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 nid01369 200150 Info: Running on 128 processors, 128 nodes, 4 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.079221 s Info: 3302.79 MB of memory in use based on /proc/self/stat Info: Configuration file is ppprod2.conf Info: Working in the current directory /work/users/tve045/TM19_popc128_D301L_3 TCL: Suspending until startup complete. Info: EXTENDED SYSTEM FILE prod1.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 50000000 Info: STEPS PER CYCLE 8 Info: PERIODIC CELL BASIS 1 61.0712 0 0 Info: PERIODIC CELL BASIS 2 0 65.195 0 Info: PERIODIC CELL BASIS 3 0 0 77.9345 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: VELOCITY FILE prod1.vel 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 prod2.dcd Info: DCD FREQUENCY 5000 Info: DCD FIRST STEP 41175000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME prod2.xst Info: XST FREQUENCY 5000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME prod2 Info: RESTART FILENAME prod2 Info: RESTART FREQUENCY 5000 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: LANGEVIN PISTON PRESSURE CONTROL ACTIVE Info: TARGET PRESSURE IS 1 BAR Info: OSCILLATION PERIOD IS 200 FS Info: DECAY TIME IS 50 FS Info: PISTON TEMPERATURE IS 310 K Info: PRESSURE CONTROL IS GROUP-BASED Info: INITIAL STRAIN RATE IS -5.55741e-06 -5.55741e-06 -6.01513e-05 Info: CELL FLUCTUATION IS ANISOTROPIC Info: SHAPE OF CELL IS CONSTRAINED IN X-Y PLANE 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 1396367239 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB equil3.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: BINARY COORDINATES prod1.coor Info: FIRST TIMESTEP 41170000 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: 1.03063 Info: TIME FOR READING PDB FILE: 0.138906 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 32306 ATOMS Info: 27065 BONDS Info: 37470 ANGLES Info: 45007 DIHEDRALS Info: 289 IMPROPERS Info: 17 CROSSTERMS Info: 0 EXCLUSIONS Info: 25698 RIGID BONDS Info: 71220 DEGREES OF FREEDOM Info: 11727 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 11727 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 188804 amu Info: TOTAL CHARGE = 6.7465e-06 e Info: MASS DENSITY = 1.01039 g/cm^3 Info: ATOM DENSITY = 0.104112 atoms/A^3 Info: ***************************** Info: Reading from binary file prod1.coor Info: Info: Entering startup at 1.51609 s, 3313.92 MB of memory in use Info: Startup phase 0 took 0.000444889 s, 3313.92 MB of memory in use Info: Startup phase 1 took 0.20556 s, 3322.04 MB of memory in use Info: Startup phase 2 took 0.000452042 s, 3322.04 MB of memory in use Info: Startup phase 3 took 0.000226021 s, 3322.04 MB of memory in use Info: PATCH GRID IS 6 (PERIODIC) BY 3 (PERIODIC) BY 4 (PERIODIC) Info: PATCH GRID IS 2-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file prod1.vel Info: REMOVING COM VELOCITY 0.00780617 0.0612875 0.0232553 Info: LARGEST PATCH (54) HAS 499 ATOMS Info: Startup phase 4 took 0.0387762 s, 3328.11 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 0.00697994 s, 3328.11 MB of memory in use Info: Startup phase 6 took 0.00551295 s, 3328.11 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 0.00817704 s, 3328.11 MB of memory in use Info: CREATING 2448 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 0.00448585 s, 3328.11 MB of memory in use Info: Startup phase 9 took 0.000241041 s, 3328.11 MB of memory in use Info: Startup phase 10 took 8.91685e-05 s, 3328.11 MB of memory in use Info: Finished startup at 1.78703 s, 3328.11 MB of memory in use Info: useSync: 1 useProxySync: 0 PRESSURE: 41170000 433.082 -40.3328 -248.201 -40.3328 -30.0117 -286.632 -248.201 -286.632 866.867 GPRESSURE: 41170000 378.406 -245.881 -153.388 -63.4494 72.6325 -168.141 -111.868 -147.176 857.636 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 41170000 1908.0629 10290.7474 6788.4848 71.2791 -67582.5483 -657.1079 0.0000 0.0000 21895.3008 -27285.7813 309.4136 -49181.0821 -27110.9854 309.4136 423.3124 436.2248 310299.0863 423.3124 436.2248 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.91876 LDB: ============== END OF LOAD BALANCING =============== 1.9191 LDB: =============== DONE WITH MIGRATION ================ 1.92005 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.38368 LDB: Largest compute 1442 load 0.103189 is 45.4% of average load 0.227186 LDB: Average compute 0.010975 is 4.8% of average load 0.227186 LDB: Partitioning computes with target load 0.022719 LDB: Partitioning compute 124 with load 0.067973 by 3 LDB: Partitioning compute 1288 with load 0.077713 by 4 LDB: Partitioning compute 1292 with load 0.028331 by 2 LDB: Partitioning compute 1302 with load 0.033209 by 2 LDB: Partitioning compute 91 with load 0.072893 by 4 LDB: Partitioning compute 562 with load 0.093385 by 5 LDB: Partitioning compute 566 with load 0.029471 by 2 LDB: Partitioning compute 576 with load 0.039239 by 2 LDB: Partitioning compute 137 with load 0.059896 by 3 LDB: Partitioning compute 1574 with load 0.085511 by 4 LDB: Partitioning compute 1578 with load 0.027769 by 2 LDB: Partitioning compute 1588 with load 0.031261 by 2 LDB: Partitioning compute 89 with load 0.058079 by 3 LDB: Partitioning compute 518 with load 0.069640 by 4 LDB: Partitioning compute 522 with load 0.030959 by 2 LDB: Partitioning compute 532 with load 0.025989 by 2 LDB: Partitioning compute 142 with load 0.071769 by 4 LDB: Partitioning compute 1684 with load 0.088251 by 4 LDB: Partitioning compute 1688 with load 0.031611 by 2 LDB: Partitioning compute 1698 with load 0.033578 by 2 LDB: Partitioning compute 109 with load 0.059446 by 3 LDB: Partitioning compute 958 with load 0.077751 by 4 LDB: Partitioning compute 962 with load 0.029797 by 2 LDB: Partitioning compute 972 with load 0.029270 by 2 LDB: Partitioning compute 82 with load 0.061813 by 3 LDB: Partitioning compute 364 with load 0.071388 by 4 LDB: Partitioning compute 368 with load 0.025451 by 2 LDB: Partitioning compute 378 with load 0.031208 by 2 LDB: Partitioning compute 78 with load 0.059416 by 3 LDB: Partitioning compute 276 with load 0.078039 by 4 LDB: Partitioning compute 290 with load 0.032492 by 2 LDB: Partitioning compute 127 with load 0.070240 by 4 LDB: Partitioning compute 1354 with load 0.087249 by 4 LDB: Partitioning compute 1358 with load 0.032127 by 2 LDB: Partitioning compute 1368 with load 0.034871 by 2 LDB: Partitioning compute 100 with load 0.063566 by 3 LDB: Partitioning compute 760 with load 0.081253 by 4 LDB: Partitioning compute 764 with load 0.031075 by 2 LDB: Partitioning compute 774 with load 0.032018 by 2 LDB: Partitioning compute 97 with load 0.071933 by 4 LDB: Partitioning compute 694 with load 0.084487 by 4 LDB: Partitioning compute 698 with load 0.032561 by 2 LDB: Partitioning compute 708 with load 0.035593 by 2 LDB: Partitioning compute 95 with load 0.073011 by 4 LDB: Partitioning compute 650 with load 0.084552 by 4 LDB: Partitioning compute 654 with load 0.030296 by 2 LDB: Partitioning compute 664 with load 0.033109 by 2 LDB: Partitioning compute 75 with load 0.060318 by 3 LDB: Partitioning compute 210 with load 0.070300 by 4 LDB: Partitioning compute 214 with load 0.026433 by 2 LDB: Partitioning compute 224 with load 0.029423 by 2 LDB: Partitioning compute 88 with load 0.060713 by 3 LDB: Partitioning compute 496 with load 0.072772 by 4 LDB: Partitioning compute 500 with load 0.025373 by 2 LDB: Partitioning compute 510 with load 0.031116 by 2 LDB: Partitioning compute 93 with load 0.066097 by 3 LDB: Partitioning compute 606 with load 0.090515 by 4 LDB: Partitioning compute 610 with load 0.029610 by 2 LDB: Partitioning compute 620 with load 0.034690 by 2 LDB: Partitioning compute 107 with load 0.058711 by 3 LDB: Partitioning compute 914 with load 0.081116 by 4 LDB: Partitioning compute 918 with load 0.027287 by 2 LDB: Partitioning compute 928 with load 0.034288 by 2 LDB: Partitioning compute 111 with load 0.059698 by 3 LDB: Partitioning compute 1002 with load 0.073461 by 4 LDB: Partitioning compute 1006 with load 0.023009 by 2 LDB: Partitioning compute 1016 with load 0.031104 by 2 LDB: Partitioning compute 118 with load 0.064744 by 3 LDB: Partitioning compute 1156 with load 0.093360 by 5 LDB: Partitioning compute 1160 with load 0.030370 by 2 LDB: Partitioning compute 1170 with load 0.033113 by 2 LDB: Partitioning compute 129 with load 0.071225 by 4 LDB: Partitioning compute 1398 with load 0.084208 by 4 LDB: Partitioning compute 1402 with load 0.030308 by 2 LDB: Partitioning compute 1412 with load 0.033337 by 2 LDB: Partitioning compute 113 with load 0.067510 by 3 LDB: Partitioning compute 1046 with load 0.082598 by 4 LDB: Partitioning compute 1050 with load 0.028209 by 2 LDB: Partitioning compute 1060 with load 0.036116 by 2 LDB: Partitioning compute 81 with load 0.065644 by 3 LDB: Partitioning compute 342 with load 0.084852 by 4 LDB: Partitioning compute 346 with load 0.028256 by 2 LDB: Partitioning compute 356 with load 0.033477 by 2 LDB: Partitioning compute 106 with load 0.070932 by 4 LDB: Partitioning compute 892 with load 0.077181 by 4 LDB: Partitioning compute 896 with load 0.029840 by 2 LDB: Partitioning compute 906 with load 0.035943 by 2 LDB: Partitioning compute 99 with load 0.076547 by 4 LDB: Partitioning compute 738 with load 0.093174 by 5 LDB: Partitioning compute 742 with load 0.033493 by 2 LDB: Partitioning compute 752 with load 0.041828 by 2 LDB: Partitioning compute 108 with load 0.067139 by 3 LDB: Partitioning compute 936 with load 0.079482 by 4 LDB: Partitioning compute 940 with load 0.025905 by 2 LDB: Partitioning compute 950 with load 0.034790 by 2 LDB: Partitioning compute 117 with load 0.056865 by 3 LDB: Partitioning compute 1134 with load 0.074920 by 4 LDB: Partitioning compute 1138 with load 0.026316 by 2 LDB: Partitioning compute 1148 with load 0.031443 by 2 LDB: Partitioning compute 79 with load 0.061486 by 3 LDB: Partitioning compute 298 with load 0.072331 by 4 LDB: Partitioning compute 302 with load 0.027282 by 2 LDB: Partitioning compute 312 with load 0.031474 by 2 LDB: Partitioning compute 135 with load 0.068566 by 4 LDB: Partitioning compute 1530 with load 0.080761 by 4 LDB: Partitioning compute 1534 with load 0.029532 by 2 LDB: Partitioning compute 1544 with load 0.033662 by 2 LDB: Partitioning compute 143 with load 0.068092 by 3 LDB: Partitioning compute 1706 with load 0.083974 by 4 LDB: Partitioning compute 1710 with load 0.029973 by 2 LDB: Partitioning compute 1720 with load 0.032511 by 2 LDB: Partitioning compute 87 with load 0.061585 by 3 LDB: Partitioning compute 474 with load 0.074238 by 4 LDB: Partitioning compute 478 with load 0.031167 by 2 LDB: Partitioning compute 488 with load 0.027320 by 2 LDB: Partitioning compute 125 with load 0.064200 by 3 LDB: Partitioning compute 1310 with load 0.072386 by 4 LDB: Partitioning compute 1314 with load 0.028278 by 2 LDB: Partitioning compute 1324 with load 0.033306 by 2 LDB: Partitioning compute 105 with load 0.071585 by 4 LDB: Partitioning compute 870 with load 0.096985 by 5 LDB: Partitioning compute 874 with load 0.034087 by 2 LDB: Partitioning compute 884 with load 0.039159 by 2 LDB: Partitioning compute 77 with load 0.064632 by 3 LDB: Partitioning compute 254 with load 0.076312 by 4 LDB: Partitioning compute 258 with load 0.024078 by 2 LDB: Partitioning compute 268 with load 0.036436 by 2 LDB: Partitioning compute 123 with load 0.063649 by 3 LDB: Partitioning compute 1266 with load 0.094298 by 5 LDB: Partitioning compute 1270 with load 0.027964 by 2 LDB: Partitioning compute 1280 with load 0.035549 by 2 LDB: Partitioning compute 101 with load 0.067412 by 3 LDB: Partitioning compute 782 with load 0.077847 by 4 LDB: Partitioning compute 786 with load 0.027254 by 2 LDB: Partitioning compute 796 with load 0.035557 by 2 LDB: Partitioning compute 141 with load 0.073331 by 4 LDB: Partitioning compute 1662 with load 0.091913 by 5 LDB: Partitioning compute 1666 with load 0.027764 by 2 LDB: Partitioning compute 1676 with load 0.038524 by 2 LDB: Partitioning compute 119 with load 0.075456 by 4 LDB: Partitioning compute 1178 with load 0.082566 by 4 LDB: Partitioning compute 1182 with load 0.032170 by 2 LDB: Partitioning compute 1192 with load 0.030138 by 2 LDB: Partitioning compute 76 with load 0.057693 by 3 LDB: Partitioning compute 232 with load 0.075906 by 4 LDB: Partitioning compute 236 with load 0.024698 by 2 LDB: Partitioning compute 246 with load 0.030206 by 2 LDB: Partitioning compute 136 with load 0.066916 by 3 LDB: Partitioning compute 1552 with load 0.086665 by 4 LDB: Partitioning compute 1556 with load 0.036289 by 2 LDB: Partitioning compute 1566 with load 0.039972 by 2 LDB: Partitioning compute 94 with load 0.073261 by 4 LDB: Partitioning compute 628 with load 0.093424 by 5 LDB: Partitioning compute 632 with load 0.030545 by 2 LDB: Partitioning compute 642 with load 0.036267 by 2 LDB: Partitioning compute 131 with load 0.078287 by 4 LDB: Partitioning compute 1442 with load 0.103189 by 5 LDB: Partitioning compute 1446 with load 0.030166 by 2 LDB: Partitioning compute 1456 with load 0.037411 by 2 LDB: Partitioning compute 112 with load 0.057814 by 3 LDB: Partitioning compute 1024 with load 0.079996 by 4 LDB: Partitioning compute 1028 with load 0.025918 by 2 LDB: Partitioning compute 1038 with load 0.028105 by 2 LDB: Partitioning compute 90 with load 0.067463 by 3 LDB: Partitioning compute 540 with load 0.095211 by 5 LDB: Partitioning compute 544 with load 0.028747 by 2 LDB: Partitioning compute 554 with load 0.035965 by 2 LDB: Partitioning compute 130 with load 0.066280 by 3 LDB: Partitioning compute 1420 with load 0.089521 by 4 LDB: Partitioning compute 1424 with load 0.025807 by 2 LDB: Partitioning compute 1434 with load 0.034363 by 2 LDB: Partitioning compute 72 with load 0.063256 by 3 LDB: Partitioning compute 144 with load 0.084990 by 4 LDB: Partitioning compute 148 with load 0.026408 by 2 LDB: Partitioning compute 158 with load 0.033283 by 2 LDB: Partitioning compute 83 with load 0.065338 by 3 LDB: Partitioning compute 386 with load 0.079783 by 4 LDB: Partitioning compute 390 with load 0.028653 by 2 LDB: Partitioning compute 400 with load 0.032038 by 2 LDB: Partitioning compute 126 with load 0.080151 by 4 LDB: Partitioning compute 1332 with load 0.097090 by 5 LDB: Partitioning compute 1336 with load 0.034362 by 2 LDB: Partitioning compute 1346 with load 0.039498 by 2 LDB: Partitioning compute 138 with load 0.074769 by 4 LDB: Partitioning compute 1596 with load 0.086200 by 4 LDB: Partitioning compute 1600 with load 0.030591 by 2 LDB: Partitioning compute 1610 with load 0.034527 by 2 LDB: Partitioning compute 74 with load 0.061295 by 3 LDB: Partitioning compute 188 with load 0.079319 by 4 LDB: Partitioning compute 192 with load 0.024403 by 2 LDB: Partitioning compute 202 with load 0.033933 by 2 LDB: Partitioning compute 96 with load 0.057755 by 3 LDB: Partitioning compute 672 with load 0.082042 by 4 LDB: Partitioning compute 676 with load 0.027090 by 2 LDB: Partitioning compute 686 with load 0.031808 by 2 LDB: Partitioning compute 73 with load 0.065110 by 3 LDB: Partitioning compute 166 with load 0.080958 by 4 LDB: Partitioning compute 170 with load 0.029192 by 2 LDB: Partitioning compute 180 with load 0.034722 by 2 LDB: Partitioning compute 121 with load 0.059968 by 3 LDB: Partitioning compute 1222 with load 0.072421 by 4 LDB: Partitioning compute 1226 with load 0.027770 by 2 LDB: Partitioning compute 1236 with load 0.027241 by 2 LDB: Partitioning compute 120 with load 0.059509 by 3 LDB: Partitioning compute 1200 with load 0.084611 by 4 LDB: Partitioning compute 1204 with load 0.029529 by 2 LDB: Partitioning compute 1214 with load 0.028817 by 2 LDB: Partitioning compute 84 with load 0.057580 by 3 LDB: Partitioning compute 408 with load 0.072519 by 4 LDB: Partitioning compute 412 with load 0.025894 by 2 LDB: Partitioning compute 422 with load 0.026308 by 2 LDB: Partitioning compute 114 with load 0.060108 by 3 LDB: Partitioning compute 1068 with load 0.079374 by 4 LDB: Partitioning compute 1072 with load 0.024717 by 2 LDB: Partitioning compute 1082 with load 0.032241 by 2 LDB: Partitioning compute 102 with load 0.070351 by 4 LDB: Partitioning compute 804 with load 0.100216 by 5 LDB: Partitioning compute 808 with load 0.034303 by 2 LDB: Partitioning compute 818 with load 0.041621 by 2 LDB: Partitioning compute 134 with load 0.076286 by 4 LDB: Partitioning compute 1508 with load 0.085780 by 4 LDB: Partitioning compute 1512 with load 0.031927 by 2 LDB: Partitioning compute 1522 with load 0.031882 by 2 LDB: Partitioning compute 132 with load 0.070449 by 4 LDB: Partitioning compute 1464 with load 0.093764 by 5 LDB: Partitioning compute 1468 with load 0.031629 by 2 LDB: Partitioning compute 1478 with load 0.033530 by 2 LDB: Partitioning compute 85 with load 0.059750 by 3 LDB: Partitioning compute 430 with load 0.072690 by 4 LDB: Partitioning compute 434 with load 0.023774 by 2 LDB: Partitioning compute 444 with load 0.030053 by 2 LDB: Partitioning compute 133 with load 0.079499 by 4 LDB: Partitioning compute 1486 with load 0.102504 by 5 LDB: Partitioning compute 1490 with load 0.031846 by 2 LDB: Partitioning compute 1500 with load 0.041308 by 2 LDB: Partitioning compute 103 with load 0.069634 by 4 LDB: Partitioning compute 826 with load 0.082428 by 4 LDB: Partitioning compute 830 with load 0.030018 by 2 LDB: Partitioning compute 840 with load 0.037977 by 2 LDB: Partitioning compute 115 with load 0.071556 by 4 LDB: Partitioning compute 1090 with load 0.092381 by 5 LDB: Partitioning compute 1094 with load 0.027508 by 2 LDB: Partitioning compute 1104 with load 0.036865 by 2 LDB: Partitioning compute 139 with load 0.063770 by 3 LDB: Partitioning compute 1618 with load 0.087901 by 4 LDB: Partitioning compute 1622 with load 0.029056 by 2 LDB: Partitioning compute 1632 with load 0.032619 by 2 LDB: Partitioning compute 110 with load 0.068001 by 3 LDB: Partitioning compute 980 with load 0.083350 by 4 LDB: Partitioning compute 984 with load 0.030786 by 2 LDB: Partitioning compute 994 with load 0.032171 by 2 LDB: Partitioning compute 92 with load 0.071863 by 4 LDB: Partitioning compute 584 with load 0.086568 by 4 LDB: Partitioning compute 588 with load 0.031179 by 2 LDB: Partitioning compute 598 with load 0.038745 by 2 LDB: Partitioning compute 140 with load 0.071740 by 4 LDB: Partitioning compute 1640 with load 0.091880 by 5 LDB: Partitioning compute 1644 with load 0.031960 by 2 LDB: Partitioning compute 1654 with load 0.037677 by 2 LDB: Partitioning compute 104 with load 0.067265 by 3 LDB: Partitioning compute 848 with load 0.088022 by 4 LDB: Partitioning compute 852 with load 0.029718 by 2 LDB: Partitioning compute 862 with load 0.035126 by 2 LDB: Partitioning compute 98 with load 0.062652 by 3 LDB: Partitioning compute 716 with load 0.085886 by 4 LDB: Partitioning compute 720 with load 0.029546 by 2 LDB: Partitioning compute 730 with load 0.037166 by 2 LDB: Partitioning compute 116 with load 0.066770 by 3 LDB: Partitioning compute 1112 with load 0.074491 by 4 LDB: Partitioning compute 1116 with load 0.025906 by 2 LDB: Partitioning compute 1126 with load 0.032269 by 2 LDB: Partitioning compute 86 with load 0.056089 by 3 LDB: Partitioning compute 452 with load 0.071223 by 4 LDB: Partitioning compute 456 with load 0.024598 by 2 LDB: Partitioning compute 466 with load 0.028645 by 2 LDB: Partitioning compute 122 with load 0.060287 by 3 LDB: Partitioning compute 1244 with load 0.079622 by 4 LDB: Partitioning compute 1248 with load 0.029274 by 2 LDB: Partitioning compute 1258 with load 0.031163 by 2 LDB: Partitioning compute 128 with load 0.069542 by 4 LDB: Partitioning compute 1376 with load 0.098004 by 5 LDB: Partitioning compute 1380 with load 0.033825 by 2 LDB: Partitioning compute 1390 with load 0.042302 by 2 LDB: Partitioning compute 80 with load 0.060823 by 3 LDB: Partitioning compute 320 with load 0.081038 by 4 LDB: Partitioning compute 324 with load 0.023986 by 2 LDB: Partitioning compute 334 with load 0.031937 by 2 LDB: Increased migratable compute count from 2016 to 2560 LDB: Largest unpartitionable compute is 0.016223 LDB: ============== END OF LOAD BALANCING =============== 2.38874 LDB: =============== DONE WITH MIGRATION ================ 2.39403 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.0144889 s/step 0.083848 days/ns 3328.11 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.51396 LDB: ============== END OF LOAD BALANCING =============== 2.5141 LDB: =============== DONE WITH MIGRATION ================ 2.51508 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2.97358 LDB: Largest compute 2982 load 0.024178 is 10.7% of average load 0.225477 LDB: Average compute 0.008608 is 3.8% of average load 0.225477 LDB: TIME 2.97551 LOAD: AVG 0.225477 MAX 0.457314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3328.11 MB LDB: TIME 2.98634 LOAD: AVG 0.225477 MAX 0.270572 PROXIES: TOTAL 1214 MAXPE 17 MAXPATCH 20 TorusLB MEM: 3328.11 MB LDB: ============== END OF LOAD BALANCING =============== 3.00184 LDB: =============== DONE WITH MIGRATION ================ 3.00528 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.014277 s/step 0.0826212 days/ns 3346.11 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.38713 LDB: Largest compute 124 load 0.034309 is 11.0% of average load 0.312467 LDB: Average compute 0.011578 is 3.7% of average load 0.312467 LDB: TIME 3.38928 LOAD: AVG 0.312467 MAX 0.375185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3358.11 MB LDB: TIME 3.39166 LOAD: AVG 0.312467 MAX 0.375185 PROXIES: TOTAL 1214 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3358.11 MB LDB: TIME 3.40508 LOAD: AVG 0.312467 MAX 0.331171 PROXIES: TOTAL 1157 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3358.11 MB LDB: ============== END OF LOAD BALANCING =============== 3.40829 LDB: =============== DONE WITH MIGRATION ================ 3.41083 Info: useSync: 1 useProxySync: 0 Info: Initial time: 128 CPUs 0.00952553 s/step 0.0551246 days/ns 3358.11 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.77925 LDB: Largest compute 124 load 0.034121 is 11.1% of average load 0.306687 LDB: Average compute 0.011579 is 3.8% of average load 0.306687 LDB: TIME 3.78148 LOAD: AVG 0.306687 MAX 0.335908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3364.11 MB LDB: TIME 3.7837 LOAD: AVG 0.306687 MAX 0.335908 PROXIES: TOTAL 1157 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3364.11 MB LDB: TIME 3.78537 LOAD: AVG 0.306687 MAX 0.324913 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3364.11 MB LDB: ============== END OF LOAD BALANCING =============== 3.78781 LDB: =============== DONE WITH MIGRATION ================ 3.79032 Info: useSync: 1 useProxySync: 0 Info: Benchmark time: 128 CPUs 0.00921075 s/step 0.053303 days/ns 3364.11 MB memory Info: Benchmark time: 128 CPUs 0.00901318 s/step 0.0521596 days/ns 3370.11 MB memory Info: Benchmark time: 128 CPUs 0.00905343 s/step 0.0523925 days/ns 3370.11 MB memory PRESSURE: 41170500 -43.8797 86.7943 238.453 86.7943 165.467 511.517 238.453 511.517 -255.846 GPRESSURE: 41170500 -72.6277 200.683 303.88 107.968 136.618 463.455 177.821 410.034 -213.392 PRESSAVG: 41170500 19.5409 9.68348 26.6816 9.68348 56.0528 -61.2162 26.6816 -61.2162 -1.72323 GPRESSAVG: 41170500 18.6439 11.0909 25.8935 9.56999 55.7831 -63.34 25.9677 -59.9845 -1.54922 TIMING: 41170500 CPU: 5.09157, 0.0100918/step Wall: 5.09157, 0.0100918/step, 24.7515 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41170500 1861.8420 10263.5394 6845.3074 79.7670 -67787.1942 -642.5513 0.0000 0.0000 22051.1399 -27328.1498 311.6158 -49379.2898 -27153.5171 311.6109 -44.7528 -49.8006 309431.6317 24.6235 24.2926 PRESSURE: 41171000 101.452 -251.118 162.033 -251.118 -420.798 112.829 162.033 112.829 194.954 GPRESSURE: 41171000 118.933 -209.529 82.2446 -59.6869 -323.955 16.4294 152.019 -5.59354 116.324 PRESSAVG: 41171000 -43.2587 63.4472 24.0037 63.4472 -30.5439 -7.48446 24.0037 -7.48446 -12.7962 GPRESSAVG: 41171000 -42.1986 62.3089 25.3175 62.9217 -30.6315 -8.66926 26.4278 -8.5232 -12.8604 TIMING: 41171000 CPU: 9.58851, 0.00899388/step Wall: 9.58851, 0.00899388/step, 22.0575 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41171000 1823.3614 10319.5076 6853.8899 83.7545 -67588.0696 -774.2145 0.0000 0.0000 21965.2573 -27316.5135 310.4021 -49281.7708 -27148.4188 309.8031 -41.4639 -29.5657 310469.1290 -28.8663 -28.5635 PRESSURE: 41171500 470.057 272.443 -327.929 272.443 -81.1489 513.975 -327.929 513.975 -56.4798 GPRESSURE: 41171500 406.385 263.866 -292.911 361.998 70.6341 455.551 -313.184 474.706 -73.1481 PRESSAVG: 41171500 -58.0666 20.7954 -53.6165 20.7954 83.2928 40.3647 -53.6165 40.3647 -3.35481 GPRESSAVG: 41171500 -58.2737 19.2857 -53.7958 21.3567 82.883 40.1099 -53.1852 39.6605 -5.25593 TIMING: 41171500 CPU: 14.0533, 0.00892967/step Wall: 14.0533, 0.00892967/step, 21.8988 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41171500 1836.9135 10285.3042 6825.4217 80.1545 -67719.0900 -539.2026 0.0000 0.0000 22037.2839 -27193.2148 311.4200 -49230.4986 -27019.7437 310.8515 110.8095 134.6235 310965.0151 7.2905 6.4511 LDB: ============= START OF LOAD BALANCING ============== 17.7868 LDB: ============== END OF LOAD BALANCING =============== 17.7869 LDB: =============== DONE WITH MIGRATION ================ 17.7879 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18.1484 LDB: Largest compute 280 load 0.035730 is 11.9% of average load 0.300723 LDB: Average compute 0.011292 is 3.8% of average load 0.300723 LDB: TIME 18.1514 LOAD: AVG 0.300723 MAX 0.337262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3376.11 MB LDB: TIME 18.1528 LOAD: AVG 0.300723 MAX 0.337262 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3376.11 MB LDB: TIME 18.1555 LOAD: AVG 0.300723 MAX 0.318746 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3376.11 MB LDB: ============== END OF LOAD BALANCING =============== 18.1574 LDB: =============== DONE WITH MIGRATION ================ 18.1601 Info: useSync: 1 useProxySync: 0 PRESSURE: 41172000 212.25 51.9245 -81.0438 51.9245 588.606 -160.331 -81.0438 -160.331 -397.643 GPRESSURE: 41172000 86.9263 70.0572 16.9001 -95.4893 680.213 -218.451 72.3633 -236.293 -286.759 PRESSAVG: 41172000 49.5355 92.9987 -54.8001 92.9987 20.6054 34.4873 -54.8001 34.4873 -19.9958 GPRESSAVG: 41172000 48.053 91.9904 -54.121 93.6666 21.3238 34.2754 -54.6811 34.9499 -21.0056 TIMING: 41172000 CPU: 18.5771, 0.00904761/step Wall: 18.5771, 0.00904761/step, 22.1868 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41172000 1881.3889 10310.9465 6832.3844 74.0314 -67859.6799 -535.2410 0.0000 0.0000 22185.8653 -27110.3043 313.5197 -49296.1696 -26928.2391 312.1345 134.4046 160.1269 310069.0969 16.7150 16.1237 PRESSURE: 41172500 39.1231 -182.857 123.177 -182.857 -430.613 -48.4869 123.177 -48.4869 -21.327 GPRESSURE: 41172500 21.0166 -77.9106 93.5272 -198.849 -225.221 58.9007 135.082 105.143 -140.979 PRESSAVG: 41172500 6.39277 4.21127 7.12209 4.21127 -18.9055 -42.4623 7.12209 -42.4623 -4.44441 GPRESSAVG: 41172500 3.58664 3.51875 5.16864 4.13617 -17.7104 -43.2435 8.93744 -40.3505 -6.27939 TIMING: 41172500 CPU: 23.1164, 0.00907853/step Wall: 23.1164, 0.00907853/step, 22.2613 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41172500 1852.9402 10289.8147 6852.8549 81.9101 -67775.0755 -729.0550 0.0000 0.0000 21672.4902 -27754.1204 306.2649 -49426.6106 -27582.1578 310.2331 -137.6055 -115.0612 309741.7984 -5.6524 -6.8011 PRESSURE: 41173000 495.853 97.9161 -276.71 97.9161 110.886 -189.419 -276.71 -189.419 688.004 GPRESSURE: 41173000 545.09 164.454 -365.331 -126.005 162.216 -203.297 -264.047 -128.212 625.364 PRESSAVG: 41173000 47.2665 -45.7217 -50.6985 -45.7217 -26.0757 -27.6901 -50.6985 -27.6901 -12.9089 GPRESSAVG: 41173000 47.7574 -45.724 -49.0973 -48.2317 -27.0175 -27.6303 -49.9901 -28.7196 -13.4583 TIMING: 41173000 CPU: 27.6652, 0.00909759/step Wall: 27.6652, 0.00909759/step, 22.3068 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41173000 1828.4771 10271.8190 6830.9231 80.8313 -67928.3882 -553.7150 0.0000 0.0000 22004.3902 -27465.6624 310.9551 -49470.0526 -27289.9380 308.6321 431.5812 444.2236 309290.9948 2.7606 2.4272 LDB: ============= START OF LOAD BALANCING ============== 32.348 LDB: ============== END OF LOAD BALANCING =============== 32.3481 LDB: =============== DONE WITH MIGRATION ================ 32.3491 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32.7118 LDB: Largest compute 2510 load 0.033957 is 11.3% of average load 0.301575 LDB: Average compute 0.011322 is 3.8% of average load 0.301575 LDB: TIME 32.7149 LOAD: AVG 0.301575 MAX 0.331565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3376.11 MB LDB: TIME 32.7168 LOAD: AVG 0.301575 MAX 0.331565 PROXIES: TOTAL 1153 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3376.11 MB LDB: TIME 32.7214 LOAD: AVG 0.301575 MAX 0.319242 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3376.11 MB LDB: ============== END OF LOAD BALANCING =============== 32.7241 LDB: =============== DONE WITH MIGRATION ================ 32.7266 Info: useSync: 1 useProxySync: 0 PRESSURE: 41173500 277.393 -46.1644 283.043 -46.1644 -414.633 611.145 283.043 611.145 -346.528 GPRESSURE: 41173500 269.763 8.01622 335.024 20.3749 -480.956 575.068 318.955 569.017 -232.471 PRESSAVG: 41173500 59.1819 -6.03718 -47.2772 -6.03718 -33.8515 -25.7643 -47.2772 -25.7643 -36.4109 GPRESSAVG: 41173500 58.1412 -7.9233 -45.2891 -3.93787 -33.4309 -24.9798 -47.6609 -27.4694 -37.6293 TIMING: 41173500 CPU: 32.2234, 0.00911634/step Wall: 32.2234, 0.00911634/step, 22.3515 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41173500 1850.0037 10425.8582 6833.2850 86.6834 -67824.4913 -701.2887 0.0000 0.0000 21995.7861 -27334.1635 310.8336 -49329.9497 -27163.0392 310.8946 -161.2561 -147.8880 310221.0761 -3.6935 -4.3063 PRESSURE: 41174000 -60.3308 355.176 -79.7802 355.176 350.304 90.1202 -79.7802 90.1202 846.406 GPRESSURE: 41174000 110.178 348.843 7.0157 450.803 309.299 19.6612 -12.2027 -167.093 761.315 PRESSAVG: 41174000 10.0758 10.728 -6.01749 10.728 5.61946 -4.72583 -6.01749 -4.72583 1.96351 GPRESSAVG: 41174000 10.7754 11.9577 -6.8097 8.19645 5.37045 -4.83724 -6.55786 -5.19503 1.76944 TIMING: 41174000 CPU: 36.742, 0.00903725/step Wall: 36.742, 0.00903725/step, 22.1563 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41174000 1868.8036 10330.0716 6817.3698 83.0433 -67712.2069 -491.8883 0.0000 0.0000 21743.2079 -27361.5990 307.2643 -49104.8070 -27192.4412 310.4407 378.7932 393.5977 310399.0978 5.8863 5.9718 PRESSURE: 41174500 -461.411 -513.986 -40.8162 -513.986 315.034 -58.6661 -40.8162 -58.6661 414.506 GPRESSURE: 41174500 -447.228 -631.163 -187.024 -366.849 335.63 61.8405 44.7629 -62.9742 412.253 PRESSAVG: 41174500 51.7773 -20.4269 -79.2121 -20.4269 -44.6489 7.68022 -79.2121 7.68022 -1.36839 GPRESSAVG: 41174500 51.4782 -22.2234 -79.473 -18.5866 -44.2176 8.72231 -78.548 9.86843 -0.935217 TIMING: 41174500 CPU: 41.3495, 0.00921497/step Wall: 41.3495, 0.00921496/step, 22.5907 hours remaining, 3376.105469 MB of memory in use. ENERGY: 41174500 1910.6088 10431.9133 6755.5423 87.1839 -67735.9420 -752.1352 0.0000 0.0000 21936.4389 -27366.3901 309.9949 -49302.8290 -27198.7937 310.3568 89.3767 100.2183 310099.4916 1.9200 2.1085 LDB: ============= START OF LOAD BALANCING ============== 46.9462 LDB: ============== END OF LOAD BALANCING =============== 46.9464 LDB: =============== DONE WITH MIGRATION ================ 46.9474 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47.315 LDB: Largest compute 136 load 0.035724 is 11.8% of average load 0.302005 LDB: Average compute 0.011347 is 3.8% of average load 0.302005 LDB: TIME 47.3171 LOAD: AVG 0.302005 MAX 0.329457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3376.11 MB LDB: TIME 47.3196 LOAD: AVG 0.302005 MAX 0.329457 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3376.11 MB LDB: TIME 47.3233 LOAD: AVG 0.302005 MAX 0.320101 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3376.11 MB LDB: ============== END OF LOAD BALANCING =============== 47.3252 LDB: =============== DONE WITH MIGRATION ================ 47.3273 Info: useSync: 1 useProxySync: 0 PRESSURE: 41175000 -756.232 -640.903 366.412 -640.903 -105.097 -48.2859 366.412 -48.2859 -63.6622 GPRESSURE: 41175000 -791.701 -338.249 275.448 -572.708 27.8627 8.7853 190.251 -13.6064 -47.8697 PRESSAVG: 41175000 -10.7239 -23.2958 16.5763 -23.2958 53.0394 23.4211 16.5763 23.4211 -16.3252 GPRESSAVG: 41175000 -11.5037 -23.9473 19.3846 -24.1712 53.2373 25.4006 15.3563 19.7968 -16.1853 TIMING: 41175000 CPU: 45.9379, 0.0091769/step Wall: 45.9379, 0.0091769/step, 22.4962 hours remaining, 3515.257812 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: 41175000 1904.4987 10329.8286 6827.2506 81.6050 -67853.5481 -787.0458 0.0000 0.0000 21781.7988 -27715.6121 307.8096 -49497.4109 -27547.8362 309.3348 -308.3303 -270.5694 310619.5711 8.6635 8.5161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41175000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 41175000 WRITING COORDINATES TO RESTART FILE AT STEP 41175000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41175000) takes 0.004 seconds, 3515.258 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41175000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=41175000) takes 0.002 seconds, 3515.258 MB of memory in use PRESSURE: 41175500 79.0134 -82.6829 -162.304 -82.6829 -199.012 106.116 -162.304 106.116 -321.525 GPRESSURE: 41175500 79.7074 -312.767 -258.898 -27.0672 -182.76 35.6103 -184.4 371.24 -299.621 PRESSAVG: 41175500 29.5974 -15.8363 -8.86993 -15.8363 -57.9401 3.94517 -8.86993 3.94517 -23.3655 GPRESSAVG: 41175500 28.8025 -18.11 -10.8563 -13.0878 -59.4756 1.39729 -6.57554 4.00897 -22.6932 TIMING: 41175500 CPU: 50.4947, 0.00911354/step Wall: 50.4947, 0.00911354/step, 22.3396 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41175500 1862.1989 10281.1208 6861.0253 79.3478 -68133.6775 -612.6034 0.0000 0.0000 22030.6217 -27631.9664 311.3258 -49662.5881 -27459.7803 308.0661 -147.1746 -134.2246 309911.7594 -17.2361 -17.7888 PRESSURE: 41176000 187.406 -256.978 -114.242 -256.978 -598.221 -62.3118 -114.242 -62.3118 11.2942 GPRESSURE: 41176000 54.4134 -197.405 58.7772 -324.315 -450.034 -18.8483 13.5119 210.303 120.182 PRESSAVG: 41176000 16.2145 -74.2712 -21.1389 -74.2712 -2.39462 -52.2478 -21.1389 -52.2478 18.6337 GPRESSAVG: 41176000 16.0561 -73.1614 -20.6956 -74.5827 -1.918 -52.1499 -20.8045 -55.0608 17.281 TIMING: 41176000 CPU: 55.0863, 0.00918323/step Wall: 55.0863, 0.00918323/step, 22.5091 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41176000 1809.2251 10287.8199 6844.1076 84.3855 -67932.7889 -570.1374 0.0000 0.0000 21637.1492 -27840.2390 305.7655 -49477.3881 -27660.2787 307.7739 -133.1738 -91.8128 310969.7488 10.8178 10.4731 PRESSURE: 41176500 104.018 -30.3212 -35.4084 -30.3212 541.627 284.318 -35.4084 284.318 -228.02 GPRESSURE: 41176500 310.916 7.64745 -15.3312 55.8852 497.079 383.482 -160.411 295.514 -343.702 PRESSAVG: 41176500 -16.2365 -8.37981 52.522 -8.37981 42.0573 9.6065 52.522 9.6065 12.7214 GPRESSAVG: 41176500 -13.8979 -8.25472 52.7241 -7.26066 40.6281 9.57072 53.8733 9.13707 10.8332 TIMING: 41176500 CPU: 59.6193, 0.00906587/step Wall: 59.6193, 0.00906587/step, 22.2202 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41176500 1889.0808 10346.0413 6860.6704 82.7546 -67804.6281 -828.8072 0.0000 0.0000 21791.8296 -27663.0587 307.9513 -49454.8883 -27502.3826 307.5067 139.2082 154.7644 309989.6861 12.8474 12.5211 LDB: ============= START OF LOAD BALANCING ============== 61.5677 LDB: ============== END OF LOAD BALANCING =============== 61.5678 LDB: =============== DONE WITH MIGRATION ================ 61.5687 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61.9316 LDB: Largest compute 130 load 0.036381 is 12.0% of average load 0.302240 LDB: Average compute 0.011322 is 3.7% of average load 0.302240 LDB: TIME 61.9345 LOAD: AVG 0.30224 MAX 0.334283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3515.26 MB LDB: TIME 61.9363 LOAD: AVG 0.30224 MAX 0.334283 PROXIES: TOTAL 1152 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3515.26 MB LDB: TIME 61.9381 LOAD: AVG 0.30224 MAX 0.319932 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3515.26 MB LDB: ============== END OF LOAD BALANCING =============== 61.9399 LDB: =============== DONE WITH MIGRATION ================ 61.9424 Info: useSync: 1 useProxySync: 0 PRESSURE: 41177000 324.114 -40.7194 -209.822 -40.7194 365.383 200.425 -209.822 200.425 446.063 GPRESSURE: 41177000 257.269 -16.2086 -396.92 128.372 426.481 169.829 -66.1207 307.859 536.836 PRESSAVG: 41177000 -19.9145 11.9499 -41.6959 11.9499 37.4158 3.12483 -41.6959 3.12483 -8.22108 GPRESSAVG: 41177000 -20.9281 13.6793 -40.743 12.2183 34.3852 2.93498 -41.9128 1.10581 -6.25283 TIMING: 41177000 CPU: 64.1996, 0.00916071/step Wall: 64.1996, 0.00916071/step, 22.4514 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41177000 1822.0298 10325.3631 6796.3213 88.2722 -67577.3746 -773.9644 0.0000 0.0000 22094.4135 -27224.9391 312.2273 -49319.3526 -27048.1595 309.4482 378.5199 406.8619 310296.5691 3.0934 2.4014 PRESSURE: 41177500 309.658 71.0846 558.704 71.0846 -239.358 -89.996 558.704 -89.996 85.6642 GPRESSURE: 41177500 192.563 -16.1577 504.3 283.495 -194.949 -149.942 516.115 -7.18732 251.392 PRESSAVG: 41177500 32.6191 47.1655 -61.7114 47.1655 -9.97771 58.9325 -61.7114 58.9325 -32.9025 GPRESSAVG: 41177500 33.5881 48.3439 -62.0522 47.6674 -10.416 60.5805 -59.0728 60.6863 -32.8381 TIMING: 41177500 CPU: 68.7657, 0.00913225/step Wall: 68.7657, 0.00913225/step, 22.3804 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41177500 1926.7251 10498.3115 6869.6988 84.9332 -67937.9068 -748.8478 0.0000 0.0000 21917.5448 -27389.5412 309.7279 -49307.0860 -27223.8925 310.5018 51.9882 83.0019 309459.6274 -3.4204 -3.2220 PRESSURE: 41178000 760.037 -31.2541 -18.3838 -31.2541 514.434 -47.1146 -18.3838 -47.1146 -85.3315 GPRESSURE: 41178000 902.477 45.6415 -83.2868 22.288 422.6 92.3774 -104.393 -146.712 -129.873 PRESSAVG: 41178000 -51.6925 47.9168 1.9798 47.9168 6.10734 -2.68598 1.9798 -2.68598 -16.1435 GPRESSAVG: 41178000 -52.0089 47.8017 3.59863 47.4361 7.15744 -1.59618 0.0992131 -1.70736 -14.016 TIMING: 41178000 CPU: 73.3329, 0.0091343/step Wall: 73.3329, 0.0091343/step, 22.3841 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41178000 1834.2043 10351.2671 6795.6601 77.2686 -67517.4089 -793.6503 0.0000 0.0000 21853.9010 -27398.7581 308.8285 -49252.6591 -27224.2256 309.4259 396.3798 398.4016 310565.9753 -20.5762 -19.6225 LDB: ============= START OF LOAD BALANCING ============== 76.1967 LDB: ============== END OF LOAD BALANCING =============== 76.1968 LDB: =============== DONE WITH MIGRATION ================ 76.1986 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76.5635 LDB: Largest compute 2510 load 0.036291 is 12.0% of average load 0.301960 LDB: Average compute 0.011344 is 3.8% of average load 0.301960 LDB: TIME 76.5665 LOAD: AVG 0.30196 MAX 0.331612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3515.26 MB LDB: TIME 76.5684 LOAD: AVG 0.30196 MAX 0.331612 PROXIES: TOTAL 1151 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3515.26 MB LDB: TIME 76.5717 LOAD: AVG 0.30196 MAX 0.319332 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3515.26 MB LDB: ============== END OF LOAD BALANCING =============== 76.5743 LDB: =============== DONE WITH MIGRATION ================ 76.5767 Info: useSync: 1 useProxySync: 0 PRESSURE: 41178500 -229.173 -121.118 -386.676 -121.118 -83.9571 -222.092 -386.676 -222.092 -99.1087 GPRESSURE: 41178500 -83.6785 -63.3158 -365.941 -85.4387 -141.227 -60.9075 -187.941 -74.1111 -187.056 PRESSAVG: 41178500 14.92 -20.0612 5.46653 -20.0612 7.62169 13.0135 5.46653 13.0135 -1.95655 GPRESSAVG: 41178500 15.8943 -19.8626 5.31007 -19.9257 7.54683 14.2749 5.38527 12.9007 -1.65623 TIMING: 41178500 CPU: 77.8943, 0.00912277/step Wall: 77.8943, 0.00912277/step, 22.3546 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41178500 1871.3437 10206.3238 6833.2717 78.4820 -67724.0514 -672.6592 0.0000 0.0000 21693.6527 -27713.6368 306.5640 -49407.2894 -27542.9387 309.1304 -137.4130 -137.3203 310005.0288 6.8617 7.2616 PRESSURE: 41179000 -165.304 -66.5693 -147.204 -66.5693 302.735 69.9324 -147.204 69.9324 -532.609 GPRESSURE: 41179000 -131.428 -117.209 -112.387 30.7458 293.299 77.4661 -175.618 7.36867 -490.194 PRESSAVG: 41179000 -25.7784 -51.355 20.1454 -51.355 36.0474 -23.7134 20.1454 -23.7134 -10.5027 GPRESSAVG: 41179000 -26.3254 -52.306 19.9379 -52.294 35.653 -23.8433 19.8375 -23.7021 -9.855 TIMING: 41179000 CPU: 82.4305, 0.0090724/step Wall: 82.4305, 0.0090724/step, 22.2299 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41179000 1844.2327 10334.9925 6844.4074 77.5679 -67801.6175 -692.9709 0.0000 0.0000 22143.1759 -27250.2121 312.9164 -49393.3879 -27071.9059 310.2981 -131.7258 -109.4408 309034.1946 -0.0779 -0.1758 PRESSURE: 41179500 -852.382 98.2069 187.151 98.2069 185.183 -152.094 187.151 -152.094 -23.6088 GPRESSURE: 41179500 -756.065 25.732 207.886 -20.4575 106.136 -262.318 181.544 -272.705 16.316 PRESSAVG: 41179500 24.5099 -0.946197 16.3116 -0.946197 -40.1414 -33.1765 16.3116 -33.1765 56.012 GPRESSAVG: 41179500 26.1802 -1.97152 15.7282 -1.12216 -42.6864 -33.5808 16.373 -32.7635 55.4979 TIMING: 41179500 CPU: 86.9616, 0.00906228/step Wall: 86.9616, 0.00906228/step, 22.2038 hours remaining, 3515.257812 MB of memory in use. ENERGY: 41179500 1932.5096 10363.2416 6856.3142 78.7159 -67485.7152 -911.3471 0.0000 0.0000 21964.3428 -27201.9382 310.3892 -49166.2810 -27033.2839 310.1833 -230.2691 -211.2041 310304.0439 13.4602 12.9972 LDB: ============= START OF LOAD BALANCING ============== 90.7285 LDB: ============== END OF LOAD BALANCING =============== 90.7286 LDB: =============== DONE WITH MIGRATION ================ 90.7304 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 91.0964 LDB: Largest compute 2529 load 0.035699 is 11.8% of average load 0.301536 LDB: Average compute 0.011342 is 3.8% of average load 0.301536 LDB: TIME 91.0994 LOAD: AVG 0.301536 MAX 0.334785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3515.26 MB LDB: TIME 91.1012 LOAD: AVG 0.301536 MAX 0.334785 PROXIES: TOTAL 1148 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3515.26 MB LDB: TIME 91.1044 LOAD: AVG 0.301536 MAX 0.319589 PROXIES: TOTAL 1147 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3515.26 MB LDB: ============== END OF LOAD BALANCING =============== 91.1065 LDB: =============== DONE WITH MIGRATION ================ 91.1082 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41180000 WRITING COORDINATES TO RESTART FILE AT STEP 41180000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41180000) takes 0.004 seconds, 3545.668 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41180000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=41180000) takes 0.003 seconds, 3545.668 MB of memory in use PRESSURE: 41180000 -213.124 108.885 -305.062 108.885 -212.624 -303.557 -305.062 -303.557 319.304 GPRESSURE: 41180000 -77.745 108.4 -342.903 112.779 -184.469 -332.848 -432.524 -347.288 182.236 PRESSAVG: 41180000 -50.0529 51.0744 -7.76863 51.0744 21.3755 50.9337 -7.76863 50.9337 -0.914501 GPRESSAVG: 41180000 -52.8949 50.7821 -8.17801 53.8308 22.1068 50.8704 -6.60196 51.2325 0.56629 TIMING: 41180000 CPU: 91.5607, 0.00919821/step Wall: 91.5607, 0.00919822/step, 22.5356 hours remaining, 3545.667969 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: 41180000 1811.8782 10488.6098 6830.3332 77.3993 -67616.7704 -741.9054 0.0000 0.0000 22057.5611 -27092.8942 311.7065 -49150.4552 -26920.2588 311.6288 -35.4812 -26.6595 310274.2029 -9.8640 -10.0739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41180000 PRESSURE: 41180500 175.4 -273.592 300.806 -273.592 300.803 255.095 300.806 255.095 -24.2441 GPRESSURE: 41180500 122.218 -60.3173 119.808 -259.892 268.87 -23.4905 358.157 322.126 70.5505 PRESSAVG: 41180500 -28.9352 17.7862 15.0237 17.7862 43.6647 10.1346 15.0237 10.1346 -2.03196 GPRESSAVG: 41180500 -29.6103 15.8307 15.8002 17.4396 46.2463 9.55441 12.4204 13.0023 -2.28945 TIMING: 41180500 CPU: 96.1069, 0.00909238/step Wall: 96.1069, 0.00909238/step, 22.2751 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41180500 1898.4524 10334.9909 6837.7045 72.9104 -67453.8378 -791.8117 0.0000 0.0000 21968.3166 -27133.2748 310.4454 -49101.5914 -26958.7503 311.0136 150.6528 153.8796 311128.1023 4.2325 4.7822 PRESSURE: 41181000 2.90449 -46.7263 156.514 -46.7263 273.476 -2.87538 156.514 -2.87538 934.554 GPRESSURE: 41181000 65.6751 3.78351 -12.6425 33.1779 237.888 89.5595 208.108 -80.0861 914.364 PRESSAVG: 41181000 26.6032 -10.613 -83.6876 -10.613 26.4673 -51.8955 -83.6876 -51.8955 -0.445507 GPRESSAVG: 41181000 27.8478 -9.56456 -82.5456 -9.56919 25.4049 -49.7555 -82.5606 -52.2531 -0.329455 TIMING: 41181000 CPU: 100.63, 0.0090456/step Wall: 100.63, 0.0090456/step, 22.1592 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41181000 1840.8667 10392.7158 6861.2975 90.1651 -68125.9546 -590.0928 0.0000 0.0000 22199.0557 -27331.9467 313.7061 -49531.0024 -27156.1352 310.3630 403.6451 405.9757 309774.9542 17.5416 17.6411 LDB: ============= START OF LOAD BALANCING ============== 105.286 LDB: ============== END OF LOAD BALANCING =============== 105.286 LDB: =============== DONE WITH MIGRATION ================ 105.287 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 105.648 LDB: Largest compute 2539 load 0.036718 is 12.2% of average load 0.300996 LDB: Average compute 0.011298 is 3.8% of average load 0.300996 LDB: TIME 105.651 LOAD: AVG 0.300996 MAX 0.329946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3545.67 MB LDB: TIME 105.653 LOAD: AVG 0.300996 MAX 0.329946 PROXIES: TOTAL 1147 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3545.67 MB LDB: TIME 105.657 LOAD: AVG 0.300996 MAX 0.318969 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3545.67 MB LDB: ============== END OF LOAD BALANCING =============== 105.66 LDB: =============== DONE WITH MIGRATION ================ 105.662 Info: useSync: 1 useProxySync: 0 PRESSURE: 41181500 -253.146 -24.1048 -198.961 -24.1048 -707.286 76.2713 -198.961 76.2713 -147.199 GPRESSURE: 41181500 -181.703 159.235 -4.93719 -88.4021 -687.432 -102.201 -211.939 269.775 -142.822 PRESSAVG: 41181500 -47.5924 -2.54172 -19.9845 -2.54172 59.2975 -3.25883 -19.9845 -3.25883 -45.3225 GPRESSAVG: 41181500 -48.2978 -1.44363 -20.3605 -1.96899 61.1828 -1.83427 -22.7417 -1.31621 -44.979 TIMING: 41181500 CPU: 105.175, 0.00909079/step Wall: 105.175, 0.00909079/step, 22.2687 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41181500 1891.1811 10391.3201 6818.8828 84.5826 -67547.8864 -807.8007 0.0000 0.0000 21810.7930 -27358.9275 308.2193 -49169.7205 -27187.7360 310.3342 -369.2103 -337.3189 311159.4941 -11.2058 -10.6980 PRESSURE: 41182000 -294.336 389.222 -40.4962 389.222 -159.202 388.71 -40.4962 388.71 -226.324 GPRESSURE: 41182000 -272.425 36.2586 -107.456 455.764 -165.371 478.577 -199.499 266.533 -144.796 PRESSAVG: 41182000 41.5397 14.6136 -42.0847 14.6136 -14.5693 -27.473 -42.0847 -27.473 -0.349618 GPRESSAVG: 41182000 42.1222 15.2366 -43.6264 12.9232 -16.261 -29.0078 -41.9106 -26.9753 -0.704214 TIMING: 41182000 CPU: 109.744, 0.0091386/step Wall: 109.744, 0.0091386/step, 22.3845 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41182000 1914.1250 10506.1216 6882.1591 83.1748 -67852.1863 -693.8692 0.0000 0.0000 22058.5325 -27101.9425 311.7203 -49160.4751 -26932.2409 310.9605 -226.6204 -194.1973 309984.7326 8.8736 8.3857 PRESSURE: 41182500 354.014 2.60726 137.933 2.60726 -55.9515 -82.1557 137.933 -82.1557 379.569 GPRESSURE: 41182500 346.127 173.649 166.211 152.655 -81.5901 21.4664 214.09 -126.763 422.529 PRESSAVG: 41182500 9.05061 13.4319 -34.1742 13.4319 34.4721 6.17639 -34.1742 6.17639 3.93559 GPRESSAVG: 41182500 8.10139 14.2434 -33.414 16.6788 34.0305 7.54684 -33.3023 7.29238 3.86681 TIMING: 41182500 CPU: 114.302, 0.00911488/step Wall: 114.302, 0.00911488/step, 22.3251 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41182500 1814.7703 10323.4622 6840.3467 81.7797 -67584.8792 -777.4461 0.0000 0.0000 22056.7885 -27245.1780 311.6956 -49301.9664 -27073.6592 311.4960 225.8773 229.0220 310073.9350 15.8194 15.3329 LDB: ============= START OF LOAD BALANCING ============== 119.909 LDB: ============== END OF LOAD BALANCING =============== 119.909 LDB: =============== DONE WITH MIGRATION ================ 119.911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 120.28 LDB: Largest compute 280 load 0.036505 is 12.1% of average load 0.301553 LDB: Average compute 0.011387 is 3.8% of average load 0.301553 LDB: TIME 120.283 LOAD: AVG 0.301553 MAX 0.332704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3545.67 MB LDB: TIME 120.285 LOAD: AVG 0.301553 MAX 0.332704 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3545.67 MB LDB: TIME 120.289 LOAD: AVG 0.301553 MAX 0.319581 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3545.67 MB LDB: ============== END OF LOAD BALANCING =============== 120.292 LDB: =============== DONE WITH MIGRATION ================ 120.294 Info: useSync: 1 useProxySync: 0 PRESSURE: 41183000 341.76 76.2663 332.629 76.2663 -479.24 319.138 332.629 319.138 -261.173 GPRESSURE: 41183000 227.381 233.199 203.24 30.2529 -386.174 103.413 413.904 333.194 -224.43 PRESSAVG: 41183000 32.6535 -12.5023 -8.33121 -12.5023 -15.2195 -50.3661 -8.33121 -50.3661 -6.60985 GPRESSAVG: 41183000 33.0688 -13.7613 -6.98778 -13.9036 -16.2915 -45.9536 -10.5342 -50.6486 -8.60608 TIMING: 41183000 CPU: 118.892, 0.00918104/step Wall: 118.892, 0.00918104/step, 22.4859 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41183000 1940.8894 10388.5649 6871.7832 79.4528 -67533.1764 -759.7775 0.0000 0.0000 21862.6832 -27149.5805 308.9526 -49012.2637 -26982.3262 310.5679 -132.8844 -127.7408 309891.1644 3.6081 2.7237 PRESSURE: 41183500 -94.9104 35.06 -219.753 35.06 406.714 7.63838 -219.753 7.63838 -357.725 GPRESSURE: 41183500 -100.366 -28.9047 -250.246 188.332 425.484 153.168 -39.6829 72.5013 -220.407 PRESSAVG: 41183500 -6.70894 -45.178 32.6618 -45.178 -79.5216 16.4434 32.6618 16.4434 1.59891 GPRESSAVG: 41183500 -5.25092 -44.2337 32.7706 -43.12 -80.5259 14.0152 30.6771 16.3347 3.10386 TIMING: 41183500 CPU: 123.416, 0.00904727/step Wall: 123.416, 0.00904727/step, 22.157 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41183500 1864.5428 10319.8719 6797.9507 85.3180 -67896.7169 -568.0099 0.0000 0.0000 22009.0110 -27388.0324 311.0204 -49397.0434 -27214.5735 310.8316 -15.3071 34.9036 309426.6426 -28.2106 -27.5577 PRESSURE: 41184000 796.044 -2.00675 271.137 -2.00675 590.2 305.616 271.137 305.616 578.799 GPRESSURE: 41184000 800.269 170.858 240.813 -127.773 458.337 270.6 297.756 201.086 714.062 PRESSAVG: 41184000 -19.3887 -46.199 31.0767 -46.199 -4.13672 5.15732 31.0767 5.15732 2.2603 GPRESSAVG: 41184000 -17.2605 -48.1463 29.0584 -45.5002 -4.15781 6.35409 34.5934 6.22991 2.4452 TIMING: 41184000 CPU: 127.95, 0.00906719/step Wall: 127.95, 0.00906719/step, 22.2045 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41184000 1768.5939 10336.6702 6853.1894 83.7221 -67725.8044 -567.9898 0.0000 0.0000 21913.5409 -27338.0778 309.6713 -49251.6186 -27164.6747 308.7218 655.0143 657.5561 310830.5941 -7.0884 -6.3244 PRESSURE: 41184500 -74.6865 -114.845 133.181 -114.845 -729.724 102.607 133.181 102.607 -317.891 GPRESSURE: 41184500 -204.81 -126.372 64.0012 -113.338 -586.379 41.746 15.3331 85.2908 -213.358 PRESSAVG: 41184500 -18.7847 3.72409 22.6601 3.72409 8.69478 16.9794 22.6601 16.9794 3.28 GPRESSAVG: 41184500 -18.8242 4.90323 22.2765 4.92366 11.3797 15.1279 22.9055 17.0195 4.48463 TIMING: 41184500 CPU: 132.511, 0.00912246/step Wall: 132.511, 0.00912246/step, 22.3386 hours remaining, 3545.667969 MB of memory in use. ENERGY: 41184500 1854.7224 10231.4602 6867.1367 72.8555 -67445.9793 -887.9463 0.0000 0.0000 21925.7030 -27382.0479 309.8432 -49307.7509 -27216.6241 309.0329 -374.1006 -334.8488 310741.3124 -2.2700 -0.9866 LDB: ============= START OF LOAD BALANCING ============== 134.464 LDB: ============== END OF LOAD BALANCING =============== 134.464 LDB: =============== DONE WITH MIGRATION ================ 134.465 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 134.835 LDB: Largest compute 280 load 0.039130 is 12.9% of average load 0.302416 LDB: Average compute 0.011337 is 3.7% of average load 0.302416 LDB: TIME 134.837 LOAD: AVG 0.302416 MAX 0.334512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3545.67 MB LDB: TIME 134.84 LOAD: AVG 0.302416 MAX 0.334512 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3545.67 MB LDB: TIME 134.844 LOAD: AVG 0.302416 MAX 0.320334 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3545.67 MB LDB: ============== END OF LOAD BALANCING =============== 134.846 LDB: =============== DONE WITH MIGRATION ================ 134.848 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41185000 WRITING COORDINATES TO RESTART FILE AT STEP 41185000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41185000) takes 0.004 seconds, 3551.668 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41185000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=41185000) takes 0.003 seconds, 3551.668 MB of memory in use PRESSURE: 41185000 -135.883 -117.522 -421.621 -117.522 89.9883 322.543 -421.621 322.543 -69.1474 GPRESSURE: 41185000 -14.0136 -71.2743 -335.967 -128.953 42.0697 411.339 -440.955 315.124 -84.391 PRESSAVG: 41185000 -2.50929 29.7654 -5.73321 29.7654 18.8521 24.0395 -5.73321 24.0395 -5.68708 GPRESSAVG: 41185000 -3.98554 30.7336 -8.10769 29.2438 19.1536 24.0019 -7.36415 21.3504 -6.03769 TIMING: 41185000 CPU: 137.085, 0.00914752/step Wall: 137.085, 0.00914752/step, 22.3987 hours remaining, 3551.667969 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: 41185000 1883.1561 10312.1624 6809.2383 79.3329 -67795.3608 -745.0831 0.0000 0.0000 21929.6233 -27526.9308 309.8986 -49456.5542 -27372.6365 308.7269 -38.3474 -18.7783 309329.0237 3.5519 3.0434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41185000 PRESSURE: 41185500 -520.363 -167.187 -342.609 -167.187 -351.005 -7.34018 -342.609 -7.34018 -497.725 GPRESSURE: 41185500 -485.342 -289.897 -431.528 -159.078 -327.853 76.1658 -244.173 7.1177 -521.777 PRESSAVG: 41185500 22.3205 -1.25518 -27.6791 -1.25518 -28.9985 17.6774 -27.6791 17.6774 4.49969 GPRESSAVG: 41185500 23.0187 -2.19736 -28.2185 -1.58495 -30.4114 18.2434 -28.5247 20.823 4.50617 TIMING: 41185500 CPU: 141.633, 0.00909651/step Wall: 141.633, 0.00909651/step, 22.2725 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41185500 1903.9502 10459.2336 6871.7598 90.5749 -67497.4845 -991.8533 0.0000 0.0000 21800.5689 -27363.2505 308.0748 -49163.8194 -27178.5435 309.4277 -456.3642 -444.9906 309148.0241 -0.7261 -0.9622 PRESSURE: 41186000 578.747 -195.31 -37.9323 -195.31 246.05 109.483 -37.9323 109.483 432.655 GPRESSURE: 41186000 715.354 -320.072 -116.202 -151.022 272.419 102.956 -223.069 28.2764 289.365 PRESSAVG: 41186000 26.2204 18.1883 21.0111 18.1883 25.5905 20.1477 21.0111 20.1477 5.1659 GPRESSAVG: 41186000 27.3424 17.1396 21.1397 19.5759 27.0301 21.2766 18.7855 22.7707 4.3455 TIMING: 41186000 CPU: 146.176, 0.00908602/step Wall: 146.176, 0.00908602/step, 22.2456 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41186000 1877.8862 10261.4271 6882.4805 93.0118 -67854.8857 -739.7677 0.0000 0.0000 21977.1447 -27502.7030 310.5701 -49479.8477 -27320.9962 310.0520 419.1510 425.7127 308396.0623 18.9923 19.5727 LDB: ============= START OF LOAD BALANCING ============== 149.038 LDB: ============== END OF LOAD BALANCING =============== 149.039 LDB: =============== DONE WITH MIGRATION ================ 149.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 149.409 LDB: Largest compute 2960 load 0.035691 is 11.8% of average load 0.302437 LDB: Average compute 0.011349 is 3.8% of average load 0.302437 LDB: TIME 149.412 LOAD: AVG 0.302437 MAX 0.334315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3551.67 MB LDB: TIME 149.415 LOAD: AVG 0.302437 MAX 0.334315 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3551.67 MB LDB: TIME 149.417 LOAD: AVG 0.302437 MAX 0.320559 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3551.67 MB LDB: ============== END OF LOAD BALANCING =============== 149.419 LDB: =============== DONE WITH MIGRATION ================ 149.421 Info: useSync: 1 useProxySync: 0 PRESSURE: 41186500 -362.144 80.8181 100.93 80.8181 -224.165 114.849 100.93 114.849 139.056 GPRESSURE: 41186500 -260.109 31.782 195.051 -29.8285 -264.505 126.263 150.86 62.8713 196.224 PRESSAVG: 41186500 -25.2836 48.6715 62.7379 48.6715 8.27355 -5.80313 62.7379 -5.80313 10.9713 GPRESSAVG: 41186500 -27.2315 49.0872 62.0673 46.8135 8.06156 -5.52903 64.4421 -9.14589 10.4402 TIMING: 41186500 CPU: 150.751, 0.00915016/step Wall: 150.751, 0.00915017/step, 22.4014 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41186500 1898.9894 10407.3306 6801.3469 86.2180 -67761.3392 -769.9792 0.0000 0.0000 21944.7231 -27392.7105 310.1120 -49337.4335 -27225.4103 309.4107 -149.0842 -109.4630 309948.7473 -2.0129 -2.9099 PRESSURE: 41187000 84.5607 222.34 -88.2536 222.34 242.075 85.4152 -88.2536 85.4152 -596.55 GPRESSURE: 41187000 232.045 166.034 15.7882 147.138 217.24 10.4714 -87.5559 64.1856 -626.405 PRESSAVG: 41187000 -6.58259 16.175 -9.91496 16.175 46.8101 19.8975 -9.91496 19.8975 -1.72054 GPRESSAVG: 41187000 -4.0097 15.327 -9.35012 17.2611 44.922 20.8415 -9.53576 19.329 -1.35225 TIMING: 41187000 CPU: 155.302, 0.00910304/step Wall: 155.302, 0.00910304/step, 22.2847 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41187000 1877.8374 10350.6506 6783.5988 99.5319 -67822.7043 -622.5459 0.0000 0.0000 21709.5461 -27624.0853 306.7886 -49333.6314 -27458.8689 309.5744 -89.9712 -59.0399 310391.0826 12.8357 13.1867 PRESSURE: 41187500 -59.5398 -228.623 -291.653 -228.623 -127.84 -296.723 -291.653 -296.723 558.371 GPRESSURE: 41187500 27.6298 -257.6 -358.276 -237.626 -110.074 -293.211 -218.778 -146.944 519.958 PRESSAVG: 41187500 -50.5857 19.4389 -6.43058 19.4389 37.8968 56.3576 -6.43058 56.3576 12.9433 GPRESSAVG: 41187500 -49.8596 17.4123 -6.07611 18.7276 37.2346 55.714 -7.51563 57.6269 10.9778 TIMING: 41187500 CPU: 159.847, 0.00908863/step Wall: 159.847, 0.00908863/step, 22.2482 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41187500 1883.0196 10396.2810 6878.7999 95.1681 -67821.5521 -675.1947 0.0000 0.0000 21704.3530 -27539.1251 306.7152 -49243.4781 -27372.9380 309.1246 123.6639 145.8378 309686.4143 0.0848 -0.5491 LDB: ============= START OF LOAD BALANCING ============== 163.616 LDB: ============== END OF LOAD BALANCING =============== 163.616 LDB: =============== DONE WITH MIGRATION ================ 163.617 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 163.984 LDB: Largest compute 280 load 0.036309 is 12.0% of average load 0.303376 LDB: Average compute 0.011397 is 3.8% of average load 0.303376 LDB: TIME 163.987 LOAD: AVG 0.303376 MAX 0.325529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3551.67 MB LDB: TIME 163.989 LOAD: AVG 0.303376 MAX 0.325529 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3551.67 MB LDB: TIME 163.99 LOAD: AVG 0.303376 MAX 0.321465 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3551.67 MB LDB: ============== END OF LOAD BALANCING =============== 163.992 LDB: =============== DONE WITH MIGRATION ================ 163.995 Info: useSync: 1 useProxySync: 0 PRESSURE: 41188000 -312.202 298.568 49.4499 298.568 442.329 -314.354 49.4499 -314.354 -262.093 GPRESSURE: 41188000 -303.707 352.652 153.762 353.779 455.924 -260.288 246.965 -260.546 -159.251 PRESSAVG: 41188000 -20.1079 12.4283 -3.49726 12.4283 45.427 18.0522 -3.49726 18.0522 16.3997 GPRESSAVG: 41188000 -22.8004 13.3506 -3.83118 10.6035 45.8081 17.8672 -2.28898 18.4006 16.4966 TIMING: 41188000 CPU: 164.403, 0.00911173/step Wall: 164.403, 0.00911173/step, 22.3035 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41188000 1835.4322 10404.1776 6858.3497 83.8971 -68028.8375 -530.3120 0.0000 0.0000 21793.9418 -27583.3510 307.9812 -49377.2928 -27411.1921 309.7134 -43.9887 -2.3450 308203.8980 13.9063 13.1681 PRESSURE: 41188500 -99.9283 -22.1852 85.4158 -22.1852 135.308 87.7343 85.4158 87.7343 -211.107 GPRESSURE: 41188500 -125.717 -224.157 138.898 61.7652 155.54 -131.888 -140.042 194.815 -154.066 PRESSAVG: 41188500 -18.0721 25.8312 10.9669 25.8312 55.6844 -6.48969 10.9669 -6.48969 -0.736695 GPRESSAVG: 41188500 -17.3175 23.9889 11.3991 26.9168 57.3115 -5.38579 10.6567 -5.98274 -0.692438 TIMING: 41188500 CPU: 168.938, 0.00907164/step Wall: 168.938, 0.00907164/step, 22.2041 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41188500 1853.5068 10390.3498 6895.5411 88.8103 -67311.1576 -1018.8909 0.0000 0.0000 21854.6751 -27247.1654 308.8394 -49101.8406 -27071.4653 310.9564 -58.5759 -41.4141 309594.2668 12.2919 13.1005 PRESSURE: 41189000 297.262 181.826 40.229 181.826 -91.203 -218.236 40.229 -218.236 -420.818 GPRESSURE: 41189000 133.878 204.549 -14.3287 198.403 -46.2181 -288.334 114.176 -279.721 -275.628 PRESSAVG: 41189000 -36.5141 73.1296 -24.3701 73.1296 22.1695 62.4959 -24.3701 62.4959 25.1586 GPRESSAVG: 41189000 -35.3522 72.3764 -23.7733 71.5098 25.6244 63.8363 -24.2981 61.5403 25.8708 TIMING: 41189000 CPU: 173.494, 0.00911102/step Wall: 173.494, 0.00911102/step, 22.2992 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41189000 1873.6767 10354.8277 6869.9342 89.5743 -67545.0626 -829.8153 0.0000 0.0000 22078.0383 -27108.8267 311.9959 -49186.8650 -26945.5769 310.2799 -71.5863 -62.6559 310450.4266 3.6046 5.3810 LDB: ============= START OF LOAD BALANCING ============== 178.175 LDB: ============== END OF LOAD BALANCING =============== 178.175 LDB: =============== DONE WITH MIGRATION ================ 178.176 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 178.538 LDB: Largest compute 93 load 0.037081 is 12.3% of average load 0.301545 LDB: Average compute 0.011327 is 3.8% of average load 0.301545 LDB: TIME 178.54 LOAD: AVG 0.301545 MAX 0.332073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3551.67 MB LDB: TIME 178.543 LOAD: AVG 0.301545 MAX 0.332073 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3551.67 MB LDB: TIME 178.545 LOAD: AVG 0.301545 MAX 0.319395 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3551.67 MB LDB: ============== END OF LOAD BALANCING =============== 178.548 LDB: =============== DONE WITH MIGRATION ================ 178.551 Info: useSync: 1 useProxySync: 0 PRESSURE: 41189500 -478.203 398.017 -147.967 398.017 -255.343 341.467 -147.967 341.467 -26.4246 GPRESSURE: 41189500 -315.364 201.075 -30.2167 461.903 -302.829 460.336 -241.454 237.198 -88.0368 PRESSAVG: 41189500 70.9771 10.9634 -30.8164 10.9634 -15.7655 50.3364 -30.8164 50.3364 9.6379 GPRESSAVG: 41189500 69.4935 11.6093 -31.3128 9.38795 -16.3749 50.6057 -32.2543 50.9462 8.8513 TIMING: 41189500 CPU: 178.066, 0.00914416/step Wall: 178.066, 0.00914416/step, 22.3791 hours remaining, 3551.667969 MB of memory in use. ENERGY: 41189500 1908.1563 10350.2712 6899.9540 80.7642 -67550.6888 -694.2189 0.0000 0.0000 21996.3416 -27009.4204 310.8414 -49005.7620 -26834.9834 310.6615 -253.3235 -235.4097 311267.4025 21.6165 20.6566 WRITING COORDINATES TO DCD FILE AT STEP 41190000 WRITING COORDINATES TO RESTART FILE AT STEP 41190000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41190000) takes 0.004 seconds, 3557.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41190000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=41190000) takes 0.003 seconds, 3557.805 MB of memory in use PRESSURE: 41190000 334.028 28.1629 -142.191 28.1629 -326.424 248.424 -142.191 248.424 658.509 GPRESSURE: 41190000 413.401 216.19 -105.129 24.4877 -201.896 283.033 -21.5238 323.801 481.503 PRESSAVG: 41190000 -1.90175 47.1334 -50.603 47.1334 -18.0121 57.5391 -50.603 57.5391 -6.46643 GPRESSAVG: 41190000 -1.8862 47.9136 -50.4204 50.1481 -18.0228 57.5047 -51.5115 57.0112 -5.66048 TIMING: 41190000 CPU: 182.673, 0.00921404/step Wall: 182.673, 0.00921404/step, 22.5488 hours remaining, 3557.804688 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: 41190000 1927.4729 10405.0182 6832.3754 82.0128 -67730.4702 -529.5724 0.0000 0.0000 22140.6643 -26872.4991 312.8809 -49013.1634 -26702.3358 311.7153 222.0377 231.0025 309862.4886 -8.7934 -8.5232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41190000 PRESSURE: 41190500 17.5881 75.0709 -351.522 75.0709 -537.512 72.0756 -351.522 72.0756 -131.414 GPRESSURE: 41190500 -122.924 -147.117 -407.937 101.884 -364.05 126.8 -73.717 -61.8919 -141.677 PRESSAVG: 41190500 -10.7247 91.8986 43.608 91.8986 50.233 43.7076 43.608 43.7076 -21.9877 GPRESSAVG: 41190500 -11.8139 92.2968 42.2495 90.3556 50.503 43.7191 44.0306 47.8543 -21.3191 TIMING: 41190500 CPU: 187.264, 0.00918166/step Wall: 187.264, 0.00918166/step, 22.4683 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41190500 1904.5943 10348.1502 6797.2001 75.8805 -67439.9172 -809.6337 0.0000 0.0000 21952.2627 -27171.4631 310.2185 -49123.7258 -26995.5229 311.2710 -217.1125 -209.5505 311674.8697 5.8402 5.7900 LDB: ============= START OF LOAD BALANCING ============== 192.905 LDB: ============== END OF LOAD BALANCING =============== 192.905 LDB: =============== DONE WITH MIGRATION ================ 192.907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 193.273 LDB: Largest compute 280 load 0.037530 is 12.4% of average load 0.301453 LDB: Average compute 0.011340 is 3.8% of average load 0.301453 LDB: TIME 193.276 LOAD: AVG 0.301453 MAX 0.333683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3557.8 MB LDB: TIME 193.279 LOAD: AVG 0.301453 MAX 0.333683 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: TIME 193.284 LOAD: AVG 0.301453 MAX 0.319467 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: ============== END OF LOAD BALANCING =============== 193.287 LDB: =============== DONE WITH MIGRATION ================ 193.288 Info: useSync: 1 useProxySync: 0 PRESSURE: 41191000 345.196 52.1128 -26.5152 52.1128 85.6378 -224.333 -26.5152 -224.333 199.526 GPRESSURE: 41191000 308.817 -215.549 55.5309 219.652 119.774 -33.0989 50.2228 -293.092 230.761 PRESSAVG: 41191000 -22.9038 58.1731 45.1606 58.1731 36.4063 9.41493 45.1606 9.41493 9.40694 GPRESSAVG: 41191000 -19.5387 57.573 45.0466 57.4901 34.3061 10.3684 44.4393 10.4824 7.92889 TIMING: 41191000 CPU: 191.889, 0.00925073/step Wall: 191.889, 0.00925073/step, 22.636 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41191000 1818.7312 10421.2673 6811.9016 97.4389 -67844.1015 -629.1950 0.0000 0.0000 21953.2602 -27370.6972 310.2326 -49323.9574 -27186.9792 310.3289 210.1201 219.7841 309861.0369 7.6365 7.5654 PRESSURE: 41191500 105.651 179.447 -304.774 179.447 808.209 -110.103 -304.774 -110.103 -129.435 GPRESSURE: 41191500 255.512 116.081 -399.529 190.131 784.742 -349.969 -154.825 -69.2216 -171.59 PRESSAVG: 41191500 -111.272 79.2951 -28.9261 79.2951 21.717 69.3714 -28.9261 69.3714 -8.32501 GPRESSAVG: 41191500 -111.663 78.743 -29.8938 78.7104 20.9647 69.0686 -25.1948 70.2375 -9.54751 TIMING: 41191500 CPU: 196.475, 0.00917177/step Wall: 196.475, 0.00917177/step, 22.4415 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41191500 1847.5860 10349.0397 6858.9943 76.7425 -67889.6186 -578.6166 0.0000 0.0000 21874.1398 -27461.7328 309.1145 -49335.8726 -27291.9914 310.0978 261.4751 289.5548 310104.1578 -32.6268 -33.4153 PRESSURE: 41192000 426.08 -226.735 161.506 -226.735 -96.0881 85.0533 161.506 85.0533 557.255 GPRESSURE: 41192000 418.906 31.349 171.576 -344.951 -153.541 35.2937 261.556 249.719 651.163 PRESSAVG: 41192000 -85.4302 36.8412 11.4607 36.8412 79.9311 41.4745 11.4607 41.4745 38.1998 GPRESSAVG: 41192000 -84.4271 37.2467 11.786 37.0253 78.5563 41.3118 9.0713 42.2295 38.3811 TIMING: 41192000 CPU: 201.037, 0.00912358/step Wall: 201.037, 0.00912358/step, 22.3224 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41192000 1835.0084 10160.1785 6853.7056 75.7318 -67871.3415 -582.9388 0.0000 0.0000 21879.7766 -27649.8794 309.1942 -49529.6561 -27477.3927 308.7911 295.7488 305.5094 309822.4462 10.9002 10.8368 PRESSURE: 41192500 -386.779 108.517 156.859 108.517 81.0821 102.439 156.859 102.439 216.944 GPRESSURE: 41192500 -327.563 70.3204 137.163 241.829 129.859 314.111 94.3961 85.9208 104.125 PRESSAVG: 41192500 -45.7431 -18.0656 15.5455 -18.0656 73.542 40.9141 15.5455 40.9141 -4.1855 GPRESSAVG: 41192500 -46.6889 -19.9756 15.3962 -18.0461 74.5836 40.2352 18.0186 40.9663 -3.50304 TIMING: 41192500 CPU: 205.63, 0.0091852/step Wall: 205.63, 0.0091852/step, 22.4718 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41192500 1819.7670 10309.2010 6863.0686 86.9285 -67864.1103 -715.3822 0.0000 0.0000 21853.3811 -27647.1462 308.8212 -49500.5273 -27485.5602 308.9017 -29.5842 -31.1931 309869.0584 7.8711 8.1306 LDB: ============= START OF LOAD BALANCING ============== 207.58 LDB: ============== END OF LOAD BALANCING =============== 207.58 LDB: =============== DONE WITH MIGRATION ================ 207.581 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 207.947 LDB: Largest compute 136 load 0.036640 is 12.1% of average load 0.301575 LDB: Average compute 0.011348 is 3.8% of average load 0.301575 LDB: TIME 207.949 LOAD: AVG 0.301575 MAX 0.330382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3557.8 MB LDB: TIME 207.952 LOAD: AVG 0.301575 MAX 0.330382 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: TIME 207.955 LOAD: AVG 0.301575 MAX 0.319416 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: ============== END OF LOAD BALANCING =============== 207.958 LDB: =============== DONE WITH MIGRATION ================ 207.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41193000 -226.032 -113.91 -92.1337 -113.91 -880.563 -230.201 -92.1337 -230.201 -340.683 GPRESSURE: 41193000 -360.352 -51.1829 -42.2759 -201.587 -701.377 -409.838 -39.2445 -298.922 -318.695 PRESSAVG: 41193000 -57.8451 35.9845 -10.1184 35.9845 28.1507 -55.3133 -10.1184 -55.3133 1.64727 GPRESSAVG: 41193000 -57.2529 36.3888 -10.3909 36.3509 28.0338 -56.9403 -13.3008 -56.0304 1.01869 TIMING: 41193000 CPU: 210.214, 0.00916978/step Wall: 210.214, 0.00916978/step, 22.4328 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41193000 1877.6823 10259.2545 6822.8234 76.1553 -67683.0626 -792.3987 0.0000 0.0000 21771.2799 -27668.2658 307.6609 -49439.5458 -27497.9146 308.8900 -482.4260 -460.1414 310276.7774 -9.3490 -9.4001 PRESSURE: 41193500 -516.387 159.982 -56.6087 159.982 444.599 -252.755 -56.6087 -252.755 -404.122 GPRESSURE: 41193500 -400.251 72.3277 -0.641543 243.574 336.093 -267.243 -256.46 -259.151 -309.699 PRESSAVG: 41193500 34.4405 7.18598 -18.3474 7.18598 -5.59447 14.2365 -18.3474 14.2365 -10.5115 GPRESSAVG: 41193500 34.8168 5.32813 -15.7736 9.21888 -5.46365 13.7481 -17.0665 13.9411 -10.1593 TIMING: 41193500 CPU: 214.786, 0.00914358/step Wall: 214.786, 0.00914358/step, 22.3675 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41193500 1875.2088 10456.7357 6822.1707 66.0588 -67482.3838 -780.1413 0.0000 0.0000 21923.4602 -27118.8910 309.8115 -49042.3512 -26954.2131 309.5459 -158.6365 -124.6191 309092.9482 6.1115 6.3980 PRESSURE: 41194000 -580.147 -139.055 -99.5526 -139.055 -25.205 101.987 -99.5526 101.987 -245.719 GPRESSURE: 41194000 -522.78 -177.466 -105.111 -162.513 -114.377 -35.8336 78.7445 5.27813 -197.819 PRESSAVG: 41194000 -52.7321 -4.00348 -66.2791 -4.00348 46.1053 -22.8269 -66.2791 -22.8269 1.2255 GPRESSAVG: 41194000 -53.0106 -1.07291 -69.4738 -4.01901 47.4653 -25.0529 -64.7662 -21.2655 2.0194 TIMING: 41194000 CPU: 219.371, 0.00917051/step Wall: 219.371, 0.00917051/step, 22.4321 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41194000 1849.1130 10397.9054 6843.4002 86.0462 -67349.6356 -1024.5891 0.0000 0.0000 22007.5459 -27190.2140 310.9997 -49197.7599 -27005.3819 311.6353 -283.6902 -278.3253 309956.7405 -1.8004 -1.1753 LDB: ============= START OF LOAD BALANCING ============== 222.235 LDB: ============== END OF LOAD BALANCING =============== 222.235 LDB: =============== DONE WITH MIGRATION ================ 222.236 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 222.599 LDB: Largest compute 280 load 0.038878 is 12.8% of average load 0.302674 LDB: Average compute 0.011373 is 3.8% of average load 0.302674 LDB: TIME 222.602 LOAD: AVG 0.302674 MAX 0.331584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3557.8 MB LDB: TIME 222.605 LOAD: AVG 0.302674 MAX 0.331584 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: TIME 222.609 LOAD: AVG 0.302674 MAX 0.320614 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: ============== END OF LOAD BALANCING =============== 222.612 LDB: =============== DONE WITH MIGRATION ================ 222.613 Info: useSync: 1 useProxySync: 0 PRESSURE: 41194500 -37.3548 -96.7386 128.439 -96.7386 -167.451 -5.03582 128.439 -5.03582 188.961 GPRESSURE: 41194500 -297.356 -155.518 105.814 92.5766 133.736 -53.4422 68.9773 131.234 258.647 PRESSAVG: 41194500 -0.170631 21.3396 7.84525 21.3396 1.61771 16.2863 7.84525 16.2863 24.6706 GPRESSAVG: 41194500 0.614741 20.0069 7.40259 22.1426 1.04736 16.8612 7.85971 14.5318 24.7331 TIMING: 41194500 CPU: 223.964, 0.00918466/step Wall: 223.964, 0.00918466/step, 22.4654 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41194500 1853.6752 10362.8169 6791.0305 81.8202 -67489.8883 -849.5895 0.0000 0.0000 21805.4757 -27444.6593 308.1442 -49250.1350 -27280.0491 310.0264 -5.2814 31.6759 309665.4683 8.7059 8.7984 WRITING COORDINATES TO DCD FILE AT STEP 41195000 WRITING COORDINATES TO RESTART FILE AT STEP 41195000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41195000) takes 0.004 seconds, 3557.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41195000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=41195000) takes 0.003 seconds, 3557.805 MB of memory in use PRESSURE: 41195000 -471.617 71.4414 -439.011 71.4414 -6.1942 67.6968 -439.011 67.6968 -630.248 GPRESSURE: 41195000 -354.653 105.226 -435.021 36.2679 -30.0733 -26.7076 -160.106 119.502 -646.164 PRESSAVG: 41195000 -7.06966 16.957 -5.10669 16.957 26.8994 5.93259 -5.10669 5.93259 -10.2582 GPRESSAVG: 41195000 -6.38001 19.2432 -4.1549 14.7114 27.6432 6.24069 -3.52799 8.07986 -9.22935 TIMING: 41195000 CPU: 228.545, 0.00916256/step Wall: 228.545, 0.00916256/step, 22.4101 hours remaining, 3557.804688 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: 41195000 1869.2110 10292.9647 6895.9051 79.5037 -67950.1489 -743.1027 0.0000 0.0000 21960.3894 -27595.2778 310.3334 -49555.6672 -27428.8146 308.7435 -369.3533 -343.6301 309351.1258 3.1905 4.0113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41195000 PRESSURE: 41195500 -324.186 477.656 215.988 477.656 -180.751 67.7049 215.988 67.7049 55.6851 GPRESSURE: 41195500 -267.866 361.652 90.9299 317.186 -127.438 -125.774 316.136 -77.0794 35.9249 PRESSAVG: 41195500 -56.8046 -2.00794 -10.1709 -2.00794 56.0687 -43.1556 -10.1709 -43.1556 11.5843 GPRESSAVG: 41195500 -55.4449 -3.00165 -12.5771 -0.178615 56.0819 -44.0949 -8.46569 -42.5861 10.2835 TIMING: 41195500 CPU: 233.133, 0.00917678/step Wall: 233.133, 0.00917678/step, 22.4436 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41195500 1868.3104 10249.0368 6786.2770 77.0424 -67570.4770 -851.6185 0.0000 0.0000 22029.5183 -27411.9107 311.3102 -49441.4290 -27242.8840 310.0582 -149.7507 -119.7932 309247.6752 3.6161 3.6401 LDB: ============= START OF LOAD BALANCING ============== 236.917 LDB: ============== END OF LOAD BALANCING =============== 236.917 LDB: =============== DONE WITH MIGRATION ================ 236.919 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 237.286 LDB: Largest compute 280 load 0.035110 is 11.6% of average load 0.301673 LDB: Average compute 0.011363 is 3.8% of average load 0.301673 LDB: TIME 237.288 LOAD: AVG 0.301673 MAX 0.332059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3557.8 MB LDB: TIME 237.291 LOAD: AVG 0.301673 MAX 0.332059 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: TIME 237.294 LOAD: AVG 0.301673 MAX 0.319449 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: ============== END OF LOAD BALANCING =============== 237.296 LDB: =============== DONE WITH MIGRATION ================ 237.299 Info: useSync: 1 useProxySync: 0 PRESSURE: 41196000 336.072 -488.864 54.9331 -488.864 612.564 267.967 54.9331 267.967 -354.714 GPRESSURE: 41196000 424.321 -487.915 23.8022 -436.909 584.495 257.198 91.237 15.7151 -434.187 PRESSAVG: 41196000 -79.5448 30.8777 -1.75626 30.8777 101.578 -4.16132 -1.75626 -4.16132 -5.9991 GPRESSAVG: 41196000 -80.4084 29.1008 -1.90576 32.0284 98.111 -3.48053 -2.62681 -5.77622 -5.62069 TIMING: 41196000 CPU: 237.732, 0.00919741/step Wall: 237.732, 0.00919741/step, 22.4928 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41196000 1901.5325 10319.2217 6853.6004 86.6214 -67803.5997 -628.0910 0.0000 0.0000 21896.1766 -27374.5381 309.4259 -49270.7147 -27203.0233 310.4906 197.9740 191.5429 309852.6271 5.3448 4.0273 PRESSURE: 41196500 -54.1522 -252.406 -315.35 -252.406 516.457 -238.918 -315.35 -238.918 -146.306 GPRESSURE: 41196500 -160.572 -163.386 -302.616 -57.9662 537.855 -300.577 -54.0194 -210.037 -41.7638 PRESSAVG: 41196500 -59.8957 15.2094 -53.0993 15.2094 67.763 8.33108 -53.0993 8.33108 5.53012 GPRESSAVG: 41196500 -58.0861 16.289 -52.2702 15.7829 68.0615 8.22033 -55.4887 8.51685 5.34643 TIMING: 41196500 CPU: 242.288, 0.00911267/step Wall: 242.288, 0.00911267/step, 22.2843 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41196500 1930.3403 10298.4486 6844.3397 76.2554 -67528.8348 -658.5868 0.0000 0.0000 21808.9807 -27229.0570 308.1937 -49038.0377 -27059.4974 310.1223 105.3329 111.8395 309868.9270 4.4658 5.1073 PRESSURE: 41197000 -240.85 -24.5534 394.66 -24.5534 165.526 -73.2684 394.66 -73.2684 462.11 GPRESSURE: 41197000 -177.217 -87.4552 422.177 66.4972 82.9307 -97.522 314.322 18.6227 548.947 PRESSAVG: 41197000 -70.0936 33.3563 70.5395 33.3563 25.6295 -5.19469 70.5395 -5.19469 -7.51308 GPRESSAVG: 41197000 -70.8963 34.678 70.6951 33.0265 26.3876 -5.19423 67.4829 -4.87301 -7.15994 TIMING: 41197000 CPU: 246.828, 0.00907859/step Wall: 246.828, 0.00907859/step, 22.1997 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41197000 1892.5142 10362.0718 6861.3255 75.4542 -67680.6290 -736.3803 0.0000 0.0000 21944.6269 -27281.0167 310.1106 -49225.6436 -27115.0753 310.1698 128.9287 151.5535 309543.2606 -17.3257 -17.2229 LDB: ============= START OF LOAD BALANCING ============== 251.51 LDB: ============== END OF LOAD BALANCING =============== 251.51 LDB: =============== DONE WITH MIGRATION ================ 251.511 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 251.877 LDB: Largest compute 280 load 0.038201 is 12.6% of average load 0.303229 LDB: Average compute 0.011376 is 3.8% of average load 0.303229 LDB: TIME 251.88 LOAD: AVG 0.303229 MAX 0.337133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3557.8 MB LDB: TIME 251.883 LOAD: AVG 0.303229 MAX 0.337133 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: TIME 251.885 LOAD: AVG 0.303229 MAX 0.321167 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: ============== END OF LOAD BALANCING =============== 251.888 LDB: =============== DONE WITH MIGRATION ================ 251.889 Info: useSync: 1 useProxySync: 0 PRESSURE: 41197500 55.307 116.465 -136.391 116.465 -29.7878 516.429 -136.391 516.429 575.49 GPRESSURE: 41197500 242.299 266.058 -273.56 104.284 -129.431 464.029 -175.631 589.88 509.905 PRESSAVG: 41197500 -7.88949 -13.0472 -17.2569 -13.0472 59.2339 -7.37892 -17.2569 -7.37892 20.0811 GPRESSAVG: 41197500 -10.2465 -15.3884 -17.2548 -11.9635 58.8844 -9.92288 -14.8589 -6.52873 19.0903 TIMING: 41197500 CPU: 251.413, 0.00917056/step Wall: 251.413, 0.00917056/step, 22.4233 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41197500 1893.4943 10289.0677 6882.1200 79.0663 -67852.5076 -735.2819 0.0000 0.0000 21953.9992 -27490.0419 310.2430 -49444.0412 -27307.1454 310.4434 200.3362 207.5910 309518.6472 23.8085 22.5761 PRESSURE: 41198000 -306.016 60.8482 -252.248 60.8482 -64.6014 -244.067 -252.248 -244.067 -381.984 GPRESSURE: 41198000 -400.165 250.115 -221.279 -63.1365 73.474 -118.578 -40.7036 -279.351 -371.825 PRESSAVG: 41198000 59.7405 -37.5057 -32.8855 -37.5057 29.2244 32.8462 -32.8855 32.8462 28.4385 GPRESSAVG: 41198000 59.4136 -36.8159 -33.7445 -37.2787 29.3054 33.4383 -31.2797 33.0653 28.2853 TIMING: 41198000 CPU: 255.996, 0.00916563/step Wall: 255.996, 0.00916563/step, 22.41 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41198000 1931.5625 10465.5487 6870.8730 92.5197 -67942.0512 -666.0303 0.0000 0.0000 22002.2989 -27245.2786 310.9256 -49247.5776 -27077.6269 311.1296 -250.8673 -232.8389 309528.8761 39.1345 39.0014 PRESSURE: 41198500 -693.657 540.677 -71.0232 540.677 -281.76 193.225 -71.0232 193.225 20.0413 GPRESSURE: 41198500 -636.579 403.79 -69.1716 319.787 -231.527 61.5389 -83.0061 172.4 29.5158 PRESSAVG: 41198500 -59.9863 39.4814 -37.7813 39.4814 4.4404 29.321 -37.7813 29.321 -17.659 GPRESSAVG: 41198500 -58.7413 38.9544 -38.5697 41.0963 4.44398 29.9632 -37.9694 28.6302 -19.5421 TIMING: 41198500 CPU: 260.581, 0.00917107/step Wall: 260.581, 0.00917107/step, 22.422 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41198500 1869.2708 10216.9979 6849.0049 93.5056 -67742.8569 -728.1161 0.0000 0.0000 22038.2461 -27403.9478 311.4336 -49442.1939 -27218.7960 310.5632 -318.4584 -279.5301 310295.8522 -24.4016 -24.6131 LDB: ============= START OF LOAD BALANCING ============== 266.205 LDB: ============== END OF LOAD BALANCING =============== 266.205 LDB: =============== DONE WITH MIGRATION ================ 266.207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 266.57 LDB: Largest compute 2734 load 0.035604 is 11.8% of average load 0.302271 LDB: Average compute 0.011350 is 3.8% of average load 0.302271 LDB: TIME 266.572 LOAD: AVG 0.302271 MAX 0.330559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3557.8 MB LDB: TIME 266.575 LOAD: AVG 0.302271 MAX 0.330559 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: TIME 266.579 LOAD: AVG 0.302271 MAX 0.319856 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3557.8 MB LDB: ============== END OF LOAD BALANCING =============== 266.581 LDB: =============== DONE WITH MIGRATION ================ 266.583 Info: useSync: 1 useProxySync: 0 PRESSURE: 41199000 483.28 109.767 -340.882 109.767 647.181 178.599 -340.882 178.599 -193.674 GPRESSURE: 41199000 509.683 215.41 -304.889 68.8335 613.008 300.902 -318.24 134.325 -140.492 PRESSAVG: 41199000 -97.974 54.1997 -0.770071 54.1997 113.684 81.3344 -0.770071 81.3344 -54.0109 GPRESSAVG: 41199000 -98.4837 53.8278 0.0880298 53.6864 112.887 81.8161 -0.613349 83.3868 -54.4018 TIMING: 41199000 CPU: 265.182, 0.00920149/step Wall: 265.182, 0.00920149/step, 22.4951 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41199000 1777.9443 10370.1313 6915.8226 89.6012 -67688.9359 -798.5732 0.0000 0.0000 21976.4548 -27357.5550 310.5604 -49334.0098 -27194.1625 309.8330 312.2625 327.3994 310365.3219 -12.7670 -13.3327 PRESSURE: 41199500 -379.551 -41.7626 332.669 -41.7626 198.769 -128.778 332.669 -128.778 -62.8521 GPRESSURE: 41199500 -292.857 105.057 409.746 80.3175 186.042 -67.464 107.459 -251.039 -110.496 PRESSAVG: 41199500 16.4837 29.4166 1.21799 29.4166 77.8995 44.0748 1.21799 44.0748 -17.5448 GPRESSAVG: 41199500 17.5959 28.8357 0.411917 29.7486 76.8899 44.4548 -1.55792 43.9821 -17.7744 TIMING: 41199500 CPU: 269.724, 0.00908414/step Wall: 269.724, 0.00908414/step, 22.2069 hours remaining, 3557.804688 MB of memory in use. ENERGY: 41199500 1915.4718 10336.9361 6938.0044 103.4543 -67628.6319 -796.2313 0.0000 0.0000 21669.3641 -27461.6324 306.2207 -49130.9966 -27295.5577 309.2904 -81.2112 -72.4371 309574.7589 25.6128 25.5705 WRITING COORDINATES TO DCD FILE AT STEP 41200000 WRITING COORDINATES TO RESTART FILE AT STEP 41200000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41200000) takes 0.005 seconds, 3563.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41200000 -388.958 121.067 -104.857 121.067 64.7435 287.545 -104.857 287.545 -358.353 GPRESSURE: 41200000 -242.335 324 27.0189 38.407 -100.604 287.138 -104.941 255.077 -224.835 PRESSAVG: 41200000 -10.8408 -13.8075 -4.43115 -13.8075 11.1394 28.3227 -4.43115 28.3227 -3.50265 GPRESSAVG: 41200000 -10.1247 -12.4123 -3.24206 -16.6177 10.4418 30.3741 -2.68909 27.1952 -4.25721 TIMING: 41200000 CPU: 274.297, 0.00914585/step Wall: 274.297, 0.00914586/step, 22.3565 hours remaining, 3563.804688 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: 41200000 1840.8460 10289.5475 6833.6648 83.8628 -67632.9067 -751.7982 0.0000 0.0000 21935.0263 -27401.7574 309.9749 -49336.7838 -27238.8623 309.2097 -227.5223 -189.2581 310266.8505 -1.0680 -1.3134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41200000 PRESSURE: 41200500 143.198 -347.891 75.5987 -347.891 483.594 1.40315 75.5987 1.40315 -149.675 GPRESSURE: 41200500 13.7986 -276.876 171.362 -175.515 726.646 77.4819 -48.5118 -51.948 -227.106 PRESSAVG: 41200500 -12.1259 -53.5342 71.116 -53.5342 -24.6969 59.2639 71.116 59.2639 -18.3 GPRESSAVG: 41200500 -13.3796 -57.4266 70.9667 -53.2225 -23.7444 58.8865 67.8426 58.6567 -17.0741 TIMING: 41200500 CPU: 278.851, 0.00910701/step Wall: 278.851, 0.00910701/step, 22.2603 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41200500 1859.7115 10263.9628 6875.1753 93.4655 -67571.6865 -681.1802 0.0000 0.0000 21754.3290 -27406.2225 307.4214 -49160.5516 -27234.2950 309.9327 159.0387 171.1129 311446.6777 -18.3743 -18.0660 LDB: ============= START OF LOAD BALANCING ============== 280.799 LDB: ============== END OF LOAD BALANCING =============== 280.799 LDB: =============== DONE WITH MIGRATION ================ 280.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 281.163 LDB: Largest compute 280 load 0.038859 is 12.9% of average load 0.300985 LDB: Average compute 0.011338 is 3.8% of average load 0.300985 LDB: TIME 281.167 LOAD: AVG 0.300985 MAX 0.334073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3563.8 MB LDB: TIME 281.169 LOAD: AVG 0.300985 MAX 0.334073 PROXIES: TOTAL 1146 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3563.8 MB LDB: TIME 281.17 LOAD: AVG 0.300985 MAX 0.319037 PROXIES: TOTAL 1147 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3563.8 MB LDB: ============== END OF LOAD BALANCING =============== 281.172 LDB: =============== DONE WITH MIGRATION ================ 281.175 Info: useSync: 1 useProxySync: 0 PRESSURE: 41201000 -25.1478 280.591 -104.2 280.591 130.349 -600.852 -104.2 -600.852 -37.5422 GPRESSURE: 41201000 18.1506 148.64 -245.401 290.344 61.8158 -441.819 22.5833 -536.602 29.9407 PRESSAVG: 41201000 16.2324 70.1729 69.8806 70.1729 -53.8359 -6.27333 69.8806 -6.27333 36.4414 GPRESSAVG: 41201000 15.8684 69.1422 69.4095 71.6331 -54.3007 -5.83304 71.9732 -5.34021 36.5483 TIMING: 41201000 CPU: 283.416, 0.00913095/step Wall: 283.416, 0.00913095/step, 22.3176 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41201000 1866.2144 10416.6835 6880.5827 85.3145 -67635.9640 -734.2208 0.0000 0.0000 21687.4348 -27433.9549 306.4761 -49121.3897 -27263.1930 308.6840 22.5529 36.6357 310547.8689 -0.3873 -0.6280 PRESSURE: 41201500 -449.248 -5.3519 -278.811 -5.3519 -689.311 -86.0752 -278.811 -86.0752 -1054.28 GPRESSURE: 41201500 -411.68 -191.764 -117.467 -83.6314 -718.31 -72.4241 -186.299 -76.8458 -1000.69 PRESSAVG: 41201500 42.965 33.9747 -52.552 33.9747 -33.2155 72.8946 -52.552 72.8946 -8.10839 GPRESSAVG: 41201500 43.8156 35.0085 -53.3494 34.5383 -32.2338 73.1781 -51.3865 74.9697 -9.34801 TIMING: 41201500 CPU: 287.982, 0.00913139/step Wall: 287.982, 0.00913139/step, 22.3174 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41201500 1833.3746 10281.2543 6854.0506 75.8875 -67596.4422 -959.5687 0.0000 0.0000 22013.5307 -27497.9133 311.0843 -49511.4440 -27323.9502 309.0688 -730.9455 -710.2285 310714.5449 0.5470 0.7446 PRESSURE: 41202000 -233.56 -125.076 -529.417 -125.076 345.028 -95.8629 -529.417 -95.8629 -84.1166 GPRESSURE: 41202000 -72.3635 -56.0284 -590.945 97.854 229.492 -7.38887 -349.052 -170.367 -88.6111 PRESSAVG: 41202000 30.5594 -31.147 88.708 -31.147 -53.8264 30.603 88.708 30.603 19.9313 GPRESSAVG: 41202000 28.696 -30.1321 88.2696 -31.0601 -53.8504 29.6271 91.0979 27.4959 21.7105 TIMING: 41202000 CPU: 292.557, 0.0091506/step Wall: 292.557, 0.0091506/step, 22.363 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41202000 1872.2830 10327.6499 6834.7067 86.3506 -67712.5826 -619.7663 0.0000 0.0000 21941.7143 -27269.6444 310.0694 -49211.3587 -27092.8504 309.1703 9.1171 22.8392 310454.5604 -1.1119 -1.1480 LDB: ============= START OF LOAD BALANCING ============== 295.415 LDB: ============== END OF LOAD BALANCING =============== 295.415 LDB: =============== DONE WITH MIGRATION ================ 295.416 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 295.782 LDB: Largest compute 96 load 0.035825 is 11.8% of average load 0.302782 LDB: Average compute 0.011323 is 3.7% of average load 0.302782 LDB: TIME 295.784 LOAD: AVG 0.302782 MAX 0.333906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3563.8 MB LDB: TIME 295.787 LOAD: AVG 0.302782 MAX 0.333906 PROXIES: TOTAL 1147 MAXPE 17 MAXPATCH 20 RefineTorusLB MEM: 3563.8 MB LDB: TIME 295.789 LOAD: AVG 0.302782 MAX 0.320416 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3563.8 MB LDB: ============== END OF LOAD BALANCING =============== 295.792 LDB: =============== DONE WITH MIGRATION ================ 295.794 Info: useSync: 1 useProxySync: 0 PRESSURE: 41202500 610.183 122.125 -197.328 122.125 -610.76 59.0375 -197.328 59.0375 274.363 GPRESSURE: 41202500 529.531 -43.4179 -293.72 281.036 -514.866 55.3916 -69.2352 59.2852 284.933 PRESSAVG: 41202500 -6.70883 33.8804 66.9286 33.8804 14.9301 56.3377 66.9286 56.3377 31.8265 GPRESSAVG: 41202500 -7.39115 33.2724 63.9371 32.7055 12.1858 55.5796 66.0447 56.9995 32.2947 TIMING: 41202500 CPU: 297.124, 0.00913335/step Wall: 297.124, 0.00913335/step, 22.3196 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41202500 1896.6652 10244.3520 6871.3255 93.5135 -67801.4107 -567.0055 0.0000 0.0000 21997.8996 -27264.6605 310.8634 -49262.5601 -27094.6851 309.9633 91.2620 99.8662 311203.8430 13.3492 12.3631 PRESSURE: 41203000 -159.229 -120.922 -451.785 -120.922 -433.199 -48.7035 -451.785 -48.7035 -8.62045 GPRESSURE: 41203000 -116.143 28.7891 -335.575 -83.8355 -560.028 -35.9864 -375.834 47.2923 16.4579 PRESSAVG: 41203000 -1.08356 2.93662 60.1491 2.93662 -28.9557 30.6499 60.1491 30.6499 -3.72233 GPRESSAVG: 41203000 -0.0634174 3.25595 59.1948 3.45593 -31.992 29.3371 60.4221 30.0994 -1.67995 TIMING: 41203000 CPU: 301.693, 0.00913882/step Wall: 301.693, 0.00913881/step, 22.3317 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41203000 1801.5169 10369.8276 6847.6736 87.3064 -67766.6143 -675.0053 0.0000 0.0000 21847.2274 -27488.0677 308.7342 -49335.2951 -27310.6236 309.0179 -200.3495 -219.9045 310407.5841 -11.2539 -11.2451 PRESSURE: 41203500 -364.609 253.775 -15.8208 253.775 -224.415 637.287 -15.8208 637.287 -599.164 GPRESSURE: 41203500 -453.305 110.441 -84.2224 240.646 -128.734 653.185 117.786 325.022 -616.543 PRESSAVG: 41203500 -20.5317 18.0137 -27.2174 18.0137 -0.724926 37.6396 -27.2174 37.6396 -8.24671 GPRESSAVG: 41203500 -20.9439 19.3196 -25.3922 18.4678 -0.653991 37.3263 -26.024 36.6206 -9.96562 TIMING: 41203500 CPU: 306.258, 0.0091288/step Wall: 306.258, 0.0091288/step, 22.306 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41203500 1890.7300 10488.3071 6830.5839 78.9364 -67233.9466 -1003.0662 0.0000 0.0000 21909.4310 -27039.0243 309.6132 -48948.4553 -26858.3372 309.6179 -396.0627 -399.5275 312119.1088 -9.8344 -10.5212 LDB: ============= START OF LOAD BALANCING ============== 310.045 LDB: ============== END OF LOAD BALANCING =============== 310.045 LDB: =============== DONE WITH MIGRATION ================ 310.047 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 310.415 LDB: Largest compute 2761 load 0.037343 is 12.3% of average load 0.303170 LDB: Average compute 0.011327 is 3.7% of average load 0.303170 LDB: TIME 310.417 LOAD: AVG 0.30317 MAX 0.331575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3563.8 MB LDB: TIME 310.42 LOAD: AVG 0.30317 MAX 0.331575 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3563.8 MB LDB: TIME 310.423 LOAD: AVG 0.30317 MAX 0.320882 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3563.8 MB LDB: ============== END OF LOAD BALANCING =============== 310.425 LDB: =============== DONE WITH MIGRATION ================ 310.428 Info: useSync: 1 useProxySync: 0 PRESSURE: 41204000 154.394 430.013 279.31 430.013 -138.739 -172.12 279.31 -172.12 -62.2602 GPRESSURE: 41204000 86.8405 295.139 208.82 441.107 -74.7688 -190.878 181.395 -58.6814 -77.4179 PRESSAVG: 41204000 23.4007 104.066 28.7973 104.066 -52.4542 84.1548 28.7973 84.1548 34.4285 GPRESSAVG: 41204000 25.0916 103.394 28.8579 103.465 -51.386 86.2507 27.3582 85.6989 33.5691 TIMING: 41204000 CPU: 310.839, 0.00916194/step Wall: 310.839, 0.00916195/step, 22.3857 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41204000 1920.5291 10405.6416 6852.7196 83.4916 -67250.0530 -845.2634 0.0000 0.0000 21683.6682 -27149.2662 306.4229 -48832.9345 -26981.5972 310.9755 -15.5351 -21.7821 311574.0641 1.7917 2.4249 PRESSURE: 41204500 -42.573 28.2573 -592.763 28.2573 -186.424 245.077 -592.763 245.077 -406.965 GPRESSURE: 41204500 -157.677 -58.4525 -508.437 36.0297 -63.8255 199.881 -497.856 275.855 -355.459 PRESSAVG: 41204500 -58.7612 23.6245 -14.1798 23.6245 33.8327 34.7213 -14.1798 34.7213 18.7959 GPRESSAVG: 41204500 -57.8288 24.3534 -13.2516 23.134 33.6824 34.4223 -13.9056 33.1995 19.8713 TIMING: 41204500 CPU: 315.42, 0.00916344/step Wall: 315.42, 0.00916344/step, 22.3881 hours remaining, 3563.804688 MB of memory in use. ENERGY: 41204500 1884.9340 10335.0001 6829.6242 85.5160 -67457.4363 -832.7660 0.0000 0.0000 21948.6611 -27206.4668 310.1676 -49155.1279 -27034.6531 310.4282 -211.9870 -192.3206 311159.6537 -2.0442 -1.4250 WRITING COORDINATES TO DCD FILE AT STEP 41205000 WRITING COORDINATES TO RESTART FILE AT STEP 41205000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41205000) takes 0.005 seconds, 3569.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41205000 -124.665 62.7462 15.0748 62.7462 863.389 56.8833 15.0748 56.8833 -159.713 GPRESSURE: 41205000 -81.949 -68.9607 -22.8823 87.1657 807.311 140.838 45.5291 170.186 -43.7776 PRESSAVG: 41205000 -24.1511 63.3527 -31.9302 63.3527 10.4567 11.4582 -31.9302 11.4582 -32.0473 GPRESSAVG: 41205000 -25.4044 63.1344 -33.8752 61.9159 11.7815 11.1369 -33.0265 13.405 -32.0976 TIMING: 41205000 CPU: 320.043, 0.00924531/step Wall: 320.043, 0.00924531/step, 22.5868 hours remaining, 3569.804688 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: 41205000 1809.6000 10241.1338 6817.6013 78.8880 -67591.5850 -692.1184 0.0000 0.0000 22132.2932 -27204.1872 312.7626 -49336.4804 -27025.9182 309.8975 193.0036 227.1947 310859.8924 -15.2473 -15.2402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41205000 LDB: ============= START OF LOAD BALANCING ============== 324.776 LDB: ============== END OF LOAD BALANCING =============== 324.776 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 324.778 LDB: ============= START OF LOAD BALANCING ============== 325.149 LDB: Largest compute 130 load 0.036726 is 12.2% of average load 0.301758 LDB: Average compute 0.011326 is 3.8% of average load 0.301758 LDB: TIME 325.152 LOAD: AVG 0.301758 MAX 0.326043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 325.155 LOAD: AVG 0.301758 MAX 0.326043 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: TIME 325.161 LOAD: AVG 0.301758 MAX 0.319751 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 325.164 LDB: =============== DONE WITH MIGRATION ================ 325.167 Info: useSync: 1 useProxySync: 0 PRESSURE: 41205500 -366.226 122.596 -69.4308 122.596 -265.311 90.0251 -69.4308 90.0251 -499.017 GPRESSURE: 41205500 -315.784 137.707 -174.094 164.145 -185.015 55.5022 -103.692 131.925 -587.099 PRESSAVG: 41205500 -9.89955 0.786543 -19.2939 0.786543 56.3765 74.735 -19.2939 74.735 -2.33 GPRESSAVG: 41205500 -10.7083 0.855191 -19.3862 1.32742 57.5007 75.6955 -20.8173 73.2345 -3.5399 TIMING: 41205500 CPU: 324.681, 0.00927512/step Wall: 324.681, 0.00927513/step, 22.6584 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41205500 1871.3145 10318.9838 6837.8138 75.9135 -67464.8285 -770.6956 0.0000 0.0000 21922.6782 -27208.8203 309.8004 -49131.4985 -27047.8140 309.9192 -376.8513 -362.6325 311602.8422 14.7157 14.4175 PRESSURE: 41206000 -12.5719 131.325 246.86 131.325 3.35423 -513.364 246.86 -513.364 -574.292 GPRESSURE: 41206000 -27.5026 93.205 93.2761 82.5785 7.33022 -607.898 256.022 -303.439 -525.832 PRESSAVG: 41206000 10.6466 57.4455 -49.6647 57.4455 29.1276 11.5081 -49.6647 11.5081 24.4958 GPRESSAVG: 41206000 9.44672 58.5057 -49.4376 56.8249 30.3844 10.9294 -48.5529 11.2934 23.5274 TIMING: 41206000 CPU: 329.278, 0.00919497/step Wall: 329.278, 0.00919497/step, 22.4613 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41206000 1923.2349 10406.7795 6822.0305 81.3062 -67500.3417 -793.4706 0.0000 0.0000 21889.4850 -27170.9762 309.3314 -49060.4612 -27010.8309 310.3392 -194.5033 -182.0016 311390.3272 21.4233 21.1195 PRESSURE: 41206500 -622.437 -4.88805 -40.2268 -4.88805 903.118 -82.0445 -40.2268 -82.0445 -311.161 GPRESSURE: 41206500 -514.628 -125.728 -220.501 197.438 923.291 -31.9945 -68.567 -92.2695 -373.693 PRESSAVG: 41206500 -71.2716 9.53215 -67.9181 9.53215 12.6927 9.96026 -67.9181 9.96026 -2.8324 GPRESSAVG: 41206500 -69.6223 8.78552 -66.7981 9.06181 10.9895 9.14848 -70.8706 11.7495 -2.23104 TIMING: 41206500 CPU: 333.862, 0.00916774/step Wall: 333.862, 0.00916774/step, 22.3935 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41206500 1918.9344 10557.0554 6847.9624 81.6014 -67764.3055 -575.8586 0.0000 0.0000 22085.6165 -26848.9939 312.1030 -48934.6104 -26682.4096 311.9684 -10.1599 11.6567 310981.8003 -20.4704 -20.2879 LDB: ============= START OF LOAD BALANCING ============== 339.49 LDB: ============== END OF LOAD BALANCING =============== 339.49 LDB: =============== DONE WITH MIGRATION ================ 339.491 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 339.855 LDB: Largest compute 2511 load 0.036517 is 12.1% of average load 0.302658 LDB: Average compute 0.011360 is 3.8% of average load 0.302658 LDB: TIME 339.857 LOAD: AVG 0.302658 MAX 0.329278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 339.86 LOAD: AVG 0.302658 MAX 0.329278 PROXIES: TOTAL 1145 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: TIME 339.864 LOAD: AVG 0.302658 MAX 0.320647 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 339.866 LDB: =============== DONE WITH MIGRATION ================ 339.868 Info: useSync: 1 useProxySync: 0 PRESSURE: 41207000 -118.645 251.234 -21.532 251.234 139.372 -88.1909 -21.532 -88.1909 173.119 GPRESSURE: 41207000 -228.713 134.244 -17.3928 341.868 293.447 -162.243 -269.099 -187.017 169.623 PRESSAVG: 41207000 -69.3236 25.3549 -2.64617 25.3549 71.6138 9.61039 -2.64617 9.61039 15.7712 GPRESSAVG: 41207000 -68.8787 26.1853 -4.12898 25.4535 72.8136 11.5506 -2.88714 9.32086 15.18 TIMING: 41207000 CPU: 338.468, 0.00921125/step Wall: 338.468, 0.00921125/step, 22.4985 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41207000 1887.4746 10325.1738 6926.8899 75.5428 -67600.5941 -791.4622 0.0000 0.0000 21979.3972 -27197.5780 310.6020 -49176.9752 -27033.6707 312.3670 64.6153 78.1190 311010.8197 6.0205 6.3716 PRESSURE: 41207500 -414.285 76.7549 -147.675 76.7549 179.991 492.706 -147.675 492.706 -516.134 GPRESSURE: 41207500 -486.248 50.8136 -191.032 143.679 111.446 440.166 -102.768 435.036 -341.658 PRESSAVG: 41207500 8.34024 31.8612 23.3072 31.8612 34.6535 13.5245 23.3072 13.5245 9.60379 GPRESSAVG: 41207500 7.61978 29.3151 21.1626 28.7002 36.7618 13.1744 23.4109 12.6773 8.35243 TIMING: 41207500 CPU: 343.038, 0.00914152/step Wall: 343.038, 0.00914152/step, 22.3269 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41207500 1860.3916 10392.2933 6864.3838 75.8468 -67629.6333 -739.7939 0.0000 0.0000 21821.8294 -27354.6823 308.3753 -49176.5117 -27186.7901 309.9017 -250.1429 -238.8203 310987.4905 17.5325 17.5780 PRESSURE: 41208000 -31.3119 134.176 -35.0712 134.176 71.0022 86.1254 -35.0712 86.1254 -135.812 GPRESSURE: 41208000 44.6267 -17.3847 -48.7294 333.963 -71.0921 150.871 -134.283 115.698 -59.3148 PRESSAVG: 41208000 12.2772 52.411 20.521 52.411 -15.5016 -29.5103 20.521 -29.5103 34.6339 GPRESSAVG: 41208000 12.2924 52.6263 22.9796 52.9213 -15.9709 -27.7499 19.61 -31.7963 36.2331 TIMING: 41208000 CPU: 347.623, 0.00917017/step Wall: 347.623, 0.00917017/step, 22.3956 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41208000 1852.9897 10261.2394 6836.9409 77.0632 -67785.2414 -578.8693 0.0000 0.0000 21982.1537 -27353.7238 310.6409 -49335.8775 -27175.5170 310.1232 -32.0405 -28.5934 310152.1049 10.4698 10.8515 PRESSURE: 41208500 -629.496 277.618 329.965 277.618 -300.596 11.4639 329.965 11.4639 -564.935 GPRESSURE: 41208500 -395.362 145.068 144.359 163.719 -224.344 -3.10696 271.886 31.6316 -772.887 PRESSAVG: 41208500 11.6992 28.4046 24.0806 28.4046 21.9382 77.7215 24.0806 77.7215 -19.53 GPRESSAVG: 41208500 14.9181 27.5095 24.8135 24.3093 21.554 76.12 25.9312 78.1736 -20.6671 TIMING: 41208500 CPU: 352.179, 0.00911064/step Wall: 352.179, 0.00911064/step, 22.2489 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41208500 1926.5334 10397.4267 6853.4183 82.3854 -67497.6263 -801.7103 0.0000 0.0000 21944.5317 -27095.0411 310.1093 -49039.5728 -26912.1752 311.2977 -498.3425 -464.1978 311500.0427 4.7025 5.2683 LDB: ============= START OF LOAD BALANCING ============== 354.128 LDB: ============== END OF LOAD BALANCING =============== 354.128 LDB: =============== DONE WITH MIGRATION ================ 354.129 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 354.495 LDB: Largest compute 2506 load 0.036052 is 11.9% of average load 0.302577 LDB: Average compute 0.011361 is 3.8% of average load 0.302577 LDB: TIME 354.497 LOAD: AVG 0.302577 MAX 0.329547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 354.5 LOAD: AVG 0.302577 MAX 0.329547 PROXIES: TOTAL 1144 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: TIME 354.505 LOAD: AVG 0.302577 MAX 0.320668 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 354.508 LDB: =============== DONE WITH MIGRATION ================ 354.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 41209000 -498.667 0.478245 -32.3281 0.478245 -122.57 -311.286 -32.3281 -311.286 -506.892 GPRESSURE: 41209000 -300.147 80.6216 -74.5333 -172.177 -294.316 -263.325 -15.5282 -155.112 -476.708 PRESSAVG: 41209000 0.678623 36.9139 2.84558 36.9139 -17.9913 -111.449 2.84558 -111.449 7.98715 GPRESSAVG: 41209000 0.324029 35.3275 2.26835 40.1633 -15.911 -111.42 3.97249 -107.259 7.77123 TIMING: 41209000 CPU: 356.767, 0.00917736/step Wall: 356.767, 0.00917736/step, 22.4106 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41209000 1896.8733 10393.2496 6822.2497 76.6160 -67361.3752 -840.9025 0.0000 0.0000 22024.1615 -26989.1275 311.2345 -49013.2890 -26818.3899 311.1345 -376.0430 -357.0571 310622.9718 -3.1085 -2.6052 PRESSURE: 41209500 -138.633 462.04 68.8439 462.04 248.671 132.646 68.8439 132.646 5.28201 GPRESSURE: 41209500 -153.105 461.245 261.565 378.673 315.656 68.8012 231.673 284.119 5.89534 PRESSAVG: 41209500 20.6642 29.8145 -48.7582 29.8145 -17.5155 -42.4269 -48.7582 -42.4269 0.955556 GPRESSAVG: 41209500 20.7524 32.7517 -49.3546 27.4063 -17.7604 -43.6445 -49.0837 -43.1823 0.649325 TIMING: 41209500 CPU: 361.307, 0.00907926/step Wall: 361.307, 0.00907926/step, 22.1698 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41209500 1936.0079 10430.5069 6794.7757 69.2575 -67908.3533 -495.1294 0.0000 0.0000 22038.5806 -27134.3541 311.4383 -49172.9347 -26949.7843 310.6454 38.4400 56.1488 309818.0466 1.3681 1.2138 WRITING COORDINATES TO DCD FILE AT STEP 41210000 WRITING COORDINATES TO RESTART FILE AT STEP 41210000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41210000) takes 0.004 seconds, 3569.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41210000 290.851 -172.398 327.519 -172.398 -25.8115 94.8096 327.519 94.8096 622.896 GPRESSURE: 41210000 311.749 -3.75382 261.915 -294.555 78.3192 227.641 586.559 27.0808 573.881 PRESSAVG: 41210000 -30.5618 54.9315 17.871 54.9315 49.4237 -3.05704 17.871 -3.05704 4.97101 GPRESSAVG: 41210000 -29.1069 52.4053 17.5806 56.3649 49.7444 -4.15752 18.9886 -3.64777 5.48237 TIMING: 41210000 CPU: 365.889, 0.00916492/step Wall: 365.889, 0.00916492/step, 22.3777 hours remaining, 3569.804688 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: 41210000 1831.1384 10510.1253 6895.9893 74.3032 -67693.1396 -647.2395 0.0000 0.0000 22166.9849 -26861.8380 313.2529 -49028.8230 -26688.8050 311.8035 295.9785 321.3161 310987.9269 7.9443 8.7066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41210000 LDB: ============= START OF LOAD BALANCING ============== 368.752 LDB: ============== END OF LOAD BALANCING =============== 368.752 LDB: =============== DONE WITH MIGRATION ================ 368.753 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 369.118 LDB: Largest compute 2793 load 0.037745 is 12.5% of average load 0.302444 LDB: Average compute 0.011314 is 3.7% of average load 0.302444 LDB: TIME 369.121 LOAD: AVG 0.302444 MAX 0.334239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 369.123 LOAD: AVG 0.302444 MAX 0.334239 PROXIES: TOTAL 1143 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: TIME 369.127 LOAD: AVG 0.302444 MAX 0.320538 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 369.129 LDB: =============== DONE WITH MIGRATION ================ 369.132 Info: useSync: 1 useProxySync: 0 PRESSURE: 41210500 -153.758 116.24 -220.861 116.24 106.555 156.579 -220.861 156.579 -237.41 GPRESSURE: 41210500 -89.1644 258.517 -153.73 88.8744 136.18 234.986 -249.345 140.679 -252.161 PRESSAVG: 41210500 55.7174 43.4223 -65.1162 43.4223 -28.0595 108.677 -65.1162 108.677 11.5151 GPRESSAVG: 41210500 56.0616 47.144 -63.6015 44.0581 -27.2941 110.908 -64.6968 106.229 10.5522 TIMING: 41210500 CPU: 370.439, 0.00909931/step Wall: 370.439, 0.00909931/step, 22.2162 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41210500 1960.9357 10271.7695 6898.7231 95.3163 -67871.7685 -445.9545 0.0000 0.0000 22087.0414 -27003.9370 312.1231 -49090.9784 -26838.8378 313.0108 -94.8710 -68.3819 310996.8618 13.0577 13.1065 PRESSURE: 41211000 355.885 -267.447 -9.79296 -267.447 -7.46985 -49.2069 -9.79296 -49.2069 376.256 GPRESSURE: 41211000 329.822 -44.5111 24.3038 -493.766 54.5527 -37.7969 70.2315 120.256 398.436 PRESSAVG: 41211000 72.285 36.6061 -44.0806 36.6061 -38.4975 20.1727 -44.0806 20.1727 12.0226 GPRESSAVG: 41211000 71.5278 34.8699 -44.2092 38.1747 -39.5481 19.9783 -44.9663 23.1734 12.4255 TIMING: 41211000 CPU: 374.964, 0.00904949/step Wall: 374.964, 0.00904949/step, 22.0933 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41211000 1841.7634 10399.3643 6893.2358 96.6160 -67749.2365 -608.5383 0.0000 0.0000 22154.5553 -26972.2400 313.0772 -49126.7953 -26801.7967 311.5082 241.5569 260.9369 311658.7816 15.2700 14.8017 PRESSURE: 41211500 -367.05 -272.948 4.23577 -272.948 -847.561 -339.696 4.23577 -339.696 -568.792 GPRESSURE: 41211500 -317.717 -172.958 82.02 -319.766 -760.54 -438.464 -55.2136 -357.97 -675.773 PRESSAVG: 41211500 15.8683 -20.4008 -32.0897 -20.4008 -25.6348 44.5115 -32.0897 44.5115 5.39763 GPRESSAVG: 41211500 15.7451 -19.2081 -30.8651 -20.4117 -26.4435 44.1307 -28.0537 43.4986 4.69447 TIMING: 41211500 CPU: 379.514, 0.0091009/step Wall: 379.514, 0.0091009/step, 22.2176 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41211500 1858.0044 10328.3336 6865.0434 78.2958 -67424.6818 -792.4528 0.0000 0.0000 21842.9307 -27244.5266 308.6735 -49087.4574 -27074.2406 310.0639 -594.4676 -584.6768 312049.7778 -1.4563 -2.0013 LDB: ============= START OF LOAD BALANCING ============== 383.27 LDB: ============== END OF LOAD BALANCING =============== 383.27 LDB: =============== DONE WITH MIGRATION ================ 383.271 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 383.637 LDB: Largest compute 2511 load 0.037177 is 12.3% of average load 0.302273 LDB: Average compute 0.011297 is 3.7% of average load 0.302273 LDB: TIME 383.64 LOAD: AVG 0.302273 MAX 0.330938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 383.643 LOAD: AVG 0.302273 MAX 0.330938 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: TIME 383.644 LOAD: AVG 0.302273 MAX 0.320294 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 383.647 LDB: =============== DONE WITH MIGRATION ================ 383.648 Info: useSync: 1 useProxySync: 0 PRESSURE: 41212000 -37.1232 -188.522 -58.083 -188.522 94.0861 -569 -58.083 -569 88.9158 GPRESSURE: 41212000 -19.8779 -9.36086 -156.867 -101.093 190.549 -543.627 12.8265 -427.123 -8.29427 PRESSAVG: 41212000 40.572 3.35498 -16.8022 3.35498 -57.6152 -6.87698 -16.8022 -6.87698 2.79669 GPRESSAVG: 41212000 42.4138 4.8788 -16.8476 3.40206 -58.3089 -6.13053 -17.9343 -8.87949 2.5506 TIMING: 41212000 CPU: 384.092, 0.00915527/step Wall: 384.092, 0.00915527/step, 22.349 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41212000 1879.2423 10268.1002 6864.6371 92.3388 -67756.9465 -697.5976 0.0000 0.0000 21999.1197 -27351.1059 310.8807 -49350.2256 -27192.9025 309.8269 48.6262 54.1258 311020.1430 -4.7488 -4.4481 PRESSURE: 41212500 483.9 -276.334 48.0753 -276.334 422.617 -37.8244 48.0753 -37.8244 273.205 GPRESSURE: 41212500 385.288 -197.389 -75.304 -472.945 415.022 23.0607 133.362 -22.4303 340.453 PRESSAVG: 41212500 22.1366 -10.9834 -64.6404 -10.9834 19.5376 30.1597 -64.6404 30.1597 9.52328 GPRESSAVG: 41212500 21.4778 -11.8364 -65.4427 -10.9519 20.6065 28.3725 -65.0685 31.3431 9.50801 TIMING: 41212500 CPU: 388.662, 0.00913942/step Wall: 388.662, 0.00913942/step, 22.3091 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41212500 1860.5589 10311.6887 6894.1702 82.7223 -67965.9270 -648.0990 0.0000 0.0000 22008.9516 -27455.9343 311.0196 -49464.8859 -27283.5092 310.0206 393.2404 380.2542 308419.5431 17.0659 17.1974 PRESSURE: 41213000 146.885 4.52862 200.186 4.52862 -803.573 -49.0358 200.186 -49.0358 -264.476 GPRESSURE: 41213000 83.5219 -36.1686 152.194 -183.902 -647.55 -304.868 331.203 -163.557 -334.731 PRESSAVG: 41213000 -10.8236 31.0682 5.67951 31.0682 -25.4817 0.752814 5.67951 0.752814 -7.94796 GPRESSAVG: 41213000 -8.95098 30.8502 10.0508 30.0975 -23.8324 -0.906989 6.49337 0.741515 -9.50917 TIMING: 41213000 CPU: 393.235, 0.00914747/step Wall: 393.235, 0.00914747/step, 22.3274 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41213000 1846.1499 10336.8758 6794.6309 76.8764 -67752.4928 -807.7625 0.0000 0.0000 21792.3984 -27713.3241 307.9594 -49505.7224 -27542.9022 309.0291 -307.0547 -299.5863 310657.3351 -14.7511 -14.0975 LDB: ============= START OF LOAD BALANCING ============== 397.908 LDB: ============== END OF LOAD BALANCING =============== 397.908 LDB: =============== DONE WITH MIGRATION ================ 397.909 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 398.276 LDB: Largest compute 2987 load 0.034655 is 11.5% of average load 0.302298 LDB: Average compute 0.011335 is 3.7% of average load 0.302298 LDB: TIME 398.279 LOAD: AVG 0.302298 MAX 0.329517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 398.281 LOAD: AVG 0.302298 MAX 0.329517 PROXIES: TOTAL 1142 MAXPE 17 MAXPATCH 19 RefineTorusLB MEM: 3569.8 MB LDB: TIME 398.285 LOAD: AVG 0.302298 MAX 0.320394 PROXIES: TOTAL 1141 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 398.288 LDB: =============== DONE WITH MIGRATION ================ 398.291 Info: useSync: 1 useProxySync: 0 PRESSURE: 41213500 -719.351 16.8327 169.089 16.8327 214.903 -75.7106 169.089 -75.7106 -359.331 GPRESSURE: 41213500 -805.035 -17.9794 156.398 -42.6337 203.318 -214.058 201.167 37.7071 -201.868 PRESSAVG: 41213500 -33.1861 -36.0202 -37.5443 -36.0202 9.2759 58.3601 -37.5443 58.3601 34.7058 GPRESSAVG: 41213500 -34.8653 -32.7444 -39.6579 -38.0906 8.85711 58.0667 -40.1455 58.8737 33.7846 TIMING: 41213500 CPU: 397.791, 0.00911167/step Wall: 397.791, 0.00911167/step, 22.2388 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41213500 1835.8604 10385.3644 6879.8847 79.1695 -67738.9794 -636.6636 0.0000 0.0000 21926.9016 -27268.4622 309.8601 -49195.3638 -27097.7742 309.2180 -287.9264 -267.8614 311505.9910 3.5985 2.5921 PRESSURE: 41214000 331.992 147.787 -57.504 147.787 819.555 -191.328 -57.504 -191.328 555.863 GPRESSURE: 41214000 369.119 266.645 -141.119 113.698 757.785 -167.314 13.4584 36.9578 625.976 PRESSAVG: 41214000 19.8984 -6.32326 -15.0783 -6.32326 9.94287 -0.292826 -15.0783 -0.292826 -11.1192 GPRESSAVG: 41214000 19.8799 -6.02892 -14.6439 -5.80263 10.6446 1.78688 -13.7863 -2.201 -9.73501 TIMING: 41214000 CPU: 402.333, 0.00908401/step Wall: 402.333, 0.009084/step, 22.17 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41214000 1901.5982 10266.4788 6891.0060 83.5792 -67878.5595 -557.6697 0.0000 0.0000 21834.5954 -27458.9717 308.5557 -49293.5671 -27292.7371 310.4588 569.1365 584.2934 309432.7922 6.2407 6.9298 PRESSURE: 41214500 950.538 -20.4365 292.29 -20.4365 1109.51 -144.347 292.29 -144.347 -236.625 GPRESSURE: 41214500 1021.56 -355.371 206.588 -127.514 868.157 -171.626 58.5798 -124.706 2.86895 PRESSAVG: 41214500 54.493 7.57817 -23.1728 7.57817 7.80153 -81.842 -23.1728 -81.842 23.2985 GPRESSAVG: 41214500 52.9366 7.89875 -22.2447 6.3561 8.22453 -79.9047 -23.0295 -83.4809 24.4649 TIMING: 41214500 CPU: 406.915, 0.00916436/step Wall: 406.915, 0.00916436/step, 22.3649 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41214500 1845.8875 10266.6030 6837.0840 75.9260 -67626.6356 -601.2864 0.0000 0.0000 21725.1180 -27477.3035 307.0086 -49202.4215 -27302.7557 309.8886 607.8073 630.8614 309946.5263 28.5310 28.5420 LDB: ============= START OF LOAD BALANCING ============== 412.502 LDB: ============== END OF LOAD BALANCING =============== 412.502 LDB: =============== DONE WITH MIGRATION ================ 412.503 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 412.865 LDB: Largest compute 2616 load 0.036060 is 11.9% of average load 0.302345 LDB: Average compute 0.011325 is 3.7% of average load 0.302345 LDB: TIME 412.868 LOAD: AVG 0.302345 MAX 0.335963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 412.871 LOAD: AVG 0.302345 MAX 0.335963 PROXIES: TOTAL 1141 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: TIME 412.875 LOAD: AVG 0.302345 MAX 0.320351 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 412.878 LDB: =============== DONE WITH MIGRATION ================ 412.88 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41215000 WRITING COORDINATES TO RESTART FILE AT STEP 41215000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41215000) takes 0.004 seconds, 3569.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41215000 -209.107 -178.343 -94.2651 -178.343 726.699 -166.925 -94.2651 -166.925 558.948 GPRESSURE: 41215000 -72.9925 -83.3663 6.25917 -277.02 688.018 -15.022 -17.7634 -49.7272 495.739 PRESSAVG: 41215000 -46.982 -28.6616 -51.9977 -28.6616 114.084 -95.7232 -51.9977 -95.7232 -18.8305 GPRESSAVG: 41215000 -47.6369 -28.1308 -52.1128 -27.7045 113.956 -93.4841 -50.5984 -95.2717 -20.4616 TIMING: 41215000 CPU: 411.492, 0.00915287/step Wall: 411.492, 0.00915287/step, 22.3356 hours remaining, 3569.804688 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: 41215000 1854.9884 10264.1419 6851.6097 84.8098 -67909.6277 -494.9479 0.0000 0.0000 21686.3192 -27662.7066 306.4603 -49349.0257 -27490.2358 308.7902 358.8468 370.2547 310854.8434 16.0905 15.2857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41215000 PRESSURE: 41215500 191.023 -98.652 -183.01 -98.652 358.403 0.60989 -183.01 0.60989 -83.7203 GPRESSURE: 41215500 387.211 -22.5872 -99.8707 49.5119 207.798 144.818 -162.309 13.8748 -66.4201 PRESSAVG: 41215500 -10.8099 -69.1182 37.0737 -69.1182 38.5793 -5.22884 37.0737 -5.22884 11.0275 GPRESSAVG: 41215500 -11.0485 -68.79 39.2197 -70.1468 38.9129 -4.45491 35.9326 -4.67312 11.1588 TIMING: 41215500 CPU: 416.061, 0.0091392/step Wall: 416.061, 0.0091392/step, 22.3009 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41215500 1852.9299 10296.4296 6833.4731 87.5268 -67691.2019 -675.0964 0.0000 0.0000 22089.8589 -27206.0799 312.1630 -49295.9388 -27027.9463 309.9902 155.2352 176.1962 310829.7336 12.9323 13.0078 PRESSURE: 41216000 124.718 -117.109 -343.475 -117.109 -280.83 -164.636 -343.475 -164.636 -304.904 GPRESSURE: 41216000 37.9423 -206.054 -491.068 83.2869 -110.003 -111.196 -340.956 -130.003 -346.01 PRESSAVG: 41216000 56.7431 30.5761 52.3718 30.5761 10.9733 1.52197 52.3718 1.52197 -6.36677 GPRESSAVG: 41216000 55.5672 29.9668 52.5607 31.6694 11.3495 3.32195 51.4725 1.17289 -6.30593 TIMING: 41216000 CPU: 420.643, 0.00916355/step Wall: 420.643, 0.00916356/step, 22.3591 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41216000 1881.9905 10323.8979 6875.9182 88.7322 -67498.2630 -755.3016 0.0000 0.0000 21919.7562 -27163.2696 309.7591 -49083.0258 -26999.0056 310.3081 -153.6716 -139.3570 311258.6747 20.4499 20.2036 PRESSURE: 41216500 184.113 63.3403 -134.74 63.3403 -76.4449 250.573 -134.74 250.573 -283.581 GPRESSURE: 41216500 195.68 194.902 -153.595 -14.0466 -23.7287 254.237 112.197 223.414 -288.747 PRESSAVG: 41216500 -60.0706 -21.5499 -12.2592 -21.5499 27.9422 -32.3946 -12.2592 -32.3946 4.66608 GPRESSAVG: 41216500 -60.6079 -19.0425 -11.3727 -22.6613 24.9514 -33.5127 -11.2988 -29.6161 7.37218 TIMING: 41216500 CPU: 425.159, 0.00903166/step Wall: 425.159, 0.00903165/step, 22.036 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41216500 1857.3305 10298.0568 6811.7954 69.9874 -67674.0477 -619.9523 0.0000 0.0000 21923.1266 -27333.7032 309.8068 -49256.8298 -27158.9864 309.7168 -58.6379 -38.9318 311436.8668 -9.1541 -9.4281 LDB: ============= START OF LOAD BALANCING ============== 427.108 LDB: ============== END OF LOAD BALANCING =============== 427.108 LDB: =============== DONE WITH MIGRATION ================ 427.109 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 427.475 LDB: Largest compute 93 load 0.036282 is 12.0% of average load 0.301625 LDB: Average compute 0.011286 is 3.7% of average load 0.301625 LDB: TIME 427.477 LOAD: AVG 0.301625 MAX 0.334179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 427.48 LOAD: AVG 0.301625 MAX 0.334179 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: TIME 427.482 LOAD: AVG 0.301625 MAX 0.319469 PROXIES: TOTAL 1141 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 427.484 LDB: =============== DONE WITH MIGRATION ================ 427.487 Info: useSync: 1 useProxySync: 0 PRESSURE: 41217000 239.705 -186.459 -13.7113 -186.459 -322.008 323.476 -13.7113 323.476 1176 GPRESSURE: 41217000 267.09 -0.368749 129.562 -173.666 -383.494 354.097 180.767 257.32 1247.76 PRESSAVG: 41217000 35.3631 32.7292 38.3705 32.7292 -74.07 -36.7595 38.3705 -36.7595 25.4928 GPRESSAVG: 41217000 35.2865 34.4385 36.7155 34.9745 -73.9087 -36.6659 37.2 -36.3322 26.0201 TIMING: 41217000 CPU: 429.729, 0.00913947/step Wall: 429.729, 0.00913947/step, 22.2978 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41217000 1893.3682 10309.5327 6895.2569 92.7351 -67719.6783 -597.3177 0.0000 0.0000 21889.7885 -27236.3145 309.3357 -49126.1030 -27065.5335 309.3554 364.5654 377.1203 310790.1101 -4.4047 -4.2007 PRESSURE: 41217500 25.2803 228.987 342.052 228.987 39.098 -409.231 342.052 -409.231 244.286 GPRESSURE: 41217500 174.382 304.942 295.202 142.418 138.052 -369.893 190.984 -246.166 92.7688 PRESSAVG: 41217500 31.1953 -43.8177 66.0784 -43.8177 5.85118 22.8036 66.0784 22.8036 26.2869 GPRESSAVG: 41217500 31.4101 -43.8033 66.1276 -45.3196 6.34795 22.8474 65.5117 23.1352 25.7199 TIMING: 41217500 CPU: 434.283, 0.00910926/step Wall: 434.283, 0.00910926/step, 22.2228 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41217500 1826.4777 10359.8970 6880.7067 82.8370 -67555.0862 -644.5582 0.0000 0.0000 22013.2889 -27036.4372 311.0809 -49049.7261 -26869.3576 311.1683 102.8881 135.0675 311572.7232 21.1111 21.1593 PRESSURE: 41218000 -601.429 -79.7379 -223.418 -79.7379 7.06942 -219.699 -223.418 -219.699 789.739 GPRESSURE: 41218000 -578.01 -379.848 -167.335 -108.519 8.88869 -366.913 -140.457 -70.9045 697.449 PRESSAVG: 41218000 11.8017 -7.51004 -21.7711 -7.51004 -36.3221 -8.66099 -21.7711 -8.66099 13.8161 GPRESSAVG: 41218000 12.0422 -9.95049 -23.514 -5.12062 -35.9981 -7.08409 -23.66 -9.62915 14.0487 TIMING: 41218000 CPU: 438.815, 0.00906326/step Wall: 438.815, 0.00906326/step, 22.1093 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41218000 1929.5867 10334.3963 6859.4442 74.3936 -67286.7999 -817.1885 0.0000 0.0000 21974.2338 -26931.9336 310.5290 -48906.1675 -26755.5136 311.2795 65.1266 42.7761 311658.0616 -3.5681 -3.3024 LDB: ============= START OF LOAD BALANCING ============== 441.677 LDB: ============== END OF LOAD BALANCING =============== 441.678 LDB: =============== DONE WITH MIGRATION ================ 441.679 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 442.049 LDB: Largest compute 280 load 0.037589 is 12.4% of average load 0.302959 LDB: Average compute 0.011374 is 3.8% of average load 0.302959 LDB: TIME 442.052 LOAD: AVG 0.302959 MAX 0.336516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 442.055 LOAD: AVG 0.302959 MAX 0.336516 PROXIES: TOTAL 1141 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: TIME 442.057 LOAD: AVG 0.302959 MAX 0.320418 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 442.06 LDB: =============== DONE WITH MIGRATION ================ 442.061 Info: useSync: 1 useProxySync: 0 PRESSURE: 41218500 -139.773 49.7155 -454.991 49.7155 -428.087 -273.529 -454.991 -273.529 402.215 GPRESSURE: 41218500 -269.949 -148.612 -423.794 166.095 -174.296 -315.173 -327.597 -372.538 376.296 PRESSAVG: 41218500 3.17854 48.9517 10.6722 48.9517 -69.8723 9.78714 10.6722 9.78714 11.572 GPRESSAVG: 41218500 1.05551 49.3509 12.5523 48.9129 -67.868 7.77914 12.3562 9.46278 12.0653 TIMING: 41218500 CPU: 443.408, 0.00918512/step Wall: 443.408, 0.00918512/step, 22.4053 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41218500 1890.2043 10329.9922 6800.4435 84.4969 -67485.4624 -744.3708 0.0000 0.0000 21854.8342 -27269.8621 308.8417 -49124.6963 -27105.9257 310.8890 -55.2151 -22.6494 311052.2232 -18.3739 -18.2491 PRESSURE: 41219000 -567.764 159.263 256.445 159.263 -537.386 -212.342 256.445 -212.342 -632.591 GPRESSURE: 41219000 -433.996 84.3883 335.074 174.258 -502.429 -103.243 346.313 -255.36 -797.125 PRESSAVG: 41219000 -9.19342 8.54321 42.5283 8.54321 -25.864 -2.12772 42.5283 -2.12772 -2.243 GPRESSAVG: 41219000 -6.22987 9.16734 42.0061 6.94956 -27.0009 -1.83782 41.6616 -0.685534 -2.98032 TIMING: 41219000 CPU: 448.006, 0.0091959/step Wall: 448.006, 0.0091959/step, 22.4303 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41219000 1874.9886 10385.9273 6928.5488 84.7624 -67477.4473 -885.6564 0.0000 0.0000 21762.4964 -27326.3801 307.5368 -49088.8765 -27147.9627 310.1125 -579.2470 -577.8500 310066.4889 -12.4335 -12.0704 PRESSURE: 41219500 410.487 245.405 -123.807 245.405 229.315 161.557 -123.807 161.557 -525.45 GPRESSURE: 41219500 330.002 329.949 -27.1331 178.096 216.119 187.799 -109.968 -40.9399 -319.577 PRESSAVG: 41219500 10.1373 63.3832 66.4572 63.3832 -47.0463 -43.6084 66.4572 -43.6084 -19.5617 GPRESSAVG: 41219500 10.4143 62.2935 67.1122 61.2107 -47.5824 -43.9573 65.4989 -45.0579 -19.4247 TIMING: 41219500 CPU: 452.592, 0.00917262/step Wall: 452.592, 0.00917262/step, 22.3723 hours remaining, 3569.804688 MB of memory in use. ENERGY: 41219500 1892.0603 10381.8642 6867.2944 87.7305 -67514.3924 -877.6794 0.0000 0.0000 21880.8398 -27282.2826 309.2092 -49163.1225 -27112.8680 310.2886 38.1171 75.5148 309724.0762 -18.8236 -18.8643 LDB: ============= START OF LOAD BALANCING ============== 456.361 LDB: ============== END OF LOAD BALANCING =============== 456.361 LDB: =============== DONE WITH MIGRATION ================ 456.362 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 456.727 LDB: Largest compute 2567 load 0.035851 is 11.9% of average load 0.302515 LDB: Average compute 0.011423 is 3.8% of average load 0.302515 LDB: TIME 456.729 LOAD: AVG 0.302515 MAX 0.326823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3569.8 MB LDB: TIME 456.732 LOAD: AVG 0.302515 MAX 0.326823 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: TIME 456.735 LOAD: AVG 0.302515 MAX 0.320375 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3569.8 MB LDB: ============== END OF LOAD BALANCING =============== 456.737 LDB: =============== DONE WITH MIGRATION ================ 456.74 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41220000 WRITING COORDINATES TO RESTART FILE AT STEP 41220000 FINISHED WRITING RESTART COORDINATES The last position output (seq=41220000) takes 0.004 seconds, 3581.805 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 41220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41220000 329.43 369.413 151.703 369.413 -303.339 -94.2309 151.703 -94.2309 115.353 GPRESSURE: 41220000 222.052 242.082 167.383 118.145 -221.384 -116.071 142.955 73.1868 312.384 PRESSAVG: 41220000 -29.4372 34.7521 -32.6026 34.7521 5.75011 -2.46881 -32.6026 -2.46881 18.4421 GPRESSAVG: 41220000 -28.9743 35.9202 -34.161 35.233 7.30051 -0.776062 -31.4939 -1.88239 20.9797 TIMING: 41220000 CPU: 457.171, 0.00915851/step Wall: 457.171, 0.00915851/step, 22.3366 hours remaining, 3581.804688 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: 41220000 1872.4725 10400.0703 6807.4326 78.0154 -67752.3801 -603.1652 0.0000 0.0000 22123.0939 -27074.4607 312.6326 -49197.5546 -26907.5440 310.5100 47.1480 104.3506 309705.0762 -1.7483 -0.2313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41220000 PRESSURE: 41220500 121.483 -136.582 7.30125 -136.582 -156.02 166.03 7.30125 166.03 -577.811 GPRESSURE: 41220500 56.6665 -152.092 58.8302 -72.5214 -179.563 211.208 94.0756 149.408 -460.391 PRESSAVG: 41220500 60.9332 -58.7411 -26.3476 -58.7411 -17.9826 -29.6438 -26.3476 -29.6438 2.73126 GPRESSAVG: 41220500 60.5442 -60.0098 -27.5477 -59.181 -16.5425 -30.1593 -28.0209 -30.597 2.46668 TIMING: 41220500 CPU: 461.748, 0.00915373/step Wall: 461.748, 0.00915373/step, 22.3237 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41220500 1880.2990 10311.6404 6810.8683 68.5081 -67663.1337 -630.3926 0.0000 0.0000 21977.0362 -27245.1743 310.5686 -49222.2105 -27073.1321 311.9858 -204.1161 -194.4293 310996.2662 15.2273 15.4894 PRESSURE: 41221000 -79.5598 -58.0803 386.753 -58.0803 434.249 371.027 386.753 371.027 -765.174 GPRESSURE: 41221000 -91.875 -319.233 397.853 38.2419 394.677 278.983 198.542 432.478 -618.3 PRESSAVG: 41221000 -12.2594 -37.7059 9.56644 -37.7059 -7.57017 -2.82481 9.56644 -2.82481 -13.9802 GPRESSAVG: 41221000 -14.5904 -36.8186 9.36729 -38.9645 -5.80464 -3.04432 8.81667 -1.70831 -12.74 TIMING: 41221000 CPU: 466.35, 0.00920318/step Wall: 466.35, 0.00920318/step, 22.443 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41221000 1894.0620 10232.2449 6833.7058 69.1934 -67876.0760 -741.4179 0.0000 0.0000 21873.0951 -27715.1927 309.0998 -49588.2878 -27548.3372 309.0892 -136.8282 -105.1662 309225.3433 -11.2699 -11.0450 LDB: ============= START OF LOAD BALANCING ============== 471.058 LDB: ============== END OF LOAD BALANCING =============== 471.058 LDB: =============== DONE WITH MIGRATION ================ 471.059 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 471.424 LDB: Largest compute 130 load 0.037919 is 12.5% of average load 0.302325 LDB: Average compute 0.011354 is 3.8% of average load 0.302325 LDB: TIME 471.427 LOAD: AVG 0.302325 MAX 0.330984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 471.429 LOAD: AVG 0.302325 MAX 0.330984 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 471.431 LOAD: AVG 0.302325 MAX 0.320354 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 471.434 LDB: =============== DONE WITH MIGRATION ================ 471.436 Info: useSync: 1 useProxySync: 0 PRESSURE: 41221500 -54.6376 -214.66 -20.4555 -214.66 26.5677 3.39949 -20.4555 3.39949 93.8064 GPRESSURE: 41221500 -106.091 -141.878 182.57 -170.317 157.841 84.836 7.40196 19.4751 82.3748 PRESSAVG: 41221500 43.3407 24.7593 -15.4355 24.7593 -55.728 40.0548 -15.4355 40.0548 12.4143 GPRESSAVG: 41221500 42.7906 23.6632 -14.135 25.3393 -55.1228 38.9068 -15.0565 37.9935 11.996 TIMING: 41221500 CPU: 470.957, 0.00921586/step Wall: 470.957, 0.00921586/step, 22.4726 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41221500 1882.3013 10226.2105 6878.2113 89.1157 -67577.9919 -886.8162 0.0000 0.0000 21964.7212 -27424.2480 310.3946 -49388.9692 -27252.5459 309.5115 21.9122 44.7083 309507.8595 0.0090 -0.1120 PRESSURE: 41222000 442.03 195.013 155.176 195.013 -82.204 11.0333 155.176 11.0333 111.1 GPRESSURE: 41222000 582.597 321.508 125.418 273.988 21.051 19.9105 -113.566 -125.644 -80.1098 PRESSAVG: 41222000 -9.24863 7.19207 1.40901 7.19207 13.6016 10.7067 1.40901 10.7067 -15.4855 GPRESSAVG: 41222000 -8.35257 6.54468 0.0268149 9.91126 14.2263 11.8345 0.640727 10.3715 -14.509 TIMING: 41222000 CPU: 475.555, 0.0091955/step Wall: 475.555, 0.0091955/step, 22.4217 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41222000 1892.1390 10403.2324 6848.2763 80.6917 -67964.2896 -659.3667 0.0000 0.0000 21724.7101 -27674.6067 307.0028 -49399.3169 -27504.3837 308.1426 156.9753 174.5127 311154.5731 -3.7108 -2.8784 PRESSURE: 41222500 19.2363 -258.606 -43.5141 -258.606 45.6701 -428.686 -43.5141 -428.686 423.8 GPRESSURE: 41222500 -95.3108 -275.087 -0.139866 -308.12 335.87 -437.273 -122.152 -342.371 325.406 PRESSAVG: 41222500 19.8511 47.1961 -80.6945 47.1961 66.1573 -7.0051 -80.6945 -7.0051 5.56858 GPRESSAVG: 41222500 20.3402 46.8315 -79.4876 46.1693 66.134 -7.62311 -81.9491 -7.9456 7.10044 TIMING: 41222500 CPU: 480.144, 0.00917762/step Wall: 480.144, 0.00917762/step, 22.3768 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41222500 1888.0084 10371.5317 6853.6955 89.8941 -67831.1087 -622.2560 0.0000 0.0000 21810.3480 -27439.8870 308.2130 -49250.2350 -27262.9096 308.7850 162.9020 188.6552 309357.3318 30.5257 31.1916 LDB: ============= START OF LOAD BALANCING ============== 485.751 LDB: ============== END OF LOAD BALANCING =============== 485.751 LDB: =============== DONE WITH MIGRATION ================ 485.752 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 486.115 LDB: Largest compute 280 load 0.036138 is 11.9% of average load 0.303443 LDB: Average compute 0.011359 is 3.7% of average load 0.303443 LDB: TIME 486.117 LOAD: AVG 0.303443 MAX 0.327309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 486.12 LOAD: AVG 0.303443 MAX 0.327309 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 486.121 LOAD: AVG 0.303443 MAX 0.321059 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 486.124 LDB: =============== DONE WITH MIGRATION ================ 486.125 Info: useSync: 1 useProxySync: 0 PRESSURE: 41223000 29.8299 -257.11 130.614 -257.11 -147.126 -309.211 130.614 -309.211 -313.849 GPRESSURE: 41223000 74.3276 -29.1038 41.7544 -478.405 19.1434 -104.708 219.137 -184.132 -329.65 PRESSAVG: 41223000 -52.8079 18.5275 -67.207 18.5275 81.1557 10.049 -67.207 10.049 -23.9358 GPRESSAVG: 41223000 -53.2499 19.6151 -67.1859 18.0844 79.9983 11.3219 -64.427 10.2695 -23.5277 TIMING: 41223000 CPU: 484.729, 0.00916909/step Wall: 484.729, 0.00916909/step, 22.3547 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41223000 1824.6418 10254.4878 6839.8711 85.7759 -67757.2432 -757.9881 0.0000 0.0000 21779.1294 -27731.3254 307.7719 -49510.4548 -27560.7869 309.2357 -143.7149 -78.7265 309647.3902 1.4707 1.0735 PRESSURE: 41223500 302.807 -129.554 -1.67325 -129.554 -318.53 310.055 -1.67325 310.055 -643.646 GPRESSURE: 41223500 266.722 -32.7449 52.0646 21.0605 -349.265 271.331 -128.053 342.795 -550.735 PRESSAVG: 41223500 86.9491 25.1584 17.4824 25.1584 -24.8373 -17.3404 17.4824 -17.3404 -6.85169 GPRESSAVG: 41223500 86.3198 23.3383 18.8736 25.023 -21.9404 -18.1556 17.0419 -16.5492 -7.00991 TIMING: 41223500 CPU: 489.319, 0.00918135/step Wall: 489.319, 0.00918135/step, 22.3834 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41223500 1903.8833 10300.7792 6792.2118 73.0240 -67915.6164 -669.4407 0.0000 0.0000 21773.3340 -27741.8247 307.6900 -49515.1588 -27573.7249 307.9042 -219.7899 -211.0923 310459.7873 18.4201 19.1232 PRESSURE: 41224000 -149.951 -136.718 296.885 -136.718 192.9 126.547 296.885 126.547 -1348.57 GPRESSURE: 41224000 -264.17 -254.738 300.252 -143.523 235.417 39.7063 409.229 161.102 -1228.72 PRESSAVG: 41224000 -11.8835 -18.4183 10.2394 -18.4183 -20.2553 -80.7205 10.2394 -80.7205 -4.24759 GPRESSAVG: 41224000 -11.916 -20.8787 9.20405 -18.9357 -19.4943 -79.4613 11.8031 -81.0405 -4.99527 TIMING: 41224000 CPU: 493.886, 0.00913252/step Wall: 493.886, 0.00913252/step, 22.2631 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41224000 1895.9461 10366.1862 6831.2651 81.5539 -67911.3423 -629.9863 0.0000 0.0000 21847.7308 -27518.6464 308.7413 -49366.3772 -27354.3490 308.5338 -435.2077 -419.1577 310030.0707 -12.1288 -12.1352 PRESSURE: 41224500 -684.385 -259.408 291.34 -259.408 -31.2319 -572.42 291.34 -572.42 -613.539 GPRESSURE: 41224500 -468.666 -252.855 155.857 -32.5 -172.331 -578.564 295.362 -376.068 -626.857 PRESSAVG: 41224500 9.57389 56.3282 12.3308 56.3282 36.5907 20.6345 12.3308 20.6345 30.6339 GPRESSAVG: 41224500 8.61155 59.8524 13.3306 55.9735 36.3587 21.7101 10.9879 18.6384 31.4124 TIMING: 41224500 CPU: 498.474, 0.00917621/step Wall: 498.474, 0.00917621/step, 22.3683 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41224500 1911.8495 10344.5863 6790.4523 77.6197 -67809.8030 -740.7429 0.0000 0.0000 22027.7822 -27398.2560 311.2857 -49426.0382 -27224.0709 309.9372 -443.0518 -422.6181 309792.9506 25.5995 25.4609 LDB: ============= START OF LOAD BALANCING ============== 500.426 LDB: ============== END OF LOAD BALANCING =============== 500.426 LDB: =============== DONE WITH MIGRATION ================ 500.427 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 500.8 LDB: Largest compute 136 load 0.037353 is 12.3% of average load 0.303298 LDB: Average compute 0.011361 is 3.7% of average load 0.303298 LDB: TIME 500.803 LOAD: AVG 0.303298 MAX 0.331797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 500.805 LOAD: AVG 0.303298 MAX 0.331797 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 500.807 LOAD: AVG 0.303298 MAX 0.32148 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 500.809 LDB: =============== DONE WITH MIGRATION ================ 500.812 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41225000 WRITING COORDINATES TO RESTART FILE AT STEP 41225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41225000 356.788 -3.1112 -51.4093 -3.1112 -74.4985 219.316 -51.4093 219.316 -316.537 GPRESSURE: 41225000 33.2328 -88.589 25.9254 -237.128 103.482 186.416 -310.036 269.291 -152.313 PRESSAVG: 41225000 20.3399 22.619 -25.3342 22.619 14.1407 -45.2275 -25.3342 -45.2275 32.8284 GPRESSAVG: 41225000 22.3314 21.1483 -25.2255 20.6621 12.5036 -47.8699 -25.418 -44.0863 32.3374 TIMING: 41225000 CPU: 503.092, 0.00923613/step Wall: 503.092, 0.00923613/step, 22.5131 hours remaining, 3581.804688 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: 41225000 1806.9380 10367.8065 6823.6234 80.3247 -68119.3643 -569.0904 0.0000 0.0000 21983.6086 -27626.1534 310.6615 -49609.7620 -27451.0510 310.3833 -11.4158 -5.1993 308021.2704 22.4363 22.3908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41225000 WRITING VELOCITIES TO RESTART FILE AT STEP 41225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41225500 306.655 316.234 -223.547 316.234 -45.6867 114.833 -223.547 114.833 682.777 GPRESSURE: 41225500 334.717 71.3154 -287.728 211.813 -5.23064 119.931 -8.47583 -42.0469 690.275 PRESSAVG: 41225500 -33.5707 9.21549 -48.8381 9.21549 19.665 -81.8285 -48.8381 -81.8285 -11.2616 GPRESSAVG: 41225500 -33.7691 9.84983 -50.2881 11.2277 20.7752 -79.9144 -47.8173 -81.8203 -11.6712 TIMING: 41225500 CPU: 507.656, 0.00912799/step Wall: 507.656, 0.00912799/step, 22.2482 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41225500 1856.7731 10342.5763 6916.6616 75.2575 -67597.8661 -684.4403 0.0000 0.0000 21793.3006 -27297.7373 307.9721 -49091.0379 -27131.5839 309.2839 314.5816 339.9204 309959.0378 -8.3891 -8.2217 PRESSURE: 41226000 248.384 213.694 351.25 213.694 455.899 -189.725 351.25 -189.725 682.201 GPRESSURE: 41226000 239.571 301.539 442.25 164.092 541.268 -218.379 314.395 -141.695 681.507 PRESSAVG: 41226000 -22.5306 -25.6369 -32.651 -25.6369 -9.80889 36.3336 -32.651 36.3336 23.1975 GPRESSAVG: 41226000 -23.1569 -27.3414 -31.6164 -27.1631 -9.59255 37.2461 -32.6103 39.2394 21.6532 TIMING: 41226000 CPU: 512.204, 0.00909735/step Wall: 512.204, 0.00909735/step, 22.1723 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41226000 1849.5397 10395.2675 6877.8590 76.8518 -67674.2430 -880.8072 0.0000 0.0000 21994.0564 -27361.4758 310.8091 -49355.5322 -27186.2860 310.6095 462.1617 487.4483 309143.2742 -3.0473 -3.6988 LDB: ============= START OF LOAD BALANCING ============== 515.052 LDB: ============== END OF LOAD BALANCING =============== 515.052 LDB: =============== DONE WITH MIGRATION ================ 515.053 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 515.413 LDB: Largest compute 104 load 0.041229 is 13.6% of average load 0.303568 LDB: Average compute 0.011395 is 3.8% of average load 0.303568 LDB: TIME 515.416 LOAD: AVG 0.303568 MAX 0.328903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 515.419 LOAD: AVG 0.303568 MAX 0.328903 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 515.42 LOAD: AVG 0.303568 MAX 0.321657 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 515.423 LDB: =============== DONE WITH MIGRATION ================ 515.425 Info: useSync: 1 useProxySync: 0 PRESSURE: 41226500 -553.048 -196.338 -284.768 -196.338 149.24 101.002 -284.768 101.002 87.524 GPRESSURE: 41226500 -498.502 19.0856 -127.963 -330.259 63.5907 -149.987 -284.499 176.372 183.192 PRESSAVG: 41226500 23.7399 30.4057 23.351 30.4057 -18.8054 2.82405 23.351 2.82405 -0.343116 GPRESSAVG: 41226500 22.9249 31.8189 21.6637 31.0155 -18.0963 2.62096 23.888 3.0657 -1.07512 TIMING: 41226500 CPU: 516.752, 0.00909509/step Wall: 516.752, 0.00909508/step, 22.1655 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41226500 1918.9932 10437.0621 6833.0796 82.1449 -68052.8824 -647.3703 0.0000 0.0000 21883.2177 -27545.7551 309.2428 -49428.9728 -27367.6141 310.4508 -105.4281 -83.9067 310030.8125 1.5305 1.2511 PRESSURE: 41227000 316.979 -393.312 358.242 -393.312 439.694 -131.024 358.242 -131.024 159.12 GPRESSURE: 41227000 454.101 -268.727 324.885 -319.531 288.342 -141.799 557.633 -137.274 267.38 PRESSAVG: 41227000 -9.71623 20.1194 -23.7018 20.1194 -115.146 -21.5339 -23.7018 -21.5339 -29.6911 GPRESSAVG: 41227000 -9.22199 19.729 -25.3467 21.4313 -115.814 -20.9337 -23.5508 -23.2057 -30.6734 TIMING: 41227000 CPU: 521.297, 0.0090904/step Wall: 521.297, 0.0090904/step, 22.1528 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41227000 1874.4686 10441.1286 6909.6516 75.4057 -67686.5356 -797.6050 0.0000 0.0000 21871.7627 -27311.7233 309.0809 -49183.4860 -27140.6134 309.9185 305.2643 336.6079 309995.1805 -51.5176 -51.9030 PRESSURE: 41227500 -53.9941 358.033 -370.871 358.033 102.288 288.795 -370.871 288.795 -226.294 GPRESSURE: 41227500 -58.5293 443.581 -270.035 326.423 76.5862 282.377 -443.431 32.0166 -153.815 PRESSAVG: 41227500 28.831 8.78623 48.2036 8.78623 -40.7636 62.0426 48.2036 62.0426 -20.128 GPRESSAVG: 41227500 28.1984 8.62719 47.7485 8.58642 -41.4139 63.0563 51.2882 61.0577 -20.098 TIMING: 41227500 CPU: 525.876, 0.00915806/step Wall: 525.876, 0.00915806/step, 22.3164 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41227500 1893.5409 10508.5036 6863.2761 87.0915 -67815.8708 -728.2853 0.0000 0.0000 21959.9366 -27231.8074 310.3270 -49191.7440 -27059.7649 310.9200 -59.3336 -45.2528 309613.9191 -10.6869 -11.1045 LDB: ============= START OF LOAD BALANCING ============== 529.636 LDB: ============== END OF LOAD BALANCING =============== 529.637 LDB: =============== DONE WITH MIGRATION ================ 529.638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 530.006 LDB: Largest compute 2581 load 0.037776 is 12.4% of average load 0.304403 LDB: Average compute 0.011382 is 3.7% of average load 0.304403 LDB: TIME 530.009 LOAD: AVG 0.304403 MAX 0.347615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 530.012 LOAD: AVG 0.304403 MAX 0.347615 PROXIES: TOTAL 1140 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 530.015 LOAD: AVG 0.304403 MAX 0.322481 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 530.017 LDB: =============== DONE WITH MIGRATION ================ 530.019 Info: useSync: 1 useProxySync: 0 PRESSURE: 41228000 471.828 -186.173 -419.511 -186.173 600.124 289.863 -419.511 289.863 114.653 GPRESSURE: 41228000 436.624 -260.621 -274.493 -166.614 654.181 103.847 -613.072 326.558 148.219 PRESSAVG: 41228000 -76.3491 13.9285 24.7429 13.9285 51.6376 -12.252 24.7429 -12.252 -8.24767 GPRESSAVG: 41228000 -77.7574 14.1169 24.2985 13.4526 52.0789 -13.9335 26.6609 -9.59362 -9.89648 TIMING: 41228000 CPU: 530.431, 0.00911067/step Wall: 530.431, 0.00911067/step, 22.1997 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41228000 1871.9891 10413.0102 6895.0124 76.1361 -67919.1801 -618.8572 0.0000 0.0000 21974.3182 -27307.5714 310.5302 -49281.8896 -27138.6781 311.6127 395.5350 413.0081 309722.1608 -10.9864 -11.8583 PRESSURE: 41228500 63.5047 49.9104 -39.3236 49.9104 405.306 45.7207 -39.3236 45.7207 -424.461 GPRESSURE: 41228500 34.3591 -62.5956 -33.0083 -88.1167 291.224 -0.862036 115.855 28.8339 -256.517 PRESSAVG: 41228500 -89.1631 -3.87527 12.9022 -3.87527 92.7093 8.73704 12.9022 8.73704 33.0279 GPRESSAVG: 41228500 -89.0096 -5.59146 14.3103 -4.31522 93.5303 10.0997 12.8589 5.92019 32.5635 TIMING: 41228500 CPU: 534.982, 0.00910013/step Wall: 534.982, 0.00910013/step, 22.1727 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41228500 1866.4239 10356.7632 6893.9447 82.6289 -67583.5984 -747.6189 0.0000 0.0000 22003.2067 -27128.2500 310.9384 -49131.4567 -26959.1491 310.9123 14.7833 23.0220 309180.1331 12.1914 12.3614 PRESSURE: 41229000 180.02 465.403 -93.5964 465.403 273.8 -304.578 -93.5964 -304.578 628.361 GPRESSURE: 41229000 228.379 416.536 -57.0594 368.246 384.499 -336.815 56.1865 -154.005 502.242 PRESSAVG: 41229000 -74.0411 9.38855 6.55596 9.38855 94.9513 -37.6602 6.55596 -37.6602 21.4111 GPRESSAVG: 41229000 -73.5432 9.52741 6.67025 10.6711 92.6567 -36.2054 5.07108 -38.5386 22.05 TIMING: 41229000 CPU: 539.547, 0.0091303/step Wall: 539.547, 0.0091303/step, 22.245 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41229000 1855.7548 10453.3621 6836.4605 97.8699 -67596.4692 -651.5713 0.0000 0.0000 21812.5031 -27192.0900 308.2435 -49004.5931 -27025.6517 310.8020 360.7269 371.7067 311108.1138 14.1071 13.7211 LDB: ============= START OF LOAD BALANCING ============== 544.223 LDB: ============== END OF LOAD BALANCING =============== 544.223 LDB: =============== DONE WITH MIGRATION ================ 544.224 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 544.589 LDB: Largest compute 104 load 0.037599 is 12.4% of average load 0.302863 LDB: Average compute 0.011366 is 3.8% of average load 0.302863 LDB: TIME 544.592 LOAD: AVG 0.302863 MAX 0.327522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 544.595 LOAD: AVG 0.302863 MAX 0.327522 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 544.595 LOAD: AVG 0.302863 MAX 0.320913 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 544.597 LDB: =============== DONE WITH MIGRATION ================ 544.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41229500 -135.397 -281.959 101.845 -281.959 246.117 -431.23 101.845 -431.23 142.186 GPRESSURE: 41229500 -177.738 -341.555 169.319 -265.841 316.091 -426.287 -6.41641 -316.129 178.408 PRESSAVG: 41229500 28.5086 -30.7428 -38.9704 -30.7428 30.8659 20.7009 -38.9704 20.7009 6.91843 GPRESSAVG: 41229500 27.5067 -30.1687 -37.3215 -29.7496 31.3392 20.394 -39.4683 22.6389 6.69739 TIMING: 41229500 CPU: 544.109, 0.00912419/step Wall: 544.109, 0.00912419/step, 22.2288 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41229500 1828.6922 10389.8728 6928.7531 79.7916 -67463.7653 -747.7608 0.0000 0.0000 21939.6303 -27044.7862 310.0400 -48984.4165 -26878.7712 310.1611 84.3020 105.5868 309945.6579 22.0976 21.8477 WRITING COORDINATES TO DCD FILE AT STEP 41230000 WRITING COORDINATES TO RESTART FILE AT STEP 41230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41230000 112.03 7.50417 224.118 7.50417 -318.571 318.117 224.118 318.117 65.8193 GPRESSURE: 41230000 65.8276 136.482 145.375 -178.262 -221.09 251.39 52.2745 33.5505 88.5436 PRESSAVG: 41230000 7.77069 24.2792 26.9642 24.2792 6.31256 -29.5086 26.9642 -29.5086 12.9885 GPRESSAVG: 41230000 6.20695 25.9267 26.7096 24.1054 6.37185 -25.7767 27.3762 -29.1487 14.0836 TIMING: 41230000 CPU: 548.669, 0.00912124/step Wall: 548.669, 0.00912124/step, 22.2204 hours remaining, 3581.804688 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: 41230000 1872.1215 10403.0352 6828.8573 82.1602 -67612.1581 -685.2790 0.0000 0.0000 21958.6354 -27152.6276 310.3086 -49111.2630 -26980.9535 311.0237 -46.9071 -22.2395 310521.2939 9.0239 8.8875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41230000 WRITING VELOCITIES TO RESTART FILE AT STEP 41230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41230500 257.54 215.223 -26.4965 215.223 464.461 -259.626 -26.4965 -259.626 523.816 GPRESSURE: 41230500 257.901 203.503 149.565 183.782 515.211 -259.261 -251.556 -204.302 511.418 PRESSAVG: 41230500 13.7555 54.1002 7.72622 54.1002 49.7863 -36.5556 7.72622 -36.5556 0.927335 GPRESSAVG: 41230500 12.8425 54.6362 7.52091 53.3372 49.784 -34.6199 7.10933 -38.1516 0.775714 TIMING: 41230500 CPU: 553.209, 0.00907969/step Wall: 553.209, 0.00907969/step, 22.1179 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41230500 1863.0526 10032.6992 6906.1203 91.7247 -67562.3932 -573.0466 0.0000 0.0000 21858.3581 -27383.4849 308.8915 -49241.8430 -27206.7248 310.2877 415.2724 428.1767 311410.9654 21.4897 21.1341 LDB: ============= START OF LOAD BALANCING ============== 558.786 LDB: ============== END OF LOAD BALANCING =============== 558.787 LDB: =============== DONE WITH MIGRATION ================ 558.788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 559.154 LDB: Largest compute 280 load 0.037748 is 12.4% of average load 0.304578 LDB: Average compute 0.011386 is 3.7% of average load 0.304578 LDB: TIME 559.156 LOAD: AVG 0.304578 MAX 0.329995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 559.159 LOAD: AVG 0.304578 MAX 0.329995 PROXIES: TOTAL 1139 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 559.16 LOAD: AVG 0.304578 MAX 0.321663 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 559.162 LDB: =============== DONE WITH MIGRATION ================ 559.164 Info: useSync: 1 useProxySync: 0 PRESSURE: 41231000 -75.9897 -265.07 564.703 -265.07 -229.077 371.845 564.703 371.845 -436.773 GPRESSURE: 41231000 -20.1793 -289.514 323.143 -43.1926 -175.141 361.665 461.697 352.78 -403.44 PRESSAVG: 41231000 44.0651 -23.5661 40.7687 -23.5661 -53.7853 -12.1194 40.7687 -12.1194 9.78532 GPRESSAVG: 41231000 43.356 -24.3492 40.3643 -24.0787 -54.0272 -11.7082 42.9759 -8.90047 9.2445 TIMING: 41231000 CPU: 557.766, 0.00911423/step Wall: 557.766, 0.00911423/step, 22.2007 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41231000 1896.0967 10273.3501 6858.6238 93.5436 -67657.1682 -764.7452 0.0000 0.0000 21809.5864 -27490.7127 308.2023 -49300.2992 -27310.8027 308.7870 -247.2799 -199.5866 309980.0162 0.0217 -0.4755 PRESSURE: 41231500 189.082 130.934 235.048 130.934 -226.313 313.037 235.048 313.037 -400.079 GPRESSURE: 41231500 141.446 153.462 129.895 -49.187 -159.402 304.118 215.019 117.781 -464.236 PRESSAVG: 41231500 50.1933 -2.68705 16.8676 -2.68705 -12.3542 29.4561 16.8676 29.4561 -7.03848 GPRESSAVG: 41231500 50.6652 -3.01438 16.4795 -2.76056 -11.3338 30.0008 16.6367 26.5361 -6.37314 TIMING: 41231500 CPU: 562.308, 0.00908332/step Wall: 562.308, 0.00908331/step, 22.1242 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41231500 1902.2155 10461.4821 6825.9526 84.0675 -67616.6675 -839.1108 0.0000 0.0000 21753.7953 -27428.2653 307.4139 -49182.0606 -27272.3722 309.1829 -145.7699 -160.7304 309042.1394 10.2669 10.9861 PRESSURE: 41232000 97.1766 -166.769 163.425 -166.769 56.4405 11.2574 163.425 11.2574 -122.407 GPRESSURE: 41232000 23.2318 -339.696 219.283 55.6668 233.514 28.4077 160.587 152.288 -209.541 PRESSAVG: 41232000 66.1401 14.2348 23.1699 14.2348 -49.4188 -11.2951 23.1699 -11.2951 6.7583 GPRESSAVG: 41232000 67.4362 15.5834 21.6754 13.6372 -49.5853 -11.164 24.8335 -10.7929 6.49912 TIMING: 41232000 CPU: 566.842, 0.00906835/step Wall: 566.842, 0.00906835/step, 22.0865 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41232000 1877.1068 10378.5241 6797.6370 75.6225 -68043.2227 -605.0668 0.0000 0.0000 22116.2545 -27403.1446 312.5360 -49519.3991 -27215.9838 309.6186 10.4035 15.7348 309004.0893 7.8265 8.1167 PRESSURE: 41232500 194.337 -19.6439 -248.861 -19.6439 386.774 -183.178 -248.861 -183.178 505.289 GPRESSURE: 41232500 217.521 30.6338 -132.345 -93.3109 522.746 -259.756 -377.388 -81.302 392.282 PRESSAVG: 41232500 3.53285 49.2518 14.9023 49.2518 16.415 -2.62265 14.9023 -2.62265 -4.29094 GPRESSAVG: 41232500 3.31103 48.6437 16.9256 49.8328 16.6942 -3.59527 14.61 -1.84126 -4.10404 TIMING: 41232500 CPU: 571.397, 0.00910878/step Wall: 571.397, 0.00910878/step, 22.1837 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41232500 1873.4892 10292.5074 6873.4336 84.4376 -67795.6642 -688.3194 0.0000 0.0000 22215.4002 -27144.7156 313.9370 -49360.1158 -26963.9954 311.1007 362.1331 377.5163 309363.1885 5.2190 5.3004 LDB: ============= START OF LOAD BALANCING ============== 573.345 LDB: ============== END OF LOAD BALANCING =============== 573.346 LDB: =============== DONE WITH MIGRATION ================ 573.347 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 573.712 LDB: Largest compute 104 load 0.037198 is 12.3% of average load 0.303051 LDB: Average compute 0.011362 is 3.7% of average load 0.303051 LDB: TIME 573.715 LOAD: AVG 0.303051 MAX 0.335169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 573.717 LOAD: AVG 0.303051 MAX 0.335169 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 573.721 LOAD: AVG 0.303051 MAX 0.32104 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 573.724 LDB: =============== DONE WITH MIGRATION ================ 573.726 Info: useSync: 1 useProxySync: 0 PRESSURE: 41233000 -363.593 69.1014 -105.959 69.1014 -633.437 -641.324 -105.959 -641.324 -509.681 GPRESSURE: 41233000 -383.985 162.122 -92.1594 258.224 -481.836 -672.551 -164.182 -609.833 -587.045 PRESSAVG: 41233000 3.57108 36.3806 -36.6736 36.3806 9.55159 -52.7925 -36.6736 -52.7925 10.7036 GPRESSAVG: 41233000 4.46123 37.9852 -38.2325 36.2778 9.38842 -52.7637 -34.9138 -53.641 10.3655 TIMING: 41233000 CPU: 575.957, 0.00911988/step Wall: 575.957, 0.00911988/step, 22.2095 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41233000 1824.1570 10397.4719 6826.1845 81.9864 -67385.1804 -961.5370 0.0000 0.0000 22122.5370 -27094.3805 312.6247 -49216.9175 -26926.1248 311.1871 -502.2372 -484.2888 310431.5073 7.9421 8.0717 PRESSURE: 41233500 118.873 -310.94 -177.493 -310.94 245.566 140.951 -177.493 140.951 91.1256 GPRESSURE: 41233500 145.947 -38.9341 -147.895 -120.361 444.583 40.9308 -372.377 246.872 -88.665 PRESSAVG: 41233500 -37.2113 10.5944 -69.8874 10.5944 -3.08566 -92.7358 -69.8874 -92.7358 -8.10386 GPRESSAVG: 41233500 -36.0765 8.29866 -70.8518 11.9228 -1.98729 -92.9229 -71.3986 -92.3107 -6.16483 TIMING: 41233500 CPU: 580.49, 0.00906728/step Wall: 580.49, 0.00906728/step, 22.0801 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41233500 1894.1691 10462.7679 6871.9566 91.7685 -67670.6770 -540.9714 0.0000 0.0000 21962.3577 -26928.6285 310.3612 -48890.9862 -26762.7985 311.2842 151.8549 167.2885 309943.1086 -16.1336 -14.7429 PRESSURE: 41234000 -770.657 181.548 -119.28 181.548 -330.822 181.308 -119.28 181.308 -769.193 GPRESSURE: 41234000 -735.597 -34.6124 -91.7665 -26.4944 -444.344 164.634 -169.189 131.75 -680.342 PRESSAVG: 41234000 -26.9887 2.41266 28.2875 2.41266 27.5723 -17.3546 28.2875 -17.3546 -5.53101 GPRESSAVG: 41234000 -27.2872 2.35471 29.9527 -1.14148 26.4819 -18.3631 29.2163 -16.1678 -5.30469 TIMING: 41234000 CPU: 585.045, 0.00911034/step Wall: 585.045, 0.00911034/step, 22.1837 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41234000 1911.0150 10410.3849 6859.7669 74.8235 -67868.4770 -539.0945 0.0000 0.0000 21860.6971 -27290.8839 308.9245 -49151.5810 -27115.4342 312.0626 -623.5575 -620.0943 309987.0287 -1.6491 -2.0366 LDB: ============= START OF LOAD BALANCING ============== 587.906 LDB: ============== END OF LOAD BALANCING =============== 587.906 LDB: =============== DONE WITH MIGRATION ================ 587.907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 588.275 LDB: Largest compute 130 load 0.035523 is 11.7% of average load 0.302812 LDB: Average compute 0.011331 is 3.7% of average load 0.302812 LDB: TIME 588.277 LOAD: AVG 0.302812 MAX 0.330303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 588.28 LOAD: AVG 0.302812 MAX 0.330303 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 588.283 LOAD: AVG 0.302812 MAX 0.320663 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 588.285 LDB: =============== DONE WITH MIGRATION ================ 588.287 Info: useSync: 1 useProxySync: 0 PRESSURE: 41234500 -224.876 -99.3208 -255.745 -99.3208 -355.123 -244.681 -255.745 -244.681 -849.734 GPRESSURE: 41234500 -232.791 -136.002 -208.734 -65.7041 -342.784 -345.862 -201.43 -79.806 -744.801 PRESSAVG: 41234500 33.3629 -19.2158 -26.3369 -19.2158 -56.7962 -124.236 -26.3369 -124.236 15.8111 GPRESSAVG: 41234500 34.4242 -15.7579 -25.492 -16.7575 -56.3487 -124.317 -27.4353 -123.708 17.2505 TIMING: 41234500 CPU: 589.627, 0.0091633/step Wall: 589.627, 0.0091633/step, 22.3114 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41234500 1898.6437 10301.1163 6837.6588 96.7069 -67367.7245 -766.2699 0.0000 0.0000 21957.0162 -27042.8525 310.2857 -48999.8686 -26865.3139 311.7783 -476.5779 -440.1254 311463.7142 -2.5407 -1.5580 WRITING COORDINATES TO DCD FILE AT STEP 41235000 WRITING COORDINATES TO RESTART FILE AT STEP 41235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41235000 340.614 204.873 -129.484 204.873 244.763 156.173 -129.484 156.173 419.192 GPRESSURE: 41235000 334.139 128.058 -222.599 232.966 219.083 273.682 -187.301 -155.129 494.676 PRESSAVG: 41235000 49.4384 38.6011 -35.4544 38.6011 -9.08037 -48.714 -35.4544 -48.714 20.4833 GPRESSAVG: 41235000 49.8706 36.8371 -36.6852 37.048 -8.28616 -45.7507 -34.4749 -52.3992 19.6987 TIMING: 41235000 CPU: 594.251, 0.00924794/step Wall: 594.251, 0.00924794/step, 22.5162 hours remaining, 3581.804688 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: 41235000 1870.5649 10374.6300 6862.9625 79.9030 -67740.4597 -552.0156 0.0000 0.0000 21942.5350 -27161.8798 310.0810 -49104.4149 -26990.5889 311.8548 334.8564 349.2994 310479.6403 20.2805 20.4277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41235000 PRESSURE: 41235500 -401.479 -119.17 -452.599 -119.17 410.604 -403.906 -452.599 -403.906 -137.123 GPRESSURE: 41235500 -247.406 -143.181 -252.911 -185.883 552.787 -332.589 -380.866 -546.366 -306.022 PRESSAVG: 41235500 -20.9231 18.0199 -36.6308 18.0199 11.1275 -17.8364 -36.6308 -17.8364 -17.3633 GPRESSAVG: 41235500 -19.8189 19.1929 -36.5991 13.7881 11.4385 -17.8103 -36.4737 -19.2226 -19.3713 TIMING: 41235500 CPU: 598.808, 0.00911311/step Wall: 598.808, 0.00911311/step, 22.1866 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41235500 1907.8366 10330.2583 6829.8038 80.4031 -67651.1944 -624.8856 0.0000 0.0000 21838.8604 -27288.9178 308.6160 -49127.7782 -27118.1883 310.0319 -42.6660 -0.2135 311693.4452 -9.0530 -9.2506 LDB: ============= START OF LOAD BALANCING ============== 602.6 LDB: ============== END OF LOAD BALANCING =============== 602.6 LDB: =============== DONE WITH MIGRATION ================ 602.601 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 602.969 LDB: Largest compute 2547 load 0.037236 is 12.3% of average load 0.301995 LDB: Average compute 0.011318 is 3.7% of average load 0.301995 LDB: TIME 602.973 LOAD: AVG 0.301995 MAX 0.328558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 602.975 LOAD: AVG 0.301995 MAX 0.328558 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 602.979 LOAD: AVG 0.301995 MAX 0.320072 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 602.982 LDB: =============== DONE WITH MIGRATION ================ 602.984 Info: useSync: 1 useProxySync: 0 PRESSURE: 41236000 34.5486 -215.549 173.856 -215.549 257.677 -134.294 173.856 -134.294 -131.363 GPRESSURE: 41236000 -35.6425 -236.505 250.414 -15.3834 240.299 -173.902 109.882 91.898 32.6141 PRESSAVG: 41236000 -78.7894 33.8292 -14.0575 33.8292 10.2882 -43.9733 -14.0575 -43.9733 6.21061 GPRESSAVG: 41236000 -78.8561 32.5835 -14.5677 35.9402 10.2112 -45.5673 -12.6087 -42.3028 9.35655 TIMING: 41236000 CPU: 603.406, 0.00919717/step Wall: 603.406, 0.00919717/step, 22.39 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41236000 1812.7141 10318.5497 6874.0729 75.0405 -67606.1563 -747.1671 0.0000 0.0000 21887.7858 -27385.1605 309.3074 -49272.9463 -27211.9921 308.7301 53.6209 79.0901 310734.2592 -20.7635 -19.7628 PRESSURE: 41236500 -113.84 -202.973 -186.003 -202.973 -376.067 -317.527 -186.003 -317.527 -422.404 GPRESSURE: 41236500 43.6436 -327.947 -189.059 -240.674 -511.448 -374.108 -181.577 -151.939 -392.414 PRESSAVG: 41236500 18.6732 6.0295 24.0609 6.0295 31.9235 19.7437 24.0609 19.7437 0.58891 GPRESSAVG: 41236500 19.723 6.20189 21.3283 5.07859 32.9978 18.9531 23.0411 19.146 -0.0200892 TIMING: 41236500 CPU: 607.966, 0.00912022/step Wall: 607.966, 0.00912022/step, 22.2014 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41236500 1917.6341 10255.4856 6828.3141 84.6534 -68025.8839 -542.8846 0.0000 0.0000 22061.8636 -27420.8177 311.7673 -49482.6813 -27247.1607 309.9479 -304.1035 -286.7395 310637.6612 17.0619 17.5669 PRESSURE: 41237000 -505.047 -49.1009 154.614 -49.1009 533.429 -363.327 154.614 -363.327 509.118 GPRESSURE: 41237000 -227.522 -12.7446 225.967 -273.059 554.964 -289.979 172.063 -383.714 309.662 PRESSAVG: 41237000 -7.59819 -6.2069 -15.0138 -6.2069 -14.0553 -0.202283 -15.0138 -0.202283 13.324 GPRESSAVG: 41237000 -6.78334 -7.73665 -17.0218 -3.65091 -13.5761 -0.147897 -13.6657 -0.815577 12.6848 TIMING: 41237000 CPU: 612.534, 0.00913607/step Wall: 612.534, 0.00913607/step, 22.2387 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41237000 1869.1384 10373.7987 6866.1194 74.1432 -67736.9305 -690.0881 0.0000 0.0000 21900.0856 -27343.7332 309.4812 -49243.8188 -27167.8705 309.8865 179.1668 212.3681 310980.7956 -2.7765 -2.5582 LDB: ============= START OF LOAD BALANCING ============== 617.217 LDB: ============== END OF LOAD BALANCING =============== 617.217 LDB: =============== DONE WITH MIGRATION ================ 617.219 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 617.585 LDB: Largest compute 280 load 0.036384 is 12.0% of average load 0.302490 LDB: Average compute 0.011351 is 3.8% of average load 0.302490 LDB: TIME 617.588 LOAD: AVG 0.30249 MAX 0.332518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 617.591 LOAD: AVG 0.30249 MAX 0.332518 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 617.593 LOAD: AVG 0.30249 MAX 0.319493 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 617.595 LDB: =============== DONE WITH MIGRATION ================ 617.598 Info: useSync: 1 useProxySync: 0 PRESSURE: 41237500 -98.718 91.5449 115.084 91.5449 712.601 -326.21 115.084 -326.21 -138.343 GPRESSURE: 41237500 -102.167 -22.7524 86.1873 170.843 698.127 -428.529 33.6957 -179.875 -126.913 PRESSAVG: 41237500 -3.9076 -24.528 34.83 -24.528 18.7486 -60.2754 34.83 -60.2754 -14.0942 GPRESSAVG: 41237500 -3.39789 -24.8084 36.3851 -25.5141 20.9256 -62.2155 35.2565 -59.4588 -14.8289 TIMING: 41237500 CPU: 617.111, 0.00915268/step Wall: 617.111, 0.00915268/step, 22.2779 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41237500 1885.6290 10408.3318 6862.5042 75.3138 -67948.9225 -517.0361 0.0000 0.0000 22045.7606 -27188.4193 311.5398 -49234.1799 -27018.9038 310.6456 158.5130 156.3491 310309.1702 0.2489 0.8996 PRESSURE: 41238000 56.8599 -5.52651 -395.422 -5.52651 -611.597 169.512 -395.422 169.512 -533.933 GPRESSURE: 41238000 162.811 43.8592 -282.367 -67.4269 -559.872 197.418 -367.25 187.187 -637.943 PRESSAVG: 41238000 -1.64155 -38.2471 -1.46604 -38.2471 -50.2092 -58.0134 -1.46604 -58.0134 39.1114 GPRESSAVG: 41238000 -2.01071 -38.5302 -2.01592 -38.7445 -49.3703 -57.9393 -0.202848 -59.5843 36.0506 TIMING: 41238000 CPU: 621.651, 0.00908004/step Wall: 621.651, 0.00908004/step, 22.0998 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41238000 1876.7705 10239.8178 6861.7326 81.9570 -67660.1208 -814.7079 0.0000 0.0000 21954.1548 -27460.3962 310.2452 -49414.5510 -27281.8431 309.4029 -362.8902 -345.0012 310523.4716 -4.2465 -5.1101 PRESSURE: 41238500 -177.222 311.269 276.255 311.269 211.787 -189.752 276.255 -189.752 613.017 GPRESSURE: 41238500 49.8103 155.549 187.229 161.369 258.573 -118.415 346.599 48.0057 469.299 PRESSAVG: 41238500 18.5591 -45.1148 -4.49701 -45.1148 -9.18942 54.8295 -4.49701 54.8295 4.17601 GPRESSAVG: 41238500 19.0719 -45.0281 -3.25833 -46.0223 -10.6189 53.8331 -7.45041 54.1475 4.80744 TIMING: 41238500 CPU: 626.219, 0.00913665/step Wall: 626.219, 0.00913665/step, 22.2363 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41238500 1856.3534 10309.6822 6820.5486 83.7224 -68095.1018 -444.1196 0.0000 0.0000 22009.7032 -27459.2117 311.0302 -49468.9148 -27290.5205 309.4697 215.8609 259.2276 310348.4994 4.5152 4.4201 LDB: ============= START OF LOAD BALANCING ============== 631.823 LDB: ============== END OF LOAD BALANCING =============== 631.823 LDB: =============== DONE WITH MIGRATION ================ 631.824 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 632.191 LDB: Largest compute 280 load 0.039295 is 13.0% of average load 0.303319 LDB: Average compute 0.011375 is 3.8% of average load 0.303319 LDB: TIME 632.193 LOAD: AVG 0.303319 MAX 0.335951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3581.8 MB LDB: TIME 632.196 LOAD: AVG 0.303319 MAX 0.335951 PROXIES: TOTAL 1138 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: TIME 632.2 LOAD: AVG 0.303319 MAX 0.320997 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3581.8 MB LDB: ============== END OF LOAD BALANCING =============== 632.202 LDB: =============== DONE WITH MIGRATION ================ 632.204 Info: useSync: 1 useProxySync: 0 PRESSURE: 41239000 -290.919 39.5777 -72.2016 39.5777 375.928 234 -72.2016 234 -267.643 GPRESSURE: 41239000 -175.006 -23.9429 -64.3167 168.3 190.639 140.568 201.034 57.4816 -219.674 PRESSAVG: 41239000 -21.1059 44.8598 39.3829 44.8598 62.3422 -24.7036 39.3829 -24.7036 1.79196 GPRESSAVG: 41239000 -21.2094 45.3949 39.0471 44.637 60.578 -24.6113 41.5405 -24.3073 1.01494 TIMING: 41239000 CPU: 630.802, 0.00916596/step Wall: 630.802, 0.00916596/step, 22.3064 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41239000 1835.7004 10483.5234 6851.0049 88.1318 -67892.2643 -667.8171 0.0000 0.0000 21962.0240 -27339.6970 310.3565 -49301.7210 -27170.2957 310.4338 -60.8779 -68.0137 309871.4501 14.3428 13.4612 PRESSURE: 41239500 300.71 -306.665 -123.971 -306.665 458.716 -232.214 -123.971 -232.214 -385.376 GPRESSURE: 41239500 320.894 -214.296 80.9612 -308.009 499.751 -70.3454 -76.8947 -148.996 -383.416 PRESSAVG: 41239500 -25.7169 78.1519 -26.618 78.1519 59.3226 -28.6764 -26.618 -28.6764 11.0931 GPRESSAVG: 41239500 -23.945 80.0954 -28.3309 77.209 60.217 -28.6832 -24.1822 -29.2428 13.0392 TIMING: 41239500 CPU: 635.344, 0.0090851/step Wall: 635.344, 0.0090851/step, 22.1083 hours remaining, 3581.804688 MB of memory in use. ENERGY: 41239500 1798.9546 10316.5852 6858.7015 85.4108 -67453.8254 -885.9553 0.0000 0.0000 21805.8150 -27474.3135 308.1490 -49280.1285 -27287.7416 309.7280 124.6832 145.7431 309974.3658 14.8996 16.4371 WRITING COORDINATES TO DCD FILE AT STEP 41240000 WRITING COORDINATES TO RESTART FILE AT STEP 41240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41240000 154.645 -294.972 185.592 -294.972 1184.19 -70.8052 185.592 -70.8052 435.397 GPRESSURE: 41240000 228.84 -285.567 5.31429 -394.892 1057.74 -78.1049 145.256 -205.097 605.1 PRESSAVG: 41240000 18.6135 56.9409 1.56333 56.9409 -19.7695 -23.9039 1.56333 -23.9039 5.27405 GPRESSAVG: 41240000 16.416 57.9189 2.21652 57.6273 -18.1367 -24.6249 -0.79046 -24.8238 4.74213 TIMING: 41240000 CPU: 639.895, 0.00910156/step Wall: 639.895, 0.00910156/step, 22.1471 hours remaining, 3587.804688 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: 41240000 1813.5107 10257.2854 6847.8254 77.4216 -67868.8585 -604.5939 0.0000 0.0000 22040.9784 -27436.4309 311.4722 -49477.4094 -27263.4931 308.7978 591.4113 630.5582 310181.2270 1.3727 1.0072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41240000 PRESSURE: 41240500 21.565 -304.566 215.141 -304.566 27.673 -38.9907 215.141 -38.9907 359.998 GPRESSURE: 41240500 -94.8434 -267.07 129.833 -459.939 166.509 105.088 257.919 -352.941 438.813 PRESSAVG: 41240500 -71.5467 12.0927 -23.1861 12.0927 60.5016 4.74575 -23.1861 4.74575 5.13845 GPRESSAVG: 41240500 -70.8574 10.5107 -22.8045 12.3035 61.5054 6.96906 -22.9438 4.93909 4.18562 TIMING: 41240500 CPU: 644.406, 0.00902171/step Wall: 644.406, 0.00902171/step, 21.9516 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41240500 1871.4880 10308.4880 6868.1047 80.4749 -67576.9436 -804.5382 0.0000 0.0000 21876.7217 -27376.2044 309.1510 -49252.9261 -27207.1195 309.5139 136.4121 170.1596 309833.9419 -1.9689 -1.7222 LDB: ============= START OF LOAD BALANCING ============== 646.356 LDB: ============== END OF LOAD BALANCING =============== 646.356 LDB: =============== DONE WITH MIGRATION ================ 646.357 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 646.727 LDB: Largest compute 2520 load 0.036504 is 12.0% of average load 0.304385 LDB: Average compute 0.011351 is 3.7% of average load 0.304385 LDB: TIME 646.729 LOAD: AVG 0.304385 MAX 0.337386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 646.732 LOAD: AVG 0.304385 MAX 0.337386 PROXIES: TOTAL 1137 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 646.736 LOAD: AVG 0.304385 MAX 0.322513 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 646.738 LDB: =============== DONE WITH MIGRATION ================ 646.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 41241000 291.924 -106.381 38.9266 -106.381 -191.64 245.453 38.9266 245.453 -53.8298 GPRESSURE: 41241000 283.951 -107.022 -14.6895 -129.926 -141.916 208.366 31.0823 37.2427 -37.9138 PRESSAVG: 41241000 28.6699 18.7891 6.74786 18.7891 14.2757 -36.7291 6.74786 -36.7291 3.93132 GPRESSAVG: 41241000 26.4493 17.8876 5.22967 17.7813 14.2269 -35.4898 5.73718 -37.0215 4.15559 TIMING: 41241000 CPU: 648.962, 0.00911131/step Wall: 648.962, 0.00911131/step, 22.1683 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41241000 1903.4572 10276.1515 6851.7104 80.4013 -67789.7318 -741.1951 0.0000 0.0000 22006.7158 -27412.4908 310.9880 -49419.2066 -27239.8412 309.8785 15.4848 34.7068 309938.3086 15.6256 14.9439 PRESSURE: 41241500 -187.888 -87.3326 58.9711 -87.3326 -172.004 -102.406 58.9711 -102.406 83.6543 GPRESSURE: 41241500 -21.0807 6.87927 130.485 -56.3127 -193.959 -117.49 194.67 -169.884 -67.7572 PRESSAVG: 41241500 8.70253 -5.29153 -15.5249 -5.29153 -15.0875 -27.9986 -15.5249 -27.9986 -16.0962 GPRESSAVG: 41241500 9.60908 -4.12388 -14.8941 -4.88181 -15.1314 -29.4162 -15.0959 -26.9371 -17.5164 TIMING: 41241500 CPU: 653.476, 0.00902887/step Wall: 653.476, 0.00902887/step, 21.9665 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41241500 1854.8586 10251.2778 6818.4619 80.7831 -67694.3658 -691.4798 0.0000 0.0000 22062.3181 -27318.1461 311.7738 -49380.4641 -27137.2970 309.5788 -92.0792 -94.2657 311495.1011 -7.4937 -7.6795 PRESSURE: 41242000 462.075 274.932 9.27614 274.932 571.511 104.966 9.27614 104.966 651.75 GPRESSURE: 41242000 605.695 175.308 -36.2876 257.148 655.638 138.001 -77.7772 158.887 510.719 PRESSAVG: 41242000 16.2652 12.492 19.6011 12.492 75.8578 -59.3799 19.6011 -59.3799 14.1834 GPRESSAVG: 41242000 18.6541 10.0577 20.431 13.8647 76.1408 -60.0987 18.4412 -57.9634 14.1001 TIMING: 41242000 CPU: 658.003, 0.00905436/step Wall: 658.003, 0.00905436/step, 22.0272 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41242000 1833.9552 10269.6124 6786.9951 80.0240 -68239.3790 -354.4645 0.0000 0.0000 22130.6478 -27492.6090 312.7394 -49623.2568 -27320.0522 309.2515 561.7786 590.6841 309788.6177 35.4355 36.2983 LDB: ============= START OF LOAD BALANCING ============== 660.849 LDB: ============== END OF LOAD BALANCING =============== 660.849 LDB: =============== DONE WITH MIGRATION ================ 660.851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 661.209 LDB: Largest compute 2902 load 0.036698 is 12.1% of average load 0.302566 LDB: Average compute 0.011371 is 3.8% of average load 0.302566 LDB: TIME 661.212 LOAD: AVG 0.302566 MAX 0.335411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 661.215 LOAD: AVG 0.302566 MAX 0.335411 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 661.218 LOAD: AVG 0.302566 MAX 0.320653 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 661.221 LDB: =============== DONE WITH MIGRATION ================ 661.223 Info: useSync: 1 useProxySync: 0 PRESSURE: 41242500 674.901 -7.69937 -97.3006 -7.69937 -34.6642 -173.047 -97.3006 -173.047 -605.834 GPRESSURE: 41242500 634.411 118.728 -64.3029 186.796 -94.6477 -228.216 -152.365 -240.2 -496.84 PRESSAVG: 41242500 30.8182 -12.6031 -71.2371 -12.6031 -14.5616 8.99899 -71.2371 8.99899 19.5912 GPRESSAVG: 41242500 30.7302 -10.0564 -71.2062 -13.2663 -14.2065 13.5431 -69.9723 8.02112 20.168 TIMING: 41242500 CPU: 662.54, 0.00907383/step Wall: 662.54, 0.00907383/step, 22.0734 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41242500 1886.7297 10400.0906 6787.1706 84.4473 -67648.7699 -858.5420 0.0000 0.0000 21979.2081 -27369.6656 310.5993 -49348.8737 -27200.5940 309.5954 11.4678 14.3078 310453.8840 11.9493 12.2306 PRESSURE: 41243000 69.1388 -323.288 -34.1383 -323.288 -206.118 -139.988 -34.1383 -139.988 21.6134 GPRESSURE: 41243000 55.0081 -221.525 -280.285 -327.356 -236.904 -259.473 -14.1805 -268.808 12.372 PRESSAVG: 41243000 37.9498 -47.0863 0.187524 -47.0863 -30.5694 32.9674 0.187524 32.9674 -7.45516 GPRESSAVG: 41243000 36.3787 -46.8176 -0.02894 -48.4597 -30.6774 31.164 -1.03615 35.5754 -7.27091 TIMING: 41243000 CPU: 667.082, 0.00908397/step Wall: 667.082, 0.00908397/step, 22.0968 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41243000 1857.2700 10382.2963 6905.6463 77.9658 -67649.3852 -759.6611 0.0000 0.0000 22024.9009 -27160.9671 311.2450 -49185.8680 -26995.6376 309.8947 -38.4553 -56.5080 310297.2031 -0.0249 -0.5232 PRESSURE: 41243500 -19.6071 -49.5773 165.55 -49.5773 -209.39 -126.877 165.55 -126.877 173.717 GPRESSURE: 41243500 -30.5089 -127.857 381.467 43.7589 -97.7097 26.6198 10.2594 -195.293 185.812 PRESSAVG: 41243500 -18.7124 -29.7604 0.8617 -29.7604 -22.436 -10.1999 0.8617 -10.1999 -1.31727 GPRESSAVG: 41243500 -18.6129 -30.6749 0.952211 -28.1345 -20.7525 -9.62014 1.01316 -12.3892 -2.4649 TIMING: 41243500 CPU: 671.638, 0.00911099/step Wall: 671.638, 0.00911099/step, 22.1612 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41243500 1885.9632 10312.1420 6886.9051 82.0422 -67617.0637 -684.3020 0.0000 0.0000 21953.1204 -27181.1929 310.2306 -49134.3133 -27011.6277 311.0749 -18.4265 19.1978 311410.1440 -14.1552 -13.9434 LDB: ============= START OF LOAD BALANCING ============== 675.411 LDB: ============== END OF LOAD BALANCING =============== 675.412 LDB: =============== DONE WITH MIGRATION ================ 675.413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 675.779 LDB: Largest compute 2506 load 0.034992 is 11.5% of average load 0.303686 LDB: Average compute 0.011367 is 3.7% of average load 0.303686 LDB: TIME 675.782 LOAD: AVG 0.303686 MAX 0.328034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 675.784 LOAD: AVG 0.303686 MAX 0.328034 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 675.786 LOAD: AVG 0.303686 MAX 0.321812 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 675.788 LDB: =============== DONE WITH MIGRATION ================ 675.791 Info: useSync: 1 useProxySync: 0 PRESSURE: 41244000 -788.815 76.8178 -24.6004 76.8178 -384.663 -10.1423 -24.6004 -10.1423 -627.345 GPRESSURE: 41244000 -712.888 207.119 76.8473 -32.5404 -483.554 93.2874 -13.2196 -31.2817 -601.345 PRESSAVG: 41244000 68.7831 33.7881 24.5764 33.7881 28.3367 -19.4805 24.5764 -19.4805 8.41696 GPRESSAVG: 41244000 67.9166 32.6218 23.2032 34.1568 29.6262 -20.542 22.6648 -19.3151 9.61958 TIMING: 41244000 CPU: 676.197, 0.00911755/step Wall: 676.197, 0.00911755/step, 22.1759 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41244000 1853.0391 10426.6633 6835.7839 83.5933 -67720.0118 -627.1690 0.0000 0.0000 21894.8206 -27253.2806 309.4068 -49148.1012 -27083.7524 311.1402 -600.2744 -599.2623 310948.0678 35.1789 35.7208 PRESSURE: 41244500 -68.0571 236.255 -123.964 236.255 384.23 61.546 -123.964 61.546 -172.513 GPRESSURE: 41244500 -79.6483 183.283 -113.762 259.485 348.059 178.835 -11.5402 32.0467 -156.345 PRESSAVG: 41244500 -12.0015 16.8178 -41.8539 16.8178 34.9341 43.4406 -41.8539 43.4406 -30.6774 GPRESSAVG: 41244500 -12.1843 18.0538 -43.0403 16.0981 34.334 44.1411 -41.2571 44.2756 -31.392 TIMING: 41244500 CPU: 680.733, 0.00907381/step Wall: 680.733, 0.00907381/step, 22.0683 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41244500 1923.9011 10357.4152 6774.0888 83.7386 -67723.1327 -694.2010 0.0000 0.0000 22037.3814 -27240.8088 311.4214 -49278.1901 -27067.1763 310.0989 47.8864 37.3551 309890.4583 -2.5816 -3.0808 WRITING COORDINATES TO DCD FILE AT STEP 41245000 WRITING COORDINATES TO RESTART FILE AT STEP 41245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41245000 132.067 -107.697 -333.95 -107.697 -38.393 -511.316 -333.95 -511.316 483.609 GPRESSURE: 41245000 -29.4737 5.51828 -224.14 40.3393 94.1521 -443.071 -320.776 -418.845 494.891 PRESSAVG: 41245000 -6.96291 63.4562 -76.5498 63.4562 38.2012 -22.3412 -76.5498 -22.3412 22.4384 GPRESSAVG: 41245000 -5.65073 62.6066 -74.8041 62.2052 38.1219 -20.9934 -75.9298 -19.7971 21.641 TIMING: 41245000 CPU: 685.28, 0.00909399/step Wall: 685.28, 0.00909399/step, 22.1161 hours remaining, 3587.804688 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: 41245000 1871.7359 10323.2295 6831.2092 75.8934 -67924.8057 -562.0529 0.0000 0.0000 22021.1052 -27363.6855 311.1914 -49384.7907 -27184.5976 308.7023 192.4278 186.5232 309856.5656 17.8923 18.0374 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41245000 LDB: ============= START OF LOAD BALANCING ============== 689.956 LDB: ============== END OF LOAD BALANCING =============== 689.956 LDB: =============== DONE WITH MIGRATION ================ 689.957 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 690.323 LDB: Largest compute 2520 load 0.037228 is 12.3% of average load 0.302351 LDB: Average compute 0.011370 is 3.8% of average load 0.302351 LDB: TIME 690.325 LOAD: AVG 0.302351 MAX 0.331364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 690.328 LOAD: AVG 0.302351 MAX 0.331364 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 690.332 LOAD: AVG 0.302351 MAX 0.320475 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 690.335 LDB: =============== DONE WITH MIGRATION ================ 690.336 Info: useSync: 1 useProxySync: 0 PRESSURE: 41245500 229.596 -442.865 -366.747 -442.865 104.291 126.769 -366.747 126.769 274.642 GPRESSURE: 41245500 266.592 -372.653 -364.93 -212.589 251.27 127.977 -524.916 162.06 138.514 PRESSAVG: 41245500 12.3815 13.09 -73.1704 13.09 12.4978 -36.5269 -73.1704 -36.5269 23.2055 GPRESSAVG: 41245500 10.7772 12.738 -74.7363 14.96 13.5611 -35.736 -74.035 -35.5541 23.5828 TIMING: 41245500 CPU: 689.846, 0.00913162/step Wall: 689.846, 0.00913162/step, 22.2063 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41245500 1842.2848 10306.9510 6840.7772 82.4830 -67781.2271 -678.0301 0.0000 0.0000 22209.8655 -27176.8958 313.8588 -49386.7612 -27009.2222 310.6541 202.8429 218.7923 311080.4248 16.0283 15.9737 PRESSURE: 41246000 -254.998 -636.323 -226.07 -636.323 -25.7152 165.057 -226.07 165.057 -69.0014 GPRESSURE: 41246000 -79.9847 -699.722 -209.853 -455.865 -60.1494 39.7242 -54.3119 196.444 -150.791 PRESSAVG: 41246000 -25.3497 1.6378 -9.07074 1.6378 -10.4382 -84.0038 -9.07074 -84.0038 -12.7959 GPRESSAVG: 41246000 -25.2938 3.00396 -8.30443 1.63804 -12.9605 -85.5493 -9.46758 -83.9844 -13.312 TIMING: 41246000 CPU: 694.426, 0.00915994/step Wall: 694.426, 0.00915994/step, 22.2739 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41246000 1900.7493 10470.0520 6856.2897 82.4232 -67760.7221 -710.2468 0.0000 0.0000 22038.7998 -27122.6549 311.4414 -49161.4547 -26954.4554 311.0774 -116.5714 -96.9750 309852.7333 -16.1946 -17.1888 PRESSURE: 41246500 -676.187 865.966 11.9204 865.966 -176.069 -172.32 11.9204 -172.32 -705.03 GPRESSURE: 41246500 -685.434 465.509 119.284 540.038 -198.944 -354.954 112.011 -217.012 -632.838 PRESSAVG: 41246500 -17.017 36.3195 -34.2183 36.3195 25.2248 1.56982 -34.2183 1.56982 -27.3402 GPRESSAVG: 41246500 -17.8575 34.2932 -33.1027 36.7952 24.9322 -0.0990127 -33.8998 1.6988 -26.4956 TIMING: 41246500 CPU: 699.004, 0.00915548/step Wall: 699.004, 0.00915548/step, 22.2618 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41246500 1859.9418 10388.8485 6866.3327 92.2367 -67634.5502 -722.2734 0.0000 0.0000 21880.7769 -27268.6869 309.2083 -49149.4639 -27099.2151 311.1198 -519.0953 -505.7387 311763.3096 -6.3775 -6.4736 LDB: ============= START OF LOAD BALANCING ============== 704.618 LDB: ============== END OF LOAD BALANCING =============== 704.618 LDB: =============== DONE WITH MIGRATION ================ 704.619 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 704.983 LDB: Largest compute 2599 load 0.037446 is 12.4% of average load 0.302529 LDB: Average compute 0.011343 is 3.7% of average load 0.302529 LDB: TIME 704.985 LOAD: AVG 0.302529 MAX 0.345678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 704.988 LOAD: AVG 0.302529 MAX 0.345678 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 704.994 LOAD: AVG 0.302529 MAX 0.320568 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 704.996 LDB: =============== DONE WITH MIGRATION ================ 704.999 Info: useSync: 1 useProxySync: 0 PRESSURE: 41247000 103.809 82.4756 245.318 82.4756 93.2994 -71.8574 245.318 -71.8574 -86.9589 GPRESSURE: 41247000 -12.5156 -134.033 169.973 109.909 169.38 -158.671 -68.265 -236.606 -29.9371 PRESSAVG: 41247000 -12.1251 70.7517 12.7276 70.7517 1.60517 -37.2688 12.7276 -37.2688 5.22461 GPRESSAVG: 41247000 -10.8903 70.9031 12.0694 71.4679 -0.0946132 -37.3287 13.6105 -35.0398 6.06006 TIMING: 41247000 CPU: 703.598, 0.00918737/step Wall: 703.598, 0.00918737/step, 22.3381 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41247000 1897.7015 10291.6155 6870.0652 82.7990 -67976.9933 -481.9967 0.0000 0.0000 22029.1539 -27287.6549 311.3051 -49316.8088 -27111.6774 310.3440 36.7164 42.3090 309974.1886 -1.7651 -1.6416 PRESSURE: 41247500 -733.594 -282.846 -72.2461 -282.846 55.3195 -420.927 -72.2461 -420.927 -270.347 GPRESSURE: 41247500 -656.491 -232.826 -120.083 -271.496 -50.0201 -223.662 142.069 -443.204 -169.173 PRESSAVG: 41247500 -13.8266 -36.7163 25.7232 -36.7163 -29.2062 -71.0976 25.7232 -71.0976 -12.3699 GPRESSAVG: 41247500 -14.4613 -37.216 26.3093 -37.1753 -26.1051 -70.6098 24.743 -71.2879 -13.527 TIMING: 41247500 CPU: 708.148, 0.00910104/step Wall: 708.148, 0.00910104/step, 22.1269 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41247500 1863.0404 10399.8532 6838.7165 89.0470 -67825.0645 -724.0032 0.0000 0.0000 22011.5404 -27346.8701 311.0562 -49358.4105 -27171.6157 309.4354 -316.2071 -291.8946 309408.6566 -18.4676 -18.0311 PRESSURE: 41248000 -520.592 131.974 -25.314 131.974 406.775 -188.043 -25.314 -188.043 -28.2273 GPRESSURE: 41248000 -571.202 129.373 -120.112 98.7735 404.226 -147.195 -167.669 -321.136 77.0911 PRESSAVG: 41248000 27.0639 48.9858 24.7245 48.9858 -11.4593 43.2049 24.7245 43.2049 -11.6432 GPRESSAVG: 41248000 25.6151 50.3771 24.6873 47.5708 -10.2634 44.7366 24.0225 42.6628 -11.473 TIMING: 41248000 CPU: 712.694, 0.0090907/step Wall: 712.694, 0.0090907/step, 22.1005 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41248000 1855.8483 10458.5069 6837.0384 87.5345 -67725.2548 -666.0838 0.0000 0.0000 22017.9239 -27134.4866 311.1464 -49152.4106 -26966.6811 310.8388 -47.3482 -29.9616 310401.3119 1.3205 1.2929 PRESSURE: 41248500 583.374 121.365 157.517 121.365 176.239 25.7946 157.517 25.7946 601.469 GPRESSURE: 41248500 500.423 -83.7789 75.8208 187.664 306.018 54.2565 192.915 92.436 593.227 PRESSAVG: 41248500 54.7369 13.4586 -29.2257 13.4586 -35.5827 -70.9474 -29.2257 -70.9474 -15.8978 GPRESSAVG: 41248500 54.611 15.4791 -29.4189 14.8403 -34.9032 -70.4468 -29.179 -70.5581 -15.1388 TIMING: 41248500 CPU: 717.259, 0.00913058/step Wall: 717.259, 0.00913058/step, 22.1962 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41248500 1791.6924 10434.6632 6860.3771 67.9911 -67913.1353 -612.5287 0.0000 0.0000 21851.4708 -27519.4693 308.7942 -49370.9401 -27348.3163 310.3887 453.6941 466.5556 309969.8154 1.0855 1.5230 LDB: ============= START OF LOAD BALANCING ============== 719.21 LDB: ============== END OF LOAD BALANCING =============== 719.21 LDB: =============== DONE WITH MIGRATION ================ 719.211 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 719.574 LDB: Largest compute 104 load 0.040359 is 13.3% of average load 0.302424 LDB: Average compute 0.011411 is 3.8% of average load 0.302424 LDB: TIME 719.576 LOAD: AVG 0.302424 MAX 0.335582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 719.579 LOAD: AVG 0.302424 MAX 0.335582 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 719.581 LOAD: AVG 0.302424 MAX 0.319965 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 719.584 LDB: =============== DONE WITH MIGRATION ================ 719.587 Info: useSync: 1 useProxySync: 0 PRESSURE: 41249000 165.187 7.13354 187.766 7.13354 246.185 -161.167 187.766 -161.167 481.343 GPRESSURE: 41249000 251.408 139.664 191.961 -109.538 278.672 -73.9073 35.8587 -373.523 382.301 PRESSAVG: 41249000 45.3868 59.2369 43.4921 59.2369 -34.3506 18.3737 43.4921 18.3737 9.03228 GPRESSAVG: 41249000 43.8294 61.7411 42.7063 57.3662 -34.0796 19.7262 41.1724 18.1279 6.7782 TIMING: 41249000 CPU: 721.865, 0.00921248/step Wall: 721.865, 0.00921248/step, 22.394 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41249000 1843.4583 10403.5934 6856.0329 75.4605 -67716.3475 -594.3927 0.0000 0.0000 21819.5675 -27312.6276 308.3433 -49132.1950 -27139.5999 310.3271 297.5718 304.1270 311108.8926 6.6895 5.5093 PRESSURE: 41249500 445.716 -49.8361 -241.938 -49.8361 144.428 219.209 -241.938 219.209 282.305 GPRESSURE: 41249500 544.328 48.1289 -232.279 -230.722 252.524 234.022 -140.399 219.832 218.766 PRESSAVG: 41249500 -23.3369 -34.9418 -55.6605 -34.9418 52.0693 12.7712 -55.6605 12.7712 -9.68045 GPRESSAVG: 41249500 -21.9159 -36.361 -55.4377 -35.3753 51.5279 11.4183 -54.0026 13.1597 -7.56974 TIMING: 41249500 CPU: 726.441, 0.00915186/step Wall: 726.441, 0.00915186/step, 22.2454 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41249500 1859.5074 10263.4184 6839.9100 89.7093 -67779.2527 -584.3219 0.0000 0.0000 21981.8413 -27329.1882 310.6365 -49311.0295 -27162.1072 310.1341 290.8163 338.5395 310898.4936 6.3507 7.3474 WRITING COORDINATES TO DCD FILE AT STEP 41250000 WRITING COORDINATES TO RESTART FILE AT STEP 41250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41250000 -288.295 -57.669 221.046 -57.669 550.475 34.3085 221.046 34.3085 192.206 GPRESSURE: 41250000 -216.448 -159.438 177.796 53.6117 595.854 -16.0381 257.693 -74.5254 182.447 PRESSAVG: 41250000 45.3775 79.1209 29.8793 79.1209 0.0323866 14.7357 29.8793 14.7357 9.77969 GPRESSAVG: 41250000 45.6154 80.4167 29.6317 78.8624 -1.28422 15.1106 30.6817 17.6621 9.05866 TIMING: 41250000 CPU: 731.021, 0.00916049/step Wall: 731.021, 0.00916049/step, 22.2651 hours remaining, 3587.804688 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: 41250000 1901.9117 10283.0161 6888.9099 87.6189 -67686.6133 -538.9477 0.0000 0.0000 22245.2377 -26818.8666 314.3587 -49064.1043 -26649.0226 309.8650 151.4619 187.2843 310947.6170 18.3965 17.7966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41250000 LDB: ============= START OF LOAD BALANCING ============== 733.9 LDB: ============== END OF LOAD BALANCING =============== 733.9 LDB: =============== DONE WITH MIGRATION ================ 733.901 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 734.269 LDB: Largest compute 104 load 0.036897 is 12.2% of average load 0.302300 LDB: Average compute 0.011349 is 3.8% of average load 0.302300 LDB: TIME 734.272 LOAD: AVG 0.3023 MAX 0.325362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 734.275 LOAD: AVG 0.3023 MAX 0.325362 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 734.278 LOAD: AVG 0.3023 MAX 0.32004 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 734.28 LDB: =============== DONE WITH MIGRATION ================ 734.283 Info: useSync: 1 useProxySync: 0 PRESSURE: 41250500 249.726 192.756 -61.1364 192.756 21.2849 266.396 -61.1364 266.396 453.338 GPRESSURE: 41250500 278.634 137.042 30.4867 304.768 7.33616 178.311 32.5689 229.054 490.922 PRESSAVG: 41250500 16.047 94.4671 -12.1879 94.4671 -1.27731 23.556 -12.1879 23.556 -3.25302 GPRESSAVG: 41250500 16.8173 96.1891 -12.4329 91.9677 -2.01831 23.0998 -11.3516 24.3796 -3.82344 TIMING: 41250500 CPU: 735.598, 0.00915402/step Wall: 735.598, 0.00915402/step, 22.2481 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41250500 1860.1799 10406.2071 6874.8197 88.1344 -67458.1887 -694.0523 0.0000 0.0000 21903.0671 -27019.8328 309.5233 -48922.8999 -26849.0073 311.7981 241.4496 258.9640 310824.6850 3.8389 3.6585 PRESSURE: 41251000 -465.458 -271.537 43.692 -271.537 -173.655 38.0861 43.692 38.0861 30.6791 GPRESSURE: 41251000 -379.283 -365.892 153.808 -217.495 -113.39 187.651 168.745 -93.7394 -44.5435 PRESSAVG: 41251000 -17.1308 41.1383 -20.3539 41.1383 -8.87749 -23.7565 -20.3539 -23.7565 -4.46998 GPRESSAVG: 41251000 -18.045 40.8886 -19.6684 42.6376 -7.72921 -23.3617 -18.5584 -25.1316 -4.04602 TIMING: 41251000 CPU: 740.141, 0.00908521/step Wall: 740.141, 0.00908521/step, 22.0796 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41251000 1855.6224 10325.9810 6872.1037 83.0937 -67593.8399 -769.5541 0.0000 0.0000 22168.8821 -27057.7110 313.2797 -49226.5931 -26878.3654 311.7099 -202.8112 -179.0720 310802.9001 -10.1594 -9.9401 PRESSURE: 41251500 -211.453 409.121 -157.511 409.121 570.51 -77.1089 -157.511 -77.1089 325.612 GPRESSURE: 41251500 -49.2182 500.858 -112.451 441.652 561.592 21.3426 -115.133 -97.4477 245.905 PRESSAVG: 41251500 15.0015 -15.7633 -32.6298 -15.7633 13.8988 37.8364 -32.6298 37.8364 -19.1657 GPRESSAVG: 41251500 16.1654 -14.1326 -31.8021 -16.3653 11.3177 37.5712 -34.8421 35.5224 -19.5334 TIMING: 41251500 CPU: 744.687, 0.00909272/step Wall: 744.687, 0.00909272/step, 22.0966 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41251500 1825.3841 10393.2227 6836.7535 88.4177 -67586.3294 -671.7601 0.0000 0.0000 22091.5962 -27022.7153 312.1875 -49114.3115 -26847.2057 311.0847 228.2228 252.7596 311391.2742 3.2449 2.6499 LDB: ============= START OF LOAD BALANCING ============== 748.446 LDB: ============== END OF LOAD BALANCING =============== 748.446 LDB: =============== DONE WITH MIGRATION ================ 748.447 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 748.808 LDB: Largest compute 104 load 0.037928 is 12.6% of average load 0.301193 LDB: Average compute 0.011343 is 3.8% of average load 0.301193 LDB: TIME 748.811 LOAD: AVG 0.301193 MAX 0.326904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 748.813 LOAD: AVG 0.301193 MAX 0.326904 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 748.815 LOAD: AVG 0.301193 MAX 0.319163 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 748.818 LDB: =============== DONE WITH MIGRATION ================ 748.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 41252000 -45.5277 449.479 91.4381 449.479 60.087 -326.229 91.4381 -326.229 -1155.51 GPRESSURE: 41252000 -92.0866 335.329 -115.504 557.676 2.374 -415.26 8.3429 -392.097 -1018.01 PRESSAVG: 41252000 40.8795 -4.48874 -33.4692 -4.48874 -33.2926 -3.85645 -33.4692 -3.85645 16.8808 GPRESSAVG: 41252000 41.6332 -7.0344 -33.4996 -3.91496 -33.8747 -4.00244 -31.632 -2.06026 15.787 TIMING: 41252000 CPU: 749.237, 0.00909962/step Wall: 749.237, 0.00909962/step, 22.1121 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41252000 1896.4440 10360.0069 6878.0965 91.4674 -67377.8269 -793.2909 0.0000 0.0000 22058.5454 -26886.5575 311.7204 -48945.1029 -26710.0912 311.8110 -380.3157 -369.2409 310550.1826 8.1559 7.8485 PRESSURE: 41252500 193.799 253.803 -139.314 253.803 550.726 353.67 -139.314 353.67 673.429 GPRESSURE: 41252500 198.82 247.576 -239.947 300.186 750.77 314.477 -169.333 360.773 548.711 PRESSAVG: 41252500 7.81045 41.2177 -14.1612 41.2177 3.61362 15.4137 -14.1612 15.4137 24.374 GPRESSAVG: 41252500 7.2598 39.9988 -13.4806 40.2727 5.65527 15.04 -14.95 16.8112 24.3701 TIMING: 41252500 CPU: 753.785, 0.00909668/step Wall: 753.785, 0.00909668/step, 22.1037 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41252500 1889.4615 10347.6858 6791.7549 83.2800 -67751.4780 -469.8837 0.0000 0.0000 21902.4926 -27206.6870 309.5152 -49109.1796 -27025.3237 312.2631 472.6516 499.4339 311268.1671 11.9327 12.4284 PRESSURE: 41253000 373.747 188.816 -59.1964 188.816 11.5142 -138.015 -59.1964 -138.015 -194.357 GPRESSURE: 41253000 347.436 153.425 -90.628 233.372 28.5789 -57.2983 131.749 -118.955 -123.896 PRESSAVG: 41253000 -18.1503 31.2504 1.5755 31.2504 -12.5596 59.105 1.5755 59.105 4.64167 GPRESSAVG: 41253000 -17.801 32.4329 1.33926 31.3805 -13.8181 59.6348 0.245247 58.7564 5.46329 TIMING: 41253000 CPU: 758.332, 0.00909303/step Wall: 758.332, 0.00909303/step, 22.0935 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41253000 1818.8003 10224.3353 6840.4581 67.8537 -67458.4344 -788.3501 0.0000 0.0000 21710.5168 -27584.8203 306.8023 -49295.3371 -27414.1146 309.3247 63.6349 84.0396 311733.9935 -8.6894 -8.7186 LDB: ============= START OF LOAD BALANCING ============== 762.988 LDB: ============== END OF LOAD BALANCING =============== 762.988 LDB: =============== DONE WITH MIGRATION ================ 762.989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 763.354 LDB: Largest compute 143 load 0.037894 is 12.5% of average load 0.302679 LDB: Average compute 0.011335 is 3.7% of average load 0.302679 LDB: TIME 763.356 LOAD: AVG 0.302679 MAX 0.33249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 763.359 LOAD: AVG 0.302679 MAX 0.33249 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 763.364 LOAD: AVG 0.302679 MAX 0.320739 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 763.367 LDB: =============== DONE WITH MIGRATION ================ 763.368 Info: useSync: 1 useProxySync: 0 PRESSURE: 41253500 -516.047 154.123 295.27 154.123 -12.6181 -217.401 295.27 -217.401 18.017 GPRESSURE: 41253500 -366.75 300.404 343.946 182.134 182.649 -254.614 191.706 -121.477 -267.311 PRESSAVG: 41253500 10.6747 27.9807 -31.7702 27.9807 14.7953 12.5552 -31.7702 12.5552 -30.0038 GPRESSAVG: 41253500 9.10766 27.8212 -29.4847 27.7576 15.9739 12.5739 -32.4502 12.1495 -30.201 TIMING: 41253500 CPU: 762.869, 0.00907397/step Wall: 762.869, 0.00907398/step, 22.046 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41253500 1907.6127 10331.6497 6829.5834 86.1708 -67866.0898 -782.2857 0.0000 0.0000 21786.2953 -27707.0637 307.8731 -49493.3589 -27536.5530 308.4923 -170.2162 -150.4707 311299.4107 -1.5113 -1.7065 PRESSURE: 41254000 322.269 -369.315 23.1158 -369.315 164.059 -171.892 23.1158 -171.892 230.756 GPRESSURE: 41254000 433.191 -323.276 76.8702 -250.318 116.548 -135.176 -54.9263 -36.0253 242.576 PRESSAVG: 41254000 11.2403 37.3623 -8.62538 37.3623 10.757 -23.759 -8.62538 -23.759 3.15616 GPRESSAVG: 41254000 12.0844 37.8914 -8.83381 37.6036 10.9658 -23.8425 -7.43359 -22.2922 3.00369 TIMING: 41254000 CPU: 767.431, 0.00912475/step Wall: 767.431, 0.00912475/step, 22.1681 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41254000 1858.7750 10517.7011 6868.7780 79.5063 -67581.3806 -742.9689 0.0000 0.0000 21963.5990 -27035.9901 310.3787 -48999.5891 -26865.0833 308.9325 239.0281 264.1052 311260.3429 8.3845 8.6846 PRESSURE: 41254500 -279.852 -107.7 156.519 -107.7 88.7001 58.6246 156.519 58.6246 14.7959 GPRESSURE: 41254500 14.1516 -59.9185 190.713 -369.185 7.45836 60.6161 79.1423 201.812 -151.897 PRESSAVG: 41254500 -77.4844 17.6683 -34.456 17.6683 43.8454 -31.009 -34.456 -31.009 7.22749 GPRESSAVG: 41254500 -78.5803 16.7594 -35.2909 17.8093 42.2426 -30.3058 -33.9614 -31.5397 8.20218 TIMING: 41254500 CPU: 771.943, 0.0090245/step Wall: 771.943, 0.0090245/step, 21.9233 hours remaining, 3587.804688 MB of memory in use. ENERGY: 41254500 1906.2117 10359.6753 6857.0914 79.3559 -67634.5100 -654.9878 0.0000 0.0000 22278.2206 -26808.9429 314.8248 -49087.1635 -26630.1157 311.4209 -58.7855 -43.4291 310861.7254 -8.8038 -9.3785 LDB: ============= START OF LOAD BALANCING ============== 777.526 LDB: ============== END OF LOAD BALANCING =============== 777.526 LDB: =============== DONE WITH MIGRATION ================ 777.527 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 777.886 LDB: Largest compute 2511 load 0.037459 is 12.4% of average load 0.301371 LDB: Average compute 0.011310 is 3.8% of average load 0.301371 LDB: TIME 777.889 LOAD: AVG 0.301371 MAX 0.327873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3587.8 MB LDB: TIME 777.892 LOAD: AVG 0.301371 MAX 0.327873 PROXIES: TOTAL 1136 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: TIME 777.893 LOAD: AVG 0.301371 MAX 0.31931 PROXIES: TOTAL 1135 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3587.8 MB LDB: ============== END OF LOAD BALANCING =============== 777.896 LDB: =============== DONE WITH MIGRATION ================ 777.898 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41255000 WRITING COORDINATES TO RESTART FILE AT STEP 41255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41255000 -153.423 -100.195 286.806 -100.195 278.074 -2.00343 286.806 -2.00343 -332.753 GPRESSURE: 41255000 -188.047 -179.972 309.635 -227.917 290.563 -5.40782 -69.2925 100.588 -309.128 PRESSAVG: 41255000 -56.9012 -8.19545 -27.4542 -8.19545 -1.20639 29.8978 -27.4542 29.8978 -24.4406 GPRESSAVG: 41255000 -56.8558 -9.22887 -27.2682 -8.66612 1.62 29.3645 -26.4716 32.0521 -24.5882 TIMING: 41255000 CPU: 776.508, 0.00912889/step Wall: 776.508, 0.00912889/step, 22.1756 hours remaining, 3593.804688 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: 41255000 1846.6497 10401.5950 6843.1682 80.8423 -67394.3711 -726.9187 0.0000 0.0000 22237.9509 -26711.0838 314.2557 -48949.0347 -26532.4783 312.1093 -69.3675 -68.8708 312130.8104 -27.5161 -26.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41255000 PRESSURE: 41255500 400.791 -151.636 -20.1074 -151.636 39.4497 75.0753 -20.1074 75.0753 -626.941 GPRESSURE: 41255500 336.984 -193.443 -102.509 -136.552 133.503 213.038 91.1236 223.78 -549.49 PRESSAVG: 41255500 -43.8871 7.35026 -36.6351 7.35026 56.1001 -36.1024 -36.6351 -36.1024 -7.21351 GPRESSAVG: 41255500 -42.7122 7.17596 -37.1208 7.34082 56.6754 -36.1293 -36.534 -35.0205 -6.52351 TIMING: 41255500 CPU: 781.041, 0.0090666/step Wall: 781.041, 0.0090666/step, 22.023 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41255500 1915.9958 10191.6231 6797.8091 93.2657 -67761.9318 -555.0402 0.0000 0.0000 21881.2383 -27437.0400 309.2148 -49318.2783 -27258.8855 310.7043 -62.2334 -26.3345 311573.8430 1.6665 2.4799 PRESSURE: 41256000 100.211 -143.872 -31.0415 -143.872 349.514 -129.611 -31.0415 -129.611 -846.626 GPRESSURE: 41256000 233.764 -16.6109 127.856 96.2911 149.57 -152.77 65.9526 106.538 -752.503 PRESSAVG: 41256000 -6.85512 12.5465 12.5699 12.5465 7.61564 -40.3542 12.5699 -40.3542 -2.32376 GPRESSAVG: 41256000 -5.65245 11.8414 13.3265 13.9497 7.91162 -39.5343 10.8379 -40.0442 -2.55547 TIMING: 41256000 CPU: 785.563, 0.00904403/step Wall: 785.563, 0.00904403/step, 21.9669 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41256000 1919.1962 10400.9019 6789.8384 76.1827 -67947.9551 -421.6870 0.0000 0.0000 21953.7304 -27229.7926 310.2393 -49183.5230 -27061.3458 308.9660 -132.3002 -123.0565 311785.9582 -0.5211 -0.0988 PRESSURE: 41256500 -1001.59 -239.758 240.376 -239.758 116.313 163.991 240.376 163.991 27.0138 GPRESSURE: 41256500 -893.215 137.165 370.951 -140.303 47.3008 83.5359 83.583 123.372 33.0341 PRESSAVG: 41256500 -41.6655 45.1566 -1.82145 45.1566 1.26741 -37.679 -1.82145 -37.679 3.85359 GPRESSAVG: 41256500 -40.032 46.472 -2.33954 44.2891 0.909652 -34.8554 -2.1696 -36.9086 3.01467 TIMING: 41256500 CPU: 790.093, 0.00906026/step Wall: 790.093, 0.00906026/step, 22.0051 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41256500 1831.9893 10289.1666 6796.1441 94.9262 -67440.2184 -668.1759 0.0000 0.0000 21910.7471 -27185.4210 309.6318 -49096.1680 -27011.4829 310.3096 -286.0867 -270.9601 312607.7919 -12.1815 -12.0359 LDB: ============= START OF LOAD BALANCING ============== 792.045 LDB: ============== END OF LOAD BALANCING =============== 792.045 LDB: =============== DONE WITH MIGRATION ================ 792.047 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 792.41 LDB: Largest compute 2941 load 0.036669 is 12.2% of average load 0.301797 LDB: Average compute 0.011326 is 3.8% of average load 0.301797 LDB: TIME 792.412 LOAD: AVG 0.301797 MAX 0.328535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 792.415 LOAD: AVG 0.301797 MAX 0.328535 PROXIES: TOTAL 1135 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 792.419 LOAD: AVG 0.301797 MAX 0.319864 PROXIES: TOTAL 1135 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 792.421 LDB: =============== DONE WITH MIGRATION ================ 792.424 Info: useSync: 1 useProxySync: 0 PRESSURE: 41257000 175.148 220.745 -38.2946 220.745 -67.0277 -25.4437 -38.2946 -25.4437 103.944 GPRESSURE: 41257000 279.162 234.722 135.275 218.748 -169.804 -157.514 -175.758 -81.7154 243.947 PRESSAVG: 41257000 -6.18823 22.5522 -37.5209 22.5522 -26.9289 -14.8165 -37.5209 -14.8165 -20.5021 GPRESSAVG: 41257000 -7.22252 22.3267 -38.7947 21.8901 -28.1335 -14.773 -39.5559 -16.1376 -19.9095 TIMING: 41257000 CPU: 794.614, 0.00904093/step Wall: 794.614, 0.00904092/step, 21.9569 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41257000 1909.4483 10382.7369 6837.4010 96.2457 -67482.1615 -658.7935 0.0000 0.0000 21643.2034 -27271.9197 305.8510 -48915.1231 -27113.6627 309.4918 70.6879 117.7685 311539.3110 -17.8731 -18.4219 PRESSURE: 41257500 309.437 376.321 -327.125 376.321 685.454 219.015 -327.125 219.015 453.847 GPRESSURE: 41257500 454.373 412.153 -258.194 298.87 536.497 176.962 -380.696 21.5436 485.213 PRESSAVG: 41257500 -40.952 67.1734 -14.7242 67.1734 41.9297 -4.93865 -14.7242 -4.93865 17.1568 GPRESSAVG: 41257500 -40.6749 65.0761 -15.8717 67.3948 39.3349 -3.42638 -14.6769 -3.61569 17.5149 TIMING: 41257500 CPU: 799.153, 0.00907888/step Wall: 799.153, 0.00907889/step, 22.0478 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41257500 1802.6248 10352.6386 6854.9285 85.8150 -67311.0683 -817.2630 0.0000 0.0000 21882.9944 -27149.3300 309.2396 -49032.3244 -26980.1541 310.9595 482.9127 492.0278 311160.3430 6.0448 5.3916 PRESSURE: 41258000 -771.998 87.1074 -126.383 87.1074 -310.596 -175.12 -126.383 -175.12 422.615 GPRESSURE: 41258000 -569.679 -2.81538 -129.719 223.32 -396.754 136.074 -130.775 -149.342 334.044 PRESSAVG: 41258000 2.7836 5.112 -45.1969 5.112 29.4912 -80.46 -45.1969 -80.46 12.7711 GPRESSAVG: 41258000 2.22845 4.01071 -45.1064 5.58598 31.495 -82.3776 -48.1693 -80.7902 12.3296 TIMING: 41258000 CPU: 803.684, 0.0090613/step Wall: 803.684, 0.0090613/step, 22.0039 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41258000 1896.2586 10222.6036 6922.3232 87.0504 -67460.5980 -919.5969 0.0000 0.0000 21792.2029 -27459.7562 307.9566 -49251.9591 -27285.9514 310.5460 -219.9930 -210.7961 309349.4528 15.0153 15.3510 LDB: ============= START OF LOAD BALANCING ============== 806.54 LDB: ============== END OF LOAD BALANCING =============== 806.541 LDB: =============== DONE WITH MIGRATION ================ 806.542 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 806.902 LDB: Largest compute 2506 load 0.036410 is 12.0% of average load 0.302804 LDB: Average compute 0.011382 is 3.8% of average load 0.302804 LDB: TIME 806.905 LOAD: AVG 0.302804 MAX 0.337714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 806.907 LOAD: AVG 0.302804 MAX 0.337714 PROXIES: TOTAL 1135 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 806.909 LOAD: AVG 0.302804 MAX 0.320925 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 806.912 LDB: =============== DONE WITH MIGRATION ================ 806.915 Info: useSync: 1 useProxySync: 0 PRESSURE: 41258500 537.82 417.438 -209.177 417.438 -43.3921 247.992 -209.177 247.992 374.184 GPRESSURE: 41258500 601.579 314.173 -293.213 394.334 -42.4243 185.163 -63.1021 373.592 383.557 PRESSAVG: 41258500 17.5145 45.0963 -17.5019 45.0963 -17.8453 34.268 -17.5019 34.268 -13.7229 GPRESSAVG: 41258500 17.7305 47.5242 -17.6957 43.4953 -17.7835 33.0994 -16.6837 33.6847 -13.7599 TIMING: 41258500 CPU: 808.26, 0.00915223/step Wall: 808.26, 0.00915223/step, 22.2234 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41258500 1801.9016 10335.8091 6801.2403 87.9056 -67571.4262 -735.7874 0.0000 0.0000 21965.2495 -27315.1076 310.4020 -49280.3571 -27145.6040 308.3111 289.5372 314.2372 311053.0230 -4.6846 -4.6043 PRESSURE: 41259000 104.343 -104.023 -75.0791 -104.023 -64.4946 82.0196 -75.0791 82.0196 -375.52 GPRESSURE: 41259000 102.51 87.4369 -223.104 -155.498 -144.571 14.269 31.9487 17.1488 -234.402 PRESSAVG: 41259000 -5.99013 46.8199 -35.6015 46.8199 63.1938 -6.9646 -35.6015 -6.9646 2.67851 GPRESSAVG: 41259000 -5.82244 47.0107 -35.3441 47.5924 62.1154 -8.54674 -36.2342 -10.4654 1.05008 TIMING: 41259000 CPU: 812.856, 0.00919163/step Wall: 812.856, 0.00919163/step, 22.3178 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41259000 1804.7777 10305.2240 6882.0005 82.6663 -67519.1620 -711.7214 0.0000 0.0000 21828.2658 -27327.9491 308.4662 -49156.2149 -27161.2000 308.3693 -111.8905 -92.1543 311593.4545 19.9607 19.1144 PRESSURE: 41259500 -15.2375 -146.818 151.563 -146.818 -5.64895 -425.122 151.563 -425.122 330.923 GPRESSURE: 41259500 38.526 -87.0843 107.12 -159.253 137.887 -428.484 249.84 -358.339 213.931 PRESSAVG: 41259500 1.68722 34.9406 -49.3941 34.9406 -19.6254 -20.6932 -49.3941 -20.6932 8.6294 GPRESSAVG: 41259500 2.28103 33.2199 -48.9703 33.0027 -19.5448 -21.4214 -50.7235 -20.4695 7.86132 TIMING: 41259500 CPU: 817.477, 0.00924181/step Wall: 817.477, 0.00924182/step, 22.4384 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41259500 1875.0493 10413.8548 6884.2927 85.8420 -67432.4409 -827.2647 0.0000 0.0000 21886.0757 -27114.5912 309.2832 -49000.6669 -26946.3659 309.6247 103.3456 130.1147 310654.7164 -3.1029 -3.1341 LDB: ============= START OF LOAD BALANCING ============== 821.245 LDB: ============== END OF LOAD BALANCING =============== 821.245 LDB: =============== DONE WITH MIGRATION ================ 821.247 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 821.613 LDB: Largest compute 280 load 0.038054 is 12.6% of average load 0.301665 LDB: Average compute 0.011324 is 3.8% of average load 0.301665 LDB: TIME 821.616 LOAD: AVG 0.301665 MAX 0.327926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 821.619 LOAD: AVG 0.301665 MAX 0.327926 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 821.623 LOAD: AVG 0.301665 MAX 0.319423 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 821.625 LDB: =============== DONE WITH MIGRATION ================ 821.627 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41260000 WRITING COORDINATES TO RESTART FILE AT STEP 41260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41260000 -413.713 110.046 6.08301 110.046 -434.176 364.26 6.08301 364.26 -379.846 GPRESSURE: 41260000 -344.251 135.259 -61.7146 226.111 -527.113 356.729 -42.205 281.72 -332.983 PRESSAVG: 41260000 -6.54049 -0.761652 0.847403 -0.761652 27.027 -13.2209 0.847403 -13.2209 19.5723 GPRESSAVG: 41260000 -6.92449 -0.162377 2.09466 -0.355363 27.4242 -11.8736 0.39884 -14.7851 19.1723 TIMING: 41260000 CPU: 822.035, 0.00911701/step Wall: 822.035, 0.00911701/step, 22.1341 hours remaining, 3593.804688 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: 41260000 1895.9672 10282.1468 6876.7334 86.2425 -67323.9858 -895.1885 0.0000 0.0000 21904.6068 -27173.4776 309.5451 -49078.0844 -26990.2821 309.6224 -409.2447 -401.4488 310889.5611 13.3529 13.2240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41260000 PRESSURE: 41260500 -134.852 -70.7331 -74.6805 -70.7331 399.91 -4.29369 -74.6805 -4.29369 272.066 GPRESSURE: 41260500 -178.537 -129.051 -79.6791 -57.1565 464.081 6.61084 9.28325 302.613 286.072 PRESSAVG: 41260500 -50.7249 21.3391 52.5762 21.3391 51.4236 17.214 52.5762 17.214 20.8867 GPRESSAVG: 41260500 -52.0009 18.3399 50.5165 20.4611 51.206 16.5509 53.2957 17.528 21.3346 TIMING: 41260500 CPU: 826.588, 0.00910623/step Wall: 826.588, 0.00910623/step, 22.1066 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41260500 1852.6086 10316.6448 6871.1258 69.3112 -67680.3479 -577.1087 0.0000 0.0000 21894.6717 -27253.0947 309.4047 -49147.7664 -27079.1638 310.1630 179.0412 190.5385 310361.6810 7.1951 6.8465 PRESSURE: 41261000 71.984 -249.914 -116.339 -249.914 -33.6318 -282.733 -116.339 -282.733 133.449 GPRESSURE: 41261000 141.011 -176.034 36.2495 -99.6439 -12.3733 -297.902 -117.943 -198.371 69.1436 PRESSAVG: 41261000 -72.2041 -77.5871 -14.309 -77.5871 20.6992 70.4658 -14.309 70.4658 -13.791 GPRESSAVG: 41261000 -70.8932 -75.236 -13.0108 -76.7864 21.7183 71.618 -15.2298 68.846 -14.6791 TIMING: 41261000 CPU: 831.112, 0.00904696/step Wall: 831.112, 0.00904696/step, 21.9615 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41261000 1912.8387 10443.4718 6915.3988 90.6182 -68183.2176 -330.4364 0.0000 0.0000 21990.7124 -27160.6141 310.7619 -49151.3265 -26997.0292 310.3243 57.2672 65.9272 310497.9412 -21.7653 -21.2847 LDB: ============= START OF LOAD BALANCING ============== 835.781 LDB: ============== END OF LOAD BALANCING =============== 835.781 LDB: =============== DONE WITH MIGRATION ================ 835.783 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 836.15 LDB: Largest compute 280 load 0.038761 is 12.8% of average load 0.302332 LDB: Average compute 0.011341 is 3.8% of average load 0.302332 LDB: TIME 836.153 LOAD: AVG 0.302332 MAX 0.324908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 836.156 LOAD: AVG 0.302332 MAX 0.324908 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 836.157 LOAD: AVG 0.302332 MAX 0.320229 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 836.16 LDB: =============== DONE WITH MIGRATION ================ 836.162 Info: useSync: 1 useProxySync: 0 PRESSURE: 41261500 -288.587 104.945 29.8265 104.945 208.271 199.608 29.8265 199.608 -137.73 GPRESSURE: 41261500 -170.66 200.435 -83.3361 -145.184 120.316 221.647 -9.67915 60.5014 -93.6837 PRESSAVG: 41261500 -5.70607 -34.4249 12.5934 -34.4249 -17.6872 -46.3087 12.5934 -46.3087 -16.9789 GPRESSAVG: 41261500 -5.25657 -36.3613 9.88836 -33.8836 -16.3662 -48.2172 14.1109 -43.3964 -17.1655 TIMING: 41261500 CPU: 835.676, 0.0091289/step Wall: 835.676, 0.0091289/step, 22.1591 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41261500 1865.4491 10365.6042 6888.6224 78.6677 -67657.7374 -685.0969 0.0000 0.0000 22007.7479 -27136.7431 311.0026 -49144.4909 -26965.9571 309.9705 -72.6822 -48.0091 310986.3503 -13.4574 -12.9294 PRESSURE: 41262000 -66.1354 -146.869 -78.2566 -146.869 38.7632 -184.454 -78.2566 -184.454 301.948 GPRESSURE: 41262000 -107.896 -58.8789 -110.038 -129.793 -26.7052 -373.085 -181.029 -18.6315 410.242 PRESSAVG: 41262000 21.3251 -74.6769 -8.50632 -74.6769 -36.1873 -18.8387 -8.50632 -18.8387 -5.36691 GPRESSAVG: 41262000 19.4739 -74.3208 -8.56559 -75.0535 -35.861 -17.8695 -12.769 -18.5078 -4.34144 TIMING: 41262000 CPU: 840.195, 0.00903651/step Wall: 840.195, 0.00903651/step, 21.9336 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41262000 1779.3367 10469.0825 6844.2214 83.6068 -67549.1232 -750.2653 0.0000 0.0000 22145.9379 -26977.2032 312.9554 -49123.1410 -26806.5320 311.0945 91.5254 91.8803 310626.5077 -6.7430 -6.9095 PRESSURE: 41262500 -333.323 85.7928 -146.132 85.7928 -29.9129 -168.287 -146.132 -168.287 -375.594 GPRESSURE: 41262500 -119.388 87.7532 -411.648 74.7272 -149.107 -52.6608 17.5945 -236.341 -387.867 PRESSAVG: 41262500 80.3556 34.3729 -72.0415 34.3729 7.90897 21.1535 -72.0415 21.1535 11.5632 GPRESSAVG: 41262500 82.1448 33.0071 -71.0375 34.0812 8.78469 21.1458 -71.9601 18.9196 11.2408 TIMING: 41262500 CPU: 844.724, 0.00905837/step Wall: 844.724, 0.00905837/step, 21.9854 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41262500 1895.7707 10391.2815 6856.2374 80.5512 -67734.2553 -541.9433 0.0000 0.0000 21808.7944 -27243.5634 308.1911 -49052.3578 -27069.0967 309.9921 -246.2766 -218.7872 310349.2381 33.2759 34.0567 LDB: ============= START OF LOAD BALANCING ============== 850.286 LDB: ============== END OF LOAD BALANCING =============== 850.286 LDB: =============== DONE WITH MIGRATION ================ 850.287 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 850.649 LDB: Largest compute 100 load 0.037957 is 12.6% of average load 0.302327 LDB: Average compute 0.011335 is 3.7% of average load 0.302327 LDB: TIME 850.652 LOAD: AVG 0.302327 MAX 0.336039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 850.655 LOAD: AVG 0.302327 MAX 0.336039 PROXIES: TOTAL 1134 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 850.659 LOAD: AVG 0.302327 MAX 0.320295 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 850.661 LDB: =============== DONE WITH MIGRATION ================ 850.663 Info: useSync: 1 useProxySync: 0 PRESSURE: 41263000 -10.3199 302.427 296.074 302.427 278.79 -149.283 296.074 -149.283 438.67 GPRESSURE: 41263000 205.847 -40.4713 296.13 236.335 201.476 -44.6502 338.851 -320.637 396.045 PRESSAVG: 41263000 -1.88249 7.76318 -85.9367 7.76318 46.6309 35.1874 -85.9367 35.1874 21.4558 GPRESSAVG: 41263000 -3.04601 7.99058 -84.8921 7.59566 45.72 34.3923 -86.8073 34.2297 21.9648 TIMING: 41263000 CPU: 849.258, 0.00906822/step Wall: 849.258, 0.00906822/step, 22.0081 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41263000 1835.3560 10293.3989 6822.3149 97.6669 -67650.2271 -561.7513 0.0000 0.0000 21949.4971 -27213.7446 310.1794 -49163.2417 -27043.0224 309.3869 235.7131 267.7891 310934.7832 22.0681 21.5463 PRESSURE: 41263500 534.036 -269.136 163.565 -269.136 140.491 274.157 163.565 274.157 -507.2 GPRESSURE: 41263500 595.087 -303.756 20.3552 -242.965 98.206 290.809 124.539 283.597 -521.265 PRESSAVG: 41263500 6.97988 -6.05492 23.5647 -6.05492 -9.68526 7.13898 23.5647 7.13898 1.11134 GPRESSAVG: 41263500 8.26601 -5.57357 21.8976 -5.05651 -7.91811 8.32203 23.4781 8.09601 2.02993 TIMING: 41263500 CPU: 853.775, 0.00903449/step Wall: 853.775, 0.00903449/step, 21.925 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41263500 1816.4861 10340.2138 6850.4823 72.4719 -67716.7734 -601.8937 0.0000 0.0000 22132.7256 -27106.2874 312.7687 -49239.0130 -26941.1813 309.5626 55.7757 57.3426 311134.8115 -0.5313 0.7926 PRESSURE: 41264000 -547.767 -63.4533 -291.506 -63.4533 -147.287 152.614 -291.506 152.614 -52.6888 GPRESSURE: 41264000 -452.581 -199.789 -274.577 82.9763 -260.535 124.978 -443.288 134.736 21.6262 PRESSAVG: 41264000 62.7203 -20.3041 -1.83848 -20.3041 -28.2241 19.3812 -1.83848 19.3812 -8.42016 GPRESSAVG: 41264000 62.7966 -20.3225 -1.50094 -21.4535 -29.2395 17.6656 -1.30474 22.8919 -9.36664 TIMING: 41264000 CPU: 858.34, 0.009129/step Wall: 858.34, 0.009129/step, 22.153 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41264000 1877.4457 10235.6526 6867.3640 79.0600 -67604.5713 -677.1595 0.0000 0.0000 21855.7909 -27366.4177 308.8552 -49222.2085 -27207.0266 310.3222 -249.2475 -230.4966 311152.4445 8.6920 8.0635 PRESSURE: 41264500 404.602 -310.171 72.1963 -310.171 772.891 -75.198 72.1963 -75.198 87.8854 GPRESSURE: 41264500 442.384 -220.323 221.591 -158.325 693.935 66.9828 -172.823 57.0248 171.721 PRESSAVG: 41264500 -46.1374 7.94742 14.7037 7.94742 23.7089 33.0453 14.7037 33.0453 -1.20371 GPRESSAVG: 41264500 -45.7231 7.73002 13.7712 8.27996 19.6702 34.6129 14.3851 29.3205 -1.51181 TIMING: 41264500 CPU: 862.905, 0.00913101/step Wall: 862.905, 0.00913101/step, 22.1566 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41264500 1881.4993 10429.6121 6841.4024 75.3934 -67806.8472 -602.2550 0.0000 0.0000 21945.6815 -27235.5136 310.1255 -49181.1950 -27063.6440 308.7069 421.7927 436.0132 311943.9671 -7.8774 -9.1882 LDB: ============= START OF LOAD BALANCING ============== 864.855 LDB: ============== END OF LOAD BALANCING =============== 864.856 LDB: =============== DONE WITH MIGRATION ================ 864.857 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 865.222 LDB: Largest compute 2597 load 0.037127 is 12.3% of average load 0.301086 LDB: Average compute 0.011335 is 3.8% of average load 0.301086 LDB: TIME 865.224 LOAD: AVG 0.301086 MAX 0.328997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 865.227 LOAD: AVG 0.301086 MAX 0.328997 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 865.228 LOAD: AVG 0.301086 MAX 0.318521 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 865.231 LDB: =============== DONE WITH MIGRATION ================ 865.232 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41265000 WRITING COORDINATES TO RESTART FILE AT STEP 41265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41265000 198.614 217.052 -195.386 217.052 459.641 -14.3607 -195.386 -14.3607 -12.4227 GPRESSURE: 41265000 293.787 284.519 -271.789 290.439 418.754 22.5833 -235.723 -125.382 -5.95169 PRESSAVG: 41265000 -54.4167 2.59744 -24.3828 2.59744 15.7038 -4.61926 -24.3828 -4.61926 8.56246 GPRESSAVG: 41265000 -53.1223 3.09191 -23.6983 0.984974 16.3321 -5.26989 -23.6556 -4.07 5.76538 TIMING: 41265000 CPU: 867.532, 0.00925381/step Wall: 867.532, 0.00925381/step, 22.4533 hours remaining, 3593.804688 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: 41265000 1860.6561 10382.7969 6802.5753 78.6205 -67369.7526 -736.6918 0.0000 0.0000 22052.0076 -26929.7880 311.6281 -48981.7956 -26756.9181 310.2746 215.2777 235.5298 311586.7122 -10.0502 -10.3416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41265000 PRESSURE: 41265500 676.625 -438.207 40.1618 -438.207 484.943 -258.809 40.1618 -258.809 483.174 GPRESSURE: 41265500 673.472 -370.696 67.5266 -337.061 343.321 -283.78 -36.0152 -156.903 609.06 PRESSAVG: 41265500 36.3472 -4.41437 -26.8823 -4.41437 -17.4119 -3.25143 -26.8823 -3.25143 -21.9063 GPRESSAVG: 41265500 35.3758 -3.1853 -25.9524 -5.0703 -17.3517 -3.78072 -27.0436 -2.64081 -21.6066 TIMING: 41265500 CPU: 872.094, 0.00912416/step Wall: 872.094, 0.00912416/step, 22.1375 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41265500 1837.2351 10253.4813 6914.4899 80.3157 -67509.2353 -649.2827 0.0000 0.0000 22001.1083 -27071.8876 310.9088 -49072.9959 -26891.7989 310.9977 548.2472 541.9509 311131.7826 -0.9904 -1.1942 PRESSURE: 41266000 373.904 162.657 1.33524 162.657 -314.37 -290.124 1.33524 -290.124 -303.054 GPRESSURE: 41266000 485.388 73.7157 -75.6716 225.143 -298.284 -167.881 112.099 -179.242 -373.202 PRESSAVG: 41266000 6.21905 35.7835 -2.71842 35.7835 -40.6776 63.3784 -2.71842 63.3784 -44.7438 GPRESSAVG: 41266000 7.71716 34.9263 -4.20984 37.3375 -39.4151 65.5165 -1.03238 63.6063 -45.1073 TIMING: 41266000 CPU: 876.639, 0.00908948/step Wall: 876.639, 0.00908948/step, 22.0521 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41266000 1890.5644 10454.6169 6799.6893 87.5852 -67793.5510 -557.8567 0.0000 0.0000 21917.7303 -27201.2216 309.7305 -49118.9519 -27032.6458 310.4767 -81.1735 -62.0325 310645.4380 -26.4008 -25.6018 LDB: ============= START OF LOAD BALANCING ============== 879.512 LDB: ============== END OF LOAD BALANCING =============== 879.512 LDB: =============== DONE WITH MIGRATION ================ 879.513 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 879.881 LDB: Largest compute 280 load 0.036953 is 12.2% of average load 0.301809 LDB: Average compute 0.011353 is 3.8% of average load 0.301809 LDB: TIME 879.884 LOAD: AVG 0.301809 MAX 0.326852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 879.887 LOAD: AVG 0.301809 MAX 0.326852 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 879.89 LOAD: AVG 0.301809 MAX 0.319917 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 879.893 LDB: =============== DONE WITH MIGRATION ================ 879.895 Info: useSync: 1 useProxySync: 0 PRESSURE: 41266500 -575.33 90.5002 247.2 90.5002 -182.478 98.8525 247.2 98.8525 46.6615 GPRESSURE: 41266500 -534.402 7.09768 234.323 168.773 -175.024 181.573 266.6 115.378 27.6755 PRESSAVG: 41266500 5.10021 64.3869 63.8581 64.3869 -6.80814 -39.4553 63.8581 -39.4553 33.8957 GPRESSAVG: 41266500 5.1347 65.5068 65.3568 63.2301 -6.57202 -37.838 63.2598 -38.0739 36.076 TIMING: 41266500 CPU: 881.237, 0.00919683/step Wall: 881.237, 0.00919683/step, 22.3113 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41266500 1903.7595 10225.9947 6893.3815 82.2331 -67516.7974 -730.0945 0.0000 0.0000 22133.5225 -27008.0004 312.7800 -49141.5230 -26830.0707 310.7907 -237.0486 -227.2499 310893.2776 10.7293 11.5462 PRESSURE: 41267000 275.526 18.4512 405.954 18.4512 556.246 -104.108 405.954 -104.108 -210.251 GPRESSURE: 41267000 304.256 -72.5638 481.431 43.9365 511.893 -152.113 392.778 -160.194 -131.074 PRESSAVG: 41267000 33.4389 -11.0772 -35.9937 -11.0772 -19.5549 1.40438 -35.9937 1.40438 36.081 GPRESSAVG: 41267000 32.8583 -11.7687 -35.6298 -12.0881 -19.4927 0.537463 -34.1686 1.3044 34.8344 TIMING: 41267000 CPU: 885.809, 0.0091438/step Wall: 885.809, 0.0091438/step, 22.1813 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41267000 1874.9803 10305.0972 6878.9786 85.0718 -67548.0747 -513.1483 0.0000 0.0000 21920.6800 -26996.4151 309.7722 -48917.0951 -26823.7292 311.5327 207.1735 228.3582 312444.3210 16.6550 16.0667 PRESSURE: 41267500 -652.292 -127.834 71.3289 -127.834 -183.526 -60.1331 71.3289 -60.1331 295.8 GPRESSURE: 41267500 -530.255 -173.137 41.2088 -67.0012 -223.575 -140.412 8.01341 -150.269 355.097 PRESSAVG: 41267500 30.6476 -7.04128 30.1653 -7.04128 31.9218 29.2858 30.1653 29.2858 11.6116 GPRESSAVG: 41267500 32.8298 -7.01006 27.9056 -6.74721 30.097 29.9049 30.3774 28.642 13.3925 TIMING: 41267500 CPU: 890.378, 0.00913715/step Wall: 890.378, 0.00913715/step, 22.1639 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41267500 1954.9365 10364.8558 6868.7596 82.4577 -67450.9239 -759.1581 0.0000 0.0000 22182.9259 -26756.1466 313.4781 -48939.0724 -26578.1308 311.9840 -180.0062 -132.9111 310752.2922 24.7270 25.4397 LDB: ============= START OF LOAD BALANCING ============== 894.146 LDB: ============== END OF LOAD BALANCING =============== 894.146 LDB: =============== DONE WITH MIGRATION ================ 894.147 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 894.511 LDB: Largest compute 2599 load 0.039729 is 13.1% of average load 0.302903 LDB: Average compute 0.011364 is 3.8% of average load 0.302903 LDB: TIME 894.515 LOAD: AVG 0.302903 MAX 0.329166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 894.517 LOAD: AVG 0.302903 MAX 0.329166 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 894.519 LOAD: AVG 0.302903 MAX 0.321004 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 894.521 LDB: =============== DONE WITH MIGRATION ================ 894.524 Info: useSync: 1 useProxySync: 0 PRESSURE: 41268000 610.716 -2.45881 126.86 -2.45881 332.005 -99.8477 126.86 -99.8477 724.516 GPRESSURE: 41268000 554.641 -177.86 68.577 -39.0557 293.844 -281.093 156.767 -12.7544 787.047 PRESSAVG: 41268000 -5.44646 -25.0478 60.6346 -25.0478 -5.48076 19.8669 60.6346 19.8669 11.6944 GPRESSAVG: 41268000 -6.4548 -25.6822 60.8002 -24.5042 -4.84863 19.6247 60.9743 19.9155 11.5756 TIMING: 41268000 CPU: 894.937, 0.00911828/step Wall: 894.937, 0.00911828/step, 22.1169 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41268000 1915.2730 10301.4525 6894.3966 65.7766 -67738.6517 -530.6136 0.0000 0.0000 22077.1840 -27015.1827 311.9838 -49092.3667 -26839.6132 312.7628 555.7460 545.1774 310114.4772 0.2557 0.0907 PRESSURE: 41268500 37.2801 -287.623 -235.797 -287.623 34.1152 -13.3745 -235.797 -13.3745 -530.141 GPRESSURE: 41268500 45.3285 -290.279 -272.809 -234.915 3.20145 -16.9426 -174.856 118.745 -449.478 PRESSAVG: 41268500 39.1776 0.914668 -5.6792 0.914668 -42.2735 -6.18736 -5.6792 -6.18736 -15.515 GPRESSAVG: 41268500 41.3801 0.0660805 -2.95653 0.626427 -40.0183 -4.49535 -6.54478 -5.59832 -15.6147 TIMING: 41268500 CPU: 899.476, 0.00907898/step Wall: 899.476, 0.00907898/step, 22.0203 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41268500 1868.0565 10301.6061 6876.5380 92.3914 -67651.1623 -640.4223 0.0000 0.0000 22206.0100 -26946.9827 313.8043 -49152.9927 -26781.4925 311.1364 -152.9154 -133.6495 310163.5403 -6.2037 -4.7510 PRESSURE: 41269000 314.265 294.261 50.5651 294.261 -349.799 283.579 50.5651 283.579 56.3838 GPRESSURE: 41269000 48.3647 398.467 4.72135 183.39 -153.034 383.055 89.7684 373.199 151.859 PRESSAVG: 41269000 90.597 4.8803 -28.9062 4.8803 -0.880352 -34.3662 -28.9062 -34.3662 8.04055 GPRESSAVG: 41269000 90.702 3.48353 -29.9986 4.88634 -1.27511 -32.8692 -26.0763 -32.6072 8.06028 TIMING: 41269000 CPU: 904.018, 0.00908362/step Wall: 904.018, 0.00908362/step, 22.0303 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41269000 1866.8145 10440.4385 6955.3719 89.1921 -67444.4352 -799.1665 0.0000 0.0000 21943.8518 -26947.9328 310.0997 -48891.7846 -26771.4172 310.7870 6.9498 15.7299 310301.0724 32.5857 32.4957 LDB: ============= START OF LOAD BALANCING ============== 908.709 LDB: ============== END OF LOAD BALANCING =============== 908.71 LDB: =============== DONE WITH MIGRATION ================ 908.711 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 909.082 LDB: Largest compute 280 load 0.036246 is 11.9% of average load 0.303341 LDB: Average compute 0.011351 is 3.7% of average load 0.303341 LDB: TIME 909.084 LOAD: AVG 0.303341 MAX 0.332608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3593.8 MB LDB: TIME 909.087 LOAD: AVG 0.303341 MAX 0.332608 PROXIES: TOTAL 1133 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: TIME 909.093 LOAD: AVG 0.303341 MAX 0.321383 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3593.8 MB LDB: ============== END OF LOAD BALANCING =============== 909.096 LDB: =============== DONE WITH MIGRATION ================ 909.099 Info: useSync: 1 useProxySync: 0 PRESSURE: 41269500 -519.344 220.111 448.537 220.111 -169.126 124.607 448.537 124.607 342.307 GPRESSURE: 41269500 -394.847 213.744 493.917 107.929 -160.351 171.832 558.336 -70.1321 371.188 PRESSAVG: 41269500 -27.7224 37.2748 -16.571 37.2748 63.68 -22.4276 -16.571 -22.4276 15.47 GPRESSAVG: 41269500 -27.128 37.3771 -16.8856 37.2938 63.346 -22.4139 -16.9047 -24.5863 15.8904 TIMING: 41269500 CPU: 908.61, 0.00918346/step Wall: 908.61, 0.00918346/step, 22.2712 hours remaining, 3593.804688 MB of memory in use. ENERGY: 41269500 1893.4909 10266.8587 6873.2438 70.0715 -67764.3648 -565.6374 0.0000 0.0000 22169.2607 -27057.0766 313.2850 -49226.3373 -26883.2723 311.0133 -115.3880 -61.3367 310965.1377 17.1425 17.3695 WRITING COORDINATES TO DCD FILE AT STEP 41270000 WRITING COORDINATES TO RESTART FILE AT STEP 41270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41270000 434.261 56.0329 -113.591 56.0329 -290.395 -247.994 -113.591 -247.994 127.434 GPRESSURE: 41270000 360.097 -125.635 -155.887 59.823 -113.039 -295.087 -262.868 -94.3676 107.105 PRESSAVG: 41270000 -28.8614 49.3416 -21.3684 49.3416 9.96971 -9.49524 -21.3684 -9.49524 -2.15639 GPRESSAVG: 41270000 -27.5978 46.4891 -21.8954 49.3158 10.5318 -9.65575 -22.3065 -10.0506 0.389564 TIMING: 41270000 CPU: 913.193, 0.00916655/step Wall: 913.193, 0.00916655/step, 22.2289 hours remaining, 3599.804688 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: 41270000 1936.8102 10246.3238 6973.2216 89.6481 -67588.9116 -745.5153 0.0000 0.0000 21885.3706 -27203.0527 309.2732 -49088.4233 -27029.5657 310.1901 90.4334 118.0545 310452.0375 -7.0160 -5.5588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41270000 PRESSURE: 41270500 197.936 -46.9403 224.74 -46.9403 -289.354 -112.521 224.74 -112.521 -435.726 GPRESSURE: 41270500 264.491 -132.43 360.013 -98.0282 -294.571 -195.701 272.396 -178.057 -502.197 PRESSAVG: 41270500 47.9247 8.18768 -8.14298 8.18768 27.8471 4.5547 -8.14298 4.5547 -19.003 GPRESSAVG: 41270500 50.2554 10.0148 -8.36654 7.5837 27.8331 3.63491 -6.9272 6.40287 -18.1364 TIMING: 41270500 CPU: 917.782, 0.00917803/step Wall: 917.782, 0.00917803/step, 22.2554 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41270500 1889.5325 10260.5560 6882.4929 83.5958 -67512.0452 -665.7428 0.0000 0.0000 21966.7366 -27094.8742 310.4230 -49061.6107 -26918.2363 309.9079 -175.7147 -177.4255 310653.6437 18.9229 19.9840 LDB: ============= START OF LOAD BALANCING ============== 923.371 LDB: ============== END OF LOAD BALANCING =============== 923.372 LDB: =============== DONE WITH MIGRATION ================ 923.372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 923.736 LDB: Largest compute 280 load 0.039908 is 13.2% of average load 0.302113 LDB: Average compute 0.011339 is 3.8% of average load 0.302113 LDB: TIME 923.74 LOAD: AVG 0.302113 MAX 0.330921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 923.742 LOAD: AVG 0.302113 MAX 0.330921 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 923.745 LOAD: AVG 0.302113 MAX 0.320004 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 923.748 LDB: =============== DONE WITH MIGRATION ================ 923.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 41271000 393.364 283.952 138.86 283.952 -222.009 273.452 138.86 273.452 104.84 GPRESSURE: 41271000 509.192 266.927 80.3094 235.274 -273.302 352.121 216.085 137.962 123.331 PRESSAVG: 41271000 -87.6891 0.321714 31.5252 0.321714 68.7017 -29.3854 31.5252 -29.3854 -5.09107 GPRESSAVG: 41271000 -88.6146 -0.0630304 32.0355 -1.5363 67.6841 -27.5328 32.9078 -30.4255 -3.32916 TIMING: 41271000 CPU: 922.348, 0.00913188/step Wall: 922.348, 0.00913188/step, 22.1423 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41271000 1856.7663 10244.7936 6887.8330 68.3009 -67471.3112 -562.9200 0.0000 0.0000 21726.3263 -27250.2111 307.0257 -48976.5374 -27072.1150 309.7276 92.0648 119.7403 310097.7610 -8.0262 -8.0866 PRESSURE: 41271500 -78.895 68.1532 49.3013 68.1532 415.532 363.123 49.3013 363.123 -192.334 GPRESSURE: 41271500 -155.141 361.656 118.911 -50.9454 463.282 339.648 -94.9504 411.579 -160.49 PRESSAVG: 41271500 -64.3009 1.77892 12.7463 1.77892 48.3723 4.21551 12.7463 4.21551 -26.6785 GPRESSAVG: 41271500 -65.2752 3.0903 11.1224 1.25293 48.9421 1.65828 11.2436 1.25171 -24.8963 TIMING: 41271500 CPU: 926.916, 0.00913654/step Wall: 926.916, 0.00913654/step, 22.1523 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41271500 1953.3101 10221.5318 6931.5118 95.1290 -67516.3238 -715.3525 0.0000 0.0000 21940.1991 -27089.9945 310.0480 -49030.1936 -26914.2847 310.1668 48.1009 49.2170 311050.8363 -14.2024 -13.7432 PRESSURE: 41272000 -29.2322 -615.253 60.8543 -615.253 -63.8441 251.99 60.8543 251.99 -134.514 GPRESSURE: 41272000 68.9257 -508.56 -84.0272 -724.773 -77.3775 73.4389 187.983 336.168 -92.9628 PRESSAVG: 41272000 -38.2776 -29.302 -29.1475 -29.302 69.2602 11.6326 -29.1475 11.6326 -14.4317 GPRESSAVG: 41272000 -38.3429 -27.8191 -27.6658 -30.3649 72.5017 11.0972 -30.357 13.4153 -15.421 TIMING: 41272000 CPU: 931.471, 0.00910927/step Wall: 931.471, 0.00910927/step, 22.0849 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41272000 1877.2520 10312.0355 6874.6458 72.6008 -67412.3576 -843.5677 0.0000 0.0000 22002.3090 -27117.0821 310.9257 -49119.3911 -26942.8880 310.7740 -75.8635 -33.8049 311008.2041 5.5170 6.2459 PRESSURE: 41272500 191.926 79.6189 -18.6896 79.6189 132.002 -142.546 -18.6896 -142.546 260.756 GPRESSURE: 41272500 174.429 91.6203 -6.67779 343.526 105.569 -14.6287 -59.6595 -182.61 305.161 PRESSAVG: 41272500 -64.3868 9.43238 -11.215 9.43238 26.5042 -5.87098 -11.215 -5.87098 -18.0771 GPRESSAVG: 41272500 -63.2657 8.53454 -11.8109 10.7066 26.2376 -6.00822 -11.6222 -6.37181 -17.2723 TIMING: 41272500 CPU: 936.094, 0.00924571/step Wall: 936.094, 0.00924571/step, 22.4144 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41272500 1872.9426 10296.8920 6836.2838 81.8831 -67546.3597 -900.7449 0.0000 0.0000 21898.1555 -27460.9475 309.4539 -49359.1031 -27291.4070 309.4090 194.8948 195.0532 310395.7986 -18.6532 -18.1001 LDB: ============= START OF LOAD BALANCING ============== 938.046 LDB: ============== END OF LOAD BALANCING =============== 938.046 LDB: =============== DONE WITH MIGRATION ================ 938.047 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 938.422 LDB: Largest compute 2599 load 0.037717 is 12.4% of average load 0.304200 LDB: Average compute 0.011360 is 3.7% of average load 0.304200 LDB: TIME 938.424 LOAD: AVG 0.3042 MAX 0.327045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 938.427 LOAD: AVG 0.3042 MAX 0.327045 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 938.43 LOAD: AVG 0.3042 MAX 0.322443 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 938.432 LDB: =============== DONE WITH MIGRATION ================ 938.435 Info: useSync: 1 useProxySync: 0 PRESSURE: 41273000 -35.3715 148.649 -303.373 148.649 -224.742 -46.4004 -303.373 -46.4004 -176.449 GPRESSURE: 41273000 112.437 22.9205 -333.102 245.4 -131.168 -174.684 -248.492 173.583 -363.583 PRESSAVG: 41273000 -40.5216 -17.784 30.1853 -17.784 9.39829 -59.8153 30.1853 -59.8153 -2.05941 GPRESSAVG: 41273000 -40.0328 -15.8287 29.7073 -19.0933 10.8624 -61.3834 28.3381 -59.9131 -1.92347 TIMING: 41273000 CPU: 940.714, 0.00924017/step Wall: 940.714, 0.00924017/step, 22.3997 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41273000 1844.2996 10427.5462 6777.0844 89.8827 -67356.9510 -1017.0101 0.0000 0.0000 22077.6087 -27157.5394 311.9898 -49235.1481 -26978.1470 310.3488 -145.5206 -127.4377 310025.0458 -11.0609 -10.3646 PRESSURE: 41273500 -327.052 187.004 296.526 187.004 -262.251 206.534 296.526 206.534 -419.697 GPRESSURE: 41273500 -205.081 333.998 286.864 354.113 -367.066 183.002 347.204 321.816 -380.612 PRESSAVG: 41273500 -14.364 -29.1457 13.574 -29.1457 -3.41635 28.6984 13.574 28.6984 -12.9769 GPRESSAVG: 41273500 -15.3257 -30.3434 13.8823 -28.2231 -3.62769 27.7331 14.8134 28.7005 -14.34 TIMING: 41273500 CPU: 945.288, 0.00914782/step Wall: 945.288, 0.00914782/step, 22.1746 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41273500 1883.8653 10411.9654 6912.9744 88.1618 -67875.2837 -692.0122 0.0000 0.0000 21937.6803 -27332.6486 310.0124 -49270.3289 -27159.9297 310.4755 -336.3334 -317.5864 309841.4617 -10.2524 -11.0978 PRESSURE: 41274000 353.708 377.167 -302.15 377.167 -337.691 67.2553 -302.15 67.2553 -9.77304 GPRESSURE: 41274000 259.936 227.169 -186.837 386.038 -222.677 -74.7948 -437.429 148.914 -27.3932 PRESSAVG: 41274000 -31.8381 23.2658 -21.322 23.2658 22.9475 74.3321 -21.322 74.3321 20.4367 GPRESSAVG: 41274000 -31.9798 25.9954 -20.901 23.2592 22.5688 72.5657 -21.0975 73.7416 19.2428 TIMING: 41274000 CPU: 949.869, 0.00916156/step Wall: 949.869, 0.00916156/step, 22.2066 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41274000 1876.3446 10309.5451 6848.4883 85.5025 -67918.2626 -455.5203 0.0000 0.0000 21873.8667 -27380.0357 309.1107 -49253.9024 -27207.8263 309.1517 2.0814 3.2886 310776.4410 3.8487 3.2773 LDB: ============= START OF LOAD BALANCING ============== 952.73 LDB: ============== END OF LOAD BALANCING =============== 952.73 LDB: =============== DONE WITH MIGRATION ================ 952.731 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 953.098 LDB: Largest compute 280 load 0.035989 is 11.9% of average load 0.302751 LDB: Average compute 0.011328 is 3.7% of average load 0.302751 LDB: TIME 953.1 LOAD: AVG 0.302751 MAX 0.331715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 953.103 LOAD: AVG 0.302751 MAX 0.331715 PROXIES: TOTAL 1131 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 953.105 LOAD: AVG 0.302751 MAX 0.320885 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 953.108 LDB: =============== DONE WITH MIGRATION ================ 953.111 Info: useSync: 1 useProxySync: 0 PRESSURE: 41274500 -223.269 116.503 -208.085 116.503 -273.155 -153.154 -208.085 -153.154 -70.8713 GPRESSURE: 41274500 -184.886 81.9698 -318.156 132.831 -174.02 -175.505 -241.065 -366.218 -203.721 PRESSAVG: 41274500 15.0688 15.7846 -62.5911 15.7846 -15.6252 -54.5925 -62.5911 -54.5925 -4.06437 GPRESSAVG: 41274500 12.6998 13.9889 -62.0917 14.4728 -15.5003 -55.1896 -63.9028 -54.6358 -4.33341 TIMING: 41274500 CPU: 954.454, 0.00917069/step Wall: 954.454, 0.00917069/step, 22.2275 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41274500 1884.9141 10425.7745 6880.0926 83.8469 -67715.7099 -776.0586 0.0000 0.0000 21817.0903 -27400.0500 308.3083 -49217.1403 -27227.1049 309.7162 -189.0984 -187.5422 310269.7555 -1.5402 -2.3780 WRITING COORDINATES TO DCD FILE AT STEP 41275000 WRITING COORDINATES TO RESTART FILE AT STEP 41275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41275000 289.224 -74.2115 127.325 -74.2115 -349.793 459.852 127.325 459.852 836.889 GPRESSURE: 41275000 339.583 -87.7109 74.2063 -168.032 -198.777 340.024 72.5403 265.089 695.385 PRESSAVG: 41275000 6.59177 -12.0103 -27.8189 -12.0103 -7.42081 -2.81896 -27.8189 -2.81896 -12.9162 GPRESSAVG: 41275000 6.03163 -11.6263 -28.4348 -10.7229 -8.08253 -0.592736 -27.8432 -3.78527 -14.7623 TIMING: 41275000 CPU: 959.091, 0.00927471/step Wall: 959.091, 0.00927471/step, 22.4783 hours remaining, 3599.804688 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: 41275000 1837.2363 10366.2558 6873.0103 92.6361 -67907.2596 -688.4871 0.0000 0.0000 22062.1248 -27364.4834 311.7710 -49426.6082 -27187.1354 310.5686 258.7737 278.7304 309802.3234 -4.5817 -5.6044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41275000 PRESSURE: 41275500 -49.0538 -206.139 -10.5273 -206.139 -165.607 247.797 -10.5273 247.797 117.48 GPRESSURE: 41275500 -169.011 -151.872 -67.9234 -97.3644 21.9036 324.826 93.3058 250.632 138.892 PRESSAVG: 41275500 44.68 64.0824 -61.4496 64.0824 -23.2704 4.086 -61.4496 4.086 11.984 GPRESSAVG: 41275500 47.4167 63.6124 -60.9286 62.8096 -22.539 4.20693 -62.2733 7.42985 11.6841 TIMING: 41275500 CPU: 963.705, 0.00922743/step Wall: 963.705, 0.00922743/step, 22.3624 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41275500 1836.2096 10460.0483 6880.3697 73.7361 -67868.8256 -624.5568 0.0000 0.0000 21929.3207 -27313.6980 309.8943 -49243.0186 -27155.6232 309.5517 -32.3935 -2.7384 310862.0047 11.1312 12.1873 LDB: ============= START OF LOAD BALANCING ============== 967.493 LDB: ============== END OF LOAD BALANCING =============== 967.494 LDB: =============== DONE WITH MIGRATION ================ 967.495 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 967.863 LDB: Largest compute 2581 load 0.039094 is 13.0% of average load 0.301673 LDB: Average compute 0.011283 is 3.7% of average load 0.301673 LDB: TIME 967.865 LOAD: AVG 0.301673 MAX 0.329576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 967.868 LOAD: AVG 0.301673 MAX 0.329576 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 967.872 LOAD: AVG 0.301673 MAX 0.31875 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 967.874 LDB: =============== DONE WITH MIGRATION ================ 967.876 Info: useSync: 1 useProxySync: 0 PRESSURE: 41276000 -223.965 72.7061 -38.4505 72.7061 405.385 -425.089 -38.4505 -425.089 292.605 GPRESSURE: 41276000 -25.712 72.573 -115.93 -0.801137 370.767 -301.392 22.4246 -421.283 187.699 PRESSAVG: 41276000 -5.64091 -27.3292 -25.7449 -27.3292 -10.6166 -22.3081 -25.7449 -22.3081 -39.3715 GPRESSAVG: 41276000 -5.92323 -26.2577 -26.6445 -29.737 -11.1112 -23.6567 -23.4821 -22.5007 -40.4384 TIMING: 41276000 CPU: 968.304, 0.00919738/step Wall: 968.304, 0.00919737/step, 22.2883 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41276000 1881.3660 10302.7850 6863.2663 74.3209 -67601.5322 -713.6832 0.0000 0.0000 21989.9292 -27203.5480 310.7508 -49193.4772 -27033.7110 309.3796 158.0084 177.5845 311354.8590 -18.5430 -19.1576 PRESSURE: 41276500 -454.641 182.711 213.075 182.711 -273.895 -143.963 213.075 -143.963 -240.268 GPRESSURE: 41276500 -482.34 72.9267 158.111 113.504 -235.746 -18.2011 292.439 -221.478 -212.806 PRESSAVG: 41276500 42.9256 67.4269 -67.0381 67.4269 -26.4387 -93.7323 -67.0381 -93.7323 -14.6156 GPRESSAVG: 41276500 42.3622 68.6156 -67.855 68.3023 -23.8673 -93.5969 -66.2073 -95.5808 -13.599 TIMING: 41276500 CPU: 972.891, 0.0091735/step Wall: 972.891, 0.0091735/step, 22.2292 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41276500 1927.5130 10297.6186 6892.6839 86.7120 -67653.3022 -600.0921 0.0000 0.0000 22038.9674 -27009.8995 311.4438 -49048.8669 -26842.8503 311.0870 -322.9347 -310.2975 311431.4557 0.6238 1.6320 PRESSURE: 41277000 -350.017 -90.4997 -49.3977 -90.4997 243.948 130.02 -49.3977 130.02 -848.671 GPRESSURE: 41277000 -419.83 -102.538 24.8224 150.971 237.638 70.3583 -30.1483 94.6233 -734.678 PRESSAVG: 41277000 36.5006 37.4372 -36.1111 37.4372 11.1412 -59.7651 -36.1111 -59.7651 38.0236 GPRESSAVG: 41277000 35.5903 35.7845 -38.3121 38.4024 11.6103 -62.9643 -32.6764 -56.9318 38.3907 TIMING: 41277000 CPU: 977.471, 0.00916122/step Wall: 977.471, 0.00916122/step, 22.1981 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41277000 1864.4431 10399.0159 6917.5689 81.1041 -67495.8583 -694.4261 0.0000 0.0000 21972.1068 -26956.0457 310.4989 -48928.1525 -26792.7429 311.6366 -318.2466 -305.6230 312247.0351 28.5551 28.5304 LDB: ============= START OF LOAD BALANCING ============== 982.176 LDB: ============== END OF LOAD BALANCING =============== 982.176 LDB: =============== DONE WITH MIGRATION ================ 982.177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 982.548 LDB: Largest compute 280 load 0.037954 is 12.5% of average load 0.302476 LDB: Average compute 0.011343 is 3.8% of average load 0.302476 LDB: TIME 982.551 LOAD: AVG 0.302476 MAX 0.327433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 982.553 LOAD: AVG 0.302476 MAX 0.327433 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 982.555 LOAD: AVG 0.302476 MAX 0.320524 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 982.557 LDB: =============== DONE WITH MIGRATION ================ 982.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41277500 -292.939 243.887 -412.065 243.887 174.451 -34.4925 -412.065 -34.4925 230.1 GPRESSURE: 41277500 -166.414 226.169 -425.437 40.6472 79.6077 -11.929 -165.576 -167.747 219.102 PRESSAVG: 41277500 71.6112 9.42507 -49.6136 9.42507 -133.004 -26.0322 -49.6136 -26.0322 -34.2636 GPRESSAVG: 41277500 73.3207 9.67926 -51.2026 8.1391 -132.544 -26.4032 -49.5741 -26.8658 -34.2366 TIMING: 41277500 CPU: 982.072, 0.00920168/step Wall: 982.072, 0.00920168/step, 22.2949 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41277500 1885.7500 10404.8682 6877.7178 81.3374 -67528.7086 -728.2825 0.0000 0.0000 22037.5850 -26969.7326 311.4242 -49007.3176 -26795.1924 311.2149 37.2039 44.0985 311850.5666 -31.8853 -31.1532 PRESSURE: 41278000 351.194 384.065 -295.853 384.065 901.153 -185.303 -295.853 -185.303 383.794 GPRESSURE: 41278000 645.23 404.583 -390.909 338.591 705.89 -34.8072 -283.476 -358.348 325.594 PRESSAVG: 41278000 69.8331 22.3867 3.54187 22.3867 -24.7084 -47.2768 3.54187 -47.2768 27.0442 GPRESSAVG: 41278000 71.7211 19.6631 2.84892 21.9058 -25.236 -49.1472 2.35097 -45.99 26.3958 TIMING: 41278000 CPU: 986.669, 0.0091948/step Wall: 986.669, 0.0091948/step, 22.277 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41278000 1846.1220 10246.3839 6825.4560 78.0158 -67690.6974 -562.4372 0.0000 0.0000 21795.1789 -27461.9779 307.9987 -49257.1568 -27291.4775 310.1794 545.3801 558.9048 309952.0277 24.0563 24.2936 PRESSURE: 41278500 -267.198 494.04 -202.872 494.04 -389.413 287.15 -202.872 287.15 -719.675 GPRESSURE: 41278500 -188.571 257.3 -319.594 395.029 -208.359 63.2697 -407.568 209.597 -871.097 PRESSAVG: 41278500 46.5568 49.0355 -16.1 49.0355 -39.7813 44.2595 -16.1 44.2595 24.4654 GPRESSAVG: 41278500 45.3346 47.0994 -17.1417 49.5979 -39.7062 43.6182 -15.2588 43.19 22.6039 TIMING: 41278500 CPU: 991.264, 0.00918967/step Wall: 991.264, 0.00918967/step, 22.2633 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41278500 1914.4147 10362.2546 6877.1905 76.5378 -67778.6603 -593.2193 0.0000 0.0000 21890.4613 -27251.0207 309.3452 -49141.4820 -27075.7214 309.5666 -458.7618 -422.6754 311370.5155 10.4136 9.4108 LDB: ============= START OF LOAD BALANCING ============== 996.893 LDB: ============== END OF LOAD BALANCING =============== 996.893 LDB: =============== DONE WITH MIGRATION ================ 996.895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 997.264 LDB: Largest compute 2493 load 0.037922 is 12.6% of average load 0.301157 LDB: Average compute 0.011322 is 3.8% of average load 0.301157 LDB: TIME 997.267 LOAD: AVG 0.301157 MAX 0.327792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 997.269 LOAD: AVG 0.301157 MAX 0.327792 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 997.273 LOAD: AVG 0.301157 MAX 0.318964 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 997.276 LDB: =============== DONE WITH MIGRATION ================ 997.278 Info: useSync: 1 useProxySync: 0 PRESSURE: 41279000 -341.252 -26.0495 156.824 -26.0495 501.99 -64.5155 156.824 -64.5155 -211.305 GPRESSURE: 41279000 -331.314 43.0175 149.213 13.6548 542.707 -106.692 177.29 -66.1938 -160.247 PRESSAVG: 41279000 23.8662 53.9793 -19.8106 53.9793 -19.3443 -23.8201 -19.8106 -23.8201 32.9901 GPRESSAVG: 41279000 24.9629 53.6505 -17.0567 53.6357 -21.3134 -23.8924 -20.3471 -21.7905 33.3115 TIMING: 41279000 CPU: 995.877, 0.00922506/step Wall: 995.877, 0.00922506/step, 22.3477 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41279000 1921.5345 10486.2813 6908.4557 84.3353 -67782.0730 -500.8435 0.0000 0.0000 21872.3003 -27010.0094 309.0885 -48882.3097 -26840.5186 309.8912 -16.8556 17.0486 312804.2769 12.5040 12.3203 PRESSURE: 41279500 243.1 127.697 160.54 127.697 -319.353 264.94 160.54 264.94 292.568 GPRESSURE: 41279500 174.68 285.306 234.251 198.004 -100.33 -13.7936 164.161 194.448 222.928 PRESSAVG: 41279500 86.7255 12.0378 26.1331 12.0378 -58.6796 27.9096 26.1331 27.9096 21.7088 GPRESSAVG: 41279500 87.0287 10.1762 25.0329 15.4265 -58.7519 29.0272 26.3821 26.0547 20.8964 TIMING: 41279500 CPU: 1000.41, 0.00907464/step Wall: 1000.41, 0.00907464/step, 21.9821 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41279500 1842.0917 10452.9204 6884.5387 89.7696 -67744.3006 -518.7106 0.0000 0.0000 21993.0788 -27000.6119 310.7953 -48993.6907 -26831.5060 311.5828 72.1051 99.0928 311696.1463 16.5849 16.3911 WRITING COORDINATES TO DCD FILE AT STEP 41280000 WRITING COORDINATES TO RESTART FILE AT STEP 41280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41280000 166.495 -5.29451 274.9 -5.29451 174.658 -504.429 274.9 -504.429 208.494 GPRESSURE: 41280000 102.262 -103.89 287.19 -27.7728 319.638 -406.841 246.342 -409.583 278.773 PRESSAVG: 41280000 55.0971 -7.80096 -10.051 -7.80096 -31.4565 -32.1797 -10.051 -32.1797 22.5731 GPRESSAVG: 41280000 54.1495 -8.4017 -6.94465 -9.04502 -30.7862 -31.9755 -9.32899 -32.1253 23.2129 TIMING: 41280000 CPU: 1004.99, 0.00915072/step Wall: 1004.99, 0.00915072/step, 22.1651 hours remaining, 3599.804688 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: 41280000 1882.4563 10334.0471 6878.5888 86.4719 -67817.0016 -601.8154 0.0000 0.0000 21951.5070 -27285.7460 310.2078 -49237.2530 -27113.6324 310.8680 183.2157 233.5576 311456.0722 15.4046 15.5254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41280000 PRESSURE: 41280500 -286.056 103.482 91.6265 103.482 -41.333 -98.4363 91.6265 -98.4363 39.9316 GPRESSURE: 41280500 -148.986 95.7083 -59.7392 254.221 -97.1578 -17.4114 290.669 -109.064 30.7811 PRESSAVG: 41280500 67.8796 -46.0715 -19.8991 -46.0715 -1.82837 -20.839 -19.8991 -20.839 -27.6386 GPRESSAVG: 41280500 69.9563 -47.6146 -20.8804 -44.1093 -4.90641 -20.2219 -21.5338 -22.9049 -27.2456 TIMING: 41280500 CPU: 1009.53, 0.00908725/step Wall: 1009.53, 0.00908725/step, 22.0101 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41280500 1932.0684 10339.0551 6899.3326 79.1176 -67727.4068 -717.9439 0.0000 0.0000 22137.1483 -27058.6288 312.8312 -49195.7771 -26877.0789 310.5060 -95.8190 -71.7876 310050.9921 12.8042 12.6014 LDB: ============= START OF LOAD BALANCING ============== 1011.48 LDB: ============== END OF LOAD BALANCING =============== 1011.48 LDB: =============== DONE WITH MIGRATION ================ 1011.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1011.85 LDB: Largest compute 914 load 0.037273 is 12.3% of average load 0.302866 LDB: Average compute 0.011368 is 3.8% of average load 0.302866 LDB: TIME 1011.85 LOAD: AVG 0.302866 MAX 0.327795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1011.85 LOAD: AVG 0.302866 MAX 0.327795 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1011.85 LOAD: AVG 0.302866 MAX 0.32099 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1011.86 LDB: =============== DONE WITH MIGRATION ================ 1011.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 41281000 -496.383 445.765 238.649 445.765 -685.939 -412.676 238.649 -412.676 -541.155 GPRESSURE: 41281000 -345.754 213.124 316.587 466.757 -835.255 -458.64 261.791 -402.644 -418.726 PRESSAVG: 41281000 -39.3492 -41.6056 13.4945 -41.6056 -15.4432 -10.3448 13.4945 -10.3448 -30.1239 GPRESSAVG: 41281000 -39.7694 -39.9052 13.0764 -42.8941 -15.9294 -9.21304 14.8606 -8.66624 -28.7208 TIMING: 41281000 CPU: 1014.08, 0.00908857/step Wall: 1014.08, 0.00908857/step, 22.012 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41281000 1928.8708 10410.5464 6871.7431 79.8815 -67961.5362 -622.1011 0.0000 0.0000 22154.1738 -27138.4217 313.0718 -49292.5955 -26955.3824 310.3443 -574.4925 -533.2449 310197.0498 -28.3054 -28.1399 PRESSURE: 41281500 212.223 174.312 347.122 174.312 31.1023 263.146 347.122 263.146 -290.561 GPRESSURE: 41281500 161.18 196.423 238.973 140.774 60.9374 209.718 120.839 238.838 -180.544 PRESSAVG: 41281500 101.31 -19.1394 32.3422 -19.1394 -60.9298 48.9905 32.3422 48.9905 -13.4154 GPRESSAVG: 41281500 102.957 -18.3522 31.2436 -18.2391 -62.5108 48.543 31.5857 49.7169 -12.866 TIMING: 41281500 CPU: 1018.61, 0.00907477/step Wall: 1018.61, 0.00907477/step, 21.9773 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41281500 1904.9926 10337.7410 6914.8272 88.8005 -67899.1445 -550.3398 0.0000 0.0000 22056.1283 -27146.9947 311.6863 -49203.1230 -26977.8363 310.4614 -15.7453 13.8580 310098.1988 8.9883 9.1934 PRESSURE: 41282000 173.576 -146.75 -191.086 -146.75 474.889 255.515 -191.086 255.515 -210.646 GPRESSURE: 41282000 161.807 -316.448 -110.523 -80.0013 458.433 209.709 -170.392 291.665 -103.011 PRESSAVG: 41282000 78.0077 -62.2795 72.1647 -62.2795 -12.221 12.1182 72.1647 12.1182 -0.376861 GPRESSAVG: 41282000 77.7285 -63.4173 70.4859 -60.2278 -10.5237 13.4638 71.2332 13.2626 0.794625 TIMING: 41282000 CPU: 1023.19, 0.00915076/step Wall: 1023.19, 0.00915076/step, 22.1601 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41282000 1811.3676 10186.2603 6882.8834 84.3513 -67628.7030 -624.6478 0.0000 0.0000 21974.5584 -27313.9299 310.5336 -49288.4883 -27140.4229 310.0995 145.9398 172.4097 311205.6616 21.8033 22.6665 LDB: ============= START OF LOAD BALANCING ============== 1026.04 LDB: ============== END OF LOAD BALANCING =============== 1026.04 LDB: =============== DONE WITH MIGRATION ================ 1026.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1026.4 LDB: Largest compute 650 load 0.035337 is 11.7% of average load 0.301689 LDB: Average compute 0.011345 is 3.8% of average load 0.301689 LDB: TIME 1026.41 LOAD: AVG 0.301689 MAX 0.325567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1026.41 LOAD: AVG 0.301689 MAX 0.325567 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1026.41 LOAD: AVG 0.301689 MAX 0.31971 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1026.41 LDB: =============== DONE WITH MIGRATION ================ 1026.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 41282500 29.5652 498.483 466.108 498.483 190.009 73.761 466.108 73.761 548.683 GPRESSURE: 41282500 134.794 581.249 253.643 387.689 200.151 203.529 304.484 119.805 512.64 PRESSAVG: 41282500 42.7128 15.3025 -35.3288 15.3025 -8.94972 -48.759 -35.3288 -48.759 20.8701 GPRESSAVG: 41282500 43.0178 15.2404 -35.102 13.25 -6.31058 -48.6805 -36.7898 -50.0183 20.0289 TIMING: 41282500 CPU: 1027.73, 0.0090872/step Wall: 1027.73, 0.0090872/step, 22.0049 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41282500 1855.9896 10271.6271 6793.1486 88.7272 -67921.5782 -489.5872 0.0000 0.0000 22058.1395 -27343.5333 311.7147 -49401.6729 -27163.1692 309.2913 256.0858 282.5283 310256.6443 18.2111 18.9121 PRESSURE: 41283000 -167.006 -457.963 -44.0544 -457.963 -47.6044 -63.1361 -44.0544 -63.1361 308.242 GPRESSURE: 41283000 -117.507 -398.79 -92.2685 -259.151 1.18358 27.4004 -117.401 19.9033 297.975 PRESSAVG: 41283000 -44.8756 -55.4847 -28.7325 -55.4847 39.1257 25.4485 -28.7325 25.4485 7.59851 GPRESSAVG: 41283000 -43.2715 -53.6873 -30.03 -55.5942 38.4828 25.4412 -29.5767 25.5961 6.58832 TIMING: 41283000 CPU: 1032.26, 0.00906225/step Wall: 1032.26, 0.00906225/step, 21.9432 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41283000 1836.9432 10263.9703 6842.4364 87.7612 -67571.6721 -606.0050 0.0000 0.0000 21874.2448 -27272.3212 309.1160 -49146.5660 -27092.4610 309.6660 31.2107 60.5506 311311.6868 0.6162 0.5999 PRESSURE: 41283500 -40.5855 18.3231 -328.747 18.3231 -145.192 266.882 -328.747 266.882 652.307 GPRESSURE: 41283500 82.654 39.5708 -249.472 -27.15 -85.3515 254.285 -389.25 371.359 475.292 PRESSAVG: 41283500 28.1565 -47.2014 -47.6594 -47.2014 33.3348 -33.5864 -47.6594 -33.5864 38.8364 GPRESSAVG: 41283500 28.5293 -45.9767 -46.4093 -46.4913 31.8978 -34.55 -48.8788 -34.8962 38.4682 TIMING: 41283500 CPU: 1036.82, 0.0091094/step Wall: 1036.82, 0.0091094/step, 22.0561 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41283500 1846.2394 10300.8800 6838.3811 80.8884 -67993.4077 -459.4350 0.0000 0.0000 22023.6624 -27362.7914 311.2275 -49386.4538 -27169.7748 310.9519 155.5098 157.5315 310403.7966 33.4426 32.9651 LDB: ============= START OF LOAD BALANCING ============== 1040.59 LDB: ============== END OF LOAD BALANCING =============== 1040.59 LDB: =============== DONE WITH MIGRATION ================ 1040.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1040.95 LDB: Largest compute 280 load 0.035915 is 11.9% of average load 0.301890 LDB: Average compute 0.011321 is 3.8% of average load 0.301890 LDB: TIME 1040.96 LOAD: AVG 0.30189 MAX 0.326277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1040.96 LOAD: AVG 0.30189 MAX 0.326277 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1040.96 LOAD: AVG 0.30189 MAX 0.31974 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1040.96 LDB: =============== DONE WITH MIGRATION ================ 1040.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41284000 527.121 -111.144 -355.775 -111.144 47.7727 -4.92316 -355.775 -4.92316 277.98 GPRESSURE: 41284000 432.299 -246.008 -394.842 -149.865 -12.4797 109.783 -332.685 101.596 532.627 PRESSAVG: 41284000 -21.9616 11.4442 -8.75912 11.4442 -39.804 -37.1926 -8.75912 -37.1926 7.52438 GPRESSAVG: 41284000 -22.692 10.9434 -8.43965 11.7172 -39.2878 -37.6015 -7.61903 -37.2926 8.8254 TIMING: 41284000 CPU: 1041.39, 0.00914822/step Wall: 1041.39, 0.00914822/step, 22.1488 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41284000 1836.1464 10263.8500 6931.0961 91.6611 -67423.2100 -737.0638 0.0000 0.0000 21935.7934 -27101.7268 309.9858 -49037.5203 -26923.7951 309.2905 284.2912 317.4823 311418.5784 -18.0804 -17.7181 PRESSURE: 41284500 261.776 30.6613 136.532 30.6613 178.99 261.267 136.532 261.267 61.5886 GPRESSURE: 41284500 217.742 42.4483 95.2803 180.295 135.704 75.2361 280.74 165.174 195.916 PRESSAVG: 41284500 46.1458 -55.2486 -24.1824 -55.2486 -26.499 -52.7265 -24.1824 -52.7265 1.40747 GPRESSAVG: 41284500 47.5429 -57.5176 -24.794 -54.4292 -27.3357 -52.5337 -25.2681 -52.4388 1.8292 TIMING: 41284500 CPU: 1046.01, 0.00923765/step Wall: 1046.01, 0.00923765/step, 22.3641 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41284500 1850.4404 10374.2149 6856.0033 89.9811 -67864.4484 -387.1811 0.0000 0.0000 21832.3057 -27248.6840 308.5233 -49080.9897 -27078.3509 309.7141 167.4517 183.1209 310927.1684 7.0181 7.3455 WRITING COORDINATES TO DCD FILE AT STEP 41285000 WRITING COORDINATES TO RESTART FILE AT STEP 41285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41285000 257.054 49.3119 -161.574 49.3119 -38.7156 402.003 -161.574 402.003 104.214 GPRESSURE: 41285000 212.831 40.4245 -200.397 -92.7544 -40.057 536.81 -331.91 512.75 129.005 PRESSAVG: 41285000 13.2926 -45.4836 2.96658 -45.4836 16.5783 -18.9364 2.96658 -18.9364 24.6667 GPRESSAVG: 41285000 13.3285 -44.9164 5.37451 -46.1433 16.8254 -20.8566 2.70946 -19.3748 23.8841 TIMING: 41285000 CPU: 1050.7, 0.00937032/step Wall: 1050.7, 0.00937032/step, 22.684 hours remaining, 3599.804688 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: 41285000 1900.8477 10389.8755 6853.6407 81.6495 -67507.9859 -724.5126 0.0000 0.0000 21775.8340 -27230.6512 307.7253 -49006.4853 -27068.2057 310.8488 107.5173 100.5929 310860.1401 18.1792 18.0127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41285000 LDB: ============= START OF LOAD BALANCING ============== 1055.46 LDB: ============== END OF LOAD BALANCING =============== 1055.46 LDB: =============== DONE WITH MIGRATION ================ 1055.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1055.83 LDB: Largest compute 2533 load 0.036958 is 12.2% of average load 0.301804 LDB: Average compute 0.011330 is 3.8% of average load 0.301804 LDB: TIME 1055.83 LOAD: AVG 0.301804 MAX 0.331965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1055.83 LOAD: AVG 0.301804 MAX 0.331965 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1055.84 LOAD: AVG 0.301804 MAX 0.319892 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1055.84 LDB: =============== DONE WITH MIGRATION ================ 1055.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 41285500 146.382 339.854 -126.313 339.854 279.485 -29.4306 -126.313 -29.4306 200.741 GPRESSURE: 41285500 214.764 209.458 -101.668 289.246 248.978 -163.829 -340.019 25.2705 152.818 PRESSAVG: 41285500 38.7176 -15.8227 -38.8253 -15.8227 -21.9374 -37.8621 -38.8253 -37.8621 -35.3488 GPRESSAVG: 41285500 40.6049 -16.1895 -38.2478 -15.4915 -23.321 -36.0316 -39.7135 -38.6179 -35.9032 TIMING: 41285500 CPU: 1055.35, 0.0093076/step Wall: 1055.35, 0.0093076/step, 22.5308 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41285500 1876.4154 10324.9224 6846.6131 73.2640 -67765.8472 -489.3093 0.0000 0.0000 21906.0229 -27227.9188 309.5651 -49133.9417 -27059.7537 310.1422 208.8697 205.5197 311607.8967 -6.1895 -6.2064 PRESSURE: 41286000 89.0199 26.1168 -234.378 26.1168 -421.152 -517.046 -234.378 -517.046 292.398 GPRESSURE: 41286000 7.19974 35.2559 -323.579 -14.4386 -288.752 -522.348 -40.9359 -497.13 333.864 PRESSAVG: 41286000 82.9034 11.3761 -30.9131 11.3761 -14.2111 -3.51314 -30.9131 -3.51314 -0.864036 GPRESSAVG: 41286000 79.7586 11.5301 -29.5869 11.7657 -13.2066 -3.87949 -30.3583 -2.90475 1.2791 TIMING: 41286000 CPU: 1059.87, 0.00904651/step Wall: 1059.87, 0.00904651/step, 21.8976 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41286000 1904.4658 10144.5060 6798.0914 84.5709 -67314.1847 -638.8668 0.0000 0.0000 21967.0973 -27054.3202 310.4281 -49021.4175 -26878.6995 309.9928 -13.2448 17.4372 312337.2779 22.6094 22.6104 PRESSURE: 41286500 245.684 -246.233 -271.658 -246.233 -79.9117 27.0568 -271.658 27.0568 383.503 GPRESSURE: 41286500 310.938 -384.773 -404.969 -130.526 -35.0618 -84.2096 -23.7216 -66.199 364.936 PRESSAVG: 41286500 83.021 24.8964 -10.641 24.8964 -76.806 28.3285 -10.641 28.3285 -27.9947 GPRESSAVG: 41286500 83.7847 24.84 -13.7646 24.1759 -76.9565 29.2037 -10.3637 27.1654 -28.081 TIMING: 41286500 CPU: 1064.41, 0.00907556/step Wall: 1064.41, 0.00907556/step, 21.9666 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41286500 1815.9417 10470.2733 6803.9608 82.5233 -67567.7060 -741.3034 0.0000 0.0000 21989.6016 -27146.7087 310.7462 -49136.3103 -26973.8627 310.7671 183.0917 213.6040 311175.8628 -7.2599 -7.0843 LDB: ============= START OF LOAD BALANCING ============== 1070.02 LDB: ============== END OF LOAD BALANCING =============== 1070.02 LDB: =============== DONE WITH MIGRATION ================ 1070.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1070.39 LDB: Largest compute 650 load 0.035463 is 11.7% of average load 0.302011 LDB: Average compute 0.011325 is 3.7% of average load 0.302011 LDB: TIME 1070.39 LOAD: AVG 0.302011 MAX 0.328861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1070.39 LOAD: AVG 0.302011 MAX 0.328861 PROXIES: TOTAL 1130 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1070.4 LOAD: AVG 0.302011 MAX 0.32003 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1070.4 LDB: =============== DONE WITH MIGRATION ================ 1070.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41287000 278.317 -201.434 -369.395 -201.434 399.055 219.805 -369.395 219.805 231.933 GPRESSURE: 41287000 268.026 -528.39 -113.927 -145.061 379.142 305.506 -184.188 189.833 327.566 PRESSAVG: 41287000 81.3709 -17.7819 -1.23007 -17.7819 -28.0876 -17.2089 -1.23007 -17.2089 14.663 GPRESSAVG: 41287000 83.4686 -18.2884 -2.92077 -17.6902 -28.8001 -18.0669 1.01815 -16.6893 15.6603 TIMING: 41287000 CPU: 1069, 0.0091697/step Wall: 1069, 0.0091697/step, 22.1932 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41287000 1725.3749 10278.2973 6947.1666 85.9846 -67707.5914 -607.3177 0.0000 0.0000 21995.9017 -27282.1839 310.8352 -49278.0856 -27109.0504 309.9584 303.1016 324.9114 311250.8846 22.6487 23.4429 PRESSURE: 41287500 88.8165 22.8034 -178.991 22.8034 -120.58 -205.553 -178.991 -205.553 483.812 GPRESSURE: 41287500 130.774 264.132 21.1302 74.8701 -12.3934 -237.991 -249.916 -255.907 334.491 PRESSAVG: 41287500 24.0696 -9.30263 -6.85447 -9.30263 -66.1398 -72.4086 -6.85447 -72.4086 14.4347 GPRESSAVG: 41287500 24.1745 -10.5181 -6.17388 -9.04028 -64.9538 -71.3598 -7.57823 -72.4543 13.535 TIMING: 41287500 CPU: 1073.52, 0.00905129/step Wall: 1073.52, 0.00905129/step, 21.9054 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41287500 1862.6150 10344.3593 6910.3408 101.5329 -67688.5775 -591.0969 0.0000 0.0000 22036.8627 -27023.9637 311.4140 -49060.8264 -26855.4834 310.2590 150.6826 150.9574 311771.6382 -9.2119 -9.0814 PRESSURE: 41288000 456.692 368.061 137.596 368.061 237.005 -509.504 137.596 -509.504 639.309 GPRESSURE: 41288000 488.695 411.261 47.6948 128.802 311.927 -357.34 28.649 -599.362 618.583 PRESSAVG: 41288000 51.8129 -36.1979 -80.6196 -36.1979 6.37628 -16.0156 -80.6196 -16.0156 -2.57029 GPRESSAVG: 41288000 52.1718 -34.6585 -80.6989 -37.1928 6.7542 -14.3758 -78.4685 -14.2665 -3.01879 TIMING: 41288000 CPU: 1078.09, 0.00913596/step Wall: 1078.09, 0.00913596/step, 22.109 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41288000 1886.4320 10257.1727 6855.4215 96.3841 -67581.2219 -518.9567 0.0000 0.0000 21778.8663 -27225.9020 307.7682 -49004.7683 -27047.8496 311.3517 444.3356 473.0684 311637.8439 18.5396 18.6357 PRESSURE: 41288500 143.048 -137.489 164.946 -137.489 -315.759 -229.142 164.946 -229.142 -8.82791 GPRESSURE: 41288500 196.859 -32.5479 62.7575 -16.112 -278.274 -231.437 152.138 -193.026 -89.7962 PRESSAVG: 41288500 16.8334 -2.77872 -80.5502 -2.77872 -8.97667 -63.6879 -80.5502 -63.6879 42.26 GPRESSAVG: 41288500 18.409 -1.02356 -82.0738 -4.64077 -10.6745 -65.9388 -81.905 -59.7131 40.7007 TIMING: 41288500 CPU: 1082.64, 0.00910716/step Wall: 1082.64, 0.00910716/step, 22.0381 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41288500 1876.5237 10232.0535 6861.7939 84.1073 -67609.9240 -734.8165 0.0000 0.0000 21906.5795 -27383.6826 309.5729 -49290.2621 -27205.6264 309.1556 -60.5130 -57.0703 311251.2805 16.7056 16.1451 LDB: ============= START OF LOAD BALANCING ============== 1084.59 LDB: ============== END OF LOAD BALANCING =============== 1084.59 LDB: =============== DONE WITH MIGRATION ================ 1084.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1084.96 LDB: Largest compute 139 load 0.035588 is 11.8% of average load 0.302255 LDB: Average compute 0.011336 is 3.8% of average load 0.302255 LDB: TIME 1084.97 LOAD: AVG 0.302255 MAX 0.331105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1084.97 LOAD: AVG 0.302255 MAX 0.331105 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1084.97 LOAD: AVG 0.302255 MAX 0.319802 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1084.97 LDB: =============== DONE WITH MIGRATION ================ 1084.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41289000 367.959 -86.1309 -83.1896 -86.1309 -184.859 78.1741 -83.1896 78.1741 155.203 GPRESSURE: 41289000 399.469 -280.474 -193.347 -231.79 -92.0195 142.179 14.3423 351.949 131.256 PRESSAVG: 41289000 10.1682 -32.4646 30.1414 -32.4646 -55.7585 -57.7247 30.1414 -57.7247 12.0208 GPRESSAVG: 41289000 11.1785 -33.5804 31.0781 -34.5578 -54.9175 -56.6774 32.4181 -58.5399 13.108 TIMING: 41289000 CPU: 1087.2, 0.00911425/step Wall: 1087.2, 0.00911425/step, 22.054 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41289000 1867.5851 10438.4495 6819.8260 92.0466 -67502.6131 -856.1236 0.0000 0.0000 22051.3140 -27089.5155 311.6183 -49140.8295 -26919.1888 309.4269 112.7680 146.2353 311311.4649 -11.1898 -10.2103 PRESSURE: 41289500 -353.523 30.832 363.154 30.832 -186.494 -121.124 363.154 -121.124 -139.257 GPRESSURE: 41289500 -217.647 -57.9139 421.527 -89.7285 -30.5015 35.6978 443.041 -8.30531 -324.697 PRESSAVG: 41289500 28.1084 -27.4187 34.0049 -27.4187 -21.1653 -68.3835 34.0049 -68.3835 -18.9265 GPRESSAVG: 41289500 29.2833 -27.8561 34.331 -28.3238 -21.4 -68.8526 32.3291 -67.6853 -16.5258 TIMING: 41289500 CPU: 1091.76, 0.00912017/step Wall: 1091.76, 0.00912017/step, 22.067 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41289500 1848.0885 10264.3737 6856.8472 70.2780 -67404.8452 -864.5919 0.0000 0.0000 22110.8075 -27119.0422 312.4590 -49229.8498 -26937.7358 311.6689 -226.4245 -190.9483 310356.7534 -3.9944 -2.8808 WRITING COORDINATES TO DCD FILE AT STEP 41290000 WRITING COORDINATES TO RESTART FILE AT STEP 41290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41290000 163.465 524.579 35.2335 524.579 472.154 -222.105 35.2335 -222.105 -588.576 GPRESSURE: 41290000 186.563 546.891 -11.2148 431.65 567.327 -59.7742 21.3044 -132.487 -613.948 PRESSAVG: 41290000 24.9418 -66.378 88.7804 -66.378 -5.44512 -9.22393 88.7804 -9.22393 -33.063 GPRESSAVG: 41290000 25.5353 -66.0099 86.2256 -66.8193 -4.69245 -8.08054 90.3726 -9.46492 -32.6258 TIMING: 41290000 CPU: 1096.34, 0.00915795/step Wall: 1096.34, 0.00915795/step, 22.1572 hours remaining, 3599.804688 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: 41290000 1805.6449 10258.6586 6796.2229 86.3212 -67594.7160 -844.3245 0.0000 0.0000 22140.6299 -27351.5630 312.8804 -49492.1929 -27184.4834 309.8815 15.6808 46.6471 311221.1173 -4.5221 -3.9276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41290000 LDB: ============= START OF LOAD BALANCING ============== 1099.21 LDB: ============== END OF LOAD BALANCING =============== 1099.21 LDB: =============== DONE WITH MIGRATION ================ 1099.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1099.57 LDB: Largest compute 2967 load 0.036653 is 12.1% of average load 0.302781 LDB: Average compute 0.011330 is 3.7% of average load 0.302781 LDB: TIME 1099.58 LOAD: AVG 0.302781 MAX 0.32532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1099.58 LOAD: AVG 0.302781 MAX 0.32532 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1099.58 LOAD: AVG 0.302781 MAX 0.320127 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1099.58 LDB: =============== DONE WITH MIGRATION ================ 1099.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41290500 -349.423 33.5111 187.366 33.5111 -251.415 -75.0132 187.366 -75.0132 -561.347 GPRESSURE: 41290500 -187.803 27.1809 152.948 9.74372 -370.137 -125.776 -40.8514 -54.6813 -585.959 PRESSAVG: 41290500 38.7178 -26.0708 21.6536 -26.0708 -24.6331 0.445115 21.6536 0.445115 -15.8495 GPRESSAVG: 41290500 39.8712 -24.7522 21.7887 -26.9844 -23.945 -0.943154 19.928 -1.52369 -16.912 TIMING: 41290500 CPU: 1100.93, 0.00917617/step Wall: 1100.93, 0.00917617/step, 22.1999 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41290500 1878.1638 10474.3411 6825.1988 73.1631 -67448.2082 -690.2925 0.0000 0.0000 21746.3091 -27141.3249 307.3081 -48887.6340 -26975.2618 309.5111 -387.3949 -381.2997 312627.4113 -0.5882 -0.3286 PRESSURE: 41291000 -283.937 104.997 -60.5675 104.997 366.361 82.2114 -60.5675 82.2114 -92.5488 GPRESSURE: 41291000 -316.065 88.0802 -150.749 196.14 485.967 13.4963 153.039 -129.015 -114.442 PRESSAVG: 41291000 43.5191 21.0608 3.86471 21.0608 -34.0866 -7.86823 3.86471 -7.86823 8.15227 GPRESSAVG: 41291000 40.7679 19.8947 2.67273 20.2333 -33.5416 -7.87765 5.99464 -9.18502 6.52333 TIMING: 41291000 CPU: 1105.49, 0.00912099/step Wall: 1105.49, 0.00912099/step, 22.0652 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41291000 1874.7245 10216.6063 6837.5897 93.3011 -67689.0234 -620.1031 0.0000 0.0000 22122.4409 -27164.4641 312.6234 -49286.9050 -26990.2427 309.9793 -3.3750 18.4867 311257.2405 5.8616 4.5832 PRESSURE: 41291500 -725.341 -104.633 -170.323 -104.633 -422.15 59.7076 -170.323 59.7076 -290.149 GPRESSURE: 41291500 -629.772 227.428 -191.399 -53.582 -352.463 -13.2311 -41.1258 -101.106 -384.553 PRESSAVG: 41291500 -15.9573 28.8491 -12.9368 28.8491 1.06636 -74.2435 -12.9368 -74.2435 11.4484 GPRESSAVG: 41291500 -17.2799 31.347 -14.5303 29.6769 2.54917 -74.8057 -11.4357 -75.4769 11.2171 TIMING: 41291500 CPU: 1110.01, 0.00904632/step Wall: 1110.01, 0.00904632/step, 21.8833 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41291500 1940.4863 10179.6466 6872.1879 83.4294 -67568.7456 -783.0270 0.0000 0.0000 22099.4669 -27176.5556 312.2987 -49276.0225 -27007.7639 309.9717 -479.2130 -455.5959 313380.0143 -1.1475 -1.1712 LDB: ============= START OF LOAD BALANCING ============== 1113.77 LDB: ============== END OF LOAD BALANCING =============== 1113.77 LDB: =============== DONE WITH MIGRATION ================ 1113.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1114.14 LDB: Largest compute 914 load 0.036639 is 12.1% of average load 0.301708 LDB: Average compute 0.011316 is 3.8% of average load 0.301708 LDB: TIME 1114.14 LOAD: AVG 0.301708 MAX 0.326564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1114.14 LOAD: AVG 0.301708 MAX 0.326564 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1114.14 LOAD: AVG 0.301708 MAX 0.319548 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1114.14 LDB: =============== DONE WITH MIGRATION ================ 1114.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 41292000 12.2297 -347.895 -57.4356 -347.895 610.589 -73.2966 -57.4356 -73.2966 305.265 GPRESSURE: 41292000 -38.8271 -384.274 18.2773 -452.807 602.743 -105.091 -99.5306 -51.4281 370.933 PRESSAVG: 41292000 30.3793 -0.0964072 -20.747 -0.0964072 -21.4904 62.8697 -20.747 62.8697 2.25479 GPRESSAVG: 41292000 30.7628 0.797014 -20.3118 -1.29124 -24.1694 62.2919 -21.692 62.9171 3.41759 TIMING: 41292000 CPU: 1114.54, 0.00905816/step Wall: 1114.54, 0.00905816/step, 21.9107 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41292000 1864.2193 10460.3073 6863.6608 97.1714 -67832.3882 -441.2585 0.0000 0.0000 21750.8129 -27237.4750 307.3717 -48988.2880 -27066.4873 310.6590 309.3612 311.6162 312310.5926 3.7146 3.3370 PRESSURE: 41292500 1019.8 500.513 -175.554 500.513 -256.702 -251.225 -175.554 -251.225 371.165 GPRESSURE: 41292500 1070.77 487.363 -91.4102 639.056 -75.1868 -370.316 -238.479 39.2404 197.954 PRESSAVG: 41292500 34.6991 -14.4726 9.24851 -14.4726 -54.0453 -1.25827 9.24851 -1.25827 -13.1835 GPRESSAVG: 41292500 35.7588 -12.5699 8.94633 -17.6023 -55.5846 -2.62549 10.898 -2.8326 -12.8284 TIMING: 41292500 CPU: 1119.08, 0.00908601/step Wall: 1119.08, 0.00908601/step, 21.9768 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41292500 1903.4348 10482.9557 6899.7011 85.7340 -67924.3747 -508.4068 0.0000 0.0000 21942.2023 -27118.7535 310.0763 -49060.9559 -26956.4701 310.5673 378.0874 397.8471 312986.3028 -10.8432 -10.8847 PRESSURE: 41293000 -390.531 234.612 91.0642 234.612 -649.377 6.6173 91.0642 6.6173 458.624 GPRESSURE: 41293000 -260.359 110.462 102.243 455.109 -488.416 132.918 -125.501 66.6249 253.584 PRESSAVG: 41293000 68.4901 98.3877 -16.7485 98.3877 -36.5215 -42.7084 -16.7485 -42.7084 9.22516 GPRESSAVG: 41293000 66.7707 97.8722 -15.5899 98.0992 -36.8101 -42.5263 -17.3201 -44.1523 8.34791 TIMING: 41293000 CPU: 1123.64, 0.00910643/step Wall: 1123.64, 0.00910643/step, 22.0249 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41293000 1851.4191 10303.4307 6842.9026 78.3228 -67893.4620 -365.9913 0.0000 0.0000 21880.0436 -27303.3346 309.1979 -49183.3782 -27123.8939 310.3034 -193.7614 -165.0636 313732.0077 13.7313 12.7695 LDB: ============= START OF LOAD BALANCING ============== 1128.33 LDB: ============== END OF LOAD BALANCING =============== 1128.33 LDB: =============== DONE WITH MIGRATION ================ 1128.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1128.7 LDB: Largest compute 100 load 0.035501 is 11.7% of average load 0.303002 LDB: Average compute 0.011343 is 3.7% of average load 0.303002 LDB: TIME 1128.7 LOAD: AVG 0.303002 MAX 0.327935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1128.7 LOAD: AVG 0.303002 MAX 0.327935 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1128.7 LOAD: AVG 0.303002 MAX 0.321115 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1128.71 LDB: =============== DONE WITH MIGRATION ================ 1128.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41293500 -286.702 428.001 133.462 428.001 -592.692 173.482 133.462 173.482 93.6621 GPRESSURE: 41293500 -244.095 170.815 278.481 421.233 -426.521 186.954 273.21 5.8024 -17.2363 PRESSAVG: 41293500 65.0775 -26.9955 30.5645 -26.9955 -98.21 10.4 30.5645 10.4 4.67106 GPRESSAVG: 41293500 64.204 -24.4916 29.2823 -26.8995 -98.325 10.0338 31.0626 11.0755 4.73311 TIMING: 41293500 CPU: 1128.22, 0.00916416/step Wall: 1128.22, 0.00916416/step, 22.1633 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41293500 1888.4616 10284.2000 6811.3023 82.9083 -67680.3916 -730.9546 0.0000 0.0000 21971.3479 -27373.1262 310.4882 -49344.4741 -27202.5713 310.4178 -261.9104 -229.2841 311477.1455 -9.4871 -9.7960 PRESSURE: 41294000 -670.188 -343.454 142.301 -343.454 394.496 -206.519 142.301 -206.519 -317.313 GPRESSURE: 41294000 -520.9 -310.996 -82.4395 -281.729 434.691 -116.218 223.096 -290.641 -362.801 PRESSAVG: 41294000 46.9045 9.25677 47.4388 9.25677 -47.8803 -4.62532 47.4388 -4.62532 -15.4605 GPRESSAVG: 41294000 46.8896 9.22837 48.7815 10.5504 -46.9452 -5.69465 45.3258 -4.64836 -15.7904 TIMING: 41294000 CPU: 1132.75, 0.00906926/step Wall: 1132.75, 0.00906926/step, 21.9325 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41294000 1864.2498 10457.1092 6855.6646 89.8817 -67598.0933 -744.2688 0.0000 0.0000 22112.6631 -26962.7938 312.4852 -49075.4568 -26790.1002 311.3732 -197.6687 -149.6704 311264.7247 -5.4788 -5.2820 PRESSURE: 41294500 -872.87 217.6 311.462 217.6 -686.291 247.205 311.462 247.205 236.952 GPRESSURE: 41294500 -692.577 138.099 286.391 313.705 -710.319 342.084 404.76 126.918 130.301 PRESSAVG: 41294500 40.005 2.5066 38.6094 2.5066 -46.5159 -73.8051 38.6094 -73.8051 38.733 GPRESSAVG: 41294500 40.1337 2.46185 36.9415 1.124 -45.8792 -73.233 39.8648 -75.6369 39.1061 TIMING: 41294500 CPU: 1137.32, 0.00912819/step Wall: 1137.32, 0.00912819/step, 22.0737 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41294500 1935.3624 10354.5868 6831.7904 91.9740 -67574.7053 -752.4930 0.0000 0.0000 21739.7402 -27373.7445 307.2152 -49113.4847 -27197.4279 310.4332 -440.7367 -424.1986 313262.9143 10.7407 11.1202 LDB: ============= START OF LOAD BALANCING ============== 1142.92 LDB: ============== END OF LOAD BALANCING =============== 1142.92 LDB: =============== DONE WITH MIGRATION ================ 1142.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1143.29 LDB: Largest compute 2511 load 0.037015 is 12.2% of average load 0.302650 LDB: Average compute 0.011326 is 3.7% of average load 0.302650 LDB: TIME 1143.29 LOAD: AVG 0.30265 MAX 0.332669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1143.3 LOAD: AVG 0.30265 MAX 0.332669 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1143.3 LOAD: AVG 0.30265 MAX 0.32071 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1143.3 LDB: =============== DONE WITH MIGRATION ================ 1143.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41295000 WRITING COORDINATES TO RESTART FILE AT STEP 41295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41295000 -162.409 263.078 -180.008 263.078 -494.645 37.8702 -180.008 37.8702 -514.137 GPRESSURE: 41295000 -230.394 366.123 -163.042 98.8065 -370.545 68.2621 -230.713 -80.6238 -544.76 PRESSAVG: 41295000 -2.14914 75.0774 -6.91801 75.0774 -57.7891 39.4583 -6.91801 39.4583 6.14162 GPRESSAVG: 41295000 -2.78437 78.0813 -7.06654 74.7793 -55.9962 39.809 -7.59587 38.9205 7.08644 TIMING: 41295000 CPU: 1141.91, 0.00918476/step Wall: 1141.91, 0.00918476/step, 22.2093 hours remaining, 3599.804688 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: 41295000 1857.6489 10390.7269 6885.0361 82.4803 -67927.8244 -628.2532 0.0000 0.0000 21787.5559 -27552.6294 307.8910 -49340.1853 -27385.7714 309.0410 -390.3970 -381.8993 311634.2562 -17.9322 -17.2314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41295000 PRESSURE: 41295500 254.896 189.739 -245.77 189.739 35.5732 -168.861 -245.77 -168.861 -115.278 GPRESSURE: 41295500 311.145 308.258 -310.756 192.305 129.452 -113.479 -173.408 -120.376 -229.265 PRESSAVG: 41295500 -62.1349 -4.78851 70.0246 -4.78851 1.83174 -24.4211 70.0246 -24.4211 12.5018 GPRESSAVG: 41295500 -60.0977 -6.18057 68.8694 -5.13535 -0.629174 -21.8479 69.8275 -24.7278 11.7242 TIMING: 41295500 CPU: 1146.47, 0.00912257/step Wall: 1146.47, 0.00912257/step, 22.0576 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41295500 1876.0825 10377.9486 6843.8197 81.4932 -67663.4573 -667.2752 0.0000 0.0000 21936.7614 -27214.6270 309.9995 -49151.3885 -27039.1732 309.4796 58.3971 70.4439 312211.1775 -15.9338 -16.3342 PRESSURE: 41296000 743.705 -40.0991 65.7059 -40.0991 -352.337 87.0586 65.7059 87.0586 -95.4126 GPRESSURE: 41296000 490.362 21.5176 99.2195 -71.9574 -196.864 -16.742 51.4031 87.4811 24.9859 PRESSAVG: 41296000 -20.7574 20.6079 43.7098 20.6079 -50.7858 -39.2279 43.7098 -39.2279 -24.2198 GPRESSAVG: 41296000 -20.6499 21.812 44.2066 20.717 -51.6322 -39.0665 42.248 -39.8455 -24.4789 TIMING: 41296000 CPU: 1151.02, 0.00909057/step Wall: 1151.02, 0.00909058/step, 21.979 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41296000 1884.4206 10410.1519 6863.9156 80.9793 -67981.3135 -455.4810 0.0000 0.0000 21588.2817 -27609.0454 305.0749 -49197.3271 -27438.1208 309.0054 98.6518 106.1614 311092.9055 -31.9210 -32.2537 PRESSURE: 41296500 -3.3917 -87.1816 -421.114 -87.1816 -123.437 -87.4241 -421.114 -87.4241 -29.056 GPRESSURE: 41296500 -46.0745 65.3004 -505.311 -129.436 -190.424 62.2044 -477.881 200.789 94.6214 PRESSAVG: 41296500 -42.7532 -3.0832 -31.9126 -3.0832 -34.1506 52.312 -31.9126 52.312 9.56872 GPRESSAVG: 41296500 -43.1189 -1.79034 -32.6736 -1.81639 -33.2069 51.9969 -31.6115 52.3144 10.0483 TIMING: 41296500 CPU: 1155.59, 0.00914551/step Wall: 1155.59, 0.00914551/step, 22.1105 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41296500 1930.0169 10336.9507 6902.6460 73.9204 -68195.1768 -491.6801 0.0000 0.0000 21940.2485 -27503.0744 310.0487 -49443.3229 -27335.2181 308.3328 -51.9617 -47.2925 311579.5896 -22.4451 -22.0925 LDB: ============= START OF LOAD BALANCING ============== 1157.54 LDB: ============== END OF LOAD BALANCING =============== 1157.54 LDB: =============== DONE WITH MIGRATION ================ 1157.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1157.91 LDB: Largest compute 280 load 0.035149 is 11.7% of average load 0.301624 LDB: Average compute 0.011317 is 3.8% of average load 0.301624 LDB: TIME 1157.91 LOAD: AVG 0.301624 MAX 0.327733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1157.91 LOAD: AVG 0.301624 MAX 0.327733 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1157.92 LOAD: AVG 0.301624 MAX 0.319101 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1157.92 LDB: =============== DONE WITH MIGRATION ================ 1157.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41297000 -0.684159 3.43906 73.8096 3.43906 16.4803 355.184 73.8096 355.184 161.238 GPRESSURE: 41297000 22.8525 -121.394 62.832 -78.7745 -50.353 382.432 261.136 390.335 223.589 PRESSAVG: 41297000 -45.7886 -28.2434 -38.9878 -28.2434 10.686 -1.485 -38.9878 -1.485 38.7841 GPRESSAVG: 41297000 -45.0878 -27.0396 -39.8586 -27.9821 11.8919 -2.03152 -37.8264 -0.26814 38.4153 TIMING: 41297000 CPU: 1160.12, 0.00906886/step Wall: 1160.12, 0.00906886/step, 21.924 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41297000 1848.5183 10257.1545 6902.6193 84.4145 -67780.5143 -572.8492 0.0000 0.0000 21780.0512 -27480.6057 307.7849 -49260.6569 -27308.1531 308.5836 59.0113 65.3629 311930.9767 1.2272 1.7398 PRESSURE: 41297500 55.7217 -264.673 82.4312 -264.673 -194.957 -398.829 82.4312 -398.829 -176.701 GPRESSURE: 41297500 -23.5139 -291.153 -6.3579 -391.779 -108.22 -316.39 32.3201 -325.218 -121.673 PRESSAVG: 41297500 -47.8574 7.39953 -10.5137 7.39953 5.36895 33.4331 -10.5137 33.4331 -16.8749 GPRESSAVG: 41297500 -46.8082 7.82999 -9.06009 7.82369 6.78027 33.7847 -12.7108 34.0295 -13.8692 TIMING: 41297500 CPU: 1164.68, 0.00911359/step Wall: 1164.68, 0.00911359/step, 22.0308 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41297500 1895.4995 10337.9356 6841.1835 73.4111 -67603.1705 -749.8354 0.0000 0.0000 21836.3632 -27368.6130 308.5807 -49204.9762 -27184.9798 308.9081 -105.3121 -84.4690 311334.7373 -19.7878 -17.9657 PRESSURE: 41298000 -476.343 -100.774 -194.935 -100.774 135.431 109.337 -194.935 109.337 -15.103 GPRESSURE: 41298000 -380.696 -167.13 -51.2798 -129.357 -53.3546 11.3383 -101.476 161.091 93.5378 PRESSAVG: 41298000 -14.9537 28.7791 -21.7865 28.7791 -63.529 -43.4448 -21.7865 -43.4448 -17.4906 GPRESSAVG: 41298000 -15.0087 28.5327 -21.3438 30.8758 -61.1181 -42.104 -19.0244 -45.2598 -18.881 TIMING: 41298000 CPU: 1169.24, 0.00910942/step Wall: 1169.24, 0.00910942/step, 22.0195 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41298000 1882.3340 10351.2430 6812.1460 86.8867 -67636.5296 -518.7898 0.0000 0.0000 22010.0044 -27012.7054 311.0345 -49022.7098 -26833.9928 310.8479 -118.6714 -113.5044 313712.8186 -31.9911 -31.6693 LDB: ============= START OF LOAD BALANCING ============== 1172.09 LDB: ============== END OF LOAD BALANCING =============== 1172.09 LDB: =============== DONE WITH MIGRATION ================ 1172.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1172.46 LDB: Largest compute 2598 load 0.035136 is 11.6% of average load 0.301955 LDB: Average compute 0.011336 is 3.8% of average load 0.301955 LDB: TIME 1172.46 LOAD: AVG 0.301955 MAX 0.328051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1172.46 LOAD: AVG 0.301955 MAX 0.328051 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1172.46 LOAD: AVG 0.301955 MAX 0.319896 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1172.47 LDB: =============== DONE WITH MIGRATION ================ 1172.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 41298500 -258.552 13.0941 77.6157 13.0941 5.66841 -72.3573 77.6157 -72.3573 17.0388 GPRESSURE: 41298500 -45.2853 72.9993 -48.4933 -66.8542 16.3455 -2.34989 -96.0853 -164.233 -205.921 PRESSAVG: 41298500 84.0975 5.23715 -53.5443 5.23715 -47.6727 -1.78896 -53.5443 -1.78896 -42.6412 GPRESSAVG: 41298500 83.2322 2.78312 -54.8615 5.27933 -48.3883 -3.65789 -54.3509 -2.37468 -42.5833 TIMING: 41298500 CPU: 1173.78, 0.00908896/step Wall: 1173.78, 0.00908896/step, 21.9688 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41298500 1838.7587 10211.2852 6898.4953 74.3945 -67819.6809 -591.8248 0.0000 0.0000 22070.3771 -27318.1947 311.8876 -49388.5718 -27149.7721 311.0815 -78.6150 -78.2870 310762.6504 -2.0721 -2.5798 PRESSURE: 41299000 -38.3632 21.7811 -77.7373 21.7811 -234.72 245.898 -77.7373 245.898 424.942 GPRESSURE: 41299000 175.306 74.0691 61.46 92.805 -311.179 161.213 -21.2138 56.9435 363.322 PRESSAVG: 41299000 -30.6834 -2.90418 -16.3846 -2.90418 10.9972 -14.1347 -16.3846 -14.1347 57.4165 GPRESSAVG: 41299000 -31.6508 -1.30631 -14.7658 -1.68679 10.8891 -10.7921 -16.0198 -11.9022 57.895 TIMING: 41299000 CPU: 1178.31, 0.00906523/step Wall: 1178.31, 0.00906523/step, 21.9102 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41299000 1798.1972 10371.4241 6864.2498 78.2526 -67612.6069 -699.8462 0.0000 0.0000 21861.4451 -27338.8843 308.9351 -49200.3294 -27169.1791 310.4011 50.6196 75.8164 312126.1120 12.5768 12.3778 PRESSURE: 41299500 -252.05 124.909 93.6587 124.909 -168.202 32.5075 93.6587 32.5075 430.889 GPRESSURE: 41299500 -340.866 56.8353 93.2989 -160.486 9.78023 31.7468 13.3341 30.073 461.088 PRESSAVG: 41299500 -4.83705 24.813 18.1544 24.813 32.9473 36.0597 18.1544 36.0597 8.46602 GPRESSAVG: 41299500 -4.71628 23.6342 16.9961 24.7055 31.4216 35.3203 17.2069 35.6618 9.30522 TIMING: 41299500 CPU: 1182.88, 0.00913432/step Wall: 1182.88, 0.00913432/step, 22.0759 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41299500 1896.7107 10458.0229 6889.9010 83.1139 -67783.4375 -566.7802 0.0000 0.0000 21961.5606 -27060.9086 310.3499 -49022.4692 -26887.6392 310.4695 3.5458 43.3340 311857.8815 12.1921 12.0035 LDB: ============= START OF LOAD BALANCING ============== 1186.68 LDB: ============== END OF LOAD BALANCING =============== 1186.68 LDB: =============== DONE WITH MIGRATION ================ 1186.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1187.05 LDB: Largest compute 2492 load 0.035676 is 11.8% of average load 0.301984 LDB: Average compute 0.011353 is 3.8% of average load 0.301984 LDB: TIME 1187.06 LOAD: AVG 0.301984 MAX 0.332574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1187.06 LOAD: AVG 0.301984 MAX 0.332574 PROXIES: TOTAL 1128 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1187.06 LOAD: AVG 0.301984 MAX 0.32004 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1187.06 LDB: =============== DONE WITH MIGRATION ================ 1187.07 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41300000 WRITING COORDINATES TO RESTART FILE AT STEP 41300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41300000 106.694 -185.22 141.818 -185.22 -351.753 276.345 141.818 276.345 -160.736 GPRESSURE: 41300000 -4.87325 -268.223 43.9877 -289.9 -310.358 293.469 -3.346 270.11 -53.8348 PRESSAVG: 41300000 -19.0616 -0.361642 -51.8506 -0.361642 -54.345 30.9304 -51.8506 30.9304 -4.41891 GPRESSAVG: 41300000 -18.9658 -1.8749 -51.7782 -1.17395 -53.8872 31.5536 -50.8353 31.3736 -4.27552 TIMING: 41300000 CPU: 1187.53, 0.00929485/step Wall: 1187.53, 0.00929485/step, 22.4626 hours remaining, 3599.804688 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: 41300000 1856.0733 10338.0050 6844.4148 81.1228 -67783.6274 -520.9218 0.0000 0.0000 21976.2276 -27208.7057 310.5572 -49184.9333 -27037.3997 310.3507 -135.2650 -123.0220 310696.3269 -25.9418 -25.7095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41300000 PRESSURE: 41300500 54.4498 -115.199 332.337 -115.199 71.182 -90.4298 332.337 -90.4298 -264.245 GPRESSURE: 41300500 24.2489 -120.431 366.158 -135.832 -44.2471 -126.895 66.8173 -105.333 -63.6441 PRESSAVG: 41300500 23.3584 28.2801 -52.2552 28.2801 2.03388 15.5175 -52.2552 15.5175 5.46879 GPRESSAVG: 41300500 24.2271 31.3354 -52.1456 28.8956 -0.11041 15.0484 -49.0518 16.3023 6.60086 TIMING: 41300500 CPU: 1192.09, 0.00912084/step Wall: 1192.09, 0.00912084/step, 22.0408 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41300500 1881.0142 10365.6916 6886.4718 92.3241 -67854.9770 -474.8469 0.0000 0.0000 22088.1920 -27016.1302 312.1394 -49104.3222 -26846.5255 311.0594 -46.2043 -27.8808 312023.5478 10.2870 10.2392 PRESSURE: 41301000 -372.834 -506.104 -197.702 -506.104 -362.484 -233.998 -197.702 -233.998 -581.985 GPRESSURE: 41301000 -336.725 -331.245 -242.3 -450.074 -338.406 -163.091 -209.934 -333.66 -604.668 PRESSAVG: 41301000 -54.4936 22.9372 -36.1944 22.9372 86.2318 17.8667 -36.1944 17.8667 -22.8222 GPRESSAVG: 41301000 -53.0904 22.0087 -35.2683 23.4677 86.0641 17.7094 -35.3543 17.7468 -24.2024 TIMING: 41301000 CPU: 1196.65, 0.00912302/step Wall: 1196.65, 0.00912302/step, 22.0448 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41301000 1843.0801 10357.5983 6867.6648 79.0589 -67499.3805 -629.9786 0.0000 0.0000 21773.5410 -27208.4160 307.6929 -48981.9569 -27036.4705 311.1118 -439.1012 -426.5999 313623.9140 2.9720 2.9237 LDB: ============= START OF LOAD BALANCING ============== 1201.35 LDB: ============== END OF LOAD BALANCING =============== 1201.35 LDB: =============== DONE WITH MIGRATION ================ 1201.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1201.72 LDB: Largest compute 2597 load 0.036924 is 12.2% of average load 0.302896 LDB: Average compute 0.011339 is 3.7% of average load 0.302896 LDB: TIME 1201.72 LOAD: AVG 0.302896 MAX 0.337841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1201.73 LOAD: AVG 0.302896 MAX 0.337841 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1201.73 LOAD: AVG 0.302896 MAX 0.320758 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1201.73 LDB: =============== DONE WITH MIGRATION ================ 1201.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41301500 -124.83 60.7662 79.2493 60.7662 278.532 194.366 79.2493 194.366 -297.579 GPRESSURE: 41301500 -106.347 10.2963 179.726 153.071 245.967 335.384 19.9946 8.35791 -226.095 PRESSAVG: 41301500 -3.14063 -7.08437 -9.14366 -7.08437 23.6601 -2.28067 -9.14366 -2.28067 -33.2789 GPRESSAVG: 41301500 -4.35121 -7.68996 -9.31525 -4.81301 23.8277 0.285378 -7.6571 -2.91129 -33.2311 TIMING: 41301500 CPU: 1201.25, 0.00919679/step Wall: 1201.25, 0.00919679/step, 22.2217 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41301500 1890.7200 10391.6549 6876.2997 83.3587 -67831.6140 -563.5600 0.0000 0.0000 21827.4617 -27325.6789 308.4549 -49153.1406 -27158.8176 309.7019 -47.9588 -28.8253 311389.8740 -4.2532 -4.5849 PRESSURE: 41302000 48.0382 660.24 458.841 660.24 -450.807 -377.617 458.841 -377.617 -54.6068 GPRESSURE: 41302000 220.018 686.032 412.407 279.162 -436.811 -318.655 222.213 -435.3 -92.9785 PRESSAVG: 41302000 11.2618 -8.39324 -25.1044 -8.39324 -38.0777 47.2312 -25.1044 47.2312 20.0627 GPRESSAVG: 41302000 11.5664 -6.3753 -26.1501 -10.1727 -36.2484 46.1217 -24.9234 48.5726 19.4091 TIMING: 41302000 CPU: 1205.82, 0.00913792/step Wall: 1205.82, 0.00913792/step, 22.0782 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41302000 1841.1176 10282.0726 6840.2926 85.2007 -67397.7780 -849.5671 0.0000 0.0000 21996.6867 -27201.9749 310.8463 -49198.6616 -27028.3826 309.7542 -152.4586 -103.2572 312703.1881 -2.2511 -1.7576 PRESSURE: 41302500 302.263 127.071 111.647 127.071 169.868 131.372 111.647 131.372 74.9947 GPRESSURE: 41302500 363.814 417.624 92.2094 -41.4311 99.1831 80.9098 -16.3528 90.3356 43.9811 PRESSAVG: 41302500 52.8342 39.7464 -41.5327 39.7464 -25.2893 -17.5001 -41.5327 -17.5001 15.6969 GPRESSAVG: 41302500 52.6737 40.0507 -40.1642 41.554 -26.29 -18.5249 -40.596 -18.0916 17.1264 TIMING: 41302500 CPU: 1210.39, 0.00915044/step Wall: 1210.39, 0.00915044/step, 22.1072 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41302500 1939.1139 10301.0835 6865.7139 78.3926 -67770.4472 -449.1955 0.0000 0.0000 22046.7560 -26988.5828 311.5538 -49035.3388 -26815.7143 310.8089 182.3751 168.9928 311286.8296 14.4139 14.5033 LDB: ============= START OF LOAD BALANCING ============== 1216.05 LDB: ============== END OF LOAD BALANCING =============== 1216.05 LDB: =============== DONE WITH MIGRATION ================ 1216.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1216.42 LDB: Largest compute 280 load 0.036829 is 12.2% of average load 0.302227 LDB: Average compute 0.011355 is 3.8% of average load 0.302227 LDB: TIME 1216.42 LOAD: AVG 0.302227 MAX 0.327283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1216.42 LOAD: AVG 0.302227 MAX 0.327283 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1216.42 LOAD: AVG 0.302227 MAX 0.320282 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1216.43 LDB: =============== DONE WITH MIGRATION ================ 1216.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 41303000 -16.2857 -146.902 34.1926 -146.902 226.215 -43.8568 34.1926 -43.8568 121.533 GPRESSURE: 41303000 206.351 -56.6079 -51.0798 -185.794 87.6524 -147.193 -79.9474 156.879 94.2384 PRESSAVG: 41303000 3.77732 80.6821 2.66948 80.6821 -20.1186 -45.9792 2.66948 -45.9792 -6.63065 GPRESSAVG: 41303000 5.78572 82.6352 2.88193 80.1385 -21.5794 -45.3119 -0.828322 -47.542 -6.59417 TIMING: 41303000 CPU: 1215.03, 0.00926954/step Wall: 1215.03, 0.00926954/step, 22.3937 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41303000 1903.9882 10573.5150 6802.6839 89.9171 -67748.2866 -534.2406 0.0000 0.0000 22082.7210 -26829.7019 312.0621 -48912.4229 -26660.5184 311.7442 110.4874 129.4139 310870.1549 -7.6573 -7.4626 PRESSURE: 41303500 87.7808 190.951 -479.607 190.951 -217.07 356.303 -479.607 356.303 -424.238 GPRESSURE: 41303500 34.2319 313.376 -471.259 231.896 -232.522 352.084 -322.929 314.978 -329.49 PRESSAVG: 41303500 -80.7861 -7.9739 -50.3882 -7.9739 64.9219 41.2374 -50.3882 41.2374 -4.22051 GPRESSAVG: 41303500 -80.6267 -8.62306 -53.1671 -7.07474 63.3594 41.9917 -49.8961 42.7889 -4.68857 TIMING: 41303500 CPU: 1219.61, 0.00915803/step Wall: 1219.61, 0.00915803/step, 22.123 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41303500 1896.3493 10580.7862 6896.4334 92.8480 -67659.1323 -661.6273 0.0000 0.0000 21778.9719 -27075.3709 307.7696 -48854.3428 -26902.7764 311.5920 -184.5091 -175.9266 311233.7878 -6.6949 -7.3187 PRESSURE: 41304000 -678.981 -11.8585 -445.326 -11.8585 -917.369 -48.3394 -445.326 -48.3394 -292.571 GPRESSURE: 41304000 -749.815 -24.9373 -338.496 101.644 -992.96 -66.6761 -184.62 172.435 -89.2827 PRESSAVG: 41304000 67.4823 44.2363 -57.9241 44.2363 -23.3165 42.0709 -57.9241 42.0709 9.50412 GPRESSAVG: 41304000 68.1335 46.7504 -56.3883 46.5399 -22.6791 41.7242 -56.1797 42.2358 10.6152 TIMING: 41304000 CPU: 1224.19, 0.00915809/step Wall: 1224.19, 0.00915809/step, 22.1219 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41304000 1924.4216 10368.8605 6859.6716 83.8206 -67448.2578 -671.8896 0.0000 0.0000 22088.7383 -26794.6348 312.1471 -48883.3731 -26625.1838 311.9040 -629.6403 -610.6861 312560.0271 17.8900 18.6899 PRESSURE: 41304500 -236.23 -315.567 243.329 -315.567 -183.894 317.069 243.329 317.069 -98.9496 GPRESSURE: 41304500 -235.973 -241.704 213.271 -165.275 -16.6414 397.452 341.063 343.209 -177.969 PRESSAVG: 41304500 36.6667 64.2609 -18.5375 64.2609 -26.8903 -29.4515 -18.5375 -29.4515 35.6222 GPRESSAVG: 41304500 35.9984 64.9539 -16.8474 65.4396 -26.9921 -28.3265 -20.5552 -29.4232 35.1507 TIMING: 41304500 CPU: 1228.75, 0.00913645/step Wall: 1228.75, 0.00913646/step, 22.0683 hours remaining, 3599.804688 MB of memory in use. ENERGY: 41304500 1849.4932 10370.6570 6867.7392 83.1505 -67433.5407 -733.7375 0.0000 0.0000 22097.3318 -26898.9065 312.2686 -48996.2383 -26732.6397 311.8760 -173.0247 -143.5276 311801.7589 15.1329 14.7190 LDB: ============= START OF LOAD BALANCING ============== 1230.7 LDB: ============== END OF LOAD BALANCING =============== 1230.7 LDB: =============== DONE WITH MIGRATION ================ 1230.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1231.08 LDB: Largest compute 280 load 0.037953 is 12.5% of average load 0.302577 LDB: Average compute 0.011320 is 3.7% of average load 0.302577 LDB: TIME 1231.08 LOAD: AVG 0.302577 MAX 0.327942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3599.8 MB LDB: TIME 1231.08 LOAD: AVG 0.302577 MAX 0.327942 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: TIME 1231.09 LOAD: AVG 0.302577 MAX 0.320726 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3599.8 MB LDB: ============== END OF LOAD BALANCING =============== 1231.09 LDB: =============== DONE WITH MIGRATION ================ 1231.09 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41305000 WRITING COORDINATES TO RESTART FILE AT STEP 41305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41305000 342.33 -278.229 -153.615 -278.229 -376.561 362.648 -153.615 362.648 183.821 GPRESSURE: 41305000 533.066 -269.781 -337.865 -332.694 -460.687 351.531 -187.888 263.658 108.936 PRESSAVG: 41305000 24.7631 -36.0242 -12.3044 -36.0242 -0.970383 -29.2334 -12.3044 -29.2334 -33.9385 GPRESSAVG: 41305000 23.9224 -35.3544 -12.195 -37.9244 -1.44251 -29.9812 -10.9845 -29.5433 -34.7235 TIMING: 41305000 CPU: 1233.37, 0.00922369/step Wall: 1233.37, 0.00922369/step, 22.2778 hours remaining, 3605.804688 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: 41305000 1852.2145 10414.3248 6854.9646 82.8560 -67389.9556 -657.9813 0.0000 0.0000 21964.3198 -26879.2573 310.3889 -48843.5771 -26713.0515 312.0196 49.8631 60.4382 311900.6853 -3.3819 -4.0812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41305000 PRESSURE: 41305500 -69.3077 -139.453 12.9281 -139.453 -67.5422 -248.519 12.9281 -248.519 225.408 GPRESSURE: 41305500 -83.2466 -215.532 8.45346 -263.589 -25.2512 -123.982 -34.3268 49.5119 189.709 PRESSAVG: 41305500 6.41594 4.97955 -33.9146 4.97955 -64.0904 14.977 -33.9146 14.977 22.874 GPRESSAVG: 41305500 6.02797 5.03006 -34.0257 7.9028 -64.2779 15.3671 -33.6746 15.8769 24.1327 TIMING: 41305500 CPU: 1237.96, 0.00918005/step Wall: 1237.96, 0.00918005/step, 22.1711 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41305500 1859.2171 10387.1366 7007.3181 74.0245 -67636.1289 -656.9189 0.0000 0.0000 21879.8483 -27085.5032 309.1952 -48965.3515 -26916.5981 310.5555 29.5193 27.0705 312591.3190 -11.6001 -11.3724 PRESSURE: 41306000 249.052 49.9899 -49.2118 49.9899 -173.788 -353.691 -49.2118 -353.691 337.408 GPRESSURE: 41306000 330.057 133.633 -135.736 171.223 -142.214 -351.182 184.444 -420.793 349.088 PRESSAVG: 41306000 -38.1305 33.4789 68.3732 33.4789 -39.8553 -32.0248 68.3732 -32.0248 30.0592 GPRESSAVG: 41306000 -35.7701 35.496 68.9568 34.949 -39.8978 -32.392 69.4289 -33.9181 27.3892 TIMING: 41306000 CPU: 1242.53, 0.00915102/step Wall: 1242.53, 0.00915102/step, 22.0997 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41306000 1837.2618 10353.7368 6850.4258 86.7024 -67564.7304 -628.6644 0.0000 0.0000 21927.0417 -27138.2264 309.8621 -49065.2681 -26965.3151 310.0987 137.5572 178.9769 312032.5228 -15.9755 -16.0929 LDB: ============= START OF LOAD BALANCING ============== 1245.39 LDB: ============== END OF LOAD BALANCING =============== 1245.39 LDB: =============== DONE WITH MIGRATION ================ 1245.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1245.76 LDB: Largest compute 2615 load 0.036540 is 12.1% of average load 0.302614 LDB: Average compute 0.011319 is 3.7% of average load 0.302614 LDB: TIME 1245.76 LOAD: AVG 0.302614 MAX 0.334395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3605.8 MB LDB: TIME 1245.76 LOAD: AVG 0.302614 MAX 0.334395 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: TIME 1245.77 LOAD: AVG 0.302614 MAX 0.32076 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: ============== END OF LOAD BALANCING =============== 1245.77 LDB: =============== DONE WITH MIGRATION ================ 1245.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 41306500 3.85465 -92.031 88.9306 -92.031 429.15 -267.814 88.9306 -267.814 524.247 GPRESSURE: 41306500 -46.6891 -200.091 190.594 104.536 583.43 -303.259 86.7181 -122 491.67 PRESSAVG: 41306500 -20.5774 -12.128 2.04573 -12.128 36.2151 -33.1592 2.04573 -33.1592 -25.0278 GPRESSAVG: 41306500 -21.5558 -13.6164 1.60236 -11.1185 35.3657 -31.258 2.00687 -32.4909 -23.4472 TIMING: 41306500 CPU: 1247.07, 0.00908747/step Wall: 1247.07, 0.00908747/step, 21.945 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41306500 1847.8852 10359.1151 6899.6045 69.3851 -67576.0288 -579.4354 0.0000 0.0000 21783.6885 -27195.7858 307.8363 -48979.4743 -27021.4359 310.2025 319.0839 342.8034 311169.6640 -3.1300 -3.2124 PRESSURE: 41307000 263.432 -333.707 351.262 -333.707 72.5685 5.96885 351.262 5.96885 468.645 GPRESSURE: 41307000 335.249 -418.24 474.918 -66.2751 111.747 -172.99 362.35 89.2391 405.147 PRESSAVG: 41307000 25.364 5.02815 42.7557 5.02815 40.0309 -56.884 42.7557 -56.884 -3.61332 GPRESSAVG: 41307000 26.6144 3.60598 44.4314 5.65964 41.4711 -56.1495 42.947 -58.5267 -4.90396 TIMING: 41307000 CPU: 1251.62, 0.00908095/step Wall: 1251.62, 0.00908096/step, 21.928 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41307000 1872.7056 10204.6034 6820.9168 81.9774 -67695.2205 -570.3299 0.0000 0.0000 22121.4539 -27163.8932 312.6094 -49285.3472 -26986.6232 311.0083 268.2150 284.0477 309466.3991 20.5939 21.0605 PRESSURE: 41307500 358.652 101.847 201.827 101.847 -191.585 279.862 201.827 279.862 -45.7168 GPRESSURE: 41307500 392.232 39.7711 315.663 185.134 -155.725 233.08 335.847 483.459 -79.4849 PRESSAVG: 41307500 -50.0755 -57.348 49.5013 -57.348 35.4517 -20.5736 49.5013 -20.5736 27.2081 GPRESSAVG: 41307500 -50.5281 -56.0779 49.3177 -57.1545 35.1611 -20.8064 50.6208 -19.3973 26.5669 TIMING: 41307500 CPU: 1256.18, 0.00913532/step Wall: 1256.18, 0.00913532/step, 22.058 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41307500 1867.8866 10433.7817 6842.1895 89.9643 -67550.1654 -746.2699 0.0000 0.0000 21949.3072 -27113.3058 310.1767 -49062.6130 -26940.0543 310.8695 40.4499 52.3409 311886.8526 4.1948 3.7333 LDB: ============= START OF LOAD BALANCING ============== 1259.93 LDB: ============== END OF LOAD BALANCING =============== 1259.93 LDB: =============== DONE WITH MIGRATION ================ 1259.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1260.3 LDB: Largest compute 143 load 0.034978 is 11.5% of average load 0.303591 LDB: Average compute 0.011349 is 3.7% of average load 0.303591 LDB: TIME 1260.3 LOAD: AVG 0.303591 MAX 0.331425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3605.8 MB LDB: TIME 1260.3 LOAD: AVG 0.303591 MAX 0.331425 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: TIME 1260.3 LOAD: AVG 0.303591 MAX 0.321555 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: ============== END OF LOAD BALANCING =============== 1260.31 LDB: =============== DONE WITH MIGRATION ================ 1260.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41308000 61.6542 -30.4524 191.884 -30.4524 -10.5244 -281.733 191.884 -281.733 532.363 GPRESSURE: 41308000 133.838 279.759 131.643 -9.51267 17.9528 -193.07 350.036 -248.891 546.438 PRESSAVG: 41308000 38.5504 -23.8648 60.8066 -23.8648 -22.507 -31.019 60.8066 -31.019 -14.0831 GPRESSAVG: 41308000 40.9632 -26.3595 60.7064 -23.3745 -21.1058 -33.1143 59.2055 -30.2068 -14.5022 TIMING: 41308000 CPU: 1260.73, 0.00909747/step Wall: 1260.73, 0.00909747/step, 21.9653 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41308000 1771.2348 10335.4736 6865.6736 77.0087 -67537.2108 -669.4804 0.0000 0.0000 21916.2979 -27241.0026 309.7103 -49157.3005 -27074.0777 310.1589 194.4975 232.7430 311732.2984 0.6534 1.7851 PRESSURE: 41308500 -150.093 -171.927 183.824 -171.927 318.908 -73.4934 183.824 -73.4934 -466.359 GPRESSURE: 41308500 51.8792 -123.149 -43.8691 -329.582 185.232 -225.505 86.3114 -168.511 -484.27 PRESSAVG: 41308500 -8.60064 25.7575 21.1033 25.7575 21.2426 35.7124 21.1033 35.7124 34.2723 GPRESSAVG: 41308500 -7.17207 24.4587 21.0855 27.1651 19.4208 35.2112 21.4968 34.1757 35.2383 TIMING: 41308500 CPU: 1265.33, 0.00919485/step Wall: 1265.33, 0.00919485/step, 22.1992 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41308500 1841.9694 10448.5404 6853.7378 87.0618 -67542.4589 -866.4381 0.0000 0.0000 21861.2772 -27316.3103 308.9327 -49177.5875 -27153.5007 309.2623 -99.1813 -82.3865 310770.9885 15.6381 15.8290 PRESSURE: 41309000 341.451 26.2245 -183.44 26.2245 -733.163 137.199 -183.44 137.199 -236.432 GPRESSURE: 41309000 309.018 -45.6342 -227.14 192.725 -539.138 179.316 -240.418 -88.6284 -330.062 PRESSAVG: 41309000 -21.1881 34.084 -24.2968 34.084 -34.0231 -48.5408 -24.2968 -48.5408 -14.1413 GPRESSAVG: 41309000 -22.2362 35.0465 -23.3664 33.1879 -33.6132 -49.5252 -23.6548 -48.4862 -16.3746 TIMING: 41309000 CPU: 1269.9, 0.00914023/step Wall: 1269.9, 0.00914023/step, 22.066 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41309000 1903.5209 10226.8342 6889.6483 81.8298 -67799.9184 -651.2333 0.0000 0.0000 22001.4366 -27347.8820 310.9134 -49349.3186 -27172.8142 308.3266 -209.3813 -186.7270 311624.9367 -23.1175 -24.0747 LDB: ============= START OF LOAD BALANCING ============== 1274.61 LDB: ============== END OF LOAD BALANCING =============== 1274.61 LDB: =============== DONE WITH MIGRATION ================ 1274.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1274.98 LDB: Largest compute 109 load 0.037274 is 12.3% of average load 0.302809 LDB: Average compute 0.011339 is 3.7% of average load 0.302809 LDB: TIME 1274.98 LOAD: AVG 0.302809 MAX 0.328403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3605.8 MB LDB: TIME 1274.98 LOAD: AVG 0.302809 MAX 0.328403 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: TIME 1274.99 LOAD: AVG 0.302809 MAX 0.319883 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: ============== END OF LOAD BALANCING =============== 1274.99 LDB: =============== DONE WITH MIGRATION ================ 1274.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 41309500 -218.663 -419.046 314.556 -419.046 -1101.52 61.7499 314.556 61.7499 -247.287 GPRESSURE: 41309500 -313.147 -395.832 234.663 -170.009 -1017.92 144.541 179.989 39.8027 -122.105 PRESSAVG: 41309500 68.4936 30.8731 30.1729 30.8731 2.64233 -52.9924 30.1729 -52.9924 0.442975 GPRESSAVG: 41309500 66.9994 31.0439 29.7746 31.5344 2.96492 -53.4008 30.7451 -51.3537 1.60377 TIMING: 41309500 CPU: 1274.5, 0.009201/step Wall: 1274.5, 0.009201/step, 22.2115 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41309500 1850.0898 10478.9877 6826.7598 70.9952 -67730.5536 -740.3188 0.0000 0.0000 21740.4235 -27503.6164 307.2249 -49244.0399 -27339.4088 309.8735 -522.4887 -484.3911 311669.8533 23.8597 23.8560 WRITING COORDINATES TO DCD FILE AT STEP 41310000 WRITING COORDINATES TO RESTART FILE AT STEP 41310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41310000 -306.829 181.814 136.102 181.814 352.05 -342.221 136.102 -342.221 -214.942 GPRESSURE: 41310000 -217.514 321.064 126.483 192.476 268.188 -387.728 -209.484 -311.802 -130.228 PRESSAVG: 41310000 41.0484 -44.6135 92.767 -44.6135 -64.6253 -5.58364 92.767 -5.58364 8.33474 GPRESSAVG: 41310000 40.8013 -46.7382 94.3601 -45.7555 -63.9062 -5.68368 90.8293 -4.27961 6.80495 TIMING: 41310000 CPU: 1279.07, 0.00914558/step Wall: 1279.07, 0.00914558/step, 22.0764 hours remaining, 3605.804688 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: 41310000 1822.1684 10285.2381 6920.3519 81.4923 -67844.0497 -695.7444 0.0000 0.0000 21888.2688 -27542.2747 309.3142 -49430.5435 -27370.0842 308.2970 -56.5737 -26.5181 310471.2041 -5.0807 -5.4333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41310000 PRESSURE: 41310500 -78.6197 88.8341 222.344 88.8341 -71.4527 -328.85 222.344 -328.85 546.306 GPRESSURE: 41310500 5.81167 79.9919 46.7106 120.195 2.90854 -196.806 292.865 -439.057 404.968 PRESSAVG: 41310500 13.6867 -51.0849 40.7808 -51.0849 -10.3646 26.1542 40.7808 26.1542 1.09394 GPRESSAVG: 41310500 13.6455 -51.3659 39.311 -50.8677 -11.6386 26.2771 42.0493 25.1487 0.281388 TIMING: 41310500 CPU: 1283.65, 0.00915462/step Wall: 1283.65, 0.00915462/step, 22.097 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41310500 1869.8350 10275.1988 6937.7598 76.9548 -67568.9942 -635.8681 0.0000 0.0000 22000.5663 -27044.5476 310.9011 -49045.1140 -26860.2638 309.9580 132.0777 137.8961 310040.6840 1.4720 0.7628 LDB: ============= START OF LOAD BALANCING ============== 1289.25 LDB: ============== END OF LOAD BALANCING =============== 1289.25 LDB: =============== DONE WITH MIGRATION ================ 1289.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1289.62 LDB: Largest compute 98 load 0.036517 is 12.1% of average load 0.302772 LDB: Average compute 0.011361 is 3.8% of average load 0.302772 LDB: TIME 1289.62 LOAD: AVG 0.302772 MAX 0.336866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3605.8 MB LDB: TIME 1289.62 LOAD: AVG 0.302772 MAX 0.336866 PROXIES: TOTAL 1127 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: TIME 1289.63 LOAD: AVG 0.302772 MAX 0.320859 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: ============== END OF LOAD BALANCING =============== 1289.63 LDB: =============== DONE WITH MIGRATION ================ 1289.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41311000 249.016 -138.18 -77.8567 -138.18 396.947 -917.172 -77.8567 -917.172 -556.567 GPRESSURE: 41311000 185.123 -337.293 -74.2884 -90.4875 383.917 -772.233 44.7172 -1043.8 -385.131 PRESSAVG: 41311000 -41.3431 12.5936 26.4761 12.5936 49.4958 19.9763 26.4761 19.9763 5.00326 GPRESSAVG: 41311000 -38.821 10.9372 26.8736 11.3614 49.1047 17.132 24.8599 20.8042 5.2161 TIMING: 41311000 CPU: 1288.23, 0.00915909/step Wall: 1288.23, 0.00915909/step, 22.1065 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41311000 1858.6371 10314.6921 6889.7783 75.3840 -67749.6681 -476.7694 0.0000 0.0000 21914.3575 -27173.5885 309.6829 -49087.9460 -27011.0558 310.9471 29.7983 61.3031 311218.4391 4.3853 5.1666 PRESSURE: 41311500 -218.024 336.573 195.938 336.573 -109.17 52.8501 195.938 52.8501 598.499 GPRESSURE: 41311500 -164.095 63.3199 215.07 411.802 -9.46929 138.433 184.748 40.4074 535.023 PRESSAVG: 41311500 -58.5584 -9.38695 -30.3439 -9.38695 43.3212 -8.48839 -30.3439 -8.48839 -17.9127 GPRESSAVG: 41311500 -59.3566 -9.6848 -29.5933 -7.58198 42.8677 -7.11421 -28.6973 -10.5798 -18.3811 TIMING: 41311500 CPU: 1292.8, 0.00913794/step Wall: 1292.8, 0.00913794/step, 22.0542 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41311500 1908.7652 10482.6408 6848.8797 80.4129 -67754.6073 -523.4651 0.0000 0.0000 22007.1042 -26950.2696 310.9935 -48957.3738 -26778.4183 311.0636 90.4352 120.4862 311732.7129 -11.0500 -11.6233 PRESSURE: 41312000 416.502 -84.0951 137.537 -84.0951 -21.9474 -314.653 137.537 -314.653 -217.094 GPRESSURE: 41312000 360.965 -23.3459 138.523 -195.658 -125.266 -376.824 177.979 -188.891 -10.4934 PRESSAVG: 41312000 7.29035 -23.7591 18.584 -23.7591 -34.2545 -37.8952 18.584 -37.8952 -2.23076 GPRESSAVG: 41312000 7.63163 -21.9026 21.145 -25.1685 -34.5984 -38.2207 16.8192 -36.5043 -2.84032 TIMING: 41312000 CPU: 1297.35, 0.00909402/step Wall: 1297.35, 0.00909402/step, 21.9469 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41312000 1870.8319 10290.4304 6885.9934 88.6379 -67502.1578 -631.0798 0.0000 0.0000 21921.8267 -27075.5174 309.7884 -48997.3440 -26901.5658 310.7384 59.1536 75.0684 313097.9423 -9.7316 -9.9357 PRESSURE: 41312500 85.1504 -184.869 128.684 -184.869 -219.362 86.1101 128.684 86.1101 -296.671 GPRESSURE: 41312500 108.68 -125.198 48.1469 19.7241 -237.673 -56.2449 71.6461 168.894 -293.855 PRESSAVG: 41312500 10.6653 -34.4503 0.470037 -34.4503 -10.6262 -81.0196 0.470037 -81.0196 -43.2478 GPRESSAVG: 41312500 10.6919 -34.9715 1.11323 -34.0772 -10.6787 -81.4004 0.68878 -80.7559 -40.7143 TIMING: 41312500 CPU: 1301.92, 0.00914452/step Wall: 1301.92, 0.00914452/step, 22.0675 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41312500 1919.4534 10282.8412 6901.1748 86.4902 -67390.7186 -875.5653 0.0000 0.0000 21957.1399 -27119.1845 310.2874 -49076.3244 -26948.2790 309.6417 -143.6275 -140.9495 310490.1694 -14.4029 -13.5670 LDB: ============= START OF LOAD BALANCING ============== 1303.87 LDB: ============== END OF LOAD BALANCING =============== 1303.87 LDB: =============== DONE WITH MIGRATION ================ 1303.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1304.24 LDB: Largest compute 280 load 0.037666 is 12.4% of average load 0.303465 LDB: Average compute 0.011394 is 3.8% of average load 0.303465 LDB: TIME 1304.24 LOAD: AVG 0.303465 MAX 0.332583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3605.8 MB LDB: TIME 1304.25 LOAD: AVG 0.303465 MAX 0.332583 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: TIME 1304.25 LOAD: AVG 0.303465 MAX 0.321395 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: ============== END OF LOAD BALANCING =============== 1304.25 LDB: =============== DONE WITH MIGRATION ================ 1304.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 41313000 594.597 94.5828 12.9721 94.5828 112.004 -622.622 12.9721 -622.622 -323.717 GPRESSURE: 41313000 549.401 102.891 -99.338 -14.7157 85.9158 -634.753 -60.0992 -632.371 -239.941 PRESSAVG: 41313000 20.0827 -19.4177 34.8399 -19.4177 -3.50404 -66.1223 34.8399 -66.1223 69.5203 GPRESSAVG: 41313000 19.1854 -20.4047 33.7887 -19.4987 -2.48111 -65.1375 34.9578 -66.468 69.0371 TIMING: 41313000 CPU: 1306.51, 0.00917942/step Wall: 1306.51, 0.00917942/step, 22.1505 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41313000 1882.3223 10368.5684 6876.5473 84.0145 -67468.7089 -835.5141 0.0000 0.0000 22036.9124 -27055.8581 311.4147 -49092.7705 -26888.5842 311.1822 127.6281 131.7921 309426.6959 28.6997 28.5805 PRESSURE: 41313500 239.563 94.8855 443.599 94.8855 -56.6343 -137.697 443.599 -137.697 -108.283 GPRESSURE: 41313500 276.467 165.302 465.554 7.0373 -38.2698 10.5106 362.559 12.3046 -85.6426 PRESSAVG: 41313500 45.6975 33.6699 26.6451 33.6699 14.7279 -18.206 26.6451 -18.206 4.4639 GPRESSAVG: 41313500 43.6244 33.9663 28.6666 32.3993 12.313 -17.1151 25.3518 -14.7836 6.5025 TIMING: 41313500 CPU: 1311.07, 0.00912662/step Wall: 1311.07, 0.00912662/step, 22.0218 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41313500 1832.6692 10235.6003 6870.9311 76.1864 -67431.3329 -769.2448 0.0000 0.0000 22055.1794 -27130.0114 311.6729 -49185.1908 -26958.6729 310.9304 24.8817 50.8514 311752.3863 21.6298 20.8133 PRESSURE: 41314000 379.399 -43.4497 411.206 -43.4497 -181.108 195.887 411.206 195.887 590.702 GPRESSURE: 41314000 325.685 -95.5743 445.272 -30.9689 -77.9295 206.682 354.529 161.667 498.418 PRESSAVG: 41314000 19.0069 -14.9346 -32.4648 -14.9346 0.414681 -8.69939 -32.4648 -8.69939 -10.4445 GPRESSAVG: 41314000 17.6201 -14.5541 -34.5398 -12.6982 -1.00262 -11.6814 -30.1 -8.12148 -10.0132 TIMING: 41314000 CPU: 1315.66, 0.00917097/step Wall: 1315.66, 0.00917097/step, 22.1275 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41314000 1879.5985 10365.9512 6911.5927 83.5061 -67674.0707 -593.5990 0.0000 0.0000 21980.9907 -27046.0305 310.6245 -49027.0212 -26874.5787 310.1721 262.9975 248.7243 310456.0167 2.9924 2.2014 LDB: ============= START OF LOAD BALANCING ============== 1318.53 LDB: ============== END OF LOAD BALANCING =============== 1318.53 LDB: =============== DONE WITH MIGRATION ================ 1318.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1318.9 LDB: Largest compute 280 load 0.037532 is 12.4% of average load 0.302361 LDB: Average compute 0.011339 is 3.7% of average load 0.302361 LDB: TIME 1318.9 LOAD: AVG 0.302361 MAX 0.329288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3605.8 MB LDB: TIME 1318.9 LOAD: AVG 0.302361 MAX 0.329288 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: TIME 1318.91 LOAD: AVG 0.302361 MAX 0.320434 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3605.8 MB LDB: ============== END OF LOAD BALANCING =============== 1318.91 LDB: =============== DONE WITH MIGRATION ================ 1318.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41314500 -612.17 221.796 139.114 221.796 -739.643 -105.465 139.114 -105.465 -820.903 GPRESSURE: 41314500 -531.054 241.804 89.7014 280.656 -569.753 -169.366 16.2041 -152.704 -911.216 PRESSAVG: 41314500 12.0663 -10.8346 -55.2963 -10.8346 -65.316 -6.96255 -55.2963 -6.96255 -38.4854 GPRESSAVG: 41314500 10.7073 -10.098 -54.954 -10.129 -64.0189 -6.56928 -54.6185 -8.06999 -37.955 TIMING: 41314500 CPU: 1320.22, 0.00913764/step Wall: 1320.22, 0.00913764/step, 22.0458 hours remaining, 3605.804688 MB of memory in use. ENERGY: 41314500 1883.1274 10420.7151 6824.4754 86.5314 -67463.4388 -926.2977 0.0000 0.0000 21854.6780 -27320.2092 308.8395 -49174.8872 -27144.0890 309.8739 -724.2388 -670.6743 311358.3387 -30.5784 -30.4222 WRITING COORDINATES TO DCD FILE AT STEP 41315000 WRITING COORDINATES TO RESTART FILE AT STEP 41315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41315000 84.7825 170.733 -151.687 170.733 610.718 35.0381 -151.687 35.0381 336.174 GPRESSURE: 41315000 6.7379 106.567 -418.235 -7.78499 596.97 75.985 -23.456 -376.323 422.22 PRESSAVG: 41315000 20.9067 16.2881 10.1528 16.2881 -41.7153 -12.9939 10.1528 -12.9939 4.00883 GPRESSAVG: 41315000 22.6052 15.9243 9.18426 16.5818 -42.8125 -12.3749 11.1653 -13.1838 4.98157 TIMING: 41315000 CPU: 1324.79, 0.00912401/step Wall: 1324.79, 0.00912401/step, 22.0117 hours remaining, 3611.804688 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: 41315000 1886.2368 10327.4269 6863.4794 78.5207 -67816.4034 -534.1277 0.0000 0.0000 22067.5405 -27127.3268 311.8476 -49194.8673 -26956.7958 309.9366 343.8914 341.9758 311027.2526 -5.5999 -5.0752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41315000 PRESSURE: 41315500 -108.39 253.514 362.816 253.514 -17.2997 -23.7466 362.816 -23.7466 188.07 GPRESSURE: 41315500 -42.3626 170.094 528.11 381.968 -21.7199 -117.774 357.657 -163.279 201.951 PRESSAVG: 41315500 -6.95752 -23.1125 38.6203 -23.1125 29.965 12.607 38.6203 12.607 -10.7696 GPRESSAVG: 41315500 -6.38186 -24.9969 39.2694 -22.3516 30.7088 13.1726 38.5975 12.9782 -13.6069 TIMING: 41315500 CPU: 1329.34, 0.00910991/step Wall: 1329.34, 0.00910991/step, 21.9764 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41315500 1963.8722 10396.6659 6882.0554 87.3192 -67595.2769 -542.4399 0.0000 0.0000 22035.9830 -26771.8210 311.4016 -48807.8040 -26601.0582 311.2732 20.7934 45.9561 310726.9001 4.0793 3.5733 LDB: ============= START OF LOAD BALANCING ============== 1333.12 LDB: ============== END OF LOAD BALANCING =============== 1333.12 LDB: =============== DONE WITH MIGRATION ================ 1333.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1333.49 LDB: Largest compute 2597 load 0.037263 is 12.4% of average load 0.301269 LDB: Average compute 0.011299 is 3.8% of average load 0.301269 LDB: TIME 1333.49 LOAD: AVG 0.301269 MAX 0.331161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3611.8 MB LDB: TIME 1333.49 LOAD: AVG 0.301269 MAX 0.331161 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3611.8 MB LDB: TIME 1333.5 LOAD: AVG 0.301269 MAX 0.31898 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3611.8 MB LDB: ============== END OF LOAD BALANCING =============== 1333.5 LDB: =============== DONE WITH MIGRATION ================ 1333.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41316000 -25.9431 -200.291 59.1599 -200.291 -327.083 -41.6316 59.1599 -41.6316 -175.534 GPRESSURE: 41316000 10.6956 -18.845 -21.6678 -147.088 -166.62 -18.9423 -81.1841 -50.3522 -325.994 PRESSAVG: 41316000 -15.2253 -51.1932 42.6723 -51.1932 -3.84546 21.546 42.6723 21.546 -2.58712 GPRESSAVG: 41316000 -15.5226 -50.2778 41.726 -50.5583 -5.50241 22.2542 42.5339 22.0282 -3.02644 TIMING: 41316000 CPU: 1333.94, 0.00919097/step Wall: 1333.94, 0.00919097/step, 22.1707 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41316000 1885.7258 10421.3868 6869.0496 79.9030 -67548.7203 -676.9164 0.0000 0.0000 21978.4818 -26991.0896 310.5890 -48969.5714 -26821.6749 312.7956 -176.1867 -160.6395 310773.7637 -7.2193 -8.0171 PRESSURE: 41316500 213.354 -244.391 -81.9392 -244.391 88.7047 53.8422 -81.9392 53.8422 -52.3739 GPRESSURE: 41316500 48.6839 -359.262 -122.724 -81.8076 299.667 109.796 15.2529 132.134 17.9307 PRESSAVG: 41316500 -41.0633 -61.0744 13.7976 -61.0744 54.3724 25.3988 13.7976 25.3988 20.4968 GPRESSAVG: 41316500 -42.4563 -61.2807 14.3622 -61.6214 54.2521 25.4474 15.389 25.1841 19.9518 TIMING: 41316500 CPU: 1338.5, 0.00912307/step Wall: 1338.5, 0.00912307/step, 22.0056 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41316500 1867.9544 10367.2169 6900.2053 84.8303 -67570.5525 -681.8998 0.0000 0.0000 22004.8894 -27027.3560 310.9622 -49032.2454 -26853.0886 311.1516 83.2282 122.0937 310725.9786 11.2686 10.5826 PRESSURE: 41317000 171.716 131.164 -325.998 131.164 -137.75 35.75 -325.998 35.75 -212.301 GPRESSURE: 41317000 219.956 196.204 -89.9607 21.4345 -125.18 79.848 -233.364 -13.9464 -183.961 PRESSAVG: 41317000 -19.158 -30.9918 -21.7508 -30.9918 54.603 41.5346 -21.7508 41.5346 24.7201 GPRESSAVG: 41317000 -20.0157 -32.4512 -19.1801 -30.7487 56.481 41.3817 -19.5616 41.3118 26.6252 TIMING: 41317000 CPU: 1343.05, 0.00909293/step Wall: 1343.05, 0.00909293/step, 21.9316 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41317000 1881.1838 10429.0117 6860.6017 88.7997 -67766.1978 -596.9089 0.0000 0.0000 21889.6804 -27213.8295 309.3341 -49103.5099 -27044.2077 309.8603 -59.4447 -29.7285 311253.5184 20.0550 21.0302 LDB: ============= START OF LOAD BALANCING ============== 1347.71 LDB: ============== END OF LOAD BALANCING =============== 1347.71 LDB: =============== DONE WITH MIGRATION ================ 1347.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1348.08 LDB: Largest compute 2597 load 0.036692 is 12.2% of average load 0.301587 LDB: Average compute 0.011321 is 3.8% of average load 0.301587 LDB: TIME 1348.08 LOAD: AVG 0.301587 MAX 0.327749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3611.8 MB LDB: TIME 1348.08 LOAD: AVG 0.301587 MAX 0.327749 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3611.8 MB LDB: TIME 1348.08 LOAD: AVG 0.301587 MAX 0.319418 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3611.8 MB LDB: ============== END OF LOAD BALANCING =============== 1348.09 LDB: =============== DONE WITH MIGRATION ================ 1348.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 41317500 -110.932 244.804 -11.2034 244.804 9.20065 256.371 -11.2034 256.371 102.728 GPRESSURE: 41317500 -12.8011 264.633 46.6173 116.194 30.1998 212.358 36.5285 136.329 124.942 PRESSAVG: 41317500 -56.6747 -12.6758 39.6847 -12.6758 34.9225 23.9256 39.6847 23.9256 2.96129 GPRESSAVG: 41317500 -55.931 -11.7149 38.2268 -14.5437 36.14 24.1138 41.053 25.7971 2.14921 TIMING: 41317500 CPU: 1347.58, 0.0090768/step Wall: 1347.58, 0.0090768/step, 21.8915 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41317500 1863.1426 10231.1082 6904.9227 86.3673 -67772.3206 -518.6233 0.0000 0.0000 21836.3271 -27369.0760 308.5802 -49205.4031 -27192.4031 309.1992 0.3321 47.4468 312057.3204 -6.2637 -5.8806 PRESSURE: 41318000 -68.9068 157.144 200.221 157.144 -450.723 -100.902 200.221 -100.902 154.649 GPRESSURE: 41318000 -54.672 104.845 288.681 56.9375 -346.109 50.3731 318.56 17.715 85.423 PRESSAVG: 41318000 3.22743 5.79528 38.5812 5.79528 9.99033 -16.7387 38.5812 -16.7387 -9.90999 GPRESSAVG: 41318000 3.04379 4.88635 39.1576 9.08711 13.4948 -17.5654 38.0566 -14.956 -12.1581 TIMING: 41318000 CPU: 1352.11, 0.00904857/step Wall: 1352.11, 0.00904858/step, 21.8221 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41318000 1824.2483 10305.3322 6870.4288 87.5433 -67538.4764 -773.6050 0.0000 0.0000 22122.6164 -27101.9125 312.6259 -49224.5289 -26921.2011 309.7742 -121.6603 -105.1192 310140.2652 1.1026 1.4602 PRESSURE: 41318500 -338.62 -419.568 -164.343 -419.568 650.27 153.796 -164.343 153.796 -118.589 GPRESSURE: 41318500 -314.694 -190.924 -141.239 -444.518 662.854 182.785 -12.9176 206.455 -87.269 PRESSAVG: 41318500 34.8664 10.7299 -19.7335 10.7299 76.3286 23.3216 -19.7335 23.3216 -3.11338 GPRESSAVG: 41318500 35.6695 11.5951 -21.9371 10.3294 74.7928 25.2104 -21.7858 21.5197 -2.55814 TIMING: 41318500 CPU: 1356.65, 0.00909384/step Wall: 1356.65, 0.00909384/step, 21.93 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41318500 1871.0636 10439.7724 6918.3941 84.6681 -67877.6921 -527.2433 0.0000 0.0000 22056.6365 -27034.4007 311.6935 -49091.0372 -26866.8655 311.8669 64.3537 86.9635 311027.9359 36.0272 35.9680 LDB: ============= START OF LOAD BALANCING ============== 1362.22 LDB: ============== END OF LOAD BALANCING =============== 1362.22 LDB: =============== DONE WITH MIGRATION ================ 1362.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1362.58 LDB: Largest compute 2605 load 0.037767 is 12.5% of average load 0.301415 LDB: Average compute 0.011272 is 3.7% of average load 0.301415 LDB: TIME 1362.59 LOAD: AVG 0.301415 MAX 0.326926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3611.8 MB LDB: TIME 1362.59 LOAD: AVG 0.301415 MAX 0.326926 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3611.8 MB LDB: TIME 1362.59 LOAD: AVG 0.301415 MAX 0.319372 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3611.8 MB LDB: ============== END OF LOAD BALANCING =============== 1362.59 LDB: =============== DONE WITH MIGRATION ================ 1362.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41319000 258.996 115.807 -255.14 115.807 288.405 67.6471 -255.14 67.6471 545.017 GPRESSURE: 41319000 151.477 2.263 -214.138 70.0624 483.091 73.7407 -265.646 229.908 460.514 PRESSAVG: 41319000 -27.9292 88.4524 8.98266 88.4524 -23.0916 65.3056 8.98266 65.3056 21.7844 GPRESSAVG: 41319000 -29.6251 86.5576 9.44197 87.8063 -23.954 63.4309 9.44927 67.4876 23.2663 TIMING: 41319000 CPU: 1361.19, 0.00906535/step Wall: 1361.19, 0.00906535/step, 21.8601 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41319000 1859.0522 10270.7416 6879.4966 80.2521 -67532.5301 -632.8338 0.0000 0.0000 21997.8203 -27078.0011 310.8623 -49075.8214 -26922.0787 309.7622 364.1393 365.0272 312244.7762 -9.7454 -10.1043 PRESSURE: 41319500 -231.568 -162.287 -302.714 -162.287 450.279 -230.588 -302.714 -230.588 -630.112 GPRESSURE: 41319500 -287.209 -91.8844 -77.6283 -222.852 423.462 -223.335 -561.433 -206.026 -549.998 PRESSAVG: 41319500 -14.8766 -13.5382 49.3148 -13.5382 57.2506 10.3173 49.3148 10.3173 -35.3897 GPRESSAVG: 41319500 -13.6201 -12.5718 49.9564 -14.0078 55.5207 10.7317 48.3462 10.0765 -35.8629 TIMING: 41319500 CPU: 1365.73, 0.00908394/step Wall: 1365.73, 0.00908394/step, 21.9036 hours remaining, 3611.804688 MB of memory in use. ENERGY: 41319500 1834.9903 10379.2692 6849.9005 87.0026 -67754.9866 -694.4377 0.0000 0.0000 22099.4785 -27198.7832 312.2989 -49298.2616 -27023.8891 310.1430 -137.1337 -137.9154 309795.7088 2.3281 2.0126 WRITING COORDINATES TO DCD FILE AT STEP 41320000 WRITING COORDINATES TO RESTART FILE AT STEP 41320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41320000 -624.571 201.714 334.53 201.714 -464.561 144.91 334.53 144.91 81.9995 GPRESSURE: 41320000 -545.686 401.964 302.134 271.281 -469.207 59.2538 241.718 150.875 20.8959 PRESSAVG: 41320000 -40.854 2.7284 13.6825 2.7284 81.7804 19.0185 13.6825 19.0185 -3.2228 GPRESSAVG: 41320000 -41.8708 1.88497 13.7716 4.15601 81.2924 19.2761 14.1267 17.5652 -1.42628 TIMING: 41320000 CPU: 1370.3, 0.00914958/step Wall: 1370.3, 0.00914958/step, 22.0607 hours remaining, 3623.804688 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: 41320000 1871.3638 10342.4963 6867.5929 85.4657 -67478.5825 -830.1974 0.0000 0.0000 22040.3517 -27101.5095 311.4633 -49141.8612 -26934.5756 310.6927 -335.7109 -331.3322 310523.5580 12.5679 12.6651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41320000 PRESSURE: 41320500 140.717 -158.582 139.414 -158.582 385.759 6.73136 139.414 6.73136 -750.652 GPRESSURE: 41320500 -9.0655 -27.9092 -36.3109 -113.752 308.689 -14.6514 151.047 -213.117 -520.387 PRESSAVG: 41320500 -65.4794 11.8207 47.1401 11.8207 -6.82084 36.3231 47.1401 36.3231 27.4083 GPRESSAVG: 41320500 -64.8429 12.2937 45.7672 7.79491 -5.58693 38.663 47.0905 37.513 27.0549 TIMING: 41320500 CPU: 1374.84, 0.0090697/step Wall: 1374.84, 0.0090697/step, 21.8668 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41320500 1876.0194 10491.1058 6839.6197 78.9081 -67346.0193 -841.0288 0.0000 0.0000 21872.8348 -27028.5603 309.0961 -48901.3951 -26867.6864 310.4731 -74.7252 -73.5877 310949.6316 -14.9640 -14.4583 LDB: ============= START OF LOAD BALANCING ============== 1376.79 LDB: ============== END OF LOAD BALANCING =============== 1376.79 LDB: =============== DONE WITH MIGRATION ================ 1376.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1377.15 LDB: Largest compute 90 load 0.036122 is 11.9% of average load 0.303434 LDB: Average compute 0.011401 is 3.8% of average load 0.303434 LDB: TIME 1377.15 LOAD: AVG 0.303434 MAX 0.334392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3623.8 MB LDB: TIME 1377.15 LOAD: AVG 0.303434 MAX 0.334392 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3623.8 MB LDB: TIME 1377.16 LOAD: AVG 0.303434 MAX 0.321636 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3623.8 MB LDB: ============== END OF LOAD BALANCING =============== 1377.16 LDB: =============== DONE WITH MIGRATION ================ 1377.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41321000 -290.589 -178.589 42.0051 -178.589 18.8047 82.0758 42.0051 82.0758 -287.151 GPRESSURE: 41321000 -337.032 -239.706 15.8996 -346.315 12.7739 154.425 115.581 -33.9748 -162.656 PRESSAVG: 41321000 -36.9868 59.3122 -61.6689 59.3122 112.877 29.8281 -61.6689 29.8281 -23.1175 GPRESSAVG: 41321000 -36.7418 58.6507 -60.2736 60.2819 114.977 30.3302 -61.0856 32.612 -23.9028 TIMING: 41321000 CPU: 1379.41, 0.00913614/step Wall: 1379.41, 0.00913614/step, 22.0257 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41321000 1899.9189 10463.7252 6902.9049 92.2895 -67724.5219 -704.2943 0.0000 0.0000 22018.9645 -27051.0133 311.1611 -49069.9778 -26876.1313 311.5875 -186.3119 -162.3046 310430.9062 17.5908 18.1108 PRESSURE: 41321500 -142.831 256.867 -138.447 256.867 169.018 -17.5395 -138.447 -17.5395 415.104 GPRESSURE: 41321500 -126.801 158.746 -168.075 279.681 174.339 -11.3462 -188.748 178.351 398.487 PRESSAVG: 41321500 9.58526 55.8591 -8.39186 55.8591 57.3948 13.0774 -8.39186 13.0774 -9.94575 GPRESSAVG: 41321500 11.2296 56.4998 -10.0529 55.4708 57.3159 9.67639 -7.66699 13.9534 -9.41425 TIMING: 41321500 CPU: 1383.97, 0.00913094/step Wall: 1383.97, 0.00913094/step, 22.0119 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41321500 1910.8079 10417.6545 6868.7719 85.1900 -67673.1862 -474.2366 0.0000 0.0000 21908.9890 -26956.0094 309.6070 -48864.9985 -26789.1609 311.7115 147.0970 148.6749 310420.9539 19.0114 19.7104 PRESSURE: 41322000 -519.377 6.83667 -236.645 6.83667 -137.042 -283.187 -236.645 -283.187 -557.574 GPRESSURE: 41322000 -621.866 215.566 -435.797 40.4163 37.2917 -284.541 -360.6 -257.414 -529.588 PRESSAVG: 41322000 -74.8799 33.144 59.1069 33.144 102.478 -36.837 59.1069 -36.837 14.7397 GPRESSAVG: 41322000 -74.6472 36.861 59.6307 32.5349 101.595 -36.1523 57.1569 -38.0805 14.9193 TIMING: 41322000 CPU: 1388.56, 0.00917707/step Wall: 1388.56, 0.00917707/step, 22.1218 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41322000 1903.7479 10343.5156 6877.6525 89.9027 -67573.6906 -741.6305 0.0000 0.0000 21935.7706 -27164.7317 309.9855 -49100.5024 -26993.2163 310.8433 -404.6643 -371.3875 310339.8917 14.1126 13.9556 LDB: ============= START OF LOAD BALANCING ============== 1391.42 LDB: ============== END OF LOAD BALANCING =============== 1391.42 LDB: =============== DONE WITH MIGRATION ================ 1391.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1391.79 LDB: Largest compute 116 load 0.035416 is 11.7% of average load 0.302948 LDB: Average compute 0.011347 is 3.7% of average load 0.302948 LDB: TIME 1391.79 LOAD: AVG 0.302948 MAX 0.330297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3623.8 MB LDB: TIME 1391.8 LOAD: AVG 0.302948 MAX 0.330297 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3623.8 MB LDB: TIME 1391.8 LOAD: AVG 0.302948 MAX 0.320841 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3623.8 MB LDB: ============== END OF LOAD BALANCING =============== 1391.8 LDB: =============== DONE WITH MIGRATION ================ 1391.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41322500 -5.60761 -291.252 -288.498 -291.252 214.333 -395.675 -288.498 -395.675 -312.946 GPRESSURE: 41322500 -132.492 -170.189 -295.543 -108.317 330.536 -257.559 -344.275 -407.289 -180.57 PRESSAVG: 41322500 -65.1894 27.2908 -26.4445 27.2908 31.1967 -86.3636 -26.4445 -86.3636 8.6456 GPRESSAVG: 41322500 -65.6162 25.6153 -26.8001 28.8025 32.7992 -85.749 -26.6522 -84.525 9.7113 TIMING: 41322500 CPU: 1393.13, 0.00914669/step Wall: 1393.13, 0.00914669/step, 22.0473 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41322500 1894.7369 10272.9782 6916.3236 85.6425 -67296.8922 -959.4231 0.0000 0.0000 22067.5304 -27019.1037 311.8474 -49086.6341 -26839.0669 310.4678 -34.7400 5.8246 311222.8751 -8.4490 -7.7019 PRESSURE: 41323000 -289.895 273.812 -332.297 273.812 -486.34 -505.535 -332.297 -505.535 176.893 GPRESSURE: 41323000 -248.448 304.236 -361.926 233.696 -547.201 -699.101 -416.825 -302.735 227.037 PRESSAVG: 41323000 -4.00875 42.4231 -53.6345 42.4231 -20.6261 -22.023 -53.6345 -22.023 29.8055 GPRESSAVG: 41323000 -4.32272 44.1713 -52.8749 43.8379 -20.579 -24.1194 -54.7398 -23.469 30.3406 TIMING: 41323000 CPU: 1397.68, 0.00909845/step Wall: 1397.68, 0.00909845/step, 21.9298 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41323000 1856.7181 10374.2251 6813.0964 88.8811 -67664.5148 -651.8463 0.0000 0.0000 21865.7795 -27317.6608 308.9964 -49183.4404 -27148.2405 309.9139 -199.7807 -189.5373 309719.7035 1.7236 1.8130 PRESSURE: 41323500 335.621 -499.582 -298.243 -499.582 569.996 -317.226 -298.243 -317.226 -48.5476 GPRESSURE: 41323500 489.032 -479.024 -204.614 -294.94 466.84 -220.99 -380.762 19.4445 -138.662 PRESSAVG: 41323500 13.8762 23.0118 -56.4297 23.0118 -8.74881 -4.65266 -56.4297 -4.65266 35.1308 GPRESSAVG: 41323500 12.4252 25.7384 -55.1427 23.3645 -10.3945 -4.37453 -55.7808 -4.31036 35.9708 TIMING: 41323500 CPU: 1402.26, 0.0091446/step Wall: 1402.26, 0.0091446/step, 22.0398 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41323500 1861.4810 10369.9269 6913.1071 86.2385 -67547.6083 -805.0296 0.0000 0.0000 22012.8655 -27109.0190 311.0749 -49121.8845 -26941.6604 310.7035 285.6899 272.4033 309432.7574 13.4194 12.6672 LDB: ============= START OF LOAD BALANCING ============== 1406.03 LDB: ============== END OF LOAD BALANCING =============== 1406.03 LDB: =============== DONE WITH MIGRATION ================ 1406.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1406.4 LDB: Largest compute 2512 load 0.038603 is 12.7% of average load 0.303537 LDB: Average compute 0.011368 is 3.7% of average load 0.303537 LDB: TIME 1406.4 LOAD: AVG 0.303537 MAX 0.33247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3623.8 MB LDB: TIME 1406.4 LOAD: AVG 0.303537 MAX 0.33247 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3623.8 MB LDB: TIME 1406.4 LOAD: AVG 0.303537 MAX 0.321716 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3623.8 MB LDB: ============== END OF LOAD BALANCING =============== 1406.41 LDB: =============== DONE WITH MIGRATION ================ 1406.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 41324000 -78.4087 29.9396 -217.2 29.9396 53.9849 140.767 -217.2 140.767 78.2623 GPRESSURE: 41324000 42.3571 -5.39021 -248.38 112.692 -5.74881 266.245 -205.953 234.972 56.0741 PRESSAVG: 41324000 44.6852 -6.61115 -70.4292 -6.61115 -27.7842 -9.87882 -70.4292 -9.87882 29.915 GPRESSAVG: 41324000 44.4568 -7.70608 -69.8138 -6.86579 -27.6016 -10.4126 -69.7934 -10.6886 30.0849 TIMING: 41324000 CPU: 1406.83, 0.0091486/step Wall: 1406.83, 0.0091486/step, 22.0481 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41324000 1857.2190 10266.0592 6901.9636 82.0526 -67659.9428 -690.7453 0.0000 0.0000 21891.7865 -27351.6072 309.3639 -49243.3938 -27177.4044 309.5435 17.9461 30.8941 311060.7301 15.6053 15.6467 PRESSURE: 41324500 -138.504 -339.303 303.624 -339.303 70.6563 13.346 303.624 13.346 -82.4778 GPRESSURE: 41324500 -67.7572 -294.141 313.634 -291.001 104.299 73.7536 411.692 233.112 -133.369 PRESSAVG: 41324500 -0.46951 -40.7585 -12.889 -40.7585 51.5601 -14.121 -12.889 -14.121 -33.5395 GPRESSAVG: 41324500 0.338033 -40.9656 -11.2057 -41.4921 51.0094 -14.7149 -13.1193 -13.4688 -35.3317 TIMING: 41324500 CPU: 1411.4, 0.00914048/step Wall: 1411.4, 0.00914048/step, 22.0273 hours remaining, 3623.804688 MB of memory in use. ENERGY: 41324500 1876.5735 10387.0733 6899.3653 83.1308 -67577.2612 -756.5152 0.0000 0.0000 21812.6436 -27274.9899 308.2455 -49087.6335 -27110.8781 310.2256 -50.1086 -32.2755 310576.7233 5.8503 5.3386 WRITING COORDINATES TO DCD FILE AT STEP 41325000 WRITING COORDINATES TO RESTART FILE AT STEP 41325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41325000 4.48344 388.888 -215.4 388.888 223.203 349.523 -215.4 349.523 62.856 GPRESSURE: 41325000 54.5196 437.583 -138.183 121.72 240.851 375.101 -674.741 137.982 94.1382 PRESSAVG: 41325000 -15.3436 -15.0379 -37.0468 -15.0379 75.8723 5.2587 -37.0468 5.2587 11.0467 GPRESSAVG: 41325000 -15.1 -13.5728 -38.8756 -16.9592 74.965 5.46548 -38.0674 4.69022 12.4974 TIMING: 41325000 CPU: 1415.97, 0.00914117/step Wall: 1415.97, 0.00914117/step, 22.0277 hours remaining, 3629.804688 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: 41325000 1833.3762 10328.1195 6912.6104 74.9428 -67719.6878 -707.8418 0.0000 0.0000 22074.1954 -27204.2853 311.9416 -49278.4807 -27036.6025 309.9690 96.8474 129.8364 311023.0952 23.8585 24.1208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41325000 LDB: ============= START OF LOAD BALANCING ============== 1420.66 LDB: ============== END OF LOAD BALANCING =============== 1420.66 LDB: =============== DONE WITH MIGRATION ================ 1420.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1421.02 LDB: Largest compute 2520 load 0.036596 is 12.1% of average load 0.301603 LDB: Average compute 0.011335 is 3.8% of average load 0.301603 LDB: TIME 1421.02 LOAD: AVG 0.301603 MAX 0.325967 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1421.02 LOAD: AVG 0.301603 MAX 0.325967 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1421.03 LOAD: AVG 0.301603 MAX 0.319387 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1421.03 LDB: =============== DONE WITH MIGRATION ================ 1421.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 41325500 13.203 -282.054 57.0327 -282.054 20.2829 -218.292 57.0327 -218.292 -334.893 GPRESSURE: 41325500 11.8713 -297.724 252.373 -338.045 78.4146 -321.939 47.0563 -185.768 -283.028 PRESSAVG: 41325500 66.0047 54.3383 -20.9321 54.3383 -37.6057 -0.778963 -20.9321 -0.778963 -4.09844 GPRESSAVG: 41325500 66.1788 52.7485 -21.5578 55.7527 -38.4163 0.479272 -19.0748 -1.95067 -5.75066 TIMING: 41325500 CPU: 1420.54, 0.00914402/step Wall: 1420.54, 0.00914402/step, 22.0333 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41325500 1875.5529 10352.8392 6825.5797 86.9938 -67412.5344 -817.2520 0.0000 0.0000 21878.4585 -27210.3624 309.1755 -49088.8209 -27036.4859 309.6347 -100.4691 -64.2473 311695.8246 8.1002 7.3373 PRESSURE: 41326000 -759.447 -296.348 447.418 -296.348 -274.03 154.11 447.418 154.11 -45.0933 GPRESSURE: 41326000 -606.911 -150.142 274.709 -94.3686 -397.059 84.1041 313.454 45.8455 51.0881 PRESSAVG: 41326000 -36.8253 59.9498 81.3459 59.9498 97.2318 -12.6632 81.3459 -12.6632 -19.424 GPRESSAVG: 41326000 -38.0838 61.356 80.8901 59.7773 97.2468 -13.647 81.1488 -11.1191 -19.4002 TIMING: 41326000 CPU: 1425.08, 0.00907372/step Wall: 1425.08, 0.00907372/step, 21.8626 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41326000 1832.7917 10400.7670 6902.6881 74.0014 -67474.6286 -825.3506 0.0000 0.0000 21758.9154 -27330.8157 307.4862 -49089.7311 -27168.4126 309.2524 -359.5234 -317.6276 311915.8569 13.6608 13.2543 PRESSURE: 41326500 -21.7061 464.572 22.4773 464.572 -424.76 9.44015 22.4773 9.44015 -293.019 GPRESSURE: 41326500 -142.784 462.775 -15.9362 412.757 -462.32 -15.2798 -2.60714 26.4371 -82.7263 PRESSAVG: 41326500 -63.8938 52.2546 -32.0952 52.2546 53.213 1.17525 -32.0952 1.17525 -13.4709 GPRESSAVG: 41326500 -64.6949 50.7455 -33.8786 54.9021 52.9656 2.42611 -32.6831 1.04664 -12.3111 TIMING: 41326500 CPU: 1429.67, 0.00917525/step Wall: 1429.67, 0.00917525/step, 22.106 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41326500 1900.1377 10272.5515 6896.3721 81.3158 -67681.0325 -812.3318 0.0000 0.0000 21845.8066 -27497.1806 308.7141 -49342.9872 -27326.2387 308.8852 -246.4949 -229.2769 310984.0756 -8.0506 -8.0134 LDB: ============= START OF LOAD BALANCING ============== 1435.27 LDB: ============== END OF LOAD BALANCING =============== 1435.27 LDB: =============== DONE WITH MIGRATION ================ 1435.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1435.64 LDB: Largest compute 280 load 0.039508 is 13.0% of average load 0.303164 LDB: Average compute 0.011333 is 3.7% of average load 0.303164 LDB: TIME 1435.64 LOAD: AVG 0.303164 MAX 0.331444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1435.65 LOAD: AVG 0.303164 MAX 0.331444 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1435.65 LOAD: AVG 0.303164 MAX 0.321162 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1435.65 LDB: =============== DONE WITH MIGRATION ================ 1435.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41327000 -787.045 240.451 131.71 240.451 -172.255 -337.806 131.71 -337.806 113.326 GPRESSURE: 41327000 -735.122 399.446 42.1354 113.682 -1.30226 -294.06 -28.0832 -165.43 -66.5375 PRESSAVG: 41327000 -14.314 38.8247 -8.14075 38.8247 21.648 18.7656 -8.14075 18.7656 29.096 GPRESSAVG: 41327000 -12.2607 38.6138 -7.62251 38.0019 20.238 18.0124 -10.7774 18.1526 28.8387 TIMING: 41327000 CPU: 1434.26, 0.00917926/step Wall: 1434.26, 0.00917926/step, 22.1144 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41327000 1835.3903 10260.9150 6858.8244 78.6477 -67595.5825 -774.5812 0.0000 0.0000 21859.2046 -27477.1817 308.9035 -49336.3863 -27301.9115 308.6376 -281.9915 -267.6537 311931.0277 12.1434 12.2720 PRESSURE: 41327500 -435.539 -28.5527 25.4944 -28.5527 115.496 -71.5399 25.4944 -71.5399 -110.938 GPRESSURE: 41327500 -421.373 86.569 64.0659 -30.8732 130.188 -60.0868 -34.2291 -228.325 -54.7764 PRESSAVG: 41327500 -15.3607 -8.95994 26.8119 -8.95994 89.6906 27.5266 26.8119 27.5266 23.009 GPRESSAVG: 41327500 -16.0501 -7.33239 26.7054 -10.4957 90.8485 26.2718 29.8124 27.4159 22.5666 TIMING: 41327500 CPU: 1438.8, 0.0090927/step Wall: 1438.8, 0.0090927/step, 21.9046 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41327500 1912.8857 10178.5224 6907.7281 78.4458 -67667.1011 -709.8700 0.0000 0.0000 21801.4856 -27497.9035 308.0878 -49299.3891 -27331.8535 308.6881 -143.6602 -115.3205 310730.5355 32.4463 32.4550 PRESSURE: 41328000 -119.38 153.644 -54.2193 153.644 121.383 -163.971 -54.2193 -163.971 -324.686 GPRESSURE: 41328000 -79.4028 186.614 50.1471 329.686 94.4995 -182.612 -38.3368 -216.44 -286.406 PRESSAVG: 41328000 5.93256 -3.72361 29.096 -3.72361 4.98131 3.19287 29.096 3.19287 -24.3266 GPRESSAVG: 41328000 5.92275 -5.62398 30.818 -1.95678 4.81841 4.54639 27.2892 3.8008 -23.7978 TIMING: 41328000 CPU: 1443.35, 0.00909942/step Wall: 1443.35, 0.00909942/step, 21.9195 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41328000 1834.5943 10360.4576 6893.1651 62.0790 -67869.1998 -659.9201 0.0000 0.0000 21927.3435 -27451.4804 309.8664 -49378.8239 -27281.5028 309.2532 -107.5612 -90.4363 310558.2745 -4.4709 -4.3522 PRESSURE: 41328500 -157.025 17.9738 -286.227 17.9738 394.665 -6.3846 -286.227 -6.3846 -45.1254 GPRESSURE: 41328500 -149.681 -21.6518 -278.747 18.9827 370.457 -132.225 -299.897 60.7845 -3.87498 PRESSAVG: 41328500 -64.2387 -25.1149 -36.5818 -25.1149 8.40936 -21.8695 -36.5818 -21.8695 -12.582 GPRESSAVG: 41328500 -63.7003 -23.5835 -38.3372 -29.551 8.04032 -22.1607 -37.2633 -21.1995 -13.0734 TIMING: 41328500 CPU: 1447.9, 0.00909526/step Wall: 1447.9, 0.00909526/step, 21.9082 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41328500 1918.9854 10420.7924 6885.2124 88.0117 -67681.6730 -636.1527 0.0000 0.0000 21921.8550 -27082.9687 309.7888 -49004.8237 -26913.2392 309.2024 64.1716 72.3005 311319.8661 -22.8038 -22.9111 LDB: ============= START OF LOAD BALANCING ============== 1449.85 LDB: ============== END OF LOAD BALANCING =============== 1449.85 LDB: =============== DONE WITH MIGRATION ================ 1449.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1450.22 LDB: Largest compute 136 load 0.041609 is 13.8% of average load 0.301909 LDB: Average compute 0.011362 is 3.8% of average load 0.301909 LDB: TIME 1450.22 LOAD: AVG 0.301909 MAX 0.328742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1450.22 LOAD: AVG 0.301909 MAX 0.328742 PROXIES: TOTAL 1126 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1450.23 LOAD: AVG 0.301909 MAX 0.319949 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1450.23 LDB: =============== DONE WITH MIGRATION ================ 1450.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 41329000 -234.792 23.0829 14.2012 23.0829 -477.158 106.899 14.2012 106.899 -236.272 GPRESSURE: 41329000 -195.17 252.095 184.533 175.119 -515.198 68.3154 -76.4273 184.469 -186.802 PRESSAVG: 41329000 -98.83 12.5611 -26.1763 12.5611 48.6466 -18.2793 -26.1763 -18.2793 -14.0714 GPRESSAVG: 41329000 -98.3056 14.579 -24.7633 13.1084 49.386 -18.3065 -26.6392 -16.9348 -13.7069 TIMING: 41329000 CPU: 1452.46, 0.0091123/step Wall: 1452.46, 0.0091123/step, 21.948 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41329000 1903.3438 10323.9594 6903.0350 97.4702 -67599.1802 -765.1406 0.0000 0.0000 22089.2091 -27047.3033 312.1538 -49136.5123 -26874.9307 310.9838 -316.0740 -299.0570 311448.2586 -21.4183 -20.8755 PRESSURE: 41329500 194.115 -184.418 74.1212 -184.418 6.68307 -217.923 74.1212 -217.923 184.827 GPRESSURE: 41329500 193.978 -204.866 105.796 -10.7382 -142.212 -128.345 -56.9794 -210.436 328.481 PRESSAVG: 41329500 -113.737 -37.8072 -6.27148 -37.8072 111.837 -44.3748 -6.27148 -44.3748 -2.1443 GPRESSAVG: 41329500 -114.71 -40.6997 -7.66785 -38.4588 110.295 -43.9826 -7.59968 -44.536 -2.00574 TIMING: 41329500 CPU: 1457, 0.00907676/step Wall: 1457, 0.00907676/step, 21.8611 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41329500 1840.2567 10410.3752 6927.4456 87.1645 -67708.0966 -680.6268 0.0000 0.0000 21936.7686 -27186.7128 309.9996 -49123.4814 -27008.2534 310.4875 128.5418 126.7488 310871.9877 -1.3479 -2.1402 WRITING COORDINATES TO DCD FILE AT STEP 41330000 WRITING COORDINATES TO RESTART FILE AT STEP 41330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41330000 -448.093 31.8427 -91.9946 31.8427 -7.79817 -430.078 -91.9946 -430.078 275.308 GPRESSURE: 41330000 -479.816 101.59 -120.62 -47.2091 12.0749 -274.628 -148.916 -439.646 307.773 PRESSAVG: 41330000 -55.0971 23.2853 -51.1252 23.2853 106.426 -15.7143 -51.1252 -15.7143 -17.0861 GPRESSAVG: 41330000 -55.2105 23.5833 -48.8156 24.234 105.276 -15.184 -52.4942 -16.0615 -16.9847 TIMING: 41330000 CPU: 1461.56, 0.00912156/step Wall: 1461.56, 0.00912156/step, 21.9677 hours remaining, 3629.804688 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: 41330000 1885.5551 10296.3727 6913.5157 81.5379 -67933.1256 -633.5084 0.0000 0.0000 21981.2529 -27408.3998 310.6282 -49389.6526 -27235.0336 309.8369 -60.1941 -53.3229 310618.8331 11.4143 11.0270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41330000 LDB: ============= START OF LOAD BALANCING ============== 1464.42 LDB: ============== END OF LOAD BALANCING =============== 1464.42 LDB: =============== DONE WITH MIGRATION ================ 1464.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1464.79 LDB: Largest compute 136 load 0.038505 is 12.7% of average load 0.302745 LDB: Average compute 0.011367 is 3.8% of average load 0.302745 LDB: TIME 1464.79 LOAD: AVG 0.302745 MAX 0.328169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1464.79 LOAD: AVG 0.302745 MAX 0.328169 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1464.79 LOAD: AVG 0.302745 MAX 0.320541 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1464.8 LDB: =============== DONE WITH MIGRATION ================ 1464.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41330500 -717.364 -58.6154 -7.95065 -58.6154 -476.288 15.358 -7.95065 15.358 358.01 GPRESSURE: 41330500 -710.569 42.4365 -56.205 96.3039 -254.053 -72.2057 -212.742 -30.9041 202.37 PRESSAVG: 41330500 -33.2869 -4.89883 -49.9613 -4.89883 34.5268 -1.54453 -49.9613 -1.54453 18.8454 GPRESSAVG: 41330500 -34.7715 -4.80617 -50.3563 -4.19533 36.2433 -2.89197 -49.4236 1.00989 17.6972 TIMING: 41330500 CPU: 1466.15, 0.00918817/step Wall: 1466.15, 0.00918817/step, 22.1269 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41330500 1922.8496 10377.7870 6860.6253 79.3905 -67763.1198 -599.3206 0.0000 0.0000 21726.1847 -27395.6033 307.0237 -49121.7880 -27230.1436 309.2862 -278.5473 -254.0842 311014.6257 6.6951 6.3897 PRESSURE: 41331000 -389.821 -94.7663 10.487 -94.7663 -666.445 15.2072 10.487 15.2072 -163.612 GPRESSURE: 41331000 -276.864 -158.606 -31.7252 -174.097 -639.063 87.6789 -5.71328 38.2018 -228.253 PRESSAVG: 41331000 -22.4705 -31.9499 -48.5515 -31.9499 36.8477 -33.5172 -48.5515 -33.5172 -0.23481 GPRESSAVG: 41331000 -21.5978 -32.5971 -48.6001 -32.6871 37.5015 -31.8944 -47.3199 -36.9008 0.284633 TIMING: 41331000 CPU: 1470.76, 0.00921511/step Wall: 1470.76, 0.00921511/step, 22.1905 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41331000 1878.2708 10383.0591 6839.3753 97.1973 -67695.6338 -696.3932 0.0000 0.0000 21957.9892 -27236.1351 310.2994 -49194.1243 -27055.8868 309.5889 -406.6259 -381.3929 312264.2456 4.7141 5.3961 PRESSURE: 41331500 401.855 -9.04725 43.6225 -9.04725 -283.211 -161.454 43.6225 -161.454 20.6562 GPRESSURE: 41331500 232.257 -185.121 79.496 -54.3242 -134.725 -253.337 93.7372 133.238 87.8852 PRESSAVG: 41331500 -59.596 59.2436 4.45192 59.2436 71.1419 -1.75538 4.45192 -1.75538 -28.643 GPRESSAVG: 41331500 -60.7028 59.4615 6.02303 60.4182 71.2699 -1.03411 3.71337 -1.44222 -28.763 TIMING: 41331500 CPU: 1475.28, 0.00903457/step Wall: 1475.28, 0.00903457/step, 21.7545 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41331500 1866.4396 10334.2001 6849.0443 82.9900 -67942.4342 -452.6030 0.0000 0.0000 22006.4410 -27255.9222 310.9841 -49262.3632 -27079.0051 309.9602 46.4333 61.8057 312385.1216 -5.6990 -6.0653 LDB: ============= START OF LOAD BALANCING ============== 1479.04 LDB: ============== END OF LOAD BALANCING =============== 1479.04 LDB: =============== DONE WITH MIGRATION ================ 1479.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1479.41 LDB: Largest compute 136 load 0.036299 is 12.1% of average load 0.301194 LDB: Average compute 0.011316 is 3.8% of average load 0.301194 LDB: TIME 1479.41 LOAD: AVG 0.301194 MAX 0.327832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1479.42 LOAD: AVG 0.301194 MAX 0.327832 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1479.42 LOAD: AVG 0.301194 MAX 0.318356 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1479.42 LDB: =============== DONE WITH MIGRATION ================ 1479.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 41332000 72.7516 -321.682 -17.0392 -321.682 227.243 -250.658 -17.0392 -250.658 -420.519 GPRESSURE: 41332000 25.1658 -176.491 -169.734 -102.326 287.868 -332.312 98.7257 -283.754 -364.807 PRESSAVG: 41332000 -36.4421 50.5022 -0.899556 50.5022 90.1862 1.66713 -0.899556 1.66713 -3.36944 GPRESSAVG: 41332000 -37.6903 49.1963 0.468357 48.4897 89.1749 0.801193 -0.891319 1.32008 -4.09465 TIMING: 41332000 CPU: 1479.85, 0.00914279/step Wall: 1479.85, 0.00914279/step, 22.0138 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41332000 1846.3999 10400.1072 6853.8729 90.9028 -67508.4247 -754.8524 0.0000 0.0000 21865.7309 -27206.2634 308.9957 -49071.9942 -27039.8687 309.8086 -40.1750 -17.2577 312435.7827 16.7916 15.7967 PRESSURE: 41332500 104.583 -154.702 130.632 -154.702 -215.959 -296.202 130.632 -296.202 -124.645 GPRESSURE: 41332500 28.5755 -154.563 268.34 -21.0472 -92.5905 -167.995 317.963 -32.3255 -116.587 PRESSAVG: 41332500 -0.781562 5.20814 -34.3252 5.20814 -1.2897 -66.4512 -34.3252 -66.4512 16.9122 GPRESSAVG: 41332500 -0.949262 3.99789 -33.7394 4.78436 -0.624488 -68.2806 -34.946 -64.455 15.2799 TIMING: 41332500 CPU: 1484.4, 0.00911531/step Wall: 1484.4, 0.00911531/step, 21.9464 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41332500 1895.4787 10351.1377 6869.7564 79.2104 -67906.8412 -515.4834 0.0000 0.0000 21932.5884 -27294.1530 309.9405 -49226.7413 -27125.5292 310.1007 -78.6735 -60.2006 311659.4017 4.9470 4.5687 PRESSURE: 41333000 -229.644 -25.1529 68.9524 -25.1529 464.751 262.191 68.9524 262.191 187.72 GPRESSURE: 41333000 -216.067 -74.3693 136.439 -57.1075 310.005 206.854 307.574 408.327 375.177 PRESSAVG: 41333000 -42.5268 37.5749 -38.5074 37.5749 -30.0775 22.5096 -38.5074 22.5096 -51.0239 GPRESSAVG: 41333000 -44.2557 36.3763 -37.0105 41.7404 -30.0458 23.0257 -38.385 20.9203 -50.5642 TIMING: 41333000 CPU: 1488.96, 0.0091144/step Wall: 1488.96, 0.0091144/step, 21.9429 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41333000 1882.0035 10340.5698 6892.0054 91.2279 -67742.8141 -643.2609 0.0000 0.0000 21879.6172 -27300.6512 309.1919 -49180.2684 -27124.3379 309.2488 140.9425 156.3717 311817.7392 -41.2094 -41.6219 LDB: ============= START OF LOAD BALANCING ============== 1493.63 LDB: ============== END OF LOAD BALANCING =============== 1493.63 LDB: =============== DONE WITH MIGRATION ================ 1493.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1494 LDB: Largest compute 136 load 0.037646 is 12.5% of average load 0.301150 LDB: Average compute 0.011332 is 3.8% of average load 0.301150 LDB: TIME 1494 LOAD: AVG 0.30115 MAX 0.325383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1494 LOAD: AVG 0.30115 MAX 0.325383 PROXIES: TOTAL 1125 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1494.01 LOAD: AVG 0.30115 MAX 0.318455 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1494.01 LDB: =============== DONE WITH MIGRATION ================ 1494.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41333500 748.196 93.2435 372.274 93.2435 538.388 46.127 372.274 46.127 -340.286 GPRESSURE: 41333500 620.725 62.2569 409.041 -16.4436 611.372 114.713 557.326 -64.292 -339.229 PRESSAVG: 41333500 40.6962 0.390615 14.8073 0.390615 -38.9384 45.8823 14.8073 45.8823 1.65956 GPRESSAVG: 41333500 41.1113 2.37405 15.6785 0.614412 -39.1727 47.5509 14.2392 47.0264 0.544852 TIMING: 41333500 CPU: 1493.51, 0.00909462/step Wall: 1493.51, 0.00909462/step, 21.894 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41333500 1880.0556 10328.3877 6902.5872 82.4718 -67800.1781 -571.3595 0.0000 0.0000 22057.9729 -27120.0623 311.7124 -49178.0352 -26933.8183 310.4303 315.4325 297.6227 310605.5839 1.1391 0.8278 PRESSURE: 41334000 -261.895 85.3829 162.916 85.3829 23.0053 -34.2681 162.916 -34.2681 -391.077 GPRESSURE: 41334000 -381.881 -201.363 90.819 90.9681 69.2091 30.6004 70.0704 -139.667 -224.962 PRESSAVG: 41334000 40.5403 11.7309 -28.8649 11.7309 15.3029 22.2051 -28.8649 22.2051 -0.174361 GPRESSAVG: 41334000 42.4354 11.0725 -26.1657 12.6851 14.3407 22.1227 -29.37 22.6769 -0.400154 TIMING: 41334000 CPU: 1498.06, 0.00910466/step Wall: 1498.06, 0.00910466/step, 21.9169 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41334000 1851.4283 10479.6097 6929.9516 92.4507 -67788.4239 -801.8753 0.0000 0.0000 21997.5259 -27239.3330 310.8581 -49236.8590 -27072.1194 310.9867 -209.9890 -179.2113 309831.1150 18.5563 18.7920 PRESSURE: 41334500 92.2658 133.542 -353.265 133.542 128.577 199.322 -353.265 199.322 -227.885 GPRESSURE: 41334500 -85.0044 275.254 -196.612 137.755 113.551 53.8272 -381.895 191.192 20.4126 PRESSAVG: 41334500 -29.2463 -42.7886 -48.7935 -42.7886 17.5073 41.1755 -48.7935 41.1755 -51.1669 GPRESSAVG: 41334500 -27.9651 -43.2806 -49.8035 -43.2663 16.3256 41.9365 -47.6346 42.4889 -49.7161 TIMING: 41334500 CPU: 1502.63, 0.0091397/step Wall: 1502.63, 0.0091397/step, 22 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41334500 1865.7811 10384.3782 6837.4273 87.7655 -67703.3280 -734.3105 0.0000 0.0000 22035.4896 -27226.7967 311.3946 -49262.2863 -27058.7969 310.2795 -2.3473 16.3196 311172.8024 -20.9686 -20.4519 LDB: ============= START OF LOAD BALANCING ============== 1508.21 LDB: ============== END OF LOAD BALANCING =============== 1508.21 LDB: =============== DONE WITH MIGRATION ================ 1508.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1508.58 LDB: Largest compute 100 load 0.036610 is 12.1% of average load 0.301540 LDB: Average compute 0.011343 is 3.8% of average load 0.301540 LDB: TIME 1508.58 LOAD: AVG 0.30154 MAX 0.326279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1508.58 LOAD: AVG 0.30154 MAX 0.326279 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1508.58 LOAD: AVG 0.30154 MAX 0.3192 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1508.58 LDB: =============== DONE WITH MIGRATION ================ 1508.59 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41335000 WRITING COORDINATES TO RESTART FILE AT STEP 41335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41335000 41.6016 171.053 325.205 171.053 -49.6407 -107.351 325.205 -107.351 599.586 GPRESSURE: 41335000 78.2766 71.1232 236.34 278.431 -63.8821 -87.5396 351.788 8.2925 584.175 PRESSAVG: 41335000 -27.8322 25.2097 -30.5002 25.2097 30.2474 45.3782 -30.5002 45.3782 44.0521 GPRESSAVG: 41335000 -29.7748 24.6972 -32.2555 24.3011 30.4075 47.0576 -33.0909 43.0117 44.6231 TIMING: 41335000 CPU: 1507.3, 0.0093319/step Wall: 1507.3, 0.0093319/step, 22.4614 hours remaining, 3629.804688 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: 41335000 1902.4441 10354.2959 6908.1292 86.3981 -67550.8591 -787.0347 0.0000 0.0000 22051.6473 -27034.9794 311.6230 -49086.6266 -26860.6932 310.8267 197.1824 199.5231 312464.5243 15.4891 15.0853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41335000 PRESSURE: 41335500 -425.361 -512.727 -186.76 -512.727 -16.1468 115.667 -186.76 115.667 195.63 GPRESSURE: 41335500 -530.65 -392.723 -225.525 -435.216 135.502 14.6315 -185.8 -65.5897 214.784 PRESSAVG: 41335500 -4.79652 -29.3324 -98.1153 -29.3324 -6.24433 -31.9354 -98.1153 -31.9354 14.8849 GPRESSAVG: 41335500 -5.75483 -28.5382 -98.7455 -27.9025 -5.53308 -34.1063 -97.0778 -32.049 15.1286 TIMING: 41335500 CPU: 1511.91, 0.00922975/step Wall: 1511.91, 0.00922975/step, 22.2142 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41335500 1866.1604 10294.4478 6825.2176 83.9177 -67700.6177 -692.0723 0.0000 0.0000 21941.0429 -27381.9037 310.0600 -49322.9465 -27203.8673 309.6601 -81.9591 -60.1214 310961.5026 1.2814 1.2802 PRESSURE: 41336000 83.1339 183.363 -70.8948 183.363 -196.101 -22.8685 -70.8948 -22.8685 19.5119 GPRESSURE: 41336000 1.10551 156.781 -18.9993 90.5542 -43.6847 -17.0313 -250.358 72.8751 29.1063 PRESSAVG: 41336000 -34.5063 6.12893 -37.3941 6.12893 -7.89056 50.9819 -37.3941 50.9819 17.3047 GPRESSAVG: 41336000 -34.2948 5.44947 -36.1261 5.89727 -8.78804 53.6206 -37.7868 53.0193 16.6321 TIMING: 41336000 CPU: 1516.5, 0.00916978/step Wall: 1516.5, 0.00916978/step, 22.0686 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41336000 1871.4658 10360.0939 6882.5034 87.8580 -67518.5606 -741.7723 0.0000 0.0000 21902.0472 -27156.3647 309.5089 -49058.4118 -26983.1913 309.4852 -31.1516 -4.4910 311882.9256 -8.3641 -8.8169 PRESSURE: 41336500 -208.184 -435.237 -123.151 -435.237 315.365 -398.64 -123.151 -398.64 402.938 GPRESSURE: 41336500 -135.754 -435.991 -161.303 -322.307 349.134 -210.917 -58.9157 -371.484 417.766 PRESSAVG: 41336500 11.1651 -71.4361 -21.4115 -71.4361 9.13471 -9.97696 -21.4115 -9.97696 -19.4154 GPRESSAVG: 41336500 10.7555 -72.3797 -20.4566 -70.5768 7.19321 -11.4386 -20.0965 -9.7092 -18.5273 TIMING: 41336500 CPU: 1521.09, 0.00919408/step Wall: 1521.09, 0.00919408/step, 22.1258 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41336500 1832.5446 10431.5758 6876.4590 87.9028 -67671.5583 -633.2486 0.0000 0.0000 21914.9074 -27161.4174 309.6906 -49076.3248 -26997.8551 310.3776 170.0397 210.3820 312004.3650 0.2948 -0.1929 LDB: ============= START OF LOAD BALANCING ============== 1523.05 LDB: ============== END OF LOAD BALANCING =============== 1523.05 LDB: =============== DONE WITH MIGRATION ================ 1523.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1523.42 LDB: Largest compute 280 load 0.036148 is 12.0% of average load 0.301421 LDB: Average compute 0.011314 is 3.8% of average load 0.301421 LDB: TIME 1523.42 LOAD: AVG 0.301421 MAX 0.322847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1523.42 LOAD: AVG 0.301421 MAX 0.322847 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1523.42 LOAD: AVG 0.301421 MAX 0.319352 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1523.43 LDB: =============== DONE WITH MIGRATION ================ 1523.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 41337000 -251.284 214.742 -312.357 214.742 151.97 -19.3303 -312.357 -19.3303 -538.096 GPRESSURE: 41337000 -185.228 177.195 -222.871 359.067 114.25 -194.325 -139.583 -181.178 -559.955 PRESSAVG: 41337000 -35.4186 -20.4837 52.3086 -20.4837 50.8368 26.9983 52.3086 26.9983 -3.40469 GPRESSAVG: 41337000 -35.3366 -23.7362 54.3559 -20.6799 49.1874 25.5749 49.9668 25.3204 -5.20418 TIMING: 41337000 CPU: 1525.66, 0.00914161/step Wall: 1525.66, 0.00914161/step, 21.9983 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41337000 1935.8437 10290.3201 6893.6146 72.5912 -67734.0071 -697.3848 0.0000 0.0000 21891.4422 -27347.5801 309.3590 -49239.0224 -27175.8403 309.9882 -212.4702 -210.3109 311057.1509 4.0045 2.8822 PRESSURE: 41337500 115.245 -358.679 510.199 -358.679 346.061 141.806 510.199 141.806 -191.18 GPRESSURE: 41337500 73.2651 -269.586 509.125 -398.452 349.975 89.7813 463.499 189.643 -90.7588 PRESSAVG: 41337500 -22.3514 -5.45251 8.09088 -5.45251 43.0961 -12.6641 8.09088 -12.6641 16.5509 GPRESSAVG: 41337500 -22.0286 -7.43985 6.62415 -5.90983 44.4324 -13.7922 6.76355 -12.355 15.9464 TIMING: 41337500 CPU: 1530.18, 0.0090277/step Wall: 1530.18, 0.0090277/step, 21.7229 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41337500 1914.3606 10280.0577 6852.9412 88.8797 -67552.0552 -721.4743 0.0000 0.0000 21727.1064 -27410.1839 307.0367 -49137.2903 -27245.9367 308.6998 90.0422 110.8271 311077.5294 12.4319 12.7834 PRESSURE: 41338000 17.5516 351.912 227.059 351.912 -230.303 202.452 227.059 202.452 277.729 GPRESSURE: 41338000 -6.77657 455.248 302.99 181.117 -190.66 53.3463 205.724 172.482 384.672 PRESSAVG: 41338000 -109.333 -2.47524 17.3217 -2.47524 43.7094 65.157 17.3217 65.157 -4.47897 GPRESSAVG: 41338000 -110.684 -2.70509 17.5763 -4.08458 44.7929 66.6399 19.1231 63.7346 -4.49238 TIMING: 41338000 CPU: 1534.71, 0.00906869/step Wall: 1534.71, 0.00906869/step, 21.8203 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41338000 1857.0883 10309.1443 6870.9542 79.5470 -67567.5834 -609.2248 0.0000 0.0000 21821.2402 -27238.8343 308.3670 -49060.0744 -27069.8796 309.1426 21.6593 62.4119 311497.9470 -23.3677 -23.4612 LDB: ============= START OF LOAD BALANCING ============== 1537.57 LDB: ============== END OF LOAD BALANCING =============== 1537.57 LDB: =============== DONE WITH MIGRATION ================ 1537.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1537.93 LDB: Largest compute 280 load 0.041430 is 13.7% of average load 0.302356 LDB: Average compute 0.011354 is 3.8% of average load 0.302356 LDB: TIME 1537.93 LOAD: AVG 0.302356 MAX 0.32618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1537.94 LOAD: AVG 0.302356 MAX 0.32618 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1537.94 LOAD: AVG 0.302356 MAX 0.32015 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1537.94 LDB: =============== DONE WITH MIGRATION ================ 1537.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41338500 -120.137 121.703 245.157 121.703 -922.776 215.857 245.157 215.857 -240.851 GPRESSURE: 41338500 -193.037 40.9777 203.092 88.9021 -668.56 400.61 377.852 158.132 -393.363 PRESSAVG: 41338500 -67.0587 5.58609 7.19338 5.58609 91.6824 13.457 7.19338 13.457 -23.3481 GPRESSAVG: 41338500 -65.3798 5.87291 8.75951 7.77284 91.2182 12.2839 8.46261 12.847 -23.6727 TIMING: 41338500 CPU: 1539.28, 0.00913649/step Wall: 1539.28, 0.00913649/step, 21.9822 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41338500 1887.0427 10298.2128 6907.1177 77.4781 -67613.5582 -765.2540 0.0000 0.0000 21844.9466 -27364.0143 308.7020 -49208.9609 -27192.7020 309.5799 -427.9213 -418.3200 310990.7628 0.4252 0.7219 PRESSURE: 41339000 129.538 -193.32 237.288 -193.32 -336.754 -181.489 237.288 -181.489 -207.277 GPRESSURE: 41339000 120.765 -131.207 364.025 -29.9358 -387.092 -57.7894 61.968 -214.405 -16.0644 PRESSAVG: 41339000 -71.2664 22.4183 -49.0112 22.4183 85.8726 -14.2504 -49.0112 -14.2504 -30.7517 GPRESSAVG: 41339000 -72.217 22.8674 -49.2656 21.7533 84.6252 -14.8977 -48.9452 -14.4328 -29.8742 TIMING: 41339000 CPU: 1543.82, 0.00908444/step Wall: 1543.82, 0.00908444/step, 21.8556 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41339000 1842.2941 10304.8588 6900.6445 88.0830 -67632.0682 -710.8577 0.0000 0.0000 21969.7700 -27237.2756 310.4659 -49207.0456 -27050.3389 310.8267 -138.1643 -94.1302 311703.2434 -5.3818 -5.8220 PRESSURE: 41339500 675.971 -431.363 597.299 -431.363 304.247 5.61704 597.299 5.61704 641.162 GPRESSURE: 41339500 591.62 -278.01 363.12 -237.897 452.394 29.0197 384.538 -143.726 617.896 PRESSAVG: 41339500 31.5124 32.4708 8.81208 32.4708 -20.839 39.1461 8.81208 39.1461 -14.1027 GPRESSAVG: 41339500 33.5511 30.3751 8.00215 35.0433 -21.5039 38.6497 8.34491 39.9239 -13.7641 TIMING: 41339500 CPU: 1548.36, 0.00908195/step Wall: 1548.36, 0.00908195/step, 21.8484 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41339500 1883.9360 10399.0023 6874.7551 71.8850 -67802.4282 -454.9575 0.0000 0.0000 21945.4607 -27082.3467 310.1224 -49027.8074 -26930.6106 310.1830 540.4598 553.9702 310150.3570 -1.1431 -0.5723 LDB: ============= START OF LOAD BALANCING ============== 1552.11 LDB: ============== END OF LOAD BALANCING =============== 1552.11 LDB: =============== DONE WITH MIGRATION ================ 1552.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1552.48 LDB: Largest compute 107 load 0.036593 is 12.1% of average load 0.302532 LDB: Average compute 0.011377 is 3.8% of average load 0.302532 LDB: TIME 1552.49 LOAD: AVG 0.302532 MAX 0.334412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1552.49 LOAD: AVG 0.302532 MAX 0.334412 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1552.49 LOAD: AVG 0.302532 MAX 0.320649 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1552.49 LDB: =============== DONE WITH MIGRATION ================ 1552.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41340000 WRITING COORDINATES TO RESTART FILE AT STEP 41340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41340000 351.479 -236.825 -421.684 -236.825 125.338 -126.313 -421.684 -126.313 -47.4687 GPRESSURE: 41340000 234.319 -164.78 -362.248 -178.359 254.403 56.5182 -317.207 -154.307 39.5787 PRESSAVG: 41340000 -12.9301 2.17422 -23.0445 2.17422 30.0372 0.0320791 -23.0445 0.0320792 19.6325 GPRESSAVG: 41340000 -15.859 2.45843 -23.4081 -0.0128039 31.8825 1.67752 -24.043 -0.819743 17.8264 TIMING: 41340000 CPU: 1552.91, 0.00910172/step Wall: 1552.91, 0.00910172/step, 21.8947 hours remaining, 3629.804688 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: 41340000 1827.3602 10397.6221 6878.7193 77.2196 -67897.1819 -590.8543 0.0000 0.0000 22116.1676 -27190.9473 312.5347 -49307.1149 -27012.6283 311.2009 143.1163 176.1000 310072.3382 12.2465 11.2833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41340000 PRESSURE: 41340500 -221.069 246.37 -387.758 246.37 -622.716 199.713 -387.758 199.713 91.3882 GPRESSURE: 41340500 -310.815 186.441 -210.132 130.654 -561.518 210.856 -270.759 147.516 104.07 PRESSAVG: 41340500 40.5269 -25.3842 -71.5381 -25.3842 -32.4821 -24.7068 -71.5381 -24.7068 2.79406 GPRESSAVG: 41340500 41.0198 -27.9575 -70.2729 -23.7305 -32.1448 -25.7129 -70.5839 -23.4851 4.56508 TIMING: 41340500 CPU: 1557.45, 0.00907984/step Wall: 1557.45, 0.00907984/step, 21.8408 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41340500 1929.0343 10318.4835 6915.2483 82.5378 -67541.8409 -820.9079 0.0000 0.0000 21812.3601 -27305.0848 308.2415 -49117.4449 -27129.4981 309.7646 -250.7990 -256.0878 310949.1626 3.6130 4.4800 PRESSURE: 41341000 62.3394 226.158 -241.988 226.158 -646.764 -106.436 -241.988 -106.436 -168.749 GPRESSURE: 41341000 -72.7493 193.552 -56.9039 469.782 -525.271 -145.966 -238.447 -161.189 -72.6367 PRESSAVG: 41341000 -4.74193 -42.1975 8.80704 -42.1975 10.4847 -2.59853 8.80704 -2.59853 -1.45227 GPRESSAVG: 41341000 -4.23631 -42.7718 9.05239 -39.9678 10.5317 -1.08156 9.42671 -5.2412 -1.27234 TIMING: 41341000 CPU: 1562.03, 0.00914513/step Wall: 1562.03, 0.00914513/step, 21.9966 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41341000 1948.2719 10424.5663 6875.1723 96.5855 -67541.1891 -630.2946 0.0000 0.0000 21997.2154 -26829.6725 310.8538 -48826.8878 -26657.1920 310.6835 -251.0578 -223.5522 310866.0791 1.4302 1.6744 LDB: ============= START OF LOAD BALANCING ============== 1566.71 LDB: ============== END OF LOAD BALANCING =============== 1566.71 LDB: =============== DONE WITH MIGRATION ================ 1566.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1567.08 LDB: Largest compute 2492 load 0.036901 is 12.2% of average load 0.302755 LDB: Average compute 0.011367 is 3.8% of average load 0.302755 LDB: TIME 1567.08 LOAD: AVG 0.302755 MAX 0.330802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1567.08 LOAD: AVG 0.302755 MAX 0.330802 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1567.09 LOAD: AVG 0.302755 MAX 0.320623 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1567.09 LDB: =============== DONE WITH MIGRATION ================ 1567.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 41341500 -123.409 -441.294 86.1338 -441.294 413.812 -382.274 86.1338 -382.274 62.8272 GPRESSURE: 41341500 95.2969 -361.721 99.1685 -383.172 414.795 -264.699 -53.6292 -314.121 -54.2447 PRESSAVG: 41341500 9.38718 -19.1596 41.6164 -19.1596 5.68989 -2.63893 41.6164 -2.63893 -11.5882 GPRESSAVG: 41341500 12.4007 -18.688 41.9625 -19.28 5.74392 -2.57249 41.0236 -2.98938 -13.4657 TIMING: 41341500 CPU: 1566.6, 0.0091503/step Wall: 1566.6, 0.0091503/step, 22.0077 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41341500 1919.0169 10380.1464 6902.8938 96.8610 -67597.2592 -558.6322 0.0000 0.0000 22035.3292 -26821.6441 311.3924 -48856.9733 -26661.2265 312.2303 117.7433 151.9492 311533.1271 1.1630 1.5596 PRESSURE: 41342000 -255.376 237.035 85.7037 237.035 44.7872 -49.3708 85.7037 -49.3708 50.6016 GPRESSURE: 41342000 -405.725 156.972 16.795 366.073 189.219 -97.9154 165.069 -46.7456 61.7945 PRESSAVG: 41342000 -0.69836 -41.7359 -22.4934 -41.7359 -24.2723 5.24024 -22.4934 5.24024 -17.7505 GPRESSAVG: 41342000 -2.87421 -42.0934 -23.8364 -41.4992 -23.7417 5.94759 -20.9924 4.72232 -17.1816 TIMING: 41342000 CPU: 1571.14, 0.00907136/step Wall: 1571.14, 0.00907136/step, 21.8166 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41342000 1882.8938 10277.0265 6886.8728 79.3355 -67649.7686 -692.3702 0.0000 0.0000 22059.5369 -27156.4732 311.7345 -49216.0101 -26993.1939 311.0578 -53.3291 -51.5704 310076.8003 -14.2404 -14.5992 PRESSURE: 41342500 216.798 138.778 -6.55925 138.778 227.035 20.4074 -6.55925 20.4074 -73.589 GPRESSURE: 41342500 246.066 254.494 269.325 63.8172 161.527 -270.226 -13.81 216.45 50.4213 PRESSAVG: 41342500 -38.9318 -26.7609 -11.5054 -26.7609 28.6674 -23.8397 -11.5054 -23.8397 -26.5694 GPRESSAVG: 41342500 -35.9069 -28.5174 -11.7388 -26.6883 29.1681 -26.6009 -12.6355 -22.1123 -28.0569 TIMING: 41342500 CPU: 1575.66, 0.00903722/step Wall: 1575.66, 0.00903722/step, 21.7333 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41342500 1886.0024 10379.6487 6959.0635 89.6539 -67623.5109 -699.3665 0.0000 0.0000 21908.0438 -27100.4650 309.5936 -49008.5088 -26918.8113 310.4990 123.4146 152.6716 311046.4774 -12.2779 -11.5986 LDB: ============= START OF LOAD BALANCING ============== 1581.24 LDB: ============== END OF LOAD BALANCING =============== 1581.24 LDB: =============== DONE WITH MIGRATION ================ 1581.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1581.61 LDB: Largest compute 280 load 0.039269 is 13.0% of average load 0.301965 LDB: Average compute 0.011338 is 3.8% of average load 0.301965 LDB: TIME 1581.61 LOAD: AVG 0.301965 MAX 0.328162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1581.61 LOAD: AVG 0.301965 MAX 0.328162 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1581.61 LOAD: AVG 0.301965 MAX 0.31976 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1581.62 LDB: =============== DONE WITH MIGRATION ================ 1581.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 41343000 -358.072 -222.905 -564.862 -222.905 -98.7531 163.733 -564.862 163.733 -437.038 GPRESSURE: 41343000 -305.706 -461.744 -420.443 -363.917 -68.8737 118.203 -456.275 71.0297 -419.615 PRESSAVG: 41343000 4.11163 -8.23691 -22.7092 -8.23691 -2.18164 69.2165 -22.7092 69.2165 -2.00947 GPRESSAVG: 41343000 4.86203 -6.30561 -25.2483 -7.32349 -2.17857 68.6003 -21.4764 69.0623 -1.80647 TIMING: 41343000 CPU: 1580.22, 0.00912915/step Wall: 1580.22, 0.00912915/step, 21.9531 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41343000 1816.2164 10381.2988 6899.4405 83.7562 -67522.6276 -828.5123 0.0000 0.0000 21912.9053 -27257.5226 309.6623 -49170.4279 -27078.4272 310.7955 -297.9543 -264.7316 311948.8980 -0.0265 0.2923 PRESSURE: 41343500 -381.404 -299.586 -41.3079 -299.586 188.347 203.377 -41.3079 203.377 274.658 GPRESSURE: 41343500 -408.418 -33.5594 -83.5109 -315.39 162.606 46.6772 33.9424 195.238 350.153 PRESSAVG: 41343500 -8.38164 32.2969 -75.5366 32.2969 -12.1926 4.83837 -75.5366 4.83837 23.3116 GPRESSAVG: 41343500 -9.40574 30.402 -74.2283 35.5944 -14.7003 7.55032 -77.0866 3.97342 23.6784 TIMING: 41343500 CPU: 1584.77, 0.00910422/step Wall: 1584.77, 0.00910422/step, 21.8919 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41343500 1947.1653 10307.4403 6878.8594 84.9269 -67815.7619 -684.7974 0.0000 0.0000 21974.4089 -27307.7585 310.5315 -49282.1674 -27132.4792 309.2200 27.2005 34.7806 311753.3350 0.9125 -0.1426 PRESSURE: 41344000 -259.648 403.665 271.863 403.665 8.23836 -8.01298 271.863 -8.01298 66.226 GPRESSURE: 41344000 -131.356 431.381 171.915 203.81 72.5 39.5699 487.766 -161.124 -123.059 PRESSAVG: 41344000 7.79163 53.2986 -43.0826 53.2986 -37.4065 1.91201 -43.0826 1.91201 17.5951 GPRESSAVG: 41344000 9.37884 53.5982 -44.154 53.515 -38.5258 0.598706 -40.645 2.14728 17.7021 TIMING: 41344000 CPU: 1589.33, 0.00911679/step Wall: 1589.33, 0.00911679/step, 21.9208 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41344000 1843.1944 10309.3351 6900.4920 81.7241 -68028.5391 -471.7445 0.0000 0.0000 21985.2738 -27380.2641 310.6850 -49365.5380 -27204.9586 308.6444 -61.7278 -60.6385 311735.2626 -4.0066 -3.8150 PRESSURE: 41344500 44.5857 433.875 90.8546 433.875 0.782838 75.369 90.8546 75.369 587.722 GPRESSURE: 41344500 117.537 327.172 220.625 606.944 -0.0502938 90.4745 10.1395 34.5097 562.156 PRESSAVG: 41344500 23.8837 48.0556 -63.2381 48.0556 -13.8863 54.0786 -63.2381 54.0786 1.85702 GPRESSAVG: 41344500 24.7572 47.2671 -63.8322 47.8018 -13.2801 53.3245 -62.2687 52.3683 1.68972 TIMING: 41344500 CPU: 1593.88, 0.00908782/step Wall: 1593.88, 0.00908782/step, 21.8499 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41344500 1868.3671 10327.8137 6884.7045 79.2041 -67561.5377 -752.5452 0.0000 0.0000 21854.5653 -27299.4282 308.8379 -49153.9935 -27133.9062 309.8827 211.0301 226.5474 311393.9034 3.9515 4.3889 LDB: ============= START OF LOAD BALANCING ============== 1595.82 LDB: ============== END OF LOAD BALANCING =============== 1595.82 LDB: =============== DONE WITH MIGRATION ================ 1595.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1596.19 LDB: Largest compute 112 load 0.036595 is 12.1% of average load 0.301539 LDB: Average compute 0.011350 is 3.8% of average load 0.301539 LDB: TIME 1596.19 LOAD: AVG 0.301539 MAX 0.329833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1596.19 LOAD: AVG 0.301539 MAX 0.329833 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1596.2 LOAD: AVG 0.301539 MAX 0.319294 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1596.2 LDB: =============== DONE WITH MIGRATION ================ 1596.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41345000 WRITING COORDINATES TO RESTART FILE AT STEP 41345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41345000 -52.4786 246.694 58.9777 246.694 -360.674 -71.3335 58.9777 -71.3335 -391.028 GPRESSURE: 41345000 -16.6558 146.73 122.834 260.387 -321.776 -119.438 115.808 -8.47351 -417.261 PRESSAVG: 41345000 -1.54275 35.0491 -22.3881 35.0491 22.0593 -6.1941 -22.3881 -6.1941 -10.8041 GPRESSAVG: 41345000 -2.2799 34.5203 -24.0483 32.1518 20.933 -6.4222 -22.9352 -7.10043 -10.5186 TIMING: 41345000 CPU: 1598.49, 0.00922857/step Wall: 1598.49, 0.00922857/step, 22.187 hours remaining, 3629.804688 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: 41345000 1935.4053 10304.4831 6901.9029 77.8158 -67844.7132 -627.9224 0.0000 0.0000 21970.1759 -27282.8524 310.4716 -49253.0283 -27117.6789 309.9655 -268.0601 -251.8974 310957.8690 3.2375 2.7115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41345000 PRESSURE: 41345500 31.1948 541.443 71.3017 541.443 245.95 68.3605 71.3017 68.3605 475.183 GPRESSURE: 41345500 1.08182 660.536 50.4718 294.777 455.23 152.542 399.533 66.5212 366.2 PRESSAVG: 41345500 -15.3294 -11.2093 -84.2513 -11.2093 -24.4738 32.9422 -84.2513 32.9422 -11.0448 GPRESSAVG: 41345500 -15.1089 -10.5037 -84.2361 -11.8706 -23.558 33.0971 -84.7608 33.7706 -9.80149 TIMING: 41345500 CPU: 1603.07, 0.00915824/step Wall: 1603.07, 0.00915824/step, 22.0167 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41345500 1889.8659 10397.9002 6863.3712 98.0054 -67859.6093 -561.7218 0.0000 0.0000 21938.6410 -27233.5475 310.0260 -49172.1885 -27068.9801 309.4745 250.7757 274.1708 310043.6519 -16.9494 -16.1561 PRESSURE: 41346000 297.411 177.373 -142.28 177.373 630.37 -726.282 -142.28 -726.282 246.5 GPRESSURE: 41346000 382.785 148.38 -295.647 111.539 640.156 -657.598 -104.844 -538.592 235.621 PRESSAVG: 41346000 -0.92482 -5.56715 22.1592 -5.56715 -25.3164 48.1483 22.1592 48.1483 -20.2974 GPRESSAVG: 41346000 1.81215 -5.42967 19.869 -7.8699 -24.3822 47.8953 19.2213 46.728 -20.0633 TIMING: 41346000 CPU: 1607.65, 0.00915498/step Wall: 1607.65, 0.00915498/step, 22.0076 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41346000 1810.3212 10347.7750 6862.6499 84.2423 -67533.5633 -664.3998 0.0000 0.0000 21883.7528 -27209.2219 309.2504 -49092.9746 -27044.9699 309.5390 391.4272 419.5209 311154.5801 -15.5129 -14.2111 LDB: ============= START OF LOAD BALANCING ============== 1610.51 LDB: ============== END OF LOAD BALANCING =============== 1610.51 LDB: =============== DONE WITH MIGRATION ================ 1610.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1610.88 LDB: Largest compute 2580 load 0.036495 is 12.1% of average load 0.301243 LDB: Average compute 0.011300 is 3.8% of average load 0.301243 LDB: TIME 1610.88 LOAD: AVG 0.301243 MAX 0.329919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1610.88 LOAD: AVG 0.301243 MAX 0.329919 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1610.88 LOAD: AVG 0.301243 MAX 0.319215 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1610.89 LDB: =============== DONE WITH MIGRATION ================ 1610.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 41346500 -153.857 -90.6606 -78.6458 -90.6606 -355.682 -386.623 -78.6458 -386.623 -720.716 GPRESSURE: 41346500 -325.814 31.1905 -15.8401 32.6132 -234.162 -147.397 -131.772 -286.99 -638.69 PRESSAVG: 41346500 -53.722 -29.0941 -17.1822 -29.0941 5.92321 0.151885 -17.1822 0.151885 -3.27202 GPRESSAVG: 41346500 -53.0758 -29.0693 -15.9171 -29.7657 7.05353 1.79741 -14.9458 -0.700153 -3.1308 TIMING: 41346500 CPU: 1612.19, 0.00909123/step Wall: 1612.19, 0.00909123/step, 21.853 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41346500 1886.6901 10422.4860 6819.3649 80.1860 -67581.1437 -592.8072 0.0000 0.0000 21799.0518 -27166.1721 308.0534 -48965.2239 -26998.6041 310.5263 -410.0851 -399.5552 312935.3350 -17.0236 -16.3844 PRESSURE: 41347000 -297.344 335.689 110.991 335.689 194.583 -47.5259 110.991 -47.5259 -299.277 GPRESSURE: 41347000 -193.822 86.4656 110.314 193.755 166.168 -8.2883 153.925 -84.8473 -321.244 PRESSAVG: 41347000 -44.7472 -16.0004 47.572 -16.0004 133.715 45.222 47.572 45.222 -19.7077 GPRESSAVG: 41347000 -43.8743 -20.9053 46.7548 -14.0598 133.174 43.1791 47.5265 45.3285 -17.4418 TIMING: 41347000 CPU: 1616.73, 0.0090659/step Wall: 1616.73, 0.0090659/step, 21.7909 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41347000 1831.3415 10491.1122 6931.4980 84.3185 -67714.3351 -635.7518 0.0000 0.0000 21801.5863 -27210.2304 308.0892 -49011.8166 -27042.1744 310.7881 -134.0128 -116.2993 311954.4543 23.0867 23.9527 PRESSURE: 41347500 400.085 -260.879 -235.331 -260.879 193.171 360.129 -235.331 360.129 -162.309 GPRESSURE: 41347500 413.052 -11.7704 -253.12 -280.328 138.908 314.325 -247.674 412.201 -79.9013 PRESSAVG: 41347500 -36.4384 24.9268 57.1511 24.9268 48.29 16.7227 57.1511 16.7227 26.0175 GPRESSAVG: 41347500 -33.6907 28.1836 60.2251 26.057 48.1553 17.668 56.7756 16.5537 24.4193 TIMING: 41347500 CPU: 1621.28, 0.00911324/step Wall: 1621.28, 0.00911324/step, 21.9034 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41347500 1855.7897 10434.5356 6919.2944 81.9729 -67389.5184 -717.8382 0.0000 0.0000 21855.4979 -26960.2661 308.8511 -48815.7640 -26789.4102 310.3506 143.6489 157.3529 311767.2847 12.6230 12.9613 LDB: ============= START OF LOAD BALANCING ============== 1625.04 LDB: ============== END OF LOAD BALANCING =============== 1625.04 LDB: =============== DONE WITH MIGRATION ================ 1625.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1625.4 LDB: Largest compute 2492 load 0.037514 is 12.4% of average load 0.302242 LDB: Average compute 0.011343 is 3.8% of average load 0.302242 LDB: TIME 1625.4 LOAD: AVG 0.302242 MAX 0.329879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1625.41 LOAD: AVG 0.302242 MAX 0.329879 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1625.41 LOAD: AVG 0.302242 MAX 0.320263 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1625.41 LDB: =============== DONE WITH MIGRATION ================ 1625.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 41348000 254.283 228.048 -158.805 228.048 448.497 347.747 -158.805 347.747 71.5918 GPRESSURE: 41348000 296.326 232.865 -191.755 137.437 316.304 153.234 -55.7006 174.029 235.053 PRESSAVG: 41348000 33.7973 -47.3256 1.02987 -47.3256 14.9499 44.8193 1.02987 44.8193 -7.96897 GPRESSAVG: 41348000 34.6363 -47.9175 1.24864 -48.872 14.5981 42.7278 -2.58365 45.8494 -7.33951 TIMING: 41348000 CPU: 1625.84, 0.00911415/step Wall: 1625.84, 0.00911415/step, 21.9043 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41348000 1873.7657 10437.2731 6863.4147 74.5149 -67635.7225 -490.7716 0.0000 0.0000 21864.8674 -27012.6583 308.9835 -48877.5257 -26852.1550 311.1469 258.1240 282.5611 311693.0055 13.5927 13.9650 PRESSURE: 41348500 -208.332 -1.19021 -303.323 -1.19021 -222.79 286.153 -303.323 286.153 -413.779 GPRESSURE: 41348500 -205.472 -165.387 -302.776 17.0588 -230.026 252.76 -234.791 188.752 -352.254 PRESSAVG: 41348500 -8.08961 59.2091 8.74923 59.2091 -12.8053 88.6752 8.74923 88.6752 -37.144 GPRESSAVG: 41348500 -8.62175 58.9548 5.69874 59.2278 -13.5966 91.2139 9.05667 86.4757 -39.575 TIMING: 41348500 CPU: 1630.46, 0.00923256/step Wall: 1630.46, 0.00923256/step, 22.1876 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41348500 1893.3721 10267.3342 6898.5404 102.1693 -67832.8457 -412.2058 0.0000 0.0000 22284.1634 -26799.4721 314.9088 -49083.6356 -26629.8670 311.7519 -281.6337 -262.5840 310797.8899 -19.3463 -20.5978 PRESSURE: 41349000 -446.294 -182.422 152.539 -182.422 -330.024 130.512 152.539 130.512 181.312 GPRESSURE: 41349000 -585.517 -183.025 157.104 -103.121 -175.305 211.649 266.009 -121.606 174.876 PRESSAVG: 41349000 35.7795 14.8188 -42.5938 14.8188 -21.6925 36.3936 -42.5938 36.3936 22.4615 GPRESSAVG: 41349000 35.657 15.9716 -39.5396 14.0221 -22.4172 36.3504 -42.279 37.4279 23.5683 TIMING: 41349000 CPU: 1635.07, 0.00922312/step Wall: 1635.07, 0.00922312/step, 22.1637 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41349000 1882.9594 10326.4377 6899.0455 81.3914 -67813.3966 -506.3342 0.0000 0.0000 22107.7188 -27022.1781 312.4153 -49129.8968 -26835.5102 312.8593 -198.3352 -195.3155 311868.7181 12.1828 12.2694 LDB: ============= START OF LOAD BALANCING ============== 1639.79 LDB: ============== END OF LOAD BALANCING =============== 1639.79 LDB: =============== DONE WITH MIGRATION ================ 1639.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1640.17 LDB: Largest compute 2598 load 0.038674 is 12.8% of average load 0.301085 LDB: Average compute 0.011318 is 3.8% of average load 0.301085 LDB: TIME 1640.17 LOAD: AVG 0.301085 MAX 0.333362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1640.17 LOAD: AVG 0.301085 MAX 0.333362 PROXIES: TOTAL 1124 MAXPE 17 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1640.18 LOAD: AVG 0.301085 MAX 0.319119 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1640.18 LDB: =============== DONE WITH MIGRATION ================ 1640.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41349500 -210.249 345.323 61.6156 345.323 -418.843 -76.8089 61.6156 -76.8089 -649.941 GPRESSURE: 41349500 -264.512 121.525 51.8385 348.456 -408.516 -64.8562 125.752 -127.539 -569.004 PRESSAVG: 41349500 -35.4125 39.9925 -22.6303 39.9925 33.0611 -13.0928 -22.6303 -13.0928 -0.621734 GPRESSAVG: 41349500 -35.4987 37.0909 -22.9666 38.5116 32.6021 -13.336 -24.3456 -14.4133 -2.28138 TIMING: 41349500 CPU: 1639.69, 0.00925091/step Wall: 1639.69, 0.00925091/step, 22.2292 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41349500 1888.3745 10528.5869 6917.1715 66.4497 -67423.5163 -848.1691 0.0000 0.0000 22046.1098 -26824.9930 311.5447 -48871.1027 -26653.6068 311.3746 -426.3443 -414.0104 311111.7912 -0.9911 -1.7260 WRITING COORDINATES TO DCD FILE AT STEP 41350000 WRITING COORDINATES TO RESTART FILE AT STEP 41350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41350000 -472.975 408.962 86.3255 408.962 57.7524 145.327 86.3255 145.327 -356.413 GPRESSURE: 41350000 -192.378 270.827 -123.364 376.329 -182.257 -30.1144 125.96 331.483 -327.288 PRESSAVG: 41350000 -22.5639 -6.4201 -48.9463 -6.4201 59.0145 15.1649 -48.9463 15.1649 -0.280066 GPRESSAVG: 41350000 -24.4234 -4.45768 -50.0589 -6.11929 57.8147 14.9729 -49.1607 16.6008 1.16642 TIMING: 41350000 CPU: 1644.27, 0.00916014/step Wall: 1644.27, 0.00916014/step, 22.0098 hours remaining, 3629.804688 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: 41350000 1896.2934 10375.8853 6890.5199 87.3386 -67553.2249 -810.3498 0.0000 0.0000 21920.5288 -27193.0087 309.7701 -49113.5375 -27021.3002 311.3577 -257.2116 -233.9743 311709.3791 12.0568 11.5192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41350000 PRESSURE: 41350500 -160.855 222.123 -76.3828 222.123 482.855 235.834 -76.3828 235.834 10.7083 GPRESSURE: 41350500 -200.179 74.8053 -132.126 113.25 619.347 282.651 -69.7901 -106.939 -48.3783 PRESSAVG: 41350500 -31.0329 36.2832 -54.6176 36.2832 55.2276 12.2418 -54.6176 12.2418 19.6708 GPRESSAVG: 41350500 -30.6176 36.709 -53.5968 36.5048 55.6806 11.87 -55.2459 11.6722 17.3284 TIMING: 41350500 CPU: 1648.9, 0.00924857/step Wall: 1648.9, 0.00924857/step, 22.221 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41350500 1825.8599 10245.9369 6918.0020 83.2490 -67383.7176 -917.4744 0.0000 0.0000 21871.5653 -27356.5788 309.0781 -49228.1441 -27184.1028 309.9546 110.9027 123.5966 309150.8061 14.6218 14.1305 LDB: ============= START OF LOAD BALANCING ============== 1654.5 LDB: ============== END OF LOAD BALANCING =============== 1654.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1654.51 LDB: ============= START OF LOAD BALANCING ============== 1654.87 LDB: Largest compute 101 load 0.037171 is 12.3% of average load 0.301555 LDB: Average compute 0.011345 is 3.8% of average load 0.301555 LDB: TIME 1654.87 LOAD: AVG 0.301555 MAX 0.328375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1654.88 LOAD: AVG 0.301555 MAX 0.328375 PROXIES: TOTAL 1123 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1654.88 LOAD: AVG 0.301555 MAX 0.319631 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1654.88 LDB: =============== DONE WITH MIGRATION ================ 1654.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 41351000 -495.537 82.3011 -56.9944 82.3011 -405.881 -234.109 -56.9944 -234.109 -293.16 GPRESSURE: 41351000 -286.749 137.044 50.0267 113.495 -405.768 -247.625 -76.2733 -348.442 -363.617 PRESSAVG: 41351000 -56.9491 63.9167 -7.36564 63.9167 -6.47857 31.0106 -7.36564 31.0106 -10.1352 GPRESSAVG: 41351000 -57.8218 65.1614 -9.07259 64.2997 -7.77241 30.0389 -7.85714 31.9904 -8.32364 TIMING: 41351000 CPU: 1653.49, 0.00918777/step Wall: 1653.49, 0.00918777/step, 22.0736 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41351000 1858.4021 10323.6671 6909.6133 75.1368 -67598.5812 -791.1615 0.0000 0.0000 21896.3097 -27326.6137 309.4278 -49222.9234 -27151.8677 309.2932 -398.1925 -352.0446 311322.6787 -24.5209 -24.6393 PRESSURE: 41351500 211.427 78.2988 -80.2374 78.2988 435.428 570.335 -80.2374 570.335 -113.572 GPRESSURE: 41351500 193.994 2.83201 -295.397 98.6476 246.087 323.424 -155.318 464.991 155.144 PRESSAVG: 41351500 -18.4353 10.774 -37.3372 10.774 43.2583 -36.8867 -37.3372 -36.8867 13.1942 GPRESSAVG: 41351500 -19.1592 8.83856 -37.0354 10.2639 43.1334 -35.5687 -40.6738 -38.5338 13.7836 TIMING: 41351500 CPU: 1658.02, 0.00906486/step Wall: 1658.02, 0.00906486/step, 21.7771 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41351500 1873.0496 10422.4186 6909.8222 86.4968 -67788.7013 -691.6445 0.0000 0.0000 22060.5131 -27128.0455 311.7482 -49188.5586 -26956.1024 309.7673 177.7611 198.4085 310581.5504 12.6724 12.5859 PRESSURE: 41352000 173.054 -107.399 65.631 -107.399 224.126 132.255 65.631 132.255 131.619 GPRESSURE: 41352000 410.867 -121.271 153.697 -94.1331 -2.80349 159.849 -12.0837 209.739 156.681 PRESSAVG: 41352000 -34.6122 -34.3456 -6.23946 -34.3456 36.6164 32.2252 -6.23946 32.2252 -0.615668 GPRESSAVG: 41352000 -33.0758 -31.1522 -6.89296 -36.109 35.1225 31.8418 -5.14155 34.077 -1.56064 TIMING: 41352000 CPU: 1662.58, 0.00911543/step Wall: 1662.58, 0.00911543/step, 21.8973 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41352000 1825.5616 10417.2630 6899.4908 93.2579 -67816.1094 -448.3502 0.0000 0.0000 22204.4322 -26824.4540 313.7820 -49028.8862 -26654.0775 311.0338 176.2662 188.2481 311443.3690 0.4629 0.1620 PRESSURE: 41352500 16.8725 -313.87 249.878 -313.87 -14.1519 -108.446 249.878 -108.446 -498.164 GPRESSURE: 41352500 -9.55531 -433.646 303.639 -400.303 -186.387 -228.564 -63.8136 -96.3185 -287.929 PRESSAVG: 41352500 -0.33382 -16.9151 -3.29766 -16.9151 38.381 37.5372 -3.29766 37.5372 52.1834 GPRESSAVG: 41352500 -2.79239 -17.2125 -4.69932 -17.1002 37.7614 36.1361 -3.58558 37.8536 53.0696 TIMING: 41352500 CPU: 1667.12, 0.00908827/step Wall: 1667.12, 0.00908827/step, 21.8308 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41352500 1863.7491 10282.2387 6877.8541 98.6301 -67601.7947 -672.9501 0.0000 0.0000 22084.4175 -27067.8552 312.0861 -49152.2728 -26896.9847 311.2997 -165.1479 -161.2906 311581.1666 30.0769 29.3462 LDB: ============= START OF LOAD BALANCING ============== 1669.07 LDB: ============== END OF LOAD BALANCING =============== 1669.07 LDB: =============== DONE WITH MIGRATION ================ 1669.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1669.44 LDB: Largest compute 280 load 0.035655 is 11.8% of average load 0.302736 LDB: Average compute 0.011347 is 3.7% of average load 0.302736 LDB: TIME 1669.44 LOAD: AVG 0.302736 MAX 0.327477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1669.44 LOAD: AVG 0.302736 MAX 0.327477 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1669.45 LOAD: AVG 0.302736 MAX 0.320879 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1669.45 LDB: =============== DONE WITH MIGRATION ================ 1669.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 41353000 -849.84 -99.7752 -193.873 -99.7752 -821.128 -41.0123 -193.873 -41.0123 -665.617 GPRESSURE: 41353000 -906.091 -79.746 -86.8028 17.5534 -685.493 -163.483 -251.367 -60.5698 -643.928 PRESSAVG: 41353000 -39.2128 14.192 8.82067 14.192 48.8672 7.51583 8.82067 7.51583 -3.33507 GPRESSAVG: 41353000 -37.8845 16.9238 8.67336 14.3434 49.5613 8.22787 9.12957 7.00443 -5.30611 TIMING: 41353000 CPU: 1671.72, 0.00919651/step Wall: 1671.72, 0.00919651/step, 22.0895 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41353000 1879.3127 10371.8950 6896.2702 71.6846 -67467.6038 -801.7791 0.0000 0.0000 21911.5007 -27138.7197 309.6425 -49050.2204 -26965.9409 310.5624 -778.8618 -745.1710 312194.1494 2.1065 2.1236 PRESSURE: 41353500 -327.264 -258.333 -204.349 -258.333 -250.762 116.656 -204.349 116.656 1170.92 GPRESSURE: 41353500 -283.995 -325.658 -231.579 4.88341 -106.91 151.557 -125.954 28.8758 1118.23 PRESSAVG: 41353500 -25.8428 -5.91973 -14.8583 -5.91973 30.1348 -3.89542 -14.8583 -3.89542 26.8818 GPRESSAVG: 41353500 -26.4864 -6.53229 -15.3909 -4.25939 30.3209 -2.18508 -15.8013 -4.1259 27.2566 TIMING: 41353500 CPU: 1676.32, 0.00919218/step Wall: 1676.32, 0.00919218/step, 22.0778 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41353500 1858.3953 10407.5464 6978.9089 99.5505 -67703.5697 -610.5891 0.0000 0.0000 21977.4869 -26992.2708 310.5750 -48969.7577 -26821.3939 310.9388 197.6329 242.4409 311716.1956 10.3913 10.3637 PRESSURE: 41354000 -515.199 -50.4254 -125.042 -50.4254 -39.7424 316.156 -125.042 316.156 -96.0331 GPRESSURE: 41354000 -480.555 155.375 -127.338 -177.997 -87.8071 360.942 -64.3187 256.1 -68.3565 PRESSAVG: 41354000 -1.85949 -14.2185 32.0437 -14.2185 50.1101 3.08617 32.0437 3.08617 9.99326 GPRESSAVG: 41354000 -2.16431 -13.3164 31.6321 -16.9798 49.5887 2.99729 32.138 2.05422 9.23705 TIMING: 41354000 CPU: 1680.89, 0.00913197/step Wall: 1680.89, 0.00913197/step, 21.932 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41354000 1944.4951 10331.9544 6937.4945 78.7456 -67489.5460 -745.9351 0.0000 0.0000 21924.2824 -27018.5092 309.8231 -48942.7916 -26848.6285 310.9516 -216.9914 -212.2396 310950.5371 19.4146 18.8871 LDB: ============= START OF LOAD BALANCING ============== 1683.75 LDB: ============== END OF LOAD BALANCING =============== 1683.75 LDB: =============== DONE WITH MIGRATION ================ 1683.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1684.12 LDB: Largest compute 280 load 0.035645 is 11.8% of average load 0.302617 LDB: Average compute 0.011374 is 3.8% of average load 0.302617 LDB: TIME 1684.12 LOAD: AVG 0.302617 MAX 0.326904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1684.12 LOAD: AVG 0.302617 MAX 0.326904 PROXIES: TOTAL 1122 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1684.13 LOAD: AVG 0.302617 MAX 0.320228 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1684.13 LDB: =============== DONE WITH MIGRATION ================ 1684.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 41354500 -699.25 -76.0786 -228.072 -76.0786 152.711 236.882 -228.072 236.882 384.679 GPRESSURE: 41354500 -663.47 -189.367 -100.055 22.7278 248.237 295.436 -28.8408 155.259 359.664 PRESSAVG: 41354500 2.28586 -55.9413 -18.6603 -55.9413 8.42436 3.42608 -18.6603 3.42608 -22.074 GPRESSAVG: 41354500 2.79967 -57.2579 -18.0278 -55.5975 9.27942 3.18325 -17.4166 2.90445 -24.1418 TIMING: 41354500 CPU: 1685.47, 0.00916753/step Wall: 1685.47, 0.00916753/step, 22.0161 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41354500 1869.7740 10301.6367 6856.8509 88.5475 -67757.9265 -613.1597 0.0000 0.0000 21979.7086 -27274.5684 310.6064 -49254.2770 -27097.8778 310.3397 -53.9535 -18.5229 310517.5536 -3.7879 -4.0209 WRITING COORDINATES TO DCD FILE AT STEP 41355000 WRITING COORDINATES TO RESTART FILE AT STEP 41355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41355000 -90.2604 -146.775 -432.148 -146.775 -281.38 159.763 -432.148 159.763 98.4149 GPRESSURE: 41355000 -61.4514 -9.36388 -372.059 17.474 -372.27 194.07 -218.91 -24.0922 225.041 PRESSAVG: 41355000 -8.52747 -31.0813 10.8551 -31.0813 -17.2669 29.1972 10.8551 29.1972 6.57836 GPRESSAVG: 41355000 -9.27127 -30.3333 12.2492 -30.539 -16.2419 28.9601 10.6002 27.0414 6.18901 TIMING: 41355000 CPU: 1690.01, 0.00907671/step Wall: 1690.01, 0.00907671/step, 21.7967 hours remaining, 3629.804688 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: 41355000 1862.4139 10329.7972 6968.7624 81.1668 -67919.5343 -564.1867 0.0000 0.0000 21845.9713 -27395.6095 308.7165 -49241.5808 -27226.9145 309.6319 -91.0753 -69.5603 311702.6071 -6.4054 -6.4414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41355000 PRESSURE: 41355500 224.566 185.77 1.7803 185.77 217.44 305.048 1.7803 305.048 639.776 GPRESSURE: 41355500 266.314 316.227 -47.1453 88.444 340.829 291.476 -232.282 252.519 566.816 PRESSAVG: 41355500 19.4939 26.0272 -7.66105 26.0272 -24.259 44.6155 -7.66105 44.6155 49.401 GPRESSAVG: 41355500 17.8798 26.6764 -8.77553 23.8438 -20.5072 43.1652 -8.20919 44.8402 48.6134 TIMING: 41355500 CPU: 1694.56, 0.00911223/step Wall: 1694.56, 0.00911223/step, 21.8807 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41355500 1858.2272 10398.6172 6917.0029 75.7770 -67761.0758 -496.2624 0.0000 0.0000 21933.6713 -27074.0426 309.9558 -49007.7139 -26903.6254 310.3903 360.5940 391.3195 310682.9023 14.8786 15.3287 LDB: ============= START OF LOAD BALANCING ============== 1698.34 LDB: ============== END OF LOAD BALANCING =============== 1698.34 LDB: =============== DONE WITH MIGRATION ================ 1698.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1698.7 LDB: Largest compute 136 load 0.036737 is 12.2% of average load 0.300726 LDB: Average compute 0.011311 is 3.8% of average load 0.300726 LDB: TIME 1698.71 LOAD: AVG 0.300726 MAX 0.329192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1698.71 LOAD: AVG 0.300726 MAX 0.329192 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1698.71 LOAD: AVG 0.300726 MAX 0.318741 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1698.72 LDB: =============== DONE WITH MIGRATION ================ 1698.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 41356000 318.632 117.831 -62.991 117.831 -102.807 126.672 -62.991 126.672 -96.646 GPRESSURE: 41356000 140.825 214.462 47.1993 -136.381 -10.8168 102.302 -55.9242 233.804 -13.7085 PRESSAVG: 41356000 -35.3794 14.6081 -2.85222 14.6081 57.5918 52.8656 -2.85222 52.8656 27.9243 GPRESSAVG: 41356000 -33.973 15.4541 -2.65304 13.9182 57.5532 51.5039 -1.11978 53.4957 28.2162 TIMING: 41356000 CPU: 1699.12, 0.00912031/step Wall: 1699.12, 0.00912031/step, 21.8989 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41356000 1885.9367 10369.9009 6886.4543 101.2171 -67837.3102 -534.5105 0.0000 0.0000 21905.8891 -27222.4228 309.5632 -49128.3119 -27057.4955 311.0610 39.7266 38.7667 311141.5037 16.7122 17.2654 PRESSURE: 41356500 129.418 64.7202 -94.5259 64.7202 -326.258 504.329 -94.5259 504.329 300.912 GPRESSURE: 41356500 -32.4825 -19.0304 15.7021 72.0717 -105.532 528.241 -114.75 361.064 286.727 PRESSAVG: 41356500 -58.6395 12.515 44.7706 12.515 -35.4847 0.365544 44.7706 0.365544 -0.197384 GPRESSAVG: 41356500 -58.8933 12.7271 46.2658 13.2289 -34.6835 -0.58926 42.6075 1.30067 -3.04102 TIMING: 41356500 CPU: 1703.65, 0.00904762/step Wall: 1703.65, 0.00904762/step, 21.7231 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41356500 1828.1198 10353.8399 6922.3238 89.3094 -67482.5980 -686.5626 0.0000 0.0000 21867.2441 -27108.3237 309.0171 -48975.5678 -26937.8667 309.6420 34.6903 49.5706 312638.1194 -31.4405 -32.2060 PRESSURE: 41357000 -51.045 332.229 -212.269 332.229 59.2379 203.617 -212.269 203.617 -144.697 GPRESSURE: 41357000 -180.284 193.006 -151.125 143.029 156.617 220.881 54.3968 90.7052 -38.2981 PRESSAVG: 41357000 -36.976 -29.8785 41.9194 -29.8785 15.6151 52.7468 41.9194 52.7468 -16.6985 GPRESSAVG: 41357000 -39.2897 -30.1899 41.8306 -29.5763 16.1772 52.6483 41.7105 50.1812 -16.3936 TIMING: 41357000 CPU: 1708.21, 0.00911618/step Wall: 1708.21, 0.00911618/step, 21.8864 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41357000 1912.9280 10423.9635 6857.5604 74.6845 -67516.4165 -837.7785 0.0000 0.0000 21860.2260 -27224.8326 308.9179 -49085.0586 -27046.2316 310.5816 -45.5013 -20.6548 311418.3120 -12.6865 -13.1687 LDB: ============= START OF LOAD BALANCING ============== 1712.88 LDB: ============== END OF LOAD BALANCING =============== 1712.88 LDB: =============== DONE WITH MIGRATION ================ 1712.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1713.24 LDB: Largest compute 93 load 0.036433 is 12.1% of average load 0.302089 LDB: Average compute 0.011366 is 3.8% of average load 0.302089 LDB: TIME 1713.25 LOAD: AVG 0.302089 MAX 0.327079 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1713.25 LOAD: AVG 0.302089 MAX 0.327079 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1713.25 LOAD: AVG 0.302089 MAX 0.320044 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1713.26 LDB: =============== DONE WITH MIGRATION ================ 1713.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41357500 -74.355 308.998 291.542 308.998 152.781 -416.098 291.542 -416.098 110.924 GPRESSURE: 41357500 21.5223 255.694 183.595 208.759 194.977 -263.601 326.153 -304.85 2.04357 PRESSAVG: 41357500 -6.6737 73.0419 22.0921 73.0419 79.0438 -5.86561 22.0921 -5.86561 26.321 GPRESSAVG: 41357500 -8.00111 73.3039 22.1145 73.4079 79.8224 -7.34214 20.2073 -3.96095 26.901 TIMING: 41357500 CPU: 1712.76, 0.00911694/step Wall: 1712.76, 0.00911694/step, 21.887 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41357500 1892.5968 10469.3230 6907.7642 96.0773 -67743.1141 -627.1377 0.0000 0.0000 21969.5802 -27034.9103 310.4632 -49004.4905 -26860.6984 310.6463 63.1164 72.8476 311929.5615 32.8970 32.9074 PRESSURE: 41358000 281.247 -0.921399 211.803 -0.921399 37.3684 303.829 211.803 303.829 489.47 GPRESSURE: 41358000 350.493 24.2198 58.5976 -112.169 -22.7503 313.431 272.271 45.6552 474.232 PRESSAVG: 41358000 8.98586 26.4772 -11.847 26.4772 -15.813 -39.8658 -11.847 -39.8658 -11.8766 GPRESSAVG: 41358000 9.41585 24.3452 -11.2258 25.5878 -17.4066 -39.33 -12.3336 -40.4111 -9.64246 TIMING: 41358000 CPU: 1717.29, 0.00904823/step Wall: 1717.29, 0.00904823/step, 21.7208 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41358000 1873.2559 10533.6830 6913.5125 77.5761 -67726.6676 -514.6021 0.0000 0.0000 21816.5713 -27026.6710 308.3010 -48843.2422 -26857.3737 310.4864 269.3617 267.3249 311347.4115 -6.2346 -5.8777 PRESSURE: 41358500 -438.338 101.257 137.403 101.257 245.282 -330.05 137.403 -330.05 -194.408 GPRESSURE: 41358500 -436.187 21.1185 176.553 118.99 241.352 -241.464 113.908 -203.67 -166.041 PRESSAVG: 41358500 31.5891 5.08322 6.98763 5.08322 -36.3409 -22.7035 6.98763 -22.7035 23.357 GPRESSAVG: 41358500 31.2973 5.57781 9.79088 6.9413 -34.7192 -21.9102 4.85607 -24.2971 24.8398 TIMING: 41358500 CPU: 1721.82, 0.00906259/step Wall: 1721.82, 0.00906259/step, 21.754 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41358500 1847.2254 10468.5513 6884.0675 84.5828 -67716.2587 -666.2207 0.0000 0.0000 21890.9266 -27207.1258 309.3517 -49098.0524 -27040.0285 310.5935 -129.1546 -120.2920 309800.9595 6.2017 7.1393 LDB: ============= START OF LOAD BALANCING ============== 1727.43 LDB: ============== END OF LOAD BALANCING =============== 1727.43 LDB: =============== DONE WITH MIGRATION ================ 1727.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1727.8 LDB: Largest compute 2615 load 0.037579 is 12.4% of average load 0.302443 LDB: Average compute 0.011366 is 3.8% of average load 0.302443 LDB: TIME 1727.8 LOAD: AVG 0.302443 MAX 0.339355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3629.8 MB LDB: TIME 1727.8 LOAD: AVG 0.302443 MAX 0.339355 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: TIME 1727.8 LOAD: AVG 0.302443 MAX 0.320276 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3629.8 MB LDB: ============== END OF LOAD BALANCING =============== 1727.81 LDB: =============== DONE WITH MIGRATION ================ 1727.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41359000 -106.383 -106.156 -129.341 -106.156 -285.291 402.123 -129.341 402.123 69.1443 GPRESSURE: 41359000 8.03054 49.4095 27.4648 -13.0039 -289.498 398.955 -96.6248 527.851 73.0017 PRESSAVG: 41359000 -23.1728 50.174 -26.9539 50.174 -56.9327 -56.3125 -26.9539 -56.3125 -3.23755 GPRESSAVG: 41359000 -23.0371 52.3086 -27.6623 49.4582 -58.2959 -57.0035 -26.0706 -53.8632 -2.7032 TIMING: 41359000 CPU: 1726.41, 0.0091778/step Wall: 1726.41, 0.0091778/step, 22.0293 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41359000 1913.0459 10275.3542 6919.5829 82.7011 -67689.4065 -687.5992 0.0000 0.0000 22025.6989 -27160.6228 311.2563 -49186.3217 -26994.3471 310.6971 -107.5101 -69.4885 310240.7787 -27.7810 -28.0121 PRESSURE: 41359500 567.276 28.485 -463.044 28.485 393.62 -155.724 -463.044 -155.724 237.484 GPRESSURE: 41359500 552.565 19.4562 -285.499 -72.8219 349.028 -183.249 -476.962 79.3326 317.728 PRESSAVG: 41359500 -10.6673 -34.6529 -32.4679 -34.6529 -37.8449 -0.128465 -32.4679 -0.128465 -3.31768 GPRESSAVG: 41359500 -13.6295 -32.9934 -31.8813 -35.9347 -37.4712 0.0642523 -32.1121 0.713163 -1.57253 TIMING: 41359500 CPU: 1730.92, 0.00902614/step Wall: 1730.92, 0.00902614/step, 21.664 hours remaining, 3629.804688 MB of memory in use. ENERGY: 41359500 1866.1289 10372.8213 6895.4144 82.1944 -67581.7681 -532.2029 0.0000 0.0000 21932.3474 -26965.0647 309.9371 -48897.4121 -26784.2203 311.2088 399.4601 406.4403 311117.6691 -17.2766 -17.5577 WRITING COORDINATES TO DCD FILE AT STEP 41360000 WRITING COORDINATES TO RESTART FILE AT STEP 41360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41360000 98.6035 -56.0491 235.761 -56.0491 91.6014 -44.9977 235.761 -44.9977 51.2563 GPRESSURE: 41360000 167.858 -78.4141 201.814 -125.443 -0.816733 -165.583 145.877 13.0998 131.444 PRESSAVG: 41360000 47.4982 -40.3464 -77.5352 -40.3464 -27.4033 -18.088 -77.5352 -18.088 19.1004 GPRESSAVG: 41360000 46.9326 -40.5232 -78.8998 -38.071 -28.3576 -19.482 -77.1169 -18.6517 20.5425 TIMING: 41360000 CPU: 1735.46, 0.00908651/step Wall: 1735.46, 0.00908651/step, 21.8076 hours remaining, 3641.804688 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: 41360000 1776.3385 10107.4659 6883.3241 82.5215 -67370.6626 -742.1934 0.0000 0.0000 22120.7075 -27142.4984 312.5989 -49263.2060 -26962.1995 311.6950 80.4871 99.4950 310905.1652 13.0651 13.0391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41360000 PRESSURE: 41360500 107.921 87.5446 12.5684 87.5446 280.258 126.722 12.5684 126.722 850.476 GPRESSURE: 41360500 232.352 -125.124 90.4003 190.129 348.164 156.9 62.7713 168.676 729.446 PRESSAVG: 41360500 -19.695 -49.4217 -42.1439 -49.4217 -11.9614 -41.9341 -42.1439 -41.9341 0.973985 GPRESSAVG: 41360500 -19.3392 -48.2776 -40.8659 -49.8731 -10.3834 -41.4204 -39.1065 -42.257 -0.527385 TIMING: 41360500 CPU: 1740.03, 0.00912789/step Wall: 1740.03, 0.00912789/step, 21.9057 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41360500 1834.9348 10258.5828 6949.2990 76.4625 -67667.3716 -678.0991 0.0000 0.0000 22026.4266 -27199.7648 311.2666 -49226.1914 -27022.0402 310.9801 412.8849 436.6538 309451.1445 -10.2274 -10.0833 LDB: ============= START OF LOAD BALANCING ============== 1741.98 LDB: ============== END OF LOAD BALANCING =============== 1741.98 LDB: =============== DONE WITH MIGRATION ================ 1741.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1742.35 LDB: Largest compute 2616 load 0.036465 is 12.1% of average load 0.301630 LDB: Average compute 0.011350 is 3.8% of average load 0.301630 LDB: TIME 1742.35 LOAD: AVG 0.30163 MAX 0.335114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1742.36 LOAD: AVG 0.30163 MAX 0.335114 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1742.36 LOAD: AVG 0.30163 MAX 0.319531 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1742.36 LDB: =============== DONE WITH MIGRATION ================ 1742.36 Info: useSync: 1 useProxySync: 0 PRESSURE: 41361000 151.596 28.2946 -101.291 28.2946 163.711 -250.614 -101.291 -250.614 -76.8463 GPRESSURE: 41361000 252.267 116.821 -162.571 54.2779 45.4476 19.2717 134.513 -447.481 42.7349 PRESSAVG: 41361000 -11.0411 -41.7446 -76.1941 -41.7446 -35.4813 -34.4143 -76.1941 -34.4143 -15.866 GPRESSAVG: 41361000 -7.93675 -42.9049 -75.0932 -43.9543 -36.2144 -36.4588 -78.5179 -36.2738 -15.4593 TIMING: 41361000 CPU: 1744.57, 0.00907842/step Wall: 1744.57, 0.00907842/step, 21.7857 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41361000 1844.8613 10336.8800 6907.4204 81.8089 -67687.9943 -619.7401 0.0000 0.0000 21976.3633 -27160.4004 310.5591 -49136.7638 -26993.0065 310.5838 79.4869 113.4830 311093.5232 -20.7962 -19.8701 PRESSURE: 41361500 -106.792 100.864 -75.7182 100.864 46.2228 79.089 -75.7182 79.089 -16.5202 GPRESSURE: 41361500 -104.146 53.7938 -107.906 227.238 31.254 -59.5233 60.9501 -14.3285 53.3561 PRESSAVG: 41361500 -3.57003 -11.6391 -30.626 -11.6391 32.6936 -3.94228 -30.626 -3.94228 2.86068 GPRESSAVG: 41361500 -4.95585 -11.6041 -31.4117 -10.9791 34.0355 -3.43485 -31.261 -3.64394 1.67049 TIMING: 41361500 CPU: 1749.11, 0.00908122/step Wall: 1749.11, 0.00908122/step, 21.7911 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41361500 1899.0456 10441.4182 6848.9681 85.5636 -67385.8414 -818.2091 0.0000 0.0000 22069.5652 -26859.4898 311.8762 -48929.0550 -26694.2015 310.5633 -25.6964 -6.5120 310630.1726 10.6614 10.2500 PRESSURE: 41362000 -396.522 162.853 10.0269 162.853 -415.206 -192.403 10.0269 -192.403 -348.486 GPRESSURE: 41362000 -448.597 -14.0114 -141.471 -60.1824 -263.634 -141.453 -46.5255 -327.499 -386.356 PRESSAVG: 41362000 1.32484 -23.5364 -87.5612 -23.5364 2.69481 -13.8519 -87.5612 -13.8519 33.5347 GPRESSAVG: 41362000 0.335428 -21.836 -88.2615 -24.7464 0.0201133 -12.9523 -85.8845 -13.2989 33.1716 TIMING: 41362000 CPU: 1753.66, 0.00910618/step Wall: 1753.66, 0.00910618/step, 21.8498 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41362000 1870.2823 10291.7105 6856.8114 72.2196 -67332.7721 -768.7729 0.0000 0.0000 21939.9432 -27070.5780 310.0444 -49010.5212 -26896.5868 311.1762 -386.7380 -366.1957 310277.9493 12.5181 11.1757 LDB: ============= START OF LOAD BALANCING ============== 1756.52 LDB: ============== END OF LOAD BALANCING =============== 1756.52 LDB: =============== DONE WITH MIGRATION ================ 1756.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1756.88 LDB: Largest compute 122 load 0.037524 is 12.4% of average load 0.302202 LDB: Average compute 0.011355 is 3.8% of average load 0.302202 LDB: TIME 1756.88 LOAD: AVG 0.302202 MAX 0.329166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1756.88 LOAD: AVG 0.302202 MAX 0.329166 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1756.89 LOAD: AVG 0.302202 MAX 0.320267 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1756.89 LDB: =============== DONE WITH MIGRATION ================ 1756.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 41362500 -470.029 -70.0732 -327.123 -70.0732 135.145 -113.903 -327.123 -113.903 -460.832 GPRESSURE: 41362500 -449.845 -131.917 -343.596 -44.8175 172.86 -270.052 -394.116 -128.902 -446.492 PRESSAVG: 41362500 -30.1693 3.32409 18.39 3.32409 32.6601 27.4185 18.39 27.4185 0.514799 GPRESSAVG: 41362500 -29.9133 2.05494 18.3521 5.10913 31.2936 26.0676 18.0238 26.9574 0.186151 TIMING: 41362500 CPU: 1758.2, 0.00907067/step Wall: 1758.2, 0.00907067/step, 21.7633 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41362500 1870.3998 10130.9220 6912.5492 99.1088 -67477.3496 -840.6674 0.0000 0.0000 21764.1477 -27540.8895 307.5602 -49305.0372 -27368.2569 309.6271 -265.2390 -241.1591 311288.6213 1.0019 0.5222 PRESSURE: 41363000 78.8143 56.5502 -130.035 56.5502 183.606 108.633 -130.035 108.633 -152.449 GPRESSURE: 41363000 50.4429 80.2848 -186.437 3.84909 153.94 316.014 -415.418 -96.0291 -116.279 PRESSAVG: 41363000 -3.4484 -35.0399 -30.6584 -35.0399 66.9088 -4.59138 -30.6584 -4.59138 -28.4128 GPRESSAVG: 41363000 -5.62073 -33.8741 -30.8975 -35.6185 69.0996 -3.77996 -31.6301 -4.9462 -28.1186 TIMING: 41363000 CPU: 1762.75, 0.00910115/step Wall: 1762.75, 0.00910115/step, 21.8352 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41363000 1857.3699 10341.2312 6886.7359 68.0747 -67659.9002 -674.6388 0.0000 0.0000 21745.0989 -27436.0284 307.2910 -49181.1273 -27264.6867 309.6729 36.6571 29.3681 310616.7295 11.6825 11.7868 PRESSURE: 41363500 601.596 112.546 -287.893 112.546 -87.6241 -8.76687 -287.893 -8.76687 230.375 GPRESSURE: 41363500 545.462 -19.4275 -312.797 205.372 35.9751 -6.11614 -144.623 52.6797 186.67 PRESSAVG: 41363500 6.21281 -64.0007 -52.9644 -64.0007 5.4594 -26.8234 -52.9644 -26.8234 24.285 GPRESSAVG: 41363500 7.83658 -64.0922 -50.0922 -64.6228 3.52373 -27.8259 -53.5716 -24.4298 25.3917 TIMING: 41363500 CPU: 1767.31, 0.00912487/step Wall: 1767.31, 0.00912487/step, 21.8908 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41363500 1835.8741 10407.7813 6843.4033 76.3295 -67596.2284 -759.5285 0.0000 0.0000 22000.7325 -27191.6362 310.9035 -49192.3686 -27023.7593 309.8158 248.1158 256.0357 310959.4069 11.9857 12.2507 LDB: ============= START OF LOAD BALANCING ============== 1771.08 LDB: ============== END OF LOAD BALANCING =============== 1771.08 LDB: =============== DONE WITH MIGRATION ================ 1771.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1771.45 LDB: Largest compute 2616 load 0.037315 is 12.3% of average load 0.302579 LDB: Average compute 0.011388 is 3.8% of average load 0.302579 LDB: TIME 1771.45 LOAD: AVG 0.302579 MAX 0.326745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1771.45 LOAD: AVG 0.302579 MAX 0.326745 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1771.45 LOAD: AVG 0.302579 MAX 0.320222 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1771.46 LDB: =============== DONE WITH MIGRATION ================ 1771.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41364000 287.163 112.543 168.507 112.543 44.8196 204.939 168.507 204.939 161.658 GPRESSURE: 41364000 437.01 99.2646 250.195 307.747 5.26487 240.355 48.477 148.647 196.661 PRESSAVG: 41364000 -13.64 35.6006 -26.2082 35.6006 15.9089 14.578 -26.2082 14.578 -9.59363 GPRESSAVG: 41364000 -14.4267 34.9367 -25.8433 33.9432 16.3269 13.7389 -26.2093 15.0733 -8.86343 TIMING: 41364000 CPU: 1771.87, 0.00911245/step Wall: 1771.87, 0.00911245/step, 21.8598 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41364000 1877.9762 10319.8748 6917.3497 74.1906 -67527.1874 -907.0068 0.0000 0.0000 21978.8713 -27265.9316 310.5945 -49244.8029 -27102.0356 309.9751 164.5468 212.9788 310822.0722 -2.4416 -2.3210 PRESSURE: 41364500 -348.548 4.49617 -107.808 4.49617 318.481 64.9499 -107.808 64.9499 -224.7 GPRESSURE: 41364500 -92.6735 59.7453 -72.594 -27.3533 147.487 85.2689 -47.7521 320.979 -328 PRESSAVG: 41364500 76.9451 -46.0736 0.233694 -46.0736 -0.837322 20.0058 0.233694 20.0058 7.08661 GPRESSAVG: 41364500 78.3751 -45.7011 -0.728788 -44.6036 -1.05998 20.991 -0.97961 19.0884 6.75266 TIMING: 41364500 CPU: 1776.43, 0.00913596/step Wall: 1776.43, 0.00913596/step, 21.9149 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41364500 1847.9650 10327.3105 6929.1765 81.2254 -67490.8579 -878.3158 0.0000 0.0000 21957.2387 -27226.2576 310.2888 -49183.4963 -27044.9748 310.7391 -84.9227 -91.0620 310502.3998 27.7314 28.0226 WRITING COORDINATES TO DCD FILE AT STEP 41365000 WRITING COORDINATES TO RESTART FILE AT STEP 41365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41365000 187.502 -129.295 104.452 -129.295 -157.386 46.0408 104.452 46.0408 -130.618 GPRESSURE: 41365000 65.9268 -65.2786 168.7 -29.8043 -32.7379 -7.9465 98.1233 70.3197 -40.4031 PRESSAVG: 41365000 19.2803 -23.8966 18.6956 -23.8966 42.623 56.1515 18.6956 56.1515 2.78041 GPRESSAVG: 41365000 21.079 -23.9899 19.1469 -23.4232 42.4282 54.2176 18.8817 57.3176 3.2314 TIMING: 41365000 CPU: 1781.01, 0.00915785/step Wall: 1781.01, 0.00915785/step, 21.9661 hours remaining, 3641.804688 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: 41365000 1910.7840 10461.2514 6894.8965 76.5720 -67607.7853 -774.2140 0.0000 0.0000 22052.3062 -26986.1894 311.6323 -49038.4955 -26819.3442 310.9613 -33.5006 -2.4047 310461.5439 21.5612 22.2462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41365000 LDB: ============= START OF LOAD BALANCING ============== 1785.69 LDB: ============== END OF LOAD BALANCING =============== 1785.69 LDB: =============== DONE WITH MIGRATION ================ 1785.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1786.05 LDB: Largest compute 2616 load 0.039263 is 13.0% of average load 0.301670 LDB: Average compute 0.011358 is 3.8% of average load 0.301670 LDB: TIME 1786.06 LOAD: AVG 0.30167 MAX 0.328558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1786.06 LOAD: AVG 0.30167 MAX 0.328558 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1786.06 LOAD: AVG 0.30167 MAX 0.319504 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1786.07 LDB: =============== DONE WITH MIGRATION ================ 1786.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 41365500 179.438 -157.731 415.431 -157.731 284.54 106.17 415.431 106.17 363.672 GPRESSURE: 41365500 222.731 -178.22 316.056 -77.7023 201.815 115.949 512.383 50.0013 412.164 PRESSAVG: 41365500 -42.8216 -0.322059 15.6975 -0.322059 43.9988 -43.2835 15.6975 -43.2835 -8.06402 GPRESSAVG: 41365500 -45.9068 2.33906 14.9017 -0.158237 43.5065 -42.0776 16.7877 -44.6191 -8.58576 TIMING: 41365500 CPU: 1785.56, 0.00909056/step Wall: 1785.56, 0.00909056/step, 21.8035 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41365500 1872.2060 10376.8181 6877.3832 82.7665 -67464.2766 -733.1270 0.0000 0.0000 21767.6108 -27220.6191 307.6091 -48988.2299 -27055.9689 310.8447 275.8833 278.9033 310722.8004 -2.2956 -3.6620 PRESSURE: 41366000 333.517 -291.331 -84.0359 -291.331 -155.525 -141.924 -84.0359 -141.924 -145.23 GPRESSURE: 41366000 348.656 -176.224 16.1769 -195.51 -24.7571 -120.965 -81.4094 -48.718 -208.252 PRESSAVG: 41366000 36.9489 8.73597 7.56672 8.73597 44.2969 -73.5516 7.56672 -73.5516 29.492 GPRESSAVG: 41366000 38.0725 9.00187 6.93929 8.89413 43.6507 -75.1989 5.43559 -71.7604 29.928 TIMING: 41366000 CPU: 1790.08, 0.00904/step Wall: 1790.08, 0.00904/step, 21.6809 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41366000 1827.9454 10303.9278 6884.8104 84.4707 -67633.0180 -647.8163 0.0000 0.0000 21869.8359 -27309.8440 309.0537 -49179.6798 -27141.1865 309.0559 10.9203 38.5489 312218.3858 36.9126 37.2171 PRESSURE: 41366500 -80.8666 643.318 -99.8617 643.318 -662.902 -45.3986 -99.8617 -45.3986 -230.009 GPRESSURE: 41366500 -47.9942 790.847 -108.95 606.743 -514.839 -66.8283 -138.538 -132.774 -333.037 PRESSAVG: 41366500 -66.5119 1.08774 97.8164 1.08774 -19.8803 -51.9932 97.8164 -51.9932 33.9908 GPRESSAVG: 41366500 -65.9549 2.76638 97.1002 -1.37882 -21.3396 -51.7486 97.8728 -51.819 31.4341 TIMING: 41366500 CPU: 1794.6, 0.0090478/step Wall: 1794.6, 0.0090478/step, 21.6984 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41366500 1916.8871 10229.5717 6915.1450 92.4255 -67590.4647 -685.2314 0.0000 0.0000 21906.3701 -27215.2967 309.5700 -49121.6667 -27038.7726 309.5462 -324.5923 -298.6235 312974.3959 -17.4671 -18.6201 LDB: ============= START OF LOAD BALANCING ============== 1800.22 LDB: ============== END OF LOAD BALANCING =============== 1800.22 LDB: =============== DONE WITH MIGRATION ================ 1800.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1800.59 LDB: Largest compute 2598 load 0.038714 is 12.8% of average load 0.301495 LDB: Average compute 0.011333 is 3.8% of average load 0.301495 LDB: TIME 1800.59 LOAD: AVG 0.301495 MAX 0.33598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1800.6 LOAD: AVG 0.301495 MAX 0.33598 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1800.6 LOAD: AVG 0.301495 MAX 0.319183 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1800.6 LDB: =============== DONE WITH MIGRATION ================ 1800.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41367000 -474.433 -483.23 204.416 -483.23 -234.697 274.526 204.416 274.526 -451.916 GPRESSURE: 41367000 -487.841 -416.84 47.6154 -414.987 -132.915 190.465 71.0155 296.229 -440.795 PRESSAVG: 41367000 57.2769 -39.0235 -34.9461 -39.0235 -26.5365 19.0231 -34.9461 19.0231 -13.4387 GPRESSAVG: 41367000 54.0475 -39.3349 -37.0953 -37.4763 -26.496 18.8144 -33.1076 19.4585 -13.5201 TIMING: 41367000 CPU: 1799.2, 0.00919845/step Wall: 1799.2, 0.00919845/step, 22.0584 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41367000 1905.9980 10376.1265 6926.4073 69.6911 -67756.6862 -650.8758 0.0000 0.0000 21940.1035 -27189.2356 310.0467 -49129.3392 -27014.9994 310.3329 -387.0153 -353.8506 312690.2146 5.7672 4.6771 PRESSURE: 41367500 185.897 -121.262 -104.314 -121.262 -180.212 -205.841 -104.314 -205.841 99.0293 GPRESSURE: 41367500 212.528 -136.06 6.85189 0.995378 -126.225 -114.666 -103.212 -267.034 94.2666 PRESSAVG: 41367500 -68.1392 -25.1734 -28.8161 -25.1734 36.3207 44.1671 -28.8161 44.1671 -28.3544 GPRESSAVG: 41367500 -67.0594 -24.3712 -29.3975 -26.382 34.2769 44.5949 -28.1243 42.1553 -28.4942 TIMING: 41367500 CPU: 1803.71, 0.00902119/step Wall: 1803.71, 0.00902119/step, 21.6321 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41367500 1851.0534 10373.6244 6848.1144 82.2713 -68024.8049 -569.1469 0.0000 0.0000 22022.5212 -27416.3670 311.2114 -49438.8882 -27256.8304 309.5863 34.9048 60.1899 311401.3815 -20.0576 -20.4256 PRESSURE: 41368000 82.6403 -155.808 78.5816 -155.808 56.2279 205.039 78.5816 205.039 -220.051 GPRESSURE: 41368000 161.075 13.4055 23.1817 -186.176 0.0107784 54.1981 3.02777 187.783 -160.918 PRESSAVG: 41368000 -33.9945 -7.43798 30.8935 -7.43798 38.762 48.1234 30.8935 48.1234 -9.12797 GPRESSAVG: 41368000 -35.2863 -8.65078 31.6611 -7.91451 38.8938 48.5742 29.748 48.884 -9.05883 TIMING: 41368000 CPU: 1808.24, 0.0090561/step Wall: 1808.24, 0.0090561/step, 21.7145 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41368000 1886.9748 10420.7746 6871.5381 71.8885 -67754.3453 -697.3784 0.0000 0.0000 21894.3596 -27306.1880 309.4003 -49200.5476 -27124.6379 309.9096 -27.0608 0.0560 310066.2311 -1.4535 -1.8171 PRESSURE: 41368500 -777.937 445.246 -313.717 445.246 -326.648 62.434 -313.717 62.434 283.798 GPRESSURE: 41368500 -719.691 432.499 -196.19 95.9056 -304.496 265.58 -123.18 41.82 280.669 PRESSAVG: 41368500 -1.22168 -52.1561 -43.2085 -52.1561 59.2756 -2.74112 -43.2085 -2.74112 -8.55933 GPRESSAVG: 41368500 -3.04055 -50.9466 -41.839 -51.1174 58.2195 0.139437 -40.4825 -4.25835 -7.21254 TIMING: 41368500 CPU: 1812.78, 0.00907198/step Wall: 1812.78, 0.00907198/step, 21.7513 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41368500 1886.3683 10359.5291 6793.0795 84.9480 -67563.0782 -737.9520 0.0000 0.0000 22055.2210 -27121.8844 311.6735 -49177.1054 -26958.5864 310.0680 -273.5955 -247.8394 312795.3349 16.4982 15.9888 LDB: ============= START OF LOAD BALANCING ============== 1814.73 LDB: ============== END OF LOAD BALANCING =============== 1814.73 LDB: =============== DONE WITH MIGRATION ================ 1814.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1815.09 LDB: Largest compute 143 load 0.036193 is 12.0% of average load 0.301022 LDB: Average compute 0.011305 is 3.8% of average load 0.301022 LDB: TIME 1815.09 LOAD: AVG 0.301022 MAX 0.328361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1815.1 LOAD: AVG 0.301022 MAX 0.328361 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1815.1 LOAD: AVG 0.301022 MAX 0.318855 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1815.1 LDB: =============== DONE WITH MIGRATION ================ 1815.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41369000 210.321 -540.535 20.6084 -540.535 1007.38 461.561 20.6084 461.561 93.748 GPRESSURE: 41369000 283.878 -433.295 46.9007 -560.856 958.037 431.972 -60.1364 514.611 101.119 PRESSAVG: 41369000 -84.836 7.86914 -47.8953 7.86914 94.8042 -4.2424 -47.8953 -4.2424 -9.12529 GPRESSAVG: 41369000 -85.4816 8.06153 -46.8621 7.92196 93.8078 -6.87792 -50.59 -2.86221 -9.17591 TIMING: 41369000 CPU: 1817.33, 0.00910487/step Wall: 1817.33, 0.00910487/step, 21.8289 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41369000 1832.7826 10280.8273 6837.5365 86.1662 -67619.6978 -411.3714 0.0000 0.0000 22057.4182 -26936.3384 311.7045 -48993.7566 -26758.2168 311.3444 437.1495 447.6777 311177.8270 0.2810 -0.2833 PRESSURE: 41369500 -0.320997 -91.489 -326.841 -91.489 -5.49893 -98.0934 -326.841 -98.0934 577.882 GPRESSURE: 41369500 -111.46 -220.57 -224.3 88.808 97.3915 -94.0485 -67.8567 18.0565 604.397 PRESSAVG: 41369500 15.3218 -65.4249 -31.0851 -65.4249 43.2427 58.7918 -31.0851 58.7918 18.8134 GPRESSAVG: 41369500 16.4344 -63.7286 -32.8488 -66.2714 41.7282 59.5984 -29.5012 59.2986 18.1349 TIMING: 41369500 CPU: 1821.81, 0.0089732/step Wall: 1821.81, 0.0089732/step, 21.512 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41369500 1807.8229 10428.2765 6892.7472 84.8201 -67766.5632 -520.2856 0.0000 0.0000 22041.8703 -27031.3117 311.4848 -49073.1821 -26859.0201 311.3805 190.6873 196.7762 310864.5817 25.7926 25.4325 WRITING COORDINATES TO DCD FILE AT STEP 41370000 WRITING COORDINATES TO RESTART FILE AT STEP 41370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41370000 -42.1578 221.61 -334.968 221.61 507.24 -45.3595 -334.968 -45.3595 300.972 GPRESSURE: 41370000 -18.1454 -2.46276 -258.807 175.955 518.144 -45.3266 -208.824 -12.6232 322.146 PRESSAVG: 41370000 -16.8295 -22.286 -29.9566 -22.286 46.5646 27.5247 -29.9566 27.5247 -12.4632 GPRESSAVG: 41370000 -16.5353 -23.129 -28.4023 -21.9101 46.508 26.8555 -30.9075 27.4883 -13.3787 TIMING: 41370000 CPU: 1826.34, 0.00904816/step Wall: 1826.34, 0.00904816/step, 21.6904 hours remaining, 3641.804688 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: 41370000 1839.3287 10472.5413 6935.0071 79.7176 -67519.5153 -609.2302 0.0000 0.0000 21806.0894 -26996.0613 308.1529 -48802.1508 -26819.7473 310.9391 255.3514 274.0485 312066.7576 5.7573 5.5313 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41370000 LDB: ============= START OF LOAD BALANCING ============== 1829.19 LDB: ============== END OF LOAD BALANCING =============== 1829.19 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1829.19 LDB: ============= START OF LOAD BALANCING ============== 1829.56 LDB: Largest compute 2616 load 0.037256 is 12.3% of average load 0.302783 LDB: Average compute 0.011353 is 3.7% of average load 0.302783 LDB: TIME 1829.56 LOAD: AVG 0.302783 MAX 0.336311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1829.56 LOAD: AVG 0.302783 MAX 0.336311 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1829.56 LOAD: AVG 0.302783 MAX 0.32047 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1829.57 LDB: =============== DONE WITH MIGRATION ================ 1829.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 41370500 -213.494 -95.8646 -79.8746 -95.8646 -399.628 -116.877 -79.8746 -116.877 -697.511 GPRESSURE: 41370500 -263.679 -121.52 -24.2997 -3.08795 -346.992 -140.009 50.2892 -264.378 -587.658 PRESSAVG: 41370500 -54.7296 -14.2002 -28.9799 -14.2002 52.1059 38.7195 -28.9799 38.7195 4.62747 GPRESSAVG: 41370500 -56.1541 -12.6846 -29.5524 -14.5329 51.5955 38.9749 -29.4202 38.9414 5.83325 TIMING: 41370500 CPU: 1830.85, 0.00901518/step Wall: 1830.85, 0.00901517/step, 21.6101 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41370500 1929.8344 10222.2902 6867.4606 83.1609 -67507.5390 -697.8716 0.0000 0.0000 21922.7350 -27179.9296 309.8012 -49102.6645 -27005.3225 310.3761 -436.8776 -399.4429 311861.6249 0.6679 0.4249 PRESSURE: 41371000 -55.4626 278.795 460.71 278.795 -271.6 496.354 460.71 496.354 455.352 GPRESSURE: 41371000 -73.9141 251.566 317.059 461.121 -217.597 334.827 380.779 311.842 518.202 PRESSAVG: 41371000 -112.369 -28.2073 48.5102 -28.2073 69.5866 49.3293 48.5102 49.3293 -16.9745 GPRESSAVG: 41371000 -111.198 -26.3566 48.6961 -28.3881 69.7379 45.3396 47.0957 49.8053 -16.8449 TIMING: 41371000 CPU: 1835.31, 0.00893375/step Wall: 1835.31, 0.00893375/step, 21.4137 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41371000 1846.7782 10263.7947 6891.7929 85.5097 -67949.6956 -507.6666 0.0000 0.0000 22069.6218 -27299.8649 311.8770 -49369.4866 -27120.3179 309.7330 42.7631 75.5638 311014.4418 -19.9189 -19.4351 PRESSURE: 41371500 362.373 -184.942 -135.558 -184.942 -785.87 103.447 -135.558 103.447 -272.211 GPRESSURE: 41371500 472.158 -228.135 -158.242 -330.34 -771.179 152.136 73.6796 15.682 -300.049 PRESSAVG: 41371500 -26.2888 -39.4009 -34.9672 -39.4009 -7.22713 10.9605 -34.9672 10.9605 13.0023 GPRESSAVG: 41371500 -24.721 -41.6214 -34.195 -39.7951 -7.25836 13.9517 -35.3894 9.49867 13.0981 TIMING: 41371500 CPU: 1839.79, 0.00895433/step Wall: 1839.79, 0.00895433/step, 21.4618 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41371500 1864.9302 10401.8781 6889.2127 90.6930 -67894.1553 -623.3034 0.0000 0.0000 21965.7671 -27304.9775 310.4093 -49270.7446 -27144.5606 309.6447 -231.9026 -199.6901 311190.9703 -6.8379 -6.2937 LDB: ============= START OF LOAD BALANCING ============== 1843.55 LDB: ============== END OF LOAD BALANCING =============== 1843.55 LDB: =============== DONE WITH MIGRATION ================ 1843.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1843.91 LDB: Largest compute 143 load 0.038617 is 12.8% of average load 0.301181 LDB: Average compute 0.011374 is 3.8% of average load 0.301181 LDB: TIME 1843.91 LOAD: AVG 0.301181 MAX 0.326995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1843.92 LOAD: AVG 0.301181 MAX 0.326995 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1843.92 LOAD: AVG 0.301181 MAX 0.31914 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1843.92 LDB: =============== DONE WITH MIGRATION ================ 1843.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41372000 416.33 -82.1099 491.938 -82.1099 165.202 278.44 491.938 278.44 -114.685 GPRESSURE: 41372000 380.381 -210.883 347.36 5.65144 84.555 316.016 381.789 231.217 -3.11904 PRESSAVG: 41372000 24.2692 -28.138 -24.6472 -28.138 -16.0014 21.2293 -24.6472 21.2293 -4.93676 GPRESSAVG: 41372000 22.0804 -27.8291 -24.2448 -26.9596 -17.9805 18.6883 -25.839 19.3919 -4.55451 TIMING: 41372000 CPU: 1844.31, 0.00903262/step Wall: 1844.31, 0.00903262/step, 21.6482 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41372000 1849.9553 10215.3005 6851.7471 79.5953 -67730.8137 -675.1842 0.0000 0.0000 22159.3022 -27250.0977 313.1443 -49409.3999 -27064.6739 310.4356 155.6154 153.9391 310906.9330 1.1104 -0.1515 PRESSURE: 41372500 275.804 274.062 -260.816 274.062 275.461 -151.232 -260.816 -151.232 231.523 GPRESSURE: 41372500 279.6 136.054 -324.259 334.313 189.192 -119.352 -258.77 -270.057 339.459 PRESSAVG: 41372500 59.3472 -34.2544 -68.8361 -34.2544 -54.2172 -59.0518 -68.8361 -59.0518 -6.58738 GPRESSAVG: 41372500 57.094 -34.8085 -68.1001 -36.0329 -53.7577 -60.7343 -69.7578 -55.9804 -7.12111 TIMING: 41372500 CPU: 1848.8, 0.00898431/step Wall: 1848.8, 0.00898431/step, 21.5312 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41372500 1857.6150 10340.2783 6850.7246 86.8195 -67260.1834 -698.2734 0.0000 0.0000 21871.4104 -26951.6088 309.0759 -48823.0192 -26776.8259 310.1718 260.9294 269.4170 312235.2383 -0.4858 -1.2616 PRESSURE: 41373000 -257.823 -34.2061 103.729 -34.2061 -701.014 -102.512 103.729 -102.512 -106.882 GPRESSURE: 41373000 -308.962 -33.4344 239.961 -86.1047 -619.772 -130.948 41.8481 -327.449 -39.2871 PRESSAVG: 41373000 39.4001 19.0759 -57.063 19.0759 34.8662 -61.6245 -57.063 -61.6245 -24.4697 GPRESSAVG: 41373000 41.0513 20.8136 -55.7317 19.8338 35.6746 -61.6601 -55.7711 -62.6472 -24.9983 TIMING: 41373000 CPU: 1853.33, 0.00905476/step Wall: 1853.33, 0.00905476/step, 21.6987 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41373000 1796.7882 10202.7121 6897.5548 104.8461 -67222.3362 -841.8299 0.0000 0.0000 21837.4967 -27224.7681 308.5967 -49062.2648 -27051.7581 310.2176 -355.2397 -322.6739 311817.6066 16.5989 17.2425 LDB: ============= START OF LOAD BALANCING ============== 1857.99 LDB: ============== END OF LOAD BALANCING =============== 1857.99 LDB: =============== DONE WITH MIGRATION ================ 1858 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1858.36 LDB: Largest compute 280 load 0.040127 is 13.3% of average load 0.301550 LDB: Average compute 0.011340 is 3.8% of average load 0.301550 LDB: TIME 1858.36 LOAD: AVG 0.30155 MAX 0.326636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1858.36 LOAD: AVG 0.30155 MAX 0.326636 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1858.36 LOAD: AVG 0.30155 MAX 0.31952 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1858.37 LDB: =============== DONE WITH MIGRATION ================ 1858.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 41373500 324.611 8.23849 42.3037 8.23849 -70.8162 230.056 42.3037 230.056 2.18958 GPRESSURE: 41373500 424.957 128.022 -73.3722 28.0569 -67.2722 260.379 209.379 202.027 -36.9338 PRESSAVG: 41373500 -62.8795 -26.3969 30.1435 -26.3969 108.482 -7.0758 30.1435 -7.0758 -27.8153 GPRESSAVG: 41373500 -63.2758 -24.4939 31.1656 -26.1983 108.316 -5.47048 28.0416 -8.654 -29.1206 TIMING: 41373500 CPU: 1857.86, 0.00906371/step Wall: 1857.86, 0.00906371/step, 21.7189 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41373500 1912.8004 10311.3561 6834.1802 86.0394 -67759.7664 -539.5837 0.0000 0.0000 21855.7016 -27299.2723 308.8540 -49154.9740 -27130.5036 310.0851 85.3280 106.9169 311460.4459 5.9292 5.3064 PRESSURE: 41374000 409.442 -122.332 144.601 -122.332 -660.511 26.0353 144.601 26.0353 -102.536 GPRESSURE: 41374000 271.54 -115.97 165.231 -59.9587 -596.024 54.4105 33.0748 -117.741 29.6594 PRESSAVG: 41374000 0.764793 15.2032 64.8021 15.2032 34.6252 -83.8314 64.8021 -83.8314 11.2676 GPRESSAVG: 41374000 0.594059 14.9411 65.0877 16.1021 33.7594 -82.7505 64.6443 -81.8851 11.427 TIMING: 41374000 CPU: 1862.35, 0.00897746/step Wall: 1862.35, 0.00897746/step, 21.511 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41374000 1833.7425 10393.2654 6831.3736 93.3689 -67481.8095 -726.5954 0.0000 0.0000 21976.4487 -27080.2059 310.5603 -49056.6546 -26908.2323 310.2758 -117.8682 -98.2749 312856.7566 15.5525 15.2601 PRESSURE: 41374500 -4.89196 122.189 308.38 122.189 -80.479 303.81 308.38 303.81 -549.324 GPRESSURE: 41374500 -90.0929 157.939 290.645 264.024 50.3907 386.595 164.169 -60.3678 -517.754 PRESSAVG: 41374500 -61.76 17.0286 -10.0971 17.0286 40.32 -7.19071 -10.0971 -7.19071 -0.185974 GPRESSAVG: 41374500 -62.7257 19.3273 -9.63553 16.2359 42.8556 -6.64019 -10.305 -9.66137 -0.741167 TIMING: 41374500 CPU: 1866.85, 0.00900447/step Wall: 1866.85, 0.00900447/step, 21.5745 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41374500 1816.7116 10266.4098 6882.9442 87.2105 -67776.1765 -675.6294 0.0000 0.0000 21853.3733 -27545.1565 308.8211 -49398.5298 -27378.5047 308.6564 -211.5648 -185.8188 311071.8821 -7.2087 -6.8704 LDB: ============= START OF LOAD BALANCING ============== 1872.41 LDB: ============== END OF LOAD BALANCING =============== 1872.41 LDB: =============== DONE WITH MIGRATION ================ 1872.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1872.78 LDB: Largest compute 93 load 0.036927 is 12.2% of average load 0.301903 LDB: Average compute 0.011389 is 3.8% of average load 0.301903 LDB: TIME 1872.78 LOAD: AVG 0.301903 MAX 0.329491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1872.78 LOAD: AVG 0.301903 MAX 0.329491 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1872.79 LOAD: AVG 0.301903 MAX 0.319965 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1872.79 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1872.79 WRITING COORDINATES TO DCD FILE AT STEP 41375000 WRITING COORDINATES TO RESTART FILE AT STEP 41375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41375000 112.61 -2.14223 139.185 -2.14223 238.047 -214.502 139.185 -214.502 88.2442 GPRESSURE: 41375000 43.7669 35.2059 272.771 157.99 305.753 -102.976 324.652 -114.508 268.086 PRESSAVG: 41375000 -47.3263 29.8529 -26.9087 29.8529 71.5469 -20.9543 -26.9087 -20.9543 7.98222 GPRESSAVG: 41375000 -47.2239 30.3789 -27.623 29.7082 71.3561 -19.6542 -23.4706 -20.262 7.36669 TIMING: 41375000 CPU: 1871.4, 0.00910161/step Wall: 1871.4, 0.00910161/step, 21.8059 hours remaining, 3641.804688 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: 41375000 1839.8285 10165.6554 6834.8939 81.0795 -68029.8810 -475.4998 0.0000 0.0000 22202.6651 -27381.2583 313.7571 -49583.9234 -27205.1584 308.5071 146.3006 205.8687 309842.1961 10.7343 10.4996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41375000 PRESSURE: 41375500 -715.578 128.136 547.765 128.136 -485.486 146.651 547.765 146.651 338.726 GPRESSURE: 41375500 -592.027 -12.1496 443.071 168.079 -366.896 291.956 399.691 228.677 201.515 PRESSAVG: 41375500 -80.5765 25.9041 10.6817 25.9041 34.5073 -73.7806 10.6817 -73.7806 31.3358 GPRESSAVG: 41375500 -79.9947 24.7228 11.3406 27.1737 35.118 -75.2655 8.97536 -74.1219 31.5768 TIMING: 41375500 CPU: 1875.89, 0.00898505/step Wall: 1875.89, 0.00898505/step, 21.5254 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41375500 1831.2079 10384.3396 6815.0873 94.6780 -67760.6002 -671.9102 0.0000 0.0000 21794.6440 -27512.5536 307.9911 -49307.1977 -27340.5722 309.0635 -287.4461 -252.4694 311089.8397 -4.9111 -4.4333 PRESSURE: 41376000 467.073 -177.92 373.225 -177.92 -194.414 8.83312 373.225 8.83312 169.76 GPRESSURE: 41376000 585.135 -176.53 347.783 -150.654 -123.051 4.52211 584.372 140.862 34.0843 PRESSAVG: 41376000 28.7202 6.84563 69.2014 6.84563 -14.145 9.4255 69.2014 9.4255 -10.9067 GPRESSAVG: 41376000 26.7175 8.10557 70.0288 6.09481 -13.6676 9.01507 69.5875 7.88015 -8.34364 TIMING: 41376000 CPU: 1880.42, 0.00904578/step Wall: 1880.42, 0.00904578/step, 21.6697 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41376000 1813.8064 10164.2425 6796.0510 77.8019 -67855.0321 -492.7859 0.0000 0.0000 21875.4775 -27620.4388 309.1334 -49495.9163 -27446.7580 308.2208 147.4730 165.3893 310430.5570 1.2228 1.5687 PRESSURE: 41376500 -148.932 -253.564 -224.037 -253.564 24.8394 -140.284 -224.037 -140.284 -206.521 GPRESSURE: 41376500 -167.985 -194.981 -9.74908 -104.595 108.887 109.446 -29.5969 77.6105 -219.866 PRESSAVG: 41376500 33.8546 45.3302 37.5495 45.3302 -21.7485 -30.5352 37.5495 -30.5352 -0.354313 GPRESSAVG: 41376500 35.0745 47.4199 38.3028 44.7785 -21.5784 -29.8362 36.3758 -28.8686 -0.78751 TIMING: 41376500 CPU: 1884.93, 0.00903467/step Wall: 1884.93, 0.00903467/step, 21.6418 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41376500 1921.7623 10273.2501 6863.7958 71.9882 -67917.3150 -540.7243 0.0000 0.0000 21894.1231 -27433.1198 309.3969 -49327.2429 -27266.7180 309.5290 -110.2044 -92.9882 309432.8286 3.9173 4.2362 LDB: ============= START OF LOAD BALANCING ============== 1886.88 LDB: ============== END OF LOAD BALANCING =============== 1886.88 LDB: =============== DONE WITH MIGRATION ================ 1886.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1887.24 LDB: Largest compute 280 load 0.037881 is 12.5% of average load 0.301916 LDB: Average compute 0.011375 is 3.8% of average load 0.301916 LDB: TIME 1887.25 LOAD: AVG 0.301916 MAX 0.324318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1887.25 LOAD: AVG 0.301916 MAX 0.324318 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1887.25 LOAD: AVG 0.301916 MAX 0.318885 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1887.25 LDB: =============== DONE WITH MIGRATION ================ 1887.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41377000 -349 -17.8913 84.9523 -17.8913 -373.596 -49.6325 84.9523 -49.6325 -395.068 GPRESSURE: 41377000 -234.186 -31.9341 188.979 -106.845 -379.743 -162.731 -21.7193 -297.754 -441.139 PRESSAVG: 41377000 -22.8011 13.9219 30.9012 13.9219 -12.5629 -0.392655 30.9012 -0.392655 24.1134 GPRESSAVG: 41377000 -22.7134 12.8367 26.9351 12.9496 -13.3588 -0.581169 33.2283 -1.49373 24.9701 TIMING: 41377000 CPU: 1889.46, 0.00905321/step Wall: 1889.46, 0.00905321/step, 21.685 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41377000 1933.8112 10344.2304 6839.1476 87.7142 -67567.0582 -761.5013 0.0000 0.0000 21803.8837 -27319.7724 308.1217 -49123.6561 -27156.0180 309.9685 -372.5546 -351.6892 310557.9723 -3.7502 -3.7007 PRESSURE: 41377500 418.087 165.303 200.144 165.303 193.277 -117.866 200.144 -117.866 614.428 GPRESSURE: 41377500 360.642 222.844 306.026 122.854 305.701 -126.575 226.796 -131.083 648.573 PRESSAVG: 41377500 9.95088 -38.3911 53.9844 -38.3911 -60.031 -7.92703 53.9844 -7.92703 27.307 GPRESSAVG: 41377500 9.87101 -38.8888 57.0434 -41.3469 -60.9485 -7.88388 52.2235 -6.28066 27.829 TIMING: 41377500 CPU: 1893.94, 0.00896652/step Wall: 1893.94, 0.00896652/step, 21.4761 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41377500 1896.5300 10253.1436 6844.8891 85.2890 -67631.1366 -627.2210 0.0000 0.0000 21821.5246 -27356.9814 308.3710 -49178.5059 -27172.4655 309.7755 408.5972 438.3054 311084.2353 -7.5911 -7.7495 PRESSURE: 41378000 120.582 110.168 120.829 110.168 -104.708 84.0166 120.829 84.0166 -267.601 GPRESSURE: 41378000 23.4278 136.376 46.044 55.8596 62.1476 61.9426 75.7603 222.412 -241.676 PRESSAVG: 41378000 55.0647 -43.7677 -29.6726 -43.7677 -46.189 22.5858 -29.6726 22.5858 44.6788 GPRESSAVG: 41378000 54.7006 -44.7082 -30.3946 -42.3087 -46.0603 23.4603 -29.2539 20.5012 43.5078 TIMING: 41378000 CPU: 1898.44, 0.00899515/step Wall: 1898.44, 0.00899516/step, 21.5434 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41378000 1853.5475 10403.0756 6800.5721 88.2688 -67698.6548 -853.3353 0.0000 0.0000 22158.2017 -27248.3244 313.1287 -49406.5262 -27071.8056 309.4957 -83.9090 -52.0334 310058.7779 17.8515 17.3827 LDB: ============= START OF LOAD BALANCING ============== 1901.29 LDB: ============== END OF LOAD BALANCING =============== 1901.29 LDB: =============== DONE WITH MIGRATION ================ 1901.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1901.65 LDB: Largest compute 116 load 0.036934 is 12.2% of average load 0.303318 LDB: Average compute 0.011355 is 3.7% of average load 0.303318 LDB: TIME 1901.65 LOAD: AVG 0.303318 MAX 0.333899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1901.65 LOAD: AVG 0.303318 MAX 0.333899 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1901.66 LOAD: AVG 0.303318 MAX 0.320697 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1901.66 LDB: =============== DONE WITH MIGRATION ================ 1901.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41378500 150.591 -144.354 150.137 -144.354 493.181 -643.21 150.137 -643.21 10.6878 GPRESSURE: 41378500 52.5542 -309.201 23.304 -13.028 586.077 -641.505 355.58 -557.37 -6.70084 PRESSAVG: 41378500 63.4318 27.1328 -55.8435 27.1328 -36.8574 27.9216 -55.8435 27.9216 -26.7299 GPRESSAVG: 41378500 64.0417 24.5183 -56.2131 29.1691 -34.4073 27.27 -56.0233 29.4708 -28.0923 TIMING: 41378500 CPU: 1902.94, 0.00900832/step Wall: 1902.94, 0.00900832/step, 21.5737 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41378500 1891.3325 10272.2648 6829.4259 75.8655 -68107.5469 -386.5996 0.0000 0.0000 21894.2841 -27530.9738 309.3992 -49425.2579 -27349.8462 309.4505 218.1534 210.6433 310104.6096 -0.0519 0.5140 PRESSURE: 41379000 -297.1 -93.923 -224.97 -93.923 300.608 -665.859 -224.97 -665.859 -13.5311 GPRESSURE: 41379000 -240.188 -254.877 -178.434 -235.307 416.123 -419.821 -109.888 -701.478 -66.0776 PRESSAVG: 41379000 -33.9138 -68.0135 -12.1591 -68.0135 133.378 11.7793 -12.1591 11.7793 14.2296 GPRESSAVG: 41379000 -31.8154 -66.6693 -11.9258 -67.45 134.074 11.784 -12.0227 11.6985 14.0486 TIMING: 41379000 CPU: 1907.44, 0.00899686/step Wall: 1907.44, 0.00899686/step, 21.545 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41379000 1873.8155 10432.9614 6833.7375 76.0031 -67696.3280 -633.5618 0.0000 0.0000 21886.3307 -27227.0415 309.2868 -49113.3723 -27060.3483 310.0171 -3.3410 36.6191 311855.8100 37.8981 38.7690 PRESSURE: 41379500 496.203 -64.3461 193.111 -64.3461 398.562 227.876 193.111 227.876 -206.072 GPRESSURE: 41379500 526.831 -14.7767 500.42 -173.018 352.682 189.695 136.898 356.217 -147.381 PRESSAVG: 41379500 -61.6709 -25.9642 72.3011 -25.9642 61.2857 -61.1383 72.3011 -61.1383 -2.04063 GPRESSAVG: 41379500 -61.1631 -25.3277 70.4313 -28.4409 57.9771 -62.9434 71.7089 -61.902 -2.38004 TIMING: 41379500 CPU: 1911.94, 0.00898669/step Wall: 1911.94, 0.00898668/step, 21.5194 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41379500 1914.1937 10439.7594 6834.5809 90.0679 -67839.5849 -592.9997 0.0000 0.0000 22100.9337 -27053.0490 312.3195 -49153.9827 -26880.8336 310.4831 229.5642 244.0441 311343.3030 -0.8086 -1.8553 LDB: ============= START OF LOAD BALANCING ============== 1915.67 LDB: ============== END OF LOAD BALANCING =============== 1915.67 LDB: =============== DONE WITH MIGRATION ================ 1915.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1916.03 LDB: Largest compute 2511 load 0.037047 is 12.3% of average load 0.301770 LDB: Average compute 0.011326 is 3.8% of average load 0.301770 LDB: TIME 1916.03 LOAD: AVG 0.30177 MAX 0.325277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1916.03 LOAD: AVG 0.30177 MAX 0.325277 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1916.04 LOAD: AVG 0.30177 MAX 0.318961 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1916.04 LDB: =============== DONE WITH MIGRATION ================ 1916.04 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41380000 WRITING COORDINATES TO RESTART FILE AT STEP 41380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41380000 -84.8235 77.3189 -139.812 77.3189 -452.213 -229.912 -139.812 -229.912 204.407 GPRESSURE: 41380000 -289.462 34.5666 4.77883 61.7737 -189.36 -235.098 -112.14 -313.88 180.232 PRESSAVG: 41380000 34.7432 9.88059 50.542 9.88059 -8.59881 19.5831 50.542 19.5831 3.34143 GPRESSAVG: 41380000 37.1326 11.2732 51.1227 10.1689 -6.76731 20.6824 53.2011 20.2639 3.42077 TIMING: 41380000 CPU: 1916.44, 0.00901417/step Wall: 1916.44, 0.00901417/step, 21.5839 hours remaining, 3641.804688 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: 41380000 1969.4161 10487.4793 6873.3097 86.7097 -67660.6540 -580.6396 0.0000 0.0000 22068.1296 -26756.2491 311.8559 -48824.3788 -26586.6716 312.3345 -110.8766 -99.5302 312719.0436 9.8286 11.2620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41380000 PRESSURE: 41380500 -342.677 -161.101 -284.647 -161.101 -975.858 307.296 -284.647 307.296 -549.689 GPRESSURE: 41380500 -300.047 -105.706 -263.84 -98.8629 -918.182 260.99 -385.999 348.963 -585.386 PRESSAVG: 41380500 61.1868 26.3201 -36.4538 26.3201 -25.7465 -43.206 -36.4538 -43.206 -7.84481 GPRESSAVG: 41380500 59.4701 26.0952 -37.2933 25.3862 -25.273 -43.8094 -36.8997 -44.1666 -6.8723 TIMING: 41380500 CPU: 1920.96, 0.00903041/step Wall: 1920.96, 0.00903041/step, 21.6216 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41380500 1933.6496 10347.1339 6839.8507 87.5797 -67491.9117 -773.3683 0.0000 0.0000 21880.7293 -27176.3369 309.2076 -49057.0662 -27009.0177 312.4248 -622.7417 -601.2051 312240.6389 9.1985 9.1083 PRESSURE: 41381000 -1.61771 130.565 -101.259 130.565 89.8326 -164.098 -101.259 -164.098 -119.928 GPRESSURE: 41381000 -95.3242 -6.54572 -199.136 274.08 257.064 -214.103 -126.03 -116.95 -153.473 PRESSAVG: 41381000 55.9602 24.3059 -10.0444 24.3059 -37.3762 28.4663 -10.0444 28.4663 -2.44003 GPRESSAVG: 41381000 58.8861 23.1797 -11.4118 25.4003 -38.5995 28.3962 -12.7288 28.8256 -2.7763 TIMING: 41381000 CPU: 1925.49, 0.0090711/step Wall: 1925.49, 0.0090711/step, 21.7177 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41381000 1874.8788 10339.7109 6777.5192 82.8685 -67732.7992 -391.4964 0.0000 0.0000 21838.9564 -27210.3619 308.6173 -49049.3182 -27047.8677 310.1864 -10.5711 2.7555 311480.8354 5.3813 5.8368 LDB: ============= START OF LOAD BALANCING ============== 1930.14 LDB: ============== END OF LOAD BALANCING =============== 1930.14 LDB: =============== DONE WITH MIGRATION ================ 1930.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1930.51 LDB: Largest compute 2599 load 0.038656 is 12.8% of average load 0.302034 LDB: Average compute 0.011340 is 3.8% of average load 0.302034 LDB: TIME 1930.51 LOAD: AVG 0.302034 MAX 0.326655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1930.51 LOAD: AVG 0.302034 MAX 0.326655 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1930.51 LOAD: AVG 0.302034 MAX 0.319669 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1930.52 LDB: =============== DONE WITH MIGRATION ================ 1930.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41381500 -182.527 336.401 -397.621 336.401 28.6211 123.616 -397.621 123.616 -138.407 GPRESSURE: 41381500 -62.09 405.137 -403.057 243.942 -51.4724 55.9472 -238.061 294.496 -141.172 PRESSAVG: 41381500 93.963 4.48541 -96.1358 4.48541 -87.0823 26.7351 -96.1358 26.7351 -10.1892 GPRESSAVG: 41381500 95.0241 5.25805 -96.3482 4.06732 -86.1003 26.6753 -95.4715 28.3888 -10.1394 TIMING: 41381500 CPU: 1930, 0.0090027/step Wall: 1930, 0.0090027/step, 21.5527 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41381500 1868.7229 10342.4023 6895.6026 76.7499 -67775.7922 -604.9503 0.0000 0.0000 22030.0883 -27167.1765 311.3183 -49197.2648 -27002.4028 309.3795 -97.4374 -84.9116 310690.5702 -1.1028 -0.4052 PRESSURE: 41382000 -304.281 -179.751 -304.143 -179.751 399.602 111.717 -304.143 111.717 598.023 GPRESSURE: 41382000 -137.451 -174.149 -129.91 0.687475 343.501 -8.9479 -200.746 88.3569 556.048 PRESSAVG: 41382000 -51.0693 47.7834 -11.448 47.7834 44.2062 -45.804 -11.448 -45.804 0.288213 GPRESSAVG: 41382000 -49.6335 46.949 -10.3338 48.1779 43.1241 -45.1795 -12.334 -43.9602 2.14987 TIMING: 41382000 CPU: 1934.48, 0.00896877/step Wall: 1934.48, 0.00896878/step, 21.4703 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41382000 1852.1560 10331.6393 6832.4517 92.1452 -67558.5915 -633.1781 0.0000 0.0000 21754.4686 -27328.9088 307.4234 -49083.3773 -27164.1603 309.4011 231.1146 254.0325 311146.9248 -2.1916 -1.4532 PRESSURE: 41382500 -836.116 -159.824 149.165 -159.824 441.025 -181.518 149.165 -181.518 173.041 GPRESSURE: 41382500 -705.03 -146.463 57.8998 -76.1462 470.055 -19.3719 190.84 -24.5538 139.524 PRESSAVG: 41382500 10.5897 -23.3676 -19.5185 -23.3676 -15.7755 -20.1148 -19.5185 -20.1148 22.5235 GPRESSAVG: 41382500 8.64513 -23.7976 -18.6914 -22.8474 -13.9164 -20.4189 -19.8059 -20.0522 22.7942 TIMING: 41382500 CPU: 1938.99, 0.00902779/step Wall: 1938.99, 0.00902779/step, 21.6103 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41382500 1858.4249 10095.2416 6803.0398 81.2952 -67351.6724 -861.9658 0.0000 0.0000 22124.6692 -27250.9674 312.6549 -49375.6366 -27067.0710 309.6632 -74.0168 -31.8170 310620.8827 5.7792 5.8410 LDB: ============= START OF LOAD BALANCING ============== 1944.57 LDB: ============== END OF LOAD BALANCING =============== 1944.57 LDB: =============== DONE WITH MIGRATION ================ 1944.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1944.93 LDB: Largest compute 280 load 0.039401 is 13.0% of average load 0.302141 LDB: Average compute 0.011369 is 3.8% of average load 0.302141 LDB: TIME 1944.94 LOAD: AVG 0.302141 MAX 0.330149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1944.94 LOAD: AVG 0.302141 MAX 0.330149 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1944.94 LOAD: AVG 0.302141 MAX 0.32001 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1944.94 LDB: =============== DONE WITH MIGRATION ================ 1944.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41383000 775.841 -371.008 236.367 -371.008 821.519 339.78 236.367 339.78 834.829 GPRESSURE: 41383000 794.193 -404.75 245.326 -276.496 713.954 304.763 77.165 375.635 899.871 PRESSAVG: 41383000 -59.6297 -0.911914 -2.92269 -0.911914 91.8711 -8.60561 -2.92269 -8.60561 22.1786 GPRESSAVG: 41383000 -59.5637 -1.21713 -2.36555 -0.65449 89.9488 -7.32005 -4.40167 -10.4385 22.3809 TIMING: 41383000 CPU: 1943.54, 0.00909962/step Wall: 1943.54, 0.00909962/step, 21.7809 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41383000 1820.9228 10323.5754 6862.5081 86.7718 -67674.4980 -620.6171 0.0000 0.0000 21778.3628 -27422.9743 307.7610 -49201.3371 -27252.8374 309.2820 810.7299 802.6729 310431.2929 18.1400 17.5887 PRESSURE: 41383500 -136.205 -378.226 -13.1114 -378.226 74.4111 35.2598 -13.1114 35.2598 299.485 GPRESSURE: 41383500 -89.462 -392.807 -73.9118 -311.41 -20.0136 -66.4814 294.357 -97.9687 368.361 PRESSAVG: 41383500 -49.7311 54.9606 27.9228 54.9606 36.2128 -42.8642 27.9228 -42.8642 13.598 GPRESSAVG: 41383500 -49.8121 54.3582 28.7648 55.784 35.9136 -43.1036 28.458 -39.7101 14.1508 TIMING: 41383500 CPU: 1948.11, 0.00912629/step Wall: 1948.11, 0.00912629/step, 21.8435 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41383500 1825.2916 10304.2936 6822.6988 74.0922 -67838.2804 -496.7299 0.0000 0.0000 21768.5784 -27540.0557 307.6228 -49308.6340 -27371.4641 308.5506 79.2306 86.2951 311922.0280 0.0265 0.0841 PRESSURE: 41384000 -454.287 -472.007 -378.798 -472.007 -495.583 464.822 -378.798 464.822 -7.5281 GPRESSURE: 41384000 -301.453 -188.823 -519.019 -461.56 -598.943 559.086 -241.147 255.915 -60.7331 PRESSAVG: 41384000 -19.7677 42.1162 -36.1632 42.1162 -37.8167 19.1829 -36.1632 19.1829 8.39453 GPRESSAVG: 41384000 -19.6874 43.2331 -39.1041 42.9766 -36.6496 19.2293 -36.139 18.8849 8.04305 TIMING: 41384000 CPU: 1952.62, 0.00903408/step Wall: 1952.62, 0.00903408/step, 21.6216 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41384000 1886.8833 10341.0416 6873.8982 84.4217 -67400.6395 -942.9840 0.0000 0.0000 21950.1766 -27207.2022 310.1890 -49157.3787 -27042.0904 309.1858 -319.1327 -320.3766 312285.9368 -16.3966 -16.0980 PRESSURE: 41384500 -343.301 -220.93 -54.2253 -220.93 73.1374 -184.278 -54.2253 -184.278 424.527 GPRESSURE: 41384500 -227.579 -215.492 7.49625 -359.227 25.6437 -57.6832 -340.983 -385.934 397.079 PRESSAVG: 41384500 9.55642 -30.1517 88.9151 -30.1517 -8.61523 -19.7337 88.9151 -19.7337 -5.87086 GPRESSAVG: 41384500 10.2153 -28.0829 89.6912 -31.1406 -10.3012 -19.8558 88.597 -20.2232 -5.17085 TIMING: 41384500 CPU: 1957.16, 0.00907674/step Wall: 1957.16, 0.00907674/step, 21.7224 hours remaining, 3641.804688 MB of memory in use. ENERGY: 41384500 1840.2694 10244.5252 6853.8028 83.9258 -67802.1493 -491.1169 0.0000 0.0000 22032.1577 -27238.5854 311.3475 -49270.7431 -27068.5315 310.5628 51.4546 65.0481 310814.0722 -1.6432 -1.7522 LDB: ============= START OF LOAD BALANCING ============== 1959.11 LDB: ============== END OF LOAD BALANCING =============== 1959.11 LDB: =============== DONE WITH MIGRATION ================ 1959.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1959.47 LDB: Largest compute 2559 load 0.038117 is 12.6% of average load 0.301725 LDB: Average compute 0.011341 is 3.8% of average load 0.301725 LDB: TIME 1959.48 LOAD: AVG 0.301725 MAX 0.324517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3641.8 MB LDB: TIME 1959.48 LOAD: AVG 0.301725 MAX 0.324517 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: TIME 1959.48 LOAD: AVG 0.301725 MAX 0.319138 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3641.8 MB LDB: ============== END OF LOAD BALANCING =============== 1959.48 LDB: =============== DONE WITH MIGRATION ================ 1959.49 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41385000 WRITING COORDINATES TO RESTART FILE AT STEP 41385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41385000 336.854 -50.7471 204.819 -50.7471 395.777 342.807 204.819 342.807 -423.754 GPRESSURE: 41385000 230.27 25.3193 161.18 -107.174 449.681 429.145 365.219 446.263 -329.014 PRESSAVG: 41385000 -46.4387 -42.9567 12.7925 -42.9567 5.10032 -18.582 12.7925 -18.582 10.0725 GPRESSAVG: 41385000 -48.5246 -42.9885 10.9468 -44.0447 5.74823 -18.4635 15.4306 -17.965 11.9201 TIMING: 41385000 CPU: 1961.75, 0.00917027/step Wall: 1961.75, 0.00917027/step, 21.945 hours remaining, 3653.804688 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: 41385000 1854.6201 10288.8004 6787.1270 80.8847 -67890.5105 -563.1977 0.0000 0.0000 22096.8089 -27345.4672 312.2612 -49442.2760 -27173.5747 310.0360 102.9593 116.9790 311701.2097 -10.4220 -10.2854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41385000 PRESSURE: 41385500 -290.867 -222.817 -4.50544 -222.817 478.795 -230.944 -4.50544 -230.944 -293.315 GPRESSURE: 41385500 -269.914 -387.909 -82.8281 -223.645 418.025 -161.167 6.93879 -130.191 -189.483 PRESSAVG: 41385500 -49.3747 -64.5499 108.692 -64.5499 11.4414 -30.3035 108.692 -30.3035 5.28041 GPRESSAVG: 41385500 -48.0252 -64.5613 108.719 -65.6911 10.731 -29.752 106.517 -27.2115 6.57 TIMING: 41385500 CPU: 1966.26, 0.00902805/step Wall: 1966.26, 0.00902806/step, 21.6034 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41385500 1890.8336 10324.3560 6791.7372 77.2380 -67563.3206 -805.1887 0.0000 0.0000 21935.0552 -27349.2893 309.9753 -49284.3444 -27179.6554 310.6539 -35.1290 -13.7906 310613.7032 -10.8843 -10.2414 PRESSURE: 41386000 315.876 57.1224 177.694 57.1224 -63.8046 -112.297 177.694 -112.297 392.013 GPRESSURE: 41386000 249.189 176.323 -23.906 -1.1616 109.693 -133.073 120.996 -6.56715 355.534 PRESSAVG: 41386000 24.7583 24.8865 47.4808 24.8865 -9.43866 -52.5857 47.4808 -52.5857 10.8027 GPRESSAVG: 41386000 24.1589 26.5778 47.7914 24.7018 -9.85413 -51.2643 49.2898 -52.9978 10.1872 TIMING: 41386000 CPU: 1970.83, 0.00912787/step Wall: 1970.83, 0.00912787/step, 21.841 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41386000 1844.3983 10304.4579 6837.4895 92.5020 -67781.7592 -562.8716 0.0000 0.0000 21936.8150 -27328.9680 310.0002 -49265.7831 -27154.0772 309.6366 214.6949 238.1384 311225.3790 8.7075 8.1640 LDB: ============= START OF LOAD BALANCING ============== 1973.69 LDB: ============== END OF LOAD BALANCING =============== 1973.69 LDB: =============== DONE WITH MIGRATION ================ 1973.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1974.05 LDB: Largest compute 2581 load 0.038413 is 12.7% of average load 0.301950 LDB: Average compute 0.011340 is 3.8% of average load 0.301950 LDB: TIME 1974.05 LOAD: AVG 0.30195 MAX 0.327379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 1974.05 LOAD: AVG 0.30195 MAX 0.327379 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 1974.06 LOAD: AVG 0.30195 MAX 0.319908 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 1974.06 LDB: =============== DONE WITH MIGRATION ================ 1974.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 41386500 -464.73 -553.643 -581.197 -553.643 -257.374 -175.33 -581.197 -175.33 -160.915 GPRESSURE: 41386500 -660.503 -513.818 -552.352 -581.011 -109.942 -112.905 -392.319 -158.596 -13.7817 PRESSAVG: 41386500 65.7973 33.3284 -33.1693 33.3284 -30.9117 3.31846 -33.1693 3.31846 -1.38403 GPRESSAVG: 41386500 64.1913 28.5092 -31.7882 35.8428 -29.7994 1.55334 -33.4882 2.28743 -0.966203 TIMING: 41386500 CPU: 1975.36, 0.00906855/step Wall: 1975.36, 0.00906855/step, 21.6978 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41386500 1803.3689 10209.0287 6809.2821 79.2237 -67441.4151 -769.9235 0.0000 0.0000 21956.0399 -27354.3954 310.2719 -49310.4353 -27177.3138 309.8124 -294.3394 -261.4086 311228.6748 11.1672 11.1419 PRESSURE: 41387000 355.958 49.956 -82.628 49.956 -280.242 279.641 -82.628 279.641 -599.845 GPRESSURE: 41387000 194.606 91.48 -195.477 -150.235 -150.484 188.345 -51.0127 451.55 -552.686 PRESSAVG: 41387000 16.3759 30.9403 -15.4566 30.9403 -29.2596 -25.5486 -15.4566 -25.5486 17.7233 GPRESSAVG: 41387000 15.1698 31.9673 -16.9403 28.2681 -31.6382 -26.4271 -16.2195 -22.6141 16.0047 TIMING: 41387000 CPU: 1979.89, 0.00906491/step Wall: 1979.89, 0.00906491/step, 21.6878 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41387000 1861.4104 10307.4580 6878.5498 88.1798 -67442.0901 -742.4795 0.0000 0.0000 21953.2235 -27095.7480 310.2321 -49048.9715 -26924.4654 310.7975 -174.7095 -169.5212 311834.8878 1.6132 -0.1546 PRESSURE: 41387500 251.251 -164.047 -29.7153 -164.047 -500.277 272.145 -29.7153 272.145 -117.9 GPRESSURE: 41387500 108.042 -252.377 14.6975 -175.782 -307.597 310.377 -90.041 -162.094 -53.3616 PRESSAVG: 41387500 -34.9489 13.0664 5.29398 13.0664 2.92819 12.904 5.29398 12.904 -1.18723 GPRESSAVG: 41387500 -37.3658 13.0388 6.93707 13.8241 3.93084 14.2442 4.65948 10.6142 -2.10761 TIMING: 41387500 CPU: 1984.43, 0.009067/step Wall: 1984.43, 0.009067/step, 21.6915 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41387500 1810.1203 10382.5281 6859.2435 87.4056 -67327.3344 -953.1690 0.0000 0.0000 22040.0929 -27101.1130 311.4597 -49141.2059 -26923.2187 310.5029 -122.3088 -84.3058 311264.7600 -11.0693 -11.8475 LDB: ============= START OF LOAD BALANCING ============== 1988.19 LDB: ============== END OF LOAD BALANCING =============== 1988.19 LDB: =============== DONE WITH MIGRATION ================ 1988.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 1988.56 LDB: Largest compute 2725 load 0.036854 is 12.2% of average load 0.302105 LDB: Average compute 0.011344 is 3.8% of average load 0.302105 LDB: TIME 1988.56 LOAD: AVG 0.302105 MAX 0.330442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 1988.56 LOAD: AVG 0.302105 MAX 0.330442 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 1988.57 LOAD: AVG 0.302105 MAX 0.320209 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 1988.57 LDB: =============== DONE WITH MIGRATION ================ 1988.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 41388000 -94.3348 -240.25 95.1531 -240.25 169.06 -10.0221 95.1531 -10.0221 -29.3239 GPRESSURE: 41388000 -144.261 -187.661 98.4023 -111.985 103.199 45.7397 -79.4885 -151.498 124.734 PRESSAVG: 41388000 -34.12 -6.94465 -51.4267 -6.94465 34.2909 -41.1864 -51.4267 -41.1864 15.715 GPRESSAVG: 41388000 -33.7782 -3.79545 -50.069 -8.71346 32.7866 -41.7451 -51.1566 -41.5299 15.4486 TIMING: 41388000 CPU: 1989.01, 0.00917735/step Wall: 1989.01, 0.00917736/step, 21.9543 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41388000 1852.0792 10399.8284 6899.7654 87.1992 -67742.5632 -555.0723 0.0000 0.0000 21901.5276 -27157.2356 309.5015 -49058.7632 -26985.2828 311.0287 15.1339 27.8904 310977.4169 5.2953 4.8190 PRESSURE: 41388500 -150.992 281.77 -161.392 281.77 -749.736 104.481 -161.392 104.481 -60.0327 GPRESSURE: 41388500 -133.411 351.259 -76.2429 178.647 -696.818 101.545 -21.64 -167.293 -122.605 PRESSAVG: 41388500 4.03786 -3.38683 -15.0388 -3.38683 -9.31149 -24.3892 -15.0388 -24.3892 -19.5958 GPRESSAVG: 41388500 5.02099 -4.8007 -16.9299 -3.30541 -9.11489 -23.8262 -14.805 -25.9754 -19.5821 TIMING: 41388500 CPU: 1993.61, 0.00919092/step Wall: 1993.61, 0.00919092/step, 21.9854 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41388500 1857.8811 10333.1627 6832.6045 83.9719 -67508.7545 -797.6068 0.0000 0.0000 21820.2668 -27378.4743 308.3532 -49198.7411 -27215.4075 309.4370 -320.2534 -317.6109 311181.9062 -8.2898 -7.8920 PRESSURE: 41389000 195.193 -50.6628 -96.1567 -50.6628 -27.4385 -16.824 -96.1567 -16.824 -98.8773 GPRESSURE: 41389000 259.093 32.7071 -158.069 -108.728 81.517 -69.9842 -38.108 38.1761 -228.777 PRESSAVG: 41389000 -14.0038 59.1442 -41.1859 59.1442 -15.5806 -73.442 -41.1859 -73.442 29.5854 GPRESSAVG: 41389000 -13.18 59.4799 -40.8452 60.7281 -13.9536 -73.842 -40.3548 -71.887 30.0367 TIMING: 41389000 CPU: 1998.15, 0.00909014/step Wall: 1998.15, 0.00909014/step, 21.7431 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41389000 1878.5284 10295.1340 6802.7750 76.0339 -67565.1782 -740.1756 0.0000 0.0000 21843.4360 -27409.4466 308.6806 -49252.8826 -27237.7301 310.1158 22.9589 37.2777 310272.1341 0.0003 0.9677 LDB: ============= START OF LOAD BALANCING ============== 2002.84 LDB: ============== END OF LOAD BALANCING =============== 2002.84 LDB: =============== DONE WITH MIGRATION ================ 2002.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2003.2 LDB: Largest compute 280 load 0.035954 is 11.9% of average load 0.302923 LDB: Average compute 0.011369 is 3.8% of average load 0.302923 LDB: TIME 2003.2 LOAD: AVG 0.302923 MAX 0.326048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2003.2 LOAD: AVG 0.302923 MAX 0.326048 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2003.21 LOAD: AVG 0.302923 MAX 0.321002 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2003.21 LDB: =============== DONE WITH MIGRATION ================ 2003.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41389500 -636.395 320.562 116.9 320.562 -254.148 411.861 116.9 411.861 -197.296 GPRESSURE: 41389500 -342.547 303.324 195.786 519.232 -234.74 329.56 -223.307 -45.0123 -379.587 PRESSAVG: 41389500 -61.289 65.0195 -38.7439 65.0195 73.8444 -10.2164 -38.7439 -10.2164 22.4238 GPRESSAVG: 41389500 -62.1425 65.6808 -37.2785 62.5529 72.7778 -12.9195 -40.2757 -10.8676 23.9256 TIMING: 41389500 CPU: 2002.71, 0.0091134/step Wall: 2002.71, 0.0091134/step, 21.7975 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41389500 1858.7568 10478.8884 6751.1430 81.4723 -67605.6612 -790.2922 0.0000 0.0000 21880.2433 -27345.4496 309.2008 -49225.6928 -27171.6920 310.7395 -362.6133 -318.9581 311721.6978 11.6597 11.5203 WRITING COORDINATES TO DCD FILE AT STEP 41390000 WRITING COORDINATES TO RESTART FILE AT STEP 41390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41390000 418.57 -224.72 -17.0635 -224.72 89.2195 -356.349 -17.0635 -356.349 -611.391 GPRESSURE: 41390000 356.074 -165.673 92.5283 -409.743 244.962 -360.889 20.8907 -335.446 -653.944 PRESSAVG: 41390000 16.2725 -28.5599 -20.7573 -28.5599 48.7988 -4.3613 -20.7573 -4.3613 2.32992 GPRESSAVG: 41390000 15.3726 -28.6959 -19.1022 -28.5017 48.2634 -2.11564 -17.8488 -1.8436 1.66642 TIMING: 41390000 CPU: 2007.25, 0.00908516/step Wall: 2007.25, 0.00908516/step, 21.7287 hours remaining, 3653.804688 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: 41390000 1865.7407 10339.3684 6857.9683 90.6907 -67960.5979 -551.3573 0.0000 0.0000 22076.5303 -27281.6569 311.9746 -49358.1872 -27111.5399 309.9470 -34.5340 -17.6358 310680.4323 22.4671 21.7675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41390000 PRESSURE: 41390500 -199.354 -141.695 445.411 -141.695 -404.65 -22.7474 445.411 -22.7474 -257.568 GPRESSURE: 41390500 47.0031 14.888 572.524 -204.188 -559.877 -75.3344 276.763 -100.029 -276.537 PRESSAVG: 41390500 14.3285 39.9112 13.1098 39.9112 -8.1875 -30.5357 13.1098 -30.5357 -16.9153 GPRESSAVG: 41390500 17.0494 39.9086 13.2526 39.5427 -7.02758 -31.5937 12.3502 -27.6768 -18.58 TIMING: 41390500 CPU: 2011.79, 0.00906798/step Wall: 2011.79, 0.00906798/step, 21.6863 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41390500 1811.4219 10332.7521 6768.2626 86.6455 -67713.4694 -780.6845 0.0000 0.0000 21754.7081 -27740.3637 307.4268 -49495.0718 -27568.6582 308.8652 -287.1906 -263.1372 310160.5818 -3.5914 -2.8527 LDB: ============= START OF LOAD BALANCING ============== 2017.35 LDB: ============== END OF LOAD BALANCING =============== 2017.35 LDB: =============== DONE WITH MIGRATION ================ 2017.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2017.72 LDB: Largest compute 280 load 0.036602 is 12.1% of average load 0.302853 LDB: Average compute 0.011372 is 3.8% of average load 0.302853 LDB: TIME 2017.72 LOAD: AVG 0.302853 MAX 0.33377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2017.72 LOAD: AVG 0.302853 MAX 0.33377 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2017.72 LOAD: AVG 0.302853 MAX 0.320785 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2017.73 LDB: =============== DONE WITH MIGRATION ================ 2017.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41391000 -103.589 -201.385 -212.44 -201.385 157.864 131.571 -212.44 131.571 842.968 GPRESSURE: 41391000 11.9228 -35.0362 -396.773 11.7006 20.8909 127.839 -91.3585 112.615 898.731 PRESSAVG: 41391000 -35.144 21.8475 83.4056 21.8475 63.3037 34.4331 83.4056 34.4331 -5.28012 GPRESSAVG: 41391000 -35.0402 22.9174 83.7329 22.7919 63.5647 35.4663 86.9333 35.2954 -4.84314 TIMING: 41391000 CPU: 2016.33, 0.00908608/step Wall: 2016.33, 0.00908608/step, 21.7284 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41391000 1863.7473 10256.6869 6854.6166 73.6362 -67896.4776 -604.9532 0.0000 0.0000 21798.1312 -27654.6125 308.0404 -49452.7437 -27479.2008 308.4499 299.0810 310.5149 310948.4184 7.6265 7.8938 PRESSURE: 41391500 40.1469 -43.2362 314.748 -43.2362 57.16 64.5427 314.748 64.5427 592.494 GPRESSURE: 41391500 84.6172 -59.9253 276.397 -87.4807 232.46 -68.0481 409.585 50.2896 482.811 PRESSAVG: 41391500 47.6742 52.0813 39.1588 52.0813 -27.9949 15.5944 39.1588 15.5944 -16.1593 GPRESSAVG: 41391500 44.8365 52.0306 39.0669 52.0575 -26.0658 15.7936 39.8051 15.3498 -16.9782 TIMING: 41391500 CPU: 2020.89, 0.00912681/step Wall: 2020.89, 0.00912681/step, 21.8245 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41391500 1849.9033 10371.2032 6844.6879 91.2491 -67889.4722 -527.4125 0.0000 0.0000 21822.7976 -27437.0436 308.3890 -49259.8412 -27273.5613 309.5204 229.9336 266.6294 311524.4931 1.1733 0.5975 PRESSURE: 41392000 -282.319 -89.3038 64.56 -89.3038 253.233 123.182 64.56 123.182 -53.2169 GPRESSURE: 41392000 -277.75 202.924 181.884 19.2972 226.374 126.997 -59.6914 31.4823 -28.1841 PRESSAVG: 41392000 -1.0085 9.71663 31.2126 9.71663 19.87 -3.09822 31.2126 -3.09822 -19.5628 GPRESSAVG: 41392000 -2.25481 8.61049 32.5996 10.979 20.711 -1.49264 31.3172 -5.15142 -18.4708 TIMING: 41392000 CPU: 2025.45, 0.00910292/step Wall: 2025.45, 0.00910292/step, 21.7661 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41392000 1865.6320 10379.6656 6875.8784 83.3699 -67961.1386 -542.5521 0.0000 0.0000 22058.8793 -27240.2655 311.7252 -49299.1448 -27068.4416 310.7869 -27.4344 -26.5203 312050.0122 -0.2337 -0.0049 PRESSURE: 41392500 -408.859 102.82 93.3339 102.82 -215.234 306.658 93.3339 306.658 -330.223 GPRESSURE: 41392500 -361.981 119.763 47.3469 -59.814 -127.868 129.716 31.6695 136.714 -393.208 PRESSAVG: 41392500 16.6634 -6.17504 -3.93235 -6.17504 -34.3144 -31.9971 -3.93235 -31.9971 -6.57406 GPRESSAVG: 41392500 16.5627 -5.04065 -3.75098 -4.65375 -35.9877 -32.4155 -2.49851 -30.7001 -7.7174 TIMING: 41392500 CPU: 2029.98, 0.00907213/step Wall: 2029.98, 0.00907213/step, 21.6912 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41392500 1858.6013 10403.2456 6871.9147 85.1640 -67673.6796 -686.4039 0.0000 0.0000 21822.7673 -27318.3906 308.3885 -49141.1579 -27139.6211 310.4309 -318.1051 -294.3525 312033.9820 -8.0750 -9.0475 LDB: ============= START OF LOAD BALANCING ============== 2031.93 LDB: ============== END OF LOAD BALANCING =============== 2031.93 LDB: =============== DONE WITH MIGRATION ================ 2031.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2032.3 LDB: Largest compute 2558 load 0.036567 is 12.1% of average load 0.301349 LDB: Average compute 0.011333 is 3.8% of average load 0.301349 LDB: TIME 2032.3 LOAD: AVG 0.301349 MAX 0.324045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2032.3 LOAD: AVG 0.301349 MAX 0.324045 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2032.3 LOAD: AVG 0.301349 MAX 0.319015 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2032.31 LDB: =============== DONE WITH MIGRATION ================ 2032.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41393000 -126.262 -304.666 96.4091 -304.666 5.92193 -138.239 96.4091 -138.239 -204.648 GPRESSURE: 41393000 -215.701 -262.397 197.488 -59.3586 162.588 -84.4574 -88.8668 -98.6528 -262.892 PRESSAVG: 41393000 -32.32 -39.6768 22.4434 -39.6768 3.6181 6.21593 22.4434 6.21593 4.08651 GPRESSAVG: 41393000 -32.5975 -41.9512 23.0569 -39.049 4.54866 4.69425 19.3501 6.53998 3.4259 TIMING: 41393000 CPU: 2034.5, 0.00903998/step Wall: 2034.5, 0.00903998/step, 21.6131 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41393000 1860.2823 10405.2570 6841.2049 82.0397 -67696.8921 -748.0704 0.0000 0.0000 21891.1366 -27365.0421 309.3547 -49256.1787 -27189.1337 309.6958 -108.3292 -105.3351 311280.4051 -8.2051 -8.2076 PRESSURE: 41393500 -44.4369 -11.619 -75.7268 -11.619 153.982 -133.422 -75.7268 -133.422 519.255 GPRESSURE: 41393500 -39.8648 75.2139 -210.496 94.7873 311.796 -155.33 -92.7748 -204.974 401.29 PRESSAVG: 41393500 17.0055 -9.0409 -4.58133 -9.0409 -27.4585 -15.0559 -4.58133 -15.0559 -28.5855 GPRESSAVG: 41393500 17.965 -10.6541 -3.73111 -8.85106 -26.6513 -14.7203 -4.47061 -17.4614 -29.7555 TIMING: 41393500 CPU: 2038.98, 0.00896518/step Wall: 2038.98, 0.00896518/step, 21.433 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41393500 1865.2705 10408.4563 6917.0259 87.2594 -67640.5416 -690.1129 0.0000 0.0000 21743.9627 -27308.6797 307.2749 -49052.6424 -27142.0366 309.0402 209.5998 224.4072 310166.3267 -13.0128 -12.8139 PRESSURE: 41394000 744.489 417.853 -77.6051 417.853 -244.082 -418.886 -77.6051 -418.886 -157.792 GPRESSURE: 41394000 616.749 371.254 -192.393 397.349 -125.654 -427.866 36.4896 -217.993 -146.825 PRESSAVG: 41394000 -35.8819 57.4804 -74.3746 57.4804 52.4156 -35.0279 -74.3746 -35.0279 25.12 GPRESSAVG: 41394000 -35.3441 58.94 -74.7489 56.061 54.1978 -33.3006 -76.0075 -32.4655 25.5243 TIMING: 41394000 CPU: 2043.48, 0.00899993/step Wall: 2043.48, 0.00899993/step, 21.5148 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41394000 1863.0328 10360.8506 6811.1073 91.2562 -67727.2928 -605.0117 0.0000 0.0000 22054.3205 -27151.7371 311.6607 -49206.0576 -26978.5601 309.8813 114.2051 114.7566 310157.5015 13.8846 14.7926 LDB: ============= START OF LOAD BALANCING ============== 2046.33 LDB: ============== END OF LOAD BALANCING =============== 2046.33 LDB: =============== DONE WITH MIGRATION ================ 2046.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2046.7 LDB: Largest compute 2493 load 0.036448 is 12.0% of average load 0.302994 LDB: Average compute 0.011341 is 3.7% of average load 0.302994 LDB: TIME 2046.7 LOAD: AVG 0.302994 MAX 0.328973 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2046.7 LOAD: AVG 0.302994 MAX 0.328973 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2046.7 LOAD: AVG 0.302994 MAX 0.321096 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2046.71 LDB: =============== DONE WITH MIGRATION ================ 2046.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41394500 31.3845 -190.898 -48.51 -190.898 -20.5079 -49.8813 -48.51 -49.8813 -37.7814 GPRESSURE: 41394500 85.4348 39.0009 -11.3548 -170.446 -55.278 2.43629 -100.102 160.729 -83.1904 PRESSAVG: 41394500 10.6852 60.0194 -64.7869 60.0194 27.9355 26.1641 -64.7869 26.1641 31.5196 GPRESSAVG: 41394500 10.1533 59.3731 -65.3083 58.4302 27.4489 24.9481 -64.6993 27.7976 31.4501 TIMING: 41394500 CPU: 2048.02, 0.00907891/step Wall: 2048.02, 0.00907891/step, 21.7024 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41394500 1888.9176 10403.1606 6840.2337 83.3752 -67587.4732 -782.5860 0.0000 0.0000 21981.1457 -27173.2265 310.6267 -49154.3721 -27010.9617 311.0104 -8.9683 -17.6779 310534.3518 23.3801 23.0174 WRITING COORDINATES TO DCD FILE AT STEP 41395000 WRITING COORDINATES TO RESTART FILE AT STEP 41395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41395000 27.3819 175.004 11.8719 175.004 298.454 267.304 11.8719 267.304 -117.018 GPRESSURE: 41395000 213.069 21.2792 -148.163 355.337 99.0172 291.003 81.362 186.949 -59.329 PRESSAVG: 41395000 -29.3932 17.4456 -20.1279 17.4456 45.5778 38.9363 -20.1279 38.9363 1.35632 GPRESSAVG: 41395000 -28.4743 17.5725 -22.3448 20.0251 45.1546 37.0759 -19.5144 39.6562 1.07216 TIMING: 41395000 CPU: 2052.56, 0.00907112/step Wall: 2052.56, 0.00907112/step, 21.6825 hours remaining, 3653.804688 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: 41395000 1867.3241 10317.4552 6823.1678 82.7217 -67557.9852 -619.3310 0.0000 0.0000 22009.9416 -27076.7058 311.0336 -49086.6474 -26909.5778 311.1832 69.6057 84.2523 310879.1813 5.8470 5.9175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41395000 PRESSURE: 41395500 194.699 151.853 -95.9977 151.853 -481.954 27.7389 -95.9977 27.7389 -322.592 GPRESSURE: 41395500 223.451 116.375 28.8454 227.832 -428.529 64.5819 -94.2633 9.56521 -401.841 PRESSAVG: 41395500 21.3047 25.4155 -10.5228 25.4155 -1.23016 34.7933 -10.5228 34.7933 5.48834 GPRESSAVG: 41395500 20.7643 28.1122 -10.8575 23.3291 -0.619991 36.4887 -9.71184 34.278 5.53367 TIMING: 41395500 CPU: 2057.1, 0.00908913/step Wall: 2057.1, 0.00908913/step, 21.7243 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41395500 1870.5441 10270.9948 6797.0700 86.3810 -67619.5003 -667.6626 0.0000 0.0000 21839.7367 -27422.4362 308.6283 -49262.1729 -27250.0043 309.3502 -203.2824 -202.3063 311070.9476 8.5210 8.5593 LDB: ============= START OF LOAD BALANCING ============== 2060.87 LDB: ============== END OF LOAD BALANCING =============== 2060.87 LDB: =============== DONE WITH MIGRATION ================ 2060.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2061.23 LDB: Largest compute 98 load 0.034934 is 11.5% of average load 0.302483 LDB: Average compute 0.011369 is 3.8% of average load 0.302483 LDB: TIME 2061.23 LOAD: AVG 0.302483 MAX 0.337601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2061.23 LOAD: AVG 0.302483 MAX 0.337601 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2061.23 LOAD: AVG 0.302483 MAX 0.320236 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2061.24 LDB: =============== DONE WITH MIGRATION ================ 2061.24 Info: useSync: 1 useProxySync: 0 PRESSURE: 41396000 169.678 -75.5756 151.701 -75.5756 -506.617 -246.538 151.701 -246.538 353.23 GPRESSURE: 41396000 58.3244 9.10073 418.42 -52.8852 -351.014 -112.783 342.58 -381.328 355.454 PRESSAVG: 41396000 40.8819 34.8655 -2.39679 34.8655 -1.7475 9.40722 -2.39679 9.40722 3.98844 GPRESSAVG: 41396000 42.11 32.2748 -2.87171 36.3786 -3.89763 9.00355 -2.25397 9.98073 4.4773 TIMING: 41396000 CPU: 2061.66, 0.00910286/step Wall: 2061.66, 0.00910286/step, 21.7558 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41396000 1847.4846 10398.2630 6857.9976 82.8429 -67521.0122 -784.3701 0.0000 0.0000 22019.4517 -27099.3425 311.1680 -49118.7942 -26923.6484 309.9164 5.4304 20.9214 310243.4960 14.3743 14.2299 PRESSURE: 41396500 -185.793 154.37 -28.494 154.37 -336.756 -320.34 -28.494 -320.34 -127.254 GPRESSURE: 41396500 -167.49 127.62 111.298 -107.163 -352.309 -357.614 -93.5586 -284.175 -128.433 PRESSAVG: 41396500 -65.2173 84.2657 -80.6341 84.2657 -9.92216 -77.2696 -80.6341 -77.2696 -32.5567 GPRESSAVG: 41396500 -66.0107 85.3427 -81.4985 82.4691 -8.62622 -76.4344 -81.4546 -77.814 -30.3662 TIMING: 41396500 CPU: 2066.17, 0.00902864/step Wall: 2066.17, 0.00902864/step, 21.5772 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41396500 1863.4095 10362.3235 6850.1383 78.0468 -67533.8354 -716.3794 0.0000 0.0000 22007.2139 -27089.0826 310.9951 -49096.2965 -26911.6453 310.5383 -216.6011 -216.0772 311162.2308 -35.8987 -35.0010 PRESSURE: 41397000 -505.834 6.95915 264.339 6.95915 315.383 -288.299 264.339 -288.299 -234.168 GPRESSURE: 41397000 -554.619 -130.233 445.203 23.2511 264.028 -266.354 282.783 -69.3126 -128.926 PRESSAVG: 41397000 19.0362 70.3927 -9.81549 70.3927 -2.70308 10.4488 -9.81549 10.4488 -4.81176 GPRESSAVG: 41397000 17.9276 71.21 -9.25269 69.4267 -4.95972 10.4344 -10.0121 11.9848 -4.05887 TIMING: 41397000 CPU: 2070.71, 0.00908431/step Wall: 2070.71, 0.00908431/step, 21.709 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41397000 1901.6457 10181.9457 6866.9755 76.9989 -67585.9193 -650.8578 0.0000 0.0000 21984.8802 -27224.3311 310.6794 -49209.2113 -27036.7214 310.1308 -141.5397 -139.8392 312117.5841 3.8404 2.9697 LDB: ============= START OF LOAD BALANCING ============== 2075.38 LDB: ============== END OF LOAD BALANCING =============== 2075.38 LDB: =============== DONE WITH MIGRATION ================ 2075.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2075.75 LDB: Largest compute 2511 load 0.036087 is 11.9% of average load 0.303591 LDB: Average compute 0.011408 is 3.8% of average load 0.303591 LDB: TIME 2075.75 LOAD: AVG 0.303591 MAX 0.326912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2075.76 LOAD: AVG 0.303591 MAX 0.326912 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2075.76 LOAD: AVG 0.303591 MAX 0.321347 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2075.76 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2075.76 PRESSURE: 41397500 -561.074 357.941 -597.983 357.941 236.671 -313.56 -597.983 -313.56 -75.5254 GPRESSURE: 41397500 -418.696 239.851 -691.918 406.107 167.168 -307.089 -568.613 -343.638 -25.9745 PRESSAVG: 41397500 5.64443 89.9547 -91.3819 89.9547 29.168 11.592 -91.3819 11.592 -7.34118 GPRESSAVG: 41397500 5.59339 88.6493 -90.5593 88.6246 31.2871 10.7615 -92.5578 10.4413 -8.07708 TIMING: 41397500 CPU: 2075.28, 0.00913271/step Wall: 2075.28, 0.00913271/step, 21.8234 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41397500 1843.0016 10374.4498 6902.9315 86.6956 -67460.4183 -966.6695 0.0000 0.0000 22154.0078 -27066.0015 313.0695 -49220.0093 -26887.9712 310.1330 -133.3095 -92.5007 311730.1108 9.1571 9.6012 PRESSURE: 41398000 -334.791 655.679 150.079 655.679 -456.285 181.57 150.079 181.57 202.9 GPRESSURE: 41398000 -306.271 390.274 47.7323 664.303 -324.622 114.084 161.182 217.3 46.4222 PRESSAVG: 41398000 24.5663 18.2136 3.68034 18.2136 33.5262 -13.7011 3.68034 -13.7011 -12.9847 GPRESSAVG: 41398000 25.985 17.0686 3.20521 15.8951 34.1419 -13.6048 3.98125 -12.0256 -10.3745 TIMING: 41398000 CPU: 2079.83, 0.00910449/step Wall: 2079.83, 0.00910449/step, 21.7547 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41398000 1837.2767 10419.8437 6874.2441 83.3454 -67576.2716 -713.9649 0.0000 0.0000 21992.3775 -27083.1491 310.7854 -49075.5266 -26914.3063 310.3609 -196.0589 -194.8238 311968.8754 15.0359 16.5841 PRESSURE: 41398500 587.114 -9.85677 -629.816 -9.85677 -627.965 156.152 -629.816 156.152 -216.404 GPRESSURE: 41398500 480.634 -206.478 -490.982 -206.249 -377.95 24.3141 -550.719 322.051 -319.983 PRESSAVG: 41398500 11.9998 -4.3329 -23.0665 -4.3329 -11.4618 -57.6007 -23.0665 -57.6007 0.252062 GPRESSAVG: 41398500 11.5469 -4.70182 -25.2341 -5.78141 -9.84898 -58.3296 -22.557 -58.2311 -1.57943 TIMING: 41398500 CPU: 2084.41, 0.00916102/step Wall: 2084.41, 0.00916102/step, 21.8885 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41398500 1902.3754 10306.9763 6819.6697 85.8538 -67420.9357 -807.3418 0.0000 0.0000 21800.1248 -27313.2775 308.0686 -49113.4023 -27141.8447 309.7298 -85.7519 -72.4331 311821.6428 0.2633 0.0395 LDB: ============= START OF LOAD BALANCING ============== 2090.02 LDB: ============== END OF LOAD BALANCING =============== 2090.02 LDB: =============== DONE WITH MIGRATION ================ 2090.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2090.39 LDB: Largest compute 136 load 0.037402 is 12.4% of average load 0.302093 LDB: Average compute 0.011344 is 3.8% of average load 0.302093 LDB: TIME 2090.39 LOAD: AVG 0.302093 MAX 0.327547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2090.39 LOAD: AVG 0.302093 MAX 0.327547 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2090.4 LOAD: AVG 0.302093 MAX 0.320132 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2090.4 LDB: =============== DONE WITH MIGRATION ================ 2090.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41399000 -197.423 -262.223 27.9155 -262.223 579.32 -23.9363 27.9155 -23.9363 152.345 GPRESSURE: 41399000 -145.718 -224.46 -27.4643 -126.996 625.833 -150.93 -20.6914 120.244 118.547 PRESSAVG: 41399000 -42.2762 19.0357 -27.239 19.0357 62.7147 87.3556 -27.239 87.3556 9.0505 GPRESSAVG: 41399000 -40.4693 17.9946 -25.7694 17.7651 64.17 90.1936 -27.6291 85.3055 9.70082 TIMING: 41399000 CPU: 2089, 0.00916956/step Wall: 2089, 0.00916956/step, 21.9076 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41399000 1827.9260 10225.1640 6851.1068 76.8403 -67554.4841 -757.5485 0.0000 0.0000 21883.6213 -27447.3742 309.2485 -49330.9956 -27270.9455 309.4083 178.0805 199.5542 311021.6872 9.8297 11.1338 PRESSURE: 41399500 -37.3522 101.48 93.9152 101.48 -509.99 59.9874 93.9152 59.9874 184.057 GPRESSURE: 41399500 179.048 37.8068 14.1342 107.682 -514.776 129.221 315.514 267.802 112.047 PRESSAVG: 41399500 36.8114 51.6141 -36.4283 51.6141 -46.5386 28.4206 -36.4283 28.4206 -18.6268 GPRESSAVG: 41399500 37.9632 51.6203 -34.6666 52.2857 -44.5544 27.0011 -37.5957 30.079 -18.0153 TIMING: 41399500 CPU: 2093.55, 0.00910934/step Wall: 2093.55, 0.00910934/step, 21.7625 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41399500 1856.0147 10315.1970 6871.3647 84.1194 -67444.9143 -810.9220 0.0000 0.0000 21806.1906 -27322.9499 308.1543 -49129.1405 -27139.7129 309.7006 -121.0948 -74.5604 311844.7142 -9.4513 -8.2022 WRITING COORDINATES TO DCD FILE AT STEP 41400000 WRITING COORDINATES TO RESTART FILE AT STEP 41400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41400000 -522.626 32.5581 -354.538 32.5581 148.39 -32.6573 -354.538 -32.6573 877.438 GPRESSURE: 41400000 -171.476 103.594 -176.494 168.722 -32.6796 -109.719 -246.444 91.3003 813.844 PRESSAVG: 41400000 -37.1463 15.2781 -40.3602 15.2781 -31.8138 -3.89542 -40.3602 -3.89542 16.2916 GPRESSAVG: 41400000 -38.0562 15.5391 -41.3369 15.2539 -31.8173 -1.45111 -39.1518 -7.33443 16.528 TIMING: 41400000 CPU: 2098.15, 0.0091957/step Wall: 2098.15, 0.0091957/step, 21.9675 hours remaining, 3653.804688 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: 41400000 1913.9435 10336.7361 6787.2564 71.6014 -67494.4183 -657.3102 0.0000 0.0000 21628.0004 -27414.1907 305.6362 -49042.1911 -27240.9423 310.3434 167.7341 203.2294 310387.9277 -17.5562 -17.7818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41400000 PRESSURE: 41400500 312.302 -3.35099 -340.848 -3.35099 337.231 -226.676 -340.848 -226.676 -121.731 GPRESSURE: 41400500 436.926 -191.288 -273.956 -77.98 255.859 -287.371 -105.671 -179.231 -96.7592 PRESSAVG: 41400500 21.0974 28.7416 8.48602 28.7416 -44.8811 -37.1352 8.48602 -37.1352 16.7811 GPRESSAVG: 41400500 20.9287 27.5839 7.77801 28.3382 -46.1375 -36.8312 5.87959 -34.3943 16.0079 TIMING: 41400500 CPU: 2102.71, 0.00911693/step Wall: 2102.71, 0.00911693/step, 21.7781 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41400500 1866.6630 10272.2213 6901.8981 89.8793 -67803.9772 -545.1812 0.0000 0.0000 21851.2276 -27367.2692 308.7907 -49218.4967 -27198.7222 308.7085 175.9338 198.6754 310957.9438 -2.3342 -3.0670 LDB: ============= START OF LOAD BALANCING ============== 2104.66 LDB: ============== END OF LOAD BALANCING =============== 2104.66 LDB: =============== DONE WITH MIGRATION ================ 2104.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2105.02 LDB: Largest compute 2484 load 0.037499 is 12.4% of average load 0.302348 LDB: Average compute 0.011354 is 3.8% of average load 0.302348 LDB: TIME 2105.02 LOAD: AVG 0.302348 MAX 0.32931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2105.03 LOAD: AVG 0.302348 MAX 0.32931 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2105.03 LOAD: AVG 0.302348 MAX 0.320247 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2105.03 LDB: =============== DONE WITH MIGRATION ================ 2105.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 41401000 25.6062 -189.579 268.212 -189.579 330.417 -79.6061 268.212 -79.6061 415.665 GPRESSURE: 41401000 121.223 -46.3823 174.703 -308.757 266.149 37.6361 48.1826 -58.5367 447.443 PRESSAVG: 41401000 3.64361 8.44041 -4.3728 8.44041 -56.224 11.7848 -4.3728 11.7848 -36.631 GPRESSAVG: 41401000 2.72382 9.7865 -3.58662 9.22332 -55.813 13.074 -3.5468 13.4721 -36.915 TIMING: 41401000 CPU: 2107.24, 0.00906364/step Wall: 2107.24, 0.00906364/step, 21.6495 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41401000 1829.1942 10392.0913 6845.9243 77.9596 -67656.6774 -725.1413 0.0000 0.0000 21690.4288 -27546.2205 306.5184 -49236.6493 -27390.2118 308.1627 257.2295 278.2715 311684.5860 -29.7371 -30.0014 PRESSURE: 41401500 -203.535 51.8949 75.3588 51.8949 -200.285 -467.729 75.3588 -467.729 -424.877 GPRESSURE: 41401500 -61.7063 104.156 127.164 0.101562 -147.91 -318.755 -86.465 -254.293 -535.827 PRESSAVG: 41401500 -22.3713 37.6824 -12.869 37.6824 -18.3173 41.188 -12.869 41.188 5.67185 GPRESSAVG: 41401500 -22.7139 34.5023 -12.9748 38.1987 -16.8669 41.4019 -12.0083 39.9523 3.54345 TIMING: 41401500 CPU: 2111.79, 0.00910532/step Wall: 2111.79, 0.00910531/step, 21.7478 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41401500 1909.7990 10472.2669 6806.2059 81.0040 -67499.8582 -688.2709 0.0000 0.0000 21867.2682 -27051.5852 309.0174 -48918.8534 -26869.3685 309.3501 -276.2321 -248.4809 311470.0433 -11.6723 -12.0124 PRESSURE: 41402000 -349.223 -57.6862 185.675 -57.6862 -227.875 19.9078 185.675 19.9078 67.6617 GPRESSURE: 41402000 -416.312 -11.2106 -4.45533 -25.5846 -192.056 57.7832 -33.0275 201.717 192.571 PRESSAVG: 41402000 3.01858 27.5692 -18.1212 27.5692 35.1592 41.3704 -18.1212 41.3704 9.74301 GPRESSAVG: 41402000 1.14171 29.9419 -17.8454 30.421 36.1257 41.5878 -18.0502 41.0921 10.2134 TIMING: 41402000 CPU: 2116.32, 0.00904965/step Wall: 2116.32, 0.00904965/step, 21.6136 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41402000 1925.4797 10420.9991 6822.6203 73.0818 -67360.7949 -859.8521 0.0000 0.0000 21738.4371 -27240.0289 307.1968 -48978.4661 -27079.9978 311.1288 -169.8120 -138.5989 312436.2472 15.9736 15.8269 LDB: ============= START OF LOAD BALANCING ============== 2119.17 LDB: ============== END OF LOAD BALANCING =============== 2119.17 LDB: =============== DONE WITH MIGRATION ================ 2119.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2119.53 LDB: Largest compute 2506 load 0.037208 is 12.4% of average load 0.300581 LDB: Average compute 0.011321 is 3.8% of average load 0.300581 LDB: TIME 2119.54 LOAD: AVG 0.300581 MAX 0.318758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2119.54 LOAD: AVG 0.300581 MAX 0.318758 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2119.54 LOAD: AVG 0.300581 MAX 0.318397 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2119.54 LDB: =============== DONE WITH MIGRATION ================ 2119.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41402500 92.9426 -133.455 -120.805 -133.455 -135.565 -48.2022 -120.805 -48.2022 581.588 GPRESSURE: 41402500 221.053 -18.9898 -33.5087 -393.578 -84.3052 -228.169 -267.885 7.21992 506.158 PRESSAVG: 41402500 -39.9623 9.64718 -89.8872 9.64718 53.1802 22.3788 -89.8872 22.3788 20.7943 GPRESSAVG: 41402500 -38.2414 9.4952 -88.2885 7.56827 51.8447 23.067 -87.9714 22.1084 18.9848 TIMING: 41402500 CPU: 2120.83, 0.0090227/step Wall: 2120.83, 0.00902269/step, 21.5479 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41402500 1855.1903 10547.1644 6800.6239 79.5259 -67895.6914 -468.7696 0.0000 0.0000 21777.8508 -27304.1058 307.7538 -49081.9565 -27137.6087 310.3577 179.6551 214.3022 311925.7947 11.3374 10.8627 PRESSURE: 41403000 -262.433 230.07 -618.312 230.07 -743.496 -239.442 -618.312 -239.442 -263.254 GPRESSURE: 41403000 -169.609 106.72 -350.31 283.131 -744.992 -420.236 -579.195 -305.572 -312.805 PRESSAVG: 41403000 63.1447 -5.15737 -58.3923 -5.15737 1.1658 34.2442 -58.3923 34.2442 -22.4348 GPRESSAVG: 41403000 60.0868 -4.75802 -58.3889 -4.77193 4.32523 32.8883 -58.772 33.2173 -21.9584 TIMING: 41403000 CPU: 2125.35, 0.00903618/step Wall: 2125.35, 0.00903618/step, 21.5789 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41403000 1907.7277 10394.9080 6862.3502 86.0668 -67604.8954 -816.8118 0.0000 0.0000 21809.1821 -27361.4725 308.1966 -49170.6545 -27195.8768 309.5145 -423.0609 -409.1355 310602.0614 13.9586 14.1512 PRESSURE: 41403500 173.421 220.708 -121.839 220.708 -322.715 242.102 -121.839 242.102 -622.063 GPRESSURE: 41403500 143.891 391.25 -177.369 143.246 -348.616 215.365 25.6647 376.614 -545.235 PRESSAVG: 41403500 21.1749 36.6614 -30.3679 36.6614 21.9711 30.4412 -30.3679 30.4412 -7.71663 GPRESSAVG: 41403500 18.0715 35.8949 -30.2164 39.4781 20.5438 34.6564 -31.8019 28.5621 -5.37402 TIMING: 41403500 CPU: 2129.85, 0.00901542/step Wall: 2129.85, 0.00901542/step, 21.5281 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41403500 1906.2947 10390.1279 6862.6944 77.4291 -67796.8999 -676.9845 0.0000 0.0000 21976.8563 -27260.4821 310.5661 -49237.3384 -27093.3401 310.0384 -257.1188 -249.9866 310513.2572 11.8098 11.0804 LDB: ============= START OF LOAD BALANCING ============== 2133.61 LDB: ============== END OF LOAD BALANCING =============== 2133.61 LDB: =============== DONE WITH MIGRATION ================ 2133.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2133.97 LDB: Largest compute 2492 load 0.037211 is 12.3% of average load 0.302194 LDB: Average compute 0.011356 is 3.8% of average load 0.302194 LDB: TIME 2133.98 LOAD: AVG 0.302194 MAX 0.328464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2133.98 LOAD: AVG 0.302194 MAX 0.328464 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2133.98 LOAD: AVG 0.302194 MAX 0.320239 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2133.98 LDB: =============== DONE WITH MIGRATION ================ 2133.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 41404000 21.6105 -186.872 -95.8569 -186.872 411.636 113.376 -95.8569 113.376 -541.609 GPRESSURE: 41404000 40.2643 -182.749 -143.753 -117.104 514.623 238.627 -126.875 220.514 -603.5 PRESSAVG: 41404000 24.5593 43.1106 -38.2065 43.1106 -10.2234 30.0141 -38.2065 30.0141 -19.9743 GPRESSAVG: 41404000 23.1767 45.9762 -39.2164 41.0983 -9.93651 31.1414 -36.6079 29.837 -21.5305 TIMING: 41404000 CPU: 2134.39, 0.00907638/step Wall: 2134.39, 0.00907638/step, 21.6724 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41404000 1926.3925 10383.7019 6889.8122 96.1224 -67674.6876 -625.0084 0.0000 0.0000 21855.0676 -27148.5995 308.8450 -49003.6671 -26969.4337 310.3837 -36.1210 -16.2043 311172.8315 -1.8795 -2.7634 PRESSURE: 41404500 -102.5 31.7659 448.325 31.7659 -225.45 -35.7057 448.325 -35.7057 402.226 GPRESSURE: 41404500 -12.5713 -166.02 322.938 49.4512 -120.519 -57.0756 509.926 -143.127 289.35 PRESSAVG: 41404500 12.9328 30.7091 -37.7482 30.7091 -26.7301 6.28588 -37.7482 6.28588 11.6029 GPRESSAVG: 41404500 13.9236 29.6719 -37.5739 29.9285 -26.5438 5.6478 -39.6087 8.40327 12.7865 TIMING: 41404500 CPU: 2138.92, 0.00906684/step Wall: 2138.92, 0.00906684/step, 21.6483 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41404500 1889.4393 10259.0444 6804.6681 73.2089 -67507.4185 -589.8588 0.0000 0.0000 21981.6701 -27089.2465 310.6341 -49070.9165 -26902.3187 310.4136 24.7588 52.0866 312555.8495 -0.7315 0.0554 WRITING COORDINATES TO DCD FILE AT STEP 41405000 WRITING COORDINATES TO RESTART FILE AT STEP 41405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41405000 702.615 -192.337 -103.318 -192.337 298.141 421.5 -103.318 421.5 195.577 GPRESSURE: 41405000 643.501 -143.637 -10.7744 -107.993 288.776 711.251 -50.7199 406.728 231.563 PRESSAVG: 41405000 -0.915504 7.72986 -2.60704 7.72986 1.58461 -13.2925 -2.60704 -13.2925 24.9412 GPRESSAVG: 41405000 -0.295515 8.76981 -1.42664 7.97036 0.822847 -13.196 -3.64971 -12.3211 24.7894 TIMING: 41405000 CPU: 2143.48, 0.00911619/step Wall: 2143.48, 0.00911619/step, 21.7649 hours remaining, 3653.804688 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: 41405000 1772.3096 10215.1834 6881.8016 89.4927 -67687.5321 -492.9496 0.0000 0.0000 22065.4980 -27156.1964 311.8187 -49221.6944 -26985.5825 310.8882 398.7775 387.9468 311256.5318 8.5368 8.4389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41405000 LDB: ============= START OF LOAD BALANCING ============== 2148.18 LDB: ============== END OF LOAD BALANCING =============== 2148.18 LDB: =============== DONE WITH MIGRATION ================ 2148.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2148.54 LDB: Largest compute 2580 load 0.038133 is 12.6% of average load 0.302794 LDB: Average compute 0.011382 is 3.8% of average load 0.302794 LDB: TIME 2148.55 LOAD: AVG 0.302794 MAX 0.328825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2148.55 LOAD: AVG 0.302794 MAX 0.328825 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2148.55 LOAD: AVG 0.302794 MAX 0.320724 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2148.56 LDB: =============== DONE WITH MIGRATION ================ 2148.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41405500 -357.672 -17.6928 144.487 -17.6928 -852.857 -240.739 144.487 -240.739 125.553 GPRESSURE: 41405500 -104.496 320.553 91.6811 -215.405 -876.572 -92.9821 164.116 -63.7828 -13.0439 PRESSAVG: 41405500 -37.381 -26.8167 -74.2955 -26.8167 -16.0901 -0.397411 -74.2955 -0.397411 -4.7698 GPRESSAVG: 41405500 -38.3931 -26.0012 -75.9215 -26.0107 -15.3409 1.12878 -76.9794 -2.11427 -5.85846 TIMING: 41405500 CPU: 2148.06, 0.00914826/step Wall: 2148.06, 0.00914826/step, 21.8402 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41405500 1895.0482 10336.8417 6866.1909 71.4539 -67338.5381 -855.0370 0.0000 0.0000 21965.9884 -27058.0519 310.4125 -49024.0404 -26889.0457 310.9747 -361.6586 -331.3706 309698.0367 -19.4136 -19.8641 PRESSURE: 41406000 -274.482 117.396 -20.1382 117.396 539.817 154.838 -20.1382 154.838 -84.4189 GPRESSURE: 41406000 -264.781 230.667 -159.782 59.1343 394.321 160.975 -50.9253 338.479 38.7856 PRESSAVG: 41406000 -15.9206 -2.76152 -43.9205 -2.76152 -76.4825 50.7405 -43.9205 50.7405 -1.38342 GPRESSAVG: 41406000 -15.0973 -1.01174 -44.3858 -3.41139 -77.8315 49.0174 -42.1667 50.687 -0.743364 TIMING: 41406000 CPU: 2152.59, 0.00906846/step Wall: 2152.59, 0.00906846/step, 21.6484 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41406000 1851.3663 10305.4864 6851.1909 78.3640 -67711.0751 -679.2135 0.0000 0.0000 21858.5552 -27445.3259 308.8943 -49303.8810 -27269.1825 309.1575 60.3052 56.1084 310617.0096 -31.2622 -31.2241 PRESSURE: 41406500 447.961 47.1158 404.119 47.1158 428.023 -79.5193 404.119 -79.5193 -0.921766 GPRESSURE: 41406500 492.146 128.556 429.716 -245.974 511.886 -51.1377 84.6803 -55.1268 -129.475 PRESSAVG: 41406500 22.7617 -11.3082 -51.2646 -11.3082 -82.1646 -16.95 -51.2646 -16.95 -16.2208 GPRESSAVG: 41406500 22.1601 -10.8178 -51.6369 -12.0218 -80.4726 -16.5528 -53.0683 -16.9199 -15.3983 TIMING: 41406500 CPU: 2157.13, 0.00908064/step Wall: 2157.13, 0.00908064/step, 21.6763 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41406500 1851.2846 10194.4436 6787.9259 92.5657 -67934.8902 -751.7115 0.0000 0.0000 21936.5147 -27823.8674 309.9960 -49760.3821 -27654.4332 307.0257 291.6874 291.5189 309228.0405 -25.2079 -24.5703 LDB: ============= START OF LOAD BALANCING ============== 2162.72 LDB: ============== END OF LOAD BALANCING =============== 2162.72 LDB: =============== DONE WITH MIGRATION ================ 2162.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2163.09 LDB: Largest compute 280 load 0.041381 is 13.6% of average load 0.303299 LDB: Average compute 0.011417 is 3.8% of average load 0.303299 LDB: TIME 2163.09 LOAD: AVG 0.303299 MAX 0.32963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2163.09 LOAD: AVG 0.303299 MAX 0.32963 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2163.1 LOAD: AVG 0.303299 MAX 0.321386 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2163.1 LDB: =============== DONE WITH MIGRATION ================ 2163.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41407000 -527.786 319.777 -38.7196 319.777 279.508 -28.4336 -38.7196 -28.4336 -222.876 GPRESSURE: 41407000 -422.47 255.568 0.605306 114.691 256.358 64.0857 -66.3289 -147.721 -308.227 PRESSAVG: 41407000 18.138 15.7387 39.5519 15.7387 10.5492 35.5368 39.5519 35.5368 -6.08309 GPRESSAVG: 41407000 16.8973 14.0104 40.0667 14.9818 8.69012 37.5657 38.8837 34.5338 -4.91466 TIMING: 41407000 CPU: 2161.7, 0.00913494/step Wall: 2161.7, 0.00913494/step, 21.8046 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41407000 1857.2517 10152.5415 6890.4824 84.8466 -67771.5150 -705.0980 0.0000 0.0000 21996.7472 -27494.7438 310.8471 -49491.4909 -27316.8177 308.0811 -157.0514 -158.1130 309339.6943 7.5347 6.8909 PRESSURE: 41407500 324.837 0.197984 -225.63 0.197984 -490.199 -157.423 -225.63 -157.423 144.792 GPRESSURE: 41407500 315.394 62.911 -296.522 -91.186 -449.088 -116.902 -216.882 -42.8968 126.773 PRESSAVG: 41407500 12.7178 12.8127 -30.3695 12.8127 6.29833 -27.5773 -30.3695 -27.5773 -25.1922 GPRESSAVG: 41407500 13.8451 11.9898 -32.3929 13.4592 4.90879 -29.7936 -30.4041 -26.4769 -25.4505 TIMING: 41407500 CPU: 2166.23, 0.00905416/step Wall: 2166.23, 0.00905416/step, 21.6105 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41407500 1898.2485 10310.3640 6831.4296 74.8807 -67577.3537 -686.7903 0.0000 0.0000 22053.9883 -27095.2330 311.6560 -49149.2212 -26921.4911 309.8194 -6.8568 -2.3072 311450.7604 -2.0587 -2.2322 PRESSURE: 41408000 -292.076 109.09 127.856 109.09 -321.932 -170.458 127.856 -170.458 -49.5976 GPRESSURE: 41408000 -382.112 234.05 202.489 284.425 -215.208 -151.831 153.159 -110.671 -56.7795 PRESSAVG: 41408000 25.9475 -34.4797 -7.82007 -34.4797 5.10689 -22.9873 -7.82007 -22.9873 10.7314 GPRESSAVG: 41408000 26.3224 -32.0785 -7.07867 -35.6287 5.41821 -21.9653 -9.14305 -23.6346 11.5192 TIMING: 41408000 CPU: 2170.73, 0.00900226/step Wall: 2170.73, 0.00900226/step, 21.4854 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41408000 1897.0324 10338.4659 6848.2110 84.5960 -67606.0985 -770.4614 0.0000 0.0000 21858.2216 -27350.0329 308.8896 -49208.2545 -27176.6789 310.1988 -221.2019 -218.0333 310468.8024 13.9286 14.4199 PRESSURE: 41408500 -366.195 -42.5013 480.502 -42.5013 253.138 -270.141 480.502 -270.141 497.694 GPRESSURE: 41408500 -299.902 238.635 289.844 -184.47 247.84 -288.588 350.011 -150.991 488.755 PRESSAVG: 41408500 -80.4682 -6.15129 8.37859 -6.15129 100.066 53.3748 8.37859 53.3748 10.1935 GPRESSAVG: 41408500 -79.8389 -8.05277 9.28175 -3.33629 101.941 51.7651 10.7491 53.3711 10.0398 TIMING: 41408500 CPU: 2175.27, 0.00907923/step Wall: 2175.27, 0.00907923/step, 21.6678 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41408500 1877.2379 10361.0955 6822.5552 82.8094 -67559.2903 -721.7549 0.0000 0.0000 21919.5574 -27217.7897 309.7563 -49137.3472 -27040.5953 310.1998 128.2125 145.5641 311348.3058 9.9303 10.7141 LDB: ============= START OF LOAD BALANCING ============== 2177.22 LDB: ============== END OF LOAD BALANCING =============== 2177.22 LDB: =============== DONE WITH MIGRATION ================ 2177.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2177.58 LDB: Largest compute 2580 load 0.037723 is 12.5% of average load 0.302386 LDB: Average compute 0.011343 is 3.8% of average load 0.302386 LDB: TIME 2177.58 LOAD: AVG 0.302386 MAX 0.323845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2177.58 LOAD: AVG 0.302386 MAX 0.323845 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2177.58 LOAD: AVG 0.302386 MAX 0.320476 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2177.59 LDB: =============== DONE WITH MIGRATION ================ 2177.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 41409000 -456.962 568.519 49.5215 568.519 -191.268 70.9692 49.5215 70.9692 10.9071 GPRESSURE: 41409000 -381.358 426.094 95.5341 514.576 -218.508 64.9266 52.7338 -24.3733 56.5475 PRESSAVG: 41409000 -48.179 97.2134 5.84342 97.2134 21.8906 10.8275 5.84342 10.8275 -12.2436 GPRESSAVG: 41409000 -47.7059 96.8838 6.72429 96.4101 20.8306 10.8534 6.19656 9.69917 -13.8682 TIMING: 41409000 CPU: 2179.81, 0.00907773/step Wall: 2179.81, 0.00907773/step, 21.663 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41409000 1877.4387 10290.1067 6848.7233 82.1467 -67540.2146 -580.2828 0.0000 0.0000 21898.5018 -27123.5802 309.4588 -49022.0820 -26943.2384 310.5755 -212.4411 -181.1062 312505.9401 -12.8440 -13.5812 PRESSURE: 41409500 67.6527 71.1986 47.7139 71.1986 792.735 -305.82 47.7139 -305.82 598.776 GPRESSURE: 41409500 83.7538 -21.5604 3.71526 86.5558 680.812 -258.197 -3.91718 -200.634 696.897 PRESSAVG: 41409500 41.8253 -50.8785 42.7935 -50.8785 24.1595 -28.9876 42.7935 -28.9876 20.7738 GPRESSAVG: 41409500 42.2692 -49.0757 41.2117 -50.8894 22.8517 -29.3543 43.8727 -29.3131 20.8944 TIMING: 41409500 CPU: 2184.28, 0.00894488/step Wall: 2184.28, 0.00894488/step, 21.3447 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41409500 1867.1875 10549.7310 6843.3820 91.6515 -67673.8075 -592.6529 0.0000 0.0000 21960.6091 -26953.8992 310.3365 -48914.5084 -26793.8364 311.0545 486.3879 487.1543 310827.1844 28.9195 28.6718 WRITING COORDINATES TO DCD FILE AT STEP 41410000 WRITING COORDINATES TO RESTART FILE AT STEP 41410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41410000 98.8367 -4.21128 -180.861 -4.21128 -212.407 -100.748 -180.861 -100.748 599.416 GPRESSURE: 41410000 260.451 -53.0118 -185.45 -78.746 -82.8248 -262.883 92.0147 -110.495 425.267 PRESSAVG: 41410000 34.56 -21.1522 -17.643 -21.1522 19.6985 3.52247 -17.643 3.52247 -35.202 GPRESSAVG: 41410000 35.023 -20.9572 -15.9556 -23.1361 20.9636 3.08928 -18.2667 2.77012 -35.289 TIMING: 41410000 CPU: 2188.8, 0.00905241/step Wall: 2188.8, 0.00905241/step, 21.6001 hours remaining, 3653.804688 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: 41410000 1870.6525 10314.7595 6830.4759 73.4593 -67721.3041 -526.5488 0.0000 0.0000 22136.4585 -27022.0474 312.8215 -49158.5058 -26848.9043 311.1577 161.9484 200.9644 311257.9645 6.3522 6.8992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41410000 LDB: ============= START OF LOAD BALANCING ============== 2191.67 LDB: ============== END OF LOAD BALANCING =============== 2191.67 LDB: =============== DONE WITH MIGRATION ================ 2191.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2192.03 LDB: Largest compute 101 load 0.037636 is 12.5% of average load 0.302154 LDB: Average compute 0.011351 is 3.8% of average load 0.302154 LDB: TIME 2192.03 LOAD: AVG 0.302154 MAX 0.32444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2192.03 LOAD: AVG 0.302154 MAX 0.32444 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2192.04 LOAD: AVG 0.302154 MAX 0.320135 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2192.04 LDB: =============== DONE WITH MIGRATION ================ 2192.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41410500 -576.589 -30.36 218.42 -30.36 -40.1846 -528.906 218.42 -528.906 -174.325 GPRESSURE: 41410500 -552.46 -61.4752 180.062 -105.012 59.065 -454.516 64.8761 -582.145 -217.956 PRESSAVG: 41410500 23.2435 -21.6912 46.6268 -21.6912 -73.1546 -34.3957 46.6268 -34.3957 -24.6708 GPRESSAVG: 41410500 24.7414 -22.5203 46.4956 -22.9773 -72.2686 -33.2691 49.1376 -34.7635 -25.0127 TIMING: 41410500 CPU: 2193.33, 0.00905823/step Wall: 2193.33, 0.00905823/step, 21.6127 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41410500 1888.7601 10505.9844 6876.3553 80.4609 -67596.2818 -791.6874 0.0000 0.0000 22019.5832 -27016.8252 311.1698 -49036.4084 -26849.7505 309.9926 -263.6994 -237.1169 311396.4483 -24.8606 -24.1799 PRESSURE: 41411000 368.197 510.618 30.5022 510.618 -89.7363 -179.47 30.5022 -179.47 402.523 GPRESSURE: 41411000 369.862 330.426 -116.909 512.886 -82.8916 -45.4565 225.043 -274.555 443.436 PRESSAVG: 41411000 -9.57586 -41.4453 -11.6285 -41.4453 -29.237 -42.2492 -11.6285 -42.2492 -1.32167 GPRESSAVG: 41411000 -9.37608 -43.4795 -12.2618 -41.2149 -27.6555 -40.6715 -9.9128 -43.072 -0.328583 TIMING: 41411000 CPU: 2197.83, 0.00898847/step Wall: 2197.83, 0.00898846/step, 21.445 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41411000 1856.4064 10413.9552 6922.5074 83.7745 -67571.1217 -681.5507 0.0000 0.0000 22010.8938 -26965.1351 311.0471 -48976.0289 -26787.4471 311.5615 226.9946 243.4687 310355.1723 -13.3782 -12.4534 PRESSURE: 41411500 252.123 236.181 109.254 236.181 379.25 -187.925 109.254 -187.925 -383.12 GPRESSURE: 41411500 283.147 236.868 19.8884 543.001 370.653 -113.834 -41.6935 -163.039 -280.156 PRESSAVG: 41411500 -40.3091 -29.556 5.94675 -29.556 22.1329 37.6783 5.94675 37.6783 -12.1984 GPRESSAVG: 41411500 -40.9356 -29.4427 4.93867 -30.1062 20.992 37.9762 7.11261 37.54 -11.866 TIMING: 41411500 CPU: 2202.31, 0.00895624/step Wall: 2202.31, 0.00895624/step, 21.3668 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41411500 1825.3366 10247.3837 6869.0450 73.1334 -67814.9952 -472.2196 0.0000 0.0000 21935.0501 -27337.2659 309.9753 -49272.3160 -27169.3424 310.6757 82.7510 124.5480 310942.0569 -10.1249 -10.6032 LDB: ============= START OF LOAD BALANCING ============== 2206.06 LDB: ============== END OF LOAD BALANCING =============== 2206.06 LDB: =============== DONE WITH MIGRATION ================ 2206.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2206.43 LDB: Largest compute 2547 load 0.037252 is 12.3% of average load 0.301987 LDB: Average compute 0.011337 is 3.8% of average load 0.301987 LDB: TIME 2206.43 LOAD: AVG 0.301987 MAX 0.331838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2206.43 LOAD: AVG 0.301987 MAX 0.331838 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2206.44 LOAD: AVG 0.301987 MAX 0.31984 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2206.44 LDB: =============== DONE WITH MIGRATION ================ 2206.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 41412000 -209.032 -120.827 -106.259 -120.827 -255.461 -238.489 -106.259 -238.489 -299.156 GPRESSURE: 41412000 -72.0255 -1.22828 -268.077 -217.189 -288.387 -160.776 57.3808 -195.633 -379.312 PRESSAVG: 41412000 37.3016 -50.2938 25.1004 -50.2938 -24.3487 13.1548 25.1004 13.1548 -7.69074 GPRESSAVG: 41412000 38.2656 -49.8954 24.8583 -51.1046 -25.2736 14.1456 25.795 11.8596 -6.46468 TIMING: 41412000 CPU: 2206.85, 0.00909544/step Wall: 2206.85, 0.00909544/step, 21.6977 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41412000 1938.8603 10270.8272 6818.1674 80.7845 -67860.2141 -658.5128 0.0000 0.0000 22034.6420 -27375.4453 311.3827 -49410.0874 -27198.8046 309.4343 -254.5497 -246.5750 310107.9842 1.7541 2.1758 PRESSURE: 41412500 256.963 90.4861 -414.214 90.4861 -413.43 -185.416 -414.214 -185.416 103.272 GPRESSURE: 41412500 248.947 -120.33 -504.352 76.4604 -192.101 -265.625 -345.23 -263.416 -14.4145 PRESSAVG: 41412500 30.0086 -32.5944 55.479 -32.5944 -19.3893 3.51347 55.479 3.51347 26.4618 GPRESSAVG: 41412500 31.2461 -33.104 55.5993 -32.0819 -18.9151 2.70979 53.2659 3.40753 25.7191 TIMING: 41412500 CPU: 2211.35, 0.00899906/step Wall: 2211.35, 0.00899905/step, 21.4665 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41412500 1854.5582 10342.7556 6840.2486 84.5476 -68157.2385 -530.1386 0.0000 0.0000 21922.8012 -27642.4661 309.8022 -49565.2672 -27476.6223 308.7076 -17.7318 14.1437 309819.0885 12.3603 12.6834 PRESSURE: 41413000 -267.521 -59.5605 103.497 -59.5605 -94.6796 74.9067 103.497 74.9067 -303.735 GPRESSURE: 41413000 -286.727 -198.952 128.016 73.5845 -97.4622 -36.494 15.1083 31.2005 -285.492 PRESSAVG: 41413000 5.62148 -1.08044 -35.0926 -1.08044 -30.9688 8.91581 -35.0926 8.91581 8.05052 GPRESSAVG: 41413000 4.29707 -0.391488 -32.8517 0.558014 -31.7953 9.86927 -36.0992 7.93478 8.88875 TIMING: 41413000 CPU: 2215.88, 0.00905657/step Wall: 2215.88, 0.00905658/step, 21.6025 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41413000 1893.7640 10282.1733 6826.5919 90.5513 -67453.9609 -803.6332 0.0000 0.0000 21993.1528 -27171.3608 310.7963 -49164.5136 -26999.4595 309.2945 -221.9786 -223.2271 311204.4259 -5.7656 -6.2032 LDB: ============= START OF LOAD BALANCING ============== 2220.53 LDB: ============== END OF LOAD BALANCING =============== 2220.53 LDB: =============== DONE WITH MIGRATION ================ 2220.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2220.89 LDB: Largest compute 2521 load 0.038461 is 12.7% of average load 0.301885 LDB: Average compute 0.011391 is 3.8% of average load 0.301885 LDB: TIME 2220.9 LOAD: AVG 0.301885 MAX 0.324177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2220.9 LOAD: AVG 0.301885 MAX 0.324177 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2220.9 LOAD: AVG 0.301885 MAX 0.319597 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2220.9 LDB: =============== DONE WITH MIGRATION ================ 2220.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41413500 90.9147 -200.002 -368.933 -200.002 -511.998 -228.303 -368.933 -228.303 58.911 GPRESSURE: 41413500 111.697 -76.9692 -485.296 -21.7665 -427.504 -178.055 -371.983 -269.446 38.1149 PRESSAVG: 41413500 30.101 -22.9173 -25.1775 -22.9173 0.686623 10.3856 -25.1775 10.3856 16.2585 GPRESSAVG: 41413500 31.3877 -24.5388 -24.2754 -21.2111 -0.898347 10.72 -26.6489 10.2287 14.1869 TIMING: 41413500 CPU: 2220.41, 0.00904835/step Wall: 2220.41, 0.00904835/step, 21.5816 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41413500 1873.3529 10421.4725 6852.2685 85.6589 -67289.5883 -927.0473 0.0000 0.0000 22095.6237 -26888.2590 312.2444 -48983.8827 -26719.8328 311.5585 -120.7242 -92.5637 310933.6175 15.6820 14.8921 PRESSURE: 41414000 149.371 -29.6058 92.9824 -29.6058 -227.143 -91.5079 92.9824 -91.5079 1057.93 GPRESSURE: 41414000 144.198 -126.513 75.4551 2.38824 -223.762 -90.1115 154.231 -184.628 1083.44 PRESSAVG: 41414000 7.74919 23.0315 26.1264 23.0315 15.1529 46.4114 26.1264 46.4114 -2.24337 GPRESSAVG: 41414000 7.50162 24.2526 26.9048 23.5458 14.7614 46.055 27.6923 47.4858 -1.71058 TIMING: 41414000 CPU: 2224.93, 0.00905665/step Wall: 2224.93, 0.00905665/step, 21.6001 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41414000 1856.2217 10403.5879 6846.6191 84.1238 -67710.1479 -533.2644 0.0000 0.0000 21953.0161 -27099.8437 310.2292 -49052.8598 -26928.5243 312.2401 326.7188 334.6239 311161.2887 6.8862 6.8508 PRESSURE: 41414500 16.0746 297.828 -288.262 297.828 -199.341 93.1321 -288.262 93.1321 750.19 GPRESSURE: 41414500 15.8491 325.163 -169.272 421.106 -122.341 64.8954 -447.168 163.499 677.578 PRESSAVG: 41414500 17.6037 92.842 -43.3873 92.842 36.4019 -1.28904 -43.3873 -1.28904 -13.6329 GPRESSAVG: 41414500 16.7941 94.158 -42.6668 91.6555 35.5723 -1.09964 -43.4903 -0.684971 -13.1012 TIMING: 41414500 CPU: 2229.44, 0.00901089/step Wall: 2229.44, 0.00901089/step, 21.4897 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41414500 1794.9665 10321.7741 6857.1629 69.8056 -67611.3068 -813.9308 0.0000 0.0000 21789.5450 -27591.9835 307.9191 -49381.5285 -27416.0009 309.9021 188.9745 190.3622 310962.8849 13.4576 13.0884 LDB: ============= START OF LOAD BALANCING ============== 2234.99 LDB: ============== END OF LOAD BALANCING =============== 2234.99 LDB: =============== DONE WITH MIGRATION ================ 2234.99 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2235.36 LDB: Largest compute 2520 load 0.036848 is 12.2% of average load 0.302544 LDB: Average compute 0.011401 is 3.8% of average load 0.302544 LDB: TIME 2235.36 LOAD: AVG 0.302544 MAX 0.338827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2235.36 LOAD: AVG 0.302544 MAX 0.338827 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2235.37 LOAD: AVG 0.302544 MAX 0.320684 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2235.37 LDB: =============== DONE WITH MIGRATION ================ 2235.37 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41415000 WRITING COORDINATES TO RESTART FILE AT STEP 41415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41415000 -117.96 334.687 167.021 334.687 -340.017 -262.108 167.021 -262.108 -624.227 GPRESSURE: 41415000 -215.036 220.431 329.158 414.447 -355.368 -261.046 163.03 -259.674 -380.129 PRESSAVG: 41415000 -16.2262 86.2797 -10.826 86.2797 -0.695942 -8.65513 -10.826 -8.65513 6.35101 GPRESSAVG: 41415000 -15.3234 85.6083 -10.5416 87.3006 0.968222 -9.13547 -12.1599 -10.4832 5.22799 TIMING: 41415000 CPU: 2233.98, 0.00907715/step Wall: 2233.98, 0.00907715/step, 21.6465 hours remaining, 3653.804688 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: 41415000 1908.7607 10178.1526 6968.1765 80.0530 -67685.9105 -758.8760 0.0000 0.0000 21687.2360 -27622.4076 306.4733 -49309.6436 -27453.2888 307.5953 -360.7348 -316.8442 310345.6411 -3.5237 -3.0424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41415000 PRESSURE: 41415500 126.07 -76.3478 -125.303 -76.3478 491.16 -734.212 -125.303 -734.212 -246.822 GPRESSURE: 41415500 24.6896 -34.2467 -51.5713 -53.9584 464.438 -668.738 -83.1169 -481.98 -100.681 PRESSAVG: 41415500 -52.7128 27.5503 44.7763 27.5503 -25.8651 18.0976 44.7763 18.0976 -15.4233 GPRESSAVG: 41415500 -49.7299 26.6308 45.001 27.3223 -25.649 18.249 44.4575 20.8354 -16.7649 TIMING: 41415500 CPU: 2238.52, 0.00908582/step Wall: 2238.52, 0.00908583/step, 21.6659 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41415500 1867.6453 10351.2953 6861.6978 83.4685 -67971.5494 -602.0713 0.0000 0.0000 21849.6913 -27559.8225 308.7690 -49409.5138 -27393.4514 309.0754 123.4690 129.4823 310190.7641 -31.3337 -30.7146 PRESSURE: 41416000 -495.838 306.901 -183.804 306.901 76.8256 21.7194 -183.804 21.7194 -22.8315 GPRESSURE: 41416000 -287.692 176.126 -93.5235 221.961 -31.0369 52.6345 -104.54 47.2805 -101.943 PRESSAVG: 41416000 -17.8547 21.5334 22.2387 21.5334 11.7675 54.7926 22.2387 54.7926 19.6817 GPRESSAVG: 41416000 -18.3388 23.4051 21.947 19.0179 11.7057 56.4642 23.0671 52.8006 18.7727 TIMING: 41416000 CPU: 2243.07, 0.00909223/step Wall: 2243.07, 0.00909223/step, 21.6799 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41416000 1852.2891 10310.3512 6858.9294 84.2571 -67864.3892 -778.6255 0.0000 0.0000 21904.8287 -27632.3592 309.5482 -49537.1879 -27459.3001 309.2823 -147.2814 -140.2241 310583.8846 4.5315 4.0466 PRESSURE: 41416500 323.289 -139.952 -238.542 -139.952 -347.382 -8.22423 -238.542 -8.22423 -427.968 GPRESSURE: 41416500 269.001 -218.452 -2.53409 34.6604 -147.876 203.616 -206.44 -22.2794 -529.611 PRESSAVG: 41416500 10.0794 -13.662 34.3035 -13.662 -2.89177 35.6279 34.3035 35.6279 14.148 GPRESSAVG: 41416500 9.05602 -15.6755 33.7311 -13.0475 -3.24649 37.7631 33.3911 35.5132 14.3718 TIMING: 41416500 CPU: 2247.58, 0.00903293/step Wall: 2247.58, 0.00903293/step, 21.5373 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41416500 1845.2787 10383.7008 6801.0083 77.0280 -67765.6135 -784.0239 0.0000 0.0000 22000.0019 -27442.6196 310.8931 -49442.6215 -27262.6323 310.0331 -150.6869 -136.1619 310916.5637 7.1119 6.7271 LDB: ============= START OF LOAD BALANCING ============== 2249.53 LDB: ============== END OF LOAD BALANCING =============== 2249.53 LDB: =============== DONE WITH MIGRATION ================ 2249.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2249.89 LDB: Largest compute 2492 load 0.036919 is 12.2% of average load 0.301547 LDB: Average compute 0.011372 is 3.8% of average load 0.301547 LDB: TIME 2249.89 LOAD: AVG 0.301547 MAX 0.332395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2249.9 LOAD: AVG 0.301547 MAX 0.332395 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2249.9 LOAD: AVG 0.301547 MAX 0.319236 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2249.9 LDB: =============== DONE WITH MIGRATION ================ 2249.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41417000 147.8 85.6746 -18.2168 85.6746 9.14082 0.280632 -18.2168 0.280632 436.505 GPRESSURE: 41417000 184.874 30.2647 79.1051 205.305 81.8816 -64.0927 -103.494 49.3777 407.003 PRESSAVG: 41417000 69.3003 -55.1429 39.4427 -55.1429 -36.8205 -29.8158 39.4427 -29.8158 9.64979 GPRESSAVG: 41417000 68.8798 -56.6783 39.4734 -55.0259 -38.0757 -28.6877 41.338 -30.446 10.124 TIMING: 41417000 CPU: 2252.11, 0.00905256/step Wall: 2252.11, 0.00905256/step, 21.5828 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41417000 1874.8450 10284.8690 6865.6921 90.8325 -68044.2537 -560.6923 0.0000 0.0000 22083.6166 -27405.0907 312.0747 -49488.7073 -27220.3659 310.0203 197.8154 224.5861 309565.8859 14.0432 13.6427 PRESSURE: 41417500 -707.159 -16.3111 -4.31884 -16.3111 -651.834 -177.109 -4.31884 -177.109 -64.5831 GPRESSURE: 41417500 -687.942 67.8558 55.3845 182.792 -674.157 -202.912 18.0407 -99.6645 37.2414 PRESSAVG: 41417500 92.4357 21.2877 -30.2649 21.2877 -39.5011 16.1209 -30.2649 16.1209 -5.0757 GPRESSAVG: 41417500 92.8415 21.6355 -31.9073 20.6897 -40.672 15.8032 -28.952 15.5597 -4.79638 TIMING: 41417500 CPU: 2256.61, 0.00900612/step Wall: 2256.61, 0.00900612/step, 21.4708 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41417500 1922.7754 10350.2481 6887.1328 88.8010 -67866.7382 -670.3973 0.0000 0.0000 21942.2824 -27345.8958 310.0775 -49288.1782 -27167.9093 309.4568 -474.5253 -441.6192 311041.3151 15.9530 15.7910 PRESSURE: 41418000 -122.789 -317.913 -182.19 -317.913 -228.926 233.643 -182.19 233.643 72.4551 GPRESSURE: 41418000 -76.0985 -240.585 -88.2397 -162.53 -111.135 192.45 -370.902 156.691 -40.6069 PRESSAVG: 41418000 12.1907 -60.0711 98.1534 -60.0711 -23.877 27.3969 98.1534 27.3969 14.2452 GPRESSAVG: 41418000 10.4237 -60.0918 98.5922 -60.8821 -23.3846 25.8837 96.9251 29.3882 15.5456 TIMING: 41418000 CPU: 2261.12, 0.00901263/step Wall: 2261.12, 0.00901262/step, 21.4851 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41418000 1909.8666 10440.0544 6847.6410 76.8305 -67603.7677 -707.0961 0.0000 0.0000 21863.2303 -27173.2410 308.9603 -49036.4713 -27005.9045 310.5645 -93.0867 -75.9468 310970.4945 0.8530 0.8616 LDB: ============= START OF LOAD BALANCING ============== 2263.97 LDB: ============== END OF LOAD BALANCING =============== 2263.97 LDB: =============== DONE WITH MIGRATION ================ 2263.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2264.33 LDB: Largest compute 2598 load 0.038016 is 12.6% of average load 0.301420 LDB: Average compute 0.011371 is 3.8% of average load 0.301420 LDB: TIME 2264.34 LOAD: AVG 0.30142 MAX 0.330811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2264.34 LOAD: AVG 0.30142 MAX 0.330811 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2264.34 LOAD: AVG 0.30142 MAX 0.319362 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2264.34 LDB: =============== DONE WITH MIGRATION ================ 2264.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 41418500 -46.3096 149.807 123.66 149.807 -256.994 -80.9945 123.66 -80.9945 -108.303 GPRESSURE: 41418500 93.4521 136.445 212.121 126.282 -340.112 18.7902 -20.4892 -75.5649 -117.048 PRESSAVG: 41418500 73.966 -44.3673 0.853581 -44.3673 -19.3932 12.2604 0.853581 12.2604 0.714955 GPRESSAVG: 41418500 76.1465 -45.5521 0.732694 -44.7403 -23.4631 12.633 1.27987 12.5333 1.88773 TIMING: 41418500 CPU: 2265.62, 0.00900285/step Wall: 2265.62, 0.00900285/step, 21.4605 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41418500 1869.9470 10283.4033 6866.7367 84.6676 -67828.2858 -566.0532 0.0000 0.0000 21980.7237 -27308.8607 310.6207 -49289.5844 -27129.3497 310.9953 -137.2021 -121.2359 311242.6749 18.4293 18.1904 PRESSURE: 41419000 912.38 -48.8477 -7.8107 -48.8477 -99.6211 -15.323 -7.8107 -15.323 327.537 GPRESSURE: 41419000 927.694 -233.936 -120.525 -83.2561 -36.5051 31.8695 -47.0958 6.18628 318.047 PRESSAVG: 41419000 46.3383 -42.0327 -15.9151 -42.0327 -37.9164 17.0992 -15.9151 17.0992 -0.477583 GPRESSAVG: 41419000 44.8803 -41.8709 -14.9917 -43.9503 -36.8868 14.6088 -15.775 15.1552 1.23675 TIMING: 41419000 CPU: 2270.13, 0.00902532/step Wall: 2270.13, 0.00902532/step, 21.5128 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41419000 1871.4655 10257.8047 6875.1063 79.0104 -67979.8007 -461.6586 0.0000 0.0000 22094.9898 -27263.0826 312.2355 -49358.0723 -27095.0082 309.8617 380.0987 403.0785 310339.6871 2.6481 3.0767 PRESSURE: 41419500 -132.153 257.485 -128.904 257.485 -225 118.226 -128.904 118.226 156.982 GPRESSURE: 41419500 -145.825 273.38 -111.513 298.929 -95.1611 32.6484 -104.51 164.891 116.3 PRESSAVG: 41419500 27.2349 -11.2253 17.7125 -11.2253 -30.7807 69.0246 17.7125 69.0246 -13.3121 GPRESSAVG: 41419500 28.6988 -9.67952 19.1268 -12.4477 -29.8596 70.0677 16.397 69.5218 -13.3338 TIMING: 41419500 CPU: 2274.62, 0.0089662/step Wall: 2274.62, 0.0089662/step, 21.3707 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41419500 1890.7695 10304.7778 6890.3754 78.3564 -67804.1325 -540.4272 0.0000 0.0000 21869.0196 -27311.2610 309.0422 -49180.2806 -27143.3298 309.8773 -66.7238 -41.5621 311588.7015 -5.6193 -4.8315 LDB: ============= START OF LOAD BALANCING ============== 2278.36 LDB: ============== END OF LOAD BALANCING =============== 2278.36 LDB: =============== DONE WITH MIGRATION ================ 2278.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2278.73 LDB: Largest compute 2506 load 0.037730 is 12.4% of average load 0.303837 LDB: Average compute 0.011363 is 3.7% of average load 0.303837 LDB: TIME 2278.73 LOAD: AVG 0.303837 MAX 0.330119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2278.74 LOAD: AVG 0.303837 MAX 0.330119 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2278.74 LOAD: AVG 0.303837 MAX 0.322048 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2278.74 LDB: =============== DONE WITH MIGRATION ================ 2278.74 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41420000 WRITING COORDINATES TO RESTART FILE AT STEP 41420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41420000 -1145.42 194.201 -412.255 194.201 99.0678 20.1409 -412.255 20.1409 218.412 GPRESSURE: 41420000 -821.945 117.034 -277.466 172.874 -39.0547 -28.0351 -207.802 126.386 157.173 PRESSAVG: 41420000 5.67687 -7.99109 19.2852 -7.99109 -7.86576 1.17434 19.2852 1.17434 -1.92659 GPRESSAVG: 41420000 4.90432 -7.8937 18.889 -7.61017 -7.53213 1.02225 19.8792 2.33722 -2.37056 TIMING: 41420000 CPU: 2279.15, 0.00906667/step Wall: 2279.15, 0.00906667/step, 21.6089 hours remaining, 3653.804688 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: 41420000 1865.3797 10314.3030 6873.8294 94.0554 -67921.4032 -637.4106 0.0000 0.0000 22097.6739 -27313.5724 312.2734 -49411.2463 -27134.8927 309.9662 -275.9796 -234.6087 310642.3854 -1.3718 -1.6661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41420000 PRESSURE: 41420500 -52.8433 -326.642 70.3737 -326.642 -188.893 -4.68637 70.3737 -4.68637 -856.749 GPRESSURE: 41420500 -82.394 -243.361 95.2225 -203.146 -152.603 4.47154 97.119 138.526 -836.145 PRESSAVG: 41420500 -110.357 -29.4311 -59.4879 -29.4311 58.3445 -0.407307 -59.4879 -0.407307 -22.9235 GPRESSAVG: 41420500 -111.188 -28.4872 -61.0692 -25.9231 60.0927 1.14559 -61.39 -0.0833176 -24.8746 TIMING: 41420500 CPU: 2283.67, 0.00904826/step Wall: 2283.67, 0.00904826/step, 21.5638 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41420500 1903.0567 10352.7818 6878.2122 83.5952 -67823.2757 -506.4307 0.0000 0.0000 21891.6527 -27220.4078 309.3620 -49112.0606 -27050.5944 310.5106 -366.1618 -357.0473 312692.4434 -24.9786 -25.3234 PRESSURE: 41421000 16.1875 82.9139 356.654 82.9139 273.533 -172.297 356.654 -172.297 247.38 GPRESSURE: 41421000 78.1107 199.901 294.768 -5.82419 320.3 -205.449 329.932 -356.179 180.576 PRESSAVG: 41421000 -136.089 -62.983 4.28873 -62.983 111.91 -47.5205 4.28873 -47.5205 -46.8925 GPRESSAVG: 41421000 -136.231 -61.5793 4.21507 -65.4695 112.758 -46.6155 4.09177 -48.0325 -47.0701 TIMING: 41421000 CPU: 2288.18, 0.00901413/step Wall: 2288.18, 0.00901413/step, 21.4812 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41421000 1833.8679 10390.4044 6855.6964 81.5204 -67854.7893 -680.5773 0.0000 0.0000 21928.8832 -27444.9943 309.8881 -49373.8775 -27280.8991 309.8058 179.0335 192.9955 310712.5358 -23.6908 -23.5146 LDB: ============= START OF LOAD BALANCING ============== 2292.81 LDB: ============== END OF LOAD BALANCING =============== 2292.81 LDB: =============== DONE WITH MIGRATION ================ 2292.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2293.17 LDB: Largest compute 2492 load 0.036823 is 12.2% of average load 0.302810 LDB: Average compute 0.011389 is 3.8% of average load 0.302810 LDB: TIME 2293.17 LOAD: AVG 0.30281 MAX 0.328575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2293.18 LOAD: AVG 0.30281 MAX 0.328575 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2293.18 LOAD: AVG 0.30281 MAX 0.320677 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2293.18 LDB: =============== DONE WITH MIGRATION ================ 2293.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41421500 -409.386 -98.1883 -49.8794 -98.1883 -56.1258 240.509 -49.8794 240.509 -104.512 GPRESSURE: 41421500 -427.84 -194.45 -14.7839 -138.59 20.5021 317.144 -193.847 200.537 -109.227 PRESSAVG: 41421500 -36.1156 -41.947 34.5591 -41.947 35.6206 23.0796 34.5591 23.0796 24.6906 GPRESSAVG: 41421500 -34.7994 -42.9875 32.226 -42.7591 36.0415 21.717 33.6856 23.0263 22.6715 TIMING: 41421500 CPU: 2292.68, 0.00898999/step Wall: 2292.68, 0.00898999/step, 21.4224 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41421500 1822.4522 10347.2166 6912.3472 94.2867 -67668.9552 -800.8419 0.0000 0.0000 21713.2490 -27580.2455 306.8409 -49293.4945 -27407.7939 308.4871 -190.0080 -172.1881 310311.1405 8.0652 7.9712 PRESSURE: 41422000 -502.67 -22.125 41.9208 -22.125 -111.755 -209.484 41.9208 -209.484 49.4452 GPRESSURE: 41422000 -273.68 -123.388 178.372 -46.3544 -135.013 -242.389 162.211 19.2692 -39.9728 PRESSAVG: 41422000 -86.5902 -45.7347 -15.3514 -45.7347 60.4102 -39.7747 -15.3514 -39.7747 -21.3044 GPRESSAVG: 41422000 -86.4454 -46.7328 -14.9541 -46.1885 61.1739 -40.9073 -13.8338 -38.8279 -21.6377 TIMING: 41422000 CPU: 2297.18, 0.0090018/step Wall: 2297.18, 0.0090018/step, 21.4493 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41422000 1840.2215 10360.2020 6802.9884 89.7131 -67953.9386 -638.8536 0.0000 0.0000 21839.2029 -27660.4642 308.6208 -49499.6671 -27482.1461 308.0099 -188.3267 -149.5550 311090.7814 -15.8281 -15.6364 PRESSURE: 41422500 205.933 170.345 -214.855 170.345 492.731 -317.554 -214.855 -317.554 -304.64 GPRESSURE: 41422500 273.786 44.9436 -313.036 -72.5521 273.051 -512.237 -365.952 -11.6621 -72.877 PRESSAVG: 41422500 -75.0318 4.89146 -99.6521 4.89146 76.6267 -1.31355 -99.6521 -1.31355 -46.0519 GPRESSAVG: 41422500 -75.9657 4.54488 -99.7785 7.72758 74.6281 -2.54555 -101.887 -1.27815 -44.389 TIMING: 41422500 CPU: 2301.67, 0.00898114/step Wall: 2301.67, 0.00898114/step, 21.3988 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41422500 1855.3736 10294.9975 6847.2920 90.9273 -67660.9979 -517.6627 0.0000 0.0000 21827.0032 -27263.0670 308.4484 -49090.0701 -27098.1232 308.5468 131.3415 157.9869 311636.8451 -14.8190 -15.2422 LDB: ============= START OF LOAD BALANCING ============== 2307.21 LDB: ============== END OF LOAD BALANCING =============== 2307.21 LDB: =============== DONE WITH MIGRATION ================ 2307.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2307.57 LDB: Largest compute 2598 load 0.037622 is 12.5% of average load 0.301449 LDB: Average compute 0.011337 is 3.8% of average load 0.301449 LDB: TIME 2307.58 LOAD: AVG 0.301449 MAX 0.329229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2307.58 LOAD: AVG 0.301449 MAX 0.329229 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2307.58 LOAD: AVG 0.301449 MAX 0.319155 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2307.58 LDB: =============== DONE WITH MIGRATION ================ 2307.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41423000 -31.2979 -68.8651 -52.6848 -68.8651 -34.9766 235.915 -52.6848 235.915 -525.414 GPRESSURE: 41423000 -20.5809 19.4032 -179.284 10.5352 -128.629 177.662 -84.5014 215.081 -394.457 PRESSAVG: 41423000 -13.9215 -90.8551 -35.3672 -90.8551 53.3889 39.8477 -35.3672 39.8477 21.8834 GPRESSAVG: 41423000 -14.9671 -89.5174 -34.2841 -93.1344 53.1727 40.1122 -37.9741 40.0534 21.0529 TIMING: 41423000 CPU: 2306.18, 0.00903187/step Wall: 2306.18, 0.00903187/step, 21.5184 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41423000 1873.1359 10348.8770 6919.3929 81.1678 -67469.8403 -844.2578 0.0000 0.0000 21918.3086 -27173.2159 309.7387 -49091.5244 -26996.8681 309.3690 -197.2294 -181.2222 311560.3303 20.4503 19.7528 PRESSURE: 41423500 244.368 189.74 188.301 189.74 -149.161 305.454 188.301 305.454 213.292 GPRESSURE: 41423500 248.58 287.613 334.018 98.7886 44.9026 377.857 216.98 126.287 96.4721 PRESSAVG: 41423500 -48.4307 -43.3958 5.0482 -43.3958 26.8777 55.8027 5.0482 55.8027 -14.9182 GPRESSAVG: 41423500 -48.6458 -43.85 4.25578 -41.8008 28.1465 56.7355 9.00117 57.7519 -16.1778 TIMING: 41423500 CPU: 2310.7, 0.00903926/step Wall: 2310.7, 0.00903925/step, 21.5348 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41423500 1775.0886 10193.4526 6854.0423 80.3826 -67731.9034 -589.7627 0.0000 0.0000 22176.3036 -27242.3963 313.3845 -49418.6999 -27080.2101 309.2243 102.8328 129.9850 311404.7503 -12.1571 -12.2257 PRESSURE: 41424000 -155.959 -265.987 -273.084 -265.987 -242.553 223.581 -273.084 223.581 403.809 GPRESSURE: 41424000 -47.2077 -97.8458 -287.486 -323.319 -252.885 201.578 -206.761 78.0455 428.256 PRESSAVG: 41424000 23.1718 -136.024 20.9638 -136.024 -30.4931 111.045 20.9638 111.045 -12.4411 GPRESSAVG: 41424000 23.5698 -134.729 21.5757 -137.569 -29.7062 110.421 17.9259 109.069 -11.2345 TIMING: 41424000 CPU: 2315.21, 0.00901929/step Wall: 2315.21, 0.00901929/step, 21.4859 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41424000 1843.6838 10304.9152 6882.3952 63.4038 -67151.4062 -848.7566 0.0000 0.0000 21996.5685 -26909.1963 310.8446 -48905.7648 -26739.2179 310.4160 1.7656 42.7210 312105.6881 -6.5875 -5.7903 PRESSURE: 41424500 363.244 106.543 133.459 106.543 31.296 -4.99523 133.459 -4.99523 -269.846 GPRESSURE: 41424500 376.825 339.836 26.186 -217.317 49.6473 30.1655 112.036 -177.702 -159.936 PRESSAVG: 41424500 27.0384 -30.7895 40.529 -30.7895 9.92287 11.1708 40.529 11.1708 31.2842 GPRESSAVG: 41424500 28.7245 -31.2974 39.9188 -29.8484 8.56717 12.9573 42.7691 10.1832 32.0031 TIMING: 41424500 CPU: 2319.73, 0.00903327/step Wall: 2319.73, 0.00903327/step, 21.518 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41424500 1877.9501 10292.1304 6904.7199 74.7987 -67354.9356 -726.9833 0.0000 0.0000 21933.1501 -26999.1698 309.9484 -48932.3199 -26838.3639 310.8744 41.5646 88.8454 311455.7039 22.7485 23.0982 LDB: ============= START OF LOAD BALANCING ============== 2321.67 LDB: ============== END OF LOAD BALANCING =============== 2321.67 LDB: =============== DONE WITH MIGRATION ================ 2321.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2322.04 LDB: Largest compute 280 load 0.040492 is 13.4% of average load 0.302167 LDB: Average compute 0.011353 is 3.8% of average load 0.302167 LDB: TIME 2322.04 LOAD: AVG 0.302167 MAX 0.329186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2322.04 LOAD: AVG 0.302167 MAX 0.329186 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2322.04 LOAD: AVG 0.302167 MAX 0.319607 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2322.05 LDB: =============== DONE WITH MIGRATION ================ 2322.05 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41425000 WRITING COORDINATES TO RESTART FILE AT STEP 41425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41425000 -338.897 -325.471 -23.4543 -325.471 -437.061 30.0414 -23.4543 30.0414 -710.176 GPRESSURE: 41425000 -438.056 -403.346 -39.9513 -324.849 -376.4 -84.6715 -102.413 -327.196 -618.445 PRESSAVG: 41425000 1.71663 -4.0479 10.7631 -4.0479 4.10261 -42.1506 10.7631 -42.1506 -25.6931 GPRESSAVG: 41425000 2.22818 -4.62614 11.0367 -6.04919 2.59683 -41.9583 12.1757 -42.3517 -25.4713 TIMING: 41425000 CPU: 2324.26, 0.00906141/step Wall: 2324.26, 0.00906142/step, 21.5838 hours remaining, 3653.804688 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: 41425000 1891.8051 10223.6337 6904.5842 83.4865 -67558.8282 -709.8233 0.0000 0.0000 22012.9727 -27152.1693 311.0764 -49165.1420 -26987.7549 310.9832 -495.3782 -477.6335 310514.4721 -6.6246 -6.8821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41425000 PRESSURE: 41425500 -212.644 72.3016 239.326 72.3016 -222.829 32.5591 239.326 32.5591 93.4517 GPRESSURE: 41425500 -86.1213 8.17142 172.198 78.2544 -277.764 280.978 296.246 -118.901 97.9028 PRESSAVG: 41425500 51.1044 -15.1583 9.77423 -15.1583 -78.0522 -104.139 9.77423 -104.139 -3.80507 GPRESSAVG: 41425500 51.3987 -15.0823 7.36564 -16.6759 -79.1636 -103.816 11.752 -104.543 -5.35852 TIMING: 41425500 CPU: 2328.78, 0.00903586/step Wall: 2328.78, 0.00903586/step, 21.5217 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41425500 1889.5322 10422.0053 6821.8794 92.5351 -67402.2739 -799.9182 0.0000 0.0000 21903.4038 -27072.8361 309.5281 -48976.2400 -26908.1621 310.8481 -114.0073 -88.6607 311548.0193 -10.2510 -11.0411 PRESSURE: 41426000 180.847 -141.033 -323.005 -141.033 -489.235 -26.3022 -323.005 -26.3022 -615.817 GPRESSURE: 41426000 86.3227 4.71792 -497.93 -115.65 -318.593 0.0860411 -295.187 -169.112 -545.916 PRESSAVG: 41426000 24.535 -16.7847 -1.79947 -16.7847 -52.2544 -40.7758 -1.79947 -40.7758 33.3273 GPRESSAVG: 41426000 25.4286 -18.0371 -1.47999 -16.572 -52.1638 -42.0534 -0.410193 -39.9225 33.3853 TIMING: 41426000 CPU: 2333.3, 0.00903996/step Wall: 2333.3, 0.00903996/step, 21.5302 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41426000 1922.3027 10279.9378 6932.7100 81.6784 -67524.8063 -710.8373 0.0000 0.0000 21967.4569 -27051.5578 310.4332 -49019.0147 -26872.1882 311.2438 -308.0684 -259.3956 312298.3732 1.8693 2.2167 LDB: ============= START OF LOAD BALANCING ============== 2336.15 LDB: ============== END OF LOAD BALANCING =============== 2336.15 LDB: =============== DONE WITH MIGRATION ================ 2336.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2336.52 LDB: Largest compute 2492 load 0.038100 is 12.7% of average load 0.300795 LDB: Average compute 0.011329 is 3.8% of average load 0.300795 LDB: TIME 2336.52 LOAD: AVG 0.300795 MAX 0.333851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2336.52 LOAD: AVG 0.300795 MAX 0.333851 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2336.52 LOAD: AVG 0.300795 MAX 0.31882 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2336.53 LDB: =============== DONE WITH MIGRATION ================ 2336.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 41426500 -494.641 -122.613 50.6943 -122.613 131.992 -122.899 50.6943 -122.899 9.31611 GPRESSURE: 41426500 -277.541 6.39385 152.55 -45.5524 -3.16526 -190.69 -94.1712 -100.814 38.8488 PRESSAVG: 41426500 57.9321 -36.9612 40.2806 -36.9612 -50.9148 6.71537 40.2806 6.71537 8.39325 GPRESSAVG: 41426500 59.4231 -35.9581 40.1481 -39.5469 -50.0733 7.32187 39.0835 6.46991 8.25937 TIMING: 41426500 CPU: 2337.84, 0.00908297/step Wall: 2337.84, 0.00908297/step, 21.6313 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41426500 1909.4146 10341.6161 6874.3171 69.1402 -67840.4764 -663.0643 0.0000 0.0000 22050.4701 -27258.5826 311.6063 -49309.0527 -27079.8396 310.7725 -117.7776 -80.6190 310116.3861 5.1369 5.8697 PRESSURE: 41427000 224.889 -264.914 -77.8524 -264.914 356.854 -269.768 -77.8524 -269.768 241.512 GPRESSURE: 41427000 324.255 -308.904 62.748 -241.496 183.242 -329.542 -217.747 -167.339 397.08 PRESSAVG: 41427000 4.99406 -29.0451 14.4567 -29.0451 48.3032 -37.3027 14.4567 -37.3027 16.9439 GPRESSAVG: 41427000 4.35896 -30.6543 14.1027 -28.9905 48.4052 -37.2871 12.0218 -36.1809 16.2873 TIMING: 41427000 CPU: 2342.37, 0.00905671/step Wall: 2342.37, 0.00905671/step, 21.5675 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41427000 1885.0590 10264.3471 6895.2167 75.0367 -68150.9529 -478.6914 0.0000 0.0000 21836.5525 -27673.4323 308.5833 -49509.9848 -27497.6828 309.2108 274.4183 301.5256 310900.4182 23.4137 23.0172 PRESSURE: 41427500 316.572 339.742 -416.965 339.742 506.662 -96.4235 -416.965 -96.4235 244.089 GPRESSURE: 41427500 312.386 328.768 -493.67 256.415 564.543 -31.9968 -475.888 -210.453 222.305 PRESSAVG: 41427500 -25.4638 -5.96504 -57.9465 -5.96504 4.0948 32.5266 -57.9465 32.5266 -1.46991 GPRESSAVG: 41427500 -27.0682 -4.17639 -58.4202 -8.20004 4.7429 31.2968 -54.6421 31.2623 -3.12891 TIMING: 41427500 CPU: 2346.86, 0.0089882/step Wall: 2346.86, 0.0089882/step, 21.4032 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41427500 1889.5853 10320.3350 6795.3002 87.5346 -67776.4035 -517.4392 0.0000 0.0000 21997.6591 -27203.4284 310.8600 -49201.0874 -27029.6781 309.3468 355.7741 366.4114 310180.6648 -7.6130 -8.4847 LDB: ============= START OF LOAD BALANCING ============== 2350.6 LDB: ============== END OF LOAD BALANCING =============== 2350.6 LDB: =============== DONE WITH MIGRATION ================ 2350.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2350.96 LDB: Largest compute 2962 load 0.037781 is 12.5% of average load 0.301314 LDB: Average compute 0.011354 is 3.8% of average load 0.301314 LDB: TIME 2350.97 LOAD: AVG 0.301314 MAX 0.32912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2350.97 LOAD: AVG 0.301314 MAX 0.32912 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2350.97 LOAD: AVG 0.301314 MAX 0.319029 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2350.97 LDB: =============== DONE WITH MIGRATION ================ 2350.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41428000 -83.2672 -8.96896 -229.779 -8.96896 -247.061 -84.693 -229.779 -84.693 -853.63 GPRESSURE: 41428000 -68.5165 -103.274 -221.226 -16.5014 -324.374 -285.647 -109.37 88.1461 -695.6 PRESSAVG: 41428000 22.2525 42.467 -14.3921 42.467 -9.29006 27.6734 -14.3921 27.6734 51.8968 GPRESSAVG: 41428000 23.0776 42.2138 -12.6238 45.3301 -8.7213 29.2403 -13.6626 28.3803 51.5466 TIMING: 41428000 CPU: 2351.38, 0.00902797/step Wall: 2351.38, 0.00902797/step, 21.4966 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41428000 1852.6841 10298.9115 6867.2475 84.4643 -67548.3879 -712.3928 0.0000 0.0000 21819.9742 -27337.4991 308.3491 -49157.4733 -27170.8045 310.2476 -394.6526 -362.8301 312056.1105 21.6197 21.9676 PRESSURE: 41428500 -269.985 -229.206 -187.91 -229.206 233.718 -6.9654 -187.91 -6.9654 -222.473 GPRESSURE: 41428500 -220.98 -179.322 -374.242 -286.768 233.105 159.428 -12.6396 305.874 -244.489 PRESSAVG: 41428500 -35.1599 90.8245 -24.1519 90.8245 68.5785 38.0234 -24.1519 38.0234 22.0433 GPRESSAVG: 41428500 -34.9426 90.263 -24.211 90.6279 68.3076 39.4211 -25.3874 37.5474 24.9752 TIMING: 41428500 CPU: 2355.9, 0.00904707/step Wall: 2355.9, 0.00904707/step, 21.5408 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41428500 1892.0867 10377.8204 6876.4182 72.4122 -67867.8072 -568.9536 0.0000 0.0000 22021.4382 -27196.5851 311.1961 -49218.0233 -27011.1057 311.3884 -86.2466 -77.4548 310704.4948 18.4873 19.4467 PRESSURE: 41429000 -24.9968 141.79 -166.796 141.79 -15.3479 -73.4798 -166.796 -73.4798 97.7399 GPRESSURE: 41429000 12.043 12.3696 -104.993 149.382 155.732 -11.4728 -34.1565 -256.971 27.3836 PRESSAVG: 41429000 12.0486 -23.9302 -33.8664 -23.9302 -22.0079 -21.4808 -33.8664 -21.4808 -11.7746 GPRESSAVG: 41429000 12.8189 -23.7123 -32.8027 -23.7217 -19.5539 -21.9685 -31.2844 -23.6704 -12.4175 TIMING: 41429000 CPU: 2360.44, 0.00908438/step Wall: 2360.44, 0.00908438/step, 21.6284 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41429000 1855.4826 10420.3146 6942.4885 74.1327 -67736.4785 -560.6695 0.0000 0.0000 21839.3093 -27165.4202 308.6223 -49004.7295 -26997.2930 310.6000 19.1317 65.0530 310713.4692 -7.2446 -6.3842 LDB: ============= START OF LOAD BALANCING ============== 2365.12 LDB: ============== END OF LOAD BALANCING =============== 2365.12 LDB: =============== DONE WITH MIGRATION ================ 2365.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2365.48 LDB: Largest compute 2492 load 0.037033 is 12.3% of average load 0.300855 LDB: Average compute 0.011344 is 3.8% of average load 0.300855 LDB: TIME 2365.49 LOAD: AVG 0.300855 MAX 0.321016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2365.49 LOAD: AVG 0.300855 MAX 0.321016 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2365.49 LOAD: AVG 0.300855 MAX 0.318558 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2365.49 LDB: =============== DONE WITH MIGRATION ================ 2365.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41429500 -218.137 -86.5334 43.9889 -86.5334 -963.852 -187.382 43.9889 -187.382 -669.819 GPRESSURE: 41429500 -267.196 -171.636 -73.3245 -126.76 -879.645 -220.113 165.598 -181.713 -640.778 PRESSAVG: 41429500 35.2828 -38.5134 -67.8677 -38.5134 -37.5298 31.4046 -67.8677 31.4046 2.16904 GPRESSAVG: 41429500 35.2188 -39.1115 -66.9852 -40.6713 -35.9685 32.1145 -66.8198 31.5728 1.98821 TIMING: 41429500 CPU: 2364.99, 0.00910472/step Wall: 2364.99, 0.00910472/step, 21.6756 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41429500 1833.1831 10331.8859 6896.0780 77.1831 -67557.2126 -888.1326 0.0000 0.0000 22160.0094 -27147.0056 313.1543 -49307.0151 -26964.0012 310.3192 -617.2695 -595.8731 312126.0888 -0.0260 0.4128 WRITING COORDINATES TO DCD FILE AT STEP 41430000 WRITING COORDINATES TO RESTART FILE AT STEP 41430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41430000 -155.088 -21.7508 373.08 -21.7508 -91.7095 297.075 373.08 297.075 281.524 GPRESSURE: 41430000 -223.63 -64.1548 313.131 13.4111 -130.252 236.319 129.839 339.114 378.042 PRESSAVG: 41430000 21.84 53.6334 -17.5815 53.6334 -62.4985 58.2002 -17.5815 58.2002 12.1102 GPRESSAVG: 41430000 22.096 53.9211 -19.0564 55.1777 -63.3561 57.36 -18.3416 57.6054 11.5251 TIMING: 41430000 CPU: 2369.49, 0.00900079/step Wall: 2369.49, 0.00900079/step, 21.4269 hours remaining, 3653.804688 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: 41430000 1837.0537 10221.6318 6884.2598 96.8348 -67643.1800 -727.1659 0.0000 0.0000 21938.9394 -27391.6264 310.0302 -49330.5658 -27224.1825 309.4331 11.5753 8.0532 310775.9844 -9.5161 -9.9117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41430000 PRESSURE: 41430500 584.421 316.371 -138.686 316.371 788.911 -112.899 -138.686 -112.899 122.186 GPRESSURE: 41430500 366.552 212.339 -65.5032 440.534 892.501 -68.349 -44.992 28.1907 350.247 PRESSAVG: 41430500 -30.3869 -7.69067 8.90056 -7.69067 -16.2282 98.4396 8.90056 98.4396 -9.87103 GPRESSAVG: 41430500 -30.203 -8.26015 9.81872 -7.43853 -14.4771 97.9144 10.1202 97.6319 -9.84435 TIMING: 41430500 CPU: 2374.01, 0.00902611/step Wall: 2374.01, 0.00902611/step, 21.4859 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41430500 1851.8367 10303.4791 6906.6496 99.0319 -67813.0213 -559.7374 0.0000 0.0000 22104.0814 -27107.6801 312.3639 -49211.7615 -26931.5349 310.4118 498.5059 536.4334 310253.2683 -18.8287 -18.1748 LDB: ============= START OF LOAD BALANCING ============== 2379.56 LDB: ============== END OF LOAD BALANCING =============== 2379.56 LDB: =============== DONE WITH MIGRATION ================ 2379.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2379.93 LDB: Largest compute 111 load 0.037169 is 12.3% of average load 0.301817 LDB: Average compute 0.011320 is 3.8% of average load 0.301817 LDB: TIME 2379.93 LOAD: AVG 0.301817 MAX 0.32183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2379.93 LOAD: AVG 0.301817 MAX 0.32183 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2379.93 LOAD: AVG 0.301817 MAX 0.319718 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2379.93 LDB: =============== DONE WITH MIGRATION ================ 2379.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41431000 358.524 135.061 -96.5101 135.061 607.549 -17.2111 -96.5101 -17.2111 16.322 GPRESSURE: 41431000 391.828 48.7595 -39.2883 38.3146 558.99 157.457 -112.516 -187.939 64.0982 PRESSAVG: 41431000 -29.2127 38.0108 20.4937 38.0108 -17.3397 47.0983 20.4937 47.0983 -30.0265 GPRESSAVG: 41431000 -29.1586 37.4702 19.368 38.4527 -17.5382 46.8879 20.3083 48.2432 -29.997 TIMING: 41431000 CPU: 2378.53, 0.00904639/step Wall: 2378.53, 0.00904639/step, 21.5329 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41431000 1890.5777 10471.0106 6848.9538 89.5779 -67762.1546 -385.5333 0.0000 0.0000 21962.5033 -26885.0646 310.3632 -48847.5679 -26710.2548 311.5919 327.4650 338.3055 311217.6667 -25.5263 -25.5646 PRESSURE: 41431500 280.444 -22.7724 4.99369 -22.7724 -237.199 -405.862 4.99369 -405.862 -147.966 GPRESSURE: 41431500 263.014 -180.707 65.5398 -183.221 -242.541 -319.095 14.6348 -500.708 -112.404 PRESSAVG: 41431500 10.1106 3.09108 -19.2058 3.09108 20.0469 48.6761 -19.2058 48.6761 -11.3301 GPRESSAVG: 41431500 10.7994 3.68219 -17.7128 5.29276 19.3951 48.6417 -17.9344 47.8306 -12.8069 TIMING: 41431500 CPU: 2383.05, 0.00904622/step Wall: 2383.05, 0.00904622/step, 21.5313 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41431500 1894.8413 10475.3817 6862.3722 86.8130 -68007.0246 -395.6613 0.0000 0.0000 21968.2511 -27115.0266 310.4444 -49083.2777 -26946.8485 311.6362 -34.9072 -30.6438 311295.8877 6.2758 5.7959 PRESSURE: 41432000 87.3971 121.32 -363.225 121.32 -349.483 526.834 -363.225 526.834 303.453 GPRESSURE: 41432000 174.867 -184.319 -552.52 106.675 -195.929 581.668 -318.285 453.577 117.539 PRESSAVG: 41432000 30.4669 54.0308 -37.6097 54.0308 20.0974 78.6328 -37.6097 78.6328 -17.7541 GPRESSAVG: 41432000 33.1127 53.4819 -36.6251 53.4087 18.6184 79.0617 -40.1189 77.3137 -17.804 TIMING: 41432000 CPU: 2387.59, 0.00906776/step Wall: 2387.59, 0.00906776/step, 21.5813 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41432000 1878.1621 10232.2914 6906.2664 83.2901 -67654.3317 -764.8311 0.0000 0.0000 21898.8173 -27420.3354 309.4632 -49319.1528 -27233.2131 310.3322 13.7889 32.1592 310429.1456 10.9367 11.3090 PRESSURE: 41432500 -427.32 -188.624 -181.598 -188.624 337.752 58.2529 -181.598 58.2529 -306.733 GPRESSURE: 41432500 -277.526 -308.545 -315.911 -128.03 157.74 85.6388 -197.115 -50.9567 -208.276 PRESSAVG: 41432500 42.7929 12.2944 3.87787 12.2944 -22.4529 -29.8577 3.87787 -29.8577 -9.16906 GPRESSAVG: 41432500 41.1759 13.3422 4.36142 15.7061 -22.5007 -29.0371 5.50516 -30.7468 -8.45691 TIMING: 41432500 CPU: 2392.13, 0.00909339/step Wall: 2392.13, 0.00909339/step, 21.641 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41432500 1861.3575 10336.7009 6915.4272 80.3349 -67578.8293 -586.7147 0.0000 0.0000 22078.3555 -26893.3680 312.0004 -48971.7235 -26717.6230 310.7883 -132.1003 -109.3541 310760.1162 3.7236 3.4061 LDB: ============= START OF LOAD BALANCING ============== 2394.08 LDB: ============== END OF LOAD BALANCING =============== 2394.08 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2394.09 LDB: ============= START OF LOAD BALANCING ============== 2394.45 LDB: Largest compute 280 load 0.037818 is 12.5% of average load 0.303566 LDB: Average compute 0.011368 is 3.7% of average load 0.303566 LDB: TIME 2394.45 LOAD: AVG 0.303566 MAX 0.325601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2394.45 LOAD: AVG 0.303566 MAX 0.325601 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2394.46 LOAD: AVG 0.303566 MAX 0.3204 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2394.46 LDB: =============== DONE WITH MIGRATION ================ 2394.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41433000 438.344 -420.39 -26.9403 -420.39 334.393 55.0019 -26.9403 55.0019 -73.9299 GPRESSURE: 41433000 482.865 -278.012 -148.524 -299.218 276.482 120.716 -20.2577 44.3721 -32.8921 PRESSAVG: 41433000 41.2961 39.7297 -128.889 39.7297 -15.1531 89.7103 -128.889 89.7103 0.382588 GPRESSAVG: 41433000 40.8429 39.9549 -127.513 37.8286 -14.5867 91.4847 -130.538 88.0748 0.694519 TIMING: 41433000 CPU: 2396.66, 0.00905349/step Wall: 2396.66, 0.00905349/step, 21.5448 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41433000 1859.1322 10344.0832 6902.4050 89.3662 -67548.4175 -732.3740 0.0000 0.0000 22106.6744 -26979.1306 312.4006 -49085.8049 -26812.8837 311.5821 232.9357 242.1515 309090.5524 8.8419 8.9836 PRESSURE: 41433500 131.872 71.8342 -99.396 71.8342 17.804 230.978 -99.396 230.978 -197.392 GPRESSURE: 41433500 245.475 144.317 -83.2047 8.81043 -52.3955 332.915 174.845 309.932 -199.694 PRESSAVG: 41433500 -37.0544 -34.4394 -20.6698 -34.4394 2.11298 79.1888 -20.6698 79.1888 8.71487 GPRESSAVG: 41433500 -37.2683 -36.1405 -19.2464 -32.7157 0.90158 79.2989 -18.707 78.3082 8.59061 TIMING: 41433500 CPU: 2401.17, 0.00902181/step Wall: 2401.17, 0.00902181/step, 21.4682 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41433500 1906.2206 10341.6846 6925.5943 95.5984 -67561.9233 -617.8986 0.0000 0.0000 21780.4513 -27130.2727 307.7906 -48910.7240 -26954.9190 311.6457 -15.9055 -2.2050 310865.4998 -8.7422 -9.2587 PRESSURE: 41434000 -31.041 -40.533 -261.681 -40.533 92.4758 382.228 -261.681 382.228 99.6217 GPRESSURE: 41434000 -3.14888 -171.499 -310.233 -196.326 201.753 302.532 -342.782 286.394 73.4691 PRESSAVG: 41434000 1.62197 33.307 -63.8453 33.307 -32.7997 77.1914 -63.8453 77.1914 -2.4207 GPRESSAVG: 41434000 3.02149 34.0009 -61.6512 32.7968 -31.8962 75.5439 -63.8127 78.8843 -2.82055 TIMING: 41434000 CPU: 2405.71, 0.00908199/step Wall: 2405.71, 0.00908199/step, 21.6101 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41434000 1871.8698 10372.3574 6920.8349 88.6583 -67528.8507 -643.3703 0.0000 0.0000 22022.8273 -26895.6733 311.2157 -48918.5006 -26720.1337 310.6392 53.6855 90.6910 311664.7690 -11.1995 -10.5651 LDB: ============= START OF LOAD BALANCING ============== 2408.56 LDB: ============== END OF LOAD BALANCING =============== 2408.56 LDB: =============== DONE WITH MIGRATION ================ 2408.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2408.93 LDB: Largest compute 280 load 0.038530 is 12.8% of average load 0.301154 LDB: Average compute 0.011342 is 3.8% of average load 0.301154 LDB: TIME 2408.93 LOAD: AVG 0.301154 MAX 0.326121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2408.93 LOAD: AVG 0.301154 MAX 0.326121 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2408.94 LOAD: AVG 0.301154 MAX 0.318947 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2408.94 LDB: =============== DONE WITH MIGRATION ================ 2408.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41434500 965.647 -321.431 -314.291 -321.431 31.0184 -323.206 -314.291 -323.206 26.345 GPRESSURE: 41434500 904.932 -181.262 -315.314 -263.608 25.4084 -297.595 -70.0563 -309.807 117.357 PRESSAVG: 41434500 21.2146 0.276824 29.4283 0.276824 -1.80377 -0.112783 29.4283 -0.112783 -49.0477 GPRESSAVG: 41434500 22.2183 1.95023 28.2238 2.72322 -2.83249 1.73015 30.2295 -0.991844 -46.0691 TIMING: 41434500 CPU: 2410.25, 0.00906987/step Wall: 2410.25, 0.00906987/step, 21.58 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41434500 1856.8722 10417.4536 6858.4890 90.1673 -67594.1960 -659.4278 0.0000 0.0000 22164.7040 -26865.9377 313.2206 -49030.6417 -26693.2187 312.2372 341.0035 349.2325 310790.9346 -9.8789 -8.8944 WRITING COORDINATES TO DCD FILE AT STEP 41435000 WRITING COORDINATES TO RESTART FILE AT STEP 41435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41435000 -95.5048 134.915 81.057 134.915 -183.89 244.693 81.057 244.693 -327.653 GPRESSURE: 41435000 -29.6659 226.505 158.662 108.729 -247.097 98.8094 237.878 379.677 -265.483 PRESSAVG: 41435000 8.06447 32.3199 73.6229 32.3199 -26.4694 7.73778 73.6229 7.73778 12.043 GPRESSAVG: 41435000 8.35076 33.0973 72.5656 31.7649 -26.8013 6.75448 73.6958 7.22621 11.5485 TIMING: 41435000 CPU: 2414.78, 0.00905728/step Wall: 2414.78, 0.00905728/step, 21.5488 hours remaining, 3653.804688 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: 41435000 1862.4088 10370.8168 6872.9263 78.9389 -67605.3476 -656.4428 0.0000 0.0000 22024.4365 -27052.2632 311.2384 -49076.6997 -26885.4758 310.9603 -202.3492 -180.7485 311120.6679 -2.1207 -2.3007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41435000 PRESSURE: 41435500 -261.193 212.59 278.608 212.59 362.068 30.7804 278.608 30.7804 -248.314 GPRESSURE: 41435500 -349.872 145.061 285.361 326.877 400.674 149.918 126.491 154.081 -104.06 PRESSAVG: 41435500 -34.5586 1.03513 -3.07742 1.03513 40.1707 71.9986 -3.07742 71.9986 7.11956 GPRESSAVG: 41435500 -36.8277 -0.664493 -1.41055 5.35378 40.6614 73.0489 -5.29734 71.2164 7.43615 TIMING: 41435500 CPU: 2419.28, 0.00900943/step Wall: 2419.28, 0.00900943/step, 21.4337 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41435500 1885.4205 10278.4019 6943.0414 84.3195 -67800.4691 -616.4948 0.0000 0.0000 22028.9760 -27196.8047 311.3026 -49225.7806 -27019.7092 312.1144 -49.1463 -17.7525 310995.6189 4.2439 3.7566 LDB: ============= START OF LOAD BALANCING ============== 2423.04 LDB: ============== END OF LOAD BALANCING =============== 2423.04 LDB: =============== DONE WITH MIGRATION ================ 2423.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2423.4 LDB: Largest compute 2597 load 0.036089 is 12.0% of average load 0.301491 LDB: Average compute 0.011316 is 3.8% of average load 0.301491 LDB: TIME 2423.4 LOAD: AVG 0.301491 MAX 0.326389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2423.41 LOAD: AVG 0.301491 MAX 0.326389 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2423.41 LOAD: AVG 0.301491 MAX 0.319273 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2423.41 LDB: =============== DONE WITH MIGRATION ================ 2423.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 41436000 559.664 -175.734 -141.082 -175.734 140.208 14.5962 -141.082 14.5962 312.902 GPRESSURE: 41436000 520.556 -107.921 -111.54 -216.001 187.407 69.494 -88.2863 -44.292 319.288 PRESSAVG: 41436000 -31.0362 71.1575 19.0233 71.1575 -18.8964 2.32362 19.0233 2.32362 -15.2328 GPRESSAVG: 41436000 -32.6878 71.8784 17.4087 69.1064 -19.205 1.16488 19.8584 2.08774 -16.0321 TIMING: 41436000 CPU: 2423.81, 0.00906671/step Wall: 2423.81, 0.00906671/step, 21.5687 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41436000 1807.8695 10248.8655 6927.7503 82.5824 -67523.8728 -645.4890 0.0000 0.0000 21966.1886 -27136.1056 310.4153 -49102.2942 -26963.5329 311.2095 337.5912 342.4170 309643.0084 -21.7218 -22.6416 PRESSURE: 41436500 678.052 362.421 -32.0988 362.421 495.189 81.4117 -32.0988 81.4117 1105.06 GPRESSURE: 41436500 661.671 301.748 -46.2763 265.837 534.548 249.791 64.1569 -76.4353 1199.11 PRESSAVG: 41436500 11.2785 -13.4376 40.7606 -13.4376 16.5993 34.927 40.7606 34.927 15.9037 GPRESSAVG: 41436500 9.34213 -14.6458 42.4096 -13.9948 15.4363 36.7492 43.0744 34.7148 16.1782 TIMING: 41436500 CPU: 2428.33, 0.00902945/step Wall: 2428.33, 0.00902945/step, 21.4788 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41436500 1808.3588 10307.7404 6935.9136 85.2987 -67777.8723 -462.6104 0.0000 0.0000 21865.3765 -27237.7947 308.9907 -49103.1712 -27066.4051 310.5445 759.4325 798.4448 310194.6009 14.5938 13.6522 PRESSURE: 41437000 328.551 -15.364 -239.177 -15.364 -156.72 411.928 -239.177 411.928 -87.6826 GPRESSURE: 41437000 257.219 78.5284 -41.2451 228.369 53.7988 590.553 -194.615 302.391 -112.496 PRESSAVG: 41437000 1.27155 43.1665 -19.3959 43.1665 -26.585 22.611 -19.3959 22.611 16.4468 GPRESSAVG: 41437000 0.412807 46.5934 -18.6894 43.6572 -27.8867 23.3215 -22.0252 22.0614 17.314 TIMING: 41437000 CPU: 2432.86, 0.00905606/step Wall: 2432.86, 0.00905606/step, 21.5408 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41437000 1854.3714 10402.9499 6934.7130 76.8354 -68013.2376 -304.1396 0.0000 0.0000 21944.4264 -27104.0812 310.1078 -49048.5075 -26938.9246 310.2820 28.0495 66.1741 311611.3773 -2.9555 -3.3866 LDB: ============= START OF LOAD BALANCING ============== 2437.52 LDB: ============== END OF LOAD BALANCING =============== 2437.52 LDB: =============== DONE WITH MIGRATION ================ 2437.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2437.89 LDB: Largest compute 130 load 0.037677 is 12.5% of average load 0.302041 LDB: Average compute 0.011343 is 3.8% of average load 0.302041 LDB: TIME 2437.89 LOAD: AVG 0.302041 MAX 0.327862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2437.89 LOAD: AVG 0.302041 MAX 0.327862 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2437.9 LOAD: AVG 0.302041 MAX 0.319901 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2437.9 LDB: =============== DONE WITH MIGRATION ================ 2437.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41437500 -236.792 -136.238 49.5042 -136.238 71.1288 -168.545 49.5042 -168.545 -120.823 GPRESSURE: 41437500 -349.088 -153.099 60.3013 -106.216 233.968 -36.5641 149.713 -225.838 -159.737 PRESSAVG: 41437500 27.0801 11.4988 49.9224 11.4988 -67.5627 27.907 49.9224 27.907 20.6221 GPRESSAVG: 41437500 27.2237 11.0763 52.2711 9.54656 -65.5793 28.3836 49.5544 28.1384 20.6536 TIMING: 41437500 CPU: 2437.41, 0.00909644/step Wall: 2437.41, 0.00909644/step, 21.6356 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41437500 1859.1593 10312.0921 6918.6122 83.5672 -67382.2243 -910.0300 0.0000 0.0000 21909.8874 -27208.9362 309.6197 -49118.8237 -27045.5758 310.7395 -95.4955 -91.6192 311763.0350 -6.6201 -5.9007 PRESSURE: 41438000 -500.751 482.224 -294.315 482.224 -125.405 82.1754 -294.315 82.1754 -1040.8 GPRESSURE: 41438000 -461.022 186.558 -385.43 466.53 2.3769 145.829 -209.07 -37.2221 -1154.59 PRESSAVG: 41438000 -17.5184 78.2116 78.1394 78.2116 -10.4354 -18.6642 78.1394 -18.6642 -11.3821 GPRESSAVG: 41438000 -16.5204 78.0825 75.3052 77.933 -9.01271 -19.4012 77.592 -20.4753 -13.0376 TIMING: 41438000 CPU: 2441.92, 0.00902109/step Wall: 2441.92, 0.00902109/step, 21.4552 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41438000 1889.4553 10337.0570 6886.5146 84.0694 -67435.5387 -671.2135 0.0000 0.0000 21952.3932 -26957.2627 310.2204 -48909.6559 -26783.2053 310.2047 -555.6510 -537.7460 312608.8931 -13.1120 -12.8569 PRESSURE: 41438500 -587.03 -409.144 264.932 -409.144 -2.34195 -207.66 264.932 -207.66 342.082 GPRESSURE: 41438500 -568.716 -225.255 333.979 -348.771 42.7361 -75.3716 58.1782 -142.558 283.812 PRESSAVG: 41438500 -19.8564 -13.7474 -34.7318 -13.7474 57.7629 40.9977 -34.7318 40.9977 6.10728 GPRESSAVG: 41438500 -21.3137 -13.5121 -33.9102 -14.9849 60.3594 41.5961 -36.0478 40.5572 6.77556 TIMING: 41438500 CPU: 2446.44, 0.00904359/step Wall: 2446.44, 0.00904359/step, 21.5074 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41438500 1866.7904 10385.2831 6870.8854 91.4036 -67678.0119 -708.3075 0.0000 0.0000 22100.8282 -27071.1288 312.3180 -49171.9570 -26896.5680 311.4040 -82.4300 -80.7224 310926.4053 14.6713 15.2738 LDB: ============= START OF LOAD BALANCING ============== 2451.97 LDB: ============== END OF LOAD BALANCING =============== 2451.97 LDB: =============== DONE WITH MIGRATION ================ 2451.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2452.34 LDB: Largest compute 280 load 0.038611 is 12.8% of average load 0.300510 LDB: Average compute 0.011323 is 3.8% of average load 0.300510 LDB: TIME 2452.34 LOAD: AVG 0.30051 MAX 0.326542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2452.34 LOAD: AVG 0.30051 MAX 0.326542 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2452.35 LOAD: AVG 0.30051 MAX 0.317686 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2452.35 LDB: =============== DONE WITH MIGRATION ================ 2452.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 41439000 -144.712 -132.304 207.418 -132.304 938.812 -237.521 207.418 -237.521 286.399 GPRESSURE: 41439000 46.9982 -125.066 233.194 8.38011 885.834 -158.417 215.115 -302.959 210.048 PRESSAVG: 41439000 9.49291 6.52516 43.5773 6.52516 -43.8664 46.5677 43.5773 46.5677 0.955443 GPRESSAVG: 41439000 10.9929 8.11193 43.569 5.64905 -44.2412 46.4633 45.1732 47.8295 -0.768626 TIMING: 41439000 CPU: 2450.95, 0.00901724/step Wall: 2450.95, 0.00901723/step, 21.4435 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41439000 1873.4704 10328.6810 6892.6838 84.2948 -67400.0435 -726.4254 0.0000 0.0000 22156.1733 -26791.1656 313.1001 -48947.3389 -26632.0273 312.2377 360.1664 380.9601 312409.7516 -11.1394 -11.3390 PRESSURE: 41439500 478.755 168.529 -10.0216 168.529 -146.192 223.328 -10.0216 223.328 -406.709 GPRESSURE: 41439500 384.79 179.579 93.0044 236.698 -116.75 82.9367 -60.5928 -82.2141 -263.931 PRESSAVG: 41439500 -15.1667 41.687 0.377271 41.687 -8.66311 -19.2255 0.377271 -19.2255 2.41905 GPRESSAVG: 41439500 -16.3028 41.1195 1.35633 41.2735 -8.37714 -20.7075 -0.24588 -21.4783 2.98763 TIMING: 41439500 CPU: 2455.44, 0.00899164/step Wall: 2455.44, 0.00899164/step, 21.3814 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41439500 1860.2609 10412.4300 6874.1952 85.9352 -67277.2034 -928.8931 0.0000 0.0000 22114.0111 -26859.2640 312.5043 -48973.2752 -26679.7144 312.2263 -24.7152 1.3697 311146.0418 -7.1369 -7.2308 WRITING COORDINATES TO DCD FILE AT STEP 41440000 WRITING COORDINATES TO RESTART FILE AT STEP 41440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41440000 -22.5671 182.742 352.351 182.742 113.562 -25.0018 352.351 -25.0018 -131.824 GPRESSURE: 41440000 108.99 260.812 233.349 97.812 82.6475 -48.4918 86.9403 -86.2591 -137.078 PRESSAVG: 41440000 10.7194 -40.7147 -40.355 -40.7147 41.9485 -36.552 -40.355 -36.552 2.64236 GPRESSAVG: 41440000 6.93369 -41.5584 -40.8591 -43.4006 41.7863 -36.2696 -38.8472 -35.7134 2.62902 TIMING: 41440000 CPU: 2460, 0.00912197/step Wall: 2460, 0.00912197/step, 21.69 hours remaining, 3653.804688 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: 41440000 1855.1926 10281.1992 6918.2388 90.8003 -67615.6347 -725.8295 0.0000 0.0000 22174.0739 -27021.9593 313.3530 -49196.0332 -26844.2133 312.3928 -13.6098 18.1865 312087.3102 18.4368 17.1163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41440000 PRESSURE: 41440500 374.122 -122.959 -86.4772 -122.959 75.391 -189.48 -86.4772 -189.48 -348.588 GPRESSURE: 41440500 418.919 -258.86 -15.9146 -159.361 21.4278 -266.108 -126.525 -208.192 -252.007 PRESSAVG: 41440500 6.35992 -72.6348 -56.6462 -72.6348 19.5954 2.55336 -56.6462 2.55336 -15.0071 GPRESSAVG: 41440500 5.73959 -70.3451 -54.0833 -72.0698 20.344 2.32238 -57.0966 2.42019 -15.6526 TIMING: 41440500 CPU: 2464.5, 0.00899241/step Wall: 2464.5, 0.00899241/step, 21.3807 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41440500 1878.3788 10365.7135 6854.4800 90.2506 -67679.2120 -616.1870 0.0000 0.0000 22174.9810 -26931.5951 313.3659 -49106.5761 -26756.1345 312.4048 33.6416 62.7797 310228.8122 3.6494 3.4770 LDB: ============= START OF LOAD BALANCING ============== 2466.45 LDB: ============== END OF LOAD BALANCING =============== 2466.45 LDB: =============== DONE WITH MIGRATION ================ 2466.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2466.81 LDB: Largest compute 2597 load 0.038786 is 12.8% of average load 0.302668 LDB: Average compute 0.011393 is 3.8% of average load 0.302668 LDB: TIME 2466.81 LOAD: AVG 0.302668 MAX 0.333698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2466.82 LOAD: AVG 0.302668 MAX 0.333698 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2466.82 LOAD: AVG 0.302668 MAX 0.320505 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2466.82 LDB: =============== DONE WITH MIGRATION ================ 2466.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 41441000 -115.659 -169.994 255.37 -169.994 351.8 81.7559 255.37 81.7559 72.2067 GPRESSURE: 41441000 -35.4694 -282.913 355.079 32.6047 297.682 -57.5996 107.547 62.8447 49.2451 PRESSAVG: 41441000 31.1932 -19.771 -11.128 -19.771 66.2988 -22.2619 -11.128 -22.2619 -30.1689 GPRESSAVG: 41441000 30.7903 -19.7424 -13.1917 -20.0127 65.2622 -22.5333 -9.94576 -22.4542 -30.1818 TIMING: 41441000 CPU: 2469.03, 0.00907019/step Wall: 2469.03, 0.00907019/step, 21.5644 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41441000 1850.1481 10323.3015 6847.5060 91.4895 -67712.9559 -684.8178 0.0000 0.0000 22221.8228 -27063.5058 314.0278 -49285.3286 -26878.3520 312.1966 102.7825 103.8193 311229.1483 22.4410 21.9569 PRESSURE: 41441500 256.169 5.14975 79.5064 5.14975 -539.093 -75.8663 79.5064 -75.8663 209.9 GPRESSURE: 41441500 278.504 -154.728 -3.71434 50.7415 -556.556 -27.777 63.5964 -189.506 261.949 PRESSAVG: 41441500 11.2526 25.206 48.2726 25.206 -17.7076 -33.8038 48.2726 -33.8038 -10.2281 GPRESSAVG: 41441500 13.1897 25.0182 48.3082 27.9374 -19.107 -32.5902 47.4963 -36.1201 -11.8897 TIMING: 41441500 CPU: 2473.53, 0.00899614/step Wall: 2473.53, 0.00899614/step, 21.3871 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41441500 1848.0923 10218.3458 6887.9358 83.0063 -67801.9718 -625.6009 0.0000 0.0000 21871.5573 -27518.6353 309.0780 -49390.1926 -27341.1896 310.3139 -24.3412 -5.3676 310774.4842 -5.5611 -5.9357 PRESSURE: 41442000 -169.459 16.1609 106.141 16.1609 -297.969 133.88 106.141 133.88 -496.931 GPRESSURE: 41442000 -236.802 55.0781 -101.871 -63.2642 -206.485 -45.0712 111.675 117.131 -469.413 PRESSAVG: 41442000 4.28058 27.8134 -23.9247 27.8134 38.1675 -12.3959 -23.9247 -12.3959 -14.5085 GPRESSAVG: 41442000 2.92585 28.6102 -22.7145 26.4123 39.6563 -15.02 -27.4972 -10.3296 -14.4049 TIMING: 41442000 CPU: 2478.03, 0.00900496/step Wall: 2478.03, 0.00900496/step, 21.4068 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41442000 1842.8300 10327.1855 6965.5743 80.2836 -67685.3191 -791.1285 0.0000 0.0000 21757.1211 -27503.4531 307.4609 -49260.5742 -27346.1276 308.8423 -321.4531 -304.2332 310199.6013 9.3132 9.3924 LDB: ============= START OF LOAD BALANCING ============== 2480.89 LDB: ============== END OF LOAD BALANCING =============== 2480.89 LDB: =============== DONE WITH MIGRATION ================ 2480.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2481.25 LDB: Largest compute 2598 load 0.036426 is 12.0% of average load 0.303225 LDB: Average compute 0.011387 is 3.8% of average load 0.303225 LDB: TIME 2481.25 LOAD: AVG 0.303225 MAX 0.33696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2481.26 LOAD: AVG 0.303225 MAX 0.33696 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2481.26 LOAD: AVG 0.303225 MAX 0.320653 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2481.26 LDB: =============== DONE WITH MIGRATION ================ 2481.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41442500 61.6377 168.499 267.787 168.499 42.5081 471.009 267.787 471.009 162.815 GPRESSURE: 41442500 48.6393 31.7272 333.546 39.4159 129.143 476.685 200.621 348.1 143.719 PRESSAVG: 41442500 -16.7281 4.10788 32.8139 4.10789 8.03288 13.6153 32.8139 13.6153 -0.749743 GPRESSAVG: 41442500 -14.516 3.04812 32.0293 5.1255 7.73806 14.5112 32.6293 12.1518 -2.37283 TIMING: 41442500 CPU: 2482.55, 0.00903262/step Wall: 2482.55, 0.00903262/step, 21.4713 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41442500 1866.8536 10292.7236 6886.9616 80.0807 -67591.5276 -698.5863 0.0000 0.0000 21893.6611 -27269.8332 309.3904 -49163.4944 -27092.8725 309.5673 88.9871 107.1670 310845.2031 -3.1483 -3.0503 PRESSURE: 41443000 -489.647 189.567 178.865 189.567 63.4337 -3.77361 178.865 -3.77361 -120.234 GPRESSURE: 41443000 -489.901 166.544 45.5573 160.851 87.3949 -208.225 301.454 -55.5185 -26.6232 PRESSAVG: 41443000 -65.5763 16.1136 -17.6122 16.1136 37.7362 22.725 -17.6122 22.725 23.1726 GPRESSAVG: 41443000 -66.0769 16.5785 -18.9314 15.9374 36.4427 23.9914 -15.4314 23.2684 22.3202 TIMING: 41443000 CPU: 2487.06, 0.00902082/step Wall: 2487.06, 0.00902082/step, 21.442 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41443000 1794.4487 10261.2394 6836.2414 92.2470 -67463.5828 -929.8555 0.0000 0.0000 21926.7915 -27482.4701 309.8586 -49409.2617 -27305.5835 309.4634 -182.1491 -143.0432 310993.9788 -1.5558 -2.4380 PRESSURE: 41443500 -344.449 -123.706 12.4199 -123.706 91.1911 -490.964 12.4199 -490.964 -232.283 GPRESSURE: 41443500 -159.597 -126.467 -37.8374 -241.708 9.19902 -461.114 -66.1542 -399.454 -332.648 PRESSAVG: 41443500 -81.7823 89.9379 -22.4547 89.9379 58.3565 -46.6407 -22.4547 -46.6407 2.09018 GPRESSAVG: 41443500 -79.7207 91.0822 -22.2869 87.096 58.0746 -46.1432 -24.7592 -45.0045 0.688596 TIMING: 41443500 CPU: 2491.63, 0.00914633/step Wall: 2491.63, 0.00914633/step, 21.739 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41443500 1867.2915 10296.8019 6895.8440 81.3191 -67815.2723 -573.4403 0.0000 0.0000 21773.1515 -27474.3046 307.6874 -49247.4561 -27298.9717 309.1915 -161.8469 -161.0154 310599.7178 -7.1119 -6.9858 LDB: ============= START OF LOAD BALANCING ============== 2495.41 LDB: ============== END OF LOAD BALANCING =============== 2495.41 LDB: =============== DONE WITH MIGRATION ================ 2495.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2495.77 LDB: Largest compute 2492 load 0.037443 is 12.4% of average load 0.302735 LDB: Average compute 0.011380 is 3.8% of average load 0.302735 LDB: TIME 2495.77 LOAD: AVG 0.302735 MAX 0.325132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2495.77 LOAD: AVG 0.302735 MAX 0.325132 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2495.78 LOAD: AVG 0.302735 MAX 0.320623 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2495.78 LDB: =============== DONE WITH MIGRATION ================ 2495.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 41444000 -363.868 250.604 172.398 250.604 -992.603 254.529 172.398 254.529 -260.045 GPRESSURE: 41444000 -431.569 112.018 108.577 299.031 -948.435 153.729 404.314 270.676 -218.835 PRESSAVG: 41444000 -20.4576 -25.1801 3.98923 -25.1801 49.8212 56.3044 3.98923 56.3044 -7.10225 GPRESSAVG: 41444000 -21.4303 -25.8733 5.61574 -22.8709 50.4987 56.9681 3.36726 55.0108 -5.88122 TIMING: 41444000 CPU: 2496.17, 0.009077/step Wall: 2496.17, 0.00907699/step, 21.573 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41444000 1882.0716 10405.6058 6888.0928 90.3065 -68052.5225 -545.9172 0.0000 0.0000 21991.1346 -27341.2284 310.7678 -49332.3630 -27170.8056 309.6790 -538.8388 -532.9461 312269.1769 7.4204 7.7290 PRESSURE: 41444500 -141.005 -370.024 165.588 -370.024 -438.615 -357.174 165.588 -357.174 -3.38961 GPRESSURE: 41444500 -140.657 -334.143 123.109 -363.363 -478.812 -488.355 52.2951 -287.427 70.0377 PRESSAVG: 41444500 -32.7397 22.1564 14.4354 22.1564 69.6209 37.6413 14.4354 37.6413 37.8808 GPRESSAVG: 41444500 -34.5547 22.0355 15.2541 23.1253 69.3735 35.1461 11.7239 37.411 37.0456 TIMING: 41444500 CPU: 2500.68, 0.00900779/step Wall: 2500.68, 0.00900779/step, 21.4073 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41444500 1918.7375 10272.3874 6879.5831 83.5148 -67662.9872 -824.4580 0.0000 0.0000 21823.6098 -27509.6126 308.4004 -49333.2223 -27339.5123 309.5317 -194.3363 -183.1436 311917.1695 24.9207 23.9548 WRITING COORDINATES TO DCD FILE AT STEP 41445000 WRITING COORDINATES TO RESTART FILE AT STEP 41445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41445000 -56.7816 -173.162 -126.458 -173.162 -186.741 -159.679 -126.458 -159.679 395.704 GPRESSURE: 41445000 58.2438 -197.93 18.0479 -214.467 -201.612 -88.1904 -183.615 -213.429 371.677 PRESSAVG: 41445000 -57.5312 -27.5567 36.8975 -27.5567 -30.9676 -25.3419 36.8975 -25.3419 -34.4541 GPRESSAVG: 41445000 -56.5491 -26.7314 37.4208 -29.9127 -31.7277 -24.9949 38.5896 -25.4487 -35.6636 TIMING: 41445000 CPU: 2505.21, 0.00905778/step Wall: 2505.21, 0.00905778/step, 21.5248 hours remaining, 3653.804688 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: 41445000 1877.2607 10252.2057 6816.0230 82.6141 -67783.6991 -566.9156 0.0000 0.0000 21772.6364 -27549.8748 307.6801 -49322.5112 -27373.9914 308.9569 50.7271 76.1029 311811.7651 -40.9843 -41.3135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41445000 LDB: ============= START OF LOAD BALANCING ============== 2509.86 LDB: ============== END OF LOAD BALANCING =============== 2509.86 LDB: =============== DONE WITH MIGRATION ================ 2509.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2510.22 LDB: Largest compute 280 load 0.037154 is 12.3% of average load 0.301108 LDB: Average compute 0.011325 is 3.8% of average load 0.301108 LDB: TIME 2510.22 LOAD: AVG 0.301108 MAX 0.322406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2510.22 LOAD: AVG 0.301108 MAX 0.322406 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2510.22 LOAD: AVG 0.301108 MAX 0.318887 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2510.23 LDB: =============== DONE WITH MIGRATION ================ 2510.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 41445500 56.4094 -113.771 217.363 -113.771 74.7827 33.8916 217.363 33.8916 404.059 GPRESSURE: 41445500 -6.85484 -52.6042 219.663 -313.332 169.199 38.6862 176.48 61.4781 428.898 PRESSAVG: 41445500 3.43583 -3.84078 9.0176 -3.84078 9.88347 -22.2486 9.0176 -22.2486 9.46441 GPRESSAVG: 41445500 2.35707 -5.62295 9.07556 -2.04113 8.61929 -22.1121 10.7965 -18.39 8.66589 TIMING: 41445500 CPU: 2509.72, 0.0090289/step Wall: 2509.72, 0.0090289/step, 21.4549 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41445500 1896.2423 10344.5997 6905.0165 78.8696 -67988.0117 -549.5193 0.0000 0.0000 21763.4010 -27549.4018 307.5496 -49312.8029 -27388.8879 308.9206 178.4172 197.0808 309801.7222 7.5946 6.5474 PRESSURE: 41446000 143.529 214.056 196.824 214.056 107.109 -182.182 196.824 -182.182 794.579 GPRESSURE: 41446000 244.752 -9.07636 210.341 34.9906 64.094 -84.446 363.856 -417.164 782.07 PRESSAVG: 41446000 -40.1152 63.7962 -25.02 63.7962 48.8115 -15.7393 -25.02 -15.7393 -3.07352 GPRESSAVG: 41446000 -38.4555 65.432 -25.7525 64.2692 47.64 -16.6924 -23.277 -16.1927 -4.44881 TIMING: 41446000 CPU: 2514.22, 0.00899126/step Wall: 2514.22, 0.00899126/step, 21.3642 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41446000 1881.5188 10131.9884 6884.1002 80.0543 -67714.6365 -721.1481 0.0000 0.0000 21840.4567 -27617.6663 308.6385 -49458.1229 -27440.0610 309.2321 348.4053 363.6386 310180.9004 1.8742 1.5786 PRESSURE: 41446500 68.3748 513.125 -352.224 513.125 946.116 -64.1392 -352.224 -64.1392 145.774 GPRESSURE: 41446500 83.2847 430.278 -193.641 340.619 889.813 7.58211 -299.856 -63.4397 294.399 PRESSAVG: 41446500 -14.4769 77.6756 -12.8323 77.6756 62.2382 -54.7855 -12.8323 -54.7855 -3.85682 GPRESSAVG: 41446500 -13.1971 77.3687 -12.0156 77.9968 60.8942 -55.5243 -13.8858 -53.7355 -1.49492 TIMING: 41446500 CPU: 2518.72, 0.00899836/step Wall: 2518.72, 0.00899836/step, 21.3799 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41446500 1856.0222 10394.8840 6904.2332 97.9071 -67609.5575 -670.1935 0.0000 0.0000 21815.3151 -27211.3893 308.2832 -49026.7044 -27042.1581 309.1487 386.7548 422.4990 310454.6046 14.6348 15.4008 LDB: ============= START OF LOAD BALANCING ============== 2524.28 LDB: ============== END OF LOAD BALANCING =============== 2524.28 LDB: =============== DONE WITH MIGRATION ================ 2524.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2524.64 LDB: Largest compute 2940 load 0.036729 is 12.2% of average load 0.301765 LDB: Average compute 0.011352 is 3.8% of average load 0.301765 LDB: TIME 2524.64 LOAD: AVG 0.301765 MAX 0.329434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2524.64 LOAD: AVG 0.301765 MAX 0.329434 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2524.65 LOAD: AVG 0.301765 MAX 0.319807 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2524.65 LDB: =============== DONE WITH MIGRATION ================ 2524.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41447000 -581.335 0.758391 325.286 0.758391 -409.082 280.85 325.286 280.85 91.9853 GPRESSURE: 41447000 -403.763 -75.1884 278.852 139.692 -421.668 132.669 305.454 305.698 50.9312 PRESSAVG: 41447000 -29.6528 28.5474 -14.4017 28.5474 54.9434 -38.337 -14.4017 -38.337 0.964102 GPRESSAVG: 41447000 -28.6207 28.0383 -15.4136 27.9753 54.3213 -38.8031 -13.4983 -37.6502 1.4687 TIMING: 41447000 CPU: 2523.25, 0.00905985/step Wall: 2523.25, 0.00905985/step, 21.5247 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41447000 1851.4340 10279.4784 6895.4590 97.6711 -67467.1360 -820.6427 0.0000 0.0000 21877.1421 -27286.5941 309.1569 -49163.7362 -27114.9167 309.7689 -299.4771 -258.1667 312552.2309 8.7516 9.0564 PRESSURE: 41447500 -147.405 -21.2667 116.567 -21.2667 -567.474 207.021 116.567 207.021 -45.0922 GPRESSURE: 41447500 -42.4884 -89.0374 128.469 -53.722 -479.856 87.1962 -120.45 8.72639 -95.6272 PRESSAVG: 41447500 62.3925 32.086 -38.9098 32.086 -15.6107 -12.4727 -38.9098 -12.4727 28.0215 GPRESSAVG: 41447500 60.6756 31.3749 -39.0817 32.6188 -16.5789 -12.6811 -39.6342 -12.0998 26.0022 TIMING: 41447500 CPU: 2527.73, 0.00896984/step Wall: 2527.73, 0.00896984/step, 21.3096 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41447500 1872.6150 10230.1717 6874.4066 90.7303 -67394.5192 -790.6074 0.0000 0.0000 21989.3332 -27127.8699 310.7424 -49117.2030 -26954.0547 311.1744 -253.3236 -205.9904 310645.4134 24.9344 23.3663 PRESSURE: 41448000 -799.395 -355.007 -65.3654 -355.007 -500.297 123.242 -65.3654 123.242 49.0299 GPRESSURE: 41448000 -686.939 -337.361 -98.4171 -233.995 -495.547 8.8874 -176.819 -24.016 20.4164 PRESSAVG: 41448000 -70.1532 31.52 27.5718 31.52 -14.098 3.31663 27.5718 3.31663 -30.0321 GPRESSAVG: 41448000 -69.7018 31.0131 28.2211 30.4655 -11.671 4.50289 28.469 2.04992 -29.5326 TIMING: 41448000 CPU: 2532.23, 0.00900839/step Wall: 2532.23, 0.00900839/step, 21.3999 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41448000 1909.3896 10217.2314 6907.4130 85.1978 -67516.8657 -741.1779 0.0000 0.0000 22006.7694 -27132.0424 310.9888 -49138.8118 -26952.4108 310.3413 -416.8872 -387.3566 311475.3346 -38.0944 -36.9685 PRESSURE: 41448500 606.624 -60.9734 60.8579 -60.9734 374.546 -64.622 60.8579 -64.622 148.232 GPRESSURE: 41448500 476.249 -32.8973 199.499 123.072 480.758 58.7411 -23.5495 -79.0449 147.953 PRESSAVG: 41448500 7.65206 -3.12727 11.8881 -3.12727 -3.78173 43.9164 11.8881 43.9164 12.9167 GPRESSAVG: 41448500 5.8592 -3.39082 12.4498 -0.0511512 -3.92487 44.2462 11.2939 45.9942 13.5089 TIMING: 41448500 CPU: 2536.74, 0.00901419/step Wall: 2536.74, 0.00901419/step, 21.4125 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41448500 1851.2834 10328.1670 6923.3342 87.6920 -67907.9448 -538.6288 0.0000 0.0000 21970.1387 -27285.9583 310.4711 -49256.0970 -27113.8428 309.6671 376.4675 368.3202 310026.4883 5.5957 5.1478 LDB: ============= START OF LOAD BALANCING ============== 2538.69 LDB: ============== END OF LOAD BALANCING =============== 2538.69 LDB: =============== DONE WITH MIGRATION ================ 2538.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2539.06 LDB: Largest compute 124 load 0.036300 is 11.9% of average load 0.303950 LDB: Average compute 0.011350 is 3.7% of average load 0.303950 LDB: TIME 2539.06 LOAD: AVG 0.30395 MAX 0.336861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2539.06 LOAD: AVG 0.30395 MAX 0.336861 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2539.06 LOAD: AVG 0.30395 MAX 0.321873 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2539.07 LDB: =============== DONE WITH MIGRATION ================ 2539.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 41449000 270.509 -538.005 -184.637 -538.005 97.9305 188.232 -184.637 188.232 203.719 GPRESSURE: 41449000 315.716 -395.03 -196.754 -315.946 106.08 146.963 -359.945 212.253 232.234 PRESSAVG: 41449000 -24.7999 -65.1501 -26.3589 -65.1501 -24.9378 6.30381 -26.3589 6.30381 36.3637 GPRESSAVG: 41449000 -25.8316 -67.0725 -25.4222 -67.3229 -23.6454 6.10656 -23.7543 7.18586 36.4476 TIMING: 41449000 CPU: 2541.24, 0.00898913/step Wall: 2541.24, 0.00898913/step, 21.3517 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41449000 1846.7577 10209.6387 6897.8485 92.0938 -67515.2205 -709.3336 0.0000 0.0000 21877.7903 -27300.4251 309.1661 -49178.2154 -27131.5560 309.1888 190.7196 218.0101 311453.0598 -4.4580 -4.3432 PRESSURE: 41449500 151.411 -407.178 -0.907306 -407.178 -117.417 -165.614 -0.907306 -165.614 183.62 GPRESSURE: 41449500 -5.51971 -605.709 -91.566 -153.92 156.586 -84.6447 -25.6499 -106.369 209.573 PRESSAVG: 41449500 17.9941 -35.9562 -2.67798 -35.9562 29.1222 26.2845 -2.67798 26.2845 -19.7665 GPRESSAVG: 41449500 17.9636 -34.2216 -3.75971 -32.3285 29.9956 26.4349 -2.37405 25.3988 -19.8606 TIMING: 41449500 CPU: 2545.74, 0.00901293/step Wall: 2545.74, 0.00901293/step, 21.407 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41449500 1862.4930 10269.6933 6862.8293 79.3985 -67814.8067 -585.1403 0.0000 0.0000 21861.5261 -27464.0067 308.9363 -49325.5329 -27278.2145 309.4558 72.5379 120.2131 310897.5101 9.1166 9.3662 WRITING COORDINATES TO DCD FILE AT STEP 41450000 WRITING COORDINATES TO RESTART FILE AT STEP 41450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41450000 588.647 -29.6665 162.565 -29.6665 -403.984 -153.68 162.565 -153.68 -259.297 GPRESSURE: 41450000 530.755 51.648 89.031 24.9928 -228.163 -151.37 -101.662 -79.2609 -274.071 PRESSAVG: 41450000 -8.65806 29.7048 -6.30991 29.7048 29.3523 39.5179 -6.30991 39.5179 5.64646 GPRESSAVG: 41450000 -7.58599 30.0591 -6.62173 28.9211 28.2296 37.1237 -6.24029 38.8775 6.60137 TIMING: 41450000 CPU: 2550.23, 0.00896717/step Wall: 2550.23, 0.00896717/step, 21.297 hours remaining, 3653.804688 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: 41450000 1895.2896 10387.5683 6893.7500 79.1116 -67903.1923 -559.6590 0.0000 0.0000 21838.5059 -27368.6258 308.6110 -49207.1318 -27198.2104 309.1416 -24.8784 9.5070 311208.0344 8.7802 9.0816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41450000 LDB: ============= START OF LOAD BALANCING ============== 2553.08 LDB: ============== END OF LOAD BALANCING =============== 2553.08 LDB: =============== DONE WITH MIGRATION ================ 2553.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2553.44 LDB: Largest compute 93 load 0.038942 is 12.9% of average load 0.302760 LDB: Average compute 0.011383 is 3.8% of average load 0.302760 LDB: TIME 2553.45 LOAD: AVG 0.30276 MAX 0.329027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2553.45 LOAD: AVG 0.30276 MAX 0.329027 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2553.45 LOAD: AVG 0.30276 MAX 0.319413 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2553.45 LDB: =============== DONE WITH MIGRATION ================ 2553.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41450500 -217.352 -349.401 -219.008 -349.401 501.729 140.933 -219.008 140.933 -71.4274 GPRESSURE: 41450500 -113.122 -543.819 -314.228 -275.619 543.016 114.53 -140.267 -35.6477 -191.947 PRESSAVG: 41450500 -78.3383 -4.5609 10.4897 -4.5609 -10.2382 -0.829032 10.4897 -0.829032 -0.679649 GPRESSAVG: 41450500 -77.897 -4.92361 10.5453 -5.8575 -8.03093 1.2327 12.8867 -0.323685 -1.57399 TIMING: 41450500 CPU: 2554.75, 0.00904615/step Wall: 2554.75, 0.00904615/step, 21.4833 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41450500 1836.0386 10399.1782 6844.2101 89.7260 -68222.4227 -557.7798 0.0000 0.0000 21850.7061 -27760.3436 308.7834 -49611.0497 -27579.9646 308.9861 70.9831 79.3158 311093.8837 -29.7520 -29.1673 PRESSURE: 41451000 -201.367 125.354 49.5497 125.354 286.534 173.05 49.5497 173.05 -265.526 GPRESSURE: 41451000 -159.684 178.986 113.533 314.215 201.197 275.035 -86.7898 175.402 -194.85 PRESSAVG: 41451000 38.1098 41.0511 -2.41608 41.0511 -38.6801 4.15699 -2.41608 4.15699 -20.846 GPRESSAVG: 41451000 38.875 42.3847 -4.14857 41.4315 -39.232 3.06014 -1.5642 5.32947 -20.183 TIMING: 41451000 CPU: 2559.24, 0.00897972/step Wall: 2559.24, 0.00897972/step, 21.3243 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41451000 1860.4112 10414.2089 6828.3289 69.1899 -67836.7954 -658.4590 0.0000 0.0000 21731.5160 -27591.5995 307.0990 -49323.1155 -27420.4252 308.4800 -60.1195 -51.1126 310948.5641 -7.1387 -6.8467 PRESSURE: 41451500 -201.855 -187.636 -81.3885 -187.636 210.467 -281.36 -81.3885 -281.36 75.6821 GPRESSURE: 41451500 -262.285 -5.48919 -54.2936 65.4008 360.623 -296.563 -283.162 -136.852 97.7066 PRESSAVG: 41451500 2.76338 47.3231 -3.04324 47.3231 18.029 -13.3736 -3.04324 -13.3736 8.98081 GPRESSAVG: 41451500 0.667158 47.6904 -1.26802 46.9356 16.8675 -12.686 -5.37369 -13.7093 9.97109 TIMING: 41451500 CPU: 2563.79, 0.00910641/step Wall: 2563.79, 0.00910641/step, 21.6239 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41451500 1903.9931 10318.7645 6845.2875 74.6285 -68113.6896 -597.9211 0.0000 0.0000 21793.2215 -27775.7157 307.9710 -49568.9372 -27612.9256 308.8022 28.0980 65.3482 309278.9413 9.9244 9.1686 LDB: ============= START OF LOAD BALANCING ============== 2567.54 LDB: ============== END OF LOAD BALANCING =============== 2567.54 LDB: =============== DONE WITH MIGRATION ================ 2567.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2567.9 LDB: Largest compute 93 load 0.039836 is 13.1% of average load 0.303340 LDB: Average compute 0.011385 is 3.8% of average load 0.303340 LDB: TIME 2567.9 LOAD: AVG 0.30334 MAX 0.335161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2567.91 LOAD: AVG 0.30334 MAX 0.335161 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2567.91 LOAD: AVG 0.30334 MAX 0.321372 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2567.91 LDB: =============== DONE WITH MIGRATION ================ 2567.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41452000 353.387 141.883 -203.044 141.883 226.513 15.1069 -203.044 15.1069 518.071 GPRESSURE: 41452000 337.501 126.438 -52.5913 240.002 132.723 -53.7984 -364.675 119.811 628.819 PRESSAVG: 41452000 20.7428 7.42439 -31.5048 7.42439 -69.4269 39.2856 -31.5048 39.2856 -18.8772 GPRESSAVG: 41452000 20.5515 7.25191 -32.0116 8.81124 -67.4668 39.5667 -30.6796 39.1533 -19.4395 TIMING: 41452000 CPU: 2568.31, 0.00904404/step Wall: 2568.31, 0.00904403/step, 21.4746 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41452000 1862.5666 10275.7363 6824.1565 80.5810 -68049.3891 -560.1209 0.0000 0.0000 21855.3362 -27711.1334 308.8488 -49566.4696 -27531.1723 308.0695 365.9904 366.3476 310983.0415 -22.5204 -22.1183 PRESSURE: 41452500 -89.515 194.91 -490.593 194.91 -223.754 179.156 -490.593 179.156 -293.023 GPRESSURE: 41452500 -96.5213 249.642 -380.332 87.9065 -195.357 291.567 -416.684 -6.81337 -264.927 PRESSAVG: 41452500 -0.47167 -11.7623 -22.4057 -11.7623 6.20925 -7.97349 -22.4057 -7.97349 1.57633 GPRESSAVG: 41452500 -0.365433 -11.9114 -22.0836 -11.7999 5.90874 -6.87112 -24.4318 -8.97751 1.70632 TIMING: 41452500 CPU: 2572.85, 0.00906816/step Wall: 2572.85, 0.00906816/step, 21.5306 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41452500 1835.2107 10229.9189 6877.4686 80.9960 -67832.2719 -652.3972 0.0000 0.0000 22117.5094 -27343.5655 312.5537 -49461.0749 -27166.7917 308.3548 -202.0973 -185.6018 310828.9691 2.4380 2.4165 PRESSURE: 41453000 -267.747 -158.422 369.438 -158.422 418.553 270.255 369.438 270.255 221.435 GPRESSURE: 41453000 -209.975 -91.1579 384.079 -94.1599 415.589 259.789 178.203 -23.7922 240.399 PRESSAVG: 41453000 -35.8608 -9.38303 -22.1113 -9.38303 27.3465 2.64119 -22.1113 2.64119 2.75095 GPRESSAVG: 41453000 -37.088 -10.9352 -20.454 -6.94671 27.4025 2.35991 -19.5755 1.79491 1.8627 TIMING: 41453000 CPU: 2577.41, 0.00911776/step Wall: 2577.41, 0.00911776/step, 21.6471 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41453000 1853.8980 10195.4179 6854.7768 84.2955 -67844.7497 -575.6572 0.0000 0.0000 21838.5981 -27593.4206 308.6123 -49432.0187 -27418.6763 309.4281 124.0803 148.6710 310867.1071 -1.9211 -2.6076 LDB: ============= START OF LOAD BALANCING ============== 2582.06 LDB: ============== END OF LOAD BALANCING =============== 2582.06 LDB: =============== DONE WITH MIGRATION ================ 2582.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2582.42 LDB: Largest compute 2598 load 0.039275 is 13.0% of average load 0.302612 LDB: Average compute 0.011376 is 3.8% of average load 0.302612 LDB: TIME 2582.42 LOAD: AVG 0.302612 MAX 0.329567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2582.43 LOAD: AVG 0.302612 MAX 0.329567 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2582.43 LOAD: AVG 0.302612 MAX 0.319573 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2582.43 LDB: =============== DONE WITH MIGRATION ================ 2582.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 41453500 406.727 76.308 84.2479 76.308 -1.96618 436.045 84.2479 436.045 65.5705 GPRESSURE: 41453500 250.716 -108.083 -24.1169 302.451 123.491 359.623 16.4632 462.273 179.779 PRESSAVG: 41453500 70.9068 11.3836 4.84563 11.3836 -45.2469 33.0962 4.84563 33.0962 10.0185 GPRESSAVG: 41453500 69.8665 11.0163 3.53287 11.6823 -43.4999 33.085 5.59488 33.2805 10.8265 TIMING: 41453500 CPU: 2581.93, 0.00904399/step Wall: 2581.93, 0.00904399/step, 21.4707 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41453500 1824.4315 10175.5686 6873.4444 79.4914 -67936.9478 -493.5201 0.0000 0.0000 21934.3559 -27543.1761 309.9655 -49477.5320 -27371.5312 308.7098 156.7772 184.6620 309918.6660 11.8928 12.3977 PRESSURE: 41454000 101.923 43.1869 93.0142 43.1869 348.405 176.675 93.0142 176.675 -180.806 GPRESSURE: 41454000 248.702 93.9997 -34.7663 -64.7511 350.152 307.268 128.759 164.996 -307.541 PRESSAVG: 41454000 44.2469 -47.3252 28.3686 -47.3252 -8.88158 13.2861 28.3686 13.2861 -6.94788 GPRESSAVG: 41454000 44.9789 -46.9162 29.1908 -48.1852 -11.2366 11.777 29.5968 13.798 -4.92925 TIMING: 41454000 CPU: 2586.46, 0.00905402/step Wall: 2586.46, 0.00905402/step, 21.4932 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41454000 1826.6387 10301.1096 6876.9880 87.1117 -67761.0133 -832.8484 0.0000 0.0000 22036.7018 -27465.3118 311.4118 -49502.0136 -27297.7566 309.4602 89.8405 97.1046 310054.4336 9.4725 9.6043 PRESSURE: 41454500 -216.832 -51.1781 -201.074 -51.1781 -554.701 199.579 -201.074 199.579 -209.995 GPRESSURE: 41454500 -195.527 -55.1806 -213.954 -7.37751 -606.196 260.572 -156.019 292.629 -72.4666 PRESSAVG: 41454500 -69.1042 12.8988 21.0161 12.8988 49.3366 24.9857 21.0161 24.9857 5.94555 GPRESSAVG: 41454500 -66.7375 13.2814 20.4693 12.7208 49.8172 25.5289 20.5078 23.8801 6.27882 TIMING: 41454500 CPU: 2591.05, 0.00919192/step Wall: 2591.05, 0.00919192/step, 21.8193 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41454500 1869.5822 10290.5316 6957.1311 86.6441 -67838.1864 -646.2056 0.0000 0.0000 21892.0969 -27388.4061 309.3683 -49280.5030 -27216.7201 309.2068 -327.1760 -291.3965 310238.8220 -4.6074 -3.5472 LDB: ============= START OF LOAD BALANCING ============== 2596.71 LDB: ============== END OF LOAD BALANCING =============== 2596.71 LDB: =============== DONE WITH MIGRATION ================ 2596.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2597.08 LDB: Largest compute 114 load 0.035595 is 11.7% of average load 0.303803 LDB: Average compute 0.011384 is 3.7% of average load 0.303803 LDB: TIME 2597.09 LOAD: AVG 0.303803 MAX 0.333802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2597.09 LOAD: AVG 0.303803 MAX 0.333802 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2597.09 LOAD: AVG 0.303803 MAX 0.322004 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2597.1 LDB: =============== DONE WITH MIGRATION ================ 2597.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41455000 WRITING COORDINATES TO RESTART FILE AT STEP 41455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41455000 -318.751 -40.2353 56.7858 -40.2353 134.384 -22.7062 56.7858 -22.7062 316.973 GPRESSURE: 41455000 -437.486 43.7111 26.1507 -57.3112 111.917 -68.8449 -190.208 107.494 444.139 PRESSAVG: 41455000 23.5089 58.5809 2.454 58.5809 -20.7773 5.89388 2.454 5.89388 -11.1562 GPRESSAVG: 41455000 21.3342 60.9445 4.81106 58.7246 -20.9203 6.05435 3.69635 6.59573 -10.757 TIMING: 41455000 CPU: 2595.71, 0.00931341/step Wall: 2595.71, 0.00931341/step, 22.1064 hours remaining, 3653.804688 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: 41455000 1822.2770 10347.5104 6938.9409 78.9063 -67714.2608 -618.6177 0.0000 0.0000 22024.2728 -27120.9711 311.2361 -49145.2439 -26948.2589 310.0306 44.2020 39.5229 309931.2645 -2.8082 -3.4477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41455000 WRITING VELOCITIES TO RESTART FILE AT STEP 41455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41455500 410.633 265.595 -79.2203 265.595 -112.518 -108.891 -79.2203 -108.891 -30.7654 GPRESSURE: 41455500 344.709 152.827 4.96582 387.02 51.5724 39.6168 -18.7486 -127.479 -56.7386 PRESSAVG: 41455500 -96.2153 -59.1548 32.9615 -59.1548 22.1225 28.5683 32.9615 28.5683 -15.1394 GPRESSAVG: 41455500 -94.9116 -59.6833 32.8759 -57.8761 19.8547 28.503 32.518 29.1465 -15.5532 TIMING: 41455500 CPU: 2600.29, 0.00916258/step Wall: 2600.29, 0.00916258/step, 21.7471 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41455500 1846.5570 10312.2025 6856.5096 78.0402 -67835.7362 -637.4314 0.0000 0.0000 22002.9234 -27376.9349 310.9344 -49379.8583 -27208.1433 310.4621 89.1165 113.1810 310022.1831 -29.7441 -30.2034 PRESSURE: 41456000 -15.9986 189.692 -50.4383 189.692 255.407 -120.611 -50.4383 -120.611 -33.2206 GPRESSURE: 41456000 -32.9551 239.921 -172.605 284.842 328.059 -80.7395 -175.54 -202.157 -23.5266 PRESSAVG: 41456000 -0.0366862 13.6525 36.4703 13.6525 13.4932 8.05525 36.4703 8.05525 21.5361 GPRESSAVG: 41456000 -1.141 13.6131 33.5557 13.0054 14.1179 9.39023 36.7214 8.83972 21.1589 TIMING: 41456000 CPU: 2604.85, 0.00912376/step Wall: 2604.85, 0.00912376/step, 21.6537 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41456000 1870.9566 10409.5307 6836.2946 82.5169 -67835.7237 -634.6899 0.0000 0.0000 21944.2894 -27326.8254 310.1058 -49271.1148 -27158.7933 309.7038 68.7294 90.5259 309561.7170 11.6642 11.3786 PRESSURE: 41456500 429.897 -204.709 159.55 -204.709 230.419 52.2403 159.55 52.2403 43.9777 GPRESSURE: 41456500 369.299 -66.757 256.339 -197.529 422.941 145.823 236.823 192.901 -2.36745 PRESSAVG: 41456500 0.955963 -18.4518 77.2663 -18.4518 22.7585 26.0089 77.2663 26.0089 -7.29407 GPRESSAVG: 41456500 0.372918 -19.2368 78.1615 -15.5609 21.9528 27.241 76.6794 24.6937 -9.92628 TIMING: 41456500 CPU: 2609.41, 0.00912585/step Wall: 2609.41, 0.00912585/step, 21.6574 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41456500 1869.2688 10423.9223 6902.5606 77.1950 -67889.8974 -440.2589 0.0000 0.0000 22057.0063 -27000.2032 311.6987 -49057.2096 -26838.3289 311.9025 234.7644 263.2908 310219.9770 5.4735 4.1331 LDB: ============= START OF LOAD BALANCING ============== 2611.36 LDB: ============== END OF LOAD BALANCING =============== 2611.37 LDB: =============== DONE WITH MIGRATION ================ 2611.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2611.73 LDB: Largest compute 280 load 0.038270 is 12.7% of average load 0.301104 LDB: Average compute 0.011371 is 3.8% of average load 0.301104 LDB: TIME 2611.73 LOAD: AVG 0.301104 MAX 0.32819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2611.74 LOAD: AVG 0.301104 MAX 0.32819 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2611.74 LOAD: AVG 0.301104 MAX 0.319033 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2611.74 LDB: =============== DONE WITH MIGRATION ================ 2611.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 41457000 227.512 -192.999 -129.355 -192.999 302.755 -526.468 -129.355 -526.468 -117.517 GPRESSURE: 41457000 297.657 0.718913 -33.5051 -250.212 175.337 -606.744 -117.893 -336.199 1.5279 PRESSAVG: 41457000 -92.5464 -13.2943 44.522 -13.2943 77.3047 39.3781 44.522 39.3781 -18.7197 GPRESSAVG: 41457000 -93.0181 -12.3209 45.804 -13.9308 76.1574 38.9835 45.4803 41.1363 -20.0107 TIMING: 41457000 CPU: 2613.95, 0.00906625/step Wall: 2613.95, 0.00906625/step, 21.5147 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41457000 1878.0864 10363.0617 6874.9558 77.2373 -68048.2497 -557.8921 0.0000 0.0000 21848.5676 -27564.2330 308.7531 -49412.8006 -27394.5302 310.8520 137.5834 158.1739 309616.7888 -11.3204 -12.2905 PRESSURE: 41457500 -843.015 426.782 -421.386 426.782 7.11775 17.075 -421.386 17.075 -268.594 GPRESSURE: 41457500 -912.557 318.425 -326.11 375.499 74.6383 18.68 -481.065 187.948 -206.197 PRESSAVG: 41457500 -105.733 -53.6624 -9.36 -53.6624 4.73727 14.0031 -9.36 14.0031 4.44991 GPRESSAVG: 41457500 -105.448 -50.787 -9.86104 -51.6904 3.525 14.4629 -8.1117 14.8938 4.64374 TIMING: 41457500 CPU: 2618.48, 0.00906359/step Wall: 2618.48, 0.00906359/step, 21.5071 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41457500 1862.6647 10492.1377 6922.5360 86.8298 -67933.2721 -657.2413 0.0000 0.0000 21823.4205 -27402.9247 308.3978 -49226.3452 -27240.8942 309.5686 -368.1638 -348.0385 311209.5612 -32.1818 -32.4266 PRESSURE: 41458000 -104.068 106.589 60.5582 106.589 -360.306 -175.039 60.5582 -175.039 424.931 GPRESSURE: 41458000 4.30078 -1.41402 43.6566 169.838 -292.22 -184.752 -4.17631 -228.284 337.564 PRESSAVG: 41458000 17.5202 15.4107 -58.0003 15.4107 -110.532 -54.4326 -58.0003 -54.4326 25.3442 GPRESSAVG: 41458000 19.4774 14.2458 -60.7486 16.2375 -111.003 -50.8653 -59.3829 -54.2618 22.5025 TIMING: 41458000 CPU: 2623.01, 0.00905971/step Wall: 2623.01, 0.00905971/step, 21.4967 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41458000 1790.4991 10347.8733 6870.9932 86.8986 -67670.7520 -751.4598 0.0000 0.0000 21900.0134 -27425.9342 309.4801 -49325.9476 -27258.6028 310.2588 -13.1475 16.5484 310680.4175 -22.5559 -23.0078 LDB: ============= START OF LOAD BALANCING ============== 2625.85 LDB: ============== END OF LOAD BALANCING =============== 2625.85 LDB: =============== DONE WITH MIGRATION ================ 2625.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2626.21 LDB: Largest compute 280 load 0.041135 is 13.6% of average load 0.302456 LDB: Average compute 0.011352 is 3.8% of average load 0.302456 LDB: TIME 2626.21 LOAD: AVG 0.302456 MAX 0.328234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2626.22 LOAD: AVG 0.302456 MAX 0.328234 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2626.22 LOAD: AVG 0.302456 MAX 0.319613 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2626.22 LDB: =============== DONE WITH MIGRATION ================ 2626.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41458500 -161.919 -375.276 -73.6377 -375.276 304.642 82.1244 -73.6377 82.1244 -149.125 GPRESSURE: 41458500 -70.6789 -361.684 -94.2406 -489.462 247.354 -48.6389 17.2679 195.453 -136.312 PRESSAVG: 41458500 -61.6752 19.8462 14.1637 19.8462 38.9312 12.5398 14.1637 12.5398 -6.72017 GPRESSAVG: 41458500 -61.7575 20.6094 11.6827 17.4918 36.9564 13.3459 12.6617 10.7342 -5.03864 TIMING: 41458500 CPU: 2627.52, 0.00902486/step Wall: 2627.52, 0.00902486/step, 21.4127 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41458500 1914.8793 10460.0127 6875.7131 70.9602 -67816.5862 -603.2753 0.0000 0.0000 21893.9518 -27204.3444 309.3945 -49098.2962 -27036.1027 311.0564 -2.1343 13.4543 309876.6942 -9.8214 -9.9466 PRESSURE: 41459000 244.407 39.9831 -20.5341 39.9831 -484.904 -41.6022 -20.5341 -41.6022 -954.392 GPRESSURE: 41459000 179.412 128.867 34.3964 -74.0847 -369.154 -137.809 -127.718 -56.2018 -954.693 PRESSAVG: 41459000 -23.8999 32.9533 14.3489 32.9533 122.129 5.44429 14.3489 5.44429 -5.08916 GPRESSAVG: 41459000 -21.5388 32.5631 15.6755 31.5589 122.37 4.17474 14.2791 6.95552 -5.37381 TIMING: 41459000 CPU: 2632.05, 0.00905688/step Wall: 2632.05, 0.00905688/step, 21.4875 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41459000 1846.1469 10381.7621 6861.6535 85.6793 -67877.0092 -676.5875 0.0000 0.0000 22102.4239 -27275.9312 312.3405 -49378.3550 -27103.1993 310.9606 -398.2963 -381.4782 310618.9492 31.0466 31.8191 PRESSURE: 41459500 -246.036 -96.9876 -50.7982 -96.9876 374.366 -219.152 -50.7982 -219.152 48.9131 GPRESSURE: 41459500 -61.6712 -136.209 -135.506 43.3079 399.984 -109.469 -91.6514 -160.415 -80.7138 PRESSAVG: 41459500 -61.8324 37.3163 -14.1987 37.3163 44.6482 50.0862 -14.1987 50.0862 -0.859641 GPRESSAVG: 41459500 -62.2701 37.1007 -15.7298 36.7016 45.8214 50.2529 -12.1212 51.9106 -0.2245 TIMING: 41459500 CPU: 2636.59, 0.00907368/step Wall: 2636.59, 0.00907368/step, 21.5261 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41459500 1801.0250 10280.4861 6864.3895 94.5083 -67812.4154 -568.3793 0.0000 0.0000 21852.8061 -27487.5798 308.8130 -49340.3859 -27315.4208 310.6506 59.0811 85.8664 310394.1063 -6.0146 -5.5578 LDB: ============= START OF LOAD BALANCING ============== 2640.34 LDB: ============== END OF LOAD BALANCING =============== 2640.34 LDB: =============== DONE WITH MIGRATION ================ 2640.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2640.71 LDB: Largest compute 2520 load 0.040344 is 13.3% of average load 0.303842 LDB: Average compute 0.011377 is 3.7% of average load 0.303842 LDB: TIME 2640.71 LOAD: AVG 0.303842 MAX 0.33534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2640.72 LOAD: AVG 0.303842 MAX 0.33534 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2640.72 LOAD: AVG 0.303842 MAX 0.321879 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2640.72 LDB: =============== DONE WITH MIGRATION ================ 2640.72 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41460000 WRITING COORDINATES TO RESTART FILE AT STEP 41460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41460000 -540.834 -133.132 -238.463 -133.132 -16.7723 -167.326 -238.463 -167.326 -421.51 GPRESSURE: 41460000 -494.654 -222.121 -212.344 -139.384 7.21251 -0.437225 -234.883 -145.699 -430.29 PRESSAVG: 41460000 -20.6609 -8.9479 -1.02195 -8.9479 8.15161 -6.07084 -1.02195 -6.07084 -9.16844 GPRESSAVG: 41460000 -18.3669 -9.35895 -1.27751 -7.99196 6.06722 -6.96387 -2.15439 -4.99105 -7.31189 TIMING: 41460000 CPU: 2641.15, 0.00912049/step Wall: 2641.15, 0.00912049/step, 21.6358 hours remaining, 3653.804688 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: 41460000 1902.5937 10295.5430 6834.1252 86.9755 -67707.4820 -709.1365 0.0000 0.0000 22110.7617 -27186.6195 312.4583 -49297.3811 -27013.1995 309.9021 -326.3718 -305.9106 310497.6342 -7.2259 -6.5372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41460000 PRESSURE: 41460500 -373.809 -442.836 -538.161 -442.836 -338.409 50.5082 -538.161 50.5082 -291.377 GPRESSURE: 41460500 -539.917 -168.635 -664.443 -351.966 -242.832 27.221 -431.835 -16.0223 -200.326 PRESSAVG: 41460500 -24.1621 -14.5286 76.4868 -14.5286 31.576 -15.1717 76.4868 -15.1717 9.98356 GPRESSAVG: 41460500 -24.2322 -14.2509 76.5604 -13.6577 33.4006 -14.2654 74.9326 -17.1357 8.41514 TIMING: 41460500 CPU: 2645.69, 0.00907515/step Wall: 2645.69, 0.00907515/step, 21.527 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41460500 1865.5860 10329.1324 6887.9389 88.9505 -67637.2177 -768.0051 0.0000 0.0000 21754.4461 -27479.1687 307.4231 -49233.6148 -27307.9148 311.0205 -334.5319 -327.6916 313611.6105 5.7991 5.8612 PRESSURE: 41461000 100.96 -202.045 91.6077 -202.045 -227.344 13.6305 91.6077 13.6305 321.499 GPRESSURE: 41461000 7.79878 -95.7354 -33.8314 -137.594 -111.205 159.672 -106.156 177.823 345.563 PRESSAVG: 41461000 -15.9244 8.84197 50.889 8.84197 32.3351 34.2262 50.889 34.2262 27.5058 GPRESSAVG: 41461000 -15.7431 8.66863 49.9189 9.00172 32.6434 35.9024 50.1164 33.0047 27.4763 TIMING: 41461000 CPU: 2650.22, 0.00907334/step Wall: 2650.22, 0.00907334/step, 21.5215 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41461000 1881.3488 10290.9881 6887.9903 91.0629 -68017.1340 -511.8851 0.0000 0.0000 21921.6274 -27456.0016 309.7856 -49377.6290 -27285.6789 309.2153 65.0385 80.7188 311593.7960 14.6388 14.7922 LDB: ============= START OF LOAD BALANCING ============== 2654.9 LDB: ============== END OF LOAD BALANCING =============== 2654.9 LDB: =============== DONE WITH MIGRATION ================ 2654.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2655.26 LDB: Largest compute 280 load 0.041189 is 13.6% of average load 0.301960 LDB: Average compute 0.011347 is 3.8% of average load 0.301960 LDB: TIME 2655.26 LOAD: AVG 0.30196 MAX 0.331504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2655.27 LOAD: AVG 0.30196 MAX 0.331504 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2655.27 LOAD: AVG 0.30196 MAX 0.319566 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2655.27 LDB: =============== DONE WITH MIGRATION ================ 2655.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 41461500 411.082 123.882 48.0909 123.882 456.7 143.936 48.0909 143.936 -137.002 GPRESSURE: 41461500 289.924 62.0782 49.5202 267.43 548.437 148.848 -44.3539 101.744 -63.8294 PRESSAVG: 41461500 -44.2095 31.909 17.1248 31.909 10.1347 4.41843 17.1248 4.41843 6.58138 GPRESSAVG: 41461500 -43.0793 32.4332 17.8938 31.3574 11.2595 4.5414 17.9937 5.12783 8.6334 TIMING: 41461500 CPU: 2654.77, 0.00909652/step Wall: 2654.77, 0.00909652/step, 21.5752 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41461500 1881.4105 10356.6951 6850.3965 89.0921 -67845.0300 -561.8028 0.0000 0.0000 21776.7403 -27452.4986 307.7381 -49229.2388 -27280.6810 308.7056 243.5930 258.1772 310130.1318 -9.1645 -7.7288 PRESSURE: 41462000 719.677 72.425 252.508 72.425 -140.368 404.45 252.508 404.45 255.87 GPRESSURE: 41462000 715.198 141.574 309.612 52.5153 10.8888 242.807 7.17984 337.348 207.599 PRESSAVG: 41462000 -28.0855 17.8 -34.3344 17.8 3.96089 38.1291 -34.3344 38.1291 -0.801733 GPRESSAVG: 41462000 -26.8089 14.9639 -34.5756 17.0549 3.6496 35.661 -34.7369 40.3513 -0.606974 TIMING: 41462000 CPU: 2659.33, 0.00911839/step Wall: 2659.33, 0.00911839/step, 21.6258 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41462000 1811.0598 10222.2951 6870.0297 75.5771 -68086.6931 -423.9203 0.0000 0.0000 21800.2442 -27731.4075 308.0703 -49531.6517 -27564.5554 309.1468 278.3928 311.2285 309832.8479 -8.3088 -7.9221 PRESSURE: 41462500 317.294 163.238 -300.484 163.238 -264.453 91.6431 -300.484 91.6431 333.17 GPRESSURE: 41462500 186.405 163.507 -166.972 207.343 -60.223 114.456 -331.818 -41.6299 285.93 PRESSAVG: 41462500 30.0652 -31.2771 5.72646 -31.2771 -61.0176 3.01746 5.72646 3.01746 31.7398 GPRESSAVG: 41462500 29.1899 -29.1719 6.28073 -29.9248 -60.3753 2.28796 4.91625 2.50103 31.0343 TIMING: 41462500 CPU: 2663.92, 0.00917334/step Wall: 2663.92, 0.00917334/step, 21.7548 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41462500 1829.8399 10175.5472 6863.6928 80.6246 -67917.6512 -532.3742 0.0000 0.0000 21861.4313 -27638.8895 308.9349 -49500.3208 -27465.3186 308.8113 128.6703 137.3708 310298.7235 0.2625 -0.0504 LDB: ============= START OF LOAD BALANCING ============== 2669.52 LDB: ============== END OF LOAD BALANCING =============== 2669.52 LDB: =============== DONE WITH MIGRATION ================ 2669.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2669.88 LDB: Largest compute 2520 load 0.038561 is 12.7% of average load 0.302685 LDB: Average compute 0.011379 is 3.8% of average load 0.302685 LDB: TIME 2669.89 LOAD: AVG 0.302685 MAX 0.326084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2669.89 LOAD: AVG 0.302685 MAX 0.326084 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2669.89 LOAD: AVG 0.302685 MAX 0.320486 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2669.89 LDB: =============== DONE WITH MIGRATION ================ 2669.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41463000 -394.302 -248.672 153.913 -248.672 -164.452 199.667 153.913 199.667 338.913 GPRESSURE: 41463000 -331.722 -140.906 37.7215 -204.741 -91.6622 328.664 2.8108 160.153 266.77 PRESSAVG: 41463000 -26.0266 12.0554 -13.8242 12.0554 -2.82846 -0.702883 -13.8242 -0.702883 -12.1046 GPRESSAVG: 41463000 -26.881 12.2432 -13.6255 11.6786 -2.1027 0.268567 -14.2678 -1.34481 -12.6644 TIMING: 41463000 CPU: 2668.5, 0.00916129/step Wall: 2668.5, 0.00916129/step, 21.725 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41463000 1860.0428 10273.0461 6887.6166 75.6919 -67868.1005 -647.8802 0.0000 0.0000 21954.8329 -27464.7505 310.2548 -49419.5834 -27293.9693 308.8854 -73.2805 -52.2049 310425.5215 -13.6532 -13.8827 PRESSURE: 41463500 349.498 -77.3414 -190.181 -77.3414 443.811 39.6417 -190.181 39.6417 433.329 GPRESSURE: 41463500 212.572 36.4426 -192.775 127.609 590.24 110.839 -280.572 -211.044 460.298 PRESSAVG: 41463500 7.38319 -64.417 21.771 -64.417 3.10194 8.80285 21.771 8.80285 -28.0852 GPRESSAVG: 41463500 6.97356 -65.2175 22.5556 -63.0904 2.47504 8.80733 23.4112 8.36978 -28.7984 TIMING: 41463500 CPU: 2673.1, 0.00921644/step Wall: 2673.1, 0.00921644/step, 21.8545 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41463500 1833.6723 10336.6120 6869.0658 86.2996 -68016.1805 -566.2370 0.0000 0.0000 22279.9335 -27176.8342 314.8490 -49456.7677 -27003.7068 309.9901 408.8793 421.0366 308932.2262 -5.8667 -6.4499 PRESSURE: 41464000 -160.136 -10.7511 -222.994 -10.7511 -408.527 -68.866 -222.994 -68.866 -226.326 GPRESSURE: 41464000 -174.58 -99.9606 -32.0766 -15.26 -379.185 7.30607 -282.327 -38.9689 -166.987 PRESSAVG: 41464000 43.4161 -55.6768 -37.6862 -55.6768 -37.9127 -1.04396 -37.6862 -1.04396 15.4441 GPRESSAVG: 41464000 44.7155 -56.4416 -34.2639 -54.5338 -40.1657 1.24501 -36.3579 -0.448336 14.5595 TIMING: 41464000 CPU: 2677.69, 0.00917428/step Wall: 2677.69, 0.00917428/step, 21.7532 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41464000 1865.4586 10263.5367 6849.8344 79.9009 -67733.4315 -607.5365 0.0000 0.0000 22023.1004 -27259.1370 311.2196 -49282.2374 -27086.5108 311.3582 -264.9961 -240.2505 310569.1318 6.9825 6.3698 PRESSURE: 41464500 -262.59 204.968 422.965 204.968 -839.291 -348.774 422.965 -348.774 -621.939 GPRESSURE: 41464500 -347.465 -35.9092 196.009 13.9552 -741.102 -363.523 164.328 -139.129 -500.353 PRESSAVG: 41464500 59.0873 -51.1473 -28.6296 -51.1473 8.24116 13.8505 -28.6296 13.8505 17.1333 GPRESSAVG: 41464500 58.4148 -52.4105 -30.2958 -50.0622 8.798 15.1795 -30.2433 10.5965 16.6457 TIMING: 41464500 CPU: 2682.24, 0.00909392/step Wall: 2682.24, 0.00909392/step, 21.5614 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41464500 1871.5933 10305.1632 6854.8701 73.2491 -67365.1091 -799.8445 0.0000 0.0000 21923.9981 -27136.0798 309.8191 -49060.0779 -26971.4826 310.5540 -574.6067 -529.6399 311738.9621 28.1539 27.9528 LDB: ============= START OF LOAD BALANCING ============== 2684.19 LDB: ============== END OF LOAD BALANCING =============== 2684.19 LDB: =============== DONE WITH MIGRATION ================ 2684.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2684.56 LDB: Largest compute 2520 load 0.037901 is 12.5% of average load 0.302431 LDB: Average compute 0.011322 is 3.7% of average load 0.302431 LDB: TIME 2684.56 LOAD: AVG 0.302431 MAX 0.338308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2684.57 LOAD: AVG 0.302431 MAX 0.338308 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2684.57 LOAD: AVG 0.302431 MAX 0.320539 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2684.57 LDB: =============== DONE WITH MIGRATION ================ 2684.57 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41465000 WRITING COORDINATES TO RESTART FILE AT STEP 41465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41465000 -6.32412 214.663 358.535 214.663 357.123 -51.5237 358.535 -51.5237 150.202 GPRESSURE: 41465000 20.4601 231.69 420.408 145.984 427.136 -76.7219 252.272 -242.973 122.863 PRESSAVG: 41465000 52.8229 16.7347 -37.5659 16.7347 -94.0637 20.1996 -37.5659 20.1996 -19.1376 GPRESSAVG: 41465000 53.6437 18.1416 -36.78 16.6309 -94.862 19.982 -36.1706 22.9136 -19.082 TIMING: 41465000 CPU: 2686.82, 0.00917011/step Wall: 2686.82, 0.00917011/step, 21.7408 hours remaining, 3653.804688 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: 41465000 1916.5289 10329.1151 6846.0531 82.3451 -67752.2928 -616.4216 0.0000 0.0000 21824.2623 -27370.4099 308.4097 -49194.6722 -27204.5560 309.8723 167.0003 190.1531 310910.4794 -20.1261 -20.1001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41465000 PRESSURE: 41465500 255.698 -57.245 334.251 -57.245 174.946 36.5856 334.251 36.5856 680.914 GPRESSURE: 41465500 357.528 -36.634 379.392 69.4629 297.788 36.7649 431.792 -59.9034 597.936 PRESSAVG: 41465500 54.8834 0.170314 5.25987 0.170314 -39.1414 36.1281 5.25987 36.1281 4.60674 GPRESSAVG: 41465500 54.9691 -1.46771 5.11533 0.384617 -38.2468 35.1995 6.10299 36.5681 5.02929 TIMING: 41465500 CPU: 2691.38, 0.00911044/step Wall: 2691.38, 0.00911044/step, 21.5981 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41465500 1811.9232 10389.4969 6830.3555 75.6905 -68127.0814 -291.0018 0.0000 0.0000 22051.0308 -27259.5863 311.6143 -49310.6171 -27097.1168 310.4041 370.5193 417.7506 309789.3704 6.7829 7.2505 PRESSURE: 41466000 234.581 -771.362 24.5173 -771.362 -39.5044 20.9059 24.5173 20.9059 315.234 GPRESSURE: 41466000 140.69 -641.83 15.85 -496.667 48.0083 -139.431 178.471 86.3008 374.104 PRESSAVG: 41466000 110.252 -20.7042 -19.316 -20.7042 -88.8715 -17.1189 -19.316 -17.1189 -6.64414 GPRESSAVG: 41466000 110.603 -19.8579 -17.5601 -18.7106 -89.1448 -18.5999 -18.4701 -17.2102 -3.54177 TIMING: 41466000 CPU: 2695.91, 0.00906733/step Wall: 2695.91, 0.00906733/step, 21.4946 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41466000 1890.5454 10436.6356 6876.1111 102.1294 -67676.5107 -717.5188 0.0000 0.0000 21881.9818 -27206.6262 309.2253 -49088.6080 -27025.9599 310.3745 170.1035 187.6009 311242.6155 4.9122 5.9721 LDB: ============= START OF LOAD BALANCING ============== 2698.78 LDB: ============== END OF LOAD BALANCING =============== 2698.78 LDB: =============== DONE WITH MIGRATION ================ 2698.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2699.15 LDB: Largest compute 2492 load 0.037915 is 12.6% of average load 0.301349 LDB: Average compute 0.011340 is 3.8% of average load 0.301349 LDB: TIME 2699.15 LOAD: AVG 0.301349 MAX 0.327803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2699.15 LOAD: AVG 0.301349 MAX 0.327803 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2699.15 LOAD: AVG 0.301349 MAX 0.31921 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2699.16 LDB: =============== DONE WITH MIGRATION ================ 2699.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41466500 361.657 -164.002 -189.368 -164.002 137.981 252.685 -189.368 252.685 -266.248 GPRESSURE: 41466500 376.993 -298.97 -27.125 -272.118 172.218 179.936 3.21548 293.99 -287.363 PRESSAVG: 41466500 7.94028 68.5581 -38.9321 68.5581 -38.1872 -22.8905 -38.9321 -22.8905 -12.1688 GPRESSAVG: 41466500 7.41888 68.9021 -37.0652 68.2971 -38.8758 -23.0111 -38.099 -22.4795 -12.6998 TIMING: 41466500 CPU: 2700.47, 0.00911053/step Wall: 2700.47, 0.00911053/step, 21.5958 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41466500 1912.0468 10177.8932 6874.3671 81.1303 -67594.9520 -624.4633 0.0000 0.0000 21978.8251 -27195.1529 310.5939 -49173.9779 -27019.9961 310.6413 77.7965 87.2826 311845.3679 -14.1386 -14.7189 PRESSURE: 41467000 140.641 -79.5561 -50.5709 -79.5561 -121.051 -224.431 -50.5709 -224.431 -47.0557 GPRESSURE: 41467000 151.217 -78.765 -92.4152 -74.655 -57.7843 -279.695 -30.7396 -352.694 -96.3484 PRESSAVG: 41467000 7.98084 -36.5785 -19.9887 -36.5785 -6.23486 33.0602 -19.9887 33.0602 -16.2541 GPRESSAVG: 41467000 8.44551 -35.0809 -20.1155 -37.058 -7.29299 33.4302 -21.1214 31.8754 -16.601 TIMING: 41467000 CPU: 2705.02, 0.00909348/step Wall: 2705.02, 0.00909348/step, 21.5541 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41467000 1880.2166 10223.8274 6919.7831 88.0169 -67833.0422 -620.0345 0.0000 0.0000 22089.2695 -27251.9632 312.1546 -49341.2327 -27084.4626 309.2425 -9.1551 -0.9720 311296.0317 -4.8360 -5.1495 PRESSURE: 41467500 -12.7175 116.353 -228.709 116.353 -586.095 -314.666 -228.709 -314.666 -172.598 GPRESSURE: 41467500 -43.4901 290.839 -209.21 48.6829 -504.314 -282.928 -248.302 -50.9048 -164.37 PRESSAVG: 41467500 -35.2883 -16.0569 -17.2263 -16.0569 25.0324 -48.1241 -17.2263 -48.1241 0.483011 GPRESSAVG: 41467500 -35.7864 -17.1823 -19.1998 -14.1627 24.9798 -48.0378 -16.3504 -47.4635 1.66099 TIMING: 41467500 CPU: 2709.57, 0.00911037/step Wall: 2709.57, 0.00911037/step, 21.5928 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41467500 1875.5474 10298.7598 6912.7427 84.9404 -67721.2823 -630.8294 0.0000 0.0000 21919.6293 -27260.4921 309.7574 -49180.1214 -27089.0220 310.0635 -257.1368 -237.3916 311931.7829 -3.2576 -3.0485 LDB: ============= START OF LOAD BALANCING ============== 2713.35 LDB: ============== END OF LOAD BALANCING =============== 2713.35 LDB: =============== DONE WITH MIGRATION ================ 2713.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2713.72 LDB: Largest compute 2459 load 0.035343 is 11.7% of average load 0.302697 LDB: Average compute 0.011314 is 3.7% of average load 0.302697 LDB: TIME 2713.72 LOAD: AVG 0.302697 MAX 0.330669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2713.72 LOAD: AVG 0.302697 MAX 0.330669 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2713.72 LOAD: AVG 0.302697 MAX 0.320501 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2713.72 LDB: =============== DONE WITH MIGRATION ================ 2713.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41468000 -702.385 244.499 -72.5866 244.499 -483.101 -42.5835 -72.5866 -42.5835 -264.789 GPRESSURE: 41468000 -570.83 280.093 -60.4586 237.478 -528.486 -143.078 -294.359 -4.70347 -339.927 PRESSAVG: 41468000 -36.4281 -13.2144 4.17081 -13.2144 10.1899 -52.4608 4.17081 -52.4608 -25.7312 GPRESSAVG: 41468000 -36.4692 -13.6609 5.11643 -13.7184 9.203 -52.6566 2.3205 -52.1677 -29.3111 TIMING: 41468000 CPU: 2714.13, 0.00911105/step Wall: 2714.13, 0.00911105/step, 21.5932 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41468000 1896.0547 10346.8805 6849.1790 92.3929 -67628.2350 -874.0685 0.0000 0.0000 21994.7954 -27323.0011 310.8196 -49317.7965 -27154.1767 309.2680 -483.4251 -479.7475 312050.9048 -17.3231 -18.8591 PRESSURE: 41468500 134.444 -208.179 228.65 -208.179 460 174.613 228.65 174.613 103.131 GPRESSURE: 41468500 147.491 -322.808 197.8 -151.767 367.126 53.4415 -54.8267 154.556 154.595 PRESSAVG: 41468500 -11.4512 21.1228 0.583328 21.1228 -22.2714 76.9729 0.583328 76.9729 0.817674 GPRESSAVG: 41468500 -13.9342 22.0104 0.286857 21.3323 -23.5088 78.7248 2.29716 73.9712 0.610104 TIMING: 41468500 CPU: 2718.64, 0.00902844/step Wall: 2718.64, 0.00902844/step, 21.3962 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41468500 1868.0714 10353.5787 6869.5653 82.5035 -67867.5900 -520.4852 0.0000 0.0000 21996.3767 -27217.9798 310.8419 -49214.3564 -27049.4839 309.1297 232.5249 223.0705 310764.8302 -10.9683 -12.2776 PRESSURE: 41469000 268.583 -8.25028 62.461 -8.25028 -544.22 161.856 62.461 161.856 65.3946 GPRESSURE: 41469000 226.797 77.7969 172.045 13.5887 -257.585 224.228 -271.911 143.117 -73.14 PRESSAVG: 41469000 -6.41896 41.0655 -18.4748 41.0655 -21.8606 0.150394 -18.4748 0.150394 14.5401 GPRESSAVG: 41469000 -7.59862 41.3224 -19.5679 39.7224 -18.8536 -1.17992 -17.0279 1.2916 16.6038 TIMING: 41469000 CPU: 2723.19, 0.0090903/step Wall: 2723.19, 0.0090903/step, 21.5415 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41469000 1908.1891 10428.3601 6858.6170 89.7605 -67475.1531 -757.3629 0.0000 0.0000 21813.5710 -27134.0182 308.2586 -48947.5892 -26958.9200 310.0024 -70.0810 -34.6425 311953.2675 -4.5798 -3.2828 LDB: ============= START OF LOAD BALANCING ============== 2727.85 LDB: ============== END OF LOAD BALANCING =============== 2727.85 LDB: =============== DONE WITH MIGRATION ================ 2727.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2728.21 LDB: Largest compute 2520 load 0.039869 is 13.2% of average load 0.302815 LDB: Average compute 0.011349 is 3.7% of average load 0.302815 LDB: TIME 2728.21 LOAD: AVG 0.302815 MAX 0.327864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2728.22 LOAD: AVG 0.302815 MAX 0.327864 PROXIES: TOTAL 1120 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2728.22 LOAD: AVG 0.302815 MAX 0.320758 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2728.22 LDB: =============== DONE WITH MIGRATION ================ 2728.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41469500 -152.532 -135.34 -137.597 -135.34 249.451 114.58 -137.597 114.58 238.519 GPRESSURE: 41469500 -127.984 9.12083 -386.897 -138.398 206.883 65.044 25.8891 186.598 328.744 PRESSAVG: 41469500 -38.3878 -18.7699 30.4046 -18.7699 -32.0331 13.4865 30.4046 13.4865 -25.6735 GPRESSAVG: 41469500 -38.717 -19.7778 29.655 -19.2231 -31.6517 13.9934 29.1768 11.924 -24.08 TIMING: 41469500 CPU: 2727.72, 0.00906709/step Wall: 2727.72, 0.00906709/step, 21.4852 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41469500 1805.1154 10356.1712 6842.2962 75.8214 -67793.0026 -566.6064 0.0000 0.0000 22136.4315 -27143.7734 312.8211 -49280.2049 -26968.6102 311.1156 111.8128 135.8809 311667.5340 -32.0315 -31.4829 WRITING COORDINATES TO DCD FILE AT STEP 41470000 WRITING COORDINATES TO RESTART FILE AT STEP 41470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41470000 -189.042 -41.4693 -324.892 -41.4693 -303.011 25.1398 -324.892 25.1398 -505.461 GPRESSURE: 41470000 -86.1304 -94.7067 -175.329 -120.696 -390.534 -49.1711 -384.805 192.532 -471.255 PRESSAVG: 41470000 20.5362 -20.9926 7.12043 -20.9926 -78.364 26.7628 7.12043 26.7628 -9.3668 GPRESSAVG: 41470000 20.958 -23.6313 8.96034 -17.8299 -79.3214 25.85 8.62721 28.2669 -8.40112 TIMING: 41470000 CPU: 2732.25, 0.0090548/step Wall: 2732.25, 0.0090548/step, 21.4549 hours remaining, 3653.804688 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: 41470000 1949.7158 10397.9583 6914.3353 86.5979 -67925.8424 -700.5799 0.0000 0.0000 21860.9177 -27416.8972 308.9277 -49277.8149 -27246.4811 310.9449 -332.5045 -315.9731 310275.2436 -22.3982 -22.2548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41470000 PRESSURE: 41470500 444.533 47.1912 304.074 47.1912 437.466 -154.098 304.074 -154.098 159.385 GPRESSURE: 41470500 641.398 49.3993 260.048 15.3317 368.739 -71.574 379.412 -41.481 116.569 PRESSAVG: 41470500 71.4963 -31.5016 -42.8099 -31.5016 -7.12404 -3.19114 -42.8099 -3.19114 -12.5149 GPRESSAVG: 41470500 73.7785 -30.475 -43.8147 -31.9575 -8.40442 -3.76904 -44.1432 -2.77517 -12.4115 TIMING: 41470500 CPU: 2736.78, 0.00907476/step Wall: 2736.78, 0.00907476/step, 21.5009 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41470500 1830.6791 10394.6457 6805.0061 81.1887 -68085.5217 -544.1696 0.0000 0.0000 21947.3723 -27570.7994 310.1494 -49518.1716 -27397.0009 309.5283 347.1282 375.5687 309921.7760 17.2858 17.6542 LDB: ============= START OF LOAD BALANCING ============== 2742.33 LDB: ============== END OF LOAD BALANCING =============== 2742.33 LDB: =============== DONE WITH MIGRATION ================ 2742.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2742.69 LDB: Largest compute 111 load 0.035791 is 11.8% of average load 0.303975 LDB: Average compute 0.011339 is 3.7% of average load 0.303975 LDB: TIME 2742.69 LOAD: AVG 0.303975 MAX 0.332108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2742.7 LOAD: AVG 0.303975 MAX 0.332108 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2742.7 LOAD: AVG 0.303975 MAX 0.322052 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2742.7 LDB: =============== DONE WITH MIGRATION ================ 2742.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41471000 -386.55 462.016 20.2036 462.016 -443.523 -169.946 20.2036 -169.946 183.242 GPRESSURE: 41471000 -361.672 679.296 45.3519 496.149 -473.289 -126.014 52.7647 -197.344 240.791 PRESSAVG: 41471000 23.4579 -41.2648 -45.1425 -41.2648 20.6953 8.50989 -45.1425 8.50989 -12.6014 GPRESSAVG: 41471000 22.4252 -40.9538 -45.3788 -39.7551 20.8395 9.20694 -44.8046 6.63464 -14.1448 TIMING: 41471000 CPU: 2741.3, 0.00903066/step Wall: 2741.3, 0.00903066/step, 21.3951 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41471000 1884.0969 10280.0822 6907.9648 76.5090 -67734.7822 -653.6912 0.0000 0.0000 21959.7737 -27280.0469 310.3247 -49239.8205 -27109.8858 310.1232 -215.6105 -198.0567 311970.7831 10.5173 9.7066 PRESSURE: 41471500 -154.343 88.8248 -178.894 88.8248 -321.504 65.8111 -178.894 65.8111 -195.119 GPRESSURE: 41471500 -213.773 30.7994 -204.176 -181.785 -319.275 -38.4539 -155.598 159.91 -40.6712 PRESSAVG: 41471500 10.6533 -22.1076 -27.1491 -22.1076 4.23849 27.0135 -27.1491 27.0135 22.8342 GPRESSAVG: 41471500 11.109 -22.5521 -27.0798 -21.1239 3.557 26.0035 -26.9033 28.1736 23.4163 TIMING: 41471500 CPU: 2745.83, 0.00905305/step Wall: 2745.83, 0.00905305/step, 21.4469 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41471500 1871.8481 10237.8781 6893.0419 88.2839 -67661.3355 -700.5119 0.0000 0.0000 21896.9103 -27373.8853 309.4363 -49270.7956 -27189.3856 309.7276 -223.6554 -191.2397 311420.5558 12.5753 12.6941 PRESSURE: 41472000 440.096 -141.487 211.83 -141.487 282.4 50.1201 211.83 50.1201 192.052 GPRESSURE: 41472000 509.833 -237.79 218.088 -188.618 298.71 65.5905 130.697 -39.9258 139.758 PRESSAVG: 41472000 -6.77544 -40.4919 -21.161 -40.4919 -53.6836 -4.93867 -21.161 -4.93867 -27.7923 GPRESSAVG: 41472000 -5.6789 -42.0799 -23.0568 -41.4084 -51.6521 -4.45366 -20.6374 -6.04936 -29.6761 TIMING: 41472000 CPU: 2750.36, 0.00907093/step Wall: 2750.36, 0.00907094/step, 21.488 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41472000 1834.1059 10288.0768 6882.5479 84.8068 -67807.0767 -527.4194 0.0000 0.0000 21970.7052 -27274.2535 310.4791 -49244.9587 -27098.0786 309.2382 304.8493 316.1003 310118.2857 -29.4171 -29.0024 PRESSURE: 41472500 226.173 -84.604 -184.739 -84.604 -141.31 20.2971 -184.739 20.2971 -86.1238 GPRESSURE: 41472500 291.797 -218.3 -315.588 -200.075 -23.4604 131.67 -165.571 -82.2559 -142.432 PRESSAVG: 41472500 -31.1974 3.50563 37.5759 3.50563 -3.15022 -42.0963 37.5759 -42.0963 6.97349 GPRESSAVG: 41472500 -31.6801 4.66734 35.4555 4.94438 -2.08064 -41.8145 38.2757 -43.8541 7.39564 TIMING: 41472500 CPU: 2754.89, 0.00905708/step Wall: 2754.89, 0.00905708/step, 21.454 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41472500 1895.7181 10251.2557 6860.6389 74.0920 -67671.6514 -680.9909 0.0000 0.0000 21943.5965 -27327.3411 310.0960 -49270.9376 -27149.6413 309.8176 -0.4201 41.9684 312391.5574 -9.1247 -8.7884 LDB: ============= START OF LOAD BALANCING ============== 2756.84 LDB: ============== END OF LOAD BALANCING =============== 2756.84 LDB: =============== DONE WITH MIGRATION ================ 2756.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2757.2 LDB: Largest compute 2511 load 0.037103 is 12.3% of average load 0.302223 LDB: Average compute 0.011339 is 3.8% of average load 0.302223 LDB: TIME 2757.2 LOAD: AVG 0.302223 MAX 0.329729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2757.21 LOAD: AVG 0.302223 MAX 0.329729 PROXIES: TOTAL 1121 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2757.21 LOAD: AVG 0.302223 MAX 0.320276 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2757.21 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2757.21 PRESSURE: 41473000 -377.55 -112.692 -133.884 -112.692 -154.095 71.3047 -133.884 71.3047 199.352 GPRESSURE: 41473000 -325.89 -129.121 -228.313 -122.183 -74.4152 211.384 -122.124 217.481 224.403 PRESSAVG: 41473000 -23.4561 -0.647228 42.354 -0.647228 -12.4489 30.7099 42.354 30.7099 12.0548 GPRESSAVG: 41473000 -21.5641 0.874434 42.6443 -2.15054 -10.8145 29.0025 42.3006 31.5642 12.2574 TIMING: 41473000 CPU: 2759.44, 0.00909203/step Wall: 2759.44, 0.00909203/step, 21.5355 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41473000 1894.9982 10397.7210 6891.2106 86.0899 -68114.1936 -416.1543 0.0000 0.0000 21948.9921 -27311.3361 310.1723 -49260.3282 -27135.0271 310.1179 -110.7644 -58.6342 312162.8488 -7.9501 -6.7070 PRESSURE: 41473500 -510.081 -294.166 400.268 -294.166 -166.661 -12.6777 400.268 -12.6777 -516.686 GPRESSURE: 41473500 -567.623 -505.683 338.79 -191.264 -49.0717 -4.28902 213.092 31.169 -537.366 PRESSAVG: 41473500 20.7915 -6.33638 84.5753 -6.33638 -26.7359 -3.11646 84.5753 -3.11646 -11.0518 GPRESSAVG: 41473500 21.5588 -7.50034 85.2618 -6.50591 -26.8169 -4.56084 84.2354 -5.75136 -12.323 TIMING: 41473500 CPU: 2763.95, 0.00902592/step Wall: 2763.95, 0.00902592/step, 21.3776 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41473500 1881.9697 10389.3230 6873.3179 85.3507 -67802.9967 -683.5865 0.0000 0.0000 21875.2735 -27381.3484 309.1305 -49256.6219 -27210.9140 309.7153 -397.8093 -384.6872 311311.2345 -5.6654 -5.8604 PRESSURE: 41474000 -346.181 70.8686 -10.8836 70.8686 -490.303 47.7613 -10.8836 47.7613 540.765 GPRESSURE: 41474000 -146.368 292.997 57.911 155.333 -531.635 -0.135353 -36.4131 -153.932 452.997 PRESSAVG: 41474000 -21.7276 -29.3951 18.238 -29.3951 19.783 48.6388 18.238 48.6388 52.3731 GPRESSAVG: 41474000 -20.645 -28.0761 14.9882 -28.8746 18.2715 46.2931 18.4116 48.1729 51.6985 TIMING: 41474000 CPU: 2768.48, 0.00906463/step Wall: 2768.48, 0.00906463/step, 21.4681 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41474000 1841.6545 10306.9363 6862.2273 87.1358 -67914.9063 -486.0671 0.0000 0.0000 21998.3966 -27304.6227 310.8705 -49303.0194 -27136.8853 309.8658 -98.5732 -75.0020 312548.8491 16.8095 16.4417 LDB: ============= START OF LOAD BALANCING ============== 2771.33 LDB: ============== END OF LOAD BALANCING =============== 2771.33 LDB: =============== DONE WITH MIGRATION ================ 2771.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2771.69 LDB: Largest compute 2521 load 0.039012 is 13.0% of average load 0.298981 LDB: Average compute 0.011250 is 3.8% of average load 0.298981 LDB: TIME 2771.7 LOAD: AVG 0.298981 MAX 0.32478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2771.7 LOAD: AVG 0.298981 MAX 0.32478 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2771.7 LOAD: AVG 0.298981 MAX 0.316906 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2771.7 LDB: =============== DONE WITH MIGRATION ================ 2771.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41474500 244.664 -130.322 6.13233 -130.322 18.7945 190.408 6.13233 190.408 -742.212 GPRESSURE: 41474500 342.504 -131.085 -138.666 -21.6574 126.038 118.958 89.4595 267.982 -900.032 PRESSAVG: 41474500 -24.6674 -30.453 19.0832 -30.453 15.2313 5.61207 19.0832 5.61207 16.2175 GPRESSAVG: 41474500 -24.0468 -28.0862 17.945 -30.8518 13.6984 7.57226 18.376 4.52331 15.6992 TIMING: 41474500 CPU: 2773.03, 0.00908907/step Wall: 2773.03, 0.00908907/step, 21.5247 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41474500 1902.4937 10261.7496 6946.9229 86.5995 -67512.5452 -767.8666 0.0000 0.0000 22086.6499 -26995.9963 312.1176 -49082.6462 -26817.0360 309.9270 -159.5846 -143.8297 312320.7891 2.2605 1.7836 WRITING COORDINATES TO DCD FILE AT STEP 41475000 WRITING COORDINATES TO RESTART FILE AT STEP 41475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41475000 -240.357 -363.786 -458.052 -363.786 308.669 -307.759 -458.052 -307.759 -32.3199 GPRESSURE: 41475000 -232.773 -347.852 -304.339 -302.311 376.634 -194.871 -170.263 -280.841 -78.721 PRESSAVG: 41475000 1.50522 -30.0924 -31.3167 -30.0924 60.4191 20.3448 -31.3167 20.3448 16.1714 GPRESSAVG: 41475000 0.72876 -29.8356 -29.7634 -29.2242 62.3762 22.6316 -30.0441 20.0278 17.2565 TIMING: 41475000 CPU: 2777.55, 0.00904974/step Wall: 2777.55, 0.00904974/step, 21.4303 hours remaining, 3653.804688 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: 41475000 1846.3511 10341.6781 6860.0605 81.6962 -67822.3140 -561.7106 0.0000 0.0000 22086.7445 -27167.4942 312.1189 -49254.2387 -26991.2614 310.4624 11.9972 21.7133 312726.4109 26.0319 26.7871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41475000 PRESSURE: 41475500 87.1677 19.4404 -36.021 19.4404 403.853 191.815 -36.021 191.815 -269.485 GPRESSURE: 41475500 82.8884 -31.8849 103.757 -73.7143 341.642 92.5358 -240.764 248.544 -169.781 PRESSAVG: 41475500 1.29143 27.6091 47.8151 27.6091 11.1046 20.4195 47.8151 20.4195 -7.05482 GPRESSAVG: 41475500 1.50968 28.6377 47.8868 27.3098 11.9337 20.0282 46.5268 20.3096 -5.36171 TIMING: 41475500 CPU: 2782.06, 0.00901054/step Wall: 2782.06, 0.00901054/step, 21.3362 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41475500 1808.7527 10326.1853 6905.6255 91.9405 -68165.9431 -367.0295 0.0000 0.0000 22019.0001 -27381.4685 311.1616 -49400.4685 -27198.5786 309.6472 73.8451 84.9164 311027.5568 1.7804 2.6939 LDB: ============= START OF LOAD BALANCING ============== 2785.83 LDB: ============== END OF LOAD BALANCING =============== 2785.83 LDB: =============== DONE WITH MIGRATION ================ 2785.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2786.2 LDB: Largest compute 2511 load 0.036264 is 12.0% of average load 0.301625 LDB: Average compute 0.011326 is 3.8% of average load 0.301625 LDB: TIME 2786.2 LOAD: AVG 0.301625 MAX 0.327672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2786.2 LOAD: AVG 0.301625 MAX 0.327672 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2786.2 LOAD: AVG 0.301625 MAX 0.319529 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2786.21 LDB: =============== DONE WITH MIGRATION ================ 2786.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41476000 50.7458 12.8067 75.1101 12.8067 863.664 449.863 75.1101 449.863 129.664 GPRESSURE: 41476000 212.622 -170.945 167.119 102.109 815.4 480.767 -75.3018 486.364 144.665 PRESSAVG: 41476000 22.9566 -18.9578 83.1147 -18.9578 -37.6311 13.0005 83.1147 13.0005 -21.7983 GPRESSAVG: 41476000 21.5345 -19.6349 80.5775 -18.6257 -38.6649 11.647 82.282 11.9763 -20.7127 TIMING: 41476000 CPU: 2786.61, 0.00911677/step Wall: 2786.61, 0.00911677/step, 21.5865 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41476000 1888.6469 10321.8384 6876.0855 98.6161 -68141.4053 -532.5158 0.0000 0.0000 21908.4636 -27580.2707 309.5996 -49488.7342 -27408.2930 308.8175 348.0245 390.8957 309720.2311 -12.1576 -12.6144 PRESSURE: 41476500 -78.9538 -150.279 -175.56 -150.279 -352.507 34.3979 -175.56 34.3979 -202.339 GPRESSURE: 41476500 -49.1076 -47.8511 -22.558 -128.979 -332.717 14.8299 -21.5212 114.863 -196.759 PRESSAVG: 41476500 -32.9832 2.14162 31.5462 2.14162 79.004 22.6162 31.5462 22.6162 -13.4748 GPRESSAVG: 41476500 -32.8932 3.22316 31.9916 2.7714 78.5348 20.8071 32.5955 22.1105 -13.605 TIMING: 41476500 CPU: 2791.13, 0.00903351/step Wall: 2791.13, 0.00903351/step, 21.3881 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41476500 1916.1967 10309.3235 6921.7969 80.9602 -68142.2242 -496.5946 0.0000 0.0000 21779.4413 -27631.1001 307.7763 -49410.5414 -27465.2034 308.4499 -211.2666 -192.8611 312859.2289 10.8487 10.6788 PRESSURE: 41477000 -421.458 130.575 -177.631 130.575 -70.9105 -33.3827 -177.631 -33.3827 -543.532 GPRESSURE: 41477000 -421.412 175.1 31.5527 153.959 28.1502 -107.199 -128.296 -117.818 -610.239 PRESSAVG: 41477000 14.0624 -48.548 -15.9548 -48.548 -2.88594 26.8393 -15.9548 26.8393 -0.909109 GPRESSAVG: 41477000 13.3469 -47.7864 -17.0444 -46.905 -3.09883 27.389 -18.7765 27.486 0.227128 TIMING: 41477000 CPU: 2795.61, 0.00896548/step Wall: 2795.61, 0.00896548/step, 21.2258 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41477000 1865.4644 10207.6951 6895.9268 73.3280 -67993.6551 -622.0091 0.0000 0.0000 22005.6321 -27567.6177 310.9727 -49573.2498 -27393.4807 308.6996 -345.3005 -334.5001 312342.5838 3.4224 3.4917 LDB: ============= START OF LOAD BALANCING ============== 2800.28 LDB: ============== END OF LOAD BALANCING =============== 2800.28 LDB: =============== DONE WITH MIGRATION ================ 2800.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2800.65 LDB: Largest compute 2580 load 0.037677 is 12.5% of average load 0.302605 LDB: Average compute 0.011327 is 3.7% of average load 0.302605 LDB: TIME 2800.65 LOAD: AVG 0.302605 MAX 0.328038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2800.65 LOAD: AVG 0.302605 MAX 0.328038 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2800.65 LOAD: AVG 0.302605 MAX 0.320235 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2800.66 LDB: =============== DONE WITH MIGRATION ================ 2800.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41477500 -165.261 180.732 291.344 180.732 -290.102 -205.689 291.344 -205.689 -244.985 GPRESSURE: 41477500 -178.413 138.804 383.727 155.669 -281.694 -232.003 214.244 -213.222 -180.881 PRESSAVG: 41477500 -8.58935 -20.6657 -16.1208 -20.6657 24.7323 -69.6818 -16.1208 -69.6818 4.47944 GPRESSAVG: 41477500 -8.04136 -19.4603 -14.382 -20.7095 23.6293 -69.6307 -17.1985 -70.2586 4.37375 TIMING: 41477500 CPU: 2800.15, 0.00908102/step Wall: 2800.15, 0.00908101/step, 21.498 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41477500 1888.7805 10357.8481 6871.7951 76.2351 -67841.9323 -598.1285 0.0000 0.0000 21913.7579 -27331.6442 309.6744 -49245.4021 -27154.1721 309.5520 -233.4493 -213.6625 311786.8906 6.8741 6.6539 PRESSURE: 41478000 -116.895 10.5837 121.722 10.5837 -418.019 37.0644 121.722 37.0644 255.21 GPRESSURE: 41478000 -101.739 -173.054 -109.016 72.4861 -309.926 134.612 -32.7317 -224.893 200.041 PRESSAVG: 41478000 -35.4057 -48.7209 6.24416 -48.7209 72.2544 21.8841 6.24416 21.8841 -9.12349 GPRESSAVG: 41478000 -35.8293 -49.2441 4.937 -48.5835 70.7574 21.3974 7.98603 23.5353 -8.76491 TIMING: 41478000 CPU: 2804.71, 0.00910584/step Wall: 2804.71, 0.00910584/step, 21.5555 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41478000 1893.4622 10507.2222 6879.6411 79.3979 -67639.7155 -541.1046 0.0000 0.0000 21933.5854 -26887.5112 309.9546 -48821.0966 -26715.3626 311.2127 -93.2348 -70.5414 311612.6605 9.2417 8.7211 PRESSURE: 41478500 -125.008 -88.5595 -325.864 -88.5595 -705.807 203.952 -325.864 203.952 55.9064 GPRESSURE: 41478500 -7.58908 -21.2765 -251.799 -168.129 -655.002 109.838 -381.119 248.274 -40.1712 PRESSAVG: 41478500 -16.9448 -17.695 61.9507 -17.695 12.1688 -5.05258 61.9507 -5.05258 19.5489 GPRESSAVG: 41478500 -14.2497 -18.8723 60.5081 -17.6731 12.6899 -4.75006 63.3531 -6.25311 17.7984 TIMING: 41478500 CPU: 2809.25, 0.00908901/step Wall: 2809.25, 0.00908901/step, 21.5145 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41478500 1854.0391 10463.5105 6882.4153 79.9200 -67673.7432 -706.2006 0.0000 0.0000 21905.6207 -27194.4382 309.5594 -49100.0589 -27016.0436 311.2861 -258.3029 -234.2541 311656.4646 4.9243 5.4128 LDB: ============= START OF LOAD BALANCING ============== 2814.84 LDB: ============== END OF LOAD BALANCING =============== 2814.84 LDB: =============== DONE WITH MIGRATION ================ 2814.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2815.2 LDB: Largest compute 2581 load 0.040203 is 13.3% of average load 0.301508 LDB: Average compute 0.011327 is 3.8% of average load 0.301508 LDB: TIME 2815.2 LOAD: AVG 0.301508 MAX 0.324706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2815.21 LOAD: AVG 0.301508 MAX 0.324706 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2815.21 LOAD: AVG 0.301508 MAX 0.319458 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2815.21 LDB: =============== DONE WITH MIGRATION ================ 2815.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41479000 -753.733 -16.2032 440.988 -16.2032 -203.813 218.325 440.988 218.325 -358.507 GPRESSURE: 41479000 -772.073 37.8028 522.315 28.9366 -51.7467 192.404 457.011 255.064 -366.612 PRESSAVG: 41479000 -35.6813 1.17896 -18.0707 1.17896 26.1435 -1.25518 -18.0707 -1.25518 -2.17327 GPRESSAVG: 41479000 -36.4877 0.96037 -19.3033 1.78643 25.5429 -3.8095 -18.0596 -0.397884 -1.09737 TIMING: 41479000 CPU: 2813.81, 0.00912175/step Wall: 2813.81, 0.00912175/step, 21.5907 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41479000 1921.8460 10510.9465 6893.1169 88.4572 -67822.2489 -636.7030 0.0000 0.0000 21943.7192 -27100.8660 310.0978 -49044.5852 -26928.8520 311.0763 -438.6846 -396.8108 311160.3387 -3.9037 -4.0141 PRESSURE: 41479500 -92.9121 -5.9485 -250.717 -5.9485 -718.353 0.307559 -250.717 0.307559 -399.708 GPRESSURE: 41479500 -119.332 -107.941 -121.978 21.2708 -543.772 -60.5213 -284.017 240.514 -500.892 PRESSAVG: 41479500 -48.8838 7.69203 -15.0737 7.69203 35.3907 -0.805134 -15.0737 -0.805134 -4.28345 GPRESSAVG: 41479500 -49.5337 7.64299 -14.8937 6.90602 34.9595 0.291426 -15.601 0.298348 -4.55161 TIMING: 41479500 CPU: 2818.36, 0.00908872/step Wall: 2818.36, 0.00908872/step, 21.5112 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41479500 1821.2124 10442.4721 6885.6583 82.5037 -67683.6328 -825.1906 0.0000 0.0000 21994.1489 -27282.8279 310.8104 -49276.9768 -27106.3673 310.0475 -403.6579 -387.9987 310911.5706 -5.9255 -6.3753 WRITING COORDINATES TO DCD FILE AT STEP 41480000 WRITING COORDINATES TO RESTART FILE AT STEP 41480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41480000 115.406 459.178 315.997 459.178 -40.9166 326.706 315.997 326.706 288.607 GPRESSURE: 41480000 -104.911 187.765 251.995 169.461 176.12 251.917 371.471 198.115 296.735 PRESSAVG: 41480000 14.1671 24.7719 29.5975 24.7719 9.63989 41.4824 29.5975 41.4824 -28.0062 GPRESSAVG: 41480000 14.4809 24.2117 28.4722 22.6805 10.4772 41.6164 31.9156 41.4536 -27.5751 TIMING: 41480000 CPU: 2822.95, 0.00917947/step Wall: 2822.95, 0.00917947/step, 21.7248 hours remaining, 3653.804688 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: 41480000 1846.5339 10305.9654 6866.2103 81.4145 -67712.9873 -688.4528 0.0000 0.0000 22226.1783 -27075.1377 314.0893 -49301.3160 -26893.9856 310.7558 121.0319 122.6481 311938.9399 -1.3997 -0.8723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41480000 PRESSURE: 41480500 56.8911 -562.137 -196.781 -562.137 128.741 -139.433 -196.781 -139.433 42.1632 GPRESSURE: 41480500 82.5414 -344.231 -200.766 -529.744 186.934 -270.803 -105.265 -106.153 16.4203 PRESSAVG: 41480500 0.471407 -7.41475 20.8069 -7.41475 46.3372 -58.5441 20.8069 -58.5441 3.83333 GPRESSAVG: 41480500 0.490678 -5.91176 21.0037 -6.84087 43.9917 -59.5588 21.2947 -60.4772 3.17849 TIMING: 41480500 CPU: 2827.5, 0.00911614/step Wall: 2827.5, 0.00911614/step, 21.5736 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41480500 1862.9327 10376.5666 6944.1611 88.9387 -67672.4101 -644.4860 0.0000 0.0000 22092.1914 -26952.1056 312.1959 -49044.2970 -26778.8423 311.8359 75.9319 95.2985 310668.9832 16.8807 15.8870 LDB: ============= START OF LOAD BALANCING ============== 2829.45 LDB: ============== END OF LOAD BALANCING =============== 2829.45 LDB: =============== DONE WITH MIGRATION ================ 2829.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2829.82 LDB: Largest compute 2506 load 0.037722 is 12.5% of average load 0.302404 LDB: Average compute 0.011362 is 3.8% of average load 0.302404 LDB: TIME 2829.82 LOAD: AVG 0.302404 MAX 0.329785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2829.82 LOAD: AVG 0.302404 MAX 0.329785 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2829.82 LOAD: AVG 0.302404 MAX 0.320364 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2829.82 LDB: =============== DONE WITH MIGRATION ================ 2829.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 41481000 -77.797 -693.619 45.5609 -693.619 -209.071 200.381 45.5609 200.381 -362.499 GPRESSURE: 41481000 30.4882 -788.24 25.0221 -490.245 -169.658 204.913 -91.8977 284.594 -432.061 PRESSAVG: 41481000 -87.0608 -7.03513 21.8658 -7.03513 19.7276 -76.7971 21.8658 -76.7971 7.82622 GPRESSAVG: 41481000 -88.4525 -8.62785 24.7314 -6.30255 19.1039 -76.7443 21.9196 -78.3779 9.20349 TIMING: 41481000 CPU: 2832.07, 0.00913853/step Wall: 2832.07, 0.00913853/step, 21.6253 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41481000 1844.7187 10376.2452 6910.7451 81.7444 -68004.1718 -482.6446 0.0000 0.0000 22127.4241 -27145.9389 312.6938 -49273.3630 -26972.7489 311.5801 -216.4557 -190.4101 311567.0034 -19.8356 -20.0484 PRESSURE: 41481500 -610.839 52.9804 31.4763 52.9804 180.061 -322.884 31.4763 -322.884 124.751 GPRESSURE: 41481500 -378.477 40.208 289.729 -98.2723 21.2611 -167.092 -196.767 -425.391 106.548 PRESSAVG: 41481500 5.80551 -66.6483 -55.3968 -66.6483 -11.4881 -5.91629 -55.3968 -5.91629 8.5965 GPRESSAVG: 41481500 5.52273 -67.1482 -54.3742 -67.9412 -9.88832 -7.90773 -54.7465 -4.84777 9.44259 TIMING: 41481500 CPU: 2836.66, 0.00917593/step Wall: 2836.66, 0.00917593/step, 21.7125 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41481500 1865.6477 10370.7301 6912.1487 76.0370 -67767.4583 -652.8641 0.0000 0.0000 21876.1212 -27319.6377 309.1425 -49195.7589 -27151.7411 310.3260 -102.0087 -83.5558 310820.5567 0.9713 1.6923 PRESSURE: 41482000 111.948 47.8871 50.5509 47.8871 148.976 -153.944 50.5509 -153.944 339.978 GPRESSURE: 41482000 162.265 18.6768 136.523 202.041 135.909 -215.401 -40.3249 109.797 389.233 PRESSAVG: 41482000 46.381 8.72464 22.0723 8.72464 2.05997 22.3927 22.0723 22.3927 10.6769 GPRESSAVG: 41482000 45.4111 8.50657 21.4773 8.00618 2.09279 23.8212 22.7015 22.8885 11.6481 TIMING: 41482000 CPU: 2841.22, 0.00911516/step Wall: 2841.22, 0.00911516/step, 21.5675 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41482000 1806.4106 10426.5285 6916.4714 85.3259 -67871.8465 -443.9987 0.0000 0.0000 21819.8316 -27261.2773 308.3471 -49081.1088 -27095.5236 309.3459 200.3009 229.1356 311371.3446 19.7060 19.7173 LDB: ============= START OF LOAD BALANCING ============== 2844.08 LDB: ============== END OF LOAD BALANCING =============== 2844.08 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2844.08 LDB: ============= START OF LOAD BALANCING ============== 2844.45 LDB: Largest compute 104 load 0.036466 is 12.1% of average load 0.301995 LDB: Average compute 0.011345 is 3.8% of average load 0.301995 LDB: TIME 2844.45 LOAD: AVG 0.301995 MAX 0.342664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2844.45 LOAD: AVG 0.301995 MAX 0.342664 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2844.46 LOAD: AVG 0.301995 MAX 0.319658 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2844.46 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2844.46 PRESSURE: 41482500 65.3376 20.6827 140.375 20.6827 119.269 22.1624 140.375 22.1624 -357.158 GPRESSURE: 41482500 150.738 278.794 417.146 69.6129 176.622 -23.3364 -8.27179 139.825 -424.967 PRESSAVG: 41482500 20.3161 -53.7675 23.1818 -53.7675 -3.0792 -35.624 23.1818 -35.624 17.0944 GPRESSAVG: 41482500 21.5532 -54.1656 23.5788 -51.0003 -3.42218 -35.6509 24.0837 -37.085 16.8938 TIMING: 41482500 CPU: 2845.76, 0.00908808/step Wall: 2845.76, 0.00908808/step, 21.5021 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41482500 1823.1555 10396.7521 6937.5084 79.6725 -67526.3613 -797.4026 0.0000 0.0000 21738.0768 -27348.5987 307.1917 -49086.6755 -27177.5813 309.5412 -57.5172 -32.5356 311380.5233 11.4438 11.6749 PRESSURE: 41483000 319.8 -197.296 51.0644 -197.296 706.845 -112.589 51.0644 -112.589 322.947 GPRESSURE: 41483000 323.191 -221.951 203.642 -154.934 542.768 38.8728 137.817 -201.914 463.741 PRESSAVG: 41483000 21.8733 28.5623 -7.25541 28.5623 21.5869 20.59 -7.25541 20.59 9.24761 GPRESSAVG: 41483000 21.4959 29.4657 -4.22922 26.2734 22.1995 19.3199 -5.50672 20.6953 8.65257 TIMING: 41483000 CPU: 2850.26, 0.00898493/step Wall: 2850.26, 0.00898493/step, 21.2569 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41483000 1887.3835 10468.3943 6857.6778 74.2931 -67686.1357 -613.5110 0.0000 0.0000 21985.2496 -27026.6484 310.6847 -49011.8980 -26854.9663 310.2620 449.8641 443.2329 310885.0109 17.5693 17.4493 PRESSURE: 41483500 -524.388 -289.684 91.8592 -289.684 183.596 100.33 91.8592 100.33 560.757 GPRESSURE: 41483500 -408.609 -120.977 252.044 -238.344 233.26 212.857 111.473 19.421 420.861 PRESSAVG: 41483500 10.5415 -95.9909 -22.273 -95.9909 17.708 -4.61321 -22.273 -4.61321 -14.4739 GPRESSAVG: 41483500 11.5607 -94.268 -23.9186 -96.091 18.365 -4.27634 -23.7217 -4.86778 -15.4923 TIMING: 41483500 CPU: 2854.79, 0.00907015/step Wall: 2854.79, 0.00907015/step, 21.4572 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41483500 1928.9928 10337.4224 6879.8732 80.1567 -67738.8477 -639.3437 0.0000 0.0000 22069.0163 -27082.7299 311.8684 -49151.7462 -26912.3206 310.7164 73.3215 81.8375 310443.6689 4.5919 4.8111 LDB: ============= START OF LOAD BALANCING ============== 2858.56 LDB: ============== END OF LOAD BALANCING =============== 2858.56 LDB: =============== DONE WITH MIGRATION ================ 2858.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2858.92 LDB: Largest compute 2506 load 0.036849 is 12.2% of average load 0.301392 LDB: Average compute 0.011312 is 3.8% of average load 0.301392 LDB: TIME 2858.92 LOAD: AVG 0.301392 MAX 0.325768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2858.92 LOAD: AVG 0.301392 MAX 0.325768 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2858.92 LOAD: AVG 0.301392 MAX 0.319117 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2858.93 LDB: =============== DONE WITH MIGRATION ================ 2858.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 41484000 18.2624 165.814 29.4377 165.814 139.334 116.195 29.4377 116.195 -198.022 GPRESSURE: 41484000 78.7586 210.401 11.9727 240.801 175.252 174.625 119.244 111.484 -213.233 PRESSAVG: 41484000 58.6532 12.9463 46.8376 12.9463 -49.3873 -40.5357 46.8376 -40.5357 -11.5244 GPRESSAVG: 41484000 58.636 12.7308 46.9293 15.27 -49.0632 -40.1354 44.684 -38.4399 -10.9923 TIMING: 41484000 CPU: 2859.33, 0.0090775/step Wall: 2859.33, 0.00907751/step, 21.4733 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41484000 1868.7043 10299.0331 6853.2180 77.5252 -67651.6330 -708.8790 0.0000 0.0000 22140.8471 -27121.1843 312.8835 -49262.0314 -26949.5044 311.0791 -13.4750 13.5927 309957.2819 -0.7528 -0.4732 PRESSURE: 41484500 -157.761 -142.784 -285.248 -142.784 -422.424 175.313 -285.248 175.313 -399.166 GPRESSURE: 41484500 12.136 -64.9464 -391.08 -215.038 -524.423 189.699 -244.337 143.133 -459.104 PRESSAVG: 41484500 106.852 -11.0204 -10.6777 -11.0204 -12.0695 52.8125 -10.6777 52.8125 12.464 GPRESSAVG: 41484500 106.459 -11.3272 -12.8041 -10.8029 -11.2645 52.5868 -12.5566 50.2204 12.3866 TIMING: 41484500 CPU: 2863.84, 0.00902407/step Wall: 2863.84, 0.00902407/step, 21.3457 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41484500 1939.9210 10459.5684 6868.9407 86.1836 -67676.7220 -633.5600 0.0000 0.0000 22071.0460 -26884.6223 311.8971 -48955.6683 -26716.9521 311.5951 -326.4502 -323.7970 311260.4938 35.7489 35.8602 WRITING COORDINATES TO DCD FILE AT STEP 41485000 WRITING COORDINATES TO RESTART FILE AT STEP 41485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41485000 -414.167 -224.255 63.3096 -224.255 200.119 -247.756 63.3096 -247.756 -484.028 GPRESSURE: 41485000 -379.454 13.0522 3.91201 -84.571 182.911 -273.38 -100.249 -145.139 -439.952 PRESSAVG: 41485000 -3.42619 -10.975 -9.24738 -10.975 -39.6243 49.7401 -9.24738 49.7401 7.02346 GPRESSAVG: 41485000 -4.14722 -12.9249 -9.73819 -10.7694 -38.8639 49.5144 -7.71055 51.7311 7.2795 TIMING: 41485000 CPU: 2868.38, 0.00906804/step Wall: 2868.38, 0.00906804/step, 21.4484 hours remaining, 3653.804688 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: 41485000 1852.0096 10582.3096 6873.3875 78.4329 -67493.0026 -803.6753 0.0000 0.0000 22014.1655 -26896.3728 311.0933 -48910.5383 -26723.1894 311.5588 -232.6922 -212.1650 311366.3527 -12.0090 -11.9105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41485000 LDB: ============= START OF LOAD BALANCING ============== 2873.04 LDB: ============== END OF LOAD BALANCING =============== 2873.04 LDB: =============== DONE WITH MIGRATION ================ 2873.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2873.41 LDB: Largest compute 2506 load 0.035700 is 11.8% of average load 0.302597 LDB: Average compute 0.011341 is 3.7% of average load 0.302597 LDB: TIME 2873.41 LOAD: AVG 0.302597 MAX 0.328763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2873.41 LOAD: AVG 0.302597 MAX 0.328763 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2873.41 LOAD: AVG 0.302597 MAX 0.320341 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2873.42 LDB: =============== DONE WITH MIGRATION ================ 2873.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 41485500 -408.721 51.6941 283.184 51.6941 411.492 176.284 283.184 176.284 11.9356 GPRESSURE: 41485500 -139.726 203.665 103.479 -137.202 259.224 122.493 332.979 170.857 -66.4697 PRESSAVG: 41485500 -19.1033 -49.4663 56.1539 -49.4663 23.9033 63.1412 56.1539 63.1412 7.80699 GPRESSAVG: 41485500 -18.1426 -45.7077 53.9266 -47.7007 24.1925 62.8262 57.1002 64.0302 9.93853 TIMING: 41485500 CPU: 2872.92, 0.0090942/step Wall: 2872.92, 0.0090942/step, 21.509 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41485500 1955.0094 10395.2150 6881.6472 76.2594 -67320.0315 -749.0981 0.0000 0.0000 22033.3872 -26727.6115 311.3649 -48760.9988 -26553.8593 311.1961 4.9020 17.6759 311093.7353 4.2023 5.3295 PRESSURE: 41486000 -448.345 -249.164 -66.838 -249.164 -377.396 311.49 -66.838 311.49 -330.609 GPRESSURE: 41486000 -447.704 -283.774 -25.2398 -161.868 -211.164 266.684 131.75 165.097 -458.317 PRESSAVG: 41486000 -10.8169 16.449 32.999 16.449 69.0355 -2.3236 32.999 -2.3236 -6.77547 GPRESSAVG: 41486000 -11.7189 13.3796 31.0888 16.2305 69.9117 -1.48423 35.6517 -1.40142 -8.27872 TIMING: 41486000 CPU: 2877.51, 0.00916929/step Wall: 2877.51, 0.00916929/step, 21.6854 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41486000 1916.9774 10364.4537 6873.2009 81.0394 -67482.8301 -766.8540 0.0000 0.0000 22124.2963 -26889.7162 312.6496 -49014.0125 -26717.6939 312.5097 -385.4499 -372.3951 310400.6341 17.1477 16.6380 PRESSURE: 41486500 -426.945 91.5938 346.725 91.5938 -392.259 -74.4256 346.725 -74.4256 -911.272 GPRESSURE: 41486500 -354.065 -86.888 267.205 66.637 -420.719 -74.712 172.427 -22.9321 -850.232 PRESSAVG: 41486500 -52.4277 -75.0483 -27.3007 -75.0483 1.40218 53.5338 -27.3007 53.5338 -31.4306 GPRESSAVG: 41486500 -51.7153 -71.6481 -27.5131 -76.1414 0.729075 52.7939 -28.6323 53.2847 -31.5729 TIMING: 41486500 CPU: 2882.07, 0.00912619/step Wall: 2882.07, 0.00912619/step, 21.5822 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41486500 1905.1904 10324.4392 6922.0231 77.4790 -67380.0769 -780.4176 0.0000 0.0000 21992.1927 -26939.1700 310.7828 -48931.3628 -26764.2804 312.3487 -576.8255 -541.6721 311851.3354 -27.4854 -27.5197 LDB: ============= START OF LOAD BALANCING ============== 2887.67 LDB: ============== END OF LOAD BALANCING =============== 2887.67 LDB: =============== DONE WITH MIGRATION ================ 2887.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2888.04 LDB: Largest compute 2492 load 0.036979 is 12.3% of average load 0.299827 LDB: Average compute 0.011297 is 3.8% of average load 0.299827 LDB: TIME 2888.04 LOAD: AVG 0.299827 MAX 0.327081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2888.04 LOAD: AVG 0.299827 MAX 0.327081 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2888.05 LOAD: AVG 0.299827 MAX 0.317718 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2888.05 LDB: =============== DONE WITH MIGRATION ================ 2888.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 41487000 -197.014 331.321 -481.425 331.321 71.7458 277.681 -481.425 277.681 -80.6082 GPRESSURE: 41487000 -93.3945 117.987 -244.562 348.717 111.272 505.949 -264.162 196.699 -85.3361 PRESSAVG: 41487000 -6.27196 9.97064 -20.152 9.97064 29.0379 -13.8572 -20.152 -13.8572 21.5694 GPRESSAVG: 41487000 -6.9369 10.4727 -18.8383 11.4426 29.9828 -13.6864 -18.1789 -14.6007 21.759 TIMING: 41487000 CPU: 2886.65, 0.00915876/step Wall: 2886.65, 0.00915876/step, 21.6579 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41487000 1860.0442 10176.3674 6919.1498 77.4181 -67645.2400 -587.8198 0.0000 0.0000 22111.7754 -27088.3050 312.4727 -49200.0804 -26915.5074 310.6236 -68.6254 -22.4862 311361.3484 14.7784 14.9350 PRESSURE: 41487500 -96.1133 -29.2056 2.82407 -29.2056 -285.915 -228.942 2.82407 -228.942 -316.12 GPRESSURE: 41487500 12.1121 124.06 -64.3993 110.159 -334.152 -211.128 172.305 -173.988 -317.238 PRESSAVG: 41487500 -16.5589 -6.48737 -1.00787 -6.48737 51.1152 -5.20232 -1.00787 -5.20232 21.0005 GPRESSAVG: 41487500 -17.328 -8.46784 -0.394944 -6.19831 50.2651 -4.16777 -0.916839 -5.12316 24.4897 TIMING: 41487500 CPU: 2891.16, 0.00903073/step Wall: 2891.16, 0.00903073/step, 21.3539 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41487500 1899.6255 10244.0391 6972.5241 84.3959 -67802.9952 -664.8903 0.0000 0.0000 22048.8511 -27218.4497 311.5834 -49267.3008 -27041.7221 309.8965 -232.7161 -213.0928 310550.5083 18.5189 19.1423 PRESSURE: 41488000 180.777 -370.021 167.431 -370.021 711.903 361.45 167.431 361.45 361.913 GPRESSURE: 41488000 163.08 -459.775 120.809 -417.6 856.369 226.032 120.385 326.124 274.462 PRESSAVG: 41488000 -66.7115 -0.577398 17.4985 -0.577398 63.2021 55.0406 17.4985 55.0406 38.5226 GPRESSAVG: 41488000 -67.7858 1.09051 18.2495 0.14456 64.3874 55.905 15.9873 52.7837 37.3656 TIMING: 41488000 CPU: 2895.72, 0.00910864/step Wall: 2895.72, 0.00910864/step, 21.5369 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41488000 1870.7939 10379.0136 6921.9522 97.0312 -67746.0507 -586.3817 0.0000 0.0000 21873.4561 -27190.1854 309.1049 -49063.6415 -27022.7686 309.9732 418.1976 431.3035 310504.2613 11.6711 11.3224 PRESSURE: 41488500 241.215 -38.089 -161.188 -38.089 -23.8306 -71.62 -161.188 -71.62 479.538 GPRESSURE: 41488500 217.018 89.0702 -53.8278 -29.0281 190.577 26.5907 -96.0524 -15.3668 368.495 PRESSAVG: 41488500 -13.8608 1.42769 14.9542 1.42769 93.1492 9.45395 14.9542 9.45395 3.93283 GPRESSAVG: 41488500 -12.5595 -0.0873581 13.6305 1.66671 91.7887 9.37026 15.5716 11.3305 3.90239 TIMING: 41488500 CPU: 2900.28, 0.009126/step Wall: 2900.28, 0.009126/step, 21.5767 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41488500 1864.5402 10321.6196 7011.7456 86.7059 -68129.4350 -461.2738 0.0000 0.0000 21972.8340 -27333.2636 310.5092 -49306.0976 -27154.9233 309.6542 232.3077 258.6968 310480.1799 27.7404 27.7105 LDB: ============= START OF LOAD BALANCING ============== 2902.23 LDB: ============== END OF LOAD BALANCING =============== 2902.23 LDB: =============== DONE WITH MIGRATION ================ 2902.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2902.6 LDB: Largest compute 2505 load 0.035920 is 11.9% of average load 0.301318 LDB: Average compute 0.011342 is 3.8% of average load 0.301318 LDB: TIME 2902.6 LOAD: AVG 0.301318 MAX 0.323872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2902.6 LOAD: AVG 0.301318 MAX 0.323872 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2902.6 LOAD: AVG 0.301318 MAX 0.319233 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2902.6 LDB: =============== DONE WITH MIGRATION ================ 2902.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 41489000 -181.19 -39.8984 -324.789 -39.8984 -126.884 -101.411 -324.789 -101.411 -596.767 GPRESSURE: 41489000 -77.5249 -58.682 -325.025 -76.4264 -96.9459 -141.897 -78.3665 62.4241 -659.372 PRESSAVG: 41489000 2.09762 -35.4541 39.9126 -35.4541 54.3606 69.2553 39.9126 69.2553 -10.5366 GPRESSAVG: 41489000 1.94606 -34.7508 39.5154 -35.132 55.474 69.9054 40.532 70.6769 -8.64545 TIMING: 41489000 CPU: 2904.8, 0.009035/step Wall: 2904.8, 0.009035/step, 21.3602 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41489000 1858.9855 10468.1506 6947.5838 93.1671 -67873.6898 -595.9053 0.0000 0.0000 21932.0336 -27169.6745 309.9326 -49101.7081 -26998.4220 309.9721 -301.6136 -277.9475 311128.7957 15.3072 16.2582 PRESSURE: 41489500 962.068 -93.9658 234.393 -93.9658 210.065 -159.847 234.393 -159.847 297.241 GPRESSURE: 41489500 978.279 -52.1178 189.703 -14.6109 221.047 -116.372 88.1705 -204.149 253.511 PRESSAVG: 41489500 -46.5674 -7.32454 4.59127 -7.32454 57.6714 -5.75767 4.59127 -5.75767 -7.12518 GPRESSAVG: 41489500 -47.4132 -8.42544 5.35201 -5.56706 57.7392 -5.99481 3.41688 -5.44352 -8.48053 TIMING: 41489500 CPU: 2909.29, 0.00898406/step Wall: 2909.29, 0.00898406/step, 21.2386 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41489500 1900.4258 10321.6510 6917.4413 81.3122 -67995.5375 -387.8013 0.0000 0.0000 21953.2862 -27209.2222 310.2330 -49162.5084 -27043.9746 309.2431 489.7914 484.2787 310756.5969 1.3263 0.6151 WRITING COORDINATES TO DCD FILE AT STEP 41490000 WRITING COORDINATES TO RESTART FILE AT STEP 41490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41490000 35.3351 -114.02 129.504 -114.02 141.495 18.72 129.504 18.72 632.811 GPRESSURE: 41490000 215.156 -122.101 158.365 -28.3265 60.2605 147.95 139.153 -232.805 567.296 PRESSAVG: 41490000 -22.1179 24.668 -48.709 24.668 -14.555 21.8958 -48.709 21.8958 -13.3488 GPRESSAVG: 41490000 -21.5641 27.1354 -49.9878 23.7079 -14.7439 21.8623 -47.0629 24.0692 -14.5459 TIMING: 41490000 CPU: 2913.84, 0.00908662/step Wall: 2913.84, 0.00908662/step, 21.4798 hours remaining, 3653.804688 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: 41490000 1869.6891 10210.1309 6882.3865 90.8895 -67914.5597 -453.7214 0.0000 0.0000 21862.2478 -27452.9371 308.9465 -49315.1850 -27268.6998 309.9893 269.8804 280.9043 310896.1871 -16.6739 -16.9513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41490000 LDB: ============= START OF LOAD BALANCING ============== 2916.72 LDB: ============== END OF LOAD BALANCING =============== 2916.72 LDB: =============== DONE WITH MIGRATION ================ 2916.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2917.09 LDB: Largest compute 280 load 0.038462 is 12.8% of average load 0.301580 LDB: Average compute 0.011323 is 3.8% of average load 0.301580 LDB: TIME 2917.09 LOAD: AVG 0.30158 MAX 0.329111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2917.1 LOAD: AVG 0.30158 MAX 0.329111 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2917.1 LOAD: AVG 0.30158 MAX 0.319622 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2917.1 LDB: =============== DONE WITH MIGRATION ================ 2917.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41490500 -14.3895 79.7243 216.201 79.7243 -371.686 395.124 216.201 395.124 -169.659 GPRESSURE: 41490500 -24.0275 99.7734 170.461 60.4579 -339.425 356.88 -81.2673 321.245 -40.96 PRESSAVG: 41490500 -17.8061 -0.611061 -45.0283 -0.611061 -63.5279 -16.5503 -45.0283 -16.5503 1.26266 GPRESSAVG: 41490500 -18.5616 -0.81406 -43.4788 -0.0330721 -61.6813 -16.664 -47.5628 -17.4664 0.772831 TIMING: 41490500 CPU: 2918.42, 0.00917952/step Wall: 2918.42, 0.00917952/step, 21.6981 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41490500 1880.6032 10208.5723 6879.0722 91.5623 -67783.4125 -724.8651 0.0000 0.0000 22093.8753 -27354.5925 312.2197 -49448.4678 -27184.7931 309.6876 -185.2449 -134.8041 310808.4062 -26.6905 -26.4900 PRESSURE: 41491000 -1075.46 241.647 237.844 241.647 -676.499 -83.0086 237.844 -83.0086 7.00176 GPRESSURE: 41491000 -769.976 -0.639599 202.337 236.426 -675.273 -2.23816 346.533 -160.581 -190.3 PRESSAVG: 41491000 6.68924 5.26131 -58.4038 5.26131 50.8974 16.5923 -58.4038 16.5923 15.5899 GPRESSAVG: 41491000 6.88905 4.30843 -57.4729 6.60143 50.6733 15.2358 -57.2821 17.6433 15.802 TIMING: 41491000 CPU: 2922.92, 0.00899636/step Wall: 2922.92, 0.00899636/step, 21.2639 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41491000 1896.5196 10259.3974 6925.1164 77.7931 -67666.5424 -568.6888 0.0000 0.0000 21960.9746 -27115.4300 310.3416 -49076.4046 -26946.4808 309.7009 -581.6526 -545.1831 311972.6501 24.3922 24.4548 PRESSURE: 41491500 -96.4056 -242.298 -46.3664 -242.298 -221.008 8.82064 -46.3664 8.82064 -28.0784 GPRESSURE: 41491500 9.59391 -405.262 125.311 -334.353 -252.209 27.6495 -323.406 188.454 -72.7651 PRESSAVG: 41491500 -24.0568 26.3141 -39.4135 26.3141 8.10573 -49.3358 -39.4135 -49.3358 -41.6859 GPRESSAVG: 41491500 -22.488 27.5205 -37.5487 26.0975 9.3227 -48.3172 -40.2555 -48.44 -40.3309 TIMING: 41491500 CPU: 2927.45, 0.00904766/step Wall: 2927.45, 0.00904766/step, 21.3839 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41491500 1898.8403 10405.4726 6902.3801 96.2620 -67730.8190 -710.4598 0.0000 0.0000 21896.3710 -27241.9529 309.4287 -49138.3239 -27080.0037 310.5131 -115.1639 -105.1266 310922.1651 -19.2123 -17.8321 LDB: ============= START OF LOAD BALANCING ============== 2931.21 LDB: ============== END OF LOAD BALANCING =============== 2931.21 LDB: =============== DONE WITH MIGRATION ================ 2931.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2931.57 LDB: Largest compute 104 load 0.037272 is 12.3% of average load 0.302589 LDB: Average compute 0.011378 is 3.8% of average load 0.302589 LDB: TIME 2931.58 LOAD: AVG 0.302589 MAX 0.325037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2931.58 LOAD: AVG 0.302589 MAX 0.325037 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2931.58 LOAD: AVG 0.302589 MAX 0.320742 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2931.58 LDB: =============== DONE WITH MIGRATION ================ 2931.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41492000 -320.999 130.738 -157.503 130.738 -550.935 173.557 -157.503 173.557 -511.76 GPRESSURE: 41492000 -261.699 41.1191 -34.2136 95.0656 -547.794 202.319 -201.389 8.92103 -463.165 PRESSAVG: 41492000 23.1907 16.3965 -11.261 16.3965 7.49606 2.00983 -11.261 2.00983 18.708 GPRESSAVG: 41492000 24.1778 15.8503 -12.3744 18.4073 7.33081 1.30659 -9.48056 1.43347 19.4754 TIMING: 41492000 CPU: 2931.96, 0.0090337/step Wall: 2931.96, 0.0090337/step, 21.3497 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41492000 1917.0886 10334.4655 6933.2083 84.0545 -67427.9286 -1055.4329 0.0000 0.0000 21990.5066 -27224.0380 310.7590 -49214.5446 -27051.9893 309.9345 -461.2313 -424.2192 310875.0957 16.4649 16.9947 PRESSURE: 41492500 106.783 170.946 -434.389 170.946 572.483 -272.88 -434.389 -272.88 146.976 GPRESSURE: 41492500 8.27817 107.111 -401.592 141.563 667.034 -278.58 -369.89 -265.042 206.45 PRESSAVG: 41492500 -32.6455 19.1575 -37.5679 19.1575 6.08317 -37.9709 -37.5679 -37.9709 -10.6444 GPRESSAVG: 41492500 -31.6562 21.0936 -37.3088 16.7661 8.04009 -39.4549 -38.0299 -35.6314 -8.77567 TIMING: 41492500 CPU: 2936.47, 0.00901121/step Wall: 2936.47, 0.00901121/step, 21.2952 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41492500 1852.1658 10395.4455 6895.1230 83.0241 -67920.1871 -583.2479 0.0000 0.0000 21894.9517 -27382.7249 309.4086 -49277.6767 -27220.3761 309.7223 275.4141 293.9206 310781.2423 -12.4023 -10.7972 PRESSURE: 41493000 -179.6 -110.805 -201.429 -110.805 -557.111 149.779 -201.429 149.779 -126.225 GPRESSURE: 41493000 -258.624 160.96 -88.8665 -168.067 -604.397 117.761 38.1279 69.4657 56.3512 PRESSAVG: 41493000 -51.3357 15.0284 -23.5101 15.0284 -6.59686 -6.14216 -23.5101 -6.14216 14.9339 GPRESSAVG: 41493000 -50.8067 14.1829 -22.8179 15.8174 -8.11073 -6.03522 -22.8801 -7.47119 15.6131 TIMING: 41493000 CPU: 2940.95, 0.00895612/step Wall: 2940.95, 0.00895612/step, 21.1638 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41493000 1850.9419 10332.3651 6836.9560 94.1436 -67699.6114 -649.0325 0.0000 0.0000 21766.1795 -27468.0578 307.5889 -49234.2374 -27300.9974 308.5846 -287.6452 -268.8897 310546.1479 -14.3329 -14.4348 LDB: ============= START OF LOAD BALANCING ============== 2945.6 LDB: ============== END OF LOAD BALANCING =============== 2945.6 LDB: =============== DONE WITH MIGRATION ================ 2945.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2945.96 LDB: Largest compute 2615 load 0.036084 is 12.0% of average load 0.301932 LDB: Average compute 0.011360 is 3.8% of average load 0.301932 LDB: TIME 2945.96 LOAD: AVG 0.301932 MAX 0.32549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2945.97 LOAD: AVG 0.301932 MAX 0.32549 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2945.97 LOAD: AVG 0.301932 MAX 0.319716 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2945.97 LDB: =============== DONE WITH MIGRATION ================ 2945.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41493500 203.551 -241.075 -65.2343 -241.075 138.419 330.579 -65.2343 330.579 278.479 GPRESSURE: 41493500 303.862 -132.144 -129.429 -167.768 269.82 369.624 84.1333 250.865 110.203 PRESSAVG: 41493500 66.5245 18.1778 20.3002 18.1778 -41.8669 -21.1164 20.3002 -21.1164 22.262 GPRESSAVG: 41493500 66.6926 17.3343 21.0319 14.184 -41.7355 -20.4092 20.2593 -20.5369 24.386 TIMING: 41493500 CPU: 2945.47, 0.00905418/step Wall: 2945.47, 0.00905418/step, 21.3943 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41493500 1838.0258 10280.9107 6874.7038 85.3679 -67522.5506 -702.1686 0.0000 0.0000 21788.8717 -27356.8394 307.9095 -49145.7110 -27184.0936 309.4132 206.8165 227.9618 310320.4725 15.6399 16.4477 PRESSURE: 41494000 -308.051 245.492 2.79714 245.492 -68.9013 -33.5641 2.79714 -33.5641 273.288 GPRESSURE: 41494000 -255.631 230.382 68.9978 11.3474 45.2364 -40.1843 -60.0842 194.5 174.658 PRESSAVG: 41494000 32.2237 -29.2717 -48.1873 -29.2717 4.44214 70.8887 -48.1873 70.8887 7.11852 GPRESSAVG: 41494000 31.086 -28.5992 -47.1177 -28.6195 5.19534 70.7819 -46.4915 72.2899 7.70124 TIMING: 41494000 CPU: 2950, 0.00904928/step Wall: 2950, 0.00904928/step, 21.3814 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41494000 1873.5485 10364.4336 6871.4763 79.4706 -67645.7584 -830.0411 0.0000 0.0000 21678.1300 -27608.7405 306.3446 -49286.8705 -27439.9161 309.2397 -34.5547 -11.9124 309318.9338 14.5948 14.6608 PRESSURE: 41494500 -962.309 -439.052 -19.3635 -439.052 106.652 246.478 -19.3635 246.478 -145.485 GPRESSURE: 41494500 -855.272 -548.285 -203.339 -402.022 221.174 262.643 99.495 427.041 -228.99 PRESSAVG: 41494500 -20.1862 4.0649 -73.7282 4.0649 23.6352 54.5062 -73.7282 54.5062 -28.0656 GPRESSAVG: 41494500 -19.3593 3.93047 -72.9716 3.70949 22.8336 54.5819 -74.0914 55.2603 -29.5981 TIMING: 41494500 CPU: 2954.51, 0.00902005/step Wall: 2954.51, 0.00902005/step, 21.3111 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41494500 1853.8434 10447.0017 6846.7738 87.1167 -67442.0209 -1017.2522 0.0000 0.0000 21851.2822 -27373.2554 308.7915 -49224.5376 -27198.4987 309.5459 -333.7137 -287.6961 309643.4581 -8.2056 -8.7079 LDB: ============= START OF LOAD BALANCING ============== 2960.07 LDB: ============== END OF LOAD BALANCING =============== 2960.07 LDB: =============== DONE WITH MIGRATION ================ 2960.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2960.44 LDB: Largest compute 136 load 0.036682 is 12.1% of average load 0.301973 LDB: Average compute 0.011344 is 3.8% of average load 0.301973 LDB: TIME 2960.44 LOAD: AVG 0.301973 MAX 0.340797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2960.44 LOAD: AVG 0.301973 MAX 0.340797 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2960.44 LOAD: AVG 0.301973 MAX 0.319728 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2960.45 LDB: =============== DONE WITH MIGRATION ================ 2960.45 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41495000 WRITING COORDINATES TO RESTART FILE AT STEP 41495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41495000 168.317 201.631 506.851 201.631 -84.9353 351.962 506.851 351.962 -226.357 GPRESSURE: 41495000 -27.8878 259.781 318.076 -25.3435 -20.6207 296.683 444.872 405.24 -117.419 PRESSAVG: 41495000 -59.0374 5.28591 -20.4674 5.28591 5.80104 46.9466 -20.4674 46.9466 1.0652 GPRESSAVG: 41495000 -59.7779 5.91128 -21.3583 7.18243 4.01667 49.3916 -22.9886 46.3903 0.230116 TIMING: 41495000 CPU: 2959.06, 0.00909596/step Wall: 2959.06, 0.00909596/step, 21.4892 hours remaining, 3653.804688 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: 41495000 1868.2005 10278.1461 6880.5046 81.2983 -67874.2998 -666.9439 0.0000 0.0000 22106.8546 -27326.2396 312.4031 -49433.0942 -27156.4708 309.0165 -47.6585 -55.3093 309549.2829 -17.3904 -18.5104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41495000 PRESSURE: 41495500 110.841 -148.884 388.994 -148.884 235.314 -126.787 388.994 -126.787 -353.547 GPRESSURE: 41495500 41.0612 -392.315 315.81 8.11804 325.142 -94.0146 91.3669 -265.915 -295.902 PRESSAVG: 41495500 -14.2957 20.2253 32.9531 20.2253 11.7457 48.8757 32.9531 48.8757 20.9621 GPRESSAVG: 41495500 -15.695 21.8471 33.6065 18.1482 9.71461 46.9728 32.5334 50.1431 22.1748 TIMING: 41495500 CPU: 2963.6, 0.00908658/step Wall: 2963.6, 0.00908658/step, 21.4658 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41495500 1869.7337 10404.7080 6893.6407 83.2314 -67959.3775 -629.6237 0.0000 0.0000 21842.9371 -27494.7501 308.6736 -49337.6873 -27316.8809 309.1666 -2.4639 23.4335 309754.8608 6.1374 5.3981 PRESSURE: 41496000 261.112 -133.872 -136.402 -133.872 -469.166 298.156 -136.402 298.156 270.304 GPRESSURE: 41496000 216.283 -103.083 -58.9427 -26.0961 -265.243 422.879 -264.395 253.046 225.367 PRESSAVG: 41496000 -11.6349 21.6993 -18.6873 21.6993 21.7743 21.9842 -18.6873 21.9842 -10.4902 GPRESSAVG: 41496000 -11.7772 22.4265 -19.1801 21.9952 23.3579 22.7025 -17.7491 21.3276 -10.3976 TIMING: 41496000 CPU: 2968.12, 0.00903573/step Wall: 2968.12, 0.00903573/step, 21.3444 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41496000 1869.3437 10243.3629 6872.1352 76.5840 -67753.4613 -627.5383 0.0000 0.0000 21904.0964 -27415.4774 309.5378 -49319.5738 -27242.4803 308.6756 20.7499 58.8024 310923.6668 -0.1169 0.3944 PRESSURE: 41496500 116.091 167.993 -353.861 167.993 -49.506 -53.5813 -353.861 -53.5813 -34.573 GPRESSURE: 41496500 168.039 267.472 -503.044 9.60945 -95.32 94.772 -233.19 -38.2977 -43.1732 PRESSAVG: 41496500 8.71185 -26.0362 -41.3174 -26.0362 -23.598 32.789 -41.3174 32.789 0.756018 GPRESSAVG: 41496500 10.2934 -28.1835 -41.4761 -26.8738 -23.9625 31.1864 -41.0641 32.509 2.52425 TIMING: 41496500 CPU: 2972.67, 0.00911297/step Wall: 2972.67, 0.00911297/step, 21.5256 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41496500 1902.6367 10293.0634 6915.3873 87.4352 -67688.8150 -647.2735 0.0000 0.0000 21722.9288 -27414.6372 306.9777 -49137.5660 -27243.5111 307.9341 10.6705 9.8485 311107.5564 -4.7100 -3.7150 LDB: ============= START OF LOAD BALANCING ============== 2974.62 LDB: ============== END OF LOAD BALANCING =============== 2974.62 LDB: =============== DONE WITH MIGRATION ================ 2974.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2974.98 LDB: Largest compute 2511 load 0.037897 is 12.6% of average load 0.301450 LDB: Average compute 0.011323 is 3.8% of average load 0.301450 LDB: TIME 2974.99 LOAD: AVG 0.30145 MAX 0.325938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2974.99 LOAD: AVG 0.30145 MAX 0.325938 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2974.99 LOAD: AVG 0.30145 MAX 0.31929 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2974.99 LDB: =============== DONE WITH MIGRATION ================ 2975 Info: useSync: 1 useProxySync: 0 PRESSURE: 41497000 -301.048 -236.92 -110.526 -236.92 -423.649 192.038 -110.526 192.038 301.148 GPRESSURE: 41497000 -192.716 -273.425 -5.54453 -18.279 -438.288 -19.7742 36.2686 128.901 157.962 PRESSAVG: 41497000 19.4598 -62.8641 5.48053 -62.8641 -2.55052 50.4247 5.48053 50.4247 26.5688 GPRESSAVG: 41497000 19.8488 -62.0608 6.33199 -60.7918 -3.12342 49.5991 2.3994 51.0249 26.9607 TIMING: 41497000 CPU: 2977.22, 0.00909368/step Wall: 2977.22, 0.00909368/step, 21.4788 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41497000 1832.6012 10274.4986 6881.9714 74.8596 -67591.1943 -687.6220 0.0000 0.0000 21776.8574 -27438.0281 307.7398 -49214.8854 -27268.3486 309.4299 -141.1831 -157.6808 312125.6391 14.4927 14.5620 PRESSURE: 41497500 -621.614 195.78 26.2216 195.78 -554.243 -85.6209 26.2216 -85.6209 -291.42 GPRESSURE: 41497500 -458.906 -14.9641 -112.232 260.44 -618.939 0.320942 -39.7402 -174.483 -303.154 PRESSAVG: 41497500 5.73651 -0.21226 -70.8605 -0.21226 -4.76355 65.7341 -70.8605 65.7341 2.59299 GPRESSAVG: 41497500 6.40634 0.954142 -71.1429 -1.45514 -4.66198 65.2717 -71.4711 67.2275 2.28622 TIMING: 41497500 CPU: 2981.75, 0.00905615/step Wall: 2981.75, 0.00905615/step, 21.3889 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41497500 1923.1956 10379.6163 6863.4828 75.3794 -68037.0717 -542.2761 0.0000 0.0000 21957.1629 -27380.5108 310.2878 -49337.6737 -27204.8452 309.2125 -489.0924 -460.3332 311495.6019 1.1886 1.3435 PRESSURE: 41498000 -332.939 255.101 63.3577 255.101 -276.074 -662.569 63.3577 -662.569 244.51 GPRESSURE: 41498000 -150.735 85.5596 100.681 191.745 -274.767 -564.295 200.218 -389.865 105.971 PRESSAVG: 41498000 -8.98059 17.8947 -14.8254 17.8947 -10.2004 29.4849 -14.8254 29.4849 5.58166 GPRESSAVG: 41498000 -8.43287 16.745 -15.8753 17.9947 -8.56499 29.0381 -16.0811 30.7122 5.28377 TIMING: 41498000 CPU: 2986.31, 0.00913057/step Wall: 2986.31, 0.00913057/step, 21.5634 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41498000 1896.8784 10417.2178 6889.5660 85.3562 -67935.2690 -645.9695 0.0000 0.0000 21971.3736 -27320.8466 310.4886 -49292.2202 -27146.1408 309.9624 -121.5012 -106.5102 310675.9135 -4.5331 -3.9047 LDB: ============= START OF LOAD BALANCING ============== 2989.16 LDB: ============== END OF LOAD BALANCING =============== 2989.16 LDB: =============== DONE WITH MIGRATION ================ 2989.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 2989.53 LDB: Largest compute 2616 load 0.036716 is 12.1% of average load 0.303707 LDB: Average compute 0.011357 is 3.7% of average load 0.303707 LDB: TIME 2989.53 LOAD: AVG 0.303707 MAX 0.336908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 2989.54 LOAD: AVG 0.303707 MAX 0.336908 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 2989.54 LOAD: AVG 0.303707 MAX 0.321589 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 2989.54 LDB: =============== DONE WITH MIGRATION ================ 2989.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41498500 -74.031 34.7736 -198.676 34.7736 7.71887 238.242 -198.676 238.242 545.723 GPRESSURE: 41498500 44.3099 -141.201 -155.949 241.923 -57.1479 337.293 -104.091 178.347 549.653 PRESSAVG: 41498500 -12.0081 -15.4111 -8.8371 -15.4111 -45.6589 57.2502 -8.8371 57.2502 -10.3934 GPRESSAVG: 41498500 -11.9541 -15.7597 -8.05769 -14.9903 -45.6788 56.7206 -9.97184 55.4956 -9.71371 TIMING: 41498500 CPU: 2990.83, 0.00902961/step Wall: 2990.83, 0.00902961/step, 21.3237 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41498500 1861.2475 10362.0275 6841.6229 81.1099 -67605.5920 -526.0458 0.0000 0.0000 21943.5334 -27042.0965 310.0952 -48985.6299 -26863.8565 311.0752 159.8037 178.9385 312438.4838 -22.6868 -22.4489 PRESSURE: 41499000 -221.585 -118.541 -530.9 -118.541 -59.3349 -0.533238 -530.9 -0.533238 -75.0477 GPRESSURE: 41499000 -234.441 -64.9644 -309.796 -230.133 -56.1741 186.951 -352.058 118.622 -47.905 PRESSAVG: 41499000 -13.1111 -16.1862 -38.4256 -16.1862 -29.7968 33.5124 -38.4256 33.5124 -46.6861 GPRESSAVG: 41499000 -12.2055 -16.2848 -36.6144 -18.0076 -27.1767 32.9232 -37.4999 34.6324 -48.0275 TIMING: 41499000 CPU: 2995.31, 0.00896688/step Wall: 2995.31, 0.00896687/step, 21.1743 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41499000 1842.4824 10295.3057 6920.9440 92.4225 -67766.7325 -529.1119 0.0000 0.0000 22018.0891 -27126.6009 311.1487 -49144.6900 -26948.1236 310.7080 -118.6557 -112.8401 311488.6619 -29.8647 -29.1366 PRESSURE: 41499500 180.766 387.139 261.814 387.139 330.441 -36.2216 261.814 -36.2216 -284.185 GPRESSURE: 41499500 215.691 312.489 288.102 38.0509 215.754 55.6658 23.0982 254.839 -128.237 PRESSAVG: 41499500 62.7511 31.7711 -47.2417 31.7711 22.1678 20.3379 -47.2417 20.3379 7.31875 GPRESSAVG: 41499500 63.7888 33.9492 -50.6418 32.1052 21.528 19.5446 -47.2711 22.6947 6.90381 TIMING: 41499500 CPU: 2999.83, 0.00902684/step Wall: 2999.83, 0.00902684/step, 21.3146 hours remaining, 3653.804688 MB of memory in use. ENERGY: 41499500 1897.2102 10359.1760 6933.4124 85.1337 -67752.7075 -559.0932 0.0000 0.0000 21907.1635 -27129.7050 309.5812 -49036.8684 -26964.7579 310.0507 75.6744 101.0693 310893.5947 30.7459 30.7402 LDB: ============= START OF LOAD BALANCING ============== 3003.57 LDB: ============== END OF LOAD BALANCING =============== 3003.57 LDB: =============== DONE WITH MIGRATION ================ 3003.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3003.93 LDB: Largest compute 2492 load 0.038873 is 12.8% of average load 0.303636 LDB: Average compute 0.011394 is 3.8% of average load 0.303636 LDB: TIME 3003.94 LOAD: AVG 0.303636 MAX 0.324049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3653.8 MB LDB: TIME 3003.94 LOAD: AVG 0.303636 MAX 0.324049 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: TIME 3003.94 LOAD: AVG 0.303636 MAX 0.32111 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3653.8 MB LDB: ============== END OF LOAD BALANCING =============== 3003.94 LDB: =============== DONE WITH MIGRATION ================ 3003.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41500000 352.995 279.398 -108.15 279.398 221.382 170.537 -108.15 170.537 -123.509 GPRESSURE: 41500000 294.389 62.7016 91.7088 180.795 196.673 -25.8123 -145.209 295.544 7.00954 PRESSAVG: 41500000 94.4491 -10.6312 -0.955624 -10.6312 6.34846 41.6606 -0.955624 41.6606 -11.9787 GPRESSAVG: 41500000 93.385 -11.3177 -0.564036 -10.0511 6.33293 41.5685 -0.639121 40.5361 -13.5965 TIMING: 41500000 CPU: 3004.34, 0.00902172/step Wall: 3004.34, 0.00902172/step, 21.3013 hours remaining, 3659.804688 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: 41500000 1887.3262 10279.4373 6831.7556 78.3350 -67995.3062 -379.4494 0.0000 0.0000 21978.0328 -27319.8687 310.5827 -49297.9015 -27141.8370 310.8320 150.2891 166.0239 310828.3915 29.6063 28.7072 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41500000 WRITING COORDINATES TO DCD FILE AT STEP 41500000 WRITING COORDINATES TO RESTART FILE AT STEP 41500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41500500 -537.634 78.275 -99.7492 78.275 -368.314 281.204 -99.7492 281.204 117.456 GPRESSURE: 41500500 -302.993 -52.7245 -159.996 17.7065 -449.722 314.87 -115.22 155.625 -12.5658 PRESSAVG: 41500500 44.2561 -61.791 4.1616 -61.791 -106.349 60.3007 4.1616 60.3007 -22.1486 GPRESSAVG: 41500500 45.9063 -62.3327 4.11004 -60.7454 -106.059 59.0548 3.68483 59.3509 -22.3151 TIMING: 41500500 CPU: 3008.85, 0.00902488/step Wall: 3008.85, 0.00902488/step, 21.3075 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41500500 1851.8599 10335.6952 6864.1633 76.7335 -67650.3264 -745.1166 0.0000 0.0000 22000.4398 -27266.5511 310.8993 -49266.9909 -27093.0264 310.5320 -262.8305 -255.0935 311762.0490 -28.0806 -27.4892 PRESSURE: 41501000 -31.8909 -215.48 -90.2314 -215.48 -66.9082 584.624 -90.2314 584.624 -429.544 GPRESSURE: 41501000 -22.6389 -333.248 -92.3292 -191.804 -152.25 587.362 -381.036 430.282 -354.485 PRESSAVG: 41501000 33.571 -45.4635 -15.1626 -45.4635 -95.0934 -36.7818 -15.1626 -36.7818 -25.0417 GPRESSAVG: 41501000 33.6758 -46.0262 -15.2681 -45.9536 -95.585 -37.5594 -13.9827 -36.2756 -22.8453 TIMING: 41501000 CPU: 3013.35, 0.00899125/step Wall: 3013.35, 0.00899125/step, 21.2269 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41501000 1863.6747 10384.2828 6907.6059 82.9391 -67670.2682 -824.6540 0.0000 0.0000 21781.1643 -27475.2555 307.8006 -49256.4198 -27302.8236 310.1711 -176.1145 -176.4580 311149.1071 -28.8547 -28.2515 LDB: ============= START OF LOAD BALANCING ============== 3018.02 LDB: ============== END OF LOAD BALANCING =============== 3018.02 LDB: =============== DONE WITH MIGRATION ================ 3018.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3018.38 LDB: Largest compute 104 load 0.037886 is 12.5% of average load 0.303042 LDB: Average compute 0.011372 is 3.8% of average load 0.303042 LDB: TIME 3018.39 LOAD: AVG 0.303042 MAX 0.331524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3018.39 LOAD: AVG 0.303042 MAX 0.331524 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3018.39 LOAD: AVG 0.303042 MAX 0.320285 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3018.39 LDB: =============== DONE WITH MIGRATION ================ 3018.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41501500 -533.28 -186.894 -201.008 -186.894 -1100.1 -178.754 -201.008 -178.754 328.766 GPRESSURE: 41501500 -496.326 -243.644 -314.738 -276.726 -935.067 -229.071 -265.257 -163.368 209.228 PRESSAVG: 41501500 -27.4668 -18.3642 -27.9432 -18.3642 -32.9546 30.0214 -27.9432 30.0214 -23.4098 GPRESSAVG: 41501500 -26.1163 -17.5595 -27.906 -19.9614 -33.9076 30.5764 -27.402 28.6972 -23.0452 TIMING: 41501500 CPU: 3017.9, 0.00911237/step Wall: 3017.9, 0.00911237/step, 21.5115 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41501500 1897.2725 10457.0630 6874.4464 78.9131 -67561.9562 -847.9280 0.0000 0.0000 21958.3919 -27143.7973 310.3051 -49102.1892 -26970.1881 309.4418 -434.8721 -407.3882 312201.5152 -27.9437 -27.6897 PRESSURE: 41502000 -451.69 -202.196 -46.9692 -202.196 219.928 85.3236 -46.9692 85.3236 -317.334 GPRESSURE: 41502000 -410.775 -193.236 181.912 -177.105 129.197 162.508 43.2194 276.461 -145.302 PRESSAVG: 41502000 -6.68458 -41.5271 -24.596 -41.5271 -14.4187 53.4807 -24.596 53.4807 19.3066 GPRESSAVG: 41502000 -8.74916 -43.255 -24.9633 -39.9364 -14.8165 54.8024 -26.6781 53.9965 19.9827 TIMING: 41502000 CPU: 3022.42, 0.00904381/step Wall: 3022.42, 0.00904381/step, 21.3484 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41502000 1893.4951 10432.5506 6928.5663 78.9684 -67931.3495 -623.9930 0.0000 0.0000 21793.4347 -27428.3274 307.9740 -49221.7621 -27264.6773 309.1450 -183.0318 -142.2932 311396.5996 -0.5989 -1.1943 PRESSURE: 41502500 -306.264 -25.0033 79.2543 -25.0033 330.754 302.597 79.2543 302.597 180.984 GPRESSURE: 41502500 -191.318 -14.0137 5.50281 -170.074 260.495 369.952 196.036 251.799 187.378 PRESSAVG: 41502500 -17.8894 8.87598 37.4914 8.87598 9.68121 8.70738 37.4914 8.70738 -11.6618 GPRESSAVG: 41502500 -15.9978 7.92955 37.7733 8.70974 9.83214 11.3957 36.5249 8.56838 -11.6042 TIMING: 41502500 CPU: 3026.94, 0.00904111/step Wall: 3026.94, 0.00904111/step, 21.3408 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41502500 1835.8154 10207.0179 6859.7076 80.1770 -67959.9081 -451.1013 0.0000 0.0000 21901.1102 -27527.1813 309.4956 -49428.2915 -27355.7531 309.2217 68.4913 85.5183 311702.2162 -6.6233 -5.9233 LDB: ============= START OF LOAD BALANCING ============== 3032.5 LDB: ============== END OF LOAD BALANCING =============== 3032.5 LDB: =============== DONE WITH MIGRATION ================ 3032.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3032.86 LDB: Largest compute 716 load 0.035407 is 11.7% of average load 0.302880 LDB: Average compute 0.011368 is 3.8% of average load 0.302880 LDB: TIME 3032.87 LOAD: AVG 0.30288 MAX 0.327103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3032.87 LOAD: AVG 0.30288 MAX 0.327103 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3032.87 LOAD: AVG 0.30288 MAX 0.320842 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3032.87 LDB: =============== DONE WITH MIGRATION ================ 3032.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41503000 41.9513 -329.782 72.3116 -329.782 -81.2013 318.096 72.3116 318.096 174.901 GPRESSURE: 41503000 75.6171 -255.254 15.5644 -199.962 11.4049 276.104 -38.0576 520.491 164.063 PRESSAVG: 41503000 2.49513 -42.8749 -33.0784 -42.8749 3.95408 22.5218 -33.0784 22.5218 -12.0229 GPRESSAVG: 41503000 0.435534 -42.2682 -35.0798 -43.7545 6.05306 20.8665 -33.4624 27.5141 -13.0156 TIMING: 41503000 CPU: 3031.47, 0.00905001/step Wall: 3031.47, 0.00905/step, 21.3605 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41503000 1860.1553 10324.7431 6882.3429 89.9920 -67510.0713 -723.6084 0.0000 0.0000 21753.1754 -27323.2708 307.4051 -49076.4462 -27156.3936 308.7697 45.2169 83.6949 310542.2998 -1.8579 -2.1757 PRESSURE: 41503500 442.146 -125.546 150.907 -125.546 -596.273 30.0987 150.907 30.0987 -748.929 GPRESSURE: 41503500 280.832 -172.22 74.7649 -189.418 -429.934 -1.76973 -46.9708 -33.3908 -651.189 PRESSAVG: 41503500 94.7459 -6.24457 19.7209 -6.24457 -63.1574 -7.31984 19.7209 -7.31984 0.663047 GPRESSAVG: 41503500 95.8945 -5.34844 17.6549 -4.91417 -62.5058 -6.48315 20.804 -7.5317 1.0828 TIMING: 41503500 CPU: 3035.94, 0.0089446/step Wall: 3035.94, 0.00894461/step, 21.1105 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41503500 1861.8090 10310.9389 6852.1117 87.9373 -67743.3746 -646.0873 0.0000 0.0000 21932.1294 -27344.5355 309.9340 -49276.6649 -27169.1974 310.1316 -301.0187 -266.7638 311790.7320 10.7505 11.4905 PRESSURE: 41504000 -877.05 13.2903 0.301962 13.2903 -568.5 395.114 0.301962 395.114 -460.415 GPRESSURE: 41504000 -712.664 281.235 87.379 197.998 -615.333 577.592 47.8795 349.612 -487.654 PRESSAVG: 41504000 70.2086 -24.2992 0.813746 -24.2992 -14.612 4.10481 0.813746 4.10481 11.2119 GPRESSAVG: 41504000 72.373 -24.9936 1.04034 -23.1203 -14.8586 4.77345 0.023663 5.21998 11.1707 TIMING: 41504000 CPU: 3040.44, 0.008992/step Wall: 3040.44, 0.008992/step, 21.2211 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41504000 1870.4994 10299.1194 6898.2087 91.0417 -67381.8757 -981.7580 0.0000 0.0000 22025.2896 -27179.4751 311.2505 -49204.7647 -27002.0873 310.8074 -635.3218 -605.2171 311745.2614 22.2695 22.8950 PRESSURE: 41504500 457.819 -57.734 -195.405 -57.734 -20.6745 100.631 -195.405 100.631 -172.534 GPRESSURE: 41504500 430.471 71.332 -330.845 54.3709 24.2044 103.07 -126.241 56.3977 -41.0314 PRESSAVG: 41504500 22.9082 57.8003 -53.2317 57.8003 -8.63244 22.1513 -53.2317 22.1513 15.3927 GPRESSAVG: 41504500 21.9281 57.7717 -52.1323 55.5634 -7.62908 20.8892 -53.6975 23.8595 13.1548 TIMING: 41504500 CPU: 3044.91, 0.00895371/step Wall: 3044.91, 0.00895371/step, 21.1295 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41504500 1833.7755 10424.2595 6802.6026 76.8026 -67650.1571 -660.3249 0.0000 0.0000 21973.2618 -27199.7800 310.5153 -49173.0418 -27029.2257 310.6951 88.2036 137.8814 310860.4679 9.8895 9.1513 LDB: ============= START OF LOAD BALANCING ============== 3046.86 LDB: ============== END OF LOAD BALANCING =============== 3046.86 LDB: =============== DONE WITH MIGRATION ================ 3046.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3047.23 LDB: Largest compute 280 load 0.038401 is 12.6% of average load 0.304246 LDB: Average compute 0.011374 is 3.7% of average load 0.304246 LDB: TIME 3047.23 LOAD: AVG 0.304246 MAX 0.338985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3047.23 LOAD: AVG 0.304246 MAX 0.338985 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3047.23 LOAD: AVG 0.304246 MAX 0.322193 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3047.24 LDB: =============== DONE WITH MIGRATION ================ 3047.24 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41505000 WRITING COORDINATES TO RESTART FILE AT STEP 41505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41505000 -543.03 138.851 -13.9047 138.851 -182.438 -138.239 -13.9047 -138.239 323.589 GPRESSURE: 41505000 -318.822 193.448 -114.18 57.561 -277.691 -347.118 50.395 -53.6651 161.751 PRESSAVG: 41505000 17.0164 65.1694 -42.2849 65.1694 -101.674 44.6516 -42.2849 44.6516 -6.07962 GPRESSAVG: 41505000 17.0247 65.9046 -41.1535 67.9057 -100.673 45.7576 -43.4268 43.0593 -6.58717 TIMING: 41505000 CPU: 3049.46, 0.0090815/step Wall: 3049.46, 0.0090815/step, 21.4298 hours remaining, 3659.804688 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: 41505000 1914.1333 10378.7478 6887.9004 82.6810 -67727.9093 -773.5582 0.0000 0.0000 21706.3996 -27531.6054 306.7441 -49238.0050 -27365.6907 309.3414 -133.9594 -144.9207 312277.8239 -30.2459 -30.0786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41505000 PRESSURE: 41505500 389.995 129.757 256.286 129.757 304.516 -561.325 256.286 -561.325 297.88 GPRESSURE: 41505500 399.372 352.12 308.008 197.277 321.969 -629.75 68.9128 -419.493 264.862 PRESSAVG: 41505500 55.5092 -0.0508397 -2.59518 -0.0508397 -52.7828 -56.8072 -2.59518 -56.8072 3.94457 GPRESSAVG: 41505500 56.7784 -2.49067 -1.09844 -0.915678 -49.914 -55.9809 -3.25397 -55.9269 2.58384 TIMING: 41505500 CPU: 3054.01, 0.00910444/step Wall: 3054.01, 0.00910444/step, 21.4827 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41505500 1854.3803 10432.6821 6846.3515 94.1437 -67912.0931 -608.8708 0.0000 0.0000 22135.3521 -27158.0542 312.8058 -49293.4063 -26987.6979 309.6585 330.7971 328.7343 310634.8957 2.2237 3.1494 PRESSURE: 41506000 -394.44 386.4 -555.99 386.4 -831.734 -64.4228 -555.99 -64.4228 -209.999 GPRESSURE: 41506000 -404.653 228.702 -476.387 362.365 -719.607 -194.005 -676.214 -91.5221 -304.405 PRESSAVG: 41506000 -0.991186 56.6555 -31.9927 56.6555 10.2561 3.28145 -31.9927 3.28145 3.92786 GPRESSAVG: 41506000 0.117983 56.9634 -30.9042 56.2169 9.02423 3.48686 -31.6952 2.70818 5.45927 TIMING: 41506000 CPU: 3058.57, 0.00912549/step Wall: 3058.57, 0.00912549/step, 21.5311 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41506000 1846.5960 10315.5753 6845.4774 64.5140 -67472.7581 -899.1539 0.0000 0.0000 21926.0212 -27373.7281 309.8477 -49299.7493 -27198.4715 309.8465 -478.7244 -476.2219 311786.3584 4.3976 4.8672 LDB: ============= START OF LOAD BALANCING ============== 3061.42 LDB: ============== END OF LOAD BALANCING =============== 3061.42 LDB: =============== DONE WITH MIGRATION ================ 3061.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3061.79 LDB: Largest compute 2520 load 0.037480 is 12.4% of average load 0.303015 LDB: Average compute 0.011327 is 3.7% of average load 0.303015 LDB: TIME 3061.8 LOAD: AVG 0.303015 MAX 0.329991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3061.8 LOAD: AVG 0.303015 MAX 0.329991 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3061.8 LOAD: AVG 0.303015 MAX 0.320552 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3061.8 LDB: =============== DONE WITH MIGRATION ================ 3061.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41506500 134.432 192.684 -13.9584 192.684 572.25 -163.83 -13.9584 -163.83 -76.5537 GPRESSURE: 41506500 26.9382 311.888 -42.8545 299.064 655.535 -251.138 127.683 -265.967 47.7868 PRESSAVG: 41506500 3.12162 3.85789 -4.32075 3.85789 12.5594 13.4175 -4.32075 13.4175 7.09501 GPRESSAVG: 41506500 2.65965 5.92118 -5.70125 3.02929 12.5104 11.9593 -6.01895 14.1764 8.14888 TIMING: 41506500 CPU: 3063.1, 0.00905449/step Wall: 3063.1, 0.00905449/step, 21.3623 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41506500 1887.7554 10486.6858 6808.2663 82.8542 -67621.4358 -675.3283 0.0000 0.0000 21960.4675 -27070.7348 310.3345 -49031.2023 -26911.6976 310.8950 210.0427 243.4200 310197.0593 7.5920 7.7730 PRESSURE: 41507000 52.335 -68.5086 48.6147 -68.5086 70.1368 248.988 48.6147 248.988 265.43 GPRESSURE: 41507000 -14.9124 -118.962 0.788241 87.7421 163.404 226.236 43.618 81.9525 255.678 PRESSAVG: 41507000 -31.4173 21.5565 34.1309 21.5565 1.95861 57.8229 34.1309 57.8229 2.9302 GPRESSAVG: 41507000 -30.3971 21.5918 32.0975 20.7993 1.70548 61.0238 34.8869 57.8425 3.16374 TIMING: 41507000 CPU: 3067.61, 0.00902615/step Wall: 3067.61, 0.00902615/step, 21.2942 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41507000 1831.3614 10329.6515 6863.3552 92.3207 -67817.9385 -569.8755 0.0000 0.0000 21984.9832 -27286.1419 310.6809 -49271.1251 -27103.6787 310.8328 129.3007 134.7230 310580.0176 -8.8428 -8.5093 PRESSURE: 41507500 -435.614 -71.9743 233.089 -71.9743 -72.0084 -107.998 233.089 -107.998 320.368 GPRESSURE: 41507500 -238.764 106.668 196.647 -213.762 -71.4986 -117.044 280.818 -1.90436 183.585 PRESSAVG: 41507500 26.0349 61.301 13.8815 61.301 -38.508 -62.8104 13.8815 -62.8104 13.794 GPRESSAVG: 41507500 27.4382 59.6765 15.0117 62.443 -38.7329 -62.2497 16.0571 -62.5542 12.815 TIMING: 41507500 CPU: 3072.16, 0.00908999/step Wall: 3072.16, 0.00908999/step, 21.4435 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41507500 1935.2214 10391.2733 6788.3025 73.6565 -67846.3382 -620.6607 0.0000 0.0000 22085.6379 -27192.9073 312.1033 -49278.5452 -27013.2417 311.6786 -62.4182 -42.2259 310870.7706 0.4403 0.5068 LDB: ============= START OF LOAD BALANCING ============== 3075.91 LDB: ============== END OF LOAD BALANCING =============== 3075.91 LDB: =============== DONE WITH MIGRATION ================ 3075.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3076.28 LDB: Largest compute 107 load 0.036455 is 12.0% of average load 0.303734 LDB: Average compute 0.011396 is 3.8% of average load 0.303734 LDB: TIME 3076.28 LOAD: AVG 0.303734 MAX 0.333536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3076.28 LOAD: AVG 0.303734 MAX 0.333536 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3076.29 LOAD: AVG 0.303734 MAX 0.321766 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3076.29 LDB: =============== DONE WITH MIGRATION ================ 3076.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 41508000 453.35 -4.18009 -275.436 -4.18009 511.733 114.594 -275.436 114.594 -112.264 GPRESSURE: 41508000 494.185 -57.0527 -382.959 13.051 530.877 163.237 -191.955 223.772 -174.179 PRESSAVG: 41508000 -17.7043 29.6931 55.7404 29.6931 -5.83402 -8.3104 55.7404 -8.3104 -3.46927 GPRESSAVG: 41508000 -16.5673 29.8213 55.7899 29.7629 -5.78851 -7.10006 55.6681 -7.37699 -4.33655 TIMING: 41508000 CPU: 3076.69, 0.00907863/step Wall: 3076.69, 0.00907863/step, 21.4155 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41508000 1890.4699 10302.9076 6797.5624 83.1572 -67922.9298 -619.1998 0.0000 0.0000 22330.9455 -27137.0870 315.5699 -49468.0325 -26958.6438 310.8416 284.2732 283.6280 309482.2537 -9.0025 -8.8975 PRESSURE: 41508500 -96.7786 172.735 358.678 172.735 -357.252 -120.103 358.678 -120.103 586.47 GPRESSURE: 41508500 -225.329 250.886 231.513 341.905 -123.918 -145.709 340.079 -46.3948 540.844 PRESSAVG: 41508500 2.48462 22.8665 -3.57065 22.8665 13.3179 46.0552 -3.57065 46.0552 -17.8873 GPRESSAVG: 41508500 2.08565 20.4164 -2.18133 22.433 12.8439 44.3036 -4.21486 47.4976 -17.1134 TIMING: 41508500 CPU: 3081.25, 0.00911333/step Wall: 3081.25, 0.00911333/step, 21.4961 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41508500 1878.9908 10455.6529 6867.6918 71.8201 -67568.6416 -674.0827 0.0000 0.0000 21846.7219 -27121.8468 308.7271 -48968.5687 -26950.4936 310.4547 44.1464 63.8655 310796.8851 -0.6949 -0.7280 PRESSURE: 41509000 -860 -531.479 -332.224 -531.479 -371.016 54.4903 -332.224 54.4903 67.0254 GPRESSURE: 41509000 -715.847 -336.744 -176.505 -249.108 -348.418 -178.139 -102.154 26.1366 -69.1282 PRESSAVG: 41509000 -72.9837 6.15608 38.0432 6.15608 81.5772 27.2565 38.0432 27.2565 -29.9446 GPRESSAVG: 41509000 -73.5967 9.5572 38.5559 4.78176 81.6806 27.3829 37.4271 27.6136 -29.5565 TIMING: 41509000 CPU: 3085.77, 0.00903843/step Wall: 3085.77, 0.00903843/step, 21.3181 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41509000 1844.9932 10214.8133 6845.5198 89.3854 -67576.8071 -614.6798 0.0000 0.0000 22040.9108 -27155.8644 311.4712 -49196.7752 -26984.2080 311.3290 -387.9969 -377.7977 312938.5796 -7.1171 -7.1575 LDB: ============= START OF LOAD BALANCING ============== 3090.42 LDB: ============== END OF LOAD BALANCING =============== 3090.42 LDB: =============== DONE WITH MIGRATION ================ 3090.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3090.78 LDB: Largest compute 2520 load 0.037590 is 12.4% of average load 0.302841 LDB: Average compute 0.011312 is 3.7% of average load 0.302841 LDB: TIME 3090.78 LOAD: AVG 0.302841 MAX 0.337068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3090.79 LOAD: AVG 0.302841 MAX 0.337068 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3090.79 LOAD: AVG 0.302841 MAX 0.320755 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3090.79 LDB: =============== DONE WITH MIGRATION ================ 3090.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 41509500 -181.019 290.582 272.453 290.582 -138.658 492.539 272.453 492.539 -215.215 GPRESSURE: 41509500 -54.749 184.902 45.9778 196.379 -127.416 410.916 258.119 466.645 -278.879 PRESSAVG: 41509500 -21.8483 10.6567 -20.0796 10.6567 22.2655 23.4088 -20.0796 23.4088 2.83558 GPRESSAVG: 41509500 -21.7827 9.02422 -20.9795 10.5472 23.9064 24.5724 -18.9389 20.8696 2.22224 TIMING: 41509500 CPU: 3090.29, 0.00903889/step Wall: 3090.29, 0.00903889/step, 21.318 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41509500 1864.2914 10328.9203 6838.6618 87.9360 -67788.0772 -410.7495 0.0000 0.0000 21980.6176 -27098.3995 310.6192 -49079.0171 -26912.9592 310.6541 -178.2971 -153.6815 312289.6815 1.0843 1.4487 WRITING COORDINATES TO DCD FILE AT STEP 41510000 WRITING COORDINATES TO RESTART FILE AT STEP 41510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41510000 171.241 -244 294.752 -244 414.595 708.372 294.752 708.372 845.779 GPRESSURE: 41510000 287.394 -207.607 331.915 -177.076 442.117 706.12 294.461 552.599 681.326 PRESSAVG: 41510000 28.1975 15.4097 18.8594 15.4097 -31.8423 -16.2376 18.8594 -16.2376 -0.110832 GPRESSAVG: 41510000 27.3588 13.8107 20.6176 17.8827 -31.6546 -15.9343 18.2673 -15.8792 -0.107529 TIMING: 41510000 CPU: 3094.83, 0.00907013/step Wall: 3094.83, 0.00907013/step, 21.3904 hours remaining, 3659.804688 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: 41510000 1858.8317 10352.8371 6964.6149 89.8073 -67539.4113 -687.1150 0.0000 0.0000 22081.2875 -26879.1478 312.0418 -48960.4353 -26704.6083 311.4980 477.2052 470.2793 310626.1177 -1.2519 -1.4678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41510000 PRESSURE: 41510500 -391.856 -136.255 -228.487 -136.255 -139.463 -34.0766 -228.487 -34.0766 -122.862 GPRESSURE: 41510500 -234.918 -111.627 -357.728 -264.922 -166.482 32.7588 -270.513 -128.753 -221.458 PRESSAVG: 41510500 31.2841 31.5227 -31.8192 31.5227 34.5417 65.5909 -31.8192 65.5909 10.65 GPRESSAVG: 41510500 32.9889 33.9768 -33.4423 28.2579 34.0015 66.4951 -32.8636 66.1402 9.02096 TIMING: 41510500 CPU: 3099.36, 0.00906707/step Wall: 3099.36, 0.00906707/step, 21.3819 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41510500 1872.9797 10287.5952 6934.0068 89.6547 -67359.0082 -720.6292 0.0000 0.0000 22057.1005 -26838.3006 311.7000 -48895.4010 -26665.0531 312.0419 -218.0602 -207.6196 311727.8023 25.4919 25.3371 LDB: ============= START OF LOAD BALANCING ============== 3104.92 LDB: ============== END OF LOAD BALANCING =============== 3104.92 LDB: =============== DONE WITH MIGRATION ================ 3104.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3105.28 LDB: Largest compute 2520 load 0.038131 is 12.6% of average load 0.301882 LDB: Average compute 0.011339 is 3.8% of average load 0.301882 LDB: TIME 3105.28 LOAD: AVG 0.301882 MAX 0.333169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3105.28 LOAD: AVG 0.301882 MAX 0.333169 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3105.29 LOAD: AVG 0.301882 MAX 0.319288 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3105.29 LDB: =============== DONE WITH MIGRATION ================ 3105.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 41511000 -27.402 -26.9972 -24.7042 -26.9972 62.4695 102.436 -24.7042 102.436 -471.412 GPRESSURE: 41511000 -106.7 -21.8499 64.429 11.2244 300.378 -95.1583 84.543 168.959 -520.332 PRESSAVG: 41511000 39.1302 7.84174 -15.2678 7.84174 -40.77 2.92669 -15.2678 2.92669 11.0171 GPRESSAVG: 41511000 38.3534 8.91595 -14.6062 9.84987 -41.2565 2.21961 -15.6821 4.27393 11.6111 TIMING: 41511000 CPU: 3103.89, 0.00905899/step Wall: 3103.89, 0.00905899/step, 21.3616 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41511000 1936.0940 10355.3224 6865.9453 88.4968 -67559.8260 -611.9773 0.0000 0.0000 21790.2234 -27135.7214 307.9286 -48925.9448 -26967.1845 311.1453 -145.4482 -108.8846 311018.8648 3.1258 2.9027 PRESSURE: 41511500 -661.783 277.568 -304.747 277.568 -252.057 122.792 -304.747 122.792 -112.521 GPRESSURE: 41511500 -802.42 90.0616 -346.532 11.253 -202.676 167.76 -263.964 250.833 -19.4626 PRESSAVG: 41511500 -43.8301 32.0914 -24.9309 32.0914 48.7379 19.0671 -24.9309 19.0671 12.2991 GPRESSAVG: 41511500 -42.9697 33.2108 -25.5515 29.9177 46.429 15.6937 -23.1082 20.2416 12.7234 TIMING: 41511500 CPU: 3108.4, 0.00902118/step Wall: 3108.4, 0.00902118/step, 21.2712 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41511500 1910.9042 10405.6167 6859.1835 86.0635 -67599.8979 -782.9415 0.0000 0.0000 21935.8245 -27185.2470 309.9862 -49121.0715 -27012.9711 310.1835 -342.1204 -341.5196 311110.6031 5.7356 5.3942 PRESSURE: 41512000 121.527 -179.622 123.742 -179.622 160.385 161.526 123.742 161.526 124.454 GPRESSURE: 41512000 197.723 -266.563 175.022 1.08053 204.95 221.423 -84.3451 47.4781 96.3625 PRESSAVG: 41512000 -1.09172 -28.9163 -29.2886 -28.9163 -1.53768 51.0821 -29.2886 51.0821 7.76845 GPRESSAVG: 41512000 -1.04155 -30.9277 -28.0147 -26.8804 -0.0392603 53.2316 -31.5675 47.6373 5.90018 TIMING: 41512000 CPU: 3112.93, 0.00905475/step Wall: 3112.93, 0.00905475/step, 21.3491 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41512000 1840.4627 10365.4923 6849.9398 85.1979 -67726.6311 -566.8016 0.0000 0.0000 21876.8175 -27275.5226 309.1524 -49152.3401 -27102.0600 310.4619 135.4556 166.3451 311592.2206 1.7130 1.6065 PRESSURE: 41512500 427.422 -5.13355 278.156 -5.13355 55.5347 320.395 278.156 320.395 -744.971 GPRESSURE: 41512500 437.489 -137.554 206.052 -197.212 -36.6276 346.309 208.086 298.37 -622.165 PRESSAVG: 41512500 24.3628 -47.3165 -36.8431 -47.3165 -42.7817 63.4168 -36.8431 63.4168 -0.135619 GPRESSAVG: 41512500 24.08 -44.4331 -35.6368 -48.7569 -42.1542 63.6649 -38.0937 63.6021 -1.24855 TIMING: 41512500 CPU: 3117.45, 0.00905531/step Wall: 3117.45, 0.00905531/step, 21.3492 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41512500 1908.2958 10266.6831 6901.8343 86.8525 -68027.6869 -440.5224 0.0000 0.0000 21942.9989 -27361.5448 310.0876 -49304.5437 -27195.8693 309.2193 -87.3379 -73.7678 310792.6705 -6.1848 -6.4409 LDB: ============= START OF LOAD BALANCING ============== 3119.4 LDB: ============== END OF LOAD BALANCING =============== 3119.4 LDB: =============== DONE WITH MIGRATION ================ 3119.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3119.76 LDB: Largest compute 104 load 0.037459 is 12.5% of average load 0.300452 LDB: Average compute 0.011337 is 3.8% of average load 0.300452 LDB: TIME 3119.76 LOAD: AVG 0.300452 MAX 0.324361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3119.76 LOAD: AVG 0.300452 MAX 0.324361 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3119.76 LOAD: AVG 0.300452 MAX 0.318152 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3119.77 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3119.77 PRESSURE: 41513000 -54.6264 -741.837 326.306 -741.837 85.8039 210.386 326.306 210.386 -295.151 GPRESSURE: 41513000 -198.724 -818.281 124.299 -522.143 296.259 213.217 430.988 97.732 -329.702 PRESSAVG: 41513000 48.1831 -24.2636 10.1261 -24.2636 -31.6277 39.381 10.1261 39.381 12.8368 GPRESSAVG: 41513000 47.5451 -25.0912 11.9592 -23.3311 -31.49 39.06 11.0818 40.0131 13.4088 TIMING: 41513000 CPU: 3121.96, 0.00901038/step Wall: 3121.96, 0.00901038/step, 21.242 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41513000 1879.8998 10328.9198 6901.9336 85.0537 -67480.1451 -740.3201 0.0000 0.0000 21954.3457 -27070.3127 310.2479 -49024.6584 -26904.4321 310.5294 -87.9910 -77.3886 310388.9947 9.7974 9.8213 PRESSURE: 41513500 -76.281 -482.193 59.2491 -482.193 -27.5962 -138.106 59.2491 -138.106 40.1875 GPRESSURE: 41513500 -3.44552 -370.451 153.985 -534.483 -21.188 -62.7077 153.397 -100.753 44.2634 PRESSAVG: 41513500 16.8224 14.5479 -6.84452 14.5479 -62.6038 50.7768 -6.84452 50.7768 -19.3548 GPRESSAVG: 41513500 17.2638 14.9186 -6.82612 13.2387 -62.6615 52.2875 -8.07545 50.8218 -20.8773 TIMING: 41513500 CPU: 3126.46, 0.00900625/step Wall: 3126.46, 0.00900625/step, 21.231 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41513500 1943.9170 10306.7124 6882.0032 87.1139 -67632.1409 -703.0672 0.0000 0.0000 22065.6299 -27049.8317 311.8206 -49115.4616 -26868.4270 311.5546 -21.2299 6.5433 311482.2739 -21.7121 -22.0917 PRESSURE: 41514000 -361.276 45.7571 -62.7636 45.7571 49.505 71.3629 -62.7636 71.3629 -152.665 GPRESSURE: 41514000 -362.998 -115.521 -112.376 109.07 74.5207 130.202 -79.7019 -49.2461 -121.057 PRESSAVG: 41514000 0.797205 1.08535 13.5614 1.08535 14.3754 19.9984 13.5614 19.9984 -5.58274 GPRESSAVG: 41514000 1.09474 -0.45018 12.516 1.35457 13.2466 18.6374 17.6258 20.5196 -6.27726 TIMING: 41514000 CPU: 3130.97, 0.00902502/step Wall: 3130.97, 0.00902502/step, 21.274 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41514000 1940.7930 10366.4940 6924.6119 79.3144 -67625.3531 -803.2665 0.0000 0.0000 21998.0964 -27119.3099 310.8662 -49117.4063 -26948.1651 310.6451 -154.8121 -136.5115 310544.3849 3.1966 2.6880 LDB: ============= START OF LOAD BALANCING ============== 3133.82 LDB: ============== END OF LOAD BALANCING =============== 3133.82 LDB: =============== DONE WITH MIGRATION ================ 3133.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3134.19 LDB: Largest compute 90 load 0.036395 is 12.0% of average load 0.302312 LDB: Average compute 0.011353 is 3.8% of average load 0.302312 LDB: TIME 3134.19 LOAD: AVG 0.302312 MAX 0.329566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3134.19 LOAD: AVG 0.302312 MAX 0.329566 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3134.19 LOAD: AVG 0.302312 MAX 0.320122 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3134.19 LDB: =============== DONE WITH MIGRATION ================ 3134.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41514500 -647.063 -53.447 -20.2067 -53.447 -215.701 -2.84969 -20.2067 -2.84969 -189.573 GPRESSURE: 41514500 -435.237 34.3871 -86.4948 -74.1314 -288.12 -103.244 -55.7344 136.639 -271.815 PRESSAVG: 41514500 30.4685 -20.0158 -8.23539 -20.0158 -63.9245 -18.0462 -8.23539 -18.0462 -32.8689 GPRESSAVG: 41514500 30.6601 -20.1512 -6.9187 -21.1024 -63.3901 -18.774 -7.7032 -16.6668 -30.7419 TIMING: 41514500 CPU: 3135.53, 0.00910502/step Wall: 3135.53, 0.00910501/step, 21.4613 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41514500 1937.2984 10324.4075 6893.2811 94.4152 -67905.5258 -495.4840 0.0000 0.0000 22061.2259 -27090.3816 311.7583 -49151.6076 -26916.6324 310.6194 -350.7789 -331.7242 311542.8776 -22.1083 -21.1573 WRITING COORDINATES TO DCD FILE AT STEP 41515000 WRITING COORDINATES TO RESTART FILE AT STEP 41515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41515000 431.517 -126.326 -21.8656 -126.326 -40.8787 311.536 -21.8656 311.536 -183.348 GPRESSURE: 41515000 453.449 -41.0778 -150.859 -148.074 -58.9136 338.231 -143.032 420.879 -196.512 PRESSAVG: 41515000 107.732 -13.1394 -53.7733 -13.1394 -81.668 79.208 -53.7733 79.208 2.75462 GPRESSAVG: 41515000 107.539 -11.2197 -54.5603 -14.1071 -82.1935 76.0711 -56.5269 81.9772 2.74274 TIMING: 41515000 CPU: 3140.09, 0.00911638/step Wall: 3140.09, 0.00911638/step, 21.4868 hours remaining, 3659.804688 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: 41515000 1885.5992 10387.5635 6917.0968 93.6724 -67729.1402 -649.7014 0.0000 0.0000 21881.3698 -27213.5400 309.2167 -49094.9098 -27044.2299 309.6181 69.0968 66.0078 311041.9207 9.6061 9.3626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41515000 PRESSURE: 41515500 -195.867 195.35 143.806 195.35 499.168 112.792 143.806 112.792 -45.5405 GPRESSURE: 41515500 -18.7174 104.714 139.538 103.186 329.717 85.6366 68.0958 14.017 7.17157 PRESSAVG: 41515500 73.767 0.105107 -27.7753 0.105107 -42.0408 36.3835 -27.7753 36.3835 8.6409 GPRESSAVG: 41515500 75.1574 -2.95661 -29.936 1.91159 -44.3404 35.2224 -27.879 35.0476 10.0353 TIMING: 41515500 CPU: 3144.6, 0.00902978/step Wall: 3144.6, 0.00902977/step, 21.2814 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41515500 1875.5741 10322.1527 6902.0583 88.3362 -67849.0445 -569.3591 0.0000 0.0000 21911.1101 -27319.1721 309.6370 -49230.2822 -27149.8566 310.2897 85.9202 106.0571 310791.5998 13.4557 13.6174 LDB: ============= START OF LOAD BALANCING ============== 3148.35 LDB: ============== END OF LOAD BALANCING =============== 3148.35 LDB: =============== DONE WITH MIGRATION ================ 3148.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3148.72 LDB: Largest compute 104 load 0.038374 is 12.7% of average load 0.301297 LDB: Average compute 0.011311 is 3.8% of average load 0.301297 LDB: TIME 3148.72 LOAD: AVG 0.301297 MAX 0.325744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3148.72 LOAD: AVG 0.301297 MAX 0.325744 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3148.72 LOAD: AVG 0.301297 MAX 0.319163 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3148.73 LDB: =============== DONE WITH MIGRATION ================ 3148.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41516000 -148.006 -39.8578 -355.842 -39.8578 -309.958 273.934 -355.842 273.934 -362.165 GPRESSURE: 41516000 -153.788 196.887 -442.057 -8.25232 -224.175 322.616 -179.271 292.335 -422.721 PRESSAVG: 41516000 34.9048 -40.1433 36.4465 -40.1433 21.3321 6.38162 36.4465 6.38162 -8.85826 GPRESSAVG: 41516000 33.6704 -39.9326 35.1355 -40.8511 21.1046 6.03334 37.5133 4.91586 -7.48779 TIMING: 41516000 CPU: 3149.13, 0.0090604/step Wall: 3149.13, 0.0090604/step, 21.3523 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41516000 1874.2663 10333.6878 6876.4832 82.2787 -67842.5392 -698.9134 0.0000 0.0000 22010.8577 -27363.8790 311.0465 -49374.7367 -27190.1504 309.2876 -273.3764 -266.8947 310617.7818 15.7929 15.7624 PRESSURE: 41516500 998.792 410.66 -38.1673 410.66 71.6314 -149.319 -38.1673 -149.319 560.926 GPRESSURE: 41516500 977.994 167.363 -95.1997 495.86 -46.5352 -35.5386 118.571 -89.5381 695.796 PRESSAVG: 41516500 -10.3462 18.3494 46.1585 18.3494 -10.9811 2.30129 46.1585 2.30129 2.5041 GPRESSAVG: 41516500 -9.17271 18.3602 47.9829 20.495 -11.2837 2.85157 46.7781 1.88467 3.56077 TIMING: 41516500 CPU: 3153.62, 0.00898937/step Wall: 3153.62, 0.00898938/step, 21.1837 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41516500 1809.4975 10278.9138 6886.0723 91.3065 -67866.3845 -359.2527 0.0000 0.0000 21832.5656 -27327.2815 308.5270 -49159.8472 -27167.8104 308.8665 543.7833 542.4182 310935.3213 -6.2744 -5.6319 PRESSURE: 41517000 -260.078 108.732 81.2685 108.732 -301.886 -281.093 81.2685 -281.093 -848.778 GPRESSURE: 41517000 -187.598 298.052 195.058 104.13 -324.546 -404.624 106.523 -249.863 -749.455 PRESSAVG: 41517000 45.4373 7.86499 -40.3984 7.86499 -2.13468 -19.4533 -40.3984 -19.4533 17.1835 GPRESSAVG: 41517000 45.647 8.00178 -42.0471 8.95963 -2.72879 -19.8001 -40.2923 -18.2871 16.0203 TIMING: 41517000 CPU: 3158.12, 0.00898738/step Wall: 3158.12, 0.00898738/step, 21.1778 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41517000 1883.4759 10289.2052 6868.7894 88.3563 -67614.4284 -623.8765 0.0000 0.0000 22026.5679 -27081.9102 311.2686 -49108.4781 -26905.7866 309.8946 -470.2473 -420.5334 311959.9471 20.1620 19.6462 LDB: ============= START OF LOAD BALANCING ============== 3162.77 LDB: ============== END OF LOAD BALANCING =============== 3162.77 LDB: =============== DONE WITH MIGRATION ================ 3162.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3163.14 LDB: Largest compute 2616 load 0.037865 is 12.6% of average load 0.301281 LDB: Average compute 0.011305 is 3.8% of average load 0.301281 LDB: TIME 3163.14 LOAD: AVG 0.301281 MAX 0.336787 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3163.15 LOAD: AVG 0.301281 MAX 0.336787 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3163.15 LOAD: AVG 0.301281 MAX 0.319169 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3163.15 LDB: =============== DONE WITH MIGRATION ================ 3163.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 41517500 284.171 54.5203 19.688 54.5203 -283.14 -257.024 19.688 -257.024 -1.37355 GPRESSURE: 41517500 304.843 -101.528 -89.9769 -3.72621 -304.757 -361.516 24.9062 -149.831 59.6829 PRESSAVG: 41517500 62.6917 37.2639 28.1627 37.2639 -23.3279 8.98949 28.1627 8.98949 -0.597489 GPRESSAVG: 41517500 63.7052 35.9195 28.0247 36.9205 -21.0747 9.58926 28.82 7.79731 0.0270163 TIMING: 41517500 CPU: 3162.66, 0.0090895/step Wall: 3162.66, 0.0090895/step, 21.4171 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41517500 1826.6216 10235.6669 6859.2454 97.3144 -67421.8400 -762.9664 0.0000 0.0000 22039.1622 -27126.7958 311.4465 -49165.9580 -26962.0374 311.3026 -0.1141 19.9228 312222.7258 12.9221 14.2192 PRESSURE: 41518000 -392.305 -343.042 -175.289 -343.042 87.853 251.151 -175.289 251.151 686.235 GPRESSURE: 41518000 -344.461 -216.316 -311.852 -263.111 113.017 200.931 -113.84 225.733 720.084 PRESSAVG: 41518000 18.3465 5.00744 30.1184 5.00744 1.71252 53.321 30.1184 53.321 26.5952 GPRESSAVG: 41518000 18.0376 6.00797 29.0153 3.82833 1.86732 52.6563 31.3033 52.1992 27.7811 TIMING: 41518000 CPU: 3167.19, 0.00904605/step Wall: 3167.19, 0.00904605/step, 21.3135 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41518000 1860.6698 10329.8126 6857.3779 91.0340 -67479.7380 -635.7745 0.0000 0.0000 21795.3433 -27181.2749 308.0010 -48976.6181 -27016.6736 310.1923 127.2608 162.8798 311924.1732 15.5514 15.8953 PRESSURE: 41518500 -351.27 160.573 407.63 160.573 138.991 22.2839 407.63 22.2839 -51.2212 GPRESSURE: 41518500 -234.364 55.6456 292.795 271.11 176.052 386.919 186.656 -141.733 -175.505 PRESSAVG: 41518500 75.004 -2.84165 22.1116 -2.84165 -57.4658 -24.3681 22.1116 -24.3681 23.6139 GPRESSAVG: 41518500 75.7087 -2.71782 23.0822 -3.04138 -59.2849 -22.5646 18.7198 -23.1968 23.9458 TIMING: 41518500 CPU: 3171.68, 0.00897749/step Wall: 3171.68, 0.00897749/step, 21.1507 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41518500 1951.7366 10387.3528 6835.1107 96.5931 -67806.7209 -531.8999 0.0000 0.0000 21841.6998 -27226.1279 308.6561 -49067.8277 -27056.4986 310.1910 -87.8335 -77.9390 312198.6518 13.7174 13.4565 LDB: ============= START OF LOAD BALANCING ============== 3177.21 LDB: ============== END OF LOAD BALANCING =============== 3177.21 LDB: =============== DONE WITH MIGRATION ================ 3177.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3177.57 LDB: Largest compute 2505 load 0.038590 is 12.8% of average load 0.300909 LDB: Average compute 0.011327 is 3.8% of average load 0.300909 LDB: TIME 3177.57 LOAD: AVG 0.300909 MAX 0.327141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3659.8 MB LDB: TIME 3177.58 LOAD: AVG 0.300909 MAX 0.327141 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: TIME 3177.58 LOAD: AVG 0.300909 MAX 0.318842 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3659.8 MB LDB: ============== END OF LOAD BALANCING =============== 3177.58 LDB: =============== DONE WITH MIGRATION ================ 3177.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41519000 3.11673 59.1027 637.521 59.1027 -128.047 249.049 637.521 249.049 548.187 GPRESSURE: 41519000 -86.49 172.199 736.785 -12.8641 -51.5704 217.457 498.534 148.273 596.421 PRESSAVG: 41519000 63.5203 -35.4918 23.7843 -35.4918 -102.22 -8.13123 23.7843 -8.13123 5.46395 GPRESSAVG: 41519000 61.5944 -35.802 24.3431 -35.6252 -102.19 -7.22503 24.9817 -7.03422 7.47214 TIMING: 41519000 CPU: 3176.18, 0.00900801/step Wall: 3176.18, 0.00900801/step, 21.2214 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41519000 1883.5478 10277.7337 6804.7693 94.4317 -68034.7819 -438.1327 0.0000 0.0000 22088.1835 -27324.2487 312.1393 -49412.4321 -27141.0910 311.1678 141.0856 152.7868 310644.6648 -11.0784 -11.0412 PRESSURE: 41519500 -467.855 175.91 -56.1473 175.91 154.615 25.4105 -56.1473 25.4105 172.034 GPRESSURE: 41519500 -444.094 83.4227 -65.6821 153.837 277.207 76.5175 -230.624 17.5034 70.3419 PRESSAVG: 41519500 65.1092 17.8224 -1.22524 17.8223 -78.6436 -48.6098 -1.22524 -48.6098 -12.0478 GPRESSAVG: 41519500 64.1015 19.195 -0.408402 17.0042 -80.7807 -48.6795 -2.04357 -49.7934 -10.0137 TIMING: 41519500 CPU: 3180.69, 0.00902535/step Wall: 3180.69, 0.00902535/step, 21.261 hours remaining, 3659.804688 MB of memory in use. ENERGY: 41519500 1897.4339 10272.6882 6871.2857 88.1674 -67686.1773 -687.6266 0.0000 0.0000 22033.3092 -27210.9194 311.3638 -49244.2286 -27037.0440 310.5293 -47.0685 -32.1816 310671.8991 -8.5274 -8.8976 WRITING COORDINATES TO DCD FILE AT STEP 41520000 WRITING COORDINATES TO RESTART FILE AT STEP 41520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41520000 190.011 -156.106 123.633 -156.106 -960.973 -226.485 123.633 -226.485 -316.527 GPRESSURE: 41520000 252.625 -36.3642 81.1454 -156.079 -877.229 -110.177 220.788 -509.169 -403.42 PRESSAVG: 41520000 99.8219 -17.3019 -5.32318 -17.3019 -57.2299 28.0774 -5.32318 28.0774 -16.8825 GPRESSAVG: 41520000 98.5863 -17.8016 -6.81496 -17.0016 -55.7163 28.988 -5.09708 26.5295 -15.5568 TIMING: 41520000 CPU: 3185.23, 0.00907103/step Wall: 3185.23, 0.00907103/step, 21.3673 hours remaining, 3665.804688 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: 41520000 1866.9092 10383.4607 6876.1305 72.7858 -67423.6371 -711.0800 0.0000 0.0000 21891.3495 -27044.0813 309.3577 -48935.4308 -26867.8906 310.0700 -362.4963 -342.6747 311518.0058 8.5698 9.1044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41520000 WRITING VELOCITIES TO RESTART FILE AT STEP 41520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41520500 115.389 -7.39444 272.347 -7.39444 -45.4496 369.875 272.347 369.875 -646.12 GPRESSURE: 41520500 193.594 -203.335 144.905 82.1928 -77.0103 302.089 124.438 608.855 -617.248 PRESSAVG: 41520500 33.9188 9.2622 -22.6553 9.2622 -31.252 -1.96395 -22.6553 -1.96395 12.5515 GPRESSAVG: 41520500 32.2458 8.63911 -21.7785 7.93894 -30.1426 -2.86664 -23.1303 -1.98378 11.7896 TIMING: 41520500 CPU: 3189.79, 0.00911977/step Wall: 3189.79, 0.00911977/step, 21.4808 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41520500 1915.6132 10417.4334 6855.6546 82.1260 -67444.6612 -696.5492 0.0000 0.0000 22013.4873 -26856.8959 311.0837 -48870.3833 -26689.8920 311.5398 -192.0603 -166.8882 312738.0977 5.0728 4.6309 LDB: ============= START OF LOAD BALANCING ============== 3191.74 LDB: ============== END OF LOAD BALANCING =============== 3191.74 LDB: =============== DONE WITH MIGRATION ================ 3191.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3192.1 LDB: Largest compute 2597 load 0.036797 is 12.2% of average load 0.302381 LDB: Average compute 0.011340 is 3.8% of average load 0.302381 LDB: TIME 3192.1 LOAD: AVG 0.302381 MAX 0.333834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3192.11 LOAD: AVG 0.302381 MAX 0.333834 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3192.11 LOAD: AVG 0.302381 MAX 0.320128 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3192.11 LDB: =============== DONE WITH MIGRATION ================ 3192.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 41521000 -255.904 -431.326 -241.617 -431.326 29.8643 269.424 -241.617 269.424 40.0703 GPRESSURE: 41521000 -313.709 -370.64 -168.447 -744.306 153.769 250.736 -182.387 211.618 -38.7109 PRESSAVG: 41521000 11.7649 -34.5858 -14.9582 -34.5858 -46.0523 68.2619 -14.9582 68.2619 19.5513 GPRESSAVG: 41521000 12.9479 -33.7115 -13.8575 -35.4244 -44.8021 70.801 -13.3064 67.3168 20.0522 TIMING: 41521000 CPU: 3194.34, 0.00910963/step Wall: 3194.34, 0.00910963/step, 21.4557 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41521000 1911.5430 10307.0146 6798.7019 83.9383 -67804.2813 -495.0805 0.0000 0.0000 21909.8057 -27288.3584 309.6185 -49198.1640 -27111.1078 310.8851 -61.9897 -66.2169 312195.6458 -4.9120 -3.9340 PRESSURE: 41521500 96.6775 -312.033 -80.4961 -312.033 -93.1327 465.901 -80.4961 465.901 -432.872 GPRESSURE: 41521500 182.599 -246.814 -46.3317 -115.777 -122.596 234.741 16.924 165.422 -398.849 PRESSAVG: 41521500 -17.7977 -45.7534 -3.21832 -45.7534 -27.193 30.3875 -3.21832 30.3875 -8.17385 GPRESSAVG: 41521500 -17.0447 -46.979 -4.53787 -44.2511 -27.9401 28.6168 -2.25962 31.3825 -7.12433 TIMING: 41521500 CPU: 3198.87, 0.00904822/step Wall: 3198.87, 0.00904822/step, 21.3098 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41521500 1900.9916 10358.8624 6846.1876 84.4693 -67602.5850 -680.6308 0.0000 0.0000 22007.6605 -27085.0444 311.0014 -49092.7049 -26913.2241 308.6598 -143.1090 -112.9488 311585.0104 -17.7215 -17.3697 PRESSURE: 41522000 250.738 -235.005 138.544 -235.005 -140.156 182.622 138.544 182.622 -388.141 GPRESSURE: 41522000 102.847 -118.472 132.022 -118.117 -27.0394 35.1214 257.227 235.363 -296.582 PRESSAVG: 41522000 37.0885 -69.0701 33.5511 -69.0701 -85.2074 21.2826 33.5511 21.2826 -6.21893 GPRESSAVG: 41522000 36.6793 -70.6514 34.1959 -71.4 -88.4141 22.9308 32.8107 21.4078 -7.52235 TIMING: 41522000 CPU: 3203.38, 0.00902428/step Wall: 3203.38, 0.00902428/step, 21.2522 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41522000 1945.1630 10371.9344 6883.0275 83.7254 -67671.2899 -581.2115 0.0000 0.0000 21919.6138 -27049.0373 309.7571 -48968.6511 -26874.4559 310.3783 -92.5199 -73.5915 311265.5594 -18.1126 -19.7524 LDB: ============= START OF LOAD BALANCING ============== 3206.23 LDB: ============== END OF LOAD BALANCING =============== 3206.23 LDB: =============== DONE WITH MIGRATION ================ 3206.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3206.6 LDB: Largest compute 2597 load 0.038119 is 12.6% of average load 0.301494 LDB: Average compute 0.011328 is 3.8% of average load 0.301494 LDB: TIME 3206.6 LOAD: AVG 0.301494 MAX 0.33376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3206.6 LOAD: AVG 0.301494 MAX 0.33376 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3206.61 LOAD: AVG 0.301494 MAX 0.319488 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3206.61 LDB: =============== DONE WITH MIGRATION ================ 3206.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 41522500 -47.5876 -58.8052 -70.4736 -58.8052 -56.0495 -261.606 -70.4736 -261.606 -57.6981 GPRESSURE: 41522500 -98.4642 -226.972 -42.159 -6.23051 -63.2435 -187.652 -75.912 -352.521 44.1793 PRESSAVG: 41522500 39.4712 -44.1868 -63.4423 -44.1868 -77.2916 -80.4105 -63.4423 -80.4105 3.54642 GPRESSAVG: 41522500 40.0074 -44.4301 -61.8909 -41.9626 -76.1349 -81.256 -62.735 -80.7787 2.21576 TIMING: 41522500 CPU: 3207.91, 0.00906852/step Wall: 3207.91, 0.00906852/step, 21.3551 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41522500 1809.2072 10401.4706 6849.5320 86.9285 -67586.5136 -753.8131 0.0000 0.0000 21868.8183 -27324.3701 309.0393 -49193.1884 -27147.8301 309.9913 -53.7784 -39.1761 311379.6466 -11.4247 -11.3039 PRESSURE: 41523000 345.055 -228.923 -45.8736 -228.923 -274.389 -159.239 -45.8736 -159.239 -960.959 GPRESSURE: 41523000 236.655 -223.716 -49.2525 -292.625 -225.751 -114.524 -46.3019 -60.1799 -793.33 PRESSAVG: 41523000 30.712 -54.7041 -43.3617 -54.7041 -33.3946 -1.65605 -43.3617 -1.65605 15.1466 GPRESSAVG: 41523000 28.0783 -52.6561 -44.9696 -57.5295 -33.417 -1.98452 -43.3668 -1.86831 17.0457 TIMING: 41523000 CPU: 3212.42, 0.00901363/step Wall: 3212.42, 0.00901363/step, 21.2246 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41523000 1903.8217 10302.0565 6797.2709 85.6117 -67774.1186 -588.9920 0.0000 0.0000 21934.8747 -27339.4752 309.9728 -49274.3499 -27165.4208 308.6554 -296.7641 -260.8087 311463.4863 4.1547 3.9023 PRESSURE: 41523500 -136.006 28.7464 458.315 28.7464 -949.022 -105.733 458.315 -105.733 -684.069 GPRESSURE: 41523500 -243.308 173.758 498.297 -24.3669 -878.826 -149.195 128.135 53.6943 -648.53 PRESSAVG: 41523500 2.23463 -39.7601 23.52 -39.7601 -4.92995 7.80135 23.52 7.80135 22.682 GPRESSAVG: 41523500 1.39685 -42.2338 23.1171 -38.5103 -3.96221 6.22042 24.2714 10.3259 21.0794 TIMING: 41523500 CPU: 3216.94, 0.00903212/step Wall: 3216.94, 0.00903212/step, 21.2669 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41523500 1879.4346 10333.1427 6861.9392 85.0390 -67916.0955 -651.4822 0.0000 0.0000 21837.6544 -27570.3678 308.5989 -49408.0222 -27402.8169 308.5985 -589.6988 -590.2213 311410.7947 6.6622 6.1713 LDB: ============= START OF LOAD BALANCING ============== 3220.68 LDB: ============== END OF LOAD BALANCING =============== 3220.68 LDB: =============== DONE WITH MIGRATION ================ 3220.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3221.04 LDB: Largest compute 2511 load 0.036989 is 12.3% of average load 0.301430 LDB: Average compute 0.011348 is 3.8% of average load 0.301430 LDB: TIME 3221.04 LOAD: AVG 0.30143 MAX 0.323664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3221.04 LOAD: AVG 0.30143 MAX 0.323664 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3221.05 LOAD: AVG 0.30143 MAX 0.319434 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3221.05 LDB: =============== DONE WITH MIGRATION ================ 3221.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 41524000 393.787 -51.2122 285.094 -51.2122 377.006 22.5072 285.094 22.5072 -44.7948 GPRESSURE: 41524000 423.821 -65.7364 338.98 -97.2217 352.837 -27.8061 65.6635 8.82917 -40.1612 PRESSAVG: 41524000 -35.9126 -28.8418 37.4733 -28.8418 12.7948 -22.4306 37.4733 -22.4306 21.7073 GPRESSAVG: 41524000 -35.0061 -28.6702 38.4973 -28.5211 13.5874 -23.6898 37.5778 -21.0032 21.286 TIMING: 41524000 CPU: 3221.43, 0.00899806/step Wall: 3221.43, 0.00899806/step, 21.1854 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41524000 1869.2070 10436.4427 6916.5715 93.2540 -67907.6258 -448.2936 0.0000 0.0000 21885.6739 -27154.7704 309.2775 -49040.4443 -26987.8894 309.8436 241.9993 245.4991 310628.8263 -0.4702 -0.0442 PRESSURE: 41524500 111.987 -226.279 -101.881 -226.279 -210.296 -125.079 -101.881 -125.079 -27.1948 GPRESSURE: 41524500 106.005 -123.518 -127.855 -333.448 -134.667 -121.311 -89.3427 81.4863 -15.5072 PRESSAVG: 41524500 -67.629 -7.5403 61.8804 -7.5403 55.4543 -64.408 61.8804 -64.408 -28.8908 GPRESSAVG: 41524500 -68.2733 -7.26175 59.9499 -6.83392 56.88 -66.3562 64.7656 -64.6779 -27.6939 TIMING: 41524500 CPU: 3226, 0.00912436/step Wall: 3226, 0.00912436/step, 21.4815 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41524500 1845.6792 10460.9098 6838.0617 84.2387 -67795.8353 -624.5978 0.0000 0.0000 21713.8553 -27477.6884 306.8495 -49191.5437 -27316.8733 309.6274 -41.8344 -14.7229 310471.3042 -13.6885 -13.0290 WRITING COORDINATES TO DCD FILE AT STEP 41525000 WRITING COORDINATES TO RESTART FILE AT STEP 41525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41525000 263.369 1.38885 233.788 1.38885 -13.4699 447.29 233.788 447.29 204.473 GPRESSURE: 41525000 361.968 208.19 128.169 95.3456 -14.702 338.877 338.489 496.486 139.952 PRESSAVG: 41525000 -23.4571 -57.2423 67.3969 -57.2423 -20.2699 -56.0235 67.3969 -56.0235 -4.44678 GPRESSAVG: 41525000 -23.2815 -57.2835 68.502 -58.649 -21.1886 -53.8073 68.438 -57.5871 -6.70497 TIMING: 41525000 CPU: 3230.59, 0.00918297/step Wall: 3230.59, 0.00918297/step, 21.6182 hours remaining, 3665.804688 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: 41525000 1842.6660 10311.6344 6855.0456 78.7282 -67742.8209 -714.6107 0.0000 0.0000 21917.4793 -27451.8782 309.7270 -49369.3575 -27282.5577 308.7465 151.4571 162.4059 311299.4356 -16.0579 -17.0584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41525000 LDB: ============= START OF LOAD BALANCING ============== 3235.29 LDB: ============== END OF LOAD BALANCING =============== 3235.29 LDB: =============== DONE WITH MIGRATION ================ 3235.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3235.65 LDB: Largest compute 122 load 0.038312 is 12.7% of average load 0.300571 LDB: Average compute 0.011320 is 3.8% of average load 0.300571 LDB: TIME 3235.66 LOAD: AVG 0.300571 MAX 0.333535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3235.66 LOAD: AVG 0.300571 MAX 0.333535 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3235.66 LOAD: AVG 0.300571 MAX 0.31856 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3235.66 LDB: =============== DONE WITH MIGRATION ================ 3235.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 41525500 -479.748 132.693 -342.019 132.693 270.366 -232.265 -342.019 -232.265 435.214 GPRESSURE: 41525500 -396.199 8.35851 -306.648 -183.613 330.618 -36.7607 -210.832 -162.717 301.302 PRESSAVG: 41525500 6.41316 -20.5241 -8.74706 -20.5241 15.3482 12.1577 -8.74706 12.1577 -18.4948 GPRESSAVG: 41525500 5.67181 -18.167 -8.1684 -22.1938 17.07 10.907 -10.3518 10.9986 -16.5301 TIMING: 41525500 CPU: 3235.18, 0.00917832/step Wall: 3235.18, 0.00917831/step, 21.606 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41525500 1900.3259 10344.8181 6841.4397 74.8260 -67866.2874 -647.7085 0.0000 0.0000 21832.1171 -27520.4690 308.5207 -49352.5861 -27353.6965 308.4402 75.2772 78.5737 311557.6706 1.0888 2.0706 PRESSURE: 41526000 49.2191 315.021 -106.508 315.021 1109.68 -69.1975 -106.508 -69.1975 -351.787 GPRESSURE: 41526000 103.755 333.267 -125.35 202.211 1173.18 -118.268 5.83008 -225.063 -384.363 PRESSAVG: 41526000 -27.5601 -13.5979 -29.8732 -13.5979 47.7479 -15.0258 -29.8732 -15.0258 28.032 GPRESSAVG: 41526000 -27.319 -11.7599 -31.1649 -14.8326 46.1192 -13.8827 -29.5654 -17.1821 27.719 TIMING: 41526000 CPU: 3239.7, 0.00903913/step Wall: 3239.7, 0.00903913/step, 21.2771 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41526000 1924.8169 10270.5755 6847.7113 79.5153 -68137.4092 -474.9550 0.0000 0.0000 21902.6492 -27587.0959 309.5174 -49489.7451 -27417.5826 308.3711 269.0386 297.5250 310342.5544 16.0733 15.5064 PRESSURE: 41526500 139.602 174.971 -209.739 174.971 457.407 -75.0595 -209.739 -75.0595 646.59 GPRESSURE: 41526500 311.984 134.3 -62.5275 78.5563 384.293 9.41871 -228.472 -249.733 539.491 PRESSAVG: 41526500 -62.7588 -11.8509 28.7533 -11.8509 16.3226 19.0921 28.7533 19.0921 29.0674 GPRESSAVG: 41526500 -61.4788 -14.2431 27.34 -9.24603 13.5334 16.4649 26.7099 20.1456 27.7421 TIMING: 41526500 CPU: 3244.23, 0.00906393/step Wall: 3244.23, 0.00906393/step, 21.3342 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41526500 1800.8676 10376.3865 6861.4250 83.9255 -67796.9433 -605.8940 0.0000 0.0000 22074.6770 -27205.5558 311.9484 -49280.2327 -27027.1729 309.7443 414.5328 411.9226 312484.6018 -5.7896 -6.7344 LDB: ============= START OF LOAD BALANCING ============== 3249.78 LDB: ============== END OF LOAD BALANCING =============== 3249.78 LDB: =============== DONE WITH MIGRATION ================ 3249.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3250.14 LDB: Largest compute 280 load 0.038061 is 12.7% of average load 0.300862 LDB: Average compute 0.011300 is 3.8% of average load 0.300862 LDB: TIME 3250.15 LOAD: AVG 0.300862 MAX 0.340631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3250.15 LOAD: AVG 0.300862 MAX 0.340631 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3250.15 LOAD: AVG 0.300862 MAX 0.318813 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3250.15 LDB: =============== DONE WITH MIGRATION ================ 3250.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41527000 -346.354 38.4986 -44.3062 38.4986 17.6083 42.7023 -44.3062 42.7023 -46.5898 GPRESSURE: 41527000 -363.838 -48.4554 -175.775 -48.5056 178.522 -47.9833 45.3692 163.232 -102.151 PRESSAVG: 41527000 1.2964 -20.4655 -52.4589 -20.4655 20.0714 -8.71422 -52.4589 -8.71422 -10.6157 GPRESSAVG: 41527000 0.59805 -23.2991 -54.3144 -21.6409 19.7717 -8.40317 -50.7814 -6.10843 -10.2563 TIMING: 41527000 CPU: 3248.75, 0.00904778/step Wall: 3248.75, 0.00904778/step, 21.295 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41527000 1854.2605 10465.5283 6847.1020 76.8560 -67705.1617 -643.3277 0.0000 0.0000 22014.0452 -27090.6974 311.0916 -49104.7426 -26924.5296 311.4837 -125.1120 -95.8223 311525.2017 3.5840 3.3711 PRESSURE: 41527500 105.171 151.225 -159.854 151.225 225.867 -153.477 -159.854 -153.477 505.024 GPRESSURE: 41527500 157.823 192.299 -198.248 192.447 357.611 0.937627 101.769 -204.772 422.496 PRESSAVG: 41527500 -31.9533 -49.8802 7.59768 -49.8802 20.021 -29.0264 7.59768 -29.0264 -1.77191 GPRESSAVG: 41527500 -33.6007 -48.6963 6.93258 -49.797 23.1337 -29.1965 8.79709 -30.4369 -0.223086 TIMING: 41527500 CPU: 3253.25, 0.00898638/step Wall: 3253.25, 0.00898638/step, 21.1492 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41527500 1846.8602 10434.8847 6918.1883 93.9575 -67776.2146 -553.4003 0.0000 0.0000 21938.6253 -27097.0989 310.0258 -49035.7242 -26929.5750 310.2311 278.6874 312.6433 311442.4820 -4.5681 -3.5634 PRESSURE: 41528000 90.3326 -68.1499 38.6346 -68.1499 -153.186 -466.481 38.6346 -466.481 988.441 GPRESSURE: 41528000 79.7094 -11.9978 148.603 -52.989 44.4495 -345.931 -3.39805 -673.216 917.701 PRESSAVG: 41528000 2.13217 -59.4242 11.9116 -59.4242 75.4403 -49.5985 11.9116 -49.5985 20.6314 GPRESSAVG: 41528000 3.25465 -60.725 13.1544 -58.1445 74.1521 -48.597 11.9915 -45.977 19.9716 TIMING: 41528000 CPU: 3257.75, 0.00900382/step Wall: 3257.75, 0.00900382/step, 21.189 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41528000 1839.1542 10338.5157 6867.5018 91.3220 -67806.4694 -621.6172 0.0000 0.0000 22121.3785 -27170.2144 312.6084 -49291.5930 -27008.9573 310.9696 308.5293 347.2867 311007.4742 32.7346 32.4595 PRESSURE: 41528500 126.317 71.7847 162.544 71.7847 528.746 302.804 162.544 302.804 499.707 GPRESSURE: 41528500 138.129 -60.4781 203.696 147.903 544.448 339.334 331.076 234.317 602.566 PRESSAVG: 41528500 20.8572 -47.4423 -0.0419193 -47.4423 -32.5814 0.932267 -0.0419192 0.932267 -0.434337 GPRESSAVG: 41528500 18.8165 -49.9412 0.986317 -47.595 -32.054 0.975014 -1.21491 -0.217715 0.397819 TIMING: 41528500 CPU: 3262.27, 0.00905004/step Wall: 3262.27, 0.00905004/step, 21.2965 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41528500 1857.6973 10430.2674 6830.1883 82.4343 -67954.5472 -550.3651 0.0000 0.0000 21982.0120 -27322.3130 310.6389 -49304.3250 -27152.3691 310.3640 384.9235 428.3811 310560.2956 -4.0529 -4.2799 LDB: ============= START OF LOAD BALANCING ============== 3264.22 LDB: ============== END OF LOAD BALANCING =============== 3264.22 LDB: =============== DONE WITH MIGRATION ================ 3264.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3264.59 LDB: Largest compute 2598 load 0.039778 is 13.2% of average load 0.302394 LDB: Average compute 0.011347 is 3.8% of average load 0.302394 LDB: TIME 3264.59 LOAD: AVG 0.302394 MAX 0.330376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3264.6 LOAD: AVG 0.302394 MAX 0.330376 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3264.6 LOAD: AVG 0.302394 MAX 0.31951 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3264.6 LDB: =============== DONE WITH MIGRATION ================ 3264.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 41529000 237.695 73.9788 427.45 73.9788 182.507 32.1442 427.45 32.1442 83.5395 GPRESSURE: 41529000 331.114 -47.0768 307.12 5.25308 194.409 126.199 502.694 -0.132714 128.359 PRESSAVG: 41529000 -31.6753 -6.23672 -3.26971 -6.23672 49.5311 -14.3164 -3.26971 -14.3164 1.52846 GPRESSAVG: 41529000 -32.8794 -5.3657 -3.95873 -6.82879 48.4891 -13.9464 -5.34663 -14.4597 -0.516861 TIMING: 41529000 CPU: 3266.84, 0.00913302/step Wall: 3266.84, 0.00913302/step, 21.4905 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41529000 1822.8488 10264.7973 6840.0449 79.5184 -67711.5797 -626.1843 0.0000 0.0000 21925.8412 -27404.7133 309.8451 -49330.5546 -27234.7163 309.4643 167.9137 217.9606 310639.9443 6.4614 5.0310 PRESSURE: 41529500 -81.2074 143.213 -553.787 143.213 161.076 -3.44003 -553.787 -3.44003 -442.464 GPRESSURE: 41529500 -98.1466 223.016 -470.731 -176.717 106.301 -68.4613 -527.318 -333.891 -321.595 PRESSAVG: 41529500 -41.924 23.1375 -11.7185 23.1375 -0.160481 73.2854 -11.7185 73.2854 -9.53758 GPRESSAVG: 41529500 -42.2782 23.1632 -10.7252 20.4314 -0.0946111 72.6079 -11.2889 73.3071 -7.37827 TIMING: 41529500 CPU: 3271.36, 0.00903498/step Wall: 3271.36, 0.00903498/step, 21.2585 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41529500 1909.1854 10345.7421 6857.2930 84.8923 -67840.7082 -605.6538 0.0000 0.0000 21822.9316 -27426.3174 308.3909 -49249.2491 -27253.6621 310.0744 -120.8650 -104.4802 311400.4991 -17.2073 -16.5837 WRITING COORDINATES TO DCD FILE AT STEP 41530000 WRITING COORDINATES TO RESTART FILE AT STEP 41530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41530000 -95.4529 291.333 -32.5815 291.333 806.386 -213.111 -32.5815 -213.111 345.459 GPRESSURE: 41530000 28.5781 221.411 80.803 290.05 675.839 45.1032 147.208 -331.325 366.408 PRESSAVG: 41530000 5.61799 -62.5718 1.31995 -62.5718 -45.2135 85.1065 1.31995 85.1065 17.2909 GPRESSAVG: 41530000 4.19623 -63.2391 2.23186 -60.449 -45.5115 84.6907 0.754197 82.3908 18.0317 TIMING: 41530000 CPU: 3275.88, 0.00904241/step Wall: 3275.88, 0.00904241/step, 21.2748 hours remaining, 3665.804688 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: 41530000 1835.3880 10361.9593 6783.5984 77.8337 -67672.0930 -605.3733 0.0000 0.0000 22100.0516 -27118.6354 312.3070 -49218.6870 -26953.6776 309.4298 352.1307 356.9416 311215.2056 -7.4349 -7.7612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41530000 LDB: ============= START OF LOAD BALANCING ============== 3278.72 LDB: ============== END OF LOAD BALANCING =============== 3278.72 LDB: =============== DONE WITH MIGRATION ================ 3278.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3279.09 LDB: Largest compute 98 load 0.039363 is 13.0% of average load 0.302930 LDB: Average compute 0.011328 is 3.7% of average load 0.302930 LDB: TIME 3279.09 LOAD: AVG 0.30293 MAX 0.330271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3279.09 LOAD: AVG 0.30293 MAX 0.330271 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3279.09 LOAD: AVG 0.30293 MAX 0.321088 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3279.1 LDB: =============== DONE WITH MIGRATION ================ 3279.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41530500 684.246 -179.896 -115.519 -179.896 -79.9602 -254.231 -115.519 -254.231 16.4079 GPRESSURE: 41530500 564.172 -112.66 -272.496 -125.101 74.0615 -228.87 -122.97 -56.7275 37.9501 PRESSAVG: 41530500 -40.5254 -11.988 2.3592 -11.988 47.999 40.9993 2.3592 40.9993 9.91116 GPRESSAVG: 41530500 -38.8914 -13.7705 3.85658 -11.5549 50.8588 40.7847 3.46813 42.1358 8.30322 TIMING: 41530500 CPU: 3280.44, 0.00912939/step Wall: 3280.44, 0.00912939/step, 21.4782 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41530500 1902.0975 10286.9750 6803.1962 85.6809 -67788.8920 -497.9344 0.0000 0.0000 22050.3938 -27158.4830 311.6052 -49208.8768 -26982.8530 310.9911 206.8979 225.3946 311178.1798 5.7949 6.7569 PRESSURE: 41531000 -18.7143 -71.9583 -194.969 -71.9583 144.457 290.306 -194.969 290.306 -476.152 GPRESSURE: 41531000 -49.0638 -168.061 -88.7886 30.869 259.573 271.776 -51.7305 284.292 -520.13 PRESSAVG: 41531000 27.8379 -19.5269 28.8999 -19.5269 -9.54458 32.2436 28.8999 32.2436 20.5923 GPRESSAVG: 41531000 27.9111 -19.2875 27.7821 -19.8753 -13.4049 33.0676 28.2462 29.6597 22.5801 TIMING: 41531000 CPU: 3284.97, 0.00905031/step Wall: 3284.97, 0.00905031/step, 21.2908 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41531000 1847.9518 10319.3461 6836.7012 78.7037 -67740.4111 -555.3371 0.0000 0.0000 21831.7507 -27381.2947 308.5155 -49213.0453 -27200.6470 309.5068 -116.8029 -103.2070 310436.2649 12.9619 12.3621 PRESSURE: 41531500 -321.09 8.86772 -83.7034 8.86772 563.681 109.118 -83.7034 109.118 235.456 GPRESSURE: 41531500 -366.094 -6.56156 -114.964 -20.4552 546.962 178.652 35.3173 57.673 277.197 PRESSAVG: 41531500 60.0368 -47.1818 -19.8737 -47.1818 8.96883 28.1804 -19.8737 28.1804 19.0673 GPRESSAVG: 41531500 59.681 -45.2715 -19.7263 -44.4504 8.98783 27.3048 -18.5523 27.5722 19.3865 TIMING: 41531500 CPU: 3289.49, 0.00904245/step Wall: 3289.49, 0.00904245/step, 21.2711 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41531500 1842.3681 10185.9314 6841.3502 74.6407 -67460.5092 -794.3561 0.0000 0.0000 21939.8198 -27370.7552 310.0427 -49310.5750 -27195.9233 309.3395 159.3487 152.6885 312043.0097 29.3576 29.3518 LDB: ============= START OF LOAD BALANCING ============== 3293.22 LDB: ============== END OF LOAD BALANCING =============== 3293.22 LDB: =============== DONE WITH MIGRATION ================ 3293.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3293.58 LDB: Largest compute 2598 load 0.039696 is 13.1% of average load 0.302164 LDB: Average compute 0.011342 is 3.8% of average load 0.302164 LDB: TIME 3293.58 LOAD: AVG 0.302164 MAX 0.3276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3293.58 LOAD: AVG 0.302164 MAX 0.3276 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3293.59 LOAD: AVG 0.302164 MAX 0.319801 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3293.59 LDB: =============== DONE WITH MIGRATION ================ 3293.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 41532000 485.56 -126.472 63.2915 -126.472 -141.156 0.884462 63.2915 0.884462 386.033 GPRESSURE: 41532000 421.032 -6.01281 82.5615 -29.22 4.16539 -14.5148 179.359 -205.305 319.911 PRESSAVG: 41532000 46.0058 -4.32361 35.2447 -4.32361 -19.3538 6.70295 35.2447 6.70295 -7.35431 GPRESSAVG: 41532000 46.3651 -2.61996 36.2074 -4.71536 -18.5022 8.35945 35.9164 4.94842 -9.81917 TIMING: 41532000 CPU: 3293.96, 0.00894095/step Wall: 3293.96, 0.00894095/step, 21.0311 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41532000 1859.0739 10283.9448 6863.6866 80.8517 -67615.7098 -661.1767 0.0000 0.0000 22008.0649 -27181.2647 311.0071 -49189.3297 -27009.8957 308.3950 243.4791 248.3693 311529.6532 6.4325 6.0146 PRESSURE: 41532500 100.908 33.7092 7.25397 33.7092 -150.874 -299.999 7.25397 -299.999 -699.797 GPRESSURE: 41532500 78.1854 -135.736 -140.453 42.2449 -18.7702 -129.768 231.617 -76.1707 -733.289 PRESSAVG: 41532500 35.7496 -1.98267 -12.7643 -1.98267 0.966871 -39.3984 -12.7643 -39.3984 -34.7367 GPRESSAVG: 41532500 37.5656 -2.90814 -14.6598 -1.10197 0.295219 -41.0975 -12.7448 -36.497 -33.3206 TIMING: 41532500 CPU: 3298.42, 0.00892912/step Wall: 3298.42, 0.00892912/step, 21.002 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41532500 1906.2855 10479.7397 6898.5906 77.6629 -67680.4098 -800.3830 0.0000 0.0000 22020.0971 -27098.4171 311.1771 -49118.5142 -26929.9823 311.2847 -249.9208 -224.6245 309801.5329 0.6599 1.5134 PRESSURE: 41533000 -499.912 -258.698 -44.09 -258.698 21.2142 -42.8999 -44.09 -42.8999 -365.806 GPRESSURE: 41533000 -462.93 -268.338 -228.328 -371.508 118.291 16.5413 187.827 -220.894 -404.587 PRESSAVG: 41533000 49.7472 -23.7516 -23.2736 -23.7516 -30.4433 -58.4006 -23.2736 -58.4006 -11.9933 GPRESSAVG: 41533000 49.4317 -23.5368 -22.1562 -23.9256 -28.6549 -58.5611 -24.0621 -59.5298 -13.2759 TIMING: 41533000 CPU: 3302.93, 0.00902073/step Wall: 3302.93, 0.00902073/step, 21.2163 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41533000 1896.8764 10277.0193 6867.2776 86.8099 -67851.2019 -738.3221 0.0000 0.0000 21713.3069 -27748.2339 306.8417 -49461.5408 -27583.7741 309.4420 -281.5012 -249.7418 308984.2529 2.4369 2.5003 LDB: ============= START OF LOAD BALANCING ============== 3307.62 LDB: ============== END OF LOAD BALANCING =============== 3307.62 LDB: =============== DONE WITH MIGRATION ================ 3307.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3307.98 LDB: Largest compute 104 load 0.040066 is 13.3% of average load 0.301515 LDB: Average compute 0.011330 is 3.8% of average load 0.301515 LDB: TIME 3307.98 LOAD: AVG 0.301515 MAX 0.326358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3307.99 LOAD: AVG 0.301515 MAX 0.326358 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3307.99 LOAD: AVG 0.301515 MAX 0.319481 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3307.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3308 PRESSURE: 41533500 -166.946 -218.84 -0.00676962 -218.84 123.858 99.4656 -0.00676965 99.4656 316.351 GPRESSURE: 41533500 -108.031 -305.998 -28.2198 -255.914 183.973 147.808 21.1221 257.506 305.251 PRESSAVG: 41533500 -35.5195 -49.6261 1.87372 -49.6261 37.3331 -5.52457 1.87372 -5.52457 -10.5481 GPRESSAVG: 41533500 -37.6392 -49.5016 2.25256 -49.1617 35.2574 -5.00258 1.776 -6.54805 -10.5763 TIMING: 41533500 CPU: 3307.49, 0.00911946/step Wall: 3307.49, 0.00911946/step, 21.4472 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41533500 1918.0346 10354.8838 6834.9232 80.5130 -68253.0154 -419.2522 0.0000 0.0000 21847.2050 -27636.7081 308.7339 -49483.9131 -27465.3918 308.2196 91.0879 127.0644 310344.1673 -2.9115 -4.3194 PRESSURE: 41534000 634.199 365.775 -234.223 365.775 -37.1563 129.124 -234.223 129.124 8.00881 GPRESSURE: 41534000 707.991 481.039 -241.468 288.856 -25.4822 196.038 -232.269 139.926 12.9959 PRESSAVG: 41534000 -15.7327 -0.782435 6.51516 -0.782435 3.3733 -0.921084 6.51516 -0.921084 -5.52191 GPRESSAVG: 41534000 -16.7192 -0.902141 6.47481 -2.90956 3.56832 -1.99836 6.6501 -0.73382 -4.18091 TIMING: 41534000 CPU: 3312, 0.00900472/step Wall: 3312, 0.00900472/step, 21.1761 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41534000 1928.5029 10347.2408 6857.9340 82.0514 -68107.5934 -236.3573 0.0000 0.0000 21929.5598 -27198.6618 309.8977 -49128.2216 -27019.3765 309.5398 201.6838 231.8348 310657.9844 -5.9604 -5.7773 PRESSURE: 41534500 510.215 -112.831 203.657 -112.831 383.398 86.871 203.657 86.871 655.511 GPRESSURE: 41534500 561.487 -166.124 269.248 -184.833 371.589 154.723 132.182 60.1252 638.812 PRESSAVG: 41534500 8.60414 18.2197 39.0839 18.2197 18.8564 32.0405 39.0839 32.0405 0.81895 GPRESSAVG: 41534500 8.13097 18.5414 39.1678 17.2411 18.5447 32.5995 41.1873 32.6841 1.34777 TIMING: 41534500 CPU: 3316.51, 0.00902067/step Wall: 3316.51, 0.00902067/step, 21.2123 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41534500 1825.6076 10387.2045 6884.9571 75.4826 -67914.8670 -469.2177 0.0000 0.0000 21964.6189 -27246.2141 310.3931 -49210.8329 -27067.1018 310.7794 516.3746 523.9625 309929.2428 9.4265 9.3412 LDB: ============= START OF LOAD BALANCING ============== 3322.08 LDB: ============== END OF LOAD BALANCING =============== 3322.08 LDB: =============== DONE WITH MIGRATION ================ 3322.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3322.44 LDB: Largest compute 130 load 0.038339 is 12.7% of average load 0.300929 LDB: Average compute 0.011351 is 3.8% of average load 0.300929 LDB: TIME 3322.44 LOAD: AVG 0.300929 MAX 0.331814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3322.45 LOAD: AVG 0.300929 MAX 0.331814 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3322.45 LOAD: AVG 0.300929 MAX 0.318826 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3322.45 LDB: =============== DONE WITH MIGRATION ================ 3322.45 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41535000 WRITING COORDINATES TO RESTART FILE AT STEP 41535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41535000 351.916 -344.078 276.751 -344.078 60.5543 -83.9762 276.751 -83.9762 502.851 GPRESSURE: 41535000 299.451 -488.798 164.139 -320.943 1.64803 -25.4991 63.0919 -72.5506 604.75 PRESSAVG: 41535000 3.09873 -85.1939 42.4024 -85.1939 -36.3014 36.5404 42.4024 36.5404 5.56252 GPRESSAVG: 41535000 2.53751 -85.9213 42.6749 -85.2246 -36.3609 36.3083 43.9853 36.6498 4.71644 TIMING: 41535000 CPU: 3321.06, 0.00910436/step Wall: 3321.06, 0.00910437/step, 21.4079 hours remaining, 3665.804688 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: 41535000 1843.8043 10388.5976 6857.1460 77.9772 -68089.6210 -454.4868 0.0000 0.0000 21891.9715 -27484.6112 309.3665 -49376.5827 -27313.3271 309.7764 305.1069 301.9497 310672.8174 -9.2134 -9.7023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41535000 PRESSURE: 41535500 423.059 -291.332 -312.841 -291.332 -149.745 -389.663 -312.841 -389.663 294.539 GPRESSURE: 41535500 318.507 -242.937 -207.978 -276.911 -18.773 -195.095 -228.418 -280.354 313.519 PRESSAVG: 41535500 -4.63836 -36.6719 0.798524 -36.6719 -21.3885 16.7856 0.798524 16.7856 10.6087 GPRESSAVG: 41535500 -6.85949 -38.3582 -0.861475 -34.4953 -20.8259 17.5389 -0.728671 16.6831 11.1184 TIMING: 41535500 CPU: 3325.54, 0.00895797/step Wall: 3325.54, 0.00895797/step, 21.0624 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41535500 1825.5256 10290.9685 6845.4505 86.3190 -67629.8672 -766.1424 0.0000 0.0000 21933.8780 -27413.8681 309.9587 -49347.7461 -27247.9158 309.3102 189.2844 204.4177 311028.5277 -5.1394 -5.5223 PRESSURE: 41536000 -221.522 -403.589 -104.014 -403.589 316.708 12.3471 -104.014 12.3471 -707.185 GPRESSURE: 41536000 -189.336 -132.06 53.4199 -579.936 377.115 114.888 -385.208 -293.629 -765.253 PRESSAVG: 41536000 -61.1467 -90.1023 -9.28449 -90.1023 47.6919 -43.5346 -9.28449 -43.5346 13.1721 GPRESSAVG: 41536000 -59.5562 -89.287 -9.05167 -90.9752 48.9565 -43.2389 -8.04612 -43.5972 12.0067 TIMING: 41536000 CPU: 3330.03, 0.0089911/step Wall: 3330.03, 0.0089911/step, 21.1391 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41536000 1897.2053 10199.5977 6856.5481 89.5751 -67844.6572 -567.4299 0.0000 0.0000 22054.4163 -27314.7446 311.6621 -49369.1609 -27148.9304 309.4094 -203.9996 -192.4916 310363.3999 -0.0943 0.4690 PRESSURE: 41536500 259.283 83.5453 -140.015 83.5453 102.943 -75.1936 -140.015 -75.1936 -705.435 GPRESSURE: 41536500 273.537 34.7402 -129.494 210.1 26.5287 -101.674 -200.068 -32.2827 -611.038 PRESSAVG: 41536500 -50.2829 -33.1303 4.04072 -33.1303 23.0755 -3.24911 4.04072 -3.24911 -21.0106 GPRESSAVG: 41536500 -50.8414 -32.7983 2.95941 -31.833 23.5019 -1.66387 2.18523 -2.24506 -19.9664 TIMING: 41536500 CPU: 3334.53, 0.00898631/step Wall: 3334.53, 0.00898631/step, 21.1266 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41536500 1937.2952 10277.0978 6848.7831 98.1002 -67670.3257 -839.8208 0.0000 0.0000 21973.3465 -27375.5236 310.5165 -49348.8701 -27199.7240 310.2783 -114.4029 -103.6575 310190.1175 -16.0727 -15.7686 LDB: ============= START OF LOAD BALANCING ============== 3336.48 LDB: ============== END OF LOAD BALANCING =============== 3336.48 LDB: =============== DONE WITH MIGRATION ================ 3336.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3336.85 LDB: Largest compute 2547 load 0.038785 is 12.7% of average load 0.304819 LDB: Average compute 0.011429 is 3.7% of average load 0.304819 LDB: TIME 3336.85 LOAD: AVG 0.304819 MAX 0.343242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3336.85 LOAD: AVG 0.304819 MAX 0.343242 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3336.86 LOAD: AVG 0.304819 MAX 0.322956 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3336.86 LDB: =============== DONE WITH MIGRATION ================ 3336.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 41537000 197.591 37.816 -357.154 37.816 416.574 -25.7437 -357.154 -25.7437 350.394 GPRESSURE: 41537000 225.207 179.49 -441.604 57.0534 434.925 -19.052 -169.625 -210.452 376.471 PRESSAVG: 41537000 20.0114 -2.37888 -27.7977 -2.37888 -12.351 -76.4049 -27.7977 -76.4049 17.1725 GPRESSAVG: 41537000 20.3157 -1.82137 -28.7177 -4.50875 -11.8254 -73.9748 -27.5371 -77.0267 18.0353 TIMING: 41537000 CPU: 3339.08, 0.00909899/step Wall: 3339.08, 0.00909899/step, 21.3902 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41537000 1879.4341 10286.2364 6839.4365 81.9640 -67829.1043 -574.7769 0.0000 0.0000 21979.8677 -27336.9425 310.6086 -49316.8102 -27160.0083 310.1453 321.5198 345.5344 309058.4521 8.2776 8.8418 PRESSURE: 41537500 -135.021 -131.813 276.666 -131.813 862.472 122.342 276.666 122.342 132.013 GPRESSURE: 41537500 -36.8558 -110.37 296.198 -156.903 866.977 162.74 45.9285 20.9311 38.1842 PRESSAVG: 41537500 15.7748 -33.9512 53.0896 -33.9512 -9.79303 -66.8419 53.0896 -66.8419 -1.90096 GPRESSAVG: 41537500 17.7333 -33.415 53.4401 -34.0582 -10.0045 -69.2083 53.1621 -64.2941 -2.99669 TIMING: 41537500 CPU: 3343.57, 0.00899045/step Wall: 3343.57, 0.00899045/step, 21.1338 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41537500 1867.9655 10379.4251 6866.5446 78.2534 -67733.9843 -718.8834 0.0000 0.0000 22069.8968 -27190.7823 311.8809 -49260.6791 -27020.9274 310.7218 286.4884 289.4350 309865.3313 1.3603 1.5774 PRESSURE: 41538000 164.617 306.909 -264.022 306.909 -269.247 -186.698 -264.022 -186.698 711.809 GPRESSURE: 41538000 136.781 396.807 -278.553 145.552 -171.508 -237.708 -324.021 -296.343 578.795 PRESSAVG: 41538000 -23.6573 8.96631 40.0896 8.96631 58.4644 -47.0678 40.0896 -47.0678 0.0641488 GPRESSAVG: 41538000 -23.8054 8.94459 41.7517 8.68594 60.2897 -48.2817 39.071 -44.9848 -0.0975785 TIMING: 41538000 CPU: 3348.1, 0.00906496/step Wall: 3348.1, 0.00906496/step, 21.3077 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41538000 1879.4949 10356.3785 6882.2434 88.5799 -67543.7581 -648.8091 0.0000 0.0000 21939.1357 -27046.7349 310.0330 -48985.8706 -26862.0652 310.4718 202.3930 181.3562 311591.8936 11.6237 12.1289 LDB: ============= START OF LOAD BALANCING ============== 3350.95 LDB: ============== END OF LOAD BALANCING =============== 3350.95 LDB: =============== DONE WITH MIGRATION ================ 3350.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3351.32 LDB: Largest compute 130 load 0.038409 is 12.7% of average load 0.302764 LDB: Average compute 0.011354 is 3.8% of average load 0.302764 LDB: TIME 3351.32 LOAD: AVG 0.302764 MAX 0.331049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3351.32 LOAD: AVG 0.302764 MAX 0.331049 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3351.32 LOAD: AVG 0.302764 MAX 0.320806 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3351.33 LDB: =============== DONE WITH MIGRATION ================ 3351.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41538500 -412.753 376.139 -495.088 376.139 -4.37331 90.5492 -495.088 90.5492 -243.426 GPRESSURE: 41538500 -266.231 276.411 -617.684 321.06 -101.64 2.8804 -173.588 128.896 -240.472 PRESSAVG: 41538500 -49.2597 -46.2353 -30.2837 -46.2353 49.7925 -7.56533 -30.2837 -7.56533 12.1034 GPRESSAVG: 41538500 -48.8621 -44.2792 -30.2133 -46.7252 49.2258 -6.32238 -31.7315 -6.37048 11.4512 TIMING: 41538500 CPU: 3352.63, 0.00904364/step Wall: 3352.63, 0.00904364/step, 21.2563 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41538500 1869.7192 10291.3574 6847.5254 76.3712 -67678.1603 -601.3045 0.0000 0.0000 22133.2541 -27061.2375 312.7762 -49194.4916 -26897.0955 311.5562 -220.1843 -202.7807 312129.7939 4.2121 3.9383 PRESSURE: 41539000 -315.993 25.2329 190.816 25.2329 270.298 -39.6395 190.816 -39.6395 357.741 GPRESSURE: 41539000 -218.145 84.9474 56.2215 -239.943 316.634 -112.943 234.36 18.5261 270.025 PRESSAVG: 41539000 -7.36056 -17.0957 2.91872 -17.0957 36.4382 -2.38411 2.91872 -2.38411 -24.793 GPRESSAVG: 41539000 -8.51606 -16.0988 2.54002 -15.7528 35.1149 -1.90724 6.32209 -4.01354 -22.9111 TIMING: 41539000 CPU: 3357.11, 0.00897542/step Wall: 3357.11, 0.00897542/step, 21.0947 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41539000 1854.7588 10366.1346 6900.9310 77.2136 -67597.9669 -597.4057 0.0000 0.0000 21845.7831 -27150.5515 308.7138 -48996.3346 -26978.0280 310.5312 104.0154 122.8384 309993.2893 1.4282 1.2293 PRESSURE: 41539500 -36.6123 -12.7069 58.9109 -12.7069 -153.343 57.3716 58.9109 57.3716 217.564 GPRESSURE: 41539500 -16.5663 -137.205 3.1212 41.8774 -106.188 29.4682 164.76 86.53 146.587 PRESSAVG: 41539500 -19.3316 -7.03137 -27.9387 -7.03137 6.06115 -13.378 -27.9387 -13.378 -11.8482 GPRESSAVG: 41539500 -21.3793 -6.23241 -27.9055 -4.79964 5.63687 -10.5564 -30.0134 -14.0727 -11.9767 TIMING: 41539500 CPU: 3361.62, 0.0090209/step Wall: 3361.62, 0.0090209/step, 21.2004 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41539500 1864.0838 10333.7178 6857.3652 87.1264 -67693.2783 -488.9961 0.0000 0.0000 22029.2526 -27010.7287 311.3065 -49039.9813 -26836.3153 310.7349 9.2028 7.9443 310864.1568 -8.3729 -9.2397 LDB: ============= START OF LOAD BALANCING ============== 3365.37 LDB: ============== END OF LOAD BALANCING =============== 3365.37 LDB: =============== DONE WITH MIGRATION ================ 3365.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3365.73 LDB: Largest compute 130 load 0.038841 is 12.9% of average load 0.301608 LDB: Average compute 0.011333 is 3.8% of average load 0.301608 LDB: TIME 3365.74 LOAD: AVG 0.301608 MAX 0.32905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3365.74 LOAD: AVG 0.301608 MAX 0.32905 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3365.74 LOAD: AVG 0.301608 MAX 0.319487 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3365.74 LDB: =============== DONE WITH MIGRATION ================ 3365.75 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41540000 WRITING COORDINATES TO RESTART FILE AT STEP 41540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41540000 338.773 43.4037 344.411 43.4037 396.628 108.357 344.411 108.357 -105.059 GPRESSURE: 41540000 250.823 -57.0661 317.099 -62.1294 428.194 -38.2105 239.415 -13.4636 -52.5135 PRESSAVG: 41540000 -75.4419 28.8566 24.3022 28.8566 6.22627 37.2875 24.3022 37.2875 -7.83432 GPRESSAVG: 41540000 -74.7092 28.2668 24.0978 30.9485 6.63816 35.377 25.5927 36.0039 -9.62212 TIMING: 41540000 CPU: 3366.16, 0.00906968/step Wall: 3366.16, 0.00906968/step, 21.3137 hours remaining, 3665.804688 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: 41540000 1883.4127 10404.7148 6879.1453 86.1761 -67891.7501 -410.8658 0.0000 0.0000 22032.8142 -27016.3528 311.3568 -49049.1669 -26842.1702 311.3480 210.1141 208.8345 311569.5577 -25.6833 -25.8977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41540000 PRESSURE: 41540500 -62.556 -143.379 62.3643 -143.379 650.815 -69.582 62.3643 -69.582 -368.302 GPRESSURE: 41540500 12.1107 -36.2446 240.662 -33.4199 558.251 47.2095 -67.9943 -157.765 -336.227 PRESSAVG: 41540500 7.35267 59.8707 36.7681 59.8707 12.6578 -84.5733 36.7681 -84.5733 -15.0241 GPRESSAVG: 41540500 7.69373 60.6514 37.0225 60.8817 11.2502 -82.8434 38.4475 -83.7587 -13.7723 TIMING: 41540500 CPU: 3370.71, 0.00909251/step Wall: 3370.71, 0.00909251/step, 21.3661 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41540500 1857.6604 10311.3486 6850.3706 74.9631 -67260.1083 -769.2680 0.0000 0.0000 21923.6181 -27011.4156 309.8137 -48935.0337 -26837.2619 310.9911 73.3191 78.0448 311346.9019 1.6621 1.7239 PRESSURE: 41541000 -546.074 24.1816 172.919 24.1816 -386.657 -53.2408 172.919 -53.2408 -178.833 GPRESSURE: 41541000 -398.958 10.0132 -30.2105 -75.717 -319.855 -1.59678 355.735 -248.934 -381.371 PRESSAVG: 41541000 -34.5306 8.89704 17.9053 8.89704 54.0073 -60.3269 17.9053 -60.3269 39.555 GPRESSAVG: 41541000 -32.6634 7.61077 17.1984 7.98435 54.7181 -59.574 17.3083 -62.4613 37.2792 TIMING: 41541000 CPU: 3375.25, 0.00908946/step Wall: 3375.25, 0.00908946/step, 21.3577 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41541000 1838.4114 10355.6025 6904.8418 92.4670 -67611.0806 -815.6803 0.0000 0.0000 21890.0898 -27345.3483 309.3399 -49235.4382 -27180.1726 310.5377 -370.5214 -366.7279 310700.2139 19.6772 19.7780 LDB: ============= START OF LOAD BALANCING ============== 3379.93 LDB: ============== END OF LOAD BALANCING =============== 3379.93 LDB: =============== DONE WITH MIGRATION ================ 3379.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3380.3 LDB: Largest compute 130 load 0.037016 is 12.2% of average load 0.302940 LDB: Average compute 0.011392 is 3.8% of average load 0.302940 LDB: TIME 3380.3 LOAD: AVG 0.30294 MAX 0.326297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3380.3 LOAD: AVG 0.30294 MAX 0.326297 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3380.3 LOAD: AVG 0.30294 MAX 0.320288 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3380.31 LDB: =============== DONE WITH MIGRATION ================ 3380.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41541500 -591.557 161.79 45.2443 161.79 -372.071 9.62088 45.2443 9.62088 -21.3134 GPRESSURE: 41541500 -518.829 77.0482 60.8912 176.11 -364.333 30.1211 154.931 114.503 -104.457 PRESSAVG: 41541500 -26.7626 -10.3135 -14.8313 -10.3135 19.9056 13.0587 -14.8313 13.0587 -19.2172 GPRESSAVG: 41541500 -28.1426 -9.935 -13.0212 -10.5626 19.6026 11.9227 -14.2036 11.9695 -16.3411 TIMING: 41541500 CPU: 3379.8, 0.00910144/step Wall: 3379.8, 0.00910143/step, 21.3846 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41541500 1911.0240 10232.4693 6947.3444 79.4018 -67718.9970 -741.0561 0.0000 0.0000 21846.0340 -27443.7794 308.7173 -49289.8135 -27281.2166 308.9297 -328.3138 -329.2063 311601.2247 -8.6914 -8.2937 PRESSURE: 41542000 154.28 73.2014 23.0483 73.2014 -474.319 -446.123 23.0483 -446.123 -59.3934 GPRESSURE: 41542000 -82.9242 295.444 81.395 85.0188 -403.272 -628.048 9.30042 -273.721 75.9015 PRESSAVG: 41542000 -24.5999 53.7155 75.8058 53.7155 10.1811 -10.0041 75.8058 -10.0041 -13.9497 GPRESSAVG: 41542000 -26.843 53.9841 75.9672 54.1025 11.2481 -9.83966 75.7575 -10.2679 -15.6367 TIMING: 41542000 CPU: 3384.3, 0.00899929/step Wall: 3384.3, 0.00899929/step, 21.1433 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41542000 1813.7975 10433.2487 6891.8436 75.8345 -67708.1546 -717.2103 0.0000 0.0000 21938.3128 -27272.3280 310.0214 -49210.6407 -27092.8440 309.9294 -126.4775 -136.7650 311752.7927 -9.4562 -10.4105 PRESSURE: 41542500 882.024 182.902 -204.23 182.902 571.698 198.392 -204.23 198.392 -152.118 GPRESSURE: 41542500 693.375 107.464 -176.738 197.962 665.864 206.631 -456.439 254.793 -53.3872 PRESSAVG: 41542500 -32.3488 -8.42906 22.9629 -8.42906 13.1631 -39.1017 22.9629 -39.1017 0.418431 GPRESSAVG: 41542500 -31.585 -7.78375 21.7249 -9.90181 15.5269 -41.7279 23.7735 -40.681 0.439278 TIMING: 41542500 CPU: 3388.82, 0.00903839/step Wall: 3388.82, 0.00903839/step, 21.2339 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41542500 1886.1225 10352.2099 6877.5391 89.7366 -67720.0225 -547.6514 0.0000 0.0000 21985.5257 -27076.5402 310.6886 -49062.0659 -26902.2095 310.6691 433.8678 435.2841 310112.6465 -6.2558 -5.2063 LDB: ============= START OF LOAD BALANCING ============== 3394.38 LDB: ============== END OF LOAD BALANCING =============== 3394.38 LDB: =============== DONE WITH MIGRATION ================ 3394.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3394.75 LDB: Largest compute 1508 load 0.038812 is 12.9% of average load 0.300990 LDB: Average compute 0.011327 is 3.8% of average load 0.300990 LDB: TIME 3394.75 LOAD: AVG 0.30099 MAX 0.32672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3394.75 LOAD: AVG 0.30099 MAX 0.32672 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3394.75 LOAD: AVG 0.30099 MAX 0.318883 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3394.76 LDB: =============== DONE WITH MIGRATION ================ 3394.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41543000 -338.366 -167.115 -128.156 -167.115 -517.869 25.7233 -128.156 25.7233 -860.321 GPRESSURE: 41543000 -276.878 -77.0083 -7.98603 -121.051 -481.301 63.1148 -295.483 187.651 -823.127 PRESSAVG: 41543000 26.0489 -22.627 21.5371 -22.627 39.0021 -28.4171 21.5371 -28.4171 22.3872 GPRESSAVG: 41543000 25.7393 -23.3917 25.1031 -21.1464 37.6954 -26.474 20.944 -27.3109 22.8557 TIMING: 41543000 CPU: 3393.35, 0.00906386/step Wall: 3393.35, 0.00906386/step, 21.2925 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41543000 1887.6585 10302.2841 6850.3069 76.8926 -67587.2707 -685.3758 0.0000 0.0000 21819.3803 -27336.1241 308.3407 -49155.5045 -27169.5224 309.6811 -572.1855 -527.1019 311534.5128 29.1461 28.7635 PRESSURE: 41543500 -173.492 8.00333 117.568 8.00333 270.347 -107.529 117.568 -107.529 253.556 GPRESSURE: 41543500 -191.689 18.463 219.496 2.58789 353.472 -76.0117 35.9356 -185.724 212.432 PRESSAVG: 41543500 -43.7265 1.27396 13.4963 1.27396 30.2054 32.4379 13.4963 32.4379 -13.139 GPRESSAVG: 41543500 -43.678 1.73339 12.5159 1.16122 29.3876 31.6349 14.6173 31.6179 -13.9882 TIMING: 41543500 CPU: 3397.86, 0.00901326/step Wall: 3397.86, 0.00901326/step, 21.1724 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41543500 1848.2655 10354.4065 6870.8755 91.8569 -67692.7090 -596.0530 0.0000 0.0000 22016.0183 -27107.3394 311.1195 -49123.3577 -26924.8183 310.1631 116.8038 124.7383 311378.4135 -8.8867 -9.4262 PRESSURE: 41544000 446.49 -363.738 -457.215 -363.738 282.36 66.37 -457.215 66.37 27.7398 GPRESSURE: 41544000 563.021 -176.964 -546.979 -331.34 265.027 -96.8799 -247.538 54.8304 43.6133 PRESSAVG: 41544000 -68.9318 3.28512 18.3216 3.28512 69.8165 -66.1698 18.3216 -66.1698 -3.70473 GPRESSAVG: 41544000 -68.0486 2.69241 16.3455 2.58899 68.0592 -65.4211 18.2327 -68.1763 -2.14191 TIMING: 41544000 CPU: 3402.35, 0.00897762/step Wall: 3402.35, 0.00897762/step, 21.0874 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41544000 1803.3138 10378.4279 6869.8380 81.1196 -67394.4083 -722.7332 0.0000 0.0000 22000.9152 -26983.5270 310.9060 -48984.4422 -26817.7175 311.1276 252.1966 290.5538 311576.2277 -0.9400 -0.7105 PRESSURE: 41544500 -312.092 -92.6828 174.154 -92.6828 -182.25 36.2929 174.154 36.2929 -7.06811 GPRESSURE: 41544500 -169.484 -225.239 56.1096 -63.2618 -197.656 -33.2989 221.872 -24.3312 -139.299 PRESSAVG: 41544500 76.7629 -27.5217 -7.11623 -27.5217 -15.6745 15.1877 -7.11623 15.1877 -4.69725 GPRESSAVG: 41544500 74.0643 -27.4753 -6.59359 -27.5876 -15.7263 15.4174 -8.24441 13.647 -3.17668 TIMING: 41544500 CPU: 3406.84, 0.00899005/step Wall: 3406.84, 0.00899005/step, 21.1154 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41544500 1863.4672 10373.2366 6833.4723 89.8901 -67429.3178 -766.0250 0.0000 0.0000 22036.9324 -26998.3442 311.4150 -49035.2766 -26821.9802 310.8368 -167.1367 -168.8133 311310.5880 18.7971 18.3871 LDB: ============= START OF LOAD BALANCING ============== 3408.79 LDB: ============== END OF LOAD BALANCING =============== 3408.79 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3408.79 LDB: ============= START OF LOAD BALANCING ============== 3409.16 LDB: Largest compute 2511 load 0.038868 is 12.9% of average load 0.301881 LDB: Average compute 0.011308 is 3.7% of average load 0.301881 LDB: TIME 3409.17 LOAD: AVG 0.301881 MAX 0.334956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3409.17 LOAD: AVG 0.301881 MAX 0.334956 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3409.17 LOAD: AVG 0.301881 MAX 0.319924 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3409.17 LDB: =============== DONE WITH MIGRATION ================ 3409.18 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41545000 WRITING COORDINATES TO RESTART FILE AT STEP 41545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41545000 22.5383 149.983 129.419 149.983 392.12 -121.77 129.419 -121.77 63.3379 GPRESSURE: 41545000 -44.8717 -151.762 179.177 -121.482 334.425 -260.622 32.0824 -182.271 122.728 PRESSAVG: 41545000 -9.31445 -8.5824 1.40375 -8.5824 0.692658 -54.3949 1.40375 -54.3949 7.15641 GPRESSAVG: 41545000 -9.12647 -8.08915 -2.54696 -7.88368 -0.439745 -55.4089 1.02318 -54.8758 6.97098 TIMING: 41545000 CPU: 3411.38, 0.00907664/step Wall: 3411.38, 0.00907664/step, 21.3175 hours remaining, 3665.804688 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: 41545000 1855.8325 10297.6542 6747.0936 80.0294 -67656.5605 -543.2088 0.0000 0.0000 21875.0098 -27344.1499 309.1268 -49219.1597 -27167.9159 310.2507 159.3320 137.4274 310522.0909 -0.4885 -0.8651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41545000 PRESSURE: 41545500 27.7597 507.803 -214.89 507.803 -713.982 -269.295 -214.89 -269.295 109.817 GPRESSURE: 41545500 57.2633 395.153 -191.667 500.566 -538.181 -396.976 -96.8817 -245.892 -36.2621 PRESSAVG: 41545500 49.9564 -2.62616 4.36148 -2.62616 18.7364 -34.7985 4.36148 -34.7985 -6.17132 GPRESSAVG: 41545500 48.3554 -2.1302 4.05343 -3.11784 18.8886 -33.8909 4.41178 -34.3203 -5.94901 TIMING: 41545500 CPU: 3415.94, 0.00911721/step Wall: 3415.94, 0.00911721/step, 21.4115 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41545500 1911.3337 10229.3585 6884.6886 82.8488 -67805.3110 -615.8674 0.0000 0.0000 21926.4575 -27386.4914 309.8538 -49312.9489 -27220.8764 309.4614 -192.1350 -172.3931 310655.9678 20.8405 20.4317 PRESSURE: 41546000 -259.63 -66.2603 175.886 -66.2603 -840.318 798.472 175.886 798.472 23.7808 GPRESSURE: 41546000 -346.135 -124.615 243.318 163.697 -710.151 823.764 183.808 507.509 57.6664 PRESSAVG: 41546000 26.8569 44.4873 1.11335 44.4873 -4.19647 -35.1396 1.11335 -35.1396 31.5991 GPRESSAVG: 41546000 27.8782 44.467 0.828399 44.0917 -2.63501 -35.3711 0.693078 -34.5577 30.6844 TIMING: 41546000 CPU: 3420.49, 0.00910983/step Wall: 3420.49, 0.00910983/step, 21.3929 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41546000 1891.8878 10269.7056 6880.8821 87.6997 -67565.8785 -747.6633 0.0000 0.0000 21965.7598 -27217.6067 310.4092 -49183.3665 -27043.3113 310.0538 -358.7222 -332.8730 311204.9707 18.0865 18.6425 LDB: ============= START OF LOAD BALANCING ============== 3423.34 LDB: ============== END OF LOAD BALANCING =============== 3423.34 LDB: =============== DONE WITH MIGRATION ================ 3423.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3423.7 LDB: Largest compute 143 load 0.037362 is 12.4% of average load 0.301497 LDB: Average compute 0.011323 is 3.8% of average load 0.301497 LDB: TIME 3423.7 LOAD: AVG 0.301497 MAX 0.328668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3423.71 LOAD: AVG 0.301497 MAX 0.328668 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3423.71 LOAD: AVG 0.301497 MAX 0.319242 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3423.71 LDB: =============== DONE WITH MIGRATION ================ 3423.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41546500 -22.2995 -156.013 72.0923 -156.013 188.631 87.8804 72.0923 87.8804 288.59 GPRESSURE: 41546500 81.8014 -53.1024 54.3117 -231.31 190.518 -165.057 -131.416 211.132 207.199 PRESSAVG: 41546500 28.2697 16.7671 -13.1952 16.7671 16.5094 -54.3836 -13.1952 -54.3836 -8.14545 GPRESSAVG: 41546500 28.0628 18.2854 -12.7733 17.5919 14.9684 -55.5674 -12.039 -52.5108 -8.04267 TIMING: 41546500 CPU: 3425.01, 0.00903272/step Wall: 3425.01, 0.00903272/step, 21.2106 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41546500 1884.4446 10502.8460 6887.7437 89.8103 -67754.6653 -629.8588 0.0000 0.0000 22025.3440 -26994.3354 311.2513 -49019.6794 -26822.7583 310.5762 151.6405 159.8394 311464.5265 12.2112 11.6628 PRESSURE: 41547000 146.4 52.0972 -240.914 52.0972 318.4 146.352 -240.914 146.352 510.956 GPRESSURE: 41547000 108.429 7.5167 -10.7026 69.5288 352.914 86.6881 -199.267 130.645 554.803 PRESSAVG: 41547000 45.6335 -1.05839 41.6263 -1.05839 14.9444 -47.5797 41.6263 -47.5797 -1.49907 GPRESSAVG: 41547000 44.3985 -2.56745 41.4261 -0.332718 14.751 -46.6503 39.5429 -47.7442 -1.89154 TIMING: 41547000 CPU: 3429.49, 0.00896154/step Wall: 3429.49, 0.00896154/step, 21.0422 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41547000 1880.8891 10469.5004 6834.5206 89.8374 -67610.3787 -633.3647 0.0000 0.0000 22007.4121 -26961.5837 310.9979 -48968.9958 -26784.0371 312.2283 325.2519 338.7152 311544.7785 19.6929 19.0860 PRESSURE: 41547500 -244.847 44.7853 -193.714 44.7853 133.922 45.7073 -193.714 45.7073 -445.359 GPRESSURE: 41547500 -306.7 5.0657 -174.025 158.346 130.079 35.4894 -246.79 58.6075 -336.518 PRESSAVG: 41547500 -50.0221 55.284 -13.3644 55.284 34.8934 -9.72429 -13.3644 -9.72429 -22.4761 GPRESSAVG: 41547500 -50.4312 55.7332 -14.5059 54.9932 37.3564 -9.96342 -14.6418 -7.57104 -23.7701 TIMING: 41547500 CPU: 3434.01, 0.00903638/step Wall: 3434.01, 0.00903638/step, 21.2167 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41547500 1854.4176 10372.4859 6834.0550 74.9876 -67436.2558 -604.6698 0.0000 0.0000 22087.4777 -26817.5017 312.1293 -48904.9794 -26642.1740 312.6022 -185.4279 -171.0463 312099.3781 -12.5349 -12.2817 LDB: ============= START OF LOAD BALANCING ============== 3437.77 LDB: ============== END OF LOAD BALANCING =============== 3437.77 LDB: =============== DONE WITH MIGRATION ================ 3437.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3438.13 LDB: Largest compute 280 load 0.038309 is 12.7% of average load 0.302424 LDB: Average compute 0.011362 is 3.8% of average load 0.302424 LDB: TIME 3438.13 LOAD: AVG 0.302424 MAX 0.329002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3438.13 LOAD: AVG 0.302424 MAX 0.329002 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3438.14 LOAD: AVG 0.302424 MAX 0.320556 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3438.14 LDB: =============== DONE WITH MIGRATION ================ 3438.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41548000 483.63 490.669 -250.607 490.669 283.81 196.655 -250.607 196.655 314.159 GPRESSURE: 41548000 530.568 597.489 -223.875 255.017 296.451 194.344 -54.714 159.218 286.186 PRESSAVG: 41548000 27.0006 0.357649 -50.0174 0.357649 -5.52121 4.0262 -50.0174 4.0262 12.606 GPRESSAVG: 41548000 27.199 1.52957 -49.4513 0.785255 -8.44587 6.07936 -52.4844 2.6509 10.4365 TIMING: 41548000 CPU: 3438.53, 0.00903899/step Wall: 3438.53, 0.00903899/step, 21.2215 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41548000 1873.2687 10438.5589 6826.2948 85.3563 -67648.5490 -588.5600 0.0000 0.0000 21870.1858 -27143.4446 309.0586 -49013.6303 -26976.8855 311.2436 360.5328 371.0681 309971.3558 11.3618 9.7299 PRESSURE: 41548500 -336.177 -67.653 211.439 -67.653 -491.097 178.335 211.439 178.335 -530.216 GPRESSURE: 41548500 -259.297 -126.221 247.8 -68.6239 -463.877 145.141 218.365 36.5773 -610.213 PRESSAVG: 41548500 -11.8073 -11.0959 69.2019 -11.0959 0.40547 7.56379 69.2019 7.56379 25.4905 GPRESSAVG: 41548500 -10.425 -11.1863 69.7774 -11.1898 1.92485 8.40559 69.9775 8.86178 26.3426 TIMING: 41548500 CPU: 3443.02, 0.00897615/step Wall: 3443.02, 0.00897616/step, 21.0728 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41548500 1895.0437 10390.2256 6863.2912 75.5860 -67448.0880 -816.2638 0.0000 0.0000 21802.5290 -27237.6764 308.1025 -49040.2054 -27062.8297 310.7372 -452.4968 -444.4619 311823.4712 4.6962 5.9475 PRESSURE: 41549000 -48.3335 54.9575 9.55904 54.9575 142.656 -123.333 9.55904 -123.333 535.045 GPRESSURE: 41549000 -2.08907 155.338 144.601 -98.0498 203.778 -18.3916 -141.947 123.192 454.756 PRESSAVG: 41549000 37.7088 -41.5861 40.4953 -41.5861 -42.663 -23.9706 40.4953 -23.9706 -2.67762 GPRESSAVG: 41549000 38.9987 -40.7315 41.0836 -42.0521 -43.9188 -23.6669 38.7305 -24.176 -1.83038 TIMING: 41549000 CPU: 3447.5, 0.00895933/step Wall: 3447.5, 0.00895933/step, 21.032 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41549000 1844.2476 10279.6884 6851.3645 81.8162 -67956.1391 -423.0929 0.0000 0.0000 22213.4000 -27108.7154 313.9088 -49322.1153 -26933.6495 310.4141 209.7892 218.8150 310349.6388 -2.5439 -2.2501 LDB: ============= START OF LOAD BALANCING ============== 3452.14 LDB: ============== END OF LOAD BALANCING =============== 3452.14 LDB: =============== DONE WITH MIGRATION ================ 3452.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3452.5 LDB: Largest compute 2484 load 0.039271 is 13.0% of average load 0.302546 LDB: Average compute 0.011361 is 3.8% of average load 0.302546 LDB: TIME 3452.51 LOAD: AVG 0.302546 MAX 0.326262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3452.51 LOAD: AVG 0.302546 MAX 0.326262 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3452.51 LOAD: AVG 0.302546 MAX 0.320692 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3452.51 LDB: =============== DONE WITH MIGRATION ================ 3452.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41549500 281.94 -0.876957 -62.1528 -0.876957 381.336 79.5865 -62.1528 79.5865 297.876 GPRESSURE: 41549500 151.526 18.2822 -86.6444 -30.2542 373.572 48.1395 -214.441 221.771 388.715 PRESSAVG: 41549500 -16.9896 8.26844 -34.0384 8.26844 40.1186 28.8338 -34.0384 28.8338 -14.2423 GPRESSAVG: 41549500 -18.8906 7.39181 -36.1158 6.16543 41.094 27.9623 -33.2328 29.6142 -13.2087 TIMING: 41549500 CPU: 3452, 0.00901435/step Wall: 3452, 0.00901435/step, 21.1599 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41549500 1871.8336 10414.7763 6844.5912 88.6035 -67704.9977 -611.6281 0.0000 0.0000 21875.3356 -27221.4856 309.1314 -49096.8212 -27053.2257 310.7706 320.3839 304.6046 310861.4760 2.9622 2.9982 PRESSURE: 41550000 0.938012 149.99 46.1336 149.99 63.4521 -406.505 46.1336 -406.505 92.6708 GPRESSURE: 41550000 63.4436 101.461 70.4004 147.344 147.988 -309.978 19.6547 -298.046 -23.0199 PRESSAVG: 41550000 -25.7548 24.6864 -8.92926 24.6864 -24.9972 10.8773 -8.92926 10.8773 16.1458 GPRESSAVG: 41550000 -24.1202 23.5203 -7.97749 27.9621 -25.2376 13.0753 -7.33767 9.62843 16.4123 TIMING: 41550000 CPU: 3456.49, 0.00898319/step Wall: 3456.49, 0.00898319/step, 21.0855 hours remaining, 3665.804688 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: 41550000 1893.3277 10505.1790 6874.5632 90.6771 -67624.2498 -659.1002 0.0000 0.0000 21886.6814 -27032.9217 309.2917 -48919.6031 -26860.7422 310.9635 52.3536 62.8040 311252.9032 -11.5354 -10.9818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41550000 WRITING COORDINATES TO DCD FILE AT STEP 41550000 WRITING COORDINATES TO RESTART FILE AT STEP 41550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41550500 -87.6736 -29.25 253.643 -29.25 -100.589 -112.33 253.643 -112.33 418.37 GPRESSURE: 41550500 -45.5368 136.074 330.491 -37.3913 73.9437 -158.937 288.657 -114.314 209.962 PRESSAVG: 41550500 -38.0411 9.52046 41.6411 9.52046 40.7788 -7.72962 41.6411 -7.72962 15.7645 GPRESSAVG: 41550500 -37.6962 9.45777 40.3501 8.93283 40.4194 -9.01046 42.5296 -6.1435 15.56 TIMING: 41550500 CPU: 3461.08, 0.00916192/step Wall: 3461.08, 0.00916192/step, 21.5038 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41550500 1909.7918 10408.7710 6831.6856 78.1821 -67851.2788 -620.1211 0.0000 0.0000 21902.1824 -27340.7870 309.5108 -49242.9694 -27165.7427 311.1253 76.7025 79.4562 311566.7643 6.1674 6.0944 LDB: ============= START OF LOAD BALANCING ============== 3466.67 LDB: ============== END OF LOAD BALANCING =============== 3466.67 LDB: =============== DONE WITH MIGRATION ================ 3466.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3467.03 LDB: Largest compute 2484 load 0.038446 is 12.7% of average load 0.302397 LDB: Average compute 0.011368 is 3.8% of average load 0.302397 LDB: TIME 3467.04 LOAD: AVG 0.302397 MAX 0.328664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3467.04 LOAD: AVG 0.302397 MAX 0.328664 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3467.04 LOAD: AVG 0.302397 MAX 0.320522 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3467.05 LDB: =============== DONE WITH MIGRATION ================ 3467.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 41551000 6.48097 -144.643 -112.265 -144.643 575.708 -449.924 -112.265 -449.924 434.882 GPRESSURE: 41551000 158.306 -48.5735 -75.3412 -9.04033 684.987 -456.83 -139.286 -446.177 209.356 PRESSAVG: 41551000 -22.1742 6.51018 62.3813 6.51018 18.3262 -17.3798 62.3813 -17.3798 19.4973 GPRESSAVG: 41551000 -19.3701 5.20236 64.1871 7.83145 17.0644 -19.1677 61.614 -15.8125 19.3363 TIMING: 41551000 CPU: 3465.65, 0.00915499/step Wall: 3465.65, 0.00915499/step, 21.4862 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41551000 1890.4125 10430.4882 6840.5778 83.1856 -68348.9834 -430.9861 0.0000 0.0000 21912.5859 -27622.7195 309.6578 -49535.3054 -27439.6462 308.6249 339.0237 350.8828 309053.7549 5.2165 5.6769 PRESSURE: 41551500 497.8 -297.55 -46.5205 -297.55 560.113 178.724 -46.5205 178.724 334.892 GPRESSURE: 41551500 572.744 -20.7539 22.8615 -384.532 490.07 175.686 160.402 101.635 402.646 PRESSAVG: 41551500 -65.5971 -16.7157 7.59001 -16.7157 52.6772 -19.657 7.59001 -19.657 -22.0247 GPRESSAVG: 41551500 -67.8853 -15.3596 5.92707 -19.0535 52.4884 -21.3638 9.90585 -21.0969 -20.5019 TIMING: 41551500 CPU: 3470.22, 0.00912639/step Wall: 3470.22, 0.00912639/step, 21.4179 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41551500 1850.7246 10371.7801 6813.8032 77.0484 -67960.5960 -584.5883 0.0000 0.0000 21894.3655 -27537.4626 309.4003 -49431.8281 -27371.8460 308.1281 464.2685 488.4869 310015.3633 -11.6482 -11.9663 PRESSURE: 41552000 -48.6391 -159.306 -385.234 -159.306 313.505 -122.245 -385.234 -122.245 348.603 GPRESSURE: 41552000 -99.7703 -55.8461 -363.408 103.79 284.648 -213.068 -313.866 -252.686 394.653 PRESSAVG: 41552000 -66.4426 -24.6595 -17.2137 -24.6595 41.7646 3.76449 -17.2137 3.76449 4.53583 GPRESSAVG: 41552000 -67.8457 -26.7716 -17.1412 -24.5313 42.2522 4.01394 -15.567 3.40356 2.20024 TIMING: 41552000 CPU: 3474.77, 0.00910155/step Wall: 3474.77, 0.00910156/step, 21.3583 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41552000 1853.0368 10348.9737 6846.2071 83.0586 -67625.1280 -729.7900 0.0000 0.0000 21611.5699 -27612.0719 305.4040 -49223.6417 -27448.1525 308.8352 204.4896 193.1771 311329.9131 -6.7141 -7.7977 PRESSURE: 41552500 -108.48 202.071 -443.576 202.071 -137.261 288.461 -443.576 288.461 553.639 GPRESSURE: 41552500 -136.695 260.889 -429.877 253.677 -19.7902 260.582 -340.711 280.536 477.027 PRESSAVG: 41552500 -9.20018 3.07869 -41.6484 3.07869 28.2197 -29.9011 -41.6484 -29.9011 0.588519 GPRESSAVG: 41552500 -10.1544 2.68323 -40.707 3.11643 28.1859 -29.9641 -43.2654 -29.2965 2.61307 TIMING: 41552500 CPU: 3479.38, 0.00922382/step Wall: 3479.38, 0.00922382/step, 21.6439 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41552500 1889.7280 10374.7387 6904.2367 66.4918 -68417.2782 -290.5860 0.0000 0.0000 21789.8533 -27682.8159 307.9234 -49472.6691 -27519.3563 309.3139 102.6325 106.8472 310435.4793 6.5360 6.8815 LDB: ============= START OF LOAD BALANCING ============== 3481.33 LDB: ============== END OF LOAD BALANCING =============== 3481.33 LDB: =============== DONE WITH MIGRATION ================ 3481.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3481.7 LDB: Largest compute 2505 load 0.039460 is 13.1% of average load 0.301626 LDB: Average compute 0.011321 is 3.8% of average load 0.301626 LDB: TIME 3481.7 LOAD: AVG 0.301626 MAX 0.326262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3481.7 LOAD: AVG 0.301626 MAX 0.326262 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3481.71 LOAD: AVG 0.301626 MAX 0.319565 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3481.71 LDB: =============== DONE WITH MIGRATION ================ 3481.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41553000 -353.505 104.326 344.21 104.326 68.0804 217.498 344.21 217.498 136.355 GPRESSURE: 41553000 -221.577 185.705 274.197 175.602 -47.8299 251.584 214.706 155.277 146.612 PRESSAVG: 41553000 -3.80791 -40.1123 -100.761 -40.1123 -20.8952 10.9771 -100.761 10.9771 24.3015 GPRESSAVG: 41553000 -1.35118 -38.4512 -101.789 -40.1609 -20.8098 11.414 -99.1934 11.0129 22.7317 TIMING: 41553000 CPU: 3483.94, 0.00913056/step Wall: 3483.94, 0.00913056/step, 21.4238 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41553000 1895.7184 10327.4613 6872.3947 75.0731 -67690.9750 -738.8247 0.0000 0.0000 21926.9943 -27332.1580 309.8614 -49259.1523 -27170.9162 309.6676 -49.6897 -40.9316 311464.8520 -0.1339 0.1902 PRESSURE: 41553500 201.42 -154.294 -285.533 -154.294 8.00652 -211.868 -285.533 -211.868 -154.293 GPRESSURE: 41553500 282.256 -122.394 -307.424 -132.71 116.682 -108.097 -280.471 -201.93 -293.403 PRESSAVG: 41553500 0.0448399 -3.89764 -45.8391 -3.89764 -29.3031 -47.6736 -45.8391 -47.6736 8.06703 GPRESSAVG: 41553500 -0.16639 -4.44262 -46.3931 -1.50228 -28.2097 -49.3826 -45.6776 -47.6842 10.3003 TIMING: 41553500 CPU: 3488.52, 0.00915138/step Wall: 3488.52, 0.00915138/step, 21.4714 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41553500 1880.0978 10417.9133 6879.9067 86.8419 -67898.4685 -672.2517 0.0000 0.0000 21828.6647 -27477.2957 308.4719 -49305.9604 -27298.3380 309.6521 18.3780 35.1782 311321.7607 -7.0637 -6.0253 PRESSURE: 41554000 235.289 234.237 -286.075 234.237 -20.4993 -167.739 -286.075 -167.739 421.839 GPRESSURE: 41554000 296.378 103.319 -93.6445 273.489 -1.45524 -118.618 -313.96 -49.4919 306.931 PRESSAVG: 41554000 -44.9764 -62.7274 -32.0461 -62.7274 -7.32924 54.9093 -32.0461 54.9093 -15.9863 GPRESSAVG: 41554000 -45.9393 -60.4156 -32.6082 -63.1913 -9.02368 56.264 -31.2545 55.5792 -15.3785 TIMING: 41554000 CPU: 3493.06, 0.0090774/step Wall: 3493.06, 0.0090774/step, 21.2966 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41554000 1825.6767 10257.5528 6931.0067 88.2082 -67822.7775 -724.0096 0.0000 0.0000 21768.0568 -27676.2858 307.6154 -49444.3427 -27514.9665 308.0307 212.2096 200.6181 309733.8783 -22.7640 -23.4472 LDB: ============= START OF LOAD BALANCING ============== 3495.93 LDB: ============== END OF LOAD BALANCING =============== 3495.93 LDB: =============== DONE WITH MIGRATION ================ 3495.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3496.29 LDB: Largest compute 130 load 0.040687 is 13.5% of average load 0.302241 LDB: Average compute 0.011371 is 3.8% of average load 0.302241 LDB: TIME 3496.3 LOAD: AVG 0.302241 MAX 0.329916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3496.3 LOAD: AVG 0.302241 MAX 0.329916 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3496.3 LOAD: AVG 0.302241 MAX 0.320215 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3496.3 LDB: =============== DONE WITH MIGRATION ================ 3496.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41554500 -242.976 -172.029 54.1979 -172.029 -90.5581 -490.825 54.1979 -490.825 -184.964 GPRESSURE: 41554500 47.4928 -217.25 -23.4292 60.4745 -229.926 -615.543 222.901 -365.664 -309.413 PRESSAVG: 41554500 -51.7734 -5.28698 -23.2933 -5.28698 76.8396 0.536014 -23.2933 0.536014 3.4967 GPRESSAVG: 41554500 -51.3865 -3.72022 -23.3895 -3.23131 75.2059 -0.253277 -20.5634 0.0776 3.17484 TIMING: 41554500 CPU: 3497.58, 0.00904587/step Wall: 3497.58, 0.00904587/step, 21.2214 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41554500 1832.5909 10442.9787 6814.6007 81.9939 -68016.1809 -554.7854 0.0000 0.0000 22140.9834 -27257.8186 312.8854 -49398.8021 -27085.3571 309.4870 -172.8327 -163.9487 311162.5961 9.5210 8.9981 WRITING COORDINATES TO DCD FILE AT STEP 41555000 WRITING COORDINATES TO RESTART FILE AT STEP 41555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41555000 -278.237 -196.199 348.172 -196.199 -583.329 -38.0563 348.172 -38.0563 261.389 GPRESSURE: 41555000 -254.339 -160.562 393.196 -171.228 -336.441 -238.714 343.538 45.1713 82.7295 PRESSAVG: 41555000 54.8291 -3.3903 -5.7621 -3.3903 27.8454 -3.17641 -5.7621 -3.17641 -5.85883 GPRESSAVG: 41555000 55.154 -4.10484 -3.98238 -2.89773 29.4448 -3.49523 -6.32363 -2.88329 -6.60179 TIMING: 41555000 CPU: 3502.07, 0.00898419/step Wall: 3502.07, 0.00898418/step, 21.0754 hours remaining, 3665.804688 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: 41555000 1912.5245 10409.7679 6861.6696 82.2041 -67586.5363 -660.8366 0.0000 0.0000 21978.4793 -27002.7275 310.5890 -48981.2068 -26825.3134 311.0554 -200.0587 -169.3501 311690.3369 25.6052 25.9990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41555000 PRESSURE: 41555500 -56.3494 -493.097 -70.6306 -493.097 136.887 137.787 -70.6306 137.787 -582.055 GPRESSURE: 41555500 109.832 -387.519 -69.1918 -264.884 129.221 -21.1601 -400.747 -46.8705 -597.619 PRESSAVG: 41555500 -46.833 1.97363 -27.1119 1.97363 70.046 58.3119 -27.1119 58.3119 0.993267 GPRESSAVG: 41555500 -46.2052 1.10626 -27.7337 3.19533 69.123 59.5713 -30.5758 57.5955 2.50956 TIMING: 41555500 CPU: 3506.59, 0.00903784/step Wall: 3506.59, 0.00903784/step, 21.2 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41555500 1887.8713 10262.9231 6808.9080 78.5007 -67634.2415 -681.0134 0.0000 0.0000 22082.9254 -27194.1263 312.0650 -49277.0517 -27022.1204 311.4489 -167.1726 -119.5222 311744.7796 8.0688 8.4758 LDB: ============= START OF LOAD BALANCING ============== 3510.33 LDB: ============== END OF LOAD BALANCING =============== 3510.33 LDB: =============== DONE WITH MIGRATION ================ 3510.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3510.69 LDB: Largest compute 130 load 0.038309 is 12.7% of average load 0.302173 LDB: Average compute 0.011379 is 3.8% of average load 0.302173 LDB: TIME 3510.69 LOAD: AVG 0.302173 MAX 0.336189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3510.69 LOAD: AVG 0.302173 MAX 0.336189 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3510.69 LOAD: AVG 0.302173 MAX 0.319995 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3510.7 LDB: =============== DONE WITH MIGRATION ================ 3510.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 41556000 -122.101 119.165 -280.831 119.165 69.7424 -58.4606 -280.831 -58.4606 147.12 GPRESSURE: 41556000 -112.269 282.502 -268.777 152.147 178.778 -72.5127 -109.562 -40.4659 100.274 PRESSAVG: 41556000 12.6066 -41.9181 -15.681 -41.9181 19.6167 -11.9501 -15.681 -11.9501 17.2308 GPRESSAVG: 41556000 12.1482 -41.4869 -14.9513 -42.0305 19.4395 -10.1743 -14.1452 -12.0538 14.9679 TIMING: 41556000 CPU: 3511.1, 0.00901747/step Wall: 3511.1, 0.00901747/step, 21.151 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41556000 1834.2569 10466.6108 6827.3157 75.3606 -67872.5231 -613.3698 0.0000 0.0000 22003.3869 -27278.9619 310.9410 -49282.3488 -27104.3586 310.7727 31.5872 55.5946 310472.0372 16.4847 15.5186 PRESSURE: 41556500 365.317 -333.752 99.2362 -333.752 606.244 -154.579 99.2362 -154.579 571.925 GPRESSURE: 41556500 317.139 -201.413 144.145 -9.88858 691.919 -378.711 96.6012 -55.728 636.25 PRESSAVG: 41556500 -3.91699 -104.005 -38.8302 -104.005 32.2033 17.864 -38.8302 17.864 -5.0774 GPRESSAVG: 41556500 -3.59912 -102.686 -41.3647 -102.838 30.5607 14.8576 -40.4311 17.6421 -6.30596 TIMING: 41556500 CPU: 3515.65, 0.00909403/step Wall: 3515.65, 0.00909403/step, 21.3293 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41556500 1936.5941 10330.3885 6810.2693 94.6783 -67693.1979 -675.5545 0.0000 0.0000 21922.6898 -27274.1325 309.8006 -49196.8223 -27096.9694 311.3070 514.4953 548.4361 309472.0378 7.7363 6.8852 PRESSURE: 41557000 -175.507 298.289 275.137 298.289 -453.574 -148.48 275.137 -148.48 -221.342 GPRESSURE: 41557000 -63.422 -0.287913 67.3642 137.523 -514.172 -247.759 270.039 22.158 -151.92 PRESSAVG: 41557000 -51.346 -18.4538 -66.8468 -18.4538 68.8634 3.78434 -66.8468 3.78434 -24.9156 GPRESSAVG: 41557000 -50.328 -18.9391 -67.0688 -16.8321 69.3489 5.63268 -65.2914 3.83466 -25.6259 TIMING: 41557000 CPU: 3520.16, 0.00901626/step Wall: 3520.16, 0.00901626/step, 21.1456 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41557000 1864.0137 10252.9245 6806.2722 73.5600 -67461.8188 -952.5613 0.0000 0.0000 21993.6972 -27423.9124 310.8040 -49417.6097 -27240.6605 309.8615 -283.4741 -243.1712 310814.9249 -2.4661 -2.2017 LDB: ============= START OF LOAD BALANCING ============== 3524.83 LDB: ============== END OF LOAD BALANCING =============== 3524.83 LDB: =============== DONE WITH MIGRATION ================ 3524.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3525.19 LDB: Largest compute 130 load 0.040313 is 13.4% of average load 0.301226 LDB: Average compute 0.011346 is 3.8% of average load 0.301226 LDB: TIME 3525.2 LOAD: AVG 0.301226 MAX 0.320337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3525.2 LOAD: AVG 0.301226 MAX 0.320337 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3525.2 LOAD: AVG 0.301226 MAX 0.319284 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3525.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3525.2 PRESSURE: 41557500 -69.2263 -44.7626 -134.116 -44.7626 68.3015 -141.52 -134.116 -141.52 820.531 GPRESSURE: 41557500 -59.5395 -104.674 -162.507 -50.9875 147.312 -116.854 -32.0617 -170.369 778.787 PRESSAVG: 41557500 -5.22226 -0.222754 -72.0386 -0.222754 -55.4354 21.0463 -72.0386 21.0463 -8.73728 GPRESSAVG: 41557500 -4.22538 0.164377 -71.7699 -0.53095 -55.1695 21.472 -71.7505 22.3134 -9.72079 TIMING: 41557500 CPU: 3524.71, 0.00910411/step Wall: 3524.71, 0.00910411/step, 21.3504 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41557500 1870.8556 10410.6449 6879.6813 81.4408 -67777.6459 -644.3977 0.0000 0.0000 21843.6886 -27335.7324 308.6842 -49179.4210 -27159.6145 309.3184 273.2021 288.8532 311099.8233 -23.1316 -23.0386 PRESSURE: 41558000 -146.618 -168.307 304.743 -168.307 109.661 -604.978 304.743 -604.978 243.739 GPRESSURE: 41558000 -131.803 -394.672 167.044 -273.888 168.308 -594.302 367.361 -251 220.299 PRESSAVG: 41558000 32.4526 7.34504 17.1861 7.34504 -20.0237 -12.7155 17.1861 -12.7155 -1.44464 GPRESSAVG: 41558000 34.1996 7.47183 15.7663 5.18184 -20.894 -15.4422 15.6101 -13.3655 -1.02846 TIMING: 41558000 CPU: 3529.22, 0.00902598/step Wall: 3529.22, 0.00902598/step, 21.1659 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41558000 1873.7344 10415.7567 6871.7609 84.6642 -67590.8025 -621.6243 0.0000 0.0000 21844.0037 -27122.5069 308.6886 -48966.5106 -26950.5467 310.1703 68.9273 85.6014 311543.3656 3.6614 4.0924 PRESSURE: 41558500 -368.193 -8.60584 -591.496 -8.60584 188.323 -129.624 -591.496 -129.624 198.72 GPRESSURE: 41558500 -205.294 -52.2795 -592.124 -133.817 173.968 -93.0831 -682.434 -250.876 98.8455 PRESSAVG: 41558500 46.1931 -9.51549 -33.068 -9.51549 -28.3462 -8.75643 -33.068 -8.75643 -8.44818 GPRESSAVG: 41558500 45.4299 -9.85661 -34.1879 -7.69432 -26.7796 -7.4605 -31.335 -9.92147 -6.88717 TIMING: 41558500 CPU: 3533.73, 0.00902043/step Wall: 3533.73, 0.00902043/step, 21.1517 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41558500 1878.9224 10415.0231 6861.7193 77.5824 -67611.9469 -685.4063 0.0000 0.0000 21863.5793 -27200.5268 308.9653 -49064.1061 -27035.5778 309.9178 6.2830 22.5063 311465.3133 3.1329 3.9210 LDB: ============= START OF LOAD BALANCING ============== 3539.27 LDB: ============== END OF LOAD BALANCING =============== 3539.27 LDB: =============== DONE WITH MIGRATION ================ 3539.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3539.63 LDB: Largest compute 130 load 0.039225 is 13.0% of average load 0.302435 LDB: Average compute 0.011356 is 3.8% of average load 0.302435 LDB: TIME 3539.64 LOAD: AVG 0.302435 MAX 0.32388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3539.64 LOAD: AVG 0.302435 MAX 0.32388 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3539.64 LOAD: AVG 0.302435 MAX 0.320509 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3539.64 LDB: =============== DONE WITH MIGRATION ================ 3539.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41559000 179.792 77.7074 204.545 77.7074 -84.8182 -29.1066 204.545 -29.1066 -92.2581 GPRESSURE: 41559000 237.694 189.843 283.881 65.1663 -90.9477 -111.17 83.1383 -122.002 -100.202 PRESSAVG: 41559000 66.3161 -22.8688 -16.695 -22.8688 -45.0247 -39.1305 -16.695 -39.1305 5.51193 GPRESSAVG: 41559000 67.1591 -21.8107 -16.029 -23.0825 -43.4663 -40.8601 -18.6424 -39.7341 5.95312 TIMING: 41559000 CPU: 3538.24, 0.00900775/step Wall: 3538.24, 0.00900775/step, 21.1207 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41559000 1947.2738 10373.9921 6794.4606 72.4787 -67631.3796 -624.7942 0.0000 0.0000 21804.1622 -27263.8063 308.1256 -49067.9685 -27091.2748 310.1748 0.9054 15.5148 311943.3895 8.9345 9.8820 PRESSURE: 41559500 -52.6901 159.614 -77.5592 159.614 215.048 -152.347 -77.5592 -152.347 -433.499 GPRESSURE: 41559500 21.2731 299.031 -4.00231 145.371 274.309 -37.9491 -82.3026 -26.5689 -481.55 PRESSAVG: 41559500 -13.7439 -52.6387 -0.443812 -52.6387 -25.8431 16.0854 -0.443812 16.0854 29.9366 GPRESSAVG: 41559500 -13.2171 -52.2908 -0.537174 -52.4062 -25.6213 15.3517 -0.178692 16.8999 28.7244 TIMING: 41559500 CPU: 3542.77, 0.00905941/step Wall: 3542.77, 0.00905941/step, 21.2405 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41559500 1858.3210 10391.5407 6896.3553 92.8808 -67486.7074 -750.5866 0.0000 0.0000 22125.9773 -26872.2189 312.6734 -48998.1962 -26703.5851 310.7552 -90.3804 -61.9894 311563.4990 -3.2168 -3.3713 WRITING COORDINATES TO DCD FILE AT STEP 41560000 WRITING COORDINATES TO RESTART FILE AT STEP 41560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41560000 -35.1543 62.8997 234.004 62.8997 559.323 -90.8405 234.004 -90.8405 -70.4707 GPRESSURE: 41560000 -73.7995 39.909 143.759 115.884 543.963 -57.1952 272.389 45.6782 -24.921 PRESSAVG: 41560000 -78.2964 -9.71842 66.935 -9.71842 43.1036 -43.9188 66.935 -43.9188 23.9235 GPRESSAVG: 41560000 -78.014 -9.1191 65.9314 -10.3536 43.8271 -46.4132 67.4873 -45.6348 23.0474 TIMING: 41560000 CPU: 3547.3, 0.00907233/step Wall: 3547.3, 0.00907233/step, 21.2696 hours remaining, 3665.804688 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: 41560000 1921.7196 10231.8554 6877.2760 94.1042 -67812.6472 -504.9438 0.0000 0.0000 21985.2682 -27207.3676 310.6849 -49192.6358 -27038.3950 311.2243 151.2326 148.4141 310305.5252 -3.7564 -3.7132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41560000 PRESSURE: 41560500 -264.645 -152.919 10.8294 -152.919 -297.878 425.017 10.8294 425.017 -553.345 GPRESSURE: 41560500 -279.632 -108.784 -25.6146 -292.478 -262.902 435.198 32.5703 535.111 -599.593 PRESSAVG: 41560500 -12.886 -67.6022 87.3201 -67.6022 4.1859 -39.672 87.3201 -39.672 -9.36544 GPRESSAVG: 41560500 -13.1618 -66.9313 89.307 -66.3097 3.82336 -37.9832 86.7688 -39.6111 -10.1232 TIMING: 41560500 CPU: 3551.84, 0.00906743/step Wall: 3551.84, 0.00906743/step, 21.2568 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41560500 1887.6986 10463.5101 6860.5628 89.8469 -67807.3857 -635.9003 0.0000 0.0000 21904.7293 -27236.9382 309.5468 -49141.6675 -27066.2070 311.1413 -371.9558 -380.7093 310962.5276 -6.0218 -6.4872 LDB: ============= START OF LOAD BALANCING ============== 3553.78 LDB: ============== END OF LOAD BALANCING =============== 3553.78 LDB: =============== DONE WITH MIGRATION ================ 3553.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3554.15 LDB: Largest compute 130 load 0.035554 is 11.8% of average load 0.301341 LDB: Average compute 0.011350 is 3.8% of average load 0.301341 LDB: TIME 3554.15 LOAD: AVG 0.301341 MAX 0.323239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3554.15 LOAD: AVG 0.301341 MAX 0.323239 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3554.15 LOAD: AVG 0.301341 MAX 0.319339 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3554.16 LDB: =============== DONE WITH MIGRATION ================ 3554.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41561000 162.384 -144.095 14.7755 -144.095 578.379 -190.905 14.7755 -190.905 141.278 GPRESSURE: 41561000 257.853 -255.35 -37.8008 -41.414 430.863 62.7689 -171.929 59.456 219.84 PRESSAVG: 41561000 82.0732 37.1706 -23.894 37.1706 -37.453 -0.0268852 -23.894 -0.0268852 6.27164 GPRESSAVG: 41561000 82.9434 36.3773 -24.03 37.765 -40.2651 -1.34356 -26.5625 -0.44945 7.54518 TIMING: 41561000 CPU: 3556.36, 0.0090552/step Wall: 3556.36, 0.0090552/step, 21.2269 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41561000 1868.8076 10287.1641 6901.1901 89.9509 -67762.7248 -530.7450 0.0000 0.0000 22169.5197 -26976.8375 313.2887 -49146.3573 -26799.7619 311.0874 294.0138 302.8521 311186.0497 16.9639 16.7411 PRESSURE: 41561500 -360.838 143.236 -435.403 143.236 -117.494 335.396 -435.403 335.396 -19.2562 GPRESSURE: 41561500 -223.556 154.336 -424.166 -3.35126 -335.235 248.843 -521.133 271.503 5.78975 PRESSAVG: 41561500 45.9612 9.10566 -3.08848 9.10566 -41.5849 -17.9203 -3.08848 -17.9203 12.1171 GPRESSAVG: 41561500 46.3722 9.64529 -5.20177 7.79157 -39.7788 -17.206 -0.453674 -19.3086 11.4181 TIMING: 41561500 CPU: 3560.86, 0.00899734/step Wall: 3560.86, 0.00899734/step, 21.09 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41561500 1849.6607 10442.2993 6871.3236 106.9219 -67765.5736 -758.1230 0.0000 0.0000 22081.6844 -27171.8066 312.0474 -49253.4911 -26994.6670 311.2962 -165.8627 -184.3338 310600.0955 5.4978 6.0038 PRESSURE: 41562000 -54.8579 -190.63 18.5356 -190.63 -465.388 399.879 18.5356 399.879 -526.519 GPRESSURE: 41562000 -132.653 -156.912 42.1557 119.813 -305.172 232.553 -18.0711 310.947 -511.759 PRESSAVG: 41562000 12.1414 -46.628 39.7474 -46.628 5.70883 2.06662 39.7474 2.06662 -1.44429 GPRESSAVG: 41562000 11.2098 -42.6367 41.7031 -45.5577 5.44228 1.75127 39.3436 4.10119 -0.836774 TIMING: 41562000 CPU: 3565.33, 0.00894051/step Wall: 3565.33, 0.00894051/step, 20.9556 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41562000 1859.6397 10404.2261 6877.8933 84.2945 -67509.8607 -674.9351 0.0000 0.0000 21682.5802 -27276.1619 306.4075 -48958.7421 -27111.5777 310.5028 -348.9216 -316.5280 311682.2220 5.4686 5.2718 LDB: ============= START OF LOAD BALANCING ============== 3568.17 LDB: ============== END OF LOAD BALANCING =============== 3568.17 LDB: =============== DONE WITH MIGRATION ================ 3568.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3568.53 LDB: Largest compute 2511 load 0.037673 is 12.5% of average load 0.302303 LDB: Average compute 0.011320 is 3.7% of average load 0.302303 LDB: TIME 3568.53 LOAD: AVG 0.302303 MAX 0.335952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3568.53 LOAD: AVG 0.302303 MAX 0.335952 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3568.53 LOAD: AVG 0.302303 MAX 0.319852 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3568.54 LDB: =============== DONE WITH MIGRATION ================ 3568.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41562500 80.1402 216.815 -290.292 216.815 246.339 -229.801 -290.292 -229.801 539.038 GPRESSURE: 41562500 93.3282 142.927 -268.749 26.9936 299.787 -324.552 -180.701 -265.567 551.171 PRESSAVG: 41562500 55.8122 -77.5154 17.3678 -77.5154 -51.8695 52.218 17.3678 52.218 8.24714 GPRESSAVG: 41562500 56.6523 -76.7391 17.3267 -77.1827 -51.5007 53.9907 17.4983 52.1632 6.17877 TIMING: 41562500 CPU: 3569.83, 0.00899133/step Wall: 3569.83, 0.00899134/step, 21.0734 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41562500 1861.6464 10374.6669 6871.6078 83.9526 -67952.8385 -380.2016 0.0000 0.0000 21980.0210 -27161.1453 310.6108 -49141.1663 -26981.8465 310.4675 288.5059 314.7620 310780.8982 4.0633 3.7768 PRESSURE: 41563000 -200.003 -171.309 175.052 -171.309 8.91743 -180.826 175.052 -180.826 -603.373 GPRESSURE: 41563000 -255.531 -431.27 218.382 -184.735 -84.196 -76.1437 33.1511 -224.935 -444.583 PRESSAVG: 41563000 10.1578 -16.4152 52.1996 -16.4152 -33.9976 4.00327 52.1996 4.00327 -25.0292 GPRESSAVG: 41563000 8.28113 -18.1048 51.1681 -16.4228 -33.5379 3.5409 50.1694 4.50813 -22.2897 TIMING: 41563000 CPU: 3574.35, 0.00904539/step Wall: 3574.35, 0.00904539/step, 21.1989 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41563000 1854.7806 10294.5376 6907.8182 83.9892 -68180.2591 -352.9127 0.0000 0.0000 21873.5558 -27518.4903 309.1063 -49392.0461 -27341.9331 309.0068 -264.8195 -261.4364 311397.3544 -16.2896 -15.8488 PRESSURE: 41563500 -291.532 301.027 395.36 301.027 -298.404 305.722 395.36 305.722 -129.177 GPRESSURE: 41563500 -109.469 110.789 408.258 -45.1727 -363.067 209.13 231.238 130.378 -224.951 PRESSAVG: 41563500 -21.5592 15.6897 57.0169 15.6897 7.49921 0.619161 57.0169 0.619161 18.4731 GPRESSAVG: 41563500 -18.0285 17.2595 55.8146 14.7935 4.91197 -1.00786 58.8015 -1.75996 15.8369 TIMING: 41563500 CPU: 3578.85, 0.00900502/step Wall: 3578.85, 0.00900501/step, 21.103 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41563500 1874.1072 10394.8093 6910.7843 83.0211 -68053.7204 -477.3049 0.0000 0.0000 22005.3470 -27262.9564 310.9687 -49268.3034 -27098.5078 309.5579 -239.7044 -232.4955 311504.4883 1.4710 0.9068 LDB: ============= START OF LOAD BALANCING ============== 3582.6 LDB: ============== END OF LOAD BALANCING =============== 3582.6 LDB: =============== DONE WITH MIGRATION ================ 3582.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3582.96 LDB: Largest compute 137 load 0.038824 is 12.9% of average load 0.302077 LDB: Average compute 0.011375 is 3.8% of average load 0.302077 LDB: TIME 3582.96 LOAD: AVG 0.302077 MAX 0.327261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3582.96 LOAD: AVG 0.302077 MAX 0.327261 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3582.96 LOAD: AVG 0.302077 MAX 0.320114 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3582.97 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3582.97 PRESSURE: 41564000 -651.277 -40.7627 155.124 -40.7627 197.864 91.5387 155.124 91.5387 128.304 GPRESSURE: 41564000 -658.019 -165.543 184.9 12.1233 265.21 135.188 101.088 270.709 123.49 PRESSAVG: 41564000 -36.4472 -44.1818 18.6325 -44.1818 15.9181 3.16732 18.6325 3.16732 -12.4005 GPRESSAVG: 41564000 -37.7373 -44.0903 19.3332 -42.7441 15.7147 0.469526 17.3827 5.20476 -10.7587 TIMING: 41564000 CPU: 3583.36, 0.00900895/step Wall: 3583.36, 0.00900895/step, 21.111 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41564000 1892.8874 10174.3446 6944.5606 82.4780 -67908.3619 -621.7133 0.0000 0.0000 22094.9126 -27340.8920 312.2344 -49435.8046 -27164.6610 310.6756 -108.3695 -89.7727 310696.3946 -10.9766 -10.9271 PRESSURE: 41564500 -96.0229 311.425 397.678 311.425 178.73 -436.305 397.678 -436.305 317.408 GPRESSURE: 41564500 -127.414 180.639 511.258 178.84 454.625 -298.54 290.003 -213.481 134.309 PRESSAVG: 41564500 34.2083 1.84735 -1.29924 1.84735 -30.887 16.1577 -1.29924 16.1577 -11.1 GPRESSAVG: 41564500 35.1311 2.01457 -0.562592 1.97507 -31.5135 17.2695 0.453974 16.638 -12.2433 TIMING: 41564500 CPU: 3587.85, 0.00897572/step Wall: 3587.85, 0.00897572/step, 21.0319 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41564500 1840.1096 10270.9411 6866.5604 76.7510 -67848.4557 -644.8107 0.0000 0.0000 21904.8599 -27534.0445 309.5486 -49438.9044 -27362.7609 309.0686 133.3718 153.8398 310552.0611 -2.5929 -2.8753 WRITING COORDINATES TO DCD FILE AT STEP 41565000 WRITING COORDINATES TO RESTART FILE AT STEP 41565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41565000 218.909 205.67 223.257 205.67 -441.79 11.7348 223.257 11.7348 196.148 GPRESSURE: 41565000 133.828 225.649 246.91 239.562 -391.554 -44.8282 308.057 30.5937 234.291 PRESSAVG: 41565000 8.92936 -34.913 -73.2071 -34.913 -29.2976 76.3977 -73.2071 76.3977 5.3909 GPRESSAVG: 41565000 7.75428 -35.3673 -74.6022 -33.557 -28.2962 76.593 -72.2846 76.3714 7.83653 TIMING: 41565000 CPU: 3592.35, 0.00900628/step Wall: 3592.35, 0.00900628/step, 21.1022 hours remaining, 3665.804688 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: 41565000 1882.3673 10300.7521 6972.0155 83.6815 -67703.9529 -586.4961 0.0000 0.0000 21616.0278 -27435.6048 305.4670 -49051.6326 -27275.5145 308.7377 -8.9110 -7.8119 311115.5438 -4.9925 -4.2351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41565000 LDB: ============= START OF LOAD BALANCING ============== 3597.01 LDB: ============== END OF LOAD BALANCING =============== 3597.01 LDB: =============== DONE WITH MIGRATION ================ 3597.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3597.37 LDB: Largest compute 104 load 0.040302 is 13.3% of average load 0.302487 LDB: Average compute 0.011369 is 3.8% of average load 0.302487 LDB: TIME 3597.37 LOAD: AVG 0.302487 MAX 0.32679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3597.38 LOAD: AVG 0.302487 MAX 0.32679 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3597.38 LOAD: AVG 0.302487 MAX 0.320546 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3597.38 LDB: =============== DONE WITH MIGRATION ================ 3597.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 41565500 227.566 71.2259 107.13 71.2259 176.81 -243.491 107.13 -243.491 187.442 GPRESSURE: 41565500 262.482 53.7294 22.2942 -11.8211 225.263 -172.571 59.5535 -408.345 182.134 PRESSAVG: 41565500 34.3285 -17.6004 11.8075 -17.6004 -16.587 45.008 11.8075 45.008 -20.2084 GPRESSAVG: 41565500 34.2344 -17.2402 11.4784 -19.6615 -18.3426 45.9253 9.38314 43.5431 -19.3362 TIMING: 41565500 CPU: 3596.88, 0.00906532/step Wall: 3596.88, 0.00906532/step, 21.2393 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41565500 1858.0091 10338.1574 6922.8595 77.4639 -67920.1095 -609.8856 0.0000 0.0000 21936.3582 -27397.1470 309.9938 -49333.5052 -27218.8420 309.4184 197.2729 223.2930 310693.3701 -0.8223 -1.1481 PRESSURE: 41566000 -22.4172 171.354 49.4769 171.354 -155.681 -75.0458 49.4769 -75.0458 220.803 GPRESSURE: 41566000 -7.05015 -85.051 -34.0433 38.5608 -18.8364 25.7411 3.29977 -228.837 175.643 PRESSAVG: 41566000 33.7498 13.7324 -2.23617 13.7324 -50.869 11.6935 -2.23617 11.6935 50.0503 GPRESSAVG: 41566000 34.238 13.2203 -1.96363 15.1966 -48.9882 10.7942 -0.975106 11.726 49.1344 TIMING: 41566000 CPU: 3601.38, 0.00900223/step Wall: 3601.38, 0.00900223/step, 21.0902 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41566000 1886.7668 10261.8597 6880.3135 78.9751 -67826.7234 -515.2485 0.0000 0.0000 21704.3517 -27529.7051 306.7152 -49234.0568 -27356.6206 308.5318 14.2349 49.9189 310956.9513 10.9770 11.4614 PRESSURE: 41566500 430.767 240.375 64.6814 240.375 190.725 43.8515 64.6814 43.8515 464.279 GPRESSURE: 41566500 475.591 75.4201 79.1463 163.356 109.855 156.847 -0.957791 96.4286 603.94 PRESSAVG: 41566500 19.0587 44.7064 5.50652 44.7064 1.00897 -19.1378 5.50652 -19.1378 -17.3352 GPRESSAVG: 41566500 18.4466 43.2334 5.28099 44.5806 2.00553 -18.7457 5.2632 -16.9748 -16.7714 TIMING: 41566500 CPU: 3605.89, 0.00902399/step Wall: 3605.89, 0.00902399/step, 21.1399 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41566500 1861.5881 10298.1915 6903.8515 73.6295 -67996.2162 -459.7004 0.0000 0.0000 21834.7296 -27483.9263 308.5576 -49318.6559 -27312.5730 309.0153 361.9237 396.4617 311455.5783 0.9108 1.2269 LDB: ============= START OF LOAD BALANCING ============== 3611.44 LDB: ============== END OF LOAD BALANCING =============== 3611.44 LDB: =============== DONE WITH MIGRATION ================ 3611.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3611.8 LDB: Largest compute 130 load 0.038166 is 12.6% of average load 0.301978 LDB: Average compute 0.011321 is 3.7% of average load 0.301978 LDB: TIME 3611.81 LOAD: AVG 0.301978 MAX 0.332117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3611.81 LOAD: AVG 0.301978 MAX 0.332117 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3611.81 LOAD: AVG 0.301978 MAX 0.320051 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3611.81 LDB: =============== DONE WITH MIGRATION ================ 3611.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41567000 496.469 -421.677 48.2041 -421.677 64.918 100.902 48.2041 100.902 166.533 GPRESSURE: 41567000 565.32 -389.042 94.1165 -299.922 71.3231 -42.44 -112.142 -25.9397 130.564 PRESSAVG: 41567000 2.18757 11.1876 -31.7552 11.1876 -3.56668 -2.56088 -31.7552 -2.56088 4.28564 GPRESSAVG: 41567000 1.8602 11.906 -32.0863 12.1807 -3.23457 -2.38764 -29.9891 -1.54933 4.53697 TIMING: 41567000 CPU: 3610.41, 0.00903308/step Wall: 3610.41, 0.00903308/step, 21.16 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41567000 1838.3890 10416.8042 6984.6131 93.4400 -67935.3097 -641.0531 0.0000 0.0000 21966.2304 -27276.8861 310.4159 -49243.1165 -27098.9398 309.8242 242.6397 255.7357 310924.6606 0.9688 1.0542 PRESSURE: 41567500 -217.738 -28.2106 211.44 -28.2106 206.854 -115.19 211.44 -115.19 56.8905 GPRESSURE: 41567500 -127.105 67.557 180.624 -23.5351 138.552 -217.245 228.399 -131.73 53.6058 PRESSAVG: 41567500 -18.3773 -34.8098 -24.7338 -34.8098 -51.2897 7.95015 -24.7338 7.95015 28.6991 GPRESSAVG: 41567500 -18.5246 -32.803 -25.0814 -34.7164 -51.466 8.02112 -25.649 6.98209 27.5456 TIMING: 41567500 CPU: 3614.9, 0.00898633/step Wall: 3614.9, 0.00898633/step, 21.0492 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41567500 1868.9266 10412.9502 6879.0605 89.7004 -67980.1142 -616.9395 0.0000 0.0000 22151.2263 -27195.1897 313.0302 -49346.4159 -27021.3002 310.9951 15.3355 21.6844 311187.5360 -13.6560 -14.1484 PRESSURE: 41568000 -197.422 -493.491 -243.909 -493.491 -75.8023 -234.04 -243.909 -234.04 381.426 GPRESSURE: 41568000 18.1666 -523.781 -185.528 -305.368 -68.7795 -365.33 -148.601 -189.657 296.518 PRESSAVG: 41568000 1.07409 -60.9464 -111.18 -60.9464 -38.381 -38.2316 -111.18 -38.2316 23.9834 GPRESSAVG: 41568000 2.72189 -60.58 -110.805 -61.5634 -37.0301 -38.2803 -110.596 -36.5321 25.1933 TIMING: 41568000 CPU: 3619.39, 0.00896421/step Wall: 3619.39, 0.00896421/step, 20.9962 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41568000 1884.4960 10405.8252 6817.4864 82.0357 -68074.8869 -483.9272 0.0000 0.0000 22143.3734 -27225.5974 312.9192 -49368.9708 -27058.6998 310.7499 36.0671 81.9683 312274.3545 -4.4412 -3.0383 PRESSURE: 41568500 186.251 -15.87 -79.7541 -15.87 -276.445 186.557 -79.7541 186.557 390.728 GPRESSURE: 41568500 281.765 174.825 -93.9321 -98.8017 -388.565 141.211 52.8178 168.338 454.675 PRESSAVG: 41568500 -12.4309 -92.9861 -127.779 -92.9861 -19.8512 24.168 -127.779 24.168 16.9242 GPRESSAVG: 41568500 -10.6427 -92.4541 -128.99 -93.5587 -19.1494 25.343 -127.871 22.6755 16.9297 TIMING: 41568500 CPU: 3623.91, 0.00903813/step Wall: 3623.91, 0.00903812/step, 21.168 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41568500 1803.9399 10405.2016 6833.5433 91.7758 -67968.9670 -426.8017 0.0000 0.0000 21773.7649 -27487.5433 307.6961 -49261.3082 -27315.6722 309.5214 100.1780 115.9584 310415.6913 -5.1193 -4.2875 LDB: ============= START OF LOAD BALANCING ============== 3625.85 LDB: ============== END OF LOAD BALANCING =============== 3625.85 LDB: =============== DONE WITH MIGRATION ================ 3625.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3626.22 LDB: Largest compute 104 load 0.040731 is 13.5% of average load 0.302031 LDB: Average compute 0.011327 is 3.8% of average load 0.302031 LDB: TIME 3626.22 LOAD: AVG 0.302031 MAX 0.327877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3626.22 LOAD: AVG 0.302031 MAX 0.327877 PROXIES: TOTAL 1119 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3626.22 LOAD: AVG 0.302031 MAX 0.319806 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3626.23 LDB: =============== DONE WITH MIGRATION ================ 3626.23 Info: useSync: 1 useProxySync: 0 PRESSURE: 41569000 176.612 -407.831 49.9675 -407.831 94.8508 -209.22 49.9675 -209.22 -232.084 GPRESSURE: 41569000 123.488 -221.797 81.9896 -464.996 169.198 -194.888 -89.3866 -8.28849 -236.223 PRESSAVG: 41569000 29.3489 -66.119 -19.5867 -66.119 -13.6596 33.2042 -19.5867 33.2042 28.0596 GPRESSAVG: 41569000 27.3332 -65.659 -19.3717 -64.3691 -13.2389 33.7126 -19.5641 34.499 27.8957 TIMING: 41569000 CPU: 3628.44, 0.00907892/step Wall: 3628.44, 0.00907893/step, 21.2623 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41569000 1826.5481 10436.7798 6923.3697 81.9836 -67498.2360 -927.9145 0.0000 0.0000 22046.3977 -27111.0716 311.5488 -49157.4693 -26945.0420 310.0452 13.1262 18.8208 311111.8728 14.5830 13.9967 PRESSURE: 41569500 95.2291 -141.926 134.853 -141.926 175.132 -45.5824 134.853 -45.5824 -287.265 GPRESSURE: 41569500 56.5893 -150.22 47.0038 -64.1727 115.585 16.2168 66.3056 14.8954 -212.36 PRESSAVG: 41569500 32.6436 0.760712 -30.0935 0.760712 18.3102 -2.85565 -30.0935 -2.85565 49.0519 GPRESSAVG: 41569500 31.9349 0.876821 -29.5782 0.00747033 17.5941 -2.20533 -27.7359 -1.85181 50.2838 TIMING: 41569500 CPU: 3632.99, 0.00908274/step Wall: 3632.99, 0.00908273/step, 21.27 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41569500 1829.3595 10457.5066 6941.8285 94.8348 -67742.8740 -474.8529 0.0000 0.0000 22019.4137 -26874.7838 311.1675 -48894.1975 -26706.5647 310.7743 -5.6346 -13.3951 312306.5852 33.3353 33.2710 WRITING COORDINATES TO DCD FILE AT STEP 41570000 WRITING COORDINATES TO RESTART FILE AT STEP 41570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41570000 -537.987 -411.205 -411.432 -411.205 -330.253 -15.1554 -411.432 -15.1554 -132.931 GPRESSURE: 41570000 -390.265 -328.825 -414.362 -261.614 -429.949 -34.7223 -335.543 -10.5935 -147.953 PRESSAVG: 41570000 20.6361 -55.7091 -70.8165 -55.7091 -4.14442 53.4931 -70.8165 53.4931 19.4204 GPRESSAVG: 41570000 19.6743 -54.5273 -69.7673 -55.6743 -4.46146 52.2946 -71.7043 52.7306 18.4721 TIMING: 41570000 CPU: 3637.54, 0.00910019/step Wall: 3637.54, 0.00910019/step, 21.3096 hours remaining, 3665.804688 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: 41570000 1841.5053 10388.3302 6868.8331 78.4887 -67505.8880 -695.1541 0.0000 0.0000 21902.2727 -27121.6121 309.5121 -49023.8848 -26952.0736 310.7742 -333.7237 -322.7224 311787.9759 11.9707 11.2283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41570000 LDB: ============= START OF LOAD BALANCING ============== 3640.39 LDB: ============== END OF LOAD BALANCING =============== 3640.39 LDB: =============== DONE WITH MIGRATION ================ 3640.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3640.76 LDB: Largest compute 98 load 0.037776 is 12.5% of average load 0.302134 LDB: Average compute 0.011357 is 3.8% of average load 0.302134 LDB: TIME 3640.77 LOAD: AVG 0.302134 MAX 0.333693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3640.77 LOAD: AVG 0.302134 MAX 0.333693 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3640.77 LOAD: AVG 0.302134 MAX 0.320096 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3640.77 LDB: =============== DONE WITH MIGRATION ================ 3640.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 41570500 282.058 -208.015 65.6417 -208.015 -224.074 -176.746 65.6417 -176.746 472.714 GPRESSURE: 41570500 176.408 -152.753 3.8491 -249.487 -90.2762 -205.937 113.406 -280.494 476.622 PRESSAVG: 41570500 59.6682 -32.7828 -43.6698 -32.7828 -37.858 -1.55239 -43.6698 -1.55239 31.7414 GPRESSAVG: 41570500 57.8013 -31.6913 -42.7803 -34.1589 -37.3397 0.52373 -44.9061 -3.24846 30.8055 TIMING: 41570500 CPU: 3642.08, 0.00907843/step Wall: 3642.08, 0.00907843/step, 21.2574 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41570500 1877.2240 10317.5335 6913.8668 75.8606 -67684.8065 -672.2629 0.0000 0.0000 22007.4270 -27165.1574 310.9981 -49172.5844 -26997.8309 310.6527 176.8992 187.5844 310726.3630 17.8505 17.0890 PRESSURE: 41571000 174.938 -25.6406 63.6331 -25.6406 136.148 177.032 63.6331 177.032 111.387 GPRESSURE: 41571000 140.523 27.8874 -14.4348 -23.9033 160.194 272.164 157.804 167.654 153.654 PRESSAVG: 41571000 100.982 -6.09744 -40.333 -6.09744 -48.6539 12.5839 -40.333 12.5839 -7.30138 GPRESSAVG: 41571000 102.608 -7.45392 -39.9181 -6.38193 -49.1679 14.7715 -38.9406 12.0426 -8.61688 TIMING: 41571000 CPU: 3646.6, 0.00905339/step Wall: 3646.6, 0.00905339/step, 21.1975 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41571000 1812.1123 10454.0414 6896.4357 80.1557 -67595.2966 -681.5897 0.0000 0.0000 21998.0752 -27036.0660 310.8659 -49034.1412 -26863.1449 310.8912 140.8247 151.4572 311131.9824 15.0090 14.9411 PRESSURE: 41571500 -197.088 24.8822 88.4131 24.8822 -411.96 140.465 88.4131 140.465 90.2491 GPRESSURE: 41571500 -48.6217 29.2712 -19.8113 -96.1343 -412.823 46.7412 -62.2115 90.9765 72.3963 PRESSAVG: 41571500 -17.2843 55.6259 19.2879 55.6259 -28.2473 0.939507 19.2879 0.939507 22.1216 GPRESSAVG: 41571500 -16.4316 55.8026 19.4035 56.1079 -27.18 -0.22842 19.3028 2.51716 21.7417 TIMING: 41571500 CPU: 3651.14, 0.00906828/step Wall: 3651.14, 0.00906828/step, 21.2311 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41571500 1860.5687 10355.1847 6873.1973 83.2486 -67649.2177 -670.8731 0.0000 0.0000 22134.9204 -27012.9712 312.7997 -49147.8916 -26836.3627 311.3819 -172.9329 -129.6829 312198.5883 -7.8033 -7.2900 LDB: ============= START OF LOAD BALANCING ============== 3654.92 LDB: ============== END OF LOAD BALANCING =============== 3654.92 LDB: =============== DONE WITH MIGRATION ================ 3654.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3655.29 LDB: Largest compute 98 load 0.040338 is 13.4% of average load 0.301496 LDB: Average compute 0.011339 is 3.8% of average load 0.301496 LDB: TIME 3655.3 LOAD: AVG 0.301496 MAX 0.331935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3655.3 LOAD: AVG 0.301496 MAX 0.331935 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3655.3 LOAD: AVG 0.301496 MAX 0.319079 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3655.3 LDB: =============== DONE WITH MIGRATION ================ 3655.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41572000 129.911 1.26719 206.372 1.26719 -201.153 403.152 206.372 403.152 65.3744 GPRESSURE: 41572000 46.8071 86.1491 150.627 18.6341 15.1671 282.602 146.746 354.201 -64.6323 PRESSAVG: 41572000 40.2347 -22.813 4.11194 -22.813 11.1094 20.6049 4.11194 20.6049 -18.3675 GPRESSAVG: 41572000 41.306 -23.0386 5.22619 -21.3561 10.6621 19.8823 4.07442 19.7183 -16.8434 TIMING: 41572000 CPU: 3655.71, 0.00914184/step Wall: 3655.71, 0.00914184/step, 21.4021 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41572000 1882.2340 10228.8256 6939.2583 90.0777 -67675.5119 -539.0925 0.0000 0.0000 21998.0622 -27076.1467 310.8657 -49074.2089 -26903.0026 310.5767 -1.9561 -0.8860 311079.4335 10.9922 11.7082 PRESSURE: 41572500 813.65 -150.172 -203.487 -150.172 -251.428 433.217 -203.487 433.217 -129.952 GPRESSURE: 41572500 622.192 -85.835 -255.687 -57.2012 -5.56042 406.701 -115.144 482.202 -163.127 PRESSAVG: 41572500 80.0488 -23.0091 78.0437 -23.0091 -22.8001 38.9422 78.0437 38.9422 -8.48967 GPRESSAVG: 41572500 82.1697 -22.5062 77.1465 -24.2104 -22.5431 41.2706 78.2129 38.4622 -7.84536 TIMING: 41572500 CPU: 3660.2, 0.00898989/step Wall: 3660.2, 0.00898989/step, 21.0451 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41572500 1842.0712 10427.7835 6870.7866 81.0796 -67778.3030 -558.4102 0.0000 0.0000 21828.7845 -27286.2078 308.4736 -49114.9923 -27129.1403 310.9386 144.0900 151.1680 312408.3676 16.2530 17.2604 PRESSURE: 41573000 -226.746 -6.29775 -343.727 -6.29775 -262.026 -75.6787 -343.727 -75.6787 455.595 GPRESSURE: 41573000 -182.691 59.7983 -267.651 95.8144 -188.582 88.6157 -297.524 -285.057 441.861 PRESSAVG: 41573000 -27.7798 20.8659 -39.8195 20.8659 -10.4369 104.797 -39.8195 104.797 -7.54566 GPRESSAVG: 41573000 -28.6887 20.352 -40.3625 20.7172 -12.3271 103.679 -39.2054 105.383 -7.00795 TIMING: 41573000 CPU: 3664.69, 0.00896798/step Wall: 3664.69, 0.00896798/step, 20.9925 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41573000 1834.2279 10373.0775 6858.7520 83.9976 -67876.0454 -493.6705 0.0000 0.0000 21837.7864 -27381.8746 308.6008 -49219.6610 -27220.4138 308.8573 -11.0590 23.5295 312075.0968 -15.2541 -16.0079 LDB: ============= START OF LOAD BALANCING ============== 3669.34 LDB: ============== END OF LOAD BALANCING =============== 3669.34 LDB: =============== DONE WITH MIGRATION ================ 3669.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3669.7 LDB: Largest compute 2520 load 0.040314 is 13.3% of average load 0.302912 LDB: Average compute 0.011370 is 3.8% of average load 0.302912 LDB: TIME 3669.71 LOAD: AVG 0.302912 MAX 0.334114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3669.71 LOAD: AVG 0.302912 MAX 0.334114 PROXIES: TOTAL 1118 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3669.71 LOAD: AVG 0.302912 MAX 0.320748 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3669.71 LDB: =============== DONE WITH MIGRATION ================ 3669.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 41573500 267.283 75.1064 -157.684 75.1064 -99.3541 -382.542 -157.684 -382.542 -116.539 GPRESSURE: 41573500 251.157 -124.245 -161.85 -62.8783 -210.781 -186.439 -162.562 -367.029 33.346 PRESSAVG: 41573500 3.60668 -18.8311 -30.4205 -18.8311 15.4392 47.9989 -30.4205 47.9989 -3.30983 GPRESSAVG: 41573500 4.50072 -18.6739 -27.9149 -16.9107 15.0806 50.0032 -30.3933 47.3813 -3.71159 TIMING: 41573500 CPU: 3669.21, 0.00903855/step Wall: 3669.21, 0.00903855/step, 21.1565 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41573500 1822.5419 10356.8584 6891.7072 79.7133 -67747.8182 -727.8264 0.0000 0.0000 21866.4648 -27458.3590 309.0061 -49324.8238 -27289.3877 308.5020 17.1300 24.5739 310159.6327 5.2453 5.2899 PRESSURE: 41574000 394.131 -3.87231 -122.917 -3.87231 160.225 -30.2993 -122.917 -30.2993 615.001 GPRESSURE: 41574000 341.27 -59.1183 -106.651 66.6987 264.899 -163.24 68.2902 -43.0529 581.63 PRESSAVG: 41574000 13.0326 -13.9865 -50.3913 -13.9865 -36.2405 20.3836 -50.3913 20.3836 -8.65129 GPRESSAVG: 41574000 15.5514 -13.8698 -51.6316 -13.6404 -34.0111 19.2791 -51.3785 21.0029 -9.11267 TIMING: 41574000 CPU: 3673.7, 0.00899389/step Wall: 3673.7, 0.00899389/step, 21.0507 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41574000 1832.5394 10247.4591 6892.0554 90.5266 -68104.6826 -392.5847 0.0000 0.0000 21964.4971 -27470.1896 310.3914 -49434.6867 -27295.6900 308.9767 389.7856 395.9330 310944.2511 -10.6197 -9.1908 PRESSURE: 41574500 72.3933 -251.362 -289.447 -251.362 72.6272 -70.6652 -289.447 -70.6652 50.2846 GPRESSURE: 41574500 214.646 -283.262 -141.078 -146.87 42.5155 -74.5683 -77.7589 -153.18 16.1577 PRESSAVG: 41574500 21.6421 3.63517 -61.021 3.63517 -17.2969 24.3087 -61.021 24.3087 14.9044 GPRESSAVG: 41574500 23.0425 6.50663 -60.3842 4.79873 -19.6875 24.0993 -60.5457 22.6547 16.0705 TIMING: 41574500 CPU: 3678.24, 0.00907162/step Wall: 3678.24, 0.00907162/step, 21.2314 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41574500 1802.8928 10384.4421 6929.6739 79.8368 -67945.4198 -649.7243 0.0000 0.0000 21986.6443 -27411.6542 310.7044 -49398.2985 -27248.4465 308.9431 65.1017 91.1065 310941.5072 6.4165 6.4752 LDB: ============= START OF LOAD BALANCING ============== 3683.79 LDB: ============== END OF LOAD BALANCING =============== 3683.79 LDB: =============== DONE WITH MIGRATION ================ 3683.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3684.16 LDB: Largest compute 2512 load 0.037437 is 12.4% of average load 0.301945 LDB: Average compute 0.011306 is 3.7% of average load 0.301945 LDB: TIME 3684.16 LOAD: AVG 0.301945 MAX 0.331007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3684.16 LOAD: AVG 0.301945 MAX 0.331007 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3684.16 LOAD: AVG 0.301945 MAX 0.319365 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3684.17 LDB: =============== DONE WITH MIGRATION ================ 3684.17 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41575000 WRITING COORDINATES TO RESTART FILE AT STEP 41575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41575000 -49.3465 184.461 -84.3012 184.461 -473.145 -246.378 -84.3012 -246.378 -211.457 GPRESSURE: 41575000 -79.6962 80.6607 -11.7885 80.0284 -405.634 -207.085 -266.708 0.055026 -204.374 PRESSAVG: 41575000 -8.97064 97.8958 30.1557 97.8958 22.3869 44.6998 30.1557 44.6998 23.0681 GPRESSAVG: 41575000 -7.38216 98.0713 30.0066 98.6376 23.5221 44.7471 30.3283 45.6282 22.1839 TIMING: 41575000 CPU: 3682.77, 0.00907202/step Wall: 3682.77, 0.00907202/step, 21.2311 hours remaining, 3665.804688 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: 41575000 1870.5908 10337.3534 6890.9967 80.8777 -67698.2805 -684.8081 0.0000 0.0000 21893.7225 -27309.5475 309.3912 -49203.2700 -27121.2911 310.3620 -244.6498 -229.9012 313410.8502 12.1614 12.7746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41575000 PRESSURE: 41575500 -371.814 48.5475 -365.666 48.5475 -167.833 124.564 -365.666 124.564 -176.473 GPRESSURE: 41575500 -379.619 -101.187 -370.205 85.665 -15.7072 108.678 -116.893 -25.0378 -229.709 PRESSAVG: 41575500 22.7733 58.2152 26.5492 58.2152 -5.06163 -0.0599433 26.5492 -0.0599433 -16.4148 GPRESSAVG: 41575500 21.3007 58.5523 26.5977 58.6745 -5.10874 -0.122453 27.9493 -0.702933 -15.0372 TIMING: 41575500 CPU: 3687.28, 0.00900681/step Wall: 3687.28, 0.00900681/step, 21.0772 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41575500 1884.2249 10396.7065 6890.9637 95.4880 -67924.6468 -480.0705 0.0000 0.0000 21984.4189 -27152.9152 310.6729 -49137.3342 -26989.2194 310.8022 -238.7067 -208.3451 311874.4552 0.4323 0.3849 PRESSURE: 41576000 -12.4064 347.958 -17.1721 347.958 -105.001 -133.981 -17.1721 -133.981 146.152 GPRESSURE: 41576000 43.9005 432.038 38.7898 225.04 -105.733 -237.808 61.9765 179.011 116.225 PRESSAVG: 41576000 -34.7133 16.496 33.8512 16.496 28.0993 -20.4549 33.8512 -20.4549 16.1039 GPRESSAVG: 41576000 -34.9484 16.9254 37.0749 15.1678 28.0796 -21.7096 33.2366 -20.9576 14.3427 TIMING: 41576000 CPU: 3691.76, 0.0089735/step Wall: 3691.76, 0.0089735/step, 20.998 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41576000 1889.9923 10333.9442 6903.8917 71.0805 -67659.3699 -571.0257 0.0000 0.0000 21816.2507 -27215.2362 308.2965 -49031.4869 -27046.3380 310.8478 9.5815 18.1308 312713.6000 3.1633 2.4913 PRESSURE: 41576500 -526.902 -25.7042 -20.6237 -25.7042 217.664 13.5199 -20.6237 13.5199 689.759 GPRESSURE: 41576500 -323.546 -83.6697 104.739 -127.817 200.063 -70.4496 -155.491 132.344 489.316 PRESSAVG: 41576500 62.7021 43.0294 -21.2654 43.0294 -2.20665 -54.9116 -21.2654 -54.9116 35.541 GPRESSAVG: 41576500 64.1084 41.3574 -21.8212 44.2087 -2.68453 -55.9975 -22.5727 -54.3772 36.4608 TIMING: 41576500 CPU: 3696.26, 0.00899171/step Wall: 3696.26, 0.00899171/step, 21.0394 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41576500 1856.2997 10403.2779 6926.4006 97.2476 -67717.7214 -649.1264 0.0000 0.0000 21671.6685 -27411.9536 306.2533 -49083.6221 -27247.0045 309.9165 126.8402 121.9444 311797.7713 32.0121 32.6282 LDB: ============= START OF LOAD BALANCING ============== 3698.21 LDB: ============== END OF LOAD BALANCING =============== 3698.21 LDB: =============== DONE WITH MIGRATION ================ 3698.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3698.57 LDB: Largest compute 2492 load 0.035824 is 11.9% of average load 0.300644 LDB: Average compute 0.011340 is 3.8% of average load 0.300644 LDB: TIME 3698.57 LOAD: AVG 0.300644 MAX 0.328368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3698.58 LOAD: AVG 0.300644 MAX 0.328368 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3698.58 LOAD: AVG 0.300644 MAX 0.317944 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3698.58 LDB: =============== DONE WITH MIGRATION ================ 3698.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41577000 144.049 -114.273 -299.863 -114.273 145.905 292.423 -299.863 292.423 387.508 GPRESSURE: 41577000 303.638 -183.867 -131.634 -13.324 147.795 16.6879 -98.0458 273.393 205.352 PRESSAVG: 41577000 -38.7623 -49.6518 -10.576 -49.6518 29.6391 20.8045 -10.576 20.8045 -20.7745 GPRESSAVG: 41577000 -37.2516 -47.8818 -8.81407 -51.7254 31.5017 20.2901 -11.7302 19.4848 -22.3743 TIMING: 41577000 CPU: 3700.84, 0.00916598/step Wall: 3700.84, 0.00916598/step, 21.4458 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41577000 1891.5952 10298.2174 6872.5979 84.8938 -67762.4440 -479.4162 0.0000 0.0000 21934.2959 -27160.2598 309.9646 -49094.5557 -26988.4454 308.6269 225.8208 218.9286 312161.5742 -9.9659 -9.3747 PRESSURE: 41577500 433.003 -261.856 186.849 -261.856 -559.197 236.865 186.849 236.865 274.011 GPRESSURE: 41577500 495.084 -128.417 342.984 -316.891 -530.631 107.991 91.0433 131.134 193.809 PRESSAVG: 41577500 9.57379 19.3625 -17.3092 19.3625 13.787 18.7203 -17.3092 18.7203 -5.12421 GPRESSAVG: 41577500 9.76811 20.3817 -17.6739 19.4767 13.8516 19.4087 -17.2351 19.0252 -3.97012 TIMING: 41577500 CPU: 3705.41, 0.00912993/step Wall: 3705.41, 0.00912993/step, 21.3602 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41577500 1869.1823 10331.6930 6894.0539 72.8745 -67645.2240 -616.3272 0.0000 0.0000 22014.6719 -27079.0756 311.1004 -49093.7475 -26909.1740 310.3553 49.2721 52.7544 311846.8640 6.0789 6.5499 PRESSURE: 41578000 -1184.59 -150.352 -199.762 -150.352 -670.797 -27.907 -199.762 -27.907 382.052 GPRESSURE: 41578000 -1016.32 -92.9229 7.96779 -146.257 -723.288 13.577 -236.646 -129.946 333.518 PRESSAVG: 41578000 22.1566 -37.8013 -27.9166 -37.8013 25.2546 50.2122 -27.9166 50.2122 -6.81781 GPRESSAVG: 41578000 20.9606 -42.0881 -27.2617 -34.8079 25.9683 50.874 -28.3985 52.4203 -4.71523 TIMING: 41578000 CPU: 3709.95, 0.00909254/step Wall: 3709.95, 0.00909254/step, 21.2715 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41578000 1920.9168 10374.3389 6805.7117 78.9756 -67500.9179 -882.0248 0.0000 0.0000 21930.7247 -27272.2749 309.9141 -49202.9997 -27100.6654 310.8972 -491.1102 -468.6967 311209.0182 13.5311 14.0712 LDB: ============= START OF LOAD BALANCING ============== 3712.81 LDB: ============== END OF LOAD BALANCING =============== 3712.81 LDB: =============== DONE WITH MIGRATION ================ 3712.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3713.17 LDB: Largest compute 100 load 0.039855 is 13.2% of average load 0.301633 LDB: Average compute 0.011345 is 3.8% of average load 0.301633 LDB: TIME 3713.17 LOAD: AVG 0.301633 MAX 0.327312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3713.18 LOAD: AVG 0.301633 MAX 0.327312 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3713.18 LOAD: AVG 0.301633 MAX 0.319418 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3713.18 LDB: =============== DONE WITH MIGRATION ================ 3713.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41578500 -631.639 66.2079 164.334 66.2079 -196.789 -277.174 164.334 -277.174 152.687 GPRESSURE: 41578500 -583.834 17.9994 134.881 80.8722 -30.521 -292.084 35.9172 -385.156 55.351 PRESSAVG: 41578500 -5.47116 37.3484 -33.4922 37.3484 -12.3067 -6.5136 -33.4922 -6.5136 40.0322 GPRESSAVG: 41578500 -4.12266 38.9728 -36.0134 37.9295 -11.305 -6.7814 -30.8622 -8.1699 39.6311 TIMING: 41578500 CPU: 3714.48, 0.00904812/step Wall: 3714.48, 0.00904812/step, 21.1663 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41578500 1842.0674 10404.9506 6882.8957 80.0028 -67555.5416 -668.8009 0.0000 0.0000 22047.3934 -26967.0326 311.5628 -49014.4260 -26796.6003 310.6445 -225.2472 -186.3345 312203.0716 7.4181 8.0678 PRESSURE: 41579000 -164.991 126.785 -454.848 126.785 93.0708 -205.553 -454.848 -205.553 117.295 GPRESSURE: 41579000 4.74767 -86.1789 -456.347 269.966 -0.375252 -112.215 -256.614 -10.1552 78.186 PRESSAVG: 41579000 37.5101 -1.70656 -33.8609 -1.70656 -6.15083 -2.82719 -33.8609 -2.82719 -18.1718 GPRESSAVG: 41579000 36.9764 -2.68454 -32.5144 -2.27712 -7.23763 -3.14951 -33.395 -2.22207 -17.7862 TIMING: 41579000 CPU: 3719.03, 0.00909534/step Wall: 3719.03, 0.00909534/step, 21.2755 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41579000 1818.0981 10235.0396 6889.1524 88.5346 -67806.1221 -471.7594 0.0000 0.0000 21960.5634 -27286.4933 310.3358 -49247.0567 -27113.0037 310.6551 15.1249 27.5195 312669.1706 4.3958 3.9842 PRESSURE: 41579500 -61.8895 -198.767 -1.33498 -198.767 -520.156 -319.375 -1.33498 -319.375 -510.899 GPRESSURE: 41579500 -105.904 -277.811 -85.7789 -221.257 -578.663 -381.677 45.3915 -259.708 -451.798 PRESSAVG: 41579500 71.0861 -5.86164 7.41825 -5.86164 -75.6608 -26.9244 7.41825 -26.9244 -13.7838 GPRESSAVG: 41579500 72.6439 -6.16985 7.00029 -4.5918 -74.7943 -24.8502 7.35099 -27.7381 -13.173 TIMING: 41579500 CPU: 3723.54, 0.00903662/step Wall: 3723.54, 0.00903662/step, 21.1369 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41579500 1885.3854 10282.2278 6847.3390 92.0941 -67622.2629 -664.3878 0.0000 0.0000 21810.0647 -27369.5397 308.2090 -49179.6044 -27197.3620 308.7438 -364.3148 -378.7883 312239.4741 -6.1195 -5.1078 LDB: ============= START OF LOAD BALANCING ============== 3727.31 LDB: ============== END OF LOAD BALANCING =============== 3727.31 LDB: =============== DONE WITH MIGRATION ================ 3727.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3727.68 LDB: Largest compute 100 load 0.037146 is 12.4% of average load 0.299749 LDB: Average compute 0.011289 is 3.8% of average load 0.299749 LDB: TIME 3727.68 LOAD: AVG 0.299749 MAX 0.32395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3727.68 LOAD: AVG 0.299749 MAX 0.32395 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3727.68 LOAD: AVG 0.299749 MAX 0.31742 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3727.69 LDB: =============== DONE WITH MIGRATION ================ 3727.69 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41580000 WRITING COORDINATES TO RESTART FILE AT STEP 41580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41580000 123.452 -479.968 73.5294 -479.968 -509.625 -171.84 73.5294 -171.84 -606.342 GPRESSURE: 41580000 173.682 -245.241 -22.8775 -380.845 -666.291 -43.1615 -126.969 -390.112 -497.633 PRESSAVG: 41580000 91.0735 85.7253 38.6197 85.7253 -70.1574 11.9087 38.6197 11.9087 -13.3885 GPRESSAVG: 41580000 91.2365 84.9695 39.3513 85.7974 -70.2359 14.0341 39.0237 11.8573 -13.209 TIMING: 41580000 CPU: 3728.12, 0.00914706/step Wall: 3728.12, 0.00914706/step, 21.394 hours remaining, 3665.804688 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: 41580000 1850.9812 10299.9201 6909.8994 89.7473 -67431.0842 -742.1127 0.0000 0.0000 21883.7397 -27138.9092 309.2502 -49022.6489 -26967.0479 310.0033 -330.8385 -330.0809 311464.1156 2.5092 2.5972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41580000 PRESSURE: 41580500 -43.1674 69.7193 -374.546 69.7193 204.917 296.96 -374.546 296.96 -126.636 GPRESSURE: 41580500 -160.26 104.123 -280.524 55.9198 329.715 245.555 -442.677 321.748 -72.9515 PRESSAVG: 41580500 -21.1675 11.4747 19.352 11.4747 -63.4745 16.6026 19.352 16.6026 6.44146 GPRESSAVG: 41580500 -23.9509 13.8364 19.2445 10.9778 -62.3213 17.4637 19.1415 17.5121 8.1113 TIMING: 41580500 CPU: 3732.65, 0.00905939/step Wall: 3732.65, 0.00905939/step, 21.1877 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41580500 1832.9002 10306.6010 6914.9448 77.9594 -67595.5143 -727.8232 0.0000 0.0000 22029.1179 -27161.8143 311.3046 -49190.9322 -26988.5566 310.5675 11.7045 32.1678 311185.7133 -26.0669 -26.0536 PRESSURE: 41581000 303.866 308.366 128.468 308.366 261.591 -231.999 128.468 -231.999 123.946 GPRESSURE: 41581000 364.895 410.321 51.1326 347.511 334.088 -271.029 102.38 12.4826 122.52 PRESSAVG: 41581000 -47.6892 -40.5341 38.4772 -40.5341 81.631 -3.17273 38.4772 -3.17273 -9.7537 GPRESSAVG: 41581000 -46.7814 -40.1719 38.6529 -40.0203 79.96 -5.1889 39.0355 -3.40705 -10.1916 TIMING: 41581000 CPU: 3737.16, 0.00902457/step Wall: 3737.16, 0.00902457/step, 21.105 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41581000 1797.9327 10290.1992 6867.4770 78.0265 -67603.2458 -548.9660 0.0000 0.0000 21979.7183 -27138.8581 310.6065 -49118.5764 -26966.6284 310.4917 229.8010 273.8344 311419.1399 8.0627 7.6624 LDB: ============= START OF LOAD BALANCING ============== 3741.8 LDB: ============== END OF LOAD BALANCING =============== 3741.8 LDB: =============== DONE WITH MIGRATION ================ 3741.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3742.17 LDB: Largest compute 2505 load 0.037297 is 12.3% of average load 0.303448 LDB: Average compute 0.011352 is 3.7% of average load 0.303448 LDB: TIME 3742.17 LOAD: AVG 0.303448 MAX 0.3289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3742.17 LOAD: AVG 0.303448 MAX 0.3289 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3742.18 LOAD: AVG 0.303448 MAX 0.321604 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3742.18 LDB: =============== DONE WITH MIGRATION ================ 3742.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41581500 -112.267 344.748 -214.83 344.748 308.279 187.87 -214.83 187.87 181.119 GPRESSURE: 41581500 -31.0957 181.072 -162.091 280.43 308.162 234.156 -40.0935 295.847 182.647 PRESSAVG: 41581500 67.1377 -8.04153 -37.9599 -8.04153 -14.4843 -27.9031 -37.9599 -27.9031 -8.77279 GPRESSAVG: 41581500 68.01 -8.64085 -36.6023 -10.8599 -13.5677 -25.4788 -41.2253 -28.9554 -8.8525 TIMING: 41581500 CPU: 3741.67, 0.0090235/step Wall: 3741.67, 0.0090235/step, 21.1012 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41581500 1847.7463 10151.0366 6907.1592 67.8632 -67766.0761 -585.0481 0.0000 0.0000 22063.9326 -27313.3862 311.7966 -49377.3189 -27136.3584 310.1228 125.7104 153.2379 310558.8682 14.6269 15.1966 PRESSURE: 41582000 52.9199 -309.316 -477.085 -309.316 -6.52799 116.206 -477.085 116.206 -176.171 GPRESSURE: 41582000 34.2542 -211.013 -404.957 3.51399 -12.5308 43.478 -432.458 209.097 -40.7995 PRESSAVG: 41582000 -5.31239 11.0866 -18.5433 11.0866 -68.1275 -33.0823 -18.5433 -33.0823 15.3595 GPRESSAVG: 41582000 -5.35244 10.8673 -17.373 11.5028 -66.2704 -33.6808 -19.9699 -34.1231 17.2237 TIMING: 41582000 CPU: 3746.17, 0.00898792/step Wall: 3746.17, 0.00898792/step, 21.0168 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41582000 1846.3219 10252.8520 6887.5410 80.3763 -68022.0421 -425.7242 0.0000 0.0000 21843.4604 -27537.2146 308.6810 -49380.6750 -27364.5337 308.8230 -43.2598 -6.3587 310514.6290 -19.3601 -18.1331 PRESSURE: 41582500 221.607 -149.885 -96.0557 -149.885 301.264 183.909 -96.0557 183.909 -249.432 GPRESSURE: 41582500 260.257 -322.302 4.0952 -166.264 170.133 183.794 115.621 40.0399 -98.6113 PRESSAVG: 41582500 -14.7558 -41.5737 -29.2411 -41.5737 -16.1201 -60.2925 -29.2411 -60.2925 -5.37297 GPRESSAVG: 41582500 -13.3549 -42.5334 -30.2355 -43.195 -17.5766 -60.26 -28.8098 -60.0157 -4.67314 TIMING: 41582500 CPU: 3750.68, 0.00903014/step Wall: 3750.68, 0.00903014/step, 21.1142 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41582500 1844.8528 10106.4806 6899.0575 86.6427 -67975.6108 -409.6754 0.0000 0.0000 22023.8599 -27424.3928 311.2303 -49448.2527 -27247.3015 308.8015 91.1463 110.5928 310396.6513 -12.0830 -11.8682 LDB: ============= START OF LOAD BALANCING ============== 3756.28 LDB: ============== END OF LOAD BALANCING =============== 3756.28 LDB: =============== DONE WITH MIGRATION ================ 3756.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3756.64 LDB: Largest compute 2492 load 0.038254 is 12.7% of average load 0.301713 LDB: Average compute 0.011364 is 3.8% of average load 0.301713 LDB: TIME 3756.64 LOAD: AVG 0.301713 MAX 0.329288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3756.65 LOAD: AVG 0.301713 MAX 0.329288 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3756.65 LOAD: AVG 0.301713 MAX 0.319777 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3756.65 LDB: =============== DONE WITH MIGRATION ================ 3756.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41583000 14.2457 42.6123 -90.0112 42.6123 -207.677 -178.2 -90.0112 -178.2 191.628 GPRESSURE: 41583000 147.2 -162.507 -46.45 97.8091 -244.071 -105.692 -201.397 -213.76 231.515 PRESSAVG: 41583000 97.7284 -2.47279 -31.1544 -2.47279 -22.5317 -8.97406 -31.1544 -8.97406 -40.1643 GPRESSAVG: 41583000 97.5056 -2.80385 -29.0038 -2.41582 -22.4015 -8.52282 -30.6503 -10.7104 -41.3459 TIMING: 41583000 CPU: 3755.25, 0.00913803/step Wall: 3755.25, 0.00913802/step, 21.3652 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41583000 1892.0727 10281.5394 6940.2535 83.4612 -67957.1354 -565.6977 0.0000 0.0000 22207.7486 -27117.7577 313.8289 -49325.5063 -26930.9791 310.0951 -0.6012 44.8812 310566.9994 11.6775 11.2527 PRESSURE: 41583500 -183.627 -133.713 -261.753 -133.713 1.2999 17.4873 -261.753 17.4873 -20.744 GPRESSURE: 41583500 -254.033 -154.693 -318.329 -388.492 89.1483 3.66704 -292.424 -0.762275 -20.7392 PRESSAVG: 41583500 -33.6247 4.42861 -6.33352 4.42861 43.4998 57.2055 -6.33352 57.2055 22.4266 GPRESSAVG: 41583500 -34.3543 5.91441 -7.28153 6.73306 42.739 54.9268 -7.52513 59.5013 21.3223 TIMING: 41583500 CPU: 3759.81, 0.00911674/step Wall: 3759.81, 0.00911674/step, 21.3142 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41583500 1878.3437 10374.3473 6874.1237 76.7136 -67758.0066 -668.9341 0.0000 0.0000 21914.0688 -27309.3437 309.6788 -49223.4126 -27138.7191 310.3405 -67.6904 -61.8747 310883.3039 10.7672 9.9023 PRESSURE: 41584000 -277.308 -364.602 -308.703 -364.602 -793.729 -93.9509 -308.703 -93.9509 231.652 GPRESSURE: 41584000 -359.647 -277.022 -271.41 -413.994 -671.167 78.6321 -333.395 -66.5393 227.926 PRESSAVG: 41584000 -7.49103 5.6191 -48.2801 5.6191 41.6648 39.4145 -48.2801 39.4145 37.381 GPRESSAVG: 41584000 -8.74259 4.0004 -47.5902 7.52405 40.5528 39.2152 -48.2832 39.0385 34.8258 TIMING: 41584000 CPU: 3764.37, 0.00912027/step Wall: 3764.37, 0.00912027/step, 21.3212 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41584000 1908.1799 10383.7482 6890.0662 75.1424 -67872.8145 -580.8374 0.0000 0.0000 21835.6690 -27360.8462 308.5709 -49196.5151 -27195.8860 309.4886 -279.7952 -267.6292 311661.3919 23.8516 22.2120 PRESSURE: 41584500 -86.3678 -367.078 175.491 -367.078 -54.2851 -374.892 175.491 -374.892 -115.941 GPRESSURE: 41584500 -100.915 -227.63 160.085 -339.514 -130.626 -168.585 179.332 -272.484 14.8406 PRESSAVG: 41584500 18.3179 -22.3098 -8.93836 -22.3098 39.4112 9.56024 -8.93836 9.56024 7.38338 GPRESSAVG: 41584500 20.1456 -22.0933 -9.34565 -22.619 39.7522 8.79007 -8.75433 11.2313 6.52392 TIMING: 41584500 CPU: 3768.95, 0.00915435/step Wall: 3768.95, 0.00915435/step, 21.3996 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41584500 1900.9585 10425.9151 6907.4679 81.7959 -67829.6872 -680.6833 0.0000 0.0000 21951.3262 -27242.9069 310.2053 -49194.2332 -27063.1977 310.3664 -85.5313 -72.2334 309517.9997 21.7041 22.1406 LDB: ============= START OF LOAD BALANCING ============== 3770.9 LDB: ============== END OF LOAD BALANCING =============== 3770.9 LDB: =============== DONE WITH MIGRATION ================ 3770.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3771.26 LDB: Largest compute 130 load 0.040227 is 13.3% of average load 0.302945 LDB: Average compute 0.011398 is 3.8% of average load 0.302945 LDB: TIME 3771.26 LOAD: AVG 0.302945 MAX 0.323988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3771.26 LOAD: AVG 0.302945 MAX 0.323988 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3771.27 LOAD: AVG 0.302945 MAX 0.320988 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3771.27 LDB: =============== DONE WITH MIGRATION ================ 3771.27 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41585000 WRITING COORDINATES TO RESTART FILE AT STEP 41585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41585000 -405.171 24.7815 -197.642 24.7815 -323.21 -515.684 -197.642 -515.684 -152.419 GPRESSURE: 41585000 -371.342 1.59588 -181.756 -37.9457 -363.74 -451.157 -83.9225 -340.914 -163.058 PRESSAVG: 41585000 63.0665 -39.2558 -17.1735 -39.2558 -1.19737 64.646 -17.1735 64.646 34.1383 GPRESSAVG: 41585000 61.1108 -39.3728 -17.1637 -41.7076 -0.675861 66.3998 -18.6816 60.9585 34.975 TIMING: 41585000 CPU: 3773.5, 0.00911048/step Wall: 3773.5, 0.00911048/step, 21.2957 hours remaining, 3665.804688 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: 41585000 1841.6252 10387.0628 6845.5425 74.2173 -67671.8216 -607.0457 0.0000 0.0000 21822.8001 -27307.6193 308.3890 -49130.4195 -27141.0289 310.9977 -293.5998 -299.3801 311090.0983 32.0025 31.8033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41585000 PRESSURE: 41585500 177.425 -231.699 326.469 -231.699 -312.436 85.5088 326.469 85.5088 -503.551 GPRESSURE: 41585500 51.0979 -37.7493 141.952 -56.1879 -164.032 -11.0997 263.456 133.679 -441.669 PRESSAVG: 41585500 1.76549 -71.3145 30.3515 -71.3145 -75.704 35.4181 30.3515 35.4181 -5.24969 GPRESSAVG: 41585500 1.582 -71.0753 30.4111 -69.7672 -75.4574 35.3371 33.4329 37.0191 -6.89491 TIMING: 41585500 CPU: 3778.02, 0.00904315/step Wall: 3778.02, 0.00904315/step, 21.1371 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41585500 1879.9534 10454.5752 6852.9166 93.4203 -67714.4959 -552.6572 0.0000 0.0000 22015.3031 -26970.9846 311.1094 -48986.2876 -26808.1521 310.2635 -212.8539 -184.8676 312430.3109 -26.3961 -26.9234 PRESSURE: 41586000 479.137 -209.005 -175.086 -209.005 -199.322 -355.226 -175.086 -355.226 425.089 GPRESSURE: 41586000 578.271 -116.361 -241.553 -108.27 -213.001 -238.45 -251.185 -175.932 376.965 PRESSAVG: 41586000 53.3329 -55.6511 -19.6965 -55.6511 -37.3543 -12.107 -19.6965 -12.107 18.8845 GPRESSAVG: 41586000 53.6824 -57.2586 -19.1318 -55.9419 -36.7677 -11.2337 -19.9606 -12.7576 19.8151 TIMING: 41586000 CPU: 3782.55, 0.00906497/step Wall: 3782.55, 0.00906497/step, 21.1868 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41586000 1888.0817 10325.1007 6848.2636 90.1625 -67843.2021 -479.9052 0.0000 0.0000 22003.8451 -27167.6538 310.9474 -49171.4989 -26992.4421 311.0496 234.9678 247.4118 309422.0978 11.6210 12.2433 LDB: ============= START OF LOAD BALANCING ============== 3785.41 LDB: ============== END OF LOAD BALANCING =============== 3785.41 LDB: =============== DONE WITH MIGRATION ================ 3785.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3785.77 LDB: Largest compute 2492 load 0.039116 is 13.0% of average load 0.301634 LDB: Average compute 0.011363 is 3.8% of average load 0.301634 LDB: TIME 3785.78 LOAD: AVG 0.301634 MAX 0.3263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3785.78 LOAD: AVG 0.301634 MAX 0.3263 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3785.78 LOAD: AVG 0.301634 MAX 0.319614 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3785.78 LDB: =============== DONE WITH MIGRATION ================ 3785.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 41586500 35.5552 -221.804 -120.026 -221.804 -848.147 -73.5178 -120.026 -73.5178 -541.559 GPRESSURE: 41586500 65.4669 -275.161 -108.693 -116.72 -753.977 -136.299 -152.859 9.88355 -601.043 PRESSAVG: 41586500 61.6486 -71.1256 -2.76097 -71.1256 -20.9324 -23.386 -2.76097 -23.386 1.64624 GPRESSAVG: 41586500 61.7665 -71.1717 -2.91106 -70.4329 -21.4723 -24.0037 -2.95935 -23.1147 2.22138 TIMING: 41586500 CPU: 3787.1, 0.00909678/step Wall: 3787.1, 0.00909678/step, 21.2599 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41586500 1858.0158 10238.9247 6844.5737 85.8778 -67588.1324 -824.9128 0.0000 0.0000 21761.3982 -27624.2551 307.5213 -49385.6533 -27446.4656 308.9249 -451.3836 -429.8509 311280.1796 14.1208 14.1719 PRESSURE: 41587000 8.97384 182.753 82.058 182.753 199.792 -3.16934 82.058 -3.16934 -144.261 GPRESSURE: 41587000 -10.5603 188.28 115.547 154.056 337.82 -14.3483 6.07132 95.9148 -150.579 PRESSAVG: 41587000 -1.82051 12.4553 12.4763 12.4553 16.3087 43.8405 12.4763 43.8405 19.1405 GPRESSAVG: 41587000 -1.70337 13.7654 10.7751 12.889 18.0338 44.4832 12.1853 42.6841 19.4968 TIMING: 41587000 CPU: 3791.6, 0.0090023/step Wall: 3791.6, 0.0090023/step, 21.0379 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41587000 1849.8725 10320.9834 6883.5061 98.0479 -67759.0184 -567.0491 0.0000 0.0000 21796.8799 -27376.7777 308.0227 -49173.6576 -27202.6939 309.3534 21.5015 58.8933 312284.8849 11.2096 11.9424 PRESSURE: 41587500 -48.8699 -168.786 10.9966 -168.786 464.964 -497.131 10.9966 -497.131 505.694 GPRESSURE: 41587500 47.7802 -292.699 -104.262 -226.042 581.201 -259.26 51.1342 -498.349 397.851 PRESSAVG: 41587500 -47.419 -52.5848 23.0083 -52.5848 -9.63877 -44.9465 23.0083 -44.9465 10.3261 GPRESSAVG: 41587500 -46.6474 -52.5905 22.2868 -53.6153 -10.8345 -45.1057 24.1985 -44.4713 9.86232 TIMING: 41587500 CPU: 3796.14, 0.00906944/step Wall: 3796.14, 0.00906944/step, 21.1935 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41587500 1837.8484 10233.7548 6854.3172 86.5434 -68072.9929 -351.7861 0.0000 0.0000 21814.9972 -27597.3179 308.2787 -49412.3151 -27419.8579 307.4832 307.2628 342.2774 311128.7244 -15.5772 -15.8732 LDB: ============= START OF LOAD BALANCING ============== 3799.9 LDB: ============== END OF LOAD BALANCING =============== 3799.9 LDB: =============== DONE WITH MIGRATION ================ 3799.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3800.27 LDB: Largest compute 2492 load 0.039171 is 13.0% of average load 0.301896 LDB: Average compute 0.011331 is 3.8% of average load 0.301896 LDB: TIME 3800.27 LOAD: AVG 0.301896 MAX 0.3264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3800.28 LOAD: AVG 0.301896 MAX 0.3264 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3800.28 LOAD: AVG 0.301896 MAX 0.319834 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3800.28 LDB: =============== DONE WITH MIGRATION ================ 3800.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 41588000 -112.99 -226.597 330.207 -226.597 142.699 320.677 330.207 320.677 300.072 GPRESSURE: 41588000 -49.1849 -387.662 332.122 -465.63 111.196 250.118 348.786 294.967 342.615 PRESSAVG: 41588000 46.5174 -5.30638 -35.0634 -5.30638 -42.1115 -86.1165 -35.0634 -86.1165 -0.438917 GPRESSAVG: 41588000 49.4952 -5.05173 -34.7897 -7.89617 -43.7469 -85.9153 -33.0286 -86.9635 -0.779376 TIMING: 41588000 CPU: 3800.68, 0.00908344/step Wall: 3800.68, 0.00908344/step, 21.225 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41588000 1832.8059 10220.6481 6828.2399 78.5659 -67610.7039 -603.5278 0.0000 0.0000 22092.2466 -27161.7253 312.1967 -49253.9719 -26985.8724 309.1560 109.9269 134.8755 311064.6024 1.3223 1.6563 PRESSURE: 41588500 -242.671 68.3511 -91.9846 68.3511 -437.597 61.5836 -91.9846 61.5836 -663.76 GPRESSURE: 41588500 -331.256 102.421 -214.846 136.532 -419.572 41.6024 -134.668 26.0974 -586.764 PRESSAVG: 41588500 36.3631 -36.7057 26.9471 -36.7057 -74.333 32.1855 26.9471 32.1855 -2.44866 GPRESSAVG: 41588500 37.6684 -37.8225 25.4944 -33.3581 -74.2489 34.6857 26.3534 32.3305 -2.02851 TIMING: 41588500 CPU: 3805.24, 0.00910951/step Wall: 3805.24, 0.00910951/step, 21.2846 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41588500 1859.9129 10186.0713 6837.1863 79.8886 -67639.2400 -552.5928 0.0000 0.0000 21794.5500 -27434.2237 307.9898 -49228.7737 -27261.4791 309.8052 -448.0095 -445.8640 311738.8349 -13.4729 -12.8697 PRESSURE: 41589000 -77.8586 -257.503 103.41 -257.503 109.316 284.521 103.41 284.521 76.9674 GPRESSURE: 41589000 40.3748 -168.787 79.4063 -542.581 66.9348 158.807 67.2102 375.046 60.3456 PRESSAVG: 41589000 51.2372 6.00097 5.12364 6.00097 -9.67343 33.1989 5.12364 33.1989 40.1619 GPRESSAVG: 41589000 49.9883 4.42992 4.98674 5.66356 -10.7631 32.1005 3.82204 33.4454 39.7192 TIMING: 41589000 CPU: 3809.79, 0.00910826/step Wall: 3809.79, 0.00910826/step, 21.2804 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41589000 1888.9247 10402.1190 6935.6886 83.7066 -67682.9738 -651.3636 0.0000 0.0000 21943.9366 -27079.9618 310.1008 -49023.8984 -26903.1752 310.1566 36.1415 55.8851 310743.6317 27.2419 26.3148 LDB: ============= START OF LOAD BALANCING ============== 3814.43 LDB: ============== END OF LOAD BALANCING =============== 3814.43 LDB: =============== DONE WITH MIGRATION ================ 3814.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3814.79 LDB: Largest compute 130 load 0.038384 is 12.8% of average load 0.300687 LDB: Average compute 0.011304 is 3.8% of average load 0.300687 LDB: TIME 3814.8 LOAD: AVG 0.300687 MAX 0.325208 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3814.8 LOAD: AVG 0.300687 MAX 0.325208 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3814.8 LOAD: AVG 0.300687 MAX 0.318577 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3814.8 LDB: =============== DONE WITH MIGRATION ================ 3814.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41589500 -49.5524 -99.5488 -70.8665 -99.5488 -155.582 -13.3648 -70.8665 -13.3648 17.7975 GPRESSURE: 41589500 -309.885 97.3057 -7.67909 51.0825 27.8409 -27.9376 -15.6892 13.9032 169.979 PRESSAVG: 41589500 61.2438 30.7192 32.4073 30.7192 -28.5082 7.96847 32.4073 7.96847 3.42257 GPRESSAVG: 41589500 60.0314 32.4332 31.6401 31.2167 -27.4344 8.84142 33.5002 6.72742 5.25596 TIMING: 41589500 CPU: 3814.31, 0.00903558/step Wall: 3814.31, 0.00903558/step, 21.1094 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41589500 1874.8606 10278.1228 6878.0348 78.1181 -67921.8095 -526.6291 0.0000 0.0000 21952.5233 -27386.7789 310.2222 -49339.3022 -27212.1772 310.0913 -62.4456 -37.3551 310634.8470 12.0527 12.6177 WRITING COORDINATES TO DCD FILE AT STEP 41590000 WRITING COORDINATES TO RESTART FILE AT STEP 41590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41590000 -136.753 -30.579 -128.041 -30.579 12.4589 221.442 -128.041 221.442 -78.9112 GPRESSURE: 41590000 -157.66 1.15277 -92.9576 -123.309 145.273 211.346 -87.1676 144.561 -164.098 PRESSAVG: 41590000 60.3237 -47.3845 10.1709 -47.3845 -75.8969 -31.7586 10.1709 -31.7586 -16.0499 GPRESSAVG: 41590000 59.2167 -47.5929 10.1352 -49.9653 -74.8893 -29.8462 9.85099 -30.8248 -16.1091 TIMING: 41590000 CPU: 3818.89, 0.00916131/step Wall: 3818.89, 0.00916131/step, 21.4018 hours remaining, 3665.804688 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: 41590000 1836.2801 10353.7988 6873.5692 81.8165 -67667.6084 -638.8097 0.0000 0.0000 21907.7568 -27253.1968 309.5896 -49160.9536 -27088.7334 308.8365 -67.7353 -58.8283 311559.1188 -10.5411 -10.5939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41590000 PRESSURE: 41590500 -144.798 4.40767 -80.8905 4.40767 -692.241 31.0616 -80.8905 31.0616 438.558 GPRESSURE: 41590500 -28.4077 -179.028 -292.219 19.8375 -571.247 -72.4662 -69.2848 -180.915 278.612 PRESSAVG: 41590500 26.6094 20.3802 -13.0886 20.3802 -27.9177 -36.0718 -13.0886 -36.0718 21.4205 GPRESSAVG: 41590500 26.6966 21.1462 -12.6176 20.1965 -28.2198 -37.2999 -14.2349 -37.3506 21.3584 TIMING: 41590500 CPU: 3823.41, 0.00905114/step Wall: 3823.41, 0.00905114/step, 21.1432 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41590500 1832.5044 10378.8636 6863.3950 81.8971 -67687.3591 -715.5302 0.0000 0.0000 21965.4979 -27280.7313 310.4055 -49246.2292 -27115.0711 310.3118 -132.8268 -107.0139 310547.7429 6.7040 6.6117 LDB: ============= START OF LOAD BALANCING ============== 3829 LDB: ============== END OF LOAD BALANCING =============== 3829 LDB: =============== DONE WITH MIGRATION ================ 3829 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3829.37 LDB: Largest compute 2492 load 0.037668 is 12.5% of average load 0.301964 LDB: Average compute 0.011331 is 3.8% of average load 0.301964 LDB: TIME 3829.37 LOAD: AVG 0.301964 MAX 0.331445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3829.37 LOAD: AVG 0.301964 MAX 0.331445 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3829.37 LOAD: AVG 0.301964 MAX 0.31987 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3829.38 LDB: =============== DONE WITH MIGRATION ================ 3829.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 41591000 -150.783 -1.10767 -289.24 -1.10767 -218.937 -80.3979 -289.24 -80.3979 -672.167 GPRESSURE: 41591000 -140.112 221.4 -365.526 45.7041 -165.215 -170.773 -177.17 -195.935 -624.352 PRESSAVG: 41591000 -21.3169 -41.1013 -16.824 -41.1013 -13.6417 -60.9898 -16.824 -60.9898 -4.38017 GPRESSAVG: 41591000 -22.1143 -43.1992 -16.5174 -42.9353 -12.8857 -60.9547 -15.0177 -59.5891 -2.89878 TIMING: 41591000 CPU: 3827.97, 0.00911993/step Wall: 3827.97, 0.00911993/step, 21.3026 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41591000 1882.3049 10331.5492 6902.2122 74.5709 -67487.2863 -778.4741 0.0000 0.0000 22040.7690 -27034.3543 311.4692 -49075.1233 -26863.7014 311.4269 -347.2956 -309.8934 311443.4715 -13.1129 -12.6329 PRESSURE: 41591500 -95.0474 -80.0725 -71.2104 -80.0725 -518.976 145.855 -71.2104 145.855 -362.552 GPRESSURE: 41591500 14.7253 -6.348 -208.294 -24.5817 -578.392 -76.4052 -119.123 248.766 -295.76 PRESSAVG: 41591500 17.8858 5.36823 -76.0667 5.36823 -29.8399 -6.36312 -76.0667 -6.36312 -1.30197 GPRESSAVG: 41591500 18.1759 6.67832 -76.6309 5.4971 -28.5818 -4.8082 -76.0713 -4.41375 -2.94193 TIMING: 41591500 CPU: 3832.48, 0.00902333/step Wall: 3832.48, 0.00902333/step, 21.0757 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41591500 1871.0413 10311.1652 6877.2275 83.1795 -67567.6806 -816.4625 0.0000 0.0000 22126.4284 -27115.1012 312.6797 -49241.5296 -26948.6072 311.4494 -325.5254 -286.4756 310765.7848 -4.4187 -4.4493 PRESSURE: 41592000 178.775 -189.508 -126.812 -189.508 -87.6176 116.505 -126.812 116.505 11.9947 GPRESSURE: 41592000 245.158 -241.105 -127.992 -198.528 -169.376 183.988 92.8293 97.8651 119.517 PRESSAVG: 41592000 -12.0509 -66.0586 18.0917 -66.0586 15.5999 -3.27464 18.0917 -3.27464 -1.20688 GPRESSAVG: 41592000 -11.1769 -68.476 16.4613 -64.5627 14.2418 -4.68772 20.5284 -2.75695 -0.654953 TIMING: 41592000 CPU: 3837, 0.00903513/step Wall: 3837, 0.00903513/step, 21.102 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41592000 1898.5951 10429.4260 6918.9582 78.3565 -67567.4523 -772.6069 0.0000 0.0000 21895.6470 -27119.0764 309.4184 -49014.7234 -26946.4773 311.1775 34.3840 65.0995 310469.0305 0.7807 0.8033 PRESSURE: 41592500 -29.4887 327.53 -1.24569 327.53 -307.034 98.8589 -1.24569 98.8589 157.198 GPRESSURE: 41592500 -170.381 357.084 54.8645 328.635 -175.996 52.524 17.4134 187.521 185.889 PRESSAVG: 41592500 60.4281 16.9074 1.90889 16.9074 -66.0373 80.0127 1.90889 80.0127 18.1181 GPRESSAVG: 41592500 56.7516 16.5145 1.19137 17.5223 -65.1724 79.3772 -1.11034 80.7967 20.6722 TIMING: 41592500 CPU: 3841.5, 0.00899737/step Wall: 3841.5, 0.00899737/step, 21.0126 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41592500 1905.7465 10300.9334 6919.9858 86.8341 -67887.5181 -716.0395 0.0000 0.0000 21939.8888 -27450.1689 310.0436 -49390.0577 -27282.6583 310.6468 -59.7749 -53.4962 310252.4549 4.1696 4.0838 LDB: ============= START OF LOAD BALANCING ============== 3843.45 LDB: ============== END OF LOAD BALANCING =============== 3843.45 LDB: =============== DONE WITH MIGRATION ================ 3843.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3843.82 LDB: Largest compute 2485 load 0.037020 is 12.2% of average load 0.302292 LDB: Average compute 0.011379 is 3.8% of average load 0.302292 LDB: TIME 3843.82 LOAD: AVG 0.302292 MAX 0.323892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3843.82 LOAD: AVG 0.302292 MAX 0.323892 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3843.82 LOAD: AVG 0.302292 MAX 0.320398 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3843.83 LDB: =============== DONE WITH MIGRATION ================ 3843.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 41593000 333.441 -537.959 -160.722 -537.959 12.4406 -68.0894 -160.722 -68.0894 11.2409 GPRESSURE: 41593000 247.448 -502.134 -59.3452 -465.988 -33.8129 9.72045 -183.456 54.5736 209.834 PRESSAVG: 41593000 51.0698 1.43977 -63.0251 1.43977 1.7019 0.347346 -63.0251 0.347346 -41.203 GPRESSAVG: 41593000 52.161 2.28592 -60.4107 3.06813 3.57409 0.0488856 -63.1315 1.45476 -42.5759 TIMING: 41593000 CPU: 3846.06, 0.00912065/step Wall: 3846.06, 0.00912065/step, 21.2993 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41593000 1844.8005 10403.0693 6866.2742 75.8926 -67681.6992 -762.1768 0.0000 0.0000 22034.3544 -27219.4851 311.3786 -49253.8395 -27047.2960 310.0007 119.0409 141.1564 311432.6146 3.8562 4.3864 PRESSURE: 41593500 -167.949 -215.213 200.458 -215.213 117.164 -427.351 200.458 -427.351 -930.78 GPRESSURE: 41593500 -146.274 -115.515 126.465 -390.73 177.791 -270.322 354.723 -254.077 -923.763 PRESSAVG: 41593500 -14.8256 -60.1126 37.1384 -60.1126 11.4873 10.4411 37.1384 10.4411 -21.661 GPRESSAVG: 41593500 -14.9416 -59.4 38.2129 -59.5815 11.917 9.90276 38.3315 8.97305 -20.5922 TIMING: 41593500 CPU: 3850.57, 0.00901846/step Wall: 3850.57, 0.00901846/step, 21.0594 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41593500 1878.4123 10469.3242 6882.5181 77.6817 -67954.6821 -499.6776 0.0000 0.0000 21837.3658 -27309.0575 308.5948 -49146.4234 -27139.5813 309.4484 -327.1884 -297.4153 311965.2626 -8.3331 -7.8722 PRESSURE: 41594000 455.812 -94.6183 -294.962 -94.6183 686.879 -139.507 -294.962 -139.507 394.788 GPRESSURE: 41594000 434.867 -156.582 -414.789 27.1188 604.925 -269.768 -180.851 -147.609 539.281 PRESSAVG: 41594000 50.4371 -28.7162 -39.4843 -28.7162 -13.4023 -3.71368 -39.4843 -3.71368 1.02791 GPRESSAVG: 41594000 50.1711 -31.3941 -40.472 -28.7739 -12.1844 -3.00718 -38.3178 -3.98116 0.649017 TIMING: 41594000 CPU: 3855.07, 0.00899953/step Wall: 3855.07, 0.00899953/step, 21.0139 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41594000 1874.7564 10453.5889 6893.7182 98.2689 -67893.7460 -438.0593 0.0000 0.0000 21801.1215 -27210.3514 308.0827 -49011.4729 -27039.8556 309.8029 512.4929 526.3578 310021.8924 12.6876 12.8786 LDB: ============= START OF LOAD BALANCING ============== 3857.92 LDB: ============== END OF LOAD BALANCING =============== 3857.92 LDB: =============== DONE WITH MIGRATION ================ 3857.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3858.28 LDB: Largest compute 130 load 0.039174 is 13.0% of average load 0.302465 LDB: Average compute 0.011375 is 3.8% of average load 0.302465 LDB: TIME 3858.29 LOAD: AVG 0.302465 MAX 0.327831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3858.29 LOAD: AVG 0.302465 MAX 0.327831 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3858.29 LOAD: AVG 0.302465 MAX 0.320504 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3858.29 LDB: =============== DONE WITH MIGRATION ================ 3858.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 41594500 -517.634 180.468 -328.571 180.468 20.0065 -250.634 -328.571 -250.634 -190.807 GPRESSURE: 41594500 -525.162 153.992 -285.605 21.0887 -12.2061 -270.021 -241.711 -232.647 -165.647 PRESSAVG: 41594500 65.15 17.8546 -84.6913 17.8546 -11.7636 50.9504 -84.6913 50.9504 35.8798 GPRESSAVG: 41594500 64.3037 16.8805 -84.3268 18.8429 -13.0876 51.703 -85.63 50.5727 34.9992 TIMING: 41594500 CPU: 3859.6, 0.00906567/step Wall: 3859.6, 0.00906567/step, 21.1671 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41594500 1862.9824 10337.2324 6903.9042 82.6373 -67741.9063 -750.9520 0.0000 0.0000 22044.8161 -27261.2861 311.5264 -49306.1021 -27082.5088 310.4539 -229.4782 -234.3381 309636.3935 29.7554 28.7384 WRITING COORDINATES TO DCD FILE AT STEP 41595000 WRITING COORDINATES TO RESTART FILE AT STEP 41595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41595000 -130.679 47.355 102.623 47.355 -137.034 -286.886 102.623 -286.886 -784.124 GPRESSURE: 41595000 -90.0702 144.936 249 -189.811 -137.401 -196.268 -0.382307 -56.9751 -700.971 PRESSAVG: 41595000 -44.1002 12.1335 -15.426 12.1335 -10.5089 40.6644 -15.426 40.6644 9.07184 GPRESSAVG: 41595000 -42.3431 14.8895 -13.7153 11.0278 -9.8587 42.5627 -14.8287 40.4528 8.64696 TIMING: 41595000 CPU: 3864.14, 0.00907404/step Wall: 3864.14, 0.00907404/step, 21.1854 hours remaining, 3665.804688 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: 41595000 1925.7714 10412.8027 6883.0129 79.9069 -67725.4326 -763.2369 0.0000 0.0000 22024.2817 -27162.8938 311.2362 -49187.1755 -26994.2703 310.6731 -350.6123 -309.4807 310928.2224 -15.1791 -14.5183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41595000 PRESSURE: 41595500 -141.783 -15.5663 216.068 -15.5663 -546.585 116.219 216.068 116.219 406.201 GPRESSURE: 41595500 139.893 22.6402 110.694 76.8317 -533.653 355.319 294.272 -135.642 253.17 PRESSAVG: 41595500 3.67207 17.7935 -22.8559 17.7935 -74.3918 11.4567 -22.8559 11.4567 -5.20043 GPRESSAVG: 41595500 5.91884 17.808 -21.7188 18.7874 -73.4192 10.2313 -23.0024 13.0252 -5.67909 TIMING: 41595500 CPU: 3868.7, 0.00912053/step Wall: 3868.7, 0.00912053/step, 21.2926 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41595500 1928.1846 10345.1903 6911.5327 84.7376 -67688.6504 -676.1288 0.0000 0.0000 21925.9866 -27169.1474 309.8472 -49095.1339 -26995.5849 311.3775 -94.0559 -46.8636 309811.7951 -25.3067 -24.3931 LDB: ============= START OF LOAD BALANCING ============== 3872.47 LDB: ============== END OF LOAD BALANCING =============== 3872.47 LDB: =============== DONE WITH MIGRATION ================ 3872.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3872.83 LDB: Largest compute 104 load 0.039630 is 13.1% of average load 0.301978 LDB: Average compute 0.011348 is 3.8% of average load 0.301978 LDB: TIME 3872.83 LOAD: AVG 0.301978 MAX 0.323231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3872.84 LOAD: AVG 0.301978 MAX 0.323231 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3872.84 LOAD: AVG 0.301978 MAX 0.320052 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3872.84 LDB: =============== DONE WITH MIGRATION ================ 3872.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 41596000 -57.8425 135.799 44.885 135.799 -826.529 249.202 44.885 249.202 -441.616 GPRESSURE: 41596000 -157.582 97.7514 186.412 -66.8562 -550.791 87.5713 -193.531 224.388 -514.27 PRESSAVG: 41596000 29.8092 -17.79 -22.8486 -17.79 -32.1222 57.6908 -22.8486 57.6908 21.5533 GPRESSAVG: 41596000 28.0579 -15.4565 -22.7992 -17.711 -32.7072 56.0608 -24.0035 56.8175 21.2621 TIMING: 41596000 CPU: 3873.24, 0.00907187/step Wall: 3873.24, 0.00907187/step, 21.1778 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41596000 1894.1017 10270.7505 6830.9837 69.1089 -67649.7586 -667.9160 0.0000 0.0000 22147.9392 -27104.7904 312.9837 -49252.7297 -26930.9160 310.9089 -441.9960 -407.5476 310732.1882 6.4134 5.5376 PRESSURE: 41596500 -154.253 -235.919 -395.511 -235.919 252.222 25.7455 -395.511 25.7455 -250.378 GPRESSURE: 41596500 -68.8398 -115.145 -609.222 -372.565 224.454 -178.95 -311.688 -24.0333 -278.161 PRESSAVG: 41596500 17.7295 -67.0403 49.8591 -67.0403 -63.112 51.2754 49.8591 51.2754 -0.145301 GPRESSAVG: 41596500 16.8081 -69.4593 50.4484 -67.8931 -61.662 50.5891 50.456 50.9674 1.15738 TIMING: 41596500 CPU: 3877.74, 0.00901329/step Wall: 3877.74, 0.00901329/step, 21.0398 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41596500 1820.8009 10412.9720 6888.6298 71.8122 -67587.4538 -695.9560 0.0000 0.0000 21915.4881 -27173.7066 309.6988 -49089.1948 -26999.9429 311.1599 -50.8030 -40.8488 310828.8613 -15.1759 -14.5655 PRESSURE: 41597000 63.3586 280.39 159.281 280.39 -642.742 -66.2595 159.281 -66.2595 218.192 GPRESSURE: 41597000 52.2773 366.119 130.031 264.264 -620.401 -200.248 424.493 -99.4642 255.747 PRESSAVG: 41597000 -14.3518 40.4991 -38.8959 40.4991 -4.12988 21.1469 -38.8959 21.1469 3.55145 GPRESSAVG: 41597000 -14.7323 39.8471 -40.1393 40.6314 -4.03505 23.163 -38.8144 20.0892 4.98649 TIMING: 41597000 CPU: 3882.25, 0.00901595/step Wall: 3882.25, 0.00901595/step, 21.0447 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41597000 1897.9816 10405.1605 6900.9865 94.3039 -67806.0629 -609.8107 0.0000 0.0000 21873.1813 -27244.2597 309.1010 -49117.4411 -27083.0224 311.1417 -120.3972 -104.1256 310267.1919 -4.9767 -4.5936 LDB: ============= START OF LOAD BALANCING ============== 3886.89 LDB: ============== END OF LOAD BALANCING =============== 3886.89 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3886.9 LDB: ============= START OF LOAD BALANCING ============== 3887.25 LDB: Largest compute 2581 load 0.038333 is 12.7% of average load 0.301099 LDB: Average compute 0.011353 is 3.8% of average load 0.301099 LDB: TIME 3887.26 LOAD: AVG 0.301099 MAX 0.321379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3887.26 LOAD: AVG 0.301099 MAX 0.321379 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3887.26 LOAD: AVG 0.301099 MAX 0.319147 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3887.26 LDB: =============== DONE WITH MIGRATION ================ 3887.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41597500 483.688 90.0852 -166.693 90.0852 -108.679 171.452 -166.693 171.452 -237.071 GPRESSURE: 41597500 595.216 126.821 -106.607 114.802 -210.584 112.793 -172.912 18.8612 -198.661 PRESSAVG: 41597500 -20.61 23.195 67.9828 23.195 -19.7449 33.7343 67.9828 33.7343 -17.4048 GPRESSAVG: 41597500 -17.9288 25.4134 68.3453 23.6263 -20.8559 33.5904 67.9107 36.6561 -18.49 TIMING: 41597500 CPU: 3886.75, 0.00900531/step Wall: 3886.75, 0.00900531/step, 21.0186 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41597500 1889.3028 10254.4886 6940.3867 78.8733 -67857.2428 -563.7973 0.0000 0.0000 22068.5520 -27189.4368 311.8619 -49257.9888 -27005.6269 309.7444 45.9793 61.9901 310764.2296 -19.2533 -19.0916 PRESSURE: 41598000 -295.845 -69.4289 -135.179 -69.4289 -39.3358 -256.23 -135.179 -256.23 -809.078 GPRESSURE: 41598000 -270.823 -105.616 -162.997 -116.917 -121.608 -173.053 -18.3374 41.0771 -672.541 PRESSAVG: 41598000 -13.6298 -4.06518 -9.56117 -4.06518 39.9327 91.0819 -9.56117 91.0819 -33.2671 GPRESSAVG: 41598000 -13.6639 -4.53493 -8.19433 -2.52276 36.8551 90.5832 -7.89424 89.7864 -33.7457 TIMING: 41598000 CPU: 3891.27, 0.00903871/step Wall: 3891.27, 0.00903871/step, 21.0953 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41598000 1895.4424 10330.6492 6889.1987 71.2648 -67658.3053 -744.4775 0.0000 0.0000 21914.3652 -27301.8624 309.6830 -49216.2276 -27137.7353 310.7679 -381.4197 -354.9908 310833.1060 -2.3214 -3.5182 PRESSURE: 41598500 112.488 64.6372 15.8545 64.6372 -438.45 200.632 15.8545 200.632 -302.416 GPRESSURE: 41598500 -0.900526 82.7805 -115.636 109.239 -393.186 120.07 -263.534 379.702 -166.176 PRESSAVG: 41598500 -21.8719 31.8293 41.0539 31.8293 38.3034 -26.452 41.0539 -26.452 -6.99921 GPRESSAVG: 41598500 -22.5021 32.7791 41.158 32.9556 38.333 -26.3037 39.8317 -27.651 -6.56776 TIMING: 41598500 CPU: 3895.81, 0.00907483/step Wall: 3895.81, 0.00907483/step, 21.1784 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41598500 1874.1242 10230.2340 6887.3581 77.1451 -67774.9327 -703.9536 0.0000 0.0000 21889.1465 -27520.8782 309.3266 -49410.0248 -27342.6636 310.0110 -209.4594 -186.7542 310959.6200 3.1441 3.0877 LDB: ============= START OF LOAD BALANCING ============== 3901.39 LDB: ============== END OF LOAD BALANCING =============== 3901.39 LDB: =============== DONE WITH MIGRATION ================ 3901.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3901.75 LDB: Largest compute 130 load 0.040405 is 13.3% of average load 0.303638 LDB: Average compute 0.011407 is 3.8% of average load 0.303638 LDB: TIME 3901.76 LOAD: AVG 0.303638 MAX 0.325228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3901.76 LOAD: AVG 0.303638 MAX 0.325228 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3901.76 LOAD: AVG 0.303638 MAX 0.321606 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3901.76 LDB: =============== DONE WITH MIGRATION ================ 3901.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41599000 105.06 -110.107 57.4556 -110.107 -249.003 -417.863 57.4556 -417.863 587.083 GPRESSURE: 41599000 14.5209 -200.883 187.99 25.8027 -1.56225 -494.722 155.305 -409.547 513.718 PRESSAVG: 41599000 -5.55556 -4.54396 14.3569 -4.54396 5.53447 -5.38636 14.3569 -5.38636 19.4961 GPRESSAVG: 41599000 -7.14643 -3.99685 14.8044 -2.80206 8.20022 -3.70399 15.6572 -6.57108 17.3306 TIMING: 41599000 CPU: 3900.36, 0.00910386/step Wall: 3900.36, 0.00910387/step, 21.2449 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41599000 1842.5851 10215.6819 6898.6743 86.7106 -67913.6142 -560.6078 0.0000 0.0000 22141.1635 -27289.4067 312.8880 -49430.5702 -27097.3904 309.9057 147.7134 175.5588 309879.2987 6.4917 6.1281 PRESSURE: 41599500 -646.531 -36.961 -111.322 -36.961 -340.65 168.237 -111.322 168.237 -746.376 GPRESSURE: 41599500 -631.373 -4.15118 -123.839 -53.3834 -377.728 188.865 -48.3955 284.283 -653.589 PRESSAVG: 41599500 40.2898 -0.333137 -76.3405 -0.333137 -29.2301 20.4774 -76.3405 20.4774 -20.091 GPRESSAVG: 41599500 39.6392 0.760605 -75.3182 -0.14523 -31.0934 19.9548 -76.9023 20.2076 -19.5093 TIMING: 41599500 CPU: 3904.9, 0.00907303/step Wall: 3904.9, 0.00907303/step, 21.1717 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41599500 1955.9650 10346.5018 6859.2948 86.0087 -67558.2079 -818.4483 0.0000 0.0000 22084.1315 -27044.7545 312.0820 -49128.8860 -26872.3261 310.6916 -577.8521 -554.2301 309830.5318 -3.0105 -3.6545 WRITING COORDINATES TO DCD FILE AT STEP 41600000 WRITING COORDINATES TO RESTART FILE AT STEP 41600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41600000 -157.701 118.183 -476.962 118.183 -296.799 19.2904 -476.962 19.2904 -20.603 GPRESSURE: 41600000 -22.8827 161.626 -281.886 87.3285 -210.612 76.6486 -390.705 -59.6966 -206.713 PRESSAVG: 41600000 16.0387 18.6973 -6.28293 18.6973 -64.5298 49.5274 -6.28293 49.5274 -14.3169 GPRESSAVG: 41600000 16.5604 19.5925 -7.36067 19.6821 -65.8772 48.1897 -6.89052 49.1166 -14.442 TIMING: 41600000 CPU: 3909.45, 0.00910143/step Wall: 3909.45, 0.00910143/step, 21.2367 hours remaining, 3665.804688 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: 41600000 1904.0273 10359.2833 6894.1812 91.8210 -68106.9097 -554.6735 0.0000 0.0000 22134.3364 -27277.9341 312.7915 -49412.2704 -27108.3857 310.6790 -158.3679 -146.7359 310098.3072 -20.9360 -21.2530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41600000 PRESSURE: 41600500 472.636 204.705 -22.1369 204.705 -16.9155 80.5558 -22.1369 80.5558 -480.772 GPRESSURE: 41600500 401.047 137.403 -26.3118 47.0538 48.0401 161.434 167.606 -131.338 -457.161 PRESSAVG: 41600500 61.4613 39.1314 -40.5215 39.1314 19.9505 -1.19922 -40.5215 -1.19922 -11.6231 GPRESSAVG: 41600500 60.3849 39.8485 -38.0836 37.3066 19.3707 -0.524633 -40.4016 -3.24051 -9.94984 TIMING: 41600500 CPU: 3913.98, 0.00906948/step Wall: 3913.98, 0.00906948/step, 21.1609 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41600500 1876.0225 10384.5135 6874.6034 86.3010 -67276.2407 -1003.3926 0.0000 0.0000 21930.8051 -27127.3878 309.9153 -49058.1929 -26949.8541 310.7426 -8.3505 -2.6913 309211.9764 23.2629 23.2686 LDB: ============= START OF LOAD BALANCING ============== 3915.94 LDB: ============== END OF LOAD BALANCING =============== 3915.94 LDB: =============== DONE WITH MIGRATION ================ 3915.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3916.3 LDB: Largest compute 98 load 0.038743 is 12.8% of average load 0.303561 LDB: Average compute 0.011430 is 3.8% of average load 0.303561 LDB: TIME 3916.3 LOAD: AVG 0.303561 MAX 0.343481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3916.31 LOAD: AVG 0.303561 MAX 0.343481 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3916.31 LOAD: AVG 0.303561 MAX 0.32021 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3916.31 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3916.31 PRESSURE: 41601000 -380.975 327.359 108.975 327.359 -351.112 -250.879 108.975 -250.879 800.672 GPRESSURE: 41601000 -414.156 396.173 178.178 380.817 -263.263 -211.602 185.646 -213.048 768.493 PRESSAVG: 41601000 78.1356 -15.9123 38.1462 -15.9123 -7.46343 33.2464 38.1462 33.2464 19.2998 GPRESSAVG: 41601000 80.2978 -19.0799 38.9261 -11.8736 -8.37282 31.4228 40.2431 32.767 17.9189 TIMING: 41601000 CPU: 3918.55, 0.00912722/step Wall: 3918.55, 0.00912722/step, 21.2943 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41601000 1783.6909 10299.9593 6858.2625 86.2601 -67855.6730 -609.4308 0.0000 0.0000 22110.2383 -27326.6927 312.4509 -49436.9310 -27146.7744 310.0280 22.8619 30.3576 309718.4997 29.9907 29.9479 PRESSURE: 41601500 -616.772 -79.5822 271.287 -79.5822 -469.908 408.737 271.287 408.737 -566.422 GPRESSURE: 41601500 -632.84 110.522 242.443 -28.2399 -503.946 303.212 342.874 389.62 -474.307 PRESSAVG: 41601500 31.7153 -6.49654 39.1408 -6.49654 -27.5534 -68.7746 39.1408 -68.7746 -13.6111 GPRESSAVG: 41601500 32.1302 -4.88035 37.9815 -8.80495 -25.3937 -68.7581 38.6721 -69.3291 -12.7131 TIMING: 41601500 CPU: 3923.06, 0.00902492/step Wall: 3923.06, 0.00902492/step, 21.0544 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41601500 1871.2655 10263.3567 6836.8149 85.2510 -67756.6657 -658.6832 0.0000 0.0000 21922.5716 -27436.0892 309.7989 -49358.6608 -27259.0969 310.3428 -551.0340 -537.0308 311668.4044 -3.1497 -1.9922 PRESSURE: 41602000 -799.381 -126.873 -318.652 -126.873 -470.812 89.3675 -318.652 89.3675 460.319 GPRESSURE: 41602000 -640.865 -126.32 -321.574 -327.323 -382.55 40.1958 -174.316 84.3096 211.641 PRESSAVG: 41602000 37.7535 30.1872 -8.36287 30.1872 -49.6432 19.6613 -8.36287 19.6613 -27.7016 GPRESSAVG: 41602000 40.4967 30.7706 -5.57312 28.6732 -49.7472 19.0058 -7.86609 17.25 -26.0054 TIMING: 41602000 CPU: 3927.6, 0.00908605/step Wall: 3927.6, 0.00908605/step, 21.1957 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41602000 1844.3290 10169.2998 6880.3854 81.2743 -67750.8873 -662.2060 0.0000 0.0000 22024.6308 -27413.1741 311.2412 -49437.8049 -27231.3885 309.7019 -269.9578 -270.5911 310986.7227 -13.1971 -11.7520 LDB: ============= START OF LOAD BALANCING ============== 3930.46 LDB: ============== END OF LOAD BALANCING =============== 3930.46 LDB: =============== DONE WITH MIGRATION ================ 3930.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3930.82 LDB: Largest compute 2520 load 0.041417 is 13.7% of average load 0.302238 LDB: Average compute 0.011331 is 3.7% of average load 0.302238 LDB: TIME 3930.83 LOAD: AVG 0.302238 MAX 0.326941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3930.83 LOAD: AVG 0.302238 MAX 0.326941 PROXIES: TOTAL 1117 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3930.83 LOAD: AVG 0.302238 MAX 0.320071 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3930.84 LDB: =============== DONE WITH MIGRATION ================ 3930.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 41602500 268.349 -287.436 -155.853 -287.436 116.714 9.75906 -155.853 9.75906 270.883 GPRESSURE: 41602500 186.377 -249.911 -228.201 -23.984 35.6963 9.755 -297.384 -35.4644 408.923 PRESSAVG: 41602500 -3.13131 32.6439 -25.2461 32.6439 -5.69131 -28.9815 -25.2461 -28.9815 -5.22093 GPRESSAVG: 41602500 -3.96938 30.5727 -24.6108 33.5998 -4.39572 -29.916 -23.9917 -26.2482 -6.22919 TIMING: 41602500 CPU: 3932.12, 0.00904172/step Wall: 3932.12, 0.00904172/step, 21.0911 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41602500 1861.5154 10319.7343 6848.5210 84.6794 -68018.0233 -439.0315 0.0000 0.0000 22073.5937 -27269.0109 311.9331 -49342.6045 -27094.6288 309.8589 218.6487 210.3321 310191.6691 -4.6812 -4.8648 PRESSURE: 41603000 8.50555 286.613 -234.029 286.613 513.089 -14.1069 -234.029 -14.1069 -160.427 GPRESSURE: 41603000 127.436 78.7515 -307.602 66.8515 527.262 -125.345 20.5578 69.5874 -150.462 PRESSAVG: 41603000 36.0642 38.7475 18.1245 38.7475 -28.313 15.2531 18.1245 15.2531 -8.11035 GPRESSAVG: 41603000 39.1425 40.3386 16.0613 37.2264 -28.9268 15.1598 17.2876 14.5261 -10.1948 TIMING: 41603000 CPU: 3936.64, 0.00903163/step Wall: 3936.64, 0.00903163/step, 21.0663 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41603000 1833.8859 10392.4898 6865.9654 82.7979 -67463.8940 -892.4208 0.0000 0.0000 22153.2965 -27027.8793 313.0594 -49181.1758 -26852.9749 311.2708 120.3893 168.0785 310004.9042 -0.1197 0.0070 PRESSURE: 41603500 96.3548 -304.81 -279.115 -304.81 -184.728 289.832 -279.115 289.832 197.797 GPRESSURE: 41603500 75.6421 -305.47 -7.36682 -327.393 -118.325 432.82 -271.8 133.853 235.743 PRESSAVG: 41603500 75.8776 -2.89306 -1.39692 -2.89306 -13.4634 61.0922 -1.39692 61.0922 -25.0581 GPRESSAVG: 41603500 75.0758 -4.58978 -0.478125 -1.59521 -12.9267 60.6305 0.711578 61.6569 -24.9988 TIMING: 41603500 CPU: 3941.17, 0.00906585/step Wall: 3941.17, 0.00906585/step, 21.1448 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41603500 1866.8676 10352.8727 6920.0031 74.8533 -67701.8305 -706.1170 0.0000 0.0000 22144.0115 -27049.3392 312.9282 -49193.3508 -26875.7499 311.5518 36.4746 64.3534 310209.8519 12.4520 12.3834 LDB: ============= START OF LOAD BALANCING ============== 3944.93 LDB: ============== END OF LOAD BALANCING =============== 3944.93 LDB: =============== DONE WITH MIGRATION ================ 3944.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3945.29 LDB: Largest compute 90 load 0.037554 is 12.5% of average load 0.300927 LDB: Average compute 0.011335 is 3.8% of average load 0.300927 LDB: TIME 3945.3 LOAD: AVG 0.300927 MAX 0.327783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3945.3 LOAD: AVG 0.300927 MAX 0.327783 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3945.3 LOAD: AVG 0.300927 MAX 0.318907 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3945.3 LDB: =============== DONE WITH MIGRATION ================ 3945.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41604000 14.8227 -167.032 -12.3056 -167.032 -133.985 356.225 -12.3056 356.225 -195.491 GPRESSURE: 41604000 -2.12865 -50.666 -27.9405 -181.984 -33.9621 301.685 -84.0932 444.11 -212.008 PRESSAVG: 41604000 -14.2128 -11.0646 -16.8037 -11.0646 -22.0259 47.0158 -16.8037 47.0158 5.13108 GPRESSAVG: 41604000 -12.5772 -9.14515 -14.5624 -9.43877 -21.0534 46.1205 -15.4524 48.0527 4.35723 TIMING: 41604000 CPU: 3945.73, 0.00910747/step Wall: 3945.73, 0.00910747/step, 21.2406 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41604000 1917.0285 10421.8112 6843.8250 74.5620 -67740.3573 -581.1029 0.0000 0.0000 21977.0698 -27087.1637 310.5691 -49064.2335 -26913.1740 309.8662 -104.8844 -82.6995 311265.7932 -10.3692 -9.7578 PRESSURE: 41604500 210.92 366.488 119.77 366.488 618.749 -111.248 119.77 -111.248 291.095 GPRESSURE: 41604500 141.296 472.685 160.701 239.921 639.19 -16.2284 131.92 -238.508 346.282 PRESSAVG: 41604500 -8.33093 -29.5797 -48.5604 -29.5797 7.9031 79.8156 -48.5604 79.8156 6.11436 GPRESSAVG: 41604500 -10.3886 -31.6826 -49.6983 -29.9964 8.20967 80.0291 -49.6311 80.1056 5.58417 TIMING: 41604500 CPU: 3950.25, 0.00905367/step Wall: 3950.25, 0.00905367/step, 21.1139 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41604500 1829.7235 10251.1999 6859.6334 89.4576 -67644.7058 -478.9348 0.0000 0.0000 22142.6623 -26950.9639 312.9091 -49093.6263 -26771.8439 312.6396 373.5881 375.5895 311742.9274 1.8955 1.1351 WRITING COORDINATES TO DCD FILE AT STEP 41605000 WRITING COORDINATES TO RESTART FILE AT STEP 41605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41605000 328.756 -220.311 380.353 -220.311 227.314 -206.373 380.353 -206.373 -92.1238 GPRESSURE: 41605000 409.175 -129.799 530.489 -2.50211 246.212 -292.379 336.841 -140.815 -119.964 PRESSAVG: 41605000 -47.7338 1.56835 27.4142 1.56835 8.29885 -51.1034 27.4142 -51.1034 -9.24247 GPRESSAVG: 41605000 -48.6269 1.08606 30.8494 3.96995 9.19879 -52.0514 28.5239 -48.0071 -6.08243 TIMING: 41605000 CPU: 3954.8, 0.00909529/step Wall: 3954.8, 0.00909529/step, 21.2097 hours remaining, 3665.804688 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: 41605000 1894.8726 10353.9167 6855.2848 77.5590 -67508.0481 -650.7686 0.0000 0.0000 21951.9818 -27025.2019 310.2145 -48977.1837 -26847.9792 311.2847 154.6487 178.4743 312162.1724 -16.2258 -15.1702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41605000 LDB: ============= START OF LOAD BALANCING ============== 3959.48 LDB: ============== END OF LOAD BALANCING =============== 3959.48 LDB: =============== DONE WITH MIGRATION ================ 3959.48 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3959.84 LDB: Largest compute 2520 load 0.041465 is 13.7% of average load 0.301709 LDB: Average compute 0.011326 is 3.8% of average load 0.301709 LDB: TIME 3959.85 LOAD: AVG 0.301709 MAX 0.328943 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3959.85 LOAD: AVG 0.301709 MAX 0.328943 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3959.85 LOAD: AVG 0.301709 MAX 0.319784 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3959.85 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3959.86 PRESSURE: 41605500 294.777 -94.3877 172.906 -94.3877 -151.447 -120.063 172.906 -120.063 -21.5726 GPRESSURE: 41605500 306.184 -82.8151 135.233 -96.0741 38.2442 -55.1572 72.9209 -316.916 -199.54 PRESSAVG: 41605500 39.2789 -62.4074 -50.1009 -62.4074 -13.907 68.0068 -50.1009 68.0068 3.06699 GPRESSAVG: 41605500 39.9058 -63.0711 -52.1813 -62.0714 -14.1106 69.2789 -50.4031 66.4371 3.82776 TIMING: 41605500 CPU: 3959.38, 0.0091501/step Wall: 3959.38, 0.0091501/step, 21.3363 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41605500 1850.3256 10330.2244 6834.2579 89.5397 -67678.1330 -567.0247 0.0000 0.0000 22115.9282 -27024.8819 312.5313 -49140.8102 -26845.0373 311.3919 40.5858 48.2959 311197.4700 9.4796 9.8743 PRESSURE: 41606000 -301.354 -112.096 114.873 -112.096 55.519 -21.8655 114.873 -21.8655 -11.9735 GPRESSURE: 41606000 -251.112 -57.9446 112.943 -49.1329 17.0827 -101.642 167.389 -38.0102 0.545458 PRESSAVG: 41606000 30.6491 -93.8715 18.04 -93.8715 -33.4471 15.0057 18.04 15.0057 -5.95914 GPRESSAVG: 41606000 30.9814 -95.4181 19.861 -93.7331 -34.1559 14.0778 16.0096 14.9975 -6.05592 TIMING: 41606000 CPU: 3963.9, 0.0090441/step Wall: 3963.9, 0.0090441/step, 21.0878 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41606000 1896.9524 10412.7481 6857.4465 88.0928 -67282.2298 -772.1283 0.0000 0.0000 22040.1196 -26758.9986 311.4601 -48799.1183 -26589.1094 311.7718 -85.9361 -77.8280 311469.0978 -2.9191 -3.0768 PRESSURE: 41606500 329.919 35.8021 -36.9895 35.8021 -496.879 202.315 -36.9895 202.315 123.811 GPRESSURE: 41606500 303.761 -121.434 -28.7919 -8.92016 -251.129 285.384 -36.1832 228.286 -15.846 PRESSAVG: 41606500 0.893424 -27.0636 -59.5193 -27.0636 -50.1046 53.3829 -59.5193 53.3829 17.7129 GPRESSAVG: 41606500 -0.0468244 -26.2593 -60.1465 -29.623 -49.4778 53.208 -58.1394 51.4018 18.5736 TIMING: 41606500 CPU: 3968.4, 0.00899862/step Wall: 3968.4, 0.00899861/step, 20.9805 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41606500 1921.4906 10269.2653 6837.9170 93.1186 -67392.4322 -682.1657 0.0000 0.0000 22037.3337 -26915.4727 311.4207 -48952.8064 -26746.5318 311.1936 -14.3827 12.2620 311941.4459 -10.4994 -10.3170 LDB: ============= START OF LOAD BALANCING ============== 3973.95 LDB: ============== END OF LOAD BALANCING =============== 3973.95 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3973.95 LDB: ============= START OF LOAD BALANCING ============== 3974.31 LDB: Largest compute 143 load 0.036754 is 12.2% of average load 0.300796 LDB: Average compute 0.011322 is 3.8% of average load 0.300796 LDB: TIME 3974.31 LOAD: AVG 0.300796 MAX 0.326147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3974.32 LOAD: AVG 0.300796 MAX 0.326147 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3974.32 LOAD: AVG 0.300796 MAX 0.317111 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3974.32 LDB: =============== DONE WITH MIGRATION ================ 3974.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41607000 619.935 -45.1414 143.443 -45.1414 -251.654 198.243 143.443 198.243 -464.008 GPRESSURE: 41607000 656.482 17.1989 171.425 -87.5647 -175.502 342.932 77.4564 86.0155 -482.687 PRESSAVG: 41607000 -22.7273 -57.6143 -42.061 -57.6143 3.06127 48.3635 -42.061 48.3635 -20.7834 GPRESSAVG: 41607000 -21.1565 -56.5845 -41.7119 -57.2127 2.23683 48.2558 -42.8497 47.5225 -21.7912 TIMING: 41607000 CPU: 3972.92, 0.00905208/step Wall: 3972.92, 0.00905208/step, 21.1039 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41607000 1912.3571 10326.6820 6898.1230 78.4163 -67612.9806 -613.9181 0.0000 0.0000 21914.5645 -27096.7560 309.6858 -49011.3205 -26921.8059 311.1567 -31.9092 -0.5688 311094.5854 -13.4832 -13.5703 PRESSURE: 41607500 443.958 73.2361 489.663 73.2361 308.451 -641.518 489.663 -641.518 -252.995 GPRESSURE: 41607500 310.264 136.946 324.831 188.624 324.238 -532.263 427.028 -616.705 -126.858 PRESSAVG: 41607500 38.4812 -111.092 1.64585 -111.092 -100.105 1.43106 1.64585 1.43106 4.61701 GPRESSAVG: 41607500 39.9273 -111.598 0.483495 -112.025 -99.6002 2.07666 2.57846 1.45989 5.25875 TIMING: 41607500 CPU: 3977.46, 0.00907546/step Wall: 3977.46, 0.00907546/step, 21.1572 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41607500 1819.0282 10350.9543 6855.1043 79.7228 -67620.8102 -663.2702 0.0000 0.0000 22115.1848 -27064.0861 312.5208 -49179.2709 -26891.5265 311.4031 166.4713 169.2146 310866.0623 -19.0024 -18.1380 PRESSURE: 41608000 369.992 -165.631 17.0465 -165.631 255.832 -12.7493 17.0465 -12.7493 47.5362 GPRESSURE: 41608000 359.975 -229.115 -22.5399 -235.321 377.684 -57.8659 235.694 143.12 6.25999 PRESSAVG: 41608000 6.75644 -66.5434 10.6815 -66.5434 -16.9022 61.3067 10.6815 61.3067 -33.4158 GPRESSAVG: 41608000 7.04365 -64.839 11.5339 -67.371 -16.1341 61.941 11.9431 60.6782 -30.8587 TIMING: 41608000 CPU: 3982, 0.00907788/step Wall: 3982, 0.00907788/step, 21.1615 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41608000 1866.5643 10353.6016 6812.4112 85.0317 -67842.1655 -475.9559 0.0000 0.0000 21878.4876 -27322.0251 309.1760 -49200.5127 -27142.1272 309.8838 224.4532 247.9729 310181.7190 -14.5205 -13.3164 PRESSURE: 41608500 -222.334 209.683 -140.847 209.683 -75.3949 231.151 -140.847 231.151 378.464 GPRESSURE: 41608500 -277.095 97.6535 -105.118 175.121 88.1431 218.312 128.713 354.201 306.456 PRESSAVG: 41608500 -24.2727 -54.2114 3.68895 -54.2114 20.1271 4.36016 3.68895 4.36016 -27.4882 GPRESSAVG: 41608500 -23.924 -52.3119 6.2876 -54.4636 20.1744 4.51198 0.932697 4.3445 -28.3695 TIMING: 41608500 CPU: 3986.52, 0.00904221/step Wall: 3986.52, 0.00904221/step, 21.0771 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41608500 1840.8417 10359.2071 6881.5402 86.6522 -67599.6923 -688.8981 0.0000 0.0000 21841.0194 -27279.3297 308.6465 -49120.3491 -27115.8264 309.9589 26.9117 39.1681 311031.8232 -10.5446 -10.7064 LDB: ============= START OF LOAD BALANCING ============== 3988.47 LDB: ============== END OF LOAD BALANCING =============== 3988.47 LDB: =============== DONE WITH MIGRATION ================ 3988.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3988.84 LDB: Largest compute 2511 load 0.036890 is 12.2% of average load 0.301662 LDB: Average compute 0.011337 is 3.8% of average load 0.301662 LDB: TIME 3988.84 LOAD: AVG 0.301662 MAX 0.327654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 3988.84 LOAD: AVG 0.301662 MAX 0.327654 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 3988.84 LOAD: AVG 0.301662 MAX 0.319273 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 3988.85 LDB: =============== DONE WITH MIGRATION ================ 3988.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41609000 109.806 326.986 -6.7972 326.986 134.397 68.93 -6.7972 68.93 414.864 GPRESSURE: 41609000 138.987 365.694 -1.58797 454.456 239.621 102.326 11.5487 13.6304 338.535 PRESSAVG: 41609000 9.40816 -26.2936 0.295 -26.2936 10.2405 36.4014 0.295 36.4014 -6.51709 GPRESSAVG: 41609000 9.19152 -28.0089 -1.02105 -24.9227 10.5537 35.5914 0.386246 38.2596 -9.81856 TIMING: 41609000 CPU: 3991.05, 0.00906051/step Wall: 3991.05, 0.00906051/step, 21.1185 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41609000 1860.4764 10317.6644 6833.3208 75.4727 -67533.6210 -652.9426 0.0000 0.0000 21744.8834 -27354.7457 307.2879 -49099.6291 -27187.4821 310.1464 219.6890 239.0476 312095.8975 4.3772 3.3089 PRESSURE: 41609500 186.667 -151.3 -185.462 -151.3 -126.438 305.513 -185.462 305.513 298.884 GPRESSURE: 41609500 282.444 -52.8219 -117.503 97.5365 -146.366 334.319 -164.645 159.409 352.179 PRESSAVG: 41609500 -6.73301 -9.04193 -53.5578 -9.04193 -1.40852 -34.4621 -53.5578 -34.4621 -16.5413 GPRESSAVG: 41609500 -6.80268 -8.46703 -54.7055 -9.183 -1.19056 -31.8353 -53.8348 -35.405 -14.7056 TIMING: 41609500 CPU: 3995.56, 0.00901308/step Wall: 3995.56, 0.00901308/step, 21.0067 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41609500 1891.5618 10348.5073 6834.3242 72.9437 -67382.7995 -671.9281 0.0000 0.0000 21966.2085 -26941.1821 310.4156 -48907.3906 -26770.8145 309.6278 119.7046 162.7525 310756.5207 -8.2276 -7.5663 WRITING COORDINATES TO DCD FILE AT STEP 41610000 WRITING COORDINATES TO RESTART FILE AT STEP 41610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41610000 325.641 -257.006 -38.6102 -257.006 -604.197 456.664 -38.6102 456.664 -296.851 GPRESSURE: 41610000 514.712 -91.0914 -77.8822 -220.701 -613.779 179.692 -5.61253 543.208 -449.418 PRESSAVG: 41610000 118.319 9.65289 54.723 9.65289 -75.3756 -29.2707 54.723 -29.2707 6.19702 GPRESSAVG: 41610000 118.889 10.4256 53.5486 10.2087 -73.4806 -30.144 54.7366 -28.0329 5.29245 TIMING: 41610000 CPU: 4000.06, 0.00901141/step Wall: 4000.06, 0.00901141/step, 21.0016 hours remaining, 3665.804688 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: 41610000 1928.5136 10425.4092 6886.6587 83.7230 -67467.9112 -703.3627 0.0000 0.0000 22002.1702 -26844.7992 310.9238 -48846.9694 -26672.1015 312.0538 -191.8022 -182.8285 311851.7938 16.3802 16.9004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41610000 LDB: ============= START OF LOAD BALANCING ============== 4002.92 LDB: ============== END OF LOAD BALANCING =============== 4002.92 LDB: =============== DONE WITH MIGRATION ================ 4002.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4003.28 LDB: Largest compute 2600 load 0.038658 is 12.8% of average load 0.301492 LDB: Average compute 0.011327 is 3.8% of average load 0.301492 LDB: TIME 4003.28 LOAD: AVG 0.301492 MAX 0.321514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4003.28 LOAD: AVG 0.301492 MAX 0.321514 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4003.29 LOAD: AVG 0.301492 MAX 0.319439 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4003.29 LDB: =============== DONE WITH MIGRATION ================ 4003.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 41610500 53.9487 -161.598 247.954 -161.598 -64.4745 -91.2721 247.954 -91.2721 270.534 GPRESSURE: 41610500 -25.6608 -67.0363 186.766 -149.35 -31.8625 -58.4242 128.219 61.1563 372.36 PRESSAVG: 41610500 48.2455 -21.8798 24.7825 -21.8798 -56.8949 25.0591 24.7825 25.0591 41.966 GPRESSAVG: 41610500 47.4839 -21.7383 24.9081 -21.9169 -56.8497 25.9274 26.6185 24.6477 41.8708 TIMING: 41610500 CPU: 4004.58, 0.00902691/step Wall: 4004.58, 0.00902691/step, 21.0365 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41610500 1904.7833 10317.2380 6868.6430 85.8047 -67585.1206 -681.1729 0.0000 0.0000 22146.8194 -26943.0053 312.9679 -49089.8246 -26775.9999 311.2024 86.6695 104.9456 311295.2937 11.1055 10.8350 PRESSURE: 41611000 35.9375 -127.045 -70.1718 -127.045 -131.983 -407.405 -70.1718 -407.405 0.65476 GPRESSURE: 41611000 139.739 -83.9313 -47.3813 -8.92191 -150.836 -529.39 286.119 -380.643 -40.6654 PRESSAVG: 41611000 60.4701 -50.1529 24.4745 -50.1529 -41.2149 37.7845 24.4745 37.7845 10.7177 GPRESSAVG: 41611000 60.3669 -50.9159 27.8684 -50.1017 -42.3205 38.1069 22.5244 37.8839 9.84489 TIMING: 41611000 CPU: 4009.06, 0.00897245/step Wall: 4009.06, 0.00897245/step, 20.9083 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41611000 1850.4141 10390.2000 6976.6994 74.6299 -67687.9697 -541.8373 0.0000 0.0000 22081.4449 -26856.4187 312.0440 -48937.8636 -26688.9148 312.3497 -31.7970 -17.2540 310684.6955 9.9910 9.2971 PRESSURE: 41611500 -160.822 -498.005 -50.6246 -498.005 145.62 -102.98 -50.6246 -102.98 71.9826 GPRESSURE: 41611500 -144.435 -400.456 70.284 -532.6 195.461 -40.32 136.061 -314.449 38.1546 PRESSAVG: 41611500 34.9221 -47.1392 30.6965 -47.1392 -19.5399 -29.0335 30.6965 -29.0335 -24.4426 GPRESSAVG: 41611500 35.9023 -47.5682 29.0922 -47.912 -21.1772 -29.807 31.4423 -29.9405 -24.1998 TIMING: 41611500 CPU: 4013.56, 0.00898714/step Wall: 4013.56, 0.00898714/step, 20.9413 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41611500 1895.9100 10268.6555 6883.3154 78.8650 -67724.4409 -657.9315 0.0000 0.0000 21862.8305 -27392.7960 308.9547 -49255.6265 -27221.1658 311.1904 18.9268 29.7270 311937.0669 -3.0202 -3.1582 LDB: ============= START OF LOAD BALANCING ============== 4017.29 LDB: ============== END OF LOAD BALANCING =============== 4017.29 LDB: =============== DONE WITH MIGRATION ================ 4017.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4017.65 LDB: Largest compute 2520 load 0.039545 is 13.2% of average load 0.299964 LDB: Average compute 0.011293 is 3.8% of average load 0.299964 LDB: TIME 4017.65 LOAD: AVG 0.299964 MAX 0.329764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4017.65 LOAD: AVG 0.299964 MAX 0.329764 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4017.66 LOAD: AVG 0.299964 MAX 0.317615 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4017.66 LDB: =============== DONE WITH MIGRATION ================ 4017.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41612000 -4.5035 178.418 55.9157 178.418 211.903 -44.7744 55.9157 -44.7744 72.0976 GPRESSURE: 41612000 99.2775 216.548 147.856 123.976 182.575 86.803 -13.5929 158.964 28.3461 PRESSAVG: 41612000 -24.1799 -25.4184 -3.97991 -25.4184 -48.0571 -51.1232 -3.97991 -51.1232 3.39966 GPRESSAVG: 41612000 -24.0927 -25.8055 -2.87699 -27.0532 -46.9224 -52.4357 -3.04997 -51.392 0.704225 TIMING: 41612000 CPU: 4018.05, 0.00897846/step Wall: 4018.05, 0.00897846/step, 20.9198 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41612000 1862.3709 10318.8252 6931.9459 79.0856 -67774.1232 -672.5313 0.0000 0.0000 21930.6577 -27323.7693 309.9132 -49254.4270 -27150.8508 309.3441 93.1656 103.3996 310565.6312 -22.9458 -23.4370 PRESSURE: 41612500 235.165 -242.297 177.744 -242.297 -398.252 71.0508 177.744 71.0508 263.636 GPRESSURE: 41612500 159.842 -190.533 253.101 -187.845 -287.255 -30.2291 225.381 137.178 242.042 PRESSAVG: 41612500 39.6361 -31.6027 -20.8827 -31.6027 -0.323086 -39.1124 -20.8827 -39.1124 2.903 GPRESSAVG: 41612500 38.2699 -31.9569 -20.7178 -29.981 -0.982074 -39.9093 -19.4268 -38.3634 4.48841 TIMING: 41612500 CPU: 4022.55, 0.00900385/step Wall: 4022.55, 0.00900385/step, 20.9777 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41612500 1920.6742 10368.6356 6864.0034 91.6510 -67933.0207 -612.8691 0.0000 0.0000 22180.8805 -27120.0450 313.4492 -49300.9255 -26949.3452 310.0074 33.5161 38.2094 310530.2763 14.0720 13.9254 PRESSURE: 41613000 -191.045 -90.616 166.574 -90.616 557.372 7.18734 166.574 7.18734 27.8842 GPRESSURE: 41613000 -55.595 -176.344 228.835 -174.33 521.058 -141.267 -58.0141 9.07611 15.2641 PRESSAVG: 41613000 53.8967 13.2522 -45.8353 13.2522 -79.2827 -1.86813 -45.8353 -1.86813 13.2576 GPRESSAVG: 41613000 54.2358 12.4821 -46.0747 13.2542 -79.2499 -2.68069 -50.4153 -2.14462 12.7483 TIMING: 41613000 CPU: 4027.06, 0.0090277/step Wall: 4027.06, 0.0090277/step, 21.032 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41613000 1786.9952 10197.4279 6900.5115 89.0040 -67757.6228 -509.8818 0.0000 0.0000 21850.9862 -27442.5799 308.7873 -49293.5661 -27269.0096 310.0184 131.4037 160.2425 312626.9240 -4.0428 -4.0886 LDB: ============= START OF LOAD BALANCING ============== 4031.74 LDB: ============== END OF LOAD BALANCING =============== 4031.74 LDB: =============== DONE WITH MIGRATION ================ 4031.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4032.11 LDB: Largest compute 2520 load 0.040304 is 13.4% of average load 0.301244 LDB: Average compute 0.011342 is 3.8% of average load 0.301244 LDB: TIME 4032.11 LOAD: AVG 0.301244 MAX 0.32597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4032.11 LOAD: AVG 0.301244 MAX 0.32597 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4032.11 LOAD: AVG 0.301244 MAX 0.319201 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4032.12 LDB: =============== DONE WITH MIGRATION ================ 4032.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 41613500 -420.484 -58.7547 11.2787 -58.7547 188.453 -94.4712 11.2787 -94.4712 262.272 GPRESSURE: 41613500 -257.908 -3.37892 27.9825 -156.729 124.225 -20.6113 -202.629 48.8564 203.627 PRESSAVG: 41613500 -55.7585 -35.5487 14.9122 -35.5487 20.6674 -94.7266 14.9122 -94.7266 15.2633 GPRESSAVG: 41613500 -56.0611 -35.2218 15.1935 -34.897 19.1177 -96.2645 14.0848 -93.7951 15.1807 TIMING: 41613500 CPU: 4031.64, 0.0091605/step Wall: 4031.64, 0.0091605/step, 21.3401 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41613500 1828.2408 10278.3193 6903.3103 71.3220 -68020.7275 -392.7501 0.0000 0.0000 21972.9158 -27359.3694 310.5104 -49332.2852 -27184.3777 308.2693 10.0807 23.3149 311335.9147 -6.6093 -7.2542 PRESSURE: 41614000 327.861 -281.717 -74.024 -281.717 301.655 302.621 -74.024 302.621 539.334 GPRESSURE: 41614000 531.44 -178.069 11.7032 -92.385 145.451 278.696 -151.182 395.647 582.04 PRESSAVG: 41614000 -78.6942 -48.9832 -7.52199 -48.9832 -65.4898 -15.3483 -7.52199 -15.3483 -5.54603 GPRESSAVG: 41614000 -77.3544 -49.7574 -7.07495 -47.2152 -64.9765 -13.0371 -8.66537 -16.7425 -3.76927 TIMING: 41614000 CPU: 4036.17, 0.00905551/step Wall: 4036.17, 0.00905551/step, 21.0943 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41614000 1839.7862 10327.6171 6937.1175 83.6624 -67998.7398 -442.1830 0.0000 0.0000 22119.8064 -27132.9331 312.5862 -49252.7395 -26962.3247 310.1104 389.6167 419.6440 311607.0764 -49.9100 -48.7001 PRESSURE: 41614500 -326.611 141.034 -192.304 141.034 -223.791 24.7308 -192.304 24.7308 -336.539 GPRESSURE: 41614500 -420.314 213.63 -162.604 -6.01725 -102.806 101.613 -149.759 62.3545 -309.707 PRESSAVG: 41614500 -34.5548 0.57469 -40.7222 0.57469 -3.66234 -40.8106 -40.7222 -40.8106 23.3398 GPRESSAVG: 41614500 -31.4888 0.834124 -39.1762 -1.08385 -1.63738 -41.5444 -41.0875 -39.3876 23.174 TIMING: 41614500 CPU: 4040.68, 0.00902158/step Wall: 4040.68, 0.00902158/step, 21.014 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41614500 1922.6183 10307.5098 6954.2559 76.5119 -67731.5269 -619.7373 0.0000 0.0000 21805.9444 -27284.4240 308.1508 -49090.3684 -27122.5068 310.6707 -295.6470 -277.6090 313260.4274 -4.9591 -3.3174 LDB: ============= START OF LOAD BALANCING ============== 4046.24 LDB: ============== END OF LOAD BALANCING =============== 4046.24 LDB: =============== DONE WITH MIGRATION ================ 4046.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4046.61 LDB: Largest compute 104 load 0.038983 is 12.9% of average load 0.301350 LDB: Average compute 0.011301 is 3.8% of average load 0.301350 LDB: TIME 4046.61 LOAD: AVG 0.30135 MAX 0.332937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4046.61 LOAD: AVG 0.30135 MAX 0.332937 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4046.61 LOAD: AVG 0.30135 MAX 0.319395 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4046.62 LDB: =============== DONE WITH MIGRATION ================ 4046.62 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41615000 WRITING COORDINATES TO RESTART FILE AT STEP 41615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41615000 -475.006 -14.5123 9.66777 -14.5123 -84.5199 66.4476 9.66777 66.4476 271.858 GPRESSURE: 41615000 -410.629 -64.0373 181.811 11.006 -69.3714 34.8922 -26.442 -19.7039 179.237 PRESSAVG: 41615000 -22.0506 -71.3792 -7.28006 -71.3792 27.4884 -57.6539 -7.28006 -57.6539 1.36761 GPRESSAVG: 41615000 -22.2861 -72.1426 -8.06104 -70.9964 29.1292 -57.5796 -7.748 -58.461 2.64802 TIMING: 41615000 CPU: 4045.23, 0.00908947/step Wall: 4045.23, 0.00908947/step, 21.1709 hours remaining, 3665.804688 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: 41615000 1878.0572 10416.5781 6867.4985 76.6780 -67647.5356 -630.5652 0.0000 0.0000 21987.4395 -27051.8495 310.7156 -49039.2890 -26875.4354 309.6144 -95.8892 -100.2544 312008.3360 2.2685 3.1637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41615000 PRESSURE: 41615500 -31.845 -188.179 -6.14782 -188.179 100.477 55.6594 -6.14782 55.6594 -447.406 GPRESSURE: 41615500 -26.0558 42.0246 -2.55176 -412.983 158.752 312.691 68.5314 -82.8701 -419.393 PRESSAVG: 41615500 9.8498 -49.8823 -15.9595 -49.8823 -45.1341 45.4346 -15.9595 45.4346 0.155845 GPRESSAVG: 41615500 11.3423 -49.6425 -15.6162 -50.7305 -45.8701 48.2667 -15.9945 45.1981 -1.11845 TIMING: 41615500 CPU: 4049.76, 0.00906023/step Wall: 4049.76, 0.00906023/step, 21.1015 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41615500 1897.5870 10356.7049 6887.2226 86.5302 -67781.6445 -632.2036 0.0000 0.0000 22002.1754 -27183.6279 310.9239 -49185.8033 -27009.0659 310.4198 -126.2580 -95.5658 311243.4321 -11.7095 -11.8821 PRESSURE: 41616000 -168.823 -115.602 -35.6493 -115.602 43.0226 -492.947 -35.6493 -492.947 523.822 GPRESSURE: 41616000 110.512 -123.808 82.662 -44.3457 -93.5099 -303.228 -50.1445 -461.32 427.92 PRESSAVG: 41616000 9.27792 -9.61753 40.7404 -9.61753 -74.8444 -15.712 40.7404 -15.712 9.51015 GPRESSAVG: 41616000 10.9305 -7.50019 39.8591 -8.83303 -76.6338 -16.0438 43.2029 -17.143 9.66084 TIMING: 41616000 CPU: 4054.29, 0.00906526/step Wall: 4054.29, 0.00906526/step, 21.112 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41616000 1867.2525 10321.0584 6951.5764 82.9101 -67804.4613 -542.9775 0.0000 0.0000 21759.3319 -27365.3095 307.4921 -49124.6414 -27205.0317 309.7981 132.6737 148.3075 311995.4659 -18.6854 -18.6808 PRESSURE: 41616500 -744.243 -166.419 323.648 -166.419 -171.807 182.416 323.648 182.416 -407.485 GPRESSURE: 41616500 -673.447 -112.118 319.84 -251.766 -301.308 158.137 135.427 47.1024 -381.594 PRESSAVG: 41616500 -12.4928 20.1313 -2.33231 20.1313 -10.3217 -19.2168 -2.33231 -19.2168 16.5688 GPRESSAVG: 41616500 -9.94388 18.853 -3.34848 19.9391 -10.3863 -18.0952 -4.42045 -21.2847 16.6997 TIMING: 41616500 CPU: 4058.82, 0.00906858/step Wall: 4058.82, 0.00906858/step, 21.1185 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41616500 1880.6236 10408.2697 6951.5909 88.0988 -67817.0876 -561.4060 0.0000 0.0000 21974.2168 -27075.6938 310.5288 -49049.9106 -26905.1970 310.2712 -441.1783 -452.1162 311400.1725 -2.0819 -1.2102 LDB: ============= START OF LOAD BALANCING ============== 4060.77 LDB: ============== END OF LOAD BALANCING =============== 4060.77 LDB: =============== DONE WITH MIGRATION ================ 4060.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4061.14 LDB: Largest compute 280 load 0.038305 is 12.7% of average load 0.300981 LDB: Average compute 0.011329 is 3.8% of average load 0.300981 LDB: TIME 4061.15 LOAD: AVG 0.300981 MAX 0.332396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4061.15 LOAD: AVG 0.300981 MAX 0.332396 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4061.15 LOAD: AVG 0.300981 MAX 0.31885 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4061.16 LDB: =============== DONE WITH MIGRATION ================ 4061.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41617000 375.645 1.02828 -295.33 1.02828 94.5647 -468.341 -295.33 -468.341 -118.597 GPRESSURE: 41617000 319.695 -93.4255 -216.348 -45.3153 253.915 -521.468 -584.765 -434.875 -123.971 PRESSAVG: 41617000 15.9758 -73.7425 36.9661 -73.7425 10.7587 18.3566 36.9661 18.3566 1.28092 GPRESSAVG: 41617000 17.9082 -74.8487 37.0714 -71.9811 10.5378 18.8362 36.0016 19.3209 1.82535 TIMING: 41617000 CPU: 4063.38, 0.00912286/step Wall: 4063.38, 0.00912286/step, 21.2436 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41617000 1905.4924 10409.2755 6895.0148 83.6905 -67888.5660 -490.6792 0.0000 0.0000 21877.2767 -27208.4954 309.1588 -49085.7721 -27031.4893 309.9885 117.2043 149.8796 311958.5412 9.3385 10.0905 PRESSURE: 41617500 -216.995 185.266 86.7062 185.266 -97.8698 126.453 86.7062 126.453 -141.726 GPRESSURE: 41617500 -119.6 57.5577 56.8579 25.6932 -104.166 -98.5133 150.148 228.38 -167.829 PRESSAVG: 41617500 -33.2966 -29.6049 -44.4623 -29.6049 24.6158 32.7978 -44.4623 32.7978 -4.04071 GPRESSAVG: 41617500 -31.8151 -30.0768 -44.8262 -30.6234 23.2458 32.2672 -44.9396 34.309 -2.14252 TIMING: 41617500 CPU: 4067.9, 0.00902479/step Wall: 4067.9, 0.00902479/step, 21.014 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41617500 1837.7870 10365.9334 6904.3496 80.3724 -67820.0389 -509.9498 0.0000 0.0000 22041.5243 -27100.0221 311.4799 -49141.5464 -26933.1585 309.6941 -152.1969 -130.5316 311307.4042 -4.2405 -3.5706 PRESSURE: 41618000 106.425 23.5374 -120.53 23.5374 -194.988 258.808 -120.53 258.808 -475.746 GPRESSURE: 41618000 77.4551 105.697 -16.4654 21.3198 -203.043 320.981 -117.081 257.506 -415.966 PRESSAVG: 41618000 -3.24473 -34.1414 -36.2871 -34.1414 -19.2698 56.7046 -36.2871 56.7046 22.7147 GPRESSAVG: 41618000 -3.58058 -34.1423 -35.518 -33.7834 -19.3087 56.9326 -36.3653 57.1744 22.2068 TIMING: 41618000 CPU: 4072.42, 0.00905136/step Wall: 4072.42, 0.00905136/step, 21.0746 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41618000 1908.4752 10585.8465 6847.0484 83.9126 -67598.7949 -771.6354 0.0000 0.0000 21874.7814 -27070.3661 309.1236 -48945.1475 -26908.2332 310.9892 -188.1034 -180.5180 312004.7017 0.0667 -0.2275 LDB: ============= START OF LOAD BALANCING ============== 4075.28 LDB: ============== END OF LOAD BALANCING =============== 4075.28 LDB: =============== DONE WITH MIGRATION ================ 4075.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4075.65 LDB: Largest compute 1508 load 0.038805 is 12.9% of average load 0.301686 LDB: Average compute 0.011340 is 3.8% of average load 0.301686 LDB: TIME 4075.65 LOAD: AVG 0.301686 MAX 0.326931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4075.66 LOAD: AVG 0.301686 MAX 0.326931 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4075.66 LOAD: AVG 0.301686 MAX 0.319718 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4075.66 LDB: =============== DONE WITH MIGRATION ================ 4075.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41618500 -21.9716 -45.0331 235.31 -45.0331 208.11 -153.214 235.31 -153.214 -325.227 GPRESSURE: 41618500 35.3566 -127.549 179.116 -240.656 244.836 40.3993 38.3219 33.0498 -341.557 PRESSAVG: 41618500 33.3223 32.8162 -28.5509 32.8162 -17.6243 37.0672 -28.5509 37.0672 12.9624 GPRESSAVG: 41618500 32.1155 31.8041 -28.4637 32.8053 -17.9915 37.8279 -27.9444 38.8487 14.3882 TIMING: 41618500 CPU: 4076.96, 0.00907588/step Wall: 4076.96, 0.00907588/step, 21.1304 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41618500 1814.3971 10380.5016 6900.4563 86.9544 -67677.4849 -501.5021 0.0000 0.0000 21816.3159 -27180.3616 308.2974 -48996.6775 -27006.7860 310.6626 -46.3629 -20.4547 311146.3536 9.5534 9.5041 PRESSURE: 41619000 513.44 -312.402 44.9876 -312.402 285.749 82.4201 44.9876 82.4201 -529.582 GPRESSURE: 41619000 634.808 -335.651 -69.1227 -129.329 165.135 -28.7579 -10.364 151.043 -442.778 PRESSAVG: 41619000 -8.19442 20.8203 -46.5781 20.8203 -1.8565 -42.9248 -46.5781 -42.9248 15.2318 GPRESSAVG: 41619000 -6.96463 20.2627 -46.886 21.4448 -2.62045 -43.7774 -46.6203 -45.2224 14.7341 TIMING: 41619000 CPU: 4081.44, 0.00896676/step Wall: 4081.44, 0.00896676/step, 20.8751 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41619000 1859.5919 10220.6872 6864.8432 80.6801 -67457.5181 -548.7676 0.0000 0.0000 21826.5525 -27153.9308 308.4420 -48980.4833 -26980.7140 309.7084 89.8692 119.0549 312330.7231 1.7269 1.7163 PRESSURE: 41619500 -281.08 -281.201 -96.7999 -281.201 -219.236 236.653 -96.7999 236.653 -382.404 GPRESSURE: 41619500 -283.464 -288.347 -200.789 -274.063 -294.493 94.3715 -36.5239 368.093 -254.787 PRESSAVG: 41619500 11.1194 6.16674 -113.839 6.16674 51.31 -19.9819 -113.839 -19.9819 12.1645 GPRESSAVG: 41619500 11.2864 5.05646 -115.022 4.67691 52.9478 -19.7326 -113.625 -20.9325 12.2905 TIMING: 41619500 CPU: 4085.94, 0.00898947/step Wall: 4085.94, 0.00898947/step, 20.9267 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41619500 1859.1271 10313.9727 6897.0436 79.9387 -67925.5681 -626.3265 0.0000 0.0000 21940.2150 -27461.5975 310.0483 -49401.8125 -27286.0601 310.2877 -294.2400 -277.5813 310831.6818 24.8647 25.5082 LDB: ============= START OF LOAD BALANCING ============== 4089.68 LDB: ============== END OF LOAD BALANCING =============== 4089.68 LDB: =============== DONE WITH MIGRATION ================ 4089.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4090.04 LDB: Largest compute 2605 load 0.037486 is 12.5% of average load 0.300979 LDB: Average compute 0.011331 is 3.8% of average load 0.300979 LDB: TIME 4090.04 LOAD: AVG 0.300979 MAX 0.324663 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4090.04 LOAD: AVG 0.300979 MAX 0.324663 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4090.04 LOAD: AVG 0.300979 MAX 0.318459 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4090.05 LDB: =============== DONE WITH MIGRATION ================ 4090.05 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41620000 WRITING COORDINATES TO RESTART FILE AT STEP 41620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41620000 -31.5669 -29.0504 118.194 -29.0504 -127.724 241.246 118.194 241.246 -175.484 GPRESSURE: 41620000 -100.786 -74.4625 64.5927 -97.0065 15.3004 269.815 119.651 149.388 -269.207 PRESSAVG: 41620000 -7.16193 -29.9366 -92.6918 -29.9366 23.3054 4.66528 -92.6918 4.66528 -9.10629 GPRESSAVG: 41620000 -8.45285 -30.4141 -92.8463 -30.9065 23.3565 5.02769 -91.4417 3.5641 -8.65772 TIMING: 41620000 CPU: 4090.45, 0.00901833/step Wall: 4090.45, 0.00901833/step, 20.9927 hours remaining, 3665.804688 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: 41620000 1913.7359 10195.0345 6852.7558 89.5100 -67608.3480 -603.0477 0.0000 0.0000 21990.7295 -27169.6300 310.7621 -49160.3595 -26993.1198 309.7362 -111.5914 -118.2308 311309.3930 2.3457 2.0820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41620000 PRESSURE: 41620500 -413.293 105.202 -83.3839 105.202 -629.088 -110.598 -83.3839 -110.598 -488.901 GPRESSURE: 41620500 -423.951 147.929 -108.517 121.428 -634.866 -111 55.1438 22.2428 -408.833 PRESSAVG: 41620500 -17.965 11.6797 -42.0313 11.6797 32.3588 43.1575 -42.0313 43.1575 2.58104 GPRESSAVG: 41620500 -18.943 15.8157 -41.8078 11.9744 33.2513 39.7633 -40.5128 44.7217 2.67903 TIMING: 41620500 CPU: 4094.95, 0.00900509/step Wall: 4094.95, 0.00900509/step, 20.9606 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41620500 1844.3319 10282.5119 6913.5102 79.5617 -67631.7004 -660.7682 0.0000 0.0000 22004.4885 -27168.0645 310.9565 -49172.5530 -26994.2273 309.8882 -510.4276 -489.2165 312469.2831 5.6583 5.6624 PRESSURE: 41621000 -290.112 118.338 -64.3029 118.338 340.018 -117.341 -64.3029 -117.341 -255.911 GPRESSURE: 41621000 -171.634 -126.73 -76.9664 103.662 312.768 -139.272 -27.3118 137.597 -230.955 PRESSAVG: 41621000 4.55941 38.8303 -44.4455 38.8303 33.9679 1.29463 -44.4455 1.29463 -2.94926 GPRESSAVG: 41621000 4.78451 34.454 -45.9106 38.8219 32.3721 -0.864378 -43.2433 -0.461815 -2.94774 TIMING: 41621000 CPU: 4099.44, 0.00898501/step Wall: 4099.44, 0.00898502/step, 20.9126 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41621000 1872.1785 10287.2169 6959.3482 83.3776 -67953.4642 -478.0154 0.0000 0.0000 21928.6522 -27300.7061 309.8849 -49229.3583 -27130.4592 310.4114 -68.6683 -29.9406 311007.6423 11.8593 11.4030 LDB: ============= START OF LOAD BALANCING ============== 4104.1 LDB: ============== END OF LOAD BALANCING =============== 4104.1 LDB: =============== DONE WITH MIGRATION ================ 4104.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4104.46 LDB: Largest compute 107 load 0.038192 is 12.7% of average load 0.300913 LDB: Average compute 0.011330 is 3.8% of average load 0.300913 LDB: TIME 4104.47 LOAD: AVG 0.300913 MAX 0.328432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4104.47 LOAD: AVG 0.300913 MAX 0.328432 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4104.47 LOAD: AVG 0.300913 MAX 0.318819 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4104.47 LDB: =============== DONE WITH MIGRATION ================ 4104.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 41621500 -313.832 -411.142 -237.747 -411.142 92.7656 -131.246 -237.747 -131.246 -364.138 GPRESSURE: 41621500 -149.066 -195.929 -118.212 -330.412 -40.0523 -187.403 -64.3057 -109.125 -376.642 PRESSAVG: 41621500 86.0584 0.0442621 -26.8351 0.0442621 -9.77202 -54.9379 -26.8351 -54.9379 -31.392 GPRESSAVG: 41621500 84.7903 1.45679 -27.3851 -0.488345 -9.8498 -54.4447 -25.0836 -56.8592 -30.1732 TIMING: 41621500 CPU: 4103.98, 0.00906806/step Wall: 4103.98, 0.00906806/step, 21.1046 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41621500 1851.4695 10318.4327 6886.9412 85.6089 -67930.5166 -572.9987 0.0000 0.0000 21953.2048 -27407.8583 310.2318 -49361.0630 -27234.8228 308.6738 -195.0680 -188.5867 310322.5224 14.9648 14.9224 PRESSURE: 41622000 251.977 -132.517 151.418 -132.517 -432.85 57.0099 151.418 57.0099 -165.139 GPRESSURE: 41622000 175.35 178.632 252.089 -208.241 -369.669 -0.89972 40.9588 49.4913 -101.827 PRESSAVG: 41622000 51.4646 -42.8861 18.12 -42.8861 -78.988 26.6813 18.12 26.6813 -24.6314 GPRESSAVG: 41622000 50.6281 -40.5995 18.8905 -42.6586 -76.6458 26.5071 16.0088 26.1694 -25.153 TIMING: 41622000 CPU: 4108.49, 0.00903014/step Wall: 4108.49, 0.00903014/step, 21.0151 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41622000 1920.3140 10333.9438 6864.6930 72.6875 -67491.5918 -895.9979 0.0000 0.0000 22050.4076 -27145.5439 311.6054 -49195.9516 -26975.9115 309.3383 -115.3375 -98.7153 310462.4924 -17.3849 -17.0569 PRESSURE: 41622500 -198.064 -28.8187 -369.666 -28.8187 -411.876 -214.553 -369.666 -214.553 177.807 GPRESSURE: 41622500 -91.2859 218.477 -295.367 -129.299 -289.064 -243.339 -150.658 -378.314 83.6993 PRESSAVG: 41622500 33.7158 -26.4714 -17.6541 -26.4714 12.8282 23.9986 -17.6541 23.9986 -41.3569 GPRESSAVG: 41622500 34.3041 -27.6224 -19.4116 -27.8012 13.0291 23.8927 -14.6383 22.913 -41.3527 TIMING: 41622500 CPU: 4113, 0.0090237/step Wall: 4113, 0.0090237/step, 20.9989 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41622500 1890.9217 10481.6583 6869.8177 83.5241 -67394.0062 -875.7087 0.0000 0.0000 22032.7067 -26911.0862 311.3553 -48943.7930 -26740.7199 311.3903 -144.0441 -98.8836 311527.2061 1.7290 1.9935 LDB: ============= START OF LOAD BALANCING ============== 4118.59 LDB: ============== END OF LOAD BALANCING =============== 4118.59 LDB: =============== DONE WITH MIGRATION ================ 4118.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4118.95 LDB: Largest compute 2605 load 0.038361 is 12.8% of average load 0.300850 LDB: Average compute 0.011304 is 3.8% of average load 0.300850 LDB: TIME 4118.96 LOAD: AVG 0.30085 MAX 0.332416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4118.96 LOAD: AVG 0.30085 MAX 0.332416 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4118.96 LOAD: AVG 0.30085 MAX 0.318846 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4118.96 LDB: =============== DONE WITH MIGRATION ================ 4118.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41623000 -678.892 293.563 18.5235 293.563 49.7917 88.2357 18.5235 88.2357 -66.2863 GPRESSURE: 41623000 -546.936 213.133 26.3616 306.857 68.6325 241.135 -160.644 125.423 -111.699 PRESSAVG: 41623000 -40.9743 -15.8426 -11.4139 -15.8426 -27.6186 82.8897 -11.4139 82.8897 -4.99958 GPRESSAVG: 41623000 -41.0005 -16.8291 -12.5886 -16.6562 -27.5966 83.5187 -13.2747 83.6867 -5.33372 TIMING: 41623000 CPU: 4117.56, 0.00912065/step Wall: 4117.56, 0.00912065/step, 21.2232 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41623000 1896.4107 10267.9321 6939.7472 98.3253 -67367.4828 -821.3613 0.0000 0.0000 22043.9455 -26942.4833 311.5141 -48986.4288 -26767.1909 311.9851 -231.7956 -196.6676 311309.7779 -24.5308 -24.6436 PRESSURE: 41623500 -15.869 -350.188 -57.5286 -350.188 104.371 -100.404 -57.5286 -100.404 139.42 GPRESSURE: 41623500 -27.6979 -276.098 -43.3929 -144.611 273.528 -65.1579 -109.517 -153.781 10.1323 PRESSAVG: 41623500 -84.1339 37.6922 17.0171 37.6922 22.7086 2.47623 17.0171 2.47623 -17.3476 GPRESSAVG: 41623500 -82.9403 37.3257 17.3499 39.5662 22.6412 -0.488352 16.7551 1.7968 -16.9086 TIMING: 41623500 CPU: 4122.07, 0.00900976/step Wall: 4122.07, 0.00900976/step, 20.964 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41623500 1903.5425 10214.8834 6959.1788 90.7877 -67527.0510 -699.4750 0.0000 0.0000 22086.1391 -26971.9947 312.1104 -49058.1338 -26802.6603 311.5405 75.9741 85.3207 310149.8488 -26.2576 -25.7359 PRESSURE: 41624000 -625.269 -189.485 -55.3638 -189.485 443.741 368.707 -55.3638 368.707 184.221 GPRESSURE: 41624000 -515.243 -174.98 -109.502 -240.124 388.503 404.539 -89.0703 199.379 179.456 PRESSAVG: 41624000 -44.543 45.9219 -12.0029 45.9219 72.9473 -18.5529 -12.0029 -18.5529 -10.1566 GPRESSAVG: 41624000 -43.776 48.6119 -11.0372 45.6261 71.929 -18.6599 -12.9269 -19.0719 -10.4139 TIMING: 41624000 CPU: 4126.55, 0.00896245/step Wall: 4126.55, 0.00896245/step, 20.8526 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41624000 1900.0041 10240.6371 6914.3160 81.4166 -67669.5667 -587.8610 0.0000 0.0000 22073.9113 -27047.1426 311.9376 -49121.0539 -26872.6078 311.5112 0.8976 17.5720 311125.5093 6.0826 5.9130 PRESSURE: 41624500 -620.163 -208.313 310.182 -208.313 -363.104 252.377 310.182 252.377 -479.176 GPRESSURE: 41624500 -652.65 -249.791 434.367 56.1036 -330.702 191.891 285.293 326.194 -432.772 PRESSAVG: 41624500 -40.7834 9.24366 49.9506 9.24366 45.7878 42.086 49.9506 42.086 16.9446 GPRESSAVG: 41624500 -41.1647 9.00524 48.6472 8.91266 46.3842 41.8506 49.4055 42.7989 17.3155 TIMING: 41624500 CPU: 4131.03, 0.00896717/step Wall: 4131.03, 0.00896717/step, 20.8624 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41624500 1892.3940 10355.7229 6978.3421 80.6054 -67638.1800 -806.0165 0.0000 0.0000 22075.5085 -27061.6237 311.9602 -49137.1322 -26889.4798 310.9160 -487.4810 -472.0412 311928.0007 7.3163 7.5117 LDB: ============= START OF LOAD BALANCING ============== 4132.98 LDB: ============== END OF LOAD BALANCING =============== 4132.98 LDB: =============== DONE WITH MIGRATION ================ 4132.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4133.34 LDB: Largest compute 2538 load 0.036376 is 12.1% of average load 0.301302 LDB: Average compute 0.011317 is 3.8% of average load 0.301302 LDB: TIME 4133.34 LOAD: AVG 0.301302 MAX 0.328237 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4133.34 LOAD: AVG 0.301302 MAX 0.328237 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4133.35 LOAD: AVG 0.301302 MAX 0.319309 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4133.35 LDB: =============== DONE WITH MIGRATION ================ 4133.35 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41625000 WRITING COORDINATES TO RESTART FILE AT STEP 41625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41625000 -130.682 -215.449 -2.5316 -215.449 355.695 -103.407 -2.5316 -103.407 62.792 GPRESSURE: 41625000 -46.2668 -126.77 -16.9472 -75.2497 320.677 -69.9455 -172.663 -177.699 -24.9047 PRESSAVG: 41625000 -61.2359 58.3189 35.1553 58.3189 -3.3398 -0.488819 35.1553 -0.488819 5.21197 GPRESSAVG: 41625000 -62.6028 59.0372 35.9436 58.034 -2.99939 0.695763 34.8113 1.12081 3.52274 TIMING: 41625000 CPU: 4135.52, 0.00896725/step Wall: 4135.52, 0.00896725/step, 20.8613 hours remaining, 3665.804688 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: 41625000 1841.5831 10196.2611 6909.3501 77.8514 -67439.9102 -700.1980 0.0000 0.0000 21961.7215 -27153.3410 310.3522 -49115.0625 -26983.9235 310.0269 95.9352 83.1685 312401.1928 -19.7879 -20.6931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41625000 PRESSURE: 41625500 -351.26 -16.2155 476.77 -16.2155 -285.645 -93.9717 476.77 -93.9717 449.01 GPRESSURE: 41625500 -317.026 137.66 450.699 -45.0874 -204.382 -41.1952 452.682 -128.805 348.215 PRESSAVG: 41625500 -66.4657 24.6685 -19.9257 24.6685 50.4448 86.4963 -19.9257 86.4963 -4.15254 GPRESSAVG: 41625500 -67.6121 27.588 -22.1175 25.733 49.7322 88.54 -18.4852 85.3071 -3.78262 TIMING: 41625500 CPU: 4140, 0.00895561/step Wall: 4140, 0.00895561/step, 20.833 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41625500 1862.2955 10451.6558 6969.7467 78.0971 -67635.0991 -657.4578 0.0000 0.0000 21833.3359 -27097.4260 308.5379 -48930.7619 -26917.7794 310.0691 -62.6316 -57.7311 312278.5697 -6.7245 -7.2208 PRESSURE: 41626000 -64.8545 324.792 117.445 324.792 -268.687 -225.97 117.445 -225.97 12.9655 GPRESSURE: 41626000 -65.0472 151.536 73.5071 188.731 -238.668 -179.761 239.631 -151.525 -1.61282 PRESSAVG: 41626000 -51.0288 1.81406 15.1023 1.81406 21.4395 46.2187 15.1023 46.2187 -45.6401 GPRESSAVG: 41626000 -50.8211 0.267106 15.2384 3.30007 21.0487 43.9768 14.7021 46.9667 -46.5939 TIMING: 41626000 CPU: 4144.49, 0.00898955/step Wall: 4144.49, 0.00898955/step, 20.9107 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41626000 1833.5197 10428.4299 6982.6530 83.8057 -67608.0885 -642.5940 0.0000 0.0000 22087.2121 -26835.0620 312.1255 -48922.2741 -26658.8173 310.9548 -106.8586 -101.7761 310445.3054 -25.0765 -25.4554 LDB: ============= START OF LOAD BALANCING ============== 4147.33 LDB: ============== END OF LOAD BALANCING =============== 4147.33 LDB: =============== DONE WITH MIGRATION ================ 4147.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4147.7 LDB: Largest compute 280 load 0.039047 is 12.9% of average load 0.302382 LDB: Average compute 0.011336 is 3.7% of average load 0.302382 LDB: TIME 4147.7 LOAD: AVG 0.302382 MAX 0.33307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4147.7 LOAD: AVG 0.302382 MAX 0.33307 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4147.7 LOAD: AVG 0.302382 MAX 0.319795 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4147.71 LDB: =============== DONE WITH MIGRATION ================ 4147.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41626500 465.369 102.723 65.0188 102.723 368.243 53.6873 65.0188 53.6873 -74.8486 GPRESSURE: 41626500 252.364 -72.9246 44.0911 -26.194 342.734 142.902 25.5096 -3.51436 126.582 PRESSAVG: 41626500 84.8703 53.2056 5.5665 53.2056 6.35433 63.9113 5.5665 63.9113 11.1761 GPRESSAVG: 41626500 86.351 52.1694 5.40145 52.9562 6.0624 66.1424 5.26219 63.278 13.0598 TIMING: 41626500 CPU: 4149.01, 0.00904315/step Wall: 4149.01, 0.00904315/step, 21.0341 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41626500 1872.4569 10447.2855 6920.6944 70.6494 -67569.6295 -728.0506 0.0000 0.0000 21958.5223 -27028.0716 310.3070 -48986.5939 -26853.9099 310.7579 252.9211 240.5600 310366.1345 34.1336 35.1577 PRESSURE: 41627000 157.729 61.5058 -67.3676 61.5058 -148.945 273.053 -67.3676 273.053 539.011 GPRESSURE: 41627000 87.077 139.494 -78.7128 -82.8467 -6.95476 245.197 68.7201 241.604 558.025 PRESSAVG: 41627000 -11.4751 28.408 18.1434 28.408 75.1389 2.06891 18.1434 2.06891 21.9393 GPRESSAVG: 41627000 -11.6725 29.635 18.0859 27.1971 75.4481 4.53135 17.4798 3.30257 21.0545 TIMING: 41627000 CPU: 4153.52, 0.00900999/step Wall: 4153.52, 0.00900999/step, 20.9557 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41627000 1898.2826 10310.1461 6949.0204 84.5839 -67856.5706 -508.7089 0.0000 0.0000 22040.5713 -27082.6753 311.4664 -49123.2466 -26912.0750 310.8795 182.5983 212.7158 310351.1485 28.5344 28.2767 PRESSURE: 41627500 -860.857 148.059 561.388 148.059 -234.817 549.673 561.388 549.673 -108.186 GPRESSURE: 41627500 -692.745 -28.9983 515.422 172.63 -276.535 383.478 519.463 396.224 -145.728 PRESSAVG: 41627500 -3.36554 14.059 60.721 14.059 3.50317 14.7971 60.721 14.7971 -37.1243 GPRESSAVG: 41627500 -3.66955 13.4899 62.889 14.3209 3.06414 14.0729 60.1408 13.1132 -36.4656 TIMING: 41627500 CPU: 4158.01, 0.0089933/step Wall: 4158.01, 0.0089933/step, 20.9157 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41627500 1902.5636 10209.5095 6960.4443 77.1880 -67710.6272 -684.1903 0.0000 0.0000 22013.5852 -27231.5270 311.0851 -49245.1121 -27062.4556 310.6240 -401.2868 -371.6694 310805.0673 -12.3289 -12.3570 LDB: ============= START OF LOAD BALANCING ============== 4161.76 LDB: ============== END OF LOAD BALANCING =============== 4161.76 LDB: =============== DONE WITH MIGRATION ================ 4161.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4162.13 LDB: Largest compute 2548 load 0.038386 is 12.6% of average load 0.303503 LDB: Average compute 0.011398 is 3.8% of average load 0.303503 LDB: TIME 4162.13 LOAD: AVG 0.303503 MAX 0.342553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4162.13 LOAD: AVG 0.303503 MAX 0.342553 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4162.13 LOAD: AVG 0.303503 MAX 0.321575 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4162.14 LDB: =============== DONE WITH MIGRATION ================ 4162.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41628000 -175.029 263.307 234.099 263.307 155.42 25.6949 234.099 25.6949 -225.182 GPRESSURE: 41628000 -314.887 115.083 356.805 204.569 260.133 136.001 250.73 14.16 -69.7862 PRESSAVG: 41628000 -4.14482 16.2317 45.3953 16.2317 62.4344 -76.0678 45.3953 -76.0678 10.8565 GPRESSAVG: 41628000 -3.97209 15.6953 46.4304 19.9126 64.9831 -75.017 43.7586 -72.691 10.4667 TIMING: 41628000 CPU: 4162.55, 0.00906542/step Wall: 4162.55, 0.00906542/step, 21.0821 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41628000 1914.8597 10445.1488 6945.4790 84.1348 -67856.5455 -701.6532 0.0000 0.0000 21867.6524 -27300.9241 309.0228 -49168.5765 -27132.6624 310.0726 -81.5970 -41.5134 310752.4176 23.0487 23.8259 PRESSURE: 41628500 -261.306 -43.2479 199.904 -43.2479 447.946 -275.425 199.904 -275.425 146.99 GPRESSURE: 41628500 -176.32 -66.754 246.049 -128.407 412.458 -215.27 167.054 -97.8183 79.96 PRESSAVG: 41628500 32.1156 13.2606 29.7591 13.2606 40.013 -5.98536 29.7591 -5.98536 -24.5734 GPRESSAVG: 41628500 30.7921 15.8805 30.644 13.7901 41.6832 -4.8131 31.3804 -7.51617 -24.2468 TIMING: 41628500 CPU: 4167.08, 0.00907213/step Wall: 4167.08, 0.00907213/step, 21.0965 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41628500 1848.5680 10299.6459 6946.9664 78.2901 -67458.1699 -771.3916 0.0000 0.0000 21905.8483 -27150.2429 309.5626 -49056.0912 -26980.5058 309.6363 111.2101 105.3660 310120.4985 15.8517 16.0762 PRESSURE: 41629000 -279.439 -2.65956 117.188 -2.65956 -174.07 -180.413 117.188 -180.413 -772.357 GPRESSURE: 41629000 -225.431 18.8943 206.282 1.33649 -201.736 -93.7635 176.674 -99.4956 -748.033 PRESSAVG: 41629000 27.6448 24.7827 11.5085 24.7827 14.1009 -77.4291 11.5085 -77.4291 1.21584 GPRESSAVG: 41629000 25.6302 23.6196 12.3171 24.8412 13.1634 -78.7931 8.8502 -77.2646 2.7093 TIMING: 41629000 CPU: 4171.63, 0.00908963/step Wall: 4171.63, 0.00908963/step, 21.1359 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41629000 1831.4273 10331.3648 6982.0507 79.1626 -67515.0568 -823.1910 0.0000 0.0000 22079.1501 -27035.0924 312.0116 -49114.2425 -26863.5692 310.0904 -408.6219 -391.7332 311270.0394 14.3205 13.8343 LDB: ============= START OF LOAD BALANCING ============== 4176.31 LDB: ============== END OF LOAD BALANCING =============== 4176.31 LDB: =============== DONE WITH MIGRATION ================ 4176.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4176.67 LDB: Largest compute 2485 load 0.037512 is 12.4% of average load 0.301887 LDB: Average compute 0.011345 is 3.8% of average load 0.301887 LDB: TIME 4176.67 LOAD: AVG 0.301887 MAX 0.331014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4176.68 LOAD: AVG 0.301887 MAX 0.331014 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4176.68 LOAD: AVG 0.301887 MAX 0.319901 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4176.68 LDB: =============== DONE WITH MIGRATION ================ 4176.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 41629500 258.786 -110.33 413.334 -110.33 -297.473 370.842 413.334 370.842 -456.068 GPRESSURE: 41629500 253.949 -68.3962 454.305 -131.79 -323.656 289.991 323.94 319.472 -391.025 PRESSAVG: 41629500 -8.89087 30.277 37.6731 30.277 -83.4635 -72.8249 37.6731 -72.8249 -11.3303 GPRESSAVG: 41629500 -11.46 32.6028 37.2209 27.6349 -81.5338 -73.1434 38.8328 -71.5397 -11.8596 TIMING: 41629500 CPU: 4176.17, 0.0090963/step Wall: 4176.17, 0.00909629/step, 21.1501 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41629500 1917.0217 10350.5826 6914.8697 94.7361 -67539.0004 -671.4695 0.0000 0.0000 22023.8623 -26909.3975 311.2303 -48933.2598 -26739.8549 311.2616 -164.9183 -153.5772 311483.9990 -34.5616 -34.9511 WRITING COORDINATES TO DCD FILE AT STEP 41630000 WRITING COORDINATES TO RESTART FILE AT STEP 41630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41630000 -18.387 -351.324 145.223 -351.324 159.772 -2.72929 145.223 -2.72929 -320.24 GPRESSURE: 41630000 123.951 -339.561 170.06 -198.209 46.9664 114.076 162.129 -104.357 -280.582 PRESSAVG: 41630000 42.6004 9.4461 14.1636 9.4461 -57.741 -36.9571 14.1636 -36.9571 12.5796 GPRESSAVG: 41630000 44.6978 11.1762 14.1816 11.1421 -58.4938 -37.7709 15.8417 -39.2064 13.3166 TIMING: 41630000 CPU: 4180.71, 0.00906471/step Wall: 4180.71, 0.00906471/step, 21.0755 hours remaining, 3665.804688 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: 41630000 1925.9995 10264.3688 6915.5684 70.6301 -67666.2313 -664.4927 0.0000 0.0000 22100.2709 -27053.8864 312.3101 -49154.1573 -26874.1203 311.4565 -59.6183 -36.5549 311235.8097 -0.8537 -0.1598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41630000 PRESSURE: 41630500 -393.833 -51.4136 -452.998 -51.4136 940.851 -414.628 -452.998 -414.628 -139.732 GPRESSURE: 41630500 -208.372 120.733 -461.053 67.6642 733.528 -351.596 12.1213 -325.992 -164.459 PRESSAVG: 41630500 32.8558 10.084 24.286 10.084 -16.1673 -6.47973 24.286 -6.47973 39.9466 GPRESSAVG: 41630500 34.0346 10.7625 26.7846 9.41859 -15.9331 -7.39264 22.3473 -6.55309 38.6295 TIMING: 41630500 CPU: 4185.26, 0.00909779/step Wall: 4185.26, 0.00909779/step, 21.1511 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41630500 1851.6326 10454.3518 6944.7511 106.3949 -67951.7722 -461.3037 0.0000 0.0000 21926.8327 -27129.1127 309.8591 -49055.9454 -26965.3076 311.0567 135.7619 120.2323 311310.6194 18.8784 18.9104 LDB: ============= START OF LOAD BALANCING ============== 4190.85 LDB: ============== END OF LOAD BALANCING =============== 4190.85 LDB: =============== DONE WITH MIGRATION ================ 4190.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4191.21 LDB: Largest compute 104 load 0.037158 is 12.3% of average load 0.301650 LDB: Average compute 0.011355 is 3.8% of average load 0.301650 LDB: TIME 4191.21 LOAD: AVG 0.30165 MAX 0.329611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4191.22 LOAD: AVG 0.30165 MAX 0.329611 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4191.22 LOAD: AVG 0.30165 MAX 0.319455 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4191.22 LDB: =============== DONE WITH MIGRATION ================ 4191.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41631000 549.884 180.884 -141.039 180.884 315.047 45.6874 -141.039 45.6874 37.1703 GPRESSURE: 41631000 532.498 13.0147 -25.3421 193.566 338.794 -20.309 -302.978 -62.5012 -7.37812 PRESSAVG: 41631000 -48.9421 19.6414 39.3103 19.6414 71.0507 -0.499102 39.3103 -0.499102 4.60361 GPRESSAVG: 41631000 -49.9376 18.1866 39.3387 18.0856 72.9395 0.874675 38.0821 0.728894 4.1108 TIMING: 41631000 CPU: 4189.82, 0.00913629/step Wall: 4189.82, 0.00913629/step, 21.2393 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41631000 1855.8688 10381.1308 6976.2763 92.1093 -67827.0626 -500.4583 0.0000 0.0000 21955.0725 -27067.0633 310.2582 -49022.1357 -26889.1577 311.1458 300.7004 287.9715 310810.4506 8.9040 9.0376 PRESSURE: 41631500 -147.97 -123.274 -233.897 -123.274 -335.422 193.79 -233.897 193.79 -54.8058 GPRESSURE: 41631500 -266.419 10.8994 -419.361 -64.7971 -361.023 273.059 -150.107 119.222 46.3346 PRESSAVG: 41631500 -33.8023 -3.59678 18.0494 -3.59678 31.9615 -38.0309 18.0494 -38.0309 36.879 GPRESSAVG: 41631500 -33.9576 -2.4779 17.0335 -2.92537 31.0735 -38.6638 20.6863 -40.375 34.5523 TIMING: 41631500 CPU: 4194.39, 0.00912269/step Wall: 4194.39, 0.00912269/step, 21.2065 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41631500 1907.7147 10295.4058 6934.8447 71.8669 -67937.1812 -694.3148 0.0000 0.0000 22008.0398 -27413.6240 311.0067 -49421.6639 -27240.0900 309.2014 -179.3992 -193.7024 311245.8711 11.6794 10.5561 PRESSURE: 41632000 81.6666 -93.1982 -318.168 -93.1982 -278.087 -282.24 -318.168 -282.24 74.5116 GPRESSURE: 41632000 151.847 -190.468 -210.848 120.441 -234.164 -261.367 -281.149 -277.037 24.039 PRESSAVG: 41632000 62.9339 -12.4569 2.20128 -12.4569 -47.6208 54.4448 2.20128 54.4448 -53.4281 GPRESSAVG: 41632000 62.2532 -10.7481 0.659926 -15.0681 -47.2226 54.2868 1.19341 53.6215 -52.2138 TIMING: 41632000 CPU: 4198.91, 0.00905069/step Wall: 4198.91, 0.00905069/step, 21.0378 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41632000 1850.4955 10303.2696 6943.3248 87.3933 -67885.5575 -627.7609 0.0000 0.0000 21885.5106 -27443.3246 309.2752 -49328.8352 -27274.6951 309.4526 -40.6362 -19.4259 310414.6480 -12.7050 -12.3944 PRESSURE: 41632500 -412.279 -30.524 171.818 -30.524 13.9232 25.627 171.818 25.627 187.234 GPRESSURE: 41632500 -249.474 235.996 141.031 1.84702 43.4088 -107.937 -55.3875 116.735 98.6354 PRESSAVG: 41632500 -61.7333 -7.10869 -28.5981 -7.10869 24.0348 106.736 -28.5981 106.736 5.43434 GPRESSAVG: 41632500 -60.6768 -5.78462 -29.1383 -4.79698 26.7692 106.414 -28.5321 107.341 3.67267 TIMING: 41632500 CPU: 4203.47, 0.00912075/step Wall: 4203.47, 0.00912075/step, 21.1994 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41632500 1793.8901 10317.4074 6936.7419 84.3422 -67783.0494 -625.2564 0.0000 0.0000 22064.1614 -27211.7627 311.7998 -49275.9240 -27045.4448 309.2092 -70.3738 -35.8100 311303.3204 -10.7547 -10.0783 LDB: ============= START OF LOAD BALANCING ============== 4205.42 LDB: ============== END OF LOAD BALANCING =============== 4205.42 LDB: =============== DONE WITH MIGRATION ================ 4205.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4205.79 LDB: Largest compute 2505 load 0.036708 is 12.2% of average load 0.301841 LDB: Average compute 0.011331 is 3.8% of average load 0.301841 LDB: TIME 4205.79 LOAD: AVG 0.301841 MAX 0.320282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4205.79 LOAD: AVG 0.301841 MAX 0.320282 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4205.79 LOAD: AVG 0.301841 MAX 0.31972 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4205.8 LDB: =============== DONE WITH MIGRATION ================ 4205.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41633000 -27.7905 -33.9556 27.3251 -33.9556 102.409 -1.24647 27.3251 -1.24647 -218.56 GPRESSURE: 41633000 54.0862 229.229 17.7131 -348.587 7.93016 70.0521 138.572 84.2881 -200.068 PRESSAVG: 41633000 -12.6465 2.4852 48.0439 2.4852 -43.7952 -27.9877 48.0439 -27.9877 10.4211 GPRESSAVG: 41633000 -13.3315 5.99605 47.4956 1.36591 -42.4448 -24.3413 47.3013 -28.2417 12.2222 TIMING: 41633000 CPU: 4208.02, 0.00910177/step Wall: 4208.02, 0.00910177/step, 21.154 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41633000 1931.5269 10266.4149 6968.8824 84.9017 -67578.0059 -746.6337 0.0000 0.0000 22005.7278 -27067.1859 310.9741 -49072.9138 -26902.3448 310.7378 -47.9806 -46.0172 310836.2029 -15.3402 -14.5180 PRESSURE: 41633500 303.322 -287.181 -77.0745 -287.181 -151.582 -526.69 -77.0745 -526.69 -157.89 GPRESSURE: 41633500 265.754 -234.848 -7.20922 -148.671 -102.053 -598.466 -80.1656 -308.154 -111.915 PRESSAVG: 41633500 -51.8142 73.0283 2.50097 73.0283 26.2252 -54.4864 2.50097 -54.4864 -2.47941 GPRESSAVG: 41633500 -52.3832 72.8485 1.76791 70.8386 26.336 -56.1658 1.66881 -55.1919 -2.41883 TIMING: 41633500 CPU: 4212.53, 0.00902197/step Wall: 4212.53, 0.00902197/step, 20.9673 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41633500 1875.9189 10497.7654 6965.6069 76.2848 -67423.1130 -791.1133 0.0000 0.0000 22022.6255 -26776.0249 311.2128 -48798.6504 -26602.9465 311.7738 -2.0500 17.2619 313251.0805 -9.3561 -9.4887 PRESSURE: 41634000 -432.584 161.158 -515.021 161.158 -70.799 302.054 -515.021 302.054 -236.394 GPRESSURE: 41634000 -354.409 129.155 -514.323 59.9804 25.0932 114.889 -482.47 243.765 -342.101 PRESSAVG: 41634000 -1.62864 45.8199 -32.1379 45.8199 -36.2287 47.3082 -32.1379 47.3082 -7.9816 GPRESSAVG: 41634000 -1.68755 43.2247 -31.6492 47.781 -36.9555 46.8983 -34.1841 47.994 -8.40295 TIMING: 41634000 CPU: 4217.04, 0.00901972/step Wall: 4217.04, 0.00901972/step, 20.9608 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41634000 1869.7811 10351.6856 6980.4692 87.1266 -67582.6226 -747.0028 0.0000 0.0000 21968.6927 -27071.8702 310.4507 -49040.5629 -26903.9142 311.6429 -246.5924 -223.8055 311251.3823 -15.2796 -15.6820 LDB: ============= START OF LOAD BALANCING ============== 4219.9 LDB: ============== END OF LOAD BALANCING =============== 4219.9 LDB: =============== DONE WITH MIGRATION ================ 4219.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4220.26 LDB: Largest compute 2529 load 0.038525 is 12.7% of average load 0.302298 LDB: Average compute 0.011350 is 3.8% of average load 0.302298 LDB: TIME 4220.26 LOAD: AVG 0.302298 MAX 0.339723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4220.27 LOAD: AVG 0.302298 MAX 0.339723 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4220.27 LOAD: AVG 0.302298 MAX 0.32036 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4220.27 LDB: =============== DONE WITH MIGRATION ================ 4220.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41634500 -262.408 -109.016 118.059 -109.016 -414.44 -282.13 118.059 -282.13 -417.006 GPRESSURE: 41634500 -249.892 145.384 147.878 -87.2093 -491.739 -133.165 161.518 -132.75 -318.181 PRESSAVG: 41634500 47.6712 19.0752 -43.853 19.0752 -86.7915 -34.4648 -43.853 -34.4648 28.0106 GPRESSAVG: 41634500 45.5295 18.6328 -43.4263 16.2243 -84.6011 -33.774 -44.738 -34.3474 27.0058 TIMING: 41634500 CPU: 4221.6, 0.00912376/step Wall: 4221.6, 0.00912376/step, 21.2013 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41634500 1856.7058 10413.8791 6990.4984 80.5465 -67602.2404 -707.4696 0.0000 0.0000 22026.8606 -26941.2196 311.2727 -48968.0802 -26769.6105 310.7160 -364.6180 -353.2706 311430.1568 -3.7032 -4.0219 WRITING COORDINATES TO DCD FILE AT STEP 41635000 WRITING COORDINATES TO RESTART FILE AT STEP 41635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41635000 608.578 -116.246 -25.2623 -116.246 956.317 -103.848 -25.2623 -103.848 694.567 GPRESSURE: 41635000 667.393 -134.79 125.067 -207.999 806.588 -214.994 -82.5535 -87.9059 830.182 PRESSAVG: 41635000 -29.0409 -51.9132 -66.2371 -51.9132 1.84932 16.2095 -66.2371 16.2095 10.0777 GPRESSAVG: 41635000 -30.0232 -53.1436 -67.3527 -53.1077 1.45279 18.7937 -68.4585 17.4099 11.5702 TIMING: 41635000 CPU: 4226.16, 0.00911615/step Wall: 4226.16, 0.00911615/step, 21.1824 hours remaining, 3665.804688 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: 41635000 1876.0308 10358.6787 6970.9911 88.2610 -67842.7892 -344.0515 0.0000 0.0000 21908.2600 -26984.6191 309.5967 -48892.8791 -26807.6429 311.3529 753.1540 768.0544 310371.2619 -5.7046 -5.6667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41635000 PRESSURE: 41635500 -100.53 -308.562 -29.4246 -308.562 302.213 233.611 -29.4246 233.611 455.791 GPRESSURE: 41635500 15.8939 -506.55 126.204 -9.23985 243.394 236.183 60.5507 424.074 459.271 PRESSAVG: 41635500 -17.235 24.8267 -2.0134 24.8267 30.2901 54.1695 -2.0134 54.1695 5.7484 GPRESSAVG: 41635500 -16.0652 24.5847 -1.73713 27.3652 31.3942 53.1307 -1.02978 52.9273 5.22042 TIMING: 41635500 CPU: 4230.76, 0.00919621/step Wall: 4230.76, 0.00919621/step, 21.3671 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41635500 1893.0181 10249.4059 6930.0564 93.6450 -67902.9053 -578.5207 0.0000 0.0000 21966.8621 -27348.4386 310.4248 -49315.3007 -27177.1013 309.9387 219.1579 239.5197 309948.7452 6.2678 6.8498 LDB: ============= START OF LOAD BALANCING ============== 4234.52 LDB: ============== END OF LOAD BALANCING =============== 4234.52 LDB: =============== DONE WITH MIGRATION ================ 4234.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4234.89 LDB: Largest compute 2605 load 0.036991 is 12.3% of average load 0.301707 LDB: Average compute 0.011330 is 3.8% of average load 0.301707 LDB: TIME 4234.89 LOAD: AVG 0.301707 MAX 0.3246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4234.89 LOAD: AVG 0.301707 MAX 0.3246 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4234.89 LOAD: AVG 0.301707 MAX 0.31954 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4234.9 LDB: =============== DONE WITH MIGRATION ================ 4234.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41636000 -39.8914 220.279 81.1023 220.279 37.404 -318.588 81.1023 -318.588 -286.286 GPRESSURE: 41636000 -59.8335 153.654 -5.13746 325.724 139.16 -229.716 212.569 -344.921 -301.036 PRESSAVG: 41636000 24.6618 17.2861 -6.61835 17.2861 -5.92637 8.79263 -6.61835 8.79263 6.09439 GPRESSAVG: 41636000 25.2666 16.0708 -7.9135 15.3075 -7.28055 8.45478 -6.6354 9.31535 7.14232 TIMING: 41636000 CPU: 4235.31, 0.00910422/step Wall: 4235.31, 0.00910422/step, 21.1521 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41636000 1894.1806 10246.6175 6927.9763 81.1857 -68023.0787 -473.6902 0.0000 0.0000 21824.8901 -27521.9187 308.4185 -49346.8088 -27357.5487 308.4155 -96.2579 -73.9031 311070.9259 8.2766 8.3761 PRESSURE: 41636500 421.273 35.8337 35.462 35.8337 -130.274 -261.823 35.462 -261.823 222.531 GPRESSURE: 41636500 286.487 114.091 43.4444 -8.6613 124.872 -353.993 132.611 -306.593 100.181 PRESSAVG: 41636500 -25.1506 77.7912 -13.5411 77.7912 39.3308 20.5398 -13.5411 20.5398 16.5132 GPRESSAVG: 41636500 -25.6605 80.9654 -12.407 79.0806 40.8678 21.7179 -11.712 19.93 17.6321 TIMING: 41636500 CPU: 4239.9, 0.00917836/step Wall: 4239.9, 0.00917836/step, 21.3231 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41636500 1869.0876 10408.1387 6952.6768 78.0805 -67676.7296 -710.5473 0.0000 0.0000 21822.0754 -27257.2179 308.3788 -49079.2933 -27082.8468 309.1920 171.1764 170.5132 311428.9750 10.2312 10.9465 PRESSURE: 41637000 -385.05 -136.136 83.4483 -136.136 -252.696 22.8046 83.4483 22.8046 -175.87 GPRESSURE: 41637000 -354.994 -2.61406 -46.8892 -129.829 -247.278 187.188 -117.367 80.3354 -163.294 PRESSAVG: 41637000 0.0595197 48.2244 -63.5536 48.2244 26.9305 61.3093 -63.5536 61.3093 4.34426 GPRESSAVG: 41637000 -0.308893 47.3602 -63.6495 47.3026 26.5872 61.3893 -63.1723 64.2127 2.78183 TIMING: 41637000 CPU: 4244.48, 0.00914647/step Wall: 4244.48, 0.00914647/step, 21.2478 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41637000 1865.9949 10291.4488 6904.4055 78.7928 -68066.5427 -476.3931 0.0000 0.0000 21838.9426 -27563.3513 308.6171 -49402.2938 -27390.2821 309.2502 -271.2054 -255.1885 311940.6453 10.4447 9.6867 LDB: ============= START OF LOAD BALANCING ============== 4249.17 LDB: ============== END OF LOAD BALANCING =============== 4249.17 LDB: =============== DONE WITH MIGRATION ================ 4249.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4249.53 LDB: Largest compute 2529 load 0.037292 is 12.4% of average load 0.301248 LDB: Average compute 0.011305 is 3.8% of average load 0.301248 LDB: TIME 4249.53 LOAD: AVG 0.301248 MAX 0.326433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4249.54 LOAD: AVG 0.301248 MAX 0.326433 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4249.54 LOAD: AVG 0.301248 MAX 0.31923 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4249.54 LDB: =============== DONE WITH MIGRATION ================ 4249.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41637500 541.14 -19.7323 -224.29 -19.7323 297.319 -239.506 -224.29 -239.506 -215.5 GPRESSURE: 41637500 390.768 -36.2513 -340.735 66.1876 359.504 -210.205 -144.396 -286.623 -104.757 PRESSAVG: 41637500 -69.2095 34.3373 -17.459 34.3373 4.96537 -2.80802 -17.459 -2.80802 15.3703 GPRESSAVG: 41637500 -66.5972 34.4995 -17.6809 34.3967 6.79754 -3.87704 -18.6972 -2.52064 14.9808 TIMING: 41637500 CPU: 4249.04, 0.00912336/step Wall: 4249.04, 0.00912336/step, 21.1928 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41637500 1841.4596 10264.8354 6918.6421 67.2064 -68113.4516 -477.2285 0.0000 0.0000 22045.0153 -27453.5214 311.5292 -49498.5367 -27270.7000 308.8343 207.6528 215.1719 311647.4072 -16.2913 -14.9396 PRESSURE: 41638000 317.134 144.045 112.799 144.045 358.793 108.335 112.799 108.335 -55.487 GPRESSURE: 41638000 203.344 124.724 102.641 -6.66404 286.207 180.327 85.9004 51.658 153.378 PRESSAVG: 41638000 -14.8025 95.0385 -26.3201 95.0385 37.9904 37.2005 -26.3201 37.2005 -25.2414 GPRESSAVG: 41638000 -15.9984 94.6932 -23.1264 96.2628 38.0018 37.4941 -26.4482 36.4793 -24.6028 TIMING: 41638000 CPU: 4253.58, 0.00907699/step Wall: 4253.58, 0.00907699/step, 21.0838 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41638000 1894.6900 10323.9076 6886.3390 70.3570 -67833.4009 -548.3440 0.0000 0.0000 21906.7749 -27299.6765 309.5757 -49206.4514 -27128.7654 309.6302 206.8134 214.3099 312007.2610 -0.6845 -0.8665 PRESSURE: 41638500 -212.033 231.853 326.174 231.853 472.533 286.923 326.174 286.923 -157.716 GPRESSURE: 41638500 -102.684 322.255 368.414 64.7129 322.019 321.874 288.904 355.339 -84.3114 PRESSAVG: 41638500 -15.8067 47.369 -54.4559 47.369 6.02625 -34.1449 -54.4559 -34.1449 19.4757 GPRESSAVG: 41638500 -15.1702 45.8201 -53.9789 47.5982 6.6121 -33.4772 -56.6667 -32.9893 19.4002 TIMING: 41638500 CPU: 4258.08, 0.00900035/step Wall: 4258.08, 0.00900035/step, 20.9046 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41638500 1814.2651 10405.0391 6891.5844 86.8872 -67915.1223 -626.8436 0.0000 0.0000 22144.1263 -27200.0638 312.9298 -49344.1901 -27016.2065 310.2402 34.2615 45.0077 310580.8138 3.2317 3.6140 LDB: ============= START OF LOAD BALANCING ============== 4263.65 LDB: ============== END OF LOAD BALANCING =============== 4263.65 LDB: =============== DONE WITH MIGRATION ================ 4263.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4264.02 LDB: Largest compute 2485 load 0.039871 is 13.2% of average load 0.301645 LDB: Average compute 0.011332 is 3.8% of average load 0.301645 LDB: TIME 4264.02 LOAD: AVG 0.301645 MAX 0.32556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3665.8 MB LDB: TIME 4264.03 LOAD: AVG 0.301645 MAX 0.32556 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: TIME 4264.03 LOAD: AVG 0.301645 MAX 0.319688 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3665.8 MB LDB: ============== END OF LOAD BALANCING =============== 4264.03 LDB: =============== DONE WITH MIGRATION ================ 4264.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 41639000 267.319 285.042 -309.489 285.042 -248.417 -96.0756 -309.489 -96.0756 452.211 GPRESSURE: 41639000 234.814 334.794 -344.665 178.319 -148.24 92.3136 -33.7393 6.38082 418.176 PRESSAVG: 41639000 -17.5821 -18.6569 16.1756 -18.6569 -26.1154 1.06134 16.1756 1.06134 7.07318 GPRESSAVG: 41639000 -18.6873 -16.1843 16.6149 -17.4778 -25.7689 3.11796 16.9972 0.279367 7.54085 TIMING: 41639000 CPU: 4262.63, 0.00909919/step Wall: 4262.63, 0.00909919/step, 21.1329 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41639000 1882.5822 10388.7325 6942.0209 84.2773 -67775.2827 -585.1693 0.0000 0.0000 22089.7099 -26973.1293 312.1608 -49062.8391 -26812.2794 311.3703 157.0376 168.2502 311002.0017 -12.2081 -12.3051 PRESSURE: 41639500 483.822 -108.483 233.805 -108.483 294.426 -344.314 233.805 -344.314 336.514 GPRESSURE: 41639500 419.671 -116.082 114.358 -200.541 347.75 -261.137 271.527 -391.415 375.565 PRESSAVG: 41639500 -42.4447 -47.0108 20.9121 -47.0108 0.669237 -20.9738 20.9121 -20.9738 -1.85972 GPRESSAVG: 41639500 -42.7864 -47.8312 19.3052 -47.7243 -0.0273796 -21.1531 22.4899 -21.4467 -1.14469 TIMING: 41639500 CPU: 4267.16, 0.009066/step Wall: 4267.16, 0.009066/step, 21.0545 hours remaining, 3665.804688 MB of memory in use. ENERGY: 41639500 1848.0512 10318.4504 6917.3353 73.8418 -67938.9240 -477.2553 0.0000 0.0000 21839.9493 -27418.5513 308.6314 -49258.5007 -27248.7726 310.4856 371.5873 380.9955 310998.1508 -14.5451 -14.6528 WRITING COORDINATES TO DCD FILE AT STEP 41640000 WRITING COORDINATES TO RESTART FILE AT STEP 41640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41640000 777.526 179.89 -153.113 179.89 -271.608 -380.936 -153.113 -380.936 320.854 GPRESSURE: 41640000 680.069 289.13 -190.833 181.787 -72.9468 -360.299 72.6306 -343.419 332.841 PRESSAVG: 41640000 -3.95542 -11.6114 15.8536 -11.6114 -24.6082 9.36562 15.8536 9.36562 19.6678 GPRESSAVG: 41640000 -4.27043 -9.26532 17.5178 -11.0997 -24.9668 10.0575 16.0678 8.13185 19.693 TIMING: 41640000 CPU: 4271.95, 0.00957306/step Wall: 4271.95, 0.00957306/step, 22.2308 hours remaining, 3671.804688 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: 41640000 1844.6575 10244.9136 6912.0710 88.5177 -67788.1233 -551.5573 0.0000 0.0000 21913.4549 -27336.0658 309.6701 -49249.5207 -27173.4865 309.5319 275.5911 313.3211 311888.5341 -2.9653 -3.1814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41640000 PRESSURE: 41640500 -396.462 134.554 359.038 134.554 -329.992 -46.3486 359.038 -46.3486 -579.296 GPRESSURE: 41640500 -340.145 162.06 232.099 150.238 -309.489 -107.769 395.872 46.9127 -553.582 PRESSAVG: 41640500 -68.2704 54.5677 39.013 54.5677 54.6439 -95.6353 39.013 -95.6353 2.45244 GPRESSAVG: 41640500 -67.2565 55.4662 39.2725 52.6033 53.8074 -95.6131 37.2993 -95.7355 2.07406 TIMING: 41640500 CPU: 4276.48, 0.0090602/step Wall: 4276.48, 0.0090602/step, 21.0385 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41640500 1913.1745 10269.9014 6904.7251 97.7004 -67727.9181 -713.2767 0.0000 0.0000 21785.0078 -27470.6856 307.8549 -49255.6934 -27309.4637 308.7801 -435.2503 -401.0718 311643.4221 -3.7247 -3.7917 LDB: ============= START OF LOAD BALANCING ============== 4278.42 LDB: ============== END OF LOAD BALANCING =============== 4278.42 LDB: =============== DONE WITH MIGRATION ================ 4278.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4278.78 LDB: Largest compute 2484 load 0.038821 is 12.9% of average load 0.301943 LDB: Average compute 0.011356 is 3.8% of average load 0.301943 LDB: TIME 4278.79 LOAD: AVG 0.301943 MAX 0.324211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4278.79 LOAD: AVG 0.301943 MAX 0.324211 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4278.79 LOAD: AVG 0.301943 MAX 0.31896 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4278.79 LDB: =============== DONE WITH MIGRATION ================ 4278.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 41641000 304.922 304.28 100.719 304.28 -25.6914 168.888 100.719 168.888 382.623 GPRESSURE: 41641000 207.239 341.828 232.603 116.218 46.0919 28.6478 213.092 295.185 429.22 PRESSAVG: 41641000 -88.9835 27.3456 18.9168 27.3456 48.6186 -0.460769 18.9168 -0.460769 21.9288 GPRESSAVG: 41641000 -90.0375 26.5591 21.8012 26.0021 48.2712 -1.46742 19.3969 0.515071 22.4179 TIMING: 41641000 CPU: 4281.02, 0.00909087/step Wall: 4281.02, 0.00909087/step, 21.1085 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41641000 1877.1332 10302.3900 6970.1865 86.5939 -68274.6574 -464.6800 0.0000 0.0000 21935.6337 -27567.4001 309.9835 -49503.0338 -27397.5892 309.1108 220.6179 227.5169 310279.4064 -6.1454 -6.4495 PRESSURE: 41641500 321.453 173.854 216.457 173.854 -314.599 -292.707 216.457 -292.707 -32.6048 GPRESSURE: 41641500 269.552 67.3421 429.538 -26.661 -270.334 -292.997 109.185 -272.391 22.7628 PRESSAVG: 41641500 -40.4401 33.6131 -5.21131 33.6131 5.64261 -36.9174 -5.21131 -36.9174 -7.94192 GPRESSAVG: 41641500 -40.3421 31.4481 -4.93725 34.82 4.54415 -35.3581 -7.5098 -38.1016 -7.22079 TIMING: 41641500 CPU: 4285.58, 0.00911536/step Wall: 4285.58, 0.00911536/step, 21.1641 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41641500 1839.3737 10330.3864 6869.4784 86.6227 -67927.8361 -561.9571 0.0000 0.0000 21768.0074 -27595.9246 307.6147 -49363.9320 -27424.6629 309.1605 -8.5837 7.3270 311144.4551 -14.2465 -14.3396 PRESSURE: 41642000 36.3958 331.02 41.2904 331.02 283.942 170.025 41.2904 170.025 695.516 GPRESSURE: 41642000 106.038 188.623 107.136 219.555 355.608 159.707 -51.7153 217.942 611.645 PRESSAVG: 41642000 -88.8832 15.9658 44.2885 15.9658 53.0111 32.5186 44.2885 32.5186 10.7638 GPRESSAVG: 41642000 -87.0539 15.6941 44.5767 14.3248 53.5062 33.1438 44.1 31.2186 11.6558 TIMING: 41642000 CPU: 4290.09, 0.00903043/step Wall: 4290.09, 0.00903043/step, 20.9656 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41642000 1931.6636 10286.1147 6922.8124 86.8139 -68004.4587 -507.4669 0.0000 0.0000 21748.4427 -27536.0783 307.3382 -49284.5210 -27356.9256 309.5495 338.6180 357.7638 311047.2212 -8.3695 -7.2973 LDB: ============= START OF LOAD BALANCING ============== 4292.95 LDB: ============== END OF LOAD BALANCING =============== 4292.95 LDB: =============== DONE WITH MIGRATION ================ 4292.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4293.31 LDB: Largest compute 143 load 0.036577 is 12.1% of average load 0.301625 LDB: Average compute 0.011352 is 3.8% of average load 0.301625 LDB: TIME 4293.32 LOAD: AVG 0.301625 MAX 0.330687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4293.32 LOAD: AVG 0.301625 MAX 0.330687 PROXIES: TOTAL 1116 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4293.32 LOAD: AVG 0.301625 MAX 0.319208 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4293.32 LDB: =============== DONE WITH MIGRATION ================ 4293.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41642500 -107.742 -4.9783 -457.789 -4.9783 150.981 -529.684 -457.789 -529.684 -227.476 GPRESSURE: 41642500 -124.523 110.958 -471.566 64.7146 188.749 -557.49 -244.515 -447.245 -278.13 PRESSAVG: 41642500 -60.6237 88.993 23.5456 88.993 17.9589 -24.0527 23.5456 -24.0527 3.9688 GPRESSAVG: 41642500 -58.7269 88.7058 23.512 88.6269 17.0356 -22.9249 24.1133 -24.0963 7.43356 TIMING: 41642500 CPU: 4294.65, 0.00911972/step Wall: 4294.65, 0.00911972/step, 21.1717 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41642500 1892.8970 10474.4222 6909.3946 85.3182 -67698.9204 -683.3397 0.0000 0.0000 21841.7242 -27178.5039 308.6564 -49020.2281 -27002.1406 310.1789 -61.4124 -71.3010 311112.8708 -12.8987 -11.4192 PRESSURE: 41643000 -39.6972 -54.4916 -33.7307 -54.4916 -671.361 532.064 -33.7307 532.064 -416.947 GPRESSURE: 41643000 11.3873 -53.4578 -133.309 -135.425 -626.611 726.321 -119.004 280.469 -416.152 PRESSAVG: 41643000 -23.0901 38.0097 12.5832 38.0097 56.3907 23.7795 12.5832 23.7795 -5.52561 GPRESSAVG: 41643000 -22.2189 38.583 12.5953 36.7975 56.0444 21.7153 14.388 23.377 -7.12893 TIMING: 41643000 CPU: 4299.16, 0.00902185/step Wall: 4299.16, 0.00902186/step, 20.9432 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41643000 1808.9671 10283.0769 6915.0503 87.4899 -67762.7884 -799.7246 0.0000 0.0000 21894.3347 -27573.5941 309.3999 -49467.9288 -27397.8932 310.1916 -376.0015 -343.7920 310972.3330 9.2583 8.8988 PRESSURE: 41643500 352.871 -192.841 -341.92 -192.841 67.9396 -106.948 -341.92 -106.948 192.168 GPRESSURE: 41643500 448.68 -376.807 -361.137 -126.142 89.4953 -6.68401 -347.035 -183.196 120.839 PRESSAVG: 41643500 -21.4546 -17.9149 -7.40939 -17.9149 -29.3949 23.7838 -7.40939 23.7838 6.80404 GPRESSAVG: 41643500 -23.3399 -21.0047 -7.50552 -19.5908 -28.5923 25.4896 -6.72581 22.7064 6.66333 TIMING: 41643500 CPU: 4303.7, 0.00907038/step Wall: 4303.7, 0.00907038/step, 21.0546 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41643500 1763.3781 10236.7363 6898.6630 93.5632 -67848.9877 -599.1861 0.0000 0.0000 21785.1314 -27670.7018 307.8567 -49455.8332 -27492.9391 308.9914 204.3261 219.6711 311471.5397 -14.6818 -15.0896 LDB: ============= START OF LOAD BALANCING ============== 4307.46 LDB: ============== END OF LOAD BALANCING =============== 4307.46 LDB: =============== DONE WITH MIGRATION ================ 4307.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4307.82 LDB: Largest compute 2598 load 0.037436 is 12.4% of average load 0.302068 LDB: Average compute 0.011356 is 3.8% of average load 0.302068 LDB: TIME 4307.83 LOAD: AVG 0.302068 MAX 0.331088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4307.83 LOAD: AVG 0.302068 MAX 0.331088 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4307.83 LOAD: AVG 0.302068 MAX 0.318694 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4307.83 LDB: =============== DONE WITH MIGRATION ================ 4307.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 41644000 -378.776 56.4017 86.3088 56.4017 -173.988 169.311 86.3088 169.311 -300.238 GPRESSURE: 41644000 -376.919 15.7521 6.14491 -31.1516 -171.201 128.316 64.668 108.373 -235.502 PRESSAVG: 41644000 57.7812 49.4916 68.5138 49.4916 -17.0663 -52.3818 68.5138 -52.3818 -9.90703 GPRESSAVG: 41644000 58.4626 50.4073 68.2263 48.4653 -17.6143 -52.3148 67.5706 -53.722 -8.67073 TIMING: 41644000 CPU: 4308.25, 0.00910751/step Wall: 4308.25, 0.00910751/step, 21.1395 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41644000 1870.4990 10279.2686 6886.7714 93.8332 -67757.8581 -795.5053 0.0000 0.0000 21950.6638 -27472.3274 310.1959 -49422.9912 -27299.4592 307.6987 -284.3342 -261.2073 310688.9247 10.2693 10.7259 PRESSURE: 41644500 101.669 -74.9049 51.034 -74.9049 -174.835 -16.1639 51.034 -16.1639 -91.8344 GPRESSURE: 41644500 -71.9245 -103.029 56.9973 36.0913 88.1955 -94.0654 -28.0542 -78.3954 -129.544 PRESSAVG: 41644500 45.1853 66.2909 44.0954 66.2909 -20.3647 -48.3945 44.0954 -48.3945 16.393 GPRESSAVG: 41644500 44.682 66.1402 44.1584 63.6057 -18.5865 -47.737 45.6055 -49.805 15.4302 TIMING: 41644500 CPU: 4312.8, 0.00908787/step Wall: 4312.8, 0.00908787/step, 21.0927 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41644500 1862.7423 10278.8723 6926.6430 93.5390 -67747.1858 -697.9187 0.0000 0.0000 21916.1991 -27367.1089 309.7089 -49283.3080 -27198.4260 309.4905 -55.0000 -37.7576 311011.6999 13.7379 13.8419 WRITING COORDINATES TO DCD FILE AT STEP 41645000 WRITING COORDINATES TO RESTART FILE AT STEP 41645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41645000 320.698 9.65848 147.675 9.65848 15.3759 -11.2915 147.675 -11.2915 810.037 GPRESSURE: 41645000 367.053 33.04 -10.155 117.748 -10.3017 21.2294 73.0303 42.6099 845.295 PRESSAVG: 41645000 -22.3916 40.7826 -8.10559 40.7826 -1.50186 -29.3464 -8.10559 -29.3464 -9.87667 GPRESSAVG: 41645000 -20.8034 41.3849 -6.59209 43.2928 -2.61996 -29.9725 -9.87971 -27.6256 -11.374 TIMING: 41645000 CPU: 4317.42, 0.00923841/step Wall: 4317.42, 0.00923841/step, 21.4408 hours remaining, 3671.804688 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: 41645000 1838.7753 10252.9769 6936.1981 78.9533 -67295.3563 -822.8888 0.0000 0.0000 21824.7031 -27186.6382 308.4159 -49011.3413 -27011.0043 310.0057 382.0368 400.6822 311649.5403 -11.2567 -11.5991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41645000 LDB: ============= START OF LOAD BALANCING ============== 4322.08 LDB: ============== END OF LOAD BALANCING =============== 4322.08 LDB: =============== DONE WITH MIGRATION ================ 4322.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4322.45 LDB: Largest compute 2600 load 0.036637 is 12.1% of average load 0.302851 LDB: Average compute 0.011348 is 3.7% of average load 0.302851 LDB: TIME 4322.45 LOAD: AVG 0.302851 MAX 0.331695 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4322.46 LOAD: AVG 0.302851 MAX 0.331695 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4322.46 LOAD: AVG 0.302851 MAX 0.320255 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4322.46 LDB: =============== DONE WITH MIGRATION ================ 4322.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41645500 566.547 413.738 44.6587 413.738 607.178 100.447 44.6587 100.447 115.058 GPRESSURE: 41645500 742.13 303.383 -129.72 424.48 393.774 192.922 -11.9676 125.173 159.657 PRESSAVG: 41645500 4.03839 52.5775 61.3354 52.5775 -18.1777 16.0103 61.3354 16.0103 -5.08379 GPRESSAVG: 41645500 3.21739 54.4679 60.5026 52.3986 -19.2823 15.0054 63.1582 16.8228 -3.61149 TIMING: 41645500 CPU: 4321.96, 0.00909031/step Wall: 4321.96, 0.00909031/step, 21.0958 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41645500 1842.3013 10344.5144 6890.8731 80.1576 -68000.4700 -438.9385 0.0000 0.0000 21961.2252 -27320.3368 310.3452 -49281.5620 -27145.7295 310.8047 429.5945 431.8536 310483.7533 -6.4077 -6.5588 PRESSURE: 41646000 -83.2586 336.596 -491.627 336.596 573.392 -507.151 -491.627 -507.151 -380.222 GPRESSURE: 41646000 -41.9457 356.85 -535.679 276.643 578.907 -469.646 -279.8 -378.186 -351.667 PRESSAVG: 41646000 7.20009 29.3456 20.7092 29.3456 -53.1588 -14.449 20.7092 -14.449 34.5626 GPRESSAVG: 41646000 4.95031 29.4034 20.9882 29.4614 -51.0916 -15.3174 19.7507 -15.7521 35.7098 TIMING: 41646000 CPU: 4326.5, 0.00908434/step Wall: 4326.5, 0.00908434/step, 21.0807 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41646000 1899.7920 10332.6108 6920.3836 82.0803 -67929.5937 -590.2908 0.0000 0.0000 21934.1209 -27350.8969 309.9621 -49285.0178 -27185.7372 310.4177 36.6371 61.7649 309439.0706 -3.7987 -3.4771 PRESSURE: 41646500 -243.378 98.8036 61.723 98.8036 -673.236 -65.053 61.723 -65.053 -130.519 GPRESSURE: 41646500 -277.175 85.2357 -95.7782 -53.2399 -610.373 -224.259 213.894 -52.7972 -47.584 PRESSAVG: 41646500 -32.4034 52.6525 -42.6693 52.6525 3.2459 -39.1968 -42.6693 -39.1968 1.57133 GPRESSAVG: 41646500 -32.4669 54.9165 -40.7057 51.5207 4.73868 -41.108 -41.7085 -38.8735 2.0148 TIMING: 41646500 CPU: 4331.07, 0.00913968/step Wall: 4331.07, 0.00913968/step, 21.2079 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41646500 1933.8653 10433.7728 6940.4730 95.0035 -67577.6817 -879.3983 0.0000 0.0000 22046.9065 -27007.0588 311.5560 -49053.9652 -26834.6323 310.9612 -349.0442 -311.7108 310430.2231 -9.1954 -8.5711 LDB: ============= START OF LOAD BALANCING ============== 4336.67 LDB: ============== END OF LOAD BALANCING =============== 4336.67 LDB: =============== DONE WITH MIGRATION ================ 4336.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4337.04 LDB: Largest compute 2485 load 0.038927 is 12.9% of average load 0.300922 LDB: Average compute 0.011321 is 3.8% of average load 0.300922 LDB: TIME 4337.04 LOAD: AVG 0.300922 MAX 0.33125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4337.04 LOAD: AVG 0.300922 MAX 0.33125 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4337.04 LOAD: AVG 0.300922 MAX 0.318322 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4337.05 LDB: =============== DONE WITH MIGRATION ================ 4337.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 41647000 -61.7503 479.574 323.514 479.574 20.7411 -69.2004 323.514 -69.2004 -79.4752 GPRESSURE: 41647000 -108.373 370.763 202.586 474.025 45.0761 26.3134 160.683 99.5668 -23.3644 PRESSAVG: 41647000 -51.4464 91.8214 12.689 91.8214 21.0046 -28.5849 12.689 -28.5849 14.0515 GPRESSAVG: 41647000 -51.9239 90.1709 13.2878 92.5377 21.3553 -26.7761 12.3641 -27.3313 15.3932 TIMING: 41647000 CPU: 4335.64, 0.00914229/step Wall: 4335.64, 0.0091423/step, 21.2127 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41647000 1905.5454 10474.0291 6981.2560 75.0738 -67798.4409 -628.3276 0.0000 0.0000 22089.2538 -26901.6103 312.1544 -48990.8641 -26739.2750 312.3926 -40.1615 -28.8869 311602.7082 -5.4635 -5.0585 PRESSURE: 41647500 642.254 318.501 -43.6175 318.501 16.3055 19.3519 -43.6175 19.3519 -103.95 GPRESSURE: 41647500 560.425 223.603 118.012 314.727 109.505 -53.6192 162.819 14.6706 -91.151 PRESSAVG: 41647500 -4.76179 109.613 -67.7868 109.613 6.09963 -5.00211 -67.7868 -5.00211 -10.0398 GPRESSAVG: 41647500 -2.89129 110.015 -66.4364 108.999 4.66822 -6.2908 -69.3617 -5.59551 -10.3616 TIMING: 41647500 CPU: 4340.14, 0.008992/step Wall: 4340.14, 0.008992/step, 20.8627 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41647500 1908.8123 10324.8329 6927.1603 81.7582 -67610.3921 -612.5981 0.0000 0.0000 21919.5169 -27060.9096 309.7558 -48980.4265 -26898.2395 311.8197 184.8699 192.9262 312389.3743 -2.9007 -2.8616 PRESSURE: 41648000 699.637 -273.197 76.0096 -273.197 268.956 199.929 76.0096 199.929 290.589 GPRESSURE: 41648000 769.522 -291.524 49.3305 -238.805 397.47 53.9943 96.28 17.01 194.143 PRESSAVG: 41648000 -11.1843 57.9357 -14.2447 57.9357 -21.3461 -17.2617 -14.2447 -17.2617 6.88705 GPRESSAVG: 41648000 -11.543 58.0786 -13.4239 60.5585 -21.9479 -15.9428 -14.3814 -16.9991 5.97281 TIMING: 41648000 CPU: 4344.65, 0.0090224/step Wall: 4344.65, 0.0090224/step, 20.932 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41648000 1888.2547 10427.0461 6900.7781 77.0981 -67843.3582 -581.7163 0.0000 0.0000 22087.9409 -27043.9566 312.1358 -49131.8974 -26878.8264 311.1330 419.7272 453.7117 311171.9851 -8.5478 -9.1727 PRESSURE: 41648500 638.206 -184.369 -288.291 -184.369 2.2117 78.0455 -288.291 78.0455 486.562 GPRESSURE: 41648500 571.683 -82.9219 -383.392 -82.946 142.382 1.65191 -277.678 162.546 441.207 PRESSAVG: 41648500 -29.5062 25.599 60.8756 25.599 -1.5245 4.81218 60.8756 4.81218 5.65159 GPRESSAVG: 41648500 -30.4331 27.3598 61.1761 25.9494 -2.15102 6.15419 60.3348 3.15004 6.70506 TIMING: 41648500 CPU: 4349.19, 0.00907854/step Wall: 4349.19, 0.00907854/step, 21.0609 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41648500 1880.7629 10277.3343 6946.6481 84.5402 -67890.2551 -583.9679 0.0000 0.0000 22101.6920 -27183.2456 312.3302 -49284.9375 -27006.8656 311.1879 375.6600 385.0908 309967.2017 -8.4597 -8.6264 LDB: ============= START OF LOAD BALANCING ============== 4351.14 LDB: ============== END OF LOAD BALANCING =============== 4351.14 LDB: =============== DONE WITH MIGRATION ================ 4351.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4351.5 LDB: Largest compute 2598 load 0.040513 is 13.4% of average load 0.303390 LDB: Average compute 0.011363 is 3.7% of average load 0.303390 LDB: TIME 4351.51 LOAD: AVG 0.30339 MAX 0.330184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4351.51 LOAD: AVG 0.30339 MAX 0.330184 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4351.51 LOAD: AVG 0.30339 MAX 0.321412 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4351.51 LDB: =============== DONE WITH MIGRATION ================ 4351.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41649000 -318.513 -121.47 -68.6138 -121.47 273.376 158.054 -68.6138 158.054 -483.167 GPRESSURE: 41649000 -242.819 -65.0135 -134.195 14.3526 165.733 31.4972 43.9412 312.07 -385.196 PRESSAVG: 41649000 2.95081 79.75 115.201 79.75 -2.16766 32.2331 115.201 32.2331 11.5525 GPRESSAVG: 41649000 0.861908 76.0556 115.3 80.3844 -0.874528 34.1239 116.551 32.7591 10.3949 TIMING: 41649000 CPU: 4353.7, 0.00902304/step Wall: 4353.7, 0.00902304/step, 20.931 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41649000 1866.6880 10366.8731 6881.6525 90.8020 -67420.4301 -841.8455 0.0000 0.0000 22050.7933 -27005.4667 311.6109 -49056.2600 -26831.0516 311.6186 -176.1015 -154.0936 312234.6432 4.1119 3.4608 PRESSURE: 41649500 -277.506 -70.7998 173.475 -70.7998 -56.1729 327.082 173.475 327.082 -181.939 GPRESSURE: 41649500 -253.449 -178.583 105.598 -75.2494 -33.035 55.6712 119.094 79.2624 -215.693 PRESSAVG: 41649500 -3.17261 -12.3393 79.1007 -12.3393 16.129 6.93557 79.1007 6.93557 -43.4427 GPRESSAVG: 41649500 -3.9781 -11.614 80.4276 -11.9826 15.6744 7.19035 78.0021 7.17537 -44.9141 TIMING: 41649500 CPU: 4358.19, 0.00897799/step Wall: 4358.19, 0.008978/step, 20.8252 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41649500 1921.2095 10431.6435 6883.0155 86.4883 -67880.8404 -639.1639 0.0000 0.0000 22033.7848 -27163.8627 311.3705 -49197.6475 -26985.9110 311.0065 -171.8727 -167.3922 312518.4138 -10.1621 -11.0726 WRITING COORDINATES TO DCD FILE AT STEP 41650000 WRITING COORDINATES TO RESTART FILE AT STEP 41650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41650000 1088.8 -67.4677 -159.075 -67.4677 801.407 8.02382 -159.075 8.02382 34.2991 GPRESSURE: 41650000 1008.66 -195.498 -212.968 92.7524 819.197 -79.9738 147.906 -82.1551 108.416 PRESSAVG: 41650000 17.6774 -3.17947 46.9355 -3.17947 3.46171 46.147 46.9355 46.147 1.95618 GPRESSAVG: 41650000 14.8299 -4.45072 48.5235 -1.82186 4.10636 46.7729 48.9991 47.2584 2.55394 TIMING: 41650000 CPU: 4362.73, 0.00907023/step Wall: 4362.73, 0.00907023/step, 21.0379 hours remaining, 3671.804688 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: 41650000 1815.9331 10190.9381 6882.6418 92.4789 -67861.4608 -441.0327 0.0000 0.0000 21940.5465 -27379.9551 310.0529 -49320.5016 -27208.3327 311.1049 641.5024 645.4238 310725.1331 7.6984 7.1634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41650000 LDB: ============= START OF LOAD BALANCING ============== 4365.59 LDB: ============== END OF LOAD BALANCING =============== 4365.59 LDB: =============== DONE WITH MIGRATION ================ 4365.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4365.96 LDB: Largest compute 2529 load 0.038593 is 12.8% of average load 0.301028 LDB: Average compute 0.011354 is 3.8% of average load 0.301028 LDB: TIME 4365.96 LOAD: AVG 0.301028 MAX 0.324207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4365.96 LOAD: AVG 0.301028 MAX 0.324207 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4365.96 LOAD: AVG 0.301028 MAX 0.319083 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4365.97 LDB: =============== DONE WITH MIGRATION ================ 4365.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41650500 339.892 333 272.712 333 -492.572 -179.622 272.712 -179.622 69.0452 GPRESSURE: 41650500 243.663 229.576 113.724 391.145 -362.483 -92.9125 170.461 -309.799 56.5818 PRESSAVG: 41650500 -24.842 24.6285 42.7159 24.6285 17.3909 12.1612 42.7159 12.1612 -0.717985 GPRESSAVG: 41650500 -25.1588 25.1361 43.165 24.4917 17.5496 10.7829 41.4276 13.3777 -1.54589 TIMING: 41650500 CPU: 4367.26, 0.00907577/step Wall: 4367.26, 0.00907576/step, 21.0495 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41650500 1866.5062 10376.0627 6938.6717 77.1463 -68104.8390 -499.3739 0.0000 0.0000 22068.3306 -27277.4954 311.8587 -49345.8260 -27104.1516 310.1417 -27.8781 -20.7460 310731.9483 -2.7231 -3.0517 PRESSURE: 41651000 -253.809 438.709 -9.77882 438.709 -306.593 -224.81 -9.77882 -224.81 -573.785 GPRESSURE: 41651000 -301.804 409.932 -93.7011 393.317 -486.574 -64.9365 -158.97 17.4149 -436.186 PRESSAVG: 41651000 2.89744 54.916 -30.6855 54.916 28.0797 -15.4482 -30.6855 -15.4482 5.53768 GPRESSAVG: 41651000 3.73386 55.4666 -30.9388 54.7506 26.2268 -16.6671 -29.268 -13.7847 5.62378 TIMING: 41651000 CPU: 4371.76, 0.00898096/step Wall: 4371.76, 0.00898096/step, 20.8284 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41651000 1906.1487 10240.1318 6868.9304 82.0739 -67848.3994 -619.9980 0.0000 0.0000 21842.3455 -27528.7671 308.6652 -49371.1126 -27360.2240 310.5127 -378.0623 -408.1880 310228.2869 12.1716 11.8615 PRESSURE: 41651500 70.6982 246.27 -486.667 246.27 688.373 -2.0872 -486.667 -2.0872 -119.408 GPRESSURE: 41651500 88.933 200.087 -453.583 113.132 667.182 -27.7921 -393.622 -82.1149 -66.5634 PRESSAVG: 41651500 62.799 3.32166 4.66138 3.32166 -16.5735 -53.8368 4.66138 -53.8368 4.89688 GPRESSAVG: 41651500 61.9894 3.52952 6.24282 4.61883 -16.2494 -52.9359 5.95349 -54.3428 6.04812 TIMING: 41651500 CPU: 4376.25, 0.00898366/step Wall: 4376.25, 0.00898366/step, 20.8333 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41651500 1900.9433 10338.3183 6917.2332 86.4579 -67959.4344 -578.6680 0.0000 0.0000 21837.2899 -27457.8597 308.5938 -49295.1496 -27283.4927 310.1636 213.2208 229.8507 309405.0363 17.0408 17.2627 LDB: ============= START OF LOAD BALANCING ============== 4380 LDB: ============== END OF LOAD BALANCING =============== 4380 LDB: =============== DONE WITH MIGRATION ================ 4380 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4380.36 LDB: Largest compute 98 load 0.038917 is 12.9% of average load 0.302313 LDB: Average compute 0.011343 is 3.8% of average load 0.302313 LDB: TIME 4380.36 LOAD: AVG 0.302313 MAX 0.32365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4380.36 LOAD: AVG 0.302313 MAX 0.32365 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4380.36 LOAD: AVG 0.302313 MAX 0.3202 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4380.37 LDB: =============== DONE WITH MIGRATION ================ 4380.37 Info: useSync: 1 useProxySync: 0 PRESSURE: 41652000 -741.15 329.772 -185.722 329.772 -341.814 202.992 -185.722 202.992 -630.659 GPRESSURE: 41652000 -701.055 221.572 -319.245 102.309 -380.381 181.489 -73.7596 371.09 -545.219 PRESSAVG: 41652000 -14.0847 39.3423 -29.1912 39.3423 -10.3264 35.1721 -29.1912 35.1721 -2.06251 GPRESSAVG: 41652000 -15.7194 39.0327 -31.2607 37.659 -11.6395 37.4442 -29.5045 35.7343 -2.02431 TIMING: 41652000 CPU: 4380.76, 0.0090245/step Wall: 4380.76, 0.0090245/step, 20.9268 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41652000 1931.2191 10320.2442 6869.1745 83.1193 -67515.5083 -991.0465 0.0000 0.0000 22097.3587 -27205.4390 312.2689 -49302.7977 -27035.8543 311.4074 -571.2076 -542.2183 310501.5703 -8.8246 -9.7944 PRESSURE: 41652500 179.682 205.751 158.536 205.751 47.8943 -148.564 158.536 -148.564 -355.268 GPRESSURE: 41652500 175.001 133.61 23.9006 171.38 28.4936 -80.9178 123.618 -196.859 -282.209 PRESSAVG: 41652500 -0.886234 41.4698 11.2442 41.4698 2.27314 -22.4407 11.2442 -22.4407 9.66996 GPRESSAVG: 41652500 -2.45696 40.0431 10.9863 43.2874 4.63873 -21.976 11.2056 -22.8412 10.6059 TIMING: 41652500 CPU: 4385.26, 0.00899461/step Wall: 4385.26, 0.00899461/step, 20.8562 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41652500 1834.6302 10296.8604 6875.8450 72.7452 -67672.2338 -743.0163 0.0000 0.0000 21900.9240 -27434.2452 309.4930 -49335.1693 -27258.4974 309.7516 -42.5639 -26.2380 311262.6372 3.6856 4.2625 PRESSURE: 41653000 -33.5041 23.7732 404.499 23.7732 -226.534 -55.1982 404.499 -55.1982 -429.73 GPRESSURE: 41653000 -150.577 69.6915 256.529 -5.64943 -209.96 -200.373 232.371 8.78695 -270.722 PRESSAVG: 41653000 5.78395 28.2345 -46.0163 28.2345 -2.74972 -29.3275 -46.0163 -29.3275 -29.3739 GPRESSAVG: 41653000 5.74679 27.7324 -46.5417 30.0915 -2.84358 -29.5955 -44.7553 -27.9319 -30.8069 TIMING: 41653000 CPU: 4389.76, 0.00899726/step Wall: 4389.76, 0.00899726/step, 20.8611 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41653000 1827.2709 10297.2912 6852.4662 87.1563 -67441.5888 -919.4107 0.0000 0.0000 21939.2320 -27357.5829 310.0344 -49296.8149 -27186.8439 309.8005 -229.9227 -210.4197 311625.5250 -8.7799 -9.3012 LDB: ============= START OF LOAD BALANCING ============== 4394.4 LDB: ============== END OF LOAD BALANCING =============== 4394.4 LDB: =============== DONE WITH MIGRATION ================ 4394.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4394.77 LDB: Largest compute 98 load 0.042720 is 14.1% of average load 0.303709 LDB: Average compute 0.011357 is 3.7% of average load 0.303709 LDB: TIME 4394.77 LOAD: AVG 0.303709 MAX 0.330142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4394.78 LOAD: AVG 0.303709 MAX 0.330142 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4394.78 LOAD: AVG 0.303709 MAX 0.321087 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4394.78 LDB: =============== DONE WITH MIGRATION ================ 4394.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 41653500 482.885 -211.024 15.6511 -211.024 -183.334 367.246 15.6511 367.246 -195.95 GPRESSURE: 41653500 540.657 -258.481 -38.1004 -272.479 -194.607 318.07 47.6693 367.015 -191.025 PRESSAVG: 41653500 37.1156 38.3498 14.2181 38.3498 -49.9021 48.0493 14.2181 48.0493 5.84785 GPRESSAVG: 41653500 37.5634 36.7762 15.3895 38.2951 -50.5716 46.6607 14.9929 47.9075 5.54088 TIMING: 41653500 CPU: 4394.28, 0.00904518/step Wall: 4394.28, 0.00904518/step, 20.971 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41653500 1882.7527 10430.2071 6874.1157 79.3537 -67621.5106 -720.8289 0.0000 0.0000 21829.7035 -27246.2067 308.4866 -49075.9103 -27080.8650 309.0391 34.5336 51.6753 311256.1879 -2.3129 -2.4891 PRESSURE: 41654000 -156.87 272.044 -34.4959 272.044 145.01 -393.122 -34.4959 -393.122 -230.747 GPRESSURE: 41654000 -156.624 148.239 -31.7135 20.6393 106.222 -546.206 54.3961 -379.797 -175.727 PRESSAVG: 41654000 -23.1223 -16.6704 37.3066 -16.6704 -2.60363 -19.0171 37.3066 -19.0171 -13.7085 GPRESSAVG: 41654000 -22.8686 -15.2974 37.5201 -16.2809 -0.78781 -19.8476 35.1621 -18.4713 -15.2385 TIMING: 41654000 CPU: 4398.79, 0.00902936/step Wall: 4398.79, 0.00902936/step, 20.9331 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41654000 1840.3010 10314.6676 6924.7253 85.9694 -67578.0987 -730.2685 0.0000 0.0000 22003.9359 -27138.7680 310.9487 -49142.7039 -26963.0595 310.3480 -80.8686 -75.3761 310362.5730 -13.1448 -12.9650 PRESSURE: 41654500 114.64 53.5098 42.2859 53.5098 -112.446 337.594 42.2859 337.594 321.578 GPRESSURE: 41654500 249.466 68.4848 65.9007 -33.8023 -120.398 -28.2122 140.598 313.724 216.172 PRESSAVG: 41654500 33.3412 -28.4274 9.79265 -28.4274 5.28149 -6.99088 9.79265 -6.99088 -6.14178 GPRESSAVG: 41654500 33.1364 -28.0293 10.4433 -30.8611 3.85705 -8.40519 9.24036 -5.63397 -4.6725 TIMING: 41654500 CPU: 4403.31, 0.00903575/step Wall: 4403.31, 0.00903575/step, 20.9466 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41654500 1772.5261 10344.4337 6900.9627 78.0918 -67653.8755 -753.2881 0.0000 0.0000 21966.3803 -27344.7691 310.4180 -49311.1494 -27174.7756 309.7157 107.9239 115.0797 310018.4813 10.8270 10.7737 LDB: ============= START OF LOAD BALANCING ============== 4408.86 LDB: ============== END OF LOAD BALANCING =============== 4408.86 LDB: =============== DONE WITH MIGRATION ================ 4408.86 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4409.22 LDB: Largest compute 2529 load 0.039960 is 13.3% of average load 0.301569 LDB: Average compute 0.011327 is 3.8% of average load 0.301569 LDB: TIME 4409.22 LOAD: AVG 0.301569 MAX 0.329997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4409.22 LOAD: AVG 0.301569 MAX 0.329997 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4409.22 LOAD: AVG 0.301569 MAX 0.319563 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4409.23 LDB: =============== DONE WITH MIGRATION ================ 4409.23 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41655000 WRITING COORDINATES TO RESTART FILE AT STEP 41655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41655000 -177.709 23.3434 -337.666 23.3434 -199.895 22.5113 -337.666 22.5113 144.993 GPRESSURE: 41655000 -180.619 242.051 -329.516 44.5511 -142.852 46.4683 -347.82 6.75023 126.517 PRESSAVG: 41655000 0.404842 66.1026 -0.226672 66.1026 37.9116 24.8373 -0.226672 24.8373 -7.7061 GPRESSAVG: 41655000 -1.44339 66.0588 -2.04341 64.4467 37.4044 25.0167 0.380577 23.565 -6.63037 TIMING: 41655000 CPU: 4407.84, 0.00905415/step Wall: 4407.84, 0.00905415/step, 20.988 hours remaining, 3671.804688 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: 41655000 1883.5577 10207.8340 6936.7880 78.1149 -67901.2243 -546.0462 0.0000 0.0000 22003.2594 -27337.7165 310.9392 -49340.9759 -27165.5883 309.5941 -77.5367 -65.6512 311743.2815 10.2034 9.7769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41655000 PRESSURE: 41655500 -363.892 -233.638 60.5898 -233.638 -580.573 32.5266 60.5898 32.5266 -230.142 GPRESSURE: 41655500 -453.245 -307.91 32.7947 -171.239 -466.939 86.9528 -116.745 190.925 -157.399 PRESSAVG: 41655500 -53.7894 20.4446 -2.87149 20.4446 25.9539 43.9772 -2.87149 43.9772 -29.7854 GPRESSAVG: 41655500 -55.4971 18.2004 -3.41654 20.5667 25.5801 42.4121 -2.71145 44.2568 -30.0887 TIMING: 41655500 CPU: 4412.36, 0.00905367/step Wall: 4412.36, 0.00905367/step, 20.9857 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41655500 1899.3289 10275.2223 6963.4581 82.2273 -67811.3117 -821.0302 0.0000 0.0000 21825.2213 -27586.8840 308.4232 -49412.1053 -27408.6165 308.3169 -391.5357 -359.1943 311354.0272 -19.2070 -20.0019 PRESSURE: 41656000 -395.399 506.105 -89.2345 506.105 -418.963 166.378 -89.2345 166.378 -256.557 GPRESSURE: 41656000 -302.166 453.89 -223.223 293.565 -297.628 207.524 -18.895 253.66 -451.63 PRESSAVG: 41656000 -42.214 15.0446 18.9905 15.0446 -18.5247 44.6193 18.9905 44.6193 -2.72862 GPRESSAVG: 41656000 -44.5284 13.9089 21.4741 14.1551 -17.561 44.9061 19.9341 46.1131 -3.97223 TIMING: 41656000 CPU: 4416.88, 0.00902489/step Wall: 4416.88, 0.00902489/step, 20.9177 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41656000 1920.1712 10383.6759 6811.7527 90.6143 -67716.0968 -692.3694 0.0000 0.0000 21769.6751 -27432.5769 307.6383 -49202.2520 -27263.5775 308.8639 -356.9730 -350.4748 311634.4948 -21.1558 -22.0205 PRESSURE: 41656500 -810.63 607.038 55.7922 607.038 -761.683 -77.9836 55.7922 -77.9836 -309.595 GPRESSURE: 41656500 -747.352 522.887 56.8625 446.13 -761.539 17.5645 -134.994 -307.143 -309.118 PRESSAVG: 41656500 13.3024 72.2106 -13.6596 72.2106 4.75158 -29.7586 -13.6596 -29.7586 -11.8088 GPRESSAVG: 41656500 15.0104 73.032 -14.7086 71.6921 3.99466 -30.235 -12.2987 -31.2007 -12.3483 TIMING: 41656500 CPU: 4421.39, 0.00902279/step Wall: 4421.39, 0.00902279/step, 20.9116 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41656500 1956.4802 10454.3806 6893.3054 95.3017 -67772.0185 -687.4408 0.0000 0.0000 22178.6530 -26881.3383 313.4177 -49059.9913 -26704.0663 310.5390 -627.3029 -606.0033 311637.7235 2.0817 2.2189 LDB: ============= START OF LOAD BALANCING ============== 4423.34 LDB: ============== END OF LOAD BALANCING =============== 4423.34 LDB: =============== DONE WITH MIGRATION ================ 4423.34 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4423.7 LDB: Largest compute 2505 load 0.038540 is 12.8% of average load 0.300690 LDB: Average compute 0.011347 is 3.8% of average load 0.300690 LDB: TIME 4423.7 LOAD: AVG 0.30069 MAX 0.324688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4423.7 LOAD: AVG 0.30069 MAX 0.324688 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4423.7 LOAD: AVG 0.30069 MAX 0.31799 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4423.7 LDB: =============== DONE WITH MIGRATION ================ 4423.71 Info: useSync: 1 useProxySync: 0 PRESSURE: 41657000 -325.149 -8.18378 -90.1721 -8.18378 155.862 -92.5025 -90.1721 -92.5025 -672.109 GPRESSURE: 41657000 -368.494 105.52 -38.4406 -175.727 96.3272 -183.237 -148.64 -237.342 -520.935 PRESSAVG: 41657000 22.7847 -17.0211 -65.7421 -17.0211 8.10058 20.1572 -65.7421 20.1572 18.9323 GPRESSAVG: 41657000 21.4009 -17.0417 -64.4989 -14.4814 7.20727 20.188 -64.6013 19.0294 18.3765 TIMING: 41657000 CPU: 4425.94, 0.00909637/step Wall: 4425.94, 0.00909637/step, 21.0808 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41657000 1869.2476 10155.9627 6907.2462 77.7043 -67516.3304 -675.5471 0.0000 0.0000 21918.7835 -27262.9333 309.7454 -49181.7168 -27093.6069 310.9744 -280.4653 -264.3672 311760.4690 16.6058 15.6616 PRESSURE: 41657500 325.796 217.343 -171.01 217.343 -216.079 48.6682 -171.01 48.6682 309.356 GPRESSURE: 41657500 307.269 273.284 -405.442 286.126 -176.61 9.95556 -190.629 -29.9651 311.409 PRESSAVG: 41657500 -65.6343 -4.94574 -92.9213 -4.94574 54.1716 -6.08975 -92.9213 -6.08975 -8.40208 GPRESSAVG: 41657500 -64.5737 -5.03102 -92.6579 -4.56652 53.2691 -7.84919 -93.3892 -4.68223 -10.7942 TIMING: 41657500 CPU: 4430.44, 0.0090036/step Wall: 4430.44, 0.0090036/step, 20.8646 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41657500 1877.4485 10452.5252 6881.8155 90.1267 -67664.7693 -671.0104 0.0000 0.0000 22008.7824 -27025.0814 311.0172 -49033.8638 -26865.7129 310.8450 139.6910 147.3558 311236.0920 -6.6216 -7.3663 PRESSURE: 41658000 -143.819 43.8587 -30.0626 43.8587 -127.751 266.745 -30.0626 266.745 235.8 GPRESSURE: 41658000 -214.87 92.8094 -206.635 76.6412 -216.805 270.634 52.3803 258.621 330.765 PRESSAVG: 41658000 -11.6082 15.8941 -77.213 15.8941 6.6411 34.1368 -77.213 34.1368 15.2561 GPRESSAVG: 41658000 -12.8698 14.3625 -76.4472 15.6858 8.0526 34.7263 -76.9619 32.8236 13.878 TIMING: 41658000 CPU: 4434.95, 0.00902153/step Wall: 4434.95, 0.00902152/step, 20.9049 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41658000 1877.9211 10514.0243 6888.3906 89.0248 -67941.2723 -502.2454 0.0000 0.0000 22038.8214 -27035.3356 311.4417 -49074.1569 -26864.9089 311.9024 -11.9232 -33.6366 310623.2632 3.4297 3.0202 LDB: ============= START OF LOAD BALANCING ============== 4437.8 LDB: ============== END OF LOAD BALANCING =============== 4437.8 LDB: =============== DONE WITH MIGRATION ================ 4437.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4438.16 LDB: Largest compute 107 load 0.038954 is 12.9% of average load 0.301482 LDB: Average compute 0.011341 is 3.8% of average load 0.301482 LDB: TIME 4438.17 LOAD: AVG 0.301482 MAX 0.326464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4438.17 LOAD: AVG 0.301482 MAX 0.326464 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4438.17 LOAD: AVG 0.301482 MAX 0.319537 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4438.17 LDB: =============== DONE WITH MIGRATION ================ 4438.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 41658500 362.906 6.84185 -349.332 6.84185 347.293 -35.768 -349.332 -35.768 169.471 GPRESSURE: 41658500 298.929 -155.716 -331.71 -191.617 394.251 -34.3492 -161.324 111.281 232.003 PRESSAVG: 41658500 -32.4776 54.264 -31.8295 54.264 7.45829 14.3007 -31.8295 14.3007 -0.60429 GPRESSAVG: 41658500 -32.6375 52.3636 -30.8346 54.5629 6.71959 14.5749 -33.9525 14.1489 0.457457 TIMING: 41658500 CPU: 4439.47, 0.00904681/step Wall: 4439.47, 0.00904681/step, 20.9622 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41658500 1881.1161 10521.1196 6839.3700 87.8527 -67583.8323 -763.0831 0.0000 0.0000 21918.6175 -27098.8395 309.7431 -49017.4570 -26925.2538 311.0889 293.2233 308.3942 311602.1675 -8.5412 -8.4868 PRESSURE: 41659000 -301.397 -61.4574 28.0422 -61.4574 54.008 455.262 28.0422 455.262 -204.041 GPRESSURE: 41659000 -304.543 -48.0342 81.4054 -151.705 82.9668 410.48 231.427 249.099 -253.895 PRESSAVG: 41659000 34.503 -19.07 12.4894 -19.07 23.9236 -71.0921 12.4894 -71.0921 2.55259 GPRESSAVG: 41659000 33.4238 -19.3937 11.0805 -16.9693 26.1136 -70.9693 12.6865 -67.9306 2.12846 TIMING: 41659000 CPU: 4443.99, 0.00903138/step Wall: 4443.99, 0.00903138/step, 20.9252 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41659000 1880.3610 10461.6275 6935.9104 79.0533 -67520.0120 -838.3222 0.0000 0.0000 21919.7899 -27081.5920 309.7596 -49001.3819 -26906.6093 310.4716 -150.4765 -158.4902 311146.9637 20.3264 20.5553 PRESSURE: 41659500 -657.574 508.027 170.656 508.027 239.881 -346.226 170.656 -346.226 308.514 GPRESSURE: 41659500 -622.653 290.629 64.2087 560.678 271.21 -271.433 18.354 -155.87 229.42 PRESSAVG: 41659500 38.5903 5.88183 38.1422 5.88183 31.4959 -78.8702 38.1422 -78.8702 -31.8383 GPRESSAVG: 41659500 38.2258 7.07141 39.2254 4.84657 30.2178 -79.3547 39.7917 -77.609 -30.5278 TIMING: 41659500 CPU: 4448.52, 0.00906069/step Wall: 4448.52, 0.00906069/step, 20.9919 hours remaining, 3671.804688 MB of memory in use. ENERGY: 41659500 1915.1138 10416.6565 6882.7818 92.4994 -67700.9026 -702.2406 0.0000 0.0000 21905.1706 -27190.9211 309.5530 -49096.0917 -27023.1004 311.1321 -36.3931 -40.6745 311025.1262 12.7493 12.6386 LDB: ============= START OF LOAD BALANCING ============== 4452.28 LDB: ============== END OF LOAD BALANCING =============== 4452.28 LDB: =============== DONE WITH MIGRATION ================ 4452.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4452.64 LDB: Largest compute 280 load 0.038477 is 12.8% of average load 0.301627 LDB: Average compute 0.011354 is 3.8% of average load 0.301627 LDB: TIME 4452.65 LOAD: AVG 0.301627 MAX 0.329533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3671.8 MB LDB: TIME 4452.65 LOAD: AVG 0.301627 MAX 0.329533 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: TIME 4452.65 LOAD: AVG 0.301627 MAX 0.319446 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3671.8 MB LDB: ============== END OF LOAD BALANCING =============== 4452.66 LDB: =============== DONE WITH MIGRATION ================ 4452.66 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41660000 WRITING COORDINATES TO RESTART FILE AT STEP 41660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41660000 -250.45 -141.053 203.597 -141.053 -1016.06 -63.8141 203.597 -63.8141 -865.533 GPRESSURE: 41660000 -405.437 -156.842 237.512 62.0176 -880.574 -56.3987 117.417 7.35409 -677.441 PRESSAVG: 41660000 49.8816 3.59441 -56.1294 3.59441 -41.6804 -50.2496 -56.1294 -50.2496 6.19523 GPRESSAVG: 41660000 51.1253 3.29763 -55.4842 4.76943 -40.4984 -51.0482 -55.7361 -49.4618 5.18028 TIMING: 41660000 CPU: 4453.08, 0.00912925/step Wall: 4453.08, 0.00912925/step, 21.1494 hours remaining, 3677.804688 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: 41660000 1973.2734 10577.9259 6886.2360 91.6546 -67819.7382 -699.4901 0.0000 0.0000 21997.5315 -26992.6069 310.8582 -48990.1384 -26831.4998 310.5925 -710.6811 -654.4837 310278.6488 4.7988 5.2691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41660000 PRESSURE: 41660500 519.195 -71.2089 463.156 -71.2089 -102.559 -170.698 463.156 -170.698 -276.18 GPRESSURE: 41660500 317.956 -493.67 312.558 116.249 93.3992 -251.795 545.372 -98.4658 -261.635 PRESSAVG: 41660500 14.3216 -26.0376 -32.2364 -26.0376 43.3835 -47.7956 -32.2364 -47.7956 34.1985 GPRESSAVG: 41660500 14.0563 -28.1982 -32.8144 -24.1466 43.1767 -46.5263 -31.3667 -49.2727 34.0654 TIMING: 41660500 CPU: 4457.64, 0.00910972/step Wall: 4457.64, 0.00910972/step, 21.1029 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41660500 1880.6386 10346.4977 6934.4110 89.9709 -67740.9966 -533.3439 0.0000 0.0000 21973.5977 -27049.2247 310.5200 -49022.8223 -26873.3403 312.2107 46.8187 49.9070 311726.0744 30.6345 30.4328 PRESSURE: 41661000 250.625 -40.3905 -42.7756 -40.3905 -353.086 138.997 -42.7756 138.997 -313.311 GPRESSURE: 41661000 219.214 -226.885 3.86876 -34.9106 -358.53 186.535 84.8984 51.0087 -305.381 PRESSAVG: 41661000 -59.2442 -78.2981 27.2398 -78.2981 47.1218 8.52551 27.2398 8.52551 -2.04295 GPRESSAVG: 41661000 -58.2576 -74.1051 29.8184 -79.421 47.2992 7.16901 27.863 7.57832 -1.88391 TIMING: 41661000 CPU: 4462.2, 0.00911826/step Wall: 4462.2, 0.00911826/step, 21.1214 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41661000 1829.8355 10389.7538 6971.7851 81.4547 -67611.0940 -619.2406 0.0000 0.0000 22018.1950 -26939.3105 311.1502 -48957.5055 -26766.0397 311.4397 -138.5909 -148.2324 312342.2459 -4.7218 -4.2808 LDB: ============= START OF LOAD BALANCING ============== 4466.88 LDB: ============== END OF LOAD BALANCING =============== 4466.88 LDB: =============== DONE WITH MIGRATION ================ 4466.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4467.24 LDB: Largest compute 1508 load 0.038144 is 12.7% of average load 0.299552 LDB: Average compute 0.011302 is 3.8% of average load 0.299552 LDB: TIME 4467.25 LOAD: AVG 0.299552 MAX 0.323692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4467.25 LOAD: AVG 0.299552 MAX 0.323692 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4467.25 LOAD: AVG 0.299552 MAX 0.317518 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4467.25 LDB: =============== DONE WITH MIGRATION ================ 4467.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41661500 -289.121 -135.681 -218.801 -135.681 -736.623 -187.602 -218.801 -187.602 -701.582 GPRESSURE: 41661500 -196.779 -78.0024 -337.388 51.9624 -699.886 -122.592 -86.4114 -228.08 -729.873 PRESSAVG: 41661500 29.2926 -49.6626 -26.9332 -49.6626 -22.8151 -40.1066 -26.9332 -40.1066 6.75242 GPRESSAVG: 41661500 30.3939 -50.8482 -25.4118 -49.2609 -24.281 -40.6597 -25.0058 -39.2642 7.8491 TIMING: 41661500 CPU: 4466.77, 0.00914094/step Wall: 4466.77, 0.00914094/step, 21.1727 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41661500 1859.2320 10316.5732 6930.3366 105.8385 -67727.4755 -703.8041 0.0000 0.0000 22042.3146 -27176.9848 311.4911 -49219.2994 -27009.1331 309.8231 -575.7753 -542.1797 310852.7840 4.4100 4.6540 PRESSURE: 41662000 -43.5773 115.238 -35.5498 115.238 -376.897 192.069 -35.5498 192.069 139.751 GPRESSURE: 41662000 -106.442 125.882 67.7869 91.2224 -238.151 146.201 99.8041 -16.6522 94.2548 PRESSAVG: 41662000 17.4412 -0.0436946 -6.57706 -0.0436945 -18.5756 17.6447 -6.57706 17.6447 -38.8777 GPRESSAVG: 41662000 17.0388 -1.93371 -7.7921 -1.47495 -18.9973 18.6637 -7.53893 18.7558 -40.7429 TIMING: 41662000 CPU: 4471.32, 0.00911277/step Wall: 4471.32, 0.00911277/step, 21.1062 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41662000 1869.4697 10345.9961 6937.1360 84.8424 -67648.0894 -687.0818 0.0000 0.0000 21967.1386 -27130.5885 310.4287 -49097.7271 -26947.7886 310.5311 -93.5746 -83.4463 311665.1433 -13.3374 -14.2338 PRESSURE: 41662500 81.4161 261.086 265.786 261.086 154.652 84.9817 265.786 84.9817 -328.141 GPRESSURE: 41662500 81.1393 -68.7547 221.313 4.81585 295.091 91.0762 277.409 -54.0059 -332.649 PRESSAVG: 41662500 -22.1984 8.75101 -15.7957 8.75101 -44.9966 -0.915112 -15.7957 -0.915112 -11.5164 GPRESSAVG: 41662500 -23.9167 8.38351 -14.3603 5.65429 -44.8837 -0.453164 -16.645 -1.253 -12.4254 TIMING: 41662500 CPU: 4475.85, 0.00905961/step Wall: 4475.85, 0.00905961/step, 20.9818 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41662500 1794.6855 10380.9691 6922.8903 77.2763 -67539.8053 -632.5281 0.0000 0.0000 22266.2381 -26730.2741 314.6555 -48996.5122 -26545.4576 311.0356 -30.6908 14.5270 311846.6807 -26.2371 -27.0753 LDB: ============= START OF LOAD BALANCING ============== 4481.41 LDB: ============== END OF LOAD BALANCING =============== 4481.41 LDB: =============== DONE WITH MIGRATION ================ 4481.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4481.77 LDB: Largest compute 2484 load 0.038394 is 12.8% of average load 0.300929 LDB: Average compute 0.011293 is 3.8% of average load 0.300929 LDB: TIME 4481.78 LOAD: AVG 0.300929 MAX 0.330671 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4481.78 LOAD: AVG 0.300929 MAX 0.330671 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4481.78 LOAD: AVG 0.300929 MAX 0.318739 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4481.78 LDB: =============== DONE WITH MIGRATION ================ 4481.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 41663000 -188.445 -147.873 2.92818 -147.873 -270.296 -235.953 2.92818 -235.953 -653.602 GPRESSURE: 41663000 -69.1749 -138.653 36.6721 -250.438 -361.212 -298.141 41.8396 -242.764 -665.449 PRESSAVG: 41663000 -13.9948 -37.3943 -64.6756 -37.3943 39.7722 45.3832 -64.6756 45.3832 27.7475 GPRESSAVG: 41663000 -12.5588 -38.2957 -66.155 -38.716 37.8279 44.3139 -63.7861 46.1701 27.5746 TIMING: 41663000 CPU: 4480.38, 0.00906072/step Wall: 4480.38, 0.00906072/step, 20.9831 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41663000 1837.2720 10398.6113 6929.7180 87.4716 -67585.7068 -649.2367 0.0000 0.0000 22002.4380 -26979.4326 310.9276 -48981.8706 -26809.3396 312.0770 -370.7807 -365.2786 312410.6957 17.8416 17.6146 PRESSURE: 41663500 183.211 -435.199 -154.256 -435.199 -193.521 -309.891 -154.256 -309.891 -581.629 GPRESSURE: 41663500 108.62 -507.046 57.466 -250.162 -68.3118 -475.963 71.9852 -222.928 -543.457 PRESSAVG: 41663500 48.2314 -7.51807 -20.1987 -7.51807 0.347623 -71.1528 -20.1987 -71.1528 -17.4138 GPRESSAVG: 41663500 48.0289 -8.42763 -20.4557 -2.61869 1.27105 -68.1761 -18.2162 -72.9957 -17.4469 TIMING: 41663500 CPU: 4484.89, 0.00900335/step Wall: 4484.89, 0.00900335/step, 20.849 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41663500 1853.3001 10514.1385 6893.1474 85.7226 -67773.7927 -482.5496 0.0000 0.0000 21965.2169 -26944.8169 310.4016 -48910.0338 -26783.2348 311.7555 -197.3131 -167.7163 312902.8160 10.3884 10.6177 PRESSURE: 41664000 326.646 173.908 -303.84 173.908 315.806 -232.57 -303.84 -232.57 275.277 GPRESSURE: 41664000 303.359 185.638 -365.867 32.3956 270.851 -70.9219 -52.8903 -441.829 312.602 PRESSAVG: 41664000 -8.02131 -26.6046 26.5844 -26.6046 -3.74119 -12.4768 26.5844 -12.4768 28.1367 GPRESSAVG: 41664000 -8.70033 -25.9748 27.2321 -29.5867 -3.03611 -11.1937 27.541 -12.4613 29.2997 TIMING: 41664000 CPU: 4489.4, 0.00901923/step Wall: 4489.4, 0.00901923/step, 20.8845 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41664000 1912.8612 10384.4346 6941.2713 74.4083 -67761.7428 -448.2762 0.0000 0.0000 22138.0782 -26758.9654 312.8444 -48897.0435 -26596.8414 311.9691 305.9100 295.6043 311346.4717 5.4581 5.8544 PRESSURE: 41664500 534.892 89.0853 143.558 89.0853 396.044 -128.428 143.558 -128.428 82.6862 GPRESSURE: 41664500 662.429 67.2534 116.201 -48.7051 291.267 -88.3076 175.4 89.3997 92.0415 PRESSAVG: 41664500 -11.1696 14.165 -12.6221 14.165 -19.681 14.521 -12.6221 14.521 26.3441 GPRESSAVG: 41664500 -13.2827 13.3814 -11.454 14.8059 -22.0581 11.5358 -16.0044 13.4882 24.196 TIMING: 41664500 CPU: 4493.94, 0.00908932/step Wall: 4493.94, 0.00908932/step, 21.0456 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41664500 1860.1293 10481.7253 6886.3457 86.6101 -67699.5199 -634.2293 0.0000 0.0000 21864.6410 -27154.2979 308.9803 -49018.9388 -26995.7377 310.8234 337.8741 348.5794 310587.5462 -1.5022 -3.7149 LDB: ============= START OF LOAD BALANCING ============== 4495.89 LDB: ============== END OF LOAD BALANCING =============== 4495.89 LDB: =============== DONE WITH MIGRATION ================ 4495.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4496.25 LDB: Largest compute 107 load 0.038225 is 12.7% of average load 0.301898 LDB: Average compute 0.011319 is 3.7% of average load 0.301898 LDB: TIME 4496.26 LOAD: AVG 0.301898 MAX 0.332307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4496.26 LOAD: AVG 0.301898 MAX 0.332307 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4496.26 LOAD: AVG 0.301898 MAX 0.319828 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4496.26 LDB: =============== DONE WITH MIGRATION ================ 4496.26 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41665000 WRITING COORDINATES TO RESTART FILE AT STEP 41665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41665000 4.09157 85.0147 123.267 85.0147 -124.149 -79.4418 123.267 -79.4418 -40.5296 GPRESSURE: 41665000 11.1237 3.53893 49.0405 -167.682 -111.687 -214.059 264.584 -145.285 -18.8084 PRESSAVG: 41665000 14.2059 6.84976 -32.6406 6.84976 -19.6652 29.4414 -32.6406 29.4414 -7.94608 GPRESSAVG: 41665000 14.9427 5.47881 -33.6975 7.21742 -19.3601 29.0794 -31.2708 29.5857 -7.2799 TIMING: 41665000 CPU: 4498.5, 0.00911291/step Wall: 4498.5, 0.00911291/step, 21.0989 hours remaining, 3677.804688 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: 41665000 1880.6611 10312.8905 6869.9935 83.4961 -67452.4508 -548.3715 0.0000 0.0000 22162.0056 -26691.7756 313.1825 -48853.7811 -26509.3754 311.2925 -53.5289 -39.7905 312938.5428 -4.4685 -3.8991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41665000 PRESSURE: 41665500 16.1956 -75.8786 34.6794 -75.8786 -252.358 -44.0197 34.6794 -44.0197 -246.778 GPRESSURE: 41665500 -48.5352 -168.174 18.6271 -134.055 -154.854 -11.6558 165.06 -133.547 -234.376 PRESSAVG: 41665500 -33.1365 -36.8224 -19.1536 -36.8224 -48.3565 -19.6432 -19.1536 -19.6432 46.814 GPRESSAVG: 41665500 -33.4015 -38.6955 -19.2201 -37.3229 -46.6409 -19.9466 -18.8146 -18.6415 44.5025 TIMING: 41665500 CPU: 4503.02, 0.00905004/step Wall: 4503.02, 0.00905004/step, 20.9521 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41665500 1890.2424 10361.6407 6868.0444 90.5695 -67631.9098 -678.8372 0.0000 0.0000 22056.1196 -27044.1305 311.6862 -49100.2501 -26871.5226 311.6803 -160.9802 -145.9217 311093.5333 -11.5597 -11.8467 PRESSURE: 41666000 -465.171 -53.7461 -181.082 -53.7461 -39.5247 -343.944 -181.082 -343.944 100.553 GPRESSURE: 41666000 -444.092 -119.381 -276.262 -106.889 -5.80328 -275.943 -17.4843 -317.656 98.8441 PRESSAVG: 41666000 -28.2752 48.4663 8.9758 48.4663 -44.2441 45.3966 8.9758 45.3966 4.72903 GPRESSAVG: 41666000 -29.0887 49.3663 10.2993 48.3461 -44.9193 47.6334 10.2744 43.3721 2.64316 TIMING: 41666000 CPU: 4507.57, 0.00909427/step Wall: 4507.57, 0.00909427/step, 21.0532 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41666000 1876.3783 10265.4894 6845.5702 79.7935 -67765.7421 -615.3238 0.0000 0.0000 21959.4677 -27354.3667 310.3203 -49313.8344 -27189.2428 310.1170 -134.7142 -117.0171 311056.2890 -22.5968 -23.7883 LDB: ============= START OF LOAD BALANCING ============== 4510.42 LDB: ============== END OF LOAD BALANCING =============== 4510.42 LDB: =============== DONE WITH MIGRATION ================ 4510.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4510.79 LDB: Largest compute 2744 load 0.037433 is 12.4% of average load 0.302034 LDB: Average compute 0.011324 is 3.7% of average load 0.302034 LDB: TIME 4510.79 LOAD: AVG 0.302034 MAX 0.33286 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4510.79 LOAD: AVG 0.302034 MAX 0.33286 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4510.8 LOAD: AVG 0.302034 MAX 0.319864 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4510.8 LDB: =============== DONE WITH MIGRATION ================ 4510.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41666500 -123.487 -264.642 -172.552 -264.642 360.69 -355.897 -172.552 -355.897 -146.54 GPRESSURE: 41666500 81.2429 -287.975 -202.855 -176.895 294.685 -301.537 -181.711 -94.6971 -138.939 PRESSAVG: 41666500 15.2093 17.1878 4.20764 17.1878 -1.3707 -0.0315805 4.20764 -0.0315805 -18.4398 GPRESSAVG: 41666500 15.5816 16.536 2.82025 18.0815 1.01181 -1.51922 0.341925 0.599527 -19.7932 TIMING: 41666500 CPU: 4512.11, 0.00909223/step Wall: 4512.11, 0.00909223/step, 21.0473 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41666500 1816.4304 10303.7696 6975.2503 78.2404 -67940.3821 -580.5597 0.0000 0.0000 21947.7528 -27399.4983 310.1548 -49347.2510 -27233.9971 309.0139 30.2211 78.9966 310202.5554 -1.5337 -1.0666 PRESSURE: 41667000 -112.923 196.493 318.93 196.493 617.919 -44.4671 318.93 -44.4671 -386.889 GPRESSURE: 41667000 -115.264 59.4663 202.066 234.307 509.939 22.9413 269.528 -1.57325 -244.113 PRESSAVG: 41667000 29.003 47.1962 -7.37338 47.1962 47.1208 -8.93899 -7.37338 -8.93899 -8.99908 GPRESSAVG: 41667000 28.4524 47.4381 -6.65969 46.9817 45.4838 -6.39402 -6.37915 -11.5502 -8.44143 TIMING: 41667000 CPU: 4516.64, 0.00904586/step Wall: 4516.64, 0.00904586/step, 20.9386 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41667000 1878.1044 10447.0980 6815.5015 72.2668 -67652.7615 -704.1662 0.0000 0.0000 21917.1995 -27226.7574 309.7230 -49143.9569 -27053.5014 310.2118 39.3691 50.1874 311533.3014 22.3749 21.8316 PRESSURE: 41667500 81.8323 25.0024 299.368 25.0024 -292.845 -85.8386 299.368 -85.8386 468.277 GPRESSURE: 41667500 176.077 -30.3094 325.588 135.05 -289.373 -119.609 -49.4995 -24.5469 456.222 PRESSAVG: 41667500 3.61385 49.1989 -31.8582 49.1989 -33.0683 44.733 -31.8582 44.733 14.142 GPRESSAVG: 41667500 0.46017 49.0795 -32.5457 50.4733 -31.4219 46.1478 -31.8108 43.6931 14.0596 TIMING: 41667500 CPU: 4521.18, 0.00908358/step Wall: 4521.18, 0.00908358/step, 21.0247 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41667500 1858.3580 10314.6002 6928.7827 79.4401 -67669.8523 -643.3537 0.0000 0.0000 21860.6280 -27271.3970 308.9236 -49132.0251 -27101.9723 309.0966 85.7547 114.3086 311596.2911 -5.1042 -5.6340 LDB: ============= START OF LOAD BALANCING ============== 4524.95 LDB: ============== END OF LOAD BALANCING =============== 4524.95 LDB: =============== DONE WITH MIGRATION ================ 4524.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4525.32 LDB: Largest compute 2484 load 0.036563 is 12.1% of average load 0.302041 LDB: Average compute 0.011356 is 3.8% of average load 0.302041 LDB: TIME 4525.32 LOAD: AVG 0.302041 MAX 0.336742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4525.32 LOAD: AVG 0.302041 MAX 0.336742 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4525.32 LOAD: AVG 0.302041 MAX 0.319243 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4525.33 LDB: =============== DONE WITH MIGRATION ================ 4525.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41668000 -94.9819 -379.378 -423.029 -379.378 -64.0421 -53.7802 -423.029 -53.7802 -411.571 GPRESSURE: 41668000 -112.342 -301.82 -263.826 -215.979 -50.4384 -30.3121 -254.604 -304.373 -358.216 PRESSAVG: 41668000 21.0422 24.5335 37.5355 24.5335 -51.6999 21.0921 37.5355 21.0921 21.4748 GPRESSAVG: 41668000 22.0436 23.8223 37.1311 23.2334 -53.2136 20.7246 38.0801 22.0778 22.4426 TIMING: 41668000 CPU: 4525.73, 0.00909247/step Wall: 4525.73, 0.00909247/step, 21.044 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41668000 1923.3813 10351.5920 6866.5171 84.5734 -67563.6770 -662.1570 0.0000 0.0000 22010.3184 -26989.4519 311.0389 -48999.7703 -26816.7962 309.4123 -190.1982 -173.6654 311314.1273 -3.0610 -2.9091 PRESSURE: 41668500 -658.44 -89.9249 -208.648 -89.9249 -160.041 570.549 -208.648 570.549 -383.707 GPRESSURE: 41668500 -458.185 49.8462 -117.879 83.4646 -205.386 500.217 -263.604 594.68 -409.558 PRESSAVG: 41668500 46.1082 43.5433 -16.278 43.5433 -7.61813 48.8639 -16.278 48.8639 -10.5103 GPRESSAVG: 41668500 45.8272 45.0469 -15.7854 45.1288 -9.10867 48.225 -17.09 50.5469 -9.59666 TIMING: 41668500 CPU: 4530.26, 0.00906907/step Wall: 4530.26, 0.00906907/step, 20.9886 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41668500 1871.3951 10324.9613 6874.8569 73.2011 -67711.6876 -571.8496 0.0000 0.0000 22044.7349 -27094.3880 311.5253 -49139.1229 -26922.5856 311.2571 -400.7293 -357.7095 312197.3626 9.3266 9.0406 PRESSURE: 41669000 542.927 -115.733 -204.476 -115.733 300.238 -414.882 -204.476 -414.882 731.488 GPRESSURE: 41669000 402.326 -54.4741 -65.5583 -39.6146 385.164 -193.599 191.898 -302.168 896.56 PRESSAVG: 41669000 -16.0888 56.6533 54.2634 56.6533 15.4119 0.247932 54.2634 0.247932 11.8528 GPRESSAVG: 41669000 -13.8605 55.045 54.7039 57.063 14.4886 1.38434 56.8376 0.932538 9.67975 TIMING: 41669000 CPU: 4534.79, 0.00905843/step Wall: 4534.79, 0.00905843/step, 20.9627 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41669000 1881.3695 10322.9364 6843.2264 84.9929 -67880.7300 -528.7744 0.0000 0.0000 21879.7047 -27397.2745 309.1932 -49276.9792 -27229.4247 309.5663 524.8846 561.3502 311560.4021 3.7253 3.4359 LDB: ============= START OF LOAD BALANCING ============== 4539.45 LDB: ============== END OF LOAD BALANCING =============== 4539.45 LDB: =============== DONE WITH MIGRATION ================ 4539.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4539.81 LDB: Largest compute 107 load 0.035907 is 11.9% of average load 0.301893 LDB: Average compute 0.011320 is 3.7% of average load 0.301893 LDB: TIME 4539.82 LOAD: AVG 0.301893 MAX 0.325265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4539.82 LOAD: AVG 0.301893 MAX 0.325265 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4539.82 LOAD: AVG 0.301893 MAX 0.319489 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4539.82 LDB: =============== DONE WITH MIGRATION ================ 4539.83 Info: useSync: 1 useProxySync: 0 PRESSURE: 41669500 -48.6245 -50.8091 81.9204 -50.8091 133.201 342.215 81.9204 342.215 14.3334 GPRESSURE: 41669500 107.467 55.5196 142.844 -44.9762 65.2467 317.65 -36.5719 212.454 16.9175 PRESSAVG: 41669500 -59.4775 48.9937 66.2848 48.9937 38.9061 -59.8965 66.2848 -59.8965 -13.837 GPRESSAVG: 41669500 -60.4769 50.5045 65.4003 47.6075 39.099 -58.9557 65.8118 -61.3588 -12.2288 TIMING: 41669500 CPU: 4539.32, 0.0090624/step Wall: 4539.32, 0.0090624/step, 20.9706 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41669500 1908.2755 10370.2615 6856.6051 68.1798 -67935.7995 -618.3963 0.0000 0.0000 21767.3126 -27583.5613 307.6049 -49350.8739 -27416.0988 308.7172 32.9700 63.2103 310653.8270 -11.4695 -11.2022 WRITING COORDINATES TO DCD FILE AT STEP 41670000 WRITING COORDINATES TO RESTART FILE AT STEP 41670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41670000 -262.93 41.7634 109.866 41.7634 238.876 -81.9736 109.866 -81.9736 -92.6945 GPRESSURE: 41670000 -124.039 -51.2853 104.725 -96.1282 219.022 -66.8615 252.045 160.599 -128.717 PRESSAVG: 41670000 -37.7694 46.3238 49.1067 46.3238 55.9714 12.6273 49.1067 12.6273 3.14377 GPRESSAVG: 41670000 -37.4499 44.9112 48.7225 48.1657 56.265 10.7816 49.5877 13.3288 3.44738 TIMING: 41670000 CPU: 4543.87, 0.00909317/step Wall: 4543.87, 0.00909317/step, 21.0406 hours remaining, 3677.804688 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: 41670000 1873.3312 10321.9346 6838.7539 76.6560 -68117.9293 -463.9287 0.0000 0.0000 22005.3582 -27465.8241 310.9688 -49471.1823 -27292.7572 308.3371 -38.9162 -11.2444 310701.5824 7.1153 7.4208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41670000 PRESSURE: 41670500 -238.878 -35.4849 89.9909 -35.4849 90.7677 -142.58 89.9909 -142.58 426.915 GPRESSURE: 41670500 -49.0947 80.3735 42.3858 -28.9736 -17.9785 -188.951 317.306 -221.661 356.687 PRESSAVG: 41670500 41.297 -8.67095 35.6125 -8.67095 14.6813 29.1269 35.6125 29.1269 -6.62368 GPRESSAVG: 41670500 42.4925 -8.45859 33.8633 -6.84942 14.9824 29.7447 33.9945 29.9473 -9.11386 TIMING: 41670500 CPU: 4548.37, 0.00901418/step Wall: 4548.37, 0.00901418/step, 20.8566 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41670500 1811.4718 10345.1859 6873.5906 74.6456 -67715.2610 -592.9896 0.0000 0.0000 22076.9301 -27126.4266 311.9802 -49203.3567 -26957.8561 309.3535 92.9350 96.5380 311948.8545 16.4515 16.1204 LDB: ============= START OF LOAD BALANCING ============== 4553.96 LDB: ============== END OF LOAD BALANCING =============== 4553.96 LDB: =============== DONE WITH MIGRATION ================ 4553.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4554.32 LDB: Largest compute 98 load 0.039958 is 13.3% of average load 0.300770 LDB: Average compute 0.011338 is 3.8% of average load 0.300770 LDB: TIME 4554.33 LOAD: AVG 0.30077 MAX 0.32268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4554.33 LOAD: AVG 0.30077 MAX 0.32268 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4554.33 LOAD: AVG 0.30077 MAX 0.31842 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4554.33 LDB: =============== DONE WITH MIGRATION ================ 4554.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41671000 938.171 178.203 264.319 178.203 319.195 180.149 264.319 180.149 -144.84 GPRESSURE: 41671000 781.576 149.306 382.827 418.566 370.68 1.50899 -23.0964 383.101 -24.8018 PRESSAVG: 41671000 -26.8795 33.3978 57.8647 33.3978 36.7358 -1.39765 57.8647 -1.39765 -38.9123 GPRESSAVG: 41671000 -27.4133 33.7432 59.063 33.8867 35.9482 -1.07253 56.14 -2.37954 -38.6672 TIMING: 41671000 CPU: 4552.93, 0.00911867/step Wall: 4552.93, 0.00911867/step, 21.0971 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41671000 1849.6057 10333.9144 6916.8168 79.2848 -67922.3036 -589.6554 0.0000 0.0000 21984.1273 -27348.2100 310.6688 -49332.3373 -27177.7446 309.9835 370.8421 375.8181 311486.3884 -9.6853 -10.0441 PRESSURE: 41671500 -312.558 159.455 -125.54 159.455 101.453 -12.9124 -125.54 -12.9124 -177.635 GPRESSURE: 41671500 -361.854 220.526 -120.529 264.262 88.7295 30.5399 -85.2695 -68.2605 -6.45712 PRESSAVG: 41671500 26.7118 53.2663 5.13738 53.2663 40.4285 3.6132 5.13738 3.6132 5.49288 GPRESSAVG: 41671500 27.5014 53.1088 4.92792 53.0793 40.5602 5.09828 7.71618 0.550707 7.24481 TIMING: 41671500 CPU: 4557.52, 0.00916684/step Wall: 4557.52, 0.00916684/step, 21.2072 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41671500 1884.4469 10382.9770 6935.8586 83.9237 -67774.9783 -541.6625 0.0000 0.0000 21778.7420 -27250.6926 307.7664 -49029.4346 -27090.6463 309.8627 -129.5802 -93.1938 311790.2419 24.2111 25.1021 PRESSURE: 41672000 -591.103 45.059 -290.553 45.059 -424.777 -73.967 -290.553 -73.967 -993.521 GPRESSURE: 41672000 -683.495 31.4294 -289.059 -9.99575 -319.547 -215.36 -238.009 -304.301 -892.146 PRESSAVG: 41672000 -39.41 44.2052 -16.3484 44.2052 26.6133 -14.363 -16.3484 -14.363 -10.1639 GPRESSAVG: 41672000 -39.4032 42.2978 -17.3651 44.1517 26.9524 -13.9686 -16.3378 -16.1887 -9.04404 TIMING: 41672000 CPU: 4562.1, 0.00916725/step Wall: 4562.1, 0.00916725/step, 21.2069 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41672000 1893.8384 10324.3980 6876.5941 89.9175 -67753.9536 -603.9477 0.0000 0.0000 22002.1439 -27171.0094 310.9234 -49173.1533 -27005.5986 310.0117 -669.8003 -631.7294 312915.7574 -7.6535 -7.1650 PRESSURE: 41672500 39.6877 160.338 19.5584 160.338 6.17104 53.5218 19.5584 53.5218 -234.159 GPRESSURE: 41672500 53.1006 54.0785 -95.9178 234.834 -58.6237 141.389 -12.7747 -89.9552 -138.82 PRESSAVG: 41672500 1.72318 25.177 27.9165 25.177 -21.116 -27.2082 27.9165 -27.2082 -18.6571 GPRESSAVG: 41672500 2.26364 28.2966 28.9302 24.3281 -22.6866 -27.1562 28.595 -29.5018 -19.9667 TIMING: 41672500 CPU: 4566.66, 0.00911335/step Wall: 4566.66, 0.00911335/step, 21.081 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41672500 1908.6775 10427.1828 6901.8775 79.8245 -67687.9129 -576.6598 0.0000 0.0000 21879.8241 -27067.1863 309.1948 -48947.0104 -26894.2063 310.3064 -62.7668 -48.1144 313153.8246 -12.6833 -13.4632 LDB: ============= START OF LOAD BALANCING ============== 4568.61 LDB: ============== END OF LOAD BALANCING =============== 4568.61 LDB: =============== DONE WITH MIGRATION ================ 4568.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4568.97 LDB: Largest compute 93 load 0.038944 is 13.0% of average load 0.300365 LDB: Average compute 0.011284 is 3.8% of average load 0.300365 LDB: TIME 4568.97 LOAD: AVG 0.300365 MAX 0.330551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4568.97 LOAD: AVG 0.300365 MAX 0.330551 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4568.98 LOAD: AVG 0.300365 MAX 0.318069 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4568.98 LDB: =============== DONE WITH MIGRATION ================ 4568.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41673000 94.2585 438.974 -248.535 438.974 248.117 63.4163 -248.535 63.4163 909.789 GPRESSURE: 41673000 283.622 358.361 -234.547 357.238 165.87 16.884 -233.09 197.068 904.294 PRESSAVG: 41673000 -34.5832 34.7404 -15.1261 34.7404 5.74155 -23.7065 -15.1261 -23.7065 -37.514 GPRESSAVG: 41673000 -33.6743 33.6841 -14.9452 38.1412 5.90061 -24.7287 -13.078 -23.6304 -37.0013 TIMING: 41673000 CPU: 4571.21, 0.00910141/step Wall: 4571.21, 0.00910141/step, 21.0521 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41673000 1885.5883 10362.8931 6868.7532 86.0460 -67728.0373 -549.0508 0.0000 0.0000 21943.3550 -27130.4525 310.0926 -49073.8075 -26968.2915 310.3498 417.3882 451.2620 311524.7159 -22.1185 -21.5917 PRESSURE: 41673500 -651.968 -82.3801 -36.8335 -82.3801 -182.736 -49.4906 -36.8335 -49.4906 9.37177 GPRESSURE: 41673500 -574.782 -2.53506 -132.053 -6.2894 -324.538 -203.174 -236.783 -127.408 123.136 PRESSAVG: 41673500 1.31412 17.5126 -26.762 17.5126 32.7642 -35.4867 -26.762 -35.4867 11.7856 GPRESSAVG: 41673500 0.624272 20.423 -25.9681 16.1673 31.8998 -36.7298 -26.2906 -36.1417 11.3248 TIMING: 41673500 CPU: 4575.75, 0.00908944/step Wall: 4575.75, 0.00908944/step, 21.0231 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41673500 1892.8446 10415.0777 6886.6402 83.9376 -67645.9353 -733.2918 0.0000 0.0000 21956.5207 -27144.2062 310.2787 -49100.7269 -26969.9141 310.2949 -275.1107 -258.7284 311598.0820 15.2880 14.6163 PRESSURE: 41674000 -337.305 161.639 -363.846 161.639 -120.265 -247.546 -363.846 -247.546 297.062 GPRESSURE: 41674000 -296.797 150.451 -267.569 333.54 -142.459 -194.729 -163.44 -146.9 342.174 PRESSAVG: 41674000 12.5926 61.7645 -70.8899 61.7645 -4.24802 -2.03507 -70.8899 -2.03507 -35.9055 GPRESSAVG: 41674000 11.0986 61.3898 -71.3478 62.0248 -2.36192 -1.01478 -71.578 -2.80976 -33.6309 TIMING: 41674000 CPU: 4580.33, 0.00916287/step Wall: 4580.33, 0.00916287/step, 21.1917 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41674000 1929.3539 10196.6733 6891.4118 88.3558 -67595.5852 -837.1195 0.0000 0.0000 21912.5046 -27414.4052 309.6567 -49326.9098 -27240.1208 309.7804 -53.5027 -32.3609 312214.0188 -9.1870 -8.2981 LDB: ============= START OF LOAD BALANCING ============== 4583.19 LDB: ============== END OF LOAD BALANCING =============== 4583.19 LDB: =============== DONE WITH MIGRATION ================ 4583.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4583.55 LDB: Largest compute 93 load 0.038358 is 12.7% of average load 0.301098 LDB: Average compute 0.011321 is 3.8% of average load 0.301098 LDB: TIME 4583.56 LOAD: AVG 0.301098 MAX 0.326591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4583.56 LOAD: AVG 0.301098 MAX 0.326591 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4583.56 LOAD: AVG 0.301098 MAX 0.318937 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4583.56 LDB: =============== DONE WITH MIGRATION ================ 4583.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41674500 5.98095 361.126 262.079 361.126 -139.935 253.019 262.079 253.019 454.984 GPRESSURE: 41674500 78.2018 398.56 206.463 486.24 -116.807 249.769 255.904 213.199 384.75 PRESSAVG: 41674500 13.1812 16.1536 -54.6829 16.1536 -53.747 22.3733 -54.6829 22.3733 21.519 GPRESSAVG: 41674500 12.6863 17.8404 -55.5034 15.4597 -50.939 24.584 -56.6413 21.1301 22.2622 TIMING: 41674500 CPU: 4584.88, 0.00909339/step Wall: 4584.88, 0.00909339/step, 21.0297 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41674500 1916.2448 10325.2333 6852.4673 83.3064 -67918.7209 -533.7979 0.0000 0.0000 21972.5612 -27302.7058 310.5054 -49275.2670 -27136.2269 309.3692 107.0098 115.3818 311340.6680 -6.3489 -5.3302 WRITING COORDINATES TO DCD FILE AT STEP 41675000 WRITING COORDINATES TO RESTART FILE AT STEP 41675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41675000 121.7 -165.159 47.2975 -165.159 480.211 125.04 47.2975 125.04 196.891 GPRESSURE: 41675000 192.044 -62.6422 192.984 -82.2438 391.937 79.8781 -76.1433 75.1781 301.146 PRESSAVG: 41675000 -42.3637 46.1524 -7.70805 46.1524 40.7196 -7.337 -7.70805 -7.337 -14.7079 GPRESSAVG: 41675000 -43.5406 49.2684 -7.01419 45.5289 42.1449 -8.9524 -7.98756 -6.73269 -13.7954 TIMING: 41675000 CPU: 4589.46, 0.00915717/step Wall: 4589.46, 0.00915716/step, 21.1759 hours remaining, 3677.804688 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: 41675000 1890.3798 10242.7400 6900.3970 85.6722 -67723.1886 -705.2006 0.0000 0.0000 21954.6801 -27354.5200 310.2527 -49309.2001 -27177.2230 310.6741 266.2676 295.0424 311170.1703 -5.4507 -5.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41675000 PRESSURE: 41675500 -314.189 306.032 13.2104 306.032 -187.703 527.604 13.2104 527.604 -432.736 GPRESSURE: 41675500 -367.393 416.554 55.704 227.491 -239.87 531.605 -37.2679 373.798 -293.751 PRESSAVG: 41675500 15.6144 55.8617 3.21269 55.8617 48.5697 -2.51993 3.21269 -2.51993 -18.1708 GPRESSAVG: 41675500 16.206 54.9732 2.69447 57.3329 49.3985 -1.58548 6.17207 -1.11255 -17.2357 TIMING: 41675500 CPU: 4593.97, 0.0090272/step Wall: 4593.97, 0.0090272/step, 20.8742 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41675500 1896.1978 10367.0784 6865.8960 72.9505 -67708.5786 -694.9387 0.0000 0.0000 21977.6936 -27223.7009 310.5779 -49201.3946 -27034.2268 310.0205 -311.5427 -300.3380 312626.9380 15.3378 16.1229 LDB: ============= START OF LOAD BALANCING ============== 4597.73 LDB: ============== END OF LOAD BALANCING =============== 4597.73 LDB: =============== DONE WITH MIGRATION ================ 4597.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4598.09 LDB: Largest compute 136 load 0.036850 is 12.2% of average load 0.302524 LDB: Average compute 0.011341 is 3.7% of average load 0.302524 LDB: TIME 4598.1 LOAD: AVG 0.302524 MAX 0.331066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4598.1 LOAD: AVG 0.302524 MAX 0.331066 PROXIES: TOTAL 1115 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4598.1 LOAD: AVG 0.302524 MAX 0.320672 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4598.1 LDB: =============== DONE WITH MIGRATION ================ 4598.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41676000 14.3097 -1.78858 -175.274 -1.78858 -294.681 144.219 -175.274 144.219 -395.568 GPRESSURE: 41676000 24.776 75.6924 -204.956 -141.553 -305.661 292.094 -211.791 -19.832 -378.153 PRESSAVG: 41676000 -23.6945 63.0269 5.4529 63.0269 37.3119 14.9946 5.4529 14.9946 10.9489 GPRESSAVG: 41676000 -24.161 61.7606 3.70481 62.8358 37.6243 17.2468 6.06559 14.0712 10.9081 TIMING: 41676000 CPU: 4598.5, 0.00906291/step Wall: 4598.5, 0.00906291/step, 20.9555 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41676000 1882.8158 10328.9506 6832.7084 80.6816 -67572.0772 -699.3690 0.0000 0.0000 22180.7256 -26965.5642 313.4470 -49146.2898 -26789.1020 311.5802 -225.3131 -219.6794 312535.4905 8.1888 8.1238 PRESSURE: 41676500 -330.548 55.4592 -277.77 55.4592 155.864 150.676 -277.77 150.676 165.993 GPRESSURE: 41676500 -264.065 -3.22692 -121.586 -206.289 125.376 -35.8528 -214.992 345.519 122.862 PRESSAVG: 41676500 32.4202 16.1541 -25.9363 16.1541 53.1395 -9.77016 -25.9363 -9.77016 0.0825042 GPRESSAVG: 41676500 34.167 13.9809 -23.4533 13.889 51.9862 -9.90866 -24.5544 -9.76492 -1.74529 TIMING: 41676500 CPU: 4603.03, 0.00905818/step Wall: 4603.03, 0.00905818/step, 20.9433 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41676500 1854.8729 10283.5582 6906.2918 80.5377 -67446.0457 -850.3747 0.0000 0.0000 22050.4209 -27120.7388 311.6056 -49171.1597 -26948.7954 310.6221 -2.8970 -5.2756 310632.9007 28.5474 28.1360 PRESSURE: 41677000 -474.595 124.526 241.68 124.526 81.5304 -454.629 241.68 -454.629 -235.789 GPRESSURE: 41677000 -392.284 -49.9274 99.1484 81.8693 115.043 -445.537 4.94789 -274.948 -251.8 PRESSAVG: 41677000 -28.3666 -40.5125 -22.3096 -40.5125 -16.5703 -43.6167 -22.3096 -43.6167 -33.4459 GPRESSAVG: 41677000 -28.1494 -39.7971 -23.9599 -40.3133 -14.458 -44.4413 -21.5383 -44.936 -34.2032 TIMING: 41677000 CPU: 4607.57, 0.00907722/step Wall: 4607.57, 0.00907722/step, 20.986 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41677000 1879.4898 10277.6956 6820.4877 80.2793 -67497.1317 -740.5093 0.0000 0.0000 21876.1680 -27303.5206 309.1432 -49179.6886 -27135.4183 310.3396 -209.6177 -176.3470 312041.1578 -26.1276 -25.6036 LDB: ============= START OF LOAD BALANCING ============== 4612.27 LDB: ============== END OF LOAD BALANCING =============== 4612.27 LDB: =============== DONE WITH MIGRATION ================ 4612.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4612.64 LDB: Largest compute 2493 load 0.037739 is 12.6% of average load 0.300098 LDB: Average compute 0.011324 is 3.8% of average load 0.300098 LDB: TIME 4612.64 LOAD: AVG 0.300098 MAX 0.330487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4612.64 LOAD: AVG 0.300098 MAX 0.330487 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4612.65 LOAD: AVG 0.300098 MAX 0.317928 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4612.65 LDB: =============== DONE WITH MIGRATION ================ 4612.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41677500 -45.2031 7.98447 -287.219 7.98447 -457.636 211.148 -287.219 211.148 82.111 GPRESSURE: 41677500 24.9209 136.904 -305.411 16.9414 -477.494 270.502 -107.489 222.114 40.1622 PRESSAVG: 41677500 8.70257 -42.5247 33.2822 -42.5247 -24.9268 52.1875 33.2822 52.1875 9.0209 GPRESSAVG: 41677500 6.66591 -42.5876 32.624 -41.1037 -24.5211 52.1548 33.613 50.5653 10.4869 TIMING: 41677500 CPU: 4612.17, 0.00920055/step Wall: 4612.17, 0.00920055/step, 21.2699 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41677500 1894.5132 10356.0663 6887.6701 71.1794 -67953.4328 -539.0829 0.0000 0.0000 21638.3862 -27644.7005 305.7830 -49283.0867 -27475.6086 309.1401 -140.2428 -137.4704 310889.7882 -2.4011 -2.4561 PRESSURE: 41678000 -305.029 166.65 -21.1617 166.65 -228.375 51.7132 -21.1617 51.7132 -128.419 GPRESSURE: 41678000 -335.006 32.3688 -12.0419 13.1012 -94.025 165.036 -152.737 -54.8359 -148.62 PRESSAVG: 41678000 29.0664 0.891138 -11.1622 0.891138 -27.8678 27.4235 -11.1622 27.4235 4.36085 GPRESSAVG: 41678000 29.936 2.69919 -11.3416 2.90923 -26.3545 26.6089 -11.8178 27.8772 1.36119 TIMING: 41678000 CPU: 4616.76, 0.00916979/step Wall: 4616.76, 0.00916979/step, 21.1975 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41678000 1862.7085 10293.6286 6903.7940 86.0078 -67608.3419 -772.0738 0.0000 0.0000 21954.4536 -27279.8233 310.2495 -49234.2768 -27101.7963 309.1160 -220.6075 -192.5504 310668.4475 1.8532 1.6476 PRESSURE: 41678500 -605.049 -207.249 281.509 -207.249 379.433 -285.793 281.509 -285.793 -598.292 GPRESSURE: 41678500 -526.068 -165.284 157.699 -155.986 240.859 -203.549 206.419 -394.312 -505.55 PRESSAVG: 41678500 -37.8834 27.8037 20.793 27.8037 15.8987 -8.95024 20.793 -8.95024 19.5384 GPRESSAVG: 41678500 -37.0885 26.4342 19.7035 28.1122 15.4044 -9.00675 20.0315 -7.14209 18.7771 TIMING: 41678500 CPU: 4621.3, 0.00907999/step Wall: 4621.3, 0.00907999/step, 20.9886 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41678500 1830.8090 10381.9710 6881.5606 88.7178 -67621.3281 -876.7615 0.0000 0.0000 21803.5807 -27511.4505 308.1174 -49315.0312 -27333.3968 308.8574 -274.6361 -263.5862 309808.7188 -0.8155 -0.9690 LDB: ============= START OF LOAD BALANCING ============== 4626.88 LDB: ============== END OF LOAD BALANCING =============== 4626.88 LDB: =============== DONE WITH MIGRATION ================ 4626.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4627.26 LDB: Largest compute 139 load 0.036636 is 12.2% of average load 0.301484 LDB: Average compute 0.011289 is 3.7% of average load 0.301484 LDB: TIME 4627.26 LOAD: AVG 0.301484 MAX 0.332521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4627.27 LOAD: AVG 0.301484 MAX 0.332521 PROXIES: TOTAL 1114 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4627.27 LOAD: AVG 0.301484 MAX 0.319298 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4627.27 LDB: =============== DONE WITH MIGRATION ================ 4627.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41679000 -128.746 245.794 82.6281 245.794 -306.943 -48.2404 82.6281 -48.2404 -40.9978 GPRESSURE: 41679000 -121.219 164.969 169.138 186.241 -273.621 40.4885 67.9498 -87.9229 29.604 PRESSAVG: 41679000 49.5026 47.9877 52.3661 47.9877 -26.527 18.305 52.3661 18.305 9.45931 GPRESSAVG: 41679000 53.1552 49.9941 51.4216 46.8404 -27.3695 18.8682 50.2574 18.1851 9.41542 TIMING: 41679000 CPU: 4625.87, 0.00914813/step Wall: 4625.87, 0.00914813/step, 21.1449 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41679000 1859.2910 10334.0520 6855.9175 84.4764 -67895.2041 -538.8349 0.0000 0.0000 21859.9445 -27440.3576 308.9139 -49300.3021 -27263.6361 309.3082 -158.8957 -121.7451 312299.8111 10.8116 11.7337 PRESSURE: 41679500 -362.522 -286.302 -33.3638 -286.302 -413.121 -59.6813 -33.3638 -59.6813 -30.465 GPRESSURE: 41679500 -315.902 -42.7147 62.8832 -56.4541 -431.919 -125.475 60.6578 -171.935 -7.38448 PRESSAVG: 41679500 -0.34541 -22.6023 -16.7438 -22.6023 30.2502 36.9608 -16.7438 36.9608 -4.14918 GPRESSAVG: 41679500 -0.892993 -22.3388 -16.1188 -21.8296 29.6886 37.0097 -16.8924 37.9213 -4.96215 TIMING: 41679500 CPU: 4630.32, 0.00888875/step Wall: 4630.32, 0.00888875/step, 20.5441 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41679500 1860.7129 10368.9871 6863.8417 83.0537 -67762.7128 -753.7840 0.0000 0.0000 21645.0958 -27694.8058 305.8778 -49339.9016 -27527.0786 308.3284 -268.7028 -251.7354 311313.6364 8.5852 7.9445 WRITING COORDINATES TO DCD FILE AT STEP 41680000 WRITING COORDINATES TO RESTART FILE AT STEP 41680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41680000 -439.463 -3.09154 38.2274 -3.09154 -345.679 -329.138 38.2274 -329.138 -751.645 GPRESSURE: 41680000 -396.899 171.347 -57.2892 296.05 -398.069 -443.588 26.4422 -41.5609 -676.46 PRESSAVG: 41680000 -83.0177 6.9978 -57.0455 6.9978 17.2665 -15.0142 -57.0455 -15.0142 -20.9437 GPRESSAVG: 41680000 -82.9025 4.96292 -57.6705 8.48653 15.9712 -16.5546 -59.4976 -14.5686 -20.6756 TIMING: 41680000 CPU: 4634.81, 0.00899393/step Wall: 4634.81, 0.00899393/step, 20.786 hours remaining, 3677.804688 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: 41680000 1891.1876 10330.0678 6894.0847 86.1180 -67850.9398 -617.7106 0.0000 0.0000 21861.9142 -27405.2780 308.9417 -49267.1922 -27227.9849 309.2816 -512.2624 -490.4760 311150.5164 -28.8983 -29.2023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41680000 PRESSURE: 41680500 -215.639 147.822 131.24 147.822 237.938 185.448 131.24 185.448 102.106 GPRESSURE: 41680500 -245.774 116.711 229.278 141.196 377.057 211.97 251.925 17.6711 30.173 PRESSAVG: 41680500 29.3333 24.0105 -36.1815 24.0105 41.6996 -31.6586 -36.1815 -31.6586 -6.67874 GPRESSAVG: 41680500 31.3203 24.0193 -35.564 23.383 42.6877 -30.7845 -36.1388 -33.1453 -5.45225 TIMING: 41680500 CPU: 4639.32, 0.00901232/step Wall: 4639.32, 0.00901232/step, 20.8272 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41680500 1978.5649 10243.3937 6850.9767 88.7150 -67675.0579 -688.4592 0.0000 0.0000 21812.8088 -27389.0581 308.2478 -49201.8668 -27209.3627 309.9120 41.4684 53.8186 310337.8419 21.4514 22.8519 LDB: ============= START OF LOAD BALANCING ============== 4641.27 LDB: ============== END OF LOAD BALANCING =============== 4641.27 LDB: =============== DONE WITH MIGRATION ================ 4641.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4641.63 LDB: Largest compute 130 load 0.037641 is 12.5% of average load 0.301568 LDB: Average compute 0.011360 is 3.8% of average load 0.301568 LDB: TIME 4641.63 LOAD: AVG 0.301568 MAX 0.326022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4641.63 LOAD: AVG 0.301568 MAX 0.326022 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4641.63 LOAD: AVG 0.301568 MAX 0.319651 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4641.64 LDB: =============== DONE WITH MIGRATION ================ 4641.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41681000 -78.4071 325.185 -67.4535 325.185 240.702 34.5217 -67.4535 34.5217 393.904 GPRESSURE: 41681000 -61.6886 76.2468 68.7198 96.9712 202.52 -173.926 37.8394 -16.0608 453.786 PRESSAVG: 41681000 36.4669 -28.7911 17.162 -28.7911 22.0448 -88.5652 17.162 -88.5652 -9.97949 GPRESSAVG: 41681000 38.2692 -26.0162 18.3517 -29.4158 21.1898 -90.5912 16.5996 -92.0499 -11.6035 TIMING: 41681000 CPU: 4643.82, 0.00900435/step Wall: 4643.82, 0.00900435/step, 20.8076 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41681000 1858.9394 10286.0252 6849.6161 80.4722 -67876.1774 -617.4558 0.0000 0.0000 21841.5590 -27577.0213 308.6541 -49418.5803 -27394.1956 308.4944 185.3995 198.2056 311549.3340 16.1774 15.9518 PRESSURE: 41681500 -730.489 33.7614 96.5479 33.7614 -113.296 84.929 96.5479 84.929 -319.522 GPRESSURE: 41681500 -678.428 3.79554 4.23559 -155.575 -163.61 89.5381 106.714 152.992 -305.144 PRESSAVG: 41681500 -65.1428 -74.4595 8.50482 -74.4595 31.5431 32.1915 8.50482 32.1915 14.311 GPRESSAVG: 41681500 -63.434 -75.2943 10.6502 -74.7469 33.4726 34.9758 8.08766 33.6112 15.2068 TIMING: 41681500 CPU: 4648.29, 0.00894516/step Wall: 4648.29, 0.00894516/step, 20.6695 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41681500 1889.3744 10452.4678 6926.2103 87.2732 -67698.4188 -729.6994 0.0000 0.0000 21774.1521 -27298.6404 307.7015 -49072.7924 -27137.7155 309.6406 -387.7692 -382.3941 312486.9159 -6.4296 -4.9182 PRESSURE: 41682000 85.3474 -160.873 -132.317 -160.873 201.433 290.683 -132.317 290.683 483.784 GPRESSURE: 41682000 128.378 -24.1686 -74.2435 -261.637 204.635 328.554 -237.537 278.336 441.401 PRESSAVG: 41682000 -74.3989 -45.7599 34.4288 -45.7599 16.5989 -80.0572 34.4288 -80.0572 2.04513 GPRESSAVG: 41682000 -74.362 -45.4222 36.2839 -46.2824 15.4837 -80.6944 35.8745 -81.4245 0.572135 TIMING: 41682000 CPU: 4652.78, 0.00896476/step Wall: 4652.78, 0.00896476/step, 20.7136 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41682000 1855.2396 10416.6442 6880.0470 82.5624 -67796.5384 -575.8254 0.0000 0.0000 21939.2925 -27198.5781 310.0352 -49137.8706 -27035.7724 309.5602 256.8548 258.1381 311436.1741 -18.5850 -19.4354 LDB: ============= START OF LOAD BALANCING ============== 4655.61 LDB: ============== END OF LOAD BALANCING =============== 4655.61 LDB: =============== DONE WITH MIGRATION ================ 4655.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4655.97 LDB: Largest compute 2529 load 0.037115 is 12.3% of average load 0.301725 LDB: Average compute 0.011330 is 3.8% of average load 0.301725 LDB: TIME 4655.98 LOAD: AVG 0.301725 MAX 0.323711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4655.98 LOAD: AVG 0.301725 MAX 0.323711 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4655.98 LOAD: AVG 0.301725 MAX 0.319426 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4655.98 LDB: =============== DONE WITH MIGRATION ================ 4655.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41682500 364.457 -61.7352 261.504 -61.7352 136.172 -10.2436 261.504 -10.2436 444.149 GPRESSURE: 41682500 386.712 -114.996 294.812 -189.979 255.308 -6.96598 -21.1184 174.297 331.706 PRESSAVG: 41682500 -23.2983 45.7844 22.6943 45.7844 53.8502 27.8438 22.6943 27.8438 14.7349 GPRESSAVG: 41682500 -22.4734 46.3044 22.0876 43.4342 52.6574 27.0997 21.0641 28.0807 13.9557 TIMING: 41682500 CPU: 4657.27, 0.00899395/step Wall: 4657.27, 0.00899395/step, 20.7798 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41682500 1826.0045 10470.3766 6908.7466 84.1696 -67382.2958 -809.1363 0.0000 0.0000 22078.4084 -26823.7264 312.0011 -48902.1348 -26639.8129 311.0015 314.9261 324.5753 311653.3713 15.0956 14.7132 PRESSURE: 41683000 -98.5458 -139.484 -360.684 -139.484 -530.763 537.091 -360.684 537.091 177.167 GPRESSURE: 41683000 9.83039 -118.59 -392.029 -183.326 -386.081 519.089 -276.041 361.248 29.2267 PRESSAVG: 41683000 16.1898 -51.5446 10.4246 -51.5446 6.74204 24.08 10.4246 24.08 -37.2012 GPRESSAVG: 41683000 15.0623 -53.4709 10.466 -51.2945 6.63846 21.1411 9.374 25.9469 -35.8234 TIMING: 41683000 CPU: 4661.8, 0.00905058/step Wall: 4661.8, 0.00905058/step, 20.9094 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41683000 1897.9190 10388.1142 6859.7397 89.8012 -67748.6469 -577.1131 0.0000 0.0000 22006.9634 -27083.2226 310.9915 -49090.1860 -26910.7069 311.9879 -150.7138 -115.6747 311715.6531 -4.7564 -4.7076 PRESSURE: 41683500 119.871 191.153 181.842 191.153 121.374 -34.8843 181.842 -34.8843 -107.034 GPRESSURE: 41683500 274.786 -38.9212 58.1794 93.7388 104.865 35.1061 285.18 -93.6637 -224.224 PRESSAVG: 41683500 11.8245 11.3494 -4.19756 11.3494 12.6026 46.6399 -4.19756 46.6399 -15.7291 GPRESSAVG: 41683500 11.6296 11.5154 -4.73398 11.9331 12.9405 45.1562 -5.22049 43.6154 -16.5181 TIMING: 41683500 CPU: 4666.29, 0.00898033/step Wall: 4666.29, 0.00898033/step, 20.7458 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41683500 1877.9171 10372.8337 6862.8167 85.7607 -67737.4304 -583.9253 0.0000 0.0000 22118.0847 -27003.9428 312.5618 -49122.0275 -26830.3675 310.8774 44.7370 51.8091 310921.5601 2.8993 2.6840 LDB: ============= START OF LOAD BALANCING ============== 4670.04 LDB: ============== END OF LOAD BALANCING =============== 4670.04 LDB: =============== DONE WITH MIGRATION ================ 4670.04 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4670.4 LDB: Largest compute 107 load 0.038827 is 12.9% of average load 0.300752 LDB: Average compute 0.011302 is 3.8% of average load 0.300752 LDB: TIME 4670.4 LOAD: AVG 0.300752 MAX 0.329745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4670.4 LOAD: AVG 0.300752 MAX 0.329745 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4670.4 LOAD: AVG 0.300752 MAX 0.318583 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4670.41 LDB: =============== DONE WITH MIGRATION ================ 4670.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 41684000 512.861 -368.964 97.6798 -368.964 -181.233 122.645 97.6798 122.645 151.071 GPRESSURE: 41684000 417.489 -282.644 15.6201 -389.815 -77.2823 69.085 -3.96354 154.633 199.125 PRESSAVG: 41684000 -16.8572 4.55744 23.1196 4.55744 -11.0684 -24.5788 23.1196 -24.5788 -8.53007 GPRESSAVG: 41684000 -15.8213 3.34138 23.5278 4.52138 -12.8644 -24.43 22.8526 -24.3953 -7.93941 TIMING: 41684000 CPU: 4670.79, 0.00901072/step Wall: 4670.79, 0.00901072/step, 20.8148 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41684000 1847.4145 10299.2897 6950.9519 86.5172 -67734.4295 -528.1440 0.0000 0.0000 22017.0721 -27061.3280 311.1344 -49078.4001 -26884.3460 311.7032 160.8998 179.7774 310931.5903 -12.1519 -12.2084 PRESSURE: 41684500 -474.239 -10.4007 -134.797 -10.4007 95.3473 -419.346 -134.797 -419.346 -488.931 GPRESSURE: 41684500 -486.17 47.9802 -130.859 29.9034 90.9847 -339.257 -38.195 -234.7 -489.041 PRESSAVG: 41684500 -24.7292 4.02864 -71.8589 4.02864 -8.46574 -33.1004 -71.8589 -33.1004 2.03379 GPRESSAVG: 41684500 -25.8731 4.35817 -71.8487 3.26628 -8.06424 -34.2219 -70.3063 -32.4628 2.61579 TIMING: 41684500 CPU: 4675.29, 0.00900159/step Wall: 4675.29, 0.00900159/step, 20.7924 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41684500 1946.0336 10305.7970 6851.2055 72.7671 -67727.6747 -538.4545 0.0000 0.0000 21985.0619 -27105.2641 310.6820 -49090.3260 -26924.7894 311.3228 -289.2742 -294.7422 311129.4144 -10.3871 -10.4405 WRITING COORDINATES TO DCD FILE AT STEP 41685000 WRITING COORDINATES TO RESTART FILE AT STEP 41685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41685000 104.698 263.062 -87.3104 263.062 184.757 332.124 -87.3104 332.124 -140.77 GPRESSURE: 41685000 -99.1268 386.06 -99.4111 522.926 313.138 339.842 -108.429 224.759 -38.6087 PRESSAVG: 41685000 -14.5592 13.7113 -36.8844 13.7113 32.2992 0.224726 -36.8844 0.224726 -5.11661 GPRESSAVG: 41685000 -16.2059 13.464 -35.1137 13.4901 32.3854 -0.225777 -36.2679 0.357624 -4.27004 TIMING: 41685000 CPU: 4679.77, 0.00895396/step Wall: 4679.77, 0.00895396/step, 20.6812 hours remaining, 3677.804688 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: 41685000 1854.0119 10293.9383 6843.1340 81.5199 -67897.5511 -585.3462 0.0000 0.0000 21820.2605 -27590.0328 308.3531 -49410.2932 -27417.6379 309.4925 49.5616 58.4674 310712.0242 4.2078 3.9698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41685000 LDB: ============= START OF LOAD BALANCING ============== 4684.4 LDB: ============== END OF LOAD BALANCING =============== 4684.41 LDB: =============== DONE WITH MIGRATION ================ 4684.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4684.77 LDB: Largest compute 2793 load 0.038940 is 12.9% of average load 0.301383 LDB: Average compute 0.011346 is 3.8% of average load 0.301383 LDB: TIME 4684.77 LOAD: AVG 0.301383 MAX 0.325544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4684.77 LOAD: AVG 0.301383 MAX 0.325544 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4684.77 LOAD: AVG 0.301383 MAX 0.31943 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4684.78 LDB: =============== DONE WITH MIGRATION ================ 4684.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 41685500 -367.632 -271.845 -534.397 -271.845 -293.556 -97.0899 -534.397 -97.0899 526.199 GPRESSURE: 41685500 -199.877 -20.3424 -609.886 -263.553 -280.363 -40.8771 -322.364 -25.2684 450.453 PRESSAVG: 41685500 -30.1117 30.2324 -34.4894 30.2324 10.2068 -5.81538 -34.4894 -5.81538 -27.1421 GPRESSAVG: 41685500 -31.0795 32.1428 -35.3727 30.2129 10.186 -5.83599 -32.5623 -6.00889 -27.7824 TIMING: 41685500 CPU: 4684.28, 0.00900774/step Wall: 4684.28, 0.00900774/step, 20.8041 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41685500 1836.8433 10177.4020 6846.6607 77.1451 -67750.0003 -684.5611 0.0000 0.0000 21766.3700 -27730.1402 307.5916 -49496.5103 -27562.8260 307.0757 -44.9963 -9.9289 310009.8591 -15.6823 -16.2253 PRESSURE: 41686000 -480.103 -153.371 101.964 -153.371 -585.6 93.7917 101.964 93.7917 -702.635 GPRESSURE: 41686000 -489.357 -81.7188 139.138 -154.749 -509.039 -40.8646 -48.0941 -77.2837 -695.283 PRESSAVG: 41686000 -50.1443 -2.37484 -2.27797 -2.37484 9.89452 -42.9531 -2.27797 -42.9531 22.6614 GPRESSAVG: 41686000 -49.967 -4.06066 -2.85054 -3.11727 10.3655 -40.9257 -4.03456 -43.3298 23.8461 TIMING: 41686000 CPU: 4688.78, 0.00900413/step Wall: 4688.78, 0.00900413/step, 20.7945 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41686000 1906.4113 10240.3959 6857.6006 86.0698 -67569.0095 -854.8487 0.0000 0.0000 21745.5926 -27587.7880 307.2979 -49333.3806 -27417.6180 307.7285 -589.4458 -564.5598 311393.1894 -5.8628 -5.2518 PRESSURE: 41686500 -38.1479 -132.558 -92.557 -132.558 -329.814 126.271 -92.557 126.271 -35.5426 GPRESSURE: 41686500 -86.6651 -125.677 -234.964 -50.9193 -225.99 319.549 96.5029 -88.9124 -46.5953 PRESSAVG: 41686500 -9.90016 67.7848 26.1355 67.7848 67.2707 -88.8653 26.1355 -88.8653 13.5322 GPRESSAVG: 41686500 -10.7 67.4063 26.845 66.5113 64.7704 -90.7731 25.6792 -88.0317 15.0599 TIMING: 41686500 CPU: 4693.29, 0.00902021/step Wall: 4693.29, 0.0090202/step, 20.8304 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41686500 1893.4145 10464.7447 6879.6346 100.6019 -67694.5267 -705.5478 0.0000 0.0000 21988.1840 -27073.4948 310.7261 -49061.6788 -26904.1383 310.0215 -134.5015 -119.7501 310573.7274 23.6343 23.0435 LDB: ============= START OF LOAD BALANCING ============== 4698.84 LDB: ============== END OF LOAD BALANCING =============== 4698.84 LDB: =============== DONE WITH MIGRATION ================ 4698.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4699.2 LDB: Largest compute 136 load 0.039227 is 13.0% of average load 0.301616 LDB: Average compute 0.011321 is 3.8% of average load 0.301616 LDB: TIME 4699.2 LOAD: AVG 0.301616 MAX 0.325106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4699.21 LOAD: AVG 0.301616 MAX 0.325106 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4699.21 LOAD: AVG 0.301616 MAX 0.319618 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4699.21 LDB: =============== DONE WITH MIGRATION ================ 4699.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41687000 302.962 -273.87 3.98593 -273.87 635.031 384.798 3.98593 384.798 68.3981 GPRESSURE: 41687000 334.709 -245.915 91.7774 -133.342 772.853 331.935 -45.7378 327.469 9.62849 PRESSAVG: 41687000 -38.831 33.1267 1.84589 33.1267 70.7056 29.1489 1.84589 29.1489 -6.66762 GPRESSAVG: 41687000 -40.093 33.6441 1.95476 31.7877 71.0416 28.9046 1.43214 29.6829 -6.76384 TIMING: 41687000 CPU: 4697.81, 0.00904819/step Wall: 4697.81, 0.00904819/step, 20.8938 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41687000 1866.4418 10331.3097 6925.0926 79.1003 -67948.6063 -571.7729 0.0000 0.0000 21951.8275 -27366.6073 310.2124 -49318.4348 -27193.9097 310.6119 335.4638 372.3968 310650.2635 8.4023 8.0616 PRESSURE: 41687500 -487.084 -169.414 -204.189 -169.414 -91.8492 324.769 -204.189 324.769 -228.117 GPRESSURE: 41687500 -374.405 -101.771 44.5998 -15.766 -255.844 244.707 -288.626 186.891 -99.6257 PRESSAVG: 41687500 -22.4475 62.8603 7.55379 62.8603 1.90465 20.9112 7.55379 20.9112 3.36265 GPRESSAVG: 41687500 -21.9553 66.9847 8.19348 60.9942 2.7259 19.481 6.89442 21.5638 4.71288 TIMING: 41687500 CPU: 4702.36, 0.00908666/step Wall: 4702.36, 0.00908666/step, 20.9814 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41687500 1921.9945 10397.5604 6941.1919 90.9672 -67581.5861 -798.4021 0.0000 0.0000 22037.8886 -26990.3855 311.4285 -49028.2741 -26813.7170 311.2565 -269.0168 -243.2914 311581.4885 -5.7267 -4.8389 PRESSURE: 41688000 781.955 171.147 26.1281 171.147 173.14 -82.1418 26.1281 -82.1418 6.17769 GPRESSURE: 41688000 684.822 210.25 -101.21 -6.93112 189.291 1.25089 138.758 -219.916 162.259 PRESSAVG: 41688000 59.594 -10.3987 -27.5681 -10.3987 -69.9569 19.2441 -27.5681 19.2441 4.65099 GPRESSAVG: 41688000 58.4459 -12.2401 -27.9332 -9.51606 -67.6277 19.0967 -25.8643 18.7068 3.44925 TIMING: 41688000 CPU: 4706.89, 0.00906401/step Wall: 4706.89, 0.00906401/step, 20.9278 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41688000 1919.9326 10366.3565 6933.5606 85.9668 -67931.3561 -435.5431 0.0000 0.0000 21903.8896 -27157.1930 309.5349 -49061.0826 -26984.4411 310.9648 320.4239 345.4571 310602.9078 -1.9039 -1.9109 PRESSURE: 41688500 -36.8025 -56.2858 -130.01 -56.2858 -212.359 331.427 -130.01 331.427 158.377 GPRESSURE: 41688500 -138.87 -64.4391 -54.5289 -127.794 57.4848 360.564 -263.105 91.733 51.5789 PRESSAVG: 41688500 53.3228 76.704 19.4103 76.704 -3.99529 35.7766 19.4103 35.7766 15.8379 GPRESSAVG: 41688500 54.2403 78.136 20.0767 75.1729 -3.93252 37.6211 17.6 36.7231 15.9288 TIMING: 41688500 CPU: 4711.43, 0.00908881/step Wall: 4711.43, 0.00908881/step, 20.9838 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41688500 1867.8518 10436.7562 6923.4799 85.7800 -67717.2378 -572.2961 0.0000 0.0000 21870.0365 -27105.6295 309.0565 -48975.6660 -26927.2456 310.3175 -30.2616 -9.9354 312164.3558 21.7218 22.0789 LDB: ============= START OF LOAD BALANCING ============== 4713.38 LDB: ============== END OF LOAD BALANCING =============== 4713.38 LDB: =============== DONE WITH MIGRATION ================ 4713.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4713.75 LDB: Largest compute 90 load 0.038071 is 12.6% of average load 0.301010 LDB: Average compute 0.011306 is 3.8% of average load 0.301010 LDB: TIME 4713.75 LOAD: AVG 0.30101 MAX 0.326917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4713.75 LOAD: AVG 0.30101 MAX 0.326917 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4713.75 LOAD: AVG 0.30101 MAX 0.318664 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4713.76 LDB: =============== DONE WITH MIGRATION ================ 4713.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41689000 26.3581 -23.0687 -118.989 -23.0687 24.8631 346.558 -118.989 346.558 -253.717 GPRESSURE: 41689000 46.512 71.4406 -51.9328 11.4112 -39.9376 223.748 -105.419 460.997 -144.127 PRESSAVG: 41689000 -10.4728 30.4925 32.0891 30.4925 -16.62 56.7333 32.0891 56.7333 -7.53347 GPRESSAVG: 41689000 -10.8426 27.3409 29.0776 30.1115 -15.3191 58.4815 32.9208 57.2866 -7.22456 TIMING: 41689000 CPU: 4715.95, 0.0090314/step Wall: 4715.95, 0.0090314/step, 20.85 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41689000 1864.1070 10223.3637 6949.3104 73.1446 -68077.6451 -323.7061 0.0000 0.0000 22112.7541 -27178.6714 312.4865 -49291.4255 -26995.4566 309.8851 -67.4987 -45.8508 311695.2992 -11.5421 -11.1288 PRESSURE: 41689500 545.322 -91.9521 -38.6975 -91.9521 97.1657 -56.2261 -38.6975 -56.2261 314.241 GPRESSURE: 41689500 661.729 -155.311 -49.38 -182.207 137.806 145.562 159.851 -11.2029 201.895 PRESSAVG: 41689500 35.1968 -4.8289 2.22766 -4.8289 0.592465 8.23395 2.22766 8.23395 21.7573 GPRESSAVG: 41689500 36.1493 -4.37105 2.33253 -6.80645 0.921736 8.79121 1.15373 9.45458 20.9277 TIMING: 41689500 CPU: 4720.42, 0.00895419/step Wall: 4720.42, 0.00895419/step, 20.6705 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41689500 1823.7030 10502.6648 6934.3216 81.1790 -67604.8327 -699.5145 0.0000 0.0000 22098.3643 -26864.1145 312.2831 -48962.4788 -26695.7355 311.8335 318.9095 333.8101 311570.4224 19.1822 19.3329 WRITING COORDINATES TO DCD FILE AT STEP 41690000 WRITING COORDINATES TO RESTART FILE AT STEP 41690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41690000 -208.74 128.598 35.6576 128.598 -15.0291 154.46 35.6576 154.46 197.5 GPRESSURE: 41690000 -156.933 164.124 26.0158 212.064 -3.1659 315.836 84.7823 165.827 247.316 PRESSAVG: 41690000 48.8246 -19.9911 1.80912 -19.9911 -12.2269 66.3162 1.80912 66.3162 40.6908 GPRESSAVG: 41690000 48.6353 -17.9436 2.04996 -20.098 -13.3226 66.2798 3.75146 66.8724 39.7701 TIMING: 41690000 CPU: 4724.93, 0.00901519/step Wall: 4724.93, 0.00901519/step, 20.8101 hours remaining, 3677.804688 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: 41690000 1907.9967 10530.5042 6890.2262 100.9583 -67957.8408 -556.7870 0.0000 0.0000 22145.4457 -26939.4968 312.9485 -49084.9425 -26769.0999 312.8500 -8.7564 29.0725 311475.6311 25.7628 25.0276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41690000 LDB: ============= START OF LOAD BALANCING ============== 4727.78 LDB: ============== END OF LOAD BALANCING =============== 4727.78 LDB: =============== DONE WITH MIGRATION ================ 4727.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4728.15 LDB: Largest compute 2505 load 0.039068 is 12.9% of average load 0.302768 LDB: Average compute 0.011346 is 3.7% of average load 0.302768 LDB: TIME 4728.15 LOAD: AVG 0.302768 MAX 0.330791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4728.15 LOAD: AVG 0.302768 MAX 0.330791 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4728.16 LOAD: AVG 0.302768 MAX 0.320841 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4728.16 LDB: =============== DONE WITH MIGRATION ================ 4728.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41690500 64.7002 -130.853 14.1181 -130.853 78.3676 101.277 14.1181 101.277 252.637 GPRESSURE: 41690500 158.499 -234.238 -103.628 -101.473 212.111 70.1163 136.861 -22.3998 106.923 PRESSAVG: 41690500 -33.3344 -21.8176 7.85634 -21.8176 9.69679 -7.43251 7.85634 -7.43251 17.2386 GPRESSAVG: 41690500 -34.2138 -22.6748 8.33464 -20.1305 10.7442 -8.68112 6.9073 -7.30504 16.0965 TIMING: 41690500 CPU: 4729.45, 0.00903581/step Wall: 4729.45, 0.00903581/step, 20.8564 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41690500 1846.5878 10484.1205 6892.9330 102.7505 -67666.5956 -725.2605 0.0000 0.0000 21913.9697 -27151.4947 309.6774 -49065.4644 -26985.0657 311.5668 131.9016 159.1776 310483.1446 -2.1330 -2.4577 PRESSURE: 41691000 356.038 -200.585 244.142 -200.585 929.056 -49.2199 244.142 -49.2199 687.431 GPRESSURE: 41691000 448.337 -203.174 115.386 -94.0773 846.795 -244.434 256.669 -67.537 757.868 PRESSAVG: 41691000 -0.132931 10.6511 -42.8628 10.6511 36.4765 11.9261 -42.8628 11.9261 11.807 GPRESSAVG: 41691000 0.0748037 10.8542 -42.7852 10.2362 35.6165 10.7235 -44.8094 11.0671 12.2752 TIMING: 41691000 CPU: 4733.94, 0.00898824/step Wall: 4733.94, 0.00898824/step, 20.7453 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41691000 1936.3651 10418.3351 6924.7402 82.9863 -68028.2859 -455.2566 0.0000 0.0000 22145.0484 -26976.0672 312.9429 -49121.1157 -26807.2260 311.0997 657.5084 684.3333 309803.1001 16.0502 15.9888 PRESSURE: 41691500 169.757 61.284 -262.024 61.284 452.036 -235.608 -262.024 -235.608 1.34351 GPRESSURE: 41691500 219.838 -115.974 -379.504 174.806 272.253 -206.985 -132.561 -180.386 159.668 PRESSAVG: 41691500 -36.2334 37.0219 -71.0799 37.0219 34.3311 48.8221 -71.0799 48.8221 -8.84381 GPRESSAVG: 41691500 -37.1304 38.1662 -72.5289 36.9733 35.994 48.4506 -71.2993 49.0249 -8.08581 TIMING: 41691500 CPU: 4738.43, 0.00897087/step Wall: 4738.43, 0.00897087/step, 20.704 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41691500 1880.8682 10236.5415 6923.6437 82.8885 -68041.2883 -425.2199 0.0000 0.0000 22056.8038 -27285.7625 311.6958 -49342.5662 -27113.7967 311.1303 207.7122 217.2529 312138.3890 -3.5820 -3.0741 LDB: ============= START OF LOAD BALANCING ============== 4742.18 LDB: ============== END OF LOAD BALANCING =============== 4742.18 LDB: =============== DONE WITH MIGRATION ================ 4742.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4742.54 LDB: Largest compute 2505 load 0.037307 is 12.4% of average load 0.301664 LDB: Average compute 0.011307 is 3.7% of average load 0.301664 LDB: TIME 4742.55 LOAD: AVG 0.301664 MAX 0.324509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4742.55 LOAD: AVG 0.301664 MAX 0.324509 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4742.55 LOAD: AVG 0.301664 MAX 0.318943 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4742.55 LDB: =============== DONE WITH MIGRATION ================ 4742.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 41692000 137.484 153.06 -424.703 153.06 -419.152 -221.462 -424.703 -221.462 -679.009 GPRESSURE: 41692000 114.888 136.571 -285.802 307.934 -106.245 -8.76852 -412.645 -279.562 -843.081 PRESSAVG: 41692000 -9.5409 21.5041 -98.0318 21.5041 54.1757 -27.2313 -98.0318 -27.2313 -21.0035 GPRESSAVG: 41692000 -10.1722 20.1244 -96.7173 22.6668 56.6791 -26.271 -99.0731 -26.6389 -20.6632 TIMING: 41692000 CPU: 4742.94, 0.00903116/step Wall: 4742.94, 0.00903116/step, 20.8419 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41692000 1867.2666 10327.4794 6916.4527 102.7865 -67930.3151 -459.0439 0.0000 0.0000 21964.7863 -27210.5874 310.3955 -49175.3737 -27033.1962 310.9984 -320.2256 -278.1462 310282.6361 7.8771 8.6145 PRESSURE: 41692500 -460.659 118.92 33.4383 118.92 -868.952 4.1578 33.4383 4.1578 30.9341 GPRESSURE: 41692500 -445.739 130.237 -102.105 20.1138 -720.902 -37.2847 280.759 -30.1366 -51.6207 PRESSAVG: 41692500 -38.0186 5.24557 -90.8904 5.24557 48.0685 19.1491 -90.8904 19.1491 27.4604 GPRESSAVG: 41692500 -38.4717 5.86977 -91.3938 3.23347 49.9066 18.7054 -90.741 20.833 26.7668 TIMING: 41692500 CPU: 4747.44, 0.00899126/step Wall: 4747.44, 0.00899126/step, 20.7486 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41692500 1848.3158 10274.9337 6911.7925 82.5917 -67756.9900 -645.4727 0.0000 0.0000 21936.2930 -27348.5360 309.9928 -49284.8290 -27174.6115 309.6945 -432.8922 -406.0871 310528.7946 12.5034 12.7339 PRESSURE: 41693000 -8.22925 -13.3644 368.204 -13.3644 -465.106 155.683 368.204 155.683 -157.802 GPRESSURE: 41693000 -37.1548 27.8386 374.831 104.409 -361.982 206.436 250.574 315.813 -99.8834 PRESSAVG: 41693000 -68.0571 -9.33635 -119.603 -9.33635 24.0715 -9.26939 -119.603 -9.26939 -16.2969 GPRESSAVG: 41693000 -67.7284 -9.45215 -120.309 -9.99674 24.0645 -10.5696 -118.602 -9.82892 -15.9469 TIMING: 41693000 CPU: 4751.94, 0.00900534/step Wall: 4751.94, 0.00900534/step, 20.7798 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41693000 1847.6273 10326.9377 6881.7530 78.1145 -67557.7731 -736.4894 0.0000 0.0000 21831.1122 -27328.7179 308.5065 -49159.8301 -27152.2808 309.7602 -210.3792 -166.3400 311448.6619 -20.0942 -19.8703 LDB: ============= START OF LOAD BALANCING ============== 4756.59 LDB: ============== END OF LOAD BALANCING =============== 4756.59 LDB: =============== DONE WITH MIGRATION ================ 4756.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4756.95 LDB: Largest compute 2505 load 0.039602 is 13.0% of average load 0.303512 LDB: Average compute 0.011371 is 3.7% of average load 0.303512 LDB: TIME 4756.96 LOAD: AVG 0.303512 MAX 0.329818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4756.96 LOAD: AVG 0.303512 MAX 0.329818 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4756.96 LOAD: AVG 0.303512 MAX 0.321527 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4756.96 LDB: =============== DONE WITH MIGRATION ================ 4756.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41693500 368.65 -290.736 -269.984 -290.736 236.191 -101.6 -269.984 -101.6 -100.711 GPRESSURE: 41693500 447.312 -327.126 -197.591 -391.192 113.653 -134.647 -160.661 -103.881 7.66256 PRESSAVG: 41693500 2.38675 -54.3485 -56.7871 -54.3485 63.9735 -39.9835 -56.7871 -39.9835 -2.44005 GPRESSAVG: 41693500 2.05376 -54.0886 -56.2148 -53.9128 63.6271 -39.2537 -56.2132 -37.309 -1.53407 TIMING: 41693500 CPU: 4756.47, 0.00904806/step Wall: 4756.47, 0.00904806/step, 20.8772 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41693500 1906.5670 10256.0887 6956.5012 71.0238 -67721.9241 -681.2476 0.0000 0.0000 21763.1994 -27449.7916 307.5468 -49212.9910 -27286.4838 309.6433 168.0434 189.5426 310736.5677 21.3067 21.3823 PRESSURE: 41694000 -832.335 -48.7684 208.684 -48.7684 -270.034 -306.669 208.684 -306.669 -618.976 GPRESSURE: 41694000 -740.88 42.8461 360.228 -24.2209 -328.419 -233.087 19.7636 -399.678 -542.379 PRESSAVG: 41694000 -18.6264 64.5068 -11.6278 64.5068 48.0324 -32.4702 -11.6278 -32.4702 -0.650184 GPRESSAVG: 41694000 -16.6385 64.7767 -11.4734 66.3689 48.5479 -33.0372 -12.8636 -32.6694 -0.517571 TIMING: 41694000 CPU: 4760.93, 0.0089285/step Wall: 4760.93, 0.0089285/step, 20.6 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41694000 1862.5038 10330.3708 6862.4072 82.7517 -67525.7915 -765.0664 0.0000 0.0000 21903.2161 -27249.6084 309.5254 -49152.8245 -27071.6622 309.4933 -573.7819 -537.2258 311156.0250 9.5853 10.4640 PRESSURE: 41694500 -109.883 21.7608 189.549 21.7608 362.821 -32.6854 189.549 -32.6854 -115.035 GPRESSURE: 41694500 -151.608 226.915 239.207 7.45408 473.633 -56.0897 170.154 143.841 -142.969 PRESSAVG: 41694500 -19.8647 83.5433 20.6214 83.5433 14.4989 -31.6324 20.6214 -31.6324 -7.51299 GPRESSAVG: 41694500 -21.3438 84.6532 21.7876 81.8414 16.448 -31.1967 20.7804 -33.7607 -7.6559 TIMING: 41694500 CPU: 4765.39, 0.00892286/step Wall: 4765.39, 0.00892286/step, 20.5858 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41694500 1824.6445 10282.0591 6890.9952 81.9927 -67832.4240 -497.1381 0.0000 0.0000 21931.4527 -27318.4179 309.9244 -49249.8706 -27141.4642 310.7236 45.9678 59.6853 312467.7958 -4.2929 -4.1839 LDB: ============= START OF LOAD BALANCING ============== 4770.91 LDB: ============== END OF LOAD BALANCING =============== 4770.91 LDB: =============== DONE WITH MIGRATION ================ 4770.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4771.27 LDB: Largest compute 2529 load 0.039374 is 13.1% of average load 0.301682 LDB: Average compute 0.011370 is 3.8% of average load 0.301682 LDB: TIME 4771.28 LOAD: AVG 0.301682 MAX 0.320489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4771.28 LOAD: AVG 0.301682 MAX 0.320489 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4771.28 LOAD: AVG 0.301682 MAX 0.319021 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4771.28 LDB: =============== DONE WITH MIGRATION ================ 4771.28 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41695000 WRITING COORDINATES TO RESTART FILE AT STEP 41695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41695000 -170.626 -175.842 258.381 -175.842 -114.032 170.297 258.381 170.297 -582.923 GPRESSURE: 41695000 -66.8177 36.5756 77.2496 53.2573 -144.634 116.933 206.63 195.941 -620.648 PRESSAVG: 41695000 47.4034 -87.0505 55.1728 -87.0505 20.8672 35.7151 55.1728 35.7151 -28.6959 GPRESSAVG: 41695000 48.1531 -88.2669 53.1033 -86.9409 19.422 36.4807 54.9504 34.5615 -29.4755 TIMING: 41695000 CPU: 4769.89, 0.00899609/step Wall: 4769.89, 0.00899609/step, 20.7535 hours remaining, 3677.804688 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: 41695000 1926.6297 10287.2098 6907.0949 77.1320 -68072.1769 -343.2804 0.0000 0.0000 22084.9716 -27132.4192 312.0939 -49217.3908 -26957.1610 310.4483 -289.1936 -277.3665 311179.4642 13.1916 12.6998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41695000 PRESSURE: 41695500 -105.814 -270.289 118.655 -270.289 -327.639 274.302 118.655 274.302 -359.922 GPRESSURE: 41695500 -51.7693 -270.244 76.5075 -485.427 -392.792 64.6414 16.6992 272.12 -308.814 PRESSAVG: 41695500 -14.1417 -13.8254 -0.578411 -13.8254 47.6079 35.3977 -0.578411 35.3977 40.2152 GPRESSAVG: 41695500 -13.9304 -14.3663 0.392245 -16.0953 47.3775 33.3872 -1.02634 34.0748 40.611 TIMING: 41695500 CPU: 4774.38, 0.00897614/step Wall: 4774.38, 0.00897614/step, 20.7062 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41695500 1902.5883 10241.1559 6914.6230 86.1263 -67861.7565 -482.7373 0.0000 0.0000 21982.2823 -27217.7181 310.6427 -49200.0004 -27045.5649 311.1173 -264.4581 -251.1252 311212.2329 24.5604 24.6860 PRESSURE: 41696000 -444.194 228.95 36.2974 228.95 -188.257 13.1319 36.2974 13.1319 472.388 GPRESSURE: 41696000 -364.483 40.2086 80.1906 -32.0552 -120.746 49.9898 205.753 109.137 424.514 PRESSAVG: 41696000 -28.6147 -1.20817 -12.56 -1.20817 63.8341 -6.36347 -12.56 -6.36347 -25.8427 GPRESSAVG: 41696000 -29.1349 -3.0478 -12.3452 -2.16739 64.3969 -4.62595 -13.0017 -7.75825 -26.643 TIMING: 41696000 CPU: 4778.87, 0.00897699/step Wall: 4778.87, 0.00897699/step, 20.7069 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41696000 1926.1458 10460.2290 6969.9294 87.8533 -67715.7557 -545.5113 0.0000 0.0000 21875.8461 -26941.2634 309.1386 -48817.1095 -26778.5292 311.9638 -53.3545 -20.2381 310626.2869 3.1255 2.8730 PRESSURE: 41696500 576.178 273.546 0.846419 273.546 119.841 60.4022 0.846419 60.4022 336.995 GPRESSURE: 41696500 538.515 158.348 -28.6913 324.558 310.712 -96.3995 87.7449 -77.4938 272.47 PRESSAVG: 41696500 28.1388 14.1251 16.8676 14.1251 17.2104 -3.95958 16.8676 -3.95958 21.0689 GPRESSAVG: 41696500 28.2398 12.8471 15.8871 15.0113 17.5644 -5.77373 15.0963 -2.76988 21.7703 TIMING: 41696500 CPU: 4783.35, 0.00896705/step Wall: 4783.35, 0.00896705/step, 20.6828 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41696500 1872.1738 10410.2713 6955.7618 97.6493 -67823.7826 -426.7126 0.0000 0.0000 21824.4589 -27090.1801 308.4124 -48914.6390 -26928.3581 310.7350 344.3380 373.8990 310703.1887 22.1394 22.5248 LDB: ============= START OF LOAD BALANCING ============== 4785.3 LDB: ============== END OF LOAD BALANCING =============== 4785.3 LDB: =============== DONE WITH MIGRATION ================ 4785.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4785.66 LDB: Largest compute 2529 load 0.038903 is 12.9% of average load 0.302231 LDB: Average compute 0.011348 is 3.8% of average load 0.302231 LDB: TIME 4785.66 LOAD: AVG 0.302231 MAX 0.326926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4785.67 LOAD: AVG 0.302231 MAX 0.326926 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4785.67 LOAD: AVG 0.302231 MAX 0.320286 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4785.67 LDB: =============== DONE WITH MIGRATION ================ 4785.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 41697000 -460.518 -278.657 185.258 -278.657 -885.98 -98.6662 185.258 -98.6662 -44.2225 GPRESSURE: 41697000 -365.475 -263.754 182.943 -105.884 -736.708 24.7622 335.969 59.7226 -232.449 PRESSAVG: 41697000 37.2766 38.3178 -27.439 38.3178 -15.9455 61.5675 -27.439 61.5675 -6.6103 GPRESSAVG: 41697000 35.4527 37.508 -25.846 40.2846 -15.3655 61.765 -27.4828 62.048 -7.06969 TIMING: 41697000 CPU: 4787.83, 0.008955/step Wall: 4787.83, 0.008955/step, 20.6537 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41697000 1861.9033 10340.0406 6887.8963 89.6050 -67786.6142 -578.3666 0.0000 0.0000 22088.7514 -27096.7842 312.1473 -49185.5357 -26920.1545 311.2510 -463.5737 -444.8775 313194.1911 4.9069 4.3392 PRESSURE: 41697500 94.0712 -78.5182 232.226 -78.5182 334.421 -84.674 232.226 -84.674 276.69 GPRESSURE: 41697500 334.215 -103.686 408.848 -150.738 315.734 -51.3841 217.604 -265.036 52.7344 PRESSAVG: 41697500 -47.524 -65.9378 -37.3157 -65.9378 13.4312 -79.21 -37.3157 -79.21 9.75892 GPRESSAVG: 41697500 -46.4345 -66.2549 -36.4804 -66.9484 13.857 -79.5397 -39.8944 -79.1612 9.49921 TIMING: 41697500 CPU: 4792.3, 0.00893354/step Wall: 4792.3, 0.00893354/step, 20.603 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41697500 1827.8469 10202.2857 6895.0092 81.1339 -67867.1040 -464.5237 0.0000 0.0000 21906.7996 -27418.5524 309.5760 -49325.3520 -27244.1117 308.7215 235.0610 234.2278 311344.7166 -8.1113 -7.6928 PRESSURE: 41698000 757.208 54.8545 -0.970632 54.8545 620.71 102.977 -0.970632 102.977 -223.743 GPRESSURE: 41698000 522.813 -18.8295 -190.306 -23.0945 675.672 148.105 72.8219 -251.717 -43.231 PRESSAVG: 41698000 -11.9119 -50.7943 -53.5299 -50.7943 5.04077 -83.3068 -53.5299 -83.3068 15.6448 GPRESSAVG: 41698000 -12.517 -53.2731 -54.7598 -49.5781 4.19006 -83.9182 -52.8135 -84.0699 16.9861 TIMING: 41698000 CPU: 4796.75, 0.00891861/step Wall: 4796.75, 0.00891861/step, 20.5673 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41698000 1820.4248 10347.4820 6958.9368 88.0129 -67968.5583 -503.8539 0.0000 0.0000 21905.9755 -27351.5801 309.5644 -49257.5556 -27179.1388 309.0585 384.7253 385.0844 310252.5547 2.9245 2.8864 LDB: ============= START OF LOAD BALANCING ============== 4799.59 LDB: ============== END OF LOAD BALANCING =============== 4799.59 LDB: =============== DONE WITH MIGRATION ================ 4799.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4799.95 LDB: Largest compute 280 load 0.037281 is 12.3% of average load 0.302126 LDB: Average compute 0.011317 is 3.7% of average load 0.302126 LDB: TIME 4799.96 LOAD: AVG 0.302126 MAX 0.324905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4799.96 LOAD: AVG 0.302126 MAX 0.324905 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4799.96 LOAD: AVG 0.302126 MAX 0.319947 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4799.96 LDB: =============== DONE WITH MIGRATION ================ 4799.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41698500 -176.858 -3.66267 -167.119 -3.66267 -149.605 228.801 -167.119 228.801 185.521 GPRESSURE: 41698500 -221.997 -217.709 -156.712 51.7226 -85.281 216.382 -92.709 163.841 264.094 PRESSAVG: 41698500 25.0363 -7.68112 -62.726 -7.68112 -15.7911 -29.6866 -62.726 -29.6866 -12.8611 GPRESSAVG: 41698500 23.4507 -7.53517 -63.7335 -6.52942 -16.6232 -30.9799 -62.6901 -28.8916 -12.6964 TIMING: 41698500 CPU: 4801.24, 0.00897211/step Wall: 4801.24, 0.00897211/step, 20.6894 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41698500 1892.7855 10148.2479 6956.8820 91.7184 -67851.3968 -591.3024 0.0000 0.0000 21834.9787 -27518.0866 308.5611 -49353.0654 -27340.6736 309.3385 -46.9806 -14.3946 311681.9973 -1.2053 -1.9563 PRESSURE: 41699000 -753.304 29.3949 74.5413 29.3949 -99.4755 176.979 74.5413 176.979 -339.051 GPRESSURE: 41699000 -589.161 104.371 71.07 -49.985 -180.877 126.031 194.003 173.138 -411.09 PRESSAVG: 41699000 -2.76995 -16.2941 -18.0809 -16.2941 -29.694 -6.87146 -18.0809 -6.87146 21.6469 GPRESSAVG: 41699000 -2.21828 -18.4195 -16.7738 -17.1004 -27.9715 -8.93498 -20.5483 -6.47665 22.5597 TIMING: 41699000 CPU: 4805.74, 0.00899854/step Wall: 4805.74, 0.00899854/step, 20.7491 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41699000 1884.4048 10226.8952 6944.4087 70.9138 -67706.2553 -831.3673 0.0000 0.0000 21939.0796 -27471.9206 310.0322 -49411.0002 -27305.0758 308.5121 -397.2768 -393.7089 311114.5545 -3.6057 -2.5434 PRESSURE: 41699500 -7.11547 32.7905 163.396 32.7905 -435.75 -422.455 163.396 -422.455 248.08 GPRESSURE: 41699500 182.963 12.1855 120.108 -75.9928 -377.282 -236.93 154.008 -405.789 86.4394 PRESSAVG: 41699500 13.78 -59.7938 -8.29373 -59.7938 3.01271 20.7898 -8.29373 20.7898 16.9892 GPRESSAVG: 41699500 12.5782 -59.2569 -9.15645 -59.696 3.80863 20.353 -7.80183 18.4508 17.3328 TIMING: 41699500 CPU: 4810.23, 0.00898778/step Wall: 4810.23, 0.00898778/step, 20.7231 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41699500 1865.5557 10373.7571 6924.7934 91.9406 -67828.7030 -576.7469 0.0000 0.0000 21739.0032 -27410.3998 307.2048 -49149.4030 -27250.3465 308.9853 -64.9284 -35.9597 310799.9709 11.2607 11.2399 LDB: ============= START OF LOAD BALANCING ============== 4813.97 LDB: ============== END OF LOAD BALANCING =============== 4813.97 LDB: =============== DONE WITH MIGRATION ================ 4813.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4814.33 LDB: Largest compute 116 load 0.039648 is 13.2% of average load 0.300397 LDB: Average compute 0.011341 is 3.8% of average load 0.300397 LDB: TIME 4814.33 LOAD: AVG 0.300397 MAX 0.325059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4814.34 LOAD: AVG 0.300397 MAX 0.325059 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4814.34 LOAD: AVG 0.300397 MAX 0.318202 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4814.34 LDB: =============== DONE WITH MIGRATION ================ 4814.34 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41700000 WRITING COORDINATES TO RESTART FILE AT STEP 41700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41700000 573.867 -92.8294 253.635 -92.8294 -235.868 -228.78 253.635 -228.78 -64.5672 GPRESSURE: 41700000 716.669 -28.2824 176.706 -51.3261 -314.18 -152.018 308.92 -214.434 -61.4541 PRESSAVG: 41700000 -6.09871 48.0476 -4.44873 48.0476 -10.3449 -16.3513 -4.44873 -16.3513 -38.0912 GPRESSAVG: 41700000 -5.84149 45.8116 -4.22706 48.2335 -10.8397 -16.2848 -3.75888 -13.0306 -38.8758 TIMING: 41700000 CPU: 4814.75, 0.00903254/step Wall: 4814.75, 0.00903254/step, 20.825 hours remaining, 3677.804688 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: 41700000 1874.9026 10287.0351 6878.5812 79.4139 -67952.1886 -467.3603 0.0000 0.0000 22087.0523 -27212.5639 312.1233 -49299.6161 -27034.5312 309.4419 91.1441 113.6782 311044.4452 -18.1783 -18.5190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41700000 PRESSURE: 41700500 -193.387 -341.935 -106.294 -341.935 246.804 -286.687 -106.294 -286.687 -526.779 GPRESSURE: 41700500 -162.176 -255.111 -144.156 -154.73 196.606 -149.404 -59.2568 -244.145 -417.547 PRESSAVG: 41700500 24.132 -94.3138 3.30225 -94.3138 15.4036 49.9384 3.30225 49.9384 -10.4421 GPRESSAVG: 41700500 23.1058 -94.9202 0.383798 -94.1166 15.9236 51.4886 5.15764 48.8003 -10.5639 TIMING: 41700500 CPU: 4819.26, 0.00902225/step Wall: 4819.26, 0.00902225/step, 20.8001 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41700500 1920.4734 10404.2025 6915.8299 80.5346 -67676.5616 -649.0573 0.0000 0.0000 22068.7942 -26935.7844 311.8653 -49004.5785 -26762.1498 310.2328 -157.7870 -127.7055 311685.7994 9.6978 9.4885 PRESSURE: 41701000 -49.2245 -267.576 256.56 -267.576 -461.059 -299.155 256.56 -299.155 589.723 GPRESSURE: 41701000 4.08078 -462.233 131.508 -30.6202 -373.657 -211.312 397.042 -260.658 526.426 PRESSAVG: 41701000 10.8865 -4.46571 27.809 -4.46571 16.1727 10.1884 27.809 10.1884 13.5591 GPRESSAVG: 41701000 11.4029 -3.17043 28.7657 -4.21065 17.0019 9.25731 28.0703 12.1451 14.1122 TIMING: 41701000 CPU: 4823.79, 0.00906656/step Wall: 4823.79, 0.00906656/step, 20.9009 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41701000 1849.0833 10497.2046 6845.1027 84.9450 -67773.2891 -559.4427 0.0000 0.0000 21886.0252 -27170.3710 309.2825 -49056.3963 -27011.1043 311.1080 26.4799 52.2833 312227.3676 13.5394 14.1723 LDB: ============= START OF LOAD BALANCING ============== 4828.47 LDB: ============== END OF LOAD BALANCING =============== 4828.47 LDB: =============== DONE WITH MIGRATION ================ 4828.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4828.83 LDB: Largest compute 100 load 0.037548 is 12.4% of average load 0.301722 LDB: Average compute 0.011339 is 3.8% of average load 0.301722 LDB: TIME 4828.84 LOAD: AVG 0.301722 MAX 0.322654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4828.84 LOAD: AVG 0.301722 MAX 0.322654 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4828.84 LOAD: AVG 0.301722 MAX 0.31903 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4828.84 LDB: =============== DONE WITH MIGRATION ================ 4828.85 Info: useSync: 1 useProxySync: 0 PRESSURE: 41701500 -65.2501 340.517 246.897 340.517 -31.8299 56.6523 246.897 56.6523 -183.236 GPRESSURE: 41701500 111.116 138.864 150.98 334.798 -67.9352 -25.0416 286.946 82.5644 -246.321 PRESSAVG: 41701500 57.7081 10.7745 6.85538 10.7745 8.62519 19.5134 6.85538 19.5134 11.2081 GPRESSAVG: 41701500 58.2234 8.70934 8.54418 12.7456 7.29317 18.9385 7.11075 17.56 10.8076 TIMING: 41701500 CPU: 4828.34, 0.00908932/step Wall: 4828.34, 0.00908932/step, 20.9521 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41701500 1864.8332 10349.7403 6910.5941 82.8257 -68107.1505 -556.2080 0.0000 0.0000 22102.2424 -27353.1229 312.3379 -49455.3653 -27177.5657 309.9562 -93.4388 -67.7134 310253.4257 25.8471 25.4414 PRESSURE: 41702000 -547.669 154.427 182.442 154.427 -266.074 79.6774 182.442 79.6774 -912.955 GPRESSURE: 41702000 -548.582 210.994 173.069 27.7007 -241.14 90.1817 358.091 219.575 -832.713 PRESSAVG: 41702000 -33.5619 11.1817 26.2623 11.1817 -23.1288 94.9997 26.2623 94.9997 -26.7455 GPRESSAVG: 41702000 -33.7272 13.8685 25.8843 10.4215 -23.313 94.9025 23.6095 95.9728 -24.9493 TIMING: 41702000 CPU: 4832.83, 0.0089767/step Wall: 4832.83, 0.0089767/step, 20.6913 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41702000 1927.7692 10367.3756 6930.6244 75.7894 -67840.4472 -722.4835 0.0000 0.0000 21822.9568 -27438.4152 308.3912 -49261.3720 -27270.1701 309.0031 -575.5661 -540.8118 311858.5477 -27.8121 -27.3299 PRESSURE: 41702500 240.097 371.139 -12.1026 371.139 17.1229 -14.9973 -12.1026 -14.9973 132.721 GPRESSURE: 41702500 134.807 289.127 55.1837 378.551 196.572 -55.3437 -41.2378 -41.1186 96.7591 PRESSAVG: 41702500 40.8671 -3.08945 9.53295 -3.08945 -41.301 31.633 9.53295 31.633 -35.6486 GPRESSAVG: 41702500 40.4236 -4.174 9.92225 -3.23869 -42.8196 32.124 8.40353 34.3221 -36.0847 TIMING: 41702500 CPU: 4837.31, 0.00896095/step Wall: 4837.31, 0.00896095/step, 20.6537 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41702500 1886.7514 10405.7374 6876.6465 85.1565 -67707.0367 -509.9850 0.0000 0.0000 22042.2442 -26920.4856 311.4901 -48962.7298 -26756.5718 310.0049 129.9804 142.7127 311498.8556 -12.0275 -12.8269 LDB: ============= START OF LOAD BALANCING ============== 4842.84 LDB: ============== END OF LOAD BALANCING =============== 4842.84 LDB: =============== DONE WITH MIGRATION ================ 4842.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4843.2 LDB: Largest compute 90 load 0.040259 is 13.4% of average load 0.300386 LDB: Average compute 0.011322 is 3.8% of average load 0.300386 LDB: TIME 4843.2 LOAD: AVG 0.300386 MAX 0.332652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4843.21 LOAD: AVG 0.300386 MAX 0.332652 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4843.21 LOAD: AVG 0.300386 MAX 0.318391 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4843.21 LDB: =============== DONE WITH MIGRATION ================ 4843.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41703000 -187.973 136.94 -26.734 136.94 -77.7499 374.07 -26.734 374.07 255.586 GPRESSURE: 41703000 -197.485 130.722 80.9228 32.1426 -51.2681 272.724 -169.476 495.75 301.704 PRESSAVG: 41703000 11.7212 56.4445 7.12536 56.4445 -19.3981 41.0723 7.12536 41.0723 1.57922 GPRESSAVG: 41703000 12.8206 56.6747 7.25873 57.4483 -19.0309 42.9491 9.22859 39.9192 2.24377 TIMING: 41703000 CPU: 4841.81, 0.00900748/step Wall: 4841.81, 0.00900748/step, 20.7597 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41703000 1831.7415 10311.8623 6983.5392 86.2921 -67673.0444 -602.9530 0.0000 0.0000 21887.0372 -27175.5252 309.2968 -49062.5624 -27003.2877 310.9078 -3.3789 17.6503 311067.4754 -2.0326 -1.3222 PRESSURE: 41703500 163.093 -121.963 -104.316 -121.963 34.2516 -116.78 -104.316 -116.78 88.748 GPRESSURE: 41703500 226.225 -250.608 -164.612 -76.7419 -34.3291 56.9856 63.5851 -244.801 191.145 PRESSAVG: 41703500 -8.3872 22.9515 10.3397 22.9515 -49.529 43.1006 10.3397 43.1006 5.76705 GPRESSAVG: 41703500 -10.2257 23.3096 8.78256 23.7382 -49.3415 41.6242 12.0089 44.2004 6.31182 TIMING: 41703500 CPU: 4846.29, 0.00894908/step Wall: 4846.29, 0.00894908/step, 20.6239 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41703500 1888.9452 10397.5444 6916.9681 90.6778 -67686.4001 -540.0794 0.0000 0.0000 21873.1528 -27059.1912 309.1006 -48932.3440 -26894.1509 310.5259 95.3644 127.6805 311776.0877 -17.3830 -17.7518 PRESSURE: 41704000 218.625 -56.1712 -155.107 -56.1712 231.46 60.1474 -155.107 60.1474 -284.883 GPRESSURE: 41704000 236.943 -53.5887 34.3303 -46.1252 250.96 93.1554 -428.169 -11.2167 -215.267 PRESSAVG: 41704000 -75.5351 -49.7524 3.28908 -49.7524 43.8296 22.7266 3.28908 22.7266 -21.6014 GPRESSAVG: 41704000 -76.2977 -49.9445 3.19291 -49.456 42.0395 21.8281 0.0165215 24.912 -21.2323 TIMING: 41704000 CPU: 4850.78, 0.00898649/step Wall: 4850.78, 0.00898649/step, 20.7089 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41704000 1843.6385 10421.0213 6934.1746 92.0514 -67564.5677 -590.8137 0.0000 0.0000 21767.9217 -27096.5739 307.6135 -48864.4956 -26927.7615 311.2161 55.0673 90.8788 312815.5169 -17.7690 -18.4968 PRESSURE: 41704500 -172.749 68.1737 -228.652 68.1737 775.926 151.852 -228.652 151.852 -757.878 GPRESSURE: 41704500 -161.566 144.259 -386.042 367.485 574.004 58.1324 -63.6309 218.795 -537.869 PRESSAVG: 41704500 -58.048 56.6883 -65.0772 56.6883 35.3086 60.6933 -65.0772 60.6933 8.45351 GPRESSAVG: 41704500 -59.2943 54.4188 -62.5797 59.0027 35.8143 60.7934 -66.1493 59.1112 5.88303 TIMING: 41704500 CPU: 4855.23, 0.00889721/step Wall: 4855.23, 0.00889721/step, 20.5019 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41704500 1858.5585 10332.7649 6901.2495 83.4330 -67656.1907 -623.4460 0.0000 0.0000 21706.1685 -27397.4622 306.7408 -49103.6307 -27227.3157 310.1549 -51.5673 -41.8102 312688.0261 -4.7620 -5.8656 LDB: ============= START OF LOAD BALANCING ============== 4857.17 LDB: ============== END OF LOAD BALANCING =============== 4857.17 LDB: =============== DONE WITH MIGRATION ================ 4857.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4857.54 LDB: Largest compute 136 load 0.038051 is 12.7% of average load 0.300039 LDB: Average compute 0.011315 is 3.8% of average load 0.300039 LDB: TIME 4857.54 LOAD: AVG 0.300039 MAX 0.327677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4857.54 LOAD: AVG 0.300039 MAX 0.327677 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4857.54 LOAD: AVG 0.300039 MAX 0.317946 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4857.55 LDB: =============== DONE WITH MIGRATION ================ 4857.55 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41705000 WRITING COORDINATES TO RESTART FILE AT STEP 41705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41705000 415.4 324.276 115.787 324.276 -211.509 95.6473 115.787 95.6473 340.4 GPRESSURE: 41705000 138.358 329.23 39.7904 223.242 -96.3968 113.497 177.081 374.345 479.094 PRESSAVG: 41705000 -66.2597 -10.1542 -27.2411 -10.1542 84.496 -65.3354 -27.2411 -65.3354 -17.3631 GPRESSAVG: 41705000 -66.6022 -8.76691 -27.3259 -10.5627 86.1257 -66.9854 -25.5476 -63.2018 -16.1354 TIMING: 41705000 CPU: 4859.75, 0.00904278/step Wall: 4859.75, 0.00904278/step, 20.8361 hours remaining, 3677.804688 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: 41705000 1878.3669 10255.3362 6911.8359 76.6141 -67452.9879 -626.5055 0.0000 0.0000 21981.1317 -26976.2086 310.6265 -48957.3403 -26794.4309 309.4608 181.4304 173.6848 310613.7604 0.2911 1.1294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41705000 PRESSURE: 41705500 -29.7986 -195.183 123.225 -195.183 -500.818 -144.505 123.225 -144.505 -271.928 GPRESSURE: 41705500 -12.8275 -104.727 231.38 -156.219 -372.359 -24.7985 141.215 -156.384 -307.586 PRESSAVG: 41705500 23.2243 17.5446 9.26342 17.5446 -15.8943 -83.3524 9.26342 -83.3524 -16.4367 GPRESSAVG: 41705500 24.4619 19.0616 9.75547 14.9477 -17.1346 -82.1359 8.54598 -81.5241 -17.0066 TIMING: 41705500 CPU: 4864.24, 0.00897812/step Wall: 4864.24, 0.00897813/step, 20.6859 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41705500 1891.3241 10341.7923 6920.4091 100.2447 -67491.9323 -699.7961 0.0000 0.0000 21828.2595 -27109.6987 308.4662 -48937.9582 -26946.2856 311.3778 -267.5147 -230.9241 311915.6620 -3.0356 -3.2264 PRESSURE: 41706000 -76.1531 131.677 -78.7837 131.677 383.586 -744.415 -78.7837 -744.415 151.396 GPRESSURE: 41706000 75.8785 51.5329 -243.542 184.14 302.733 -730.609 -206.331 -566.551 121.457 PRESSAVG: 41706000 -48.92 2.71519 -7.15844 2.71519 -16.0108 -45.06 -7.15844 -45.06 -33.7944 GPRESSAVG: 41706000 -47.1788 3.10513 -5.59305 2.81183 -13.6152 -46.9346 -8.64901 -43.5297 -33.0334 TIMING: 41706000 CPU: 4868.68, 0.00888464/step Wall: 4868.68, 0.00888464/step, 20.4692 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41706000 1860.1502 10415.8944 6952.0574 83.5048 -67466.5289 -651.8507 0.0000 0.0000 22064.0631 -26742.7098 311.7984 -48806.7728 -26562.3544 311.2162 152.9431 166.6895 311160.6644 -32.9084 -31.2758 LDB: ============= START OF LOAD BALANCING ============== 4871.53 LDB: ============== END OF LOAD BALANCING =============== 4871.53 LDB: =============== DONE WITH MIGRATION ================ 4871.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4871.89 LDB: Largest compute 101 load 0.037608 is 12.5% of average load 0.301708 LDB: Average compute 0.011325 is 3.8% of average load 0.301708 LDB: TIME 4871.89 LOAD: AVG 0.301708 MAX 0.323273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4871.9 LOAD: AVG 0.301708 MAX 0.323273 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4871.9 LOAD: AVG 0.301708 MAX 0.31968 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4871.9 LDB: =============== DONE WITH MIGRATION ================ 4871.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41706500 -131.241 -201.523 -66.2597 -201.523 -63.6279 -140.735 -66.2597 -140.735 -58.0287 GPRESSURE: 41706500 -45.5528 -109.494 5.08298 -159.869 -40.2997 -195.543 -131.175 -63.3804 -61.0852 PRESSAVG: 41706500 -83.4038 18.9969 -12.6926 18.9969 74.3614 -0.93713 -12.6926 -0.93713 2.53539 GPRESSAVG: 41706500 -84.1105 19.2182 -11.7389 19.3575 73.8618 -0.695085 -14.1643 -0.53903 2.36389 TIMING: 41706500 CPU: 4873.19, 0.00902798/step Wall: 4873.19, 0.00902798/step, 20.7982 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41706500 1866.0116 10337.3846 6897.4278 89.5819 -67389.6281 -760.9381 0.0000 0.0000 21990.7025 -26969.4579 310.7617 -48960.1604 -26798.2547 311.9660 -84.2992 -48.9792 311552.5032 -2.1690 -2.6283 PRESSURE: 41707000 640.558 -25.5883 629.595 -25.5883 51.4665 353.391 629.595 353.391 466.956 GPRESSURE: 41707000 690.082 -9.42341 568.807 60.8967 112.397 456.813 404.453 244.569 425.645 PRESSAVG: 41707000 -34.4956 71.5525 -41.0904 71.5525 21.7197 -1.24789 -41.0904 -1.24789 28.5854 GPRESSAVG: 41707000 -35.1937 72.9161 -39.7786 71.9837 19.3394 -1.41852 -37.7342 -4.90869 26.7824 TIMING: 41707000 CPU: 4877.69, 0.0090001/step Wall: 4877.69, 0.00900009/step, 20.7327 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41707000 1844.2790 10464.9790 6861.1318 88.6334 -67846.2151 -658.0132 0.0000 0.0000 21982.0066 -27263.1985 310.6388 -49245.2050 -27093.7196 310.2821 386.3269 409.3746 310877.3414 5.2698 3.6427 PRESSURE: 41707500 -39.2869 5.3163 162.735 5.3163 219.876 110.779 162.735 110.779 -532.893 GPRESSURE: 41707500 -85.9061 38.3095 182.447 75.6905 248.047 170.952 45.3681 154.601 -482.869 PRESSAVG: 41707500 4.77413 2.08379 3.64612 2.08379 -24.341 31.2573 3.64612 31.2573 -2.84285 GPRESSAVG: 41707500 4.79873 4.26076 5.70342 1.01212 -22.9512 30.3135 0.710242 33.4993 -3.26219 TIMING: 41707500 CPU: 4882.15, 0.00890973/step Wall: 4882.15, 0.00890973/step, 20.5233 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41707500 1860.6211 10417.1515 6899.6774 83.4237 -67743.1552 -681.7083 0.0000 0.0000 21738.5575 -27425.4323 307.1985 -49163.9898 -27256.7976 309.8524 -117.4347 -106.9093 312733.1391 -7.4699 -7.1382 LDB: ============= START OF LOAD BALANCING ============== 4885.89 LDB: ============== END OF LOAD BALANCING =============== 4885.89 LDB: =============== DONE WITH MIGRATION ================ 4885.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4886.24 LDB: Largest compute 143 load 0.036907 is 12.3% of average load 0.300671 LDB: Average compute 0.011294 is 3.8% of average load 0.300671 LDB: TIME 4886.24 LOAD: AVG 0.300671 MAX 0.331529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4886.24 LOAD: AVG 0.300671 MAX 0.331529 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4886.25 LOAD: AVG 0.300671 MAX 0.318398 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4886.25 LDB: =============== DONE WITH MIGRATION ================ 4886.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 41708000 297.041 -215.093 187.966 -215.093 -37.7404 -99.596 187.966 -99.596 -62.157 GPRESSURE: 41708000 226.375 -325.256 183.985 -376.931 -4.48271 -54.3618 54.6352 -75.4996 12.1212 PRESSAVG: 41708000 5.08722 34.8374 -31.1066 34.8374 15.5191 -82.7154 -31.1066 -82.7154 16.9568 GPRESSAVG: 41708000 4.25208 31.7485 -31.2529 36.5909 14.0926 -82.225 -29.6227 -83.4352 16.7731 TIMING: 41708000 CPU: 4886.62, 0.0089483/step Wall: 4886.62, 0.0089483/step, 20.6109 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41708000 1896.1884 10405.9514 6872.2891 68.8806 -67618.3334 -750.8098 0.0000 0.0000 21871.4535 -27254.3802 309.0766 -49125.8337 -27087.4609 310.1585 65.7144 78.0046 311523.2290 12.5210 11.7060 PRESSURE: 41708500 81.5928 -2.27748 366.494 -2.27748 -117 -57.7337 366.494 -57.7337 727.335 GPRESSURE: 41708500 256.277 11.1472 412.66 -33.9038 -20.6508 -30.3901 270.685 -113.224 486.147 PRESSAVG: 41708500 -61.8886 20.898 16.2203 20.898 -32.2192 -33.3121 16.2203 -33.3121 -5.12484 GPRESSAVG: 41708500 -61.2906 22.9066 17.1008 21.5491 -33.0488 -33.4893 14.9317 -35.0655 -5.42554 TIMING: 41708500 CPU: 4891.09, 0.00892689/step Wall: 4891.09, 0.00892689/step, 20.5604 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41708500 1861.4691 10379.5205 6896.6973 73.3743 -67959.3077 -473.7941 0.0000 0.0000 21820.4231 -27401.6174 308.3554 -49222.0405 -27233.5585 309.3090 230.6426 240.5912 310816.7608 -33.0776 -33.2550 PRESSURE: 41709000 -571.618 -129.643 -299.806 -129.643 198.639 -23.0716 -299.806 -23.0716 -598.682 GPRESSURE: 41709000 -470.395 -228.106 -232.547 15.2831 121.436 41.6088 -185.786 4.76696 -532.478 PRESSAVG: 41709000 2.38364 -60.9051 55.8077 -60.9051 10.4147 10.2689 55.8077 10.2689 19.2982 GPRESSAVG: 41709000 1.68183 -63.538 55.306 -60.9622 11.3603 9.33358 54.9074 12.261 19.7448 TIMING: 41709000 CPU: 4895.58, 0.00898173/step Wall: 4895.58, 0.00898173/step, 20.6854 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41709000 1859.6466 10343.1400 6952.9632 75.3047 -67669.3848 -688.1785 0.0000 0.0000 21915.8007 -27210.7082 309.7032 -49126.5088 -27033.7030 309.8717 -323.8868 -293.8120 312679.3686 10.6988 10.9290 LDB: ============= START OF LOAD BALANCING ============== 4900.23 LDB: ============== END OF LOAD BALANCING =============== 4900.23 LDB: =============== DONE WITH MIGRATION ================ 4900.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4900.6 LDB: Largest compute 90 load 0.038633 is 12.8% of average load 0.301740 LDB: Average compute 0.011331 is 3.8% of average load 0.301740 LDB: TIME 4900.6 LOAD: AVG 0.30174 MAX 0.32589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4900.6 LOAD: AVG 0.30174 MAX 0.32589 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4900.6 LOAD: AVG 0.30174 MAX 0.319606 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4900.61 LDB: =============== DONE WITH MIGRATION ================ 4900.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 41709500 138.827 -189.959 -71.7104 -189.959 329.56 168.75 -71.7104 168.75 -80.5829 GPRESSURE: 41709500 98.6308 -258.072 -206.93 -93.8122 241.419 232.698 24.1077 54.2565 99.2846 PRESSAVG: 41709500 -27.5105 -33.4163 -19.2731 -33.4163 52.3008 -47.6207 -19.2731 -47.6207 -1.221 GPRESSAVG: 41709500 -27.976 -35.8814 -19.3576 -34.712 51.9655 -47.0747 -17.3926 -48.244 -1.16078 TIMING: 41709500 CPU: 4900.12, 0.00907465/step Wall: 4900.12, 0.00907465/step, 20.8982 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41709500 1931.2620 10368.0593 6879.1747 82.6786 -67810.8104 -529.4084 0.0000 0.0000 21836.5252 -27242.5189 308.5830 -49079.0441 -27072.4658 310.2884 129.2680 146.4449 311072.4183 7.8564 7.6096 WRITING COORDINATES TO DCD FILE AT STEP 41710000 WRITING COORDINATES TO RESTART FILE AT STEP 41710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41710000 -185.903 -52.7387 173.733 -52.7387 241.262 -194.747 173.733 -194.747 17.6879 GPRESSURE: 41710000 -17.2895 -162.69 200.294 -26.2355 198.111 -255.879 295.865 -70.3349 6.561 PRESSAVG: 41710000 -50.8781 -21.0523 22.7077 -21.0523 34.9439 -82.5597 22.7077 -82.5597 18.1647 GPRESSAVG: 41710000 -50.9928 -20.0813 23.4865 -19.3959 37.0705 -81.6402 22.1153 -81.5388 18.2506 TIMING: 41710000 CPU: 4904.67, 0.00910871/step Wall: 4904.67, 0.00910871/step, 20.9753 hours remaining, 3677.804688 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: 41710000 1824.9713 10347.0203 6937.2690 81.6581 -67697.7564 -549.2931 0.0000 0.0000 21822.4226 -27233.7081 308.3837 -49056.1307 -27068.5189 310.1305 24.3489 62.4610 313444.6267 0.7435 1.4428 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41710000 PRESSURE: 41710500 -5.67974 108.046 319.006 108.046 -848.696 -383.253 319.006 -383.253 471.887 GPRESSURE: 41710500 37.517 168.656 348.143 214.072 -793.942 -277.695 181.207 -203.401 511.567 PRESSAVG: 41710500 -11.7551 61.2674 23.8047 61.2674 29.7719 -46.2667 23.8047 -46.2667 -25.6982 GPRESSAVG: 41710500 -10.9117 61.1797 23.0153 60.2922 30.4073 -43.6494 21.4135 -48.2799 -26.2557 TIMING: 41710500 CPU: 4909.16, 0.00897363/step Wall: 4909.16, 0.00897363/step, 20.663 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41710500 1882.7637 10309.6056 6926.4560 72.8646 -67569.3725 -663.6562 0.0000 0.0000 22077.1667 -26964.1720 311.9836 -49041.3387 -26796.5152 310.4704 -127.4962 -81.6194 313611.0715 -2.5605 -2.2534 LDB: ============= START OF LOAD BALANCING ============== 4914.69 LDB: ============== END OF LOAD BALANCING =============== 4914.69 LDB: =============== DONE WITH MIGRATION ================ 4914.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4915.05 LDB: Largest compute 90 load 0.040621 is 13.5% of average load 0.301534 LDB: Average compute 0.011328 is 3.8% of average load 0.301534 LDB: TIME 4915.05 LOAD: AVG 0.301534 MAX 0.327029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4915.06 LOAD: AVG 0.301534 MAX 0.327029 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4915.06 LOAD: AVG 0.301534 MAX 0.319248 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4915.06 LDB: =============== DONE WITH MIGRATION ================ 4915.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 41711000 -191.44 -135.156 -324.239 -135.156 -91.0855 343.044 -324.239 343.044 -877.722 GPRESSURE: 41711000 -168.927 -69.0474 -299.454 -202.876 -187.61 292.766 -163.997 418.133 -755.77 PRESSAVG: 41711000 45.4242 -69.4244 -27.6768 -69.4244 22.4612 1.51799 -27.6768 1.51799 -12.6722 GPRESSAVG: 41711000 45.7321 -70.5899 -28.737 -68.3424 22.9259 -1.64314 -27.0284 3.28493 -11.7085 TIMING: 41711000 CPU: 4913.66, 0.00900236/step Wall: 4913.66, 0.00900236/step, 20.7279 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41711000 1849.3506 10395.6281 6910.4927 88.2686 -67624.3729 -649.5849 0.0000 0.0000 22032.5566 -26997.6611 311.3532 -49030.2177 -26829.0160 311.0797 -386.7493 -370.7692 311040.5438 18.4044 18.9832 PRESSURE: 41711500 -148.169 107.636 6.5775 107.636 192.348 62.3732 6.5775 62.3732 425.514 GPRESSURE: 41711500 -59.8868 176.497 113.775 -72.0946 140.474 113.553 -54.1198 76.1533 380.892 PRESSAVG: 41711500 -14.1684 20.9909 -32.181 20.9909 23.4178 -50.8383 -32.181 -50.8383 19.5944 GPRESSAVG: 41711500 -15.4245 20.0537 -30.7969 20.5859 22.0059 -49.1787 -32.4571 -51.8754 19.4943 TIMING: 41711500 CPU: 4918.15, 0.0089856/step Wall: 4918.15, 0.0089856/step, 20.6881 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41711500 1821.5201 10283.5455 6914.1667 75.0746 -67725.9672 -505.3168 0.0000 0.0000 21955.7563 -27181.2208 310.2679 -49136.9771 -27009.0870 310.3522 156.5642 153.8262 313055.5269 9.6146 8.6919 PRESSURE: 41712000 622.704 -113.978 -241.712 -113.978 59.7569 -199.116 -241.712 -199.116 380.891 GPRESSURE: 41712000 630.999 -151.524 -190.398 -75.1297 112.568 -121.224 2.26823 -213.781 296.977 PRESSAVG: 41712000 -11.3075 94.2899 -10.8583 94.2899 38.4483 -27.266 -10.8583 -27.266 -2.87676 GPRESSAVG: 41712000 -10.4459 95.1154 -10.3825 92.2761 38.6112 -27.8816 -13.4271 -26.1119 -3.66922 TIMING: 41712000 CPU: 4922.64, 0.00897351/step Wall: 4922.64, 0.00897351/step, 20.659 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41712000 1836.9485 10419.7408 6904.1174 84.2661 -67929.7417 -387.6809 0.0000 0.0000 21914.4062 -27157.9436 309.6835 -49072.3498 -26989.0247 309.9288 354.4505 346.8476 312775.2350 8.0880 8.1654 PRESSURE: 41712500 -469.321 214.406 134.135 214.406 -519.347 263.059 134.135 263.059 261.567 GPRESSURE: 41712500 -321.436 190.914 143.153 375.252 -428.672 110.165 231.793 187.262 200.631 PRESSAVG: 41712500 -7.69566 20.7044 16.4222 20.7044 -12.4669 -8.25496 16.4222 -8.25496 -3.64842 GPRESSAVG: 41712500 -7.85804 19.8182 17.0403 22.8205 -14.039 -7.95192 17.3907 -8.72762 -2.25125 TIMING: 41712500 CPU: 4927.11, 0.0089426/step Wall: 4927.11, 0.0089426/step, 20.5866 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41712500 1890.8094 10249.5364 6885.9307 81.0753 -67523.5424 -604.5383 0.0000 0.0000 21746.1203 -27274.6086 307.3054 -49020.7289 -27091.6138 310.0298 -242.3672 -183.1590 312827.1767 -7.9370 -8.0494 LDB: ============= START OF LOAD BALANCING ============== 4929.06 LDB: ============== END OF LOAD BALANCING =============== 4929.06 LDB: =============== DONE WITH MIGRATION ================ 4929.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4929.42 LDB: Largest compute 136 load 0.039793 is 13.2% of average load 0.301041 LDB: Average compute 0.011280 is 3.7% of average load 0.301041 LDB: TIME 4929.42 LOAD: AVG 0.301041 MAX 0.331544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4929.43 LOAD: AVG 0.301041 MAX 0.331544 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4929.43 LOAD: AVG 0.301041 MAX 0.31862 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4929.43 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4929.44 PRESSURE: 41713000 116.509 188.198 40.2083 188.198 454.038 175.713 40.2083 175.713 -140.963 GPRESSURE: 41713000 17.8602 145.63 78.5569 126.318 373.627 110.954 31.371 143.514 73.3037 PRESSAVG: 41713000 17.9443 3.85463 -72.8103 3.85463 37.4934 27.738 -72.8103 27.738 -0.554331 GPRESSAVG: 41713000 18.4962 3.46028 -72.3852 4.45241 38.9634 27.5979 -74.6824 25.3724 1.16 TIMING: 41713000 CPU: 4931.6, 0.00898295/step Wall: 4931.6, 0.00898295/step, 20.6782 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41713000 1876.4331 10263.1705 6945.2686 87.8124 -67762.3266 -471.0527 0.0000 0.0000 21824.5824 -27236.1124 308.4142 -49060.6948 -27066.3768 309.3485 143.1945 154.9302 311982.9538 18.2945 19.5399 PRESSURE: 41713500 -3.6554 72.5254 -185.7 72.5254 -567.369 -145.806 -185.7 -145.806 -702.341 GPRESSURE: 41713500 -91.3614 156.882 -183.01 67.662 -373.776 -45.0213 -62.9548 -51.7339 -694.515 PRESSAVG: 41713500 -69.9913 19.4633 15.569 19.4633 45.2022 -52.4346 15.569 -52.4346 -11.3601 GPRESSAVG: 41713500 -68.2875 20.8406 15.5765 19.8762 44.2358 -52.731 15.7794 -54.2941 -8.33278 TIMING: 41713500 CPU: 4936.07, 0.00894122/step Wall: 4936.07, 0.00894122/step, 20.5809 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41713500 1825.6720 10239.7798 6917.5126 76.8858 -67534.0725 -884.2137 0.0000 0.0000 21844.0625 -27514.3735 308.6895 -49358.4359 -27335.7951 309.3670 -424.4550 -386.5509 311573.4779 -12.0498 -10.7948 PRESSURE: 41714000 -246.79 -13.6349 -154.796 -13.6349 -430.417 81.7466 -154.796 81.7466 -264.758 GPRESSURE: 41714000 -275.367 -173.441 -205.553 -153.343 -441.881 -10.9921 49.8929 -51.1982 -134.535 PRESSAVG: 41714000 -38.1934 19.6827 50.5332 19.6827 15.6699 -51.5453 50.5332 -51.5453 -4.39444 GPRESSAVG: 41714000 -38.6999 19.0901 49.4213 19.0195 14.5458 -50.8445 50.0873 -50.5989 -3.71024 TIMING: 41714000 CPU: 4940.53, 0.00891501/step Wall: 4940.53, 0.00891501/step, 20.5194 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41714000 1847.8225 10352.1700 6898.5948 87.2859 -67680.6789 -746.2894 0.0000 0.0000 21922.7197 -27318.3753 309.8010 -49241.0950 -27144.7315 309.0393 -313.9883 -283.9272 312037.0903 -8.9726 -9.2881 LDB: ============= START OF LOAD BALANCING ============== 4943.38 LDB: ============== END OF LOAD BALANCING =============== 4943.38 LDB: =============== DONE WITH MIGRATION ================ 4943.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4943.74 LDB: Largest compute 280 load 0.037501 is 12.4% of average load 0.301948 LDB: Average compute 0.011341 is 3.8% of average load 0.301948 LDB: TIME 4943.74 LOAD: AVG 0.301948 MAX 0.339523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4943.74 LOAD: AVG 0.301948 MAX 0.339523 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4943.74 LOAD: AVG 0.301948 MAX 0.319868 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4943.75 LDB: =============== DONE WITH MIGRATION ================ 4943.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 41714500 219.757 -19.854 96.9053 -19.854 -366.292 459.122 96.9053 459.122 -70.9446 GPRESSURE: 41714500 197.134 15.6566 148.385 -26.9788 -295.6 338.155 5.06599 407.881 -116.353 PRESSAVG: 41714500 -31.6455 -53.3496 -8.67878 -53.3496 27.2033 -12.723 -8.67878 -12.723 27.8282 GPRESSAVG: 41714500 -30.8638 -53.9329 -8.11888 -51.4482 28.4805 -12.2254 -11.4881 -16.2023 26.9253 TIMING: 41714500 CPU: 4945.03, 0.00899847/step Wall: 4945.03, 0.00899847/step, 20.7102 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41714500 1896.3505 10270.7625 6871.1450 84.3903 -67902.9462 -554.4837 0.0000 0.0000 21969.5140 -27365.2677 310.4623 -49334.7817 -27192.9890 309.3826 -72.4931 -71.6063 312029.2306 7.7953 8.1806 WRITING COORDINATES TO DCD FILE AT STEP 41715000 WRITING COORDINATES TO RESTART FILE AT STEP 41715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41715000 190.195 -127.527 314.551 -127.527 79.9883 -316.461 314.551 -316.461 133.057 GPRESSURE: 41715000 88.9485 72.7931 330.159 -237.746 140.454 -268.969 327.463 -20.8427 228.447 PRESSAVG: 41715000 -73.2362 -43.3946 -12.5441 -43.3946 55.8835 -30.4839 -12.5441 -30.4839 -18.2296 GPRESSAVG: 41715000 -73.7529 -42.4799 -13.332 -43.1404 57.4059 -30.0291 -11.113 -29.1321 -17.6124 TIMING: 41715000 CPU: 4949.52, 0.00898333/step Wall: 4949.52, 0.00898333/step, 20.6741 hours remaining, 3677.804688 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: 41715000 1864.8431 10359.5401 6970.0271 73.0450 -67753.9616 -686.6955 0.0000 0.0000 21969.0298 -27204.1719 310.4555 -49173.2017 -27043.2336 310.5850 134.4134 152.6166 310641.1677 -11.8608 -11.3198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41715000 PRESSURE: 41715500 -353.392 72.5582 66.7113 72.5582 -326.765 -8.00393 66.7113 -8.00393 497.753 GPRESSURE: 41715500 -206.077 19.6765 -18.48 133.599 -350.639 78.8421 97.139 -13.1855 437.774 PRESSAVG: 41715500 -19.3164 -49.0182 22.0245 -49.0182 52.6467 -31.6298 22.0245 -31.6298 17.0925 GPRESSAVG: 41715500 -20.3672 -46.3484 22.4327 -50.5615 51.1065 -31.4138 18.8443 -32.874 16.1097 TIMING: 41715500 CPU: 4954.03, 0.00902318/step Wall: 4954.03, 0.00902318/step, 20.7646 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41715500 1887.5732 10269.8693 6917.7581 91.9959 -67808.2018 -594.5243 0.0000 0.0000 21958.3783 -27277.1514 310.3049 -49235.5298 -27104.7773 310.4462 -60.8012 -39.6475 311638.4871 16.8076 15.6163 LDB: ============= START OF LOAD BALANCING ============== 4957.77 LDB: ============== END OF LOAD BALANCING =============== 4957.77 LDB: =============== DONE WITH MIGRATION ================ 4957.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4958.14 LDB: Largest compute 90 load 0.040256 is 13.4% of average load 0.301287 LDB: Average compute 0.011336 is 3.8% of average load 0.301287 LDB: TIME 4958.14 LOAD: AVG 0.301287 MAX 0.336933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4958.14 LOAD: AVG 0.301287 MAX 0.336933 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4958.14 LOAD: AVG 0.301287 MAX 0.319084 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4958.15 LDB: =============== DONE WITH MIGRATION ================ 4958.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 41716000 -405.277 110.368 -340.037 110.368 546.487 358.972 -340.037 358.972 247.951 GPRESSURE: 41716000 -395.116 -41.2398 -223.391 -112.83 553.794 205.455 -191.781 261.75 219.721 PRESSAVG: 41716000 -87.1059 -37.5263 16.6336 -37.5263 65.1812 0.496613 16.6336 0.496614 -7.48382 GPRESSAVG: 41716000 -87.5068 -37.5759 17.2413 -37.065 63.3902 -0.865107 17.9123 3.39828 -6.56627 TIMING: 41716000 CPU: 4958.54, 0.0090139/step Wall: 4958.54, 0.0090139/step, 20.742 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41716000 1854.2228 10370.5954 6914.5707 81.3502 -67581.9303 -660.3878 0.0000 0.0000 21925.8776 -27095.7013 309.8456 -49021.5789 -26917.0093 310.4775 129.7204 126.1331 310932.4764 -9.8029 -10.2276 PRESSURE: 41716500 -680.053 11.2036 313.027 11.2036 -117.4 -10.3921 313.027 -10.3921 -122.994 GPRESSURE: 41716500 -639.616 -157.526 106.843 -16.5579 -139.198 -9.55489 354.162 -84.1019 -82.9354 PRESSAVG: 41716500 -90.6009 -10.3333 -52.256 -10.3333 95.1052 -44.4551 -52.256 -44.4551 2.05141 GPRESSAVG: 41716500 -90.2211 -10.7643 -53.7118 -10.7856 96.9686 -44.1234 -52.6774 -44.6184 2.674 TIMING: 41716500 CPU: 4963.03, 0.00898075/step Wall: 4963.03, 0.00898075/step, 20.6645 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41716500 1845.2553 10271.6626 6903.5598 75.8895 -67614.1600 -726.0009 0.0000 0.0000 22070.9969 -27172.7969 311.8964 -49243.7939 -26993.9027 310.2355 -306.8156 -287.2501 311748.7285 2.1852 3.1405 PRESSURE: 41717000 -393.534 64.6537 402.666 64.6537 -526.979 -202.294 402.666 -202.294 127.182 GPRESSURE: 41717000 -351.184 120.307 420.225 119.007 -560.679 -223.584 386.077 -137.564 127.722 PRESSAVG: 41717000 -57.9524 -10.4173 -0.161097 -10.4173 64.3308 22.4461 -0.161097 22.4461 14.7535 GPRESSAVG: 41717000 -60.371 -8.72639 2.35203 -10.7423 65.2744 22.6741 -0.632162 20.3727 13.464 TIMING: 41717000 CPU: 4967.55, 0.00903652/step Wall: 4967.55, 0.00903652/step, 20.7915 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41717000 1858.1760 10210.0942 6974.7059 85.2183 -67616.1393 -713.5024 0.0000 0.0000 21903.6419 -27297.8054 309.5314 -49201.4473 -27116.3345 309.8143 -264.4435 -261.3803 312428.8969 7.0439 6.1225 LDB: ============= START OF LOAD BALANCING ============== 4972.2 LDB: ============== END OF LOAD BALANCING =============== 4972.2 LDB: =============== DONE WITH MIGRATION ================ 4972.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4972.56 LDB: Largest compute 90 load 0.038818 is 12.9% of average load 0.301100 LDB: Average compute 0.011292 is 3.8% of average load 0.301100 LDB: TIME 4972.56 LOAD: AVG 0.3011 MAX 0.335477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4972.57 LOAD: AVG 0.3011 MAX 0.335477 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4972.57 LOAD: AVG 0.3011 MAX 0.319049 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4972.57 LDB: =============== DONE WITH MIGRATION ================ 4972.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 41717500 24.6202 254.196 234.195 254.196 -9.9384 -326.43 234.195 -326.43 -402.68 GPRESSURE: 41717500 -45.0718 275.857 161.28 76.3333 147.353 -285.462 185.604 -107.522 -404.403 PRESSAVG: 41717500 -51.0052 6.6889 19.6521 6.6889 40.1927 -11.8786 19.6521 -11.8786 -29.4072 GPRESSAVG: 41717500 -53.172 8.714 18.0004 5.43017 41.0832 -12.7899 20.8232 -11.7898 -27.9099 TIMING: 41717500 CPU: 4972.06, 0.00902278/step Wall: 4972.06, 0.00902278/step, 20.7587 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41717500 1905.2141 10335.9484 6927.2306 75.4592 -67671.6510 -679.8564 0.0000 0.0000 21855.4424 -27252.2126 308.8503 -49107.6550 -27080.6937 309.7073 -129.3326 -100.7074 311916.4352 -13.4066 -13.3329 PRESSURE: 41718000 176.316 79.2386 106.522 79.2386 -351.219 -315.857 106.522 -315.857 94.4974 GPRESSURE: 41718000 71.2721 157.341 143.073 140.98 -180.972 -372.056 16.0656 -262.949 114.827 PRESSAVG: 41718000 -61.622 25.1867 9.08638 25.1867 39.1689 19.8829 9.08638 19.8829 17.2323 GPRESSAVG: 41718000 -59.1436 26.0642 10.1874 25.294 38.6569 20.6575 9.54834 19.698 15.4408 TIMING: 41718000 CPU: 4976.55, 0.00898687/step Wall: 4976.55, 0.00898687/step, 20.6748 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41718000 1834.7639 10493.8068 6955.5226 89.2029 -67771.6667 -540.6727 0.0000 0.0000 22028.3562 -26910.6872 311.2938 -48939.0434 -26737.3491 309.7723 -26.8016 1.7090 311651.2722 -1.7403 -1.6820 PRESSURE: 41718500 -312.604 -58.5692 415.059 -58.5692 -533.996 198.886 415.059 198.886 -850.312 GPRESSURE: 41718500 -215.261 -221.225 420.202 160.963 -564.534 -15.2249 287.536 332.479 -829.178 PRESSAVG: 41718500 -13.5063 -18.6547 -39.7926 -18.6547 10.8763 68.2693 -39.7926 68.2693 -15.3169 GPRESSAVG: 41718500 -16.0063 -19.6844 -39.676 -17.3959 11.8211 66.6807 -42.1507 66.1976 -13.5529 TIMING: 41718500 CPU: 4981.04, 0.0089779/step Wall: 4981.04, 0.00897789/step, 20.6529 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41718500 1952.4605 10277.4675 6876.3077 93.7276 -67475.4049 -736.8319 0.0000 0.0000 22292.5293 -26719.7441 315.0270 -49012.2734 -26539.3460 311.8069 -565.6375 -536.3245 312998.5341 -5.9823 -5.9127 LDB: ============= START OF LOAD BALANCING ============== 4986.59 LDB: ============== END OF LOAD BALANCING =============== 4986.59 LDB: =============== DONE WITH MIGRATION ================ 4986.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 4986.95 LDB: Largest compute 98 load 0.037161 is 12.3% of average load 0.302413 LDB: Average compute 0.011344 is 3.8% of average load 0.302413 LDB: TIME 4986.96 LOAD: AVG 0.302413 MAX 0.326384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 4986.96 LOAD: AVG 0.302413 MAX 0.326384 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 4986.96 LOAD: AVG 0.302413 MAX 0.320283 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 4986.97 LDB: =============== DONE WITH MIGRATION ================ 4986.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41719000 -749.76 218.707 79.0736 218.707 13.3693 -49.4777 79.0736 -49.4777 -372.99 GPRESSURE: 41719000 -645.976 272.594 139.041 176.438 -162.178 -25.713 -10.2934 43.3213 -287.42 PRESSAVG: 41719000 -48.1124 5.41488 17.7571 5.41488 51.3843 -24.1495 17.7571 -24.1495 -3.2434 GPRESSAVG: 41719000 -47.3734 5.77603 19.6596 6.16484 51.2703 -23.3413 17.1638 -23.8353 -4.48037 TIMING: 41719000 CPU: 4985.56, 0.00904525/step Wall: 4985.56, 0.00904525/step, 20.8066 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41719000 1862.1270 10431.5014 6932.5906 87.3904 -67537.6085 -607.1293 0.0000 0.0000 22037.0419 -26794.0865 311.4166 -48831.1284 -26619.8957 313.6809 -369.7935 -365.1913 310800.0744 0.0095 -0.1945 PRESSURE: 41719500 425.162 290.663 92.6989 290.663 643.782 301.533 92.6989 301.533 60.5159 GPRESSURE: 41719500 413.942 158.476 18.3147 283.111 651.649 339.09 158.356 251.313 115.525 PRESSAVG: 41719500 -5.3131 -54.216 6.11644 -54.216 -26.424 10.5124 6.11644 10.5124 11.3086 GPRESSAVG: 41719500 -5.98284 -52.3735 6.02147 -53.9348 -25.4141 11.2706 5.89976 12.3889 12.3022 TIMING: 41719500 CPU: 4990.04, 0.00896353/step Wall: 4990.04, 0.00896353/step, 20.6174 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41719500 1858.4181 10343.8787 6962.5849 80.3370 -67760.0708 -579.9892 0.0000 0.0000 22061.1412 -27033.7001 311.7571 -49094.8413 -26857.3431 311.3407 376.4867 393.7054 311041.2115 -6.8095 -6.3649 WRITING COORDINATES TO DCD FILE AT STEP 41720000 WRITING COORDINATES TO RESTART FILE AT STEP 41720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41720000 210.745 -35.9017 -105.946 -35.9017 50.7276 49.1479 -105.946 49.1479 -1142.2 GPRESSURE: 41720000 0.666004 -92.6021 -204.203 -33.1913 113.768 -1.30256 -93.2679 162.449 -1028.44 PRESSAVG: 41720000 -64.2411 -4.09895 8.37007 -4.09895 21.3028 -6.92912 8.37007 -6.92912 -3.22314 GPRESSAVG: 41720000 -65.1289 -3.07771 9.12958 -5.698 20.7792 -5.92572 8.42487 -7.71116 -5.02827 TIMING: 41720000 CPU: 4994.52, 0.00896077/step Wall: 4994.52, 0.00896078/step, 20.6098 hours remaining, 3677.804688 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: 41720000 1896.8285 10308.1231 6945.4858 77.6795 -67660.9922 -617.8134 0.0000 0.0000 22118.7632 -26931.9254 312.5714 -49050.6887 -26752.0782 311.7868 -293.5773 -304.6684 312858.0437 -15.3871 -16.4593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41720000 PRESSURE: 41720500 139.803 -71.8332 58.4472 -71.8332 -144.336 -303.683 58.4472 -303.683 -136.562 GPRESSURE: 41720500 212.594 45.7978 116.998 -20.4277 -112.773 -310.994 170.486 -291.64 -137.676 PRESSAVG: 41720500 -44.6303 -20.9491 40.3378 -20.9491 31.3599 14.0937 40.3378 14.0937 12.3938 GPRESSAVG: 41720500 -45.5671 -21.2079 40.2807 -16.7093 32.9878 11.9718 39.9809 16.0629 12.0679 TIMING: 41720500 CPU: 4999.03, 0.00900956/step Wall: 4999.03, 0.00900956/step, 20.7207 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41720500 1909.0058 10546.8423 6914.5902 74.7647 -67900.1393 -458.9498 0.0000 0.0000 21904.6377 -27009.2483 309.5455 -48913.8861 -26838.3758 311.4202 -47.0321 -12.6182 312190.9619 -0.2922 -0.1705 LDB: ============= START OF LOAD BALANCING ============== 5000.98 LDB: ============== END OF LOAD BALANCING =============== 5000.98 LDB: =============== DONE WITH MIGRATION ================ 5000.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5001.34 LDB: Largest compute 280 load 0.035976 is 11.9% of average load 0.301367 LDB: Average compute 0.011305 is 3.8% of average load 0.301367 LDB: TIME 5001.34 LOAD: AVG 0.301367 MAX 0.318151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5001.34 LOAD: AVG 0.301367 MAX 0.318151 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5001.34 LOAD: AVG 0.301367 MAX 0.318151 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5001.35 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5001.35 PRESSURE: 41721000 -51.0016 -97.614 -31.5021 -97.614 228.614 -42.2842 -31.5021 -42.2842 -378.718 GPRESSURE: 41721000 15.7012 -137.493 -21.8195 -24.9264 252.575 2.75324 -148.391 95.8501 -363.916 PRESSAVG: 41721000 -24.5183 -2.8439 24.6166 -2.8439 10.9358 13.1864 24.6166 13.1864 -14.8024 GPRESSAVG: 41721000 -24.7163 -2.13735 24.6091 -3.8849 10.3298 15.1008 26.0835 11.938 -14.1913 TIMING: 41721000 CPU: 5003.52, 0.00899038/step Wall: 5003.52, 0.00899038/step, 20.6754 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41721000 1919.4396 10354.3400 6958.6192 91.5436 -67769.1327 -622.1856 0.0000 0.0000 21926.0018 -27141.3742 309.8474 -49067.3760 -26972.3227 310.9147 -67.0352 -31.8799 312184.8842 -9.4616 -9.5259 PRESSURE: 41721500 -273.561 179.527 195.657 179.527 -40.2975 422.08 195.657 422.08 -99.4155 GPRESSURE: 41721500 -249.807 90.7088 58.404 149.803 -198.848 410.578 228.588 352.515 102.192 PRESSAVG: 41721500 -19.6563 -17.4353 89.9339 -17.4353 22.5011 26.5338 89.9339 26.5338 13.2926 GPRESSAVG: 41721500 -19.7911 -17.0354 87.3848 -19.8563 23.1856 25.9393 90.0852 24.3683 14.6097 TIMING: 41721500 CPU: 5008, 0.00894994/step Wall: 5008, 0.00894994/step, 20.5811 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41721500 1889.0224 10409.7117 6978.5416 81.8221 -67675.7294 -663.3502 0.0000 0.0000 21987.9976 -26991.9844 310.7235 -48979.9819 -26820.2169 310.4695 -137.7580 -115.4876 311595.4090 5.3791 6.0014 PRESSURE: 41722000 -231.556 542.173 -55.9259 542.173 177.787 416.858 -55.9259 416.858 -121.541 GPRESSURE: 41722000 -163.619 459.213 42.5665 390.794 200.687 402.491 -115.228 337.648 -124.923 PRESSAVG: 41722000 5.95625 1.41141 -1.74046 1.41141 15.1116 7.13709 -1.74046 7.13709 4.98584 GPRESSAVG: 41722000 8.26124 1.87537 0.419827 0.924903 15.4703 6.87372 -6.26363 6.24248 4.52487 TIMING: 41722000 CPU: 5012.47, 0.00893709/step Wall: 5012.47, 0.00893709/step, 20.5503 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41722000 1854.4616 10398.3422 6853.0281 84.4070 -67707.3688 -729.8381 0.0000 0.0000 21942.9430 -27304.0251 310.0868 -49246.9681 -27133.0150 309.2910 -58.4367 -29.2850 311325.1236 8.6846 9.4188 LDB: ============= START OF LOAD BALANCING ============== 5015.31 LDB: ============== END OF LOAD BALANCING =============== 5015.31 LDB: =============== DONE WITH MIGRATION ================ 5015.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5015.67 LDB: Largest compute 2605 load 0.038761 is 12.8% of average load 0.303926 LDB: Average compute 0.011384 is 3.7% of average load 0.303926 LDB: TIME 5015.67 LOAD: AVG 0.303926 MAX 0.326031 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5015.68 LOAD: AVG 0.303926 MAX 0.326031 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5015.68 LOAD: AVG 0.303926 MAX 0.321982 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5015.68 LDB: =============== DONE WITH MIGRATION ================ 5015.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 41722500 -191.671 -397.27 176.63 -397.27 255.82 285.581 176.63 285.581 226.195 GPRESSURE: 41722500 -156.688 -380.964 186.39 -351.082 183.676 261.87 97.7683 151.696 248.694 PRESSAVG: 41722500 -41.8657 -6.95007 -16.9042 -6.95007 54.145 4.56198 -16.9042 4.56198 26.7833 GPRESSAVG: 41722500 -42.024 -7.98161 -20.078 -4.31934 52.474 6.10842 -16.0723 2.6794 26.805 TIMING: 41722500 CPU: 5016.98, 0.00902252/step Wall: 5016.98, 0.00902252/step, 20.7455 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41722500 1881.2537 10397.2206 6884.3447 70.0959 -67877.8006 -598.7400 0.0000 0.0000 22016.9416 -27226.6841 311.1325 -49243.6257 -27058.5753 310.1932 96.7812 91.8941 310962.6878 13.0209 12.4183 PRESSURE: 41723000 143.468 -381.274 -278.163 -381.274 -509.322 -240.774 -278.163 -240.774 -145.741 GPRESSURE: 41723000 196.453 -447.576 -475.78 -339.602 -453.538 -308.904 -115.422 -272.86 -159.736 PRESSAVG: 41723000 15.5749 0.328348 42.4225 0.328348 -44.8792 12.2517 42.4225 12.2517 -19.0485 GPRESSAVG: 41723000 18.4997 2.21257 44.5091 0.953493 -42.6672 10.257 42.4943 9.85254 -20.3124 TIMING: 41723000 CPU: 5021.49, 0.00902837/step Wall: 5021.49, 0.00902837/step, 20.7577 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41723000 1824.1642 10274.9053 6902.0432 88.7659 -67480.5609 -713.8777 0.0000 0.0000 21757.8328 -27346.7271 307.4709 -49104.5599 -27171.6841 308.9712 -170.5319 -138.9404 312578.2425 -16.1176 -14.8267 PRESSURE: 41723500 196.433 4.17392 -429.302 4.17392 116.875 -119.162 -429.302 -119.162 -125.641 GPRESSURE: 41723500 250.163 146.27 -294.723 46.0179 244.779 -74.9966 -174.52 -173.836 -177.401 PRESSAVG: 41723500 7.34574 -30.9581 -8.87791 -30.9581 17.3381 -23.8139 -8.87791 -23.8139 -18.3351 GPRESSAVG: 41723500 6.69226 -29.4573 -7.59514 -30.5333 18.2496 -22.3852 -10.3819 -23.7884 -18.5924 TIMING: 41723500 CPU: 5025.97, 0.00896168/step Wall: 5025.97, 0.00896168/step, 20.6032 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41723500 1831.7556 10382.2649 6949.3982 100.4642 -68014.4628 -423.4572 0.0000 0.0000 22107.6990 -27066.3382 312.4151 -49174.0372 -26893.8129 310.5612 62.5557 105.8472 311114.8205 2.1162 2.1165 LDB: ============= START OF LOAD BALANCING ============== 5029.71 LDB: ============== END OF LOAD BALANCING =============== 5029.71 LDB: =============== DONE WITH MIGRATION ================ 5029.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5030.07 LDB: Largest compute 2505 load 0.038020 is 12.6% of average load 0.301953 LDB: Average compute 0.011352 is 3.8% of average load 0.301953 LDB: TIME 5030.08 LOAD: AVG 0.301953 MAX 0.330281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5030.08 LOAD: AVG 0.301953 MAX 0.330281 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5030.08 LOAD: AVG 0.301953 MAX 0.319374 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5030.08 LDB: =============== DONE WITH MIGRATION ================ 5030.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 41724000 -453.042 57.9634 144.771 57.9634 -48.7939 -206.554 144.771 -206.554 -152.997 GPRESSURE: 41724000 -370.427 -14.0549 255.334 207.303 -52.6113 -84.3917 71.0888 -95.5046 -89.5821 PRESSAVG: 41724000 41.6143 31.5909 26.6889 31.5909 49.4886 6.07273 26.6889 6.07273 -2.99091 GPRESSAVG: 41724000 41.5264 34.0489 25.9151 31.7105 46.878 5.40998 27.4381 8.75953 -2.52887 TIMING: 41724000 CPU: 5030.47, 0.00899269/step Wall: 5030.47, 0.00899269/step, 20.6732 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41724000 1904.9625 10320.3787 6952.8887 74.9034 -67596.8069 -762.2141 0.0000 0.0000 21944.0577 -27161.8301 310.1026 -49105.8878 -26993.7664 312.3123 -218.2777 -170.8733 311467.2898 29.3707 28.6252 PRESSURE: 41724500 -437.126 -221.955 348.77 -221.955 -52.5382 77.3277 348.77 77.3277 -352.528 GPRESSURE: 41724500 -351.134 -369.613 388.84 -76.9675 46.0159 96.7444 349.033 -8.98593 -401.798 PRESSAVG: 41724500 -14.8602 12.4798 105.582 12.4798 60.1929 28.6399 105.582 28.6399 15.7857 GPRESSAVG: 41724500 -13.7175 10.7916 106.232 11.5424 60.198 29.8473 104.136 27.3631 15.6738 TIMING: 41724500 CPU: 5034.97, 0.00899014/step Wall: 5034.97, 0.00899014/step, 20.6661 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41724500 1855.6119 10352.6722 6948.1363 81.8624 -67979.6464 -553.2628 0.0000 0.0000 22118.9088 -27175.7177 312.5735 -49294.6264 -26999.1426 310.2440 -280.7305 -235.6388 310977.3319 20.3728 20.7181 WRITING COORDINATES TO DCD FILE AT STEP 41725000 WRITING COORDINATES TO RESTART FILE AT STEP 41725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41725000 -18.3737 -203.352 102.676 -203.352 219.351 185.546 102.676 185.546 262.895 GPRESSURE: 41725000 89.59 -145.463 236.081 -99.3095 160.169 249.979 308.957 86.3284 249.902 PRESSAVG: 41725000 -37.2104 -25.4976 43.4615 -25.4976 69.6837 74.1925 43.4615 74.1925 -6.72736 GPRESSAVG: 41725000 -36.4137 -26.0708 41.8618 -24.7017 66.9548 75.5827 43.5328 72.4565 -5.82534 TIMING: 41725000 CPU: 5039.46, 0.00899033/step Wall: 5039.46, 0.00899033/step, 20.6653 hours remaining, 3677.804688 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: 41725000 1926.7074 10406.0758 6939.8932 77.8770 -68084.4005 -399.3194 0.0000 0.0000 22001.0960 -27132.0705 310.9086 -49133.1665 -26958.2100 310.9836 154.6240 166.5536 310560.5388 8.5820 8.2386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41725000 LDB: ============= START OF LOAD BALANCING ============== 5044.1 LDB: ============== END OF LOAD BALANCING =============== 5044.1 LDB: =============== DONE WITH MIGRATION ================ 5044.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5044.47 LDB: Largest compute 104 load 0.038912 is 12.9% of average load 0.301072 LDB: Average compute 0.011318 is 3.8% of average load 0.301072 LDB: TIME 5044.47 LOAD: AVG 0.301072 MAX 0.327058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5044.47 LOAD: AVG 0.301072 MAX 0.327058 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5044.47 LOAD: AVG 0.301072 MAX 0.319031 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5044.47 LDB: =============== DONE WITH MIGRATION ================ 5044.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 41725500 460.925 -50.0572 311.037 -50.0572 370.405 150.454 311.037 150.454 440.63 GPRESSURE: 41725500 504.607 30.2368 111.718 49.3989 397.06 173.378 343.503 -9.11025 340.538 PRESSAVG: 41725500 -12.579 -54.1282 10.5016 -54.1282 -7.28974 26.1082 10.5016 26.1082 -5.32894 GPRESSAVG: 41725500 -11.8619 -51.6672 10.3937 -52.5986 -8.45696 27.2727 9.96909 26.1067 -7.17006 TIMING: 41725500 CPU: 5043.99, 0.00904863/step Wall: 5043.99, 0.00904863/step, 20.798 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41725500 1868.3836 10460.9957 6901.9759 97.3367 -67883.8056 -487.1270 0.0000 0.0000 22061.2732 -26980.9674 311.7590 -49042.2406 -26809.2099 311.3074 423.9864 414.0681 310461.8236 -8.3992 -9.1630 PRESSURE: 41726000 -41.5637 53.2166 -286.735 53.2166 -552.901 102.882 -286.735 102.882 191.35 GPRESSURE: 41726000 -141.183 -125.796 -322.836 -81.2836 -496.008 72.1841 -23.6666 154.622 204.861 PRESSAVG: 41726000 -18.4006 -19.694 -17.0157 -19.694 14.662 21.564 -17.0157 21.564 12.1076 GPRESSAVG: 41726000 -19.8481 -21.1511 -16.4172 -20.5115 14.6353 20.5245 -15.6083 21.5983 10.9488 TIMING: 41726000 CPU: 5048.49, 0.00901152/step Wall: 5048.49, 0.00901152/step, 20.7115 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41726000 1874.4308 10398.7109 6903.6739 82.7932 -67750.1517 -684.2943 0.0000 0.0000 21896.9239 -27277.9134 309.4365 -49174.8372 -27117.8959 310.0111 -134.3715 -144.1099 313903.6082 2.7897 1.9120 PRESSURE: 41726500 394.281 -348.752 -135.376 -348.752 242.835 -315.05 -135.376 -315.05 418.022 GPRESSURE: 41726500 408.615 -158.825 -12.4105 -414.636 326.551 -182.49 -94.8001 -104.204 320.957 PRESSAVG: 41726500 -8.68776 -25.4287 -34.1016 -25.4287 31.1129 25.3892 -34.1016 25.3892 11.2762 GPRESSAVG: 41726500 -8.99918 -25.2994 -34.4202 -23.7218 31.4918 26.8689 -34.3753 25.4459 11.4205 TIMING: 41726500 CPU: 5052.99, 0.008991/step Wall: 5052.99, 0.008991/step, 20.6631 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41726500 1886.4363 10250.6931 6920.6178 92.6354 -67980.3625 -492.2559 0.0000 0.0000 21930.1193 -27392.1166 309.9056 -49322.2359 -27218.0760 309.3333 351.7124 352.0415 310650.8073 11.2338 11.3044 LDB: ============= START OF LOAD BALANCING ============== 5058.54 LDB: ============== END OF LOAD BALANCING =============== 5058.54 LDB: =============== DONE WITH MIGRATION ================ 5058.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5058.91 LDB: Largest compute 116 load 0.038115 is 12.6% of average load 0.302599 LDB: Average compute 0.011343 is 3.7% of average load 0.302599 LDB: TIME 5058.91 LOAD: AVG 0.302599 MAX 0.330221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5058.91 LOAD: AVG 0.302599 MAX 0.330221 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5058.92 LOAD: AVG 0.302599 MAX 0.320657 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5058.92 LDB: =============== DONE WITH MIGRATION ================ 5058.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41727000 -673.045 -119.46 -392.925 -119.46 334.648 -310.749 -392.925 -310.749 241.679 GPRESSURE: 41727000 -642.135 111.732 -189.113 -44.7247 405.126 -439.807 -286.44 6.61028 244.131 PRESSAVG: 41727000 -26.878 -58.5419 48.9054 -58.5419 22.496 2.33535 48.9054 2.33535 7.39116 GPRESSAVG: 41727000 -25.9229 -59.142 48.9971 -59.1782 21.7464 0.485418 50.8447 3.09238 7.53469 TIMING: 41727000 CPU: 5057.52, 0.00906403/step Wall: 5057.52, 0.00906403/step, 20.8296 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41727000 1886.0907 10324.4781 6889.6793 85.3587 -67837.2871 -532.2512 0.0000 0.0000 21937.4418 -27246.4898 310.0091 -49183.9316 -27074.5071 310.2945 -32.2396 2.3738 310208.2716 1.0030 1.1194 PRESSURE: 41727500 -171.95 58.3618 -149.001 58.3618 -101.22 359.5 -149.001 359.5 229.98 GPRESSURE: 41727500 37.358 76.8038 -34.5096 -60.198 -91.7522 133.457 -142.438 297.526 145.953 PRESSAVG: 41727500 -13.4828 -28.9092 -40.8187 -28.9092 44.5074 44.282 -40.8187 44.282 -22.696 GPRESSAVG: 41727500 -12.6917 -29.23 -39.4966 -30.4694 44.0005 44.4118 -42.1753 44.1611 -22.3141 TIMING: 41727500 CPU: 5062.08, 0.009116/step Wall: 5062.08, 0.009116/step, 20.9478 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41727500 1871.6934 10370.7237 6957.6280 88.6814 -68047.9429 -512.5380 0.0000 0.0000 21897.0669 -27374.6874 309.4385 -49271.7543 -27204.9379 310.3785 -14.3969 30.5196 310650.4807 2.7762 2.9982 PRESSURE: 41728000 569.67 -110.037 -122.34 -110.037 424.385 -125.38 -122.34 -125.38 0.0939538 GPRESSURE: 41728000 570.218 -78.4765 -132.009 -174.337 482.279 -138.952 -101.797 17.5347 51.224 PRESSAVG: 41728000 35.8554 -16.3202 -49.3211 -16.3202 -18.466 81.1343 -49.3211 81.1343 8.47408 GPRESSAVG: 41728000 33.3123 -18.1706 -49.2521 -15.8973 -18.7775 82.8674 -46.3568 81.0359 9.63431 TIMING: 41728000 CPU: 5066.62, 0.00907853/step Wall: 5066.62, 0.00907853/step, 20.8605 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41728000 1856.5376 10234.3382 6924.7449 84.8261 -67929.5891 -538.4555 0.0000 0.0000 21995.4196 -27372.1782 310.8284 -49367.5978 -27186.3389 310.1864 331.3828 367.9068 311563.5276 8.6212 8.0564 PRESSURE: 41728500 113.428 -266.696 112.12 -266.696 80.3871 -342.611 112.12 -342.611 279.109 GPRESSURE: 41728500 355.393 -259.457 111.529 -166.581 31.1375 -174.211 191.713 -208.83 119.72 PRESSAVG: 41728500 -27.6456 9.13555 -31.8038 9.13555 -10.1058 13.9999 -31.8038 13.9999 -18.6238 GPRESSAVG: 41728500 -27.5012 7.38427 -32.9785 9.72084 -11.6014 13.1111 -30.0981 12.3156 -17.5487 TIMING: 41728500 CPU: 5071.19, 0.00915496/step Wall: 5071.19, 0.00915496/step, 21.0348 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41728500 1912.5091 10434.4878 6913.9674 87.7517 -68115.3000 -487.8871 0.0000 0.0000 21817.2388 -27437.2322 308.3104 -49254.4710 -27274.0479 308.8504 157.6413 168.7501 310140.0819 -18.7917 -18.8838 LDB: ============= START OF LOAD BALANCING ============== 5073.14 LDB: ============== END OF LOAD BALANCING =============== 5073.14 LDB: =============== DONE WITH MIGRATION ================ 5073.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5073.51 LDB: Largest compute 90 load 0.038272 is 12.7% of average load 0.301448 LDB: Average compute 0.011338 is 3.8% of average load 0.301448 LDB: TIME 5073.51 LOAD: AVG 0.301448 MAX 0.329586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5073.52 LOAD: AVG 0.301448 MAX 0.329586 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5073.52 LOAD: AVG 0.301448 MAX 0.319122 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5073.52 LDB: =============== DONE WITH MIGRATION ================ 5073.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41729000 -1.22725 -8.09772 -183.269 -8.09772 268.903 -158.945 -183.269 -158.945 -364.285 GPRESSURE: 41729000 5.42752 35.6931 -80.2441 -137.558 199.403 -126.175 -212.443 -138.769 -201.769 PRESSAVG: 41729000 -6.86254 -58.3631 -96.8939 -58.3631 -5.21824 -37.9701 -96.8939 -37.9701 0.216483 GPRESSAVG: 41729000 -6.86142 -57.4547 -97.7903 -59.6308 -4.87871 -39.4065 -96.4671 -38.4392 1.24059 TIMING: 41729000 CPU: 5075.72, 0.00905327/step Wall: 5075.72, 0.00905327/step, 20.7999 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41729000 1923.5316 10319.4440 6940.7375 72.2418 -67788.3227 -743.7823 0.0000 0.0000 21967.0027 -27309.1474 310.4268 -49276.1500 -27148.3135 310.0954 -32.2029 1.0206 311062.5024 -3.9548 -3.4998 PRESSURE: 41729500 -105.759 271.631 -130.312 271.631 -337.879 17.3773 -130.312 17.3773 360.956 GPRESSURE: 41729500 -101.986 183.481 -73.5402 123.553 -149.28 -105.207 -238.362 -4.3716 244.622 PRESSAVG: 41729500 38.5846 -3.14662 -36.029 -3.14662 14.0819 -27.0728 -36.029 -27.0728 14.5026 GPRESSAVG: 41729500 37.1065 -1.5378 -36.3336 -2.83042 14.6659 -28.4746 -36.9682 -25.387 14.3868 TIMING: 41729500 CPU: 5080.25, 0.00905339/step Wall: 5080.25, 0.00905339/step, 20.7989 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41729500 1889.6500 10178.6835 6919.2116 74.9017 -67785.2210 -672.3123 0.0000 0.0000 22062.2049 -27332.8816 311.7722 -49395.0865 -27157.1098 310.1347 -27.5605 -2.2147 310088.8815 22.3897 22.0531 WRITING COORDINATES TO DCD FILE AT STEP 41730000 WRITING COORDINATES TO RESTART FILE AT STEP 41730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41730000 329.363 177.285 193.962 177.285 -894.66 9.48564 193.962 9.48564 181.188 GPRESSURE: 41730000 206.041 -139.368 187.621 -44.4934 -669.359 81.0827 175.821 -86.3283 170.279 PRESSAVG: 41730000 -8.56486 -6.73813 -6.68332 -6.73813 -19.9284 2.41583 -6.68332 2.41583 -26.8878 GPRESSAVG: 41730000 -10.3851 -4.25956 -5.95525 -7.77617 -20.3766 5.05748 -5.42845 2.73375 -27.161 TIMING: 41730000 CPU: 5084.79, 0.00908405/step Wall: 5084.79, 0.00908405/step, 20.8681 hours remaining, 3677.804688 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: 41730000 1884.5131 10276.5505 6927.0301 93.6228 -67764.5229 -551.3806 0.0000 0.0000 22012.0556 -27122.1315 311.0635 -49134.1871 -26951.4529 310.1594 -128.0363 -97.6798 312541.6652 -18.4604 -19.3076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41730000 LDB: ============= START OF LOAD BALANCING ============== 5087.64 LDB: ============== END OF LOAD BALANCING =============== 5087.64 LDB: =============== DONE WITH MIGRATION ================ 5087.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5088.01 LDB: Largest compute 2917 load 0.036837 is 12.3% of average load 0.299983 LDB: Average compute 0.011271 is 3.8% of average load 0.299983 LDB: TIME 5088.01 LOAD: AVG 0.299983 MAX 0.321384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5088.01 LOAD: AVG 0.299983 MAX 0.321384 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5088.01 LOAD: AVG 0.299983 MAX 0.317523 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5088.02 LDB: =============== DONE WITH MIGRATION ================ 5088.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41730500 -181.354 95.2052 279.653 95.2052 -111.695 -58.6105 279.653 -58.6105 551.958 GPRESSURE: 41730500 -6.20601 28.155 161.455 78.442 -130.11 -214.34 172.552 130.091 399.187 PRESSAVG: 41730500 -27.8883 -45.9087 -3.20179 -45.9087 -76.198 38.9677 -3.20179 38.9677 5.0065 GPRESSAVG: 41730500 -27.6429 -44.2914 -3.68023 -46.2785 -75.9702 37.6012 -3.19857 37.9884 4.22609 TIMING: 41730500 CPU: 5089.34, 0.00909864/step Wall: 5089.34, 0.00909864/step, 20.9003 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41730500 1881.8729 10360.5408 6955.2404 69.3410 -67986.5079 -598.2437 0.0000 0.0000 22018.7893 -27298.9672 311.1586 -49317.7565 -27122.8607 310.7138 86.3030 87.6237 310891.7655 -33.0266 -33.1290 PRESSURE: 41731000 13.6188 285.748 -67.3167 285.748 -40.0655 120.333 -67.3167 120.333 -491.921 GPRESSURE: 41731000 -103.647 31.2218 -98.5205 240.428 122.92 69.8284 -132.699 322.535 -474.436 PRESSAVG: 41731000 1.43626 9.62394 1.67805 9.62394 -29.0318 -34.0101 1.67805 -34.0101 -17.9082 GPRESSAVG: 41731000 0.255654 8.69823 3.58167 6.86684 -28.7118 -32.0085 0.532926 -33.2801 -16.8977 TIMING: 41731000 CPU: 5093.85, 0.00903118/step Wall: 5093.85, 0.00903118/step, 20.7441 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41731000 1840.1247 10312.4977 6976.0200 84.3779 -67802.3699 -660.8008 0.0000 0.0000 21692.0733 -27558.0772 306.5416 -49250.1504 -27391.3815 309.4824 -172.7892 -151.7211 311970.2238 -15.1679 -15.1180 PRESSURE: 41731500 -69.9152 -202.106 137.39 -202.106 -7.43038 -125.497 137.39 -125.497 -76.4991 GPRESSURE: 41731500 -125.975 -338.175 66.3334 -227.479 -74.7288 -82.9649 257.245 -177.621 55.154 PRESSAVG: 41731500 -17.6254 4.12726 5.91237 4.12726 21.6012 16.5913 5.91237 16.5913 -10.3364 GPRESSAVG: 41731500 -17.6614 2.77729 6.52749 7.05905 21.8064 16.2615 4.6694 15.5605 -11.4903 TIMING: 41731500 CPU: 5098.36, 0.00900837/step Wall: 5098.36, 0.00900837/step, 20.6905 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41731500 1839.1426 10341.8095 6968.2634 88.5038 -67723.8583 -569.0280 0.0000 0.0000 21868.0482 -27187.1189 309.0284 -49055.1671 -27015.5745 309.0687 -51.2816 -48.5165 312650.2185 -2.1202 -2.4484 LDB: ============= START OF LOAD BALANCING ============== 5102.1 LDB: ============== END OF LOAD BALANCING =============== 5102.1 LDB: =============== DONE WITH MIGRATION ================ 5102.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5102.46 LDB: Largest compute 98 load 0.038627 is 12.9% of average load 0.299982 LDB: Average compute 0.011298 is 3.8% of average load 0.299982 LDB: TIME 5102.46 LOAD: AVG 0.299982 MAX 0.332627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5102.46 LOAD: AVG 0.299982 MAX 0.332627 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5102.47 LOAD: AVG 0.299982 MAX 0.317543 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5102.47 LDB: =============== DONE WITH MIGRATION ================ 5102.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 41732000 200.45 -158.115 122.894 -158.115 310.639 33.5046 122.894 33.5046 -14.9335 GPRESSURE: 41732000 292.381 -162.149 125.003 -98.7936 372.209 41.0532 124.768 -18.1443 -45.4544 PRESSAVG: 41732000 -43.7387 -33.2755 -77.0817 -33.2755 -4.21132 -13.1723 -77.0817 -13.1723 28.6601 GPRESSAVG: 41732000 -43.1977 -34.0958 -77.3252 -32.5737 -4.50019 -13.3937 -78.2387 -14.4783 29.647 TIMING: 41732000 CPU: 5102.86, 0.00900422/step Wall: 5102.86, 0.00900422/step, 20.6797 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41732000 1877.2134 10401.0938 6968.9955 84.6801 -67773.0054 -644.5956 0.0000 0.0000 22024.9153 -27060.7030 311.2452 -49085.6183 -26887.6674 310.7624 165.3852 206.3784 311885.1261 -6.4300 -6.0170 PRESSURE: 41732500 -201.102 -189.38 -388.611 -189.38 -121.141 -173.95 -388.611 -173.95 -347.514 GPRESSURE: 41732500 -161.354 -36.5258 -357.329 -245.143 -215.402 -225.486 -359.696 -201.808 -230.526 PRESSAVG: 41732500 85.1032 -14.3356 -13.0369 -14.3356 25.561 28.5278 -13.0369 28.5278 -21.0086 GPRESSAVG: 41732500 83.7986 -14.1084 -11.1136 -14.8776 24.7913 28.0555 -14.3383 28.4567 -20.9826 TIMING: 41732500 CPU: 5107.36, 0.00900836/step Wall: 5107.36, 0.00900836/step, 20.6879 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41732500 1808.2431 10399.7589 6967.0660 70.4073 -67723.6572 -636.6500 0.0000 0.0000 21794.1422 -27320.6897 307.9840 -49114.8319 -27157.5153 310.7634 -223.2524 -202.4274 312807.4348 29.8852 29.2025 PRESSURE: 41733000 -216.926 -146.028 160.703 -146.028 266.934 43.4763 160.703 43.4763 -324.384 GPRESSURE: 41733000 -72.7416 -140.107 227.554 -139.679 295.35 235.618 -57.2251 -241.202 -456.269 PRESSAVG: 41733000 1.72683 -0.372583 19.993 -0.372583 -62.1118 -58.814 19.993 -58.814 -20.8443 GPRESSAVG: 41733000 0.928937 -0.536091 18.8358 -0.168185 -61.5043 -56.6015 22.5442 -60.6031 -22.2253 TIMING: 41733000 CPU: 5111.91, 0.00908238/step Wall: 5111.91, 0.00908238/step, 20.8567 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41733000 1924.8708 10531.7865 6884.0992 91.8533 -67993.9566 -388.3128 0.0000 0.0000 21746.9394 -27202.7201 307.3170 -48949.6595 -27033.2764 309.9147 -91.4587 -77.8868 313138.6565 -27.0764 -27.6002 LDB: ============= START OF LOAD BALANCING ============== 5116.55 LDB: ============== END OF LOAD BALANCING =============== 5116.55 LDB: =============== DONE WITH MIGRATION ================ 5116.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5116.91 LDB: Largest compute 112 load 0.037209 is 12.4% of average load 0.300627 LDB: Average compute 0.011323 is 3.8% of average load 0.300627 LDB: TIME 5116.91 LOAD: AVG 0.300627 MAX 0.326903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5116.92 LOAD: AVG 0.300627 MAX 0.326903 PROXIES: TOTAL 1113 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5116.92 LOAD: AVG 0.300627 MAX 0.318082 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5116.92 LDB: =============== DONE WITH MIGRATION ================ 5116.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41733500 -495.669 -203.149 240.753 -203.149 -158.676 -137.055 240.753 -137.055 15.2878 GPRESSURE: 41733500 -387.617 -67.2004 141.962 -251.812 -230.247 -115.705 272.694 90.3623 54.7215 PRESSAVG: 41733500 18.8086 -12.292 -13.2217 -12.292 -39.138 3.34745 -13.2217 3.34745 27.7902 GPRESSAVG: 41733500 19.863 -13.7028 -12.649 -12.2626 -38.6437 2.01913 -13.0162 5.48397 29.0844 TIMING: 41733500 CPU: 5116.41, 0.00901023/step Wall: 5116.41, 0.00901023/step, 20.6897 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41733500 1846.7422 10422.6713 6911.4010 86.3311 -67573.4996 -598.6765 0.0000 0.0000 21928.3010 -26976.7294 309.8799 -48905.0304 -26796.7115 311.1054 -213.0190 -187.7144 312192.2809 2.4869 3.4346 PRESSURE: 41734000 552.411 227.86 -31.5315 227.86 -34.9607 -35.3544 -31.5315 -35.3544 475.176 GPRESSURE: 41734000 558.388 169.37 -18.8586 381.52 166.601 69.4042 32.5981 14.3566 350.472 PRESSAVG: 41734000 7.63674 -60.0884 2.94842 -60.0884 4.84138 33.5975 2.94842 33.5975 16.2081 GPRESSAVG: 41734000 7.23968 -59.2485 4.11657 -60.3443 4.19115 35.1876 2.12747 31.8542 14.5528 TIMING: 41734000 CPU: 5120.93, 0.00903597/step Wall: 5120.93, 0.00903597/step, 20.7476 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41734000 1864.2855 10361.1952 6890.3013 77.3286 -67719.3414 -416.2236 0.0000 0.0000 21846.7570 -27095.6975 308.7276 -48942.4545 -26928.3159 310.7287 330.8754 358.4871 311600.4353 9.5621 8.6612 PRESSURE: 41734500 -111.157 95.157 330.608 95.157 215.476 204.358 330.608 204.358 65.8811 GPRESSURE: 41734500 -92.6909 224.666 282.893 110.008 189.291 151.695 314.837 247.287 154.986 PRESSAVG: 41734500 -62.3086 8.20633 37.4329 8.20633 92.479 33.8237 37.4329 33.8237 -6.08662 GPRESSAVG: 41734500 -63.0778 8.26032 35.0829 6.07639 92.3729 33.5872 37.7087 30.0319 -5.11695 TIMING: 41734500 CPU: 5125.41, 0.00896468/step Wall: 5125.41, 0.00896468/step, 20.5827 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41734500 1903.5017 10487.3313 6878.8787 81.4291 -67528.8350 -683.4583 0.0000 0.0000 21948.8328 -26912.3196 310.1700 -48861.1524 -26740.9173 311.4375 56.7335 83.8618 312711.7609 8.0279 8.0594 LDB: ============= START OF LOAD BALANCING ============== 5130.94 LDB: ============== END OF LOAD BALANCING =============== 5130.94 LDB: =============== DONE WITH MIGRATION ================ 5130.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5131.3 LDB: Largest compute 130 load 0.037303 is 12.4% of average load 0.301555 LDB: Average compute 0.011334 is 3.8% of average load 0.301555 LDB: TIME 5131.3 LOAD: AVG 0.301555 MAX 0.327873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5131.31 LOAD: AVG 0.301555 MAX 0.327873 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5131.31 LOAD: AVG 0.301555 MAX 0.319454 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5131.31 LDB: =============== DONE WITH MIGRATION ================ 5131.31 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41735000 WRITING COORDINATES TO RESTART FILE AT STEP 41735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41735000 126.863 -102.94 -16.2857 -102.94 101.048 -155.065 -16.2857 -155.065 -737.9 GPRESSURE: 41735000 115.051 -154.033 187.361 -187.351 131.32 -105.628 42.5128 -101.886 -757.404 PRESSAVG: 41735000 -75.627 -13.9945 -39.498 -13.9945 105.866 -30.2622 -39.498 -30.2622 -6.91047 GPRESSAVG: 41735000 -76.5433 -13.5612 -38.3024 -11.4454 104.071 -30.6172 -40.4217 -30.3766 -6.38134 TIMING: 41735000 CPU: 5129.92, 0.00901888/step Wall: 5129.92, 0.00901888/step, 20.7059 hours remaining, 3677.804688 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: 41735000 1876.7502 10420.3385 6917.7115 84.6035 -67374.6203 -870.8480 0.0000 0.0000 22002.4331 -26943.6315 310.9275 -48946.0646 -26776.2021 311.6819 -169.9964 -170.3443 312098.7536 7.7761 7.0489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41735000 PRESSURE: 41735500 -345.197 -192.021 101.094 -192.021 36.7954 -162.008 101.094 -162.008 963.316 GPRESSURE: 41735500 -243.989 -237.501 75.9354 -84.2951 64.0389 -10.6764 50.1556 -123.432 866.938 PRESSAVG: 41735500 -69.5556 -38.4176 -25.5271 -38.4176 86.9132 -29.4948 -25.5271 -29.4948 4.90979 GPRESSAVG: 41735500 -69.2221 -38.5383 -25.5451 -37.2129 85.7247 -28.7994 -24.8801 -30.7023 2.91501 TIMING: 41735500 CPU: 5134.4, 0.00895292/step Wall: 5134.4, 0.00895292/step, 20.5532 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41735500 1890.4800 10349.1306 6934.0068 87.7146 -67585.7880 -613.8923 0.0000 0.0000 21672.3025 -27266.0458 306.2623 -48938.3483 -27098.5882 310.3341 218.3047 228.9959 313032.5922 7.4225 6.4725 PRESSURE: 41736000 -571.273 -152.154 13.7181 -152.154 -377.391 -45.8416 13.7181 -45.8416 103.299 GPRESSURE: 41736000 -562.16 -252.887 -126.015 -34.224 -274.59 242.769 115.104 112.445 79.4456 PRESSAVG: 41736000 -8.82516 -75.17 24.554 -75.17 43.7347 -31.3865 24.554 -31.3865 15.0905 GPRESSAVG: 41736000 -8.67716 -75.4134 24.3801 -74.7372 45.7917 -32.4497 26.7678 -32.7664 14.8189 TIMING: 41736000 CPU: 5138.89, 0.00897926/step Wall: 5138.89, 0.00897926/step, 20.6124 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41736000 1917.6339 10408.9850 6884.2527 85.1245 -67838.7132 -426.6553 0.0000 0.0000 21648.3895 -27320.9829 305.9243 -48969.3723 -27145.3760 308.6842 -281.7886 -252.4346 313605.7975 16.6667 17.3111 PRESSURE: 41736500 315.385 -326.857 21.4485 -326.857 41.46 -156.711 21.4485 -156.711 311.493 GPRESSURE: 41736500 182.629 -237.323 -105.751 -249.523 126.186 -283.303 9.38577 -294.232 381.135 PRESSAVG: 41736500 -68.7184 -24.3008 53.1387 -24.3008 17.9832 -73.061 53.1387 -73.061 -40.6833 GPRESSAVG: 41736500 -67.8857 -23.5118 54.3497 -24.2326 17.3694 -73.2577 51.2153 -71.5522 -41.3464 TIMING: 41736500 CPU: 5143.35, 0.00893036/step Wall: 5143.35, 0.00893036/step, 20.4989 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41736500 1927.8210 10267.2260 6953.4765 76.1184 -68274.2078 -251.8316 0.0000 0.0000 21848.6384 -27452.7590 308.7541 -49301.3975 -27286.5671 308.7508 222.7793 229.9835 311826.0995 -30.4729 -30.6209 LDB: ============= START OF LOAD BALANCING ============== 5145.3 LDB: ============== END OF LOAD BALANCING =============== 5145.3 LDB: =============== DONE WITH MIGRATION ================ 5145.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5145.65 LDB: Largest compute 2505 load 0.037325 is 12.4% of average load 0.300435 LDB: Average compute 0.011309 is 3.8% of average load 0.300435 LDB: TIME 5145.66 LOAD: AVG 0.300435 MAX 0.322969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5145.66 LOAD: AVG 0.300435 MAX 0.322969 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5145.66 LOAD: AVG 0.300435 MAX 0.318085 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5145.66 LDB: =============== DONE WITH MIGRATION ================ 5145.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41737000 -243.674 320.065 251.47 320.065 -435.095 -461.383 251.47 -461.383 58.7246 GPRESSURE: 41737000 -246.162 313.554 283.988 406.491 -465.734 -597.428 224.918 -428.044 138.035 PRESSAVG: 41737000 -13.3761 -48.2073 57.052 -48.2073 12.8783 -17.8412 57.052 -17.8412 8.87428 GPRESSAVG: 41737000 -13.2398 -49.1849 57.0221 -48.706 11.1109 -18.0637 56.0828 -16.8092 9.46232 TIMING: 41737000 CPU: 5147.86, 0.00900762/step Wall: 5147.86, 0.00900762/step, 20.675 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41737000 1879.2063 10343.0327 6916.6983 79.6550 -68223.8853 -303.5894 0.0000 0.0000 21914.3665 -27394.5158 309.6830 -49308.8823 -27219.2074 309.1136 -206.6813 -191.2871 312410.1423 2.7922 2.4445 PRESSURE: 41737500 -337.845 41.1143 392.113 41.1143 679.767 -381.89 392.113 -381.89 -138.979 GPRESSURE: 41737500 -176.665 38.7192 371.644 -3.90533 473.624 -370.445 212.331 -499.547 -46.7716 PRESSAVG: 41737500 3.37822 -19.0569 65.5778 -19.0569 -51.0831 -53.4626 65.5778 -53.4626 5.45287 GPRESSAVG: 41737500 2.60643 -19.4011 64.4882 -20.6489 -53.1713 -52.1828 65.4542 -53.2095 6.12323 TIMING: 41737500 CPU: 5152.36, 0.00901516/step Wall: 5152.36, 0.00901516/step, 20.691 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41737500 1884.2419 10331.5991 6900.5744 69.1195 -67883.8641 -541.9746 0.0000 0.0000 21773.0488 -27467.2550 307.6859 -49240.3038 -27301.9654 308.7325 67.6477 83.3959 312874.0187 -14.0840 -14.8139 PRESSURE: 41738000 11.3057 248.513 88.9322 248.513 -317.126 -193.819 88.9322 -193.819 -103.89 GPRESSURE: 41738000 6.37887 391.635 94.2393 30.1266 -253.538 -97.0853 166.735 -186.242 -57.7117 PRESSAVG: 41738000 -68.846 -31.7176 47.5075 -31.7176 94.1258 27.9393 47.5075 27.9393 -7.67954 GPRESSAVG: 41738000 -68.1014 -31.8811 46.6061 -33.1236 95.023 28.8689 47.8982 27.4329 -7.96968 TIMING: 41738000 CPU: 5156.9, 0.00906503/step Wall: 5156.9, 0.00906503/step, 20.8042 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41738000 1839.3265 10342.9622 6953.5813 77.3847 -68035.8671 -471.6508 0.0000 0.0000 21930.5655 -27363.6977 309.9119 -49294.2632 -27194.2560 308.4544 -136.5699 -101.6237 312318.0062 5.8668 6.3173 LDB: ============= START OF LOAD BALANCING ============== 5159.75 LDB: ============== END OF LOAD BALANCING =============== 5159.75 LDB: =============== DONE WITH MIGRATION ================ 5159.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5160.11 LDB: Largest compute 130 load 0.038747 is 12.9% of average load 0.300162 LDB: Average compute 0.011306 is 3.8% of average load 0.300162 LDB: TIME 5160.11 LOAD: AVG 0.300162 MAX 0.329335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5160.12 LOAD: AVG 0.300162 MAX 0.329335 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5160.12 LOAD: AVG 0.300162 MAX 0.3175 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5160.12 LDB: =============== DONE WITH MIGRATION ================ 5160.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 41738500 151.424 -77.9836 27.8812 -77.9836 177.83 -478.431 27.8812 -478.431 512.999 GPRESSURE: 41738500 199.15 -75.2602 -9.9797 -164.609 270.125 -528.301 1.41348 -229.93 424.502 PRESSAVG: 41738500 2.52244 11.6105 24.5704 11.6105 -7.32439 2.57651 24.5704 2.57651 42.6781 GPRESSAVG: 41738500 1.99763 11.3911 25.4825 12.2189 -6.45582 1.25124 24.0196 0.638279 42.592 TIMING: 41738500 CPU: 5161.43, 0.00907357/step Wall: 5161.43, 0.00907357/step, 20.8226 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41738500 1899.2909 10212.1620 6872.3310 85.3202 -68051.0627 -500.2377 0.0000 0.0000 21958.4487 -27523.7475 310.3059 -49482.1962 -27352.8494 309.4896 280.7508 297.9255 311557.0553 12.6254 12.7113 PRESSURE: 41739000 326.273 142.36 -270.07 142.36 196.838 455.361 -270.07 455.361 -116.005 GPRESSURE: 41739000 360.32 91.1919 -383.208 -146.772 326.295 529.08 -197.635 200.605 -157.603 PRESSAVG: 41739000 12.4432 -41.9603 -40.5462 -41.9603 -61.2044 -13.5773 -40.5462 -13.5773 -12.5544 GPRESSAVG: 41739000 12.0216 -40.7354 -43.0687 -43.1521 -62.2189 -14.3015 -40.8475 -13.653 -12.7623 TIMING: 41739000 CPU: 5165.92, 0.00897653/step Wall: 5165.92, 0.00897653/step, 20.5986 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41739000 1873.5289 10310.2644 6916.6830 84.8767 -67997.6541 -589.6847 0.0000 0.0000 21857.3821 -27544.6037 308.8777 -49401.9857 -27370.9691 309.4732 135.7021 176.3376 311570.6093 -20.4385 -20.9865 PRESSURE: 41739500 -211.964 -331.639 -64.694 -331.639 124.238 -97.2372 -64.694 -97.2372 402.769 GPRESSURE: 41739500 -200.222 -416.318 -20.2113 -314.269 195.964 33.4483 -45.3515 -63.1471 382.155 PRESSAVG: 41739500 5.67778 -2.80418 10.1346 -2.80418 14.625 23.1209 10.1346 23.1209 -4.33937 GPRESSAVG: 41739500 4.74795 -3.72274 9.48545 -1.95764 13.7864 25.304 9.61111 23.1878 -2.92457 TIMING: 41739500 CPU: 5170.42, 0.00899224/step Wall: 5170.42, 0.00899224/step, 20.6334 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41739500 1833.8679 10363.6802 6882.1150 77.0352 -67810.4433 -678.9519 0.0000 0.0000 21979.9770 -27352.7199 310.6102 -49332.6969 -27175.7444 308.8196 105.0144 125.9658 311665.7813 5.3211 5.2033 LDB: ============= START OF LOAD BALANCING ============== 5174.15 LDB: ============== END OF LOAD BALANCING =============== 5174.15 LDB: =============== DONE WITH MIGRATION ================ 5174.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5174.52 LDB: Largest compute 2962 load 0.037737 is 12.6% of average load 0.300689 LDB: Average compute 0.011291 is 3.8% of average load 0.300689 LDB: TIME 5174.52 LOAD: AVG 0.300689 MAX 0.329138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5174.52 LOAD: AVG 0.300689 MAX 0.329138 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5174.52 LOAD: AVG 0.300689 MAX 0.318726 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5174.52 LDB: =============== DONE WITH MIGRATION ================ 5174.53 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41740000 WRITING COORDINATES TO RESTART FILE AT STEP 41740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41740000 -212.436 -43.8137 -486.104 -43.8137 -268.742 117.305 -486.104 117.305 -489.089 GPRESSURE: 41740000 -51.0459 -71.1805 -536 123.971 -454.292 -3.04681 -461.659 86.8684 -499.474 PRESSAVG: 41740000 11.0446 -17.4087 -3.03788 -17.4087 -30.4047 17.0516 -3.03788 17.0516 23.076 GPRESSAVG: 41740000 12.1142 -17.2558 -3.19458 -17.1407 -30.1483 16.251 -2.29385 17.7915 22.4264 TIMING: 41740000 CPU: 5174.94, 0.00904513/step Wall: 5174.94, 0.00904513/step, 20.7535 hours remaining, 3677.804688 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: 41740000 1875.6306 10283.9595 6912.8849 83.2140 -67660.9530 -560.0040 0.0000 0.0000 21967.2038 -27098.0642 310.4296 -49065.2679 -26921.0698 310.3150 -323.4219 -334.9374 311892.9988 1.2386 1.4641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41740000 PRESSURE: 41740500 -469.695 59.0753 -99.8838 59.0753 -226.281 50.5722 -99.8838 50.5722 -621.33 GPRESSURE: 41740500 -495.243 182.951 -165.561 257.39 -259.248 -22.443 -187.488 56.1499 -514.311 PRESSAVG: 41740500 -27.2591 0.0485343 -48.4159 0.0485343 -12.3082 35.9273 -48.4159 35.9273 19.6987 GPRESSAVG: 41740500 -29.1966 2.80924 -47.0841 -1.05919 -10.803 37.1739 -49.2082 38.0732 19.1798 TIMING: 41740500 CPU: 5179.46, 0.00903155/step Wall: 5179.46, 0.00903155/step, 20.7211 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41740500 1917.8055 10271.4539 6927.7325 74.8421 -67520.7368 -849.1135 0.0000 0.0000 21949.8344 -27228.1819 310.1842 -49178.0163 -27059.3158 308.4482 -439.1019 -422.9340 310992.1117 -6.6229 -6.9399 PRESSURE: 41741000 229.291 355.363 -86.3102 355.363 -486.906 229.265 -86.3102 229.265 -140.831 GPRESSURE: 41741000 122.542 291.272 9.99459 384.444 -426.861 301.465 -389.838 -49.8713 -36.8066 PRESSAVG: 41741000 -2.65162 68.9364 -93.2982 68.9364 31.1493 96.8851 -93.2982 96.8851 3.88578 GPRESSAVG: 41741000 -2.48381 69.2175 -90.3002 67.2818 31.5091 97.4552 -93.9969 94.2794 4.25088 TIMING: 41741000 CPU: 5183.94, 0.00896949/step Wall: 5183.94, 0.00896949/step, 20.5775 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41741000 1869.9043 10365.4421 6873.6260 78.7819 -67541.1888 -714.3721 0.0000 0.0000 21844.5147 -27223.2920 308.6959 -49067.8067 -27052.9150 309.6552 -132.8155 -113.7084 311879.4076 10.7945 11.0921 LDB: ============= START OF LOAD BALANCING ============== 5188.57 LDB: ============== END OF LOAD BALANCING =============== 5188.57 LDB: =============== DONE WITH MIGRATION ================ 5188.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5188.93 LDB: Largest compute 2500 load 0.037194 is 12.3% of average load 0.302461 LDB: Average compute 0.011354 is 3.8% of average load 0.302461 LDB: TIME 5188.93 LOAD: AVG 0.302461 MAX 0.325727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5188.93 LOAD: AVG 0.302461 MAX 0.325727 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5188.94 LOAD: AVG 0.302461 MAX 0.320362 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5188.94 LDB: =============== DONE WITH MIGRATION ================ 5188.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41741500 117.336 429.016 -91.8063 429.016 572.35 138.891 -91.8063 138.891 173.336 GPRESSURE: 41741500 274.101 384.036 -34.9036 217.499 475.208 130.021 -121.536 68.815 136.578 PRESSAVG: 41741500 -40.5921 49.27 -27.5962 49.27 1.40623 42.2205 -27.5962 42.2205 -17.7641 GPRESSAVG: 41741500 -39.9931 48.2985 -26.6328 49.9179 0.88678 43.4759 -28.2698 43.8255 -17.5589 TIMING: 41741500 CPU: 5188.43, 0.00898381/step Wall: 5188.43, 0.00898381/step, 20.6091 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41741500 1831.2998 10319.0602 6929.0043 78.0454 -68030.2283 -332.7255 0.0000 0.0000 21926.1289 -27279.4152 309.8492 -49205.5441 -27101.1684 310.3548 287.6740 295.2954 311134.4431 -18.9833 -18.8884 PRESSURE: 41742000 263.32 -143.222 88.8631 -143.222 -124.3 112.118 88.8631 112.118 -680.538 GPRESSURE: 41742000 258.858 -70.887 -62.9986 -129.824 -296.041 114.879 -18.0754 226.91 -440.973 PRESSAVG: 41742000 36.2315 27.0656 22.551 27.0656 5.04731 88.1771 22.551 88.1771 -25.6918 GPRESSAVG: 41742000 36.4193 28.1896 23.5027 27.7283 6.27103 87.3684 21.4336 89.2335 -22.2156 TIMING: 41742000 CPU: 5192.93, 0.0090026/step Wall: 5192.93, 0.0090026/step, 20.651 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41742000 1940.7755 10400.0557 6934.2118 98.2865 -67900.8922 -606.6064 0.0000 0.0000 21947.3623 -27186.8069 310.1493 -49134.1692 -27013.5107 310.2131 -180.5057 -159.3853 310968.0400 5.1957 6.8249 PRESSURE: 41742500 -114.697 -1.20387 -259.213 -1.20387 83.9901 -131.693 -259.213 -131.693 403.601 GPRESSURE: 41742500 -52.6469 -2.5974 -290.442 37.2835 201.205 -143.887 -389.973 -40.2444 293.767 PRESSAVG: 41742500 -58.4051 67.0074 51.7923 67.0074 61.8869 26.3752 51.7923 26.3752 7.17682 GPRESSAVG: 41742500 -58.3314 69.387 52.3152 66.7212 62.8516 25.7235 51.4076 27.4029 5.73873 TIMING: 41742500 CPU: 5197.43, 0.00898826/step Wall: 5197.43, 0.00898826/step, 20.6168 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41742500 1897.3279 10248.8021 6896.0468 84.7042 -67558.7077 -777.5142 0.0000 0.0000 21921.2605 -27288.0804 309.7804 -49209.3409 -27104.7865 309.4941 124.2979 147.4416 311484.0967 3.5529 3.4197 LDB: ============= START OF LOAD BALANCING ============== 5202.96 LDB: ============== END OF LOAD BALANCING =============== 5202.96 LDB: =============== DONE WITH MIGRATION ================ 5202.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5203.33 LDB: Largest compute 107 load 0.038888 is 12.8% of average load 0.302751 LDB: Average compute 0.011338 is 3.7% of average load 0.302751 LDB: TIME 5203.33 LOAD: AVG 0.302751 MAX 0.335987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5203.33 LOAD: AVG 0.302751 MAX 0.335987 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5203.34 LOAD: AVG 0.302751 MAX 0.320861 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5203.34 LDB: =============== DONE WITH MIGRATION ================ 5203.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41743000 -286.353 -55.2407 81.1348 -55.2407 -136.054 39.4607 81.1348 39.4607 213.357 GPRESSURE: 41743000 -284.562 142.392 37.6159 -183.341 -41.1571 110.384 121.04 58.6868 104.905 PRESSAVG: 41743000 -11.3216 9.8203 27.7773 9.8203 25.8513 -1.28684 27.7773 -1.28684 10.9355 GPRESSAVG: 41743000 -11.8265 10.9398 26.548 8.44606 25.2941 1.45401 27.5523 -2.69369 10.9753 TIMING: 41743000 CPU: 5201.93, 0.00901482/step Wall: 5201.93, 0.00901482/step, 20.6765 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41743000 1831.9440 10388.3105 6871.4452 85.9807 -67429.7996 -852.6069 0.0000 0.0000 21892.9586 -27211.7675 309.3805 -49104.7261 -27033.5992 309.1344 -69.6834 -73.6046 311625.6613 8.4884 8.1476 PRESSURE: 41743500 238.991 64.0538 -37.1066 64.0538 -1009.36 251.635 -37.1066 251.635 -422.728 GPRESSURE: 41743500 298.839 44.1648 56.832 67.7055 -963.628 130.832 -48.3976 319.599 -464.209 PRESSAVG: 41743500 -11.0462 -34.8043 -31.4323 -34.8043 -8.92976 -9.29227 -31.4323 -9.29227 -2.42254 GPRESSAVG: 41743500 -12.4233 -32.8948 -30.2352 -35.3027 -9.40617 -7.26171 -31.9078 -7.95542 -3.52677 TIMING: 41743500 CPU: 5206.43, 0.00899801/step Wall: 5206.43, 0.00899801/step, 20.6367 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41743500 1907.9272 10354.2935 6904.5258 83.7514 -67523.4828 -857.9008 0.0000 0.0000 21964.0337 -27166.8521 310.3849 -49130.8858 -26994.9389 310.3786 -397.6994 -376.3324 311462.4895 -7.4662 -8.4521 PRESSURE: 41744000 391.078 -97.3218 -80.5763 -97.3218 408.943 -132.054 -80.5763 -132.054 754.372 GPRESSURE: 41744000 338.622 -8.4954 15.9202 45.319 492.498 -139.15 -19.6181 -7.06819 819.444 PRESSAVG: 41744000 9.19318 -16.0964 -23.5639 -16.0964 34.4511 -24.1058 -23.5639 -24.1058 3.99543 GPRESSAVG: 41744000 7.57303 -16.6308 -25.2607 -15.474 31.7911 -25.6645 -23.5901 -22.8079 5.14332 TIMING: 41744000 CPU: 5210.93, 0.00898795/step Wall: 5210.93, 0.00898796/step, 20.6124 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41744000 1847.2381 10342.5459 6956.1056 84.1608 -67787.1261 -611.3146 0.0000 0.0000 21853.8755 -27314.5148 308.8281 -49168.3903 -27148.3032 310.4131 518.1309 550.1878 309904.1890 15.8799 14.8358 PRESSURE: 41744500 369.596 -245.259 -213.927 -245.259 -417.744 58.3706 -213.927 58.3706 776.451 GPRESSURE: 41744500 465.502 -90.2585 -149.279 -456.92 -479.233 83.9821 -369.759 -101.833 825.559 PRESSAVG: 41744500 17.9675 -9.89398 -30.2197 -9.89398 -21.3882 17.6508 -30.2197 17.6508 -9.97428 GPRESSAVG: 41744500 18.1055 -10.5037 -29.2688 -10.3049 -19.8215 17.8011 -29.2072 19.5207 -12.3671 TIMING: 41744500 CPU: 5215.43, 0.00901283/step Wall: 5215.43, 0.00901283/step, 20.6682 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41744500 1828.6940 10351.8989 6945.0807 94.8124 -67824.4606 -572.7526 0.0000 0.0000 21837.6838 -27339.0434 308.5993 -49176.7272 -27166.9080 310.3103 242.7676 270.6091 311184.8553 -4.4650 -4.6944 LDB: ============= START OF LOAD BALANCING ============== 5217.38 LDB: ============== END OF LOAD BALANCING =============== 5217.38 LDB: =============== DONE WITH MIGRATION ================ 5217.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5217.74 LDB: Largest compute 90 load 0.040194 is 13.3% of average load 0.301665 LDB: Average compute 0.011334 is 3.8% of average load 0.301665 LDB: TIME 5217.75 LOAD: AVG 0.301665 MAX 0.325982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5217.75 LOAD: AVG 0.301665 MAX 0.325982 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5217.75 LOAD: AVG 0.301665 MAX 0.318947 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5217.75 LDB: =============== DONE WITH MIGRATION ================ 5217.76 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41745000 WRITING COORDINATES TO RESTART FILE AT STEP 41745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41745000 -450.36 139.953 142.073 139.953 -694.857 223.141 142.073 223.141 275.481 GPRESSURE: 41745000 -570.293 121.238 116.05 90.3475 -473.847 279.137 115.031 -41.3196 195.309 PRESSAVG: 41745000 31.196 -17.1284 -16.5086 -17.1284 9.69516 -1.87334 -16.5086 -1.87334 4.7669 GPRESSAVG: 41745000 31.7834 -16.9784 -16.0994 -16.2968 10.4671 -1.27929 -17.3612 -3.27109 4.69316 TIMING: 41745000 CPU: 5219.97, 0.00906878/step Wall: 5219.97, 0.00906878/step, 20.7952 hours remaining, 3677.804688 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: 41745000 1859.0802 10303.7446 6877.3540 76.1432 -67825.3336 -806.8922 0.0000 0.0000 21854.1960 -27661.7078 308.8327 -49515.9038 -27484.9265 309.3449 -289.9121 -282.9437 310205.0865 15.2194 15.6479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41745000 PRESSURE: 41745500 -765.694 185.956 121.998 185.956 -918.128 -12.2578 121.998 -12.2578 312.709 GPRESSURE: 41745500 -609.954 182.488 115.411 205.137 -775.176 5.87561 311.85 128.553 141.076 PRESSAVG: 41745500 -16.9767 17.9125 -34.7829 17.9125 -2.1624 -64.8987 -34.7829 -64.8987 -0.0332396 GPRESSAVG: 41745500 -14.8027 19.3141 -35.2188 20.1485 -2.76588 -63.3652 -31.2425 -61.4994 -0.0135667 TIMING: 41745500 CPU: 5224.48, 0.00901729/step Wall: 5224.48, 0.0090173/step, 20.6759 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41745500 1848.9228 10305.6953 6950.6488 100.1160 -68013.9325 -700.6362 0.0000 0.0000 21830.2198 -27678.9659 308.4939 -49509.1858 -27509.0811 308.4716 -457.0377 -414.6847 311235.0680 -6.3908 -5.8607 PRESSURE: 41746000 0.363498 -190.776 -192.252 -190.776 15.7456 -23.0541 -192.252 -23.0541 55.8894 GPRESSURE: 41746000 -30.6726 -381.288 -173.163 -100.559 70.1092 -8.46927 -67.4982 -14.5042 120.923 PRESSAVG: 41746000 59.7895 2.51556 -68.7651 2.51556 -87.7939 -35.3447 -68.7651 -35.3447 25.5623 GPRESSAVG: 41746000 58.0929 0.433513 -69.8354 2.85829 -86.4023 -33.2823 -68.2758 -36.7869 25.4474 TIMING: 41746000 CPU: 5229, 0.00904459/step Wall: 5229, 0.00904459/step, 20.7372 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41746000 1817.3807 10340.0711 6904.0873 77.2668 -67774.9795 -625.7369 0.0000 0.0000 22138.2119 -27123.6984 312.8463 -49261.9104 -26951.7943 309.4669 23.9995 53.4533 310307.4322 -0.8140 -0.9540 LDB: ============= START OF LOAD BALANCING ============== 5231.84 LDB: ============== END OF LOAD BALANCING =============== 5231.84 LDB: =============== DONE WITH MIGRATION ================ 5231.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5232.2 LDB: Largest compute 2500 load 0.037909 is 12.6% of average load 0.300669 LDB: Average compute 0.011349 is 3.8% of average load 0.300669 LDB: TIME 5232.21 LOAD: AVG 0.300669 MAX 0.326616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5232.21 LOAD: AVG 0.300669 MAX 0.326616 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5232.21 LOAD: AVG 0.300669 MAX 0.318231 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5232.21 LDB: =============== DONE WITH MIGRATION ================ 5232.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41746500 -113.199 152.197 244.72 152.197 358.31 -71.1918 244.72 -71.1918 -356.873 GPRESSURE: 41746500 -74.123 -22.784 268.231 64.8269 378.363 -43.5301 140.95 -107.92 -403.985 PRESSAVG: 41746500 -68.1136 -20.6006 -49.6063 -20.6006 43.4499 8.29786 -49.6063 8.29786 12.788 GPRESSAVG: 41746500 -69.0059 -20.7344 -52.2299 -21.9432 44.4108 9.5104 -48.5228 9.64596 13.9929 TIMING: 41746500 CPU: 5233.53, 0.00905239/step Wall: 5233.53, 0.00905239/step, 20.7539 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41746500 1878.2439 10407.3581 6908.8573 83.4269 -67873.3636 -607.1396 0.0000 0.0000 21963.8773 -27238.7396 310.3826 -49202.6170 -27054.1795 310.4455 -37.2539 -33.2486 310927.2959 -3.9586 -3.5341 PRESSURE: 41747000 709.128 -434.314 -218.401 -434.314 -96.8361 316.719 -218.401 316.719 -55.9131 GPRESSURE: 41747000 692.98 -251.04 -227.698 -205.284 -34.24 268.879 -218.595 128.98 -115.686 PRESSAVG: 41747000 24.6344 10.4247 0.0238167 10.4247 -0.364487 -20.7071 0.0238167 -20.7071 -45.1008 GPRESSAVG: 41747000 24.4593 10.8651 0.210972 10.456 -1.13791 -20.7037 2.00731 -23.1269 -44.8563 TIMING: 41747000 CPU: 5238.01, 0.00897268/step Wall: 5238.01, 0.00897268/step, 20.5699 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41747000 1881.8492 10340.7676 6889.9668 81.5422 -67900.4704 -447.1727 0.0000 0.0000 21944.9569 -27208.5604 310.1153 -49153.5173 -27033.8282 309.7883 185.4596 181.0183 310046.6776 -6.9436 -7.1783 PRESSURE: 41747500 -62.7888 156.787 60.4012 156.787 -388.649 -280.292 60.4012 -280.292 -450.551 GPRESSURE: 41747500 -9.96039 134.704 -53.1394 18.5865 -394.891 -65.1542 -10.8962 -322.809 -442.884 PRESSAVG: 41747500 12.593 -19.4217 -11.0975 -19.4217 1.65302 -17.9122 -11.0975 -17.9122 -26.165 GPRESSAVG: 41747500 13.0847 -19.2613 -11.0282 -21.8549 1.00713 -18.5849 -12.6018 -16.9958 -26.3528 TIMING: 41747500 CPU: 5242.49, 0.00896455/step Wall: 5242.49, 0.00896454/step, 20.55 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41747500 1866.0595 10422.7852 6924.4954 87.8105 -67454.5713 -943.1868 0.0000 0.0000 22121.0417 -26975.5658 312.6036 -49096.6075 -26796.8518 311.1605 -300.6630 -282.5786 311498.2387 -3.9730 -4.0870 LDB: ============= START OF LOAD BALANCING ============== 5246.23 LDB: ============== END OF LOAD BALANCING =============== 5246.23 LDB: =============== DONE WITH MIGRATION ================ 5246.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5246.6 LDB: Largest compute 1398 load 0.037947 is 12.6% of average load 0.301759 LDB: Average compute 0.011306 is 3.7% of average load 0.301759 LDB: TIME 5246.6 LOAD: AVG 0.301759 MAX 0.329115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5246.6 LOAD: AVG 0.301759 MAX 0.329115 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5246.6 LOAD: AVG 0.301759 MAX 0.319854 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5246.61 LDB: =============== DONE WITH MIGRATION ================ 5246.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 41748000 -85.2278 269.364 438.608 269.364 -22.1231 186.864 438.608 186.864 123.128 GPRESSURE: 41748000 -86.9463 340.649 380.72 307.242 -39.5844 100.322 292.719 236.379 158.284 PRESSAVG: 41748000 -49.2883 33.6044 -41.6796 33.6044 24.8424 -29.6768 -41.6796 -29.6768 -11.1321 GPRESSAVG: 41748000 -50.2595 32.6645 -42.2335 32.8678 22.0151 -30.4795 -41.239 -31.0073 -11.6339 TIMING: 41748000 CPU: 5247, 0.00901695/step Wall: 5247, 0.00901696/step, 20.6689 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41748000 1823.2312 10433.0814 6931.9172 91.7202 -67420.3263 -849.4661 0.0000 0.0000 21982.1036 -27007.7388 310.6402 -48989.8424 -26844.0797 310.6574 5.2591 10.5845 310430.4787 -11.8593 -13.2928 PRESSURE: 41748500 306.232 60.4928 247.678 60.4928 -40.1349 261.343 247.678 261.343 -258.178 GPRESSURE: 41748500 312.728 79.3792 325.876 109.478 61.9384 349.108 132.795 154.46 -284.376 PRESSAVG: 41748500 62.5712 65.2084 -34.9066 65.2084 -80.8383 -26.731 -34.9066 -26.731 34.0516 GPRESSAVG: 41748500 64.6113 65.6937 -35.3321 64.081 -81.4642 -24.5481 -33.7892 -27.1156 33.6509 TIMING: 41748500 CPU: 5251.48, 0.0089472/step Wall: 5251.48, 0.0089472/step, 20.5077 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41748500 1870.1106 10431.2592 6947.0832 84.2599 -67828.4675 -439.2783 0.0000 0.0000 21824.5507 -27110.4822 308.4137 -48935.0329 -26940.4235 310.9411 2.6396 30.0970 312086.4571 5.2615 5.5993 PRESSURE: 41749000 -2.2662 -305.432 129.25 -305.432 -420.722 472 129.25 472 149.703 GPRESSURE: 41749000 34.3622 -299.72 -20.8321 -280.064 -353.318 326.136 115.803 307.197 78.1326 PRESSAVG: 41749000 23.5928 67.781 18.8741 67.781 29.2164 -11.2087 18.8741 -11.2087 15.145 GPRESSAVG: 41749000 22.7975 67.6461 18.7704 66.7505 31.2162 -11.7173 20.0779 -10.9137 14.8592 TIMING: 41749000 CPU: 5255.96, 0.00897014/step Wall: 5255.96, 0.00897014/step, 20.5591 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41749000 1838.4724 10345.9716 6942.0905 91.1273 -67596.0266 -707.8366 0.0000 0.0000 21964.4277 -27121.7738 310.3904 -49086.2015 -26957.0732 311.0269 -91.0950 -80.2744 312116.8693 22.6514 22.9576 LDB: ============= START OF LOAD BALANCING ============== 5260.59 LDB: ============== END OF LOAD BALANCING =============== 5260.59 LDB: =============== DONE WITH MIGRATION ================ 5260.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5260.95 LDB: Largest compute 2605 load 0.037623 is 12.5% of average load 0.300314 LDB: Average compute 0.011278 is 3.8% of average load 0.300314 LDB: TIME 5260.95 LOAD: AVG 0.300314 MAX 0.335466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5260.96 LOAD: AVG 0.300314 MAX 0.335466 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5260.96 LOAD: AVG 0.300314 MAX 0.318228 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5260.96 LDB: =============== DONE WITH MIGRATION ================ 5260.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 41749500 120.884 -145.979 90.8397 -145.979 -33.6917 -477.986 90.8397 -477.986 247.323 GPRESSURE: 41749500 146.519 -92.0928 211.199 -244.804 -44.9348 -346.861 -83.4833 -358.533 240.042 PRESSAVG: 41749500 55.8881 -0.988235 -20.1849 -0.988235 -42.0159 49.9527 -20.1849 49.9527 -8.44028 GPRESSAVG: 41749500 57.1357 -0.80629 -19.5719 -0.298805 -44.2957 51.6217 -21.4129 48.788 -8.81533 TIMING: 41749500 CPU: 5260.44, 0.00896123/step Wall: 5260.44, 0.00896122/step, 20.5374 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41749500 1843.3866 10294.6513 6949.4635 89.8490 -67713.6002 -485.1880 0.0000 0.0000 21996.4080 -27025.0298 310.8423 -49021.4377 -26858.4011 311.2924 111.5050 113.8755 312314.9192 1.8106 1.3416 WRITING COORDINATES TO DCD FILE AT STEP 41750000 WRITING COORDINATES TO RESTART FILE AT STEP 41750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41750000 -418.781 -170.723 83.2989 -170.723 285.687 61.6057 83.2989 61.6057 -977.238 GPRESSURE: 41750000 -434.874 -228.421 23.9358 -149.988 205.194 124.821 -61.3394 139.369 -882.752 PRESSAVG: 41750000 19.9102 55.6102 13.6762 55.6102 -13.2164 -19.1199 13.6762 -19.1199 -10.335 GPRESSAVG: 41750000 21.0125 53.8546 13.2917 54.2544 -12.9449 -18.3739 13.4739 -19.3751 -11.113 TIMING: 41750000 CPU: 5264.91, 0.00893627/step Wall: 5264.91, 0.00893627/step, 20.4789 hours remaining, 3677.804688 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: 41750000 1856.2645 10258.7927 6965.0667 83.3707 -67751.7215 -693.2750 0.0000 0.0000 21995.9076 -27285.5944 310.8353 -49281.5020 -27099.2162 310.4720 -370.1107 -370.8108 312312.4285 -1.2138 -1.0151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41750000 PRESSURE: 41750500 -510.901 -25.0812 351.706 -25.0812 -595.288 244.803 351.706 244.803 -11.923 GPRESSURE: 41750500 -561.083 94.7668 334.06 48.5554 -525.615 229.674 253.418 339.391 -32.0077 PRESSAVG: 41750500 90.2716 -42.1361 20.2521 -42.1361 -87.4787 66.8924 20.2521 66.8924 -9.74605 GPRESSAVG: 41750500 89.5215 -42.7553 22.3608 -42.8499 -87.8983 66.327 20.3616 67.3048 -10.6091 TIMING: 41750500 CPU: 5269.4, 0.00898087/step Wall: 5269.4, 0.00898087/step, 20.5799 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41750500 1840.1780 10321.4527 6937.1948 85.5934 -67615.8111 -720.0392 0.0000 0.0000 21814.7392 -27336.6922 308.2751 -49151.4314 -27170.5269 309.6680 -372.7040 -372.9019 311978.2782 -2.3177 -2.9953 LDB: ============= START OF LOAD BALANCING ============== 5274.92 LDB: ============== END OF LOAD BALANCING =============== 5274.92 LDB: =============== DONE WITH MIGRATION ================ 5274.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5275.28 LDB: Largest compute 1398 load 0.037907 is 12.6% of average load 0.301958 LDB: Average compute 0.011282 is 3.7% of average load 0.301958 LDB: TIME 5275.28 LOAD: AVG 0.301958 MAX 0.332844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5275.28 LOAD: AVG 0.301958 MAX 0.332844 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5275.28 LOAD: AVG 0.301958 MAX 0.318964 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5275.29 LDB: =============== DONE WITH MIGRATION ================ 5275.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 41751000 334.363 -249.427 -247.996 -249.427 -259.03 457.977 -247.996 457.977 -680.26 GPRESSURE: 41751000 316.337 -113.833 -152.746 -145.597 -221.211 346.645 -369.076 500.335 -692.992 PRESSAVG: 41751000 45.0554 19.5037 53.2302 19.5037 -75.8613 37.0933 53.2302 37.0933 14.6532 GPRESSAVG: 41751000 49.5906 20.0753 53.2286 18.8247 -75.8996 36.0066 53.0111 40.1575 12.5753 TIMING: 41751000 CPU: 5273.89, 0.00897135/step Wall: 5273.89, 0.00897136/step, 20.5569 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41751000 1972.7086 10367.0101 6914.4403 76.6910 -67930.4162 -527.9942 0.0000 0.0000 21897.9715 -27229.5887 309.4513 -49127.5603 -27059.0314 308.7422 -201.6425 -199.2891 311858.6718 -5.3842 -4.5779 PRESSURE: 41751500 49.4775 273.679 -351.757 273.679 69.0309 233.469 -351.757 233.469 -89.1423 GPRESSURE: 41751500 89.8391 450.51 -342.208 -109.966 34.4274 298.555 -215.724 9.40274 -79.4522 PRESSAVG: 41751500 0.549135 8.54502 -10.9534 8.54502 -31.0677 33.5218 -10.9534 33.5218 -21.4438 GPRESSAVG: 41751500 -0.838023 8.47348 -13.8351 7.22751 -30.8792 34.8168 -9.04312 31.8286 -21.1217 TIMING: 41751500 CPU: 5278.36, 0.00894439/step Wall: 5278.36, 0.00894439/step, 20.4938 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41751500 1882.7160 10368.8349 6903.5777 84.1297 -67630.5094 -659.6202 0.0000 0.0000 21803.5404 -27247.3308 308.1168 -49050.8712 -27078.8058 310.3253 9.7887 14.9381 312459.9447 -17.3208 -17.6130 PRESSURE: 41752000 -67.8815 475.429 -167.402 475.429 -72.6472 279.602 -167.402 279.602 284.904 GPRESSURE: 41752000 71.0244 372.43 -75.069 291.328 -144.332 145.697 -97.2351 39.1731 261.402 PRESSAVG: 41752000 22.9991 26.372 -23.4984 26.372 -26.6178 -27.5915 -23.4984 -27.5915 31.4645 GPRESSAVG: 41752000 24.6187 26.2018 -21.8819 26.8652 -24.8153 -25.6774 -23.2927 -24.8199 32.4756 TIMING: 41752000 CPU: 5282.82, 0.00891831/step Wall: 5282.82, 0.00891831/step, 20.4328 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41752000 1953.5651 10387.9592 6888.3707 80.7816 -67778.6393 -527.2079 0.0000 0.0000 21876.8355 -27118.3350 309.1526 -48995.1705 -26942.4982 310.8684 48.1250 62.6981 311640.4849 9.2819 10.7597 PRESSURE: 41752500 -135.539 -414.605 186.084 -414.605 -249.812 -36.1745 186.084 -36.1745 285.949 GPRESSURE: 41752500 -15.4839 -173.411 16.7868 -415.371 -263.416 -134.335 344.162 202.291 257.407 PRESSAVG: 41752500 55.3792 -23.9907 56.3175 -23.9907 3.47801 -32.6051 56.3175 -32.6051 -1.59532 GPRESSAVG: 41752500 56.2259 -25.7418 55.9998 -23.865 1.68178 -31.2242 55.9706 -33.5578 -1.85138 TIMING: 41752500 CPU: 5287.31, 0.00898148/step Wall: 5287.31, 0.00898149/step, 20.5763 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41752500 1854.4410 10340.7800 6918.1949 83.9894 -67741.8168 -672.9199 0.0000 0.0000 21872.3821 -27344.9494 309.0897 -49217.3315 -27182.6570 309.6538 -33.1341 -7.1642 311109.0423 19.0873 18.6854 LDB: ============= START OF LOAD BALANCING ============== 5289.25 LDB: ============== END OF LOAD BALANCING =============== 5289.26 LDB: =============== DONE WITH MIGRATION ================ 5289.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5289.61 LDB: Largest compute 130 load 0.039254 is 13.0% of average load 0.301455 LDB: Average compute 0.011319 is 3.8% of average load 0.301455 LDB: TIME 5289.62 LOAD: AVG 0.301455 MAX 0.32738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5289.62 LOAD: AVG 0.301455 MAX 0.32738 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5289.62 LOAD: AVG 0.301455 MAX 0.319526 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5289.62 LDB: =============== DONE WITH MIGRATION ================ 5289.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 41753000 -157.622 -128.434 -110.553 -128.434 17.2288 15.1825 -110.553 15.1825 105.536 GPRESSURE: 41753000 -220.999 -387.23 -124.864 -9.31772 201.778 -147.699 -166.208 89.5631 47.0343 PRESSAVG: 41753000 5.51745 -1.41974 16.2351 -1.41974 -6.29963 -30.6557 16.2351 -30.6557 32.7389 GPRESSAVG: 41753000 4.91288 -0.596311 13.7002 -2.40792 -4.63036 -31.3851 16.5183 -30.836 33.117 TIMING: 41753000 CPU: 5291.81, 0.00900566/step Wall: 5291.81, 0.00900566/step, 20.6305 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41753000 1833.3279 10300.1386 6905.3010 93.1158 -67927.4149 -510.7236 0.0000 0.0000 21853.5059 -27452.7494 308.8229 -49306.2553 -27283.2032 309.1838 -11.6190 9.2710 312083.6342 10.6523 11.1332 PRESSURE: 41753500 -404.259 283.326 200.474 283.326 -472.865 318.44 200.474 318.44 -708.072 GPRESSURE: 41753500 -342.355 218.741 248.426 389.077 -457.603 279.043 144.673 160.302 -675.076 PRESSAVG: 41753500 -9.65606 5.80088 -2.58884 5.80088 -34.8678 -35.4545 -2.58884 -35.4545 -9.92668 GPRESSAVG: 41753500 -10.393 7.14816 -1.21295 5.41196 -35.1391 -36.1726 -3.00673 -34.7342 -11.59 TIMING: 41753500 CPU: 5296.31, 0.0089921/step Wall: 5296.31, 0.0089921/step, 20.5981 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41753500 1871.6023 10337.0821 6918.0114 91.4974 -67692.7397 -676.3994 0.0000 0.0000 21782.3909 -27368.5550 307.8180 -49150.9459 -27202.1227 309.1401 -528.3987 -491.6781 311917.3566 -18.1502 -19.0407 PRESSURE: 41754000 518.202 -269.95 423.235 -269.95 100.238 -134.065 423.235 -134.065 585.685 GPRESSURE: 41754000 583.815 -57.9138 334.279 -231.62 45.4771 -353.824 292.941 -212.23 678.017 PRESSAVG: 41754000 23.2531 -12.5464 38.9925 -12.5464 2.525 -43.1316 38.9925 -43.1316 16.0313 GPRESSAVG: 41754000 23.0597 -11.1713 39.5136 -11.4804 2.94634 -39.6823 37.7865 -45.6519 14.6865 TIMING: 41754000 CPU: 5300.81, 0.00899851/step Wall: 5300.81, 0.00899851/step, 20.6116 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41754000 1832.3465 10271.7257 6885.9966 87.2912 -67731.3884 -458.5455 0.0000 0.0000 21814.7885 -27297.7854 308.2758 -49112.5739 -27130.9213 308.6591 401.3748 435.7694 312339.7384 13.9365 13.5642 LDB: ============= START OF LOAD BALANCING ============== 5303.65 LDB: ============== END OF LOAD BALANCING =============== 5303.65 LDB: =============== DONE WITH MIGRATION ================ 5303.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5304.02 LDB: Largest compute 130 load 0.040097 is 13.3% of average load 0.302007 LDB: Average compute 0.011333 is 3.8% of average load 0.302007 LDB: TIME 5304.02 LOAD: AVG 0.302007 MAX 0.328658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5304.02 LOAD: AVG 0.302007 MAX 0.328658 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5304.02 LOAD: AVG 0.302007 MAX 0.320064 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5304.03 LDB: =============== DONE WITH MIGRATION ================ 5304.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 41754500 356.269 166.815 72.6063 166.815 106.667 -307.96 72.6063 -307.96 -131.094 GPRESSURE: 41754500 228.49 11.126 -27.7621 156.134 201.06 -141.409 122.914 -442.129 -24.4151 PRESSAVG: 41754500 66.2219 2.84495 19.0666 2.84495 -6.70714 20.7406 19.0666 20.7406 16.9999 GPRESSAVG: 41754500 65.0848 2.8381 17.3611 1.33995 -8.3565 19.9896 19.7601 19.3475 18.9371 TIMING: 41754500 CPU: 5305.31, 0.00899873/step Wall: 5305.31, 0.00899873/step, 20.6108 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41754500 1898.2788 10375.3216 6919.6151 86.0479 -67803.5174 -572.9926 0.0000 0.0000 21779.9807 -27317.2658 307.7839 -49097.2465 -27150.3837 308.8270 110.6140 135.0449 311833.4810 25.5049 25.2218 WRITING COORDINATES TO DCD FILE AT STEP 41755000 WRITING COORDINATES TO RESTART FILE AT STEP 41755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41755000 -311.431 -248.114 92.9357 -248.114 53.9882 -304.653 92.9357 -304.653 -441.855 GPRESSURE: 41755000 -53.3096 -206.916 -74.3992 -190.775 -110.449 -194.639 111.67 -184.376 -520.414 PRESSAVG: 41755000 -26.4596 -79.4708 -29.1469 -79.4708 17.286 20.1167 -29.1469 20.1167 -34.181 GPRESSAVG: 41755000 -25.5361 -77.5291 -28.1746 -79.6014 16.8066 19.3741 -30.6702 21.5104 -33.9873 TIMING: 41755000 CPU: 5309.81, 0.00900862/step Wall: 5309.81, 0.00900862/step, 20.6322 hours remaining, 3677.804688 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: 41755000 1825.3020 10350.7696 6870.7719 80.4569 -67677.6998 -644.2742 0.0000 0.0000 21900.9370 -27293.7366 309.4932 -49194.6736 -27114.7076 309.7315 -233.0993 -228.0576 312278.0287 -14.4515 -14.2389 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41755000 PRESSURE: 41755500 474.162 -176.546 -353.676 -176.546 155.099 -76.2646 -353.676 -76.2646 646.938 GPRESSURE: 41755500 525.382 -130.464 -265.139 -33.0174 222.97 214.289 -321.14 -74.9102 582.31 PRESSAVG: 41755500 69.882 -21.7476 -96.2717 -21.7476 -22.2704 -20.087 -96.2717 -20.087 21.7902 GPRESSAVG: 41755500 69.6139 -19.6377 -95.8315 -20.6501 -20.8106 -20.3105 -96.7455 -18.7674 23.0615 TIMING: 41755500 CPU: 5314.31, 0.00899412/step Wall: 5314.31, 0.00899412/step, 20.5978 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41755500 1807.3487 10261.1331 6943.0654 72.8026 -67869.3224 -529.2677 0.0000 0.0000 22067.0033 -27247.2370 311.8400 -49314.2403 -27071.7712 309.5737 425.3999 443.5541 311407.3105 23.1339 23.9549 LDB: ============= START OF LOAD BALANCING ============== 5318.05 LDB: ============== END OF LOAD BALANCING =============== 5318.05 LDB: =============== DONE WITH MIGRATION ================ 5318.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5318.41 LDB: Largest compute 130 load 0.042378 is 14.1% of average load 0.301467 LDB: Average compute 0.011362 is 3.8% of average load 0.301467 LDB: TIME 5318.42 LOAD: AVG 0.301467 MAX 0.325724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5318.42 LOAD: AVG 0.301467 MAX 0.325724 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5318.42 LOAD: AVG 0.301467 MAX 0.319124 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5318.42 LDB: =============== DONE WITH MIGRATION ================ 5318.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 41756000 -705.819 174.2 -83.1957 174.2 712.594 -147.893 -83.1957 -147.893 49.823 GPRESSURE: 41756000 -509.328 181.103 -125.973 216.235 507.151 -7.49589 -91.1068 -150.872 88.4585 PRESSAVG: 41756000 53.134 33.5974 -16.0133 33.5974 -67.5252 147.098 -16.0133 147.098 3.55114 GPRESSAVG: 41756000 54.1798 35.1992 -15.2715 33.7912 -67.0909 146.918 -14.7869 148.417 2.26911 TIMING: 41756000 CPU: 5318.81, 0.00900043/step Wall: 5318.81, 0.00900043/step, 20.611 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41756000 1840.8534 10310.0033 6933.2462 74.9512 -67673.6073 -656.0057 0.0000 0.0000 21892.3290 -27278.2299 309.3716 -49170.5589 -27107.4665 309.6629 18.8659 28.7606 311865.1221 -3.6133 -3.5473 PRESSURE: 41756500 113.793 -351.583 -273.641 -351.583 -246.661 -82.9779 -273.641 -82.9779 345.713 GPRESSURE: 41756500 161.228 -287.858 -202.213 -270.584 -174.451 49.8097 -114.506 -45.1858 275.084 PRESSAVG: 41756500 9.1523 -20.937 -64.1359 -20.937 -18.4396 -29.6386 -64.1359 -29.6386 -3.43193 GPRESSAVG: 41756500 8.92633 -21.7896 -64.6096 -18.6965 -18.0281 -29.2296 -63.2005 -32.0031 -3.42181 TIMING: 41756500 CPU: 5323.29, 0.00896265/step Wall: 5323.29, 0.00896265/step, 20.5232 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41756500 1857.1582 10222.2774 6863.4232 81.5436 -67590.4825 -668.2985 0.0000 0.0000 21889.5497 -27344.8289 309.3323 -49234.3786 -27170.4828 309.7486 70.9484 87.2869 312108.7533 -4.2397 -4.1745 PRESSURE: 41757000 -736.519 -19.8955 290.662 -19.8955 -1402.82 -308.702 290.662 -308.702 -693.251 GPRESSURE: 41757000 -737.115 119.499 345.997 82.3395 -1391.43 -395.014 303.49 -160.656 -705.915 PRESSAVG: 41757000 10.7679 3.19327 -57.7239 3.19327 2.11146 6.43634 -57.7239 6.43634 8.88586 GPRESSAVG: 41757000 12.0644 3.44151 -57.4179 4.39886 1.01819 6.0443 -60.1787 8.81391 9.40748 TIMING: 41757000 CPU: 5327.75, 0.00891434/step Wall: 5327.75, 0.00891434/step, 20.4114 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41757000 1896.4823 10381.8224 6933.9533 91.4443 -67593.8672 -754.2624 0.0000 0.0000 21942.1424 -27102.2851 310.0755 -49044.4275 -26926.2128 310.1647 -944.1978 -944.8186 312477.0159 7.2551 7.4967 LDB: ============= START OF LOAD BALANCING ============== 5332.38 LDB: ============== END OF LOAD BALANCING =============== 5332.38 LDB: =============== DONE WITH MIGRATION ================ 5332.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5332.74 LDB: Largest compute 2529 load 0.041187 is 13.7% of average load 0.300756 LDB: Average compute 0.011326 is 3.8% of average load 0.300756 LDB: TIME 5332.75 LOAD: AVG 0.300756 MAX 0.322759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5332.75 LOAD: AVG 0.300756 MAX 0.322759 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5332.75 LOAD: AVG 0.300756 MAX 0.318666 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5332.75 LDB: =============== DONE WITH MIGRATION ================ 5332.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 41757500 397.456 -171.96 568.815 -171.96 365.973 137.274 568.815 137.274 1048.85 GPRESSURE: 41757500 446.435 -28.659 477.518 -133.346 400.817 110.625 520.196 29.4537 1007.52 PRESSAVG: 41757500 -2.06265 15.0247 -43.8074 15.0247 -1.13756 -15.7483 -43.8074 -15.7483 -5.11125 GPRESSAVG: 41757500 -4.62214 14.5002 -43.955 13.2917 -1.19877 -16.7707 -42.4448 -16.0525 -4.21955 TIMING: 41757500 CPU: 5332.25, 0.00900244/step Wall: 5332.25, 0.00900243/step, 20.6118 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41757500 1906.1049 10384.3590 6917.3460 83.8928 -68000.9392 -426.8557 0.0000 0.0000 21884.9527 -27251.1396 309.2673 -49136.0923 -27077.7778 310.1074 604.0918 618.2563 311124.1183 -2.7705 -3.3468 PRESSURE: 41758000 -642.619 274.645 -169.645 274.645 -118.52 54.2143 -169.645 54.2143 -267.065 GPRESSURE: 41758000 -585.392 354.989 -73.0791 149.965 -222.042 -29.5781 -183.666 -78.0555 -182.724 PRESSAVG: 41758000 -28.1451 5.50262 -28.7826 5.50262 46.1062 23.7847 -28.7826 23.7847 -9.10606 GPRESSAVG: 41758000 -26.3714 5.00731 -29.3095 3.82822 46.7981 21.9301 -28.8387 24.0616 -8.6402 TIMING: 41758000 CPU: 5336.73, 0.00897191/step Wall: 5336.73, 0.00897192/step, 20.5407 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41758000 1854.1450 10334.6094 6923.3269 82.6129 -67754.3979 -718.2491 0.0000 0.0000 21728.6506 -27549.3021 307.0585 -49277.9528 -27380.4493 310.1303 -342.7348 -330.0523 311157.6262 2.9517 3.9288 PRESSURE: 41758500 -294.499 -139.332 26.9461 -139.332 -664.428 342.754 26.9461 342.754 189.171 GPRESSURE: 41758500 -275.712 -318.407 -81.6089 -94.3282 -610.692 390.217 -205.813 226.311 212.726 PRESSAVG: 41758500 35.8234 9.16672 -20.6861 9.16672 -26.3856 -53.0613 -20.6861 -53.0613 18.7952 GPRESSAVG: 41758500 36.7377 9.48939 -20.8939 8.95413 -25.9421 -51.3281 -19.1696 -50.9127 20.3829 TIMING: 41758500 CPU: 5341.22, 0.00898384/step Wall: 5341.22, 0.00898384/step, 20.5668 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41758500 1842.5417 10423.8516 6900.3214 76.7956 -67697.0093 -791.4635 0.0000 0.0000 21885.1817 -27359.7809 309.2706 -49244.9626 -27188.0843 309.6072 -256.5855 -224.5593 311364.8964 9.4110 10.3928 LDB: ============= START OF LOAD BALANCING ============== 5346.74 LDB: ============== END OF LOAD BALANCING =============== 5346.74 LDB: =============== DONE WITH MIGRATION ================ 5346.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5347.1 LDB: Largest compute 130 load 0.039780 is 13.2% of average load 0.301249 LDB: Average compute 0.011364 is 3.8% of average load 0.301249 LDB: TIME 5347.1 LOAD: AVG 0.301249 MAX 0.326982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5347.1 LOAD: AVG 0.301249 MAX 0.326982 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5347.1 LOAD: AVG 0.301249 MAX 0.319145 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5347.11 LDB: =============== DONE WITH MIGRATION ================ 5347.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41759000 -845.514 237.192 -173.291 237.192 -725.713 -209.638 -173.291 -209.638 -955.716 GPRESSURE: 41759000 -874.187 160.852 -185.382 104.302 -712.092 -248.729 -107.276 -281.834 -933.955 PRESSAVG: 41759000 31.3138 69.0563 -50.9828 69.0563 -80.1007 43.0563 -50.9828 43.0563 29.8826 GPRESSAVG: 41759000 28.1434 68.0172 -48.0857 70.0582 -77.9657 42.8833 -53.2801 44.0716 28.4391 TIMING: 41759000 CPU: 5345.7, 0.00895316/step Wall: 5345.7, 0.00895316/step, 20.4953 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41759000 1874.5484 10259.0763 6924.4198 88.5230 -67846.7904 -808.3701 0.0000 0.0000 21896.7074 -27611.8856 309.4334 -49508.5929 -27434.7660 308.7582 -842.3146 -840.0780 310801.1836 -6.3015 -7.1278 PRESSURE: 41759500 232.123 -44.2215 8.29803 -44.2215 64.4915 181.496 8.29803 181.496 106.844 GPRESSURE: 41759500 305.473 -42.1167 31.9369 -26.8402 48.7559 119.727 -98.0852 -26.1685 52.2126 PRESSAVG: 41759500 22.8577 85.5025 -52.6937 85.5025 -10.3454 -12.451 -52.6937 -12.451 -13.0842 GPRESSAVG: 41759500 23.3536 86.3189 -51.6814 86.9066 -11.2412 -10.9379 -53.7482 -14.1882 -12.1192 TIMING: 41759500 CPU: 5350.19, 0.00898035/step Wall: 5350.19, 0.00898035/step, 20.5563 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41759500 1872.7981 10412.1701 6903.6349 82.0950 -67867.9325 -678.3226 0.0000 0.0000 22010.9061 -27264.6509 311.0472 -49275.5570 -27091.3868 309.0507 134.4861 135.4803 309637.9950 -0.1906 -0.0023 WRITING COORDINATES TO DCD FILE AT STEP 41760000 WRITING COORDINATES TO RESTART FILE AT STEP 41760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41760000 -113.049 92.4537 137.127 92.4537 -121.993 -74.6139 137.127 -74.6139 260.356 GPRESSURE: 41760000 -194.939 77.2943 208.971 64.7007 84.1546 -184.353 13.5022 -153.436 216.081 PRESSAVG: 41760000 3.76962 110.32 13.8139 110.32 -21.6019 -14.3479 13.8139 -14.3479 12.905 GPRESSAVG: 41760000 2.37089 109.893 12.6541 108.723 -21.0425 -14.9072 14.7182 -12.7052 13.252 TIMING: 41760000 CPU: 5354.7, 0.00901489/step Wall: 5354.7, 0.00901489/step, 20.6341 hours remaining, 3677.804688 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: 41760000 1859.6750 10349.1317 6929.7305 69.7336 -67659.0887 -796.9942 0.0000 0.0000 21962.1718 -27285.6404 310.3585 -49247.8122 -27125.4661 309.3070 8.4382 35.0987 310024.2708 -1.6424 -1.8065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41760000 PRESSURE: 41760500 11.5951 581.148 -173.471 581.148 -100.756 88.0304 -173.471 88.0304 36.6622 GPRESSURE: 41760500 -25.4361 415.145 -70.8294 547.387 12.0042 176.877 -125.462 -84.0263 -25.0998 PRESSAVG: 41760500 -18.5775 61.9677 -7.28472 61.9677 -17.725 11.5029 -7.28472 11.5029 -4.25745 GPRESSAVG: 41760500 -17.2071 63.0162 -8.95741 63.0262 -18.5116 11.0753 -9.00342 10.4769 -3.5436 TIMING: 41760500 CPU: 5359.19, 0.00897329/step Wall: 5359.19, 0.00897329/step, 20.5376 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41760500 1890.3700 10401.7286 6903.7924 77.5969 -68033.5071 -409.9318 0.0000 0.0000 21833.1283 -27336.8228 308.5350 -49169.9511 -27181.8315 309.5722 -17.4994 -12.8439 309481.5261 -13.5200 -13.0874 LDB: ============= START OF LOAD BALANCING ============== 5361.13 LDB: ============== END OF LOAD BALANCING =============== 5361.13 LDB: =============== DONE WITH MIGRATION ================ 5361.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5361.5 LDB: Largest compute 280 load 0.037030 is 12.2% of average load 0.302724 LDB: Average compute 0.011385 is 3.8% of average load 0.302724 LDB: TIME 5361.5 LOAD: AVG 0.302724 MAX 0.328573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5361.51 LOAD: AVG 0.302724 MAX 0.328573 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5361.51 LOAD: AVG 0.302724 MAX 0.320665 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5361.51 LDB: =============== DONE WITH MIGRATION ================ 5361.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 41761000 537.307 -397.461 624.071 -397.461 62.9077 218.729 624.071 218.729 794.505 GPRESSURE: 41761000 487.832 -92.2558 708.171 -376.433 110.068 346.774 485.752 113.666 829.795 PRESSAVG: 41761000 49.2199 49.9377 -53.3136 49.9377 -48.1642 43.4344 -53.3136 43.4344 -12.871 GPRESSAVG: 41761000 50.4017 53.7253 -53.5716 49.5227 -46.6487 44.8213 -53.6057 43.0358 -12.0019 TIMING: 41761000 CPU: 5363.73, 0.00908098/step Wall: 5363.73, 0.00908098/step, 20.7828 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41761000 1836.1675 10395.7494 6849.7692 71.2293 -67855.6584 -632.3797 0.0000 0.0000 21812.8366 -27522.2862 308.2482 -49335.1228 -27354.1708 309.7459 464.9064 475.8983 309456.8455 -3.9384 -2.7496 PRESSURE: 41761500 543.392 372.682 -302.912 372.682 371.647 -272.88 -302.912 -272.88 501.564 GPRESSURE: 41761500 579.145 441.871 -281.136 262.103 448.832 -147.61 -260.428 -414.519 487.126 PRESSAVG: 41761500 101.369 78.2842 1.4527 78.2842 -75.9644 -34.2383 1.4527 -34.2383 -11.9275 GPRESSAVG: 41761500 101.282 77.2121 2.61705 77.1734 -76.5176 -35.1102 0.534611 -34.1414 -13.7037 TIMING: 41761500 CPU: 5368.24, 0.00903729/step Wall: 5368.24, 0.00903729/step, 20.6816 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41761500 1860.9850 10148.2784 6967.1256 84.7644 -67797.8439 -612.2619 0.0000 0.0000 21829.6136 -27519.3387 308.4853 -49348.9524 -27354.2331 308.8793 472.2009 505.0342 309439.6251 4.4923 3.6870 PRESSURE: 41762000 527.017 414.471 -124.823 414.471 -44.3206 144.025 -124.823 144.025 142.491 GPRESSURE: 41762000 357.379 351.082 -52.8021 371.226 110.922 150.773 111.214 259.675 156.597 PRESSAVG: 41762000 38.159 47.3754 -47.1262 47.3754 -71.2291 1.53821 -47.1262 1.53821 26.1678 GPRESSAVG: 41762000 35.5897 44.4463 -47.0671 49.171 -72.399 1.71291 -46.5309 3.7442 25.8124 TIMING: 41762000 CPU: 5372.73, 0.00896444/step Wall: 5372.73, 0.00896444/step, 20.5136 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41762000 1867.0186 10256.8906 6845.1721 80.5028 -67552.4137 -910.2760 0.0000 0.0000 21843.1212 -27569.9844 308.6762 -49413.1055 -27397.4035 308.2112 208.3956 208.2993 309870.4643 -2.3008 -3.6656 LDB: ============= START OF LOAD BALANCING ============== 5375.57 LDB: ============== END OF LOAD BALANCING =============== 5375.57 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5375.57 LDB: ============= START OF LOAD BALANCING ============== 5375.93 LDB: Largest compute 130 load 0.038950 is 12.9% of average load 0.302158 LDB: Average compute 0.011377 is 3.8% of average load 0.302158 LDB: TIME 5375.94 LOAD: AVG 0.302158 MAX 0.334177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5375.94 LOAD: AVG 0.302158 MAX 0.334177 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5375.94 LOAD: AVG 0.302158 MAX 0.320159 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5375.94 LDB: =============== DONE WITH MIGRATION ================ 5375.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41762500 504.212 279.435 -63.6252 279.435 239.08 -342.056 -63.6252 -342.056 -84.7532 GPRESSURE: 41762500 544.879 219.733 -138.38 290.932 249.501 -284.661 -143.527 -418.656 -167.176 PRESSAVG: 41762500 96.1728 63.7572 -38.1274 63.7572 -101.817 14.8031 -38.1274 14.8031 29.9264 GPRESSAVG: 41762500 97.3311 67.062 -36.7125 62.8603 -102.016 14.9454 -35.2076 15.5388 30.3777 TIMING: 41762500 CPU: 5377.27, 0.00907791/step Wall: 5377.27, 0.00907791/step, 20.772 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41762500 1843.8394 10313.6333 6847.9892 75.6787 -67688.2579 -599.8095 0.0000 0.0000 21759.3928 -27447.5340 307.4930 -49206.9268 -27285.4274 308.8610 219.5133 209.0679 311026.4346 8.0942 8.5642 PRESSURE: 41763000 -16.1803 -232.588 496.677 -232.588 353.106 -137.453 496.677 -137.453 329.039 GPRESSURE: 41763000 60.9955 -201.636 381.539 -308.905 377.513 -195.624 535.446 -198.354 188.88 PRESSAVG: 41763000 49.2699 -29.61 25.255 -29.61 -117.361 -40.4151 25.255 -40.4151 37.0698 GPRESSAVG: 41763000 50.0202 -30.3482 24.4398 -27.8871 -115.811 -38.6499 25.7859 -42.4471 36.5789 TIMING: 41763000 CPU: 5381.78, 0.00903351/step Wall: 5381.78, 0.00903351/step, 20.6692 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41763000 1835.1271 10389.2836 6879.3164 83.4487 -67700.7651 -733.1798 0.0000 0.0000 22017.5282 -27229.2408 311.1408 -49246.7690 -27058.1247 309.6721 221.9882 209.1293 310950.1575 -10.3403 -9.7373 PRESSURE: 41763500 -710.573 162.216 -617.157 162.216 285.199 -153.31 -617.157 -153.31 73.3676 GPRESSURE: 41763500 -716.492 119.421 -387.306 89.1488 317.604 74.1431 -461.209 24.4049 118.247 PRESSAVG: 41763500 44.5599 -2.21778 -8.75209 -2.21778 -66.812 43.7355 -8.75209 43.7355 1.72002 GPRESSAVG: 41763500 43.3255 -2.62256 -7.88824 -2.32714 -66.119 44.1518 -10.9856 44.4555 2.34739 TIMING: 41763500 CPU: 5386.28, 0.00900277/step Wall: 5386.28, 0.00900277/step, 20.5976 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41763500 1868.6231 10434.0729 6877.5674 90.0581 -67346.0195 -782.4978 0.0000 0.0000 21818.1463 -27040.0495 308.3232 -48858.1958 -26880.1498 310.7011 -117.3354 -93.5467 311994.5245 -6.8440 -6.8153 LDB: ============= START OF LOAD BALANCING ============== 5390.02 LDB: ============== END OF LOAD BALANCING =============== 5390.02 LDB: =============== DONE WITH MIGRATION ================ 5390.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5390.39 LDB: Largest compute 2501 load 0.037944 is 12.5% of average load 0.302522 LDB: Average compute 0.011351 is 3.8% of average load 0.302522 LDB: TIME 5390.39 LOAD: AVG 0.302522 MAX 0.33235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5390.39 LOAD: AVG 0.302522 MAX 0.33235 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5390.4 LOAD: AVG 0.302522 MAX 0.320224 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5390.4 LDB: =============== DONE WITH MIGRATION ================ 5390.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41764000 93.0461 -73.1918 11.355 -73.1918 -215.413 252.678 11.355 252.678 -39.6686 GPRESSURE: 41764000 57.4 -183.291 182.28 -119.952 -137.66 211.195 77.9055 339.775 33.0102 PRESSAVG: 41764000 45.0056 1.54935 62.5104 1.54935 -51.7503 23.8993 62.5104 23.8993 -6.4987 GPRESSAVG: 41764000 46.0504 3.92219 61.3183 -0.816536 -50.9838 23.1186 64.3818 25.0692 -8.73855 TIMING: 41764000 CPU: 5390.8, 0.00903621/step Wall: 5390.8, 0.00903621/step, 20.6728 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41764000 1814.6263 10287.2640 6897.9317 72.8870 -67841.4034 -612.2410 0.0000 0.0000 21882.7991 -27498.1362 309.2369 -49380.9354 -27320.8060 309.7466 -54.0118 -15.7499 310927.7499 -4.4145 -4.5573 PRESSURE: 41764500 -318.218 -194.975 -295.337 -194.975 -149.036 187.405 -295.337 187.405 -686.722 GPRESSURE: 41764500 -128.067 -201.582 -165.665 110.323 -317.643 130.922 -123.432 104.942 -628.476 PRESSAVG: 41764500 -28.4089 -37.2709 -9.60338 -37.2709 4.7637 39.8778 -9.60338 39.8778 31.67 GPRESSAVG: 41764500 -29.6257 -38.6732 -8.4807 -38.0417 4.19481 40.1085 -10.9078 39.561 31.6159 TIMING: 41764500 CPU: 5395.33, 0.00905114/step Wall: 5395.33, 0.00905114/step, 20.7057 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41764500 1821.8868 10094.7637 6940.7650 81.3528 -67688.9985 -569.2566 0.0000 0.0000 21943.4258 -27376.0609 310.0936 -49319.4867 -27196.4188 309.2111 -384.6586 -358.0621 311060.8543 2.6749 2.0617 WRITING COORDINATES TO DCD FILE AT STEP 41765000 WRITING COORDINATES TO RESTART FILE AT STEP 41765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41765000 -216.185 -116.523 87.1609 -116.523 -353.322 49.6191 87.1609 49.6191 -339.519 GPRESSURE: 41765000 -205.905 -188.858 192.988 -24.7416 -317.954 293.579 21.4728 88.2164 -381.576 PRESSAVG: 41765000 -18.1814 38.9626 0.796549 38.9626 28.5273 22.4989 0.796549 22.4989 30.7133 GPRESSAVG: 41765000 -18.9419 38.5044 0.915589 38.8225 28.2611 23.136 1.77805 25.0192 28.2619 TIMING: 41765000 CPU: 5399.86, 0.00905889/step Wall: 5399.86, 0.00905889/step, 20.7222 hours remaining, 3677.804688 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: 41765000 1879.2691 10472.1775 6941.5104 79.7016 -67790.6515 -822.9116 0.0000 0.0000 21773.8106 -27467.0940 307.6967 -49240.9045 -27297.9112 309.2221 -303.0085 -301.8116 310920.7738 13.6864 12.5270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41765000 LDB: ============= START OF LOAD BALANCING ============== 5404.5 LDB: ============== END OF LOAD BALANCING =============== 5404.5 LDB: =============== DONE WITH MIGRATION ================ 5404.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5404.86 LDB: Largest compute 130 load 0.040136 is 13.3% of average load 0.301982 LDB: Average compute 0.011322 is 3.7% of average load 0.301982 LDB: TIME 5404.86 LOAD: AVG 0.301982 MAX 0.325487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5404.86 LOAD: AVG 0.301982 MAX 0.325487 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5404.86 LOAD: AVG 0.301982 MAX 0.319382 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5404.87 LDB: =============== DONE WITH MIGRATION ================ 5404.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 41765500 -83.0259 -142.572 88.3001 -142.572 -82.5998 31.3693 88.3001 31.3693 -99.8083 GPRESSURE: 41765500 -48.9566 -55.6596 115.811 -436.853 -53.9123 -135.841 189.752 63.8552 -72.347 PRESSAVG: 41765500 -25.9333 6.76659 -0.447153 6.76659 -57.9018 42.2361 -0.447153 42.2361 22.1604 GPRESSAVG: 41765500 -28.0077 5.38098 -0.38426 8.86121 -55.9164 44.0662 -1.41292 41.6233 21.7718 TIMING: 41765500 CPU: 5404.36, 0.00900624/step Wall: 5404.36, 0.00900624/step, 20.6005 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41765500 1862.2776 10294.1867 6911.2368 86.5733 -67873.2274 -587.1226 0.0000 0.0000 21954.3662 -27351.7093 310.2482 -49306.0755 -27182.8065 309.7554 -88.4780 -58.4053 310587.0536 -20.5582 -20.7174 PRESSURE: 41766000 -787.773 25.9294 -185.913 25.9294 -233.357 74.9139 -185.913 74.9139 -407.982 GPRESSURE: 41766000 -667.404 -49.9796 -352.393 -147.343 -368.948 145.777 -357.917 29.0854 -328.18 PRESSAVG: 41766000 -31.1502 -54.6134 35.5379 -54.6134 66.2892 35.7439 35.5379 35.7439 15.7749 GPRESSAVG: 41766000 -30.4192 -53.3678 34.8677 -55.9435 67.2759 36.9049 36.5192 32.9333 15.2082 TIMING: 41766000 CPU: 5408.85, 0.00897603/step Wall: 5408.85, 0.00897603/step, 20.5302 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41766000 1928.8555 10352.3469 6921.9567 84.1832 -67948.0240 -631.0639 0.0000 0.0000 21994.3367 -27297.4087 310.8131 -49291.7454 -27130.6093 309.6234 -476.3707 -454.8440 310693.1356 16.9713 17.3550 PRESSURE: 41766500 -57.5489 196.435 -435.169 196.435 -491.619 179.286 -435.169 179.286 -256.318 GPRESSURE: 41766500 -14.0144 196.938 -369.625 239.033 -406.186 -16.0376 -352.513 247.974 -326.603 PRESSAVG: 41766500 27.636 -28.2196 -28.9166 -28.2196 7.12501 20.4996 -28.9166 20.4996 -3.92426 GPRESSAVG: 41766500 28.1369 -29.5311 -28.446 -26.417 7.52428 22.2625 -27.6731 20.2203 -2.89652 TIMING: 41766500 CPU: 5413.35, 0.00900239/step Wall: 5413.35, 0.00900239/step, 20.5892 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41766500 1885.2539 10263.6345 6918.5792 78.4371 -67783.6857 -706.5432 0.0000 0.0000 21975.0990 -27369.2252 310.5412 -49344.3242 -27209.3300 310.1453 -268.4953 -248.9346 310648.1115 10.2789 10.9216 LDB: ============= START OF LOAD BALANCING ============== 5418.88 LDB: ============== END OF LOAD BALANCING =============== 5418.88 LDB: =============== DONE WITH MIGRATION ================ 5418.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5419.24 LDB: Largest compute 130 load 0.038726 is 12.8% of average load 0.301502 LDB: Average compute 0.011346 is 3.8% of average load 0.301502 LDB: TIME 5419.25 LOAD: AVG 0.301502 MAX 0.324758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5419.25 LOAD: AVG 0.301502 MAX 0.324758 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5419.25 LOAD: AVG 0.301502 MAX 0.318977 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5419.25 LDB: =============== DONE WITH MIGRATION ================ 5419.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 41767000 199.353 62.3261 -229.545 62.3261 97.9171 206.327 -229.545 206.327 463.353 GPRESSURE: 41767000 291.07 -125.312 -235.04 71.9054 77.2314 268.344 -206.635 247.964 445.538 PRESSAVG: 41767000 -4.25303 14.6584 -63.7294 14.6584 -59.9803 3.68781 -63.7294 3.68781 -13.7949 GPRESSAVG: 41767000 -5.47347 15.236 -63.9162 15.666 -60.6173 3.98403 -62.0619 2.70992 -13.0629 TIMING: 41767000 CPU: 5417.85, 0.00900456/step Wall: 5417.85, 0.00900456/step, 20.5929 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41767000 1919.1759 10379.8245 6852.6278 74.3058 -67973.6005 -618.6815 0.0000 0.0000 22100.0940 -27266.2541 312.3076 -49366.3481 -27091.7357 310.7002 253.5412 271.2798 308488.2764 -26.0094 -26.3846 PRESSURE: 41767500 286.15 -198.969 52.906 -198.969 -234.45 -4.89365 52.906 -4.89365 18.6842 GPRESSURE: 41767500 232.075 -183.997 -121.315 -23.9942 -172.741 62.007 106.734 184.53 84.7751 PRESSAVG: 41767500 53.6274 -52.9183 5.1214 -52.9183 -52.7007 1.08384 5.1214 1.08384 28.1728 GPRESSAVG: 41767500 54.1112 -50.7486 5.09706 -53.9797 -53.7569 1.78005 5.52416 3.16067 28.4347 TIMING: 41767500 CPU: 5422.38, 0.00905736/step Wall: 5422.38, 0.00905736/step, 20.7124 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41767500 1864.1276 10401.7372 6837.9386 94.7797 -67865.7528 -531.3946 0.0000 0.0000 21857.7141 -27340.8502 308.8824 -49198.5643 -27171.3261 310.0027 23.4615 48.0366 312929.0615 9.6998 9.5963 PRESSURE: 41768000 187.905 -239.648 83.3814 -239.648 -558.287 441.212 83.3814 441.212 -57.2419 GPRESSURE: 41768000 273.554 -317.689 26.3314 -170.82 -582.791 313.659 -58.3749 276.54 -38.6503 PRESSAVG: 41768000 28.603 -3.94232 -50.3337 -3.94232 10.8991 -9.85521 -50.3337 -9.85521 12.2974 GPRESSAVG: 41768000 29.0396 -4.09418 -48.6792 -2.95576 12.6888 -7.32261 -52.0451 -9.05189 12.0011 TIMING: 41768000 CPU: 5426.91, 0.00905326/step Wall: 5426.91, 0.00905326/step, 20.7018 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41768000 1918.2983 10300.6646 6970.9991 85.3384 -67566.2614 -794.8721 0.0000 0.0000 22021.7425 -27064.0905 311.2004 -49085.8330 -26881.0900 310.9922 -142.5412 -115.9626 311744.7581 17.2665 17.9098 PRESSURE: 41768500 761.652 141.45 92.1159 141.45 230.109 57.2211 92.1159 57.2211 -220.565 GPRESSURE: 41768500 727.917 251.303 84.2867 28.8986 119.605 -46.4392 288.493 -144.774 -72.3313 PRESSAVG: 41768500 53.9247 7.27943 -16.6583 7.27943 -83.786 12.4354 -16.6583 12.4354 -41.5677 GPRESSAVG: 41768500 54.3185 4.51462 -17.6765 6.48127 -83.0062 11.8076 -14.2105 11.4289 -41.2803 TIMING: 41768500 CPU: 5431.42, 0.00902727/step Wall: 5431.42, 0.00902727/step, 20.6411 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41768500 1842.8468 10492.7132 6900.3502 93.5358 -67704.6959 -619.0850 0.0000 0.0000 21728.6853 -27265.6496 307.0590 -48994.3348 -27101.5952 310.2915 257.0653 258.3968 311589.2956 -23.8097 -23.3226 LDB: ============= START OF LOAD BALANCING ============== 5433.37 LDB: ============== END OF LOAD BALANCING =============== 5433.37 LDB: =============== DONE WITH MIGRATION ================ 5433.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5433.74 LDB: Largest compute 100 load 0.041116 is 13.6% of average load 0.302267 LDB: Average compute 0.011328 is 3.7% of average load 0.302267 LDB: TIME 5433.74 LOAD: AVG 0.302267 MAX 0.327179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5433.75 LOAD: AVG 0.302267 MAX 0.327179 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5433.75 LOAD: AVG 0.302267 MAX 0.320243 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5433.75 LDB: =============== DONE WITH MIGRATION ================ 5433.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 41769000 -315.858 79.5976 -142.957 79.5976 87.6677 -6.14386 -142.957 -6.14386 -341.34 GPRESSURE: 41769000 -341.617 4.20126 -134.809 254.539 75.3315 -76.5408 -85.8756 121.014 -289.372 PRESSAVG: 41769000 10.1951 -2.36742 -11.9601 -2.36742 -11.7034 11.8504 -11.9601 11.8504 -33.7117 GPRESSAVG: 41769000 10.0541 -1.45092 -12.7334 -2.37595 -11.2441 11.6582 -11.4815 12.4235 -32.8435 TIMING: 41769000 CPU: 5435.95, 0.00905248/step Wall: 5435.95, 0.00905248/step, 20.6975 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41769000 1852.1516 10219.8916 6926.0203 74.2840 -67606.9675 -645.5655 0.0000 0.0000 21920.7971 -27259.3883 309.7739 -49180.1854 -27092.0912 309.4429 -189.8435 -185.2190 311017.0426 -11.7400 -11.3445 PRESSURE: 41769500 621.699 -162.677 181.481 -162.677 -12.0084 195.127 181.481 195.127 -294.298 GPRESSURE: 41769500 543.504 -32.3537 263.666 -397.061 89.1211 161.252 417.691 320.098 -192.996 PRESSAVG: 41769500 2.21268 -43.2262 67.7578 -43.2262 -21.8168 32.9019 67.7578 32.9019 -4.31057 GPRESSAVG: 41769500 2.17551 -43.603 69.5596 -41.7244 -21.7014 32.7446 66.8074 33.3123 -2.73033 TIMING: 41769500 CPU: 5440.44, 0.00898891/step Wall: 5440.44, 0.00898891/step, 20.5509 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41769500 1922.0358 10392.2391 6898.3421 92.2391 -67805.3637 -542.1042 0.0000 0.0000 22015.8962 -27026.7157 311.1177 -49042.6119 -26864.5387 310.3426 105.1307 146.5430 311241.6604 -7.9716 -7.4187 WRITING COORDINATES TO DCD FILE AT STEP 41770000 WRITING COORDINATES TO RESTART FILE AT STEP 41770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41770000 538.246 -82.7591 -112.053 -82.7591 173.168 78.9546 -112.053 78.9546 509.733 GPRESSURE: 41770000 570.19 32.6114 -181.741 -172.825 280.417 -14.8878 -22.8752 -7.94372 403.608 PRESSAVG: 41770000 54.9513 -26.7886 4.39077 -26.7886 -26.5654 18.7184 4.39077 18.7184 39.3301 GPRESSAVG: 41770000 55.4443 -23.6908 3.64691 -28.0307 -26.6061 21.1229 5.08199 19.7242 39.4879 TIMING: 41770000 CPU: 5444.94, 0.00898762/step Wall: 5444.94, 0.00898762/step, 20.5467 hours remaining, 3677.804688 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: 41770000 1843.0152 10133.5645 6946.8211 88.0413 -67987.5465 -623.6265 0.0000 0.0000 22052.1594 -27547.5715 311.6302 -49599.7309 -27362.2736 310.3978 407.0490 418.0718 309252.6345 22.5720 22.7754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41770000 LDB: ============= START OF LOAD BALANCING ============== 5447.78 LDB: ============== END OF LOAD BALANCING =============== 5447.78 LDB: =============== DONE WITH MIGRATION ================ 5447.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5448.15 LDB: Largest compute 130 load 0.041139 is 13.6% of average load 0.302205 LDB: Average compute 0.011367 is 3.8% of average load 0.302205 LDB: TIME 5448.15 LOAD: AVG 0.302205 MAX 0.326942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5448.15 LOAD: AVG 0.302205 MAX 0.326942 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5448.16 LOAD: AVG 0.302205 MAX 0.320334 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5448.16 LDB: =============== DONE WITH MIGRATION ================ 5448.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41770500 -303.821 -62.2996 -178.588 -62.2996 -576.951 -27.3177 -178.588 -27.3177 -254.232 GPRESSURE: 41770500 -279.761 56.176 -56.4033 -14.2753 -593.678 -212.309 -103.451 128.508 -148.855 PRESSAVG: 41770500 18.6888 36.1744 51.4153 36.1744 -58.5303 9.62882 51.4153 9.62882 36.7149 GPRESSAVG: 41770500 18.1985 36.9192 53.1984 37.0267 -56.905 8.68103 50.4244 9.28711 35.9658 TIMING: 41770500 CPU: 5449.45, 0.00902654/step Wall: 5449.45, 0.00902654/step, 20.6344 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41770500 1896.0841 10344.3611 6888.4360 98.0623 -67905.5604 -652.3188 0.0000 0.0000 21783.4134 -27547.5224 307.8324 -49330.9357 -27380.9024 308.7678 -378.3347 -340.7646 310296.7043 -1.0422 -0.9135 PRESSURE: 41771000 493.955 -425.467 -251.068 -425.467 557.863 439.874 -251.068 439.874 86.9406 GPRESSURE: 41771000 400.23 -222.888 -206.383 -479.739 510.42 209.806 -118.231 371.625 237.632 PRESSAVG: 41771000 71.2271 12.8449 23.9002 12.8449 -52.4696 -21.8883 23.9002 -21.8883 -0.930717 GPRESSAVG: 41771000 70.9206 13.6485 23.285 14.2059 -53.3952 -20.5864 20.6085 -23.8538 2.26072 TIMING: 41771000 CPU: 5453.96, 0.00902615/step Wall: 5453.96, 0.00902615/step, 20.6323 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41771000 1877.3737 10394.5817 6875.9251 88.6793 -67982.0090 -638.8817 0.0000 0.0000 22088.7930 -27295.5381 312.1479 -49384.3310 -27112.0966 310.3999 379.5864 382.7608 308784.2418 5.9423 6.5954 PRESSURE: 41771500 11.3708 394.076 -279.958 394.076 -675.503 346.049 -279.958 346.049 341.599 GPRESSURE: 41771500 27.0212 578.59 -456.518 482.718 -618.287 606.384 -243.566 489.266 314.701 PRESSAVG: 41771500 -33.1319 32.4009 -41.4412 32.4009 29.5702 31.5258 -41.4412 31.5258 18.866 GPRESSAVG: 41771500 -33.5886 30.2449 -41.6022 33.4336 30.0833 30.8684 -42.3994 31.7959 18.8423 TIMING: 41771500 CPU: 5458.46, 0.00899076/step Wall: 5458.46, 0.00899076/step, 20.5501 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41771500 1906.2563 10401.4039 6962.9050 76.9788 -67644.8640 -707.7729 0.0000 0.0000 21896.6955 -27108.3974 309.4333 -49005.0929 -26928.4120 312.1185 -107.5109 -92.1881 311543.1724 5.1014 5.1123 LDB: ============= START OF LOAD BALANCING ============== 5462.2 LDB: ============== END OF LOAD BALANCING =============== 5462.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5462.2 LDB: ============= START OF LOAD BALANCING ============== 5462.56 LDB: Largest compute 2581 load 0.038083 is 12.6% of average load 0.301058 LDB: Average compute 0.011344 is 3.8% of average load 0.301058 LDB: TIME 5462.57 LOAD: AVG 0.301058 MAX 0.326605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5462.57 LOAD: AVG 0.301058 MAX 0.326605 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5462.57 LOAD: AVG 0.301058 MAX 0.31814 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5462.57 LDB: =============== DONE WITH MIGRATION ================ 5462.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 41772000 456.721 -182.344 -366.02 -182.344 11.7264 -86.5865 -366.02 -86.5865 663.007 GPRESSURE: 41772000 559.617 2.95283 -205.557 -121.94 77.4383 -83.5149 -322.487 -204.187 545.897 PRESSAVG: 41772000 6.20454 30.2097 -1.13175 30.2097 41.2406 68.9734 -1.13175 68.9734 -3.32319 GPRESSAVG: 41772000 7.73865 29.5824 -0.268433 30.6721 41.0748 69.1011 -0.106425 68.2099 -5.31679 TIMING: 41772000 CPU: 5462.98, 0.00904204/step Wall: 5462.98, 0.00904204/step, 20.6661 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41772000 1852.6470 10361.1238 6908.4182 78.3036 -67996.7459 -411.8828 0.0000 0.0000 21991.5606 -27216.5754 310.7738 -49208.1360 -27033.9187 310.4832 377.1516 394.3175 311021.0141 14.7073 14.4989 PRESSURE: 41772500 -358.402 -421.265 212.718 -421.265 -428.215 -7.07022 212.718 -7.07022 -329.57 GPRESSURE: 41772500 -253.53 -315.754 136.558 -594.43 -426.221 -116.714 -72.9533 -82.0707 -418.705 PRESSAVG: 41772500 -5.22951 -35.278 -46.188 -35.278 -7.14643 -6.96696 -46.188 -6.96696 5.28293 GPRESSAVG: 41772500 -7.157 -35.8399 -46.2095 -36.1216 -7.09388 -8.41558 -47.7587 -7.52934 5.47598 TIMING: 41772500 CPU: 5467.51, 0.00907184/step Wall: 5467.51, 0.00907184/step, 20.7329 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41772500 1940.1878 10424.0413 6875.8509 79.0602 -67828.2385 -633.6549 0.0000 0.0000 21982.7040 -27160.0493 310.6487 -49142.7532 -26981.8489 311.3565 -372.0622 -366.1520 311123.4077 -2.3643 -2.9250 PRESSURE: 41773000 -284.708 -8.58027 212.637 -8.58027 -67.2179 -295.73 212.637 -295.73 372.748 GPRESSURE: 41773000 -172.292 -147.017 96.2502 -110.413 -172.469 -397.421 321.662 -314.667 394.49 PRESSAVG: 41773000 -8.03807 -51.4963 -5.17593 -51.4963 -35.8942 55.3405 -5.17593 55.3405 0.00367305 GPRESSAVG: 41773000 -8.60996 -51.1546 -4.27737 -52.574 -34.3681 55.5342 -4.0874 58.03 -0.821411 TIMING: 41773000 CPU: 5472.02, 0.00901063/step Wall: 5472.02, 0.00901063/step, 20.5918 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41773000 1882.0103 10526.5999 6909.8377 97.0923 -67771.7456 -766.6210 0.0000 0.0000 21946.2640 -27176.5623 310.1337 -49122.8263 -27012.5185 310.7049 6.9407 16.5763 310954.1020 -14.6429 -14.5998 LDB: ============= START OF LOAD BALANCING ============== 5476.67 LDB: ============== END OF LOAD BALANCING =============== 5476.67 LDB: =============== DONE WITH MIGRATION ================ 5476.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5477.03 LDB: Largest compute 2511 load 0.040684 is 13.5% of average load 0.301492 LDB: Average compute 0.011310 is 3.8% of average load 0.301492 LDB: TIME 5477.03 LOAD: AVG 0.301492 MAX 0.323449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5477.04 LOAD: AVG 0.301492 MAX 0.323449 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5477.04 LOAD: AVG 0.301492 MAX 0.31875 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5477.04 LDB: =============== DONE WITH MIGRATION ================ 5477.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41773500 280.209 -49.6458 146.726 -49.6458 177.245 336.096 146.726 336.096 -84.924 GPRESSURE: 41773500 344.123 -54.0501 161.144 -23.7458 242.106 422.761 85.2965 164.958 -171.853 PRESSAVG: 41773500 -70.517 -1.85537 7.99539 -1.85537 79.7827 17.3073 7.99539 17.3073 -20.8982 GPRESSAVG: 41773500 -69.7965 -2.48055 8.41946 -1.71081 81.0072 15.7312 6.90662 14.7574 -20.0876 TIMING: 41773500 CPU: 5476.54, 0.00904123/step Wall: 5476.54, 0.00904123/step, 20.6605 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41773500 1888.1804 10404.5156 6936.6604 90.9121 -67863.0287 -537.6998 0.0000 0.0000 22073.1673 -27007.2925 311.9271 -49080.4599 -26827.1496 311.6485 124.1765 138.1253 311088.0003 -3.8775 -2.9590 PRESSURE: 41774000 -105.154 -285.195 30.3503 -285.195 375.949 47.7432 30.3503 47.7432 439.751 GPRESSURE: 41774000 64.9328 -101.981 3.35604 -340.724 287.177 -35.9618 16.6502 -117.829 432.687 PRESSAVG: 41774000 -4.20223 -48.8937 -31.1666 -48.8937 4.65552 14.8805 -31.1666 14.8805 -9.34637 GPRESSAVG: 41774000 -2.62027 -48.7834 -30.7812 -49.6956 3.4544 14.5104 -31.9672 15.2773 -9.20871 TIMING: 41774000 CPU: 5481.06, 0.00904665/step Wall: 5481.06, 0.00904665/step, 20.6716 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41774000 1878.6113 10315.2279 6945.2044 71.0990 -67975.1037 -477.0420 0.0000 0.0000 22039.1128 -27202.8903 311.4458 -49242.0031 -27027.3373 310.8540 236.8483 261.5990 310711.3811 -2.9644 -2.7915 PRESSURE: 41774500 391.825 162.784 -355.778 162.784 -128.986 85.5147 -355.778 85.5147 -426.381 GPRESSURE: 41774500 534.834 101.564 -352.024 260.943 -229.218 13.9746 -275.887 106.475 -339.235 PRESSAVG: 41774500 -17.8965 17.0364 -26.5359 17.0364 19.3043 32.7 -26.5359 32.7 32.0671 GPRESSAVG: 41774500 -19.1505 16.5721 -25.6106 19.3493 19.5473 32.2451 -27.3451 31.6187 31.4537 TIMING: 41774500 CPU: 5485.55, 0.00896848/step Wall: 5485.55, 0.00896848/step, 20.4917 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41774500 1900.8695 10380.7296 6920.5409 81.8963 -67872.8786 -669.4554 0.0000 0.0000 22036.1933 -27222.1043 311.4046 -49258.2977 -27041.9201 311.5575 -54.5143 -11.2060 309362.5288 11.1583 10.6168 LDB: ============= START OF LOAD BALANCING ============== 5491.06 LDB: ============== END OF LOAD BALANCING =============== 5491.06 LDB: =============== DONE WITH MIGRATION ================ 5491.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5491.42 LDB: Largest compute 130 load 0.038386 is 12.7% of average load 0.301831 LDB: Average compute 0.011357 is 3.8% of average load 0.301831 LDB: TIME 5491.42 LOAD: AVG 0.301831 MAX 0.328282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5491.43 LOAD: AVG 0.301831 MAX 0.328282 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5491.43 LOAD: AVG 0.301831 MAX 0.319848 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5491.43 LDB: =============== DONE WITH MIGRATION ================ 5491.43 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41775000 WRITING COORDINATES TO RESTART FILE AT STEP 41775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41775000 -653.608 -263.588 -29.9909 -263.588 -664.225 458.276 -29.9909 458.276 -68.2324 GPRESSURE: 41775000 -642.111 -119.352 -60.3566 -100.707 -664.463 489.47 169.836 374.016 -34.7439 PRESSAVG: 41775000 118.649 43.1688 -36.0765 43.1688 -5.27011 84.0753 -36.0765 84.0753 -15.0083 GPRESSAVG: 41775000 116.557 42.5029 -36.6185 41.2718 -4.83731 84.3133 -37.9982 85.2953 -16.337 TIMING: 41775000 CPU: 5490.04, 0.00897945/step Wall: 5490.04, 0.00897945/step, 20.5156 hours remaining, 3677.804688 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: 41775000 1871.0828 10295.8009 6913.9577 88.9053 -67666.1046 -679.0015 0.0000 0.0000 21981.1659 -27194.1935 310.6270 -49175.3594 -27025.9796 310.4770 -462.0217 -447.1058 312194.1209 32.7903 31.7942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41775000 PRESSURE: 41775500 92.5566 270.865 515.017 270.865 -82.6555 182.698 515.017 182.698 -543.489 GPRESSURE: 41775500 25.7508 182.5 468.691 195.267 -110.891 -44.6627 436.027 109.045 -371.847 PRESSAVG: 41775500 17.4005 -5.26022 -15.0519 -5.26022 -66.4756 21.6908 -15.0519 21.6908 -14.1807 GPRESSAVG: 41775500 15.9034 -5.85874 -15.4019 -3.66979 -67.8846 23.4853 -15.7453 21.0573 -12.8777 TIMING: 41775500 CPU: 5494.55, 0.00903139/step Wall: 5494.55, 0.00903139/step, 20.633 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41775500 1909.3517 10467.1430 6878.8495 77.8040 -67809.7014 -449.1913 0.0000 0.0000 21973.7909 -26951.9537 310.5227 -48925.7445 -26777.8745 311.6877 -177.8625 -152.3291 311474.2452 -21.0852 -21.6196 PRESSURE: 41776000 -120.097 -5.04484 172.497 -5.04484 577.783 302.473 172.497 302.473 -635.83 GPRESSURE: 41776000 -234.405 -249.971 164.591 115.758 687.78 386.041 274.763 248.485 -595.109 PRESSAVG: 41776000 -4.3689 63.2102 -4.92096 63.2102 -35.0751 86.3135 -4.92096 86.3135 -7.85584 GPRESSAVG: 41776000 -2.59735 65.62 -4.5132 61.8135 -35.1337 86.3583 -4.9561 85.9103 -7.70493 TIMING: 41776000 CPU: 5499.08, 0.00906118/step Wall: 5499.08, 0.00906117/step, 20.6997 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41776000 1873.6789 10394.6711 6954.2546 77.5802 -67599.6329 -725.6935 0.0000 0.0000 21966.6194 -27058.5222 310.4214 -49025.1416 -26883.2945 311.6718 -59.3814 -47.2447 311153.6858 -15.7666 -15.1453 PRESSURE: 41776500 -187.177 233.459 -214.571 233.459 -328.689 330.607 -214.571 330.607 359.155 GPRESSURE: 41776500 -120.997 198.334 -222.35 144.345 -149.478 233.729 -187.419 269.061 208.536 PRESSAVG: 41776500 -53.123 -12.8839 -6.16734 -12.8839 46.4798 106.522 -6.16734 106.522 -13.9403 GPRESSAVG: 41776500 -53.7333 -13.7429 -6.79605 -16.2447 48.2476 105.69 -6.51343 108.988 -14.5384 TIMING: 41776500 CPU: 5503.59, 0.00901991/step Wall: 5503.59, 0.00901992/step, 20.6042 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41776500 1854.1183 10326.2311 6926.7695 84.8869 -67690.6790 -728.0143 0.0000 0.0000 22156.0659 -27070.6217 313.0986 -49226.6875 -26895.0010 312.0666 -52.2368 -20.6461 309805.0489 -6.8612 -6.6747 LDB: ============= START OF LOAD BALANCING ============== 5505.54 LDB: ============== END OF LOAD BALANCING =============== 5505.54 LDB: =============== DONE WITH MIGRATION ================ 5505.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5505.91 LDB: Largest compute 107 load 0.037731 is 12.5% of average load 0.302808 LDB: Average compute 0.011361 is 3.8% of average load 0.302808 LDB: TIME 5505.91 LOAD: AVG 0.302808 MAX 0.330778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5505.91 LOAD: AVG 0.302808 MAX 0.330778 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5505.92 LOAD: AVG 0.302808 MAX 0.3209 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5505.92 LDB: =============== DONE WITH MIGRATION ================ 5505.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41777000 -448.391 -423.915 -257.978 -423.915 -133.34 -85.6544 -257.978 -85.6544 332.383 GPRESSURE: 41777000 -461.985 -465.827 -400.144 -334.241 147.141 -103.567 21.3366 -246.954 112.095 PRESSAVG: 41777000 -23.1222 -69.3698 51.6975 -69.3698 33.6839 48.7128 51.6975 48.7128 4.52448 GPRESSAVG: 41777000 -23.9008 -68.0426 51.1068 -70.4595 35.5369 49.1844 52.046 47.1025 4.30389 TIMING: 41777000 CPU: 5508.15, 0.00910923/step Wall: 5508.15, 0.00910923/step, 20.807 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41777000 1874.7260 10408.7300 6862.5794 78.1430 -68066.7762 -647.8073 0.0000 0.0000 22094.1447 -27396.2604 312.2235 -49490.4051 -27215.6716 311.2153 -83.1159 -67.5833 309231.6298 5.0287 5.3133 PRESSURE: 41777500 113.938 -310.832 54.5049 -310.832 119.333 -220.2 54.5049 -220.2 -655.555 GPRESSURE: 41777500 86.5514 -128.018 -15.4523 -262.238 40.7539 -62.4486 127.592 -258.301 -458.682 PRESSAVG: 41777500 11.6526 -71.394 -34.6531 -71.394 39.66 51.8936 -34.6531 51.8936 -5.92045 GPRESSAVG: 41777500 12.8107 -70.737 -34.7914 -69.8935 39.784 51.7946 -34.5792 51.9788 -4.44381 TIMING: 41777500 CPU: 5512.7, 0.00910916/step Wall: 5512.7, 0.00910916/step, 20.8056 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41777500 1818.7643 10366.5187 6896.4840 93.7284 -67973.4621 -619.3917 0.0000 0.0000 21882.7425 -27534.6160 309.2361 -49417.3585 -27361.7845 309.3433 -140.7613 -110.4588 309759.1162 15.1307 16.0503 PRESSURE: 41778000 -443.424 -37.0891 284.805 -37.0891 257.324 231.128 284.805 231.128 -515.95 GPRESSURE: 41778000 -588.422 22.1237 269.248 -38.4739 333.432 296.778 287.672 132.187 -301.309 PRESSAVG: 41778000 -29.8793 -71.1391 -59.6073 -71.1391 40.4665 43.2597 -59.6073 43.2597 -36.2323 GPRESSAVG: 41778000 -31.7384 -70.5678 -61.3933 -71.5937 40.2168 43.1466 -58.9862 44.5797 -34.148 TIMING: 41778000 CPU: 5517.24, 0.00907803/step Wall: 5517.24, 0.00907803/step, 20.7332 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41778000 1836.0493 10280.3080 6856.4477 84.6090 -67836.0263 -768.8225 0.0000 0.0000 21802.0228 -27745.4121 308.0954 -49547.4349 -27573.7183 308.8471 -234.0166 -185.4330 310124.0841 -8.5484 -8.5565 LDB: ============= START OF LOAD BALANCING ============== 5520.11 LDB: ============== END OF LOAD BALANCING =============== 5520.11 LDB: =============== DONE WITH MIGRATION ================ 5520.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5520.48 LDB: Largest compute 280 load 0.039533 is 13.0% of average load 0.304018 LDB: Average compute 0.011355 is 3.7% of average load 0.304018 LDB: TIME 5520.49 LOAD: AVG 0.304018 MAX 0.332144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5520.49 LOAD: AVG 0.304018 MAX 0.332144 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5520.49 LOAD: AVG 0.304018 MAX 0.322153 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5520.49 LDB: =============== DONE WITH MIGRATION ================ 5520.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41778500 -246.309 -171.96 -6.94448 -171.96 -528.971 -378.187 -6.94448 -378.187 155.499 GPRESSURE: 41778500 -308.547 -311.227 6.45162 -182.123 -444.979 -171.271 106.122 -551.318 152.365 PRESSAVG: 41778500 -13.7468 -43.2098 -6.72091 -43.2098 34.7653 53.6116 -6.72091 53.6116 15.5699 GPRESSAVG: 41778500 -13.7863 -40.2335 -8.73644 -42.2889 35.5522 54.7764 -5.14061 52.8906 11.8223 TIMING: 41778500 CPU: 5521.81, 0.0091441/step Wall: 5521.81, 0.0091441/step, 20.8828 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41778500 1859.3391 10359.7653 6843.3761 73.3501 -68146.1691 -609.1439 0.0000 0.0000 21836.0018 -27783.4806 308.5756 -49619.4824 -27612.3994 307.3342 -206.5935 -200.3870 310633.6643 12.1961 11.1961 PRESSURE: 41779000 -255.664 149.78 -11.8196 149.78 208.078 -70.0307 -11.8196 -70.0307 -599.815 GPRESSURE: 41779000 -305.716 218.599 -1.7829 214.682 107.036 -112.577 -119.752 -244.717 -365.303 PRESSAVG: 41779000 27.9932 -17.6567 16.6652 -17.6567 -48.7854 77.4101 16.6652 77.4101 13.0128 GPRESSAVG: 41779000 28.802 -18.7677 15.3431 -17.4838 -49.5047 76.3718 16.7336 77.7406 13.4808 TIMING: 41779000 CPU: 5526.37, 0.00910545/step Wall: 5526.37, 0.00910545/step, 20.7933 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41779000 1879.7484 10347.6153 6910.7308 78.1096 -68081.4946 -508.3130 0.0000 0.0000 21667.4747 -27706.1287 306.1940 -49373.6034 -27545.1611 308.0642 -215.8007 -187.9943 310439.8396 -2.5931 -2.4073 PRESSURE: 41779500 351.448 -150.185 14.0021 -150.185 -167.479 -519.505 14.0021 -519.505 -192.455 GPRESSURE: 41779500 264.926 -221.534 117.298 -202.464 -176.824 -543.782 -0.749123 -389.224 -83.5327 PRESSAVG: 41779500 45.9824 -47.3377 -13.7034 -47.3377 5.04529 -25.5315 -13.7034 -25.5315 18.663 GPRESSAVG: 41779500 47.7548 -45.7331 -12.5849 -47.536 7.59149 -25.8691 -15.1562 -26.2677 17.3465 TIMING: 41779500 CPU: 5530.86, 0.00899444/step Wall: 5530.86, 0.00899444/step, 20.5385 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41779500 1853.3283 10440.9108 6818.3139 76.6256 -67675.0994 -618.9716 0.0000 0.0000 21998.6931 -27106.1993 310.8746 -49104.8923 -26942.8423 309.4989 -2.8286 1.5231 311281.3539 23.2302 24.2309 LDB: ============= START OF LOAD BALANCING ============== 5534.59 LDB: ============== END OF LOAD BALANCING =============== 5534.59 LDB: =============== DONE WITH MIGRATION ================ 5534.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5534.95 LDB: Largest compute 107 load 0.038431 is 12.7% of average load 0.302726 LDB: Average compute 0.011383 is 3.8% of average load 0.302726 LDB: TIME 5534.96 LOAD: AVG 0.302726 MAX 0.324393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5534.96 LOAD: AVG 0.302726 MAX 0.324393 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5534.96 LOAD: AVG 0.302726 MAX 0.320702 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5534.96 LDB: =============== DONE WITH MIGRATION ================ 5534.96 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41780000 WRITING COORDINATES TO RESTART FILE AT STEP 41780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41780000 -54.4777 80.9711 -47.7198 80.9711 -326.505 185.217 -47.7198 185.217 -207.613 GPRESSURE: 41780000 75.4791 -102.832 47.2756 71.8023 -385.41 113.698 43.2224 -62.2666 -242.006 PRESSAVG: 41780000 11.4552 -43.0532 32.0794 -43.0532 10.3888 27.0065 32.0794 27.0065 9.09281 GPRESSAVG: 41780000 13.7035 -41.1498 28.205 -42.4493 12.0996 25.6549 30.8516 29.8668 9.82424 TIMING: 41780000 CPU: 5535.38, 0.00902276/step Wall: 5535.38, 0.00902276/step, 20.602 hours remaining, 3677.804688 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: 41780000 1881.9811 10302.1272 6881.1813 83.5929 -67462.9438 -785.4895 0.0000 0.0000 21720.6589 -27378.8919 306.9456 -49099.5508 -27211.3086 310.0837 -196.1987 -183.9789 311619.5905 10.3123 11.8758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41780000 PRESSURE: 41780500 -348.402 95.7016 -227.086 95.7016 -352.059 -52.7358 -227.086 -52.7358 265.342 GPRESSURE: 41780500 -260.967 -59.9681 7.8614 88.7466 -448.367 -85.4867 -247.699 106.186 341.828 PRESSAVG: 41780500 11.8041 -10.0109 -24.9612 -10.0109 6.75366 9.74971 -24.9612 9.74971 -21.5316 GPRESSAVG: 41780500 13.2096 -8.66933 -23.0782 -9.4609 7.13604 11.397 -25.0996 6.19851 -21.0517 TIMING: 41780500 CPU: 5539.88, 0.00901356/step Wall: 5539.88, 0.00901356/step, 20.5797 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41780500 1856.3925 10356.3052 6897.9229 75.2681 -67846.5299 -789.0222 0.0000 0.0000 21917.7227 -27531.9407 309.7304 -49449.6634 -27370.3616 309.0494 -145.0397 -122.5022 309820.2162 -0.9913 -0.2353 PRESSURE: 41781000 -319.855 -228.942 -245.666 -228.942 -506.677 61.7373 -245.666 61.7373 156.774 GPRESSURE: 41781000 -331.663 -188.061 -191.542 -294.829 -354.113 53.8715 -76.8632 -2.14795 146.716 PRESSAVG: 41781000 -46.497 -40.2125 39.5145 -40.2125 4.49422 3.37348 39.5145 3.37348 -27.3163 GPRESSAVG: 41781000 -47.5484 -41.0796 41.3757 -41.176 5.19307 2.16285 37.8831 3.71424 -26.6724 TIMING: 41781000 CPU: 5544.43, 0.00908899/step Wall: 5544.43, 0.00908899/step, 20.7507 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41781000 1910.3160 10351.3950 6853.4879 92.4902 -67908.4682 -581.2516 0.0000 0.0000 22041.6061 -27240.4247 311.4811 -49282.0307 -27067.5764 309.9917 -223.2527 -179.6867 310442.3891 -23.1063 -23.0092 LDB: ============= START OF LOAD BALANCING ============== 5549.08 LDB: ============== END OF LOAD BALANCING =============== 5549.09 LDB: =============== DONE WITH MIGRATION ================ 5549.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5549.45 LDB: Largest compute 2529 load 0.039651 is 13.1% of average load 0.302382 LDB: Average compute 0.011344 is 3.8% of average load 0.302382 LDB: TIME 5549.45 LOAD: AVG 0.302382 MAX 0.324261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5549.45 LOAD: AVG 0.302382 MAX 0.324261 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5549.46 LOAD: AVG 0.302382 MAX 0.320437 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5549.46 LDB: =============== DONE WITH MIGRATION ================ 5549.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41781500 710.82 -419.047 69.5876 -419.047 17.5889 280.231 69.5876 280.231 295.581 GPRESSURE: 41781500 581.221 -423.875 213.723 -353.009 -3.67353 350.33 143.522 163.111 485.158 PRESSAVG: 41781500 -16.7216 -55.9506 3.32744 -55.9506 -40.6785 -18.3516 3.32744 -18.3516 -9.97149 GPRESSAVG: 41781500 -16.4364 -55.8065 4.8883 -55.1838 -38.749 -17.5093 3.5149 -20.0564 -11.0665 TIMING: 41781500 CPU: 5548.95, 0.00904812/step Wall: 5548.95, 0.00904812/step, 20.6561 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41781500 1919.1166 10299.6749 6812.2165 87.0889 -67747.8276 -557.7905 0.0000 0.0000 22082.5431 -27104.9781 312.0596 -49187.5212 -26930.0743 310.0203 341.3300 354.2350 311944.0739 -22.4572 -22.0839 PRESSURE: 41782000 65.4761 -37.983 -45.9386 -37.983 284.671 -42.0135 -45.9386 -42.0135 -446.027 GPRESSURE: 41782000 100.687 -58.0723 -188.754 109.357 220.954 -62.3142 32.7854 -130.177 -286.478 PRESSAVG: 41782000 52.4876 -47.8391 23.5191 -47.8391 -42.8195 22.3741 23.5191 22.3741 -1.32427 GPRESSAVG: 41782000 51.2561 -46.7641 21.2098 -50.7418 -43.86 19.7765 22.2241 22.7739 -0.234879 TIMING: 41782000 CPU: 5553.5, 0.00909108/step Wall: 5553.5, 0.00909109/step, 20.7529 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41782000 1892.9516 10261.8394 6897.6650 69.0439 -67647.9902 -730.2533 0.0000 0.0000 21861.0897 -27395.6538 308.9301 -49256.7435 -27221.6313 309.7516 -31.9599 11.7213 310990.0691 2.7813 2.3871 PRESSURE: 41782500 -464.59 -150.17 71.6266 -150.17 -106.558 -198.499 71.6266 -198.499 -19.8724 GPRESSURE: 41782500 -472.905 -123.49 320.921 -75.4239 -274.486 -209.849 0.198724 -163.757 291.721 PRESSAVG: 41782500 -20.4639 -42.3954 49.1759 -42.3954 -25.1898 -8.08987 49.1759 -8.08987 -8.40114 GPRESSAVG: 41782500 -20.8616 -40.9058 47.6842 -42.4476 -25.4118 -7.76023 49.5688 -7.36261 -7.13722 TIMING: 41782500 CPU: 5558.05, 0.00910183/step Wall: 5558.05, 0.00910183/step, 20.7762 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41782500 1905.4456 10328.5387 6825.5568 77.5120 -67856.7000 -555.4427 0.0000 0.0000 21801.6714 -27473.4181 308.0904 -49275.0895 -27301.1174 309.1893 -197.0068 -151.8901 312236.7249 -18.0183 -17.8036 LDB: ============= START OF LOAD BALANCING ============== 5563.63 LDB: ============== END OF LOAD BALANCING =============== 5563.63 LDB: =============== DONE WITH MIGRATION ================ 5563.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5563.99 LDB: Largest compute 107 load 0.041113 is 13.7% of average load 0.300780 LDB: Average compute 0.011331 is 3.8% of average load 0.300780 LDB: TIME 5564 LOAD: AVG 0.30078 MAX 0.325489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5564 LOAD: AVG 0.30078 MAX 0.325489 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5564 LOAD: AVG 0.30078 MAX 0.318507 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5564.01 LDB: =============== DONE WITH MIGRATION ================ 5564.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41783000 174.346 -443.242 -481.943 -443.242 -147.986 -243.051 -481.943 -243.051 -470.639 GPRESSURE: 41783000 202.622 -332.177 -440.005 -277.013 -209.19 -269.923 -525.03 -61.1902 -358.384 PRESSAVG: 41783000 19.1971 -33.1698 51.2513 -33.1698 -7.33306 -38.5794 51.2513 -38.5794 7.68212 GPRESSAVG: 41783000 20.6414 -35.3076 49.1806 -33.1987 -6.85147 -40.3482 51.4656 -38.719 7.09047 TIMING: 41783000 CPU: 5562.6, 0.00911181/step Wall: 5562.6, 0.00911181/step, 20.7977 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41783000 1850.5361 10242.0090 6835.8694 85.2966 -67777.1619 -710.8743 0.0000 0.0000 22011.6690 -27462.6562 311.0580 -49474.3252 -27284.5920 308.4347 -148.0927 -121.6509 311808.9255 6.5154 6.9601 PRESSURE: 41783500 -115.73 -284.771 207.147 -284.771 -487.352 398.069 207.147 398.069 -287.865 GPRESSURE: 41783500 -109.497 -491.687 198.797 -105.765 -476.928 287.94 263.696 342.674 -290.067 PRESSAVG: 41783500 23.9996 -19.1895 32.1107 -19.1895 13.4601 -20.0817 32.1107 -20.0817 -21.8648 GPRESSAVG: 41783500 22.7566 -18.5484 31.2125 -19.0928 12.6793 -21.4493 32.1236 -21.8764 -23.6527 TIMING: 41783500 CPU: 5567.15, 0.00908698/step Wall: 5567.15, 0.00908698/step, 20.7398 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41783500 1859.8902 10347.1921 6800.9649 77.9893 -67648.7895 -727.8042 0.0000 0.0000 21876.9429 -27413.6142 309.1541 -49290.5571 -27238.3236 309.4352 -296.9822 -292.1640 311599.2287 5.1983 3.9277 PRESSURE: 41784000 -798.176 -286.569 -352.206 -286.569 214.387 -324.689 -352.206 -324.689 435.608 GPRESSURE: 41784000 -611.339 -107.907 -405.144 -170.875 218.401 -374.176 -318.166 -268.138 329.619 PRESSAVG: 41784000 18.2209 -80.6504 70.3445 -80.6504 14.6881 94.441 70.3445 94.441 9.90094 GPRESSAVG: 41784000 17.635 -80.7716 70.6975 -80.5469 14.9917 94.4721 72.2601 96.1995 9.50756 TIMING: 41784000 CPU: 5571.69, 0.00908991/step Wall: 5571.69, 0.00908991/step, 20.7452 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41784000 1836.5608 10361.6492 6850.4579 80.1109 -68074.9968 -591.8491 0.0000 0.0000 21792.4207 -27745.6464 307.9597 -49538.0670 -27571.1237 309.1930 -49.3938 -21.1065 310651.3208 14.2700 14.0448 PRESSURE: 41784500 254.454 -201.593 -183.045 -201.593 -427.912 300.417 -183.045 300.417 -300.928 GPRESSURE: 41784500 132.366 -293.76 -205.072 -248.901 -468.127 324.857 -139.096 217.446 -124.107 PRESSAVG: 41784500 -23.7146 -76.4889 47.4469 -76.4889 34.5492 -41.9165 47.4469 -41.9165 -4.35517 GPRESSAVG: 41784500 -23.0021 -77.3174 48.6822 -75.7141 31.3446 -41.7811 49.0629 -41.4171 -5.5573 TIMING: 41784500 CPU: 5576.2, 0.00902515/step Wall: 5576.2, 0.00902515/step, 20.5961 hours remaining, 3677.804688 MB of memory in use. ENERGY: 41784500 1844.9779 10469.1333 6869.8388 82.5239 -67963.6673 -534.3580 0.0000 0.0000 21955.4486 -27276.1028 310.2635 -49231.5514 -27107.2290 309.5385 -158.1283 -153.2894 312006.2479 2.1598 0.9284 LDB: ============= START OF LOAD BALANCING ============== 5578.15 LDB: ============== END OF LOAD BALANCING =============== 5578.15 LDB: =============== DONE WITH MIGRATION ================ 5578.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5578.52 LDB: Largest compute 130 load 0.036980 is 12.3% of average load 0.301769 LDB: Average compute 0.011321 is 3.8% of average load 0.301769 LDB: TIME 5578.52 LOAD: AVG 0.301769 MAX 0.325612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3677.8 MB LDB: TIME 5578.52 LOAD: AVG 0.301769 MAX 0.325612 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: TIME 5578.52 LOAD: AVG 0.301769 MAX 0.319713 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3677.8 MB LDB: ============== END OF LOAD BALANCING =============== 5578.53 LDB: =============== DONE WITH MIGRATION ================ 5578.53 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41785000 WRITING COORDINATES TO RESTART FILE AT STEP 41785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41785000 -274.774 -39.4478 116.348 -39.4478 602.508 -173.075 116.348 -173.075 -423.737 GPRESSURE: 41785000 -244.703 -311.574 -86.8523 -35.1759 436.88 -425.645 155.942 -49.6846 -245.761 PRESSAVG: 41785000 5.31703 1.69017 80.7011 1.69017 -25.3825 8.64968 80.7011 8.64968 5.76773 GPRESSAVG: 41785000 5.53965 3.02615 82.7881 -0.0280712 -25.2157 8.73034 78.6546 8.48692 6.92818 TIMING: 41785000 CPU: 5580.73, 0.00904416/step Wall: 5580.73, 0.00904416/step, 20.6383 hours remaining, 3683.804688 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: 41785000 1864.1442 10327.8664 6938.2599 80.8497 -67929.6081 -501.4219 0.0000 0.0000 22069.4227 -27150.4871 311.8742 -49219.9098 -26983.3921 310.6642 -32.0012 -17.8612 310439.5809 -4.7659 -4.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41785000 PRESSURE: 41785500 -341.168 -193.841 318.019 -193.841 182.563 -133.297 318.019 -133.297 420.575 GPRESSURE: 41785500 -289.631 73.533 368.224 -201.877 279.329 -294.387 286.604 -101.772 344.69 PRESSAVG: 41785500 -36.7878 -52.442 67.1856 -52.442 24.3503 -30.2824 67.1856 -30.2824 -19.7563 GPRESSAVG: 41785500 -36.5813 -52.2123 67.1164 -51.392 25.9221 -32.1946 67.3129 -32.6799 -20.1449 TIMING: 41785500 CPU: 5585.22, 0.00899143/step Wall: 5585.22, 0.00899143/step, 20.5167 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41785500 1842.7531 10294.4803 6832.2005 72.6077 -67521.9006 -757.5173 0.0000 0.0000 21892.1392 -27345.2371 309.3689 -49237.3764 -27178.3301 311.3577 87.3235 111.4628 311250.7450 -10.7313 -10.2680 PRESSURE: 41786000 422.039 -12.0729 -150.74 -12.0729 182.147 -256.054 -150.74 -256.054 146.468 GPRESSURE: 41786000 387.39 -189.198 -295.472 56.256 207.826 -374.036 1.0744 -26.6762 181.987 PRESSAVG: 41786000 -37.4883 -3.87891 67.5734 -3.87891 22.116 -60.5395 67.5734 -60.5395 6.51161 GPRESSAVG: 41786000 -36.5171 -1.82538 65.9478 -4.00336 21.835 -61.229 67.7653 -61.3977 5.15042 TIMING: 41786000 CPU: 5589.72, 0.00900659/step Wall: 5589.72, 0.00900659/step, 20.55 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41786000 1866.9771 10453.3732 6875.2821 85.1002 -67837.8953 -603.4988 0.0000 0.0000 22048.7559 -27111.9055 311.5821 -49160.6614 -26944.0887 309.7047 250.2179 259.0678 311292.5232 -2.9536 -3.1772 LDB: ============= START OF LOAD BALANCING ============== 5592.57 LDB: ============== END OF LOAD BALANCING =============== 5592.57 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5592.57 LDB: ============= START OF LOAD BALANCING ============== 5592.93 LDB: Largest compute 2919 load 0.040720 is 13.5% of average load 0.301013 LDB: Average compute 0.011360 is 3.8% of average load 0.301013 LDB: TIME 5592.94 LOAD: AVG 0.301013 MAX 0.328827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5592.94 LOAD: AVG 0.301013 MAX 0.328827 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5592.94 LOAD: AVG 0.301013 MAX 0.318857 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5592.94 LDB: =============== DONE WITH MIGRATION ================ 5592.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41786500 435.324 154.079 -346.887 154.079 86.5898 35.1028 -346.887 35.1028 219.409 GPRESSURE: 41786500 447.528 87.9541 -295.898 160.114 156.507 56.1534 -423.446 -78.4825 198.56 PRESSAVG: 41786500 10.0928 -45.5923 18.749 -45.5923 26.2619 -24.5662 18.749 -24.5662 -6.66959 GPRESSAVG: 41786500 9.49264 -44.8033 18.9224 -45.3339 26.9233 -25.3048 16.3825 -21.8182 -6.49895 TIMING: 41786500 CPU: 5594.25, 0.0090428/step Wall: 5594.25, 0.0090428/step, 20.6314 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41786500 1835.4557 10221.2928 6844.4143 92.5843 -67939.9028 -369.3810 0.0000 0.0000 21843.7083 -27471.8284 308.6845 -49315.5366 -27300.2071 309.8949 247.1075 267.5315 312007.9661 9.8950 9.9723 PRESSURE: 41787000 -528.223 114.152 90.2412 114.152 -489.448 -302.917 90.2412 -302.917 -1078.83 GPRESSURE: 41787000 -479.362 187.653 81.0237 38.2025 -459.67 -452.006 92.4952 -234.373 -1150.04 PRESSAVG: 41787000 21.6178 -11.8318 -27.6589 -11.8318 -33.8826 64.6656 -27.6589 64.6656 6.80193 GPRESSAVG: 41787000 23.1459 -11.6769 -29.8859 -11.0552 -33.7521 65.7317 -25.9817 62.8182 6.01847 TIMING: 41787000 CPU: 5598.74, 0.00898535/step Wall: 5598.74, 0.00898535/step, 20.4991 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41787000 1847.7752 10310.9188 6900.3378 91.1069 -67483.5569 -788.5581 0.0000 0.0000 21796.4125 -27325.5638 308.0161 -49121.9763 -27149.6712 308.9927 -698.8329 -696.3579 311727.6158 -1.8209 -1.5292 PRESSURE: 41787500 -266.34 5.25637 289.385 5.25637 -363.616 319.079 289.385 319.079 -153.698 GPRESSURE: 41787500 -207.141 33.4866 128.273 32.9647 -295.557 295.934 241.76 163.255 -302.263 PRESSAVG: 41787500 -22.917 -16.1547 52.1725 -16.1547 -71.2468 31.6602 52.1725 31.6602 -1.90268 GPRESSAVG: 41787500 -21.8328 -15.6087 52.6402 -18.9991 -68.8764 29.0832 51.5385 32.5353 -3.03093 TIMING: 41787500 CPU: 5603.26, 0.00905149/step Wall: 5603.26, 0.00905149/step, 20.6487 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41787500 1862.8055 10416.6080 6866.6027 88.0186 -67635.4383 -683.7658 0.0000 0.0000 21935.1268 -27150.0424 309.9764 -49085.1693 -26973.9511 310.7104 -261.2178 -268.3202 312611.1496 -32.0222 -31.2467 LDB: ============= START OF LOAD BALANCING ============== 5607.02 LDB: ============== END OF LOAD BALANCING =============== 5607.02 LDB: =============== DONE WITH MIGRATION ================ 5607.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5607.39 LDB: Largest compute 2605 load 0.039573 is 13.1% of average load 0.302534 LDB: Average compute 0.011337 is 3.7% of average load 0.302534 LDB: TIME 5607.39 LOAD: AVG 0.302534 MAX 0.336848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5607.39 LOAD: AVG 0.302534 MAX 0.336848 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5607.39 LOAD: AVG 0.302534 MAX 0.320647 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5607.4 LDB: =============== DONE WITH MIGRATION ================ 5607.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41788000 309.725 -147.643 -61.3194 -147.643 -300.646 -229.59 -61.3194 -229.59 460.675 GPRESSURE: 41788000 164.787 1.21918 50.3235 -253.887 1.67444 -172.149 -80.3824 -389.663 416.765 PRESSAVG: 41788000 59.6254 -7.50859 38.8441 -7.50859 -13.3755 -37.5162 38.8441 -37.5162 2.75674 GPRESSAVG: 41788000 58.2085 -8.65999 40.4943 -7.14998 -12.1195 -35.999 37.1541 -38.2772 3.89933 TIMING: 41788000 CPU: 5607.8, 0.00907019/step Wall: 5607.8, 0.0090702/step, 20.6901 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41788000 1867.4329 10314.9455 6859.1702 83.5533 -67812.5334 -528.9284 0.0000 0.0000 22064.7239 -27151.6360 311.8078 -49216.3599 -26976.0239 310.1359 156.5847 194.4087 310293.5128 16.3355 16.6628 PRESSURE: 41788500 563.18 103.286 44.2681 103.286 339.98 -85.8222 44.2681 -85.8222 160.764 GPRESSURE: 41788500 685.351 -1.49478 -37.8992 -134.152 322.926 -122.421 -4.03149 -116.072 135.373 PRESSAVG: 41788500 14.3705 -67.4104 21.6674 -67.4104 1.00959 -11.4073 21.6674 -11.4073 20.2118 GPRESSAVG: 41788500 13.6115 -69.9404 19.0907 -64.1271 2.71819 -12.2008 20.2187 -10.8669 20.6728 TIMING: 41788500 CPU: 5612.31, 0.00901203/step Wall: 5612.31, 0.00901203/step, 20.5562 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41788500 1888.4737 10288.5040 6868.2812 81.8834 -67664.9674 -476.9932 0.0000 0.0000 21873.5373 -27141.2810 309.1060 -49014.8183 -26964.8560 311.1581 354.6415 381.2167 311696.8848 11.8639 12.3342 PRESSURE: 41789000 -288.577 53.3141 -167.702 53.3141 141.5 453.088 -167.702 453.088 279.369 GPRESSURE: 41789000 -287.857 185.231 -196.309 -57.4238 191.711 316.726 -34.6551 442.87 286.408 PRESSAVG: 41789000 -75.1578 -37.5982 58.5506 -37.5982 30.2584 34.3181 58.5506 34.3181 10.7161 GPRESSAVG: 41789000 -79.1785 -36.2468 58.4274 -41.1442 31.0707 33.4717 61.033 33.0846 10.7923 TIMING: 41789000 CPU: 5616.84, 0.00906806/step Wall: 5616.84, 0.00906806/step, 20.6827 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41789000 1838.1070 10309.0909 6874.2047 87.3917 -67449.6603 -731.1275 0.0000 0.0000 21869.3797 -27202.6138 309.0472 -49071.9935 -27032.3355 310.1675 44.0975 63.4206 311262.1626 -11.3944 -12.4385 LDB: ============= START OF LOAD BALANCING ============== 5621.51 LDB: ============== END OF LOAD BALANCING =============== 5621.51 LDB: =============== DONE WITH MIGRATION ================ 5621.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5621.88 LDB: Largest compute 93 load 0.039087 is 13.0% of average load 0.300990 LDB: Average compute 0.011330 is 3.8% of average load 0.300990 LDB: TIME 5621.88 LOAD: AVG 0.30099 MAX 0.325608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5621.89 LOAD: AVG 0.30099 MAX 0.325608 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5621.89 LOAD: AVG 0.30099 MAX 0.318696 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5621.89 LDB: =============== DONE WITH MIGRATION ================ 5621.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 41789500 145.284 93.9314 -109.206 93.9314 -215.049 99.7165 -109.206 99.7165 290.516 GPRESSURE: 41789500 88.2822 202.672 -130.845 98.5957 -131.556 158.167 -69.2953 -152.224 364.817 PRESSAVG: 41789500 -4.7689 -13.455 -19.9284 -13.455 -8.56685 -15.962 -19.9284 -15.962 0.0259975 GPRESSAVG: 41789500 -5.1296 -13.2661 -19.7592 -14.4218 -10.1837 -13.8875 -19.8673 -16.0969 -1.76045 TIMING: 41789500 CPU: 5621.4, 0.00912675/step Wall: 5621.4, 0.00912675/step, 20.8153 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41789500 1840.4390 10371.2707 6839.9102 93.0534 -67266.3475 -636.9556 0.0000 0.0000 21977.2321 -26781.3976 310.5714 -48758.6297 -26610.7799 311.6449 73.5839 107.1811 311435.6048 -4.4366 -5.6912 WRITING COORDINATES TO DCD FILE AT STEP 41790000 WRITING COORDINATES TO RESTART FILE AT STEP 41790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41790000 476.872 189.422 123.527 189.422 83.9857 410.236 123.527 410.236 -344.37 GPRESSURE: 41790000 554.833 203.477 1.16562 75.2072 84.2654 193.324 106.266 186.954 -304.976 PRESSAVG: 41790000 33.3731 -20.6021 2.03114 -20.6021 -2.9377 -47.512 2.03114 -47.512 -26.1848 GPRESSAVG: 41790000 32.1788 -19.8666 -0.304966 -18.3492 -2.3808 -49.9468 2.81014 -46.2641 -24.9604 TIMING: 41790000 CPU: 5625.96, 0.00911647/step Wall: 5625.96, 0.00911648/step, 20.7906 hours remaining, 3683.804688 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: 41790000 1862.6857 10404.2235 6900.5449 84.3820 -67559.8295 -713.4351 0.0000 0.0000 21956.6828 -27064.7457 310.2810 -49021.4286 -26893.9994 310.9837 72.1627 111.3740 312457.0660 1.4169 1.6125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41790000 PRESSURE: 41790500 101.366 -64.548 -72.5897 -64.548 -106.941 321.791 -72.5897 321.791 205.425 GPRESSURE: 41790500 127.75 -81.5589 24.1567 93.9388 -50.6368 436.776 -195.98 70.4673 177.501 PRESSAVG: 41790500 -8.98155 -34.4298 31.0378 -34.4298 11.4764 -19.0714 31.0378 -19.0714 -29.2939 GPRESSAVG: 41790500 -8.01236 -35.3705 31.9708 -33.9834 9.91227 -19.5112 29.3428 -18.0155 -28.9061 TIMING: 41790500 CPU: 5630.5, 0.00908446/step Wall: 5630.5, 0.00908446/step, 20.7163 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41790500 1927.8612 10326.6207 6888.5445 87.6787 -67692.2846 -573.1202 0.0000 0.0000 22098.8922 -26935.8076 312.2906 -49034.6999 -26751.6702 310.7667 66.6166 84.8713 311540.7673 -8.9330 -9.0021 LDB: ============= START OF LOAD BALANCING ============== 5636.08 LDB: ============== END OF LOAD BALANCING =============== 5636.08 LDB: =============== DONE WITH MIGRATION ================ 5636.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5636.43 LDB: Largest compute 280 load 0.038590 is 12.8% of average load 0.301245 LDB: Average compute 0.011351 is 3.8% of average load 0.301245 LDB: TIME 5636.44 LOAD: AVG 0.301245 MAX 0.330944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5636.44 LOAD: AVG 0.301245 MAX 0.330944 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5636.44 LOAD: AVG 0.301245 MAX 0.31822 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5636.44 LDB: =============== DONE WITH MIGRATION ================ 5636.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 41791000 531.829 232.684 261.232 232.684 408.229 -182.301 261.232 -182.301 -43.6565 GPRESSURE: 41791000 570.94 191.796 107.459 173.3 412.662 -149.349 552.353 7.9794 -21.5466 PRESSAVG: 41791000 -16.6417 22.0515 52.0714 22.0515 -24.9516 45.6542 52.0714 45.6542 -8.28361 GPRESSAVG: 41791000 -16.4826 22.9768 52.2996 19.7846 -24.2837 47.3393 53.2292 46.5924 -9.11206 TIMING: 41791000 CPU: 5635.04, 0.00906971/step Wall: 5635.04, 0.00906971/step, 20.6814 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41791000 1861.4132 10233.2599 6915.3437 82.6420 -67651.2210 -527.0323 0.0000 0.0000 21854.3650 -27231.2294 308.8351 -49085.5944 -27045.3267 311.6665 298.8007 320.6851 310749.6488 -16.6257 -16.6261 PRESSURE: 41791500 -250.539 -116.35 -436.698 -116.35 -277.644 -208.221 -436.698 -208.221 -339.157 GPRESSURE: 41791500 -237.437 -229.553 -575.265 14.0208 -125.274 -118.409 -555.622 -345.873 -368.33 PRESSAVG: 41791500 0.111227 78.3372 48.4261 78.3372 -34.3285 5.69026 48.4261 5.69026 12.4315 GPRESSAVG: 41791500 -0.1921 78.1671 49.6316 77.926 -37.9399 7.07084 46.227 6.01708 14.2865 TIMING: 41791500 CPU: 5639.5, 0.00892037/step Wall: 5639.5, 0.00892037/step, 20.3397 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41791500 1868.1555 10341.3218 6826.9407 83.1367 -67533.2683 -715.3282 0.0000 0.0000 21930.9054 -27198.1363 309.9167 -49129.0417 -27032.2031 309.2787 -289.1135 -243.6800 312080.9355 -7.2619 -7.9485 PRESSURE: 41792000 159.489 -90.2288 -163.036 -90.2288 255.108 97.2333 -163.036 97.2333 414.342 GPRESSURE: 41792000 145.07 -2.69961 -151.564 -131.509 283.692 195.477 -136.484 -140.148 413.175 PRESSAVG: 41792000 -4.91257 -29.4636 -20.2966 -29.4636 46.4515 32.2567 -20.2966 32.2567 32.4384 GPRESSAVG: 41792000 -5.092 -28.0201 -21.3761 -30.8908 48.0399 31.3145 -19.4043 32.3105 31.7135 TIMING: 41792000 CPU: 5644.05, 0.00910577/step Wall: 5644.05, 0.00910577/step, 20.7612 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41792000 1904.9774 10227.9344 6873.2869 73.6005 -67821.8410 -565.7842 0.0000 0.0000 21728.7296 -27579.0963 307.0596 -49307.8259 -27420.6761 308.8992 276.3127 280.6459 309205.1672 24.6591 24.8871 PRESSURE: 41792500 -385.214 233.746 431.679 233.746 -284.328 -220.478 431.679 -220.478 -22.1593 GPRESSURE: 41792500 -346.965 257.074 513.814 389.83 -253.519 -275.6 315.088 127.369 -2.24789 PRESSAVG: 41792500 16.6137 1.0955 -2.40766 1.0955 -27.5343 27.8184 -2.40766 27.8184 -6.56585 GPRESSAVG: 41792500 18.0097 0.260781 -2.21645 -0.552467 -25.7848 29.0681 -1.56097 29.4719 -7.92271 TIMING: 41792500 CPU: 5648.59, 0.00906853/step Wall: 5648.59, 0.00906853/step, 20.675 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41792500 1890.1753 10275.9544 6850.2495 92.5215 -67756.5305 -638.6811 0.0000 0.0000 21934.0230 -27352.2879 309.9608 -49286.3109 -27178.1565 309.2152 -230.5669 -200.9107 311244.3526 -5.8288 -5.2326 LDB: ============= START OF LOAD BALANCING ============== 5650.53 LDB: ============== END OF LOAD BALANCING =============== 5650.53 LDB: =============== DONE WITH MIGRATION ================ 5650.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5650.9 LDB: Largest compute 2505 load 0.040869 is 13.6% of average load 0.301342 LDB: Average compute 0.011341 is 3.8% of average load 0.301342 LDB: TIME 5650.9 LOAD: AVG 0.301342 MAX 0.329304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5650.91 LOAD: AVG 0.301342 MAX 0.329304 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5650.91 LOAD: AVG 0.301342 MAX 0.319117 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5650.91 LDB: =============== DONE WITH MIGRATION ================ 5650.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41793000 162.157 -404.354 229.153 -404.354 -147.213 -40.2302 229.153 -40.2302 68.4787 GPRESSURE: 41793000 85.9447 -332.976 300.039 -315.124 -159.393 57.2937 233.573 78.1571 242.091 PRESSAVG: 41793000 49.9919 68.2312 23.3467 68.2312 12.8752 9.82335 23.3467 9.82335 11.6245 GPRESSAVG: 41793000 50.7129 67.7412 23.9275 67.6334 13.6583 10.1935 21.6139 12.0701 12.7368 TIMING: 41793000 CPU: 5653.11, 0.00905248/step Wall: 5653.11, 0.00905248/step, 20.6371 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41793000 1851.6383 10352.0038 6877.1515 88.2312 -67440.6622 -878.9096 0.0000 0.0000 22090.9572 -27059.5897 312.1785 -49150.5470 -26893.8552 310.1701 27.8076 56.2142 309818.8751 24.8305 25.7027 PRESSURE: 41793500 -424.132 32.7763 180.32 32.7763 -102.579 157.458 180.32 157.458 -600.227 GPRESSURE: 41793500 -331.471 171.219 220.292 -101.149 -124.928 199.377 149.365 57.0777 -655.555 PRESSAVG: 41793500 36.3347 12.4309 -5.60958 12.4309 -38.29 89.7278 -5.60958 89.7278 8.38 GPRESSAVG: 41793500 35.5753 13.2501 -6.32926 14.8162 -38.085 91.8046 -5.26094 88.5952 8.63258 TIMING: 41793500 CPU: 5657.62, 0.00902258/step Wall: 5657.62, 0.00902258/step, 20.5677 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41793500 1818.5338 10217.2885 6937.5209 78.3252 -67926.8964 -607.9806 0.0000 0.0000 21984.7025 -27498.5062 310.6769 -49483.2087 -27323.8842 309.9077 -375.6459 -370.6510 310332.9914 2.1416 2.0409 PRESSURE: 41794000 -102.578 162.779 -47.3085 162.779 153.636 314.957 -47.3085 314.957 -465.648 GPRESSURE: 41794000 -56.2971 213.056 -90.899 156.248 194.231 125.609 -89.0808 167.492 -456.095 PRESSAVG: 41794000 22.3842 21.8617 34.2957 21.8617 -8.69505 28.235 34.2957 28.235 -0.542704 GPRESSAVG: 41794000 24.5127 21.0282 35.3646 22.0022 -10.5375 28.8406 35.0829 29.1623 -1.56677 TIMING: 41794000 CPU: 5662.12, 0.00898338/step Wall: 5662.12, 0.00898338/step, 20.4771 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41794000 1857.9284 10344.0105 6832.9500 86.6263 -67920.9432 -654.0559 0.0000 0.0000 22186.4740 -27267.0101 313.5283 -49453.4841 -27104.0825 310.2846 -138.1965 -106.0538 309097.8520 4.3822 4.1361 LDB: ============= START OF LOAD BALANCING ============== 5664.96 LDB: ============== END OF LOAD BALANCING =============== 5664.96 LDB: =============== DONE WITH MIGRATION ================ 5664.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5665.33 LDB: Largest compute 2941 load 0.039019 is 12.9% of average load 0.302186 LDB: Average compute 0.011379 is 3.8% of average load 0.302186 LDB: TIME 5665.33 LOAD: AVG 0.302186 MAX 0.322339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5665.33 LOAD: AVG 0.302186 MAX 0.322339 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5665.33 LOAD: AVG 0.302186 MAX 0.320078 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5665.34 LDB: =============== DONE WITH MIGRATION ================ 5665.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41794500 -49.2926 488.902 115.503 488.902 -376.32 -395.526 115.503 -395.526 167.159 GPRESSURE: 41794500 -56.3688 361.767 94.8759 442.84 -286.735 -420.065 -55.4836 -279.519 108.917 PRESSAVG: 41794500 56.0861 25.5052 4.4972 25.5052 -5.03039 -14.2958 4.4972 -14.2958 -3.76134 GPRESSAVG: 41794500 57.3298 24.0816 3.90322 26.3028 -4.90064 -14.2656 3.82041 -15.5552 -6.21173 TIMING: 41794500 CPU: 5666.63, 0.00902843/step Wall: 5666.63, 0.00902843/step, 20.5786 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41794500 1891.7527 10480.3026 6835.4428 85.2352 -67687.4304 -776.7374 0.0000 0.0000 21963.7691 -27207.6654 310.3811 -49171.4345 -27041.5017 310.4176 -86.1512 -78.0624 310329.3537 15.7648 15.4058 WRITING COORDINATES TO DCD FILE AT STEP 41795000 WRITING COORDINATES TO RESTART FILE AT STEP 41795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41795000 -445.741 51.8442 -423.285 51.8442 851.192 213.668 -423.285 213.668 -516.611 GPRESSURE: 41795000 -259.938 73.4275 -475.991 176.867 778.758 236.534 -200.196 85.3747 -537.295 PRESSAVG: 41795000 20.2911 10.3713 -31.9566 10.3713 -35.1182 -17.0897 -31.9566 -17.0897 13.8036 GPRESSAVG: 41795000 20.532 13.0553 -30.9298 10.3561 -33.0572 -17.0985 -30.079 -16.6945 14.6679 TIMING: 41795000 CPU: 5671.16, 0.00906949/step Wall: 5671.16, 0.00906949/step, 20.6709 hours remaining, 3683.804688 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: 41795000 1861.4570 10366.4525 6860.8562 68.4437 -67616.2898 -823.4014 0.0000 0.0000 21941.3140 -27341.1677 310.0638 -49282.4817 -27163.0690 309.9473 -37.0534 -6.1585 309302.5829 -0.3411 0.7143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41795000 PRESSURE: 41795500 -87.8686 230.304 226.083 230.304 -79.7472 101.774 226.083 101.774 -339.689 GPRESSURE: 41795500 -87.633 143.629 322.964 194.594 -150.741 220.499 117.468 143.571 -226.316 PRESSAVG: 41795500 -4.56184 35.8296 -66.7447 35.8296 13.1362 3.88006 -66.7447 3.88006 1.76856 GPRESSAVG: 41795500 -4.22551 36.3978 -66.6938 35.8579 13.252 3.11801 -67.2369 2.49151 1.91759 TIMING: 41795500 CPU: 5675.69, 0.00904854/step Wall: 5675.69, 0.00904854/step, 20.6219 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41795500 1883.7462 10369.2346 6878.5008 81.8567 -67863.7152 -581.3256 0.0000 0.0000 21967.6631 -27264.0395 310.4361 -49231.7026 -27088.7978 310.0929 -169.1017 -154.8968 311705.4718 3.4476 3.6480 LDB: ============= START OF LOAD BALANCING ============== 5679.43 LDB: ============== END OF LOAD BALANCING =============== 5679.43 LDB: =============== DONE WITH MIGRATION ================ 5679.43 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5679.79 LDB: Largest compute 130 load 0.040782 is 13.5% of average load 0.302024 LDB: Average compute 0.011367 is 3.8% of average load 0.302024 LDB: TIME 5679.79 LOAD: AVG 0.302024 MAX 0.324134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5679.8 LOAD: AVG 0.302024 MAX 0.324134 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5679.8 LOAD: AVG 0.302024 MAX 0.319502 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5679.8 LDB: =============== DONE WITH MIGRATION ================ 5679.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41796000 139.338 229.815 -102.162 229.815 -32.9241 301.628 -102.162 301.628 131.421 GPRESSURE: 41796000 315.593 32.8691 -281.341 49.1591 -37.27 286.901 -356.27 187.76 51.6432 PRESSAVG: 41796000 -6.64285 40.4868 -24.4769 40.4868 92.3793 -13.6804 -24.4769 -13.6804 12.0466 GPRESSAVG: 41796000 -6.34562 39.2947 -25.8195 41.9901 92.603 -10.7058 -25.2404 -13.7927 11.5776 TIMING: 41796000 CPU: 5680.18, 0.00898202/step Wall: 5680.18, 0.00898202/step, 20.469 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41796000 1846.0643 10321.5114 6856.6687 85.8064 -67677.6462 -781.0490 0.0000 0.0000 22191.1551 -27157.4894 313.5944 -49348.6444 -26975.9058 310.8219 79.2780 109.9887 310440.4331 32.5943 32.6117 PRESSURE: 41796500 221.871 -250.809 -90.0342 -250.809 333.778 266.891 -90.0342 266.891 11.8177 GPRESSURE: 41796500 216.416 -242.53 -117.906 -145.054 363.128 146.582 60.4301 199.461 73.9349 PRESSAVG: 41796500 -28.2591 82.9083 45.9133 82.9083 21.726 -17.777 45.9133 -17.777 15.6331 GPRESSAVG: 41796500 -30.7596 81.5779 46.705 81.1709 23.9758 -18.9414 45.5913 -19.5362 16.8408 TIMING: 41796500 CPU: 5684.67, 0.00898515/step Wall: 5684.67, 0.00898515/step, 20.4749 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41796500 1837.5448 10477.5778 6825.1182 92.4226 -67657.6350 -733.6946 0.0000 0.0000 21849.5137 -27309.1526 308.7665 -49158.6663 -27128.6739 309.7809 189.1557 217.8265 310687.8663 3.0333 3.3523 PRESSURE: 41797000 -307.376 74.006 -173.595 74.006 -197.87 68.0134 -173.595 68.0134 -213.795 GPRESSURE: 41797000 -195.364 -38.3193 -148.525 -38.248 -172.981 58.902 -26.72 -180.122 -365.652 PRESSAVG: 41797000 -1.46492 -5.59715 -60.6731 -5.59715 6.00694 48.1128 -60.6731 48.1128 -18.6534 GPRESSAVG: 41797000 0.282136 -4.79055 -60.3214 -5.09272 7.03066 49.0703 -60.9154 49.0597 -20.1308 TIMING: 41797000 CPU: 5689.18, 0.0090062/step Wall: 5689.18, 0.0090062/step, 20.5216 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41797000 1830.4609 10273.6253 6864.4018 61.6988 -67606.9903 -727.3119 0.0000 0.0000 21813.0684 -27491.0470 308.2515 -49304.1154 -27322.6846 309.0779 -239.6804 -244.6659 311253.8547 -4.7038 -4.2727 LDB: ============= START OF LOAD BALANCING ============== 5693.83 LDB: ============== END OF LOAD BALANCING =============== 5693.83 LDB: =============== DONE WITH MIGRATION ================ 5693.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5694.2 LDB: Largest compute 107 load 0.039513 is 13.1% of average load 0.302649 LDB: Average compute 0.011366 is 3.8% of average load 0.302649 LDB: TIME 5694.2 LOAD: AVG 0.302649 MAX 0.325248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5694.2 LOAD: AVG 0.302649 MAX 0.325248 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5694.2 LOAD: AVG 0.302649 MAX 0.320564 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5694.2 LDB: =============== DONE WITH MIGRATION ================ 5694.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41797500 -123.152 232.402 -266.608 232.402 -576.654 -312.451 -266.608 -312.451 -86.1263 GPRESSURE: 41797500 -96.0887 279.158 -328.774 305.227 -433.471 -436.822 -270.73 -387.263 -223.348 PRESSAVG: 41797500 -12.2733 15.9263 45.8785 15.9263 2.79298 -17.0237 45.8785 -17.0237 7.4482 GPRESSAVG: 41797500 -12.6926 18.4638 45.1354 16.6242 4.09522 -17.6693 43.8272 -16.4521 6.43497 TIMING: 41797500 CPU: 5693.7, 0.00905974/step Wall: 5693.7, 0.00905974/step, 20.6424 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41797500 1920.7727 10387.6065 6852.1020 86.0142 -67622.2734 -757.1820 0.0000 0.0000 21889.7629 -27243.1971 309.3353 -49132.9600 -27078.8432 308.9857 -261.9774 -250.9692 310000.3218 -0.6774 -0.7208 PRESSURE: 41798000 -438.439 -116.394 352.729 -116.394 -199.712 367.865 352.729 367.865 -229.318 GPRESSURE: 41798000 -376.35 -296.18 29.0243 -112.219 -110.898 293.649 305.63 191.3 -377.779 PRESSAVG: 41798000 4.70323 19.3439 31.3458 19.3439 39.153 -11.1552 31.3458 -11.1552 0.390713 GPRESSAVG: 41798000 5.60959 20.2338 31.2767 16.0043 35.9688 -10.3847 32.2881 -12.6085 -0.869838 TIMING: 41798000 CPU: 5698.21, 0.00901524/step Wall: 5698.21, 0.00901524/step, 20.5397 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41798000 1879.9540 10311.9130 6867.2599 81.6591 -67594.0910 -638.4971 0.0000 0.0000 21778.5886 -27313.2135 307.7642 -49091.8021 -27139.2902 309.8562 -289.1565 -288.3423 311012.6731 14.7490 13.5695 PRESSURE: 41798500 158.854 194.265 -71.9468 194.265 -422.355 -70.0474 -71.9468 -70.0474 54.2759 GPRESSURE: 41798500 120.331 234.442 -120.745 135.183 -458.97 -42.5297 -115.628 -344.875 173.793 PRESSAVG: 41798500 -33.2091 57.6523 31.708 57.6523 18.8301 -19.6933 31.708 -19.6933 -8.3043 GPRESSAVG: 41798500 -33.1074 57.7155 31.377 56.6663 16.9461 -19.8602 32.7871 -20.8195 -8.27337 TIMING: 41798500 CPU: 5702.7, 0.00898305/step Wall: 5702.7, 0.00898305/step, 20.4651 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41798500 1862.9989 10241.8593 6875.6574 80.0161 -67530.7195 -762.1041 0.0000 0.0000 22157.1776 -27075.1142 313.1143 -49232.2918 -26895.6369 309.7779 -69.7417 -54.9490 310955.1023 -7.5611 -8.1449 LDB: ============= START OF LOAD BALANCING ============== 5708.23 LDB: ============== END OF LOAD BALANCING =============== 5708.23 LDB: =============== DONE WITH MIGRATION ================ 5708.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5708.6 LDB: Largest compute 107 load 0.040011 is 13.3% of average load 0.301344 LDB: Average compute 0.011295 is 3.7% of average load 0.301344 LDB: TIME 5708.6 LOAD: AVG 0.301344 MAX 0.326811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5708.6 LOAD: AVG 0.301344 MAX 0.326811 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5708.6 LOAD: AVG 0.301344 MAX 0.318805 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5708.6 LDB: =============== DONE WITH MIGRATION ================ 5708.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 41799000 782.858 -40.0588 461.741 -40.0588 702.311 -97.8511 461.741 -97.8511 93.7553 GPRESSURE: 41799000 793.611 1.08106 357.695 -37.09 771.715 89.5332 631.822 -89.7842 75.0801 PRESSAVG: 41799000 -25.1972 3.40887 8.14664 3.40887 0.965929 19.3156 8.14664 19.3156 -4.8549 GPRESSAVG: 41799000 -24.746 2.27861 7.86203 3.97394 1.04705 20.1784 10.392 17.7185 -3.76712 TIMING: 41799000 CPU: 5707.2, 0.00899154/step Wall: 5707.2, 0.00899154/step, 20.4832 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41799000 1823.3781 10388.4874 6872.1460 82.5386 -67757.8788 -346.5369 0.0000 0.0000 21975.2494 -26962.6163 310.5433 -48937.8657 -26807.1776 310.6418 526.3079 546.8020 312265.4277 -9.6954 -9.1553 PRESSURE: 41799500 507.47 70.0844 103.137 70.0844 562.55 339.27 103.137 339.27 -151.847 GPRESSURE: 41799500 423.675 96.1872 116.067 69.5858 585.434 282.469 203.492 494.592 -45.2209 PRESSAVG: 41799500 63.4152 7.18475 29.5652 7.18475 -20.3055 41.7803 29.5652 41.7803 -5.67071 GPRESSAVG: 41799500 62.0685 6.85864 29.0228 7.38417 -19.7055 43.4998 28.2874 42.0756 -5.55282 TIMING: 41799500 CPU: 5711.72, 0.00903908/step Wall: 5711.72, 0.00903908/step, 20.5903 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41799500 1905.8141 10407.7601 6899.0559 73.8920 -67773.8402 -657.6999 0.0000 0.0000 21941.7939 -27203.2242 310.0706 -49145.0181 -27035.0005 311.2297 306.0576 321.2958 311564.4943 12.4797 12.2701 WRITING COORDINATES TO DCD FILE AT STEP 41800000 WRITING COORDINATES TO RESTART FILE AT STEP 41800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41800000 82.9341 -374.137 489.378 -374.137 287.985 105.406 489.378 105.406 726.596 GPRESSURE: 41800000 207.169 -207.385 422.066 -209.303 285.713 33.4274 341.638 30.257 649.5 PRESSAVG: 41800000 11.4062 26.4063 4.1061 26.4063 23.7575 4.16467 4.1061 4.16467 10.5951 GPRESSAVG: 41800000 9.8654 29.0582 4.73591 24.8776 22.2619 3.63571 3.12892 3.1276 11.8179 TIMING: 41800000 CPU: 5716.24, 0.00903386/step Wall: 5716.24, 0.00903386/step, 20.5771 hours remaining, 3683.804688 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: 41800000 1892.4773 10350.8006 6800.4794 88.1567 -67615.6896 -592.9586 0.0000 0.0000 21916.9146 -27159.8195 309.7190 -49076.7342 -26992.0047 310.4417 365.8384 380.7937 311728.1436 15.2529 14.6484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41800000 PRESSURE: 41800500 73.8587 -0.241938 -516.095 -0.241938 250.007 217.206 -516.095 217.206 287.403 GPRESSURE: 41800500 178.671 -155.487 -358.21 85.5845 92.6798 199.995 -372.795 193.491 341.152 PRESSAVG: 41800500 18.459 45.6885 28.4066 45.6885 18.7795 -28.9223 28.4066 -28.9223 -28.0541 GPRESSAVG: 41800500 20.0118 42.251 27.8853 45.724 18.9237 -27.3786 27.4191 -28.0476 -27.0637 TIMING: 41800500 CPU: 5720.74, 0.00899775/step Wall: 5720.74, 0.00899774/step, 20.4936 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41800500 1922.2727 10357.9206 6795.9993 85.4382 -67819.3671 -498.3913 0.0000 0.0000 21886.9812 -27269.1464 309.2960 -49156.1276 -27093.5622 310.6901 203.7561 204.1676 311759.5212 3.0614 3.9573 LDB: ============= START OF LOAD BALANCING ============== 5722.68 LDB: ============== END OF LOAD BALANCING =============== 5722.68 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5722.68 LDB: ============= START OF LOAD BALANCING ============== 5723.05 LDB: Largest compute 280 load 0.037202 is 12.4% of average load 0.301000 LDB: Average compute 0.011287 is 3.7% of average load 0.301000 LDB: TIME 5723.05 LOAD: AVG 0.301 MAX 0.335003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5723.05 LOAD: AVG 0.301 MAX 0.335003 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5723.06 LOAD: AVG 0.301 MAX 0.31839 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5723.06 LDB: =============== DONE WITH MIGRATION ================ 5723.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 41801000 -1.12611 113.437 19.7715 113.437 28.3351 -74.9946 19.7715 -74.9946 -6.01826 GPRESSURE: 41801000 170.848 41.5499 -114.347 -58.6434 -56.1362 11.1705 111.366 -107.892 14.6897 PRESSAVG: 41801000 0.928162 22.0037 -34.9047 22.0037 -86.2759 -9.66032 -34.9047 -9.66032 0.406684 GPRESSAVG: 41801000 -0.851764 23.017 -35.2096 24.2722 -84.5466 -11.9231 -35.3795 -6.8641 2.89301 TIMING: 41801000 CPU: 5725.26, 0.00905672/step Wall: 5725.26, 0.00905672/step, 20.6267 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41801000 1859.2472 10548.8681 6872.8855 96.3381 -67759.9605 -610.1606 0.0000 0.0000 21901.9941 -27090.7881 309.5081 -48992.7822 -26917.3442 310.5236 7.0636 43.1338 311544.2785 -28.3137 -27.5018 PRESSURE: 41801500 317.014 -20.8776 -319.443 -20.8776 -275.956 270.484 -319.443 270.484 -106.866 GPRESSURE: 41801500 221.564 -16.533 -341.544 -79.6988 -58.0847 198.432 -398.424 75.6007 -226.725 PRESSAVG: 41801500 8.78266 31.492 -45.7981 31.492 -34.5702 30.5486 -45.7981 30.5486 -27.0102 GPRESSAVG: 41801500 9.33992 31.4716 -48.7393 29.929 -33.101 30.8152 -45.1262 31.9941 -26.9693 TIMING: 41801500 CPU: 5729.76, 0.00899941/step Wall: 5729.76, 0.00899941/step, 20.4949 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41801500 1848.7124 10337.2806 6869.8009 74.8975 -67716.5694 -824.7932 0.0000 0.0000 21903.7728 -27506.8984 309.5333 -49410.6712 -27324.3013 310.0222 -21.9360 -21.0819 310852.9140 -17.5992 -16.9101 PRESSURE: 41802000 -693.875 38.4366 179.241 38.4366 -309.367 434.846 179.241 434.846 81.8893 GPRESSURE: 41802000 -558.275 161.256 -47.5722 0.631852 -303.411 402.617 40.8313 202.801 32.5694 PRESSAVG: 41802000 -9.78459 16.2032 -49.1362 16.2032 10.2324 1.53957 -49.1362 1.53957 39.4055 GPRESSAVG: 41802000 -10.2055 16.192 -47.5347 17.1006 10.2139 1.28319 -50.2916 -1.1363 41.8822 TIMING: 41802000 CPU: 5734.26, 0.00900231/step Wall: 5734.26, 0.00900231/step, 20.5003 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41802000 1868.8503 10434.6413 6875.7687 74.6679 -67631.6324 -708.7471 0.0000 0.0000 21778.2450 -27308.2064 307.7594 -49086.4514 -27146.3239 309.9785 -307.1176 -276.3724 311294.3287 13.2844 13.9635 LDB: ============= START OF LOAD BALANCING ============== 5737.12 LDB: ============== END OF LOAD BALANCING =============== 5737.12 LDB: =============== DONE WITH MIGRATION ================ 5737.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5737.49 LDB: Largest compute 2599 load 0.037264 is 12.4% of average load 0.301089 LDB: Average compute 0.011340 is 3.8% of average load 0.301089 LDB: TIME 5737.49 LOAD: AVG 0.301089 MAX 0.328294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5737.49 LOAD: AVG 0.301089 MAX 0.328294 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5737.49 LOAD: AVG 0.301089 MAX 0.318947 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5737.5 LDB: =============== DONE WITH MIGRATION ================ 5737.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41802500 710.405 310.052 475.513 310.052 176.274 115.483 475.513 115.483 606.083 GPRESSURE: 41802500 593.356 185.857 267.89 345.92 302.069 191.122 405.327 -7.21671 685.213 PRESSAVG: 41802500 -33.7643 55.79 46.6307 55.79 -0.475933 23.5816 46.6307 23.5816 -4.28468 GPRESSAVG: 41802500 -32.9696 55.6214 46.3382 55.7751 -0.606374 24.1324 49.234 24.4045 -3.70594 TIMING: 41802500 CPU: 5738.79, 0.00904194/step Wall: 5738.79, 0.00904194/step, 20.5893 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41802500 1823.4441 10365.1566 6899.5801 82.7696 -67466.2038 -807.8065 0.0000 0.0000 21943.0000 -27160.0600 310.0876 -49103.0601 -26990.2157 309.7279 497.5873 526.8793 311089.8168 -12.8416 -12.4273 PRESSURE: 41803000 -774.257 255.557 -238.548 255.557 -475.461 -395.114 -238.548 -395.114 333.889 GPRESSURE: 41803000 -615.35 70.6561 -185.19 -32.3835 -554.06 -340.612 -294.835 -359.85 351.591 PRESSAVG: 41803000 35.1328 -12.4239 -1.7534 -12.4239 -76.8316 56.2217 -1.7534 56.2217 -15.2258 GPRESSAVG: 41803000 33.6968 -13.2392 0.735363 -13.1387 -78.3357 57.4605 -2.48685 55.9262 -14.5529 TIMING: 41803000 CPU: 5743.27, 0.00897879/step Wall: 5743.27, 0.00897879/step, 20.4442 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41803000 1839.0292 10252.4765 6874.1067 78.7320 -67574.2022 -797.5392 0.0000 0.0000 21941.7788 -27385.6182 310.0704 -49327.3970 -27204.9384 309.8330 -305.2763 -272.6067 311401.4784 -18.9749 -19.7306 PRESSURE: 41803500 -73.4606 241.965 80.5407 241.965 -331.957 -31.0259 80.5407 -31.0259 -240.682 GPRESSURE: 41803500 33.7842 196.75 143.737 259.878 -431.058 221.522 141.266 -77.1527 -224.322 PRESSAVG: 41803500 -25.7648 23.4457 44.2452 23.4457 -45.0395 26.3328 44.2452 26.3328 6.94269 GPRESSAVG: 41803500 -25.521 22.297 44.0729 24.3654 -45.0126 27.1926 45.8013 23.7928 6.10666 TIMING: 41803500 CPU: 5747.79, 0.00902751/step Wall: 5747.79, 0.00902751/step, 20.5539 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41803500 1871.0726 10268.5675 6880.3929 89.2437 -67827.5403 -697.3417 0.0000 0.0000 21932.5088 -27483.0964 309.9394 -49415.6053 -27305.7319 309.6783 -215.3663 -207.1988 310367.1711 -21.2872 -21.4757 LDB: ============= START OF LOAD BALANCING ============== 5751.56 LDB: ============== END OF LOAD BALANCING =============== 5751.56 LDB: =============== DONE WITH MIGRATION ================ 5751.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5751.93 LDB: Largest compute 2529 load 0.039289 is 13.0% of average load 0.302957 LDB: Average compute 0.011366 is 3.8% of average load 0.302957 LDB: TIME 5751.93 LOAD: AVG 0.302957 MAX 0.324836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5751.93 LOAD: AVG 0.302957 MAX 0.324836 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5751.94 LOAD: AVG 0.302957 MAX 0.320919 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5751.94 LDB: =============== DONE WITH MIGRATION ================ 5751.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41804000 -400.383 294.942 69.3644 294.942 -93.832 -634.497 69.3644 -634.497 -281.162 GPRESSURE: 41804000 -329.868 180.255 -49.134 127.19 -143.47 -582.053 43.6164 -579.019 -189.497 PRESSAVG: 41804000 88.454 1.45088 58.619 1.45088 -110.414 -45.2232 58.619 -45.2232 -21.8924 GPRESSAVG: 41804000 88.2543 2.58449 58.901 2.65054 -110.659 -47.6501 56.9133 -43.2051 -21.966 TIMING: 41804000 CPU: 5752.33, 0.00908115/step Wall: 5752.33, 0.00908115/step, 20.6748 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41804000 1870.0894 10414.6316 6829.6980 85.3784 -67814.2188 -679.4538 0.0000 0.0000 21915.9908 -27377.8844 309.7059 -49293.8752 -27201.5552 308.8964 -258.4591 -220.9448 309552.9311 -14.6176 -14.7902 PRESSURE: 41804500 -90.3878 73.4248 40.4165 73.4248 278.022 -129.493 40.4165 -129.493 -814.203 GPRESSURE: 41804500 -185.435 2.97747 -158.874 15.8944 270.606 -4.68445 171.973 -113.491 -695.026 PRESSAVG: 41804500 -64.9008 -5.18082 34.6264 -5.18082 25.354 31.288 34.6264 31.288 9.66352 GPRESSAVG: 41804500 -67.6001 -5.83538 34.0857 -7.16625 25.9823 29.6108 35.9176 31.4468 7.20588 TIMING: 41804500 CPU: 5756.85, 0.00904093/step Wall: 5756.85, 0.00904093/step, 20.5819 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41804500 1931.8084 10369.1767 6869.0874 81.1828 -67624.0358 -757.5225 0.0000 0.0000 22112.3984 -27017.9046 312.4815 -49130.3030 -26851.7335 310.2047 -208.8561 -203.2850 310871.0566 -9.9611 -11.4706 WRITING COORDINATES TO DCD FILE AT STEP 41805000 WRITING COORDINATES TO RESTART FILE AT STEP 41805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41805000 43.8442 189.73 -289.917 189.73 -313.499 165.282 -289.917 165.282 167.367 GPRESSURE: 41805000 -149.516 101.334 -164.656 60.8295 -105.944 158.772 -217.095 15.9172 170.108 PRESSAVG: 41805000 0.0821052 21.4872 -47.6569 21.4872 -38.7176 19.3278 -47.6569 19.3278 -35.1498 GPRESSAVG: 41805000 1.84279 20.4955 -47.7696 22.9862 -38.8649 20.6707 -50.6053 18.9958 -35.3531 TIMING: 41805000 CPU: 5761.42, 0.00913369/step Wall: 5761.42, 0.00913369/step, 20.7918 hours remaining, 3683.804688 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: 41805000 1859.8904 10375.1107 6845.2471 75.8300 -67720.1864 -675.5356 0.0000 0.0000 22021.8359 -27217.8077 311.2017 -49239.6436 -27041.6476 311.4228 -34.0961 -28.4507 310063.6563 -24.5951 -24.1251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41805000 LDB: ============= START OF LOAD BALANCING ============== 5766.07 LDB: ============== END OF LOAD BALANCING =============== 5766.07 LDB: =============== DONE WITH MIGRATION ================ 5766.07 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5766.43 LDB: Largest compute 130 load 0.037252 is 12.3% of average load 0.301812 LDB: Average compute 0.011375 is 3.8% of average load 0.301812 LDB: TIME 5766.43 LOAD: AVG 0.301812 MAX 0.323052 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5766.44 LOAD: AVG 0.301812 MAX 0.323052 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5766.44 LOAD: AVG 0.301812 MAX 0.319359 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5766.44 LDB: =============== DONE WITH MIGRATION ================ 5766.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 41805500 -453.065 -56.8515 -357.35 -56.8515 -270.22 -65.9866 -357.35 -65.9866 -728.611 GPRESSURE: 41805500 -429.291 -157.389 -380.357 47.7845 -410.307 -33.2831 -328.761 60.8786 -601.385 PRESSAVG: 41805500 57.0455 74.2252 -0.00230921 74.2252 -2.90945 21.1364 -0.00230917 21.1364 17.4975 GPRESSAVG: 41805500 57.2558 74.1977 -0.914459 74.7964 -4.47239 20.5291 -0.200864 22.2318 18.6408 TIMING: 41805500 CPU: 5765.95, 0.0090605/step Wall: 5765.95, 0.0090605/step, 20.624 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41805500 1864.6031 10296.1270 6853.5953 82.3691 -67527.8983 -805.7948 0.0000 0.0000 22160.1192 -27076.8794 313.1558 -49236.9986 -26907.9889 311.6110 -483.9652 -480.3276 310688.1723 23.8778 23.8081 PRESSURE: 41806000 -26.3834 73.1456 261.346 73.1456 -433.584 38.9454 261.346 38.9454 205.09 GPRESSURE: 41806000 -38.8419 -25.6503 324.249 300.824 -455.178 -11.3257 349.672 -71.1464 254.545 PRESSAVG: 41806000 24.7842 23.9544 21.9978 23.9544 -18.6099 41.7653 21.9978 41.7653 -26.0195 GPRESSAVG: 41806000 23.4626 21.2683 21.8993 24.7879 -17.6955 41.7629 22.6365 41.3653 -25.8571 TIMING: 41806000 CPU: 5770.47, 0.00904576/step Wall: 5770.47, 0.00904576/step, 20.5892 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41806000 1888.3794 10374.3464 6814.9398 84.7200 -67548.9627 -668.0082 0.0000 0.0000 22163.2175 -26891.3679 313.1996 -49054.5853 -26720.2981 311.6849 -84.9591 -79.8252 311752.9370 -6.6150 -6.6967 PRESSURE: 41806500 320.112 158.665 134.476 158.665 -342.887 -236.025 134.476 -236.025 328.024 GPRESSURE: 41806500 219.651 142.881 187.629 187.185 -283.483 -164.209 195.473 -321.342 419.845 PRESSAVG: 41806500 60.7445 14.8049 40.705 14.8049 -23.5489 -13.2852 40.705 -13.2852 1.94098 GPRESSAVG: 41806500 60.248 14.1669 41.9372 12.8472 -23.0125 -13.9241 38.9107 -12.3227 1.96621 TIMING: 41806500 CPU: 5775, 0.00905365/step Wall: 5775, 0.00905365/step, 20.6058 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41806500 1891.1887 10357.7053 6914.0858 82.4238 -67758.2590 -740.7084 0.0000 0.0000 21953.9375 -27299.6263 310.2422 -49253.5638 -27131.0727 310.7203 101.7493 118.6708 309953.4340 13.0455 13.0672 LDB: ============= START OF LOAD BALANCING ============== 5780.55 LDB: ============== END OF LOAD BALANCING =============== 5780.55 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5780.56 LDB: ============= START OF LOAD BALANCING ============== 5780.92 LDB: Largest compute 98 load 0.038640 is 12.7% of average load 0.303474 LDB: Average compute 0.011378 is 3.7% of average load 0.303474 LDB: TIME 5780.92 LOAD: AVG 0.303474 MAX 0.330173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5780.92 LOAD: AVG 0.303474 MAX 0.330173 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5780.92 LOAD: AVG 0.303474 MAX 0.321669 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5780.93 LDB: =============== DONE WITH MIGRATION ================ 5780.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 41807000 310.945 -1.80988 -580.879 -1.80988 478.535 -223.161 -580.879 -223.161 204.213 GPRESSURE: 41807000 276.102 -20.5656 -308.964 108.818 488.151 -19.1912 -277.576 -141.204 305.885 PRESSAVG: 41807000 13.401 29.6996 -23.4262 29.6996 -9.40507 0.588051 -23.4262 0.588051 0.587648 GPRESSAVG: 41807000 15.9299 30.4453 -23.2482 31.4818 -9.109 2.21376 -21.9967 -1.77139 0.0742908 TIMING: 41807000 CPU: 5779.52, 0.00905432/step Wall: 5779.52, 0.00905432/step, 20.6061 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41807000 1877.0306 10410.0293 7004.2295 87.5050 -67781.6565 -652.9466 0.0000 0.0000 21826.6376 -27229.1712 308.4432 -49055.8088 -27057.7321 309.8701 331.2309 356.7128 309357.1424 1.5279 2.2984 PRESSURE: 41807500 377.495 -259.785 -108.439 -259.785 -282.336 -107.203 -108.439 -107.203 -111.878 GPRESSURE: 41807500 177.286 -221.57 -181.26 -213.033 -167.121 -50.0309 -5.31173 -307.61 4.06298 PRESSAVG: 41807500 44.5917 84.9532 31.9325 84.9532 -79.8505 11.818 31.9325 11.818 -15.3416 GPRESSAVG: 41807500 45.4126 85.3932 34.2291 85.3278 -80.4436 11.5086 30.1702 7.35898 -15.7432 TIMING: 41807500 CPU: 5784.08, 0.00912075/step Wall: 5784.08, 0.00912075/step, 20.756 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41807500 1832.3434 10326.1084 6906.7668 84.0976 -67397.7694 -877.5165 0.0000 0.0000 22086.5920 -27039.3775 312.1168 -49125.9695 -26867.7340 311.0056 -5.5730 4.7428 309969.5156 -16.8668 -16.9248 PRESSURE: 41808000 7.5337 -59.3531 46.8777 -59.3531 -166.022 666.908 46.8777 666.908 33.91 GPRESSURE: 41808000 58.6258 44.8421 39.9606 21.7164 -291.305 740.128 130.462 432.11 189.41 PRESSAVG: 41808000 52.6831 24.1575 19.4099 24.1575 -33.8415 52.0444 19.4099 52.0444 2.43106 GPRESSAVG: 41808000 54.1631 23.5521 19.7446 23.1124 -33.8936 50.3531 19.7337 51.714 2.31364 TIMING: 41808000 CPU: 5788.61, 0.00905867/step Wall: 5788.61, 0.00905867/step, 20.6135 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41808000 1804.5186 10364.5097 6910.6232 96.4199 -67644.9995 -687.8580 0.0000 0.0000 21993.5790 -27163.2071 310.8024 -49156.7861 -26985.6670 310.7573 -41.5262 -14.4231 310420.9193 7.0909 7.5277 PRESSURE: 41808500 -194.631 -8.07826 174.794 -8.07826 -297.565 -250.351 174.794 -250.351 -252.817 GPRESSURE: 41808500 -264.216 179.097 46.1228 -24.3568 -218.851 -272.999 254.209 -132.13 -210.738 PRESSAVG: 41808500 96.1103 31.0749 44.6587 31.0749 -89.2223 -15.3112 44.6587 -15.3112 8.76552 GPRESSAVG: 41808500 95.5411 31.7565 43.9134 31.2155 -87.521 -14.1563 45.427 -15.1368 9.06413 TIMING: 41808500 CPU: 5793.1, 0.00898002/step Wall: 5793.1, 0.00898002/step, 20.4333 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41808500 1873.5161 10370.6037 6987.2424 80.4392 -67942.0623 -651.4157 0.0000 0.0000 21744.7570 -27536.9196 307.2861 -49281.6766 -27362.6470 310.1565 -248.3374 -231.2686 309256.8061 5.2178 5.6947 LDB: ============= START OF LOAD BALANCING ============== 5795.05 LDB: ============== END OF LOAD BALANCING =============== 5795.05 LDB: =============== DONE WITH MIGRATION ================ 5795.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5795.42 LDB: Largest compute 2600 load 0.041573 is 13.7% of average load 0.302681 LDB: Average compute 0.011376 is 3.8% of average load 0.302681 LDB: TIME 5795.42 LOAD: AVG 0.302681 MAX 0.338782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5795.42 LOAD: AVG 0.302681 MAX 0.338782 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5795.43 LOAD: AVG 0.302681 MAX 0.320335 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5795.43 LDB: =============== DONE WITH MIGRATION ================ 5795.43 Info: useSync: 1 useProxySync: 0 PRESSURE: 41809000 -301.128 -193.549 90.8842 -193.549 -771.24 232.46 90.8842 232.46 237.803 GPRESSURE: 41809000 -127.057 9.48084 157.858 150.018 -638.206 177.039 -23.3137 150.933 92.5137 PRESSAVG: 41809000 -3.70844 24.7519 46.7381 24.7519 18.6016 28.5576 46.7381 28.5576 -4.59297 GPRESSAVG: 41809000 -2.94209 23.3293 46.3232 25.1209 18.2478 27.3118 45.7421 29.1182 -5.61524 TIMING: 41809000 CPU: 5797.63, 0.00906202/step Wall: 5797.63, 0.00906202/step, 20.6186 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41809000 1841.7992 10442.4098 6958.5480 82.0971 -67870.8473 -737.4668 0.0000 0.0000 21917.1697 -27366.2904 309.7226 -49283.4601 -27193.1327 309.9752 -278.1887 -224.2495 308490.0114 3.4334 3.2301 PRESSURE: 41809500 -95.8608 409.523 309.528 409.523 305.186 82.8202 309.528 82.8202 66.6987 GPRESSURE: 41809500 -142.974 379.512 329.983 388.829 346.059 42.3367 111.18 211.393 97.2112 PRESSAVG: 41809500 15.7911 19.2653 10.3921 19.2653 27.7835 4.43202 10.3921 4.43202 17.0225 GPRESSAVG: 41809500 14.7822 21.0999 9.69717 19.2702 28.6709 6.6064 12.5512 2.41388 16.1557 TIMING: 41809500 CPU: 5802.17, 0.00907888/step Wall: 5802.17, 0.00907888/step, 20.6557 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41809500 1904.4490 10361.4455 6910.7950 84.6283 -67895.4179 -727.5510 0.0000 0.0000 21950.5809 -27411.0703 310.1947 -49361.6512 -27228.2081 310.2149 92.0081 100.0986 309012.6142 20.1990 19.8696 WRITING COORDINATES TO DCD FILE AT STEP 41810000 WRITING COORDINATES TO RESTART FILE AT STEP 41810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41810000 -288.854 111.948 114.516 111.948 -563.173 -164.939 114.516 -164.939 -189.483 GPRESSURE: 41810000 -283.846 25.1135 -38.7886 100.747 -579.248 -272.799 -82.8559 -158.848 -125.698 PRESSAVG: 41810000 32.3802 8.25794 6.05405 8.25794 9.03622 -1.07693 6.05405 -1.07693 6.69838 GPRESSAVG: 41810000 32.5752 8.46639 4.96316 10.2577 8.88755 -2.76184 8.11178 -0.979399 7.47471 TIMING: 41810000 CPU: 5806.71, 0.0090791/step Wall: 5806.71, 0.0090791/step, 20.655 hours remaining, 3683.804688 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: 41810000 1805.4799 10314.8902 6920.6163 81.8474 -67607.3942 -903.0585 0.0000 0.0000 22197.2161 -27190.4028 313.6801 -49387.6189 -27009.6776 310.9768 -347.1702 -329.5973 310124.4769 16.0383 16.3125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41810000 LDB: ============= START OF LOAD BALANCING ============== 5809.57 LDB: ============== END OF LOAD BALANCING =============== 5809.57 LDB: =============== DONE WITH MIGRATION ================ 5809.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5809.93 LDB: Largest compute 2511 load 0.036810 is 12.2% of average load 0.302117 LDB: Average compute 0.011383 is 3.8% of average load 0.302117 LDB: TIME 5809.93 LOAD: AVG 0.302117 MAX 0.32865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5809.94 LOAD: AVG 0.302117 MAX 0.32865 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5809.94 LOAD: AVG 0.302117 MAX 0.319798 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5809.94 LDB: =============== DONE WITH MIGRATION ================ 5809.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41810500 351.123 297.592 -19.5346 297.592 -44.2276 -109.492 -19.5346 -109.492 190.376 GPRESSURE: 41810500 252.789 182.435 99.8664 414.68 62.6071 -12.3046 -10.8743 179.061 243.147 PRESSAVG: 41810500 35.7154 -27.7828 56.7622 -27.7828 -72.4101 41.6115 56.7622 41.6115 -2.69637 GPRESSAVG: 41810500 36.3092 -26.68 56.6132 -30.3541 -72.5966 43.0558 56.5944 41.4499 -2.42344 TIMING: 41810500 CPU: 5811.24, 0.00906254/step Wall: 5811.24, 0.00906254/step, 20.616 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41810500 1835.4751 10324.0138 6885.3859 88.5437 -67931.6518 -665.4904 0.0000 0.0000 22034.1267 -27429.5971 311.3754 -49463.7237 -27266.6691 310.7807 165.7570 186.1810 309468.6391 -13.1304 -12.9036 PRESSURE: 41811000 237.216 315.982 4.5271 315.982 49.6288 -199.483 4.5271 -199.483 -171.872 GPRESSURE: 41811000 282.477 44.4452 -7.41772 213.864 73.0932 -364.077 -38.0702 -188.33 -235.268 PRESSAVG: 41811000 -6.96542 8.42947 41.7837 8.42947 30.3303 -62.3719 41.7837 -62.3719 -11.1679 GPRESSAVG: 41811000 -6.39702 4.29586 42.0117 9.86995 29.5146 -60.234 42.8117 -64.0476 -10.0155 TIMING: 41811000 CPU: 5815.73, 0.0089796/step Wall: 5815.73, 0.0089796/step, 20.4261 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41811000 1855.1978 10410.4068 6878.0957 81.5357 -67997.0232 -509.7617 0.0000 0.0000 22099.5253 -27182.0237 312.2996 -49281.5490 -27003.2944 311.5251 38.3240 40.1008 310152.7180 4.0657 4.3674 PRESSURE: 41811500 436.605 -55.3997 -117.87 -55.3997 -66.2859 60.6555 -117.87 60.6555 189.379 GPRESSURE: 41811500 439.146 25.4916 46.659 -86.6201 14.3748 131.261 -28.6915 -56.3028 136.489 PRESSAVG: 41811500 39.4147 56.2822 0.230299 56.2822 28.2837 -12.8131 0.230299 -12.8131 -4.24643 GPRESSAVG: 41811500 38.3053 59.3113 0.0838696 55.5087 28.8636 -14.2472 -0.550903 -13.1325 -4.246 TIMING: 41811500 CPU: 5820.26, 0.00905096/step Wall: 5820.26, 0.00905096/step, 20.5872 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41811500 1856.6232 10277.1064 6914.5468 92.8930 -67919.7260 -590.8678 0.0000 0.0000 21908.5103 -27460.9140 309.6002 -49369.4243 -27298.1269 310.6862 186.5659 196.6700 311075.1146 21.1507 20.9743 LDB: ============= START OF LOAD BALANCING ============== 5824.03 LDB: ============== END OF LOAD BALANCING =============== 5824.03 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5824.03 LDB: ============= START OF LOAD BALANCING ============== 5824.39 LDB: Largest compute 2782 load 0.036463 is 12.1% of average load 0.301332 LDB: Average compute 0.011318 is 3.8% of average load 0.301332 LDB: TIME 5824.39 LOAD: AVG 0.301332 MAX 0.339655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5824.4 LOAD: AVG 0.301332 MAX 0.339655 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5824.4 LOAD: AVG 0.301332 MAX 0.318874 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5824.4 LDB: =============== DONE WITH MIGRATION ================ 5824.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41812000 156.693 -72.1859 100.198 -72.1859 271.66 95.7282 100.198 95.7282 394.925 GPRESSURE: 41812000 135.179 -122.937 195.571 -62.2653 433.588 174.994 93.9383 -59.0196 326.27 PRESSAVG: 41812000 54.3243 4.70918 27.4919 4.70918 -44.7902 -64.5061 27.4919 -64.5061 7.65481 GPRESSAVG: 41812000 54.3433 4.34682 28.3947 4.68357 -46.0314 -63.0561 26.5827 -66.1628 8.23461 TIMING: 41812000 CPU: 5824.82, 0.0091186/step Wall: 5824.82, 0.0091186/step, 20.7397 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41812000 1881.0719 10314.3148 6914.3712 79.5101 -67617.1114 -752.6335 0.0000 0.0000 21945.8611 -27234.6156 310.1280 -49180.4768 -27057.2133 310.0834 274.4263 298.3455 311640.4140 5.7297 5.5155 PRESSURE: 41812500 -198.594 191.159 96.1656 191.159 -774.636 -290.267 96.1656 -290.267 -957.094 GPRESSURE: 41812500 -433.123 -78.2266 29.0679 145.387 -573.684 -385.146 78.1436 -195.196 -856.85 PRESSAVG: 41812500 -17.8112 9.43064 33.1863 9.43064 -14.6012 -34.9866 33.1863 -34.9866 12.1222 GPRESSAVG: 41812500 -18.3315 5.36518 31.9474 10.7903 -16.1496 -35.1078 33.8867 -32.7959 12.6962 TIMING: 41812500 CPU: 5829.31, 0.0089846/step Wall: 5829.31, 0.00898459/step, 20.4337 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41812500 1858.6075 10355.7898 6912.9352 78.0257 -67711.2742 -857.4482 0.0000 0.0000 21885.6865 -27477.6778 309.2777 -49363.3643 -27301.8385 309.5242 -643.4412 -621.2190 311599.0370 -6.7634 -7.2616 PRESSURE: 41813000 -374.857 -483.796 369.054 -483.796 -180.176 -183.849 369.054 -183.849 584.182 GPRESSURE: 41813000 -332.524 -197.867 242.747 -522.651 -160.553 -166.377 266.64 -133.442 582.527 PRESSAVG: 41813000 -100.852 -1.79372 15.9323 -1.79372 41.7692 -11.7593 15.9323 -11.7593 2.16966 GPRESSAVG: 41813000 -101.782 2.1739 16.6042 -3.67134 41.0304 -12.6375 17.4897 -12.4413 2.87199 TIMING: 41813000 CPU: 5833.8, 0.0089746/step Wall: 5833.8, 0.0089746/step, 20.4097 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41813000 1946.2839 10447.7934 6822.4137 78.5949 -67689.8309 -715.7544 0.0000 0.0000 22084.9056 -27025.5937 312.0930 -49110.4993 -26847.2987 310.2696 9.7162 29.8168 311401.6191 -18.9709 -19.2933 LDB: ============= START OF LOAD BALANCING ============== 5838.46 LDB: ============== END OF LOAD BALANCING =============== 5838.46 LDB: =============== DONE WITH MIGRATION ================ 5838.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5838.83 LDB: Largest compute 2599 load 0.041041 is 13.6% of average load 0.301162 LDB: Average compute 0.011345 is 3.8% of average load 0.301162 LDB: TIME 5838.83 LOAD: AVG 0.301162 MAX 0.326406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5838.83 LOAD: AVG 0.301162 MAX 0.326406 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5838.84 LOAD: AVG 0.301162 MAX 0.318728 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5838.84 LDB: =============== DONE WITH MIGRATION ================ 5838.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 41813500 45.9963 299.042 186.891 299.042 -97.4063 -369.399 186.891 -369.399 134.359 GPRESSURE: 41813500 -48.1236 161.861 215.071 281.689 52.4896 -181.093 156.097 -493.821 118.254 PRESSAVG: 41813500 2.85195 -17.4862 68.0345 -17.4862 22.3942 -31.7572 68.0345 -31.7572 29.4356 GPRESSAVG: 41813500 3.16306 -18.3993 66.9414 -17.0968 22.2787 -31.3062 68.0066 -33.0972 28.6116 TIMING: 41813500 CPU: 5838.34, 0.00907873/step Wall: 5838.34, 0.00907873/step, 20.6453 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41813500 1856.2162 10388.4849 6838.8530 75.9143 -67814.9438 -641.5342 0.0000 0.0000 21967.9792 -27329.0303 310.4406 -49297.0096 -27159.7836 310.8173 27.6497 40.8732 310198.9234 18.2273 18.0178 PRESSURE: 41814000 -682.192 245.753 11.7069 245.753 -49.2301 126.996 11.7069 126.996 306.156 GPRESSURE: 41814000 -710.401 138.785 -2.7874 205.126 -0.922597 90.5442 107.773 114.616 358.035 PRESSAVG: 41814000 -42.9236 21.576 39.3746 21.576 29.7783 -30.1343 39.3746 -30.1343 14.4083 GPRESSAVG: 41814000 -43.5295 22.1946 41.2587 18.7054 30.8864 -27.8907 40.7139 -29.4972 15.1892 TIMING: 41814000 CPU: 5842.88, 0.00908703/step Wall: 5842.88, 0.00908703/step, 20.6629 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41814000 1840.7143 10356.2046 6872.7683 82.2376 -67779.8593 -742.2633 0.0000 0.0000 21869.0440 -27501.1538 309.0425 -49370.1978 -27327.1478 309.8649 -141.7553 -117.7629 309578.3537 0.4210 0.8487 PRESSURE: 41814500 407.808 286.346 178.821 286.346 -242.663 140.726 178.821 140.726 0.631626 GPRESSURE: 41814500 421.175 178.185 25.8203 367.28 -159.127 181.63 -29.2741 82.1237 -60.8781 PRESSAVG: 41814500 50.6593 17.7646 -49.0437 17.7646 -12.7534 71.7115 -49.0437 71.7115 34.4116 GPRESSAVG: 41814500 53.3698 18.4437 -50.3636 18.6318 -13.9654 71.3844 -51.3831 73.087 34.6508 TIMING: 41814500 CPU: 5847.4, 0.00904144/step Wall: 5847.4, 0.00904144/step, 20.558 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41814500 1837.8837 10417.7149 6865.4011 91.8230 -67783.3836 -634.7613 0.0000 0.0000 21986.0148 -27219.3074 310.6955 -49205.3222 -27054.3472 310.8307 55.2589 67.0567 311033.8769 24.1058 24.6851 LDB: ============= START OF LOAD BALANCING ============== 5852.94 LDB: ============== END OF LOAD BALANCING =============== 5852.94 LDB: =============== DONE WITH MIGRATION ================ 5852.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5853.3 LDB: Largest compute 2599 load 0.040871 is 13.5% of average load 0.301938 LDB: Average compute 0.011358 is 3.8% of average load 0.301938 LDB: TIME 5853.31 LOAD: AVG 0.301938 MAX 0.326103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5853.31 LOAD: AVG 0.301938 MAX 0.326103 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5853.31 LOAD: AVG 0.301938 MAX 0.319907 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5853.32 LDB: =============== DONE WITH MIGRATION ================ 5853.32 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41815000 WRITING COORDINATES TO RESTART FILE AT STEP 41815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41815000 64.2514 9.3439 292.727 9.3439 -768.503 684.043 292.727 684.043 -729.498 GPRESSURE: 41815000 43.5754 180.528 346.246 -127.823 -777.419 574.915 431.462 483.693 -674.088 PRESSAVG: 41815000 55.8257 33.2233 16.0833 33.2233 -9.7002 11.8539 16.0833 11.8539 -14.0291 GPRESSAVG: 41815000 55.7707 32.7192 15.9558 32.6459 -8.12244 16.1389 17.1042 9.5003 -15.0717 TIMING: 41815000 CPU: 5851.92, 0.00903834/step Wall: 5851.92, 0.00903833/step, 20.5497 hours remaining, 3683.804688 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: 41815000 1904.6172 10365.3875 6911.0650 72.5666 -67591.7925 -767.6153 0.0000 0.0000 21741.4405 -27364.3310 307.2393 -49105.7714 -27204.0634 310.0084 -477.9163 -469.3105 311949.6671 10.6988 10.8588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41815000 PRESSURE: 41815500 -321.972 21.8008 8.951 21.8008 189.051 -78.2668 8.951 -78.2668 218.821 GPRESSURE: 41815500 -261.252 118.078 101.208 30.3129 209.102 -60.4477 -84.9689 90.9578 175.339 PRESSAVG: 41815500 9.47981 5.18673 -8.71677 5.18673 -30.3499 -79.6165 -8.71677 -79.6165 -32.5821 GPRESSAVG: 41815500 9.76783 5.84708 -8.67783 4.14905 -29.9719 -79.3959 -8.09688 -79.2053 -32.8901 TIMING: 41815500 CPU: 5856.4, 0.0089652/step Wall: 5856.4, 0.00896521/step, 20.3821 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41815500 1851.0367 10485.6363 6909.1952 78.6882 -67352.1388 -865.7355 0.0000 0.0000 21920.0256 -26973.2924 309.7629 -48893.3179 -26804.7196 310.4577 28.6334 41.0628 311429.4114 -17.8174 -17.6980 PRESSURE: 41816000 276.539 537.086 -35.2103 537.086 82.1046 256.893 -35.2103 256.893 94.8998 GPRESSURE: 41816000 330.699 339.826 61.7287 388.733 -29.4624 595.359 -128.921 214.767 256.629 PRESSAVG: 41816000 6.55796 4.03645 29.983 4.03645 -2.51634 35.6795 29.983 35.6795 16.2966 GPRESSAVG: 41816000 5.79674 4.49527 31.191 1.43421 -3.44563 33.3601 29.6774 36.1524 18.2328 TIMING: 41816000 CPU: 5860.89, 0.00896312/step Wall: 5860.89, 0.00896312/step, 20.3762 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41816000 1889.9014 10540.3674 6875.5672 85.9564 -67667.1698 -664.5715 0.0000 0.0000 22042.7818 -26897.1670 311.4977 -48939.9488 -26712.1030 311.8129 151.1812 185.9552 311136.9787 6.7794 6.8613 PRESSURE: 41816500 -301.426 -222.08 70.3195 -222.08 -164.056 188.449 70.3195 188.449 -109.549 GPRESSURE: 41816500 -236.763 -44.9279 -22.7435 -364.497 -40.6548 50.2546 -22.9287 168.105 -224.127 PRESSAVG: 41816500 19.975 88.9304 4.75606 88.9304 6.08983 -20.3884 4.75606 -20.3884 -33.8131 GPRESSAVG: 41816500 19.7138 88.8144 3.30313 90.4428 5.37907 -20.9023 5.864 -19.4099 -33.5723 TIMING: 41816500 CPU: 5865.34, 0.00891606/step Wall: 5865.34, 0.00891606/step, 20.2679 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41816500 1889.9302 10331.3080 6883.1992 80.7086 -68109.5628 -459.0421 0.0000 0.0000 22120.0044 -27263.4544 312.5890 -49383.4588 -27090.2870 311.2122 -191.6769 -167.1814 312339.6572 -2.5828 -2.8265 LDB: ============= START OF LOAD BALANCING ============== 5867.29 LDB: ============== END OF LOAD BALANCING =============== 5867.29 LDB: =============== DONE WITH MIGRATION ================ 5867.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5867.65 LDB: Largest compute 2599 load 0.038369 is 12.7% of average load 0.301102 LDB: Average compute 0.011327 is 3.8% of average load 0.301102 LDB: TIME 5867.65 LOAD: AVG 0.301102 MAX 0.323903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5867.66 LOAD: AVG 0.301102 MAX 0.323903 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5867.66 LOAD: AVG 0.301102 MAX 0.318581 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5867.66 LDB: =============== DONE WITH MIGRATION ================ 5867.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 41817000 -189.86 148.141 -103.622 148.141 -227.478 321.905 -103.622 321.905 494.062 GPRESSURE: 41817000 -319.168 6.54298 -175.74 -87.9241 -114.634 290.317 -18.7009 196.266 461.206 PRESSAVG: 41817000 -6.91963 2.21941 26.6703 2.21941 27.0482 -36.92 26.6703 -36.92 40.449 GPRESSAVG: 41817000 -6.98647 1.22594 29.0303 1.05703 28.1509 -39.1406 25.1244 -38.3459 41.202 TIMING: 41817000 CPU: 5869.87, 0.00905746/step Wall: 5869.87, 0.00905746/step, 20.5881 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41817000 1885.3263 10376.0073 6892.9770 74.8383 -67895.5983 -532.7198 0.0000 0.0000 22033.2641 -27165.9051 311.3632 -49199.1692 -27001.3085 310.3600 25.5747 9.1349 311312.8858 20.1925 20.7888 PRESSURE: 41817500 -0.566058 -43.3851 151.207 -43.3851 213.267 -343.692 151.207 -343.692 76.8186 GPRESSURE: 41817500 -6.84603 -52.9013 117.563 21.5167 163.324 -397.122 160.341 -118.168 177.549 PRESSAVG: 41817500 20.2493 -6.31904 59.7514 -6.31904 -45.1841 -46.2622 59.7514 -46.2622 33.1757 GPRESSAVG: 41817500 20.504 -5.96576 57.8181 -5.85675 -45.2399 -46.3239 62.9623 -44.6137 33.3308 TIMING: 41817500 CPU: 5874.37, 0.00899852/step Wall: 5874.37, 0.00899852/step, 20.4529 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41817500 1856.8979 10289.8436 6900.3480 76.1007 -67806.8805 -549.1046 0.0000 0.0000 21939.4575 -27293.3375 310.0376 -49232.7949 -27122.9911 310.7571 96.5064 111.3425 311127.0130 2.7470 2.8650 PRESSURE: 41818000 -535.882 140.796 -120.209 140.796 -213.43 -53.1467 -120.209 -53.1467 -278.853 GPRESSURE: 41818000 -471.672 6.89289 -161.208 69.9464 -220.621 -43.5085 -249.969 141.064 -280.13 PRESSAVG: 41818000 18.1582 87.9225 7.7481 87.9225 -62.8306 44.9333 7.7481 44.9333 33.4086 GPRESSAVG: 41818000 17.719 86.907 7.08684 87.1822 -63.7497 46.0383 6.73565 44.5823 35.1099 TIMING: 41818000 CPU: 5878.88, 0.00902262/step Wall: 5878.88, 0.00902263/step, 20.5064 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41818000 1908.3896 10389.7447 6906.7134 80.5716 -67644.4178 -660.7634 0.0000 0.0000 21818.9948 -27200.7671 308.3352 -49019.7619 -27037.9248 310.2802 -342.7217 -324.1408 313228.1251 -3.7546 -3.6403 LDB: ============= START OF LOAD BALANCING ============== 5881.73 LDB: ============== END OF LOAD BALANCING =============== 5881.73 LDB: =============== DONE WITH MIGRATION ================ 5881.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5882.09 LDB: Largest compute 2599 load 0.041142 is 13.7% of average load 0.301037 LDB: Average compute 0.011300 is 3.8% of average load 0.301037 LDB: TIME 5882.1 LOAD: AVG 0.301037 MAX 0.335973 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5882.1 LOAD: AVG 0.301037 MAX 0.335973 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5882.1 LOAD: AVG 0.301037 MAX 0.318153 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5882.1 LDB: =============== DONE WITH MIGRATION ================ 5882.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41818500 -6.84867 -25.9943 189.625 -25.9943 241.559 -100.857 189.625 -100.857 65.091 GPRESSURE: 41818500 -34.9013 -80.2863 167.079 -141.417 426.959 -157.758 39.8925 -69.1374 27.4528 PRESSAVG: 41818500 -7.40298 16.8426 -12.8844 16.8426 -24.212 -2.66169 -12.8844 -2.66169 24.7068 GPRESSAVG: 41818500 -7.69467 16.4559 -13.1801 19.6091 -25.5742 -1.6515 -14.3233 -2.03026 23.8912 TIMING: 41818500 CPU: 5883.38, 0.00898586/step Wall: 5883.38, 0.00898586/step, 20.4216 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41818500 1809.1190 10434.7067 6926.2474 81.0733 -67773.0945 -677.6575 0.0000 0.0000 21883.3997 -27316.2060 309.2454 -49199.6056 -27143.3562 309.1512 99.9339 139.8367 311013.0866 -2.3027 -3.1259 PRESSURE: 41819000 206.993 -376.77 -7.72034 -376.77 300.309 -214.175 -7.72034 -214.175 422.505 GPRESSURE: 41819000 152.82 -328.462 -11.4906 -337.346 340.168 -173.262 -149.616 -215.621 470.259 PRESSAVG: 41819000 0.91787 -20.9947 -24.0812 -20.9947 -28.9203 -64.6735 -24.0812 -64.6735 -9.32823 GPRESSAVG: 41819000 2.02074 -19.7195 -24.547 -21.3561 -29.7712 -65.5917 -19.8404 -61.9521 -9.19591 TIMING: 41819000 CPU: 5887.86, 0.00897727/step Wall: 5887.86, 0.00897727/step, 20.4008 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41819000 1862.4250 10375.6631 6925.4887 86.0771 -67832.5320 -493.4647 0.0000 0.0000 22085.0762 -26991.2667 312.0954 -49076.3428 -26813.7057 310.9820 309.9357 321.0825 311969.2085 -12.4436 -12.3155 PRESSURE: 41819500 -7.52657 -31.0548 -410.186 -31.0548 199.182 -74.6113 -410.186 -74.6113 52.462 GPRESSURE: 41819500 38.0134 30.9397 -405.359 95.8551 83.5682 7.58884 -334.944 96.8989 163.393 PRESSAVG: 41819500 -24.1812 -9.37449 -18.4377 -9.37449 -17.4915 -29.6038 -18.4377 -29.6038 -33.331 GPRESSAVG: 41819500 -24.0646 -8.5023 -17.6288 -9.16501 -16.8154 -30.6655 -18.5281 -32.0973 -33.0974 TIMING: 41819500 CPU: 5892.34, 0.00894784/step Wall: 5892.34, 0.00894784/step, 20.3327 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41819500 1882.6048 10373.3743 6917.2269 87.9588 -67520.5167 -699.0904 0.0000 0.0000 21856.9025 -27101.5397 308.8709 -48958.4422 -26920.4417 311.5088 81.3724 94.9914 311880.4542 -25.0012 -24.6591 LDB: ============= START OF LOAD BALANCING ============== 5896.08 LDB: ============== END OF LOAD BALANCING =============== 5896.08 LDB: =============== DONE WITH MIGRATION ================ 5896.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5896.45 LDB: Largest compute 2599 load 0.038385 is 12.7% of average load 0.302281 LDB: Average compute 0.011327 is 3.7% of average load 0.302281 LDB: TIME 5896.45 LOAD: AVG 0.302281 MAX 0.331179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5896.45 LOAD: AVG 0.302281 MAX 0.331179 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5896.45 LOAD: AVG 0.302281 MAX 0.320366 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5896.46 LDB: =============== DONE WITH MIGRATION ================ 5896.46 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41820000 WRITING COORDINATES TO RESTART FILE AT STEP 41820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41820000 43.9456 16.3133 61.1302 16.3133 76.4887 -11.6711 61.1302 -11.6711 -545.748 GPRESSURE: 41820000 103.021 190.229 -0.640325 43.2561 69.8061 108.05 -78.2576 -210.67 -509.992 PRESSAVG: 41820000 39.1644 58.7522 21.5661 58.7522 3.42189 -2.46931 21.5661 -2.46931 -16.0757 GPRESSAVG: 41820000 39.4748 58.5676 20.1217 56.5677 2.40355 -4.42327 21.55 -3.69692 -16.418 TIMING: 41820000 CPU: 5896.86, 0.00904132/step Wall: 5896.86, 0.00904131/step, 20.5439 hours remaining, 3683.804688 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: 41820000 1905.2885 10493.5234 6850.0275 77.5492 -67686.7069 -688.3759 0.0000 0.0000 21980.8126 -27067.8816 310.6220 -49048.6942 -26890.7118 310.3893 -141.7712 -112.3881 309959.6427 8.8369 8.4868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41820000 PRESSURE: 41820500 777.736 371.135 -458.688 371.135 724.467 290.483 -458.688 290.483 266.241 GPRESSURE: 41820500 858.926 414.588 -171.166 16.7723 703.797 247.05 -410.097 161.674 238.212 PRESSAVG: 41820500 -4.20851 25.6307 -52.0382 25.6307 -57.3937 -2.3908 -52.0382 -2.3908 5.14887 GPRESSAVG: 41820500 -2.43219 28.3093 -50.3703 25.3269 -58.6464 -2.16497 -51.8095 -2.55038 3.84217 TIMING: 41820500 CPU: 5901.32, 0.00892808/step Wall: 5901.32, 0.00892808/step, 20.2853 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41820500 1895.1210 10371.6477 6898.5203 83.6006 -67789.7728 -588.8534 0.0000 0.0000 22022.4402 -27107.2963 311.2102 -49129.7365 -26931.4948 311.3099 589.4814 600.3114 310770.0315 -18.8178 -19.0788 PRESSURE: 41821000 -200.94 3.73386 -145.508 3.73386 168.398 -308.855 -145.508 -308.855 -141.611 GPRESSURE: 41821000 -109.056 -129.13 -192.737 -67.0186 159.709 -333.393 -258.978 -201.955 -193.066 PRESSAVG: 41821000 37.2348 2.12021 -5.87085 2.12021 5.64851 -67.4589 -5.87085 -67.4589 9.78082 GPRESSAVG: 41821000 39.1086 3.35818 -6.91377 0.715391 5.63744 -69.4944 -5.38801 -62.955 11.6956 TIMING: 41821000 CPU: 5905.78, 0.00891034/step Wall: 5905.78, 0.00891034/step, 20.2438 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41821000 1837.0382 10235.7235 6940.8659 81.4738 -67509.7762 -879.9346 0.0000 0.0000 21945.1167 -27349.4928 310.1175 -49294.6095 -27177.9084 309.4521 -58.0509 -47.4711 312509.5577 17.5547 18.8139 LDB: ============= START OF LOAD BALANCING ============== 5910.43 LDB: ============== END OF LOAD BALANCING =============== 5910.43 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5910.43 LDB: ============= START OF LOAD BALANCING ============== 5910.79 LDB: Largest compute 2599 load 0.042711 is 14.1% of average load 0.302199 LDB: Average compute 0.011342 is 3.8% of average load 0.302199 LDB: TIME 5910.79 LOAD: AVG 0.302199 MAX 0.331304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5910.8 LOAD: AVG 0.302199 MAX 0.331304 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5910.8 LOAD: AVG 0.302199 MAX 0.319916 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5910.8 LDB: =============== DONE WITH MIGRATION ================ 5910.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 41821500 -26.1426 -218.904 -137.498 -218.904 -289.076 305.71 -137.498 305.71 -313.431 GPRESSURE: 41821500 1.16605 -215.016 -14.5133 -371.562 -188.197 240.86 -399.019 260.285 -443.588 PRESSAVG: 41821500 -7.29104 -46.9051 14.382 -46.9051 -4.84563 -91.2889 14.382 -91.2889 0.745241 GPRESSAVG: 41821500 -5.17998 -49.7482 14.8206 -45.2792 -3.52615 -88.1884 13.1036 -93.6166 -1.5315 TIMING: 41821500 CPU: 5910.31, 0.00906163/step Wall: 5910.31, 0.00906162/step, 20.5862 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41821500 1874.6930 10387.0502 6937.3185 80.8716 -68118.9964 -448.7711 0.0000 0.0000 21856.1754 -27431.6588 308.8607 -49287.8342 -27255.9415 309.5097 -209.5500 -210.2062 309357.0976 -3.7971 -3.4125 PRESSURE: 41822000 25.4529 160.576 14.2436 160.576 -391.581 197.024 14.2436 197.024 -200.962 GPRESSURE: 41822000 0.518919 232.306 -136.717 210.829 -260.279 203.444 207.815 254.181 -274.533 PRESSAVG: 41822000 13.8642 6.30545 -6.67834 6.30545 -51.3487 35.0272 -6.67834 35.0272 6.14018 GPRESSAVG: 41822000 12.4571 8.12329 -9.69812 7.75604 -50.7543 36.2621 -5.05321 34.0276 6.09083 TIMING: 41822000 CPU: 5914.85, 0.00907362/step Wall: 5914.85, 0.00907362/step, 20.6122 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41822000 1834.8908 10464.6350 6930.3125 99.6084 -67552.3864 -803.0035 0.0000 0.0000 21898.9435 -27126.9998 309.4650 -49025.9433 -26966.3733 309.9626 -189.0299 -178.0976 310915.8273 -10.4481 -10.7355 PRESSURE: 41822500 -38.9982 97.6231 -137.071 97.6231 -27.2725 -224.066 -137.071 -224.066 136.465 GPRESSURE: 41822500 -12.9133 37.5921 -45.1914 -26.3721 -0.63825 -339.143 -67.5137 -238.166 94.2634 PRESSAVG: 41822500 -37.2231 -21.1425 -100.439 -21.1425 31.7732 -56.1997 -100.439 -56.1997 -4.86445 GPRESSAVG: 41822500 -38.8311 -18.4076 -101.296 -20.9073 32.5818 -57.5561 -101.063 -56.2553 -4.64097 TIMING: 41822500 CPU: 5919.39, 0.00909466/step Wall: 5919.39, 0.00909466/step, 20.6588 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41822500 1852.3880 10433.1785 6868.9171 84.4765 -67878.6278 -549.3564 0.0000 0.0000 21964.4214 -27224.6028 310.3903 -49189.0241 -27051.2742 310.6105 23.3982 26.9040 310991.8032 -3.4381 -3.6301 LDB: ============= START OF LOAD BALANCING ============== 5924.98 LDB: ============== END OF LOAD BALANCING =============== 5924.98 LDB: =============== DONE WITH MIGRATION ================ 5924.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5925.34 LDB: Largest compute 2599 load 0.038698 is 12.9% of average load 0.300805 LDB: Average compute 0.011319 is 3.8% of average load 0.300805 LDB: TIME 5925.35 LOAD: AVG 0.300805 MAX 0.319972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5925.35 LOAD: AVG 0.300805 MAX 0.319972 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5925.35 LOAD: AVG 0.300805 MAX 0.31857 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5925.35 LDB: =============== DONE WITH MIGRATION ================ 5925.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 41823000 150.455 -135.378 61.6159 -135.378 55.8924 284.754 61.6159 284.754 -301.335 GPRESSURE: 41823000 167.932 -63.4253 -54.9096 -58.8696 -69.8988 319.226 30.2921 235.939 -159.893 PRESSAVG: 41823000 20.8489 -96.5711 28.5824 -96.5711 34.8293 39.9494 28.5824 39.9494 8.94957 GPRESSAVG: 41823000 22.4466 -97.622 28.1907 -96.1231 34.4258 41.2353 28.5774 39.0663 9.12989 TIMING: 41823000 CPU: 5923.95, 0.00912207/step Wall: 5923.95, 0.00912207/step, 20.7198 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41823000 1847.8973 10413.2120 6850.1017 87.3277 -67511.6596 -779.2085 0.0000 0.0000 21973.5626 -27118.7669 310.5195 -49092.3294 -26945.6652 310.6987 -31.6625 -20.6198 311584.3095 21.5426 22.0008 PRESSURE: 41823500 -55.1876 -255.2 56.4222 -255.2 416.473 44.9807 56.4222 44.9807 278.794 GPRESSURE: 41823500 87.7573 -5.49877 48.3276 -133.325 435.916 -43.9012 31.347 121.739 242.073 PRESSAVG: 41823500 -62.6709 56.3205 12.7888 56.3205 -35.8655 -34.0923 12.7888 -34.0923 11.0912 GPRESSAVG: 41823500 -63.3328 57.6247 9.86908 56.3212 -34.6664 -33.237 13.3514 -32.1657 11.7284 TIMING: 41823500 CPU: 5928.52, 0.00912987/step Wall: 5928.52, 0.00912987/step, 20.7362 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41823500 1876.9912 10380.6355 6960.8650 86.6117 -67860.7477 -484.2082 0.0000 0.0000 22007.6739 -27032.1787 311.0016 -49039.8526 -26849.7347 311.2769 213.3597 255.2488 311416.0286 -29.1484 -28.7569 PRESSURE: 41824000 -279.35 105.381 83.5757 105.381 -510.53 -197.23 83.5757 -197.23 -836.901 GPRESSURE: 41824000 -286.571 138.171 152.771 -87.3327 -594.723 -34.4798 -31.4739 -314.42 -649.181 PRESSAVG: 41824000 47.0185 -19.1098 38.3985 -19.1098 -22.8811 42.947 38.3985 42.947 15.0957 GPRESSAVG: 41824000 46.9017 -20.0109 40.1508 -20.5952 -24.5239 45.2479 34.9091 43.1612 15.5323 TIMING: 41824000 CPU: 5933.08, 0.00912425/step Wall: 5933.08, 0.00912425/step, 20.7222 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41824000 1907.4645 10494.6954 6866.1425 83.3195 -67520.2093 -950.6145 0.0000 0.0000 21973.7496 -27145.4524 310.5222 -49119.2019 -26969.4228 310.6327 -542.2603 -510.1584 311247.2539 13.0777 12.6367 PRESSURE: 41824500 -748.854 191.512 -151.526 191.512 -8.16876 -133.434 -151.526 -133.434 -471.164 GPRESSURE: 41824500 -489.035 75.3273 -87.2687 218.438 -138.126 44.4516 -319.913 -115.326 -512.763 PRESSAVG: 41824500 54.2774 39.2033 32.5512 39.2033 -13.1442 22.202 32.5512 22.202 0.0333517 GPRESSAVG: 41824500 58.1335 40.5387 32.1292 39.4555 -14.7864 20.9013 34.2772 24.3891 0.293234 TIMING: 41824500 CPU: 5937.7, 0.00922863/step Wall: 5937.7, 0.00922863/step, 20.958 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41824500 1889.9482 10462.0787 6849.4063 83.4433 -67657.5195 -690.8972 0.0000 0.0000 21645.9975 -27417.5427 305.8905 -49063.5402 -27249.7682 310.3587 -409.3955 -379.9747 311764.0535 13.7222 14.5468 LDB: ============= START OF LOAD BALANCING ============== 5939.65 LDB: ============== END OF LOAD BALANCING =============== 5939.65 LDB: =============== DONE WITH MIGRATION ================ 5939.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5940.03 LDB: Largest compute 130 load 0.038982 is 12.8% of average load 0.303733 LDB: Average compute 0.011338 is 3.7% of average load 0.303733 LDB: TIME 5940.03 LOAD: AVG 0.303733 MAX 0.337281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5940.03 LOAD: AVG 0.303733 MAX 0.337281 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5940.04 LOAD: AVG 0.303733 MAX 0.321375 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5940.04 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5940.04 WRITING COORDINATES TO DCD FILE AT STEP 41825000 WRITING COORDINATES TO RESTART FILE AT STEP 41825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41825000 319.693 -27.6273 91.9443 -27.6273 -50.1108 278.547 91.9443 278.547 187.05 GPRESSURE: 41825000 343.146 91.8831 106.357 106.162 69.2464 200.322 124.663 342.706 99.4242 PRESSAVG: 41825000 -12.7022 4.0829 38.4647 4.0829 35.147 44.2182 38.4647 44.2182 -17.8741 GPRESSAVG: 41825000 -13.1034 8.42354 37.1894 3.60511 34.9087 42.5902 37.7732 44.87 -16.4221 TIMING: 41825000 CPU: 5942.34, 0.00929695/step Wall: 5942.34, 0.00929695/step, 21.1118 hours remaining, 3683.804688 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: 41825000 1881.4467 10303.9518 6933.2092 82.3325 -67822.0215 -531.8440 0.0000 0.0000 22019.2142 -27133.7111 311.1646 -49152.9252 -26965.3561 308.9668 152.2110 170.6057 310849.8286 1.5236 1.7944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41825000 PRESSURE: 41825500 470.034 64.7576 -199.287 64.7576 452.453 120.927 -199.287 120.927 -313.639 GPRESSURE: 41825500 434.135 165.417 -175.56 141.685 434.605 -141.11 -110.877 313.469 -236.046 PRESSAVG: 41825500 32.7635 -9.11127 -19.038 -9.11127 29.5277 12.0949 -19.038 12.0949 -36.5204 GPRESSAVG: 41825500 31.2699 -12.0963 -20.6311 -11.1305 28.5562 11.8827 -18.6399 9.87362 -36.1061 TIMING: 41825500 CPU: 5946.86, 0.00903286/step Wall: 5946.86, 0.00903286/step, 20.5109 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41825500 1880.1346 10361.5818 6845.6123 87.0819 -67699.1315 -762.6947 0.0000 0.0000 22175.6389 -27111.7767 313.3752 -49287.4155 -26931.7943 310.4285 202.9495 210.8978 310458.7158 8.5903 7.9067 PRESSURE: 41826000 48.0349 266.684 129.342 266.684 -416.244 -87.6062 129.342 -87.6062 -536.724 GPRESSURE: 41826000 138.741 214.989 89.218 35.3446 -428.313 -206.326 52.2767 -105.874 -540.456 PRESSAVG: 41826000 1.07712 27.5048 29.0656 27.5048 23.7127 -7.97483 29.0656 -7.97483 0.0569187 GPRESSAVG: 41826000 -0.0257822 26.073 30.2659 28.532 22.9449 -11.0148 29.2246 -6.9464 -0.997602 TIMING: 41826000 CPU: 5951.4, 0.00907102/step Wall: 5951.4, 0.00907102/step, 20.5962 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41826000 1913.1625 10366.6658 6918.8923 78.4575 -67678.1673 -792.6719 0.0000 0.0000 21952.1562 -27241.5049 310.2170 -49193.6611 -27073.7379 310.1138 -301.6446 -276.6759 310583.8248 8.2822 7.3072 LDB: ============= START OF LOAD BALANCING ============== 5954.25 LDB: ============== END OF LOAD BALANCING =============== 5954.25 LDB: =============== DONE WITH MIGRATION ================ 5954.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5954.61 LDB: Largest compute 2529 load 0.037765 is 12.5% of average load 0.301625 LDB: Average compute 0.011351 is 3.8% of average load 0.301625 LDB: TIME 5954.61 LOAD: AVG 0.301625 MAX 0.32528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5954.61 LOAD: AVG 0.301625 MAX 0.32528 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5954.62 LOAD: AVG 0.301625 MAX 0.31962 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5954.62 LDB: =============== DONE WITH MIGRATION ================ 5954.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 41826500 -194.607 169.2 334.1 169.2 571 122.817 334.1 122.817 -519.17 GPRESSURE: 41826500 -27.8036 86.3 132.699 -88.4741 406.619 138.352 412.599 60.7486 -500.248 PRESSAVG: 41826500 17.2492 -14.8631 45.6627 -14.8631 -8.75882 8.93583 45.6627 8.93583 -29.4378 GPRESSAVG: 41826500 15.448 -15.1024 44.2103 -16.1091 -9.56746 8.82971 44.7643 7.99314 -29.5827 TIMING: 41826500 CPU: 5955.93, 0.00907731/step Wall: 5955.93, 0.00907731/step, 20.6093 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41826500 1924.8179 10434.9979 6899.0378 92.1914 -67802.6288 -635.0790 0.0000 0.0000 21975.2983 -27111.3646 310.5440 -49086.6628 -26935.1351 310.2923 -47.5923 -40.4775 309992.2011 -6.9825 -7.9007 PRESSURE: 41827000 81.6466 -133.644 38.0647 -133.644 289.991 -117.192 38.0647 -117.192 320.317 GPRESSURE: 41827000 121.113 -221.338 7.09235 -147.524 323.088 65.8716 -51.2089 -12.5275 340.335 PRESSAVG: 41827000 -16.542 10.8967 -12.2887 10.8967 -26.0333 -34.7746 -12.2887 -34.7746 -1.28667 GPRESSAVG: 41827000 -15.8541 12.433 -13.8973 11.6177 -26.0716 -34.7333 -9.92668 -36.1958 -1.82373 TIMING: 41827000 CPU: 5960.45, 0.00902379/step Wall: 5960.45, 0.00902379/step, 20.4865 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41827000 1859.3132 10384.3645 6883.5026 93.9298 -67668.1754 -624.1694 0.0000 0.0000 22011.0221 -27060.2126 311.0489 -49071.2348 -26882.1946 311.1797 230.6516 261.5117 311758.7699 -14.6206 -14.5831 PRESSURE: 41827500 -84.4877 57.514 65.9244 57.514 -250.931 -223.778 65.9244 -223.778 -53.1385 GPRESSURE: 41827500 -356.061 84.976 35.8767 134.7 -78.2861 -358.133 36.053 -363.798 101.153 PRESSAVG: 41827500 -2.28371 19.9519 -2.52667 19.9519 -29.992 -39.4027 -2.52667 -39.4027 -17.5482 GPRESSAVG: 41827500 0.091408 21.8229 -1.42178 17.2339 -31.2808 -40.7978 -2.05228 -38.0967 -17.1399 TIMING: 41827500 CPU: 5964.98, 0.0090593/step Wall: 5964.98, 0.0090593/step, 20.5659 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41827500 1843.3265 10118.9703 6921.8987 74.1445 -67725.3768 -669.3129 0.0000 0.0000 22014.6575 -27421.6922 311.1002 -49436.3497 -27240.0586 310.2634 -129.5190 -111.0646 310887.8507 -16.6080 -16.1098 LDB: ============= START OF LOAD BALANCING ============== 5968.73 LDB: ============== END OF LOAD BALANCING =============== 5968.73 LDB: =============== DONE WITH MIGRATION ================ 5968.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5969.08 LDB: Largest compute 130 load 0.039207 is 13.0% of average load 0.301226 LDB: Average compute 0.011348 is 3.8% of average load 0.301226 LDB: TIME 5969.09 LOAD: AVG 0.301226 MAX 0.321957 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5969.09 LOAD: AVG 0.301226 MAX 0.321957 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5969.09 LOAD: AVG 0.301226 MAX 0.319038 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5969.09 LDB: =============== DONE WITH MIGRATION ================ 5969.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 41828000 33.2709 81.8831 -346.479 81.8831 416.72 8.665 -346.479 8.665 742.712 GPRESSURE: 41828000 96.9837 119.61 -183.71 95.1456 416.467 179.606 -162.015 29.3128 727.502 PRESSAVG: 41828000 25.4283 9.75393 -13.4342 9.75393 -1.99205 -43.3332 -13.4342 -43.3332 -24.9525 GPRESSAVG: 41828000 24.9103 10.9972 -14.0948 9.72598 -1.44952 -41.6762 -13.627 -42.4597 -25.1783 TIMING: 41828000 CPU: 5969.49, 0.0090246/step Wall: 5969.49, 0.0090246/step, 20.4858 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41828000 1871.2578 10315.3042 6873.4833 110.9292 -67516.1475 -715.2436 0.0000 0.0000 21975.8186 -27084.5980 310.5514 -49060.4166 -26913.6988 310.3850 397.5676 413.6508 310800.3723 -0.5054 -0.5725 PRESSURE: 41828500 -169.99 226.361 96.5766 226.361 674.763 -248.121 96.5766 -248.121 -551.504 GPRESSURE: 41828500 -259.152 214.087 244.361 239.856 643.649 -185.287 -99.7749 -115.29 -411.3 PRESSAVG: 41828500 -44.4718 -59.7803 -13.8216 -59.7803 11.7885 -63.7434 -13.8216 -63.7434 30.8332 GPRESSAVG: 41828500 -45.8407 -62.3753 -12.9628 -61.3964 12.7624 -64.9135 -16.1402 -64.3628 30.8907 TIMING: 41828500 CPU: 5974, 0.00902326/step Wall: 5974, 0.00902326/step, 20.4816 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41828500 1860.1462 10346.2962 6877.3561 80.5853 -67992.4160 -679.7570 0.0000 0.0000 22167.9380 -27339.8512 313.2663 -49507.7892 -27159.9791 310.3202 -15.5769 -8.9347 310205.1425 -0.6167 -0.7292 PRESSURE: 41829000 -330.083 282.691 135.011 282.691 2.0278 -359.275 135.011 -359.275 -660.133 GPRESSURE: 41829000 -343.836 348.266 99.2777 309.192 -34.3531 -261.405 214.276 -448.303 -556.031 PRESSAVG: 41829000 -8.76053 -20.6127 35.5051 -20.6127 39.7522 31.5228 35.5051 31.5228 3.38941 GPRESSAVG: 41829000 -9.98059 -19.6639 32.4824 -21.9741 39.6598 31.143 37.3677 32.7337 3.49991 TIMING: 41829000 CPU: 5978.48, 0.00895138/step Wall: 5978.48, 0.00895138/step, 20.3171 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41829000 1900.3803 10432.6318 6928.5822 105.0825 -67825.9358 -687.5675 0.0000 0.0000 21880.8088 -27266.0177 309.2088 -49146.8264 -27093.9372 310.3997 -329.3962 -311.4067 311367.4723 11.4603 11.0597 LDB: ============= START OF LOAD BALANCING ============== 5983.11 LDB: ============== END OF LOAD BALANCING =============== 5983.11 LDB: =============== DONE WITH MIGRATION ================ 5983.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5983.47 LDB: Largest compute 96 load 0.037995 is 12.6% of average load 0.301281 LDB: Average compute 0.011349 is 3.8% of average load 0.301281 LDB: TIME 5983.48 LOAD: AVG 0.301281 MAX 0.326248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5983.48 LOAD: AVG 0.301281 MAX 0.326248 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5983.48 LOAD: AVG 0.301281 MAX 0.319245 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5983.48 LDB: =============== DONE WITH MIGRATION ================ 5983.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41829500 -426.95 -291.802 -166.85 -291.802 156.684 -342.721 -166.85 -342.721 313.967 GPRESSURE: 41829500 -279.512 -230.13 -248.985 -435.249 75.3854 -463.909 -63.3805 -301.254 349.882 PRESSAVG: 41829500 -39.2503 -61.4243 43.3113 -61.4243 49.628 24.6733 43.3113 24.6733 18.818 GPRESSAVG: 41829500 -38.1233 -62.387 43.9533 -59.8816 50.7247 22.4124 42.7663 24.533 18.5472 TIMING: 41829500 CPU: 5982.98, 0.00900348/step Wall: 5982.98, 0.00900348/step, 20.4341 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41829500 1831.7150 10342.4855 6916.8023 95.3446 -67848.3286 -592.3921 0.0000 0.0000 21908.8599 -27345.5133 309.6052 -49254.3732 -27173.3986 310.1035 14.5670 48.5850 310425.5922 9.7319 10.3829 WRITING COORDINATES TO DCD FILE AT STEP 41830000 WRITING COORDINATES TO RESTART FILE AT STEP 41830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41830000 472.786 -33.6705 26.1036 -33.6705 306.346 166.914 26.1036 166.914 665.112 GPRESSURE: 41830000 553.58 -168.61 284.187 -118.772 466.274 -104.908 -42.2695 102.521 521.179 PRESSAVG: 41830000 -69.3223 -36.2655 46.5891 -36.2655 21.4048 -71.0482 46.5891 -71.0482 -3.17555 GPRESSAVG: 41830000 -67.7005 -36.9312 47.8174 -37.8308 20.6682 -72.888 45.2264 -68.1704 -2.8821 TIMING: 41830000 CPU: 5987.51, 0.00906903/step Wall: 5987.51, 0.00906903/step, 20.5817 hours remaining, 3683.804688 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: 41830000 1889.7175 10368.1732 6937.0921 74.0843 -67848.2972 -586.6582 0.0000 0.0000 21775.4669 -27390.4212 307.7201 -49165.8882 -27221.3198 308.8709 481.4150 513.6778 310257.8644 -17.0310 -16.6381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41830000 PRESSURE: 41830500 516.692 23.2495 94.0547 23.2495 318.593 374.669 94.0547 374.669 295.446 GPRESSURE: 41830500 380.209 72.9537 115.587 -65.944 473.987 315.076 92.5063 229.053 292.576 PRESSAVG: 41830500 51.9933 7.9105 -22.1254 7.9105 5.78443 37.0738 -22.1254 37.0738 -25.1636 GPRESSAVG: 41830500 52.0649 7.4515 -22.3767 6.00869 5.88111 35.9279 -22.5636 34.9082 -22.3098 TIMING: 41830500 CPU: 5992.01, 0.00900061/step Wall: 5992.01, 0.0090006/step, 20.4251 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41830500 1888.3965 10438.3443 6863.5806 83.0971 -68143.1153 -516.2849 0.0000 0.0000 22094.8165 -27291.1651 312.2330 -49385.9816 -27107.4439 310.8088 376.9107 382.2575 309915.7254 10.8714 11.8787 LDB: ============= START OF LOAD BALANCING ============== 5997.59 LDB: ============== END OF LOAD BALANCING =============== 5997.59 LDB: =============== DONE WITH MIGRATION ================ 5997.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 5997.96 LDB: Largest compute 96 load 0.037636 is 12.4% of average load 0.302665 LDB: Average compute 0.011376 is 3.8% of average load 0.302665 LDB: TIME 5997.96 LOAD: AVG 0.302665 MAX 0.327479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 5997.96 LOAD: AVG 0.302665 MAX 0.327479 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 5997.97 LOAD: AVG 0.302665 MAX 0.32055 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 5997.97 LDB: =============== DONE WITH MIGRATION ================ 5997.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 41831000 -269.059 -4.25609 315.42 -4.25609 200.473 450.089 315.42 450.089 611.508 GPRESSURE: 41831000 -276.037 9.56042 395.077 51.2494 362.054 212.478 308.226 374.125 563.961 PRESSAVG: 41831000 -3.8938 -15.8524 -37.4417 -15.8524 12.1346 -10.1775 -37.4417 -10.1775 -25.8711 GPRESSAVG: 41831000 -5.16133 -15.2122 -37.8375 -11.4698 13.4209 -10.0893 -36.1885 -12.5812 -25.1902 TIMING: 41831000 CPU: 5996.57, 0.00910767/step Wall: 5996.57, 0.00910767/step, 20.6668 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41831000 1790.3026 10348.0992 6900.2683 78.5425 -67808.8029 -661.0623 0.0000 0.0000 21778.3380 -27574.3145 307.7607 -49352.6525 -27406.5335 308.6478 180.9740 216.6594 310363.0988 -5.8768 -5.6435 PRESSURE: 41831500 -356.959 -70.2974 227.528 -70.2974 629.504 227.071 227.528 227.071 116.028 GPRESSURE: 41831500 -322.14 181.211 228.533 -73.4248 776.325 266.112 159.937 74.9169 10.404 PRESSAVG: 41831500 -21.1612 22.7166 38.84 22.7166 43.8996 -6.03059 38.84 -6.03059 4.77526 GPRESSAVG: 41831500 -19.7514 25.5234 37.5458 25.1657 44.5284 -6.64782 41.54 -5.24522 4.98742 TIMING: 41831500 CPU: 6001.13, 0.0091233/step Wall: 6001.13, 0.0091233/step, 20.701 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41831500 1831.1084 10399.2496 6883.3842 85.2656 -68004.2118 -584.3077 0.0000 0.0000 21809.2779 -27580.2338 308.1979 -49389.5117 -27410.5636 309.1494 129.5241 154.8630 309302.6144 9.1712 9.9215 PRESSURE: 41832000 -181.87 241.041 -144.88 241.041 -326.608 166.018 -144.88 166.018 58.902 GPRESSURE: 41832000 -76.849 140.148 -194.235 47.2051 -262.607 162.368 36.0941 306.804 19.8226 PRESSAVG: 41832000 -66.8884 95.2239 -26.1633 95.2239 37.35 -60.292 -26.1633 -60.292 1.21449 GPRESSAVG: 41832000 -65.3602 93.4627 -25.5262 95.9276 36.4998 -62.7415 -27.8087 -61.2629 1.9721 TIMING: 41832000 CPU: 6005.63, 0.00899983/step Wall: 6005.63, 0.00899983/step, 20.4196 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41832000 1885.2847 10302.7893 6915.1602 66.1620 -68059.8731 -564.7576 0.0000 0.0000 21834.0612 -27621.1734 308.5481 -49455.2345 -27446.3149 308.6356 -149.8586 -106.5445 310307.5441 -9.4413 -8.9628 PRESSURE: 41832500 212.586 -146.922 19.9304 -146.922 -146.005 -413.316 19.9304 -413.316 -219.216 GPRESSURE: 41832500 198.928 -181.903 -12.6751 -144.384 54.1407 -424.546 -68.1514 -386.534 -386.709 PRESSAVG: 41832500 -64.1823 39.8267 -50.2738 39.8267 26.2272 -42.1989 -50.2738 -42.1989 -15.8515 GPRESSAVG: 41832500 -65.4641 39.901 -51.0852 41.0179 28.2959 -42.3579 -48.3191 -42.4017 -15.5332 TIMING: 41832500 CPU: 6010.11, 0.00897382/step Wall: 6010.11, 0.00897382/step, 20.3594 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41832500 1878.9345 10284.5188 6938.6065 77.2173 -67850.5417 -613.4110 0.0000 0.0000 21948.7975 -27335.8780 310.1695 -49284.6755 -27166.0922 308.3562 -50.8784 -44.5466 310270.2574 -17.9355 -17.5671 LDB: ============= START OF LOAD BALANCING ============== 6012.06 LDB: ============== END OF LOAD BALANCING =============== 6012.06 LDB: =============== DONE WITH MIGRATION ================ 6012.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6012.43 LDB: Largest compute 2510 load 0.039662 is 13.1% of average load 0.302802 LDB: Average compute 0.011370 is 3.8% of average load 0.302802 LDB: TIME 6012.43 LOAD: AVG 0.302802 MAX 0.337846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 6012.43 LOAD: AVG 0.302802 MAX 0.337846 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 6012.43 LOAD: AVG 0.302802 MAX 0.32063 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 6012.43 LDB: =============== DONE WITH MIGRATION ================ 6012.44 Info: useSync: 1 useProxySync: 0 PRESSURE: 41833000 -97.2753 323.78 207.102 323.78 -123.068 263.469 207.102 263.469 219.893 GPRESSURE: 41833000 -6.49436 204.657 71.7399 274.284 -187.774 253.533 214.629 339.35 209.29 PRESSAVG: 41833000 58.8235 74.7462 18.9673 74.7462 -62.0351 -84.7082 18.9673 -84.7082 -1.38297 GPRESSAVG: 41833000 60.0814 72.0493 19.4973 75.0241 -61.5345 -82.6969 17.5566 -84.9734 -1.6454 TIMING: 41833000 CPU: 6014.62, 0.00901237/step Wall: 6014.62, 0.00901237/step, 20.4456 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41833000 1882.5594 10263.2680 6912.6120 73.3256 -67890.3548 -503.4119 0.0000 0.0000 21915.6917 -27346.3100 309.7017 -49262.0017 -27177.2804 309.9207 -0.1498 5.0073 310535.4784 -1.5315 -1.0328 PRESSURE: 41833500 -312.754 85.4823 145.568 85.4823 -357.713 -130.015 145.568 -130.015 -204.092 GPRESSURE: 41833500 -295.147 90.1515 111.081 121.284 -263.792 104.939 25.2683 -153.958 -278.678 PRESSAVG: 41833500 6.86477 35.4512 -34.0217 35.4512 8.13328 25.6832 -34.0217 25.6832 9.06829 GPRESSAVG: 41833500 7.41095 35.6594 -32.4085 35.8477 6.80929 25.7906 -33.9219 28.0659 10.7382 TIMING: 41833500 CPU: 6019.15, 0.00904822/step Wall: 6019.15, 0.00904822/step, 20.5256 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41833500 1902.8512 10341.6021 6933.7567 89.0922 -67688.3939 -740.6010 0.0000 0.0000 22088.0920 -27073.6007 312.1380 -49161.6927 -26898.5348 310.3035 -291.5196 -279.2055 309437.4150 8.0221 8.3195 PRESSURE: 41834000 -469.46 -273.339 105.81 -273.339 161.524 225.454 105.81 225.454 -192.352 GPRESSURE: 41834000 -266.776 -266.009 64.3634 -347.125 11.3855 269.881 132.326 246.428 -202.627 PRESSAVG: 41834000 0.55192 -21.9763 -65.9034 -21.9763 27.0022 -22.0011 -65.9034 -22.0011 -9.34801 GPRESSAVG: 41834000 3.05237 -18.6011 -67.7312 -24.446 28.211 -19.5569 -62.1588 -22.8694 -9.08357 TIMING: 41834000 CPU: 6023.68, 0.00907057/step Wall: 6023.68, 0.00907057/step, 20.5751 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41834000 1859.0035 10380.1778 6896.2730 76.0690 -67577.8827 -811.4543 0.0000 0.0000 22006.0982 -27171.7155 310.9793 -49177.8138 -27000.2710 310.4527 -166.7629 -152.6723 311140.3677 6.0687 7.3933 LDB: ============= START OF LOAD BALANCING ============== 6026.52 LDB: ============== END OF LOAD BALANCING =============== 6026.52 LDB: =============== DONE WITH MIGRATION ================ 6026.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6026.89 LDB: Largest compute 2521 load 0.038017 is 12.6% of average load 0.302575 LDB: Average compute 0.011351 is 3.8% of average load 0.302575 LDB: TIME 6026.89 LOAD: AVG 0.302575 MAX 0.340987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 6026.89 LOAD: AVG 0.302575 MAX 0.340987 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 6026.89 LOAD: AVG 0.302575 MAX 0.320348 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 6026.9 LDB: =============== DONE WITH MIGRATION ================ 6026.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 41834500 -244.461 271.024 -154.74 271.024 -509.822 -43.7794 -154.74 -43.7794 -83.1996 GPRESSURE: 41834500 -194.837 232.519 -142.84 353.808 -574.709 -149.335 -299.188 -211.677 -71.4228 PRESSAVG: 41834500 -71.2139 -23.5739 14.5832 -23.5739 3.82117 -22.1318 14.5832 -22.1318 -17.5528 GPRESSAVG: 41834500 -69.2561 -24.9159 16.2368 -24.6661 2.58176 -24.813 13.1337 -19.717 -15.48 TIMING: 41834500 CPU: 6028.2, 0.00903466/step Wall: 6028.2, 0.00903466/step, 20.4924 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41834500 1864.6472 10457.0914 6871.2187 94.6136 -67710.8686 -650.0940 0.0000 0.0000 21972.9412 -27100.4505 310.5107 -49073.3917 -26934.3628 310.5336 -279.1610 -280.3227 311585.1634 -28.3151 -27.3848 WRITING COORDINATES TO DCD FILE AT STEP 41835000 WRITING COORDINATES TO RESTART FILE AT STEP 41835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41835000 -414.913 132.637 -81.0729 132.637 85.1393 60.9043 -81.0729 60.9043 -31.3647 GPRESSURE: 41835000 -332.813 156.758 -178.351 -10.4183 -97.7742 86.6712 -67.497 29.2084 108.041 PRESSAVG: 41835000 -7.19973 5.50135 13.3325 5.50135 -5.3773 -13.8354 13.3325 -13.8354 17.5425 GPRESSAVG: 41835000 -7.55779 3.85297 13.2076 6.42529 -7.62109 -13.9143 12.4258 -15.7272 18.0333 TIMING: 41835000 CPU: 6032.72, 0.00903797/step Wall: 6032.72, 0.00903797/step, 20.4986 hours remaining, 3683.804688 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: 41835000 1889.9303 10266.7202 6874.4991 67.8151 -67723.8051 -598.4005 0.0000 0.0000 22088.4873 -27134.7536 312.1436 -49223.2409 -26968.1481 310.6464 -120.3796 -107.5153 310612.6222 1.6552 0.9515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41835000 WRITING VELOCITIES TO RESTART FILE AT STEP 41835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41835500 -650.671 -82.7718 213.737 -82.7718 -1195.41 289.226 213.737 289.226 116.943 GPRESSURE: 41835500 -545.52 -146.925 -127.092 178.268 -1080.46 275.012 154.207 228.326 -100.081 PRESSAVG: 41835500 2.94302 55.9724 -69.4999 55.9724 45.6237 33.4495 -69.4999 33.4495 17.4507 GPRESSAVG: 41835500 5.67472 58.1774 -70.1787 56.8751 46.5161 33.1982 -67.5206 34.4049 17.3457 TIMING: 41835500 CPU: 6037.23, 0.00902226/step Wall: 6037.23, 0.00902226/step, 20.4617 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41835500 1910.3893 10338.5183 6889.2755 81.1361 -67556.7634 -720.0502 0.0000 0.0000 21893.9361 -27163.5583 309.3943 -49057.4944 -26991.4998 310.0365 -576.3791 -575.3525 311011.3434 22.0058 23.1788 LDB: ============= START OF LOAD BALANCING ============== 6040.97 LDB: ============== END OF LOAD BALANCING =============== 6040.97 LDB: =============== DONE WITH MIGRATION ================ 6040.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6041.33 LDB: Largest compute 98 load 0.037938 is 12.6% of average load 0.301670 LDB: Average compute 0.011345 is 3.8% of average load 0.301670 LDB: TIME 6041.34 LOAD: AVG 0.30167 MAX 0.322839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 6041.34 LOAD: AVG 0.30167 MAX 0.322839 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 6041.34 LOAD: AVG 0.30167 MAX 0.319235 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 6041.34 LDB: =============== DONE WITH MIGRATION ================ 6041.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41836000 68.1241 -56.0939 -220.258 -56.0939 -290.659 -153.722 -220.258 -153.722 -594.404 GPRESSURE: 41836000 103.178 -124.039 -214.184 -77.8432 -152.459 -232.034 -186.219 -16.3733 -704.337 PRESSAVG: 41836000 -40.43 -42.9429 -38.8381 -42.9429 -20.5082 48.845 -38.8381 48.845 -5.07625 GPRESSAVG: 41836000 -42.1979 -44.0354 -40.5036 -41.3085 -18.8848 47.7979 -38.6072 48.3153 -5.36427 TIMING: 41836000 CPU: 6041.74, 0.00901958/step Wall: 6041.74, 0.00901959/step, 20.4544 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41836000 1820.0768 10275.2455 6922.8846 74.8213 -67676.9039 -496.7701 0.0000 0.0000 21708.9250 -27371.7208 306.7798 -49080.6459 -27202.2296 309.8021 -272.3130 -251.2060 311542.4770 -22.0048 -22.1490 PRESSURE: 41836500 91.5369 255.478 -172.607 255.478 -713.503 -67.197 -172.607 -67.197 -177.81 GPRESSURE: 41836500 81.9694 312.703 -71.8815 254.879 -665.838 -177.833 -280.472 23.812 -195.431 PRESSAVG: 41836500 24.9172 -16.2616 -15.0469 -16.2616 -17.9255 -53.2844 -15.0469 -53.2844 -8.23133 GPRESSAVG: 41836500 23.4686 -17.2222 -14.2151 -15.8703 -16.3464 -52.2242 -10.9734 -52.9703 -8.37027 TIMING: 41836500 CPU: 6046.21, 0.00895161/step Wall: 6046.21, 0.00895161/step, 20.299 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41836500 1843.8624 10420.6699 6913.6140 86.1987 -67686.0667 -671.4396 0.0000 0.0000 21960.8155 -27132.3459 310.3394 -49093.1614 -26958.8863 309.7999 -266.5920 -259.7665 311254.1427 -0.4132 -0.4160 PRESSURE: 41837000 225.081 10.131 -559.392 10.131 73.9646 91.7015 -559.392 91.7015 -3.14029 GPRESSURE: 41837000 341.669 55.039 -514.571 -59.2882 120.266 186.352 -205.31 97.9367 -101.194 PRESSAVG: 41837000 47.8916 -29.4671 -21.7464 -29.4671 0.7094 -25.9317 -21.7464 -25.9317 13.6925 GPRESSAVG: 41837000 46.541 -28.9768 -19.8665 -29.4363 1.73949 -24.3347 -23.0962 -25.9048 12.8028 TIMING: 41837000 CPU: 6050.73, 0.00904269/step Wall: 6050.73, 0.00904269/step, 20.5043 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41837000 1869.6009 10195.0878 6833.8702 79.3010 -67557.2876 -636.2637 0.0000 0.0000 22075.0528 -27140.6386 311.9537 -49215.6915 -26962.9271 310.8417 98.6350 120.2468 310415.6769 20.7645 20.3611 LDB: ============= START OF LOAD BALANCING ============== 6055.39 LDB: ============== END OF LOAD BALANCING =============== 6055.39 LDB: =============== DONE WITH MIGRATION ================ 6055.39 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6055.75 LDB: Largest compute 90 load 0.039477 is 13.1% of average load 0.301877 LDB: Average compute 0.011340 is 3.8% of average load 0.301877 LDB: TIME 6055.75 LOAD: AVG 0.301877 MAX 0.327078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 6055.76 LOAD: AVG 0.301877 MAX 0.327078 PROXIES: TOTAL 1112 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 6055.76 LOAD: AVG 0.301877 MAX 0.319829 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 6055.76 LDB: =============== DONE WITH MIGRATION ================ 6055.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41837500 -7.64055 244.506 100.744 244.506 405.498 -79.6024 100.744 -79.6024 -319.295 GPRESSURE: 41837500 91.7492 158.402 418.728 123.011 241.406 68.1692 366.034 -71.4479 -259.692 PRESSAVG: 41837500 -47.8519 0.15621 32.9731 0.15621 -35.4453 25.6082 32.9731 25.6082 -34.2762 GPRESSAVG: 41837500 -47.5593 -1.15791 32.4929 2.02319 -35.3272 23.2958 33.0285 26.4488 -34.2142 TIMING: 41837500 CPU: 6055.25, 0.00902383/step Wall: 6055.25, 0.00902383/step, 20.4603 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41837500 1850.1719 10242.6205 6921.9388 100.1208 -67660.1990 -651.9049 0.0000 0.0000 22080.8263 -27116.4256 312.0353 -49197.2518 -26941.5310 311.7399 26.1877 24.4876 312064.8917 -39.1911 -39.0336 PRESSURE: 41838000 -765.914 10.3679 -24.2821 10.3679 231.519 -132.408 -24.2821 -132.408 -52.8819 GPRESSURE: 41838000 -545.626 -96.7181 -103.8 -26.5561 149.558 6.34682 151.677 -77.5777 -99.1219 PRESSAVG: 41838000 -14.7918 11.2266 -42.7235 11.2266 -27.1692 -108.084 -42.7235 -108.084 -3.1436 GPRESSAVG: 41838000 -15.4077 12.3469 -43.4724 14.7017 -26.1577 -107.313 -42.5699 -110.097 -4.10296 TIMING: 41838000 CPU: 6059.74, 0.00899353/step Wall: 6059.74, 0.00899353/step, 20.3903 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41838000 1879.6222 10398.6327 6864.8228 82.9125 -67898.9592 -516.7247 0.0000 0.0000 22017.2400 -27172.4537 311.1367 -49189.6937 -26996.8273 310.1932 -195.7590 -165.0633 311827.1810 -15.0349 -15.2228 PRESSURE: 41838500 -78.6333 240.165 -374.296 240.165 851.943 -9.31699 -374.296 -9.31699 509.504 GPRESSURE: 41838500 155.882 408.594 -263.283 68.1469 717.341 35.1373 -458.271 183.526 458.175 PRESSAVG: 41838500 -56.0496 -3.69121 41.5007 -3.69121 47.537 30.8188 41.5007 30.8188 -8.50272 GPRESSAVG: 41838500 -55.736 -3.37674 40.1456 -6.79253 46.8843 31.9331 40.9073 31.9164 -6.65087 TIMING: 41838500 CPU: 6064.27, 0.0090569/step Wall: 6064.27, 0.0090569/step, 20.5328 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41838500 1877.7049 10263.0741 6891.7433 76.9544 -67843.4338 -436.4717 0.0000 0.0000 22071.3801 -27099.0488 311.9018 -49170.4289 -26925.3602 310.7542 427.6047 443.7991 311162.4342 -5.6718 -5.1675 LDB: ============= START OF LOAD BALANCING ============== 6069.82 LDB: ============== END OF LOAD BALANCING =============== 6069.82 LDB: =============== DONE WITH MIGRATION ================ 6069.82 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6070.18 LDB: Largest compute 2511 load 0.038203 is 12.6% of average load 0.302381 LDB: Average compute 0.011325 is 3.7% of average load 0.302381 LDB: TIME 6070.18 LOAD: AVG 0.302381 MAX 0.326047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3683.8 MB LDB: TIME 6070.19 LOAD: AVG 0.302381 MAX 0.326047 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: TIME 6070.19 LOAD: AVG 0.302381 MAX 0.32012 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3683.8 MB LDB: ============== END OF LOAD BALANCING =============== 6070.19 LDB: =============== DONE WITH MIGRATION ================ 6070.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 41839000 -492.681 -517.362 28.3238 -517.362 547.176 248.986 28.3238 248.986 24.7365 GPRESSURE: 41839000 -276.835 -395.329 128.995 -635.702 548.852 341.924 85.2818 205.977 -129.298 PRESSAVG: 41839000 -94.765 19.5175 -5.58825 19.5175 72.1685 19.2998 -5.58825 19.2998 5.25354 GPRESSAVG: 41839000 -96.4749 19.1523 -5.43439 18.8902 77.2446 18.2521 -3.81639 19.778 5.40826 TIMING: 41839000 CPU: 6068.79, 0.00902659/step Wall: 6068.79, 0.00902659/step, 20.4628 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41839000 1868.0967 10315.5382 6929.9375 75.8142 -67632.2879 -598.1962 0.0000 0.0000 22039.7229 -27001.3746 311.4545 -49041.0975 -26820.0252 310.5617 26.4103 47.5730 311832.7015 -5.7810 -4.6074 PRESSURE: 41839500 -382.544 -50.6808 230.374 -50.6808 298.698 -73.6761 230.374 -73.6761 143.691 GPRESSURE: 41839500 -250.425 137.246 248.071 48.2404 274.801 -55.0969 136.869 -250.621 24.9283 PRESSAVG: 41839500 -18.4313 20.4567 40.5678 20.4567 12.1145 15.8551 40.5678 15.8551 -16.0576 GPRESSAVG: 41839500 -19.8259 20.8054 40.4877 22.0718 11.7784 17.4896 38.6075 14.5458 -14.6284 TIMING: 41839500 CPU: 6073.25, 0.00892844/step Wall: 6073.25, 0.00892844/step, 20.239 hours remaining, 3683.804688 MB of memory in use. ENERGY: 41839500 1926.0096 10408.6007 6885.2683 85.7589 -67347.6367 -855.8805 0.0000 0.0000 21945.6306 -26952.2491 310.1248 -48897.8797 -26781.3213 312.3239 19.9481 16.4349 311655.9526 -7.4581 -7.5586 WRITING COORDINATES TO DCD FILE AT STEP 41840000 WRITING COORDINATES TO RESTART FILE AT STEP 41840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41840000 125.334 43.4432 -155.053 43.4432 -369.734 217.189 -155.053 217.189 657.088 GPRESSURE: 41840000 327.135 75.6091 -139.953 -156.889 -467.161 86.6829 200.075 389.632 560.337 PRESSAVG: 41840000 2.20267 68.3004 -0.842302 68.3004 35.2066 -5.46964 -0.842302 -5.46964 6.13062 GPRESSAVG: 41840000 2.22937 67.1552 -2.94577 68.385 34.642 -5.74907 0.531622 -5.06295 5.35411 TIMING: 41840000 CPU: 6077.76, 0.00901941/step Wall: 6077.76, 0.00901941/step, 20.444 hours remaining, 3689.804688 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: 41840000 1863.7463 10347.4208 6838.4556 79.1022 -68002.9115 -558.4362 0.0000 0.0000 22221.7038 -27210.9191 314.0261 -49432.6229 -27037.7514 311.5526 137.5628 140.1035 309011.9582 14.5133 14.0752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41840000 PRESSURE: 41840500 -307.821 11.0796 -574.548 11.0796 382.026 -62.6732 -574.548 -62.6732 -131.428 GPRESSURE: 41840500 -182.931 124.522 -643.037 118.68 359.191 -161.039 -458.964 51.52 -210.64 PRESSAVG: 41840500 10.9778 45.3558 11.7202 45.3558 25.6538 19.0556 11.7202 19.0556 -9.94177 GPRESSAVG: 41840500 11.4898 45.4908 9.50548 46.5183 26.3376 19.4172 9.94289 18.2 -11.0252 TIMING: 41840500 CPU: 6082.25, 0.00898264/step Wall: 6082.25, 0.00898264/step, 20.3594 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41840500 1845.0018 10353.7352 6913.7540 79.6866 -67935.0996 -434.7141 0.0000 0.0000 21786.1424 -27391.4937 307.8710 -49177.6361 -27220.2216 310.7131 -19.0744 -11.4601 310724.9421 8.8966 8.9341 LDB: ============= START OF LOAD BALANCING ============== 6084.2 LDB: ============== END OF LOAD BALANCING =============== 6084.2 LDB: =============== DONE WITH MIGRATION ================ 6084.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6084.57 LDB: Largest compute 2511 load 0.037747 is 12.4% of average load 0.303749 LDB: Average compute 0.011357 is 3.7% of average load 0.303749 LDB: TIME 6084.57 LOAD: AVG 0.303749 MAX 0.333061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6084.57 LOAD: AVG 0.303749 MAX 0.333061 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6084.57 LOAD: AVG 0.303749 MAX 0.321795 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6084.58 LDB: =============== DONE WITH MIGRATION ================ 6084.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41841000 294.368 5.28813 420.536 5.28813 -202.408 -355.284 420.536 -355.284 185.863 GPRESSURE: 41841000 155.1 96.9827 436.243 -79.8591 -87.5821 -339.867 515.482 -263.84 204.944 PRESSAVG: 41841000 -12.2229 77.199 50.3626 77.199 -59.7379 13.3758 50.3626 13.3758 -16.0118 GPRESSAVG: 41841000 -8.53105 77.0861 52.018 76.5975 -61.025 15.1007 50.8707 13.8273 -15.9731 TIMING: 41841000 CPU: 6086.77, 0.00903041/step Wall: 6086.77, 0.00903041/step, 20.4664 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41841000 1822.4415 10424.3301 6906.3423 92.7595 -67710.0403 -715.5270 0.0000 0.0000 21884.0978 -27295.5962 309.2552 -49179.6940 -27114.0590 310.0079 92.6077 90.8206 310059.2649 -29.3242 -28.5097 PRESSURE: 41841500 -49.1888 34.1978 216.478 34.1978 -157.029 292.498 216.478 292.498 -291.83 GPRESSURE: 41841500 0.0490621 6.1993 153.626 40.897 -99.5518 265.338 2.21102 240.545 -263.924 PRESSAVG: 41841500 -29.1599 71.5569 34.7709 71.5569 12.6233 26.0168 34.7709 26.0168 27.5186 GPRESSAVG: 41841500 -30.523 73.4235 34.8685 69.6462 15.0007 25.4588 33.3683 25.2944 29.1734 TIMING: 41841500 CPU: 6091.27, 0.00901642/step Wall: 6091.27, 0.00901642/step, 20.4335 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41841500 1852.4023 10460.3368 6831.2581 80.9899 -67954.3771 -636.6330 0.0000 0.0000 22004.1457 -27361.8774 310.9517 -49366.0231 -27185.8293 310.8167 -166.0157 -121.1422 310556.8258 3.6607 4.5504 PRESSURE: 41842000 -565.298 28.0054 -74.9215 28.0054 508.94 -94.3047 -74.9215 -94.3047 13.108 GPRESSURE: 41842000 -542.694 -113.922 64.84 156.242 575.436 44.5071 -91.478 -165.171 -139.15 PRESSAVG: 41842000 43.8663 113.609 26.2392 113.609 20.0539 31.4232 26.2392 31.4232 -6.13249 GPRESSAVG: 41842000 46.416 111.851 26.4917 113.278 19.4917 32.5755 27.7757 31.0998 -8.30286 TIMING: 41842000 CPU: 6095.77, 0.00899888/step Wall: 6095.77, 0.00899888/step, 20.3925 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41842000 1929.7323 10398.5526 6852.2406 87.3177 -67775.1901 -792.8835 0.0000 0.0000 21903.7396 -27396.4907 309.5328 -49300.2302 -27228.3296 310.0595 -14.4168 -35.4695 310236.2402 19.2625 19.2016 LDB: ============= START OF LOAD BALANCING ============== 6098.62 LDB: ============== END OF LOAD BALANCING =============== 6098.62 LDB: =============== DONE WITH MIGRATION ================ 6098.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6098.99 LDB: Largest compute 2506 load 0.039607 is 13.1% of average load 0.303267 LDB: Average compute 0.011373 is 3.8% of average load 0.303267 LDB: TIME 6098.99 LOAD: AVG 0.303267 MAX 0.327704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6099 LOAD: AVG 0.303267 MAX 0.327704 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6099 LOAD: AVG 0.303267 MAX 0.321456 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6099 LDB: =============== DONE WITH MIGRATION ================ 6099 Info: useSync: 1 useProxySync: 0 PRESSURE: 41842500 528.862 116.341 -472.098 116.341 -440.041 -181.963 -472.098 -181.963 48.8528 GPRESSURE: 41842500 452.332 152.703 -583.606 85.0687 -330.941 -145.753 -581.321 -64.538 100.888 PRESSAVG: 41842500 29.4685 40.907 34.0183 40.907 4.67408 11.7314 34.0183 11.7314 23.4357 GPRESSAVG: 41842500 28.0911 41.2289 36.6558 43.0129 3.54467 11.627 34.3168 11.8157 24.7478 TIMING: 41842500 CPU: 6100.29, 0.00903243/step Wall: 6100.29, 0.00903243/step, 20.4672 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41842500 1816.2911 10447.1002 6856.9812 83.8461 -67719.9340 -590.0851 0.0000 0.0000 21908.9988 -27196.8016 309.6071 -49105.8004 -27027.9896 310.4862 45.8912 74.0931 310456.7877 19.1927 18.7945 PRESSURE: 41843000 -462.158 73.1587 156.446 73.1587 -107.406 -495.788 156.446 -495.788 -118.281 GPRESSURE: 41843000 -235.78 48.3502 206.319 21.9956 -203.95 -566.913 213.264 -416.443 -189.39 PRESSAVG: 41843000 44.624 49.1822 70.5863 49.1822 -25.0447 -17.1858 70.5863 -17.1858 15.5794 GPRESSAVG: 41843000 44.5305 48.7922 71.1275 48.1082 -26.7119 -16.2279 71.4095 -17.0702 15.3303 TIMING: 41843000 CPU: 6104.77, 0.00896592/step Wall: 6104.77, 0.00896592/step, 20.3153 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41843000 1879.8668 10402.3358 6947.3353 90.2123 -67741.5820 -735.8346 0.0000 0.0000 21880.6187 -27277.0477 309.2061 -49157.6664 -27115.9986 310.4725 -229.2815 -209.7068 309809.6234 11.7196 11.0496 PRESSURE: 41843500 285.49 409.59 -83.9967 409.59 -420.355 36.9428 -83.9967 36.9428 -67.8288 GPRESSURE: 41843500 341.061 498.612 -124.254 507.697 -336.897 150.923 73.8032 24.3662 -132.464 PRESSAVG: 41843500 -48.836 50.3867 76.3959 50.3867 80.5246 -39.8711 76.3959 -39.8711 1.52367 GPRESSAVG: 41843500 -48.8813 49.5167 77.8791 52.7238 79.5509 -42.0791 76.7637 -42.0671 0.460861 TIMING: 41843500 CPU: 6109.26, 0.00896971/step Wall: 6109.26, 0.0089697/step, 20.3226 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41843500 1873.1191 10248.6110 6916.4643 87.4941 -67670.1900 -662.6566 0.0000 0.0000 22018.9591 -27188.1990 311.1610 -49207.1581 -27013.3540 310.7302 -67.5648 -42.7670 311146.4356 11.0708 10.3768 LDB: ============= START OF LOAD BALANCING ============== 6112.99 LDB: ============== END OF LOAD BALANCING =============== 6112.99 LDB: =============== DONE WITH MIGRATION ================ 6113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6113.36 LDB: Largest compute 2505 load 0.038837 is 12.9% of average load 0.301675 LDB: Average compute 0.011322 is 3.8% of average load 0.301675 LDB: TIME 6113.37 LOAD: AVG 0.301675 MAX 0.324954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6113.37 LOAD: AVG 0.301675 MAX 0.324954 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6113.37 LOAD: AVG 0.301675 MAX 0.318107 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6113.37 LDB: =============== DONE WITH MIGRATION ================ 6113.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 41844000 142.729 -77.4229 -390.077 -77.4229 373.64 349.056 -390.077 349.056 -299.819 GPRESSURE: 41844000 312.027 -32.4493 -356.45 77.0075 309.659 303.019 -379.081 299.661 -287.889 PRESSAVG: 41844000 -29.6461 33.1882 25.7422 33.1882 -22.0173 -101.298 25.7422 -101.298 4.08655 GPRESSAVG: 41844000 -29.794 36.0167 24.17 32.9908 -21.2247 -100.256 24.9821 -101.302 2.23044 TIMING: 41844000 CPU: 6113.77, 0.00901577/step Wall: 6113.77, 0.00901577/step, 20.4257 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41844000 1901.4797 10457.0695 6863.3968 83.8642 -67690.2130 -628.2993 0.0000 0.0000 21899.1445 -27113.5576 309.4679 -49012.7021 -26941.2982 311.1257 72.1832 111.2654 311840.5066 -15.8590 -16.2627 PRESSURE: 41844500 223.25 479.355 124.202 479.355 -31.9215 342.604 124.202 342.604 248.099 GPRESSURE: 41844500 186.793 311.776 29.4225 209.362 177.467 265.353 48.2011 310.741 223.195 PRESSAVG: 41844500 -19.029 64.2244 37.2886 64.2244 14.0039 -16.6639 37.2886 -16.6639 -9.55211 GPRESSAVG: 41844500 -19.8356 64.8397 34.3602 61.7508 12.0828 -15.4872 38.0722 -18.205 -9.09786 TIMING: 41844500 CPU: 6118.22, 0.00891892/step Wall: 6118.22, 0.00891893/step, 20.2051 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41844500 1825.9689 10377.9008 6891.6752 88.1829 -68050.4997 -427.7524 0.0000 0.0000 22011.7572 -27282.7670 311.0593 -49294.5242 -27113.7107 310.1721 146.4757 195.8183 311087.5101 -4.8591 -5.6169 WRITING COORDINATES TO DCD FILE AT STEP 41845000 WRITING COORDINATES TO RESTART FILE AT STEP 41845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41845000 318.41 113.304 -44.2484 113.304 -174.962 6.72295 -44.2484 6.72295 219.468 GPRESSURE: 41845000 228.357 342.181 -89.5841 -195.046 -29.8024 -94.5658 -24.3125 -198.53 252.823 PRESSAVG: 41845000 -5.39344 32.1504 -56.7809 32.1504 -52.1227 10.9744 -56.7809 10.9744 4.12394 GPRESSAVG: 41845000 -5.08505 34.2049 -55.8365 34.0859 -51.3816 10.8098 -60.2775 10.8184 3.84566 TIMING: 41845000 CPU: 6122.75, 0.00904537/step Wall: 6122.75, 0.00904537/step, 20.4903 hours remaining, 3689.804688 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: 41845000 1872.2178 10330.2740 6900.2371 93.0254 -67640.1336 -619.1885 0.0000 0.0000 21984.4737 -27079.0941 310.6737 -49063.5679 -26902.4686 311.4048 120.9719 150.4594 309181.2522 -17.7974 -17.5403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41845000 LDB: ============= START OF LOAD BALANCING ============== 6127.42 LDB: ============== END OF LOAD BALANCING =============== 6127.42 LDB: =============== DONE WITH MIGRATION ================ 6127.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6127.78 LDB: Largest compute 2506 load 0.039326 is 13.0% of average load 0.302885 LDB: Average compute 0.011358 is 3.8% of average load 0.302885 LDB: TIME 6127.79 LOAD: AVG 0.302885 MAX 0.330252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6127.79 LOAD: AVG 0.302885 MAX 0.330252 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6127.79 LOAD: AVG 0.302885 MAX 0.32095 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6127.79 LDB: =============== DONE WITH MIGRATION ================ 6127.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 41845500 -24.9676 132.166 -16.6077 132.166 -295.816 234.844 -16.6077 234.844 -284.054 GPRESSURE: 41845500 -116.514 137.745 -129.985 158.926 -194.692 311.517 31.0018 466.913 -293.43 PRESSAVG: 41845500 -4.86185 -4.55652 -15.1216 -4.55652 2.01126 7.18267 -15.1216 7.18267 2.0562 GPRESSAVG: 41845500 -6.07363 -7.59559 -15.5375 -5.18151 2.61501 8.17155 -14.0514 8.88336 0.645875 TIMING: 41845500 CPU: 6127.29, 0.00909222/step Wall: 6127.29, 0.00909222/step, 20.5952 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41845500 1865.0770 10549.4331 6861.5192 83.7770 -67567.8051 -741.9409 0.0000 0.0000 21991.6359 -26958.3038 310.7749 -48949.9397 -26788.1377 311.9014 -201.6126 -201.5454 310564.5182 -0.2648 -0.9376 PRESSURE: 41846000 328.204 -188.885 -177.703 -188.885 -121.292 -67.2969 -177.703 -67.2969 -474.558 GPRESSURE: 41846000 282.766 -295.086 -13.3647 -55.9824 -63.6438 71.5795 -148.567 -64.2632 -465.299 PRESSAVG: 41846000 7.64346 57.3012 -15.1637 57.3012 -5.19866 -1.00181 -15.1637 -1.00181 31.5594 GPRESSAVG: 41846000 7.91404 58.1737 -17.0716 60.041 -5.40438 -0.148217 -17.5734 -3.15097 31.025 TIMING: 41846000 CPU: 6131.79, 0.00900215/step Wall: 6131.79, 0.00900215/step, 20.3899 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41846000 1877.8124 10350.6043 6895.5616 86.5521 -67542.1313 -807.0609 0.0000 0.0000 21934.4446 -27204.2172 309.9667 -49138.6618 -27038.7803 311.0172 -89.2156 -82.0592 311086.5850 11.3347 11.1782 PRESSURE: 41846500 461.498 85.2207 519.641 85.2207 216.588 98.1017 519.641 98.1017 195.231 GPRESSURE: 41846500 451.395 -194.2 369.759 136.416 225.831 14.8594 340.344 188.499 196.855 PRESSAVG: 41846500 -26.7913 16.9331 5.71287 16.9331 8.02202 24.6649 5.71287 24.6649 -15.9318 GPRESSAVG: 41846500 -26.5995 16.6486 4.11869 15.5727 7.12737 22.2314 6.00637 22.8781 -15.3839 TIMING: 41846500 CPU: 6136.28, 0.00896923/step Wall: 6136.28, 0.00896923/step, 20.3141 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41846500 1856.1886 10387.8971 6883.7658 76.4094 -67669.2822 -530.2409 0.0000 0.0000 21849.7601 -27145.5020 308.7700 -48995.2621 -26977.4934 310.4969 291.1055 291.3606 311358.1163 -11.5670 -11.6187 LDB: ============= START OF LOAD BALANCING ============== 6141.8 LDB: ============== END OF LOAD BALANCING =============== 6141.8 LDB: =============== DONE WITH MIGRATION ================ 6141.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6142.16 LDB: Largest compute 2529 load 0.038802 is 12.9% of average load 0.301924 LDB: Average compute 0.011354 is 3.8% of average load 0.301924 LDB: TIME 6142.16 LOAD: AVG 0.301924 MAX 0.328327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6142.16 LOAD: AVG 0.301924 MAX 0.328327 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6142.16 LOAD: AVG 0.301924 MAX 0.319038 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6142.17 LDB: =============== DONE WITH MIGRATION ================ 6142.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 41847000 -315.588 85.6072 -365.137 85.6072 389.229 217.467 -365.137 217.467 -154.351 GPRESSURE: 41847000 -256.785 144.958 -435.997 185.402 490.262 281.324 -453.911 92.1171 -207.599 PRESSAVG: 41847000 -48.3927 -34.4035 -79.9813 -34.4035 51.0819 6.95963 -79.9813 6.95963 32.4372 GPRESSAVG: 41847000 -48.6069 -32.8689 -79.6097 -33.4295 50.1487 7.09094 -79.0615 8.01937 31.7009 TIMING: 41847000 CPU: 6140.76, 0.00895597/step Wall: 6140.76, 0.00895597/step, 20.2828 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41847000 1933.3178 10368.3040 6853.1365 79.7575 -67579.6899 -692.1084 0.0000 0.0000 21876.0936 -27161.1889 309.1421 -49037.2825 -26989.3036 310.5353 -26.9034 8.6261 310704.0365 11.7088 11.0809 PRESSURE: 41847500 93.8373 -44.2926 -47.2527 -44.2926 -242.205 413.951 -47.2527 413.951 247.027 GPRESSURE: 41847500 147.897 -44.409 -188.334 -99.9352 -130.159 439.19 -8.34895 451.687 142.501 PRESSAVG: 41847500 -53.8415 12.2649 -21.2446 12.2649 -12.9248 -7.46165 -21.2446 -7.46165 -29.3471 GPRESSAVG: 41847500 -54.4424 11.0977 -22.4033 11.9313 -14.2287 -6.09445 -20.2433 -6.9533 -28.7542 TIMING: 41847500 CPU: 6145.25, 0.0089775/step Wall: 6145.25, 0.0089775/step, 20.3303 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41847500 1885.2797 10223.9159 6897.9969 84.9280 -67774.7494 -507.4499 0.0000 0.0000 21728.6468 -27461.4319 307.0585 -49190.0787 -27285.5422 309.6903 32.8862 53.4128 312485.2973 -32.0378 -32.4751 PRESSURE: 41848000 265.567 -528.33 -5.42938 -528.33 -398.913 20.283 -5.42938 20.283 159.609 GPRESSURE: 41848000 185.133 -439.554 45.9462 -532.534 -251.504 73.0623 57.5719 -20.7635 192.691 PRESSAVG: 41848000 84.205 -22.682 -76.1678 -22.682 -102.424 8.35549 -76.1678 8.35549 -7.04387 GPRESSAVG: 41848000 84.2907 -22.0469 -75.6911 -24.3074 -103.498 6.51729 -76.531 10.4986 -6.7836 TIMING: 41848000 CPU: 6149.71, 0.00893089/step Wall: 6149.71, 0.00893089/step, 20.2235 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41848000 1836.9943 10199.7113 6912.5137 83.8583 -67633.3942 -668.5480 0.0000 0.0000 22060.6045 -27208.2601 311.7495 -49268.8646 -27029.5839 309.2423 8.7544 42.1065 311613.0087 -8.4209 -8.6636 PRESSURE: 41848500 -285.239 95.2191 -405.813 95.2191 -81.9864 148.476 -405.813 148.476 489.564 GPRESSURE: 41848500 -223.097 -42.7666 -427.958 29.4752 -60.0803 50.953 -443.142 158.282 464.908 PRESSAVG: 41848500 16.8204 26.9514 27.0009 26.9514 4.50853 38.8032 27.0009 38.8032 3.088 GPRESSAVG: 41848500 15.6813 25.9822 26.8516 30.3283 4.44724 40.5576 27.8649 38.3153 2.55103 TIMING: 41848500 CPU: 6154.21, 0.00898987/step Wall: 6154.21, 0.00898987/step, 20.3558 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41848500 1806.4268 10420.1647 6932.8232 98.8940 -67493.3454 -704.0965 0.0000 0.0000 21951.9977 -26987.1355 310.2148 -48939.1332 -26819.3152 311.1258 40.7794 60.5769 312079.5564 8.1390 7.5599 LDB: ============= START OF LOAD BALANCING ============== 6156.15 LDB: ============== END OF LOAD BALANCING =============== 6156.15 LDB: =============== DONE WITH MIGRATION ================ 6156.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6156.52 LDB: Largest compute 280 load 0.037863 is 12.5% of average load 0.301988 LDB: Average compute 0.011320 is 3.7% of average load 0.301988 LDB: TIME 6156.52 LOAD: AVG 0.301988 MAX 0.329473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6156.53 LOAD: AVG 0.301988 MAX 0.329473 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6156.53 LOAD: AVG 0.301988 MAX 0.320032 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6156.53 LDB: =============== DONE WITH MIGRATION ================ 6156.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41849000 143.469 -47.5786 81.8336 -47.5786 390.15 35.857 81.8336 35.857 -13.6508 GPRESSURE: 41849000 121.605 -94.2699 68.2951 -114.614 479.775 88.3527 13.5669 97.0067 -16.9793 PRESSAVG: 41849000 -64.3968 4.7254 -38.0176 4.7254 -45.1514 85.1321 -38.0176 85.1321 12.8546 GPRESSAVG: 41849000 -64.7323 5.56306 -37.3118 4.77949 -43.8701 84.5017 -38.6837 84.9292 11.2959 TIMING: 41849000 CPU: 6158.69, 0.0089718/step Wall: 6158.69, 0.0089718/step, 20.3136 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41849000 1866.1497 10281.5660 6891.8573 91.6364 -67426.1372 -722.9653 0.0000 0.0000 21883.6995 -27134.1937 309.2496 -49017.8932 -26964.5278 310.9956 173.3226 194.8003 311348.5588 -32.2312 -32.4355 PRESSURE: 41849500 390.956 -252.305 -46.9351 -252.305 -86.6561 45.4238 -46.9351 45.4238 7.36447 GPRESSURE: 41849500 446.006 -418.377 -85.2204 -302.966 -103.039 124.068 -203.697 -17.3947 83.2692 PRESSAVG: 41849500 -86.3977 -0.385612 -17.235 -0.385612 58.0008 -36.4567 -17.235 -36.4567 5.06359 GPRESSAVG: 41849500 -86.0063 -2.24006 -17.9867 0.668934 57.727 -36.1938 -16.0414 -34.732 4.57475 TIMING: 41849500 CPU: 6163.19, 0.00899839/step Wall: 6163.19, 0.00899839/step, 20.3726 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41849500 1889.9753 10370.1370 6859.8624 94.8517 -67713.5126 -493.7144 0.0000 0.0000 21967.1727 -27025.2280 310.4292 -48992.4007 -26861.8784 311.5652 103.8880 142.0788 310928.3117 -7.7778 -7.9015 WRITING COORDINATES TO DCD FILE AT STEP 41850000 WRITING COORDINATES TO RESTART FILE AT STEP 41850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41850000 -95.2345 156.474 -22.9141 156.474 223.57 -128.04 -22.9141 -128.04 55.6397 GPRESSURE: 41850000 39.8207 -19.7588 110.506 171.386 235.916 -209.625 201.318 -151.909 -49.6208 PRESSAVG: 41850000 28.1773 -34.2709 -37.978 -34.2709 -20.8741 45.2536 -37.978 45.2536 -18.5553 GPRESSAVG: 41850000 28.1637 -34.5941 -37.031 -35.4065 -23.3143 44.1132 -38.8656 47.7356 -16.5893 TIMING: 41850000 CPU: 6167.69, 0.00899311/step Wall: 6167.69, 0.00899311/step, 20.3594 hours remaining, 3689.804688 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: 41850000 1874.9492 10325.0027 6887.9354 80.4142 -67457.1323 -840.9723 0.0000 0.0000 22094.6535 -27035.1496 312.2307 -49129.8031 -26867.7213 310.1213 61.3252 75.3718 311077.1946 -3.7507 -3.9133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41850000 LDB: ============= START OF LOAD BALANCING ============== 6170.54 LDB: ============== END OF LOAD BALANCING =============== 6170.54 LDB: =============== DONE WITH MIGRATION ================ 6170.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6170.91 LDB: Largest compute 2529 load 0.039190 is 13.0% of average load 0.301211 LDB: Average compute 0.011327 is 3.8% of average load 0.301211 LDB: TIME 6170.91 LOAD: AVG 0.301211 MAX 0.32642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6170.91 LOAD: AVG 0.301211 MAX 0.32642 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6170.91 LOAD: AVG 0.301211 MAX 0.31913 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6170.92 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6170.92 PRESSURE: 41850500 -204.575 -339.935 194.612 -339.935 156.369 -429.147 194.612 -429.147 -86.9394 GPRESSURE: 41850500 -261.987 -169.814 308.69 -183.87 48.9041 -371.332 286.423 -434.232 157.206 PRESSAVG: 41850500 -24.3059 -20.2617 1.54979 -20.2617 -5.67699 -22.6497 1.54979 -22.6497 21.7088 GPRESSAVG: 41850500 -25.8226 -20.2708 0.131272 -19.6049 -6.53886 -20.4392 2.71456 -24.3678 21.022 TIMING: 41850500 CPU: 6172.23, 0.0090924/step Wall: 6172.23, 0.0090924/step, 20.5829 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41850500 1816.7451 10300.1814 6821.7882 85.6184 -67616.8596 -694.4503 0.0000 0.0000 21821.6259 -27465.3510 308.3724 -49286.9769 -27293.7809 309.9574 -45.0486 -18.6258 309901.2075 -2.7580 -3.7798 PRESSURE: 41851000 387.882 329.897 -106.896 329.897 -40.8851 345.185 -106.896 345.185 171.696 GPRESSURE: 41851000 392.842 259.313 -103.687 150.346 21.3156 114.587 -192.284 283.535 196.146 PRESSAVG: 41851000 46.9036 -52.8788 -39.1406 -52.8788 -59.2446 12.5518 -39.1406 12.5518 19.9575 GPRESSAVG: 41851000 48.9118 -52.7618 -39.6706 -53.3517 -59.8429 11.0056 -40.1225 12.334 18.9938 TIMING: 41851000 CPU: 6176.76, 0.00905635/step Wall: 6176.76, 0.00905635/step, 20.5001 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41851000 1825.0629 10146.6132 6911.6582 88.9411 -67667.9596 -649.0705 0.0000 0.0000 22048.8114 -27295.9434 311.5829 -49344.7548 -27110.8204 308.6182 172.8977 203.4346 311082.4874 2.5388 2.6876 PRESSURE: 41851500 -37.7769 470.465 72.2055 470.465 1105.86 -172.538 72.2055 -172.538 496.512 GPRESSURE: 41851500 62.5435 282.043 183.97 313.963 1155.82 -125.606 -117.703 -340.813 472.064 PRESSAVG: 41851500 44.5746 -10.946 4.19937 -10.946 10.5582 83.9586 4.19937 83.9586 0.270127 GPRESSAVG: 41851500 44.2109 -10.2005 2.00459 -10.9295 9.58795 84.7917 6.99238 83.3246 0.986523 TIMING: 41851500 CPU: 6181.28, 0.00902821/step Wall: 6181.28, 0.00902821/step, 20.4351 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41851500 1830.6367 10311.2470 6877.5982 87.0266 -67653.4650 -433.8027 0.0000 0.0000 21944.9048 -27035.8544 310.1145 -48980.7591 -26862.3685 310.3806 521.5331 563.4775 311931.4114 18.4677 18.2618 LDB: ============= START OF LOAD BALANCING ============== 6185.02 LDB: ============== END OF LOAD BALANCING =============== 6185.02 LDB: =============== DONE WITH MIGRATION ================ 6185.02 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6185.38 LDB: Largest compute 2581 load 0.037958 is 12.6% of average load 0.302187 LDB: Average compute 0.011333 is 3.8% of average load 0.302187 LDB: TIME 6185.38 LOAD: AVG 0.302187 MAX 0.329474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6185.38 LOAD: AVG 0.302187 MAX 0.329474 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6185.39 LOAD: AVG 0.302187 MAX 0.319737 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6185.39 LDB: =============== DONE WITH MIGRATION ================ 6185.39 Info: useSync: 1 useProxySync: 0 PRESSURE: 41852000 299.216 -56.6124 378.293 -56.6124 122.705 -368.78 378.293 -368.78 -87.0922 GPRESSURE: 41852000 269.321 -85.0455 378.047 40.8593 150.612 -383.825 258.802 -245.154 30.9005 PRESSAVG: 41852000 42.7328 -10.2217 2.50881 -10.2217 17.085 25.035 2.50881 25.035 4.59872 GPRESSAVG: 41852000 42.7882 -10.4186 3.02242 -7.79081 19.1664 23.8451 2.21046 27.6256 4.49176 TIMING: 41852000 CPU: 6185.78, 0.00901636/step Wall: 6185.78, 0.00901636/step, 20.407 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41852000 1875.8265 10337.5299 6900.7287 73.3206 -67617.6021 -674.1051 0.0000 0.0000 22121.6061 -26982.6954 312.6116 -49104.3015 -26800.4336 311.1123 111.6095 150.2778 311251.9602 21.4722 22.1488 PRESSURE: 41852500 124.761 -464.376 151.175 -464.376 154.467 9.88087 151.175 9.88087 -382.386 GPRESSURE: 41852500 51.3425 -493.264 144.247 -306.418 251.447 -17.4964 171.397 50.8705 -345.918 PRESSAVG: 41852500 18.2522 -21.2907 -23.9983 -21.2907 -70.9339 -1.31409 -23.9983 -1.31409 -4.10972 GPRESSAVG: 41852500 16.6185 -22.9156 -21.3152 -23.17 -70.8266 -3.34109 -21.7448 -2.996 -4.74328 TIMING: 41852500 CPU: 6190.24, 0.00890149/step Wall: 6190.24, 0.00890149/step, 20.1458 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41852500 1828.7141 10364.9632 6896.5308 85.2836 -67784.5752 -681.2642 0.0000 0.0000 22231.3551 -27058.9926 314.1625 -49290.3478 -26875.6946 311.4813 -34.3861 -14.3762 310054.2631 -18.9305 -19.6505 PRESSURE: 41853000 -249.413 -127.816 -323.737 -127.816 485.689 27.3244 -323.737 27.3244 -464.179 GPRESSURE: 41853000 -184.753 -235.627 -356.706 -75.0402 468.024 176.544 -165.087 140.028 -534.938 PRESSAVG: 41853000 55.7622 -12.1138 -25.7229 -12.1138 -12.2537 18.9369 -25.7229 18.9369 15.6141 GPRESSAVG: 41853000 57.3585 -13.6792 -24.7229 -12.394 -13.0405 20.1748 -26.903 20.5758 14.521 TIMING: 41853000 CPU: 6194.74, 0.00900471/step Wall: 6194.74, 0.00900471/step, 20.3781 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41853000 1893.1710 10358.8698 6927.8555 81.0662 -67835.5207 -473.1176 0.0000 0.0000 21948.3387 -27099.3372 310.1631 -49047.6759 -26922.0831 310.5108 -75.9678 -83.8886 310783.8643 19.7075 19.6130 LDB: ============= START OF LOAD BALANCING ============== 6199.38 LDB: ============== END OF LOAD BALANCING =============== 6199.38 LDB: =============== DONE WITH MIGRATION ================ 6199.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6199.74 LDB: Largest compute 2510 load 0.039122 is 13.0% of average load 0.300974 LDB: Average compute 0.011314 is 3.8% of average load 0.300974 LDB: TIME 6199.74 LOAD: AVG 0.300974 MAX 0.323927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6199.75 LOAD: AVG 0.300974 MAX 0.323927 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6199.75 LOAD: AVG 0.300974 MAX 0.318941 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6199.75 LDB: =============== DONE WITH MIGRATION ================ 6199.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 41853500 466.014 317.123 -610.335 317.123 651.802 -76.9847 -610.335 -76.9847 106.635 GPRESSURE: 41853500 665.841 222.968 -442.58 89.3058 558.939 -71.2556 -530.292 -182.444 58.9072 PRESSAVG: 41853500 36.2653 14.2453 -29.7443 14.2453 -40.4223 61.3891 -29.7443 61.3891 22.666 GPRESSAVG: 41853500 35.2266 12.6734 -30.3806 15.8368 -40.362 61.7861 -28.4675 61.6689 23.1499 TIMING: 41853500 CPU: 6199.25, 0.00901676/step Wall: 6199.25, 0.00901676/step, 20.4042 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41853500 1813.7006 10498.9820 6876.4651 89.1884 -67507.5747 -811.4372 0.0000 0.0000 21864.2610 -27176.4148 308.9749 -49040.6757 -27008.4776 310.7040 408.1505 427.8955 310987.3706 6.1697 6.0048 PRESSURE: 41854000 -240.434 269.12 -33.3471 269.12 -367.707 282.693 -33.3471 282.693 -400.409 GPRESSURE: 41854000 -289.218 256.895 -94.8275 185.486 -424.25 105.421 4.33381 253.686 -170.755 PRESSAVG: 41854000 20.2793 29.6 -34.3507 29.6 -1.99954 15.6067 -34.3507 15.6067 8.96479 GPRESSAVG: 41854000 21.6073 30.7132 -37.2783 27.3613 -1.80579 13.9866 -32.6612 14.3033 9.03035 TIMING: 41854000 CPU: 6203.75, 0.00901138/step Wall: 6203.75, 0.00901139/step, 20.3908 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41854000 1907.4658 10408.6418 6887.3487 86.5883 -67621.6632 -771.1029 0.0000 0.0000 21968.9136 -27133.8079 310.4538 -49102.7215 -26958.1143 310.8407 -336.1832 -294.7411 310871.6095 9.0815 9.6106 PRESSURE: 41854500 392.02 -262.786 -287.891 -262.786 -156.959 26.3584 -287.891 26.3584 -11.5852 GPRESSURE: 41854500 388.371 -284.734 -131.063 -43.7364 -222.942 -42.5508 -263.326 116.446 121.702 PRESSAVG: 41854500 25.2037 26.0495 -59.475 26.0495 -104.267 -17.8275 -59.475 -17.8275 11.4801 GPRESSAVG: 41854500 27.3652 27.7069 -59.6312 26.8309 -103.952 -18.1014 -62.0174 -18.8561 9.86764 TIMING: 41854500 CPU: 6208.25, 0.00899538/step Wall: 6208.25, 0.00899538/step, 20.3533 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41854500 1901.1697 10395.0432 6870.8350 75.5311 -67959.9502 -497.1365 0.0000 0.0000 22033.4014 -27181.1063 311.3651 -49214.5077 -27009.2477 310.3772 74.4920 95.7103 311710.7629 -22.5276 -22.2396 LDB: ============= START OF LOAD BALANCING ============== 6213.81 LDB: ============== END OF LOAD BALANCING =============== 6213.81 LDB: =============== DONE WITH MIGRATION ================ 6213.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6214.18 LDB: Largest compute 137 load 0.039240 is 13.0% of average load 0.300769 LDB: Average compute 0.011311 is 3.8% of average load 0.300769 LDB: TIME 6214.18 LOAD: AVG 0.300769 MAX 0.330195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6214.18 LOAD: AVG 0.300769 MAX 0.330195 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6214.18 LOAD: AVG 0.300769 MAX 0.318419 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6214.19 LDB: =============== DONE WITH MIGRATION ================ 6214.19 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41855000 WRITING COORDINATES TO RESTART FILE AT STEP 41855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41855000 176.092 150.324 -57.2645 150.324 368.431 143.148 -57.2645 143.148 -677.891 GPRESSURE: 41855000 366.464 151.326 -48.8647 160.856 240.686 162.119 -18.6005 82.0513 -556.542 PRESSAVG: 41855000 51.0799 -2.18595 27.1754 -2.18595 -37.0207 28.8503 27.1754 28.8503 2.11294 GPRESSAVG: 41855000 50.5005 -4.04902 28.463 -2.41052 -37.5535 30.5783 28.2092 30.2342 2.20184 TIMING: 41855000 CPU: 6212.8, 0.00909505/step Wall: 6212.8, 0.00909505/step, 20.5776 hours remaining, 3689.804688 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: 41855000 1867.5196 10409.0906 6840.4891 72.2852 -67520.2873 -694.8047 0.0000 0.0000 21906.8132 -27118.8943 309.5762 -49025.7075 -26953.0625 310.1336 -44.4557 16.8691 312056.9365 5.3907 5.0496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41855000 PRESSURE: 41855500 424.791 227.719 229.864 227.719 -306.27 97.106 229.864 97.106 -73.89 GPRESSURE: 41855500 403.024 17.5816 286.157 228.045 -170.142 16.3918 194.479 97.6085 -169.556 PRESSAVG: 41855500 34.7204 -64.1356 56.2815 -64.1356 -43.0633 66.0465 56.2815 66.0465 11.8255 GPRESSAVG: 41855500 34.0726 -63.5569 56.2215 -63.7001 -43.4108 65.0891 53.7755 68.0625 11.6102 TIMING: 41855500 CPU: 6217.28, 0.00897252/step Wall: 6217.28, 0.00897252/step, 20.2991 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41855500 1841.3837 10322.2373 6871.4727 88.0237 -67619.1576 -702.5688 0.0000 0.0000 22008.4607 -27190.1483 311.0127 -49198.6089 -27017.4436 310.3689 14.8771 21.1090 309263.5836 1.1609 0.7573 PRESSURE: 41856000 74.1654 -63.5685 181.758 -63.5685 357.132 -217.268 181.758 -217.268 529.193 GPRESSURE: 41856000 114.747 -96.2455 220.144 -4.49706 306.762 -359.656 89.8459 -167.856 566.742 PRESSAVG: 41856000 -10.893 -4.82933 -3.6109 -4.82933 -19.8588 0.952857 -3.6109 0.952857 9.29957 GPRESSAVG: 41856000 -10.4119 -4.42582 -3.08413 -4.78554 -20.3948 -0.33876 -2.8596 -1.35178 10.0685 TIMING: 41856000 CPU: 6221.79, 0.00902147/step Wall: 6221.79, 0.00902147/step, 20.4086 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41856000 1818.9108 10360.8651 6847.4657 74.8159 -67682.5562 -663.8881 0.0000 0.0000 21948.3757 -27296.0110 310.1636 -49244.3868 -27118.2008 309.8300 320.1636 329.4170 310312.9145 -7.1507 -6.9127 PRESSURE: 41856500 -230.913 -110.738 -299.673 -110.738 -49.2564 -448.441 -299.673 -448.441 -456.494 GPRESSURE: 41856500 -129.788 -17.3363 48.0806 -197.548 -55.4827 -586.923 -344.534 -312.735 -446.596 PRESSAVG: 41856500 13.2416 -81.2547 -26.5935 -81.2547 -22.0004 16.03 -26.5935 16.03 1.57767 GPRESSAVG: 41856500 14.2283 -80.0105 -24.9537 -78.9178 -21.7673 16.7404 -27.4136 16.7285 0.325922 TIMING: 41856500 CPU: 6226.32, 0.00906108/step Wall: 6226.32, 0.00906108/step, 20.4969 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41856500 1873.7776 10370.5866 6925.4125 89.1409 -67801.6903 -721.8070 0.0000 0.0000 21909.3462 -27355.2334 309.6120 -49264.5796 -27185.1600 309.0429 -245.5546 -210.6223 310566.7187 -2.3937 -2.4044 LDB: ============= START OF LOAD BALANCING ============== 6228.27 LDB: ============== END OF LOAD BALANCING =============== 6228.27 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6228.28 LDB: ============= START OF LOAD BALANCING ============== 6228.63 LDB: Largest compute 2581 load 0.036783 is 12.2% of average load 0.301637 LDB: Average compute 0.011320 is 3.8% of average load 0.301637 LDB: TIME 6228.64 LOAD: AVG 0.301637 MAX 0.329877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6228.64 LOAD: AVG 0.301637 MAX 0.329877 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6228.64 LOAD: AVG 0.301637 MAX 0.319081 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6228.64 LDB: =============== DONE WITH MIGRATION ================ 6228.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41857000 341.596 -117.045 49.7129 -117.045 189.164 79.1609 49.7129 79.1609 -472.817 GPRESSURE: 41857000 193.76 -23.1733 -9.38927 -172.757 237.032 53.7622 66.728 151.879 -298.074 PRESSAVG: 41857000 -4.99606 -77.441 -22.1177 -77.441 -15.1224 64.3818 -22.1177 64.3818 -0.870798 GPRESSAVG: 41857000 -6.07749 -76.9057 -23.1525 -76.6395 -15.0703 64.058 -20.1502 65.3017 -1.37951 TIMING: 41857000 CPU: 6230.84, 0.0090234/step Wall: 6230.84, 0.0090234/step, 20.4104 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41857000 1878.8823 10335.7238 6905.7056 87.6224 -67622.4090 -706.0142 0.0000 0.0000 22034.5304 -27085.9586 311.3811 -49120.4891 -26908.2416 309.9207 19.3142 44.2394 311266.4540 -6.9964 -7.5091 PRESSURE: 41857500 275.494 -171.944 153.428 -171.944 -0.506641 -492.08 153.428 -492.08 202.239 GPRESSURE: 41857500 254.218 -114.545 54.4091 -80.7113 25.1055 -578.066 265.892 -550.302 198.909 PRESSAVG: 41857500 15.3017 -69.9216 -17.6248 -69.9216 -10.7215 31.2688 -17.6248 31.2688 32.0822 GPRESSAVG: 41857500 15.778 -69.394 -18.5974 -72.0602 -10.0033 31.7474 -17.2711 32.4809 31.2503 TIMING: 41857500 CPU: 6235.3, 0.00893173/step Wall: 6235.3, 0.00893173/step, 20.2018 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41857500 1869.2159 10202.3617 6903.4454 88.3622 -67637.4411 -544.4555 0.0000 0.0000 21933.2006 -27185.3108 309.9491 -49118.5114 -27018.7404 310.3128 159.0755 159.4111 311454.0298 12.2208 12.3417 PRESSURE: 41858000 -114.372 -113.92 -387.75 -113.92 -187.282 -241.116 -387.75 -241.116 31.7837 GPRESSURE: 41858000 -168.123 135.935 -335.998 -54.7517 -159.726 -345.912 -247.22 -254.535 98.9454 PRESSAVG: 41858000 36.7561 -47.173 -22.9754 -47.173 2.42832 -5.30696 -22.9754 -5.30696 -8.5276 GPRESSAVG: 41858000 35.9609 -46.8606 -23.5615 -45.7587 2.6298 -4.67998 -23.3138 -6.32881 -8.10903 TIMING: 41858000 CPU: 6239.76, 0.00892117/step Wall: 6239.76, 0.00892117/step, 20.1767 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41858000 1872.4978 10364.2394 6894.8081 92.5464 -67488.9235 -815.8549 0.0000 0.0000 22041.3458 -27039.3410 311.4774 -49080.6867 -26857.8101 310.1854 -89.9567 -76.3013 311516.4774 10.2189 10.1606 LDB: ============= START OF LOAD BALANCING ============== 6242.61 LDB: ============== END OF LOAD BALANCING =============== 6242.61 LDB: =============== DONE WITH MIGRATION ================ 6242.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6242.97 LDB: Largest compute 2599 load 0.038950 is 13.0% of average load 0.300547 LDB: Average compute 0.011296 is 3.8% of average load 0.300547 LDB: TIME 6242.97 LOAD: AVG 0.300547 MAX 0.327628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6242.97 LOAD: AVG 0.300547 MAX 0.327628 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6242.97 LOAD: AVG 0.300547 MAX 0.318419 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6242.98 LDB: =============== DONE WITH MIGRATION ================ 6242.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41858500 -47.0684 297.819 -138.528 297.819 -189.298 -497.716 -138.528 -497.716 -205.288 GPRESSURE: 41858500 111.482 369.072 -66.9628 268.515 -141.319 -507.664 -166.472 -506.398 -334.153 PRESSAVG: 41858500 -21.5812 23.5228 31.4506 23.5228 19.778 13.5303 31.4506 13.5303 -4.33662 GPRESSAVG: 41858500 -20.6538 23.1595 31.5749 24.3418 19.267 13.8655 33.1747 13.9954 -3.34522 TIMING: 41858500 CPU: 6244.26, 0.00900164/step Wall: 6244.26, 0.00900164/step, 20.3574 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41858500 1873.7561 10239.3511 6918.7591 91.9482 -67497.8624 -643.8344 0.0000 0.0000 21804.2539 -27213.6283 308.1269 -49017.8822 -27048.9268 309.9856 -147.2181 -121.3300 311222.7823 -2.0466 -1.5773 PRESSURE: 41859000 -289.551 -69.1476 -338.341 -69.1476 -282.508 241.632 -338.341 241.632 -160.742 GPRESSURE: 41859000 -179.576 -225.309 -457.03 -109.207 -286.3 247.483 -413.822 412.86 -201.011 PRESSAVG: 41859000 23.6462 25.4382 -32.1525 25.4382 0.352583 41.9391 -32.1525 41.9391 17.7573 GPRESSAVG: 41859000 25.6797 25.4957 -32.4156 26.4394 -0.987789 42.7693 -32.2882 41.9706 15.7359 TIMING: 41859000 CPU: 6248.75, 0.00896801/step Wall: 6248.75, 0.00896802/step, 20.2802 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41859000 1865.8522 10215.8598 6868.3371 88.3619 -67519.1348 -626.3662 0.0000 0.0000 21887.4030 -27219.6869 309.3019 -49107.0900 -27056.7507 308.9954 -244.2670 -222.2958 311280.8526 13.9187 13.4759 PRESSURE: 41859500 38.3785 61.9011 -23.5864 61.9011 -614.11 95.1047 -23.5864 95.1047 -257.653 GPRESSURE: 41859500 50.4868 -11.3083 -103.434 124.97 -578.476 71.7688 122.852 36.1407 -240.124 PRESSAVG: 41859500 32.3509 30.712 0.0646515 30.712 -16.6972 62.1782 0.0646515 62.1782 9.70727 GPRESSAVG: 41859500 30.3363 28.5771 -0.811125 31.2665 -15.726 60.9502 -0.227956 63.0784 10.2005 TIMING: 41859500 CPU: 6253.27, 0.00904377/step Wall: 6253.27, 0.00904377/step, 20.4502 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41859500 1881.8441 10320.5198 6855.9704 87.6019 -67454.4216 -894.9002 0.0000 0.0000 21878.1696 -27325.2160 309.1715 -49203.3856 -27154.9684 310.0497 -277.7947 -256.0376 310517.1898 8.4536 8.2703 LDB: ============= START OF LOAD BALANCING ============== 6257.02 LDB: ============== END OF LOAD BALANCING =============== 6257.02 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6257.03 LDB: ============= START OF LOAD BALANCING ============== 6257.39 LDB: Largest compute 2599 load 0.039020 is 12.9% of average load 0.301432 LDB: Average compute 0.011377 is 3.8% of average load 0.301432 LDB: TIME 6257.39 LOAD: AVG 0.301432 MAX 0.325054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6257.39 LOAD: AVG 0.301432 MAX 0.325054 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6257.39 LOAD: AVG 0.301432 MAX 0.319395 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6257.4 LDB: =============== DONE WITH MIGRATION ================ 6257.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41860000 WRITING COORDINATES TO RESTART FILE AT STEP 41860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41860000 -11.148 181.911 164.968 181.911 -29.6184 -132.577 164.968 -132.577 255.307 GPRESSURE: 41860000 49.2362 229.443 59.2105 73.2295 43.5821 1.62439 281.729 -115.031 242.047 PRESSAVG: 41860000 -6.43958 7.96422 3.21168 7.96422 10.1813 16.5913 3.21168 16.5913 -32.9304 GPRESSAVG: 41860000 -6.48021 11.0457 5.24094 5.04306 11.2057 16.2844 3.82915 16.1321 -34.8044 TIMING: 41860000 CPU: 6257.81, 0.00907255/step Wall: 6257.81, 0.00907255/step, 20.514 hours remaining, 3689.804688 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: 41860000 1915.4481 10332.4894 6908.2714 82.2360 -67595.2758 -677.1343 0.0000 0.0000 21887.1319 -27146.8333 309.2981 -49033.9652 -26973.6220 309.3719 71.5137 111.6219 310586.1645 -9.7295 -10.0263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41860000 PRESSURE: 41860500 288.684 345.028 -224.05 345.028 -381.277 -95.4406 -224.05 -95.4406 81.4861 GPRESSURE: 41860500 332.772 444.76 -66.8187 303.812 -371.93 48.0133 -201.004 -67.9444 13.0544 PRESSAVG: 41860500 23.2795 35.3143 -6.98722 35.3143 -18.3887 -23.8876 -6.98722 -23.8876 13.9049 GPRESSAVG: 41860500 24.2705 35.2371 -8.37605 34.599 -17.094 -24.5473 -8.01227 -23.1017 12.0637 TIMING: 41860500 CPU: 6262.26, 0.00891529/step Wall: 6262.26, 0.00891529/step, 20.1572 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41860500 1912.9384 10344.3647 6830.9049 78.7201 -67465.6155 -709.4771 0.0000 0.0000 21970.5001 -27037.6644 310.4762 -49008.1644 -26856.1128 310.2729 -3.7024 -8.7011 312049.7536 6.2653 6.4134 PRESSURE: 41861000 593.596 -114.474 -106.393 -114.474 479.412 -226.467 -106.393 -226.467 93.8718 GPRESSURE: 41861000 651.69 107.259 3.79682 -66.9427 463.461 11.9875 -6.45064 -164.42 147.87 PRESSAVG: 41861000 46.6953 78.4186 -26.7761 78.4186 -15.0405 -70.7758 -26.7761 -70.7758 -33.2753 GPRESSAVG: 41861000 45.7327 79.4322 -27.5032 77.9433 -16.8571 -70.7005 -27.1618 -68.2121 -31.7407 TIMING: 41861000 CPU: 6266.75, 0.00896399/step Wall: 6266.75, 0.00896399/step, 20.2661 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41861000 1842.2950 10319.3872 6855.2448 87.8869 -67869.5859 -498.5566 0.0000 0.0000 21930.7685 -27332.5601 309.9148 -49263.3286 -27162.0463 310.3472 388.9600 421.0072 310015.6970 -0.5402 -0.9551 LDB: ============= START OF LOAD BALANCING ============== 6271.41 LDB: ============== END OF LOAD BALANCING =============== 6271.41 LDB: =============== DONE WITH MIGRATION ================ 6271.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6271.77 LDB: Largest compute 137 load 0.039625 is 13.1% of average load 0.302998 LDB: Average compute 0.011390 is 3.8% of average load 0.302998 LDB: TIME 6271.78 LOAD: AVG 0.302998 MAX 0.326329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6271.78 LOAD: AVG 0.302998 MAX 0.326329 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6271.78 LOAD: AVG 0.302998 MAX 0.319654 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6271.78 LDB: =============== DONE WITH MIGRATION ================ 6271.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 41861500 -5.94867 104.151 -59.7227 104.151 -284.927 -172.752 -59.7227 -172.752 -550.037 GPRESSURE: 41861500 -192.954 12.3297 -33.2053 120.773 -125.595 -60.6433 -156.779 90.3853 -469.434 PRESSAVG: 41861500 -13.0441 37.5699 -86.2016 37.5699 -24.3453 -33.0703 -86.2016 -33.0703 -7.73816 GPRESSAVG: 41861500 -12.2816 36.7458 -85.3524 39.9237 -24.3954 -32.7807 -84.1064 -34.4143 -8.57637 TIMING: 41861500 CPU: 6271.28, 0.00907846/step Wall: 6271.28, 0.00907846/step, 20.5236 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41861500 1912.0648 10179.5415 6870.9305 89.3174 -67633.1159 -750.1512 0.0000 0.0000 22054.9915 -27276.4214 311.6702 -49331.4129 -27096.8522 309.5888 -280.3043 -262.6609 309485.3203 -15.0425 -15.0845 PRESSURE: 41862000 -149.598 -148.206 -452.342 -148.206 -301.149 -210.046 -452.342 -210.046 383.123 GPRESSURE: 41862000 -160.284 -138.574 -367.965 -169.257 -140.325 -78.9474 -547.612 -84.1548 335.091 PRESSAVG: 41862000 9.62107 28.1793 -8.87582 28.1793 -51.3488 -42.4854 -8.87582 -42.4854 27.368 GPRESSAVG: 41862000 8.3681 30.1222 -8.89187 26.4959 -51.2586 -41.0965 -6.47878 -45.8831 28.8982 TIMING: 41862000 CPU: 6275.82, 0.00906222/step Wall: 6275.82, 0.00906222/step, 20.4856 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41862000 1840.6059 10216.8238 6943.1065 82.8741 -67824.6205 -657.1430 0.0000 0.0000 22124.5566 -27273.7967 312.6533 -49398.3533 -27100.7340 309.9665 -22.5413 11.4939 311524.2903 -4.7866 -4.6641 PRESSURE: 41862500 -277.25 -189.701 260.478 -189.701 -43.3207 -50.9721 260.478 -50.9721 390.138 GPRESSURE: 41862500 -296.345 -132.462 249.721 -102.299 76.3507 -68.0057 44.2409 -63.5338 356.916 PRESSAVG: 41862500 -25.7038 -22.7984 -73.8028 -22.7984 38.6546 -13.9232 -73.8028 -13.9232 1.48526 GPRESSAVG: 41862500 -26.2101 -23.2872 -76.6907 -22.9947 37.663 -14.8778 -73.9353 -13.863 2.66626 TIMING: 41862500 CPU: 6280.33, 0.00903424/step Wall: 6280.33, 0.00903423/step, 20.4211 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41862500 1856.0298 10259.9336 6916.3260 80.6714 -67700.1774 -707.6509 0.0000 0.0000 21999.6102 -27295.2573 310.8876 -49294.8675 -27121.8676 310.2663 23.1892 45.6404 310497.8800 4.8120 4.7064 LDB: ============= START OF LOAD BALANCING ============== 6285.89 LDB: ============== END OF LOAD BALANCING =============== 6285.89 LDB: =============== DONE WITH MIGRATION ================ 6285.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6286.26 LDB: Largest compute 2605 load 0.038769 is 12.8% of average load 0.301791 LDB: Average compute 0.011338 is 3.8% of average load 0.301791 LDB: TIME 6286.26 LOAD: AVG 0.301791 MAX 0.321082 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6286.26 LOAD: AVG 0.301791 MAX 0.321082 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6286.27 LOAD: AVG 0.301791 MAX 0.319859 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6286.27 LDB: =============== DONE WITH MIGRATION ================ 6286.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 41863000 375.77 142.28 -199.21 142.28 -25.2847 -128.304 -199.21 -128.304 233.479 GPRESSURE: 41863000 318.757 235.133 -115.233 189.437 94.1941 -77.769 -87.6227 -280.555 245.345 PRESSAVG: 41863000 -50.9448 -52.6165 7.95799 -52.6165 55.8422 0.0815358 7.95799 0.0815359 22.4003 GPRESSAVG: 41863000 -52.4874 -52.2404 8.11743 -52.0785 55.9902 0.655117 8.0566 -1.73344 21.7587 TIMING: 41863000 CPU: 6284.86, 0.00905874/step Wall: 6284.86, 0.00905874/step, 20.4753 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41863000 1837.7001 10335.4533 6910.6422 88.0555 -67630.1048 -716.6018 0.0000 0.0000 21923.6920 -27251.1635 309.8148 -49174.8555 -27077.9254 310.1773 194.6546 219.4320 311348.7645 9.0993 8.4205 PRESSURE: 41863500 -518.006 -250.766 45.3999 -250.766 43.2836 -113.058 45.3999 -113.058 -521.889 GPRESSURE: 41863500 -613.704 -106.123 142.635 -438.467 140.96 43.0759 -41.2939 -142.039 -466.275 PRESSAVG: 41863500 35.3739 -42.972 7.50912 -42.972 -22.8944 -28.4992 7.50912 -28.4992 21.3855 GPRESSAVG: 41863500 32.6539 -41.2949 8.13851 -44.5532 -24.1697 -26.7326 6.58457 -26.5664 20.872 TIMING: 41863500 CPU: 6289.35, 0.00897688/step Wall: 6289.35, 0.00897688/step, 20.289 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41863500 1885.1710 10289.8266 6853.8933 91.5520 -67701.0206 -576.9988 0.0000 0.0000 22015.4627 -27142.1138 311.1116 -49157.5765 -26971.4380 309.6350 -332.2039 -313.0065 310439.5601 11.2883 9.7854 PRESSURE: 41864000 225.421 -134.665 303.58 -134.665 195.654 99.6871 303.58 99.6871 -106.486 GPRESSURE: 41864000 289.766 85.9041 294.014 -231.862 241.804 156.765 298.635 301.868 -103.359 PRESSAVG: 41864000 -9.69235 -27.2016 -2.7311 -27.2016 -19.2318 -36.0488 -2.7311 -36.0488 23.2646 GPRESSAVG: 41864000 -9.3385 -26.9745 -4.46395 -26.7477 -17.2583 -35.5666 -3.14825 -35.4392 21.8445 TIMING: 41864000 CPU: 6293.84, 0.00897965/step Wall: 6293.84, 0.00897965/step, 20.294 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41864000 1843.7941 10276.8474 6886.6357 78.5198 -68018.5274 -442.7462 0.0000 0.0000 21971.9318 -27403.5448 310.4965 -49375.4766 -27228.8342 310.2433 104.8630 142.7372 310629.4126 -1.8865 -1.5841 PRESSURE: 41864500 -446.573 -134.93 275.353 -134.93 151.724 245.798 275.353 245.798 -134.787 GPRESSURE: 41864500 -447.803 10.2786 155.679 -59.1946 192.16 102.528 96.2736 319.303 -150.588 PRESSAVG: 41864500 -33.4138 -61.2543 31.4183 -61.2543 5.2661 -17.8187 31.4183 -17.8187 -2.18113 GPRESSAVG: 41864500 -34.3839 -61.2142 30.1285 -61.7859 4.90129 -20.637 30.3794 -16.1975 -2.02194 TIMING: 41864500 CPU: 6298.3, 0.00892924/step Wall: 6298.3, 0.00892924/step, 20.1788 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41864500 1923.5849 10308.8795 6891.9136 87.3582 -67813.0822 -511.9747 0.0000 0.0000 21839.5501 -27273.7706 308.6257 -49113.3206 -27091.0559 309.4587 -143.2120 -135.4102 312010.2362 -10.1096 -10.5015 LDB: ============= START OF LOAD BALANCING ============== 6300.25 LDB: ============== END OF LOAD BALANCING =============== 6300.25 LDB: =============== DONE WITH MIGRATION ================ 6300.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6300.61 LDB: Largest compute 280 load 0.037737 is 12.5% of average load 0.301243 LDB: Average compute 0.011296 is 3.7% of average load 0.301243 LDB: TIME 6300.62 LOAD: AVG 0.301243 MAX 0.329527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6300.62 LOAD: AVG 0.301243 MAX 0.329527 PROXIES: TOTAL 1111 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6300.62 LOAD: AVG 0.301243 MAX 0.319222 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6300.62 LDB: =============== DONE WITH MIGRATION ================ 6300.62 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41865000 WRITING COORDINATES TO RESTART FILE AT STEP 41865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41865000 -1049.77 212.643 -25.8285 212.643 -191.447 113.498 -25.8285 113.498 -583.795 GPRESSURE: 41865000 -949.696 254.715 41.7509 104.963 -101.408 167.755 -66.8783 189.012 -784.61 PRESSAVG: 41865000 34.6096 -69.3845 -28.703 -69.3845 9.81775 32.764 -28.703 32.764 -19.4243 GPRESSAVG: 41865000 34.8714 -70.9447 -27.5239 -68.9186 10.2962 30.9266 -29.6434 33.1756 -17.383 TIMING: 41865000 CPU: 6302.84, 0.00906224/step Wall: 6302.84, 0.00906223/step, 20.4781 hours remaining, 3689.804688 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: 41865000 1873.2676 10428.9440 6876.1087 92.6607 -67641.0546 -687.0147 0.0000 0.0000 21885.9367 -27171.1515 309.2812 -49057.0883 -26998.5493 309.7523 -608.3386 -611.9049 310990.3653 8.3344 9.2615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41865000 PRESSURE: 41865500 31.9901 31.3223 -280.142 31.3223 -387.756 19.681 -280.142 19.681 157.007 GPRESSURE: 41865500 32.2989 -57.1076 -346.386 -69.6074 -338.902 -126.029 -99.1868 242.131 177.998 PRESSAVG: 41865500 43.5499 -20.871 40.0075 -20.871 -58.4668 11.7498 40.0075 11.7498 -11.2018 GPRESSAVG: 41865500 42.7156 -18.2043 39.4494 -21.2127 -57.989 11.0513 42.8129 11.2795 -10.0874 TIMING: 41865500 CPU: 6307.34, 0.00900009/step Wall: 6307.34, 0.00900009/step, 20.3364 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41865500 1873.2733 10275.6647 6891.9912 80.9051 -67735.4768 -644.1781 0.0000 0.0000 21952.6361 -27305.1845 310.2238 -49257.8206 -27140.1781 309.9532 -66.2530 -42.8682 310218.8740 -8.7062 -8.4536 PRESSURE: 41866000 395.862 144.232 -83.2146 144.232 -32.4215 324.365 -83.2146 324.365 322.576 GPRESSURE: 41866000 434.366 153.873 57.6955 -275.667 60.515 276.766 27.4655 289.442 221.611 PRESSAVG: 41866000 21.092 -6.40768 -22.336 -6.40768 -32.7982 9.637 -22.336 9.637 11.4872 GPRESSAVG: 41866000 22.7098 -4.78097 -21.6127 -4.12342 -32.589 7.57066 -24.0265 7.89388 12.8326 TIMING: 41866000 CPU: 6311.86, 0.00903812/step Wall: 6311.86, 0.00903812/step, 20.4211 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41866000 1835.6311 10258.3936 6846.7397 84.8471 -67675.5528 -671.8851 0.0000 0.0000 21945.7914 -27376.0349 310.1271 -49321.8263 -27201.2024 309.3921 228.6722 238.8306 311254.1295 -0.0730 0.9845 LDB: ============= START OF LOAD BALANCING ============== 6314.7 LDB: ============== END OF LOAD BALANCING =============== 6314.7 LDB: =============== DONE WITH MIGRATION ================ 6314.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6315.06 LDB: Largest compute 90 load 0.039032 is 13.0% of average load 0.301212 LDB: Average compute 0.011342 is 3.8% of average load 0.301212 LDB: TIME 6315.07 LOAD: AVG 0.301212 MAX 0.325501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6315.07 LOAD: AVG 0.301212 MAX 0.325501 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6315.07 LOAD: AVG 0.301212 MAX 0.318969 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6315.07 LDB: =============== DONE WITH MIGRATION ================ 6315.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 41866500 228.426 -196.457 -156.949 -196.457 58.9288 -481.879 -156.949 -481.879 -186.619 GPRESSURE: 41866500 246.326 95.8301 -73.1566 -386.592 96.5414 -540.749 -82.9182 -490.883 -221.591 PRESSAVG: 41866500 67.6006 -43.8354 -28.8003 -43.8354 -51.2183 18.7494 -28.8003 18.7494 -8.04423 GPRESSAVG: 41866500 66.6147 -46.9609 -28.0393 -44.5746 -51.0017 19.5379 -30.0637 19.6212 -6.54581 TIMING: 41866500 CPU: 6316.33, 0.00895696/step Wall: 6316.33, 0.00895696/step, 20.2365 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41866500 1812.0570 10232.9587 6847.5690 76.9292 -68077.8642 -402.3203 0.0000 0.0000 21821.7262 -27688.9444 308.3738 -49510.6706 -27524.2556 308.5477 33.5787 40.4254 311281.8302 2.7794 3.0224 PRESSURE: 41867000 372.746 -131.782 54.0286 -131.782 -130.651 -63.3695 54.0286 -63.3695 16.2918 GPRESSURE: 41867000 342.434 -211.59 -82.3611 33.0327 18.7557 81.4609 122.425 -53.4469 -9.56327 PRESSAVG: 41867000 93.529 -44.5299 46.2089 -44.5299 -74.1834 -41.5777 46.2089 -41.5777 16.8496 GPRESSAVG: 41867000 94.2251 -44.287 45.9323 -43.5926 -74.5563 -41.2141 44.1687 -41.6508 16.7796 TIMING: 41867000 CPU: 6320.82, 0.00898254/step Wall: 6320.82, 0.00898254/step, 20.2931 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41867000 1879.0632 10260.5467 6860.9233 75.7975 -67939.4570 -574.9995 0.0000 0.0000 21997.5570 -27440.5687 310.8586 -49438.1257 -27261.6109 308.6844 86.1291 117.2087 311200.5170 12.0651 12.1495 PRESSURE: 41867500 427.19 -18.9361 -247.274 -18.9361 438.61 -202.722 -247.274 -202.722 186.27 GPRESSURE: 41867500 520.1 -7.03244 -42.9494 122.518 427.841 -239.43 -292.766 -169.614 155.322 PRESSAVG: 41867500 77.8486 -18.2634 22.6304 -18.2634 -33.8135 -55.4533 22.6304 -55.4533 -8.31092 GPRESSAVG: 41867500 78.0723 -19.8249 23.886 -18.3677 -35.8001 -57.2539 19.7162 -55.1888 -8.93332 TIMING: 41867500 CPU: 6325.36, 0.00907911/step Wall: 6325.36, 0.00907911/step, 20.51 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41867500 1847.1601 10395.1148 6880.2631 85.9331 -68166.1161 -276.8290 0.0000 0.0000 22065.4837 -27168.9902 311.8185 -49234.4739 -26998.4442 309.2931 350.6902 367.7541 309944.7717 11.9081 11.1130 LDB: ============= START OF LOAD BALANCING ============== 6329.13 LDB: ============== END OF LOAD BALANCING =============== 6329.13 LDB: =============== DONE WITH MIGRATION ================ 6329.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6329.49 LDB: Largest compute 2942 load 0.039967 is 13.2% of average load 0.302763 LDB: Average compute 0.011356 is 3.8% of average load 0.302763 LDB: TIME 6329.49 LOAD: AVG 0.302763 MAX 0.322791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6329.49 LOAD: AVG 0.302763 MAX 0.322791 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6329.49 LOAD: AVG 0.302763 MAX 0.320189 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6329.5 LDB: =============== DONE WITH MIGRATION ================ 6329.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 41868000 -83.2253 -50.3571 72.1973 -50.3571 -226.238 -372.643 72.1973 -372.643 -8.79923 GPRESSURE: 41868000 20.7467 -94.7136 139.582 -63.613 -180.348 -408.851 134.935 -259.134 -147.062 PRESSAVG: 41868000 30.3669 -21.2786 -30.0452 -21.2786 37.4879 -39.0584 -30.0452 -39.0584 -5.09075 GPRESSAVG: 41868000 30.5155 -22.7454 -29.5962 -22.2795 37.2231 -38.7832 -29.5122 -37.5045 -5.41675 TIMING: 41868000 CPU: 6329.88, 0.00904077/step Wall: 6329.88, 0.00904078/step, 20.4221 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41868000 1908.3158 10382.7890 6893.6065 82.2513 -67739.2380 -515.0877 0.0000 0.0000 22007.3557 -26980.0074 310.9971 -48987.3632 -26811.0726 311.1213 -106.0877 -102.2211 311484.5754 20.9214 20.7740 PRESSURE: 41868500 8.99625 -65.9383 -124.702 -65.9383 -51.7885 -316.918 -124.702 -316.918 396.446 GPRESSURE: 41868500 73.6388 7.56966 0.494547 -196.569 -33.6046 -375.027 -197.658 -403.106 377.651 PRESSAVG: 41868500 67.3542 -8.25614 1.89853 -8.25614 -76.8657 -14.0288 1.89853 -14.0288 0.714488 GPRESSAVG: 41868500 68.7244 -7.48288 1.71091 -9.55545 -74.6233 -13.0343 1.75942 -16.6736 -1.17251 TIMING: 41868500 CPU: 6334.43, 0.00909311/step Wall: 6334.43, 0.00909311/step, 20.5391 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41868500 1883.8449 10322.2177 6913.9576 93.4969 -67965.1741 -581.5659 0.0000 0.0000 21895.9771 -27437.2458 309.4231 -49333.2229 -27268.0409 311.0261 117.8845 139.2283 309338.8786 -2.9323 -2.3571 PRESSURE: 41869000 12.1495 -197.157 -3.19822 -197.157 -713.644 150.748 -3.19822 150.748 -7.3157 GPRESSURE: 41869000 -182.896 -102.024 109.188 -161.494 -510.514 119.95 56.0072 143.424 84.5842 PRESSAVG: 41869000 83.9335 -15.256 -0.362926 -15.256 -33.7171 27.7491 -0.362926 27.7491 1.47684 GPRESSAVG: 41869000 82.7096 -14.6594 1.79444 -13.4525 -32.2184 27.9009 -0.01802 25.7379 2.7356 TIMING: 41869000 CPU: 6338.97, 0.00908363/step Wall: 6338.97, 0.00908363/step, 20.5164 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41869000 1867.9098 10295.4358 6891.0048 90.0448 -67737.8288 -557.3869 0.0000 0.0000 21846.4307 -27304.3897 308.7229 -49150.8204 -27130.3082 309.2617 -236.2701 -202.9418 310677.3623 17.2311 17.7423 LDB: ============= START OF LOAD BALANCING ============== 6343.65 LDB: ============== END OF LOAD BALANCING =============== 6343.65 LDB: =============== DONE WITH MIGRATION ================ 6343.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6344.01 LDB: Largest compute 90 load 0.038491 is 12.7% of average load 0.301932 LDB: Average compute 0.011343 is 3.8% of average load 0.301932 LDB: TIME 6344.01 LOAD: AVG 0.301932 MAX 0.329123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6344.01 LOAD: AVG 0.301932 MAX 0.329123 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6344.02 LOAD: AVG 0.301932 MAX 0.319726 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6344.02 LDB: =============== DONE WITH MIGRATION ================ 6344.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 41869500 -501.562 180.054 145.679 180.054 -27.0747 388.283 145.679 388.283 -29.882 GPRESSURE: 41869500 -386.947 227.992 203.959 184.083 -78.8017 438.747 177.523 329.71 -52.7714 PRESSAVG: 41869500 21.4274 2.66881 -43.8255 2.66881 -14.6992 -34.503 -43.8255 -34.503 -28.7025 GPRESSAVG: 41869500 23.6675 2.62449 -44.9807 4.25678 -14.397 -34.8755 -44.1563 -35.5848 -29.438 TIMING: 41869500 CPU: 6343.52, 0.00908908/step Wall: 6343.52, 0.00908908/step, 20.5274 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41869500 1935.4201 10403.0509 6914.7155 80.3177 -67888.8225 -561.4113 0.0000 0.0000 21865.0525 -27251.6771 308.9861 -49116.7297 -27077.6436 309.7609 -186.1730 -172.8400 309552.5468 -7.3248 -6.7225 WRITING COORDINATES TO DCD FILE AT STEP 41870000 WRITING COORDINATES TO RESTART FILE AT STEP 41870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41870000 654.003 199.793 -277.162 199.793 200.748 -396.548 -277.162 -396.548 860.761 GPRESSURE: 41870000 573.665 155.148 -313.799 47.4243 170.924 -279.448 -117.819 -422.727 924.754 PRESSAVG: 41870000 56.9302 -44.7408 -60.9049 -44.7408 -34.2628 -1.32165 -60.9049 -1.32165 15.6498 GPRESSAVG: 41870000 55.2169 -44.9354 -60.896 -43.7282 -35.5747 -0.523258 -59.2778 -0.0447639 17.4828 TIMING: 41870000 CPU: 6348.07, 0.00910764/step Wall: 6348.07, 0.00910764/step, 20.5681 hours remaining, 3689.804688 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: 41870000 1824.9053 10360.8091 6967.9458 85.1929 -67684.7496 -596.6904 0.0000 0.0000 21895.3682 -27147.2188 309.4145 -49042.5870 -26965.4671 310.6528 571.8375 556.4476 310321.2839 12.7724 12.3750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41870000 PRESSURE: 41870500 -487.315 285.299 -53.0436 285.299 -606.944 248.044 -53.0436 248.044 323.082 GPRESSURE: 41870500 -329.063 65.373 48.8669 357.319 -437.902 176.702 -62.1443 58.19 28.201 PRESSAVG: 41870500 19.3136 -58.8279 -6.45817 -58.8279 31.938 -42.568 -6.45817 -42.568 39.2483 GPRESSAVG: 41870500 18.8253 -58.8813 -6.82562 -62.3049 32.0354 -44.1915 -8.04504 -44.2281 38.2952 TIMING: 41870500 CPU: 6352.57, 0.00900198/step Wall: 6352.57, 0.00900198/step, 20.3282 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41870500 1881.2964 10392.4060 6936.7584 88.6283 -67798.9478 -677.1800 0.0000 0.0000 21914.9986 -27262.0401 309.6919 -49177.0388 -27098.6216 309.8383 -257.0590 -246.2548 310152.7162 30.1667 29.7186 LDB: ============= START OF LOAD BALANCING ============== 6358.17 LDB: ============== END OF LOAD BALANCING =============== 6358.17 LDB: =============== DONE WITH MIGRATION ================ 6358.18 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6358.54 LDB: Largest compute 137 load 0.037722 is 12.6% of average load 0.300249 LDB: Average compute 0.011311 is 3.8% of average load 0.300249 LDB: TIME 6358.54 LOAD: AVG 0.300249 MAX 0.324481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6358.54 LOAD: AVG 0.300249 MAX 0.324481 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6358.54 LOAD: AVG 0.300249 MAX 0.31816 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6358.55 LDB: =============== DONE WITH MIGRATION ================ 6358.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 41871000 383.807 -322.53 252.124 -322.53 273.348 -316.61 252.124 -316.61 119.944 GPRESSURE: 41871000 315.327 -360.9 260.297 -281.264 254.703 -368.741 169.001 -262.556 188.104 PRESSAVG: 41871000 0.240208 -55.793 38.1279 -55.793 -20.199 76.2944 38.1279 76.2944 5.61104 GPRESSAVG: 41871000 -0.362089 -55.4524 37.8494 -55.8035 -19.8594 76.6246 39.0887 76.577 6.00956 TIMING: 41871000 CPU: 6357.14, 0.00913118/step Wall: 6357.14, 0.00913118/step, 20.6187 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41871000 1846.1385 10258.8786 6897.2125 104.6379 -67646.8270 -542.8469 0.0000 0.0000 21903.7011 -27179.1054 309.5323 -49082.8065 -27004.6895 309.6163 259.0331 252.7115 311853.5812 -4.7826 -4.7373 PRESSURE: 41871500 436.599 158.037 -154.511 158.037 196.094 127.896 -154.511 127.896 206.199 GPRESSURE: 41871500 383.288 120.462 -223.991 4.44833 365.471 58.0723 -112.126 87.5858 110.228 PRESSAVG: 41871500 20.3117 32.9041 -12.6977 32.9041 -45.1372 51.9702 -12.6977 51.9702 14.3882 GPRESSAVG: 41871500 20.141 34.9225 -12.4683 32.5662 -46.1536 52.222 -12.9905 52.1967 15.8051 TIMING: 41871500 CPU: 6361.65, 0.00902873/step Wall: 6361.65, 0.00902873/step, 20.3861 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41871500 1876.6884 10363.1212 6884.9292 86.5792 -67583.5747 -727.1719 0.0000 0.0000 21804.9390 -27294.4896 308.1366 -49099.4285 -27121.5355 309.8210 279.6310 286.3288 310232.0617 -3.4791 -3.4025 PRESSURE: 41872000 -357.582 107.808 55.6284 107.808 -564.017 -537.1 55.6284 -537.1 102.171 GPRESSURE: 41872000 -287.78 34.5688 69.774 150.952 -665.55 -445.988 -39.7677 -452.47 216.766 PRESSAVG: 41872000 -12.2293 -31.2127 24.6829 -31.2127 -16.6694 -4.79877 24.6829 -4.79877 7.7645 GPRESSAVG: 41872000 -11.7857 -31.5319 23.4752 -28.6096 -16.7819 -2.65868 25.599 -3.66496 7.56433 TIMING: 41872000 CPU: 6366.18, 0.00905777/step Wall: 6366.18, 0.00905777/step, 20.4504 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41872000 1848.0982 10398.6094 6919.1078 81.7205 -67676.5012 -694.2527 0.0000 0.0000 21840.6394 -27282.5786 308.6411 -49123.2180 -27112.8148 309.8606 -273.1424 -245.5217 310013.7010 -7.0447 -7.0011 PRESSURE: 41872500 98.237 -30.4216 74.017 -30.4216 -24.0152 -167.855 74.017 -167.855 292.963 GPRESSURE: 41872500 61.9612 3.8341 -37.9471 78.6744 -70.4396 -189.184 -10.0403 -122.477 393.751 PRESSAVG: 41872500 -47.4159 -8.10979 2.01153 -8.10979 -11.405 -56.6733 2.01153 -56.6733 2.15641 GPRESSAVG: 41872500 -47.5392 -8.53775 4.36239 -8.41985 -10.7776 -58.1474 0.119436 -56.2971 2.87291 TIMING: 41872500 CPU: 6370.68, 0.009/step Wall: 6370.68, 0.009/step, 20.3187 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41872500 1834.1941 10417.3241 6862.7523 87.7843 -67449.4495 -597.4016 0.0000 0.0000 21947.0997 -26897.6967 310.1455 -48844.7964 -26726.2009 309.9843 122.3949 128.4243 312470.3622 -18.8882 -18.4813 LDB: ============= START OF LOAD BALANCING ============== 6372.63 LDB: ============== END OF LOAD BALANCING =============== 6372.63 LDB: =============== DONE WITH MIGRATION ================ 6372.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6372.98 LDB: Largest compute 96 load 0.038562 is 12.8% of average load 0.300245 LDB: Average compute 0.011316 is 3.8% of average load 0.300245 LDB: TIME 6372.99 LOAD: AVG 0.300245 MAX 0.322644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6372.99 LOAD: AVG 0.300245 MAX 0.322644 PROXIES: TOTAL 1110 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6372.99 LOAD: AVG 0.300245 MAX 0.316827 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6372.99 LDB: =============== DONE WITH MIGRATION ================ 6372.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 41873000 133.27 -403.909 -64.7706 -403.909 -396.131 60.0352 -64.7706 60.0352 -528.052 GPRESSURE: 41873000 175.851 -409.433 12.0369 -424.643 -162.979 94.6354 -17.9406 92.7705 -748.218 PRESSAVG: 41873000 -2.96497 -57.2287 20.8008 -57.2287 -25.267 24.7662 20.8008 24.7662 -26.7185 GPRESSAVG: 41873000 -3.23622 -56.8993 19.0067 -57.3935 -23.8076 22.9139 19.8231 25.5073 -26.7422 TIMING: 41873000 CPU: 6375.18, 0.00900507/step Wall: 6375.18, 0.00900506/step, 20.3289 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41873000 1937.4943 10384.7341 6862.2046 83.3489 -67890.6702 -531.1493 0.0000 0.0000 22039.0128 -27115.0248 311.4444 -49154.0376 -26940.6802 310.7475 -263.6378 -245.1153 311917.7604 -18.3168 -17.9287 PRESSURE: 41873500 -183.796 -45.7539 -215.199 -45.7539 98.5777 528.579 -215.199 528.579 432.289 GPRESSURE: 41873500 -151.692 -32.4298 -431.922 -99.9114 181.87 572.761 -258.041 488.577 465.252 PRESSAVG: 41873500 36.0536 -66.5817 29.3745 -66.5817 -62.7964 27.3183 29.3745 27.3183 5.64872 GPRESSAVG: 41873500 37.2693 -67.8342 29.1177 -68.6981 -64.5458 28.6222 29.6398 26.4225 4.54695 TIMING: 41873500 CPU: 6379.71, 0.00905119/step Wall: 6379.71, 0.0090512/step, 20.4318 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41873500 1878.9338 10323.0737 6819.5955 80.2441 -67625.3349 -826.9911 0.0000 0.0000 21921.6197 -27428.8593 309.7855 -49350.4790 -27248.5243 310.0723 115.6902 165.1434 311193.6005 -7.0314 -7.5765 PRESSURE: 41874000 305.168 -153.422 69.5592 -153.422 268.786 122.504 69.5592 122.504 361.781 GPRESSURE: 41874000 296.891 -200.393 91.4703 -136.239 336.277 101.03 173.652 -12.7182 398.747 PRESSAVG: 41874000 20.403 -86.1455 -0.179864 -86.1455 -28.6463 -9.12394 -0.179864 -9.12394 -8.23652 GPRESSAVG: 41874000 22.7243 -84.886 1.54405 -88.7703 -28.2339 -11.5406 1.13821 -8.44372 -8.71793 TIMING: 41874000 CPU: 6384.23, 0.00903293/step Wall: 6384.23, 0.00903293/step, 20.3893 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41874000 1827.6569 10327.4065 6887.3724 88.5434 -67825.0108 -514.7949 0.0000 0.0000 21808.0430 -27400.7835 308.1805 -49208.8265 -27247.2498 308.8042 311.9113 343.9719 311153.0448 -5.4933 -4.7425 LDB: ============= START OF LOAD BALANCING ============== 6387.08 LDB: ============== END OF LOAD BALANCING =============== 6387.08 LDB: =============== DONE WITH MIGRATION ================ 6387.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6387.44 LDB: Largest compute 2506 load 0.037019 is 12.2% of average load 0.302406 LDB: Average compute 0.011353 is 3.8% of average load 0.302406 LDB: TIME 6387.45 LOAD: AVG 0.302406 MAX 0.328373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6387.45 LOAD: AVG 0.302406 MAX 0.328373 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6387.45 LOAD: AVG 0.302406 MAX 0.320004 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6387.45 LDB: =============== DONE WITH MIGRATION ================ 6387.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 41874500 407.585 -0.0218702 -209.938 -0.0218702 79.5173 -338.318 -209.938 -338.318 260.023 GPRESSURE: 41874500 421.181 264.499 -349.517 -146.716 188.43 -315.133 47.8958 -305.13 254.646 PRESSAVG: 41874500 2.90995 -60.4641 -68.4294 -60.4641 14.4127 -39.172 -68.4294 -39.172 -25.8343 GPRESSAVG: 41874500 2.7463 -60.3061 -68.7295 -59.0273 13.9706 -37.9973 -67.2102 -36.828 -25.8567 TIMING: 41874500 CPU: 6388.75, 0.00904252/step Wall: 6388.75, 0.00904252/step, 20.4097 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41874500 1819.9396 10198.9256 6890.0391 83.2570 -67781.3683 -573.6156 0.0000 0.0000 21837.6498 -27525.1728 308.5989 -49362.8226 -27350.5738 308.5076 249.0417 288.0858 310694.9302 -2.8372 -3.0466 WRITING COORDINATES TO DCD FILE AT STEP 41875000 WRITING COORDINATES TO RESTART FILE AT STEP 41875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41875000 24.4238 9.56752 -76.0857 9.56752 1194.17 163.374 -76.0857 163.374 78.634 GPRESSURE: 41875000 19.1795 -72.5271 -41.4518 -61.3138 1109.76 117.983 -174.565 160.489 224.94 PRESSAVG: 41875000 -26.7895 -82.7247 5.14643 -82.7247 -39.6679 12.3671 5.14643 12.3671 32.8832 GPRESSAVG: 41875000 -27.6461 -82.9283 5.10304 -83.4088 -40.0807 14.5824 7.16265 11.8229 34.0299 TIMING: 41875000 CPU: 6393.33, 0.00915592/step Wall: 6393.33, 0.00915592/step, 20.6644 hours remaining, 3689.804688 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: 41875000 1842.0611 10313.6838 6902.3085 81.2133 -67907.3653 -390.8965 0.0000 0.0000 22026.5628 -27132.4323 311.2685 -49158.9952 -26957.3404 309.7406 432.4098 451.2925 310997.9571 -11.1914 -11.2323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41875000 PRESSURE: 41875500 -283.312 405.802 -381.638 405.802 -139.228 150.435 -381.638 150.435 -11.1486 GPRESSURE: 41875500 -239.791 247.183 -390.108 494.26 -81.5979 160.668 -208.556 -18.59 11.9685 PRESSAVG: 41875500 -26.3013 -59.6675 6.2397 -59.6675 32.7918 -23.0687 6.2397 -23.0687 42.5669 GPRESSAVG: 41875500 -28.9746 -60.1774 7.23649 -60.4493 33.6493 -24.34 2.62657 -24.2879 42.2941 TIMING: 41875500 CPU: 6397.84, 0.00903868/step Wall: 6397.84, 0.00903867/step, 20.3985 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41875500 1890.7892 10330.4529 6860.6511 85.2806 -67662.0189 -646.0584 0.0000 0.0000 21986.3728 -27154.5307 310.7005 -49140.9035 -26983.0505 310.4917 -144.5630 -103.1401 310447.0538 16.3525 15.6563 LDB: ============= START OF LOAD BALANCING ============== 6401.6 LDB: ============== END OF LOAD BALANCING =============== 6401.6 LDB: =============== DONE WITH MIGRATION ================ 6401.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6401.97 LDB: Largest compute 2506 load 0.038072 is 12.6% of average load 0.301702 LDB: Average compute 0.011341 is 3.8% of average load 0.301702 LDB: TIME 6401.97 LOAD: AVG 0.301702 MAX 0.329346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6401.98 LOAD: AVG 0.301702 MAX 0.329346 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6401.98 LOAD: AVG 0.301702 MAX 0.319375 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6401.98 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6401.98 PRESSURE: 41876000 -346.171 -168.784 532.42 -168.784 -312.092 138.448 532.42 138.448 6.45823 GPRESSURE: 41876000 -377.778 -246.17 603.675 -242.831 -289.931 233.059 453.152 37.059 128.125 PRESSAVG: 41876000 32.4786 -71.8334 -16.0535 -71.8334 -67.1384 -8.77923 -16.0535 -8.77923 -0.110885 GPRESSAVG: 41876000 32.8008 -69.9736 -15.3206 -73.2535 -69.3939 -8.88986 -15.856 -7.85232 0.324433 TIMING: 41876000 CPU: 6402.36, 0.00902619/step Wall: 6402.36, 0.00902619/step, 20.3691 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41876000 1882.5787 10337.2736 6874.8345 80.7375 -67694.7090 -599.6446 0.0000 0.0000 22191.6840 -26927.2452 313.6019 -49118.9292 -26742.4095 310.7419 -217.2682 -179.8612 311688.6460 -11.5902 -12.0895 PRESSURE: 41876500 170.2 39.7994 157.867 39.7994 182.42 -71.1765 157.867 -71.1765 -199.763 GPRESSURE: 41876500 -38.9783 280.08 140.919 63.5947 345.207 -183.713 137.491 -71.184 -73.2502 PRESSAVG: 41876500 14.1666 -53.7168 67.6883 -53.7168 -52.0819 5.22739 67.6883 5.22739 -11.862 GPRESSAVG: 41876500 14.2565 -53.3518 64.824 -52.1838 -52.0058 5.51444 67.3994 3.52191 -11.8227 TIMING: 41876500 CPU: 6406.82, 0.00891795/step Wall: 6406.82, 0.00891795/step, 20.1236 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41876500 1837.3893 10270.3382 6828.6143 85.3192 -67623.8843 -637.9984 0.0000 0.0000 22035.6133 -27204.6084 311.3964 -49240.2218 -27032.4938 310.9581 50.9525 77.6595 310775.8913 -16.5925 -16.5240 PRESSURE: 41877000 328.795 -10.7737 -332.166 -10.7737 166.034 -291.885 -332.166 -291.885 -768.744 GPRESSURE: 41877000 339.312 -53.9292 -326.868 -2.40776 228.862 -174.663 -378.719 -295.553 -802.704 PRESSAVG: 41877000 12.0166 -32.5115 39.919 -32.5115 44.3514 -34.5805 39.919 -34.5805 30.3778 GPRESSAVG: 41877000 13.3094 -31.8351 39.5278 -33.261 42.2533 -35.9202 41.6709 -32.3067 31.8412 TIMING: 41877000 CPU: 6411.28, 0.00892433/step Wall: 6411.28, 0.00892433/step, 20.1367 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41877000 1907.9332 10342.7216 6873.1509 76.4793 -67843.2145 -493.6278 0.0000 0.0000 21957.9391 -27178.6182 310.2987 -49136.5573 -26999.6921 310.3309 -91.3052 -78.1764 310952.0780 28.9153 29.1347 LDB: ============= START OF LOAD BALANCING ============== 6415.88 LDB: ============== END OF LOAD BALANCING =============== 6415.88 LDB: =============== DONE WITH MIGRATION ================ 6415.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6416.24 LDB: Largest compute 98 load 0.039758 is 13.2% of average load 0.300295 LDB: Average compute 0.011331 is 3.8% of average load 0.300295 LDB: TIME 6416.24 LOAD: AVG 0.300295 MAX 0.331938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6416.24 LOAD: AVG 0.300295 MAX 0.331938 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6416.25 LOAD: AVG 0.300295 MAX 0.318006 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6416.25 LDB: =============== DONE WITH MIGRATION ================ 6416.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 41877500 -612.628 74.7332 186.129 74.7332 318.058 -171.352 186.129 -171.352 -811.186 GPRESSURE: 41877500 -388.69 75.2956 157.75 -16.628 116.513 -218.456 258.026 42.7653 -790.255 PRESSAVG: 41877500 -76.2563 -53.8764 -26.6929 -53.8764 18.7972 0.0940324 -26.6929 0.0940324 32.0488 GPRESSAVG: 41877500 -75.4947 -52.6154 -25.9295 -54.453 18.1896 -1.44358 -26.4417 -1.59387 31.1665 TIMING: 41877500 CPU: 6415.74, 0.00891716/step Wall: 6415.74, 0.00891716/step, 20.1193 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41877500 1863.9203 10497.9166 6891.7136 97.3886 -67766.9875 -667.5785 0.0000 0.0000 21998.0474 -27085.5794 310.8655 -49083.6268 -26919.9679 310.5675 -368.5851 -354.1439 311133.4867 -8.4701 -8.7129 PRESSURE: 41878000 62.6762 329.12 51.4896 329.12 509.145 113.125 51.4896 113.125 195.255 GPRESSURE: 41878000 117.973 196.661 45.3091 143.823 471.413 167.952 31.1105 210.235 234.854 PRESSAVG: 41878000 -59.2352 -35.3021 16.8351 -35.3021 53.0673 -1.2134 16.8351 -1.2134 9.05992 GPRESSAVG: 41878000 -60.1616 -34.5377 18.0405 -35.5337 53.1659 -0.851656 15.9336 -2.09778 10.9296 TIMING: 41878000 CPU: 6420.21, 0.00894327/step Wall: 6420.21, 0.00894327/step, 20.177 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41878000 1920.3179 10415.1552 6904.8906 79.1173 -68141.7803 -369.6400 0.0000 0.0000 22113.5823 -27078.3570 312.4982 -49191.9394 -26916.6001 311.1460 255.6922 274.7465 310696.3059 0.9640 1.3113 PRESSURE: 41878500 407.286 -231.579 259.023 -231.579 -364.452 -97.8921 259.023 -97.8921 -91.719 GPRESSURE: 41878500 427.039 -123.085 198.607 -165.631 -406.908 -28.5572 306.588 73.5116 -28.8035 PRESSAVG: 41878500 -32.4749 -13.0516 -87.5312 -13.0516 -19.9054 -15.7481 -87.5312 -15.7481 -0.429836 GPRESSAVG: 41878500 -33.7039 -11.5208 -86.8464 -13.0361 -18.9435 -12.2757 -90.2541 -15.909 -1.32736 TIMING: 41878500 CPU: 6424.66, 0.0089106/step Wall: 6424.66, 0.0089106/step, 20.1021 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41878500 1821.6847 10440.4625 6854.9278 84.8511 -67922.7289 -620.8408 0.0000 0.0000 22139.6853 -27201.9584 312.8671 -49341.6436 -27029.5784 311.1127 -16.2952 -2.8907 311047.1138 -17.6034 -17.9916 LDB: ============= START OF LOAD BALANCING ============== 6430.17 LDB: ============== END OF LOAD BALANCING =============== 6430.17 LDB: =============== DONE WITH MIGRATION ================ 6430.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6430.53 LDB: Largest compute 100 load 0.038034 is 12.6% of average load 0.301920 LDB: Average compute 0.011339 is 3.8% of average load 0.301920 LDB: TIME 6430.54 LOAD: AVG 0.30192 MAX 0.325184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6430.54 LOAD: AVG 0.30192 MAX 0.325184 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6430.54 LOAD: AVG 0.30192 MAX 0.319411 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6430.54 LDB: =============== DONE WITH MIGRATION ================ 6430.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41879000 75.6882 -44.3745 -99.2893 -44.3745 231.154 -35.6531 -99.2893 -35.6531 -441.357 GPRESSURE: 41879000 139.638 26.5206 -1.41905 -113.909 225.843 7.39714 -184.082 -124.878 -482.043 PRESSAVG: 41879000 12.0683 0.392531 24.4466 0.392531 -15.5414 17.4711 24.4466 17.4711 20.5717 GPRESSAVG: 41879000 15.4259 -2.43473 25.2853 -0.0658033 -15.5258 14.7716 25.0524 15.7154 18.7869 TIMING: 41879000 CPU: 6429.13, 0.00893985/step Wall: 6429.13, 0.00893985/step, 20.1668 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41879000 1923.7769 10354.9414 6878.9251 80.4237 -67887.8253 -631.2716 0.0000 0.0000 22078.8629 -27202.1668 312.0076 -49281.0298 -27016.2010 311.1576 -44.8380 -38.8538 311254.9563 5.6996 6.2290 PRESSURE: 41879500 -147.294 -171.64 -182.313 -171.64 357.357 250.941 -182.313 250.941 85.0624 GPRESSURE: 41879500 -85.2605 -205.957 -92.2765 -213.339 204.022 208.776 -65.5542 236.054 218.199 PRESSAVG: 41879500 -3.36604 19.5904 10.843 19.5904 -0.59931 -70.9892 10.843 -70.9892 11.9985 GPRESSAVG: 41879500 -3.16913 19.823 11.2984 20.2007 0.762228 -72.0102 7.6681 -70.922 12.7678 TIMING: 41879500 CPU: 6433.6, 0.00892547/step Wall: 6433.6, 0.00892547/step, 20.1331 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41879500 1842.9156 10384.5317 6913.4125 83.6142 -67508.2747 -911.8008 0.0000 0.0000 22149.1950 -27046.4065 313.0015 -49195.6015 -26871.3910 311.2387 98.3752 112.3200 312181.1827 2.6777 3.4536 WRITING COORDINATES TO DCD FILE AT STEP 41880000 WRITING COORDINATES TO RESTART FILE AT STEP 41880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41880000 345.371 -280.711 149.344 -280.711 732.499 -9.24638 149.344 -9.24638 543.994 GPRESSURE: 41880000 549.178 -160.015 143.952 -126.993 669.628 -49.1031 61.1443 -89.5853 504.53 PRESSAVG: 41880000 -28.8929 -29.5312 -46.7772 -29.5312 35.7075 -32.6275 -46.7772 -32.6275 20.142 GPRESSAVG: 41880000 -25.7276 -28.9395 -46.7117 -30.2042 34.9451 -34.1243 -46.906 -33.8245 19.3932 TIMING: 41880000 CPU: 6438.06, 0.00892133/step Wall: 6438.06, 0.00892133/step, 20.1226 hours remaining, 3689.804688 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: 41880000 1862.5023 10378.1159 6894.0441 86.4415 -67824.0954 -535.7640 0.0000 0.0000 22009.1099 -27129.6459 311.0218 -49138.7557 -26964.9684 311.2561 540.6214 574.4452 310918.3092 8.9855 9.5369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41880000 PRESSURE: 41880500 375.621 -100.813 -87.3726 -100.813 -450.452 -385.86 -87.3726 -385.86 54.7084 GPRESSURE: 41880500 421.379 -356.945 -109.071 -95.6697 -436.595 -566.497 -284.787 -468.254 76.0561 PRESSAVG: 41880500 10.2525 1.75552 -95.4469 1.75552 -48.6421 44.8604 -95.4469 44.8604 24.4708 GPRESSAVG: 41880500 8.71091 0.856218 -96.3663 2.29866 -48.8375 42.7748 -93.9512 44.6391 26.2438 TIMING: 41880500 CPU: 6442.54, 0.0089582/step Wall: 6442.54, 0.00895819/step, 20.2045 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41880500 1817.9513 10329.3598 6923.6707 84.9323 -67761.9939 -660.5937 0.0000 0.0000 21793.6687 -27473.0049 307.9773 -49266.6736 -27303.1554 310.0571 -6.7075 20.2800 311979.0348 -4.6396 -4.6276 LDB: ============= START OF LOAD BALANCING ============== 6444.49 LDB: ============== END OF LOAD BALANCING =============== 6444.49 LDB: =============== DONE WITH MIGRATION ================ 6444.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6444.86 LDB: Largest compute 98 load 0.037256 is 12.4% of average load 0.301039 LDB: Average compute 0.011317 is 3.8% of average load 0.301039 LDB: TIME 6444.86 LOAD: AVG 0.301039 MAX 0.334528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6444.86 LOAD: AVG 0.301039 MAX 0.334528 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6444.86 LOAD: AVG 0.301039 MAX 0.319069 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6444.87 LDB: =============== DONE WITH MIGRATION ================ 6444.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 41881000 592.754 -143.206 188.47 -143.206 -548.188 -174.974 188.47 -174.974 -166.645 GPRESSURE: 41881000 490.499 -100.924 352.642 -194.269 -460.911 -93.558 56.2119 -363.309 -117.003 PRESSAVG: 41881000 79.6238 37.2054 -51.8033 37.2054 -72.4975 9.13958 -51.8033 9.13958 18.7135 GPRESSAVG: 41881000 78.1706 36.8187 -51.5395 38.0792 -73.3931 9.31545 -51.9761 8.2503 19.0729 TIMING: 41881000 CPU: 6447.02, 0.00896335/step Wall: 6447.02, 0.00896335/step, 20.2149 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41881000 1830.0702 10308.4910 6887.7317 91.5903 -67837.3393 -518.5454 0.0000 0.0000 21795.6576 -27442.3439 308.0054 -49238.0015 -27274.0806 307.7215 -40.6929 -29.1382 311308.7707 8.6132 7.9502 PRESSURE: 41881500 -46.3102 175.125 51.7085 175.125 -355.725 50.9895 51.7085 50.9895 184.285 GPRESSURE: 41881500 -127.589 130.966 18.9086 99.9282 -300.016 218.284 150.956 -78.6925 219.888 PRESSAVG: 41881500 60.1425 -39.7948 -11.4381 -39.7948 -57.7537 -6.73654 -11.4381 -6.73654 17.0711 GPRESSAVG: 41881500 59.7049 -38.6715 -12.158 -38.669 -57.7726 -5.15303 -10.3833 -9.32852 16.6439 TIMING: 41881500 CPU: 6451.5, 0.00897249/step Wall: 6451.5, 0.00897249/step, 20.2342 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41881500 1887.7795 10281.0847 6869.7405 84.9869 -67690.8744 -736.7968 0.0000 0.0000 21863.6422 -27440.4374 308.9662 -49304.0795 -27278.2788 308.9105 -72.5833 -69.2389 310209.3140 6.4866 6.1921 PRESSURE: 41882000 -109.847 78.2295 144.646 78.2295 313.963 -518.023 144.646 -518.023 109.805 GPRESSURE: 41882000 27.3164 62.2755 222.368 -44.3647 427.894 -383.797 135.944 -418.798 -53.0209 PRESSAVG: 41882000 71.2771 -60.3498 -40.2075 -60.3498 -6.45867 17.0974 -40.2075 17.0974 -20.9602 GPRESSAVG: 41882000 73.0018 -60.6961 -38.633 -60.3789 -6.09837 18.3615 -40.632 16.5108 -21.2807 TIMING: 41882000 CPU: 6455.99, 0.0089696/step Wall: 6455.99, 0.0089696/step, 20.2265 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41882000 1882.7757 10359.2597 6901.8334 86.7102 -67867.8434 -404.1876 0.0000 0.0000 21970.5693 -27070.8827 310.4772 -49041.4520 -26897.7293 310.2865 104.6404 134.0633 310353.7691 14.6194 15.2076 LDB: ============= START OF LOAD BALANCING ============== 6458.83 LDB: ============== END OF LOAD BALANCING =============== 6458.83 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6458.83 LDB: ============= START OF LOAD BALANCING ============== 6459.19 LDB: Largest compute 2616 load 0.036538 is 12.1% of average load 0.301715 LDB: Average compute 0.011353 is 3.8% of average load 0.301715 LDB: TIME 6459.19 LOAD: AVG 0.301715 MAX 0.332274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6459.2 LOAD: AVG 0.301715 MAX 0.332274 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6459.2 LOAD: AVG 0.301715 MAX 0.319237 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6459.2 LDB: =============== DONE WITH MIGRATION ================ 6459.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41882500 -76.3395 286.439 -121.13 286.439 -255.178 -21.116 -121.13 -21.116 -238.434 GPRESSURE: 41882500 -13.8815 240.289 11.399 8.54345 -278.36 74.2378 -11.8184 -329.527 -222.576 PRESSAVG: 41882500 6.77328 -40.1934 12.2071 -40.1934 -46.6607 41.8222 12.2071 41.8222 8.89134 GPRESSAVG: 41882500 6.88462 -39.6079 12.2692 -39.9839 -47.9134 43.0124 14.2785 40.9348 9.82476 TIMING: 41882500 CPU: 6460.47, 0.0089606/step Wall: 6460.47, 0.0089606/step, 20.2049 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41882500 1903.6430 10381.2306 6908.1873 83.4500 -67618.9270 -755.6159 0.0000 0.0000 22114.2978 -26983.7342 312.5083 -49098.0320 -26806.4058 311.1971 -189.9840 -171.6059 311340.1815 -10.3320 -10.4013 PRESSURE: 41883000 407.732 -44.3223 405.717 -44.3223 43.4467 260.529 405.717 260.529 513.339 GPRESSURE: 41883000 437.663 -145.91 184.434 53.3223 62.8591 450.417 349.133 90.3129 563.152 PRESSAVG: 41883000 -16.3283 38.1928 -56.2178 38.1928 -15.2869 45.2304 -56.2178 45.2304 0.0827177 GPRESSAVG: 41883000 -16.0353 38.248 -55.9954 38.2485 -14.7728 44.1106 -54.1261 45.0233 0.204389 TIMING: 41883000 CPU: 6464.97, 0.00899985/step Wall: 6464.97, 0.00899985/step, 20.2922 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41883000 1835.8676 10404.4955 6867.5310 92.2838 -67896.7382 -594.5995 0.0000 0.0000 21907.5880 -27383.5718 309.5872 -49291.1599 -27215.4608 310.4980 321.5059 354.5579 310718.6658 -10.5108 -10.2012 PRESSURE: 41883500 -393.155 273.058 -215.002 273.058 79.707 -271.431 -215.002 -271.431 -224.016 GPRESSURE: 41883500 -351.309 254.291 -30.2795 131.032 64.9788 -175.476 -132.152 2.43739 -212.772 PRESSAVG: 41883500 -30.4842 57.8512 16.6749 57.8512 -25.4958 2.38982 16.6749 2.38982 3.42184 GPRESSAVG: 41883500 -30.4117 57.1317 17.5604 57.501 -25.0945 0.909629 18.4563 4.3862 4.01613 TIMING: 41883500 CPU: 6469.44, 0.00893416/step Wall: 6469.44, 0.00893417/step, 20.1428 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41883500 1893.7694 10256.3015 6896.2911 93.8448 -68043.7999 -488.4134 0.0000 0.0000 21939.6864 -27452.3201 310.0408 -49392.0065 -27287.6040 309.2158 -179.1546 -166.3674 309891.4500 -17.5194 -17.1634 LDB: ============= START OF LOAD BALANCING ============== 6473.17 LDB: ============== END OF LOAD BALANCING =============== 6473.17 LDB: =============== DONE WITH MIGRATION ================ 6473.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6473.53 LDB: Largest compute 2492 load 0.037588 is 12.6% of average load 0.299294 LDB: Average compute 0.011276 is 3.8% of average load 0.299294 LDB: TIME 6473.53 LOAD: AVG 0.299294 MAX 0.326002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6473.53 LOAD: AVG 0.299294 MAX 0.326002 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6473.54 LOAD: AVG 0.299294 MAX 0.317063 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6473.54 LDB: =============== DONE WITH MIGRATION ================ 6473.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41884000 59.8096 -450.864 197.298 -450.864 -9.55417 -256.738 197.298 -256.738 326.395 GPRESSURE: 41884000 34.7418 -439.416 95.1027 -370.272 96.4364 -201.151 214.632 -121.281 283.294 PRESSAVG: 41884000 12.8947 -38.362 16.284 -38.362 -9.90865 73.0572 16.284 73.0572 -13.8186 GPRESSAVG: 41884000 13.0432 -39.0971 17.2839 -37.5348 -8.61397 72.4523 16.8562 71.6024 -14.5339 TIMING: 41884000 CPU: 6473.92, 0.00897237/step Wall: 6473.92, 0.00897237/step, 20.2277 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41884000 1825.2127 10335.8222 6824.2459 88.5020 -67857.3661 -551.8028 0.0000 0.0000 22255.6417 -27079.7444 314.5057 -49335.3861 -26908.5499 310.5557 125.5502 138.1575 311127.0638 -3.6108 -3.3682 PRESSURE: 41884500 554.748 351.557 64.5045 351.557 -231.384 -120.048 64.5045 -120.048 -245.431 GPRESSURE: 41884500 499.716 428.928 121.126 252.274 -136.501 -149.759 100.603 43.5181 -241.776 PRESSAVG: 41884500 68.7955 -54.8312 -12.9392 -54.8312 -22.1303 -27.598 -12.9392 -27.598 12.8805 GPRESSAVG: 41884500 69.0854 -53.5114 -14.3046 -54.1155 -21.9629 -27.6914 -12.1618 -26.8903 13.8578 TIMING: 41884500 CPU: 6478.39, 0.00894242/step Wall: 6478.39, 0.00894242/step, 20.1589 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41884500 1875.0066 10570.5810 6915.1861 81.2944 -67750.4217 -770.8736 0.0000 0.0000 22033.9343 -27045.2929 311.3727 -49079.2272 -26874.7904 311.4950 25.9776 40.4797 311845.1897 19.8485 20.3268 WRITING COORDINATES TO DCD FILE AT STEP 41885000 WRITING COORDINATES TO RESTART FILE AT STEP 41885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41885000 46.9202 120.656 32.6931 120.656 -118.091 482.173 32.6931 482.173 321.769 GPRESSURE: 41885000 137.496 59.0131 2.72369 96.2252 -137.718 518.898 133.085 405.014 355.46 PRESSAVG: 41885000 10.0813 -39.9731 23.1708 -39.9731 -6.72602 -26.1038 23.1708 -26.1038 8.2043 GPRESSAVG: 41885000 10.5181 -39.2816 24.8852 -42.8227 -6.99591 -26.5279 20.9639 -26.8724 9.49187 TIMING: 41885000 CPU: 6482.88, 0.00896793/step Wall: 6482.88, 0.00896793/step, 20.2152 hours remaining, 3689.804688 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: 41885000 1874.9674 10271.2241 6873.8937 80.5408 -67725.5311 -619.4982 0.0000 0.0000 21978.6247 -27265.7786 310.5910 -49244.4034 -27094.7876 310.0969 83.5328 118.4128 311420.2794 3.8532 4.3380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41885000 LDB: ============= START OF LOAD BALANCING ============== 6487.51 LDB: ============== END OF LOAD BALANCING =============== 6487.51 LDB: =============== DONE WITH MIGRATION ================ 6487.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6487.87 LDB: Largest compute 100 load 0.037367 is 12.4% of average load 0.301542 LDB: Average compute 0.011349 is 3.8% of average load 0.301542 LDB: TIME 6487.88 LOAD: AVG 0.301542 MAX 0.326222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6487.88 LOAD: AVG 0.301542 MAX 0.326222 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6487.88 LOAD: AVG 0.301542 MAX 0.319312 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6487.88 LDB: =============== DONE WITH MIGRATION ================ 6487.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 41885500 5.25602 -260.471 38.925 -260.471 269.495 -176.79 38.925 -176.79 -237.347 GPRESSURE: 41885500 3.54621 -90.233 24.5398 -412.211 242.614 -180.508 -60.0264 -396.287 -159.686 PRESSAVG: 41885500 -8.03708 39.6898 45.9593 39.6898 35.4237 19.5957 45.9593 19.5957 3.8455 GPRESSAVG: 41885500 -6.42756 37.9089 47.1862 39.6403 35.156 20.9784 44.5572 19.6206 3.63678 TIMING: 41885500 CPU: 6487.38, 0.00900426/step Wall: 6487.38, 0.00900426/step, 20.2959 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41885500 1875.1633 10452.8367 6908.1140 85.1897 -67778.9086 -622.2429 0.0000 0.0000 21791.2291 -27288.6186 307.9429 -49079.8477 -27117.3082 310.4307 12.4680 28.8248 312768.9498 10.4107 10.7884 PRESSURE: 41886000 38.2605 79.1654 442.9 79.1654 276.383 -14.8861 442.9 -14.8861 -16.1481 GPRESSURE: 41886000 153.713 141.449 440.181 -77.5303 258.034 -72.4266 449.838 -93.4948 30.9815 PRESSAVG: 41886000 14.5208 -24.8548 2.19466 -24.8548 -21.8338 3.22836 2.19466 3.22836 2.36126 GPRESSAVG: 41886000 13.3932 -21.4771 0.689295 -26.4378 -21.0032 2.78455 2.08328 3.07702 3.0037 TIMING: 41886000 CPU: 6491.89, 0.00902749/step Wall: 6491.89, 0.00902749/step, 20.347 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41886000 1842.2399 10334.8073 6851.4173 79.5210 -67976.7102 -402.7753 0.0000 0.0000 21858.9134 -27412.5865 308.8993 -49271.5000 -27233.4639 309.6211 99.4985 147.5764 311667.6248 -1.6506 -1.5354 PRESSURE: 41886500 95.6198 30.585 443.259 30.585 528.62 110.443 443.259 110.443 4.73732 GPRESSURE: 41886500 55.53 -52.7427 463.272 -54.0445 511.81 160.916 598.879 149.343 65.6886 PRESSAVG: 41886500 8.04558 2.03083 27.445 2.03083 -44.3705 -39.0523 27.445 -39.0523 8.95444 GPRESSAVG: 41886500 6.78222 1.25385 28.6455 0.367882 -45.6772 -38.6488 26.8159 -40.4288 8.21427 TIMING: 41886500 CPU: 6496.39, 0.00898657/step Wall: 6496.39, 0.00898657/step, 20.2535 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41886500 1845.4112 10402.1388 6881.9464 78.3659 -67841.8413 -554.9276 0.0000 0.0000 21946.8588 -27242.0477 310.1421 -49188.9066 -27081.1055 309.7346 209.6589 211.0094 312169.0032 -9.1235 -10.2269 LDB: ============= START OF LOAD BALANCING ============== 6501.95 LDB: ============== END OF LOAD BALANCING =============== 6501.95 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6501.95 LDB: ============= START OF LOAD BALANCING ============== 6502.31 LDB: Largest compute 100 load 0.038272 is 12.8% of average load 0.299712 LDB: Average compute 0.011248 is 3.8% of average load 0.299712 LDB: TIME 6502.31 LOAD: AVG 0.299712 MAX 0.328278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6502.32 LOAD: AVG 0.299712 MAX 0.328278 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6502.32 LOAD: AVG 0.299712 MAX 0.317551 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6502.32 LDB: =============== DONE WITH MIGRATION ================ 6502.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41887000 132.738 121.416 275.161 121.416 110.067 -146.236 275.161 -146.236 22.7804 GPRESSURE: 41887000 112.824 165.576 291.968 296.044 104.07 -11.2414 164.673 -258.411 60.8208 PRESSAVG: 41887000 10.0873 -5.59855 -37.3995 -5.59855 -14.9881 -34.8257 -37.3995 -34.8257 -24.8018 GPRESSAVG: 41887000 11.5702 -5.9638 -37.7829 -5.57949 -14.8931 -36.7533 -38.0575 -33.9807 -24.2809 TIMING: 41887000 CPU: 6500.91, 0.00905046/step Wall: 6500.91, 0.00905046/step, 20.3962 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41887000 1810.2390 10403.2891 6868.0609 77.0542 -67769.5590 -449.4600 0.0000 0.0000 21910.4312 -27149.9445 309.6274 -49060.3757 -26974.0018 309.9629 88.5284 92.5714 313824.2591 -9.9009 -9.2013 PRESSURE: 41887500 -499.879 -42.8617 154.149 -42.8617 -207.83 -445.675 154.149 -445.675 -479.251 GPRESSURE: 41887500 -489.1 30.1314 102.407 -35.8721 -229.137 -395.92 73.2015 -552.376 -420.056 PRESSAVG: 41887500 -4.31004 -9.59773 -7.51501 -9.59773 -69.5892 -5.69932 -7.51501 -5.69932 14.5141 GPRESSAVG: 41887500 -4.69363 -9.18451 -8.15854 -9.36443 -70.4683 -7.14883 -9.59445 -5.27999 13.7705 TIMING: 41887500 CPU: 6505.41, 0.00899645/step Wall: 6505.41, 0.00899645/step, 20.2733 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41887500 1887.0244 10270.9209 6887.8994 91.1114 -67487.0120 -704.2505 0.0000 0.0000 22035.4414 -27018.8650 311.3939 -49054.3064 -26847.9009 310.7273 -395.6533 -379.4312 311943.7486 -19.7950 -20.4638 PRESSURE: 41888000 340.758 212.228 149.801 212.228 -388.039 -290.383 149.801 -290.383 1.32421 GPRESSURE: 41888000 252.772 118.23 120.258 274.109 -497.666 -188.751 139.597 -487.866 233.708 PRESSAVG: 41888000 16.9244 -52.9893 67.026 -52.9893 -2.06629 5.21091 67.026 5.21091 -7.25746 GPRESSAVG: 41888000 16.3124 -54.4104 66.9155 -52.8761 -1.27372 8.12261 69.9274 5.48169 -7.82423 TIMING: 41888000 CPU: 6509.96, 0.00909831/step Wall: 6509.96, 0.0090983/step, 20.5015 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41888000 1871.1258 10259.7943 6918.1616 80.8377 -67879.4035 -529.9383 0.0000 0.0000 22068.2076 -27211.2148 311.8570 -49279.4224 -27047.9123 310.5023 -15.3190 -3.7286 311971.5861 2.5335 2.4048 PRESSURE: 41888500 -17.3759 -215.708 118.432 -215.708 -250.56 -87.3058 118.432 -87.3058 584.178 GPRESSURE: 41888500 52.1236 -220.141 235.365 -178.687 -176.715 -197.726 181.071 162.959 530.68 PRESSAVG: 41888500 -27.7359 -10.6757 23.1817 -10.6757 21.9528 -24.9468 23.1817 -24.9468 -14.4533 GPRESSAVG: 41888500 -27.3154 -11.1508 22.5571 -9.76745 20.8769 -25.2732 22.7235 -22.9377 -14.9747 TIMING: 41888500 CPU: 6514.49, 0.00906713/step Wall: 6514.49, 0.00906713/step, 20.43 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41888500 1877.3268 10437.8633 6913.4324 94.0682 -67792.8731 -565.2718 0.0000 0.0000 21938.4217 -27097.0326 310.0229 -49035.4543 -26918.4429 310.1676 105.4141 135.3629 310280.5804 -6.7455 -7.1377 LDB: ============= START OF LOAD BALANCING ============== 6516.44 LDB: ============== END OF LOAD BALANCING =============== 6516.44 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6516.44 LDB: ============= START OF LOAD BALANCING ============== 6516.8 LDB: Largest compute 2506 load 0.038822 is 12.9% of average load 0.300873 LDB: Average compute 0.011324 is 3.8% of average load 0.300873 LDB: TIME 6516.81 LOAD: AVG 0.300873 MAX 0.320883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6516.81 LOAD: AVG 0.300873 MAX 0.320883 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6516.81 LOAD: AVG 0.300873 MAX 0.318172 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6516.81 LDB: =============== DONE WITH MIGRATION ================ 6516.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 41889000 -317.565 600.6 33.9376 600.6 -251.665 -178.43 33.9376 -178.43 322.63 GPRESSURE: 41889000 -207.6 406.276 30.0628 452.832 -260.846 -135.73 22.6912 -220.203 325.761 PRESSAVG: 41889000 -51.1951 30.3937 -59.942 30.3937 5.5856 39.9523 -59.942 39.9523 -21.5169 GPRESSAVG: 41889000 -50.3239 29.3208 -59.4859 30.7063 5.16875 38.547 -59.4053 39.2644 -21.8842 TIMING: 41889000 CPU: 6518.94, 0.00890164/step Wall: 6518.94, 0.00890164/step, 20.0559 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41889000 1832.8976 10395.8224 6923.7836 94.1202 -67602.8328 -607.2545 0.0000 0.0000 22110.2473 -26853.2162 312.4511 -48963.4635 -26674.0733 311.1803 -82.2003 -47.5617 312017.6172 -22.3755 -22.3464 PRESSURE: 41889500 -372.152 30.9719 126.915 30.9719 48.2705 209.2 126.915 209.2 524.725 GPRESSURE: 41889500 -333.668 -78.6479 174.949 -142.692 151.91 210.624 -4.31683 254.96 461.694 PRESSAVG: 41889500 -27.212 5.05172 5.29799 5.05172 69.696 -0.226937 5.29799 -0.226937 22.6283 GPRESSAVG: 41889500 -27.227 4.89925 5.35537 5.09448 69.772 0.55314 4.74383 -0.444091 26.2395 TIMING: 41889500 CPU: 6523.41, 0.00893501/step Wall: 6523.41, 0.00893501/step, 20.1298 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41889500 1825.9867 10485.7469 6947.6141 76.9551 -67635.1185 -523.1990 0.0000 0.0000 21880.4685 -26941.5462 309.2039 -48822.0147 -26766.2248 312.3693 66.9478 93.3121 312302.9992 21.7041 22.9282 WRITING COORDINATES TO DCD FILE AT STEP 41890000 WRITING COORDINATES TO RESTART FILE AT STEP 41890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41890000 -284.3 48.6723 106.655 48.6723 -74.711 371.195 106.655 371.195 -227.056 GPRESSURE: 41890000 -240.131 -120.043 -10.9045 101.775 38.2359 308.826 127.299 153.285 -274.888 PRESSAVG: 41890000 -14.9418 44.4758 1.30474 44.4758 31.5763 117.254 1.30474 117.254 1.13554 GPRESSAVG: 41890000 -13.99 47.1542 2.74402 43.2707 31.4918 119.989 -0.519342 115.528 1.30733 TIMING: 41890000 CPU: 6527.92, 0.00902281/step Wall: 6527.92, 0.00902281/step, 20.3264 hours remaining, 3689.804688 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: 41890000 1837.0133 10478.8104 6960.3072 84.9179 -67725.4150 -640.5272 0.0000 0.0000 22175.3387 -26829.5546 313.3709 -49004.8933 -26659.0711 312.0700 -195.3557 -158.9278 312864.3124 5.9233 6.2697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41890000 LDB: ============= START OF LOAD BALANCING ============== 6530.79 LDB: ============== END OF LOAD BALANCING =============== 6530.79 LDB: =============== DONE WITH MIGRATION ================ 6530.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6531.15 LDB: Largest compute 96 load 0.037668 is 12.5% of average load 0.300279 LDB: Average compute 0.011282 is 3.8% of average load 0.300279 LDB: TIME 6531.15 LOAD: AVG 0.300279 MAX 0.323078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6531.15 LOAD: AVG 0.300279 MAX 0.323078 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6531.15 LOAD: AVG 0.300279 MAX 0.317341 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6531.16 LDB: =============== DONE WITH MIGRATION ================ 6531.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41890500 331.271 106.093 -227.628 106.093 -2.23858 -33.8023 -227.628 -33.8023 -204.843 GPRESSURE: 41890500 438.252 -111.683 -181.172 -51.9099 -126.079 60.8711 -355.979 -35.7556 -108.486 PRESSAVG: 41890500 44.6346 -35.5609 -16.1242 -35.5609 -31.5422 -3.71435 -16.1242 -3.71435 1.19774 GPRESSAVG: 41890500 43.602 -34.7895 -15.5126 -35.7416 -32.9749 -5.24608 -16.1449 -2.47427 -1.98185 TIMING: 41890500 CPU: 6532.44, 0.00902887/step Wall: 6532.44, 0.00902887/step, 20.3388 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41890500 1867.5431 10326.5230 6912.3342 81.7398 -67806.4875 -589.1790 0.0000 0.0000 22169.9599 -27037.5665 313.2949 -49207.5264 -26866.6648 311.7158 41.3965 67.8956 311508.3489 4.7634 2.8818 PRESSURE: 41891000 232.389 -182.582 238.703 -182.582 -180.991 141.864 238.703 141.864 214.356 GPRESSURE: 41891000 83.0857 -106.44 209.984 -141.439 -129.646 234.271 350.992 268.292 376.48 PRESSAVG: 41891000 32.8782 -41.3749 17.5112 -41.3749 32.9111 -4.71715 17.5112 -4.71715 42.3439 GPRESSAVG: 41891000 32.9306 -40.2735 18.0611 -41.8726 32.7824 -4.46804 18.325 -7.03048 43.4212 TIMING: 41891000 CPU: 6536.96, 0.00904329/step Wall: 6536.96, 0.00904329/step, 20.37 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41891000 1815.1085 10336.9086 6878.9785 94.3924 -67707.7037 -562.5515 0.0000 0.0000 21893.3982 -27251.4691 309.3867 -49144.8673 -27079.2774 309.7364 88.5847 109.9731 311489.7941 36.0444 36.3781 PRESSURE: 41891500 194.094 -270.84 -69.122 -270.84 -491.483 -295.257 -69.122 -295.257 190.618 GPRESSURE: 41891500 144.743 -416.894 -201.957 -111.619 -379.511 -289.232 74.1448 -366.318 207.522 PRESSAVG: 41891500 -13.6684 14.1747 -45.7448 14.1747 -6.49698 18.4683 -45.7448 18.4683 22.7557 GPRESSAVG: 41891500 -13.0987 14.1946 -46.3345 14.9798 -6.63728 19.4589 -46.0413 19.1749 24.8401 TIMING: 41891500 CPU: 6541.5, 0.00908955/step Wall: 6541.5, 0.00908955/step, 20.4729 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41891500 1816.8657 10373.5751 6910.4169 76.5543 -67634.8448 -634.3911 0.0000 0.0000 21906.3472 -27185.4768 309.5697 -49091.8240 -27005.2303 309.4308 -35.5902 -9.0821 312360.1488 0.8634 1.7014 LDB: ============= START OF LOAD BALANCING ============== 6545.28 LDB: ============== END OF LOAD BALANCING =============== 6545.28 LDB: =============== DONE WITH MIGRATION ================ 6545.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6545.64 LDB: Largest compute 2501 load 0.042050 is 14.0% of average load 0.299845 LDB: Average compute 0.011306 is 3.8% of average load 0.299845 LDB: TIME 6545.64 LOAD: AVG 0.299845 MAX 0.320017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6545.65 LOAD: AVG 0.299845 MAX 0.320017 PROXIES: TOTAL 1109 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6545.65 LOAD: AVG 0.299845 MAX 0.316866 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6545.65 LDB: =============== DONE WITH MIGRATION ================ 6545.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 41892000 -48.5946 -416.638 62.8653 -416.638 -283.799 -94.8957 62.8653 -94.8957 668.35 GPRESSURE: 41892000 -68.5935 -287.943 61.8935 -380.328 -302.191 -135.695 -273.22 -11.3963 713.163 PRESSAVG: 41892000 -50.4087 -20.9784 -22.9514 -20.9784 -16.2437 -49.9077 -22.9514 -49.9077 7.03322 GPRESSAVG: 41892000 -51.1682 -21.548 -21.3763 -20.8711 -16.4756 -47.9306 -23.3894 -51.1968 5.56162 TIMING: 41892000 CPU: 6546.06, 0.00911508/step Wall: 6546.06, 0.00911508/step, 20.5292 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41892000 1859.6641 10302.6371 6927.9456 88.0906 -67744.2050 -553.0301 0.0000 0.0000 21888.7450 -27230.1526 309.3209 -49118.8976 -27045.6815 310.2034 111.9856 114.1262 312839.6211 -19.8731 -20.6941 PRESSURE: 41892500 -1032.08 160.287 76.9232 160.287 0.325927 -128.581 76.9232 -128.581 266.406 GPRESSURE: 41892500 -865.958 269.339 112.232 136.933 -74.7655 -71.6561 111.013 -147.683 251.334 PRESSAVG: 41892500 -5.24372 -21.3383 -42.5862 -21.3383 44.3075 7.22621 -42.5862 7.22621 -27.2409 GPRESSAVG: 41892500 -6.43451 -20.4944 -44.4943 -21.3555 42.0826 7.27345 -39.869 8.18739 -26.0712 TIMING: 41892500 CPU: 6550.62, 0.00911117/step Wall: 6550.62, 0.00911116/step, 20.5191 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41892500 1913.4344 10311.4106 6889.0174 81.2523 -67604.5013 -773.0588 0.0000 0.0000 21985.4292 -27197.0162 310.6872 -49182.4454 -27015.9351 310.4539 -255.1174 -229.7964 311003.0159 3.9410 3.1923 PRESSURE: 41893000 -308.908 282.727 -30.9984 282.727 -48.9236 11.8064 -30.9984 11.8064 226.832 GPRESSURE: 41893000 -207.528 175.331 10.0346 311.61 -65.7798 92.6425 -110.792 -26.4568 290.508 PRESSAVG: 41893000 -8.51561 71.4497 -46.3402 71.4497 20.2691 49.3077 -46.3402 49.3077 24.3389 GPRESSAVG: 41893000 -8.42699 70.4685 -46.1974 70.9649 20.2712 47.4994 -45.4965 49.9271 23.7518 TIMING: 41893000 CPU: 6555.11, 0.00899014/step Wall: 6555.11, 0.00899014/step, 20.2453 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41893000 1883.5502 10313.2741 6939.2670 83.8882 -67645.2122 -655.7181 0.0000 0.0000 22017.5713 -27063.3795 311.1414 -49080.9509 -26887.5751 311.1714 -43.6663 5.7335 311730.5672 12.0308 11.8653 LDB: ============= START OF LOAD BALANCING ============== 6559.77 LDB: ============== END OF LOAD BALANCING =============== 6559.77 LDB: =============== DONE WITH MIGRATION ================ 6559.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6560.13 LDB: Largest compute 2500 load 0.039607 is 13.1% of average load 0.301650 LDB: Average compute 0.011336 is 3.8% of average load 0.301650 LDB: TIME 6560.13 LOAD: AVG 0.30165 MAX 0.320308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6560.13 LOAD: AVG 0.30165 MAX 0.320308 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6560.14 LOAD: AVG 0.30165 MAX 0.31965 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6560.14 LDB: =============== DONE WITH MIGRATION ================ 6560.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41893500 -14.8202 267.978 211.573 267.978 173.281 -172.004 211.573 -172.004 235.939 GPRESSURE: 41893500 104.402 195.323 296.613 136.913 78.1572 -54.5022 83.5004 -170.292 291.898 PRESSAVG: 41893500 44.4672 -18.577 14.0684 -18.577 52.2941 -5.73246 14.0684 -5.73246 -4.3563 GPRESSAVG: 41893500 46.673 -17.606 15.8695 -19.6068 52.564 -7.69643 12.2706 -6.9676 -4.94068 TIMING: 41893500 CPU: 6559.64, 0.00904803/step Wall: 6559.64, 0.00904803/step, 20.3744 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41893500 1867.4284 10362.4764 6853.0241 80.7571 -67473.3435 -653.1566 0.0000 0.0000 21714.2219 -27248.5923 306.8546 -48962.8142 -27081.9500 310.2347 131.4667 158.1526 311466.0951 30.8017 31.4321 PRESSURE: 41894000 28.2388 185.163 245.705 185.163 -154.339 123.546 245.705 123.546 413.347 GPRESSURE: 41894000 -23.3121 113.271 278.728 85.8267 104.834 272.208 183.746 -74.458 188.976 PRESSAVG: 41894000 5.10766 16.8434 -61.5362 16.8434 -14.5865 -33.8986 -61.5362 -33.8986 53.8372 GPRESSAVG: 41894000 2.83028 15.6812 -60.8592 14.8855 -13.9386 -31.2494 -60.9427 -32.513 52.1679 TIMING: 41894000 CPU: 6564.15, 0.00902536/step Wall: 6564.15, 0.00902536/step, 20.3221 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41894000 1898.8920 10476.8176 6921.9010 81.3471 -67372.7189 -716.2597 0.0000 0.0000 21965.1875 -26744.8333 310.4012 -48710.0209 -26570.5671 311.4170 95.7490 90.1658 311667.5737 14.7861 13.6865 PRESSURE: 41894500 -299.907 51.2262 421.77 51.2262 514.271 21.8235 421.77 21.8235 377.51 GPRESSURE: 41894500 -226.08 -119.702 344.515 -119.551 426.702 219.041 459.066 -214.699 424.056 PRESSAVG: 41894500 30.0824 -51.57 6.03488 -51.57 4.51773 13.5488 6.03488 13.5488 -0.5355 GPRESSAVG: 41894500 31.264 -48.2391 5.5874 -53.385 2.82617 11.9404 7.13812 11.3024 -0.174208 TIMING: 41894500 CPU: 6568.66, 0.0090193/step Wall: 6568.66, 0.0090193/step, 20.3072 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41894500 1876.5682 10387.1960 6887.9373 80.7568 -67772.6035 -408.5421 0.0000 0.0000 22056.6032 -26892.0841 311.6930 -48948.6873 -26722.2684 311.9750 197.2915 208.2261 312489.9787 11.3549 11.3053 LDB: ============= START OF LOAD BALANCING ============== 6574.23 LDB: ============== END OF LOAD BALANCING =============== 6574.23 LDB: =============== DONE WITH MIGRATION ================ 6574.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6574.6 LDB: Largest compute 130 load 0.037796 is 12.6% of average load 0.300240 LDB: Average compute 0.011289 is 3.8% of average load 0.300240 LDB: TIME 6574.6 LOAD: AVG 0.30024 MAX 0.335983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6574.6 LOAD: AVG 0.30024 MAX 0.335983 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6574.6 LOAD: AVG 0.30024 MAX 0.318091 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6574.61 LDB: =============== DONE WITH MIGRATION ================ 6574.61 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41895000 WRITING COORDINATES TO RESTART FILE AT STEP 41895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41895000 521.096 240.918 -251.706 240.918 -204.282 57.9352 -251.706 57.9352 -194.277 GPRESSURE: 41895000 378.329 224.882 -213.587 87.5462 -176.213 174.287 -119.568 97.7454 -66.5242 PRESSAVG: 41895000 -14.0456 -14.1005 -15.1965 -14.1005 -26.7663 22.9418 -15.1965 22.9418 3.5446 GPRESSAVG: 41895000 -15.4346 -13.1188 -15.4346 -13.0156 -25.3587 24.1377 -13.5507 23.5028 3.8687 TIMING: 41895000 CPU: 6573.21, 0.00910153/step Wall: 6573.21, 0.00910153/step, 20.4911 hours remaining, 3689.804688 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: 41895000 1855.2512 10444.7251 6873.3018 82.4571 -67419.7933 -683.6957 0.0000 0.0000 22261.1954 -26586.5585 314.5842 -48847.7539 -26417.3409 312.3292 40.8457 45.1973 312641.0245 -12.4224 -12.3082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41895000 PRESSURE: 41895500 -618.552 47.0148 -177.964 47.0148 187.68 221.417 -177.964 221.417 -330.1 GPRESSURE: 41895500 -571.184 -38.8577 -208.653 -62.5901 186.415 353.924 -298.079 25.0539 -269.152 PRESSAVG: 41895500 -37.8395 7.75699 -99.719 7.75699 35.8896 16.0365 -99.719 16.0365 -18.1839 GPRESSAVG: 41895500 -37.8084 5.21637 -100.988 7.52822 36.0588 15.2962 -98.7095 15.1285 -18.4437 TIMING: 41895500 CPU: 6577.7, 0.00897179/step Wall: 6577.7, 0.00897179/step, 20.1977 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41895500 1874.3059 10294.8394 6905.1505 82.1726 -67459.0282 -640.6549 0.0000 0.0000 22023.0175 -26920.1972 311.2184 -48943.2147 -26751.1505 311.5150 -253.6572 -217.9736 312859.1971 -6.7112 -6.7311 PRESSURE: 41896000 -24.5031 -61.2052 134.161 -61.2052 387.771 359.475 134.161 359.475 -90.4746 GPRESSURE: 41896000 66.9536 94.9938 35.1147 16.8257 344.284 399.976 158.006 325.009 -56.7986 PRESSAVG: 41896000 -80.4484 -54.2977 -93.4754 -54.2977 24.2638 91.4254 -93.4754 91.4254 -2.34819 GPRESSAVG: 41896000 -78.2559 -52.9454 -93.7615 -55.4679 22.8089 90.2101 -93.2587 90.6083 -3.98509 TIMING: 41896000 CPU: 6582.18, 0.00896011/step Wall: 6582.18, 0.00896011/step, 20.1702 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41896000 1893.6950 10378.4593 6921.4535 88.0820 -67764.4259 -502.2307 0.0000 0.0000 22008.4392 -26976.5277 311.0124 -48984.9669 -26803.9291 311.3805 90.9312 118.1462 312252.1708 -19.5110 -19.8107 PRESSURE: 41896500 147.165 -159.47 48.6373 -159.47 492.871 144.101 48.6373 144.101 403.26 GPRESSURE: 41896500 167.982 -390.843 -86.2286 -31.6594 487.021 51.793 -151.076 126.692 425.632 PRESSAVG: 41896500 -28.5319 60.8397 -45.939 60.8397 37.8379 76.3791 -45.939 76.3791 15.5593 GPRESSAVG: 41896500 -28.8143 59.538 -48.2277 62.0698 35.3828 74.8596 -46.1099 78.2353 17.1805 TIMING: 41896500 CPU: 6586.68, 0.00901178/step Wall: 6586.68, 0.00901178/step, 20.2853 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41896500 1852.3161 10339.1529 6870.4286 85.7803 -68091.9018 -430.0429 0.0000 0.0000 21803.7945 -27570.4724 308.1204 -49374.2669 -27394.4433 309.9804 347.7655 360.2116 310561.8346 8.2884 7.9164 LDB: ============= START OF LOAD BALANCING ============== 6588.63 LDB: ============== END OF LOAD BALANCING =============== 6588.63 LDB: =============== DONE WITH MIGRATION ================ 6588.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6589 LDB: Largest compute 2500 load 0.038043 is 12.6% of average load 0.301497 LDB: Average compute 0.011307 is 3.8% of average load 0.301497 LDB: TIME 6589 LOAD: AVG 0.301497 MAX 0.324466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6589 LOAD: AVG 0.301497 MAX 0.324466 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6589 LOAD: AVG 0.301497 MAX 0.319173 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6589.01 LDB: =============== DONE WITH MIGRATION ================ 6589.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 41897000 222.661 -193.558 50.5571 -193.558 792.921 -149.08 50.5571 -149.08 143.196 GPRESSURE: 41897000 233.101 -168.757 220.883 -366.998 809.857 -79.4119 117.143 -28.285 197.592 PRESSAVG: 41897000 -51.6871 24.9913 -27.3884 24.9913 -12.5769 58.4083 -27.3884 58.4083 -11.2988 GPRESSAVG: 41897000 -52.4606 26.0262 -26.3309 24.7866 -10.9033 59.528 -29.2515 58.7837 -12.0846 TIMING: 41897000 CPU: 6591.17, 0.00897605/step Wall: 6591.17, 0.00897605/step, 20.2036 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41897000 1943.9060 10378.3697 6799.7111 81.1340 -68103.0053 -292.1859 0.0000 0.0000 21669.3794 -27522.6910 306.2209 -49192.0704 -27351.6997 307.9914 386.2592 413.5170 310120.5070 -25.1876 -25.1495 PRESSURE: 41897500 343.899 356.979 -461.75 356.979 -237.666 16.4212 -461.75 16.4212 91.7275 GPRESSURE: 41897500 272.544 400.612 -413.683 416.099 -202.4 -95.5657 -613.782 -246.895 160.462 PRESSAVG: 41897500 18.6546 -18.5986 -35.483 -18.5986 -30.5948 35.2063 -35.483 35.2063 37.2029 GPRESSAVG: 41897500 18.1414 -19.4454 -35.793 -20.2218 -29.7542 32.6204 -37.5465 33.0223 37.7258 TIMING: 41897500 CPU: 6595.63, 0.00892658/step Wall: 6595.63, 0.00892658/step, 20.091 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41897500 1844.5450 10292.2527 6862.6467 79.6282 -67830.8144 -689.7595 0.0000 0.0000 21812.6032 -27628.8981 308.2449 -49441.5014 -27463.3192 308.6120 65.9870 76.8688 311268.7226 8.4209 8.7044 PRESSURE: 41898000 -100.875 282.626 -318.809 282.626 294.022 72.789 -318.809 72.789 172.205 GPRESSURE: 41898000 -59.2367 356.296 -141.774 347.972 313.151 -8.22723 -128.916 140.69 192.912 PRESSAVG: 41898000 -43.0257 -33.8723 -2.36941 -33.8723 23.4062 -1.74798 -2.36941 -1.74798 -13.9385 GPRESSAVG: 41898000 -42.398 -30.743 -3.04376 -32.4104 22.7834 -2.26715 -3.73571 -1.57496 -13.3279 TIMING: 41898000 CPU: 6600.12, 0.00898238/step Wall: 6600.12, 0.00898239/step, 20.2154 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41898000 1834.3093 10312.3947 6860.8707 79.8050 -67835.5351 -522.8851 0.0000 0.0000 21914.0189 -27357.0217 309.6781 -49271.0406 -27183.7762 308.4978 121.7842 148.9419 311045.1340 -11.1860 -10.9808 LDB: ============= START OF LOAD BALANCING ============== 6602.96 LDB: ============== END OF LOAD BALANCING =============== 6602.96 LDB: =============== DONE WITH MIGRATION ================ 6602.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6603.32 LDB: Largest compute 1508 load 0.038242 is 12.7% of average load 0.300960 LDB: Average compute 0.011331 is 3.8% of average load 0.300960 LDB: TIME 6603.32 LOAD: AVG 0.30096 MAX 0.331994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6603.32 LOAD: AVG 0.30096 MAX 0.331994 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6603.32 LOAD: AVG 0.30096 MAX 0.318977 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6603.33 LDB: =============== DONE WITH MIGRATION ================ 6603.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 41898500 314.562 558.143 -175.531 558.143 -58.2622 -162.94 -175.531 -162.94 -351.976 GPRESSURE: 41898500 192.055 624.696 -236.241 602.541 -76.5616 -272.308 -395.571 -249.755 -143.991 PRESSAVG: 41898500 -36.2221 -34.6536 45.745 -34.6536 2.36661 35.6498 45.745 35.6498 7.49013 GPRESSAVG: 41898500 -35.3321 -34.1976 46.6308 -35.9208 3.00914 34.4024 45.8693 35.5728 8.96373 TIMING: 41898500 CPU: 6604.61, 0.00897382/step Wall: 6604.61, 0.00897382/step, 20.1948 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41898500 1885.7387 10344.9944 6874.2264 87.7572 -67588.2390 -729.1512 0.0000 0.0000 22155.7101 -26968.9634 313.0935 -49124.6735 -26799.1602 310.9515 -31.8920 -9.4992 310870.3848 -8.7885 -7.7864 PRESSURE: 41899000 -448.159 -31.9764 -441.13 -31.9764 -498.181 98.8311 -441.13 98.8311 -42.3289 GPRESSURE: 41899000 -460.669 -12.9925 -453.401 -211.466 -458.008 198.829 -224.766 270.957 -25.5901 PRESSAVG: 41899000 21.9823 -8.47131 23.8502 -8.47131 -22.6568 61.2083 23.8502 61.2083 4.19871 GPRESSAVG: 41899000 22.752 -10.9059 22.859 -7.3886 -21.6943 61.888 23.2779 60.3042 3.77001 TIMING: 41899000 CPU: 6609.1, 0.00898507/step Wall: 6609.1, 0.00898507/step, 20.2189 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41899000 1914.0384 10290.3373 6826.4624 90.2236 -67772.9010 -614.9251 0.0000 0.0000 21917.2154 -27349.5490 309.7232 -49266.7644 -27170.5101 310.9847 -329.5566 -314.7559 311022.3429 1.1748 1.6092 PRESSURE: 41899500 -273.008 -213.419 -144.122 -213.419 493.314 55.094 -144.122 55.094 22.804 GPRESSURE: 41899500 -189.393 2.19122 -351.022 -107.818 401.731 106.609 -66.7752 66.1351 74.3983 PRESSAVG: 41899500 -51.0827 -29.509 -11.469 -29.509 62.3104 33.2177 -11.469 33.2177 -25.8492 GPRESSAVG: 41899500 -49.6581 -27.977 -11.3877 -27.9704 61.3349 31.859 -11.5181 33.1782 -25.3693 TIMING: 41899500 CPU: 6613.6, 0.00898975/step Wall: 6613.6, 0.00898975/step, 20.2282 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41899500 1905.5750 10346.8498 6855.8061 86.1280 -67866.7960 -469.9809 0.0000 0.0000 21933.1886 -27209.2294 309.9490 -49142.4180 -27042.7104 310.7420 81.0367 95.5789 310890.3373 -4.8739 -4.5641 LDB: ============= START OF LOAD BALANCING ============== 6617.33 LDB: ============== END OF LOAD BALANCING =============== 6617.33 LDB: =============== DONE WITH MIGRATION ================ 6617.33 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6617.69 LDB: Largest compute 2529 load 0.040046 is 13.3% of average load 0.300339 LDB: Average compute 0.011322 is 3.8% of average load 0.300339 LDB: TIME 6617.69 LOAD: AVG 0.300339 MAX 0.324376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6617.69 LOAD: AVG 0.300339 MAX 0.324376 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6617.69 LOAD: AVG 0.300339 MAX 0.317929 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6617.7 LDB: =============== DONE WITH MIGRATION ================ 6617.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41900000 WRITING COORDINATES TO RESTART FILE AT STEP 41900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41900000 34.1661 322.386 -26.5867 322.386 171.512 214.34 -26.5867 214.34 -605.274 GPRESSURE: 41900000 105.543 279.647 -95.5299 378.668 51.897 216.379 -15.9835 117.804 -501.772 PRESSAVG: 41900000 -14.0339 -51.8926 -5.38101 -51.8926 19.3188 -30.5702 -5.38101 -30.5702 10.7335 GPRESSAVG: 41900000 -14.4469 -53.0378 -5.67631 -53.499 18.286 -28.6274 -6.43894 -29.1797 11.1386 TIMING: 41900000 CPU: 6618.1, 0.00899857/step Wall: 6618.1, 0.00899857/step, 20.2468 hours remaining, 3689.804688 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: 41900000 1826.8025 10272.2595 6918.0025 90.0118 -67609.4462 -620.6423 0.0000 0.0000 22148.9305 -26974.0816 312.9977 -49123.0121 -26799.3917 311.8458 -133.1988 -114.7774 311717.0157 5.3395 4.9926 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41900000 PRESSURE: 41900500 98.6047 -151.521 146.252 -151.521 124.359 -201.105 146.252 -201.105 -42.498 GPRESSURE: 41900500 221.971 39.174 108.174 -58.8726 84.0458 7.12111 -141.974 -154.895 -75.3618 PRESSAVG: 41900500 50.0233 -33.9032 -48.6993 -33.9032 -56.4802 13.5653 -48.6993 13.5653 -15.944 GPRESSAVG: 41900500 50.7629 -33.0003 -49.7356 -36.7503 -56.9274 14.9462 -50.0294 14.9205 -17.0831 TIMING: 41900500 CPU: 6622.56, 0.00891918/step Wall: 6622.56, 0.00891918/step, 20.0669 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41900500 1930.0965 10481.3312 6936.6587 84.7983 -67673.6797 -560.3966 0.0000 0.0000 21926.0263 -26875.1652 309.8477 -48801.1916 -26707.5855 312.0042 60.1551 76.8851 312284.5913 -7.4670 -7.7492 PRESSURE: 41901000 140.6 -8.65318 55.1843 -8.65318 1115.49 92.6419 55.1843 92.6419 -260.789 GPRESSURE: 41901000 183.019 14.5725 264.819 -65.8453 1090.41 55.1825 159.875 -37.8019 -197.246 PRESSAVG: 41901000 30.526 -11.0947 27.0255 -11.0947 -28.8026 -3.85542 27.0255 -3.85542 6.75877 GPRESSAVG: 41901000 31.9492 -12.6364 25.0382 -11.4243 -27.001 -4.97151 27.5336 -5.02446 7.24391 TIMING: 41901000 CPU: 6627.02, 0.00893561/step Wall: 6627.02, 0.00893561/step, 20.1026 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41901000 1880.4573 10318.4973 6884.4988 78.0392 -67882.9740 -515.0562 0.0000 0.0000 21997.0050 -27239.5327 310.8508 -49236.5377 -27068.3613 310.3652 331.7667 358.7273 309501.5131 2.8274 4.0640 LDB: ============= START OF LOAD BALANCING ============== 6631.66 LDB: ============== END OF LOAD BALANCING =============== 6631.66 LDB: =============== DONE WITH MIGRATION ================ 6631.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6632.02 LDB: Largest compute 2529 load 0.038149 is 12.7% of average load 0.300408 LDB: Average compute 0.011349 is 3.8% of average load 0.300408 LDB: TIME 6632.02 LOAD: AVG 0.300408 MAX 0.322768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6632.03 LOAD: AVG 0.300408 MAX 0.322768 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6632.03 LOAD: AVG 0.300408 MAX 0.317399 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6632.03 LDB: =============== DONE WITH MIGRATION ================ 6632.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 41901500 78.0508 -115.633 120.8 -115.633 -90.5713 -485.326 120.8 -485.326 355.882 GPRESSURE: 41901500 184.294 67.1938 225.194 -178.708 -80.1618 -382.149 63.4074 -420.244 371.045 PRESSAVG: 41901500 -37.6108 -18.2176 -14.4366 -18.2176 39.6748 -2.56034 -14.4366 -2.56034 12.9519 GPRESSAVG: 41901500 -35.2137 -19.6394 -14.1149 -17.6539 40.1268 -2.98922 -15.0457 -3.33347 12.1815 TIMING: 41901500 CPU: 6631.52, 0.00899208/step Wall: 6631.52, 0.00899209/step, 20.2284 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41901500 1799.7753 10365.3581 6863.5039 87.7913 -67775.9496 -705.4397 0.0000 0.0000 21821.8289 -27543.1318 308.3753 -49364.9607 -27373.7317 310.6556 114.4537 158.3921 310295.4385 5.0053 5.6982 PRESSURE: 41902000 -562.949 -286.31 119.918 -286.31 -711.177 -133.685 119.918 -133.685 -392.349 GPRESSURE: 41902000 -570.504 -174.67 255.814 -258.172 -647.376 -77.3897 10.0883 -200.798 -420.714 PRESSAVG: 41902000 10.5678 -22.7208 22.5499 -22.7208 -1.29597 13.4642 22.5499 13.4642 -26.9124 GPRESSAVG: 41902000 8.21205 -25.6855 23.4602 -23.3727 -1.13946 12.6786 22.0955 13.4939 -26.4288 TIMING: 41902000 CPU: 6636, 0.00895009/step Wall: 6636, 0.00895009/step, 20.1327 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41902000 1833.9730 10412.6076 6876.4652 72.1822 -67744.8656 -749.2828 0.0000 0.0000 21845.1100 -27453.8104 308.7043 -49298.9204 -27289.0094 308.1272 -555.4917 -546.1979 312493.5939 -5.8802 -6.4521 PRESSURE: 41902500 0.929821 -261.92 -62.133 -261.92 -160.788 -53.0845 -62.133 -53.0845 -523.029 GPRESSURE: 41902500 -7.54106 -232.229 -121.268 -228.645 -127.639 23.1653 -11.2011 -336.675 -485.942 PRESSAVG: 41902500 -47.1854 -25.0438 45.8097 -25.0438 12.8711 3.42161 45.8097 3.42161 -34.7966 GPRESSAVG: 41902500 -46.6206 -24.5186 43.6488 -24.2093 10.863 2.22709 49.2434 6.14052 -35.1272 TIMING: 41902500 CPU: 6640.47, 0.00894942/step Wall: 6640.47, 0.00894942/step, 20.13 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41902500 1856.7741 10287.1290 6880.1287 85.9957 -67508.5330 -804.1435 0.0000 0.0000 22057.0049 -27145.6441 311.6987 -49202.6490 -26954.9525 309.9416 -227.6292 -207.0409 312103.5724 -23.0369 -23.6283 LDB: ============= START OF LOAD BALANCING ============== 6646.01 LDB: ============== END OF LOAD BALANCING =============== 6646.01 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6646.01 LDB: ============= START OF LOAD BALANCING ============== 6646.36 LDB: Largest compute 98 load 0.037405 is 12.4% of average load 0.300797 LDB: Average compute 0.011331 is 3.8% of average load 0.300797 LDB: TIME 6646.37 LOAD: AVG 0.300797 MAX 0.32579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6646.37 LOAD: AVG 0.300797 MAX 0.32579 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6646.37 LOAD: AVG 0.300797 MAX 0.318614 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6646.37 LDB: =============== DONE WITH MIGRATION ================ 6646.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 41903000 -457.675 215.846 156.939 215.846 -147.835 -211.044 156.939 -211.044 391.902 GPRESSURE: 41903000 -579.27 155.469 209.556 138.042 -23.5509 -320.937 326.013 -39.7797 464.84 PRESSAVG: 41903000 -55.4657 -46.4476 -0.364329 -46.4476 46.1644 -1.55461 -0.364329 -1.55461 32.7605 GPRESSAVG: 41903000 -53.5621 -48.2382 -0.619856 -47.8259 45.5441 -1.65905 0.733458 -0.0820546 33.2544 TIMING: 41903000 CPU: 6644.97, 0.00899081/step Wall: 6644.97, 0.00899081/step, 20.2218 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41903000 1859.7016 10321.8050 6877.3116 82.3154 -67795.0749 -545.3174 0.0000 0.0000 22188.2498 -27011.0089 313.5534 -49199.2587 -26823.0162 311.5811 -71.2026 -45.9937 311650.1403 7.8197 8.4121 PRESSURE: 41903500 -248.449 -107.566 -316.578 -107.566 -264.539 49.466 -316.578 49.466 187.099 GPRESSURE: 41903500 -249.224 -146.712 -343.042 200.352 -141.542 105.564 -158.281 198.41 162.719 PRESSAVG: 41903500 -12.3414 -69.4442 -0.652088 -69.4442 55.9964 -8.13524 -0.652088 -8.13524 21.7491 GPRESSAVG: 41903500 -12.764 -69.1715 -0.933361 -70.8759 56.6303 -7.87788 -0.246409 -8.61474 22.2044 TIMING: 41903500 CPU: 6649.45, 0.00896333/step Wall: 6649.45, 0.00896333/step, 20.1588 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41903500 1852.8854 10317.5120 6843.5075 76.6320 -68000.2149 -501.7624 0.0000 0.0000 22103.9256 -27307.5148 312.3617 -49411.4404 -27125.2352 310.7454 -108.6300 -76.0157 312147.8845 21.8014 22.0235 PRESSURE: 41904000 -262.63 237.94 -136.671 237.94 -187.786 151.997 -136.671 151.997 62.7211 GPRESSURE: 41904000 -291.788 69.6987 -269.119 316.199 -89.9479 52.5756 -100.736 180.518 21.3577 PRESSAVG: 41904000 -58.9533 -75.7556 -21.6304 -75.7556 28.2371 46.3223 -21.6304 46.3223 25.4832 GPRESSAVG: 41904000 -59.8387 -76.0609 -21.3302 -75.3716 26.4749 43.8716 -22.2837 46.347 26.8259 TIMING: 41904000 CPU: 6653.92, 0.00894858/step Wall: 6653.92, 0.00894858/step, 20.1244 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41904000 1876.9241 10391.0858 6852.1203 85.0965 -67695.8347 -593.8928 0.0000 0.0000 21920.6919 -27163.8087 309.7724 -49084.5007 -26994.4416 309.5925 -129.2316 -120.1261 313573.8187 -1.7443 -2.1793 PRESSURE: 41904500 3.58532 55.5817 -453.626 55.5817 191.784 -4.95346 -453.626 -4.95346 -52.3943 GPRESSURE: 41904500 -58.6815 -6.98289 -452.131 -18.6472 249.263 -18.2353 -240.037 16.2079 60.7718 PRESSAVG: 41904500 -42.425 -56.4206 -38.1726 -56.4206 72.096 -66.8977 -38.1726 -66.8977 -3.68312 GPRESSAVG: 41904500 -41.8919 -54.2985 -38.6893 -58.1684 70.8829 -65.9802 -38.1117 -65.0473 -2.38823 TIMING: 41904500 CPU: 6658.38, 0.00892502/step Wall: 6658.38, 0.00892502/step, 20.0701 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41904500 1892.8437 10363.3657 6867.1765 93.3471 -67422.6778 -909.4331 0.0000 0.0000 22182.3428 -26933.0350 313.4699 -49115.3779 -26758.6234 310.3784 47.6584 83.7844 312294.3403 8.6626 8.8676 LDB: ============= START OF LOAD BALANCING ============== 6660.33 LDB: ============== END OF LOAD BALANCING =============== 6660.33 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6660.33 LDB: ============= START OF LOAD BALANCING ============== 6660.69 LDB: Largest compute 2521 load 0.037903 is 12.6% of average load 0.300223 LDB: Average compute 0.011315 is 3.8% of average load 0.300223 LDB: TIME 6660.69 LOAD: AVG 0.300223 MAX 0.322078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6660.69 LOAD: AVG 0.300223 MAX 0.322078 PROXIES: TOTAL 1108 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6660.7 LOAD: AVG 0.300223 MAX 0.318035 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6660.7 LDB: =============== DONE WITH MIGRATION ================ 6660.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41905000 WRITING COORDINATES TO RESTART FILE AT STEP 41905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41905000 555.397 112.443 -78.5223 112.443 0.91358 -148.331 -78.5223 -148.331 407.054 GPRESSURE: 41905000 582.991 155.789 -12.2836 -106.166 -8.03588 -67.2061 64.3462 -182.75 397.908 PRESSAVG: 41905000 6.55482 26.8688 39.292 26.8688 -5.17254 -58.93 39.292 -58.93 29.3135 GPRESSAVG: 41905000 4.39757 27.4036 42.024 27.2073 -5.17187 -59.1214 38.4439 -60.1968 28.5001 TIMING: 41905000 CPU: 6662.9, 0.00902912/step Wall: 6662.9, 0.00902912/step, 20.303 hours remaining, 3689.804688 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: 41905000 1830.5196 10470.2937 6980.1370 98.5609 -67734.4958 -493.4011 0.0000 0.0000 22006.7245 -26841.6611 310.9881 -48848.3856 -26665.4738 311.6048 321.1214 324.2877 311577.1891 10.2319 9.2419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41905000 PRESSURE: 41905500 -909.069 -36.627 -48.0281 -36.627 -377.526 -40.072 -48.0281 -40.072 -161.195 GPRESSURE: 41905500 -800.188 140.7 79.4593 -67.3857 -331.105 -98.4913 -68.6778 52.9919 -277.454 PRESSAVG: 41905500 -45.4566 -23.0155 19.2181 -23.0155 13.0325 33.9615 19.2181 33.9615 2.86186 GPRESSAVG: 41905500 -43.8899 -25.5825 18.534 -22.046 12.3968 32.9814 21.1598 34.5043 2.90255 TIMING: 41905500 CPU: 6667.39, 0.00898705/step Wall: 6667.39, 0.00898705/step, 20.2071 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41905500 1880.9784 10292.5360 6862.8778 97.5604 -67411.7432 -831.6886 0.0000 0.0000 21960.9892 -27148.4900 310.3418 -49109.4792 -26978.4577 311.7759 -482.5968 -469.5822 313411.0487 -9.8541 -9.5302 PRESSURE: 41906000 55.506 -27.2897 -254.993 -27.2897 403.867 -8.70545 -254.993 -8.70545 378.08 GPRESSURE: 41906000 56.4477 -122.601 -329.433 -18.8194 348.691 289.637 -130.639 -80.5256 475.774 PRESSAVG: 41906000 -12.7529 -1.50302 21.4322 -1.50302 -11.5554 22.0355 21.4322 22.0355 -12.7591 GPRESSAVG: 41906000 -13.6361 -3.16567 22.3752 -1.44779 -11.3597 23.4474 21.2001 21.4308 -14.0457 TIMING: 41906000 CPU: 6671.84, 0.00889529/step Wall: 6671.84, 0.00889529/step, 19.9996 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41906000 1913.2678 10407.1507 6903.6773 85.5969 -67929.6782 -460.9615 0.0000 0.0000 21834.3969 -27246.5503 308.5529 -49080.9472 -27077.4850 311.1801 279.1511 293.6376 312412.7880 -12.3558 -13.0138 LDB: ============= START OF LOAD BALANCING ============== 6674.67 LDB: ============== END OF LOAD BALANCING =============== 6674.67 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6674.68 LDB: ============= START OF LOAD BALANCING ============== 6675.03 LDB: Largest compute 137 load 0.037715 is 12.6% of average load 0.299417 LDB: Average compute 0.011280 is 3.8% of average load 0.299417 LDB: TIME 6675.03 LOAD: AVG 0.299417 MAX 0.324098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6675.03 LOAD: AVG 0.299417 MAX 0.324098 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6675.03 LOAD: AVG 0.299417 MAX 0.316008 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6675.04 LDB: =============== DONE WITH MIGRATION ================ 6675.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 41906500 -270.513 242.144 7.53994 242.144 -768.154 298.741 7.53994 298.741 -197.106 GPRESSURE: 41906500 -263.646 187.686 61.1285 246.139 -724.046 336.838 136.92 167.75 -229.101 PRESSAVG: 41906500 -102.504 10.5329 18.446 10.5329 99.9877 31.5494 18.446 31.5494 -66.3027 GPRESSAVG: 41906500 -100.601 12.1463 16.9658 8.19053 99.2659 32.0891 18.5783 30.0386 -65.1859 TIMING: 41906500 CPU: 6676.32, 0.00895773/step Wall: 6676.32, 0.00895773/step, 20.1387 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41906500 1903.4705 10369.9907 6880.1333 80.1917 -67902.9160 -539.3622 0.0000 0.0000 21739.8730 -27468.6190 307.2171 -49208.4920 -27294.5568 309.3826 -411.9241 -405.5978 311627.2579 -22.9395 -22.1737 PRESSURE: 41907000 738.209 172.859 75.7265 172.859 554.264 163.658 75.7265 163.658 -146.739 GPRESSURE: 41907000 680.384 448.27 190.18 130.816 601.611 127.312 104.876 115.352 -37.8538 PRESSAVG: 41907000 -31.4439 -9.51619 -73.3334 -9.51619 84.037 77.8623 -73.3334 77.8623 -6.38582 GPRESSAVG: 41907000 -31.4545 -10.2383 -75.0209 -8.16781 84.3331 80.1258 -72.1582 77.234 -6.78993 TIMING: 41907000 CPU: 6680.82, 0.00899437/step Wall: 6680.82, 0.00899437/step, 20.2198 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41907000 1827.3927 10349.6512 6866.5176 81.2237 -67696.6414 -686.3516 0.0000 0.0000 21814.6975 -27443.5102 308.2745 -49258.2077 -27271.5655 308.4799 381.9113 414.7137 310259.1144 15.4024 15.3629 PRESSURE: 41907500 1037.71 -58.4191 69.4746 -58.4191 218.98 114.026 69.4746 114.026 531.671 GPRESSURE: 41907500 1143.95 -213.403 -12.6345 -23.7852 259.991 29.3349 6.89262 91.026 414.72 PRESSAVG: 41907500 -99.5521 -35.2643 -34.3066 -35.2643 94.0605 56.6003 -34.3066 56.6003 7.76408 GPRESSAVG: 41907500 -100.282 -34.7109 -34.5526 -35.467 94.6707 57.7465 -35.8389 57.6437 8.4467 TIMING: 41907500 CPU: 6685.37, 0.00910989/step Wall: 6685.37, 0.00910989/step, 20.4783 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41907500 1830.1746 10356.2171 6954.1640 81.2677 -67878.7832 -514.9355 0.0000 0.0000 22120.0456 -27051.8496 312.5895 -49171.8952 -26874.1612 310.7084 596.1200 606.2212 310282.7952 0.7575 0.9450 LDB: ============= START OF LOAD BALANCING ============== 6689.11 LDB: ============== END OF LOAD BALANCING =============== 6689.11 LDB: =============== DONE WITH MIGRATION ================ 6689.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6689.47 LDB: Largest compute 137 load 0.039724 is 13.1% of average load 0.302119 LDB: Average compute 0.011325 is 3.7% of average load 0.302119 LDB: TIME 6689.48 LOAD: AVG 0.302119 MAX 0.323792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6689.48 LOAD: AVG 0.302119 MAX 0.323792 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6689.48 LOAD: AVG 0.302119 MAX 0.319973 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6689.48 LDB: =============== DONE WITH MIGRATION ================ 6689.49 Info: useSync: 1 useProxySync: 0 PRESSURE: 41908000 -262.613 329.248 183.22 329.248 -451.922 115.27 183.22 115.27 161.244 GPRESSURE: 41908000 -383.02 234.7 228.154 264.441 -314.769 167.776 227.899 332.559 151.593 PRESSAVG: 41908000 -21.3551 27.0626 -3.83251 27.0626 10.6932 10.6432 -3.83251 10.6432 43.1439 GPRESSAVG: 41908000 -22.0909 27.1966 -2.058 24.7413 11.6668 12.5917 -5.09957 12.6933 45.2025 TIMING: 41908000 CPU: 6689.86, 0.00898057/step Wall: 6689.86, 0.00898057/step, 20.1863 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41908000 1873.4138 10350.5658 6910.2957 87.2946 -67649.5968 -601.1250 0.0000 0.0000 21844.9366 -27184.2152 308.7018 -49029.1519 -27011.3155 311.2458 -184.4304 -182.0656 311429.2371 10.8273 11.5928 PRESSURE: 41908500 -845.96 -15.9913 339.602 -15.9913 -415.193 -58.128 339.602 -58.128 -1115.81 GPRESSURE: 41908500 -863.913 -23.0021 285.207 -57.1653 -537.676 -96.3879 330.906 -181.908 -924.443 PRESSAVG: 41908500 1.34395 1.31667 -33.6817 1.31667 23.4365 -9.04011 -33.6817 -9.04011 37.8029 GPRESSAVG: 41908500 3.62007 4.33533 -35.9762 2.5403 22.6592 -9.95657 -33.4809 -9.64151 38.6289 TIMING: 41908500 CPU: 6694.33, 0.00894669/step Wall: 6694.33, 0.00894669/step, 20.1089 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41908500 1938.2943 10489.7594 6861.2790 81.5623 -67793.1364 -735.8133 0.0000 0.0000 21900.7710 -27257.2836 309.4909 -49158.0545 -27086.3054 309.1737 -792.3195 -775.3442 311904.7659 20.8611 21.6360 PRESSURE: 41909000 -203.806 105.058 277.305 105.058 -130.02 -18.3352 277.305 -18.3352 -313.317 GPRESSURE: 41909000 -183.752 189.685 152.828 186.365 -127.59 92.7747 171.26 -15.7001 -267.893 PRESSAVG: 41909000 -57.1593 9.89486 -18.4988 9.89486 9.14974 81.9429 -18.4988 81.9429 3.7031 GPRESSAVG: 41909000 -56.4827 9.80801 -18.4105 13.0702 10.0697 81.7117 -16.8322 82.259 4.27777 TIMING: 41909000 CPU: 6698.78, 0.00888987/step Wall: 6698.78, 0.00888987/step, 19.98 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41909000 1885.3854 10504.9318 6867.0439 86.0034 -67606.0609 -801.3726 0.0000 0.0000 21711.1081 -27352.9608 306.8106 -49064.0689 -27184.0829 310.3458 -215.7144 -193.0782 311635.0900 -14.7688 -14.0451 LDB: ============= START OF LOAD BALANCING ============== 6703.41 LDB: ============== END OF LOAD BALANCING =============== 6703.41 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6703.42 LDB: ============= START OF LOAD BALANCING ============== 6703.78 LDB: Largest compute 2500 load 0.039715 is 13.2% of average load 0.301703 LDB: Average compute 0.011331 is 3.8% of average load 0.301703 LDB: TIME 6703.78 LOAD: AVG 0.301703 MAX 0.327736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6703.78 LOAD: AVG 0.301703 MAX 0.327736 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6703.78 LOAD: AVG 0.301703 MAX 0.319467 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6703.78 LDB: =============== DONE WITH MIGRATION ================ 6703.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 41909500 190.927 236.65 -316.023 236.65 512.699 484.744 -316.023 484.744 35.4062 GPRESSURE: 41909500 104.908 107.863 -347.868 221.596 561.217 538.601 -265.327 276.355 146.799 PRESSAVG: 41909500 -53.3782 27.9788 -18.4517 27.9788 41.4435 57.1741 -18.4517 57.1741 19.3497 GPRESSAVG: 41909500 -55.2537 29.7538 -20.1529 24.7264 39.4419 56.0144 -16.3518 58.1988 19.0886 TIMING: 41909500 CPU: 6703.27, 0.00897145/step Wall: 6703.27, 0.00897145/step, 20.1621 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41909500 1895.7266 10217.2828 6874.1068 77.3420 -67753.0918 -583.8092 0.0000 0.0000 21913.0129 -27359.4298 309.6639 -49272.4427 -27179.5178 309.7571 246.3439 270.9749 310977.0292 2.4716 1.0923 WRITING COORDINATES TO DCD FILE AT STEP 41910000 WRITING COORDINATES TO RESTART FILE AT STEP 41910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41910000 -120.418 -347.259 247.575 -347.259 -221.123 -200.541 247.575 -200.541 -334.283 GPRESSURE: 41910000 -244.052 -461.766 158.565 -153.031 -157.34 -195.114 334.657 -67.2401 -240.671 PRESSAVG: 41910000 -55.2162 -41.3092 -28.1158 -41.3092 20.8724 27.3208 -28.1158 27.3208 33.796 GPRESSAVG: 41910000 -54.5229 -40.4661 -28.2467 -40.1183 22.6598 26.1171 -29.5659 25.5646 34.2454 TIMING: 41910000 CPU: 6707.78, 0.00903083/step Wall: 6707.78, 0.00903083/step, 20.2943 hours remaining, 3689.804688 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: 41910000 1882.9272 10465.5751 6905.7661 87.3232 -67862.7919 -677.3071 0.0000 0.0000 22065.5951 -27132.9122 311.8201 -49198.5074 -26960.6287 310.4932 -225.2745 -214.0208 308820.0005 -0.1826 0.7941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41910000 PRESSURE: 41910500 -715.545 3.8768 -138.74 3.8768 94.3031 -121.572 -138.74 -121.572 -423.984 GPRESSURE: 41910500 -388.648 -326.63 -227.442 -29.93 13.3047 -220.91 -13.5265 -141.141 -556.12 PRESSAVG: 41910500 -46.5974 -57.382 52.0179 -57.382 -0.807685 4.92322 52.0179 4.92322 -23.4085 GPRESSAVG: 41910500 -44.8905 -58.8914 50.6479 -56.9148 1.71111 4.73969 51.7733 7.1553 -24.9114 TIMING: 41910500 CPU: 6712.27, 0.00896879/step Wall: 6712.27, 0.00896879/step, 20.1536 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41910500 1911.6455 10298.6699 6905.4386 91.3668 -67633.9122 -691.0692 0.0000 0.0000 22104.2355 -27013.6251 312.3661 -49117.8606 -26843.8870 311.8872 -348.4086 -310.4879 311360.6848 -23.6045 -22.6969 LDB: ============= START OF LOAD BALANCING ============== 6717.79 LDB: ============== END OF LOAD BALANCING =============== 6717.79 LDB: =============== DONE WITH MIGRATION ================ 6717.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6718.15 LDB: Largest compute 137 load 0.037030 is 12.2% of average load 0.302692 LDB: Average compute 0.011346 is 3.7% of average load 0.302692 LDB: TIME 6718.16 LOAD: AVG 0.302692 MAX 0.32609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6718.16 LOAD: AVG 0.302692 MAX 0.32609 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6718.16 LOAD: AVG 0.302692 MAX 0.320354 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6718.16 LDB: =============== DONE WITH MIGRATION ================ 6718.17 Info: useSync: 1 useProxySync: 0 PRESSURE: 41911000 -18.7598 -56.5588 -48.1292 -56.5588 501.67 -75.4545 -48.1292 -75.4545 421.154 GPRESSURE: 41911000 90.6335 124.599 37.1774 -50.981 477.212 55.6251 -128.072 -213.887 361.647 PRESSAVG: 41911000 -3.4725 -39.5756 29.1979 -39.5756 40.0214 -18.1623 29.1979 -18.1623 5.34971 GPRESSAVG: 41911000 -4.45803 -39.6008 29.9347 -38.0457 39.9221 -17.3283 28.2807 -17.997 4.90071 TIMING: 41911000 CPU: 6716.76, 0.00898737/step Wall: 6716.76, 0.00898737/step, 20.1941 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41911000 1874.3120 10290.7182 6918.7456 83.1351 -68005.1847 -596.8614 0.0000 0.0000 21998.3389 -27436.7962 310.8696 -49435.1351 -27267.2205 310.2850 301.3547 309.8309 309828.3053 13.9662 13.4549 PRESSURE: 41911500 -220.646 -154.987 53.8298 -154.987 -846.427 135.2 53.8298 135.2 -533.508 GPRESSURE: 41911500 -228.182 -129.493 141.508 18.6047 -676.309 49.4955 119.195 38.7123 -629.143 PRESSAVG: 41911500 -14.4382 -31.495 50.9723 -31.495 18.68 23.534 50.9723 23.534 -8.18026 GPRESSAVG: 41911500 -14.5244 -30.545 49.5734 -30.1263 19.6371 24.4616 51.4632 21.8542 -9.33637 TIMING: 41911500 CPU: 6721.23, 0.00894298/step Wall: 6721.23, 0.00894298/step, 20.0931 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41911500 1895.5061 10222.9253 6892.9647 90.7802 -67791.9764 -744.7096 0.0000 0.0000 21955.9509 -27478.5588 310.2706 -49434.5097 -27309.7759 309.8938 -533.5269 -511.2113 311021.3883 -1.3128 -1.4079 PRESSURE: 41912000 -330.046 48.531 -285.26 48.531 -352.81 -9.67279 -285.26 -9.67279 -558.72 GPRESSURE: 41912000 -299.502 45.989 -320.091 131.577 -396.93 -104.045 -324.3 45.1669 -507.184 PRESSAVG: 41912000 -27.2768 3.92939 -5.82952 3.92939 27.2031 -37.8893 -5.82952 -37.8893 12.9219 GPRESSAVG: 41912000 -28.5606 3.78143 -6.87428 2.57194 26.96 -37.4833 -5.90476 -36.5828 13.7303 TIMING: 41912000 CPU: 6725.7, 0.00893798/step Wall: 6725.7, 0.00893798/step, 20.0807 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41912000 1863.6131 10318.5630 6878.2898 95.0305 -67748.2348 -680.6076 0.0000 0.0000 21834.5870 -27438.7590 308.5556 -49273.3460 -27275.3230 309.7272 -413.8588 -401.2053 310144.2504 4.2828 4.0432 PRESSURE: 41912500 -1200.7 -91.2191 -458.689 -91.2191 246.031 234.823 -458.689 234.823 215.753 GPRESSURE: 41912500 -1198 -275.095 -325.997 -44.1779 190.096 47.6222 -332.491 355.37 330.215 PRESSAVG: 41912500 -77.912 9.43143 -3.01737 9.43143 76.9946 -10.836 -3.01737 -10.836 30.7827 GPRESSAVG: 41912500 -78.2466 10.5837 -1.65762 8.07784 77.1024 -11.8776 -3.83903 -10.9157 30.9658 TIMING: 41912500 CPU: 6730.2, 0.00900099/step Wall: 6730.2, 0.00900099/step, 20.221 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41912500 1835.2194 10313.2511 6878.9344 70.5499 -67618.2310 -764.8805 0.0000 0.0000 21829.4462 -27455.7105 308.4829 -49285.1567 -27285.4991 308.6599 -246.3042 -225.8955 310725.3746 9.9551 9.9406 LDB: ============= START OF LOAD BALANCING ============== 6732.15 LDB: ============== END OF LOAD BALANCING =============== 6732.15 LDB: =============== DONE WITH MIGRATION ================ 6732.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6732.51 LDB: Largest compute 108 load 0.038799 is 12.8% of average load 0.302141 LDB: Average compute 0.011353 is 3.8% of average load 0.302141 LDB: TIME 6732.51 LOAD: AVG 0.302141 MAX 0.324023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6732.51 LOAD: AVG 0.302141 MAX 0.324023 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6732.51 LOAD: AVG 0.302141 MAX 0.319439 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6732.52 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6732.52 PRESSURE: 41913000 326.363 109.165 -147.655 109.165 313.139 7.00388 -147.655 7.00388 600.536 GPRESSURE: 41913000 276.837 -51.8127 -103.714 80.3883 318.051 129.949 92.7564 68.4417 662.641 PRESSAVG: 41913000 -74.2329 -5.24085 -32.6539 -5.24085 53.3446 -48.1721 -32.6539 -48.1721 14.7711 GPRESSAVG: 41913000 -74.0715 -7.58499 -32.9109 -4.51978 53.7849 -47.4061 -32.5229 -50.2261 14.5992 TIMING: 41913000 CPU: 6734.69, 0.0089853/step Wall: 6734.69, 0.0089853/step, 20.1845 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41913000 1758.3547 10284.0581 6907.9805 81.8628 -67719.1437 -505.8128 0.0000 0.0000 21821.7061 -27370.9943 308.3735 -49192.7004 -27193.5909 308.0040 413.3462 419.1764 311066.7270 -2.0391 -1.8958 PRESSURE: 41913500 396.536 -178.648 -61.5572 -178.648 330.281 234.598 -61.5572 234.598 372.823 GPRESSURE: 41913500 464.922 -69.4943 185.34 -51.4791 315.804 297.038 197.373 355.22 338.726 PRESSAVG: 41913500 -76.2251 -36.1443 57.3429 -36.1443 101.04 -34.8666 57.3429 -34.8666 -32.9854 GPRESSAVG: 41913500 -76.3832 -33.6357 56.8421 -34.4263 101.288 -33.7509 56.801 -33.1861 -32.475 TIMING: 41913500 CPU: 6739.17, 0.00895105/step Wall: 6739.17, 0.00895105/step, 20.1063 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41913500 1860.3974 10383.5350 6921.0126 87.8941 -68046.0754 -448.4777 0.0000 0.0000 21863.4546 -27378.2593 308.9635 -49241.7139 -27210.7641 309.9653 366.5467 373.1506 309856.3317 -2.7236 -2.5235 PRESSURE: 41914000 108.65 197.709 -379.473 197.709 304.242 159.597 -379.473 159.597 -127.507 GPRESSURE: 41914000 89.1097 37.4362 -299.842 309.638 273.781 238.859 -374.259 133.037 -96.2805 PRESSAVG: 41914000 -123.324 6.62008 -44.2972 6.62008 70.5906 20.5704 -44.2972 20.5704 0.260917 GPRESSAVG: 41914000 -122.331 7.74199 -45.0685 8.22022 70.1892 18.4576 -46.345 19.037 0.914823 TIMING: 41914000 CPU: 6743.65, 0.00896314/step Wall: 6743.65, 0.00896314/step, 20.1322 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41914000 1920.8095 10359.4210 6881.9116 83.1302 -67942.3864 -446.0294 0.0000 0.0000 21910.7360 -27232.4075 309.6317 -49143.1436 -27056.3484 311.0987 95.1282 88.8700 310386.7858 -17.4909 -17.0758 LDB: ============= START OF LOAD BALANCING ============== 6746.49 LDB: ============== END OF LOAD BALANCING =============== 6746.49 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6746.5 LDB: ============= START OF LOAD BALANCING ============== 6746.86 LDB: Largest compute 130 load 0.038836 is 12.8% of average load 0.302303 LDB: Average compute 0.011345 is 3.8% of average load 0.302303 LDB: TIME 6746.86 LOAD: AVG 0.302303 MAX 0.328995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6746.86 LOAD: AVG 0.302303 MAX 0.328995 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6746.86 LOAD: AVG 0.302303 MAX 0.320389 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6746.87 LDB: =============== DONE WITH MIGRATION ================ 6746.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 41914500 -232.98 287.98 47.1447 287.98 -245.475 237.506 47.1447 237.506 32.2047 GPRESSURE: 41914500 -193.282 241.254 -47.7694 60.8121 -196.115 193.76 104.771 228.644 -10.5257 PRESSAVG: 41914500 -52.7467 -9.8199 20.5055 -9.8199 19.0175 -47.0903 20.5055 -47.0903 12.9278 GPRESSAVG: 41914500 -53.7285 -9.74167 19.7663 -13.084 17.2232 -46.431 18.4787 -45.9327 13.4559 TIMING: 41914500 CPU: 6748.13, 0.00897051/step Wall: 6748.13, 0.00897051/step, 20.1475 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41914500 1948.1887 10395.7752 6852.4885 89.9732 -67930.5507 -634.1592 0.0000 0.0000 22117.7617 -27160.5227 312.5573 -49278.2844 -26993.2162 310.8512 -148.7500 -133.3075 310941.1475 -6.9338 -7.6832 WRITING COORDINATES TO DCD FILE AT STEP 41915000 WRITING COORDINATES TO RESTART FILE AT STEP 41915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41915000 -30.5509 -137.863 172.975 -137.863 -469.273 101.564 172.975 101.564 326.882 GPRESSURE: 41915000 103.249 -202.771 123.38 -135.131 -434.055 130.473 171.896 184.489 197.282 PRESSAVG: 41915000 -36.7956 20.7579 23.3873 20.7579 10.3234 -53.9997 23.3873 -53.9997 3.76781 GPRESSAVG: 41915000 -37.1496 20.4846 24.9808 21.456 11.0399 -55.1737 22.5977 -54.9327 3.87667 TIMING: 41915000 CPU: 6752.59, 0.00890074/step Wall: 6752.59, 0.00890074/step, 19.9896 hours remaining, 3689.804688 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: 41915000 1874.5089 10394.9098 6913.2765 82.2548 -67779.8434 -687.3857 0.0000 0.0000 21927.2542 -27275.0248 309.8651 -49202.2790 -27098.5518 310.9463 -57.6473 -44.5080 310441.3182 -7.5681 -7.4110 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41915000 PRESSURE: 41915500 -338.801 -80.8442 244.391 -80.8442 -448.923 280.69 244.391 280.69 -316.966 GPRESSURE: 41915500 -460.935 -55.1955 400.571 -116.351 -456.473 268.82 143.605 323.211 -121.001 PRESSAVG: 41915500 -2.4563 3.10462 24.2245 3.10462 79.0637 6.01911 24.2245 6.01911 5.70604 GPRESSAVG: 41915500 -3.33699 2.47792 23.186 5.3304 78.6654 8.05796 22.7047 5.73316 7.37624 TIMING: 41915500 CPU: 6757.06, 0.00895029/step Wall: 6757.06, 0.00895029/step, 20.0996 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41915500 1883.7908 10428.5004 6818.2379 80.8334 -67624.2282 -754.2593 0.0000 0.0000 21991.7157 -27175.4093 310.7760 -49167.1250 -26996.8063 310.0379 -368.2299 -346.1362 311201.7054 27.4378 27.5682 LDB: ============= START OF LOAD BALANCING ============== 6760.81 LDB: ============== END OF LOAD BALANCING =============== 6760.81 LDB: =============== DONE WITH MIGRATION ================ 6760.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6761.17 LDB: Largest compute 143 load 0.038489 is 12.7% of average load 0.302167 LDB: Average compute 0.011349 is 3.8% of average load 0.302167 LDB: TIME 6761.18 LOAD: AVG 0.302167 MAX 0.323774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6761.18 LOAD: AVG 0.302167 MAX 0.323774 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6761.18 LOAD: AVG 0.302167 MAX 0.320098 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6761.18 LDB: =============== DONE WITH MIGRATION ================ 6761.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 41916000 -268.842 52.775 243.085 52.775 119.892 154.778 243.085 154.778 308.142 GPRESSURE: 41916000 -84.0058 33.3059 198.414 50.8715 -6.57178 254.246 315.083 339.771 254.392 PRESSAVG: 41916000 -97.1486 -1.22449 17.2622 -1.22449 63.6726 -42.1768 17.2622 -42.1768 7.60427 GPRESSAVG: 41916000 -97.5027 -3.78366 18.2076 -0.252485 62.7259 -42.7841 15.9371 -39.8455 6.29291 TIMING: 41916000 CPU: 6761.59, 0.00905054/step Wall: 6761.59, 0.00905054/step, 20.3235 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41916000 1843.3158 10312.3888 6861.3699 74.9422 -67557.2370 -685.7407 0.0000 0.0000 22142.7177 -27008.2432 312.9099 -49150.9609 -26826.5983 311.9294 53.0638 54.6049 311010.2978 -8.6239 -9.4946 PRESSURE: 41916500 172.152 -124.533 77.9889 -124.533 -245.226 -178.137 77.9889 -178.137 -248.669 GPRESSURE: 41916500 105.585 -176.692 -9.24891 -122.446 -145.797 -114.756 28.6961 -81.2359 -194.919 PRESSAVG: 41916500 -29.3257 2.99869 29.3708 2.99869 -20.3543 -13.8287 29.3708 -13.8287 3.49789 GPRESSAVG: 41916500 -31.7374 2.66749 30.1251 2.64876 -18.4485 -13.5435 27.8809 -13.6149 5.89695 TIMING: 41916500 CPU: 6766.11, 0.00904806/step Wall: 6766.11, 0.00904806/step, 20.3167 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41916500 1844.9662 10454.9018 6910.9221 93.5206 -67861.2361 -508.4894 0.0000 0.0000 22121.0053 -26944.4094 312.6031 -49065.4147 -26768.3206 312.2457 -107.2479 -78.3768 311294.1976 -15.3940 -14.7630 PRESSURE: 41917000 -537.555 -349.903 94.6222 -349.903 111.383 322.978 94.6222 322.978 -206.197 GPRESSURE: 41917000 -457.35 -401.735 201.397 -605.796 -5.81846 230.253 99.9017 16.6823 -197.67 PRESSAVG: 41917000 -55.1867 3.96322 7.48193 3.96322 57.3419 10.3163 7.48193 10.3163 -15.4113 GPRESSAVG: 41917000 -55.2595 4.80526 7.29267 3.27756 55.6516 10.4767 6.42739 9.40115 -13.8629 TIMING: 41917000 CPU: 6770.66, 0.00909301/step Wall: 6770.66, 0.00909301/step, 20.4163 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41917000 1914.9417 10389.4068 6901.4548 87.2074 -67487.3182 -756.1759 0.0000 0.0000 22012.4598 -26938.0237 311.0692 -48950.4835 -26763.2637 311.6059 -210.7897 -220.2797 311511.5063 -4.4187 -4.4903 LDB: ============= START OF LOAD BALANCING ============== 6775.35 LDB: ============== END OF LOAD BALANCING =============== 6775.35 LDB: =============== DONE WITH MIGRATION ================ 6775.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6775.72 LDB: Largest compute 137 load 0.039372 is 13.0% of average load 0.301924 LDB: Average compute 0.011324 is 3.8% of average load 0.301924 LDB: TIME 6775.72 LOAD: AVG 0.301924 MAX 0.328132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6775.72 LOAD: AVG 0.301924 MAX 0.328132 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6775.73 LOAD: AVG 0.301924 MAX 0.319471 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6775.73 LDB: =============== DONE WITH MIGRATION ================ 6775.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 41917500 516.809 0.27925 116.145 0.27925 -437.674 52.7897 116.145 52.7897 328.031 GPRESSURE: 41917500 445.83 85.4719 236.42 -30.1322 -236.099 153.761 -77.8414 47.7354 303.024 PRESSAVG: 41917500 -66.2225 -35.706 -19.6328 -35.706 109.423 -12.4037 -19.6328 -12.4037 30.2412 GPRESSAVG: 41917500 -66.6668 -35.726 -18.3226 -33.6027 110.53 -12.8221 -21.0605 -13.4642 29.7237 TIMING: 41917500 CPU: 6775.22, 0.00912517/step Wall: 6775.22, 0.00912517/step, 20.4873 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41917500 1855.8478 10384.3744 6885.8929 82.9513 -67531.1106 -621.2709 0.0000 0.0000 21951.3514 -26991.9638 310.2056 -48943.3152 -26825.8812 311.6090 135.7221 170.9185 310399.1371 24.4805 24.5289 PRESSURE: 41918000 337.35 83.0358 71.099 83.0358 -284.199 106.125 71.099 106.125 545.648 GPRESSURE: 41918000 335.538 68.7319 -18.2508 97.4332 -319.313 109.69 111.453 70.8405 623.894 PRESSAVG: 41918000 8.71622 -11.3196 17.894 -11.3196 46.7245 -34.1612 17.894 -34.1612 -8.74645 GPRESSAVG: 41918000 8.86964 -11.922 18.2938 -12.23 47.6716 -35.3476 17.7317 -34.545 -7.42536 TIMING: 41918000 CPU: 6779.71, 0.00897893/step Wall: 6779.71, 0.00897893/step, 20.1577 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41918000 1873.9170 10484.6300 6995.1619 82.0711 -67726.2365 -692.2127 0.0000 0.0000 22030.1376 -26952.5316 311.3190 -48982.6692 -26770.2826 312.3115 199.5995 213.3727 309832.1514 15.5647 16.3720 PRESSURE: 41918500 -236.641 187.906 164.88 187.906 -476.698 262.924 164.88 262.924 -368.046 GPRESSURE: 41918500 -154.907 218.488 249.643 296.485 -633.726 266.168 117.227 317.586 -251.299 PRESSAVG: 41918500 -72.0122 36.6147 4.90912 36.6147 67.3973 5.97871 4.90912 5.97871 25.9917 GPRESSAVG: 41918500 -71.1933 36.4202 3.28065 34.9816 64.7585 7.11019 7.65523 5.75184 25.6982 TIMING: 41918500 CPU: 6784.22, 0.00903199/step Wall: 6784.22, 0.00903199/step, 20.2756 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41918500 1883.7450 10366.0897 6838.4694 88.3991 -67678.2874 -831.5450 0.0000 0.0000 22050.2921 -27282.8371 311.6038 -49333.1292 -27112.7768 312.0179 -360.4618 -346.6441 310997.5528 7.1256 6.4211 LDB: ============= START OF LOAD BALANCING ============== 6789.79 LDB: ============== END OF LOAD BALANCING =============== 6789.79 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6789.79 LDB: ============= START OF LOAD BALANCING ============== 6790.15 LDB: Largest compute 101 load 0.037351 is 12.4% of average load 0.301981 LDB: Average compute 0.011353 is 3.8% of average load 0.301981 LDB: TIME 6790.15 LOAD: AVG 0.301981 MAX 0.329962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6790.16 LOAD: AVG 0.301981 MAX 0.329962 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6790.16 LOAD: AVG 0.301981 MAX 0.319895 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6790.16 LDB: =============== DONE WITH MIGRATION ================ 6790.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 41919000 147.804 163.088 -105.699 163.088 -182.433 -225.495 -105.699 -225.495 155.431 GPRESSURE: 41919000 66.9748 55.3972 -40.0203 222.035 -9.46563 -276.978 -103.284 -70.1442 159.605 PRESSAVG: 41919000 -17.6186 13.4597 11.908 13.4597 25.5534 -67.7776 11.908 -67.7776 3.85932 GPRESSAVG: 41919000 -16.637 14.6988 11.8793 14.4956 26.0671 -69.3332 11.5386 -65.2882 5.00398 TIMING: 41919000 CPU: 6788.76, 0.00906734/step Wall: 6788.76, 0.00906734/step, 20.3537 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41919000 1902.1060 10356.6825 6893.1775 81.4067 -67752.6766 -655.7821 0.0000 0.0000 22029.7544 -27145.3316 311.3136 -49175.0860 -26974.7780 310.1368 40.2673 72.3714 311001.8238 3.9314 4.8114 PRESSURE: 41919500 -276.165 315.593 1.31445 315.593 -92.9548 -473.732 1.31445 -473.732 -367.321 GPRESSURE: 41919500 -239.348 162.859 60.8315 109.963 -95.3606 -526.665 11.1794 -400.45 -354.208 PRESSAVG: 41919500 -42.632 15.0826 -27.1978 15.0826 67.8358 6.0322 -27.1978 6.0322 -21.8805 GPRESSAVG: 41919500 -42.0085 15.8351 -24.0402 12.7521 68.0391 7.22337 -28.7547 5.10158 -20.3256 TIMING: 41919500 CPU: 6793.24, 0.0089742/step Wall: 6793.24, 0.0089742/step, 20.1433 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41919500 1862.7884 10390.5067 6905.7675 79.1914 -67950.9081 -605.8905 0.0000 0.0000 21968.6440 -27349.9007 310.4500 -49318.5447 -27172.4835 310.3974 -245.4802 -229.6388 310452.6622 1.1078 1.9017 WRITING COORDINATES TO DCD FILE AT STEP 41920000 WRITING COORDINATES TO RESTART FILE AT STEP 41920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41920000 214.433 -1.14565 -277.717 -1.14565 -146.728 160.58 -277.717 160.58 816.951 GPRESSURE: 41920000 336.961 18.137 -140.344 -139.103 -9.61873 120.723 -260.26 117.841 597.471 PRESSAVG: 41920000 -57.1684 -21.979 -9.97002 -21.979 32.5912 28.6586 -9.97002 28.6586 -7.74318 GPRESSAVG: 41920000 -60.117 -22.8846 -11.2636 -22.593 31.6291 29.7826 -8.28142 27.0898 -6.43743 TIMING: 41920000 CPU: 6797.72, 0.00895616/step Wall: 6797.72, 0.00895616/step, 20.1016 hours remaining, 3689.804688 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: 41920000 1897.6492 10347.0663 6884.8254 87.4040 -67905.1408 -545.7395 0.0000 0.0000 21944.9628 -27288.9727 310.1154 -49233.9355 -27119.4867 310.6870 294.8852 308.2713 310459.1927 -10.7734 -11.6418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41920000 WRITING VELOCITIES TO RESTART FILE AT STEP 41920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41920500 530.63 -158.551 -310.271 -158.551 -490.513 -170.554 -310.271 -170.554 -40.2727 GPRESSURE: 41920500 406.649 -123.624 -189.347 -28.3262 -287.623 15.7765 -101.237 -47.8632 -78.7275 PRESSAVG: 41920500 47.1531 10.0969 -2.83713 10.0969 -4.90753 30.4062 -2.83713 30.4062 -9.99356 GPRESSAVG: 41920500 48.1853 10.984 -0.692634 12.7499 -3.9031 31.6778 -2.7549 30.4701 -10.877 TIMING: 41920500 CPU: 6802.2, 0.00895613/step Wall: 6802.2, 0.00895613/step, 20.1003 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41920500 1899.4856 10257.8387 6852.1277 92.4670 -67938.4892 -507.5827 0.0000 0.0000 21986.5691 -27357.5838 310.7033 -49344.1528 -27186.3916 309.4759 -0.0520 13.4327 310314.5052 10.7507 11.1351 LDB: ============= START OF LOAD BALANCING ============== 6804.15 LDB: ============== END OF LOAD BALANCING =============== 6804.15 LDB: =============== DONE WITH MIGRATION ================ 6804.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6804.51 LDB: Largest compute 2492 load 0.038131 is 12.7% of average load 0.301110 LDB: Average compute 0.011332 is 3.8% of average load 0.301110 LDB: TIME 6804.52 LOAD: AVG 0.30111 MAX 0.327827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6804.52 LOAD: AVG 0.30111 MAX 0.327827 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6804.52 LOAD: AVG 0.30111 MAX 0.318324 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6804.52 LDB: =============== DONE WITH MIGRATION ================ 6804.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 41921000 386.867 131.798 258.939 131.798 -217.233 67.5645 258.939 67.5645 -140.583 GPRESSURE: 41921000 300.867 130.883 140.919 157.599 -172.365 -82.1463 300.114 195.542 -34.4747 PRESSAVG: 41921000 -9.83267 -27.994 -19.3203 -27.994 12.6284 3.79677 -19.3203 3.79677 16.826 GPRESSAVG: 41921000 -12.2912 -29.2698 -18.9727 -29.9557 12.3718 1.8837 -20.5494 4.55827 16.3023 TIMING: 41921000 CPU: 6806.69, 0.00897119/step Wall: 6806.69, 0.00897119/step, 20.1328 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41921000 1859.6135 10305.0292 6856.9316 75.6391 -67923.4832 -456.5516 0.0000 0.0000 21801.1657 -27481.6558 308.0833 -49282.8215 -27319.8031 309.9188 9.6838 31.3426 312186.6172 6.5406 5.4609 PRESSURE: 41921500 215.357 167.453 -460.278 167.453 366.637 -54.0685 -460.278 -54.0685 670.934 GPRESSURE: 41921500 321.185 132.063 -301.952 100.894 343.957 -112.86 -243.999 -57.8771 725.661 PRESSAVG: 41921500 -27.4583 59.2611 149.402 59.2611 19.921 41.2227 149.402 41.2227 -7.25003 GPRESSAVG: 41921500 -28.7424 58.6412 147.299 58.8725 18.4851 40.3139 154.491 39.6635 -7.38213 TIMING: 41921500 CPU: 6811.16, 0.00894875/step Wall: 6811.16, 0.00894875/step, 20.0812 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41921500 1871.1544 10298.3281 6872.5556 71.4749 -67748.0871 -690.9374 0.0000 0.0000 21862.7284 -27462.7831 308.9533 -49325.5116 -27299.6291 309.8730 417.6429 463.6012 310392.8630 -4.9291 -5.8798 PRESSURE: 41922000 293.817 -40.9442 284.674 -40.9442 -1041.99 -238.455 284.674 -238.455 38.6615 GPRESSURE: 41922000 302.374 -90.2114 246.63 63.5779 -1026.39 -234.052 222.563 -285.073 81.5 PRESSAVG: 41922000 -82.8533 -23.3642 112.948 -23.3642 -10.6023 71.5209 112.948 71.5209 42.029 GPRESSAVG: 41922000 -82.915 -22.1946 113.828 -21.4181 -10.894 73.2512 111.798 71.8335 41.8812 TIMING: 41922000 CPU: 6815.64, 0.00896531/step Wall: 6815.64, 0.00896531/step, 20.1172 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41922000 1813.3231 10357.5450 6854.4555 77.0920 -67707.6908 -717.2643 0.0000 0.0000 22007.5380 -27315.0015 310.9996 -49322.5395 -27146.1930 308.6253 -236.5037 -214.1729 311902.7642 -17.1422 -17.3093 LDB: ============= START OF LOAD BALANCING ============== 6818.49 LDB: ============== END OF LOAD BALANCING =============== 6818.49 LDB: =============== DONE WITH MIGRATION ================ 6818.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6818.86 LDB: Largest compute 2529 load 0.037628 is 12.5% of average load 0.301056 LDB: Average compute 0.011321 is 3.8% of average load 0.301056 LDB: TIME 6818.86 LOAD: AVG 0.301056 MAX 0.323254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6818.86 LOAD: AVG 0.301056 MAX 0.323254 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6818.86 LOAD: AVG 0.301056 MAX 0.319002 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6818.86 LDB: =============== DONE WITH MIGRATION ================ 6818.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 41922500 187.721 343.466 70.093 343.466 6.31913 201.026 70.093 201.026 221.536 GPRESSURE: 41922500 195.118 123.712 -119.268 212.874 161.44 206.981 29.8356 156.251 125.358 PRESSAVG: 41922500 7.79427 -14.9044 31.1664 -14.9044 31.1461 -24.1856 31.1664 -24.1856 1.29834 GPRESSAVG: 41922500 5.40268 -15.5884 28.5927 -17.7155 29.4737 -23.3558 31.518 -25.6158 -0.425995 TIMING: 41922500 CPU: 6820.16, 0.00903273/step Wall: 6820.16, 0.00903273/step, 20.2672 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41922500 1891.7340 10384.0393 6896.6138 92.3244 -67738.7341 -499.3557 0.0000 0.0000 21852.3086 -27121.0696 308.8060 -48973.3782 -26952.2608 310.5209 138.5253 160.6386 310726.1692 13.4129 11.4835 PRESSURE: 41923000 -363.932 -312.851 46.251 -312.851 295.514 -153.076 46.251 -153.076 -392.416 GPRESSURE: 41923000 -229.76 -164.207 23.5092 -430.938 158.418 -55.7348 -89.1866 -183.543 -374.452 PRESSAVG: 41923000 -11.5888 -38.6006 37.7594 -38.6006 6.69896 59.2852 37.7594 59.2852 3.98915 GPRESSAVG: 41923000 -12.1562 -39.4442 37.0159 -37.7928 6.66037 61.1508 37.7212 59.9417 2.97067 TIMING: 41923000 CPU: 6824.64, 0.00895015/step Wall: 6824.64, 0.00895015/step, 20.0807 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41923000 1904.8608 10410.3504 6866.0595 95.3350 -67836.6829 -632.1055 0.0000 0.0000 22033.7422 -27158.4406 311.3699 -49192.1828 -26982.3194 310.8439 -153.6115 -148.5979 311774.4380 -0.3002 -0.8417 PRESSURE: 41923500 -583.496 -254.629 -182.399 -254.629 -623.03 137.758 -182.399 137.758 -469.671 GPRESSURE: 41923500 -511.53 -303.459 -256.415 -32.0011 -531.65 147.968 -264.554 281.86 -553.993 PRESSAVG: 41923500 -35.756 -82.5957 -59.0544 -82.5957 69.7013 -2.13935 -59.0544 -2.13935 3.3943 GPRESSAVG: 41923500 -35.2535 -80.4261 -56.9804 -81.8804 68.9374 -5.89913 -59.8101 -4.11988 3.93741 TIMING: 41923500 CPU: 6829.11, 0.00895691/step Wall: 6829.11, 0.00895691/step, 20.0946 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41923500 1931.1494 10364.3989 6930.3473 87.7529 -67797.2481 -773.2635 0.0000 0.0000 21974.5504 -27282.3127 310.5335 -49256.8631 -27115.1809 311.0745 -558.7321 -532.3910 310899.6703 12.4466 12.5404 LDB: ============= START OF LOAD BALANCING ============== 6832.85 LDB: ============== END OF LOAD BALANCING =============== 6832.85 LDB: =============== DONE WITH MIGRATION ================ 6832.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6833.2 LDB: Largest compute 2600 load 0.038322 is 12.7% of average load 0.301501 LDB: Average compute 0.011343 is 3.8% of average load 0.301501 LDB: TIME 6833.21 LOAD: AVG 0.301501 MAX 0.320611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6833.21 LOAD: AVG 0.301501 MAX 0.320611 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6833.21 LOAD: AVG 0.301501 MAX 0.318565 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6833.21 LDB: =============== DONE WITH MIGRATION ================ 6833.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41924000 500.346 124.381 -22.8293 124.381 238.884 274.684 -22.8293 274.684 -23.0155 GPRESSURE: 41924000 469.271 85.6998 89.1561 26.6866 315.392 341.678 -167.437 203.811 37.3014 PRESSAVG: 41924000 23.6034 21.2 29.7933 21.2 44.209 -2.45162 29.7933 -2.45162 2.43962 GPRESSAVG: 41924000 22.5303 17.9493 30.2598 21.6693 43.0862 -0.731518 32.4616 -2.64712 4.03391 TIMING: 41924000 CPU: 6833.59, 0.00896006/step Wall: 6833.59, 0.00896006/step, 20.1004 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41924000 1930.7925 10392.6327 6879.8914 92.7449 -67774.6311 -527.2271 0.0000 0.0000 22072.8515 -26932.9453 311.9226 -49005.7968 -26768.7532 311.5496 238.7381 273.9882 309243.1698 23.4174 23.2168 PRESSURE: 41924500 321.7 146.396 -58.9948 146.396 476.598 -99.3535 -58.9948 -99.3535 -178.308 GPRESSURE: 41924500 227.6 122.282 -164.504 -72.3778 659.294 -3.78578 129.973 82.9318 -253.821 PRESSAVG: 41924500 -17.4373 -27.9314 46.2272 -27.9314 17.8166 23.8691 46.2272 23.8691 -15.5088 GPRESSAVG: 41924500 -14.954 -27.6422 45.9255 -30.1163 18.0269 24.8502 44.2481 24.2895 -16.7341 TIMING: 41924500 CPU: 6838.09, 0.00898768/step Wall: 6838.09, 0.00898768/step, 20.1611 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41924500 1939.9400 10435.9572 6876.9753 79.5693 -67842.8870 -532.1952 0.0000 0.0000 21887.5566 -27155.0838 309.3041 -49042.6404 -26987.7360 311.8080 206.6633 211.0245 310954.9615 -5.0432 -4.5537 PRESSURE: 41925000 -454.76 -3.89183 2.94088 -3.89183 -381.632 231.291 2.94088 231.291 -354.8 GPRESSURE: 41925000 -403.968 -207.687 43.8951 -56.2715 -286.374 151.543 -19.0663 52.8285 -427.207 PRESSAVG: 41925000 59.0078 5.60186 84.9791 5.60186 -27.0971 107.259 84.9791 107.259 1.87433 GPRESSAVG: 41925000 58.6211 5.66858 85.6913 4.83574 -28.3941 106.019 85.1094 105.398 1.79656 TIMING: 41925000 CPU: 6842.58, 0.00898793/step Wall: 6842.58, 0.00898793/step, 20.1604 hours remaining, 3689.804688 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: 41925000 1894.9988 10289.5270 6844.6951 90.6242 -67884.2355 -677.4725 0.0000 0.0000 21885.4738 -27556.3891 309.2747 -49441.8629 -27385.8571 309.6176 -397.0641 -372.5164 310355.6015 11.2616 10.6745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41925000 WRITING COORDINATES TO DCD FILE AT STEP 41925000 WRITING COORDINATES TO RESTART FILE AT STEP 41925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41925000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6847.2 LDB: ============== END OF LOAD BALANCING =============== 6847.2 LDB: =============== DONE WITH MIGRATION ================ 6847.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6847.56 LDB: Largest compute 2506 load 0.037807 is 12.6% of average load 0.301178 LDB: Average compute 0.011368 is 3.8% of average load 0.301178 LDB: TIME 6847.56 LOAD: AVG 0.301178 MAX 0.321725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6847.56 LOAD: AVG 0.301178 MAX 0.321725 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6847.56 LOAD: AVG 0.301178 MAX 0.318793 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6847.56 LDB: =============== DONE WITH MIGRATION ================ 6847.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 41925500 -646.66 191.775 108.671 191.775 -178.605 -340.785 108.671 -340.785 131.501 GPRESSURE: 41925500 -463.033 393.939 1.83252 265.719 -268.369 -238.279 103.221 -349.942 155.204 PRESSAVG: 41925500 -14.9681 19.9641 -5.70299 19.9641 -0.759474 31.895 -5.70299 31.895 31.9333 GPRESSAVG: 41925500 -15.3421 19.0236 -6.29827 19.1692 -2.34425 32.3174 -4.49641 33.6535 33.1614 TIMING: 41925500 CPU: 6847.06, 0.00896249/step Wall: 6847.06, 0.00896249/step, 20.1021 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41925500 1894.1630 10391.9373 6838.7248 90.1169 -68135.6330 -560.0044 0.0000 0.0000 21901.3882 -27579.3072 309.4996 -49480.6954 -27414.8804 308.3763 -231.2545 -192.0659 309570.9500 5.4019 5.1584 PRESSURE: 41926000 150.016 295.066 -169.619 295.066 -7.39515 9.01712 -169.619 9.01712 154.404 GPRESSURE: 41926000 147.211 399.96 -16.4982 433.108 150.278 -28.8149 100.748 27.3944 63.6419 PRESSAVG: 41926000 -37.9509 12.4375 4.03336 12.4375 37.3535 35.4343 4.03336 35.4343 27.0916 GPRESSAVG: 41926000 -36.0971 14.1054 6.20891 11.0286 37.3589 36.0168 3.37 33.433 26.5688 TIMING: 41926000 CPU: 6851.53, 0.00893526/step Wall: 6851.53, 0.00893526/step, 20.0398 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41926000 1912.4839 10439.4615 6867.1446 82.3840 -68057.9262 -513.6619 0.0000 0.0000 21809.4455 -27460.6686 308.2003 -49270.1141 -27299.8913 308.7524 99.0082 120.3770 311394.6306 8.8314 9.2769 PRESSURE: 41926500 134.127 153.266 113.142 153.266 525.553 175.369 113.142 175.369 167.333 GPRESSURE: 41926500 173.211 -15.1033 2.15607 32.94 437.748 127.161 -46.1014 210.457 223.229 PRESSAVG: 41926500 -38.5828 -18.3042 15.8173 -18.3042 -5.23429 -3.19939 15.8173 -3.19939 16.0245 GPRESSAVG: 41926500 -37.5022 -18.8035 15.188 -19.4756 -5.93155 -2.97739 14.3661 -2.53855 15.9159 TIMING: 41926500 CPU: 6856.03, 0.00899545/step Wall: 6856.03, 0.00899545/step, 20.1735 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41926500 1938.2611 10352.9881 6837.3323 92.8929 -68009.7412 -433.8106 0.0000 0.0000 21887.7589 -27334.3184 309.3070 -49222.0773 -27162.5433 310.6229 275.6709 278.0629 312035.4676 -9.2642 -9.1726 LDB: ============= START OF LOAD BALANCING ============== 6861.58 LDB: ============== END OF LOAD BALANCING =============== 6861.58 LDB: =============== DONE WITH MIGRATION ================ 6861.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6861.94 LDB: Largest compute 104 load 0.037298 is 12.4% of average load 0.299955 LDB: Average compute 0.011300 is 3.8% of average load 0.299955 LDB: TIME 6861.95 LOAD: AVG 0.299955 MAX 0.321776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6861.95 LOAD: AVG 0.299955 MAX 0.321776 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6861.95 LOAD: AVG 0.299955 MAX 0.317484 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6861.95 LDB: =============== DONE WITH MIGRATION ================ 6861.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41927000 356.39 402.636 -0.254255 402.636 397.199 -58.391 -0.254255 -58.391 29.8225 GPRESSURE: 41927000 385.96 472.582 110.371 369.236 431.666 -229.083 72.1112 -33.9328 -22.4725 PRESSAVG: 41927000 -18.1611 25.283 29.6063 25.283 -46.7183 -1.39151 29.6063 -1.39151 15.416 GPRESSAVG: 41927000 -17.7249 24.6856 30.6547 25.5602 -45.9803 0.951976 29.8327 -2.73824 13.6936 TIMING: 41927000 CPU: 6860.55, 0.00904525/step Wall: 6860.55, 0.00904525/step, 20.284 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41927000 1847.4408 10599.0913 6837.7119 92.1185 -67927.6960 -552.6267 0.0000 0.0000 21850.1054 -27253.8547 308.7749 -49103.9602 -27089.0857 310.7971 261.1369 265.0512 310714.9187 -16.4878 -16.6705 PRESSURE: 41927500 -108.242 -320.387 -34.0437 -320.387 287.471 534.683 -34.0437 534.683 -330.785 GPRESSURE: 41927500 119.347 -439.86 144.749 -163.265 378.693 395.125 -143.829 323.755 -577.764 PRESSAVG: 41927500 11.4907 53.1462 39.4103 53.1462 47.6557 10.3194 39.4103 10.3194 26.2271 GPRESSAVG: 41927500 12.1411 52.8968 40.0662 50.3097 46.1383 11.8732 39.0074 9.34005 26.4994 TIMING: 41927500 CPU: 6865.04, 0.00897489/step Wall: 6865.04, 0.00897489/step, 20.1249 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41927500 1850.0163 10221.4373 6822.1128 84.6725 -67682.9724 -620.4990 0.0000 0.0000 21942.5416 -27382.6908 310.0811 -49325.2324 -27201.3113 309.8895 -50.5184 -26.5750 310797.7937 28.4578 28.2596 PRESSURE: 41928000 -28.2828 -215.557 112.793 -215.557 66.6999 -210.071 112.793 -210.071 298.969 GPRESSURE: 41928000 -69.9782 -126.771 310.226 -254.944 181.838 -193.843 232.28 -225.964 300.611 PRESSAVG: 41928000 20.9765 -14.9269 11.3124 -14.9269 -39.8926 52.8787 11.3124 52.8787 -18.7625 GPRESSAVG: 41928000 21.7235 -12.6904 11.5279 -17.5218 -39.0813 53.5794 13.7816 52.4004 -20.3674 TIMING: 41928000 CPU: 6869.54, 0.00900071/step Wall: 6869.54, 0.00900071/step, 20.1816 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41928000 1823.0586 10452.9978 6829.3021 79.4359 -67811.0133 -498.6217 0.0000 0.0000 21920.6965 -27204.1440 309.7724 -49124.8405 -27036.0230 310.3897 112.4620 137.4901 310677.1214 -12.5596 -12.5750 PRESSURE: 41928500 -499.444 11.7014 -101.518 11.7014 -207.832 -341.847 -101.518 -341.847 10.6177 GPRESSURE: 41928500 -362.666 99.8453 -61.1037 -229.091 -182.68 -236.68 46.3552 -333.23 -45.1094 PRESSAVG: 41928500 15.8315 -13.0759 16.2917 -13.0759 -37.203 26.7332 16.2917 26.7332 -1.04682 GPRESSAVG: 41928500 17.5851 -12.095 16.2737 -15.6416 -37.37 26.6923 15.9309 27.0702 -0.800543 TIMING: 41928500 CPU: 6874.01, 0.00895237/step Wall: 6874.01, 0.00895237/step, 20.072 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41928500 1966.1112 10333.9308 6855.5413 80.5686 -68007.4395 -619.8635 0.0000 0.0000 21852.9303 -27538.2207 308.8148 -49391.1511 -27366.2351 309.4198 -232.2193 -196.8185 310459.2171 -7.4728 -6.8618 LDB: ============= START OF LOAD BALANCING ============== 6875.96 LDB: ============== END OF LOAD BALANCING =============== 6875.96 LDB: =============== DONE WITH MIGRATION ================ 6875.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6876.33 LDB: Largest compute 96 load 0.037183 is 12.3% of average load 0.303051 LDB: Average compute 0.011364 is 3.7% of average load 0.303051 LDB: TIME 6876.33 LOAD: AVG 0.303051 MAX 0.328183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6876.33 LOAD: AVG 0.303051 MAX 0.328183 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6876.33 LOAD: AVG 0.303051 MAX 0.319769 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6876.34 LDB: =============== DONE WITH MIGRATION ================ 6876.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41929000 -390.437 -266.889 -200.34 -266.889 296.084 123.926 -200.34 123.926 -368.253 GPRESSURE: 41929000 -283.006 -227.418 -148.254 -249.437 218.678 72.1092 -385.196 171.585 -462.375 PRESSAVG: 41929000 20.3676 -26.9369 -45.9902 -26.9369 -10.8289 -45.0121 -45.9902 -45.0121 24.0173 GPRESSAVG: 41929000 21.7775 -27.426 -46.4718 -27.0608 -12.3526 -45.1328 -45.6039 -44.9328 25.0266 TIMING: 41929000 CPU: 6878.51, 0.00898698/step Wall: 6878.51, 0.00898698/step, 20.1483 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41929000 1865.5061 10314.8965 6894.1819 86.9161 -67966.2869 -764.5075 0.0000 0.0000 21992.7267 -27576.5671 310.7903 -49569.2938 -27409.5388 309.2610 -154.2019 -175.5679 310478.3592 11.1854 11.4838 PRESSURE: 41929500 -557.359 -72.4402 190.37 -72.4402 -655.328 -104.663 190.37 -104.663 -919.909 GPRESSURE: 41929500 -499.852 81.0518 325.562 59.5131 -689.403 -73.8092 145.237 60.4476 -794.895 PRESSAVG: 41929500 31.4679 23.6818 9.55432 23.6818 -67.8924 -51.1861 9.55432 -51.1861 -3.55566 GPRESSAVG: 41929500 31.57 23.1661 9.49298 23.6016 -68.3829 -51.3302 9.0202 -50.4353 -4.79968 TIMING: 41929500 CPU: 6883, 0.00897754/step Wall: 6883, 0.00897754/step, 20.1259 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41929500 1947.4733 10448.5593 6840.7623 83.0386 -67797.1972 -817.6067 0.0000 0.0000 22033.4526 -27261.5178 311.3658 -49294.9704 -27082.9206 309.8453 -710.8652 -661.3833 310141.2767 -13.3267 -13.8709 WRITING COORDINATES TO DCD FILE AT STEP 41930000 WRITING COORDINATES TO RESTART FILE AT STEP 41930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41930000 -220.777 189.419 207.24 189.419 -122.705 209.484 207.24 209.484 -211.345 GPRESSURE: 41930000 -163.994 79.8311 43.7687 299.642 -59.7869 283.447 115.782 119.864 -288.244 PRESSAVG: 41930000 79.0564 45.3117 27.3251 45.3117 -32.0988 1.80178 27.3251 1.80178 9.093 GPRESSAVG: 41930000 78.1963 43.5189 27.6227 48.3805 -32.0438 1.2841 27.37 -2.85261 7.88982 TIMING: 41930000 CPU: 6887.51, 0.00902627/step Wall: 6887.51, 0.00902626/step, 20.2339 hours remaining, 3689.804688 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: 41930000 1888.3060 10278.0818 6818.8714 89.1751 -67848.7555 -663.3791 0.0000 0.0000 21895.1496 -27542.5506 309.4114 -49437.7003 -27368.5937 310.9658 -184.9425 -170.6749 309912.8295 18.6835 18.0141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41930000 LDB: ============= START OF LOAD BALANCING ============== 6890.37 LDB: ============== END OF LOAD BALANCING =============== 6890.37 LDB: =============== DONE WITH MIGRATION ================ 6890.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6890.74 LDB: Largest compute 280 load 0.037503 is 12.4% of average load 0.303506 LDB: Average compute 0.011367 is 3.7% of average load 0.303506 LDB: TIME 6890.75 LOAD: AVG 0.303506 MAX 0.328562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6890.75 LOAD: AVG 0.303506 MAX 0.328562 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6890.75 LOAD: AVG 0.303506 MAX 0.321621 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6890.75 LDB: =============== DONE WITH MIGRATION ================ 6890.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 41930500 164.597 326.528 131.229 326.528 24.4421 -224.667 131.229 -224.667 233.278 GPRESSURE: 41930500 178.983 307.288 -11.6005 469.732 128.166 -235.878 -59.0131 12.6943 231.132 PRESSAVG: 41930500 10.4164 65.1076 92.7516 65.1076 39.7499 20.1184 92.7516 20.1184 -14.1667 GPRESSAVG: 41930500 7.99628 64.4559 91.0926 64.0343 39.425 20.2361 92.8054 24.0985 -13.5139 TIMING: 41930500 CPU: 6892.09, 0.0091506/step Wall: 6892.09, 0.0091506/step, 20.5113 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41930500 1865.3007 10276.3960 6874.7717 90.4675 -67904.1164 -533.8994 0.0000 0.0000 21949.9798 -27381.1000 310.1862 -49331.0799 -27202.1454 309.6400 140.7724 179.4271 309816.5354 11.9999 11.3024 PRESSURE: 41931000 -178.674 117.942 166.739 117.942 -78.2116 -406.287 166.739 -406.287 -2.0627 GPRESSURE: 41931000 -38.8021 245.357 107.05 99.4381 -35.03 -414.431 92.1324 -368.278 -136.559 PRESSAVG: 41931000 -5.15204 30.5556 43.0306 30.5556 -9.47059 20.4167 43.0306 20.4167 29.106 GPRESSAVG: 41931000 -5.96756 29.4764 45.0361 30.8828 -10.2067 20.4632 43.3294 19.5926 28.4707 TIMING: 41931000 CPU: 6896.64, 0.00911464/step Wall: 6896.64, 0.00911464/step, 20.4295 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41931000 1903.5613 10367.1732 6799.6120 79.5639 -67731.3211 -543.3045 0.0000 0.0000 21959.9771 -27164.7381 310.3275 -49124.7152 -26982.7316 310.8404 -86.3162 -70.1304 310669.7520 4.8278 4.0988 PRESSURE: 41931500 -134.561 -432.394 281.131 -432.394 83.9809 374.679 281.131 374.679 -169.516 GPRESSURE: 41931500 -0.122596 -424.815 243.958 -311.286 99.3758 519.472 119.541 264.377 -275.893 PRESSAVG: 41931500 -8.23776 51.6929 -14.2467 51.6929 11.6364 27.1808 -14.2467 27.1808 0.968427 GPRESSAVG: 41931500 -7.68017 53.6833 -13.9473 54.0172 11.702 26.9558 -15.1257 27.3716 1.98225 TIMING: 41931500 CPU: 6901.16, 0.00902899/step Wall: 6901.16, 0.00902899/step, 20.2362 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41931500 1872.8757 10435.6714 6845.9951 85.6573 -67773.6703 -686.7148 0.0000 0.0000 22062.5169 -27157.6685 311.7766 -49220.1854 -26981.4530 311.4302 -73.3654 -58.8799 309665.9346 1.4557 2.0014 LDB: ============= START OF LOAD BALANCING ============== 6904.91 LDB: ============== END OF LOAD BALANCING =============== 6904.91 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6904.91 LDB: ============= START OF LOAD BALANCING ============== 6905.27 LDB: Largest compute 104 load 0.037696 is 12.5% of average load 0.302725 LDB: Average compute 0.011362 is 3.8% of average load 0.302725 LDB: TIME 6905.27 LOAD: AVG 0.302725 MAX 0.325806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6905.28 LOAD: AVG 0.302725 MAX 0.325806 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6905.28 LOAD: AVG 0.302725 MAX 0.320741 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6905.28 LDB: =============== DONE WITH MIGRATION ================ 6905.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 41932000 126.923 180.728 84.269 180.728 82.4696 -119.043 84.269 -119.043 -67.6296 GPRESSURE: 41932000 154.358 101.223 -20.9842 270.559 176.669 -25.1795 270.89 -44.8283 -162.527 PRESSAVG: 41932000 32.1973 73.9349 7.16552 73.9349 28.582 40.6491 7.16552 40.6491 -8.66602 GPRESSAVG: 41932000 32.5931 72.7619 5.83054 70.6568 29.5767 40.4191 8.54562 40.8049 -9.24346 TIMING: 41932000 CPU: 6905.68, 0.00905324/step Wall: 6905.68, 0.00905324/step, 20.2893 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41932000 1906.0287 10360.2095 6847.9313 80.3290 -67984.9426 -659.3692 0.0000 0.0000 21985.9240 -27463.8893 310.6942 -49449.8133 -27298.5301 311.2527 47.2543 56.1664 309740.1438 17.3711 17.6421 PRESSURE: 41932500 233.883 -123.715 539.88 -123.715 523.176 240.998 539.88 240.998 432.497 GPRESSURE: 41932500 301.556 -55.0825 440.906 -409.43 478.028 369.698 453.506 208.183 417.478 PRESSAVG: 41932500 82.5159 36.5497 -20.7448 36.5497 -17.1296 -29.026 -20.7448 -29.026 13.4709 GPRESSAVG: 41932500 82.1676 36.6217 -17.1721 37.9582 -16.9191 -28.3787 -19.8686 -30.6106 13.6229 TIMING: 41932500 CPU: 6910.19, 0.00902129/step Wall: 6910.19, 0.00902129/step, 20.2165 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41932500 1838.6326 10298.8056 6831.5240 88.0610 -67843.6005 -488.7220 0.0000 0.0000 21945.2692 -27330.0301 310.1197 -49275.2993 -27161.9927 309.9400 396.5188 399.0208 309665.7082 26.2857 26.2905 PRESSURE: 41933000 -196.519 98.4386 175.568 98.4386 557.166 -155.225 175.568 -155.225 147.044 GPRESSURE: 41933000 -147.284 43.0748 146.089 64.3549 599.846 -172.221 153.776 -9.9701 75.0252 PRESSAVG: 41933000 -103.153 41.9649 -14.8805 41.9649 51.9516 9.81892 -14.8805 9.81892 -5.79647 GPRESSAVG: 41933000 -103.513 44.2831 -15.6285 39.0884 51.4265 8.30097 -15.5172 9.32457 -6.74001 TIMING: 41933000 CPU: 6914.74, 0.00909958/step Wall: 6914.74, 0.00909958/step, 20.3906 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41933000 1864.7534 10389.2017 6851.6933 82.4196 -67720.2983 -780.5779 0.0000 0.0000 21860.7262 -27452.0821 308.9250 -49312.8083 -27284.7053 310.4176 169.2301 175.8624 310536.6643 -18.9992 -19.6088 LDB: ============= START OF LOAD BALANCING ============== 6919.4 LDB: ============== END OF LOAD BALANCING =============== 6919.4 LDB: =============== DONE WITH MIGRATION ================ 6919.41 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6919.77 LDB: Largest compute 2599 load 0.038235 is 12.6% of average load 0.303140 LDB: Average compute 0.011347 is 3.7% of average load 0.303140 LDB: TIME 6919.77 LOAD: AVG 0.30314 MAX 0.323443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6919.78 LOAD: AVG 0.30314 MAX 0.323443 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6919.78 LOAD: AVG 0.30314 MAX 0.320647 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6919.78 LDB: =============== DONE WITH MIGRATION ================ 6919.78 Info: useSync: 1 useProxySync: 0 PRESSURE: 41933500 -233.879 230.814 -328.723 230.814 -76.2688 -223.159 -328.723 -223.159 -228.535 GPRESSURE: 41933500 -221.951 137.314 -80.1311 224.702 -29.6379 -289.426 -314.078 -83.871 -124.381 PRESSAVG: 41933500 -3.6929 15.7875 40.4164 15.7875 83.6899 8.82732 40.4164 8.82732 16.1016 GPRESSAVG: 41933500 -3.98598 17.3026 40.1266 17.3511 83.9775 10.5031 39.2637 11.1249 12.982 TIMING: 41933500 CPU: 6919.27, 0.00904683/step Wall: 6919.27, 0.00904683/step, 20.2712 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41933500 1803.0593 10150.9612 6805.7543 86.4398 -67786.5336 -788.2146 0.0000 0.0000 22010.3034 -27718.2302 311.0387 -49728.5336 -27534.4162 308.5475 -179.5611 -125.3234 310437.2637 32.0329 30.9912 PRESSURE: 41934000 -64.4659 -143.312 -251.568 -143.312 269.319 324.291 -251.568 324.291 -248.757 GPRESSURE: 41934000 -59.569 -204.667 -320.187 16.7067 349.022 355.248 -300.191 202.536 -307.91 PRESSAVG: 41934000 -33.5838 44.4009 2.49255 44.4009 13.4244 30.4934 2.49255 30.4934 -21.6505 GPRESSAVG: 41934000 -34.3415 47.0906 3.57084 42.6847 11.1474 29.7857 3.55705 31.1601 -21.9817 TIMING: 41934000 CPU: 6923.8, 0.00906852/step Wall: 6923.8, 0.00906852/step, 20.3185 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41934000 1859.9632 10291.7796 6832.9725 86.1458 -67826.7187 -532.7381 0.0000 0.0000 22032.5685 -27256.0271 311.3534 -49288.5956 -27074.2852 309.2875 -14.6347 -6.1523 310588.5967 -13.9366 -15.0586 PRESSURE: 41934500 381.06 -107.049 -51.6586 -107.049 956.982 274.03 -51.6586 274.03 161.528 GPRESSURE: 41934500 357.783 41.2565 41.5937 35.1449 866.372 202.033 -115.029 259.877 253.304 PRESSAVG: 41934500 -22.256 87.3715 21.3241 87.3715 46.8852 -15.6839 21.3241 -15.6839 -5.18711 GPRESSAVG: 41934500 -22.0226 86.6532 22.1481 86.8258 46.0379 -16.4556 20.6417 -15.0461 -5.08234 TIMING: 41934500 CPU: 6928.32, 0.00903966/step Wall: 6928.32, 0.00903966/step, 20.2526 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41934500 1864.8300 10395.8247 6821.0368 86.0937 -67964.9363 -499.0963 0.0000 0.0000 21886.6123 -27409.6351 309.2908 -49296.2474 -27238.8445 309.4689 499.8567 492.4862 310098.2766 6.4807 6.3110 LDB: ============= START OF LOAD BALANCING ============== 6933.87 LDB: ============== END OF LOAD BALANCING =============== 6933.87 LDB: =============== DONE WITH MIGRATION ================ 6933.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6934.24 LDB: Largest compute 98 load 0.037195 is 12.3% of average load 0.301822 LDB: Average compute 0.011346 is 3.8% of average load 0.301822 LDB: TIME 6934.24 LOAD: AVG 0.301822 MAX 0.329803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6934.24 LOAD: AVG 0.301822 MAX 0.329803 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6934.24 LOAD: AVG 0.301822 MAX 0.319658 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6934.25 LDB: =============== DONE WITH MIGRATION ================ 6934.25 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41935000 WRITING COORDINATES TO RESTART FILE AT STEP 41935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41935000 713.847 -3.02824 -196.315 -3.02824 727.073 803.835 -196.315 803.835 371.975 GPRESSURE: 41935000 802.374 -68.7984 -206.405 -26.4181 726.712 711.944 -203.265 383.691 360.208 PRESSAVG: 41935000 23.8042 104.402 -35.0657 104.402 -9.50674 24.4875 -35.0657 24.4875 -25.3483 GPRESSAVG: 41935000 22.0486 105.168 -36.6829 106.291 -9.71303 23.7062 -34.3976 23.0008 -25.7028 TIMING: 41935000 CPU: 6932.86, 0.0090677/step Wall: 6932.86, 0.0090677/step, 20.3142 hours remaining, 3689.804688 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: 41935000 1853.7394 10227.4303 6824.7633 81.4078 -68084.8301 -384.1093 0.0000 0.0000 21912.3768 -27569.2217 309.6549 -49481.5986 -27389.7622 309.7061 604.2986 629.7646 310331.2096 -3.6836 -4.4557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41935000 PRESSURE: 41935500 511.264 229.632 -245.723 229.632 479.011 -108.327 -245.723 -108.327 184.494 GPRESSURE: 41935500 528.787 122.274 -219.244 240.543 545.562 -212.913 -121.425 -1.3243 176.542 PRESSAVG: 41935500 6.62484 44.7656 37.4852 44.7656 -1.2668 20.8326 37.4852 20.8326 8.69695 GPRESSAVG: 41935500 8.22011 45.1457 39.6646 43.5673 -1.06467 21.393 35.8176 18.4236 10.0447 TIMING: 41935500 CPU: 6937.35, 0.00899663/step Wall: 6937.35, 0.00899663/step, 20.1537 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41935500 1888.8380 10396.2201 6858.2845 89.4272 -67918.1364 -654.5565 0.0000 0.0000 21678.6749 -27661.2482 306.3523 -49339.9231 -27500.5873 309.1687 391.5896 416.9638 311131.0332 4.6850 5.7334 PRESSURE: 41936000 -17.6102 60.8573 -87.7618 60.8573 45.3342 497.976 -87.7618 497.976 -126.816 GPRESSURE: 41936000 -120.451 109.521 -99.4343 29.4151 127.841 591.734 -212.911 337.236 -75.9385 PRESSAVG: 41936000 -25.9903 41.8189 66.2126 41.8189 40.4067 -4.62014 66.2126 -4.62014 -9.71469 GPRESSAVG: 41936000 -26.4739 40.5568 64.8584 41.3855 42.0294 -2.70557 65.6625 -5.09548 -6.58035 TIMING: 41936000 CPU: 6941.83, 0.00895324/step Wall: 6941.83, 0.00895324/step, 20.0553 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41936000 1886.0537 10309.1055 6829.1185 83.9167 -67620.7788 -804.6938 0.0000 0.0000 21808.2809 -27508.9972 308.1838 -49317.2781 -27336.7425 308.7016 -33.0307 -22.8494 310496.2757 1.5672 2.9917 PRESSURE: 41936500 -208.382 -106.308 148.303 -106.308 47.7889 423.403 148.303 423.403 224.059 GPRESSURE: 41936500 -24.7632 -63.7382 68.591 115.327 39.4833 278.91 218.051 344.153 139.332 PRESSAVG: 41936500 -0.271655 92.522 65.3697 92.522 79.9635 -64.6497 65.3697 -64.6497 -5.2908 GPRESSAVG: 41936500 1.28648 92.0752 64.2189 94.1032 78.9254 -64.9554 65.9311 -65.7399 -6.71937 TIMING: 41936500 CPU: 6946.32, 0.00897108/step Wall: 6946.32, 0.00897108/step, 20.094 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41936500 1867.9799 10315.1874 6849.1804 85.6501 -67619.6585 -741.8970 0.0000 0.0000 22044.4261 -27199.1316 311.5209 -49243.5577 -27022.6175 309.0432 21.1553 51.3506 310944.9565 24.8004 24.4975 LDB: ============= START OF LOAD BALANCING ============== 6948.27 LDB: ============== END OF LOAD BALANCING =============== 6948.27 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6948.27 LDB: ============= START OF LOAD BALANCING ============== 6948.63 LDB: Largest compute 2521 load 0.038027 is 12.6% of average load 0.301846 LDB: Average compute 0.011369 is 3.8% of average load 0.301846 LDB: TIME 6948.63 LOAD: AVG 0.301846 MAX 0.323767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6948.63 LOAD: AVG 0.301846 MAX 0.323767 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6948.63 LOAD: AVG 0.301846 MAX 0.319948 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6948.63 LDB: =============== DONE WITH MIGRATION ================ 6948.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41937000 103.584 52.1517 116.117 52.1517 -253.465 260.654 116.117 260.654 -481.012 GPRESSURE: 41937000 236.904 89.1103 222.382 158.509 -324.233 320.486 297.923 185.691 -426.817 PRESSAVG: 41937000 -3.30434 15.2283 -9.28609 15.2283 21.0481 -22.286 -9.28609 -22.286 38.0363 GPRESSAVG: 41937000 -3.29452 16.6194 -6.9736 14.518 21.154 -20.6022 -8.86498 -21.5324 38.7745 TIMING: 41937000 CPU: 6950.83, 0.00903077/step Wall: 6950.83, 0.00903077/step, 20.2264 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41937000 1888.6252 10242.8858 6884.7803 89.0970 -67618.3346 -718.8013 0.0000 0.0000 21986.5160 -27245.2315 310.7026 -49231.7475 -27065.0312 310.0072 -210.2976 -171.3818 310952.3979 18.5933 18.8780 PRESSURE: 41937500 -819.73 163.964 -227.074 163.964 -23.7625 -363.53 -227.074 -363.53 356.027 GPRESSURE: 41937500 -490.446 307.74 -172.357 -43.072 -158.42 -449.095 -194.424 -201.086 194.211 PRESSAVG: 41937500 6.10975 34.2039 53.9083 34.2039 33.5962 27.7401 53.9083 27.7401 -32.0017 GPRESSAVG: 41937500 7.11913 35.6568 54.4066 34.4188 34.1281 27.8179 54.3529 27.6604 -32.9293 TIMING: 41937500 CPU: 6955.35, 0.00903496/step Wall: 6955.35, 0.00903496/step, 20.2345 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41937500 1921.5964 10295.7799 6892.3546 78.6563 -67848.0521 -616.6238 0.0000 0.0000 21889.1629 -27387.1258 309.3268 -49276.2887 -27218.1275 310.0536 -162.4884 -151.5517 309991.0796 2.5681 2.7726 PRESSURE: 41938000 2.72246 345.62 199.503 345.62 53.5515 138.354 199.503 138.354 -329.152 GPRESSURE: 41938000 14.1472 282.617 297.179 358.973 40.6206 -21.4872 308.742 208.584 -325.918 PRESSAVG: 41938000 9.61658 45.9474 14.3017 45.9474 -19.5495 84.5031 14.3017 84.5031 15.8756 GPRESSAVG: 41938000 9.15476 44.211 15.1526 44.9402 -17.5515 85.2004 13.4131 84.279 16.7916 TIMING: 41938000 CPU: 6959.86, 0.00903064/step Wall: 6959.86, 0.00903064/step, 20.2236 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41938000 1898.7194 10341.9450 6840.5915 75.1109 -67476.8392 -734.2595 0.0000 0.0000 21954.1297 -27100.6021 310.2449 -49054.7318 -26927.8116 310.9571 -90.9595 -90.3832 310095.3240 1.9809 2.7983 LDB: ============= START OF LOAD BALANCING ============== 6962.72 LDB: ============== END OF LOAD BALANCING =============== 6962.72 LDB: =============== DONE WITH MIGRATION ================ 6962.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6963.08 LDB: Largest compute 98 load 0.038696 is 12.8% of average load 0.302698 LDB: Average compute 0.011353 is 3.8% of average load 0.302698 LDB: TIME 6963.09 LOAD: AVG 0.302698 MAX 0.331753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6963.09 LOAD: AVG 0.302698 MAX 0.331753 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6963.09 LOAD: AVG 0.302698 MAX 0.320818 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6963.1 LDB: =============== DONE WITH MIGRATION ================ 6963.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 41938500 -907.381 89.6706 371.219 89.6706 -860.944 -1.24616 371.219 -1.24616 -655.473 GPRESSURE: 41938500 -870.584 203.031 156.862 189.917 -821.313 121.167 286.394 143.659 -696.656 PRESSAVG: 41938500 20.8188 119.988 15.8415 119.988 -34.214 1.25944 15.8415 1.25944 44.2893 GPRESSAVG: 41938500 21.0984 119.336 15.6644 123.024 -33.9596 0.79043 16.1134 1.00084 41.4375 TIMING: 41938500 CPU: 6964.36, 0.00899793/step Wall: 6964.36, 0.00899792/step, 20.1491 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41938500 1892.5659 10305.5627 6816.6738 74.8426 -67449.8383 -918.9643 0.0000 0.0000 21859.8568 -27419.3009 308.9127 -49279.1577 -27238.4854 310.7150 -807.9325 -796.1844 311210.0747 10.2980 9.5254 PRESSURE: 41939000 -70.8141 299.639 -158.289 299.639 -5.04938 -194.73 -158.289 -194.73 -180.398 GPRESSURE: 41939000 43.9128 324.92 -156.189 131.711 -84.6649 -226.194 -120.657 -186.757 -98.8125 PRESSAVG: 41939000 -20.6913 63.0345 55.9927 63.0345 -7.80852 19.0329 55.9927 19.0329 19.6083 GPRESSAVG: 41939000 -20.2934 62.116 55.9927 63.7983 -9.50531 17.3962 55.7738 18.9179 18.9185 TIMING: 41939000 CPU: 6968.82, 0.00892107/step Wall: 6968.82, 0.00892107/step, 19.9758 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41939000 1841.4806 10259.9266 6836.5450 87.7385 -67728.1759 -717.2848 0.0000 0.0000 21839.3044 -27580.4657 308.6222 -49419.7701 -27403.3354 309.0537 -85.4206 -46.5215 310586.3225 -2.9639 -3.6268 PRESSURE: 41939500 -121.069 271.972 458.581 271.972 -136.615 1.36466 458.581 1.36466 -582.589 GPRESSURE: 41939500 -247.4 91.4742 465.84 349.467 -28.367 29.6867 442.926 72.9078 -478.072 PRESSAVG: 41939500 48.9355 56.1372 18.352 56.1372 -29.8822 -41.7684 18.352 -41.7684 -14.8586 GPRESSAVG: 41939500 46.2902 56.965 18.701 53.4825 -28.5719 -41.9328 17.2414 -42.9795 -13.9572 TIMING: 41939500 CPU: 6973.28, 0.00891686/step Wall: 6973.28, 0.00891686/step, 19.9651 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41939500 1863.1977 10288.8022 6862.1112 80.9929 -67680.5025 -751.2077 0.0000 0.0000 21827.8008 -27508.8053 308.4597 -49336.6061 -27337.0473 308.8499 -280.0910 -251.2797 310388.9191 1.3982 1.2537 LDB: ============= START OF LOAD BALANCING ============== 6977.03 LDB: ============== END OF LOAD BALANCING =============== 6977.03 LDB: =============== DONE WITH MIGRATION ================ 6977.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 6977.4 LDB: Largest compute 98 load 0.038309 is 12.7% of average load 0.301018 LDB: Average compute 0.011335 is 3.8% of average load 0.301018 LDB: TIME 6977.4 LOAD: AVG 0.301018 MAX 0.324262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6977.4 LOAD: AVG 0.301018 MAX 0.324262 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6977.4 LOAD: AVG 0.301018 MAX 0.318767 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6977.41 LDB: =============== DONE WITH MIGRATION ================ 6977.41 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41940000 WRITING COORDINATES TO RESTART FILE AT STEP 41940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41940000 227.129 -96.4746 362.106 -96.4746 -187.208 66.2355 362.106 66.2355 -219.197 GPRESSURE: 41940000 144.756 -99.8144 478.973 -127.92 -119.562 18.1969 146.971 164.069 -146.928 PRESSAVG: 41940000 11.2527 50.3407 7.54634 50.3407 -26.9491 19.6996 7.54634 19.6996 -9.00814 GPRESSAVG: 41940000 11.7976 50.527 7.12252 50.891 -27.5397 18.5691 6.63609 20.0414 -10.0349 TIMING: 41940000 CPU: 6977.77, 0.00898339/step Wall: 6977.77, 0.00898339/step, 20.1128 hours remaining, 3689.804688 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: 41940000 1853.8396 10324.4668 6830.8262 78.4431 -68077.0041 -593.6277 0.0000 0.0000 21792.7284 -27790.3277 307.9640 -49583.0561 -27614.1671 307.6372 -59.7588 -40.5780 311452.6298 -8.2348 -8.5923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41940000 WRITING VELOCITIES TO RESTART FILE AT STEP 41940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41940500 162.996 -230.711 -166.854 -230.711 319.042 99.8088 -166.854 99.8088 131.197 GPRESSURE: 41940500 110.04 -212.478 -188.475 -149.675 532.306 -55.0169 -115.249 19.3613 63.9868 PRESSAVG: 41940500 20.7775 1.41817 -6.65774 1.41817 -37.5233 70.4337 -6.65774 70.4337 16.2594 GPRESSAVG: 41940500 19.4833 3.62008 -6.71617 -0.00914135 -36.9555 70.5584 -5.39725 73.4747 15.0496 TIMING: 41940500 CPU: 6982.32, 0.00910142/step Wall: 6982.32, 0.00910142/step, 20.3758 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41940500 1865.8361 10443.3650 6806.8458 80.1205 -68227.1069 -455.3645 0.0000 0.0000 22044.6213 -27441.6826 311.5237 -49486.3040 -27260.1847 307.6881 204.4116 235.4442 309774.2506 -0.1621 -0.8075 PRESSURE: 41941000 330.086 246.449 52.8376 246.449 70.6521 95.929 52.8376 95.929 -540.705 GPRESSURE: 41941000 312.24 203.983 -56.6747 220.016 182.128 127.659 80.1343 119.202 -513.002 PRESSAVG: 41941000 19.389 45.339 43.9536 45.339 3.56639 25.4636 43.9536 25.4636 -18.7527 GPRESSAVG: 41941000 22.5707 44.0679 44.8605 45.5748 2.8007 25.9619 42.8194 25.4377 -16.7214 TIMING: 41941000 CPU: 6986.78, 0.0089166/step Wall: 6986.78, 0.0089166/step, 19.9608 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41941000 1829.5609 10239.2304 6903.1754 73.5210 -67913.6463 -722.0331 0.0000 0.0000 22090.9747 -27499.2168 312.1787 -49590.1915 -27320.9285 309.8942 -46.6556 -6.2115 310326.4124 1.4009 2.8833 LDB: ============= START OF LOAD BALANCING ============== 6991.4 LDB: ============== END OF LOAD BALANCING =============== 6991.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6991.4 LDB: ============= START OF LOAD BALANCING ============== 6991.76 LDB: Largest compute 116 load 0.037588 is 12.5% of average load 0.301685 LDB: Average compute 0.011379 is 3.8% of average load 0.301685 LDB: TIME 6991.76 LOAD: AVG 0.301685 MAX 0.325155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 6991.76 LOAD: AVG 0.301685 MAX 0.325155 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 6991.76 LOAD: AVG 0.301685 MAX 0.319336 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 6991.77 LDB: =============== DONE WITH MIGRATION ================ 6991.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 41941500 -712.402 271.579 -164.384 271.579 -462.745 -239.443 -164.384 -239.443 -221.564 GPRESSURE: 41941500 -600.857 214.295 -155.093 195.132 -487.801 -206.466 -125.127 -402.13 -341.188 PRESSAVG: 41941500 -14.1417 84.4576 -39.1461 84.4576 30.8802 86.0765 -39.1461 86.0765 7.37206 GPRESSAVG: 41941500 -13.711 86.8511 -39.5998 82.9323 30.8536 84.9661 -39.6219 85.4268 7.58744 TIMING: 41941500 CPU: 6991.26, 0.00895621/step Wall: 6991.26, 0.00895621/step, 20.0482 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41941500 1904.4305 10210.2427 6811.9336 78.7863 -67703.8711 -725.6951 0.0000 0.0000 21967.9518 -27456.2213 310.4402 -49424.1731 -27288.6797 309.9696 -465.5702 -476.6152 310421.5402 8.0369 8.2433 PRESSURE: 41942000 -496.427 -298.558 143.277 -298.558 -129.555 186.964 143.277 186.964 -651.641 GPRESSURE: 41942000 -690.477 -365.451 204.094 -284.776 -217.805 78.2935 -24.8001 140.958 -284.106 PRESSAVG: 41942000 -14.4171 45.2748 5.92542 45.2748 28.3963 29.0562 5.92542 29.0562 39.4573 GPRESSAVG: 41942000 -13.5118 43.8663 6.8994 45.7917 28.0905 28.5408 5.21513 30.0907 39.1972 TIMING: 41942000 CPU: 6995.75, 0.00897762/step Wall: 6995.75, 0.00897762/step, 20.0949 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41942000 1873.1204 10367.3791 6819.5426 77.1399 -68006.2515 -648.1887 0.0000 0.0000 21885.4386 -27631.8196 309.2742 -49517.2582 -27454.5692 309.6668 -425.8745 -397.4627 310406.0900 17.8122 17.9253 PRESSURE: 41942500 -277.919 -248.969 -141.335 -248.969 -297.82 -136.022 -141.335 -136.022 -183.622 GPRESSURE: 41942500 -411.602 -165.98 -196.423 -188.93 -156.156 -177.904 -125.728 -111.535 -37.3631 PRESSAVG: 41942500 13.3442 28.4019 7.38707 28.4019 14.7772 -4.23672 7.38707 -4.23672 8.93337 GPRESSAVG: 41942500 11.7293 30.9704 6.16503 26.7093 15.233 -4.04101 7.65325 -6.63741 8.20759 TIMING: 41942500 CPU: 7000.23, 0.0089693/step Wall: 7000.23, 0.00896931/step, 20.0751 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41942500 1892.5009 10389.2191 6836.9315 82.7037 -67993.3751 -610.8097 0.0000 0.0000 21914.0317 -27488.7978 309.6782 -49402.8295 -27319.3398 308.7608 -253.1202 -201.7070 311125.3314 12.3516 11.7233 LDB: ============= START OF LOAD BALANCING ============== 7005.75 LDB: ============== END OF LOAD BALANCING =============== 7005.75 LDB: =============== DONE WITH MIGRATION ================ 7005.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7006.11 LDB: Largest compute 2521 load 0.037553 is 12.4% of average load 0.302374 LDB: Average compute 0.011370 is 3.8% of average load 0.302374 LDB: TIME 7006.12 LOAD: AVG 0.302374 MAX 0.324764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7006.12 LOAD: AVG 0.302374 MAX 0.324764 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7006.12 LOAD: AVG 0.302374 MAX 0.320455 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7006.12 LDB: =============== DONE WITH MIGRATION ================ 7006.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 41943000 -224.686 -113.06 -179.464 -113.06 120.471 130.389 -179.464 130.389 464.346 GPRESSURE: 41943000 -110.336 -196.828 84.9354 51.4026 165.804 79.3202 -176.44 46.5819 360.148 PRESSAVG: 41943000 -4.91984 -2.03561 -76.4574 -2.03561 39.5447 81.5292 -76.4574 81.5292 4.63565 GPRESSAVG: 41943000 -3.83171 -5.1725 -76.4251 -2.54916 40.517 79.6932 -77.3492 81.7266 4.57178 TIMING: 41943000 CPU: 7004.72, 0.00896321/step Wall: 7004.72, 0.00896321/step, 20.0602 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41943000 1859.1934 10370.4963 6852.0216 87.7436 -67792.4721 -703.4369 0.0000 0.0000 21967.9952 -27358.4589 310.4408 -49326.4541 -27189.8597 310.1007 120.0436 138.5385 309933.3225 13.0868 13.7524 PRESSURE: 41943500 -767.532 -94.6901 -8.18148 -94.6901 -511.462 75.9743 -8.18148 75.9743 -219.927 GPRESSURE: 41943500 -604.421 -152.904 -81.5882 -175.658 -483.255 131.237 39.7934 32.6104 -255.912 PRESSAVG: 41943500 25.6847 -68.7175 -19.1492 -68.7175 -16.5112 74.1316 -19.1492 74.1316 28.9136 GPRESSAVG: 41943500 27.388 -67.1857 -17.5766 -69.3086 -16.5829 76.2032 -18.2552 75.8973 29.7338 TIMING: 41943500 CPU: 7009.24, 0.00904222/step Wall: 7009.24, 0.00904222/step, 20.2357 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41943500 1847.2142 10366.3060 6860.8604 95.8056 -67717.4027 -897.0094 0.0000 0.0000 21953.0622 -27491.1637 310.2298 -49444.2259 -27316.6938 309.7690 -499.6403 -447.8625 311072.3099 12.6957 13.5130 PRESSURE: 41944000 -525.828 277.138 -161.537 277.138 5.44628 7.62373 -161.537 7.62373 -146.639 GPRESSURE: 41944000 -653.981 341.797 -360.317 194.152 93.1904 82.3642 -102.701 63.956 -117.814 PRESSAVG: 41944000 -14.5089 5.37102 -58.2158 5.37102 -59.0916 1.49704 -58.2158 1.49704 -4.63469 GPRESSAVG: 41944000 -14.6639 5.95254 -59.5987 5.77488 -57.4105 1.76612 -58.6384 0.183473 -5.15295 TIMING: 41944000 CPU: 7013.74, 0.0090019/step Wall: 7013.74, 0.0090019/step, 20.1442 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41944000 1821.6389 10374.8098 6881.1824 83.7823 -67888.9539 -587.0350 0.0000 0.0000 21972.5027 -27342.0729 310.5045 -49314.5756 -27172.0917 309.4548 -222.3405 -226.2015 309975.7911 -26.0784 -25.7424 PRESSURE: 41944500 81.6921 41.6867 88.0443 41.6867 280.827 128.535 88.0443 128.535 326.535 GPRESSURE: 41944500 255.322 3.87988 53.5688 178.613 289.075 104.125 191.905 99.9931 168.568 PRESSAVG: 41944500 32.1076 -25.0844 -35.4647 -25.0844 -14.4306 45.9159 -35.4647 45.9159 -56.9637 GPRESSAVG: 41944500 32.7735 -25.2103 -36.6962 -25.8432 -14.0251 45.0966 -32.8393 43.9219 -57.8985 TIMING: 41944500 CPU: 7018.24, 0.00899433/step Wall: 7018.24, 0.00899433/step, 20.1261 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41944500 1903.4339 10450.5306 6889.2696 69.1388 -67797.5743 -670.2478 0.0000 0.0000 22031.6491 -27123.8001 311.3404 -49155.4492 -26951.5162 310.8242 229.6848 237.6552 309943.3041 -13.0956 -13.0500 LDB: ============= START OF LOAD BALANCING ============== 7020.19 LDB: ============== END OF LOAD BALANCING =============== 7020.19 LDB: =============== DONE WITH MIGRATION ================ 7020.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7020.55 LDB: Largest compute 2520 load 0.037560 is 12.4% of average load 0.302393 LDB: Average compute 0.011356 is 3.8% of average load 0.302393 LDB: TIME 7020.55 LOAD: AVG 0.302393 MAX 0.323491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7020.56 LOAD: AVG 0.302393 MAX 0.323491 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7020.56 LOAD: AVG 0.302393 MAX 0.320487 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7020.56 LDB: =============== DONE WITH MIGRATION ================ 7020.56 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41945000 WRITING COORDINATES TO RESTART FILE AT STEP 41945000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41945000 -502.372 52.3703 191.409 52.3703 74.1463 -382.564 191.409 -382.564 98.6387 GPRESSURE: 41945000 -428.57 155.402 207.55 -131.227 110.322 -239.129 141.481 -113.753 89.4683 PRESSAVG: 41945000 -28.6411 2.68786 -76.1517 2.68786 57.236 62.1023 -76.1517 62.1023 -7.28159 GPRESSAVG: 41945000 -28.6123 2.85885 -76.3312 1.77636 55.9669 63.4634 -76.0941 62.0805 -5.97656 TIMING: 41945000 CPU: 7022.77, 0.00906449/step Wall: 7022.77, 0.00906449/step, 20.2818 hours remaining, 3689.804688 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: 41945000 1879.3915 10413.9341 6905.8852 86.7943 -67667.3644 -713.7922 0.0000 0.0000 21972.3074 -27122.8439 310.5018 -49095.1513 -26959.7918 310.9065 -109.8625 -76.2599 310145.2066 7.1044 7.1260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41945000 WRITING VELOCITIES TO RESTART FILE AT STEP 41945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41945500 -411.689 117.687 -97.8175 117.687 -56.3513 141.251 -97.8175 141.251 -81.0174 GPRESSURE: 41945500 -427.586 -24.1115 -105.682 80.9257 10.7285 305.427 -129.163 39.6298 -76.6739 PRESSAVG: 41945500 -20.6987 27.0251 -15.6314 27.0251 53.0451 72.9675 -15.6314 72.9675 35.1073 GPRESSAVG: 41945500 -20.0273 27.0617 -15.7005 26.5152 53.202 71.9526 -15.3866 76.7124 34.0299 TIMING: 41945500 CPU: 7027.25, 0.00896839/step Wall: 7027.25, 0.00896839/step, 20.0655 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41945500 1935.2737 10343.5620 6874.8749 92.9371 -67777.4694 -656.1816 0.0000 0.0000 22042.0245 -27144.9789 311.4870 -49187.0034 -26980.2840 310.6286 -183.0194 -164.5104 310277.2893 22.4846 22.4015 PRESSURE: 41946000 -924.101 59.1993 161.092 59.1993 -90.9889 -196.127 161.092 -196.127 55.6697 GPRESSURE: 41946000 -867.126 121.377 166.14 68.8647 -100.792 -293.858 -148.757 -30.8102 48.5523 PRESSAVG: 41946000 -71.505 63.4596 2.00256 63.4596 151.914 -0.568888 2.00256 -0.568888 18.4691 GPRESSAVG: 41946000 -70.4245 63.143 1.37349 64.8251 151.296 -0.766909 2.13441 -1.36579 18.9494 TIMING: 41946000 CPU: 7031.74, 0.00897873/step Wall: 7031.74, 0.00897873/step, 20.0874 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41946000 1897.9400 10298.9238 6906.1382 75.7580 -67860.1614 -687.0448 0.0000 0.0000 22082.8218 -27285.6244 312.0635 -49368.4462 -27111.1535 311.3418 -319.8069 -306.4550 309870.4767 32.9595 33.2735 LDB: ============= START OF LOAD BALANCING ============== 7034.58 LDB: ============== END OF LOAD BALANCING =============== 7034.58 LDB: =============== DONE WITH MIGRATION ================ 7034.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7034.94 LDB: Largest compute 104 load 0.038191 is 12.6% of average load 0.302597 LDB: Average compute 0.011368 is 3.8% of average load 0.302597 LDB: TIME 7034.94 LOAD: AVG 0.302597 MAX 0.326794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7034.94 LOAD: AVG 0.302597 MAX 0.326794 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7034.94 LOAD: AVG 0.302597 MAX 0.319715 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7034.94 LDB: =============== DONE WITH MIGRATION ================ 7034.95 Info: useSync: 1 useProxySync: 0 PRESSURE: 41946500 -156.823 -133.965 141.588 -133.965 -487.01 -148.866 141.588 -148.866 312.154 GPRESSURE: 41946500 -123.347 -9.35804 -20.917 -44.8663 -537.009 11.2857 144.316 -33.9353 380.478 PRESSAVG: 41946500 -49.9647 1.30851 10.1062 1.30851 36.7934 19.0353 10.1062 19.0353 -0.670144 GPRESSAVG: 41946500 -50.7844 2.4487 10.1496 0.411299 37.9527 17.6376 10.2881 19.5106 -0.120382 TIMING: 41946500 CPU: 7036.22, 0.00895764/step Wall: 7036.22, 0.00895764/step, 20.039 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41946500 1868.1116 10377.0665 6913.9273 70.7527 -67580.7796 -688.2476 0.0000 0.0000 21786.8919 -27252.2772 307.8816 -49039.1691 -27075.5847 311.0593 -110.5595 -93.2927 311739.0885 -4.6138 -4.3174 PRESSURE: 41947000 -281.895 256.009 93.9346 256.009 2.16328 -2.58214 93.9346 -2.58214 625.452 GPRESSURE: 41947000 -162.941 307.841 40.6057 268.832 -35.1499 70.0013 181.928 -3.49884 602.81 PRESSAVG: 41947000 -56.5771 71.7627 -23.9339 71.7627 81.5284 70.6731 -23.9339 70.6731 0.927175 GPRESSAVG: 41947000 -56.2168 73.7617 -23.0168 70.5658 82.5933 73.8104 -24.5684 70.4079 0.929878 TIMING: 41947000 CPU: 7040.7, 0.00896245/step Wall: 7040.7, 0.00896245/step, 20.0485 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41947000 1894.8916 10266.9914 6837.6965 84.6697 -67663.3175 -564.3669 0.0000 0.0000 22074.9483 -27068.4869 311.9522 -49143.4352 -26902.7256 310.8564 115.2402 134.9067 311772.0143 8.6262 9.1021 PRESSURE: 41947500 -269.293 23.154 -4.65626 23.154 -109.996 -56.288 -4.65626 -56.288 92.4567 GPRESSURE: 41947500 -220.543 33.5207 -231.932 -79.973 -70.0842 -83.3068 183.871 -92.4919 78.5224 PRESSAVG: 41947500 -56.2662 33.8283 7.26708 33.8283 36.6315 17.4109 7.26708 17.4109 13.3971 GPRESSAVG: 41947500 -54.275 34.1938 5.93577 32.9042 36.2309 16.8012 6.81222 18.7501 12.7027 TIMING: 41947500 CPU: 7045.19, 0.00897786/step Wall: 7045.19, 0.00897786/step, 20.0817 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41947500 1788.2374 10272.5103 6883.6738 79.5239 -67713.4895 -482.3841 0.0000 0.0000 21867.3380 -27304.5901 309.0184 -49171.9281 -27136.2340 310.8310 -95.6106 -70.7017 310596.2249 -2.0792 -1.7805 LDB: ============= START OF LOAD BALANCING ============== 7048.93 LDB: ============== END OF LOAD BALANCING =============== 7048.93 LDB: =============== DONE WITH MIGRATION ================ 7048.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7049.3 LDB: Largest compute 2597 load 0.036687 is 12.2% of average load 0.301771 LDB: Average compute 0.011338 is 3.8% of average load 0.301771 LDB: TIME 7049.3 LOAD: AVG 0.301771 MAX 0.332196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7049.3 LOAD: AVG 0.301771 MAX 0.332196 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7049.3 LOAD: AVG 0.301771 MAX 0.318923 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7049.31 LDB: =============== DONE WITH MIGRATION ================ 7049.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 41948000 -459.215 -18.9464 182.08 -18.9464 -128.249 183.657 182.08 183.657 -599.686 GPRESSURE: 41948000 -575.449 -63.0192 137.844 65.5442 73.8491 150.695 -65.19 358.635 -634.201 PRESSAVG: 41948000 -20.6245 -53.5916 32.0853 -53.5916 2.03515 -32.5974 32.0853 -32.5974 21.4271 GPRESSAVG: 41948000 -22.0332 -55.6078 32.1694 -51.4977 1.65173 -31.9952 33.5989 -32.2399 21.0089 TIMING: 41948000 CPU: 7049.69, 0.00900339/step Wall: 7049.69, 0.00900339/step, 20.1376 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41948000 1888.2764 10239.8897 6914.3677 91.6951 -67420.4421 -749.6503 0.0000 0.0000 21687.7463 -27348.1173 306.4805 -49035.8636 -27177.6756 310.1638 -395.7166 -378.6001 311495.2056 0.9459 0.2092 PRESSURE: 41948500 -635.537 125.129 -11.723 125.129 506.175 462.777 -11.723 462.777 957.649 GPRESSURE: 41948500 -418.35 150.088 -4.89918 97.4849 407.044 286.111 27.7048 398.428 922.534 PRESSAVG: 41948500 2.41795 13.5511 19.6984 13.5511 38.1998 8.22165 19.6984 8.22165 -3.05624 GPRESSAVG: 41948500 5.1255 13.0749 20.1716 14.8721 36.6275 7.74098 18.1817 7.00536 -4.19335 TIMING: 41948500 CPU: 7054.16, 0.00893057/step Wall: 7054.16, 0.00893057/step, 19.9735 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41948500 1849.1545 10338.0659 6835.6537 87.6899 -67633.2398 -700.7937 0.0000 0.0000 21885.0690 -27338.4004 309.2690 -49223.4694 -27167.6292 309.0858 276.0959 303.7428 312573.5716 12.5205 12.5199 PRESSURE: 41949000 -378.848 199.745 -82.2204 199.745 -478.686 386.387 -82.2204 386.387 0.528895 GPRESSURE: 41949000 -364.466 206.053 0.981534 207.272 -421.879 242.079 -86.9293 439.039 -38.7372 PRESSAVG: 41949000 -49.3271 0.407662 -16.7056 0.407662 83.911 4.81065 -16.7056 4.81065 7.59432 GPRESSAVG: 41949000 -48.3234 0.8728 -17.5893 1.07046 85.5072 3.26579 -18.2783 6.88679 7.03429 TIMING: 41949000 CPU: 7058.64, 0.00896228/step Wall: 7058.64, 0.00896228/step, 20.0432 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41949000 1843.9490 10409.6149 6908.1613 81.3915 -67737.9810 -688.9214 0.0000 0.0000 21978.5801 -27205.2057 310.5904 -49183.7858 -27030.5396 309.6243 -285.6683 -275.0273 310901.0952 14.0594 14.7394 LDB: ============= START OF LOAD BALANCING ============== 7063.27 LDB: ============== END OF LOAD BALANCING =============== 7063.27 LDB: =============== DONE WITH MIGRATION ================ 7063.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7063.63 LDB: Largest compute 130 load 0.037147 is 12.3% of average load 0.302284 LDB: Average compute 0.011375 is 3.8% of average load 0.302284 LDB: TIME 7063.63 LOAD: AVG 0.302284 MAX 0.327515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7063.63 LOAD: AVG 0.302284 MAX 0.327515 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7063.63 LOAD: AVG 0.302284 MAX 0.319932 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7063.64 LDB: =============== DONE WITH MIGRATION ================ 7063.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41949500 -225.491 78.5758 -189.374 78.5758 -19.4158 130.463 -189.374 130.463 -120.839 GPRESSURE: 41949500 -119.868 184.226 -226.81 150.826 17.1319 46.6975 -85.4529 372.952 -225.309 PRESSAVG: 41949500 -32.2116 -8.43428 -58.1559 -8.43428 53.1496 25.4757 -58.1559 25.4757 -26.3562 GPRESSAVG: 41949500 -31.4967 -7.44188 -58.367 -7.12798 51.9023 25.7226 -58.513 26.7193 -25.9741 TIMING: 41949500 CPU: 7063.12, 0.008957/step Wall: 7063.12, 0.008957/step, 20.0301 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41949500 1859.7340 10346.9539 6841.2772 71.8018 -68008.5328 -458.1664 0.0000 0.0000 21941.1845 -27405.7480 310.0620 -49346.9324 -27235.6321 309.9496 -121.9152 -109.3483 310680.2377 -1.8061 -1.8561 WRITING COORDINATES TO DCD FILE AT STEP 41950000 WRITING COORDINATES TO RESTART FILE AT STEP 41950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41950000 374.43 -124.345 -76.6927 -124.345 -154.989 112.792 -76.6927 112.792 757.086 GPRESSURE: 41950000 260.09 -92.2158 -144.527 -196.108 -97.1549 130.973 -134.219 168.186 744.29 PRESSAVG: 41950000 10.8046 76.5449 -57.7655 76.5449 14.7359 -30.5128 -57.7655 -30.5128 19.0294 GPRESSAVG: 41950000 12.0274 77.566 -58.0643 75.5691 14.2718 -30.8532 -58.1194 -31.9401 21.2335 TIMING: 41950000 CPU: 7067.61, 0.00898943/step Wall: 7067.61, 0.00898943/step, 20.1014 hours remaining, 3689.804688 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: 41950000 1887.9891 10311.4624 6833.1667 79.7532 -67781.2469 -568.8444 0.0000 0.0000 21923.6940 -27314.0260 309.8148 -49237.7200 -27136.4358 309.7395 325.5090 302.4084 310142.5531 14.8566 15.8442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41950000 PRESSURE: 41950500 -456.114 -311.972 240.105 -311.972 -284.573 -246.335 240.105 -246.335 -89.7057 GPRESSURE: 41950500 -437.592 -513.933 327.699 -233.677 -228.875 -250.667 117.011 -180.881 -95.6212 PRESSAVG: 41950500 -3.07658 49.1961 -27.701 49.1961 -32.8548 36.0081 -27.701 36.0081 -1.37432 GPRESSAVG: 41950500 -3.00418 50.2783 -27.7268 49.1466 -31.3322 36.5304 -29.8026 35.2752 -3.58977 TIMING: 41950500 CPU: 7072.08, 0.00893121/step Wall: 7072.08, 0.00893121/step, 19.9699 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41950500 1912.2455 10337.7094 6822.1247 81.3902 -67663.4433 -627.0980 0.0000 0.0000 22098.0228 -27039.0486 312.2783 -49137.0715 -26870.5211 310.9119 -276.7977 -254.0294 311456.5630 -12.4352 -12.6421 LDB: ============= START OF LOAD BALANCING ============== 7077.57 LDB: ============== END OF LOAD BALANCING =============== 7077.57 LDB: =============== DONE WITH MIGRATION ================ 7077.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7077.93 LDB: Largest compute 2605 load 0.040980 is 13.6% of average load 0.301012 LDB: Average compute 0.011294 is 3.8% of average load 0.301012 LDB: TIME 7077.93 LOAD: AVG 0.301012 MAX 0.32092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7077.93 LOAD: AVG 0.301012 MAX 0.32092 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7077.93 LOAD: AVG 0.301012 MAX 0.318115 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7077.94 LDB: =============== DONE WITH MIGRATION ================ 7077.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 41951000 110.948 506.856 18.3796 506.856 164.025 -59.0108 18.3796 -59.0108 167.948 GPRESSURE: 41951000 173.151 467.046 193.593 415.117 152.546 -218.997 93.9887 187.397 179.579 PRESSAVG: 41951000 -47.0936 62.8218 -7.94721 62.8218 42.6337 42.1176 -7.94721 42.1176 -5.51766 GPRESSAVG: 41951000 -46.4969 62.4287 -7.71962 62.1412 41.686 42.3694 -8.95346 43.1261 -4.25991 TIMING: 41951000 CPU: 7076.53, 0.00890186/step Wall: 7076.53, 0.00890186/step, 19.9031 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41951000 1883.9173 10621.3647 6810.4456 87.1063 -67850.7961 -462.2231 0.0000 0.0000 21929.4622 -26980.7232 309.8963 -48910.1853 -26816.1461 312.3814 147.6403 168.4250 311518.0547 -3.3258 -3.0236 PRESSURE: 41951500 -379.538 509.521 -170.429 509.521 -739.024 -53.868 -170.429 -53.868 -229.652 GPRESSURE: 41951500 -299.81 422.927 -194.421 371.832 -703.392 -124.603 -193.935 102.92 -271.237 PRESSAVG: 41951500 88.0528 51.7006 68.732 51.7006 -63.1627 31.3412 68.732 31.3412 -55.1319 GPRESSAVG: 41951500 89.9952 51.0467 68.1985 54.6417 -63.2579 31.4664 68.1064 33.1026 -55.8881 TIMING: 41951500 CPU: 7081, 0.00895118/step Wall: 7081, 0.00895118/step, 20.0121 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41951500 1913.2996 10420.5051 6856.0261 78.5840 -67663.8333 -646.8630 0.0000 0.0000 22047.3038 -26994.9778 311.5616 -49042.2816 -26827.8772 311.8644 -449.4044 -424.8133 312354.6321 -10.0806 -9.7169 PRESSURE: 41952000 281.093 140.664 -86.1741 140.664 211.708 -543.921 -86.1741 -543.921 123.944 GPRESSURE: 41952000 358.431 335.61 -53.5436 252.322 49.4552 -363.894 66.764 -594.919 246.028 PRESSAVG: 41952000 101.607 31.9669 -52.4767 31.9669 -28.0888 -13.2346 -52.4767 -13.2346 -21.1186 GPRESSAVG: 41952000 101.678 30.0371 -53.3615 32.8654 -27.5128 -10.9301 -50.7759 -13.3334 -18.6779 TIMING: 41952000 CPU: 7085.48, 0.0089593/step Wall: 7085.48, 0.0089593/step, 20.029 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41952000 1883.3154 10353.7160 6889.8275 83.3426 -67659.5342 -612.8687 0.0000 0.0000 22025.4390 -27036.7623 311.2526 -49062.2013 -26869.0652 311.3692 205.5817 217.9713 311538.0118 17.4666 18.4959 PRESSURE: 41952500 -244.941 -21.1942 277.702 -21.1942 -202.821 -264.47 277.702 -264.47 397.78 GPRESSURE: 41952500 -339.764 208.922 121.351 155.342 -96.1232 -178.974 300.881 -136.807 424.567 PRESSAVG: 41952500 9.35216 38.1535 -74.2372 38.1535 -16.2014 -32.1139 -74.2372 -32.1139 4.84954 GPRESSAVG: 41952500 9.07767 36.7734 -75.1708 38.542 -15.1076 -32.2833 -74.7234 -33.8814 5.24221 TIMING: 41952500 CPU: 7089.97, 0.00897466/step Wall: 7089.97, 0.00897466/step, 20.0621 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41952500 1850.5084 10273.8363 6879.4808 78.3019 -67581.8493 -679.3286 0.0000 0.0000 22136.6641 -27042.3865 312.8244 -49179.0506 -26870.4689 311.4371 -16.6607 -3.7734 310084.2293 -0.6666 -0.2626 LDB: ============= START OF LOAD BALANCING ============== 7091.92 LDB: ============== END OF LOAD BALANCING =============== 7091.92 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7091.92 LDB: ============= START OF LOAD BALANCING ============== 7092.28 LDB: Largest compute 2605 load 0.040900 is 13.5% of average load 0.303234 LDB: Average compute 0.011339 is 3.7% of average load 0.303234 LDB: TIME 7092.29 LOAD: AVG 0.303234 MAX 0.325883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7092.29 LOAD: AVG 0.303234 MAX 0.325883 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7092.29 LOAD: AVG 0.303234 MAX 0.320748 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7092.29 LDB: =============== DONE WITH MIGRATION ================ 7092.29 Info: useSync: 1 useProxySync: 0 PRESSURE: 41953000 67.1761 -283.95 86.4112 -283.95 -199.309 342.02 86.4112 342.02 -267.319 GPRESSURE: 41953000 4.07482 -315.428 55.773 -192.639 -178.304 508.716 94.0052 117.144 -212.826 PRESSAVG: 41953000 -75.6704 27.2253 -39.4155 27.2253 29.3074 21.7247 -39.4155 21.7247 20.1657 GPRESSAVG: 41953000 -74.7838 27.3636 -38.1091 25.7427 28.5954 23.3567 -40.2733 18.6162 19.3521 TIMING: 41953000 CPU: 7094.5, 0.0090628/step Wall: 7094.5, 0.0090628/step, 20.2579 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41953000 1855.2329 10254.2876 6850.4660 89.8549 -67624.6594 -682.7065 0.0000 0.0000 22012.3272 -27245.1973 311.0673 -49257.5245 -27081.0149 311.0021 -133.1506 -129.0186 310802.4307 -8.7324 -8.9455 PRESSURE: 41953500 -667.257 -231.26 -184.942 -231.26 232.548 -394.824 -184.942 -394.824 378.514 GPRESSURE: 41953500 -445.715 -412.573 28.0608 -362.986 110.718 -348.958 -220.376 -195.871 422.022 PRESSAVG: 41953500 -42.3159 27.4455 -29.7267 27.4455 2.1815 -16.1498 -29.7267 -16.1498 24.402 GPRESSAVG: 41953500 -39.0875 25.7262 -29.3457 28.0398 2.81477 -19.4533 -29.3867 -13.4803 22.8895 TIMING: 41953500 CPU: 7099.04, 0.00907922/step Wall: 7099.04, 0.00907922/step, 20.2933 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41953500 1858.0754 10274.8922 6854.8128 74.1062 -67907.8697 -536.5541 0.0000 0.0000 21991.3869 -27391.1504 310.7714 -49382.5373 -27209.8663 308.9120 -18.7316 29.0083 310460.6699 -5.2441 -4.4611 PRESSURE: 41954000 -522.014 -6.23893 200.88 -6.23893 -903.926 -310.761 200.88 -310.761 117.947 GPRESSURE: 41954000 -313.062 181.862 4.17466 -105.837 -847.174 -205.511 229.182 -413.603 -19.0601 PRESSAVG: 41954000 22.1308 66.1951 -66.5647 66.1951 -16.2357 -14.6732 -66.5647 -14.6732 -14.4962 GPRESSAVG: 41954000 22.4414 67.1102 -65.7961 65.807 -15.7951 -14.8111 -68.7663 -15.7265 -13.8531 TIMING: 41954000 CPU: 7103.63, 0.00918307/step Wall: 7103.63, 0.00918307/step, 20.5242 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41954000 1866.6223 10385.9812 6880.2638 86.1010 -67460.4464 -792.6869 0.0000 0.0000 21843.7518 -27190.4132 308.6851 -49034.1650 -27023.4107 309.9149 -435.9980 -393.0987 311289.7799 -2.8671 -2.4023 LDB: ============= START OF LOAD BALANCING ============== 7106.49 LDB: ============== END OF LOAD BALANCING =============== 7106.49 LDB: =============== DONE WITH MIGRATION ================ 7106.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7106.85 LDB: Largest compute 136 load 0.038625 is 12.8% of average load 0.300861 LDB: Average compute 0.011356 is 3.8% of average load 0.300861 LDB: TIME 7106.86 LOAD: AVG 0.300861 MAX 0.327747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7106.86 LOAD: AVG 0.300861 MAX 0.327747 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7106.86 LOAD: AVG 0.300861 MAX 0.31857 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7106.86 LDB: =============== DONE WITH MIGRATION ================ 7106.86 Info: useSync: 1 useProxySync: 0 PRESSURE: 41954500 -551.641 150.309 -173.871 150.309 221.541 -92.3961 -173.871 -92.3961 49.9175 GPRESSURE: 41954500 -512.576 33.6085 -122.777 30.4059 409.262 22.1361 -243.348 -185.823 -52.3962 PRESSAVG: 41954500 63.5429 -57.1011 8.01276 -57.1011 -49.542 -89.6014 8.01276 -89.6014 -18.7605 GPRESSAVG: 41954500 63.7444 -58.6338 8.38297 -57.8011 -49.2258 -89.9082 7.01057 -89.951 -18.6686 TIMING: 41954500 CPU: 7108.16, 0.00904974/step Wall: 7108.16, 0.00904974/step, 20.2249 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41954500 1915.1344 10285.1655 6905.8594 86.6992 -67514.7925 -594.2137 0.0000 0.0000 22075.6858 -26840.4620 311.9627 -48916.1478 -26670.5144 310.4012 -93.3942 -51.9035 311864.2368 -1.5865 -1.3833 WRITING COORDINATES TO DCD FILE AT STEP 41955000 WRITING COORDINATES TO RESTART FILE AT STEP 41955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41955000 -12.2917 -75.9093 -233.443 -75.9093 352.487 -91.6997 -233.443 -91.6997 -148.303 GPRESSURE: 41955000 131.552 -122.691 -45.2137 128.382 360.632 -8.26053 -162.638 18.3662 -181.126 PRESSAVG: 41955000 13.612 -27.7133 2.90728 -27.7133 2.85984 -45.1883 2.90728 -45.1883 9.36729 GPRESSAVG: 41955000 15.0041 -26.1364 1.56166 -30.2863 1.76409 -46.2694 4.23249 -44.4875 8.27111 TIMING: 41955000 CPU: 7112.65, 0.008983/step Wall: 7112.65, 0.008983/step, 20.0745 hours remaining, 3689.804688 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: 41955000 1837.8386 10334.9765 6848.5794 93.1796 -67486.6485 -667.2912 0.0000 0.0000 22207.4838 -26831.8818 313.8252 -49039.3656 -26651.3891 311.7541 63.9643 103.6861 311526.2422 8.6131 8.3464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41955000 PRESSURE: 41955500 592.077 -423.015 243.941 -423.015 98.492 -357.341 243.941 -357.341 941.518 GPRESSURE: 41955500 772.369 -288.64 -0.882698 -346.779 -24.3203 -313.662 315.695 -227.03 937.065 PRESSAVG: 41955500 27.4211 7.87554 0.219146 7.87554 -72.5998 22.638 0.219146 22.638 -0.57867 GPRESSAVG: 41955500 28.5245 7.33956 1.81471 9.60832 -73.5785 23.6737 -0.879227 22.7416 -1.8454 TIMING: 41955500 CPU: 7117.12, 0.00893991/step Wall: 7117.12, 0.00893991/step, 19.977 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41955500 1862.0471 10316.1475 6875.6022 87.3450 -67833.0263 -547.1016 0.0000 0.0000 21955.2995 -27283.6865 310.2614 -49238.9860 -27116.8367 311.8516 544.0289 561.7046 310094.0388 -15.2525 -15.6331 LDB: ============= START OF LOAD BALANCING ============== 7120.85 LDB: ============== END OF LOAD BALANCING =============== 7120.85 LDB: =============== DONE WITH MIGRATION ================ 7120.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7121.2 LDB: Largest compute 2505 load 0.037970 is 12.6% of average load 0.301153 LDB: Average compute 0.011319 is 3.8% of average load 0.301153 LDB: TIME 7121.21 LOAD: AVG 0.301153 MAX 0.321868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7121.21 LOAD: AVG 0.301153 MAX 0.321868 PROXIES: TOTAL 1107 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7121.21 LOAD: AVG 0.301153 MAX 0.318736 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7121.21 LDB: =============== DONE WITH MIGRATION ================ 7121.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 41956000 -62.8455 -30.5489 -315.662 -30.5489 -96.7552 -222.833 -315.662 -222.833 -211.711 GPRESSURE: 41956000 -62.9718 142.627 -377.652 145.505 -187.956 -61.1057 -199.803 -130.111 -136.143 PRESSAVG: 41956000 -9.55374 -0.704236 40.3364 -0.704236 -14.635 64.6667 40.3364 64.6667 -16.8169 GPRESSAVG: 41956000 -9.73272 -1.46051 41.3805 -0.741669 -16.6124 65.223 40.4683 63.8667 -15.2896 TIMING: 41956000 CPU: 7121.6, 0.00895823/step Wall: 7121.6, 0.00895823/step, 20.0167 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41956000 1844.6343 10321.6839 6867.0881 80.7548 -67525.9502 -700.6883 0.0000 0.0000 21840.6094 -27271.8680 308.6407 -49112.4774 -27092.8404 309.7618 -123.7706 -129.0237 312568.2857 -13.6686 -13.8782 PRESSURE: 41956500 103.989 -99.9632 -195.708 -99.9632 -73.8831 -66.8978 -195.708 -66.8978 283.385 GPRESSURE: 41956500 213.154 20.3905 -113.861 -10.85 -94.3359 -122.831 -202.636 -64.314 273.904 PRESSAVG: 41956500 64.8983 15.0032 32.6857 15.0032 -32.464 -31.9027 32.6857 -31.9027 17.1117 GPRESSAVG: 41956500 66.2454 17.3558 32.6658 13.8832 -32.5816 -35.3006 33.0083 -29.9903 18.8055 TIMING: 41956500 CPU: 7126.1, 0.00899798/step Wall: 7126.1, 0.00899798/step, 20.1042 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41956500 1841.4616 10374.5855 6867.1446 89.7015 -67756.0422 -598.7876 0.0000 0.0000 21890.8954 -27291.0413 309.3513 -49181.9367 -27117.8710 309.4479 104.4970 130.9074 310894.1837 16.5153 17.4898 PRESSURE: 41957000 583.577 13.6013 173.193 13.6013 556.055 12.8269 173.193 12.8269 30.6202 GPRESSURE: 41957000 683.45 36.6537 30.2802 100.849 598.605 168.687 217.874 -117.656 -28.8111 PRESSAVG: 41957000 -20.9039 17.3245 0.04535 17.3245 -27.9464 5.88725 0.0453501 5.88725 34.1695 GPRESSAVG: 41957000 -17.8966 15.7346 0.160075 20.027 -27.5417 8.55124 0.686652 6.76346 33.7008 TIMING: 41957000 CPU: 7130.58, 0.00896603/step Wall: 7130.58, 0.00896603/step, 20.0316 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41957000 1954.3464 10324.7843 6836.3155 86.8108 -67942.0081 -426.7256 0.0000 0.0000 22023.3103 -27143.1663 311.2225 -49166.4767 -26978.6772 310.5690 390.0838 417.7479 311784.3218 -4.8936 -3.9125 LDB: ============= START OF LOAD BALANCING ============== 7135.21 LDB: ============== END OF LOAD BALANCING =============== 7135.21 LDB: =============== DONE WITH MIGRATION ================ 7135.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7135.57 LDB: Largest compute 2505 load 0.037727 is 12.4% of average load 0.303071 LDB: Average compute 0.011325 is 3.7% of average load 0.303071 LDB: TIME 7135.58 LOAD: AVG 0.303071 MAX 0.328624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7135.58 LOAD: AVG 0.303071 MAX 0.328624 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7135.58 LOAD: AVG 0.303071 MAX 0.320228 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7135.58 LDB: =============== DONE WITH MIGRATION ================ 7135.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 41957500 -79.5829 39.3051 173.758 39.3051 -708.143 -36.3271 173.758 -36.3271 80.0081 GPRESSURE: 41957500 -30.7785 19.5936 403.125 10.867 -583.242 16.3225 108.616 68.8202 -26.658 PRESSAVG: 41957500 5.73862 24.0916 21.8561 24.0916 34.174 10.4269 21.8561 10.4269 -22.6193 GPRESSAVG: 41957500 5.82624 26.4274 21.7463 21.0351 34.0532 11.2645 20.1508 8.76625 -22.4482 TIMING: 41957500 CPU: 7135.08, 0.00899077/step Wall: 7135.08, 0.00899077/step, 20.0856 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41957500 1929.9856 10482.6814 6859.2653 85.8668 -67774.1264 -485.0109 0.0000 0.0000 22091.4376 -26809.9007 312.1853 -48901.3383 -26637.9620 311.6546 -235.9059 -213.5594 312158.3988 5.7644 5.8104 PRESSURE: 41958000 191.33 -51.4456 78.934 -51.4456 354.317 143.469 78.934 143.469 -188.586 GPRESSURE: 41958000 318.223 16.1603 33.5333 -99.8995 314.466 141.665 273.736 54.6347 -210.569 PRESSAVG: 41958000 -108.994 -16.7182 114.872 -16.7182 52.9043 -28.2969 114.872 -28.2969 -17.5567 GPRESSAVG: 41958000 -109.989 -18.6035 115.279 -18.7543 52.1504 -28.413 113.446 -28.4436 -16.7444 TIMING: 41958000 CPU: 7139.59, 0.00903548/step Wall: 7139.59, 0.00903548/step, 20.1843 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41958000 1847.5325 10354.0659 6876.6889 100.9263 -67617.1958 -565.4269 0.0000 0.0000 22009.7475 -26993.6615 311.0309 -49003.4090 -26821.4519 311.8248 119.0201 140.7066 312274.1253 -24.5489 -24.8611 PRESSURE: 41958500 208.688 -133.866 -3.13846 -133.866 278.514 107.06 -3.13846 107.06 832.815 GPRESSURE: 41958500 314.867 -119.166 0.268815 -89.5245 314.138 1.56903 -11.4981 113.7 801.072 PRESSAVG: 41958500 -90.9091 9.79152 -5.57774 9.79152 40.5272 -23.2098 -5.57774 -23.2098 30.5543 GPRESSAVG: 41958500 -92.4224 8.78368 -6.21679 7.33678 41.0042 -22.4013 -3.22087 -25.3739 28.6742 TIMING: 41958500 CPU: 7144.07, 0.00894804/step Wall: 7144.07, 0.00894804/step, 19.9877 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41958500 1856.4114 10479.0470 6828.3205 80.4270 -67688.3456 -560.7447 0.0000 0.0000 21875.7598 -27129.1246 309.1374 -49004.8844 -26957.5882 310.7984 440.0055 476.6926 311562.7745 -6.6092 -7.5813 LDB: ============= START OF LOAD BALANCING ============== 7149.61 LDB: ============== END OF LOAD BALANCING =============== 7149.61 LDB: =============== DONE WITH MIGRATION ================ 7149.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7149.97 LDB: Largest compute 280 load 0.038029 is 12.6% of average load 0.301066 LDB: Average compute 0.011335 is 3.8% of average load 0.301066 LDB: TIME 7149.98 LOAD: AVG 0.301066 MAX 0.322664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7149.98 LOAD: AVG 0.301066 MAX 0.322664 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7149.98 LOAD: AVG 0.301066 MAX 0.317646 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7149.98 LDB: =============== DONE WITH MIGRATION ================ 7149.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41959000 562.862 106.028 -7.94599 106.028 49.1017 -155.658 -7.94599 -155.658 669.788 GPRESSURE: 41959000 527.121 213.716 -17.8798 -69.5995 269.187 -73.0809 -162.597 -118.655 558.027 PRESSAVG: 41959000 -24.9295 37.5721 -36.5339 37.5721 -47.2687 -35.0802 -36.5339 -35.0802 7.67151 GPRESSAVG: 41959000 -25.5394 39.1971 -35.486 38.1878 -45.7723 -32.6549 -36.3312 -35.2913 6.50546 TIMING: 41959000 CPU: 7148.58, 0.00901855/step Wall: 7148.58, 0.00901855/step, 20.1439 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41959000 1866.3691 10275.8013 6830.4286 72.3176 -67669.0828 -643.2480 0.0000 0.0000 21909.0638 -27358.3504 309.6080 -49267.4142 -27182.2977 309.2222 427.2507 451.4450 309835.4265 -21.5089 -21.6021 PRESSURE: 41959500 -19.724 594.287 272.409 594.287 -191.345 351.751 272.409 351.751 872.219 GPRESSURE: 41959500 -179.009 400.478 246.496 303.275 14.1014 391.285 111.64 20.3957 922.789 PRESSAVG: 41959500 -51.8452 -31.9439 -0.438568 -31.9439 39.3757 -27.7645 -0.438568 -27.7645 -18.0908 GPRESSAVG: 41959500 -51.1548 -32.0414 -0.688187 -31.8552 40.4533 -27.6737 1.91806 -27.4142 -19.3913 TIMING: 41959500 CPU: 7153.05, 0.00894297/step Wall: 7153.05, 0.00894297/step, 19.9739 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41959500 1915.5200 10368.8450 6862.9716 90.8099 -67952.1165 -416.1175 0.0000 0.0000 21727.3004 -27402.7871 307.0395 -49130.0875 -27234.3406 308.9479 220.3834 252.6273 310329.2021 -10.1868 -10.0309 PRESSURE: 41960000 314.989 -180.72 -220.869 -180.72 -222.136 463.748 -220.869 463.748 724.635 GPRESSURE: 41960000 280.883 -227.507 -266.691 -312.236 -175.766 445.092 -150.642 327.362 709.793 PRESSAVG: 41960000 -31.2123 68.1825 -28.8438 68.1825 -37.6672 15.3721 -28.8438 15.3721 8.98281 GPRESSAVG: 41960000 -32.431 67.2263 -28.6883 68.6595 -37.0311 15.1472 -28.1215 13.4138 9.35231 TIMING: 41960000 CPU: 7157.51, 0.00892998/step Wall: 7157.51, 0.00892999/step, 19.9436 hours remaining, 3689.804688 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: 41960000 1820.4064 10317.9251 6875.3852 84.0017 -67556.6221 -623.4436 0.0000 0.0000 21904.8555 -27177.4918 309.5486 -49082.3474 -27004.3156 308.4728 272.4960 271.6369 311007.0344 -19.9655 -20.0366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41960000 WRITING COORDINATES TO DCD FILE AT STEP 41960000 WRITING COORDINATES TO RESTART FILE AT STEP 41960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41960500 -356.718 48.7676 -190.391 48.7676 -290.594 91.5293 -190.391 91.5293 -165.417 GPRESSURE: 41960500 -273.256 79.8363 -239.177 212.294 -305.973 -53.8012 -100.057 14.367 -231.473 PRESSAVG: 41960500 10.3674 -31.2727 29.9507 -31.2727 -12.4363 55.7099 29.9507 55.7099 -43.6039 GPRESSAVG: 41960500 8.65719 -30.3164 30.1298 -29.9706 -11.6725 56.5768 29.2903 55.6169 -42.6033 TIMING: 41960500 CPU: 7162.01, 0.00900124/step Wall: 7162.01, 0.00900124/step, 20.1015 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41960500 1896.5966 10324.4681 6816.5039 85.7763 -67564.2130 -687.2708 0.0000 0.0000 21772.0200 -27356.1189 307.6714 -49128.1390 -27185.7140 309.2115 -270.9097 -270.2338 311931.2811 -15.2243 -15.2062 LDB: ============= START OF LOAD BALANCING ============== 7163.96 LDB: ============== END OF LOAD BALANCING =============== 7163.96 LDB: =============== DONE WITH MIGRATION ================ 7163.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7164.33 LDB: Largest compute 98 load 0.037358 is 12.3% of average load 0.302828 LDB: Average compute 0.011338 is 3.7% of average load 0.302828 LDB: TIME 7164.33 LOAD: AVG 0.302828 MAX 0.331789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7164.33 LOAD: AVG 0.302828 MAX 0.331789 PROXIES: TOTAL 1106 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7164.33 LOAD: AVG 0.302828 MAX 0.320311 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7164.34 LDB: =============== DONE WITH MIGRATION ================ 7164.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 41961000 -377.241 -167.148 -247.365 -167.148 0.0678293 -186.426 -247.365 -186.426 -99.1485 GPRESSURE: 41961000 -254.968 -150.521 -281.367 -128.402 -13.8539 -90.8695 -300.983 -206.58 -123.481 PRESSAVG: 41961000 -13.3374 -24.9081 -58.6906 -24.9081 4.22892 25.0518 -58.6906 25.0518 -17.3597 GPRESSAVG: 41961000 -10.2384 -26.3759 -59.3368 -24.0523 3.78194 25.4755 -57.7749 24.9828 -16.0766 TIMING: 41961000 CPU: 7166.49, 0.00895674/step Wall: 7166.49, 0.00895674/step, 20.0009 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41961000 1890.1314 10271.5415 6848.2039 79.1489 -67788.9083 -591.3860 0.0000 0.0000 21999.5693 -27291.6993 310.8870 -49291.2687 -27124.1099 309.7811 -158.7738 -130.7677 311389.6791 -8.8227 -7.5110 PRESSURE: 41961500 -716.697 49.3846 -44.708 49.3846 164.31 119.784 -44.708 119.784 -864.809 GPRESSURE: 41961500 -695.615 -93.4039 -0.630035 285.894 298.975 241.402 -198.944 168.73 -915.408 PRESSAVG: 41961500 11.9312 25.6644 -46.6741 25.6644 1.28649 30.7615 -46.6741 30.7615 -0.485807 GPRESSAVG: 41961500 11.4824 26.1441 -45.6639 23.5337 4.58767 29.6486 -46.7976 32.8495 0.615298 TIMING: 41961500 CPU: 7170.96, 0.00894418/step Wall: 7170.96, 0.00894418/step, 19.9716 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41961500 1902.4848 10363.6971 6852.7469 81.2744 -67601.5283 -650.5691 0.0000 0.0000 22121.3102 -26930.5840 312.6074 -49051.8942 -26755.5921 310.8108 -472.3988 -437.3493 311325.9231 4.2440 5.5618 PRESSURE: 41962000 -217.229 -177.496 38.9578 -177.496 -253.495 66.2801 38.9578 66.2801 -246.264 GPRESSURE: 41962000 -211.562 -285.765 173.301 -160.162 2.32061 89.7564 -29.455 165.123 -410.761 PRESSAVG: 41962000 46.3999 70.7027 -43.0276 70.7027 -66.5952 -31.0738 -43.0276 -31.0738 7.89092 GPRESSAVG: 41962000 46.4541 69.9408 -41.2027 72.382 -66.3188 -31.0335 -41.6671 -28.6825 7.19323 TIMING: 41962000 CPU: 7175.43, 0.00892723/step Wall: 7175.43, 0.00892723/step, 19.9325 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41962000 1866.2190 10445.6182 6828.5401 88.7274 -67614.3985 -715.9876 0.0000 0.0000 21977.4732 -27123.8083 310.5748 -49101.2814 -26939.7959 311.3668 -238.9957 -206.6675 311507.6749 -4.1015 -4.2238 LDB: ============= START OF LOAD BALANCING ============== 7178.26 LDB: ============== END OF LOAD BALANCING =============== 7178.26 LDB: =============== DONE WITH MIGRATION ================ 7178.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7178.63 LDB: Largest compute 2597 load 0.038677 is 12.8% of average load 0.301760 LDB: Average compute 0.011293 is 3.7% of average load 0.301760 LDB: TIME 7178.63 LOAD: AVG 0.30176 MAX 0.323009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7178.63 LOAD: AVG 0.30176 MAX 0.323009 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7178.63 LOAD: AVG 0.30176 MAX 0.319801 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7178.63 LDB: =============== DONE WITH MIGRATION ================ 7178.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 41962500 -230.24 112.57 113.591 112.57 362.38 -244.065 113.591 -244.065 -191.664 GPRESSURE: 41962500 -127.967 319.307 135.07 -54.2749 358.244 -149.319 168.333 -384.552 -237.463 PRESSAVG: 41962500 -52.6328 35.4549 13.4097 35.4549 59.3389 -56.1775 13.4097 -56.1775 18.7911 GPRESSAVG: 41962500 -52.9884 35.2931 10.6422 36.481 59.0536 -53.4122 13.0923 -57.0258 17.1854 TIMING: 41962500 CPU: 7179.92, 0.00897696/step Wall: 7179.92, 0.00897696/step, 20.0423 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41962500 1928.0395 10319.2483 6792.5696 92.5225 -68266.7030 -352.7909 0.0000 0.0000 22032.2304 -27454.8836 311.3486 -49487.1141 -27275.8520 310.1610 -19.8415 -2.3952 310194.0056 8.4990 7.7502 PRESSURE: 41963000 195.767 51.0148 -317.961 51.0148 -322.276 351.163 -317.961 351.163 109.407 GPRESSURE: 41963000 181.742 6.1161 -208.987 -7.71224 -335.674 406.016 -385.076 333.658 213.681 PRESSAVG: 41963000 -4.33447 30.2413 -35.1081 30.2413 -1.72208 10.7307 -35.1081 10.7307 -20.5089 GPRESSAVG: 41963000 -5.66861 32.059 -35.6283 29.9888 -2.09998 9.67544 -34.8589 11.8591 -19.0947 TIMING: 41963000 CPU: 7184.41, 0.00899429/step Wall: 7184.41, 0.00899429/step, 20.0798 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41963000 1867.7131 10249.7066 6788.8996 85.3663 -67785.7640 -577.0927 0.0000 0.0000 21799.9075 -27571.2635 308.0655 -49371.1710 -27401.8310 308.5163 -5.7005 19.9161 311083.7204 -8.8552 -8.9544 PRESSURE: 41963500 218.166 -68.924 -123.914 -68.924 -97.1954 -101.797 -123.914 -101.797 342.172 GPRESSURE: 41963500 215.189 -343.394 -229.878 -138.618 -21.7866 -222.454 -241.103 -61.4125 289.345 PRESSAVG: 41963500 -15.6695 13.9985 18.806 13.9985 27.3572 7.79106 18.806 7.79106 -5.66864 GPRESSAVG: 41963500 -14.8565 13.0406 18.2123 12.3781 26.6359 8.21439 17.9243 6.5405 -6.3613 TIMING: 41963500 CPU: 7188.88, 0.00892778/step Wall: 7188.88, 0.00892778/step, 19.93 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41963500 1799.0677 10477.0290 6818.9982 86.1845 -67699.5268 -690.7827 0.0000 0.0000 21805.3507 -27403.6795 308.1424 -49209.0301 -27237.3387 308.4460 154.3809 160.9157 311626.3637 2.0064 1.8060 LDB: ============= START OF LOAD BALANCING ============== 7192.61 LDB: ============== END OF LOAD BALANCING =============== 7192.61 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7192.61 LDB: ============= START OF LOAD BALANCING ============== 7192.96 LDB: Largest compute 98 load 0.037174 is 12.3% of average load 0.301069 LDB: Average compute 0.011306 is 3.8% of average load 0.301069 LDB: TIME 7192.97 LOAD: AVG 0.301069 MAX 0.327423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.8 MB LDB: TIME 7192.97 LOAD: AVG 0.301069 MAX 0.327423 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: TIME 7192.97 LOAD: AVG 0.301069 MAX 0.318182 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.8 MB LDB: ============== END OF LOAD BALANCING =============== 7192.97 LDB: =============== DONE WITH MIGRATION ================ 7192.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 41964000 -244.339 160.024 -254.469 160.024 238.953 120.476 -254.469 120.476 -476.36 GPRESSURE: 41964000 -170.538 356.738 -232.072 192.078 170.324 22.7573 -54.0922 -92.0447 -445.651 PRESSAVG: 41964000 14.096 28.4472 -34.454 28.4472 -0.358397 9.80949 -34.454 9.80949 9.29892 GPRESSAVG: 41964000 14.1718 32.8737 -34.6159 27.0792 -1.02257 10.8857 -34.3646 11.1743 9.78962 TIMING: 41964000 CPU: 7193.39, 0.00901576/step Wall: 7193.39, 0.00901576/step, 20.1252 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41964000 1881.6053 10361.8314 6793.8181 92.1794 -67582.6995 -666.8439 0.0000 0.0000 21729.2994 -27390.8099 307.0677 -49120.1093 -27221.6610 309.1824 -160.5819 -148.6214 312490.2810 7.6789 7.6463 PRESSURE: 41964500 68.3127 100.269 -166.662 100.269 398.77 303.236 -166.662 303.236 -291.16 GPRESSURE: 41964500 -51.8257 26.2996 -317.292 117.164 450.516 188.498 -297.89 328.057 -131.073 PRESSAVG: 41964500 -17.5542 19.2995 -72.7185 19.2995 14.1779 -23.6765 -72.7185 -23.6765 0.0781913 GPRESSAVG: 41964500 -17.7414 13.7865 -72.4161 20.1833 15.0629 -25.2281 -73.4339 -21.4248 0.910036 TIMING: 41964500 CPU: 7197.86, 0.00895788/step Wall: 7197.86, 0.00895788/step, 19.9947 hours remaining, 3689.804688 MB of memory in use. ENERGY: 41964500 1898.9742 10328.4080 6789.0300 83.7810 -67619.2292 -640.4801 0.0000 0.0000 21919.9300 -27239.5861 309.7616 -49159.5161 -27058.8961 309.5125 58.6410 89.2059 310917.8291 -1.0994 -0.5895 WRITING COORDINATES TO DCD FILE AT STEP 41965000 WRITING COORDINATES TO RESTART FILE AT STEP 41965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41965000 -204.932 -463.508 -130 -463.508 174.689 111.22 -130 111.22 -7.7336 GPRESSURE: 41965000 -171.465 -203.134 -208.186 -657.012 193.132 136.19 -46.2858 145.627 -36.5768 PRESSAVG: 41965000 -19.095 48.0183 -36.5216 48.0183 25.2913 3.49049 -36.5216 3.49049 15.6316 GPRESSAVG: 41965000 -18.8525 50.7366 -36.9089 50.6366 25.7513 1.87516 -36.5092 2.81067 16.9631 TIMING: 41965000 CPU: 7202.41, 0.00910089/step Wall: 7202.41, 0.00910088/step, 20.3127 hours remaining, 3689.937500 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: 41965000 1871.3004 10417.0828 6830.5536 82.4167 -67641.3623 -710.8357 0.0000 0.0000 21696.2429 -27454.6016 306.6006 -49150.8445 -27286.0961 309.9768 -12.6589 -4.9701 311602.8135 7.2760 7.9539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41965000 LDB: ============= START OF LOAD BALANCING ============== 7207.03 LDB: ============== END OF LOAD BALANCING =============== 7207.03 LDB: =============== DONE WITH MIGRATION ================ 7207.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7207.39 LDB: Largest compute 104 load 0.038249 is 12.7% of average load 0.301692 LDB: Average compute 0.011364 is 3.8% of average load 0.301692 LDB: TIME 7207.39 LOAD: AVG 0.301692 MAX 0.322144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7207.39 LOAD: AVG 0.301692 MAX 0.322144 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7207.39 LOAD: AVG 0.301692 MAX 0.31807 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7207.4 LDB: =============== DONE WITH MIGRATION ================ 7207.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 41965500 -479.365 159.242 -350.123 159.242 42.945 210.644 -350.123 210.644 393.629 GPRESSURE: 41965500 -407.165 17.5945 -477.807 53.7673 -69.5404 240.694 -170.836 128.856 420.111 PRESSAVG: 41965500 -61.866 4.60677 -28.7098 4.60677 97.8277 37.6816 -28.7098 37.6816 -17.4662 GPRESSAVG: 41965500 -62.1563 4.80818 -27.0969 4.63741 96.9857 39.3658 -30.0132 36.7702 -17.3678 TIMING: 41965500 CPU: 7206.89, 0.00894233/step Wall: 7206.89, 0.00894234/step, 19.9576 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41965500 1857.2094 10278.1877 6780.5642 76.4683 -67788.5074 -619.1257 0.0000 0.0000 21905.2625 -27509.9410 309.5543 -49415.2035 -27332.1766 309.1440 -14.2636 -18.8646 310201.9745 6.1652 5.8205 PRESSURE: 41966000 -292.278 -98.6254 -377.331 -98.6254 -472.955 -133.739 -377.331 -133.739 329.139 GPRESSURE: 41966000 -223.354 -104.701 -193.287 -90.1459 -447.643 -266.889 -316.381 -126.464 299.036 PRESSAVG: 41966000 -26.9685 -13.9017 -53.3463 -13.9017 77.4187 -41.7206 -53.3463 -41.7206 -7.38755 GPRESSAVG: 41966000 -27.0687 -11.8124 -54.7975 -14.8851 76.9315 -42.2931 -52.6564 -41.5236 -6.18386 TIMING: 41966000 CPU: 7211.39, 0.00900679/step Wall: 7211.39, 0.00900679/step, 20.1002 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41966000 1850.9893 10264.2878 6795.9725 76.8265 -67660.5189 -584.4613 0.0000 0.0000 21895.5162 -27361.3881 309.4166 -49256.9042 -27194.6730 309.1203 -145.3646 -123.9869 310421.1178 14.3542 14.5596 PRESSURE: 41966500 23.9454 -272.812 0.428708 -272.812 260.355 6.69331 0.428708 6.69331 292.482 GPRESSURE: 41966500 28.2227 -258.521 -62.5913 -367.456 376.54 130.334 -62.5561 -101.754 262.59 PRESSAVG: 41966500 11.103 0.662016 -34.1451 0.662016 36.4433 -15.3022 -34.1451 -15.3022 32.2212 GPRESSAVG: 41966500 10.8911 -0.27627 -35.2631 -0.251111 35.9742 -14.8097 -34.4069 -16.3314 32.5686 TIMING: 41966500 CPU: 7215.87, 0.0089561/step Wall: 7215.87, 0.0089561/step, 19.9858 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41966500 1776.6759 10333.1109 6858.0180 78.0219 -67540.5812 -662.4864 0.0000 0.0000 21856.8333 -27300.4075 308.8699 -49157.2408 -27131.8276 309.9338 192.2607 222.4509 309991.9691 26.5892 26.4780 LDB: ============= START OF LOAD BALANCING ============== 7221.39 LDB: ============== END OF LOAD BALANCING =============== 7221.39 LDB: =============== DONE WITH MIGRATION ================ 7221.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7221.76 LDB: Largest compute 694 load 0.037833 is 12.6% of average load 0.300528 LDB: Average compute 0.011322 is 3.8% of average load 0.300528 LDB: TIME 7221.76 LOAD: AVG 0.300528 MAX 0.32607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7221.76 LOAD: AVG 0.300528 MAX 0.32607 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7221.76 LOAD: AVG 0.300528 MAX 0.318274 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7221.77 LDB: =============== DONE WITH MIGRATION ================ 7221.77 Info: useSync: 1 useProxySync: 0 PRESSURE: 41967000 -387.391 -448.002 141.965 -448.002 11.5567 55.3482 141.965 55.3482 363.181 GPRESSURE: 41967000 -235.236 -224.458 182.454 -377.824 -69.6093 92.5795 17.2811 65.55 368.086 PRESSAVG: 41967000 -84.5154 48.5682 -54.7854 48.5682 48.8211 -53.9014 -54.7854 -53.9014 -28.4244 GPRESSAVG: 41967000 -83.7794 51.2387 -54.8341 47.8474 50.5103 -53.9814 -52.8236 -54.3917 -28.3199 TIMING: 41967000 CPU: 7220.36, 0.00898392/step Wall: 7220.36, 0.00898392/step, 20.0466 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41967000 1856.7306 10132.6463 6853.5552 79.1027 -67537.2379 -675.0121 0.0000 0.0000 21771.0484 -27519.1668 307.6577 -49290.2152 -27350.8637 308.7649 -4.2179 21.0802 310665.0536 -21.3729 -20.5297 PRESSURE: 41967500 -336.684 412.04 -107.521 412.04 433.227 -161.742 -107.521 -161.742 228.311 GPRESSURE: 41967500 -245.715 199.361 -70.785 323.663 340.466 -9.07666 -228.472 -161.384 265.236 PRESSAVG: 41967500 -1.73698 63.2196 3.64675 63.2196 -29.8862 4.00059 3.64675 4.00059 -24.0104 GPRESSAVG: 41967500 -2.2359 62.0067 2.17548 61.7004 -28.8389 4.82473 4.19392 4.84424 -23.4937 TIMING: 41967500 CPU: 7224.83, 0.0089492/step Wall: 7224.83, 0.0089492/step, 19.9679 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41967500 1890.2103 10309.2209 6860.3909 73.9758 -67723.3654 -771.9666 0.0000 0.0000 21718.0601 -27643.4738 306.9089 -49361.5340 -27477.2906 308.6523 108.2845 119.9957 309565.1738 -18.5445 -18.1895 PRESSURE: 41968000 -134.564 221.629 -45.2082 221.629 -522.731 32.3551 -45.2082 32.3551 352.455 GPRESSURE: 41968000 -260.869 -0.916364 38.5293 67.7924 -368.007 -31.1151 10.1362 154.809 370.103 PRESSAVG: 41968000 -45.2431 93.0857 -50.529 93.0857 29.7068 -43.8162 -50.529 -43.8162 -25.6619 GPRESSAVG: 41968000 -46.5615 93.7977 -48.7023 95.0664 29.1122 -46.2207 -50.5324 -42.317 -23.5363 TIMING: 41968000 CPU: 7229.37, 0.0090629/step Wall: 7229.37, 0.0090629/step, 20.2203 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41968000 1878.6110 10223.6128 6878.3028 72.3396 -67803.2510 -774.1876 0.0000 0.0000 21804.9579 -27719.6145 308.1369 -49524.5724 -27547.2941 307.9644 -101.6135 -86.2579 309854.8042 -13.7327 -13.6619 PRESSURE: 41968500 83.8115 79.1263 -572.255 79.1263 -6.79079 -245.812 -572.255 -245.812 125.773 GPRESSURE: 41968500 112.976 -83.8419 -531.524 -60.0564 -61.4469 -213.185 -382.825 -143.471 122.849 PRESSAVG: 41968500 -36.8974 38.6056 -7.28833 38.6056 40.3791 -31.3279 -7.28833 -31.3279 1.52919 GPRESSAVG: 41968500 -35.8279 36.9798 -8.89485 38.589 41.3161 -28.9451 -5.54081 -31.5634 -0.159376 TIMING: 41968500 CPU: 7233.89, 0.00904895/step Wall: 7233.89, 0.00904895/step, 20.188 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41968500 1852.3038 10253.6036 6835.1112 87.7016 -67793.5658 -528.2253 0.0000 0.0000 22007.7461 -27285.3247 311.0026 -49293.0709 -27114.8756 309.5035 67.5979 58.1261 311301.2847 1.6703 1.7763 LDB: ============= START OF LOAD BALANCING ============== 7235.84 LDB: ============== END OF LOAD BALANCING =============== 7235.84 LDB: =============== DONE WITH MIGRATION ================ 7235.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7236.2 LDB: Largest compute 2505 load 0.039078 is 13.0% of average load 0.301404 LDB: Average compute 0.011323 is 3.8% of average load 0.301404 LDB: TIME 7236.2 LOAD: AVG 0.301404 MAX 0.324674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7236.2 LOAD: AVG 0.301404 MAX 0.324674 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7236.2 LOAD: AVG 0.301404 MAX 0.319389 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7236.21 LDB: =============== DONE WITH MIGRATION ================ 7236.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 41969000 760.957 55.5215 -301.031 55.5215 395.567 -117.564 -301.031 -117.564 537.512 GPRESSURE: 41969000 728.634 180.754 -195.779 -177.94 305.448 12.8701 -380.036 -194.477 627.975 PRESSAVG: 41969000 24.169 23.115 -49.6541 23.115 26.9671 -31.5577 -49.6541 -31.5577 -12.0893 GPRESSAVG: 41969000 23.611 23.3055 -46.581 21.0626 26.1709 -31.7036 -47.1137 -31.7992 -11.9006 TIMING: 41969000 CPU: 7238.4, 0.00902101/step Wall: 7238.4, 0.00902101/step, 20.1244 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41969000 1805.0430 10425.1456 6808.7271 96.4408 -67523.1383 -687.7059 0.0000 0.0000 21786.5174 -27288.9702 307.8763 -49075.4876 -27115.6932 310.3550 564.6785 554.0189 310452.5081 13.0156 12.6271 PRESSURE: 41969500 212.287 7.99611 29.3459 7.99611 -202.749 -31.5737 29.3459 -31.5737 91.0299 GPRESSURE: 41969500 146.372 94.9234 79.6296 23.1531 -200.355 -162.272 -37.469 59.3332 175.023 PRESSAVG: 41969500 -9.3842 5.78709 -2.09222 5.78709 41.6829 -32.233 -2.09222 -32.233 19.144 GPRESSAVG: 41969500 -9.74507 6.74492 -0.83947 4.55785 41.2456 -31.5036 -3.09861 -29.8308 19.5073 TIMING: 41969500 CPU: 7242.94, 0.00906905/step Wall: 7242.94, 0.00906905/step, 20.2303 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41969500 1868.7797 10478.0608 6801.1144 78.2676 -67704.0413 -530.2201 0.0000 0.0000 22198.7381 -26809.3007 313.7016 -49008.0388 -26646.7704 311.9775 33.5225 40.3466 311072.7248 17.1476 17.0026 WRITING COORDINATES TO DCD FILE AT STEP 41970000 WRITING COORDINATES TO RESTART FILE AT STEP 41970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 41970000 195.324 -30.0509 -27.5327 -30.0509 151.535 -176.536 -27.5327 -176.536 -17.9011 GPRESSURE: 41970000 81.2986 105.195 75.3215 -164.018 254.773 -48.806 -81.589 -23.381 57.4442 PRESSAVG: 41970000 -39.2629 68.1708 -42.306 68.1708 64.383 -5.85431 -42.306 -5.85431 11.9901 GPRESSAVG: 41970000 -42.0219 67.181 -42.9666 68.2742 64.4691 -9.09349 -43.1567 -5.64353 13.0879 TIMING: 41970000 CPU: 7247.46, 0.00904293/step Wall: 7247.46, 0.00904293/step, 20.1708 hours remaining, 3689.937500 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: 41970000 1849.7789 10359.3972 6720.2762 91.5250 -67587.6390 -600.8962 0.0000 0.0000 22018.4017 -27149.1563 311.1532 -49167.5580 -26978.9609 311.0174 109.6527 131.1720 311281.0488 12.3701 11.8450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41970000 WRITING VELOCITIES TO RESTART FILE AT STEP 41970000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7250.31 LDB: ============== END OF LOAD BALANCING =============== 7250.31 LDB: =============== DONE WITH MIGRATION ================ 7250.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7250.68 LDB: Largest compute 2746 load 0.037466 is 12.5% of average load 0.300924 LDB: Average compute 0.011289 is 3.8% of average load 0.300924 LDB: TIME 7250.68 LOAD: AVG 0.300924 MAX 0.332711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7250.68 LOAD: AVG 0.300924 MAX 0.332711 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7250.68 LOAD: AVG 0.300924 MAX 0.318787 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7250.69 LDB: =============== DONE WITH MIGRATION ================ 7250.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 41970500 -72.165 437.966 30.7311 437.966 -256.868 87.6358 30.7311 87.6358 -216.26 GPRESSURE: 41970500 -166.711 558.505 -21.6667 436.511 -222.492 111.474 103.857 66.2462 -115.946 PRESSAVG: 41970500 -60.4215 5.36054 -76.4985 5.36054 16.5812 -12.0245 -76.4985 -12.0245 26.734 GPRESSAVG: 41970500 -60.5144 4.40173 -77.7178 8.18287 16.9476 -10.8713 -77.6202 -13.9653 27.1855 TIMING: 41970500 CPU: 7251.98, 0.00903912/step Wall: 7251.98, 0.00903912/step, 20.161 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41970500 1875.7499 10326.3500 6788.5367 85.8627 -67837.3015 -587.9795 0.0000 0.0000 22050.7887 -27297.9930 311.6108 -49348.7817 -27118.2858 310.2930 -181.7640 -168.3828 312254.6804 -5.7021 -5.4604 PRESSURE: 41971000 -950.759 323.139 -198.905 323.139 -379.019 38.5447 -198.905 38.5447 -669.29 GPRESSURE: 41971000 -835.785 195.698 -196.961 143.761 -431.615 141.818 -176.42 -111.364 -704.191 PRESSAVG: 41971000 -55.8147 38.8764 15.5594 38.8764 73.7459 -40.2347 15.5594 -40.2347 18.3842 GPRESSAVG: 41971000 -56.2954 39.5827 15.5242 37.84 74.9236 -40.8695 16.9626 -40.6701 19.09 TIMING: 41971000 CPU: 7256.5, 0.00904827/step Wall: 7256.5, 0.00904827/step, 20.1802 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41971000 1865.0825 10310.9748 6793.4784 89.9897 -67821.7104 -790.7498 0.0000 0.0000 21850.2435 -27702.6912 308.7768 -49552.9347 -27529.0648 309.4061 -666.3559 -657.1969 310801.5582 12.1051 12.5728 PRESSURE: 41971500 51.4355 -303.368 21.2687 -303.368 -134.49 177.984 21.2687 177.984 136.075 GPRESSURE: 41971500 59.2507 -373.366 -42.2006 -325.129 52.8866 134.439 98.3451 191.326 44.601 PRESSAVG: 41971500 -100.107 -25.8554 -33.3752 -25.8554 47.4244 -73.0124 -33.3752 -73.0124 14.2909 GPRESSAVG: 41971500 -101.64 -25.4937 -32.6004 -26.6584 47.8203 -74.2506 -34.1983 -72.4815 13.9605 TIMING: 41971500 CPU: 7261.01, 0.00902324/step Wall: 7261.01, 0.00902324/step, 20.1231 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41971500 1805.0423 10357.9198 6784.9437 87.7326 -67847.6594 -615.3173 0.0000 0.0000 21879.9766 -27547.3617 309.1970 -49427.3382 -27378.7633 308.6476 17.6734 52.2461 310145.1509 -12.7973 -13.2863 LDB: ============= START OF LOAD BALANCING ============== 7264.77 LDB: ============== END OF LOAD BALANCING =============== 7264.77 LDB: =============== DONE WITH MIGRATION ================ 7264.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7265.13 LDB: Largest compute 280 load 0.039735 is 13.2% of average load 0.302079 LDB: Average compute 0.011417 is 3.8% of average load 0.302079 LDB: TIME 7265.13 LOAD: AVG 0.302079 MAX 0.32485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7265.14 LOAD: AVG 0.302079 MAX 0.32485 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7265.14 LOAD: AVG 0.302079 MAX 0.319768 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7265.14 LDB: =============== DONE WITH MIGRATION ================ 7265.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 41972000 -112.24 109.458 -326.766 109.458 -277.494 -30.9352 -326.766 -30.9352 -62.2626 GPRESSURE: 41972000 61.8863 93.4602 -454.381 246.583 -163.541 -65.7825 -469.453 -50.7531 -207.633 PRESSAVG: 41972000 -27.9544 -36.8596 -44.3817 -36.8596 26.4322 -29.6293 -44.3817 -29.6293 -0.0370014 GPRESSAVG: 41972000 -27.6562 -34.931 -42.662 -35.9118 28.4715 -27.4369 -43.9 -31.3806 -0.774086 TIMING: 41972000 CPU: 7265.54, 0.00906618/step Wall: 7265.54, 0.00906618/step, 20.2176 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41972000 1932.0747 10350.3964 6791.2951 73.8046 -67790.4934 -571.8397 0.0000 0.0000 21982.8187 -27231.9436 310.6503 -49214.7623 -27063.7979 310.0285 -150.6658 -103.0960 310673.6979 -0.5197 0.0137 PRESSURE: 41972500 -76.5277 -98.0683 -110.774 -98.0683 306.692 6.72616 -110.774 6.72616 -37.871 GPRESSURE: 41972500 17.6829 106.664 -104.158 -41.3937 397.04 -69.3592 -186.412 -140.049 -123.848 PRESSAVG: 41972500 -11.156 52.4213 18.6871 52.4213 6.75194 18.9939 18.6871 18.9939 6.86521 GPRESSAVG: 41972500 -13.4152 51.9586 17.6579 53.5059 7.21817 17.5087 20.44 19.357 7.43224 TIMING: 41972500 CPU: 7270.03, 0.00897247/step Wall: 7270.03, 0.00897247/step, 20.0074 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41972500 1906.2082 10381.5358 6764.6174 93.5131 -67556.6307 -730.9477 0.0000 0.0000 21810.5197 -27331.1844 308.2155 -49141.7041 -27170.1316 310.5770 64.0978 96.9584 310952.3269 0.8204 0.4117 PRESSURE: 41973000 411.958 -116.03 115.076 -116.03 145.643 329.969 115.076 329.969 130.168 GPRESSURE: 41973000 482.152 -228.874 10.937 -15.8995 44.3818 252.365 -4.50356 266.288 254.607 PRESSAVG: 41973000 32.7173 15.0994 -23.3188 15.0994 -0.718934 14.7222 -23.3188 14.7222 -16.243 GPRESSAVG: 41973000 33.5448 16.2543 -23.646 12.7105 0.0953976 14.6337 -24.9999 15.1299 -16.7261 TIMING: 41973000 CPU: 7274.53, 0.00899373/step Wall: 7274.53, 0.00899373/step, 20.0535 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41973000 1814.9001 10326.9986 6763.9531 77.5421 -67637.3604 -732.4946 0.0000 0.0000 22011.8907 -27374.5704 311.0611 -49386.4611 -27205.9982 309.9560 229.2565 260.3803 311331.7412 5.2518 5.6380 LDB: ============= START OF LOAD BALANCING ============== 7279.17 LDB: ============== END OF LOAD BALANCING =============== 7279.17 LDB: =============== DONE WITH MIGRATION ================ 7279.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7279.53 LDB: Largest compute 2902 load 0.038562 is 12.8% of average load 0.302232 LDB: Average compute 0.011384 is 3.8% of average load 0.302232 LDB: TIME 7279.53 LOAD: AVG 0.302232 MAX 0.322902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7279.54 LOAD: AVG 0.302232 MAX 0.322902 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7279.54 LOAD: AVG 0.302232 MAX 0.319331 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7279.54 LDB: =============== DONE WITH MIGRATION ================ 7279.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 41973500 -265.703 187.621 -7.4795 187.621 -564.623 72.4654 -7.4795 72.4654 115.246 GPRESSURE: 41973500 -131.346 148.745 -11.294 123.403 -504.482 85.3773 -135.568 -12.8227 -15.8257 PRESSAVG: 41973500 57.6316 -3.57555 -66.2421 -3.57555 -48.5562 17.3693 -66.2421 17.3693 13.9036 GPRESSAVG: 41973500 57.1035 -0.517203 -66.3516 -3.13948 -49.3795 17.0817 -66.5674 17.9038 13.7344 TIMING: 41973500 CPU: 7279.03, 0.00900194/step Wall: 7279.03, 0.00900194/step, 20.0706 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41973500 1856.4134 10264.7477 6792.1562 75.2505 -67925.4616 -555.2398 0.0000 0.0000 22007.1505 -27484.9830 310.9942 -49492.1336 -27300.9114 309.6677 -238.3600 -217.2178 311206.5170 7.6597 7.1528 PRESSURE: 41974000 -194.755 -264.347 224.294 -264.347 -686.532 182.647 224.294 182.647 -595.723 GPRESSURE: 41974000 -332.984 -222.634 270.459 -166.351 -616.466 77.3931 39.4926 56.75 -486.81 PRESSAVG: 41974000 24.7325 -11.922 38.3578 -11.922 -52.2016 -23.0483 38.3578 -23.0483 -43.2367 GPRESSAVG: 41974000 24.9251 -12.2163 41.2906 -11.5123 -52.0894 -22.9023 38.679 -23.1144 -45.5596 TIMING: 41974000 CPU: 7283.53, 0.00899547/step Wall: 7283.53, 0.00899547/step, 20.0549 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41974000 1885.6803 10296.2833 6764.7639 90.7307 -67734.3137 -748.2859 0.0000 0.0000 21962.6389 -27482.5025 310.3651 -49445.1414 -27306.4857 309.5013 -492.3367 -478.7531 311199.5686 -23.5686 -24.2413 PRESSURE: 41974500 -358.52 61.5719 -178.422 61.5719 76.2795 241.07 -178.422 241.07 -595.721 GPRESSURE: 41974500 -336.52 136.356 -130.742 173.591 -61.0163 234.482 -262.019 272.571 -397.522 PRESSAVG: 41974500 37.0535 -34.1197 -3.32803 -34.1197 -48.9094 9.71534 -3.32803 9.71534 -19.0914 GPRESSAVG: 41974500 36.3128 -34.2796 -5.53461 -32.6375 -48.1141 11.6095 -5.35867 10.3909 -17.2672 TIMING: 41974500 CPU: 7288.02, 0.00898652/step Wall: 7288.02, 0.00898652/step, 20.0337 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41974500 1879.3643 10363.4065 6850.7015 98.1908 -67496.7818 -746.7171 0.0000 0.0000 21991.1637 -27060.6722 310.7682 -49051.8359 -26898.4539 310.9765 -292.6540 -265.0196 310489.0237 -10.3158 -9.6895 LDB: ============= START OF LOAD BALANCING ============== 7293.56 LDB: ============== END OF LOAD BALANCING =============== 7293.56 LDB: =============== DONE WITH MIGRATION ================ 7293.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7293.93 LDB: Largest compute 2597 load 0.039709 is 13.2% of average load 0.301323 LDB: Average compute 0.011338 is 3.8% of average load 0.301323 LDB: TIME 7293.93 LOAD: AVG 0.301323 MAX 0.324513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7293.93 LOAD: AVG 0.301323 MAX 0.324513 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7293.93 LOAD: AVG 0.301323 MAX 0.319157 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7293.93 LDB: =============== DONE WITH MIGRATION ================ 7293.94 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41975000 WRITING COORDINATES TO RESTART FILE AT STEP 41975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41975000 199.75 122.833 687.105 122.833 -46.3203 -10.1649 687.105 -10.1649 -382.354 GPRESSURE: 41975000 234.821 325.347 684.417 87.5867 -78.4395 -2.12985 638.439 9.84499 -315.5 PRESSAVG: 41975000 13.5162 24.2131 8.84954 24.2131 -16.6511 20.5381 8.84954 20.5381 -1.93292 GPRESSAVG: 41975000 12.099 23.5495 9.57316 23.6326 -15.7416 19.8126 6.90895 21.4589 -0.793495 TIMING: 41975000 CPU: 7292.54, 0.00904427/step Wall: 7292.54, 0.00904427/step, 20.1612 hours remaining, 3689.937500 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: 41975000 1864.2344 10456.7833 6796.9863 84.0415 -67579.4030 -708.1492 0.0000 0.0000 21997.8316 -27087.6752 310.8625 -49085.5067 -26917.4142 311.5375 -76.3083 -53.0393 310707.2042 -1.6893 -1.4787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41975000 PRESSURE: 41975500 888.71 -44.7048 -168.608 -44.7048 14.1281 156.611 -168.608 156.611 -145.181 GPRESSURE: 41975500 853.091 3.64663 -345.673 89.8024 -23.5706 93.9912 -226.142 131.367 -52.2989 PRESSAVG: 41975500 55.1654 19.5977 67.9309 19.5977 -19.4323 24.8889 67.9309 24.8889 -0.466468 GPRESSAVG: 41975500 56.6952 19.1451 68.3327 20.0521 -18.2472 24.1115 66.0823 25.6358 -1.93477 TIMING: 41975500 CPU: 7297, 0.0089085/step Wall: 7297, 0.0089085/step, 19.8573 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41975500 1849.8033 10511.8902 6875.5333 80.0960 -67791.6974 -500.1651 0.0000 0.0000 21922.9116 -27051.6280 309.8037 -48974.5396 -26888.8720 311.9931 252.5522 259.0738 310332.6430 11.7555 12.1711 PRESSURE: 41976000 -245.566 241.786 -91.0245 241.786 152.233 -75.1451 -91.0245 -75.1451 42.1617 GPRESSURE: 41976000 -104.579 370.995 -188.89 25.9303 36.7988 6.32548 -42.3744 -205.164 55.2042 PRESSAVG: 41976000 -34.6923 46.3068 7.63968 46.3068 7.70463 -13.9622 7.63968 -13.9622 -0.958984 GPRESSAVG: 41976000 -35.0516 45.5337 8.15192 46.71 7.30815 -12.4186 8.10417 -15.3201 -1.4391 TIMING: 41976000 CPU: 7301.48, 0.00896519/step Wall: 7301.48, 0.00896519/step, 19.9824 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41976000 1840.8845 10506.0614 6816.5423 84.9301 -67874.5073 -506.2312 0.0000 0.0000 21923.2982 -27209.0221 309.8092 -49132.3203 -27037.1532 311.1244 -17.0569 -4.1921 309776.9170 -9.3155 -9.7275 PRESSURE: 41976500 -112.902 -132.99 -230.38 -132.99 45.7535 -543.182 -230.38 -543.182 179.879 GPRESSURE: 41976500 -104.392 -82.0565 -158.629 -407.426 68.4905 -499.582 -190.012 -607.715 195.316 PRESSAVG: 41976500 9.91178 63.0859 34.0771 63.0859 -2.78367 -7.99671 34.0771 -7.99671 -13.1935 GPRESSAVG: 41976500 10.2519 61.2892 33.4757 62.9284 -2.9669 -9.22532 34.8952 -9.42044 -13.1226 TIMING: 41976500 CPU: 7305.99, 0.00902564/step Wall: 7305.99, 0.00902564/step, 20.1159 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41976500 1809.9295 10448.8268 6844.7316 82.7565 -67691.6257 -647.4145 0.0000 0.0000 21834.2636 -27318.5322 308.5510 -49152.7958 -27151.7861 310.8139 37.5767 53.1384 311055.9489 -2.0218 -1.9459 LDB: ============= START OF LOAD BALANCING ============== 7307.94 LDB: ============== END OF LOAD BALANCING =============== 7307.94 LDB: =============== DONE WITH MIGRATION ================ 7307.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7308.3 LDB: Largest compute 98 load 0.036359 is 12.1% of average load 0.300718 LDB: Average compute 0.011342 is 3.8% of average load 0.300718 LDB: TIME 7308.31 LOAD: AVG 0.300718 MAX 0.323236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7308.31 LOAD: AVG 0.300718 MAX 0.323236 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7308.31 LOAD: AVG 0.300718 MAX 0.317858 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7308.31 LDB: =============== DONE WITH MIGRATION ================ 7308.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 41977000 46.9359 -329.973 154.684 -329.973 -571.24 -436.144 154.684 -436.144 -97.1098 GPRESSURE: 41977000 -1.46141 -351.05 -107.887 -148.318 -277.703 -362.74 84.4608 -387.327 -290.213 PRESSAVG: 41977000 -10.0478 2.02768 0.691746 2.02768 32.1201 7.81663 0.691746 7.81663 2.24733 GPRESSAVG: 41977000 -10.4587 1.59413 1.2429 3.93501 33.1832 7.27178 -0.0436456 6.32618 2.01904 TIMING: 41977000 CPU: 7310.52, 0.00905316/step Wall: 7310.52, 0.00905316/step, 20.176 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41977000 1864.8515 10270.3281 6778.7250 84.9872 -67520.5586 -713.9482 0.0000 0.0000 21995.9885 -27239.6265 310.8364 -49235.6151 -27058.2816 310.1681 -207.1380 -189.7924 310743.2123 8.1066 8.2478 PRESSURE: 41977500 134.428 -290.889 -22.7136 -290.889 203.017 -288.705 -22.7136 -288.705 270.735 GPRESSURE: 41977500 115.204 -440.626 -19.7883 -212.185 254.007 -200.582 45.202 -349.178 217.23 PRESSAVG: 41977500 -11.935 -34.0698 -33.5786 -34.0698 72.0926 41.2553 -33.5786 41.2553 -1.76923 GPRESSAVG: 41977500 -13.8955 -35.8739 -32.1849 -30.8482 72.3009 43.6053 -34.778 43.6336 -1.84599 TIMING: 41977500 CPU: 7315.01, 0.00898851/step Wall: 7315.01, 0.00898851/step, 20.0306 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41977500 1852.6907 10463.2076 6836.8819 78.5618 -67624.3312 -633.6895 0.0000 0.0000 22179.3085 -26847.3703 313.4270 -49026.6787 -26675.4806 311.2231 202.7269 195.4804 311000.1916 19.4628 18.8531 PRESSURE: 41978000 -265.043 -342.639 -124.536 -342.639 -387.776 499.058 -124.536 499.058 -17.8076 GPRESSURE: 41978000 -170.126 -293.674 -150.368 -281.798 -490.131 471.622 6.25833 351.209 82.7831 PRESSAVG: 41978000 -42.8089 -19.9726 74.8346 -19.9726 21.3315 -2.74299 74.8346 -2.74299 -7.63395 GPRESSAVG: 41978000 -43.5107 -18.8081 73.1285 -20.1996 22.7906 -2.50573 76.471 -0.988273 -6.6536 TIMING: 41978000 CPU: 7319.51, 0.0089884/step Wall: 7319.51, 0.0089884/step, 20.0292 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41978000 1895.9666 10344.6814 6867.7833 73.7213 -68078.9277 -558.0754 0.0000 0.0000 22021.6283 -27433.2221 311.1987 -49454.8505 -27251.0074 311.4569 -223.5421 -192.4914 309585.2543 -9.7038 -9.1246 LDB: ============= START OF LOAD BALANCING ============== 7322.37 LDB: ============== END OF LOAD BALANCING =============== 7322.37 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7322.37 LDB: ============= START OF LOAD BALANCING ============== 7322.73 LDB: Largest compute 694 load 0.038418 is 12.7% of average load 0.301948 LDB: Average compute 0.011364 is 3.8% of average load 0.301948 LDB: TIME 7322.74 LOAD: AVG 0.301948 MAX 0.324625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7322.74 LOAD: AVG 0.301948 MAX 0.324625 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7322.74 LOAD: AVG 0.301948 MAX 0.319776 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7322.74 LDB: =============== DONE WITH MIGRATION ================ 7322.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 41978500 477.816 275.132 172.809 275.132 362.752 148.105 172.809 148.105 1007.3 GPRESSURE: 41978500 429.815 96.2714 123.306 161.555 471.197 -170.459 120.857 97.3802 1023.67 PRESSAVG: 41978500 61.9268 6.42929 -1.34058 6.42929 -10.7677 26.4634 -1.34058 26.4634 12.1507 GPRESSAVG: 41978500 61.403 4.82845 -0.471177 3.61622 -10.7563 23.3964 -0.200146 24.4479 11.3085 TIMING: 41978500 CPU: 7324.05, 0.00909121/step Wall: 7324.05, 0.00909121/step, 20.257 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41978500 1883.1341 10292.1978 6840.1448 79.6268 -67890.3747 -596.5136 0.0000 0.0000 21867.3055 -27524.4793 309.0179 -49391.7848 -27350.5648 309.2286 615.9549 641.5606 308888.5288 21.1032 20.6518 PRESSURE: 41979000 198.643 -37.9319 -51.624 -37.9319 336.055 16.4782 -51.624 16.4782 295.486 GPRESSURE: 41979000 380.079 -156.066 -63.6634 -232.025 234.464 167.308 88.0215 53.3304 349.345 PRESSAVG: 41979000 -22.645 51.6279 -48.3111 51.6279 21.7089 -26.9204 -48.3111 -26.9204 13.7545 GPRESSAVG: 41979000 -23.9062 53.1725 -48.2299 52.4858 23.0039 -27.9753 -50.2025 -27.5283 13.5526 TIMING: 41979000 CPU: 7328.59, 0.00907109/step Wall: 7328.59, 0.00907109/step, 20.2109 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41979000 1856.0004 10172.1941 6874.7645 85.3982 -67998.2568 -529.8560 0.0000 0.0000 21921.3850 -27618.3705 309.7822 -49539.7555 -27452.4444 308.6096 276.7275 321.2961 310069.0297 4.2728 4.2167 PRESSURE: 41979500 -335.157 -263.312 -109.524 -263.312 155.215 -61.7951 -109.524 -61.7951 -417.064 GPRESSURE: 41979500 -289.648 -337.91 -90.5467 -237.39 135.379 8.51008 -9.73954 -86.0227 -387.621 PRESSAVG: 41979500 2.58147 -4.58942 -16.6269 -4.58942 30.873 7.36704 -16.6269 7.36704 -15.075 GPRESSAVG: 41979500 3.53431 -7.34904 -18.5802 -0.835626 28.6843 5.5057 -14.3008 4.63788 -15.132 TIMING: 41979500 CPU: 7333.09, 0.00901334/step Wall: 7333.09, 0.00901334/step, 20.081 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41979500 1871.0678 10272.9271 6842.6879 93.9655 -67835.0146 -780.5445 0.0000 0.0000 21819.4912 -27715.4196 308.3422 -49534.9108 -27551.0671 307.9221 -199.0019 -180.6300 310091.3553 6.1265 5.6955 LDB: ============= START OF LOAD BALANCING ============== 7336.85 LDB: ============== END OF LOAD BALANCING =============== 7336.85 LDB: =============== DONE WITH MIGRATION ================ 7336.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7337.21 LDB: Largest compute 107 load 0.038651 is 12.8% of average load 0.301633 LDB: Average compute 0.011394 is 3.8% of average load 0.301633 LDB: TIME 7337.21 LOAD: AVG 0.301633 MAX 0.323331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7337.22 LOAD: AVG 0.301633 MAX 0.323331 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7337.22 LOAD: AVG 0.301633 MAX 0.318981 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7337.22 LDB: =============== DONE WITH MIGRATION ================ 7337.22 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41980000 WRITING COORDINATES TO RESTART FILE AT STEP 41980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41980000 739.238 -169.194 -126.845 -169.194 -12.5439 -118.063 -126.845 -118.063 130.558 GPRESSURE: 41980000 750.975 -2.02441 -131.843 -1.30252 -55.9926 -106.223 -58.9628 -128.062 225.819 PRESSAVG: 41980000 57.1088 -22.6056 -10.6835 -22.6056 -22.6681 -61.3593 -10.6835 -61.3593 -29.8118 GPRESSAVG: 41980000 57.1486 -21.0992 -10.1718 -22.0558 -24.0079 -61.6581 -11.2863 -60.6682 -30.6237 TIMING: 41980000 CPU: 7337.64, 0.0090943/step Wall: 7337.64, 0.0090943/step, 20.2601 hours remaining, 3689.937500 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: 41980000 1828.6369 10312.6796 6807.3540 89.6785 -67880.5618 -533.2139 0.0000 0.0000 22037.2449 -27338.1819 311.4194 -49375.4268 -27164.5332 310.0769 285.7508 306.9339 310565.0456 1.5429 0.8390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41980000 PRESSURE: 41980500 -380.185 31.9486 -101.889 31.9486 -25.9322 78.9708 -101.889 78.9708 458.735 GPRESSURE: 41980500 -140.749 48.6185 -134.557 -78.485 19.612 218.376 62.5806 65.3988 294.599 PRESSAVG: 41980500 26.1627 22.4805 21.2433 22.4805 -38.6928 1.54805 21.2433 1.54805 3.55778 GPRESSAVG: 41980500 27.2204 21.9398 21.2347 21.3581 -36.0416 -0.316992 20.7131 1.20308 2.93507 TIMING: 41980500 CPU: 7342.2, 0.0091246/step Wall: 7342.2, 0.0091246/step, 20.3263 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41980500 1912.7143 10294.1480 6871.1597 83.0924 -67983.7564 -418.5718 0.0000 0.0000 22041.5055 -27199.7083 311.4796 -49241.2137 -27031.9845 310.7582 17.5392 57.8208 310255.0937 -2.9908 -1.9620 PRESSURE: 41981000 -172.729 338.371 444.401 338.371 417.654 87.0651 444.401 87.0651 540.851 GPRESSURE: 41981000 -58.111 202.261 421.454 247.865 363.536 42.3149 338.122 97.6253 534.817 PRESSAVG: 41981000 2.01115 -16.9864 -7.15078 -16.9864 -24.5042 1.30828 -7.15078 1.30828 -7.7705 GPRESSAVG: 41981000 0.504518 -18.6301 -7.93607 -18.1778 -25.2087 1.10242 -7.40445 0.351829 -7.93535 TIMING: 41981000 CPU: 7346.74, 0.00906537/step Wall: 7346.74, 0.00906537/step, 20.1931 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41981000 1894.8526 10264.6191 6874.4955 87.1771 -68193.4446 -484.1229 0.0000 0.0000 21869.1217 -27687.3017 309.0436 -49556.4233 -27521.8271 310.0773 261.9254 280.0805 308979.8802 -10.0878 -10.8798 LDB: ============= START OF LOAD BALANCING ============== 7351.37 LDB: ============== END OF LOAD BALANCING =============== 7351.37 LDB: =============== DONE WITH MIGRATION ================ 7351.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7351.74 LDB: Largest compute 2581 load 0.039778 is 13.1% of average load 0.303342 LDB: Average compute 0.011368 is 3.7% of average load 0.303342 LDB: TIME 7351.75 LOAD: AVG 0.303342 MAX 0.327623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7351.75 LOAD: AVG 0.303342 MAX 0.327623 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7351.75 LOAD: AVG 0.303342 MAX 0.321366 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7351.75 LDB: =============== DONE WITH MIGRATION ================ 7351.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 41981500 -196.984 -190.378 72.2855 -190.378 155.829 -204.451 72.2855 -204.451 -473.304 GPRESSURE: 41981500 -111.837 -54.264 88.1111 -87.3482 29.4724 -158.803 127.451 -345.947 -386.78 PRESSAVG: 41981500 2.55048 -6.34434 7.84205 -6.34434 -33.6937 5.02235 7.84205 5.02235 6.36385 GPRESSAVG: 41981500 1.94991 -6.28374 7.47293 -7.03513 -33.6742 1.71732 8.37356 5.08733 7.18814 TIMING: 41981500 CPU: 7351.25, 0.00902436/step Wall: 7351.25, 0.00902436/step, 20.1005 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41981500 1896.7613 10345.7365 6828.0498 77.9563 -68184.2874 -532.8333 0.0000 0.0000 21852.1186 -27716.4981 308.8033 -49568.6167 -27553.4662 308.6118 -171.4866 -156.3816 310049.4015 -8.2598 -8.1787 PRESSURE: 41982000 -58.8764 -241.837 -298.29 -241.837 284.566 -44.0652 -298.29 -44.0652 26.2091 GPRESSURE: 41982000 62.5113 -77.402 -191.951 -195.025 185.701 -56.1724 -110.543 12.9604 19.7608 PRESSAVG: 41982000 -12.2944 -34.4391 -52.9919 -34.4391 3.88869 -7.30157 -52.9919 -7.30157 -23.1974 GPRESSAVG: 41982000 -12.6618 -34.6906 -53.6717 -35.1255 2.21694 -6.37848 -52.2884 -6.16284 -20.4039 TIMING: 41982000 CPU: 7355.75, 0.00900463/step Wall: 7355.75, 0.00900463/step, 20.0553 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41982000 1844.2411 10345.7386 6813.0937 107.3594 -68172.4812 -494.8322 0.0000 0.0000 22004.5611 -27552.3195 310.9576 -49556.8806 -27385.2200 309.1407 83.9663 89.3243 310570.1529 -10.5344 -10.2829 PRESSURE: 41982500 -317.899 -75.8946 45.9266 -75.8946 769.795 -217.071 45.9266 -217.071 484.159 GPRESSURE: 41982500 -262.058 -193.9 125.429 83.5036 746.037 -266.903 51.6818 -186.279 494.604 PRESSAVG: 41982500 -37.7261 -2.7629 -39.7895 -2.7629 66.809 23.9198 -39.7895 23.9198 8.49505 GPRESSAVG: 41982500 -37.4559 -3.98938 -39.689 -1.11739 67.2114 24.2392 -40.1153 23.1097 8.38855 TIMING: 41982500 CPU: 7360.26, 0.00901802/step Wall: 7360.26, 0.00901802/step, 20.0839 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41982500 1804.2013 10422.7596 6854.6614 80.4728 -67916.8116 -570.0335 0.0000 0.0000 21948.8312 -27375.9187 310.1700 -49324.7499 -27204.2691 310.6105 312.0185 326.1943 311160.6001 12.5260 12.7147 LDB: ============= START OF LOAD BALANCING ============== 7365.82 LDB: ============== END OF LOAD BALANCING =============== 7365.82 LDB: =============== DONE WITH MIGRATION ================ 7365.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7366.19 LDB: Largest compute 2506 load 0.038291 is 12.7% of average load 0.302068 LDB: Average compute 0.011399 is 3.8% of average load 0.302068 LDB: TIME 7366.19 LOAD: AVG 0.302068 MAX 0.331662 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7366.19 LOAD: AVG 0.302068 MAX 0.331662 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7366.19 LOAD: AVG 0.302068 MAX 0.320107 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7366.19 LDB: =============== DONE WITH MIGRATION ================ 7366.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41983000 232.644 -319.654 89.6233 -319.654 -636.536 -57.311 89.6233 -57.311 -144.179 GPRESSURE: 41983000 281.952 -221.226 218.363 -435.679 -493 -73.4807 49.4154 -170.94 -308.503 PRESSAVG: 41983000 59.3491 -41.1303 -31.9505 -41.1303 -24.133 -2.12452 -31.9505 -2.12452 -7.11552 GPRESSAVG: 41983000 59.0462 -41.6453 -32.6185 -42.357 -21.8062 -2.53006 -32.5357 -2.39171 -6.49411 TIMING: 41983000 CPU: 7364.8, 0.00906979/step Wall: 7364.8, 0.00906979/step, 20.1979 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41983000 1837.9375 10376.4239 6833.9335 89.4008 -68035.7894 -551.6122 0.0000 0.0000 21779.3851 -27670.3207 307.7755 -49449.7059 -27503.4465 308.9130 -182.6904 -173.1835 308603.8284 9.3669 10.2486 PRESSURE: 41983500 -17.6963 -120.766 134.798 -120.766 -451.852 163.975 134.798 163.975 82.4856 GPRESSURE: 41983500 36.0342 -142.277 164.744 -93.3228 -406.673 116.245 -15.4518 115.888 49.9569 PRESSAVG: 41983500 66.6007 -3.59798 28.6483 -3.59798 -18.8821 -69.2026 28.6483 -69.2026 -1.45037 GPRESSAVG: 41983500 67.1088 -1.89596 28.3777 -3.21149 -16.5469 -67.2146 29.8837 -69.1156 -1.90431 TIMING: 41983500 CPU: 7369.33, 0.00906205/step Wall: 7369.33, 0.00906205/step, 20.1794 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41983500 1875.6799 10272.7072 6873.2578 80.6388 -67890.5541 -709.2836 0.0000 0.0000 21976.5665 -27520.9875 310.5620 -49497.5540 -27344.1591 308.2953 -129.0208 -106.8941 310053.9795 15.4228 16.2192 PRESSURE: 41984000 129.875 -385.599 -280.237 -385.599 -229.21 -57.2709 -280.237 -57.2709 385.545 GPRESSURE: 41984000 -40.5796 -360.281 -237.264 -264.307 -93.4695 -7.19735 -433.48 -305 388.915 PRESSAVG: 41984000 -6.42461 -5.20081 11.2374 -5.20081 7.17137 -44.3292 11.2374 -44.3292 -9.97126 GPRESSAVG: 41984000 -6.59691 -6.8435 11.7919 -2.97714 6.13201 -44.7279 9.98823 -44.2203 -9.86271 TIMING: 41984000 CPU: 7373.86, 0.00905856/step Wall: 7373.86, 0.00905856/step, 20.1704 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41984000 1932.8628 10358.9942 6869.7287 75.4158 -67762.2723 -567.7220 0.0000 0.0000 21708.2896 -27384.7031 306.7708 -49092.9927 -27217.7630 308.7513 95.4032 84.9552 309585.7197 -3.0748 -3.4425 PRESSURE: 41984500 101.057 -71.2255 105.548 -71.2255 -137.774 -239.245 105.548 -239.245 -1.16628 GPRESSURE: 41984500 -135.715 38.3191 46.4882 -61.5616 30.1743 -14.2404 -33.781 -149.16 131.879 PRESSAVG: 41984500 -38.6575 -45.2438 14.4493 -45.2438 30.0303 -23.7813 14.4493 -23.7813 14.244 GPRESSAVG: 41984500 -38.362 -43.5468 14.5553 -45.1833 32.0452 -23.9411 14.6164 -27.4136 15.7515 TIMING: 41984500 CPU: 7378.37, 0.00903788/step Wall: 7378.37, 0.00903788/step, 20.1231 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41984500 1909.2465 10338.0707 6856.6424 85.0980 -68012.0932 -446.4531 0.0000 0.0000 21724.5120 -27544.9767 307.0000 -49269.4888 -27378.7047 308.8330 -12.6278 8.7792 308860.1718 1.8722 3.1449 LDB: ============= START OF LOAD BALANCING ============== 7380.32 LDB: ============== END OF LOAD BALANCING =============== 7380.32 LDB: =============== DONE WITH MIGRATION ================ 7380.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7380.68 LDB: Largest compute 98 load 0.036647 is 12.1% of average load 0.301728 LDB: Average compute 0.011395 is 3.8% of average load 0.301728 LDB: TIME 7380.69 LOAD: AVG 0.301728 MAX 0.326187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7380.69 LOAD: AVG 0.301728 MAX 0.326187 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7380.69 LOAD: AVG 0.301728 MAX 0.319613 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7380.69 LDB: =============== DONE WITH MIGRATION ================ 7380.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 41985000 WRITING COORDINATES TO RESTART FILE AT STEP 41985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41985000 -163.933 110.803 566.917 110.803 240.978 201.316 566.917 201.316 -263.029 GPRESSURE: 41985000 -117.912 176.706 363.599 88.7132 277.602 73.5728 368.084 132.343 -279.33 PRESSAVG: 41985000 -1.49349 -22.96 27.0053 -22.96 83.1987 0.349068 27.0053 0.349068 23.3178 GPRESSAVG: 41985000 0.266357 -24.7175 30.2691 -23.8313 80.1961 -0.043482 25.0986 2.17188 21.2533 TIMING: 41985000 CPU: 7382.9, 0.00904583/step Wall: 7382.9, 0.00904583/step, 20.1395 hours remaining, 3689.937500 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: 41985000 1833.5566 10223.3603 6857.2037 74.9554 -67981.3308 -494.3860 0.0000 0.0000 21854.3258 -27632.3150 308.8345 -49486.6408 -27458.0817 308.6852 -61.9947 -39.8803 309753.2237 35.0077 33.9053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41985000 PRESSURE: 41985500 -108.56 165.984 73.9846 165.984 -2.93497 -94.9558 73.9846 -94.9558 17.6553 GPRESSURE: 41985500 -66.6765 62.4863 15.4696 288.041 -100.52 82.4432 -193.715 -275.329 57.2784 PRESSAVG: 41985500 -43.2334 -41.0254 -20.2335 -41.0254 23.0383 -34.4068 -20.2335 -34.4068 -8.41845 GPRESSAVG: 41985500 -42.8934 -41.8326 -21.2274 -41.6846 25.3146 -34.2961 -20.2417 -34.1989 -8.43718 TIMING: 41985500 CPU: 7387.41, 0.00902188/step Wall: 7387.41, 0.00902188/step, 20.085 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41985500 1898.8970 10394.6034 6839.2619 83.8360 -67964.9819 -524.6104 0.0000 0.0000 21939.3016 -27333.6924 310.0353 -49272.9940 -27149.7636 308.6779 -31.2799 -36.6394 310727.7794 -9.5378 -8.6720 PRESSURE: 41986000 436.311 356.549 217.104 356.549 417.291 440.185 217.104 440.185 404.92 GPRESSURE: 41986000 392.023 395.394 291.924 283.697 588.865 330.646 174.105 169.026 343.244 PRESSAVG: 41986000 -14.5832 16.7348 -10.1326 16.7348 -15.2459 51.385 -10.1326 51.385 15.4226 GPRESSAVG: 41986000 -15.11 16.9831 -8.82276 18.5403 -16.098 47.043 -10.9827 51.2028 15.9863 TIMING: 41986000 CPU: 7391.9, 0.00898192/step Wall: 7391.9, 0.00898192/step, 19.9948 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41986000 1881.3947 10328.8133 6858.9841 89.1911 -68061.5049 -467.5175 0.0000 0.0000 22071.3621 -27299.2770 311.9016 -49370.6391 -27122.3594 310.5551 419.5073 441.3772 308929.7843 -4.8022 -5.0739 LDB: ============= START OF LOAD BALANCING ============== 7394.74 LDB: ============== END OF LOAD BALANCING =============== 7394.74 LDB: =============== DONE WITH MIGRATION ================ 7394.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7395.1 LDB: Largest compute 2505 load 0.037763 is 12.5% of average load 0.302021 LDB: Average compute 0.011370 is 3.8% of average load 0.302021 LDB: TIME 7395.1 LOAD: AVG 0.302021 MAX 0.322016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7395.11 LOAD: AVG 0.302021 MAX 0.322016 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7395.11 LOAD: AVG 0.302021 MAX 0.319643 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7395.11 LDB: =============== DONE WITH MIGRATION ================ 7395.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 41986500 500.149 -20.0152 -290.318 -20.0152 227.78 270.12 -290.318 270.12 -199.703 GPRESSURE: 41986500 465.776 -84.4665 -259.167 141.071 252.922 171.883 -160.36 312.121 -115.175 PRESSAVG: 41986500 3.17473 -36.688 -81.6985 -36.688 -27.3758 -17.9817 -81.6985 -17.9817 -1.4017 GPRESSAVG: 41986500 2.98816 -36.7169 -82.5908 -37.9801 -27.71 -15.4976 -82.3991 -18.6836 -0.567344 TIMING: 41986500 CPU: 7396.4, 0.00900103/step Wall: 7396.4, 0.00900103/step, 20.036 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41986500 1897.8493 10323.9068 6896.5045 93.0807 -67528.2947 -737.5154 0.0000 0.0000 21856.5163 -27197.9525 308.8655 -49054.4689 -27028.2924 310.7308 176.0755 201.1739 309730.4312 -8.5343 -8.4297 PRESSURE: 41987000 -141.99 225.623 -182.132 225.623 367.797 -308.999 -182.132 -308.999 378.739 GPRESSURE: 41987000 -192.228 48.2152 -157.688 69.3869 469.091 -244.941 -351.827 -135.21 335.355 PRESSAVG: 41987000 14.0051 -11.6902 -22.8711 -11.6902 20.5487 -15.276 -22.8711 -15.276 -8.60248 GPRESSAVG: 41987000 15.5563 -11.7026 -22.0481 -12.0815 20.0118 -14.2512 -24.6641 -15.1772 -9.1417 TIMING: 41987000 CPU: 7400.9, 0.00899263/step Wall: 7400.9, 0.00899263/step, 20.0161 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41987000 1916.1395 10309.7798 6876.4228 74.7444 -67530.9444 -796.5645 0.0000 0.0000 22080.5897 -27069.8328 312.0320 -49150.4225 -26896.3640 311.4388 201.5153 204.0725 308712.5233 8.6505 8.8088 PRESSURE: 41987500 142.981 47.8057 -443.329 47.8057 537.504 97.692 -443.329 97.692 56.6423 GPRESSURE: 41987500 136.437 235.598 -567.863 95.5726 464.419 115.899 -470.159 247.3 136.542 PRESSAVG: 41987500 -69.3507 -48.5821 -95.8994 -48.5821 33.8432 -3.00175 -95.8994 -3.00175 12.5941 GPRESSAVG: 41987500 -69.9041 -45.3535 -94.9014 -49.5539 36.1932 -1.54653 -96.1247 -4.52473 12.9837 TIMING: 41987500 CPU: 7405.41, 0.00903075/step Wall: 7405.41, 0.00903075/step, 20.0997 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41987500 1914.3513 10302.9039 6869.9045 99.1298 -67867.7967 -490.5211 0.0000 0.0000 21952.7262 -27219.3020 310.2251 -49172.0281 -27045.0754 311.5755 245.7088 245.7993 309126.3515 -7.6378 -6.9090 LDB: ============= START OF LOAD BALANCING ============== 7409.17 LDB: ============== END OF LOAD BALANCING =============== 7409.17 LDB: =============== DONE WITH MIGRATION ================ 7409.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7409.54 LDB: Largest compute 2505 load 0.038655 is 12.8% of average load 0.303008 LDB: Average compute 0.011368 is 3.8% of average load 0.303008 LDB: TIME 7409.54 LOAD: AVG 0.303008 MAX 0.327539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7409.54 LOAD: AVG 0.303008 MAX 0.327539 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7409.54 LOAD: AVG 0.303008 MAX 0.320166 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7409.54 LDB: =============== DONE WITH MIGRATION ================ 7409.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 41988000 62.9795 -244.729 65.9791 -244.729 620.192 -271.204 65.9791 -271.204 569.813 GPRESSURE: 41988000 107.055 -278.299 237.592 -280.427 695.02 -233.061 224.045 -196.673 491.614 PRESSAVG: 41988000 25.4775 1.32112 6.37436 1.32112 28.2448 -19.156 6.37436 -19.156 -26.1846 GPRESSAVG: 41988000 25.8282 1.59995 7.05579 1.30029 27.4313 -20.2174 10.2772 -17.9865 -26.1749 TIMING: 41988000 CPU: 7409.93, 0.00903664/step Wall: 7409.93, 0.00903664/step, 20.1116 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41988000 1848.1005 10337.9466 6857.3051 88.7688 -67767.1510 -561.1570 0.0000 0.0000 21800.6951 -27395.4918 308.0766 -49196.1869 -27214.8616 311.1022 417.6615 431.2300 309352.2594 9.1792 9.0282 PRESSURE: 41988500 -90.7198 -73.496 127.792 -73.496 980.885 102.853 127.792 102.853 23.303 GPRESSURE: 41988500 53.1188 -6.59612 206.484 -185.705 864.325 68.2981 -36.6942 141.089 23.5513 PRESSAVG: 41988500 -20.4785 -17.2449 33.4717 -17.2449 27.4513 -11.6978 33.4717 -11.6978 -36.6073 GPRESSAVG: 41988500 -20.3799 -16.1484 33.8343 -18.0788 26.9125 -13.3841 30.8 -12.2309 -37.2159 TIMING: 41988500 CPU: 7414.42, 0.00897936/step Wall: 7414.42, 0.00897936/step, 19.9828 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41988500 1785.9001 10192.6950 6808.5478 87.9261 -67692.6804 -642.9085 0.0000 0.0000 21944.4412 -27516.0788 310.1080 -49460.5199 -27334.3118 308.4701 304.4893 313.6652 309838.5223 -9.8782 -10.2277 PRESSURE: 41989000 276.674 -75.3397 -216.962 -75.3397 395.004 -32.3404 -216.962 -32.3404 375.092 GPRESSURE: 41989000 415.258 -82.3294 -320.415 95.1628 369.101 78.302 -50.4032 -114.751 325.833 PRESSAVG: 41989000 -24.5132 -40.9007 49.5079 -40.9007 53.1302 -23.7147 49.5079 -23.7147 6.96097 GPRESSAVG: 41989000 -23.7008 -42.9905 48.7766 -40.1713 53.9673 -25.0891 48.9555 -22.9069 4.87157 TIMING: 41989000 CPU: 7418.91, 0.00898406/step Wall: 7418.91, 0.00898406/step, 19.992 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41989000 1916.7935 10162.5404 6840.2507 77.6119 -67841.1887 -461.4005 0.0000 0.0000 22153.6522 -27151.7404 313.0644 -49305.3926 -26974.4852 309.5366 348.9234 370.0642 310144.3612 11.8594 11.7127 LDB: ============= START OF LOAD BALANCING ============== 7423.55 LDB: ============== END OF LOAD BALANCING =============== 7423.55 LDB: =============== DONE WITH MIGRATION ================ 7423.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7423.91 LDB: Largest compute 90 load 0.038043 is 12.7% of average load 0.299621 LDB: Average compute 0.011301 is 3.8% of average load 0.299621 LDB: TIME 7423.92 LOAD: AVG 0.299621 MAX 0.326452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7423.92 LOAD: AVG 0.299621 MAX 0.326452 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7423.92 LOAD: AVG 0.299621 MAX 0.317361 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7423.92 LDB: =============== DONE WITH MIGRATION ================ 7423.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 41989500 -114.58 -205.471 -213.745 -205.471 275.61 -8.15449 -213.745 -8.15449 638.976 GPRESSURE: 41989500 -148.527 -80.0658 -82.526 -338.404 434.869 -140.846 -318.271 150.36 522.995 PRESSAVG: 41989500 32.5311 -14.4976 7.98291 -14.4976 -41.3385 -35.38 7.98291 -35.38 -9.30134 GPRESSAVG: 41989500 33.6831 -13.8271 8.0783 -17.5173 -41.1179 -34.6461 6.77762 -37.03 -8.47905 TIMING: 41989500 CPU: 7423.42, 0.00901602/step Wall: 7423.42, 0.00901602/step, 20.0619 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41989500 1898.0082 10281.1172 6853.6060 77.7117 -67557.5485 -672.4986 0.0000 0.0000 21862.8847 -27256.7193 308.9555 -49119.6040 -27083.6938 310.0071 266.6688 269.7787 311154.6683 -6.0362 -5.3046 WRITING COORDINATES TO DCD FILE AT STEP 41990000 WRITING COORDINATES TO RESTART FILE AT STEP 41990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41990000 -470.297 -252.495 -211.076 -252.495 41.804 545.78 -211.076 545.78 -18.967 GPRESSURE: 41990000 -342.876 -91.809 -96.6705 -207.619 -16.89 429.398 -366.038 286.969 -54.302 PRESSAVG: 41990000 -12.0379 -5.77885 -38.2242 -5.77885 15.9052 30.6572 -38.2242 30.6572 1.57255 GPRESSAVG: 41990000 -11.6844 -5.92122 -39.103 -7.37678 15.7903 32.6019 -36.2314 31.2895 2.57166 TIMING: 41990000 CPU: 7427.91, 0.00898671/step Wall: 7427.91, 0.00898671/step, 19.9954 hours remaining, 3689.937500 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: 41990000 1851.2493 10356.3906 6845.2492 88.5737 -67523.9795 -739.5187 0.0000 0.0000 22029.6451 -27092.3902 311.3120 -49122.0353 -26919.3246 310.4717 -149.1532 -138.0227 310246.6595 1.8133 2.2258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41990000 PRESSURE: 41990500 451.447 -256.712 -231.793 -256.712 231.677 43.692 -231.793 43.692 -238.921 GPRESSURE: 41990500 705.301 -238.858 -173.201 -208.782 21.4769 -33.1071 -294.942 -24.833 -238.63 PRESSAVG: 41990500 5.66784 -0.481797 -37.1837 -0.481797 -7.68007 42.9905 -37.1837 42.9905 -0.502238 GPRESSAVG: 41990500 6.38484 -0.56581 -38.6399 0.60348 -7.91729 42.6948 -37.7264 40.9466 -1.10261 TIMING: 41990500 CPU: 7432.41, 0.00899597/step Wall: 7432.41, 0.00899597/step, 20.0148 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41990500 1876.6474 10386.6431 6900.6166 97.6418 -67816.4163 -468.0954 0.0000 0.0000 21947.4710 -27075.4920 310.1508 -49022.9630 -26909.4335 310.6182 148.0675 162.7159 311671.7111 -0.8382 -0.8784 LDB: ============= START OF LOAD BALANCING ============== 7437.97 LDB: ============== END OF LOAD BALANCING =============== 7437.97 LDB: =============== DONE WITH MIGRATION ================ 7437.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7438.33 LDB: Largest compute 100 load 0.037707 is 12.5% of average load 0.301177 LDB: Average compute 0.011323 is 3.8% of average load 0.301177 LDB: TIME 7438.34 LOAD: AVG 0.301177 MAX 0.327551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7438.34 LOAD: AVG 0.301177 MAX 0.327551 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7438.34 LOAD: AVG 0.301177 MAX 0.319197 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7438.34 LDB: =============== DONE WITH MIGRATION ================ 7438.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 41991000 -344.037 129.994 -69.765 129.994 -215.336 101.586 -69.765 101.586 159.265 GPRESSURE: 41991000 -214.907 97.5252 -80.0737 133.812 -89.1676 140.237 -48.5266 172.138 37.1214 PRESSAVG: 41991000 37.2997 16.3945 -15.3625 16.3945 -2.29983 12.3319 -15.3625 12.3319 -26.9443 GPRESSAVG: 41991000 36.0701 15.9598 -15.6183 16.4821 -1.76666 13.1437 -16.9307 10.7931 -26.8707 TIMING: 41991000 CPU: 7436.94, 0.00905961/step Wall: 7436.94, 0.00905961/step, 20.1551 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41991000 1824.4672 10354.0719 6879.0994 88.7594 -67590.8903 -787.8388 0.0000 0.0000 21988.1242 -27244.2070 310.7253 -49232.3312 -27072.2036 311.2033 -133.3693 -88.9846 310838.9447 2.6852 2.4776 PRESSURE: 41991500 -99.6994 193.9 -429.736 193.9 -317.254 -109.877 -429.736 -109.877 -148.972 GPRESSURE: 41991500 -21.3309 247.701 -337.511 168.086 -311.874 -176.198 -275.82 -147.553 -153.951 PRESSAVG: 41991500 28.7381 -72.5355 42.1084 -72.5355 -31.5655 -64.8418 42.1084 -64.8418 -22.413 GPRESSAVG: 41991500 29.8601 -75.6434 44.825 -74.2164 -30.5548 -65.9282 42.89 -63.3378 -23.4098 TIMING: 41991500 CPU: 7441.45, 0.0090112/step Wall: 7441.45, 0.0090112/step, 20.0462 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41991500 1866.9378 10208.2356 6890.5309 78.6996 -67640.5374 -673.1909 0.0000 0.0000 22128.0677 -27141.2568 312.7029 -49269.3245 -26962.0089 309.7824 -188.6417 -162.3852 310166.4084 -8.4134 -8.0348 PRESSURE: 41992000 -113.345 -245.254 85.1036 -245.254 -187.366 -334.231 85.1036 -334.231 -217.662 GPRESSURE: 41992000 -104.613 -124.233 77.0804 -264.826 -296.698 -478.181 57.4744 -310.236 -27.8975 PRESSAVG: 41992000 26.877 -23.9942 19.3502 -23.9942 -49.011 -37.2859 19.3502 -37.2859 19.3689 GPRESSAVG: 41992000 26.5985 -23.894 17.561 -24.4965 -51.7313 -34.0273 18.6263 -37.3295 20.5286 TIMING: 41992000 CPU: 7445.93, 0.00897433/step Wall: 7445.93, 0.00897433/step, 19.9629 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41992000 1883.2593 10340.9050 6846.8324 85.1843 -67572.4649 -840.7718 0.0000 0.0000 22011.2100 -27245.8457 311.0515 -49257.0557 -27068.1827 311.0250 -172.7909 -143.0695 310893.2478 -0.9217 -1.5347 PRESSURE: 41992500 481.167 144.009 155.159 144.009 -456.748 458.031 155.159 458.031 1142.63 GPRESSURE: 41992500 635.659 251.192 77.5184 38.8105 -368.877 266.538 120.65 389.118 946.169 PRESSAVG: 41992500 27.6872 -57.5044 35.8926 -57.5044 -31.9218 33.7756 35.8926 33.7756 8.41981 GPRESSAVG: 41992500 28.4229 -57.5861 37.6219 -57.0044 -32.127 32.816 38.6367 31.7251 6.8348 TIMING: 41992500 CPU: 7450.4, 0.00893334/step Wall: 7450.4, 0.00893334/step, 19.8705 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41992500 1827.1962 10258.1443 6819.8332 81.7868 -67692.0607 -401.3116 0.0000 0.0000 21928.1860 -27178.2258 309.8783 -49106.4118 -27005.7431 310.1680 389.0160 404.3172 311541.9093 1.3951 1.0436 LDB: ============= START OF LOAD BALANCING ============== 7452.35 LDB: ============== END OF LOAD BALANCING =============== 7452.35 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7452.35 LDB: ============= START OF LOAD BALANCING ============== 7452.71 LDB: Largest compute 2485 load 0.037481 is 12.5% of average load 0.299676 LDB: Average compute 0.011281 is 3.8% of average load 0.299676 LDB: TIME 7452.71 LOAD: AVG 0.299676 MAX 0.328185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7452.71 LOAD: AVG 0.299676 MAX 0.328185 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7452.71 LOAD: AVG 0.299676 MAX 0.317548 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7452.71 LDB: =============== DONE WITH MIGRATION ================ 7452.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 41993000 -437.658 37.4905 -201.834 37.4905 184.407 48.5923 -201.834 48.5923 103.127 GPRESSURE: 41993000 -198.195 -151.263 -160.295 -200.313 196.343 138.798 -189.549 91.9202 -36.4684 PRESSAVG: 41993000 72.9123 -96.7616 4.77465 -96.7616 -9.73993 -5.87959 4.77465 -5.87959 -3.8376 GPRESSAVG: 41993000 72.5761 -97.9192 3.5807 -96.2912 -9.0961 -6.38883 6.07417 -4.89477 -4.73758 TIMING: 41993000 CPU: 7454.89, 0.00897152/step Wall: 7454.89, 0.00897152/step, 19.9542 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41993000 1875.8158 10280.5246 6855.9112 74.7816 -67379.1402 -663.8645 0.0000 0.0000 21972.1170 -26983.8546 310.4991 -48955.9716 -26811.4355 310.1554 -50.0410 -12.7736 310310.2824 19.7783 19.5808 PRESSURE: 41993500 -70.3469 267.032 205.794 267.032 -498.299 308.047 205.794 308.047 -467.479 GPRESSURE: 41993500 -58.7589 501.334 234.129 316.619 -378.347 195.332 268.201 243.337 -467.378 PRESSAVG: 41993500 61.826 30.6862 16.7659 30.6862 -82.0886 27.929 16.7659 27.929 51.5572 GPRESSAVG: 41993500 59.5846 30.9616 15.9957 28.2033 -81.2072 28.4967 15.8934 28.8897 52.3728 TIMING: 41993500 CPU: 7459.37, 0.00897634/step Wall: 7459.37, 0.00897634/step, 19.9636 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41993500 1899.3526 10219.9999 6851.0306 78.5078 -67379.5165 -743.0103 0.0000 0.0000 21897.5609 -27176.0750 309.4455 -49073.6359 -26997.3290 310.4912 -345.3753 -301.4944 310089.0053 10.4315 10.2501 PRESSURE: 41994000 276.507 -28.296 -137.56 -28.296 -7.30964 59.9595 -137.56 59.9595 31.1761 GPRESSURE: 41994000 383.458 -94.447 -36.4077 -94.5139 28.431 8.73711 -78.2156 115.997 -47.9695 PRESSAVG: 41994000 87.457 -24.9188 21.9036 -24.9188 -78.2093 -36.3003 21.9036 -36.3003 25.3264 GPRESSAVG: 41994000 88.8609 -25.2436 23.3645 -24.1154 -78.801 -36.9377 21.9143 -37.4909 23.8335 TIMING: 41994000 CPU: 7463.91, 0.00906718/step Wall: 7463.91, 0.00906718/step, 20.1644 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41994000 1849.4947 10379.4618 6806.0653 86.4344 -67408.9054 -712.2601 0.0000 0.0000 21920.9374 -27078.7719 309.7758 -48999.7093 -26907.3886 311.1211 100.1245 121.3066 311477.8899 11.5247 11.2978 LDB: ============= START OF LOAD BALANCING ============== 7466.76 LDB: ============== END OF LOAD BALANCING =============== 7466.76 LDB: =============== DONE WITH MIGRATION ================ 7466.76 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7467.12 LDB: Largest compute 136 load 0.036405 is 12.1% of average load 0.301685 LDB: Average compute 0.011345 is 3.8% of average load 0.301685 LDB: TIME 7467.12 LOAD: AVG 0.301685 MAX 0.327222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7467.13 LOAD: AVG 0.301685 MAX 0.327222 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7467.13 LOAD: AVG 0.301685 MAX 0.31892 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7467.13 LDB: =============== DONE WITH MIGRATION ================ 7467.13 Info: useSync: 1 useProxySync: 0 PRESSURE: 41994500 9.50379 -195.539 237.654 -195.539 112.995 -330.106 237.654 -330.106 255.825 GPRESSURE: 41994500 57.0692 -188.856 -2.45416 -242.55 -39.1068 -361.108 248.789 -176.522 317.86 PRESSAVG: 41994500 54.4128 -21.3786 -16.8337 -21.3786 -8.01057 -32.6459 -16.8337 -32.6459 13.3276 GPRESSAVG: 41994500 53.7632 -21.8116 -20.3716 -22.1402 -9.0063 -33.1061 -16.1655 -32.8955 14.0971 TIMING: 41994500 CPU: 7468.43, 0.00904092/step Wall: 7468.43, 0.00904092/step, 20.1047 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41994500 1836.2389 10195.0754 6801.1059 91.6303 -67688.5370 -473.2580 0.0000 0.0000 22110.0530 -27127.6916 312.4483 -49237.7446 -26946.3024 311.2336 126.1080 111.9408 310823.6188 19.9100 19.6180 PRESSURE: 41995000 192.347 25.4294 127.714 25.4294 -184.785 -232.733 127.714 -232.733 1071.3 GPRESSURE: 41995000 184.094 174.664 211.523 -17.2112 -118.791 -98.8504 265.544 -163.971 1016.73 PRESSAVG: 41995000 29.4972 19.8911 -7.91285 19.8911 -52.4689 34.9171 -7.91285 34.9171 -0.130496 GPRESSAVG: 41995000 30.1652 20.9593 -8.53877 20.1699 -52.3076 35.4508 -6.8029 34.4415 0.490961 TIMING: 41995000 CPU: 7472.94, 0.00903158/step Wall: 7472.94, 0.00903158/step, 20.0827 hours remaining, 3689.937500 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: 41995000 1824.7778 10189.1396 6818.2425 79.5870 -67536.7610 -660.5395 0.0000 0.0000 22023.5764 -27261.9773 311.2263 -49285.5537 -27078.2857 310.4259 359.6196 360.6784 310343.0928 -7.7007 -7.2172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41995000 WRITING COORDINATES TO DCD FILE AT STEP 41995000 WRITING COORDINATES TO RESTART FILE AT STEP 41995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41995500 416.991 -12.1653 357.265 -12.1653 282.521 200.156 357.265 200.156 291.043 GPRESSURE: 41995500 321.407 0.0820245 404.856 30.2607 376.729 12.8214 363.643 263.407 308.385 PRESSAVG: 41995500 101.669 64.6837 16.2435 64.6837 -110.57 -43.8256 16.2435 -43.8256 10.2837 GPRESSAVG: 41995500 101.658 64.0716 16.6355 63.9788 -110.174 -44.6341 15.9524 -44.0741 10.3637 TIMING: 41995500 CPU: 7477.44, 0.00899886/step Wall: 7477.44, 0.00899886/step, 20.0087 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41995500 1897.0726 10112.0176 6893.0066 84.4233 -67714.3455 -569.9411 0.0000 0.0000 21863.3397 -27434.4268 308.9619 -49297.7665 -27266.1101 309.5466 330.1850 335.5072 310222.4286 0.4608 0.6162 LDB: ============= START OF LOAD BALANCING ============== 7481.19 LDB: ============== END OF LOAD BALANCING =============== 7481.19 LDB: =============== DONE WITH MIGRATION ================ 7481.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7481.55 LDB: Largest compute 2598 load 0.039192 is 13.0% of average load 0.301260 LDB: Average compute 0.011325 is 3.8% of average load 0.301260 LDB: TIME 7481.56 LOAD: AVG 0.30126 MAX 0.325303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7481.56 LOAD: AVG 0.30126 MAX 0.325303 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7481.56 LOAD: AVG 0.30126 MAX 0.318978 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7481.56 LDB: =============== DONE WITH MIGRATION ================ 7481.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 41996000 -470.339 -151.97 -121.233 -151.97 -201.777 -27.3553 -121.233 -27.3553 -247.44 GPRESSURE: 41996000 -351.168 -143.649 -92.3325 -100.289 -210.867 -52.9536 -134.776 -125.672 -249.678 PRESSAVG: 41996000 36.9151 13.5159 -26.3146 13.5159 -85.6866 -44.4982 -26.3146 -44.4982 25.974 GPRESSAVG: 41996000 38.001 13.4867 -28.4554 11.247 -87.5694 -44.4836 -25.6442 -44.5447 26.0264 TIMING: 41996000 CPU: 7481.93, 0.00897986/step Wall: 7481.93, 0.00897986/step, 19.9652 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41996000 1831.7575 10223.4862 6851.1787 91.5682 -67698.9251 -581.1447 0.0000 0.0000 21811.2198 -27470.8594 308.2254 -49282.0792 -27306.0405 309.7469 -306.5186 -270.5708 310248.4227 -7.5992 -7.8473 PRESSURE: 41996500 -26.6783 64.0569 323.316 64.0569 701.849 112.528 323.316 112.528 688.697 GPRESSURE: 41996500 87.6341 156.603 56.1141 159.596 564.749 -127.75 325.898 275.156 691.471 PRESSAVG: 41996500 84.9488 21.4693 6.84326 21.4693 -2.40682 28.6936 6.84326 28.6936 21.5574 GPRESSAVG: 41996500 84.8296 20.4697 6.33537 22.7975 -4.61741 28.4721 4.97952 26.6411 21.904 TIMING: 41996500 CPU: 7486.4, 0.00892896/step Wall: 7486.4, 0.00892896/step, 19.8508 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41996500 1856.5189 10348.0546 6836.1460 81.0368 -67713.4924 -588.7842 0.0000 0.0000 21848.4913 -27332.0291 308.7521 -49180.5203 -27170.1526 308.9907 454.6225 447.9511 310317.8853 34.6998 34.0388 PRESSURE: 41997000 -273.041 8.38878 32.2041 8.38878 -987.695 -154.206 32.2041 -154.206 114.364 GPRESSURE: 41997000 -300.884 -33.0653 -9.04866 71.8668 -799.239 -152.057 40.4596 -267.042 -26.0957 PRESSAVG: 41997000 64.1271 -68.254 37.5458 -68.254 -30.4888 -43.8199 37.5458 -43.8199 9.36278 GPRESSAVG: 41997000 65.4551 -69.9105 37.0208 -69.8457 -29.1836 -43.0817 37.1748 -41.6295 8.6693 TIMING: 41997000 CPU: 7490.9, 0.00900373/step Wall: 7490.9, 0.00900373/step, 20.0158 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41997000 1857.2971 10279.0396 6871.4472 89.6139 -67605.8701 -839.9386 0.0000 0.0000 21932.4484 -27415.9625 309.9385 -49348.4109 -27237.6623 309.0631 -382.1242 -375.4064 310423.7589 14.3337 14.9803 LDB: ============= START OF LOAD BALANCING ============== 7495.54 LDB: ============== END OF LOAD BALANCING =============== 7495.54 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7495.54 LDB: ============= START OF LOAD BALANCING ============== 7495.9 LDB: Largest compute 2597 load 0.036762 is 12.2% of average load 0.302437 LDB: Average compute 0.011373 is 3.8% of average load 0.302437 LDB: TIME 7495.9 LOAD: AVG 0.302437 MAX 0.325966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7495.9 LOAD: AVG 0.302437 MAX 0.325966 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7495.91 LOAD: AVG 0.302437 MAX 0.320413 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7495.91 LDB: =============== DONE WITH MIGRATION ================ 7495.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 41997500 9.00417 206.972 30.006 206.972 407.415 -315.153 30.006 -315.153 -942.641 GPRESSURE: 41997500 61.7834 62.2417 31.3328 2.78059 352.687 -256.619 91.3018 -129.363 -844.344 PRESSAVG: 41997500 116.805 18.1922 11.2311 18.1922 -12.2753 -18.5032 11.2311 -18.5032 -26.5156 GPRESSAVG: 41997500 115.437 18.7764 9.67445 20.272 -13.3869 -19.9567 12.5678 -16.5287 -25.0801 TIMING: 41997500 CPU: 7495.4, 0.00900852/step Wall: 7495.4, 0.00900852/step, 20.0252 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41997500 1882.6754 10285.7209 6859.0428 82.8213 -67518.3077 -870.6007 0.0000 0.0000 21756.3451 -27522.3028 307.4499 -49278.6479 -27356.4327 309.3330 -175.4073 -143.2915 311148.3008 26.0048 25.6567 PRESSURE: 41998000 -140.656 -148.42 254.144 -148.42 -642.144 -478.092 254.144 -478.092 -133.992 GPRESSURE: 41998000 -322.548 -187.049 163.05 -239.423 -464.867 -368.177 155.136 -578.783 -88.4117 PRESSAVG: 41998000 -59.9158 57.6266 -21.6956 57.6266 22.0609 16.5902 -21.6956 16.5902 -17.2156 GPRESSAVG: 41998000 -60.4483 56.8785 -21.2301 57.6159 20.2679 16.2228 -22.193 16.2982 -18.2887 TIMING: 41998000 CPU: 7499.86, 0.00891702/step Wall: 7499.86, 0.00891702/step, 19.8206 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41998000 1859.3476 10437.4769 6846.3024 79.6334 -67903.5498 -536.7114 0.0000 0.0000 21920.2040 -27297.2968 309.7655 -49217.5008 -27133.2529 308.5839 -305.5974 -291.9422 310687.0180 -18.3568 -19.4897 PRESSURE: 41998500 82.1482 324.674 -104.42 324.674 47.0599 338.685 -104.42 338.685 -557.778 GPRESSURE: 41998500 129.071 407.144 -179.455 253.214 44.7593 218.24 5.85932 75.2476 -510.105 PRESSAVG: 41998500 57.6857 58.6475 4.37916 58.6475 -48.6512 12.9512 4.37916 12.9512 14.3598 GPRESSAVG: 41998500 57.8849 58.5023 5.41583 60.5785 -46.4707 12.3711 5.40507 13.6281 14.8939 TIMING: 41998500 CPU: 7504.31, 0.00889473/step Wall: 7504.31, 0.00889473/step, 19.7698 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41998500 1884.8404 10427.5506 6875.8637 79.5380 -68184.7947 -478.3318 0.0000 0.0000 21905.0371 -27490.2967 309.5511 -49395.3338 -27321.8809 309.3985 -142.8566 -112.0914 309261.1463 7.7981 8.7694 LDB: ============= START OF LOAD BALANCING ============== 7509.83 LDB: ============== END OF LOAD BALANCING =============== 7509.83 LDB: =============== DONE WITH MIGRATION ================ 7509.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7510.19 LDB: Largest compute 130 load 0.037713 is 12.5% of average load 0.301969 LDB: Average compute 0.011373 is 3.8% of average load 0.301969 LDB: TIME 7510.19 LOAD: AVG 0.301969 MAX 0.331802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7510.2 LOAD: AVG 0.301969 MAX 0.331802 PROXIES: TOTAL 1105 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7510.2 LOAD: AVG 0.301969 MAX 0.31873 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7510.2 LDB: =============== DONE WITH MIGRATION ================ 7510.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 41999000 86.63 -31.7447 -87.7728 -31.7447 -106.819 203.395 -87.7728 203.395 -550.45 GPRESSURE: 41999000 6.83986 -99.5251 -131.864 -38.6933 -22.4191 283.458 -196.534 183.313 -520.15 PRESSAVG: 41999000 44.2413 19.7813 -10.7774 19.7813 -36.7975 -2.31748 -10.7774 -2.31748 -14.4435 GPRESSAVG: 41999000 43.8304 17.5192 -10.1236 16.8332 -36.0963 -2.91134 -12.6261 -1.3718 -15.6099 TIMING: 41999000 CPU: 7508.8, 0.00897147/step Wall: 7508.8, 0.00897146/step, 19.9391 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41999000 1985.9993 10302.8210 6864.7027 86.3839 -67669.7945 -853.7926 0.0000 0.0000 21705.1798 -27578.5003 306.7269 -49283.6801 -27405.6822 309.7896 -190.2129 -178.5764 310056.5108 -2.3332 -2.6253 PRESSURE: 41999500 263.096 -228.26 90.1941 -228.26 58.0377 -205.098 90.1941 -205.098 -125.538 GPRESSURE: 41999500 338.728 -343.915 1.38207 -370.623 119.714 -162.881 -22.7821 7.51336 -213.417 PRESSAVG: 41999500 -19.5241 -16.8041 51.5402 -16.8041 42.1214 -0.352897 51.5402 -0.352897 6.18029 GPRESSAVG: 41999500 -17.2732 -17.4468 52.3303 -18.4477 39.7792 1.54736 52.237 -1.15123 5.60208 TIMING: 41999500 CPU: 7513.3, 0.00900283/step Wall: 7513.3, 0.00900283/step, 20.0075 hours remaining, 3689.937500 MB of memory in use. ENERGY: 41999500 1881.6076 10486.6344 6816.8482 79.3718 -68103.3250 -339.7204 0.0000 0.0000 21733.1600 -27445.4236 307.1223 -49178.5836 -27278.8884 309.4854 65.1988 81.6751 311045.9517 9.5925 9.3694 WRITING COORDINATES TO DCD FILE AT STEP 42000000 WRITING COORDINATES TO RESTART FILE AT STEP 42000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42000000 115.263 -181.186 331.931 -181.186 -425.732 -314.395 331.931 -314.395 -241.933 GPRESSURE: 42000000 24.7645 -183.429 101.07 -75.9986 -211.637 -278.139 245.761 -203.319 -243.681 PRESSAVG: 42000000 0.0779299 36.4366 1.24957 36.4366 -45.0531 -52.7555 1.24957 -52.7555 -17.398 GPRESSAVG: 42000000 -1.18089 36.8819 2.41477 39.5778 -42.9386 -55.9694 0.132079 -53.3504 -17.2878 TIMING: 42000000 CPU: 7517.82, 0.0090484/step Wall: 7517.82, 0.0090484/step, 20.1076 hours remaining, 3689.937500 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: 42000000 1841.4075 10360.3097 6893.5699 79.6746 -67773.6644 -745.0123 0.0000 0.0000 21827.2487 -27516.4662 308.4519 -49343.7149 -27339.3577 309.9140 -184.1341 -143.5180 308645.4976 -20.7911 -20.4691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000000 WRITING VELOCITIES TO RESTART FILE AT STEP 42000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42000500 195.207 490.534 31.5928 490.534 -306.567 -542.254 31.5928 -542.254 331.061 GPRESSURE: 42000500 152.885 369.409 299.622 449.603 -272.632 -402.308 39.9042 -498.891 448.827 PRESSAVG: 42000500 19.2902 30.8598 49.2078 30.8598 -10.8315 -22.9472 49.2078 -22.9472 8.47795 GPRESSAVG: 42000500 19.6689 28.6993 49.849 32.3045 -12.4166 -21.2854 50.2232 -19.9627 7.68232 TIMING: 42000500 CPU: 7522.38, 0.00910874/step Wall: 7522.38, 0.00910874/step, 20.2404 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42000500 1893.0123 10324.0406 6853.7363 92.1653 -67826.9373 -526.1203 0.0000 0.0000 21906.2749 -27283.8283 309.5686 -49190.1032 -27114.0671 309.8649 73.2340 109.6934 312089.1130 5.6455 4.9782 LDB: ============= START OF LOAD BALANCING ============== 7524.32 LDB: ============== END OF LOAD BALANCING =============== 7524.32 LDB: =============== DONE WITH MIGRATION ================ 7524.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7524.68 LDB: Largest compute 2505 load 0.038551 is 12.8% of average load 0.300788 LDB: Average compute 0.011351 is 3.8% of average load 0.300788 LDB: TIME 7524.68 LOAD: AVG 0.300788 MAX 0.32858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7524.68 LOAD: AVG 0.300788 MAX 0.32858 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7524.69 LOAD: AVG 0.300788 MAX 0.318372 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7524.69 LDB: =============== DONE WITH MIGRATION ================ 7524.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 42001000 491.656 305.701 -2.73027 305.701 -538.169 -144.394 -2.73027 -144.394 -421.065 GPRESSURE: 42001000 398.35 45.4579 159.518 246.456 -406.2 -254.466 50.6369 -123.311 -403.092 PRESSAVG: 42001000 49.0569 -15.8783 -16.8187 -15.8783 -23.664 -35.2859 -16.8187 -35.2859 -10.3987 GPRESSAVG: 42001000 51.2771 -17.2448 -15.3208 -15.185 -25.9523 -36.0235 -16.3125 -36.0856 -10.375 TIMING: 42001000 CPU: 7526.9, 0.0090522/step Wall: 7526.9, 0.0090522/step, 20.1135 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42001000 1883.0178 10342.5466 6817.7091 81.7626 -67775.4453 -548.8388 0.0000 0.0000 22069.8294 -27129.4186 311.8799 -49199.2479 -26951.2032 311.0959 -155.8596 -136.9808 311120.7766 4.9981 4.9832 PRESSURE: 42001500 623.005 190.325 -297.284 190.325 -250.516 -141.726 -297.284 -141.726 680.35 GPRESSURE: 42001500 730.324 277.936 -203.53 262.082 -236.561 -210.488 -272.028 11.0447 606.404 PRESSAVG: 42001500 18.2551 -11.9997 16.7496 -11.9997 -64.0597 2.62761 16.7496 2.62761 -28.6245 GPRESSAVG: 42001500 20.143 -12.047 16.1307 -11.8457 -62.4366 2.89118 16.9118 2.52438 -27.8881 TIMING: 42001500 CPU: 7531.44, 0.00907803/step Wall: 7531.44, 0.00907803/step, 20.1696 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42001500 1836.0440 10499.4997 6833.4175 104.1108 -67697.9308 -576.8093 0.0000 0.0000 22121.7420 -26879.9261 312.6135 -49001.6681 -26694.7413 313.1748 350.9462 366.7225 311452.4372 -24.8097 -23.3939 PRESSURE: 42002000 -300.384 -125.689 10.6135 -125.689 -357.234 -306.844 10.6135 -306.844 -556.328 GPRESSURE: 42002000 -350.351 -176.294 29.1489 -256.707 -191.35 -167.454 -68.7921 -410.938 -651.925 PRESSAVG: 42002000 112.192 5.32588 31.5407 5.32588 -87.3988 -9.79833 31.5407 -9.79833 28.0176 GPRESSAVG: 42002000 112.064 5.44419 30.8573 5.84322 -86.1493 -7.87855 33.7925 -10.5074 27.0703 TIMING: 42002000 CPU: 7535.96, 0.00904608/step Wall: 7535.96, 0.00904608/step, 20.0974 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42002000 1919.2241 10337.1803 6812.6074 79.3058 -67508.1998 -660.3221 0.0000 0.0000 22012.5138 -27007.6906 311.0699 -49020.2044 -26826.9617 312.0756 -404.6489 -397.8753 311713.6712 17.6035 17.6616 LDB: ============= START OF LOAD BALANCING ============== 7538.81 LDB: ============== END OF LOAD BALANCING =============== 7538.81 LDB: =============== DONE WITH MIGRATION ================ 7538.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7539.17 LDB: Largest compute 2500 load 0.037495 is 12.4% of average load 0.301442 LDB: Average compute 0.011330 is 3.8% of average load 0.301442 LDB: TIME 7539.18 LOAD: AVG 0.301442 MAX 0.330499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7539.18 LOAD: AVG 0.301442 MAX 0.330499 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7539.18 LOAD: AVG 0.301442 MAX 0.319518 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7539.18 LDB: =============== DONE WITH MIGRATION ================ 7539.19 Info: useSync: 1 useProxySync: 0 PRESSURE: 42002500 -268.27 -36.3428 -22.8857 -36.3428 497.995 -7.59879 -22.8857 -7.59879 467.198 GPRESSURE: 42002500 -78.6662 -111.285 69.9157 -197.183 443.633 34.2072 -13.0091 80.4509 373.85 PRESSAVG: 42002500 71.7434 34.4097 -29.2304 34.4097 -70.6194 82.154 -29.2304 82.154 -3.29546 GPRESSAVG: 42002500 72.5312 35.0283 -28.8682 33.909 -72.1353 80.5658 -29.4334 82.6672 -1.39453 TIMING: 42002500 CPU: 7540.5, 0.0090746/step Wall: 7540.5, 0.0090746/step, 20.1595 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42002500 1858.7615 10361.3056 6826.7256 80.0531 -67751.6087 -455.6098 0.0000 0.0000 21953.2009 -27127.1719 310.2318 -49080.3728 -26957.0920 310.5668 232.3078 246.2723 311150.1007 -0.7238 -0.3329 PRESSURE: 42003000 854.563 -239.654 -94.2656 -239.654 -128.873 221.314 -94.2656 221.314 -10.3915 GPRESSURE: 42003000 781.372 -81.2372 -209.866 -223.449 -34.6135 63.7908 -77.5325 80.1829 -7.92935 PRESSAVG: 42003000 30.834 4.43519 -31.3634 4.43519 -4.81586 2.02416 -31.3634 2.02416 -20.0724 GPRESSAVG: 42003000 29.3636 2.98251 -31.2551 8.20711 -2.95614 2.91203 -31.5106 2.63089 -21.1823 TIMING: 42003000 CPU: 7545.01, 0.009023/step Wall: 7545.01, 0.009023/step, 20.0436 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42003000 1862.8091 10381.0333 6887.8019 95.2110 -67459.0415 -618.3681 0.0000 0.0000 21747.0414 -27103.5129 307.3184 -48850.5542 -26922.2740 309.7065 238.4327 246.2764 311770.4154 1.9819 1.7417 PRESSURE: 42003500 437.272 -111.76 79.6434 -111.76 134.271 210.72 79.6434 210.72 55.8839 GPRESSURE: 42003500 438.799 -338.357 106.769 -29.1041 173.574 137.048 52.8679 299.944 -0.431838 PRESSAVG: 42003500 11.4836 28.9168 -2.31907 28.9168 -35.859 0.705454 -2.31907 0.705454 5.51585 GPRESSAVG: 42003500 10.6092 29.0387 -1.93937 27.2582 -35.2398 0.705891 0.330687 1.19655 5.12582 TIMING: 42003500 CPU: 7549.52, 0.00901674/step Wall: 7549.52, 0.00901674/step, 20.0284 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42003500 1866.7375 10225.3241 6852.7322 72.9949 -67733.8381 -709.5613 0.0000 0.0000 22016.9449 -27408.6658 311.1326 -49425.6108 -27225.5559 309.9092 209.1423 203.9803 309538.6857 -6.2865 -6.5016 LDB: ============= START OF LOAD BALANCING ============== 7553.26 LDB: ============== END OF LOAD BALANCING =============== 7553.26 LDB: =============== DONE WITH MIGRATION ================ 7553.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7553.62 LDB: Largest compute 2512 load 0.038081 is 12.6% of average load 0.301539 LDB: Average compute 0.011375 is 3.8% of average load 0.301539 LDB: TIME 7553.63 LOAD: AVG 0.301539 MAX 0.320894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7553.63 LOAD: AVG 0.301539 MAX 0.320894 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7553.63 LOAD: AVG 0.301539 MAX 0.319501 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7553.63 LDB: =============== DONE WITH MIGRATION ================ 7553.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 42004000 -215.769 47.7044 -71.2566 47.7044 -744.102 100.844 -71.2566 100.844 296.093 GPRESSURE: 42004000 -112.13 -48.8207 81.4986 -15.0291 -839.517 47.8678 81.061 161.676 289.092 PRESSAVG: 42004000 64.1856 57.7388 20.8282 57.7388 -107.265 6.90841 20.8282 6.90841 -2.11155 GPRESSAVG: 42004000 66.9292 59.4857 20.371 59.1931 -106.772 6.81512 22.1804 8.03659 -1.52333 TIMING: 42004000 CPU: 7554.03, 0.00901192/step Wall: 7554.03, 0.00901192/step, 20.0165 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42004000 1864.5758 10282.5943 6861.8975 74.0854 -67848.7023 -539.0902 0.0000 0.0000 21892.4717 -27412.1678 309.3736 -49304.6395 -27234.1863 309.0357 -221.2592 -220.8516 310911.1825 -15.0636 -13.7888 PRESSURE: 42004500 754.612 -91.4015 -185.685 -91.4015 564.781 79.0587 -185.685 79.0587 519.688 GPRESSURE: 42004500 877.68 -127.75 -332.827 28.4076 477.348 62.9072 -116.656 64.0699 560.105 PRESSAVG: 42004500 90.5393 39.309 25.4187 39.309 -51.5354 -18.3067 25.4187 -18.3067 8.68042 GPRESSAVG: 42004500 88.3711 38.7714 25.8589 40.2667 -51.8717 -18.0774 22.1116 -18.7087 7.26898 TIMING: 42004500 CPU: 7558.52, 0.0089772/step Wall: 7558.52, 0.0089772/step, 19.9381 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42004500 1796.3784 10236.4568 6824.4521 95.1584 -67776.4333 -484.2507 0.0000 0.0000 21978.3394 -27329.8988 310.5870 -49308.2383 -27156.4560 309.3950 613.0266 638.3778 310031.9090 15.8948 14.5895 PRESSURE: 42005000 -234.218 -112.694 -12.7157 -112.694 -88.8216 271.204 -12.7157 271.204 148.453 GPRESSURE: 42005000 -61.2731 -36.7175 94.855 -17.4797 -191.633 45.2676 -169.608 446.568 121.706 PRESSAVG: 42005000 44.5043 43.9913 50.4779 43.9913 10.7588 27.7527 50.4779 27.7527 38.6296 GPRESSAVG: 42005000 44.7803 44.9561 49.5473 42.6985 10.3221 30.2598 51.0116 26.5611 38.7416 TIMING: 42005000 CPU: 7563.03, 0.00902254/step Wall: 7563.03, 0.00902254/step, 20.0376 hours remaining, 3689.937500 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: 42005000 1876.7748 10368.2772 6938.5049 89.7013 -68016.3895 -326.4746 0.0000 0.0000 21971.6166 -27097.9894 310.4920 -49069.6060 -26921.5563 309.0454 -58.1953 -43.7335 310974.7140 31.2976 31.2814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42005000 WRITING COORDINATES TO DCD FILE AT STEP 42005000 WRITING COORDINATES TO RESTART FILE AT STEP 42005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42005000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7567.68 LDB: ============== END OF LOAD BALANCING =============== 7567.69 LDB: =============== DONE WITH MIGRATION ================ 7567.69 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7568.05 LDB: Largest compute 2505 load 0.037143 is 12.3% of average load 0.301551 LDB: Average compute 0.011341 is 3.8% of average load 0.301551 LDB: TIME 7568.05 LOAD: AVG 0.301551 MAX 0.323751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7568.05 LOAD: AVG 0.301551 MAX 0.323751 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7568.05 LOAD: AVG 0.301551 MAX 0.319587 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7568.06 LDB: =============== DONE WITH MIGRATION ================ 7568.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 42005500 91.8774 38.006 249.219 38.006 354.718 -133.592 249.219 -133.592 -209.553 GPRESSURE: 42005500 213.85 -94.6843 163.048 120.08 364.961 -6.6764 350.627 -27.1215 -289.986 PRESSAVG: 42005500 38.8699 51.1266 -10.9222 51.1266 -19.2626 -44.7414 -10.9222 -44.7414 -2.55064 GPRESSAVG: 42005500 36.8629 52.0444 -12.2961 51.0171 -18.9483 -43.2935 -12.2342 -44.3142 -3.0108 TIMING: 42005500 CPU: 7567.56, 0.00906813/step Wall: 7567.56, 0.00906813/step, 20.1375 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42005500 1817.1617 10345.2018 6900.7345 72.0275 -67710.0532 -588.6355 0.0000 0.0000 22001.7224 -27161.8407 310.9174 -49163.5631 -26986.9825 310.3524 79.0141 96.2750 311641.1899 5.6856 4.9679 PRESSURE: 42006000 50.903 592.093 75.1496 592.093 459.589 80.1145 75.1496 80.1145 378.828 GPRESSURE: 42006000 15.7621 595.081 15.2127 710.322 427.476 -3.81344 -1.20063 201.41 503.194 PRESSAVG: 42006000 70.5123 34.5722 39.2884 34.5722 -80.7969 -27.4768 39.2884 -27.4768 10.0518 GPRESSAVG: 42006000 69.309 33.9901 40.5519 32.8929 -83.1233 -27.1942 37.3934 -28.3188 9.81033 TIMING: 42006000 CPU: 7572.07, 0.00902024/step Wall: 7572.07, 0.00902025/step, 20.03 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42006000 1791.7656 10173.3853 6841.2563 83.7656 -67539.7720 -568.8392 0.0000 0.0000 21954.3620 -27264.0764 310.2482 -49218.4384 -27083.8114 309.2830 296.4400 315.4775 312241.3037 -0.0776 -1.3347 PRESSURE: 42006500 -149.9 257.388 142.023 257.388 -152.959 1.09372 142.023 1.09372 213.88 GPRESSURE: 42006500 -34.4535 105.3 202.497 219.078 34.5373 8.9843 86.8506 -89.9259 48.2628 PRESSAVG: 42006500 8.1024 47.8949 40.3033 47.8949 -21.1681 -26.0815 40.3033 -26.0815 -1.50797 GPRESSAVG: 42006500 8.90842 50.4233 38.2168 46.5144 -19.3389 -25.9664 39.6954 -24.714 -3.54584 TIMING: 42006500 CPU: 7576.59, 0.00904259/step Wall: 7576.59, 0.00904259/step, 20.0783 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42006500 1889.1923 10369.6482 6903.0645 75.5273 -67940.9655 -459.3448 0.0000 0.0000 22033.2619 -27129.6160 311.3631 -49162.8779 -26952.3521 310.0584 -29.6595 16.1156 311439.9912 -4.8579 -4.6588 LDB: ============= START OF LOAD BALANCING ============== 7582.15 LDB: ============== END OF LOAD BALANCING =============== 7582.15 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7582.16 LDB: ============= START OF LOAD BALANCING ============== 7582.52 LDB: Largest compute 100 load 0.036667 is 12.2% of average load 0.301438 LDB: Average compute 0.011337 is 3.8% of average load 0.301438 LDB: TIME 7582.52 LOAD: AVG 0.301438 MAX 0.327055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7582.52 LOAD: AVG 0.301438 MAX 0.327055 PROXIES: TOTAL 1104 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7582.52 LOAD: AVG 0.301438 MAX 0.319346 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7582.52 LDB: =============== DONE WITH MIGRATION ================ 7582.53 Info: useSync: 1 useProxySync: 0 PRESSURE: 42007000 241.352 -98.9868 -666.795 -98.9868 166.269 -259.539 -666.795 -259.539 350.868 GPRESSURE: 42007000 224.282 -61.1827 -466.276 120.819 170.669 -321.886 -628.373 -401.163 334.529 PRESSAVG: 42007000 -14.3041 -74.0873 30.4656 -74.0873 32.1694 -46.4634 30.4656 -46.4634 13.3077 GPRESSAVG: 42007000 -16.1673 -75.1028 29.8291 -72.7596 30.5471 -47.4546 31.3296 -45.5427 13.5765 TIMING: 42007000 CPU: 7581.12, 0.00906531/step Wall: 7581.12, 0.00906531/step, 20.1275 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42007000 1911.5056 10462.2868 6850.2871 94.2112 -67874.3047 -550.7328 0.0000 0.0000 21990.8622 -27115.8847 310.7640 -49106.7469 -26944.7596 310.9469 252.8296 243.1604 311028.3823 10.3910 9.3188 PRESSURE: 42007500 200.588 -293.332 -249.954 -293.332 695.385 199.743 -249.954 199.743 538.002 GPRESSURE: 42007500 218.606 -346.148 -225.592 -93.0109 705.082 194.332 -395.696 140.937 577.239 PRESSAVG: 42007500 52.8453 58.4544 -40.4212 58.4544 -12.1924 -32.8432 -40.4212 -32.8432 6.33838 GPRESSAVG: 42007500 51.9626 57.669 -41.7074 59.8563 -10.2888 -33.0397 -41.5057 -32.8862 5.74199 TIMING: 42007500 CPU: 7585.63, 0.00901744/step Wall: 7585.63, 0.00901744/step, 20.02 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42007500 1850.4763 10321.1065 6850.3154 88.0985 -67709.8619 -580.1772 0.0000 0.0000 22162.4965 -27017.5459 313.1894 -49180.0424 -26839.8180 312.3377 477.9919 500.3093 310104.3770 15.6638 15.8053 PRESSURE: 42008000 -165.761 308.534 419.879 308.534 197.417 -304.396 419.879 -304.396 -92.3083 GPRESSURE: 42008000 -85.7724 235.732 424.563 155.775 191.305 -323.231 467.406 -181.664 -71.5299 PRESSAVG: 42008000 -8.6976 -56.7335 14.5344 -56.7335 18.058 -5.63569 14.5344 -5.63569 4.0736 GPRESSAVG: 42008000 -5.61273 -58.2725 15.0869 -55.9201 17.103 -6.14802 14.6492 -5.6535 6.0728 TIMING: 42008000 CPU: 7590.14, 0.00901879/step Wall: 7590.14, 0.00901879/step, 20.0217 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42008000 1857.2197 10304.7226 6881.3618 70.6757 -67689.2658 -635.1945 0.0000 0.0000 21966.1124 -27244.3681 310.4142 -49210.4806 -27079.6886 311.2333 -20.2174 11.3343 310876.1276 4.4780 5.8544 PRESSURE: 42008500 418.863 61.1986 -114.805 61.1986 41.9982 208.418 -114.805 208.418 725.904 GPRESSURE: 42008500 335.637 56.0514 -17.0362 222.871 116.464 110.006 124.713 100.516 801.657 PRESSAVG: 42008500 -18.4401 2.39397 26.0284 2.39397 36.4152 27.3429 26.0284 27.3429 19.8695 GPRESSAVG: 42008500 -19.5687 4.72894 26.7664 1.99655 37.3245 25.0826 26.6706 28.1878 18.1902 TIMING: 42008500 CPU: 7594.65, 0.00901543/step Wall: 7594.65, 0.00901542/step, 20.013 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42008500 1896.8569 10212.8917 6872.2164 86.4191 -67956.1715 -585.0819 0.0000 0.0000 21912.1548 -27560.7146 309.6517 -49472.8694 -27397.3627 309.9491 395.5887 417.9196 309539.5041 12.6149 11.9820 LDB: ============= START OF LOAD BALANCING ============== 7596.6 LDB: ============== END OF LOAD BALANCING =============== 7596.6 LDB: =============== DONE WITH MIGRATION ================ 7596.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7596.96 LDB: Largest compute 2597 load 0.040504 is 13.4% of average load 0.301795 LDB: Average compute 0.011396 is 3.8% of average load 0.301795 LDB: TIME 7596.96 LOAD: AVG 0.301795 MAX 0.324451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7596.97 LOAD: AVG 0.301795 MAX 0.324451 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7596.97 LOAD: AVG 0.301795 MAX 0.319871 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7596.97 LDB: =============== DONE WITH MIGRATION ================ 7596.97 Info: useSync: 1 useProxySync: 0 PRESSURE: 42009000 -670.468 -227.222 107.251 -227.222 -141.531 -151.933 107.251 -151.933 1.03 GPRESSURE: 42009000 -770.692 -56.5588 50.4942 -298.519 -36.0937 -166.575 250.67 -124.707 23.5841 PRESSAVG: 42009000 -78.8494 14.3578 16.2418 14.3578 79.6923 -22.0368 16.2418 -22.0368 48.2318 GPRESSAVG: 42009000 -79.2055 12.5169 17.3031 14.3938 79.8124 -20.9508 15.5649 -23.8565 46.7184 TIMING: 42009000 CPU: 7599.19, 0.00908755/step Wall: 7599.19, 0.00908755/step, 20.1718 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42009000 1840.4184 10311.2369 6813.2479 80.7412 -68022.9328 -602.8768 0.0000 0.0000 21926.9503 -27653.2148 309.8608 -49580.1651 -27480.2325 309.2897 -270.3230 -261.0673 310434.8487 16.3582 15.7751 PRESSURE: 42009500 -151.733 -212.909 -195.895 -212.909 233.202 -46.6487 -195.895 -46.6487 91.3315 GPRESSURE: 42009500 -144.482 -220.194 -157.573 -193.935 150.511 -51.4482 -136.164 145.319 239.869 PRESSAVG: 42009500 -20.7057 19.3271 19.7633 19.3271 113.793 -29.6851 19.7633 -29.6851 -18.0433 GPRESSAVG: 42009500 -19.2777 20.2461 17.814 20.9561 114.185 -32.055 19.5368 -27.2631 -17.4653 TIMING: 42009500 CPU: 7603.69, 0.00898811/step Wall: 7603.69, 0.00898811/step, 19.9499 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42009500 1867.7916 10345.0702 6841.2644 67.6928 -67845.4750 -629.3304 0.0000 0.0000 21842.3528 -27510.6338 308.6653 -49352.9865 -27339.9990 308.7420 57.6002 81.9660 311744.4225 25.0145 25.8140 WRITING COORDINATES TO DCD FILE AT STEP 42010000 WRITING COORDINATES TO RESTART FILE AT STEP 42010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42010000 -654.774 10.0088 261.806 10.0088 384.793 -194.936 261.806 -194.936 -626.808 GPRESSURE: 42010000 -736.345 42.7986 258.005 11.9345 411.708 -204.46 169.696 -348.214 -531.405 PRESSAVG: 42010000 6.41934 106.561 34.6018 106.561 -35.2719 -62.4536 34.6018 -62.4536 12.9549 GPRESSAVG: 42010000 6.09941 104.118 33.7428 104.768 -35.646 -65.5142 35.0973 -63.6201 12.2925 TIMING: 42010000 CPU: 7608.23, 0.00908227/step Wall: 7608.23, 0.00908227/step, 20.1576 hours remaining, 3689.937500 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: 42010000 1832.4576 10295.0127 6821.6506 84.5286 -68069.2302 -691.5383 0.0000 0.0000 21950.0512 -27777.0678 310.1873 -49727.1191 -27606.3176 308.8226 -298.9297 -285.3474 309485.3459 -5.2992 -5.7514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42010000 LDB: ============= START OF LOAD BALANCING ============== 7611.08 LDB: ============== END OF LOAD BALANCING =============== 7611.08 LDB: =============== DONE WITH MIGRATION ================ 7611.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7611.44 LDB: Largest compute 2511 load 0.038111 is 12.7% of average load 0.301184 LDB: Average compute 0.011339 is 3.8% of average load 0.301184 LDB: TIME 7611.44 LOAD: AVG 0.301184 MAX 0.331634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7611.44 LOAD: AVG 0.301184 MAX 0.331634 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7611.44 LOAD: AVG 0.301184 MAX 0.31873 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7611.45 LDB: =============== DONE WITH MIGRATION ================ 7611.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 42010500 -346.817 -244.867 -99.3259 -244.867 -113.748 338.666 -99.3259 338.666 -551.506 GPRESSURE: 42010500 -182.694 -168.164 101.584 -215.435 -270.005 64.3635 -48.9388 133.507 -479.26 PRESSAVG: 42010500 -83.6791 16.5518 17.1115 16.5518 36.1765 -60.9581 17.1115 -60.9581 -39.9511 GPRESSAVG: 42010500 -83.7955 16.8655 18.9618 18.655 36.7211 -60.5565 16.9527 -60.0214 -38.7794 TIMING: 42010500 CPU: 7612.75, 0.00904777/step Wall: 7612.75, 0.00904777/step, 20.0798 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42010500 1898.1974 10398.5365 6866.7472 97.1346 -67923.2060 -619.7954 0.0000 0.0000 21901.5334 -27380.8523 309.5016 -49282.3858 -27215.5652 309.2201 -337.3571 -310.6529 310820.5615 -29.1512 -28.6179 PRESSURE: 42011000 507.717 291.039 184.682 291.039 -117.574 226.798 184.682 226.798 315.977 GPRESSURE: 42011000 328.251 319.407 -11.0237 165.482 100.965 347.444 367.814 332.716 397.315 PRESSAVG: 42011000 8.0081 5.17095 21.1672 5.17095 31.2509 16.1788 21.1672 16.1788 -18.0394 GPRESSAVG: 42011000 9.53995 3.36089 21.2972 3.55584 32.1229 16.2126 20.9954 18.1366 -16.8768 TIMING: 42011000 CPU: 7617.25, 0.00899685/step Wall: 7617.25, 0.00899685/step, 19.9655 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42011000 1847.4853 10258.5278 6854.7821 84.0814 -67757.1316 -512.3916 0.0000 0.0000 21923.0219 -27301.6246 309.8053 -49224.6465 -27136.3467 311.3211 235.3732 275.5102 310308.7413 7.0732 8.2620 PRESSURE: 42011500 -837.068 29.4536 53.1202 29.4536 -673.501 -134.805 53.1202 -134.805 -479.037 GPRESSURE: 42011500 -681.421 44.7798 33.2903 -1.539 -833.045 63.6601 125.997 -364.759 -406.932 PRESSAVG: 42011500 -69.1829 -20.8821 25.9918 -20.8821 19.0272 8.70943 25.9918 8.70943 2.06533 GPRESSAVG: 42011500 -71.2796 -21.387 24.5072 -22.0628 18.3437 9.14031 23.9332 7.73662 2.11321 TIMING: 42011500 CPU: 7621.73, 0.00894898/step Wall: 7621.73, 0.00894898/step, 19.858 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42011500 1914.6795 10307.7958 6824.6710 90.2669 -67458.9568 -859.7083 0.0000 0.0000 22042.1361 -27139.1158 311.4886 -49181.2519 -26957.4300 310.8028 -663.2018 -640.4660 313201.6539 -16.0301 -16.9409 LDB: ============= START OF LOAD BALANCING ============== 7625.47 LDB: ============== END OF LOAD BALANCING =============== 7625.47 LDB: =============== DONE WITH MIGRATION ================ 7625.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7625.83 LDB: Largest compute 2597 load 0.038268 is 12.7% of average load 0.300761 LDB: Average compute 0.011335 is 3.8% of average load 0.300761 LDB: TIME 7625.83 LOAD: AVG 0.300761 MAX 0.337198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7625.84 LOAD: AVG 0.300761 MAX 0.337198 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7625.84 LOAD: AVG 0.300761 MAX 0.31844 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7625.84 LDB: =============== DONE WITH MIGRATION ================ 7625.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 42012000 636.075 119.191 33.9376 119.191 319.235 -431.378 33.9376 -431.378 719.714 GPRESSURE: 42012000 769.708 -82.6745 83.6028 141.586 325.08 -213.79 -105.206 -474.1 703.019 PRESSAVG: 42012000 39.704 40.1043 44.8722 40.1043 -1.07261 -65.3855 44.8722 -65.3855 9.92197 GPRESSAVG: 42012000 39.3099 40.7712 45.5013 39.6968 0.349731 -66.516 43.6709 -64.0643 8.37806 TIMING: 42012000 CPU: 7626.23, 0.00901456/step Wall: 7626.23, 0.00901456/step, 20.0023 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42012000 1802.4245 10299.0962 6851.3860 84.6773 -67562.0084 -594.0084 0.0000 0.0000 21820.5528 -27297.8799 308.3572 -49118.4327 -27138.2514 311.4101 558.3412 599.2691 310950.6944 16.1845 16.0126 PRESSURE: 42012500 -1037.58 80.8654 -511.128 80.8654 173.487 168.607 -511.128 168.607 -301.272 GPRESSURE: 42012500 -839.012 275.035 -436.004 375.1 -108.198 224.068 -646.969 393.891 -215.172 PRESSAVG: 42012500 8.34204 31.4826 24.3324 31.4826 -64.2046 5.11022 24.3324 5.11022 -5.77495 GPRESSAVG: 42012500 8.20525 32.3685 24.5415 30.9331 -66.6187 4.92457 22.6994 2.47667 -4.56437 TIMING: 42012500 CPU: 7630.71, 0.00894298/step Wall: 7630.71, 0.00894298/step, 19.8422 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42012500 1908.5896 10365.5007 6863.7185 80.4206 -67769.6074 -789.3861 0.0000 0.0000 21992.7798 -27347.9843 310.7911 -49340.7642 -27176.4023 309.6652 -388.4552 -387.4608 310314.4129 -20.5458 -20.9926 PRESSURE: 42013000 -805.825 -148.671 -206.406 -148.671 -450.244 203.544 -206.406 203.544 158.804 GPRESSURE: 42013000 -704.259 155.172 -452.307 -52.2725 -539.091 66.0153 46.4926 335.442 151.554 PRESSAVG: 42013000 21.9341 -26.0403 40.1763 -26.0403 14.2033 23.7036 40.1763 23.7036 28.5825 GPRESSAVG: 42013000 20.9292 -25.9477 40.7337 -25.3253 13.3899 25.0183 41.3221 23.4002 28.1757 TIMING: 42013000 CPU: 7635.19, 0.00896922/step Wall: 7635.19, 0.00896922/step, 19.8992 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42013000 1910.4898 10404.3328 6868.8854 66.3288 -67732.4389 -561.2128 0.0000 0.0000 21887.5607 -27156.0543 309.3042 -49043.6150 -26985.2468 310.8947 -365.7555 -363.9323 312639.4210 21.5733 20.8316 LDB: ============= START OF LOAD BALANCING ============== 7639.84 LDB: ============== END OF LOAD BALANCING =============== 7639.84 LDB: =============== DONE WITH MIGRATION ================ 7639.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7640.2 LDB: Largest compute 2597 load 0.041075 is 13.6% of average load 0.301282 LDB: Average compute 0.011365 is 3.8% of average load 0.301282 LDB: TIME 7640.2 LOAD: AVG 0.301282 MAX 0.327785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7640.2 LOAD: AVG 0.301282 MAX 0.327785 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7640.2 LOAD: AVG 0.301282 MAX 0.319113 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7640.21 LDB: =============== DONE WITH MIGRATION ================ 7640.21 Info: useSync: 1 useProxySync: 0 PRESSURE: 42013500 -255.929 202.141 -10.495 202.141 323.003 -385.748 -10.495 -385.748 -68.3358 GPRESSURE: 42013500 -252.204 305.909 43.2466 239.062 434.039 -558.096 28.7342 -427.281 -154.501 PRESSAVG: 42013500 -45.4437 7.71501 42.3013 7.71501 58.3519 36.1984 42.3013 36.1984 -34.8947 GPRESSAVG: 42013500 -45.3619 8.08078 44.9303 6.17703 58.4896 34.9935 42.4099 34.6581 -34.8059 TIMING: 42013500 CPU: 7639.7, 0.00902044/step Wall: 7639.7, 0.00902044/step, 20.0116 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42013500 1889.0136 10376.2711 6861.2906 82.8559 -67628.7310 -669.7569 0.0000 0.0000 21840.3531 -27248.7036 308.6371 -49089.0567 -27074.2536 309.8681 -0.4206 9.1112 311820.9234 -7.3288 -7.2261 PRESSURE: 42014000 -551.588 146.142 488.288 146.142 -696.757 198.376 488.288 198.376 -264.678 GPRESSURE: 42014000 -403.548 122.881 397.887 153.911 -616.489 199.194 214.153 205.524 -392.339 PRESSAVG: 42014000 -92.2182 -16.7801 15.1693 -16.7801 42.7463 -3.36698 15.1693 -3.36698 -23.3471 GPRESSAVG: 42014000 -91.9682 -16.4471 15.0517 -16.4562 44.9844 -1.97211 13.1794 -3.59809 -23.13 TIMING: 42014000 CPU: 7644.22, 0.00903653/step Wall: 7644.22, 0.00903653/step, 20.046 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42014000 1870.1844 10307.0512 6910.1747 85.0461 -67667.4061 -610.0590 0.0000 0.0000 21897.5770 -27207.4317 309.4457 -49105.0088 -27029.9861 311.1248 -504.3406 -470.7920 310986.7706 -24.2730 -23.3712 PRESSURE: 42014500 -458.098 112.709 -126.831 112.709 329.938 -1.94467 -126.831 -1.94467 652.583 GPRESSURE: 42014500 -235.023 174.159 15.2273 64.3543 368.685 -88.0243 -81.2235 9.04599 441.18 PRESSAVG: 42014500 5.6844 -54.383 28.8677 -54.383 64.111 -12.362 28.8677 -12.362 3.40807 GPRESSAVG: 42014500 5.04559 -54.7637 28.2386 -55.2972 62.9016 -13.9511 28.5449 -12.3053 3.23984 TIMING: 42014500 CPU: 7648.71, 0.00898582/step Wall: 7648.71, 0.00898582/step, 19.9323 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42014500 1841.9482 10304.0460 6882.9050 89.8947 -68002.8520 -439.9113 0.0000 0.0000 22038.2567 -27285.7128 311.4337 -49323.9694 -27115.7363 309.5307 174.8075 191.6137 311297.4543 24.4012 23.7290 LDB: ============= START OF LOAD BALANCING ============== 7654.24 LDB: ============== END OF LOAD BALANCING =============== 7654.24 LDB: =============== DONE WITH MIGRATION ================ 7654.24 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7654.59 LDB: Largest compute 2597 load 0.038524 is 12.8% of average load 0.300618 LDB: Average compute 0.011271 is 3.7% of average load 0.300618 LDB: TIME 7654.6 LOAD: AVG 0.300618 MAX 0.323218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7654.6 LOAD: AVG 0.300618 MAX 0.323218 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7654.6 LOAD: AVG 0.300618 MAX 0.318084 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7654.6 LDB: =============== DONE WITH MIGRATION ================ 7654.61 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42015000 WRITING COORDINATES TO RESTART FILE AT STEP 42015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42015000 351.762 -281.497 -241.305 -281.497 -367.174 -192.66 -241.305 -192.66 380.196 GPRESSURE: 42015000 179.778 -232.622 -121.152 -242.731 -284.264 -94.9565 -178.868 -216.347 471.262 PRESSAVG: 42015000 -74.762 -75.1139 33.8402 -75.1139 113.591 9.27997 33.8402 9.27997 17.9949 GPRESSAVG: 42015000 -75.4571 -72.2958 33.4293 -73.9911 115.028 10.4038 36.4304 8.28624 18.9877 TIMING: 42015000 CPU: 7653.21, 0.00900296/step Wall: 7653.21, 0.00900296/step, 19.9691 hours remaining, 3689.937500 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: 42015000 1835.0930 10288.8146 6844.8806 91.9889 -67966.3481 -485.6102 0.0000 0.0000 21938.7465 -27452.4348 310.0275 -49391.1813 -27269.4927 309.8016 121.5947 122.2584 311427.8339 18.9413 19.5196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42015000 PRESSURE: 42015500 214.889 -212.482 272.488 -212.482 112.167 -154.617 272.488 -154.617 216.337 GPRESSURE: 42015500 249.799 -151.218 325.74 -189.858 126.675 -225.883 187.293 -151.579 248.293 PRESSAVG: 42015500 26.3688 14.0112 -20.3287 14.0112 -9.74976 25.397 -20.3287 25.397 -2.44558 GPRESSAVG: 42015500 27.9363 14.3659 -18.9234 12.3863 -11.8989 27.6182 -19.6805 23.6669 -2.79526 TIMING: 42015500 CPU: 7657.73, 0.00904343/step Wall: 7657.73, 0.00904343/step, 20.0576 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42015500 1848.0079 10421.8815 6862.6123 80.2708 -67887.1090 -430.2635 0.0000 0.0000 21777.4969 -27327.1031 307.7488 -49104.6000 -27154.9703 309.2809 181.1309 208.2558 311256.4014 4.7245 4.4141 PRESSURE: 42016000 -878.2 28.0171 28.8741 28.0171 -561.181 187.501 28.8741 187.501 -609.278 GPRESSURE: 42016000 -745.906 29.2876 -122.037 83.4784 -768.546 29.66 -113.206 139.237 -497.198 PRESSAVG: 42016000 -6.28793 42.9736 60.1023 42.9736 -45.2789 -0.268796 60.1023 -0.268796 -27.9643 GPRESSAVG: 42016000 -6.51571 43.2702 61.8186 42.3996 -46.7608 -0.257419 58.1698 0.49621 -28.8919 TIMING: 42016000 CPU: 7662.28, 0.0090924/step Wall: 7662.28, 0.0090924/step, 20.1649 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42016000 1901.2107 10350.3201 6898.1770 77.5713 -67547.0208 -669.5513 0.0000 0.0000 21905.9385 -27083.3545 309.5639 -48989.2930 -26920.3437 309.5609 -682.8865 -670.5500 311868.9583 -26.5104 -27.3895 PRESSURE: 42016500 -536.33 311.462 -84.8902 311.462 244.363 -15.9284 -84.8902 -15.9284 378.427 GPRESSURE: 42016500 -310.629 504.383 -347.952 249.276 183.002 -145.883 12.4047 -7.88512 274.729 PRESSAVG: 42016500 -3.02593 -2.34681 -61.3499 -2.34681 -44.6135 26.8637 -61.3499 26.8637 -12.7563 GPRESSAVG: 42016500 -2.97021 -2.07853 -62.33 -1.04899 -44.4575 27.6884 -59.8573 25.6167 -13.5751 TIMING: 42016500 CPU: 7666.78, 0.00899089/step Wall: 7666.78, 0.0089909/step, 19.9386 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42016500 1827.2739 10249.6571 6885.0005 73.6864 -67592.2564 -793.5639 0.0000 0.0000 21929.1045 -27421.0980 309.8912 -49350.2024 -27248.4206 309.6842 28.8199 49.0340 311752.0023 -20.1319 -20.3343 LDB: ============= START OF LOAD BALANCING ============== 7668.73 LDB: ============== END OF LOAD BALANCING =============== 7668.73 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7668.73 LDB: ============= START OF LOAD BALANCING ============== 7669.09 LDB: Largest compute 2597 load 0.041267 is 13.7% of average load 0.301748 LDB: Average compute 0.011325 is 3.8% of average load 0.301748 LDB: TIME 7669.09 LOAD: AVG 0.301748 MAX 0.327909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7669.1 LOAD: AVG 0.301748 MAX 0.327909 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7669.1 LOAD: AVG 0.301748 MAX 0.319463 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7669.1 LDB: =============== DONE WITH MIGRATION ================ 7669.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42017000 -186.335 -136.923 -195.152 -136.923 -263.895 184.653 -195.152 184.653 -718.224 GPRESSURE: 42017000 -55.4247 -106.428 -49.3768 98.8226 -346.985 56.3169 -446.186 204.07 -716.517 PRESSAVG: 42017000 5.85707 25.9627 -0.598081 25.9627 19.8281 -11.3372 -0.598081 -11.3372 -15.3146 GPRESSAVG: 42017000 5.20809 25.4559 0.461922 25.4318 18.8627 -12.6996 -0.403673 -11.0347 -15.5039 TIMING: 42017000 CPU: 7671.35, 0.00914483/step Wall: 7671.35, 0.00914483/step, 20.2787 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42017000 1883.2589 10256.0791 6857.4432 90.8135 -67921.3789 -575.8060 0.0000 0.0000 21701.2520 -27708.3383 306.6713 -49409.5903 -27538.2776 309.3588 -389.4846 -372.9757 310805.9229 3.4568 2.8556 PRESSURE: 42017500 -287.83 10.3051 -13.4503 10.3051 -763.635 -227.226 -13.4503 -227.226 -552.87 GPRESSURE: 42017500 -528.574 -13.2032 -35.0895 120.425 -598.135 -194.599 -192.311 -194.646 -494.574 PRESSAVG: 42017500 -47.7095 26.3745 -73.6982 26.3745 45.8432 24.3369 -73.6982 24.3369 -11.5124 GPRESSAVG: 42017500 -49.1392 26.7209 -73.9646 24.21 47.0925 25.5487 -75.5246 26.2428 -9.94051 TIMING: 42017500 CPU: 7675.84, 0.00897822/step Wall: 7675.84, 0.00897822/step, 19.908 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42017500 1893.8852 10352.8727 6882.8585 80.4716 -67908.2064 -506.8551 0.0000 0.0000 21805.2295 -27399.7441 308.1407 -49204.9736 -27232.9505 308.8038 -534.7784 -540.4274 312198.9667 -4.4596 -3.9957 PRESSURE: 42018000 289.217 4.25957 96.0657 4.25957 -163.321 -578.485 96.0657 -578.485 -398.751 GPRESSURE: 42018000 389.197 -174.29 26.9646 8.58439 -183.914 -605.305 255.857 -394.403 -406.236 PRESSAVG: 42018000 -47.9086 -7.16053 -50.9176 -7.16053 39.0454 -19.3385 -50.9176 -19.3385 -3.42537 GPRESSAVG: 42018000 -46.4978 -8.29949 -50.8197 -6.41154 40.2001 -21.7693 -48.529 -17.5396 -3.83329 TIMING: 42018000 CPU: 7680.31, 0.00894576/step Wall: 7680.31, 0.00894576/step, 19.8347 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42018000 1916.4538 10210.7620 6852.8529 77.2322 -67923.5536 -520.1845 0.0000 0.0000 21866.8474 -27519.5899 309.0115 -49386.4373 -27343.6615 308.7760 -90.9517 -66.9843 310968.1207 -4.0962 -3.3770 LDB: ============= START OF LOAD BALANCING ============== 7683.15 LDB: ============== END OF LOAD BALANCING =============== 7683.15 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7683.15 LDB: ============= START OF LOAD BALANCING ============== 7683.51 LDB: Largest compute 100 load 0.038390 is 12.8% of average load 0.300383 LDB: Average compute 0.011312 is 3.8% of average load 0.300383 LDB: TIME 7683.51 LOAD: AVG 0.300383 MAX 0.321984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7683.51 LOAD: AVG 0.300383 MAX 0.321984 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7683.51 LOAD: AVG 0.300383 MAX 0.317633 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7683.52 LDB: =============== DONE WITH MIGRATION ================ 7683.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 42018500 819.824 267.481 -384.741 267.481 -316.647 -53.1045 -384.741 -53.1045 362.029 GPRESSURE: 42018500 713.561 355.537 -435.553 281.18 -249.086 52.7936 -102.77 -206.382 455.618 PRESSAVG: 42018500 55.5048 -18.3115 -46.9519 -18.3115 36.6326 -39.9772 -46.9519 -39.9772 0.11937 GPRESSAVG: 42018500 53.9197 -17.9974 -47.4231 -20.6159 34.7301 -38.8431 -47.3219 -40.5019 1.32133 TIMING: 42018500 CPU: 7684.78, 0.00894616/step Wall: 7684.78, 0.00894616/step, 19.8344 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42018500 1799.2094 10275.6642 6823.3155 90.0617 -67887.1861 -603.1662 0.0000 0.0000 21853.4589 -27648.6425 308.8223 -49502.1014 -27488.1289 308.3613 288.4020 306.6976 311189.5699 30.7523 29.9904 PRESSURE: 42019000 1006.78 160.595 409.325 160.595 522.857 -432.145 409.325 -432.145 446.372 GPRESSURE: 42019000 1024.41 53.8235 378.819 339.129 547.319 -407.156 247.863 -294.368 477.176 PRESSAVG: 42019000 21.434 27.6106 -19.4582 27.6106 31.4374 -103.437 -19.4582 -103.437 -7.5836 GPRESSAVG: 42019000 21.6045 25.402 -20.2192 28.4682 30.8038 -103.344 -19.7964 -104.145 -6.48492 TIMING: 42019000 CPU: 7689.23, 0.00888572/step Wall: 7689.23, 0.00888572/step, 19.6992 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42019000 1806.0839 10300.5928 6889.3999 81.8901 -67782.7324 -531.9338 0.0000 0.0000 21799.6604 -27437.0391 308.0620 -49236.6995 -27281.2729 308.2196 658.6710 682.9674 311803.0290 15.0960 15.3078 PRESSURE: 42019500 -525.569 -2.21873 202.419 -2.21873 -119.171 -206.279 202.419 -206.279 646.718 GPRESSURE: 42019500 -299.221 37.2482 213.51 0.112218 -200.737 -182.129 102.272 -176.063 510.093 PRESSAVG: 42019500 13.338 -28.6178 29.0396 -28.6178 21.66 -71.4271 29.0396 -71.4271 24.6069 GPRESSAVG: 42019500 14.7038 -29.3099 29.6102 -28.7434 20.807 -73.3582 27.2099 -72.0375 25.1558 TIMING: 42019500 CPU: 7693.72, 0.00899236/step Wall: 7693.72, 0.00899236/step, 19.9343 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42019500 1877.7144 10305.3682 6809.3868 65.2740 -67772.4909 -602.1929 0.0000 0.0000 21820.4479 -27496.4927 308.3558 -49316.9406 -27333.1791 308.9799 0.6595 3.3779 310443.4534 19.8683 20.2222 LDB: ============= START OF LOAD BALANCING ============== 7697.46 LDB: ============== END OF LOAD BALANCING =============== 7697.46 LDB: =============== DONE WITH MIGRATION ================ 7697.46 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7697.82 LDB: Largest compute 2598 load 0.038450 is 12.7% of average load 0.302174 LDB: Average compute 0.011358 is 3.8% of average load 0.302174 LDB: TIME 7697.82 LOAD: AVG 0.302174 MAX 0.325718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7697.82 LOAD: AVG 0.302174 MAX 0.325718 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 18 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7697.82 LOAD: AVG 0.302174 MAX 0.319723 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7697.83 LDB: =============== DONE WITH MIGRATION ================ 7697.83 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42020000 WRITING COORDINATES TO RESTART FILE AT STEP 42020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42020000 129.865 174.944 416.419 174.944 40.9177 393.633 416.419 393.633 303.316 GPRESSURE: 42020000 234.945 410.708 290.674 232.899 -19.4429 292.126 606.537 351.796 288.252 PRESSAVG: 42020000 15.5239 28.2407 26.3686 28.2407 -12.7515 -16.4016 26.3686 -16.4016 -0.325765 GPRESSAVG: 42020000 14.4699 29.1653 23.9953 26.9949 -12.8662 -19.0774 26.2628 -17.6991 -0.0213161 TIMING: 42020000 CPU: 7698.22, 0.00899364/step Wall: 7698.22, 0.00899364/step, 19.9359 hours remaining, 3689.937500 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: 42020000 1846.4894 10278.7423 6862.5719 87.1787 -67693.3203 -716.2009 0.0000 0.0000 22082.8869 -27251.6520 312.0644 -49334.5389 -27081.3889 308.6194 158.0328 167.9181 311159.8789 0.8156 0.5275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42020000 PRESSURE: 42020500 407.225 112.92 -5.03779 112.92 -277.97 57.8284 -5.03779 57.8284 -40.495 GPRESSURE: 42020500 485.888 175.845 2.63896 135.555 -207.735 22.5154 39.8253 120.394 -50.8375 PRESSAVG: 42020500 40.0297 62.9105 -11.146 62.9105 19.9654 -44.7201 -11.146 -44.7201 -11.2913 GPRESSAVG: 42020500 39.3817 60.988 -11.6384 63.8309 18.1224 -42.7666 -13.7148 -46.8913 -10.6387 TIMING: 42020500 CPU: 7702.71, 0.00897642/step Wall: 7702.71, 0.00897642/step, 19.8965 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42020500 1877.1447 10279.0830 6811.6573 84.2254 -67651.6351 -643.4513 0.0000 0.0000 21893.2594 -27349.7166 309.3847 -49242.9760 -27183.8568 309.3225 29.5867 75.7720 310812.0713 16.2346 15.6218 PRESSURE: 42021000 -165.954 71.6581 -289.995 71.6581 -574.274 551.43 -289.995 551.43 280.414 GPRESSURE: 42021000 -133.826 -43.2345 -124.133 90.429 -564.07 425.096 -381.938 463.815 206.782 PRESSAVG: 42021000 -58.9705 53.1445 37.4365 53.1445 47.5987 -86.1883 37.4365 -86.1883 20.0917 GPRESSAVG: 42021000 -58.7603 52.6839 35.6744 52.4085 50.0477 -88.489 36.0067 -85.5939 17.7287 TIMING: 42021000 CPU: 7707.2, 0.00897904/step Wall: 7707.2, 0.00897904/step, 19.901 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42021000 1882.1490 10354.3283 6827.0282 96.8393 -67574.6940 -693.6868 0.0000 0.0000 21830.9362 -27277.0999 308.5040 -49108.0361 -27105.7794 309.3389 -153.2714 -163.7045 311405.7601 2.9066 3.0054 LDB: ============= START OF LOAD BALANCING ============== 7711.83 LDB: ============== END OF LOAD BALANCING =============== 7711.83 LDB: =============== DONE WITH MIGRATION ================ 7711.83 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7712.19 LDB: Largest compute 2597 load 0.038863 is 12.9% of average load 0.301407 LDB: Average compute 0.011293 is 3.7% of average load 0.301407 LDB: TIME 7712.19 LOAD: AVG 0.301407 MAX 0.328685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7712.2 LOAD: AVG 0.301407 MAX 0.328685 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7712.2 LOAD: AVG 0.301407 MAX 0.319483 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7712.2 LDB: =============== DONE WITH MIGRATION ================ 7712.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42021500 -167.277 -34.2373 69.3805 -34.2373 294.406 380.38 69.3805 380.38 876.51 GPRESSURE: 42021500 -70.7902 1.05727 217.262 -63.9854 240.208 318.873 155.294 230.544 834.371 PRESSAVG: 42021500 -12.1725 24.1699 10.5655 24.1699 20.0547 -25.4835 10.5655 -25.4835 12.2277 GPRESSAVG: 42021500 -13.0073 26.352 9.22199 22.7465 21.1192 -24.4431 10.5336 -24.7897 11.8824 TIMING: 42021500 CPU: 7711.68, 0.00897198/step Wall: 7711.68, 0.00897198/step, 19.8841 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42021500 1837.6130 10379.8490 6870.6514 80.9976 -67616.5820 -587.1221 0.0000 0.0000 22161.4268 -26873.1663 313.1743 -49034.5932 -26699.9313 310.4734 334.5464 334.5965 311591.1039 6.7033 6.6648 PRESSURE: 42022000 -81.6756 32.7227 -22.5938 32.7227 24.0957 433.684 -22.5938 433.684 362.092 GPRESSURE: 42022000 0.512442 66.7658 -31.2871 117.884 15.7202 358.768 -210.831 221.592 348.375 PRESSAVG: 42022000 11.3142 -14.6941 98.0866 -14.6941 13.6678 73.5212 98.0866 73.5212 -27.6292 GPRESSAVG: 42022000 12.6763 -14.8415 95.6125 -11.2676 14.3621 70.6913 97.287 73.4995 -28.6169 TIMING: 42022000 CPU: 7716.12, 0.00886951/step Wall: 7716.12, 0.00886951/step, 19.6558 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42022000 1872.5386 10317.9761 6864.5898 86.7479 -67887.5798 -490.5180 0.0000 0.0000 21989.5614 -27246.6839 310.7456 -49236.2453 -27078.1183 310.6658 101.5041 121.5357 311440.9692 -0.8824 -0.5262 PRESSURE: 42022500 698.148 -202.91 -187.539 -202.91 1073.83 52.3958 -187.539 52.3958 842.372 GPRESSURE: 42022500 951.572 -434.844 -19.2806 -105.814 912.667 185.344 -141.435 3.58593 783.242 PRESSAVG: 42022500 9.64631 -27.2945 14.8772 -27.2945 -40.5117 50.3612 14.8772 50.3612 20.4739 GPRESSAVG: 42022500 10.5061 -28.5466 15.2467 -29.1344 -40.6675 52.1144 15.5456 52.1544 21.0917 TIMING: 42022500 CPU: 7720.57, 0.00891268/step Wall: 7720.57, 0.00891268/step, 19.7502 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42022500 1826.2069 10242.5949 6813.3573 84.3619 -68262.3771 -378.4731 0.0000 0.0000 22081.8411 -27592.4880 312.0496 -49674.3292 -27412.0728 309.5657 871.4491 882.4936 310179.3248 -3.4638 -3.0232 LDB: ============= START OF LOAD BALANCING ============== 7726.09 LDB: ============== END OF LOAD BALANCING =============== 7726.09 LDB: =============== DONE WITH MIGRATION ================ 7726.09 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7726.46 LDB: Largest compute 2505 load 0.041534 is 13.8% of average load 0.301935 LDB: Average compute 0.011414 is 3.8% of average load 0.301935 LDB: TIME 7726.46 LOAD: AVG 0.301935 MAX 0.321835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7726.46 LOAD: AVG 0.301935 MAX 0.321835 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7726.46 LOAD: AVG 0.301935 MAX 0.319902 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7726.46 LDB: =============== DONE WITH MIGRATION ================ 7726.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 42023000 -178.72 87.9929 107.983 87.9929 -97.7536 245.666 107.983 245.666 144.426 GPRESSURE: 42023000 -227.17 15.05 248.338 186.607 -96.4437 194.694 -104.142 161.443 200.705 PRESSAVG: 42023000 -30.1329 -0.879066 -5.99307 -0.879066 12.4904 -27.7906 -5.99307 -27.7906 -15.6322 GPRESSAVG: 42023000 -27.1866 0.874756 -3.84939 0.649941 13.605 -28.1612 -6.88798 -28.1555 -16.5844 TIMING: 42023000 CPU: 7725.06, 0.00897644/step Wall: 7725.06, 0.00897644/step, 19.8903 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42023000 1887.3839 10372.2189 6761.5510 80.8148 -67981.5535 -560.9275 0.0000 0.0000 21752.9509 -27687.5614 307.4019 -49440.5123 -27514.9710 309.0933 -44.0158 -40.9697 309993.7346 -11.0915 -10.0553 PRESSURE: 42023500 667.304 307.879 277.909 307.879 -233.179 -37.5192 277.909 -37.5192 -622.414 GPRESSURE: 42023500 580.788 300.799 145.893 232.275 -177.886 -106.126 328.185 -28.2893 -540.204 PRESSAVG: 42023500 34.8474 -0.518664 56.8971 -0.518664 43.404 9.34449 56.8971 9.34449 9.06216 GPRESSAVG: 42023500 37.3733 -0.91058 57.9073 0.535628 45.3365 12.0091 57.6758 8.06427 9.1088 TIMING: 42023500 CPU: 7729.57, 0.00900605/step Wall: 7729.57, 0.00900605/step, 19.9547 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42023500 1894.3268 10332.4328 6806.2810 84.1367 -68054.3568 -576.0049 0.0000 0.0000 21866.2783 -27646.9061 309.0034 -49513.1844 -27479.1570 308.5364 -62.7631 -45.7675 309055.5523 29.1045 30.6062 PRESSURE: 42024000 241.409 69.7818 -194.51 69.7818 -224.984 -17.3201 -194.51 -17.3201 -177.955 GPRESSURE: 42024000 290.64 142.074 -168.503 -23.4902 -195.919 23.1232 -337.943 142.633 -85.8157 PRESSAVG: 42024000 -47.058 -43.5143 -14.6293 -43.5143 99.6543 -15.2684 -14.6293 -15.2684 -9.82684 GPRESSAVG: 42024000 -47.9329 -41.3582 -14.5751 -44.1935 99.1333 -16.1405 -16.1494 -15.7024 -8.57331 TIMING: 42024000 CPU: 7734.09, 0.00905447/step Wall: 7734.09, 0.00905447/step, 20.0607 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42024000 1832.2512 10393.0752 6860.3880 88.1033 -67848.5648 -692.2346 0.0000 0.0000 21804.1595 -27562.8222 308.1256 -49366.9817 -27390.9843 308.8760 -53.8434 2.9683 310672.2945 14.2565 14.2090 PRESSURE: 42024500 188.519 58.3322 351.647 58.3322 -28.8356 -1.86192 351.647 -1.86192 4.90099 GPRESSURE: 42024500 288.635 11.9472 379.4 67.7526 52.8946 60.6551 262.154 56.398 -40.0221 PRESSAVG: 42024500 13.3958 -28.6996 5.49912 -28.6996 -6.24497 -28.591 5.49912 -28.591 5.14069 GPRESSAVG: 42024500 12.3328 -31.0775 6.30833 -29.2629 -6.36882 -27.9659 2.50576 -29.3512 6.3478 TIMING: 42024500 CPU: 7738.57, 0.00895186/step Wall: 7738.57, 0.00895186/step, 19.8321 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42024500 1868.7974 10216.4469 6840.5670 73.3356 -67678.3129 -722.4111 0.0000 0.0000 21815.0745 -27586.5026 308.2798 -49401.5771 -27411.0128 308.5137 54.8615 100.5024 310447.7975 4.0972 4.1039 LDB: ============= START OF LOAD BALANCING ============== 7740.52 LDB: ============== END OF LOAD BALANCING =============== 7740.52 LDB: =============== DONE WITH MIGRATION ================ 7740.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7740.88 LDB: Largest compute 2598 load 0.043268 is 14.3% of average load 0.302049 LDB: Average compute 0.011350 is 3.8% of average load 0.302049 LDB: TIME 7740.89 LOAD: AVG 0.302049 MAX 0.329666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7740.89 LOAD: AVG 0.302049 MAX 0.329666 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7740.89 LOAD: AVG 0.302049 MAX 0.319302 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7740.89 LDB: =============== DONE WITH MIGRATION ================ 7740.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42025000 WRITING COORDINATES TO RESTART FILE AT STEP 42025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42025000 18.5294 210.679 104.656 210.679 37.9241 54.485 104.656 54.485 -441.818 GPRESSURE: 42025000 8.70601 119.156 125.837 232.904 131.187 -38.5926 119.475 52.2911 -458.417 PRESSAVG: 42025000 -10.3297 13.325 10.4872 13.325 2.72853 -5.96343 10.4872 -5.96343 14.3404 GPRESSAVG: 42025000 -9.42817 12.714 10.5541 12.8982 0.947063 -6.40993 11.3092 -7.00713 14.4932 TIMING: 42025000 CPU: 7743.1, 0.00907293/step Wall: 7743.1, 0.00907293/step, 20.0991 hours remaining, 3689.937500 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: 42025000 1852.0928 10357.2971 6817.5603 78.6141 -67835.7196 -687.2873 0.0000 0.0000 21804.5153 -27612.9273 308.1306 -49417.4426 -27451.6913 308.2762 -128.4547 -106.1746 309922.6179 2.2464 2.0040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42025000 PRESSURE: 42025500 -641.393 37.7202 41.8164 37.7202 -177.315 157.384 41.8164 157.384 -234.922 GPRESSURE: 42025500 -517.617 -68.5261 19.4711 -55.7 -134.945 60.3892 -142.033 143.705 -337.04 PRESSAVG: 42025500 77.512 19.171 32.6252 19.171 -67.4504 -61.8739 32.6252 -61.8739 20.0023 GPRESSAVG: 42025500 76.9593 19.8603 32.3404 19.7287 -66.3403 -63.7143 33.1156 -61.2407 19.7296 TIMING: 42025500 CPU: 7747.6, 0.00898362/step Wall: 7747.6, 0.00898362/step, 19.9 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42025500 1804.7101 10329.0240 6909.2823 81.6950 -67916.6382 -478.2686 0.0000 0.0000 21911.3656 -27358.8299 309.6406 -49270.1955 -27180.6952 309.5765 -351.2100 -329.8673 311861.9851 10.0213 10.1162 PRESSURE: 42026000 -164.791 -75.1567 -172.411 -75.1567 12.4602 -30.4191 -172.411 -30.4191 136.575 GPRESSURE: 42026000 87.2889 -40.9799 -344.703 -47.7725 -68.9428 -54.4251 -169.65 36.7103 44.3823 PRESSAVG: 42026000 29.706 -35.0151 -7.75527 -35.0151 29.7362 -9.15867 -7.75527 -9.15867 16.6302 GPRESSAVG: 42026000 29.8785 -36.1403 -7.6835 -37.0946 26.9693 -9.39048 -7.90605 -7.80967 17.0467 TIMING: 42026000 CPU: 7752.08, 0.00895876/step Wall: 7752.08, 0.00895876/step, 19.8437 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42026000 1948.3414 10333.7308 6882.3925 91.4894 -67897.0896 -578.9880 0.0000 0.0000 22004.0438 -27216.0797 310.9503 -49220.1235 -27035.7484 310.5555 -5.2521 20.9095 311178.4219 25.3575 24.6315 LDB: ============= START OF LOAD BALANCING ============== 7754.92 LDB: ============== END OF LOAD BALANCING =============== 7754.92 LDB: =============== DONE WITH MIGRATION ================ 7754.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7755.29 LDB: Largest compute 2598 load 0.040620 is 13.5% of average load 0.301821 LDB: Average compute 0.011322 is 3.8% of average load 0.301821 LDB: TIME 7755.29 LOAD: AVG 0.301821 MAX 0.327195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7755.3 LOAD: AVG 0.301821 MAX 0.327195 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7755.3 LOAD: AVG 0.301821 MAX 0.319906 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7755.3 LDB: =============== DONE WITH MIGRATION ================ 7755.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42026500 -141.141 -60.1176 -317.022 -60.1176 297.326 -407.047 -317.022 -407.047 251.421 GPRESSURE: 42026500 -5.1012 47.5182 -425.708 -53.7634 275.281 -163.408 -298.739 -466.015 162.809 PRESSAVG: 42026500 -37.872 20.1296 16.0351 20.1296 46.9621 -10.6276 16.0351 -10.6276 22.8443 GPRESSAVG: 42026500 -39.0896 21.8532 15.4505 22.1231 47.7225 -9.36908 15.5865 -11.1706 21.0377 TIMING: 42026500 CPU: 7756.54, 0.00891989/step Wall: 7756.54, 0.00891989/step, 19.7563 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42026500 1888.5407 10225.8463 6859.6067 79.9585 -67684.5003 -627.4945 0.0000 0.0000 21946.7891 -27311.2534 310.1412 -49258.0424 -27135.0266 310.6847 135.8687 144.3295 312380.1151 10.6448 9.8902 PRESSURE: 42027000 3.20262 -111.354 109.992 -111.354 311.798 251.454 109.992 251.454 -100.955 GPRESSURE: 42027000 75.8052 -344.395 116.004 17.7334 427.69 358.895 51.5007 56.4586 -245.943 PRESSAVG: 42027000 -103.663 12.1046 20.6577 12.1046 52.6191 -26.3811 20.6577 -26.3811 -28.2031 GPRESSAVG: 42027000 -104.974 11.2929 21.4645 14.4036 54.0341 -28.4894 19.9758 -26.5729 -28.0989 TIMING: 42027000 CPU: 7760.98, 0.00889509/step Wall: 7760.98, 0.0088951/step, 19.7002 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42027000 1867.3292 10503.5709 6876.0169 81.0753 -68030.0118 -294.3368 0.0000 0.0000 21927.4101 -27068.9464 309.8673 -48996.3565 -26894.2787 310.5731 71.3486 85.8507 310703.9932 -26.4157 -26.3463 PRESSURE: 42027500 30.2649 281.436 69.0731 281.436 -208.185 254.198 69.0731 254.198 -818 GPRESSURE: 42027500 44.3903 147.765 20.1742 115.813 -200.949 292.146 191.011 357.533 -778.802 PRESSAVG: 42027500 8.59202 -24.1279 -9.47122 -24.1279 -41.413 5.2255 -9.47122 5.2255 -10.5897 GPRESSAVG: 42027500 10.2661 -26.4492 -10.9219 -21.2328 -43.5291 5.90515 -8.15355 5.93274 -10.7558 TIMING: 42027500 CPU: 7765.46, 0.00895224/step Wall: 7765.46, 0.00895224/step, 19.8255 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42027500 1848.1149 10404.2258 6837.6667 83.8127 -67801.2454 -573.0680 0.0000 0.0000 21988.9077 -27211.5855 310.7364 -49200.4932 -27040.5983 310.3296 -331.9733 -311.7868 311312.5921 -14.4703 -14.6729 LDB: ============= START OF LOAD BALANCING ============== 7769.2 LDB: ============== END OF LOAD BALANCING =============== 7769.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7769.2 LDB: ============= START OF LOAD BALANCING ============== 7769.57 LDB: Largest compute 2485 load 0.039525 is 13.1% of average load 0.301465 LDB: Average compute 0.011330 is 3.8% of average load 0.301465 LDB: TIME 7769.57 LOAD: AVG 0.301465 MAX 0.332247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7769.57 LOAD: AVG 0.301465 MAX 0.332247 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7769.57 LOAD: AVG 0.301465 MAX 0.318412 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7769.57 LDB: =============== DONE WITH MIGRATION ================ 7769.58 Info: useSync: 1 useProxySync: 0 PRESSURE: 42028000 -890.882 -22.5951 -350.555 -22.5951 67.578 82.1428 -350.555 82.1428 -590.412 GPRESSURE: 42028000 -837.743 169.958 -394.786 -187.279 138.667 253.437 -381.441 134.182 -582.96 PRESSAVG: 42028000 -10.8424 -17.8812 -41.03 -17.8812 27.4096 15.3809 -41.03 15.3809 -2.53815 GPRESSAVG: 42028000 -10.9377 -16.7771 -41.6238 -17.2706 28.7773 17.3936 -38.4303 17.298 -2.39682 TIMING: 42028000 CPU: 7769.98, 0.00904489/step Wall: 7769.98, 0.00904489/step, 20.0294 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42028000 1916.4314 10477.4111 6818.2655 78.5025 -67517.8461 -820.3301 0.0000 0.0000 21898.1116 -27149.4540 309.4533 -49047.5656 -26984.4400 310.3135 -471.2388 -427.3452 312573.7790 4.6763 5.1476 PRESSURE: 42028500 -220.469 33.8726 -132.952 33.8726 -103.294 -211.262 -132.952 -211.262 56.6505 GPRESSURE: 42028500 26.8277 51.8384 -75.0377 125.962 -93.595 -206.944 -48.5642 -208.87 -180.207 PRESSAVG: 42028500 -4.52304 27.9807 -45.3271 27.9807 51.9435 30.0214 -45.3271 30.0214 -21.3761 GPRESSAVG: 42028500 -4.34222 24.5769 -44.5746 31.1023 51.3519 30.8574 -47.0359 26.9967 -21.6466 TIMING: 42028500 CPU: 7774.47, 0.00897276/step Wall: 7774.47, 0.00897276/step, 19.8684 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42028500 1830.4221 10325.1072 6835.6078 83.1405 -67805.3660 -494.4433 0.0000 0.0000 21913.2771 -27312.2547 309.6676 -49225.5317 -27140.1317 310.5564 -89.0374 -82.3247 311272.9314 8.6814 8.4544 PRESSURE: 42029000 212.994 -96.3973 230.925 -96.3973 -188.589 -246.208 230.925 -246.208 484.687 GPRESSURE: 42029000 212.199 44.5225 77.624 -175.187 -84.2442 -171.105 108.952 -218.69 353.559 PRESSAVG: 42029000 -35.1428 36.0015 -49.8181 36.0015 43.0552 82.152 -49.8181 82.152 -12.47 GPRESSAVG: 42029000 -34.6503 37.7862 -50.8427 33.8061 42.1122 82.9739 -50.4266 83.4861 -11.4324 TIMING: 42029000 CPU: 7778.96, 0.00898962/step Wall: 7778.96, 0.00898963/step, 19.9045 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42029000 1788.7451 10201.4626 6811.9898 85.3278 -67597.9754 -688.1808 0.0000 0.0000 22034.3039 -27364.3271 311.3779 -49398.6309 -27189.6408 310.1622 169.6972 160.5047 312102.5950 -1.5192 -1.3235 LDB: ============= START OF LOAD BALANCING ============== 7783.59 LDB: ============== END OF LOAD BALANCING =============== 7783.59 LDB: =============== DONE WITH MIGRATION ================ 7783.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7783.95 LDB: Largest compute 2513 load 0.040051 is 13.3% of average load 0.301719 LDB: Average compute 0.011363 is 3.8% of average load 0.301719 LDB: TIME 7783.95 LOAD: AVG 0.301719 MAX 0.320933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7783.96 LOAD: AVG 0.301719 MAX 0.320933 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7783.96 LOAD: AVG 0.301719 MAX 0.319534 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7783.96 LDB: =============== DONE WITH MIGRATION ================ 7783.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 42029500 -213.803 35.0072 207.081 35.0072 -728.445 122.134 207.081 122.134 -337.979 GPRESSURE: 42029500 -151.622 60.621 26.8167 -81.7997 -539.646 -156.812 75.9772 247.913 -492.237 PRESSAVG: 42029500 -30.2659 4.25298 -53.0723 4.25298 -13.4733 46.6429 -53.0723 46.6429 9.57744 GPRESSAVG: 42029500 -30.1404 3.85036 -55.3812 3.82511 -12.2471 45.5777 -53.919 48.1492 8.657 TIMING: 42029500 CPU: 7783.45, 0.00897283/step Wall: 7783.45, 0.00897283/step, 19.8661 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42029500 1872.9021 10196.0586 6828.3334 72.3172 -67823.8387 -660.0311 0.0000 0.0000 21870.3884 -27643.8701 309.0615 -49514.2585 -27469.6627 308.1575 -426.7425 -394.5019 311617.6960 -11.3873 -11.2435 WRITING COORDINATES TO DCD FILE AT STEP 42030000 WRITING COORDINATES TO RESTART FILE AT STEP 42030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42030000 347.264 472.298 -158.304 472.298 -44.3462 147.648 -158.304 147.648 31.4345 GPRESSURE: 42030000 402.698 341.038 11.3435 352.767 -85.4223 71.1715 -103.635 6.9516 71.903 PRESSAVG: 42030000 11.2263 -18.5626 37.1209 -18.5626 8.8277 64.321 37.1209 64.321 32.5528 GPRESSAVG: 42030000 9.7279 -18.5225 35.9392 -18.6917 8.47322 65.4811 37.5427 62.4778 33.5173 TIMING: 42030000 CPU: 7787.93, 0.0089586/step Wall: 7787.93, 0.0089586/step, 19.8333 hours remaining, 3689.937500 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: 42030000 1844.9538 10301.1260 6793.0594 87.1166 -67905.4316 -528.8456 0.0000 0.0000 21746.3418 -27661.6795 307.3085 -49408.0213 -27491.1268 307.7838 111.4507 129.7264 311361.7064 17.5356 17.2395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42030000 PRESSURE: 42030500 -359.986 223.645 -150.496 223.645 -281.071 15.9623 -150.496 15.9623 340.725 GPRESSURE: 42030500 -461.952 48.8674 -198.013 56.6603 16.8812 14.1213 -47.9798 -40.7517 202.171 PRESSAVG: 42030500 -44.3283 -14.143 -5.20598 -14.143 20.1985 7.00308 -5.20598 7.00308 15.5509 GPRESSAVG: 42030500 -42.379 -14.0855 -3.96204 -15.3021 19.1861 9.92126 -3.90999 10.0619 15.4713 TIMING: 42030500 CPU: 7792.41, 0.00895245/step Wall: 7792.41, 0.00895245/step, 19.8185 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42030500 1888.5090 10322.7608 6790.0712 87.8320 -67740.4569 -607.1851 0.0000 0.0000 21784.7637 -27473.7053 307.8515 -49258.4690 -27309.3622 309.0474 -100.1109 -80.9666 310122.0972 -2.8596 -2.5739 LDB: ============= START OF LOAD BALANCING ============== 7797.93 LDB: ============== END OF LOAD BALANCING =============== 7797.93 LDB: =============== DONE WITH MIGRATION ================ 7797.93 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7798.29 LDB: Largest compute 143 load 0.040809 is 13.5% of average load 0.301242 LDB: Average compute 0.011339 is 3.8% of average load 0.301242 LDB: TIME 7798.29 LOAD: AVG 0.301242 MAX 0.327113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7798.3 LOAD: AVG 0.301242 MAX 0.327113 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7798.3 LOAD: AVG 0.301242 MAX 0.318696 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7798.3 LDB: =============== DONE WITH MIGRATION ================ 7798.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42031000 -51.1119 295.571 84.5953 295.571 -108.805 36.62 84.5953 36.62 -256.173 GPRESSURE: 42031000 43.7185 309.604 119.632 476.506 -139.194 224.929 94.053 180.241 -247.441 PRESSAVG: 42031000 36.2155 44.413 -50.2532 44.413 -10.6897 -3.23997 -50.2532 -3.23997 -19.1039 GPRESSAVG: 42031000 34.6602 44.0934 -49.5212 45.3615 -11.4702 -5.02964 -47.6974 -2.52474 -18.0774 TIMING: 42031000 CPU: 7796.89, 0.00897815/step Wall: 7796.89, 0.00897815/step, 19.8741 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42031000 1860.8702 10397.5075 6848.1682 86.8594 -67906.5773 -669.4997 0.0000 0.0000 21901.0612 -27481.6105 309.4950 -49382.6717 -27301.0933 309.1918 -138.6965 -114.3058 311079.5121 2.1406 1.7042 PRESSURE: 42031500 138.937 -64.3032 81.4799 -64.3032 319.13 -211.665 81.4799 -211.665 -65.1763 GPRESSURE: 42031500 221.475 -219.592 277.824 -275.182 396.256 -164.337 -199.939 -135.766 -187.674 PRESSAVG: 42031500 36.1219 51.5903 -38.092 51.5903 -39.366 56.4756 -38.092 56.4756 -5.60651 GPRESSAVG: 42031500 36.7797 48.1799 -39.0731 49.4453 -39.6689 56.8379 -39.3623 53.7693 -5.56043 TIMING: 42031500 CPU: 7801.37, 0.00895387/step Wall: 7801.37, 0.00895387/step, 19.8191 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42031500 1822.9686 10409.2423 6817.4159 72.7655 -67739.1941 -653.2125 0.0000 0.0000 21639.7245 -27630.2898 305.8019 -49270.0143 -27462.2589 308.8063 130.9633 143.3526 310525.3482 -2.9502 -2.8166 PRESSURE: 42032000 -186.344 -60.4345 -367.059 -60.4345 177.855 -154.44 -367.059 -154.44 986.642 GPRESSURE: 42032000 -169.001 159.539 -270.121 -71.2699 256.902 -132.992 -351.928 -275.555 976.434 PRESSAVG: 42032000 47.7652 15.5705 -50.9155 15.5705 1.33299 23.6227 -50.9155 23.6227 -17.1323 GPRESSAVG: 42032000 46.6983 17.2487 -49.9082 16.7747 1.78615 22.7497 -51.5654 25.824 -17.0329 TIMING: 42032000 CPU: 7805.85, 0.00895037/step Wall: 7805.85, 0.00895037/step, 19.8102 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42032000 1822.5161 10292.3503 6832.0469 90.0949 -67519.7305 -740.7573 0.0000 0.0000 21715.2686 -27508.2110 306.8694 -49223.4795 -27335.8692 308.1697 326.0508 354.7784 310284.9973 10.6553 10.4838 PRESSURE: 42032500 32.8093 316.538 -146.576 316.538 142.228 -107.255 -146.576 -107.255 -52.3225 GPRESSURE: 42032500 11.1382 421.125 -268.529 337.936 184.888 -113.671 -114.145 -107.408 -67.3904 PRESSAVG: 42032500 -0.970523 38.0572 -19.1748 38.0572 -11.8466 55.4202 -19.1748 55.4202 -24.0987 GPRESSAVG: 42032500 -0.326785 34.5319 -22.3824 37.9156 -15.3417 57.2557 -18.7622 55.2183 -24.7091 TIMING: 42032500 CPU: 7810.32, 0.00894086/step Wall: 7810.32, 0.00894086/step, 19.7879 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42032500 1825.2889 10448.5206 6810.5702 86.6947 -67986.0387 -576.2701 0.0000 0.0000 21811.8498 -27579.3846 308.2343 -49391.2344 -27410.6917 308.2698 40.9048 42.8785 309820.3017 -12.3053 -13.4592 LDB: ============= START OF LOAD BALANCING ============== 7812.26 LDB: ============== END OF LOAD BALANCING =============== 7812.26 LDB: =============== DONE WITH MIGRATION ================ 7812.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7812.62 LDB: Largest compute 2505 load 0.039299 is 13.0% of average load 0.301994 LDB: Average compute 0.011360 is 3.8% of average load 0.301994 LDB: TIME 7812.63 LOAD: AVG 0.301994 MAX 0.330574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7812.63 LOAD: AVG 0.301994 MAX 0.330574 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7812.63 LOAD: AVG 0.301994 MAX 0.319447 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7812.63 LDB: =============== DONE WITH MIGRATION ================ 7812.64 Info: useSync: 1 useProxySync: 0 PRESSURE: 42033000 228.791 383.018 -237.773 383.018 -379.178 -56.2575 -237.773 -56.2575 358.86 GPRESSURE: 42033000 184.933 157.517 -400.316 398.738 -160.797 -72.3473 -175.605 -56.9794 271.159 PRESSAVG: 42033000 -48.512 3.83389 3.11911 3.83389 101.48 -12.5293 3.11911 -12.5293 19.6285 GPRESSAVG: 42033000 -50.9566 4.77104 4.02897 5.36473 99.9113 -12.4341 2.40217 -13.2082 19.0373 TIMING: 42033000 CPU: 7814.83, 0.00902755/step Wall: 7814.83, 0.00902755/step, 19.9785 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42033000 1844.6043 10423.5702 6796.1964 77.8990 -67537.6908 -810.8894 0.0000 0.0000 22010.8520 -27195.4582 311.0465 -49206.3102 -27030.4417 309.2840 69.4912 98.4317 311547.4428 24.1988 22.6640 PRESSURE: 42033500 -346.317 -177.792 -269.152 -177.792 -174.008 -51.3991 -269.152 -51.3991 -61.028 GPRESSURE: 42033500 -282.883 -227.987 -88.5808 -39.2062 -214.089 -60.2425 -156.209 -34.7585 -95.3216 PRESSAVG: 42033500 -17.2209 28.1086 -54.0349 28.1086 85.8474 -45.1683 -54.0349 -45.1683 -15.1301 GPRESSAVG: 42033500 -17.236 29.1633 -54.0688 27.6862 84.7274 -44.6648 -54.8103 -46.4154 -13.6055 TIMING: 42033500 CPU: 7819.32, 0.00897123/step Wall: 7819.32, 0.00897123/step, 19.8526 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42033500 1838.8610 10353.3469 6824.1915 74.8251 -67634.6928 -711.4503 0.0000 0.0000 22103.7185 -27151.2000 312.3588 -49254.9186 -26975.8021 310.8597 -193.7842 -197.4311 311705.9773 17.8321 17.9620 PRESSURE: 42034000 431.457 -297.908 217.735 -297.908 278.077 -414.169 217.735 -414.169 82.1982 GPRESSURE: 42034000 395.27 -283.737 217.324 -277.088 161.316 -645.655 229.073 -235.371 193.314 PRESSAVG: 42034000 -4.94389 -1.15157 26.1059 -1.15157 7.03191 -11.9919 26.1059 -11.9919 -1.95854 GPRESSAVG: 42034000 -5.00329 1.2279 25.6423 -0.912712 6.65357 -11.3816 24.79 -11.8256 -2.79646 TIMING: 42034000 CPU: 7823.79, 0.00893986/step Wall: 7823.79, 0.00893986/step, 19.7819 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42034000 1926.9495 10445.4143 6818.4655 99.6827 -67494.9793 -665.7897 0.0000 0.0000 21693.3217 -27176.9352 306.5593 -48870.2569 -27013.1147 310.0952 263.9107 249.9667 311532.7888 0.0432 -0.3821 LDB: ============= START OF LOAD BALANCING ============== 7826.62 LDB: ============== END OF LOAD BALANCING =============== 7826.62 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7826.62 LDB: ============= START OF LOAD BALANCING ============== 7826.98 LDB: Largest compute 101 load 0.039171 is 13.1% of average load 0.299407 LDB: Average compute 0.011300 is 3.8% of average load 0.299407 LDB: TIME 7826.98 LOAD: AVG 0.299407 MAX 0.325962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7826.98 LOAD: AVG 0.299407 MAX 0.325962 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7826.98 LOAD: AVG 0.299407 MAX 0.316369 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7826.99 LDB: =============== DONE WITH MIGRATION ================ 7826.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 42034500 43.5855 -117.608 102.292 -117.608 -624.684 -54.2453 102.292 -54.2453 -2.80553 GPRESSURE: 42034500 -82.5098 -29.3083 160.043 -77.3475 -274.721 124.254 34.3195 -65.4384 -117.329 PRESSAVG: 42034500 -11.0138 9.54469 -23.0996 9.54469 14.0178 -12.8956 -23.0996 -12.8956 -3.73666 GPRESSAVG: 42034500 -10.6449 8.28476 -23.4653 9.09601 15.0032 -11.8706 -23.1107 -13.4059 -4.39355 TIMING: 42034500 CPU: 7828.27, 0.00896384/step Wall: 7828.27, 0.00896384/step, 19.8337 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42034500 1924.6040 10373.9383 6844.0543 72.2429 -67688.2415 -506.9890 0.0000 0.0000 21925.3406 -27055.0504 309.8381 -48980.3910 -26882.6737 311.4459 -194.6347 -158.1869 311382.8167 -0.2442 -0.0117 PRESSURE: 42035000 -57.9725 -54.9334 -204.624 -54.9334 -530.979 34.5679 -204.624 34.5679 -178.539 GPRESSURE: 42035000 -73.6282 103.928 -137.99 -30.546 -570.592 -3.0631 75.6783 303.453 -86.859 PRESSAVG: 42035000 -16.212 -22.7806 23.0372 -22.7806 -8.52068 3.28954 23.0372 3.28954 7.02039 GPRESSAVG: 42035000 -16.707 -23.6963 24.4478 -22.085 -9.8403 2.52365 21.2113 5.61634 7.57463 TIMING: 42035000 CPU: 7832.75, 0.00895928/step Wall: 7832.75, 0.00895928/step, 19.8224 hours remaining, 3689.937500 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: 42035000 1867.1592 10317.7859 6786.9410 89.6642 -67568.1499 -743.7434 0.0000 0.0000 21905.2815 -27345.0614 309.5546 -49250.3429 -27175.3438 310.7416 -255.8299 -243.6932 311612.0822 -5.9041 -6.3242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42035000 WRITING COORDINATES TO DCD FILE AT STEP 42035000 WRITING COORDINATES TO RESTART FILE AT STEP 42035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42035500 -370.251 -494.06 11.6833 -494.06 256.825 -28.8825 11.6833 -28.8825 -36.0958 GPRESSURE: 42035500 -316.174 -441.385 -182.451 -320.788 181.729 -1.58717 226.594 -284.838 47.8637 PRESSAVG: 42035500 35.1638 -17.0817 -3.27945 -17.0817 -70.1506 21.3771 -3.27945 21.3771 5.38486 GPRESSAVG: 42035500 35.2383 -16.6753 -1.63914 -17.091 -69.1133 22.3433 -1.98541 20.6369 6.52875 TIMING: 42035500 CPU: 7837.24, 0.00898172/step Wall: 7837.24, 0.00898172/step, 19.8708 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42035500 1839.1915 10388.1001 6844.5618 85.6074 -67719.8770 -608.6439 0.0000 0.0000 21968.1694 -27202.8907 310.4433 -49171.0601 -27025.1993 309.8475 -49.8406 -28.8603 310623.5619 -9.8673 -9.1154 LDB: ============= START OF LOAD BALANCING ============== 7840.97 LDB: ============== END OF LOAD BALANCING =============== 7840.97 LDB: =============== DONE WITH MIGRATION ================ 7840.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7841.33 LDB: Largest compute 2520 load 0.038643 is 12.8% of average load 0.301464 LDB: Average compute 0.011339 is 3.8% of average load 0.301464 LDB: TIME 7841.33 LOAD: AVG 0.301464 MAX 0.325164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7841.33 LOAD: AVG 0.301464 MAX 0.325164 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7841.33 LOAD: AVG 0.301464 MAX 0.319372 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7841.34 LDB: =============== DONE WITH MIGRATION ================ 7841.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 42036000 -224.081 273.08 -19.8298 273.08 -89.4367 -99.817 -19.8298 -99.817 -730.49 GPRESSURE: 42036000 -35.9999 109.924 36.4569 133.203 -231.111 -248.413 -73.3516 265.672 -689.026 PRESSAVG: 42036000 13.7163 31.8168 -17.2429 31.8168 3.16236 18.6183 -17.2429 18.6183 24.7068 GPRESSAVG: 42036000 14.9474 31.1232 -16.5744 30.7954 5.39874 18.2461 -18.0504 19.4679 24.5956 TIMING: 42036000 CPU: 7841.71, 0.00894254/step Wall: 7841.71, 0.00894254/step, 19.7829 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42036000 1908.5235 10324.0267 6870.6051 80.7895 -67865.4479 -598.4239 0.0000 0.0000 21936.8695 -27343.0575 310.0010 -49279.9270 -27166.1180 311.3896 -348.0023 -318.7125 310984.2789 13.8618 14.9806 PRESSURE: 42036500 -32.744 183.578 32.2974 183.578 -91.3175 65.9693 32.2974 65.9693 679.217 GPRESSURE: 42036500 -39.9379 96.4198 64.1229 101.256 -18.6891 -54.5673 164.78 -4.9324 654.917 PRESSAVG: 42036500 10.7473 82.0031 22.7629 82.0031 17.8323 -30.6791 22.7629 -30.6791 29.0982 GPRESSAVG: 42036500 11.2299 80.3991 23.1201 83.1717 17.5113 -30.972 22.3223 -31.1407 30.9953 TIMING: 42036500 CPU: 7846.16, 0.00890426/step Wall: 7846.16, 0.00890426/step, 19.697 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42036500 1841.6778 10262.0723 6825.5930 78.3282 -67915.8272 -496.1510 0.0000 0.0000 22125.4661 -27278.8408 312.6661 -49404.3070 -27102.0037 310.9481 185.0518 198.7635 311152.9902 19.2259 19.9122 PRESSURE: 42037000 637.305 -104.569 352.912 -104.569 -53.9199 171.678 352.912 171.678 27.2829 GPRESSURE: 42037000 576.722 -44.8789 449.72 -118.935 -110.778 108.928 138.17 265.292 170.134 PRESSAVG: 42037000 42.416 -10.3446 8.9358 -10.3446 -42.0857 17.534 8.9358 17.534 15.4495 GPRESSAVG: 42037000 42.0349 -10.6222 10.0501 -8.45066 -43.801 14.2247 10.1998 17.0933 15.8541 TIMING: 42037000 CPU: 7850.61, 0.00888677/step Wall: 7850.61, 0.00888677/step, 19.657 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42037000 1904.9466 10328.1205 6837.3350 76.5717 -67622.0231 -644.3050 0.0000 0.0000 21746.9234 -27372.4310 307.3168 -49119.3544 -27205.1911 311.0785 203.5559 212.0261 311437.7173 5.2600 4.6960 LDB: ============= START OF LOAD BALANCING ============== 7855.22 LDB: ============== END OF LOAD BALANCING =============== 7855.22 LDB: =============== DONE WITH MIGRATION ================ 7855.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7855.58 LDB: Largest compute 2505 load 0.039746 is 13.2% of average load 0.301712 LDB: Average compute 0.011354 is 3.8% of average load 0.301712 LDB: TIME 7855.59 LOAD: AVG 0.301712 MAX 0.324455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7855.59 LOAD: AVG 0.301712 MAX 0.324455 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7855.59 LOAD: AVG 0.301712 MAX 0.319814 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7855.59 LDB: =============== DONE WITH MIGRATION ================ 7855.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42037500 368.186 -67.1999 -83.7152 -67.1999 997.252 341.44 -83.7152 341.44 227.963 GPRESSURE: 42037500 365.715 -280.205 141.11 16.7184 865.508 332.465 -133.043 204.656 351.223 PRESSAVG: 42037500 -87.9169 11.4675 41.6232 11.4675 72.048 -39.4587 41.6232 -39.4587 16.5703 GPRESSAVG: 42037500 -87.8266 7.62126 40.9121 12.4034 72.6298 -36.9668 39.6452 -39.9232 14.507 TIMING: 42037500 CPU: 7855.08, 0.00894148/step Wall: 7855.08, 0.00894148/step, 19.7768 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42037500 1822.0859 10266.0761 6873.5303 77.2797 -68031.0156 -565.7950 0.0000 0.0000 21935.0280 -27622.8106 309.9750 -49557.8386 -27450.2337 308.7833 531.1339 527.4819 309807.4208 0.2338 -0.2300 PRESSURE: 42038000 126.61 -74.9121 -236.073 -74.9121 -283.833 12.8094 -236.073 12.8094 -636.725 GPRESSURE: 42038000 110.632 134.145 -258.442 -295.93 -164.45 109.609 -118.091 8.31802 -595.253 PRESSAVG: 42038000 -20.8035 38.1394 -25.2346 38.1394 31.7036 22.9678 -25.2346 22.9678 18.9808 GPRESSAVG: 42038000 -23.2442 39.2959 -24.6907 33.9812 29.9992 21.8114 -23.9452 24.4847 19.2735 TIMING: 42038000 CPU: 7859.54, 0.00893289/step Wall: 7859.54, 0.00893289/step, 19.7566 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42038000 1912.0735 10263.8452 6856.6318 69.0149 -67823.9299 -669.8682 0.0000 0.0000 21908.6732 -27483.5593 309.6025 -49392.2325 -27308.1111 308.3904 -264.6497 -216.3568 311871.3748 9.9603 8.6761 PRESSURE: 42038500 -470.378 -18.1315 -39.3732 -18.1315 23.5722 18.2208 -39.3732 18.2208 -1109.28 GPRESSURE: 42038500 -383.547 7.16783 9.88756 3.63969 43.8441 -97.993 -12.2094 303.447 -1131.53 PRESSAVG: 42038500 -36.4634 -1.37736 26.1554 -1.37736 19.2958 -20.0786 26.1554 -20.0786 -5.82252 GPRESSAVG: 42038500 -36.7379 -2.08557 24.8978 -2.27802 18.8945 -20.0479 26.223 -20.3577 -4.71632 TIMING: 42038500 CPU: 7864, 0.00891784/step Wall: 7864, 0.00891784/step, 19.722 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42038500 1865.1232 10424.9571 6799.4753 83.9096 -67712.2339 -697.2216 0.0000 0.0000 21819.2272 -27416.7631 308.3385 -49235.9903 -27250.1976 307.7896 -518.6962 -490.4121 311683.0233 -7.6634 -7.5199 LDB: ============= START OF LOAD BALANCING ============== 7869.52 LDB: ============== END OF LOAD BALANCING =============== 7869.52 LDB: =============== DONE WITH MIGRATION ================ 7869.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7869.87 LDB: Largest compute 280 load 0.039386 is 13.1% of average load 0.300359 LDB: Average compute 0.011339 is 3.8% of average load 0.300359 LDB: TIME 7869.87 LOAD: AVG 0.300359 MAX 0.331627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7869.88 LOAD: AVG 0.300359 MAX 0.331627 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7869.88 LOAD: AVG 0.300359 MAX 0.317933 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7869.88 LDB: =============== DONE WITH MIGRATION ================ 7869.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 42039000 148.379 -204.183 -198.706 -204.183 56.5264 -38.0463 -198.706 -38.0463 -299.838 GPRESSURE: 42039000 235.61 -106.507 -292.288 -285.36 116.17 -186.124 -107.903 30.5427 -368.469 PRESSAVG: 42039000 0.64137 1.48052 -35.0104 1.48052 14.218 6.7531 -35.0104 6.7531 -14.9136 GPRESSAVG: 42039000 0.58508 2.01454 -36.5513 1.22162 16.2092 7.20394 -32.6029 7.67212 -17.768 TIMING: 42039000 CPU: 7868.48, 0.0089535/step Wall: 7868.48, 0.0089535/step, 19.7997 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42039000 1865.2422 10217.9896 6867.9611 84.1709 -67687.7469 -661.6153 0.0000 0.0000 22005.0132 -27308.9852 310.9640 -49313.9984 -27136.5587 309.0672 -31.6440 -5.5633 311477.0303 -0.0181 -0.3246 PRESSURE: 42039500 68.3267 -71.6825 174.91 -71.6825 93.8505 224.296 174.91 224.296 40.4109 GPRESSURE: 42039500 136.981 26.9307 259.122 -66.5084 80.9898 142.474 206.648 224.053 43.5371 PRESSAVG: 42039500 -31.308 -65.6514 -20.0155 -65.6514 2.14359 36.5147 -20.0155 36.5147 1.46477 GPRESSAVG: 42039500 -32.6822 -68.2588 -17.6769 -64.1426 -0.415255 38.0725 -18.8201 35.5538 0.96728 TIMING: 42039500 CPU: 7872.95, 0.00893672/step Wall: 7872.95, 0.00893672/step, 19.7613 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42039500 1922.6126 10259.6943 6854.7683 78.8542 -67985.8492 -488.2570 0.0000 0.0000 21840.3550 -27517.8217 308.6371 -49358.1767 -27347.0226 308.5006 67.5294 87.1695 310751.0998 -9.2332 -10.7100 WRITING COORDINATES TO DCD FILE AT STEP 42040000 WRITING COORDINATES TO RESTART FILE AT STEP 42040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42040000 271.56 -148.803 106.891 -148.803 -474.146 -640.714 106.891 -640.714 16.705 GPRESSURE: 42040000 266.729 -292.694 52.7053 -85.8614 -388.982 -631.64 -21.7097 -737.628 -98.3942 PRESSAVG: 42040000 57.5386 -14.7599 -10.0584 -14.7599 -55.0358 48.8783 -10.0584 48.8783 3.60979 GPRESSAVG: 42040000 57.0149 -15.1706 -9.94583 -14.7947 -53.7218 50.8144 -11.8514 48.6796 3.89001 TIMING: 42040000 CPU: 7877.45, 0.00901424/step Wall: 7877.45, 0.00901424/step, 19.9315 hours remaining, 3689.937500 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: 42040000 1855.0839 10402.6885 6866.9340 73.2905 -67605.4501 -838.7995 0.0000 0.0000 22097.7493 -27148.5033 312.2745 -49246.2527 -26973.2129 309.6743 -61.9602 -73.5491 310933.9397 2.0375 2.3944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42040000 PRESSURE: 42040500 -152.232 -422.578 -414.64 -422.578 -94.936 499.983 -414.64 499.983 252.216 GPRESSURE: 42040500 -125.387 -230.756 -530.339 -279.362 -24.0066 504.63 -144.025 584.402 240.485 PRESSAVG: 42040500 -38.4283 -84.5631 -55.5582 -84.5631 3.94691 -12.9811 -55.5582 -12.9811 -26.203 GPRESSAVG: 42040500 -39.3587 -83.3665 -56.2003 -82.6109 4.59289 -11.6425 -55.4413 -15.7878 -26.6124 TIMING: 42040500 CPU: 7881.97, 0.00904126/step Wall: 7881.97, 0.00904126/step, 19.99 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42040500 1890.7241 10451.6197 6842.5512 87.3390 -67672.3493 -661.7420 0.0000 0.0000 22051.2119 -27010.6453 311.6168 -49061.8572 -26833.3699 311.0808 1.6827 30.3638 310703.2147 -20.2281 -20.4594 LDB: ============= START OF LOAD BALANCING ============== 7883.92 LDB: ============== END OF LOAD BALANCING =============== 7883.92 LDB: =============== DONE WITH MIGRATION ================ 7883.92 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7884.29 LDB: Largest compute 2520 load 0.039267 is 13.0% of average load 0.301522 LDB: Average compute 0.011345 is 3.8% of average load 0.301522 LDB: TIME 7884.29 LOAD: AVG 0.301522 MAX 0.331119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7884.29 LOAD: AVG 0.301522 MAX 0.331119 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7884.29 LOAD: AVG 0.301522 MAX 0.319567 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7884.3 LDB: =============== DONE WITH MIGRATION ================ 7884.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42041000 172.31 178.668 -281.564 178.668 -477.084 -380.753 -281.564 -380.753 -177.601 GPRESSURE: 42041000 132.507 275.092 -26.1246 200.095 -233.862 -275.293 -509.737 -378.217 -325.61 PRESSAVG: 42041000 -8.68036 -16.031 -48.3007 -16.031 -18.6567 56.0662 -48.3007 56.0662 29.9001 GPRESSAVG: 42041000 -7.29242 -14.5941 -46.1939 -14.2179 -17.761 53.2471 -46.2899 58.4792 29.8616 TIMING: 42041000 CPU: 7886.47, 0.00899287/step Wall: 7886.47, 0.00899287/step, 19.8817 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42041000 1844.8179 10280.3602 6871.6525 82.9077 -67823.4473 -520.4323 0.0000 0.0000 22056.4079 -27207.7335 311.6902 -49264.1413 -27030.4623 311.0211 -160.7917 -142.3217 312028.5521 0.8543 1.6027 PRESSURE: 42041500 995.356 11.8957 179.981 11.8957 428.02 301.087 179.981 301.087 534.297 GPRESSURE: 42041500 891.545 -4.39101 151.66 -28.9497 621.663 110.418 198.39 310.347 540.678 PRESSAVG: 42041500 -20.3502 32.7279 -12.6886 32.7279 4.33251 -3.30014 -12.6886 -3.30014 23.5881 GPRESSAVG: 42041500 -21.6176 35.7762 -12.9047 32.1113 4.46745 -2.6847 -11.5517 -3.93455 24.3747 TIMING: 42041500 CPU: 7890.95, 0.00896537/step Wall: 7890.95, 0.00896537/step, 19.8197 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42041500 1855.6336 10311.2287 6815.5753 101.6567 -67769.0394 -566.6817 0.0000 0.0000 22126.8379 -27124.7888 312.6855 -49251.6267 -26963.9467 310.6251 652.5578 684.6288 308221.9305 2.5234 2.4082 PRESSURE: 42042000 -54.7706 -13.0026 360.721 -13.0026 -90.2776 257.758 360.721 257.758 -57.4242 GPRESSURE: 42042000 -170.278 -132.485 302.126 -6.83336 30.7548 283.135 389.507 66.0443 -42.8583 PRESSAVG: 42042000 -44.0599 0.715598 -14.8599 0.715597 -26.4725 -10.807 -14.8599 -10.807 -1.34032 GPRESSAVG: 42042000 -44.3151 -0.866297 -14.2722 1.81552 -27.5308 -13.0959 -15.0112 -9.24632 -3.43252 TIMING: 42042000 CPU: 7895.45, 0.00900035/step Wall: 7895.45, 0.00900035/step, 19.8958 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42042000 1861.1847 10388.3154 6898.8597 92.7676 -67533.9333 -711.7414 0.0000 0.0000 21921.3559 -27083.1915 309.7817 -49004.5474 -26909.2550 311.0111 -67.4908 -60.7938 310138.4985 -23.9576 -25.0928 LDB: ============= START OF LOAD BALANCING ============== 7898.3 LDB: ============== END OF LOAD BALANCING =============== 7898.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7898.3 LDB: ============= START OF LOAD BALANCING ============== 7898.66 LDB: Largest compute 100 load 0.038651 is 12.8% of average load 0.301721 LDB: Average compute 0.011350 is 3.8% of average load 0.301721 LDB: TIME 7898.66 LOAD: AVG 0.301721 MAX 0.324648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7898.67 LOAD: AVG 0.301721 MAX 0.324648 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7898.67 LOAD: AVG 0.301721 MAX 0.319574 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7898.67 LDB: =============== DONE WITH MIGRATION ================ 7898.67 Info: useSync: 1 useProxySync: 0 PRESSURE: 42042500 386.977 85.3364 9.99805 85.3364 256.839 -137.189 9.99805 -137.189 -287.555 GPRESSURE: 42042500 446.441 169.446 -7.58292 -63.905 203.186 -209.023 103.768 -34.981 -273.467 PRESSAVG: 42042500 -4.40333 46.6169 7.38781 46.6169 -105.78 3.22043 7.38781 3.22043 -4.86642 GPRESSAVG: 42042500 -5.51055 47.3288 6.24852 45.2191 -104.992 4.15088 7.18058 4.98766 -3.46418 TIMING: 42042500 CPU: 7899.95, 0.00899793/step Wall: 7899.95, 0.00899793/step, 19.8892 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42042500 1887.9415 10450.8499 6876.6579 103.7728 -67975.9694 -527.1189 0.0000 0.0000 21715.1093 -27468.7568 306.8672 -49183.8661 -27306.5497 308.8253 118.7537 125.3867 310573.1327 -38.3499 -37.9889 PRESSURE: 42043000 -241.419 178.593 10.3825 178.593 220.554 -101.797 10.3825 -101.797 250.142 GPRESSURE: 42043000 -154.266 232.399 -129.653 277.082 293.566 -3.80657 -79.1981 39.073 159.602 PRESSAVG: 42043000 35.8483 -5.99136 -5.29484 -5.99136 -51.9794 26.4595 -5.29484 26.4595 -12.9187 GPRESSAVG: 42043000 35.9983 -6.48817 -6.04487 -5.01049 -51.6744 25.7809 -7.98158 27.7282 -13.067 TIMING: 42043000 CPU: 7904.42, 0.00894147/step Wall: 7904.42, 0.00894147/step, 19.7631 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42043000 1888.7021 10293.6685 6818.7347 85.3612 -67669.7454 -584.9347 0.0000 0.0000 21743.3018 -27424.9119 307.2656 -49168.2136 -27247.4174 307.4568 76.4259 99.6337 311771.4862 -9.6833 -9.5810 PRESSURE: 42043500 -440.841 189.407 4.01803 189.407 -44.323 -350.913 4.01803 -350.913 102.202 GPRESSURE: 42043500 -254.209 132.031 75.0317 310.728 -84.6046 -552.803 110.663 -273.566 22.5785 PRESSAVG: 42043500 -31.0192 90.1637 6.49828 90.1637 33.3941 6.1244 6.49828 6.1244 -16.5343 GPRESSAVG: 42043500 -30.5943 88.9966 6.06206 89.4204 33.887 5.97367 5.44684 7.73914 -16.699 TIMING: 42043500 CPU: 7908.96, 0.00908003/step Wall: 7908.96, 0.00908004/step, 20.0681 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42043500 1946.5436 10384.1763 6795.0077 80.1575 -67626.5087 -691.8183 0.0000 0.0000 22207.1130 -26905.3290 313.8199 -49112.4420 -26730.4358 310.6403 -127.6540 -105.4118 312263.9754 -4.7198 -4.4688 LDB: ============= START OF LOAD BALANCING ============== 7912.7 LDB: ============== END OF LOAD BALANCING =============== 7912.7 LDB: =============== DONE WITH MIGRATION ================ 7912.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7913.06 LDB: Largest compute 2505 load 0.037924 is 12.6% of average load 0.301872 LDB: Average compute 0.011342 is 3.8% of average load 0.301872 LDB: TIME 7913.06 LOAD: AVG 0.301872 MAX 0.327609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7913.07 LOAD: AVG 0.301872 MAX 0.327609 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7913.07 LOAD: AVG 0.301872 MAX 0.319847 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7913.07 LDB: =============== DONE WITH MIGRATION ================ 7913.07 Info: useSync: 1 useProxySync: 0 PRESSURE: 42044000 -147.475 144.72 -191.823 144.72 -250.169 -252.125 -191.823 -252.125 -598.987 GPRESSURE: 42044000 -277.101 128.2 -166.823 401.346 -153.384 -114.482 -278.352 -230.487 -575.898 PRESSAVG: 42044000 58.4362 -24.4409 -34.5064 -24.4409 -35.3462 19.7178 -34.5064 19.7178 32.2339 GPRESSAVG: 42044000 59.213 -23.3702 -36.2104 -23.2974 -36.01 21.247 -33.5391 20.1853 32.0523 TIMING: 42044000 CPU: 7913.48, 0.00902358/step Wall: 7913.48, 0.00902358/step, 19.9421 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42044000 1861.5382 10385.5245 6880.6911 95.3332 -67380.8615 -715.4542 0.0000 0.0000 21890.7732 -26982.4555 309.3496 -48873.2286 -26814.8584 311.0510 -332.2104 -335.4611 310539.1679 18.4413 18.4184 PRESSURE: 42044500 -498.687 -212.027 -57.6752 -212.027 -491.698 127.086 -57.6752 127.086 -254.213 GPRESSURE: 42044500 -411.999 -220.406 -76.616 -93.6106 -433.176 326.796 242.519 116.158 -333.15 PRESSAVG: 42044500 92.5869 3.13749 5.92004 3.13749 -86.4483 60.3402 5.92004 60.3402 -26.5192 GPRESSAVG: 42044500 91.197 5.78824 6.06987 2.65474 -87.073 57.6167 8.92387 58.5375 -25.9112 TIMING: 42044500 CPU: 7917.93, 0.00891448/step Wall: 7917.93, 0.00891448/step, 19.6998 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42044500 1917.2345 10305.7487 6849.0546 88.5720 -67572.7809 -611.4347 0.0000 0.0000 22071.0298 -26952.5761 311.8969 -49023.6059 -26775.1886 311.2558 -414.8661 -392.7752 311795.4417 -6.7935 -7.2624 WRITING COORDINATES TO DCD FILE AT STEP 42045000 WRITING COORDINATES TO RESTART FILE AT STEP 42045000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42045000 -531.923 -110.438 -97.9179 -110.438 96.2249 156.599 -97.9179 156.599 -667.308 GPRESSURE: 42045000 -356.608 -75.0176 -92.384 -48.1417 139.868 259.668 -269.83 70.0288 -830.011 PRESSAVG: 42045000 31.1721 40.4491 -2.26638 40.4491 -21.3012 97.0792 -2.26638 97.0792 -38.7409 GPRESSAVG: 42045000 32.6404 41.5263 -2.02447 39.7404 -21.5278 96.3417 -4.74772 98.2205 -40.8146 TIMING: 42045000 CPU: 7922.46, 0.00904854/step Wall: 7922.46, 0.00904854/step, 19.9948 hours remaining, 3689.937500 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: 42045000 1860.0103 10311.9959 6822.5687 89.9937 -67517.9258 -805.0722 0.0000 0.0000 22032.2419 -27206.1874 311.3487 -49238.4294 -27036.8937 309.9361 -367.6686 -348.9171 311651.6272 -9.6233 -9.9007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42045000 WRITING VELOCITIES TO RESTART FILE AT STEP 42045000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7927.12 LDB: ============== END OF LOAD BALANCING =============== 7927.12 LDB: =============== DONE WITH MIGRATION ================ 7927.12 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7927.48 LDB: Largest compute 280 load 0.038119 is 12.7% of average load 0.300680 LDB: Average compute 0.011355 is 3.8% of average load 0.300680 LDB: TIME 7927.49 LOAD: AVG 0.30068 MAX 0.327213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7927.49 LOAD: AVG 0.30068 MAX 0.327213 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7927.49 LOAD: AVG 0.30068 MAX 0.318617 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7927.49 LDB: =============== DONE WITH MIGRATION ================ 7927.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42045500 -243.337 -161.821 58.8179 -161.821 -244.845 324.823 58.8179 324.823 77.1687 GPRESSURE: 42045500 -220.832 -177.532 225.778 -47.1303 -264.387 253.002 68.4506 319.367 136.564 PRESSAVG: 42045500 36.3738 -18.2645 -5.67764 -18.2645 -59.2911 37.6758 -5.67764 37.6758 7.93481 GPRESSAVG: 42045500 35.847 -18.4786 -5.45259 -20.1222 -58.7668 36.7549 -4.49759 35.4284 6.94891 TIMING: 42045500 CPU: 7926.99, 0.0090622/step Wall: 7926.99, 0.0090622/step, 20.0237 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42045500 1838.9806 10360.9610 6893.7020 87.0956 -67819.0907 -642.2494 0.0000 0.0000 22094.8037 -27185.7973 312.2328 -49280.6010 -27011.1470 310.0812 -137.0047 -116.2184 311136.9163 -4.9942 -5.3236 PRESSURE: 42046000 -536.537 61.8092 -161.146 61.8092 217.435 -337.113 -161.146 -337.113 453.725 GPRESSURE: 42046000 -392.961 287.883 -181.457 -65.1032 218.783 -266.464 -82.0725 -158.524 439.1 PRESSAVG: 42046000 1.11469 -56.0593 6.35234 -56.0593 0.953638 24.7602 6.35234 24.7602 -0.779285 GPRESSAVG: 42046000 0.405317 -55.2469 6.81469 -55.4164 1.96395 26.165 5.74606 26.7295 0.519115 TIMING: 42046000 CPU: 7931.46, 0.00894139/step Wall: 7931.46, 0.00894139/step, 19.7555 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42046000 1821.6348 10221.4290 6830.2816 82.0699 -67795.3465 -428.2476 0.0000 0.0000 22177.9949 -27090.1840 313.4084 -49268.1788 -26914.6810 309.7540 44.8743 88.3071 311697.1275 0.4297 0.9628 PRESSURE: 42046500 109.28 56.2788 84.6836 56.2788 15.0023 -84.5328 84.6836 -84.5328 -406.667 GPRESSURE: 42046500 93.5738 -22.6101 187.052 149.942 142.526 -19.3322 -159.872 -111.268 -401.147 PRESSAVG: 42046500 26.1291 -11.9541 44.4088 -11.9541 11.8075 -3.8078 44.4088 -3.8078 -1.49995 GPRESSAVG: 42046500 27.5614 -10.3004 44.1634 -10.0721 10.8428 -2.85182 45.3643 -3.34234 0.043641 TIMING: 42046500 CPU: 7935.93, 0.00893622/step Wall: 7935.93, 0.00893622/step, 19.7428 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42046500 1888.2208 10204.7665 6880.2409 75.1157 -67747.5835 -514.2936 0.0000 0.0000 22091.2546 -27122.2785 312.1827 -49213.5332 -26944.4853 310.9228 -94.1282 -55.0161 311225.9262 12.1455 12.8160 LDB: ============= START OF LOAD BALANCING ============== 7941.45 LDB: ============== END OF LOAD BALANCING =============== 7941.45 LDB: =============== DONE WITH MIGRATION ================ 7941.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7941.81 LDB: Largest compute 2505 load 0.038789 is 12.9% of average load 0.301128 LDB: Average compute 0.011349 is 3.8% of average load 0.301128 LDB: TIME 7941.81 LOAD: AVG 0.301128 MAX 0.331744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7941.82 LOAD: AVG 0.301128 MAX 0.331744 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7941.82 LOAD: AVG 0.301128 MAX 0.318985 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7941.82 LDB: =============== DONE WITH MIGRATION ================ 7941.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 42047000 169.271 -198.921 202.577 -198.921 -415.095 -365.493 202.577 -365.493 -642.718 GPRESSURE: 42047000 22.5003 -139.859 163.219 -157.69 -251.264 -257.025 135.497 -283.462 -567.438 PRESSAVG: 42047000 24.2264 25.0916 3.62 25.0916 -9.42494 6.73193 3.62 6.73193 7.25785 GPRESSAVG: 42047000 24.4007 25.0308 3.56539 24.7095 -8.94129 6.52426 1.61204 6.73475 7.18208 TIMING: 42047000 CPU: 7940.41, 0.0089726/step Wall: 7940.41, 0.0089726/step, 19.822 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42047000 1870.4828 10501.8335 6899.1849 89.8570 -67551.7400 -643.1082 0.0000 0.0000 21764.9280 -27068.5619 307.5712 -48833.4900 -26902.5123 310.0626 -296.1803 -265.4006 310346.4552 7.3531 7.5472 PRESSURE: 42047500 72.6498 168.133 -61.3205 168.133 8.1206 97.5336 -61.3205 97.5336 642.657 GPRESSURE: 42047500 123.023 218.114 147.858 266.497 46.7615 23.6975 -87.2886 98.1916 583.647 PRESSAVG: 42047500 -15.7224 61.495 47.5575 61.495 22.4602 -5.80827 47.5575 -5.80827 -12.3299 GPRESSAVG: 42047500 -15.8278 60.9494 46.8461 59.6902 23.4014 -7.38874 48.5909 -5.85071 -13.2763 TIMING: 42047500 CPU: 7944.89, 0.00895652/step Wall: 7944.89, 0.00895652/step, 19.7852 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42047500 1837.7326 10378.1440 6856.7392 79.9312 -67518.9427 -726.5718 0.0000 0.0000 21964.9817 -27127.9857 310.3982 -49092.9675 -26960.3241 310.7155 241.1424 251.1440 311423.0906 -1.8641 -1.9009 PRESSURE: 42048000 68.3459 218.835 37.5399 218.835 -159.357 256.794 37.5399 256.794 -78.6056 GPRESSURE: 42048000 -37.2339 -97.0807 -14.3059 65.5233 -174.142 15.9686 -33.9878 130.998 7.52608 PRESSAVG: 42048000 51.469 23.2573 -34.136 23.2573 -25.2201 29.255 -34.136 29.255 18.5206 GPRESSAVG: 42048000 52.5671 21.3571 -33.0583 23.4057 -26.8683 29.685 -34.3999 28.9491 18.9144 TIMING: 42048000 CPU: 7949.34, 0.00888798/step Wall: 7949.34, 0.00888798/step, 19.6326 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42048000 1867.3318 10401.6142 6907.7638 92.5303 -67662.9251 -684.7218 0.0000 0.0000 21799.8890 -27278.5178 308.0652 -49078.4068 -27113.6250 310.7944 -56.5391 -67.9499 311118.7779 14.9231 14.8711 PRESSURE: 42048500 -194.021 194.233 79.5389 194.233 127.534 36.2626 79.5389 36.2626 -771.739 GPRESSURE: 42048500 -154.266 162.059 -46.4775 230.169 21.079 -64.4031 147.315 -65.1731 -683.726 PRESSAVG: 42048500 35.545 48.2338 3.43263 48.2338 -64.3874 68.3372 3.43263 68.3372 -38.6244 GPRESSAVG: 42048500 34.0733 49.0722 3.93161 47.8326 -65.1416 66.8677 4.24092 68.9083 -39.9516 TIMING: 42048500 CPU: 7953.79, 0.00890673/step Wall: 7953.79, 0.00890673/step, 19.6727 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42048500 1865.0156 10230.5548 6843.7660 73.7048 -67705.2316 -648.1205 0.0000 0.0000 21977.3693 -27362.9417 310.5733 -49340.3110 -27189.3165 309.5054 -279.4087 -272.3043 312676.4306 -22.4889 -23.6733 LDB: ============= START OF LOAD BALANCING ============== 7955.73 LDB: ============== END OF LOAD BALANCING =============== 7955.73 LDB: =============== DONE WITH MIGRATION ================ 7955.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7956.09 LDB: Largest compute 2505 load 0.038082 is 12.7% of average load 0.300863 LDB: Average compute 0.011301 is 3.8% of average load 0.300863 LDB: TIME 7956.1 LOAD: AVG 0.300863 MAX 0.3238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7956.1 LOAD: AVG 0.300863 MAX 0.3238 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7956.1 LOAD: AVG 0.300863 MAX 0.317711 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7956.1 LDB: =============== DONE WITH MIGRATION ================ 7956.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42049000 -298.741 -449.553 70.0213 -449.553 -430.989 42.9756 70.0213 42.9756 -137.982 GPRESSURE: 42049000 -274.009 -267.028 202.15 -502.952 -427.064 -14.6878 176.741 -85.8438 -125.105 PRESSAVG: 42049000 1.59673 49.9205 46.022 49.9205 -16.5001 8.20633 46.022 8.20633 5.95177 GPRESSAVG: 42049000 2.322 50.2681 43.5277 49.0912 -16.3596 9.37615 46.3284 9.89333 4.7663 TIMING: 42049000 CPU: 7958.25, 0.00893096/step Wall: 7958.25, 0.00893096/step, 19.725 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42049000 1867.9432 10296.5529 6860.4777 84.8908 -67643.6900 -720.9062 0.0000 0.0000 21897.3706 -27357.3610 309.4428 -49254.7316 -27191.7422 309.1179 -289.2373 -275.3929 312475.3119 -2.9839 -3.0904 PRESSURE: 42049500 33.4433 70.3178 226.963 70.3178 -108.089 -158.452 226.963 -158.452 -95.8425 GPRESSURE: 42049500 50.0808 113.425 279.579 -171.352 -15.2882 -115.451 288.456 60.8469 -147.999 PRESSAVG: 42049500 9.45354 -21.3226 21.8811 -21.3226 -45.9144 -20.6695 21.8811 -20.6695 4.59655 GPRESSAVG: 42049500 8.58104 -20.9075 23.6672 -22.4307 -44.8465 -20.6442 21.357 -19.4213 3.85069 TIMING: 42049500 CPU: 7962.71, 0.00890347/step Wall: 7962.71, 0.00890347/step, 19.6631 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42049500 1908.3693 10337.1290 6836.3538 79.3120 -68045.7178 -467.7778 0.0000 0.0000 21908.5142 -27443.8174 309.6003 -49352.3316 -27276.0182 309.3305 -56.8294 -37.7354 311120.5447 -10.6214 -10.8049 WRITING COORDINATES TO DCD FILE AT STEP 42050000 WRITING COORDINATES TO RESTART FILE AT STEP 42050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42050000 -207.008 6.47332 71.4872 6.47332 -118.748 75.3538 71.4872 75.3538 -374.677 GPRESSURE: 42050000 -41.3458 110.621 164.716 5.64211 -200.696 34.7766 -31.742 -49.2635 -475.657 PRESSAVG: 42050000 40.642 29.83 -13.845 29.83 -44.1099 -9.9937 -13.845 -9.9937 13.1234 GPRESSAVG: 42050000 41.5768 31.6951 -13.2316 29.3556 -41.8769 -9.13614 -13.6129 -10.9884 13.3 TIMING: 42050000 CPU: 7967.19, 0.00896176/step Wall: 7967.19, 0.00896176/step, 19.7906 hours remaining, 3689.937500 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: 42050000 1875.0863 10347.3314 6828.8049 84.2935 -67601.1696 -728.0623 0.0000 0.0000 21742.1466 -27451.5692 307.2493 -49193.7158 -27282.3247 308.3385 -233.4779 -239.2328 311355.1041 3.2185 4.3333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42050000 WRITING VELOCITIES TO RESTART FILE AT STEP 42050000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7970.05 LDB: ============== END OF LOAD BALANCING =============== 7970.05 LDB: =============== DONE WITH MIGRATION ================ 7970.05 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7970.41 LDB: Largest compute 2505 load 0.038281 is 12.8% of average load 0.299594 LDB: Average compute 0.011298 is 3.8% of average load 0.299594 LDB: TIME 7970.41 LOAD: AVG 0.299594 MAX 0.322402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7970.41 LOAD: AVG 0.299594 MAX 0.322402 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7970.42 LOAD: AVG 0.299594 MAX 0.316728 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7970.42 LDB: =============== DONE WITH MIGRATION ================ 7970.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 42050500 50.0679 -484.67 -261.311 -484.67 164.363 -254.864 -261.311 -254.864 -499.922 GPRESSURE: 42050500 -10.1543 -361.726 -176.917 -545.378 206.212 -358.526 -119.566 -4.5381 -473.653 PRESSAVG: 42050500 49.095 70.2934 39.2018 70.2934 -64.6089 4.7989 39.2018 4.7989 -17.4622 GPRESSAVG: 42050500 48.3081 69.8487 37.5263 68.8003 -65.6783 2.37139 38.0641 3.55798 -19.3442 TIMING: 42050500 CPU: 7971.69, 0.0090018/step Wall: 7971.69, 0.0090018/step, 19.8777 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42050500 1876.3370 10321.6247 6854.6558 77.0677 -67860.6239 -474.6505 0.0000 0.0000 21984.4784 -27221.1107 310.6738 -49205.5891 -27054.2653 309.3223 -95.1637 -92.5320 312042.8778 -10.9920 -12.2381 PRESSURE: 42051000 -202.258 136.827 -103.063 136.827 -282.003 -80.3955 -103.063 -80.3955 -515.649 GPRESSURE: 42051000 -225.428 199.099 237.846 38.8257 -204.427 108.674 -52.5059 -129.814 -541.788 PRESSAVG: 42051000 45.1501 44.9249 49.1554 44.9249 0.652359 -34.5797 49.1554 -34.5797 -10.7222 GPRESSAVG: 42051000 44.5019 44.8646 47.9942 45.203 1.65684 -33.125 48.9007 -36.259 -11.4687 TIMING: 42051000 CPU: 7976.18, 0.00898422/step Wall: 7976.18, 0.00898422/step, 19.8377 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42051000 1876.0141 10356.2826 6874.9194 74.8055 -67799.6294 -702.8353 0.0000 0.0000 21765.9865 -27554.4566 307.5861 -49320.4431 -27384.0075 308.7756 -333.3034 -323.8812 311559.4103 11.6934 11.5633 PRESSURE: 42051500 55.41 -7.53567 -173.917 -7.53567 -117.697 -81.6516 -173.917 -81.6516 -553.074 GPRESSURE: 42051500 86.4001 -190.235 -137.174 -19.7718 -121.22 68.1768 -303.485 -7.83527 -550.17 PRESSAVG: 42051500 37.4681 57.0405 36.6573 57.0405 -49.2706 46.9657 36.6573 46.9657 -8.24248 GPRESSAVG: 42051500 37.8594 57.8936 36.7846 57.9929 -48.6079 45.4417 35.8581 47.9129 -7.26399 TIMING: 42051500 CPU: 7980.63, 0.00890803/step Wall: 7980.63, 0.00890803/step, 19.6682 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42051500 1885.0158 10306.3834 6796.7030 85.6175 -67944.8382 -388.9033 0.0000 0.0000 21960.5167 -27299.5052 310.3352 -49260.0219 -27121.6370 308.9521 -205.1201 -194.9966 310996.5749 -6.6817 -6.0042 LDB: ============= START OF LOAD BALANCING ============== 7984.36 LDB: ============== END OF LOAD BALANCING =============== 7984.36 LDB: =============== DONE WITH MIGRATION ================ 7984.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7984.72 LDB: Largest compute 2505 load 0.039098 is 12.9% of average load 0.302228 LDB: Average compute 0.011339 is 3.8% of average load 0.302228 LDB: TIME 7984.72 LOAD: AVG 0.302228 MAX 0.325386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7984.73 LOAD: AVG 0.302228 MAX 0.325386 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7984.73 LOAD: AVG 0.302228 MAX 0.319206 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7984.73 LDB: =============== DONE WITH MIGRATION ================ 7984.73 Info: useSync: 1 useProxySync: 0 PRESSURE: 42052000 -298.016 -73.5693 -331.2 -73.5693 -536.65 56.6966 -331.2 56.6966 -197.292 GPRESSURE: 42052000 -240.811 -224.107 -290.714 -25.6132 -450.576 343.659 -148.195 -98.3553 -334.982 PRESSAVG: 42052000 48.6788 -42.4381 47.3561 -42.4381 2.46823 -4.42871 47.3561 -4.42871 14.5248 GPRESSAVG: 42052000 48.2158 -40.7095 47.6859 -43.9633 1.37523 -2.73226 49.9229 -5.1598 13.9252 TIMING: 42052000 CPU: 7985.1, 0.00893985/step Wall: 7985.1, 0.00893985/step, 19.7372 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42052000 1881.7931 10391.9764 6855.8717 81.5878 -67711.2708 -684.3876 0.0000 0.0000 21794.2217 -27390.2076 307.9852 -49184.4293 -27218.6726 309.0471 -343.9858 -342.1227 312153.6777 21.8906 21.1721 PRESSURE: 42052500 58.2945 0.133527 -232.587 0.133527 325.975 330.813 -232.587 330.813 -64.2384 GPRESSURE: 42052500 166.493 -75.7043 -3.0294 200.384 353.043 265.804 -251.451 199.506 -81.5934 PRESSAVG: 42052500 57.9868 -14.7588 33.314 -14.7588 -51.0375 2.9567 33.314 2.9567 7.18348 GPRESSAVG: 42052500 58.9076 -14.0485 34.4184 -12.6541 -52.0389 2.37714 31.7969 5.72491 7.74027 TIMING: 42052500 CPU: 7989.57, 0.0089251/step Wall: 7989.57, 0.0089251/step, 19.7034 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42052500 1876.7287 10259.5004 6842.9364 78.6928 -67848.2321 -546.7338 0.0000 0.0000 21837.9684 -27499.1392 308.6034 -49337.1076 -27328.1617 309.6231 106.6770 145.9807 311366.1163 4.7109 4.8697 PRESSURE: 42053000 230.657 -107.931 -62.6165 -107.931 -81.7939 -50.1354 -62.6165 -50.1354 -1.23144 GPRESSURE: 42053000 215.097 -77.0737 -11.7768 -104.997 0.539243 -132.184 -103.655 40.1571 -46.9699 PRESSAVG: 42053000 70.9083 10.9369 76.6498 10.9369 -89.5881 -3.10223 76.6498 -3.10223 -14.7026 GPRESSAVG: 42053000 70.8085 9.81503 75.7406 12.0975 -89.8679 -3.66925 76.9709 -2.97005 -14.8462 TIMING: 42053000 CPU: 7994.01, 0.00888435/step Wall: 7994.01, 0.00888435/step, 19.6122 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42053000 1820.9300 10358.7517 6867.7076 82.4963 -67502.5598 -648.0345 0.0000 0.0000 21828.9070 -27191.8018 308.4753 -49020.7087 -27024.8952 309.0614 49.2106 56.2222 312681.3713 -11.1275 -11.3018 LDB: ============= START OF LOAD BALANCING ============== 7998.62 LDB: ============== END OF LOAD BALANCING =============== 7998.62 LDB: =============== DONE WITH MIGRATION ================ 7998.63 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7998.98 LDB: Largest compute 2988 load 0.034859 is 11.6% of average load 0.301121 LDB: Average compute 0.011315 is 3.8% of average load 0.301121 LDB: TIME 7998.99 LOAD: AVG 0.301121 MAX 0.321438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 7998.99 LOAD: AVG 0.301121 MAX 0.321438 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 7998.99 LOAD: AVG 0.301121 MAX 0.318506 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 7998.99 LDB: =============== DONE WITH MIGRATION ================ 7998.99 Info: useSync: 1 useProxySync: 0 PRESSURE: 42053500 192.921 416.569 59.8192 416.569 428.146 -225.42 59.8192 -225.42 112.411 GPRESSURE: 42053500 223.512 319.587 27.8639 466.901 479.619 -183.327 -137.909 -314.475 122.399 PRESSAVG: 42053500 13.6626 8.67438 -31.2667 8.67438 -84.8871 8.33439 -31.2667 8.33439 -4.85379 GPRESSAVG: 42053500 12.9327 10.7503 -29.3552 8.41493 -86.2852 10.2407 -33.1253 7.18977 -3.59813 TIMING: 42053500 CPU: 7998.47, 0.00891821/step Wall: 7998.47, 0.00891821/step, 19.6857 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42053500 1896.0419 10174.2563 6826.3790 83.9480 -67642.7553 -527.2573 0.0000 0.0000 21958.8284 -27230.5590 310.3113 -49189.3874 -27053.1710 309.2009 244.4929 275.1764 311183.5468 -25.3594 -25.6502 PRESSURE: 42054000 676.506 -48.186 326.827 -48.186 268.723 -430.536 326.827 -430.536 225.695 GPRESSURE: 42054000 610.548 -98.2736 285.479 308.13 254.295 -492.361 481.011 -315.773 422.824 PRESSAVG: 42054000 73.237 -8.49987 9.60508 -8.49987 -53.2115 26.365 9.60508 26.365 15.8639 GPRESSAVG: 42054000 72.0881 -9.45465 9.18768 -8.26714 -53.2263 25.4443 7.45539 26.977 15.3401 TIMING: 42054000 CPU: 8002.95, 0.00896148/step Wall: 8002.95, 0.00896148/step, 19.78 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42054000 1884.9905 10364.4441 6904.1072 84.3845 -67580.3809 -670.6719 0.0000 0.0000 22014.7404 -26998.3861 311.1014 -49013.1265 -26814.9444 310.5161 390.3081 429.2223 311156.2589 11.9631 11.4006 PRESSURE: 42054500 -456.556 -29.2113 -5.8577 -29.2113 27.0624 252.269 -5.8577 252.269 -18.4062 GPRESSURE: 42054500 -259.34 -114.367 141.682 6.04587 -77.5146 205.626 248.639 336.754 5.79797 PRESSAVG: 42054500 -32.0479 45.261 17.679 45.261 -19.5491 17.5097 17.679 17.5097 -7.92912 GPRESSAVG: 42054500 -31.3695 48.898 17.9848 45.1505 -21.1178 18.8621 19.9326 20.2959 -7.90955 TIMING: 42054500 CPU: 8007.45, 0.00899482/step Wall: 8007.45, 0.00899482/step, 19.8523 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42054500 1871.3986 10389.6872 6857.4287 71.7573 -67825.9708 -623.0175 0.0000 0.0000 21946.5224 -27312.1941 310.1374 -49258.7165 -27137.4521 311.0072 -149.3000 -110.3523 311478.1661 -19.8420 -20.1323 LDB: ============= START OF LOAD BALANCING ============== 8012.98 LDB: ============== END OF LOAD BALANCING =============== 8012.98 LDB: =============== DONE WITH MIGRATION ================ 8012.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8013.33 LDB: Largest compute 2513 load 0.037866 is 12.6% of average load 0.301372 LDB: Average compute 0.011342 is 3.8% of average load 0.301372 LDB: TIME 8013.34 LOAD: AVG 0.301372 MAX 0.327343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8013.34 LOAD: AVG 0.301372 MAX 0.327343 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8013.34 LOAD: AVG 0.301372 MAX 0.319181 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8013.34 LDB: =============== DONE WITH MIGRATION ================ 8013.34 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42055000 WRITING COORDINATES TO RESTART FILE AT STEP 42055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42055000 -355.566 195.498 -232.984 195.498 118.282 -438.419 -232.984 -438.419 65.8775 GPRESSURE: 42055000 -416.986 16.0557 -160.05 157.346 118.325 -479.061 -236.902 -538.09 204.43 PRESSAVG: 42055000 28.5297 64.9606 -16.4243 64.9606 -24.4595 15.7106 -16.4243 15.7106 -28.8513 GPRESSAVG: 42055000 26.6206 63.6026 -16.9081 64.2005 -24.406 17.1845 -17.2426 15.4102 -30.3228 TIMING: 42055000 CPU: 8011.96, 0.00903861/step Wall: 8011.96, 0.00903861/step, 19.9477 hours remaining, 3689.937500 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: 42055000 1911.4725 10234.5977 6890.1495 82.3706 -68052.2657 -264.3460 0.0000 0.0000 22091.8194 -27106.2020 312.1907 -49198.0214 -26933.2750 310.0647 -57.1357 -31.4104 311357.4340 -8.2603 -9.3694 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42055000 PRESSURE: 42055500 -52.597 256.661 97.7628 256.661 -219.315 -87.4692 97.7628 -87.4692 765.962 GPRESSURE: 42055500 -129.878 82.9031 -56.8764 223.43 -63.4086 62.5052 -87.6111 -58.2065 690.329 PRESSAVG: 42055500 23.5812 28.9845 7.34561 28.9845 -4.53165 0.27387 7.34561 0.27387 -12.805 GPRESSAVG: 42055500 23.8325 27.875 8.16174 30.0879 -3.0159 -0.125926 6.34733 3.61344 -13.237 TIMING: 42055500 CPU: 8016.46, 0.00899474/step Wall: 8016.46, 0.00899474/step, 19.8496 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42055500 1850.9863 10347.3176 6822.7349 93.4530 -68113.9499 -384.3005 0.0000 0.0000 22057.9318 -27325.8269 311.7118 -49383.7587 -27146.7098 310.8638 164.6835 165.6810 310636.4084 2.0815 2.5266 PRESSURE: 42056000 394.298 422.877 53.5317 422.877 92.3596 305.499 53.5317 305.499 43.3621 GPRESSURE: 42056000 401.159 354.341 88.4405 223.931 98.5667 239.84 -76.945 375.952 66.6812 PRESSAVG: 42056000 -17.2202 82.9236 -25.4067 82.9236 5.89747 53.8863 -25.4067 53.8863 1.20064 GPRESSAVG: 42056000 -16.9666 82.8732 -25.7699 82.7071 4.80644 53.3788 -25.6941 55.3801 0.166072 TIMING: 42056000 CPU: 8020.94, 0.0089564/step Wall: 8020.94, 0.0089564/step, 19.7638 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42056000 1850.6699 10442.5248 6912.5701 89.5166 -68043.3973 -286.1806 0.0000 0.0000 21801.0104 -27233.2860 308.0811 -49034.2964 -27064.7958 310.1799 176.6731 188.8022 312285.2751 -3.3740 -3.9980 PRESSURE: 42056500 250.596 533.137 468.743 533.137 -391.469 199.217 468.743 199.217 374.272 GPRESSURE: 42056500 189.999 406.483 318.378 299.906 -341.64 27.3222 380.179 136.331 464.03 PRESSAVG: 42056500 -4.18078 78.133 -34.6102 78.133 0.110258 68.8284 -34.6102 68.8284 -25.4958 GPRESSAVG: 42056500 -4.43702 77.6206 -35.2058 79.7938 0.251213 69.8788 -36.0199 66.7637 -23.9386 TIMING: 42056500 CPU: 8025.43, 0.00898677/step Wall: 8025.43, 0.00898677/step, 19.8296 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42056500 1900.3846 10301.1490 6862.9733 79.4633 -67980.8187 -342.7190 0.0000 0.0000 21836.5363 -27343.0311 308.5831 -49179.5674 -27170.9714 309.6853 77.7999 104.1295 312117.2427 -9.8554 -9.3748 LDB: ============= START OF LOAD BALANCING ============== 8027.38 LDB: ============== END OF LOAD BALANCING =============== 8027.38 LDB: =============== DONE WITH MIGRATION ================ 8027.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8027.74 LDB: Largest compute 2505 load 0.037014 is 12.4% of average load 0.299666 LDB: Average compute 0.011304 is 3.8% of average load 0.299666 LDB: TIME 8027.74 LOAD: AVG 0.299666 MAX 0.330769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8027.75 LOAD: AVG 0.299666 MAX 0.330769 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8027.75 LOAD: AVG 0.299666 MAX 0.316 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8027.75 LDB: =============== DONE WITH MIGRATION ================ 8027.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 42057000 98.2749 -124.88 -369.317 -124.88 -400.936 -486.657 -369.317 -486.657 38.4574 GPRESSURE: 42057000 266.428 -80.2921 -294.919 26.0362 -375.899 -276.453 -252.778 -236.446 -80.2239 PRESSAVG: 42057000 82.3858 34.0887 3.97949 34.0887 -32.3972 -18.57 3.97949 -18.57 28.9147 GPRESSAVG: 42057000 81.7106 34.462 4.4898 33.0504 -34.7363 -20.1389 2.16554 -18.0409 26.5853 TIMING: 42057000 CPU: 8029.96, 0.00905992/step Wall: 8029.96, 0.00905992/step, 19.9897 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42057000 1929.2980 10311.0358 6803.0251 96.8341 -67878.4931 -432.1026 0.0000 0.0000 21850.7320 -27319.6709 308.7837 -49170.4029 -27146.5604 309.5909 -88.0679 -63.2316 311471.9506 26.3011 24.5199 PRESSURE: 42057500 -394.66 -24.8663 -112.323 -24.8663 -321.743 -293.972 -112.323 -293.972 320.91 GPRESSURE: 42057500 -175.827 101.502 -122.101 -150.102 -433.94 -306.875 9.4604 -220.341 292.5 PRESSAVG: 42057500 2.49318 -37.1548 20.2763 -37.1548 -56.198 -0.314887 20.2763 -0.314887 28.5253 GPRESSAVG: 42057500 2.65916 -36.1568 20.5443 -39.286 -56.8955 -2.74081 21.7875 1.68585 29.9493 TIMING: 42057500 CPU: 8034.46, 0.0089856/step Wall: 8034.46, 0.0089856/step, 19.8245 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42057500 1818.4828 10479.4137 6896.7674 81.9860 -67599.1002 -682.4933 0.0000 0.0000 21934.7144 -27070.2291 309.9705 -49004.9435 -26905.8245 310.6339 -131.8309 -105.7555 312862.9429 -8.3932 -8.0957 PRESSURE: 42058000 -342.935 -178.058 257.611 -178.058 -203.5 128.587 257.611 128.587 73.0763 GPRESSURE: 42058000 -230.58 -219.53 250.611 -130.551 -236.451 93.7803 297.278 25.9908 44.9909 PRESSAVG: 42058000 29.3618 24.2891 92.9049 24.2891 -7.64307 63.1293 92.9049 63.1293 -3.91899 GPRESSAVG: 42058000 29.9697 25.8481 90.513 26.0941 -8.65633 63.9169 95.001 64.4719 -2.51404 TIMING: 42058000 CPU: 8038.94, 0.00896695/step Wall: 8038.94, 0.00896695/step, 19.7821 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42058000 1840.6117 10383.3933 6830.5507 85.4678 -67869.5665 -589.3569 0.0000 0.0000 21935.4408 -27383.4591 309.9808 -49318.8998 -27205.5591 310.3754 -157.7864 -140.6798 312375.4697 5.9332 6.2664 LDB: ============= START OF LOAD BALANCING ============== 8041.78 LDB: ============== END OF LOAD BALANCING =============== 8041.78 LDB: =============== DONE WITH MIGRATION ================ 8041.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8042.14 LDB: Largest compute 2505 load 0.039764 is 13.3% of average load 0.299445 LDB: Average compute 0.011296 is 3.8% of average load 0.299445 LDB: TIME 8042.14 LOAD: AVG 0.299445 MAX 0.32498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8042.15 LOAD: AVG 0.299445 MAX 0.32498 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8042.15 LOAD: AVG 0.299445 MAX 0.317405 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8042.15 LDB: =============== DONE WITH MIGRATION ================ 8042.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 42058500 362.194 -15.4879 187.924 -15.4879 183.181 155.966 187.924 155.966 -94.0318 GPRESSURE: 42058500 330.985 91.3813 111.367 98.1393 190.846 279.505 453.889 31.1282 17.7804 PRESSAVG: 42058500 55.8159 24.3294 75.847 24.3294 25.0457 -23.3853 75.847 -23.3853 -2.35459 GPRESSAVG: 42058500 56.3012 23.4205 75.8659 25.4707 24.9514 -23.681 75.7838 -25.0244 -1.34802 TIMING: 42058500 CPU: 8043.41, 0.00894616/step Wall: 8043.41, 0.00894616/step, 19.735 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42058500 1826.2651 10419.1423 6804.9751 79.6549 -68140.1438 -364.0229 0.0000 0.0000 21804.3670 -27569.7623 308.1285 -49374.1293 -27397.8847 308.9190 150.4478 179.8707 310699.6669 26.1690 26.6349 PRESSURE: 42059000 597.327 337.36 426.03 337.36 -133.762 341.268 426.03 341.268 -270.622 GPRESSURE: 42059000 486.212 408.952 508.806 206.262 114.562 247.426 433.252 293.556 -323.896 PRESSAVG: 42059000 33.073 -2.25211 -44.2172 -2.25211 -55.6085 2.28225 -44.2172 2.28225 -21.2415 GPRESSAVG: 42059000 32.1882 -2.12087 -43.6866 -1.45201 -58.259 4.03069 -43.8226 4.00451 -20.3793 TIMING: 42059000 CPU: 8047.89, 0.0089622/step Wall: 8047.89, 0.0089622/step, 19.7691 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42059000 1783.1730 10537.6859 6830.7172 88.5552 -68166.0440 -514.9045 0.0000 0.0000 21886.4631 -27554.3541 309.2887 -49440.8172 -27378.5156 308.5645 64.3144 92.2924 310383.7005 -14.5923 -15.4834 PRESSURE: 42059500 123.014 11.1859 -123.906 11.1859 105.637 331.02 -123.906 331.02 200.683 GPRESSURE: 42059500 173.04 142.094 -40.1935 -116.501 185.64 37.2371 20.654 329.106 192.635 PRESSAVG: 42059500 -32.7259 55.302 4.68311 55.302 -30.6466 7.75687 4.68311 7.75687 11.0422 GPRESSAVG: 42059500 -32.5295 56.3888 5.34056 57.0632 -29.8941 6.31818 8.12067 6.34807 10.5592 TIMING: 42059500 CPU: 8052.39, 0.00899126/step Wall: 8052.39, 0.00899125/step, 19.832 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42059500 1869.8579 10301.6120 6828.4444 80.8424 -67842.5627 -460.4739 0.0000 0.0000 21820.7480 -27401.5319 308.3600 -49222.2799 -27231.6911 309.3282 143.1115 183.7713 310010.4911 -17.4434 -17.2881 LDB: ============= START OF LOAD BALANCING ============== 8056.13 LDB: ============== END OF LOAD BALANCING =============== 8056.13 LDB: =============== DONE WITH MIGRATION ================ 8056.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8056.5 LDB: Largest compute 2485 load 0.037401 is 12.4% of average load 0.302228 LDB: Average compute 0.011361 is 3.8% of average load 0.302228 LDB: TIME 8056.5 LOAD: AVG 0.302228 MAX 0.330347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8056.5 LOAD: AVG 0.302228 MAX 0.330347 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8056.5 LOAD: AVG 0.302228 MAX 0.319986 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8056.51 LDB: =============== DONE WITH MIGRATION ================ 8056.51 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42060000 WRITING COORDINATES TO RESTART FILE AT STEP 42060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42060000 109.663 -116.983 430.524 -116.983 44.2362 10.5447 430.524 10.5447 -246.4 GPRESSURE: 42060000 329.597 -30.7646 408.458 -145.172 0.817653 -131.636 244.181 -27.9102 -338.199 PRESSAVG: 42060000 -15.7755 14.1907 55.4149 14.1907 11.5164 4.34322 55.4149 4.34322 -4.15269 GPRESSAVG: 42060000 -14.8981 12.853 55.6364 15.4763 9.19961 4.98235 58.0897 3.64917 -5.31186 TIMING: 42060000 CPU: 8056.91, 0.00904808/step Wall: 8056.91, 0.00904808/step, 19.956 hours remaining, 3689.937500 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: 42060000 1867.6194 10239.2399 6800.6282 74.7003 -67707.9107 -559.7107 0.0000 0.0000 21840.4179 -27445.0156 308.6380 -49285.4335 -27264.0465 309.5692 -30.8337 -2.5950 311582.9474 -2.8039 -3.6701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42060000 PRESSURE: 42060500 -118.997 -117.415 -333.485 -117.415 508.747 99.4781 -333.485 99.4781 -201.648 GPRESSURE: 42060500 -12.5656 106.167 -263.416 347.692 483.031 78.807 -594.807 270.261 -211.762 PRESSAVG: 42060500 31.3423 28.3869 40.3244 28.3869 -46.8371 23.9387 40.3244 23.9387 45.6508 GPRESSAVG: 42060500 29.4664 27.4995 40.4128 30.4157 -45.5227 22.1279 40.183 25.3109 44.8288 TIMING: 42060500 CPU: 8061.35, 0.00886992/step Wall: 8061.35, 0.00886992/step, 19.5619 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42060500 1802.1350 10403.3750 6873.8626 73.7203 -67846.1251 -604.0561 0.0000 0.0000 21829.6969 -27467.3914 308.4865 -49297.0883 -27300.6416 309.5350 62.7008 86.2345 310612.2626 10.0520 9.5908 PRESSURE: 42061000 759.745 139.27 -131.083 139.27 190.189 -47.4706 -131.083 -47.4706 7.77561 GPRESSURE: 42061000 637.023 235.507 -102.862 75.5385 309.362 -178.715 -150.448 -75.5027 53.3291 PRESSAVG: 42061000 90.4022 118.608 24.8063 118.608 -73.0859 90.1591 24.8063 90.1591 -11.2761 GPRESSAVG: 42061000 90.9183 120.496 22.9832 120.612 -73.3749 92.8428 23.8782 87.0968 -11.9597 TIMING: 42061000 CPU: 8065.82, 0.0089377/step Wall: 8065.82, 0.0089377/step, 19.7101 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42061000 1881.0526 10345.3168 6820.4147 92.0181 -68071.3213 -461.7640 0.0000 0.0000 21959.2462 -27435.0371 310.3172 -49394.2832 -27265.1560 309.0715 319.2365 333.2377 311566.0692 2.0134 1.8613 LDB: ============= START OF LOAD BALANCING ============== 8070.43 LDB: ============== END OF LOAD BALANCING =============== 8070.43 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8070.43 LDB: ============= START OF LOAD BALANCING ============== 8070.78 LDB: Largest compute 1530 load 0.039463 is 13.1% of average load 0.301045 LDB: Average compute 0.011293 is 3.8% of average load 0.301045 LDB: TIME 8070.79 LOAD: AVG 0.301045 MAX 0.324517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8070.79 LOAD: AVG 0.301045 MAX 0.324517 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8070.79 LOAD: AVG 0.301045 MAX 0.318572 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8070.79 LDB: =============== DONE WITH MIGRATION ================ 8070.79 Info: useSync: 1 useProxySync: 0 PRESSURE: 42061500 -78.3895 251.645 77.0225 251.645 13.1083 -3.84759 77.0225 -3.84759 364.146 GPRESSURE: 42061500 -216.386 246.446 263.252 236.656 283.866 -33.6944 218.085 13.7607 245.898 PRESSAVG: 42061500 25.9249 60.9233 18.0918 60.9233 -41.1156 18.1423 18.0918 18.1423 1.098 GPRESSAVG: 42061500 24.7892 60.8244 16.7188 61.3028 -41.3205 18.6485 18.7711 15.14 0.194421 TIMING: 42061500 CPU: 8070.27, 0.00890167/step Wall: 8070.27, 0.00890167/step, 19.6294 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42061500 1778.8520 10446.1489 6811.1595 80.5889 -67960.8219 -438.9029 0.0000 0.0000 21768.5410 -27514.4345 307.6222 -49282.9755 -27358.1084 308.9802 99.6215 104.4594 312670.8948 -4.6975 -5.4456 PRESSURE: 42062000 -338.413 46.0243 -6.58732 46.0243 -173.408 874.177 -6.58732 874.177 39.6286 GPRESSURE: 42062000 -383.446 48.7846 -25.7487 -21.2947 -163.754 838.912 -22.526 825.273 126.367 PRESSAVG: 42062000 25.5238 -27.3953 -17.4973 -27.3953 -49.6967 29.8894 -17.4973 29.8894 -5.98913 GPRESSAVG: 42062000 24.5514 -27.2875 -16.6027 -26.1244 -50.6686 28.5799 -17.2425 29.9722 -7.39619 TIMING: 42062000 CPU: 8074.71, 0.00888094/step Wall: 8074.71, 0.00888094/step, 19.5825 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42062000 1888.1121 10324.7784 6800.9950 82.8044 -67912.7227 -468.6026 0.0000 0.0000 21673.0338 -27611.6017 306.2726 -49284.6355 -27440.3313 309.2755 -157.3974 -140.2777 311150.6744 -10.0540 -11.1711 PRESSURE: 42062500 -243.504 -180.097 424.36 -180.097 -967.575 233.806 424.36 233.806 -253.422 GPRESSURE: 42062500 -219.816 -200.013 214.502 4.65735 -961.516 16.145 308.362 173.209 -222.784 PRESSAVG: 42062500 -4.23436 -31.465 -15.7809 -31.465 23.1097 30.6588 -15.7809 30.6588 21.391 GPRESSAVG: 42062500 -5.03471 -29.4854 -16.1858 -32.3686 22.5742 29.679 -15.5546 32.006 21.8214 TIMING: 42062500 CPU: 8079.15, 0.00888218/step Wall: 8079.15, 0.00888218/step, 19.584 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42062500 1919.3851 10341.6377 6851.6971 75.9292 -67718.5820 -677.6118 0.0000 0.0000 22081.9766 -27125.5680 312.0516 -49207.5446 -26954.1539 309.4278 -488.1670 -468.0386 311551.9226 13.4221 13.1203 LDB: ============= START OF LOAD BALANCING ============== 8084.66 LDB: ============== END OF LOAD BALANCING =============== 8084.66 LDB: =============== DONE WITH MIGRATION ================ 8084.66 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8085.02 LDB: Largest compute 2616 load 0.038474 is 12.7% of average load 0.302488 LDB: Average compute 0.011375 is 3.8% of average load 0.302488 LDB: TIME 8085.02 LOAD: AVG 0.302488 MAX 0.323103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8085.03 LOAD: AVG 0.302488 MAX 0.323103 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8085.03 LOAD: AVG 0.302488 MAX 0.320216 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8085.03 LDB: =============== DONE WITH MIGRATION ================ 8085.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 42063000 -292.24 540.554 -21.6376 540.554 172.161 34.42 -21.6376 34.42 -102.895 GPRESSURE: 42063000 -238.785 568.389 29.0525 380.347 216.563 -35.5831 77.4592 240.155 -131.32 PRESSAVG: 42063000 72.9652 2.37157 48.6685 2.37157 -93.7634 47.4951 48.6685 47.4951 12.0312 GPRESSAVG: 42063000 74.975 5.19724 50.6982 0.0927033 -93.4094 47.0913 47.7196 48.5 12.0215 TIMING: 42063000 CPU: 8083.63, 0.00895755/step Wall: 8083.63, 0.00895755/step, 19.7489 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42063000 1917.1239 10467.1701 6869.9011 91.6054 -67640.8448 -604.7576 0.0000 0.0000 21988.6481 -26911.1537 310.7327 -48899.8019 -26733.2747 312.1679 -74.3242 -51.1808 311238.2546 -2.9223 -2.1376 PRESSURE: 42063500 -190.172 93.627 309.801 93.627 -359.532 -62.6165 309.801 -62.6165 -204.525 GPRESSURE: 42063500 -246.487 38.1437 237.993 116.578 -200.554 -27.8236 349.71 -180.846 -218.627 PRESSAVG: 42063500 61.8492 -35.8896 2.08544 -35.8896 -38.1825 -49.3167 2.08544 -49.3167 -8.22934 GPRESSAVG: 42063500 61.4626 -37.3722 -0.308963 -36.8781 -37.5774 -50.1188 2.52562 -46.5592 -5.85228 TIMING: 42063500 CPU: 8088.12, 0.00897511/step Wall: 8088.12, 0.00897511/step, 19.7864 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42063500 1899.9268 10454.8628 6822.2732 77.7072 -67704.8349 -543.5236 0.0000 0.0000 22055.1147 -26938.4738 311.6720 -48993.5885 -26766.0139 312.1253 -251.4094 -221.8894 310828.2033 5.1458 6.0110 PRESSURE: 42064000 -250.017 47.0998 199.412 47.0998 160.954 -341.441 199.412 -341.441 238.335 GPRESSURE: 42064000 -179.272 90.3317 305.757 108.528 78.2554 -290.47 107.539 -161.239 293.194 PRESSAVG: 42064000 35.9088 -56.472 -30.6386 -56.472 -56.2769 -23.0679 -30.6386 -23.0679 23.1757 GPRESSAVG: 42064000 35.5803 -54.0269 -30.1628 -54.0529 -55.5781 -22.652 -29.0752 -22.7609 23.8532 TIMING: 42064000 CPU: 8092.57, 0.00889814/step Wall: 8092.57, 0.00889814/step, 19.6155 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42064000 1892.0014 10260.7919 6823.6655 81.5608 -67770.2207 -536.2150 0.0000 0.0000 21828.3258 -27420.0903 308.4671 -49248.4160 -27255.4234 309.9492 49.7573 64.0593 311115.4927 0.9359 1.2851 PRESSURE: 42064500 -389.333 140.284 -287.575 140.284 115.598 -234.854 -287.575 -234.854 62.0384 GPRESSURE: 42064500 -302.002 181.427 -174.145 218.883 4.09961 -152.783 -304.867 -183.179 115.791 PRESSAVG: 42064500 13.2928 -73.5913 88.548 -73.5913 -67.108 -29.4712 88.548 -29.4712 -0.0550171 GPRESSAVG: 42064500 14.0354 -75.4677 88.3285 -74.1902 -67.1562 -28.0017 90.4364 -28.3324 -1.20232 TIMING: 42064500 CPU: 8097.02, 0.00891278/step Wall: 8097.02, 0.00891278/step, 19.6465 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42064500 1856.6272 10351.6016 6857.3866 82.3887 -67557.5690 -716.5520 0.0000 0.0000 21945.7464 -27180.3706 310.1264 -49126.1169 -27007.4138 309.3889 -70.5654 -60.7037 312191.2217 -17.9567 -18.1077 LDB: ============= START OF LOAD BALANCING ============== 8098.97 LDB: ============== END OF LOAD BALANCING =============== 8098.97 LDB: =============== DONE WITH MIGRATION ================ 8098.97 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8099.33 LDB: Largest compute 2505 load 0.037967 is 12.6% of average load 0.301049 LDB: Average compute 0.011330 is 3.8% of average load 0.301049 LDB: TIME 8099.33 LOAD: AVG 0.301049 MAX 0.324338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8099.34 LOAD: AVG 0.301049 MAX 0.324338 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8099.34 LOAD: AVG 0.301049 MAX 0.319013 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8099.34 LDB: =============== DONE WITH MIGRATION ================ 8099.34 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42065000 WRITING COORDINATES TO RESTART FILE AT STEP 42065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42065000 -372.389 89.2204 -567.903 89.2204 -126.846 -203.322 -567.903 -203.322 433.818 GPRESSURE: 42065000 -226.809 -106.746 -409.151 67.1169 -244.389 -157.63 -459.679 -93.9836 459.697 PRESSAVG: 42065000 57.5881 -32.078 -4.44707 -32.078 0.578556 -32.9636 -4.44707 -32.9636 -9.71004 GPRESSAVG: 42065000 58.0086 -33.1616 -4.40622 -31.1641 1.34331 -33.9645 -5.87528 -33.5285 -9.86831 TIMING: 42065000 CPU: 8101.52, 0.00899523/step Wall: 8101.52, 0.00899523/step, 19.827 hours remaining, 3689.937500 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: 42065000 1870.7733 10339.7126 6832.2506 74.0340 -67609.4667 -610.3602 0.0000 0.0000 22070.2241 -27032.8324 311.8855 -49103.0565 -26853.9350 311.5532 -21.8058 -3.8338 310233.4245 16.1522 16.4945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42065000 PRESSURE: 42065500 219.908 80.0335 -84.9251 80.0335 -135.427 -60.478 -84.9251 -60.478 -163.86 GPRESSURE: 42065500 166.047 33.6 4.72115 -84.6131 -95.4867 -35.0886 36.2781 23.7429 -127.004 PRESSAVG: 42065500 96.4331 -25.9827 -22.5655 -25.9827 -23.4358 -48.2556 -22.5655 -48.2556 3.03876 GPRESSAVG: 42065500 96.0142 -24.3562 -23.269 -25.1418 -22.919 -46.6834 -24.2125 -46.1617 3.44931 TIMING: 42065500 CPU: 8106, 0.00895766/step Wall: 8106, 0.00895766/step, 19.7429 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42065500 1817.1306 10377.6634 6836.2771 85.2548 -67412.0678 -800.0839 0.0000 0.0000 21872.5636 -27223.2622 309.0922 -49095.8258 -27055.1743 310.9674 -26.4598 -18.8147 311474.5449 25.3453 25.5148 PRESSURE: 42066000 -356.709 -30.8439 151.188 -30.8439 144.257 6.22148 151.188 6.22148 714.261 GPRESSURE: 42066000 -298.997 253.885 -26.8023 -102.906 192.768 121.713 13.0022 -0.181922 699.756 PRESSAVG: 42066000 97.6191 -51.9775 -3.11653 -51.9775 -60.8773 -2.21084 -3.11653 -2.21084 4.71889 GPRESSAVG: 42066000 98.3964 -50.7411 -3.36537 -51.0208 -61.9539 -2.12591 -2.39123 -3.38144 5.17492 TIMING: 42066000 CPU: 8110.47, 0.00894047/step Wall: 8110.47, 0.00894047/step, 19.7038 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42066000 1888.9885 10210.0644 6824.7203 85.0922 -67916.7837 -542.6192 0.0000 0.0000 22165.0728 -27285.4647 313.2258 -49450.5375 -27113.0943 309.4566 167.2696 197.8423 310159.7827 13.8202 13.8725 LDB: ============= START OF LOAD BALANCING ============== 8113.32 LDB: ============== END OF LOAD BALANCING =============== 8113.32 LDB: =============== DONE WITH MIGRATION ================ 8113.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8113.68 LDB: Largest compute 2485 load 0.036423 is 12.0% of average load 0.302383 LDB: Average compute 0.011348 is 3.8% of average load 0.302383 LDB: TIME 8113.68 LOAD: AVG 0.302383 MAX 0.331683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8113.68 LOAD: AVG 0.302383 MAX 0.331683 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8113.68 LOAD: AVG 0.302383 MAX 0.319325 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8113.69 LDB: =============== DONE WITH MIGRATION ================ 8113.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 42066500 -481.415 61.0402 -16.6476 61.0402 -401.594 296.955 -16.6476 296.955 -608.496 GPRESSURE: 42066500 -539.454 14.1938 126.429 105.229 -324.874 437.526 -229.525 126.423 -566.798 PRESSAVG: 42066500 51.0665 -51.0007 19.4309 -51.0007 -62.9266 3.55445 19.4309 3.55445 13.6458 GPRESSAVG: 42066500 53.2439 -50.4877 19.2071 -53.473 -62.0175 2.56303 18.7113 4.42065 12.1226 TIMING: 42066500 CPU: 8114.97, 0.00900356/step Wall: 8114.97, 0.00900356/step, 19.8416 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42066500 1874.5543 10324.8070 6800.9440 83.4293 -67535.4365 -740.1461 0.0000 0.0000 22054.3357 -27137.5124 311.6610 -49191.8480 -26966.1146 311.2076 -497.1682 -477.0417 311970.9193 0.5952 1.1163 PRESSURE: 42067000 -544.702 -138.218 -96.1811 -138.218 -416.999 48.019 -96.1811 48.019 269.53 GPRESSURE: 42067000 -420.339 133.709 -52.4614 61.2167 -486.615 222.142 -62.9703 -60.3699 331.586 PRESSAVG: 42067000 66.5018 18.7751 -32.9449 18.7751 -107.549 25.5677 -32.9449 25.5677 12.0314 GPRESSAVG: 42067000 65.9818 19.5278 -34.0522 19.9985 -108.732 23.8762 -31.2525 25.7868 14.6526 TIMING: 42067000 CPU: 8119.45, 0.00895411/step Wall: 8119.45, 0.00895411/step, 19.7314 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42067000 1854.9014 10226.4243 6857.0963 88.7993 -67615.2604 -633.0773 0.0000 0.0000 22052.2330 -27168.8834 311.6312 -49221.1164 -26989.8989 310.7857 -230.7236 -191.7889 312193.9481 -9.6720 -9.3658 PRESSURE: 42067500 -182.692 -123.107 -213.392 -123.107 -338.741 349.404 -213.392 349.404 16.7782 GPRESSURE: 42067500 -64.5006 -312.051 -247.547 -195.983 -344.006 364.541 -195.035 113.893 -57.3552 PRESSAVG: 42067500 -23.622 -1.76831 -5.89509 -1.76831 -42.0883 -59.5451 -5.89509 -59.5451 -6.93293 GPRESSAVG: 42067500 -22.8344 -3.56119 -7.13797 -0.940959 -42.8615 -59.2269 -6.55359 -60.9832 -7.12544 TIMING: 42067500 CPU: 8123.93, 0.00896624/step Wall: 8123.93, 0.00896624/step, 19.7569 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42067500 1876.3904 10320.0984 6805.9399 80.8176 -67991.1389 -518.8427 0.0000 0.0000 21853.5476 -27573.1877 308.8235 -49426.7353 -27411.0868 309.5979 -168.2181 -155.2872 312275.1770 -24.2144 -24.2738 LDB: ============= START OF LOAD BALANCING ============== 8127.67 LDB: ============== END OF LOAD BALANCING =============== 8127.67 LDB: =============== DONE WITH MIGRATION ================ 8127.67 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8128.03 LDB: Largest compute 2598 load 0.037351 is 12.4% of average load 0.301999 LDB: Average compute 0.011354 is 3.8% of average load 0.301999 LDB: TIME 8128.03 LOAD: AVG 0.301999 MAX 0.330535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8128.03 LOAD: AVG 0.301999 MAX 0.330535 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8128.03 LOAD: AVG 0.301999 MAX 0.319208 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8128.04 LDB: =============== DONE WITH MIGRATION ================ 8128.04 Info: useSync: 1 useProxySync: 0 PRESSURE: 42068000 -409.201 119.882 117.454 119.882 258.516 -241.747 117.454 -241.747 -143.245 GPRESSURE: 42068000 -189.868 133.051 44.2424 198.475 206.505 -353.754 203.809 -115.769 -250.533 PRESSAVG: 42068000 38.1194 2.27489 30.5056 2.27489 1.14478 3.3947 30.5056 3.3947 1.39791 GPRESSAVG: 42068000 38.2422 5.3098 31.0662 0.257422 1.16798 4.70266 31.6185 4.26926 -0.120532 TIMING: 42068000 CPU: 8128.41, 0.00895729/step Wall: 8128.41, 0.00895729/step, 19.7359 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42068000 1863.8181 10301.9553 6788.1746 83.9065 -68129.8087 -277.2861 0.0000 0.0000 21997.1887 -27372.0516 310.8534 -49369.2403 -27202.7246 309.6254 -97.9767 -77.9655 310666.7499 13.5540 13.0965 PRESSURE: 42068500 -86.2489 4.5951 69.3749 4.5951 -281.441 446.953 69.3749 446.953 -119.482 GPRESSURE: 42068500 -176.169 -67.6293 -122.197 -298.561 -107.45 421.946 40.796 266.125 -113.922 PRESSAVG: 42068500 91.527 -6.70719 -9.19676 -6.70719 -26.597 26.8976 -9.19676 26.8976 22.551 GPRESSAVG: 42068500 90.2403 -8.37599 -10.6457 -3.68431 -25.3923 27.9259 -9.22902 26.7704 23.3357 TIMING: 42068500 CPU: 8132.89, 0.00895305/step Wall: 8132.89, 0.00895305/step, 19.7253 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42068500 1781.1494 10195.5935 6837.9432 86.3710 -67895.7128 -513.1638 0.0000 0.0000 21876.8909 -27630.9285 309.1534 -49507.8194 -27457.7444 308.7100 -162.3904 -132.5139 311791.2052 29.1603 29.3945 PRESSURE: 42069000 -144.346 -107.887 -582.601 -107.887 34.9281 658.796 -582.601 658.796 179.965 GPRESSURE: 42069000 -47.8542 -87.2557 -573.189 -89.3214 -22.9231 662.643 -471.64 630.615 154.721 PRESSAVG: 42069000 61.5297 -55.8788 -22.1548 -55.8788 -38.5648 61.0822 -22.1548 61.0822 17.0068 GPRESSAVG: 42069000 60.6929 -57.0165 -20.4119 -53.651 -39.2547 58.2225 -20.6667 62.2739 19.9686 TIMING: 42069000 CPU: 8137.37, 0.00897718/step Wall: 8137.37, 0.00897718/step, 19.7772 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42069000 1879.6296 10256.2436 6827.2570 83.1713 -67998.2856 -595.5652 0.0000 0.0000 21803.0834 -27744.4659 308.1104 -49547.5493 -27564.1894 307.0654 23.5158 27.9812 311659.0348 13.3239 13.8023 LDB: ============= START OF LOAD BALANCING ============== 8142.03 LDB: ============== END OF LOAD BALANCING =============== 8142.03 LDB: =============== DONE WITH MIGRATION ================ 8142.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8142.4 LDB: Largest compute 2505 load 0.038344 is 12.7% of average load 0.301574 LDB: Average compute 0.011350 is 3.8% of average load 0.301574 LDB: TIME 8142.4 LOAD: AVG 0.301574 MAX 0.335026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8142.4 LOAD: AVG 0.301574 MAX 0.335026 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8142.41 LOAD: AVG 0.301574 MAX 0.319343 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8142.41 LDB: =============== DONE WITH MIGRATION ================ 8142.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 42069500 -435.078 -6.94359 -268.093 -6.94359 604.777 83.6715 -268.093 83.6715 -24.1171 GPRESSURE: 42069500 -432.875 -116.571 -171.098 2.51093 625.438 251.014 -100.358 116.074 6.18312 PRESSAVG: 42069500 -15.9172 -17.8545 1.12071 -17.8545 74.1087 44.9736 1.12071 44.9736 48.7654 GPRESSAVG: 42069500 -13.3472 -16.1292 3.10876 -19.2561 74.6123 45.5372 0.994971 43.2775 49.0048 TIMING: 42069500 CPU: 8141.9, 0.00904245/step Wall: 8141.9, 0.00904244/step, 19.9198 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42069500 1867.4408 10367.3184 6887.9241 80.9998 -67700.1447 -602.2965 0.0000 0.0000 21903.0835 -27195.6746 309.5235 -49098.7581 -27018.4444 309.4147 48.5274 66.2486 311407.7826 35.6523 36.7566 WRITING COORDINATES TO DCD FILE AT STEP 42070000 WRITING COORDINATES TO RESTART FILE AT STEP 42070000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42070000 92.0149 -211.819 -373.677 -211.819 -216.124 33.1679 -373.677 33.1679 -93.4838 GPRESSURE: 42070000 133.557 -152.453 -274.799 -135.557 -219.839 84.829 -221.032 12.2236 -113.069 PRESSAVG: 42070000 -7.48079 -8.07111 -16.7379 -8.07111 2.94591 -18.1588 -16.7379 -18.1588 1.96128 GPRESSAVG: 42070000 -7.47713 -7.41165 -17.6931 -9.37228 3.61688 -18.6782 -18.1968 -14.3115 3.37804 TIMING: 42070000 CPU: 8146.34, 0.00889634/step Wall: 8146.34, 0.00889634/step, 19.5967 hours remaining, 3689.937500 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: 42070000 1884.2406 10328.3989 6782.1376 74.4595 -67703.7670 -702.0158 0.0000 0.0000 22108.0719 -27228.4742 312.4203 -49336.5461 -27050.1236 311.2205 -72.5311 -66.4503 310777.8412 -0.8579 -0.1607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42070000 WRITING VELOCITIES TO RESTART FILE AT STEP 42070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42070500 -463.991 -90.806 102.555 -90.806 -146.743 62.9742 102.555 62.9742 -37.9353 GPRESSURE: 42070500 -385.223 -113.224 166.562 -137.519 -83.85 85.098 142.092 140.797 -149.68 PRESSAVG: 42070500 100.322 -29.4573 11.3102 -29.4573 -54.7278 -29.6225 11.3102 -29.6225 12.0923 GPRESSAVG: 42070500 96.8902 -27.8418 8.77888 -28.3323 -54.0222 -27.9222 13.9203 -28.4779 12.0868 TIMING: 42070500 CPU: 8151.04, 0.0093981/step Wall: 8151.04, 0.0093981/step, 20.7006 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42070500 1889.0796 10375.8151 6841.3441 83.0449 -67749.7107 -700.3467 0.0000 0.0000 22037.2034 -27223.5703 311.4188 -49260.7737 -27048.6913 311.1242 -216.2232 -206.2509 310722.4485 19.2289 18.3183 LDB: ============= START OF LOAD BALANCING ============== 8156.56 LDB: ============== END OF LOAD BALANCING =============== 8156.56 LDB: =============== DONE WITH MIGRATION ================ 8156.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8156.92 LDB: Largest compute 2505 load 0.037277 is 12.4% of average load 0.301825 LDB: Average compute 0.011352 is 3.8% of average load 0.301825 LDB: TIME 8156.92 LOAD: AVG 0.301825 MAX 0.326587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8156.92 LOAD: AVG 0.301825 MAX 0.326587 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8156.92 LOAD: AVG 0.301825 MAX 0.319059 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8156.93 LDB: =============== DONE WITH MIGRATION ================ 8156.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 42071000 -130.418 -49.786 -321.184 -49.786 -157.17 -67.9856 -321.184 -67.9856 -183.048 GPRESSURE: 42071000 -135.115 -131.227 -280.022 -244.821 -139.529 41.7257 -303.429 104.941 -139.916 PRESSAVG: 42071000 52.3271 -27.8547 -20.94 -27.8547 -54.4313 -12.1368 -20.94 -12.1368 19.5029 GPRESSAVG: 42071000 53.4715 -28.1732 -21.3722 -29.8612 -54.9648 -10.8778 -19.6165 -13.1099 21.1686 TIMING: 42071000 CPU: 8155.52, 0.00895765/step Wall: 8155.52, 0.00895765/step, 19.7292 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42071000 1863.3424 10406.6937 6754.6303 78.6534 -67873.5524 -611.8691 0.0000 0.0000 21845.4873 -27536.6144 308.7096 -49382.1017 -27369.2494 310.3106 -156.8787 -138.1868 311214.3188 5.7996 6.5584 PRESSURE: 42071500 -115.008 25.2893 280.035 25.2893 -204.324 238.209 280.035 238.209 -600.825 GPRESSURE: 42071500 36.6746 25.4742 250.214 2.98847 -311.431 298.087 101.253 54.316 -546.8 PRESSAVG: 42071500 83.1539 14.1417 -17.8239 14.1417 -47.0583 29.2346 -17.8239 29.2346 -45.6011 GPRESSAVG: 42071500 83.0805 14.4945 -17.3765 14.1249 -45.9669 29.9388 -18.8549 29.9549 -46.6322 TIMING: 42071500 CPU: 8159.99, 0.00893435/step Wall: 8159.99, 0.00893436/step, 19.6767 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42071500 1837.6528 10353.1287 6856.6823 77.2908 -67642.2228 -739.5983 0.0000 0.0000 21863.9864 -27393.0801 308.9710 -49257.0665 -27220.3060 309.5646 -306.7189 -273.8522 310382.8355 -3.1685 -3.1729 PRESSURE: 42072000 -296.222 -187.267 -38.0229 -187.267 -762.683 -129.108 -38.0229 -129.108 -149.373 GPRESSURE: 42072000 -226.581 -311.046 -105.292 51.9002 -815.741 -70.8722 -130.754 90.0581 -129.31 PRESSAVG: 42072000 29.5761 -21.9836 -38.8113 -21.9836 -111.034 16.3998 -38.8113 16.3998 -11.0358 GPRESSAVG: 42072000 30.1067 -22.3899 -38.7203 -22.5842 -111.275 15.1939 -40.5701 15.5107 -13.1819 TIMING: 42072000 CPU: 8164.47, 0.00896737/step Wall: 8164.47, 0.00896737/step, 19.7481 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42072000 1809.0867 10334.0371 6846.4459 77.7734 -67621.4850 -737.5183 0.0000 0.0000 21840.0047 -27451.6556 308.6321 -49291.6603 -27275.5650 309.6597 -402.7593 -390.5441 310768.6734 -30.8312 -31.4499 PRESSURE: 42072500 211.257 168.329 172.16 168.329 -62.0959 -144.148 172.16 -144.148 -90.7311 GPRESSURE: 42072500 217.142 68.6544 262.609 156.855 17.8712 -103.253 174.389 -218.989 -63.1329 PRESSAVG: 42072500 41.0919 -27.3202 14.0988 -27.3202 -9.66097 74.028 14.0988 74.028 -31.213 GPRESSAVG: 42072500 40.6688 -28.1137 14.1736 -26.2435 -10.5733 74.5767 14.0412 73.0521 -31.5296 TIMING: 42072500 CPU: 8168.94, 0.00893187/step Wall: 8168.94, 0.00893187/step, 19.6687 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42072500 1865.3255 10425.6883 6836.2441 71.4800 -67997.1510 -436.4595 0.0000 0.0000 21998.4552 -27236.4174 310.8713 -49234.8726 -27065.0745 309.4931 19.4766 57.2933 310313.9059 0.0726 -0.4781 LDB: ============= START OF LOAD BALANCING ============== 8170.88 LDB: ============== END OF LOAD BALANCING =============== 8170.88 LDB: =============== DONE WITH MIGRATION ================ 8170.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8171.24 LDB: Largest compute 100 load 0.036982 is 12.3% of average load 0.300823 LDB: Average compute 0.011330 is 3.8% of average load 0.300823 LDB: TIME 8171.24 LOAD: AVG 0.300823 MAX 0.323573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8171.25 LOAD: AVG 0.300823 MAX 0.323573 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8171.25 LOAD: AVG 0.300823 MAX 0.318744 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8171.25 LDB: =============== DONE WITH MIGRATION ================ 8171.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 42073000 98.3982 318.043 41.7856 318.043 571.512 402.784 41.7856 402.784 290.774 GPRESSURE: 42073000 202.768 298.882 30.8568 129.788 517.449 376.253 128.753 289.006 292.534 PRESSAVG: 42073000 -17.2438 56.7935 -20.4043 56.7935 3.42491 28.5768 -20.4043 28.5768 -40.7331 GPRESSAVG: 42073000 -16.3596 57.9131 -20.8665 58.0663 5.04488 29.0664 -18.6839 28.3296 -39.318 TIMING: 42073000 CPU: 8173.43, 0.00898301/step Wall: 8173.43, 0.00898301/step, 19.7801 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42073000 1888.1167 10390.4812 6812.7860 77.1052 -67682.1677 -683.0932 0.0000 0.0000 21896.3696 -27300.4022 309.4287 -49196.7718 -27129.4536 309.8532 320.2282 337.5838 310026.8844 -18.1840 -16.8776 PRESSURE: 42073500 288.229 46.869 59.5605 46.869 -546.21 -114.764 59.5605 -114.764 -732.694 GPRESSURE: 42073500 211.808 -7.85196 -24.4023 -75.0187 -483.605 -128.102 120.041 -108.021 -633.95 PRESSAVG: 42073500 38.9485 61.8864 3.16406 61.8864 -24.3569 18.3676 3.16406 18.3676 -6.02585 GPRESSAVG: 42073500 38.5134 61.4013 3.51071 59.9013 -25.9832 17.6873 4.25583 19.243 -6.6127 TIMING: 42073500 CPU: 8177.93, 0.00900528/step Wall: 8177.93, 0.00900528/step, 19.8279 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42073500 1831.4960 10447.7790 6864.8289 75.4206 -67509.0281 -789.4660 0.0000 0.0000 21843.3274 -27235.6422 308.6791 -49078.9696 -27066.4615 310.0286 -330.2252 -301.9159 312158.7582 2.8552 1.9725 PRESSURE: 42074000 534.012 -109.23 -274.746 -109.23 -452.483 -282.068 -274.746 -282.068 477.629 GPRESSURE: 42074000 510.058 -62.116 -194.767 -25.2558 -403.961 -103.609 -131.413 -249.683 455.486 PRESSAVG: 42074000 17.1084 -9.98984 2.87727 -9.98984 -22.7448 35.2744 2.87727 35.2744 -4.31332 GPRESSAVG: 42074000 17.5501 -8.92882 0.709881 -8.34087 -22.9631 36.1773 3.88885 33.0524 -3.33888 TIMING: 42074000 CPU: 8182.42, 0.00897384/step Wall: 8182.42, 0.00897384/step, 19.7574 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42074000 1941.5387 10394.1866 6913.0341 77.4979 -67724.4250 -705.0403 0.0000 0.0000 22033.9763 -27069.2317 311.3732 -49103.2080 -26894.1682 311.0051 186.3858 187.1945 310194.1283 -3.3166 -2.9173 LDB: ============= START OF LOAD BALANCING ============== 8185.26 LDB: ============== END OF LOAD BALANCING =============== 8185.26 LDB: =============== DONE WITH MIGRATION ================ 8185.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8185.62 LDB: Largest compute 96 load 0.040048 is 13.3% of average load 0.301042 LDB: Average compute 0.011367 is 3.8% of average load 0.301042 LDB: TIME 8185.63 LOAD: AVG 0.301042 MAX 0.328146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8185.63 LOAD: AVG 0.301042 MAX 0.328146 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8185.63 LOAD: AVG 0.301042 MAX 0.318901 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8185.63 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8185.64 PRESSURE: 42074500 596.127 95.9658 88.7605 95.9658 -93.5777 17.9363 88.7605 17.9363 -376.713 GPRESSURE: 42074500 416.681 -127.538 194.002 255.889 -53.1028 -62.7838 134.615 20.8722 -171.192 PRESSAVG: 42074500 17.4887 15.9883 7.87136 15.9883 -48.4301 50.5022 7.87136 50.5022 -2.45397 GPRESSAVG: 42074500 17.6286 16.3564 8.84019 16.5403 -48.3316 50.444 7.51693 50.4694 -3.21327 TIMING: 42074500 CPU: 8186.89, 0.00894203/step Wall: 8186.89, 0.00894203/step, 19.6861 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42074500 1937.0906 10242.6168 6771.4776 87.2342 -67608.2429 -624.1305 0.0000 0.0000 22082.6087 -27111.3455 312.0605 -49193.9542 -26938.9888 311.4864 41.9454 64.1288 311967.6944 -11.1318 -11.3054 WRITING COORDINATES TO DCD FILE AT STEP 42075000 WRITING COORDINATES TO RESTART FILE AT STEP 42075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42075000 325.95 10.4981 -132.75 10.4981 699.061 67.8708 -132.75 67.8708 601.088 GPRESSURE: 42075000 423.263 -18.2217 -104.882 187.2 741.172 -4.26273 -152.612 75.0677 526.965 PRESSAVG: 42075000 89.9919 -4.77342 12.2776 -4.77342 -53.1391 -21.9664 12.2776 -21.9664 -22.8391 GPRESSAVG: 42075000 89.0336 -4.40108 12.7628 -4.48328 -52.757 -21.764 12.3644 -20.8569 -23.6487 TIMING: 42075000 CPU: 8191.35, 0.00892704/step Wall: 8191.35, 0.00892704/step, 19.6519 hours remaining, 3689.937500 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: 42075000 1889.8012 10418.9656 6762.6932 78.4638 -68100.7362 -355.1036 0.0000 0.0000 21953.7172 -27352.1988 310.2391 -49305.9160 -27178.1094 310.8691 542.0328 563.7996 309411.2599 4.6712 4.2093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42075000 WRITING VELOCITIES TO RESTART FILE AT STEP 42075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42075500 -228.692 396.05 80.9086 396.05 166.576 -564.12 80.9086 -564.12 -27.0594 GPRESSURE: 42075500 -213.739 347.245 119.968 340.691 181.659 -534.773 94.7797 -341.507 -16.7307 PRESSAVG: 42075500 89.5588 -21.7078 20.6089 -21.7078 -33.6033 18.8526 20.6089 18.8526 11.772 GPRESSAVG: 42075500 89.6935 -24.9184 21.8 -22.4442 -32.8022 18.8927 22.0989 20.4363 12.0951 TIMING: 42075500 CPU: 8195.8, 0.00889077/step Wall: 8195.8, 0.00889076/step, 19.5708 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42075500 1911.5232 10383.6651 6815.8975 90.4525 -68184.0737 -499.8229 0.0000 0.0000 22028.7113 -27453.6469 311.2988 -49482.3582 -27274.3652 310.0357 -29.7251 -16.2703 310311.0559 22.5758 22.9954 LDB: ============= START OF LOAD BALANCING ============== 8199.52 LDB: ============== END OF LOAD BALANCING =============== 8199.52 LDB: =============== DONE WITH MIGRATION ================ 8199.53 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8199.88 LDB: Largest compute 96 load 0.037967 is 12.6% of average load 0.301901 LDB: Average compute 0.011378 is 3.8% of average load 0.301901 LDB: TIME 8199.88 LOAD: AVG 0.301901 MAX 0.329771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8199.89 LOAD: AVG 0.301901 MAX 0.329771 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8199.89 LOAD: AVG 0.301901 MAX 0.319031 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8199.89 LDB: =============== DONE WITH MIGRATION ================ 8199.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 42076000 -732.382 238.229 -146.1 238.229 221.502 -519.204 -146.1 -519.204 301.073 GPRESSURE: 42076000 -492.65 284.453 -119.275 341.761 129.503 -408.286 -155.816 -349.612 215.137 PRESSAVG: 42076000 45.4706 28.9957 -34.5448 28.9957 -27.424 14.1923 -34.5448 14.1923 19.9529 GPRESSAVG: 42076000 44.9934 29.5549 -35.3192 28.8881 -26.2237 14.9958 -33.4531 12.7294 21.3107 TIMING: 42076000 CPU: 8200.27, 0.00894347/step Wall: 8200.27, 0.00894347/step, 19.6856 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42076000 1914.6239 10465.7110 6773.0093 86.6806 -67939.9775 -493.8118 0.0000 0.0000 21748.9734 -27444.7911 307.3457 -49193.7645 -27276.8252 310.6257 -69.9353 -49.3366 310236.6070 12.6665 13.3601 PRESSURE: 42076500 -352.143 -181.926 -31.1279 -181.926 82.2905 -89.491 -31.1279 -89.491 -37.1909 GPRESSURE: 42076500 -194.537 -82.963 -55.6486 -424.467 28.6096 -38.8141 -32.389 34.796 -158.163 PRESSAVG: 42076500 -4.35886 32.6376 8.41174 32.6376 -22.6813 -66.7505 8.41174 -66.7505 14.7168 GPRESSAVG: 42076500 -4.63826 35.5075 6.19381 33.6226 -20.7973 -68.4903 8.52565 -65.9835 14.4163 TIMING: 42076500 CPU: 8204.76, 0.0089873/step Wall: 8204.76, 0.0089873/step, 19.7808 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42076500 1784.3285 10386.1699 6823.1746 83.8033 -67722.5560 -816.2031 0.0000 0.0000 21882.3262 -27578.9566 309.2302 -49461.2828 -27405.6033 309.0270 -102.3477 -108.0302 309424.0771 -4.1078 -3.6731 PRESSURE: 42077000 -60.9093 316.257 202.72 316.257 -81.2566 183.024 202.72 183.024 -325.563 GPRESSURE: 42077000 -215.307 149.862 210.438 237.683 -69.16 111.413 59.6498 158.356 -156.694 PRESSAVG: 42077000 44.1007 25.0605 24.1018 25.0605 8.60439 -15.3452 24.1018 -15.3452 7.52825 GPRESSAVG: 42077000 45.6097 24.5036 22.9082 23.5989 9.08768 -13.6509 21.2918 -15.4443 6.22593 TIMING: 42077000 CPU: 8209.26, 0.00898658/step Wall: 8209.26, 0.00898658/step, 19.778 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42077000 1928.5598 10343.7341 6796.9383 93.2686 -67709.1019 -877.5561 0.0000 0.0000 22001.6053 -27422.5519 310.9158 -49424.1572 -27263.4190 309.2806 -155.9095 -147.0536 309104.3982 20.0778 20.3078 LDB: ============= START OF LOAD BALANCING ============== 8213.89 LDB: ============== END OF LOAD BALANCING =============== 8213.89 LDB: =============== DONE WITH MIGRATION ================ 8213.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8214.25 LDB: Largest compute 90 load 0.036958 is 12.2% of average load 0.302628 LDB: Average compute 0.011368 is 3.8% of average load 0.302628 LDB: TIME 8214.25 LOAD: AVG 0.302628 MAX 0.324903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8214.25 LOAD: AVG 0.302628 MAX 0.324903 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8214.25 LOAD: AVG 0.302628 MAX 0.320342 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8214.25 LDB: =============== DONE WITH MIGRATION ================ 8214.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 42077500 -658.246 101.719 -222.188 101.719 -335.786 -576.986 -222.188 -576.986 -155.943 GPRESSURE: 42077500 -765.569 64.0391 -55.4909 237.593 -225.648 -455.866 -315.041 -529.214 -84.8495 PRESSAVG: 42077500 -20.9241 41.6453 -71.2146 41.6453 64.6728 61.4528 -71.2146 61.4528 28.7521 GPRESSAVG: 42077500 -20.7202 40.7292 -69.2198 42.5123 65.1769 59.4952 -72.5717 62.9508 29.5647 TIMING: 42077500 CPU: 8213.74, 0.00897084/step Wall: 8213.74, 0.00897083/step, 19.7421 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42077500 1909.9112 10366.7923 6879.5032 83.3244 -67646.2871 -755.1471 0.0000 0.0000 22131.7215 -27030.1816 312.7545 -49161.9032 -26856.0890 310.3869 -383.3252 -358.6887 310575.8304 24.1669 24.6738 PRESSURE: 42078000 473.677 343.312 -173.88 343.312 888.072 1.13815 -173.88 1.13815 642.044 GPRESSURE: 42078000 526.69 388.411 -234.579 248.505 853.666 21.0611 -181.865 -26.5612 695.908 PRESSAVG: 42078000 -15.3162 33.51 -56.4037 33.51 62.9107 -47.602 -56.4037 -47.602 39.5706 GPRESSAVG: 42078000 -12.5889 32.7092 -57.8815 33.9952 62.1886 -47.6366 -55.626 -48.1957 39.0485 TIMING: 42078000 CPU: 8218.2, 0.00892283/step Wall: 8218.2, 0.00892283/step, 19.6352 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42078000 1849.2418 10294.7538 6844.9453 85.2795 -67838.9910 -553.7970 0.0000 0.0000 22087.3320 -27231.2357 312.1272 -49318.5676 -27059.0061 310.7758 667.9310 692.0880 310411.3803 29.0550 29.5494 PRESSURE: 42078500 93.1706 -516.632 722.918 -516.632 71.528 -6.80955 722.918 -6.80955 -259.206 GPRESSURE: 42078500 39.2735 -76.7791 698.704 -610.056 55.9245 -79.9105 477.914 71.6653 -80.8143 PRESSAVG: 42078500 -15.792 13.2905 -35.4663 13.2905 28.285 26.696 -35.4663 26.696 14.3016 GPRESSAVG: 42078500 -17.1034 14.3305 -34.5163 13.1521 28.8772 27.9283 -36.2199 25.4398 15.8842 TIMING: 42078500 CPU: 8222.68, 0.00894381/step Wall: 8222.68, 0.00894381/step, 19.6801 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42078500 1896.9297 10422.6103 6745.3868 83.5741 -67829.4642 -639.3460 0.0000 0.0000 22153.6541 -27166.6551 313.0645 -49320.3092 -26992.5706 311.4591 -31.5025 4.7945 310916.5492 8.9315 9.2193 LDB: ============= START OF LOAD BALANCING ============== 8228.2 LDB: ============== END OF LOAD BALANCING =============== 8228.2 LDB: =============== DONE WITH MIGRATION ================ 8228.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8228.56 LDB: Largest compute 2513 load 0.037131 is 12.3% of average load 0.301303 LDB: Average compute 0.011327 is 3.8% of average load 0.301303 LDB: TIME 8228.56 LOAD: AVG 0.301303 MAX 0.323951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8228.56 LOAD: AVG 0.301303 MAX 0.323951 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8228.56 LOAD: AVG 0.301303 MAX 0.318949 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8228.57 LDB: =============== DONE WITH MIGRATION ================ 8228.57 Info: useSync: 1 useProxySync: 0 PRESSURE: 42079000 646.071 -442.699 -323.759 -442.699 776.485 103.654 -323.759 103.654 704.102 GPRESSURE: 42079000 643.916 -125.846 -320.646 -67.4494 811.455 163.663 -147.864 19.4556 693.946 PRESSAVG: 42079000 44.5535 -24.2733 -49.3908 -24.2733 35.6097 -38.1098 -49.3908 -38.1098 -5.40084 GPRESSAVG: 42079000 44.8838 -26.0457 -49.9557 -20.7816 34.2051 -39.1905 -47.1698 -38.2509 -6.08015 TIMING: 42079000 CPU: 8227.16, 0.0089595/step Wall: 8227.16, 0.0089595/step, 19.7134 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42079000 1821.5757 10403.3544 6776.4922 92.5794 -67872.5739 -675.5822 0.0000 0.0000 22069.6311 -27384.5233 311.8771 -49454.1544 -27210.9552 310.7183 708.8862 716.4391 311653.3734 24.9208 24.3363 PRESSURE: 42079500 -235.578 381.505 485.46 381.505 -142.978 -195.96 485.46 -195.96 -54.8162 GPRESSURE: 42079500 -235.839 302.901 339.993 183.45 -238.547 -161.336 528.204 -103.952 80.225 PRESSAVG: 42079500 -13.2025 12.6558 -10.6071 12.6558 67.1635 -48.6897 -10.6071 -48.6897 2.19772 GPRESSAVG: 42079500 -13.5668 14.2683 -9.65762 15.1108 67.3955 -49.4781 -10.8849 -46.985 2.0169 TIMING: 42079500 CPU: 8231.62, 0.00892234/step Wall: 8231.62, 0.00892234/step, 19.6304 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42079500 1886.1963 10452.1591 6829.3428 83.3978 -67777.1800 -650.4576 0.0000 0.0000 21879.4416 -27297.0999 309.1894 -49176.5416 -27124.9577 309.3089 -144.4573 -131.3871 311284.5752 18.7196 18.6152 PRESSURE: 42080000 290.628 -60.8607 38.3212 -60.8607 -107.529 408.604 38.3212 408.604 486.156 GPRESSURE: 42080000 248.766 -144.11 -210.042 59.4593 19.5744 348.393 98.3892 251.544 411.52 PRESSAVG: 42080000 -67.2289 -20.9261 26.7039 -20.9261 86.263 -19.0682 26.7039 -19.0682 2.00116 GPRESSAVG: 42080000 -67.5717 -21.7436 24.3287 -18.7106 84.2015 -18.7436 26.4483 -21.2642 2.65618 TIMING: 42080000 CPU: 8236.09, 0.00894833/step Wall: 8236.09, 0.00894834/step, 19.6863 hours remaining, 3689.937500 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: 42080000 1880.6847 10398.0599 6817.5038 88.2548 -67832.4351 -552.7540 0.0000 0.0000 21848.4407 -27352.2451 308.7513 -49200.6858 -27179.8911 310.4794 223.0851 226.6204 311140.2209 7.0117 6.4287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42080000 WRITING COORDINATES TO DCD FILE AT STEP 42080000 WRITING COORDINATES TO RESTART FILE AT STEP 42080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42080500 330.139 -243.895 -4.82339 -243.895 140.363 255.731 -4.82339 255.731 152.702 GPRESSURE: 42080500 378.797 -114.924 -132.445 -178.248 156.863 368.862 225.701 60.6615 137.615 PRESSAVG: 42080500 7.80482 -29.1374 4.3094 -29.1374 -15.0179 -35.9567 4.3094 -35.9567 42.0283 GPRESSAVG: 42080500 9.3859 -27.7591 5.32026 -31.8577 -16.5757 -35.0206 5.26722 -36.741 41.128 TIMING: 42080500 CPU: 8240.59, 0.00898852/step Wall: 8240.59, 0.00898852/step, 19.7735 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42080500 1851.3399 10302.7625 6871.2444 77.9908 -67753.6966 -689.1915 0.0000 0.0000 21999.9831 -27339.5674 310.8929 -49339.5505 -27170.1052 309.9680 207.7348 224.4247 311345.8988 11.6051 11.3127 LDB: ============= START OF LOAD BALANCING ============== 8242.53 LDB: ============== END OF LOAD BALANCING =============== 8242.53 LDB: =============== DONE WITH MIGRATION ================ 8242.54 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8242.9 LDB: Largest compute 136 load 0.039898 is 13.2% of average load 0.301452 LDB: Average compute 0.011353 is 3.8% of average load 0.301452 LDB: TIME 8242.9 LOAD: AVG 0.301452 MAX 0.324608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8242.9 LOAD: AVG 0.301452 MAX 0.324608 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8242.9 LOAD: AVG 0.301452 MAX 0.319388 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8242.91 LDB: =============== DONE WITH MIGRATION ================ 8242.91 Info: useSync: 1 useProxySync: 0 PRESSURE: 42081000 149.245 35.172 46.0362 35.172 78.5838 46.4837 46.0362 46.4837 -477.965 GPRESSURE: 42081000 9.50657 286.723 21.348 -70.1058 215.871 -48.5651 213.09 -34.7426 -390.087 PRESSAVG: 42081000 -32.3077 7.67339 -21.9826 7.67339 41.1505 26.1583 -21.9826 26.1583 22.3141 GPRESSAVG: 42081000 -32.5663 7.51607 -21.8545 9.18914 42.1159 25.0094 -23.2721 27.8141 20.8902 TIMING: 42081000 CPU: 8245.09, 0.00901482/step Wall: 8245.09, 0.00901482/step, 19.8301 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42081000 1853.4217 10168.5668 6829.9162 78.0817 -67958.7799 -558.9859 0.0000 0.0000 21968.2877 -27619.4917 310.4450 -49587.7794 -27443.1046 309.2593 -83.3787 -54.9032 310836.3060 10.3856 10.1466 PRESSURE: 42081500 317.017 283.299 -279.192 283.299 -137.459 -63.1242 -279.192 -63.1242 417.987 GPRESSURE: 42081500 134.899 240.135 -197.83 197.647 -60.938 9.74866 -175.659 -158.372 585.123 PRESSAVG: 42081500 -29.2376 -3.79129 -8.23571 -3.79129 56.199 44.3699 -8.23571 44.3699 20.9496 GPRESSAVG: 42081500 -28.077 -3.24451 -8.50331 -3.289 55.0272 43.8927 -9.97777 45.2034 21.884 TIMING: 42081500 CPU: 8249.58, 0.00897928/step Wall: 8249.58, 0.00897928/step, 19.7507 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42081500 1821.6867 10354.4548 6850.3343 84.9154 -67981.2598 -550.6639 0.0000 0.0000 21716.9071 -27703.6255 306.8926 -49420.5325 -27540.9130 307.9711 199.1821 219.6948 310934.2594 15.9703 16.2781 PRESSURE: 42082000 -91.8824 123.448 -257.801 123.448 -204.084 236.676 -257.801 236.676 -273.215 GPRESSURE: 42082000 0.188317 100.606 -271.811 40.545 -197.962 148.43 -162.373 116.804 -304.628 PRESSAVG: 42082000 40.9543 -39.1414 -47.3934 -39.1414 -52.1781 45.9373 -47.3934 45.9373 19.946 GPRESSAVG: 42082000 39.6765 -39.0834 -45.3577 -41.7678 -52.2801 45.3768 -45.8793 47.0154 20.427 TIMING: 42082000 CPU: 8254.06, 0.00895635/step Wall: 8254.06, 0.00895635/step, 19.699 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42082000 1840.2869 10267.2061 6843.8662 77.8626 -67934.1400 -582.9671 0.0000 0.0000 21884.2564 -27603.6290 309.2575 -49487.8854 -27436.3052 308.2648 -189.7272 -167.4674 311741.0876 2.9074 2.6078 LDB: ============= START OF LOAD BALANCING ============== 8256.9 LDB: ============== END OF LOAD BALANCING =============== 8256.9 LDB: =============== DONE WITH MIGRATION ================ 8256.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8257.26 LDB: Largest compute 2616 load 0.037590 is 12.5% of average load 0.301676 LDB: Average compute 0.011332 is 3.8% of average load 0.301676 LDB: TIME 8257.26 LOAD: AVG 0.301676 MAX 0.324578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8257.27 LOAD: AVG 0.301676 MAX 0.324578 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8257.27 LOAD: AVG 0.301676 MAX 0.319479 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8257.27 LDB: =============== DONE WITH MIGRATION ================ 8257.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 42082500 139.501 171.269 422.338 171.269 198.178 359.752 422.338 359.752 -102.785 GPRESSURE: 42082500 189.896 132.396 193.446 128.919 229.78 452.695 570.408 201.689 -111.747 PRESSAVG: 42082500 32.6737 60.897 32.2199 60.897 -50.4907 -4.07013 32.2199 -4.07013 20.8706 GPRESSAVG: 42082500 32.5828 60.1502 33.734 60.5782 -51.1019 -3.37455 32.6823 -5.26641 20.5015 TIMING: 42082500 CPU: 8258.56, 0.00899501/step Wall: 8258.56, 0.00899501/step, 19.7828 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42082500 1886.6078 10255.1084 6827.9335 73.7241 -67788.5769 -540.5724 0.0000 0.0000 22013.0709 -27272.7046 311.0778 -49285.7755 -27100.1740 309.5393 78.2977 102.6430 311385.3682 1.0179 0.6608 PRESSURE: 42083000 259.211 -218.063 -742.158 -218.063 -52.8593 -63.5398 -742.158 -63.5398 -484.588 GPRESSURE: 42083000 292.586 -11.108 -838.996 -193.289 -60.9052 -91.6471 -553.651 -212.464 -424.966 PRESSAVG: 42083000 73.6908 59.8661 -7.49652 59.8661 -55.4142 2.4457 -7.49652 2.4457 3.01883 GPRESSAVG: 42083000 72.7069 56.9498 -7.68713 62.3267 -56.9743 3.01424 -5.34102 0.280679 3.10298 TIMING: 42083000 CPU: 8263.04, 0.00896523/step Wall: 8263.04, 0.00896523/step, 19.716 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42083000 1834.6817 10556.1905 6866.0204 77.7971 -68176.2746 -368.6154 0.0000 0.0000 21893.5552 -27316.6451 309.3889 -49210.2003 -27140.2954 310.9318 -92.7456 -64.4284 310792.1014 7.0985 6.2785 PRESSURE: 42083500 -141.911 211.778 26.0597 211.778 50.228 -228.911 26.0597 -228.911 -221.432 GPRESSURE: 42083500 -120.806 91.369 128.239 286.473 22.5948 -123.821 21.7263 -276.526 -152.941 PRESSAVG: 42083500 35.4857 -8.83307 32.2102 -8.83307 6.57776 33.2809 32.2102 33.2809 18.6577 GPRESSAVG: 42083500 34.5522 -10.8473 30.8487 -9.91485 6.81134 31.6374 32.2209 33.0328 21.1459 TIMING: 42083500 CPU: 8267.52, 0.008959/step Wall: 8267.52, 0.008959/step, 19.7011 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42083500 1834.9981 10586.6444 6816.5057 82.0488 -67898.0469 -594.8410 0.0000 0.0000 21957.2815 -27215.4095 310.2894 -49172.6910 -27044.7879 310.9016 -104.3720 -83.7175 311760.5894 20.2404 20.8365 LDB: ============= START OF LOAD BALANCING ============== 8271.25 LDB: ============== END OF LOAD BALANCING =============== 8271.25 LDB: =============== DONE WITH MIGRATION ================ 8271.25 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8271.61 LDB: Largest compute 100 load 0.038723 is 12.8% of average load 0.301504 LDB: Average compute 0.011297 is 3.7% of average load 0.301504 LDB: TIME 8271.62 LOAD: AVG 0.301504 MAX 0.335175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8271.62 LOAD: AVG 0.301504 MAX 0.335175 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8271.62 LOAD: AVG 0.301504 MAX 0.318715 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8271.62 LDB: =============== DONE WITH MIGRATION ================ 8271.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 42084000 18.5265 153.804 -122.737 153.804 -526.341 -234.393 -122.737 -234.393 -292.714 GPRESSURE: 42084000 -91.8179 237.075 -115.544 75.4039 -202.802 -202.869 -288.334 -210.977 -368.325 PRESSAVG: 42084000 25.8561 -24.0221 -41.3792 -24.0221 -60.5591 -25.4219 -41.3792 -25.4219 -4.60608 GPRESSAVG: 42084000 25.5423 -22.2224 -40.3398 -22.6969 -59.6731 -24.1798 -42.6421 -24.6066 -4.32408 TIMING: 42084000 CPU: 8272.02, 0.00900341/step Wall: 8272.02, 0.00900341/step, 19.7975 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42084000 1873.7020 10402.7475 6850.2337 76.6097 -67793.6065 -444.6071 0.0000 0.0000 21924.5045 -27110.4162 309.8262 -49034.9207 -26936.7101 310.9714 -266.8428 -220.9818 312666.5104 -13.1031 -12.8183 PRESSURE: 42084500 153.841 316.394 -61.7365 316.394 -365.062 -358.504 -61.7365 -358.504 395.995 GPRESSURE: 42084500 159.508 261.898 -217.829 275.328 -263.95 -213.819 -82.6817 -234.862 355.623 PRESSAVG: 42084500 -10.6121 -68.2037 -3.33156 -68.2037 -10.5199 -2.36864 -3.33156 -2.36864 -6.15678 GPRESSAVG: 42084500 -8.94797 -70.029 -3.2645 -69.1583 -11.3828 -2.80399 -4.60449 -2.80447 -5.56554 TIMING: 42084500 CPU: 8276.53, 0.00900613/step Wall: 8276.53, 0.00900613/step, 19.8022 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42084500 1849.7673 10413.0761 6888.2336 87.8321 -68093.7250 -351.4650 0.0000 0.0000 21980.0796 -27226.2013 310.6116 -49206.2809 -27056.8578 310.8175 61.5913 83.7269 310999.1540 -9.0963 -8.6321 PRESSURE: 42085000 11.6512 86.5097 201.206 86.5097 -262.501 -98.9974 201.206 -98.9974 419.685 GPRESSURE: 42085000 -17.1622 106.35 248.424 17.4962 -127.884 -95.4399 7.34489 69.8668 378.851 PRESSAVG: 42085000 56.5344 29.5127 -70.0139 29.5127 -29.1888 -30.223 -70.0139 -30.223 64.1743 GPRESSAVG: 42085000 56.3805 29.5447 -69.9954 28.7268 -28.7831 -30.2578 -71.4692 -29.9445 63.9755 TIMING: 42085000 CPU: 8281.04, 0.00902745/step Wall: 8281.04, 0.00902745/step, 19.8478 hours remaining, 3689.937500 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: 42085000 1879.0827 10444.0010 6862.6057 80.2927 -67751.7652 -625.1157 0.0000 0.0000 21742.5397 -27368.3591 307.2548 -49110.8988 -27197.6336 309.4998 56.2783 77.9350 312479.3533 30.5066 30.5243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42085000 WRITING COORDINATES TO DCD FILE AT STEP 42085000 WRITING COORDINATES TO RESTART FILE AT STEP 42085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42085000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8285.74 LDB: ============== END OF LOAD BALANCING =============== 8285.74 LDB: =============== DONE WITH MIGRATION ================ 8285.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8286.1 LDB: Largest compute 137 load 0.038335 is 12.8% of average load 0.299460 LDB: Average compute 0.011274 is 3.8% of average load 0.299460 LDB: TIME 8286.11 LOAD: AVG 0.29946 MAX 0.328534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8286.11 LOAD: AVG 0.29946 MAX 0.328534 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8286.11 LOAD: AVG 0.29946 MAX 0.316685 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8286.12 LDB: =============== DONE WITH MIGRATION ================ 8286.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 42085500 356.713 444.047 -147.853 444.047 -4.83729 -382.03 -147.853 -382.03 55.4421 GPRESSURE: 42085500 178.939 329.791 6.59848 167.389 145.588 -446.744 -63.2762 -275.028 93.3683 PRESSAVG: 42085500 -22.607 8.65694 -61.3103 8.65694 -21.2078 4.56654 -61.3103 4.56654 -4.98272 GPRESSAVG: 42085500 -22.7606 5.65784 -60.8051 9.75992 -20.2875 4.24424 -61.455 6.95281 -2.55515 TIMING: 42085500 CPU: 8285.59, 0.00910438/step Wall: 8285.59, 0.00910438/step, 20.0157 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42085500 1901.8012 10327.3391 6875.0629 85.3260 -67793.6236 -638.9769 0.0000 0.0000 21904.9165 -27338.1547 309.5494 -49243.0713 -27163.9975 309.6663 135.7727 139.2986 311516.0936 -16.2658 -15.2011 PRESSURE: 42086000 -416.986 29.9427 201.572 29.9427 10.936 509.877 201.572 509.877 -36.0156 GPRESSURE: 42086000 -491.621 79.0885 230.191 145.64 118.671 412.545 141.061 290.481 -40.4472 PRESSAVG: 42086000 12.9144 29.1346 43.5258 29.1346 9.85612 -21.1766 43.5258 -21.1766 11.3997 GPRESSAVG: 42086000 13.2064 30.6653 43.0197 26.9967 10.3679 -21.956 44.0115 -22.2715 9.87184 TIMING: 42086000 CPU: 8290.03, 0.00886981/step Wall: 8290.03, 0.00886981/step, 19.4988 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42086000 1904.3821 10291.3693 6817.2328 102.9667 -67764.4751 -673.9655 0.0000 0.0000 22100.2979 -27222.1918 312.3105 -49322.4897 -27040.6577 309.9198 -147.3551 -137.7989 311879.6658 11.3901 11.1487 PRESSURE: 42086500 112.502 276.542 154.897 276.542 -65.1214 -68.7409 154.897 -68.7409 516.143 GPRESSURE: 42086500 191.67 154.497 257.884 478.285 -80.6993 117.062 66.1842 43.0808 494.665 PRESSAVG: 42086500 6.26234 -7.91699 49.4573 -7.91699 3.40547 48.0111 49.4573 48.0111 -6.99753 GPRESSAVG: 42086500 5.86303 -10.3524 48.605 -6.10105 2.88695 48.2442 48.816 48.1793 -7.70477 TIMING: 42086500 CPU: 8294.46, 0.00886141/step Wall: 8294.46, 0.0088614/step, 19.4791 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42086500 1872.3711 10286.3989 6847.3620 75.4888 -67887.0562 -537.6331 0.0000 0.0000 22186.1127 -27156.9558 313.5232 -49343.0685 -26980.3101 310.7911 187.8411 201.8786 311153.2162 0.8901 0.3484 LDB: ============= START OF LOAD BALANCING ============== 8299.99 LDB: ============== END OF LOAD BALANCING =============== 8299.99 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8299.99 LDB: ============= START OF LOAD BALANCING ============== 8300.34 LDB: Largest compute 120 load 0.039847 is 13.2% of average load 0.301103 LDB: Average compute 0.011329 is 3.8% of average load 0.301103 LDB: TIME 8300.34 LOAD: AVG 0.301103 MAX 0.322521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8300.34 LOAD: AVG 0.301103 MAX 0.322521 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8300.35 LOAD: AVG 0.301103 MAX 0.319005 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8300.35 LDB: =============== DONE WITH MIGRATION ================ 8300.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 42087000 -172.829 27.4329 -372.681 27.4329 -521.302 -346.879 -372.681 -346.879 556.417 GPRESSURE: 42087000 -71.9043 -10.6907 -314.051 -120.504 -445.481 -308.843 -415.862 -171.379 473.324 PRESSAVG: 42087000 -45.9295 -13.3683 38.4142 -13.3683 85.4113 -13.155 38.4142 -13.155 6.39256 GPRESSAVG: 42087000 -46.1275 -9.88021 39.5051 -15.7064 83.6793 -11.5725 37.8877 -14.3111 5.83142 TIMING: 42087000 CPU: 8298.94, 0.00896364/step Wall: 8298.94, 0.00896364/step, 19.7026 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42087000 1854.7726 10383.6985 6829.6544 92.4170 -67739.0467 -561.0081 0.0000 0.0000 21975.9600 -27163.5523 310.5534 -49139.5123 -26987.6364 311.2209 -45.9046 -14.6871 312542.2842 15.2915 14.4611 PRESSURE: 42087500 87.7534 -185.236 -458.757 -185.236 -59.3138 -309.444 -458.757 -309.444 316.167 GPRESSURE: 42087500 47.4282 -72.8468 -415.287 -176.544 23.7207 -250.921 -415.306 -122.668 383.223 PRESSAVG: 42087500 8.21287 16.7591 -3.59673 16.7591 45.9965 -74.1552 -3.59673 -74.1552 -8.75125 GPRESSAVG: 42087500 7.3962 18.2973 -4.71121 18.6233 47.325 -75.1977 -2.96741 -71.3432 -6.82424 TIMING: 42087500 CPU: 8303.37, 0.00886143/step Wall: 8303.37, 0.00886144/step, 19.4767 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42087500 1865.1653 10284.0758 6815.2440 88.7172 -67685.8073 -657.6140 0.0000 0.0000 21892.6220 -27397.5969 309.3757 -49290.2189 -27220.9912 309.7408 114.8690 151.4571 310636.9125 15.1527 15.9657 PRESSURE: 42088000 -393.589 -20.0847 -29.3781 -20.0847 -239.604 -43.4625 -29.3781 -43.4625 -48.7721 GPRESSURE: 42088000 -356.249 -56.7144 35.7584 129.382 -147.19 -60.842 147.483 63.6591 -173.278 PRESSAVG: 42088000 -18.7878 -20.6684 111.13 -20.6684 -15.75 25.7024 111.13 25.7024 8.4764 GPRESSAVG: 42088000 -18.5158 -21.8911 112.35 -17.9532 -15.6916 26.3827 112.791 24.6853 8.15996 TIMING: 42088000 CPU: 8307.81, 0.00887601/step Wall: 8307.81, 0.00887601/step, 19.5075 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42088000 1882.0978 10386.5056 6895.8230 77.3734 -67647.7220 -769.5758 0.0000 0.0000 21800.2852 -27375.2127 308.0708 -49175.4979 -27207.5791 310.3428 -227.3218 -225.5723 310884.3002 -8.6871 -8.6825 PRESSURE: 42088500 701.285 -147.682 58.5166 -147.682 113.96 226.529 58.5166 226.529 163.255 GPRESSURE: 42088500 604.806 100.704 -61.7619 -36.158 403.626 228.261 134.383 38.8716 -41.3183 PRESSAVG: 42088500 -16.249 18.3795 -45.112 18.3795 16.5753 34.2197 -45.112 34.2197 3.08427 GPRESSAVG: 42088500 -16.8056 16.8429 -45.2681 16.921 17.205 32.0916 -44.0049 35.1151 2.68118 TIMING: 42088500 CPU: 8312.22, 0.00883259/step Wall: 8312.22, 0.00883259/step, 19.4108 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42088500 1868.1748 10384.5700 6856.9544 85.4973 -68027.2119 -653.8636 0.0000 0.0000 22027.4302 -27458.4488 311.2807 -49485.8790 -27288.9150 308.8706 326.1667 322.3713 310976.6997 1.1369 1.0269 LDB: ============= START OF LOAD BALANCING ============== 8314.17 LDB: ============== END OF LOAD BALANCING =============== 8314.17 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8314.17 LDB: ============= START OF LOAD BALANCING ============== 8314.53 LDB: Largest compute 2616 load 0.037504 is 12.4% of average load 0.302061 LDB: Average compute 0.011341 is 3.8% of average load 0.302061 LDB: TIME 8314.53 LOAD: AVG 0.302061 MAX 0.32368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8314.53 LOAD: AVG 0.302061 MAX 0.32368 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8314.53 LOAD: AVG 0.302061 MAX 0.319535 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8314.53 LDB: =============== DONE WITH MIGRATION ================ 8314.54 Info: useSync: 1 useProxySync: 0 PRESSURE: 42089000 -702.989 285.055 297.846 285.055 -141.751 152.65 297.846 152.65 83.3943 GPRESSURE: 42089000 -439.323 203.765 301.785 369.913 -215.835 177.954 123.976 10.4197 -86.4076 PRESSAVG: 42089000 -21.6408 21.4214 -44.6268 21.4214 18.6274 -3.27628 -44.6268 -3.27628 -11.3063 GPRESSAVG: 42089000 -19.5908 20.2423 -46.5449 21.9676 19.1448 -3.34277 -47.8276 -3.88697 -9.63466 TIMING: 42089000 CPU: 8316.66, 0.00887931/step Wall: 8316.66, 0.00887931/step, 19.5123 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42089000 1844.8673 10349.1966 6874.4817 93.3167 -67841.9401 -577.2736 0.0000 0.0000 21902.5045 -27354.8469 309.5154 -49257.3514 -27184.9822 309.2383 -253.7818 -247.1883 311974.2874 -4.7732 -3.3602 PRESSURE: 42089500 -75.8743 105.744 102.178 105.744 109.466 -353.897 102.178 -353.897 -231.177 GPRESSURE: 42089500 -21.8949 -25.6992 25.673 -108.792 151.099 -370.043 81.1872 -380.66 -260.966 PRESSAVG: 42089500 -52.1266 77.0262 -35.6522 77.0262 63.7133 -3.97934 -35.6522 -3.97934 -11.0418 GPRESSAVG: 42089500 -51.5336 78.2656 -34.6298 75.8493 64.3991 -3.85352 -35.6863 -2.71466 -9.48926 TIMING: 42089500 CPU: 8321.1, 0.00886364/step Wall: 8321.1, 0.00886364/step, 19.4766 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42089500 1895.8889 10324.7884 6842.8253 91.8572 -67583.6033 -686.2273 0.0000 0.0000 21886.0345 -27228.4362 309.2826 -49114.4707 -27052.4616 310.0371 -65.8616 -43.9206 311426.3894 0.1817 1.1254 WRITING COORDINATES TO DCD FILE AT STEP 42090000 WRITING COORDINATES TO RESTART FILE AT STEP 42090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42090000 111.013 -29.8154 127.424 -29.8154 -159.446 -168.361 127.424 -168.361 536.685 GPRESSURE: 42090000 4.5168 -142.998 -3.07288 185.42 -69.952 -83.2501 96.6067 -169.248 526.972 PRESSAVG: 42090000 17.6962 34.2652 7.30458 34.2652 -44.4835 9.31993 7.30458 9.31993 0.766967 GPRESSAVG: 42090000 18.1372 31.0666 7.16058 34.8212 -44.3652 7.42026 8.69595 11.0432 2.21066 TIMING: 42090000 CPU: 8325.58, 0.00896049/step Wall: 8325.58, 0.00896049/step, 19.6882 hours remaining, 3689.937500 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: 42090000 1875.4489 10327.3019 6797.5110 83.9712 -67904.5147 -446.1370 0.0000 0.0000 21886.5616 -27379.8571 309.2901 -49266.4187 -27207.1588 308.9052 162.7505 153.8455 312063.1934 -8.6734 -8.0058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42090000 LDB: ============= START OF LOAD BALANCING ============== 8328.44 LDB: ============== END OF LOAD BALANCING =============== 8328.44 LDB: =============== DONE WITH MIGRATION ================ 8328.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8328.8 LDB: Largest compute 101 load 0.039464 is 13.1% of average load 0.301133 LDB: Average compute 0.011324 is 3.8% of average load 0.301133 LDB: TIME 8328.8 LOAD: AVG 0.301133 MAX 0.324528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8328.8 LOAD: AVG 0.301133 MAX 0.324528 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8328.8 LOAD: AVG 0.301133 MAX 0.318976 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8328.81 LDB: =============== DONE WITH MIGRATION ================ 8328.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 42090500 -157.789 136.75 88.8863 136.75 -683.872 223.783 88.8863 223.783 -624.45 GPRESSURE: 42090500 -171.013 -13.2868 187.02 390.023 -537.613 219.765 -91.6528 0.941151 -686.151 PRESSAVG: 42090500 34.1093 59.3064 -16.7791 59.3064 -29.1261 60.0088 -16.7791 60.0088 0.213101 GPRESSAVG: 42090500 35.7276 59.3709 -16.7237 59.9859 -30.6331 60.3572 -16.2882 61.0976 0.150368 TIMING: 42090500 CPU: 8330.06, 0.00897366/step Wall: 8330.06, 0.00897366/step, 19.7159 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42090500 1861.4498 10212.4573 6830.8635 94.3803 -67656.9903 -719.1027 0.0000 0.0000 21945.3804 -27431.5616 310.1213 -49376.9420 -27259.9834 308.8672 -488.7038 -464.9256 312075.2881 1.7321 1.7483 PRESSURE: 42091000 -795.458 -215.769 452.474 -215.769 -222.294 120.519 452.474 120.519 78.5823 GPRESSURE: 42091000 -825.193 -208.077 391.784 -425.629 -115.963 249.5 374.692 -139.922 22.7236 PRESSAVG: 42091000 -27.2449 30.265 5.81447 30.265 -79.9063 24.4765 5.81447 24.4765 -22.4867 GPRESSAVG: 42091000 -27.7574 30.3112 6.36197 27.5833 -81.6035 23.837 6.44658 21.7118 -20.3148 TIMING: 42091000 CPU: 8334.5, 0.00887284/step Wall: 8334.5, 0.00887284/step, 19.4931 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42091000 1868.3858 10361.7512 6821.0212 90.9710 -67401.4115 -786.9086 0.0000 0.0000 21936.1741 -27110.0168 309.9912 -49046.1909 -26935.7068 309.7471 -313.0563 -306.1442 313290.5433 -43.2126 -43.2252 PRESSURE: 42091500 -389.519 -277.015 103.732 -277.015 -332.609 -367.775 103.732 -367.775 -229.943 GPRESSURE: 42091500 -241.286 -290.851 -144.804 -292.162 -233.322 -463.55 300.722 -240.944 -350.851 PRESSAVG: 42091500 74.1344 70.4733 -3.1918 70.4733 -59.1455 -0.997778 -3.1918 -0.997778 -27.6958 GPRESSAVG: 42091500 75.4737 68.2828 -3.20396 69.517 -59.3841 -1.3669 -0.666204 -0.995673 -28.1892 TIMING: 42091500 CPU: 8338.96, 0.00891699/step Wall: 8338.96, 0.00891699/step, 19.5889 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42091500 1909.8656 10172.4493 6915.3541 81.2551 -67535.5302 -629.8823 0.0000 0.0000 21952.4765 -27134.0120 310.2215 -49086.4884 -26962.2510 309.2903 -317.3570 -275.1533 313027.5274 -4.2357 -4.0332 LDB: ============= START OF LOAD BALANCING ============== 8342.68 LDB: ============== END OF LOAD BALANCING =============== 8342.68 LDB: =============== DONE WITH MIGRATION ================ 8342.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8343.04 LDB: Largest compute 136 load 0.039972 is 13.3% of average load 0.300055 LDB: Average compute 0.011286 is 3.8% of average load 0.300055 LDB: TIME 8343.04 LOAD: AVG 0.300055 MAX 0.324763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8343.04 LOAD: AVG 0.300055 MAX 0.324763 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8343.05 LOAD: AVG 0.300055 MAX 0.318036 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8343.05 LDB: =============== DONE WITH MIGRATION ================ 8343.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 42092000 683.294 -293.244 332.263 -293.244 -379.584 -164.088 332.263 -164.088 110.449 GPRESSURE: 42092000 614.206 -297.021 347.232 -422.215 -231.962 124.899 83.9275 -265.558 163.265 PRESSAVG: 42092000 84.0191 28.3623 2.91156 28.3623 -75.8527 -11.603 2.91156 -11.603 -2.22235 GPRESSAVG: 42092000 82.271 29.5359 4.29815 28.4566 -76.5953 -12.4578 2.6762 -10.5378 -0.220533 TIMING: 42092000 CPU: 8343.42, 0.00892507/step Wall: 8343.42, 0.00892507/step, 19.6054 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42092000 1827.4785 10258.6135 6818.2651 91.4794 -67950.5940 -519.5019 0.0000 0.0000 21936.3240 -27537.9354 309.9933 -49474.2594 -27360.8804 309.3780 138.0531 181.8363 310647.6049 1.9813 1.8184 PRESSURE: 42092500 -85.8666 -13.8985 178.147 -13.8985 -55.5961 5.35026 178.147 5.35026 238.478 GPRESSURE: 42092500 -2.36411 -122.316 165.015 -2.47826 -87.3657 -24.9619 53.5648 -33.6277 228.295 PRESSAVG: 42092500 2.2161 -13.6491 37.1087 -13.6491 -52.0385 -20.3549 37.1087 -20.3549 -16.7616 GPRESSAVG: 42092500 2.46324 -13.9383 38.293 -14.2383 -52.5782 -22.0954 36.4604 -19.9322 -20.2216 TIMING: 42092500 CPU: 8347.87, 0.00890836/step Wall: 8347.87, 0.00890836/step, 19.5675 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42092500 1828.4042 10254.9581 6871.4127 91.3342 -67807.9484 -562.8061 0.0000 0.0000 22130.3464 -27194.2989 312.7351 -49324.6454 -27017.1396 309.3403 32.3385 46.1883 310869.4845 -22.1947 -23.4455 PRESSURE: 42093000 -786.515 -208.252 261.384 -208.252 117.98 -297.204 261.384 -297.204 -620.675 GPRESSURE: 42093000 -742.535 -81.2386 66.7822 -301.936 -31.9782 -234.269 189.135 -197.851 -547.833 PRESSAVG: 42093000 37.6074 37.6011 22.6719 37.6011 -89.9011 -10.1677 22.6719 -10.1677 1.65408 GPRESSAVG: 42093000 38.4048 37.119 24.2246 35.7749 -92.1909 -10.1393 24.4936 -10.9425 2.64828 TIMING: 42093000 CPU: 8352.35, 0.00894872/step Wall: 8352.35, 0.00894872/step, 19.6549 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42093000 1883.2537 10330.1358 6773.7898 89.2496 -67444.4305 -697.5650 0.0000 0.0000 21819.8943 -27245.6723 308.3479 -49065.5666 -27066.8328 309.4557 -429.7367 -440.7821 312481.9859 -16.8799 -17.0459 LDB: ============= START OF LOAD BALANCING ============== 8356.98 LDB: ============== END OF LOAD BALANCING =============== 8356.98 LDB: =============== DONE WITH MIGRATION ================ 8356.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8357.34 LDB: Largest compute 2529 load 0.038437 is 12.8% of average load 0.301342 LDB: Average compute 0.011344 is 3.8% of average load 0.301342 LDB: TIME 8357.34 LOAD: AVG 0.301342 MAX 0.326118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8357.34 LOAD: AVG 0.301342 MAX 0.326118 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8357.35 LOAD: AVG 0.301342 MAX 0.31941 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8357.35 LDB: =============== DONE WITH MIGRATION ================ 8357.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 42093500 537.744 447.566 -210.893 447.566 -47.7846 -205.426 -210.893 -205.426 -507.355 GPRESSURE: 42093500 444.43 275.832 -231.937 445.523 33.2292 -290.516 -331.811 -121.31 -424.535 PRESSAVG: 42093500 -38.8909 42.8356 59.2457 42.8356 -45.3982 -16.8804 59.2457 -16.8804 -23.4417 GPRESSAVG: 42093500 -39.5811 40.5482 58.3896 45.6224 -45.3832 -15.5345 59.202 -18.8267 -24.3179 TIMING: 42093500 CPU: 8356.83, 0.00896995/step Wall: 8356.83, 0.00896995/step, 19.7003 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42093500 1868.9408 10407.2783 6818.0612 77.0419 -67778.4260 -630.6553 0.0000 0.0000 21973.6882 -27264.0708 310.5213 -49237.7590 -27095.4666 310.1522 -5.7985 17.7080 311886.0414 -35.9103 -36.4274 PRESSURE: 42094000 -229.734 111.743 -17.3024 111.743 169.253 -124.117 -17.3024 -124.117 -460.619 GPRESSURE: 42094000 -317.484 16.6823 -78.5093 92.4303 201.268 -101.55 -129.788 -4.57238 -316.889 PRESSAVG: 42094000 8.23988 8.45552 47.7091 8.45552 -46.7898 25.075 47.7091 25.075 -1.70509 GPRESSAVG: 42094000 8.09406 6.60518 47.8121 9.02964 -47.932 25.9475 46.9892 23.6559 -2.55276 TIMING: 42094000 CPU: 8361.28, 0.00889011/step Wall: 8361.28, 0.00889011/step, 19.5237 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42094000 1908.0760 10274.3463 6865.8521 97.7122 -68022.1506 -411.4333 0.0000 0.0000 21941.0575 -27346.5397 310.0602 -49287.5972 -27173.4512 309.8900 -173.6999 -144.3682 313202.9778 -13.4184 -14.1302 PRESSURE: 42094500 266.495 63.1967 184.198 63.1967 353.79 -18.2811 184.198 -18.2811 -80.4293 GPRESSURE: 42094500 353.626 74.5862 208.789 191.532 217.133 -29.3553 75.8527 -80.0612 -18.7923 PRESSAVG: 42094500 11.4857 -60.9062 17.9512 -60.9062 -60.6774 -1.66167 17.9512 -1.66167 8.35055 GPRESSAVG: 42094500 10.9667 -60.7074 16.2519 -61.3267 -60.2919 -3.54873 19.2615 -0.219501 9.23139 TIMING: 42094500 CPU: 8365.7, 0.00884652/step Wall: 8365.7, 0.00884652/step, 19.4267 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42094500 1870.6346 10386.4494 6863.2837 77.7678 -68074.9485 -571.3802 0.0000 0.0000 21969.6921 -27478.5010 310.4648 -49448.1931 -27305.8590 309.3618 179.9521 183.9891 310941.2802 -13.6137 -13.3646 LDB: ============= START OF LOAD BALANCING ============== 8371.19 LDB: ============== END OF LOAD BALANCING =============== 8371.19 LDB: =============== DONE WITH MIGRATION ================ 8371.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8371.55 LDB: Largest compute 280 load 0.037917 is 12.6% of average load 0.301448 LDB: Average compute 0.011365 is 3.8% of average load 0.301448 LDB: TIME 8371.55 LOAD: AVG 0.301448 MAX 0.324975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8371.56 LOAD: AVG 0.301448 MAX 0.324975 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8371.56 LOAD: AVG 0.301448 MAX 0.319526 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8371.56 LDB: =============== DONE WITH MIGRATION ================ 8371.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 42095000 -251.792 194.12 432.712 194.12 705.104 -232.192 432.712 -232.192 342.289 GPRESSURE: 42095000 -46.6202 288.853 309.084 131 456.738 -27.9991 318.151 -351.522 426.988 PRESSAVG: 42095000 50.7871 -7.00891 55.6834 -7.00891 -48.9165 44.4348 55.6834 44.4348 6.52736 GPRESSAVG: 42095000 49.3132 -5.35974 57.7201 -7.37064 -49.1078 45.5718 55.7684 44.4009 6.16546 TIMING: 42095000 CPU: 8370.16, 0.00891351/step Wall: 8370.16, 0.00891351/step, 19.5726 hours remaining, 3689.937500 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: 42095000 1854.9449 10324.7635 6875.4108 78.1033 -68025.9919 -526.0347 0.0000 0.0000 21997.5524 -27421.2517 310.8585 -49418.8042 -27250.1806 308.7255 265.2005 279.0352 311463.2478 2.7993 2.1236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42095000 WRITING COORDINATES TO DCD FILE AT STEP 42095000 WRITING COORDINATES TO RESTART FILE AT STEP 42095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42095500 384.265 85.3204 -18.6566 85.3204 163.102 -7.6958 -18.6566 -7.6958 -144.252 GPRESSURE: 42095500 483.869 169.279 -3.14073 165.884 49.0477 -119.852 161.384 20.3474 -62.1621 PRESSAVG: 42095500 59.3301 32.0061 77.6733 32.0061 -18.7511 9.85685 77.6733 9.85685 33.1385 GPRESSAVG: 42095500 58.5896 30.9706 77.9616 32.3265 -18.5249 8.76524 77.4729 9.83847 33.2709 TIMING: 42095500 CPU: 8374.65, 0.0089777/step Wall: 8374.65, 0.0089777/step, 19.7123 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42095500 1826.7132 10507.9585 6876.0157 71.2175 -68008.2802 -495.5743 0.0000 0.0000 21978.4451 -27243.5044 310.5885 -49221.9495 -27073.8970 310.1697 134.3718 156.9182 310952.5039 24.5725 24.4452 PRESSURE: 42096000 657.071 82.4423 152.87 82.4423 491.97 199.926 152.87 199.926 401.766 GPRESSURE: 42096000 673.14 163.756 182.39 114.868 426.706 -43.8695 221.153 273.823 505.815 PRESSAVG: 42096000 47.5398 -9.80331 86.0789 -9.80331 -45.3137 7.44125 86.0789 7.44125 17.6114 GPRESSAVG: 42096000 49.1384 -9.33866 86.82 -8.77885 -45.5923 8.46647 83.6405 8.34512 18.7774 TIMING: 42096000 CPU: 8379.15, 0.00899542/step Wall: 8379.15, 0.00899542/step, 19.7499 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42096000 1863.5631 10308.8182 6801.4032 81.7377 -68105.6711 -496.5261 0.0000 0.0000 22034.1897 -27512.4853 311.3763 -49546.6750 -27341.4258 310.1607 516.9357 535.2202 309746.1952 6.6125 7.4411 PRESSURE: 42096500 389.542 -96.0942 260.91 -96.0942 -181.19 13.4655 260.91 13.4655 -146.88 GPRESSURE: 42096500 425.114 -43.7122 248.692 -134.33 -249.168 58.5413 16.4184 -10.2729 -119.007 PRESSAVG: 42096500 0.568968 59.7823 -4.40205 59.7823 -28.6887 28.8344 -4.40205 28.8344 -0.340837 GPRESSAVG: 42096500 -0.886412 62.5804 -6.71732 58.4159 -27.352 29.1686 -3.69114 25.3373 0.537198 TIMING: 42096500 CPU: 8383.64, 0.00898702/step Wall: 8383.64, 0.00898701/step, 19.7302 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42096500 1829.1849 10227.5375 6855.9419 91.6930 -67975.5188 -451.4704 0.0000 0.0000 21897.1967 -27525.4351 309.4403 -49422.6319 -27343.4769 310.0191 20.4908 18.9801 309565.4965 -9.4868 -9.2337 LDB: ============= START OF LOAD BALANCING ============== 8385.59 LDB: ============== END OF LOAD BALANCING =============== 8385.59 LDB: =============== DONE WITH MIGRATION ================ 8385.59 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8385.95 LDB: Largest compute 136 load 0.037949 is 12.6% of average load 0.301952 LDB: Average compute 0.011376 is 3.8% of average load 0.301952 LDB: TIME 8385.95 LOAD: AVG 0.301952 MAX 0.321905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8385.95 LOAD: AVG 0.301952 MAX 0.321905 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8385.95 LOAD: AVG 0.301952 MAX 0.318765 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8385.95 LDB: =============== DONE WITH MIGRATION ================ 8385.96 Info: useSync: 1 useProxySync: 0 PRESSURE: 42097000 -96.0612 172.692 3.26279 172.692 353.513 352.394 3.26279 352.394 215.471 GPRESSURE: 42097000 -5.40622 133.187 -6.05379 144.33 243.516 457.082 234.427 280.475 302.01 PRESSAVG: 42097000 -13.9904 62.3217 7.62579 62.3217 13.3435 -7.0184 7.62579 -7.0184 3.13283 GPRESSAVG: 42097000 -11.6451 60.6994 8.57309 60.0491 14.1261 -8.39759 8.34491 -7.30221 1.943 TIMING: 42097000 CPU: 8388.14, 0.00899273/step Wall: 8388.14, 0.00899273/step, 19.7415 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42097000 1846.5652 10298.6898 6796.1048 89.9360 -68150.2490 -347.5722 0.0000 0.0000 22018.3379 -27448.1875 311.1523 -49466.5254 -27270.7871 309.9738 157.6408 180.0399 310603.9751 0.8286 1.4747 PRESSURE: 42097500 -8.50419 264.042 126.589 264.042 -53.758 265.642 126.589 265.642 296.411 GPRESSURE: 42097500 243.35 168.517 174.454 157.96 -254.873 179.094 94.578 241.99 287.241 PRESSAVG: 42097500 -23.8312 8.26983 -21.9598 8.26983 28.4028 28.8537 -21.9598 28.8537 -20.6215 GPRESSAVG: 42097500 -25.2084 10.5899 -21.5377 7.4558 26.7012 29.7493 -21.1024 28.8616 -19.0364 TIMING: 42097500 CPU: 8392.59, 0.00891981/step Wall: 8392.59, 0.00891981/step, 19.5802 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42097500 1829.1854 10380.9658 6872.6691 83.0615 -67715.8493 -727.6668 0.0000 0.0000 21965.3907 -27312.2436 310.4040 -49277.6343 -27143.2207 309.6034 78.0495 91.9056 311102.9339 -5.3500 -5.8478 PRESSURE: 42098000 -137.449 51.5432 -387.309 51.5432 724.049 69.4447 -387.309 69.4447 1044.52 GPRESSURE: 42098000 13.3936 35.3405 -291.104 58.5811 569.193 183.262 -348.841 231.827 1102.49 PRESSAVG: 42098000 -17.6833 -3.85052 15.5252 -3.85052 17.5205 44.4361 15.5252 44.4361 -2.75118 GPRESSAVG: 42098000 -16.0044 -5.92359 16.1274 -4.65265 16.9526 43.2882 15.503 44.6333 -3.22117 TIMING: 42098000 CPU: 8397.06, 0.00892777/step Wall: 8397.06, 0.00892777/step, 19.5965 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42098000 1867.3830 10256.9720 6866.5385 82.7644 -68013.0809 -514.9284 0.0000 0.0000 22221.7137 -27232.6377 314.0263 -49454.3514 -27052.1213 310.5271 543.7057 561.6919 309876.9487 -0.9714 -0.7576 LDB: ============= START OF LOAD BALANCING ============== 8399.89 LDB: ============== END OF LOAD BALANCING =============== 8399.89 LDB: =============== DONE WITH MIGRATION ================ 8399.89 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8400.25 LDB: Largest compute 2597 load 0.038523 is 12.7% of average load 0.302644 LDB: Average compute 0.011379 is 3.8% of average load 0.302644 LDB: TIME 8400.25 LOAD: AVG 0.302644 MAX 0.32347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8400.26 LOAD: AVG 0.302644 MAX 0.32347 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8400.26 LOAD: AVG 0.302644 MAX 0.320214 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8400.26 LDB: =============== DONE WITH MIGRATION ================ 8400.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 42098500 -326.805 -364.306 191.923 -364.306 216.578 -169.813 191.923 -169.813 -269.286 GPRESSURE: 42098500 -326.754 -340.956 116.431 -362.64 268.98 -185.382 152.902 -68.7134 -193.991 PRESSAVG: 42098500 -31.1317 11.8614 19.361 11.8614 9.48028 16.2271 19.361 16.2271 13.4838 GPRESSAVG: 42098500 -31.1462 12.9959 18.8848 9.81479 7.73899 15.7785 21.9541 14.6015 14.0223 TIMING: 42098500 CPU: 8401.56, 0.00900698/step Wall: 8401.56, 0.00900698/step, 19.7691 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42098500 1899.7953 10360.7480 6820.4576 86.7406 -67738.6636 -721.4840 0.0000 0.0000 21926.3012 -27366.1048 309.8516 -49292.4061 -27188.6279 311.0494 -126.5043 -83.9220 310535.6801 -2.7225 -3.1283 PRESSURE: 42099000 -11.38 73.4594 -38.9819 73.4594 -317.422 -0.0126468 -38.9819 -0.0126467 0.291972 GPRESSURE: 42099000 96.8237 -26.1106 35.0554 -9.95992 -372.165 -77.4133 196.286 -183.903 44.4374 PRESSAVG: 42099000 22.0636 5.07724 50.6968 5.07724 -13.1986 74.4188 50.6968 74.4188 29.0421 GPRESSAVG: 42099000 24.5789 7.69274 50.4851 6.8225 -12.471 74.329 50.4135 71.9085 28.0341 TIMING: 42099000 CPU: 8406.13, 0.00912771/step Wall: 8406.13, 0.00912771/step, 20.0328 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42099000 1909.9642 10394.2375 6879.5554 71.2608 -67902.9641 -638.3953 0.0000 0.0000 22043.4838 -27242.8577 311.5076 -49286.3415 -27064.0701 310.7590 -109.5032 -76.9678 310476.5529 12.6357 13.3807 PRESSURE: 42099500 255.517 175.417 -76.7005 175.417 192.094 129.659 -76.7005 129.659 813.627 GPRESSURE: 42099500 424.14 107.307 -99.597 309.732 129.934 208.045 -51.416 -161.5 807.138 PRESSAVG: 42099500 63.1178 -21.989 -85.0323 -21.989 -53.8748 32.2765 -85.0323 32.2765 45.1992 GPRESSAVG: 42099500 63.167 -23.8234 -84.3805 -22.3095 -53.822 33.738 -82.5364 31.6639 46.6446 TIMING: 42099500 CPU: 8410.68, 0.00910234/step Wall: 8410.68, 0.00910234/step, 19.9759 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42099500 1900.3006 10325.9319 6872.6099 84.1228 -67687.3908 -694.8912 0.0000 0.0000 22078.7708 -27120.5459 312.0063 -49199.3167 -26948.2029 311.5613 420.4129 453.7371 310527.5332 18.1474 18.6632 LDB: ============= START OF LOAD BALANCING ============== 8414.44 LDB: ============== END OF LOAD BALANCING =============== 8414.44 LDB: =============== DONE WITH MIGRATION ================ 8414.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8414.8 LDB: Largest compute 280 load 0.037622 is 12.5% of average load 0.301359 LDB: Average compute 0.011368 is 3.8% of average load 0.301359 LDB: TIME 8414.8 LOAD: AVG 0.301359 MAX 0.325857 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8414.81 LOAD: AVG 0.301359 MAX 0.325857 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8414.81 LOAD: AVG 0.301359 MAX 0.318445 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8414.81 LDB: =============== DONE WITH MIGRATION ================ 8414.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 42100000 -168.133 -150.6 -114.473 -150.6 282.616 379.898 -114.473 379.898 117.719 GPRESSURE: 42100000 -130.629 -77.4637 208.61 12.8945 227.66 445.827 -35.1715 277.94 150.212 PRESSAVG: 42100000 43.7807 -11.5458 63.8303 -11.5458 -91.3796 31.0537 63.8303 31.0537 4.38671 GPRESSAVG: 42100000 44.1386 -10.1744 64.005 -11.0007 -92.6027 29.8061 61.9993 32.2485 4.67933 TIMING: 42100000 CPU: 8415.2, 0.00904268/step Wall: 8415.2, 0.00904268/step, 19.8437 hours remaining, 3689.937500 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: 42100000 1862.8187 10302.1578 6852.1571 73.8280 -67469.2726 -617.2383 0.0000 0.0000 21985.3082 -27010.2411 310.6855 -48995.5492 -26846.9943 311.5727 77.4004 82.4142 312093.0561 -14.4041 -14.5949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42100000 WRITING COORDINATES TO DCD FILE AT STEP 42100000 WRITING COORDINATES TO RESTART FILE AT STEP 42100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42100500 318.05 -179.092 106.26 -179.092 111.421 -72.712 106.26 -72.712 -394.38 GPRESSURE: 42100500 447.455 -262.84 249.179 -231.356 -14.3029 13.8174 113.818 17.1364 -331.475 PRESSAVG: 42100500 -8.83377 5.68335 86.7401 5.68335 -9.44518 10.9711 86.7401 10.9711 -25.8611 GPRESSAVG: 42100500 -9.53102 3.10546 87.0234 5.11352 -7.96735 10.8186 85.4149 10.5155 -26.2202 TIMING: 42100500 CPU: 8419.7, 0.00901201/step Wall: 8419.7, 0.00901201/step, 19.7751 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42100500 1889.1059 10378.1327 6852.7131 84.3311 -67475.1728 -767.7461 0.0000 0.0000 21981.7659 -27056.8703 310.6354 -49038.6362 -26880.0147 312.1326 11.6971 33.8923 310925.8642 -14.7133 -14.5728 PRESSURE: 42101000 -389.747 -35.998 -75.3986 -35.998 -234.58 -230.611 -75.3986 -230.611 -361.17 GPRESSURE: 42101000 -298.764 45.0748 -130.533 -1.40854 -221.923 -256.012 -193.333 -160.583 -344.697 PRESSAVG: 42101000 4.70634 9.96875 11.7879 9.96875 7.64593 -47.7055 11.7879 -47.7055 -0.346391 GPRESSAVG: 42101000 5.54712 9.8677 14.0043 13.6531 8.64103 -46.1606 12.2289 -47.5426 -0.74499 TIMING: 42101000 CPU: 8424.19, 0.008978/step Wall: 8424.19, 0.008978/step, 19.6992 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42101000 1825.1192 10444.4514 6860.3095 76.3150 -67451.3356 -837.9865 0.0000 0.0000 21936.7888 -27146.3382 309.9998 -49083.1270 -26982.6818 311.8125 -328.4990 -288.4614 312591.1300 4.0020 4.4811 LDB: ============= START OF LOAD BALANCING ============== 8428.81 LDB: ============== END OF LOAD BALANCING =============== 8428.81 LDB: =============== DONE WITH MIGRATION ================ 8428.81 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8429.17 LDB: Largest compute 2513 load 0.037055 is 12.3% of average load 0.300419 LDB: Average compute 0.011326 is 3.8% of average load 0.300419 LDB: TIME 8429.17 LOAD: AVG 0.300419 MAX 0.3283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8429.17 LOAD: AVG 0.300419 MAX 0.3283 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8429.17 LOAD: AVG 0.300419 MAX 0.317936 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8429.18 LDB: =============== DONE WITH MIGRATION ================ 8429.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 42101500 -495.489 34.1931 472.259 34.1931 -237.213 92.8389 472.259 92.8389 -479.063 GPRESSURE: 42101500 -380.288 100.698 303.085 189.704 -224.27 217.58 379.356 25.6931 -511.643 PRESSAVG: 42101500 -32.3457 -74.5939 8.96535 -74.5939 21.8505 -60.7803 8.96535 -60.7803 -2.86443 GPRESSAVG: 42101500 -31.9621 -74.4042 8.11035 -77.1237 21.5947 -63.3909 10.0013 -57.6643 -1.34365 TIMING: 42101500 CPU: 8428.67, 0.00894371/step Wall: 8428.67, 0.00894371/step, 19.6227 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42101500 1899.3035 10265.0114 6898.1717 73.5895 -67745.0736 -671.0720 0.0000 0.0000 22027.4809 -27252.5887 311.2815 -49280.0696 -27081.5533 311.1146 -403.9215 -372.0670 311649.3001 -4.4532 -3.9037 PRESSURE: 42102000 383.933 64.0418 146.392 64.0418 -346.819 455.626 146.392 455.626 217.349 GPRESSURE: 42102000 375.691 62.6024 83.2148 -37.7064 -303.318 489.638 2.5816 246.632 196.827 PRESSAVG: 42102000 -33.0045 -16.7068 90.9414 -16.7068 63.616 22.3867 90.9414 22.3867 -5.30326 GPRESSAVG: 42102000 -32.9491 -15.5564 90.5968 -19.0095 62.9244 23.5376 91.17 20.7528 -4.81409 TIMING: 42102000 CPU: 8433.12, 0.0089024/step Wall: 8433.12, 0.0089024/step, 19.5309 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42102000 1846.9415 10329.1882 6927.1811 87.1060 -67431.6748 -832.3076 0.0000 0.0000 21803.4950 -27270.0705 308.1162 -49073.5655 -27100.2834 309.0617 84.8209 89.7333 311442.4842 8.4361 8.3871 PRESSURE: 42102500 -403.556 146.208 -239.187 146.208 232.575 -237.994 -239.187 -237.994 -402.272 GPRESSURE: 42102500 -261.341 108.254 -429.761 99.0405 283.823 -162.513 -251.833 -399.372 -535.605 PRESSAVG: 42102500 -62.0715 -46.4174 -3.55756 -46.4174 69.175 99.3584 -3.55756 99.3584 -5.7891 GPRESSAVG: 42102500 -62.1282 -44.1579 -2.89829 -42.1711 69.1051 98.3489 -2.08653 99.7465 -5.87611 TIMING: 42102500 CPU: 8437.64, 0.00903817/step Wall: 8437.64, 0.00903817/step, 19.8275 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42102500 1825.6220 10192.3359 6841.6056 87.4910 -67605.4987 -758.1620 0.0000 0.0000 21967.3956 -27449.2107 310.4324 -49416.6063 -27277.1266 309.8582 -191.0845 -171.0413 311677.8515 0.4381 0.3669 LDB: ============= START OF LOAD BALANCING ============== 8443.22 LDB: ============== END OF LOAD BALANCING =============== 8443.22 LDB: =============== DONE WITH MIGRATION ================ 8443.22 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8443.58 LDB: Largest compute 130 load 0.037621 is 12.5% of average load 0.300914 LDB: Average compute 0.011326 is 3.8% of average load 0.300914 LDB: TIME 8443.58 LOAD: AVG 0.300914 MAX 0.324568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8443.59 LOAD: AVG 0.300914 MAX 0.324568 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8443.59 LOAD: AVG 0.300914 MAX 0.318111 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8443.59 LDB: =============== DONE WITH MIGRATION ================ 8443.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 42103000 -106.897 -4.6032 -2.3272 -4.6032 491.795 247.14 -2.3272 247.14 9.16871 GPRESSURE: 42103000 -90.2877 -63.045 70.4063 8.6418 501.894 305.204 -279.431 313.067 75.2862 PRESSAVG: 42103000 -10.3434 -55.6539 18.411 -55.6539 15.2075 -18.7166 18.411 -18.7166 -3.65336 GPRESSAVG: 42103000 -7.1638 -55.256 19.3654 -55.4874 15.2409 -18.7356 18.1243 -17.6673 -4.68882 TIMING: 42103000 CPU: 8442.18, 0.00909676/step Wall: 8442.18, 0.00909676/step, 19.9548 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42103000 1877.3759 10196.9468 6840.2562 80.9103 -67859.8320 -582.5425 0.0000 0.0000 21924.3954 -27522.4899 309.8247 -49446.8852 -27354.2486 309.2272 131.3555 162.2975 311042.8385 0.4036 1.1294 PRESSURE: 42103500 174.52 4.66452 128.997 4.66452 -242.956 127.288 128.997 127.288 105.881 GPRESSURE: 42103500 218.265 -218.181 352.42 94.0511 -271.602 162.066 148.793 53.5255 85.6934 PRESSAVG: 42103500 16.2436 -68.9715 15.7521 -68.9715 11.9243 79.2165 15.7521 79.2165 3.38448 GPRESSAVG: 42103500 16.022 -68.4131 15.3075 -69.8598 11.635 80.4191 15.0456 76.7755 4.41519 TIMING: 42103500 CPU: 8446.7, 0.00903656/step Wall: 8446.7, 0.00903657/step, 19.8215 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42103500 1886.7085 10337.8424 6858.0968 82.9875 -67698.1131 -780.7809 0.0000 0.0000 22046.0770 -27267.1818 311.5442 -49313.2588 -27095.2173 309.8344 12.4819 10.7855 310726.5053 10.5175 10.6907 PRESSURE: 42104000 -519.8 92.7005 113.133 92.7005 -273.558 -71.2635 113.133 -71.2635 -272.983 GPRESSURE: 42104000 -539.007 -59.2968 84.8772 135.772 -338.506 -294.756 101.838 193.418 -208.867 PRESSAVG: 42104000 40.5435 -42.5085 -29.2146 -42.5085 -101.649 100.839 -29.2146 100.839 6.57199 GPRESSAVG: 42104000 40.3702 -42.9903 -29.1422 -41.1147 -100.378 100.643 -28.6349 100.787 2.99087 TIMING: 42104000 CPU: 8451.22, 0.00903217/step Wall: 8451.22, 0.00903217/step, 19.8106 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42104000 1879.2297 10262.4941 6856.9739 86.4185 -67800.0176 -656.0745 0.0000 0.0000 21844.7194 -27526.2566 308.6988 -49370.9759 -27359.9826 309.8750 -355.4469 -362.1266 311160.9199 -18.1778 -19.0058 PRESSURE: 42104500 -323.657 95.4091 -349.022 95.4091 87.8413 109.406 -349.022 109.406 285.422 GPRESSURE: 42104500 -266.817 -2.16527 -454.705 189.788 94.398 138.375 -242.858 24.694 259.939 PRESSAVG: 42104500 3.00637 0.30575 22.3795 0.30575 -58.3018 108.493 22.3795 108.493 24.9803 GPRESSAVG: 42104500 3.28189 0.176958 19.9999 -0.208668 -59.1614 107.757 23.5754 108.241 25.7952 TIMING: 42104500 CPU: 8455.76, 0.00907311/step Wall: 8455.76, 0.00907311/step, 19.8991 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42104500 1862.7524 10315.6654 6810.1568 83.5764 -68049.9155 -632.3462 0.0000 0.0000 22035.8191 -27574.2916 311.3993 -49610.1107 -27386.7086 308.7378 16.5355 29.1735 310684.5294 -10.1051 -10.0281 LDB: ============= START OF LOAD BALANCING ============== 8457.7 LDB: ============== END OF LOAD BALANCING =============== 8457.7 LDB: =============== DONE WITH MIGRATION ================ 8457.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8458.07 LDB: Largest compute 130 load 0.041153 is 13.6% of average load 0.301850 LDB: Average compute 0.011356 is 3.8% of average load 0.301850 LDB: TIME 8458.07 LOAD: AVG 0.30185 MAX 0.325916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8458.07 LOAD: AVG 0.30185 MAX 0.325916 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8458.08 LOAD: AVG 0.30185 MAX 0.319777 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8458.08 LDB: =============== DONE WITH MIGRATION ================ 8458.08 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42105000 WRITING COORDINATES TO RESTART FILE AT STEP 42105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42105000 112.581 -77.5118 -188.317 -77.5118 426.588 -327.031 -188.317 -327.031 -258.934 GPRESSURE: 42105000 -65.1625 -28.4006 -80.671 -168.705 551.009 -203.968 -106.837 -103.587 -123.375 PRESSAVG: 42105000 20.2325 -11.0759 -6.01821 -11.0759 23.047 102.449 -6.01821 102.449 -9.82687 GPRESSAVG: 42105000 20.4917 -10.4932 -2.64139 -12.5757 22.2556 102.63 -7.84516 102.082 -10.3269 TIMING: 42105000 CPU: 8460.3, 0.00909029/step Wall: 8460.3, 0.00909029/step, 19.9355 hours remaining, 3689.937500 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: 42105000 1828.5708 10289.3816 6839.9522 77.0882 -68157.0911 -425.9742 0.0000 0.0000 21931.1118 -27616.9608 309.9196 -49548.0725 -27445.3223 309.8058 93.4114 120.8239 309758.5141 11.1509 10.8068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42105000 PRESSURE: 42105500 527.916 12.8875 -80.1723 12.8875 78.8804 41.2954 -80.1723 41.2954 -34.7835 GPRESSURE: 42105500 536.216 14.9686 5.93826 -39.4997 -33.6464 31.3977 -80.235 95.0294 139.989 PRESSAVG: 42105500 89.5559 7.50205 93.7692 7.50205 -93.528 -3.71373 93.7692 -3.71373 -54.2063 GPRESSAVG: 42105500 90.8264 3.57421 93.9097 8.75489 -93.1573 -5.05717 92.6175 -0.386704 -53.2723 TIMING: 42105500 CPU: 8464.87, 0.00914325/step Wall: 8464.87, 0.00914325/step, 20.0504 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42105500 1853.4200 10290.3117 6870.2314 87.4014 -67942.2476 -601.1875 0.0000 0.0000 21979.8637 -27462.2069 310.6086 -49442.0706 -27294.7752 307.4306 190.6708 214.1862 310424.6095 -19.3928 -18.5344 PRESSURE: 42106000 62.6601 -180.516 -526.916 -180.516 -173.543 -326.121 -526.916 -326.121 -409.422 GPRESSURE: 42106000 69.5557 -126.721 -700.476 -207.437 -236.21 -274.446 -443.735 -121.551 -351.14 PRESSAVG: 42106000 -2.99079 -27.0133 22.7555 -27.0133 -14.7862 15.5193 22.7555 15.5193 -19.262 GPRESSAVG: 42106000 -2.20741 -24.8713 22.5138 -26.0487 -15.4702 15.7093 23.3411 14.5998 -19.1312 TIMING: 42106000 CPU: 8469.46, 0.00917775/step Wall: 8469.46, 0.00917775/step, 20.1248 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42106000 1842.4489 10396.0336 6900.5327 76.9450 -68000.3502 -518.1165 0.0000 0.0000 21742.8967 -27559.6098 307.2599 -49302.5065 -27385.2362 308.8055 -173.4351 -172.5983 310558.4503 -12.3463 -12.2696 LDB: ============= START OF LOAD BALANCING ============== 8472.32 LDB: ============== END OF LOAD BALANCING =============== 8472.32 LDB: =============== DONE WITH MIGRATION ================ 8472.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8472.69 LDB: Largest compute 93 load 0.038200 is 12.6% of average load 0.302072 LDB: Average compute 0.011335 is 3.8% of average load 0.302072 LDB: TIME 8472.69 LOAD: AVG 0.302072 MAX 0.328467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8472.69 LOAD: AVG 0.302072 MAX 0.328467 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8472.69 LOAD: AVG 0.302072 MAX 0.319952 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8472.7 LDB: =============== DONE WITH MIGRATION ================ 8472.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42106500 467.602 -356.485 395.886 -356.485 1.87903 -54.2113 395.886 -54.2113 -30.1807 GPRESSURE: 42106500 448.939 -445.757 306.216 -260.308 -55.3246 1.13399 299.856 17.9854 126.612 PRESSAVG: 42106500 16.1909 -50.1441 41.942 -50.1441 -3.38167 -49.057 41.942 -49.057 -40.4082 GPRESSAVG: 42106500 16.2992 -51.7613 41.6788 -50.2395 -3.2399 -48.6851 41.9428 -49.1231 -41.3838 TIMING: 42106500 CPU: 8473.98, 0.00904423/step Wall: 8473.98, 0.00904423/step, 19.8307 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42106500 1872.7817 10227.1884 6770.7797 86.2974 -67620.0777 -785.9897 0.0000 0.0000 21909.5103 -27539.5099 309.6144 -49449.0202 -27361.8822 308.9955 146.4335 173.4086 310553.8135 -9.1996 -9.4415 PRESSURE: 42107000 29.4685 -67.572 -155.758 -67.572 -17.7395 -281.378 -155.758 -281.378 -312.594 GPRESSURE: 42107000 15.0088 41.604 -212.137 -42.1323 -30.3329 -210.022 -15.1162 -36.8225 -251.68 PRESSAVG: 42107000 14.546 -70.9282 20.4037 -70.9282 13.7848 -53.6454 20.4037 -53.6454 -7.62283 GPRESSAVG: 42107000 16.3101 -71.1083 19.3689 -69.7078 13.8982 -54.6737 20.4295 -53.429 -8.36313 TIMING: 42107000 CPU: 8478.51, 0.0090516/step Wall: 8478.51, 0.0090516/step, 19.8456 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42107000 1831.6733 10350.1226 6817.1058 82.8191 -67722.7020 -780.9958 0.0000 0.0000 21881.9558 -27540.0212 309.2250 -49421.9770 -27370.9513 309.4882 -100.2884 -89.0015 309648.6986 6.9027 7.2817 PRESSURE: 42107500 -112.607 -212.685 277.306 -212.685 302.701 -269.179 277.306 -269.179 237.618 GPRESSURE: 42107500 -42.9348 -242.53 97.5937 -28.1803 334.707 -130.96 136.743 -243.176 174.301 PRESSAVG: 42107500 12.0502 -60.4874 30.3376 -60.4874 1.34475 21.7663 30.3376 21.7663 35.1502 GPRESSAVG: 42107500 11.4699 -60.8541 30.8142 -58.9581 -0.47158 20.0084 30.0744 22.6837 34.4295 TIMING: 42107500 CPU: 8483.02, 0.00901712/step Wall: 8483.02, 0.00901712/step, 19.7688 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42107500 1828.7335 10415.6626 6797.6800 85.8342 -67817.7277 -591.8516 0.0000 0.0000 21738.8566 -27542.8124 307.2028 -49281.6690 -27382.8360 308.7725 142.5709 155.3578 310698.4742 16.1817 15.1426 LDB: ============= START OF LOAD BALANCING ============== 8486.77 LDB: ============== END OF LOAD BALANCING =============== 8486.77 LDB: =============== DONE WITH MIGRATION ================ 8486.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8487.13 LDB: Largest compute 2511 load 0.037315 is 12.4% of average load 0.301161 LDB: Average compute 0.011354 is 3.8% of average load 0.301161 LDB: TIME 8487.13 LOAD: AVG 0.301161 MAX 0.327159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8487.13 LOAD: AVG 0.301161 MAX 0.327159 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8487.14 LOAD: AVG 0.301161 MAX 0.319224 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8487.14 LDB: =============== DONE WITH MIGRATION ================ 8487.14 Info: useSync: 1 useProxySync: 0 PRESSURE: 42108000 -97.5011 -38.8718 205.647 -38.8718 302.349 83.4124 205.647 83.4124 -70.0956 GPRESSURE: 42108000 -19.9031 -31.0514 240.931 -26.1824 361.211 205.648 181.366 -9.08553 -235.577 PRESSAVG: 42108000 -21.9821 -48.0977 -25.0863 -48.0977 23.4577 -15.3339 -25.0863 -15.3339 -23.0595 GPRESSAVG: 42108000 -21.2219 -49.0294 -25.8272 -48.4325 23.3684 -13.6859 -26.2138 -17.7234 -22.9424 TIMING: 42108000 CPU: 8487.53, 0.00903228/step Wall: 8487.53, 0.00903228/step, 19.8008 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42108000 1842.7886 10400.5432 6880.3794 81.6518 -67600.7720 -707.7885 0.0000 0.0000 21843.0799 -27260.1175 308.6756 -49103.1974 -27094.2186 309.6414 44.9176 35.2436 311722.0771 -7.1946 -6.9320 PRESSURE: 42108500 226.008 148.847 -275.718 148.847 699.026 460.811 -275.718 460.811 -218.378 GPRESSURE: 42108500 187.462 194.977 -311.807 104.727 622.685 317.457 -202.416 359.756 -121.534 PRESSAVG: 42108500 54.8272 -47.2629 -48.3106 -47.2629 -57.4384 -40.5208 -48.3106 -40.5208 30.381 GPRESSAVG: 42108500 55.3739 -47.0969 -48.4742 -45.7104 -56.9427 -38.9642 -46.3552 -41.0165 27.5997 TIMING: 42108500 CPU: 8492.04, 0.00901632/step Wall: 8492.04, 0.00901632/step, 19.7645 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42108500 1879.7013 10255.1534 6819.7825 86.8480 -67924.1522 -594.4663 0.0000 0.0000 22029.4877 -27447.6455 311.3098 -49477.1332 -27272.5144 309.4929 235.5518 229.5377 309598.6068 9.2566 8.6769 PRESSURE: 42109000 -391.554 109.188 -347.089 109.188 -596.171 -12.756 -347.089 -12.756 -392.954 GPRESSURE: 42109000 -344.626 -152.802 -552.062 264.562 -689.218 -66.5963 -186.131 154.593 -331.993 PRESSAVG: 42109000 27.5854 -91.6735 -20.2751 -91.6735 76.4582 29.0898 -20.2751 29.0898 54.1352 GPRESSAVG: 42109000 25.5978 -92.9215 -21.8565 -94.4961 77.1349 28.5695 -18.27 32.2968 52.9675 TIMING: 42109000 CPU: 8496.52, 0.00895618/step Wall: 8496.52, 0.00895618/step, 19.6314 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42109000 1844.5831 10396.2432 6829.8661 78.0771 -67743.1027 -783.8359 0.0000 0.0000 21880.2239 -27497.9452 309.2005 -49378.1691 -27335.6154 308.4530 -460.2266 -455.2791 310976.6196 52.7262 51.9001 LDB: ============= START OF LOAD BALANCING ============== 8501.14 LDB: ============== END OF LOAD BALANCING =============== 8501.14 LDB: =============== DONE WITH MIGRATION ================ 8501.14 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8501.5 LDB: Largest compute 2778 load 0.037713 is 12.5% of average load 0.301841 LDB: Average compute 0.011357 is 3.8% of average load 0.301841 LDB: TIME 8501.5 LOAD: AVG 0.301841 MAX 0.323806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8501.51 LOAD: AVG 0.301841 MAX 0.323806 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8501.51 LOAD: AVG 0.301841 MAX 0.319548 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8501.51 LDB: =============== DONE WITH MIGRATION ================ 8501.51 Info: useSync: 1 useProxySync: 0 PRESSURE: 42109500 200.008 489.967 -537.404 489.967 388.172 194.053 -537.404 194.053 -550.699 GPRESSURE: 42109500 349.023 421.396 -390.728 406.242 530.97 244.994 -427.085 92.2589 -668.482 PRESSAVG: 42109500 107.415 -39.5474 -6.1489 -39.5474 -81.982 20.4007 -6.1489 20.4007 -14.6188 GPRESSAVG: 42109500 109.195 -40.5764 -6.17586 -41.0448 -80.6797 20.4553 -6.56655 17.4072 -14.2007 TIMING: 42109500 CPU: 8500.99, 0.00894339/step Wall: 8500.99, 0.00894339/step, 19.6022 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42109500 1888.1233 10279.0224 6889.0889 88.1054 -67882.8946 -463.0671 0.0000 0.0000 22133.9604 -27067.6614 312.7862 -49201.6217 -26884.7454 309.7322 12.4939 70.5036 310685.3499 3.6048 4.7716 WRITING COORDINATES TO DCD FILE AT STEP 42110000 WRITING COORDINATES TO RESTART FILE AT STEP 42110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42110000 111.637 -148.531 -177.917 -148.531 -380.351 128.517 -177.917 128.517 -354.588 GPRESSURE: 42110000 212.597 -110.546 -188.86 -184.69 -489.923 276.359 -471.219 -96.6223 -294.676 PRESSAVG: 42110000 105.424 -20.9488 -4.21161 -20.9488 -143.993 44.1064 -4.21161 44.1064 13.0221 GPRESSAVG: 42110000 103.148 -19.3194 -3.12087 -21.9368 -143.255 45.5585 -4.93973 43.7067 13.692 TIMING: 42110000 CPU: 8505.5, 0.00901158/step Wall: 8505.5, 0.00901158/step, 19.7504 hours remaining, 3689.937500 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: 42110000 1928.0152 10346.3507 6842.4193 89.9641 -67733.3211 -642.7514 0.0000 0.0000 22062.3063 -27107.0170 311.7736 -49169.3233 -26924.5078 311.2045 -207.7675 -190.6674 311327.4917 -8.5156 -8.8049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42110000 PRESSURE: 42110500 331.445 210.088 188.585 210.088 -110.767 -54.1155 188.585 -54.1155 179.444 GPRESSURE: 42110500 438.622 319.291 399.717 375.346 -111.915 243.181 100.967 90.8107 94.6525 PRESSAVG: 42110500 32.9124 19.393 -46.3712 19.393 22.6508 -3.63672 -46.3712 -3.63672 -10.4927 GPRESSAVG: 42110500 33.5143 19.3193 -44.9918 17.4931 23.5285 -3.1364 -45.4272 -2.77321 -12.0288 TIMING: 42110500 CPU: 8510, 0.00901535/step Wall: 8510, 0.00901535/step, 19.7574 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42110500 1873.1879 10407.6527 6868.6384 87.9645 -67706.1260 -743.2143 0.0000 0.0000 22015.2449 -27196.6520 311.1085 -49211.8969 -27020.0295 311.7855 133.3743 140.4531 310519.8100 15.0235 15.0047 LDB: ============= START OF LOAD BALANCING ============== 8515.56 LDB: ============== END OF LOAD BALANCING =============== 8515.56 LDB: =============== DONE WITH MIGRATION ================ 8515.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8515.93 LDB: Largest compute 280 load 0.037540 is 12.4% of average load 0.302079 LDB: Average compute 0.011378 is 3.8% of average load 0.302079 LDB: TIME 8515.93 LOAD: AVG 0.302079 MAX 0.323893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8515.93 LOAD: AVG 0.302079 MAX 0.323893 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8515.93 LOAD: AVG 0.302079 MAX 0.319994 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8515.94 LDB: =============== DONE WITH MIGRATION ================ 8515.94 Info: useSync: 1 useProxySync: 0 PRESSURE: 42111000 -162.526 -87.0746 44.677 -87.0746 401.769 -147.945 44.677 -147.945 -20.9674 GPRESSURE: 42111000 -127.731 -126.87 31.303 -82.8641 494.692 -142.738 103.731 -99.8777 -54.5234 PRESSAVG: 42111000 43.4144 24.9728 -48.5175 24.9728 9.87217 82.661 -48.5175 82.661 48.3627 GPRESSAVG: 42111000 42.5462 20.3429 -48.0909 26.7674 11.4182 86.0811 -49.2363 83.432 49.3074 TIMING: 42111000 CPU: 8514.54, 0.00906188/step Wall: 8514.54, 0.00906188/step, 19.8581 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42111000 1806.4617 10413.1910 6911.6822 92.0273 -67745.3358 -603.7930 0.0000 0.0000 22127.3349 -26998.4316 312.6925 -49125.7665 -26822.2804 311.1054 72.7586 104.1461 310375.5489 33.8831 34.4239 PRESSURE: 42111500 -517.839 -396.555 -170.287 -396.555 -205.514 216.293 -170.287 216.293 548.496 GPRESSURE: 42111500 -435.064 -145.366 -295.349 -344.375 103.719 -4.67801 -130.32 139.127 217.822 PRESSAVG: 42111500 -3.73974 -2.42167 -31.6389 -2.42167 -30.8635 -12.1622 -31.6389 -12.1622 -2.38271 GPRESSAVG: 42111500 -4.41342 0.145606 -32.0844 -2.96531 -29.9077 -13.5883 -29.3194 -11.2181 -1.9869 TIMING: 42111500 CPU: 8519.04, 0.0090032/step Wall: 8519.04, 0.0090032/step, 19.7283 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42111500 1837.5793 10338.3012 6902.4597 89.3864 -67494.9996 -813.1069 0.0000 0.0000 22033.9083 -27106.4715 311.3723 -49140.3798 -26931.3508 311.9800 -58.2856 -37.8411 311488.1727 -12.3286 -12.1027 PRESSURE: 42112000 -304.84 -299.581 131.588 -299.581 -84.3913 291.789 131.588 291.789 -783.431 GPRESSURE: 42112000 -346.416 -84.1198 311.321 -369.832 -151.4 349.796 196.537 104.761 -595.991 PRESSAVG: 42112000 -94.1251 -41.3568 -28.8968 -41.3568 98.4333 43.5868 -28.8968 43.5868 -16.9003 GPRESSAVG: 42112000 -95.3802 -42.4706 -28.1971 -38.8616 98.9011 44.3865 -31.1485 43.8558 -16.4057 TIMING: 42112000 CPU: 8523.56, 0.00904321/step Wall: 8523.56, 0.00904321/step, 19.8147 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42112000 1921.0066 10401.5315 6909.3271 77.0155 -67619.6855 -628.6084 0.0000 0.0000 22070.0434 -26869.3697 311.8829 -48939.4131 -26701.5317 311.5989 -390.8873 -364.6024 310307.7872 -4.1974 -4.2949 PRESSURE: 42112500 -407.975 -210.869 327.971 -210.869 -655.657 -410.345 327.971 -410.345 280.167 GPRESSURE: 42112500 -306.715 -28.004 112.203 -23.8137 -552.839 -211.431 272.751 -382.331 176.841 PRESSAVG: 42112500 -73.1095 2.98072 46.2936 2.98072 61.8779 -28.8938 46.2936 -28.8938 -9.127 GPRESSAVG: 42112500 -71.211 4.70393 44.686 3.2191 61.9218 -29.7907 47.9904 -28.6578 -8.32882 TIMING: 42112500 CPU: 8528.08, 0.00903927/step Wall: 8528.08, 0.00903927/step, 19.8048 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42112500 1884.5519 10333.3469 6915.7795 87.6762 -67614.9695 -741.3487 0.0000 0.0000 21879.5727 -27255.3911 309.1913 -49134.9638 -27087.7975 311.2055 -261.1551 -227.5710 309844.5221 -6.7862 -5.8727 LDB: ============= START OF LOAD BALANCING ============== 8530.03 LDB: ============== END OF LOAD BALANCING =============== 8530.03 LDB: =============== DONE WITH MIGRATION ================ 8530.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8530.39 LDB: Largest compute 107 load 0.037192 is 12.3% of average load 0.302908 LDB: Average compute 0.011394 is 3.8% of average load 0.302908 LDB: TIME 8530.4 LOAD: AVG 0.302908 MAX 0.331509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8530.4 LOAD: AVG 0.302908 MAX 0.331509 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8530.4 LOAD: AVG 0.302908 MAX 0.320572 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8530.4 LDB: =============== DONE WITH MIGRATION ================ 8530.41 Info: useSync: 1 useProxySync: 0 PRESSURE: 42113000 -177.879 -134.848 334.867 -134.848 -276.266 190.773 334.867 190.773 -195.713 GPRESSURE: 42113000 -8.53526 -262.286 194.864 -12.1976 -361.825 196.357 172.027 54.4788 -229.687 PRESSAVG: 42113000 -0.579129 -23.5354 -15.758 -23.5354 -15.1323 -11.6512 -15.758 -11.6512 7.32403 GPRESSAVG: 42113000 -1.89844 -21.6986 -15.7886 -24.4556 -15.027 -11.7503 -15.7572 -13.2369 9.0347 TIMING: 42113000 CPU: 8532.58, 0.00900894/step Wall: 8532.58, 0.00900894/step, 19.7371 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42113000 1893.8961 10456.9314 6892.5098 83.2313 -67815.3648 -573.8146 0.0000 0.0000 21938.5878 -27124.0229 310.0253 -49062.6108 -26958.4166 311.0060 -216.6194 -200.0156 310332.9578 -2.7958 -2.6303 PRESSURE: 42113500 -236.951 29.6913 11.5228 29.6913 -522.625 87.1534 11.5228 87.1534 398.281 GPRESSURE: 42113500 -68.5549 71.8619 -10.0125 -180.1 -611.584 71.1426 241.85 -5.40519 340.537 PRESSAVG: 42113500 -12.8944 -35.5126 -11.7852 -35.5126 -11.9282 -41.4389 -11.7852 -41.4389 -29.1847 GPRESSAVG: 42113500 -11.8635 -32.7016 -11.8941 -37.1062 -11.5668 -42.3628 -12.7821 -42.3874 -28.7915 TIMING: 42113500 CPU: 8537.08, 0.00899749/step Wall: 8537.08, 0.00899749/step, 19.7107 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42113500 1881.1389 10317.7926 6839.6561 80.4498 -67808.6146 -677.1223 0.0000 0.0000 22130.0782 -27236.6212 312.7313 -49366.6994 -27054.6950 310.7993 -120.4316 -113.2007 310833.5876 -18.0024 -17.4073 PRESSURE: 42114000 16.0584 -178.307 26.8898 -178.307 83.4296 -384.578 26.8898 -384.578 -13.7175 GPRESSURE: 42114000 92.2519 -182.55 112.159 6.44941 70.8831 -374.779 53.5078 -288.213 -95.5091 PRESSAVG: 42114000 21.8569 -21.1288 7.5794 -21.1288 4.83747 -33.4865 7.5794 -33.4865 24.8823 GPRESSAVG: 42114000 21.5456 -20.4193 6.74709 -20.88 3.28627 -33.6203 8.37562 -32.232 26.1364 TIMING: 42114000 CPU: 8541.53, 0.00890292/step Wall: 8541.53, 0.00890292/step, 19.5023 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42114000 1871.4685 10516.7908 6806.2006 86.7718 -67914.6038 -561.0995 0.0000 0.0000 21889.3127 -27305.1589 309.3289 -49194.4716 -27125.7674 310.8452 28.5902 22.5420 310962.1842 17.1922 16.9894 LDB: ============= START OF LOAD BALANCING ============== 8544.37 LDB: ============== END OF LOAD BALANCING =============== 8544.37 LDB: =============== DONE WITH MIGRATION ================ 8544.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8544.73 LDB: Largest compute 2511 load 0.037845 is 12.6% of average load 0.301113 LDB: Average compute 0.011338 is 3.8% of average load 0.301113 LDB: TIME 8544.74 LOAD: AVG 0.301113 MAX 0.322271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8544.74 LOAD: AVG 0.301113 MAX 0.322271 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8544.74 LOAD: AVG 0.301113 MAX 0.318953 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8544.74 LDB: =============== DONE WITH MIGRATION ================ 8544.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 42114500 186.554 74.0148 -77.9756 74.0148 37.8664 -203.422 -77.9756 -203.422 -132.141 GPRESSURE: 42114500 238.972 17.4078 99.7625 -124.283 -10.9662 -217.686 141.805 -14.9416 -82.6836 PRESSAVG: 42114500 -24.495 -24.0753 -5.71195 -24.0753 0.261154 -41.2681 -5.71195 -41.2681 -22.2924 GPRESSAVG: 42114500 -24.7077 -25.3564 -5.23867 -24.5295 -1.62621 -39.5551 -2.02846 -41.4943 -22.5503 TIMING: 42114500 CPU: 8546.04, 0.00901224/step Wall: 8546.04, 0.00901224/step, 19.7406 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42114500 1865.1140 10397.1760 6912.8295 91.8880 -68224.9331 -400.7385 0.0000 0.0000 22090.8313 -27267.8328 312.1767 -49358.6641 -27098.7002 309.8271 30.7598 48.4409 310287.5209 -15.5088 -16.2947 WRITING COORDINATES TO DCD FILE AT STEP 42115000 WRITING COORDINATES TO RESTART FILE AT STEP 42115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42115000 -454.013 186.605 293.306 186.605 69.8608 -78.1073 293.306 -78.1073 159.137 GPRESSURE: 42115000 -597.699 90.343 344.62 184.461 153.578 -178.389 479.744 -239.572 265.747 PRESSAVG: 42115000 -22.6077 20.591 -11.0892 20.591 46.4689 -20.041 -11.0892 -20.041 -14.7301 GPRESSAVG: 42115000 -23.1646 18.753 -11.1525 21.5032 48.1982 -21.4573 -14.0364 -22.2215 -14.6343 TIMING: 42115000 CPU: 8550.55, 0.00902528/step Wall: 8550.55, 0.00902528/step, 19.7679 hours remaining, 3689.937500 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: 42115000 1853.2560 10474.7092 6905.5686 78.7560 -67744.6737 -743.4572 0.0000 0.0000 21934.1901 -27241.6510 309.9631 -49175.8411 -27084.9075 310.7570 -75.0053 -59.4581 310814.7812 3.0437 3.4664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42115000 PRESSURE: 42115500 -131.326 196.372 380.952 196.372 -26.8715 153.083 380.952 153.083 -39.464 GPRESSURE: 42115500 -76.401 239.176 405.106 263.231 -124.167 -20.3236 328.455 -27.9046 -1.90135 PRESSAVG: 42115500 40.4867 32.3514 -43.5411 32.3514 -26.48 29.8954 -43.5411 29.8954 -9.81412 GPRESSAVG: 42115500 40.9411 33.5174 -42.4858 30.8784 -25.9164 29.8201 -43.7911 29.9498 -8.94317 TIMING: 42115500 CPU: 8555.04, 0.00896638/step Wall: 8555.04, 0.00896638/step, 19.6376 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42115500 1873.8288 10309.3965 6822.4500 92.6158 -67610.0904 -765.5561 0.0000 0.0000 22112.4852 -27164.8702 312.4827 -49277.3554 -26989.1721 310.8804 -65.8871 -67.4897 311757.8282 1.3975 2.0272 LDB: ============= START OF LOAD BALANCING ============== 8558.78 LDB: ============== END OF LOAD BALANCING =============== 8558.78 LDB: =============== DONE WITH MIGRATION ================ 8558.78 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8559.14 LDB: Largest compute 2511 load 0.038630 is 12.8% of average load 0.301332 LDB: Average compute 0.011324 is 3.8% of average load 0.301332 LDB: TIME 8559.14 LOAD: AVG 0.301332 MAX 0.326284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8559.14 LOAD: AVG 0.301332 MAX 0.326284 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8559.15 LOAD: AVG 0.301332 MAX 0.319285 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8559.15 LDB: =============== DONE WITH MIGRATION ================ 8559.15 Info: useSync: 1 useProxySync: 0 PRESSURE: 42116000 187.411 13.8772 -180.571 13.8772 45.4823 -4.6875 -180.571 -4.6875 91.2077 GPRESSURE: 42116000 343.63 -49.0149 -205.151 -103.266 -16.6321 -110.185 -183.958 103.911 71.0416 PRESSAVG: 42116000 27.7257 10.2602 -14.726 10.2602 -3.06254 -59.1841 -14.726 -59.1841 4.01543 GPRESSAVG: 42116000 27.122 11.005 -13.951 11.3677 -2.16416 -58.8458 -13.79 -58.3142 3.38651 TIMING: 42116000 CPU: 8559.53, 0.00899389/step Wall: 8559.53, 0.00899389/step, 19.6966 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42116000 1864.0074 10485.9068 6875.2251 86.9817 -68179.2772 -520.1347 0.0000 0.0000 21981.4458 -27405.8451 310.6309 -49387.2909 -27242.5648 311.2482 108.0338 132.6797 310611.7971 9.5595 9.4481 PRESSURE: 42116500 -203.823 -321.42 137.088 -321.42 203.329 -320.813 137.088 -320.813 1047.17 GPRESSURE: 42116500 -23.3458 -263.253 296.659 -376.566 279.971 -277.031 -33.9106 -327.668 829.286 PRESSAVG: 42116500 19.7482 67.6908 94.0659 67.6908 -10.9067 -50.8297 94.0659 -50.8297 9.13568 GPRESSAVG: 42116500 20.5071 66.0408 92.0198 66.8844 -10.3801 -51.0426 97.5607 -50.9018 8.53356 TIMING: 42116500 CPU: 8564.02, 0.00897377/step Wall: 8564.02, 0.00897377/step, 19.6513 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42116500 1775.9799 10309.3959 6846.6040 83.6023 -67780.3678 -640.0450 0.0000 0.0000 21862.6602 -27542.1706 308.9523 -49404.8308 -27371.0265 310.3285 348.8908 361.9703 310368.7977 5.9924 6.2202 PRESSURE: 42117000 811.082 -84.9666 131.794 -84.9666 110.6 91.333 131.794 91.333 171.033 GPRESSURE: 42117000 714.38 -125.449 34.6775 -156.365 135.771 71.0901 203.818 216.399 265.903 PRESSAVG: 42117000 80.1133 31.7446 -23.7074 31.7446 -3.13203 16.9845 -23.7074 16.9845 -22.8624 GPRESSAVG: 42117000 79.1443 32.669 -21.6138 32.9277 -1.04307 17.4462 -23.9099 19.1535 -22.0961 TIMING: 42117000 CPU: 8568.49, 0.00894005/step Wall: 8568.49, 0.00894005/step, 19.5762 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42117000 1835.2432 10355.6206 6858.0438 90.6606 -67957.3363 -519.7392 0.0000 0.0000 21949.8224 -27387.6850 310.1840 -49337.5074 -27218.4251 309.0979 364.2386 372.0180 310174.9651 18.0396 18.6684 LDB: ============= START OF LOAD BALANCING ============== 8573.11 LDB: ============== END OF LOAD BALANCING =============== 8573.11 LDB: =============== DONE WITH MIGRATION ================ 8573.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8573.47 LDB: Largest compute 2616 load 0.037771 is 12.5% of average load 0.302321 LDB: Average compute 0.011370 is 3.8% of average load 0.302321 LDB: TIME 8573.47 LOAD: AVG 0.302321 MAX 0.332457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8573.47 LOAD: AVG 0.302321 MAX 0.332457 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8573.47 LOAD: AVG 0.302321 MAX 0.31997 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8573.48 LDB: =============== DONE WITH MIGRATION ================ 8573.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 42117500 113.329 59.3005 137.022 59.3005 -365.874 -87.9069 137.022 -87.9069 997.857 GPRESSURE: 42117500 162.026 21.7615 146.995 125.094 -361.453 -162.929 132.076 -209.829 965.409 PRESSAVG: 42117500 -22.7797 17.1839 39.0501 17.1839 3.45666 -16.5241 39.0501 -16.5241 20.6798 GPRESSAVG: 42117500 -21.2548 15.5719 38.0232 14.2182 1.67827 -16.756 39.2629 -16.715 18.4907 TIMING: 42117500 CPU: 8572.97, 0.00895247/step Wall: 8572.97, 0.00895247/step, 19.6022 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42117500 1870.8483 10377.3615 6849.7839 74.5294 -67697.0645 -692.6502 0.0000 0.0000 21925.3981 -27291.7934 309.8389 -49217.1915 -27118.9874 309.8779 248.4372 255.3273 309288.8849 0.4523 -0.3619 PRESSURE: 42118000 25.5242 -143.504 563.148 -143.504 -230.987 2.65639 563.148 2.65639 -193.093 GPRESSURE: 42118000 -51.0884 -118.793 563.242 -44.9148 -273.361 57.1566 349.76 -79.8265 -0.114529 PRESSAVG: 42118000 -18.1402 -33.7012 41.5151 -33.7012 -25.4587 -47.9193 41.5151 -47.9193 20.4347 GPRESSAVG: 42118000 -17.0168 -34.4997 41.2252 -34.0974 -26.1842 -48.9459 42.6585 -45.7902 19.6352 TIMING: 42118000 CPU: 8577.48, 0.00903577/step Wall: 8577.48, 0.00903577/step, 19.7833 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42118000 1814.4175 10376.3480 6853.9168 91.2756 -67932.9412 -490.8202 0.0000 0.0000 22126.9625 -27160.8410 312.6873 -49287.8036 -26989.0560 310.6835 -132.8517 -108.1879 310657.1282 -7.7214 -7.8553 PRESSURE: 42118500 354.682 114.64 220.767 114.64 633.473 192.222 220.767 192.222 -31.4592 GPRESSURE: 42118500 423.957 73.6328 278.174 222.26 672.347 45.2728 222.503 256.775 -96.0177 PRESSAVG: 42118500 17.7344 -23.8073 34.811 -23.8073 -49.3813 -77.6854 34.811 -77.6854 -8.75926 GPRESSAVG: 42118500 18.1881 -24.9278 35.5561 -22.9793 -48.2707 -78.5219 35.133 -77.6421 -9.75626 TIMING: 42118500 CPU: 8582.04, 0.00911501/step Wall: 8582.04, 0.00911501/step, 19.9556 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42118500 1817.0519 10344.0718 6871.2411 87.4423 -67902.5811 -460.7780 0.0000 0.0000 22032.8438 -27210.7083 311.3572 -49243.5521 -27040.3935 311.0117 318.8986 333.4289 310798.7680 -13.4687 -13.2796 LDB: ============= START OF LOAD BALANCING ============== 8587.6 LDB: ============== END OF LOAD BALANCING =============== 8587.6 LDB: =============== DONE WITH MIGRATION ================ 8587.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8587.97 LDB: Largest compute 2557 load 0.037572 is 12.5% of average load 0.300627 LDB: Average compute 0.011288 is 3.8% of average load 0.300627 LDB: TIME 8587.97 LOAD: AVG 0.300627 MAX 0.328984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8587.98 LOAD: AVG 0.300627 MAX 0.328984 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8587.98 LOAD: AVG 0.300627 MAX 0.318519 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8587.98 LDB: =============== DONE WITH MIGRATION ================ 8587.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 42119000 -183.974 358.166 -83.1049 358.166 48.9944 -312.741 -83.1049 -312.741 187.285 GPRESSURE: 42119000 -115.638 384.077 71.2578 200.843 -19.5858 -333.386 -108.748 -272.289 227.113 PRESSAVG: 42119000 31.4968 -3.1062 29.6743 -3.1062 -59.3345 -36.7844 29.6743 -36.7844 -13.5379 GPRESSAVG: 42119000 31.3815 -4.83462 30.2621 -2.87805 -57.2131 -37.6314 31.8542 -37.0511 -14.3581 TIMING: 42119000 CPU: 8586.58, 0.00908648/step Wall: 8586.58, 0.00908648/step, 19.8918 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42119000 1871.3148 10381.5804 6881.4966 69.9641 -67675.6577 -613.1351 0.0000 0.0000 21919.1365 -27165.3004 309.7504 -49084.4369 -26994.0480 310.1538 17.4349 30.6300 310938.5646 -13.7919 -13.3965 PRESSURE: 42119500 -318.521 -278.408 -110.513 -278.408 206.522 86.5737 -110.513 86.5737 401.637 GPRESSURE: 42119500 -203.183 -172.195 -200.854 -365.111 177.204 -0.693623 -100.737 276.84 392.332 PRESSAVG: 42119500 34.1411 44.5998 -76.1532 44.5998 -29.4159 -51.8195 -76.1532 -51.8195 15.6366 GPRESSAVG: 42119500 33.5096 44.1514 -74.5978 45.2737 -27.5772 -52.1926 -76.9583 -47.8294 15.7266 TIMING: 42119500 CPU: 8591.08, 0.00899857/step Wall: 8591.08, 0.00899856/step, 19.6981 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42119500 1875.7885 10374.4588 6844.0243 86.1094 -67659.3704 -610.0018 0.0000 0.0000 21888.2200 -27200.7712 309.3135 -49088.9913 -27034.5072 311.4473 96.5459 122.1177 310222.6352 6.7873 7.2197 WRITING COORDINATES TO DCD FILE AT STEP 42120000 WRITING COORDINATES TO RESTART FILE AT STEP 42120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42120000 202.047 -329.177 451.133 -329.177 -167.657 99.9589 451.133 99.9589 -563.512 GPRESSURE: 42120000 291.386 -132.972 433.746 -327.124 -229.899 -7.99484 615.959 132.427 -613.538 PRESSAVG: 42120000 -18.8967 2.836 46.3097 2.836 26.8288 -79.6855 46.3097 -79.6855 -3.44635 GPRESSAVG: 42120000 -19.8609 1.25166 45.6734 4.76888 28.1863 -79.713 47.5411 -79.3363 -4.21852 TIMING: 42120000 CPU: 8595.59, 0.00901025/step Wall: 8595.59, 0.00901025/step, 19.7224 hours remaining, 3689.937500 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: 42120000 1868.8877 10397.5237 6856.4617 88.3420 -67760.2685 -613.1680 0.0000 0.0000 21852.2240 -27309.9974 308.8048 -49162.2214 -27135.9867 310.1416 -176.3738 -184.0172 311308.6892 1.4952 1.3689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42120000 PRESSURE: 42120500 -369.788 100.932 150.927 100.932 -300.492 -351.646 150.927 -351.646 -341.398 GPRESSURE: 42120500 -166.872 111.039 56.1287 108.044 -465.541 -302.026 173.033 -346.1 -355.072 PRESSAVG: 42120500 -48.311 -7.72755 61.0505 -7.72755 29.9172 -2.2478 61.0505 -2.2478 18.3079 GPRESSAVG: 42120500 -47.442 -5.46896 59.9498 -6.59829 28.2788 -2.62888 59.4589 -2.07703 16.5744 TIMING: 42120500 CPU: 8600.13, 0.00908435/step Wall: 8600.13, 0.00908435/step, 19.8834 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42120500 1873.3966 10276.3856 6845.9533 104.0769 -67614.1762 -713.5106 0.0000 0.0000 21991.2629 -27236.6116 310.7696 -49227.8745 -27069.6943 310.2846 -337.2262 -329.1614 311857.0360 -0.0286 -0.8629 LDB: ============= START OF LOAD BALANCING ============== 8602.08 LDB: ============== END OF LOAD BALANCING =============== 8602.08 LDB: =============== DONE WITH MIGRATION ================ 8602.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8602.45 LDB: Largest compute 136 load 0.040843 is 13.6% of average load 0.301173 LDB: Average compute 0.011340 is 3.8% of average load 0.301173 LDB: TIME 8602.45 LOAD: AVG 0.301173 MAX 0.331016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8602.46 LOAD: AVG 0.301173 MAX 0.331016 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8602.46 LOAD: AVG 0.301173 MAX 0.319018 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8602.46 LDB: =============== DONE WITH MIGRATION ================ 8602.46 Info: useSync: 1 useProxySync: 0 PRESSURE: 42121000 -427.784 -353.321 444.807 -353.321 6.3673 32.9968 444.807 32.9968 -121.924 GPRESSURE: 42121000 -460.213 -406.494 507.843 -318.09 -106.267 126.937 501.988 -41.8681 75.1288 PRESSAVG: 42121000 -36.1734 -20.4931 69.6555 -20.4931 19.1257 -0.013201 69.6555 -0.013201 5.58402 GPRESSAVG: 42121000 -36.2643 -19.5737 70.1239 -20.537 19.4137 0.110316 68.8402 -1.66069 4.97248 TIMING: 42121000 CPU: 8604.66, 0.00906108/step Wall: 8604.66, 0.00906108/step, 19.8312 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42121000 1895.5247 10404.8149 6848.9494 80.5654 -67656.7409 -744.8355 0.0000 0.0000 21852.9629 -27318.7591 308.8153 -49171.7220 -27152.7238 310.8951 -181.1137 -163.7836 310261.4337 -3.8212 -3.9594 PRESSURE: 42121500 -94.9012 86.9476 327.187 86.9476 361.781 10.9295 327.187 10.9295 -171.611 GPRESSURE: 42121500 -22.7353 48.534 218.328 122.061 328.45 20.656 326.773 90.0273 -195.578 PRESSAVG: 42121500 -26.3987 16.0975 33.604 16.0975 -13.7512 2.70079 33.604 2.70079 6.58756 GPRESSAVG: 42121500 -26.8961 18.0363 34.6168 16.4702 -15.8515 0.0820945 34.523 3.48715 6.56647 TIMING: 42121500 CPU: 8609.17, 0.00902355/step Wall: 8609.17, 0.00902354/step, 19.7478 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42121500 1898.6915 10364.0557 6874.4632 86.5782 -67546.8738 -759.6386 0.0000 0.0000 22005.1393 -27077.5846 310.9657 -49082.7239 -26910.0595 310.8030 31.7562 36.7123 311789.9376 -11.1875 -12.0604 PRESSURE: 42122000 -387.615 -13.7713 -155.633 -13.7713 -38.4642 -145.653 -155.633 -145.653 55.3741 GPRESSURE: 42122000 -212.492 99.9409 -82.7688 41.7551 -154.636 -112.112 -270.701 51.0347 89.8397 PRESSAVG: 42122000 7.70302 9.0542 29.0191 9.0542 -5.56916 46.1727 29.0191 46.1727 17.9974 GPRESSAVG: 42122000 7.58943 8.42835 26.7846 10.7334 -6.63015 47.9126 30.053 46.1378 17.5117 TIMING: 42122000 CPU: 8613.67, 0.00900218/step Wall: 8613.67, 0.00900219/step, 19.6998 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42122000 1857.9278 10499.0577 6852.8494 84.1211 -67768.6033 -617.1112 0.0000 0.0000 22014.8962 -27076.8623 311.1036 -49091.7586 -26907.0160 312.5583 -123.5683 -92.4297 310962.9711 6.7104 6.1570 LDB: ============= START OF LOAD BALANCING ============== 8616.52 LDB: ============== END OF LOAD BALANCING =============== 8616.52 LDB: =============== DONE WITH MIGRATION ================ 8616.52 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8616.88 LDB: Largest compute 104 load 0.039617 is 13.1% of average load 0.301555 LDB: Average compute 0.011354 is 3.8% of average load 0.301555 LDB: TIME 8616.88 LOAD: AVG 0.301555 MAX 0.322913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8616.88 LOAD: AVG 0.301555 MAX 0.322913 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8616.88 LOAD: AVG 0.301555 MAX 0.31922 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8616.89 LDB: =============== DONE WITH MIGRATION ================ 8616.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 42122500 -27.0201 -301.004 167.446 -301.004 -614.875 -416.572 167.446 -416.572 395.458 GPRESSURE: 42122500 -30.2056 -141.472 223.684 -205.741 -478.523 -292.799 -92.6722 -448.075 294.249 PRESSAVG: 42122500 56.4123 56.4489 27.0154 56.4489 9.40127 -28.0175 27.0154 -28.0175 -7.20987 GPRESSAVG: 42122500 54.5792 55.9211 27.9974 55.9316 10.9806 -28.3745 26.919 -30.3216 -7.54448 TIMING: 42122500 CPU: 8618.18, 0.00900256/step Wall: 8618.18, 0.00900256/step, 19.6994 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42122500 1930.5686 10374.5224 6832.1007 82.6815 -67749.2444 -722.7187 0.0000 0.0000 22014.1445 -27237.9454 311.0930 -49252.0899 -27061.8786 311.5726 -82.1460 -71.4934 310445.3443 19.5346 19.3384 PRESSURE: 42123000 -231.466 307.033 280.298 307.033 -843.838 -12.7419 280.298 -12.7419 236.431 GPRESSURE: 42123000 -189.514 316.746 81.6154 55.7504 -699.932 125.834 326.389 39.7308 129.189 PRESSAVG: 42123000 26.0204 30.3038 -1.22505 30.3038 -34.2661 31.9997 -1.22505 31.9997 -8.00952 GPRESSAVG: 42123000 25.8417 30.2324 0.48345 32.1955 -35.2892 32.42 -1.54611 33.079 -6.58366 TIMING: 42123000 CPU: 8622.68, 0.00901172/step Wall: 8622.68, 0.00901172/step, 19.7181 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42123000 1840.2243 10347.8859 6832.9357 83.5061 -67866.8629 -587.9753 0.0000 0.0000 21669.7003 -27680.5858 306.2255 -49350.2861 -27511.6606 309.1846 -279.6242 -253.4189 311912.5654 -5.4184 -5.3437 PRESSURE: 42123500 42.3584 176.893 -532.366 176.893 -200.701 -42.7861 -532.366 -42.7861 -480.778 GPRESSURE: 42123500 73.1271 310.138 -461.724 82.3993 -63.5781 -147.174 -413.267 -25.464 -602.408 PRESSAVG: 42123500 23.0312 -8.63086 15.5102 -8.63086 -57.5685 29.2104 15.5102 29.2104 9.01001 GPRESSAVG: 42123500 23.5086 -9.15339 14.6768 -9.53579 -58.856 28.4612 14.9709 27.4652 9.66267 TIMING: 42123500 CPU: 8627.2, 0.00904044/step Wall: 8627.2, 0.00904044/step, 19.7797 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42123500 1871.6574 10320.8270 6807.2018 85.6612 -67835.0653 -530.6516 0.0000 0.0000 21709.3133 -27571.0561 306.7853 -49280.3695 -27401.7931 308.4015 -213.0400 -197.6198 311151.2133 -8.5091 -8.5616 LDB: ============= START OF LOAD BALANCING ============== 8630.98 LDB: ============== END OF LOAD BALANCING =============== 8630.98 LDB: =============== DONE WITH MIGRATION ================ 8630.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8631.34 LDB: Largest compute 104 load 0.042106 is 14.0% of average load 0.301147 LDB: Average compute 0.011334 is 3.8% of average load 0.301147 LDB: TIME 8631.34 LOAD: AVG 0.301147 MAX 0.327263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8631.35 LOAD: AVG 0.301147 MAX 0.327263 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8631.35 LOAD: AVG 0.301147 MAX 0.318583 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8631.35 LDB: =============== DONE WITH MIGRATION ================ 8631.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 42124000 355.754 151.366 -253.935 151.366 316.655 110.651 -253.935 110.651 84.7045 GPRESSURE: 42124000 349.029 225.54 -202.089 -156.738 363.981 -91.3999 -320.752 164.256 98.3385 PRESSAVG: 42124000 38.8056 35.8427 -26.6472 35.8427 -61.4192 -19.0617 -26.6472 -19.0617 12.9991 GPRESSAVG: 42124000 39.1466 37.2454 -25.1214 33.8115 -62.1712 -19.5148 -26.123 -18.454 14.7608 TIMING: 42124000 CPU: 8631.74, 0.00906883/step Wall: 8631.74, 0.00906884/step, 19.8406 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42124000 1842.2625 10398.0016 6841.0029 83.9076 -68094.4465 -360.1327 0.0000 0.0000 21851.6036 -27437.8010 308.7960 -49289.4046 -27260.5067 308.4353 252.3711 270.4494 311037.3491 -3.2048 -2.7546 PRESSURE: 42124500 -405.683 -307.205 167.424 -307.205 -534.564 235.676 167.424 235.676 277.502 GPRESSURE: 42124500 -389.303 -307.619 61.8924 -224.373 -488.72 254.408 242.93 22.2107 376.964 PRESSAVG: 42124500 56.4166 -3.05765 -20.7723 -3.05765 -78.4468 -63.6142 -20.7723 -63.6142 -3.85927 GPRESSAVG: 42124500 56.7246 -3.24399 -20.0728 -1.64359 -78.102 -63.7286 -18.3114 -65.6729 -3.66545 TIMING: 42124500 CPU: 8636.22, 0.00897808/step Wall: 8636.22, 0.00897808/step, 19.6408 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42124500 1860.9141 10418.2489 6809.8719 66.8041 -67702.3365 -665.5385 0.0000 0.0000 22026.2436 -27185.7924 311.2640 -49212.0360 -27014.5453 309.4484 -220.9147 -167.0199 310982.1417 -8.6298 -8.3476 WRITING COORDINATES TO DCD FILE AT STEP 42125000 WRITING COORDINATES TO RESTART FILE AT STEP 42125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42125000 112.624 106.476 27.6529 106.476 401.965 -76.984 27.6529 -76.984 358.299 GPRESSURE: 42125000 219.865 190.811 87.0459 -136.963 323.759 -58.2371 -59.6273 -216.238 425.834 PRESSAVG: 42125000 46.5142 -2.36571 -16.0909 -2.36571 -99.9574 -25.5375 -16.0909 -25.5375 5.83876 GPRESSAVG: 42125000 46.1099 -3.44138 -17.4455 -1.55309 -101.766 -24.4326 -16.7185 -25.0711 5.70829 TIMING: 42125000 CPU: 8640.72, 0.00899127/step Wall: 8640.72, 0.00899127/step, 19.6684 hours remaining, 3689.937500 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: 42125000 1875.4854 10373.4897 6836.1769 74.9801 -68280.0398 -383.4205 0.0000 0.0000 22034.9165 -27468.4116 311.3865 -49503.3281 -27299.0692 310.2810 290.9627 323.1528 310352.2076 -15.8682 -16.6493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42125000 LDB: ============= START OF LOAD BALANCING ============== 8645.36 LDB: ============== END OF LOAD BALANCING =============== 8645.36 LDB: =============== DONE WITH MIGRATION ================ 8645.36 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8645.72 LDB: Largest compute 120 load 0.040217 is 13.4% of average load 0.301145 LDB: Average compute 0.011361 is 3.8% of average load 0.301145 LDB: TIME 8645.73 LOAD: AVG 0.301145 MAX 0.323194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8645.73 LOAD: AVG 0.301145 MAX 0.323194 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8645.73 LOAD: AVG 0.301145 MAX 0.319086 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8645.73 LDB: =============== DONE WITH MIGRATION ================ 8645.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 42125500 -195.814 -548.926 521.52 -548.926 -704.913 179.404 521.52 179.404 -179.242 GPRESSURE: 42125500 -318.124 -559.043 355.146 -369.063 -503.971 233.437 490.909 -60.8901 -174.888 PRESSAVG: 42125500 50.2382 -23.7822 39.164 -23.7822 32.1577 -5.76863 39.164 -5.76863 -21.2324 GPRESSAVG: 42125500 49.022 -23.3336 37.4538 -23.0227 33.7785 -5.66538 36.4464 -6.37156 -21.9664 TIMING: 42125500 CPU: 8645.25, 0.00905107/step Wall: 8645.25, 0.00905107/step, 19.798 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42125500 1878.2113 10274.0303 6835.5898 81.0198 -68028.3374 -717.6804 0.0000 0.0000 22030.5572 -27646.6094 311.3249 -49677.1666 -27457.5423 310.0527 -359.9898 -332.3279 310350.7008 20.3878 20.2780 PRESSURE: 42126000 -101.225 268.537 155.975 268.537 -327.114 -106.788 155.975 -106.788 114.907 GPRESSURE: 42126000 -58.916 432.192 -43.9091 164.106 -275.472 -40.8178 128.338 -50.9865 57.3566 PRESSAVG: 42126000 51.4047 34.353 18.911 34.353 -52.6696 -29.4224 18.911 -29.4224 -31.7322 GPRESSAVG: 42126000 52.885 35.5951 20.6792 33.2232 -54.9864 -28.9663 17.5732 -30.8479 -31.0108 TIMING: 42126000 CPU: 8649.77, 0.00904264/step Wall: 8649.77, 0.00904264/step, 19.7783 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42126000 1859.5996 10342.9393 6837.0721 72.7013 -68043.3274 -508.3151 0.0000 0.0000 21712.5047 -27726.8255 306.8304 -49439.3302 -27559.8306 308.7494 -104.4770 -92.3437 309048.0077 -10.9990 -11.0374 PRESSURE: 42126500 400.252 131.98 102.716 131.98 260.391 -356.578 102.716 -356.578 -378.341 GPRESSURE: 42126500 372.708 280.92 79.0985 252.125 343.095 -363.966 163.834 -175.02 -356.66 PRESSAVG: 42126500 67.9275 -4.53329 -19.1261 -4.53329 -0.828279 18.2508 -19.1261 18.2508 -13.3586 GPRESSAVG: 42126500 69.0562 -6.31367 -20.4879 -2.35229 -0.882811 17.187 -16.2274 19.426 -13.1279 TIMING: 42126500 CPU: 8654.3, 0.00906816/step Wall: 8654.3, 0.00906816/step, 19.8328 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42126500 1872.1387 10509.2020 6849.3655 72.7032 -67978.5277 -600.6011 0.0000 0.0000 21799.7778 -27475.9416 308.0637 -49275.7194 -27292.8358 309.8059 94.1006 119.7144 309894.5986 17.9136 18.3485 LDB: ============= START OF LOAD BALANCING ============== 8659.85 LDB: ============== END OF LOAD BALANCING =============== 8659.85 LDB: =============== DONE WITH MIGRATION ================ 8659.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8660.21 LDB: Largest compute 143 load 0.037639 is 12.4% of average load 0.302814 LDB: Average compute 0.011373 is 3.8% of average load 0.302814 LDB: TIME 8660.22 LOAD: AVG 0.302814 MAX 0.328647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8660.22 LOAD: AVG 0.302814 MAX 0.328647 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8660.22 LOAD: AVG 0.302814 MAX 0.320457 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8660.22 LDB: =============== DONE WITH MIGRATION ================ 8660.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 42127000 -150.352 12.9802 -166.181 12.9802 -207.084 414.519 -166.181 414.519 20.7928 GPRESSURE: 42127000 -283.534 154.361 -192.757 -117.346 -40.1899 418.45 97.9304 236.42 -9.32408 PRESSAVG: 42127000 31.7675 -52.0935 33.2461 -52.0935 3.8335 -66.6611 33.2461 -66.6611 2.46725 GPRESSAVG: 42127000 31.6814 -53.112 32.8134 -53.8576 3.55982 -65.7701 33.9516 -67.1812 3.43565 TIMING: 42127000 CPU: 8658.82, 0.00903626/step Wall: 8658.82, 0.00903626/step, 19.7618 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42127000 1876.2426 10385.6878 6869.4789 91.0547 -68179.7954 -572.8390 0.0000 0.0000 21943.7017 -27586.4686 310.0975 -49530.1704 -27410.8159 309.6062 -112.2144 -111.0161 311003.8012 12.6894 12.8923 PRESSURE: 42127500 -132.959 4.05465 107.691 4.05465 -80.7816 9.14554 107.691 9.14554 404.184 GPRESSURE: 42127500 -65.0555 -36.1933 148.034 36.5925 11.8038 -25.4645 227.12 34.6079 396.028 PRESSAVG: 42127500 89.3371 22.7188 -52.0769 22.7188 -40.7018 69.0495 -52.0769 69.0495 -13.3143 GPRESSAVG: 42127500 89.7893 22.7049 -51.2166 23.3145 -40.8046 69.8709 -52.4168 68.0107 -13.3243 TIMING: 42127500 CPU: 8663.34, 0.00904012/step Wall: 8663.34, 0.00904012/step, 19.769 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42127500 1868.2747 10419.2890 6825.4541 87.7353 -68163.8699 -578.6563 0.0000 0.0000 21996.4143 -27545.3589 310.8424 -49541.7732 -27373.3279 309.1222 63.4809 114.2588 310067.8537 11.7737 11.8868 PRESSURE: 42128000 -147.047 233.716 -325.672 233.716 718.277 -120.905 -325.672 -120.905 366.939 GPRESSURE: 42128000 -48.8997 274.689 -161.332 174.249 671.094 74.7226 -408.656 -217.601 334.079 PRESSAVG: 42128000 87.3569 22.5029 -6.49011 22.5029 -70.0303 -2.62983 -6.49011 -2.62983 -1.76569 GPRESSAVG: 42128000 87.774 17.7305 -6.55177 21.3113 -67.9892 -4.44894 -5.798 -2.88247 -1.13373 TIMING: 42128000 CPU: 8667.9, 0.00912983/step Wall: 8667.9, 0.00912983/step, 19.9639 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42128000 1851.5894 10157.1418 6779.0842 95.9326 -67945.1119 -350.8945 0.0000 0.0000 21812.0238 -27600.2346 308.2367 -49412.2583 -27429.0846 309.7244 312.7231 318.7576 311390.4357 5.1870 6.2170 PRESSURE: 42128500 -340.84 -147.98 -196.24 -147.98 -227.072 -193.361 -196.24 -193.361 321.819 GPRESSURE: 42128500 -244.167 -395.991 -167.051 -10.1483 -261.64 -219.174 -29.7782 -215.035 271.22 PRESSAVG: 42128500 39.7404 -20.4095 -34.2193 -20.4095 -29.2844 -19.6835 -34.2193 -19.6835 3.78515 GPRESSAVG: 42128500 41.7185 -19.6519 -36.0428 -21.8198 -31.3898 -18.4773 -34.6005 -18.0453 6.12058 TIMING: 42128500 CPU: 8672.47, 0.00912665/step Wall: 8672.47, 0.00912665/step, 19.9557 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42128500 1894.3253 10465.5757 6768.4936 81.1980 -67887.1800 -551.7628 0.0000 0.0000 21657.4492 -27571.9011 306.0523 -49229.3502 -27409.6191 308.6982 -82.0310 -78.1956 310122.2079 4.7471 5.4831 LDB: ============= START OF LOAD BALANCING ============== 8674.41 LDB: ============== END OF LOAD BALANCING =============== 8674.41 LDB: =============== DONE WITH MIGRATION ================ 8674.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8674.78 LDB: Largest compute 2513 load 0.037291 is 12.3% of average load 0.302388 LDB: Average compute 0.011374 is 3.8% of average load 0.302388 LDB: TIME 8674.78 LOAD: AVG 0.302388 MAX 0.333945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8674.79 LOAD: AVG 0.302388 MAX 0.333945 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8674.79 LOAD: AVG 0.302388 MAX 0.320469 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8674.79 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8674.8 PRESSURE: 42129000 -64.692 -106.746 -151.42 -106.746 -545.356 145.763 -151.42 145.763 282.754 GPRESSURE: 42129000 -125.097 201.982 -190.809 -207.529 -481.662 -43.9695 -18.4618 237.483 306.703 PRESSAVG: 42129000 61.0982 1.50731 -1.4313 1.50731 -54.9122 42.4051 -1.4313 42.4051 35.7342 GPRESSAVG: 42129000 62.0979 2.01277 -1.20526 2.68332 -55.7096 40.5179 -2.00934 44.8932 35.1906 TIMING: 42129000 CPU: 8676.99, 0.00904938/step Wall: 8676.99, 0.00904938/step, 19.7855 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42129000 1834.8245 10236.4165 6802.6140 69.0185 -67551.7254 -716.1110 0.0000 0.0000 21929.4059 -27395.5571 309.8955 -49324.9629 -27216.2185 309.4839 -109.0980 -100.0186 311150.3314 13.9734 13.8597 PRESSURE: 42129500 24.5978 254.215 -173.509 254.215 103.805 40.46 -173.509 40.46 314.632 GPRESSURE: 42129500 73.0623 75.1325 -132.851 8.34656 115.182 148.365 -227.549 -125.013 324.626 PRESSAVG: 42129500 27.8642 -30.6055 23.2659 -30.6055 -123.043 -57.627 23.2659 -57.627 -23.2186 GPRESSAVG: 42129500 26.1133 -32.7759 22.7297 -30.2714 -124.021 -57.2676 23.3559 -56.5905 -23.9407 TIMING: 42129500 CPU: 8681.47, 0.00895576/step Wall: 8681.47, 0.00895576/step, 19.5795 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42129500 1873.7112 10502.2268 6813.8895 93.6623 -68004.4483 -468.7868 0.0000 0.0000 21970.8319 -27218.9135 310.4809 -49189.7454 -27046.3338 311.4696 147.6780 170.9566 310916.9898 -39.4659 -40.6162 WRITING COORDINATES TO DCD FILE AT STEP 42130000 WRITING COORDINATES TO RESTART FILE AT STEP 42130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42130000 180.21 -267.602 101.41 -267.602 -65.5571 -208.911 101.41 -208.911 -657.41 GPRESSURE: 42130000 145.367 -205.863 72.8603 -247.21 -165.897 -199.859 -50.8983 -24.8561 -455.764 PRESSAVG: 42130000 67.0887 -60.5081 23.3997 -60.5081 -80.0544 -0.643009 23.3997 -0.643008 -2.96967 GPRESSAVG: 42130000 66.9026 -60.9839 22.5276 -59.6251 -78.9058 0.0269242 23.7483 2.25399 -1.80143 TIMING: 42130000 CPU: 8685.96, 0.0089699/step Wall: 8685.96, 0.0089699/step, 19.6092 hours remaining, 3689.937500 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: 42130000 1838.9799 10244.4278 6815.1927 85.1970 -67966.9907 -524.4015 0.0000 0.0000 22053.0198 -27454.5749 311.6424 -49507.5947 -27287.0893 310.1748 -180.9190 -158.7646 310786.8154 -5.3118 -4.6015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42130000 LDB: ============= START OF LOAD BALANCING ============== 8688.8 LDB: ============== END OF LOAD BALANCING =============== 8688.8 LDB: =============== DONE WITH MIGRATION ================ 8688.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8689.17 LDB: Largest compute 2521 load 0.037085 is 12.3% of average load 0.301548 LDB: Average compute 0.011351 is 3.8% of average load 0.301548 LDB: TIME 8689.17 LOAD: AVG 0.301548 MAX 0.333258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8689.17 LOAD: AVG 0.301548 MAX 0.333258 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8689.17 LOAD: AVG 0.301548 MAX 0.319381 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8689.18 LDB: =============== DONE WITH MIGRATION ================ 8689.18 Info: useSync: 1 useProxySync: 0 PRESSURE: 42130500 110.712 -166.77 323.41 -166.77 224.77 -99.5761 323.41 -99.5761 131.001 GPRESSURE: 42130500 146.27 -252.823 254.014 -105.584 103.478 -84.1399 324.761 -228.588 237.384 PRESSAVG: 42130500 -28.0277 -41.8653 79.9294 -41.8653 6.87039 -52.3083 79.9294 -52.3083 18.0843 GPRESSAVG: 42130500 -27.1875 -42.7346 78.382 -42.8919 7.23575 -51.5855 80.0001 -54.1921 18.8355 TIMING: 42130500 CPU: 8690.45, 0.00899174/step Wall: 8690.45, 0.00899174/step, 19.6557 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42130500 1849.3689 10368.6778 6804.1391 84.6881 -67847.0713 -549.0904 0.0000 0.0000 21885.0223 -27404.2654 309.2683 -49289.2878 -27227.4766 309.3358 155.4940 162.3773 312377.1608 -1.0243 -0.3721 PRESSURE: 42131000 373.852 109.171 105.996 109.171 328.731 -229.222 105.996 -229.222 67.5567 GPRESSURE: 42131000 340.796 49.567 91.2473 79.1081 419.023 -334.119 237.318 -101.139 71.6699 PRESSAVG: 42131000 -2.7597 -0.0261429 47.3412 -0.0261429 20.205 -2.80434 47.3412 -2.80434 14.4039 GPRESSAVG: 42131000 -3.38304 1.21204 48.9527 0.467288 22.161 -4.26828 44.6012 -2.79927 15.3298 TIMING: 42131000 CPU: 8694.94, 0.00898645/step Wall: 8694.94, 0.00898645/step, 19.6429 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42131000 1890.5370 10277.6983 6792.4088 83.7182 -67475.5169 -801.7785 0.0000 0.0000 21724.1424 -27508.7907 306.9948 -49232.9331 -27331.8547 309.2867 256.7131 277.1632 310157.7570 10.6164 11.3693 PRESSURE: 42131500 11.5976 -38.1627 335.43 -38.1627 -91.376 -141.965 335.43 -141.965 -649.243 GPRESSURE: 42131500 -178.034 -80.3036 166.897 196.402 -147.35 -238.279 301.894 -170.712 -351.048 PRESSAVG: 42131500 50.8193 -30.807 45.9629 -30.807 -45.1698 -7.39465 45.9629 -7.39465 -2.2211 GPRESSAVG: 42131500 49.6137 -29.5497 44.9114 -30.2067 -43.9502 -6.24885 45.5264 -6.64157 -2.30538 TIMING: 42131500 CPU: 8699.43, 0.00897363/step Wall: 8699.43, 0.00897362/step, 19.6136 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42131500 1890.1012 10346.0148 6754.6761 87.5098 -67711.6587 -653.4766 0.0000 0.0000 21969.2141 -27317.6192 310.4581 -49286.8334 -27139.8558 309.5891 -243.0073 -225.4773 311134.0007 1.1428 1.1194 LDB: ============= START OF LOAD BALANCING ============== 8703.17 LDB: ============== END OF LOAD BALANCING =============== 8703.17 LDB: =============== DONE WITH MIGRATION ================ 8703.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8703.53 LDB: Largest compute 100 load 0.037457 is 12.4% of average load 0.301840 LDB: Average compute 0.011353 is 3.8% of average load 0.301840 LDB: TIME 8703.54 LOAD: AVG 0.30184 MAX 0.33014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8703.54 LOAD: AVG 0.30184 MAX 0.33014 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8703.54 LOAD: AVG 0.30184 MAX 0.319774 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8703.54 LDB: =============== DONE WITH MIGRATION ================ 8703.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 42132000 -186.738 -218.27 137.981 -218.27 -702.478 57.2674 137.981 57.2674 -351.732 GPRESSURE: 42132000 -147.255 -177.594 116.642 -218.985 -592.853 119.708 -156.353 -69.3748 -401.811 PRESSAVG: 42132000 62.3187 -8.2996 -0.409119 -8.2996 -33.3587 -14.3442 -0.409118 -14.3442 -17.0705 GPRESSAVG: 42132000 60.528 -10.0737 -1.72563 -9.61694 -33.1504 -14.2252 -2.37035 -14.192 -16.6593 TIMING: 42132000 CPU: 8703.96, 0.00904765/step Wall: 8703.96, 0.00904766/step, 19.7742 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42132000 1883.7016 10313.0454 6858.9214 91.9294 -67796.0563 -719.2287 0.0000 0.0000 21949.0394 -27418.6478 310.1730 -49367.6872 -27247.4125 310.4103 -413.6493 -380.6397 310180.0843 3.9632 3.5728 PRESSURE: 42132500 -773.665 164.192 392.54 164.192 -640.184 217.182 392.54 217.182 -690.667 GPRESSURE: 42132500 -810.559 117.901 412.778 -19.9725 -726.569 202.818 417.028 26.648 -447.324 PRESSAVG: 42132500 55.1868 -15.8252 -22.4065 -15.8252 -46.4217 8.08444 -22.4065 8.08444 50.5073 GPRESSAVG: 42132500 54.2013 -15.9167 -22.7641 -16.6995 -48.5673 7.33005 -22.2713 6.88606 49.5719 TIMING: 42132500 CPU: 8708.48, 0.00904181/step Wall: 8708.48, 0.00904181/step, 19.7601 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42132500 1873.4705 10218.9534 6769.9502 90.2939 -67665.3462 -944.8173 0.0000 0.0000 21963.9112 -27693.5844 310.3831 -49657.4956 -27517.1849 308.5735 -701.5055 -661.4844 309567.6181 19.7574 18.4020 PRESSURE: 42133000 479.27 158.516 94.1547 158.516 617.956 298.662 94.1547 298.662 171.137 GPRESSURE: 42133000 506.737 142.798 -86.6504 132.234 638.992 371.189 152.749 351.287 216.391 PRESSAVG: 42133000 56.3296 -62.5561 3.87507 -62.5561 -50.2498 5.66714 3.87507 5.66714 2.13986 GPRESSAVG: 42133000 56.1677 -61.698 3.26861 -61.5921 -50.9974 3.95986 4.54028 7.04681 2.30307 TIMING: 42133000 CPU: 8712.98, 0.00901424/step Wall: 8712.98, 0.00901424/step, 19.6986 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42133000 1844.2760 10380.4155 6834.3656 76.3119 -67811.3274 -685.4147 0.0000 0.0000 21686.5126 -27674.8605 306.4631 -49361.3731 -27506.8600 308.8868 422.7879 454.0402 309744.9320 2.7399 2.4911 LDB: ============= START OF LOAD BALANCING ============== 8717.64 LDB: ============== END OF LOAD BALANCING =============== 8717.64 LDB: =============== DONE WITH MIGRATION ================ 8717.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8718.01 LDB: Largest compute 2513 load 0.036942 is 12.2% of average load 0.302197 LDB: Average compute 0.011359 is 3.8% of average load 0.302197 LDB: TIME 8718.01 LOAD: AVG 0.302197 MAX 0.334009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8718.01 LOAD: AVG 0.302197 MAX 0.334009 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8718.02 LOAD: AVG 0.302197 MAX 0.320061 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8718.02 LDB: =============== DONE WITH MIGRATION ================ 8718.02 Info: useSync: 1 useProxySync: 0 PRESSURE: 42133500 -356.864 44.2908 501.938 44.2908 -139.739 -178.508 501.938 -178.508 -867.569 GPRESSURE: 42133500 -356.346 222.898 517.398 234.866 -202.812 -120.186 278.55 57.1383 -774.872 PRESSAVG: 42133500 1.06416 -58.0572 30.0157 -58.0572 -46.241 10.9213 30.0157 10.9213 9.04549 GPRESSAVG: 42133500 1.24414 -58.5604 31.0597 -59.1987 -44.3714 8.86988 29.7106 12.3506 10.5198 TIMING: 42133500 CPU: 8717.5, 0.00902981/step Wall: 8717.5, 0.00902981/step, 19.7314 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42133500 1880.2030 10337.2853 6811.6736 83.4318 -67967.5162 -689.4492 0.0000 0.0000 21953.8539 -27590.5179 310.2410 -49544.3717 -27419.3174 308.2672 -454.7241 -444.6768 310656.9132 -12.0438 -10.8692 PRESSURE: 42134000 194.09 -254.317 289.826 -254.317 378.685 390.667 289.826 390.667 -180.34 GPRESSURE: 42134000 289.522 -142.166 63.676 -295.864 178.873 325.736 227.584 431.949 -17.3842 PRESSAVG: 42134000 11.6708 -34.5574 -40.3028 -34.5574 -63.6633 40.5142 -40.3028 40.5142 -29.1942 GPRESSAVG: 42134000 11.5795 -37.3134 -40.3695 -32.9189 -61.4422 41.2493 -40.7744 40.0334 -31.4225 TIMING: 42134000 CPU: 8722.02, 0.00904941/step Wall: 8722.02, 0.00904941/step, 19.773 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42134000 1872.1269 10262.1456 6835.6965 82.2053 -67898.1131 -751.5055 0.0000 0.0000 22002.3933 -27595.0509 310.9269 -49597.4442 -27421.6599 309.9268 130.8118 150.3371 309064.8629 -27.0622 -27.0951 PRESSURE: 42134500 -81.8065 -81.3577 -161.042 -81.3577 -16.5699 260.97 -161.042 260.97 375.223 GPRESSURE: 42134500 -3.4224 -39.8053 34.2262 -128.687 -27.6106 330.977 -165.757 269.443 362.555 PRESSAVG: 42134500 94.6178 25.8954 -41.7688 25.8954 -50.2002 -2.44647 -41.7688 -2.44647 -13.0854 GPRESSAVG: 42134500 92.1224 28.8014 -40.2011 24.8805 -49.3377 -2.20031 -41.3965 -0.210106 -12.2298 TIMING: 42134500 CPU: 8726.53, 0.00902411/step Wall: 8726.53, 0.0090241/step, 19.7164 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42134500 1887.0719 10467.9830 6805.7273 91.0288 -67727.9166 -812.4881 0.0000 0.0000 22026.3105 -27262.2831 311.2649 -49288.5936 -27088.9264 310.7681 92.2824 110.5074 309243.9786 10.4441 10.1850 LDB: ============= START OF LOAD BALANCING ============== 8732.1 LDB: ============== END OF LOAD BALANCING =============== 8732.1 LDB: =============== DONE WITH MIGRATION ================ 8732.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8732.46 LDB: Largest compute 2783 load 0.037981 is 12.6% of average load 0.301331 LDB: Average compute 0.011405 is 3.8% of average load 0.301331 LDB: TIME 8732.47 LOAD: AVG 0.301331 MAX 0.325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8732.47 LOAD: AVG 0.301331 MAX 0.325 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8732.47 LOAD: AVG 0.301331 MAX 0.319018 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8732.47 LDB: =============== DONE WITH MIGRATION ================ 8732.48 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42135000 WRITING COORDINATES TO RESTART FILE AT STEP 42135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42135000 -449.577 117.608 277.682 117.608 -920.841 50.3416 277.682 50.3416 -366.625 GPRESSURE: 42135000 -387.74 104.936 209.641 -81.2816 -946.431 -170.35 128.956 -29.8574 -377.89 PRESSAVG: 42135000 96.4733 14.6533 4.62428 14.6533 -30.0427 26.0026 4.62428 26.0026 -1.17102 GPRESSAVG: 42135000 97.1817 14.6881 3.30385 13.5585 -28.4152 26.0929 4.46125 26.9878 -0.918901 TIMING: 42135000 CPU: 8731.25, 0.00942386/step Wall: 8731.25, 0.00942387/step, 20.5885 hours remaining, 3689.937500 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: 42135000 1912.9687 10493.7482 6822.5177 77.5714 -67655.6026 -724.7037 0.0000 0.0000 21995.3297 -27078.1707 310.8271 -49073.5004 -26906.8429 311.8934 -579.0143 -570.6867 309558.0490 21.7532 22.6159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42135000 PRESSURE: 42135500 458.703 14.9306 -144.446 14.9306 -289.022 -230.883 -144.446 -230.883 -167.294 GPRESSURE: 42135500 428.2 -28.0017 -126.069 55.135 -178.36 -382.232 -138.677 -304.318 -186.876 PRESSAVG: 42135500 17.9079 -21.323 -53.4567 -21.323 -50.9456 -5.75923 -53.4567 -5.75923 16.6748 GPRESSAVG: 42135500 15.4956 -21.3745 -54.352 -19.4766 -48.7641 -7.46455 -52.625 -3.38263 17.6258 TIMING: 42135500 CPU: 8735.76, 0.00903343/step Wall: 8735.76, 0.00903343/step, 19.7343 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42135500 1874.4086 10453.7637 6804.7498 91.9408 -67782.7447 -674.5981 0.0000 0.0000 21913.8152 -27318.6646 309.6752 -49232.4799 -27139.9417 310.8376 0.7956 20.9879 310451.4824 -5.4543 -5.2142 PRESSURE: 42136000 -3.41726 -42.0767 -307.805 -42.0767 -162.324 -61.0246 -307.805 -61.0246 -347.662 GPRESSURE: 42136000 37.1019 -95.1197 -53.6746 -172.476 -144.685 20.6989 -280.346 -222.661 -281.354 PRESSAVG: 42136000 -19.6814 -51.103 20.1566 -51.103 6.02353 -65.1609 20.1566 -65.1609 35.3854 GPRESSAVG: 42136000 -18.3733 -52.9743 18.9181 -52.8055 4.39068 -64.0497 20.6964 -65.4206 34.0196 TIMING: 42136000 CPU: 8740.29, 0.0090503/step Wall: 8740.29, 0.0090503/step, 19.7699 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42136000 1907.7317 10252.8811 6796.1378 97.3248 -67692.1116 -606.3850 0.0000 0.0000 21909.5473 -27334.8740 309.6149 -49244.4213 -27169.0891 310.9112 -171.1345 -129.6460 310259.8679 7.2425 6.6790 PRESSURE: 42136500 -579.69 -246.568 -242.099 -246.568 -704.573 -117.43 -242.099 -117.43 -102.083 GPRESSURE: 42136500 -695.722 -369.534 -157.23 -54.7018 -513.09 -77.6721 -362.516 -180.584 -126.858 PRESSAVG: 42136500 39.9742 -13.2406 61.8095 -13.2406 -56.1236 4.73259 61.8095 4.73259 14.174 GPRESSAVG: 42136500 39.5308 -16.8094 60.8569 -14.8696 -56.739 3.50299 62.0356 2.8927 15.2045 TIMING: 42136500 CPU: 8744.83, 0.00909231/step Wall: 8744.83, 0.00909231/step, 19.8604 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42136500 1914.3385 10420.6762 6807.2578 82.5548 -67989.9584 -633.0299 0.0000 0.0000 21772.4008 -27625.7602 307.6768 -49398.1610 -27462.0181 309.5591 -462.1152 -445.2234 310185.5117 -0.6585 -0.6679 LDB: ============= START OF LOAD BALANCING ============== 8746.79 LDB: ============== END OF LOAD BALANCING =============== 8746.79 LDB: =============== DONE WITH MIGRATION ================ 8746.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8747.15 LDB: Largest compute 90 load 0.037817 is 12.5% of average load 0.302372 LDB: Average compute 0.011395 is 3.8% of average load 0.302372 LDB: TIME 8747.15 LOAD: AVG 0.302372 MAX 0.327314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8747.16 LOAD: AVG 0.302372 MAX 0.327314 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8747.16 LOAD: AVG 0.302372 MAX 0.32027 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8747.16 LDB: =============== DONE WITH MIGRATION ================ 8747.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 42137000 -60.2674 104.179 94.0362 104.179 -95.398 407.019 94.0362 407.019 -24.0072 GPRESSURE: 42137000 -52.691 -55.1169 110.513 193.932 -63.294 341.976 191.038 379.112 77.7804 PRESSAVG: 42137000 98.2154 0.472458 22.8666 0.472458 -14.6491 25.1962 22.8666 25.1962 -11.5701 GPRESSAVG: 42137000 99.572 0.190817 23.6187 0.0185621 -13.1465 25.9145 21.6584 26.0196 -12.052 TIMING: 42137000 CPU: 8749.4, 0.00912776/step Wall: 8749.4, 0.00912776/step, 19.9365 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42137000 1828.7684 10366.3698 6856.6184 84.5231 -67886.1047 -760.2100 0.0000 0.0000 21859.0759 -27650.9591 308.9016 -49510.0350 -27482.2029 309.1926 -59.8909 -12.7349 308383.0107 23.9987 24.7912 PRESSURE: 42137500 -42.7622 326.257 124.269 326.257 404.425 80.8442 124.269 80.8442 -353.957 GPRESSURE: 42137500 20.1334 476.267 181.921 338.673 257.039 -184.307 57.644 -13.0344 -222.468 PRESSAVG: 42137500 90.6484 65.6319 67.1691 65.6319 -72.8422 66.0551 67.1691 66.0551 -10.6187 GPRESSAVG: 42137500 90.2487 65.8486 66.9419 65.3697 -72.5591 65.7238 66.094 64.8894 -10.854 TIMING: 42137500 CPU: 8753.96, 0.00912196/step Wall: 8753.96, 0.00912196/step, 19.9226 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42137500 1822.0833 10406.9162 6815.3777 81.2841 -68051.7468 -633.0394 0.0000 0.0000 21902.6460 -27656.4790 309.5174 -49559.1250 -27474.7820 309.0826 2.5685 18.2350 309646.7211 2.3958 2.2785 PRESSURE: 42138000 206.215 -99.3116 -29.5693 -99.3116 22.7395 478.547 -29.5693 478.547 -378.266 GPRESSURE: 42138000 135.076 -350.166 -79.67 -245.32 41.3534 378.41 30.4779 530.245 -229.483 PRESSAVG: 42138000 -4.62894 4.43613 -4.11469 4.43613 20.5842 -1.48546 -4.11469 -1.48546 -12.8034 GPRESSAVG: 42138000 -3.27997 5.0231 -6.97685 3.44551 19.5238 -0.901652 -2.61373 -0.0724055 -12.733 TIMING: 42138000 CPU: 8758.52, 0.00911933/step Wall: 8758.52, 0.00911933/step, 19.9156 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42138000 1808.8128 10386.7889 6842.2841 89.1827 -67970.1698 -707.1331 0.0000 0.0000 21797.4216 -27752.8128 308.0304 -49550.2344 -27574.7874 308.8532 -49.7705 -17.6845 308390.8775 1.0506 1.1703 LDB: ============= START OF LOAD BALANCING ============== 8761.38 LDB: ============== END OF LOAD BALANCING =============== 8761.38 LDB: =============== DONE WITH MIGRATION ================ 8761.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8761.75 LDB: Largest compute 98 load 0.037575 is 12.4% of average load 0.302306 LDB: Average compute 0.011382 is 3.8% of average load 0.302306 LDB: TIME 8761.75 LOAD: AVG 0.302306 MAX 0.329321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8761.75 LOAD: AVG 0.302306 MAX 0.329321 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8761.76 LOAD: AVG 0.302306 MAX 0.320403 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8761.76 LDB: =============== DONE WITH MIGRATION ================ 8761.76 Info: useSync: 1 useProxySync: 0 PRESSURE: 42138500 -5.69895 213.232 396.746 213.232 -208.713 -130.831 396.746 -130.831 29.1786 GPRESSURE: 42138500 -66.1376 329.639 355.454 137.593 -120.906 -126.065 404.442 -261.877 95.5115 PRESSAVG: 42138500 28.612 -3.27228 52.3059 -3.27228 -87.6383 24.284 52.3059 24.284 6.68428 GPRESSAVG: 42138500 29.2291 -4.32202 54.4603 -2.46062 -85.7884 26.8365 50.582 22.315 5.97116 TIMING: 42138500 CPU: 8763.07, 0.00909459/step Wall: 8763.07, 0.00909459/step, 19.8603 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42138500 1844.4903 10385.0278 6807.3170 85.5030 -67627.6145 -740.2208 0.0000 0.0000 21576.3579 -27669.1394 304.9064 -49245.4973 -27497.5293 307.9915 -61.7444 -30.5109 310972.1939 -17.4473 -16.8627 PRESSURE: 42139000 -659.757 -30.2355 -131.978 -30.2355 -141.149 200.792 -131.978 200.792 -342.117 GPRESSURE: 42139000 -634.719 -34.1233 -207.292 -8.81158 -67.1992 105.877 -185.371 95.638 -382.462 PRESSAVG: 42139000 25.5998 35.1694 48.5057 35.1694 -40.1557 33.2761 48.5057 33.2761 -14.9042 GPRESSAVG: 42139000 27.7957 35.0578 50.2585 38.112 -41.6494 31.9489 49.3293 34.4033 -15.6442 TIMING: 42139000 CPU: 8767.62, 0.00911414/step Wall: 8767.62, 0.00911414/step, 19.9017 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42139000 1919.5553 10287.8305 6881.7244 79.4019 -67658.2949 -821.8486 0.0000 0.0000 21797.0386 -27514.5929 308.0250 -49311.6315 -27358.2648 308.6654 -381.0079 -361.4601 311646.7272 -9.8200 -9.8326 PRESSURE: 42139500 349.735 -263.372 -203.752 -263.372 -620.906 -88.5495 -203.752 -88.5495 -279.861 GPRESSURE: 42139500 218.394 -131.954 -364.082 -363.402 -415.391 -154.912 -165.631 -82.4137 -320.438 PRESSAVG: 42139500 47.594 15.0338 59.3565 15.0338 -60.2401 -81.2675 59.3565 -81.2675 -27.2635 GPRESSAVG: 42139500 47.0473 17.3794 57.2053 14.8114 -60.6385 -80.5259 58.8894 -82.1912 -25.9248 TIMING: 42139500 CPU: 8772.16, 0.00908095/step Wall: 8772.16, 0.00908095/step, 19.828 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42139500 1870.2687 10241.2352 6800.9719 80.6030 -67730.0396 -768.8315 0.0000 0.0000 21817.1738 -27688.6184 308.3095 -49505.7922 -27517.1246 308.1390 -183.6773 -172.4784 311457.1316 -13.3032 -13.1720 LDB: ============= START OF LOAD BALANCING ============== 8775.91 LDB: ============== END OF LOAD BALANCING =============== 8775.91 LDB: =============== DONE WITH MIGRATION ================ 8775.91 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8776.27 LDB: Largest compute 90 load 0.038900 is 12.9% of average load 0.301508 LDB: Average compute 0.011391 is 3.8% of average load 0.301508 LDB: TIME 8776.27 LOAD: AVG 0.301508 MAX 0.322956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8776.28 LOAD: AVG 0.301508 MAX 0.322956 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8776.28 LOAD: AVG 0.301508 MAX 0.3194 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8776.28 LDB: =============== DONE WITH MIGRATION ================ 8776.28 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42140000 WRITING COORDINATES TO RESTART FILE AT STEP 42140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42140000 -584.205 -441.885 350.566 -441.885 -6.76674 13.8912 350.566 13.8912 -233.427 GPRESSURE: 42140000 -432.963 -390.449 422.078 -447.876 1.91795 213.245 84.9487 45.6145 -319.225 PRESSAVG: 42140000 19.2002 -58.2423 63.0146 -58.2423 -37.9187 -55.9475 63.0146 -55.9475 -8.54576 GPRESSAVG: 42140000 19.7284 -57.5115 63.061 -58.005 -39.3945 -56.0056 62.4149 -55.5873 -10.51 TIMING: 42140000 CPU: 8776.71, 0.00908576/step Wall: 8776.71, 0.00908576/step, 19.8372 hours remaining, 3689.937500 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: 42140000 1857.6248 10262.8123 6879.1946 83.9612 -67526.8239 -812.3897 0.0000 0.0000 21782.5353 -27473.0854 307.8200 -49255.6207 -27303.4053 308.3421 -274.7996 -250.0903 309785.4548 -9.0881 -10.0587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42140000 PRESSURE: 42140500 -721.535 193.218 71.9563 193.218 -595.035 -174.243 71.9563 -174.243 -117.991 GPRESSURE: 42140500 -461.153 59.9665 133.858 162.882 -579.078 -307.874 191.199 -185.262 -244.381 PRESSAVG: 42140500 71.8988 -76.4688 42.5325 -76.4688 -74.7795 -66.5335 42.5325 -66.5335 15.3944 GPRESSAVG: 42140500 70.5872 -78.8682 43.1099 -76.2629 -73.5729 -66.2792 43.5784 -64.7363 13.8356 TIMING: 42140500 CPU: 8781.2, 0.00898649/step Wall: 8781.2, 0.00898649/step, 19.6192 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42140500 1886.4044 10320.7033 6884.9097 87.0145 -67755.0136 -722.2534 0.0000 0.0000 21896.0442 -27402.1909 309.4241 -49298.2351 -27222.9573 309.2085 -478.1871 -428.2040 309865.0185 4.1713 3.6166 PRESSURE: 42141000 31.603 307.786 241.492 307.786 -57.5656 68.945 241.492 68.945 1.74374 GPRESSURE: 42141000 -9.16822 164.314 79.1071 184.991 -8.94129 -62.39 454.699 -2.08593 68.7154 PRESSAVG: 42141000 78.4546 2.96721 106.798 2.96721 -91.0646 -74.641 106.798 -74.641 0.2894 GPRESSAVG: 42141000 77.5994 2.88115 107.561 1.90695 -89.9627 -75.3819 105.915 -74.2563 0.164506 TIMING: 42141000 CPU: 8785.68, 0.00895089/step Wall: 8785.68, 0.0089509/step, 19.5403 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42141000 1900.7063 10393.9404 6850.6132 88.0247 -67923.2061 -624.5910 0.0000 0.0000 22065.0782 -27249.4343 311.8128 -49314.5125 -27069.1902 310.8383 -8.0730 16.8686 310774.2800 -4.1069 -4.0663 LDB: ============= START OF LOAD BALANCING ============== 8790.31 LDB: ============== END OF LOAD BALANCING =============== 8790.31 LDB: =============== DONE WITH MIGRATION ================ 8790.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8790.67 LDB: Largest compute 2531 load 0.036407 is 12.0% of average load 0.302809 LDB: Average compute 0.011346 is 3.7% of average load 0.302809 LDB: TIME 8790.68 LOAD: AVG 0.302809 MAX 0.326228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8790.68 LOAD: AVG 0.302809 MAX 0.326228 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8790.68 LOAD: AVG 0.302809 MAX 0.320654 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8790.68 LDB: =============== DONE WITH MIGRATION ================ 8790.68 Info: useSync: 1 useProxySync: 0 PRESSURE: 42141500 -447.966 -135.369 165.978 -135.369 -384.382 238.192 165.978 238.192 -250.533 GPRESSURE: 42141500 -315.257 84.5501 264.116 -165.712 -350.384 239.612 354.929 51.7974 -272.557 PRESSAVG: 42141500 66.3438 11.0214 57.0077 11.0214 -25.5405 15.3441 57.0077 15.3441 6.86367 GPRESSAVG: 42141500 66.9198 12.2782 56.3397 10.9127 -27.9805 15.0221 54.0887 15.5623 7.69354 TIMING: 42141500 CPU: 8790.18, 0.00900248/step Wall: 8790.18, 0.00900248/step, 19.6517 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42141500 1887.8582 10235.4626 6843.9939 80.7743 -67384.5581 -892.0527 0.0000 0.0000 21715.7165 -27512.8053 306.8758 -49228.5218 -27341.9873 309.5264 -360.9604 -312.7324 310850.9413 15.8890 15.5443 PRESSURE: 42142000 621.218 67.3565 6.85072 67.3565 307.302 -480.493 6.85072 -480.493 607.25 GPRESSURE: 42142000 461.514 73.0073 -29.6202 -77.4089 343.334 -520.46 203.138 -620.568 727.573 PRESSAVG: 42142000 143.762 18.5506 19.2787 18.5506 -89.765 7.54807 19.2787 7.54807 3.95783 GPRESSAVG: 42142000 141.652 18.3069 19.121 18.7591 -90.5363 8.66119 23.741 7.31745 5.79391 TIMING: 42142000 CPU: 8794.67, 0.00898906/step Wall: 8794.67, 0.00898906/step, 19.6211 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42142000 1831.3259 10382.6117 6869.1819 75.3026 -67754.0916 -574.4438 0.0000 0.0000 21905.1692 -27264.9441 309.5530 -49170.1133 -27096.5213 309.5001 511.9233 510.8068 309994.5256 19.3182 18.9699 PRESSURE: 42142500 906.908 -51.9599 -71.3697 -51.9599 835.021 -80.07 -71.3697 -80.07 -207.988 GPRESSURE: 42142500 863.918 11.4513 -2.9568 -139.648 789.161 -244.489 -8.13241 -98.7033 -43.0582 PRESSAVG: 42142500 -19.6857 66.6006 23.4109 66.6006 35.5501 4.35586 23.4109 4.35586 2.71656 GPRESSAVG: 42142500 -18.7654 64.9172 23.392 67.4297 36.2664 5.71165 22.3703 5.79015 2.73081 TIMING: 42142500 CPU: 8799.16, 0.00898249/step Wall: 8799.16, 0.00898249/step, 19.6055 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42142500 1858.2306 10248.3851 6767.7735 80.7014 -67782.2195 -599.9540 0.0000 0.0000 21902.7953 -27524.2876 309.5195 -49427.0828 -27351.2812 309.9049 511.3138 536.6736 309892.7554 6.1937 6.7439 LDB: ============= START OF LOAD BALANCING ============== 8804.68 LDB: ============== END OF LOAD BALANCING =============== 8804.68 LDB: =============== DONE WITH MIGRATION ================ 8804.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8805.04 LDB: Largest compute 2492 load 0.038069 is 12.6% of average load 0.301716 LDB: Average compute 0.011357 is 3.8% of average load 0.301716 LDB: TIME 8805.04 LOAD: AVG 0.301716 MAX 0.325022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8805.05 LOAD: AVG 0.301716 MAX 0.325022 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8805.05 LOAD: AVG 0.301716 MAX 0.3197 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8805.05 LDB: =============== DONE WITH MIGRATION ================ 8805.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 42143000 254.769 -135.169 76.3761 -135.169 -342.285 20.7921 76.3761 20.7921 68.6838 GPRESSURE: 42143000 192.292 60.7853 106.091 -189.688 -276.262 -51.6381 218.57 29.1788 168.466 PRESSAVG: 42143000 68.1211 19.2031 34.4603 19.2031 -87.926 7.52344 34.4603 7.52344 4.47021 GPRESSAVG: 42143000 69.3069 18.4395 34.8367 18.2787 -87.0861 5.48047 33.8496 8.09669 5.39981 TIMING: 42143000 CPU: 8803.65, 0.00897022/step Wall: 8803.65, 0.00897022/step, 19.5775 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42143000 1877.6523 10359.0391 6833.1906 86.7474 -67826.7493 -564.5261 0.0000 0.0000 21826.1517 -27408.4943 308.4364 -49234.6460 -27246.8620 309.0888 -6.2775 28.1653 310761.1260 -5.1115 -4.1265 PRESSURE: 42143500 -220.982 414.559 26.2593 414.559 251.25 200.875 26.2593 200.875 -196.474 GPRESSURE: 42143500 -288.089 453.807 -16.5073 263.967 277.2 233.13 64.3695 192.037 -110.995 PRESSAVG: 42143500 48.5583 -54.5788 -24.0619 -54.5788 -25.1314 16.4151 -24.0619 16.4151 4.70248 GPRESSAVG: 42143500 48.7762 -54.1711 -23.7277 -55.051 -24.6438 18.4052 -22.9461 15.6314 4.10624 TIMING: 42143500 CPU: 8808.16, 0.0090146/step Wall: 8808.16, 0.00901459/step, 19.6731 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42143500 1842.5960 10333.0945 6835.0628 80.8771 -68019.7109 -530.5686 0.0000 0.0000 21954.8041 -27503.8450 310.2544 -49458.6490 -27327.4380 308.7262 -55.4019 -40.6278 310603.2218 9.3764 9.4129 PRESSURE: 42144000 207.506 -41.3446 -4.92941 -41.3446 658.39 -70.5519 -4.92941 -70.5519 -491.269 GPRESSURE: 42144000 164.681 -56.5816 -67.6041 46.8934 679.321 -97.9391 99.3015 197.205 -455.289 PRESSAVG: 42144000 4.83014 2.5137 -14.0889 2.5137 -30.3718 111.239 -14.0889 111.239 1.34608 GPRESSAVG: 42144000 5.41006 2.26404 -12.0983 4.43278 -27.0509 109.813 -15.2187 110.372 -0.443862 TIMING: 42144000 CPU: 8812.66, 0.00901343/step Wall: 8812.66, 0.00901343/step, 19.6693 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42144000 1876.9581 10395.7099 6871.5481 79.5443 -68022.9521 -543.0197 0.0000 0.0000 22023.4260 -27318.7853 311.2242 -49342.2113 -27143.4158 309.6622 124.8759 129.5714 310917.1387 -8.0652 -7.3616 PRESSURE: 42144500 -292.191 -347.217 238.032 -347.217 162.302 125.281 238.032 125.281 -328.266 GPRESSURE: 42144500 -265.986 -111.589 403.77 -352.844 69.4153 -44.2197 124.916 134.127 -187.355 PRESSAVG: 42144500 85.7036 -84.5518 -3.69636 -84.5518 -10.2813 94.6999 -3.69636 94.6999 0.831528 GPRESSAVG: 42144500 86.41 -83.8556 -4.54192 -86.5948 -9.7247 95.6741 -3.19144 95.4369 1.23216 TIMING: 42144500 CPU: 8817.15, 0.00897564/step Wall: 8817.15, 0.00897564/step, 19.5856 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42144500 1921.6930 10299.7553 6840.4770 92.0421 -67843.1151 -637.1566 0.0000 0.0000 21840.2680 -27486.0363 308.6359 -49326.3043 -27315.1858 309.4846 -152.7183 -127.9752 309834.8040 25.4180 25.9725 LDB: ============= START OF LOAD BALANCING ============== 8819.1 LDB: ============== END OF LOAD BALANCING =============== 8819.1 LDB: =============== DONE WITH MIGRATION ================ 8819.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8819.47 LDB: Largest compute 143 load 0.038583 is 12.8% of average load 0.302526 LDB: Average compute 0.011379 is 3.8% of average load 0.302526 LDB: TIME 8819.47 LOAD: AVG 0.302526 MAX 0.332159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8819.47 LOAD: AVG 0.302526 MAX 0.332159 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8819.47 LOAD: AVG 0.302526 MAX 0.319547 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8819.48 LDB: =============== DONE WITH MIGRATION ================ 8819.48 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42145000 WRITING COORDINATES TO RESTART FILE AT STEP 42145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42145000 -143.497 122.905 107.309 122.905 -246.757 -283.677 107.309 -283.677 -516.882 GPRESSURE: 42145000 -231.974 8.76207 191.702 115.323 -250.545 -263.115 85.0461 -268.769 -364.469 PRESSAVG: 42145000 71.799 -81.604 72.0332 -81.604 -86.6017 -14.2374 72.0332 -14.2374 8.48167 GPRESSAVG: 42145000 73.2157 -82.6187 71.1983 -79.9666 -87.135 -16.4702 71.4037 -11.8957 8.71936 TIMING: 42145000 CPU: 8821.65, 0.00899556/step Wall: 8821.65, 0.00899556/step, 19.6278 hours remaining, 3689.937500 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: 42145000 1830.4958 10457.4030 6880.7861 79.4930 -67743.9015 -614.2171 0.0000 0.0000 21813.4510 -27296.4897 308.2569 -49109.9407 -27130.4577 310.2325 -302.3788 -282.3294 311840.5621 -2.1070 -1.7333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42145000 PRESSURE: 42145500 -437.483 -83.9948 8.15953 -83.9948 -506.204 281.615 8.15953 281.615 -84.0931 GPRESSURE: 42145500 -297.005 -72.9176 67.0585 -132.191 -402.622 273.886 82.4704 355.035 -266.948 PRESSAVG: 42145500 47.7619 -28.9505 38.1618 -28.9505 -35.2853 -6.47646 38.1618 -6.47646 8.76824 GPRESSAVG: 42145500 47.8009 -29.5597 38.3889 -28.4891 -36.0688 -6.72436 37.1948 -6.33549 6.41436 TIMING: 42145500 CPU: 8826.16, 0.00901706/step Wall: 8826.16, 0.00901706/step, 19.6735 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42145500 1836.0361 10445.2847 6834.9319 93.0070 -67854.7731 -583.5423 0.0000 0.0000 21908.3239 -27320.7318 309.5976 -49229.0557 -27144.7183 309.6298 -342.5932 -322.1917 312131.1905 7.0816 6.0488 PRESSURE: 42146000 212.891 326.603 -91.0605 326.603 184.361 -112.411 -91.0605 -112.411 321.353 GPRESSURE: 42146000 404.41 69.2352 -80.2571 436.897 264.085 -111.943 -186.362 -141.005 111.078 PRESSAVG: 42146000 -26.8001 -44.8703 22.493 -44.8703 0.270455 40.8744 22.493 40.8744 0.731867 GPRESSAVG: 42146000 -27.59 -41.9398 23.8102 -45.7297 2.33307 40.5364 22.0799 39.0857 -0.0745181 TIMING: 42146000 CPU: 8830.61, 0.00891663/step Wall: 8830.61, 0.00891663/step, 19.4531 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42146000 1922.1884 10441.9979 6805.7872 72.5071 -67931.4398 -529.0378 0.0000 0.0000 22040.2650 -27177.7321 311.4621 -49217.9971 -27004.1747 309.9506 239.5351 259.8576 311545.2256 -8.5993 -8.4438 LDB: ============= START OF LOAD BALANCING ============== 8833.47 LDB: ============== END OF LOAD BALANCING =============== 8833.47 LDB: =============== DONE WITH MIGRATION ================ 8833.47 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8833.83 LDB: Largest compute 136 load 0.038841 is 12.9% of average load 0.300483 LDB: Average compute 0.011289 is 3.8% of average load 0.300483 LDB: TIME 8833.84 LOAD: AVG 0.300483 MAX 0.326756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8833.84 LOAD: AVG 0.300483 MAX 0.326756 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8833.84 LOAD: AVG 0.300483 MAX 0.318451 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8833.84 LDB: =============== DONE WITH MIGRATION ================ 8833.84 Info: useSync: 1 useProxySync: 0 PRESSURE: 42146500 117.354 -50.5139 189.689 -50.5139 -211.694 -406.219 189.689 -406.219 145.536 GPRESSURE: 42146500 76.7686 50.7027 212.077 -105.459 -82.6464 -212.728 -39.5046 -425.839 75.2489 PRESSAVG: 42146500 37.5322 -41.4642 26.8628 -41.4642 -19.2999 5.08746 26.8628 5.08746 -5.09065 GPRESSAVG: 42146500 37.5052 -41.1583 25.4755 -39.9921 -18.4082 3.4232 25.0622 6.39475 -6.3286 TIMING: 42146500 CPU: 8835.12, 0.00900851/step Wall: 8835.12, 0.00900851/step, 19.6523 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42146500 1851.7635 10384.7663 6868.4825 95.3321 -67928.9061 -476.5827 0.0000 0.0000 22047.6621 -27157.4822 311.5666 -49205.1443 -26989.1799 310.1970 17.0656 23.1237 311888.0026 4.3805 4.2561 PRESSURE: 42147000 -408.785 120.944 -313.911 120.944 -167.438 -151.577 -313.911 -151.577 -454.218 GPRESSURE: 42147000 -394.627 250.458 -86.1163 -112.789 -112.091 -215.055 -154.96 -180.599 -501.166 PRESSAVG: 42147000 9.94007 -58.3026 53.304 -58.3026 5.31056 -15.1118 53.304 -15.1118 40.8423 GPRESSAVG: 42147000 9.51117 -58.1669 52.7561 -57.6489 5.35262 -14.4644 53.2186 -16.5984 40.0354 TIMING: 42147000 CPU: 8839.6, 0.00895941/step Wall: 8839.6, 0.00895941/step, 19.544 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42147000 1838.1399 10346.2354 6877.3187 86.3829 -67822.7596 -553.4395 0.0000 0.0000 21968.6405 -27259.4817 310.4500 -49228.1222 -27085.6936 310.8077 -343.4802 -335.9616 311596.3513 18.6976 18.2997 PRESSURE: 42147500 -192.989 34.8949 81.1776 34.8949 138.056 379.194 81.1776 379.194 -88.2869 GPRESSURE: 42147500 -188.559 -80.4802 122.76 -82.0348 70.464 379.317 173.192 435.244 57.0732 PRESSAVG: 42147500 -7.60294 -6.31306 21.0846 -6.31306 7.5954 31.7649 21.0846 31.7649 -8.34476 GPRESSAVG: 42147500 -9.87354 -6.21042 21.6913 -7.2646 8.38735 32.3684 20.0381 31.9946 -7.45036 TIMING: 42147500 CPU: 8844.07, 0.00894104/step Wall: 8844.07, 0.00894104/step, 19.5026 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42147500 1848.2677 10322.6159 6914.1137 84.8492 -67522.3083 -843.4932 0.0000 0.0000 21774.9959 -27420.9591 307.7135 -49195.9550 -27249.1612 309.3031 -47.7402 -20.3405 311311.2956 -2.7841 -2.9788 LDB: ============= START OF LOAD BALANCING ============== 8847.79 LDB: ============== END OF LOAD BALANCING =============== 8847.79 LDB: =============== DONE WITH MIGRATION ================ 8847.79 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8848.15 LDB: Largest compute 2597 load 0.037853 is 12.5% of average load 0.301965 LDB: Average compute 0.011378 is 3.8% of average load 0.301965 LDB: TIME 8848.15 LOAD: AVG 0.301965 MAX 0.335909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8848.15 LOAD: AVG 0.301965 MAX 0.335909 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8848.15 LOAD: AVG 0.301965 MAX 0.319815 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8848.16 LDB: =============== DONE WITH MIGRATION ================ 8848.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 42148000 -132.796 63.4108 -158.406 63.4108 -151.61 469.548 -158.406 469.548 -643.032 GPRESSURE: 42148000 -98.3185 -53.8496 -119.65 -39.715 -45.7152 492.53 -139.349 186.097 -675.47 PRESSAVG: 42148000 -12.644 -36.6186 -29.824 -36.6186 24.9486 25.1254 -29.824 25.1254 -28.5266 GPRESSAVG: 42148000 -12.6037 -36.2774 -31.7295 -38.2077 26.3783 25.3449 -28.4432 25.1524 -27.5346 TIMING: 42148000 CPU: 8848.53, 0.00893015/step Wall: 8848.53, 0.00893015/step, 19.4776 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42148000 1862.5328 10321.0818 6850.6901 88.6588 -67821.8710 -546.4793 0.0000 0.0000 22006.0559 -27239.3308 310.9787 -49245.3867 -27066.3054 309.7898 -309.1458 -273.1681 311410.1927 -5.4073 -4.5867 PRESSURE: 42148500 225.815 557.61 139.357 557.61 213.1 87.3399 139.357 87.3399 290.637 GPRESSURE: 42148500 194.792 542.543 17.2012 551.224 276.102 238.419 108.883 -84.4766 293.653 PRESSAVG: 42148500 7.82836 -2.75554 14.8177 -2.75554 -22.6821 -4.47693 14.8177 -4.47693 -4.41914 GPRESSAVG: 42148500 8.12213 -0.805894 13.1864 -2.49268 -23.2168 -4.11995 14.0934 -3.76456 -2.41862 TIMING: 42148500 CPU: 8853.03, 0.00898459/step Wall: 8853.03, 0.00898458/step, 19.5951 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42148500 1854.7617 10412.3353 6829.1753 74.0435 -67917.6203 -521.3662 0.0000 0.0000 22086.0086 -27182.6623 312.1085 -49268.6708 -27013.0694 310.6913 243.1841 254.8487 311179.9039 -6.4243 -5.8378 PRESSURE: 42149000 -512.982 -391.545 -2.1358 -391.545 -348.539 10.9026 -2.1358 10.9026 -191.464 GPRESSURE: 42149000 -462.092 -303.127 -23.2235 -586.468 -295.234 54.8379 160.568 -13.042 -285.434 PRESSAVG: 42149000 37.7266 -10.9182 38.7152 -10.9182 -74.2975 -36.981 38.7152 -36.981 -33.8487 GPRESSAVG: 42149000 36.161 -12.5452 39.7338 -11.843 -74.3212 -39.0338 38.3935 -37.8977 -34.0342 TIMING: 42149000 CPU: 8857.48, 0.0089046/step Wall: 8857.48, 0.0089046/step, 19.4195 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42149000 1904.4601 10465.4563 6824.2564 74.4669 -68025.8907 -422.8117 0.0000 0.0000 21942.2029 -27237.8598 310.0763 -49180.0627 -27061.1306 310.0192 -350.9952 -347.5869 311144.1420 -23.4732 -24.0648 LDB: ============= START OF LOAD BALANCING ============== 8862.1 LDB: ============== END OF LOAD BALANCING =============== 8862.1 LDB: =============== DONE WITH MIGRATION ================ 8862.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8862.46 LDB: Largest compute 2500 load 0.036841 is 12.2% of average load 0.302185 LDB: Average compute 0.011342 is 3.8% of average load 0.302185 LDB: TIME 8862.46 LOAD: AVG 0.302185 MAX 0.328458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8862.46 LOAD: AVG 0.302185 MAX 0.328458 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8862.46 LOAD: AVG 0.302185 MAX 0.319901 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8862.46 LDB: =============== DONE WITH MIGRATION ================ 8862.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 42149500 81.9488 115.142 256.844 115.142 -27.3088 208.548 256.844 208.548 -8.10381 GPRESSURE: 42149500 55.7762 211.687 346.972 262.102 -53.5421 236.054 -0.364852 369.778 53.8049 PRESSAVG: 42149500 -1.91267 -27.8435 58.3943 -27.8435 -12.73 10.6596 58.3943 10.6596 9.87716 GPRESSAVG: 42149500 -4.43099 -26.2245 57.799 -27.1875 -13.4334 12.783 56.2944 13.8134 10.1406 TIMING: 42149500 CPU: 8861.95, 0.00893337/step Wall: 8861.95, 0.00893337/step, 19.4809 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42149500 1893.5810 10477.6084 6869.5855 89.8912 -67792.6218 -583.7401 0.0000 0.0000 21926.1544 -27119.5414 309.8496 -49045.6958 -26950.0676 311.0440 15.5121 18.6797 310378.3219 -1.5885 -2.5746 WRITING COORDINATES TO DCD FILE AT STEP 42150000 WRITING COORDINATES TO RESTART FILE AT STEP 42150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42150000 523.073 -141.347 98.2173 -141.347 115.089 -0.558228 98.2173 -0.558228 -677.824 GPRESSURE: 42150000 470.715 29.3819 -40.6011 -62.0808 184.98 -106.4 54.2779 -8.50727 -613.188 PRESSAVG: 42150000 -38.1668 8.63134 60.488 8.63134 -16.3385 3.27966 60.488 3.27966 -4.017 GPRESSAVG: 42150000 -37.7998 6.01556 60.1247 10.151 -14.8831 0.494733 60.1304 2.50087 -3.57775 TIMING: 42150000 CPU: 8866.4, 0.00891785/step Wall: 8866.4, 0.00891785/step, 19.4459 hours remaining, 3689.937500 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: 42150000 1901.8953 10366.1850 6819.8133 79.1857 -67790.5599 -436.3069 0.0000 0.0000 21973.2938 -27086.4936 310.5157 -49059.7874 -26913.5085 310.9222 -13.2207 14.1691 311708.4577 -19.5074 -18.7535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42150000 PRESSURE: 42150500 296.312 91.7024 -9.08295 91.7024 115.417 245.258 -9.08295 245.258 112.793 GPRESSURE: 42150500 382.63 67.292 2.44873 89.5734 90.9086 371.719 -139.579 303.239 42.6694 PRESSAVG: 42150500 12.4152 42.5036 28.9368 42.5036 -10.08 26.0613 28.9368 26.0613 -20.4802 GPRESSAVG: 42150500 12.402 44.2878 27.8704 43.2917 -8.84666 24.7044 27.018 28.3225 -20.9111 TIMING: 42150500 CPU: 8870.89, 0.00896618/step Wall: 8870.89, 0.00896618/step, 19.55 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42150500 1794.6463 10273.6705 6853.9200 81.1697 -67638.3027 -593.3889 0.0000 0.0000 22037.8166 -27190.4684 311.4275 -49228.2850 -27017.3083 309.6170 174.8403 172.0695 310145.7548 -6.0483 -5.7853 LDB: ============= START OF LOAD BALANCING ============== 8876.38 LDB: ============== END OF LOAD BALANCING =============== 8876.38 LDB: =============== DONE WITH MIGRATION ================ 8876.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8876.74 LDB: Largest compute 143 load 0.039033 is 13.0% of average load 0.300550 LDB: Average compute 0.011293 is 3.8% of average load 0.300550 LDB: TIME 8876.75 LOAD: AVG 0.30055 MAX 0.325899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8876.75 LOAD: AVG 0.30055 MAX 0.325899 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8876.75 LOAD: AVG 0.30055 MAX 0.318475 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8876.75 LDB: =============== DONE WITH MIGRATION ================ 8876.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 42151000 -53.5416 -219.304 -15.4733 -219.304 -379.802 49.8426 -15.4733 49.8426 264.951 GPRESSURE: 42151000 -8.91507 -248.12 -170.938 -61.5366 -323.026 117.029 53.0667 -77.2677 299.739 PRESSAVG: 42151000 23.8381 42.3807 27.1229 42.3807 8.3149 9.86186 27.1229 9.86186 -11.2154 GPRESSAVG: 42151000 23.4788 43.025 25.4026 40.7125 9.12133 11.5038 25.3083 8.44406 -11.848 TIMING: 42151000 CPU: 8875.35, 0.0089169/step Wall: 8875.35, 0.0089169/step, 19.4413 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42151000 1855.7283 10500.0200 6782.0402 93.2177 -67822.9427 -671.5094 0.0000 0.0000 22131.9291 -27131.5168 312.7575 -49263.4459 -26961.7554 310.3256 -56.1310 -10.7340 311915.8509 6.9792 6.9174 PRESSURE: 42151500 -542.434 -337.938 166.215 -337.938 -477.453 233.149 166.215 233.149 14.0561 GPRESSURE: 42151500 -606.089 -335.803 146.361 -370.599 -368.503 367.89 173.582 102.996 103.797 PRESSAVG: 42151500 1.66284 34.177 -11.6041 34.177 5.28661 -50.3275 -11.6041 -50.3275 -31.1559 GPRESSAVG: 42151500 1.40892 36.153 -10.421 35.9633 3.6208 -50.3285 -12.2531 -52.3782 -28.2961 TIMING: 42151500 CPU: 8879.78, 0.00887361/step Wall: 8879.78, 0.0088736/step, 19.3457 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42151500 1844.8939 10410.3937 6833.6616 78.2396 -67593.1207 -626.0656 0.0000 0.0000 22009.2936 -27042.7038 311.0244 -49051.9974 -26865.6333 310.7162 -335.2767 -290.2647 312460.0809 -8.0688 -7.7555 PRESSURE: 42152000 233.346 -11.5236 -170.845 -11.5236 -431.966 115.758 -170.845 115.758 -306.39 GPRESSURE: 42152000 27.4519 -42.8914 -116.45 -34.411 -226.931 33.9816 -49.7451 -17.1772 -232.428 PRESSAVG: 42152000 -59.281 -23.6404 1.21755 -23.6404 13.0997 14.3765 1.21755 14.3765 -6.45382 GPRESSAVG: 42152000 -60.8625 -23.7823 -0.0780805 -22.8217 13.9667 14.7504 1.06034 14.9565 -7.01004 TIMING: 42152000 CPU: 8884.21, 0.00886216/step Wall: 8884.21, 0.00886216/step, 19.3195 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42152000 1891.9375 10284.8820 6817.0067 79.7676 -67815.3852 -425.9251 0.0000 0.0000 22085.9121 -27081.8045 312.1072 -49167.7166 -26908.4337 311.1063 -168.3367 -143.9690 312286.9345 -17.5450 -17.9686 PRESSURE: 42152500 -407.55 -69.4365 21.233 -69.4365 -144.916 589.727 21.233 589.727 -9.50598 GPRESSURE: 42152500 -278.885 80.94 54.2202 -47.3242 -123.534 449.137 282.413 310.019 -119.791 PRESSAVG: 42152500 -26.7231 -44.843 -21.9335 -44.843 19.249 -22.2312 -21.9335 -22.2312 11.4256 GPRESSAVG: 42152500 -25.0633 -44.1414 -21.1475 -43.9153 19.3233 -21.9284 -20.9886 -22.9219 11.2792 TIMING: 42152500 CPU: 8888.67, 0.00891528/step Wall: 8888.67, 0.00891528/step, 19.4341 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42152500 1898.4090 10364.3968 6815.2380 86.5205 -67808.6723 -505.4757 0.0000 0.0000 22028.3294 -27121.2545 311.2934 -49149.5838 -26947.5848 310.7477 -187.3241 -174.0701 311354.4218 1.3172 1.8464 LDB: ============= START OF LOAD BALANCING ============== 8890.62 LDB: ============== END OF LOAD BALANCING =============== 8890.62 LDB: =============== DONE WITH MIGRATION ================ 8890.62 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8890.99 LDB: Largest compute 2484 load 0.038929 is 12.9% of average load 0.301899 LDB: Average compute 0.011333 is 3.8% of average load 0.301899 LDB: TIME 8890.99 LOAD: AVG 0.301899 MAX 0.322183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8890.99 LOAD: AVG 0.301899 MAX 0.322183 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8890.99 LOAD: AVG 0.301899 MAX 0.319758 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8890.99 LDB: =============== DONE WITH MIGRATION ================ 8891 Info: useSync: 1 useProxySync: 0 PRESSURE: 42153000 -228.457 -479.4 332.661 -479.4 166.423 -377.686 332.661 -377.686 128.6 GPRESSURE: 42153000 -332.023 -459.921 383.741 -618.169 272.751 -325.944 182.927 -409.533 133.017 PRESSAVG: 42153000 -15.9922 -18.8848 -21.7093 -18.8848 -31.7637 41.3439 -21.7093 41.3439 28.7886 GPRESSAVG: 42153000 -14.7413 -20.1164 -22.5957 -16.583 -31.1564 44.2188 -20.5527 39.7345 29.1244 TIMING: 42153000 CPU: 8893.17, 0.00900438/step Wall: 8893.17, 0.00900438/step, 19.6271 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42153000 1891.7704 10408.8555 6825.7851 82.7775 -67684.4620 -554.4605 0.0000 0.0000 21804.8382 -27224.8957 308.1352 -49029.7339 -27049.3036 310.3558 22.1889 24.5818 311488.1742 -6.3224 -5.5911 PRESSURE: 42153500 -187.218 69.0824 -170.939 69.0824 -170.786 -116.133 -170.939 -116.133 -393.289 GPRESSURE: 42153500 -221.581 -36.2327 -118.351 -60.6019 -190.579 4.72112 -49.3997 3.00805 -333.081 PRESSAVG: 42153500 -11.728 -25.8548 52.2981 -25.8548 29.7106 -16.7132 52.2981 -16.7132 -23.377 GPRESSAVG: 42153500 -13.7471 -27.343 51.174 -26.1506 29.3682 -16.0794 54.0811 -18.7985 -22.8146 TIMING: 42153500 CPU: 8897.65, 0.00895311/step Wall: 8897.65, 0.00895311/step, 19.514 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42153500 1864.9936 10361.8591 6832.4472 74.7870 -67487.2802 -770.3637 0.0000 0.0000 21818.6945 -27304.8625 308.3310 -49123.5570 -27135.9105 310.4949 -250.4313 -248.4135 311157.5291 -1.7981 -2.3978 PRESSURE: 42154000 -215.912 220.041 33.6758 220.041 -466.289 -3.46821 33.6758 -3.46821 -31.8065 GPRESSURE: 42154000 -104.285 128.333 10.1512 219.648 -392.965 -40.3404 46.7869 3.00639 -143.204 PRESSAVG: 42154000 -12.0827 -27.8672 -60.7506 -27.8672 -36.4316 56.0458 -60.7506 56.0458 9.31997 GPRESSAVG: 42154000 -11.4786 -26.827 -60.5014 -25.9566 -35.7436 57.5615 -60.0969 57.1975 10.7063 TIMING: 42154000 CPU: 8902.12, 0.00894862/step Wall: 8902.12, 0.00894862/step, 19.503 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42154000 1911.4711 10324.2285 6863.9850 89.0850 -67876.1351 -501.9732 0.0000 0.0000 21995.7400 -27193.5988 310.8329 -49189.3388 -27016.1262 309.7596 -238.0024 -213.4850 311955.4941 -13.0648 -12.1720 LDB: ============= START OF LOAD BALANCING ============== 8904.95 LDB: ============== END OF LOAD BALANCING =============== 8904.95 LDB: =============== DONE WITH MIGRATION ================ 8904.95 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8905.31 LDB: Largest compute 2484 load 0.037969 is 12.6% of average load 0.301882 LDB: Average compute 0.011352 is 3.8% of average load 0.301882 LDB: TIME 8905.31 LOAD: AVG 0.301882 MAX 0.327117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8905.32 LOAD: AVG 0.301882 MAX 0.327117 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8905.32 LOAD: AVG 0.301882 MAX 0.319865 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8905.32 LDB: =============== DONE WITH MIGRATION ================ 8905.32 Info: useSync: 1 useProxySync: 0 PRESSURE: 42154500 -193.276 -56.9409 27.497 -56.9409 -57.4315 30.2952 27.497 30.2952 -270.766 GPRESSURE: 42154500 -294.078 72.3348 -55.7934 -233.849 122.006 35.6176 75.4824 234.725 -279.258 PRESSAVG: 42154500 44.6245 -8.70439 -28.6733 -8.70439 27.712 -19.2348 -28.6733 -19.2348 -34.9043 GPRESSAVG: 42154500 44.178 -11.3277 -29.707 -12.5379 27.5468 -18.4242 -27.3033 -17.9952 -33.9313 TIMING: 42154500 CPU: 8906.61, 0.00897022/step Wall: 8906.61, 0.00897022/step, 19.5489 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42154500 1916.8349 10228.7264 6874.5511 85.4957 -67738.7193 -619.4711 0.0000 0.0000 22017.4278 -27235.1545 311.1394 -49252.5823 -27066.4547 309.7425 -173.8244 -150.4436 311187.6083 12.4774 12.5978 WRITING COORDINATES TO DCD FILE AT STEP 42155000 WRITING COORDINATES TO RESTART FILE AT STEP 42155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42155000 432.369 -126.308 -735.043 -126.308 370.205 -496.79 -735.043 -496.79 461.573 GPRESSURE: 42155000 414.335 1.62486 -546.583 13.6395 329.114 -522.958 -721.716 -281.255 516.984 PRESSAVG: 42155000 -2.27706 -38.6109 17.5361 -38.6109 -29.2948 30.1513 17.5361 30.1513 21.1134 GPRESSAVG: 42155000 -2.24944 -37.4415 18.763 -40.0629 -30.0322 29.6337 16.7001 30.2113 20.5691 TIMING: 42155000 CPU: 8911.09, 0.00896801/step Wall: 8911.09, 0.00896801/step, 19.5428 hours remaining, 3689.937500 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: 42155000 1845.2902 10332.4481 6831.5924 76.4299 -67649.8985 -586.1000 0.0000 0.0000 21841.2050 -27309.0330 308.6491 -49150.2379 -27130.5975 309.5418 421.3821 420.1444 310454.2033 -3.4861 -3.9042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42155000 PRESSURE: 42155500 328.665 -66.3347 277.813 -66.3347 555.188 -343.77 277.813 -343.77 128.877 GPRESSURE: 42155500 256.797 -5.37912 85.4998 -63.699 698.521 -314.224 267.188 -374.903 135.525 PRESSAVG: 42155500 24.9485 -36.7044 42.9391 -36.7044 -32.6166 15.8699 42.9391 15.8699 22.444 GPRESSAVG: 42155500 26.1481 -37.963 43.512 -35.6811 -33.1625 15.6288 41.1522 15.615 22.3749 TIMING: 42155500 CPU: 8915.59, 0.00899066/step Wall: 8915.59, 0.00899066/step, 19.5909 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42155500 1893.8461 10404.2178 6900.0313 92.9587 -67505.6920 -709.3781 0.0000 0.0000 22108.2078 -26815.8084 312.4222 -48924.0163 -26646.9867 310.6948 337.5764 363.6145 311040.0361 4.9253 5.1202 LDB: ============= START OF LOAD BALANCING ============== 8919.32 LDB: ============== END OF LOAD BALANCING =============== 8919.32 LDB: =============== DONE WITH MIGRATION ================ 8919.32 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8919.68 LDB: Largest compute 2484 load 0.039972 is 13.3% of average load 0.301129 LDB: Average compute 0.011364 is 3.8% of average load 0.301129 LDB: TIME 8919.68 LOAD: AVG 0.301129 MAX 0.325775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8919.68 LOAD: AVG 0.301129 MAX 0.325775 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8919.68 LOAD: AVG 0.301129 MAX 0.318993 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8919.69 LDB: =============== DONE WITH MIGRATION ================ 8919.69 Info: useSync: 1 useProxySync: 0 PRESSURE: 42156000 521.878 210.179 220.768 210.179 211.045 32.755 220.768 32.755 -23.1169 GPRESSURE: 42156000 461.678 57.5965 175.239 277.813 415.409 -12.8742 85.3401 145.296 -124.246 PRESSAVG: 42156000 21.3952 -88.2582 79.5575 -88.2582 18.7398 5.41059 79.5575 5.41059 5.03622 GPRESSAVG: 42156000 20.295 -86.7886 78.5362 -88.5497 18.9327 5.7466 82.857 4.77947 4.46817 TIMING: 42156000 CPU: 8920.05, 0.00893031/step Wall: 8920.05, 0.00893031/step, 19.4581 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42156000 1867.2709 10260.5136 6901.5763 94.2891 -67633.2900 -586.6125 0.0000 0.0000 22003.2051 -27093.0476 310.9384 -49096.2527 -26917.3681 311.1609 236.6020 250.9470 311083.8272 15.0571 14.5653 PRESSURE: 42156500 -604.286 -131.901 17.6167 -131.901 -661.968 180.896 17.6167 180.896 -353.191 GPRESSURE: 42156500 -713.686 -212.407 -4.20498 -87.8222 -574.756 285.039 -28.4413 -120.922 -312.231 PRESSAVG: 42156500 23.2474 -76.5835 -3.18312 -76.5835 -20.9825 -31.4461 -3.18312 -31.4461 -3.57055 GPRESSAVG: 42156500 22.7792 -76.4364 -2.05004 -77.8552 -19.9255 -30.3633 -4.64039 -30.8168 -4.7847 TIMING: 42156500 CPU: 8924.52, 0.00892648/step Wall: 8924.52, 0.00892648/step, 19.4486 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42156500 1845.6573 10288.2021 6908.0356 80.4650 -67542.4269 -687.9782 0.0000 0.0000 22004.5958 -27103.4493 310.9581 -49108.0451 -26926.0300 309.8033 -539.8150 -533.5578 313392.0314 -0.4352 -0.6437 PRESSURE: 42157000 -444.359 529.129 256.864 529.129 -365.03 87.2845 256.864 87.2845 295.913 GPRESSURE: 42157000 -374.801 263.065 239.558 308.943 -276.637 112.18 -35.0117 0.184656 227.644 PRESSAVG: 42157000 59.6429 -15.3059 31.1352 -15.3059 -39.1501 68.1517 31.1352 68.1517 0.598229 GPRESSAVG: 42157000 58.6659 -16.9763 32.6177 -15.3732 -38.2222 66.7016 31.3771 68.1643 1.48271 TIMING: 42157000 CPU: 8928.95, 0.00886676/step Wall: 8928.95, 0.00886676/step, 19.3172 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42157000 1905.6534 10373.9491 6883.5307 86.3842 -67836.0906 -355.3277 0.0000 0.0000 21930.2923 -27011.6087 309.9080 -48941.9009 -26833.4569 310.3758 -171.1584 -141.2649 312625.5991 7.0304 7.3088 LDB: ============= START OF LOAD BALANCING ============== 8933.55 LDB: ============== END OF LOAD BALANCING =============== 8933.55 LDB: =============== DONE WITH MIGRATION ================ 8933.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8933.91 LDB: Largest compute 104 load 0.037787 is 12.5% of average load 0.302047 LDB: Average compute 0.011291 is 3.7% of average load 0.302047 LDB: TIME 8933.91 LOAD: AVG 0.302047 MAX 0.325572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8933.92 LOAD: AVG 0.302047 MAX 0.325572 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8933.92 LOAD: AVG 0.302047 MAX 0.318693 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8933.92 LDB: =============== DONE WITH MIGRATION ================ 8933.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 42157500 -799.214 -50.3165 153.546 -50.3165 -397.73 -146.053 153.546 -146.053 -248.785 GPRESSURE: 42157500 -613.636 91.1834 236.061 27.0236 -492.931 -181.524 241.66 -80.7405 -237.166 PRESSAVG: 42157500 39.8634 -82.3045 58.1026 -82.3045 -26.6631 20.6194 58.1026 20.6194 -13.5491 GPRESSAVG: 42157500 40.3336 -82.6353 59.3133 -82.5156 -28.8687 20.6475 59.6344 20.0803 -14.1413 TIMING: 42157500 CPU: 8933.4, 0.00889428/step Wall: 8933.4, 0.00889428/step, 19.3759 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42157500 1892.4617 10226.4832 6940.3696 89.9590 -67557.3157 -503.6990 0.0000 0.0000 21866.4235 -27045.3177 309.0055 -48911.7413 -26877.8654 309.8465 -481.9098 -447.9112 312393.3178 -0.1163 -0.8921 PRESSURE: 42158000 -232.897 -129.658 23.3705 -129.658 -834.946 -160.196 23.3705 -160.196 -250.663 GPRESSURE: 42158000 -328.108 -144.192 -23.359 92.9253 -649.176 -113.385 -179.953 -58.0897 -341 PRESSAVG: 42158000 -35.6232 13.0048 38.4672 13.0048 -1.50999 32.0423 38.4672 32.0423 -4.70054 GPRESSAVG: 42158000 -34.0463 12.2345 36.7742 12.7674 -3.54902 33.2686 38.6074 32.061 -6.37399 TIMING: 42158000 CPU: 8937.86, 0.00892531/step Wall: 8937.86, 0.00892532/step, 19.4423 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42158000 1883.7810 10344.6213 6875.4616 83.8013 -67208.0867 -946.8298 0.0000 0.0000 22104.5514 -26862.7000 312.3706 -48967.2514 -26701.8725 311.0866 -439.5020 -439.4280 310621.4904 -13.9446 -14.6564 PRESSURE: 42158500 298.739 240.827 -92.8933 240.827 -253.091 130.538 -92.8933 130.538 105.583 GPRESSURE: 42158500 122.727 173.795 -199.667 65.5011 -114.677 114.168 -15.2217 26.3206 210.271 PRESSAVG: 42158500 49.5331 -28.6473 43.2655 -28.6473 -99.1375 -15.4137 43.2655 -15.4137 -10.4851 GPRESSAVG: 42158500 51.0297 -28.2671 44.8516 -28.1541 -100.598 -16.1752 41.7904 -14.9245 -10.6725 TIMING: 42158500 CPU: 8942.3, 0.00887432/step Wall: 8942.3, 0.00887432/step, 19.33 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42158500 1875.9286 10203.0248 6864.3116 80.3582 -67735.7609 -540.1752 0.0000 0.0000 21851.2569 -27401.0559 308.7911 -49252.3128 -27229.7131 310.6414 50.4103 72.7736 310482.8116 -20.0298 -20.0802 LDB: ============= START OF LOAD BALANCING ============== 8947.8 LDB: ============== END OF LOAD BALANCING =============== 8947.8 LDB: =============== DONE WITH MIGRATION ================ 8947.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8948.15 LDB: Largest compute 136 load 0.040394 is 13.4% of average load 0.301225 LDB: Average compute 0.011332 is 3.8% of average load 0.301225 LDB: TIME 8948.16 LOAD: AVG 0.301225 MAX 0.326995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8948.16 LOAD: AVG 0.301225 MAX 0.326995 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8948.16 LOAD: AVG 0.301225 MAX 0.319195 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8948.16 LDB: =============== DONE WITH MIGRATION ================ 8948.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 42159000 255.048 261.676 261.669 261.676 334.084 -283.397 261.669 -283.397 424.339 GPRESSURE: 42159000 300.5 313.567 342.744 109.75 403.753 -206.547 242.576 47.4099 319.879 PRESSAVG: 42159000 10.7653 -3.26612 21.3319 -3.26612 -33.1962 -56.4106 21.3319 -56.4106 -14.6292 GPRESSAVG: 42159000 10.2372 -3.68154 22.1339 -4.0687 -32.3734 -57.7742 21.1648 -56.3598 -14.7102 TIMING: 42159000 CPU: 8946.76, 0.00891696/step Wall: 8946.76, 0.00891696/step, 19.4216 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42159000 1846.5371 10363.9982 6865.0445 79.6008 -67833.0033 -317.9597 0.0000 0.0000 21984.7000 -27011.0824 310.6769 -48995.7824 -26849.0291 310.1074 337.8234 341.3772 310418.5801 -12.3534 -12.2821 PRESSURE: 42159500 55.7782 140.399 418.311 140.399 510.092 46.6857 418.311 46.6857 -112.644 GPRESSURE: 42159500 106.648 128.358 527.491 124.381 450.024 -42.0297 138.844 -14.9402 -63.3381 PRESSAVG: 42159500 -13.7458 12.5613 11.1047 12.5613 -3.60883 37.7298 11.1047 37.7298 7.03685 GPRESSAVG: 42159500 -12.0041 13.1197 12.8888 14.6263 -2.44695 38.1491 10.3608 36.5919 6.84387 TIMING: 42159500 CPU: 8951.22, 0.00892202/step Wall: 8951.22, 0.00892202/step, 19.4314 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42159500 1926.0855 10225.3546 6867.0108 80.6948 -67611.6198 -615.6337 0.0000 0.0000 21798.4548 -27329.6530 308.0450 -49128.1078 -27162.0486 310.3685 151.0753 164.4446 311742.7578 -3.4393 -2.5357 WRITING COORDINATES TO DCD FILE AT STEP 42160000 WRITING COORDINATES TO RESTART FILE AT STEP 42160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42160000 236.542 160.577 -313.966 160.577 -367.353 -338.858 -313.966 -338.858 -133.77 GPRESSURE: 42160000 315.552 324.98 -323.572 136.331 -112.912 -272.214 -413.157 -324.884 -333.762 PRESSAVG: 42160000 -27.6221 -8.15983 12.8464 -8.15983 46.2745 69.7676 12.8464 69.7676 -12.6748 GPRESSAVG: 42160000 -29.1709 -7.81432 13.4396 -8.52576 47.3888 69.0874 14.6469 70.7927 -13.3004 TIMING: 42160000 CPU: 8955.82, 0.00920212/step Wall: 8955.82, 0.00920211/step, 20.0402 hours remaining, 3689.937500 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: 42160000 1916.0104 10347.9898 6851.5847 87.5878 -67685.3511 -650.8121 0.0000 0.0000 21979.3344 -27153.6560 310.6011 -49132.9904 -26981.4954 309.2500 -88.1938 -43.7075 311259.7315 1.9925 1.6392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42160000 PRESSURE: 42160500 -131.524 0.150041 -120.463 0.150041 -150.387 -440.476 -120.463 -440.476 -87.4818 GPRESSURE: 42160500 -221.617 -12.736 -198.352 56.8104 -63.0461 -379.034 -197.119 -412.139 11.0384 PRESSAVG: 42160500 9.82127 -77.2274 -18.3213 -77.2274 -16.2458 -59.588 -18.3213 -59.588 -16.8358 GPRESSAVG: 42160500 11.7651 -77.3337 -17.2193 -76.2231 -16.394 -59.5511 -21.0361 -57.1056 -17.6527 TIMING: 42160500 CPU: 8960.36, 0.00908651/step Wall: 8960.36, 0.00908651/step, 19.7871 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42160500 1888.7508 10351.0528 6895.8049 86.5420 -67598.7244 -676.0341 0.0000 0.0000 21915.8916 -27136.7164 309.7045 -49052.6080 -26973.4013 311.4101 -123.1308 -91.2082 311533.4296 -7.7535 -7.4272 LDB: ============= START OF LOAD BALANCING ============== 8962.31 LDB: ============== END OF LOAD BALANCING =============== 8962.31 LDB: =============== DONE WITH MIGRATION ================ 8962.31 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8962.69 LDB: Largest compute 2511 load 0.039110 is 12.9% of average load 0.302700 LDB: Average compute 0.011338 is 3.7% of average load 0.302700 LDB: TIME 8962.69 LOAD: AVG 0.3027 MAX 0.349131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8962.7 LOAD: AVG 0.3027 MAX 0.349131 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8962.7 LOAD: AVG 0.3027 MAX 0.320732 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8962.7 LDB: =============== DONE WITH MIGRATION ================ 8962.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42161000 -296.393 -61.9655 138.83 -61.9655 106.727 217.875 138.83 217.875 -544.782 GPRESSURE: 42161000 -217.071 -48.8479 289.26 -133.841 46.7315 222.5 257.245 296.601 -538.974 PRESSAVG: 42161000 16.3688 -51.582 12.8199 -51.582 -28.2363 -53.0615 12.8199 -53.0615 12.8414 GPRESSAVG: 42161000 16.6304 -53.0587 11.2702 -49.3489 -27.9352 -54.0228 13.0203 -54.4016 14.1878 TIMING: 42161000 CPU: 8964.84, 0.00895429/step Wall: 8964.84, 0.00895429/step, 19.498 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42161000 1881.3023 10279.9801 6920.4562 77.0609 -67468.4057 -712.4343 0.0000 0.0000 21844.2490 -27177.7915 308.6921 -49022.0405 -27005.8195 310.6857 -244.8159 -236.4380 311910.2429 0.3246 0.9610 PRESSURE: 42161500 821.151 -94.4799 -183.631 -94.4799 324.289 -332.52 -183.631 -332.52 145.517 GPRESSURE: 42161500 716.16 -50.0629 -312.257 29.8988 344.598 -237.298 -113.116 -370.16 261.078 PRESSAVG: 42161500 -11.1159 22.9802 -30.068 22.9802 42.0567 -45.5011 -30.068 -45.5011 17.8225 GPRESSAVG: 42161500 -11.4214 23.5176 -28.6149 22.1642 42.8261 -46.1048 -28.5022 -45.665 18.4754 TIMING: 42161500 CPU: 8969.29, 0.00889864/step Wall: 8969.29, 0.00889864/step, 19.3756 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42161500 1858.4133 10235.8740 6892.2277 79.2077 -67686.6567 -397.7933 0.0000 0.0000 21862.6273 -27156.0999 308.9518 -49018.7273 -26984.2874 308.8449 430.3189 440.6120 311045.6118 16.2544 16.6267 PRESSURE: 42162000 38.8146 -113.551 179.813 -113.551 -339.043 413.205 179.813 413.205 -4.09432 GPRESSURE: 42162000 125.985 -61.6204 238.026 -91.7982 -353.401 335.874 191.935 634.74 -17.1205 PRESSAVG: 42162000 8.71339 -39.0595 19.7474 -39.0595 32.6142 -13.051 19.7474 -13.051 26.994 GPRESSAVG: 42162000 9.27543 -38.9864 17.8597 -37.3484 33.1396 -14.0489 20.049 -11.5116 24.236 TIMING: 42162000 CPU: 8973.78, 0.00898415/step Wall: 8973.78, 0.00898415/step, 19.5605 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42162000 1884.1990 10308.2701 6873.1027 73.2517 -67663.2644 -561.5411 0.0000 0.0000 21949.7493 -27136.2325 310.1830 -49085.9819 -26965.0186 310.0013 -101.4410 -81.5124 312127.3265 22.7739 22.2170 LDB: ============= START OF LOAD BALANCING ============== 8976.64 LDB: ============== END OF LOAD BALANCING =============== 8976.64 LDB: =============== DONE WITH MIGRATION ================ 8976.64 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8977 LDB: Largest compute 136 load 0.037981 is 12.6% of average load 0.301144 LDB: Average compute 0.011311 is 3.8% of average load 0.301144 LDB: TIME 8977 LOAD: AVG 0.301144 MAX 0.330558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8977 LOAD: AVG 0.301144 MAX 0.330558 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8977 LOAD: AVG 0.301144 MAX 0.319201 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8977.01 LDB: =============== DONE WITH MIGRATION ================ 8977.01 Info: useSync: 1 useProxySync: 0 PRESSURE: 42162500 127.662 -357.635 -331.389 -357.635 -112.689 12.6328 -331.389 12.6328 156.786 GPRESSURE: 42162500 218.363 -374.446 -138.783 -400.322 -172.639 41.2085 -442.484 -3.47275 227.172 PRESSAVG: 42162500 38.2134 -24.3252 48.2441 -24.3252 -42.2794 -5.54216 48.2441 -5.54216 -8.74751 GPRESSAVG: 42162500 37.2623 -24.7104 48.5367 -22.683 -41.7343 -4.162 45.7145 -5.743 -10.4823 TIMING: 42162500 CPU: 8978.27, 0.00897759/step Wall: 8978.27, 0.00897759/step, 19.545 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42162500 1910.5918 10305.6422 6883.1287 76.8308 -67531.3473 -576.6216 0.0000 0.0000 21973.7912 -26957.9841 310.5227 -48931.7753 -26798.9226 311.2114 57.2531 90.9656 311637.8150 -4.2712 -4.9848 PRESSURE: 42163000 -149.323 454.552 -119.618 454.552 -469.683 -368.18 -119.618 -368.18 -294.267 GPRESSURE: 42163000 -88.5957 492.476 52.1692 241.744 -344.073 -483.813 78.2062 -312.849 -295.478 PRESSAVG: 42163000 12.2424 -39.9254 48.2396 -39.9254 -15.8129 -18.7172 48.2396 -18.7172 1.63959 GPRESSAVG: 42163000 11.9842 -40.3268 47.3086 -40.3315 -16.2591 -19.3844 49.06 -19.6091 1.54046 TIMING: 42163000 CPU: 8982.71, 0.00889125/step Wall: 8982.71, 0.00889125/step, 19.3557 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42163000 1900.1864 10314.6708 6891.8726 94.0054 -67505.4670 -455.2488 0.0000 0.0000 21943.7220 -26816.2586 310.0978 -48759.9807 -26646.2990 311.8134 -304.4241 -242.7154 312380.6477 -0.6436 -0.9115 PRESSURE: 42163500 -320.896 -351.969 211.261 -351.969 130.402 -132.747 211.261 -132.747 -155.987 GPRESSURE: 42163500 -124.966 -242.383 -16.6569 -332.374 117.315 -132.61 332.118 -34.8348 -197.386 PRESSAVG: 42163500 52.9508 -9.13606 76.1466 -9.13606 -6.17772 -19.8721 76.1466 -19.8721 3.12495 GPRESSAVG: 42163500 53.7872 -10.881 75.8373 -10.0232 -5.46196 -20.2626 76.5457 -21.0694 2.24754 TIMING: 42163500 CPU: 8987.19, 0.00894874/step Wall: 8987.19, 0.00894874/step, 19.4797 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42163500 1833.1505 10386.8316 6907.5935 87.3244 -67419.6548 -751.6127 0.0000 0.0000 21974.6779 -26981.6898 310.5353 -48956.3676 -26813.3919 311.1496 -115.4938 -68.3454 312199.9178 16.6327 16.8576 LDB: ============= START OF LOAD BALANCING ============== 8990.94 LDB: ============== END OF LOAD BALANCING =============== 8990.94 LDB: =============== DONE WITH MIGRATION ================ 8990.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8991.3 LDB: Largest compute 136 load 0.037124 is 12.4% of average load 0.300076 LDB: Average compute 0.011310 is 3.8% of average load 0.300076 LDB: TIME 8991.3 LOAD: AVG 0.300076 MAX 0.324443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 8991.3 LOAD: AVG 0.300076 MAX 0.324443 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 8991.31 LOAD: AVG 0.300076 MAX 0.317865 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 8991.31 LDB: =============== DONE WITH MIGRATION ================ 8991.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 42164000 -41.1536 -455.496 -322.271 -455.496 -246.012 112.972 -322.271 112.972 170.377 GPRESSURE: 42164000 -2.59947 -478.573 -196.481 -497.483 -297.609 -19.4256 -372.969 -42.7714 273.98 PRESSAVG: 42164000 -26.8625 -26.6681 48.4171 -26.6681 38.2756 15.1 48.4171 15.1 -24.4611 GPRESSAVG: 42164000 -25.8295 -29.1644 50.3807 -26.6658 38.4926 12.768 48.1195 14.5958 -24.9975 TIMING: 42164000 CPU: 8991.67, 0.00896964/step Wall: 8991.67, 0.00896964/step, 19.5239 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42164000 1857.1051 10544.1946 6877.1295 76.1121 -67559.0018 -591.0156 0.0000 0.0000 21890.5038 -26904.9723 309.3458 -48795.4761 -26731.4853 311.9569 -38.9294 -8.7430 311710.6941 -4.3493 -4.1114 PRESSURE: 42164500 -207.748 207.457 -98.0314 207.457 -214.861 381.57 -98.0314 381.57 -63.2371 GPRESSURE: 42164500 -213.643 235.649 -208.626 27.8632 -126.873 274.818 -122.075 194.336 -6.09557 PRESSAVG: 42164500 15.0198 23.5102 -50.0458 23.5102 -3.67211 41.1088 -50.0458 41.1088 16.8608 GPRESSAVG: 42164500 15.4093 22.1654 -52.7879 23.1094 -4.095 40.4762 -50.1719 39.7203 16.9692 TIMING: 42164500 CPU: 8996.13, 0.00892288/step Wall: 8996.13, 0.00892288/step, 19.4209 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42164500 1870.4643 10295.4605 6893.4491 85.4754 -67590.6107 -726.8183 0.0000 0.0000 22009.4297 -27163.1500 311.0264 -49172.5798 -26992.0827 311.1741 -161.9488 -115.5372 310653.0358 9.4028 9.4278 WRITING COORDINATES TO DCD FILE AT STEP 42165000 WRITING COORDINATES TO RESTART FILE AT STEP 42165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42165000 279.962 17.2501 264.309 17.2501 -151.335 -196.166 264.309 -196.166 322.065 GPRESSURE: 42165000 388.293 -155.914 149.962 38.7257 -152.995 -61.6864 113.506 -273.138 276.669 PRESSAVG: 42165000 83.9846 -75.5224 23.2842 -75.5224 -38.4506 29.0208 23.2842 29.0208 11.0748 GPRESSAVG: 42165000 83.5691 -76.1475 22.5326 -76.9825 -36.931 31.7755 22.3716 27.98 13.5574 TIMING: 42165000 CPU: 9000.63, 0.008993/step Wall: 9000.63, 0.008993/step, 19.5723 hours remaining, 3689.937500 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: 42165000 1885.5154 10371.5502 6894.2582 89.8684 -68041.6154 -451.7082 0.0000 0.0000 21976.7512 -27275.3803 310.5646 -49252.1315 -27106.6316 310.3934 150.2306 170.6555 310004.8232 18.8696 20.0652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42165000 LDB: ============= START OF LOAD BALANCING ============== 9005.28 LDB: ============== END OF LOAD BALANCING =============== 9005.28 LDB: =============== DONE WITH MIGRATION ================ 9005.28 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9005.64 LDB: Largest compute 2616 load 0.038552 is 12.8% of average load 0.301605 LDB: Average compute 0.011354 is 3.8% of average load 0.301605 LDB: TIME 9005.64 LOAD: AVG 0.301605 MAX 0.32742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9005.64 LOAD: AVG 0.301605 MAX 0.32742 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9005.64 LOAD: AVG 0.301605 MAX 0.319648 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9005.65 LDB: =============== DONE WITH MIGRATION ================ 9005.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 42165500 -167.67 58.9942 24.3774 58.9942 -452.736 -62.1019 24.3774 -62.1019 252.49 GPRESSURE: 42165500 -99.1106 175.773 18.4539 69.6755 -355.57 -139.169 39.0559 -97.5237 170.726 PRESSAVG: 42165500 1.60442 -48.464 -26.4725 -48.464 3.67727 -80.0944 -26.4725 -80.0944 -14.3197 GPRESSAVG: 42165500 1.41033 -47.5029 -26.9579 -48.7751 3.29004 -81.8066 -26.8257 -80.682 -16.0685 TIMING: 42165500 CPU: 9005.15, 0.00902891/step Wall: 9005.15, 0.00902891/step, 19.6492 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42165500 1861.9679 10291.7076 6868.4604 76.1885 -67823.2990 -654.8552 0.0000 0.0000 21728.0133 -27651.8166 307.0495 -49379.8298 -27485.7879 308.3611 -122.6383 -94.6516 311162.4883 -3.0127 -3.7894 PRESSURE: 42166000 381.296 -75.2896 -122.646 -75.2896 -344.95 -292.836 -122.646 -292.836 743.506 GPRESSURE: 42166000 329.563 -230.107 -33.4355 -55.6699 -236.376 -200.828 -127.043 -262.122 712.926 PRESSAVG: 42166000 57.1254 -45.5827 -65.9763 -45.5827 -84.6785 -27.4046 -65.9763 -27.4046 21.31 GPRESSAVG: 42166000 53.4546 -46.2038 -65.5589 -44.9462 -82.8664 -29.042 -66.3675 -27.3135 19.3744 TIMING: 42166000 CPU: 9009.66, 0.00902829/step Wall: 9009.66, 0.0090283/step, 19.6466 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42166000 1826.9786 10240.9248 6864.9847 67.2713 -67833.3991 -525.4476 0.0000 0.0000 22058.4396 -27300.2476 311.7189 -49358.6872 -27130.8839 309.4044 259.9509 268.7042 310972.4315 -2.0810 -3.3458 PRESSURE: 42166500 734.333 61.6692 287.411 61.6692 -184.287 -153.13 287.411 -153.13 396.04 GPRESSURE: 42166500 701.609 254.373 270.773 149.554 -173.925 -139.136 406.049 -223.65 429.441 PRESSAVG: 42166500 0.62129 -48.8396 60.3116 -48.8396 0.0903569 5.90138 60.3116 5.90138 -19.2197 GPRESSAVG: 42166500 1.10558 -47.197 60.6316 -48.7909 1.10224 6.3948 58.394 6.86464 -17.6232 TIMING: 42166500 CPU: 9014.16, 0.00899765/step Wall: 9014.16, 0.00899764/step, 19.5786 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42166500 1821.3497 10459.6722 6904.7238 84.8351 -67775.6108 -688.4429 0.0000 0.0000 22093.0317 -27100.4412 312.2078 -49193.4729 -26937.7985 310.6053 315.3623 319.0417 311097.8698 -6.1693 -5.1384 LDB: ============= START OF LOAD BALANCING ============== 9019.71 LDB: ============== END OF LOAD BALANCING =============== 9019.71 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9019.72 LDB: ============= START OF LOAD BALANCING ============== 9020.07 LDB: Largest compute 2539 load 0.036756 is 12.2% of average load 0.300449 LDB: Average compute 0.011288 is 3.8% of average load 0.300449 LDB: TIME 9020.08 LOAD: AVG 0.300449 MAX 0.320351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9020.08 LOAD: AVG 0.300449 MAX 0.320351 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9020.08 LOAD: AVG 0.300449 MAX 0.317433 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9020.08 LDB: =============== DONE WITH MIGRATION ================ 9020.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 42167000 136.515 -75.9785 111.349 -75.9785 84.3258 -742.1 111.349 -742.1 77.3326 GPRESSURE: 42167000 135.924 63.1136 9.92152 -197.808 28.7927 -485.531 7.17449 -783.218 199.816 PRESSAVG: 42167000 1.52558 2.92805 6.78987 2.92805 9.78283 -60.0472 6.78987 -60.0472 16.396 GPRESSAVG: 42167000 1.48679 6.30467 8.8846 2.42478 9.80726 -57.117 8.45276 -61.5056 18.069 TIMING: 42167000 CPU: 9018.67, 0.00903139/step Wall: 9018.67, 0.00903139/step, 19.6508 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42167000 1955.4766 10330.4853 6867.4143 90.9329 -67917.6273 -347.8672 0.0000 0.0000 21981.1813 -27040.0041 310.6272 -49021.1854 -26868.4312 311.3862 99.3912 121.5111 311071.0488 9.2348 9.7877 PRESSURE: 42167500 -63.5388 -189.36 70.1858 -189.36 -195.755 -61.7197 70.1858 -61.7197 -114.519 GPRESSURE: 42167500 -216.948 -335.492 141.23 -227.166 -146.957 -5.90385 184.535 -48.1785 30.845 PRESSAVG: 42167500 74.7554 -21.1742 31.1986 -21.1742 38.6593 -52.2546 31.1986 -52.2546 11.5165 GPRESSAVG: 42167500 76.0071 -23.9174 31.1363 -19.4601 37.6165 -52.5177 30.7963 -54.0377 11.622 TIMING: 42167500 CPU: 9023.17, 0.00899641/step Wall: 9023.17, 0.00899641/step, 19.5734 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42167500 1871.6336 10321.4055 6913.4154 82.5210 -67741.0011 -662.7665 0.0000 0.0000 21812.0979 -27402.6941 308.2378 -49214.7920 -27235.8930 310.4027 -124.6043 -111.0200 310579.3279 41.6437 41.7485 PRESSURE: 42168000 -85.9005 -263.647 404.561 -263.647 -451.042 -168.996 404.561 -168.996 -585.582 GPRESSURE: 42168000 0.573096 -174.791 484.01 -455.228 -425.489 -156.207 356.402 -80.2562 -603.991 PRESSAVG: 42168000 29.4252 4.99936 92.2664 4.99936 -29.8766 -46.3274 92.2664 -46.3274 20.8804 GPRESSAVG: 42168000 31.2812 7.44892 92.0679 3.11529 -33.0805 -48.1916 88.8382 -49.0954 20.2643 TIMING: 42168000 CPU: 9027.67, 0.00899747/step Wall: 9027.67, 0.00899746/step, 19.5745 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42168000 1947.9032 10405.0161 6848.5518 75.1981 -67935.4018 -562.4571 0.0000 0.0000 21953.5034 -27267.6863 310.2360 -49221.1898 -27103.4825 309.8218 -374.1748 -342.9690 310937.5724 6.8097 6.1550 PRESSURE: 42168500 -234.039 77.1089 -210.077 77.1089 18.8988 -45.604 -210.077 -45.604 257.677 GPRESSURE: 42168500 -214.736 204.841 -127.484 59.8736 -42.9732 202.06 -228.761 -117.651 306.458 PRESSAVG: 42168500 -15.277 -36.739 -23.23 -36.739 -27.6554 -60.4153 -23.23 -60.4153 40.0682 GPRESSAVG: 42168500 -15.3043 -36.2856 -23.9978 -34.9954 -28.4789 -59.4747 -21.2692 -59.5445 39.5095 TIMING: 42168500 CPU: 9032.13, 0.00892649/step Wall: 9032.13, 0.00892649/step, 19.4188 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42168500 1810.7440 10397.4941 6856.1162 83.7567 -67505.4707 -771.9690 0.0000 0.0000 21882.7450 -27246.5837 309.2361 -49129.3287 -27077.7247 310.1248 14.1790 16.2495 312182.9761 -0.9547 -1.4246 LDB: ============= START OF LOAD BALANCING ============== 9034.08 LDB: ============== END OF LOAD BALANCING =============== 9034.08 LDB: =============== DONE WITH MIGRATION ================ 9034.08 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9034.44 LDB: Largest compute 136 load 0.037234 is 12.4% of average load 0.300734 LDB: Average compute 0.011326 is 3.8% of average load 0.300734 LDB: TIME 9034.45 LOAD: AVG 0.300734 MAX 0.321655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9034.45 LOAD: AVG 0.300734 MAX 0.321655 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9034.45 LOAD: AVG 0.300734 MAX 0.318589 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9034.45 LDB: =============== DONE WITH MIGRATION ================ 9034.45 Info: useSync: 1 useProxySync: 0 PRESSURE: 42169000 -739.522 -144.283 -128.811 -144.283 568.163 -327.232 -128.811 -327.232 116.261 GPRESSURE: 42169000 -480.941 -114.791 -166.465 -73.695 368.873 -296.866 -134.61 -212.205 127.078 PRESSAVG: 42169000 -1.77688 -77.5301 47.0593 -77.5301 40.2871 1.62635 47.0593 1.62635 0.792074 GPRESSAVG: 42169000 -1.38298 -76.2173 49.0706 -77.3075 40.169 1.84163 46.973 1.8233 1.73913 TIMING: 42169000 CPU: 9036.61, 0.00895713/step Wall: 9036.61, 0.00895713/step, 19.4842 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42169000 1866.4987 10361.6470 6841.5981 86.6811 -67776.6437 -558.7979 0.0000 0.0000 22007.3568 -27171.6600 310.9971 -49179.0168 -27009.0591 310.0908 -18.3657 5.0032 312029.7152 13.1008 13.5084 PRESSURE: 42169500 -382.76 -202.876 -267.921 -202.876 -501.104 -152.134 -267.921 -152.134 -270.47 GPRESSURE: 42169500 -213.793 -437.157 -256.306 -148.89 -504.747 -132.436 -58.7828 -126.684 -434.359 PRESSAVG: 42169500 15.1364 -25.7783 -29.044 -25.7783 23.1273 -42.4334 -29.044 -42.4334 10.2099 GPRESSAVG: 42169500 16.5835 -25.6021 -28.531 -25.1026 25.3494 -41.5985 -28.2454 -41.8803 9.24215 TIMING: 42169500 CPU: 9041.08, 0.00892863/step Wall: 9041.08, 0.00892863/step, 19.421 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42169500 1869.2059 10399.4096 6830.8568 80.0167 -67568.9634 -808.3296 0.0000 0.0000 21928.5463 -27269.2577 309.8834 -49197.8040 -27090.9137 310.2750 -384.7779 -384.3000 310095.8557 16.1579 17.0584 WRITING COORDINATES TO DCD FILE AT STEP 42170000 WRITING COORDINATES TO RESTART FILE AT STEP 42170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42170000 611.696 91.0051 429.851 91.0051 142.636 -69.9092 429.851 -69.9092 227.017 GPRESSURE: 42170000 557.349 -29.4829 377.829 63.3539 246.464 73.6471 511.397 11.6191 206.622 PRESSAVG: 42170000 -23.6802 35.8007 26.3822 35.8007 49.2982 37.0032 26.3822 37.0032 -1.65333 GPRESSAVG: 42170000 -21.5889 37.9712 23.5661 33.9565 49.2975 36.941 27.0579 36.4848 -2.12305 TIMING: 42170000 CPU: 9045.58, 0.00900942/step Wall: 9045.58, 0.00900942/step, 19.5955 hours remaining, 3689.937500 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: 42170000 1866.7731 10317.6900 6823.2673 78.3149 -67936.5346 -417.6591 0.0000 0.0000 21798.4219 -27469.7266 308.0445 -49268.1484 -27295.3288 309.1161 327.1161 336.8119 311037.0658 7.9882 8.5285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42170000 LDB: ============= START OF LOAD BALANCING ============== 9048.42 LDB: ============== END OF LOAD BALANCING =============== 9048.42 LDB: =============== DONE WITH MIGRATION ================ 9048.42 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9048.79 LDB: Largest compute 111 load 0.037809 is 12.5% of average load 0.302003 LDB: Average compute 0.011345 is 3.8% of average load 0.302003 LDB: TIME 9048.79 LOAD: AVG 0.302003 MAX 0.324288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9048.79 LOAD: AVG 0.302003 MAX 0.324288 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9048.79 LOAD: AVG 0.302003 MAX 0.320086 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9048.8 LDB: =============== DONE WITH MIGRATION ================ 9048.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42170500 -473.783 254.281 323.24 254.281 470.497 -268.56 323.24 -268.56 460.046 GPRESSURE: 42170500 -318.678 175.447 423.187 397.017 651.553 -225.682 468.499 -300.917 196.411 PRESSAVG: 42170500 27.3366 -19.2329 -9.82158 -19.2329 5.38345 2.12458 -9.82158 2.12458 22.7047 GPRESSAVG: 42170500 26.4343 -19.3272 -9.64862 -18.5655 4.82797 4.0931 -9.38906 2.65321 22.7946 TIMING: 42170500 CPU: 9050.06, 0.00895945/step Wall: 9050.06, 0.00895945/step, 19.4856 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42170500 1899.0494 10213.8234 6905.8457 95.3811 -67975.2123 -458.7083 0.0000 0.0000 21881.2952 -27438.5258 309.2156 -49319.8210 -27261.9149 309.0863 152.2534 176.4287 310330.4994 18.4749 18.0190 PRESSURE: 42171000 -68.4532 -219.548 -486.861 -219.548 -63.5668 137.087 -486.861 137.087 -493.459 GPRESSURE: 42171000 -95.1122 -359.955 -489.143 -188.879 -65.6926 17.3566 -403.282 -5.93845 -448.313 PRESSAVG: 42171000 -46.7964 -26.3542 -40.6776 -26.3542 45.4961 -65.2653 -40.6776 -65.2653 -20.5475 GPRESSAVG: 42171000 -49.004 -25.3036 -42.1758 -27.337 43.9677 -66.2172 -39.8647 -66.1248 -21.9669 TIMING: 42171000 CPU: 9054.51, 0.00888687/step Wall: 9054.51, 0.00888687/step, 19.3265 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42171000 1875.0994 10350.6793 6878.7363 70.1878 -67934.1788 -503.3623 0.0000 0.0000 21732.2930 -27530.5454 307.1100 -49262.8384 -27370.4344 308.2870 -208.4931 -203.0391 311585.2310 -7.2826 -9.0011 PRESSURE: 42171500 46.308 240.469 445.709 240.469 -524.528 -267.432 445.709 -267.432 -389.169 GPRESSURE: 42171500 -127.389 87.446 546.564 227.676 -295.968 -242.704 359.79 -127.946 -408.164 PRESSAVG: 42171500 -33.6967 -22.9052 20.2122 -22.9052 66.7362 20.1789 20.2122 20.1789 -16.3362 GPRESSAVG: 42171500 -34.6373 -22.4626 21.2986 -21.163 68.7992 18.3205 19.8553 20.8248 -16.9737 TIMING: 42171500 CPU: 9058.99, 0.00896965/step Wall: 9058.99, 0.00896965/step, 19.5053 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42171500 1845.1666 10334.6645 6852.8501 68.3168 -67716.3453 -659.2939 0.0000 0.0000 21885.0476 -27389.5935 309.2687 -49274.6411 -27212.1225 308.2694 -289.1298 -277.1735 310736.6809 5.5678 5.7294 LDB: ============= START OF LOAD BALANCING ============== 9062.73 LDB: ============== END OF LOAD BALANCING =============== 9062.73 LDB: =============== DONE WITH MIGRATION ================ 9062.73 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9063.09 LDB: Largest compute 136 load 0.037364 is 12.3% of average load 0.303164 LDB: Average compute 0.011357 is 3.7% of average load 0.303164 LDB: TIME 9063.1 LOAD: AVG 0.303164 MAX 0.333582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9063.1 LOAD: AVG 0.303164 MAX 0.333582 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9063.1 LOAD: AVG 0.303164 MAX 0.321141 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9063.1 LDB: =============== DONE WITH MIGRATION ================ 9063.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 42172000 -374.68 67.7434 -112.434 67.7434 -0.331839 -147.707 -112.434 -147.707 -7.70204 GPRESSURE: 42172000 -346.24 114.642 -164.289 24.4886 1.66609 -227.717 142.585 -268.249 0.351428 PRESSAVG: 42172000 43.0986 -15.4268 8.38638 -15.4268 -13.2548 -22.5966 8.38638 -22.5966 -4.50026 GPRESSAVG: 42172000 41.8805 -15.6616 8.50665 -15.0836 -15.5054 -22.7809 11.3686 -23.2139 -3.82023 TIMING: 42172000 CPU: 9063.5, 0.00901155/step Wall: 9063.5, 0.00901155/step, 19.5951 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42172000 1897.6591 10316.2396 6870.9709 91.9805 -67647.7159 -795.2718 0.0000 0.0000 21837.6195 -27428.5180 308.5984 -49266.1376 -27256.8090 309.8616 -127.5714 -114.7409 310306.1430 8.4479 7.5183 PRESSURE: 42172500 274.208 27.4545 72.9489 27.4545 316.999 -100.471 72.9489 -100.471 -13.4846 GPRESSURE: 42172500 295.217 -1.34241 151.641 -48.5341 285.469 -169.57 29.8111 -326.3 19.4844 PRESSAVG: 42172500 30.5076 -41.5235 26.7668 -41.5235 -9.50891 7.71302 26.7668 7.71302 -17.3815 GPRESSAVG: 42172500 32.0728 -40.2817 25.7476 -36.9773 -9.93299 7.21537 25.375 7.32108 -18.3603 TIMING: 42172500 CPU: 9068.04, 0.00908961/step Wall: 9068.04, 0.00908961/step, 19.7636 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42172500 1858.8846 10348.5265 6909.6734 87.1017 -67950.3651 -452.5394 0.0000 0.0000 21791.8328 -27406.8854 307.9514 -49198.7182 -27233.5504 309.4676 192.5742 200.0569 309750.0221 1.2057 1.2598 PRESSURE: 42173000 330.531 8.74177 100.734 8.74177 -150.02 -74.7737 100.734 -74.7737 185.254 GPRESSURE: 42173000 224.422 74.7408 -42.9425 -190.445 220.157 -7.47996 217.997 -267.475 -28.0163 PRESSAVG: 42173000 -0.906565 18.9029 24.8381 18.9029 20.3645 -50.0057 24.8381 -50.0057 -0.909379 GPRESSAVG: 42173000 -2.37931 17.0545 25.5493 20.0543 20.1898 -48.803 26.216 -49.7135 -0.931125 TIMING: 42173000 CPU: 9072.59, 0.0091084/step Wall: 9072.59, 0.0091084/step, 19.8032 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42173000 1841.4221 10265.0625 6914.6970 95.5437 -67756.1860 -663.0550 0.0000 0.0000 21762.5369 -27539.9787 307.5374 -49302.5156 -27365.7438 308.3982 121.9216 138.8542 310713.7159 6.1828 5.6264 LDB: ============= START OF LOAD BALANCING ============== 9077.27 LDB: ============== END OF LOAD BALANCING =============== 9077.27 LDB: =============== DONE WITH MIGRATION ================ 9077.27 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9077.64 LDB: Largest compute 104 load 0.037684 is 12.5% of average load 0.301468 LDB: Average compute 0.011343 is 3.8% of average load 0.301468 LDB: TIME 9077.64 LOAD: AVG 0.301468 MAX 0.326934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9077.64 LOAD: AVG 0.301468 MAX 0.326934 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9077.64 LOAD: AVG 0.301468 MAX 0.319265 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9077.65 LDB: =============== DONE WITH MIGRATION ================ 9077.65 Info: useSync: 1 useProxySync: 0 PRESSURE: 42173500 -191.535 -266.906 -47.4246 -266.906 1116.27 127.258 -47.4246 127.258 664.262 GPRESSURE: 42173500 25.2648 -211.88 -73.1169 -472.024 940.974 120.083 -157.7 92.4317 674.102 PRESSAVG: 42173500 -41.0388 -68.2791 28.6695 -68.2791 16.5063 -26.8392 28.6695 -26.8392 8.67795 GPRESSAVG: 42173500 -39.469 -67.2507 28.9375 -70.3335 16.0402 -27.3054 30.9785 -29.1211 8.93526 TIMING: 42173500 CPU: 9077.14, 0.00909746/step Wall: 9077.14, 0.00909746/step, 19.7781 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42173500 1822.5563 10300.0958 6891.4777 77.3048 -67760.1869 -470.4999 0.0000 0.0000 21880.9939 -27258.2583 309.2114 -49139.2522 -27085.2859 309.1763 529.6672 546.7803 311420.6407 -5.2849 -4.8312 PRESSURE: 42174000 328.821 -0.0957462 -153.719 -0.0957462 38.3135 -176.041 -153.719 -176.041 -32.2796 GPRESSURE: 42174000 365.595 126.509 -161.037 -118.248 25.4172 -176.913 -19.2079 -278.28 17.1882 PRESSAVG: 42174000 10.4756 -80.6451 -30.4534 -80.6451 34.566 20.9477 -30.4534 20.9477 32.9352 GPRESSAVG: 42174000 12.0874 -78.4414 -31.4836 -78.187 34.5279 20.7109 -30.6844 23.4733 32.6657 TIMING: 42174000 CPU: 9081.64, 0.00898972/step Wall: 9081.64, 0.00898972/step, 19.5427 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42174000 1906.2818 10277.9510 6876.0447 85.4971 -67813.1510 -530.9516 0.0000 0.0000 22110.7708 -27087.5572 312.4585 -49198.3280 -26917.2118 311.4468 111.6183 136.0667 310140.2174 25.9923 26.4270 PRESSURE: 42174500 -125.651 -117.166 221.814 -117.166 -367.836 -223.192 221.814 -223.192 -323.636 GPRESSURE: 42174500 -49.544 -113.258 22.4535 -64.2539 -265.741 -124.896 306.119 -318.174 -489.072 PRESSAVG: 42174500 -19.8182 -65.3564 -42.4334 -65.3564 28.1232 -4.7473 -42.4334 -4.7473 -7.95877 GPRESSAVG: 42174500 -18.4437 -64.5411 -42.4772 -67.3077 30.2741 -4.66068 -44.4432 -4.42486 -9.39643 TIMING: 42174500 CPU: 9086.16, 0.0090455/step Wall: 9086.16, 0.0090455/step, 19.6627 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42174500 1843.2893 10322.2061 6934.6868 89.6140 -67718.9516 -639.9445 0.0000 0.0000 22059.2183 -27109.8816 311.7300 -49169.0999 -26935.1330 311.1199 -272.3742 -268.1190 310765.4472 0.1154 0.8113 LDB: ============= START OF LOAD BALANCING ============== 9091.72 LDB: ============== END OF LOAD BALANCING =============== 9091.72 LDB: =============== DONE WITH MIGRATION ================ 9091.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9092.08 LDB: Largest compute 100 load 0.037342 is 12.4% of average load 0.301736 LDB: Average compute 0.011414 is 3.8% of average load 0.301736 LDB: TIME 9092.08 LOAD: AVG 0.301736 MAX 0.330658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9092.09 LOAD: AVG 0.301736 MAX 0.330658 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9092.09 LOAD: AVG 0.301736 MAX 0.319785 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9092.09 LDB: =============== DONE WITH MIGRATION ================ 9092.09 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42175000 WRITING COORDINATES TO RESTART FILE AT STEP 42175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42175000 -116.562 -81.6422 160.787 -81.6422 -332.01 119.158 160.787 119.158 386.86 GPRESSURE: 42175000 -26.1845 -175.479 72.5672 -96.645 -343.146 279.82 149.67 216.283 291.2 PRESSAVG: 42175000 56.198 -12.7669 21.2951 -12.7669 16.5996 -8.1208 21.2951 -8.1208 17.3602 GPRESSAVG: 42175000 55.656 -13.6429 19.5238 -12.7352 18.0925 -6.84038 21.1745 -9.1058 16.5633 TIMING: 42175000 CPU: 9090.7, 0.0090798/step Wall: 9090.7, 0.0090798/step, 19.7359 hours remaining, 3689.937500 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: 42175000 1885.0621 10450.1238 6844.3145 72.7723 -67818.4706 -680.5281 0.0000 0.0000 22053.5349 -27193.1911 311.6496 -49246.7260 -27023.9038 310.5083 -20.5708 -26.0433 309019.6112 30.0526 30.1039 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42175000 PRESSURE: 42175500 -157.868 -51.704 -159.559 -51.704 -271.723 619.991 -159.559 619.991 -627.487 GPRESSURE: 42175500 -149.307 -61.6309 -17.3706 -46.3549 -352.973 712.908 -280.989 506.608 -569.948 PRESSAVG: 42175500 -43.7032 29.2998 -33.5474 29.2998 83.8518 14.4702 -33.5474 14.4702 -31.3061 GPRESSAVG: 42175500 -42.272 29.2052 -32.4628 29.0554 82.9017 16.9473 -32.519 15.5202 -33.6726 TIMING: 42175500 CPU: 9095.22, 0.00903776/step Wall: 9095.22, 0.00903777/step, 19.6433 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42175500 1871.7983 10393.5362 6856.9095 88.5172 -67704.0432 -676.7455 0.0000 0.0000 21991.4369 -27178.5906 310.7721 -49170.0276 -27001.0380 310.5286 -352.3595 -357.4092 310238.7602 2.9475 2.3191 PRESSURE: 42176000 59.6772 252.232 -127.714 252.232 -806.241 149.369 -127.714 149.369 -470.767 GPRESSURE: 42176000 32.219 161.512 -262.127 62.7153 -842.139 206.253 -87.9717 210.341 -406.253 PRESSAVG: 42176000 61.8154 -26.4698 50.9244 -26.4698 -78.0558 31.1461 50.9244 31.1461 9.56001 GPRESSAVG: 42176000 60.5439 -27.5403 49.9508 -26.9904 -77.3653 29.6732 50.1943 31.0861 9.16345 TIMING: 42176000 CPU: 9099.73, 0.0090274/step Wall: 9099.73, 0.0090274/step, 19.6195 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42176000 1879.6361 10452.7259 6854.3812 96.0985 -67728.3506 -745.9153 0.0000 0.0000 22054.1015 -27137.3228 311.6576 -49191.4243 -26963.8537 310.7273 -405.7771 -405.3910 311209.7608 -2.2268 -2.5526 PRESSURE: 42176500 -441.255 -74.8163 22.0663 -74.8163 -220.503 6.14865 22.0663 6.14865 -225.903 GPRESSURE: 42176500 -409.975 -71.3188 -38.0157 -190.237 -281.077 -25.606 -70.5485 -131.298 -170.053 PRESSAVG: 42176500 20.4557 9.58219 -26.1632 9.58219 -67.2441 1.30986 -26.1632 1.30986 31.5709 GPRESSAVG: 42176500 20.258 10.6364 -27.7361 11.5106 -69.1135 2.77088 -23.5278 -1.29889 33.039 TIMING: 42176500 CPU: 9104.26, 0.00906093/step Wall: 9104.26, 0.00906093/step, 19.6912 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42176500 1899.3516 10297.7784 6805.8089 81.9148 -67905.1690 -661.9883 0.0000 0.0000 21932.1165 -27550.1871 309.9338 -49482.3036 -27373.5740 310.3637 -295.8873 -287.0350 310033.2516 -5.0725 -5.2722 LDB: ============= START OF LOAD BALANCING ============== 9106.21 LDB: ============== END OF LOAD BALANCING =============== 9106.21 LDB: =============== DONE WITH MIGRATION ================ 9106.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9106.58 LDB: Largest compute 2735 load 0.038014 is 12.6% of average load 0.302262 LDB: Average compute 0.011391 is 3.8% of average load 0.302262 LDB: TIME 9106.58 LOAD: AVG 0.302262 MAX 0.325795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9106.58 LOAD: AVG 0.302262 MAX 0.325795 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9106.58 LOAD: AVG 0.302262 MAX 0.320377 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9106.59 LDB: =============== DONE WITH MIGRATION ================ 9106.59 Info: useSync: 1 useProxySync: 0 PRESSURE: 42177000 244.545 -508.485 160.238 -508.485 354.234 16.3755 160.238 16.3755 -747.26 GPRESSURE: 42177000 372.351 -347.709 107.678 -261.108 408.493 -42.4972 135.513 -123.64 -864.317 PRESSAVG: 42177000 -22.6261 -37.1975 -52.4507 -37.1975 14.0888 10.7284 -52.4507 10.7284 25.2538 GPRESSAVG: 42177000 -19.8121 -33.3352 -51.2761 -38.7729 13.4707 10.6269 -54.0082 11.0564 22.8799 TIMING: 42177000 CPU: 9108.78, 0.00903589/step Wall: 9108.78, 0.00903589/step, 19.6355 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42177000 1861.4096 10269.1727 6862.7810 90.1117 -67947.5960 -445.5709 0.0000 0.0000 22024.0761 -27285.6158 311.2333 -49309.6918 -27116.6886 309.8413 -49.4934 -27.8244 310851.2360 5.5721 5.5128 PRESSURE: 42177500 -257.761 -51.373 -236.547 -51.373 -86.4289 -396.568 -236.547 -396.568 -530.715 GPRESSURE: 42177500 -261.815 -97.2206 -123.141 -221.495 -105.348 -380.019 -199.201 -214.522 -411.289 PRESSAVG: 42177500 -10.6734 -61.3547 -7.19206 -61.3547 19.8113 -7.4962 -7.19206 -7.4962 5.7129 GPRESSAVG: 42177500 -10.3235 -64.8965 -7.8378 -59.6566 19.4792 -7.03931 -5.9807 -4.3262 4.07467 TIMING: 42177500 CPU: 9113.33, 0.00909683/step Wall: 9113.33, 0.00909683/step, 19.7666 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42177500 1869.0055 10333.9582 6875.3945 75.7653 -68040.0517 -555.1018 0.0000 0.0000 21978.2060 -27462.8240 310.5851 -49441.0300 -27284.5853 311.2235 -291.6352 -259.4838 310025.8363 4.9502 4.4101 PRESSURE: 42178000 -585.647 125.616 -37.669 125.616 73.3179 -191.139 -37.669 -191.139 451.988 GPRESSURE: 42178000 -589.648 134.476 35.386 -124.39 106.617 -113.586 -24.9745 -132.789 441.299 PRESSAVG: 42178000 70.0748 0.774395 -41.8608 0.774395 -1.53249 -17.9708 -41.8608 -17.9708 -9.913 GPRESSAVG: 42178000 69.4358 1.49629 -41.2963 0.943191 -2.13927 -15.9094 -40.6109 -17.152 -6.90909 TIMING: 42178000 CPU: 9117.9, 0.00913238/step Wall: 9117.9, 0.00913238/step, 19.8426 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42178000 1834.3977 10220.1935 6890.4615 78.7082 -67899.0007 -620.9135 0.0000 0.0000 21916.8410 -27579.3123 309.7179 -49496.1533 -27415.2733 310.0535 -20.1139 -13.9109 309060.8593 19.5431 20.1292 LDB: ============= START OF LOAD BALANCING ============== 9120.75 LDB: ============== END OF LOAD BALANCING =============== 9120.75 LDB: =============== DONE WITH MIGRATION ================ 9120.75 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9121.11 LDB: Largest compute 280 load 0.036753 is 12.2% of average load 0.302337 LDB: Average compute 0.011365 is 3.8% of average load 0.302337 LDB: TIME 9121.12 LOAD: AVG 0.302337 MAX 0.333331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9121.12 LOAD: AVG 0.302337 MAX 0.333331 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9121.12 LOAD: AVG 0.302337 MAX 0.320169 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9121.12 LDB: =============== DONE WITH MIGRATION ================ 9121.12 Info: useSync: 1 useProxySync: 0 PRESSURE: 42178500 -985.296 114.601 59.7187 114.601 -33.8439 -224.192 59.7187 -224.192 -419.449 GPRESSURE: 42178500 -802.598 100.183 125.538 74.8532 -46.5593 -130.332 209.066 -17.9044 -528.546 PRESSAVG: 42178500 -12.049 -18.0455 -4.50923 -18.0455 -48.6415 -65.5593 -4.50923 -65.5593 -12.2739 GPRESSAVG: 42178500 -11.3058 -18.8211 -5.49019 -14.9411 -46.8419 -66.0424 -4.81577 -64.1328 -13.6874 TIMING: 42178500 CPU: 9122.41, 0.00903289/step Wall: 9122.41, 0.00903289/step, 19.6252 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42178500 1855.0599 10364.2683 6869.1994 88.6789 -67590.3934 -756.1767 0.0000 0.0000 21878.1450 -27291.2186 309.1711 -49169.3636 -27118.5101 308.8343 -479.5296 -459.2345 311107.1930 -24.3215 -23.9450 PRESSURE: 42179000 -338.815 -138.325 217.389 -138.325 -321.671 202.304 217.389 202.304 241.471 GPRESSURE: 42179000 -331.008 -71.0621 246.393 -304.17 -268.574 206.301 201.345 64.5128 296.035 PRESSAVG: 42179000 -34.1618 7.43042 6.16883 7.43042 59.4217 49.8529 6.16883 49.8529 31.7605 GPRESSAVG: 42179000 -33.7733 6.54893 4.57339 6.56286 57.1444 49.4934 6.66206 48.6663 32.0606 TIMING: 42179000 CPU: 9126.95, 0.00906675/step Wall: 9126.95, 0.00906675/step, 19.6975 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42179000 1873.2514 10253.5565 6908.8417 88.3188 -67654.3715 -675.0387 0.0000 0.0000 21980.5425 -27224.8992 310.6181 -49205.4417 -27055.4309 309.8805 -139.6716 -101.1819 309872.3276 19.0068 18.4772 PRESSURE: 42179500 246.083 -61.4839 153.454 -61.4839 -409.189 -342.778 153.454 -342.778 -697.108 GPRESSURE: 42179500 263.61 -187.919 42.2736 -79.5817 -361.262 -351.289 -10.7866 -442.377 -667.844 PRESSAVG: 42179500 2.08845 -21.7593 87.1953 -21.7593 -47.7253 -37.2781 87.1953 -37.2781 12.5597 GPRESSAVG: 42179500 3.10222 -20.2602 85.9332 -20.0536 -47.0984 -37.756 84.4442 -36.8002 13.936 TIMING: 42179500 CPU: 9131.42, 0.00893815/step Wall: 9131.42, 0.00893815/step, 19.4169 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42179500 1867.7777 10295.8532 6912.1224 80.9475 -67440.0874 -855.6600 0.0000 0.0000 22019.6292 -27119.4175 311.1705 -49139.0466 -26942.9741 311.2935 -286.7379 -255.1654 311235.0710 -11.0257 -10.0200 LDB: ============= START OF LOAD BALANCING ============== 9135.17 LDB: ============== END OF LOAD BALANCING =============== 9135.17 LDB: =============== DONE WITH MIGRATION ================ 9135.17 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9135.53 LDB: Largest compute 2513 load 0.036785 is 12.2% of average load 0.301391 LDB: Average compute 0.011363 is 3.8% of average load 0.301391 LDB: TIME 9135.54 LOAD: AVG 0.301391 MAX 0.323907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9135.54 LOAD: AVG 0.301391 MAX 0.323907 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9135.54 LOAD: AVG 0.301391 MAX 0.318336 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9135.54 LDB: =============== DONE WITH MIGRATION ================ 9135.54 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42180000 WRITING COORDINATES TO RESTART FILE AT STEP 42180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42180000 13.2966 -111.688 60.9701 -111.688 -175.479 -157.831 60.9701 -157.831 288.473 GPRESSURE: 42180000 144.944 -116.522 -221.477 -304.683 -157.714 -26.3376 38.5973 -311.139 216.926 PRESSAVG: 42180000 22.249 -44.7439 33.286 -44.7439 10.2086 -52.5834 33.286 -52.5834 -18.6128 GPRESSAVG: 42180000 22.7519 -46.253 34.1616 -48.6018 10.0593 -54.2357 33.0397 -53.9783 -17.0131 TIMING: 42180000 CPU: 9136, 0.00916015/step Wall: 9136, 0.00916015/step, 19.8979 hours remaining, 3689.937500 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: 42180000 1874.2835 10336.5979 6889.6540 73.9666 -67348.6826 -747.1679 0.0000 0.0000 22051.7934 -26869.5550 311.6250 -48921.3484 -26690.5193 311.2002 42.0967 68.0522 311076.9528 4.6149 5.2660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42180000 PRESSURE: 42180500 236.053 -38.3814 303.354 -38.3814 63.0292 314.128 303.354 314.128 -243.574 GPRESSURE: 42180500 199.65 18.1351 168.705 -96.5017 -55.8887 156.3 327.861 288.552 -89.5578 PRESSAVG: 42180500 25.3912 -24.4987 -43.9235 -24.4987 -15.8203 13.9369 -43.9235 13.9369 8.96572 GPRESSAVG: 42180500 22.8846 -22.8208 -43.9352 -23.3631 -16.8768 15.0413 -44.3515 13.5237 9.29563 TIMING: 42180500 CPU: 9140.51, 0.00903155/step Wall: 9140.51, 0.00903155/step, 19.6173 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42180500 1895.5535 10315.5606 6900.5964 90.2505 -68171.5115 -327.4215 0.0000 0.0000 22063.1270 -27233.8451 311.7852 -49296.9721 -27057.7333 312.1170 18.5028 18.0680 310197.0984 6.1789 5.1011 PRESSURE: 42181000 -466.205 -90.3681 244.299 -90.3681 -632.889 8.07498 244.299 8.07498 -142.916 GPRESSURE: 42181000 -330.166 56.9754 137.915 -67.3437 -727.254 71.4095 118.612 -41.2895 -126.01 PRESSAVG: 42181000 5.18755 -66.6959 -31.7535 -66.6959 -14.6025 -20.7674 -31.7535 -20.7674 6.1546 GPRESSAVG: 42181000 6.75458 -67.0838 -32.1251 -66.9507 -15.5274 -20.0765 -30.4692 -21.4504 6.76725 TIMING: 42181000 CPU: 9145, 0.00897713/step Wall: 9145, 0.00897713/step, 19.4978 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42181000 1920.8123 10352.4699 6854.1643 82.7349 -67595.2401 -721.0409 0.0000 0.0000 21997.0534 -27109.0462 310.8515 -49106.0996 -26932.4149 310.6679 -414.0036 -394.4768 310395.4934 -1.0868 -0.6685 LDB: ============= START OF LOAD BALANCING ============== 9149.64 LDB: ============== END OF LOAD BALANCING =============== 9149.64 LDB: =============== DONE WITH MIGRATION ================ 9149.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9150.01 LDB: Largest compute 90 load 0.037371 is 12.4% of average load 0.301258 LDB: Average compute 0.011362 is 3.8% of average load 0.301258 LDB: TIME 9150.01 LOAD: AVG 0.301258 MAX 0.32611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9150.01 LOAD: AVG 0.301258 MAX 0.32611 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9150.01 LOAD: AVG 0.301258 MAX 0.319151 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9150.02 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9150.02 PRESSURE: 42181500 65.7574 32.9373 585.502 32.9373 -312.959 241.717 585.502 241.717 -6.76333 GPRESSURE: 42181500 2.2248 -24.4271 575.258 -71.4738 -119.674 -37.2769 346.16 278.679 -67.9736 PRESSAVG: 42181500 -45.2086 13.4644 -22.7553 13.4644 13.4858 -6.43842 -22.7553 -6.43842 -0.290473 GPRESSAVG: 42181500 -44.8206 11.933 -23.5192 12.4334 13.7492 -6.16036 -22.2738 -6.5943 1.28088 TIMING: 42181500 CPU: 9149.51, 0.00902758/step Wall: 9149.51, 0.00902758/step, 19.6061 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42181500 1833.1236 10443.6315 6860.5510 74.3524 -67671.3045 -764.7626 0.0000 0.0000 21998.8963 -27225.5123 310.8775 -49224.4086 -27047.5587 310.5928 -84.6550 -61.8076 310374.2786 -10.6711 -9.9302 PRESSURE: 42182000 -186.217 -429.832 -443.262 -429.832 364.28 18.1857 -443.262 18.1857 -485.838 GPRESSURE: 42182000 -211.139 -454.438 -498.465 -318.265 364.712 10.7872 -257.44 31.0571 -364.206 PRESSAVG: 42182000 14.175 -28.8985 -38.8386 -28.8985 49.1 -32.3801 -38.8386 -32.3801 23.5648 GPRESSAVG: 42182000 13.2907 -31.4278 -35.7601 -27.7863 49.5672 -32.6963 -38.1939 -29.1839 21.9807 TIMING: 42182000 CPU: 9154, 0.00897789/step Wall: 9154, 0.00897789/step, 19.497 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42182000 1891.1414 10362.0211 6815.2572 92.1703 -67820.5933 -604.0579 0.0000 0.0000 22016.9789 -27247.0822 311.1330 -49264.0612 -27079.6203 310.8205 -102.5916 -70.2110 311289.2439 28.9466 28.2795 PRESSURE: 42182500 -649.891 -109.578 -143.85 -109.578 -406.248 -512.485 -143.85 -512.485 257.486 GPRESSURE: 42182500 -426.291 14.124 -191.695 -16.2937 -369.11 -428.536 116.01 -611.544 62.8912 PRESSAVG: 42182500 59.442 4.43704 -57.7798 4.43704 -23.0659 -23.5442 -57.7798 -23.5442 46.4779 GPRESSAVG: 42182500 60.2072 5.97329 -58.5642 3.75393 -25.9139 -21.9217 -55.2889 -25.4104 46.1302 TIMING: 42182500 CPU: 9158.53, 0.00906345/step Wall: 9158.53, 0.00906345/step, 19.6815 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42182500 1907.1213 10400.4983 6851.8503 91.6860 -67728.5664 -765.5668 0.0000 0.0000 21941.1491 -27301.8282 310.0615 -49242.9773 -27130.1969 310.5977 -266.2176 -244.1698 311344.3140 27.6180 26.8078 LDB: ============= START OF LOAD BALANCING ============== 9164.1 LDB: ============== END OF LOAD BALANCING =============== 9164.1 LDB: =============== DONE WITH MIGRATION ================ 9164.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9164.46 LDB: Largest compute 107 load 0.038053 is 12.6% of average load 0.300955 LDB: Average compute 0.011334 is 3.8% of average load 0.300955 LDB: TIME 9164.46 LOAD: AVG 0.300955 MAX 0.332229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9164.46 LOAD: AVG 0.300955 MAX 0.332229 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9164.46 LOAD: AVG 0.300955 MAX 0.318794 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9164.47 LDB: =============== DONE WITH MIGRATION ================ 9164.47 Info: useSync: 1 useProxySync: 0 PRESSURE: 42183000 172.153 138.109 336.26 138.109 -683.312 107.601 336.26 107.601 -166.633 GPRESSURE: 42183000 -6.34501 -22.3881 345.517 130.084 -438.595 165.756 151.113 -77.6786 -158.24 PRESSAVG: 42183000 31.2057 -63.3507 12.2014 -63.3507 -28.2069 -1.16524 12.2014 -1.16524 25.6557 GPRESSAVG: 42183000 30.2029 -65.6729 10.8716 -61.7458 -29.2816 -1.05253 11.5064 -2.54281 26.1977 TIMING: 42183000 CPU: 9163.06, 0.00905369/step Wall: 9163.06, 0.00905369/step, 19.6591 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42183000 1827.8468 10237.1581 6870.2937 86.0161 -67811.6199 -609.7963 0.0000 0.0000 22019.5070 -27380.5944 311.1688 -49400.1014 -27207.5479 310.3842 -225.9305 -201.0602 310991.6136 9.5515 9.0397 PRESSURE: 42183500 -503.518 -141.956 -228.057 -141.956 -51.1695 -261.771 -228.057 -261.771 35.0824 GPRESSURE: 42183500 -465.998 -298.895 -176.874 -28.9639 -69.355 -147.326 -237.603 -230.275 57.5887 PRESSAVG: 42183500 9.15915 20.735 -22.6375 20.735 48.3628 -64.4087 -22.6375 -64.4087 3.77529 GPRESSAVG: 42183500 7.16136 19.5906 -24.4897 20.9373 48.3391 -60.9434 -21.1001 -64.4607 4.20082 TIMING: 42183500 CPU: 9167.57, 0.00902161/step Wall: 9167.57, 0.00902161/step, 19.5882 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42183500 1888.5868 10313.8950 6891.7918 74.2204 -67938.7431 -619.0553 0.0000 0.0000 22113.9568 -27275.3476 312.5035 -49389.3044 -27106.3113 310.4213 -173.2018 -159.2548 311539.3445 20.4324 19.9004 PRESSURE: 42184000 -543.844 -101.998 -148.793 -101.998 396.339 69.3217 -148.793 69.3217 185.448 GPRESSURE: 42184000 -235.861 -40.4129 -126.972 -52.9581 186.442 55.1985 -138.499 -115.54 128.673 PRESSAVG: 42184000 -13.5102 -3.38517 -14.3452 -3.38517 44.5674 -21.5607 -14.3452 -21.5607 2.09836 GPRESSAVG: 42184000 -10.8589 -2.93824 -14.4977 -3.40136 45.6529 -21.6856 -16.9525 -22.665 2.2742 TIMING: 42184000 CPU: 9172.09, 0.00904554/step Wall: 9172.09, 0.00904554/step, 19.6389 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42184000 1849.8525 10304.2513 6840.3069 72.6395 -67620.4077 -812.9699 0.0000 0.0000 21826.8110 -27539.5164 308.4457 -49366.3274 -27364.0876 308.8138 12.6476 26.4181 310261.2159 11.0519 12.3561 PRESSURE: 42184500 401.142 -209.453 222.533 -209.453 -47.3763 180.052 222.533 180.052 -56.4399 GPRESSURE: 42184500 533.664 -100.442 217.174 -256.149 -120.338 163.555 32.9703 -13.9084 -74.8187 PRESSAVG: 42184500 -33.4557 -26.6667 24.818 -26.6667 41.1098 0.478759 24.818 0.478759 -24.8171 GPRESSAVG: 42184500 -32.3368 -26.4266 25.4327 -26.6837 42.2245 1.28647 25.139 1.46481 -24.4762 TIMING: 42184500 CPU: 9176.6, 0.00901161/step Wall: 9176.6, 0.00901161/step, 19.564 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42184500 1882.9883 10282.8958 6829.7781 78.2988 -67932.5599 -516.2432 0.0000 0.0000 21916.9827 -27457.8594 309.7199 -49374.8421 -27282.1924 309.0348 99.1087 112.8360 311244.5021 -5.7210 -4.8628 LDB: ============= START OF LOAD BALANCING ============== 9178.55 LDB: ============== END OF LOAD BALANCING =============== 9178.55 LDB: =============== DONE WITH MIGRATION ================ 9178.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9178.91 LDB: Largest compute 2521 load 0.037693 is 12.5% of average load 0.301248 LDB: Average compute 0.011340 is 3.8% of average load 0.301248 LDB: TIME 9178.91 LOAD: AVG 0.301248 MAX 0.323335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9178.92 LOAD: AVG 0.301248 MAX 0.323335 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9178.92 LOAD: AVG 0.301248 MAX 0.318986 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9178.92 LDB: =============== DONE WITH MIGRATION ================ 9178.92 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42185000 WRITING COORDINATES TO RESTART FILE AT STEP 42185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42185000 417.982 122.873 253.929 122.873 -270.91 30.877 253.929 30.877 -749.448 GPRESSURE: 42185000 491.44 -3.24457 215.947 68.0395 -324.291 44.0654 260.693 15.0661 -710.871 PRESSAVG: 42185000 -37.8726 18.1556 -22.1884 18.1556 26.5979 12.4615 -22.1884 12.4615 -13.0524 GPRESSAVG: 42185000 -37.1391 17.9009 -23.007 20.5244 27.469 12.731 -19.8083 9.98441 -12.5059 TIMING: 42185000 CPU: 9181.16, 0.00910899/step Wall: 9181.16, 0.00910899/step, 19.7741 hours remaining, 3689.937500 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: 42185000 1846.2077 10391.1818 6828.8027 74.7342 -67878.5056 -597.5280 0.0000 0.0000 21886.7057 -27448.4015 309.2921 -49335.1072 -27271.9046 309.4050 -200.7920 -181.2406 310499.5548 -8.1090 -7.3920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42185000 PRESSURE: 42185500 480.615 -64.7287 -148.001 -64.7287 168.35 -55.9385 -148.001 -55.9385 494.905 GPRESSURE: 42185500 366.619 -122.565 -311.927 72.3606 278.654 -52.3771 -253.958 -103.639 625.148 PRESSAVG: 42185500 -16.6066 57.5502 -28.856 57.5502 -14.2646 57.5679 -28.856 57.5679 24.6788 GPRESSAVG: 42185500 -17.0743 57.3272 -28.9769 56.9907 -15.6764 57.5406 -29.7122 57.6323 26.5119 TIMING: 42185500 CPU: 9185.67, 0.00903424/step Wall: 9185.67, 0.00903424/step, 19.6106 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42185500 1807.8471 10405.1166 6871.0274 69.9599 -67587.2982 -669.0430 0.0000 0.0000 21836.0943 -27266.2960 308.5769 -49102.3903 -27099.5048 310.2249 381.2898 423.4737 310245.9737 -2.0641 -2.0796 PRESSURE: 42186000 -490.826 119.629 -81.0586 119.629 -775.454 74.3535 -81.0586 74.3535 312.551 GPRESSURE: 42186000 -311.763 140.361 -100.665 -47.1997 -743.173 29.3378 17.0979 4.10032 171.823 PRESSAVG: 42186000 -19.4707 11.6744 -38.3979 11.6744 24.7968 20.815 -38.3979 20.815 0.869937 GPRESSAVG: 42186000 -19.9427 13.0993 -37.3934 11.8669 24.0214 24.1234 -35.8931 18.989 -1.04638 TIMING: 42186000 CPU: 9190.17, 0.00898692/step Wall: 9190.17, 0.00898692/step, 19.5066 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42186000 1858.3100 10297.5052 6900.6674 86.7410 -67571.8471 -750.0772 0.0000 0.0000 21900.7748 -27277.9259 309.4909 -49178.7007 -27106.8670 310.6126 -317.9094 -294.3712 309979.1657 2.0654 1.0108 LDB: ============= START OF LOAD BALANCING ============== 9193.01 LDB: ============== END OF LOAD BALANCING =============== 9193.01 LDB: =============== DONE WITH MIGRATION ================ 9193.01 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9193.37 LDB: Largest compute 2500 load 0.037401 is 12.4% of average load 0.301731 LDB: Average compute 0.011371 is 3.8% of average load 0.301731 LDB: TIME 9193.37 LOAD: AVG 0.301731 MAX 0.322026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9193.38 LOAD: AVG 0.301731 MAX 0.322026 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9193.38 LOAD: AVG 0.301731 MAX 0.31942 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9193.38 LDB: =============== DONE WITH MIGRATION ================ 9193.38 Info: useSync: 1 useProxySync: 0 PRESSURE: 42186500 637.093 -303.938 15.3661 -303.938 234.294 -109.229 15.3661 -109.229 787.805 GPRESSURE: 42186500 590.101 -168.836 -41.1886 -33.8251 338.221 -167.953 65.5599 -5.68651 808.397 PRESSAVG: 42186500 42.6994 -11.7877 25.5322 -11.7877 -18.0469 22.7921 25.5322 22.7921 2.85963 GPRESSAVG: 42186500 41.7099 -12.835 26.3591 -11.8151 -18.5272 22.2034 27.6978 23.5193 2.71076 TIMING: 42186500 CPU: 9194.65, 0.00896706/step Wall: 9194.65, 0.00896706/step, 19.4623 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42186500 1854.5863 10363.3709 6862.5679 82.1432 -67848.5194 -506.4975 0.0000 0.0000 22061.1199 -27131.2286 311.7568 -49192.3485 -26957.9223 310.7933 553.0642 578.9064 310357.3408 9.1707 8.6311 PRESSURE: 42187000 698.587 -212.943 -215.965 -212.943 -315.407 -27.7275 -215.965 -27.7275 254.641 GPRESSURE: 42187000 687.663 -144.115 -174.81 -177.238 -292.192 -91.1393 -98.706 -143.335 327.601 PRESSAVG: 42187000 -16.4222 -52.6417 9.64176 -52.6417 6.02638 50.7695 9.64176 50.7695 -18.5932 GPRESSAVG: 42187000 -17.3579 -51.4893 9.77863 -52.9015 7.47091 51.1602 8.01321 49.9941 -18.2791 TIMING: 42187000 CPU: 9199.17, 0.00904262/step Wall: 9199.17, 0.00904262/step, 19.625 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42187000 1837.4792 10334.3900 6898.2051 98.0985 -67642.4495 -597.8074 0.0000 0.0000 22186.1553 -26885.9287 313.5238 -49072.0840 -26714.0752 311.2874 212.6071 241.0239 310474.7310 -9.6630 -9.3887 PRESSURE: 42187500 51.2655 11.5567 -379.729 11.5567 -212.063 -133.079 -379.729 -133.079 540.497 GPRESSURE: 42187500 301.826 -42.3214 -260.207 31.6978 -302.107 -234.426 -171.734 -21.1728 421.324 PRESSAVG: 42187500 47.1381 -23.6431 -37.1943 -23.6431 -47.3906 62.765 -37.1943 62.765 -4.99825 GPRESSAVG: 42187500 47.3642 -25.0142 -37.7538 -24.9487 -46.1162 63.645 -38.5833 60.8256 -2.59484 TIMING: 42187500 CPU: 9203.72, 0.00909276/step Wall: 9203.72, 0.00909276/step, 19.7326 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42187500 1878.7769 10438.1279 6873.2827 75.5476 -67840.7036 -659.0641 0.0000 0.0000 22156.8810 -27077.1516 313.1101 -49234.0326 -26900.1962 312.4227 126.5665 140.3478 309378.6919 -1.7502 -0.4489 LDB: ============= START OF LOAD BALANCING ============== 9207.49 LDB: ============== END OF LOAD BALANCING =============== 9207.49 LDB: =============== DONE WITH MIGRATION ================ 9207.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9207.86 LDB: Largest compute 2616 load 0.037500 is 12.5% of average load 0.299944 LDB: Average compute 0.011305 is 3.8% of average load 0.299944 LDB: TIME 9207.86 LOAD: AVG 0.299944 MAX 0.324284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9207.86 LOAD: AVG 0.299944 MAX 0.324284 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9207.86 LOAD: AVG 0.299944 MAX 0.31779 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9207.87 LDB: =============== DONE WITH MIGRATION ================ 9207.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 42188000 -563.643 68.5372 301.675 68.5372 -121.829 -253.834 301.675 -253.834 -176.205 GPRESSURE: 42188000 -548.746 188.813 321.67 -29.8318 -83.8242 -113.573 157.714 -316.291 -156.338 PRESSAVG: 42188000 -6.24556 3.43315 54.0195 3.43315 -40.4632 17.8743 54.0195 17.8743 -41.4932 GPRESSAVG: 42188000 -6.61439 1.22869 52.1081 4.45459 -39.9581 18.2147 55.5401 19.316 -38.1141 TIMING: 42188000 CPU: 9208.26, 0.00907957/step Wall: 9208.26, 0.00907957/step, 19.7027 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42188000 1946.4138 10230.5588 6855.3097 70.3842 -67823.6087 -555.0702 0.0000 0.0000 21838.9894 -27437.0229 308.6178 -49276.0123 -27265.3838 310.1916 -287.2255 -262.9693 310758.8300 -29.4007 -28.2289 PRESSURE: 42188500 33.7049 91.126 416.933 91.126 274.773 625.484 416.933 625.484 -40.0375 GPRESSURE: 42188500 46.643 298.71 275.382 -5.91276 302.979 566.861 357.597 608.652 19.5119 PRESSAVG: 42188500 -15.7483 -35.0765 45.6993 -35.0765 -43.7676 65.9442 45.6993 65.9442 21.2329 GPRESSAVG: 42188500 -15.2818 -32.0376 47.3263 -36.3621 -41.7301 65.2903 44.4704 66.4952 20.9194 TIMING: 42188500 CPU: 9212.74, 0.00897034/step Wall: 9212.74, 0.00897034/step, 19.4644 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42188500 1884.8756 10231.7278 6784.8035 81.9721 -68062.0557 -435.7270 0.0000 0.0000 21734.2768 -27780.1268 307.1380 -49514.4036 -27606.7230 308.5345 89.4800 123.0448 310838.8101 -12.7610 -12.0309 PRESSURE: 42189000 325.026 -227.709 -228.056 -227.709 -513.913 -34.6831 -228.056 -34.6831 272.726 GPRESSURE: 42189000 376.179 -145.97 -194.431 -230.7 -461.869 17.4176 77.7589 19.9346 209.341 PRESSAVG: 42189000 -29.0568 -28.9377 96.2032 -28.9377 -13.9456 0.124453 96.2032 0.124453 -19.3595 GPRESSAVG: 42189000 -27.3896 -28.7714 96.5696 -31.5608 -14.3588 -2.26515 95.7911 0.110254 -18.8493 TIMING: 42189000 CPU: 9217.24, 0.00898959/step Wall: 9217.24, 0.00898959/step, 19.5049 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42189000 1890.4142 10340.5653 6833.1585 81.9402 -68057.1428 -461.7061 0.0000 0.0000 21904.3086 -27468.4621 309.5408 -49372.7707 -27297.0726 308.3082 27.9463 41.2171 310992.2817 -20.7873 -20.1992 LDB: ============= START OF LOAD BALANCING ============== 9221.85 LDB: ============== END OF LOAD BALANCING =============== 9221.85 LDB: =============== DONE WITH MIGRATION ================ 9221.85 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9222.21 LDB: Largest compute 2616 load 0.039402 is 13.1% of average load 0.301296 LDB: Average compute 0.011316 is 3.8% of average load 0.301296 LDB: TIME 9222.21 LOAD: AVG 0.301296 MAX 0.329825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9222.22 LOAD: AVG 0.301296 MAX 0.329825 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9222.22 LOAD: AVG 0.301296 MAX 0.318111 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9222.22 LDB: =============== DONE WITH MIGRATION ================ 9222.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 42189500 166.339 -77.7644 300.002 -77.7644 -2.71883 77.7991 300.002 77.7991 435.062 GPRESSURE: 42189500 240.402 -11.6262 200.74 -10.0177 -14.9987 239.795 415.888 307.032 454.392 PRESSAVG: 42189500 65.9206 -15.5825 90.1645 -15.5825 -47.6567 42.8982 90.1645 42.8982 -3.20609 GPRESSAVG: 42189500 65.8987 -13.6685 88.3215 -14.235 -50.2498 43.9365 90.0595 42.1764 -1.33803 TIMING: 42189500 CPU: 9221.7, 0.00893332/step Wall: 9221.7, 0.00893332/step, 19.3816 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42189500 1890.0965 10368.5571 6867.1871 72.5228 -67830.3653 -445.1547 0.0000 0.0000 21926.0008 -27151.1557 309.8474 -49077.1565 -26978.6273 309.9498 199.5606 226.5986 311407.8635 5.0193 4.7703 WRITING COORDINATES TO DCD FILE AT STEP 42190000 WRITING COORDINATES TO RESTART FILE AT STEP 42190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42190000 194.916 -472.781 -99.3167 -472.781 432.242 166.452 -99.3167 166.452 240.931 GPRESSURE: 42190000 285.538 -417.279 -175.334 -335.934 336.89 196.188 -120.574 314.609 265.255 PRESSAVG: 42190000 51.4353 -28.3124 33.479 -28.3124 -24.0908 -2.65515 33.479 -2.65515 -1.42834 GPRESSAVG: 42190000 52.8119 -29.4463 32.4872 -28.8728 -23.9116 -0.832293 32.2419 -5.76315 -1.36808 TIMING: 42190000 CPU: 9226.17, 0.00893877/step Wall: 9226.17, 0.00893877/step, 19.3922 hours remaining, 3689.937500 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: 42190000 1903.5914 10294.3628 6869.4655 86.9743 -67868.3363 -504.2276 0.0000 0.0000 22035.7704 -27182.3997 311.3986 -49218.1700 -27005.7737 311.8519 289.3632 295.8942 311066.9195 8.6387 9.1774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42190000 PRESSURE: 42190500 -53.4054 -341.198 197.794 -341.198 422.359 104.162 197.794 104.162 286.622 GPRESSURE: 42190500 -165.959 -342.678 266.924 -244.757 320.315 196.264 131.924 80.2628 465.018 PRESSAVG: 42190500 2.75786 -5.71473 53.4479 -5.71473 -40.0288 14.8672 53.4479 14.8672 -7.69195 GPRESSAVG: 42190500 2.48793 -7.32328 53.5077 -5.40921 -39.9788 12.3303 54.3218 17.423 -7.03866 TIMING: 42190500 CPU: 9230.68, 0.00901953/step Wall: 9230.68, 0.00901952/step, 19.5661 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42190500 1828.4977 10371.9948 6878.0645 70.7321 -67707.9977 -542.9482 0.0000 0.0000 22050.4135 -27051.2431 311.6055 -49101.6566 -26878.3875 310.8580 218.5254 206.4580 311901.3657 -14.9876 -14.8432 LDB: ============= START OF LOAD BALANCING ============== 9236.19 LDB: ============== END OF LOAD BALANCING =============== 9236.19 LDB: =============== DONE WITH MIGRATION ================ 9236.19 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9236.55 LDB: Largest compute 2616 load 0.038611 is 12.8% of average load 0.300924 LDB: Average compute 0.011344 is 3.8% of average load 0.300924 LDB: TIME 9236.55 LOAD: AVG 0.300924 MAX 0.323118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9236.56 LOAD: AVG 0.300924 MAX 0.323118 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9236.56 LOAD: AVG 0.300924 MAX 0.318542 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9236.56 LDB: =============== DONE WITH MIGRATION ================ 9236.56 Info: useSync: 1 useProxySync: 0 PRESSURE: 42191000 203.214 72.8125 -155.284 72.8125 348.847 98.3367 -155.284 98.3367 254.514 GPRESSURE: 42191000 169.942 104.683 -23.1437 45.9493 419.992 37.0114 -165.387 43.0925 309.407 PRESSAVG: 42191000 45.3283 -80.5152 44.8318 -80.5152 -31.1667 -5.93354 44.8318 -5.93354 42.2519 GPRESSAVG: 42191000 47.7513 -78.5886 44.8161 -80.1035 -32.625 -4.53742 45.5751 -10.6093 40.1835 TIMING: 42191000 CPU: 9235.15, 0.00894055/step Wall: 9235.15, 0.00894055/step, 19.3936 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42191000 1814.6351 10322.0714 6877.7886 74.0458 -67871.4110 -489.5548 0.0000 0.0000 21775.9549 -27496.4700 307.7270 -49272.4249 -27315.7578 310.0754 268.8582 299.7804 310600.0754 18.8045 18.4366 PRESSURE: 42191500 -71.7189 20.5201 -157.008 20.5201 277.356 -216.623 -157.008 -216.623 265.837 GPRESSURE: 42191500 -40.7686 -239.795 -82.1346 -197.789 400.577 -172.46 -66.8295 -217.155 187.298 PRESSAVG: 42191500 -21.5052 -63.6696 40.9828 -63.6696 -6.27917 -27.8984 40.9828 -27.8984 -14.8001 GPRESSAVG: 42191500 -20.688 -66.7503 43.9505 -60.6252 -5.58742 -26.2912 40.9084 -27.7069 -13.9259 TIMING: 42191500 CPU: 9239.62, 0.0089301/step Wall: 9239.62, 0.0089301/step, 19.3696 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42191500 1882.7389 10391.1685 6840.1811 86.1176 -67671.3568 -566.6887 0.0000 0.0000 21958.9782 -27078.8610 310.3134 -49037.8392 -26913.5645 310.1059 157.1578 182.3688 312453.1608 -14.1948 -13.4004 PRESSURE: 42192000 271.777 303.261 -328.59 303.261 -175.935 55.046 -328.59 55.046 601.582 GPRESSURE: 42192000 375.683 340.465 -265.682 272.488 -281.65 -0.981644 -335.862 140.834 702.377 PRESSAVG: 42192000 -60.5909 -78.1708 -33.6495 -78.1708 79.3422 9.49981 -33.6495 9.49981 15.7238 GPRESSAVG: 42192000 -61.3963 -78.6543 -36.3092 -78.5514 79.0142 10.1321 -33.8332 11.1883 15.1601 TIMING: 42192000 CPU: 9244.07, 0.00889475/step Wall: 9244.07, 0.00889475/step, 19.2917 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42192000 1891.5021 10429.3540 6800.9744 88.2972 -67662.2464 -548.3445 0.0000 0.0000 21915.4860 -27084.9772 309.6988 -49000.4632 -26915.5570 310.6833 232.4746 265.4701 310579.0946 11.4917 10.9260 PRESSURE: 42192500 309.826 -109.537 -80.561 -109.537 114.236 -56.4504 -80.561 -56.4504 -127.313 GPRESSURE: 42192500 254.16 -73.9398 -137.614 -71.4834 127.602 -2.82003 -119.553 -81.0333 -125.556 PRESSAVG: 42192500 39.2883 23.0845 -11.7802 23.0845 -37.0804 50.2793 -11.7802 50.2793 7.84645 GPRESSAVG: 42192500 38.582 22.74 -12.4202 24.2859 -35.1336 50.0368 -12.9582 49.2463 9.09394 TIMING: 42192500 CPU: 9248.57, 0.00901647/step Wall: 9248.57, 0.00901647/step, 19.5545 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42192500 1856.0142 10323.8748 6816.9337 83.3571 -67471.1803 -587.5158 0.0000 0.0000 22071.7155 -26906.8009 311.9066 -48978.5164 -26729.6170 311.6031 98.9165 85.4023 313077.7753 3.3514 4.1808 LDB: ============= START OF LOAD BALANCING ============== 9250.52 LDB: ============== END OF LOAD BALANCING =============== 9250.52 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9250.52 LDB: ============= START OF LOAD BALANCING ============== 9250.88 LDB: Largest compute 2766 load 0.035962 is 12.0% of average load 0.300344 LDB: Average compute 0.011304 is 3.8% of average load 0.300344 LDB: TIME 9250.88 LOAD: AVG 0.300344 MAX 0.32497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9250.89 LOAD: AVG 0.300344 MAX 0.32497 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9250.89 LOAD: AVG 0.300344 MAX 0.317217 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9250.89 LDB: =============== DONE WITH MIGRATION ================ 9250.89 Info: useSync: 1 useProxySync: 0 PRESSURE: 42193000 88.8554 -184.922 69.1628 -184.922 -79.5604 130.597 69.1628 130.597 51.0656 GPRESSURE: 42193000 178.934 -229.366 63.6771 -43.8345 -89.1325 199.995 391.139 -30.9074 34.9672 PRESSAVG: 42193000 2.22135 -22.7839 46.5683 -22.7839 2.25093 26.3048 46.5683 26.3048 21.815 GPRESSAVG: 42193000 4.17095 -20.1915 45.4286 -24.6245 4.83119 25.911 46.4462 28.6075 21.5935 TIMING: 42193000 CPU: 9253.03, 0.00891792/step Wall: 9253.03, 0.00891792/step, 19.3395 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42193000 1838.1335 10349.5909 6902.0467 83.4247 -67858.4573 -447.3208 0.0000 0.0000 22005.4450 -27127.1373 310.9701 -49132.5823 -26957.7789 310.5196 20.1202 41.5895 311565.2213 8.7624 10.1985 PRESSURE: 42193500 87.5635 -109.243 -183.621 -109.243 127.369 -229.628 -183.621 -229.628 308.208 GPRESSURE: 42193500 102.529 -312.883 -299.6 -70.3211 275.977 -221.242 84.9065 -104.314 180.15 PRESSAVG: 42193500 13.7436 -12.0598 101.344 -12.0598 -25.0366 10.3248 101.344 10.3248 -3.96693 GPRESSAVG: 42193500 14.493 -13.1778 100.984 -10.8025 -23.511 8.87778 101.396 9.73651 -4.4763 TIMING: 42193500 CPU: 9257.51, 0.0089462/step Wall: 9257.51, 0.0089462/step, 19.3996 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42193500 1858.5677 10427.8496 6842.3955 75.5559 -67779.9157 -459.1928 0.0000 0.0000 21970.0557 -27064.6840 310.4700 -49034.7397 -26904.5448 310.4221 174.3803 186.2190 311173.6183 -5.0867 -4.4981 PRESSURE: 42194000 245.988 105.523 80.0825 105.523 202.56 -266.397 80.0825 -266.397 -159.269 GPRESSURE: 42194000 294.848 76.8243 54.8329 80.3439 228.095 -182.965 -3.53466 -146.151 -170.045 PRESSAVG: 42194000 48.1489 -28.7954 79.8655 -28.7954 5.55065 0.963289 79.8655 0.963289 -6.89046 GPRESSAVG: 42194000 48.4452 -29.9291 79.46 -28.3256 7.62164 2.89762 78.4356 3.36529 -8.76375 TIMING: 42194000 CPU: 9261.96, 0.0089124/step Wall: 9261.96, 0.0089124/step, 19.3251 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42194000 1801.8733 10308.4493 6935.5627 89.3308 -67481.5674 -663.6851 0.0000 0.0000 21826.1674 -27183.8690 308.4366 -49010.0365 -27017.1279 311.3574 96.4266 117.6325 310974.4612 15.6030 15.7677 LDB: ============= START OF LOAD BALANCING ============== 9264.79 LDB: ============== END OF LOAD BALANCING =============== 9264.79 LDB: =============== DONE WITH MIGRATION ================ 9264.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9265.15 LDB: Largest compute 2616 load 0.037279 is 12.4% of average load 0.301567 LDB: Average compute 0.011358 is 3.8% of average load 0.301567 LDB: TIME 9265.16 LOAD: AVG 0.301567 MAX 0.325038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9265.16 LOAD: AVG 0.301567 MAX 0.325038 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9265.16 LOAD: AVG 0.301567 MAX 0.319623 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9265.16 LDB: =============== DONE WITH MIGRATION ================ 9265.16 Info: useSync: 1 useProxySync: 0 PRESSURE: 42194500 396.808 -268.08 319.589 -268.08 798.437 150.904 319.589 150.904 -41.2006 GPRESSURE: 42194500 517.285 -201.609 240.912 -65.9537 578.505 327.97 237.918 -40.9702 122.233 PRESSAVG: 42194500 32.1593 -16.7139 96.5438 -16.7139 -22.151 2.18139 96.5438 2.18139 1.40021 GPRESSAVG: 42194500 31.8112 -15.7924 95.4861 -16.9693 -20.8501 3.47717 96.2633 1.68691 2.26752 TIMING: 42194500 CPU: 9266.43, 0.00893394/step Wall: 9266.43, 0.00893394/step, 19.3705 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42194500 1854.6917 10290.2721 6831.7707 86.7699 -67728.9230 -580.6194 0.0000 0.0000 22108.0651 -27137.9729 312.4202 -49246.0380 -26967.7669 309.9879 384.6815 406.0080 310444.1910 3.8028 4.4095 WRITING COORDINATES TO DCD FILE AT STEP 42195000 WRITING COORDINATES TO RESTART FILE AT STEP 42195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42195000 -722.7 -113.818 -154.536 -113.818 -433.199 -40.7919 -154.536 -40.7919 -472.456 GPRESSURE: 42195000 -716.641 -140.475 -390.513 -119.197 -244.075 -273.783 95.2538 50.948 -610.24 PRESSAVG: 42195000 31.1864 -9.93211 36.5482 -9.93211 -23.5535 -6.78241 36.5482 -6.78241 -18.6581 GPRESSAVG: 42195000 30.3776 -10.3879 35.6013 -8.28662 -23.0636 -9.51485 36.2396 -4.85334 -18.6507 TIMING: 42195000 CPU: 9270.95, 0.00904665/step Wall: 9270.95, 0.00904665/step, 19.6136 hours remaining, 3689.937500 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: 42195000 1917.6306 10355.8210 6825.5711 85.1940 -67600.5757 -757.5636 0.0000 0.0000 22146.4280 -27027.4945 312.9624 -49173.9225 -26853.5858 312.0101 -542.7850 -523.6519 310641.5302 -3.6751 -3.7789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42195000 PRESSURE: 42195500 62.8617 233.682 -115.036 233.682 -179.171 145.99 -115.036 145.99 -61.9313 GPRESSURE: 42195500 153.142 128.42 -166.217 -56.7745 -32.5291 234.905 -205.23 207.503 -217.529 PRESSAVG: 42195500 83.9934 -47.6009 79.6195 -47.6009 -83.7305 1.82228 79.6195 1.82228 36.0094 GPRESSAVG: 42195500 83.2743 -49.6885 78.8051 -48.2798 -80.5182 3.08461 79.5576 0.970939 32.6502 TIMING: 42195500 CPU: 9275.42, 0.00894575/step Wall: 9275.42, 0.00894575/step, 19.3936 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42195500 1852.1844 10292.7411 6858.7601 86.1724 -67586.1639 -642.5800 0.0000 0.0000 22001.1938 -27137.6922 310.9100 -49138.8860 -26962.9888 310.8832 -59.4137 -32.3055 310411.5507 12.0908 11.8021 LDB: ============= START OF LOAD BALANCING ============== 9279.17 LDB: ============== END OF LOAD BALANCING =============== 9279.17 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9279.18 LDB: ============= START OF LOAD BALANCING ============== 9279.53 LDB: Largest compute 2501 load 0.036204 is 12.0% of average load 0.301725 LDB: Average compute 0.011324 is 3.8% of average load 0.301725 LDB: TIME 9279.54 LOAD: AVG 0.301725 MAX 0.331855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9279.54 LOAD: AVG 0.301725 MAX 0.331855 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9279.54 LOAD: AVG 0.301725 MAX 0.319785 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9279.54 LDB: =============== DONE WITH MIGRATION ================ 9279.55 Info: useSync: 1 useProxySync: 0 PRESSURE: 42196000 -71.0862 -144.603 -3.95965 -144.603 -141.205 -2.63707 -3.95965 -2.63707 -119.746 GPRESSURE: 42196000 -179.937 -101.162 71.9956 -37.9554 -26.7591 8.51002 -91.7989 70.3044 -149.011 PRESSAVG: 42196000 57.5348 -6.41915 34.8477 -6.41915 -141.406 -20.5728 34.8477 -20.5728 19.1779 GPRESSAVG: 42196000 57.2087 -4.16962 32.7911 -5.11825 -142.856 -20.6193 36.139 -21.4968 19.696 TIMING: 42196000 CPU: 9279.93, 0.00901638/step Wall: 9279.93, 0.00901638/step, 19.5455 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42196000 1886.2728 10220.2142 6838.9765 99.4746 -67632.0211 -647.2393 0.0000 0.0000 22115.1670 -27119.1553 312.5206 -49234.3223 -26942.8732 310.3275 -110.6790 -118.5690 310149.8020 -21.5644 -21.9839 PRESSURE: 42196500 -137.225 -60.38 113.607 -60.38 -631.168 115.9 113.607 115.9 -657.282 GPRESSURE: 42196500 -64.5738 -99.7003 117.23 104.861 -657.894 238.907 160.023 126.111 -646.664 PRESSAVG: 42196500 94.7091 -43.581 4.08439 -43.581 -27.4285 -27.8795 4.08439 -27.8795 -2.51537 GPRESSAVG: 42196500 94.1664 -42.4691 3.42136 -44.1632 -26.3788 -28.3547 4.34356 -26.3553 -2.56208 TIMING: 42196500 CPU: 9284.44, 0.0090172/step Wall: 9284.44, 0.0090172/step, 19.546 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42196500 1931.0076 10449.9369 6791.0699 75.3617 -67663.7735 -762.0957 0.0000 0.0000 22010.9306 -27167.5625 311.0476 -49178.4931 -26997.0416 310.8325 -475.2251 -456.3771 310265.4766 21.5884 21.7418 PRESSURE: 42197000 -271.058 -110.872 127.555 -110.872 -126.489 -54.7859 127.555 -54.7859 -254.284 GPRESSURE: 42197000 -281.413 -92.0169 82.737 -182.473 -119.878 -34.446 244.181 7.85055 -205.329 PRESSAVG: 42197000 26.2852 -16.2481 -9.79974 -16.2481 -27.8701 -56.6576 -9.79974 -56.6576 -0.088129 GPRESSAVG: 42197000 26.9696 -17.2981 -8.97391 -16.332 -30.0043 -56.8045 -10.7295 -57.0373 0.0536104 TIMING: 42197000 CPU: 9288.96, 0.00903911/step Wall: 9288.96, 0.00903911/step, 19.5923 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42197000 1930.3240 10356.8464 6816.2311 83.1717 -67650.1987 -513.0636 0.0000 0.0000 21897.9176 -27078.7714 309.4505 -48976.6891 -26913.6050 311.1890 -217.2772 -202.2065 311303.1412 -0.5577 -0.9937 LDB: ============= START OF LOAD BALANCING ============== 9293.61 LDB: ============== END OF LOAD BALANCING =============== 9293.61 LDB: =============== DONE WITH MIGRATION ================ 9293.61 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9293.97 LDB: Largest compute 2484 load 0.037660 is 12.5% of average load 0.301387 LDB: Average compute 0.011347 is 3.8% of average load 0.301387 LDB: TIME 9293.98 LOAD: AVG 0.301387 MAX 0.326561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9293.98 LOAD: AVG 0.301387 MAX 0.326561 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9293.98 LOAD: AVG 0.301387 MAX 0.319321 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9293.98 LDB: =============== DONE WITH MIGRATION ================ 9293.98 Info: useSync: 1 useProxySync: 0 PRESSURE: 42197500 -84.4645 67.48 565.219 67.48 635.309 -450.807 565.219 -450.807 22.7173 GPRESSURE: 42197500 -16.1252 77.0465 333.568 71.8053 540.769 -422.381 574.902 -391.717 40.0371 PRESSAVG: 42197500 67.4445 32.0468 -1.76036 32.0468 -83.3784 -27.286 -1.76036 -27.286 -3.69426 GPRESSAVG: 42197500 67.1573 30.6915 -3.06103 29.6175 -84.2084 -25.1915 1.10577 -25.8381 -4.44591 TIMING: 42197500 CPU: 9293.49, 0.00905688/step Wall: 9293.49, 0.00905688/step, 19.6295 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42197500 1868.7024 10550.4754 6857.5864 80.7020 -67751.6363 -679.7338 0.0000 0.0000 22021.8027 -27052.1013 311.2012 -49073.9040 -26869.7550 312.0811 191.1874 188.2269 310940.7143 -6.5427 -7.1657 PRESSURE: 42198000 -92.1 -376.733 105.901 -376.733 -5.22474 176.565 105.901 176.565 604.861 GPRESSURE: 42198000 -28.4748 -420.353 262.004 -195.72 -143.314 213.403 284.857 380.282 722.237 PRESSAVG: 42198000 -12.3721 -38.0608 16.8677 -38.0608 -66.4787 41.7164 16.8677 41.7164 43.3784 GPRESSAVG: 42198000 -10.1575 -37.681 18.3886 -35.9181 -66.5827 41.3869 15.6887 41.5363 45.1732 TIMING: 42198000 CPU: 9298.03, 0.0090778/step Wall: 9298.03, 0.0090778/step, 19.6736 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42198000 1880.4929 10434.7498 6922.7478 90.8485 -67804.6836 -602.3905 0.0000 0.0000 21783.1512 -27295.0839 307.8287 -49078.2351 -27129.8580 310.9187 169.1787 183.4827 311335.6685 -11.8241 -10.5224 PRESSURE: 42198500 109.983 184.641 170.41 184.641 85.1894 344.626 170.41 344.626 -454.694 GPRESSURE: 42198500 47.9746 150.376 308.038 -81.2712 128.67 449.978 78.5109 444.723 -389.52 PRESSAVG: 42198500 65.6182 8.86396 60.6873 8.86396 -59.7023 -4.83907 60.6873 -4.83907 2.30992 GPRESSAVG: 42198500 65.4575 7.89313 60.9448 9.92777 -56.6062 -5.19452 59.7253 -1.83257 2.68058 TIMING: 42198500 CPU: 9302.58, 0.00909799/step Wall: 9302.58, 0.00909799/step, 19.7161 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42198500 1916.4306 10352.3634 6913.9806 86.8068 -67757.2056 -662.4567 0.0000 0.0000 22083.5604 -27066.5206 312.0739 -49150.0809 -26890.2504 310.5971 -86.5069 -70.9584 310998.7332 2.7419 3.8439 LDB: ============= START OF LOAD BALANCING ============== 9308.13 LDB: ============== END OF LOAD BALANCING =============== 9308.13 LDB: =============== DONE WITH MIGRATION ================ 9308.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9308.49 LDB: Largest compute 2511 load 0.036843 is 12.3% of average load 0.300105 LDB: Average compute 0.011296 is 3.8% of average load 0.300105 LDB: TIME 9308.5 LOAD: AVG 0.300105 MAX 0.324038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9308.5 LOAD: AVG 0.300105 MAX 0.324038 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9308.5 LOAD: AVG 0.300105 MAX 0.317956 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9308.5 LDB: =============== DONE WITH MIGRATION ================ 9308.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42199000 -317.269 39.4399 -269.117 39.4399 96.1709 -420.227 -269.117 -420.227 -565.739 GPRESSURE: 42199000 -62.5086 120.124 -329.594 -39.5822 -49.0772 -429.755 -246.246 -382.569 -582.908 PRESSAVG: 42199000 24.0352 4.89518 -10.9761 4.89518 -124.622 51.2998 -10.9761 51.2998 0.787785 GPRESSAVG: 42199000 23.3819 6.18651 -10.0576 2.79954 -126.018 49.9262 -10.4439 51.9712 0.508238 TIMING: 42199000 CPU: 9307.1, 0.00905153/step Wall: 9307.1, 0.00905153/step, 19.6142 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42199000 1894.4298 10252.4118 6913.5838 80.8677 -68044.3492 -423.3322 0.0000 0.0000 22060.8246 -27265.5636 311.7527 -49326.3883 -27106.4755 309.0308 -262.2789 -231.4979 310559.5118 -33.2662 -34.0428 PRESSURE: 42199500 -573.369 207.275 400.132 207.275 -399.224 -158.972 400.132 -158.972 -47.2503 GPRESSURE: 42199500 -510.325 121.361 423.453 201.53 -230.868 65.9956 344.701 -152.454 -213.766 PRESSAVG: 42199500 63.7435 11.8243 -10.987 11.8243 -21.7927 -12.2376 -10.987 -12.2376 7.21132 GPRESSAVG: 42199500 62.4077 9.78434 -12.4052 12.6089 -20.1938 -12.3712 -11.2803 -12.1684 7.9206 TIMING: 42199500 CPU: 9311.62, 0.00902709/step Wall: 9311.62, 0.00902709/step, 19.5599 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42199500 1892.9741 10287.9750 6970.4017 76.8831 -67705.4100 -553.6066 0.0000 0.0000 21817.1413 -27213.6414 308.3090 -49030.7827 -27052.0262 308.9179 -339.9475 -318.3198 311172.3342 16.3874 16.7115 WRITING COORDINATES TO DCD FILE AT STEP 42200000 WRITING COORDINATES TO RESTART FILE AT STEP 42200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42200000 11.4445 -175.212 -286.849 -175.212 155.23 171.662 -286.849 171.662 -191.263 GPRESSURE: 42200000 149.196 -167.921 -465.703 -112.875 77.2779 67.9339 -99.0227 244.97 -212.475 PRESSAVG: 42200000 126.781 47.4745 -30.153 47.4745 -101.465 -69.7736 -30.153 -69.7736 8.24884 GPRESSAVG: 42200000 126.82 49.0621 -28.8314 48.9088 -102.151 -68.8881 -30.2781 -68.2 6.39618 TIMING: 42200000 CPU: 9316.19, 0.00913847/step Wall: 9316.19, 0.00913847/step, 19.8 hours remaining, 3689.937500 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: 42200000 1832.5763 10342.0201 6894.0756 84.8171 -67640.0548 -568.0593 0.0000 0.0000 22051.8409 -27002.7841 311.6257 -49054.6250 -26829.8968 309.9382 -8.1959 4.6664 311351.3167 11.1883 10.3551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42200000 PRESSURE: 42200500 -574.098 -160.405 -17.4244 -160.405 -272.185 -40.1106 -17.4244 -40.1106 134.411 GPRESSURE: 42200500 -612.959 -200.742 -54.7498 -260.12 -218.012 48.3654 221.754 51.0437 173.36 PRESSAVG: 42200500 -25.194 38.3902 4.52652 38.3902 -53.1091 -22.7017 4.52652 -22.7017 18.3301 GPRESSAVG: 42200500 -26.6359 36.9682 4.05654 38.3448 -53.5713 -21.9526 5.1898 -23.5471 20.5609 TIMING: 42200500 CPU: 9320.71, 0.00904195/step Wall: 9320.71, 0.00904195/step, 19.5896 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42200500 1862.2409 10226.8654 6858.7223 80.2654 -67181.6153 -737.6005 0.0000 0.0000 21841.8007 -27049.3212 308.6575 -48891.1219 -26869.4980 310.8366 -237.2903 -219.2036 311838.9481 -19.9910 -19.8821 LDB: ============= START OF LOAD BALANCING ============== 9322.65 LDB: ============== END OF LOAD BALANCING =============== 9322.65 LDB: =============== DONE WITH MIGRATION ================ 9322.65 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9323.02 LDB: Largest compute 2616 load 0.036291 is 12.1% of average load 0.300291 LDB: Average compute 0.011305 is 3.8% of average load 0.300291 LDB: TIME 9323.02 LOAD: AVG 0.300291 MAX 0.324696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9323.02 LOAD: AVG 0.300291 MAX 0.324696 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9323.03 LOAD: AVG 0.300291 MAX 0.31824 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9323.03 LDB: =============== DONE WITH MIGRATION ================ 9323.03 Info: useSync: 1 useProxySync: 0 PRESSURE: 42201000 -117.308 2.20761 153.122 2.20761 178.222 -293.09 153.122 -293.09 305.303 GPRESSURE: 42201000 -130.79 223.532 210.776 61.4564 154.741 -174.417 304.489 -65.1163 331.341 PRESSAVG: 42201000 -8.418 44.7389 -33.1095 44.7389 -12.42 -39.1777 -33.1095 -39.1777 -1.41833 GPRESSAVG: 42201000 -9.09082 46.7756 -32.4705 45.7815 -12.3652 -39.2971 -32.7325 -38.0619 -2.93783 TIMING: 42201000 CPU: 9325.27, 0.0091192/step Wall: 9325.27, 0.0091192/step, 19.7557 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42201000 1911.5756 10436.4407 6860.9220 101.1255 -67778.1807 -496.1630 0.0000 0.0000 22063.0636 -26901.2163 311.7843 -48964.2799 -26733.9852 310.6619 122.0722 118.4307 311253.8375 -7.4188 -8.1313 PRESSURE: 42201500 -706.937 -7.57225 495.979 -7.57225 -59.7177 491.49 495.979 491.49 -345.09 GPRESSURE: 42201500 -595.51 121.015 456.275 117.908 -19.8411 405.636 513.714 525.747 -416.326 PRESSAVG: 42201500 34.8699 -13.0863 -21.8601 -13.0863 -23.337 -17.2641 -21.8601 -17.2641 -18.1504 GPRESSAVG: 42201500 37.3887 -12.7538 -21.5753 -13.3567 -22.1229 -16.5615 -22.4482 -18.2148 -18.3131 TIMING: 42201500 CPU: 9329.75, 0.00895822/step Wall: 9329.75, 0.00895822/step, 19.4057 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42201500 1943.7193 10352.8157 6814.1292 90.3261 -67909.6554 -521.0296 0.0000 0.0000 22110.1220 -27119.5726 312.4493 -49229.6946 -26943.8106 311.2796 -370.5814 -343.8922 310932.8304 -2.2059 -1.0158 PRESSURE: 42202000 -283.987 -445.875 -186.859 -445.875 -490.073 -154.704 -186.859 -154.704 -126.31 GPRESSURE: 42202000 -273.267 -273.24 -173.32 -479.836 -474.886 -50.4483 -76.004 -248.351 -152.402 PRESSAVG: 42202000 48.3978 45.2884 11.0986 45.2884 29.7024 -19.8814 11.0986 -19.8814 28.4644 GPRESSAVG: 42202000 46.7895 46.5668 11.0574 41.4168 31.4054 -19.5397 11.7993 -19.08 29.2078 TIMING: 42202000 CPU: 9334.22, 0.00894332/step Wall: 9334.22, 0.00894332/step, 19.3722 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42202000 1878.3024 10250.0334 6848.1793 73.5309 -67459.3662 -800.8675 0.0000 0.0000 21970.8639 -27239.3238 310.4814 -49210.1877 -27061.0341 310.5000 -300.1235 -300.1851 311928.1576 35.5215 35.8009 LDB: ============= START OF LOAD BALANCING ============== 9337.05 LDB: ============== END OF LOAD BALANCING =============== 9337.05 LDB: =============== DONE WITH MIGRATION ================ 9337.06 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9337.41 LDB: Largest compute 2506 load 0.036582 is 12.2% of average load 0.300469 LDB: Average compute 0.011358 is 3.8% of average load 0.300469 LDB: TIME 9337.41 LOAD: AVG 0.300469 MAX 0.320921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9337.42 LOAD: AVG 0.300469 MAX 0.320921 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9337.42 LOAD: AVG 0.300469 MAX 0.318174 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9337.42 LDB: =============== DONE WITH MIGRATION ================ 9337.42 Info: useSync: 1 useProxySync: 0 PRESSURE: 42202500 -161.503 169.522 -186.912 169.522 336.223 134.214 -186.912 134.214 -276.437 GPRESSURE: 42202500 -32.3174 93.7481 -194.924 114.454 256.226 186.979 -182.55 60.5119 -309.576 PRESSAVG: 42202500 -24.8407 11.3026 -55.0471 11.3026 21.6744 10.3028 -55.0471 10.3028 -4.41384 GPRESSAVG: 42202500 -23.7287 11.0647 -56.813 11.5859 20.7019 11.0634 -55.2532 9.82807 -4.54895 TIMING: 42202500 CPU: 9338.68, 0.00892804/step Wall: 9338.68, 0.00892804/step, 19.3379 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42202500 1888.1336 10366.1832 6855.8363 78.8847 -67799.7569 -552.0792 0.0000 0.0000 21888.8559 -27273.9426 309.3225 -49162.7984 -27108.9600 309.4992 -33.9053 -28.5557 311468.5516 -2.5267 -2.5252 PRESSURE: 42203000 317.344 429.024 73.0245 429.024 -141.666 -11.7137 73.0245 -11.7137 23.7199 GPRESSURE: 42203000 123.55 415.318 37.6478 210.716 91.9532 27.9302 -38.5134 -122.455 1.53155 PRESSAVG: 42203000 -41.9227 -47.5327 48.5645 -47.5327 56.3233 55.5207 48.5645 55.5207 10.8291 GPRESSAVG: 42203000 -43.746 -44.4156 48.8751 -45.406 56.5273 56.4131 48.9214 55.4137 9.7753 TIMING: 42203000 CPU: 9343.18, 0.00898857/step Wall: 9343.18, 0.00898857/step, 19.4677 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42203000 1861.7637 10428.7103 6840.3379 89.4701 -67770.6149 -576.1420 0.0000 0.0000 21958.5762 -27167.8989 310.3077 -49126.4751 -26993.6172 309.4547 66.4659 72.3449 310724.1257 8.4099 7.5189 PRESSURE: 42203500 454.08 -27.0661 269.015 -27.0661 392.222 34.9279 269.015 34.9279 323.052 GPRESSURE: 42203500 243.067 41.9877 331.919 24.9424 493.36 -52.6418 191.407 -72.0235 466.201 PRESSAVG: 42203500 -45.1034 -12.5215 28.3765 -12.5215 42.5613 53.3141 28.3765 53.3141 8.92977 GPRESSAVG: 42203500 -46.8295 -12.3682 26.5822 -13.4005 42.3081 53.964 27.5475 52.8667 7.85942 TIMING: 42203500 CPU: 9347.62, 0.00889374/step Wall: 9347.62, 0.00889374/step, 19.2611 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42203500 1871.1491 10272.6731 6820.1852 88.0154 -68015.5811 -485.6611 0.0000 0.0000 22180.2354 -27268.9841 313.4401 -49449.2195 -27097.3590 310.2982 389.7843 400.8760 310426.7014 2.1292 1.1127 LDB: ============= START OF LOAD BALANCING ============== 9351.37 LDB: ============== END OF LOAD BALANCING =============== 9351.37 LDB: =============== DONE WITH MIGRATION ================ 9351.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9351.74 LDB: Largest compute 2505 load 0.036454 is 12.1% of average load 0.301211 LDB: Average compute 0.011340 is 3.8% of average load 0.301211 LDB: TIME 9351.74 LOAD: AVG 0.301211 MAX 0.327816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9351.74 LOAD: AVG 0.301211 MAX 0.327816 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9351.74 LOAD: AVG 0.301211 MAX 0.318253 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9351.75 LDB: =============== DONE WITH MIGRATION ================ 9351.75 Info: useSync: 1 useProxySync: 0 PRESSURE: 42204000 -316.08 19.379 -350.621 19.379 -387.392 -122.222 -350.621 -122.222 -74.2734 GPRESSURE: 42204000 -314.073 75.4059 -226.183 -84.0303 -326.016 -244.845 -409.377 80.3408 -87.7694 PRESSAVG: 42204000 8.63434 28.1397 66.4523 28.1397 24.7107 27.43 66.4523 27.43 -3.01013 GPRESSAVG: 42204000 9.63848 26.0445 66.6356 26.8908 24.2005 27.7456 67.0623 28.619 -3.03374 TIMING: 42204000 CPU: 9352.12, 0.00899949/step Wall: 9352.12, 0.00899949/step, 19.4889 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42204000 1867.5455 10355.5458 6835.1493 70.6547 -67773.7430 -591.2349 0.0000 0.0000 22105.3615 -27130.7211 312.3820 -49236.0826 -26961.5062 311.3023 -259.2485 -242.6196 311476.1464 10.1116 10.2684 PRESSURE: 42204500 412.41 93.3039 192.067 93.3039 -432.067 -310.736 192.067 -310.736 -98.9472 GPRESSURE: 42204500 431.532 -121.172 8.18692 21.6721 -313.439 -181.037 136.291 -91.2179 -123.709 PRESSAVG: 42204500 -16.7282 -39.7594 18.2273 -39.7594 -37.1679 24.1572 18.2273 24.1572 -15.6497 GPRESSAVG: 42204500 -15.1582 -39.8775 16.5786 -40.4634 -36.1005 25.115 18.3809 24.8438 -16.0949 TIMING: 42204500 CPU: 9356.61, 0.00897677/step Wall: 9356.61, 0.00897677/step, 19.4385 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42204500 1862.3061 10388.8416 6816.4549 79.2262 -68075.5299 -401.0497 0.0000 0.0000 22111.7620 -27217.9887 312.4725 -49329.7507 -27049.5666 310.5070 -39.5346 -1.8719 311241.0999 -23.1819 -22.4512 WRITING COORDINATES TO DCD FILE AT STEP 42205000 WRITING COORDINATES TO RESTART FILE AT STEP 42205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42205000 -325.434 -32.6724 -8.78535 -32.6724 -125.838 -197.157 -8.78535 -197.157 224.415 GPRESSURE: 42205000 -368.449 -241.264 -78.9357 157.559 -64.4144 5.02913 -23.8307 -169.077 325.252 PRESSAVG: 42205000 15.209 9.03829 14.4187 9.03829 26.191 -70.2642 14.4187 -70.2642 -7.95211 GPRESSAVG: 42205000 14.3563 6.65878 15.0454 9.64131 27.4676 -70.5295 11.909 -72.2199 -7.64771 TIMING: 42205000 CPU: 9361.09, 0.00895012/step Wall: 9361.09, 0.00895012/step, 19.3795 hours remaining, 3689.937500 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: 42205000 1858.0986 10360.9035 6822.0094 81.6107 -67805.4165 -574.5259 0.0000 0.0000 21884.9308 -27372.3894 309.2670 -49257.3202 -27196.2043 310.2656 -75.6188 -35.8705 311222.0486 11.1493 11.3921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42205000 LDB: ============= START OF LOAD BALANCING ============== 9365.71 LDB: ============== END OF LOAD BALANCING =============== 9365.71 LDB: =============== DONE WITH MIGRATION ================ 9365.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9366.07 LDB: Largest compute 2505 load 0.037496 is 12.4% of average load 0.302365 LDB: Average compute 0.011391 is 3.8% of average load 0.302365 LDB: TIME 9366.08 LOAD: AVG 0.302365 MAX 0.322157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9366.08 LOAD: AVG 0.302365 MAX 0.322157 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9366.08 LOAD: AVG 0.302365 MAX 0.320148 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9366.08 LDB: =============== DONE WITH MIGRATION ================ 9366.08 Info: useSync: 1 useProxySync: 0 PRESSURE: 42205500 229.139 -304.784 14.2034 -304.784 -205.287 221.398 14.2034 221.398 -305.508 GPRESSURE: 42205500 223.158 -280.277 20.1749 -140.084 -270.141 102.115 -232.401 218.88 -244.794 PRESSAVG: 42205500 -39.694 27.3561 -38.7972 27.3561 -2.0845 -0.457382 -38.7972 -0.457382 -15.1462 GPRESSAVG: 42205500 -40.0537 30.541 -37.5389 26.4416 0.209592 -1.82165 -41.2193 1.45209 -16.3066 TIMING: 42205500 CPU: 9365.57, 0.00897802/step Wall: 9365.57, 0.00897802/step, 19.4387 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42205500 1856.1620 10518.9172 6873.3980 82.4447 -67962.5898 -473.0478 0.0000 0.0000 21809.8263 -27294.8895 308.2057 -49104.7157 -27121.4865 310.0120 -93.8853 -97.2589 310169.1506 -18.9749 -18.7169 PRESSURE: 42206000 -550.48 23.9806 -310.185 23.9806 379.318 -73.4809 -310.185 -73.4809 496.802 GPRESSURE: 42206000 -292.485 121.168 -148.031 208.883 357.464 -211.539 -141.78 52.7374 304.8 PRESSAVG: 42206000 -15.1905 33.2273 -43.6447 33.2273 8.58994 -1.67467 -43.6447 -1.67467 -37.2811 GPRESSAVG: 42206000 -13.3219 34.6777 -42.4922 34.2685 9.69488 -2.13724 -42.8875 -0.769237 -38.251 TIMING: 42206000 CPU: 9370.12, 0.00908388/step Wall: 9370.12, 0.00908388/step, 19.6666 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42206000 1909.1486 10321.6894 6826.2505 72.2795 -67778.9103 -604.5778 0.0000 0.0000 21837.2855 -27416.8346 308.5937 -49254.1200 -27249.2745 309.6502 108.5466 123.2595 309316.4149 -14.6272 -13.9593 PRESSURE: 42206500 -468.735 265.31 -513.655 265.31 -167.465 41.7986 -513.655 41.7986 -697.406 GPRESSURE: 42206500 -380.374 199.047 -453.17 242.168 -205.156 17.9755 -445.039 130.89 -682.838 PRESSAVG: 42206500 5.4277 44.2004 -22.6489 44.2004 -39.1347 -16.5728 -22.6489 -16.5728 13.6245 GPRESSAVG: 42206500 4.27326 43.9517 -22.9204 43.1108 -39.8119 -15.3603 -19.9724 -14.5895 14.2565 TIMING: 42206500 CPU: 9374.6, 0.00897157/step Wall: 9374.6, 0.00897157/step, 19.4222 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42206500 1897.8734 10392.5436 6824.9128 89.4949 -67571.4108 -593.8329 0.0000 0.0000 21956.1559 -27004.2631 310.2735 -48960.4190 -26838.8088 310.4077 -444.5351 -422.7894 312435.0438 -6.6942 -7.0940 LDB: ============= START OF LOAD BALANCING ============== 9380.13 LDB: ============== END OF LOAD BALANCING =============== 9380.13 LDB: =============== DONE WITH MIGRATION ================ 9380.13 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9380.49 LDB: Largest compute 143 load 0.037712 is 12.5% of average load 0.301494 LDB: Average compute 0.011328 is 3.8% of average load 0.301494 LDB: TIME 9380.5 LOAD: AVG 0.301494 MAX 0.33134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9380.5 LOAD: AVG 0.301494 MAX 0.33134 PROXIES: TOTAL 1103 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9380.5 LOAD: AVG 0.301494 MAX 0.319429 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9380.5 LDB: =============== DONE WITH MIGRATION ================ 9380.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42207000 317.236 441.887 -146.156 441.887 44.0105 -197.438 -146.156 -197.438 -224.218 GPRESSURE: 42207000 300.359 587.937 -99.8234 271.026 91.5795 -259.551 50.542 -223.79 -194.365 PRESSAVG: 42207000 -29.4411 15.9042 42.1249 15.9042 46.9209 11.4806 42.1249 11.4806 2.22197 GPRESSAVG: 42207000 -30.0711 15.4186 42.8186 16.7599 46.3288 12.1479 41.5407 9.79517 2.54567 TIMING: 42207000 CPU: 9379.1, 0.00898746/step Wall: 9379.1, 0.00898746/step, 19.4553 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42207000 1894.3953 10309.9867 6844.8269 81.5997 -67851.3460 -489.8670 0.0000 0.0000 21962.5005 -27247.9041 310.3632 -49210.4046 -27085.9169 310.2657 45.6763 65.8577 312403.1277 6.5672 6.2678 PRESSURE: 42207500 -745.05 -214.571 -91.2877 -214.571 97.7791 -71.396 -91.2877 -71.396 132.947 GPRESSURE: 42207500 -638.813 21.7544 28.153 -297.598 153.292 -26.1246 -131.298 94.1732 64.9461 PRESSAVG: 42207500 -46.3324 4.1355 -62.9737 4.1355 70.5027 4.85589 -62.9737 4.85589 -31.62 GPRESSAVG: 42207500 -44.6631 5.04428 -64.6392 3.61394 71.301 4.07873 -61.6492 6.24154 -33.684 TIMING: 42207500 CPU: 9383.59, 0.00899244/step Wall: 9383.59, 0.00899244/step, 19.4649 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42207500 1869.0346 10446.7970 6845.6842 88.2926 -68007.1649 -286.7341 0.0000 0.0000 21786.3165 -27257.7741 307.8734 -49044.0906 -27086.1416 310.6359 -171.4415 -140.1916 312091.2749 -2.4832 -2.3487 PRESSURE: 42208000 -17.6411 32.4231 252.356 32.4231 512.749 76.644 252.356 76.644 240.924 GPRESSURE: 42208000 -11.6505 118.836 278.328 46.6269 584.925 34.8818 10.2957 -26.9718 203.23 PRESSAVG: 42208000 -34.2301 -17.474 -106.09 -17.474 81.288 49.7934 -106.09 49.7934 2.44934 GPRESSAVG: 42208000 -35.6507 -19.9798 -105.935 -19.0384 82.4331 48.125 -108.092 47.7224 3.60135 TIMING: 42208000 CPU: 9388.07, 0.00895478/step Wall: 9388.07, 0.00895478/step, 19.3821 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42208000 1836.8934 10484.2917 6839.1151 81.1483 -68006.8361 -514.1012 0.0000 0.0000 22277.9646 -27001.5241 314.8212 -49279.4888 -26828.0235 311.1485 245.3439 258.8350 310703.8578 16.5024 16.7946 PRESSURE: 42208500 579.539 70.9232 176.342 70.9232 374.568 95.8096 176.342 95.8096 233.568 GPRESSURE: 42208500 497.283 -78.3813 -139.04 169.372 367.243 111.145 55.1254 40.8625 365.355 PRESSAVG: 42208500 -70.6833 13.11 -79.9383 13.11 64.8401 47.865 -79.9383 47.865 -25.092 GPRESSAVG: 42208500 -71.616 13.1403 -81.5079 12.6579 62.7879 47.6798 -79.9198 50.4173 -22.3555 TIMING: 42208500 CPU: 9392.54, 0.008935/step Wall: 9392.54, 0.008935/step, 19.3381 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42208500 1829.4008 10233.0889 6805.6412 74.4512 -67660.5704 -637.6713 0.0000 0.0000 22109.4431 -27246.2165 312.4397 -49355.6596 -27080.0514 310.7921 395.8920 409.9605 310406.2764 -10.3117 -10.3945 LDB: ============= START OF LOAD BALANCING ============== 9394.49 LDB: ============== END OF LOAD BALANCING =============== 9394.49 LDB: =============== DONE WITH MIGRATION ================ 9394.49 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9394.86 LDB: Largest compute 280 load 0.037887 is 12.5% of average load 0.302599 LDB: Average compute 0.011380 is 3.8% of average load 0.302599 LDB: TIME 9394.86 LOAD: AVG 0.302599 MAX 0.328895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9394.86 LOAD: AVG 0.302599 MAX 0.328895 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9394.86 LOAD: AVG 0.302599 MAX 0.318913 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9394.87 LDB: =============== DONE WITH MIGRATION ================ 9394.87 Info: useSync: 1 useProxySync: 0 PRESSURE: 42209000 -566.561 519.426 107.754 519.426 65.6199 -121.133 107.754 -121.133 126.552 GPRESSURE: 42209000 -661.382 460.033 70.607 523.523 163.338 -107.907 97.7432 118.321 211.663 PRESSAVG: 42209000 -50.8534 31.033 10.5221 31.033 79.6737 -17.4976 10.5221 -17.4976 -12.1227 GPRESSAVG: 42209000 -48.8286 32.6849 11.3727 30.03 82.4971 -17.5162 10.6231 -18.9225 -13.2867 TIMING: 42209000 CPU: 9397.04, 0.0089972/step Wall: 9397.04, 0.00899721/step, 19.4715 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42209000 1845.6376 10324.7982 6846.6302 74.5946 -67454.7493 -616.9318 0.0000 0.0000 22109.4266 -26870.5939 312.4395 -48980.0205 -26695.8505 310.8157 -124.7963 -95.4603 312178.5436 5.5659 6.7939 PRESSURE: 42209500 281.048 257.498 40.9261 257.498 109.641 146.332 40.9261 146.332 -510.347 GPRESSURE: 42209500 192.604 52.5013 125.971 62.5604 102.337 113.581 -135.722 77.1227 -360.001 PRESSAVG: 42209500 -20.8032 53.322 3.35986 53.322 -57.2688 46.2725 3.35986 46.2725 2.65517 GPRESSAVG: 42209500 -19.1064 53.7081 3.74416 52.3625 -58.9746 45.7896 2.56176 46.3596 2.13865 TIMING: 42209500 CPU: 9401.51, 0.00894952/step Wall: 9401.51, 0.00894952/step, 19.367 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42209500 1892.1712 10508.6845 6806.5351 84.7402 -67445.8157 -713.4519 0.0000 0.0000 22046.4404 -26820.6962 311.5494 -48867.1366 -26652.4231 312.4848 -39.8860 -21.6865 311087.1138 -25.1390 -25.3141 WRITING COORDINATES TO DCD FILE AT STEP 42210000 WRITING COORDINATES TO RESTART FILE AT STEP 42210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42210000 36.9884 -24.1623 -397.34 -24.1623 -60.6677 -69.8263 -397.34 -69.8263 -488.883 GPRESSURE: 42210000 -103.634 -60.2112 -378.521 94.5042 -67.9792 -102.165 -356.607 -42.5481 -294.706 PRESSAVG: 42210000 -10.3157 0.74489 -0.601433 0.74489 1.81255 55.8251 -0.601433 55.8251 0.991979 GPRESSAVG: 42210000 -11.6891 0.0678807 -1.92335 -0.294933 4.70697 54.7719 2.19266 55.8636 1.09655 TIMING: 42210000 CPU: 9406, 0.00898674/step Wall: 9406, 0.00898674/step, 19.4463 hours remaining, 3689.937500 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: 42210000 1815.8614 10286.6167 6866.9494 85.8819 -67477.9430 -728.1088 0.0000 0.0000 21875.1566 -27275.5858 309.1289 -49150.7424 -27101.1747 311.9860 -170.8541 -155.4399 311133.4016 -2.5037 -1.9619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42210000 LDB: ============= START OF LOAD BALANCING ============== 9409.03 LDB: ============== END OF LOAD BALANCING =============== 9409.03 LDB: =============== DONE WITH MIGRATION ================ 9409.03 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9409.39 LDB: Largest compute 2615 load 0.036372 is 12.0% of average load 0.301861 LDB: Average compute 0.011328 is 3.8% of average load 0.301861 LDB: TIME 9409.39 LOAD: AVG 0.301861 MAX 0.333115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9409.4 LOAD: AVG 0.301861 MAX 0.333115 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9409.4 LOAD: AVG 0.301861 MAX 0.319532 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9409.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9409.4 PRESSURE: 42210500 220.51 162.32 -68.6963 162.32 -159.325 14.8009 -68.6963 14.8009 -196.897 GPRESSURE: 42210500 230.345 -16.192 -222.532 195.983 -61.5439 64.7462 125.059 78.8258 -219.56 PRESSAVG: 42210500 -31.5801 62.3325 -0.94795 62.3325 -27.5609 59.7403 -0.94795 59.7403 -25.1401 GPRESSAVG: 42210500 -30.5401 61.8038 0.377313 62.2517 -27.5885 59.5806 -0.745719 59.6799 -23.2874 TIMING: 42210500 CPU: 9410.68, 0.00934236/step Wall: 9410.68, 0.00934236/step, 20.2145 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42210500 1818.9197 10247.8829 6800.9901 75.0976 -67495.3159 -826.5546 0.0000 0.0000 21807.4854 -27571.4949 308.1726 -49378.9802 -27395.7385 308.7161 -45.2377 -16.9194 310610.5483 -28.0937 -27.1387 PRESSURE: 42211000 205.19 226.687 -109.531 226.687 -293.429 -106.313 -109.531 -106.313 -143.565 GPRESSURE: 42211000 141.944 158.549 -75.7295 296.654 -242.416 32.3591 89.112 -28.7566 -119.397 PRESSAVG: 42211000 -19.7874 55.6748 37.4928 55.6748 48.2308 10.2926 37.4928 10.2926 -10.5932 GPRESSAVG: 42211000 -18.4032 57.4548 37.7604 55.5298 48.8058 9.771 39.0255 9.37727 -11.1753 TIMING: 42211000 CPU: 9415.17, 0.00898394/step Wall: 9415.17, 0.00898394/step, 19.4378 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42211000 1851.6005 10230.9993 6813.0029 75.9925 -67860.6537 -595.8988 0.0000 0.0000 21771.0687 -27713.8886 307.6580 -49484.9573 -27548.1314 308.2756 -77.2677 -73.2896 310753.6689 5.9501 6.4091 PRESSURE: 42211500 -439.527 152.793 -560.199 152.793 -140.477 95.6793 -560.199 95.6793 -14.5444 GPRESSURE: 42211500 -525.926 139.905 -463.478 234.646 -100.584 31.1869 -374.428 -2.31648 54.2734 PRESSAVG: 42211500 -54.3007 12.4111 -0.938222 12.4111 9.70398 -32.3258 -0.938222 -32.3258 -1.25618 GPRESSAVG: 42211500 -53.2504 14.3628 0.502959 12.7546 7.60885 -33.3751 -1.83618 -32.8073 -0.816046 TIMING: 42211500 CPU: 9419.71, 0.00907673/step Wall: 9419.71, 0.00907673/step, 19.6372 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42211500 1893.4716 10346.3928 6805.6571 78.1683 -67766.2191 -635.6453 0.0000 0.0000 21895.8862 -27382.2884 309.4218 -49278.1746 -27207.6472 309.0143 -198.1828 -190.7456 310468.5357 -15.2843 -15.4859 LDB: ============= START OF LOAD BALANCING ============== 9423.45 LDB: ============== END OF LOAD BALANCING =============== 9423.45 LDB: =============== DONE WITH MIGRATION ================ 9423.45 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9423.81 LDB: Largest compute 2615 load 0.038067 is 12.6% of average load 0.301003 LDB: Average compute 0.011371 is 3.8% of average load 0.301003 LDB: TIME 9423.82 LOAD: AVG 0.301003 MAX 0.326936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9423.82 LOAD: AVG 0.301003 MAX 0.326936 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9423.82 LOAD: AVG 0.301003 MAX 0.318759 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9423.82 LDB: =============== DONE WITH MIGRATION ================ 9423.82 Info: useSync: 1 useProxySync: 0 PRESSURE: 42212000 -63.5065 137.594 -375.026 137.594 281.823 15.8497 -375.026 15.8497 550.649 GPRESSURE: 42212000 -1.79711 320.004 -63.6593 110.762 398.059 -64.891 -203.576 200.773 472.384 PRESSAVG: 42212000 -30.5743 -15.109 -56.5376 -15.109 37.8538 18.4766 -56.5376 18.4766 -24.3074 GPRESSAVG: 42212000 -32.3106 -16.2631 -55.8903 -16.5671 38.4314 17.7653 -56.5055 17.8925 -23.5172 TIMING: 42212000 CPU: 9424.23, 0.00904336/step Wall: 9424.23, 0.00904336/step, 19.5638 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42212000 1881.3414 10304.3607 6864.1642 84.1890 -67750.5275 -538.7347 0.0000 0.0000 22008.5373 -27146.6696 311.0138 -49155.2069 -26975.1446 310.9666 256.3216 289.5486 310918.8854 -5.6759 -5.7988 PRESSURE: 42212500 535.438 165.226 -161.665 165.226 -269.116 297.1 -161.665 297.1 -546.494 GPRESSURE: 42212500 401.618 175.978 -229.913 85.1238 -61.212 199.286 18.4601 79.28 -566.892 PRESSAVG: 42212500 -8.62365 -21.1854 -36.0278 -21.1854 22.9728 49.9591 -36.0278 49.9591 -33.0165 GPRESSAVG: 42212500 -7.8662 -20.9356 -37.1456 -21.2926 23.5194 51.248 -37.18 50.2121 -32.2309 TIMING: 42212500 CPU: 9428.74, 0.00902849/step Wall: 9428.74, 0.00902849/step, 19.5304 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42212500 1848.9600 10349.5321 6797.6740 66.6965 -67662.9159 -683.7775 0.0000 0.0000 22209.1894 -27074.6413 313.8493 -49283.8308 -26902.6150 310.9400 -93.3906 -75.4952 311504.7769 -6.2225 -5.5259 PRESSURE: 42213000 144.3 -273.939 183.96 -273.939 -684.748 -192.961 183.96 -192.961 -45.0818 GPRESSURE: 42213000 125.74 -390.104 116.243 -166.839 -511.027 -278.296 168.284 -116.386 -222.438 PRESSAVG: 42213000 2.17044 40.1048 -38.4429 40.1048 15.5784 -0.207027 -38.4429 -0.207027 25.2788 GPRESSAVG: 42213000 3.25276 39.826 -39.4135 38.5447 15.1392 0.443751 -36.8772 -3.14756 22.5825 TIMING: 42213000 CPU: 9433.23, 0.00897453/step Wall: 9433.23, 0.00897453/step, 19.4124 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42213000 1887.3449 10369.7162 6838.5080 84.5442 -67939.6473 -396.9589 0.0000 0.0000 21962.1669 -27194.3259 310.3585 -49156.4928 -27027.1483 310.7707 -195.1765 -202.5750 311363.7163 14.3425 13.6582 LDB: ============= START OF LOAD BALANCING ============== 9437.88 LDB: ============== END OF LOAD BALANCING =============== 9437.88 LDB: =============== DONE WITH MIGRATION ================ 9437.88 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9438.25 LDB: Largest compute 136 load 0.038394 is 12.7% of average load 0.303370 LDB: Average compute 0.011404 is 3.8% of average load 0.303370 LDB: TIME 9438.25 LOAD: AVG 0.30337 MAX 0.324346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9438.25 LOAD: AVG 0.30337 MAX 0.324346 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9438.25 LOAD: AVG 0.30337 MAX 0.321455 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9438.25 LDB: =============== DONE WITH MIGRATION ================ 9438.26 Info: useSync: 1 useProxySync: 0 PRESSURE: 42213500 130.116 -299.285 -122.335 -299.285 -99.2358 362.55 -122.335 362.55 295.276 GPRESSURE: 42213500 41.1522 -203.992 -225.441 -89.2641 38.4766 610.98 -200.917 392.825 321.754 PRESSAVG: 42213500 54.8089 38.3214 -17.5798 38.3214 33.5465 39.962 -17.5798 39.962 8.96946 GPRESSAVG: 42213500 54.9505 38.9583 -17.3272 39.2204 32.9614 41.4143 -17.5541 39.3535 9.18237 TIMING: 42213500 CPU: 9437.75, 0.00903641/step Wall: 9437.75, 0.00903641/step, 19.545 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42213500 1883.2021 10308.4643 6844.7895 93.1309 -67761.6307 -627.0421 0.0000 0.0000 21982.9616 -27276.1244 310.6523 -49259.0860 -27114.2711 310.4747 108.7189 133.7944 310162.0973 32.4416 32.3647 PRESSURE: 42214000 93.3289 -2.31015 171.236 -2.31015 232.09 -146.94 171.236 -146.94 1119.87 GPRESSURE: 42214000 136.301 1.12046 145.271 -124.05 111.013 -223.962 82.2849 -44.7203 1218.65 PRESSAVG: 42214000 -7.23291 32.4892 19.1018 32.4892 29.7446 53.0721 19.1018 53.0721 2.95322 GPRESSAVG: 42214000 -7.66638 34.4441 18.9356 32.5527 31.6698 54.6637 19.0125 53.0787 4.12969 TIMING: 42214000 CPU: 9442.27, 0.00905279/step Wall: 9442.27, 0.00905279/step, 19.5792 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42214000 1879.8550 10432.5620 6822.5249 81.6729 -67793.9274 -431.6620 0.0000 0.0000 21849.4142 -27159.5604 308.7651 -49008.9747 -26988.9343 310.9231 481.7634 488.6547 310304.6808 8.4883 9.3777 PRESSURE: 42214500 17.7891 -202.391 498.845 -202.391 463.488 287.29 498.845 287.29 387.923 GPRESSURE: 42214500 65.8294 -208.737 447.771 -211.351 551.011 175.613 327.448 171.95 332.464 PRESSAVG: 42214500 38.5365 45.0284 15.5687 45.0284 3.23168 59.0853 15.5687 59.0853 29.7264 GPRESSAVG: 42214500 37.8434 44.9492 18.7062 46.5313 4.18416 60.337 15.3447 57.5573 29.1651 TIMING: 42214500 CPU: 9446.78, 0.00901693/step Wall: 9446.78, 0.00901693/step, 19.5004 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42214500 1850.9296 10351.2942 6821.1521 77.9446 -67892.5874 -373.7995 0.0000 0.0000 21842.4226 -27322.6439 308.6663 -49165.0665 -27150.6187 309.9372 289.7334 316.4347 311704.9423 23.8315 23.7309 LDB: ============= START OF LOAD BALANCING ============== 9452.3 LDB: ============== END OF LOAD BALANCING =============== 9452.3 LDB: =============== DONE WITH MIGRATION ================ 9452.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9452.66 LDB: Largest compute 2485 load 0.038241 is 12.7% of average load 0.300851 LDB: Average compute 0.011336 is 3.8% of average load 0.300851 LDB: TIME 9452.66 LOAD: AVG 0.300851 MAX 0.325007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9452.67 LOAD: AVG 0.300851 MAX 0.325007 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9452.67 LOAD: AVG 0.300851 MAX 0.318741 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9452.67 LDB: =============== DONE WITH MIGRATION ================ 9452.67 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42215000 WRITING COORDINATES TO RESTART FILE AT STEP 42215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42215000 -242.765 -330.241 -88.5034 -330.241 -61.4484 168.054 -88.5034 168.054 -81.1388 GPRESSURE: 42215000 -99.2115 -429.869 50.3431 -287.549 -112.259 155.913 -229.97 196.618 -142.171 PRESSAVG: 42215000 21.2161 -9.29379 -15.8928 -9.29379 -10.3978 -40.6734 -15.8928 -40.6734 -46.7515 GPRESSAVG: 42215000 20.1729 -8.16435 -14.3429 -10.7901 -10.9971 -41.6811 -17.4522 -41.3486 -45.9478 TIMING: 42215000 CPU: 9451.28, 0.00898625/step Wall: 9451.28, 0.00898625/step, 19.4328 hours remaining, 3689.937500 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: 42215000 1827.9319 10405.7360 6840.0822 88.5332 -67577.7404 -733.3785 0.0000 0.0000 21828.2919 -27320.5438 308.4666 -49148.8356 -27160.4097 309.0362 -128.4507 -117.8807 311764.1082 -11.9777 -12.2573 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42215000 PRESSURE: 42215500 -412.321 123.381 -36.421 123.381 -469.004 -307.062 -36.421 -307.062 -152.527 GPRESSURE: 42215500 -292.693 75.5239 13.6736 39.6121 -493.642 -323.651 158.425 -298.991 -165.641 PRESSAVG: 42215500 -36.4314 -1.0963 -30.9464 -1.0963 66.7604 35.4582 -30.9464 35.4582 17.1126 GPRESSAVG: 42215500 -37.6434 -0.495257 -32.1869 0.552001 66.0398 35.4285 -28.9973 36.3793 16.4787 TIMING: 42215500 CPU: 9455.76, 0.00896568/step Wall: 9455.76, 0.00896568/step, 19.387 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42215500 1880.2564 10410.5358 6843.9360 87.5750 -67705.6269 -639.6749 0.0000 0.0000 21862.8063 -27260.1923 308.9544 -49122.9986 -27098.5692 310.2412 -344.6171 -317.3252 310440.1162 15.8139 14.9584 PRESSURE: 42216000 113.634 92.964 121.666 92.964 -113.539 -104.807 121.666 -104.807 131.324 GPRESSURE: 42216000 96.9972 113.453 243.059 61.438 -10.6715 -242.022 113.452 30.4115 110.181 PRESSAVG: 42216000 -46.4327 -14.4546 -20.8727 -14.4546 78.9792 25.3681 -20.8727 25.3681 -8.23526 GPRESSAVG: 42216000 -47.8888 -14.0221 -20.3208 -14.1092 80.6389 23.3339 -24.0743 25.2765 -10.2278 TIMING: 42216000 CPU: 9460.23, 0.00894417/step Wall: 9460.23, 0.00894417/step, 19.3393 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42216000 1882.1546 10234.0645 6835.1451 82.0739 -67775.1997 -481.0034 0.0000 0.0000 22081.2253 -27141.5397 312.0409 -49222.7650 -26957.6642 310.4271 43.8063 65.5023 311796.2010 8.1038 7.5074 PRESSURE: 42216500 15.643 -125.751 -135.791 -125.751 -63.0652 -210.05 -135.791 -210.05 428.578 GPRESSURE: 42216500 -195.321 -227.609 -163.687 -40.7533 203.16 -66.9245 -252.901 -301.592 387.691 PRESSAVG: 42216500 -34.8787 -10.3202 -75.3892 -10.3202 21.2582 -40.5933 -75.3892 -40.5933 7.98894 GPRESSAVG: 42216500 -35.437 -11.2415 -76.256 -11.4788 21.5494 -40.3392 -74.2871 -40.7886 8.71839 TIMING: 42216500 CPU: 9464.73, 0.00900901/step Wall: 9464.73, 0.00900901/step, 19.4782 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42216500 1886.9124 10293.3285 6873.4838 92.4671 -67660.8045 -550.7068 0.0000 0.0000 22275.2673 -26790.0521 314.7830 -49065.3193 -26606.5877 311.6081 127.0519 131.8434 310390.1599 -1.8772 -1.7231 LDB: ============= START OF LOAD BALANCING ============== 9466.68 LDB: ============== END OF LOAD BALANCING =============== 9466.68 LDB: =============== DONE WITH MIGRATION ================ 9466.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9467.04 LDB: Largest compute 2942 load 0.039277 is 13.1% of average load 0.300177 LDB: Average compute 0.011338 is 3.8% of average load 0.300177 LDB: TIME 9467.04 LOAD: AVG 0.300177 MAX 0.320648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9467.05 LOAD: AVG 0.300177 MAX 0.320648 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9467.05 LOAD: AVG 0.300177 MAX 0.318048 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9467.05 LDB: =============== DONE WITH MIGRATION ================ 9467.05 Info: useSync: 1 useProxySync: 0 PRESSURE: 42217000 -271.695 228.976 98.6963 228.976 -286.322 -59.4223 98.6963 -59.4223 16.8454 GPRESSURE: 42217000 -266.203 116.045 108.697 -40.1518 -197.337 -12.5333 310.327 -120.328 10.2862 PRESSAVG: 42217000 24.4741 30.4959 -94.6717 30.4959 -21.0949 8.68243 -94.6717 8.68243 9.51404 GPRESSAVG: 42217000 25.135 31.3616 -94.786 32.2388 -20.3026 9.81177 -90.6773 9.37413 8.3805 TIMING: 42217000 CPU: 9469.25, 0.00902823/step Wall: 9469.25, 0.00902823/step, 19.5185 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42217000 1869.8887 10490.4396 6835.6088 88.5452 -67475.6516 -704.1133 0.0000 0.0000 21982.2878 -26912.9948 310.6428 -48895.2826 -26738.7419 312.4107 -180.3904 -151.0848 312464.9911 4.2978 4.4043 PRESSURE: 42217500 174.851 502.091 178.45 502.091 -482.434 288.185 178.45 288.185 175.398 GPRESSURE: 42217500 158.57 370.189 265.099 479.32 -415.474 234.102 117.443 247.678 242.566 PRESSAVG: 42217500 15.9179 63.601 -34.1191 63.601 -12.7813 10.0931 -34.1191 10.0931 29.5095 GPRESSAVG: 42217500 16.2164 64.009 -35.3724 61.9143 -15.6667 9.80847 -32.8856 9.53368 30.9633 TIMING: 42217500 CPU: 9473.75, 0.00901224/step Wall: 9473.75, 0.00901224/step, 19.4827 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42217500 1852.6219 10333.8703 6812.9565 76.4440 -67626.8159 -631.5238 0.0000 0.0000 21800.1647 -27382.2822 308.0691 -49182.4469 -27225.2041 310.0809 -44.0616 -4.7792 310278.9112 10.8820 10.5043 PRESSURE: 42218000 633.111 -33.8197 -580.277 -33.8197 117.274 84.2072 -580.277 84.2072 -289.122 GPRESSURE: 42218000 742.952 -26.8557 -463.899 -27.6489 127.375 6.64133 -495.394 125.538 -240.418 PRESSAVG: 42218000 -44.794 39.1122 -5.01505 39.1122 33.328 -9.09139 -5.01505 -9.09139 9.34943 GPRESSAVG: 42218000 -42.795 38.1823 -2.7009 38.4094 34.1822 -9.75372 -5.93563 -8.2112 8.60818 TIMING: 42218000 CPU: 9478.25, 0.00899819/step Wall: 9478.25, 0.00899819/step, 19.4511 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42218000 1836.1142 10227.0260 6798.0304 102.4131 -67793.4243 -558.1936 0.0000 0.0000 22110.6650 -27277.3692 312.4570 -49388.0342 -27106.6469 309.1358 153.7543 209.9698 310319.1544 -0.7055 -0.0015 LDB: ============= START OF LOAD BALANCING ============== 9481.11 LDB: ============== END OF LOAD BALANCING =============== 9481.11 LDB: =============== DONE WITH MIGRATION ================ 9481.11 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9481.47 LDB: Largest compute 136 load 0.037002 is 12.3% of average load 0.301371 LDB: Average compute 0.011327 is 3.8% of average load 0.301371 LDB: TIME 9481.47 LOAD: AVG 0.301371 MAX 0.333281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9481.48 LOAD: AVG 0.301371 MAX 0.333281 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9481.48 LOAD: AVG 0.301371 MAX 0.31906 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9481.48 LDB: =============== DONE WITH MIGRATION ================ 9481.48 Info: useSync: 1 useProxySync: 0 PRESSURE: 42218500 412.899 -187.082 712.002 -187.082 -108.214 331.789 712.002 331.789 135.787 GPRESSURE: 42218500 407.244 -372.892 627.644 -35.1585 9.98276 440.906 538.108 80.2538 93.9414 PRESSAVG: 42218500 24.1134 33.0741 41.6712 33.0741 -56.1417 97.4245 41.6712 97.4245 2.26038 GPRESSAVG: 42218500 24.6384 34.6533 41.0303 33.687 -56.5924 98.4899 41.0044 97.6707 2.56764 TIMING: 42218500 CPU: 9482.77, 0.0090286/step Wall: 9482.77, 0.0090286/step, 19.5156 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42218500 1884.4743 10402.3027 6795.1003 89.4767 -67867.9278 -631.3018 0.0000 0.0000 22162.0414 -27165.8342 313.1830 -49327.8756 -26990.7669 310.2131 146.8239 170.3892 309961.1213 -9.9226 -9.7955 PRESSURE: 42219000 153.193 -339.394 -93.2981 -339.394 571.47 199.092 -93.2981 199.092 727.561 GPRESSURE: 42219000 218.027 -471.566 -158.601 -218.023 524.971 349.55 -187.87 281.393 729.339 PRESSAVG: 42219000 -38.397 -54.3755 19.5017 -54.3755 82.5644 26.1207 19.5017 26.1207 0.633982 GPRESSAVG: 42219000 -39.4366 -53.7852 18.1118 -57.0297 82.4589 26.6986 20.0707 26.7005 0.389969 TIMING: 42219000 CPU: 9487.27, 0.00901202/step Wall: 9487.27, 0.00901202/step, 19.4785 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42219000 1795.9706 10380.5113 6826.9629 84.6185 -67728.9754 -586.2314 0.0000 0.0000 22201.5741 -27025.5694 313.7417 -49227.1436 -26854.2205 311.0857 484.0746 490.7790 309604.6475 14.9338 14.4708 PRESSURE: 42219500 488.443 122.112 -169.916 122.112 361.698 31.2713 -169.916 31.2713 -476.305 GPRESSURE: 42219500 396.366 146.24 -21.7957 7.89727 550.569 -60.6711 -87.8217 -252.109 -533.367 PRESSAVG: 42219500 -36.1084 15.685 -4.7927 15.685 -13.1079 103.022 -4.7927 103.022 23.7812 GPRESSAVG: 42219500 -36.1238 16.7486 -4.97428 16.3994 -11.2607 102.515 -5.31497 103.016 21.5083 TIMING: 42219500 CPU: 9491.79, 0.00902967/step Wall: 9491.79, 0.00902967/step, 19.5154 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42219500 1898.6832 10450.2333 6779.6571 69.0680 -67436.5543 -756.7457 0.0000 0.0000 21911.3812 -27084.2771 309.6408 -48995.6583 -26907.5131 311.0759 124.6119 137.8559 311925.4886 -8.4784 -8.6254 LDB: ============= START OF LOAD BALANCING ============== 9495.55 LDB: ============== END OF LOAD BALANCING =============== 9495.55 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9495.55 LDB: ============= START OF LOAD BALANCING ============== 9495.91 LDB: Largest compute 2510 load 0.037948 is 12.6% of average load 0.300837 LDB: Average compute 0.011295 is 3.8% of average load 0.300837 LDB: TIME 9495.91 LOAD: AVG 0.300837 MAX 0.336111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9495.91 LOAD: AVG 0.300837 MAX 0.336111 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9495.92 LOAD: AVG 0.300837 MAX 0.31864 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9495.92 LDB: =============== DONE WITH MIGRATION ================ 9495.92 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42220000 WRITING COORDINATES TO RESTART FILE AT STEP 42220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42220000 348.561 58.509 25.3891 58.509 -559.379 -210.529 25.3891 -210.529 164.744 GPRESSURE: 42220000 415.33 38.1749 -82.8168 -6.73159 -517.892 -113.739 287.73 2.96218 113.825 PRESSAVG: 42220000 -1.86016 -16.4362 -5.35722 -16.4362 5.32334 30.1208 -5.35722 30.1208 20.0892 GPRESSAVG: 42220000 -1.00362 -17.5449 -7.14894 -13.7935 5.33057 29.2365 -4.98399 32.224 22.7328 TIMING: 42220000 CPU: 9496.35, 0.00912884/step Wall: 9496.35, 0.00912885/step, 19.7284 hours remaining, 3689.937500 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: 42220000 1840.7300 10321.7721 6801.6530 93.2743 -67617.5137 -702.4424 0.0000 0.0000 22006.8713 -27255.6554 310.9902 -49262.5266 -27078.8923 309.9619 -15.3582 3.7545 312163.1936 7.8508 9.0199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42220000 PRESSURE: 42220500 -92.7382 -65.4885 -186.375 -65.4885 131.684 106.985 -186.375 106.985 73.5512 GPRESSURE: 42220500 9.34317 -32.6471 -201.021 -69.8117 77.8128 -3.87517 -233.226 -244.514 -18.595 PRESSAVG: 42220500 6.63173 -19.249 -10.1041 -19.249 6.16777 21.9842 -10.1041 21.9842 -11.3939 GPRESSAVG: 42220500 7.99423 -18.6387 -9.3264 -19.2648 5.94396 21.4683 -12.5171 21.8814 -11.0128 TIMING: 42220500 CPU: 9500.94, 0.00916783/step Wall: 9500.94, 0.00916783/step, 19.8114 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42220500 1874.4680 10268.6756 6833.1997 78.0638 -67916.2021 -566.0645 0.0000 0.0000 21994.2007 -27433.6587 310.8112 -49427.8594 -27254.9995 309.5201 37.4990 22.8537 310973.0153 0.4685 0.9751 PRESSURE: 42221000 177.131 119.77 -97.9382 119.77 -305.882 -313.621 -97.9382 -313.621 -358.913 GPRESSURE: 42221000 26.4463 71.8919 -4.01489 208.872 -101.528 -285.986 -156.004 -74.9044 -361.071 PRESSAVG: 42221000 69.4271 6.70626 -15.0543 6.70626 -24.727 8.95245 -15.0543 8.95245 -11.8576 GPRESSAVG: 42221000 67.8676 7.13758 -14.8349 6.91095 -24.1008 10.6225 -14.1432 8.61695 -10.3923 TIMING: 42221000 CPU: 9505.53, 0.00918705/step Wall: 9505.53, 0.00918705/step, 19.8517 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42221000 1855.4302 10326.8126 6895.8640 89.2437 -67662.9253 -646.9811 0.0000 0.0000 21971.4669 -27171.0889 310.4899 -49142.5558 -27001.0525 309.3728 -162.5546 -145.3843 311946.9482 10.9475 11.1248 LDB: ============= START OF LOAD BALANCING ============== 9510.22 LDB: ============== END OF LOAD BALANCING =============== 9510.22 LDB: =============== DONE WITH MIGRATION ================ 9510.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9510.59 LDB: Largest compute 2942 load 0.037935 is 12.6% of average load 0.301155 LDB: Average compute 0.011357 is 3.8% of average load 0.301155 LDB: TIME 9510.59 LOAD: AVG 0.301155 MAX 0.328273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9510.59 LOAD: AVG 0.301155 MAX 0.328273 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9510.6 LOAD: AVG 0.301155 MAX 0.318366 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9510.6 LDB: =============== DONE WITH MIGRATION ================ 9510.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42221500 206.335 -240.524 109.796 -240.524 -37.3342 -14.8507 109.796 -14.8507 -257.791 GPRESSURE: 42221500 276.52 -288.658 188.36 -252.805 -169.886 78.4152 211.65 -79.1416 -172.232 PRESSAVG: 42221500 47.8883 -26.1814 44.3887 -26.1814 -87.9147 13.8137 44.3887 13.8137 -3.53179 GPRESSAVG: 42221500 49.1778 -25.7772 46.1133 -28.5733 -86.7562 13.7629 43.4507 15.0688 -4.42222 TIMING: 42221500 CPU: 9510.08, 0.00910779/step Wall: 9510.08, 0.00910779/step, 19.6792 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42221500 1845.6274 10251.3263 6835.8271 89.0897 -67763.8090 -579.3845 0.0000 0.0000 22001.9167 -27319.4063 310.9202 -49321.3230 -27136.9036 310.7155 -29.5968 -21.8659 310592.6726 -14.5194 -14.0002 PRESSURE: 42222000 147.826 -154.684 346.594 -154.684 364.371 18.9169 346.594 18.9169 1394.79 GPRESSURE: 42222000 276.98 -226.144 316.816 -51.6145 399.254 64.619 393.871 -110.949 1261.85 PRESSAVG: 42222000 107.856 37.3865 13.7691 37.3865 -53.9839 43.7476 13.7691 43.7476 -31.6725 GPRESSAVG: 42222000 108.19 36.9942 12.6313 37.795 -52.7421 44.8591 13.3786 41.7234 -33.1521 TIMING: 42222000 CPU: 9514.6, 0.00902723/step Wall: 9514.6, 0.00902723/step, 19.5038 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42222000 1833.4071 10327.6169 6818.5313 86.5016 -67855.5433 -535.7805 0.0000 0.0000 22006.6600 -27318.6068 310.9872 -49325.2669 -27150.4389 310.4702 635.6623 646.0283 310208.3525 7.4000 7.4320 PRESSURE: 42222500 597.895 -390.237 -71.7843 -390.237 568.847 -94.0425 -71.7843 -94.0425 27.5036 GPRESSURE: 42222500 504.8 -175.667 -143.196 -315.273 606.592 -194.592 -92.3015 -116.649 192.461 PRESSAVG: 42222500 61.0913 -17.561 -24.2421 -17.561 -31.003 16.2125 -24.2421 16.2125 37.5597 GPRESSAVG: 42222500 61.9152 -15.6715 -25.4722 -17.3668 -31.5867 15.7155 -24.5068 17.3039 37.7027 TIMING: 42222500 CPU: 9519.12, 0.00904802/step Wall: 9519.12, 0.00904802/step, 19.5475 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42222500 1818.2693 10288.9092 6853.9024 82.7359 -67635.4510 -640.0789 0.0000 0.0000 22111.1550 -27120.5582 312.4639 -49231.7132 -26949.0604 310.2696 398.0819 434.6176 310686.4474 22.5493 22.6771 LDB: ============= START OF LOAD BALANCING ============== 9524.71 LDB: ============== END OF LOAD BALANCING =============== 9524.71 LDB: =============== DONE WITH MIGRATION ================ 9524.71 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9525.08 LDB: Largest compute 2521 load 0.037873 is 12.6% of average load 0.301156 LDB: Average compute 0.011314 is 3.8% of average load 0.301156 LDB: TIME 9525.08 LOAD: AVG 0.301156 MAX 0.334875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9525.08 LOAD: AVG 0.301156 MAX 0.334875 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9525.08 LOAD: AVG 0.301156 MAX 0.319142 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9525.09 LDB: =============== DONE WITH MIGRATION ================ 9525.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 42223000 -270.779 57.0626 -17.5525 57.0626 -407.361 -116.747 -17.5525 -116.747 -567.644 GPRESSURE: 42223000 -150.995 -55.5269 -77.8202 91.0488 -484.21 -126.082 -152.513 -106.616 -537.91 PRESSAVG: 42223000 57.7374 -43.564 -21.7207 -43.564 28.4637 18.2607 -21.7207 18.2607 -3.72674 GPRESSAVG: 42223000 57.4321 -42.7278 -23.4798 -44.9903 28.819 19.9591 -22.6968 20.3279 -1.1563 TIMING: 42223000 CPU: 9523.69, 0.00913138/step Wall: 9523.69, 0.00913138/step, 19.7263 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42223000 1921.9253 10282.7440 6863.6158 79.5317 -67342.6793 -856.7135 0.0000 0.0000 22026.3693 -27025.2067 311.2657 -49051.5760 -26852.1726 311.0005 -415.2615 -391.0383 312533.1744 27.4914 28.3649 PRESSURE: 42223500 118.522 3.2983 -165.505 3.2983 -119.191 78.5596 -165.505 78.5596 -54.9214 GPRESSURE: 42223500 132.859 -93.0861 -95.0056 -62.834 -32.5527 -46.2281 -136.978 -57.9593 -70.7402 PRESSAVG: 42223500 55.9259 -36.8311 -28.462 -36.8311 -31.2478 71.9618 -28.462 71.9618 -2.42858 GPRESSAVG: 42223500 55.5057 -36.6632 -27.6399 -38.428 -29.5779 72.9887 -28.883 71.4896 -2.83559 TIMING: 42223500 CPU: 9528.23, 0.00907531/step Wall: 9528.23, 0.00907531/step, 19.6039 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42223500 1881.1500 10368.0887 6775.5901 79.8336 -67555.9274 -625.6876 0.0000 0.0000 22119.8890 -26957.0635 312.5873 -49076.9525 -26779.5419 311.3789 -18.5302 9.8552 310992.6518 7.4165 7.6974 PRESSURE: 42224000 -458.119 -169.851 5.47495 -169.851 141.185 -144.141 5.47495 -144.141 210.12 GPRESSURE: 42224000 -540.705 -116.133 25.0547 -93.6392 178.529 -53.0294 -97.2111 -164.77 294.42 PRESSAVG: 42224000 1.89729 -49.5278 49.0099 -49.5278 26.0077 16.8629 49.0099 16.8629 3.67454 GPRESSAVG: 42224000 2.0252 -49.0507 46.7668 -51.0359 26.5308 18.2556 52.4704 19.0132 3.83819 TIMING: 42224000 CPU: 9532.74, 0.00903482/step Wall: 9532.74, 0.00903482/step, 19.5152 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42224000 1839.0911 10310.8751 6810.0873 90.6553 -67721.0945 -548.5121 0.0000 0.0000 22097.8170 -27121.0808 312.2754 -49218.8978 -26950.0618 310.7322 -35.6046 -22.5853 310800.6089 10.5265 10.7981 PRESSURE: 42224500 -331.888 -74.0307 187.481 -74.0307 -877.135 86.6152 187.481 86.6152 112.555 GPRESSURE: 42224500 -269.844 -43.1541 47.6928 106.626 -833.596 77.3048 34.4088 74.325 16.8231 PRESSAVG: 42224500 -30.7301 -30.3279 33.4632 -30.3279 7.09514 -0.149455 33.4632 -0.149455 22.9272 GPRESSAVG: 42224500 -28.9245 -30.6242 31.6441 -31.3412 5.50956 -2.04304 34.6483 1.41433 23.6351 TIMING: 42224500 CPU: 9537.26, 0.00903795/step Wall: 9537.26, 0.00903795/step, 19.5207 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42224500 1870.9059 10399.5458 6796.7901 89.2364 -67691.9192 -560.0051 0.0000 0.0000 21929.3663 -27166.0798 309.8949 -49095.4461 -26996.6676 310.2914 -365.4893 -362.2056 311224.5741 -0.2359 0.0734 LDB: ============= START OF LOAD BALANCING ============== 9539.21 LDB: ============== END OF LOAD BALANCING =============== 9539.21 LDB: =============== DONE WITH MIGRATION ================ 9539.21 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9539.57 LDB: Largest compute 90 load 0.037736 is 12.5% of average load 0.301006 LDB: Average compute 0.011323 is 3.8% of average load 0.301006 LDB: TIME 9539.57 LOAD: AVG 0.301006 MAX 0.323822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9539.58 LOAD: AVG 0.301006 MAX 0.323822 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9539.58 LOAD: AVG 0.301006 MAX 0.319054 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9539.58 LDB: =============== DONE WITH MIGRATION ================ 9539.58 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42225000 WRITING COORDINATES TO RESTART FILE AT STEP 42225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42225000 564.41 228.73 388.603 228.73 498.659 67.1867 388.603 67.1867 298.309 GPRESSURE: 42225000 668.745 225.003 309.469 460.133 434.529 117.563 181.015 116.326 266.891 PRESSAVG: 42225000 8.03604 -6.63124 -31.344 -6.63124 -1.3531 10.6344 -31.344 10.6344 -19.5536 GPRESSAVG: 42225000 7.94516 -6.52402 -31.9209 -7.55451 0.313386 11.5754 -31.9073 9.53426 -20.7949 TIMING: 42225000 CPU: 9541.76, 0.00899959/step Wall: 9541.76, 0.0089996/step, 19.4366 hours remaining, 3689.937500 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: 42225000 1811.3297 10309.4871 6829.5278 73.7661 -67758.2874 -565.7864 0.0000 0.0000 22021.2481 -27278.7150 311.1934 -49299.9631 -27101.4119 310.0726 453.7926 456.7218 311201.0366 -4.2902 -4.1788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42225000 WRITING VELOCITIES TO RESTART FILE AT STEP 42225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42225500 256.124 67.7647 100.575 67.7647 -329.953 4.26083 100.575 4.26083 383.644 GPRESSURE: 42225500 262.115 126.918 136.124 11.4898 -306.915 -100.49 73.4841 173.192 359.407 PRESSAVG: 42225500 -3.83522 25.6665 -10.5937 25.6665 -7.64954 9.69485 -10.5937 9.69485 -6.31942 GPRESSAVG: 42225500 -5.09947 23.6186 -8.06947 26.795 -6.27867 8.75505 -13.526 9.39597 -7.68645 TIMING: 42225500 CPU: 9546.24, 0.00895802/step Wall: 9546.24, 0.00895802/step, 19.3456 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42225500 1870.0044 10389.3829 6832.3820 80.9858 -67947.5157 -457.5332 0.0000 0.0000 22036.2628 -27196.0309 311.4056 -49232.2938 -27024.4615 310.3412 103.2714 104.8691 311895.2792 -5.9347 -6.3549 PRESSURE: 42226000 -246.592 -53.3842 186.751 -53.3842 -788.649 -280.184 186.751 -280.184 -78.7088 GPRESSURE: 42226000 -285.14 71.9533 185.028 1.42746 -734.733 -311.182 188.447 -182.171 10.8277 PRESSAVG: 42226000 48.5503 14.546 70.003 14.546 -42.27 0.27805 70.003 0.27805 5.81463 GPRESSAVG: 42226000 49.3434 14.4782 69.91 13.0799 -42.8386 -0.899715 72.6137 3.74291 7.35907 TIMING: 42226000 CPU: 9550.74, 0.00898919/step Wall: 9550.74, 0.00898919/step, 19.4117 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42226000 1861.0491 10274.2481 6779.9719 76.1072 -67613.5618 -619.7010 0.0000 0.0000 21820.7471 -27421.1393 308.3600 -49241.8864 -27248.7562 309.2306 -371.3168 -336.3483 313211.7446 4.0316 4.6213 LDB: ============= START OF LOAD BALANCING ============== 9553.58 LDB: ============== END OF LOAD BALANCING =============== 9553.58 LDB: =============== DONE WITH MIGRATION ================ 9553.58 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9553.94 LDB: Largest compute 136 load 0.038936 is 12.9% of average load 0.301266 LDB: Average compute 0.011334 is 3.8% of average load 0.301266 LDB: TIME 9553.94 LOAD: AVG 0.301266 MAX 0.327435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9553.94 LOAD: AVG 0.301266 MAX 0.327435 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9553.95 LOAD: AVG 0.301266 MAX 0.319242 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9553.95 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9553.95 PRESSURE: 42226500 422.585 -333.68 445.184 -333.68 -1.13954 201.083 445.184 201.083 -330.792 GPRESSURE: 42226500 359.739 -471.077 471.415 -9.99212 -33.0272 258.846 256.178 93.3269 -199.496 PRESSAVG: 42226500 63.4082 1.20651 35.0062 1.20651 -73.7431 29.0894 35.0062 29.0894 -8.95053 GPRESSAVG: 42226500 62.6099 1.60065 35.0055 -0.282268 -73.428 30.382 36.3628 25.2969 -8.80593 TIMING: 42226500 CPU: 9555.22, 0.00896764/step Wall: 9555.22, 0.00896764/step, 19.3639 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42226500 1863.0065 10374.2423 6804.2501 81.8875 -67861.4662 -485.8152 0.0000 0.0000 22006.5533 -27217.3416 310.9857 -49223.8949 -27053.1236 310.5296 30.2179 42.4053 311286.4024 -6.4285 -6.5414 PRESSURE: 42227000 -128.337 145.605 138.974 145.605 -445.655 -244.856 138.974 -244.856 66.7811 GPRESSURE: 42227000 -125.187 131.582 98.5994 21.3422 -271.258 -246.425 141.749 -118.45 -57.5451 PRESSAVG: 42227000 69.4899 -2.30412 35.4913 -2.30412 -71.3912 -1.30624 35.4913 -1.30624 -15.4543 GPRESSAVG: 42227000 70.7378 -3.47367 36.093 -0.791477 -69.9966 -2.46503 34.6353 0.262574 -17.0443 TIMING: 42227000 CPU: 9559.73, 0.00901981/step Wall: 9559.73, 0.00901981/step, 19.4753 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42227000 1846.8137 10261.0928 6817.0333 78.0623 -68059.0134 -618.7151 0.0000 0.0000 21989.5519 -27685.1744 310.7455 -49674.7264 -27514.4340 309.0454 -169.0705 -151.3301 310885.9427 -5.7852 -5.4344 PRESSURE: 42227500 265.535 -171.737 151.717 -171.737 -337.814 154.957 151.717 154.957 213.717 GPRESSURE: 42227500 431.599 -190.104 105.884 -126.072 -325.827 381.63 282.178 213.71 165.459 PRESSAVG: 42227500 98.1603 75.9531 -18.2253 75.9531 -62.9355 37.0942 -18.2253 37.0942 18.24 GPRESSAVG: 42227500 98.7811 77.0215 -20.5064 78.6696 -64.0606 37.4103 -19.9146 35.0178 18.0676 TIMING: 42227500 CPU: 9564.2, 0.00894658/step Wall: 9564.2, 0.00894658/step, 19.3159 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42227500 1836.9755 10289.9882 6841.0665 89.7346 -68050.1358 -644.2409 0.0000 0.0000 21988.4935 -27648.1185 310.7305 -49636.6120 -27469.6210 309.1778 47.1460 90.4104 310202.9580 17.8216 17.5960 LDB: ============= START OF LOAD BALANCING ============== 9567.96 LDB: ============== END OF LOAD BALANCING =============== 9567.96 LDB: =============== DONE WITH MIGRATION ================ 9567.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9568.32 LDB: Largest compute 136 load 0.037658 is 12.5% of average load 0.301471 LDB: Average compute 0.011372 is 3.8% of average load 0.301471 LDB: TIME 9568.33 LOAD: AVG 0.301471 MAX 0.32353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9568.33 LOAD: AVG 0.301471 MAX 0.32353 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9568.33 LOAD: AVG 0.301471 MAX 0.318604 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9568.33 LDB: =============== DONE WITH MIGRATION ================ 9568.33 Info: useSync: 1 useProxySync: 0 PRESSURE: 42228000 117.341 -136.911 -177.387 -136.911 -534.067 222.486 -177.387 222.486 -49.1621 GPRESSURE: 42228000 67.2787 -285.565 -334.78 -103.494 -393.932 232.289 -17.7695 95.886 -95.9276 PRESSAVG: 42228000 43.0882 4.15356 30.7177 4.15356 -35.2413 61.0516 30.7177 61.0516 25.389 GPRESSAVG: 42228000 42.685 4.07192 32.7314 3.16275 -36.4238 62.5774 31.2917 60.4876 23.7941 TIMING: 42228000 CPU: 9568.73, 0.00905996/step Wall: 9568.73, 0.00905996/step, 19.5594 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42228000 1882.2705 10414.3787 6849.3495 77.6128 -68224.7789 -540.3977 0.0000 0.0000 22027.5108 -27514.0543 311.2819 -49541.5651 -27334.6449 308.4001 -155.2961 -140.8602 310087.5059 11.0786 10.0184 PRESSURE: 42228500 24.3956 136.459 -71.889 136.459 211.873 -209.788 -71.889 -209.788 209.613 GPRESSURE: 42228500 47.0943 -19.3276 -14.0324 91.8944 184.997 -296.653 49.9634 -24.3293 178.562 PRESSAVG: 42228500 -4.7217 34.4499 68.4069 34.4499 52.9103 1.37783 68.4069 1.37783 -16.8973 GPRESSAVG: 42228500 -2.81431 33.2686 70.6305 32.8599 51.9395 2.87554 68.0814 3.45481 -15.7697 TIMING: 42228500 CPU: 9573.2, 0.0089313/step Wall: 9573.2, 0.0089313/step, 19.2805 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42228500 1857.9130 10435.4319 6816.1357 88.6155 -67917.8916 -567.6316 0.0000 0.0000 22114.6799 -27172.7473 312.5137 -49287.4272 -27003.0129 309.3334 148.6273 136.8843 310788.6751 10.4304 11.1185 PRESSURE: 42229000 54.8411 -152.118 112.155 -152.118 -68.3863 -93.914 112.155 -93.914 919.009 GPRESSURE: 42229000 83.2139 -46.8126 89.7841 -81.726 -50.9223 54.8417 97.0352 -97.3079 857.34 PRESSAVG: 42229000 69.0124 41.4159 26.613 41.4159 -85.5115 19.7425 26.613 19.7425 8.34169 GPRESSAVG: 42229000 69.5055 41.0805 26.9915 41.8546 -84.6548 20.728 25.283 19.6528 8.45998 TIMING: 42229000 CPU: 9577.72, 0.00904601/step Wall: 9577.72, 0.00904601/step, 19.5268 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42229000 1848.4725 10391.2382 6858.9040 82.6536 -68079.5435 -389.8824 0.0000 0.0000 21833.2647 -27454.8928 308.5369 -49288.1575 -27290.5543 310.2065 301.8213 296.5439 309948.0515 -2.7191 -2.2298 LDB: ============= START OF LOAD BALANCING ============== 9582.37 LDB: ============== END OF LOAD BALANCING =============== 9582.37 LDB: =============== DONE WITH MIGRATION ================ 9582.37 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9582.73 LDB: Largest compute 136 load 0.039327 is 13.0% of average load 0.301581 LDB: Average compute 0.011384 is 3.8% of average load 0.301581 LDB: TIME 9582.74 LOAD: AVG 0.301581 MAX 0.324687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9582.74 LOAD: AVG 0.301581 MAX 0.324687 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9582.74 LOAD: AVG 0.301581 MAX 0.319309 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9582.74 LDB: =============== DONE WITH MIGRATION ================ 9582.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 42229500 -14.3673 -295.997 -311.214 -295.997 7.27907 -339.248 -311.214 -339.248 57.961 GPRESSURE: 42229500 91.1319 -442.039 -340.554 -271.371 -75.54 -252.807 -210.313 -57.7487 107.797 PRESSAVG: 42229500 21.9474 46.2226 -26.5364 46.2226 -56.4787 -59.4061 -26.5364 -59.4061 -1.61776 GPRESSAVG: 42229500 19.2391 45.1887 -28.8672 45.459 -56.4325 -60.0329 -28.0513 -58.2945 -0.913099 TIMING: 42229500 CPU: 9582.23, 0.00901682/step Wall: 9582.23, 0.00901682/step, 19.4626 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42229500 1887.9158 10386.2491 6862.7900 97.6122 -68091.3928 -469.3540 0.0000 0.0000 22025.0911 -27301.0887 311.2477 -49326.1798 -27136.5766 310.3467 16.9576 41.1296 309624.1706 -12.0497 -12.7022 WRITING COORDINATES TO DCD FILE AT STEP 42230000 WRITING COORDINATES TO RESTART FILE AT STEP 42230000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42230000 10.176 -105.82 383.911 -105.82 392.602 -580.171 383.911 -580.171 198.615 GPRESSURE: 42230000 -61.773 92.0782 351.769 137.623 406.663 -477.112 344.262 -421.095 273.266 PRESSAVG: 42230000 55.3923 30.6797 62.8298 30.6797 -27.1189 -8.9896 62.8298 -8.9896 4.5065 GPRESSAVG: 42230000 55.4404 33.7824 62.4991 33.4872 -24.2538 -8.35502 63.7923 -8.03407 3.93321 TIMING: 42230000 CPU: 9586.73, 0.00900047/step Wall: 9586.73, 0.00900047/step, 19.426 hours remaining, 3689.937500 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: 42230000 1881.2063 10365.8734 6839.6018 87.0838 -68194.1788 -439.1995 0.0000 0.0000 22188.5216 -27271.0913 313.5572 -49459.6130 -27102.0125 309.8603 200.4647 206.0520 309862.2683 10.9266 11.7066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42230000 WRITING VELOCITIES TO RESTART FILE AT STEP 42230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42230500 245.66 60.4907 16.4336 60.4907 305.284 115.428 16.4336 115.428 923.088 GPRESSURE: 42230500 375.553 -42.2542 28.4997 -5.19844 315.818 66.4251 172.832 110.269 864.264 PRESSAVG: 42230500 26.2003 1.21833 36.0216 1.21833 -20.2076 10.9887 36.0216 10.9887 19.253 GPRESSAVG: 42230500 24.8821 -0.503222 35.8541 -1.02353 -21.8968 11.4206 35.4123 10.6515 18.8051 TIMING: 42230500 CPU: 9591.36, 0.00926621/step Wall: 9591.36, 0.00926621/step, 19.9983 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42230500 1807.5235 10321.4256 6923.2424 76.0835 -67783.6198 -460.3409 0.0000 0.0000 21752.5136 -27363.1722 307.3958 -49115.6858 -27186.5939 310.5054 491.3437 518.5451 310238.3570 8.4152 7.2635 LDB: ============= START OF LOAD BALANCING ============== 9596.93 LDB: ============== END OF LOAD BALANCING =============== 9596.93 LDB: =============== DONE WITH MIGRATION ================ 9596.94 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9597.3 LDB: Largest compute 136 load 0.038226 is 12.6% of average load 0.302838 LDB: Average compute 0.011361 is 3.8% of average load 0.302838 LDB: TIME 9597.3 LOAD: AVG 0.302838 MAX 0.328933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9597.31 LOAD: AVG 0.302838 MAX 0.328933 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9597.31 LOAD: AVG 0.302838 MAX 0.321004 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9597.31 LDB: =============== DONE WITH MIGRATION ================ 9597.31 Info: useSync: 1 useProxySync: 0 PRESSURE: 42231000 -261.96 -331.754 -46.2691 -331.754 150.847 -137.532 -46.2691 -137.532 -700.977 GPRESSURE: 42231000 -297.411 -431.489 123.783 -262.387 -125.391 -180.117 82.1385 -71.839 -392.66 PRESSAVG: 42231000 -10.71 24.8821 -40.4494 24.8821 -22.3377 27.0471 -40.4494 27.0471 17.2753 GPRESSAVG: 42231000 -9.90834 26.7047 -40.4568 24.883 -25.2485 25.371 -40.485 27.8755 17.7516 TIMING: 42231000 CPU: 9595.9, 0.00908209/step Wall: 9595.9, 0.00908209/step, 19.5997 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42231000 1847.5940 10214.1214 6822.9970 76.8040 -67727.4475 -689.2109 0.0000 0.0000 21853.6025 -27601.5396 308.8243 -49455.1421 -27430.5791 310.1496 -270.6966 -271.8206 311171.1609 -5.2575 -5.8017 PRESSURE: 42231500 267.238 -126.32 -146.795 -126.32 238.444 -215.801 -146.795 -215.801 -348.727 GPRESSURE: 42231500 166.529 -211.828 -105.193 -76.5406 231.085 -114.78 -225.133 -59.5761 -231.938 PRESSAVG: 42231500 44.5246 3.39184 46.7442 3.39184 13.2216 -43.0782 46.7442 -43.0782 29.6746 GPRESSAVG: 42231500 44.0107 2.66546 47.096 2.85649 14.3442 -42.5817 47.1835 -43.9541 29.5643 TIMING: 42231500 CPU: 9600.35, 0.00889758/step Wall: 9600.35, 0.00889758/step, 19.2002 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42231500 1850.3737 10169.1238 6876.5930 81.7000 -67733.4721 -671.9171 0.0000 0.0000 21998.1600 -27429.4387 310.8671 -49427.5987 -27251.8743 308.7176 52.3183 55.2252 309779.4177 29.1402 29.3064 PRESSURE: 42232000 394.761 -136.321 -15.259 -136.321 1.32773 170.57 -15.259 170.57 -528.865 GPRESSURE: 42232000 367.962 -116.963 140.735 -205.915 55.0497 110.44 183.6 201.898 -447.552 PRESSAVG: 42232000 -0.171275 -52.0811 7.8277 -52.0811 39.8074 1.88934 7.8277 1.88934 0.440661 GPRESSAVG: 42232000 -2.11884 -53.2016 8.64533 -51.6797 39.3371 2.01703 10.9052 3.70715 -0.638564 TIMING: 42232000 CPU: 9604.81, 0.00892308/step Wall: 9604.81, 0.00892308/step, 19.254 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42232000 1830.2401 10333.2333 6861.7197 81.6734 -67947.4600 -483.4521 0.0000 0.0000 21858.6068 -27465.4390 308.8950 -49324.0457 -27300.2262 308.8794 -44.2588 -8.1800 310102.2398 13.3589 12.1932 PRESSURE: 42232500 -223.349 209.293 -36.9932 209.293 -324.71 -334.762 -36.9932 -334.762 14.7465 GPRESSURE: 42232500 -230.928 129.027 -85.5079 32.4391 -352.742 -174.573 -52.2835 -240.221 67.0446 PRESSAVG: 42232500 34.8383 -1.89649 -4.07092 -1.89649 -41.3799 -13.4133 -4.07092 -13.4133 -1.90399 GPRESSAVG: 42232500 34.437 -0.738521 -5.20124 -1.15841 -39.2124 -13.5556 -5.05166 -13.5477 -3.3166 TIMING: 42232500 CPU: 9609.29, 0.00894536/step Wall: 9609.29, 0.00894536/step, 19.3009 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42232500 1872.9037 10264.3034 6802.8125 83.2508 -67794.6125 -646.3473 0.0000 0.0000 21884.9274 -27532.7619 309.2670 -49417.6893 -27354.6674 309.1811 -177.7709 -172.2084 311485.6510 -2.8152 -2.6973 LDB: ============= START OF LOAD BALANCING ============== 9611.23 LDB: ============== END OF LOAD BALANCING =============== 9611.23 LDB: =============== DONE WITH MIGRATION ================ 9611.23 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9611.59 LDB: Largest compute 90 load 0.038496 is 12.8% of average load 0.301085 LDB: Average compute 0.011357 is 3.8% of average load 0.301085 LDB: TIME 9611.59 LOAD: AVG 0.301085 MAX 0.325841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9611.59 LOAD: AVG 0.301085 MAX 0.325841 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9611.59 LOAD: AVG 0.301085 MAX 0.319104 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9611.6 LDB: =============== DONE WITH MIGRATION ================ 9611.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42233000 -768.172 -29.1648 -131.703 -29.1648 -126.037 125.582 -131.703 125.582 -126.306 GPRESSURE: 42233000 -660.266 -96.1256 -161.264 -47.6555 -250.086 57.7573 53.8181 41.0978 -104.737 PRESSAVG: 42233000 -42.1114 43.2103 27.6816 43.2103 27.3576 -17.6968 27.6816 -17.6968 -4.4611 GPRESSAVG: 42233000 -41.7693 42.6919 27.9302 44.4391 30.1828 -19.106 27.4148 -18.4058 -5.43129 TIMING: 42233000 CPU: 9613.75, 0.00891791/step Wall: 9613.75, 0.00891791/step, 19.2404 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42233000 1858.3319 10349.6198 6841.7977 79.3836 -67763.8825 -522.0249 0.0000 0.0000 21810.4049 -27346.3696 308.2138 -49156.7745 -27187.9235 308.8317 -340.1716 -338.3629 311979.5301 -6.4050 -5.6726 PRESSURE: 42233500 119.906 -147.925 -129.755 -147.925 -55.9022 159.672 -129.755 159.672 -269.113 GPRESSURE: 42233500 141.034 -104.755 -188.491 -57.6531 -138.072 129.972 -62.3315 153.689 -163.675 PRESSAVG: 42233500 -14.5824 26.7492 -23.0321 26.7492 -21.3327 3.93749 -23.0321 3.93749 15.9011 GPRESSAVG: 42233500 -14.6758 25.9074 -23.2373 26.2452 -23.466 5.68175 -21.0545 3.74665 17.2118 TIMING: 42233500 CPU: 9618.21, 0.00893507/step Wall: 9618.21, 0.00893507/step, 19.2762 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42233500 1872.9490 10298.4163 6829.8340 88.5939 -67609.9161 -771.8194 0.0000 0.0000 21980.7225 -27311.2199 310.6207 -49291.9424 -27129.1560 309.3416 -68.3698 -53.5711 310583.4306 -6.6714 -6.9767 PRESSURE: 42234000 501.2 -113.456 -25.7551 -113.456 227.643 -265.819 -25.7551 -265.819 296.322 GPRESSURE: 42234000 464.565 -69.3458 -4.6319 -163.754 437.932 -295.835 33.5864 -229.775 110.612 PRESSAVG: 42234000 2.62563 26.5832 10.4079 26.5832 -21.0471 22.6322 10.4079 22.6322 32.4431 GPRESSAVG: 42234000 2.40016 27.3683 14.1479 27.8394 -20.0281 23.9205 9.23646 23.4541 32.7234 TIMING: 42234000 CPU: 9622.7, 0.00897604/step Wall: 9622.7, 0.00897603/step, 19.3633 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42234000 1892.7933 10312.6817 6864.1644 79.3450 -67852.9589 -533.8871 0.0000 0.0000 21868.1489 -27369.7127 309.0299 -49237.8616 -27199.3161 309.4874 341.7216 337.7031 311251.6212 4.6739 5.0318 LDB: ============= START OF LOAD BALANCING ============== 9625.55 LDB: ============== END OF LOAD BALANCING =============== 9625.55 LDB: =============== DONE WITH MIGRATION ================ 9625.55 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9625.91 LDB: Largest compute 136 load 0.038449 is 12.7% of average load 0.301927 LDB: Average compute 0.011340 is 3.8% of average load 0.301927 LDB: TIME 9625.91 LOAD: AVG 0.301927 MAX 0.327173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9625.92 LOAD: AVG 0.301927 MAX 0.327173 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9625.92 LOAD: AVG 0.301927 MAX 0.319838 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9625.92 LDB: =============== DONE WITH MIGRATION ================ 9625.92 Info: useSync: 1 useProxySync: 0 PRESSURE: 42234500 -208.777 -194.744 133.52 -194.744 500.013 164.132 133.52 164.132 -238.811 GPRESSURE: 42234500 -126.185 -255.932 13.4195 -27.4166 365.761 272.459 131.422 98.3289 -119.988 PRESSAVG: 42234500 -37.4298 8.70939 58.4256 8.70939 16.2061 -2.35156 58.4256 -2.35156 -6.02805 GPRESSAVG: 42234500 -37.9214 8.65761 56.2237 8.30186 19.6463 -2.99172 57.1489 -2.60325 -5.52868 TIMING: 42234500 CPU: 9627.21, 0.00901424/step Wall: 9627.21, 0.00901425/step, 19.4445 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42234500 1858.7027 10406.8428 6877.7513 72.5733 -67662.2215 -744.8311 0.0000 0.0000 22169.7302 -27021.4523 313.2917 -49191.1825 -26832.9900 311.3329 17.4752 39.8627 311257.9242 -9.0839 -7.9346 PRESSURE: 42235000 -418.404 282.189 -512.297 282.189 -181.963 -54.3117 -512.297 -54.3117 244.859 GPRESSURE: 42235000 -349.994 238.923 -442.566 392.754 -102.78 -23.7957 -452.912 95.4561 124.602 PRESSAVG: 42235000 25.1447 44.6259 -14.2079 44.6259 1.94462 25.4735 -14.2079 25.4735 -1.8817 GPRESSAVG: 42235000 25.2758 46.1582 -14.3552 42.9536 2.70922 26.6344 -13.0934 26.3296 -1.90183 TIMING: 42235000 CPU: 9631.72, 0.00902685/step Wall: 9631.72, 0.00902685/step, 19.4704 hours remaining, 3689.937500 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: 42235000 1897.2109 10413.8195 6813.0424 82.3261 -67420.6362 -766.7784 0.0000 0.0000 22086.0905 -26894.9252 312.1097 -48981.0157 -26726.2816 312.1231 -118.5027 -109.3905 311399.7510 8.4026 8.6944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42235000 WRITING COORDINATES TO DCD FILE AT STEP 42235000 WRITING COORDINATES TO RESTART FILE AT STEP 42235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42235500 -232.377 -203.25 407.689 -203.25 61.466 -276.948 407.689 -276.948 346.61 GPRESSURE: 42235500 -262.683 -60.5557 602.388 -190.382 107.2 -310.634 181.115 -251.245 384.362 PRESSAVG: 42235500 -23.3699 10.1212 -26.8435 10.1212 -45.1452 -7.98853 -26.8435 -7.98853 7.70517 GPRESSAVG: 42235500 -22.0338 12.674 -25.473 10.0404 -45.4295 -6.74431 -29.0813 -7.6671 6.32351 TIMING: 42235500 CPU: 9636.22, 0.00899594/step Wall: 9636.22, 0.00899595/step, 19.4025 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42235500 1873.5964 10380.3724 6893.8395 84.3388 -67863.6770 -477.8524 0.0000 0.0000 22016.0292 -27093.3531 311.1196 -49109.3824 -26919.1502 312.1188 58.5666 76.2932 312772.0911 -20.2700 -20.3799 LDB: ============= START OF LOAD BALANCING ============== 9639.96 LDB: ============== END OF LOAD BALANCING =============== 9639.96 LDB: =============== DONE WITH MIGRATION ================ 9639.96 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9640.33 LDB: Largest compute 136 load 0.038503 is 12.7% of average load 0.302182 LDB: Average compute 0.011360 is 3.8% of average load 0.302182 LDB: TIME 9640.33 LOAD: AVG 0.302182 MAX 0.336247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9640.34 LOAD: AVG 0.302182 MAX 0.336247 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9640.34 LOAD: AVG 0.302182 MAX 0.320083 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9640.34 LDB: =============== DONE WITH MIGRATION ================ 9640.34 Info: useSync: 1 useProxySync: 0 PRESSURE: 42236000 239.676 -80.641 136.132 -80.641 -510.277 11.0247 136.132 11.0247 416.691 GPRESSURE: 42236000 199.35 -0.02919 200.35 -71.8329 -370.914 -10.7659 54.5439 -74.8278 366.744 PRESSAVG: 42236000 12.6924 -70.5985 40.5016 -70.5985 -8.11446 32.3593 40.5016 32.3593 -8.24937 GPRESSAVG: 42236000 12.1611 -73.5295 39.3274 -72.0777 -9.66488 33.0186 38.0399 35.1715 -7.77609 TIMING: 42236000 CPU: 9640.73, 0.00901968/step Wall: 9640.73, 0.00901968/step, 19.4524 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42236000 1886.6141 10327.1551 6838.8637 83.5430 -67802.6280 -596.8167 0.0000 0.0000 22040.0079 -27223.2609 311.4585 -49263.2687 -27046.6596 310.5565 48.6965 65.0597 311114.4460 -1.2238 -1.7600 PRESSURE: 42236500 -23.5931 -15.9394 -74.6479 -15.9394 112.93 -53.4047 -74.6479 -53.4047 -118.756 GPRESSURE: 42236500 172.423 94.4242 -221.093 137.235 -44.1141 -290.455 104.519 34.5667 -140.414 PRESSAVG: 42236500 32.3126 22.6379 27.1573 22.6379 -62.4335 -20.788 27.1573 -20.788 -4.74025 GPRESSAVG: 42236500 32.91 23.1097 27.5869 22.1662 -63.9325 -20.0365 28.7894 -23.0039 -3.18843 TIMING: 42236500 CPU: 9645.2, 0.00894186/step Wall: 9645.2, 0.00894186/step, 19.2834 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42236500 1880.8466 10403.0963 6883.0697 95.9804 -67797.4179 -641.4041 0.0000 0.0000 22050.8333 -27124.9957 311.6115 -49175.8289 -26953.9542 310.7392 -9.8062 -4.0351 311317.7661 -11.6204 -11.4036 PRESSURE: 42237000 -396.945 84.634 -260.451 84.634 -333.34 30.6111 -260.451 30.6111 137.916 GPRESSURE: 42237000 -405.91 263.352 -157.608 118.029 -164.775 15.4172 -100.857 -76.0897 51.5823 PRESSAVG: 42237000 78.9417 9.61983 5.31375 9.61983 -81.6494 -6.04259 5.31375 -6.04259 -4.32529 GPRESSAVG: 42237000 77.3587 9.78152 5.6545 9.08007 -82.697 -5.71819 4.34367 -5.77699 -4.4222 TIMING: 42237000 CPU: 9649.67, 0.00892969/step Wall: 9649.67, 0.0089297/step, 19.2559 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42237000 1914.0260 10364.8422 6772.7935 82.9005 -67694.9713 -672.6625 0.0000 0.0000 21950.1705 -27282.9011 310.1889 -49233.0716 -27106.0223 310.7866 -197.4563 -173.0341 311734.5626 -2.3443 -3.2535 LDB: ============= START OF LOAD BALANCING ============== 9654.25 LDB: ============== END OF LOAD BALANCING =============== 9654.25 LDB: =============== DONE WITH MIGRATION ================ 9654.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9654.61 LDB: Largest compute 2616 load 0.037323 is 12.4% of average load 0.302151 LDB: Average compute 0.011375 is 3.8% of average load 0.302151 LDB: TIME 9654.61 LOAD: AVG 0.302151 MAX 0.326206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9654.61 LOAD: AVG 0.302151 MAX 0.326206 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9654.62 LOAD: AVG 0.302151 MAX 0.318305 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9654.62 LDB: =============== DONE WITH MIGRATION ================ 9654.62 Info: useSync: 1 useProxySync: 0 PRESSURE: 42237500 320.939 -173.787 -470.236 -173.787 18.2 -27.1167 -470.236 -27.1167 53.8661 GPRESSURE: 42237500 309.283 -269.539 -414.742 -60.2513 44.2176 99.7302 -384.976 -91.0651 33.0715 PRESSAVG: 42237500 24.6989 11.9162 32.2525 11.9162 -77.3026 49.8665 32.2525 49.8665 -22.0566 GPRESSAVG: 42237500 24.032 11.2073 33.9434 12.57 -78.4428 51.1302 29.5998 50.3595 -22.6206 TIMING: 42237500 CPU: 9654.1, 0.00886598/step Wall: 9654.1, 0.00886598/step, 19.1173 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42237500 1878.3336 10361.5309 6811.2636 80.4700 -67718.9610 -623.0926 0.0000 0.0000 22075.0614 -27135.3940 311.9538 -49210.4555 -26962.9941 310.7157 131.0018 128.8573 310148.6094 -24.8867 -25.6771 PRESSURE: 42238000 572.839 -113.793 -36.1432 -113.793 324.111 61.0295 -36.1432 61.0295 111.323 GPRESSURE: 42238000 677.471 -126.579 158.684 -210.698 321.234 -49.5282 -96.4102 395.112 119.27 PRESSAVG: 42238000 -5.32132 33.9101 -57.0446 33.9101 27.6859 56.7325 -57.0446 56.7325 -26.4904 GPRESSAVG: 42238000 -4.88558 34 -56.4542 33.357 29.0649 56.1023 -56.5257 58.0991 -28.1826 TIMING: 42238000 CPU: 9658.53, 0.00886531/step Wall: 9658.53, 0.00886531/step, 19.1146 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42238000 1891.2565 10320.1117 6853.9821 85.2419 -67442.3284 -506.1774 0.0000 0.0000 21963.5425 -26834.3712 310.3779 -48797.9136 -26657.2559 311.2243 336.0909 372.6582 312201.1687 -1.3753 -1.3344 PRESSURE: 42238500 -276.054 375.059 200.616 375.059 176.521 278.254 200.616 278.254 44.624 GPRESSURE: 42238500 -288.465 450.218 251.132 547.839 280.254 147.395 350.569 142.824 64.2752 PRESSAVG: 42238500 -53.287 34.8139 99.7831 34.8139 12.075 136.482 99.7831 136.482 11.0216 GPRESSAVG: 42238500 -53.6238 36.4899 97.7394 33.7119 11.2711 136.98 100.77 135.087 10.0552 TIMING: 42238500 CPU: 9663, 0.00893453/step Wall: 9663, 0.00893453/step, 19.2626 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42238500 1861.1379 10401.1579 6815.8283 86.2675 -67504.6510 -584.1710 0.0000 0.0000 21895.2489 -27029.1816 309.4128 -48924.4305 -26856.7715 311.3960 -18.3029 18.6882 312779.9422 -10.0635 -10.7659 LDB: ============= START OF LOAD BALANCING ============== 9668.51 LDB: ============== END OF LOAD BALANCING =============== 9668.51 LDB: =============== DONE WITH MIGRATION ================ 9668.51 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9668.87 LDB: Largest compute 2521 load 0.037345 is 12.4% of average load 0.302074 LDB: Average compute 0.011347 is 3.8% of average load 0.302074 LDB: TIME 9668.87 LOAD: AVG 0.302074 MAX 0.327544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9668.87 LOAD: AVG 0.302074 MAX 0.327544 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9668.87 LOAD: AVG 0.302074 MAX 0.320119 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9668.88 LDB: =============== DONE WITH MIGRATION ================ 9668.88 Info: useSync: 1 useProxySync: 0 PRESSURE: 42239000 -342.69 -572.733 -39.181 -572.733 -704.72 174.537 -39.181 174.537 249.211 GPRESSURE: 42239000 -371.404 -629.319 200.104 -404.527 -621.454 67.883 -197.946 -4.849 200.352 PRESSAVG: 42239000 63.4044 11.0389 -61.9315 11.0389 -70.7651 48.8602 -61.9315 48.8602 -3.24389 GPRESSAVG: 42239000 66.46 10.2966 -64.8958 11.9074 -72.6535 47.9144 -61.5917 48.9654 -4.8572 TIMING: 42239000 CPU: 9667.47, 0.00893489/step Wall: 9667.47, 0.00893489/step, 19.2621 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42239000 1878.4574 10308.5763 6858.0378 80.5964 -67399.7944 -760.7525 0.0000 0.0000 21939.7846 -27095.0944 310.0422 -49034.8790 -26930.1366 310.6480 -266.0663 -264.1686 312481.6320 -3.5349 -3.6835 PRESSURE: 42239500 -173.199 79.3743 -31.4098 79.3743 101.517 2.62685 -31.4098 2.62685 -1124.34 GPRESSURE: 42239500 -201.886 122.428 -19.6585 -12.6037 104.911 214.279 160.28 -137.859 -1021.81 PRESSAVG: 42239500 34.7742 -25.4524 -11.3796 -25.4524 10.5136 52.9299 -11.3796 52.9299 10.2165 GPRESSAVG: 42239500 35.0563 -24.6063 -10.0464 -26.8028 10.1875 53.7446 -12.5398 52.8147 10.3198 TIMING: 42239500 CPU: 9671.94, 0.00895322/step Wall: 9671.94, 0.00895322/step, 19.3004 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42239500 1913.9963 10399.3278 6818.5821 80.3913 -67660.5244 -758.2267 0.0000 0.0000 22102.6280 -27103.8256 312.3434 -49206.4536 -26930.6713 311.3632 -398.6722 -372.9287 311447.4253 18.5015 18.5212 WRITING COORDINATES TO DCD FILE AT STEP 42240000 WRITING COORDINATES TO RESTART FILE AT STEP 42240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42240000 75.1928 215.596 -295.637 215.596 -412.319 189.05 -295.637 189.05 499.783 GPRESSURE: 42240000 29.2075 155.08 -172.318 212.279 -307.08 227.155 -87.1528 280.769 453.24 PRESSAVG: 42240000 28.6325 -34.6995 -9.7252 -34.6995 -62.7138 -21.6662 -9.7252 -21.6662 2.13841 GPRESSAVG: 42240000 30.3306 -33.8203 -11.0417 -33.3774 -63.3159 -22.6192 -11.0392 -21.9382 -0.712578 TIMING: 42240000 CPU: 9676.46, 0.00903672/step Wall: 9676.46, 0.00903672/step, 19.4792 hours remaining, 3689.937500 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: 42240000 1871.7096 10316.3341 6824.9408 99.6625 -67772.1448 -621.6883 0.0000 0.0000 22061.4060 -27219.7801 311.7609 -49281.1861 -27051.4480 309.8776 54.2190 58.4559 311312.7954 -10.6476 -11.2326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42240000 PRESSURE: 42240500 -3.84417 141.729 -37.8936 141.729 290.741 299.43 -37.8936 299.43 -66.5229 GPRESSURE: 42240500 156.383 205.634 91.4697 173.28 204.566 372.282 25.4057 204.737 -94.3763 PRESSAVG: 42240500 76.4819 11.8718 22.0184 11.8718 -12.3995 38.045 22.0184 38.045 -11.3657 GPRESSAVG: 42240500 75.996 13.4858 20.4097 11.9134 -11.9681 37.4149 22.33 36.9551 -11.7686 TIMING: 42240500 CPU: 9680.95, 0.00897503/step Wall: 9680.95, 0.00897503/step, 19.3449 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42240500 1839.4782 10386.3395 6882.8816 84.9750 -67751.8647 -549.1751 0.0000 0.0000 22031.8484 -27075.5172 311.3432 -49107.3656 -26899.0611 310.1844 73.4579 88.8578 310683.6042 17.5723 17.4197 LDB: ============= START OF LOAD BALANCING ============== 9682.9 LDB: ============== END OF LOAD BALANCING =============== 9682.9 LDB: =============== DONE WITH MIGRATION ================ 9682.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9683.26 LDB: Largest compute 136 load 0.039951 is 13.2% of average load 0.301604 LDB: Average compute 0.011362 is 3.8% of average load 0.301604 LDB: TIME 9683.26 LOAD: AVG 0.301604 MAX 0.326392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9683.26 LOAD: AVG 0.301604 MAX 0.326392 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9683.26 LOAD: AVG 0.301604 MAX 0.319616 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9683.27 LDB: =============== DONE WITH MIGRATION ================ 9683.27 Info: useSync: 1 useProxySync: 0 PRESSURE: 42241000 144.298 -157.594 72.9986 -157.594 263.518 351.679 72.9986 351.679 -340.398 GPRESSURE: 42241000 320.856 -95.3288 5.83114 -13.9166 231.836 377.033 109.725 77.2415 -396.524 PRESSAVG: 42241000 -31.7236 9.29365 35.4565 9.29365 53.0777 21.4549 35.4565 21.4549 24.7859 GPRESSAVG: 42241000 -33.138 8.42896 35.5594 6.84124 53.8427 22.1766 34.5711 22.1905 24.7573 TIMING: 42241000 CPU: 9685.46, 0.00902638/step Wall: 9685.46, 0.00902638/step, 19.4544 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42241000 1890.8592 10336.4600 6844.8313 80.8581 -68002.0786 -336.8426 0.0000 0.0000 22036.9228 -27148.9897 311.4149 -49185.9124 -26981.9000 310.1491 22.4730 52.0562 309663.9875 15.3800 15.1540 PRESSURE: 42241500 -734.992 -551.22 181.363 -551.22 -399.294 -198.063 181.363 -198.063 -278.943 GPRESSURE: 42241500 -525.447 -302.685 -1.02989 -364.827 -428.594 -263.164 77.4707 -358.193 -337.903 PRESSAVG: 42241500 31.4515 55.9585 52.2017 55.9585 -17.209 27.4395 52.2017 27.4395 10.3174 GPRESSAVG: 42241500 31.9273 53.7634 52.2342 59.2485 -17.6148 30.1397 52.0267 28.3169 11.3813 TIMING: 42241500 CPU: 9689.94, 0.00896161/step Wall: 9689.94, 0.00896161/step, 19.3135 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42241500 1902.2454 10324.3946 6924.3605 80.3989 -67792.1022 -709.0519 0.0000 0.0000 21927.6321 -27342.1226 309.8704 -49269.7547 -27177.9414 309.7902 -471.0765 -430.6479 310178.5831 8.1866 8.5646 PRESSURE: 42242000 -46.2843 -196.499 -144.458 -196.499 -165.706 217.51 -144.458 217.51 261.872 GPRESSURE: 42242000 -40.3215 -266.634 -216.124 -23.1683 -109.698 231.062 -46.5385 269.825 291.782 PRESSAVG: 42242000 13.0876 26.2778 -0.879711 26.2778 -26.6671 72.5735 -0.879711 72.5735 9.71523 GPRESSAVG: 42242000 13.316 26.0159 -1.01465 27.3513 -25.5066 72.3907 -0.754513 71.6192 8.58006 TIMING: 42242000 CPU: 9694.4, 0.00891849/step Wall: 9694.4, 0.00891849/step, 19.2193 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42242000 1926.0396 10425.9028 6909.9697 78.7951 -67626.5381 -528.2894 0.0000 0.0000 21821.8343 -26992.2860 308.3754 -48814.1203 -26829.3537 310.1044 16.6273 47.2541 311989.9617 -1.2881 -1.2035 LDB: ============= START OF LOAD BALANCING ============== 9697.24 LDB: ============== END OF LOAD BALANCING =============== 9697.24 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9697.24 LDB: ============= START OF LOAD BALANCING ============== 9697.6 LDB: Largest compute 136 load 0.041133 is 13.6% of average load 0.301454 LDB: Average compute 0.011315 is 3.8% of average load 0.301454 LDB: TIME 9697.6 LOAD: AVG 0.301454 MAX 0.324558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9697.6 LOAD: AVG 0.301454 MAX 0.324558 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9697.6 LOAD: AVG 0.301454 MAX 0.319444 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9697.61 LDB: =============== DONE WITH MIGRATION ================ 9697.61 Info: useSync: 1 useProxySync: 0 PRESSURE: 42242500 -225.959 116.103 -100.999 116.103 -402.36 -465.674 -100.999 -465.674 205.115 GPRESSURE: 42242500 -108.31 228.335 -5.94664 318.793 -387.474 -439.539 149.493 -279.463 130.324 PRESSAVG: 42242500 24.7344 19.6055 -22.4323 19.6055 -2.61598 36.9955 -22.4323 36.9955 7.46871 GPRESSAVG: 42242500 23.2252 20.8306 -21.7143 20.0086 -2.67352 36.5481 -20.4315 37.551 7.35564 TIMING: 42242500 CPU: 9698.88, 0.00896026/step Wall: 9698.88, 0.00896026/step, 19.3081 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42242500 1850.1365 10418.1880 6899.3041 84.7941 -67577.2780 -651.7102 0.0000 0.0000 21959.8667 -27016.6987 310.3260 -48976.5654 -26839.4459 311.1906 -141.0681 -121.8197 311547.6646 9.8624 9.3024 PRESSURE: 42243000 -659.856 624.864 18.8699 624.864 193.351 -213.533 18.8699 -213.533 -199.568 GPRESSURE: 42243000 -643.813 530.416 173.904 581.869 279.854 -276.018 -231.113 -404.034 -250.736 PRESSAVG: 42243000 -57.1198 39.763 61.9541 39.763 -35.9897 8.26616 61.9541 8.26616 -27.5873 GPRESSAVG: 42243000 -57.1075 38.6122 61.7943 39.1495 -35.9068 6.18964 61.7293 7.65766 -28.0473 TIMING: 42243000 CPU: 9703.37, 0.00896872/step Wall: 9703.37, 0.00896872/step, 19.3251 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42243000 1849.1089 10252.0323 6869.1667 74.4510 -67730.5525 -633.2425 0.0000 0.0000 22148.7379 -27170.2981 312.9950 -49319.0360 -27000.2465 310.1564 -222.0245 -204.8982 311936.4103 -40.2322 -40.3539 PRESSURE: 42243500 -177.678 -170.374 -336.045 -170.374 -533.019 254.471 -336.045 254.471 -9.05534 GPRESSURE: 42243500 -289.895 -11.3586 -253.871 103.233 -379.45 227.766 -288.235 212.224 14.7492 PRESSAVG: 42243500 -38.5506 4.19636 32.9023 4.19636 10.8546 27.3632 32.9023 27.3632 -18.7003 GPRESSAVG: 42243500 -38.4846 3.58409 33.6661 7.58472 9.00036 27.5951 33.8324 27.649 -19.2063 TIMING: 42243500 CPU: 9707.83, 0.00892057/step Wall: 9707.83, 0.00892057/step, 19.2201 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42243500 1892.5954 10372.3092 6882.2255 75.6863 -67671.4944 -569.5077 0.0000 0.0000 21946.2095 -27071.9762 310.1330 -49018.1857 -26893.9529 310.8136 -239.9175 -218.1983 311894.0709 -15.4654 -16.2302 LDB: ============= START OF LOAD BALANCING ============== 9711.56 LDB: ============== END OF LOAD BALANCING =============== 9711.56 LDB: =============== DONE WITH MIGRATION ================ 9711.56 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9711.92 LDB: Largest compute 136 load 0.039046 is 13.0% of average load 0.300765 LDB: Average compute 0.011367 is 3.8% of average load 0.300765 LDB: TIME 9711.92 LOAD: AVG 0.300765 MAX 0.324451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9711.92 LOAD: AVG 0.300765 MAX 0.324451 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9711.92 LOAD: AVG 0.300765 MAX 0.318478 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9711.92 LDB: =============== DONE WITH MIGRATION ================ 9711.93 Info: useSync: 1 useProxySync: 0 PRESSURE: 42244000 215.81 -169.889 79.1773 -169.889 478.054 198.092 79.1773 198.092 11.6399 GPRESSURE: 42244000 192.184 0.299942 119.602 -113.638 457.146 125.334 192.442 193.218 143.461 PRESSAVG: 42244000 8.25762 0.647944 -27.6919 0.647944 27.5267 105.522 -27.6919 105.522 -11.6302 GPRESSAVG: 42244000 8.25747 1.88146 -29.9893 0.663337 27.6141 105.677 -28.605 104.41 -10.3892 TIMING: 42244000 CPU: 9712.31, 0.00897126/step Wall: 9712.31, 0.00897126/step, 19.3281 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42244000 1835.1075 10403.3266 6840.2340 77.9011 -67579.8338 -710.0660 0.0000 0.0000 21867.1689 -27266.1617 309.0160 -49133.3306 -27092.2310 310.0787 235.1680 264.2636 311552.2195 8.0514 8.4941 PRESSURE: 42244500 184.33 -630.685 -59.7444 -630.685 23.273 -192.813 -59.7444 -192.813 371.409 GPRESSURE: 42244500 293.418 -557.993 -92.6122 -570.322 63.1332 -191.1 37.554 -240.972 244.932 PRESSAVG: 42244500 63.1619 57.6363 13.1836 57.6363 36.5508 35.3325 13.1836 35.3325 -2.45183 GPRESSAVG: 42244500 65.5236 57.155 14.5682 57.7433 36.3849 36.8113 12.6944 34.0454 -1.82681 TIMING: 42244500 CPU: 9716.78, 0.00893139/step Wall: 9716.78, 0.00893139/step, 19.2409 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42244500 1904.0479 10223.8448 6839.6840 88.5087 -67762.6915 -436.2663 0.0000 0.0000 22121.4101 -27021.4623 312.6088 -49142.8724 -26846.2234 310.1555 193.0041 200.4944 312202.7030 32.4203 33.3606 WRITING COORDINATES TO DCD FILE AT STEP 42245000 WRITING COORDINATES TO RESTART FILE AT STEP 42245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42245000 -73.7533 -298.058 29.3828 -298.058 -58.868 18.7584 29.3828 18.7584 215.505 GPRESSURE: 42245000 9.73345 -243.581 -163.523 -334.131 -39.8605 -65.7359 -68.0171 72.4694 85.4995 PRESSAVG: 42245000 7.61571 78.1911 21.7635 78.1911 -11.0653 33.8148 21.7635 33.8148 32.1508 GPRESSAVG: 42245000 9.49353 77.0573 19.2855 77.8898 -11.355 33.2623 21.1503 33.4333 32.7802 TIMING: 42245000 CPU: 9721.27, 0.00897604/step Wall: 9721.27, 0.00897604/step, 19.3359 hours remaining, 3689.937500 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: 42245000 1890.8930 10330.1750 6851.5705 82.1293 -67723.9215 -554.8761 0.0000 0.0000 21982.4416 -27141.5882 310.6450 -49124.0298 -26959.6190 311.3398 27.6279 18.4575 312814.3922 9.5671 10.3062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42245000 LDB: ============= START OF LOAD BALANCING ============== 9725.87 LDB: ============== END OF LOAD BALANCING =============== 9725.87 LDB: =============== DONE WITH MIGRATION ================ 9725.87 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9726.24 LDB: Largest compute 2506 load 0.039636 is 13.1% of average load 0.302540 LDB: Average compute 0.011283 is 3.7% of average load 0.302540 LDB: TIME 9726.24 LOAD: AVG 0.30254 MAX 0.330358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9726.25 LOAD: AVG 0.30254 MAX 0.330358 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9726.25 LOAD: AVG 0.30254 MAX 0.320367 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9726.25 LDB: =============== DONE WITH MIGRATION ================ 9726.25 Info: useSync: 1 useProxySync: 0 PRESSURE: 42245500 214.119 -11.5197 -72.3282 -11.5197 329.267 -291.554 -72.3282 -291.554 -15.9334 GPRESSURE: 42245500 139.866 35.9168 -15.8855 13.7621 555.103 -217.363 -235.588 -382.917 -28.2348 PRESSAVG: 42245500 -40.3974 50.7671 9.23145 50.7671 -0.518136 4.44677 9.23145 4.44677 3.06767 GPRESSAVG: 42245500 -40.3148 48.8336 9.53424 51.6584 -2.84967 4.68223 13.2375 5.49362 2.23665 TIMING: 42245500 CPU: 9725.73, 0.00893736/step Wall: 9725.73, 0.00893736/step, 19.2513 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42245500 1898.2496 10344.2324 6844.6255 77.8173 -67915.8563 -339.3044 0.0000 0.0000 22141.2764 -26948.9594 312.8896 -49090.2358 -26774.9604 310.6418 175.8176 222.2448 312412.7161 -12.6160 -13.6426 PRESSURE: 42246000 -157.065 328.233 -4.4771 328.233 342.949 261.825 -4.4771 261.825 237.409 GPRESSURE: 42246000 -108.786 318.356 -116.979 286.827 345.367 103.523 -4.08259 439.943 219.891 PRESSAVG: 42246000 -34.869 -16.2032 -54.0292 -16.2032 -3.64493 60.131 -54.0292 60.131 7.62745 GPRESSAVG: 42246000 -34.7129 -16.0703 -54.2784 -14.1807 -2.16884 58.6612 -55.8791 58.7111 5.01258 TIMING: 42246000 CPU: 9730.22, 0.0089711/step Wall: 9730.22, 0.0089711/step, 19.3228 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42246000 1867.8766 10412.6853 6865.7670 83.0848 -67697.2120 -587.9996 0.0000 0.0000 21994.9865 -27060.8115 310.8223 -49055.7980 -26889.9565 312.1867 141.0976 152.1573 310627.0268 -10.2955 -10.6230 PRESSURE: 42246500 -189.738 276.767 -132.05 276.767 -212.745 -121.317 -132.05 -121.317 -70.9574 GPRESSURE: 42246500 -181.506 192.678 -297.11 229.692 -284.298 -191.859 -170.114 -52.3116 -45.6951 PRESSAVG: 42246500 -24.7768 10.7304 -17.5413 10.7304 52.8183 14.8264 -17.5413 14.8264 -7.76852 GPRESSAVG: 42246500 -24.516 8.45394 -19.5078 9.6633 54.3474 13.5447 -16.7859 16.07 -7.95123 TIMING: 42246500 CPU: 9734.73, 0.00901994/step Wall: 9734.73, 0.00901994/step, 19.4267 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42246500 1819.1532 10349.3302 6825.2858 87.4069 -67875.1368 -591.8012 0.0000 0.0000 22148.2485 -27237.5134 312.9881 -49385.7619 -27068.2102 310.3398 -157.8135 -170.4996 309939.4513 6.7577 7.2934 LDB: ============= START OF LOAD BALANCING ============== 9740.26 LDB: ============== END OF LOAD BALANCING =============== 9740.26 LDB: =============== DONE WITH MIGRATION ================ 9740.26 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9740.62 LDB: Largest compute 2534 load 0.039555 is 13.1% of average load 0.301651 LDB: Average compute 0.011315 is 3.8% of average load 0.301651 LDB: TIME 9740.63 LOAD: AVG 0.301651 MAX 0.327529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9740.63 LOAD: AVG 0.301651 MAX 0.327529 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9740.63 LOAD: AVG 0.301651 MAX 0.319592 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9740.63 LDB: =============== DONE WITH MIGRATION ================ 9740.63 Info: useSync: 1 useProxySync: 0 PRESSURE: 42247000 150.392 445.177 197.635 445.177 -116.966 -250.268 197.635 -250.268 131.741 GPRESSURE: 42247000 100.248 303.127 297.756 397.05 -135.198 -165.824 107.705 20.2775 224.564 PRESSAVG: 42247000 -16.5082 29.2509 12.3907 29.2509 11.8641 58.9379 12.3907 58.9379 24.6702 GPRESSAVG: 42247000 -17.0041 28.5585 11.7421 28.6269 12.917 61.3191 10.9578 59.7439 26.3338 TIMING: 42247000 CPU: 9739.23, 0.00899173/step Wall: 9739.23, 0.00899173/step, 19.3647 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42247000 1857.7062 10297.0523 6892.2742 81.2717 -67542.2616 -615.7611 0.0000 0.0000 21811.6265 -27218.0919 308.2311 -49029.7183 -27041.5488 310.4552 55.0556 63.2048 312579.4674 6.6753 7.4156 PRESSURE: 42247500 -268.812 74.5891 -214.565 74.5891 -720.588 -237.661 -214.565 -237.661 587.33 GPRESSURE: 42247500 -72.6931 60.9794 -137.756 -161.169 -623.269 -289.959 -116.794 -159.357 359.016 PRESSAVG: 42247500 31.2626 -3.19741 32.9838 -3.19741 53.3378 18.7748 32.9838 18.7748 29.2476 GPRESSAVG: 42247500 31.7751 -1.47431 32.6084 -3.56116 54.3106 19.689 33.7784 18.3804 27.4623 TIMING: 42247500 CPU: 9743.72, 0.0089909/step Wall: 9743.72, 0.0089909/step, 19.3617 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42247500 1797.0105 10285.3717 6813.1835 69.6593 -67700.9053 -655.5001 0.0000 0.0000 22046.6941 -27344.4862 311.5530 -49391.1804 -27165.9054 309.4303 -134.0231 -112.3151 310421.8900 37.9493 37.8493 PRESSURE: 42248000 215.299 -63.8772 2.39445 -63.8772 -200.161 -77.5902 2.39445 -77.5902 -255.223 GPRESSURE: 42248000 77.6746 -164.42 -24.7446 -38.233 123.607 38.4356 123.526 -135.389 -298.856 PRESSAVG: 42248000 -4.29404 7.78387 -5.85328 7.78387 -61.1816 28.0713 -5.85328 28.0713 -8.80077 GPRESSAVG: 42248000 -3.75453 9.03612 -5.61628 7.91783 -62.4006 26.514 -6.65333 27.3669 -6.78948 TIMING: 42248000 CPU: 9748.2, 0.00894845/step Wall: 9748.2, 0.00894845/step, 19.269 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42248000 1871.8028 10306.2206 6912.0287 77.0750 -67663.8065 -685.0475 0.0000 0.0000 21967.5192 -27214.2077 310.4341 -49181.7269 -27056.6644 310.8430 -80.0281 -32.5247 311417.5185 -24.7588 -24.3149 PRESSURE: 42248500 -565.529 -96.4143 -131.44 -96.4143 -632.274 -189.311 -131.44 -189.311 -597.452 GPRESSURE: 42248500 -586.84 -20.6657 -234.665 -175.648 -701.981 -149.109 -91.0208 -293.155 -519.178 PRESSAVG: 42248500 -24.3804 43.1278 -35.2726 43.1278 40.7281 36.15 -35.2726 36.15 3.24784 GPRESSAVG: 42248500 -21.6108 43.8316 -33.6231 42.4396 38.8278 34.7538 -34.8793 35.9254 4.25968 TIMING: 42248500 CPU: 9752.73, 0.0090737/step Wall: 9752.73, 0.0090737/step, 19.5374 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42248500 1914.2192 10356.6245 6906.1725 76.5122 -67617.0470 -699.8791 0.0000 0.0000 21939.1975 -27124.2002 310.0339 -49063.3977 -26955.6084 310.1388 -598.4183 -602.6663 311756.9165 6.5318 7.1589 LDB: ============= START OF LOAD BALANCING ============== 9754.68 LDB: ============== END OF LOAD BALANCING =============== 9754.68 LDB: =============== DONE WITH MIGRATION ================ 9754.68 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9755.05 LDB: Largest compute 280 load 0.040515 is 13.5% of average load 0.301222 LDB: Average compute 0.011340 is 3.8% of average load 0.301222 LDB: TIME 9755.05 LOAD: AVG 0.301222 MAX 0.329138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9755.05 LOAD: AVG 0.301222 MAX 0.329138 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9755.05 LOAD: AVG 0.301222 MAX 0.319207 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9755.06 LDB: =============== DONE WITH MIGRATION ================ 9755.06 Info: useSync: 1 useProxySync: 0 PRESSURE: 42249000 -146.982 -5.36327 158.046 -5.36327 56.3131 466.997 158.046 466.997 368.975 GPRESSURE: 42249000 -64.6223 -42.8732 123.638 -0.883565 -12.7511 332.113 129.411 552.485 431.828 PRESSAVG: 42249000 -55.0894 -27.5782 -12.9839 -27.5782 50.5488 -23.1853 -12.9839 -23.1853 -7.15194 GPRESSAVG: 42249000 -55.5397 -27.9466 -13.5703 -29.1756 52.054 -24.5676 -13.0993 -21.9718 -7.33366 TIMING: 42249000 CPU: 9757.24, 0.00901058/step Wall: 9757.24, 0.00901058/step, 19.4003 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42249000 1857.5441 10354.4504 6847.4314 76.3961 -67722.9743 -650.8331 0.0000 0.0000 21868.2240 -27369.7614 309.0309 -49237.9853 -27194.8607 310.2081 92.7685 118.1514 311345.1537 -3.8975 -3.6065 PRESSURE: 42249500 -750.186 348.4 49.2282 348.4 130.549 -34.4906 49.2282 -34.4906 -119.87 GPRESSURE: 42249500 -613.919 194.802 97.3895 459.411 60.0568 -168.63 10.4669 -95.1353 -92.3677 PRESSAVG: 42249500 33.1111 20.2577 24.8673 20.2577 25.31 -5.18708 24.8673 -5.18708 -0.197787 GPRESSAVG: 42249500 32.4656 20.0376 23.6296 19.9923 25.2318 -5.77918 22.5787 -5.57376 -0.0340761 TIMING: 42249500 CPU: 9761.76, 0.00903771/step Wall: 9761.76, 0.00903771/step, 19.4574 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42249500 1858.6008 10334.2593 6870.2013 78.7389 -67459.5252 -932.4312 0.0000 0.0000 21747.8909 -27502.2651 307.3304 -49250.1560 -27329.7011 308.9338 -246.5023 -215.4100 309703.1029 19.4078 19.2211 WRITING COORDINATES TO DCD FILE AT STEP 42250000 WRITING COORDINATES TO RESTART FILE AT STEP 42250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42250000 66.7093 -145.549 121.442 -145.549 25.3108 -109.031 121.442 -109.031 -280.065 GPRESSURE: 42250000 87.6585 -147.092 101.152 11.2584 -1.56161 -156.316 130.608 -178.04 -229.134 PRESSAVG: 42250000 27.6171 -9.90584 -96.7724 -9.90584 -54.1489 -32.9261 -96.7724 -32.9261 11.9595 GPRESSAVG: 42250000 28.0819 -6.50792 -96.749 -7.72235 -53.3206 -31.3705 -96.0667 -34.961 11.166 TIMING: 42250000 CPU: 9766.31, 0.00910519/step Wall: 9766.31, 0.00910519/step, 19.6015 hours remaining, 3689.937500 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: 42250000 1851.8548 10409.3573 6786.4660 66.1345 -67678.7150 -562.0525 0.0000 0.0000 21753.1398 -27373.8152 307.4046 -49126.9549 -27206.0723 309.7749 -62.6816 -47.6791 310042.4458 -4.8574 -4.6909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42250000 LDB: ============= START OF LOAD BALANCING ============== 9769.16 LDB: ============== END OF LOAD BALANCING =============== 9769.16 LDB: =============== DONE WITH MIGRATION ================ 9769.16 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9769.51 LDB: Largest compute 98 load 0.037308 is 12.4% of average load 0.301633 LDB: Average compute 0.011376 is 3.8% of average load 0.301633 LDB: TIME 9769.52 LOAD: AVG 0.301633 MAX 0.324986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9769.52 LOAD: AVG 0.301633 MAX 0.324986 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9769.52 LOAD: AVG 0.301633 MAX 0.319711 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9769.52 LDB: =============== DONE WITH MIGRATION ================ 9769.52 Info: useSync: 1 useProxySync: 0 PRESSURE: 42250500 341.04 286.124 -132.873 286.124 292.924 136.439 -132.873 136.439 65.9331 GPRESSURE: 42250500 307.084 382.736 -19.4994 98.7393 579.527 248.542 -21.8488 265.244 -65.5817 PRESSAVG: 42250500 50.5156 8.00411 -56.7449 8.00411 -26.9545 15.2432 -56.7449 15.2432 3.4188 GPRESSAVG: 42250500 51.085 7.6496 -57.7404 5.17254 -29.2924 17.7421 -56.67 13.1394 3.21141 TIMING: 42250500 CPU: 9770.82, 0.00901401/step Wall: 9770.82, 0.00901401/step, 19.4039 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42250500 1826.2730 10307.3481 6806.3067 79.2048 -67936.2929 -636.3504 0.0000 0.0000 22023.3424 -27530.1683 311.2230 -49553.5107 -27354.3777 309.1758 233.2990 273.6765 310145.1371 8.9933 8.3347 PRESSURE: 42251000 -406.436 -43.0493 160.927 -43.0493 -717.814 -238.042 160.927 -238.042 91.162 GPRESSURE: 42251000 -396.641 -1.2546 255.635 -152.98 -558.8 -320.749 61.1972 -140.838 17.4374 PRESSAVG: 42251000 47.4691 -1.80973 24.7948 -1.80973 -46.835 -40.2992 24.7948 -40.2992 -4.06071 GPRESSAVG: 42251000 47.9279 -3.18847 23.491 -0.32123 -47.2727 -41.012 23.9381 -38.8023 -4.9531 TIMING: 42251000 CPU: 9775.3, 0.00897507/step Wall: 9775.3, 0.00897507/step, 19.3188 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42251000 1853.1984 10303.2949 6847.2087 94.1633 -67923.2988 -666.4155 0.0000 0.0000 21656.7785 -27835.0705 306.0429 -49491.8490 -27663.8142 307.4865 -344.3627 -312.6678 311183.8844 -1.1422 -1.4326 PRESSURE: 42251500 -313.795 23.7545 107.987 23.7545 27.1016 112.356 107.987 112.356 246.641 GPRESSURE: 42251500 -312.12 201.885 -69.2196 -17.0388 65.5042 104.116 85.2316 55.7018 306.825 PRESSAVG: 42251500 32.3051 14.8839 36.7156 14.8839 2.38279 -22.2619 36.7156 -22.2619 8.64954 GPRESSAVG: 42251500 32.9829 15.3175 37.7947 12.7914 1.5396 -23.2181 36.4532 -23.1647 10.7624 TIMING: 42251500 CPU: 9779.81, 0.00901168/step Wall: 9779.81, 0.00901168/step, 19.3964 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42251500 1846.8630 10269.8101 6835.5594 90.6105 -68043.5306 -622.8893 0.0000 0.0000 21830.8518 -27792.7252 308.5028 -49623.5769 -27614.6253 307.6261 -13.3506 20.0696 311079.6763 14.4458 15.0950 LDB: ============= START OF LOAD BALANCING ============== 9783.57 LDB: ============== END OF LOAD BALANCING =============== 9783.57 LDB: =============== DONE WITH MIGRATION ================ 9783.57 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9783.93 LDB: Largest compute 130 load 0.036617 is 12.1% of average load 0.301671 LDB: Average compute 0.011284 is 3.7% of average load 0.301671 LDB: TIME 9783.94 LOAD: AVG 0.301671 MAX 0.336531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9783.94 LOAD: AVG 0.301671 MAX 0.336531 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9783.94 LOAD: AVG 0.301671 MAX 0.318582 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9783.94 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9783.95 PRESSURE: 42252000 474.439 315.886 -100.781 315.886 -491.972 267.688 -100.781 267.688 220.487 GPRESSURE: 42252000 442.09 179.443 -21.4288 150.49 -355.65 326.396 -33.3479 278.844 236.916 PRESSAVG: 42252000 13.5058 55.7313 -0.252146 55.7313 39.9087 -33.3847 -0.252146 -33.3847 -35.8528 GPRESSAVG: 42252000 13.6611 56.3408 -0.685575 55.0687 40.2853 -33.2745 0.239912 -33.7198 -35.7568 TIMING: 42252000 CPU: 9784.33, 0.00903561/step Wall: 9784.33, 0.00903561/step, 19.4466 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42252000 1879.8645 10324.1961 6837.9506 78.7856 -67896.1348 -581.5459 0.0000 0.0000 21981.2693 -27375.6146 310.6284 -49356.8839 -27197.0981 308.7243 67.6515 107.7850 312082.5287 5.8539 6.0632 PRESSURE: 42252500 91.0691 -159.517 -12.0862 -159.517 920.32 -166.548 -12.0862 -166.548 943.707 GPRESSURE: 42252500 247.859 -148.76 28.6889 -81.0497 915.304 -174.879 -201.369 -149.192 761.057 PRESSAVG: 42252500 -29.6143 7.0495 -51.2747 7.0495 21.7689 -26.4926 -51.2747 -26.4926 43.7159 GPRESSAVG: 42252500 -31.0853 4.84298 -51.2581 5.99903 22.3862 -27.8311 -50.4022 -25.0378 44.9819 TIMING: 42252500 CPU: 9788.81, 0.00895773/step Wall: 9788.81, 0.00895773/step, 19.2778 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42252500 1835.1056 10349.9423 6854.8130 82.5678 -68075.8069 -362.7903 0.0000 0.0000 21972.3720 -27343.7965 310.5027 -49316.1685 -27171.0296 309.0713 651.6990 641.4065 311835.0925 11.9568 12.0943 PRESSURE: 42253000 -345.568 47.4097 -145.611 47.4097 115.754 -136.29 -145.611 -136.29 -551.825 GPRESSURE: 42253000 -310.097 -128.738 -208.964 124.501 274.308 -291.331 -386.427 -178.421 -605.016 PRESSAVG: 42253000 -18.0675 34.0568 17.9334 34.0568 43.1937 36.4414 17.9334 36.4414 17.4243 GPRESSAVG: 42253000 -18.3595 32.4312 17.5059 33.6109 41.3757 34.5546 19.9732 37.8167 15.0275 TIMING: 42253000 CPU: 9793.26, 0.00890703/step Wall: 9793.26, 0.00890703/step, 19.1674 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42253000 1898.5271 10289.9595 6800.8787 76.5955 -67874.9529 -482.7760 0.0000 0.0000 22088.0461 -27203.7220 312.1373 -49291.7682 -27020.5885 310.8159 -260.5461 -213.6019 311547.5644 14.1835 12.6812 LDB: ============= START OF LOAD BALANCING ============== 9797.9 LDB: ============== END OF LOAD BALANCING =============== 9797.9 LDB: =============== DONE WITH MIGRATION ================ 9797.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9798.26 LDB: Largest compute 2511 load 0.037950 is 12.5% of average load 0.303177 LDB: Average compute 0.011403 is 3.8% of average load 0.303177 LDB: TIME 9798.27 LOAD: AVG 0.303177 MAX 0.331935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9798.27 LOAD: AVG 0.303177 MAX 0.331935 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9798.27 LOAD: AVG 0.303177 MAX 0.321353 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9798.27 LDB: =============== DONE WITH MIGRATION ================ 9798.28 Info: useSync: 1 useProxySync: 0 PRESSURE: 42253500 254.251 32.7219 -147.414 32.7219 334.211 171.166 -147.414 171.166 442.902 GPRESSURE: 42253500 471.779 -16.9656 -108.731 207.058 315.737 87.9523 57.3326 78.1476 380.305 PRESSAVG: 42253500 -66.716 62.2499 -68.35 62.2499 25.228 -69.5837 -68.35 -69.5837 -0.170728 GPRESSAVG: 42253500 -67.0308 62.2669 -70.989 63.6594 26.1027 -69.1432 -66.3751 -70.1371 -0.1788 TIMING: 42253500 CPU: 9797.78, 0.00903609/step Wall: 9797.78, 0.00903609/step, 19.4439 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42253500 1835.1618 10383.1076 6803.8998 89.2746 -67897.8955 -640.4256 0.0000 0.0000 21918.3070 -27508.5703 309.7387 -49426.8773 -27346.6251 309.5126 343.7880 389.2739 310263.1842 -13.8862 -13.7023 PRESSURE: 42254000 330.468 4.51457 -16.586 4.51457 -371.177 51.2954 -16.586 51.2954 -50.0029 GPRESSURE: 42254000 341.291 -158.105 221.159 -182.306 -319.877 115.446 -195.012 -233.619 -51.1785 PRESSAVG: 42254000 -67.422 80.6805 -35.621 80.6805 3.31385 -16.6096 -35.621 -16.6096 -9.21464 GPRESSAVG: 42254000 -67.9556 82.9334 -35.0191 79.6092 1.65933 -15.8923 -37.2726 -16.4892 -9.14161 TIMING: 42254000 CPU: 9802.31, 0.00906082/step Wall: 9802.31, 0.00906081/step, 19.4959 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42254000 1826.0524 10335.8826 6829.8661 85.7500 -67997.2696 -559.1527 0.0000 0.0000 22136.9073 -27341.9639 312.8278 -49478.8712 -27164.9139 310.1906 -30.2373 -9.9213 310937.6583 -24.4409 -25.1460 PRESSURE: 42254500 92.1118 106.671 173.063 106.671 639.985 215.844 173.063 215.844 658.737 GPRESSURE: 42254500 270.15 100.158 167.416 264.697 641.441 358.87 130.467 221.603 529.831 PRESSAVG: 42254500 1.59433 57.9063 -31.4913 57.9063 27.0792 -52.6723 -31.4913 -52.6723 26.4126 GPRESSAVG: 42254500 -0.293028 58.6516 -32.4166 59.1686 27.6466 -52.5876 -31.1002 -54.5204 27.8053 TIMING: 42254500 CPU: 9806.82, 0.00901999/step Wall: 9806.82, 0.00901999/step, 19.4068 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42254500 1894.6286 10281.0379 6848.3416 84.2880 -68022.6076 -354.1917 0.0000 0.0000 22010.3007 -27258.2025 311.0387 -49268.5032 -27085.5538 310.1790 463.6113 480.4741 309546.5860 18.3620 18.3863 LDB: ============= START OF LOAD BALANCING ============== 9812.4 LDB: ============== END OF LOAD BALANCING =============== 9812.4 LDB: =============== DONE WITH MIGRATION ================ 9812.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9812.77 LDB: Largest compute 2505 load 0.038663 is 12.8% of average load 0.301359 LDB: Average compute 0.011309 is 3.8% of average load 0.301359 LDB: TIME 9812.77 LOAD: AVG 0.301359 MAX 0.324846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9812.77 LOAD: AVG 0.301359 MAX 0.324846 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9812.77 LOAD: AVG 0.301359 MAX 0.318865 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9812.77 LDB: =============== DONE WITH MIGRATION ================ 9812.78 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42255000 WRITING COORDINATES TO RESTART FILE AT STEP 42255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42255000 -72.2511 -192.65 152.698 -192.65 -618.011 -385.297 152.698 -385.297 582.9 GPRESSURE: 42255000 19.7435 -291.479 264.917 -195.093 -466.716 -546.959 11.3903 -308.723 355.593 PRESSAVG: 42255000 -11.6413 48.688 -9.3568 48.688 -43.9738 -19.461 -9.3568 -19.461 6.14036 GPRESSAVG: 42255000 -10.8674 46.0932 -10.3829 49.1951 -42.8094 -18.0834 -11.6712 -17.7044 5.9266 TIMING: 42255000 CPU: 9811.38, 0.00913353/step Wall: 9811.38, 0.00913354/step, 19.6498 hours remaining, 3689.937500 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: 42255000 1822.7035 10256.4605 6733.7860 91.8026 -67717.2949 -565.1384 0.0000 0.0000 21954.1442 -27423.5365 310.2451 -49377.6807 -27258.0699 310.5887 -35.7872 -30.4598 312244.2527 -16.4916 -15.9167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42255000 PRESSURE: 42255500 28.4535 -12.6968 -173.178 -12.6968 -1151.14 -13.6914 -173.178 -13.6914 112.692 GPRESSURE: 42255500 27.0435 -136.267 -244.895 29.4995 -1020.06 26.1354 13.734 -63.8344 74.0691 PRESSAVG: 42255500 9.75982 -65.7563 14.3736 -65.7563 -98.7232 -16.4452 14.3736 -16.4452 9.99162 GPRESSAVG: 42255500 8.63394 -65.5443 15.9818 -66.8228 -99.1795 -15.6329 15.019 -15.8451 9.61432 TIMING: 42255500 CPU: 9815.9, 0.00903609/step Wall: 9815.9, 0.00903609/step, 19.4389 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42255500 1890.2655 10278.3877 6870.4244 86.9277 -68017.3782 -489.7646 0.0000 0.0000 22020.7414 -27360.3961 311.1862 -49381.1375 -27185.1834 309.3948 -336.6665 -306.3171 311951.6331 -26.3239 -26.9771 PRESSURE: 42256000 -601.985 -70.1362 -160.812 -70.1362 -506.494 -314.31 -160.812 -314.31 -368.291 GPRESSURE: 42256000 -661.425 78.4692 -164.256 -78.344 -501.244 -164.183 -367.486 -62.2999 -281.983 PRESSAVG: 42256000 43.9908 7.48914 -50.7681 7.48914 -97.4054 33.1641 -50.7681 33.1641 19.466 GPRESSAVG: 42256000 44.5046 7.86508 -50.2887 7.45283 -97.5086 32.8364 -51.0331 32.4575 20.1574 TIMING: 42256000 CPU: 9820.41, 0.00901114/step Wall: 9820.41, 0.00901114/step, 19.384 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42256000 1871.5820 10303.4061 6836.9532 80.0179 -67768.6473 -523.5840 0.0000 0.0000 21810.8613 -27389.4109 308.2203 -49200.2722 -27218.9543 309.6358 -492.2567 -481.5507 313684.9200 -11.3162 -10.9489 PRESSURE: 42256500 86.6513 -120.319 -16.4664 -120.319 -285.75 -459.925 -16.4664 -459.925 -20.6501 GPRESSURE: 42256500 57.117 -25.1508 -30.4586 202.358 -290.522 -287.821 92.3254 -259.796 42.7206 PRESSAVG: 42256500 -33.3999 -25.9603 -9.83495 -25.9603 -10.6241 -25.636 -9.83495 -25.636 -13.0839 GPRESSAVG: 42256500 -32.2198 -25.8578 -9.24186 -25.2996 -9.88828 -26.2859 -10.1785 -29.0584 -13.1944 TIMING: 42256500 CPU: 9824.9, 0.00898843/step Wall: 9824.9, 0.00898843/step, 19.3339 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42256500 1848.2875 10224.6352 6833.1270 80.6043 -67725.8111 -448.0830 0.0000 0.0000 21870.1955 -27317.0447 309.0588 -49187.2402 -27140.9342 309.6386 -73.2497 -63.5616 313042.8668 -19.0360 -18.4342 LDB: ============= START OF LOAD BALANCING ============== 9826.85 LDB: ============== END OF LOAD BALANCING =============== 9826.85 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9826.85 LDB: ============= START OF LOAD BALANCING ============== 9827.21 LDB: Largest compute 2777 load 0.036904 is 12.3% of average load 0.300827 LDB: Average compute 0.011284 is 3.8% of average load 0.300827 LDB: TIME 9827.22 LOAD: AVG 0.300827 MAX 0.327343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9827.22 LOAD: AVG 0.300827 MAX 0.327343 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9827.22 LOAD: AVG 0.300827 MAX 0.318381 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9827.22 LDB: =============== DONE WITH MIGRATION ================ 9827.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 42257000 -40.7967 -291.997 411.708 -291.997 250.927 -224.159 411.708 -224.159 -424.437 GPRESSURE: 42257000 -112.171 -208.472 566.89 -259.479 223.894 -79.679 476.008 -116.673 -228.78 PRESSAVG: 42257000 41.4301 -2.74854 25.7888 -2.74854 -85.4424 20.0316 25.7888 20.0316 2.04071 GPRESSAVG: 42257000 41.4974 -2.95892 24.0715 -4.30718 -83.2607 20.8465 25.9687 21.7019 0.803099 TIMING: 42257000 CPU: 9829.44, 0.00908224/step Wall: 9829.44, 0.00908224/step, 19.5344 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42257000 1883.2510 10346.4554 6838.4409 82.0026 -67710.2918 -500.7940 0.0000 0.0000 21848.7769 -27212.1591 308.7561 -49060.9360 -27035.5644 309.9967 -71.4358 -39.0189 313296.9478 -13.9905 -13.6534 PRESSURE: 42257500 -195.89 185.885 -328.69 185.885 132.432 164.624 -328.69 164.624 111.542 GPRESSURE: 42257500 -283.826 125.801 -297.485 43.2768 387.238 97.1621 -438.109 392.564 73.1824 PRESSAVG: 42257500 98.6679 -31.1311 -8.16366 -31.1311 -84.9419 35.7359 -8.16366 35.7359 21.6471 GPRESSAVG: 42257500 99.4456 -32.7972 -6.2332 -28.1794 -85.486 34.2799 -9.46738 34.3362 21.2911 TIMING: 42257500 CPU: 9833.96, 0.00902773/step Wall: 9833.96, 0.00902773/step, 19.4159 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42257500 1876.2041 10280.1275 6844.4658 85.6045 -67889.2612 -429.8339 0.0000 0.0000 21992.5224 -27240.1709 310.7874 -49232.6933 -27063.7494 310.5527 16.0277 58.8649 311987.4099 11.7910 11.7502 PRESSURE: 42258000 -102.49 66.0596 53.7875 66.0596 2.49677 532.418 53.7875 532.418 119.623 GPRESSURE: 42258000 -53.1299 89.4679 66.9435 -64.7124 108.413 318.921 -146.834 756.201 32.2872 PRESSAVG: 42258000 -12.2323 -12.4168 24.3705 -12.4168 35.4468 -25.198 24.3705 -25.198 7.04592 GPRESSAVG: 42258000 -11.0405 -10.1477 23.477 -11.4731 36.3453 -26.5293 23.3813 -24.3883 5.30425 TIMING: 42258000 CPU: 9838.49, 0.00905476/step Wall: 9838.49, 0.00905476/step, 19.4728 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42258000 1884.5141 10400.4176 6843.8522 84.4645 -67751.6668 -487.5151 0.0000 0.0000 22003.2882 -27022.6453 310.9396 -49025.9335 -26849.5869 311.1587 6.5432 29.1901 311965.5203 10.0868 10.2030 LDB: ============= START OF LOAD BALANCING ============== 9841.34 LDB: ============== END OF LOAD BALANCING =============== 9841.34 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9841.34 LDB: ============= START OF LOAD BALANCING ============== 9841.71 LDB: Largest compute 104 load 0.037527 is 12.5% of average load 0.299603 LDB: Average compute 0.011280 is 3.8% of average load 0.299603 LDB: TIME 9841.71 LOAD: AVG 0.299603 MAX 0.32628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9841.71 LOAD: AVG 0.299603 MAX 0.32628 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9841.72 LOAD: AVG 0.299603 MAX 0.317242 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9841.72 LDB: =============== DONE WITH MIGRATION ================ 9841.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 42258500 697.072 126.832 -368.626 126.832 -222.626 -34.9234 -368.626 -34.9234 707.833 GPRESSURE: 42258500 648.14 -21.2564 -198.662 106.813 -107.995 3.45267 -199.165 3.76522 727.976 PRESSAVG: 42258500 45.1449 31.4233 -1.09853 31.4233 -37.6188 67.1111 -1.09853 67.1111 -2.71208 GPRESSAVG: 42258500 45.2547 30.5229 -0.793613 33.9486 -40.3849 66.2497 -3.19511 68.408 -1.79593 TIMING: 42258500 CPU: 9843.02, 0.00907349/step Wall: 9843.02, 0.00907349/step, 19.5118 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42258500 1846.3158 10296.8041 6854.9695 75.9876 -67927.5282 -471.6084 0.0000 0.0000 21938.4374 -27386.6224 310.0231 -49325.0597 -27210.7855 310.7798 394.0929 422.7072 311441.0667 1.6047 1.0246 PRESSURE: 42259000 -336.348 -64.6968 238.705 -64.6968 267.777 150.951 238.705 150.951 -320.164 GPRESSURE: 42259000 -359.835 -51.5395 66.7547 130.998 364.897 92.9584 158.015 28.876 -380.546 PRESSAVG: 42259000 94.5293 22.1701 43.4456 22.1701 -64.6741 -1.86568 43.4456 -1.86568 2.02016 GPRESSAVG: 42259000 93.7853 23.9122 41.5124 20.1496 -64.5047 -2.12789 42.9969 -4.27669 1.82834 TIMING: 42259000 CPU: 9847.53, 0.00902173/step Wall: 9847.53, 0.00902174/step, 19.3992 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42259000 1932.7350 10319.5850 6795.3967 87.6731 -67558.9698 -638.3797 0.0000 0.0000 21946.8181 -27115.1416 310.1416 -49061.9597 -26942.9446 310.8467 -129.5782 -125.1611 311250.4823 10.6251 10.3696 PRESSURE: 42259500 405.222 21.8546 -238.786 21.8546 -691.824 -358.454 -238.786 -358.454 -840.005 GPRESSURE: 42259500 148.226 103.468 -263.815 253.293 -570.047 -456.537 -260.939 -205.776 -689.54 PRESSAVG: 42259500 51.6492 -45.9161 86.2447 -45.9161 -28.0763 -23.7272 86.2447 -23.7272 -6.82065 GPRESSAVG: 42259500 50.6986 -48.8553 85.3592 -44.8151 -27.21 -24.7518 88.7111 -24.6974 -6.04183 TIMING: 42259500 CPU: 9852.02, 0.00897455/step Wall: 9852.02, 0.00897455/step, 19.2965 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42259500 1856.4923 10310.6393 6833.1723 75.0929 -67667.4750 -680.2776 0.0000 0.0000 21973.4678 -27298.8880 310.5182 -49272.3557 -27128.9498 310.3547 -375.5353 -370.4536 310863.5666 5.5841 5.8156 LDB: ============= START OF LOAD BALANCING ============== 9855.77 LDB: ============== END OF LOAD BALANCING =============== 9855.77 LDB: =============== DONE WITH MIGRATION ================ 9855.77 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9856.14 LDB: Largest compute 1574 load 0.038391 is 12.7% of average load 0.301123 LDB: Average compute 0.011316 is 3.8% of average load 0.301123 LDB: TIME 9856.14 LOAD: AVG 0.301123 MAX 0.326865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9856.14 LOAD: AVG 0.301123 MAX 0.326865 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9856.15 LOAD: AVG 0.301123 MAX 0.318987 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9856.15 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9856.15 WRITING COORDINATES TO DCD FILE AT STEP 42260000 WRITING COORDINATES TO RESTART FILE AT STEP 42260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42260000 272.615 86.3126 297.239 86.3126 60.2275 543.988 297.239 543.988 -112.636 GPRESSURE: 42260000 65.1436 33.7132 402.388 63.0266 131.482 625.148 235.191 469.828 63.5452 PRESSAVG: 42260000 83.5636 -40.6962 58.6344 -40.6962 -108.086 4.63119 58.6344 4.63119 14.1308 GPRESSAVG: 42260000 82.3435 -40.7591 56.1793 -43.2067 -107.737 4.57792 58.5961 4.20291 11.632 TIMING: 42260000 CPU: 9856.56, 0.00908232/step Wall: 9856.56, 0.00908232/step, 19.527 hours remaining, 3689.937500 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: 42260000 1859.5520 10350.8912 6816.1919 82.3936 -67974.8995 -412.3727 0.0000 0.0000 22012.2434 -27266.0001 311.0661 -49278.2435 -27088.0892 310.0148 73.4022 86.7234 311541.9688 -3.4638 -4.5873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42260000 PRESSURE: 42260500 -859.175 29.2932 2.76978 29.2932 -447.859 -48.9656 2.76978 -48.9656 -416.276 GPRESSURE: 42260500 -718.588 79.0667 18.2323 -47.508 -539.435 -245.889 -48.213 31.1039 -414.401 PRESSAVG: 42260500 60.9723 7.70191 47.2981 7.70191 -42.3363 44.6213 47.2981 44.6213 7.83054 GPRESSAVG: 42260500 61.4823 9.21502 47.4869 7.5667 -43.214 44.2383 47.3843 42.0054 8.33192 TIMING: 42260500 CPU: 9861.1, 0.00907613/step Wall: 9861.1, 0.00907613/step, 19.5124 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42260500 1860.7109 10275.8955 6833.1615 95.4987 -67937.0054 -564.5491 0.0000 0.0000 21862.0911 -27574.1968 308.9442 -49436.2879 -27399.6218 309.4961 -574.4365 -557.4746 312369.4625 8.8222 8.8667 PRESSURE: 42261000 148.452 -12.6284 -49.3708 -12.6284 -680.391 -392.145 -49.3708 -392.145 -603.332 GPRESSURE: 42261000 66.7455 47.5112 -12.0633 -182.965 -574.107 -158.148 154.991 -274.516 -533.783 PRESSAVG: 42261000 15.9042 -21.2354 39.3277 -21.2354 -84.4433 -23.6615 39.3277 -23.6615 10.0607 GPRESSAVG: 42261000 15.411 -23.0119 40.0511 -22.3464 -81.5036 -26.2096 37.4307 -20.8615 9.70796 TIMING: 42261000 CPU: 9865.63, 0.00906362/step Wall: 9865.63, 0.00906362/step, 19.4843 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42261000 1822.7991 10500.4576 6826.9829 74.9440 -67800.2302 -658.5212 0.0000 0.0000 21907.7370 -27325.8307 309.5893 -49233.5677 -27152.6973 309.6031 -378.4238 -347.0482 311019.4496 -19.4928 -18.7949 LDB: ============= START OF LOAD BALANCING ============== 9870.28 LDB: ============== END OF LOAD BALANCING =============== 9870.28 LDB: =============== DONE WITH MIGRATION ================ 9870.29 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9870.65 LDB: Largest compute 2604 load 0.037748 is 12.6% of average load 0.300557 LDB: Average compute 0.011347 is 3.8% of average load 0.300557 LDB: TIME 9870.65 LOAD: AVG 0.300557 MAX 0.325181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9870.65 LOAD: AVG 0.300557 MAX 0.325181 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9870.66 LOAD: AVG 0.300557 MAX 0.318548 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9870.66 LDB: =============== DONE WITH MIGRATION ================ 9870.66 Info: useSync: 1 useProxySync: 0 PRESSURE: 42261500 424.218 117.278 -367.201 117.278 -512.121 130.927 -367.201 130.927 -325.146 GPRESSURE: 42261500 323.42 74.8279 -440.86 154.632 -285.32 118.085 -123.152 99.6666 -435.169 PRESSAVG: 42261500 98.161 29.7739 -34.3996 29.7739 -54.3521 21.6059 -34.3996 21.6059 7.18236 GPRESSAVG: 42261500 97.3411 30.5409 -35.719 30.3865 -56.7473 21.7014 -33.8157 21.1393 5.97671 TIMING: 42261500 CPU: 9870.16, 0.0090672/step Wall: 9870.16, 0.00906719/step, 19.4907 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42261500 1860.7920 10411.0839 6807.7225 97.8254 -67784.4253 -658.3431 0.0000 0.0000 21770.8592 -27494.4855 307.6550 -49265.3447 -27316.7050 309.7474 -137.6830 -132.3563 310346.9860 16.9971 15.5235 PRESSURE: 42262000 362.102 12.3472 -102.3 12.3472 -225.014 19.8039 -102.3 19.8039 -532.405 GPRESSURE: 42262000 227.684 73.4232 31.7945 -192.696 1.20378 19.0299 -234.838 51.233 -587.824 PRESSAVG: 42262000 37.8405 48.5199 -37.9137 48.5199 -0.304073 14.6495 -37.9137 14.6495 -29.4027 GPRESSAVG: 42262000 38.9136 47.9847 -39.5929 48.473 -0.220692 14.1669 -34.7967 14.8529 -28.4427 TIMING: 42262000 CPU: 9874.69, 0.00904137/step Wall: 9874.69, 0.00904137/step, 19.4339 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42262000 1814.0366 10337.7278 6870.8715 77.5284 -67809.6305 -562.3663 0.0000 0.0000 21802.1437 -27469.6888 308.0971 -49271.8325 -27291.9468 309.3095 -131.7725 -119.6453 311132.5456 2.7113 3.4167 PRESSURE: 42262500 458.315 172.917 48.921 172.917 -336.39 -8.99022 48.921 -8.99022 224.523 GPRESSURE: 42262500 280.022 255.441 -100.569 -122.184 -185.235 75.4016 272.8 62.9494 288.671 PRESSAVG: 42262500 80.9981 0.802474 1.15114 0.802474 -58.1263 9.61971 1.15114 9.61971 -36.7438 GPRESSAVG: 42262500 81.1653 1.33289 1.1939 1.00108 -58.9376 9.09394 -0.0496943 12.1391 -37.0254 TIMING: 42262500 CPU: 9879.19, 0.00901692/step Wall: 9879.19, 0.00901692/step, 19.3801 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42262500 1908.1940 10282.1631 6850.1625 97.9692 -68279.9855 -337.1400 0.0000 0.0000 21877.1087 -27601.5281 309.1565 -49478.6368 -27426.1492 309.4065 115.4827 127.8195 310630.8230 -4.6240 -4.9326 LDB: ============= START OF LOAD BALANCING ============== 9884.74 LDB: ============== END OF LOAD BALANCING =============== 9884.74 LDB: =============== DONE WITH MIGRATION ================ 9884.74 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9885.1 LDB: Largest compute 280 load 0.038236 is 12.7% of average load 0.300160 LDB: Average compute 0.011333 is 3.8% of average load 0.300160 LDB: TIME 9885.1 LOAD: AVG 0.30016 MAX 0.326522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9885.11 LOAD: AVG 0.30016 MAX 0.326522 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9885.11 LOAD: AVG 0.30016 MAX 0.317509 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9885.11 LDB: =============== DONE WITH MIGRATION ================ 9885.11 Info: useSync: 1 useProxySync: 0 PRESSURE: 42263000 332.755 245.74 -238.929 245.74 115.591 23.9046 -238.929 23.9046 -178.1 GPRESSURE: 42263000 294.596 102.867 -148.416 61.8683 214.514 138.669 -197.017 -53.2416 -170.821 PRESSAVG: 42263000 9.78012 24.6768 -18.7212 24.6768 -17.4523 -36.8505 -18.7212 -36.8505 23.5592 GPRESSAVG: 42263000 11.2622 24.2212 -18.09 25.2279 -16.8865 -35.6256 -20.1348 -37.8374 23.5908 TIMING: 42263000 CPU: 9883.71, 0.00902545/step Wall: 9883.71, 0.00902545/step, 19.3972 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42263000 1884.3096 10409.4663 6813.0103 82.1574 -68022.1718 -569.5632 0.0000 0.0000 21921.0211 -27481.7703 309.7770 -49402.7915 -27312.4444 309.6213 90.0824 112.7630 310714.2822 5.2957 5.9888 PRESSURE: 42263500 -380.788 -8.62543 -354.774 -8.62543 -100.849 -176.358 -354.774 -176.358 179.452 GPRESSURE: 42263500 -364.133 139.608 -403.733 -35.8655 -3.58214 -38.3511 -333.841 -150.041 159.555 PRESSAVG: 42263500 32.3862 28.0988 -14.8982 28.0988 43.4664 -77.435 -14.8982 -77.435 45.4726 GPRESSAVG: 42263500 32.4534 30.3516 -14.3173 28.5672 43.8728 -76.9322 -16.5421 -75.8375 46.1612 TIMING: 42263500 CPU: 9888.22, 0.00902939/step Wall: 9888.22, 0.00902939/step, 19.4044 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42263500 1910.0067 10323.5121 6828.0603 95.7651 -67617.4947 -686.8465 0.0000 0.0000 21937.7711 -27209.2260 310.0137 -49146.9971 -27042.6844 310.2469 -100.7285 -69.3868 311312.5844 40.4417 40.8291 PRESSURE: 42264000 175.854 69.0381 545.067 69.0381 -71.6791 -184.884 545.067 -184.884 -47.0293 GPRESSURE: 42264000 96.5732 233.452 343.41 -46.697 -91.6415 -104.866 609.571 -25.8975 71.696 PRESSAVG: 42264000 40.2673 60.7629 -47.492 60.7629 -29.0783 -8.74125 -47.492 -8.74125 -39.2687 GPRESSAVG: 42264000 41.0266 58.0369 -48.3286 60.3445 -30.6962 -8.81278 -46.2676 -4.9236 -39.4575 TIMING: 42264000 CPU: 9892.7, 0.00896274/step Wall: 9892.7, 0.00896274/step, 19.2599 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42264000 1874.2377 10329.0916 6811.1552 78.8266 -67961.4230 -392.3746 0.0000 0.0000 22072.5499 -27187.9366 311.9183 -49260.4865 -27025.5727 311.2800 19.0487 25.5426 311647.7519 -9.3599 -9.7091 PRESSURE: 42264500 -503.444 140.012 54.4396 140.012 -458.073 -326.646 54.4396 -326.646 270.303 GPRESSURE: 42264500 -491.117 -121.684 163.22 22.0149 -453.29 -228.97 -49.603 -498.032 286.931 PRESSAVG: 42264500 -14.6092 23.4632 -77.6371 23.4632 14.7188 43.0938 -77.6371 43.0938 51.1187 GPRESSAVG: 42264500 -15.6571 23.343 -76.712 20.5676 13.2973 44.9002 -78.1118 42.8204 50.9346 TIMING: 42264500 CPU: 9897.21, 0.00900725/step Wall: 9897.21, 0.00900725/step, 19.3543 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42264500 1860.7965 10467.0339 6779.1421 99.0648 -67415.8448 -800.8538 0.0000 0.0000 21805.5620 -27205.0993 308.1454 -49010.6613 -27027.9402 310.4610 -230.4047 -219.1586 311774.7944 17.0761 16.1916 LDB: ============= START OF LOAD BALANCING ============== 9899.15 LDB: ============== END OF LOAD BALANCING =============== 9899.15 LDB: =============== DONE WITH MIGRATION ================ 9899.15 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9899.51 LDB: Largest compute 2529 load 0.040205 is 13.4% of average load 0.300806 LDB: Average compute 0.011328 is 3.8% of average load 0.300806 LDB: TIME 9899.51 LOAD: AVG 0.300806 MAX 0.328636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9899.52 LOAD: AVG 0.300806 MAX 0.328636 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9899.52 LOAD: AVG 0.300806 MAX 0.318695 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9899.52 LDB: =============== DONE WITH MIGRATION ================ 9899.52 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42265000 WRITING COORDINATES TO RESTART FILE AT STEP 42265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42265000 -181.255 94.7958 -71.1678 94.7958 215.357 468.387 -71.1678 468.387 230.17 GPRESSURE: 42265000 -143.449 -60.7034 -106.711 211.595 253.785 489.275 175.361 577.027 215.79 PRESSAVG: 42265000 30.5195 1.36683 5.3567 1.36683 -39.3729 -6.01805 5.3567 -6.01805 -25.7913 GPRESSAVG: 42265000 30.379 3.80586 4.21197 1.7769 -38.8164 -4.9515 3.45868 -5.17988 -23.6974 TIMING: 42265000 CPU: 9901.7, 0.00898374/step Wall: 9901.7, 0.00898374/step, 19.3026 hours remaining, 3689.937500 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: 42265000 1947.1801 10253.0061 6907.6471 80.7676 -67768.7389 -550.5571 0.0000 0.0000 21949.5839 -27181.1114 310.1807 -49130.6953 -27011.8950 310.8243 88.0908 108.7085 311265.9746 -11.5482 -10.7116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42265000 WRITING VELOCITIES TO RESTART FILE AT STEP 42265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42265500 -4.15744 -129.628 -239.388 -129.628 -41.0118 499.66 -239.388 499.66 -161.979 GPRESSURE: 42265500 26.5977 -108.349 -263.959 -257.109 53.934 438.54 -128.852 543.514 -240.991 PRESSAVG: 42265500 -56.7848 49.3601 -46.957 49.3601 40.1567 22.2773 -46.957 22.2773 4.68687 GPRESSAVG: 42265500 -58.4033 49.0159 -46.4975 46.8091 41.5038 24.7958 -49.0299 22.4538 5.69831 TIMING: 42265500 CPU: 9906.16, 0.00893171/step Wall: 9906.16, 0.00893171/step, 19.1895 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42265500 1874.9435 10230.2467 6843.7391 76.6140 -67546.4134 -659.1464 0.0000 0.0000 21808.6706 -27371.3459 308.1893 -49180.0165 -27201.9581 310.7175 -69.0495 -53.4864 311292.4418 -3.9804 -3.7337 PRESSURE: 42266000 106.741 -340.516 140.409 -340.516 130.673 -287.163 140.409 -287.163 -6.62605 GPRESSURE: 42266000 129.333 -213.613 151.502 -336.77 193.297 -276.658 35.9016 -166.253 -25.6399 PRESSAVG: 42266000 65.8529 1.43352 7.37662 1.43352 48.2637 42.275 7.37662 42.275 23.5275 GPRESSAVG: 42266000 63.9186 -1.82836 7.19374 0.0883873 48.7444 41.3866 5.96195 43.901 22.2894 TIMING: 42266000 CPU: 9910.61, 0.00888878/step Wall: 9910.61, 0.00888878/step, 19.0961 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42266000 1884.1209 10257.5795 6805.5084 62.9174 -67585.0839 -628.0833 0.0000 0.0000 22161.9729 -27041.0681 313.1820 -49203.0410 -26870.1318 311.3016 76.9294 98.9969 310889.9800 45.8813 44.9841 LDB: ============= START OF LOAD BALANCING ============== 9913.44 LDB: ============== END OF LOAD BALANCING =============== 9913.44 LDB: =============== DONE WITH MIGRATION ================ 9913.44 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9913.8 LDB: Largest compute 2529 load 0.038513 is 12.8% of average load 0.300318 LDB: Average compute 0.011309 is 3.8% of average load 0.300318 LDB: TIME 9913.8 LOAD: AVG 0.300318 MAX 0.340051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9913.8 LOAD: AVG 0.300318 MAX 0.340051 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9913.8 LOAD: AVG 0.300318 MAX 0.318045 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9913.81 LDB: =============== DONE WITH MIGRATION ================ 9913.81 Info: useSync: 1 useProxySync: 0 PRESSURE: 42266500 826.097 140.824 16.1845 140.824 714.747 -43.5463 16.1845 -43.5463 364.369 GPRESSURE: 42266500 669.122 75.6272 -18.7718 175.261 845.573 -65.9024 11.377 -189.982 389.334 PRESSAVG: 42266500 4.62872 13.7398 57.5262 13.7398 -35.0738 -16.8101 57.5262 -16.8101 -30.6243 GPRESSAVG: 42266500 3.60916 13.9326 57.1599 12.9094 -34.3196 -16.0924 57.2287 -18.4501 -32.6476 TIMING: 42266500 CPU: 9915.07, 0.00893211/step Wall: 9915.07, 0.00893211/step, 19.1879 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42266500 1853.7885 10390.3257 6745.4766 73.3848 -68146.1249 -455.4543 0.0000 0.0000 22147.4125 -27391.1911 312.9763 -49538.6036 -27223.1129 310.2523 635.0709 634.6765 309805.4440 -20.3565 -21.1193 PRESSURE: 42267000 24.3845 -162.325 190.903 -162.325 -102.882 -5.6426 190.903 -5.6426 -224.941 GPRESSURE: 42267000 -80.1624 -56.7992 -206.636 62.4812 -92.138 -139.674 287.025 76.1912 -150.09 PRESSAVG: 42267000 9.03299 -42.8139 -38.5024 -42.8139 -17.0187 -1.0895 -38.5024 -1.0895 -5.91552 GPRESSAVG: 42267000 9.72376 -39.398 -39.9216 -40.9061 -16.8536 -1.20381 -36.895 0.380608 -5.32632 TIMING: 42267000 CPU: 9919.55, 0.00894273/step Wall: 9919.55, 0.00894273/step, 19.2095 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42267000 1840.7641 10200.0528 6804.8917 91.0061 -67845.7672 -499.1377 0.0000 0.0000 21913.8354 -27494.3548 309.6755 -49408.1902 -27320.7314 310.1654 -101.1464 -107.4633 312679.2830 -4.6337 -4.1521 PRESSURE: 42267500 348.699 56.5721 -116.835 56.5721 222.307 -88.9785 -116.835 -88.9785 -216.72 GPRESSURE: 42267500 315.857 35.104 -171.372 31.1463 172.042 -211.934 -106.945 -25.7802 -161.872 PRESSAVG: 42267500 43.8274 -19.7276 2.742 -19.7276 -58.9223 -33.2739 2.742 -33.2739 1.21738 GPRESSAVG: 42267500 43.7721 -18.5002 3.08916 -20.2023 -59.2043 -35.4361 1.64681 -32.0704 0.761529 TIMING: 42267500 CPU: 9924, 0.00891731/step Wall: 9924, 0.00891731/step, 19.1536 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42267500 1882.3493 10382.0573 6816.3133 76.9057 -67756.4707 -472.5118 0.0000 0.0000 21941.9723 -27129.3847 310.0731 -49071.3570 -26962.3166 310.3687 118.0954 108.6761 312886.9661 -4.6258 -4.8902 LDB: ============= START OF LOAD BALANCING ============== 9927.72 LDB: ============== END OF LOAD BALANCING =============== 9927.72 LDB: =============== DONE WITH MIGRATION ================ 9927.72 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9928.08 LDB: Largest compute 2505 load 0.037021 is 12.4% of average load 0.299445 LDB: Average compute 0.011284 is 3.8% of average load 0.299445 LDB: TIME 9928.08 LOAD: AVG 0.299445 MAX 0.334865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9928.08 LOAD: AVG 0.299445 MAX 0.334865 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9928.08 LOAD: AVG 0.299445 MAX 0.317323 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9928.09 LDB: =============== DONE WITH MIGRATION ================ 9928.09 Info: useSync: 1 useProxySync: 0 PRESSURE: 42268000 -359.536 -68.8957 -62.009 -68.8957 -676.09 67.6217 -62.009 67.6217 -319.647 GPRESSURE: 42268000 -348.222 -225.182 -132.827 -150.324 -503.583 81.0134 1.68065 -138.987 -429.66 PRESSAVG: 42268000 31.4589 -24.2514 -42.8158 -24.2514 -59.8786 -4.49582 -42.8158 -4.49582 -2.33248 GPRESSAVG: 42268000 32.4326 -22.292 -45.1991 -22.1833 -59.1075 -3.84503 -40.7726 -4.68776 -1.99147 TIMING: 42268000 CPU: 9928.44, 0.0088729/step Wall: 9928.44, 0.0088729/step, 19.057 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42268000 1941.0207 10280.2864 6797.2279 76.5260 -67447.4043 -771.8051 0.0000 0.0000 21835.2243 -27288.9240 308.5646 -49124.1483 -27120.1139 310.3252 -451.7576 -427.1550 312859.2333 -10.2507 -9.5555 PRESSURE: 42268500 223.921 -13.0591 118.418 -13.0591 -313.923 102.161 118.418 102.161 580.296 GPRESSURE: 42268500 234.081 -85.8299 101.3 16.5496 -360.031 108.337 164.828 271.33 664.567 PRESSAVG: 42268500 57.8303 41.3734 60.2417 41.3734 -35.2198 -63.0884 60.2417 -63.0884 -6.51112 GPRESSAVG: 42268500 57.3213 42.0584 60.3259 40.2396 -35.3555 -62.7972 59.6934 -63.0697 -6.49735 TIMING: 42268500 CPU: 9932.89, 0.0089064/step Wall: 9932.89, 0.0089064/step, 19.1277 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42268500 1878.2298 10223.2500 6881.8825 97.8404 -67722.9571 -520.9114 0.0000 0.0000 21807.9712 -27354.6945 308.1795 -49162.6657 -27178.1520 309.7274 163.4315 179.5391 310518.8663 5.3664 5.1561 PRESSURE: 42269000 220.697 252.894 -306.749 252.894 -152.81 -409.211 -306.749 -409.211 33.5464 GPRESSURE: 42269000 357.881 45.6542 -322.788 274.595 -170.167 -249.444 -91.949 -475.832 -35.2128 PRESSAVG: 42269000 71.9817 2.59112 -79.4571 2.59112 -40.6152 -21.0695 -79.4571 -21.0695 29.3652 GPRESSAVG: 42269000 71.174 2.67083 -79.1979 1.86634 -39.7289 -22.0791 -81.0597 -23.5999 27.8747 TIMING: 42269000 CPU: 9937.36, 0.00892436/step Wall: 9937.36, 0.00892436/step, 19.1651 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42269000 1834.4618 10500.6190 6838.5513 72.4126 -67787.1694 -507.7798 0.0000 0.0000 22110.0880 -26938.8164 312.4488 -49048.9044 -26766.1724 310.4396 33.8113 50.8338 311387.2261 20.2439 19.7733 LDB: ============= START OF LOAD BALANCING ============== 9941.98 LDB: ============== END OF LOAD BALANCING =============== 9941.98 LDB: =============== DONE WITH MIGRATION ================ 9941.98 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9942.34 LDB: Largest compute 96 load 0.037769 is 12.6% of average load 0.300180 LDB: Average compute 0.011335 is 3.8% of average load 0.300180 LDB: TIME 9942.34 LOAD: AVG 0.30018 MAX 0.326266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3689.94 MB LDB: TIME 9942.34 LOAD: AVG 0.30018 MAX 0.326266 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: TIME 9942.34 LOAD: AVG 0.30018 MAX 0.318016 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3689.94 MB LDB: ============== END OF LOAD BALANCING =============== 9942.35 LDB: =============== DONE WITH MIGRATION ================ 9942.35 Info: useSync: 1 useProxySync: 0 PRESSURE: 42269500 30.0965 -80.3298 81.6932 -80.3298 -59.1396 -350.346 81.6932 -350.346 -86.5749 GPRESSURE: 42269500 116.307 6.39383 120.323 -51.653 54.2119 -201.319 -6.40193 -162.482 -213.305 PRESSAVG: 42269500 33.584 -25.8614 -8.31391 -25.8614 1.35844 -11.4238 -8.31391 -11.4238 2.98479 GPRESSAVG: 42269500 33.8398 -24.9858 -9.20794 -25.3646 0.531115 -8.83373 -8.41803 -8.73601 4.46034 TIMING: 42269500 CPU: 9941.84, 0.00897542/step Wall: 9941.84, 0.00897542/step, 19.2735 hours remaining, 3689.937500 MB of memory in use. ENERGY: 42269500 1843.5908 10197.5887 6799.0701 89.1378 -67646.9956 -628.0733 0.0000 0.0000 21901.5305 -27444.1510 309.5016 -49345.6815 -27268.5796 310.3391 -38.5393 -14.2618 310819.1053 12.6424 12.9438 PRESSURE: 42270000 -193.893 -118.603 -0.261325 -118.603 30.1349 -39.9986 -0.261325 -39.9986 -89.4298 GPRESSURE: 42270000 -148.645 -14.2286 121.003 -235.128 139.678 132.411 98.0561 -8.7954 -121.168 PRESSAVG: 42270000 28.2952 -29.6219 34.6625 -29.6219 -32.5961 -5.15171 34.6625 -5.15171 15.0841 GPRESSAVG: 42270000 29.051 -27.7365 33.7699 -28.0268 -34.2536 -4.84236 35.7224 -5.03297 15.6211 TIMING: 42270000 CPU: 9946.32, 0.0089495/step Wall: 9946.32, 0.0089495/step, 19.2166 hours remaining, 3695.937500 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: 42270000 1860.9929 10274.3373 6836.7520 68.6809 -67678.8065 -741.6325 0.0000 0.0000 22043.4469 -27336.2290 311.5071 -49379.6759 -27169.9873 309.7886 -84.3959 -43.3783 311668.6605 3.5944 3.4728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42270000 WRITING COORDINATES TO DCD FILE AT STEP 42270000 WRITING COORDINATES TO RESTART FILE AT STEP 42270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42270500 -392.878 -185.478 -66.2945 -185.478 -248.282 4.34585 -66.2945 4.34585 88.3045 GPRESSURE: 42270500 -280.689 -199.609 -118.739 -181.646 -256.093 61.9554 -13.5356 -158.725 42.4255 PRESSAVG: 42270500 -7.83562 -2.46953 66.2171 -2.46953 -28.6363 -31.4161 66.2171 -31.4161 19.6129 GPRESSAVG: 42270500 -7.89551 -2.92642 67.6345 -3.71966 -27.7843 -30.8384 65.9733 -30.4878 19.6915 TIMING: 42270500 CPU: 9950.82, 0.00899558/step Wall: 9950.82, 0.00899558/step, 19.3143 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42270500 1869.5112 10195.7241 6806.9509 83.8483 -67921.7418 -605.9701 0.0000 0.0000 22027.3396 -27544.3379 311.2795 -49571.6775 -27371.3499 309.3461 -184.2851 -164.7853 310884.7387 -5.6197 -5.3294 LDB: ============= START OF LOAD BALANCING ============== 9956.37 LDB: ============== END OF LOAD BALANCING =============== 9956.37 LDB: =============== DONE WITH MIGRATION ================ 9956.38 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9956.73 LDB: Largest compute 2597 load 0.037697 is 12.5% of average load 0.300859 LDB: Average compute 0.011343 is 3.8% of average load 0.300859 LDB: TIME 9956.74 LOAD: AVG 0.300859 MAX 0.323042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 9956.74 LOAD: AVG 0.300859 MAX 0.323042 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 9956.74 LOAD: AVG 0.300859 MAX 0.318532 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 9956.74 LDB: =============== DONE WITH MIGRATION ================ 9956.74 Info: useSync: 1 useProxySync: 0 PRESSURE: 42271000 812.259 18.6023 304.466 18.6023 142.745 -16.2692 304.466 -16.2692 -370.755 GPRESSURE: 42271000 771.965 174.019 186.795 58.7427 61.668 52.4977 239.639 26.439 -218.157 PRESSAVG: 42271000 58.5891 -59.6937 34.014 -59.6937 -77.8203 35.6902 34.014 35.6902 21.6929 GPRESSAVG: 42271000 57.8876 -58.4868 34.6648 -59.0075 -79.8317 37.4537 33.7329 35.9507 21.7109 TIMING: 42271000 CPU: 9955.33, 0.00903438/step Wall: 9955.33, 0.00903438/step, 19.3963 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42271000 1835.2816 10315.6321 6806.0451 80.5649 -67498.9854 -682.3461 0.0000 0.0000 21857.2552 -27286.5525 308.8759 -49143.8078 -27114.8739 309.1957 194.7498 205.1589 311333.4348 0.8206 -0.0777 PRESSURE: 42271500 263.74 443.727 59.175 443.727 455.891 26.1424 59.175 26.1424 -131.312 GPRESSURE: 42271500 376.154 422.849 57.3612 490.98 414.944 63.8112 130.264 67.8254 -175.279 PRESSAVG: 42271500 117.3 -32.6096 64.6043 -32.6096 -28.2759 43.0505 64.6043 43.0505 6.61873 GPRESSAVG: 42271500 117.946 -33.9501 63.9295 -32.7826 -26.7792 43.882 65.0095 42.4327 7.60797 TIMING: 42271500 CPU: 9959.83, 0.00899344/step Wall: 9959.83, 0.00899344/step, 19.3072 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42271500 1857.1464 10255.1786 6774.0616 79.5130 -67658.2217 -621.6426 0.0000 0.0000 21925.4274 -27388.5372 309.8393 -49313.9646 -27212.3350 309.7265 196.1063 205.2729 310855.8956 31.8811 32.9248 PRESSURE: 42272000 -77.1354 -12.4895 -41.2335 -12.4895 124.888 -262.007 -41.2335 -262.007 406.559 GPRESSURE: 42272000 -77.8081 -137.155 -135.053 97.5103 280.972 -291.656 -1.66869 -94.4729 301.838 PRESSAVG: 42272000 -11.0687 10.2069 61.9914 10.2069 -44.0471 40.8555 61.9914 40.8555 6.74896 GPRESSAVG: 42272000 -11.3699 7.9345 62.031 9.99535 -43.9913 41.4499 62.5794 40.8703 6.74308 TIMING: 42272000 CPU: 9964.32, 0.00898557/step Wall: 9964.32, 0.00898557/step, 19.289 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42272000 1873.7932 10261.4172 6836.1233 73.7040 -67937.5281 -490.8020 0.0000 0.0000 21754.0971 -27629.1952 307.4181 -49383.2923 -27476.5354 308.4715 151.4373 168.3340 311076.8154 -16.1223 -16.2060 PRESSURE: 42272500 -167.331 -540.314 40.8541 -540.314 62.907 -253.036 40.8541 -253.036 -61.6503 GPRESSURE: 42272500 -211.006 -349.988 -140.238 -454.028 98.8252 -245.882 80.5949 -500.093 -35.3695 PRESSAVG: 42272500 -0.962234 -80.7441 37.3238 -80.7441 -16.0411 18.2094 37.3238 18.2094 18.9113 GPRESSAVG: 42272500 -0.90964 -81.0187 36.8505 -82.2843 -18.0619 19.1523 37.7456 17.6128 18.1288 TIMING: 42272500 CPU: 9968.89, 0.00912815/step Wall: 9968.89, 0.00912814/step, 19.5938 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42272500 1855.4315 10311.0582 6862.2933 68.0635 -67560.8725 -795.8698 0.0000 0.0000 21913.8816 -27346.0141 309.6761 -49259.8957 -27176.4096 308.9783 -55.3582 -49.1833 310301.7898 0.6360 -0.2809 LDB: ============= START OF LOAD BALANCING ============== 9970.84 LDB: ============== END OF LOAD BALANCING =============== 9970.84 LDB: =============== DONE WITH MIGRATION ================ 9970.84 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9971.21 LDB: Largest compute 2616 load 0.038192 is 12.6% of average load 0.301999 LDB: Average compute 0.011392 is 3.8% of average load 0.301999 LDB: TIME 9971.21 LOAD: AVG 0.301999 MAX 0.33185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 9971.21 LOAD: AVG 0.301999 MAX 0.33185 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 9971.21 LOAD: AVG 0.301999 MAX 0.319943 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 9971.22 LDB: =============== DONE WITH MIGRATION ================ 9971.22 Info: useSync: 1 useProxySync: 0 PRESSURE: 42273000 -313.473 324.169 165.338 324.169 165.896 -319.461 165.338 -319.461 -89.5532 GPRESSURE: 42273000 -231.929 513.067 140.462 261.065 152.389 -279.805 77.536 -354.499 -133.349 PRESSAVG: 42273000 35.9705 1.65587 37.5183 1.65587 -52.1409 -9.49932 37.5183 -9.49932 -3.62231 GPRESSAVG: 42273000 35.5223 1.30287 39.3997 1.33098 -51.618 -10.877 36.9197 -8.13784 -4.36462 TIMING: 42273000 CPU: 9973.42, 0.0090559/step Wall: 9973.42, 0.0090559/step, 19.4375 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42273000 1889.7776 10345.7753 6792.1908 90.9726 -67616.0541 -749.8205 0.0000 0.0000 21943.5254 -27303.6329 310.0950 -49247.1583 -27135.9800 310.0196 -79.0431 -70.9630 310972.0070 -6.5976 -6.8201 PRESSURE: 42273500 385.249 205.053 214.928 205.053 49.0197 191.158 214.928 191.158 -140.888 GPRESSURE: 42273500 513.044 325.68 194.055 157.129 -88.8142 243.118 101.788 208.75 -59.1472 PRESSAVG: 42273500 29.4989 -22.8803 55.5739 -22.8803 6.61484 35.6303 55.5739 35.6303 -19.2831 GPRESSAVG: 42273500 29.6808 -19.5309 53.3284 -21.9345 6.72594 36.2879 55.393 32.5174 -20.3726 TIMING: 42273500 CPU: 9977.97, 0.00910046/step Wall: 9977.97, 0.00910046/step, 19.5319 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42273500 1857.3508 10268.3248 6835.4550 80.3324 -67757.8137 -641.5439 0.0000 0.0000 21994.4838 -27363.4108 310.8152 -49357.8946 -27192.6750 309.0729 97.7936 121.6944 310369.3083 5.6102 5.3447 PRESSURE: 42274000 -121.719 -265.203 -187.822 -265.203 150.238 294.973 -187.822 294.973 -224.588 GPRESSURE: 42274000 -65.2584 -388.365 -160.776 -322.804 260.194 70.2902 -175.645 164.473 -278.6 PRESSAVG: 42274000 -17.1132 -100.253 -14.1005 -100.253 20.8873 33.0333 -14.1005 33.0333 -23.0109 GPRESSAVG: 42274000 -19.2887 -101.232 -13.1207 -101.029 21.0991 35.2265 -14.974 33.3357 -22.9011 TIMING: 42274000 CPU: 9982.5, 0.00906247/step Wall: 9982.5, 0.00906247/step, 19.4491 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42274000 1916.3284 10354.5785 6888.9886 89.9038 -67627.8824 -670.0675 0.0000 0.0000 21833.9680 -27214.1824 308.5468 -49048.1505 -27044.9943 309.5631 -65.3564 -27.8883 311269.1992 -6.4123 -7.0302 LDB: ============= START OF LOAD BALANCING ============== 9985.35 LDB: ============== END OF LOAD BALANCING =============== 9985.35 LDB: =============== DONE WITH MIGRATION ================ 9985.35 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 9985.71 LDB: Largest compute 2521 load 0.039486 is 13.1% of average load 0.301069 LDB: Average compute 0.011344 is 3.8% of average load 0.301069 LDB: TIME 9985.71 LOAD: AVG 0.301069 MAX 0.328289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 9985.72 LOAD: AVG 0.301069 MAX 0.328289 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 9985.72 LOAD: AVG 0.301069 MAX 0.318829 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 9985.72 LDB: =============== DONE WITH MIGRATION ================ 9985.72 Info: useSync: 1 useProxySync: 0 PRESSURE: 42274500 86.1265 -145.399 133.793 -145.399 -288.682 -255.932 133.793 -255.932 11.0509 GPRESSURE: 42274500 316.547 -148.223 -26.909 -169.929 -297.613 -270.706 133.62 27.5132 -147.942 PRESSAVG: 42274500 50.2671 -102.154 -37.9534 -102.154 -78.1019 -39.3634 -37.9534 -39.3634 13.0367 GPRESSAVG: 42274500 50.6602 -101.748 -39.881 -101.237 -77.171 -39.6214 -36.9253 -38.9157 13.8374 TIMING: 42274500 CPU: 9987.03, 0.00906849/step Wall: 9987.03, 0.00906849/step, 19.4607 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42274500 1861.6729 10326.4854 6864.2755 76.3808 -67583.5876 -624.3813 0.0000 0.0000 21975.4032 -27103.7511 310.5455 -49079.1543 -26921.0913 310.1479 -63.8350 -43.0025 311066.5568 -4.9327 -4.2245 WRITING COORDINATES TO DCD FILE AT STEP 42275000 WRITING COORDINATES TO RESTART FILE AT STEP 42275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42275000 -198.963 250.033 202.943 250.033 265.802 -72.179 202.943 -72.179 -10.5879 GPRESSURE: 42275000 -96.3503 27.1676 262.771 444.752 248.431 -49.1126 144.989 -79.4607 4.14341 PRESSAVG: 42275000 113.796 20.948 -17.689 20.948 -0.817771 -27.2084 -17.689 -27.2084 40.5179 GPRESSAVG: 42275000 111.892 20.8456 -18.0818 20.2528 -0.590536 -27.8141 -18.254 -26.6257 38.7237 TIMING: 42275000 CPU: 9991.62, 0.00918789/step Wall: 9991.62, 0.00918789/step, 19.7157 hours remaining, 3695.937500 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: 42275000 1860.6049 10234.6431 6873.2622 88.5024 -67715.4140 -656.3788 0.0000 0.0000 22012.7060 -27302.0743 311.0727 -49314.7803 -27133.3282 309.9934 18.7502 52.0748 310876.9414 51.1654 50.0085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42275000 WRITING VELOCITIES TO RESTART FILE AT STEP 42275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42275500 -137.699 -280.2 12.0838 -280.2 458.921 -137.88 12.0838 -137.88 303.329 GPRESSURE: 42275500 -25.9073 -298.048 52.6817 -323.109 334.77 -213.443 93.7389 -159.58 387.791 PRESSAVG: 42275500 -2.96122 2.70876 15.9132 2.70876 -49.7187 -13.477 15.9132 -13.477 -39.3988 GPRESSAVG: 42275500 -1.66263 4.14639 16.6674 2.78925 -51.7515 -13.7537 13.1304 -13.9051 -39.002 TIMING: 42275500 CPU: 9996.13, 0.00901998/step Wall: 9996.13, 0.00901998/step, 19.3541 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42275500 1874.6547 10166.2429 6859.0450 82.0027 -67296.4979 -846.3061 0.0000 0.0000 21820.0409 -27340.8178 308.3500 -49160.8587 -27166.5509 309.5459 208.1835 232.2179 311552.1537 -30.6929 -30.8054 LDB: ============= START OF LOAD BALANCING ============== 9999.89 LDB: ============== END OF LOAD BALANCING =============== 9999.89 LDB: =============== DONE WITH MIGRATION ================ 9999.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10000.3 LDB: Largest compute 2616 load 0.039998 is 13.3% of average load 0.300610 LDB: Average compute 0.011299 is 3.8% of average load 0.300610 LDB: TIME 10000.3 LOAD: AVG 0.30061 MAX 0.327455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10000.3 LOAD: AVG 0.30061 MAX 0.327455 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10000.3 LOAD: AVG 0.30061 MAX 0.318534 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10000.3 LDB: =============== DONE WITH MIGRATION ================ 10000.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42276000 -135.827 191.769 -90.8306 191.769 19.9634 337.591 -90.8306 337.591 -358.896 GPRESSURE: 42276000 -14.5704 14.8405 -60.9545 125.096 67.8237 364.282 -96.6605 229.66 -497.833 PRESSAVG: 42276000 -53.0969 -13.4036 -9.99628 -13.4036 28.4214 -16.7664 -9.99628 -16.7664 -19.7356 GPRESSAVG: 42276000 -53.2091 -14.6676 -10.1493 -10.7909 27.5238 -17.8223 -10.6997 -17.3057 -19.6335 TIMING: 42276000 CPU: 10000.7, 0.00908505/step Wall: 10000.7, 0.00908505/step, 19.4925 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42276000 1889.3420 10331.3841 6802.2987 94.0185 -67552.1327 -692.5348 0.0000 0.0000 21918.9938 -27208.6304 309.7484 -49127.6242 -27038.1323 309.7928 -158.2534 -148.1931 310972.3910 -14.8037 -15.1062 PRESSURE: 42276500 510.659 -61.9817 0.700225 -61.9817 370.789 281.736 0.700225 281.736 242.963 GPRESSURE: 42276500 359.635 77.1957 26.6868 -188.282 363.699 323.554 101.273 385.068 418.945 PRESSAVG: 42276500 -37.1767 -12.5473 83.5432 -12.5473 11.5283 55.003 83.5432 55.003 -22.3672 GPRESSAVG: 42276500 -37.2212 -11.0617 83.8108 -9.45133 11.5744 54.8647 84.4724 53.8429 -21.7435 TIMING: 42276500 CPU: 10005.2, 0.0090591/step Wall: 10005.2, 0.0090591/step, 19.4355 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42276500 1817.8115 10350.9553 6828.6151 79.8062 -67875.6623 -352.6878 0.0000 0.0000 21921.7591 -27229.4029 309.7874 -49151.1620 -27065.3832 310.5325 374.8036 380.7596 311082.3887 -16.0052 -15.7967 PRESSURE: 42277000 -689.445 -241.021 215.86 -241.021 513.023 -133.987 215.86 -133.987 382.565 GPRESSURE: 42277000 -560.942 31.4771 364.492 -27.5208 603.644 -154.372 25.4782 -144.985 259.429 PRESSAVG: 42277000 -81.0667 -1.94687 -5.84113 -1.94687 48.3422 41.151 -5.84113 41.151 5.53374 GPRESSAVG: 42277000 -80.5187 -2.29728 -5.58666 -3.00028 48.4682 42.5205 -5.6201 42.2341 5.19417 TIMING: 42277000 CPU: 10009.7, 0.00906101/step Wall: 10009.7, 0.00906101/step, 19.4384 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42277000 1880.2600 10364.0307 6842.9607 72.8009 -67511.8529 -724.7261 0.0000 0.0000 22055.5660 -27020.9606 311.6783 -49076.5266 -26844.6812 310.3249 68.7145 100.7103 311042.1747 -9.0636 -8.9521 LDB: ============= START OF LOAD BALANCING ============== 10014.4 LDB: ============== END OF LOAD BALANCING =============== 10014.4 LDB: =============== DONE WITH MIGRATION ================ 10014.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10014.8 LDB: Largest compute 120 load 0.037985 is 12.6% of average load 0.300636 LDB: Average compute 0.011313 is 3.8% of average load 0.300636 LDB: TIME 10014.8 LOAD: AVG 0.300636 MAX 0.327982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10014.8 LOAD: AVG 0.300636 MAX 0.327982 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10014.8 LOAD: AVG 0.300636 MAX 0.318231 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10014.8 LDB: =============== DONE WITH MIGRATION ================ 10014.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42277500 -200.016 213.928 -87.7638 213.928 -482.058 58.9266 -87.7638 58.9266 -356.889 GPRESSURE: 42277500 -83.4459 134.247 -150.146 -76.4862 -365.807 11.6257 -371.538 -13.4454 -540.514 PRESSAVG: 42277500 -10.8564 46.6163 -10.6278 46.6163 -18.9037 -1.76749 -10.6278 -1.76749 -36.0987 GPRESSAVG: 42277500 -11.5756 46.4459 -11.0939 49.0145 -18.561 -5.22279 -10.7853 -1.53388 -34.4764 TIMING: 42277500 CPU: 10014.3, 0.00907495/step Wall: 10014.3, 0.00907495/step, 19.467 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42277500 1912.5086 10341.8647 6830.8866 78.8993 -67738.2587 -697.0146 0.0000 0.0000 21850.6004 -27420.5139 308.7819 -49271.1142 -27252.2457 310.1347 -346.3208 -329.9223 311535.3258 -21.9529 -21.5377 PRESSURE: 42278000 -145.465 18.9438 -28.598 18.9438 -79.5416 83.7614 -28.598 83.7614 -217.584 GPRESSURE: 42278000 -275.171 -109.755 -52.3696 -39.5214 75.5703 329.763 22.3662 -120.906 -155.583 PRESSAVG: 42278000 -8.51378 14.6531 33.7239 14.6531 0.905108 0.252535 33.7239 0.252535 -7.64393 GPRESSAVG: 42278000 -8.99638 14.5021 34.6732 16.5806 0.908853 0.139007 35.1922 0.264054 -6.17336 TIMING: 42278000 CPU: 10018.8, 0.00902145/step Wall: 10018.8, 0.00902145/step, 19.351 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42278000 1884.2332 10462.2355 6784.7672 86.9907 -67750.4049 -789.4242 0.0000 0.0000 21871.6061 -27449.9964 309.0787 -49321.6025 -27280.4956 309.5455 -147.5304 -118.3946 309950.1103 -5.0842 -4.7536 PRESSURE: 42278500 338.788 -67.5442 101.931 -67.5442 -1103.26 -78.1382 101.931 -78.1382 -116.015 GPRESSURE: 42278500 327.805 -111.797 41.1773 -16.8064 -977.918 -7.39661 341.865 -26.89 -202.944 PRESSAVG: 42278500 6.29946 -93.8191 -49.1977 -93.8191 -39.3382 -32.1009 -49.1977 -32.1009 6.90068 GPRESSAVG: 42278500 7.01945 -92.3922 -49.8482 -95.2904 -37.5874 -34.0041 -49.347 -30.6939 6.35381 TIMING: 42278500 CPU: 10023.3, 0.00903271/step Wall: 10023.3, 0.00903271/step, 19.3739 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42278500 1822.2254 10371.4233 6874.7730 87.2651 -67696.9066 -880.8338 0.0000 0.0000 21903.4032 -27518.6504 309.5281 -49422.0536 -27344.1928 309.0286 -293.4945 -284.3523 313031.1549 -8.7127 -8.0714 LDB: ============= START OF LOAD BALANCING ============== 10028.8 LDB: ============== END OF LOAD BALANCING =============== 10028.8 LDB: =============== DONE WITH MIGRATION ================ 10028.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10029.2 LDB: Largest compute 130 load 0.037655 is 12.5% of average load 0.300413 LDB: Average compute 0.011332 is 3.8% of average load 0.300413 LDB: TIME 10029.2 LOAD: AVG 0.300413 MAX 0.328758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10029.2 LOAD: AVG 0.300413 MAX 0.328758 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10029.2 LOAD: AVG 0.300413 MAX 0.318136 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10029.2 LDB: =============== DONE WITH MIGRATION ================ 10029.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42279000 286.248 -331.67 651.471 -331.67 -520.298 -8.53857 651.471 -8.53857 -73.2752 GPRESSURE: 42279000 333.427 -336.772 587.869 -482.208 -337.663 59.6666 520.498 -10.3736 -308.493 PRESSAVG: 42279000 24.682 -50.4157 -58.9744 -50.4157 -73.5205 20.2333 -58.9744 20.2333 -1.96268 GPRESSAVG: 42279000 24.0951 -48.2273 -58.284 -52.4433 -75.2321 20.861 -59.0082 21.6804 -1.43563 TIMING: 42279000 CPU: 10027.8, 0.00900107/step Wall: 10027.8, 0.00900107/step, 19.3048 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42279000 1862.3010 10485.4904 6872.6889 91.8796 -67895.3079 -679.4458 0.0000 0.0000 21935.4133 -27326.9805 309.9804 -49262.3939 -27149.9124 309.6203 -102.4418 -104.2432 311888.9042 -16.9337 -17.5242 PRESSURE: 42279500 -477.909 129.092 -120.86 129.092 -128.815 64.6005 -120.86 64.6005 -417.585 GPRESSURE: 42279500 -507.901 28.0108 -155.387 71.4207 -114.51 -68.9405 -158.416 80.9772 -422.175 PRESSAVG: 42279500 42.7767 -34.0531 15.4491 -34.0531 10.8648 -24.898 15.4491 -24.898 -24.8345 GPRESSAVG: 42279500 43.4431 -34.2657 15.1039 -33.7794 9.86011 -25.6936 15.2028 -25.3884 -23.3585 TIMING: 42279500 CPU: 10032.4, 0.00912493/step Wall: 10032.4, 0.00912493/step, 19.5692 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42279500 1947.8035 10528.2989 6854.8364 76.0018 -67702.6700 -714.6699 0.0000 0.0000 21755.1447 -27255.2546 307.4329 -49010.3993 -27083.0384 310.7775 -341.4364 -348.1956 311919.4776 9.6023 9.9816 WRITING COORDINATES TO DCD FILE AT STEP 42280000 WRITING COORDINATES TO RESTART FILE AT STEP 42280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42280000 -305.725 -47.7325 -122.672 -47.7325 -250.873 169.638 -122.672 169.638 -68.5091 GPRESSURE: 42280000 -351.56 32.7751 -62.2084 -141.266 -258.857 80.3367 -268.662 184.351 54.4677 PRESSAVG: 42280000 -28.784 -67.1805 -3.47982 -67.1805 48.1928 11.327 -3.47982 11.327 -13.8506 GPRESSAVG: 42280000 -29.0543 -67.2179 -0.303628 -67.3163 50.4586 10.325 -2.7356 10.7794 -13.7605 TIMING: 42280000 CPU: 10037, 0.00919208/step Wall: 10037, 0.00919208/step, 19.7119 hours remaining, 3695.937500 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: 42280000 1891.0675 10406.4469 6850.9970 79.7402 -67828.9845 -634.2623 0.0000 0.0000 22037.1054 -27197.8899 311.4175 -49234.9952 -27024.6674 310.6614 -208.3692 -185.3165 311974.1025 1.8527 2.5479 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42280000 PRESSURE: 42280500 82.9392 -78.4518 -25.4873 -78.4518 -33.9299 137.829 -25.4873 137.829 -15.6924 GPRESSURE: 42280500 41.6887 -107.094 33.9511 43.7951 46.3405 114.74 114.082 43.1105 -2.96772 PRESSAVG: 42280500 6.25018 -17.862 -43.6331 -17.862 -2.65301 17.0445 -43.6331 17.0445 -47.0841 GPRESSAVG: 42280500 5.84178 -18.9002 -43.5714 -17.017 -0.704278 15.2664 -44.6155 18.6176 -46.6581 TIMING: 42280500 CPU: 10041.5, 0.00907966/step Wall: 10041.5, 0.00907966/step, 19.4696 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42280500 1844.5940 10354.2776 6820.9221 75.0021 -67584.2787 -545.9387 0.0000 0.0000 21994.2474 -27041.1741 310.8118 -49035.4215 -26866.6047 311.1908 11.1057 28.3538 311931.4752 -14.4957 -13.8402 LDB: ============= START OF LOAD BALANCING ============== 10043.4 LDB: ============== END OF LOAD BALANCING =============== 10043.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10043.5 LDB: ============= START OF LOAD BALANCING ============== 10043.8 LDB: Largest compute 2506 load 0.037561 is 12.5% of average load 0.300679 LDB: Average compute 0.011293 is 3.8% of average load 0.300679 LDB: TIME 10043.8 LOAD: AVG 0.300679 MAX 0.322112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10043.8 LOAD: AVG 0.300679 MAX 0.322112 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10043.8 LOAD: AVG 0.300679 MAX 0.318326 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10043.8 LDB: =============== DONE WITH MIGRATION ================ 10043.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42281000 -213.594 106.128 -86.808 106.128 -281.312 113.797 -86.808 113.797 -494.702 GPRESSURE: 42281000 -139.038 155.013 -100.648 170.184 -360.632 11.953 -82.8327 -51.0119 -435.487 PRESSAVG: 42281000 60.4154 -11.799 -15.1659 -11.799 12.6047 11.6367 -15.1659 11.6367 8.10375 GPRESSAVG: 42281000 60.7122 -9.7894 -15.3051 -11.9166 12.0839 13.911 -14.8875 7.95795 6.97675 TIMING: 42281000 CPU: 10046, 0.00902353/step Wall: 10046, 0.00902353/step, 19.3479 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42281000 1907.6390 10404.5205 6852.2634 89.9521 -67532.9678 -738.3737 0.0000 0.0000 21959.3882 -27057.5783 310.3192 -49016.9665 -26878.0997 310.6468 -329.8693 -311.7191 311334.4212 27.0413 26.5910 PRESSURE: 42281500 306.879 -306.117 89.2624 -306.117 -215.339 -211.446 89.2624 -211.446 197.913 GPRESSURE: 42281500 455.597 -306.648 169.26 -324.132 -93.6302 -192.586 -52.9168 -248.176 41.862 PRESSAVG: 42281500 57.4604 23.101 -9.36287 23.101 -28.1798 -19.6182 -9.36287 -19.6182 8.91845 GPRESSAVG: 42281500 57.2035 21.6366 -9.14695 23.5675 -28.0381 -20.1918 -10.9305 -16.3192 9.21858 TIMING: 42281500 CPU: 10050.5, 0.00898934/step Wall: 10050.5, 0.00898934/step, 19.2734 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42281500 1864.0668 10390.1293 6862.9202 85.1290 -67562.7832 -640.7789 0.0000 0.0000 21719.7696 -27281.5472 306.9330 -49001.3168 -27118.7609 310.8858 96.4844 134.6098 310392.5729 12.7330 12.7946 PRESSURE: 42282000 627.53 -235.382 -255.019 -235.382 216.529 -424.727 -255.019 -424.727 242.571 GPRESSURE: 42282000 692.524 -249.079 -87.115 -255.006 254.016 -344.895 -306.667 -541.819 206.584 PRESSAVG: 42282000 48.1476 7.0849 -35.5942 7.0849 50.0722 38.421 -35.5942 38.421 29.0034 GPRESSAVG: 42282000 44.3712 8.40025 -34.0893 2.7819 49.7881 37.8254 -33.3518 38.4085 28.44 TIMING: 42282000 CPU: 10055, 0.00899683/step Wall: 10055, 0.00899683/step, 19.2882 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42282000 1891.3917 10348.8176 6821.0927 74.0924 -67990.9182 -472.5884 0.0000 0.0000 21906.4942 -27421.6180 309.5717 -49328.1122 -27250.6014 308.7200 362.2101 384.3747 309654.3293 42.4078 40.8664 LDB: ============= START OF LOAD BALANCING ============== 10057.8 LDB: ============== END OF LOAD BALANCING =============== 10057.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10057.8 LDB: ============= START OF LOAD BALANCING ============== 10058.2 LDB: Largest compute 2597 load 0.039931 is 13.2% of average load 0.301980 LDB: Average compute 0.011357 is 3.8% of average load 0.301980 LDB: TIME 10058.2 LOAD: AVG 0.30198 MAX 0.328722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10058.2 LOAD: AVG 0.30198 MAX 0.328722 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10058.2 LOAD: AVG 0.30198 MAX 0.319297 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10058.2 LDB: =============== DONE WITH MIGRATION ================ 10058.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42282500 478.078 -55.7011 9.38582 -55.7011 -161.335 -369.509 9.38582 -369.509 210.355 GPRESSURE: 42282500 552.853 23.4998 -38.1976 14.1057 -177.263 -177.857 48.3282 -113.187 255.978 PRESSAVG: 42282500 25.8067 23.3466 -36.9024 23.3466 -52.9871 -16.7827 -36.9024 -16.7827 14.5272 GPRESSAVG: 42282500 26.7349 20.8663 -35.2227 24.6113 -53.2424 -16.5458 -39.9712 -15.0221 14.6429 TIMING: 42282500 CPU: 10059.5, 0.00903021/step Wall: 10059.5, 0.00903021/step, 19.3585 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42282500 1827.3111 10262.9274 6824.0945 85.7175 -67747.5015 -545.5202 0.0000 0.0000 22045.6565 -27247.3148 311.5383 -49292.9713 -27073.3745 309.6653 175.6991 210.5226 311082.7072 -4.2178 -3.9549 PRESSURE: 42283000 26.0811 111.669 223.791 111.669 -915.489 182.469 223.791 182.469 -58.0028 GPRESSURE: 42283000 70.7234 146.121 90.5268 15.0313 -867.44 187.242 262.284 142.67 -112.541 PRESSAVG: 42283000 -8.12024 37.1507 -9.28303 37.1507 59.6043 43.669 -9.28303 43.669 36.2288 GPRESSAVG: 42283000 -8.09012 36.9789 -6.91089 34.4243 61.6305 43.1023 -10.12 42.4796 34.766 TIMING: 42283000 CPU: 10064, 0.00904361/step Wall: 10064, 0.00904361/step, 19.386 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42283000 1846.8457 10403.5328 6872.4899 83.4419 -67781.5205 -602.1779 0.0000 0.0000 21908.0403 -27269.3478 309.5936 -49177.3881 -27103.7090 309.0724 -315.8035 -303.0857 309634.3022 29.2376 29.4355 PRESSURE: 42283500 -215.856 -216.905 -415.897 -216.905 14.4758 109.426 -415.897 109.426 -269.869 GPRESSURE: 42283500 -150.735 -65.1465 -342.172 -172.33 -71.2783 150.097 -346.111 210.955 -208.838 PRESSAVG: 42283500 17.4229 -15.829 -33.6743 -15.829 34.279 67.9659 -33.6743 67.9659 -3.03758 GPRESSAVG: 42283500 19.1466 -14.7021 -35.1909 -13.9808 33.2507 67.2291 -33.6741 69.4605 -0.957651 TIMING: 42283500 CPU: 10068.6, 0.00904313/step Wall: 10068.6, 0.00904313/step, 19.3837 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42283500 1952.5961 10382.7317 6917.4895 93.6339 -67598.5787 -812.8819 0.0000 0.0000 21812.1392 -27252.8701 308.2384 -49065.0093 -27084.7044 309.6765 -157.0830 -143.6171 309576.0936 16.2214 17.1465 LDB: ============= START OF LOAD BALANCING ============== 10072.3 LDB: ============== END OF LOAD BALANCING =============== 10072.3 LDB: =============== DONE WITH MIGRATION ================ 10072.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10072.7 LDB: Largest compute 2597 load 0.037121 is 12.3% of average load 0.302167 LDB: Average compute 0.011358 is 3.8% of average load 0.302167 LDB: TIME 10072.7 LOAD: AVG 0.302167 MAX 0.325794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10072.7 LOAD: AVG 0.302167 MAX 0.325794 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10072.7 LOAD: AVG 0.302167 MAX 0.320262 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10072.7 LDB: =============== DONE WITH MIGRATION ================ 10072.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42284000 -458.219 29.8412 118.446 29.8412 -594.407 -8.51552 118.446 -8.51552 -270.109 GPRESSURE: 42284000 -508.633 -128.011 92.4769 -59.4548 -494.563 106.384 203.701 -78.217 -290.918 PRESSAVG: 42284000 -39.3781 54.1205 6.86664 54.1205 34.3275 -18.8818 6.86664 -18.8818 -24.5673 GPRESSAVG: 42284000 -40.3113 54.0253 6.662 53.5426 36.1651 -17.1767 9.38599 -21.0408 -25.1336 TIMING: 42284000 CPU: 10073.1, 0.00901474/step Wall: 10073.1, 0.00901474/step, 19.3216 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42284000 1898.7400 10278.8135 6843.5508 92.2212 -67627.2541 -592.5026 0.0000 0.0000 22094.9433 -27011.4878 312.2348 -49106.4312 -26823.8339 310.8876 -440.9118 -431.3713 312316.1938 -9.8726 -9.7599 PRESSURE: 42284500 155.543 -454.428 -19.848 -454.428 -313.961 -274.063 -19.848 -274.063 -161.917 GPRESSURE: 42284500 177.092 -537.555 -112.948 -441.903 -167.803 -182.541 -5.30267 -287.432 -255.734 PRESSAVG: 42284500 35.8187 -3.19418 28.3499 -3.19418 32.9475 -15.8389 28.3499 -15.8389 -7.16012 GPRESSAVG: 42284500 34.811 -0.970238 29.4807 -2.53918 32.3333 -17.3982 29.0728 -13.0652 -6.93428 TIMING: 42284500 CPU: 10077.5, 0.00895308/step Wall: 10077.5, 0.00895308/step, 19.1882 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42284500 1904.2661 10325.1370 6793.0048 83.8237 -67444.2311 -708.4510 0.0000 0.0000 21948.1012 -27098.3493 310.1597 -49046.4505 -26927.9193 311.1952 -106.7783 -82.1482 311726.6096 20.5354 20.0700 PRESSURE: 42285000 -10.0264 -12.6559 -202.61 -12.6559 -626.7 270.895 -202.61 270.895 -688.338 GPRESSURE: 42285000 -88.5161 -63.6254 -66.9687 -34.4701 -572.987 313.189 -191.05 78.4158 -537.849 PRESSAVG: 42285000 71.4038 -31.043 7.4256 -31.043 -13.8764 -25.838 7.4256 -25.838 25.7736 GPRESSAVG: 42285000 70.9014 -31.1506 6.02303 -31.5862 -15.3964 -24.6512 10.0851 -26.5448 24.6717 TIMING: 42285000 CPU: 10082, 0.00897138/step Wall: 10082, 0.00897138/step, 19.2262 hours remaining, 3695.937500 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: 42285000 1912.7412 10386.2893 6828.9505 81.8353 -67713.7910 -694.8967 0.0000 0.0000 21970.6720 -27228.1993 310.4787 -49198.8713 -27048.3272 310.4878 -441.6882 -399.7843 309544.6712 27.7670 26.7256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42285000 WRITING COORDINATES TO DCD FILE AT STEP 42285000 WRITING COORDINATES TO RESTART FILE AT STEP 42285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42285000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10086.7 LDB: ============== END OF LOAD BALANCING =============== 10086.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10086.7 LDB: ============= START OF LOAD BALANCING ============== 10087.1 LDB: Largest compute 2945 load 0.038955 is 12.9% of average load 0.301462 LDB: Average compute 0.011356 is 3.8% of average load 0.301462 LDB: TIME 10087.1 LOAD: AVG 0.301462 MAX 0.320693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10087.1 LOAD: AVG 0.301462 MAX 0.320693 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10087.1 LOAD: AVG 0.301462 MAX 0.318691 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10087.1 LDB: =============== DONE WITH MIGRATION ================ 10087.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42285500 -812.399 136.15 3.56153 136.15 -898.168 -302.818 3.56153 -302.818 0.855913 GPRESSURE: 42285500 -767.218 -42.2761 88.9938 107.082 -792.56 -382.325 -64.1385 -203.346 25.7118 PRESSAVG: 42285500 21.9042 -14.1201 52.8708 -14.1201 -32.6962 -67.6675 52.8708 -67.6675 -18.5509 GPRESSAVG: 42285500 24.8846 -11.5487 53.0263 -13.5087 -34.4149 -67.821 52.9987 -67.3728 -18.942 TIMING: 42285500 CPU: 10086.6, 0.00905578/step Wall: 10086.6, 0.00905578/step, 19.4058 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42285500 1876.8475 10366.4457 6862.8896 89.6505 -67916.5102 -545.1370 0.0000 0.0000 22055.5550 -27210.2587 311.6782 -49265.8137 -27041.6184 310.8981 -569.9035 -511.3555 310321.7619 -9.7810 -9.4908 PRESSURE: 42286000 -135.907 -160.339 196.12 -160.339 326.125 287.853 196.12 287.853 -30.5686 GPRESSURE: 42286000 21.9601 -48.9803 251.365 -82.2977 230.934 387.576 -34.4488 229.464 76.8562 PRESSAVG: 42286000 -19.6812 -24.9296 29.1943 -24.9296 -80.1147 -8.68562 29.1943 -8.68562 -0.996768 GPRESSAVG: 42286000 -19.5991 -24.7666 30.3803 -26.859 -81.1827 -8.15232 29.5719 -7.16161 -0.148754 TIMING: 42286000 CPU: 10091.1, 0.00906177/step Wall: 10091.1, 0.00906177/step, 19.4174 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42286000 1842.8302 10219.9675 6817.4073 83.7232 -67659.9659 -611.2072 0.0000 0.0000 21927.3311 -27379.9137 309.8662 -49307.2448 -27200.6503 309.8446 53.2166 109.9167 311000.2223 -33.5976 -33.6435 PRESSURE: 42286500 -309.511 273.229 97.0172 273.229 -266.854 -114.541 97.0172 -114.541 -166.994 GPRESSURE: 42286500 -156.978 241.311 -19.7018 452.142 -237.445 -174.588 44.5271 -168.509 -227.107 PRESSAVG: 42286500 -1.93435 37.2493 57.1666 37.2493 51.0642 -8.9365 57.1666 -8.9365 62.7138 GPRESSAVG: 42286500 -1.82701 38.1536 54.1919 36.8593 52.2727 -9.21436 56.8054 -7.87401 61.4131 TIMING: 42286500 CPU: 10095.6, 0.00905082/step Wall: 10095.6, 0.00905082/step, 19.3926 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42286500 1828.2083 10137.5057 6864.0717 92.1320 -67807.3681 -669.6994 0.0000 0.0000 21949.3347 -27605.8150 310.1771 -49555.1498 -27430.6184 308.5885 -247.7861 -207.1765 311857.6140 37.2812 37.2863 LDB: ============= START OF LOAD BALANCING ============== 10101.2 LDB: ============== END OF LOAD BALANCING =============== 10101.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10101.2 LDB: ============= START OF LOAD BALANCING ============== 10101.5 LDB: Largest compute 280 load 0.037395 is 12.4% of average load 0.302147 LDB: Average compute 0.011364 is 3.8% of average load 0.302147 LDB: TIME 10101.5 LOAD: AVG 0.302147 MAX 0.333347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10101.5 LOAD: AVG 0.302147 MAX 0.333347 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10101.5 LOAD: AVG 0.302147 MAX 0.319572 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10101.5 LDB: =============== DONE WITH MIGRATION ================ 10101.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42287000 -170.724 178.164 -187.892 178.164 -202.641 401.708 -187.892 401.708 -326.39 GPRESSURE: 42287000 -252.207 215.176 -132.318 138.429 -26.8476 202.722 -327.784 386.245 -330.449 PRESSAVG: 42287000 -81.1011 32.7601 5.72283 32.7601 50.7959 -12.6108 5.72283 -12.6108 -9.80165 GPRESSAVG: 42287000 -81.6555 34.5541 6.865 32.7192 49.2415 -12.1659 5.34197 -13.0055 -8.67499 TIMING: 42287000 CPU: 10100.1, 0.00901956/step Wall: 10100.1, 0.00901956/step, 19.3244 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42287000 1859.2484 10164.2784 6864.0640 92.9344 -67981.8267 -538.5278 0.0000 0.0000 21720.7211 -27819.1083 306.9465 -49539.8294 -27650.8525 306.6426 -233.2515 -203.1680 311542.0417 -13.3689 -13.6963 PRESSURE: 42287500 171.798 12.943 146.29 12.943 -171.228 -81.2402 146.29 -81.2402 449.334 GPRESSURE: 42287500 216.897 -82.3857 -80.2805 -40.6957 -143.129 -107.041 141.893 -97.2448 388.659 PRESSAVG: 42287500 -59.3027 -21.682 26.0677 -21.682 45.1698 33.5283 26.0677 33.5283 0.309151 GPRESSAVG: 42287500 -58.0599 -19.3012 26.4247 -23.9223 45.228 34.247 25.4816 33.7325 -0.516098 TIMING: 42287500 CPU: 10104.6, 0.0089726/step Wall: 10104.6, 0.0089726/step, 19.2225 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42287500 1898.9602 10341.8848 6798.4681 71.5332 -67459.6094 -562.2238 0.0000 0.0000 21968.1248 -26942.8622 310.4427 -48910.9870 -26774.3380 309.1309 149.9681 154.1424 312559.2317 -4.6079 -4.4493 PRESSURE: 42288000 -24.2398 -341.496 484.949 -341.496 248.152 21.9814 484.949 21.9814 -199.56 GPRESSURE: 42288000 -30.4083 -269.101 393.589 -419.221 320.848 145.19 545.718 31.9725 -205.067 PRESSAVG: 42288000 4.04439 -6.45823 28.3595 -6.45823 -17.5365 -20.2434 28.3595 -20.2434 8.16463 GPRESSAVG: 42288000 6.47518 -8.26653 28.8214 -5.2406 -17.7616 -21.5456 27.2284 -20.5599 10.2049 TIMING: 42288000 CPU: 10109.1, 0.00895173/step Wall: 10109.1, 0.00895173/step, 19.1766 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42288000 1913.2300 10346.7504 6855.9546 85.1079 -67340.0791 -837.7400 0.0000 0.0000 21915.0023 -27061.7739 309.6920 -48976.7762 -26882.7371 310.8606 8.1174 28.4578 311416.9906 -1.7758 -0.3605 PRESSURE: 42288500 380.469 201.635 143.499 201.635 463.445 408.496 143.499 408.496 -304.794 GPRESSURE: 42288500 514.838 208.436 197.179 237.955 531.504 178.983 60.1152 404.857 -449.077 PRESSAVG: 42288500 2.58403 -7.52524 -8.67273 -7.52524 39.4277 -10.0004 -8.67273 -10.0004 24.8074 GPRESSAVG: 42288500 1.24486 -6.85451 -8.64579 -8.61584 40.792 -8.88525 -11.4073 -8.85814 25.0584 TIMING: 42288500 CPU: 10113.6, 0.00899726/step Wall: 10113.6, 0.00899726/step, 19.2729 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42288500 1864.1690 10238.6929 6910.2273 84.4080 -67970.5196 -387.8590 0.0000 0.0000 22139.6506 -27121.2308 312.8666 -49260.8814 -26958.1893 311.0204 179.7066 199.0882 310207.6742 22.2730 22.3651 LDB: ============= START OF LOAD BALANCING ============== 10115.5 LDB: ============== END OF LOAD BALANCING =============== 10115.5 LDB: =============== DONE WITH MIGRATION ================ 10115.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10115.9 LDB: Largest compute 2777 load 0.038557 is 12.8% of average load 0.300964 LDB: Average compute 0.011334 is 3.8% of average load 0.300964 LDB: TIME 10115.9 LOAD: AVG 0.300964 MAX 0.332107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10115.9 LOAD: AVG 0.300964 MAX 0.332107 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10115.9 LOAD: AVG 0.300964 MAX 0.31856 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10115.9 LDB: =============== DONE WITH MIGRATION ================ 10115.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42289000 104.394 -244.723 184.691 -244.723 -45.2103 -69.3618 184.691 -69.3618 -353.896 GPRESSURE: 42289000 15.2017 -92.0682 84.4485 -393.653 104.473 -51.398 70.003 -62.4012 -282.362 PRESSAVG: 42289000 4.11645 20.2339 -47.5222 20.2339 5.47719 -28.5487 -47.5222 -28.5487 -24.0636 GPRESSAVG: 42289000 3.77441 22.1201 -48.1111 19.7628 3.00944 -29.365 -46.0109 -31.0966 -22.7348 TIMING: 42289000 CPU: 10118.1, 0.00905285/step Wall: 10118.1, 0.00905285/step, 19.3907 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42289000 1888.6210 10262.4690 6850.9831 92.7425 -67714.2014 -566.2831 0.0000 0.0000 21988.0187 -27197.6502 310.7238 -49185.6689 -27020.9592 310.5147 -98.2375 -54.2291 311829.7502 -4.8233 -5.3170 PRESSURE: 42289500 -184.773 202.752 163.52 202.752 -128.905 -109.648 163.52 -109.648 -396.463 GPRESSURE: 42289500 -124.41 75.7801 59.2745 -2.5262 -120.097 -58.8654 177.172 -3.12003 -376.081 PRESSAVG: 42289500 1.0927 -58.43 14.6296 -58.43 -3.99665 -29.411 14.6296 -29.411 6.48767 GPRESSAVG: 42289500 0.709215 -61.9309 15.6665 -59.0001 -5.40529 -28.2379 12.9549 -28.0057 5.1837 TIMING: 42289500 CPU: 10122.6, 0.00899103/step Wall: 10122.6, 0.00899103/step, 19.257 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42289500 1903.6747 10417.9712 6909.7287 79.7724 -67607.1033 -667.0655 0.0000 0.0000 21810.9839 -27152.0378 308.2220 -48963.0217 -26973.6263 309.6179 -236.7136 -206.8628 312150.3645 1.1946 0.1625 PRESSURE: 42290000 -206.227 -6.99018 390.666 -6.99018 490.752 207.033 390.666 207.033 312.33 GPRESSURE: 42290000 36.2072 188.43 332.161 -244.137 373.441 353.217 398.356 80.799 179.384 PRESSAVG: 42290000 -21.725 -15.0281 41.3664 -15.0281 16.7031 38.7762 41.3664 38.7762 4.71312 GPRESSAVG: 42290000 -19.9969 -14.302 40.2273 -13.5082 19.8011 40.6095 40.733 38.26 3.41061 TIMING: 42290000 CPU: 10127.1, 0.00903181/step Wall: 10127.1, 0.00903181/step, 19.3431 hours remaining, 3695.937500 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: 42290000 1870.2310 10375.8039 6866.4757 86.6425 -67624.4118 -561.4549 0.0000 0.0000 21934.4040 -27052.3095 309.9661 -48986.7135 -26875.0674 310.5214 198.9519 196.3438 312439.2531 -0.1029 1.0716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42290000 WRITING COORDINATES TO DCD FILE AT STEP 42290000 WRITING COORDINATES TO RESTART FILE AT STEP 42290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42290000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10130 LDB: ============== END OF LOAD BALANCING =============== 10130 LDB: =============== DONE WITH MIGRATION ================ 10130 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10130.3 LDB: Largest compute 2616 load 0.036646 is 12.2% of average load 0.300662 LDB: Average compute 0.011324 is 3.8% of average load 0.300662 LDB: TIME 10130.3 LOAD: AVG 0.300662 MAX 0.324601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10130.3 LOAD: AVG 0.300662 MAX 0.324601 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10130.3 LOAD: AVG 0.300662 MAX 0.318637 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10130.3 LDB: =============== DONE WITH MIGRATION ================ 10130.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42290500 -376.074 61.4328 114.99 61.4328 -37.618 -27.1287 114.99 -27.1287 -69.007 GPRESSURE: 42290500 -356.537 7.06749 -1.82749 18.2079 -26.5066 133.023 278.51 18.2412 -1.84794 PRESSAVG: 42290500 -0.866066 -38.4326 -36.3325 -38.4326 -11.0277 35.2493 -36.3325 35.2493 -20.3979 GPRESSAVG: 42290500 -0.682084 -39.0861 -38.3373 -38.1597 -11.9082 34.8015 -34.8263 37.2004 -19.8422 TIMING: 42290500 CPU: 10131.6, 0.00900027/step Wall: 10131.6, 0.00900027/step, 19.2743 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42290500 1904.4237 10470.9389 6839.6931 77.8480 -67591.6581 -694.8790 0.0000 0.0000 21899.5871 -27094.0464 309.4741 -48993.6335 -26933.6969 311.0323 -160.8997 -128.2971 311069.0532 -10.7639 -10.8108 PRESSURE: 42291000 -95.1329 29.5584 178.19 29.5584 -366.373 -166.271 178.19 -166.271 -346.533 GPRESSURE: 42291000 -55.6902 24.7182 179.941 -15.552 -427.73 -214.802 139.49 -79.0604 -321.749 PRESSAVG: 42291000 8.66556 -74.898 -22.8395 -74.898 -15.6504 15.926 -22.8395 15.926 -2.93794 GPRESSAVG: 42291000 8.8467 -73.0785 -23.808 -74.5532 -16.6872 15.6842 -26.9366 14.0442 -5.10371 TIMING: 42291000 CPU: 10136.1, 0.00899768/step Wall: 10136.1, 0.00899768/step, 19.2675 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42291000 1878.4127 10427.9549 6799.6057 87.1436 -67746.5689 -570.2901 0.0000 0.0000 21984.1982 -27139.5440 310.6698 -49123.7422 -26971.3561 311.6724 -269.3463 -268.3896 311276.0187 -3.3076 -4.3147 PRESSURE: 42291500 421.667 -96.0535 28.5388 -96.0535 988.159 -39.7467 28.5388 -39.7467 993.876 GPRESSURE: 42291500 696.071 -41.105 -32.3807 4.1385 900.994 -48.5957 108.632 -85.9299 833.895 PRESSAVG: 42291500 7.27635 -29.4657 1.99069 -29.4657 17.6551 3.44945 1.99069 3.44945 17.9325 GPRESSAVG: 42291500 5.72565 -31.2695 -0.886728 -28.1279 17.6013 2.63141 3.50072 2.35022 17.2426 TIMING: 42291500 CPU: 10140.6, 0.00899467/step Wall: 10140.6, 0.00899467/step, 19.2598 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42291500 1827.1108 10180.6862 6791.3196 83.3841 -67805.7569 -501.0306 0.0000 0.0000 22017.6179 -27406.6688 311.1421 -49424.2867 -27232.4645 309.9571 801.2339 810.3198 309682.5389 14.2880 13.5232 LDB: ============= START OF LOAD BALANCING ============== 10144.4 LDB: ============== END OF LOAD BALANCING =============== 10144.4 LDB: =============== DONE WITH MIGRATION ================ 10144.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10144.7 LDB: Largest compute 130 load 0.038127 is 12.7% of average load 0.301304 LDB: Average compute 0.011335 is 3.8% of average load 0.301304 LDB: TIME 10144.7 LOAD: AVG 0.301304 MAX 0.323341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10144.7 LOAD: AVG 0.301304 MAX 0.323341 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10144.7 LOAD: AVG 0.301304 MAX 0.319036 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10144.7 LDB: =============== DONE WITH MIGRATION ================ 10144.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42292000 93.8033 136.465 -50.9793 136.465 -273.526 71.9491 -50.9793 71.9491 292.465 GPRESSURE: 42292000 12.7697 105.55 -249.623 -139.609 -325.545 114.792 304.625 171.899 421.566 PRESSAVG: 42292000 -20.1901 0.725194 35.9023 0.725194 99.4397 2.25134 35.9023 2.25134 33.1143 GPRESSAVG: 42292000 -19.0021 3.08591 35.886 -1.8428 97.2699 -0.26907 34.19 2.72499 34.7938 TIMING: 42292000 CPU: 10145.1, 0.00901994/step Wall: 10145.1, 0.00901994/step, 19.3127 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42292000 1866.2766 10234.7211 6833.6040 67.9899 -67761.8991 -581.3199 0.0000 0.0000 21936.6912 -27403.9361 309.9985 -49340.6273 -27225.9684 309.5197 37.5807 36.2637 311370.5058 37.4546 37.6872 PRESSURE: 42292500 112.862 -414.491 -295.267 -414.491 -610.121 -11.6659 -295.267 -11.6659 209.45 GPRESSURE: 42292500 -40.754 -294.653 -201.192 -332.087 -406.047 50.5886 -289.575 78.3662 311.604 PRESSAVG: 42292500 103.128 -35.8688 -0.735084 -35.8688 -13.5006 -19.8944 -0.735084 -19.8944 12.156 GPRESSAVG: 42292500 103.518 -36.6972 -0.130289 -36.513 -13.2356 -21.5238 -2.94817 -20.0466 11.2006 TIMING: 42292500 CPU: 10149.7, 0.00909377/step Wall: 10149.7, 0.00909377/step, 19.4695 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42292500 1849.6200 10502.0493 6820.6228 78.1742 -67529.8659 -734.3157 0.0000 0.0000 21905.8038 -27107.9115 309.5620 -49013.7153 -26936.9947 310.5093 -95.9364 -45.0655 311187.0722 33.9277 33.8276 PRESSURE: 42293000 7.54696 336.199 -326.71 336.199 510.36 34.6307 -326.71 34.6307 -510.947 GPRESSURE: 42293000 137.474 83.9951 -411.976 185.829 439.025 -76.7153 -341.758 130.235 -505.4 PRESSAVG: 42293000 1.85607 -69.9283 -10.0483 -69.9283 38.5373 -20.01 -10.0483 -20.01 -20.5607 GPRESSAVG: 42293000 2.39833 -70.6486 -9.22973 -68.9598 37.6781 -17.0611 -8.20451 -20.2854 -20.6935 TIMING: 42293000 CPU: 10154.2, 0.00906188/step Wall: 10154.2, 0.00906188/step, 19.4 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42293000 1878.0046 10237.0415 6845.4736 86.7744 -67495.7089 -739.6799 0.0000 0.0000 21889.0742 -27299.0205 309.3256 -49188.0947 -27119.6658 310.9592 2.3197 23.6997 311515.4809 6.6109 6.4610 LDB: ============= START OF LOAD BALANCING ============== 10158.9 LDB: ============== END OF LOAD BALANCING =============== 10158.9 LDB: =============== DONE WITH MIGRATION ================ 10158.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10159.2 LDB: Largest compute 2597 load 0.037582 is 12.5% of average load 0.300599 LDB: Average compute 0.011293 is 3.8% of average load 0.300599 LDB: TIME 10159.2 LOAD: AVG 0.300599 MAX 0.327247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10159.2 LOAD: AVG 0.300599 MAX 0.327247 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10159.2 LOAD: AVG 0.300599 MAX 0.317832 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10159.2 LDB: =============== DONE WITH MIGRATION ================ 10159.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42293500 -88.1777 -415.601 472.459 -415.601 -652.633 289.558 472.459 289.558 975.419 GPRESSURE: 42293500 -222.665 -374.3 429.335 -300.191 -476.258 410.735 576.777 67.1688 897.127 PRESSAVG: 42293500 -46.2392 -42.4626 21.2007 -42.4626 -17.9419 18.7097 21.2007 18.7097 -4.79692 GPRESSAVG: 42293500 -47.3883 -39.9006 20.981 -42.0706 -18.2025 14.6673 22.1708 21.1129 -3.99768 TIMING: 42293500 CPU: 10158.7, 0.00903409/step Wall: 10158.7, 0.00903409/step, 19.3392 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42293500 1854.0129 10394.8987 6782.0631 76.5090 -67722.5365 -545.9792 0.0000 0.0000 21904.8453 -27256.1867 309.5484 -49161.0320 -27089.2337 309.2775 78.2027 66.0680 312439.2880 -22.9927 -23.1961 PRESSURE: 42294000 206.495 90.9093 265.579 90.9093 -194.062 107.7 265.579 107.7 -491.214 GPRESSURE: 42294000 95.5227 55.3115 349.136 -53.9222 -144.385 63.3753 223.218 -36.1293 -384.566 PRESSAVG: 42294000 -11.0966 14.6091 58.9759 14.6091 28.5398 67.0603 58.9759 67.0603 -15.0491 GPRESSAVG: 42294000 -10.7322 14.324 57.6594 13.1542 28.63 68.6253 60.2523 65.2314 -16.0803 TIMING: 42294000 CPU: 10163.2, 0.00901201/step Wall: 10163.2, 0.00901201/step, 19.2907 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42294000 1847.1453 10481.0243 6855.4437 75.9618 -67804.6581 -546.1092 0.0000 0.0000 22122.8032 -26968.3891 312.6285 -49091.1923 -26787.9702 311.1997 -159.5938 -144.4762 311035.4964 0.7980 0.6058 PRESSURE: 42294500 119.619 -108.144 -81.9451 -108.144 836.643 -17.5201 -81.9451 -17.5201 140.426 GPRESSURE: 42294500 205.249 -24.2431 -8.20002 -71.8775 664.636 129.551 89.3692 -47.4422 247.36 PRESSAVG: 42294500 -28.1929 13.9432 26.5251 13.9432 44.0091 -2.58523 26.5251 -2.58523 15.4977 GPRESSAVG: 42294500 -27.4796 13.6477 28.1462 14.6139 44.3803 -3.33062 25.2373 -3.12088 15.9214 TIMING: 42294500 CPU: 10167.7, 0.00899949/step Wall: 10167.7, 0.00899949/step, 19.2626 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42294500 1779.7386 10271.2917 6781.7670 76.5325 -67896.8254 -502.0672 0.0000 0.0000 22149.1356 -27340.4272 313.0006 -49489.5628 -27165.8618 310.6738 365.5629 372.4149 310558.4943 10.4379 10.9407 LDB: ============= START OF LOAD BALANCING ============== 10173.3 LDB: ============== END OF LOAD BALANCING =============== 10173.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10173.3 LDB: ============= START OF LOAD BALANCING ============== 10173.6 LDB: Largest compute 107 load 0.036029 is 11.9% of average load 0.301733 LDB: Average compute 0.011333 is 3.8% of average load 0.301733 LDB: TIME 10173.6 LOAD: AVG 0.301733 MAX 0.340293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10173.6 LOAD: AVG 0.301733 MAX 0.340293 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10173.6 LOAD: AVG 0.301733 MAX 0.319727 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10173.6 LDB: =============== DONE WITH MIGRATION ================ 10173.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42295000 WRITING COORDINATES TO RESTART FILE AT STEP 42295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42295000 -90.3698 -31.1755 11.4498 -31.1755 -469.228 248.863 11.4498 248.863 -38.4293 GPRESSURE: 42295000 49.6469 -71.0054 72.1562 -23.6623 -528.393 235.38 115.911 214.958 -94.1445 PRESSAVG: 42295000 -32.9347 1.64925 -33.4606 1.64925 -15.86 -31.2738 -33.4606 -31.2738 -26.6033 GPRESSAVG: 42295000 -32.6764 1.57222 -34.4156 1.02669 -17.4791 -31.0402 -33.7702 -31.1276 -27.1223 TIMING: 42295000 CPU: 10172.3, 0.00903953/step Wall: 10172.3, 0.00903953/step, 19.3471 hours remaining, 3695.937500 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: 42295000 1874.9238 10430.7466 6848.9846 76.4911 -67771.3682 -645.2797 0.0000 0.0000 22014.5900 -27170.9118 311.0993 -49185.5018 -26992.5465 310.2066 -199.3422 -190.9636 312216.7807 -25.1326 -25.7593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42295000 PRESSURE: 42295500 703.383 -0.194108 -199.353 -0.194108 -218.487 -144.621 -199.353 -144.621 127.355 GPRESSURE: 42295500 721.714 -53.1489 -10.8873 -194.65 -124.415 -93.1438 -149.975 -73.7235 9.80871 PRESSAVG: 42295500 -27.2354 -5.58102 13.5726 -5.58102 37.1629 -16.6141 13.5726 -16.6141 11.1406 GPRESSAVG: 42295500 -26.2994 -4.5802 11.69 -6.26238 37.8066 -14.5902 12.8701 -16.3287 10.9632 TIMING: 42295500 CPU: 10176.8, 0.00910936/step Wall: 10176.8, 0.00910936/step, 19.4953 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42295500 1872.1366 10391.2691 6772.6932 81.8244 -67847.4767 -458.4376 0.0000 0.0000 21952.5545 -27235.4365 310.2226 -49187.9910 -27058.6901 311.0673 204.0838 202.3691 311132.8170 7.0227 7.4901 PRESSURE: 42296000 146.418 226.916 265.319 226.916 -34.3832 81.6949 265.319 81.6949 439.405 GPRESSURE: 42296000 221.4 129.212 117.686 111.177 29.5205 216.473 306.273 57.6469 371.091 PRESSAVG: 42296000 60.6618 -11.7958 -8.42265 -11.7958 -25.7409 -40.6465 -8.42265 -40.6465 -14.44 GPRESSAVG: 42296000 58.9497 -10.1358 -8.19126 -11.0189 -26.1598 -41.0756 -8.23637 -41.2444 -15.4158 TIMING: 42296000 CPU: 10181.3, 0.00904334/step Wall: 10181.3, 0.00904334/step, 19.3528 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42296000 1870.6425 10288.0355 6795.8570 80.0724 -67616.5162 -584.3859 0.0000 0.0000 21792.9838 -27373.3109 307.9677 -49166.2947 -27202.6658 309.4022 183.8132 207.3371 310857.7665 6.8270 5.7914 PRESSURE: 42296500 -554.433 448.29 -173.44 448.29 237.22 -275.784 -173.44 -275.784 -165.302 GPRESSURE: 42296500 -498.533 233.603 -130.658 344.022 77.4489 -394.706 -65.7755 -139.825 -64.0937 PRESSAVG: 42296500 17.2592 50.096 -8.02256 50.096 -7.87975 13.5842 -8.02256 13.5842 -10.3798 GPRESSAVG: 42296500 17.2916 47.576 -8.13083 52.3943 -7.8669 12.4441 -10.0299 14.4944 -9.98043 TIMING: 42296500 CPU: 10185.8, 0.00898775/step Wall: 10185.8, 0.00898775/step, 19.2325 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42296500 1837.7252 10255.8509 6811.0485 89.7497 -67493.5442 -701.3332 0.0000 0.0000 21604.7463 -27595.7569 305.3076 -49200.5032 -27420.1360 308.8125 -160.8384 -161.7259 311987.0310 -0.3335 -0.1853 LDB: ============= START OF LOAD BALANCING ============== 10187.8 LDB: ============== END OF LOAD BALANCING =============== 10187.8 LDB: =============== DONE WITH MIGRATION ================ 10187.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10188.1 LDB: Largest compute 2597 load 0.037847 is 12.6% of average load 0.299382 LDB: Average compute 0.011293 is 3.8% of average load 0.299382 LDB: TIME 10188.1 LOAD: AVG 0.299382 MAX 0.322345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10188.1 LOAD: AVG 0.299382 MAX 0.322345 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10188.1 LOAD: AVG 0.299382 MAX 0.317276 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10188.1 LDB: =============== DONE WITH MIGRATION ================ 10188.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42297000 85.1917 -100.56 -115.942 -100.56 172.042 314.273 -115.942 314.273 -495.61 GPRESSURE: 42297000 106.596 4.05022 -203.496 -194.611 197.57 255.954 -80.1202 372.834 -402.371 PRESSAVG: 42297000 -46.234 -77.4736 44.8473 -77.4736 -21.068 22.365 44.8473 22.365 -0.734774 GPRESSAVG: 42297000 -47.0249 -78.0647 45.7797 -75.9371 -21.4437 22.4958 45.1578 23.6135 -1.45344 TIMING: 42297000 CPU: 10190.3, 0.0090179/step Wall: 10190.3, 0.0090179/step, 19.2958 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42297000 1869.5558 10372.6569 6835.7349 84.4954 -67710.4666 -599.8576 0.0000 0.0000 21980.8388 -27167.0424 310.6223 -49147.8812 -27001.3166 308.7573 -79.4588 -32.7351 311814.5971 -22.6789 -23.3073 PRESSURE: 42297500 -230.11 65.4633 -1.80203 65.4633 -540.665 68.0402 -1.80203 68.0402 130.462 GPRESSURE: 42297500 -179.893 34.0093 -175.679 1.50665 -479.63 31.3343 42.5493 201.832 109.477 PRESSAVG: 42297500 17.003 -37.4559 23.7313 -37.4559 -28.1239 17.1097 23.7313 17.1097 16.9289 GPRESSAVG: 42297500 17.1008 -36.8075 22.4338 -36.7542 -28.4904 18.1453 25.4989 17.5607 15.6717 TIMING: 42297500 CPU: 10194.9, 0.0090739/step Wall: 10194.9, 0.0090739/step, 19.4144 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42297500 1839.7562 10377.4718 6741.5373 86.4304 -67242.0138 -791.8633 0.0000 0.0000 21884.8326 -27103.8489 309.2656 -48988.6815 -26935.5257 310.3539 -213.4380 -183.3488 312627.2889 1.9360 1.4274 PRESSURE: 42298000 -93.24 235.549 -71.5397 235.549 -197.863 518.962 -71.5397 518.962 -455.435 GPRESSURE: 42298000 -81.6642 170.372 52.1654 80.2939 -158.785 442.322 68.1829 415.948 -431.156 PRESSAVG: 42298000 -28.302 -9.23201 -13.9929 -9.23201 -37.7604 35.4865 -13.9929 35.4865 9.18043 GPRESSAVG: 42298000 -28.1211 -11.4814 -9.3047 -8.90799 -40.8071 34.9544 -15.8043 34.5428 8.74121 TIMING: 42298000 CPU: 10199.4, 0.00906757/step Wall: 10199.4, 0.00906757/step, 19.3996 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42298000 1902.0210 10333.6108 6792.6786 92.2063 -67653.1669 -670.7626 0.0000 0.0000 21640.8287 -27562.5842 305.8175 -49203.4128 -27398.8917 308.4295 -248.8459 -223.8681 312126.4015 -18.9607 -20.0624 LDB: ============= START OF LOAD BALANCING ============== 10202.2 LDB: ============== END OF LOAD BALANCING =============== 10202.2 LDB: =============== DONE WITH MIGRATION ================ 10202.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10202.6 LDB: Largest compute 96 load 0.037037 is 12.3% of average load 0.301894 LDB: Average compute 0.011322 is 3.8% of average load 0.301894 LDB: TIME 10202.6 LOAD: AVG 0.301894 MAX 0.335604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10202.6 LOAD: AVG 0.301894 MAX 0.335604 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10202.6 LOAD: AVG 0.301894 MAX 0.319895 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10202.6 LDB: =============== DONE WITH MIGRATION ================ 10202.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42298500 176.635 -112.493 216.211 -112.493 264.594 -4.14909 216.211 -4.14909 -124.935 GPRESSURE: 42298500 146.491 -121.354 130.876 -86.7638 380.731 -28.931 -20.3147 -48.2533 -145.577 PRESSAVG: 42298500 29.8828 22.7624 -14.4572 22.7624 -26.6204 5.757 -14.4572 5.757 20.0126 GPRESSAVG: 42298500 28.5043 24.7759 -15.0702 23.9297 -24.6915 5.70687 -13.5706 6.8345 18.9271 TIMING: 42298500 CPU: 10203.9, 0.00898066/step Wall: 10203.9, 0.00898066/step, 19.2124 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42298500 1936.9966 10246.0866 6848.2445 69.4260 -67880.9234 -325.0439 0.0000 0.0000 21906.9972 -27198.2165 309.5788 -49105.2137 -27028.7778 309.8988 105.4314 127.2149 311870.3400 7.7583 7.5800 PRESSURE: 42299000 4.06266 -194.801 143.153 -194.801 233.417 32.4865 143.153 32.4865 450.416 GPRESSURE: 42299000 -93.9681 -200.333 307.665 -226.926 450.251 84.5431 174.964 45.1472 410.462 PRESSAVG: 42299000 -7.86182 55.755 3.22694 55.755 9.50946 -34.0293 3.22694 -34.0293 15.6572 GPRESSAVG: 42299000 -7.42211 57.5636 2.63593 53.2087 9.92576 -34.1769 3.93016 -34.0661 16.5913 TIMING: 42299000 CPU: 10208.4, 0.00903516/step Wall: 10208.4, 0.00903516/step, 19.3277 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42299000 1890.4075 10460.5418 6829.6000 70.5863 -67982.9437 -304.2311 0.0000 0.0000 22018.6573 -27017.3820 311.1568 -49036.0394 -26851.0596 310.7573 229.2985 255.5814 311429.8232 5.7683 6.3650 PRESSURE: 42299500 -664.513 -29.4957 -266.066 -29.4957 -456.673 -114.453 -266.066 -114.453 323.991 GPRESSURE: 42299500 -573.621 -177.571 -188.569 -40.0684 -377.524 -33.3418 -225.142 -41.8651 257.137 PRESSAVG: 42299500 24.1331 39.2778 -31.3384 39.2778 41.6806 -82.5293 -31.3384 -82.5293 16.9482 GPRESSAVG: 42299500 24.0272 40.687 -30.5024 40.4339 42.192 -83.9769 -31.6417 -80.0573 18.5698 TIMING: 42299500 CPU: 10212.9, 0.00900761/step Wall: 10212.9, 0.00900761/step, 19.2675 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42299500 1900.9110 10314.6980 6821.8348 93.0537 -67636.4650 -698.1600 0.0000 0.0000 22159.2270 -27044.9005 313.1432 -49204.1275 -26870.8356 311.7020 -265.7319 -231.3360 311422.7738 27.5873 28.2630 LDB: ============= START OF LOAD BALANCING ============== 10216.7 LDB: ============== END OF LOAD BALANCING =============== 10216.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10216.7 LDB: ============= START OF LOAD BALANCING ============== 10217 LDB: Largest compute 130 load 0.036807 is 12.2% of average load 0.301110 LDB: Average compute 0.011303 is 3.8% of average load 0.301110 LDB: TIME 10217 LOAD: AVG 0.30111 MAX 0.329199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10217.1 LOAD: AVG 0.30111 MAX 0.329199 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10217.1 LOAD: AVG 0.30111 MAX 0.318899 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10217.1 LDB: =============== DONE WITH MIGRATION ================ 10217.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42300000 WRITING COORDINATES TO RESTART FILE AT STEP 42300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42300000 40.2426 346.081 29.847 346.081 -84.2183 -5.30212 29.847 -5.30212 385.576 GPRESSURE: 42300000 175.294 373.411 131.905 170.625 -21.6131 -60.4271 -143.417 -37.5605 167.913 PRESSAVG: 42300000 12.9503 14.7755 -44.2892 14.7755 39.9024 -7.92494 -44.2892 -7.92494 -2.20747 GPRESSAVG: 42300000 13.5264 13.7265 -44.7027 16.8172 37.9253 -6.52128 -44.7904 -8.17527 -3.74012 TIMING: 42300000 CPU: 10217.5, 0.0090912/step Wall: 10217.5, 0.0090912/step, 19.4451 hours remaining, 3695.937500 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: 42300000 1782.4482 10291.7861 6798.6372 85.7904 -67919.4816 -403.3595 0.0000 0.0000 21994.5983 -27369.5809 310.8168 -49364.1792 -27195.1726 310.3272 113.8667 107.1980 311074.4580 16.8817 15.9038 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42300000 PRESSURE: 42300500 -359.232 -150.289 198.21 -150.289 672.331 82.5756 198.21 82.5756 92.2318 GPRESSURE: 42300500 -156.851 -44.6732 73.6326 -239.218 609.792 75.1333 109.402 -87.2371 -40.1837 PRESSAVG: 42300500 70.774 -16.2447 19.0937 -16.2447 -16.6248 -46.2891 19.0937 -46.2891 -19.1097 GPRESSAVG: 42300500 69.6565 -17.0961 18.5576 -17.155 -16.76 -44.4966 20.361 -47.214 -17.6859 TIMING: 42300500 CPU: 10221.9, 0.00897631/step Wall: 10221.9, 0.00897631/step, 19.1981 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42300500 1893.7905 10277.3371 6794.9729 89.0366 -67686.6124 -624.1167 0.0000 0.0000 22012.0258 -27243.5663 311.0631 -49255.5921 -27072.3617 310.2426 135.1102 137.5858 310604.5384 11.6798 11.7369 PRESSURE: 42301000 154.187 -411.549 153.071 -411.549 -439.504 -360.994 153.071 -360.994 -339.101 GPRESSURE: 42301000 110.14 -262.615 182.937 -291.581 -324.919 -280.839 19.2258 -166.085 -380.801 PRESSAVG: 42301000 11.2039 -1.49387 -17.328 -1.49387 56.7348 23.6667 -17.328 23.6667 3.92836 GPRESSAVG: 42301000 10.0522 -0.277718 -14.485 -2.21522 56.4692 23.6303 -17.8666 22.9481 2.33377 TIMING: 42301000 CPU: 10226.4, 0.00896942/step Wall: 10226.4, 0.00896942/step, 19.1821 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42301000 1868.1883 10324.2692 6809.3621 85.2075 -67816.8519 -545.8442 0.0000 0.0000 21950.6638 -27325.0052 310.1959 -49275.6691 -27155.0911 310.4173 -208.1393 -198.5264 310379.1292 23.9557 22.9517 LDB: ============= START OF LOAD BALANCING ============== 10231.1 LDB: ============== END OF LOAD BALANCING =============== 10231.1 LDB: =============== DONE WITH MIGRATION ================ 10231.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10231.4 LDB: Largest compute 2505 load 0.038220 is 12.7% of average load 0.301512 LDB: Average compute 0.011364 is 3.8% of average load 0.301512 LDB: TIME 10231.4 LOAD: AVG 0.301512 MAX 0.335145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10231.4 LOAD: AVG 0.301512 MAX 0.335145 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10231.4 LOAD: AVG 0.301512 MAX 0.319386 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10231.4 LDB: =============== DONE WITH MIGRATION ================ 10231.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42301500 -660.383 -139.852 -58.1315 -139.852 -432.172 -23.5894 -58.1315 -23.5894 -616.864 GPRESSURE: 42301500 -663.96 -264.057 -149.228 -54.8866 -389.865 3.58267 53.5073 157.479 -597.56 PRESSAVG: 42301500 -104.607 -17.2398 -35.5955 -17.2398 94.3507 17.2867 -35.5955 17.2867 1.78109 GPRESSAVG: 42301500 -105.194 -18.4825 -35.9284 -18.0936 94.3658 17.638 -37.0039 15.7436 1.92547 TIMING: 42301500 CPU: 10230.9, 0.00901021/step Wall: 10230.9, 0.00901021/step, 19.2681 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42301500 1928.9219 10412.2730 6789.1177 104.7464 -67535.0488 -738.2649 0.0000 0.0000 22149.4428 -26888.8118 313.0050 -49038.2546 -26716.1033 311.3501 -569.8064 -550.4615 310993.6658 -2.8251 -2.9677 PRESSURE: 42302000 -203.698 -399.857 -14.0896 -399.857 -170.784 69.0221 -14.0896 69.0221 -343.227 GPRESSURE: 42302000 -289.119 -301.192 7.56314 -187.136 -82.6815 -131.155 231.425 177.387 -240.233 PRESSAVG: 42302000 29.7091 -25.8124 -87.7574 -25.8124 103.605 -38.567 -87.7574 -38.567 17.8486 GPRESSAVG: 42302000 31.4015 -24.4184 -87.8266 -29.6769 97.791 -39.7777 -85.4162 -37.8995 18.9721 TIMING: 42302000 CPU: 10235.5, 0.00903906/step Wall: 10235.5, 0.00903906/step, 19.3285 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42302000 1846.0058 10299.9029 6854.6137 96.6592 -67799.3805 -511.8121 0.0000 0.0000 21941.9731 -27272.0380 310.0731 -49214.0111 -27097.4433 311.5538 -239.2365 -204.0113 309778.2836 50.3876 49.3882 PRESSURE: 42302500 236.156 205.926 40.9035 205.926 -537.105 66.563 40.9035 66.563 -497.997 GPRESSURE: 42302500 324.179 168.037 22.7409 205.597 -461.901 36.9426 62.7674 5.81829 -590.231 PRESSAVG: 42302500 -52.4145 -36.9692 -24.2874 -36.9692 -5.30788 -32.855 -24.2874 -32.855 -3.08167 GPRESSAVG: 42302500 -52.5622 -37.8123 -25.1287 -37.4155 -4.29647 -31.3067 -24.213 -33.6716 -1.45588 TIMING: 42302500 CPU: 10240, 0.00902192/step Wall: 10240, 0.00902193/step, 19.2906 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42302500 1870.3835 10257.4565 6809.2729 83.9085 -67778.1436 -846.4727 0.0000 0.0000 22126.7794 -27476.8155 312.6847 -49603.5949 -27299.5702 309.9376 -266.3151 -242.6510 310889.6637 -20.2680 -19.4382 LDB: ============= START OF LOAD BALANCING ============== 10245.5 LDB: ============== END OF LOAD BALANCING =============== 10245.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10245.5 LDB: ============= START OF LOAD BALANCING ============== 10245.9 LDB: Largest compute 116 load 0.038275 is 12.7% of average load 0.302375 LDB: Average compute 0.011355 is 3.8% of average load 0.302375 LDB: TIME 10245.9 LOAD: AVG 0.302375 MAX 0.333718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10245.9 LOAD: AVG 0.302375 MAX 0.333718 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10245.9 LOAD: AVG 0.302375 MAX 0.320384 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10245.9 LDB: =============== DONE WITH MIGRATION ================ 10245.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42303000 34.337 -106.544 390.594 -106.544 -453.105 -50.1396 390.594 -50.1396 -608.942 GPRESSURE: 42303000 -0.433318 -414.537 361.27 -170.076 -250.261 -191.134 318.949 -362.618 -733.911 PRESSAVG: 42303000 -54.5451 -44.5463 -59.4699 -44.5463 112.547 -66.9913 -59.4699 -66.9913 -5.09773 GPRESSAVG: 42303000 -55.4259 -45.7442 -60.7498 -44.3337 114.363 -67.3906 -61.0112 -69.3228 -5.65813 TIMING: 42303000 CPU: 10244.5, 0.00901422/step Wall: 10244.5, 0.00901422/step, 19.2729 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42303000 1883.7048 10324.5023 6786.0921 92.1872 -67741.9233 -706.2348 0.0000 0.0000 22020.6550 -27341.0167 311.1850 -49361.6717 -27170.0721 309.6861 -342.5700 -328.2016 310966.7901 17.6347 17.7597 PRESSURE: 42303500 2.51782 91.1731 -128.989 91.173 -332.707 -91.3341 -128.989 -91.3341 575.877 GPRESSURE: 42303500 -47.9551 56.5723 -128.143 68.1168 -111.427 -17.9488 40.8848 -100.099 489.551 PRESSAVG: 42303500 -5.18631 -40.3551 -54.5299 -40.3551 55.5816 -3.78733 -54.5299 -3.78733 -3.18196 GPRESSAVG: 42303500 -4.51341 -40.454 -53.7514 -39.5129 55.5309 -3.10951 -53.1384 -3.04407 -1.57885 TIMING: 42303500 CPU: 10249, 0.00900224/step Wall: 10249, 0.00900224/step, 19.246 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42303500 1907.0093 10361.2328 6828.1496 73.9506 -67783.2896 -548.6367 0.0000 0.0000 22035.8527 -27125.7314 311.3998 -49161.5841 -26941.1770 311.1480 81.8959 110.0563 311141.9858 15.7378 16.4796 PRESSURE: 42304000 -256.732 -33.964 -88.3209 -33.964 33.9967 39.7504 -88.3209 39.7504 -671.296 GPRESSURE: 42304000 -322.569 59.1083 -128.495 244.505 39.0923 101.015 -274.996 -131.495 -510.596 PRESSAVG: 42304000 -13.4956 -58.0969 27.534 -58.0969 9.37636 -27.4205 27.534 -27.4205 8.78576 GPRESSAVG: 42304000 -13.6238 -58.0414 25.8703 -56.3759 8.68807 -27.8475 28.2361 -27.2812 7.37215 TIMING: 42304000 CPU: 10253.5, 0.00895883/step Wall: 10253.5, 0.00895883/step, 19.152 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42304000 1866.6725 10429.7410 6837.6664 78.3853 -67658.4917 -722.2807 0.0000 0.0000 22039.6033 -27128.7038 311.4528 -49168.3071 -26964.3713 310.3383 -298.0105 -264.6911 310948.8759 1.5555 0.8122 PRESSURE: 42304500 272.674 -19.2336 36.9555 -19.2336 -488.287 -49.9798 36.9555 -49.9798 -52.1123 GPRESSURE: 42304500 296.919 -195.473 35.552 -106.837 -475.983 12.653 35.3289 31.3055 -78.8733 PRESSAVG: 42304500 -29.2711 28.1371 10.8019 28.1371 19.7437 17.397 10.8019 17.397 -5.54607 GPRESSAVG: 42304500 -29.1643 26.289 8.97894 27.492 20.1044 17.419 11.706 15.6544 -5.00013 TIMING: 42304500 CPU: 10257.9, 0.00895458/step Wall: 10257.9, 0.00895458/step, 19.1417 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42304500 1861.9163 10451.4476 6810.4691 84.4171 -67677.9409 -679.0978 0.0000 0.0000 22128.8001 -27019.9885 312.7132 -49148.7886 -26849.6550 312.2337 -89.2417 -85.9794 310635.8843 -5.0245 -4.6867 LDB: ============= START OF LOAD BALANCING ============== 10259.9 LDB: ============== END OF LOAD BALANCING =============== 10259.9 LDB: =============== DONE WITH MIGRATION ================ 10259.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10260.2 LDB: Largest compute 107 load 0.037632 is 12.4% of average load 0.302859 LDB: Average compute 0.011391 is 3.8% of average load 0.302859 LDB: TIME 10260.2 LOAD: AVG 0.302859 MAX 0.331655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10260.2 LOAD: AVG 0.302859 MAX 0.331655 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10260.2 LOAD: AVG 0.302859 MAX 0.319266 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10260.2 LDB: =============== DONE WITH MIGRATION ================ 10260.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42305000 WRITING COORDINATES TO RESTART FILE AT STEP 42305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42305000 -166.016 171.7 -155.538 171.7 -567.18 -16.0071 -155.538 -16.0071 14.333 GPRESSURE: 42305000 -37.0037 40.1012 -154.978 103.876 -643.333 105.581 -222.808 -4.51399 2.4721 PRESSAVG: 42305000 -51.97 7.33147 -16.5946 7.33147 81.2189 13.0846 -16.5946 13.0846 -10.4059 GPRESSAVG: 42305000 -53.3837 6.62408 -15.0231 6.77957 82.7301 12.8104 -16.5516 13.462 -10.5468 TIMING: 42305000 CPU: 10262.4, 0.00901637/step Wall: 10262.4, 0.00901637/step, 19.2725 hours remaining, 3695.937500 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: 42305000 1834.8043 10387.4807 6816.0956 86.8632 -67612.7515 -712.6376 0.0000 0.0000 21978.6173 -27221.5279 310.5909 -49200.1452 -27047.1203 311.4068 -239.6207 -225.9549 311281.5571 6.2810 6.2665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42305000 WRITING VELOCITIES TO RESTART FILE AT STEP 42305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42305500 278.601 290.557 51.1189 290.557 22.5824 -28.5447 51.1189 -28.5447 -443.185 GPRESSURE: 42305500 387.617 345.81 -249.835 70.3013 64.1066 -121.312 -101.526 265.488 -395.339 PRESSAVG: 42305500 10.3178 9.55459 -55.6945 9.55459 -6.06025 75.0637 -55.6945 75.0637 35.4068 GPRESSAVG: 42305500 9.53604 9.77046 -56.9175 12.4937 -6.95339 75.6182 -56.355 76.4189 36.5617 TIMING: 42305500 CPU: 10267, 0.0090674/step Wall: 10267, 0.0090674/step, 19.3803 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42305500 1898.1024 10310.2662 6850.5535 87.3902 -67806.7286 -604.1592 0.0000 0.0000 22096.7222 -27167.8534 312.2599 -49264.5756 -26982.0597 311.8085 -47.3341 18.7950 309747.3046 13.2214 13.0481 PRESSURE: 42306000 546.691 -207.103 -0.268729 -207.103 13.5406 109.804 -0.268729 109.804 529.451 GPRESSURE: 42306000 465.802 -45.1623 -135.624 -64.6518 161.838 161.316 116.595 -14.9197 469.115 PRESSAVG: 42306000 42.2211 -31.9062 -20.119 -31.9062 24.8291 15.0313 -20.119 15.0313 4.44296 GPRESSAVG: 42306000 42.8413 -31.4164 -19.3732 -33.271 23.8363 15.4068 -19.9908 11.6113 4.46057 TIMING: 42306000 CPU: 10271.5, 0.00910325/step Wall: 10271.5, 0.00910325/step, 19.4557 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42306000 1859.9420 10411.2163 6809.7242 93.9847 -67842.2832 -694.6657 0.0000 0.0000 22092.9514 -27269.1303 312.2067 -49362.0817 -27097.9783 312.3099 363.2275 365.5850 309210.3436 23.8311 23.7127 LDB: ============= START OF LOAD BALANCING ============== 10274.4 LDB: ============== END OF LOAD BALANCING =============== 10274.4 LDB: =============== DONE WITH MIGRATION ================ 10274.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10274.7 LDB: Largest compute 96 load 0.037236 is 12.4% of average load 0.301183 LDB: Average compute 0.011343 is 3.8% of average load 0.301183 LDB: TIME 10274.7 LOAD: AVG 0.301183 MAX 0.32003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10274.7 LOAD: AVG 0.301183 MAX 0.32003 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10274.7 LOAD: AVG 0.301183 MAX 0.318839 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10274.8 LDB: =============== DONE WITH MIGRATION ================ 10274.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42306500 184.106 -178.386 171.117 -178.386 181.626 277.57 171.117 277.57 92.8666 GPRESSURE: 42306500 347.608 -296.325 12.2101 -71.4363 135.687 10.504 -110.963 475.942 87.5426 PRESSAVG: 42306500 -22.1275 31.1262 11.2025 31.1262 5.45159 12.1877 11.2025 12.1877 -19.3843 GPRESSAVG: 42306500 -23.9815 32.8094 14.1568 29.9227 6.2583 11.16 10.9867 13.6571 -19.6711 TIMING: 42306500 CPU: 10276.1, 0.00909338/step Wall: 10276.1, 0.00909338/step, 19.4333 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42306500 1883.5427 10334.9771 6860.7407 79.1976 -67877.9349 -723.2573 0.0000 0.0000 21924.7411 -27517.9929 309.8296 -49442.7340 -27351.0770 309.1422 152.8664 190.2791 309198.8432 -12.0201 -12.4648 PRESSURE: 42307000 -61.5348 349.017 261.482 349.017 -114.908 -230.431 261.482 -230.431 -236.437 GPRESSURE: 42307000 -40.3319 219.246 112.825 208.682 -53.9237 -238.508 207.282 -222.495 -254.16 PRESSAVG: 42307000 -76.878 25.0133 -24.6015 25.0133 41.1281 -41.0917 -24.6015 -41.0917 14.4198 GPRESSAVG: 42307000 -76.9292 23.2083 -24.3642 27.1286 41.7371 -40.5937 -23.0379 -40.2342 15.7746 TIMING: 42307000 CPU: 10280.6, 0.0090771/step Wall: 10280.6, 0.0090771/step, 19.3973 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42307000 1917.4294 10344.4506 6854.2753 84.8929 -67591.9230 -884.5695 0.0000 0.0000 22007.3976 -27268.0468 310.9976 -49275.4444 -27092.9840 309.4067 -137.6266 -116.1386 310426.7026 -7.1100 -6.4725 PRESSURE: 42307500 -180.765 -144.471 32.9179 -144.471 -565.362 135.056 32.9179 135.056 -712.111 GPRESSURE: 42307500 -144.614 -350.787 174.425 -48.0958 -564.596 -23.3158 56.2973 -46.8764 -654.319 PRESSAVG: 42307500 4.76754 1.48437 -33.9442 1.48437 6.95789 -42.666 -33.9442 -42.666 43.1715 GPRESSAVG: 42307500 2.57218 1.49768 -35.1014 1.64054 7.03209 -42.4327 -32.924 -43.5515 44.6051 TIMING: 42307500 CPU: 10285.1, 0.00902243/step Wall: 10285.1, 0.00902243/step, 19.2792 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42307500 1854.8762 10320.3810 6870.8469 82.0280 -67831.1829 -635.1334 0.0000 0.0000 21848.8903 -27489.2938 308.7577 -49338.1841 -27327.5778 310.2646 -486.0793 -454.5099 309761.5892 18.2990 18.0698 LDB: ============= START OF LOAD BALANCING ============== 10288.9 LDB: ============== END OF LOAD BALANCING =============== 10288.9 LDB: =============== DONE WITH MIGRATION ================ 10288.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10289.2 LDB: Largest compute 107 load 0.039152 is 13.0% of average load 0.301606 LDB: Average compute 0.011399 is 3.8% of average load 0.301606 LDB: TIME 10289.2 LOAD: AVG 0.301606 MAX 0.331102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10289.2 LOAD: AVG 0.301606 MAX 0.331102 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10289.2 LOAD: AVG 0.301606 MAX 0.319481 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10289.2 LDB: =============== DONE WITH MIGRATION ================ 10289.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42308000 -183.38 -376.814 -53.5428 -376.814 113.038 302.094 -53.5428 302.094 -100.425 GPRESSURE: 42308000 -123.015 -307.223 33.9471 -379.365 93.0808 118.285 -206.57 1.8623 -11.4098 PRESSAVG: 42308000 57.1125 5.27742 -70.959 5.27742 -58.8475 31.6294 -70.959 31.6294 -0.92018 GPRESSAVG: 42308000 55.9288 6.87905 -70.085 1.76377 -59.5771 29.6105 -69.1712 29.8229 0.379599 TIMING: 42308000 CPU: 10289.6, 0.00902023/step Wall: 10289.6, 0.00902023/step, 19.2732 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42308000 1897.4588 10375.3792 6856.0754 79.8331 -67880.6319 -458.2610 0.0000 0.0000 21983.7383 -27146.4080 310.6633 -49130.1463 -26977.2914 311.2201 -56.9224 -13.7812 310860.3927 -0.8851 -1.0896 PRESSURE: 42308500 274.96 -234.138 -457.55 -234.138 382.522 -508.44 -457.55 -508.44 194.337 GPRESSURE: 42308500 391.704 -333.401 -296.651 -0.0942348 335.281 -348.628 -324.127 -241.699 78.6957 PRESSAVG: 42308500 -22.2729 -4.70037 12.3909 -4.70037 47.1926 29.383 12.3909 29.383 4.83834 GPRESSAVG: 42308500 -19.3666 -4.39598 13.3444 -5.95158 46.3269 29.0453 14.1337 29.6149 3.2661 TIMING: 42308500 CPU: 10294.1, 0.00900537/step Wall: 10294.1, 0.00900537/step, 19.2402 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42308500 1896.7078 10437.4254 6860.7912 77.7345 -67602.9228 -709.9978 0.0000 0.0000 21866.5898 -27173.6719 309.0078 -49040.2617 -27010.6471 310.2322 283.9397 268.5605 310373.4173 9.9193 10.0755 PRESSURE: 42309000 101.323 138.662 295.761 138.662 -44.3103 297.141 295.761 297.141 -194.89 GPRESSURE: 42309000 -3.7032 112.893 383.353 131.149 34.7174 292.517 136.483 341.742 -128.53 PRESSAVG: 42309000 -10.4082 -39.8527 -26.6525 -39.8527 15.9107 -79.3859 -26.6525 -79.3859 -6.53159 GPRESSAVG: 42309000 -13.3411 -40.2643 -26.324 -39.0028 15.7745 -81.2402 -25.5408 -79.302 -6.19857 TIMING: 42309000 CPU: 10298.7, 0.00913867/step Wall: 10298.7, 0.00913867/step, 19.5237 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42309000 1840.4303 10255.1685 6822.3506 99.1971 -67803.4365 -530.2007 0.0000 0.0000 22001.2457 -27315.2450 310.9107 -49316.4908 -27141.5883 310.7365 -45.9591 -32.5052 310332.9963 -0.3430 -1.2550 LDB: ============= START OF LOAD BALANCING ============== 10303.4 LDB: ============== END OF LOAD BALANCING =============== 10303.4 LDB: =============== DONE WITH MIGRATION ================ 10303.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10303.7 LDB: Largest compute 104 load 0.038821 is 12.9% of average load 0.300342 LDB: Average compute 0.011340 is 3.8% of average load 0.300342 LDB: TIME 10303.7 LOAD: AVG 0.300342 MAX 0.327407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10303.7 LOAD: AVG 0.300342 MAX 0.327407 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10303.7 LOAD: AVG 0.300342 MAX 0.318321 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10303.7 LDB: =============== DONE WITH MIGRATION ================ 10303.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42309500 657.266 -77.4194 -32.5118 -77.4194 -514.059 373.402 -32.5118 373.402 -101.207 GPRESSURE: 42309500 557.206 -252.129 -146.591 -40.6471 -407.991 299.861 21.2647 290.153 -118.523 PRESSAVG: 42309500 16.783 34.9344 -16.7576 34.9344 -55.1458 -61.1721 -16.7576 -61.1721 -3.21415 GPRESSAVG: 42309500 16.0471 34.6476 -16.3126 34.2042 -55.2752 -63.3208 -14.4004 -61.3022 -2.88136 TIMING: 42309500 CPU: 10303.2, 0.0090691/step Wall: 10303.2, 0.00906909/step, 19.3739 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42309500 1848.6923 10319.1446 6820.2878 84.3597 -67582.1724 -772.8924 0.0000 0.0000 21873.0052 -27409.5752 309.0985 -49282.5804 -27233.6312 309.4249 13.9999 10.2305 312004.5701 -13.8590 -14.0365 WRITING COORDINATES TO DCD FILE AT STEP 42310000 WRITING COORDINATES TO RESTART FILE AT STEP 42310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42310000 -110.473 86.0506 40.131 86.0506 727.384 -339.06 40.131 -339.06 238.309 GPRESSURE: 42310000 11.0025 160.61 -251.471 -16.8563 490.147 -350.573 -200.564 -259.152 289.757 PRESSAVG: 42310000 -56.4501 67.5927 -2.17066 67.5927 -25.1697 -24.2165 -2.17066 -24.2165 20.1684 GPRESSAVG: 42310000 -56.3922 66.2596 -2.46841 67.8263 -26.2568 -23.9975 -3.45139 -22.3094 21.322 TIMING: 42310000 CPU: 10307.7, 0.00901616/step Wall: 10307.7, 0.00901616/step, 19.2595 hours remaining, 3695.937500 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: 42310000 1878.0751 10242.3053 6871.2402 92.4224 -67785.1821 -585.9774 0.0000 0.0000 21877.0794 -27410.0371 309.1561 -49287.1166 -27241.6211 309.0229 285.0733 263.6353 311571.4618 -20.4838 -20.4423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42310000 PRESSURE: 42310500 367.716 -29.1957 -97.5612 -29.1957 558.018 -196.875 -97.5612 -196.875 293.799 GPRESSURE: 42310500 298.898 -177.154 -122.383 -110.883 559.845 -278.87 -69.6556 -212.696 390.808 PRESSAVG: 42310500 -24.4053 34.6047 -30.9887 34.6047 7.06196 -4.20889 -30.9887 -4.20889 10.0857 GPRESSAVG: 42310500 -24.0828 34.1468 -31.557 33.0433 9.1494 -4.36889 -30.8746 -3.70545 11.162 TIMING: 42310500 CPU: 10312.2, 0.00898619/step Wall: 10312.2, 0.00898619/step, 19.1943 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42310500 1867.5008 10250.3554 6799.0658 83.5080 -67876.4038 -619.6940 0.0000 0.0000 21811.7801 -27683.8877 308.2333 -49495.6677 -27504.8170 309.1776 406.5110 416.5172 310400.5798 -2.4192 -1.2571 LDB: ============= START OF LOAD BALANCING ============== 10317.8 LDB: ============== END OF LOAD BALANCING =============== 10317.8 LDB: =============== DONE WITH MIGRATION ================ 10317.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10318.1 LDB: Largest compute 137 load 0.039245 is 13.0% of average load 0.300932 LDB: Average compute 0.011341 is 3.8% of average load 0.300932 LDB: TIME 10318.1 LOAD: AVG 0.300932 MAX 0.323629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10318.1 LOAD: AVG 0.300932 MAX 0.323629 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10318.1 LOAD: AVG 0.300932 MAX 0.318779 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10318.1 LDB: =============== DONE WITH MIGRATION ================ 10318.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42311000 131.788 -220.716 211.395 -220.716 -309.589 -118.572 211.395 -118.572 -746.992 GPRESSURE: 42311000 149.138 -265.496 210.724 -29.2269 -295.315 -215.055 358.896 -94.6777 -712.038 PRESSAVG: 42311000 -20.2421 14.8456 -71.1016 14.8456 -18.1223 -97.204 -71.1016 -97.204 -11.3586 GPRESSAVG: 42311000 -21.0448 18.5198 -71.4187 15.0968 -17.0376 -95.9088 -71.6757 -97.6762 -11.2545 TIMING: 42311000 CPU: 10316.7, 0.00900068/step Wall: 10316.7, 0.00900068/step, 19.224 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42311000 1859.1642 10227.8285 6832.9473 82.8459 -67654.4870 -770.0639 0.0000 0.0000 21814.3419 -27607.4232 308.2695 -49421.7651 -27437.0394 307.6961 -308.2643 -286.0714 311269.8229 -16.5743 -16.4456 PRESSURE: 42311500 178.834 109.294 15.5912 109.294 -408.745 11.1009 15.5912 11.1009 -223.217 GPRESSURE: 42311500 122.997 -20.0102 56.7033 32.3629 -311.316 0.656489 78.477 66.7147 -179.807 PRESSAVG: 42311500 -101.036 6.40492 38.7793 6.40492 41.3269 -108.879 38.7793 -108.879 -20.1232 GPRESSAVG: 42311500 -100.853 3.33333 37.7977 6.34715 41.6303 -108.329 40.1876 -109.311 -21.8376 TIMING: 42311500 CPU: 10321.2, 0.00898772/step Wall: 10321.2, 0.00898772/step, 19.195 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42311500 1837.4211 10313.0530 6830.1562 82.8532 -67542.1504 -635.7966 0.0000 0.0000 21893.1867 -27221.2767 309.3837 -49114.4634 -27052.5138 308.5019 -151.0429 -122.7086 312348.0188 -26.6108 -27.0202 PRESSURE: 42312000 -5.35049 135.516 219.213 135.516 483.587 -17.7872 219.213 -17.7872 164.92 GPRESSURE: 42312000 48.6058 220.632 186.006 132.16 422.431 -56.2302 285.202 42.7924 308.136 PRESSAVG: 42312000 -98.1022 55.6173 63.4807 55.6173 29.4597 -31.845 63.4807 -31.845 25.5927 GPRESSAVG: 42312000 -94.763 56.3837 65.9681 54.9968 27.2403 -29.5945 60.4699 -30.7712 27.2564 TIMING: 42312000 CPU: 10325.7, 0.00902702/step Wall: 10325.7, 0.00902702/step, 19.2777 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42312000 1870.4381 10307.0255 6837.8512 72.1883 -68040.1798 -420.2754 0.0000 0.0000 21969.0507 -27403.9016 310.4557 -49372.9522 -27227.0189 309.9361 214.3855 259.7241 310443.8523 -14.3499 -13.4221 PRESSURE: 42312500 -251.87 -281.191 102.252 -281.191 13.4849 -289.25 102.252 -289.25 -474.984 GPRESSURE: 42312500 -284.619 -283.236 209.35 -160.518 29.5288 -240.871 -1.42574 -274.579 -317.452 PRESSAVG: 42312500 6.59034 -29.0705 -31.7975 -29.0705 18.9088 -4.33755 -31.7975 -4.33755 4.41709 GPRESSAVG: 42312500 4.41812 -27.4402 -33.1251 -29.093 20.3127 -4.70619 -33.2038 -4.12465 5.39376 TIMING: 42312500 CPU: 10330.3, 0.0090687/step Wall: 10330.3, 0.0090687/step, 19.3654 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42312500 1938.0955 10373.7292 6849.2834 91.7332 -67552.2291 -821.4122 0.0000 0.0000 21849.7610 -27271.0389 308.7700 -49120.8000 -27102.3888 311.5672 -237.7898 -190.8473 310513.3908 9.9721 10.0415 LDB: ============= START OF LOAD BALANCING ============== 10332.2 LDB: ============== END OF LOAD BALANCING =============== 10332.2 LDB: =============== DONE WITH MIGRATION ================ 10332.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10332.6 LDB: Largest compute 2529 load 0.039824 is 13.2% of average load 0.302781 LDB: Average compute 0.011354 is 3.7% of average load 0.302781 LDB: TIME 10332.6 LOAD: AVG 0.302781 MAX 0.329605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10332.6 LOAD: AVG 0.302781 MAX 0.329605 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10332.6 LOAD: AVG 0.302781 MAX 0.320781 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10332.6 LDB: =============== DONE WITH MIGRATION ================ 10332.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42313000 123.033 377.366 362.134 377.366 -108.617 -171.644 362.134 -171.644 628.505 GPRESSURE: 42313000 289.238 345.911 242.431 192.152 -165.583 -321.255 191.732 -215.381 543.394 PRESSAVG: 42313000 -81.9789 9.50474 44.908 9.50474 36.6885 21.0964 44.908 21.0964 22.7599 GPRESSAVG: 42313000 -83.1746 9.34801 45.1433 8.44484 35.6563 20.3246 44.6597 20.6756 22.2354 TIMING: 42313000 CPU: 10334.8, 0.00905599/step Wall: 10334.8, 0.00905599/step, 19.3371 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42313000 1879.3181 10306.4589 6791.6944 82.3283 -67976.9815 -592.1146 0.0000 0.0000 22080.7209 -27428.5755 312.0338 -49509.2964 -27250.2163 310.2587 214.3075 222.3496 309940.1506 -7.5102 -8.4276 PRESSURE: 42313500 -40.7918 -157.931 -212.347 -157.931 -86.6958 -136.501 -212.347 -136.501 -54.0519 GPRESSURE: 42313500 -2.85492 130.06 -168.365 -83.553 -139.066 -30.4607 -188.426 -169.232 25.1166 PRESSAVG: 42313500 -41.5398 11.0824 3.09813 11.0824 45.5913 4.58183 3.09813 4.58183 -7.50111 GPRESSAVG: 42313500 -40.8327 7.1898 3.31943 11.2044 46.3489 3.46787 4.10349 5.24251 -8.15485 TIMING: 42313500 CPU: 10339.4, 0.0090858/step Wall: 10339.4, 0.00908579/step, 19.3994 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42313500 1863.6508 10367.6987 6835.9260 81.7319 -67604.6426 -687.5063 0.0000 0.0000 21948.8665 -27194.2750 310.1705 -49143.1415 -27021.8264 310.4274 -60.5132 -38.9349 310955.0970 -1.1499 -0.8795 PRESSURE: 42314000 -145.941 1.17235 -320.314 1.17235 -266.58 -293.838 -320.314 -293.838 -460.944 GPRESSURE: 42314000 -50.8558 110.557 -294.092 -114.422 -194.81 -317.898 -266.977 -391.282 -497.427 PRESSAVG: 42314000 -45.3391 -18.6864 -39.1033 -18.6864 47.7715 -18.5551 -39.1033 -18.5551 21.7665 GPRESSAVG: 42314000 -46.0292 -20.5779 -39.0637 -19.2003 48.3525 -16.4174 -39.8589 -19.193 21.8028 TIMING: 42314000 CPU: 10343.9, 0.00907686/step Wall: 10343.9, 0.00907686/step, 19.3791 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42314000 1840.2668 10374.7354 6782.8289 67.4217 -67503.3552 -711.7113 0.0000 0.0000 21804.8841 -27344.9297 308.1358 -49149.8138 -27174.1944 310.0014 -291.1549 -247.6977 311124.4335 8.0663 8.0420 LDB: ============= START OF LOAD BALANCING ============== 10346.7 LDB: ============== END OF LOAD BALANCING =============== 10346.7 LDB: =============== DONE WITH MIGRATION ================ 10346.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10347.1 LDB: Largest compute 104 load 0.039051 is 13.0% of average load 0.300135 LDB: Average compute 0.011328 is 3.8% of average load 0.300135 LDB: TIME 10347.1 LOAD: AVG 0.300135 MAX 0.330355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10347.1 LOAD: AVG 0.300135 MAX 0.330355 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10347.1 LOAD: AVG 0.300135 MAX 0.318041 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10347.1 LDB: =============== DONE WITH MIGRATION ================ 10347.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42314500 634.147 -126.697 -94.1147 -126.697 105.358 127.768 -94.1147 127.768 4.35012 GPRESSURE: 42314500 527.699 -154.712 63.6359 19.6957 335.242 -46.5215 -259.441 202.262 -28.1288 PRESSAVG: 42314500 1.39859 -30.2 -45.8322 -30.2 42.4862 -39.1877 -45.8322 -39.1877 -4.58756 GPRESSAVG: 42314500 0.860573 -30.2394 -44.0113 -29.6113 40.8006 -38.3609 -45.5758 -36.6453 -1.59278 TIMING: 42314500 CPU: 10348.4, 0.00903792/step Wall: 10348.4, 0.00903792/step, 19.2947 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42314500 1878.0724 10317.8778 6838.0477 82.9153 -67846.2693 -450.3420 0.0000 0.0000 21789.6465 -27390.0516 307.9205 -49179.6981 -27229.5463 309.0568 247.9517 278.2705 311197.8296 13.0991 13.3561 WRITING COORDINATES TO DCD FILE AT STEP 42315000 WRITING COORDINATES TO RESTART FILE AT STEP 42315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42315000 -102.469 11.2374 -62.751 11.2374 -144.473 -55.1546 -62.751 -55.1546 237.423 GPRESSURE: 42315000 -195.136 -70.1824 -51.2462 -172.531 87.4565 135.679 -79.1831 112.045 182.94 PRESSAVG: 42315000 11.3471 -93.6884 -30.9144 -93.6884 14.0231 -96.9797 -30.9144 -96.9797 -24.5351 GPRESSAVG: 42315000 12.358 -92.8033 -31.7898 -91.8183 15.7379 -95.8584 -28.9374 -96.7076 -25.1267 TIMING: 42315000 CPU: 10353, 0.00909687/step Wall: 10353, 0.00909687/step, 19.4193 hours remaining, 3695.937500 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: 42315000 1931.0936 10366.8023 6803.3745 82.3425 -67607.2772 -672.6470 0.0000 0.0000 21877.0549 -27219.2564 309.1557 -49096.3113 -27049.1659 310.0266 -3.1730 25.0868 310516.3249 0.2784 0.9897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42315000 PRESSURE: 42315500 124.863 106.551 90.3255 106.551 425.434 -162.148 90.3255 -162.148 -81.5803 GPRESSURE: 42315500 265.387 -17.2781 162.049 143.651 367.748 -75.9233 127.469 -2.31846 -88.1094 PRESSAVG: 42315500 -89.0112 -33.3415 0.0647677 -33.3415 25.5427 -44.8555 0.0647678 -44.8555 -16.8599 GPRESSAVG: 42315500 -89.1644 -33.831 2.2657 -34.9421 26.6113 -43.0347 -2.07509 -41.9931 -18.066 TIMING: 42315500 CPU: 10357.5, 0.00901332/step Wall: 10357.5, 0.00901332/step, 19.2397 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42315500 1889.3688 10350.4454 6805.3455 76.6295 -67822.7177 -642.3775 0.0000 0.0000 22107.4783 -27235.8278 312.4119 -49343.3060 -27058.1860 309.9730 156.2388 181.6753 309958.6489 -26.7762 -26.8731 LDB: ============= START OF LOAD BALANCING ============== 10361.2 LDB: ============== END OF LOAD BALANCING =============== 10361.2 LDB: =============== DONE WITH MIGRATION ================ 10361.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10361.6 LDB: Largest compute 650 load 0.039780 is 13.2% of average load 0.301264 LDB: Average compute 0.011358 is 3.8% of average load 0.301264 LDB: TIME 10361.6 LOAD: AVG 0.301264 MAX 0.326615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10361.6 LOAD: AVG 0.301264 MAX 0.326615 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10361.6 LOAD: AVG 0.301264 MAX 0.319271 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10361.6 LDB: =============== DONE WITH MIGRATION ================ 10361.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42316000 -648.542 -160.024 -173.734 -160.024 -699.206 201.342 -173.734 201.342 -569.313 GPRESSURE: 42316000 -732.236 -80.2349 -189.448 -67.6626 -678.167 161.762 -384.529 49.4278 -464.943 PRESSAVG: 42316000 0.324676 -27.1277 -30.1955 -27.1277 0.785937 -65.7015 -30.1955 -65.7015 20.2147 GPRESSAVG: 42316000 1.61086 -25.9832 -30.2654 -25.351 1.7283 -67.2242 -29.4378 -66.0384 19.4578 TIMING: 42316000 CPU: 10362.1, 0.00918464/step Wall: 10362.1, 0.00918464/step, 19.6041 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42316000 1905.2221 10318.3774 6858.5003 84.2174 -68002.2968 -602.1545 0.0000 0.0000 21950.8392 -27487.2949 310.1984 -49438.1342 -27313.2324 310.4574 -639.0203 -625.1154 311320.0878 7.1085 7.5990 PRESSURE: 42316500 162.721 -50.3444 292.225 -50.3444 347.71 -194.018 292.225 -194.018 609.714 GPRESSURE: 42316500 422.167 35.1825 241.874 115.662 220.185 -101.76 327.742 -280.499 547.309 PRESSAVG: 42316500 49.9218 -32.2233 -47.2231 -32.2233 -36.0341 -48.1182 -47.2231 -48.1182 -13.2701 GPRESSAVG: 42316500 50.7096 -32.3704 -47.9495 -29.8426 -36.7292 -48.5681 -44.2585 -47.3486 -12.9992 TIMING: 42316500 CPU: 10366.6, 0.00904123/step Wall: 10366.6, 0.00904123/step, 19.2967 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42316500 1869.5677 10230.1073 6823.4040 76.5119 -67790.1804 -488.6663 0.0000 0.0000 21860.3102 -27418.9455 308.9191 -49279.2557 -27250.7776 309.5914 373.3814 396.5538 310744.9725 0.2058 0.3271 PRESSURE: 42317000 -494.695 151.572 -35.3517 151.572 -158.264 -364.342 -35.3517 -364.342 -503.203 GPRESSURE: 42317000 -627.139 13.6629 -139.938 97.4549 -147.859 -395.268 71.952 -102.85 -296.015 PRESSAVG: 42317000 -33.0328 9.52488 -25.8527 9.52488 34.2014 28.961 -25.8527 28.961 -13.5889 GPRESSAVG: 42317000 -31.8902 7.80205 -25.6694 8.21698 33.4725 28.9252 -26.8958 28.2852 -12.2206 TIMING: 42317000 CPU: 10371.1, 0.00896202/step Wall: 10371.1, 0.00896202/step, 19.1264 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42317000 1905.5682 10375.2541 6841.4761 78.0685 -67457.1462 -893.9040 0.0000 0.0000 21855.3938 -27295.2893 308.8496 -49150.6832 -27126.1206 309.7137 -385.3875 -357.0044 310572.5492 -4.1401 -3.5461 LDB: ============= START OF LOAD BALANCING ============== 10375.7 LDB: ============== END OF LOAD BALANCING =============== 10375.7 LDB: =============== DONE WITH MIGRATION ================ 10375.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10376.1 LDB: Largest compute 280 load 0.038877 is 12.9% of average load 0.301895 LDB: Average compute 0.011372 is 3.8% of average load 0.301895 LDB: TIME 10376.1 LOAD: AVG 0.301895 MAX 0.326373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10376.1 LOAD: AVG 0.301895 MAX 0.326373 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10376.1 LOAD: AVG 0.301895 MAX 0.319972 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10376.1 LDB: =============== DONE WITH MIGRATION ================ 10376.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42317500 677.264 220.963 -129.472 220.963 110.302 189.1 -129.472 189.1 -286.91 GPRESSURE: 42317500 510.978 107.343 -37.0245 90.1351 257.957 267.689 -345.74 28.3563 -183.021 PRESSAVG: 42317500 -21.8953 43.1613 -19.0323 43.1613 5.79643 -41.1588 -19.0323 -41.1588 -32.5292 GPRESSAVG: 42317500 -21.5018 42.5256 -18.8278 43.4357 6.28621 -39.9111 -19.3632 -42.2269 -32.0359 TIMING: 42317500 CPU: 10375.6, 0.00906121/step Wall: 10375.6, 0.00906121/step, 19.3369 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42317500 1898.7570 10289.6218 6735.1721 92.1655 -67839.8072 -563.7044 0.0000 0.0000 22009.2138 -27378.5813 311.0233 -49387.7951 -27213.8876 309.9588 166.8853 195.3047 310079.9785 -16.2094 -15.7505 PRESSURE: 42318000 -508.405 -212.878 395.631 -212.878 -548.167 52.4675 395.631 52.4675 -48.7588 GPRESSURE: 42318000 -562.946 -55.7515 357.077 -301.658 -419.018 -2.11812 409.41 90.0186 -59.8884 PRESSAVG: 42318000 3.71446 -1.21059 -48.7044 -1.21059 39.6426 32.2168 -48.7044 32.2168 5.80523 GPRESSAVG: 42318000 4.41752 -1.00344 -50.1827 -2.02733 41.1225 32.0218 -48.0789 31.9786 6.65802 TIMING: 42318000 CPU: 10380.1, 0.0090658/step Wall: 10380.1, 0.0090658/step, 19.3454 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42318000 1897.3973 10316.2959 6781.8861 77.3795 -67793.9606 -682.8330 0.0000 0.0000 22302.3324 -27101.5024 315.1655 -49403.8348 -26929.1725 310.4093 -368.4436 -347.2842 310897.9830 16.3874 17.3994 PRESSURE: 42318500 -590.1 -316.805 81.7814 -316.805 -267.343 272.712 81.7814 272.712 -1015.2 GPRESSURE: 42318500 -309.017 -133.161 189.177 -269.219 -326.062 311.507 255.216 351.75 -1162.41 PRESSAVG: 42318500 -14.223 -16.8727 -6.93937 -16.8727 30.3019 51.4609 -6.93937 51.4609 -31.3488 GPRESSAVG: 42318500 -15.0808 -15.4949 -6.3059 -14.8041 29.8797 51.8723 -6.40182 51.5699 -30.1102 TIMING: 42318500 CPU: 10384.6, 0.00900403/step Wall: 10384.6, 0.00900403/step, 19.2124 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42318500 1914.7723 10488.5592 6838.6152 92.4845 -67588.9939 -886.9562 0.0000 0.0000 21927.2068 -27214.3122 309.8644 -49141.5190 -27048.0921 310.6689 -624.2151 -599.1639 311650.2032 -5.0900 -5.1038 LDB: ============= START OF LOAD BALANCING ============== 10390.2 LDB: ============== END OF LOAD BALANCING =============== 10390.2 LDB: =============== DONE WITH MIGRATION ================ 10390.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10390.6 LDB: Largest compute 107 load 0.037726 is 12.5% of average load 0.301603 LDB: Average compute 0.011360 is 3.8% of average load 0.301603 LDB: TIME 10390.6 LOAD: AVG 0.301603 MAX 0.322679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10390.6 LOAD: AVG 0.301603 MAX 0.322679 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10390.6 LOAD: AVG 0.301603 MAX 0.319225 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10390.6 LDB: =============== DONE WITH MIGRATION ================ 10390.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42319000 328.264 2.57067 40.106 2.57067 327.485 73.9876 40.106 73.9876 94.5301 GPRESSURE: 42319000 316.739 -8.8303 222.035 28.6048 321.977 103.5 -10.6222 97.5406 103.799 PRESSAVG: 42319000 29.6438 -14.5995 16.4954 -14.5995 -21.6734 -17.1011 16.4954 -17.1011 16.4449 GPRESSAVG: 42319000 27.1372 -16.3389 16.342 -11.236 -19.9141 -18.2371 14.8911 -15.5678 16.9134 TIMING: 42319000 CPU: 10389.2, 0.00910433/step Wall: 10389.2, 0.00910433/step, 19.4251 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42319000 1882.4530 10416.3548 6850.6078 73.9308 -67939.4837 -603.7307 0.0000 0.0000 21987.6848 -27332.1831 310.7191 -49319.8679 -27152.7571 311.4860 250.0932 247.5052 310785.1898 8.1384 8.0455 PRESSURE: 42319500 -478.421 -73.3974 -179.013 -73.3974 238.417 -146.378 -179.013 -146.378 71.0705 GPRESSURE: 42319500 -447.966 -110.923 -100.453 82.2716 292.337 -98.2044 -46.9988 -37.2688 66.8263 PRESSAVG: 42319500 -16.752 -46.9462 17.7079 -46.9462 -12.2945 42.7127 17.7079 42.7127 0.926748 GPRESSAVG: 42319500 -15.6706 -49.1637 15.3829 -44.1964 -14.168 43.6291 16.9837 42.0555 1.27847 TIMING: 42319500 CPU: 10393.6, 0.0089389/step Wall: 10393.6, 0.0089389/step, 19.0709 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42319500 1836.1656 10296.9413 6797.4990 91.2454 -67506.8964 -851.2312 0.0000 0.0000 21957.0762 -27379.2000 310.2865 -49336.2762 -27204.7388 309.1915 -56.3111 -29.6011 310107.3287 -9.3733 -9.5200 WRITING COORDINATES TO DCD FILE AT STEP 42320000 WRITING COORDINATES TO RESTART FILE AT STEP 42320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42320000 474.362 359.551 -32.1757 359.551 -26.9157 488.486 -32.1757 488.486 57.1916 GPRESSURE: 42320000 384.983 466.689 -177.906 323.533 -9.49346 369.685 179.457 368.442 229.656 PRESSAVG: 42320000 -69.734 -59.6407 85.75 -59.6407 100.606 39.2682 85.75 39.2682 -10.1973 GPRESSAVG: 42320000 -71.7347 -58.2957 85.3402 -58.8539 101.145 37.5447 86.0733 39.5658 -9.65885 TIMING: 42320000 CPU: 10398.2, 0.00901706/step Wall: 10398.2, 0.00901706/step, 19.2364 hours remaining, 3695.937500 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: 42320000 1820.4778 10308.4722 6846.6375 77.1601 -67670.8186 -580.4902 0.0000 0.0000 22007.7475 -27190.8137 311.0026 -49198.5612 -27017.1560 310.1407 168.2125 201.7153 309614.8022 6.8917 6.5838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42320000 PRESSURE: 42320500 -437.373 155.984 312.977 155.984 -268.308 -211.188 312.977 -211.188 43.6687 GPRESSURE: 42320500 -199.976 67.4299 215.779 324.888 -370.182 -232.415 538.377 -362.551 17.3662 PRESSAVG: 42320500 -136.154 -19.1383 53.4241 -19.1383 105.884 6.67707 53.4241 6.67707 25.9044 GPRESSAVG: 42320500 -135.088 -15.8751 53.5343 -16.6943 106.134 5.555 51.4452 5.53428 24.5625 TIMING: 42320500 CPU: 10402.7, 0.00900926/step Wall: 10402.7, 0.00900926/step, 19.2185 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42320500 1882.8118 10284.0611 6832.9662 74.4367 -67604.1029 -732.7268 0.0000 0.0000 21984.1307 -27278.4232 310.6689 -49262.5539 -27105.3904 310.7667 -220.6709 -184.2636 310728.2180 -1.4552 -1.4638 LDB: ============= START OF LOAD BALANCING ============== 10404.6 LDB: ============== END OF LOAD BALANCING =============== 10404.6 LDB: =============== DONE WITH MIGRATION ================ 10404.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10405 LDB: Largest compute 280 load 0.037829 is 12.5% of average load 0.302358 LDB: Average compute 0.011376 is 3.8% of average load 0.302358 LDB: TIME 10405 LOAD: AVG 0.302358 MAX 0.331265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10405 LOAD: AVG 0.302358 MAX 0.331265 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10405 LOAD: AVG 0.302358 MAX 0.320072 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10405 LDB: =============== DONE WITH MIGRATION ================ 10405 Info: useSync: 1 useProxySync: 0 PRESSURE: 42321000 133.095 -470.675 -68.8762 -470.675 306.956 -125.408 -68.8762 -125.408 320.961 GPRESSURE: 42321000 295.783 -330.714 -161.909 -207.36 316.181 -78.535 -226.131 -198.666 249.487 PRESSAVG: 42321000 -38.7117 -61.5569 72.8485 -61.5569 11.4157 -19.5791 72.8485 -19.5791 13.3402 GPRESSAVG: 42321000 -37.7465 -60.4872 72.3258 -62.621 12.1804 -19.7607 72.9411 -16.1208 13.7206 TIMING: 42321000 CPU: 10407.2, 0.00905524/step Wall: 10407.2, 0.00905524/step, 19.3153 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42321000 1847.0376 10371.3803 6793.5172 73.7819 -67711.6975 -512.2691 0.0000 0.0000 21975.2548 -27162.9949 310.5434 -49138.2497 -26996.1264 310.3839 253.6708 287.1504 309282.9694 -4.6519 -3.9485 PRESSURE: 42321500 -229.648 341.647 -76.2659 341.647 -586.915 -245.356 -76.2659 -245.356 -816.06 GPRESSURE: 42321500 -200.119 231.374 -150.044 277.792 -475.864 -192.872 -140.654 -44.575 -873.995 PRESSAVG: 42321500 23.2253 -65.0693 43.6847 -65.0693 -22.9387 10.3759 43.6847 10.3759 -27.0876 GPRESSAVG: 42321500 22.8111 -64.5452 42.9231 -67.7258 -20.7557 9.23115 43.7625 11.1948 -26.8028 TIMING: 42321500 CPU: 10411.7, 0.00898432/step Wall: 10411.7, 0.00898432/step, 19.1628 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42321500 1912.7211 10347.7383 6861.8834 70.4925 -67537.7768 -829.0947 0.0000 0.0000 21798.9154 -27375.1207 308.0515 -49174.0361 -27200.5595 310.5295 -544.2077 -516.6594 312216.3837 -8.9337 -8.2492 PRESSURE: 42322000 176.558 -10.1487 586.627 -10.1487 -412.039 36.302 586.627 36.302 -69.9257 GPRESSURE: 42322000 129.103 24.4089 459.749 112.364 -373.21 68.0082 366.068 240.693 -68.9564 PRESSAVG: 42322000 -47.0792 -53.6838 32.5689 -53.6838 38.3914 -8.93943 32.5689 -8.93943 -2.05514 GPRESSAVG: 42322000 -44.801 -54.1784 34.0572 -54.4648 37.4304 -6.64508 32.6502 -9.3243 -4.27088 TIMING: 42322000 CPU: 10416.2, 0.00900435/step Wall: 10416.2, 0.00900435/step, 19.2043 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42322000 1903.7136 10332.9682 6837.1890 84.9183 -67742.5694 -696.9798 0.0000 0.0000 21988.1753 -27292.5847 310.7260 -49280.7600 -27123.7953 309.6583 -101.8021 -104.3545 310043.6967 -3.5810 -3.8805 LDB: ============= START OF LOAD BALANCING ============== 10419 LDB: ============== END OF LOAD BALANCING =============== 10419 LDB: =============== DONE WITH MIGRATION ================ 10419 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10419.4 LDB: Largest compute 2506 load 0.035945 is 12.0% of average load 0.300698 LDB: Average compute 0.011374 is 3.8% of average load 0.300698 LDB: TIME 10419.4 LOAD: AVG 0.300698 MAX 0.32218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10419.4 LOAD: AVG 0.300698 MAX 0.32218 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10419.4 LOAD: AVG 0.300698 MAX 0.318472 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10419.4 LDB: =============== DONE WITH MIGRATION ================ 10419.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42322500 637.875 -189.997 220.894 -189.997 269.393 -252.902 220.894 -252.902 -153.335 GPRESSURE: 42322500 688.505 -40.974 322.659 -127.11 189.495 -182.439 39.5542 -156.07 -77.6255 PRESSAVG: 42322500 59.1852 44.4743 52.653 44.4743 35.5087 21.8333 52.653 21.8333 -8.81704 GPRESSAVG: 42322500 59.0185 46.7641 53.1153 45.2386 34.1543 23.0456 53.4026 20.7628 -6.26888 TIMING: 42322500 CPU: 10420.7, 0.00899754/step Wall: 10420.7, 0.00899754/step, 19.1885 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42322500 1881.8233 10291.9651 6873.3906 75.1377 -68062.6197 -372.7145 0.0000 0.0000 22036.6189 -27276.3985 311.4106 -49313.0174 -27096.0619 309.7269 251.3113 266.7917 310281.8473 28.6256 28.9680 PRESSURE: 42323000 -110.366 381.347 -51.361 381.347 242.593 -88.8979 -51.361 -88.8979 849.669 GPRESSURE: 42323000 74.3115 423.992 4.93132 485.962 178.879 -121.393 -37.6652 -2.79767 756.294 PRESSAVG: 42323000 -26.1693 50.4449 36.2787 50.4449 -5.43436 -38.8792 36.2787 -38.8792 11.4136 GPRESSAVG: 42323000 -27.6604 51.2797 34.7731 49.5811 -4.18868 -38.2848 36.0814 -38.865 10.7029 TIMING: 42323000 CPU: 10425.2, 0.00900235/step Wall: 10425.2, 0.00900235/step, 19.1975 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42323000 1906.9562 10265.7396 6836.5208 81.0684 -67630.5988 -705.8077 0.0000 0.0000 22123.3843 -27122.7370 312.6367 -49246.1213 -26953.1267 310.6859 327.2986 336.4946 310434.8095 -6.7300 -7.0487 PRESSURE: 42323500 -623.84 55.8428 298.722 55.8428 -314.322 -83.6192 298.722 -83.6192 248.99 GPRESSURE: 42323500 -584.821 -119.676 382.811 -24.7648 -385.089 -173.671 353.182 79.1127 282.612 PRESSAVG: 42323500 -36.3719 -32.6783 -4.95964 -32.6783 14.2218 -40.8426 -4.95964 -40.8426 4.27769 GPRESSAVG: 42323500 -35.6681 -34.9151 -6.02444 -31.0036 13.3642 -42.6441 -5.87861 -40.9028 4.86625 TIMING: 42323500 CPU: 10429.7, 0.00903062/step Wall: 10429.7, 0.00903062/step, 19.2565 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42323500 1882.2850 10421.7336 6862.1230 89.6222 -67391.8722 -868.8398 0.0000 0.0000 22085.6740 -26919.2743 312.1038 -49004.9483 -26737.6788 312.0590 -229.7239 -229.0992 310210.3368 -5.9575 -5.8126 LDB: ============= START OF LOAD BALANCING ============== 10433.4 LDB: ============== END OF LOAD BALANCING =============== 10433.4 LDB: =============== DONE WITH MIGRATION ================ 10433.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10433.8 LDB: Largest compute 650 load 0.037079 is 12.3% of average load 0.302472 LDB: Average compute 0.011380 is 3.8% of average load 0.302472 LDB: TIME 10433.8 LOAD: AVG 0.302472 MAX 0.322314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10433.8 LOAD: AVG 0.302472 MAX 0.322314 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10433.8 LOAD: AVG 0.302472 MAX 0.319291 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10433.8 LDB: =============== DONE WITH MIGRATION ================ 10433.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42324000 -48.9299 -330.468 -281.496 -330.468 -225.528 -624.209 -281.496 -624.209 489.769 GPRESSURE: 42324000 -56.1777 -283.304 -330.423 -469.029 -300.574 -434.696 -525.957 -400.531 601.319 PRESSAVG: 42324000 -15.8295 5.42238 0.105161 5.42238 41.1258 -9.21728 0.105161 -9.21728 5.02677 GPRESSAVG: 42324000 -16.2789 5.10048 0.87489 6.30264 40.6938 -9.85486 -0.123276 -10.7847 5.0624 TIMING: 42324000 CPU: 10434.2, 0.00905925/step Wall: 10434.2, 0.00905925/step, 19.3163 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42324000 1866.4657 10445.5574 6843.6105 78.1497 -67775.8645 -608.6456 0.0000 0.0000 22102.7436 -27047.9834 312.3450 -49150.7270 -26868.9452 311.7212 71.7704 81.5225 309900.5244 10.1077 9.8258 PRESSURE: 42324500 -651.467 -174.887 79.6593 -174.887 -506.501 278.767 79.6593 278.767 355.356 GPRESSURE: 42324500 -643.727 30.0865 96.1502 -47.3541 -568.366 194.196 54.2487 20.9272 378.093 PRESSAVG: 42324500 3.84933 2.3298 -22.9292 2.3298 7.61197 -39.8593 -22.9292 -39.8593 6.76602 GPRESSAVG: 42324500 5.01265 3.00909 -23.8928 2.82634 8.75524 -39.3519 -22.5803 -40.3722 9.19389 TIMING: 42324500 CPU: 10438.8, 0.00911454/step Wall: 10438.8, 0.00911454/step, 19.4329 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42324500 1915.2283 10272.8143 6826.4965 85.1303 -67590.2390 -796.8641 0.0000 0.0000 22070.8498 -27216.5840 311.8943 -49287.4338 -27037.8296 311.1111 -267.5377 -278.0000 310899.4769 6.0758 7.6539 WRITING COORDINATES TO DCD FILE AT STEP 42325000 WRITING COORDINATES TO RESTART FILE AT STEP 42325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42325000 88.3188 130.229 160.824 130.229 173.116 -26.3271 160.824 -26.3271 -487.914 GPRESSURE: 42325000 -30.3334 49.1394 -37.2141 101.07 193.409 -199.7 -81.3254 67.984 -457.214 PRESSAVG: 42325000 15.0079 -19.4173 19.2927 -19.4173 -0.262407 31.0661 19.2927 31.0661 -30.7293 GPRESSAVG: 42325000 16.1504 -19.2619 18.2505 -21.1248 -2.2365 29.7982 17.6324 33.4611 -30.1023 TIMING: 42325000 CPU: 10443.3, 0.00909416/step Wall: 10443.3, 0.00909416/step, 19.3882 hours remaining, 3695.937500 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: 42325000 1857.5072 10457.1815 6855.3384 78.7385 -67620.2362 -678.2273 0.0000 0.0000 21859.5021 -27190.1957 308.9077 -49049.6978 -27029.8104 310.1459 -75.4930 -98.0464 309864.8165 -5.3279 -5.3962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42325000 LDB: ============= START OF LOAD BALANCING ============== 10448 LDB: ============== END OF LOAD BALANCING =============== 10448 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10448 LDB: ============= START OF LOAD BALANCING ============== 10448.4 LDB: Largest compute 2484 load 0.036288 is 12.0% of average load 0.301332 LDB: Average compute 0.011368 is 3.8% of average load 0.301332 LDB: TIME 10448.4 LOAD: AVG 0.301332 MAX 0.3299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10448.4 LOAD: AVG 0.301332 MAX 0.3299 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10448.4 LOAD: AVG 0.301332 MAX 0.319386 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10448.4 LDB: =============== DONE WITH MIGRATION ================ 10448.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42325500 -59.8719 -116.973 62.7568 -116.973 221.827 -56.2974 62.7568 -56.2974 25.9594 GPRESSURE: 42325500 10.6753 -143.301 136.089 74.8332 284.989 -116.464 -89.0036 30.8385 -57.3299 PRESSAVG: 42325500 -50.2779 -12.9486 41.3444 -12.9486 54.9216 14.141 41.3444 14.141 12.6768 GPRESSAVG: 42325500 -51.1067 -12.8742 43.2894 -12.7069 54.9584 13.9801 40.6406 13.3073 13.4752 TIMING: 42325500 CPU: 10447.9, 0.00914971/step Wall: 10447.9, 0.00914971/step, 19.5054 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42325500 1927.3820 10402.2911 6791.2804 87.5640 -67846.8361 -413.1499 0.0000 0.0000 21843.8790 -27207.5893 308.6869 -49051.4683 -27033.8234 310.3375 62.6383 79.4446 311394.5640 5.7735 5.7757 PRESSURE: 42326000 179.071 267.198 136.916 267.198 96.7854 -66.3024 136.916 -66.3024 -161.983 GPRESSURE: 42326000 260.261 231.049 109.907 112.65 92.7957 -199.05 110.71 -45.6844 -140.269 PRESSAVG: 42326000 89.4645 -17.0277 13.6933 -17.0277 -133.164 -22.0624 13.6933 -22.0624 -7.38346 GPRESSAVG: 42326000 91.0787 -18.5926 13.0028 -15.6819 -134.797 -22.7039 11.8209 -21.365 -6.52857 TIMING: 42326000 CPU: 10452.4, 0.00901805/step Wall: 10452.4, 0.00901805/step, 19.2235 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42326000 1884.8985 10266.0804 6854.9225 91.6936 -67816.5075 -617.0149 0.0000 0.0000 22127.1319 -27208.7956 312.6897 -49335.9275 -27025.0655 310.7313 37.9580 70.9293 310460.0129 -17.0277 -16.7490 PRESSURE: 42326500 41.9235 187.619 560.639 187.619 -527.807 -38.3275 560.639 -38.3275 -36.0116 GPRESSURE: 42326500 64.2477 -85.144 427.291 203.158 -470.819 -129.833 328.876 125.948 -69.4906 PRESSAVG: 42326500 17.5058 -63.1972 -2.59014 -63.1972 31.5458 60.5439 -2.59014 60.5439 -27.3775 GPRESSAVG: 42326500 15.8698 -62.6693 -3.97384 -64.1746 30.3362 61.2769 -1.90577 60.0902 -24.303 TIMING: 42326500 CPU: 10456.9, 0.008955/step Wall: 10456.9, 0.008955/step, 19.0878 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42326500 1862.7688 10400.0945 6910.8077 90.1815 -67827.9130 -667.2566 0.0000 0.0000 21880.9330 -27350.3841 309.2105 -49231.3171 -27177.6775 310.8238 -173.9650 -158.6872 310554.9885 7.2247 7.3010 LDB: ============= START OF LOAD BALANCING ============== 10462.4 LDB: ============== END OF LOAD BALANCING =============== 10462.4 LDB: =============== DONE WITH MIGRATION ================ 10462.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10462.8 LDB: Largest compute 2597 load 0.038657 is 12.8% of average load 0.302447 LDB: Average compute 0.011393 is 3.8% of average load 0.302447 LDB: TIME 10462.8 LOAD: AVG 0.302447 MAX 0.321745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10462.8 LOAD: AVG 0.302447 MAX 0.321745 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10462.8 LOAD: AVG 0.302447 MAX 0.319775 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10462.8 LDB: =============== DONE WITH MIGRATION ================ 10462.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42327000 580.679 397.957 -225.344 397.957 -145.739 -379.606 -225.344 -379.606 189.57 GPRESSURE: 42327000 596.136 260.534 -129.784 374.596 -135.217 -436.595 -204.233 -165.543 305.231 PRESSAVG: 42327000 4.63777 -79.1752 10.0984 -79.1752 16.2189 20.877 10.0984 20.877 -21.7684 GPRESSAVG: 42327000 4.98252 -79.0862 11.4475 -79.4361 15.0664 20.7513 10.4079 19.0014 -20.719 TIMING: 42327000 CPU: 10461.4, 0.0089685/step Wall: 10461.4, 0.00896851/step, 19.1154 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42327000 1853.4740 10362.5431 6848.9256 79.8910 -67878.3498 -591.6374 0.0000 0.0000 21884.7504 -27440.4030 309.2645 -49325.1535 -27280.7877 310.5327 208.1698 255.3835 309337.2767 -0.3039 -0.2234 PRESSURE: 42327500 339.972 186.27 120.837 186.27 -304.4 222.14 120.837 222.14 -42.5489 GPRESSURE: 42327500 378.197 155.678 7.39872 275.909 -310.489 258.95 -46.244 216.735 -14.7222 PRESSAVG: 42327500 116.57 -12.5667 16.3093 -12.5667 -55.2955 0.908689 16.3093 0.908689 5.28877 GPRESSAVG: 42327500 116.044 -11.7601 14.1623 -12.3189 -54.6251 2.51052 17.5324 -0.156258 5.62614 TIMING: 42327500 CPU: 10465.9, 0.00895255/step Wall: 10465.9, 0.00895255/step, 19.0801 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42327500 1836.2218 10326.5960 6865.0272 90.3421 -67987.1646 -582.7486 0.0000 0.0000 21887.0369 -27564.6893 309.2968 -49451.7262 -27387.7858 308.6156 -2.3258 17.6619 309506.6869 22.1877 22.3485 PRESSURE: 42328000 -89.8697 -307.857 -8.74676 -307.857 -1008.97 -179.776 -8.74676 -179.776 -472.156 GPRESSURE: 42328000 89.9341 -352.761 -50.6826 -423.086 -950.385 -148.522 -131.249 -55.8246 -584.865 PRESSAVG: 42328000 52.0375 -22.043 33.9151 -22.043 -102.256 -12.3231 33.9151 -12.3231 8.53536 GPRESSAVG: 42328000 52.7922 -22.2028 31.6424 -25.8703 -100.603 -11.5003 33.7491 -12.557 8.35043 TIMING: 42328000 CPU: 10470.4, 0.00900085/step Wall: 10470.4, 0.00900085/step, 19.1818 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42328000 1866.2884 10302.8308 6877.1556 97.1477 -67848.6825 -685.9374 0.0000 0.0000 21762.0711 -27629.1263 307.5308 -49391.1974 -27464.1669 308.4295 -523.6657 -481.7718 309321.3786 -13.8944 -13.1535 PRESSURE: 42328500 -655.88 -65.9708 -135.716 -65.9708 -602.379 -285.808 -135.716 -285.808 -199.063 GPRESSURE: 42328500 -634.154 -358.268 -239.646 -172.092 -557.321 -205.4 -68.1295 32.333 -267.324 PRESSAVG: 42328500 23.5572 -10.5042 -42.1444 -10.5042 -27.183 -5.40474 -42.1444 -5.40474 6.93555 GPRESSAVG: 42328500 25.1984 -11.7565 -42.0257 -6.91783 -25.9928 -5.74518 -41.855 -6.17851 6.48841 TIMING: 42328500 CPU: 10474.9, 0.00905675/step Wall: 10474.9, 0.00905675/step, 19.2997 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42328500 1869.7392 10369.2696 6826.8520 85.3128 -67358.5905 -1000.3313 0.0000 0.0000 22049.6316 -27158.1166 311.5945 -49207.7482 -26982.6833 309.3718 -485.7741 -486.2662 310532.3331 1.1032 1.8980 LDB: ============= START OF LOAD BALANCING ============== 10476.8 LDB: ============== END OF LOAD BALANCING =============== 10476.8 LDB: =============== DONE WITH MIGRATION ================ 10476.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10477.2 LDB: Largest compute 280 load 0.036299 is 12.1% of average load 0.301088 LDB: Average compute 0.011385 is 3.8% of average load 0.301088 LDB: TIME 10477.2 LOAD: AVG 0.301088 MAX 0.326037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10477.2 LOAD: AVG 0.301088 MAX 0.326037 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10477.2 LOAD: AVG 0.301088 MAX 0.319148 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10477.2 LDB: =============== DONE WITH MIGRATION ================ 10477.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42329000 -908.27 -262.846 -379.69 -262.846 -248.602 -289.271 -379.69 -289.271 -773.797 GPRESSURE: 42329000 -916.196 -468.441 -426.73 -38.7996 -311.603 -357.543 -640.179 -273.128 -647.682 PRESSAVG: 42329000 -26.1907 -40.6877 -36.3309 -40.6877 -3.08318 -22.4118 -36.3309 -22.4118 8.77291 GPRESSAVG: 42329000 -24.9521 -39.7003 -37.1265 -43.9243 -4.31281 -20.8388 -35.6018 -19.2393 11.8386 TIMING: 42329000 CPU: 10479.4, 0.00905081/step Wall: 10479.4, 0.00905081/step, 19.2858 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42329000 1951.1423 10318.0222 6838.8594 78.5222 -67316.0472 -1001.2220 0.0000 0.0000 22086.1057 -27044.6174 312.1099 -49130.7231 -26870.3929 311.6545 -643.5563 -625.1602 310106.1821 -6.8337 -5.8088 PRESSURE: 42329500 -84.6607 -100.349 -302.661 -100.349 -491.597 305.07 -302.661 305.07 85.6287 GPRESSURE: 42329500 -53.0001 -95.0421 -343.392 53.6926 -573.299 188.179 -412.234 230.418 118.147 PRESSAVG: 42329500 -6.96948 -6.1221 -18.1107 -6.1221 38.9677 18.0546 -18.1107 18.0546 -13.8107 GPRESSAVG: 42329500 -7.41492 -5.79378 -18.182 -5.05168 40.8842 18.3772 -17.4 19.1805 -15.0158 TIMING: 42329500 CPU: 10483.9, 0.00901314/step Wall: 10483.9, 0.00901314/step, 19.2043 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42329500 1815.5285 10374.5735 6872.9159 80.2348 -67488.1595 -827.1592 0.0000 0.0000 21981.0867 -27190.9792 310.6258 -49172.0659 -27020.5335 311.6968 -163.5430 -169.3842 309715.4462 6.0625 6.1512 WRITING COORDINATES TO DCD FILE AT STEP 42330000 WRITING COORDINATES TO RESTART FILE AT STEP 42330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42330000 605.991 444.257 112.964 444.257 256.587 -5.69296 112.964 -5.69296 -343.062 GPRESSURE: 42330000 692.085 282.999 29.0752 419.11 303.08 63.1875 167.409 196.758 -404.093 PRESSAVG: 42330000 -70.6793 37.1853 -0.0878128 37.1853 41.5341 29.1031 -0.0878128 29.1031 6.684 GPRESSAVG: 42330000 -71.9738 38.537 -1.07317 35.4583 40.4503 28.7268 0.167475 29.1549 5.83302 TIMING: 42330000 CPU: 10488.4, 0.00902157/step Wall: 10488.4, 0.00902157/step, 19.221 hours remaining, 3695.937500 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: 42330000 1834.2258 10280.0718 6825.5828 86.9099 -67490.9555 -760.4193 0.0000 0.0000 21964.0965 -27260.4881 310.3857 -49224.5846 -27095.3036 310.4857 173.1720 197.0242 310250.2400 -7.4871 -8.5635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42330000 LDB: ============= START OF LOAD BALANCING ============== 10491.3 LDB: ============== END OF LOAD BALANCING =============== 10491.3 LDB: =============== DONE WITH MIGRATION ================ 10491.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10491.6 LDB: Largest compute 280 load 0.037504 is 12.4% of average load 0.302012 LDB: Average compute 0.011395 is 3.8% of average load 0.302012 LDB: TIME 10491.6 LOAD: AVG 0.302012 MAX 0.324164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10491.6 LOAD: AVG 0.302012 MAX 0.324164 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10491.6 LOAD: AVG 0.302012 MAX 0.319779 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10491.7 LDB: =============== DONE WITH MIGRATION ================ 10491.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42330500 440.778 -150.484 154.675 -150.484 771.75 -296.389 154.675 -296.389 320.359 GPRESSURE: 42330500 465.085 -37.8758 133.655 -141.16 698.538 -337.363 135.312 -289.878 392.008 PRESSAVG: 42330500 26.1428 33.7061 32.5241 33.7061 35.5879 -8.62773 32.5241 -8.62773 -16.2905 GPRESSAVG: 42330500 26.4904 32.9266 33.1355 34.9718 33.8787 -8.85418 31.8759 -6.69188 -16.7853 TIMING: 42330500 CPU: 10492.9, 0.00901929/step Wall: 10492.9, 0.00901929/step, 19.2148 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42330500 1850.4422 10495.8713 6827.3569 82.4624 -67630.8490 -560.1030 0.0000 0.0000 21838.9223 -27095.8968 308.6168 -48934.8191 -26926.8006 311.2248 510.9623 518.5436 310043.1055 15.1467 14.5280 PRESSURE: 42331000 245.439 -57.9438 -363.239 -57.9438 -5.91439 31.1696 -363.239 31.1696 -658.592 GPRESSURE: 42331000 174.014 -112.33 -248.262 173.986 -35.3076 -51.5369 -400.249 -43.4456 -584.997 PRESSAVG: 42331000 37.0412 15.5911 -8.86409 15.5911 -69.0397 43.5535 -8.86409 43.5535 10.1275 GPRESSAVG: 42331000 38.0128 16.6112 -11.4378 16.4744 -67.5647 42.8618 -8.92605 43.7178 11.4164 TIMING: 42331000 CPU: 10497.4, 0.00896032/step Wall: 10497.4, 0.00896032/step, 19.088 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42331000 1890.1401 10330.8152 6824.5375 87.1004 -67857.1108 -549.0643 0.0000 0.0000 21900.1375 -27373.4444 309.4819 -49273.5819 -27205.6014 310.2246 -139.6891 -148.7636 311480.8733 -7.2903 -6.0452 PRESSURE: 42331500 -229.911 497.227 -90.7388 497.227 -377.563 -171.043 -90.7388 -171.043 -296.505 GPRESSURE: 42331500 -272.219 399.129 -18.9269 390.805 -321.308 -130.139 -79.7118 -113.49 -270.638 PRESSAVG: 42331500 16.0882 39.8113 46.6202 39.8113 -59.8519 -25.5777 46.6202 -25.5777 18.2886 GPRESSAVG: 42331500 17.5896 39.2941 47.6761 38.5629 -61.0076 -25.0723 44.0495 -22.8967 17.7362 TIMING: 42331500 CPU: 10501.9, 0.00897621/step Wall: 10501.9, 0.00897621/step, 19.1206 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42331500 1880.2939 10419.7683 6808.3973 76.9279 -67804.0985 -652.0393 0.0000 0.0000 21791.3506 -27479.3998 307.9446 -49270.7504 -27314.1950 309.4670 -301.3263 -288.0548 310857.0056 -8.4917 -8.5606 LDB: ============= START OF LOAD BALANCING ============== 10505.6 LDB: ============== END OF LOAD BALANCING =============== 10505.6 LDB: =============== DONE WITH MIGRATION ================ 10505.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10506 LDB: Largest compute 2505 load 0.036412 is 12.0% of average load 0.303231 LDB: Average compute 0.011363 is 3.7% of average load 0.303231 LDB: TIME 10506 LOAD: AVG 0.303231 MAX 0.326658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10506 LOAD: AVG 0.303231 MAX 0.326658 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10506 LOAD: AVG 0.303231 MAX 0.321144 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10506 LDB: =============== DONE WITH MIGRATION ================ 10506 Info: useSync: 1 useProxySync: 0 PRESSURE: 42332000 -687.449 -169.669 -145.101 -169.669 -646.539 110.89 -145.101 110.89 -323.781 GPRESSURE: 42332000 -707.264 -91.4605 -119.316 28.4832 -694.84 47.5863 -170.485 -23.8063 -273.379 PRESSAVG: 42332000 -1.94517 24.8601 -57.8394 24.8601 8.94072 -51.7229 -57.8394 -51.7229 -12.2318 GPRESSAVG: 42332000 -2.07887 23.6301 -58.4801 23.9666 7.6874 -51.899 -56.3029 -52.5822 -13.7322 TIMING: 42332000 CPU: 10506.4, 0.00900559/step Wall: 10506.4, 0.00900559/step, 19.1819 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42332000 1925.7187 10393.6828 6843.4759 86.2208 -67497.3333 -915.1154 0.0000 0.0000 21856.6044 -27306.7461 308.8667 -49163.3505 -27142.9909 311.1389 -552.5896 -558.4944 310734.4278 -1.7454 -2.7079 PRESSURE: 42332500 370.647 -19.2229 201.374 -19.2229 -38.5937 -73.8348 201.374 -73.8348 -187.081 GPRESSURE: 42332500 431.022 -68.3045 93.865 -92.1059 -14.2213 -68.8245 -12.7041 -140.259 -211.341 PRESSAVG: 42332500 31.0665 -9.77982 9.78416 -9.77982 -15.6397 -9.95814 9.78416 -9.95814 -2.27242 GPRESSAVG: 42332500 31.706 -10.9443 11.3062 -11.6885 -15.496 -8.82581 8.88342 -8.71144 -3.18139 TIMING: 42332500 CPU: 10510.9, 0.00895659/step Wall: 10510.9, 0.00895659/step, 19.0763 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42332500 1903.2840 10354.9410 6878.8480 72.5770 -67810.5551 -571.5367 0.0000 0.0000 22032.4513 -27139.9904 311.3517 -49172.4417 -26967.6938 310.8451 48.3242 68.4867 308331.8445 4.3848 4.3429 PRESSURE: 42333000 -355.51 161.344 238.589 161.344 -322.232 217.105 238.589 217.105 -7.22902 GPRESSURE: 42333000 -394.621 269.386 244.238 329.086 -286.673 186.62 269.256 131.473 47.2646 PRESSAVG: 42333000 10.4672 78.3601 -20.4745 78.3601 8.60564 -1.96396 -20.4745 -1.96396 30.9577 GPRESSAVG: 42333000 10.5664 81.0408 -20.1793 78.3101 6.89197 -2.84166 -20.3608 -5.09449 32.4618 TIMING: 42333000 CPU: 10515.4, 0.00908776/step Wall: 10515.4, 0.00908776/step, 19.3544 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42333000 1830.1302 10402.4104 6834.2477 92.0461 -67799.5646 -657.6796 0.0000 0.0000 22059.6042 -27238.8054 311.7354 -49298.4097 -27068.8162 310.7893 -228.3237 -211.3431 310165.7136 16.6769 16.6400 LDB: ============= START OF LOAD BALANCING ============== 10520.1 LDB: ============== END OF LOAD BALANCING =============== 10520.1 LDB: =============== DONE WITH MIGRATION ================ 10520.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10520.4 LDB: Largest compute 2532 load 0.037042 is 12.3% of average load 0.301901 LDB: Average compute 0.011379 is 3.8% of average load 0.301901 LDB: TIME 10520.4 LOAD: AVG 0.301901 MAX 0.329187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10520.4 LOAD: AVG 0.301901 MAX 0.329187 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10520.4 LOAD: AVG 0.301901 MAX 0.319741 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10520.4 LDB: =============== DONE WITH MIGRATION ================ 10520.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42333500 -185.097 132.716 -83.7577 132.716 -171.394 -39.4795 -83.7577 -39.4795 213.523 GPRESSURE: 42333500 -120.114 376.319 -92.8381 -81.3412 -128.544 -42.401 -77.326 -159.835 194.843 PRESSAVG: 42333500 12.9765 52.6845 -19.8755 52.6845 -1.28932 40.2886 -19.8755 40.2886 26.3575 GPRESSAVG: 42333500 12.3738 55.4982 -20.2342 50.7644 -0.10927 42.1827 -20.3935 38.7624 24.5131 TIMING: 42333500 CPU: 10519.9, 0.00899779/step Wall: 10519.9, 0.00899779/step, 19.1615 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42333500 1829.9360 10379.3296 6880.3258 83.3459 -67620.7438 -763.9938 0.0000 0.0000 21855.7743 -27356.0261 308.8550 -49211.8004 -27185.5556 309.6912 -47.6561 -17.9386 309744.5942 12.6816 12.2592 PRESSURE: 42334000 -731.922 267.915 -276.52 267.915 -223.369 241.11 -276.52 241.11 -179.349 GPRESSURE: 42334000 -647.535 198.736 -467.269 228.503 -216.783 267.682 -122.209 143.837 -224.383 PRESSAVG: 42334000 -11.8321 45.7436 -24.6979 45.7436 56.4902 -41.0294 -24.6979 -41.0294 -4.27399 GPRESSAVG: 42334000 -10.1925 45.3104 -24.0558 45.9102 57.846 -41.8759 -23.2779 -41.7683 -4.61333 TIMING: 42334000 CPU: 10524.4, 0.0090003/step Wall: 10524.4, 0.0090003/step, 19.1656 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42334000 1857.4950 10486.7190 6878.5447 82.9915 -67638.0313 -747.5187 0.0000 0.0000 21920.9585 -27158.8412 309.7761 -49079.7997 -26992.1425 310.2422 -378.2134 -362.9003 311136.1745 13.4614 14.3467 PRESSURE: 42334500 765.504 438.866 -54.8762 438.866 264.962 132.07 -54.8762 132.07 894.972 GPRESSURE: 42334500 757.745 214.004 -132.789 372.783 309.777 184.017 23.91 130.836 816.495 PRESSAVG: 42334500 -2.08112 25.6246 -68.1049 25.6246 19.6763 13.7764 -68.1049 13.7764 2.9902 GPRESSAVG: 42334500 -3.13139 25.5264 -67.2667 26.3653 18.2345 13.3187 -70.0139 15.9465 2.24337 TIMING: 42334500 CPU: 10528.9, 0.00901827/step Wall: 10528.9, 0.00901827/step, 19.2027 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42334500 1797.9382 10349.9374 6876.5359 76.0096 -67810.0706 -723.7932 0.0000 0.0000 21904.6265 -27528.8163 309.5453 -49433.4427 -27362.1901 310.0930 641.8125 628.0056 309147.9457 6.8618 5.7821 LDB: ============= START OF LOAD BALANCING ============== 10534.5 LDB: ============== END OF LOAD BALANCING =============== 10534.5 LDB: =============== DONE WITH MIGRATION ================ 10534.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10534.8 LDB: Largest compute 2520 load 0.037959 is 12.6% of average load 0.302142 LDB: Average compute 0.011343 is 3.8% of average load 0.302142 LDB: TIME 10534.9 LOAD: AVG 0.302142 MAX 0.320688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10534.9 LOAD: AVG 0.302142 MAX 0.320688 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10534.9 LOAD: AVG 0.302142 MAX 0.319843 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10534.9 LDB: =============== DONE WITH MIGRATION ================ 10534.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42335000 WRITING COORDINATES TO RESTART FILE AT STEP 42335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42335000 105.743 100.54 355.537 100.54 488.71 78.465 355.537 78.465 159.584 GPRESSURE: 42335000 -8.43439 109.765 341.919 69.9323 519.812 -32.2945 243.544 47.4005 276.23 PRESSAVG: 42335000 -18.3504 82.0358 -28.7721 82.0358 23.5227 5.04914 -28.7721 5.04914 5.99202 GPRESSAVG: 42335000 -18.8082 80.7533 -28.9826 80.5056 24.0737 6.49768 -28.5777 4.78456 8.55335 TIMING: 42335000 CPU: 10533.5, 0.00921474/step Wall: 10533.5, 0.00921474/step, 19.6197 hours remaining, 3695.937500 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: 42335000 1814.2446 10274.9294 6938.2339 80.4476 -67735.1193 -656.5698 0.0000 0.0000 21934.0607 -27349.7729 309.9613 -49283.8336 -27176.7650 309.5302 251.3456 262.5358 310501.0383 3.7214 4.6063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42335000 PRESSURE: 42335500 263.096 310.885 169.847 310.885 -703.316 -81.2015 169.847 -81.2015 -240.905 GPRESSURE: 42335500 305.575 75.3218 62.2659 124.75 -629.997 33.7639 343.899 114.07 -309.734 PRESSAVG: 42335500 -31.072 -45.1487 -47.5119 -45.1487 -31.4697 -29.5984 -47.5119 -29.5984 -33.8605 GPRESSAVG: 42335500 -29.3634 -45.8449 -47.1478 -46.1713 -31.5477 -31.6965 -45.9822 -28.334 -35.6736 TIMING: 42335500 CPU: 10538.1, 0.00902995/step Wall: 10538.1, 0.00902995/step, 19.225 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42335500 1831.9760 10198.9152 6898.9750 74.0017 -67865.7359 -648.6753 0.0000 0.0000 22150.7454 -27359.7980 313.0234 -49510.5434 -27185.7817 309.1682 -227.0415 -211.3853 310266.3010 -32.1340 -32.1949 PRESSURE: 42336000 233.275 -70.5837 101.993 -70.5837 -202.985 236.447 101.993 236.447 55.1259 GPRESSURE: 42336000 268.292 -173.224 163.15 -141.528 -200.69 323.689 -168.423 136.491 25.9289 PRESSAVG: 42336000 52.1639 -42.6906 -22.2438 -42.6906 -38.5333 40.0668 -22.2438 40.0668 15.4086 GPRESSAVG: 42336000 53.0514 -44.1659 -20.7314 -42.5963 -40.2909 41.8343 -23.2826 40.6881 15.189 TIMING: 42336000 CPU: 10542.6, 0.00901011/step Wall: 10542.6, 0.00901011/step, 19.1815 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42336000 1949.8328 10317.9412 6905.0415 84.7422 -67620.1130 -692.9464 0.0000 0.0000 21761.4624 -27294.0394 307.5222 -49055.5018 -27118.8281 310.2401 28.4719 31.1769 310879.0788 9.6797 9.3165 PRESSURE: 42336500 198.689 -138.29 -329.809 -138.29 302.339 175.418 -329.809 175.418 307.308 GPRESSURE: 42336500 309.335 -49.0249 -307.901 -149.102 294.824 120.318 -212.188 368.601 181.783 PRESSAVG: 42336500 58.015 -11.5871 49.3446 -11.5871 -48.555 88.2396 49.3446 88.2396 -24.5784 GPRESSAVG: 42336500 58.1839 -12.3656 49.9556 -13.0827 -45.2426 89.3701 48.4622 85.205 -26.4848 TIMING: 42336500 CPU: 10547, 0.00891682/step Wall: 10547, 0.00891682/step, 18.9817 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42336500 1855.6776 10492.6745 6870.8317 80.0900 -67847.1614 -580.5919 0.0000 0.0000 22007.8212 -27120.6584 311.0036 -49128.4795 -26956.5024 310.7267 269.4453 261.9806 311013.4593 -5.0394 -4.5145 LDB: ============= START OF LOAD BALANCING ============== 10549 LDB: ============== END OF LOAD BALANCING =============== 10549 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10549 LDB: ============= START OF LOAD BALANCING ============== 10549.3 LDB: Largest compute 2505 load 0.037531 is 12.4% of average load 0.301467 LDB: Average compute 0.011349 is 3.8% of average load 0.301467 LDB: TIME 10549.3 LOAD: AVG 0.301467 MAX 0.331483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10549.3 LOAD: AVG 0.301467 MAX 0.331483 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10549.3 LOAD: AVG 0.301467 MAX 0.319176 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10549.3 LDB: =============== DONE WITH MIGRATION ================ 10549.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42337000 469.706 -18.3108 -279.712 -18.3108 -373.254 211.601 -279.712 211.601 604.054 GPRESSURE: 42337000 365.131 -153.894 -267.344 -135.042 -250.094 284.125 -150.643 173.481 604.166 PRESSAVG: 42337000 41.2155 -5.46326 20.2428 -5.46326 -44.3298 2.28885 20.2428 2.28885 8.77688 GPRESSAVG: 42337000 40.9786 -4.71392 20.3883 -6.44208 -45.6079 4.4317 23.2005 1.6155 8.73127 TIMING: 42337000 CPU: 10551.5, 0.0090141/step Wall: 10551.5, 0.0090141/step, 19.1875 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42337000 1847.2275 10388.5609 6921.3304 82.5066 -68062.8159 -526.5749 0.0000 0.0000 21922.9801 -27426.7852 309.8047 -49349.7653 -27256.0242 310.9636 233.5021 239.7341 309561.8035 1.8875 1.3673 PRESSURE: 42337500 754.867 48.9863 98.0641 48.9863 -292.959 243.487 98.0641 243.487 758.582 GPRESSURE: 42337500 684.602 188.411 135.333 -84.5875 -70.5355 260.736 237.662 342.388 654.06 PRESSAVG: 42337500 31.3314 5.20535 24.2469 5.20535 -31.2511 97.9873 24.2469 97.9873 -0.867689 GPRESSAVG: 42337500 32.8205 5.59792 22.7658 3.98048 -30.8505 98.8522 22.0586 100.937 -1.36347 TIMING: 42337500 CPU: 10556, 0.00897926/step Wall: 10556, 0.00897926/step, 19.1121 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42337500 1833.0699 10346.8231 6856.3707 73.4891 -67739.7018 -706.8019 0.0000 0.0000 21983.7444 -27353.0064 310.6634 -49336.7509 -27180.6337 310.3854 406.8298 422.7090 309396.4434 -0.2625 0.2022 PRESSURE: 42338000 16.1579 53.7619 285.961 53.7619 -344.22 336.646 285.961 336.646 -647.644 GPRESSURE: 42338000 34.3859 -12.2399 252.189 -30.9539 -317.109 360.558 180.634 253.314 -681.403 PRESSAVG: 42338000 14.4727 -48.8555 20.3363 -48.8555 -23.3717 83.1668 20.3363 83.1668 17.4538 GPRESSAVG: 42338000 14.4274 -48.2438 20.3464 -50.0477 -22.3071 82.6341 21.228 82.785 17.1426 TIMING: 42338000 CPU: 10560.5, 0.00900054/step Wall: 10560.5, 0.00900054/step, 19.1561 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42338000 1872.6305 10294.5783 6893.4932 85.1867 -67552.4519 -705.0874 0.0000 0.0000 21764.8245 -27346.8262 307.5697 -49111.6507 -27179.6962 310.9358 -325.2355 -321.3752 310018.6143 2.8516 3.0877 LDB: ============= START OF LOAD BALANCING ============== 10563.4 LDB: ============== END OF LOAD BALANCING =============== 10563.4 LDB: =============== DONE WITH MIGRATION ================ 10563.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10563.7 LDB: Largest compute 90 load 0.035813 is 11.9% of average load 0.300979 LDB: Average compute 0.011345 is 3.8% of average load 0.300979 LDB: TIME 10563.7 LOAD: AVG 0.300979 MAX 0.330056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10563.7 LOAD: AVG 0.300979 MAX 0.330056 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10563.7 LOAD: AVG 0.300979 MAX 0.318181 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10563.7 LDB: =============== DONE WITH MIGRATION ================ 10563.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42338500 -540.986 146.331 -254.768 146.331 -123.686 -244.271 -254.768 -244.271 -426.471 GPRESSURE: 42338500 -653.794 180.667 -199.821 189.863 -175.398 -114.23 -471.504 -120.296 -236.793 PRESSAVG: 42338500 -43.5084 17.1701 14.6181 17.1701 34.0114 100.627 14.6181 100.627 -29.8079 GPRESSAVG: 42338500 -45.2593 16.1928 13.4155 16.2743 32.5323 100.363 15.5011 100.865 -30.6713 TIMING: 42338500 CPU: 10565, 0.00900018/step Wall: 10565, 0.00900018/step, 19.1541 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42338500 1872.7968 10229.7627 6804.1140 73.7544 -67551.8271 -778.2063 0.0000 0.0000 22131.1519 -27218.4536 312.7465 -49349.6054 -27045.5392 311.3113 -363.7144 -355.3283 310648.2291 -13.1016 -14.4661 PRESSURE: 42339000 12.9203 -339.568 132.649 -339.568 -31.4141 336.397 132.649 336.397 -545.105 GPRESSURE: 42339000 11.8152 -336.9 291.404 -428.841 -80.6539 536.918 201.632 239.536 -473.538 PRESSAVG: 42339000 0.123641 -24.192 -62.7763 -24.192 -13.2895 41.103 -62.7763 41.103 5.64945 GPRESSAVG: 42339000 -0.981277 -23.5493 -63.048 -23.5646 -12.4118 41.2271 -65.5731 41.409 4.93471 TIMING: 42339000 CPU: 10569.5, 0.00894729/step Wall: 10569.5, 0.00894729/step, 19.0403 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42339000 1846.5549 10416.7218 6827.7570 93.9326 -67433.8505 -863.2669 0.0000 0.0000 22081.8524 -27030.2987 312.0498 -49112.1511 -26858.0485 311.2062 -187.8664 -180.7922 310349.3242 -2.5055 -2.8195 PRESSURE: 42339500 204.246 -23.6784 30.4831 -23.6784 222.468 -227.332 30.4831 -227.332 -182.285 GPRESSURE: 42339500 239.601 -242.755 1.39851 -160.665 271.855 -167.246 -2.47839 -308.651 -236.321 PRESSAVG: 42339500 -1.90678 -1.62429 44.8884 -1.62429 30.3864 -33.513 44.8884 -33.513 13.8811 GPRESSAVG: 42339500 -1.88764 -3.30428 43.4415 -2.7294 31.0177 -33.3182 47.225 -32.5625 13.7343 TIMING: 42339500 CPU: 10574, 0.00896115/step Wall: 10574, 0.00896114/step, 19.0686 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42339500 1834.8738 10510.2626 6870.5398 87.3689 -67623.1021 -647.6728 0.0000 0.0000 22142.4955 -26825.2343 312.9068 -48967.7298 -26657.1585 312.1193 81.4762 91.7117 308794.6691 14.1203 14.2881 LDB: ============= START OF LOAD BALANCING ============== 10577.7 LDB: ============== END OF LOAD BALANCING =============== 10577.7 LDB: =============== DONE WITH MIGRATION ================ 10577.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10578.1 LDB: Largest compute 124 load 0.036206 is 12.0% of average load 0.301552 LDB: Average compute 0.011354 is 3.8% of average load 0.301552 LDB: TIME 10578.1 LOAD: AVG 0.301552 MAX 0.326283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10578.1 LOAD: AVG 0.301552 MAX 0.326283 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10578.1 LOAD: AVG 0.301552 MAX 0.319241 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10578.1 LDB: =============== DONE WITH MIGRATION ================ 10578.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42340000 WRITING COORDINATES TO RESTART FILE AT STEP 42340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42340000 -381.88 158.221 -182.854 158.221 -1003.46 94.7611 -182.854 94.7611 -371.4 GPRESSURE: 42340000 -476.36 86.2789 -158.479 258.975 -820.252 66.8007 -279.774 -64.5192 -434.371 PRESSAVG: 42340000 -11.5058 41.3174 -3.87535 41.3174 -5.67206 22.9471 -3.87535 22.9471 -8.69767 GPRESSAVG: 42340000 -10.9243 42.6842 -4.64498 39.6194 -5.22332 22.7223 -6.20013 22.3001 -9.39525 TIMING: 42340000 CPU: 10578.5, 0.00906264/step Wall: 10578.5, 0.00906264/step, 19.2833 hours remaining, 3695.937500 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: 42340000 1895.0055 10339.3460 6850.4529 88.1890 -67897.5989 -696.7908 0.0000 0.0000 22121.6092 -27299.7871 312.6116 -49421.3962 -27123.7564 311.7460 -585.5799 -576.9943 310112.4654 -8.6252 -8.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42340000 PRESSURE: 42340500 118.494 -160.961 262.156 -160.961 -77.9188 -232.599 262.156 -232.599 55.0241 GPRESSURE: 42340500 117.382 -137.934 290.25 -244.06 106.556 -296.028 180.923 -397.288 -72.9409 PRESSAVG: 42340500 -78.5865 -9.32137 2.14607 -9.32137 22.1537 27.2779 2.14607 27.2779 34.9212 GPRESSAVG: 42340500 -79.1614 -8.28597 1.64902 -9.11727 24.1021 27.8045 3.43629 25.5619 35.0653 TIMING: 42340500 CPU: 10583, 0.0089595/step Wall: 10583, 0.0089595/step, 19.0626 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42340500 1844.1668 10298.1688 6844.3504 78.6602 -67727.7509 -695.3349 0.0000 0.0000 21894.9761 -27462.7634 309.4090 -49357.7396 -27285.7970 309.9495 31.8665 50.3322 310525.1348 -7.1706 -6.6647 PRESSURE: 42341000 355.321 460.593 -231.789 460.593 -302.791 -75.2459 -231.789 -75.2459 -108.307 GPRESSURE: 42341000 178.597 233.866 -99.7699 227.684 -77.7969 -26.0144 -138.489 -302.237 -166.193 PRESSAVG: 42341000 49.1588 -35.4826 -11.579 -35.4826 9.54048 65.6467 -11.579 65.6467 22.9545 GPRESSAVG: 42341000 49.0056 -36.9773 -11.4747 -35.3958 9.22684 65.8517 -11.1477 64.4289 23.5751 TIMING: 42341000 CPU: 10587.5, 0.00897144/step Wall: 10587.5, 0.00897144/step, 19.0867 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42341000 1876.4645 10372.2581 6859.2784 89.0100 -67846.4984 -682.4266 0.0000 0.0000 21924.4754 -27407.4385 309.8258 -49331.9139 -27239.4292 309.7622 -18.5926 -21.7977 310624.4902 27.2179 27.2692 LDB: ============= START OF LOAD BALANCING ============== 10592.1 LDB: ============== END OF LOAD BALANCING =============== 10592.1 LDB: =============== DONE WITH MIGRATION ================ 10592.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10592.5 LDB: Largest compute 98 load 0.036905 is 12.2% of average load 0.302638 LDB: Average compute 0.011365 is 3.8% of average load 0.302638 LDB: TIME 10592.5 LOAD: AVG 0.302638 MAX 0.325979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10592.5 LOAD: AVG 0.302638 MAX 0.325979 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10592.5 LOAD: AVG 0.302638 MAX 0.320711 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10592.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10592.5 PRESSURE: 42341500 254.311 -112.719 249.81 -112.719 368.839 -54.8725 249.81 -54.8725 -37.3852 GPRESSURE: 42341500 270.729 -115.906 385.527 -77.044 379.305 -13.3652 336.273 89.3482 17.0662 PRESSAVG: 42341500 -11.1516 15.9322 11.5272 15.9322 -31.0305 -16.7962 11.5272 -16.7962 -2.36626 GPRESSAVG: 42341500 -12.054 18.0108 11.6464 14.2448 -31.3315 -18.776 10.5912 -16.9189 -3.14527 TIMING: 42341500 CPU: 10592, 0.00900753/step Wall: 10592, 0.00900753/step, 19.1623 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42341500 1842.6092 10238.2575 6813.8658 79.7424 -67808.6739 -542.3347 0.0000 0.0000 21950.4887 -27426.0449 310.1934 -49376.5337 -27247.1835 308.7293 195.2550 222.3669 310193.0375 -14.8495 -15.5103 PRESSURE: 42342000 626.516 159.696 -320.582 159.696 68.3265 -158.343 -320.582 -158.343 400.29 GPRESSURE: 42342000 536.42 188.032 -311.214 0.583977 305.651 -27.5747 -343.038 -253.411 293.47 PRESSAVG: 42342000 -28.4378 32.9592 -42.0487 32.9592 36.2007 30.4336 -42.0487 30.4336 7.80965 GPRESSAVG: 42342000 -26.6639 32.3862 -42.0408 33.2042 35.159 31.383 -44.7978 29.8358 8.27331 TIMING: 42342000 CPU: 10596.5, 0.00895746/step Wall: 10596.5, 0.00895746/step, 19.0545 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42342000 1866.0286 10269.5792 6825.1303 82.0821 -67781.5517 -643.2473 0.0000 0.0000 22018.6601 -27363.3186 311.1568 -49381.9787 -27190.8493 309.3392 365.0441 378.5136 310469.8310 5.1909 5.5895 PRESSURE: 42342500 -608.008 62.8296 -258.37 62.8296 194.957 180.75 -258.37 180.75 212.567 GPRESSURE: 42342500 -459.711 105.133 92.7816 21.9885 226.004 101.77 -258.626 265.791 152.773 PRESSAVG: 42342500 -5.34726 -5.07561 5.21923 -5.07561 2.99003 6.94134 5.21923 6.94134 -22.5562 GPRESSAVG: 42342500 -7.76213 -4.7826 5.30689 -3.30697 5.28033 6.82168 5.99483 6.22004 -23.21 TIMING: 42342500 CPU: 10600.9, 0.00895571/step Wall: 10600.9, 0.00895571/step, 19.0495 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42342500 1853.7176 10326.4885 6850.7772 86.9557 -67560.8801 -656.9611 0.0000 0.0000 21661.8413 -27438.0610 306.1144 -49099.9023 -27268.5152 308.4757 -66.8278 -26.9778 309757.2091 -8.3045 -8.5639 LDB: ============= START OF LOAD BALANCING ============== 10606.5 LDB: ============== END OF LOAD BALANCING =============== 10606.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10606.5 LDB: ============= START OF LOAD BALANCING ============== 10606.8 LDB: Largest compute 110 load 0.036674 is 12.1% of average load 0.302197 LDB: Average compute 0.011371 is 3.8% of average load 0.302197 LDB: TIME 10606.8 LOAD: AVG 0.302197 MAX 0.331447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10606.8 LOAD: AVG 0.302197 MAX 0.331447 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10606.9 LOAD: AVG 0.302197 MAX 0.320255 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10606.9 LDB: =============== DONE WITH MIGRATION ================ 10606.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42343000 599.792 -52.7893 62.7813 -52.7893 -532.701 32.1149 62.7813 32.1149 192.851 GPRESSURE: 42343000 449.631 -91.93 14.094 48.1747 -315.225 -10.4694 75.7209 126.206 181.12 PRESSAVG: 42343000 70.6165 60.7198 -53.4941 60.7198 -75.7101 -14.6111 -53.4941 -14.6111 -11.9189 GPRESSAVG: 42343000 70.3169 61.8392 -57.0985 61.403 -75.3 -12.416 -53.9806 -13.6666 -10.9984 TIMING: 42343000 CPU: 10605.4, 0.00903345/step Wall: 10605.4, 0.00903345/step, 19.2136 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42343000 1948.7698 10337.8530 6825.6298 79.1545 -67783.0421 -551.4133 0.0000 0.0000 21882.3787 -27260.6696 309.2309 -49143.0483 -27088.2367 309.1824 86.6474 105.1751 310310.3194 -5.6708 -5.3272 PRESSURE: 42343500 -206.059 69.7152 -272.801 69.7152 -677.52 -468.618 -272.801 -468.618 305.65 GPRESSURE: 42343500 -173.36 83.4439 -266.726 -37.545 -599.67 -342.242 -222.986 -386.898 249.741 PRESSAVG: 42343500 74.8573 70.4439 -0.629464 70.4439 -58.6999 18.7356 -0.629464 18.7356 -10.9414 GPRESSAVG: 42343500 75.2223 68.4185 -0.00179148 73.0733 -57.6413 17.6719 -1.57967 16.9462 -12.5133 TIMING: 42343500 CPU: 10609.9, 0.00897658/step Wall: 10609.9, 0.00897658/step, 19.0914 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42343500 1848.9855 10388.0852 6902.6637 76.3730 -67899.8053 -742.2372 0.0000 0.0000 21872.7201 -27553.2150 309.0945 -49425.9352 -27381.1614 309.9142 -192.6428 -174.4298 309702.1498 1.7387 1.6893 PRESSURE: 42344000 -378.23 -124.673 -181.213 -124.673 524.081 -407.763 -181.213 -407.763 245.643 GPRESSURE: 42344000 -191.559 -116.97 -241.99 -227.045 417.553 -299.978 -343.55 -376.947 195.229 PRESSAVG: 42344000 -31.2232 29.4975 -24.2598 29.4975 3.81926 -82.7945 -24.2598 -82.7945 3.615 GPRESSAVG: 42344000 -30.1897 32.7796 -23.2256 30.0736 3.4591 -81.7894 -26.0271 -82.7005 3.08507 TIMING: 42344000 CPU: 10614.4, 0.00901675/step Wall: 10614.4, 0.00901675/step, 19.1756 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42344000 1894.8388 10352.1200 6942.2324 70.0925 -67898.3406 -690.5341 0.0000 0.0000 22020.2614 -27309.3295 311.1794 -49329.5909 -27140.1916 309.4949 130.4980 140.4077 310000.1271 -7.9297 -7.8819 PRESSURE: 42344500 -283.076 -75.125 -317.782 -75.125 404.982 62.6851 -317.782 62.6851 476.98 GPRESSURE: 42344500 -145.093 92.1026 -267.541 14.3457 233.8 123.752 -317.534 19.2858 500.572 PRESSAVG: 42344500 13.1417 26.9257 -7.99135 26.9257 6.50771 -5.14062 -7.99135 -5.14062 24.275 GPRESSAVG: 42344500 11.8733 26.6436 -8.59449 26.0808 5.34847 -5.04007 -5.42563 -2.85357 23.9926 TIMING: 42344500 CPU: 10618.9, 0.00897863/step Wall: 10618.9, 0.00897862/step, 19.0933 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42344500 1860.5833 10392.9998 6906.5014 92.0130 -67886.6577 -584.5063 0.0000 0.0000 21960.0282 -27259.0383 310.3282 -49219.0665 -27091.5089 310.2808 199.6284 196.4263 310265.4758 14.6415 13.7381 LDB: ============= START OF LOAD BALANCING ============== 10620.9 LDB: ============== END OF LOAD BALANCING =============== 10620.9 LDB: =============== DONE WITH MIGRATION ================ 10620.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10621.2 LDB: Largest compute 2520 load 0.037532 is 12.4% of average load 0.303239 LDB: Average compute 0.011383 is 3.8% of average load 0.303239 LDB: TIME 10621.2 LOAD: AVG 0.303239 MAX 0.326403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10621.3 LOAD: AVG 0.303239 MAX 0.326403 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10621.3 LOAD: AVG 0.303239 MAX 0.321033 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10621.3 LDB: =============== DONE WITH MIGRATION ================ 10621.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42345000 WRITING COORDINATES TO RESTART FILE AT STEP 42345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42345000 -303.908 253.555 136.101 253.555 61.2558 133.636 136.101 133.636 83.5051 GPRESSURE: 42345000 -300.188 175.786 223.949 199.982 155.766 107.585 140.29 -108.849 74.3517 PRESSAVG: 42345000 19.0218 -9.02087 -17.5908 -9.02087 -7.45783 3.81015 -17.5908 3.81015 10.1819 GPRESSAVG: 42345000 21.4021 -7.43593 -16.2341 -8.38767 -8.76792 3.80867 -19.1427 2.83275 9.53998 TIMING: 42345000 CPU: 10623.5, 0.00905398/step Wall: 10623.5, 0.00905398/step, 19.2523 hours remaining, 3695.937500 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: 42345000 1861.9836 10430.9600 6877.5395 81.2411 -67824.7792 -495.5378 0.0000 0.0000 21892.2336 -27176.3593 309.3702 -49068.5929 -27011.2921 311.3854 -53.0490 -23.3567 309656.8763 7.2486 7.3914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42345000 PRESSURE: 42345500 -166.234 367.095 -334.449 367.095 -421.608 260.53 -334.449 260.53 225.985 GPRESSURE: 42345500 -218.183 443.893 -198.757 1.47379 -349.899 241.387 -312.804 345.662 264.644 PRESSAVG: 42345500 16.1002 -16.1479 14.4497 -16.1479 -1.97966 -29.9522 14.4497 -29.9522 -0.318289 GPRESSAVG: 42345500 17.6798 -17.1526 15.7554 -16.8448 -0.264922 -30.5331 14.2105 -29.3839 -0.287602 TIMING: 42345500 CPU: 10628, 0.00902601/step Wall: 10628, 0.00902601/step, 19.1915 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42345500 1814.1279 10406.8015 6851.3755 81.7257 -67578.0774 -727.4346 0.0000 0.0000 21961.0566 -27190.4249 310.3428 -49151.4815 -27022.0928 311.6051 -120.6189 -101.1460 311221.9997 4.6008 5.7091 PRESSURE: 42346000 625.375 -359.867 -344.222 -359.867 311.818 -130.118 -344.222 -130.118 -446.613 GPRESSURE: 42346000 587.07 -294.472 -405.715 -168.652 247.889 -298.622 -60.0997 -187.385 -296.895 PRESSAVG: 42346000 -9.1626 19.0303 -68.5521 19.0303 1.27117 -12.2155 -68.5521 -12.2155 -11.1335 GPRESSAVG: 42346000 -8.88156 20.9904 -68.039 17.7308 -1.93592 -13.5823 -70.5941 -12.4228 -10.1088 TIMING: 42346000 CPU: 10632.5, 0.00895512/step Wall: 10632.5, 0.00895512/step, 19.0396 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42346000 1816.4679 10348.0141 6840.2412 77.5841 -67673.2911 -619.2994 0.0000 0.0000 22075.3196 -27134.9636 311.9575 -49210.2832 -26960.5803 310.9709 163.5268 179.3549 312096.6618 -6.3417 -6.9754 LDB: ============= START OF LOAD BALANCING ============== 10635.3 LDB: ============== END OF LOAD BALANCING =============== 10635.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10635.3 LDB: ============= START OF LOAD BALANCING ============== 10635.7 LDB: Largest compute 104 load 0.037466 is 12.4% of average load 0.301102 LDB: Average compute 0.011357 is 3.8% of average load 0.301102 LDB: TIME 10635.7 LOAD: AVG 0.301102 MAX 0.324155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10635.7 LOAD: AVG 0.301102 MAX 0.324155 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10635.7 LOAD: AVG 0.301102 MAX 0.319141 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10635.7 LDB: =============== DONE WITH MIGRATION ================ 10635.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42346500 437.519 -189.544 -112.111 -189.544 469.297 -273.087 -112.111 -273.087 312.585 GPRESSURE: 42346500 201.602 -317.893 -111.5 -237.487 707.624 -255.937 61.044 -209.302 374.334 PRESSAVG: 42346500 48.7462 -11.8957 -88.58 -11.8957 -41.4564 -19.6695 -88.58 -19.6695 -46.4284 GPRESSAVG: 42346500 46.5549 -13.4898 -88.421 -9.61681 -41.0484 -18.3253 -88.1451 -20.5802 -45.2149 TIMING: 42346500 CPU: 10636.9, 0.00897555/step Wall: 10636.9, 0.00897555/step, 19.0818 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42346500 1797.1142 10313.9234 6822.0187 81.3141 -67829.6323 -724.2785 0.0000 0.0000 21994.7592 -27544.7812 310.8190 -49539.5404 -27371.2076 310.1691 406.4671 427.8533 309778.5617 -13.0462 -13.2361 PRESSURE: 42347000 -597.761 -319.318 -11.1362 -319.318 117.849 1.81524 -11.1362 1.81524 -433.876 GPRESSURE: 42347000 -500.82 -180.832 33.8332 -585.971 -177.551 -35.385 154.044 -74.5935 -230.538 PRESSAVG: 42347000 27.3886 50.4229 -55.6753 50.4229 -7.37561 -33.519 -55.6753 -33.519 -27.5999 GPRESSAVG: 42347000 27.081 51.165 -56.7318 50.2254 -7.64125 -36.6651 -56.9794 -31.0187 -27.4392 TIMING: 42347000 CPU: 10641.4, 0.00898901/step Wall: 10641.4, 0.00898901/step, 19.1091 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42347000 1866.0968 10297.8492 6825.5848 84.8304 -67872.6565 -654.7666 0.0000 0.0000 21885.3822 -27567.6797 309.2734 -49453.0619 -27394.6861 309.6288 -304.5962 -302.9700 311990.3292 -2.5290 -2.6665 PRESSURE: 42347500 -221.812 -127.86 -7.81967 -127.86 181.221 94.8966 -7.81967 94.8966 -278.514 GPRESSURE: 42347500 -153.966 -63.8522 48.1013 -83.5156 210.812 72.1222 57.2844 347.787 -332.453 PRESSAVG: 42347500 -98.9493 17.6716 -85.3768 17.6716 83.0234 -9.9164 -85.3768 -9.9164 -20.2153 GPRESSAVG: 42347500 -99.3742 17.4846 -85.7644 16.0498 85.3643 -10.1649 -85.4512 -10.962 -20.5922 TIMING: 42347500 CPU: 10645.9, 0.00896924/step Wall: 10645.9, 0.00896924/step, 19.0659 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42347500 1868.5814 10311.3074 6901.9975 80.8854 -67933.5807 -689.2891 0.0000 0.0000 21959.6126 -27500.4855 310.3224 -49460.0981 -27334.3679 308.7427 -106.3681 -91.8689 309739.3812 -12.0470 -11.5340 LDB: ============= START OF LOAD BALANCING ============== 10649.7 LDB: ============== END OF LOAD BALANCING =============== 10649.7 LDB: =============== DONE WITH MIGRATION ================ 10649.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10650 LDB: Largest compute 2520 load 0.037769 is 12.5% of average load 0.302312 LDB: Average compute 0.011355 is 3.8% of average load 0.302312 LDB: TIME 10650 LOAD: AVG 0.302312 MAX 0.342636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10650 LOAD: AVG 0.302312 MAX 0.342636 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10650 LOAD: AVG 0.302312 MAX 0.31983 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10650 LDB: =============== DONE WITH MIGRATION ================ 10650 Info: useSync: 1 useProxySync: 0 PRESSURE: 42348000 -697.146 118.982 -37.8939 118.982 -63.455 -103.165 -37.8939 -103.165 -426.645 GPRESSURE: 42348000 -627.219 -32.9954 21.2024 -89.1938 -138.579 36.6602 -13.0191 -21.5675 -397.84 PRESSAVG: 42348000 -88.4291 -39.4671 -59.7204 -39.4671 51.8893 -8.59805 -59.7204 -8.59805 -14.0407 GPRESSAVG: 42348000 -87.5333 -39.3966 -60.8493 -39.6625 50.4667 -9.72634 -60.5507 -7.60122 -12.206 TIMING: 42348000 CPU: 10650.4, 0.00901159/step Wall: 10650.4, 0.00901159/step, 19.1546 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42348000 1809.5014 10195.9487 6882.7097 83.7728 -67655.6576 -635.3079 0.0000 0.0000 21759.2201 -27559.8128 307.4905 -49319.0329 -27396.3424 308.6656 -395.7489 -387.8793 311417.3689 -16.8602 -16.4242 PRESSURE: 42348500 423.945 464.182 82.5289 464.182 -151.496 -155.022 82.5289 -155.022 -290.438 GPRESSURE: 42348500 114.528 259.011 85.2855 405.425 71.2053 -51.5975 22.6416 -38.775 -136.534 PRESSAVG: 42348500 -40.1555 51.8079 -29.5071 51.8079 46.4148 59.6692 -29.5071 59.6692 -11.3508 GPRESSAVG: 42348500 -39.7557 52.018 -28.6118 54.5249 45.6441 58.0264 -28.883 59.6733 -10.5475 TIMING: 42348500 CPU: 10654.9, 0.00897203/step Wall: 10654.9, 0.00897203/step, 19.0693 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42348500 1865.0175 10326.5511 6921.6400 73.1848 -67473.6457 -845.1950 0.0000 0.0000 22022.5566 -27109.8908 311.2119 -49132.4474 -26944.1997 309.5054 -5.9962 16.3999 310499.9886 -1.6972 -1.5530 PRESSURE: 42349000 111.702 13.7049 788.486 13.7049 -332.813 247.381 788.486 247.381 -335.629 GPRESSURE: 42349000 165.702 -18.6612 736.622 1.30645 -411.345 112.312 679.547 229.764 -230.281 PRESSAVG: 42349000 66.4485 45.154 16.5239 45.154 14.5632 20.2033 16.5239 20.2033 -11.0008 GPRESSAVG: 42349000 68.9635 44.9842 15.6227 44.9702 14.4763 24.1279 16.5584 18.1718 -11.8619 TIMING: 42349000 CPU: 10659.4, 0.00893093/step Wall: 10659.4, 0.00893093/step, 18.9807 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42349000 1898.8511 10376.6432 6883.3383 79.6774 -67524.9882 -695.2525 0.0000 0.0000 21916.1753 -27065.5554 309.7085 -48981.7307 -26895.3543 311.2442 -185.5800 -158.6410 311534.8821 23.3369 23.8593 LDB: ============= START OF LOAD BALANCING ============== 10664 LDB: ============== END OF LOAD BALANCING =============== 10664 LDB: =============== DONE WITH MIGRATION ================ 10664 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10664.4 LDB: Largest compute 104 load 0.039777 is 13.2% of average load 0.301764 LDB: Average compute 0.011349 is 3.8% of average load 0.301764 LDB: TIME 10664.4 LOAD: AVG 0.301764 MAX 0.325198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10664.4 LOAD: AVG 0.301764 MAX 0.325198 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10664.4 LOAD: AVG 0.301764 MAX 0.319339 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10664.4 LDB: =============== DONE WITH MIGRATION ================ 10664.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42349500 -181.018 -304.975 61.7319 -304.975 582.365 -65.2224 61.7319 -65.2224 543.484 GPRESSURE: 42349500 -7.3677 -306.583 30.7649 -223.224 444.45 163.839 162.463 -36.038 532.593 PRESSAVG: 42349500 -48.8947 -1.22529 -21.1177 -1.22529 32.3892 53.9089 -21.1177 53.9089 7.81118 GPRESSAVG: 42349500 -47.8524 -0.176303 -20.2598 -0.492097 32.2873 55.9347 -23.3011 53.7899 8.98898 TIMING: 42349500 CPU: 10663.9, 0.00899132/step Wall: 10663.9, 0.00899132/step, 19.1078 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42349500 1864.5855 10257.9446 6856.3731 88.7245 -67662.4921 -562.2078 0.0000 0.0000 22042.7646 -27114.3077 311.4974 -49157.0723 -26943.0633 310.8968 314.9436 323.2251 311265.7775 -2.8981 -2.1921 WRITING COORDINATES TO DCD FILE AT STEP 42350000 WRITING COORDINATES TO RESTART FILE AT STEP 42350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42350000 -40.7502 30.6733 126.273 30.6733 310.105 -146.611 126.273 -146.611 70.4838 GPRESSURE: 42350000 11.8504 -27.5961 -30.4022 -128.299 377.129 -15.2282 158.465 -136.258 142.102 PRESSAVG: 42350000 10.2019 51.6245 -16.9789 51.6245 28.2893 30.3015 -16.9789 30.3015 37.6314 GPRESSAVG: 42350000 9.22436 50.9962 -18.4959 51.2636 27.0525 29.4557 -16.5753 29.2403 36.8123 TIMING: 42350000 CPU: 10668.4, 0.00901844/step Wall: 10668.4, 0.00901844/step, 19.1642 hours remaining, 3695.937500 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: 42350000 1882.4179 10382.8466 6924.9564 78.1469 -67466.1850 -701.1616 0.0000 0.0000 22065.0459 -26833.9329 311.8123 -48898.9788 -26663.1016 311.1362 113.2795 177.0271 310659.7921 25.3742 24.3631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42350000 PRESSURE: 42350500 235.004 505.73 171.483 505.73 -98.746 -341.63 171.483 -341.63 447.264 GPRESSURE: 42350500 220.087 396.35 157.538 328.741 -34.8669 -350.306 11.2861 -240.565 351.227 PRESSAVG: 42350500 -2.19928 34.8312 43.4419 34.8312 68.9633 29.1856 43.4419 29.1856 27.0386 GPRESSAVG: 42350500 -2.90896 33.2862 42.7504 37.3775 69.8502 27.3075 40.5266 29.3751 25.9151 TIMING: 42350500 CPU: 10672.9, 0.00896597/step Wall: 10672.9, 0.00896597/step, 19.0514 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42350500 1799.7233 10350.5097 6871.7419 88.8924 -67522.8969 -579.3119 0.0000 0.0000 21885.8872 -27105.4542 309.2805 -48991.3414 -26943.1103 311.2492 194.5072 178.8156 310257.3098 31.2675 30.9521 LDB: ============= START OF LOAD BALANCING ============== 10678.4 LDB: ============== END OF LOAD BALANCING =============== 10678.4 LDB: =============== DONE WITH MIGRATION ================ 10678.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10678.8 LDB: Largest compute 2776 load 0.038446 is 12.8% of average load 0.301128 LDB: Average compute 0.011333 is 3.8% of average load 0.301128 LDB: TIME 10678.8 LOAD: AVG 0.301128 MAX 0.33662 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10678.8 LOAD: AVG 0.301128 MAX 0.33662 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10678.8 LOAD: AVG 0.301128 MAX 0.318934 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10678.8 LDB: =============== DONE WITH MIGRATION ================ 10678.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42351000 -191.833 -61.5659 428.467 -61.5659 -232.769 -295.628 428.467 -295.628 931.842 GPRESSURE: 42351000 -114.82 34.0898 408.247 -233.56 -140.236 -86.0853 367.075 -325.542 797.191 PRESSAVG: 42351000 48.0181 71.486 -15.79 71.486 -26.5881 11.2407 -15.79 11.2407 42.3107 GPRESSAVG: 42351000 47.9174 72.6685 -12.8553 70.9376 -28.5975 10.9076 -17.403 10.2994 41.5864 TIMING: 42351000 CPU: 10677.4, 0.00901419/step Wall: 10677.4, 0.00901419/step, 19.1526 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42351000 1861.3144 10327.7698 6830.8306 75.4421 -67901.1358 -436.9143 0.0000 0.0000 21939.5576 -27303.1356 310.0390 -49242.6931 -27132.7632 309.9547 169.0797 180.7115 310994.4756 21.2469 20.3021 PRESSURE: 42351500 -172.792 64.1613 -19.5766 64.1613 -20.1045 185.78 -19.5766 185.78 282.16 GPRESSURE: 42351500 -35.2476 9.00945 -85.9065 98.9369 130.113 263.876 44.6719 105.518 45.2047 PRESSAVG: 42351500 27.4752 78.2575 34.4285 78.2575 -54.9516 50.3891 34.4285 50.3891 25.3031 GPRESSAVG: 42351500 27.5011 77.4479 36.1483 78.0303 -56.4056 49.3911 33.0548 49.9544 24.7078 TIMING: 42351500 CPU: 10681.8, 0.00893774/step Wall: 10681.8, 0.00893774/step, 18.989 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42351500 1843.9706 10455.9385 6849.6260 78.6343 -67877.8934 -423.5481 0.0000 0.0000 21957.0357 -27116.2364 310.2860 -49073.2721 -26939.9859 311.1840 29.7545 46.6901 312692.9107 -0.7244 -1.3989 PRESSURE: 42352000 296.522 320.134 -67.4007 320.134 -328.931 -298.146 -67.4007 -298.146 326.961 GPRESSURE: 42352000 265.042 321.733 44.3118 364.221 -20.9547 -306.937 -179.512 -272.358 193.934 PRESSAVG: 42352000 35.9875 45.8409 -50.3564 45.8409 -27.4901 52.9746 -50.3564 52.9746 2.53833 GPRESSAVG: 42352000 35.7099 44.4173 -52.581 45.2036 -27.1067 51.8961 -49.9297 54.7124 0.803599 TIMING: 42352000 CPU: 10686.3, 0.00893778/step Wall: 10686.3, 0.00893778/step, 18.9878 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42352000 1814.1009 10394.1155 6868.0283 86.5943 -67762.3687 -639.8296 0.0000 0.0000 22069.0894 -27170.2700 311.8694 -49239.3594 -26990.1672 310.9687 98.1840 146.0070 310274.8581 3.6786 3.1356 PRESSURE: 42352500 796.302 51.5379 -120.406 51.5379 77.8019 -55.4233 -120.406 -55.4233 199.002 GPRESSURE: 42352500 545.334 101.431 -37.007 -116.061 137.373 -218.814 -303.291 -99.1186 440.668 PRESSAVG: 42352500 91.9704 101.489 -42.0782 101.489 -100.918 32.1209 -42.0782 32.1209 -20.4017 GPRESSAVG: 42352500 92.1387 100.362 -40.7845 99.6824 -102.543 31.0869 -43.0754 30.7474 -18.0309 TIMING: 42352500 CPU: 10690.8, 0.00899399/step Wall: 10690.8, 0.00899399/step, 19.106 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42352500 1853.1869 10383.2951 6903.9866 80.1445 -67765.0354 -514.5102 0.0000 0.0000 22021.3893 -27037.5433 311.1954 -49058.9326 -26865.3366 310.5537 357.7021 374.4582 311764.0265 -9.7831 -9.4786 LDB: ============= START OF LOAD BALANCING ============== 10692.8 LDB: ============== END OF LOAD BALANCING =============== 10692.8 LDB: =============== DONE WITH MIGRATION ================ 10692.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10693.1 LDB: Largest compute 2529 load 0.038449 is 12.8% of average load 0.300583 LDB: Average compute 0.011347 is 3.8% of average load 0.300583 LDB: TIME 10693.1 LOAD: AVG 0.300583 MAX 0.323372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10693.1 LOAD: AVG 0.300583 MAX 0.323372 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10693.1 LOAD: AVG 0.300583 MAX 0.317898 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10693.1 LDB: =============== DONE WITH MIGRATION ================ 10693.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42353000 -101.573 52.9803 -135.022 52.9803 921.245 -35.9344 -135.022 -35.9344 800.935 GPRESSURE: 42353000 113.929 -124.48 -201.195 144.628 834.612 68.4092 -174.367 -234.309 736.161 PRESSAVG: 42353000 64.292 76.2102 37.3701 76.2102 -8.61752 23.622 37.3701 23.622 -1.02195 GPRESSAVG: 42353000 63.9615 77.9488 37.2118 73.7968 -8.24197 26.0489 38.0958 22.074 0.754039 TIMING: 42353000 CPU: 10695.3, 0.00900464/step Wall: 10695.3, 0.00900464/step, 19.1274 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42353000 1848.9284 10335.9816 6833.4816 90.5751 -67713.7493 -457.8170 0.0000 0.0000 22043.4991 -27019.1005 311.5078 -49062.5996 -26854.3478 310.6570 540.2023 561.5671 311511.8628 18.2175 18.8245 PRESSURE: 42353500 -306.55 45.3253 519.45 45.3253 -312.414 -190.714 519.45 -190.714 -112.819 GPRESSURE: 42353500 -235.954 -59.0975 553.367 -21.8244 -229.85 -169.105 294.819 -329.262 -168.699 PRESSAVG: 42353500 59.5567 52.7756 -22.8845 52.7756 -64.9931 43.94 -22.8845 43.94 6.27134 GPRESSAVG: 42353500 59.4322 53.8196 -23.2313 51.5492 -63.8823 44.8137 -21.9765 43.2939 5.94722 TIMING: 42353500 CPU: 10699.8, 0.0089813/step Wall: 10699.8, 0.0089813/step, 19.0765 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42353500 1887.8827 10303.8071 6902.0740 81.8372 -67720.9934 -690.0304 0.0000 0.0000 21945.5071 -27289.9158 310.1230 -49235.4229 -27113.1604 310.5559 -243.9275 -211.5010 312108.3818 0.2783 0.4990 PRESSURE: 42354000 614.693 -360.085 130.462 -360.085 416.629 -103.268 130.462 -103.268 410.505 GPRESSURE: 42354000 742.218 -120.921 87.4281 -440.99 465.916 -267.531 252.883 -178.369 307.617 PRESSAVG: 42354000 37.719 24.9947 58.1865 24.9947 -11.7237 58.5688 58.1865 58.5688 18.7956 GPRESSAVG: 42354000 35.626 24.7318 59.236 24.7747 -12.1674 57.7172 59.2841 58.9995 19.4708 TIMING: 42354000 CPU: 10704.3, 0.00898449/step Wall: 10704.3, 0.00898449/step, 19.0821 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42354000 1831.1414 10398.4171 6788.7989 81.2967 -67600.3309 -641.4750 0.0000 0.0000 22035.6305 -27106.5213 311.3966 -49142.1518 -26938.5595 309.8355 480.6091 505.2501 311384.1458 14.9303 14.3098 LDB: ============= START OF LOAD BALANCING ============== 10707.1 LDB: ============== END OF LOAD BALANCING =============== 10707.1 LDB: =============== DONE WITH MIGRATION ================ 10707.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10707.5 LDB: Largest compute 2558 load 0.036425 is 12.1% of average load 0.301192 LDB: Average compute 0.011348 is 3.8% of average load 0.301192 LDB: TIME 10707.5 LOAD: AVG 0.301192 MAX 0.323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10707.5 LOAD: AVG 0.301192 MAX 0.323 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10707.5 LOAD: AVG 0.301192 MAX 0.319228 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10707.5 LDB: =============== DONE WITH MIGRATION ================ 10707.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42354500 13.0799 246.942 155.369 246.942 190.211 -174.747 155.369 -174.747 249.334 GPRESSURE: 42354500 91.1015 252.186 168.438 136.429 141.994 -249.121 44.6805 -119.209 222.343 PRESSAVG: 42354500 86.3093 39.9396 -7.34119 39.9396 -64.6188 75.2417 -7.34119 75.2417 -17.7698 GPRESSAVG: 42354500 86.9931 36.6674 -7.7774 38.5098 -65.284 76.7643 -6.36459 76.1595 -16.181 TIMING: 42354500 CPU: 10708.8, 0.00900624/step Wall: 10708.8, 0.00900624/step, 19.127 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42354500 1859.9497 10446.4419 6878.0952 78.2669 -67980.7651 -410.6498 0.0000 0.0000 21901.6984 -27226.9628 309.5040 -49128.6612 -27054.0904 310.9850 150.8751 151.8128 310740.5035 1.3069 1.8427 WRITING COORDINATES TO DCD FILE AT STEP 42355000 WRITING COORDINATES TO RESTART FILE AT STEP 42355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42355000 -170.81 37.4493 -565.663 37.4493 -339.984 -6.61428 -565.663 -6.61428 -320.122 GPRESSURE: 42355000 -56.329 -105.008 -568.421 9.41782 -388.769 38.9043 -542.185 -119.956 -314.047 PRESSAVG: 42355000 50.1525 20.5325 -8.03838 20.5325 -71.3983 -4.50571 -8.03838 -4.50571 -2.92674 GPRESSAVG: 42355000 49.0261 22.6743 -7.19437 22.3094 -70.7675 -4.68954 -8.95822 -6.5853 -2.98045 TIMING: 42355000 CPU: 10713.3, 0.00900348/step Wall: 10713.3, 0.00900348/step, 19.1199 hours remaining, 3695.937500 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: 42355000 1918.6031 10377.1286 6794.2479 81.5564 -67968.9132 -527.8215 0.0000 0.0000 22081.7501 -27243.4487 312.0484 -49325.1988 -27073.1504 311.8001 -276.9720 -253.0484 311390.7601 -8.0575 -8.2406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42355000 PRESSURE: 42355500 67.1333 57.174 -218.25 57.174 133.591 -64.2435 -218.25 -64.2435 -66.3272 GPRESSURE: 42355500 209.574 12.7213 -199.136 119.084 36.1385 -22.7083 -240.535 87.0199 -30.704 PRESSAVG: 42355500 64.7775 64.7376 -28.1434 64.7376 -5.37342 -34.1801 -28.1434 -34.1801 25.2008 GPRESSAVG: 42355500 66.4705 65.9656 -26.151 65.8379 -4.65314 -31.6448 -28.5014 -35.9146 26.4014 TIMING: 42355500 CPU: 10717.8, 0.00897015/step Wall: 10717.8, 0.00897015/step, 19.0479 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42355500 1875.0370 10377.5454 6857.6600 77.0977 -67616.2893 -831.3143 0.0000 0.0000 21895.5266 -27364.7369 309.4167 -49260.2635 -27196.3196 310.0580 44.7991 71.6695 310986.2136 28.2016 29.4063 LDB: ============= START OF LOAD BALANCING ============== 10721.5 LDB: ============== END OF LOAD BALANCING =============== 10721.5 LDB: =============== DONE WITH MIGRATION ================ 10721.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10721.9 LDB: Largest compute 107 load 0.036827 is 12.2% of average load 0.301500 LDB: Average compute 0.011352 is 3.8% of average load 0.301500 LDB: TIME 10721.9 LOAD: AVG 0.3015 MAX 0.325507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10721.9 LOAD: AVG 0.3015 MAX 0.325507 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10721.9 LOAD: AVG 0.3015 MAX 0.318968 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10721.9 LDB: =============== DONE WITH MIGRATION ================ 10721.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42356000 589.666 142.78 13.0258 142.78 262.173 10.0685 13.0258 10.0685 55.8943 GPRESSURE: 42356000 589.311 180.13 -30.2765 -22.4655 163.223 -39.4439 -49.141 -62.2261 90.9479 PRESSAVG: 42356000 88.5962 46.3024 3.539 46.3024 -114.607 69.1154 3.539 69.1154 -2.94131 GPRESSAVG: 42356000 87.8324 47.3154 3.00247 46.3182 -112.683 69.6165 3.81218 69.689 -2.96444 TIMING: 42356000 CPU: 10722.3, 0.00901943/step Wall: 10722.3, 0.00901942/step, 19.1512 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42356000 1848.0796 10329.9550 6782.2858 74.4556 -67929.7749 -560.3584 0.0000 0.0000 21921.3497 -27534.0076 309.7817 -49455.3573 -27364.1995 309.3196 302.5779 281.1606 310188.7810 -9.6506 -9.2716 PRESSURE: 42356500 452.046 315.125 -9.70543 315.125 86.249 -42.4017 -9.70543 -42.4017 98.1674 GPRESSURE: 42356500 365.392 471.899 -13.367 338.681 223.124 64.8835 12.7808 127.98 79.4418 PRESSAVG: 42356500 112.268 29.8606 -69.4171 29.8606 -94.1536 67.2539 -69.4171 67.2539 -7.657 GPRESSAVG: 42356500 113.338 29.4298 -69.9085 31.1712 -96.3727 68.0922 -69.8028 68.338 -8.33176 TIMING: 42356500 CPU: 10726.8, 0.00900367/step Wall: 10726.8, 0.00900367/step, 19.1165 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42356500 1891.7175 10368.1028 6807.8243 85.9262 -67871.2270 -635.8789 0.0000 0.0000 21958.4302 -27395.1051 310.3057 -49353.5353 -27225.2392 310.1471 212.1542 222.6526 310267.9358 3.4857 2.8778 PRESSURE: 42357000 -547.226 145.207 443.178 145.207 -357.434 -146.842 443.178 -146.842 -1094.32 GPRESSURE: 42357000 -502.581 130.781 489.622 166.586 -546.673 -226.486 272.381 -140.535 -954.57 PRESSAVG: 42357000 70.0719 71.5113 34.1188 71.5113 -43.9729 56.0089 34.1188 56.0089 57.5613 GPRESSAVG: 42357000 72.526 71.4911 37.9936 71.101 -44.9363 55.8609 34.1495 54.2067 57.2805 TIMING: 42357000 CPU: 10731.3, 0.00903219/step Wall: 10731.3, 0.0090322/step, 19.1759 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42357000 1909.0261 10456.6049 6759.0402 86.3618 -67607.3675 -822.9453 0.0000 0.0000 21971.2313 -27248.0485 310.4866 -49219.2797 -27083.3550 310.3546 -666.3283 -667.9412 311005.0308 27.8868 28.2901 LDB: ============= START OF LOAD BALANCING ============== 10736 LDB: ============== END OF LOAD BALANCING =============== 10736 LDB: =============== DONE WITH MIGRATION ================ 10736 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10736.3 LDB: Largest compute 2511 load 0.037150 is 12.4% of average load 0.298802 LDB: Average compute 0.011313 is 3.8% of average load 0.298802 LDB: TIME 10736.3 LOAD: AVG 0.298802 MAX 0.324825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10736.3 LOAD: AVG 0.298802 MAX 0.324825 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10736.3 LOAD: AVG 0.298802 MAX 0.316692 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10736.3 LDB: =============== DONE WITH MIGRATION ================ 10736.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42357500 360.333 95.2539 -343.387 95.2539 -62.6353 432.444 -343.387 432.444 -391.104 GPRESSURE: 42357500 429.14 43.2484 -510.928 92.2846 -69.1298 448.718 -477.312 548.534 -348.545 PRESSAVG: 42357500 40.1819 21.639 -2.43118 21.639 -64.105 -44.9615 -2.43118 -44.9615 27.6915 GPRESSAVG: 42357500 40.1029 19.9112 -3.92053 18.6213 -62.3304 -46.6755 -2.01896 -42.3094 27.9912 TIMING: 42357500 CPU: 10735.8, 0.00904869/step Wall: 10735.8, 0.00904869/step, 19.2096 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42357500 1879.3547 10323.3415 6800.3089 91.9848 -68049.0609 -492.5905 0.0000 0.0000 21866.2643 -27580.3971 309.0032 -49446.6614 -27405.1987 309.8186 -31.1354 3.8216 310701.1313 1.2561 1.9212 PRESSURE: 42358000 -426.38 218.909 -64.9089 218.909 -380.11 287.954 -64.9089 287.954 348.662 GPRESSURE: 42358000 -351.915 63.1115 -114.407 166.893 -389.598 129.722 -234.455 346.046 260.62 PRESSAVG: 42358000 3.19639 30.8409 -21.1179 30.8409 -15.3216 45.4431 -21.1179 45.4431 -21.7932 GPRESSAVG: 42358000 2.49973 33.4818 -18.782 30.1522 -16.1331 44.6569 -20.0704 44.1416 -21.1679 TIMING: 42358000 CPU: 10740.3, 0.00892726/step Wall: 10740.3, 0.00892726/step, 18.9506 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42358000 1896.9168 10435.6601 6808.4344 79.0767 -67791.0022 -701.3018 0.0000 0.0000 21957.1330 -27315.0829 310.2873 -49272.2159 -27146.3814 308.9202 -152.6093 -160.2977 310176.4584 -11.3061 -11.6004 PRESSURE: 42358500 371.198 -38.1707 47.0827 -38.1707 -348.452 -354.16 47.0827 -354.16 117.795 GPRESSURE: 42358500 235.109 88.9752 30.2855 -79.7589 -152.071 -222.357 18.4061 -351.258 154.094 PRESSAVG: 42358500 60.5997 21.6084 -25.4956 21.6084 -49.1032 -9.77323 -25.4956 -9.77323 25.9118 GPRESSAVG: 42358500 60.8783 22.9049 -25.1657 22.1055 -48.8771 -9.12816 -25.0369 -12.6305 25.3502 TIMING: 42358500 CPU: 10744.7, 0.00890066/step Wall: 10744.7, 0.00890066/step, 18.8929 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42358500 1833.1276 10379.0225 6820.1231 94.6290 -68014.5932 -521.3719 0.0000 0.0000 21966.4183 -27442.6446 310.4185 -49409.0630 -27274.2825 309.5410 46.8465 79.0442 310119.3125 12.4694 12.4505 LDB: ============= START OF LOAD BALANCING ============== 10750.3 LDB: ============== END OF LOAD BALANCING =============== 10750.3 LDB: =============== DONE WITH MIGRATION ================ 10750.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10750.6 LDB: Largest compute 104 load 0.038490 is 12.8% of average load 0.301529 LDB: Average compute 0.011343 is 3.8% of average load 0.301529 LDB: TIME 10750.6 LOAD: AVG 0.301529 MAX 0.325253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10750.6 LOAD: AVG 0.301529 MAX 0.325253 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10750.6 LOAD: AVG 0.301529 MAX 0.318712 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10750.6 LDB: =============== DONE WITH MIGRATION ================ 10750.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42359000 146.372 -134.841 -126.597 -134.841 167.774 -678.557 -126.597 -678.557 760.359 GPRESSURE: 42359000 158.394 3.71469 -66.4778 -313.744 115.485 -554.372 -167.979 -628.485 753.914 PRESSAVG: 42359000 104.621 9.65038 -83.9439 9.65038 -39.007 34.02 -83.9439 34.02 -10.9498 GPRESSAVG: 42359000 104.977 8.35189 -82.9197 8.95498 -36.3562 34.6564 -83.0361 33.3696 -11.9415 TIMING: 42359000 CPU: 10749.2, 0.00894757/step Wall: 10749.2, 0.00894757/step, 18.9912 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42359000 1853.1345 10306.6079 6764.4807 76.5555 -68046.7765 -421.8459 0.0000 0.0000 22012.4267 -27455.4171 311.0687 -49467.8438 -27278.6999 309.5662 358.1683 342.5977 311954.4921 18.2216 18.8930 PRESSURE: 42359500 -422.134 -164.013 -95.3636 -164.013 47.9373 25.0316 -95.3636 25.0316 45.9591 GPRESSURE: 42359500 -352.977 -143.694 -249.972 -31.8023 -12.3761 55.2482 -80.9331 -41.8412 39.1474 PRESSAVG: 42359500 87.4163 0.436306 -2.76993 0.436306 -103.349 57.7501 -2.76993 57.7501 1.54012 GPRESSAVG: 42359500 88.6462 1.19199 -0.899622 0.140469 -102.111 56.1405 -5.37476 56.824 1.96528 TIMING: 42359500 CPU: 10753.7, 0.00890693/step Wall: 10753.7, 0.00890693/step, 18.9037 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42359500 1899.3572 10334.0582 6843.2051 76.4221 -67800.1242 -662.9597 0.0000 0.0000 21800.7286 -27509.3127 308.0771 -49310.0412 -27338.0920 309.1108 -109.4124 -108.7354 311793.3905 -4.7976 -3.8330 WRITING COORDINATES TO DCD FILE AT STEP 42360000 WRITING COORDINATES TO RESTART FILE AT STEP 42360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42360000 131.438 723.343 141.684 723.343 233.099 61.3037 141.684 61.3037 -245.444 GPRESSURE: 42360000 201.661 473.86 125.943 628.588 161.484 240.689 83.8598 91.1825 -158.248 PRESSAVG: 42360000 66.9649 -29.8456 -36.0254 -29.8456 -90.4183 30.4762 -36.0254 30.4762 -7.72989 GPRESSAVG: 42360000 64.6041 -28.0926 -35.565 -28.0315 -88.5793 30.1918 -36.5453 31.2691 -7.26638 TIMING: 42360000 CPU: 10758.1, 0.00893404/step Wall: 10758.1, 0.00893404/step, 18.96 hours remaining, 3695.937500 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: 42360000 1848.6187 10172.2523 6805.8291 80.7579 -68348.6094 -351.4846 0.0000 0.0000 22143.0389 -27649.5970 312.9145 -49792.6359 -27473.2797 308.7002 39.6980 68.2991 310561.6856 -10.3944 -10.4138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42360000 PRESSURE: 42360500 -817.086 73.9585 -266.769 73.9585 -70.215 64.8719 -266.769 64.8719 -165.732 GPRESSURE: 42360500 -765.993 55.0949 -233.945 169.811 -58.168 23.1175 -150.305 -142.283 -148.618 PRESSAVG: 42360500 39.3117 17.3588 -33.763 17.3588 -41.5258 41.8973 -33.763 41.8973 -10.0336 GPRESSAVG: 42360500 39.043 17.9371 -33.4095 14.8516 -41.6021 43.0572 -34.0208 42.0967 -10.9376 TIMING: 42360500 CPU: 10762.6, 0.00893626/step Wall: 10762.6, 0.00893626/step, 18.9635 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42360500 1842.6753 10285.0005 6751.1537 82.6139 -67841.1761 -650.5396 0.0000 0.0000 21816.1030 -27714.1692 308.2944 -49530.2722 -27551.4125 307.5166 -351.0109 -324.2598 311758.1001 -4.0826 -4.4989 LDB: ============= START OF LOAD BALANCING ============== 10764.6 LDB: ============== END OF LOAD BALANCING =============== 10764.6 LDB: =============== DONE WITH MIGRATION ================ 10764.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10764.9 LDB: Largest compute 104 load 0.043876 is 14.6% of average load 0.301192 LDB: Average compute 0.011332 is 3.8% of average load 0.301192 LDB: TIME 10764.9 LOAD: AVG 0.301192 MAX 0.328434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10764.9 LOAD: AVG 0.301192 MAX 0.328434 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10764.9 LOAD: AVG 0.301192 MAX 0.318367 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10764.9 LDB: =============== DONE WITH MIGRATION ================ 10764.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42361000 294.346 -243.76 106.151 -243.76 -216.965 -209.059 106.151 -209.059 133.457 GPRESSURE: 42361000 146.366 -53.3703 105.81 -148.413 -175.626 -188.901 149.824 -123.319 237.79 PRESSAVG: 42361000 -14.5398 20.8636 -72.6949 20.8636 -37.9209 6.8258 -72.6949 6.8258 -27.3431 GPRESSAVG: 42361000 -13.1871 23.2875 -75.5384 22.1666 -37.8272 6.0435 -72.4707 7.64042 -27.3178 TIMING: 42361000 CPU: 10767.1, 0.00889687/step Wall: 10767.1, 0.00889687/step, 18.8787 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42361000 1878.4120 10451.0997 6828.7510 85.5246 -67822.2551 -661.7091 0.0000 0.0000 21888.7125 -27351.4643 309.3204 -49240.1768 -27185.8962 308.7262 70.2793 69.5098 309763.8325 -26.6012 -26.1107 PRESSURE: 42361500 -564.99 226.172 245.109 226.172 -479.728 -353.308 245.109 -353.308 -274.287 GPRESSURE: 42361500 -502.615 179.038 263.955 153.954 -412.049 -427.074 39.5791 -272.011 -369.099 PRESSAVG: 42361500 -9.40925 20.6649 -1.53181 20.6649 11.0437 -28.5729 -1.53181 -28.5729 -20.8398 GPRESSAVG: 42361500 -9.44423 21.0629 0.0141248 19.6307 11.6251 -27.8104 -2.48874 -27.3911 -21.6821 TIMING: 42361500 CPU: 10771.5, 0.00896586/step Wall: 10771.5, 0.00896586/step, 19.0238 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42361500 1856.6807 10328.6346 6805.4351 88.4929 -67467.1056 -765.6793 0.0000 0.0000 21806.1975 -27347.3440 308.1544 -49153.5416 -27170.7798 310.3446 -439.6684 -427.9209 310981.7684 -6.4018 -6.5004 PRESSURE: 42362000 404.531 297.725 -377.906 297.725 434.017 46.2608 -377.906 46.2608 -56.1776 GPRESSURE: 42362000 412.013 134.074 -452.54 128.991 257.206 155.356 -385.503 148.879 119.977 PRESSAVG: 42362000 -13.5495 18.9719 33.0681 18.9719 27.5753 -60.0687 33.0681 -60.0687 40.5022 GPRESSAVG: 42362000 -14.271 17.7039 34.4933 18.4596 28.0061 -59.9732 31.1281 -59.9228 40.5251 TIMING: 42362000 CPU: 10776, 0.00896045/step Wall: 10776, 0.00896046/step, 19.0111 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42362000 1881.3090 10290.9630 6854.8092 76.5745 -67598.6864 -633.8332 0.0000 0.0000 21980.7426 -27148.1213 310.6210 -49128.8639 -26978.5533 311.3079 260.7899 263.0653 311028.9456 18.1760 18.0867 LDB: ============= START OF LOAD BALANCING ============== 10778.9 LDB: ============== END OF LOAD BALANCING =============== 10778.9 LDB: =============== DONE WITH MIGRATION ================ 10778.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10779.2 LDB: Largest compute 2597 load 0.036767 is 12.2% of average load 0.300539 LDB: Average compute 0.011329 is 3.8% of average load 0.300539 LDB: TIME 10779.2 LOAD: AVG 0.300539 MAX 0.325863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10779.2 LOAD: AVG 0.300539 MAX 0.325863 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10779.2 LOAD: AVG 0.300539 MAX 0.318522 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10779.2 LDB: =============== DONE WITH MIGRATION ================ 10779.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42362500 686.943 -188.793 71.8897 -188.793 -216.518 154.54 71.8897 154.54 360.496 GPRESSURE: 42362500 813.192 -69.0178 67.4735 -320.372 -200.944 104.835 -13.8421 83.1509 254.275 PRESSAVG: 42362500 32.9839 34.0014 -32.1001 34.0014 30.8543 -38.5295 -32.1001 -38.5295 6.51516 GPRESSAVG: 42362500 35.0528 35.9301 -30.7074 31.2877 29.3966 -39.8297 -32.2031 -38.442 6.66369 TIMING: 42362500 CPU: 10780.5, 0.00902465/step Wall: 10780.5, 0.00902465/step, 19.146 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42362500 1915.5003 10314.1539 6840.3203 80.2679 -67769.0712 -547.0541 0.0000 0.0000 21973.4381 -27192.4449 310.5177 -49165.8831 -27025.3632 310.5377 276.9734 288.8411 311167.0563 23.4511 23.7044 PRESSURE: 42363000 -191.391 -121.847 349.255 -121.847 49.2913 206.24 349.255 206.24 -45.2177 GPRESSURE: 42363000 -150.186 34.8173 423.92 -80.2985 135.522 209.007 336.874 245.477 -120.901 PRESSAVG: 42363000 41.3968 35.7727 -98.309 35.7727 -51.8999 3.92541 -98.309 3.92541 -26.8245 GPRESSAVG: 42363000 39.7952 37.6454 -98.5644 35.8864 -54.8666 5.77957 -101.497 3.23082 -28.1567 TIMING: 42363000 CPU: 10785, 0.00895083/step Wall: 10785, 0.00895083/step, 18.9882 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42363000 1839.1965 10476.6635 6842.8698 85.3905 -67710.2233 -697.4369 0.0000 0.0000 21926.7392 -27236.8006 309.8578 -49163.5398 -27065.4098 310.9124 -62.4391 -45.1884 310219.5896 -12.4425 -14.4094 PRESSURE: 42363500 -54.6952 -182.796 -28.7033 -182.796 -467.065 223.842 -28.7033 223.842 -464.892 GPRESSURE: 42363500 -147.098 -239.191 -108.885 39.5171 -377.596 154.451 272.124 160.751 -399.935 PRESSAVG: 42363500 13.0807 20.5352 4.2899 20.5352 6.58655 -40.2145 4.2899 -40.2145 -12.1179 GPRESSAVG: 42363500 13.5546 19.2037 3.30855 23.7903 6.47277 -39.6149 4.00661 -37.4398 -12.4626 TIMING: 42363500 CPU: 10789.5, 0.00893876/step Wall: 10789.5, 0.00893877/step, 18.9614 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42363500 1838.0870 10388.1032 6843.9954 86.0217 -67670.2979 -781.1204 0.0000 0.0000 21896.7366 -27398.4744 309.4338 -49295.2111 -27223.0797 309.9846 -328.8841 -308.2096 310270.5516 2.5165 2.5216 LDB: ============= START OF LOAD BALANCING ============== 10793.2 LDB: ============== END OF LOAD BALANCING =============== 10793.2 LDB: =============== DONE WITH MIGRATION ================ 10793.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10793.6 LDB: Largest compute 104 load 0.040332 is 13.4% of average load 0.301180 LDB: Average compute 0.011363 is 3.8% of average load 0.301180 LDB: TIME 10793.6 LOAD: AVG 0.30118 MAX 0.325809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10793.6 LOAD: AVG 0.30118 MAX 0.325809 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10793.6 LOAD: AVG 0.30118 MAX 0.318356 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10793.6 LDB: =============== DONE WITH MIGRATION ================ 10793.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42364000 -368.972 18.7971 561.404 18.7971 5.03743 253.794 561.404 253.794 -591.157 GPRESSURE: 42364000 -357.448 158.359 572.077 -94.9347 -96.1313 115.161 378.817 297.527 -461.16 PRESSAVG: 42364000 0.949202 -3.93148 11.0166 -3.93148 -50.4232 -62.4424 11.0166 -62.4424 2.08527 GPRESSAVG: 42364000 1.5106 -3.60732 9.74152 -3.45799 -50.9584 -62.6902 10.779 -63.5996 1.44462 TIMING: 42364000 CPU: 10794, 0.00902957/step Wall: 10794, 0.00902957/step, 19.1527 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42364000 1861.9623 10503.3205 6817.1698 76.5281 -67621.0362 -834.9818 0.0000 0.0000 21905.8827 -27291.1547 309.5631 -49197.0374 -27115.2135 309.9041 -318.3637 -304.9132 310035.3377 -15.7963 -16.0011 PRESSURE: 42364500 -330.76 243.102 -88.6347 243.102 826.518 -233.633 -88.6347 -233.633 139.97 GPRESSURE: 42364500 -215.931 -59.0764 -168.22 232.963 700.783 -72.9594 18.1676 -241.716 184.174 PRESSAVG: 42364500 53.53 -50.5278 -13.7154 -50.5278 -67.2195 -25.6651 -13.7154 -25.6651 -18.6289 GPRESSAVG: 42364500 53.1385 -51.6732 -13.5983 -47.3429 -67.9075 -25.7552 -11.7423 -27.7023 -17.8588 TIMING: 42364500 CPU: 10798.5, 0.00898398/step Wall: 10798.5, 0.00898398/step, 19.0548 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42364500 1877.8645 10344.2850 6837.6826 81.4798 -67647.4127 -688.8540 0.0000 0.0000 21918.2397 -27276.7152 309.7377 -49194.9549 -27106.0933 310.9151 211.9093 223.0088 311297.7313 -10.7728 -10.8759 WRITING COORDINATES TO DCD FILE AT STEP 42365000 WRITING COORDINATES TO RESTART FILE AT STEP 42365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42365000 -623.313 -99.8043 213.957 -99.8043 -172.477 126.793 213.957 126.793 -121.446 GPRESSURE: 42365000 -506.511 -237.016 336.242 -200.673 -200.015 4.55458 120.866 -25.6145 -111.265 PRESSAVG: 42365000 -39.5979 13.0701 67.68 13.0701 22.8105 -65.8066 67.68 -65.8066 9.52455 GPRESSAVG: 42365000 -38.8032 13.3954 67.5722 9.70633 22.2044 -65.812 69.7073 -66.3944 7.88224 TIMING: 42365000 CPU: 10803, 0.00905416/step Wall: 10803, 0.00905416/step, 19.2024 hours remaining, 3695.937500 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: 42365000 1901.7345 10261.5932 6943.0997 76.7568 -67501.7192 -820.2545 0.0000 0.0000 22065.7836 -27073.0060 311.8227 -49138.7896 -26905.5860 310.7423 -305.7452 -272.5972 310629.3828 -2.4209 -2.9055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42365000 LDB: ============= START OF LOAD BALANCING ============== 10807.7 LDB: ============== END OF LOAD BALANCING =============== 10807.7 LDB: =============== DONE WITH MIGRATION ================ 10807.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10808 LDB: Largest compute 280 load 0.037139 is 12.3% of average load 0.301094 LDB: Average compute 0.011355 is 3.8% of average load 0.301094 LDB: TIME 10808 LOAD: AVG 0.301094 MAX 0.325299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10808 LOAD: AVG 0.301094 MAX 0.325299 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10808 LOAD: AVG 0.301094 MAX 0.318718 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10808 LDB: =============== DONE WITH MIGRATION ================ 10808 Info: useSync: 1 useProxySync: 0 PRESSURE: 42365500 -135.724 -234.891 -167.67 -234.891 -319.63 -209.084 -167.67 -209.084 36.7603 GPRESSURE: 42365500 -77.7417 -62.6631 -111.068 -284.07 -312.228 -195.716 -14.6376 -140.802 -59.1781 PRESSAVG: 42365500 20.0586 16.7575 17.7132 16.7575 -20.9182 14.459 17.7132 14.459 -11.2235 GPRESSAVG: 42365500 19.969 14.4428 18.5794 16.9734 -18.1993 14.1404 16.5867 14.9843 -11.6791 TIMING: 42365500 CPU: 10807.5, 0.00901857/step Wall: 10807.5, 0.00901857/step, 19.1256 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42365500 1883.0698 10279.2188 6824.7963 76.3905 -67571.7433 -607.5512 0.0000 0.0000 22114.2763 -27001.5429 312.5080 -49115.8191 -26834.6088 312.0098 -139.5313 -149.7158 311710.4941 -4.0277 -3.3031 PRESSURE: 42366000 -418.732 167.368 -43.7942 167.368 -137.384 -600.393 -43.7942 -600.393 81.5938 GPRESSURE: 42366000 -417.726 137.559 64.1366 118.158 -81.7663 -696.881 -9.5347 -552.287 65.213 PRESSAVG: 42366000 10.5582 -3.57606 -57.2065 -3.57606 -22.4468 30.5035 -57.2065 30.5035 4.84597 GPRESSAVG: 42366000 12.0103 -3.45217 -55.1434 -5.78445 -21.8024 31.2291 -59.4207 30.3711 4.19692 TIMING: 42366000 CPU: 10812, 0.00897758/step Wall: 10812, 0.00897758/step, 19.0375 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42366000 1856.0746 10176.8958 6886.7232 79.2912 -67485.8163 -798.5389 0.0000 0.0000 21947.2656 -27338.1048 310.1479 -49285.3704 -27161.0310 311.4629 -158.1739 -144.7597 311692.7790 -2.3475 -1.8651 PRESSURE: 42366500 -63.5333 73.9389 -189.402 73.9389 899.708 -39.6337 -189.402 -39.6337 -678.664 GPRESSURE: 42366500 -2.28869 225.634 -114.686 37.2966 824.309 -99.1908 -173.621 195.274 -603.36 PRESSAVG: 42366500 4.90295 10.2351 17.2352 10.2351 63.6108 19.5243 17.2352 19.5243 -4.18046 GPRESSAVG: 42366500 4.909 8.08855 13.6779 9.45287 63.1713 18.0771 16.4457 21.2442 -2.45316 TIMING: 42366500 CPU: 10816.5, 0.00905859/step Wall: 10816.5, 0.00905859/step, 19.208 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42366500 1827.7987 10386.3520 6825.8881 95.0174 -67710.9325 -586.5499 0.0000 0.0000 21904.4835 -27257.9427 309.5433 -49162.4261 -27085.2962 310.0626 52.5037 72.8867 311361.1431 21.4444 21.8757 LDB: ============= START OF LOAD BALANCING ============== 10822.1 LDB: ============== END OF LOAD BALANCING =============== 10822.1 LDB: =============== DONE WITH MIGRATION ================ 10822.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10822.4 LDB: Largest compute 2940 load 0.037133 is 12.3% of average load 0.301722 LDB: Average compute 0.011357 is 3.8% of average load 0.301722 LDB: TIME 10822.4 LOAD: AVG 0.301722 MAX 0.327263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10822.4 LOAD: AVG 0.301722 MAX 0.327263 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10822.5 LOAD: AVG 0.301722 MAX 0.319598 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10822.5 LDB: =============== DONE WITH MIGRATION ================ 10822.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42367000 123.721 -149.291 -109.25 -149.291 9.68758 163.677 -109.25 163.677 612.793 GPRESSURE: 42367000 214.102 -230.139 -244.582 -196.178 151.754 213.75 20.7294 284.915 461.498 PRESSAVG: 42367000 -20.925 -12.1628 -16.1881 -12.1628 12.131 45.435 -16.1881 45.435 23.7425 GPRESSAVG: 42367000 -20.0203 -12.5356 -16.2 -11.4605 12.0657 45.685 -15.7081 44.254 21.7828 TIMING: 42367000 CPU: 10821, 0.00901893/step Wall: 10821, 0.00901893/step, 19.1226 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42367000 1820.0749 10331.8718 6882.7873 99.1490 -67884.0840 -507.6011 0.0000 0.0000 22131.9607 -27125.8415 312.7579 -49257.8021 -26955.1033 310.1539 248.7339 275.7844 310920.6841 4.9828 4.6094 PRESSURE: 42367500 40.2817 287.389 294.277 287.389 91.2043 -326.45 294.277 -326.45 -239.236 GPRESSURE: 42367500 54.0659 288.997 163.081 312.335 73.1161 -364.92 373.452 -243.044 -215.231 PRESSAVG: 42367500 51.4582 -19.5316 47.7191 -19.5316 -33.5793 -117.77 47.7191 -117.77 -11.1945 GPRESSAVG: 42367500 52.5743 -17.7812 50.4299 -23.0412 -34.701 -115.884 49.6503 -117.725 -11.1536 TIMING: 42367500 CPU: 10825.5, 0.00897854/step Wall: 10825.5, 0.00897854/step, 19.0358 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42367500 1927.8608 10362.5461 6847.3539 86.7520 -67589.4610 -748.0431 0.0000 0.0000 22024.8124 -27088.1789 311.2437 -49112.9913 -26925.3675 311.5874 -35.9166 -29.3496 311059.3765 2.2281 2.2399 PRESSURE: 42368000 -461.243 170.581 -100.859 170.581 -611.887 257.662 -100.859 257.662 165.797 GPRESSURE: 42368000 -486.155 -79.127 -268.356 160.585 -607.066 342.4 -177.916 205.252 194.247 PRESSAVG: 42368000 -7.95514 -18.8144 70.644 -18.8144 -61.5699 -26.6493 70.644 -26.6493 -1.74506 GPRESSAVG: 42368000 -7.0726 -19.1726 70.494 -17.3939 -62.5837 -26.4177 70.3491 -26.5722 -1.75118 TIMING: 42368000 CPU: 10830.1, 0.00908625/step Wall: 10830.1, 0.00908625/step, 19.2628 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42368000 1924.7300 10479.4701 6807.0470 81.1608 -67874.7110 -644.9784 0.0000 0.0000 22133.8478 -27093.4338 312.7846 -49227.2816 -26914.6723 311.5111 -302.4444 -299.6581 311022.8364 -23.7567 -23.8025 PRESSURE: 42368500 349.876 -101.926 200.573 -101.926 64.7149 206.897 200.573 206.897 -217.412 GPRESSURE: 42368500 375.581 -100.453 185.244 -167.599 29.0548 163.211 -92.204 205.298 -177.466 PRESSAVG: 42368500 63.5066 28.2164 24.008 28.2164 -28.0181 25.4727 24.008 25.4727 1.83843 GPRESSAVG: 42368500 63.7233 28.7369 23.5673 28.4836 -29.4395 23.5253 22.9114 23.9674 2.74562 TIMING: 42368500 CPU: 10834.6, 0.00907065/step Wall: 10834.6, 0.00907065/step, 19.2285 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42368500 1888.9817 10528.0441 6811.9011 66.5254 -67733.1026 -589.6350 0.0000 0.0000 21949.9076 -27077.3777 310.1852 -49027.2853 -26911.4098 311.7745 65.7265 75.7232 310298.1197 12.4423 12.3431 LDB: ============= START OF LOAD BALANCING ============== 10836.6 LDB: ============== END OF LOAD BALANCING =============== 10836.6 LDB: =============== DONE WITH MIGRATION ================ 10836.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10836.9 LDB: Largest compute 2941 load 0.037591 is 12.4% of average load 0.302192 LDB: Average compute 0.011369 is 3.8% of average load 0.302192 LDB: TIME 10836.9 LOAD: AVG 0.302192 MAX 0.336175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10836.9 LOAD: AVG 0.302192 MAX 0.336175 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10836.9 LOAD: AVG 0.302192 MAX 0.31996 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10836.9 LDB: =============== DONE WITH MIGRATION ================ 10836.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42369000 -223.426 -57.8473 413.532 -57.8473 -467.947 -30.7932 413.532 -30.7932 -848.997 GPRESSURE: 42369000 -167.953 -192.172 304.799 -185.266 -603.511 -14.2939 387.293 -287.122 -736.753 PRESSAVG: 42369000 75.2184 -5.1736 24.4162 -5.1736 -64.1438 -33.5479 24.4162 -33.5479 18.0744 GPRESSAVG: 42369000 72.003 -3.36665 23.0286 -6.36897 -61.4344 -32.9178 26.3466 -31.2988 17.4671 TIMING: 42369000 CPU: 10839.1, 0.00899446/step Wall: 10839.1, 0.00899446/step, 19.0658 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42369000 1845.7194 10327.5308 6854.5673 79.8507 -67652.3486 -675.2944 0.0000 0.0000 21717.8174 -27502.1575 306.9054 -49219.9749 -27330.9335 311.4688 -513.4565 -502.7388 311881.4865 9.7163 9.3452 PRESSURE: 42369500 -78.2943 90.2931 381.887 90.2931 -114.074 -279.216 381.887 -279.216 -40.6321 GPRESSURE: 42369500 -69.6626 100.12 668.078 99.0156 -131.189 -204.862 206.986 -302.886 91.7979 PRESSAVG: 42369500 59.0064 47.2934 1.30775 47.2934 -47.5221 35.8519 1.30775 35.8519 -17.077 GPRESSAVG: 42369500 59.86 46.3297 2.53367 44.6562 -46.7552 37.7304 0.548348 35.2923 -15.5479 TIMING: 42369500 CPU: 10843.6, 0.00901493/step Wall: 10843.6, 0.00901493/step, 19.1079 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42369500 1806.0351 10445.0752 6819.1290 82.1736 -67757.1773 -741.5359 0.0000 0.0000 22085.9779 -27260.3225 312.1081 -49346.3003 -27089.2627 310.4431 -77.6666 -36.3511 309529.7973 -1.8642 -0.8144 WRITING COORDINATES TO DCD FILE AT STEP 42370000 WRITING COORDINATES TO RESTART FILE AT STEP 42370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42370000 -493.54 509.728 248.028 509.728 -181.932 -212.293 248.028 -212.293 397.339 GPRESSURE: 42370000 -531.404 465.237 255.332 549.877 -24.45 -178.611 280.676 -206.942 329.043 PRESSAVG: 42370000 -14.4961 22.3104 41.7243 22.3104 9.48563 -34.978 41.7243 -34.978 23.5833 GPRESSAVG: 42370000 -15.4376 21.3596 41.7636 24.221 9.44507 -37.6891 43.6699 -35.9085 22.593 TIMING: 42370000 CPU: 10848.1, 0.00899711/step Wall: 10848.1, 0.00899711/step, 19.0689 hours remaining, 3695.937500 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: 42370000 1885.5094 10361.4422 6856.6845 90.6779 -67540.1318 -636.7400 0.0000 0.0000 21862.1491 -27120.4087 308.9451 -48982.5578 -26962.1009 310.3142 -92.7108 -75.6037 312228.9798 6.1909 5.5335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42370000 LDB: ============= START OF LOAD BALANCING ============== 10851 LDB: ============== END OF LOAD BALANCING =============== 10851 LDB: =============== DONE WITH MIGRATION ================ 10851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10851.3 LDB: Largest compute 104 load 0.036399 is 12.1% of average load 0.300713 LDB: Average compute 0.011338 is 3.8% of average load 0.300713 LDB: TIME 10851.3 LOAD: AVG 0.300713 MAX 0.330881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10851.3 LOAD: AVG 0.300713 MAX 0.330881 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10851.3 LOAD: AVG 0.300713 MAX 0.317951 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10851.4 LDB: =============== DONE WITH MIGRATION ================ 10851.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42370500 -21.2312 128.354 89.236 128.354 257.984 -18.7401 89.236 -18.7401 -613.158 GPRESSURE: 42370500 -3.04485 91.0877 243.263 255.289 261.065 -72.3993 52.8279 -192.135 -673.558 PRESSAVG: 42370500 28.6497 56.1889 35.9471 56.1889 -51.0693 -40.3262 35.9471 -40.3262 47.5431 GPRESSAVG: 42370500 27.6432 56.4326 34.8888 57.0346 -51.7759 -39.4834 39.2326 -42.2572 47.2241 TIMING: 42370500 CPU: 10852.7, 0.00906976/step Wall: 10852.7, 0.00906976/step, 19.2216 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42370500 1868.9824 10309.2254 6835.7583 80.7088 -67519.5893 -718.0105 0.0000 0.0000 22195.1091 -26947.8158 313.6503 -49142.9249 -26769.6401 312.0222 -125.4684 -138.5126 310601.3022 8.3745 7.6971 PRESSURE: 42371000 708.986 -32.9036 106.516 -32.9036 440.264 131.124 106.516 131.124 -98.8936 GPRESSURE: 42371000 692.475 -68.5121 14.8387 123.221 396.32 248.391 181.412 126.693 25.971 PRESSAVG: 42371000 23.6086 -2.06971 2.17971 -2.06971 -62.4528 22.8998 2.17971 22.8998 -11.3734 GPRESSAVG: 42371000 24.2355 -2.09273 5.46684 -0.978192 -63.6813 23.0288 0.570411 26.3481 -9.18044 TIMING: 42371000 CPU: 10857.2, 0.00902438/step Wall: 10857.2, 0.00902438/step, 19.1242 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42371000 1807.5984 10346.2276 6836.3836 80.6426 -67880.5321 -382.9313 0.0000 0.0000 22128.7321 -27063.8791 312.7123 -49192.6112 -26888.6784 312.4518 350.1186 371.5886 311488.0576 -16.7392 -16.2087 PRESSURE: 42371500 576.421 -6.45891 275.776 -6.45891 683.275 -125.622 275.776 -125.622 178.295 GPRESSURE: 42371500 650.543 47.2024 250.292 -53.4936 608.779 -132.694 183.928 -153.362 225.333 PRESSAVG: 42371500 -35.8132 48.6399 25.7781 48.6399 43.4319 15.3466 25.7781 15.3466 -46.0539 GPRESSAVG: 42371500 -35.4002 48.855 24.5391 48.563 41.9197 14.5705 25.6956 13.8288 -47.6814 TIMING: 42371500 CPU: 10861.7, 0.00907273/step Wall: 10861.7, 0.00907273/step, 19.2254 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42371500 1887.4200 10425.8395 6833.3895 85.4674 -67820.0864 -483.9537 0.0000 0.0000 21870.3234 -27201.6002 309.0606 -49071.9236 -27020.2092 310.9731 479.3302 494.8850 310141.8425 -12.8117 -13.7206 LDB: ============= START OF LOAD BALANCING ============== 10865.4 LDB: ============== END OF LOAD BALANCING =============== 10865.4 LDB: =============== DONE WITH MIGRATION ================ 10865.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10865.8 LDB: Largest compute 136 load 0.038468 is 12.8% of average load 0.300885 LDB: Average compute 0.011375 is 3.8% of average load 0.300885 LDB: TIME 10865.8 LOAD: AVG 0.300885 MAX 0.322345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10865.8 LOAD: AVG 0.300885 MAX 0.322345 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10865.8 LOAD: AVG 0.300885 MAX 0.318845 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10865.8 LDB: =============== DONE WITH MIGRATION ================ 10865.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42372000 -205.97 -0.299126 -58.3681 -0.299126 90.9983 -218.999 -58.3681 -218.999 1067.23 GPRESSURE: 42372000 -94.1948 23.3232 -2.73063 159.632 69.7108 -297.83 -185.204 -174.748 1031.94 PRESSAVG: 42372000 -2.2778 -2.19686 0.682487 -2.19686 28.5745 -36.908 0.682487 -36.908 23.3437 GPRESSAVG: 42372000 -2.7578 -3.30953 1.12409 -1.64397 28.4633 -37.7745 1.63282 -36.9723 22.6753 TIMING: 42372000 CPU: 10866.2, 0.00897614/step Wall: 10866.2, 0.00897614/step, 19.0194 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42372000 1899.8662 10448.3625 6883.7065 88.0042 -67918.3305 -514.4463 0.0000 0.0000 22143.7243 -26969.1131 312.9241 -49112.8374 -26805.0384 311.1406 317.4188 335.8183 310031.4938 16.5468 16.1269 PRESSURE: 42372500 -366.621 176.133 244.411 176.133 -138.274 287.033 244.411 287.033 301.717 GPRESSURE: 42372500 -295.147 239.636 204.541 207.091 -102.66 415.866 476.882 229.148 260.86 PRESSAVG: 42372500 -45.305 2.65942 8.05582 2.65942 45.9413 36.293 8.05582 36.293 -50.9812 GPRESSAVG: 42372500 -45.9611 3.68938 7.25437 2.65876 44.6223 34.4299 9.50092 34.7882 -49.9885 TIMING: 42372500 CPU: 10870.7, 0.00896362/step Wall: 10870.7, 0.00896362/step, 18.9917 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42372500 1868.6937 10365.8752 6833.2071 77.5797 -67375.7757 -932.9482 0.0000 0.0000 21917.3753 -27245.9929 309.7255 -49163.3682 -27074.4107 310.9263 -67.7259 -45.6494 312142.8722 -16.7816 -17.1091 PRESSURE: 42373000 -1609.3 -121.195 155.826 -121.195 -189.035 -311.016 155.826 -311.016 -730.84 GPRESSURE: 42373000 -1376.12 61.7519 56.5092 -181.72 -273.261 -289.322 389.881 -320.233 -841.584 PRESSAVG: 42373000 6.18316 23.2244 30.2677 23.2244 1.23823 45.3119 30.2677 45.3119 18.0158 GPRESSAVG: 42373000 7.78782 26.2718 31.7222 23.9983 0.743443 44.7063 28.8465 45.935 18.2444 TIMING: 42373000 CPU: 10875.2, 0.00896471/step Wall: 10875.2, 0.00896471/step, 18.9927 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42373000 1902.1594 10233.4173 6839.0565 89.6701 -67545.4606 -847.6801 0.0000 0.0000 21861.2421 -27467.5952 308.9323 -49328.8373 -27299.9816 309.5760 -843.0577 -830.3233 310663.0465 8.4791 8.9252 LDB: ============= START OF LOAD BALANCING ============== 10879.8 LDB: ============== END OF LOAD BALANCING =============== 10879.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10879.8 LDB: ============= START OF LOAD BALANCING ============== 10880.2 LDB: Largest compute 107 load 0.036611 is 12.1% of average load 0.301663 LDB: Average compute 0.011366 is 3.8% of average load 0.301663 LDB: TIME 10880.2 LOAD: AVG 0.301663 MAX 0.333846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10880.2 LOAD: AVG 0.301663 MAX 0.333846 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10880.2 LOAD: AVG 0.301663 MAX 0.319723 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10880.2 LDB: =============== DONE WITH MIGRATION ================ 10880.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42373500 863.73 -31.849 -32.9636 -31.849 884.656 337.501 -32.9636 337.501 252.366 GPRESSURE: 42373500 910.464 -8.23381 -24.3156 -233.889 802.847 414.843 142.745 264.764 311.305 PRESSAVG: 42373500 -10.036 9.94061 37.4605 9.94061 -12.3036 11.8894 37.4605 11.8894 -13.8341 GPRESSAVG: 42373500 -9.29747 10.8333 38.0531 10.1423 -12.3285 14.2234 39.0673 11.4369 -14.2332 TIMING: 42373500 CPU: 10879.7, 0.00902474/step Wall: 10879.7, 0.00902474/step, 19.1187 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42373500 1845.5600 10255.9865 6819.7025 77.6842 -67590.8418 -734.5694 0.0000 0.0000 21795.4397 -27531.0383 308.0024 -49326.4780 -27352.1591 308.9573 666.9173 674.8719 309900.2980 -12.0579 -11.9530 PRESSURE: 42374000 470.538 -137.833 -677.838 -137.833 -554.73 -4.35795 -677.838 -4.35795 -397.847 GPRESSURE: 42374000 376.268 71.9979 -451.919 -60.4236 -410.47 -40.2643 -514.438 10.9741 -400.902 PRESSAVG: 42374000 -2.08943 75.767 1.28157 75.767 -17.6027 94.4842 1.28157 94.4842 -38.596 GPRESSAVG: 42374000 -2.00823 74.3701 2.37188 76.6283 -18.9135 92.5549 -2.14891 92.2758 -39.8431 TIMING: 42374000 CPU: 10884.2, 0.00899775/step Wall: 10884.2, 0.00899775/step, 19.0602 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42374000 1888.6833 10407.2769 6823.3275 86.1975 -67867.8528 -677.1374 0.0000 0.0000 22094.9313 -27244.5736 312.2346 -49339.5049 -27062.9525 309.7179 -160.6795 -145.0346 309481.0390 -19.4294 -20.2549 PRESSURE: 42374500 -9.93854 165.444 249.979 165.444 394.182 -275.295 249.979 -275.295 -57.3578 GPRESSURE: 42374500 104.242 282.778 112.535 272.35 410.555 -356.487 111.224 -102.329 -97.8557 PRESSAVG: 42374500 -5.154 73.1185 52.1831 73.1185 71.6772 20.5442 52.1831 20.5442 -1.32434 GPRESSAVG: 42374500 -5.97891 70.6149 52.5619 69.9942 71.0709 19.5165 50.9003 22.6776 -0.168149 TIMING: 42374500 CPU: 10888.7, 0.00897437/step Wall: 10888.7, 0.00897437/step, 19.0095 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42374500 1808.4774 10354.6942 6818.2457 80.7788 -67651.8657 -781.4796 0.0000 0.0000 21794.6679 -27576.4813 307.9915 -49371.1492 -27409.9233 309.2926 108.9619 138.9807 309464.5178 21.7330 21.6413 LDB: ============= START OF LOAD BALANCING ============== 10894.2 LDB: ============== END OF LOAD BALANCING =============== 10894.2 LDB: =============== DONE WITH MIGRATION ================ 10894.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10894.6 LDB: Largest compute 2520 load 0.037062 is 12.4% of average load 0.299215 LDB: Average compute 0.011311 is 3.8% of average load 0.299215 LDB: TIME 10894.6 LOAD: AVG 0.299215 MAX 0.32774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10894.6 LOAD: AVG 0.299215 MAX 0.32774 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10894.6 LOAD: AVG 0.299215 MAX 0.316993 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10894.6 LDB: =============== DONE WITH MIGRATION ================ 10894.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42375000 WRITING COORDINATES TO RESTART FILE AT STEP 42375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42375000 -481.7 402.48 -117.183 402.48 45.0454 159.204 -117.183 159.204 -24.1699 GPRESSURE: 42375000 -336.934 228.139 -339.273 288.829 92.496 107.684 -122.727 -65.6258 -120.148 PRESSAVG: 42375000 -13.5259 -0.788765 -11.1732 -0.788765 5.42442 -3.58257 -11.1732 -3.58257 -15.7826 GPRESSAVG: 42375000 -13.312 -1.73017 -11.4674 -0.862543 5.54997 -3.25029 -8.49655 -3.18112 -14.863 TIMING: 42375000 CPU: 10893.2, 0.00903891/step Wall: 10893.2, 0.00903891/step, 19.1449 hours remaining, 3695.937500 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: 42375000 1861.4810 10358.6731 6773.4427 88.2959 -67937.3057 -420.7639 0.0000 0.0000 21966.9614 -27309.2155 310.4262 -49276.1769 -27151.3505 309.1135 -153.6081 -121.5286 310827.3792 -7.9614 -7.5417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42375000 WRITING VELOCITIES TO RESTART FILE AT STEP 42375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42375500 -286.544 152.597 -32.1793 152.597 -303.688 346.513 -32.1793 346.513 -449.782 GPRESSURE: 42375500 -381.179 181.975 -32.8775 96.2109 -286.224 328.324 0.656 432.202 -324.064 PRESSAVG: 42375500 -42.1672 -13.0049 -1.17615 -13.0049 61.3611 22.2147 -1.17615 22.2147 -7.31277 GPRESSAVG: 42375500 -42.0054 -13.7689 -2.94035 -13.3785 62.2495 20.5453 -4.11478 20.7183 -7.69003 TIMING: 42375500 CPU: 10897.7, 0.00899814/step Wall: 10897.7, 0.00899814/step, 19.0573 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42375500 1857.0239 10330.4286 6863.7932 81.8861 -67640.9206 -860.3819 0.0000 0.0000 22087.4462 -27280.7244 312.1289 -49368.1706 -27120.5614 310.6096 -346.6714 -330.4890 310965.6377 3.9604 4.1847 PRESSURE: 42376000 -381.622 267.024 45.6484 267.024 -14.4923 -487.009 45.6484 -487.009 466.369 GPRESSURE: 42376000 -315.076 211.959 -32.5708 165.445 -80.6908 -461.786 39.4107 -476.116 429.15 PRESSAVG: 42376000 -66.9166 64.606 68.6669 64.606 116.416 21.9479 68.6669 21.9479 32.087 GPRESSAVG: 42376000 -66.3792 63.9125 69.6168 65.2267 117.808 23.6219 68.1885 21.5073 30.4524 TIMING: 42376000 CPU: 10902.2, 0.00896771/step Wall: 10902.2, 0.00896771/step, 18.9916 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42376000 1848.0527 10336.7375 6848.5537 83.3435 -67905.7795 -640.4352 0.0000 0.0000 21844.0881 -27585.4393 308.6898 -49429.5273 -27418.1346 309.3147 23.4184 11.1275 310439.2831 27.1954 27.2937 PRESSURE: 42376500 214.455 517.604 -364.015 517.604 -274.317 108.867 -364.015 108.867 781.681 GPRESSURE: 42376500 112.625 716.128 -371.298 484.274 -71.3561 196.516 -71.275 10.7272 768.727 PRESSAVG: 42376500 -40.6684 93.9262 38.9522 93.9262 32.2959 -9.50426 38.9522 -9.50426 23.0418 GPRESSAVG: 42376500 -40.527 95.191 37.7326 95.6785 32.1362 -9.05275 41.182 -6.71602 23.227 TIMING: 42376500 CPU: 10906.6, 0.00894063/step Wall: 10906.6, 0.00894063/step, 18.933 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42376500 1873.2758 10220.2057 6860.1731 80.4013 -68074.0071 -420.9985 0.0000 0.0000 21989.3996 -27471.5500 310.7433 -49460.9496 -27288.6070 308.7349 240.6065 269.9987 310257.3199 4.8897 4.9454 LDB: ============= START OF LOAD BALANCING ============== 10908.6 LDB: ============== END OF LOAD BALANCING =============== 10908.6 LDB: =============== DONE WITH MIGRATION ================ 10908.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10908.9 LDB: Largest compute 2501 load 0.038637 is 12.8% of average load 0.301565 LDB: Average compute 0.011363 is 3.8% of average load 0.301565 LDB: TIME 10908.9 LOAD: AVG 0.301565 MAX 0.327251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10908.9 LOAD: AVG 0.301565 MAX 0.327251 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10908.9 LOAD: AVG 0.301565 MAX 0.317261 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10908.9 LDB: =============== DONE WITH MIGRATION ================ 10908.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42377000 5.64861 56.4627 -1.01605 56.4627 510.737 -15.9196 -1.01605 -15.9196 -44.2293 GPRESSURE: 42377000 138.316 118.24 212.229 -103.16 505.606 126.284 29.8429 -184.898 -79.2355 PRESSAVG: 42377000 26.2686 41.1522 30.0056 41.1522 16.0054 -33.1017 30.0056 -33.1017 10.8729 GPRESSAVG: 42377000 26.5697 42.135 30.7353 41.7268 16.5462 -32.7592 31.1938 -35.6663 8.72779 TIMING: 42377000 CPU: 10911.1, 0.00892936/step Wall: 10911.1, 0.00892936/step, 18.9079 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42377000 1923.4415 10374.1063 6861.2196 73.1524 -67979.5268 -586.0699 0.0000 0.0000 21740.6422 -27593.0349 307.2280 -49333.6770 -27423.6100 309.4954 157.3855 188.2288 309219.9064 17.7157 17.2812 PRESSURE: 42377500 328.583 -130.004 -87.7678 -130.004 128.389 159.034 -87.7678 159.034 956.399 GPRESSURE: 42377500 270.359 -168.383 -169.12 -37.573 224.061 64.0026 -54.0415 82.1395 935.538 PRESSAVG: 42377500 0.413679 42.816 59.5942 42.816 50.3574 -28.4986 59.5942 -28.4986 -6.34026 GPRESSAVG: 42377500 -0.127484 43.727 57.4246 43.5451 49.584 -28.0376 59.0467 -28.8486 -4.96849 TIMING: 42377500 CPU: 10915.5, 0.00890923/step Wall: 10915.5, 0.00890923/step, 18.8641 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42377500 1823.0140 10367.6284 6862.2597 92.0090 -67722.8939 -650.6434 0.0000 0.0000 21818.1692 -27410.4570 308.3236 -49228.6262 -27240.0385 310.2876 471.1236 476.6524 309764.2101 14.8103 14.8294 PRESSURE: 42378000 884.954 -35.3125 435.943 -35.3125 254.187 191.722 435.943 191.722 431.998 GPRESSURE: 42378000 756.79 -17.5845 339.734 -149.586 450.378 200.295 543.269 163.836 381.957 PRESSAVG: 42378000 56.7847 -7.61703 36.0631 -7.61703 -25.0086 -20.4436 36.0631 -20.4436 36.6322 GPRESSAVG: 42378000 55.1919 -6.86167 35.6033 -7.09928 -25.3007 -19.8452 35.4671 -20.3028 36.8294 TIMING: 42378000 CPU: 10920, 0.00888494/step Wall: 10920, 0.00888494/step, 18.8114 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42378000 1904.3712 10243.5035 6862.2367 82.3310 -67854.2647 -525.0981 0.0000 0.0000 22069.3566 -27217.5639 311.8732 -49286.9205 -27045.4442 309.6923 523.7129 529.7084 310347.2611 22.8028 22.2402 LDB: ============= START OF LOAD BALANCING ============== 10922.8 LDB: ============== END OF LOAD BALANCING =============== 10922.8 LDB: =============== DONE WITH MIGRATION ================ 10922.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10923.2 LDB: Largest compute 2485 load 0.036563 is 12.2% of average load 0.300132 LDB: Average compute 0.011312 is 3.8% of average load 0.300132 LDB: TIME 10923.2 LOAD: AVG 0.300132 MAX 0.332238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10923.2 LOAD: AVG 0.300132 MAX 0.332238 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10923.2 LOAD: AVG 0.300132 MAX 0.317994 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10923.2 LDB: =============== DONE WITH MIGRATION ================ 10923.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42378500 196.813 -292.119 202.666 -292.119 -49.876 163.588 202.666 163.588 -355.242 GPRESSURE: 42378500 135.549 -102.934 126.731 -262.277 4.48461 293.934 477.567 79.3129 -272.989 PRESSAVG: 42378500 62.9588 20.9381 8.20449 20.9381 -4.35693 22.1875 8.20449 22.1875 49.4693 GPRESSAVG: 42378500 62.3745 21.5192 9.04317 20.9808 -5.12601 21.8186 7.57452 22.5685 47.7509 TIMING: 42378500 CPU: 10924.5, 0.00894133/step Wall: 10924.5, 0.00894133/step, 18.9295 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42378500 1885.7034 10307.9117 6885.8780 79.8954 -68008.2745 -490.4756 0.0000 0.0000 21941.2822 -27398.0794 310.0633 -49339.3616 -27238.2763 310.0633 -69.4349 -44.3185 310125.2773 36.0237 34.9998 PRESSURE: 42379000 -104.311 -302.453 154.396 -302.453 231.384 -120.52 154.396 -120.52 270.06 GPRESSURE: 42379000 -1.22501 -273.26 75.7161 -307.828 130.745 -53.5428 138.654 -145.233 287.542 PRESSAVG: 42379000 17.9384 23.4719 0.929676 23.4719 -42.7604 -21.2467 0.929676 -21.2467 -8.55782 GPRESSAVG: 42379000 16.2104 22.6066 0.503239 24.2946 -45.1781 -22.1963 -0.212043 -19.629 -7.80046 TIMING: 42379000 CPU: 10928.9, 0.00894172/step Wall: 10928.9, 0.00894172/step, 18.9291 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42379000 1907.0328 10355.9613 6805.5807 85.7810 -67729.9660 -632.4187 0.0000 0.0000 21945.6028 -27262.4261 310.1244 -49208.0289 -27085.5973 310.6984 132.3773 139.0206 311119.2664 -11.1266 -12.2561 PRESSURE: 42379500 8.13144 -112.778 -154.529 -112.778 -594.656 -280.6 -154.529 -280.6 25.3134 GPRESSURE: 42379500 -19.2169 -47.6809 -197.697 -21.2656 -583.188 -210.238 -213.442 -140.611 114.289 PRESSAVG: 42379500 -6.21852 -3.92182 -0.870919 -3.92182 21.415 1.35902 -0.870919 1.35902 -6.2061 GPRESSAVG: 42379500 -4.77855 -3.08008 -2.61889 -4.57074 21.3895 2.55911 0.569321 1.36854 -6.26596 TIMING: 42379500 CPU: 10933.4, 0.00890482/step Wall: 10933.4, 0.00890482/step, 18.8498 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42379500 1803.5562 10318.0904 6829.3670 76.9367 -67654.0056 -803.6829 0.0000 0.0000 21851.0889 -27578.6492 308.7888 -49429.7381 -27411.0592 309.3681 -187.0704 -162.7053 310522.3295 2.9968 3.4483 LDB: ============= START OF LOAD BALANCING ============== 10937.1 LDB: ============== END OF LOAD BALANCING =============== 10937.1 LDB: =============== DONE WITH MIGRATION ================ 10937.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10937.5 LDB: Largest compute 2501 load 0.038388 is 12.8% of average load 0.300063 LDB: Average compute 0.011337 is 3.8% of average load 0.300063 LDB: TIME 10937.5 LOAD: AVG 0.300063 MAX 0.324343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10937.5 LOAD: AVG 0.300063 MAX 0.324343 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10937.5 LOAD: AVG 0.300063 MAX 0.317923 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10937.5 LDB: =============== DONE WITH MIGRATION ================ 10937.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42380000 WRITING COORDINATES TO RESTART FILE AT STEP 42380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42380000 -415.519 -26.0893 -96.9975 -26.0893 167.995 -109.524 -96.9975 -109.524 272.512 GPRESSURE: 42380000 -315.653 198.931 -66.6331 -113.683 308.415 -105.07 237.477 -151.885 152.191 PRESSAVG: 42380000 61.6368 47.9035 -8.71434 47.9035 -21.0851 23.5072 -8.71434 23.5072 48.7059 GPRESSAVG: 42380000 62.4959 47.2856 -8.98372 48.5067 -19.4238 24.7551 -9.47037 23.0441 49.2599 TIMING: 42380000 CPU: 10937.9, 0.00899973/step Wall: 10937.9, 0.00899973/step, 19.0494 hours remaining, 3695.937500 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: 42380000 1897.8489 10358.6643 6799.5877 78.3152 -67582.6824 -729.3046 0.0000 0.0000 21889.1324 -27288.4384 309.3264 -49177.5708 -27126.2181 308.8248 8.3294 48.3177 311570.3378 29.7526 30.7774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42380000 PRESSURE: 42380500 149.522 268.267 -50.9728 268.267 -22.2342 -317.408 -50.9728 -317.408 734.965 GPRESSURE: 42380500 228.526 324.644 -143.55 172.35 145.841 -249.293 124.569 -282.216 586.69 PRESSAVG: 42380500 42.3871 37.4152 -16.4093 37.4152 -76.4412 -14.7209 -16.4093 -14.7209 -1.82619 GPRESSAVG: 42380500 42.5253 36.846 -16.7399 37.4051 -75.2871 -17.1063 -14.5156 -11.2145 -2.34443 TIMING: 42380500 CPU: 10942.3, 0.00891517/step Wall: 10942.3, 0.00891517/step, 18.8692 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42380500 1873.6263 10437.2889 6872.4624 87.0429 -67983.8419 -441.2304 0.0000 0.0000 21808.6125 -27346.0393 308.1885 -49154.6518 -27185.4542 309.4549 287.4175 320.3521 309699.6994 -11.9601 -11.7021 PRESSURE: 42381000 117.694 -97.6725 -18.0001 -97.6725 -180.672 271.002 -18.0001 271.002 -390.526 GPRESSURE: 42381000 175.386 -107.537 -55.659 34.4524 -126.516 174.725 17.8676 357.57 -386.421 PRESSAVG: 42381000 -16.2721 7.12618 -9.06395 7.12618 41.0103 -30.7698 -9.06395 -30.7698 20.3118 GPRESSAVG: 42381000 -13.7404 10.2679 -8.90611 7.17238 41.3936 -30.3627 -11.4868 -30.6638 20.0913 TIMING: 42381000 CPU: 10946.8, 0.00888773/step Wall: 10946.8, 0.00888773/step, 18.8099 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42381000 1828.9675 10301.3179 6847.7604 74.7076 -68019.7682 -519.3738 0.0000 0.0000 21839.8563 -27646.5324 308.6300 -49486.3887 -27474.9911 308.6549 -151.1682 -112.5169 310845.3980 15.0167 15.9148 LDB: ============= START OF LOAD BALANCING ============== 10951.4 LDB: ============== END OF LOAD BALANCING =============== 10951.4 LDB: =============== DONE WITH MIGRATION ================ 10951.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10951.8 LDB: Largest compute 280 load 0.037373 is 12.4% of average load 0.301545 LDB: Average compute 0.011361 is 3.8% of average load 0.301545 LDB: TIME 10951.8 LOAD: AVG 0.301545 MAX 0.321595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10951.8 LOAD: AVG 0.301545 MAX 0.321595 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10951.8 LOAD: AVG 0.301545 MAX 0.319496 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10951.8 LDB: =============== DONE WITH MIGRATION ================ 10951.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42381500 -410.877 50.1017 113.889 50.1017 -719.18 87.7876 113.889 87.7876 -269.341 GPRESSURE: 42381500 -366.281 75.8103 -30.7514 65.2877 -744.186 153.274 -37.6061 59.3935 -234.678 PRESSAVG: 42381500 45.5818 -6.36454 -63.4095 -6.36454 2.45198 17.5604 -63.4095 17.5604 11.4487 GPRESSAVG: 42381500 43.8197 -5.37378 -63.7303 -6.07314 1.49209 16.8422 -62.364 16.3758 11.6144 TIMING: 42381500 CPU: 10951.3, 0.00897633/step Wall: 10951.3, 0.00897633/step, 18.9961 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42381500 1866.1857 10332.6101 6857.1141 79.7450 -67502.8536 -923.7241 0.0000 0.0000 21843.5902 -27447.3325 308.6828 -49290.9228 -27276.7432 308.7793 -466.4659 -448.3816 309498.1492 19.8275 18.9754 PRESSURE: 42382000 -200.679 -173.735 -167.254 -173.735 454.178 1.43222 -167.254 1.43222 -24.0231 GPRESSURE: 42382000 -195.744 -97.3202 -210.5 -252.135 269.287 -18.2962 237.162 294.361 136.438 PRESSAVG: 42382000 -2.9522 7.75287 56.4718 7.75287 -50.0162 47.1698 56.4718 47.1698 15.0715 GPRESSAVG: 42382000 -1.52977 8.66595 55.5456 8.3083 -52.3735 48.7183 56.1018 46.1108 15.3046 TIMING: 42382000 CPU: 10955.7, 0.00891549/step Wall: 10955.7, 0.00891549/step, 18.8662 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42382000 1846.0498 10339.2949 6888.2672 80.2165 -67774.2824 -738.6801 0.0000 0.0000 21663.7299 -27695.4041 306.1411 -49359.1341 -27529.9090 309.2915 76.4918 69.9938 310756.8677 -12.6323 -12.8662 PRESSURE: 42382500 -170.307 128.31 -241.484 128.31 176.894 45.5328 -241.484 45.5328 727.409 GPRESSURE: 42382500 -112.15 197.245 -302.213 176.081 240.762 -72.1946 -10.3129 83.1592 678.86 PRESSAVG: 42382500 -13.8858 48.9109 -2.61163 48.9109 27.8788 40.2407 -2.61163 40.2407 31.8789 GPRESSAVG: 42382500 -13.8973 48.3767 -3.88214 49.0779 27.5447 38.3805 -1.62582 39.2126 32.9623 TIMING: 42382500 CPU: 10960.2, 0.00895663/step Wall: 10960.2, 0.00895663/step, 18.952 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42382500 1850.4775 10267.3571 6812.6533 81.9912 -68071.6630 -645.8013 0.0000 0.0000 21867.2543 -27837.7309 309.0172 -49704.9852 -27671.2688 308.1905 244.6653 269.1572 309640.2525 15.2906 15.5366 LDB: ============= START OF LOAD BALANCING ============== 10965.8 LDB: ============== END OF LOAD BALANCING =============== 10965.8 LDB: =============== DONE WITH MIGRATION ================ 10965.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10966.1 LDB: Largest compute 2511 load 0.038584 is 12.8% of average load 0.301379 LDB: Average compute 0.011374 is 3.8% of average load 0.301379 LDB: TIME 10966.1 LOAD: AVG 0.301379 MAX 0.323215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10966.1 LOAD: AVG 0.301379 MAX 0.323215 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10966.1 LOAD: AVG 0.301379 MAX 0.319128 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10966.1 LDB: =============== DONE WITH MIGRATION ================ 10966.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42383000 284.162 -57.3757 -306.229 -57.3757 204.542 -27.1253 -306.229 -27.1253 -72.7698 GPRESSURE: 42383000 346.707 92.6778 -247.506 -94.304 210.809 -5.96988 -164.308 -3.55408 -141.046 PRESSAVG: 42383000 2.84861 34.3639 78.9817 34.3639 -21.5224 56.7659 78.9817 56.7659 -55.3742 GPRESSAVG: 42383000 1.46276 35.1492 79.366 34.7267 -21.3352 56.7573 80.7339 61.2848 -55.1463 TIMING: 42383000 CPU: 10964.7, 0.00901977/step Wall: 10964.7, 0.00901977/step, 19.0843 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42383000 1886.6774 10337.5430 6896.7190 85.0033 -67730.4495 -661.5644 0.0000 0.0000 21844.0958 -27341.9755 308.6899 -49186.0713 -27168.3542 309.6276 138.6448 138.8235 309413.0071 -24.6827 -25.0062 PRESSURE: 42383500 372.628 99.2393 222.72 99.2393 295.636 145.376 222.72 145.376 16.4386 GPRESSURE: 42383500 427.23 253.922 230.424 178.463 210.157 51.5803 22.3134 128.524 94.8607 PRESSAVG: 42383500 3.54291 37.8684 -20.1395 37.8684 20.6807 71.545 -20.1395 71.545 -8.59484 GPRESSAVG: 42383500 3.62758 37.2424 -19.647 39.842 18.0478 72.1423 -20.5637 71.8077 -6.02798 TIMING: 42383500 CPU: 10969.2, 0.0089341/step Wall: 10969.2, 0.0089341/step, 18.9018 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42383500 1840.4805 10345.5742 6890.8651 76.7316 -67717.4594 -602.8654 0.0000 0.0000 21850.0800 -27316.5934 308.7745 -49166.6734 -27148.7250 308.9963 228.2344 244.0825 310090.6967 5.2096 5.2158 PRESSURE: 42384000 331.946 -106.38 -228.144 -106.38 600.964 -92.9308 -228.144 -92.9308 -175.711 GPRESSURE: 42384000 308.258 -54.4815 -164.324 -80.5116 542.484 -99.6185 16.633 -163.608 -113.425 PRESSAVG: 42384000 -18.3455 26.2394 18.3513 26.2394 64.3048 -8.84561 18.3513 -8.84561 -29.6312 GPRESSAVG: 42384000 -19.9613 24.4869 15.979 26.78 66.6081 -9.66946 19.1131 -8.4311 -29.3371 TIMING: 42384000 CPU: 10973.7, 0.00898567/step Wall: 10973.7, 0.00898567/step, 19.0097 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42384000 1840.4045 10124.3575 6856.4076 90.5624 -67852.9429 -581.3371 0.0000 0.0000 22187.7074 -27334.8406 313.5457 -49522.5480 -27152.5486 309.5282 252.3998 245.7719 310844.2555 5.4427 5.7699 PRESSURE: 42384500 25.9412 0.217249 -233.093 0.217249 325.763 315.308 -233.093 315.308 -287.559 GPRESSURE: 42384500 -80.5164 -7.27328 -230.141 -129.549 354.137 304.9 -391.131 153.904 -245.524 PRESSAVG: 42384500 -51.6147 4.04983 106.689 4.04983 113.951 -26.5573 106.689 -26.5573 59.4577 GPRESSAVG: 42384500 -53.4827 5.52818 107.15 3.42002 114.49 -28.8573 104.828 -27.0638 60.1042 TIMING: 42384500 CPU: 10978.2, 0.00902071/step Wall: 10978.2, 0.00902071/step, 19.0826 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42384500 1909.4132 10369.4705 6832.1700 87.8257 -67570.9904 -618.7209 0.0000 0.0000 22056.8685 -26933.9634 311.6967 -48990.8318 -26759.2427 311.0046 21.3815 9.3654 310842.7679 40.5981 40.3703 LDB: ============= START OF LOAD BALANCING ============== 10980.1 LDB: ============== END OF LOAD BALANCING =============== 10980.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10980.1 LDB: ============= START OF LOAD BALANCING ============== 10980.5 LDB: Largest compute 130 load 0.039839 is 13.2% of average load 0.301837 LDB: Average compute 0.011349 is 3.8% of average load 0.301837 LDB: TIME 10980.5 LOAD: AVG 0.301837 MAX 0.322633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10980.5 LOAD: AVG 0.301837 MAX 0.322633 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10980.5 LOAD: AVG 0.301837 MAX 0.319713 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10980.5 LDB: =============== DONE WITH MIGRATION ================ 10980.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42385000 WRITING COORDINATES TO RESTART FILE AT STEP 42385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42385000 -485.968 -294.494 285.347 -294.494 324.624 95.9073 285.347 95.9073 65.5258 GPRESSURE: 42385000 -290.533 -161.126 387.957 -211.549 283.733 66.6752 211.457 76.1452 -87.2207 PRESSAVG: 42385000 -96.0663 -13.322 48.613 -13.322 22.2753 10.8244 48.613 10.8244 -34.1926 GPRESSAVG: 42385000 -92.6734 -14.2623 52.3256 -14.9749 21.8397 10.9117 49.6849 12.1172 -35.3126 TIMING: 42385000 CPU: 10982.7, 0.00893183/step Wall: 10982.7, 0.00893183/step, 18.8933 hours remaining, 3695.937500 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: 42385000 1860.8331 10285.8553 6888.7666 84.6694 -67690.7277 -648.1756 0.0000 0.0000 22160.6277 -27058.1511 313.1630 -49218.7789 -26887.5538 312.2807 -31.9395 -31.3401 310793.5475 -35.9945 -35.3821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42385000 PRESSURE: 42385500 -0.533239 146.051 137.795 146.051 321.963 -88.952 137.795 -88.952 -82.1998 GPRESSURE: 42385500 149.36 123.953 4.26079 177.904 200.174 -162.089 3.28192 -166.216 -122.159 PRESSAVG: 42385500 45.2048 -34.1207 14.6267 -34.1207 -48.4421 -15.6445 14.6267 -15.6445 -51.2159 GPRESSAVG: 42385500 43.8973 -33.7999 14.6386 -35.8133 -47.5416 -15.2615 13.2947 -13.7397 -51.1781 TIMING: 42385500 CPU: 10987.1, 0.00893821/step Wall: 10987.1, 0.00893821/step, 18.9056 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42385500 1835.1540 10193.9756 6915.0545 77.1986 -67549.2826 -710.7747 0.0000 0.0000 22079.6510 -27159.0236 312.0187 -49238.6746 -26976.7001 310.7980 79.7433 75.7916 310552.2762 -18.1511 -18.2741 PRESSURE: 42386000 -18.1489 266.288 -201.992 266.288 70.6213 -41.7467 -201.992 -41.7467 -682.46 GPRESSURE: 42386000 -138.112 379.393 -273.837 154.718 104.599 -81.6649 -176.703 -113.026 -531.238 PRESSAVG: 42386000 74.2199 -2.92112 41.5895 -2.92112 -12.2224 61.0842 41.5895 61.0842 -25.4103 GPRESSAVG: 42386000 75.2861 -3.60096 41.6676 -4.01164 -13.7965 62.3579 41.4729 59.818 -25.274 TIMING: 42386000 CPU: 10991.6, 0.00899781/step Wall: 10991.6, 0.0089978/step, 19.0304 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42386000 1894.4047 10466.0850 6860.7287 89.0559 -67685.3035 -543.8979 0.0000 0.0000 21908.5102 -27010.4169 309.6002 -48918.9270 -26847.8071 310.8489 -209.9960 -188.2503 311750.0356 12.1957 12.0719 LDB: ============= START OF LOAD BALANCING ============== 10994.5 LDB: ============== END OF LOAD BALANCING =============== 10994.5 LDB: =============== DONE WITH MIGRATION ================ 10994.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 10994.8 LDB: Largest compute 2485 load 0.039128 is 13.0% of average load 0.300513 LDB: Average compute 0.011330 is 3.8% of average load 0.300513 LDB: TIME 10994.8 LOAD: AVG 0.300513 MAX 0.323883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 10994.8 LOAD: AVG 0.300513 MAX 0.323883 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 10994.8 LOAD: AVG 0.300513 MAX 0.318156 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 10994.8 LDB: =============== DONE WITH MIGRATION ================ 10994.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42386500 -279.889 149.79 12.9775 149.79 -291.811 -16.6683 12.9775 -16.6683 -222.924 GPRESSURE: 42386500 -252.242 36.5264 -40.2584 80.388 -242.892 -131.08 187.657 167.053 -227.045 PRESSAVG: 42386500 -5.1904 7.31496 94.4689 7.31496 -57.0362 -11.8818 94.4689 -11.8818 -5.67484 GPRESSAVG: 42386500 -5.32185 7.14364 93.9394 5.46456 -57.2305 -11.0549 91.9327 -12.9063 -5.318 TIMING: 42386500 CPU: 10996.1, 0.00901997/step Wall: 10996.1, 0.00901997/step, 19.076 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42386500 1823.0340 10406.8102 6867.5754 73.3716 -67438.7506 -853.7653 0.0000 0.0000 21940.2465 -27181.4781 310.0487 -49121.7246 -27010.9712 311.5855 -264.8745 -240.7264 312172.2117 -22.6338 -22.6234 PRESSURE: 42387000 -53.3571 -259.986 54.8783 -259.986 215.154 -19.6082 54.8783 -19.6082 599.318 GPRESSURE: 42387000 49.5928 -267.343 199.653 -174.71 83.6221 80.2578 -155.882 -106.676 663.948 PRESSAVG: 42387000 -3.0363 14.8363 52.9702 14.8363 8.78902 -15.3389 52.9702 -15.3389 31.0283 GPRESSAVG: 42387000 -1.61143 14.3542 51.6671 15.2016 9.1711 -14.158 54.0576 -14.1567 32.1208 TIMING: 42387000 CPU: 11000.6, 0.00895096/step Wall: 11000.6, 0.00895096/step, 18.9288 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42387000 1866.8794 10474.2533 6875.0021 74.5149 -67830.8176 -530.7058 0.0000 0.0000 21774.4110 -27296.4626 307.7052 -49070.8736 -27125.4817 311.1539 253.7052 265.7210 310750.1654 12.2603 13.2268 PRESSURE: 42387500 -369.621 -256.078 16.3961 -256.078 -77.1357 -67.9938 16.3961 -67.9938 175.323 GPRESSURE: 42387500 -228.607 -5.98462 -38.0121 -358.923 -8.90621 -90.1253 32.8435 -43.545 50.6936 PRESSAVG: 42387500 -20.0299 -21.9117 18.5345 -21.9117 3.71306 55.0979 18.5345 55.0979 43.7279 GPRESSAVG: 42387500 -16.816 -19.5912 20.3809 -21.6409 0.684168 54.5453 19.9554 54.8244 44.6893 TIMING: 42387500 CPU: 11005.1, 0.00894532/step Wall: 11005.1, 0.00894532/step, 18.9156 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42387500 1914.6106 10287.2969 6845.5763 77.5995 -67605.0765 -871.3223 0.0000 0.0000 21909.7494 -27441.5662 309.6177 -49351.3156 -27261.5422 310.4635 -90.4778 -62.2733 310363.7838 9.1370 9.5192 LDB: ============= START OF LOAD BALANCING ============== 11008.8 LDB: ============== END OF LOAD BALANCING =============== 11008.8 LDB: =============== DONE WITH MIGRATION ================ 11008.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11009.2 LDB: Largest compute 2485 load 0.037885 is 12.5% of average load 0.302503 LDB: Average compute 0.011394 is 3.8% of average load 0.302503 LDB: TIME 11009.2 LOAD: AVG 0.302503 MAX 0.324884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11009.2 LOAD: AVG 0.302503 MAX 0.324884 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11009.2 LOAD: AVG 0.302503 MAX 0.320622 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11009.2 LDB: =============== DONE WITH MIGRATION ================ 11009.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42388000 -237.486 -524.238 310.681 -524.238 750.948 -18.7315 310.681 -18.7315 -15.7439 GPRESSURE: 42388000 2.80451 -218.436 416.191 -541.376 525.264 8.27158 133.649 -57.9676 47.555 PRESSAVG: 42388000 -8.62191 3.15991 -14.0581 3.15991 32.9908 92.5602 -14.0581 92.5602 17.8715 GPRESSAVG: 42388000 -10.3475 0.826774 -15.3894 3.86416 32.5766 89.7784 -17.0122 91.5093 19.5297 TIMING: 42388000 CPU: 11009.6, 0.00897982/step Wall: 11009.6, 0.00897982/step, 18.9873 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42388000 1870.6995 10213.1736 6764.5588 78.1244 -67459.3529 -730.6445 0.0000 0.0000 22143.0338 -27120.4073 312.9144 -49263.4411 -26947.7928 310.4708 165.9062 191.8744 310171.7128 14.0801 13.9196 PRESSURE: 42388500 48.3142 -141.6 160.796 -141.6 83.7532 401.915 160.796 401.915 299.23 GPRESSURE: 42388500 240.389 -315.276 -0.517553 92.3557 68.4801 456.434 128.378 431.737 254.845 PRESSAVG: 42388500 -30.9791 -7.42648 15.6244 -7.42648 36.4584 24.1967 15.6244 24.1967 18.4754 GPRESSAVG: 42388500 -31.4337 -7.64012 14.3453 -6.50336 38.583 23.8792 16.5138 22.0203 18.789 TIMING: 42388500 CPU: 11014, 0.00891891/step Wall: 11014, 0.00891891/step, 18.8573 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42388500 1858.9974 10356.6686 6809.6046 82.9278 -67766.2143 -673.7848 0.0000 0.0000 21986.9240 -27344.8766 310.7083 -49331.8007 -27162.1808 309.9084 143.7656 187.9045 310215.0675 7.9849 8.6461 PRESSURE: 42389000 505.5 354.199 -53.7289 354.199 -272.052 263.956 -53.7289 263.956 504.9 GPRESSURE: 42389000 505.631 258.498 -191.121 393.203 -223.528 281.649 -72.8986 36.4415 530.836 PRESSAVG: 42389000 12.2798 12.5523 -56.7365 12.5523 -12.7985 44.3875 -56.7365 44.3875 11.7888 GPRESSAVG: 42389000 12.1087 14.0302 -58.5966 11.7616 -13.653 44.9218 -57.9113 44.4137 12.0708 TIMING: 42389000 CPU: 11018.5, 0.00896356/step Wall: 11018.5, 0.00896356/step, 18.9505 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42389000 1886.7883 10291.2863 6809.2374 89.3414 -68286.0733 -370.4395 0.0000 0.0000 22009.2169 -27570.6425 311.0234 -49579.8594 -27406.6671 309.4734 246.1158 270.9795 309218.7809 3.7567 3.5088 LDB: ============= START OF LOAD BALANCING ============== 11023.2 LDB: ============== END OF LOAD BALANCING =============== 11023.2 LDB: =============== DONE WITH MIGRATION ================ 11023.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11023.5 LDB: Largest compute 104 load 0.036861 is 12.2% of average load 0.301760 LDB: Average compute 0.011382 is 3.8% of average load 0.301760 LDB: TIME 11023.5 LOAD: AVG 0.30176 MAX 0.333607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11023.5 LOAD: AVG 0.30176 MAX 0.333607 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11023.5 LOAD: AVG 0.30176 MAX 0.31986 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11023.5 LDB: =============== DONE WITH MIGRATION ================ 11023.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42389500 -144.588 -227.511 48.5126 -227.511 24.9503 -94.4718 48.5126 -94.4718 -88.8288 GPRESSURE: 42389500 -102.899 -36.9708 -104.008 -119.318 124.341 -130.182 -19.3927 -28.6337 -171.921 PRESSAVG: 42389500 30.6878 24.1441 -3.64897 24.1441 -0.897685 -13.6355 -3.64897 -13.6355 24.9762 GPRESSAVG: 42389500 30.022 21.256 -1.77542 25.8595 -0.563712 -12.8558 -3.63561 -14.0941 25.0511 TIMING: 42389500 CPU: 11023, 0.00901696/step Wall: 11023, 0.00901696/step, 19.0621 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42389500 1841.9532 10345.9480 6831.2526 86.1532 -67884.6707 -661.7842 0.0000 0.0000 22015.7277 -27425.4202 311.1154 -49441.1479 -27247.5289 309.8573 -69.4888 -50.1599 309483.8587 18.2554 18.1698 WRITING COORDINATES TO DCD FILE AT STEP 42390000 WRITING COORDINATES TO RESTART FILE AT STEP 42390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42390000 57.2195 71.8696 122.724 71.8696 71.2198 27.3225 122.724 27.3225 78.6646 GPRESSURE: 42390000 -38.0095 19.7466 74.7639 84.1259 153.192 -39.3582 42.4062 -18.034 148.135 PRESSAVG: 42390000 33.5395 69.9689 2.53955 69.9689 -52.2143 -20.2549 2.53955 -20.2549 15.7536 GPRESSAVG: 42390000 33.4806 71.3488 3.17489 66.7595 -52.0266 -21.8517 0.793006 -22.0806 16.794 TIMING: 42390000 CPU: 11027.5, 0.0089868/step Wall: 11027.5, 0.0089868/step, 18.9971 hours remaining, 3695.937500 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: 42390000 1824.6967 10393.1087 6784.9493 85.2820 -67813.3747 -741.2731 0.0000 0.0000 21939.7457 -27526.8654 310.0416 -49466.6111 -27338.8392 309.9581 69.0346 87.7725 309723.8848 -0.9737 -0.5840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42390000 PRESSURE: 42390500 -155.932 -154.347 273.61 -154.347 -148.181 138.904 273.61 138.904 192.558 GPRESSURE: 42390500 -202.784 19.499 113.807 -13.3653 -40.237 198.425 156.307 203.9 151.427 PRESSAVG: 42390500 -37.419 16.5862 -0.407665 16.5862 7.41745 10.5827 -0.407665 10.5827 -30.2681 GPRESSAVG: 42390500 -39.5568 13.2739 0.365501 17.7623 6.36191 10.3402 1.4426 10.6668 -30.5352 TIMING: 42390500 CPU: 11032, 0.00899181/step Wall: 11032, 0.00899181/step, 19.0064 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42390500 1855.4005 10176.1544 6795.9504 77.8491 -67737.0005 -693.1887 0.0000 0.0000 21876.6123 -27648.2224 309.1495 -49524.8347 -27476.4512 307.4568 -37.1852 -30.5311 310400.0101 -20.0899 -21.2434 LDB: ============= START OF LOAD BALANCING ============== 11037.5 LDB: ============== END OF LOAD BALANCING =============== 11037.5 LDB: =============== DONE WITH MIGRATION ================ 11037.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11037.9 LDB: Largest compute 118 load 0.038273 is 12.7% of average load 0.301799 LDB: Average compute 0.011379 is 3.8% of average load 0.301799 LDB: TIME 11037.9 LOAD: AVG 0.301799 MAX 0.323782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11037.9 LOAD: AVG 0.301799 MAX 0.323782 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11037.9 LOAD: AVG 0.301799 MAX 0.319801 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11037.9 LDB: =============== DONE WITH MIGRATION ================ 11037.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42391000 -115.87 60.923 -134.329 60.923 -132.321 -70.7492 -134.329 -70.7492 -125.905 GPRESSURE: 42391000 61.6427 -20.2184 -102.957 -73.7127 -118.387 -7.469 -113.442 -271.819 -214.101 PRESSAVG: 42391000 17.0588 7.75273 -3.74303 7.75273 -20.643 -16.1964 -3.74303 -16.1964 0.701121 GPRESSAVG: 42391000 18.1169 10.0737 -3.78812 6.38912 -20.5405 -16.2361 -4.143 -16.7326 1.70562 TIMING: 42391000 CPU: 11036.5, 0.00899378/step Wall: 11036.5, 0.00899378/step, 19.0094 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42391000 1844.7398 10257.9431 6790.6220 82.0784 -67573.7277 -639.2316 0.0000 0.0000 21704.4113 -27533.1647 306.7160 -49237.5760 -27366.3079 307.2158 -124.6985 -90.2819 310426.0092 -0.9610 -0.2393 PRESSURE: 42391500 -257.092 -20.5283 -203.606 -20.5283 274.029 248.885 -203.606 248.885 404.422 GPRESSURE: 42391500 -198.478 -60.3869 -228.043 -60.3795 372.281 164.162 -70.7369 230.696 340.448 PRESSAVG: 42391500 12.8377 9.39151 -48.7839 9.39151 -18.5908 20.1773 -48.7839 20.1773 39.1607 GPRESSAVG: 42391500 11.4088 7.61911 -48.998 9.46644 -17.4013 17.2259 -46.5426 21.4439 37.7791 TIMING: 42391500 CPU: 11041, 0.0089749/step Wall: 11041, 0.0089749/step, 18.9682 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42391500 1881.3145 10341.4812 6828.9495 90.2471 -67811.8701 -591.8507 0.0000 0.0000 21981.5308 -27280.1977 310.6321 -49261.7286 -27109.0728 309.3553 140.4528 171.4169 310237.7875 11.1359 10.5955 PRESSURE: 42392000 32.5994 -301.993 218.606 -301.993 -152.989 -50.759 218.606 -50.759 -128.706 GPRESSURE: 42392000 108.16 -11.8248 220.205 -152.576 -148.917 78.1235 284.725 -52.7123 -176.713 PRESSAVG: 42392000 58.9528 -0.00892742 4.63838 -0.00892741 4.91306 -19.2453 4.63838 -19.2453 -1.79008 GPRESSAVG: 42392000 59.1744 0.911274 6.10359 0.0790415 3.21545 -19.0825 3.6593 -18.0095 -3.01578 TIMING: 42392000 CPU: 11045.5, 0.00901682/step Wall: 11045.5, 0.00901682/step, 19.0555 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42392000 1864.8461 10359.8883 6817.9306 87.2978 -67661.9230 -733.6781 0.0000 0.0000 22065.4651 -27200.1733 311.8182 -49265.6383 -27027.0365 309.9526 -83.0318 -72.4896 310805.8844 20.6919 19.7914 PRESSURE: 42392500 234.522 326.782 -31.7671 326.782 -217.265 -243.46 -31.7671 -243.46 -204.42 GPRESSURE: 42392500 231.815 120.872 18.6453 275.476 -134.621 -190.581 -51.8987 -144.621 -249.159 PRESSAVG: 42392500 15.6591 -53.5508 32.8546 -53.5508 -45.499 -4.91666 32.8546 -4.91666 3.34345 GPRESSAVG: 42392500 14.4472 -53.9768 30.3499 -54.2333 -44.5237 -4.98305 32.1668 -6.86334 3.37143 TIMING: 42392500 CPU: 11050, 0.00902846/step Wall: 11050, 0.00902847/step, 19.0789 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42392500 1902.7972 10408.8102 6799.0528 85.3442 -67507.1450 -796.8621 0.0000 0.0000 21957.7343 -27150.2684 310.2958 -49108.0026 -26970.0236 310.4079 -62.3876 -50.6550 310144.6076 -8.8322 -8.9017 LDB: ============= START OF LOAD BALANCING ============== 11052 LDB: ============== END OF LOAD BALANCING =============== 11052 LDB: =============== DONE WITH MIGRATION ================ 11052 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11052.3 LDB: Largest compute 2484 load 0.037696 is 12.5% of average load 0.301309 LDB: Average compute 0.011358 is 3.8% of average load 0.301309 LDB: TIME 11052.3 LOAD: AVG 0.301309 MAX 0.324628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11052.3 LOAD: AVG 0.301309 MAX 0.324628 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11052.3 LOAD: AVG 0.301309 MAX 0.319076 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11052.3 LDB: =============== DONE WITH MIGRATION ================ 11052.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42393000 179.42 -376.364 44.066 -376.364 121.549 -341.869 44.066 -341.869 294.022 GPRESSURE: 42393000 239.241 -214.381 47.2826 -312.876 61.2822 -316.218 38.057 -340.345 371.473 PRESSAVG: 42393000 26.9018 -3.58358 61.3527 -3.58358 8.51283 -18.8709 61.3527 -18.8709 -12.9287 GPRESSAVG: 42393000 26.7405 -3.47349 63.7718 -2.79581 10.2825 -18.8404 61.1663 -16.9841 -15.4336 TIMING: 42393000 CPU: 11054.5, 0.00900807/step Wall: 11054.5, 0.00900807/step, 19.0345 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42393000 1852.5493 10402.3226 6861.7555 85.5646 -67667.5760 -627.6338 0.0000 0.0000 22041.3566 -27051.6612 311.4775 -49093.0178 -26882.5687 311.4708 198.3301 223.9986 311506.2604 7.4953 7.1965 PRESSURE: 42393500 125.493 350.028 -393.425 350.028 145.057 100.253 -393.425 100.253 390.566 GPRESSURE: 42393500 211.286 174.355 -356.215 321.091 114.334 144.832 -358.018 19.511 390.311 PRESSAVG: 42393500 80.7569 -2.60085 -3.62675 -2.60085 -8.38327 -4.18727 -3.62675 -4.18727 -10.1439 GPRESSAVG: 42393500 80.6526 -2.99166 -4.95382 -2.88403 -8.89185 -4.9325 -3.71108 -6.88078 -10.2379 TIMING: 42393500 CPU: 11059, 0.0089958/step Wall: 11059, 0.0089958/step, 19.0074 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42393500 1908.9847 10380.8566 6870.6692 89.0125 -67576.5790 -586.7923 0.0000 0.0000 22039.6880 -26874.1603 311.4540 -48913.8483 -26695.0685 311.9365 220.3723 238.6437 310447.2738 20.7433 20.5076 PRESSURE: 42394000 -278.597 81.9211 149.518 81.9211 -39.9737 -255.876 149.518 -255.876 -323.903 GPRESSURE: 42394000 -290.965 299.786 -24.1819 -2.55002 59.261 -215.319 72.0439 -200.608 -324.268 PRESSAVG: 42394000 51.2663 11.1964 -12.9021 11.1964 -74.7056 20.5536 -12.9021 20.5536 27.7717 GPRESSAVG: 42394000 50.5208 12.2471 -13.6208 12.7537 -76.158 21.6296 -11.1205 21.8941 29.2521 TIMING: 42394000 CPU: 11063.5, 0.00894323/step Wall: 11063.5, 0.00894323/step, 18.8951 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42394000 1866.0518 10421.9133 6847.4787 81.2198 -67402.5064 -608.1336 0.0000 0.0000 21759.8537 -27034.1228 307.4995 -48793.9764 -26862.9616 311.7371 -214.1579 -185.3239 313754.3463 1.4441 1.2050 LDB: ============= START OF LOAD BALANCING ============== 11066.3 LDB: ============== END OF LOAD BALANCING =============== 11066.3 LDB: =============== DONE WITH MIGRATION ================ 11066.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11066.7 LDB: Largest compute 2520 load 0.037715 is 12.6% of average load 0.299810 LDB: Average compute 0.011296 is 3.8% of average load 0.299810 LDB: TIME 11066.7 LOAD: AVG 0.29981 MAX 0.328162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11066.7 LOAD: AVG 0.29981 MAX 0.328162 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11066.7 LOAD: AVG 0.29981 MAX 0.317608 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11066.7 LDB: =============== DONE WITH MIGRATION ================ 11066.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42394500 65.1587 140.546 248.921 140.546 -267.624 -36.6538 248.921 -36.6538 -190.181 GPRESSURE: 42394500 -73.9192 17.5682 36.1807 221.374 -144.165 127.659 384.497 -60.3095 -204.438 PRESSAVG: 42394500 9.49003 8.86488 63.7094 8.86488 -32.9597 14.5344 63.7094 14.5344 -39.1917 GPRESSAVG: 42394500 9.34158 8.48353 60.7379 10.5121 -33.0822 14.0609 62.8013 15.369 -36.948 TIMING: 42394500 CPU: 11068, 0.00897384/step Wall: 11068, 0.00897384/step, 18.9585 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42394500 1917.8275 10287.6648 6918.6789 88.9122 -67642.3859 -677.5469 0.0000 0.0000 21931.4712 -27175.3782 309.9247 -49106.8494 -27004.3425 311.1221 -130.8822 -140.8409 312109.8330 -20.8871 -20.2296 WRITING COORDINATES TO DCD FILE AT STEP 42395000 WRITING COORDINATES TO RESTART FILE AT STEP 42395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42395000 -369.365 24.4082 403.256 24.4082 -417.714 98.4425 403.256 98.4425 -420.445 GPRESSURE: 42395000 -337.529 -154.384 417.906 191.429 -430.213 -78.5494 408.29 53.9557 -446.59 PRESSAVG: 42395000 6.24472 29.8801 16.2694 29.8801 -14.3787 37.4143 16.2694 37.4143 -16.1733 GPRESSAVG: 42395000 5.21455 29.9123 17.1358 27.9069 -13.8178 36.5103 15.5057 39.0958 -17.704 TIMING: 42395000 CPU: 11072.5, 0.0089532/step Wall: 11072.5, 0.0089532/step, 18.9136 hours remaining, 3695.937500 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: 42395000 1959.9877 10410.5020 6848.5878 81.7836 -67685.9400 -615.9984 0.0000 0.0000 22054.1772 -26946.9001 311.6587 -49001.0773 -26779.3251 311.3831 -402.5079 -404.7771 312146.1501 -8.1025 -8.7691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42395000 PRESSURE: 42395500 141.918 163.777 98.1696 163.777 -58.1221 325.928 98.1696 325.928 337.773 GPRESSURE: 42395500 340.83 310.874 -17.2399 325.52 52.7778 206.522 -27.3226 108.248 78.1931 PRESSAVG: 42395500 -33.0106 67.7485 10.2241 67.7485 60.5621 60.3163 10.2241 60.3163 -6.46154 GPRESSAVG: 42395500 -31.5814 68.8785 11.6361 68.1736 61.5184 62.8343 10.967 57.9425 -8.82253 TIMING: 42395500 CPU: 11076.9, 0.00896939/step Wall: 11076.9, 0.00896939/step, 18.9466 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42395500 1897.3908 10357.5253 6833.1937 78.8649 -67465.3587 -667.4451 0.0000 0.0000 22003.3391 -26962.4900 310.9403 -48965.8291 -26796.4971 311.2155 140.5228 157.2671 312365.8450 7.0300 7.0382 LDB: ============= START OF LOAD BALANCING ============== 11080.7 LDB: ============== END OF LOAD BALANCING =============== 11080.7 LDB: =============== DONE WITH MIGRATION ================ 11080.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11081 LDB: Largest compute 104 load 0.037771 is 12.6% of average load 0.300288 LDB: Average compute 0.011306 is 3.8% of average load 0.300288 LDB: TIME 11081 LOAD: AVG 0.300288 MAX 0.323672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11081 LOAD: AVG 0.300288 MAX 0.323672 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11081 LOAD: AVG 0.300288 MAX 0.318036 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11081 LDB: =============== DONE WITH MIGRATION ================ 11081 Info: useSync: 1 useProxySync: 0 PRESSURE: 42396000 520.367 27.4562 388.029 27.4562 400.518 -244.833 388.029 -244.833 556.666 GPRESSURE: 42396000 481.852 68.043 368.754 -30.6941 368.664 -284.592 447.534 -257.069 619.232 PRESSAVG: 42396000 -7.10381 14.2407 -2.64794 14.2407 9.7671 55.0351 -2.64794 55.0351 -23.8056 GPRESSAVG: 42396000 -6.85507 15.1852 -0.925129 11.799 12.8194 53.4483 -4.32788 56.1089 -25.0887 TIMING: 42396000 CPU: 11081.4, 0.00897078/step Wall: 11081.4, 0.00897078/step, 18.9483 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42396000 1847.9652 10300.8766 6838.2366 79.9298 -67814.5008 -390.8857 0.0000 0.0000 21874.1241 -27264.2541 309.1143 -49138.3782 -27096.1804 311.3514 492.5171 489.9161 310709.1147 -7.0474 -6.3748 PRESSURE: 42396500 -342.657 65.5903 -246.376 65.5903 119.667 -70.6251 -246.376 -70.6251 227.481 GPRESSURE: 42396500 -169.939 -19.4827 -222.316 244.386 143.762 -38.425 -200.678 -208.215 186.56 PRESSAVG: 42396500 50.0733 27.2142 43.3503 27.2142 -63.4056 68.3446 43.3503 68.3446 2.15204 GPRESSAVG: 42396500 50.3874 29.7377 44.8755 27.6381 -65.1476 69.4234 43.8916 66.9616 1.10363 TIMING: 42396500 CPU: 11085.9, 0.00897921/step Wall: 11085.9, 0.00897921/step, 18.9648 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42396500 1809.5033 10221.1431 6884.4999 100.4041 -67640.6622 -757.6840 0.0000 0.0000 22063.7500 -27319.0457 311.7940 -49382.7957 -27140.5716 309.9422 1.4971 53.4609 310817.7172 -3.7268 -4.5522 PRESSURE: 42397000 -240.055 399.718 -192.017 399.718 362.896 239.932 -192.017 239.932 -1.44083 GPRESSURE: 42397000 -206.499 293.59 -383.929 186.022 436.179 89.9294 -70.2146 14.163 -20.505 PRESSAVG: 42397000 19.9532 -10.4843 14.9844 -10.4843 43.4472 -22.9481 14.9844 -22.9481 8.85207 GPRESSAVG: 42397000 19.6892 -10.2942 14.9638 -11.9407 43.1957 -25.012 15.635 -23.7236 11.0406 TIMING: 42397000 CPU: 11090.4, 0.00902116/step Wall: 11090.4, 0.00902116/step, 19.0522 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42397000 1873.4685 10299.0301 6807.6615 84.6333 -67865.7726 -585.3861 0.0000 0.0000 21915.1892 -27471.1761 309.6946 -49386.3653 -27303.0592 309.6340 40.4665 69.7250 311083.2880 24.0841 24.6418 LDB: ============= START OF LOAD BALANCING ============== 11095.1 LDB: ============== END OF LOAD BALANCING =============== 11095.1 LDB: =============== DONE WITH MIGRATION ================ 11095.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11095.4 LDB: Largest compute 104 load 0.036609 is 12.2% of average load 0.301258 LDB: Average compute 0.011366 is 3.8% of average load 0.301258 LDB: TIME 11095.4 LOAD: AVG 0.301258 MAX 0.325898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11095.4 LOAD: AVG 0.301258 MAX 0.325898 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11095.4 LOAD: AVG 0.301258 MAX 0.318923 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11095.4 LDB: =============== DONE WITH MIGRATION ================ 11095.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42397500 -396.502 -29.8475 296.212 -29.8475 -463.119 -229.137 296.212 -229.137 -184.997 GPRESSURE: 42397500 -403.653 7.47402 222.674 -116.406 -463.565 -260.903 299.774 -354.631 -77.6336 PRESSAVG: 42397500 -23.9617 -39.9265 -3.33536 -39.9265 32.5852 -10.4143 -3.33536 -10.4143 11.8068 GPRESSAVG: 42397500 -24.367 -39.0158 -3.80308 -38.2099 34.1997 -10.5205 -5.1692 -10.6052 11.4893 TIMING: 42397500 CPU: 11094.9, 0.00898287/step Wall: 11094.9, 0.00898287/step, 18.9701 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42397500 1892.7466 10304.3822 6861.9969 94.4420 -68042.0582 -540.6752 0.0000 0.0000 21953.8695 -27475.2961 310.2412 -49429.1656 -27302.2833 309.5655 -348.2063 -314.9505 310537.1831 6.8101 7.1074 PRESSURE: 42398000 640.845 127.841 124.153 127.841 -525.999 -43.0222 124.153 -43.0222 -301.595 GPRESSURE: 42398000 546.398 64.9737 52.2569 -62.7999 -350.58 -21.9767 295.815 -89.9934 -235.201 PRESSAVG: 42398000 83.041 -2.65051 18.7849 -2.65051 -10.6288 -28.8676 18.7849 -28.8676 -5.03426 GPRESSAVG: 42398000 82.5412 -0.0482589 19.8956 -4.51153 -10.4774 -28.0302 18.4086 -26.9358 -5.08477 TIMING: 42398000 CPU: 11099.4, 0.00894983/step Wall: 11099.4, 0.00894983/step, 18.8991 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42398000 1815.1827 10149.3675 6793.8704 86.1873 -67881.6232 -584.5384 0.0000 0.0000 21921.7795 -27699.7743 309.7877 -49621.5538 -27523.4275 308.7539 -62.2498 -13.1275 310693.4892 22.4593 22.3263 PRESSURE: 42398500 -349.425 113.106 81.2912 113.106 -42.2694 69.4082 81.2912 69.4082 -461.143 GPRESSURE: 42398500 -400.216 48.3514 -54.2951 67.1016 -100.826 3.45754 62.416 -135.138 -272.111 PRESSAVG: 42398500 17.1731 -58.987 -5.53754 -58.987 -67.7796 -25.7844 -5.53754 -25.7844 3.4562 GPRESSAVG: 42398500 17.672 -58.0553 -4.6887 -57.523 -67.2193 -24.2009 -3.24609 -25.2284 3.54718 TIMING: 42398500 CPU: 11103.9, 0.00896899/step Wall: 11103.9, 0.00896899/step, 18.9383 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42398500 1855.2585 10152.3653 6855.9393 82.7286 -67805.7975 -717.1767 0.0000 0.0000 21977.7330 -27598.9496 310.5784 -49576.6825 -27417.8419 307.3534 -284.2793 -257.7178 311206.8188 -15.7168 -15.3334 LDB: ============= START OF LOAD BALANCING ============== 11109.4 LDB: ============== END OF LOAD BALANCING =============== 11109.4 LDB: =============== DONE WITH MIGRATION ================ 11109.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11109.8 LDB: Largest compute 104 load 0.040875 is 13.6% of average load 0.300256 LDB: Average compute 0.011302 is 3.8% of average load 0.300256 LDB: TIME 11109.8 LOAD: AVG 0.300256 MAX 0.328138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11109.8 LOAD: AVG 0.300256 MAX 0.328138 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11109.8 LOAD: AVG 0.300256 MAX 0.317733 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11109.8 LDB: =============== DONE WITH MIGRATION ================ 11109.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42399000 -197.3 -232.446 66.8416 -232.446 -345.308 301.921 66.8416 301.921 -829.255 GPRESSURE: 42399000 -204.264 -236.747 92.806 -83.5117 -423.876 297.006 -2.78707 246.787 -759.378 PRESSAVG: 42399000 -4.29729 -64.4783 -27.484 -64.4783 -45.0354 -42.3571 -27.484 -42.3571 24.1055 GPRESSAVG: 42399000 -5.58168 -66.9766 -28.0458 -65.5944 -45.7228 -41.4904 -26.6664 -42.5795 24.9061 TIMING: 42399000 CPU: 11108.4, 0.00901784/step Wall: 11108.4, 0.00901784/step, 19.0402 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42399000 1807.1350 10373.8728 6840.0634 72.3105 -68167.2479 -564.7561 0.0000 0.0000 21939.3179 -27699.3045 310.0356 -49638.6224 -27521.8462 309.8404 -457.2876 -462.5059 311246.5667 -8.4090 -8.7995 PRESSURE: 42399500 -21.2103 -18.5674 22.1668 -18.5674 -259.232 210.441 22.1668 210.441 45.984 GPRESSURE: 42399500 -24.8711 93.5699 -52.8615 67.8001 -249.693 122.92 -75.5149 442.194 65.37 PRESSAVG: 42399500 9.70132 70.664 -24.3528 70.664 -5.31306 -20.789 -24.3528 -20.789 -9.8213 GPRESSAVG: 42399500 9.28076 72.0245 -25.1131 67.8525 -5.0575 -20.9586 -21.7325 -19.9915 -10.0152 TIMING: 42399500 CPU: 11112.9, 0.00899734/step Wall: 11112.9, 0.00899735/step, 18.9956 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42399500 1849.4738 10376.6638 6777.0425 72.8395 -68202.6477 -444.7545 0.0000 0.0000 21988.5504 -27582.8322 310.7313 -49571.3826 -27406.1357 308.0696 -78.1528 -69.7314 310229.6909 -1.8110 -1.9306 WRITING COORDINATES TO DCD FILE AT STEP 42400000 WRITING COORDINATES TO RESTART FILE AT STEP 42400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42400000 -437.147 121.471 37.6913 121.471 124.085 -131.06 37.6913 -131.06 -496.102 GPRESSURE: 42400000 -378.099 199.179 55.0991 73.9959 119.684 91.5466 -32.2483 -226.65 -515.08 PRESSAVG: 42400000 21.3064 -28.2746 33.77 -28.2746 11.5127 54.5923 33.77 54.5923 44.5845 GPRESSAVG: 42400000 20.1836 -30.125 36.1364 -26.5727 10.0958 55.5953 32.093 54.0963 44.6052 TIMING: 42400000 CPU: 11117.4, 0.00910575/step Wall: 11117.4, 0.00910575/step, 19.2232 hours remaining, 3695.937500 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: 42400000 1885.2733 10299.4776 6814.0058 74.7413 -67751.1606 -688.5418 0.0000 0.0000 21799.7591 -27566.4454 308.0634 -49366.2045 -27392.3825 309.4344 -269.7212 -257.8318 311441.8670 25.8012 24.9615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42400000 PRESSURE: 42400500 133.088 -29.3716 -701.847 -29.3716 -303.277 11.5708 -701.847 11.5708 78.2083 GPRESSURE: 42400500 102.753 28.0167 -669.181 82.4956 -67.7485 32.7485 -630.873 -125.682 -13.8829 PRESSAVG: 42400500 -0.788984 12.9973 33.0537 12.9973 -26.1949 -1.45635 33.0537 -1.45635 -8.39731 GPRESSAVG: 42400500 -1.10934 14.3546 34.2405 14.4264 -24.3388 -0.972442 32.3592 -3.15114 -7.25693 TIMING: 42400500 CPU: 11122, 0.00908412/step Wall: 11122, 0.00908412/step, 19.1763 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42400500 1909.7125 10312.0934 6850.4295 83.2864 -67848.6022 -637.4473 0.0000 0.0000 21950.1434 -27380.3843 310.1886 -49330.5276 -27209.4242 310.0748 -30.6605 7.0406 311345.4812 -11.7937 -10.9017 LDB: ============= START OF LOAD BALANCING ============== 11123.9 LDB: ============== END OF LOAD BALANCING =============== 11123.9 LDB: =============== DONE WITH MIGRATION ================ 11123.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11124.3 LDB: Largest compute 104 load 0.036332 is 12.1% of average load 0.301157 LDB: Average compute 0.011326 is 3.8% of average load 0.301157 LDB: TIME 11124.3 LOAD: AVG 0.301157 MAX 0.325711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11124.3 LOAD: AVG 0.301157 MAX 0.325711 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11124.3 LOAD: AVG 0.301157 MAX 0.318428 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11124.3 LDB: =============== DONE WITH MIGRATION ================ 11124.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42401000 386.28 22.0573 11.0531 22.0573 -152.299 282.217 11.0531 282.217 -229.789 GPRESSURE: 42401000 325.552 -31.0291 91.0888 -6.58519 26.755 256.369 120.524 144.63 -332.528 PRESSAVG: 42401000 104.131 -26.1929 -19.3894 -26.1929 -48.6116 -27.265 -19.3894 -27.265 -8.71952 GPRESSAVG: 42401000 104.541 -27.1124 -20.1073 -25.6972 -48.251 -25.7761 -19.7167 -28.3015 -9.35699 TIMING: 42401000 CPU: 11126.5, 0.00899086/step Wall: 11126.5, 0.00899087/step, 18.9782 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42401000 1873.4403 10320.0862 6823.1691 88.3890 -67936.4694 -420.1332 0.0000 0.0000 21651.8684 -27599.6497 305.9735 -49251.5181 -27426.0488 309.3350 1.3973 6.5931 312970.0673 15.6000 15.6443 PRESSURE: 42401500 -72.5809 -36.9978 107.279 -36.9978 7.27077 -54.7695 107.279 -54.7695 -406.913 GPRESSURE: 42401500 -73.4208 142.236 143.976 -153.27 -3.74062 -119.711 60.6238 -36.8504 -369.4 PRESSAVG: 42401500 55.0186 -48.2541 99.3339 -48.2541 -20.0091 -0.961429 99.3339 -0.961429 42.4402 GPRESSAVG: 42401500 55.1294 -49.6764 98.1697 -48.4162 -19.5525 -1.67112 97.8571 2.26046 42.6434 TIMING: 42401500 CPU: 11130.9, 0.00894756/step Wall: 11130.9, 0.00894756/step, 18.8856 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42401500 1850.5077 10445.2312 6849.5104 84.9324 -67999.1007 -528.6382 0.0000 0.0000 22049.5333 -27248.0239 311.5931 -49297.5573 -27070.2580 309.4334 -157.4076 -148.8537 310607.0032 25.8166 26.0734 PRESSURE: 42402000 -107.509 162.773 426.135 162.773 156.563 -233.693 426.135 -233.693 579.825 GPRESSURE: 42402000 57.5754 308.535 328.486 148.694 54.8675 -125.944 313.095 -230.633 510.463 PRESSAVG: 42402000 -10.1844 -18.4112 24.9991 -18.4112 17.5985 13.2905 24.9991 13.2905 -4.83245 GPRESSAVG: 42402000 -7.10161 -18.2866 25.7809 -16.9405 17.388 12.7959 25.546 12.4979 -5.52913 TIMING: 42402000 CPU: 11135.5, 0.00903508/step Wall: 11135.5, 0.00903508/step, 19.069 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42402000 1894.2851 10313.9823 6835.0898 85.1090 -68091.5901 -363.8246 0.0000 0.0000 21897.3067 -27429.6417 309.4419 -49326.9485 -27261.9603 309.1421 209.6260 207.6353 311354.7525 0.8606 1.5858 LDB: ============= START OF LOAD BALANCING ============== 11138.3 LDB: ============== END OF LOAD BALANCING =============== 11138.3 LDB: =============== DONE WITH MIGRATION ================ 11138.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11138.7 LDB: Largest compute 104 load 0.038642 is 12.8% of average load 0.301050 LDB: Average compute 0.011322 is 3.8% of average load 0.301050 LDB: TIME 11138.7 LOAD: AVG 0.30105 MAX 0.319612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11138.7 LOAD: AVG 0.30105 MAX 0.319612 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11138.7 LOAD: AVG 0.30105 MAX 0.319057 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11138.7 LDB: =============== DONE WITH MIGRATION ================ 11138.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42402500 -9.15538 -133.538 -59.3421 -133.538 454.82 49.4185 -59.3421 49.4185 273.233 GPRESSURE: 42402500 263.999 -129.91 -167.545 -57.4467 327.697 -134.336 21.8736 24.9538 190.371 PRESSAVG: 42402500 -37.9083 28.3849 -38.8564 28.3849 22.109 -14.2383 -38.8564 -14.2383 -25.6865 GPRESSAVG: 42402500 -36.7949 26.9653 -38.1268 30.033 21.548 -14.2729 -39.0351 -14.3804 -25.3936 TIMING: 42402500 CPU: 11140, 0.00899065/step Wall: 11140, 0.00899065/step, 18.974 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42402500 1839.3966 10363.0042 6844.8136 71.6924 -67856.2201 -569.5359 0.0000 0.0000 22048.7884 -27258.0610 311.5826 -49306.8493 -27087.7070 309.6389 239.6327 260.6891 310893.3329 -13.8286 -13.5468 PRESSURE: 42403000 -299.101 126.01 -117.543 126.01 -1385.84 64.3558 -117.543 64.3558 -226.122 GPRESSURE: 42403000 -314.456 -130.277 1.48596 -75.8343 -1148.8 332.819 -120.284 51.7246 -387.297 PRESSAVG: 42403000 0.18364 10.5124 30.352 10.5124 -36.8451 40.9125 30.352 40.9125 26.4062 GPRESSAVG: 42403000 -1.21619 12.4756 32.313 9.4187 -37.6573 41.5442 30.5905 42.2763 26.478 TIMING: 42403000 CPU: 11144.5, 0.00910788/step Wall: 11144.5, 0.00910788/step, 19.2202 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42403000 1893.8078 10374.3854 6809.8545 90.8836 -67501.0784 -782.8881 0.0000 0.0000 21936.4669 -27178.5683 309.9953 -49115.0352 -27014.1500 310.2513 -637.0212 -616.8516 313522.3964 -3.4184 -4.1318 PRESSURE: 42403500 -280.911 -238.871 -212.255 -238.871 -333.217 176.381 -212.255 176.381 31.4881 GPRESSURE: 42403500 -250.387 45.4458 -93.5455 -381.91 -146.244 135.472 -189.72 236.948 -83.9866 PRESSAVG: 42403500 -41.6744 34.761 53.3952 34.761 -34.2788 0.901696 53.3952 0.901696 0.190418 GPRESSAVG: 42403500 -41.4317 34.5215 51.6233 33.3169 -35.2759 1.29291 54.3065 -2.14872 -1.81695 TIMING: 42403500 CPU: 11149, 0.00906444/step Wall: 11149, 0.00906444/step, 19.1272 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42403500 1904.0820 10304.2863 6750.2775 81.3420 -67716.9820 -468.1636 0.0000 0.0000 21893.9507 -27251.2072 309.3945 -49145.1579 -27089.7731 310.6799 -194.2131 -160.2058 312618.8130 -25.2543 -26.1749 LDB: ============= START OF LOAD BALANCING ============== 11152.8 LDB: ============== END OF LOAD BALANCING =============== 11152.8 LDB: =============== DONE WITH MIGRATION ================ 11152.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11153.2 LDB: Largest compute 2919 load 0.038563 is 12.8% of average load 0.301241 LDB: Average compute 0.011324 is 3.8% of average load 0.301241 LDB: TIME 11153.2 LOAD: AVG 0.301241 MAX 0.323423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11153.2 LOAD: AVG 0.301241 MAX 0.323423 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11153.2 LOAD: AVG 0.301241 MAX 0.319013 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11153.2 LDB: =============== DONE WITH MIGRATION ================ 11153.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42404000 -187.712 -224.912 -288.009 -224.912 -62.9388 -130.352 -288.009 -130.352 -221.254 GPRESSURE: 42404000 -175.94 -74.1016 -272.994 -223.136 -113.531 -161.023 85.2263 -197.323 -152.327 PRESSAVG: 42404000 -26.8074 -23.1245 34.1324 -23.1245 30.8872 -47.0721 34.1324 -47.0721 -26.8016 GPRESSAVG: 42404000 -26.7879 -26.5503 35.5451 -19.9182 31.1998 -46.8098 32.1698 -46.9397 -26.8401 TIMING: 42404000 CPU: 11153.5, 0.00900405/step Wall: 11153.5, 0.00900405/step, 18.9985 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42404000 1847.6490 10077.0667 6804.2619 82.6381 -67800.5431 -557.9274 0.0000 0.0000 21993.5799 -27553.2750 310.8024 -49546.8548 -27373.4902 308.7243 -157.3016 -147.2658 311281.0981 -7.5739 -7.4761 PRESSURE: 42404500 -347.61 148.871 365.991 148.871 31.5722 -6.48827 365.991 -6.48827 -49.8413 GPRESSURE: 42404500 -505.227 124.872 471.502 61.1907 180.768 49.7497 310.581 -81.2493 37.2836 PRESSAVG: 42404500 -15.0203 29.6208 -23.1153 29.6208 -14.6138 -79.3385 -23.1153 -79.3385 -15.1672 GPRESSAVG: 42404500 -16.1878 30.3832 -23.6353 29.3266 -14.5588 -79.876 -23.4667 -79.531 -15.0406 TIMING: 42404500 CPU: 11158, 0.00895529/step Wall: 11158, 0.00895529/step, 18.8944 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42404500 1839.1838 10310.4509 6793.7268 76.2137 -67783.1959 -684.1894 0.0000 0.0000 22003.4676 -27444.3426 310.9421 -49447.8101 -27268.8750 308.4401 -121.9596 -95.7249 311799.3776 -14.9338 -15.2624 WRITING COORDINATES TO DCD FILE AT STEP 42405000 WRITING COORDINATES TO RESTART FILE AT STEP 42405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42405000 17.73 173.071 24.2364 173.071 3.08003 170.327 24.2364 170.327 -341.885 GPRESSURE: 42405000 -36.5052 123.675 -145.37 142.832 37.5575 268.822 68.4676 -63.8782 -319.242 PRESSAVG: 42405000 19.3456 60.7843 19.9071 60.7843 -5.22921 -21.3901 19.9071 -21.3901 -4.81633 GPRESSAVG: 42405000 17.4199 58.8052 19.9225 62.9965 -5.32001 -22.1818 21.8902 -20.3882 -3.92429 TIMING: 42405000 CPU: 11162.5, 0.00899595/step Wall: 11162.5, 0.00899595/step, 18.979 hours remaining, 3695.937500 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: 42405000 1795.0373 10342.3687 6826.6870 69.7881 -67778.8907 -650.5725 0.0000 0.0000 21906.5029 -27489.0792 309.5719 -49395.5820 -27326.8844 308.8549 -107.0249 -106.0631 311717.8086 3.1000 2.7252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42405000 LDB: ============= START OF LOAD BALANCING ============== 11167.2 LDB: ============== END OF LOAD BALANCING =============== 11167.2 LDB: =============== DONE WITH MIGRATION ================ 11167.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11167.6 LDB: Largest compute 2511 load 0.038503 is 12.8% of average load 0.300408 LDB: Average compute 0.011307 is 3.8% of average load 0.300408 LDB: TIME 11167.6 LOAD: AVG 0.300408 MAX 0.329554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11167.6 LOAD: AVG 0.300408 MAX 0.329554 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11167.6 LOAD: AVG 0.300408 MAX 0.317862 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11167.6 LDB: =============== DONE WITH MIGRATION ================ 11167.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42405500 283.879 162.154 293.229 162.154 -96.1072 255.79 293.229 255.79 141.658 GPRESSURE: 42405500 398.781 73.4267 169.368 78.5479 -163.245 291.811 210.339 -7.83316 76.0864 PRESSAVG: 42405500 7.76377 88.4602 12.3814 88.4602 11.4783 50.273 12.3814 50.273 -34.2773 GPRESSAVG: 42405500 9.00007 85.9022 12.5625 89.1106 11.2585 51.1402 11.9749 52.7833 -34.183 TIMING: 42405500 CPU: 11167, 0.00905328/step Wall: 11167, 0.00905328/step, 19.0986 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42405500 1823.4029 10409.6782 6799.7323 86.4451 -67908.7343 -582.4280 0.0000 0.0000 21968.7929 -27403.1110 310.4521 -49371.9038 -27227.7544 309.2614 109.8098 103.8742 311251.8913 -5.0117 -4.6415 PRESSURE: 42406000 -1017.65 -36.9605 16.6446 -36.9605 -204.506 259.751 16.6446 259.751 -394.556 GPRESSURE: 42406000 -885.377 7.77236 -37.7815 108.448 -266.889 155.07 -21.5409 293.016 -375.781 PRESSAVG: 42406000 37.8268 24.7158 -19.7256 24.7158 -33.4916 18.4824 -19.7256 18.4824 22.2723 GPRESSAVG: 42406000 38.2505 25.466 -17.4978 24.2546 -32.7935 18.964 -20.4124 16.454 21.2122 TIMING: 42406000 CPU: 11171.6, 0.00901713/step Wall: 11171.6, 0.00901713/step, 19.0211 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42406000 1912.2951 10153.5340 6896.3768 89.1013 -67991.3622 -670.1638 0.0000 0.0000 22014.9366 -27595.2823 311.1042 -49610.2189 -27422.0835 309.0344 -538.9046 -509.3489 310331.6474 8.8692 8.8898 PRESSURE: 42406500 258.079 71.2128 -50.4277 71.2128 -79.4278 51.4218 -50.4277 51.4218 -471.204 GPRESSURE: 42406500 328.842 314.026 12.7505 30.527 -185.902 150.634 -90.5993 55.4713 -379.908 PRESSAVG: 42406500 -15.5895 58.1703 10.4916 58.1703 41.0471 -11.4783 10.4916 -11.4783 2.30882 GPRESSAVG: 42406500 -15.6093 58.4227 10.6765 57.9626 41.1954 -8.9562 8.91872 -12.1352 2.49541 TIMING: 42406500 CPU: 11176.1, 0.009014/step Wall: 11176.1, 0.009014/step, 19.0133 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42406500 1896.5303 10324.0529 6885.1394 80.8375 -68126.6773 -391.7072 0.0000 0.0000 21766.0024 -27565.8220 307.5864 -49331.8244 -27404.5818 308.8953 -97.5175 -78.9893 309843.6661 9.2555 9.3605 LDB: ============= START OF LOAD BALANCING ============== 11181.6 LDB: ============== END OF LOAD BALANCING =============== 11181.6 LDB: =============== DONE WITH MIGRATION ================ 11181.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11182 LDB: Largest compute 280 load 0.037623 is 12.5% of average load 0.301905 LDB: Average compute 0.011344 is 3.8% of average load 0.301905 LDB: TIME 11182 LOAD: AVG 0.301905 MAX 0.330982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11182 LOAD: AVG 0.301905 MAX 0.330982 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11182 LOAD: AVG 0.301905 MAX 0.31996 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11182 LDB: =============== DONE WITH MIGRATION ================ 11182 Info: useSync: 1 useProxySync: 0 PRESSURE: 42407000 718.628 10.0473 -274.116 10.0473 273.752 -132.867 -274.116 -132.867 203.678 GPRESSURE: 42407000 635.152 -11.8197 -336.226 -65.5647 163.181 49.8795 -461.847 -305.05 419.091 PRESSAVG: 42407000 28.5976 85.4053 -16.9005 85.4053 -31.8047 -1.41866 -16.9005 -1.41866 4.07122 GPRESSAVG: 42407000 28.1668 83.2128 -17.4378 85.974 -33.8759 -0.468617 -17.8041 -3.78393 6.67521 TIMING: 42407000 CPU: 11180.6, 0.00902424/step Wall: 11180.6, 0.00902424/step, 19.0336 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42407000 1856.0658 10326.4351 6832.8255 91.4901 -67707.2298 -633.7426 0.0000 0.0000 21885.9936 -27348.1624 309.2820 -49234.1559 -27171.0246 309.5833 398.6859 405.8078 310593.8657 0.2880 0.3220 PRESSURE: 42407500 114.308 277.005 394.336 277.005 -303.437 194.846 394.336 194.846 -28.3979 GPRESSURE: 42407500 42.3409 33.5918 263.77 151.362 -68.1937 322.316 447.248 116.286 -109.218 PRESSAVG: 42407500 3.06177 16.7605 36.3659 16.7605 -25.4956 98.5667 36.3659 98.5667 5.42424 GPRESSAVG: 42407500 5.03514 17.1464 36.6837 18.4346 -22.6053 97.4479 35.9274 97.0643 3.6155 TIMING: 42407500 CPU: 11185, 0.00892552/step Wall: 11185, 0.00892552/step, 18.8242 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42407500 1868.0635 10308.0263 6854.2232 79.6933 -67829.9700 -429.0296 0.0000 0.0000 21913.3079 -27235.6855 309.6680 -49148.9934 -27053.5736 309.4561 -72.5088 -45.0236 312731.1936 -5.6699 -4.6516 PRESSURE: 42408000 -198.066 -128.45 355.899 -128.45 157.624 375.822 355.899 375.822 -491.572 GPRESSURE: 42408000 -96.3613 -342.888 427.213 -63.1165 59.7908 305.423 222.928 456.189 -454.175 PRESSAVG: 42408000 33.2002 27.4884 -80.1369 27.4884 -49.3267 69.235 -80.1369 69.235 -18.5433 GPRESSAVG: 42408000 33.1747 28.2763 -80.4198 26.6337 -49.5173 70.3356 -80.1817 69.7958 -17.8093 TIMING: 42408000 CPU: 11189.5, 0.0089996/step Wall: 11189.5, 0.0089996/step, 18.9792 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42408000 1899.1859 10338.6981 6845.0935 85.5421 -67873.3729 -550.4960 0.0000 0.0000 21794.6141 -27460.7352 307.9907 -49255.3493 -27284.4696 310.3435 -177.3381 -163.5819 311943.8368 -11.5566 -11.3840 PRESSURE: 42408500 24.1268 -87.2167 35.7139 -87.2167 355.024 -98.0901 35.7139 -98.0901 104.137 GPRESSURE: 42408500 138.684 28.2892 -54.6647 -227.362 270.714 -19.4989 74.7566 -211.555 106.077 PRESSAVG: 42408500 24.148 -19.3676 11.8313 -19.3676 3.22123 37.6166 11.8313 37.6166 19.6327 GPRESSAVG: 42408500 23.7161 -19.1577 12.221 -21.4205 1.62696 38.0477 9.24489 36.1193 18.1455 TIMING: 42408500 CPU: 11194, 0.0088864/step Wall: 11194, 0.0088864/step, 18.7392 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42408500 1897.6508 10509.1028 6837.6471 84.6168 -68291.2532 -337.6209 0.0000 0.0000 21929.9221 -27369.9344 309.9028 -49299.8565 -27197.3839 309.1180 161.0959 171.8251 310704.8618 15.6673 14.4962 LDB: ============= START OF LOAD BALANCING ============== 11195.9 LDB: ============== END OF LOAD BALANCING =============== 11195.9 LDB: =============== DONE WITH MIGRATION ================ 11195.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11196.3 LDB: Largest compute 2598 load 0.038329 is 12.8% of average load 0.300079 LDB: Average compute 0.011315 is 3.8% of average load 0.300079 LDB: TIME 11196.3 LOAD: AVG 0.300079 MAX 0.326075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11196.3 LOAD: AVG 0.300079 MAX 0.326075 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11196.3 LOAD: AVG 0.300079 MAX 0.317407 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11196.3 LDB: =============== DONE WITH MIGRATION ================ 11196.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42409000 593.666 251.272 144.118 251.272 680.276 11.743 144.118 11.743 73.1235 GPRESSURE: 42409000 555.861 176.602 142.181 193.739 651.414 -124.942 226.095 -128.182 145.917 PRESSAVG: 42409000 19.1113 9.66284 55.8734 9.66284 -10.4247 23.7576 55.8734 23.7576 -2.36063 GPRESSAVG: 42409000 19.4738 10.6262 53.7326 9.83476 -9.59109 22.7858 55.964 22.2835 -2.33281 TIMING: 42409000 CPU: 11198.5, 0.0089608/step Wall: 11198.5, 0.0089608/step, 18.8948 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42409000 1881.4669 10311.6747 6804.4500 84.5892 -67821.3888 -517.0141 0.0000 0.0000 21884.2615 -27371.9608 309.2575 -49256.2223 -27193.3155 310.6398 449.0220 451.0639 312589.4596 2.1086 2.5166 PRESSURE: 42409500 561.868 101.867 -122.746 101.867 -223.229 -22.5267 -122.746 -22.5267 -473.784 GPRESSURE: 42409500 556.169 139.105 -157.375 26.6393 -143.184 -70.5456 51.5958 116 -484.913 PRESSAVG: 42409500 -20.1239 53.531 93.5733 53.531 41.654 17.4904 93.5733 17.4904 -13.5773 GPRESSAVG: 42409500 -18.5115 51.6097 93.7093 54.2044 41.8933 15.8735 92.692 16.5258 -12.9065 TIMING: 42409500 CPU: 11203, 0.00899229/step Wall: 11203, 0.00899229/step, 18.96 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42409500 1915.6670 10465.0349 6839.9036 77.0372 -67943.4299 -609.4420 0.0000 0.0000 21913.0502 -27342.1790 309.6644 -49255.2292 -27162.5458 309.7369 -45.0486 -23.9759 312331.3998 2.6509 3.4918 PRESSURE: 42410000 -51.373 333.552 -170.769 333.552 -360.181 -188.578 -170.769 -188.578 685.786 GPRESSURE: 42410000 -28.7635 344.682 -198.859 304.21 -275.451 -183.284 -187.077 21.0112 660.083 PRESSAVG: 42410000 -1.66723 91.4717 -12.0513 91.4717 24.2589 26.6984 -12.0513 26.6984 33.7382 GPRESSAVG: 42410000 -1.33905 90.6622 -11.1986 91.8188 26.5926 27.2 -12.9847 28.0257 34.5406 TIMING: 42410000 CPU: 11207.5, 0.00901982/step Wall: 11207.5, 0.00901982/step, 19.0168 hours remaining, 3695.937500 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: 42410000 1846.6043 10458.6582 6885.7487 81.1644 -67943.0811 -641.6998 0.0000 0.0000 21854.1405 -27458.4648 308.8319 -49312.6053 -27292.4308 310.2048 91.4107 118.6227 310037.9209 18.7766 19.9314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42410000 WRITING COORDINATES TO DCD FILE AT STEP 42410000 WRITING COORDINATES TO RESTART FILE AT STEP 42410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42410000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11210.3 LDB: ============== END OF LOAD BALANCING =============== 11210.3 LDB: =============== DONE WITH MIGRATION ================ 11210.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11210.7 LDB: Largest compute 104 load 0.039162 is 13.0% of average load 0.301223 LDB: Average compute 0.011339 is 3.8% of average load 0.301223 LDB: TIME 11210.7 LOAD: AVG 0.301223 MAX 0.328399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11210.7 LOAD: AVG 0.301223 MAX 0.328399 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11210.7 LOAD: AVG 0.301223 MAX 0.318637 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11210.7 LDB: =============== DONE WITH MIGRATION ================ 11210.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42410500 295.915 201.455 340.321 201.455 -399.561 -293.682 340.321 -293.682 43.4288 GPRESSURE: 42410500 350.922 91.2514 300.988 155.661 -435.413 -263.116 400.587 -296.743 114.033 PRESSAVG: 42410500 15.0622 66.5578 -22.5776 66.5578 -21.8849 3.0882 -22.5776 3.0882 -2.77987 GPRESSAVG: 42410500 14.7082 65.9843 -24.4839 66.6629 -22.0884 1.99767 -23.2324 2.84799 -2.67953 TIMING: 42410500 CPU: 11211.9, 0.00895812/step Wall: 11211.9, 0.00895812/step, 18.8855 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42410500 1870.0010 10382.0968 6850.6764 84.3410 -67564.3541 -701.5129 0.0000 0.0000 21885.5018 -27193.2500 309.2751 -49078.7518 -27025.5715 309.1844 -20.0724 9.8472 311554.4635 -3.2008 -3.3532 PRESSURE: 42411000 450.23 167.811 -178.273 167.811 -534.465 245.721 -178.273 245.721 483.951 GPRESSURE: 42411000 479.253 58.0008 -167.799 310.828 -562 95.5489 -345.121 290.528 499.74 PRESSAVG: 42411000 72.5625 67.8123 27.2127 67.8123 -48.8155 46.4951 27.2127 46.4951 -20.3964 GPRESSAVG: 42411000 72.1577 68.7349 27.7082 66.2354 -48.9973 47.8234 26.8613 44.5111 -19.2741 TIMING: 42411000 CPU: 11216.4, 0.00891767/step Wall: 11216.4, 0.00891767/step, 18.7989 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42411000 1872.9475 10433.0697 6876.9881 73.2593 -67734.4005 -718.9956 0.0000 0.0000 22021.7667 -27175.3650 311.2007 -49197.1316 -27008.1325 310.3577 133.2387 138.9977 310890.7371 1.1169 1.2955 PRESSURE: 42411500 -583.471 -338.715 -67.6021 -338.715 12.708 -193.336 -67.6021 -193.336 -279.519 GPRESSURE: 42411500 -446.963 -228.996 29.5355 -439.044 -13.5366 -159.003 12.2765 -154.397 -312.241 PRESSAVG: 42411500 14.5403 47.8641 22.7989 47.8641 -34.3868 27.7235 22.7989 27.7235 -24.1786 GPRESSAVG: 42411500 14.0524 48.0951 22.2468 47.4632 -32.9729 27.0003 23.4874 29.5499 -23.3844 TIMING: 42411500 CPU: 11220.8, 0.00887199/step Wall: 11220.8, 0.00887199/step, 18.7014 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42411500 1871.7217 10426.0329 6858.2007 86.7783 -67704.8182 -699.4991 0.0000 0.0000 21901.4888 -27260.0948 309.5010 -49161.5837 -27086.0342 311.0074 -283.4274 -257.5803 311192.2020 -14.6750 -14.1017 LDB: ============= START OF LOAD BALANCING ============== 11224.6 LDB: ============== END OF LOAD BALANCING =============== 11224.6 LDB: =============== DONE WITH MIGRATION ================ 11224.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11224.9 LDB: Largest compute 104 load 0.039013 is 13.0% of average load 0.300983 LDB: Average compute 0.011373 is 3.8% of average load 0.300983 LDB: TIME 11224.9 LOAD: AVG 0.300983 MAX 0.325077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11224.9 LOAD: AVG 0.300983 MAX 0.325077 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11224.9 LOAD: AVG 0.300983 MAX 0.318943 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11224.9 LDB: =============== DONE WITH MIGRATION ================ 11224.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42412000 253.681 -266.352 -129.265 -266.352 -143.607 -418.961 -129.265 -418.961 -229.228 GPRESSURE: 42412000 266.615 28.8687 -20.2023 68.374 82.2604 -337.144 34.7163 -340.79 -375.338 PRESSAVG: 42412000 39.7225 58.5671 38.4467 58.5671 -33.7135 38.8116 38.4467 38.8116 -0.237175 GPRESSAVG: 42412000 38.6694 60.7802 38.3029 58.82 -32.2429 40.1588 37.5874 37.7476 -0.19198 TIMING: 42412000 CPU: 11225.3, 0.00891433/step Wall: 11225.3, 0.00891433/step, 18.7894 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42412000 1944.7378 10426.7323 6838.4569 84.1187 -67918.9915 -626.5634 0.0000 0.0000 21985.0634 -27266.4457 310.6820 -49251.5090 -27102.6291 311.3526 -39.7179 -8.8208 310705.2767 1.9239 2.0782 PRESSURE: 42412500 -281.437 366.789 -72.1754 366.789 281.953 226.973 -72.1754 226.973 -80.6304 GPRESSURE: 42412500 -83.5022 205.263 34.9617 212.14 92.312 155.93 67.3623 159.577 -11.8572 PRESSAVG: 42412500 16.6452 61.7422 20.4477 61.7422 -18.991 70.3327 20.4477 70.3327 16.4845 GPRESSAVG: 42412500 16.9703 60.614 20.436 58.3357 -20.0121 71.0506 19.0583 70.4369 18.4343 TIMING: 42412500 CPU: 11229.8, 0.00894731/step Wall: 11229.8, 0.00894731/step, 18.8577 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42412500 1867.0807 10287.8195 6817.0402 70.3828 -67947.9614 -556.4934 0.0000 0.0000 22046.6903 -27415.4413 311.5529 -49462.1316 -27234.4618 309.9808 -26.7046 -1.0158 310327.0680 4.7129 5.1308 PRESSURE: 42413000 -322.277 -33.9516 90.6213 -33.9516 520.082 -82.849 90.6213 -82.849 228.82 GPRESSURE: 42413000 -321.611 -60.3427 76.9494 -135.974 397.608 -28.658 122.595 112.527 350.564 PRESSAVG: 42413000 -32.1828 30.1797 -26.2974 30.1797 13.4162 62.6611 -26.2974 62.6611 -9.5543 GPRESSAVG: 42413000 -33.4654 30.4489 -23.4411 29.4908 14.0703 61.3523 -26.2285 64.1934 -8.45079 TIMING: 42413000 CPU: 11234.2, 0.00893974/step Wall: 11234.2, 0.00893973/step, 18.8405 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42413000 1913.6128 10506.2408 6842.7974 79.6126 -67503.8190 -764.6638 0.0000 0.0000 21924.6121 -27001.6071 309.8278 -48926.2192 -26831.9762 310.2781 142.2082 142.1869 311460.1423 -9.4403 -9.2820 LDB: ============= START OF LOAD BALANCING ============== 11238.8 LDB: ============== END OF LOAD BALANCING =============== 11238.8 LDB: =============== DONE WITH MIGRATION ================ 11238.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11239.2 LDB: Largest compute 2501 load 0.038189 is 12.7% of average load 0.301785 LDB: Average compute 0.011339 is 3.8% of average load 0.301785 LDB: TIME 11239.2 LOAD: AVG 0.301785 MAX 0.328775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11239.2 LOAD: AVG 0.301785 MAX 0.328775 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11239.2 LOAD: AVG 0.301785 MAX 0.319607 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11239.2 LDB: =============== DONE WITH MIGRATION ================ 11239.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42413500 244.803 -403.438 93.2363 -403.438 -98.6639 -150.56 93.2363 -150.56 143.682 GPRESSURE: 42413500 153.566 -278.242 -38.2907 -398.442 -12.4625 -66.5123 393.939 -228.309 207.403 PRESSAVG: 42413500 10.8658 17.0592 -31.899 17.0592 52.4421 28.9626 -31.899 28.9626 -20.9686 GPRESSAVG: 42413500 12.2142 16.6841 -31.9174 18.3798 51.1864 31.6477 -32.6478 31.4266 -19.842 TIMING: 42413500 CPU: 11238.7, 0.00886949/step Wall: 11238.7, 0.00886949/step, 18.6912 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42413500 1878.2798 10280.9425 6833.0545 92.3947 -67550.9240 -746.1227 0.0000 0.0000 21997.4109 -27214.9642 310.8565 -49212.3751 -27049.7091 311.1332 96.6069 116.1689 311089.2221 14.1131 14.5195 PRESSURE: 42414000 472.134 -157.505 166.747 -157.505 -592.719 9.5171 166.747 9.5171 -192.65 GPRESSURE: 42414000 577.178 43.5176 202.223 -47.3973 -545.22 -45.6089 259.711 96.3735 -333.378 PRESSAVG: 42414000 64.8822 3.71591 44.0642 3.71591 -40.3359 4.38914 44.0642 4.38914 17.957 GPRESSAVG: 42414000 65.6584 2.75239 45.0836 2.82697 -40.7154 3.87455 44.9527 3.64694 18.7967 TIMING: 42414000 CPU: 11243.2, 0.00901513/step Wall: 11243.2, 0.00901513/step, 18.9969 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42414000 1830.1660 10461.4852 6859.7731 82.2093 -68048.2551 -511.0658 0.0000 0.0000 21842.8890 -27482.7983 308.6729 -49325.6874 -27316.6409 309.7300 -104.4116 -100.4734 309748.0498 14.1678 14.5799 PRESSURE: 42414500 -160.63 485.046 -230.865 485.046 29.7542 188.561 -230.865 188.561 72.6767 GPRESSURE: 42414500 -52.8308 349.702 -341.295 520.226 -5.19826 361.306 -343.476 63.6825 107.241 PRESSAVG: 42414500 40.7959 32.2483 -15.0064 32.2483 -46.6676 51.1108 -15.0064 51.1108 15.3751 GPRESSAVG: 42414500 40.979 32.32 -16.3959 29.8439 -46.8858 50.6928 -14.5948 53.4772 15.403 TIMING: 42414500 CPU: 11247.7, 0.00894693/step Wall: 11247.7, 0.00894693/step, 18.8519 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42414500 1876.6938 10479.0297 6819.3603 90.0163 -68102.7035 -459.2104 0.0000 0.0000 22122.6219 -27174.1919 312.6259 -49296.8138 -26998.8253 310.1118 -19.3997 16.4039 309256.2731 3.1678 3.1654 LDB: ============= START OF LOAD BALANCING ============== 11253.2 LDB: ============== END OF LOAD BALANCING =============== 11253.2 LDB: =============== DONE WITH MIGRATION ================ 11253.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11253.5 LDB: Largest compute 104 load 0.043411 is 14.4% of average load 0.301085 LDB: Average compute 0.011344 is 3.8% of average load 0.301085 LDB: TIME 11253.5 LOAD: AVG 0.301085 MAX 0.323128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11253.5 LOAD: AVG 0.301085 MAX 0.323128 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11253.5 LOAD: AVG 0.301085 MAX 0.318724 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11253.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11253.5 WRITING COORDINATES TO DCD FILE AT STEP 42415000 WRITING COORDINATES TO RESTART FILE AT STEP 42415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42415000 -148.511 192.991 -163.499 192.991 -815.268 -65.3752 -163.499 -65.3752 298.142 GPRESSURE: 42415000 14.3175 71.3115 -186.002 55.9262 -766.068 -193.257 -150.035 -119.418 207.175 PRESSAVG: 42415000 -6.86403 16.1719 -10.2631 16.1719 -18.1193 11.6513 -10.2631 11.6513 17.1179 GPRESSAVG: 42415000 -7.95772 17.3247 -11.8153 15.9186 -17.3327 12.7563 -12.2651 11.5939 17.2075 TIMING: 42415000 CPU: 11252.1, 0.00896603/step Wall: 11252.1, 0.00896603/step, 18.8909 hours remaining, 3695.937500 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: 42415000 1841.2440 10360.2553 6866.3498 93.5969 -68042.3287 -501.3254 0.0000 0.0000 22022.4900 -27359.7181 311.2109 -49382.2081 -27178.0669 310.5246 -221.8790 -181.5250 310476.1334 -2.6218 -2.6943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42415000 WRITING VELOCITIES TO RESTART FILE AT STEP 42415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42415500 -226.765 283.873 198.113 283.873 -14.5825 159.704 198.113 159.704 -269.859 GPRESSURE: 42415500 -178.373 239.772 81.6754 151.738 16.3727 241.394 271.382 51.3715 -331.15 PRESSAVG: 42415500 -35.5326 44.9159 -44.4419 44.9159 16.2723 -6.958 -44.4419 -6.958 17.0328 GPRESSAVG: 42415500 -36.5502 43.6438 -46.0437 45.2068 16.7716 -5.34707 -43.2953 -7.14259 16.4307 TIMING: 42415500 CPU: 11256.6, 0.00892075/step Wall: 11256.6, 0.00892075/step, 18.7943 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42415500 1924.5612 10322.2333 6864.0962 83.2957 -67650.2933 -580.8553 0.0000 0.0000 21903.1004 -27133.8619 309.5238 -49036.9623 -26962.7927 309.7977 -170.4022 -164.3834 310286.4068 -0.7425 -1.1160 PRESSURE: 42416000 98.2384 344.652 -179.816 344.652 -212.073 37.8552 -179.816 37.8552 -212.618 GPRESSURE: 42416000 23.5611 159.641 -204.472 253.994 -128.162 135.324 -190.36 6.13548 -184.662 PRESSAVG: 42416000 -11.4928 -23.3224 -41.8744 -23.3224 -32.0546 13.7082 -41.8744 13.7082 22.4113 GPRESSAVG: 42416000 -10.626 -23.7424 -41.2553 -23.1317 -30.9653 11.8877 -41.6764 10.6985 22.9773 TIMING: 42416000 CPU: 11261.1, 0.00896586/step Wall: 11261.1, 0.00896587/step, 18.8881 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42416000 1860.6116 10328.2189 6831.8580 79.6523 -67608.4279 -713.3015 0.0000 0.0000 22218.2342 -27003.1542 313.9771 -49221.3885 -26830.0193 310.9582 -108.8173 -96.4210 311834.7719 -7.0454 -6.2047 PRESSURE: 42416500 326.518 274.064 384.842 274.064 6.85197 290.759 384.842 290.759 44.4351 GPRESSURE: 42416500 239.971 225.968 305.209 196.007 191.983 225.666 238.477 67.8643 -48.1473 PRESSAVG: 42416500 13.9057 3.12203 19.8842 3.12203 -11.5463 41.9831 19.8842 41.9831 32.6002 GPRESSAVG: 42416500 13.7498 3.85113 19 2.85031 -12.1819 43.0907 20.0895 42.7005 33.9162 TIMING: 42416500 CPU: 11265.6, 0.00896421/step Wall: 11265.6, 0.00896421/step, 18.8834 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42416500 1844.5270 10449.9318 6858.8581 76.6015 -67864.0710 -587.9837 0.0000 0.0000 22011.6165 -27210.5196 311.0573 -49222.1362 -27032.3332 311.4912 125.9350 127.9356 311640.1107 11.6532 11.8280 LDB: ============= START OF LOAD BALANCING ============== 11267.5 LDB: ============== END OF LOAD BALANCING =============== 11267.5 LDB: =============== DONE WITH MIGRATION ================ 11267.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11267.9 LDB: Largest compute 112 load 0.036696 is 12.2% of average load 0.301351 LDB: Average compute 0.011340 is 3.8% of average load 0.301351 LDB: TIME 11267.9 LOAD: AVG 0.301351 MAX 0.330378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11267.9 LOAD: AVG 0.301351 MAX 0.330378 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11267.9 LOAD: AVG 0.301351 MAX 0.318193 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11267.9 LDB: =============== DONE WITH MIGRATION ================ 11267.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42417000 -367.863 -12.5481 307.92 -12.5481 -400.74 186.668 307.92 186.668 -775.037 GPRESSURE: 42417000 -290.317 -116.861 264.146 -169.945 -475.81 106.482 390.299 272.107 -658.424 PRESSAVG: 42417000 61.3394 -6.75431 38.5899 -6.75431 36.9507 -31.5595 38.5899 -31.5595 9.50638 GPRESSAVG: 42417000 60.5658 -2.52961 39.6257 -5.97841 39.3949 -30.3453 38.7152 -31.1708 8.01497 TIMING: 42417000 CPU: 11270.1, 0.00906287/step Wall: 11270.1, 0.00906287/step, 19.0899 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42417000 1903.2309 10414.7608 6836.5005 89.3470 -67742.4071 -698.2769 0.0000 0.0000 22055.2537 -27141.5910 311.6739 -49196.8448 -26961.6487 311.5659 -514.5468 -474.8505 312415.4710 35.9322 35.9919 PRESSURE: 42417500 -442.012 -130.825 -16.7342 -130.825 -113.997 -7.69655 -16.7342 -7.69655 -858.403 GPRESSURE: 42417500 -354.249 -119.294 53.8524 -212.115 -119.109 -104.72 146.766 45.7484 -867.979 PRESSAVG: 42417500 13.7975 14.5841 -22.4602 14.5841 19.0361 51.3947 -22.4602 51.3947 -6.06536 GPRESSAVG: 42417500 13.6875 14.1645 -23.9524 12.8733 20.224 49.3698 -21.8221 53.4975 -7.43471 TIMING: 42417500 CPU: 11274.5, 0.00888621/step Wall: 11274.5, 0.00888621/step, 18.7166 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42417500 1950.1082 10455.9867 6848.3586 93.4082 -67933.7030 -588.1384 0.0000 0.0000 22142.1613 -27031.8184 312.9021 -49173.9797 -26855.0118 311.7887 -471.4704 -447.1125 311429.4484 8.9227 8.8256 PRESSURE: 42418000 424.362 105.483 -252.466 105.483 -312.344 339.533 -252.466 339.533 -74.8979 GPRESSURE: 42418000 471.924 -18.5875 -369.229 213.159 -172.062 461.056 -292.411 199.033 -207.576 PRESSAVG: 42418000 -32.2841 -9.87799 -38.9701 -9.87799 12.96 10.0201 -38.9701 10.0201 3.74857 GPRESSAVG: 42418000 -33.3267 -11.7684 -37.3091 -8.28057 11.2769 10.2586 -39.5658 6.70213 3.83243 TIMING: 42418000 CPU: 11279, 0.00892544/step Wall: 11279, 0.00892544/step, 18.798 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42418000 1879.9932 10389.9828 6793.1072 88.4012 -67578.4121 -731.0016 0.0000 0.0000 22095.3819 -27062.5474 312.2410 -49157.9293 -26877.9106 311.6610 12.3733 30.7620 311464.6217 -5.1919 -6.0725 LDB: ============= START OF LOAD BALANCING ============== 11281.8 LDB: ============== END OF LOAD BALANCING =============== 11281.8 LDB: =============== DONE WITH MIGRATION ================ 11281.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11282.2 LDB: Largest compute 280 load 0.035772 is 11.9% of average load 0.301598 LDB: Average compute 0.011345 is 3.8% of average load 0.301598 LDB: TIME 11282.2 LOAD: AVG 0.301598 MAX 0.325147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11282.2 LOAD: AVG 0.301598 MAX 0.325147 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11282.2 LOAD: AVG 0.301598 MAX 0.319635 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11282.2 LDB: =============== DONE WITH MIGRATION ================ 11282.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42418500 -797.441 463.639 187.432 463.639 32.5776 -306.854 187.432 -306.854 -205.605 GPRESSURE: 42418500 -648.698 236.779 39.2126 519.506 23.5272 -258.048 -17.8843 -98.8924 -252.781 PRESSAVG: 42418500 38.4034 15.1106 -9.41441 15.1106 13.7474 -51.1852 -9.41441 -51.1852 21.1366 GPRESSAVG: 42418500 38.8681 13.451 -11.3396 14.135 12.0053 -52.6592 -9.29636 -49.7961 20.9833 TIMING: 42418500 CPU: 11283.5, 0.00900821/step Wall: 11283.5, 0.00900821/step, 18.971 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42418500 1852.5102 10385.2971 6849.8518 86.6249 -67656.8010 -692.7960 0.0000 0.0000 21971.8967 -27203.4163 310.4960 -49175.3130 -27038.1093 310.8388 -323.4892 -292.6508 311083.6764 24.4291 23.9522 PRESSURE: 42419000 468.751 332.109 -348.193 332.109 -74.7452 -236.025 -348.193 -236.025 177.893 GPRESSURE: 42419000 427.075 186.23 -399.212 452.402 -10.4089 -249.234 -317.129 -41.6377 172.164 PRESSAVG: 42419000 26.3647 -54.7972 -8.06458 -54.7972 -5.26982 -25.4345 -8.06458 -25.4345 22.1797 GPRESSAVG: 42419000 25.3051 -55.6828 -6.28889 -53.3254 -5.42324 -25.6996 -9.75287 -22.5873 20.8306 TIMING: 42419000 CPU: 11288, 0.00894568/step Wall: 11288, 0.00894568/step, 18.8381 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42419000 1938.8979 10391.0076 6890.2163 76.5110 -67549.7362 -718.7172 0.0000 0.0000 21691.4731 -27280.3475 306.5332 -48971.8206 -27099.6328 310.5614 190.6330 196.2769 311073.2401 14.4249 13.5708 PRESSURE: 42419500 234.283 -11.4438 495.174 -11.4438 133.23 491.626 495.174 491.626 -367.714 GPRESSURE: 42419500 65.517 -115.938 405.78 -55.1688 262.799 266.619 231.732 313.99 -331.166 PRESSAVG: 42419500 16.4057 1.69307 -8.96426 1.69307 -3.42863 -12.0495 -8.96426 -12.0495 3.43721 GPRESSAVG: 42419500 16.4306 2.82642 -8.4488 0.151314 -2.80838 -12.7247 -9.14435 -13.5876 2.89435 TIMING: 42419500 CPU: 11292.5, 0.00901824/step Wall: 11292.5, 0.00901824/step, 18.9897 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42419500 1869.4389 10352.2238 6824.1795 72.1205 -67662.6570 -703.0244 0.0000 0.0000 21899.3193 -27348.3995 309.4703 -49247.7187 -27189.1534 309.4485 -0.0669 -0.9501 311279.5575 5.4714 5.5055 LDB: ============= START OF LOAD BALANCING ============== 11296.2 LDB: ============== END OF LOAD BALANCING =============== 11296.2 LDB: =============== DONE WITH MIGRATION ================ 11296.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11296.6 LDB: Largest compute 104 load 0.042064 is 14.0% of average load 0.300190 LDB: Average compute 0.011335 is 3.8% of average load 0.300190 LDB: TIME 11296.6 LOAD: AVG 0.30019 MAX 0.324863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11296.6 LOAD: AVG 0.30019 MAX 0.324863 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11296.6 LOAD: AVG 0.30019 MAX 0.318172 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11296.6 LDB: =============== DONE WITH MIGRATION ================ 11296.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42420000 WRITING COORDINATES TO RESTART FILE AT STEP 42420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42420000 78.0346 219.232 159.565 219.232 249.17 -93.0683 159.565 -93.0683 -23.656 GPRESSURE: 42420000 -60.9131 113.999 -88.8978 152.348 327.497 -234.158 110.499 -76.864 94.1196 PRESSAVG: 42420000 -69.8319 32.1588 20.9165 32.1588 46.9236 -52.1527 20.9165 -52.1527 9.45707 GPRESSAVG: 42420000 -69.0257 34.3162 19.8133 32.1474 46.5515 -51.2462 24.6181 -51.9755 10.004 TIMING: 42420000 CPU: 11297, 0.00902777/step Wall: 11297, 0.00902777/step, 19.0085 hours remaining, 3695.937500 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: 42420000 1860.6807 10291.4529 6819.5893 83.6280 -67890.2275 -545.4156 0.0000 0.0000 21901.8376 -27478.4547 309.5059 -49380.2923 -27305.7551 310.1601 101.1828 120.2343 311348.8201 -4.4837 -4.1567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42420000 PRESSURE: 42420500 -222.572 76.2837 -181.819 76.2837 -223.905 -404.938 -181.819 -404.938 316.893 GPRESSURE: 42420500 -117.819 140.046 -95.1244 69.1825 -359.742 -341.324 -252.154 -236.03 399.515 PRESSAVG: 42420500 -50.9197 -33.3141 -4.00903 -33.3141 52.0176 -61.6381 -4.00903 -61.6381 -0.2936 GPRESSAVG: 42420500 -52.3812 -32.0715 -3.43642 -33.5658 52.1696 -61.1896 -4.99038 -62.8726 -0.396396 TIMING: 42420500 CPU: 11301.5, 0.00895134/step Wall: 11301.5, 0.00895134/step, 18.8463 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42420500 1796.2354 10325.7542 6801.1371 81.5092 -68215.5996 -355.7120 0.0000 0.0000 21959.0476 -27607.6282 310.3144 -49566.6758 -27444.5375 309.4213 -43.1950 -26.0158 310803.9580 0.2681 -0.2027 PRESSURE: 42421000 -22.2706 87.957 -281.389 87.957 474.441 -314.534 -281.389 -314.534 -229.104 GPRESSURE: 42421000 -54.5856 5.77189 -220.119 185.383 430.778 -118.004 -98.743 -368.307 -151.855 PRESSAVG: 42421000 -6.41149 14.5186 -2.93631 14.5186 -36.3304 17.3527 -2.93631 17.3527 0.336306 GPRESSAVG: 42421000 -4.57938 13.8452 -2.58317 15.5879 -38.1203 17.6617 -4.02063 17.7651 -0.316499 TIMING: 42421000 CPU: 11306, 0.0089806/step Wall: 11306, 0.0089806/step, 18.9067 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42421000 1847.3092 10489.7845 6845.6986 87.4817 -68025.5846 -564.4033 0.0000 0.0000 21941.8652 -27377.8487 310.0716 -49319.7138 -27203.7147 309.8738 74.3556 74.7789 309924.3806 -14.1352 -14.3387 LDB: ============= START OF LOAD BALANCING ============== 11310.6 LDB: ============== END OF LOAD BALANCING =============== 11310.6 LDB: =============== DONE WITH MIGRATION ================ 11310.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11310.9 LDB: Largest compute 104 load 0.038727 is 12.8% of average load 0.301676 LDB: Average compute 0.011349 is 3.8% of average load 0.301676 LDB: TIME 11310.9 LOAD: AVG 0.301676 MAX 0.333199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11310.9 LOAD: AVG 0.301676 MAX 0.333199 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11310.9 LOAD: AVG 0.301676 MAX 0.319135 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11311 LDB: =============== DONE WITH MIGRATION ================ 11311 Info: useSync: 1 useProxySync: 0 PRESSURE: 42421500 -206.238 30.5992 62.7744 30.5992 236.655 6.68451 62.7744 6.68451 -358.639 GPRESSURE: 42421500 -262.495 50.7439 -183.192 160.733 307.263 32.9378 -94.7884 -52.1812 -297.612 PRESSAVG: 42421500 -18.108 -37.6781 25.2803 -37.6781 11.3547 20.1062 25.2803 20.1062 14.3647 GPRESSAVG: 42421500 -19.1838 -38.5843 23.246 -37.3049 12.192 17.873 24.0106 21.4906 16.3273 TIMING: 42421500 CPU: 11310.4, 0.00892287/step Wall: 11310.4, 0.00892287/step, 18.7839 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42421500 1866.9062 10406.2267 6801.8649 77.6717 -67916.4907 -544.1487 0.0000 0.0000 22020.3301 -27287.6399 311.1804 -49307.9700 -27108.0429 310.4663 -109.4072 -84.2815 311478.7166 2.5371 3.1119 PRESSURE: 42422000 154.611 -503.751 173.141 -503.751 785.912 -195.258 173.141 -195.258 258.387 GPRESSURE: 42422000 184.37 -569.367 92.2758 -497.379 793.436 -132.702 245.555 -287.401 359.73 PRESSAVG: 42422000 -11.6927 17.6971 13.0383 17.6971 59.5929 7.6616 13.0383 7.6616 -13.9797 GPRESSAVG: 42422000 -13.257 19.3328 14.2855 14.772 60.1004 6.75429 12.467 4.97439 -13.7664 TIMING: 42422000 CPU: 11314.9, 0.0089468/step Wall: 11314.9, 0.0089468/step, 18.833 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42422000 1841.0887 10244.4715 6889.2129 76.5718 -67754.1171 -617.7534 0.0000 0.0000 22127.1828 -27193.3427 312.6904 -49320.5256 -27023.6925 310.5722 399.6368 445.8454 308391.8638 11.3068 11.0257 PRESSURE: 42422500 -547.553 629.496 279.392 629.496 54.6046 355.891 279.392 355.891 229.823 GPRESSURE: 42422500 -414.755 594.267 360.812 452.352 39.0427 454.603 -30.5106 283.814 161.187 PRESSAVG: 42422500 -55.2012 1.59387 9.80962 1.59387 -4.66971 -9.15126 9.80962 -9.15126 1.92794 GPRESSAVG: 42422500 -55.2891 -0.299387 11.3209 -0.625462 -4.76459 -8.85726 10.5241 -12.6354 0.645288 TIMING: 42422500 CPU: 11319.4, 0.0089656/step Wall: 11319.4, 0.0089656/step, 18.8713 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42422500 1837.2318 10370.1946 6874.0767 96.8570 -67566.3606 -659.0111 0.0000 0.0000 21920.3327 -27126.6788 309.7673 -49047.0115 -26964.0220 310.5810 -87.7085 -71.5084 311620.8219 -19.3143 -19.8028 LDB: ============= START OF LOAD BALANCING ============== 11324.9 LDB: ============== END OF LOAD BALANCING =============== 11324.9 LDB: =============== DONE WITH MIGRATION ================ 11324.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11325.3 LDB: Largest compute 2598 load 0.040118 is 13.3% of average load 0.302031 LDB: Average compute 0.011359 is 3.8% of average load 0.302031 LDB: TIME 11325.3 LOAD: AVG 0.302031 MAX 0.323708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11325.3 LOAD: AVG 0.302031 MAX 0.323708 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11325.3 LOAD: AVG 0.302031 MAX 0.320006 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11325.3 LDB: =============== DONE WITH MIGRATION ================ 11325.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42423000 123.804 -75.5488 23.4859 -75.5488 -386.792 -499.05 23.4859 -499.05 -155.824 GPRESSURE: 42423000 119.934 -101.455 49.8455 -198.825 -215.08 -519.754 -44.3705 -568.464 -205.899 PRESSAVG: 42423000 46.057 -9.40594 -18.4343 -9.40594 -4.87193 -18.4281 -18.4343 -18.4281 17.0992 GPRESSAVG: 42423000 48.1589 -11.1977 -19.2498 -8.38083 -6.12659 -18.954 -18.1477 -17.9167 15.0788 TIMING: 42423000 CPU: 11323.9, 0.00899278/step Wall: 11323.9, 0.00899278/step, 18.9273 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42423000 1841.9473 10423.2267 6821.0130 79.2470 -67759.6652 -631.4851 0.0000 0.0000 21894.4821 -27331.2342 309.4020 -49225.7164 -27156.8318 309.8970 -139.6039 -100.3483 311647.1207 19.4281 19.0370 PRESSURE: 42423500 172.009 -491.076 383.072 -491.076 197.26 -33.1949 383.072 -33.1949 80.0453 GPRESSURE: 42423500 264.525 -517.977 236.3 -299.33 158.891 44.5339 339.798 -6.43895 118.077 PRESSAVG: 42423500 -13.43 6.13257 14.3507 6.13257 -24.8146 -3.07825 14.3507 -3.07825 3.02489 GPRESSAVG: 42423500 -18.0674 9.1138 12.7376 7.40918 -22.9936 -0.864199 15.7874 -3.11205 3.36094 TIMING: 42423500 CPU: 11328.3, 0.00893082/step Wall: 11328.3, 0.00893082/step, 18.7956 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42423500 1861.8725 10231.2842 6814.0320 84.2644 -67781.5192 -641.1004 0.0000 0.0000 22013.8570 -27417.3095 311.0889 -49431.1665 -27240.2066 310.5214 149.7716 180.4978 310799.8289 -11.7399 -12.5667 PRESSURE: 42424000 283.029 -238.156 1.51089 -238.156 -531.644 85.8674 1.51089 85.8674 -91.382 GPRESSURE: 42424000 50.2621 -270.364 156.672 -231.964 -238.517 49.057 -44.9913 194.86 -67.961 PRESSAVG: 42424000 56.0704 22.5224 -38.817 22.5224 3.93078 -43.2474 -38.817 -43.2474 29.2978 GPRESSAVG: 42424000 53.0821 23.856 -36.4862 21.3439 -1.04006 -43.8547 -38.2891 -44.1841 30.15 TIMING: 42424000 CPU: 11332.8, 0.0089807/step Wall: 11332.8, 0.0089807/step, 18.8994 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42424000 1853.2690 10362.5955 6821.8893 67.3353 -67719.0780 -723.1655 0.0000 0.0000 21770.5526 -27566.6018 307.6507 -49337.1544 -27397.8803 308.8453 -113.3326 -85.4052 311528.0432 29.7663 27.3973 PRESSURE: 42424500 94.8027 -117.972 -234.621 -117.972 -129.892 -104.786 -234.621 -104.786 305.271 GPRESSURE: 42424500 79.8593 3.73914 -220.801 -306.601 -141.125 -36.6309 -426.569 -16.5318 381.264 PRESSAVG: 42424500 28.0643 -2.96236 20.4696 -2.96236 -11.4605 24.3188 20.4696 24.3188 -14.0776 GPRESSAVG: 42424500 27.2384 -4.89796 19.7842 -2.56679 -11.5063 24.6274 20.7849 23.5646 -14.4544 TIMING: 42424500 CPU: 11337.4, 0.00903753/step Wall: 11337.4, 0.00903753/step, 19.0177 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42424500 1884.2640 10364.2066 6875.2595 79.3066 -68093.5932 -554.1749 0.0000 0.0000 21845.3160 -27599.4154 308.7072 -49444.7314 -27432.6779 308.4390 90.0608 106.6662 310357.2021 0.8421 0.4259 LDB: ============= START OF LOAD BALANCING ============== 11339.3 LDB: ============== END OF LOAD BALANCING =============== 11339.3 LDB: =============== DONE WITH MIGRATION ================ 11339.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11339.7 LDB: Largest compute 104 load 0.037248 is 12.3% of average load 0.301825 LDB: Average compute 0.011361 is 3.8% of average load 0.301825 LDB: TIME 11339.7 LOAD: AVG 0.301825 MAX 0.323601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11339.7 LOAD: AVG 0.301825 MAX 0.323601 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11339.7 LOAD: AVG 0.301825 MAX 0.319714 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11339.7 LDB: =============== DONE WITH MIGRATION ================ 11339.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42425000 WRITING COORDINATES TO RESTART FILE AT STEP 42425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42425000 34.6339 -38.9058 -24.8918 -38.9058 -198.415 157.919 -24.8918 157.919 315.835 GPRESSURE: 42425000 78.6105 -75.2102 -125.817 -6.68325 -295.742 127.052 -16.6123 42.357 461.019 PRESSAVG: 42425000 41.5624 -5.81707 11.9919 -5.81707 -33.0937 -3.47894 11.9919 -3.47894 -35.2314 GPRESSAVG: 42425000 40.3476 -6.46833 13.0371 -5.41846 -30.9237 -4.25246 9.94501 -5.95119 -36.2251 TIMING: 42425000 CPU: 11341.9, 0.00907361/step Wall: 11341.9, 0.00907361/step, 19.0924 hours remaining, 3695.937500 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: 42425000 1811.9909 10334.6439 6804.3741 79.9438 -67682.0465 -596.1775 0.0000 0.0000 21730.8657 -27516.4056 307.0898 -49247.2713 -27349.6149 308.8235 50.6845 81.2958 311143.7402 -8.9209 -8.9337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42425000 PRESSURE: 42425500 -341.974 -111.394 70.2538 -111.394 16.956 7.7624 70.2538 7.7624 -632.152 GPRESSURE: 42425500 -372.727 54.8538 26.6403 -343.478 147.988 -30.7214 71.1037 -15.2062 -619.49 PRESSAVG: 42425500 67.0112 -31.4235 -59.3273 -31.4235 -11.2885 -8.44223 -59.3273 -8.44223 14.8952 GPRESSAVG: 42425500 67.8508 -31.3956 -59.0329 -28.5525 -12.411 -9.62997 -59.8924 -8.4698 14.2182 TIMING: 42425500 CPU: 11346.4, 0.00895158/step Wall: 11346.4, 0.00895158/step, 18.8344 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42425500 1869.6708 10341.8373 6776.7760 79.3995 -68078.6235 -505.7962 0.0000 0.0000 21921.1242 -27595.6119 309.7785 -49516.7361 -27420.5089 308.5276 -319.0566 -281.4094 310157.0084 23.5393 23.2193 PRESSURE: 42426000 -641.745 189.037 -280.658 189.037 -379.413 520.698 -280.658 520.698 -19.0493 GPRESSURE: 42426000 -460.464 338.312 -193.23 5.41704 -332.849 481.813 -133.811 243.063 -188.261 PRESSAVG: 42426000 19.4604 -12.8598 -1.47705 -12.8598 -38.7977 36.1069 -1.47705 36.1069 21.3652 GPRESSAVG: 42426000 18.02 -13.2319 1.24249 -15.8387 -38.5825 36.3039 -2.87936 34.2849 20.6924 TIMING: 42426000 CPU: 11350.9, 0.00904584/step Wall: 11350.9, 0.00904584/step, 19.0315 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42426000 1856.3498 10350.5991 6850.5569 92.9363 -67801.2967 -588.6263 0.0000 0.0000 21843.0889 -27396.3919 308.6757 -49239.4809 -27227.3008 308.8431 -346.7358 -327.1915 312170.2681 0.6760 0.0433 LDB: ============= START OF LOAD BALANCING ============== 11353.7 LDB: ============== END OF LOAD BALANCING =============== 11353.7 LDB: =============== DONE WITH MIGRATION ================ 11353.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11354.1 LDB: Largest compute 104 load 0.036245 is 12.0% of average load 0.301914 LDB: Average compute 0.011340 is 3.8% of average load 0.301914 LDB: TIME 11354.1 LOAD: AVG 0.301914 MAX 0.329473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11354.1 LOAD: AVG 0.301914 MAX 0.329473 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11354.1 LOAD: AVG 0.301914 MAX 0.320013 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11354.1 LDB: =============== DONE WITH MIGRATION ================ 11354.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42426500 258.433 -131.665 -309.902 -131.665 528.229 -295.41 -309.902 -295.41 185.733 GPRESSURE: 42426500 253.709 39.9855 -355.013 -221.737 605.892 -275.587 -320.343 -169.248 223.993 PRESSAVG: 42426500 -31.667 -32.9192 -17.7352 -32.9192 -41.4342 5.23067 -17.7352 5.23067 -23.3673 GPRESSAVG: 42426500 -32.7472 -33.2383 -18.3353 -34.4986 -43.6028 6.07596 -16.7025 6.41741 -22.942 TIMING: 42426500 CPU: 11355.4, 0.00902846/step Wall: 11355.4, 0.00902845/step, 18.9936 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42426500 1856.7684 10317.9988 6831.6502 83.6034 -67877.0046 -571.7643 0.0000 0.0000 22249.4097 -27109.3384 314.4176 -49358.7482 -26936.2504 311.0973 324.1316 361.1980 311990.8326 -32.1562 -33.0973 PRESSURE: 42427000 273.141 -463.416 11.3281 -463.416 789.72 -92.2379 11.3281 -92.2379 195.259 GPRESSURE: 42427000 238.461 -455.233 -47.8047 -320.8 774.149 -111.998 239.081 -282.372 300.232 PRESSAVG: 42427000 51.5064 -51.3407 -43.0711 -51.3407 -45.2769 12.4301 -43.0711 12.4301 25.7596 GPRESSAVG: 42427000 52.1119 -52.9446 -42.8115 -48.5302 -43.3017 13.0551 -41.6185 13.6953 25.0047 TIMING: 42427000 CPU: 11359.9, 0.00900586/step Wall: 11359.9, 0.00900586/step, 18.9448 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42427000 1928.6683 10363.3154 6860.4411 80.8868 -67859.6171 -561.4550 0.0000 0.0000 21956.1281 -27231.6324 310.2731 -49187.7605 -27056.0055 311.9129 419.3734 437.6139 309483.1702 10.6630 11.2717 PRESSURE: 42427500 -81.3712 138.037 170.717 138.037 267.439 163.049 170.717 163.049 140.909 GPRESSURE: 42427500 -42.4149 197.803 209.698 158.455 159.643 274.719 1.87506 304.882 149.417 PRESSAVG: 42427500 102.009 -70.7481 -31.4168 -70.7481 -64.0895 21.5292 -31.4168 21.5292 24.8941 GPRESSAVG: 42427500 104.297 -72.9945 -32.8101 -70.552 -65.2699 21.9274 -32.1612 22.1438 26.1322 TIMING: 42427500 CPU: 11364.4, 0.00900598/step Wall: 11364.4, 0.00900597/step, 18.9438 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42427500 1832.5054 10246.8846 6920.5041 93.6715 -67868.2085 -754.9720 0.0000 0.0000 21928.4066 -27601.2081 309.8814 -49529.6148 -27422.9215 310.5048 108.9921 88.8816 310101.0871 20.9380 21.7198 LDB: ============= START OF LOAD BALANCING ============== 11368.2 LDB: ============== END OF LOAD BALANCING =============== 11368.2 LDB: =============== DONE WITH MIGRATION ================ 11368.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11368.5 LDB: Largest compute 2901 load 0.037073 is 12.3% of average load 0.300909 LDB: Average compute 0.011352 is 3.8% of average load 0.300909 LDB: TIME 11368.5 LOAD: AVG 0.300909 MAX 0.320785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11368.5 LOAD: AVG 0.300909 MAX 0.320785 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11368.5 LOAD: AVG 0.300909 MAX 0.318932 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11368.5 LDB: =============== DONE WITH MIGRATION ================ 11368.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42428000 -71.1754 -178.608 282.744 -178.608 -32.227 -84.2998 282.744 -84.2998 -285.015 GPRESSURE: 42428000 -16.6329 -75.3942 253.58 -116.187 182.572 -60.452 422.219 174.884 -438.079 PRESSAVG: 42428000 36.404 -7.908 5.15767 -7.908 12.0199 21.1794 5.15767 21.1794 -0.314049 GPRESSAVG: 42428000 36.8684 -3.87565 4.87632 -8.72892 15.0005 20.5537 5.8172 21.3305 -1.05039 TIMING: 42428000 CPU: 11368.9, 0.00904237/step Wall: 11368.9, 0.00904237/step, 19.0191 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42428000 1882.3510 10357.6327 6819.2989 76.8547 -67805.9174 -596.0808 0.0000 0.0000 22000.1601 -27265.7007 310.8954 -49265.8608 -27094.6810 308.7907 -129.4724 -90.7134 309827.3355 16.0366 16.9395 PRESSURE: 42428500 454.382 -115.2 140.15 -115.2 -139.802 366.629 140.15 366.629 -460.009 GPRESSURE: 42428500 333.138 -360.987 177.025 84.9279 -157.379 480.457 -123.13 223.421 -287.961 PRESSAVG: 42428500 -26.2547 -33.3495 -14.4844 -33.3495 2.62159 11.5965 -14.4844 11.5965 1.37978 GPRESSAVG: 42428500 -23.7252 -33.6545 -16.8066 -30.995 2.50638 12.9739 -14.5241 10.258 0.382511 TIMING: 42428500 CPU: 11373.5, 0.0090779/step Wall: 11373.5, 0.00907791/step, 19.0926 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42428500 1857.8797 10401.2547 6870.5634 85.9113 -67566.7664 -770.9297 0.0000 0.0000 21821.6373 -27300.4497 308.3726 -49122.0870 -27126.8840 310.2357 -48.4766 -37.4006 311355.8526 -7.4178 -6.9454 PRESSURE: 42429000 -173.336 -0.843894 46.9328 -0.843894 -204.397 -98.7124 46.9328 -98.7124 -482.352 GPRESSURE: 42429000 -159.208 -134.605 -60.8763 296.996 -232.392 -37.7334 127.611 -144.604 -454.148 PRESSAVG: 42429000 16.6587 3.45443 -7.16423 3.45443 -74.3663 19.4754 -7.16423 19.4754 44.3026 GPRESSAVG: 42429000 19.0938 3.27703 -5.94161 6.49737 -73.5277 19.0117 -7.41209 19.3217 45.1589 TIMING: 42429000 CPU: 11378, 0.00902802/step Wall: 11378, 0.00902802/step, 18.9864 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42429000 1990.7097 10413.9984 6842.0159 98.1162 -67850.7573 -649.4863 0.0000 0.0000 21733.0732 -27422.3302 307.1210 -49155.4034 -27250.4752 309.9553 -286.6950 -281.9159 309583.0882 -4.4683 -3.0917 LDB: ============= START OF LOAD BALANCING ============== 11382.6 LDB: ============== END OF LOAD BALANCING =============== 11382.6 LDB: =============== DONE WITH MIGRATION ================ 11382.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11383 LDB: Largest compute 117 load 0.037321 is 12.3% of average load 0.302426 LDB: Average compute 0.011383 is 3.8% of average load 0.302426 LDB: TIME 11383 LOAD: AVG 0.302426 MAX 0.329452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11383 LOAD: AVG 0.302426 MAX 0.329452 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11383 LOAD: AVG 0.302426 MAX 0.320399 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11383 LDB: =============== DONE WITH MIGRATION ================ 11383 Info: useSync: 1 useProxySync: 0 PRESSURE: 42429500 -237.794 434.643 398.162 434.643 -285.457 361.865 398.162 361.865 -18.4369 GPRESSURE: 42429500 -230.177 476.171 233.152 293.253 -228.06 320.219 380.803 334.78 -68.0926 PRESSAVG: 42429500 -9.81576 12.2487 117.341 12.2487 -30.6519 30.6038 117.341 30.6038 38.2028 GPRESSAVG: 42429500 -11.3982 12.7301 118.434 11.1544 -31.068 29.8992 115.676 32.843 39.1016 TIMING: 42429500 CPU: 11382.5, 0.00903546/step Wall: 11382.5, 0.00903546/step, 19.0008 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42429500 1841.8910 10446.0306 6821.5375 82.7721 -67584.5104 -760.5914 0.0000 0.0000 21751.2980 -27401.5725 307.3786 -49152.8706 -27230.1156 309.2076 -180.5627 -175.4433 310521.9615 -0.7549 -1.1215 PRESSURE: 42430000 -133.357 -265.57 -125.265 -265.57 -134.821 -107.18 -125.265 -107.18 7.81206 GPRESSURE: 42430000 6.52857 -111.996 -192.355 -128.798 -187.338 -110.947 -237.031 -125.41 61.5063 PRESSAVG: 42430000 15.9888 12.2786 59.4324 12.2786 -35.2235 36.1324 59.4324 36.1324 19.8002 GPRESSAVG: 42430000 16.868 11.2228 56.7443 12.1968 -35.9879 35.6829 60.6904 36.7305 20.5898 TIMING: 42430000 CPU: 11387, 0.00897964/step Wall: 11387, 0.00897964/step, 18.8822 hours remaining, 3695.937500 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: 42430000 1863.8783 10316.1291 6932.3159 81.4364 -67666.6907 -659.0917 0.0000 0.0000 21698.1910 -27433.8317 306.6281 -49132.0227 -27261.4231 309.2900 -86.7884 -39.7679 311203.8359 0.1885 0.4900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42430000 WRITING COORDINATES TO DCD FILE AT STEP 42430000 WRITING COORDINATES TO RESTART FILE AT STEP 42430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42430500 -220.597 -106.015 107.463 -106.015 -426.3 216.616 107.463 216.616 172.277 GPRESSURE: 42430500 -126.039 -143.326 45.5689 -285.129 -437.177 216.8 158.517 252.955 162.209 PRESSAVG: 42430500 4.92754 8.91203 24.8894 8.91203 -18.3622 41.5422 24.8894 41.5422 -23.3613 GPRESSAVG: 42430500 5.72777 8.23311 24.9963 10.0532 -19.0711 40.7652 22.2889 43.0259 -22.793 TIMING: 42430500 CPU: 11391.5, 0.00892326/step Wall: 11391.5, 0.00892326/step, 18.7624 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42430500 1863.7379 10379.1315 6821.3458 92.5763 -67844.2034 -813.0602 0.0000 0.0000 21827.9704 -27672.5017 308.4621 -49500.4721 -27497.6304 309.2054 -158.2067 -133.6692 309902.5063 -12.2653 -12.0455 LDB: ============= START OF LOAD BALANCING ============== 11397 LDB: ============== END OF LOAD BALANCING =============== 11397 LDB: =============== DONE WITH MIGRATION ================ 11397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11397.3 LDB: Largest compute 2501 load 0.040497 is 13.4% of average load 0.303011 LDB: Average compute 0.011399 is 3.8% of average load 0.303011 LDB: TIME 11397.4 LOAD: AVG 0.303011 MAX 0.322372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11397.4 LOAD: AVG 0.303011 MAX 0.322372 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11397.4 LOAD: AVG 0.303011 MAX 0.321109 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11397.4 LDB: =============== DONE WITH MIGRATION ================ 11397.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42431000 -557.94 154.784 132.184 154.784 -379.515 72.2896 132.184 72.2896 843.881 GPRESSURE: 42431000 -516.094 175.89 129.05 274.259 -290.089 8.07278 42.6177 62.1684 773.63 PRESSAVG: 42431000 74.1711 36.0815 -39.94 36.0815 -9.44158 50.1741 -39.94 50.1741 37.0024 GPRESSAVG: 42431000 73.8811 36.0505 -40.3098 35.1198 -7.06103 48.545 -39.8775 50.0772 34.586 TIMING: 42431000 CPU: 11396, 0.00898783/step Wall: 11396, 0.00898783/step, 18.8969 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42431000 1851.6038 10391.4391 6819.8226 79.1652 -67878.5220 -726.8041 0.0000 0.0000 21828.2495 -27635.0461 308.4660 -49463.2955 -27462.7389 309.3425 -31.1913 -10.8510 309478.3315 33.9106 33.8020 PRESSURE: 42431500 14.4505 58.5769 -216.334 58.5769 436.324 -237.742 -216.334 -237.742 -180.636 GPRESSURE: 42431500 -27.3661 -194.659 -311.422 -259.776 402.159 -138.209 -212.362 -237.984 -90.1208 PRESSAVG: 42431500 -20.4522 62.6775 34.8903 62.6775 -22.315 68.4384 34.8903 68.4384 4.38147 GPRESSAVG: 42431500 -19.0656 63.0604 35.425 60.8152 -23.1971 68.2104 36.2044 68.4684 5.59881 TIMING: 42431500 CPU: 11400.4, 0.00893237/step Wall: 11400.4, 0.00893237/step, 18.7791 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42431500 1884.4676 10405.6677 6818.6086 85.5089 -68132.0697 -485.6434 0.0000 0.0000 21982.8770 -27440.5834 310.6511 -49423.4604 -27273.0593 309.5503 90.0459 94.8907 310225.5286 -12.7953 -12.2213 PRESSURE: 42432000 -486.845 168.02 -92.4857 168.02 -35.9197 -57.7215 -92.4857 -57.7215 -170.602 GPRESSURE: 42432000 -428.253 -70.814 -89.8688 43.1029 -257.03 -46.0844 -209.528 -138.658 68.534 PRESSAVG: 42432000 82.7598 48.8678 -36.566 48.8678 -44.4798 22.0595 -36.566 22.0595 3.13749 GPRESSAVG: 42432000 82.0575 49.6178 -38.0466 50.2856 -44.6449 22.2613 -31.414 20.7437 4.34239 TIMING: 42432000 CPU: 11404.9, 0.00900615/step Wall: 11404.9, 0.00900615/step, 18.9329 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42432000 1854.5460 10319.5419 6855.5584 84.5820 -67625.7332 -674.1357 0.0000 0.0000 21930.2087 -27255.4320 309.9069 -49185.6406 -27070.9896 309.9603 -231.1223 -205.5829 311267.1210 13.8058 13.9183 PRESSURE: 42432500 -9.0191 -274.129 -83.7996 -274.129 197.187 352.481 -83.7996 352.481 -283.964 GPRESSURE: 42432500 143.78 -470.058 -90.328 -60.2965 53.9259 379.694 -41.551 224.914 -230.181 PRESSAVG: 42432500 37.7625 -35.6905 51.78 -35.6905 -2.40009 63.0293 51.78 63.0293 12.1002 GPRESSAVG: 42432500 36.4377 -33.0629 50.4746 -36.1738 -1.06644 62.2191 52.261 62.6206 11.5586 TIMING: 42432500 CPU: 11409.5, 0.00911238/step Wall: 11409.5, 0.00911238/step, 19.155 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42432500 1872.5909 10292.8162 6824.6291 74.8507 -67328.2688 -955.8839 0.0000 0.0000 21970.1674 -27249.0984 310.4715 -49219.2658 -27077.0128 310.8508 -31.9322 -10.8250 309517.5924 15.8209 15.6433 LDB: ============= START OF LOAD BALANCING ============== 11411.4 LDB: ============== END OF LOAD BALANCING =============== 11411.4 LDB: =============== DONE WITH MIGRATION ================ 11411.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11411.8 LDB: Largest compute 104 load 0.039832 is 13.2% of average load 0.302726 LDB: Average compute 0.011366 is 3.8% of average load 0.302726 LDB: TIME 11411.8 LOAD: AVG 0.302726 MAX 0.331068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11411.8 LOAD: AVG 0.302726 MAX 0.331068 PROXIES: TOTAL 1102 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11411.8 LOAD: AVG 0.302726 MAX 0.320418 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11411.8 LDB: =============== DONE WITH MIGRATION ================ 11411.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42433000 -116.309 -68.0058 297.264 -68.0058 -310.859 76.0614 297.264 76.0614 -373.276 GPRESSURE: 42433000 -19.8699 54.9764 227.663 -71.4097 -309.235 166.484 270.792 106.494 -369.579 PRESSAVG: 42433000 58.8419 -7.38749 27.6783 -7.38749 13.435 -3.85362 27.6783 -3.85362 38.6102 GPRESSAVG: 42433000 59.8497 -7.79013 28.1244 -7.57657 14.0219 -2.47752 26.4428 -3.08623 37.7703 TIMING: 42433000 CPU: 11414, 0.00895661/step Wall: 11414, 0.00895661/step, 18.8263 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42433000 1895.6684 10083.2291 6812.0437 72.5042 -67452.7169 -698.7135 0.0000 0.0000 22011.4432 -27276.5418 311.0548 -49287.9850 -27104.8417 309.6715 -266.8147 -232.8949 311680.2605 36.9624 37.2139 PRESSURE: 42433500 161.039 91.5812 -192.622 91.5812 -369.601 -141.277 -192.622 -141.277 23.7331 GPRESSURE: 42433500 31.5894 108.274 -268.56 4.62088 -226.105 100.765 -66.9005 25.4876 5.00905 PRESSAVG: 42433500 -21.148 8.04697 -25.2671 8.04697 9.0355 -3.42639 -25.2671 -3.42639 15.0937 GPRESSAVG: 42433500 -20.446 5.40967 -26.547 9.50505 9.54303 -2.26394 -26.0302 -3.75435 14.869 TIMING: 42433500 CPU: 11418.4, 0.00892042/step Wall: 11418.4, 0.00892042/step, 18.749 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42433500 1834.0877 10284.8395 6811.2955 77.1833 -67682.7418 -646.7403 0.0000 0.0000 21812.4092 -27509.6669 308.2422 -49322.0761 -27337.9767 309.7136 -61.6098 -63.1689 310729.7072 0.9937 1.3220 PRESSURE: 42434000 398.512 -8.41615 -53.2784 -8.41615 114.885 -112.064 -53.2784 -112.064 288.002 GPRESSURE: 42434000 381.97 86.4884 -161.527 -92.9624 228.274 -49.0728 287.496 -75.4608 201.127 PRESSAVG: 42434000 -26.9596 33.5137 -34.4078 33.5137 41.5732 59.8939 -34.4078 59.8939 8.36134 GPRESSAVG: 42434000 -26.7702 33.279 -33.1888 33.4963 41.8558 58.5937 -33.7821 61.1435 8.3044 TIMING: 42434000 CPU: 11422.9, 0.00888382/step Wall: 11422.9, 0.00888382/step, 18.6708 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42434000 1818.8973 10111.4069 6806.1328 74.1227 -67463.3166 -787.8506 0.0000 0.0000 21759.4911 -27681.1164 307.4944 -49440.6074 -27500.5399 308.8040 267.1331 270.4570 309731.4127 7.6583 7.7966 LDB: ============= START OF LOAD BALANCING ============== 11425.7 LDB: ============== END OF LOAD BALANCING =============== 11425.7 LDB: =============== DONE WITH MIGRATION ================ 11425.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11426.1 LDB: Largest compute 104 load 0.037826 is 12.5% of average load 0.301612 LDB: Average compute 0.011373 is 3.8% of average load 0.301612 LDB: TIME 11426.1 LOAD: AVG 0.301612 MAX 0.322467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11426.1 LOAD: AVG 0.301612 MAX 0.322467 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11426.1 LOAD: AVG 0.301612 MAX 0.319521 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11426.1 LDB: =============== DONE WITH MIGRATION ================ 11426.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42434500 574.856 74.4064 215.972 74.4064 117.887 -116.009 215.972 -116.009 1239.87 GPRESSURE: 42434500 577.728 -167.683 313.355 145.855 241.556 2.84787 -70.2209 -49.3812 1130.57 PRESSAVG: 42434500 58.6966 20.3437 -7.56263 20.3437 -8.82466 40.8529 -7.56263 40.8529 -8.15381 GPRESSAVG: 42434500 58.3335 18.1788 -8.01299 21.7831 -7.32754 40.1772 -9.52092 41.5581 -6.58106 TIMING: 42434500 CPU: 11427.3, 0.00893661/step Wall: 11427.3, 0.0089366/step, 18.7805 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42434500 1793.6815 10210.7036 6825.7265 89.5873 -67912.9807 -486.8842 0.0000 0.0000 21994.8866 -27485.2794 310.8208 -49480.1660 -27310.8173 308.1368 644.2048 649.9511 310244.0071 13.9060 14.8083 WRITING COORDINATES TO DCD FILE AT STEP 42435000 WRITING COORDINATES TO RESTART FILE AT STEP 42435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42435000 174.629 17.525 -235.285 17.525 482.393 -338.941 -235.285 -338.941 88.4227 GPRESSURE: 42435000 257.173 -100.633 -194.34 -24.3841 440.037 -285.364 -228.274 -221.149 112.216 PRESSAVG: 42435000 111.804 25.753 41.9822 25.753 -12.4267 -36.9531 41.9822 -36.9531 -33.505 GPRESSAVG: 42435000 112.18 25.703 41.2608 26.2398 -13.6659 -37.423 41.4206 -35.2826 -33.293 TIMING: 42435000 CPU: 11431.8, 0.00893088/step Wall: 11431.8, 0.00893088/step, 18.7672 hours remaining, 3695.937500 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: 42435000 1897.5864 10351.0092 6806.3558 84.5386 -67722.9867 -635.1191 0.0000 0.0000 22079.3099 -27139.3059 312.0139 -49218.6158 -26973.0893 310.2434 248.4816 269.8088 311263.3412 21.9574 21.7402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42435000 PRESSURE: 42435500 -260.914 -124.345 -89.8014 -124.345 75.8805 -380.907 -89.8014 -380.907 -489.574 GPRESSURE: 42435500 -273.775 -121.158 -12.4884 -171.415 158.943 -404.545 140.387 -183.699 -458.595 PRESSAVG: 42435500 -11.8825 35.319 -12.1493 35.319 13.0181 -10.0521 -12.1493 -10.0521 -10.6512 GPRESSAVG: 42435500 -12.0526 34.8585 -14.678 35.837 13.1024 -8.24126 -10.9304 -10.024 -10.1141 TIMING: 42435500 CPU: 11436.3, 0.00892658/step Wall: 11436.3, 0.00892658/step, 18.757 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42435500 1842.5308 10392.0993 6829.4591 80.0829 -67803.5604 -629.7795 0.0000 0.0000 21971.3376 -27317.8302 310.4881 -49289.1678 -27139.7701 310.4701 -224.8692 -191.1424 311387.8925 -3.1719 -3.0214 LDB: ============= START OF LOAD BALANCING ============== 11440 LDB: ============== END OF LOAD BALANCING =============== 11440 LDB: =============== DONE WITH MIGRATION ================ 11440 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11440.3 LDB: Largest compute 2511 load 0.038103 is 12.6% of average load 0.301255 LDB: Average compute 0.011351 is 3.8% of average load 0.301255 LDB: TIME 11440.4 LOAD: AVG 0.301255 MAX 0.322334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11440.4 LOAD: AVG 0.301255 MAX 0.322334 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11440.4 LOAD: AVG 0.301255 MAX 0.318986 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11440.4 LDB: =============== DONE WITH MIGRATION ================ 11440.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42436000 567.758 119.557 -70.0555 119.557 156.878 -9.54992 -70.0555 -9.54992 160.514 GPRESSURE: 42436000 595.531 33.4305 -221.845 36.1224 281.567 -132.213 -87.5806 334.936 178.87 PRESSAVG: 42436000 -4.15244 33.2549 -8.44335 33.2549 48.2889 -35.1169 -8.44335 -35.1169 21.533 GPRESSAVG: 42436000 -6.09861 31.6892 -8.06444 34.7292 50.1704 -34.9324 -10.9344 -34.8542 22.3846 TIMING: 42436000 CPU: 11440.7, 0.00896928/step Wall: 11440.7, 0.00896928/step, 18.8455 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42436000 1830.4152 10219.1824 6778.2700 78.0548 -67943.0666 -570.3156 0.0000 0.0000 21761.6916 -27845.7682 307.5255 -49607.4598 -27675.2078 309.5400 295.0503 351.9893 309954.3133 21.8898 22.1521 PRESSURE: 42436500 322.342 -24.2944 -232.538 -24.2944 433.108 241.426 -232.538 241.426 -193.368 GPRESSURE: 42436500 437.716 -202.613 -333.685 147.683 497.765 286.481 -148.851 161.637 -310.221 PRESSAVG: 42436500 4.7619 45.3991 -51.9921 45.3991 42.1285 -41.7316 -51.9921 -41.7316 3.35174 GPRESSAVG: 42436500 3.97833 47.0102 -51.9554 44.8872 41.1296 -41.2593 -50.6586 -41.7383 2.54539 TIMING: 42436500 CPU: 11445.2, 0.00890883/step Wall: 11445.2, 0.00890883/step, 18.7172 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42436500 1867.2502 10371.3927 6783.4022 83.4582 -67843.7855 -578.8737 0.0000 0.0000 21993.0450 -27324.1109 310.7948 -49317.1559 -27156.9227 308.0562 187.3607 208.4198 310040.8694 16.7474 15.8845 PRESSURE: 42437000 -348.127 71.8575 307.321 71.8575 160.662 281.497 307.321 281.497 -21.1808 GPRESSURE: 42437000 -316.139 139.27 275.501 -51.4343 315.106 278.988 218.471 244.51 -169.006 PRESSAVG: 42437000 -50.604 9.66978 25.1687 9.66978 -5.45021 -28.7983 25.1687 -28.7983 13.9538 GPRESSAVG: 42437000 -52.1615 10.127 25.2808 8.95756 -4.09833 -29.3475 27.8219 -27.77 13.6592 TIMING: 42437000 CPU: 11449.7, 0.00896257/step Wall: 11449.7, 0.00896257/step, 18.8289 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42437000 1849.5764 10369.7756 6874.9914 86.5835 -67476.2099 -727.8397 0.0000 0.0000 21733.7348 -27289.3879 307.1304 -49023.1227 -27117.8537 310.0178 -69.5487 -56.6797 310258.6593 -14.0335 -14.2002 LDB: ============= START OF LOAD BALANCING ============== 11454.3 LDB: ============== END OF LOAD BALANCING =============== 11454.3 LDB: =============== DONE WITH MIGRATION ================ 11454.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11454.7 LDB: Largest compute 93 load 0.038495 is 12.8% of average load 0.301455 LDB: Average compute 0.011316 is 3.8% of average load 0.301455 LDB: TIME 11454.7 LOAD: AVG 0.301455 MAX 0.326716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11454.7 LOAD: AVG 0.301455 MAX 0.326716 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11454.7 LOAD: AVG 0.301455 MAX 0.319355 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11454.7 LDB: =============== DONE WITH MIGRATION ================ 11454.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42437500 -418.985 149.408 104.72 149.408 -8.19551 3.07199 104.72 3.07199 -157.212 GPRESSURE: 42437500 -432.629 47.9132 216.809 149.751 44.7533 105.255 43.1398 -25.7705 -125.331 PRESSAVG: 42437500 -127.004 46.8355 26.6666 46.8355 142.561 -21.1908 26.6666 -21.1908 -14.2096 GPRESSAVG: 42437500 -123.739 47.3523 24.7013 46.5478 140.304 -19.8124 27.4859 -20.9258 -14.302 TIMING: 42437500 CPU: 11454.1, 0.00892614/step Wall: 11454.1, 0.00892614/step, 18.7511 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42437500 1859.9158 10442.0854 6865.0480 86.0625 -67338.1297 -925.9121 0.0000 0.0000 21883.8107 -27127.1194 309.2512 -49010.9301 -26952.9464 310.5169 -194.7975 -171.0689 312842.9371 0.4491 0.7543 PRESSURE: 42438000 910.128 56.2108 31.2533 56.2108 217.543 20.9473 31.2533 20.9473 -53.7257 GPRESSURE: 42438000 746.388 51.2586 62.9973 -54.6223 264.775 -54.0754 -174.833 132.443 129.214 PRESSAVG: 42438000 53.9162 12.2924 71.9376 12.2924 -49.3261 -79.2248 71.9376 -79.2248 -16.0228 GPRESSAVG: 42438000 54.8008 11.9883 71.8276 10.1418 -48.6621 -80.5431 72.2852 -79.4859 -14.8846 TIMING: 42438000 CPU: 11458.6, 0.00889219/step Wall: 11458.6, 0.00889219/step, 18.6785 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42438000 1864.9206 10245.7230 6768.3303 85.6039 -67636.7914 -640.9020 0.0000 0.0000 21860.8371 -27452.2784 308.9265 -49313.1155 -27272.6573 310.1078 357.9817 380.1255 309746.3729 -3.8109 -2.9153 PRESSURE: 42438500 316.342 198.601 239.675 198.601 312.227 -484.791 239.675 -484.791 242.812 GPRESSURE: 42438500 327.949 -2.77231 239.493 154.847 282.71 -359.726 155.869 -580.232 276.141 PRESSAVG: 42438500 17.867 -59.2161 10.175 -59.2161 -45.7776 -59.9486 10.175 -59.9486 48.6597 GPRESSAVG: 42438500 16.8244 -59.0859 10.3132 -57.6525 -45.9545 -61.0795 11.2712 -60.4734 48.6695 TIMING: 42438500 CPU: 11463.1, 0.0089495/step Wall: 11463.1, 0.0089495/step, 18.7977 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42438500 1830.7237 10295.8282 6731.7903 82.5494 -67922.7184 -507.8747 0.0000 0.0000 21878.0948 -27611.6066 309.1704 -49489.7014 -27440.7022 308.3262 290.4600 295.5998 309492.1705 6.9164 6.5131 LDB: ============= START OF LOAD BALANCING ============== 11468.6 LDB: ============== END OF LOAD BALANCING =============== 11468.6 LDB: =============== DONE WITH MIGRATION ================ 11468.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11468.9 LDB: Largest compute 2983 load 0.037284 is 12.4% of average load 0.301877 LDB: Average compute 0.011399 is 3.8% of average load 0.301877 LDB: TIME 11469 LOAD: AVG 0.301877 MAX 0.324161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11469 LOAD: AVG 0.301877 MAX 0.324161 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11469 LOAD: AVG 0.301877 MAX 0.319776 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11469 LDB: =============== DONE WITH MIGRATION ================ 11469 Info: useSync: 1 useProxySync: 0 PRESSURE: 42439000 -23.8671 77.265 103.271 77.265 39.889 -197.325 103.271 -197.325 561.579 GPRESSURE: 42439000 22.8393 150.279 189.617 232.359 96.7406 -188.854 110.388 -224.774 538.252 PRESSAVG: 42439000 66.345 -22.5873 -18.2454 -22.5873 -61.1781 73.3763 -18.2454 73.3763 -5.50465 GPRESSAVG: 42439000 64.9736 -22.4112 -18.6328 -22.1544 -60.313 72.56 -15.583 72.0841 -6.96916 TIMING: 42439000 CPU: 11467.6, 0.00899257/step Wall: 11467.6, 0.00899258/step, 18.8869 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42439000 1850.3305 10420.5385 6785.6584 95.6417 -67715.2536 -588.7395 0.0000 0.0000 21758.4069 -27393.4172 307.4790 -49151.8241 -27223.7894 309.7112 192.5335 219.2773 310028.7948 -0.1126 -0.7695 PRESSURE: 42439500 -193.144 253.649 27.2747 253.649 393.803 343.124 27.2747 343.124 -79.0912 GPRESSURE: 42439500 -113.512 209.806 -89.029 240.039 398.853 303.03 54.7793 371.226 -128.893 PRESSAVG: 42439500 -3.09289 -41.2996 -39.6342 -41.2996 -38.6528 10.6497 -39.6342 10.6497 -40.9774 GPRESSAVG: 42439500 -1.0028 -41.8627 -37.8367 -41.0234 -39.6379 9.431 -38.485 11.7256 -38.1587 TIMING: 42439500 CPU: 11472, 0.00895018/step Wall: 11472, 0.00895017/step, 18.7966 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42439500 1835.7703 10396.7700 6833.6582 92.9976 -68016.0494 -561.5675 0.0000 0.0000 21778.4628 -27639.9580 307.7625 -49418.4209 -27468.8667 308.8595 40.5226 52.1491 309041.3353 -27.5744 -26.2665 WRITING COORDINATES TO DCD FILE AT STEP 42440000 WRITING COORDINATES TO RESTART FILE AT STEP 42440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42440000 -200.669 -198.434 259.449 -198.434 -545.976 -122.922 259.449 -122.922 3.95359 GPRESSURE: 42440000 -219.79 -83.2063 231.568 -145.751 -579.958 -243.447 238.761 -158.877 71.0676 PRESSAVG: 42440000 65.4218 2.11633 -31.0094 2.11633 -47.7275 -18.556 -31.0094 -18.556 5.61133 GPRESSAVG: 42440000 66.1018 -0.640794 -30.163 4.40931 -48.1989 -18.77 -31.6352 -16.157 5.41703 TIMING: 42440000 CPU: 11476.5, 0.00899875/step Wall: 11476.5, 0.00899875/step, 18.8974 hours remaining, 3695.937500 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: 42440000 1921.6763 10221.2971 6873.4151 70.1765 -67956.2580 -566.6945 0.0000 0.0000 21939.7907 -27496.5968 310.0423 -49436.3876 -27322.8904 309.4789 -247.5637 -242.8937 310192.9428 7.7685 7.7733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42440000 PRESSURE: 42440500 -202.491 315.934 175.229 315.934 -119.01 -305.878 175.229 -305.878 -434.634 GPRESSURE: 42440500 -145.189 221.609 218.852 264.417 -283.422 -193.968 73.1658 -391.737 -264.129 PRESSAVG: 42440500 44.9483 6.49513 -70.8445 6.49513 -29.202 -35.9484 -70.8445 -35.9484 -25.0102 GPRESSAVG: 42440500 43.0502 8.79952 -70.7896 7.08677 -29.563 -36.5046 -70.7462 -35.4164 -25.0508 TIMING: 42440500 CPU: 11481.1, 0.0090782/step Wall: 11481.1, 0.0090782/step, 19.063 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42440500 1864.3678 10371.5365 6815.4473 71.3169 -68034.5629 -577.8820 0.0000 0.0000 22020.9223 -27468.8541 311.1888 -49489.7763 -27295.3429 309.4610 -252.0450 -230.9134 309912.4372 -3.0880 -3.8545 LDB: ============= START OF LOAD BALANCING ============== 11483 LDB: ============== END OF LOAD BALANCING =============== 11483 LDB: =============== DONE WITH MIGRATION ================ 11483 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11483.4 LDB: Largest compute 2511 load 0.038358 is 12.7% of average load 0.301575 LDB: Average compute 0.011376 is 3.8% of average load 0.301575 LDB: TIME 11483.4 LOAD: AVG 0.301575 MAX 0.330031 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11483.4 LOAD: AVG 0.301575 MAX 0.330031 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11483.4 LOAD: AVG 0.301575 MAX 0.31937 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11483.4 LDB: =============== DONE WITH MIGRATION ================ 11483.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42441000 -620.288 175.862 -85.8377 175.862 350.384 163.396 -85.8377 163.396 -147.079 GPRESSURE: 42441000 -570.651 -75.5673 -188.433 188.348 337.844 -5.12927 -129.617 44.9398 -122.679 PRESSAVG: 42441000 16.4551 6.94978 -16.4804 6.94978 3.58599 -36.9488 -16.4804 -36.9488 19.1206 GPRESSAVG: 42441000 15.7279 5.48144 -17.3303 5.89841 4.56407 -34.4948 -17.0366 -35.8698 18.2275 TIMING: 42441000 CPU: 11485.6, 0.00898636/step Wall: 11485.6, 0.00898636/step, 18.8689 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42441000 1866.3534 10325.7171 6849.6408 82.7670 -67340.1255 -887.3872 0.0000 0.0000 21940.9306 -27162.1038 310.0584 -49103.0344 -26991.1952 310.1990 -138.9943 -118.4952 311468.8959 13.0539 12.8398 PRESSURE: 42441500 524.057 -193.06 244.557 -193.06 425.416 48.6611 244.557 48.6611 -1095.88 GPRESSURE: 42441500 422.345 5.94309 239.047 -248.145 373.313 176.806 89.1027 -114.631 -857.156 PRESSAVG: 42441500 -11.2689 -103.707 -18.2538 -103.707 52.0055 -24.8265 -18.2538 -24.8265 -2.01292 GPRESSAVG: 42441500 -9.1402 -102.367 -17.2703 -103.363 52.7105 -26.3899 -18.0719 -23.2391 -2.91071 TIMING: 42441500 CPU: 11490, 0.00889925/step Wall: 11490, 0.00889925/step, 18.6847 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42441500 1880.9006 10333.7435 6817.9358 76.5148 -67859.9838 -685.1374 0.0000 0.0000 21880.5949 -27555.4317 309.2057 -49436.0266 -27377.6178 309.9631 -48.8028 -20.4995 311335.1770 12.9079 13.5532 PRESSURE: 42442000 -293.234 -173.571 -10.0895 -173.571 581.9 145.541 -10.0895 145.541 331.963 GPRESSURE: 42442000 -168.449 -247.057 41.6396 -50.7035 564.707 304.706 52.2727 114.248 269.872 PRESSAVG: 42442000 54.9274 -98.1106 8.37972 -98.1106 13.251 5.50099 8.37972 5.50099 13.3892 GPRESSAVG: 42442000 55.876 -98.7469 8.30267 -96.0903 14.4027 2.6952 9.81577 6.05536 11.0245 TIMING: 42442000 CPU: 11494.5, 0.00894037/step Wall: 11494.5, 0.00894037/step, 18.7698 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42442000 1854.1048 10285.7037 6847.1461 78.2358 -67888.5900 -571.1274 0.0000 0.0000 21728.3835 -27666.1436 307.0548 -49394.5271 -27487.5501 309.1452 206.8765 222.0435 309900.7352 27.1892 27.1011 LDB: ============= START OF LOAD BALANCING ============== 11497.3 LDB: ============== END OF LOAD BALANCING =============== 11497.3 LDB: =============== DONE WITH MIGRATION ================ 11497.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11497.7 LDB: Largest compute 104 load 0.038715 is 12.8% of average load 0.301874 LDB: Average compute 0.011367 is 3.8% of average load 0.301874 LDB: TIME 11497.7 LOAD: AVG 0.301874 MAX 0.329812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11497.7 LOAD: AVG 0.301874 MAX 0.329812 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11497.7 LOAD: AVG 0.301874 MAX 0.319145 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11497.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11497.7 PRESSURE: 42442500 401.956 -122.632 -160.738 -122.632 -148.734 -241.391 -160.738 -241.391 70.0481 GPRESSURE: 42442500 217.168 -168.398 -194.894 -126.188 74.9002 -216.519 -267.527 -151.494 106.562 PRESSAVG: 42442500 -63.1305 -37.5033 28.1325 -37.5033 23.3696 -3.09671 28.1325 -3.09671 -4.11293 GPRESSAVG: 42442500 -65.5682 -37.1415 28.8653 -38.2147 23.6785 -0.278836 26.8951 -2.83985 -2.73341 TIMING: 42442500 CPU: 11499, 0.00894624/step Wall: 11499, 0.00894624/step, 18.7809 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42442500 1902.9359 10212.7733 6782.2795 85.9003 -67665.4795 -516.3788 0.0000 0.0000 21894.8412 -27303.1282 309.4071 -49197.9694 -27134.1033 309.5279 107.7566 132.8767 311419.7181 -14.6246 -14.8744 PRESSURE: 42443000 -13.5985 -547.857 173.079 -547.857 -528.049 -547.059 173.079 -547.059 -178.592 GPRESSURE: 42443000 -64.8929 -421.936 78.5541 -389.097 -365.938 -490.614 155.542 -608.687 -211.375 PRESSAVG: 42443000 -3.13286 -12.8647 -5.01777 -12.8647 -32.5234 -70.253 -5.01777 -70.253 -31.3843 GPRESSAVG: 42443000 -2.44249 -16.2818 -6.541 -11.4 -32.2338 -72.2395 -5.89899 -69.419 -30.4203 TIMING: 42443000 CPU: 11503.4, 0.00891355/step Wall: 11503.4, 0.00891355/step, 18.711 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42443000 1836.8059 10339.7981 6789.4329 86.0252 -67465.4108 -594.9717 0.0000 0.0000 22066.8475 -26941.4730 311.8378 -49008.3204 -26774.2226 310.9312 -240.0800 -214.0686 310425.3680 -22.3468 -21.6988 PRESSURE: 42443500 -445.763 -30.2486 401.426 -30.2486 -43.2044 -256.722 401.426 -256.722 -549.334 GPRESSURE: 42443500 -504.829 18.9182 280.173 -67.2633 -70.0054 -250.151 -43.5373 -94.6292 -451.932 PRESSAVG: 42443500 44.1079 -31.3103 14.0152 -31.3103 -10.6158 -9.01157 14.0152 -9.01157 -0.13598 GPRESSAVG: 42443500 44.3831 -29.9315 14.5687 -31.2488 -12.0651 -7.8436 12.3336 -10.3972 -0.243266 TIMING: 42443500 CPU: 11507.9, 0.00891567/step Wall: 11507.9, 0.00891567/step, 18.7142 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42443500 1934.3468 10328.4781 6839.3128 93.0897 -67499.2615 -814.6587 0.0000 0.0000 21977.6849 -27141.0079 310.5778 -49118.6928 -26962.2616 311.9245 -346.1006 -342.2554 311187.5703 11.1187 10.6916 LDB: ============= START OF LOAD BALANCING ============== 11511.6 LDB: ============== END OF LOAD BALANCING =============== 11511.6 LDB: =============== DONE WITH MIGRATION ================ 11511.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11512 LDB: Largest compute 104 load 0.036752 is 12.2% of average load 0.302120 LDB: Average compute 0.011367 is 3.8% of average load 0.302120 LDB: TIME 11512 LOAD: AVG 0.30212 MAX 0.328032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11512 LOAD: AVG 0.30212 MAX 0.328032 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11512 LOAD: AVG 0.30212 MAX 0.320092 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11512 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11512 PRESSURE: 42444000 210.966 9.12032 158.654 9.12032 37.7385 80.4668 158.654 80.4668 -69.7913 GPRESSURE: 42444000 256.322 150.893 161.693 154.078 64.0709 246.172 243.886 80.4702 -118.401 PRESSAVG: 42444000 -22.0225 -17.5131 27.7464 -17.5131 29.406 -53.2362 27.7464 -53.2362 6.41176 GPRESSAVG: 42444000 -22.1525 -16.2573 30.6247 -16.3866 30.316 -54.1183 26.3221 -51.8902 7.60889 TIMING: 42444000 CPU: 11512.3, 0.0089501/step Wall: 11512.3, 0.0089501/step, 18.7853 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42444000 1843.5182 10217.1932 6846.1373 93.8717 -67844.2870 -419.6659 0.0000 0.0000 21866.7306 -27396.5020 309.0098 -49263.2325 -27233.9889 310.4432 59.6377 67.3306 310127.8685 4.5984 5.2575 PRESSURE: 42444500 114.505 -138.324 529.628 -138.324 643.234 -65.1507 529.628 -65.1507 197.114 GPRESSURE: 42444500 352.045 -251.751 300.382 -276.616 451.056 -136.361 652.463 -191.693 258.502 PRESSAVG: 42444500 56.6319 59.2068 1.03017 59.2068 -48.0051 0.444606 1.03017 0.444606 30.7028 GPRESSAVG: 42444500 55.5703 60.9815 2.27851 57.4954 -48.421 -0.427456 4.13184 -0.689824 30.694 TIMING: 42444500 CPU: 11516.8, 0.00893258/step Wall: 11516.8, 0.00893258/step, 18.7473 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42444500 1932.0669 10420.1623 6799.6631 82.6616 -67938.9046 -500.7419 0.0000 0.0000 22034.5554 -27170.5373 311.3814 -49205.0927 -27003.3870 310.3118 318.2842 353.8674 310207.3295 13.1099 12.6144 WRITING COORDINATES TO DCD FILE AT STEP 42445000 WRITING COORDINATES TO RESTART FILE AT STEP 42445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42445000 481.862 352.053 20.4562 352.053 -16.7949 509.644 20.4562 509.644 353.059 GPRESSURE: 42445000 424.418 178.45 120.548 281.862 130.714 687.501 49.906 321.627 371.838 PRESSAVG: 42445000 36.3145 -8.96486 39.6089 -8.96486 4.63094 73.9833 39.6089 73.9833 14.2878 GPRESSAVG: 42445000 37.7032 -10.4455 38.9299 -6.35775 4.89257 72.8323 39.1196 74.927 13.1096 TIMING: 42445000 CPU: 11521.3, 0.00897852/step Wall: 11521.3, 0.00897853/step, 18.8424 hours remaining, 3695.937500 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: 42445000 1869.6004 10415.5615 6818.1260 87.6820 -67709.9708 -565.6048 0.0000 0.0000 22105.0416 -26979.5642 312.3775 -49084.6058 -26815.8369 311.6752 272.7086 308.9896 310980.0475 18.4111 18.5685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42445000 LDB: ============= START OF LOAD BALANCING ============== 11526 LDB: ============== END OF LOAD BALANCING =============== 11526 LDB: =============== DONE WITH MIGRATION ================ 11526 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11526.3 LDB: Largest compute 104 load 0.038191 is 12.7% of average load 0.301636 LDB: Average compute 0.011343 is 3.8% of average load 0.301636 LDB: TIME 11526.3 LOAD: AVG 0.301636 MAX 0.326389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11526.3 LOAD: AVG 0.301636 MAX 0.326389 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11526.3 LOAD: AVG 0.301636 MAX 0.319558 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11526.3 LDB: =============== DONE WITH MIGRATION ================ 11526.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42445500 -170.267 -8.28336 -37.3868 -8.28336 -196.551 -270.896 -37.3868 -270.896 -75.6699 GPRESSURE: 42445500 65.5485 -28.2516 -105.736 -85.4215 -263.224 -176.009 -197.992 -216.447 -227.397 PRESSAVG: 42445500 30.145 52.1217 -16.766 52.1217 10.5943 -10.6805 -16.766 -10.6805 27.6906 GPRESSAVG: 42445500 30.2959 53.6767 -18.4771 52.423 9.97539 -10.4296 -17.6176 -10.2778 29.8751 TIMING: 42445500 CPU: 11525.8, 0.00903962/step Wall: 11525.8, 0.00903962/step, 18.9694 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42445500 1904.3006 10328.3969 6765.4371 84.5382 -67879.4138 -626.3732 0.0000 0.0000 21973.2644 -27449.8498 310.5153 -49423.1142 -27269.6935 310.4818 -147.4958 -141.6906 311025.6324 22.8100 23.3821 PRESSURE: 42446000 -401.838 -52.0173 414.364 -52.0173 -715.27 263.283 414.364 263.283 -104.923 GPRESSURE: 42446000 -391.754 36.4458 374.125 165.972 -630.23 254.677 455.84 306.624 -155.742 PRESSAVG: 42446000 -8.33505 38.5003 6.64735 38.5003 3.25726 65.8852 6.64735 65.8852 -27.2402 GPRESSAVG: 42446000 -7.42112 37.0802 8.48772 39.9295 3.80462 65.6853 5.5932 66.0889 -27.4508 TIMING: 42446000 CPU: 11530.3, 0.00893442/step Wall: 11530.3, 0.00893442/step, 18.7474 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42446000 1863.8039 10471.5312 6814.8720 81.2905 -67711.1693 -827.3980 0.0000 0.0000 22028.7076 -27278.3621 311.2988 -49307.0697 -27109.4425 310.7719 -407.3435 -392.5754 310477.6919 -10.7727 -10.3558 PRESSURE: 42446500 172.166 565.908 39.858 565.908 459.471 -57.7763 39.858 -57.7763 -345.659 GPRESSURE: 42446500 156.345 430.627 62.882 430.526 422.029 194.855 106.248 -426.794 -248.911 PRESSAVG: 42446500 -33.1019 96.5871 38.154 96.5871 -45.9368 16.5179 38.154 16.5179 -8.68345 GPRESSAVG: 42446500 -34.2553 97.6146 38.7122 95.394 -46.515 14.3197 38.1804 17.6798 -8.52243 TIMING: 42446500 CPU: 11534.8, 0.00896229/step Wall: 11534.8, 0.0089623/step, 18.8046 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42446500 1864.1875 10370.6441 6797.2622 88.7469 -67989.4458 -497.3391 0.0000 0.0000 22009.5855 -27356.3587 311.0286 -49365.9442 -27185.3357 309.9635 95.3264 109.8208 309183.3521 -29.2407 -29.7642 LDB: ============= START OF LOAD BALANCING ============== 11540.3 LDB: ============== END OF LOAD BALANCING =============== 11540.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11540.3 LDB: ============= START OF LOAD BALANCING ============== 11540.6 LDB: Largest compute 104 load 0.038648 is 12.8% of average load 0.301952 LDB: Average compute 0.011379 is 3.8% of average load 0.301952 LDB: TIME 11540.6 LOAD: AVG 0.301952 MAX 0.323216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11540.6 LOAD: AVG 0.301952 MAX 0.323216 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11540.6 LOAD: AVG 0.301952 MAX 0.319691 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11540.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11540.6 PRESSURE: 42447000 214.869 -64.1568 -121.868 -64.1568 -273.867 -46.3787 -121.868 -46.3787 88.8598 GPRESSURE: 42447000 153.746 -124.909 -51.6319 159.484 -315.065 -213.161 -73.6374 -23.7814 233.301 PRESSAVG: 42447000 13.1524 116.229 -3.27146 116.229 -40.8834 22.4319 -3.27146 22.4319 6.64537 GPRESSAVG: 42447000 14.4703 116.021 -3.76171 112.485 -39.6965 21.8812 -3.76126 19.5186 5.03958 TIMING: 42447000 CPU: 11539.2, 0.00892525/step Wall: 11539.2, 0.00892525/step, 18.7257 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42447000 1899.9759 10384.1553 6846.5932 82.2233 -67941.5663 -489.7803 0.0000 0.0000 21840.2461 -27378.1528 308.6355 -49218.3989 -27209.4240 310.1186 9.9540 23.9939 310046.5792 -7.0285 -6.7289 PRESSURE: 42447500 182.41 85.9704 -439.759 85.9704 156.969 299.952 -439.759 299.952 92.962 GPRESSURE: 42447500 284.755 238.789 -476.096 82.9629 -101.283 193.664 -120.842 412.831 232.085 PRESSAVG: 42447500 -33.7862 31.5541 -24.5088 31.5541 6.37589 -22.5552 -24.5088 -22.5552 -20.9382 GPRESSAVG: 42447500 -34.9253 30.5061 -23.6013 33.5399 7.0364 -23.2736 -27.0194 -21.3006 -21.9466 TIMING: 42447500 CPU: 11543.7, 0.00903801/step Wall: 11543.7, 0.00903801/step, 18.961 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42447500 1869.9752 10368.6177 6818.6060 79.8481 -67932.6458 -613.8561 0.0000 0.0000 22015.6732 -27393.7817 311.1146 -49409.4549 -27216.4274 310.5330 144.1137 138.5191 309454.8392 -16.1162 -16.6118 PRESSURE: 42448000 67.0797 29.8067 27.5582 29.8067 -152.221 378.161 27.5582 378.161 430.107 GPRESSURE: 42448000 -23.9041 -0.593986 126.8 147.136 131.863 408.138 -95.4497 233.149 307.695 PRESSAVG: 42448000 -80.3269 -42.1679 -14.2466 -42.1679 76.5432 62.2392 -14.2466 62.2392 23.3429 GPRESSAVG: 42448000 -82.2792 -42.173 -17.053 -42.2274 76.3918 63.8431 -15.0854 62.7196 24.9992 TIMING: 42448000 CPU: 11548.2, 0.00894144/step Wall: 11548.2, 0.00894144/step, 18.7571 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42448000 1868.5165 10477.4668 6821.7556 94.6323 -67836.6657 -539.4361 0.0000 0.0000 22073.7033 -27040.0273 311.9346 -49113.7306 -26857.0279 310.5211 114.9884 138.5515 309856.2631 6.5197 6.3706 PRESSURE: 42448500 -552.893 11.2762 64.8774 11.2762 -152.442 79.8054 64.8774 79.8054 5.99177 GPRESSURE: 42448500 -371.09 87.4846 4.94669 -135.086 -168.724 -43.5229 144.234 2.12604 -128.973 PRESSAVG: 42448500 -34.0681 -11.6992 -45.3046 -11.6992 59.7872 30.4849 -45.3046 30.4849 8.62474 GPRESSAVG: 42448500 -33.9229 -11.5661 -45.4821 -13.3827 59.4856 32.3507 -45.1674 30.6365 9.95294 TIMING: 42448500 CPU: 11552.7, 0.00896547/step Wall: 11552.7, 0.00896547/step, 18.8063 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42448500 1855.2086 10284.6539 6820.1940 76.1792 -67260.0317 -980.4987 0.0000 0.0000 21807.1630 -27397.1317 308.1680 -49204.2946 -27224.7348 309.8715 -233.1142 -222.9290 311206.2630 11.4479 11.8386 LDB: ============= START OF LOAD BALANCING ============== 11554.7 LDB: ============== END OF LOAD BALANCING =============== 11554.7 LDB: =============== DONE WITH MIGRATION ================ 11554.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11555 LDB: Largest compute 104 load 0.036894 is 12.2% of average load 0.301458 LDB: Average compute 0.011347 is 3.8% of average load 0.301458 LDB: TIME 11555 LOAD: AVG 0.301458 MAX 0.322591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11555 LOAD: AVG 0.301458 MAX 0.322591 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11555 LOAD: AVG 0.301458 MAX 0.318027 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11555 LDB: =============== DONE WITH MIGRATION ================ 11555 Info: useSync: 1 useProxySync: 0 PRESSURE: 42449000 -197.626 51.2384 135.646 51.2384 -148.893 -95.6344 135.646 -95.6344 -22.0663 GPRESSURE: 42449000 -108.035 -42.5951 192.155 33.8612 -161.102 25.1581 51.8407 -80.0788 21.2443 PRESSAVG: 42449000 -92.2497 22.5614 2.38081 22.5614 102.343 -25.4233 2.38081 -25.4233 7.27675 GPRESSAVG: 42449000 -91.5864 23.9877 1.77896 21.6548 102.672 -24.9463 1.63192 -26.3143 7.51733 TIMING: 42449000 CPU: 11557.2, 0.00898584/step Wall: 11557.2, 0.00898584/step, 18.8478 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42449000 1801.9986 10348.5133 6875.0963 81.7459 -67750.2323 -774.4332 0.0000 0.0000 21895.1404 -27522.1711 309.4113 -49417.3114 -27344.5663 308.5146 -122.8620 -82.6307 311117.6107 5.7902 6.2010 PRESSURE: 42449500 -794.416 92.6891 -197.955 92.6891 -503.508 -409.787 -197.955 -409.787 73.3064 GPRESSURE: 42449500 -815.846 113.067 -308.463 65.2828 -456.91 -283.439 -269.28 -334.422 97.1552 PRESSAVG: 42449500 1.15625 -3.50364 22.1961 -3.50364 18.8844 15.6629 22.1961 15.6629 8.66614 GPRESSAVG: 42449500 0.322164 -5.71447 25.2678 -1.08118 18.678 14.1661 21.5198 14.5118 7.39689 TIMING: 42449500 CPU: 11561.7, 0.00894206/step Wall: 11561.7, 0.00894206/step, 18.7547 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42449500 1933.5630 10303.7299 6865.5112 84.0005 -67602.9545 -629.1056 0.0000 0.0000 21882.1417 -27163.1139 309.2276 -49045.2556 -27002.7398 310.0214 -408.2059 -391.8668 310766.1835 9.5689 8.7990 WRITING COORDINATES TO DCD FILE AT STEP 42450000 WRITING COORDINATES TO RESTART FILE AT STEP 42450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42450000 -175.806 -0.514885 96.948 -0.514885 -26.3586 -89.2751 96.948 -89.2751 -40.5684 GPRESSURE: 42450000 -58.1563 -53.6987 89.331 10.6433 -7.73626 -91.1484 264.819 -68.6796 -64.9661 PRESSAVG: 42450000 -22.2157 -22.8203 -15.972 -22.8203 -51.6176 16.3367 -15.972 16.3367 11.0333 GPRESSAVG: 42450000 -22.1348 -24.0029 -15.9367 -21.4135 -52.4475 17.2808 -15.419 17.136 10.2764 TIMING: 42450000 CPU: 11566.2, 0.00899248/step Wall: 11566.2, 0.00899248/step, 18.8592 hours remaining, 3695.937500 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: 42450000 1829.2707 10442.0651 6808.4944 83.2370 -67667.6175 -691.4917 0.0000 0.0000 22019.0492 -27176.9928 311.1623 -49196.0420 -27011.8453 311.0260 -80.9109 -43.6196 310284.0706 -20.9333 -21.4353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42450000 LDB: ============= START OF LOAD BALANCING ============== 11569 LDB: ============== END OF LOAD BALANCING =============== 11569 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11569 LDB: ============= START OF LOAD BALANCING ============== 11569.4 LDB: Largest compute 2485 load 0.037251 is 12.4% of average load 0.300712 LDB: Average compute 0.011348 is 3.8% of average load 0.300712 LDB: TIME 11569.4 LOAD: AVG 0.300712 MAX 0.325297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11569.4 LOAD: AVG 0.300712 MAX 0.325297 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11569.4 LOAD: AVG 0.300712 MAX 0.31811 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11569.4 LDB: =============== DONE WITH MIGRATION ================ 11569.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42450500 -449.364 -100.738 -179.322 -100.738 -592.112 225.958 -179.322 225.958 -336.234 GPRESSURE: 42450500 -370.904 36.2933 -256.785 -28.1011 -406.815 154.603 45.7412 203.213 -523.276 PRESSAVG: 42450500 32.372 -43.12 7.92297 -43.12 -30.6207 29.7133 7.92297 29.7133 14.888 GPRESSAVG: 42450500 30.7379 -42.5001 7.85136 -42.4581 -28.5745 30.8099 9.0256 31.3118 15.8349 TIMING: 42450500 CPU: 11570.7, 0.00905165/step Wall: 11570.7, 0.00905165/step, 18.9821 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42450500 1914.3390 10337.5457 6836.9656 96.4677 -67538.6542 -688.9114 0.0000 0.0000 22186.5468 -26855.7008 313.5293 -49042.2476 -26685.7489 311.5630 -459.2363 -433.6648 312155.6930 5.5465 5.9994 PRESSURE: 42451000 -307.036 -19.9356 -192.053 -19.9356 -519.173 8.69728 -192.053 8.69728 -351.134 GPRESSURE: 42451000 -436.605 -114.459 -144.864 -73.1556 -467.491 78.9424 -158.163 153.664 -320.752 PRESSAVG: 42451000 -20.9145 -66.0963 0.351241 -66.0963 -24.3315 42.6061 0.351241 42.6061 -30.017 GPRESSAVG: 42451000 -22.3586 -66.7279 2.19877 -65.8295 -23.2074 43.0791 -0.847683 42.3319 -29.7196 TIMING: 42451000 CPU: 11575.2, 0.00902422/step Wall: 11575.2, 0.00902422/step, 18.9233 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42451000 1873.2418 10388.0547 6874.1756 84.0452 -67504.0093 -811.0208 0.0000 0.0000 21898.6594 -27196.8534 309.4610 -49095.5129 -27027.7947 311.1336 -392.4476 -408.2826 310974.6924 -25.0877 -25.0952 PRESSURE: 42451500 -223.158 -125.524 440.608 -125.524 -270.017 135.633 440.608 135.633 501.856 GPRESSURE: 42451500 -315.861 83.3561 427.396 -285.947 -95.2994 329.189 309.48 -78.0349 519.26 PRESSAVG: 42451500 -5.76635 -62.0109 27.751 -62.0109 44.8095 25.4661 27.751 25.4661 -28.7967 GPRESSAVG: 42451500 -5.90889 -61.7853 29.8639 -62.5637 44.6137 26.449 25.5003 26.8651 -31.1954 TIMING: 42451500 CPU: 11579.7, 0.00906181/step Wall: 11579.7, 0.00906181/step, 19.0009 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42451500 1852.5604 10266.3436 6871.2840 83.4710 -67775.8572 -501.3377 0.0000 0.0000 21923.2741 -27280.2617 309.8089 -49203.5358 -27108.2409 310.7412 2.8934 36.0332 309692.8895 3.4155 2.5032 LDB: ============= START OF LOAD BALANCING ============== 11583.5 LDB: ============== END OF LOAD BALANCING =============== 11583.5 LDB: =============== DONE WITH MIGRATION ================ 11583.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11583.9 LDB: Largest compute 2581 load 0.037465 is 12.4% of average load 0.301422 LDB: Average compute 0.011335 is 3.8% of average load 0.301422 LDB: TIME 11583.9 LOAD: AVG 0.301422 MAX 0.324648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11583.9 LOAD: AVG 0.301422 MAX 0.324648 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11583.9 LOAD: AVG 0.301422 MAX 0.319463 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11583.9 LDB: =============== DONE WITH MIGRATION ================ 11583.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42452000 276.585 237.57 -366.681 237.57 693.431 -253.046 -366.681 -253.046 771.185 GPRESSURE: 42452000 402.04 197.838 -335.824 353.366 666.762 -169.674 -592.992 -225.319 728.993 PRESSAVG: 42452000 -2.2675 -69.7423 71.3001 -69.7423 -0.655959 23.137 71.3001 23.137 3.78483 GPRESSAVG: 42452000 -3.38871 -69.4404 70.8814 -68.8631 -1.036 23.5101 70.6176 22.0777 3.57743 TIMING: 42452000 CPU: 11584.2, 0.00902061/step Wall: 11584.2, 0.00902061/step, 18.9132 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42452000 1834.9742 10258.0854 6906.5204 89.8661 -67632.6064 -498.3701 0.0000 0.0000 21918.0358 -27123.4945 309.7348 -49041.5304 -26955.4302 310.1486 580.4004 599.2652 311686.2439 0.2871 -0.2824 PRESSURE: 42452500 -378.979 -138.473 34.5165 -138.473 -57.6314 -432.285 34.5165 -432.285 100.27 GPRESSURE: 42452500 -237.159 149.963 -33.2824 -254.055 -234.1 -354.903 85.6057 -253.876 189.844 PRESSAVG: 42452500 58.2408 0.874037 -57.531 0.874037 -22.9595 -23.5664 -57.531 -23.5664 14.414 GPRESSAVG: 42452500 55.3544 3.10428 -56.2313 1.32205 -25.9644 -25.0864 -56.8207 -23.1571 15.193 TIMING: 42452500 CPU: 11588.7, 0.0088439/step Wall: 11588.7, 0.0088439/step, 18.5415 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42452500 1881.6245 10361.5197 6811.9236 89.3912 -67908.7454 -396.7594 0.0000 0.0000 21919.4522 -27241.5937 309.7548 -49161.0459 -27073.0573 310.9163 -112.1135 -93.8050 311552.0848 16.5651 14.8610 PRESSURE: 42453000 -66.1123 150.831 106.456 150.831 -249.916 -294.087 106.456 -294.087 -123.806 GPRESSURE: 42453000 -137.357 -103.712 108.583 -6.86336 -214.68 -204.994 145.75 -220.313 -129.943 PRESSAVG: 42453000 -4.05742 -20.0169 -3.60893 -20.0169 -7.20575 -53.9755 -3.60893 -53.9755 20.7804 GPRESSAVG: 42453000 -3.39855 -22.2488 -4.6954 -20.542 -4.52538 -52.7134 -4.42455 -53.3908 18.4499 TIMING: 42453000 CPU: 11593.2, 0.00897151/step Wall: 11593.2, 0.00897151/step, 18.8078 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42453000 1912.2433 10364.3139 6822.8119 83.4071 -67800.3044 -430.5053 0.0000 0.0000 22114.8382 -26933.1953 312.5159 -49048.0335 -26756.5490 311.3447 -146.6114 -160.6601 313025.1334 3.1724 3.5087 LDB: ============= START OF LOAD BALANCING ============== 11597.7 LDB: ============== END OF LOAD BALANCING =============== 11597.7 LDB: =============== DONE WITH MIGRATION ================ 11597.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11598.1 LDB: Largest compute 2511 load 0.038273 is 12.7% of average load 0.300427 LDB: Average compute 0.011292 is 3.8% of average load 0.300427 LDB: TIME 11598.1 LOAD: AVG 0.300427 MAX 0.326449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11598.1 LOAD: AVG 0.300427 MAX 0.326449 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11598.1 LOAD: AVG 0.300427 MAX 0.318185 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11598.1 LDB: =============== DONE WITH MIGRATION ================ 11598.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42453500 -661.224 -267.355 170.773 -267.355 14.1754 -16.1311 170.773 -16.1311 -535.148 GPRESSURE: 42453500 -427.67 -201.016 230.827 -126.045 -88.0858 44.8002 94.3535 -143.29 -616.46 PRESSAVG: 42453500 32.5143 -29.2074 -19.0511 -29.2074 -58.9943 -5.67688 -19.0511 -5.67688 -8.85475 GPRESSAVG: 42453500 31.8267 -29.1906 -18.8744 -29.5874 -61.0899 -3.22294 -16.4764 -8.61302 -8.4847 TIMING: 42453500 CPU: 11597.6, 0.00887538/step Wall: 11597.6, 0.00887538/step, 18.605 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42453500 1874.0279 10366.3275 6772.3090 77.7321 -67227.7740 -784.1173 0.0000 0.0000 21932.3945 -26989.1004 309.9377 -48921.4949 -26820.5509 311.7061 -394.0655 -377.4053 314623.2686 -11.7782 -12.5827 PRESSURE: 42454000 -557.855 481.059 -375.834 481.059 -2.67556 478.583 -375.834 478.583 -194.274 GPRESSURE: 42454000 -496.568 353.854 -280.32 412.357 -29.3788 402.008 -408.062 565.397 -202.754 PRESSAVG: 42454000 77.8415 55.7241 -9.61688 55.7241 -54.4172 13.9865 -9.61688 13.9865 -11.1198 GPRESSAVG: 42454000 76.5725 56.7467 -8.98798 56.806 -54.0212 13.9625 -10.0782 15.9192 -10.6265 TIMING: 42454000 CPU: 11602, 0.00889719/step Wall: 11602, 0.00889719/step, 18.6495 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42454000 1888.4974 10482.1422 6855.8969 81.0765 -67397.1328 -726.6734 0.0000 0.0000 21858.1688 -26958.0243 308.8888 -48816.1931 -26791.4630 311.6022 -251.6018 -242.9004 311668.4331 4.1015 3.9749 PRESSURE: 42454500 537.492 75.0923 362.318 75.0923 138.174 222.544 362.318 222.544 322.281 GPRESSURE: 42454500 608.336 70.3287 290.228 -77.5383 107.932 0.111073 360.778 245.41 303.206 PRESSAVG: 42454500 75.5326 -6.51304 31.8034 -6.51304 -39.9515 -63.8026 31.8034 -63.8026 -10.384 GPRESSAVG: 42454500 74.9456 -6.27796 33.2735 -8.86349 -41.0706 -62.3883 30.9959 -66.5424 -9.79136 TIMING: 42454500 CPU: 11606.5, 0.00893749/step Wall: 11606.5, 0.00893749/step, 18.7327 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42454500 1897.0286 10307.7416 6867.8849 81.1638 -67766.5776 -420.8352 0.0000 0.0000 22105.7279 -26927.8661 312.3872 -49033.5940 -26757.8862 311.4791 332.6490 339.8246 311619.7001 8.3990 8.0279 LDB: ============= START OF LOAD BALANCING ============== 11612 LDB: ============== END OF LOAD BALANCING =============== 11612 LDB: =============== DONE WITH MIGRATION ================ 11612 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11612.4 LDB: Largest compute 2501 load 0.036065 is 12.0% of average load 0.301396 LDB: Average compute 0.011340 is 3.8% of average load 0.301396 LDB: TIME 11612.4 LOAD: AVG 0.301396 MAX 0.329282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11612.4 LOAD: AVG 0.301396 MAX 0.329282 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11612.4 LOAD: AVG 0.301396 MAX 0.318169 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11612.4 LDB: =============== DONE WITH MIGRATION ================ 11612.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42455000 109.788 -416.841 -3.73716 -416.841 -405.361 220.362 -3.73716 220.362 133.354 GPRESSURE: 42455000 -36.9808 -389.545 -76.15 -433.753 -261.446 247.631 -155.96 222.043 206.103 PRESSAVG: 42455000 -32.3212 -67.3291 41.337 -67.3291 44.1362 -20.6127 41.337 -20.6127 7.52027 GPRESSAVG: 42455000 -32.3768 -66.0939 40.9035 -68.0481 45.4628 -21.8137 43.0356 -21.7309 6.85343 TIMING: 42455000 CPU: 11611, 0.00895258/step Wall: 11611, 0.00895258/step, 18.7631 hours remaining, 3695.937500 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: 42455000 1879.8567 10273.1938 6884.4188 88.1153 -67875.5305 -588.4528 0.0000 0.0000 22065.8309 -27272.5678 311.8234 -49338.3987 -27101.2751 310.7406 -54.0731 -30.7745 309673.3780 6.4451 6.6465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42455000 WRITING COORDINATES TO DCD FILE AT STEP 42455000 WRITING COORDINATES TO RESTART FILE AT STEP 42455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42455500 -55.0847 -137.554 -37.7065 -137.554 -615.815 292.623 -37.7065 292.623 -204.223 GPRESSURE: 42455500 -169.524 -14.755 -138.816 -180.12 -424.757 125.094 133.904 337.507 -172.6 PRESSAVG: 42455500 16.7531 -24.184 -76.1854 -24.184 12.8843 34.0605 -76.1854 34.0605 3.5497 GPRESSAVG: 42455500 17.266 -23.1255 -75.4266 -23.5343 12.0706 34.7028 -73.6617 35.7423 5.2066 TIMING: 42455500 CPU: 11615.4, 0.00891758/step Wall: 11615.4, 0.00891758/step, 18.6885 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42455500 1815.0906 10320.9568 6835.3758 92.4603 -67581.8492 -568.9434 0.0000 0.0000 21878.7110 -27208.1982 309.1791 -49086.9092 -27027.4577 310.2145 -291.7075 -255.6271 311452.3518 11.0623 11.5144 PRESSURE: 42456000 -314.366 -271.697 -315.127 -271.697 -186.206 -237.157 -315.127 -237.157 358.905 GPRESSURE: 42456000 -342.594 -205.818 -262.92 -166.899 -140.605 -371.883 -163.772 -84.6303 355.885 PRESSAVG: 42456000 9.61812 -78.1059 -34.3819 -78.1059 30.3732 43.5054 -34.3819 43.5054 -4.11939 GPRESSAVG: 42456000 8.2471 -79.6708 -32.0448 -79.4149 30.3632 41.975 -36.1202 43.462 -2.85116 TIMING: 42456000 CPU: 11619.9, 0.00892114/step Wall: 11619.9, 0.00892114/step, 18.6947 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42456000 1890.9930 10398.7125 6905.7286 86.1700 -67743.5995 -745.7556 0.0000 0.0000 21978.8933 -27228.8576 310.5948 -49207.7509 -27052.8709 310.6871 -47.2223 -42.4381 310354.4510 11.9573 11.9197 PRESSURE: 42456500 -95.3524 298.233 158.359 298.233 -822.378 -23.8507 158.359 -23.8507 -10.186 GPRESSURE: 42456500 -294.865 237.522 -67.501 137.811 -614.228 123.682 335.619 -27.052 59.6329 PRESSAVG: 42456500 -22.9461 -11.4968 -50.5976 -11.4968 52.0043 14.1242 -50.5976 14.1242 24.0206 GPRESSAVG: 42456500 -22.4519 -10.5695 -51.4423 -13.5827 52.4093 15.448 -49.5723 11.5426 22.1301 TIMING: 42456500 CPU: 11624.4, 0.00900834/step Wall: 11624.4, 0.00900834/step, 18.8762 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42456500 1914.7812 10331.2614 6828.7230 93.8473 -67863.0894 -547.6620 0.0000 0.0000 22106.2730 -27135.8656 312.3949 -49242.1386 -26964.6725 311.4022 -309.3055 -283.1533 310990.6134 17.6929 17.3625 LDB: ============= START OF LOAD BALANCING ============== 11626.4 LDB: ============== END OF LOAD BALANCING =============== 11626.4 LDB: =============== DONE WITH MIGRATION ================ 11626.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11626.7 LDB: Largest compute 2506 load 0.039693 is 13.2% of average load 0.300921 LDB: Average compute 0.011327 is 3.8% of average load 0.300921 LDB: TIME 11626.7 LOAD: AVG 0.300921 MAX 0.323706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11626.7 LOAD: AVG 0.300921 MAX 0.323706 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11626.7 LOAD: AVG 0.300921 MAX 0.31814 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11626.7 LDB: =============== DONE WITH MIGRATION ================ 11626.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42457000 -240.042 418.291 10.0413 418.291 -752.14 192.856 10.0413 192.856 -757.877 GPRESSURE: 42457000 -247.946 244.164 -33.7606 398.064 -729.351 74.116 -89.4143 223.523 -751.018 PRESSAVG: 42457000 -92.8818 -9.30787 -27.5 -9.30787 7.49941 20.1109 -27.5 20.1109 -19.5617 GPRESSAVG: 42457000 -91.8037 -12.7526 -29.079 -9.88281 6.91569 20.7115 -26.008 18.464 -19.6659 TIMING: 42457000 CPU: 11628.9, 0.00896987/step Wall: 11628.9, 0.00896987/step, 18.7944 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42457000 1889.9523 10424.2491 6781.8731 79.5217 -67678.6082 -656.9870 0.0000 0.0000 21962.3513 -27197.6476 310.3611 -49159.9989 -27034.8613 310.3193 -583.3531 -576.1049 311373.9077 -34.9814 -34.8513 PRESSURE: 42457500 -84.2527 -1.09033 -240.747 -1.09033 348.246 32.6314 -240.747 32.6314 32.9574 GPRESSURE: 42457500 -37.1365 -109.609 -210.065 -119.918 360.656 31.0908 -301.377 174.746 24.4263 PRESSAVG: 42457500 -7.26601 -9.22097 -32.8288 -9.22097 -4.90803 -3.08045 -32.8288 -3.08045 6.195 GPRESSAVG: 42457500 -8.72557 -11.5462 -35.0669 -8.20801 -5.605 -2.65819 -33.8871 -0.191733 6.88779 TIMING: 42457500 CPU: 11633.4, 0.00895028/step Wall: 11633.4, 0.00895027/step, 18.7521 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42457500 1864.3414 10403.5831 6859.0792 86.8407 -68074.8678 -471.5560 0.0000 0.0000 22058.8287 -27273.7507 311.7244 -49332.5794 -27109.2743 310.6510 98.9835 115.9820 309863.0124 -1.9930 -2.4809 PRESSURE: 42458000 -356.91 -105.554 266.014 -105.554 453.6 10.1393 266.014 10.1393 586.804 GPRESSURE: 42458000 -193.167 -14.2249 332.859 -189.332 431.097 8.10298 89.0553 -21.931 494.209 PRESSAVG: 42458000 -55.9548 -71.7125 -14.683 -71.7125 22.7691 -19.245 -14.683 -19.245 -0.307186 GPRESSAVG: 42458000 -55.8604 -71.7567 -15.3792 -72.8 22.7965 -18.4792 -13.9636 -21.6396 -3.01756 TIMING: 42458000 CPU: 11637.9, 0.00897166/step Wall: 11637.9, 0.00897166/step, 18.7956 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42458000 1909.3364 10384.4938 6799.9060 80.9602 -67978.1715 -417.8112 0.0000 0.0000 21889.7351 -27331.5513 309.3349 -49221.2863 -27161.5500 310.2468 227.8314 244.0464 310456.2663 -11.1643 -12.0271 LDB: ============= START OF LOAD BALANCING ============== 11640.7 LDB: ============== END OF LOAD BALANCING =============== 11640.7 LDB: =============== DONE WITH MIGRATION ================ 11640.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11641.1 LDB: Largest compute 104 load 0.039429 is 13.1% of average load 0.300196 LDB: Average compute 0.011331 is 3.8% of average load 0.300196 LDB: TIME 11641.1 LOAD: AVG 0.300196 MAX 0.328265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11641.1 LOAD: AVG 0.300196 MAX 0.328265 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11641.1 LOAD: AVG 0.300196 MAX 0.31794 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11641.1 LDB: =============== DONE WITH MIGRATION ================ 11641.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42458500 418.547 289.554 459.804 289.554 599.206 137.016 459.804 137.016 -357.105 GPRESSURE: 42458500 443.795 81.4868 454.297 283.392 563.031 32.7981 377.657 164.109 -301.167 PRESSAVG: 42458500 1.63421 -54.9668 -8.7907 -54.9668 73.4222 -9.02509 -8.7907 -9.02509 -5.85041 GPRESSAVG: 42458500 -0.489243 -54.2529 -8.39482 -56.6335 73.5759 -10.7497 -8.04171 -7.41469 -8.82267 TIMING: 42458500 CPU: 11642.4, 0.00900528/step Wall: 11642.4, 0.00900528/step, 18.8648 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42458500 1874.7547 10347.5911 6857.9768 90.4397 -67557.2512 -563.9090 0.0000 0.0000 21857.8587 -27092.5391 308.8844 -48950.3978 -26922.0732 310.1889 220.2158 235.2200 311394.3745 23.0687 21.4213 PRESSURE: 42459000 -104.231 15.5137 -125.472 15.5137 -3.19283 276.083 -125.472 276.083 48.1679 GPRESSURE: 42459000 -42.8731 -123.846 -203.492 116.596 -186.883 200.08 -228.309 109.248 229.746 PRESSAVG: 42459000 -12.5501 19.4807 -79.4172 19.4807 27.0953 18.4567 -79.4172 18.4567 -10.8753 GPRESSAVG: 42459000 -11.0941 18.1865 -80.7048 18.3771 25.7274 17.6474 -79.6356 20.4359 -9.20648 TIMING: 42459000 CPU: 11646.8, 0.00893649/step Wall: 11646.8, 0.0089365/step, 18.7195 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42459000 1825.6922 10265.6822 6833.6119 91.4710 -67944.1879 -565.3451 0.0000 0.0000 21926.1046 -27566.9712 309.8489 -49493.0758 -27395.7524 310.0395 -19.7518 -0.0034 310860.1476 1.2233 1.8089 PRESSURE: 42459500 92.7176 -341.624 -179.221 -341.624 -328.586 -86.3006 -179.221 -86.3006 44.5677 GPRESSURE: 42459500 228.952 -250.556 -82.5004 -296.657 -352.481 -136.049 -386.504 -155.974 23.5429 PRESSAVG: 42459500 24.0851 10.8004 -45.3866 10.8004 4.79905 2.82265 -45.3866 2.82265 -24.9774 GPRESSAVG: 42459500 26.0286 10.526 -46.8734 9.93805 6.23081 2.76036 -44.6611 1.23887 -24.9566 TIMING: 42459500 CPU: 11651.3, 0.00894133/step Wall: 11651.3, 0.00894133/step, 18.7284 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42459500 1891.5495 10192.8496 6845.7877 90.9431 -67737.6512 -638.8655 0.0000 0.0000 22056.0517 -27299.3350 311.6852 -49355.3867 -27124.7538 309.4927 -63.7667 -33.3285 310799.2382 1.3022 2.4342 LDB: ============= START OF LOAD BALANCING ============== 11655 LDB: ============== END OF LOAD BALANCING =============== 11655 LDB: =============== DONE WITH MIGRATION ================ 11655 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11655.4 LDB: Largest compute 104 load 0.041882 is 13.9% of average load 0.300880 LDB: Average compute 0.011351 is 3.8% of average load 0.300880 LDB: TIME 11655.4 LOAD: AVG 0.30088 MAX 0.330072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11655.4 LOAD: AVG 0.30088 MAX 0.330072 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11655.4 LOAD: AVG 0.30088 MAX 0.318662 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11655.4 LDB: =============== DONE WITH MIGRATION ================ 11655.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42460000 WRITING COORDINATES TO RESTART FILE AT STEP 42460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42460000 208.851 75.183 149.619 75.183 -619.655 -110.169 149.619 -110.169 -286.011 GPRESSURE: 42460000 143.816 92.0131 69.0719 100.313 -575.32 -66.5584 40.7224 -79.3142 -182.154 PRESSAVG: 42460000 64.4968 -76.3954 19.2351 -76.3954 -1.93953 -52.6841 19.2351 -52.6841 -14.6069 GPRESSAVG: 42460000 67.4561 -75.2 20.9753 -74.5682 -1.31958 -53.4356 20.0252 -52.8625 -12.5429 TIMING: 42460000 CPU: 11655.8, 0.00901358/step Wall: 11655.8, 0.00901358/step, 18.8784 hours remaining, 3695.937500 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: 42460000 1864.4988 10357.7919 6800.6353 82.4362 -67847.8124 -591.9126 0.0000 0.0000 21857.2936 -27477.0692 308.8765 -49334.3627 -27305.4990 309.5719 -232.2719 -204.5527 310194.6428 15.9835 17.8645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42460000 PRESSURE: 42460500 -527.756 6.87765 44.8808 6.87765 -91.9253 53.0899 44.8808 53.0899 -310.344 GPRESSURE: 42460500 -390.6 8.60046 86.8533 53.3956 -86.4852 6.7463 -195.223 213.774 -397.635 PRESSAVG: 42460500 -30.2071 -37.0385 -53.2235 -37.0385 16.2602 -26.9012 -53.2235 -26.9012 15.6436 GPRESSAVG: 42460500 -31.8528 -36.5438 -53.9855 -36.3089 15.3225 -26.7842 -53.9554 -27.6841 14.4961 TIMING: 42460500 CPU: 11660.3, 0.00903534/step Wall: 11660.3, 0.00903535/step, 18.9228 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42460500 1875.3934 10374.1083 6857.0080 84.1588 -67553.8997 -690.2893 0.0000 0.0000 21854.2888 -27199.2316 308.8340 -49053.5205 -27025.6310 309.8027 -310.0082 -291.5734 312497.4425 0.5656 -0.6781 PRESSURE: 42461000 -763.498 6.23898 -42.4704 6.23898 -681.591 434.996 -42.4704 434.996 -1067 GPRESSURE: 42461000 -623.243 -22.5194 38.058 -28.5268 -753.385 395.661 -96.6256 433.241 -1092.64 PRESSAVG: 42461000 33.958 -32.9471 -35.3746 -32.9471 -58.2919 8.81898 -35.3746 8.81898 -31.1095 GPRESSAVG: 42461000 32.4903 -31.4061 -33.5653 -32.0582 -56.6678 8.36471 -36.4642 10.3628 -32.2264 TIMING: 42461000 CPU: 11664.8, 0.00901955/step Wall: 11664.8, 0.00901955/step, 18.8884 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42461000 1915.2878 10380.4339 6803.8258 78.0406 -67364.6566 -843.2543 0.0000 0.0000 22146.3750 -26883.9478 312.9616 -49030.3228 -26701.8734 310.9517 -837.3636 -823.0881 312106.3509 -18.4811 -18.8013 LDB: ============= START OF LOAD BALANCING ============== 11669.4 LDB: ============== END OF LOAD BALANCING =============== 11669.4 LDB: =============== DONE WITH MIGRATION ================ 11669.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11669.8 LDB: Largest compute 2520 load 0.038706 is 12.9% of average load 0.300895 LDB: Average compute 0.011333 is 3.8% of average load 0.300895 LDB: TIME 11669.8 LOAD: AVG 0.300895 MAX 0.329321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11669.8 LOAD: AVG 0.300895 MAX 0.329321 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11669.8 LOAD: AVG 0.300895 MAX 0.318539 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11669.8 LDB: =============== DONE WITH MIGRATION ================ 11669.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42461500 -114.925 -221.949 -132.693 -221.949 -404.606 149.533 -132.693 149.533 128.07 GPRESSURE: 42461500 -122.065 -185.798 -70.8868 -277.412 -340.856 12.8849 -165.823 245.262 57.9513 PRESSAVG: 42461500 -25.7214 -5.24125 -8.87246 -5.24125 -2.11466 -41.3534 -8.87246 -41.3534 29.0438 GPRESSAVG: 42461500 -27.1899 -6.77803 -8.10425 -6.00108 -2.22301 -42.4359 -8.3307 -42.6599 29.4199 TIMING: 42461500 CPU: 11669.3, 0.00894802/step Wall: 11669.3, 0.00894802/step, 18.7374 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42461500 1867.6043 10433.0131 6852.4808 82.1792 -67509.4241 -670.4230 0.0000 0.0000 22021.3492 -26923.2205 311.1948 -48944.5697 -26757.1612 312.1295 -130.4868 -134.9898 311134.3991 0.4026 0.0023 PRESSURE: 42462000 90.5296 -373.768 331.77 -373.768 647.285 -458.54 331.77 -458.54 444.518 GPRESSURE: 42462000 94.4661 -299.91 321.369 -524.763 639.597 -413.076 238.078 -237.081 499.83 PRESSAVG: 42462000 -4.36349 -58.8625 -35.6367 -58.8625 -9.81707 -24.3792 -35.6367 -24.3792 -20.5333 GPRESSAVG: 42462000 -4.07089 -59.762 -37.6861 -57.1565 -10.9266 -21.743 -37.2226 -23.3672 -19.8688 TIMING: 42462000 CPU: 11673.8, 0.00906529/step Wall: 11673.8, 0.00906529/step, 18.9817 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42462000 1920.3580 10376.0733 6871.7956 80.3426 -67624.9609 -648.9509 0.0000 0.0000 21949.6959 -27075.6463 310.1822 -49025.3422 -26908.5358 312.2739 394.1108 411.2977 311873.9855 -11.5713 -11.6221 PRESSURE: 42462500 238.313 151.57 140.007 151.57 -327.154 2.34353 140.007 2.34353 -656.221 GPRESSURE: 42462500 107.857 283.112 248.34 210.841 -194.302 49.2418 -6.13012 -103.499 -586.868 PRESSAVG: 42462500 -10.4143 4.05468 -0.942219 4.05468 39.1253 -37.805 -0.942219 -37.805 -4.20064 GPRESSAVG: 42462500 -11.121 2.4254 -0.877938 4.27299 41.6152 -37.8582 -0.257141 -35.9507 -3.19931 TIMING: 42462500 CPU: 11678.3, 0.00899204/step Wall: 11678.3, 0.00899204/step, 18.8271 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42462500 1906.1066 10399.9851 6868.7230 77.6103 -67935.6608 -616.6508 0.0000 0.0000 22173.2430 -27126.6436 313.3413 -49299.8866 -26947.0201 310.7101 -248.3543 -224.4376 309560.3085 8.1701 9.0983 LDB: ============= START OF LOAD BALANCING ============== 11683.9 LDB: ============== END OF LOAD BALANCING =============== 11683.9 LDB: =============== DONE WITH MIGRATION ================ 11683.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11684.2 LDB: Largest compute 93 load 0.036900 is 12.3% of average load 0.299739 LDB: Average compute 0.011330 is 3.8% of average load 0.299739 LDB: TIME 11684.2 LOAD: AVG 0.299739 MAX 0.324161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11684.2 LOAD: AVG 0.299739 MAX 0.324161 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11684.2 LOAD: AVG 0.299739 MAX 0.317719 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11684.2 LDB: =============== DONE WITH MIGRATION ================ 11684.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42463000 -950.156 91.5821 -64.3125 91.5821 -355.671 -299.209 -64.3125 -299.209 217.565 GPRESSURE: 42463000 -969.186 121.451 -109.917 -11.4801 -425.687 -75.1042 31.2174 -198.936 288.893 PRESSAVG: 42463000 -54.2095 -1.74263 -10.3356 -1.74263 18.1975 -39.0222 -10.3356 -39.0222 -5.31735 GPRESSAVG: 42463000 -55.8624 -0.155711 -9.70725 -2.49248 16.223 -38.7482 -10.3764 -38.6825 -4.07268 TIMING: 42463000 CPU: 11682.8, 0.00897211/step Wall: 11682.8, 0.00897211/step, 18.7841 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42463000 1855.0814 10260.0186 6917.6954 92.1087 -67704.4878 -760.0005 0.0000 0.0000 22097.3323 -27242.2518 312.2686 -49339.5841 -27062.9654 311.4999 -362.7540 -368.6599 311637.7695 -13.7765 -14.5707 PRESSURE: 42463500 -64.909 113.149 161.696 113.149 -38.4449 -700.486 161.696 -700.486 327.302 GPRESSURE: 42463500 -51.0428 -36.853 123.721 154.557 89.3781 -512.473 260.179 -474.139 257.073 PRESSAVG: 42463500 -31.475 3.21567 -66.6408 3.21567 37.6026 -60.5183 -66.6408 -60.5183 10.6266 GPRESSAVG: 42463500 -30.2677 6.82064 -66.0476 4.48748 38.3526 -61.4241 -66.2976 -60.6644 10.6544 TIMING: 42463500 CPU: 11687.3, 0.0089245/step Wall: 11687.3, 0.0089245/step, 18.6832 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42463500 1912.8518 10475.3049 6883.3308 76.9497 -67932.4728 -532.1069 0.0000 0.0000 21861.2390 -27254.9035 308.9322 -49116.1424 -27081.2408 310.4402 74.6493 98.4696 310321.3237 5.5847 6.2464 PRESSURE: 42464000 -565.756 104.798 -314.428 104.798 -94.8226 579.701 -314.428 579.701 162.46 GPRESSURE: 42464000 -346.87 44.9114 -334.885 140.705 -76.3375 528.445 -123.47 582.427 13.5207 PRESSAVG: 42464000 46.5805 -57.3804 -3.67116 -57.3804 -55.8375 -27.445 -3.67116 -27.445 -41.7474 GPRESSAVG: 42464000 45.9877 -59.5926 -5.15524 -54.769 -56.0912 -28.4599 -2.71413 -28.3958 -40.3024 TIMING: 42464000 CPU: 11691.8, 0.00901143/step Wall: 11691.8, 0.00901143/step, 18.8639 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42464000 1937.0121 10547.0897 6841.4863 91.8923 -67891.9614 -597.8796 0.0000 0.0000 22006.7763 -27065.5844 310.9889 -49072.3606 -26893.0805 311.6160 -166.0396 -136.5623 310407.1220 -17.0015 -16.8020 PRESSURE: 42464500 -289.641 78.1099 137.421 78.1099 -396.749 366.361 137.421 366.361 113.258 GPRESSURE: 42464500 -108.441 46.9901 -119.743 262.454 -390.55 260.936 226.811 339.705 -31.0724 PRESSAVG: 42464500 -52.5198 46.7411 26.8964 46.7411 33.2907 41.0844 26.8964 41.0844 -7.69561 GPRESSAVG: 42464500 -51.6074 47.9812 26.4466 45.8249 33.8024 40.8777 26.2796 43.0684 -5.94307 TIMING: 42464500 CPU: 11696.3, 0.00894998/step Wall: 11696.3, 0.00894997/step, 18.734 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42464500 1896.8785 10350.2130 6902.8464 78.7953 -67875.5857 -522.5366 0.0000 0.0000 21788.8442 -27380.5448 307.9092 -49169.3890 -27211.2630 310.1900 -191.0441 -176.6879 310362.4665 -8.9749 -7.9160 LDB: ============= START OF LOAD BALANCING ============== 11698.2 LDB: ============== END OF LOAD BALANCING =============== 11698.2 LDB: =============== DONE WITH MIGRATION ================ 11698.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11698.6 LDB: Largest compute 104 load 0.039826 is 13.2% of average load 0.301526 LDB: Average compute 0.011373 is 3.8% of average load 0.301526 LDB: TIME 11698.6 LOAD: AVG 0.301526 MAX 0.32296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11698.6 LOAD: AVG 0.301526 MAX 0.32296 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11698.6 LOAD: AVG 0.301526 MAX 0.319341 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11698.6 LDB: =============== DONE WITH MIGRATION ================ 11698.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42465000 WRITING COORDINATES TO RESTART FILE AT STEP 42465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42465000 589.994 19.3946 -68.1857 19.3946 -185.935 124.528 -68.1857 124.528 164.379 GPRESSURE: 42465000 430.339 39.3512 62.2199 -153.926 -67.8341 115.297 -80.4369 0.773131 278.083 PRESSAVG: 42465000 -1.94862 -41.2385 -1.05253 -41.2385 4.96336 -0.13162 -1.05253 -0.13162 -11.9467 GPRESSAVG: 42465000 -3.62611 -40.8445 -0.286913 -42.6009 4.23988 0.670199 -0.425931 2.04688 -12.1278 TIMING: 42465000 CPU: 11700.7, 0.00896609/step Wall: 11700.7, 0.00896609/step, 18.7665 hours remaining, 3695.937500 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: 42465000 1801.7533 10554.4645 6905.9516 84.7020 -67804.6690 -566.0770 0.0000 0.0000 21957.9329 -27065.9417 310.2986 -49023.8746 -26902.2744 309.8382 189.4794 213.5294 310613.6357 -2.9773 -3.8380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42465000 PRESSURE: 42465500 -5.79609 -197.168 -367.163 -197.168 -303.797 217.279 -367.163 217.279 410.872 GPRESSURE: 42465500 -12.8426 -148.01 -296.014 -26.7011 -205.597 107.788 -145.511 235.159 410.356 PRESSAVG: 42465500 -76.9649 -50.2075 -12.0221 -50.2075 28.2133 42.5543 -12.0221 42.5543 4.42218 GPRESSAVG: 42465500 -75.9927 -50.5576 -11.4831 -48.961 26.4454 41.4856 -10.422 41.7307 4.52238 TIMING: 42465500 CPU: 11705.2, 0.00891964/step Wall: 11705.2, 0.00891964/step, 18.6681 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42465500 1887.6983 10508.2728 6845.8867 80.7015 -67789.8910 -666.5777 0.0000 0.0000 22040.8978 -27093.0115 311.4711 -49133.9093 -26921.0375 311.1388 33.7597 63.9722 311436.0067 -14.7765 -15.0083 PRESSURE: 42466000 -424.765 -274.523 132.662 -274.523 -92.17 -561.97 132.662 -561.97 -405.506 GPRESSURE: 42466000 -360.361 -90.0459 166.608 -146.208 -53.2544 -413.798 92.7223 -519.304 -440.476 PRESSAVG: 42466000 -30.1882 28.4919 -53.9483 28.4919 30.8412 -19.5123 -53.9483 -19.5123 -9.83386 GPRESSAVG: 42466000 -31.1548 29.6314 -54.8395 29.5632 31.2939 -18.8554 -55.2952 -16.8912 -10.9161 TIMING: 42466000 CPU: 11709.7, 0.00898922/step Wall: 11709.7, 0.00898922/step, 18.8124 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42466000 1902.8409 10529.1400 6923.1028 85.7988 -67862.2469 -617.3716 0.0000 0.0000 22031.0511 -27007.6849 311.3319 -49038.7360 -26838.6680 311.1741 -307.4804 -284.6969 310959.6880 -3.0603 -3.5923 LDB: ============= START OF LOAD BALANCING ============== 11712.5 LDB: ============== END OF LOAD BALANCING =============== 11712.5 LDB: =============== DONE WITH MIGRATION ================ 11712.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11712.9 LDB: Largest compute 118 load 0.038246 is 12.7% of average load 0.300899 LDB: Average compute 0.011338 is 3.8% of average load 0.300899 LDB: TIME 11712.9 LOAD: AVG 0.300899 MAX 0.328851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11712.9 LOAD: AVG 0.300899 MAX 0.328851 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11712.9 LOAD: AVG 0.300899 MAX 0.318637 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11712.9 LDB: =============== DONE WITH MIGRATION ================ 11712.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42466500 -236.682 199.022 -260.947 199.022 -223.976 249.615 -260.947 249.615 313.784 GPRESSURE: 42466500 -360.216 183.848 -93.8238 148.371 -78.4364 290.262 -133.905 210.193 288.235 PRESSAVG: 42466500 -37.2439 43.5692 21.359 43.5692 29.446 -31.8451 21.359 -31.8451 -5.61379 GPRESSAVG: 42466500 -38.1189 43.3611 21.5871 41.3253 29.6355 -31.8436 19.6317 -30.9246 -3.60712 TIMING: 42466500 CPU: 11714.2, 0.0090745/step Wall: 11714.2, 0.0090745/step, 18.9897 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42466500 1894.1170 10516.2761 6906.0955 79.8992 -67709.5783 -750.3855 0.0000 0.0000 21970.4739 -27093.1021 310.4759 -49063.5760 -26919.0138 311.4416 -48.9582 -50.1392 310507.8643 -4.4706 -4.0302 PRESSURE: 42467000 22.3074 261.298 -138.134 261.298 115.701 -288.828 -138.134 -288.828 -380.535 GPRESSURE: 42467000 100.264 227.259 31.2058 402.832 54.1569 -392.827 -153.413 -280.863 -350.883 PRESSAVG: 42467000 -11.2112 13.9227 27.1598 13.9227 14.9855 39.9074 27.1598 39.9074 7.08909 GPRESSAVG: 42467000 -10.1585 14.6757 27.0203 14.798 17.1375 38.5809 27.9845 39.2189 4.77887 TIMING: 42467000 CPU: 11718.7, 0.00902975/step Wall: 11718.7, 0.00902975/step, 18.8947 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42467000 1895.2460 10398.6976 6858.7929 79.6136 -67657.1311 -732.5704 0.0000 0.0000 21950.0410 -27207.3103 310.1871 -49157.3513 -27021.4985 311.1640 -80.8422 -65.4874 311353.2443 3.6212 3.9193 PRESSURE: 42467500 187.192 -179.243 61.4323 -179.243 370.144 -50.2854 61.4323 -50.2854 -293.731 GPRESSURE: 42467500 217.387 -204.914 14.0169 2.85592 302.907 -12.8546 -92.0105 -111.335 -309.37 PRESSAVG: 42467500 33.2145 40.7218 -67.3573 40.7218 10.9631 -43.3636 -67.3573 -43.3636 -13.8721 GPRESSAVG: 42467500 35.6063 39.2268 -66.4307 41.8912 10.2621 -43.0613 -67.0312 -44.308 -16.0348 TIMING: 42467500 CPU: 11723.2, 0.0089212/step Wall: 11723.2, 0.0089212/step, 18.6664 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42467500 1824.0606 10275.4011 6822.7982 87.2665 -68070.7600 -386.8657 0.0000 0.0000 22053.4908 -27394.6085 311.6490 -49448.0993 -27225.5821 309.7256 87.8683 70.3082 312261.5570 10.1018 9.9446 LDB: ============= START OF LOAD BALANCING ============== 11726.9 LDB: ============== END OF LOAD BALANCING =============== 11726.9 LDB: =============== DONE WITH MIGRATION ================ 11726.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11727.3 LDB: Largest compute 104 load 0.039748 is 13.2% of average load 0.300034 LDB: Average compute 0.011348 is 3.8% of average load 0.300034 LDB: TIME 11727.3 LOAD: AVG 0.300034 MAX 0.325066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11727.3 LOAD: AVG 0.300034 MAX 0.325066 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11727.3 LOAD: AVG 0.300034 MAX 0.317804 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11727.3 LDB: =============== DONE WITH MIGRATION ================ 11727.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42468000 -159.916 130.263 85.026 130.263 643.878 -517.598 85.026 -517.598 140.15 GPRESSURE: 42468000 52.7499 137.673 116.864 65.1111 585.241 -531.567 87.2204 -531.786 43.4588 PRESSAVG: 42468000 -51.912 44.6022 37.7513 44.6022 4.99799 -14.563 37.7513 -14.563 -16.1231 GPRESSAVG: 42468000 -51.7666 44.2195 40.1904 42.3704 6.59913 -13.4522 36.9552 -12.8357 -14.8693 TIMING: 42468000 CPU: 11727.7, 0.00889743/step Wall: 11727.7, 0.00889743/step, 18.6154 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42468000 1894.8127 10203.5575 6852.7222 62.6572 -67723.9516 -642.8700 0.0000 0.0000 21976.7005 -27376.3715 310.5639 -49353.0720 -27199.8311 309.0790 208.0377 227.1498 311505.0228 -21.0124 -20.0123 PRESSURE: 42468500 -267.588 213.252 -427.167 213.252 326.179 -1.37343 -427.167 -1.37343 27.192 GPRESSURE: 42468500 -227.087 285.928 -297.524 249.264 420.151 -49.4723 -447.204 -106.802 -18.7012 PRESSAVG: 42468500 -101.608 55.3448 10.4116 55.3448 58.9279 6.96079 10.4116 6.96079 19.0383 GPRESSAVG: 42468500 -101.143 56.2539 10.6448 55.9534 60.0418 4.79206 12.51 3.97476 17.4694 TIMING: 42468500 CPU: 11732.2, 0.00900621/step Wall: 11732.2, 0.00900621/step, 18.8417 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42468500 1891.7050 10377.5691 6851.2485 75.7570 -67787.1324 -703.8037 0.0000 0.0000 22030.8717 -27263.7847 311.3294 -49294.6564 -27087.1086 309.8984 28.5944 58.1211 311424.9474 -7.8807 -7.8772 PRESSURE: 42469000 151.277 50.4923 -23.0854 50.4923 149.678 124.059 -23.0854 124.059 -136.741 GPRESSURE: 42469000 152.263 46.3556 -50.1615 -89.7458 198.149 26.0781 74.7885 72.4727 -247.206 PRESSAVG: 42469000 -41.6475 23.0098 -41.1129 23.0098 95.982 -42.6585 -41.1129 -42.6585 11.0132 GPRESSAVG: 42469000 -43.4835 24.5374 -39.8925 23.7773 96.4484 -41.5302 -41.0953 -42.5153 11.4792 TIMING: 42469000 CPU: 11736.7, 0.00904682/step Wall: 11736.7, 0.00904682/step, 18.9254 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42469000 1832.3916 10414.2867 6876.2276 94.7326 -67826.2548 -803.1114 0.0000 0.0000 21910.2964 -27501.4313 309.6255 -49411.7276 -27333.1116 309.7950 54.7380 34.4020 309720.7623 21.7826 21.4814 LDB: ============= START OF LOAD BALANCING ============== 11741.3 LDB: ============== END OF LOAD BALANCING =============== 11741.3 LDB: =============== DONE WITH MIGRATION ================ 11741.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11741.7 LDB: Largest compute 107 load 0.037099 is 12.2% of average load 0.302960 LDB: Average compute 0.011377 is 3.8% of average load 0.302960 LDB: TIME 11741.7 LOAD: AVG 0.30296 MAX 0.323963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11741.7 LOAD: AVG 0.30296 MAX 0.323963 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11741.7 LOAD: AVG 0.30296 MAX 0.320947 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11741.7 LDB: =============== DONE WITH MIGRATION ================ 11741.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42469500 -200.885 -101.951 206.241 -101.951 -206.047 -60.5221 206.241 -60.5221 488.633 GPRESSURE: 42469500 -99.925 -85.9585 342.64 -97.784 -252.155 68.6841 -143.646 -95.4694 502.864 PRESSAVG: 42469500 -65.7036 -21.0955 5.12263 -21.0955 20.5942 -70.031 5.12263 -70.031 9.86327 GPRESSAVG: 42469500 -66.6515 -23.0595 6.10046 -21.209 22.4842 -71.0879 7.1277 -68.5896 10.5559 TIMING: 42469500 CPU: 11741.2, 0.00895823/step Wall: 11741.2, 0.00895823/step, 18.7389 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42469500 1885.2899 10292.0294 6908.2288 99.4435 -67874.9212 -619.1164 0.0000 0.0000 21857.0130 -27452.0330 308.8725 -49309.0460 -27278.9488 309.0932 27.2339 50.2613 310119.8039 -11.7487 -11.2038 WRITING COORDINATES TO DCD FILE AT STEP 42470000 WRITING COORDINATES TO RESTART FILE AT STEP 42470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42470000 266.999 190.075 -139.013 190.075 465.606 -224.073 -139.013 -224.073 -206.801 GPRESSURE: 42470000 16.0894 388.764 -46.883 199.504 630.591 -226.084 -223.633 -125.456 -56.8942 PRESSAVG: 42470000 6.18579 22.6283 20.1081 22.6283 19.2543 -66.067 20.1081 -66.067 14.8082 GPRESSAVG: 42470000 5.1413 20.783 19.7611 21.117 20.6064 -64.9463 21.3907 -67.7512 14.1097 TIMING: 42470000 CPU: 11745.6, 0.00897344/step Wall: 11745.6, 0.00897344/step, 18.7694 hours remaining, 3695.937500 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: 42470000 1876.5124 10455.4911 6901.3547 87.1907 -67911.2439 -405.3165 0.0000 0.0000 21800.4746 -27195.5367 308.0735 -48996.0114 -27023.2859 310.4354 175.2679 196.5955 310946.2366 13.4161 13.2858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42470000 PRESSURE: 42470500 -82.0575 -61.7795 -67.3995 -61.7795 -90.9444 337.99 -67.3995 337.99 99.6925 GPRESSURE: 42470500 15.7864 -69.2299 -123.633 -192.638 -56.6902 315.13 -75.7613 324.257 -31.0345 PRESSAVG: 42470500 -29.2756 -15.9929 -45.7575 -15.9929 19.7407 -20.7572 -45.7575 -20.7572 -12.2919 GPRESSAVG: 42470500 -28.6535 -15.4396 -45.3106 -17.6041 18.0186 -22.1738 -43.8292 -23.2993 -10.5642 TIMING: 42470500 CPU: 11750.1, 0.00884317/step Wall: 11750.1, 0.00884317/step, 18.4957 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42470500 1834.3317 10459.4688 6923.2254 78.6841 -67762.0020 -610.0936 0.0000 0.0000 21925.9970 -27150.3887 309.8473 -49076.3856 -26976.5590 310.1616 -24.4365 -23.9795 311142.7711 -7.2756 -7.0664 LDB: ============= START OF LOAD BALANCING ============== 11755.6 LDB: ============== END OF LOAD BALANCING =============== 11755.6 LDB: =============== DONE WITH MIGRATION ================ 11755.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11755.9 LDB: Largest compute 107 load 0.037420 is 12.4% of average load 0.302243 LDB: Average compute 0.011298 is 3.7% of average load 0.302243 LDB: TIME 11755.9 LOAD: AVG 0.302243 MAX 0.327998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11755.9 LOAD: AVG 0.302243 MAX 0.327998 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11755.9 LOAD: AVG 0.302243 MAX 0.32012 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11755.9 LDB: =============== DONE WITH MIGRATION ================ 11755.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42471000 -140.036 -236.653 209.695 -236.653 475.061 338.17 209.695 338.17 468.201 GPRESSURE: 42471000 -38.6176 -189.698 -8.47047 -66.1412 506.294 234.984 257.111 108.991 406.819 PRESSAVG: 42471000 -65.5692 20.2723 75.0079 20.2723 45.649 44.2288 75.0079 44.2288 6.37264 GPRESSAVG: 42471000 -64.1759 18.5141 73.8548 18.2656 46.4394 45.5027 75.5329 44.0902 3.95418 TIMING: 42471000 CPU: 11754.5, 0.00893138/step Wall: 11754.5, 0.00893138/step, 18.679 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42471000 1824.1153 10332.9679 6894.3630 81.3501 -67664.6962 -660.1401 0.0000 0.0000 22084.7389 -27107.3011 312.0906 -49192.0400 -26928.8744 310.1174 267.7420 291.4983 312192.3499 -4.5159 -4.5941 PRESSURE: 42471500 477.62 -202.449 -346.301 -202.449 -332.181 -16.0623 -346.301 -16.0623 531.847 GPRESSURE: 42471500 406.647 -211.158 -308.318 -143.685 -221.341 -29.5697 -206.261 -40.8837 611.771 PRESSAVG: 42471500 -13.2992 -7.24962 47.6172 -7.24962 48.1147 -7.08404 47.6172 -7.08404 47.4095 GPRESSAVG: 42471500 -13.4232 -4.29663 50.3769 -4.39869 46.0393 -6.54364 47.1388 -7.00492 49.4913 TIMING: 42471500 CPU: 11759, 0.0090029/step Wall: 11759, 0.0090029/step, 18.8273 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42471500 1811.4551 10380.1825 6836.6242 76.6154 -67640.4868 -527.6856 0.0000 0.0000 21985.9453 -27077.3498 310.6945 -49063.2952 -26895.7602 310.5417 225.7618 265.6922 311912.9693 27.4083 27.3691 PRESSURE: 42472000 -41.3472 -229.873 -60.7369 -229.873 -2.47262 -35.0113 -60.7369 -35.0113 602.532 GPRESSURE: 42472000 -12.8827 -167.495 -93.9998 -404.678 89.9423 -7.86245 -99.1463 -3.70897 574.567 PRESSAVG: 42472000 -18.1649 -69.0086 39.0581 -69.0086 6.86409 -50.7007 39.0581 -50.7007 -10.6028 GPRESSAVG: 42472000 -18.32 -69.7035 37.9972 -69.5266 7.9169 -49.7079 41.3899 -48.5483 -10.3624 TIMING: 42472000 CPU: 11763.5, 0.0088728/step Wall: 11763.5, 0.0088728/step, 18.554 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42472000 1880.6639 10322.4050 6836.5962 87.2709 -67709.2298 -493.0270 0.0000 0.0000 21989.9627 -27085.3580 310.7513 -49075.3207 -26906.8513 311.5082 186.2375 217.2088 312029.1384 -7.3012 -6.9219 PRESSURE: 42472500 -24.7758 -312.337 49.163 -312.337 -5.75199 -375.928 49.163 -375.928 -676.189 GPRESSURE: 42472500 -36.909 -305.344 38.5044 -408.811 102.224 -183.839 32.1935 -293.536 -712.747 PRESSAVG: 42472500 26.3161 13.5561 -73.9364 13.5561 -30.4801 -28.2782 -73.9364 -28.2782 3.39898 GPRESSAVG: 42472500 26.9979 14.071 -76.233 14.7394 -30.5145 -28.1334 -72.4479 -26.4859 3.27082 TIMING: 42472500 CPU: 11768, 0.00898824/step Wall: 11768, 0.00898825/step, 18.7942 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42472500 1846.4332 10342.4666 6901.0773 86.4022 -67443.2936 -791.3664 0.0000 0.0000 22068.8531 -26989.4277 311.8661 -49058.2807 -26814.6145 309.7691 -235.5723 -215.8105 310672.4290 -0.2550 -0.0819 LDB: ============= START OF LOAD BALANCING ============== 11769.9 LDB: ============== END OF LOAD BALANCING =============== 11769.9 LDB: =============== DONE WITH MIGRATION ================ 11769.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11770.3 LDB: Largest compute 104 load 0.036460 is 12.1% of average load 0.301426 LDB: Average compute 0.011351 is 3.8% of average load 0.301426 LDB: TIME 11770.3 LOAD: AVG 0.301426 MAX 0.324908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11770.3 LOAD: AVG 0.301426 MAX 0.324908 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11770.3 LOAD: AVG 0.301426 MAX 0.319451 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11770.3 LDB: =============== DONE WITH MIGRATION ================ 11770.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42473000 -49.701 302.504 -364.189 302.504 141.045 -122.809 -364.189 -122.809 837.586 GPRESSURE: 42473000 -174.791 307.58 -239 250.019 244.88 18.8856 -309.671 6.48414 802.911 PRESSAVG: 42473000 -18.4142 20.8098 -28.4675 20.8098 4.91087 -18.538 -28.4675 -18.538 1.86294 GPRESSAVG: 42473000 -17.6847 20.9502 -28.3914 20.8831 7.63546 -18.0629 -28.7104 -21.0253 1.49955 TIMING: 42473000 CPU: 11772.4, 0.00893993/step Wall: 11772.4, 0.00893993/step, 18.6919 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42473000 1859.3500 10419.0936 6836.0929 82.8574 -67705.9074 -722.8450 0.0000 0.0000 21921.7698 -27309.5888 309.7876 -49231.3586 -27136.9307 310.9004 309.6434 291.0000 309761.3664 -3.8801 -2.8499 PRESSURE: 42473500 -373.061 -5.78858 -323.143 -5.78858 186.279 -359.465 -323.143 -359.465 -21.1414 GPRESSURE: 42473500 -423.88 -34.6919 -198.203 89.5023 79.7218 -407.244 -359.581 -200.103 200.085 PRESSAVG: 42473500 -33.9457 15.3772 -18.6504 15.3772 34.781 -11.2955 -18.6504 -11.2955 44.2306 GPRESSAVG: 42473500 -32.8426 14.9368 -16.8895 15.7731 31.583 -11.3353 -17.6232 -12.2103 45.2292 TIMING: 42473500 CPU: 11776.9, 0.00888715/step Wall: 11776.9, 0.00888715/step, 18.5803 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42473500 1871.2976 10480.7806 6855.8560 80.5676 -67743.5034 -745.4459 0.0000 0.0000 21687.8491 -27512.5985 306.4819 -49200.4475 -27341.6348 309.3998 -69.3077 -48.0245 309943.1353 15.0220 14.6565 PRESSURE: 42474000 619.165 82.1536 54.155 82.1536 -252.989 267.511 54.155 267.511 542.005 GPRESSURE: 42474000 684.355 -71.4589 164.438 216.124 -69.8088 169.76 -135.008 380.897 319.418 PRESSAVG: 42474000 -59.8212 47.4708 -33.2432 47.4708 35.3778 -3.94619 -33.2432 -3.94619 -38.2157 GPRESSAVG: 42474000 -61.7691 46.5351 -33.81 48.1591 35.8355 -4.9372 -31.6761 -3.8146 -36.5093 TIMING: 42474000 CPU: 11781.4, 0.00896812/step Wall: 11781.4, 0.00896812/step, 18.7484 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42474000 1804.4020 10307.3699 6800.3748 88.4833 -67916.8856 -623.1508 0.0000 0.0000 22050.3660 -27489.0403 311.6049 -49539.4063 -27306.3614 308.1513 302.7268 311.3215 309469.3635 -20.8864 -20.8143 LDB: ============= START OF LOAD BALANCING ============== 11784.2 LDB: ============== END OF LOAD BALANCING =============== 11784.2 LDB: =============== DONE WITH MIGRATION ================ 11784.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11784.6 LDB: Largest compute 2520 load 0.039045 is 12.9% of average load 0.302100 LDB: Average compute 0.011339 is 3.8% of average load 0.302100 LDB: TIME 11784.6 LOAD: AVG 0.3021 MAX 0.327677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11784.6 LOAD: AVG 0.3021 MAX 0.327677 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11784.6 LOAD: AVG 0.3021 MAX 0.320143 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11784.6 LDB: =============== DONE WITH MIGRATION ================ 11784.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42474500 -263.069 205.114 -96.6353 205.114 -253.118 -14.2987 -96.6353 -14.2987 -7.9412 GPRESSURE: 42474500 -279.154 319.465 -215.671 332.55 -206.569 -148.883 37.213 -21.6761 -76.2981 PRESSAVG: 42474500 20.1746 30.2549 56.2791 30.2549 7.24367 41.4728 56.2791 41.4728 -6.40626 GPRESSAVG: 42474500 18.6676 29.8815 56.84 30.2059 10.492 40.6884 56.7694 42.1475 -6.26082 TIMING: 42474500 CPU: 11785.9, 0.00902388/step Wall: 11785.9, 0.00902388/step, 18.8637 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42474500 1901.7126 10340.7252 6866.4212 87.0600 -67613.5199 -673.1375 0.0000 0.0000 21764.7964 -27325.9419 307.5693 -49090.7384 -27151.1703 310.4705 -174.7094 -187.3402 310795.5942 7.0040 7.6329 WRITING COORDINATES TO DCD FILE AT STEP 42475000 WRITING COORDINATES TO RESTART FILE AT STEP 42475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42475000 605.893 -52.3121 -87.7904 -52.3121 -430.462 468.036 -87.7904 468.036 -117.757 GPRESSURE: 42475000 589.143 -83.7654 -184.881 39.3771 -380.003 333.557 157.955 466.426 -24.8957 PRESSAVG: 42475000 10.1868 37.88 8.16304 37.88 21.3072 32.4158 8.16304 32.4158 -3.38477 GPRESSAVG: 42475000 11.2476 39.4818 9.05474 37.69 18.4934 30.7466 7.60842 30.5364 -3.31361 TIMING: 42475000 CPU: 11790.4, 0.00898512/step Wall: 11790.4, 0.00898512/step, 18.7814 hours remaining, 3695.937500 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: 42475000 1901.4753 10369.0660 6848.4017 90.5163 -68048.7651 -376.8447 0.0000 0.0000 21928.3704 -27287.7801 309.8809 -49216.1505 -27118.6231 309.4164 19.2245 61.4148 311992.4167 9.3697 8.8091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42475000 PRESSURE: 42475500 -25.9426 -436.104 105.392 -436.104 -118.632 33.9665 105.392 33.9665 -335.461 GPRESSURE: 42475500 -41.0574 -296.188 94.4266 -486.067 -83.2956 92.8645 89.4633 156.252 -219.993 PRESSAVG: 42475500 -52.6441 0.962009 42.7712 0.962009 74.173 -36.8699 42.7712 -36.8699 14.145 GPRESSAVG: 42475500 -53.632 0.93005 42.9703 1.55626 76.4963 -35.4031 41.8147 -35.9564 15.1901 TIMING: 42475500 CPU: 11794.9, 0.00897065/step Wall: 11794.9, 0.00897065/step, 18.7499 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42475500 1891.6395 10269.5995 6893.3959 90.5992 -67849.7512 -577.4693 0.0000 0.0000 22064.6367 -27217.3498 311.8065 -49281.9865 -27054.9845 310.4505 -160.0120 -114.7819 311481.0783 11.8913 12.6848 LDB: ============= START OF LOAD BALANCING ============== 11798.6 LDB: ============== END OF LOAD BALANCING =============== 11798.6 LDB: =============== DONE WITH MIGRATION ================ 11798.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11799 LDB: Largest compute 2501 load 0.036507 is 12.2% of average load 0.300055 LDB: Average compute 0.011296 is 3.8% of average load 0.300055 LDB: TIME 11799 LOAD: AVG 0.300055 MAX 0.320649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11799 LOAD: AVG 0.300055 MAX 0.320649 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11799 LOAD: AVG 0.300055 MAX 0.317742 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11799 LDB: =============== DONE WITH MIGRATION ================ 11799 Info: useSync: 1 useProxySync: 0 PRESSURE: 42476000 -619.138 -8.02465 352.955 -8.02465 358.818 310.445 352.955 310.445 -737.054 GPRESSURE: 42476000 -463.898 106.032 254.309 2.3937 245.764 272.266 350.752 294.585 -726.848 PRESSAVG: 42476000 5.118 19.1385 -14.7693 19.1385 3.37499 -0.742538 -14.7693 -0.742538 -14.6112 GPRESSAVG: 42476000 5.32239 20.0626 -16.4598 19.8282 2.54322 -0.692734 -15.1299 -2.81789 -14.9014 TIMING: 42476000 CPU: 11799.3, 0.00897329/step Wall: 11799.3, 0.00897329/step, 18.7542 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42476000 1854.4292 10171.6939 6867.2619 83.4565 -67948.9346 -558.3252 0.0000 0.0000 22005.2729 -27525.1455 310.9676 -49530.4184 -27352.3808 309.4435 -332.4579 -314.9941 311227.6907 -2.0394 -2.3453 PRESSURE: 42476500 -22.0004 359.043 48.1522 359.043 -220.22 -109.434 48.1522 -109.434 149.294 GPRESSURE: 42476500 -130.734 275.265 136.681 213.267 -100.853 10.3964 193.128 40.5844 200.565 PRESSAVG: 42476500 -10.4395 1.10802 -2.45067 1.10802 2.73406 38.5821 -2.45067 38.5821 -30.1384 GPRESSAVG: 42476500 -10.5666 1.84225 -1.46879 0.646227 3.91376 38.5933 -1.49776 38.7356 -30.7048 TIMING: 42476500 CPU: 11803.9, 0.00905132/step Wall: 11803.9, 0.00905132/step, 18.916 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42476500 1873.6080 10228.2848 6819.1911 85.4367 -67781.8099 -632.7223 0.0000 0.0000 21810.9627 -27597.0490 308.2217 -49408.0117 -27427.2861 308.5072 -30.9756 -10.3406 311630.2030 -12.6146 -12.4525 PRESSURE: 42477000 -241.993 -88.8645 -53.4352 -88.8645 -60.7612 103.611 -53.4352 103.611 -268.25 GPRESSURE: 42477000 -246.34 -157.847 -165.123 -112.438 -34.3603 260.313 75.8665 111.419 -212.529 PRESSAVG: 42477000 48.0915 4.01515 38.936 4.01515 -56.7219 26.3251 38.936 26.3251 -5.29478 GPRESSAVG: 42477000 47.6448 4.4455 40.1888 2.56398 -53.9585 23.4255 37.3439 26.9642 -5.79396 TIMING: 42477000 CPU: 11808.4, 0.0089699/step Wall: 11808.4, 0.0089699/step, 18.7446 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42477000 1902.6985 10283.9145 6884.4502 76.6276 -67831.5838 -703.2492 0.0000 0.0000 21787.1984 -27599.9438 307.8859 -49387.1423 -27441.6303 308.5639 -190.3347 -164.4095 310178.2796 -4.6417 -4.0359 LDB: ============= START OF LOAD BALANCING ============== 11813 LDB: ============== END OF LOAD BALANCING =============== 11813 LDB: =============== DONE WITH MIGRATION ================ 11813 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11813.3 LDB: Largest compute 2501 load 0.037210 is 12.3% of average load 0.301427 LDB: Average compute 0.011319 is 3.8% of average load 0.301427 LDB: TIME 11813.3 LOAD: AVG 0.301427 MAX 0.320961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11813.3 LOAD: AVG 0.301427 MAX 0.320961 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11813.3 LOAD: AVG 0.301427 MAX 0.31876 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11813.3 LDB: =============== DONE WITH MIGRATION ================ 11813.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42477500 171.082 209.37 237.326 209.37 141.94 75.6408 237.326 75.6408 -688.596 GPRESSURE: 42477500 62.9788 373.568 336.37 329.299 146.37 -32.0805 231.041 181.198 -550.236 PRESSAVG: 42477500 37.3065 15.4174 -8.68574 15.4174 -47.0281 60.9955 -8.68574 60.9955 40.0455 GPRESSAVG: 42477500 35.9365 13.8237 -7.06368 19.3241 -44.6587 60.8717 -10.3952 60.6534 39.7429 TIMING: 42477500 CPU: 11812.8, 0.0089859/step Wall: 11812.8, 0.0089859/step, 18.7768 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42477500 1857.2599 10366.5928 6870.8055 77.4964 -67926.5025 -600.7069 0.0000 0.0000 21990.9109 -27364.1439 310.7647 -49355.0548 -27189.0320 308.6629 -125.1916 -113.6289 310793.7390 10.1080 10.3402 PRESSURE: 42478000 -255.257 -30.7571 289.645 -30.7571 -188.522 -53.6128 289.645 -53.6128 -633.517 GPRESSURE: 42478000 -184.076 -41.7351 246.284 100.408 -237.063 112.458 83.5681 -255.39 -603.07 PRESSAVG: 42478000 67.252 20.0383 19.1082 20.0383 -25.5989 72.4117 19.1082 72.4117 -8.72608 GPRESSAVG: 42478000 68.7851 19.843 17.1976 17.8256 -27.0384 71.8299 18.3334 72.6871 -10.9667 TIMING: 42478000 CPU: 11817.3, 0.00897352/step Wall: 11817.3, 0.00897352/step, 18.7497 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42478000 1916.5661 10383.1692 6894.1377 93.1141 -67636.6601 -876.9470 0.0000 0.0000 21866.2418 -27360.3782 309.0029 -49226.6200 -27191.4514 309.4075 -359.0988 -341.4028 309345.9697 10.9757 10.2600 PRESSURE: 42478500 -200.99 -163.062 -286.588 -163.062 -486.077 287.562 -286.588 287.562 394.453 GPRESSURE: 42478500 -332.278 -127.963 -185.933 -82.2964 -269.531 244.015 -336.155 274.356 347.768 PRESSAVG: 42478500 74.3295 8.55499 -17.3575 8.55499 -72.7351 4.63057 -17.3575 4.63057 -13.1654 GPRESSAVG: 42478500 75.1119 8.53595 -17.0113 8.87001 -72.9702 4.13062 -18.1285 3.98572 -11.0915 TIMING: 42478500 CPU: 11821.8, 0.00899883/step Wall: 11821.8, 0.00899882/step, 18.8013 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42478500 1878.4801 10437.1998 6866.3363 90.3941 -68106.1480 -554.3792 0.0000 0.0000 21756.8608 -27631.2561 307.4572 -49388.1169 -27461.0937 309.5646 -97.5379 -84.6802 310989.7895 -3.8570 -2.9833 LDB: ============= START OF LOAD BALANCING ============== 11827.4 LDB: ============== END OF LOAD BALANCING =============== 11827.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11827.4 LDB: ============= START OF LOAD BALANCING ============== 11827.7 LDB: Largest compute 2528 load 0.040733 is 13.5% of average load 0.301088 LDB: Average compute 0.011343 is 3.8% of average load 0.301088 LDB: TIME 11827.7 LOAD: AVG 0.301088 MAX 0.324778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11827.7 LOAD: AVG 0.301088 MAX 0.324778 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11827.7 LOAD: AVG 0.301088 MAX 0.318727 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11827.7 LDB: =============== DONE WITH MIGRATION ================ 11827.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42479000 86.1956 177.77 -323.086 177.77 -362.283 52.6072 -323.086 52.6072 -86.7204 GPRESSURE: 42479000 9.05892 54.5718 -207.427 134.459 -404.462 45.6878 -233.375 2.39659 51.1998 PRESSAVG: 42479000 -13.1166 17.9833 7.60809 17.9833 39.671 24.3537 7.60809 24.3537 9.53657 GPRESSAVG: 42479000 -13.0468 16.9701 6.12741 18.2836 39.5043 23.4685 5.92524 23.7891 8.64064 TIMING: 42479000 CPU: 11826.3, 0.00900077/step Wall: 11826.3, 0.00900077/step, 18.8041 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42479000 1924.3928 10238.0483 6853.5698 81.8341 -68012.4134 -536.9808 0.0000 0.0000 21838.6482 -27612.9010 308.6130 -49451.5492 -27442.4789 307.7416 -120.9359 -114.7343 310714.3478 12.0303 11.6994 PRESSURE: 42479500 -373.52 -73.1359 201.823 -73.1359 -141.392 37.8549 201.823 37.8549 -439.529 GPRESSURE: 42479500 -287.537 -112.504 285.045 -7.89284 -147.914 77.0924 164.857 -163.682 -417.212 PRESSAVG: 42479500 -12.2898 -7.51666 35.67 -7.51666 12.3912 7.49242 35.67 7.49242 20.7544 GPRESSAVG: 42479500 -12.6445 -8.48012 35.5621 -7.72335 12.7854 7.92528 34.9137 8.20654 21.7529 TIMING: 42479500 CPU: 11830.8, 0.00896268/step Wall: 11830.8, 0.00896268/step, 18.7233 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42479500 1847.1277 10374.1980 6896.4576 84.8130 -67880.4999 -530.3570 0.0000 0.0000 21804.8000 -27403.4606 308.1346 -49208.2606 -27243.1980 308.4637 -318.1472 -284.2208 311764.9277 6.9519 7.2979 WRITING COORDINATES TO DCD FILE AT STEP 42480000 WRITING COORDINATES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42480000 -1006.76 -237.923 417.996 -237.923 -610.556 -111.338 417.996 -111.338 -335.729 GPRESSURE: 42480000 -873.779 -159.7 497.605 -244.036 -631.034 -1.39154 335.915 23.1558 -437.908 PRESSAVG: 42480000 -47.3305 -24.9656 38.616 -24.9656 -2.81742 12.2348 38.616 12.2348 -11.9205 GPRESSAVG: 42480000 -48.5896 -23.4274 39.7884 -23.5232 -1.33722 10.1199 40.1778 13.2702 -12.1931 TIMING: 42480000 CPU: 11835.3, 0.00893351/step Wall: 11835.3, 0.00893351/step, 18.6611 hours remaining, 3695.937500 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: 42480000 1898.0692 10280.4452 6862.7852 88.9178 -67404.8016 -784.9059 0.0000 0.0000 21871.1410 -27188.3491 309.0721 -49059.4901 -27011.7820 309.0676 -651.0152 -647.5738 311816.6646 -20.6895 -20.7067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42480000 PRESSURE: 42480500 19.435 250.322 -63.2404 250.322 -166.956 -83.62 -63.2404 -83.62 -421.021 GPRESSURE: 42480500 13.2967 157.946 -31.1374 202.81 -16.8132 -47.864 97.0783 -76.3753 -497.28 PRESSAVG: 42480500 -18.2097 16.3792 53.0297 16.3792 -32.6736 -11.4914 53.0297 -11.4914 0.944014 GPRESSAVG: 42480500 -17.7645 16.4252 53.3661 14.7738 -31.7651 -13.5476 54.9534 -10.2655 1.0043 TIMING: 42480500 CPU: 11839.8, 0.00896928/step Wall: 11839.8, 0.00896928/step, 18.7346 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42480500 1876.7726 10416.4779 6895.5689 77.9546 -67473.8110 -930.5543 0.0000 0.0000 21830.7860 -27306.8053 308.5019 -49137.5913 -27142.8891 310.7771 -189.5140 -166.9321 310025.0247 -16.6465 -16.1751 LDB: ============= START OF LOAD BALANCING ============== 11841.7 LDB: ============== END OF LOAD BALANCING =============== 11841.7 LDB: =============== DONE WITH MIGRATION ================ 11841.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11842.1 LDB: Largest compute 2528 load 0.038016 is 12.6% of average load 0.301497 LDB: Average compute 0.011395 is 3.8% of average load 0.301497 LDB: TIME 11842.1 LOAD: AVG 0.301497 MAX 0.335269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11842.1 LOAD: AVG 0.301497 MAX 0.335269 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11842.1 LOAD: AVG 0.301497 MAX 0.319568 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11842.1 LDB: =============== DONE WITH MIGRATION ================ 11842.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42481000 -389.962 -546.635 246.988 -546.635 92.2226 -12.2356 246.988 -12.2356 297.292 GPRESSURE: 42481000 -303.622 -326.854 53.7198 -477.333 103.968 -223.435 17.6174 157.842 234.706 PRESSAVG: 42481000 52.7518 10.9241 23.0928 10.9241 -19.175 45.044 23.0928 45.044 6.72575 GPRESSAVG: 42481000 50.196 9.14473 24.0416 11.5194 -20.065 44.2926 21.4418 44.8076 7.78194 TIMING: 42481000 CPU: 11844.2, 0.00894033/step Wall: 11844.2, 0.00894033/step, 18.6729 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42481000 1851.1691 10372.2261 6842.8946 87.3214 -67681.2951 -830.2317 0.0000 0.0000 22074.0183 -27283.8972 311.9391 -49357.9155 -27108.0278 310.3509 -0.1490 11.6842 309439.0756 13.4342 12.6377 PRESSURE: 42481500 53.1243 -250.076 -83.0942 -250.076 287.135 76.7157 -83.0942 76.7157 561.386 GPRESSURE: 42481500 -109.037 -108.431 20.005 -204.215 523.806 2.47942 -50.0622 91.8963 455.946 PRESSAVG: 42481500 8.9303 13.1576 20.6355 13.1576 -25.5306 -44.1391 20.6355 -44.1391 10.9154 GPRESSAVG: 42481500 10.2566 11.0655 19.3617 12.8908 -26.2989 -43.2363 23.2116 -44.3003 11.5033 TIMING: 42481500 CPU: 11848.7, 0.00892141/step Wall: 11848.7, 0.00892141/step, 18.6321 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42481500 1830.0922 10354.5967 6884.5147 86.5403 -67586.6035 -693.7527 0.0000 0.0000 21882.7427 -27241.8696 309.2361 -49124.6123 -27073.5833 309.9374 300.5483 290.2388 309775.4568 -1.8950 -1.5130 PRESSURE: 42482000 -617.756 -210.436 -60.4174 -210.436 111.923 428.305 -60.4174 428.305 157.622 GPRESSURE: 42482000 -624.749 -257.412 -161.821 -195.374 55.246 251.308 -249.486 533.311 275.332 PRESSAVG: 42482000 13.4861 -19.1495 -16.3933 -19.1495 -10.2126 8.32943 -16.3933 8.32943 -1.45602 GPRESSAVG: 42482000 14.186 -19.55 -16.6336 -19.7975 -12.1629 8.52202 -16.8342 6.48619 -1.55583 TIMING: 42482000 CPU: 11853.2, 0.00898623/step Wall: 11853.2, 0.00898623/step, 18.7662 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42482000 1873.9927 10456.1964 6858.1802 78.7994 -67653.1955 -719.1808 0.0000 0.0000 21908.1254 -27197.0822 309.5948 -49105.2076 -27027.2731 310.6838 -116.0705 -98.0571 310929.6419 0.6058 0.1558 LDB: ============= START OF LOAD BALANCING ============== 11856 LDB: ============== END OF LOAD BALANCING =============== 11856 LDB: =============== DONE WITH MIGRATION ================ 11856 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11856.4 LDB: Largest compute 2529 load 0.037669 is 12.5% of average load 0.301175 LDB: Average compute 0.011352 is 3.8% of average load 0.301175 LDB: TIME 11856.4 LOAD: AVG 0.301175 MAX 0.325182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11856.4 LOAD: AVG 0.301175 MAX 0.325182 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11856.4 LOAD: AVG 0.301175 MAX 0.31876 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11856.4 LDB: =============== DONE WITH MIGRATION ================ 11856.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42482500 -138.301 -286.943 77.1484 -286.943 8.79085 -182.722 77.1484 -182.722 -368.316 GPRESSURE: 42482500 -90.558 -303.761 26.7433 -50.8717 -66.584 -45.5043 21.4606 -225.532 -295.531 PRESSAVG: 42482500 -36.4085 0.882548 21.136 0.882548 -24.4866 9.33895 21.136 9.33895 -33.5834 GPRESSAVG: 42482500 -37.8347 2.52241 17.9156 2.13005 -25.4249 8.48378 20.6314 7.1912 -35.0962 TIMING: 42482500 CPU: 11857.7, 0.00896858/step Wall: 11857.7, 0.00896858/step, 18.7281 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42482500 1870.0272 10451.5113 6826.4921 83.9858 -67679.0849 -858.3678 0.0000 0.0000 22156.6085 -27148.8277 313.1062 -49305.4362 -26977.0578 310.8684 -165.9421 -150.8908 311079.5073 -31.4928 -32.7852 PRESSURE: 42483000 -489.574 -160.682 -55.6894 -160.682 346.055 232.19 -55.6894 232.19 245.996 GPRESSURE: 42483000 -284.178 -5.52419 0.126362 -223.736 189.268 51.5704 -99.719 231.135 251.106 PRESSAVG: 42483000 29.9979 -32.8142 -49.069 -32.8142 17.6991 -1.08643 -49.069 -1.08643 10.4954 GPRESSAVG: 42483000 28.9697 -33.3591 -49.3819 -34.5195 17.2823 -2.14805 -49.0507 0.237687 10.3827 TIMING: 42483000 CPU: 11862.1, 0.00894505/step Wall: 11862.1, 0.00894505/step, 18.6778 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42483000 1904.1717 10230.9293 6891.6479 77.2171 -67890.5586 -496.5749 0.0000 0.0000 21992.2772 -27290.8902 310.7840 -49283.1675 -27108.5658 311.1108 34.1591 52.0652 310731.4162 19.3975 18.8782 PRESSURE: 42483500 -64.767 15.3804 153.878 15.3804 -165.625 42.3215 153.878 42.3215 137.606 GPRESSURE: 42483500 60.1289 -174.104 255.661 70.2713 -146.938 43.6121 80.6875 133.33 69.8833 PRESSAVG: 42483500 -45.1219 -20.312 -53.3604 -20.312 -1.27011 7.06039 -53.3604 7.06039 -39.58 GPRESSAVG: 42483500 -44.1731 -21.0269 -53.5465 -20.9164 -1.95983 7.77216 -53.0242 6.46086 -38.4576 TIMING: 42483500 CPU: 11866.6, 0.00892505/step Wall: 11866.6, 0.00892505/step, 18.6348 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42483500 1874.2976 10394.7696 6909.0178 70.6706 -67190.9634 -832.7889 0.0000 0.0000 21837.1333 -26937.8634 308.5916 -48774.9967 -26772.2875 310.5357 -30.9287 -5.6420 311840.2757 -28.6573 -28.1968 LDB: ============= START OF LOAD BALANCING ============== 11870.3 LDB: ============== END OF LOAD BALANCING =============== 11870.3 LDB: =============== DONE WITH MIGRATION ================ 11870.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11870.7 LDB: Largest compute 2616 load 0.038241 is 12.7% of average load 0.301830 LDB: Average compute 0.011335 is 3.8% of average load 0.301830 LDB: TIME 11870.7 LOAD: AVG 0.30183 MAX 0.320896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11870.7 LOAD: AVG 0.30183 MAX 0.320896 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11870.7 LOAD: AVG 0.30183 MAX 0.318521 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11870.7 LDB: =============== DONE WITH MIGRATION ================ 11870.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42484000 167.167 -430.862 55.7163 -430.862 -8.59211 -220.324 55.7163 -220.324 -522.513 GPRESSURE: 42484000 200.333 -363.896 -46.8428 -416.171 -61.2734 -241.28 -181.401 -148.43 -429.619 PRESSAVG: 42484000 -27.3305 -47.7239 6.67209 -47.7239 15.7386 49.177 6.67209 49.177 -14.2226 GPRESSAVG: 42484000 -26.6094 -48.2484 8.88402 -49.7345 16.5831 49.0681 7.6679 48.8597 -13.9668 TIMING: 42484000 CPU: 11871.1, 0.00893132/step Wall: 11871.1, 0.00893132/step, 18.6466 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42484000 1930.6510 10413.2977 6927.4359 78.9441 -67550.6707 -599.4106 0.0000 0.0000 21908.0479 -26891.7048 309.5937 -48799.7527 -26729.0562 312.3949 -121.3125 -96.8532 312131.1627 -8.6048 -7.9977 PRESSURE: 42484500 2.49527 -104.185 182.216 -104.185 528.653 -441.767 182.216 -441.767 -117.047 GPRESSURE: 42484500 173.638 -156.766 210.977 -27.0819 535.632 -505.152 116.733 -345.717 -161.127 PRESSAVG: 42484500 43.927 -66.4355 29.8518 -66.4355 -7.1007 -29.2226 29.8518 -29.2226 -24.0039 GPRESSAVG: 42484500 43.679 -64.5581 27.4955 -67.0658 -7.05273 -28.7032 29.2899 -29.6295 -25.0441 TIMING: 42484500 CPU: 11875.5, 0.00893086/step Wall: 11875.5, 0.00893086/step, 18.6444 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42484500 1866.0249 10388.6654 6865.6729 83.6653 -67885.4031 -614.1590 0.0000 0.0000 22058.2824 -27237.2511 311.7167 -49295.5335 -27060.9422 310.6298 138.0338 182.7146 310720.2909 4.2741 3.8607 WRITING COORDINATES TO DCD FILE AT STEP 42485000 WRITING COORDINATES TO RESTART FILE AT STEP 42485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42485000 349.299 -59.3219 -52.0303 -59.3219 35.3626 -46.0415 -52.0303 -46.0415 108.977 GPRESSURE: 42485000 593.048 -187.163 -9.90989 -47.2691 3.99305 -100.886 -59.0643 -111.804 -39.343 PRESSAVG: 42485000 34.5236 -77.7675 -26.4624 -77.7675 -79.4563 -3.05036 -26.4624 -3.05036 9.95606 GPRESSAVG: 42485000 35.3004 -76.0144 -24.0941 -80.015 -77.8996 -2.52784 -28.2692 -4.08929 8.16379 TIMING: 42485000 CPU: 11880, 0.00893709/step Wall: 11880, 0.0089371/step, 18.6562 hours remaining, 3695.937500 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: 42485000 1890.3810 10261.1850 6848.1418 77.9976 -67848.4532 -445.5878 0.0000 0.0000 21774.2784 -27442.0572 307.7033 -49216.3356 -27273.0044 309.0334 164.5460 185.8993 311666.1022 -11.6589 -11.4785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42485000 LDB: ============= START OF LOAD BALANCING ============== 11884.6 LDB: ============== END OF LOAD BALANCING =============== 11884.6 LDB: =============== DONE WITH MIGRATION ================ 11884.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11885 LDB: Largest compute 2528 load 0.037246 is 12.4% of average load 0.301394 LDB: Average compute 0.011363 is 3.8% of average load 0.301394 LDB: TIME 11885 LOAD: AVG 0.301394 MAX 0.328755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11885 LOAD: AVG 0.301394 MAX 0.328755 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11885 LOAD: AVG 0.301394 MAX 0.31925 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11885 LDB: =============== DONE WITH MIGRATION ================ 11885 Info: useSync: 1 useProxySync: 0 PRESSURE: 42485500 -428.826 -321.254 -106.355 -321.254 874.749 91.4633 -106.355 91.4633 252.53 GPRESSURE: 42485500 -349.347 -228.166 -273.935 -294.221 846.949 66.1751 -232.407 184.664 311.567 PRESSAVG: 42485500 58.7509 9.76017 -12.3339 9.76017 10.2519 38.1176 -12.3339 38.1176 0.222074 GPRESSAVG: 42485500 58.7869 7.51894 -15.6606 9.20322 10.5465 37.9242 -10.4562 36.7537 0.07974 TIMING: 42485500 CPU: 11884.5, 0.00898708/step Wall: 11884.5, 0.00898708/step, 18.7593 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42485500 1842.2910 10229.0168 6799.4296 69.5354 -67730.7231 -569.3138 0.0000 0.0000 22016.7447 -27343.0192 311.1297 -49359.7640 -27171.1646 309.3410 232.8177 269.7229 309951.4794 23.0750 23.1377 PRESSURE: 42486000 -165.485 112.558 -303.646 112.558 -63.7535 2.2936 -303.646 2.2936 11.1733 GPRESSURE: 42486000 -44.8793 93.4022 -84.7614 328.358 -99.0509 155.138 -261.051 52.3365 16.7629 PRESSAVG: 42486000 -55.9926 -7.70122 -16.9632 -7.70122 49.3985 -48.2861 -16.9632 -48.2861 5.01112 GPRESSAVG: 42486000 -55.9 -9.04549 -14.763 -7.76477 48.4456 -46.4319 -17.532 -48.4396 4.85821 TIMING: 42486000 CPU: 11889, 0.00896315/step Wall: 11889, 0.00896315/step, 18.7081 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42486000 1875.8323 10325.5248 6784.6227 83.8727 -67490.1583 -803.3412 0.0000 0.0000 21917.1238 -27306.5231 309.7219 -49223.6470 -27144.8998 310.0025 -72.6885 -42.3891 311611.3855 -0.5276 -0.8654 PRESSURE: 42486500 -517.295 109.978 -43.8019 109.978 -153.086 -396.213 -43.8019 -396.213 -435.338 GPRESSURE: 42486500 -464.988 91.7724 56.568 73.1029 -246.41 -325.949 -123.146 -398.559 -360.35 PRESSAVG: 42486500 11.835 20.3839 -18.1981 20.3839 -12.9871 13.5754 -18.1981 13.5754 -24.087 GPRESSAVG: 42486500 12.2995 21.7306 -19.3619 19.7007 -13.6588 12.7654 -16.9644 14.3293 -21.0505 TIMING: 42486500 CPU: 11893.5, 0.00897923/step Wall: 11893.5, 0.00897923/step, 18.7404 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42486500 1862.4822 10393.3605 6908.6302 87.1185 -67676.2727 -708.4935 0.0000 0.0000 21868.9213 -27264.2536 309.0408 -49133.1748 -27099.0682 309.9948 -368.5727 -357.2495 311562.5692 -8.4130 -7.4699 LDB: ============= START OF LOAD BALANCING ============== 11899 LDB: ============== END OF LOAD BALANCING =============== 11899 LDB: =============== DONE WITH MIGRATION ================ 11899 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11899.4 LDB: Largest compute 280 load 0.037555 is 12.4% of average load 0.302268 LDB: Average compute 0.011365 is 3.8% of average load 0.302268 LDB: TIME 11899.4 LOAD: AVG 0.302268 MAX 0.327348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11899.4 LOAD: AVG 0.302268 MAX 0.327348 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11899.4 LOAD: AVG 0.302268 MAX 0.320212 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11899.4 LDB: =============== DONE WITH MIGRATION ================ 11899.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42487000 528.975 -137.751 109.295 -137.751 326.694 10.0415 109.295 10.0415 -47.0286 GPRESSURE: 42487000 534.647 27.8015 130.277 -56.6846 441.53 152.701 262.076 -19.5733 -98.5466 PRESSAVG: 42487000 69.7903 -57.4317 -20.0973 -57.4317 -54.769 -39.4677 -20.0973 -39.4677 -8.60521 GPRESSAVG: 42487000 68.9197 -57.927 -21.6942 -56.5371 -53.5457 -38.4451 -19.39 -40.8411 -9.10009 TIMING: 42487000 CPU: 11898, 0.00897396/step Wall: 11898, 0.00897396/step, 18.7282 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42487000 1863.2026 10282.2016 6901.5356 85.4954 -67837.2942 -450.4274 0.0000 0.0000 21667.3026 -27487.9838 306.1916 -49155.2864 -27328.0155 309.4728 269.5465 292.5435 310755.3117 2.1387 2.0913 PRESSURE: 42487500 272.176 231.913 -180.669 231.913 129.688 -352.255 -180.669 -352.255 323.566 GPRESSURE: 42487500 325.372 183.401 -203.571 108.506 302.667 -274.609 28.8186 -303.739 210.02 PRESSAVG: 42487500 36.7271 33.7008 48.8778 33.7008 20.6311 23.3384 48.8778 23.3384 -5.34631 GPRESSAVG: 42487500 36.9293 35.3592 47.5678 32.5996 19.3823 24.4073 49.7355 22.6822 -5.9962 TIMING: 42487500 CPU: 11902.4, 0.00896397/step Wall: 11902.4, 0.00896397/step, 18.7061 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42487500 1832.9523 10336.6896 6853.9809 82.4687 -67828.7990 -649.1217 0.0000 0.0000 21803.7392 -27568.0898 308.1196 -49371.8291 -27396.6436 308.3870 241.8099 279.3531 310762.3498 17.3373 16.7718 PRESSURE: 42488000 90.4165 -314.541 21.0946 -314.541 -372.515 148.547 21.0946 148.547 219.19 GPRESSURE: 42488000 75.8751 -44.3804 233.713 -174.623 -208.999 -88.2874 160.171 134.035 126.455 PRESSAVG: 42488000 -11.4003 3.84203 -32.1207 3.84203 10.5221 11.1595 -32.1207 11.1595 1.78613 GPRESSAVG: 42488000 -13.2027 5.85629 -30.8763 3.97072 11.9784 10.0995 -32.403 11.2277 0.289191 TIMING: 42488000 CPU: 11906.9, 0.00892248/step Wall: 11906.9, 0.00892248/step, 18.6182 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42488000 1867.5008 10390.8751 6843.9290 86.0928 -67732.3879 -724.6068 0.0000 0.0000 21843.6642 -27424.9327 308.6838 -49268.5969 -27257.8683 309.2669 -20.9696 -2.2230 311362.1447 0.3026 -0.3117 PRESSURE: 42488500 607.381 34.7584 94.1539 34.7584 -87.8682 -17.5151 94.1539 -17.5151 -595.878 GPRESSURE: 42488500 532.032 -71.7886 160.816 -104.972 -18.0436 -36.3391 175.264 108.148 -573.632 PRESSAVG: 42488500 -0.91096 -45.3043 -2.65747 -45.3043 53.4738 40.5213 -2.65747 40.5213 10.0416 GPRESSAVG: 42488500 -2.91525 -48.4545 -3.31195 -43.5587 53.7091 39.9068 -3.64993 38.521 8.92087 TIMING: 42488500 CPU: 11911.3, 0.00887085/step Wall: 11911.3, 0.00887085/step, 18.5093 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42488500 1912.9393 10389.3798 6848.4854 88.5135 -67772.3083 -590.5095 0.0000 0.0000 21920.3103 -27203.1895 309.7670 -49123.4998 -27032.6939 309.9952 -25.4551 -19.8812 311087.4649 20.8681 19.9049 LDB: ============= START OF LOAD BALANCING ============== 11913.3 LDB: ============== END OF LOAD BALANCING =============== 11913.3 LDB: =============== DONE WITH MIGRATION ================ 11913.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11913.6 LDB: Largest compute 104 load 0.040467 is 13.4% of average load 0.301658 LDB: Average compute 0.011346 is 3.8% of average load 0.301658 LDB: TIME 11913.7 LOAD: AVG 0.301658 MAX 0.325524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11913.7 LOAD: AVG 0.301658 MAX 0.325524 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11913.7 LOAD: AVG 0.301658 MAX 0.319266 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11913.7 LDB: =============== DONE WITH MIGRATION ================ 11913.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42489000 36.0044 -85.7959 66.2293 -85.7959 -356.536 -245.22 66.2293 -245.22 382.112 GPRESSURE: 42489000 -24.3481 -15.2958 80.6247 -168.065 -217.426 -215.697 -41.8802 -117.72 328.363 PRESSAVG: 42489000 26.2426 -23.8093 29.8058 -23.8093 -15.9404 33.9906 29.8058 33.9906 0.770445 GPRESSAVG: 42489000 27.1642 -25.9676 30.207 -25.4229 -14.9211 34.2229 30.0323 31.9439 1.6866 TIMING: 42489000 CPU: 11915.8, 0.00899274/step Wall: 11915.8, 0.00899274/step, 18.7624 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42489000 1879.7715 10485.3341 6848.1541 91.8035 -67777.7242 -556.1821 0.0000 0.0000 21925.7597 -27103.0835 309.8440 -49028.8431 -26937.2580 310.6872 20.5268 28.8631 311486.8485 3.6909 4.6432 PRESSURE: 42489500 -184.991 143.531 -156.552 143.531 -142.362 -11.2115 -156.552 -11.2115 -102.527 GPRESSURE: 42489500 -193.341 379.825 -188.329 256.82 -31.6538 -18.5765 -229.842 27.8102 -199.537 PRESSAVG: 42489500 -20.8408 -55.3132 53.4867 -55.3132 -11.1241 73.0698 53.4867 73.0698 -1.63614 GPRESSAVG: 42489500 -20.3981 -55.5835 52.5167 -54.2548 -10.138 73.7922 53.1124 75.5278 -2.14108 TIMING: 42489500 CPU: 11920.3, 0.00893205/step Wall: 11920.3, 0.00893205/step, 18.6345 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42489500 1855.5710 10397.9803 6919.0440 92.2602 -68022.6082 -470.6567 0.0000 0.0000 21966.9646 -27261.4447 310.4263 -49228.4093 -27090.6931 309.8176 -143.2935 -141.5104 310588.7667 -11.2003 -10.8924 WRITING COORDINATES TO DCD FILE AT STEP 42490000 WRITING COORDINATES TO RESTART FILE AT STEP 42490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42490000 -23.5116 4.32976 -285.138 4.32976 247.977 -19.4404 -285.138 -19.4404 -13.4821 GPRESSURE: 42490000 -61.9903 87.449 -338.951 63.9307 237.738 -137.042 -433.856 255.411 112.356 PRESSAVG: 42490000 44.2524 -11.9106 -10.3647 -11.9106 -13.8913 -3.77986 -10.3647 -3.77986 -45.7113 GPRESSAVG: 42490000 45.0932 -11.2984 -10.4415 -13.2417 -15.1809 -6.02655 -12.1825 -4.88699 -46.1775 TIMING: 42490000 CPU: 11924.8, 0.00891847/step Wall: 11924.8, 0.00891847/step, 18.6049 hours remaining, 3695.937500 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: 42490000 1845.7489 10364.6924 6906.5394 87.8263 -67822.7646 -641.8126 0.0000 0.0000 21906.3384 -27353.4319 309.5695 -49259.7703 -27171.4791 309.7611 70.3277 96.0345 310908.7265 -5.1167 -5.4217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42490000 LDB: ============= START OF LOAD BALANCING ============== 11927.6 LDB: ============== END OF LOAD BALANCING =============== 11927.6 LDB: =============== DONE WITH MIGRATION ================ 11927.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11928 LDB: Largest compute 114 load 0.038923 is 12.9% of average load 0.301653 LDB: Average compute 0.011400 is 3.8% of average load 0.301653 LDB: TIME 11928 LOAD: AVG 0.301653 MAX 0.32727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11928 LOAD: AVG 0.301653 MAX 0.32727 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11928 LOAD: AVG 0.301653 MAX 0.318959 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11928 LDB: =============== DONE WITH MIGRATION ================ 11928 Info: useSync: 1 useProxySync: 0 PRESSURE: 42490500 -329.777 94.1884 -162.333 94.1884 228.458 441.657 -162.333 441.657 284.249 GPRESSURE: 42490500 -205.208 53.7834 -217.5 233.266 233.734 472.161 -286.112 394.325 201.532 PRESSAVG: 42490500 -12.0839 -18.4604 3.52103 -18.4604 43.6844 6.42694 3.52103 6.42694 2.10752 GPRESSAVG: 42490500 -12.7583 -17.5612 2.67192 -21.3657 41.2837 7.02604 4.20915 5.98422 1.4242 TIMING: 42490500 CPU: 11929.2, 0.00893192/step Wall: 11929.2, 0.00893192/step, 18.6317 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42490500 1864.6874 10198.8355 6903.1758 93.9172 -67965.9120 -575.0783 0.0000 0.0000 21832.2241 -27648.1504 308.5222 -49480.3744 -27479.1327 309.3866 60.9768 76.6859 309893.1602 11.2360 9.9832 PRESSURE: 42491000 -166.992 337.727 -8.21787 337.727 344.273 -614.612 -8.21787 -614.612 103.415 GPRESSURE: 42491000 -86.2986 93.2044 65.5437 45.8039 296.855 -588.939 -87.4718 -490.866 101.008 PRESSAVG: 42491000 7.26196 -9.82399 -27.3804 -9.82399 -31.5583 16.8174 -27.3804 16.8174 -9.08041 GPRESSAVG: 42491000 8.24764 -11.848 -26.1187 -9.5084 -31.5597 15.4173 -28.028 16.677 -9.62533 TIMING: 42491000 CPU: 11933.7, 0.00895401/step Wall: 11933.7, 0.00895401/step, 18.6766 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42491000 1784.3007 10424.5232 6937.5037 87.4874 -67532.4203 -852.7183 0.0000 0.0000 21776.2818 -27375.0417 307.7316 -49151.3235 -27200.7671 308.8241 93.5650 103.8550 310675.9217 -11.1256 -10.9791 PRESSURE: 42491500 231.867 35.7941 -198.605 35.7941 379.864 -351.125 -198.605 -351.125 699.265 GPRESSURE: 42491500 285.872 8.52747 -132.582 -18.6358 483.32 -238.243 -57.1667 -280.091 577.843 PRESSAVG: 42491500 -13.8723 -5.43064 -14.0887 -5.43064 35.8046 -43.0573 -14.0887 -43.0573 -24.5347 GPRESSAVG: 42491500 -14.1098 -4.55905 -14.1337 -5.7761 36.7168 -42.0947 -13.6835 -43.4511 -22.9307 TIMING: 42491500 CPU: 11938.2, 0.00891119/step Wall: 11938.2, 0.0089112/step, 18.586 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42491500 1845.6963 10516.1721 6892.7372 84.4271 -67986.5073 -396.5902 0.0000 0.0000 22030.7638 -27013.3011 311.3278 -49044.0649 -26846.4558 310.8769 436.9990 449.0118 311046.4005 -0.8675 -0.1079 LDB: ============= START OF LOAD BALANCING ============== 11941.9 LDB: ============== END OF LOAD BALANCING =============== 11941.9 LDB: =============== DONE WITH MIGRATION ================ 11941.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11942.2 LDB: Largest compute 2616 load 0.035410 is 11.8% of average load 0.300276 LDB: Average compute 0.011349 is 3.8% of average load 0.300276 LDB: TIME 11942.2 LOAD: AVG 0.300276 MAX 0.324124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11942.2 LOAD: AVG 0.300276 MAX 0.324124 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11942.2 LOAD: AVG 0.300276 MAX 0.318208 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11942.2 LDB: =============== DONE WITH MIGRATION ================ 11942.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42492000 151.185 -185.95 147.859 -185.95 -4.84078 -96.1381 147.859 -96.1381 278.02 GPRESSURE: 42492000 259.77 -216.831 121.149 -33.2938 -141.816 -208.053 99.3951 -98.7551 378.906 PRESSAVG: 42492000 36.924 45.1096 -11.8913 45.1096 1.98053 -29.631 -11.8913 -29.631 -11.103 GPRESSAVG: 42492000 37.646 44.3801 -11.733 45.4676 1.07372 -31.2734 -11.7043 -29.1513 -11.0382 TIMING: 42492000 CPU: 11942.6, 0.00895601/step Wall: 11942.6, 0.00895601/step, 18.6783 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42492000 1888.9743 10309.6852 6893.1819 92.5218 -67685.9346 -509.5936 0.0000 0.0000 21887.9431 -27123.2219 309.3096 -49011.1650 -26958.7420 311.6196 141.4547 165.6202 311365.6970 9.2672 9.2272 PRESSURE: 42492500 -491.232 -128.606 36.2669 -128.606 -879.31 189.786 36.2669 189.786 -314.438 GPRESSURE: 42492500 -654.646 21.6404 20.7877 -147.071 -775.207 46.34 253.442 201.477 -164.723 PRESSAVG: 42492500 -42.3872 -30.9871 5.24664 -30.9871 5.17662 31.1131 5.24664 31.1131 -13.2595 GPRESSAVG: 42492500 -43.4948 -32.3348 5.07874 -30.9105 8.41649 30.1589 3.41244 31.1661 -13.2823 TIMING: 42492500 CPU: 11947.1, 0.00894014/step Wall: 11947.1, 0.00894014/step, 18.6439 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42492500 1906.3708 10245.5396 6859.3623 89.5472 -67597.0889 -731.5116 0.0000 0.0000 21913.9861 -27313.7945 309.6776 -49227.7806 -27139.4381 310.0119 -561.6598 -531.5251 311212.3918 -16.8234 -16.1202 PRESSURE: 42493000 -169.836 -0.0206525 85.9849 -0.0206524 -143.394 -273.674 85.9849 -273.674 -662.115 GPRESSURE: 42493000 -54.1311 -56.713 -21.0504 171.404 -179.593 -210.364 128.607 -191.497 -633.394 PRESSAVG: 42493000 76.9036 -37.6179 -1.66899 -37.6179 -14.4702 23.2732 -1.66899 23.2732 -13.8912 GPRESSAVG: 42493000 76.6222 -37.837 -2.03242 -38.602 -14.0572 22.4067 -1.98121 21.6343 -14.5916 TIMING: 42493000 CPU: 11951.6, 0.00896607/step Wall: 11951.6, 0.00896607/step, 18.6968 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42493000 1858.3010 10411.6115 6847.4685 88.8582 -67768.9185 -587.0411 0.0000 0.0000 21879.8826 -27269.8378 309.1957 -49149.7204 -27106.8340 310.0032 -325.1148 -289.0392 311767.6703 16.1807 15.9912 LDB: ============= START OF LOAD BALANCING ============== 11956.2 LDB: ============== END OF LOAD BALANCING =============== 11956.2 LDB: =============== DONE WITH MIGRATION ================ 11956.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11956.6 LDB: Largest compute 107 load 0.036586 is 12.2% of average load 0.301092 LDB: Average compute 0.011383 is 3.8% of average load 0.301092 LDB: TIME 11956.6 LOAD: AVG 0.301092 MAX 0.327872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11956.6 LOAD: AVG 0.301092 MAX 0.327872 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11956.6 LOAD: AVG 0.301092 MAX 0.318779 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11956.6 LDB: =============== DONE WITH MIGRATION ================ 11956.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42493500 528.596 -179.558 -85.0172 -179.558 -18.994 -80.0262 -85.0172 -80.0262 22.5429 GPRESSURE: 42493500 494.805 -178.406 28.6425 2.90172 29.8971 -60.9563 140.393 80.292 77.4792 PRESSAVG: 42493500 63.5196 -73.8665 14.8319 -73.8665 -13.2807 1.65545 14.8319 1.65545 -8.56024 GPRESSAVG: 42493500 63.0905 -73.2626 16.4875 -74.7245 -12.1574 1.87761 14.1675 2.22615 -9.562 TIMING: 42493500 CPU: 11956.1, 0.00900407/step Wall: 11956.1, 0.00900407/step, 18.7747 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42493500 1900.0061 10322.0904 6904.6150 90.6748 -67885.7259 -598.1624 0.0000 0.0000 21884.2963 -27382.2058 309.2580 -49266.5021 -27216.2805 309.7766 177.3815 200.7271 310914.2641 13.8929 13.7904 PRESSURE: 42494000 72.9966 -226.724 -108.345 -226.724 -213.727 -424.766 -108.345 -424.766 352.514 GPRESSURE: 42494000 155.942 -30.8677 -89.2253 -225.444 -267.754 -164.464 -173.916 -553.195 378.058 PRESSAVG: 42494000 44.5764 -39.1107 -42.8242 -39.1107 -33.1145 15.8422 -42.8242 15.8422 9.44731 GPRESSAVG: 42494000 44.7666 -39.1602 -42.8911 -38.2185 -32.6263 15.7582 -41.8003 14.4118 9.54545 TIMING: 42494000 CPU: 11960.5, 0.00889501/step Wall: 11960.5, 0.00889501/step, 18.5461 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42494000 1836.0433 10357.1385 6866.4791 91.5907 -67730.9175 -694.0521 0.0000 0.0000 22078.3691 -27195.3489 312.0006 -49273.7180 -27013.8850 309.4056 70.5943 88.7487 311436.3350 6.9698 7.2286 PRESSURE: 42494500 -278.851 150.628 6.51269 150.628 434.682 -139.695 6.51269 -139.695 201.811 GPRESSURE: 42494500 -163.695 243.452 39.2606 156.235 430.634 -160.268 63.4466 -90.9298 116.505 PRESSAVG: 42494500 34.0382 -31.3167 -48.5865 -31.3167 -16.5716 47.6321 -48.5865 47.6321 9.44941 GPRESSAVG: 42494500 33.6794 -30.1333 -48.1264 -31.4043 -18.1683 47.473 -47.9128 47.014 9.697 TIMING: 42494500 CPU: 11965, 0.00888361/step Wall: 11965, 0.00888361/step, 18.5211 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42494500 1913.6512 10398.3548 6815.9516 73.1428 -68079.9578 -448.2244 0.0000 0.0000 22021.7991 -27305.2827 311.2012 -49327.0818 -27133.6351 310.4466 119.2143 127.8149 311031.0848 8.9720 8.4027 LDB: ============= START OF LOAD BALANCING ============== 11970.5 LDB: ============== END OF LOAD BALANCING =============== 11970.5 LDB: =============== DONE WITH MIGRATION ================ 11970.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11970.9 LDB: Largest compute 107 load 0.038605 is 12.8% of average load 0.300459 LDB: Average compute 0.011348 is 3.8% of average load 0.300459 LDB: TIME 11970.9 LOAD: AVG 0.300459 MAX 0.324862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11970.9 LOAD: AVG 0.300459 MAX 0.324862 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11970.9 LOAD: AVG 0.300459 MAX 0.318441 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11970.9 LDB: =============== DONE WITH MIGRATION ================ 11970.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42495000 WRITING COORDINATES TO RESTART FILE AT STEP 42495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42495000 -136.348 -299.283 -128.828 -299.283 483.584 148.809 -128.828 148.809 319.012 GPRESSURE: 42495000 -197.07 -428.109 -229.997 -353.161 675.331 100.4 -183.56 72.2395 198.405 PRESSAVG: 42495000 30.825 -29.4581 -43.756 -29.4581 47.9666 29.6078 -43.756 29.6078 -18.7332 GPRESSAVG: 42495000 31.2951 -28.5851 -45.4258 -27.4584 50.9957 28.8032 -42.4146 31.3967 -19.0781 TIMING: 42495000 CPU: 11969.5, 0.00898169/step Wall: 11969.5, 0.00898169/step, 18.7243 hours remaining, 3695.937500 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: 42495000 1892.3701 10480.6710 6849.3836 84.3823 -67844.3817 -467.9940 0.0000 0.0000 21896.5376 -27109.0311 309.4310 -49005.5687 -26945.9138 310.8494 222.0825 225.5553 310616.4715 20.0195 21.0709 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42495000 PRESSURE: 42495500 548.698 207.854 -389.605 207.854 -28.9264 203.043 -389.605 203.043 -349.459 GPRESSURE: 42495500 470.127 179.307 -477.769 414.09 -73.0161 90.8378 -481.404 335.445 -182.42 PRESSAVG: 42495500 -5.16586 -61.8765 -5.99371 -61.8765 85.4579 23.6032 -5.99371 23.6032 4.32515 GPRESSAVG: 42495500 -5.23742 -61.6314 -8.74643 -63.1818 85.7858 23.8175 -6.80701 24.0259 4.14594 TIMING: 42495500 CPU: 11974, 0.00895606/step Wall: 11974, 0.00895606/step, 18.6697 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42495500 1854.2691 10292.3041 6928.1601 86.0828 -67659.6996 -591.7616 0.0000 0.0000 22027.5360 -27063.1091 311.2822 -49090.6451 -26883.5664 311.4511 56.7707 71.5637 310913.6790 28.2057 28.2314 PRESSURE: 42496000 151.434 -73.6033 -218.336 -73.6033 -70.8116 180.559 -218.336 180.559 -151.017 GPRESSURE: 42496000 142.064 45.9141 -315.943 -117.952 -100.778 178.39 -158.781 94.706 -50.1547 PRESSAVG: 42496000 -1.20684 -21.4311 -70.8739 -21.4311 60.4076 83.1459 -70.8739 83.1459 -21.4481 GPRESSAVG: 42496000 -2.08326 -23.6771 -71.1834 -21.1911 60.5409 85.7041 -69.7633 81.6924 -19.4825 TIMING: 42496000 CPU: 11978.4, 0.00890892/step Wall: 11978.4, 0.00890892/step, 18.5702 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42496000 1865.4707 10398.0305 6873.4849 96.4094 -67736.2237 -623.7454 0.0000 0.0000 22043.0858 -27083.4877 311.5020 -49126.5735 -26907.1196 310.9643 -23.4649 -2.9565 311065.2892 12.5842 12.9917 PRESSURE: 42496500 -246.641 70.3213 -385.887 70.3213 443.207 161.37 -385.887 161.37 -147.87 GPRESSURE: 42496500 -88.2387 52.8788 -342.551 -62.596 480.517 -32.5427 -327.711 -29.8654 -245.917 PRESSAVG: 42496500 -7.12589 7.64709 -28.5123 7.64709 7.6642 39.069 -28.5123 39.069 18.5167 GPRESSAVG: 42496500 -7.28064 8.27112 -29.1682 8.21215 8.01951 40.9367 -30.1823 38.3887 19.7708 TIMING: 42496500 CPU: 11982.9, 0.00891115/step Wall: 11982.9, 0.00891115/step, 18.5736 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42496500 1855.8124 10299.4863 6877.1740 75.7014 -67803.3915 -596.9089 0.0000 0.0000 21837.5880 -27454.5383 308.5980 -49292.1263 -27274.9572 308.9270 16.2320 48.7870 310423.8830 6.3517 6.8366 LDB: ============= START OF LOAD BALANCING ============== 11984.8 LDB: ============== END OF LOAD BALANCING =============== 11984.8 LDB: =============== DONE WITH MIGRATION ================ 11984.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11985.2 LDB: Largest compute 104 load 0.041368 is 13.8% of average load 0.300268 LDB: Average compute 0.011374 is 3.8% of average load 0.300268 LDB: TIME 11985.2 LOAD: AVG 0.300268 MAX 0.324349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11985.2 LOAD: AVG 0.300268 MAX 0.324349 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11985.2 LOAD: AVG 0.300268 MAX 0.318019 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11985.2 LDB: =============== DONE WITH MIGRATION ================ 11985.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42497000 -222.269 -328.779 -228.814 -328.779 149.523 458.309 -228.814 458.309 -1.59449 GPRESSURE: 42497000 -235.5 -150.362 -183.779 -309.841 152.98 362.098 -75.8874 521.517 127.324 PRESSAVG: 42497000 2.0742 -57.4409 5.05231 -57.4409 37.5956 -6.61656 5.05231 -6.61656 -11.4019 GPRESSAVG: 42497000 1.27421 -58.5752 7.48397 -56.5782 39.5237 -5.20993 4.99305 -9.87523 -10.0091 TIMING: 42497000 CPU: 11987.3, 0.00895463/step Wall: 11987.3, 0.00895463/step, 18.6629 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42497000 1891.4171 10378.8260 6907.5478 75.5193 -67972.7257 -463.2843 0.0000 0.0000 21973.5424 -27209.1574 310.5192 -49182.6998 -27038.8977 309.0251 -24.7800 14.9348 309950.5140 9.4226 10.2630 PRESSURE: 42497500 -386.015 42.386 65.4063 42.386 -221.499 -49.6203 65.4063 -49.6203 -459.682 GPRESSURE: 42497500 -370.355 18.3088 197.943 -182.861 -242.843 -51.8405 -69.7077 177.542 -452.453 PRESSAVG: 42497500 -25.9553 -27.1978 86.4617 -27.1978 -12.6647 -14.9507 86.4617 -14.9507 27.0768 GPRESSAVG: 42497500 -27.9294 -27.2797 88.5266 -28.2925 -12.5839 -16.4244 88.113 -11.6226 26.2841 TIMING: 42497500 CPU: 11991.8, 0.00893369/step Wall: 11991.8, 0.00893369/step, 18.6181 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42497500 1822.2008 10179.6617 6868.7088 81.2174 -67593.9255 -846.4389 0.0000 0.0000 21920.8114 -27567.7643 309.7741 -49488.5757 -27385.8452 309.3113 -355.7320 -355.2169 311877.6142 -3.8477 -4.7430 PRESSURE: 42498000 -490.387 172.755 3.85083 172.755 -263.959 39.2466 3.85083 39.2466 -104.933 GPRESSURE: 42498000 -570.308 378.644 15.071 164.096 -78.1297 136.377 -38.4815 217.141 -124.682 PRESSAVG: 42498000 -33.2888 4.99162 65.5269 4.99162 -12.4327 48.4744 65.5269 48.4744 32.006 GPRESSAVG: 42498000 -33.3603 3.79935 64.9831 2.19725 -12.6482 49.1888 64.4081 48.3056 31.4931 TIMING: 42498000 CPU: 11996.3, 0.00895023/step Wall: 11996.3, 0.00895023/step, 18.6513 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42498000 1854.0890 10318.5102 6876.0037 73.5965 -67428.9032 -892.5966 0.0000 0.0000 21713.1059 -27486.1945 306.8389 -49199.3004 -27318.1995 308.1847 -286.4265 -257.7067 311134.4047 -4.5718 -4.8384 LDB: ============= START OF LOAD BALANCING ============== 11999.1 LDB: ============== END OF LOAD BALANCING =============== 11999.1 LDB: =============== DONE WITH MIGRATION ================ 11999.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 11999.5 LDB: Largest compute 107 load 0.037086 is 12.3% of average load 0.301395 LDB: Average compute 0.011329 is 3.8% of average load 0.301395 LDB: TIME 11999.5 LOAD: AVG 0.301395 MAX 0.326132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 11999.5 LOAD: AVG 0.301395 MAX 0.326132 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 11999.5 LOAD: AVG 0.301395 MAX 0.318788 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 11999.5 LDB: =============== DONE WITH MIGRATION ================ 11999.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42498500 56.0546 568.707 196.75 568.707 50.9762 -10.0786 196.75 -10.0786 953.832 GPRESSURE: 42498500 1.80845 534.925 214.361 617.222 113.868 -49.8226 283.086 -48.6609 973.098 PRESSAVG: 42498500 60.3109 -2.65855 56.5524 -2.65855 -66.4384 -40.7833 56.5524 -40.7833 23.6092 GPRESSAVG: 42498500 59.3419 -1.98644 55.0682 -1.8939 -65.3017 -39.4593 56.8658 -43.2251 24.5498 TIMING: 42498500 CPU: 12000.7, 0.00893231/step Wall: 12000.7, 0.00893231/step, 18.6127 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42498500 1827.4109 10249.9029 6860.1357 89.7836 -67866.2503 -582.7535 0.0000 0.0000 21997.8566 -27423.9141 310.8628 -49421.7707 -27247.7671 309.1830 353.6211 362.9249 311409.1967 5.8272 6.1967 PRESSURE: 42499000 405.48 -43.3904 167.758 -43.3904 917.646 -36.8094 167.758 -36.8094 -108.759 GPRESSURE: 42499000 499.166 -153.514 152.449 80.142 698.577 -77.7022 -69.8271 44.2247 -2.80362 PRESSAVG: 42499000 -42.2178 -50.5441 17.2547 -50.5441 31.6196 60.736 17.2547 60.736 -16.9113 GPRESSAVG: 42499000 -41.0057 -51.7802 16.7957 -50.2704 32.959 61.6092 15.6595 58.9631 -15.1485 TIMING: 42499000 CPU: 12005.2, 0.00896227/step Wall: 12005.2, 0.00896227/step, 18.6739 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42499000 1865.8079 10405.7512 6838.8084 92.2957 -67865.4370 -578.8005 0.0000 0.0000 21868.4566 -27373.1176 309.0342 -49241.5742 -27208.1368 309.6305 404.7888 398.3132 310320.1975 -9.1698 -7.7317 PRESSURE: 42499500 83.7269 -468.853 -45.2274 -468.853 -25.6897 346.408 -45.2274 346.408 -355.086 GPRESSURE: 42499500 9.49251 -425.701 -161.215 -513.631 -44.0163 283.772 -10.18 112.776 -212.876 PRESSAVG: 42499500 -1.54377 -34.1542 -8.44817 -34.1542 38.7803 -11.3782 -8.44817 -11.3782 12.1004 GPRESSAVG: 42499500 -3.47899 -32.4173 -7.42624 -35.7313 39.0664 -13.6469 -8.08439 -8.73528 12.0664 TIMING: 42499500 CPU: 12009.7, 0.00898004/step Wall: 12009.7, 0.00898004/step, 18.7097 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42499500 1894.1339 10371.9422 6812.2292 71.7314 -67806.5875 -726.8258 0.0000 0.0000 21977.4672 -27405.9094 310.5747 -49383.3767 -27231.4476 309.6575 -99.0162 -82.4666 310463.8257 16.4456 15.8846 LDB: ============= START OF LOAD BALANCING ============== 12013.5 LDB: ============== END OF LOAD BALANCING =============== 12013.5 LDB: =============== DONE WITH MIGRATION ================ 12013.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12013.8 LDB: Largest compute 114 load 0.037442 is 12.3% of average load 0.303268 LDB: Average compute 0.011370 is 3.7% of average load 0.303268 LDB: TIME 12013.8 LOAD: AVG 0.303268 MAX 0.325201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12013.8 LOAD: AVG 0.303268 MAX 0.325201 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12013.8 LOAD: AVG 0.303268 MAX 0.321436 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12013.8 LDB: =============== DONE WITH MIGRATION ================ 12013.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42500000 WRITING COORDINATES TO RESTART FILE AT STEP 42500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42500000 120.234 -252.644 -210.951 -252.644 57.1473 -414.144 -210.951 -414.144 192.8 GPRESSURE: 42500000 79.3083 -225.154 -368.454 -168.308 216.475 -538.997 -335.524 -261.924 130.351 PRESSAVG: 42500000 -50.0681 -11.0589 -8.92528 -11.0589 107.513 -1.78887 -8.92528 -1.78887 -6.24046 GPRESSAVG: 42500000 -49.8359 -11.7746 -11.0865 -8.79471 107.37 -1.07842 -11.2791 -1.42507 -7.41441 TIMING: 42500000 CPU: 12014.2, 0.00898004/step Wall: 12014.2, 0.00898004/step, 18.7084 hours remaining, 3695.937500 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: 42500000 1906.7093 10394.2793 6819.7575 84.6951 -68145.0611 -429.7194 0.0000 0.0000 21885.5728 -27483.7664 309.2761 -49369.3392 -27319.5784 309.6801 123.3939 142.0446 310362.3237 17.0682 16.7064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42500000 PRESSURE: 42500500 -374.35 50.8319 7.9391 50.8319 37.9967 -391.342 7.9391 -391.342 487.728 GPRESSURE: 42500500 -405.517 61.6894 -15.6856 64.6462 282.632 -158.661 168.739 -365.582 336.118 PRESSAVG: 42500500 -56.0788 -14.6269 -44.1826 -14.6269 -13.5633 -45.2957 -44.1826 -45.2957 -9.48171 GPRESSAVG: 42500500 -54.0309 -15.8171 -43.3417 -16.243 -13.7164 -43.8767 -42.929 -44.4667 -8.95252 TIMING: 42500500 CPU: 12018.7, 0.00900071/step Wall: 12018.7, 0.00900071/step, 18.7502 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42500500 1828.2670 10322.7338 6780.9781 77.2021 -67809.0576 -652.3288 0.0000 0.0000 21909.7710 -27542.4343 309.6180 -49452.2053 -27375.6880 309.8603 50.4582 71.0781 311191.7430 -26.3746 -25.5666 PRESSURE: 42501000 -890.991 -73.6131 319.086 -73.6131 -114.358 293.945 319.086 293.945 -25.0226 GPRESSURE: 42501000 -801.878 -269.803 207.635 -96.0466 -85.2714 271.474 458.62 310.65 -123.072 PRESSAVG: 42501000 -49.2994 56.6226 32.6134 56.6226 54.8169 -35.3612 32.6134 -35.3612 15.7927 GPRESSAVG: 42501000 -46.9316 55.6137 30.6056 56.2871 53.7261 -34.9088 32.3359 -35.4661 17.7796 TIMING: 42501000 CPU: 12023.2, 0.00897927/step Wall: 12023.2, 0.00897927/step, 18.7043 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42501000 1873.7904 10308.6755 6846.5609 72.1496 -67514.6666 -868.5863 0.0000 0.0000 21875.3377 -27406.7388 309.1314 -49282.0766 -27232.1988 308.9961 -343.4575 -336.7405 310949.4440 7.1034 8.1914 LDB: ============= START OF LOAD BALANCING ============== 12027.8 LDB: ============== END OF LOAD BALANCING =============== 12027.8 LDB: =============== DONE WITH MIGRATION ================ 12027.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12028.2 LDB: Largest compute 104 load 0.038223 is 12.7% of average load 0.300027 LDB: Average compute 0.011334 is 3.8% of average load 0.300027 LDB: TIME 12028.2 LOAD: AVG 0.300027 MAX 0.334689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12028.2 LOAD: AVG 0.300027 MAX 0.334689 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12028.2 LOAD: AVG 0.300027 MAX 0.31796 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12028.2 LDB: =============== DONE WITH MIGRATION ================ 12028.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42501500 -133.589 628.224 -136.163 628.224 181.115 486.116 -136.163 486.116 -360.851 GPRESSURE: 42501500 -251.416 487.084 25.5681 653.097 236.268 655.629 -47.206 331.452 -178.824 PRESSAVG: 42501500 -45.3441 9.33531 -11.5976 9.33531 -20.0619 -8.98703 -11.5976 -8.98703 40.7768 GPRESSAVG: 42501500 -45.4733 9.47715 -9.28726 10.9113 -20.7793 -8.39156 -10.724 -9.04956 40.4992 TIMING: 42501500 CPU: 12027.7, 0.00905483/step Wall: 12027.7, 0.00905483/step, 18.8604 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42501500 1874.7924 10398.4993 6769.1585 82.9916 -67738.8812 -625.4488 0.0000 0.0000 21999.2983 -27239.5898 310.8832 -49238.8881 -27067.5099 309.7152 -104.4417 -64.6575 311381.7916 -8.2097 -8.5845 PRESSURE: 42502000 178.701 -73.373 -107.74 -73.373 302.568 115.848 -107.74 115.848 240.719 GPRESSURE: 42502000 281.693 -249.736 -51.7956 11.704 326.343 79.1018 -126.039 78.7239 134.385 PRESSAVG: 42502000 49.5118 25.2005 30.1076 25.2005 -22.6452 47.7285 30.1076 47.7285 -18.8022 GPRESSAVG: 42502000 47.8432 25.8346 29.8445 24.0369 -25.5938 46.7924 30.0907 45.7022 -17.9258 TIMING: 42502000 CPU: 12032.2, 0.00896919/step Wall: 12032.2, 0.00896919/step, 18.6808 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42502000 1843.2621 10393.5103 6797.0523 87.4251 -67887.5398 -458.4986 0.0000 0.0000 21941.3302 -27283.4584 310.0640 -49224.7886 -27106.4064 310.3641 240.6627 247.4737 311972.1562 2.6881 1.4412 PRESSURE: 42502500 424.323 -218.391 -17.0834 -218.391 469.039 -211.668 -17.0834 -211.668 122.78 GPRESSURE: 42502500 482.895 -198.573 36.5243 -158.149 340.107 -111.402 127.087 -164.679 212.972 PRESSAVG: 42502500 -24.5806 -5.10318 -29.7 -5.10318 -7.21374 -52.3991 -29.7 -52.3991 23.6753 GPRESSAVG: 42502500 -25.862 -4.96174 -29.3312 -7.12683 -8.16637 -52.1133 -30.1814 -49.7526 25.1715 TIMING: 42502500 CPU: 12036.7, 0.00900962/step Wall: 12036.7, 0.00900961/step, 18.7638 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42502500 1890.5829 10154.5027 6858.8340 81.3240 -67831.5782 -436.4180 0.0000 0.0000 22017.8779 -27264.8747 311.1457 -49282.7526 -27087.6480 309.3245 338.7138 345.3244 311296.8790 -2.7064 -2.9523 LDB: ============= START OF LOAD BALANCING ============== 12042.2 LDB: ============== END OF LOAD BALANCING =============== 12042.2 LDB: =============== DONE WITH MIGRATION ================ 12042.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12042.6 LDB: Largest compute 104 load 0.036680 is 12.2% of average load 0.301048 LDB: Average compute 0.011358 is 3.8% of average load 0.301048 LDB: TIME 12042.6 LOAD: AVG 0.301048 MAX 0.32425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12042.6 LOAD: AVG 0.301048 MAX 0.32425 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12042.6 LOAD: AVG 0.301048 MAX 0.318773 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12042.6 LDB: =============== DONE WITH MIGRATION ================ 12042.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42503000 -63.9945 63.6819 406.982 63.6819 -679.681 11.6214 406.982 11.6214 3.54324 GPRESSURE: 42503000 -30.6653 36.7996 226.949 47.4776 -443.385 65.6635 460.786 -32.9474 -207.606 PRESSAVG: 42503000 -14.1296 -71.6875 36.1506 -71.6875 2.44936 -69.4198 36.1506 -69.4198 2.23567 GPRESSAVG: 42503000 -12.894 -72.7903 35.3625 -75.1826 0.696635 -71.3916 36.9443 -69.2643 0.351881 TIMING: 42503000 CPU: 12041.2, 0.0089991/step Wall: 12041.2, 0.0089991/step, 18.7406 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42503000 1840.1178 10469.0010 6865.3725 80.3080 -67823.7523 -594.7546 0.0000 0.0000 21699.5068 -27464.2010 306.6467 -49163.7077 -27293.1586 309.7248 -246.7108 -227.2189 310997.2652 -3.1482 -3.9485 PRESSURE: 42503500 -170.93 630.586 74.3258 630.586 -72.0033 23.9949 74.3258 23.9949 433.311 GPRESSURE: 42503500 -108.75 572.748 -0.926274 425.503 36.85 56.6235 247.935 120.331 294.009 PRESSAVG: 42503500 2.05649 1.29543 2.57372 1.29543 22.16 -78.2969 2.57372 -78.2969 4.4678 GPRESSAVG: 42503500 2.19495 2.52086 2.04758 1.6133 21.3091 -79.9024 1.33452 -78.0233 4.11907 TIMING: 42503500 CPU: 12045.7, 0.00901329/step Wall: 12045.7, 0.00901329/step, 18.7689 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42503500 1873.7499 10414.4674 6863.0889 89.8006 -68033.3440 -560.6892 0.0000 0.0000 21951.1510 -27401.7754 310.2028 -49352.9264 -27222.9174 309.8052 63.4593 74.0364 310139.2512 9.5614 9.2077 PRESSURE: 42504000 487.098 26.4529 -354.242 26.4529 171.956 -262.4 -354.242 -262.4 -539.437 GPRESSURE: 42504000 678.504 77.74 -516.89 -15.982 82.5395 -221.616 -220.027 -133.581 -607.374 PRESSAVG: 42504000 -10.968 0.423043 -50.1216 0.423043 73.701 20.0965 -50.1216 20.0965 -15.4646 GPRESSAVG: 42504000 -11.1129 1.30231 -49.58 1.66046 72.8986 19.7934 -51.1101 20.6126 -15.9826 TIMING: 42504000 CPU: 12050.2, 0.00894709/step Wall: 12050.2, 0.00894709/step, 18.6298 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42504000 1824.2013 10349.6127 6840.8471 87.7552 -67898.0576 -490.7625 0.0000 0.0000 21951.0589 -27335.3448 310.2015 -49286.4037 -27161.9932 310.2349 39.8723 51.2232 310890.2144 15.7561 15.2677 PRESSURE: 42504500 947.985 -78.5835 389.246 -78.5835 318.415 17.77 389.246 17.77 299.68 GPRESSURE: 42504500 917.002 8.72892 335.92 -123.785 329.17 -152.406 345.482 211.955 336.698 PRESSAVG: 42504500 5.55022 -15.2795 -10.1871 -15.2795 45.2052 21.7938 -10.1871 21.7938 -15.4097 GPRESSAVG: 42504500 5.13281 -16.0865 -9.87383 -14.6828 46.3411 21.0168 -11.6035 22.3208 -14.8618 TIMING: 42504500 CPU: 12054.6, 0.00885684/step Wall: 12054.6, 0.00885684/step, 18.4407 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42504500 1869.1926 10323.6123 6850.7085 90.1904 -67900.4145 -459.7690 0.0000 0.0000 21968.2505 -27258.2291 310.4444 -49226.4796 -27087.4163 309.2833 522.0268 527.6232 311311.5090 11.7819 12.2040 LDB: ============= START OF LOAD BALANCING ============== 12056.6 LDB: ============== END OF LOAD BALANCING =============== 12056.6 LDB: =============== DONE WITH MIGRATION ================ 12056.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12056.9 LDB: Largest compute 280 load 0.037691 is 12.5% of average load 0.300588 LDB: Average compute 0.011334 is 3.8% of average load 0.300588 LDB: TIME 12056.9 LOAD: AVG 0.300588 MAX 0.327339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12056.9 LOAD: AVG 0.300588 MAX 0.327339 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12056.9 LOAD: AVG 0.300588 MAX 0.317963 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12056.9 LDB: =============== DONE WITH MIGRATION ================ 12056.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42505000 WRITING COORDINATES TO RESTART FILE AT STEP 42505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42505000 -144.918 -419.319 183.186 -419.319 252.641 125.633 183.186 125.633 25.8263 GPRESSURE: 42505000 -105.746 -241.037 241.488 -428.084 264.732 126.56 -21.5972 13.9094 92.29 PRESSAVG: 42505000 24.2383 -70.6025 -20.374 -70.6025 -60.2829 -9.53652 -20.374 -9.53652 -19.9539 GPRESSAVG: 42505000 25.1366 -71.5124 -21.5315 -70.7011 -61.0966 -8.32757 -19.1247 -11.3852 -20.0387 TIMING: 42505000 CPU: 12059.1, 0.00900246/step Wall: 12059.1, 0.00900246/step, 18.7426 hours remaining, 3695.937500 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: 42505000 1851.0596 10321.8739 6922.2293 81.6747 -67788.1113 -561.3563 0.0000 0.0000 22023.9317 -27148.6983 311.2313 -49172.6300 -26973.3513 310.9080 44.5167 83.7587 311687.5446 -18.6661 -18.6663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42505000 PRESSURE: 42505500 859.086 -203.995 243.056 -203.995 162.116 68.2806 243.056 68.2806 148.643 GPRESSURE: 42505500 815.268 -60.4857 201.979 -230.505 330.46 124.722 136.181 149.53 113.184 PRESSAVG: 42505500 -99.6693 -38.2475 -50.7739 -38.2475 63.0751 5.04692 -50.7739 5.04692 19.5006 GPRESSAVG: 42505500 -98.4111 -37.6033 -51.4896 -36.686 62.9233 4.33027 -50.7616 4.673 18.2013 TIMING: 42505500 CPU: 12063.6, 0.00900364/step Wall: 12063.6, 0.00900364/step, 18.7438 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42505500 1796.8096 10421.7149 6846.0054 92.2679 -67734.2760 -572.2138 0.0000 0.0000 22026.8866 -27122.8054 311.2731 -49149.6920 -26958.9366 310.6527 389.9481 419.6370 310069.2551 -5.6978 -5.7622 PRESSURE: 42506000 -226.911 -101.876 -26.4401 -101.876 275.035 -38.7588 -26.4401 -38.7588 -293.039 GPRESSURE: 42506000 -126.804 35.5798 33.2029 148.997 306.683 45.2358 -97.3917 76.456 -278.411 PRESSAVG: 42506000 8.84225 -57.2894 28.5288 -57.2894 48.5978 -22.6708 28.5288 -22.6708 -7.08236 GPRESSAVG: 42506000 8.28539 -59.3956 27.8744 -58.9119 48.5012 -23.0557 28.4972 -23.5345 -6.54691 TIMING: 42506000 CPU: 12068.1, 0.00895507/step Wall: 12068.1, 0.00895507/step, 18.6415 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42506000 1861.3049 10358.1620 6892.5497 88.0980 -67524.8752 -712.0199 0.0000 0.0000 22193.9403 -26842.8401 313.6338 -49036.7804 -26673.2420 311.7164 -81.6383 -32.8439 310369.6669 16.7859 16.7465 LDB: ============= START OF LOAD BALANCING ============== 12070.9 LDB: ============== END OF LOAD BALANCING =============== 12070.9 LDB: =============== DONE WITH MIGRATION ================ 12070.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12071.3 LDB: Largest compute 280 load 0.038648 is 12.8% of average load 0.301560 LDB: Average compute 0.011370 is 3.8% of average load 0.301560 LDB: TIME 12071.3 LOAD: AVG 0.30156 MAX 0.337561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12071.3 LOAD: AVG 0.30156 MAX 0.337561 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12071.3 LOAD: AVG 0.30156 MAX 0.319618 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12071.3 LDB: =============== DONE WITH MIGRATION ================ 12071.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42506500 -0.274823 -289.505 -6.93162 -289.505 789.125 115.978 -6.93162 115.978 204.463 GPRESSURE: 42506500 127.905 -170.568 -176.323 -143.462 736.815 70.0598 163.14 -69.1482 152.507 PRESSAVG: 42506500 -96.0598 -69.2186 0.88187 -69.2186 143.791 57.8934 0.88187 57.8934 15.7722 GPRESSAVG: 42506500 -94.0109 -69.8667 1.06115 -69.0597 141.977 57.2567 0.0652072 59.256 15.6369 TIMING: 42506500 CPU: 12072.6, 0.00905141/step Wall: 12072.6, 0.00905141/step, 18.8408 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42506500 1787.2856 10200.5211 6893.4989 86.7060 -67839.7218 -483.4979 0.0000 0.0000 22184.8651 -27170.3430 313.5055 -49355.2080 -26994.4214 311.7704 331.1042 339.0758 310747.9900 21.1677 21.2012 PRESSURE: 42507000 182.183 69.2264 -86.1264 69.2264 -50.1933 -56.5439 -86.1264 -56.5439 171.186 GPRESSURE: 42507000 262.423 60.3502 -137.739 65.9569 6.49211 -45.2181 67.6874 -115.431 58.2951 PRESSAVG: 42507000 -84.4227 -79.3966 34.6589 -79.3966 36.3657 20.8096 34.6589 20.8096 -7.78662 GPRESSAVG: 42507000 -84.6119 -79.7604 34.618 -80.3443 35.8259 21.3903 32.8986 19.5992 -8.21329 TIMING: 42507000 CPU: 12077.1, 0.00901342/step Wall: 12077.1, 0.00901342/step, 18.7604 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42507000 1850.2633 10362.2365 6826.9835 80.5934 -67457.1312 -613.6927 0.0000 0.0000 21998.7826 -26951.9647 310.8759 -48950.7474 -26782.1786 310.8539 101.0586 109.0702 312421.0488 -18.6145 -18.9998 PRESSURE: 42507500 -149.107 -63.66 -97.401 -63.66 100.465 -9.91988 -97.401 -9.91988 701.481 GPRESSURE: 42507500 1.72487 27.0627 108.14 -68.2259 179.784 -72.019 -112.988 49.2837 578.06 PRESSAVG: 42507500 86.4016 0.480485 20.908 0.480485 -27.9845 -74.3729 20.908 -74.3729 3.90517 GPRESSAVG: 42507500 85.7745 2.12175 21.3814 -0.0175495 -27.554 -73.246 20.7598 -72.6228 2.85945 TIMING: 42507500 CPU: 12081.6, 0.00898573/step Wall: 12081.6, 0.00898573/step, 18.7016 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42507500 1796.1050 10279.7766 6892.0275 96.8611 -67740.0606 -550.8948 0.0000 0.0000 22044.2489 -27181.9362 311.5184 -49226.1852 -27010.6553 311.0175 217.6132 253.1898 311205.6525 20.7741 20.3600 LDB: ============= START OF LOAD BALANCING ============== 12085.4 LDB: ============== END OF LOAD BALANCING =============== 12085.4 LDB: =============== DONE WITH MIGRATION ================ 12085.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12085.7 LDB: Largest compute 280 load 0.038507 is 12.8% of average load 0.301156 LDB: Average compute 0.011372 is 3.8% of average load 0.301156 LDB: TIME 12085.7 LOAD: AVG 0.301156 MAX 0.32502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12085.8 LOAD: AVG 0.301156 MAX 0.32502 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12085.8 LOAD: AVG 0.301156 MAX 0.319078 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12085.8 LDB: =============== DONE WITH MIGRATION ================ 12085.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42508000 62.8948 -227.027 62.3164 -227.027 214.26 255.059 62.3164 255.059 830.547 GPRESSURE: 42508000 152.706 -428.356 123.393 -313.217 343.133 141.203 127.308 368.11 683.069 PRESSAVG: 42508000 -98.2142 -7.20047 -59.3007 -7.20047 93.7862 -28.9852 -59.3007 -28.9852 3.70039 GPRESSAVG: 42508000 -99.7088 -7.42709 -61.7728 -7.53591 92.3858 -28.1737 -59.7054 -26.6606 4.38913 TIMING: 42508000 CPU: 12086.1, 0.00902843/step Wall: 12086.1, 0.00902843/step, 18.7892 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42508000 1840.1367 10454.4544 6904.4610 84.8574 -68138.8377 -346.1784 0.0000 0.0000 21970.2135 -27230.8930 310.4722 -49201.1066 -27062.2709 310.4395 369.2339 392.9694 310995.9204 -0.2425 -0.9780 PRESSURE: 42508500 108.534 401.838 -453.26 401.838 402.888 -462.106 -453.26 -462.106 22.9912 GPRESSURE: 42508500 182.619 271.211 -368.31 203.368 249.803 -337.836 -264.633 -407.54 130.254 PRESSAVG: 42508500 -77.6351 23.9305 -5.86766 23.9305 56.3467 -2.13591 -5.86766 -2.13591 -9.35043 GPRESSAVG: 42508500 -76.56 24.8851 -5.06674 24.514 54.5487 -1.99237 -4.79641 -4.81394 -9.41161 TIMING: 42508500 CPU: 12090.6, 0.00900942/step Wall: 12090.6, 0.00900942/step, 18.7483 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42508500 1900.1814 10361.3549 6893.7426 75.8775 -68007.6549 -459.1523 0.0000 0.0000 22118.3225 -27117.3283 312.5652 -49235.6508 -26945.9422 311.4513 178.1379 187.5584 310745.5522 -10.2130 -10.4743 PRESSURE: 42509000 289.747 -251.937 -65.881 -251.937 177.146 167.872 -65.881 167.872 406.653 GPRESSURE: 42509000 322.646 -45.3043 79.7055 -205.034 263.782 159.731 17.5257 387.229 307.891 PRESSAVG: 42509000 23.8038 -74.3903 -71.141 -74.3903 12.8338 -79.663 -71.141 -79.663 33.203 GPRESSAVG: 42509000 24.6531 -75.1704 -71.7991 -71.7285 14.9226 -80.0871 -70.754 -78.3996 31.9283 TIMING: 42509000 CPU: 12095.2, 0.00911633/step Wall: 12095.2, 0.00911633/step, 18.9696 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42509000 1854.8662 10366.9316 6813.2877 72.7305 -67935.9067 -420.8921 0.0000 0.0000 22063.2023 -27185.7806 311.7863 -49248.9829 -27008.0380 310.1388 291.1820 298.1063 311680.5384 23.2802 23.8347 LDB: ============= START OF LOAD BALANCING ============== 12099.8 LDB: ============== END OF LOAD BALANCING =============== 12099.8 LDB: =============== DONE WITH MIGRATION ================ 12099.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12100.2 LDB: Largest compute 2528 load 0.038264 is 12.8% of average load 0.299333 LDB: Average compute 0.011296 is 3.8% of average load 0.299333 LDB: TIME 12100.2 LOAD: AVG 0.299333 MAX 0.32693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12100.2 LOAD: AVG 0.299333 MAX 0.32693 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12100.2 LOAD: AVG 0.299333 MAX 0.317079 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12100.2 LDB: =============== DONE WITH MIGRATION ================ 12100.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42509500 -744.064 -53.8526 36.9089 -53.8526 -263.5 348.111 36.9089 348.111 -440.179 GPRESSURE: 42509500 -804.623 -109.143 215.019 83.1786 -210.88 141.738 210.079 430.339 -417.431 PRESSAVG: 42509500 -17.7812 -39.0068 -16.4133 -39.0068 24.5205 -30.797 -16.4133 -30.797 15.5554 GPRESSAVG: 42509500 -17.7059 -39.3718 -15.2062 -39.8986 23.1525 -32.3723 -15.8657 -29.94 15.9979 TIMING: 42509500 CPU: 12099.7, 0.00900609/step Wall: 12099.7, 0.00900609/step, 18.7389 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42509500 1893.7359 10403.9709 6884.8192 91.5788 -67591.8012 -826.6611 0.0000 0.0000 22068.9650 -27075.3925 311.8677 -49144.3575 -26904.4826 310.6610 -482.5809 -477.6447 311202.2947 7.4316 7.1481 WRITING COORDINATES TO DCD FILE AT STEP 42510000 WRITING COORDINATES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42510000 -357.341 -351.632 374.293 -351.632 219.808 66.1622 374.293 66.1622 -560.075 GPRESSURE: 42510000 -156.835 -298.212 264.308 -248.126 138.975 4.65299 340.574 71.4786 -564.401 PRESSAVG: 42510000 -65.7381 -7.42976 26.6387 -7.42976 51.0082 -30.1981 26.6387 -30.1981 -36.3314 GPRESSAVG: 42510000 -65.6292 -4.72721 25.7868 -6.65621 52.3187 -29.4097 27.8484 -30.5225 -36.358 TIMING: 42510000 CPU: 12104.2, 0.00906181/step Wall: 12104.2, 0.00906182/step, 18.8536 hours remaining, 3695.937500 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: 42510000 1893.0724 10175.0689 6888.4705 85.0345 -67490.3344 -636.3170 0.0000 0.0000 22053.3767 -27031.6284 311.6474 -49085.0051 -26870.4571 310.8529 -232.5359 -194.0872 311601.0011 -17.0205 -16.5562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42510000 PRESSURE: 42510500 389.654 -355.532 143.122 -355.532 1346 -190.755 143.122 -190.755 -256.183 GPRESSURE: 42510500 339.616 -357.138 58.7772 -153.862 1395.62 -383.878 24.102 -212.206 -227.276 PRESSAVG: 42510500 -69.1716 55.2849 -55.3788 55.2849 37.4561 -25.023 -55.3788 -25.023 2.14586 GPRESSAVG: 42510500 -68.0452 54.1375 -53.5635 55.1252 36.9293 -26.6054 -55.5773 -24.5561 1.82419 TIMING: 42510500 CPU: 12108.7, 0.00896546/step Wall: 12108.7, 0.00896545/step, 18.6519 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42510500 1866.4185 10327.4007 6872.0075 94.8237 -67806.7004 -508.4997 0.0000 0.0000 21848.1433 -27306.4063 308.7471 -49154.5496 -27138.2239 309.4074 493.1561 502.6523 310405.0599 -9.8566 -9.7639 LDB: ============= START OF LOAD BALANCING ============== 12114.3 LDB: ============== END OF LOAD BALANCING =============== 12114.3 LDB: =============== DONE WITH MIGRATION ================ 12114.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12114.6 LDB: Largest compute 2528 load 0.036355 is 12.1% of average load 0.299940 LDB: Average compute 0.011363 is 3.8% of average load 0.299940 LDB: TIME 12114.6 LOAD: AVG 0.29994 MAX 0.334747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12114.6 LOAD: AVG 0.29994 MAX 0.334747 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12114.6 LOAD: AVG 0.29994 MAX 0.317407 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12114.6 LDB: =============== DONE WITH MIGRATION ================ 12114.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42511000 674.455 -111.249 170.99 -111.249 409.24 -387.358 170.99 -387.358 -163.604 GPRESSURE: 42511000 544.524 -87.2256 295.836 -211.465 379.427 -278.672 253.041 -420.175 94.4987 PRESSAVG: 42511000 -20.4476 -21.6998 -103.115 -21.6998 2.62974 -28.838 -103.115 -28.838 -0.189554 GPRESSAVG: 42511000 -20.519 -18.0776 -103.007 -23.499 2.94682 -27.7234 -101.747 -27.6997 1.22676 TIMING: 42511000 CPU: 12113.2, 0.00899118/step Wall: 12113.2, 0.00899118/step, 18.7042 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42511000 1822.7869 10459.6998 6856.1600 94.1216 -68066.3839 -448.9825 0.0000 0.0000 22017.9967 -27264.6016 311.1474 -49282.5983 -27103.4738 309.4923 306.6968 339.4833 310088.2957 -6.0025 -5.4485 PRESSURE: 42511500 10.1834 308.497 1.24127 308.497 437.5 -129.398 1.24127 -129.398 250.83 GPRESSURE: 42511500 -8.42762 495.171 -45.3102 51.9348 570.655 -308.517 8.07248 57.9533 202.94 PRESSAVG: 42511500 13.9447 -32.4981 5.56695 -32.4981 61.8458 -34.8356 5.56695 -34.8356 -28.2568 GPRESSAVG: 42511500 15.6964 -34.2766 6.13435 -34.5193 59.8244 -36.1065 5.93791 -34.0003 -27.2717 TIMING: 42511500 CPU: 12117.7, 0.00891552/step Wall: 12117.7, 0.00891552/step, 18.5455 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42511500 1849.7217 10279.7700 6851.4771 92.4497 -67623.1660 -746.7288 0.0000 0.0000 21909.8735 -27386.6027 309.6195 -49296.4762 -27206.1560 309.3086 232.8376 255.0561 310153.8204 15.8446 16.0830 PRESSURE: 42512000 -90.8734 -265.572 282.668 -265.572 115.353 58.8321 282.668 58.8321 661.041 GPRESSURE: 42512000 -128.284 -315.922 237.974 -145.444 275.953 15.8935 23.9215 61.6051 582.596 PRESSAVG: 42512000 -65.5977 5.42978 -1.11149 5.42978 69.643 -37.2736 -1.11149 -37.2736 -42.3956 GPRESSAVG: 42512000 -65.8038 3.6347 0.00777594 10.0125 70.104 -37.5331 -1.80074 -38.362 -41.1671 TIMING: 42512000 CPU: 12122.2, 0.00895759/step Wall: 12122.2, 0.00895759/step, 18.6318 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42512000 1900.2548 10372.0733 6840.3354 72.4552 -68011.2797 -402.1817 0.0000 0.0000 22042.0788 -27186.2639 311.4877 -49228.3427 -27009.9142 309.4302 228.5070 243.4214 309940.0176 -12.7834 -12.2890 PRESSURE: 42512500 -161.825 -151.305 -448.082 -151.305 -505.606 -164.235 -448.082 -164.235 -275.003 GPRESSURE: 42512500 -92.7131 -452.954 -483.177 -39.2039 -516.222 -7.03723 -363.194 -294.306 -274.23 PRESSAVG: 42512500 -10.2706 -23.3679 -16.2857 -23.3679 17.4975 2.97649 -16.2857 2.97649 -1.77989 GPRESSAVG: 42512500 -10.5033 -23.1355 -16.7253 -25.9274 17.6948 3.08629 -15.3326 5.55319 -1.09941 TIMING: 42512500 CPU: 12126.6, 0.00888384/step Wall: 12126.6, 0.00888384/step, 18.4771 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42512500 1804.4375 10355.5132 6833.2264 87.4518 -67714.0267 -627.4831 0.0000 0.0000 22028.1523 -27232.7286 311.2909 -49260.8809 -27067.0883 310.5526 -314.1445 -294.3882 311411.8380 1.8157 2.0307 LDB: ============= START OF LOAD BALANCING ============== 12128.5 LDB: ============== END OF LOAD BALANCING =============== 12128.5 LDB: =============== DONE WITH MIGRATION ================ 12128.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12128.9 LDB: Largest compute 280 load 0.037051 is 12.3% of average load 0.301879 LDB: Average compute 0.011342 is 3.8% of average load 0.301879 LDB: TIME 12128.9 LOAD: AVG 0.301879 MAX 0.329372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12128.9 LOAD: AVG 0.301879 MAX 0.329372 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12128.9 LOAD: AVG 0.301879 MAX 0.319129 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12128.9 LDB: =============== DONE WITH MIGRATION ================ 12128.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42513000 52.1139 -108.916 -89.5107 -108.916 -337.523 195.63 -89.5107 195.63 -46.6022 GPRESSURE: 42513000 144.358 -250.867 -35.3669 -151.77 -253.498 168.053 -14.8163 351.401 -113.895 PRESSAVG: 42513000 -48.4135 -38.2692 -78.7097 -38.2692 35.2496 35.6977 -78.7097 35.6977 -13.5343 GPRESSAVG: 42513000 -48.5522 -36.6817 -76.9542 -41.3535 36.1065 34.505 -79.6795 34.6779 -13.2597 TIMING: 42513000 CPU: 12131.1, 0.00893515/step Wall: 12131.1, 0.00893515/step, 18.5826 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42513000 1895.7085 10384.1896 6821.2781 78.0155 -67837.5166 -614.0575 0.0000 0.0000 21890.1952 -27382.1871 309.3414 -49272.3823 -27212.0238 309.1311 -110.6706 -74.3449 309747.2045 -8.8994 -8.5685 PRESSURE: 42513500 804.408 -130.724 -321.378 -130.724 523.611 -69.6366 -321.378 -69.6366 41.8583 GPRESSURE: 42513500 783.464 -230.02 -206.73 48.2092 517.477 -18.8611 -346.849 -6.3915 144.347 PRESSAVG: 42513500 -9.70887 2.51044 -57.7765 2.51044 25.5802 -19.2794 -57.7765 -19.2794 41.5419 GPRESSAVG: 42513500 -12.1733 3.07259 -60.6428 2.61831 24.7345 -18.344 -56.4707 -18.2801 42.5756 TIMING: 42513500 CPU: 12135.5, 0.00890904/step Wall: 12135.5, 0.00890904/step, 18.5271 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42513500 1878.5107 10429.4680 6821.9231 78.4392 -67774.9086 -538.1991 0.0000 0.0000 22020.3412 -27084.4256 311.1806 -49104.7668 -26920.2647 311.0639 456.6257 481.7626 309255.6683 19.1378 18.3789 PRESSURE: 42514000 -208.136 -61.2521 357.656 -61.2521 -445.136 -265.632 357.656 -265.632 -474.782 GPRESSURE: 42514000 -178.543 45.0584 378.739 -270.919 -365.852 -303.878 188.259 -246.682 -568.147 PRESSAVG: 42514000 68.498 3.98159 -16.6468 3.98159 -4.10113 -15.1042 -16.6468 -15.1042 34.6815 GPRESSAVG: 42514000 69.1877 3.99051 -17.0821 2.75648 -2.58903 -17.382 -18.6558 -14.3634 34.1853 TIMING: 42514000 CPU: 12140, 0.00893105/step Wall: 12140, 0.00893105/step, 18.5716 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42514000 1843.5598 10405.7166 6817.4974 75.4098 -67752.5416 -676.5449 0.0000 0.0000 22052.6698 -27234.2330 311.6374 -49286.9029 -27056.6725 311.0087 -376.0177 -370.8473 310390.6511 33.0261 33.5947 LDB: ============= START OF LOAD BALANCING ============== 12142.8 LDB: ============== END OF LOAD BALANCING =============== 12142.8 LDB: =============== DONE WITH MIGRATION ================ 12142.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12143.2 LDB: Largest compute 2946 load 0.037602 is 12.5% of average load 0.300218 LDB: Average compute 0.011366 is 3.8% of average load 0.300218 LDB: TIME 12143.2 LOAD: AVG 0.300218 MAX 0.323113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12143.2 LOAD: AVG 0.300218 MAX 0.323113 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12143.2 LOAD: AVG 0.300218 MAX 0.317468 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12143.2 LDB: =============== DONE WITH MIGRATION ================ 12143.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42514500 -571.176 -74.8604 -102.228 -74.8604 -668.172 -248.994 -102.228 -248.994 -355.731 GPRESSURE: 42514500 -431.764 -63.3938 -85.4492 -36.4985 -741.425 -394.386 -221.592 -93.5304 -342.965 PRESSAVG: 42514500 45.6844 -42.3357 -59.9333 -42.3357 11.7428 10.7052 -59.9333 10.7052 30.8509 GPRESSAVG: 42514500 46.8442 -42.3366 -59.6379 -44.3517 12.1493 9.90528 -59.7713 9.8687 31.1449 TIMING: 42514500 CPU: 12144.4, 0.00891208/step Wall: 12144.4, 0.00891208/step, 18.5309 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42514500 1821.2850 10387.5736 6858.9179 83.6953 -67440.4243 -824.4407 0.0000 0.0000 21917.2578 -27196.1354 309.7238 -49113.3932 -27025.0960 310.1367 -531.6929 -505.3847 312635.9691 29.4260 30.0461 WRITING COORDINATES TO DCD FILE AT STEP 42515000 WRITING COORDINATES TO RESTART FILE AT STEP 42515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42515000 -142.389 35.2745 17.796 35.2745 29.9052 -431.94 17.796 -431.94 -97.8795 GPRESSURE: 42515000 -59.4718 35.074 -48.5988 -7.22939 85.3186 -342.111 -31.6935 -287.387 -218.057 PRESSAVG: 42515000 -3.72003 1.95942 -21.5801 1.95942 9.50888 16.0255 -21.5801 16.0255 29.2185 GPRESSAVG: 42515000 -2.62881 2.05729 -19.4196 0.281712 11.3412 17.0004 -22.7012 16.4139 27.5964 TIMING: 42515000 CPU: 12148.9, 0.00891433/step Wall: 12148.9, 0.00891433/step, 18.5344 hours remaining, 3695.937500 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: 42515000 1912.4280 10304.2328 6779.3192 92.1024 -67515.9443 -752.4904 0.0000 0.0000 22079.0124 -27101.3398 312.0097 -49180.3522 -26929.9240 310.9204 -70.1212 -64.0702 311460.6941 11.6691 12.1029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42515000 PRESSURE: 42515500 -244.958 -274.371 531.677 -274.371 -606.346 466.638 531.677 466.638 -0.843506 GPRESSURE: 42515500 -21.9379 -125.44 517.354 -355.056 -706.203 359.26 453.262 460.202 -51.1842 PRESSAVG: 42515500 -23.0372 6.91897 -32.554 6.91897 21.7645 33.144 -32.554 33.144 11.3054 GPRESSAVG: 42515500 -21.7212 6.19463 -32.9308 5.93229 20.0292 33.5586 -34.3008 35.2525 11.9317 TIMING: 42515500 CPU: 12153.4, 0.00899134/step Wall: 12153.4, 0.00899134/step, 18.6932 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42515500 1826.1120 10457.8232 6817.3976 78.0889 -67664.9555 -617.2230 0.0000 0.0000 21939.2831 -27163.4738 310.0351 -49102.7569 -26994.5714 310.5596 -284.0492 -259.7750 311720.8792 3.3442 3.4132 LDB: ============= START OF LOAD BALANCING ============== 12157.1 LDB: ============== END OF LOAD BALANCING =============== 12157.1 LDB: =============== DONE WITH MIGRATION ================ 12157.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12157.5 LDB: Largest compute 280 load 0.034760 is 11.6% of average load 0.300184 LDB: Average compute 0.011363 is 3.8% of average load 0.300184 LDB: TIME 12157.5 LOAD: AVG 0.300184 MAX 0.328606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12157.5 LOAD: AVG 0.300184 MAX 0.328606 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12157.5 LOAD: AVG 0.300184 MAX 0.31809 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12157.5 LDB: =============== DONE WITH MIGRATION ================ 12157.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42516000 20.2566 -198.383 -108.609 -198.383 -97.4753 -90.1948 -108.609 -90.1948 357.106 GPRESSURE: 42516000 -243.849 -130.452 -159.574 -175.864 201.103 -210.147 -202.938 91.1012 352.239 PRESSAVG: 42516000 -98.8786 -25.2359 -16.8692 -25.2359 65.3594 -21.2376 -16.8692 -21.2376 11.4346 GPRESSAVG: 42516000 -100.332 -26.0793 -18.5945 -23.0175 66.7975 -21.1399 -16.124 -22.0295 12.7369 TIMING: 42516000 CPU: 12157.9, 0.00897129/step Wall: 12157.9, 0.00897129/step, 18.6503 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42516000 1875.0139 10329.0505 6792.4602 77.5742 -67481.7069 -763.5974 0.0000 0.0000 21936.2593 -27234.9462 309.9924 -49171.2055 -27067.1649 310.3391 93.2956 103.1643 310722.0887 -7.3615 -6.9325 PRESSURE: 42516500 1.04918 239.873 18.5377 239.873 294.011 211.311 18.5377 211.311 -476.284 GPRESSURE: 42516500 -34.0551 46.0481 135.123 247.275 258.983 270.9 95.8806 241.564 -358.012 PRESSAVG: 42516500 -96.3967 1.93918 30.3815 1.93918 19.9823 74.6582 30.3815 74.6582 0.473335 GPRESSAVG: 42516500 -95.1699 3.26538 30.6546 0.785362 19.6768 73.5516 28.9336 76.5122 1.94496 TIMING: 42516500 CPU: 12162.4, 0.00896365/step Wall: 12162.4, 0.00896365/step, 18.6332 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42516500 1861.1964 10410.0305 6823.5866 83.5075 -68024.8750 -526.5449 0.0000 0.0000 21869.9228 -27503.1762 309.0549 -49373.0990 -27330.0528 309.1825 -60.4078 -44.3614 310377.4908 -25.3137 -24.5160 PRESSURE: 42517000 -51.3197 -236.018 146.601 -236.018 -350.696 336.71 146.601 336.71 -51.7599 GPRESSURE: 42517000 -89.8006 -236.229 116.031 -6.4727 -335.942 374.932 197.652 251.88 -39.624 PRESSAVG: 42517000 -25.9606 50.3596 19.0644 50.3596 20.3588 -55.659 19.0644 -55.659 -21.5663 GPRESSAVG: 42517000 -25.3886 50.3159 19.1926 50.5204 21.228 -53.9144 19.3973 -55.4869 -22.1083 TIMING: 42517000 CPU: 12166.9, 0.00900639/step Wall: 12166.9, 0.00900639/step, 18.7208 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42517000 1893.8626 10505.5779 6797.5776 87.6380 -67777.8352 -641.8442 0.0000 0.0000 21859.2091 -27275.8140 308.9035 -49135.0231 -27114.6676 309.4753 -151.2584 -155.1223 309991.8095 -9.0560 -8.7563 LDB: ============= START OF LOAD BALANCING ============== 12171.5 LDB: ============== END OF LOAD BALANCING =============== 12171.5 LDB: =============== DONE WITH MIGRATION ================ 12171.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12171.9 LDB: Largest compute 2501 load 0.036307 is 12.1% of average load 0.301101 LDB: Average compute 0.011372 is 3.8% of average load 0.301101 LDB: TIME 12171.9 LOAD: AVG 0.301101 MAX 0.32108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12171.9 LOAD: AVG 0.301101 MAX 0.32108 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12171.9 LOAD: AVG 0.301101 MAX 0.31891 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12171.9 LDB: =============== DONE WITH MIGRATION ================ 12171.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42517500 -264.869 239.239 -30.5702 239.239 -101.729 -313.731 -30.5702 -313.731 306.952 GPRESSURE: 42517500 -177.308 104.896 -118.412 162.376 -130.96 -258.9 -58.2182 -320.079 263.854 PRESSAVG: 42517500 -13.3387 -42.1098 -75.8384 -42.1098 21.8442 -67.3739 -75.8384 -67.3739 -17.5456 GPRESSAVG: 42517500 -13.2155 -42.7204 -74.5777 -42.2416 23.7131 -66.1091 -74.694 -68.0491 -17.4469 TIMING: 42517500 CPU: 12171.4, 0.00903962/step Wall: 12171.4, 0.00903962/step, 18.7886 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42517500 1908.3146 10366.0700 6843.1670 85.5038 -67579.8124 -737.1625 0.0000 0.0000 21884.5119 -27229.4074 309.2611 -49113.9194 -27065.5040 309.8755 -19.8819 -14.8047 311418.8585 -3.0134 -2.3164 PRESSURE: 42518000 -316.658 32.3412 -322.207 32.3412 -765.794 -62.9569 -322.207 -62.9569 -395.469 GPRESSURE: 42518000 -200.008 -3.80671 -402.756 -70.8785 -826.904 -151.955 -213.236 -188.063 -476.006 PRESSAVG: 42518000 -3.57542 11.7181 7.92683 11.7181 30.9309 -76.6988 7.92683 -76.6988 8.06081 GPRESSAVG: 42518000 -3.95508 10.4911 7.64051 11.6164 30.6629 -76.1606 6.55572 -78.399 7.15279 TIMING: 42518000 CPU: 12175.8, 0.00889664/step Wall: 12175.8, 0.00889665/step, 18.4902 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42518000 1824.4412 10247.8320 6828.7731 84.0899 -67717.1178 -627.7046 0.0000 0.0000 22184.4820 -27175.2042 313.5001 -49359.6863 -26999.9155 311.2144 -492.6404 -500.9726 311185.1671 11.8054 11.2869 PRESSURE: 42518500 340.443 -236.089 385.554 -236.089 96.2951 58.6929 385.554 58.6929 164.28 GPRESSURE: 42518500 391.555 -177.148 378.4 -30.5283 143.224 33.3045 446.759 -45.5126 214.429 PRESSAVG: 42518500 25.7009 -2.40225 6.59599 -2.40225 -23.3092 7.1508 6.59599 7.1508 -13.819 GPRESSAVG: 42518500 28.2728 -3.32246 6.7445 -2.18488 -25.6862 8.93566 7.66089 6.35227 -13.6132 TIMING: 42518500 CPU: 12180.3, 0.00895138/step Wall: 12180.3, 0.00895138/step, 18.6027 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42518500 1852.0690 10307.7999 6830.7414 75.7738 -67980.3639 -407.8943 0.0000 0.0000 21935.8428 -27386.0314 309.9865 -49321.8742 -27220.7856 310.2895 200.3394 249.7361 310304.9831 -3.8091 -3.6756 LDB: ============= START OF LOAD BALANCING ============== 12185.8 LDB: ============== END OF LOAD BALANCING =============== 12185.8 LDB: =============== DONE WITH MIGRATION ================ 12185.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12186.2 LDB: Largest compute 280 load 0.037025 is 12.2% of average load 0.303129 LDB: Average compute 0.011404 is 3.8% of average load 0.303129 LDB: TIME 12186.2 LOAD: AVG 0.303129 MAX 0.332217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12186.2 LOAD: AVG 0.303129 MAX 0.332217 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12186.2 LOAD: AVG 0.303129 MAX 0.32037 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12186.2 LDB: =============== DONE WITH MIGRATION ================ 12186.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42519000 296.56 -236.077 198.801 -236.077 373.812 50.0579 198.801 50.0579 75.8357 GPRESSURE: 42519000 381.29 -208.254 232.251 -136.488 394.762 -29.5569 220.63 -29.4025 58.0821 PRESSAVG: 42519000 22.6535 23.3843 -25.5187 23.3843 -35.396 -14.9017 -25.5187 -14.9017 13.4024 GPRESSAVG: 42519000 21.7459 25.0614 -26.7628 22.6584 -34.528 -17.8412 -25.3634 -16.0404 14.5484 TIMING: 42519000 CPU: 12184.8, 0.00901392/step Wall: 12184.8, 0.00901392/step, 18.7314 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42519000 1849.2916 10213.2066 6814.7775 76.8581 -68000.6035 -485.4106 0.0000 0.0000 21936.7759 -27595.1043 309.9997 -49531.8802 -27418.5534 309.2814 248.7359 278.0446 310355.7863 0.2200 0.5888 PRESSURE: 42519500 -313.233 92.5036 -51.1519 92.5036 -616.733 -159.499 -51.1519 -159.499 -699.371 GPRESSURE: 42519500 -318.202 11.6854 -40.2366 302.195 -556.002 -209.44 -182.601 -123.732 -720.354 PRESSAVG: 42519500 -8.08452 59.7132 42.3555 59.7132 12.0394 -2.55214 42.3555 -2.55214 5.34978 GPRESSAVG: 42519500 -9.23705 60.7691 43.4585 60.2956 12.0638 -2.48701 41.8824 -0.0694518 5.18926 TIMING: 42519500 CPU: 12189.3, 0.00894616/step Wall: 12189.3, 0.00894616/step, 18.5894 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42519500 1887.6697 10259.0254 6870.1202 97.6772 -67864.0988 -765.2472 0.0000 0.0000 22006.8814 -27507.9721 310.9904 -49514.8535 -27334.5150 308.7072 -543.1125 -531.5195 309873.5142 3.1015 2.6720 WRITING COORDINATES TO DCD FILE AT STEP 42520000 WRITING COORDINATES TO RESTART FILE AT STEP 42520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42520000 284.686 -279.045 -16.7358 -279.045 -987.441 -66.852 -16.7358 -66.852 224.165 GPRESSURE: 42520000 250.444 -171.402 -6.82014 -191.899 -894.202 -157.497 268.994 -108.736 130.018 PRESSAVG: 42520000 50.2312 54.1228 31.1025 54.1228 -74.7925 -13.8086 31.1025 -13.8086 -53.2707 GPRESSAVG: 42520000 50.3665 56.3237 27.4238 51.9792 -75.3984 -13.4919 33.2787 -15.0293 -52.6543 TIMING: 42520000 CPU: 12193.8, 0.00893862/step Wall: 12193.8, 0.00893862/step, 18.5725 hours remaining, 3695.937500 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: 42520000 1852.8656 10306.2308 6801.2602 74.7555 -67653.1341 -658.9938 0.0000 0.0000 21891.6350 -27385.3808 309.3617 -49277.0158 -27209.5660 308.8765 -159.5301 -171.2468 311526.4194 -25.9440 -25.8954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42520000 PRESSURE: 42520500 246.501 -203.606 24.8656 -203.606 613.56 -395.458 24.8656 -395.458 397.402 GPRESSURE: 42520500 33.7497 -183.314 241.658 9.52716 740.638 -419.827 -120.278 -138.86 470.808 PRESSAVG: 42520500 57.3101 30.6988 2.58193 30.6988 -84.1941 -50.3395 2.58193 -50.3395 40.8728 GPRESSAVG: 42520500 57.4916 29.0173 0.754148 31.5964 -83.0859 -48.8979 -0.248152 -49.6087 43.7428 TIMING: 42520500 CPU: 12198.2, 0.00889064/step Wall: 12198.2, 0.00889064/step, 18.4715 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42520500 1851.6055 10390.7543 6829.1002 83.2142 -68225.1915 -300.8914 0.0000 0.0000 22095.7613 -27275.6473 312.2464 -49371.4086 -27096.1548 310.3240 419.1545 415.0654 310635.2223 4.6629 6.0495 LDB: ============= START OF LOAD BALANCING ============== 12200.2 LDB: ============== END OF LOAD BALANCING =============== 12200.2 LDB: =============== DONE WITH MIGRATION ================ 12200.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12200.5 LDB: Largest compute 104 load 0.036760 is 12.3% of average load 0.299986 LDB: Average compute 0.011339 is 3.8% of average load 0.299986 LDB: TIME 12200.5 LOAD: AVG 0.299986 MAX 0.330582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12200.5 LOAD: AVG 0.299986 MAX 0.330582 PROXIES: TOTAL 1100 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12200.5 LOAD: AVG 0.299986 MAX 0.317801 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12200.5 LDB: =============== DONE WITH MIGRATION ================ 12200.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42521000 534.223 64.4144 -85.2135 64.4144 403.539 43.8255 -85.2135 43.8255 -315.109 GPRESSURE: 42521000 451.631 295.507 -159.873 28.8314 346.469 95.4311 -42.8087 -52.1836 -158.556 PRESSAVG: 42521000 -7.39363 78.2721 45.9611 78.2721 -58.9102 3.48907 45.9611 3.48907 2.04952 GPRESSAVG: 42521000 -7.31603 78.8732 45.4871 78.1388 -58.481 2.47747 48.281 2.17865 0.56386 TIMING: 42521000 CPU: 12202.7, 0.00902203/step Wall: 12202.7, 0.00902203/step, 18.7433 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42521000 1924.0154 10306.9880 6817.1520 89.8019 -67542.1646 -538.6587 0.0000 0.0000 21876.3374 -27066.5286 309.1456 -48942.8660 -26894.2800 311.7019 207.5513 213.1815 311956.7375 -21.4181 -21.7444 PRESSURE: 42521500 393.736 176.677 166.668 176.677 64.2464 332.555 166.668 332.555 -163.367 GPRESSURE: 42521500 320.36 128.379 51.7592 341.567 185.944 309.5 225.258 424.974 -143.147 PRESSAVG: 42521500 33.8966 -3.00406 41.8733 -3.00406 -11.8173 7.99051 41.8733 7.99051 3.54735 GPRESSAVG: 42521500 34.2372 -3.81113 42.2071 -0.356105 -14.4075 8.11222 42.5629 9.24012 2.86412 TIMING: 42521500 CPU: 12207.2, 0.00893075/step Wall: 12207.2, 0.00893075/step, 18.5524 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42521500 1858.9476 10305.1703 6881.5137 86.3734 -67779.3141 -578.6234 0.0000 0.0000 22122.7461 -27103.1864 312.6277 -49225.9325 -26932.5870 310.8494 98.2052 121.0524 311044.7418 8.5422 7.5646 PRESSURE: 42522000 34.2652 319.761 363.036 319.761 -202.983 -117.983 363.036 -117.983 490.653 GPRESSURE: 42522000 -55.3525 341.729 402.724 155.421 -154.813 -378.489 209.584 -192.949 582.991 PRESSAVG: 42522000 -41.7716 51.4158 -13.0981 51.4158 47.5593 2.97016 -13.0981 2.97016 -7.42348 GPRESSAVG: 42522000 -42.8575 50.6266 -14.2012 53.4619 48.8579 4.67617 -15.5539 2.00141 -6.46201 TIMING: 42522000 CPU: 12211.6, 0.00894334/step Wall: 12211.6, 0.00894334/step, 18.5773 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42522000 1836.0992 10314.6889 6844.1011 81.3714 -67560.7664 -641.6129 0.0000 0.0000 22069.2358 -27056.8829 311.8715 -49126.1186 -26889.9292 310.7961 107.3117 124.2752 311229.0117 -0.5453 -0.1539 LDB: ============= START OF LOAD BALANCING ============== 12214.5 LDB: ============== END OF LOAD BALANCING =============== 12214.5 LDB: =============== DONE WITH MIGRATION ================ 12214.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12214.8 LDB: Largest compute 2548 load 0.039415 is 13.1% of average load 0.301340 LDB: Average compute 0.011349 is 3.8% of average load 0.301340 LDB: TIME 12214.8 LOAD: AVG 0.30134 MAX 0.324085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12214.9 LOAD: AVG 0.30134 MAX 0.324085 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12214.9 LOAD: AVG 0.30134 MAX 0.317636 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12214.9 LDB: =============== DONE WITH MIGRATION ================ 12214.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42522500 -182.967 -156.359 -53.762 -156.359 -100.454 374.629 -53.762 374.629 -132.736 GPRESSURE: 42522500 -182.273 -172.468 14.5828 -439.826 -59.7147 447.095 -59.5578 359.395 -85.8885 PRESSAVG: 42522500 2.17714 0.292015 64.4225 0.292015 -8.83633 33.6171 64.4225 33.6171 15.0948 GPRESSAVG: 42522500 1.98241 2.52269 65.2761 -0.601217 -8.46643 32.8921 63.8854 35.4199 14.9654 TIMING: 42522500 CPU: 12216.1, 0.00896803/step Wall: 12216.1, 0.00896803/step, 18.6273 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42522500 1830.5941 10358.4914 6799.8935 82.6257 -67681.0006 -628.7926 0.0000 0.0000 22164.3289 -27073.8596 313.2153 -49238.1885 -26888.4484 310.7017 -138.7192 -109.2922 311034.0952 2.8119 2.8271 PRESSURE: 42523000 -121.973 138.075 -50.9088 138.075 -230.077 294.878 -50.9088 294.878 473.407 GPRESSURE: 42523000 -37.5553 156.464 17.0684 -96.5334 -260.372 194.855 -104.602 416.212 468.836 PRESSAVG: 42523000 18.2079 -3.95288 28.9647 -3.95288 54.9464 10.8769 28.9647 10.8769 7.71798 GPRESSAVG: 42523000 17.6727 -3.51849 29.229 -4.65895 54.5514 12.5907 27.2156 12.8175 5.76251 TIMING: 42523000 CPU: 12220.6, 0.00896335/step Wall: 12220.6, 0.00896335/step, 18.6164 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42523000 1856.8695 10458.3957 6854.5026 76.7653 -67501.9787 -697.4253 0.0000 0.0000 21943.8690 -27009.0019 310.0999 -48952.8709 -26835.4778 311.8288 40.4523 56.9697 311236.2349 26.9574 25.9956 PRESSURE: 42523500 84.8225 9.14354 124.844 9.14354 -481.34 94.1166 124.844 94.1166 -519.223 GPRESSURE: 42523500 85.6637 95.0707 40.7415 -46.2122 -343.725 66.9035 81.2777 103.893 -696.401 PRESSAVG: 42523500 28.0192 -2.24686 25.7306 -2.24686 -29.6764 37.4167 25.7306 37.4167 22.5924 GPRESSAVG: 42523500 27.9837 -2.77869 25.7641 -3.28792 -30.0946 37.116 26.3735 37.1582 22.1192 TIMING: 42523500 CPU: 12225.1, 0.0089613/step Wall: 12225.1, 0.00896129/step, 18.6109 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42523500 1916.5151 10399.6885 6886.3453 102.7618 -67635.7003 -698.1209 0.0000 0.0000 21838.5163 -27189.9942 308.6111 -49028.5105 -27019.5562 311.3103 -305.2468 -318.1540 310965.8672 6.9784 6.6694 LDB: ============= START OF LOAD BALANCING ============== 12228.8 LDB: ============== END OF LOAD BALANCING =============== 12228.8 LDB: =============== DONE WITH MIGRATION ================ 12228.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12229.2 LDB: Largest compute 100 load 0.036432 is 12.1% of average load 0.300115 LDB: Average compute 0.011330 is 3.8% of average load 0.300115 LDB: TIME 12229.2 LOAD: AVG 0.300115 MAX 0.322324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12229.2 LOAD: AVG 0.300115 MAX 0.322324 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12229.2 LOAD: AVG 0.300115 MAX 0.318082 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12229.2 LDB: =============== DONE WITH MIGRATION ================ 12229.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42524000 -428.461 -441.159 138.925 -441.159 -243.312 12.5396 138.925 12.5396 -738.499 GPRESSURE: 42524000 -659.529 -399.494 118.991 -290.142 -191.068 27.7159 95.1907 40.9853 -538.096 PRESSAVG: 42524000 42.3633 7.8049 63.4282 7.8049 -39.151 9.18132 63.4282 9.18132 -18.478 GPRESSAVG: 42524000 40.9356 8.76103 62.3062 8.60585 -40.0894 7.25081 60.7187 8.00111 -18.3829 TIMING: 42524000 CPU: 12229.6, 0.00900959/step Wall: 12229.6, 0.00900959/step, 18.7099 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42524000 1843.1204 10388.5072 6866.1525 78.4076 -67470.3886 -833.6126 0.0000 0.0000 22125.2264 -27002.5870 312.6627 -49127.8135 -26827.8595 309.9312 -470.0907 -462.8976 311290.2021 -5.0886 -5.8456 PRESSURE: 42524500 644.554 -23.4225 85.3107 -23.4225 106.293 -88.0558 85.3107 -88.0558 3.90516 GPRESSURE: 42524500 451.69 -84.8295 273.133 -199.09 219.915 40.5767 114.276 179.591 175.047 PRESSAVG: 42524500 34.7023 -20.3741 -6.68596 -20.3741 -53.8596 13.4489 -6.68596 13.4489 -29.5766 GPRESSAVG: 42524500 34.7664 -20.8185 -7.80233 -18.9574 -53.5731 12.7918 -6.82065 12.4261 -28.8649 TIMING: 42524500 CPU: 12234.1, 0.00897103/step Wall: 12234.1, 0.00897103/step, 18.6286 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42524500 1882.5915 10281.7139 6897.8244 85.5094 -67654.4986 -660.8405 0.0000 0.0000 22080.6160 -27087.0839 312.0323 -49167.7000 -26913.1267 311.1579 251.5840 282.2172 309417.1079 -16.2447 -15.8905 WRITING COORDINATES TO DCD FILE AT STEP 42525000 WRITING COORDINATES TO RESTART FILE AT STEP 42525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42525000 -463.78 -10.2614 -121.261 -10.2614 -174 93.7049 -121.261 93.7049 -4.17968 GPRESSURE: 42525000 -567.834 -80.0868 5.7295 -65.8116 -152.77 82.2566 -81.2229 139.033 143.96 PRESSAVG: 42525000 66.481 7.35135 22.3188 7.35135 -4.81006 59.2004 22.3188 59.2004 -8.31665 GPRESSAVG: 42525000 66.5578 4.13404 22.5268 8.37428 -4.98325 57.8952 23.4721 56.2801 -9.39123 TIMING: 42525000 CPU: 12238.6, 0.00909163/step Wall: 12238.6, 0.00909163/step, 18.8778 hours remaining, 3695.937500 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: 42525000 1880.1590 10343.8742 6845.5367 82.7242 -67516.4180 -656.1708 0.0000 0.0000 21810.8607 -27209.4340 308.2203 -49020.2947 -27033.1790 310.5322 -213.9866 -192.2144 311942.3022 17.7848 17.3944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42525000 LDB: ============= START OF LOAD BALANCING ============== 12243.3 LDB: ============== END OF LOAD BALANCING =============== 12243.3 LDB: =============== DONE WITH MIGRATION ================ 12243.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12243.6 LDB: Largest compute 104 load 0.037466 is 12.5% of average load 0.300655 LDB: Average compute 0.011328 is 3.8% of average load 0.300655 LDB: TIME 12243.6 LOAD: AVG 0.300655 MAX 0.33164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12243.6 LOAD: AVG 0.300655 MAX 0.33164 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12243.6 LOAD: AVG 0.300655 MAX 0.318617 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12243.6 LDB: =============== DONE WITH MIGRATION ================ 12243.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42525500 129.715 312.189 190.634 312.189 343.434 -299.612 190.634 -299.612 171.635 GPRESSURE: 42525500 46.7127 291.132 223.014 181.387 449.895 -260.134 195.051 30.4918 223.283 PRESSAVG: 42525500 -17.4155 40.8262 24.4161 40.8262 57.9662 58.0123 24.4161 58.0123 1.82677 GPRESSAVG: 42525500 -18.562 38.9243 22.7491 39.604 58.4225 56.6889 22.9777 58.7482 3.01279 TIMING: 42525500 CPU: 12243.1, 0.00902989/step Wall: 12243.1, 0.00902989/step, 18.7483 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42525500 1935.7103 10317.4959 6853.9049 83.7957 -67688.8618 -518.9840 0.0000 0.0000 21772.4601 -27244.4789 307.6776 -49016.9390 -27081.0926 310.0833 214.9281 239.9637 311455.5721 14.1258 14.2911 PRESSURE: 42526000 168.959 232.598 120.896 232.598 128.918 -377.639 120.896 -377.639 23.7708 GPRESSURE: 42526000 141.882 380.431 -129.002 109.624 338.607 -218.176 4.92415 -420.461 -92.2823 PRESSAVG: 42526000 31.0689 19.2636 36.9126 19.2636 -12.1732 105.216 36.9126 105.216 -6.6498 GPRESSAVG: 42526000 30.9204 21.5113 36.6764 20.4478 -13.1137 103.592 36.9498 105.94 -6.59794 TIMING: 42526000 CPU: 12247.6, 0.00897825/step Wall: 12247.6, 0.00897826/step, 18.6399 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42526000 1868.3206 10340.2567 6861.9598 90.7958 -67758.2284 -555.2239 0.0000 0.0000 21927.4339 -27224.6855 309.8676 -49152.1194 -27054.1027 309.4627 107.2159 129.4023 310890.6251 4.0820 3.7363 PRESSURE: 42526500 -211.439 -441.881 178.828 -441.881 598.785 -137.815 178.828 -137.815 535.489 GPRESSURE: 42526500 -130 -208.572 148.381 -412.939 430.135 93.4982 -34.7079 -133.176 680.542 PRESSAVG: 42526500 -40.9752 43.6977 -54.6308 43.6977 36.4567 40.4132 -54.6308 40.4132 33.6729 GPRESSAVG: 42526500 -40.3927 43.1444 -53.7442 43.7779 39.0667 39.2703 -54.5686 40.9752 34.1059 TIMING: 42526500 CPU: 12252.1, 0.0090211/step Wall: 12252.1, 0.0090211/step, 18.7275 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42526500 1900.5781 10411.0780 6858.4732 81.6449 -67523.2247 -634.4246 0.0000 0.0000 22015.7669 -26890.1081 311.1159 -48905.8750 -26718.0864 311.3577 307.6117 326.8922 311891.6147 9.7181 10.9266 LDB: ============= START OF LOAD BALANCING ============== 12257.7 LDB: ============== END OF LOAD BALANCING =============== 12257.7 LDB: =============== DONE WITH MIGRATION ================ 12257.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12258 LDB: Largest compute 96 load 0.035151 is 11.7% of average load 0.300289 LDB: Average compute 0.011308 is 3.8% of average load 0.300289 LDB: TIME 12258 LOAD: AVG 0.300289 MAX 0.332022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12258 LOAD: AVG 0.300289 MAX 0.332022 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12258 LOAD: AVG 0.300289 MAX 0.317665 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12258 LDB: =============== DONE WITH MIGRATION ================ 12258 Info: useSync: 1 useProxySync: 0 PRESSURE: 42527000 250.913 238.425 -70.1615 238.425 80.2148 134.93 -70.1615 134.93 -162.568 GPRESSURE: 42527000 318.804 263.908 -20.4404 72.2023 126.484 310.924 -66.4107 37.8002 -211.744 PRESSAVG: 42527000 -35.9917 40.8954 10.4458 40.8954 -6.28715 -21.7569 10.4458 -21.7569 3.9038 GPRESSAVG: 42527000 -36.6104 42.2666 11.3616 39.6413 -5.84962 -21.0104 12.4413 -22.6958 4.84662 TIMING: 42527000 CPU: 12256.6, 0.00899335/step Wall: 12256.6, 0.00899336/step, 18.6687 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42527000 1886.4399 10234.6746 6885.4852 83.9990 -67803.0268 -489.3279 0.0000 0.0000 21915.4996 -27286.2563 309.6990 -49201.7558 -27105.6359 310.5251 56.1868 77.8478 312335.2818 -12.7917 -12.5378 PRESSURE: 42527500 466.706 -392.963 171.868 -392.963 -395.352 -359.879 171.868 -359.879 -392.722 GPRESSURE: 42527500 494.706 -540.752 258.044 -554.162 -291.759 -275.979 165.498 -68.1273 -451.087 PRESSAVG: 42527500 23.5065 57.3049 37.0276 57.3049 -76.7478 45.1543 37.0276 45.1543 17.1933 GPRESSAVG: 42527500 23.4675 57.0701 37.4261 58.4966 -78.4793 43.7085 37.2179 47.1018 18.5271 TIMING: 42527500 CPU: 12261.1, 0.00895806/step Wall: 12261.1, 0.00895806/step, 18.5942 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42527500 1911.3348 10350.3643 6829.9054 80.1853 -67767.4453 -529.0121 0.0000 0.0000 22081.1542 -27043.5134 312.0399 -49124.6676 -26864.2756 310.8450 -107.1224 -82.7135 312467.3999 -12.0160 -12.1616 PRESSURE: 42528000 -200.081 82.9005 -178.827 82.9005 315.298 117.239 -178.827 117.239 377.345 GPRESSURE: 42528000 -2.07748 120.683 -192.377 39.7243 289.341 113.664 -163.912 259.046 313.132 PRESSAVG: 42528000 132.94 -11.301 -9.37786 -11.301 -44.7312 -35.6573 -9.37786 -35.6573 2.23401 GPRESSAVG: 42528000 133.046 -8.48852 -11.3142 -12.6692 -45.1494 -36.5059 -8.25428 -36.0507 3.15825 TIMING: 42528000 CPU: 12265.6, 0.00898099/step Wall: 12265.6, 0.00898099/step, 18.6405 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42528000 1916.1386 10411.7083 6842.3464 71.1664 -67506.5735 -651.6198 0.0000 0.0000 22031.9330 -26884.9005 311.3444 -48916.8335 -26710.6479 312.3177 164.1874 200.1317 310900.4032 30.1477 30.3517 PRESSURE: 42528500 365.168 -70.5944 -33.1071 -70.5944 -16.8407 -72.187 -33.1071 -72.187 373.813 GPRESSURE: 42528500 321.284 -23.3554 -8.40416 -48.3118 40.4185 -14.3164 -73.5152 -140.494 426.439 PRESSAVG: 42528500 75.4032 37.7523 -26.2689 37.7523 -109.05 -5.51475 -26.2689 -5.51475 14.1454 GPRESSAVG: 42528500 75.6749 37.6876 -26.1047 37.1357 -109.592 -4.65154 -26.6114 -7.80434 15.3419 TIMING: 42528500 CPU: 12270.1, 0.00894673/step Wall: 12270.1, 0.00894673/step, 18.5682 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42528500 1854.9725 10271.8728 6871.9789 76.6790 -68038.6922 -386.7065 0.0000 0.0000 22105.1081 -27244.7875 312.3784 -49349.8956 -27067.6379 311.1625 240.7132 262.7137 312819.5267 -6.5004 -6.1918 LDB: ============= START OF LOAD BALANCING ============== 12272 LDB: ============== END OF LOAD BALANCING =============== 12272 LDB: =============== DONE WITH MIGRATION ================ 12272 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12272.4 LDB: Largest compute 104 load 0.036552 is 12.2% of average load 0.299762 LDB: Average compute 0.011297 is 3.8% of average load 0.299762 LDB: TIME 12272.4 LOAD: AVG 0.299762 MAX 0.325921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12272.4 LOAD: AVG 0.299762 MAX 0.325921 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12272.4 LOAD: AVG 0.299762 MAX 0.31673 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12272.4 LDB: =============== DONE WITH MIGRATION ================ 12272.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42529000 432.435 114.999 193.578 114.999 -200.118 295.482 193.578 295.482 436.466 GPRESSURE: 42529000 253.801 340.798 102.554 84.5908 40.1071 229.289 318.215 72.7154 448.783 PRESSAVG: 42529000 76.5272 22.6581 -13.4605 22.6581 -27.4421 -24.3208 -13.4605 -24.3208 53.1066 GPRESSAVG: 42529000 76.8913 19.7284 -13.6856 25.7391 -26.5615 -23.6001 -12.8881 -25.4797 54.4122 TIMING: 42529000 CPU: 12274.6, 0.00894437/step Wall: 12274.6, 0.00894437/step, 18.5621 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42529000 1864.4100 10279.2337 6835.2037 85.1063 -67837.6863 -502.4839 0.0000 0.0000 21956.3311 -27319.8855 310.2760 -49276.2166 -27151.7891 309.1494 222.9279 247.5638 311485.4926 34.0639 34.9140 PRESSURE: 42529500 -120.772 -240.071 3.21452 -240.071 240.471 67.8562 3.21452 67.8562 23.2542 GPRESSURE: 42529500 -10.3192 -406.236 143.962 -240.754 148.949 -122.973 -103.135 268.441 65.7468 PRESSAVG: 42529500 37.1769 9.23424 -43.6936 9.23424 -32.2775 34.2482 -43.6936 34.2482 3.41419 GPRESSAVG: 42529500 39.971 9.72995 -44.0205 9.61115 -33.2375 36.151 -43.3029 36.9768 3.31699 TIMING: 42529500 CPU: 12279, 0.00894611/step Wall: 12279, 0.00894611/step, 18.5644 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42529500 1947.7552 10293.9071 6850.2815 77.1867 -67993.8293 -496.1575 0.0000 0.0000 22048.4608 -27272.3954 311.5779 -49320.8562 -27092.4754 310.4297 47.6509 68.1257 310548.3020 2.7712 3.3502 WRITING COORDINATES TO DCD FILE AT STEP 42530000 WRITING COORDINATES TO RESTART FILE AT STEP 42530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42530000 414.878 420.588 -348.204 420.588 -238.488 187.963 -348.204 187.963 -378.311 GPRESSURE: 42530000 271.559 482.455 -252.721 432.617 -151.474 83.6308 -292.386 260.257 -265.983 PRESSAVG: 42530000 -23.6858 -6.5659 -26.1239 -6.5659 -21.6365 18.8132 -26.1239 18.8132 -13.0074 GPRESSAVG: 42530000 -24.8855 -5.59425 -27.3372 -5.15654 -22.1086 18.8235 -27.3965 17.5845 -13.8568 TIMING: 42530000 CPU: 12283.5, 0.00899989/step Wall: 12283.5, 0.00899989/step, 18.6748 hours remaining, 3695.937500 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: 42530000 1851.1549 10335.8346 6836.3779 73.3534 -67685.0085 -603.5459 0.0000 0.0000 21897.7282 -27294.1054 309.4479 -49191.8336 -27112.6478 309.6918 -67.3071 -48.6325 311220.4104 -19.4432 -20.2836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42530000 LDB: ============= START OF LOAD BALANCING ============== 12286.4 LDB: ============== END OF LOAD BALANCING =============== 12286.4 LDB: =============== DONE WITH MIGRATION ================ 12286.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12286.7 LDB: Largest compute 104 load 0.037473 is 12.4% of average load 0.301356 LDB: Average compute 0.011376 is 3.8% of average load 0.301356 LDB: TIME 12286.8 LOAD: AVG 0.301356 MAX 0.329129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12286.8 LOAD: AVG 0.301356 MAX 0.329129 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12286.8 LOAD: AVG 0.301356 MAX 0.319357 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12286.8 LDB: =============== DONE WITH MIGRATION ================ 12286.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42530500 -74.3735 208.819 73.43 208.819 294.087 -229.562 73.43 -229.562 433.672 GPRESSURE: 42530500 -5.03479 105.869 17.9715 108.943 326.646 -337.692 71.1432 -317.703 423.36 PRESSAVG: 42530500 30.9025 -2.72368 34.0086 -2.72368 19.4222 -33.1725 34.0086 -33.1725 6.34399 GPRESSAVG: 42530500 33.1081 -3.35582 33.7333 -3.53653 19.2039 -34.0093 33.5767 -33.4081 6.63156 TIMING: 42530500 CPU: 12288, 0.00898784/step Wall: 12288, 0.00898784/step, 18.6485 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42530500 1848.2925 10259.2385 6851.8048 92.9974 -67681.7225 -769.7375 0.0000 0.0000 21877.1034 -27522.0234 309.1564 -49399.1268 -27352.7590 310.1133 217.7952 248.3237 310504.4528 18.8896 19.6479 PRESSURE: 42531000 -186.342 18.7024 92.5693 18.7024 -103.065 379.79 92.5693 379.79 -230.829 GPRESSURE: 42531000 -73.5123 -3.3357 187.231 -207.018 -119.567 401.955 -139.047 484.647 -225.197 PRESSAVG: 42531000 30.9713 0.64998 -9.86214 0.64998 -36.9516 -49.8492 -9.86214 -49.8492 -21.24 GPRESSAVG: 42531000 29.8369 1.07438 -10.4066 3.32394 -37.2137 -50.2229 -13.7254 -48.2383 -19.6341 TIMING: 42531000 CPU: 12292.5, 0.00891924/step Wall: 12292.5, 0.00891925/step, 18.505 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42531000 1879.5306 10256.8662 6821.8854 91.2947 -67721.9160 -765.7423 0.0000 0.0000 21866.3987 -27571.6828 309.0051 -49438.0814 -27391.3009 308.4455 -173.4121 -139.4255 310817.6659 -9.0734 -9.0036 PRESSURE: 42531500 -985 -386.665 -16.8318 -386.665 -32.4236 -227.358 -16.8318 -227.358 -80.8523 GPRESSURE: 42531500 -930.469 -191.586 180.38 -395.929 -109.286 -133.177 -37.4479 -54.2506 13.5921 PRESSAVG: 42531500 -33.7174 16.2594 20.3925 16.2594 32.2682 34.461 20.3925 34.461 -1.10574 GPRESSAVG: 42531500 -34.1391 16.5801 19.615 15.091 33.0086 35.2268 21.7347 33.776 -0.446791 TIMING: 42531500 CPU: 12296.9, 0.00891484/step Wall: 12296.9, 0.00891484/step, 18.4946 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42531500 1932.2274 10300.9063 6886.7594 79.6139 -67901.2648 -644.5327 0.0000 0.0000 21828.4519 -27517.8386 308.4689 -49346.2905 -27347.9618 308.7946 -366.0921 -342.0545 309715.1792 -0.8516 -0.5258 LDB: ============= START OF LOAD BALANCING ============== 12300.7 LDB: ============== END OF LOAD BALANCING =============== 12300.7 LDB: =============== DONE WITH MIGRATION ================ 12300.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12301 LDB: Largest compute 2548 load 0.036634 is 12.1% of average load 0.301854 LDB: Average compute 0.011370 is 3.8% of average load 0.301854 LDB: TIME 12301 LOAD: AVG 0.301854 MAX 0.325126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12301 LOAD: AVG 0.301854 MAX 0.325126 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12301 LOAD: AVG 0.301854 MAX 0.319767 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12301 LDB: =============== DONE WITH MIGRATION ================ 12301 Info: useSync: 1 useProxySync: 0 PRESSURE: 42532000 -386.76 325.444 -106.134 325.444 267.97 11.1563 -106.134 11.1563 1.65249 GPRESSURE: 42532000 -263.367 189.443 -155.748 345.648 186.443 53.588 -29.014 -44.0004 11.68 PRESSAVG: 42532000 -47.9561 -10.287 -43.0596 -10.287 9.92624 -2.03383 -43.0596 -2.03383 25.9848 GPRESSAVG: 42532000 -46.8763 -9.52885 -43.2233 -10.5866 10.5513 -1.15793 -42.5744 -0.835005 26.2763 TIMING: 42532000 CPU: 12301.4, 0.00892563/step Wall: 12301.4, 0.00892563/step, 18.5157 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42532000 1823.5363 10267.1079 6869.1026 90.4261 -67686.4186 -612.6849 0.0000 0.0000 21887.7454 -27361.1852 309.3068 -49248.9306 -27189.2808 309.8353 -39.0457 -21.7479 310301.8653 -4.0150 -3.3496 PRESSURE: 42532500 193.25 -114.123 -19.6615 -114.123 -675.222 281.047 -19.6615 281.047 -152.23 GPRESSURE: 42532500 10.0329 -69.0559 43.376 -159.758 -550.042 234.013 286.534 328.445 -130.794 PRESSAVG: 42532500 -30.1842 -39.1934 -3.91625 -39.1934 0.299444 15.724 -3.91625 15.724 -19.0011 GPRESSAVG: 42532500 -31.7642 -40.5138 -3.92026 -39.9986 -0.696628 15.5875 -6.23457 16.475 -18.9441 TIMING: 42532500 CPU: 12305.9, 0.00892475/step Wall: 12305.9, 0.00892475/step, 18.5127 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42532500 1869.6712 10340.5805 6866.2290 82.2487 -67757.6215 -592.1043 0.0000 0.0000 21946.6584 -27244.3380 310.1393 -49190.9964 -27077.9957 310.1183 -211.4007 -223.6012 311714.6473 -16.2953 -17.1350 PRESSURE: 42533000 180.02 -318.897 -405.673 -318.897 60.2187 291.109 -405.673 291.109 308.935 GPRESSURE: 42533000 160.556 -328.732 -600.061 -257.525 142.395 282.651 -358.189 186.863 357.022 PRESSAVG: 42533000 -2.1619 13.8049 -20.8919 13.8049 11.2827 76.68 -20.8919 76.68 -24.5144 GPRESSAVG: 42533000 -1.14653 14.327 -22.9604 14.5629 10.5596 77.5446 -20.0327 77.4826 -24.9856 TIMING: 42533000 CPU: 12310.3, 0.00891929/step Wall: 12310.3, 0.00891929/step, 18.5001 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42533000 1867.1661 10387.1499 6863.0637 75.6798 -67803.4707 -573.9353 0.0000 0.0000 21969.0657 -27215.2808 310.4560 -49184.3464 -27037.9112 311.0245 183.0581 219.9907 311182.0385 -5.1312 -5.1908 LDB: ============= START OF LOAD BALANCING ============== 12315 LDB: ============== END OF LOAD BALANCING =============== 12315 LDB: =============== DONE WITH MIGRATION ================ 12315 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12315.3 LDB: Largest compute 2548 load 0.038907 is 12.9% of average load 0.301891 LDB: Average compute 0.011394 is 3.8% of average load 0.301891 LDB: TIME 12315.3 LOAD: AVG 0.301891 MAX 0.322386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12315.3 LOAD: AVG 0.301891 MAX 0.322386 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12315.3 LOAD: AVG 0.301891 MAX 0.319625 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12315.3 LDB: =============== DONE WITH MIGRATION ================ 12315.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42533500 -10.8096 0.867209 -581.363 0.867209 243.489 154.526 -581.363 154.526 -38.7542 GPRESSURE: 42533500 -34.5119 -214.344 -355.633 98.5439 220.861 -162.341 -477.439 88.0603 107.499 PRESSAVG: 42533500 87.9623 -40.3864 1.23154 -40.3864 -72.947 18.9504 1.23154 18.9504 -22.1004 GPRESSAVG: 42533500 87.5136 -40.9808 3.04586 -41.0975 -74.0824 19.7673 -0.750894 17.6728 -20.7674 TIMING: 42533500 CPU: 12314.8, 0.00897455/step Wall: 12314.8, 0.00897455/step, 18.6135 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42533500 1909.6495 10524.1559 6824.6826 91.8710 -68125.8260 -562.5417 0.0000 0.0000 22025.6821 -27312.3264 311.2560 -49338.0085 -27149.6869 310.8397 64.6419 97.9493 310406.3770 -2.3617 -2.4454 PRESSURE: 42534000 300.062 -254.09 -82.2785 -254.09 417.877 37.9339 -82.2785 37.9339 -473.564 GPRESSURE: 42534000 228.29 -174.456 -60.884 79.7338 506.723 84.5649 -218.669 174.14 -441.699 PRESSAVG: 42534000 34.6132 5.0938 44.5716 5.0938 -7.568 11.1788 44.5716 11.1788 9.08756 GPRESSAVG: 42534000 35.888 5.19956 43.5693 6.29099 -8.08558 10.8625 44.3065 10.76 9.82107 TIMING: 42534000 CPU: 12319.2, 0.00882956/step Wall: 12319.2, 0.00882955/step, 18.3115 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42534000 1835.5323 10435.2148 6842.9068 87.4253 -67731.5421 -626.6628 0.0000 0.0000 21820.3012 -27336.8245 308.3537 -49157.1257 -27168.4336 310.2611 81.4585 97.7712 310747.2629 12.0443 12.5412 PRESSURE: 42534500 -581.751 187.125 -109.866 187.125 -141.102 42.7133 -109.866 42.7133 49.4864 GPRESSURE: 42534500 -509.891 86.688 -90.4417 229.076 -257.66 -121.431 39.4866 83.9831 108.061 PRESSAVG: 42534500 67.5799 7.60477 -13.0588 7.60477 -9.34025 46.8147 -13.0588 46.8147 9.99938 GPRESSAVG: 42534500 65.122 7.92149 -13.5812 8.53455 -8.72553 46.3284 -13.1775 45.5296 9.94805 TIMING: 42534500 CPU: 12323.7, 0.00893405/step Wall: 12323.7, 0.00893405/step, 18.527 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42534500 1834.1751 10341.0709 6786.2127 78.9944 -67941.4384 -499.6964 0.0000 0.0000 21810.4275 -27590.2541 308.2142 -49400.6816 -27417.5677 308.5279 -224.4556 -219.8299 310398.5055 22.7463 22.1148 LDB: ============= START OF LOAD BALANCING ============== 12329.2 LDB: ============== END OF LOAD BALANCING =============== 12329.2 LDB: =============== DONE WITH MIGRATION ================ 12329.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12329.6 LDB: Largest compute 90 load 0.039303 is 13.0% of average load 0.301471 LDB: Average compute 0.011364 is 3.8% of average load 0.301471 LDB: TIME 12329.6 LOAD: AVG 0.301471 MAX 0.331405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12329.6 LOAD: AVG 0.301471 MAX 0.331405 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12329.6 LOAD: AVG 0.301471 MAX 0.319185 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12329.6 LDB: =============== DONE WITH MIGRATION ================ 12329.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42535000 WRITING COORDINATES TO RESTART FILE AT STEP 42535000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42535000 689.915 -48.3962 152.334 -48.3962 -198.094 144.148 152.334 144.148 -558.993 GPRESSURE: 42535000 687.427 -87.7493 -69.5859 23.2217 -135.818 189.838 211.261 137.198 -571.347 PRESSAVG: 42535000 0.283442 -65.2651 31.7606 -65.2651 15.9491 6.04213 31.7606 6.04213 0.368636 GPRESSAVG: 42535000 0.00679848 -64.4549 31.963 -64.1811 15.9474 4.60358 30.8088 8.58214 -0.885701 TIMING: 42535000 CPU: 12328.2, 0.00896994/step Wall: 12328.2, 0.00896994/step, 18.6002 hours remaining, 3695.937500 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: 42535000 1839.2290 10322.3162 6836.4984 81.0771 -67656.7268 -719.7254 0.0000 0.0000 21998.9291 -27298.4024 310.8780 -49297.3315 -27126.9145 308.5976 -22.3906 -6.5791 309852.9981 5.5337 5.0228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42535000 WRITING VELOCITIES TO RESTART FILE AT STEP 42535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42535500 31.6481 -157.66 198.918 -157.66 -14.4756 -164.178 198.918 -164.178 -819.238 GPRESSURE: 42535500 53.3768 -22.5574 29.7639 -229.722 -1.7827 -64.4336 65.315 124.603 -750.703 PRESSAVG: 42535500 61.1542 34.7052 -7.86835 34.7052 18.1116 7.49212 -7.86835 7.49212 -1.95985 GPRESSAVG: 42535500 60.1501 33.686 -9.52757 36.6461 18.6069 9.45593 -6.52916 4.55853 -3.54211 TIMING: 42535500 CPU: 12332.7, 0.00904484/step Wall: 12332.7, 0.00904484/step, 18.7542 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42535500 1813.5959 10332.2471 6823.9182 91.6023 -67736.0895 -666.4885 0.0000 0.0000 22091.7406 -27249.4739 312.1895 -49341.2145 -27072.0262 311.3855 -267.3552 -233.0363 310802.2309 25.7687 25.0716 PRESSURE: 42536000 -48.0879 -359.149 -438.097 -359.149 -395.314 458.605 -438.097 458.605 -585.35 GPRESSURE: 42536000 13.0331 -147.156 -336.007 -313.856 -268.975 431.386 -219.731 433.187 -677.215 PRESSAVG: 42536000 -14.5599 7.33489 36.2747 7.33489 13.194 44.7696 36.2747 44.7696 -2.89452 GPRESSAVG: 42536000 -13.531 7.36938 39.2787 10.2744 14.6351 44.65 37.1169 44.5794 -2.75549 TIMING: 42536000 CPU: 12337.2, 0.00896938/step Wall: 12337.2, 0.00896938/step, 18.5965 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42536000 1812.8299 10444.2654 6851.6291 95.5505 -67723.4194 -654.0568 0.0000 0.0000 21847.3907 -27325.8107 308.7365 -49173.2014 -27157.0056 309.5984 -342.9174 -311.0524 311944.4205 -1.4202 -0.5505 PRESSURE: 42536500 430.523 -102.391 247.898 -102.391 375.174 51.3102 247.898 51.3102 -395.936 GPRESSURE: 42536500 503.366 -51.9035 307.151 3.87872 323.716 -98.2926 156.39 115.674 -341.917 PRESSAVG: 42536500 -31.2057 -45.9735 35.0403 -45.9735 -9.0983 37.4719 35.0403 37.4719 10.9852 GPRESSAVG: 42536500 -33.0768 -46.9164 34.5315 -43.2576 -8.50336 37.5838 32.635 38.271 12.5255 TIMING: 42536500 CPU: 12341.7, 0.00897431/step Wall: 12341.7, 0.00897431/step, 18.6055 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42536500 1888.9431 10309.0020 6910.0342 78.9673 -67534.7523 -661.7115 0.0000 0.0000 22030.8048 -26978.7124 311.3284 -49009.5172 -26813.7738 311.3193 136.5871 161.7217 310866.2825 -9.7729 -9.6849 LDB: ============= START OF LOAD BALANCING ============== 12343.6 LDB: ============== END OF LOAD BALANCING =============== 12343.6 LDB: =============== DONE WITH MIGRATION ================ 12343.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12344 LDB: Largest compute 2548 load 0.039056 is 13.0% of average load 0.301139 LDB: Average compute 0.011372 is 3.8% of average load 0.301139 LDB: TIME 12344 LOAD: AVG 0.301139 MAX 0.326377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12344 LOAD: AVG 0.301139 MAX 0.326377 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12344 LOAD: AVG 0.301139 MAX 0.319087 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12344 LDB: =============== DONE WITH MIGRATION ================ 12344 Info: useSync: 1 useProxySync: 0 PRESSURE: 42537000 357.086 9.09459 -93.9467 9.09459 -273.884 -52.8389 -93.9467 -52.8389 -103.096 GPRESSURE: 42537000 300.452 -122.86 -93.1009 184.471 -470.106 -91.3664 -229.109 -36.7379 171.291 PRESSAVG: 42537000 6.95763 -38.1076 29.3705 -38.1076 -44.0467 6.7151 29.3705 6.7151 22.4161 GPRESSAVG: 42537000 7.43083 -37.282 31.755 -39.6236 -42.7268 7.57427 29.1034 6.1086 21.1884 TIMING: 42537000 CPU: 12346.2, 0.00904226/step Wall: 12346.2, 0.00904226/step, 18.7451 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42537000 1898.9654 10367.2537 6861.1549 77.2677 -67815.5599 -497.3373 0.0000 0.0000 22058.0863 -27050.1691 311.7140 -49108.2554 -26886.4549 310.9386 -6.6315 0.5455 310827.5071 -4.8910 -4.7025 PRESSURE: 42537500 -252.242 -368.7 144.704 -368.7 -77.5056 348.366 144.704 348.366 322.317 GPRESSURE: 42537500 -139.853 -347.843 20.9293 -389.201 -50.9297 372.171 170.732 326.299 238.999 PRESSAVG: 42537500 47.9601 7.03697 36.3382 7.03697 -29.3768 -46.5432 36.3382 -46.5432 -1.19274 GPRESSAVG: 42537500 48.4293 9.23253 35.6852 5.89794 -30.0338 -45.9743 35.9091 -45.3258 -0.160943 TIMING: 42537500 CPU: 12350.7, 0.00900531/step Wall: 12350.7, 0.00900531/step, 18.6673 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42537500 1894.3131 10461.5763 6844.2559 76.0341 -67769.5571 -430.9330 0.0000 0.0000 21971.9441 -26952.3666 310.4966 -48924.3106 -26787.2477 311.6246 -2.4769 16.0720 310008.6488 5.7969 6.0782 PRESSURE: 42538000 9.06027 -346.407 -300.824 -346.407 -308.422 197.474 -300.824 197.474 -63.8232 GPRESSURE: 42538000 46.6275 -101.229 -455.496 -291.514 -263.152 345.273 -158.336 145.016 -109.886 PRESSAVG: 42538000 42.2506 1.34903 13.0985 1.34903 -40.8963 31.8738 13.0985 31.8738 19.9398 GPRESSAVG: 42538000 42.7002 0.709179 14.1319 2.74631 -41.1367 32.3266 11.9321 31.7204 21.0262 TIMING: 42538000 CPU: 12355.2, 0.0089609/step Wall: 12355.2, 0.0089609/step, 18.574 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42538000 1868.2069 10355.7541 6883.5128 92.3219 -67707.4525 -622.0989 0.0000 0.0000 22019.7513 -27110.0044 311.1722 -49129.7557 -26936.9638 311.4022 -121.0617 -108.8036 311388.7461 7.0980 7.5299 LDB: ============= START OF LOAD BALANCING ============== 12358 LDB: ============== END OF LOAD BALANCING =============== 12358 LDB: =============== DONE WITH MIGRATION ================ 12358 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12358.4 LDB: Largest compute 114 load 0.035715 is 11.9% of average load 0.301298 LDB: Average compute 0.011355 is 3.8% of average load 0.301298 LDB: TIME 12358.4 LOAD: AVG 0.301298 MAX 0.326594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12358.4 LOAD: AVG 0.301298 MAX 0.326594 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12358.4 LOAD: AVG 0.301298 MAX 0.319125 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12358.4 LDB: =============== DONE WITH MIGRATION ================ 12358.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42538500 7.32315 -174.438 72.3758 -174.438 -123.31 169.64 72.3758 169.64 677.559 GPRESSURE: 42538500 -49.4856 -156.449 186.116 -260.225 -52.6409 107.707 -16.4644 79.7123 722.929 PRESSAVG: 42538500 -95.0028 -45.3284 52.9999 -45.3284 74.6749 52.9394 52.9999 52.9394 -7.32806 GPRESSAVG: 42538500 -94.638 -44.3556 54.0597 -46.4811 74.136 52.8334 52.9912 52.8355 -7.44458 TIMING: 42538500 CPU: 12359.7, 0.00897364/step Wall: 12359.7, 0.00897364/step, 18.5991 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42538500 1881.9579 10348.0251 6837.7407 93.4021 -67628.9462 -675.3396 0.0000 0.0000 21944.1394 -27199.0205 310.1037 -49143.1599 -27023.5434 309.8947 187.1908 206.9342 310752.9399 -9.2187 -9.3155 PRESSURE: 42539000 -500.834 -90.6179 -62.3093 -90.6179 242.363 -124.476 -62.3093 -124.476 -585.281 GPRESSURE: 42539000 -494.036 21.5385 -222.968 29.2774 257.852 -128.533 2.97987 -291.493 -550.293 PRESSAVG: 42539000 -8.51561 -16.0394 64.407 -16.0394 22.3187 23.5172 64.407 23.5172 2.56035 GPRESSAVG: 42539000 -9.51868 -16.7569 63.8655 -16.6238 22.6078 23.0498 66.6356 23.7325 3.20818 TIMING: 42539000 CPU: 12364.2, 0.0089998/step Wall: 12364.2, 0.0089998/step, 18.6521 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42539000 1882.8188 10355.7970 6822.6926 89.4735 -67653.5257 -648.5333 0.0000 0.0000 21692.7816 -27458.4954 306.5517 -49151.2771 -27290.7091 310.2766 -281.2507 -262.1591 310108.9494 5.4545 5.4324 PRESSURE: 42539500 253.416 347.085 56.0758 347.085 -278.835 385.129 56.0758 385.129 395.183 GPRESSURE: 42539500 247.508 456.934 74.9252 63.1417 -294.845 475.91 200.29 387.744 423.558 PRESSAVG: 42539500 -41.4625 -7.64905 -45.6057 -7.64905 40.7544 -21.6811 -45.6057 -21.6811 -7.30769 GPRESSAVG: 42539500 -42.7295 -9.81485 -45.9389 -7.39913 39.8369 -24.1823 -47.7068 -20.7219 -6.47274 TIMING: 42539500 CPU: 12368.6, 0.00894727/step Wall: 12368.6, 0.00894727/step, 18.542 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42539500 1873.8233 10405.1900 6839.7469 75.1255 -67739.8531 -548.1632 0.0000 0.0000 21990.3686 -27103.7620 310.7570 -49094.1306 -26935.9495 309.9422 123.2547 125.4072 309479.8225 -2.6719 -3.1218 LDB: ============= START OF LOAD BALANCING ============== 12372.4 LDB: ============== END OF LOAD BALANCING =============== 12372.4 LDB: =============== DONE WITH MIGRATION ================ 12372.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12372.7 LDB: Largest compute 122 load 0.038244 is 12.7% of average load 0.300907 LDB: Average compute 0.011357 is 3.8% of average load 0.300907 LDB: TIME 12372.7 LOAD: AVG 0.300907 MAX 0.327547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12372.7 LOAD: AVG 0.300907 MAX 0.327547 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12372.8 LOAD: AVG 0.300907 MAX 0.318835 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12372.8 LDB: =============== DONE WITH MIGRATION ================ 12372.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42540000 WRITING COORDINATES TO RESTART FILE AT STEP 42540000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42540000 209.623 -247.611 -379.1 -247.611 83.6122 -227.067 -379.1 -227.067 107.529 GPRESSURE: 42540000 368.611 -419.207 -279.456 -250.429 78.2877 -240.261 -252.01 -160.303 8.78575 PRESSAVG: 42540000 -4.19097 11.6433 39.494 11.6433 30.5293 26.645 39.494 26.645 48.7625 GPRESSAVG: 42540000 -3.45805 9.69032 39.7863 10.2857 31.2054 27.4572 42.007 24.8465 48.7269 TIMING: 42540000 CPU: 12373.2, 0.00903847/step Wall: 12373.2, 0.00903847/step, 18.7297 hours remaining, 3695.937500 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: 42540000 1823.4188 10312.7603 6888.7710 79.0050 -67700.9552 -645.9710 0.0000 0.0000 21983.3769 -27259.5942 310.6582 -49242.9711 -27085.4601 310.0816 133.5879 151.8948 309408.2324 25.0336 25.4914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42540000 WRITING VELOCITIES TO RESTART FILE AT STEP 42540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42540500 -198.572 -79.2717 114.716 -79.2717 -189.713 -62.1779 114.716 -62.1779 -199.096 GPRESSURE: 42540500 -220.386 -36.7218 107.949 -86.5644 -133.027 -20.496 24.3917 -132.696 -168.846 PRESSAVG: 42540500 -32.5326 11.0574 -15.0216 11.0574 -4.47383 -10.1143 -15.0216 -10.1143 4.01188 GPRESSAVG: 42540500 -32.4214 9.93862 -15.8255 12.54 -5.04324 -11.5573 -15.2717 -9.93254 6.48021 TIMING: 42540500 CPU: 12377.7, 0.00899957/step Wall: 12377.7, 0.00899956/step, 18.6478 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42540500 1901.0994 10269.2867 6843.9814 78.1941 -67552.2261 -735.2573 0.0000 0.0000 21992.1742 -27202.7477 310.7825 -49194.9218 -27036.4070 309.6850 -195.7936 -174.0863 310011.7027 -10.9982 -10.3281 PRESSURE: 42541000 63.3373 275.789 -416.682 275.789 -394.823 265.478 -416.682 265.478 -749.546 GPRESSURE: 42541000 -42.5189 181.826 -573.644 200.347 -403.472 370.091 -399.088 417.129 -633.299 PRESSAVG: 42541000 15.1242 44.3245 -27.5634 44.3245 16.5744 -13.4763 -27.5634 -13.4763 -11.7454 GPRESSAVG: 42541000 15.4291 42.7227 -27.0905 42.5454 17.135 -12.0412 -27.6088 -14.6364 -13.2174 TIMING: 42541000 CPU: 12382.2, 0.00900151/step Wall: 12382.2, 0.00900152/step, 18.6506 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42541000 1912.9445 10401.3585 6883.5313 87.9735 -67612.2073 -795.3628 0.0000 0.0000 21947.5159 -27174.2464 310.1514 -49121.7623 -27009.6942 310.5859 -360.3439 -359.7634 311544.2361 6.6511 6.4489 LDB: ============= START OF LOAD BALANCING ============== 12386.8 LDB: ============== END OF LOAD BALANCING =============== 12386.8 LDB: =============== DONE WITH MIGRATION ================ 12386.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12387.2 LDB: Largest compute 130 load 0.036228 is 12.0% of average load 0.300979 LDB: Average compute 0.011341 is 3.8% of average load 0.300979 LDB: TIME 12387.2 LOAD: AVG 0.300979 MAX 0.327639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12387.2 LOAD: AVG 0.300979 MAX 0.327639 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12387.2 LOAD: AVG 0.300979 MAX 0.318235 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12387.2 LDB: =============== DONE WITH MIGRATION ================ 12387.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42541500 -193.218 -386.076 -306.355 -386.076 107.944 435.043 -306.355 435.043 -160.711 GPRESSURE: 42541500 -93.0596 -298.145 -280.193 -315.695 94.7479 505.045 -487.592 302.416 -221.457 PRESSAVG: 42541500 111.044 26.9417 -16.5573 26.9417 -76.9043 -34.4357 -16.5573 -34.4357 15.5557 GPRESSAVG: 42541500 109.99 28.9792 -18.409 28.3796 -76.6703 -34.6238 -16.5314 -36.1895 13.9596 TIMING: 42541500 CPU: 12386.7, 0.0090256/step Wall: 12386.7, 0.0090256/step, 18.6993 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42541500 1885.8281 10231.3805 6908.3760 104.3210 -67813.4552 -480.6106 0.0000 0.0000 21879.8003 -27284.3599 309.1945 -49164.1602 -27108.0263 310.5359 -81.9948 -73.2561 310478.8853 16.5652 15.7597 PRESSURE: 42542000 -31.6539 -92.9852 -89.1461 -92.9852 188.765 -31.4441 -89.1461 -31.4441 12.3041 GPRESSURE: 42542000 143.865 64.3566 -157.298 -185.344 261.599 -86.1504 -191.628 -185.041 -104.274 PRESSAVG: 42542000 19.2003 -12.3551 -70.6083 -12.3551 -66.423 18.9719 -70.6083 18.9719 -2.14058 GPRESSAVG: 42542000 18.3075 -12.9424 -69.8854 -14.6251 -64.5605 19.7479 -70.0403 18.5195 -2.18033 TIMING: 42542000 CPU: 12391.1, 0.00892889/step Wall: 12391.1, 0.00892889/step, 18.4977 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42542000 1858.2176 10304.5620 6847.2991 88.2787 -67795.6589 -718.0719 0.0000 0.0000 22127.9576 -27287.4158 312.7013 -49415.3734 -27111.6313 310.3773 56.4719 100.3968 308756.4523 -16.4544 -16.1444 PRESSURE: 42542500 -80.4526 -289.722 70.5859 -289.722 382.126 -133.745 70.5859 -133.745 -40.1363 GPRESSURE: 42542500 16.1686 -360.803 -67.5354 -304.81 474.126 -184.092 84.3854 -161.022 -196.6 PRESSAVG: 42542500 19.6544 -0.746061 39.9896 -0.746061 -59.738 58.3547 39.9896 58.3547 8.56465 GPRESSAVG: 42542500 17.3889 -1.46882 37.6119 1.78333 -60.0805 57.8219 39.9925 58.8486 8.63277 TIMING: 42542500 CPU: 12395.6, 0.00896199/step Wall: 12395.6, 0.00896199/step, 18.565 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42542500 1866.1830 10347.0250 6878.8026 84.8698 -68121.2876 -515.4088 0.0000 0.0000 22098.4599 -27361.3561 312.2845 -49459.8160 -27185.9234 310.6395 87.1790 97.8982 309581.7697 -10.5063 -11.3530 LDB: ============= START OF LOAD BALANCING ============== 12401.1 LDB: ============== END OF LOAD BALANCING =============== 12401.1 LDB: =============== DONE WITH MIGRATION ================ 12401.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12401.5 LDB: Largest compute 137 load 0.036817 is 12.2% of average load 0.300909 LDB: Average compute 0.011391 is 3.8% of average load 0.300909 LDB: TIME 12401.5 LOAD: AVG 0.300909 MAX 0.323601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12401.5 LOAD: AVG 0.300909 MAX 0.323601 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12401.5 LOAD: AVG 0.300909 MAX 0.318926 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12401.5 LDB: =============== DONE WITH MIGRATION ================ 12401.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42543000 -486.556 25.9828 114.51 25.9828 -386.877 -17.8548 114.51 -17.8548 -402.887 GPRESSURE: 42543000 -440.431 -37.5015 98.4247 -3.93334 -409.807 -70.1786 73.7778 -104.477 -405.019 PRESSAVG: 42543000 84.8637 -27.1309 -28.8171 -27.1309 -10.5049 59.0472 -28.8171 59.0472 17.6391 GPRESSAVG: 42543000 84.0689 -27.0607 -28.9669 -27.1484 -10.3656 59.8376 -28.4674 57.5268 17.7945 TIMING: 42543000 CPU: 12400.1, 0.00893165/step Wall: 12400.1, 0.00893165/step, 18.5009 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42543000 1892.5724 10475.9316 6837.3920 73.9214 -67724.8652 -827.8231 0.0000 0.0000 21798.1983 -27474.6726 308.0413 -49272.8709 -27303.2177 309.9220 -425.4402 -418.4188 309731.0776 30.6660 30.4993 PRESSURE: 42543500 189.169 246.025 174.408 246.025 40.0373 -15.1268 174.408 -15.1268 -127.581 GPRESSURE: 42543500 165.498 108.846 251.478 72.822 -37.4416 -33.7403 4.53296 -165.132 -13.4296 PRESSAVG: 42543500 56.3895 9.22103 -16.3796 9.22103 -65.7202 93.1597 -16.3796 93.1597 -33.0401 GPRESSAVG: 42543500 57.6202 9.3207 -16.2189 8.6595 -64.9081 91.7898 -13.4555 92.3936 -32.9828 TIMING: 42543500 CPU: 12404.6, 0.00898491/step Wall: 12404.6, 0.00898491/step, 18.61 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42543500 1932.0929 10443.1593 6868.1023 88.0344 -67737.2223 -828.5691 0.0000 0.0000 21619.0697 -27615.3329 305.5100 -49234.4027 -27451.1245 309.6714 33.8748 38.2088 309057.4379 -14.1236 -13.4236 PRESSURE: 42544000 7.88363 75.8751 188.75 75.8751 -315.353 246.335 188.75 246.335 -273.69 GPRESSURE: 42544000 17.1226 154.249 235.272 -7.4449 -233.327 109.165 150.884 235.866 -304.445 PRESSAVG: 42544000 39.1667 15.7931 23.9531 15.7931 -27.8791 72.6168 23.9531 72.6168 -16.7511 GPRESSAVG: 42544000 37.8678 15.5894 22.0602 15.9663 -26.562 72.3781 21.8371 73.7995 -16.5498 TIMING: 42544000 CPU: 12409, 0.00894194/step Wall: 12409, 0.00894194/step, 18.5198 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42544000 1828.6798 10307.6725 6866.2694 83.5841 -67597.7059 -741.8463 0.0000 0.0000 21754.3769 -27498.9695 307.4221 -49253.3464 -27324.4682 308.3629 -193.7200 -173.5497 310824.0619 -1.8211 -1.7480 PRESSURE: 42544500 324.835 365.89 -275.121 365.89 309.042 -358.013 -275.121 -358.013 -508.245 GPRESSURE: 42544500 134.739 255.849 -293.906 292.692 436.954 -410.04 -342.884 -310.857 -399.774 PRESSAVG: 42544500 -1.3703 -21.3692 -70.5873 -21.3692 21.0303 34.959 -70.5873 34.959 -45.0416 GPRESSAVG: 42544500 -0.0493898 -21.7224 -71.1942 -19.7938 19.7179 35.2127 -70.6328 33.148 -46.7626 TIMING: 42544500 CPU: 12413.5, 0.0089594/step Wall: 12413.5, 0.00895941/step, 18.5547 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42544500 1890.0454 10286.8776 6868.1359 71.9267 -67702.5157 -752.3623 0.0000 0.0000 21796.9009 -27540.9915 308.0230 -49337.8924 -27374.2719 309.2113 41.8771 57.3065 308898.9622 -8.4605 -9.0314 LDB: ============= START OF LOAD BALANCING ============== 12415.5 LDB: ============== END OF LOAD BALANCING =============== 12415.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12415.5 LDB: ============= START OF LOAD BALANCING ============== 12415.8 LDB: Largest compute 2600 load 0.034762 is 11.5% of average load 0.301787 LDB: Average compute 0.011376 is 3.8% of average load 0.301787 LDB: TIME 12415.8 LOAD: AVG 0.301787 MAX 0.325629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12415.8 LOAD: AVG 0.301787 MAX 0.325629 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12415.8 LOAD: AVG 0.301787 MAX 0.319163 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12415.8 LDB: =============== DONE WITH MIGRATION ================ 12415.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42545000 WRITING COORDINATES TO RESTART FILE AT STEP 42545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42545000 -320.386 -202.3 97.3527 -202.3 -421.632 96.0678 97.3527 96.0678 13.8393 GPRESSURE: 42545000 -224.067 -92.6889 211.339 -233.846 -467.856 42.4323 75.9492 -55.6395 -30.0233 PRESSAVG: 42545000 -42.9797 -3.93892 0.497657 -3.93892 -62.8812 13.2015 0.497657 13.2015 5.12469 GPRESSAVG: 42545000 -42.3134 -4.2142 0.582217 -3.92707 -59.5328 12.9187 1.59896 13.9066 5.57939 TIMING: 42545000 CPU: 12418, 0.00901925/step Wall: 12418, 0.00901925/step, 18.6774 hours remaining, 3695.937500 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: 42545000 1772.6843 10391.2054 6886.5375 86.7494 -67631.1854 -814.2374 0.0000 0.0000 21969.0507 -27339.1956 310.4557 -49308.2463 -27172.1261 310.5062 -242.7262 -240.6485 309533.9159 -33.5787 -32.0889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42545000 PRESSURE: 42545500 39.4657 248.51 130.807 248.51 163.968 -208.992 130.807 -208.992 -14.626 GPRESSURE: 42545500 224.566 287.307 -139.739 184.778 84.3929 -170.039 151.345 -238.915 -67.0792 PRESSAVG: 42545500 -22.7849 33.1416 20.6137 33.1416 8.01671 32.6691 20.6137 32.6691 -10.1422 GPRESSAVG: 42545500 -22.8789 34.2295 19.2077 34.8517 9.6867 33.3454 18.2258 33.5112 -10.0023 TIMING: 42545500 CPU: 12422.5, 0.00895703/step Wall: 12422.5, 0.00895703/step, 18.5473 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42545500 1826.2155 10216.3916 6834.2422 87.0358 -67902.0585 -607.6082 0.0000 0.0000 22053.2168 -27492.5649 311.6451 -49545.7817 -27329.7420 309.4648 62.9359 80.6265 308568.6334 -8.3035 -7.7315 PRESSURE: 42546000 15.3964 -356.172 -117.251 -356.172 207.178 314.915 -117.251 314.915 -331.797 GPRESSURE: 42546000 31.0316 -292.456 -150.863 -542.809 169.491 75.9599 -170.837 367.469 -265.712 PRESSAVG: 42546000 -7.18317 21.2095 -32.581 21.2095 -6.94345 26.9821 -32.581 26.9821 -10.5484 GPRESSAVG: 42546000 -6.19485 19.9459 -32.2238 20.0085 -7.37514 27.7728 -30.9741 27.8389 -10.8965 TIMING: 42546000 CPU: 12427, 0.00896909/step Wall: 12427, 0.0089691/step, 18.571 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42546000 1801.9196 10341.7579 6836.5804 73.5342 -67626.9102 -810.2994 0.0000 0.0000 22003.8710 -27379.5465 310.9478 -49383.4175 -27210.0081 309.3860 -36.4074 -21.7298 309195.3148 -8.2250 -8.1555 LDB: ============= START OF LOAD BALANCING ============== 12429.8 LDB: ============== END OF LOAD BALANCING =============== 12429.8 LDB: =============== DONE WITH MIGRATION ================ 12429.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12430.2 LDB: Largest compute 90 load 0.036701 is 12.1% of average load 0.303147 LDB: Average compute 0.011401 is 3.8% of average load 0.303147 LDB: TIME 12430.2 LOAD: AVG 0.303147 MAX 0.334691 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12430.2 LOAD: AVG 0.303147 MAX 0.334691 PROXIES: TOTAL 1101 MAXPE 16 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12430.2 LOAD: AVG 0.303147 MAX 0.320929 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12430.2 LDB: =============== DONE WITH MIGRATION ================ 12430.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42546500 -216.843 381.955 163.239 381.955 -373.113 192.025 163.239 192.025 -240.256 GPRESSURE: 42546500 -207.302 271.205 130.172 517.499 -389.459 -27.9788 185.941 50.3719 -252.529 PRESSAVG: 42546500 -39.6702 9.08827 -36.4763 9.08827 5.31412 51.7992 -36.4763 51.7992 12.4339 GPRESSAVG: 42546500 -38.0108 8.66295 -37.2058 9.01458 5.49201 51.6298 -35.7799 53.9239 11.2603 TIMING: 42546500 CPU: 12431.5, 0.0089997/step Wall: 12431.5, 0.0089997/step, 18.6331 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42546500 1895.6190 10399.8759 6850.2661 86.2958 -67962.0763 -571.5567 0.0000 0.0000 21923.0783 -27378.4981 309.8061 -49301.5764 -27207.6953 310.0270 -276.7372 -283.0965 309745.5910 -7.3074 -7.0861 PRESSURE: 42547000 0.396672 -216.8 300.474 -216.8 -286.896 248.959 300.474 248.959 199.904 GPRESSURE: 42547000 12.6445 -18.0385 258.183 18.1507 -64.2608 262.526 341.321 326.062 37.4015 PRESSAVG: 42547000 18.627 28.0879 10.8775 28.0879 -35.4741 -6.66192 10.8775 -6.66192 3.2921 GPRESSAVG: 42547000 17.6024 28.5043 11.3748 27.8516 -34.6401 -7.37775 11.1752 -7.77558 3.61333 TIMING: 42547000 CPU: 12436, 0.00897773/step Wall: 12436, 0.00897773/step, 18.5864 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42547000 1884.6121 10277.9209 6849.7682 77.6741 -67530.8968 -715.9899 0.0000 0.0000 21825.9951 -27330.9163 308.4342 -49156.9114 -27160.4558 309.3496 -28.8649 -4.7383 309624.8090 -4.5183 -4.4748 PRESSURE: 42547500 877.943 -152.669 662.934 -152.669 86.8142 173.942 662.934 173.942 113.165 GPRESSURE: 42547500 763.556 -97.4144 535.426 154.993 100.474 128.225 642.075 314.283 268.945 PRESSAVG: 42547500 21.8402 15.1143 36.047 15.1143 37.9004 47.2869 36.047 47.2869 -15.6841 GPRESSAVG: 42547500 22.0912 12.4735 35.9233 17.486 36.9213 46.9596 35.9594 46.1624 -14.8544 TIMING: 42547500 CPU: 12440.5, 0.00897023/step Wall: 12440.5, 0.00897023/step, 18.5696 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42547500 1848.0530 10412.0540 6846.8868 97.0276 -67943.5595 -434.1360 0.0000 0.0000 21907.5896 -27266.0844 309.5872 -49173.6741 -27097.1605 310.2282 359.3074 377.6585 311239.3131 14.6855 14.7194 LDB: ============= START OF LOAD BALANCING ============== 12444.2 LDB: ============== END OF LOAD BALANCING =============== 12444.2 LDB: =============== DONE WITH MIGRATION ================ 12444.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12444.6 LDB: Largest compute 2548 load 0.039663 is 13.2% of average load 0.300049 LDB: Average compute 0.011330 is 3.8% of average load 0.300049 LDB: TIME 12444.6 LOAD: AVG 0.300049 MAX 0.325618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12444.6 LOAD: AVG 0.300049 MAX 0.325618 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12444.6 LOAD: AVG 0.300049 MAX 0.317719 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12444.6 LDB: =============== DONE WITH MIGRATION ================ 12444.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42548000 -183.658 -211.277 168.16 -211.277 554.864 213.426 168.16 213.426 837.668 GPRESSURE: 42548000 -238.643 -113.17 107.902 -378.95 571.098 236.067 47.0797 105.013 890.027 PRESSAVG: 42548000 -6.5213 -23.1603 29.7526 -23.1603 26.1195 -18.8157 29.7526 -18.8157 -16.4938 GPRESSAVG: 42548000 -7.07735 -21.707 30.1484 -25.1991 26.9546 -17.7484 29.0051 -19.0151 -17.3869 TIMING: 42548000 CPU: 12444.9, 0.00894508/step Wall: 12444.9, 0.00894508/step, 18.5163 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42548000 1797.8315 10239.8424 6827.2076 75.8172 -67683.1295 -543.3512 0.0000 0.0000 22044.2022 -27241.5798 311.5178 -49285.7820 -27075.5130 310.2813 402.9583 407.4941 310416.3265 1.0348 0.8301 PRESSURE: 42548500 170.294 -57.1759 74.5179 -57.1759 -337.331 18.7709 74.5179 18.7709 -235.734 GPRESSURE: 42548500 242.466 -269.029 -43.4839 75.1811 -379.977 -14.4805 111.932 87.6292 -205.065 PRESSAVG: 42548500 5.98838 -51.1418 39.1786 -51.1418 70.7721 -39.4776 39.1786 -39.4776 38.5448 GPRESSAVG: 42548500 6.12373 -50.8513 38.3534 -51.2667 69.3432 -39.2554 39.6691 -40.8063 38.2906 TIMING: 42548500 CPU: 12449.4, 0.00894004/step Wall: 12449.4, 0.00894004/step, 18.5046 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42548500 1838.2710 10338.8984 6809.1417 87.0516 -67637.2221 -624.1044 0.0000 0.0000 21705.6099 -27482.3539 306.7329 -49187.9638 -27305.6523 309.1623 -134.2568 -114.1920 311195.5812 38.4351 37.9192 PRESSURE: 42549000 45.5601 -315.012 -92.2188 -315.012 124.779 273.122 -92.2188 273.122 138.442 GPRESSURE: 42549000 1.56965 -180.156 -134.219 -304.324 110.421 214.553 -33.066 261.789 200.604 PRESSAVG: 42549000 15.8202 23.6844 -2.6074 23.6844 -43.9773 58.8124 -2.6074 58.8124 3.17234 GPRESSAVG: 42549000 15.8649 23.5132 -2.40622 25.4425 -43.5723 60.433 -1.05936 56.7994 2.025 TIMING: 42549000 CPU: 12453.9, 0.00894338/step Wall: 12453.9, 0.00894338/step, 18.5103 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42549000 1810.5630 10291.4707 6819.7749 81.2991 -67618.9444 -743.6447 0.0000 0.0000 21896.7548 -27462.7266 309.4341 -49359.4815 -27281.0111 309.2239 102.9273 104.1982 309399.5937 -8.3283 -8.5608 LDB: ============= START OF LOAD BALANCING ============== 12458.5 LDB: ============== END OF LOAD BALANCING =============== 12458.5 LDB: =============== DONE WITH MIGRATION ================ 12458.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12458.9 LDB: Largest compute 107 load 0.037154 is 12.3% of average load 0.301700 LDB: Average compute 0.011390 is 3.8% of average load 0.301700 LDB: TIME 12458.9 LOAD: AVG 0.3017 MAX 0.331036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12458.9 LOAD: AVG 0.3017 MAX 0.331036 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12458.9 LOAD: AVG 0.3017 MAX 0.318435 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12458.9 LDB: =============== DONE WITH MIGRATION ================ 12458.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42549500 -431.763 -78.7595 -117.861 -78.7595 -552.339 126.345 -117.861 126.345 -291.119 GPRESSURE: 42549500 -343.989 -32.4526 -139.383 -40.7963 -525.825 162.357 -35.5531 191.631 -384.343 PRESSAVG: 42549500 -1.39759 -23.718 32.8092 -23.718 50.8382 19.7586 32.8092 19.7586 5.93454 GPRESSAVG: 42549500 -0.443252 -24.7618 33.313 -24.9911 50.8028 19.055 31.5236 19.2617 5.51992 TIMING: 42549500 CPU: 12458.3, 0.00890997/step Wall: 12458.3, 0.00890997/step, 18.4399 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42549500 1905.4369 10341.7782 6899.3870 81.1065 -67479.1696 -881.7290 0.0000 0.0000 22057.1474 -27076.0426 311.7007 -49133.1900 -26908.0557 310.1269 -425.0737 -418.0526 311301.1915 18.4584 18.6265 WRITING COORDINATES TO DCD FILE AT STEP 42550000 WRITING COORDINATES TO RESTART FILE AT STEP 42550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42550000 320.251 557.104 222.744 557.104 662.001 -63.9089 222.744 -63.9089 -343.557 GPRESSURE: 42550000 373.694 208.266 379.48 516.104 573.086 117.792 -98.1956 121.042 -198.272 PRESSAVG: 42550000 2.84839 -18.071 1.36445 -18.071 -7.82611 65.8888 1.36445 65.8888 -18.7271 GPRESSAVG: 42550000 3.28844 -18.4987 0.627668 -15.943 -6.46075 66.5043 1.3769 67.9542 -18.4398 TIMING: 42550000 CPU: 12462.8, 0.00891167/step Wall: 12462.8, 0.00891167/step, 18.4422 hours remaining, 3695.937500 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: 42550000 1856.4334 10251.8873 6808.2754 78.5499 -67535.7405 -565.2301 0.0000 0.0000 21968.2461 -27137.5785 310.4444 -49105.8246 -26969.2461 310.4659 212.8983 249.5025 312010.4436 -7.9016 -7.2040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42550000 PRESSURE: 42550500 -155.936 54.049 206.175 54.049 -77.2252 385.842 206.175 385.842 -43.0324 GPRESSURE: 42550500 -155.559 120.639 155.805 234.931 7.95405 417.057 86.1665 334.071 -67.7206 PRESSAVG: 42550500 37.4938 18.3938 -6.58716 18.3938 -66.7008 43.2108 -6.58716 43.2108 -19.6839 GPRESSAVG: 42550500 36.8737 17.169 -5.60692 16.915 -67.0738 44.1527 -7.23874 39.3758 -19.4569 TIMING: 42550500 CPU: 12467.3, 0.0089403/step Wall: 12467.3, 0.0089403/step, 18.5002 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42550500 1856.0052 10295.4055 6825.6214 77.3952 -67690.4863 -645.4053 0.0000 0.0000 22004.9680 -27276.4963 310.9633 -49281.4644 -27093.7799 310.7539 -92.0646 -71.7750 311341.4995 -16.2970 -16.5524 LDB: ============= START OF LOAD BALANCING ============== 12472.8 LDB: ============== END OF LOAD BALANCING =============== 12472.8 LDB: =============== DONE WITH MIGRATION ================ 12472.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12473.2 LDB: Largest compute 2548 load 0.038207 is 12.7% of average load 0.301034 LDB: Average compute 0.011339 is 3.8% of average load 0.301034 LDB: TIME 12473.2 LOAD: AVG 0.301034 MAX 0.327829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12473.2 LOAD: AVG 0.301034 MAX 0.327829 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12473.2 LOAD: AVG 0.301034 MAX 0.318827 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12473.2 LDB: =============== DONE WITH MIGRATION ================ 12473.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42551000 583.932 131.362 -130.732 131.362 -363.741 -47.8847 -130.732 -47.8847 -366.986 GPRESSURE: 42551000 576.684 141.535 -168.43 152.679 -353.304 -160.95 -213.007 -238.715 -311.147 PRESSAVG: 42551000 49.0009 -78.395 44.4319 -78.395 -50.9347 9.16108 44.4319 9.16108 -10.4849 GPRESSAVG: 42551000 50.6992 -76.8025 43.5306 -75.224 -50.1914 8.17253 44.2005 9.09903 -9.88628 TIMING: 42551000 CPU: 12471.8, 0.00897948/step Wall: 12471.8, 0.00897948/step, 18.58 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42551000 1891.3045 10265.2450 6790.9785 70.1036 -67653.8103 -649.8579 0.0000 0.0000 21817.4108 -27468.6257 308.3128 -49286.0365 -27300.5187 309.8011 -48.9313 -29.2556 310534.6051 -4.1395 -3.1262 PRESSURE: 42551500 471.217 -195.763 603.888 -195.763 101.704 -9.23831 603.888 -9.23831 -101.009 GPRESSURE: 42551500 521.274 -249.858 607.35 -403.649 -10.9971 -16.5759 391.112 57.9542 -47.2126 PRESSAVG: 42551500 -17.331 -36.5089 41.499 -36.5089 -36.6845 -15.6045 41.499 -15.6045 -0.488925 GPRESSAVG: 42551500 -17.3701 -35.9301 40.1004 -36.5282 -36.736 -13.4569 39.7959 -17.3941 -2.42412 TIMING: 42551500 CPU: 12476.2, 0.00891778/step Wall: 12476.2, 0.00891778/step, 18.4511 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42551500 1847.3616 10309.2269 6768.6075 76.9688 -68031.5161 -357.2742 0.0000 0.0000 21900.8710 -27485.7544 309.4923 -49386.6255 -27313.3107 308.9003 157.3038 154.3548 311248.8514 -18.1682 -18.8434 PRESSURE: 42552000 -143.201 -194.586 196.426 -194.586 220.127 -196.244 196.426 -196.244 244.059 GPRESSURE: 42552000 70.7022 -255.702 247.588 61.0434 184.958 -156.865 307.439 -233.947 195.546 PRESSAVG: 42552000 -18.8284 -51.1957 6.96936 -51.1957 -35.7994 -55.0882 6.96936 -55.0882 -21.805 GPRESSAVG: 42552000 -19.1937 -49.8077 8.10235 -48.4638 -35.3555 -55.5245 8.09017 -53.5007 -23.4286 TIMING: 42552000 CPU: 12480.7, 0.00889753/step Wall: 12480.7, 0.00889753/step, 18.408 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42552000 1852.2767 10164.7454 6903.2820 80.5035 -68008.1880 -432.3855 0.0000 0.0000 22037.7478 -27402.0183 311.4265 -49439.7660 -27232.4601 309.5839 106.9949 150.4021 309119.9939 -25.4776 -25.9926 PRESSURE: 42552500 -96.3103 15.4906 -16.2781 15.4906 -623.532 489.618 -16.2781 489.618 -858.81 GPRESSURE: 42552500 -141.294 -11.9857 15.7516 -38.7029 -487.63 470.41 -48.9065 430.242 -823.94 PRESSAVG: 42552500 9.79017 19.3151 -52.9947 19.3151 48.3068 -18.8148 -52.9947 -18.8148 -5.54317 GPRESSAVG: 42552500 11.4267 20.0805 -54.4833 18.3663 45.6134 -18.8847 -53.0148 -16.5304 -5.70064 TIMING: 42552500 CPU: 12485.2, 0.00901795/step Wall: 12485.2, 0.00901795/step, 18.6559 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42552500 1858.0848 10205.1612 6867.4785 80.5886 -67650.9690 -733.9053 0.0000 0.0000 22030.9942 -27342.5669 311.3311 -49373.5610 -27173.9395 308.8728 -526.2174 -484.2883 311451.9493 17.5179 17.1132 LDB: ============= START OF LOAD BALANCING ============== 12487.1 LDB: ============== END OF LOAD BALANCING =============== 12487.1 LDB: =============== DONE WITH MIGRATION ================ 12487.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12487.5 LDB: Largest compute 2548 load 0.036168 is 12.0% of average load 0.301205 LDB: Average compute 0.011362 is 3.8% of average load 0.301205 LDB: TIME 12487.5 LOAD: AVG 0.301205 MAX 0.33753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12487.5 LOAD: AVG 0.301205 MAX 0.33753 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12487.5 LOAD: AVG 0.301205 MAX 0.318077 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12487.5 LDB: =============== DONE WITH MIGRATION ================ 12487.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42553000 -612.995 -386.762 -390.74 -386.762 -67.2383 209.731 -390.74 209.731 -482.823 GPRESSURE: 42553000 -469.924 -443.818 -345.11 -188.318 -143.903 215.64 -484.325 218.491 -475.953 PRESSAVG: 42553000 -44.7723 29.5308 23.1692 29.5308 -32.9066 54.1455 23.1692 54.1455 -13.3429 GPRESSAVG: 42553000 -46.3365 30.285 25.6151 29.158 -31.9269 55.8168 21.1971 52.7113 -14.4896 TIMING: 42553000 CPU: 12489.7, 0.00910694/step Wall: 12489.7, 0.00910694/step, 18.8387 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42553000 1852.9493 10413.0499 6894.4558 73.6293 -68051.7101 -492.3782 0.0000 0.0000 22026.8514 -27283.1525 311.2726 -49310.0040 -27118.6123 310.4975 -387.6854 -363.2600 311826.5675 -30.3406 -30.9177 PRESSURE: 42553500 -562.868 288.785 -52.0022 288.785 -213.957 208.015 -52.0022 208.015 -6.34714 GPRESSURE: 42553500 -462.306 129.652 124.859 186.477 -202.713 166.014 169.854 153.199 -89.2079 PRESSAVG: 42553500 -14.9395 6.88973 -26.9761 6.88973 5.11241 6.36158 -26.9761 6.36158 8.99479 GPRESSAVG: 42553500 -16.6948 5.26761 -28.0183 5.26149 3.22203 7.39503 -25.7022 6.78733 10.6021 TIMING: 42553500 CPU: 12494.2, 0.0089857/step Wall: 12494.2, 0.0089857/step, 18.5867 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42553500 1890.6337 10277.3878 6821.3061 81.3707 -67591.9885 -723.5124 0.0000 0.0000 21907.7657 -27337.0370 309.5897 -49244.8027 -27164.1133 310.5467 -261.0576 -251.4091 311424.3766 -0.2774 -0.9569 PRESSURE: 42554000 89.8007 130.267 -48.1366 130.267 -317.255 -255.814 -48.1366 -255.814 -737.507 GPRESSURE: 42554000 -35.6343 59.2844 37.7265 150.897 -250.321 -160.145 -293.948 -299.437 -608.717 PRESSAVG: 42554000 46.7633 52.0284 -6.42829 52.0284 29.1991 19.5979 -6.42829 19.5979 7.35246 GPRESSAVG: 42554000 46.6612 52.0144 -4.73872 52.6148 28.426 18.6209 -6.57166 19.3951 8.07043 TIMING: 42554000 CPU: 12498.7, 0.00896428/step Wall: 12498.7, 0.00896428/step, 18.5411 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42554000 1896.1073 10373.9471 6884.8507 72.3921 -67363.9443 -754.4277 0.0000 0.0000 21865.3531 -27025.7216 308.9903 -48891.0747 -26858.3449 310.5015 -321.6535 -298.2242 311455.9410 27.7716 27.7192 LDB: ============= START OF LOAD BALANCING ============== 12501.6 LDB: ============== END OF LOAD BALANCING =============== 12501.6 LDB: =============== DONE WITH MIGRATION ================ 12501.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12501.9 LDB: Largest compute 136 load 0.037126 is 12.4% of average load 0.300450 LDB: Average compute 0.011347 is 3.8% of average load 0.300450 LDB: TIME 12501.9 LOAD: AVG 0.30045 MAX 0.324841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12501.9 LOAD: AVG 0.30045 MAX 0.324841 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12501.9 LOAD: AVG 0.30045 MAX 0.318072 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12501.9 LDB: =============== DONE WITH MIGRATION ================ 12501.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42554500 -237.824 84.1176 -110.555 84.1176 -23.7341 196.731 -110.555 196.731 -133.693 GPRESSURE: 42554500 -442.128 -57.235 -148.809 72.1631 136.383 179.894 -326.833 80.415 -13.3304 PRESSAVG: 42554500 -40.9808 45.7452 61.9032 45.7452 13.3347 14.0217 61.9032 14.0217 -11.6575 GPRESSAVG: 42554500 -41.5585 45.971 60.7244 45.8845 13.0402 12.4869 61.0696 14.9813 -13.6305 TIMING: 42554500 CPU: 12503.2, 0.00893373/step Wall: 12503.2, 0.00893372/step, 18.4767 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42554500 1892.7035 10262.9373 6766.3714 82.3127 -67244.5094 -787.3996 0.0000 0.0000 21963.4733 -27064.1107 310.3769 -49027.5840 -26890.9051 310.9419 -131.7503 -106.3583 310991.0610 -13.1012 -14.0496 WRITING COORDINATES TO DCD FILE AT STEP 42555000 WRITING COORDINATES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42555000 357.62 -249.404 354.952 -249.404 297.055 651.39 354.952 651.39 931.381 GPRESSURE: 42555000 396.824 -111.049 410.58 -77.231 315.66 482.074 263.049 793.299 983.432 PRESSAVG: 42555000 -13.6436 45.0396 50.8146 45.0396 56.7811 30.9121 50.8146 30.9121 -5.59897 GPRESSAVG: 42555000 -13.4712 43.3365 49.8721 44.7647 55.8596 31.1483 50.7053 31.9911 -3.67435 TIMING: 42555000 CPU: 12507.6, 0.00894122/step Wall: 12507.6, 0.00894122/step, 18.4909 hours remaining, 3695.937500 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: 42555000 1839.9606 10288.3267 6838.3370 89.4228 -67806.2172 -453.6266 0.0000 0.0000 22037.6320 -27166.1646 311.4249 -49203.7966 -26986.8102 310.1074 528.6854 565.3052 311117.8737 12.5129 12.9047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42555000 WRITING VELOCITIES TO RESTART FILE AT STEP 42555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42555500 323.663 -93.4511 -371.828 -93.4511 -237.667 -137.632 -371.828 -137.632 -70.4231 GPRESSURE: 42555500 276.771 -184.403 -201.648 -8.03379 -140.815 -187.82 -317.807 -137.352 -109.295 PRESSAVG: 42555500 4.16764 -10.9785 -8.99261 -10.9785 -21.3446 39.8574 -8.99261 39.8574 1.18031 GPRESSAVG: 42555500 3.90433 -10.1105 -8.55247 -11.181 -20.1031 40.5368 -8.77274 40.8424 0.875817 TIMING: 42555500 CPU: 12512.2, 0.00911811/step Wall: 12512.2, 0.00911811/step, 18.8555 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42555500 1862.5281 10363.4060 6841.3256 81.6112 -67630.5599 -526.5486 0.0000 0.0000 22030.8107 -26977.4269 311.3285 -49008.2376 -26804.9185 310.6634 5.1909 8.8870 311458.4124 -5.3322 -5.1076 LDB: ============= START OF LOAD BALANCING ============== 12515.9 LDB: ============== END OF LOAD BALANCING =============== 12515.9 LDB: =============== DONE WITH MIGRATION ================ 12515.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12516.3 LDB: Largest compute 2598 load 0.038396 is 12.8% of average load 0.300723 LDB: Average compute 0.011328 is 3.8% of average load 0.300723 LDB: TIME 12516.3 LOAD: AVG 0.300723 MAX 0.326196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12516.3 LOAD: AVG 0.300723 MAX 0.326196 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12516.3 LOAD: AVG 0.300723 MAX 0.318354 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12516.3 LDB: =============== DONE WITH MIGRATION ================ 12516.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42556000 -279.112 50.534 335.985 50.534 -246.318 268.685 335.985 268.685 -443.268 GPRESSURE: 42556000 -287.831 84.5242 350.842 149.892 -107.498 306.799 154.517 144.591 -522.404 PRESSAVG: 42556000 -26.7038 17.7154 -41.1747 17.7154 -6.11248 24.7079 -41.1747 24.7079 -16.0567 GPRESSAVG: 42556000 -27.2543 19.1963 -44.0603 16.5854 -6.69772 25.4405 -41.115 24.0316 -14.8212 TIMING: 42556000 CPU: 12516.7, 0.00901053/step Wall: 12516.7, 0.00901053/step, 18.6318 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42556000 1915.9450 10334.5381 6893.0352 87.5844 -67373.2994 -769.9734 0.0000 0.0000 22124.5762 -26787.5939 312.6536 -48912.1701 -26613.5804 311.6349 -322.8995 -305.9110 311292.8462 -16.2910 -16.2577 PRESSURE: 42556500 349.403 1.49079 235.899 1.49079 229.059 488.198 235.899 488.198 -149.177 GPRESSURE: 42556500 305.713 81.1787 158.242 -117.441 338.622 445.42 296.974 399.195 -170.353 PRESSAVG: 42556500 -32.9533 -15.1382 39.3765 -15.1382 3.87572 12.3253 39.3765 12.3253 -22.62 GPRESSAVG: 42556500 -31.1152 -16.0209 39.9303 -14.6139 3.87124 12.4887 38.8448 12.5387 -22.4169 TIMING: 42556500 CPU: 12521.2, 0.00908364/step Wall: 12521.2, 0.00908364/step, 18.7817 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42556500 1810.8945 10229.4476 6858.4830 73.7753 -67450.1821 -660.7196 0.0000 0.0000 21934.7987 -27203.5026 309.9717 -49138.3013 -27030.6193 311.4809 143.0948 157.9942 312963.4416 -17.2325 -16.5536 PRESSURE: 42557000 -1036.31 155.717 248.673 155.717 -316.241 358.39 248.673 358.39 -376.657 GPRESSURE: 42557000 -908.614 289.556 363.635 31.8267 -247.658 359.724 312.135 199.295 -415.469 PRESSAVG: 42557000 -15.1244 47.0637 13.9557 47.0637 34.5995 7.24312 13.9557 7.24312 -28.1884 GPRESSAVG: 42557000 -15.1512 45.8561 17.5841 45.1066 35.09 8.38409 14.7654 7.3409 -27.6649 TIMING: 42557000 CPU: 12525.7, 0.00897072/step Wall: 12525.7, 0.00897072/step, 18.547 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42557000 1877.7286 10330.6699 6866.2716 81.3944 -67589.5808 -749.1706 0.0000 0.0000 21990.4476 -27192.2392 310.7581 -49182.6869 -27028.2450 309.6783 -576.4018 -523.9136 311854.6891 -2.9044 -2.5754 LDB: ============= START OF LOAD BALANCING ============== 12530.4 LDB: ============== END OF LOAD BALANCING =============== 12530.4 LDB: =============== DONE WITH MIGRATION ================ 12530.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12530.7 LDB: Largest compute 280 load 0.036541 is 12.2% of average load 0.299735 LDB: Average compute 0.011304 is 3.8% of average load 0.299735 LDB: TIME 12530.7 LOAD: AVG 0.299735 MAX 0.324176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12530.7 LOAD: AVG 0.299735 MAX 0.324176 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12530.7 LOAD: AVG 0.299735 MAX 0.317319 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12530.7 LDB: =============== DONE WITH MIGRATION ================ 12530.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42557500 -272.695 34.7436 -199.102 34.7436 -438.599 -24.9807 -199.102 -24.9807 -817.81 GPRESSURE: 42557500 -384.19 21.5156 -330.635 38.2214 -312.41 -23.5072 -3.58813 -48.3383 -803.056 PRESSAVG: 42557500 -7.07318 63.6841 49.7713 63.6841 48.3745 39.5369 49.7713 39.5369 17.6027 GPRESSAVG: 42557500 -8.05629 65.3016 47.9817 65.4863 48.5628 39.2891 49.2069 38.339 17.9218 TIMING: 42557500 CPU: 12530.2, 0.00896109/step Wall: 12530.2, 0.00896109/step, 18.5258 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42557500 1895.4112 10364.8445 6833.7455 96.4248 -67693.7105 -787.5885 0.0000 0.0000 22269.1329 -27021.7401 314.6964 -49290.8730 -26848.7448 311.6058 -509.7015 -499.8856 311790.3267 19.6347 19.4761 PRESSURE: 42558000 -213.57 360.645 188.937 360.645 -71.7161 187.327 188.937 187.327 99.1438 GPRESSURE: 42558000 -126.676 406.047 87.3773 288.847 7.9902 175.268 202.846 143.732 -29.1502 PRESSAVG: 42558000 3.70872 17.9717 -13.0181 17.9717 -11.108 -17.5442 -13.0181 -17.5442 10.7052 GPRESSAVG: 42558000 3.29529 19.083 -12.3629 15.8626 -10.3649 -16.7245 -12.7468 -16.2208 11.7726 TIMING: 42558000 CPU: 12534.7, 0.00892349/step Wall: 12534.7, 0.00892349/step, 18.4468 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42558000 1861.4419 10390.5514 6915.8952 90.5474 -67906.1552 -660.8358 0.0000 0.0000 22024.1768 -27284.3782 311.2348 -49308.5550 -27115.5394 311.5151 -62.0473 -49.2787 310428.3422 1.1020 1.5677 PRESSURE: 42558500 80.6446 74.8443 -52.4251 74.8443 320.585 264.747 -52.4251 264.747 -446.193 GPRESSURE: 42558500 58.6928 158.039 -13.5475 38.4669 332.722 372.44 -38.3491 42.9976 -338.908 PRESSAVG: 42558500 -24.5356 -23.726 37.657 -23.726 -1.67573 -11.971 37.657 -11.971 -12.6017 GPRESSAVG: 42558500 -26.0394 -25.3509 37.3858 -22.0233 -2.64595 -10.0915 35.6439 -11.4097 -12.8693 TIMING: 42558500 CPU: 12539.1, 0.00891434/step Wall: 12539.1, 0.00891434/step, 18.4267 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42558500 1939.0050 10242.9145 6887.4172 78.4730 -67957.0228 -581.9206 0.0000 0.0000 21825.1777 -27565.9559 308.4226 -49391.1337 -27395.2610 309.6177 -14.9876 17.5021 310937.8427 -12.9377 -13.8515 LDB: ============= START OF LOAD BALANCING ============== 12544.7 LDB: ============== END OF LOAD BALANCING =============== 12544.7 LDB: =============== DONE WITH MIGRATION ================ 12544.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12545 LDB: Largest compute 2598 load 0.036745 is 12.2% of average load 0.300230 LDB: Average compute 0.011329 is 3.8% of average load 0.300230 LDB: TIME 12545 LOAD: AVG 0.30023 MAX 0.326406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12545 LOAD: AVG 0.30023 MAX 0.326406 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12545 LOAD: AVG 0.30023 MAX 0.317983 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12545 LDB: =============== DONE WITH MIGRATION ================ 12545 Info: useSync: 1 useProxySync: 0 PRESSURE: 42559000 -38.0158 79.7211 149.224 79.7211 -269.394 0.83531 149.224 0.83531 651.186 GPRESSURE: 42559000 48.8671 93.2225 -2.1868 6.24802 -133.49 -118.093 151.071 103.173 574.739 PRESSAVG: 42559000 22.1624 6.46726 81.0473 6.46726 22.4879 -11.9838 81.0473 -11.9838 -32.4108 GPRESSAVG: 42559000 21.2043 7.19947 80.2588 4.91153 24.0409 -13.9673 80.6356 -11.3601 -30.1357 TIMING: 42559000 CPU: 12543.6, 0.00899128/step Wall: 12543.6, 0.00899128/step, 18.5845 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42559000 1874.2462 10393.9719 6839.6978 82.2604 -67802.7441 -711.9532 0.0000 0.0000 21752.1508 -27572.3702 307.3906 -49324.5210 -27402.6662 308.4881 114.5923 163.3720 311268.7948 4.0798 5.0365 PRESSURE: 42559500 164.917 -107.382 171.254 -107.382 -3.7288 209.72 171.254 209.72 -256.471 GPRESSURE: 42559500 145.779 20.2989 100.095 -7.13641 144.065 240.117 201.438 206.378 -266.77 PRESSAVG: 42559500 67.2373 13.1882 18.4644 13.1882 -34.3669 -39.3595 18.4644 -39.3595 16.8353 GPRESSAVG: 42559500 68.2837 13.7694 19.255 14.4306 -31.9023 -39.3798 16.2292 -38.7569 16.4355 TIMING: 42559500 CPU: 12548.1, 0.00901572/step Wall: 12548.1, 0.00901572/step, 18.6337 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42559500 1892.0789 10278.7035 6808.7296 71.9134 -68139.2520 -414.6514 0.0000 0.0000 21897.1864 -27605.2918 309.4402 -49502.4781 -27438.9510 309.1082 -31.7611 7.6914 310850.8991 16.5686 17.6056 WRITING COORDINATES TO DCD FILE AT STEP 42560000 WRITING COORDINATES TO RESTART FILE AT STEP 42560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42560000 -278.037 -84.6242 -6.71246 -84.6242 307.501 222.902 -6.71246 222.902 -494.506 GPRESSURE: 42560000 -183.114 -41.1272 -49.1512 20.1104 275.43 513.744 -174.019 -59.4389 -578.395 PRESSAVG: 42560000 63.3644 19.8076 -48.6971 19.8076 -6.05023 -17.772 -48.6971 -17.772 -55.2529 GPRESSAVG: 42560000 65.6059 21.5945 -49.1717 18.4156 -8.02753 -18.5674 -50.2471 -18.8137 -55.2281 TIMING: 42560000 CPU: 12552.7, 0.00913217/step Wall: 12552.7, 0.00913217/step, 18.8732 hours remaining, 3695.937500 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: 42560000 1883.8792 10243.1387 6840.0925 70.9618 -67873.0682 -704.6510 0.0000 0.0000 21983.4410 -27556.2060 310.6591 -49539.6470 -27370.4216 309.4061 -155.0139 -162.0266 309945.0513 0.6871 0.7834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42560000 PRESSURE: 42560500 261.954 78.1535 -1.40041 78.1535 -133.769 109.62 -1.40041 109.62 -2.662 GPRESSURE: 42560500 283.931 16.8091 31.7103 19.6419 -125.064 333.213 121.028 -119.664 42.3532 PRESSAVG: 42560500 -51.4703 20.9009 3.3027 20.9009 26.1783 -30.7441 3.3027 -30.7441 8.78643 GPRESSAVG: 42560500 -49.9655 21.0235 5.42594 22.5367 24.9855 -31.9681 5.15421 -29.255 7.93933 TIMING: 42560500 CPU: 12557.2, 0.00898758/step Wall: 12557.2, 0.00898758/step, 18.5731 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42560500 1868.0411 10442.2651 6819.7940 83.8379 -67795.9582 -677.2524 0.0000 0.0000 21994.2964 -27264.9762 310.8125 -49259.2725 -27088.8090 309.3853 41.8407 67.0734 311276.9753 -5.5019 -5.6802 LDB: ============= START OF LOAD BALANCING ============== 12559.1 LDB: ============== END OF LOAD BALANCING =============== 12559.1 LDB: =============== DONE WITH MIGRATION ================ 12559.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12559.5 LDB: Largest compute 2598 load 0.039371 is 13.1% of average load 0.300186 LDB: Average compute 0.011356 is 3.8% of average load 0.300186 LDB: TIME 12559.5 LOAD: AVG 0.300186 MAX 0.330459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12559.5 LOAD: AVG 0.300186 MAX 0.330459 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12559.5 LOAD: AVG 0.300186 MAX 0.318101 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12559.5 LDB: =============== DONE WITH MIGRATION ================ 12559.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42561000 -67.5208 384.027 216.781 384.027 -204.792 157.495 216.781 157.495 467.175 GPRESSURE: 42561000 -114.392 374.029 220.105 310.729 -121.024 193.493 318.024 70.4225 447.701 PRESSAVG: 42561000 -25.0352 12.6477 41.7056 12.6477 -22.0202 -6.04725 41.7056 -6.04725 -25.3345 GPRESSAVG: 42561000 -25.4033 13.2863 42.412 13.0128 -23.2615 -6.39602 40.0175 -7.11735 -24.0018 TIMING: 42561000 CPU: 12561.7, 0.00898518/step Wall: 12561.7, 0.00898518/step, 18.5669 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42561000 1879.3837 10384.0020 6830.8040 76.2042 -67387.0839 -943.4423 0.0000 0.0000 21967.2983 -27192.8340 310.4310 -49160.1323 -27016.6156 309.8993 64.9541 70.7618 311536.0007 -24.1300 -24.2222 PRESSURE: 42561500 -58.5991 7.79477 166.447 7.79477 -841.563 -10.5873 166.447 -10.5873 41.2885 GPRESSURE: 42561500 -135.78 82.5333 300.401 -181.433 -818.01 46.607 223.567 -62.3062 149.826 PRESSAVG: 42561500 -61.4433 14.137 57.0704 14.137 -15.2923 36.0357 57.0704 36.0357 30.4567 GPRESSAVG: 42561500 -62.5294 11.7497 57.0883 13.6123 -14.3214 34.7073 58.9367 35.7226 27.9779 TIMING: 42561500 CPU: 12566.2, 0.00894824/step Wall: 12566.2, 0.00894824/step, 18.4893 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42561500 1829.3136 10383.2643 6797.0940 77.1203 -67656.7294 -769.9132 0.0000 0.0000 21842.7737 -27497.0767 308.6713 -49339.8503 -27320.0235 309.6282 -286.2911 -267.9880 310488.7309 -15.4263 -16.2909 PRESSURE: 42562000 -270.869 -135.947 -107.877 -135.947 -36.1075 25.8818 -107.877 25.8818 -222.856 GPRESSURE: 42562000 -127.936 -78.9765 -71.0183 -2.93837 -105.911 60.0953 -34.0508 -106.984 -253.419 PRESSAVG: 42562000 35.4822 -72.4181 68.3323 -72.4181 0.184831 64.1195 68.3323 64.1195 44.8664 GPRESSAVG: 42562000 36.2889 -71.0177 68.5517 -74.4088 -0.107668 63.4996 66.5004 65.4282 45.5171 TIMING: 42562000 CPU: 12570.6, 0.00894154/step Wall: 12570.6, 0.00894155/step, 18.4742 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42562000 1889.5120 10314.5049 6817.2115 83.3315 -67832.0358 -625.7811 0.0000 0.0000 21806.0048 -27547.2522 308.1517 -49353.2570 -27393.5957 309.2826 -176.6109 -162.4219 310520.7896 26.8445 27.2328 LDB: ============= START OF LOAD BALANCING ============== 12573.5 LDB: ============== END OF LOAD BALANCING =============== 12573.5 LDB: =============== DONE WITH MIGRATION ================ 12573.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12573.8 LDB: Largest compute 2598 load 0.038905 is 13.0% of average load 0.300419 LDB: Average compute 0.011315 is 3.8% of average load 0.300419 LDB: TIME 12573.8 LOAD: AVG 0.300419 MAX 0.328675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12573.8 LOAD: AVG 0.300419 MAX 0.328675 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12573.8 LOAD: AVG 0.300419 MAX 0.318415 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12573.8 LDB: =============== DONE WITH MIGRATION ================ 12573.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42562500 177.87 19.0902 -43.3559 19.0902 561.182 -120.256 -43.3559 -120.256 -240.77 GPRESSURE: 42562500 272.535 235.125 17.647 5.12657 549.853 -77.9038 -9.43473 43.6107 -162.169 PRESSAVG: 42562500 11.2687 -27.9726 7.29525 -27.9726 -23.0087 136.562 7.29525 136.562 5.78675 GPRESSAVG: 42562500 12.7972 -30.1075 6.0679 -26.6448 -25.1176 136.914 8.21342 137.216 5.45136 TIMING: 42562500 CPU: 12575.1, 0.0089777/step Wall: 12575.1, 0.0089777/step, 18.5477 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42562500 1889.7768 10244.4639 6807.2278 83.5714 -67924.0306 -417.1433 0.0000 0.0000 21833.1138 -27483.0203 308.5348 -49316.1341 -27309.4185 309.1225 166.0938 220.0731 310259.2304 -1.9844 -2.2897 PRESSURE: 42563000 12.9321 71.6701 464.022 71.6701 -198.16 307.935 464.022 307.935 119.843 GPRESSURE: 42563000 45.4117 269.021 417.436 33.3249 -89.3361 306.614 321.478 348.19 14.9615 PRESSAVG: 42563000 16.4367 28.4762 55.5395 28.4762 -42.7061 90.1339 55.5395 90.1339 -7.22439 GPRESSAVG: 42563000 15.3791 29.1515 57.7553 29.6522 -43.5491 89.1014 57.9692 90.7018 -6.6251 TIMING: 42563000 CPU: 12579.6, 0.00892321/step Wall: 12579.6, 0.00892321/step, 18.4339 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42563000 1843.1172 10340.1123 6813.9781 84.9982 -68073.3995 -436.3853 0.0000 0.0000 22135.8578 -27291.7212 312.8130 -49427.5790 -27112.4888 310.0537 -21.7950 -9.6543 310732.1271 -11.1646 -11.5984 PRESSURE: 42563500 -43.295 150.518 -41.1032 150.518 -171.649 86.1764 -41.1032 86.1764 468.113 GPRESSURE: 42563500 -43.4519 -73.7983 -216.07 174.176 -64.7883 123.497 88.2365 73.4677 450.737 PRESSAVG: 42563500 16.8912 -31.579 -30.3476 -31.579 -18.5002 44.6703 -30.3476 44.6703 13.8248 GPRESSAVG: 42563500 16.4123 -29.6488 -30.7977 -31.4237 -16.4278 44.0606 -31.2116 45.6424 12.985 TIMING: 42563500 CPU: 12584.1, 0.00896089/step Wall: 12584.1, 0.00896089/step, 18.5105 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42563500 1861.0428 10251.5341 6831.8009 88.8460 -67938.5344 -565.9800 0.0000 0.0000 22029.0083 -27442.2823 311.3030 -49471.2906 -27273.0102 310.7710 84.3899 114.1656 309412.2139 4.0720 4.3232 LDB: ============= START OF LOAD BALANCING ============== 12587.8 LDB: ============== END OF LOAD BALANCING =============== 12587.8 LDB: =============== DONE WITH MIGRATION ================ 12587.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12588.2 LDB: Largest compute 280 load 0.038049 is 12.6% of average load 0.301299 LDB: Average compute 0.011354 is 3.8% of average load 0.301299 LDB: TIME 12588.2 LOAD: AVG 0.301299 MAX 0.323355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12588.2 LOAD: AVG 0.301299 MAX 0.323355 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12588.2 LOAD: AVG 0.301299 MAX 0.319311 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12588.2 LDB: =============== DONE WITH MIGRATION ================ 12588.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42564000 -97.5362 185.922 -117.124 185.922 306.473 262.5 -117.124 262.5 107.876 GPRESSURE: 42564000 -171.651 80.6001 17.0089 168.409 452.629 352.25 -181.2 101.247 -5.84827 PRESSAVG: 42564000 21.2931 -31.4588 29.8638 -31.4588 20.8797 43.5394 29.8638 43.5394 24.7894 GPRESSAVG: 42564000 20.6619 -30.3147 31.9085 -29.0319 17.2347 43.035 29.7417 40.7371 25.5727 TIMING: 42564000 CPU: 12588.6, 0.00903652/step Wall: 12588.6, 0.00903653/step, 18.6654 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42564000 1911.5144 10255.7874 6897.1206 78.1615 -67721.5466 -651.4418 0.0000 0.0000 21899.1810 -27331.2235 309.4684 -49230.4045 -27167.4559 309.8861 105.6042 91.7099 310095.4022 22.3208 21.1564 PRESSURE: 42564500 604.953 -31.5211 442.488 -31.5211 149.954 438.177 442.488 438.177 -651.78 GPRESSURE: 42564500 712.27 -127.71 547.493 226.439 32.7662 475.237 284.145 419.393 -584.833 PRESSAVG: 42564500 35.7928 58.5888 -5.1278 58.5888 -23.8359 35.0763 -5.1278 35.0763 -33.5824 GPRESSAVG: 42564500 37.0658 57.9311 -4.2794 58.2643 -23.8091 33.587 -5.17203 35.0045 -34.3097 TIMING: 42564500 CPU: 12593, 0.0089104/step Wall: 12593, 0.0089104/step, 18.4037 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42564500 1871.3038 10335.8299 6822.2684 82.7342 -67870.4344 -535.3094 0.0000 0.0000 22004.4017 -27289.2058 310.9553 -49293.6075 -27112.5276 310.8983 34.3757 53.4008 311379.2435 -7.2085 -7.0177 WRITING COORDINATES TO DCD FILE AT STEP 42565000 WRITING COORDINATES TO RESTART FILE AT STEP 42565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42565000 403.963 123.914 -19.6449 123.914 -292.373 -26.6791 -19.6449 -26.6791 -178.392 GPRESSURE: 42565000 609.56 32.7709 82.5625 203.98 -328.818 70.9331 220.519 -257.33 -183.468 PRESSAVG: 42565000 34.3831 -50.5888 -19.4917 -50.5888 -3.92084 7.44658 -19.4917 7.44658 4.68565 GPRESSAVG: 42565000 35.4986 -49.2329 -17.9018 -50.3556 -6.12778 6.89684 -18.2431 4.81092 4.76935 TIMING: 42565000 CPU: 12597.5, 0.00895272/step Wall: 12597.5, 0.00895272/step, 18.4899 hours remaining, 3695.937500 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: 42565000 1877.8340 10562.4963 6826.9070 72.5079 -67593.2941 -821.2206 0.0000 0.0000 22070.5127 -27004.2568 311.8896 -49074.7695 -26832.6864 311.0806 -22.2674 32.4248 311367.0020 11.7160 11.3801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42565000 LDB: ============= START OF LOAD BALANCING ============== 12602.3 LDB: ============== END OF LOAD BALANCING =============== 12602.3 LDB: =============== DONE WITH MIGRATION ================ 12602.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12602.6 LDB: Largest compute 2941 load 0.037314 is 12.4% of average load 0.301913 LDB: Average compute 0.011373 is 3.8% of average load 0.301913 LDB: TIME 12602.6 LOAD: AVG 0.301913 MAX 0.322744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12602.6 LOAD: AVG 0.301913 MAX 0.322744 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12602.6 LOAD: AVG 0.301913 MAX 0.319193 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12602.6 LDB: =============== DONE WITH MIGRATION ================ 12602.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42565500 271.143 -98.5414 61.8263 -98.5414 -159.892 153.043 61.8263 153.043 -259.858 GPRESSURE: 42565500 303.826 130.845 65.3997 -269.066 -22.3983 77.8536 87.9601 252.569 -358.565 PRESSAVG: 42565500 35.2577 6.6522 -29.4701 6.6522 -34.0657 -13.4746 -29.4701 -13.4746 21.6423 GPRESSAVG: 42565500 35.4677 6.09337 -30.4262 2.91115 -33.6552 -14.6071 -29.071 -9.2991 22.99 TIMING: 42565500 CPU: 12602.1, 0.00922196/step Wall: 12602.1, 0.00922196/step, 19.0446 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42565500 1945.3844 10423.2848 6829.8593 76.8790 -67652.7895 -710.0923 0.0000 0.0000 21905.9201 -27181.5542 309.5636 -49087.4742 -27009.9540 311.6948 -49.5358 -25.7124 310984.6253 7.6114 8.2675 PRESSURE: 42566000 -616.546 -91.0261 231.716 -91.0261 624.02 -271.174 231.716 -271.174 -125.204 GPRESSURE: 42566000 -545.284 -13.6403 112.741 -255.514 569.689 -231.17 174.807 -335.094 -125.729 PRESSAVG: 42566000 -29.3601 29.8415 -18.6463 29.8415 34.4799 18.677 -18.6463 18.677 -3.00977 GPRESSAVG: 42566000 -29.4034 29.6028 -19.0831 33.1838 33.4346 19.7461 -19.5674 17.4229 -2.28105 TIMING: 42566000 CPU: 12606.6, 0.00900794/step Wall: 12606.6, 0.00900794/step, 18.6014 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42566000 1888.9915 10209.3373 6831.8631 101.0719 -67717.8619 -508.1239 0.0000 0.0000 22115.5876 -27079.1345 312.5265 -49194.7221 -26901.6954 311.6476 -39.2434 -33.7747 311435.6923 0.7034 0.5834 PRESSURE: 42566500 -234.392 120.378 27.5765 120.378 -343.976 402.863 27.5765 402.863 -40.9269 GPRESSURE: 42566500 -172.151 130.468 62.1401 -16.4878 -295.122 464.996 134.197 450.107 -39.6978 PRESSAVG: 42566500 -17.8532 53.6985 22.6913 53.6985 2.06543 -13.1206 22.6913 -13.1206 16.7258 GPRESSAVG: 42566500 -19.9851 53.6436 21.8703 52.8765 3.71049 -11.4329 22.1844 -13.2579 17.2768 TIMING: 42566500 CPU: 12611.1, 0.00893541/step Wall: 12611.1, 0.00893541/step, 18.4504 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42566500 1864.9471 10456.3798 6795.3441 80.1779 -67781.8025 -694.8054 0.0000 0.0000 22042.9914 -27236.7676 311.5006 -49279.7590 -27055.2526 310.3898 -206.4317 -168.9902 311048.7814 0.3127 0.3341 LDB: ============= START OF LOAD BALANCING ============== 12616.6 LDB: ============== END OF LOAD BALANCING =============== 12616.6 LDB: =============== DONE WITH MIGRATION ================ 12616.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12617 LDB: Largest compute 280 load 0.037810 is 12.6% of average load 0.300723 LDB: Average compute 0.011317 is 3.8% of average load 0.300723 LDB: TIME 12617 LOAD: AVG 0.300723 MAX 0.327657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12617 LOAD: AVG 0.300723 MAX 0.327657 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12617 LOAD: AVG 0.300723 MAX 0.318308 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12617 LDB: =============== DONE WITH MIGRATION ================ 12617 Info: useSync: 1 useProxySync: 0 PRESSURE: 42567000 421.244 116.634 -55.0056 116.634 48.6291 -76.029 -55.0056 -76.029 454.444 GPRESSURE: 42567000 323.549 244.734 53.2454 3.62622 354.439 119.078 -76.5288 120.094 325.915 PRESSAVG: 42567000 43.6993 -6.80045 31.7569 -6.80045 46.5458 11.5539 31.7569 11.5539 22.53 GPRESSAVG: 42567000 44.0816 -5.83794 30.6093 -7.15148 47.3198 11.7884 29.2904 12.5253 22.4407 TIMING: 42567000 CPU: 12615.6, 0.00903806/step Wall: 12615.6, 0.00903806/step, 18.6611 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42567000 1891.8722 10352.1128 6778.6677 77.5406 -67902.8420 -597.0003 0.0000 0.0000 21909.1624 -27490.4864 309.6094 -49399.6489 -27315.2349 310.4810 308.1057 334.6343 309994.7215 37.5917 37.9474 PRESSURE: 42567500 -624.606 40.5812 -141.864 40.5812 -59.8626 268.94 -141.864 268.94 -533.223 GPRESSURE: 42567500 -610.704 -112.485 -151.677 77.931 -90.6397 195.941 39.7634 71.1521 -461.012 PRESSAVG: 42567500 -23.2881 -5.50679 6.9214 -5.50679 46.1116 -4.99585 6.9214 -4.99585 -16.8837 GPRESSAVG: 42567500 -24.9193 -5.29006 6.51639 -4.63336 45.3905 -5.08876 8.96181 -6.63901 -16.5704 TIMING: 42567500 CPU: 12620.1, 0.00899192/step Wall: 12620.1, 0.00899192/step, 18.5646 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42567500 1929.5461 10286.7958 6831.2722 93.6545 -67770.7194 -621.0777 0.0000 0.0000 21911.9171 -27338.6114 309.6484 -49250.5285 -27158.1307 310.1436 -405.8971 -387.4521 311443.2956 1.9799 1.3003 PRESSURE: 42568000 31.4872 -91.7899 -359.762 -91.7899 -111.55 122.437 -359.762 122.437 96.7864 GPRESSURE: 42568000 122.119 -43.2416 -401.204 162.763 54.533 81.2568 -336.833 211.793 -75.6278 PRESSAVG: 42568000 -14.4728 -51.8573 20.3826 -51.8573 -7.37478 68.4559 20.3826 68.4559 -0.65817 GPRESSAVG: 42568000 -14.356 -51.3762 20.5838 -50.8395 -5.03638 70.4614 19.122 66.6536 -1.72778 TIMING: 42568000 CPU: 12624.6, 0.0089427/step Wall: 12624.6, 0.0089427/step, 18.4617 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42568000 1837.1687 10370.0893 6859.0325 79.9352 -68115.7868 -475.8919 0.0000 0.0000 21912.7482 -27532.7048 309.6601 -49445.4530 -27368.6017 309.9730 5.5747 33.6746 309751.5725 -7.5019 -7.0401 PRESSURE: 42568500 229.858 -209.907 73.7045 -209.907 874.076 -206.152 73.7045 -206.152 -192.236 GPRESSURE: 42568500 232.736 -322.273 -91.0732 -350.704 840.54 -102.273 -261.651 -189.283 -109.735 PRESSAVG: 42568500 95.0611 -43.9409 22.3374 -43.9409 -74.8589 26.7804 22.3374 26.7804 1.87162 GPRESSAVG: 42568500 95.7335 -46.0101 22.454 -41.2652 -77.0766 28.8874 21.3946 27.8278 5.00958 TIMING: 42568500 CPU: 12629.1, 0.00901149/step Wall: 12629.1, 0.00901149/step, 18.6025 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42568500 1805.2579 10353.0264 6871.2767 88.6419 -68174.8925 -476.0397 0.0000 0.0000 22082.5465 -27450.1828 312.0596 -49532.7293 -27279.3546 309.3519 303.8995 321.1800 311315.7928 7.3579 7.8888 LDB: ============= START OF LOAD BALANCING ============== 12631 LDB: ============== END OF LOAD BALANCING =============== 12631 LDB: =============== DONE WITH MIGRATION ================ 12631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12631.4 LDB: Largest compute 2598 load 0.038967 is 13.0% of average load 0.300677 LDB: Average compute 0.011308 is 3.8% of average load 0.300677 LDB: TIME 12631.4 LOAD: AVG 0.300677 MAX 0.322419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12631.4 LOAD: AVG 0.300677 MAX 0.322419 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12631.4 LOAD: AVG 0.300677 MAX 0.318273 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12631.4 LDB: =============== DONE WITH MIGRATION ================ 12631.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42569000 245.785 -190.62 -83.4344 -190.62 -6.51915 -14.6751 -83.4344 -14.6751 420.473 GPRESSURE: 42569000 229.643 -265.767 -182.189 -82.5742 -45.3788 -35.6595 -155.452 138.375 474.651 PRESSAVG: 42569000 10.3769 -11.1094 31.574 -11.1094 -49.349 38.2028 31.574 38.2028 44.2662 GPRESSAVG: 42569000 10.8883 -10.4236 32.6279 -14.2404 -47.8812 37.9674 31.478 37.9016 41.938 TIMING: 42569000 CPU: 12633.6, 0.00896233/step Wall: 12633.6, 0.00896233/step, 18.4997 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42569000 1860.6265 10252.6507 6855.7229 82.8563 -67940.0433 -562.3284 0.0000 0.0000 21987.2564 -27463.2588 310.7130 -49450.5152 -27283.8882 309.2141 219.9129 219.6386 311917.3654 1.7647 1.6484 PRESSURE: 42569500 -282.373 -50.7797 -170.355 -50.7797 -3.42924 79.2095 -170.355 79.2095 224.705 GPRESSURE: 42569500 -268.553 103.002 -52.649 33.8394 60.1902 -19.2265 -77.8851 105.22 165.604 PRESSAVG: 42569500 39.1017 22.2719 27.9251 22.2719 4.34154 -8.57659 27.9251 -8.57659 -30.5122 GPRESSAVG: 42569500 40.7264 22.7001 29.6574 22.6135 2.34827 -8.63087 27.3463 -7.97331 -29.6903 TIMING: 42569500 CPU: 12638, 0.00895284/step Wall: 12638, 0.00895284/step, 18.4789 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42569500 1822.8491 10328.8089 6843.8002 78.8095 -68143.5052 -504.0409 0.0000 0.0000 22170.4744 -27402.8039 313.3022 -49573.2782 -27231.1083 309.1174 -20.3660 -14.2531 310455.7013 4.3104 4.4615 WRITING COORDINATES TO DCD FILE AT STEP 42570000 WRITING COORDINATES TO RESTART FILE AT STEP 42570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42570000 -533.57 396.301 -356.433 396.301 -475.502 -148.602 -356.433 -148.602 -224.769 GPRESSURE: 42570000 -487.455 328.547 -325.796 406.411 -349.843 -279.816 -253.514 -354.344 -301.023 PRESSAVG: 42570000 -51.6238 36.157 -32.1284 36.157 30.1334 -64.9183 -32.1284 -64.9183 6.75281 GPRESSAVG: 42570000 -54.3124 34.8267 -35.6398 36.8338 30.0309 -64.4238 -30.7679 -65.2274 7.89595 TIMING: 42570000 CPU: 12642.5, 0.00895018/step Wall: 12642.5, 0.00895018/step, 18.4722 hours remaining, 3695.937500 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: 42570000 1869.9134 10327.4439 6776.8245 99.1852 -67799.4372 -598.4246 0.0000 0.0000 21818.9128 -27505.5819 308.3341 -49324.4947 -27336.8683 308.8282 -411.2802 -379.4404 311202.4993 -4.9125 -5.4618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42570000 LDB: ============= START OF LOAD BALANCING ============== 12645.4 LDB: ============== END OF LOAD BALANCING =============== 12645.4 LDB: =============== DONE WITH MIGRATION ================ 12645.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12645.7 LDB: Largest compute 2941 load 0.036483 is 12.1% of average load 0.301832 LDB: Average compute 0.011354 is 3.8% of average load 0.301832 LDB: TIME 12645.7 LOAD: AVG 0.301832 MAX 0.32136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12645.7 LOAD: AVG 0.301832 MAX 0.32136 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12645.8 LOAD: AVG 0.301832 MAX 0.3194 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12645.8 LDB: =============== DONE WITH MIGRATION ================ 12645.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42570500 26.3033 509.29 -170.149 509.29 -229.504 147.918 -170.149 147.918 419.455 GPRESSURE: 42570500 -1.98401 403.825 -189.485 452.308 -177.747 153.857 -199.341 -168.529 520.684 PRESSAVG: 42570500 40.3392 42.5094 42.4132 42.5094 -43.5676 1.61669 42.4132 1.61669 -0.897275 GPRESSAVG: 42570500 40.3632 44.2133 42.6647 43.3629 -41.8148 2.04695 40.2225 1.97398 -1.99975 TIMING: 42570500 CPU: 12647, 0.00903283/step Wall: 12647, 0.00903283/step, 18.6415 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42570500 1831.6240 10328.7995 6816.6683 89.2834 -68021.5545 -547.1348 0.0000 0.0000 21969.6871 -27532.6270 310.4647 -49502.3141 -27367.4923 309.8709 72.0847 113.6511 309278.3018 -1.3752 -1.1504 PRESSURE: 42571000 302.647 189.413 -34.577 189.413 277.423 -160.18 -34.577 -160.18 379.953 GPRESSURE: 42571000 304.554 251.333 12.0018 -77.71 466.114 -119.653 97.6917 -116.026 296.233 PRESSAVG: 42571000 27.0193 -27.7829 87.2542 -27.7829 -86.6325 -0.756751 87.2542 -0.756751 -44.0169 GPRESSAVG: 42571000 26.1368 -26.9687 87.0884 -29.7038 -87.081 -2.86976 87.6566 -1.13963 -43.9425 TIMING: 42571000 CPU: 12651.5, 0.00891391/step Wall: 12651.5, 0.00891391/step, 18.3948 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42571000 1873.8503 10240.1674 6833.7759 86.8498 -68174.7036 -397.9149 0.0000 0.0000 21890.9741 -27647.0011 309.3524 -49537.9752 -27478.2448 309.3769 320.0079 355.6340 310705.9721 -34.5434 -34.9622 PRESSURE: 42571500 -236.276 -156.651 708.633 -156.651 -940.628 -313.742 708.633 -313.742 -438.417 GPRESSURE: 42571500 -263.803 -175.279 528.108 -48.0492 -939.265 -185.732 531.527 -243.08 -413.516 PRESSAVG: 42571500 25.2477 -32.8479 37.1968 -32.8479 -57.3513 -72.9705 37.1968 -72.9705 -14.8896 GPRESSAVG: 42571500 25.6408 -33.8675 36.8943 -34.1932 -56.7734 -72.8501 38.2446 -72.6053 -14.8892 TIMING: 42571500 CPU: 12656, 0.00899242/step Wall: 12656, 0.00899242/step, 18.5556 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42571500 1900.4327 10318.1652 6819.2133 82.5681 -67717.4488 -805.6839 0.0000 0.0000 21864.4428 -27538.3107 308.9775 -49402.7535 -27362.3104 309.0010 -538.4403 -538.8614 310946.2250 -15.6644 -15.3406 LDB: ============= START OF LOAD BALANCING ============== 12659.7 LDB: ============== END OF LOAD BALANCING =============== 12659.7 LDB: =============== DONE WITH MIGRATION ================ 12659.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12660.1 LDB: Largest compute 280 load 0.039591 is 13.2% of average load 0.300941 LDB: Average compute 0.011346 is 3.8% of average load 0.300941 LDB: TIME 12660.1 LOAD: AVG 0.300941 MAX 0.323503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12660.1 LOAD: AVG 0.300941 MAX 0.323503 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12660.1 LOAD: AVG 0.300941 MAX 0.316942 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12660.1 LDB: =============== DONE WITH MIGRATION ================ 12660.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42572000 -325.161 17.1098 -240.719 17.1098 -12.9936 -11.1269 -240.719 -11.1269 -203.602 GPRESSURE: 42572000 -272.195 57.6518 -210.23 32.6392 -47.9912 -82.8597 -226.254 402.309 -156.587 PRESSAVG: 42572000 12.7175 -53.7769 83.2319 -53.7769 0.0625229 31.5949 83.2319 31.5949 29.2607 GPRESSAVG: 42572000 12.6801 -53.9944 82.6525 -53.4179 -2.02347 33.9793 83.6619 30.1183 29.0651 TIMING: 42572000 CPU: 12660.5, 0.00898916/step Wall: 12660.5, 0.00898916/step, 18.5476 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42572000 1861.3119 10399.0677 6829.1213 78.0742 -67808.4919 -827.0588 0.0000 0.0000 21996.8480 -27471.1276 310.8486 -49467.9756 -27296.9654 309.8953 -180.5853 -158.9244 309748.2733 14.0136 13.2406 PRESSURE: 42572500 269.278 -173.873 -118.726 -173.873 -404.157 -272.578 -118.726 -272.578 115.784 GPRESSURE: 42572500 197.492 -77.0983 -84.1181 -320.886 -401.87 -90.6706 43.4963 -262.401 197.682 PRESSAVG: 42572500 13.8342 17.8832 82.9263 17.8832 -11.1265 11.1453 82.9263 11.1453 -16.0463 GPRESSAVG: 42572500 13.5796 17.0633 83.8516 16.678 -9.30355 9.90117 82.1675 9.81775 -17.3281 TIMING: 42572500 CPU: 12665, 0.0089364/step Wall: 12665, 0.00893639/step, 18.4375 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42572500 1892.4277 10261.3304 6873.3147 76.0803 -67613.6874 -840.2995 0.0000 0.0000 21941.2750 -27409.5587 310.0632 -49350.8338 -27233.0185 309.8534 -6.3650 -2.2320 310951.3107 -4.4462 -4.3507 PRESSURE: 42573000 318.907 114.644 59.8516 114.644 292.582 250.254 59.8516 250.254 566.532 GPRESSURE: 42573000 431.539 62.5095 116.31 82.4345 196.212 105.462 134.725 372.682 571.033 PRESSAVG: 42573000 64.9456 12.0415 47.1218 12.0415 -41.1447 60.5032 47.1218 60.5032 7.42685 GPRESSAVG: 42573000 65.234 11.537 46.432 10.3344 -42.5925 60.1798 46.7542 64.6468 7.86294 TIMING: 42573000 CPU: 12669.4, 0.00890975/step Wall: 12669.4, 0.00890975/step, 18.3813 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42573000 1858.9321 10333.4711 6791.8166 86.1354 -68007.3646 -561.7443 0.0000 0.0000 21869.8853 -27628.8684 309.0544 -49498.7537 -27455.8068 309.3888 392.6737 399.5946 308996.5483 10.4092 10.1681 LDB: ============= START OF LOAD BALANCING ============== 12674 LDB: ============== END OF LOAD BALANCING =============== 12674 LDB: =============== DONE WITH MIGRATION ================ 12674 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12674.4 LDB: Largest compute 2598 load 0.040909 is 13.6% of average load 0.300833 LDB: Average compute 0.011370 is 3.8% of average load 0.300833 LDB: TIME 12674.4 LOAD: AVG 0.300833 MAX 0.325488 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12674.4 LOAD: AVG 0.300833 MAX 0.325488 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12674.4 LOAD: AVG 0.300833 MAX 0.318629 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12674.4 LDB: =============== DONE WITH MIGRATION ================ 12674.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42573500 370.968 -140.73 292.07 -140.73 -95.8064 272.219 292.07 272.219 -87.2242 GPRESSURE: 42573500 467.598 -99.8122 93.1755 62.3304 -46.3667 408.277 135.607 398.901 -131.961 PRESSAVG: 42573500 70.8718 34.8026 86.1802 34.8026 -90.3032 29.2218 86.1802 29.2218 -12.0651 GPRESSAVG: 42573500 71.9344 35.9954 85.4202 31.194 -91.2098 26.982 83.1497 29.4893 -13.268 TIMING: 42573500 CPU: 12673.9, 0.00893193/step Wall: 12673.9, 0.00893193/step, 18.4258 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42573500 1891.3305 10496.4474 6833.1565 95.3239 -67717.6192 -730.7622 0.0000 0.0000 21755.2777 -27376.8455 307.4348 -49132.1231 -27211.2387 309.6236 62.6457 96.4237 310361.3839 -10.4988 -10.8478 PRESSURE: 42574000 -128.473 48.1945 -28.9234 48.1945 10.6647 324.325 -28.9234 324.325 150.563 GPRESSURE: 42574000 -220.411 109.126 -26.865 76.0242 191.943 251.814 11.8033 283.417 116.243 PRESSAVG: 42574000 52.8145 -12.1586 13.8523 -12.1586 2.21492 38.1416 13.8523 38.1416 1.41045 GPRESSAVG: 42574000 53.1637 -9.93647 12.3766 -13.3539 0.86991 38.6809 14.1443 35.5876 -0.429964 TIMING: 42574000 CPU: 12678.3, 0.00894039/step Wall: 12678.3, 0.00894039/step, 18.442 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42574000 1907.4566 10293.3236 6806.1849 85.0668 -67831.4046 -809.8187 0.0000 0.0000 21806.9680 -27742.2234 308.1653 -49549.1914 -27572.1036 309.1366 10.9185 29.2584 309763.6728 18.8133 17.8679 PRESSURE: 42574500 -384.06 -688.28 -151.507 -688.28 -1090.22 97.054 -151.507 97.054 -383.275 GPRESSURE: 42574500 -295.023 -483.007 -239.697 -716.033 -1063.62 115.342 128.288 -72.2979 -517.923 PRESSAVG: 42574500 60.945 -62.4683 20.4123 -62.4683 -78.1544 -1.25885 20.4123 -1.25885 -13.1476 GPRESSAVG: 42574500 60.8476 -58.8988 22.0265 -62.518 -75.4325 0.987551 21.6377 -2.56998 -12.5768 TIMING: 42574500 CPU: 12682.8, 0.00894441/step Wall: 12682.8, 0.00894441/step, 18.4491 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42574500 1844.6224 10244.0076 6767.0176 81.1182 -67557.8247 -897.0610 0.0000 0.0000 21750.9830 -27767.1369 307.3741 -49518.1199 -27596.9376 307.5396 -619.1849 -625.5210 310412.4339 -10.1190 -9.0539 LDB: ============= START OF LOAD BALANCING ============== 12688.4 LDB: ============== END OF LOAD BALANCING =============== 12688.4 LDB: =============== DONE WITH MIGRATION ================ 12688.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12688.7 LDB: Largest compute 2598 load 0.036926 is 12.2% of average load 0.301723 LDB: Average compute 0.011390 is 3.8% of average load 0.301723 LDB: TIME 12688.7 LOAD: AVG 0.301723 MAX 0.332129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12688.7 LOAD: AVG 0.301723 MAX 0.332129 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12688.7 LOAD: AVG 0.301723 MAX 0.319461 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12688.7 LDB: =============== DONE WITH MIGRATION ================ 12688.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42575000 WRITING COORDINATES TO RESTART FILE AT STEP 42575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42575000 917.103 238.654 -48.508 238.654 463.197 -14.9498 -48.508 -14.9498 165.593 GPRESSURE: 42575000 996.721 193.509 3.19482 167.222 470.02 103.547 -21.4536 -104.155 167.823 PRESSAVG: 42575000 84.1485 -59.4192 -75.6161 -59.4192 -39.6638 -81.4324 -75.6161 -81.4324 37.9349 GPRESSAVG: 42575000 83.9421 -61.4573 -75.6943 -57.2704 -38.6292 -82.8577 -79.7068 -79.9704 37.2394 TIMING: 42575000 CPU: 12687.3, 0.00906051/step Wall: 12687.3, 0.00906051/step, 18.6873 hours remaining, 3695.937500 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: 42575000 1865.6924 10329.6857 6863.5223 80.9607 -68112.5850 -481.8085 0.0000 0.0000 21877.7905 -27576.7420 309.1661 -49454.5325 -27406.0549 309.0959 515.2979 544.8548 309297.4848 27.4732 27.5174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42575000 PRESSURE: 42575500 75.912 275.029 39.3334 275.029 132.503 -296.005 39.3334 -296.005 -39.8984 GPRESSURE: 42575500 59.0864 226.902 26.4262 65.2288 134.925 -386.749 -2.24393 -406.779 33.2843 PRESSAVG: 42575500 35.5973 -12.2716 -27.3723 -12.2716 67.6177 -51.85 -27.3723 -51.85 13.1442 GPRESSAVG: 42575500 34.0997 -10.6376 -27.2307 -13.8315 65.9042 -51.8392 -24.2778 -50.4936 14.2119 TIMING: 42575500 CPU: 12691.8, 0.00895133/step Wall: 12691.8, 0.00895133/step, 18.4609 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42575500 1880.5540 10396.2016 6799.0207 88.8093 -67766.3601 -596.6252 0.0000 0.0000 21767.0730 -27431.3268 307.6015 -49198.3997 -27264.5494 309.5696 56.1723 75.7652 310811.7870 38.7864 38.0719 PRESSURE: 42576000 -332.21 -22.808 221.785 -22.808 737.831 338.964 221.785 338.964 -480.676 GPRESSURE: 42576000 -250.712 -43.1306 307.61 133.966 621.546 286.396 181.06 406.738 -377.914 PRESSAVG: 42576000 -54.34 -24.3969 25.5478 -24.3969 60.4811 -16.0557 25.5478 -16.0557 -12.2267 GPRESSAVG: 42576000 -55.088 -23.692 24.9865 -24.9357 60.8185 -16.3449 23.7123 -17.3922 -12.3103 TIMING: 42576000 CPU: 12696.3, 0.00895579/step Wall: 12696.3, 0.00895579/step, 18.4688 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42576000 1850.3343 10362.7600 6838.4900 82.3851 -67670.5342 -555.4815 0.0000 0.0000 21907.5241 -27184.5222 309.5863 -49092.0463 -27001.2587 310.4548 -25.0185 -2.3596 312061.7786 -2.0285 -2.1933 PRESSURE: 42576500 218.86 -159.956 211.65 -159.956 -32.3008 -216.322 211.65 -216.322 114.746 GPRESSURE: 42576500 55.7691 -225.23 157.695 -244.234 61.7571 -226.933 98.9711 -171.064 199.519 PRESSAVG: 42576500 45.0059 -10.4503 24.0168 -10.4503 22.8272 -104.215 24.0168 -104.215 -25.5618 GPRESSAVG: 42576500 45.4168 -11.3611 24.5208 -9.71159 25.1138 -103.216 22.9622 -104.265 -24.8038 TIMING: 42576500 CPU: 12700.8, 0.00901143/step Wall: 12700.8, 0.00901143/step, 18.5823 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42576500 1872.7539 10379.5449 6800.1865 85.5466 -67830.4554 -664.6618 0.0000 0.0000 22015.7439 -27341.3414 311.1156 -49357.0853 -27172.1952 310.6048 100.4352 105.6816 309746.1822 14.0904 15.2423 LDB: ============= START OF LOAD BALANCING ============== 12702.8 LDB: ============== END OF LOAD BALANCING =============== 12702.8 LDB: =============== DONE WITH MIGRATION ================ 12702.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12703.1 LDB: Largest compute 2598 load 0.037638 is 12.5% of average load 0.301745 LDB: Average compute 0.011388 is 3.8% of average load 0.301745 LDB: TIME 12703.1 LOAD: AVG 0.301745 MAX 0.330193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12703.1 LOAD: AVG 0.301745 MAX 0.330193 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12703.1 LOAD: AVG 0.301745 MAX 0.31958 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12703.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12703.1 PRESSURE: 42577000 -266.813 184.365 -110.334 184.365 -144.399 74.6285 -110.334 74.6285 -269.215 GPRESSURE: 42577000 -178.639 215.624 -180.659 188.907 -177.583 117.612 -129.211 4.51435 -267.155 PRESSAVG: 42577000 3.48645 45.3143 -13.7274 45.3143 29.0202 -106.436 -13.7274 -106.436 -6.31522 GPRESSAVG: 42577000 3.65612 46.0936 -15.5993 42.846 28.8941 -108.22 -13.8873 -104.086 -7.51996 TIMING: 42577000 CPU: 12705.3, 0.00904744/step Wall: 12705.3, 0.00904744/step, 18.6553 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42577000 1831.7282 10390.0104 6848.2934 81.4184 -67840.1653 -580.0475 0.0000 0.0000 21932.2908 -27336.4717 309.9363 -49268.7625 -27159.8123 309.8854 -226.8090 -207.7927 311195.9477 8.7305 8.3434 PRESSURE: 42577500 486.858 33.2911 193.457 33.2911 81.3863 -145.272 193.457 -145.272 724.689 GPRESSURE: 42577500 541.571 237.729 78.033 -33.5439 215.352 -283.668 279.636 -66.187 596.179 PRESSAVG: 42577500 4.78251 -46.9875 -28.6455 -46.9875 -32.0039 11.3167 -28.6455 11.3167 -12.8515 GPRESSAVG: 42577500 3.30475 -48.2025 -27.3669 -44.4523 -32.0296 10.3232 -27.4673 13.38 -13.2689 TIMING: 42577500 CPU: 12709.8, 0.00897552/step Wall: 12709.8, 0.00897552/step, 18.5058 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42577500 1866.8782 10357.8167 6834.8534 72.5241 -68147.2422 -396.0556 0.0000 0.0000 21914.2645 -27496.9609 309.6815 -49411.2255 -27330.0351 309.8373 430.9779 451.0339 310259.6439 -13.3576 -13.9979 PRESSURE: 42578000 402.727 96.1802 -223.127 96.1802 418.11 -279.117 -223.127 -279.117 -268.11 GPRESSURE: 42578000 427.705 146.129 -90.288 174.483 267.358 -253.336 -538.977 -322.422 -101.414 PRESSAVG: 42578000 27.5297 29.7013 19.1228 29.7013 -24.0369 -38.9227 19.1228 -38.9227 -15.2337 GPRESSAVG: 42578000 25.6388 27.3551 19.9679 27.18 -22.6611 -39.4656 17.7498 -39.3145 -15.8104 TIMING: 42578000 CPU: 12714.3, 0.0089773/step Wall: 12714.3, 0.0089773/step, 18.5082 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42578000 1886.7439 10366.9280 6823.5977 82.5229 -67951.3160 -613.1153 0.0000 0.0000 21886.7374 -27517.9015 309.2925 -49404.6389 -27358.6149 309.6540 184.2424 197.8830 310163.7642 -3.9136 -4.2776 LDB: ============= START OF LOAD BALANCING ============== 12717.1 LDB: ============== END OF LOAD BALANCING =============== 12717.1 LDB: =============== DONE WITH MIGRATION ================ 12717.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12717.5 LDB: Largest compute 280 load 0.037727 is 12.5% of average load 0.301484 LDB: Average compute 0.011375 is 3.8% of average load 0.301484 LDB: TIME 12717.5 LOAD: AVG 0.301484 MAX 0.331968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12717.5 LOAD: AVG 0.301484 MAX 0.331968 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12717.5 LOAD: AVG 0.301484 MAX 0.319008 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12717.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12717.5 PRESSURE: 42578500 647.596 -10.2887 -236.312 -10.2887 503.25 46.4965 -236.312 46.4965 454.697 GPRESSURE: 42578500 760.752 86.8369 -266.42 -238.141 469.136 16.6246 -261.81 -6.67176 437.237 PRESSAVG: 42578500 29.7138 -35.1594 15.5765 -35.1594 -7.31251 -8.47832 15.5765 -8.47832 -21.4815 GPRESSAVG: 42578500 32.1366 -34.6307 15.1483 -36.3437 -8.04266 -6.32794 16.772 -9.2223 -20.9121 TIMING: 42578500 CPU: 12718.8, 0.00899982/step Wall: 12718.8, 0.00899982/step, 18.5534 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42578500 1811.4302 10231.0132 6791.8994 76.3290 -67991.0284 -377.0190 0.0000 0.0000 21773.2063 -27684.1693 307.6882 -49457.3756 -27506.8433 308.5884 535.1811 555.7082 309924.6961 0.3066 1.0606 PRESSURE: 42579000 -79.0042 115.23 90.2567 115.23 -475.11 94.5984 90.2567 94.5984 -47.3645 GPRESSURE: 42579000 -85.1101 54.6707 148.431 60.3166 -392.043 -7.63203 153.206 73.392 -10.131 PRESSAVG: 42579000 -52.5166 -49.4241 0.0823591 -49.4241 33.3009 -19.5222 0.0823592 -19.5222 -28.8173 GPRESSAVG: 42579000 -52.9177 -50.8014 2.87227 -48.0845 31.7912 -21.7668 -1.68764 -20.4662 -31.2412 TIMING: 42579000 CPU: 12723.3, 0.00898602/step Wall: 12723.3, 0.00898602/step, 18.5237 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42579000 1831.2475 10313.7354 6815.8538 82.2433 -67636.8766 -613.4778 0.0000 0.0000 21825.9389 -27381.3357 308.4334 -49207.2746 -27209.7300 308.4145 -200.4928 -162.4280 311743.5565 -16.0110 -17.4559 PRESSURE: 42579500 -291.865 19.3596 -115.398 19.3596 680.009 -16.4146 -115.398 -16.4146 60.4178 GPRESSURE: 42579500 -243.311 -148.549 121.534 93.4579 678.275 48.149 -138.182 -3.12397 60.8825 PRESSAVG: 42579500 5.92092 -17.1112 34.4114 -17.1112 -59.1936 -58.3811 34.4114 -58.3811 19.086 GPRESSAVG: 42579500 5.31695 -16.0122 33.1947 -18.497 -58.4216 -59.982 35.1834 -58.2341 17.7657 TIMING: 42579500 CPU: 12727.8, 0.00896168/step Wall: 12727.8, 0.00896168/step, 18.4723 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42579500 1830.0590 10456.1661 6916.7021 91.6488 -68067.7098 -604.5837 0.0000 0.0000 21998.3952 -27379.3223 310.8704 -49377.7175 -27213.7326 309.7350 149.5206 165.2821 310028.1721 -11.3956 -11.7797 LDB: ============= START OF LOAD BALANCING ============== 12731.5 LDB: ============== END OF LOAD BALANCING =============== 12731.5 LDB: =============== DONE WITH MIGRATION ================ 12731.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12731.9 LDB: Largest compute 2506 load 0.036399 is 12.1% of average load 0.301747 LDB: Average compute 0.011410 is 3.8% of average load 0.301747 LDB: TIME 12731.9 LOAD: AVG 0.301747 MAX 0.327058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12731.9 LOAD: AVG 0.301747 MAX 0.327058 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12731.9 LOAD: AVG 0.301747 MAX 0.319225 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12731.9 LDB: =============== DONE WITH MIGRATION ================ 12731.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42580000 WRITING COORDINATES TO RESTART FILE AT STEP 42580000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42580000 -35.9893 -29.1719 49.8613 -29.1719 -273.344 68.0695 49.8613 68.0695 -455.787 GPRESSURE: 42580000 -17.8543 48.0423 -18.3893 112.794 -227.327 110.732 -11.505 65.4039 -518.281 PRESSAVG: 42580000 -30.7368 -36.7492 21.3259 -36.7492 -33.4727 14.7657 21.3259 14.7657 -18.8813 GPRESSAVG: 42580000 -30.903 -39.7837 22.1992 -35.3842 -31.6551 16.0078 22.4312 13.7138 -19.1898 TIMING: 42580000 CPU: 12732.3, 0.00901052/step Wall: 12732.3, 0.00901052/step, 18.5717 hours remaining, 3695.937500 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: 42580000 1829.8743 10439.2942 6851.7607 89.0762 -67611.0445 -839.1133 0.0000 0.0000 21898.9387 -27341.2135 309.4650 -49240.1522 -27171.5968 310.4524 -255.0400 -254.4875 311021.7409 -27.6969 -27.2493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42580000 WRITING VELOCITIES TO RESTART FILE AT STEP 42580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42580500 34.9612 -97.5518 -47.7304 -97.5518 -85.0689 375.038 -47.7304 375.038 -66.5994 GPRESSURE: 42580500 215.177 6.36641 -13.5974 148.914 -28.3844 383.682 -95.1563 305.178 -233.176 PRESSAVG: 42580500 15.2228 71.4893 -72.5489 71.4893 20.2418 54.2363 -72.5489 54.2363 33.1404 GPRESSAVG: 42580500 13.7787 72.976 -72.5171 70.6344 20.4458 55.2756 -72.4854 54.3014 32.381 TIMING: 42580500 CPU: 12736.8, 0.00906395/step Wall: 12736.8, 0.00906395/step, 18.6806 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42580500 1860.9268 10396.4630 6822.8869 83.5639 -67804.5972 -635.2762 0.0000 0.0000 21817.7751 -27458.2576 308.3180 -49276.0327 -27280.0395 310.0475 -38.9024 -15.4612 311928.1541 22.8683 22.2018 PRESSURE: 42581000 -674.832 136.725 20.513 136.725 0.419939 11.5269 20.513 11.5269 86.6202 GPRESSURE: 42581000 -480.245 74.5892 194.244 -87.2494 -249.569 75.4052 -0.38451 0.877553 180.119 PRESSAVG: 42581000 -52.6377 46.623 -6.56965 46.623 16.7079 17.9142 -6.56965 17.9142 -28.3001 GPRESSAVG: 42581000 -52.7144 46.3278 -4.73651 46.6333 14.7219 19.04 -7.1436 17.1218 -27.414 TIMING: 42581000 CPU: 12741.3, 0.00895378/step Wall: 12741.3, 0.00895378/step, 18.4523 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42581000 1896.6286 10447.2579 6858.5276 81.7421 -67833.5300 -630.0172 0.0000 0.0000 21836.6945 -27342.6965 308.5854 -49179.3911 -27172.7174 309.6936 -195.9307 -183.2320 310741.0718 -21.4100 -21.8022 LDB: ============= START OF LOAD BALANCING ============== 12745.9 LDB: ============== END OF LOAD BALANCING =============== 12745.9 LDB: =============== DONE WITH MIGRATION ================ 12745.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12746.3 LDB: Largest compute 2598 load 0.039621 is 13.1% of average load 0.301647 LDB: Average compute 0.011368 is 3.8% of average load 0.301647 LDB: TIME 12746.3 LOAD: AVG 0.301647 MAX 0.33144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12746.3 LOAD: AVG 0.301647 MAX 0.33144 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12746.3 LOAD: AVG 0.301647 MAX 0.319145 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12746.3 LDB: =============== DONE WITH MIGRATION ================ 12746.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42581500 -226.449 218.231 111 218.231 -489.973 -391.428 111 -391.428 396.712 GPRESSURE: 42581500 -304.927 237.673 62.8827 379.08 -334.138 -503.465 315.24 -250.196 430.07 PRESSAVG: 42581500 49.9663 57.6142 14.0949 57.6142 -67.7083 -30.9337 14.0949 -30.9337 45.2017 GPRESSAVG: 42581500 48.7995 56.7611 12.3392 58.2536 -67.239 -32.2927 16.6909 -30.6163 44.4028 TIMING: 42581500 CPU: 12745.8, 0.00904518/step Wall: 12745.8, 0.00904518/step, 18.6393 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42581500 1854.2101 10456.7440 6807.3366 86.1816 -67991.7973 -461.5512 0.0000 0.0000 22037.3130 -27211.5633 311.4204 -49248.8763 -27042.0797 310.6636 -106.5698 -69.6651 309890.1610 9.1533 8.6544 PRESSURE: 42582000 19.334 277.612 -120.274 277.612 91.6389 88.4976 -120.274 88.4976 124.852 GPRESSURE: 42582000 108.479 212.069 -64.9713 108.131 129.295 -47.8993 -217.526 -34.4014 40.6485 PRESSAVG: 42582000 44.3146 43.1536 10.3249 43.1536 -57.7296 16.7872 10.3249 16.7872 -11.3319 GPRESSAVG: 42582000 41.9077 42.6863 10.7503 42.7907 -56.7801 14.8758 9.05352 16.7788 -10.8779 TIMING: 42582000 CPU: 12750.3, 0.00895758/step Wall: 12750.3, 0.00895758/step, 18.4576 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42582000 1910.6696 10349.9549 6854.4617 79.0137 -68101.2720 -458.1470 0.0000 0.0000 21978.4538 -27386.8653 310.5886 -49365.3191 -27218.2750 310.8136 78.6083 92.8077 311500.3459 -8.2489 -8.5834 PRESSURE: 42582500 51.785 -442.94 505.322 -442.94 -181.356 202.366 505.322 202.366 10.9974 GPRESSURE: 42582500 168.687 -396.943 351.418 -459.753 -245.116 271.365 469.876 376.782 31.2198 PRESSAVG: 42582500 -24.8478 1.31003 76.1839 1.31003 -27.5006 -0.983121 76.1839 -0.983121 -3.63364 GPRESSAVG: 42582500 -25.2728 1.70175 74.5797 0.763826 -26.1606 -0.20803 75.6522 0.0555646 -6.10919 TIMING: 42582500 CPU: 12754.8, 0.00893378/step Wall: 12754.8, 0.00893378/step, 18.4073 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42582500 1832.1618 10384.1253 6821.1854 86.4304 -67823.0329 -673.4249 0.0000 0.0000 21913.0307 -27459.5242 309.6641 -49372.5549 -27283.7814 309.0145 -39.5247 -15.0697 312550.3011 -18.6607 -19.1808 LDB: ============= START OF LOAD BALANCING ============== 12760.3 LDB: ============== END OF LOAD BALANCING =============== 12760.3 LDB: =============== DONE WITH MIGRATION ================ 12760.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12760.6 LDB: Largest compute 2940 load 0.037873 is 12.6% of average load 0.299921 LDB: Average compute 0.011336 is 3.8% of average load 0.299921 LDB: TIME 12760.6 LOAD: AVG 0.299921 MAX 0.333095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12760.6 LOAD: AVG 0.299921 MAX 0.333095 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12760.6 LOAD: AVG 0.299921 MAX 0.317798 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12760.7 LDB: =============== DONE WITH MIGRATION ================ 12760.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42583000 447.37 -37.2709 754.536 -37.2709 -530.535 195.664 754.536 195.664 -70.717 GPRESSURE: 42583000 261.132 -16.7558 658.095 -77.8311 -314.025 227.516 440.341 50.4733 -0.881478 PRESSAVG: 42583000 -18.0215 -1.38265 41.0762 -1.38265 -10.9926 0.168846 41.0762 0.168846 12.4706 GPRESSAVG: 42583000 -16.9356 -2.42532 40.1607 1.89016 -11.1532 -0.547727 40.2823 0.578949 12.6802 TIMING: 42583000 CPU: 12759.2, 0.00896775/step Wall: 12759.2, 0.00896775/step, 18.476 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42583000 1879.0210 10423.1201 6888.1898 88.5163 -67869.4839 -582.7118 0.0000 0.0000 22052.2388 -27121.1096 311.6313 -49173.3485 -26958.9628 309.7511 -51.2942 -17.9249 310007.0920 -5.5145 -5.1362 PRESSURE: 42583500 270.892 -101.022 25.3136 -101.022 144.446 -15.4098 25.3136 -15.4098 494.691 GPRESSURE: 42583500 236.724 109.019 30.3073 -48.5427 112.982 -55.9861 162.906 -155.35 584.978 PRESSAVG: 42583500 93.4938 2.02075 -29.4935 2.02075 -45.2543 29.1788 -29.4935 29.1788 -4.41149 GPRESSAVG: 42583500 92.5658 3.66032 -30.5325 2.87664 -45.0528 28.4921 -27.1058 27.8679 -3.54298 TIMING: 42583500 CPU: 12763.7, 0.00896539/step Wall: 12763.7, 0.00896539/step, 18.4699 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42583500 1883.9799 10285.1612 6823.5454 79.8811 -67863.6894 -447.2201 0.0000 0.0000 21929.6754 -27308.6665 309.8993 -49238.3419 -27134.9829 309.9439 303.3431 311.5612 309919.0178 14.6093 14.6567 PRESSURE: 42584000 -265.566 294.604 32.0866 294.604 -770.792 46.4348 32.0866 46.4348 -133.984 GPRESSURE: 42584000 -344.861 406.377 134.326 172.623 -608.357 -10.5322 6.10188 -57.1164 -232.528 PRESSAVG: 42584000 62.8877 11.3251 34.309 11.3251 -24.1373 -29.8569 34.309 -29.8569 13.1446 GPRESSAVG: 42584000 60.0463 11.0158 36.1215 10.9528 -24.0158 -29.6668 32.2515 -30.8099 15.0472 TIMING: 42584000 CPU: 12768.2, 0.00891922/step Wall: 12768.2, 0.00891922/step, 18.3736 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42584000 1859.1636 10405.8034 6870.2702 87.6315 -67489.6184 -825.8389 0.0000 0.0000 21944.9001 -27147.6885 310.1145 -49092.5886 -26979.5248 310.0649 -390.1142 -395.2487 311488.6117 17.2983 17.0259 PRESSURE: 42584500 73.5043 216.714 -19.4439 216.714 13.0004 161.177 -19.4439 161.177 16.3063 GPRESSURE: 42584500 91.4 338.718 -36.8906 288.84 105.437 105.932 -77.7136 41.5909 -30.2039 PRESSAVG: 42584500 2.3649 14.9835 -13.8916 14.9835 -28.1293 12.1856 -13.8916 12.1856 -5.52608 GPRESSAVG: 42584500 2.19477 16.4432 -16.7621 16.5507 -29.4318 12.2827 -11.943 10.376 -6.88796 TIMING: 42584500 CPU: 12772.7, 0.00897858/step Wall: 12772.7, 0.00897858/step, 18.4946 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42584500 1820.6457 10192.7525 6855.6358 79.4492 -67670.3633 -612.1744 0.0000 0.0000 21752.5256 -27581.5288 307.3959 -49334.0545 -27412.4685 310.3166 34.2703 55.5445 310639.4877 -10.4302 -11.3750 LDB: ============= START OF LOAD BALANCING ============== 12774.6 LDB: ============== END OF LOAD BALANCING =============== 12774.6 LDB: =============== DONE WITH MIGRATION ================ 12774.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12775 LDB: Largest compute 2598 load 0.038116 is 12.6% of average load 0.301410 LDB: Average compute 0.011388 is 3.8% of average load 0.301410 LDB: TIME 12775 LOAD: AVG 0.30141 MAX 0.332417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12775 LOAD: AVG 0.30141 MAX 0.332417 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12775 LOAD: AVG 0.30141 MAX 0.319325 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12775 LDB: =============== DONE WITH MIGRATION ================ 12775 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42585000 WRITING COORDINATES TO RESTART FILE AT STEP 42585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42585000 -73.726 -634.685 140.51 -634.685 -160.927 89.7672 140.51 89.7672 -325.057 GPRESSURE: 42585000 -2.6725 -635.707 168.682 -427.004 -139.997 -10.3087 -2.98273 151.228 -434.841 PRESSAVG: 42585000 1.65914 24.26 35.3232 24.26 -21.0975 4.73351 35.3232 4.73351 -15.1081 GPRESSAVG: 42585000 2.30854 24.0167 35.1855 26.0373 -21.447 6.68307 34.019 3.47154 -13.8227 TIMING: 42585000 CPU: 12777.2, 0.00896243/step Wall: 12777.2, 0.00896243/step, 18.4601 hours remaining, 3695.937500 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: 42585000 1879.5530 10229.1782 6824.4202 79.9574 -67683.9630 -726.7846 0.0000 0.0000 21828.4591 -27569.1796 308.4690 -49397.6387 -27394.1089 308.7110 -186.5700 -192.5035 309770.5354 -11.5155 -10.9870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42585000 PRESSURE: 42585500 -721.114 227.168 41.0242 227.168 40.4693 -190.405 41.0242 -190.405 -512.492 GPRESSURE: 42585500 -611.274 231.311 102.704 63.3942 -14.8677 -128.84 182.814 -264.053 -501.252 PRESSAVG: 42585500 43.2791 -10.69 -22.7769 -10.69 -29.5231 44.6713 -22.7769 44.6713 -15.8167 GPRESSAVG: 42585500 42.1065 -13.2019 -21.7694 -10.3342 -31.2516 44.433 -23.1199 43.1578 -15.1031 TIMING: 42585500 CPU: 12781.6, 0.00897079/step Wall: 12781.6, 0.00897079/step, 18.4761 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42585500 1914.7578 10288.0338 6835.2052 72.4672 -68084.5575 -457.6105 0.0000 0.0000 21948.6202 -27483.0838 310.1670 -49431.7040 -27315.5300 309.9908 -397.7123 -375.7981 309768.0917 -0.6869 -1.4161 PRESSURE: 42586000 -161.295 -284.05 84.6025 -284.05 137.894 -118.814 84.6025 -118.814 269.435 GPRESSURE: 42586000 8.75473 -527.429 -45.6631 -267.945 179.024 -116.071 156.924 -144.13 113.037 PRESSAVG: 42586000 34.2426 -20.4892 15.8455 -20.4892 -5.84479 42.1432 15.8455 42.1432 3.55108 GPRESSAVG: 42586000 34.6573 -19.9741 16.5988 -23.8891 -6.76875 43.4945 16.707 42.8981 4.9546 TIMING: 42586000 CPU: 12786.1, 0.00896148/step Wall: 12786.1, 0.00896148/step, 18.4557 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42586000 1817.3633 10291.6783 6890.6671 86.8631 -68327.4168 -423.8826 0.0000 0.0000 21740.5730 -27924.1547 307.2270 -49664.7276 -27754.5018 308.8133 82.0114 100.2719 310696.4991 10.6496 10.9477 LDB: ============= START OF LOAD BALANCING ============== 12789 LDB: ============== END OF LOAD BALANCING =============== 12789 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12789 LDB: ============= START OF LOAD BALANCING ============== 12789.3 LDB: Largest compute 2580 load 0.037557 is 12.5% of average load 0.301572 LDB: Average compute 0.011341 is 3.8% of average load 0.301572 LDB: TIME 12789.3 LOAD: AVG 0.301572 MAX 0.324214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12789.3 LOAD: AVG 0.301572 MAX 0.324214 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12789.3 LOAD: AVG 0.301572 MAX 0.31921 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12789.4 LDB: =============== DONE WITH MIGRATION ================ 12789.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42586500 149.017 42.318 445.242 42.318 262.658 460.721 445.242 460.721 309.644 GPRESSURE: 42586500 339.522 68.2969 342.96 148.553 195.454 471.483 417.523 373.662 275.774 PRESSAVG: 42586500 -47.2614 23.6977 21.678 23.6977 25.4478 62.0774 21.678 62.0774 12.3282 GPRESSAVG: 42586500 -49.1482 22.1422 21.3704 24.7513 25.0877 62.2087 19.3073 65.2456 13.2505 TIMING: 42586500 CPU: 12790.6, 0.00903698/step Wall: 12790.6, 0.00903698/step, 18.6099 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42586500 1890.3891 10358.7578 6799.9648 85.5662 -67935.4764 -441.2749 0.0000 0.0000 21734.5992 -27507.4743 307.1426 -49242.0735 -27337.2231 307.7010 240.4397 270.2498 311289.7800 -3.1618 -3.6033 PRESSURE: 42587000 93.9692 -68.4196 76.3994 -68.4196 490.297 123.487 76.3994 123.487 486.884 GPRESSURE: 42587000 213.574 6.55551 82.3433 -163.224 347.12 122.219 22.3786 69.2677 525.127 PRESSAVG: 42587000 34.0987 -18.5541 -26.3514 -18.5541 30.1581 -22.4151 -26.3514 -22.4151 0.186844 GPRESSAVG: 42587000 34.845 -17.8165 -25.3327 -19.4044 29.7289 -22.5578 -27.999 -22.5668 -0.381189 TIMING: 42587000 CPU: 12795.2, 0.00901578/step Wall: 12795.2, 0.00901578/step, 18.565 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42587000 1841.9458 10341.1783 6873.0514 80.4260 -68286.8084 -237.7593 0.0000 0.0000 21984.7286 -27403.2375 310.6773 -49387.9661 -27224.0244 309.8010 357.0501 361.9404 311124.9880 21.4812 21.3976 PRESSURE: 42587500 -154.001 64.3216 -68.7218 64.3216 174.74 -227.92 -68.7218 -227.92 698.73 GPRESSURE: 42587500 121.73 6.26832 47.7931 193.188 92.021 -158.855 -24.5467 -7.1125 561.513 PRESSAVG: 42587500 20.657 -5.98181 25.0382 -5.98181 -10.7333 38.4545 25.0382 38.4545 -9.17938 GPRESSAVG: 42587500 20.4227 -7.98866 22.8292 -4.15441 -10.9877 38.1781 25.9039 38.8825 -8.75458 TIMING: 42587500 CPU: 12799.7, 0.009027/step Wall: 12799.7, 0.00902699/step, 18.5868 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42587500 1868.9694 10395.3179 6822.4571 74.4471 -68125.8247 -417.3030 0.0000 0.0000 21851.1514 -27530.7847 308.7897 -49381.9361 -27375.0669 308.6534 239.8229 258.4213 308929.1884 0.2481 0.2268 LDB: ============= START OF LOAD BALANCING ============== 12803.4 LDB: ============== END OF LOAD BALANCING =============== 12803.4 LDB: =============== DONE WITH MIGRATION ================ 12803.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12803.8 LDB: Largest compute 2598 load 0.037524 is 12.4% of average load 0.301948 LDB: Average compute 0.011405 is 3.8% of average load 0.301948 LDB: TIME 12803.8 LOAD: AVG 0.301948 MAX 0.328661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12803.8 LOAD: AVG 0.301948 MAX 0.328661 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12803.8 LOAD: AVG 0.301948 MAX 0.320024 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12803.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12803.8 PRESSURE: 42588000 -173.422 -135.6 -58.5646 -135.6 -346.055 324.992 -58.5646 324.992 -365.103 GPRESSURE: 42588000 -208.72 -131.072 -85.0205 -127.787 -335.308 244.019 -123.429 272.861 -331.754 PRESSAVG: 42588000 50.3094 3.38674 -1.05862 3.38674 -47.0126 41.6938 -1.05862 41.6938 13.2088 GPRESSAVG: 42588000 46.7448 2.58701 -1.02804 6.3347 -47.0794 42.8386 -0.859563 41.0689 13.7268 TIMING: 42588000 CPU: 12804.2, 0.0090225/step Wall: 12804.2, 0.0090225/step, 18.5763 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42588000 1852.4540 10300.0946 6810.2220 76.0213 -67875.5378 -766.6334 0.0000 0.0000 21766.9673 -27836.4120 307.6000 -49603.3793 -27668.5448 308.6014 -294.8597 -291.9274 310289.6114 5.5018 4.4641 PRESSURE: 42588500 212.43 -34.557 247.836 -34.557 -143.925 66.1905 247.836 66.1905 13.3716 GPRESSURE: 42588500 124.677 125.287 149.757 -31.1235 24.5856 35.4206 65.6549 28.8815 -16.8956 PRESSAVG: 42588500 22.4328 0.266271 36.2057 0.266271 -39.1304 57.3906 36.2057 57.3906 -17.2206 GPRESSAVG: 42588500 22.7605 0.90562 35.2789 0.653056 -41.0312 58.5443 34.8389 57.7979 -15.8246 TIMING: 42588500 CPU: 12808.7, 0.00898193/step Wall: 12808.7, 0.00898193/step, 18.4915 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42588500 1873.8735 10209.7008 6839.4309 88.8200 -68110.0887 -590.3927 0.0000 0.0000 22181.1422 -27507.5142 313.4529 -49688.6564 -27332.7595 308.9577 27.2922 44.1224 308807.1528 -11.3061 -11.3651 PRESSURE: 42589000 -256.648 0.00439799 7.10989 0.00439793 -1111 -165.146 7.10989 -165.146 -444.45 GPRESSURE: 42589000 -387.078 -37.3361 77.3254 19.3737 -1215.39 -178.133 67.4896 -56.0146 -135.309 PRESSAVG: 42589000 53.9758 23.8459 14.354 23.8459 -48.0871 33.2405 14.354 33.2405 -14.2456 GPRESSAVG: 42589000 54.5855 22.448 14.3894 23.5372 -48.7822 35.0652 13.6025 33.8948 -13.5814 TIMING: 42589000 CPU: 12813.1, 0.00890199/step Wall: 12813.1, 0.00890199/step, 18.3257 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42589000 1862.0847 10268.9466 6812.0174 75.5866 -67723.2721 -741.3828 0.0000 0.0000 21967.5876 -27478.4320 310.4351 -49446.0196 -27314.4381 310.4536 -604.0328 -579.2590 310222.1024 -2.7856 -2.5927 LDB: ============= START OF LOAD BALANCING ============== 12817.8 LDB: ============== END OF LOAD BALANCING =============== 12817.8 LDB: =============== DONE WITH MIGRATION ================ 12817.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12818.1 LDB: Largest compute 104 load 0.039435 is 13.0% of average load 0.302319 LDB: Average compute 0.011407 is 3.8% of average load 0.302319 LDB: TIME 12818.1 LOAD: AVG 0.302319 MAX 0.33466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12818.1 LOAD: AVG 0.302319 MAX 0.33466 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12818.1 LOAD: AVG 0.302319 MAX 0.320366 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12818.1 LDB: =============== DONE WITH MIGRATION ================ 12818.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42589500 331.891 -78.8096 64.2932 -78.8096 -659.268 -206.841 64.2932 -206.841 32.2738 GPRESSURE: 42589500 277.209 -95.0591 -87.0597 -169.197 -483.103 -46.2301 25.5801 -6.56985 -18.4532 PRESSAVG: 42589500 38.7518 -23.1836 18.4122 -23.1836 -19.8632 71.9314 18.4122 71.9314 -3.61266 GPRESSAVG: 42589500 39.172 -22.4889 16.8401 -24.1966 -19.8695 71.7164 18.3768 71.0829 -4.30042 TIMING: 42589500 CPU: 12817.6, 0.00900318/step Wall: 12817.6, 0.00900318/step, 18.5328 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42589500 1891.0565 10365.0305 6859.5361 87.8351 -67816.6777 -671.2117 0.0000 0.0000 21799.9864 -27484.4448 308.0666 -49284.4312 -27319.9525 309.9863 -98.3675 -74.7822 309189.1320 5.0920 5.0007 PRESSURE: 42590000 -488.792 -119.426 -158.972 -119.426 -507.698 33.1027 -158.972 33.1027 242.035 GPRESSURE: 42590000 -365.135 -293.865 -20.2892 28.4233 -441.095 16.03 -219.914 -230.793 49.4223 PRESSAVG: 42590000 70.2427 -28.6293 26.1783 -28.6293 -29.4728 35.76 26.1783 35.76 22.1141 GPRESSAVG: 42590000 67.5288 -30.7513 28.8053 -28.3091 -30.5478 34.9387 26.6118 35.4671 21.61 TIMING: 42590000 CPU: 12822.1, 0.00901849/step Wall: 12822.1, 0.00901849/step, 18.5631 hours remaining, 3695.937500 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: 42590000 1851.9215 10334.1355 6887.8541 89.3413 -68099.8042 -705.3422 0.0000 0.0000 21862.0542 -27779.8398 308.9437 -49641.8939 -27603.1470 309.6820 -251.4851 -252.2691 309796.3133 20.9613 19.5303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42590000 WRITING COORDINATES TO DCD FILE AT STEP 42590000 WRITING COORDINATES TO RESTART FILE AT STEP 42590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42590500 439.04 -277.509 175.709 -277.509 -400.688 332.923 175.709 332.923 304.942 GPRESSURE: 42590500 377.223 -101.483 159.555 -190.704 -220.936 401.941 159.119 132.88 226.428 PRESSAVG: 42590500 28.9431 -76.6344 23.0229 -76.6344 -43.1396 15.3431 23.0229 15.3431 -12.0267 GPRESSAVG: 42590500 30.4869 -76.8956 22.1962 -77.5018 -43.3139 15.8572 23.8776 14.4719 -14.9889 TIMING: 42590500 CPU: 12826.7, 0.00919814/step Wall: 12826.7, 0.00919813/step, 18.9315 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42590500 1840.8205 10309.6280 6819.0012 85.8609 -68037.7068 -626.6520 0.0000 0.0000 21820.5002 -27788.5481 308.3565 -49609.0483 -27611.1154 308.1753 114.4316 127.5719 309414.5017 -8.7411 -9.2720 LDB: ============= START OF LOAD BALANCING ============== 12832.3 LDB: ============== END OF LOAD BALANCING =============== 12832.3 LDB: =============== DONE WITH MIGRATION ================ 12832.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12832.7 LDB: Largest compute 280 load 0.037575 is 12.4% of average load 0.302534 LDB: Average compute 0.011412 is 3.8% of average load 0.302534 LDB: TIME 12832.7 LOAD: AVG 0.302534 MAX 0.3335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12832.7 LOAD: AVG 0.302534 MAX 0.3335 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12832.7 LOAD: AVG 0.302534 MAX 0.32013 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12832.7 LDB: =============== DONE WITH MIGRATION ================ 12832.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42591000 135.135 283.134 -179.314 283.134 176.715 -4.76939 -179.314 -4.76939 -5.09459 GPRESSURE: 42591000 -29.3373 247.882 -165.902 279.9 328.244 -100.135 -207.535 20.088 55.9594 PRESSAVG: 42591000 0.473074 -40.1446 23.4453 -40.1446 15.358 -11.0234 23.4453 -11.0234 15.0049 GPRESSAVG: 42591000 -0.144384 -39.119 25.1958 -39.784 16.0012 -10.1707 22.0275 -11.4089 17.6241 TIMING: 42591000 CPU: 12831.3, 0.00906568/step Wall: 12831.3, 0.00906568/step, 18.6577 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42591000 1864.4237 10342.2122 6821.2858 82.6071 -67909.1186 -670.6444 0.0000 0.0000 21879.6972 -27589.5370 309.1930 -49469.2342 -27417.9479 308.8676 102.2518 118.2887 309495.0237 10.2787 11.1603 PRESSURE: 42591500 -298.828 312.171 279.18 312.171 -50.7635 -229.786 279.18 -229.786 44.4265 GPRESSURE: 42591500 -348.186 336.303 247.344 231.4 75.4075 -154.251 96.1335 -30.8148 0.211417 PRESSAVG: 42591500 -68.3095 20.4779 23.4997 20.4779 -46.836 -33.4986 23.4997 -33.4986 -20.304 GPRESSAVG: 42591500 -67.8199 22.1393 24.6598 21.6518 -45.8154 -33.8315 23.6806 -36.1607 -20.443 TIMING: 42591500 CPU: 12835.8, 0.00899415/step Wall: 12835.8, 0.00899415/step, 18.5092 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42591500 1871.7960 10228.8195 6835.9213 84.3678 -67664.7259 -668.6525 0.0000 0.0000 22007.6803 -27304.7934 311.0016 -49312.4737 -27132.0894 309.2707 -101.7217 -90.8558 309909.5000 -45.1499 -44.6928 PRESSURE: 42592000 82.1279 -7.97525 87.3264 -7.97525 -458.998 -67.433 87.3264 -67.433 -256.388 GPRESSURE: 42592000 37.3169 -43.511 -5.3587 -9.03005 -353.998 93.2146 -6.8129 -81.0133 -241.53 PRESSAVG: 42592000 -1.51583 -5.35761 -4.80797 -5.35761 -4.63768 -26.935 -4.80797 -26.935 11.8817 GPRESSAVG: 42592000 -3.17915 -5.07588 -4.51886 -5.57262 -5.13487 -25.043 -2.85075 -27.3571 12.2724 TIMING: 42592000 CPU: 12840.2, 0.00894904/step Wall: 12840.2, 0.00894904/step, 18.4151 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42592000 1871.1411 10388.4359 6879.0118 89.2603 -67598.7398 -720.5952 0.0000 0.0000 21894.5350 -27196.9508 309.4027 -49091.4858 -27031.1458 310.2713 -211.0860 -186.0705 310567.7304 1.9094 1.3195 PRESSURE: 42592500 -189.539 -100.518 150.626 -100.518 -101.77 260.779 150.626 260.779 89.0446 GPRESSURE: 42592500 -194.832 255.411 272.86 -249.4 -20.4015 116.106 303.777 -0.843838 101.943 PRESSAVG: 42592500 -48.8436 14.1645 73.6021 14.1645 -12.9457 45.294 73.6021 45.294 -17.4431 GPRESSAVG: 42592500 -48.4819 13.6355 73.1285 11.6425 -13.5626 44.4109 72.3464 46.3928 -17.0428 TIMING: 42592500 CPU: 12844.7, 0.00894817/step Wall: 12844.7, 0.00894817/step, 18.4121 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42592500 1827.3196 10354.6623 6932.8706 87.6497 -67597.9979 -846.6463 0.0000 0.0000 21965.1832 -27276.9587 310.4011 -49242.1420 -27106.8059 310.7063 -67.4215 -37.7636 310218.9729 -26.4108 -26.3624 LDB: ============= START OF LOAD BALANCING ============== 12846.7 LDB: ============== END OF LOAD BALANCING =============== 12846.7 LDB: =============== DONE WITH MIGRATION ================ 12846.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12847 LDB: Largest compute 2598 load 0.037898 is 12.5% of average load 0.302298 LDB: Average compute 0.011359 is 3.8% of average load 0.302298 LDB: TIME 12847 LOAD: AVG 0.302298 MAX 0.327526 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12847 LOAD: AVG 0.302298 MAX 0.327526 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12847 LOAD: AVG 0.302298 MAX 0.32007 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12847 LDB: =============== DONE WITH MIGRATION ================ 12847 Info: useSync: 1 useProxySync: 0 PRESSURE: 42593000 311.629 -190.073 -171.814 -190.073 -963.419 77.3699 -171.814 77.3699 -553.916 GPRESSURE: 42593000 324.039 -303.987 -200.103 -120.001 -1000.52 107.644 128.143 202.069 -474.051 PRESSAVG: 42593000 -17.5364 -0.185316 110.432 -0.185316 19.0829 -1.37504 110.432 -1.37504 -7.35041 GPRESSAVG: 42593000 -17.6501 -0.780984 110.079 1.76628 20.2493 -1.59986 111.364 -3.09863 -8.16908 TIMING: 42593000 CPU: 12849.2, 0.00903336/step Wall: 12849.2, 0.00903337/step, 18.5862 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42593000 1869.5652 10371.8115 6908.7370 91.7667 -67939.9568 -589.9119 0.0000 0.0000 22051.4196 -27236.5686 311.6197 -49287.9882 -27068.9845 310.1637 -401.9023 -383.5115 310811.2371 -1.9346 -1.8566 PRESSURE: 42593500 96.1553 17.2843 176.653 17.2843 70.1975 -240.508 176.653 -240.508 182.884 GPRESSURE: 42593500 203.834 -158.874 269.412 80.4352 69.2123 -267.24 136.11 -279.777 150.583 PRESSAVG: 42593500 -2.93983 -50.3984 13.7915 -50.3984 -1.03417 63.0703 13.7915 63.0703 -15.4863 GPRESSAVG: 42593500 -3.38191 -52.326 13.5765 -48.9265 -1.59843 63.4369 14.0701 63.4406 -17.2623 TIMING: 42593500 CPU: 12853.7, 0.00894817/step Wall: 12853.7, 0.00894817/step, 18.4096 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42593500 1854.9627 10279.5555 6882.5981 81.8224 -67942.7285 -521.0909 0.0000 0.0000 21803.1681 -27561.7127 308.1116 -49364.8808 -27391.9938 309.3666 116.4122 141.2095 311741.5218 -6.4868 -7.4142 PRESSURE: 42594000 142.105 -157.167 -20.4818 -157.167 97.7692 -290.182 -20.4818 -290.182 -701.773 GPRESSURE: 42594000 14.873 -94.9357 110.576 -86.9891 276.15 -201.64 -3.49665 -201.267 -725.592 PRESSAVG: 42594000 39.9359 -47.2602 73.8424 -47.2602 -32.3262 -9.27955 73.8424 -9.27955 5.23423 GPRESSAVG: 42594000 40.7539 -44.7943 74.0263 -47.2756 -32.8064 -7.23217 75.2363 -10.561 6.71588 TIMING: 42594000 CPU: 12858.2, 0.00895534/step Wall: 12858.2, 0.00895534/step, 18.4231 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42594000 1831.3397 10361.4318 6811.5941 82.4406 -67566.5950 -636.8543 0.0000 0.0000 21955.1124 -27161.5306 310.2588 -49116.6430 -26987.0716 308.8627 -153.9660 -144.8564 312595.7565 4.2813 4.8878 LDB: ============= START OF LOAD BALANCING ============== 12861 LDB: ============== END OF LOAD BALANCING =============== 12861 LDB: =============== DONE WITH MIGRATION ================ 12861 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12861.4 LDB: Largest compute 2598 load 0.038447 is 12.8% of average load 0.301226 LDB: Average compute 0.011360 is 3.8% of average load 0.301226 LDB: TIME 12861.4 LOAD: AVG 0.301226 MAX 0.323645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12861.4 LOAD: AVG 0.301226 MAX 0.323645 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12861.4 LOAD: AVG 0.301226 MAX 0.319051 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12861.4 LDB: =============== DONE WITH MIGRATION ================ 12861.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42594500 267.119 46.4635 80.4307 46.4635 409.214 -161.008 80.4307 -161.008 -8.59812 GPRESSURE: 42594500 280.707 146.94 110.065 -71.9722 278.923 -40.9545 40.3032 -348.113 121.898 PRESSAVG: 42594500 15.2745 -54.4637 18.0093 -54.4637 65.2178 12.0556 18.0093 12.0556 15.3683 GPRESSAVG: 42594500 16.1661 -54.3601 19.3153 -55.5214 65.7111 11.3129 17.8243 10.1438 15.9308 TIMING: 42594500 CPU: 12862.7, 0.00897609/step Wall: 12862.7, 0.00897609/step, 18.4646 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42594500 1827.5455 10301.1395 6826.5870 92.3338 -67538.1579 -651.7145 0.0000 0.0000 21984.8823 -27157.3845 310.6795 -49142.2667 -26980.7008 310.6592 222.5785 227.1759 311346.1126 31.9535 32.6026 WRITING COORDINATES TO DCD FILE AT STEP 42595000 WRITING COORDINATES TO RESTART FILE AT STEP 42595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42595000 682.768 114.565 -25.558 114.565 395.715 14.8773 -25.558 14.8773 449.853 GPRESSURE: 42595000 683.294 -5.98866 -48.6298 83.7226 439.168 18.2833 4.03891 128.427 408.131 PRESSAVG: 42595000 20.6725 -61.8748 3.24468 -61.8748 -4.68199 -15.0829 3.24468 -15.0829 -11.1673 GPRESSAVG: 42595000 21.6856 -62.6687 3.39874 -61.5634 -4.99137 -16.3004 1.00178 -15.0031 -12.6398 TIMING: 42595000 CPU: 12867.1, 0.00891264/step Wall: 12867.1, 0.00891264/step, 18.3328 hours remaining, 3695.937500 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: 42595000 1872.1463 10217.9553 6900.5825 85.7061 -67652.8538 -507.5302 0.0000 0.0000 21854.5158 -27229.4781 308.8372 -49083.9939 -27060.2158 309.9757 509.4454 510.1979 311143.6716 1.6077 1.3515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42595000 PRESSURE: 42595500 -138.608 31.6681 134.549 31.6681 835.242 27.8531 134.549 27.8531 143.711 GPRESSURE: 42595500 -139.648 167.924 -50.2589 -0.976907 813.926 -89.5368 -21.865 86.4704 229.006 PRESSAVG: 42595500 56.853 -65.4148 -5.57696 -65.4148 -52.8415 8.15339 -5.57696 8.15339 -23.8711 GPRESSAVG: 42595500 57.5676 -65.45 -7.93248 -64.5741 -52.4586 8.92366 -6.47273 9.74162 -23.4624 TIMING: 42595500 CPU: 12871.6, 0.00904901/step Wall: 12871.6, 0.00904901/step, 18.6121 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42595500 1899.7481 10301.7079 6847.7194 79.6270 -67704.6167 -754.8401 0.0000 0.0000 21881.4565 -27449.1979 309.2179 -49330.6544 -27287.0853 309.7570 280.1151 301.0946 309427.0649 -6.6199 -6.1178 LDB: ============= START OF LOAD BALANCING ============== 12875.4 LDB: ============== END OF LOAD BALANCING =============== 12875.4 LDB: =============== DONE WITH MIGRATION ================ 12875.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12875.7 LDB: Largest compute 280 load 0.038248 is 12.7% of average load 0.300028 LDB: Average compute 0.011350 is 3.8% of average load 0.300028 LDB: TIME 12875.7 LOAD: AVG 0.300028 MAX 0.322641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12875.7 LOAD: AVG 0.300028 MAX 0.322641 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12875.7 LOAD: AVG 0.300028 MAX 0.316469 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12875.7 LDB: =============== DONE WITH MIGRATION ================ 12875.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42596000 330.227 311.311 -267.958 311.311 231.419 -293.039 -267.958 -293.039 79.2122 GPRESSURE: 42596000 353.571 248.584 -166.75 265.797 280.534 -499.404 -354.258 -168.503 60.6148 PRESSAVG: 42596000 -63.3485 -115.381 -79.5409 -115.381 47.9399 -87.4428 -79.5409 -87.4428 26.4076 GPRESSAVG: 42596000 -61.866 -116.673 -79.7267 -116.019 46.9744 -89.1585 -80.1363 -87.8724 26.7205 TIMING: 42596000 CPU: 12876.1, 0.00892548/step Wall: 12876.1, 0.00892548/step, 18.3567 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42596000 1831.1123 10398.9603 6793.6384 89.4622 -67622.9464 -636.2416 0.0000 0.0000 21808.6735 -27337.3414 308.1894 -49146.0148 -27173.3787 309.4321 213.6194 231.5732 312057.9299 3.6664 3.9430 PRESSURE: 42596500 -472.924 185.773 -114.1 185.773 -88.1958 -209.648 -114.1 -209.648 -386.383 GPRESSURE: 42596500 -598.538 -4.81317 -129.268 140.401 -137.877 -141.316 -261.978 -40.8746 -216.771 PRESSAVG: 42596500 -32.4271 -78.1747 -17.5255 -78.1747 29.197 13.7599 -17.5255 13.7599 -10.4902 GPRESSAVG: 42596500 -31.7076 -76.8529 -18.6523 -76.9711 29.7128 14.6272 -14.9741 15.7443 -10.8956 TIMING: 42596500 CPU: 12880.6, 0.00899772/step Wall: 12880.6, 0.00899772/step, 18.5041 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42596500 1843.8654 10239.1001 6825.5854 86.4129 -67622.6220 -664.4527 0.0000 0.0000 21942.7896 -27349.3212 310.0846 -49292.1108 -27171.6893 309.6801 -315.8343 -317.7285 311768.6479 -4.5734 -4.2968 PRESSURE: 42597000 128.394 78.6098 76.1696 78.6098 -324.406 222.211 76.1696 222.211 402.502 GPRESSURE: 42597000 300.643 12.9576 37.5454 -63.5541 -305.325 143.485 236.57 35.31 267.457 PRESSAVG: 42597000 73.5763 -23.2028 44.1572 -23.2028 -67.8925 -22.6039 44.1572 -22.6039 -17.0699 GPRESSAVG: 42597000 74.4738 -24.4278 43.74 -21.4053 -67.3453 -22.1102 46.3159 -25.3385 -17.4061 TIMING: 42597000 CPU: 12885.1, 0.00897104/step Wall: 12885.1, 0.00897104/step, 18.4479 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42597000 1854.9278 10455.5314 6825.0651 76.1024 -67807.2514 -551.5303 0.0000 0.0000 21856.2315 -27290.9236 308.8614 -49147.1551 -27119.7098 310.4833 68.8299 87.5917 310550.3753 -3.7953 -3.4259 LDB: ============= START OF LOAD BALANCING ============== 12889.7 LDB: ============== END OF LOAD BALANCING =============== 12889.7 LDB: =============== DONE WITH MIGRATION ================ 12889.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12890.1 LDB: Largest compute 2550 load 0.037940 is 12.6% of average load 0.301592 LDB: Average compute 0.011388 is 3.8% of average load 0.301592 LDB: TIME 12890.1 LOAD: AVG 0.301592 MAX 0.335743 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12890.1 LOAD: AVG 0.301592 MAX 0.335743 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12890.1 LOAD: AVG 0.301592 MAX 0.319426 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12890.1 LDB: =============== DONE WITH MIGRATION ================ 12890.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42597500 -125.172 104.782 -244.045 104.782 416.603 -88.2737 -244.045 -88.2737 141.956 GPRESSURE: 42597500 79.3061 170.537 -394.64 147.736 285.726 17.8354 -394.4 -237.516 121.481 PRESSAVG: 42597500 29.6016 6.22819 37.8855 6.22819 -29.4388 39.5721 37.8855 39.5721 18.3525 GPRESSAVG: 42597500 28.7852 5.19955 37.2311 6.22782 -30.3762 38.017 36.9239 41.9169 19.0467 TIMING: 42597500 CPU: 12889.6, 0.00901709/step Wall: 12889.6, 0.00901709/step, 18.5414 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42597500 1860.3051 10257.0292 6898.1518 81.1442 -67550.2457 -744.2310 0.0000 0.0000 21980.6284 -27217.2180 310.6194 -49197.8464 -27033.9449 309.9584 144.4620 162.1712 310003.1611 6.1717 5.8186 PRESSURE: 42598000 196.623 -238.563 -123.401 -238.563 -172.591 71.9769 -123.401 71.9769 88.1027 GPRESSURE: 42598000 189.635 -208.508 -156.556 -168.19 -47.8563 75.2115 -208.121 86.165 18.4591 PRESSAVG: 42598000 80.4782 25.6324 -28.5953 25.6324 -88.2086 34.8518 -28.5953 34.8518 -23.243 GPRESSAVG: 42598000 78.4268 25.8632 -27.3126 24.9324 -88.2745 32.9784 -28.204 35.9384 -23.6005 TIMING: 42598000 CPU: 12894.1, 0.00893757/step Wall: 12894.1, 0.00893757/step, 18.3766 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42598000 1893.0289 10425.5350 6796.6883 85.1130 -67645.4815 -758.7889 0.0000 0.0000 21850.2128 -27353.6924 308.7764 -49203.9052 -27175.9805 309.5135 37.3783 53.4127 311667.3871 -10.3245 -11.1494 PRESSURE: 42598500 -104.67 116.705 -433.164 116.705 196.51 -8.99011 -433.164 -8.99011 555.156 GPRESSURE: 42598500 13.6098 74.4676 -299.643 -303.956 323.566 29.5764 -324.632 -11.6245 350.435 PRESSAVG: 42598500 81.2361 5.53696 23.7821 5.53696 -82.4677 36.0954 23.7821 36.0954 -17.4244 GPRESSAVG: 42598500 82.4244 5.4456 24.3407 6.10257 -83.99 36.8769 25.0389 35.6421 -17.0208 TIMING: 42598500 CPU: 12898.6, 0.00898137/step Wall: 12898.6, 0.00898138/step, 18.4655 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42598500 1853.4794 10335.9731 6816.3609 80.9873 -67841.2608 -437.1781 0.0000 0.0000 21981.4698 -27210.1684 310.6312 -49191.6382 -27038.4889 309.6668 215.6657 229.2034 309586.5496 -6.2187 -6.1954 LDB: ============= START OF LOAD BALANCING ============== 12904.1 LDB: ============== END OF LOAD BALANCING =============== 12904.1 LDB: =============== DONE WITH MIGRATION ================ 12904.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12904.4 LDB: Largest compute 137 load 0.036063 is 12.0% of average load 0.300454 LDB: Average compute 0.011337 is 3.8% of average load 0.300454 LDB: TIME 12904.4 LOAD: AVG 0.300454 MAX 0.326986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12904.4 LOAD: AVG 0.300454 MAX 0.326986 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12904.4 LOAD: AVG 0.300454 MAX 0.317537 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12904.4 LDB: =============== DONE WITH MIGRATION ================ 12904.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42599000 3.33479 -47.1967 23.817 -47.1967 -126.007 -126.403 23.817 -126.403 -875.295 GPRESSURE: 42599000 -64.5926 -145.701 93.597 -254.223 91.8956 -140.881 126.904 -100.455 -943.614 PRESSAVG: 42599000 53.6562 -36.9646 15.8523 -36.9646 -25.6408 -32.7997 15.8523 -32.7997 -8.49042 GPRESSAVG: 42599000 53.1761 -38.3276 16.9492 -39.408 -22.6289 -33.6296 15.2631 -33.274 -5.90029 TIMING: 42599000 CPU: 12903, 0.00896194/step Wall: 12903, 0.00896194/step, 18.4243 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42599000 1893.2493 10441.4105 6804.7371 89.9486 -67659.4936 -519.8555 0.0000 0.0000 21891.7757 -27058.2278 309.3637 -48950.0035 -26899.8168 309.9615 -332.6559 -305.4369 310969.6342 6.5084 8.2156 PRESSURE: 42599500 408.695 96.2382 -43.899 96.2382 499.235 -124.479 -43.899 -124.479 6.51121 GPRESSURE: 42599500 523.264 272.353 52.9003 180.887 260.897 -213.967 -29.2715 -47.2638 212.442 PRESSAVG: 42599500 -60.0334 -93.86 -52.2973 -93.86 82.4683 9.9922 -52.2973 9.9922 -23.9443 GPRESSAVG: 42599500 -59.6141 -91.5793 -52.4343 -93.2437 83.2637 6.9146 -51.1487 10.3976 -23.8696 TIMING: 42599500 CPU: 12907.5, 0.00898884/step Wall: 12907.5, 0.00898884/step, 18.4783 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42599500 1839.2489 10357.8112 6867.6689 77.1303 -67768.0123 -506.2672 0.0000 0.0000 22072.2121 -27060.2081 311.9136 -49132.4202 -26875.4967 311.2516 304.8135 332.2010 311611.5241 -0.5031 -0.0733 WRITING COORDINATES TO DCD FILE AT STEP 42600000 WRITING COORDINATES TO RESTART FILE AT STEP 42600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42600000 -721.004 466.235 269.771 466.235 -28.0979 -54.4711 269.771 -54.4711 -665.99 GPRESSURE: 42600000 -740.56 508.601 405.177 458.679 -71.1043 -66.7308 123.899 -68.9615 -609.241 PRESSAVG: 42600000 81.2101 -28.3468 -72.2487 -28.3468 -16.2283 -15.6961 -72.2487 -15.6961 23.9929 GPRESSAVG: 42600000 81.1213 -28.977 -70.596 -29.336 -16.751 -13.5993 -72.0416 -15.7355 24.0706 TIMING: 42600000 CPU: 12912.1, 0.00905573/step Wall: 12912.1, 0.00905573/step, 18.6146 hours remaining, 3695.937500 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: 42600000 1945.2339 10279.2101 6908.1930 80.7570 -67447.5039 -763.8204 0.0000 0.0000 21984.4466 -27013.4838 310.6733 -48997.9304 -26832.3336 311.9253 -471.6974 -473.6349 312107.8067 29.6582 29.4803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42600000 PRESSURE: 42600500 489.063 332.973 144.726 332.973 252.662 -73.4382 144.726 -73.4382 -5.02617 GPRESSURE: 42600500 510.926 370.984 118.961 239.858 188.217 -232.118 97.0457 -22.6419 126.679 PRESSAVG: 42600500 -30.2005 -26.5529 -2.01309 -26.5529 -36.1141 68.1819 -2.01309 68.1819 -2.26719 GPRESSAVG: 42600500 -32.2055 -26.6811 -2.70188 -27.7352 -36.8005 69.3869 -2.95671 70.5978 0.0924141 TIMING: 42600500 CPU: 12916.5, 0.00894769/step Wall: 12916.5, 0.00894769/step, 18.3912 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42600500 1851.4971 10343.8207 6886.8506 77.1556 -67727.4284 -526.7557 0.0000 0.0000 22012.0163 -27082.8438 311.0629 -49094.8601 -26908.3597 310.5402 245.5662 275.2743 312585.9396 -22.8606 -22.9712 LDB: ============= START OF LOAD BALANCING ============== 12918.5 LDB: ============== END OF LOAD BALANCING =============== 12918.5 LDB: =============== DONE WITH MIGRATION ================ 12918.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12918.8 LDB: Largest compute 104 load 0.039341 is 13.1% of average load 0.299487 LDB: Average compute 0.011293 is 3.8% of average load 0.299487 LDB: TIME 12918.8 LOAD: AVG 0.299487 MAX 0.325926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12918.8 LOAD: AVG 0.299487 MAX 0.325926 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12918.8 LOAD: AVG 0.299487 MAX 0.317168 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12918.9 LDB: =============== DONE WITH MIGRATION ================ 12918.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42601000 839.641 178.655 107.758 178.655 288.28 527.282 107.758 527.282 -81.3211 GPRESSURE: 42601000 909.418 135.407 37.6872 106.591 210.393 396.334 6.46819 350.842 -71.7758 PRESSAVG: 42601000 57.7342 -49.0895 -4.59588 -49.0895 -57.3068 47.8734 -4.59588 47.8734 -9.3473 GPRESSAVG: 42601000 56.9866 -48.7582 -3.83431 -49.8464 -58.7467 48.7654 -7.04866 47.9784 -10.0562 TIMING: 42601000 CPU: 12921, 0.00897116/step Wall: 12921, 0.00897116/step, 18.4382 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42601000 1885.1076 10460.4751 6864.2268 76.3268 -67906.4468 -424.3863 0.0000 0.0000 22035.0936 -27009.6032 311.3890 -49044.6968 -26844.9987 311.4344 348.8668 349.3451 311599.8041 -2.9733 -3.9388 PRESSURE: 42601500 2.50032 172.789 -182.101 172.789 69.7207 104.355 -182.101 104.355 -167.234 GPRESSURE: 42601500 -75.6611 -17.8548 -69.185 130.017 179.413 196.436 -132.841 28.2639 -32.0123 PRESSAVG: 42601500 106.806 -29.8955 4.85103 -29.8955 -99.1302 34.8306 4.85103 34.8306 1.79803 GPRESSAVG: 42601500 108.13 -29.9135 1.55571 -26.5208 -99.0401 34.7818 7.3422 35.0629 0.757553 TIMING: 42601500 CPU: 12925.5, 0.00895888/step Wall: 12925.5, 0.00895887/step, 18.4117 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42601500 1834.7947 10330.1335 6839.8848 79.4387 -67570.7772 -760.1468 0.0000 0.0000 21992.1948 -27254.4775 310.7828 -49246.6724 -27086.6276 310.5352 -31.6708 23.9133 311579.6383 3.1579 3.2826 PRESSURE: 42602000 180.09 -103.057 -177.445 -103.057 -195.876 169.63 -177.445 169.63 40.1162 GPRESSURE: 42602000 297.442 -306.27 -166.55 -206.342 -144.938 294.186 17.2026 67.5961 -17.0234 PRESSAVG: 42602000 0.851652 -56.3707 30.3761 -56.3707 -29.5467 -4.83733 30.3761 -4.83733 -18.3134 GPRESSAVG: 42602000 0.269632 -54.6057 31.6557 -56.8028 -29.0421 -5.14024 31.5467 -3.64312 -17.1105 TIMING: 42602000 CPU: 12930, 0.0089141/step Wall: 12930, 0.00891411/step, 18.3185 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42602000 1837.8793 10454.4240 6856.1704 84.6704 -67670.3962 -583.4712 0.0000 0.0000 22025.6634 -26995.0599 311.2558 -49020.7233 -26822.4744 310.5631 8.1101 45.1602 311224.9831 -15.6695 -15.2943 LDB: ============= START OF LOAD BALANCING ============== 12932.8 LDB: ============== END OF LOAD BALANCING =============== 12932.8 LDB: =============== DONE WITH MIGRATION ================ 12932.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12933.2 LDB: Largest compute 2485 load 0.038934 is 12.9% of average load 0.301478 LDB: Average compute 0.011377 is 3.8% of average load 0.301478 LDB: TIME 12933.2 LOAD: AVG 0.301478 MAX 0.320479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12933.2 LOAD: AVG 0.301478 MAX 0.320479 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12933.2 LOAD: AVG 0.301478 MAX 0.319036 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12933.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12933.2 PRESSURE: 42602500 440.146 206.981 93.2193 206.981 -780.814 27.8368 93.2193 27.8368 117.988 GPRESSURE: 42602500 413.168 129.274 82.5947 72.0711 -697.057 -47.3471 195.056 -236.544 169.886 PRESSAVG: 42602500 26.7628 -119.424 -25.7543 -119.424 -0.142618 -0.281698 -25.7543 -0.281698 16.5194 GPRESSAVG: 42602500 26.2733 -118.814 -26.4963 -117.832 0.253152 -1.25357 -26.7985 -2.68724 16.7892 TIMING: 42602500 CPU: 12934.5, 0.00905576/step Wall: 12934.5, 0.00905576/step, 18.6083 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42602500 1879.9678 10289.7554 6855.2636 88.2643 -67734.4058 -593.3909 0.0000 0.0000 22020.2384 -27194.3071 311.1791 -49214.5455 -27016.2519 310.4128 -74.2265 -38.0012 311156.9495 14.3799 14.4386 PRESSURE: 42603000 -210.374 213.513 -314.949 213.513 -98.3379 -46.7681 -314.949 -46.7681 234.463 GPRESSURE: 42603000 -168.537 137.076 -324.223 142.234 -66.7175 36.4165 -230.563 -9.4958 260.746 PRESSAVG: 42603000 2.91298 28.1729 4.53465 28.1729 -30.1864 26.5694 4.53465 26.5694 26.802 GPRESSAVG: 42603000 3.09106 28.3566 3.97052 29.3768 -30.1357 27.6204 6.92978 24.8377 24.414 TIMING: 42603000 CPU: 12939, 0.00902207/step Wall: 12939, 0.00902207/step, 18.5378 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42603000 1848.8512 10345.3113 6882.9066 81.3161 -67735.9039 -787.4092 0.0000 0.0000 21924.5524 -27440.3755 309.8269 -49364.9279 -27276.0241 309.6374 -24.7498 8.4972 310710.6782 -0.1571 -0.8769 PRESSURE: 42603500 9.50297 -74.2963 -188.939 -74.2963 434.524 -149.674 -188.939 -149.674 -411.689 GPRESSURE: 42603500 168.695 -25.2795 -283.829 -120.057 296.005 -46.8068 -89.052 -153.499 -336.771 PRESSAVG: 42603500 7.81174 -16.8326 7.52099 -16.8326 1.40975 -21.9093 7.52099 -21.9093 14.9423 GPRESSAVG: 42603500 6.53358 -18.221 7.62571 -16.4785 -0.344359 -22.4157 5.07641 -20.7023 17.4705 TIMING: 42603500 CPU: 12943.5, 0.00895299/step Wall: 12943.5, 0.00895298/step, 18.3947 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42603500 1854.1948 10256.3837 6883.4604 87.6541 -68373.5886 -442.3428 0.0000 0.0000 21921.6695 -27812.5688 309.7862 -49734.2383 -27641.2332 308.5126 10.7794 42.6431 310124.5717 8.0546 7.8866 LDB: ============= START OF LOAD BALANCING ============== 12947.2 LDB: ============== END OF LOAD BALANCING =============== 12947.2 LDB: =============== DONE WITH MIGRATION ================ 12947.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12947.6 LDB: Largest compute 2455 load 0.039376 is 13.1% of average load 0.301536 LDB: Average compute 0.011382 is 3.8% of average load 0.301536 LDB: TIME 12947.6 LOAD: AVG 0.301536 MAX 0.322495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12947.6 LOAD: AVG 0.301536 MAX 0.322495 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12947.6 LOAD: AVG 0.301536 MAX 0.319285 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12947.6 LDB: =============== DONE WITH MIGRATION ================ 12947.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42604000 80.4387 -388.703 -120.725 -388.703 156.653 112.039 -120.725 112.039 187.008 GPRESSURE: 42604000 225.217 -408.708 -105.014 -469.669 30.8025 65.0522 -127.833 23.3522 271.287 PRESSAVG: 42604000 71.1935 -62.9378 -45.0085 -62.9378 -13.7292 -24.6781 -45.0085 -24.6781 16.8943 GPRESSAVG: 42604000 73.7909 -65.0681 -44.7914 -62.0918 -13.8074 -22.6167 -45.3488 -26.561 16.2301 TIMING: 42604000 CPU: 12948, 0.00900852/step Wall: 12948, 0.00900852/step, 18.5075 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42604000 1923.7262 10256.5194 6852.5207 75.9300 -67919.3144 -616.8539 0.0000 0.0000 21944.2618 -27483.2101 310.1054 -49427.4720 -27317.8927 309.0985 141.3665 175.7688 310044.3486 24.7862 25.4045 PRESSURE: 42604500 -67.2622 -56.5033 94.5517 -56.5033 -352.995 67.3957 94.5517 67.3957 532.564 GPRESSURE: 42604500 -147.762 -67.098 321.467 100.704 -273.469 45.1529 46.6332 97.3858 579.257 PRESSAVG: 42604500 -16.5363 -11.8793 -38.7007 -11.8793 4.57725 19.5357 -38.7007 19.5357 -19.0136 GPRESSAVG: 42604500 -17.3245 -10.7026 -39.7862 -11.8795 6.35018 20.88 -38.0323 20.9421 -19.1018 TIMING: 42604500 CPU: 12952.5, 0.00903767/step Wall: 12952.5, 0.00903767/step, 18.5661 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42604500 1866.7766 10386.2073 6860.7523 82.9442 -67912.5819 -526.4625 0.0000 0.0000 21947.5363 -27294.8278 310.1517 -49242.3640 -27132.9861 309.1377 37.4355 52.6753 310446.6190 -10.3242 -10.0254 WRITING COORDINATES TO DCD FILE AT STEP 42605000 WRITING COORDINATES TO RESTART FILE AT STEP 42605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42605000 74.7898 154.077 170.441 154.077 146.36 250.886 170.441 250.886 -157.638 GPRESSURE: 42605000 95.6237 -8.61 303.147 313.155 123.889 414.147 84.7233 204.74 -139.959 PRESSAVG: 42605000 -0.958469 -23.2023 26.3597 -23.2023 -9.43353 33.8507 26.3597 33.8507 -26.823 GPRESSAVG: 42605000 -0.980049 -24.3755 26.0868 -19.8075 -10.2882 31.8204 24.1815 32.5094 -26.1368 TIMING: 42605000 CPU: 12957, 0.00896188/step Wall: 12957, 0.00896188/step, 18.4092 hours remaining, 3695.937500 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: 42605000 1869.4317 10285.1566 6895.9085 80.9875 -67548.0935 -508.8014 0.0000 0.0000 21788.7041 -27136.7066 307.9072 -48925.4107 -26971.7840 310.2729 21.1706 26.5179 310784.2601 -12.4050 -12.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42605000 LDB: ============= START OF LOAD BALANCING ============== 12961.6 LDB: ============== END OF LOAD BALANCING =============== 12961.6 LDB: =============== DONE WITH MIGRATION ================ 12961.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12962 LDB: Largest compute 104 load 0.038613 is 12.9% of average load 0.300107 LDB: Average compute 0.011316 is 3.8% of average load 0.300107 LDB: TIME 12962 LOAD: AVG 0.300107 MAX 0.325365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12962 LOAD: AVG 0.300107 MAX 0.325365 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12962 LOAD: AVG 0.300107 MAX 0.318097 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12962 LDB: =============== DONE WITH MIGRATION ================ 12962 Info: useSync: 1 useProxySync: 0 PRESSURE: 42605500 -433.48 -60.6787 117.631 -60.6787 -829.083 -219.292 117.631 -219.292 -200.537 GPRESSURE: 42605500 -480.89 -124.497 157.922 -165.521 -747.948 -201.463 71.5946 0.209908 -106.498 PRESSAVG: 42605500 -36.6623 -26.7093 -0.782922 -26.7093 3.58831 20.4305 -0.782922 20.4305 0.986184 GPRESSAVG: 42605500 -35.5525 -27.2894 -1.92953 -27.0492 6.07291 21.8482 -0.135534 20.6766 -0.174856 TIMING: 42605500 CPU: 12961.5, 0.00903484/step Wall: 12961.5, 0.00903484/step, 18.5578 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42605500 1852.0709 10389.9069 6914.8580 87.8217 -67657.6291 -716.5831 0.0000 0.0000 21901.5959 -27227.9588 309.5025 -49129.5547 -27050.6585 310.0246 -487.7000 -445.1121 311610.1787 -10.6960 -9.8848 PRESSURE: 42606000 47.8 -178.307 106.556 -178.307 248.262 330.184 106.556 330.184 56.326 GPRESSURE: 42606000 202.787 5.20469 171.748 -122.585 284.325 440.675 223.259 168.521 -40.7846 PRESSAVG: 42606000 -15.2576 -39.192 43.7101 -39.192 -33.4201 11.9494 43.7101 11.9494 -3.86023 GPRESSAVG: 42606000 -16.3294 -39.0184 44.3515 -38.1237 -32.5452 10.1688 42.6402 14.4067 -1.97923 TIMING: 42606000 CPU: 12966, 0.00895351/step Wall: 12966, 0.00895351/step, 18.3895 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42606000 1849.3711 10291.1583 6845.1850 88.2094 -67780.7363 -414.7801 0.0000 0.0000 22033.8557 -27087.7370 311.3715 -49121.5927 -26911.9611 310.6826 117.4625 148.7756 312335.7247 -17.5126 -16.9513 PRESSURE: 42606500 -618.541 -273.553 -170.072 -273.553 -143.027 -46.0473 -170.072 -46.0473 527.342 GPRESSURE: 42606500 -555.632 -142.877 -87.0486 -241.308 -105.184 -134.59 44.6272 83.785 434.423 PRESSAVG: 42606500 -58.2575 -55.4631 15.0474 -55.4631 111.028 39.5066 15.0474 39.5066 31.2139 GPRESSAVG: 42606500 -58.2272 -54.0615 14.1849 -56.1084 111.478 42.0058 16.3495 36.3722 30.9291 TIMING: 42606500 CPU: 12970.4, 0.00890731/step Wall: 12970.4, 0.00890731/step, 18.2934 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42606500 1865.1318 10376.1912 6879.4370 80.0650 -67768.1908 -635.3174 0.0000 0.0000 22071.8284 -27130.8549 311.9082 -49202.6832 -26951.8975 310.8946 -78.0753 -75.4645 311185.8712 27.9947 28.0598 LDB: ============= START OF LOAD BALANCING ============== 12975.9 LDB: ============== END OF LOAD BALANCING =============== 12975.9 LDB: =============== DONE WITH MIGRATION ================ 12975.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12976.3 LDB: Largest compute 2464 load 0.036262 is 12.0% of average load 0.301019 LDB: Average compute 0.011337 is 3.8% of average load 0.301019 LDB: TIME 12976.3 LOAD: AVG 0.301019 MAX 0.322628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12976.3 LOAD: AVG 0.301019 MAX 0.322628 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12976.3 LOAD: AVG 0.301019 MAX 0.317766 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12976.3 LDB: =============== DONE WITH MIGRATION ================ 12976.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42607000 106.403 86.1434 98.9691 86.1434 -12.2616 97.4221 98.9691 97.4221 -848.011 GPRESSURE: 42607000 196.501 -76.5705 91.4323 42.8388 -169.714 262.272 -38.1684 37.549 -766.326 PRESSAVG: 42607000 -46.3716 -41.1318 26.3937 -41.1318 28.252 24.7825 26.3937 24.7825 -24.3327 GPRESSAVG: 42607000 -46.0687 -42.1873 25.6319 -40.2638 28.7985 25.5168 24.5368 25.9416 -23.9214 TIMING: 42607000 CPU: 12974.9, 0.00895455/step Wall: 12974.9, 0.00895455/step, 18.3892 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42607000 1937.1820 10209.9226 6811.7877 77.9117 -68013.1219 -460.4984 0.0000 0.0000 22080.9840 -27355.8322 312.0375 -49436.8162 -27184.2095 310.5089 -251.2898 -246.5131 311265.9828 -14.1508 -13.7305 PRESSURE: 42607500 -15.3776 -190.93 -14.1919 -190.93 -64.605 45.4488 -14.1919 45.4488 223.522 GPRESSURE: 42607500 43.654 53.1527 -47.7503 -275.266 -9.14913 -81.4162 104.382 -102.369 158.679 PRESSAVG: 42607500 91.0125 -15.2289 23.6263 -15.2289 -27.1722 28.9623 23.6263 28.9623 37.9894 GPRESSAVG: 42607500 89.7998 -13.8952 23.4592 -17.2387 -27.0664 28.4461 24.3137 30.8062 39.967 TIMING: 42607500 CPU: 12979.3, 0.00887349/step Wall: 12979.3, 0.00887349/step, 18.2215 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42607500 1893.3457 10328.5889 6844.8934 88.6199 -67722.8050 -712.9602 0.0000 0.0000 21900.0029 -27380.3144 309.4800 -49280.3173 -27209.5802 309.9575 47.8465 64.3946 311189.8912 33.9432 34.2335 PRESSURE: 42608000 -281.15 -226.338 192.156 -226.338 -150.462 83.6524 192.156 83.6524 -223.2 GPRESSURE: 42608000 -174.683 -126.503 60.6879 -218.193 -124.808 -102.626 56.6927 319.896 -377.257 PRESSAVG: 42608000 -46.7132 1.08917 31.8721 1.08917 61.1371 2.6685 31.8721 2.6685 -2.30665 GPRESSAVG: 42608000 -44.2647 1.08143 31.3759 3.01451 61.3 3.74622 32.8587 3.18437 -4.00728 TIMING: 42608000 CPU: 12983.8, 0.00891801/step Wall: 12983.8, 0.00891801/step, 18.3117 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42608000 1867.4878 10426.2891 6924.8845 77.0305 -67994.0871 -491.6038 0.0000 0.0000 21856.1864 -27333.8127 308.8608 -49189.9991 -27162.9846 309.6702 -218.2705 -225.5827 311344.3299 4.0391 4.3427 PRESSURE: 42608500 200.596 412.546 109.796 412.546 -151.294 311.91 109.796 311.91 45.9789 GPRESSURE: 42608500 196.253 424.869 74.1287 446.997 -92.022 299.704 -56.2387 310.557 -16.0305 PRESSAVG: 42608500 -52.983 -33.4644 56.4021 -33.4644 56.2651 31.4877 56.4021 31.4877 -12.3221 GPRESSAVG: 42608500 -53.046 -32.4322 55.0816 -30.7097 56.8153 33.4882 58.0074 33.0448 -12.989 TIMING: 42608500 CPU: 12988.2, 0.00888742/step Wall: 12988.2, 0.00888742/step, 18.2476 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42608500 1879.7637 10334.2758 6851.1629 78.7480 -67733.1964 -569.0541 0.0000 0.0000 21897.4346 -27260.8657 309.4437 -49158.3002 -27086.2813 310.1785 31.7603 29.4003 311666.3054 -3.0133 -3.0732 LDB: ============= START OF LOAD BALANCING ============== 12990.2 LDB: ============== END OF LOAD BALANCING =============== 12990.2 LDB: =============== DONE WITH MIGRATION ================ 12990.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12990.5 LDB: Largest compute 104 load 0.041034 is 13.7% of average load 0.300165 LDB: Average compute 0.011322 is 3.8% of average load 0.300165 LDB: TIME 12990.5 LOAD: AVG 0.300165 MAX 0.329913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 12990.6 LOAD: AVG 0.300165 MAX 0.329913 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 12990.6 LOAD: AVG 0.300165 MAX 0.317357 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 12990.6 LDB: =============== DONE WITH MIGRATION ================ 12990.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42609000 -35.608 -186.554 -68.5974 -186.554 63.1157 -106.85 -68.5974 -106.85 -8.489 GPRESSURE: 42609000 38.4293 -50.5387 -112.485 -91.7305 122.793 -191.135 -122.985 78.3495 -60.0128 PRESSAVG: 42609000 -93.3144 56.5103 19.2515 56.5103 115.041 -26.1649 19.2515 -26.1649 -10.3225 GPRESSAVG: 42609000 -95.5681 56.1391 19.8549 55.6473 114.564 -27.7324 16.7962 -24.9285 -8.84104 TIMING: 42609000 CPU: 12992.7, 0.00888782/step Wall: 12992.7, 0.00888782/step, 18.2472 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42609000 1892.0028 10362.0769 6860.9172 77.8970 -67875.0249 -603.2657 0.0000 0.0000 22057.5816 -27227.8150 311.7068 -49285.3967 -27058.9537 309.3408 6.3396 33.7364 312137.4437 3.8014 3.3849 PRESSURE: 42609500 119.267 -334.63 -33.4945 -334.63 283.852 -122.104 -33.4945 -122.104 366.911 GPRESSURE: 42609500 130.772 -417.728 83.3251 -258.488 183.312 -96.6141 -76.8752 -168.213 475.383 PRESSAVG: 42609500 -10.6193 -43.677 -5.02728 -43.677 53.8304 0.790745 -5.02728 0.790745 -10.8085 GPRESSAVG: 42609500 -10.4117 -44.3302 -6.18649 -44.2537 54.4223 1.67019 -1.98877 -0.0248101 -10.0345 TIMING: 42609500 CPU: 12997.2, 0.00896636/step Wall: 12997.2, 0.00896635/step, 18.4072 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42609500 1839.5469 10262.8988 6858.9755 88.8953 -67824.8242 -546.6220 0.0000 0.0000 21989.9950 -27331.1347 310.7517 -49321.1297 -27158.0802 309.7506 256.6765 263.1556 310769.6471 10.8008 11.3254 WRITING COORDINATES TO DCD FILE AT STEP 42610000 WRITING COORDINATES TO RESTART FILE AT STEP 42610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42610000 -461.253 -568.018 405.296 -568.018 68.9762 -183.664 405.296 -183.664 -320.077 GPRESSURE: 42610000 -352.677 -331.23 414.215 -601.274 97.0972 -159.371 324.89 -251.485 -314.52 PRESSAVG: 42610000 5.36874 -50.1403 10.1987 -50.1403 63.9509 -16.9648 10.1987 -16.9648 1.61471 GPRESSAVG: 42610000 4.85773 -51.4483 9.98059 -50.2971 65.5969 -17.3116 10.1294 -18.0166 1.02388 TIMING: 42610000 CPU: 13001.6, 0.00890639/step Wall: 13001.6, 0.00890639/step, 18.2828 hours remaining, 3695.937500 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: 42610000 1850.9728 10346.2822 6852.9550 85.8567 -67811.8803 -529.6991 0.0000 0.0000 21935.7243 -27269.7884 309.9848 -49205.5127 -27094.0025 310.0130 -237.4514 -190.0331 310822.3248 23.6448 23.8262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42610000 LDB: ============= START OF LOAD BALANCING ============== 13004.5 LDB: ============== END OF LOAD BALANCING =============== 13004.5 LDB: =============== DONE WITH MIGRATION ================ 13004.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13004.8 LDB: Largest compute 104 load 0.040052 is 13.3% of average load 0.300361 LDB: Average compute 0.011339 is 3.8% of average load 0.300361 LDB: TIME 13004.8 LOAD: AVG 0.300361 MAX 0.328798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13004.8 LOAD: AVG 0.300361 MAX 0.328798 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13004.8 LOAD: AVG 0.300361 MAX 0.317137 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13004.8 LDB: =============== DONE WITH MIGRATION ================ 13004.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42610500 -150.252 53.3058 -106.824 53.3058 -12.544 19.0285 -106.824 19.0285 -60.0634 GPRESSURE: 42610500 -47.1496 -14.2912 -4.50095 71.3447 -125.445 181.46 -54.2878 144.72 -56.5765 PRESSAVG: 42610500 -31.8714 -25.2027 16.9961 -25.2027 20.1455 23.9477 16.9961 23.9477 -26.7809 GPRESSAVG: 42610500 -31.1047 -26.4684 16.7627 -27.3211 19.4495 24.1853 16.4354 24.9307 -27.1669 TIMING: 42610500 CPU: 13006.1, 0.0089683/step Wall: 13006.1, 0.0089683/step, 18.4087 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42610500 1846.3958 10441.8496 6851.8063 89.0785 -67904.3887 -572.5850 0.0000 0.0000 21968.4411 -27279.4023 310.4471 -49247.8435 -27115.5144 309.8713 -74.2866 -76.3905 311493.5718 -12.8356 -12.9407 PRESSURE: 42611000 -225.412 -80.3308 -149.889 -80.3308 272.02 -73.6654 -149.889 -73.6654 322.197 GPRESSURE: 42611000 -204.986 -61.6771 -155.341 -66.4956 180.651 -151.944 -177.196 33.6576 377.475 PRESSAVG: 42611000 30.0253 -52.9741 -21.196 -52.9741 -14.7407 -4.62513 -21.196 -4.62513 8.71754 GPRESSAVG: 42611000 29.5424 -52.9165 -21.8889 -51.911 -12.4524 -3.3684 -20.307 -3.94268 8.12299 TIMING: 42611000 CPU: 13010.6, 0.00899429/step Wall: 13010.6, 0.00899429/step, 18.4608 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42611000 1836.8632 10399.6302 6869.9460 68.9945 -67704.0698 -536.8533 0.0000 0.0000 22035.2091 -27030.2801 311.3907 -49065.4892 -26853.2879 310.0451 122.9351 117.7135 312181.3134 8.0007 8.4043 PRESSURE: 42611500 -547.949 580.685 23.891 580.685 -28.0797 -186.022 23.891 -186.022 251.156 GPRESSURE: 42611500 -415.032 326.015 83.8809 757.319 30.6373 -268.025 -100.713 -263.389 177.349 PRESSAVG: 42611500 -42.3478 -11.3296 38.9761 -11.3296 7.3012 -14.4349 38.9761 -14.4349 0.108778 GPRESSAVG: 42611500 -42.2692 -10.9874 39.2393 -12.0861 7.98291 -16.6753 39.1748 -16.684 -1.94844 TIMING: 42611500 CPU: 13015.1, 0.00899784/step Wall: 13015.1, 0.00899784/step, 18.4668 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42611500 1862.5806 10209.4027 6882.2344 88.2314 -67599.7376 -530.2921 0.0000 0.0000 22017.5410 -27070.0397 311.1410 -49087.5807 -26901.3776 311.5516 -108.2911 -69.0154 312202.8315 -11.6459 -12.0782 LDB: ============= START OF LOAD BALANCING ============== 13018.8 LDB: ============== END OF LOAD BALANCING =============== 13018.8 LDB: =============== DONE WITH MIGRATION ================ 13018.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13019.2 LDB: Largest compute 1530 load 0.038065 is 12.7% of average load 0.300849 LDB: Average compute 0.011361 is 3.8% of average load 0.300849 LDB: TIME 13019.2 LOAD: AVG 0.300849 MAX 0.328603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13019.2 LOAD: AVG 0.300849 MAX 0.328603 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13019.2 LOAD: AVG 0.300849 MAX 0.318873 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13019.2 LDB: =============== DONE WITH MIGRATION ================ 13019.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42612000 268.788 -43.5596 281.689 -43.5596 374.548 321.984 281.689 321.984 -640.855 GPRESSURE: 42612000 172.095 23.1677 319.647 128.735 283.979 488.334 132.151 117.583 -380.122 PRESSAVG: 42612000 74.9301 -44.4919 13.3102 -44.4919 -22.827 -6.37395 13.3102 -6.37395 -5.55276 GPRESSAVG: 42612000 76.5504 -47.0707 13.5012 -43.8049 -22.1125 -4.87432 12.831 -5.99081 -4.62609 TIMING: 42612000 CPU: 13019.6, 0.00891222/step Wall: 13019.6, 0.00891222/step, 18.2898 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42612000 1877.7327 10310.1290 6842.8468 75.4895 -67569.3257 -753.7854 0.0000 0.0000 21998.2836 -27218.6295 310.8689 -49216.9130 -27039.8781 311.2866 0.8273 25.3173 312722.6067 15.5168 16.6039 PRESSURE: 42612500 -156.274 98.037 -280.297 98.037 172.686 -58.7197 -280.297 -58.7197 35.4339 GPRESSURE: 42612500 -17.5761 143.64 -297.107 -11.0175 173.085 -59.2875 -414.225 -100.72 -23.6698 PRESSAVG: 42612500 43.6058 -10.5667 85.4763 -10.5667 -17.1694 23.906 85.4763 23.906 9.95192 GPRESSAVG: 42612500 43.5134 -8.73545 85.8205 -12.2345 -18.7376 25.2585 85.2008 23.8234 10.7053 TIMING: 42612500 CPU: 13024, 0.00889887/step Wall: 13024, 0.00889887/step, 18.2612 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42612500 1864.3288 10391.9987 6850.7991 78.3758 -67572.3849 -718.9027 0.0000 0.0000 21955.7066 -27150.0786 310.2672 -49105.7853 -26977.1957 309.7788 17.2821 43.9463 310631.1799 12.1294 11.8270 PRESSURE: 42613000 384.462 103.995 364.871 103.995 -405.768 25.4124 364.871 25.4124 -176.412 GPRESSURE: 42613000 330.717 103.876 390.893 208.074 -257.795 -117.722 347.298 173.405 -116.103 PRESSAVG: 42613000 -59.0762 -116.478 55.0219 -116.478 4.13441 -57.0345 55.0219 -57.0345 6.52685 GPRESSAVG: 42613000 -60.1877 -118.301 56.5572 -116.641 3.99104 -58.3817 54.7451 -57.305 6.27986 TIMING: 42613000 CPU: 13028.4, 0.00888242/step Wall: 13028.4, 0.00888242/step, 18.2262 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42613000 1875.0083 10349.0594 6770.1389 80.8419 -67732.0938 -590.2858 0.0000 0.0000 22018.2521 -27229.0789 311.1510 -49247.3310 -27058.1306 310.2330 -65.9060 -14.3937 310981.7618 -16.1383 -16.6390 LDB: ============= START OF LOAD BALANCING ============== 13033.1 LDB: ============== END OF LOAD BALANCING =============== 13033.1 LDB: =============== DONE WITH MIGRATION ================ 13033.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13033.4 LDB: Largest compute 2616 load 0.038341 is 12.7% of average load 0.301391 LDB: Average compute 0.011358 is 3.8% of average load 0.301391 LDB: TIME 13033.4 LOAD: AVG 0.301391 MAX 0.324748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13033.4 LOAD: AVG 0.301391 MAX 0.324748 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13033.4 LOAD: AVG 0.301391 MAX 0.319331 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13033.4 LDB: =============== DONE WITH MIGRATION ================ 13033.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42613500 247.192 -238.527 153.032 -238.527 -590.442 86.1914 153.032 86.1914 -290.514 GPRESSURE: 42613500 226.393 -284.6 279.267 -237.368 -539.678 96.5765 297.585 -105.516 -305.814 PRESSAVG: 42613500 53.4167 -105.984 39.7589 -105.984 -42.1935 -5.73099 39.7589 -5.73099 -23.5128 GPRESSAVG: 42613500 52.6114 -104.993 39.597 -106.384 -41.2649 -6.39007 37.473 -8.36632 -22.9665 TIMING: 42613500 CPU: 13032.9, 0.00890488/step Wall: 13032.9, 0.00890488/step, 18.2711 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42613500 1927.4772 10389.3366 6841.8498 91.2257 -67587.3113 -689.3052 0.0000 0.0000 21893.3550 -27133.3721 309.3861 -49026.7271 -26959.9544 310.2173 -211.2548 -206.3661 311332.2442 -4.0965 -3.8733 PRESSURE: 42614000 -211.817 168.015 132.475 168.015 -361.009 53.0262 132.475 53.0262 -68.5044 GPRESSURE: 42614000 -251.096 371.594 199.512 272.502 -247.469 132.194 135.939 -76.1324 -59.4903 PRESSAVG: 42614000 -30.4671 -88.5485 -71.4988 -88.5485 34.2432 -1.15894 -71.4988 -1.15894 4.43871 GPRESSAVG: 42614000 -30.5904 -87.962 -71.6928 -84.3901 34.1986 -2.58304 -69.6519 0.8195 3.35814 TIMING: 42614000 CPU: 13037.4, 0.00890418/step Wall: 13037.4, 0.00890418/step, 18.2684 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42614000 1837.6155 10425.7077 6815.3873 96.6114 -67759.3585 -711.4838 0.0000 0.0000 22030.3959 -27265.1245 311.3226 -49295.5204 -27090.0597 310.2096 -213.7768 -186.0183 309909.5044 2.7383 2.3221 PRESSURE: 42614500 229.585 -177.517 -362.805 -177.517 -297.014 -110.211 -362.805 -110.211 -138.598 GPRESSURE: 42614500 306.28 -181.919 -426.632 84.8976 -80.4555 -197.409 -234.396 83.8215 -316.447 PRESSAVG: 42614500 -22.905 -82.076 39.1304 -82.076 16.9776 -16.6389 39.1304 -16.6389 20.3694 GPRESSAVG: 42614500 -23.2247 -81.3272 40.1064 -82.3505 18.3921 -17.2514 40.5274 -15.7456 20.3615 TIMING: 42614500 CPU: 13041.8, 0.00891896/step Wall: 13041.8, 0.00891896/step, 18.2975 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42614500 1920.3327 10305.1995 6836.4510 69.8019 -67690.1079 -662.8823 0.0000 0.0000 21956.8807 -27264.3243 310.2838 -49221.2051 -27095.6621 310.0648 -68.6756 -30.2077 310815.1013 4.8140 5.1763 LDB: ============= START OF LOAD BALANCING ============== 13047.3 LDB: ============== END OF LOAD BALANCING =============== 13047.3 LDB: =============== DONE WITH MIGRATION ================ 13047.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13047.7 LDB: Largest compute 2616 load 0.035550 is 11.8% of average load 0.301112 LDB: Average compute 0.011343 is 3.8% of average load 0.301112 LDB: TIME 13047.7 LOAD: AVG 0.301112 MAX 0.334398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13047.7 LOAD: AVG 0.301112 MAX 0.334398 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13047.7 LOAD: AVG 0.301112 MAX 0.318116 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13047.7 LDB: =============== DONE WITH MIGRATION ================ 13047.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42615000 WRITING COORDINATES TO RESTART FILE AT STEP 42615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42615000 -256.459 144.872 21.128 144.872 135.896 -75.743 21.128 -75.743 -24.6106 GPRESSURE: 42615000 -94.1199 134.042 233.137 89.6094 122.124 -177.179 -89.0951 -217.944 -129.901 PRESSAVG: 42615000 36.6392 -52.298 64.6082 -52.298 4.52268 -16.5016 64.6082 -16.5016 5.32622 GPRESSAVG: 42615000 37.5183 -52.2768 64.1702 -54.7548 2.87988 -14.1861 64.1525 -17.3443 7.21295 TIMING: 42615000 CPU: 13046.3, 0.00900349/step Wall: 13046.3, 0.0090035/step, 18.4697 hours remaining, 3695.937500 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: 42615000 1850.7162 10419.3147 6786.6182 85.7058 -67662.9940 -714.7058 0.0000 0.0000 21788.3198 -27447.0250 307.9017 -49235.3449 -27276.1256 309.3881 -48.3912 -33.9657 311235.2055 15.4960 15.8704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42615000 WRITING VELOCITIES TO RESTART FILE AT STEP 42615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42615500 -100.088 74.9305 411.341 74.9305 193.705 257.872 411.341 257.872 -312.183 GPRESSURE: 42615500 -46.4606 -22.7104 295.931 131.739 189.598 103.026 311.136 253.839 -301.887 PRESSAVG: 42615500 -14.6022 -67.5456 2.5707 -67.5456 44.6526 40.199 2.5707 40.199 41.3228 GPRESSAVG: 42615500 -13.0945 -68.0586 1.96716 -67.2653 43.9035 40.1805 3.66822 40.4604 41.0712 TIMING: 42615500 CPU: 13050.8, 0.0089521/step Wall: 13050.8, 0.0089521/step, 18.363 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42615500 1886.1427 10380.5237 6888.0604 88.8971 -68113.5279 -500.6944 0.0000 0.0000 21891.6143 -27478.9841 309.3615 -49370.5984 -27310.6385 308.1763 -72.8553 -52.9165 308706.7025 23.7910 23.9601 PRESSURE: 42616000 69.2884 -340.596 -46.3898 -340.596 637.15 -263.173 -46.3898 -263.173 -4.29412 GPRESSURE: 42616000 142.779 -519.839 -99.1097 26.1338 611.052 -129.542 36.0444 -230.025 33.9166 PRESSAVG: 42616000 35.3666 -78.5999 37.0892 -78.5999 -9.48871 18.5234 37.0892 18.5234 27.7511 GPRESSAVG: 42616000 35.5459 -78.3661 35.7719 -77.8733 -9.66097 15.719 38.7053 16.8035 27.4922 TIMING: 42616000 CPU: 13055.3, 0.0089558/step Wall: 13055.3, 0.0089558/step, 18.3693 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42616000 1940.8508 10329.4607 6911.1173 91.7447 -67878.0606 -649.9673 0.0000 0.0000 21805.3724 -27449.4819 308.1427 -49254.8544 -27278.7002 308.9270 234.0483 262.5826 310068.3467 17.8764 17.7924 PRESSURE: 42616500 -127.95 154.706 399.184 154.706 448.517 -317.638 399.184 -317.638 1127.07 GPRESSURE: 42616500 104.826 -57.7826 394.879 81.5309 282.369 -301.764 385.067 -119.984 1134.25 PRESSAVG: 42616500 -14.8299 -37.8172 19.557 -37.8172 6.02759 5.72186 19.557 5.72186 -4.98967 GPRESSAVG: 42616500 -15.511 -39.2143 18.1214 -39.9597 7.75889 7.21434 20.648 5.25758 -4.44289 TIMING: 42616500 CPU: 13059.8, 0.00900537/step Wall: 13059.8, 0.00900537/step, 18.4698 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42616500 1821.7232 10387.3234 6842.5786 83.4664 -67845.1075 -652.7063 0.0000 0.0000 21925.6998 -27437.0224 309.8431 -49362.7222 -27266.9078 309.6497 482.5442 507.1498 310503.6872 -4.5973 -4.0650 LDB: ============= START OF LOAD BALANCING ============== 13061.7 LDB: ============== END OF LOAD BALANCING =============== 13061.7 LDB: =============== DONE WITH MIGRATION ================ 13061.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13062.1 LDB: Largest compute 2983 load 0.036465 is 12.1% of average load 0.301824 LDB: Average compute 0.011358 is 3.8% of average load 0.301824 LDB: TIME 13062.1 LOAD: AVG 0.301824 MAX 0.32271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13062.1 LOAD: AVG 0.301824 MAX 0.32271 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13062.1 LOAD: AVG 0.301824 MAX 0.319347 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13062.1 LDB: =============== DONE WITH MIGRATION ================ 13062.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42617000 139.706 -71.9499 -329.844 -71.9499 -188.106 58.5091 -329.844 58.5091 294.949 GPRESSURE: 42617000 280.185 -160.541 -340.417 -12.487 -138.227 -72.5464 -190.766 296.113 160.852 PRESSAVG: 42617000 -41.1892 -66.9331 -17.5271 -66.9331 -29.4717 44.7383 -17.5271 44.7383 -7.43898 GPRESSAVG: 42617000 -40.1561 -65.1645 -16.6996 -68.4777 -30.5067 44.5185 -17.422 42.9174 -8.91835 TIMING: 42617000 CPU: 13064.3, 0.0089604/step Wall: 13064.3, 0.0089604/step, 18.3763 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42617000 1862.7998 10277.2688 6837.0972 82.2260 -67672.6785 -631.9616 0.0000 0.0000 21918.2271 -27327.0212 309.7375 -49245.2482 -27170.2159 308.8677 82.1832 100.9366 312114.7908 -26.0333 -26.5271 PRESSURE: 42617500 82.502 -5.01183 13.4129 -5.01183 5.14647 -32.8747 13.4129 -32.8747 393.847 GPRESSURE: 42617500 -2.44878 43.8365 8.20517 93.7477 118.371 -24.1197 -147.132 -23.6228 426.031 PRESSAVG: 42617500 64.4632 -84.1306 -46.515 -84.1306 18.1423 -18.2741 -46.515 -18.2741 0.0621547 GPRESSAVG: 42617500 64.6961 -84.589 -46.6757 -83.7572 17.9867 -17.8339 -44.8089 -15.2793 2.46208 TIMING: 42617500 CPU: 13068.7, 0.00884815/step Wall: 13068.7, 0.00884815/step, 18.1448 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42617500 1918.0779 10372.7775 6843.1254 84.3908 -67780.1278 -706.4631 0.0000 0.0000 21841.8771 -27426.3422 308.6586 -49268.2193 -27259.2190 309.6211 160.4984 180.6510 310810.2666 27.5559 28.3816 PRESSURE: 42618000 58.7635 -202.724 311.263 -202.724 144.29 -151.125 311.263 -151.125 68.096 GPRESSURE: 42618000 -40.1308 -48.2993 419.641 -354.577 306.024 -84.0552 85.2183 -290.666 102.424 PRESSAVG: 42618000 2.15248 -2.12409 -11.6953 -2.12409 -31.9766 30.5813 -11.6953 30.5813 12.7133 GPRESSAVG: 42618000 1.34975 -0.861832 -12.1385 -2.87961 -30.0298 30.3768 -9.63777 28.0748 12.1956 TIMING: 42618000 CPU: 13073.2, 0.00901555/step Wall: 13073.2, 0.00901555/step, 18.4869 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42618000 1823.8801 10286.4887 6826.8020 82.7229 -67609.5862 -686.4223 0.0000 0.0000 21853.6006 -27422.5143 308.8243 -49276.1149 -27249.5205 309.1772 90.3832 122.7724 310901.4764 -5.7036 -5.4948 LDB: ============= START OF LOAD BALANCING ============== 13076 LDB: ============== END OF LOAD BALANCING =============== 13076 LDB: =============== DONE WITH MIGRATION ================ 13076 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13076.4 LDB: Largest compute 2548 load 0.038190 is 12.7% of average load 0.300058 LDB: Average compute 0.011357 is 3.8% of average load 0.300058 LDB: TIME 13076.4 LOAD: AVG 0.300058 MAX 0.325633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13076.4 LOAD: AVG 0.300058 MAX 0.325633 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13076.4 LOAD: AVG 0.300058 MAX 0.317568 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13076.4 LDB: =============== DONE WITH MIGRATION ================ 13076.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42618500 -21.601 223.048 275.632 223.048 553.565 -108.223 275.632 -108.223 423.432 GPRESSURE: 42618500 76.7357 162.149 273.283 241.777 447.499 -145.496 237.877 -177.574 491.643 PRESSAVG: 42618500 -70.1344 6.50532 -60.7525 6.50532 35.1103 -14.4416 -60.7525 -14.4416 -37.3531 GPRESSAVG: 42618500 -72.7316 5.70065 -59.3417 6.14547 34.7298 -14.6289 -58.3314 -13.2127 -35.6805 TIMING: 42618500 CPU: 13077.6, 0.00888379/step Wall: 13077.6, 0.00888379/step, 18.2155 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42618500 1822.0822 10299.9586 6819.5033 68.6391 -67618.2853 -699.7848 0.0000 0.0000 22126.1267 -27181.7603 312.6755 -49307.8870 -27009.7504 309.2082 318.4654 338.6259 311533.7178 -24.1257 -24.5607 PRESSURE: 42619000 -42.6826 220.612 426.88 220.612 129.799 -213.335 426.88 -213.335 -483.184 GPRESSURE: 42619000 58.2221 67.7715 306.619 318.567 102.463 -183.079 394.541 -48.9495 -434.14 PRESSAVG: 42619000 70.3918 18.6623 7.73832 18.6623 -20.9213 -14.8124 7.73832 -14.8124 8.76039 GPRESSAVG: 42619000 71.7455 18.4207 5.57222 16.6875 -20.1167 -14.718 9.01124 -14.2775 8.99365 TIMING: 42619000 CPU: 13082.1, 0.0089003/step Wall: 13082.1, 0.0089003/step, 18.2481 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42619000 1896.9811 10346.9530 6896.5458 94.3082 -67518.1611 -643.8047 0.0000 0.0000 21848.6431 -27078.5345 308.7542 -48927.1776 -26909.9821 310.4446 -132.0227 -91.1516 311535.5724 19.4103 20.2075 PRESSURE: 42619500 254.873 74.7993 -378.185 74.7993 138.693 247.962 -378.185 247.962 -145.885 GPRESSURE: 42619500 411.168 52.5628 -268.162 89.2335 64.0414 102.189 -287.959 301.606 -92.9812 PRESSAVG: 42619500 27.5043 14.4782 -42.0781 14.4782 -43.8644 70.1297 -42.078 70.1297 26.1709 GPRESSAVG: 42619500 26.7774 13.7726 -39.2495 14.3824 -43.3309 69.4436 -41.7494 69.6921 23.6282 TIMING: 42619500 CPU: 13086.6, 0.00896385/step Wall: 13086.6, 0.00896385/step, 18.3771 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42619500 1894.5713 10385.7257 6847.8856 88.7499 -67876.5311 -477.2427 0.0000 0.0000 22040.2299 -27096.6115 311.4616 -49136.8414 -26918.9919 311.3396 82.5603 127.4094 310854.0642 3.2703 2.3582 LDB: ============= START OF LOAD BALANCING ============== 13090.3 LDB: ============== END OF LOAD BALANCING =============== 13090.3 LDB: =============== DONE WITH MIGRATION ================ 13090.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13090.7 LDB: Largest compute 280 load 0.037674 is 12.5% of average load 0.301045 LDB: Average compute 0.011348 is 3.8% of average load 0.301045 LDB: TIME 13090.7 LOAD: AVG 0.301045 MAX 0.32422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13090.7 LOAD: AVG 0.301045 MAX 0.32422 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13090.7 LOAD: AVG 0.301045 MAX 0.318777 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13090.7 LDB: =============== DONE WITH MIGRATION ================ 13090.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42620000 WRITING COORDINATES TO RESTART FILE AT STEP 42620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42620000 -318.755 -227.02 187.045 -227.02 170.115 -66.1355 187.045 -66.1355 -427.986 GPRESSURE: 42620000 -235.711 -75.035 217.395 -459.657 109.096 -193.824 114.302 -133.1 -334.416 PRESSAVG: 42620000 1.39521 39.7896 -25.8351 39.7896 12.1921 -5.34372 -25.8351 -5.34372 4.77934 GPRESSAVG: 42620000 -0.345647 41.8776 -24.4735 37.8805 12.3425 -4.62579 -24.933 -6.85865 6.33114 TIMING: 42620000 CPU: 13091.1, 0.00899903/step Wall: 13091.1, 0.00899903/step, 18.448 hours remaining, 3695.937500 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: 42620000 1875.7170 10414.3372 6815.9487 98.8868 -67561.0075 -615.0559 0.0000 0.0000 21786.2456 -27184.9280 307.8724 -48971.1737 -27021.6742 311.4113 -192.2090 -153.6768 312762.3316 6.1222 6.1093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42620000 PRESSURE: 42620500 -269.711 24.2329 263.148 24.2329 -440.718 263.703 263.148 263.703 238.008 GPRESSURE: 42620500 -118.082 39.839 202.147 -96.944 -441.623 450.41 173.493 68.3665 105.589 PRESSAVG: 42620500 -8.67366 -2.53795 37.8824 -2.53795 -34.4594 13.989 37.8824 13.989 -13.6096 GPRESSAVG: 42620500 -9.67081 -2.33021 38.4782 -3.30668 -34.0304 16.4953 37.335 11.4364 -12.0112 TIMING: 42620500 CPU: 13095.5, 0.00892524/step Wall: 13095.5, 0.00892524/step, 18.2955 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42620500 1870.6959 10490.0968 6880.1686 76.5680 -67629.3102 -733.4239 0.0000 0.0000 21956.1417 -27089.0631 310.2733 -49045.2048 -26923.1655 311.7863 -157.4738 -151.3720 310420.2646 -18.9142 -18.5708 PRESSURE: 42621000 -306.529 166.533 38.1553 166.533 155.624 -85.7285 38.1553 -85.7285 22.018 GPRESSURE: 42621000 -180.152 22.0592 79.5523 27.8869 45.1092 -81.0133 140.766 -167.029 69.8592 PRESSAVG: 42621000 5.95932 -10.8342 25.318 -10.8342 -23.6863 -25.3544 25.318 -25.3544 -30.0452 GPRESSAVG: 42621000 5.9409 -12.05 24.343 -9.72027 -23.2688 -25.2441 28.5334 -24.945 -30.9009 TIMING: 42621000 CPU: 13100, 0.00902113/step Wall: 13100, 0.00902113/step, 18.4908 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42621000 1877.7536 10362.5923 6809.6456 86.6832 -67787.3860 -686.5253 0.0000 0.0000 21933.7793 -27403.4573 309.9573 -49337.2366 -27227.2742 310.8556 -42.9625 -21.7277 310959.3130 -15.9241 -16.0763 LDB: ============= START OF LOAD BALANCING ============== 13104.7 LDB: ============== END OF LOAD BALANCING =============== 13104.7 LDB: =============== DONE WITH MIGRATION ================ 13104.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13105 LDB: Largest compute 137 load 0.035914 is 11.9% of average load 0.301120 LDB: Average compute 0.011337 is 3.8% of average load 0.301120 LDB: TIME 13105 LOAD: AVG 0.30112 MAX 0.322401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13105 LOAD: AVG 0.30112 MAX 0.322401 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13105 LOAD: AVG 0.30112 MAX 0.318479 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13105 LDB: =============== DONE WITH MIGRATION ================ 13105 Info: useSync: 1 useProxySync: 0 PRESSURE: 42621500 -262.46 -102.239 -82.0709 -102.239 -745.619 -33.8644 -82.0709 -33.8644 -44.0111 GPRESSURE: 42621500 -183.253 -136.995 -38.0075 10.6511 -689.902 -128.14 -112.585 -27.8133 -84.1506 PRESSAVG: 42621500 -52.7673 -53.4918 -2.47812 -53.4918 79.8713 32.3683 -2.47812 32.3683 -0.903634 GPRESSAVG: 42621500 -52.7359 -52.4087 -1.09837 -52.2513 78.1367 35.9104 -4.19766 32.6753 -0.668266 TIMING: 42621500 CPU: 13104.5, 0.00898489/step Wall: 13104.5, 0.00898489/step, 18.4153 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42621500 1875.4701 10550.5268 6881.6225 95.2466 -67826.0956 -614.7438 0.0000 0.0000 22010.1137 -27027.8596 311.0360 -49037.9733 -26860.4566 310.2897 -350.6969 -319.1021 310817.5483 8.7334 8.2442 PRESSURE: 42622000 -131.104 -35.4764 156.74 -35.4764 -35.389 -73.008 156.74 -73.008 65.0257 GPRESSURE: 42622000 -127.605 6.67036 81.7299 -140.77 124.196 -95.2046 103.436 -116.605 2.81945 PRESSAVG: 42622000 -5.47267 29.1725 25.4347 29.1725 7.6444 39.5397 25.4347 39.5397 -15.3568 GPRESSAVG: 42622000 -4.3487 26.8686 26.0896 28.5945 8.54422 39.5956 26.2857 39.0735 -16.2908 TIMING: 42622000 CPU: 13109.1, 0.00905545/step Wall: 13109.1, 0.00905545/step, 18.5586 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42622000 1816.4882 10403.6177 6783.0529 75.0733 -67711.1776 -670.1993 0.0000 0.0000 21905.6531 -27397.4917 309.5598 -49303.1447 -27229.3091 311.5716 -33.8225 -0.1967 309866.0886 -4.3950 -4.0318 PRESSURE: 42622500 -731.271 -93.9614 145.572 -93.9614 -62.0087 -150.728 145.572 -150.728 43.9158 GPRESSURE: 42622500 -656.712 -64.3093 110.958 -101.27 -132.063 -108.663 50.2659 154.886 90.3192 PRESSAVG: 42622500 -76.7413 -31.0493 20.6395 -31.0493 83.3354 29.0838 20.6395 29.0838 -24.7519 GPRESSAVG: 42622500 -78.4356 -30.6866 21.2606 -30.4472 84.7558 29.9043 19.0493 27.5715 -25.4935 TIMING: 42622500 CPU: 13113.5, 0.00894871/step Wall: 13113.5, 0.00894871/step, 18.3386 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42622500 1912.0477 10314.4335 6790.2359 85.1691 -67867.3071 -672.7347 0.0000 0.0000 21787.2588 -27650.8968 307.8868 -49438.1556 -27479.5452 309.4564 -249.7879 -232.8184 310545.2436 -6.0526 -6.3911 LDB: ============= START OF LOAD BALANCING ============== 13119.1 LDB: ============== END OF LOAD BALANCING =============== 13119.1 LDB: =============== DONE WITH MIGRATION ================ 13119.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13119.4 LDB: Largest compute 90 load 0.038864 is 12.8% of average load 0.302572 LDB: Average compute 0.011401 is 3.8% of average load 0.302572 LDB: TIME 13119.4 LOAD: AVG 0.302572 MAX 0.328096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13119.4 LOAD: AVG 0.302572 MAX 0.328096 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13119.4 LOAD: AVG 0.302572 MAX 0.320572 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13119.4 LDB: =============== DONE WITH MIGRATION ================ 13119.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42623000 -42.2431 -287.768 446.642 -287.768 81.5186 7.88487 446.642 7.88487 -208.726 GPRESSURE: 42623000 221.882 -46.8501 369.434 -181.545 -1.86126 28.8174 407.52 -39.3651 -317.505 PRESSAVG: 42623000 -16.6689 -12.5908 16.6665 -12.5908 11.813 16.5721 16.6665 16.5721 -9.44794 GPRESSAVG: 42623000 -14.8208 -10.7062 16.9109 -10.4769 12.6105 16.1193 17.5226 17.5788 -8.99415 TIMING: 42623000 CPU: 13118, 0.00904066/step Wall: 13118, 0.00904066/step, 18.5258 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42623000 1846.9865 10331.5390 6834.8638 83.8517 -67936.4890 -634.4862 0.0000 0.0000 21792.8392 -27680.8949 307.9656 -49473.7341 -27502.6876 309.1397 -56.4836 -32.4949 309930.9135 -4.7680 -3.7348 PRESSURE: 42623500 433.617 91.259 -329.945 91.259 530 51.1494 -329.945 51.1494 105.72 GPRESSURE: 42623500 363.114 -125.43 -155.942 42.3477 604.89 184.744 -217.652 -51.5018 150.841 PRESSAVG: 42623500 -63.7892 18.0357 -10.1756 18.0357 78.7611 -41.9986 -10.1756 -41.9985 -2.15186 GPRESSAVG: 42623500 -62.5179 18.5255 -9.86178 16.9976 79.0103 -41.4313 -11.3658 -40.7614 -1.92707 TIMING: 42623500 CPU: 13122.6, 0.00907854/step Wall: 13122.6, 0.00907854/step, 18.6022 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42623500 1797.2336 10328.1715 6861.1600 93.8658 -67766.8599 -641.8795 0.0000 0.0000 21785.1282 -27543.1804 307.8566 -49328.3085 -27381.9587 307.9900 356.4456 372.9485 310278.0431 4.2734 4.8551 PRESSURE: 42624000 -31.758 -228.359 -253.118 -228.359 -442.474 -209.735 -253.118 -209.735 -99.6912 GPRESSURE: 42624000 -80.0682 -219.945 -299.345 -433.27 -434.276 -120.596 -222.183 -110.525 -32.9906 PRESSAVG: 42624000 19.8659 -33.0723 10.2703 -33.0723 -29.3863 -74.2201 10.2703 -74.2201 -2.79211 GPRESSAVG: 42624000 18.3159 -35.0248 8.04828 -34.9846 -27.3752 -75.231 9.6037 -74.211 -2.53307 TIMING: 42624000 CPU: 13127.1, 0.00901696/step Wall: 13127.1, 0.00901696/step, 18.4748 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42624000 1803.4937 10244.4065 6792.5329 79.9224 -67752.4415 -769.6699 0.0000 0.0000 21875.5242 -27726.2316 309.1341 -49601.7559 -27555.6645 307.9779 -191.3078 -182.4450 310590.6561 -4.1042 -3.8641 PRESSURE: 42624500 -602.214 -88.4913 -88.556 -88.4913 45.7859 -114.967 -88.556 -114.967 485.92 GPRESSURE: 42624500 -419.087 7.06877 -96.4546 -11.0614 54.6256 14.4102 -192.89 -163.79 250.755 PRESSAVG: 42624500 -41.5811 12.9278 23.5413 12.9278 16.5424 14.7253 23.5413 14.7253 18.1429 GPRESSAVG: 42624500 -41.0084 15.706 26.2109 12.8802 16.679 14.4599 22.6907 14.974 18.1292 TIMING: 42624500 CPU: 13131.6, 0.00901181/step Wall: 13131.6, 0.00901181/step, 18.4629 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42624500 1830.2479 10278.5357 6848.5106 85.6609 -67712.3757 -648.9181 0.0000 0.0000 22092.3108 -27226.0280 312.1976 -49318.3388 -27051.8019 309.4869 -23.5028 -37.9021 311343.5755 -2.2986 -2.0667 LDB: ============= START OF LOAD BALANCING ============== 13133.5 LDB: ============== END OF LOAD BALANCING =============== 13133.5 LDB: =============== DONE WITH MIGRATION ================ 13133.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13133.9 LDB: Largest compute 104 load 0.039660 is 13.2% of average load 0.300055 LDB: Average compute 0.011338 is 3.8% of average load 0.300055 LDB: TIME 13133.9 LOAD: AVG 0.300055 MAX 0.323456 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13133.9 LOAD: AVG 0.300055 MAX 0.323456 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13133.9 LOAD: AVG 0.300055 MAX 0.317568 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13133.9 LDB: =============== DONE WITH MIGRATION ================ 13133.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42625000 WRITING COORDINATES TO RESTART FILE AT STEP 42625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42625000 79.5421 -37.016 153.566 -37.016 853.125 -372.189 153.566 -372.189 -14.3051 GPRESSURE: 42625000 97.9543 29.9364 113.026 -37.6482 835.417 -626.137 171.703 -179.389 59.8125 PRESSAVG: 42625000 -21.9983 -8.36797 12.9856 -8.36797 20.6854 -59.9348 12.9856 -59.9348 34.0329 GPRESSAVG: 42625000 -20.0126 -11.3997 13.4394 -9.78956 19.6196 -59.1173 15.4007 -60.2838 35.5826 TIMING: 42625000 CPU: 13136.1, 0.00904783/step Wall: 13136.1, 0.00904783/step, 18.5355 hours remaining, 3695.937500 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: 42625000 1874.3037 10381.4062 6895.7037 99.4120 -67785.9473 -473.3689 0.0000 0.0000 21784.3697 -27224.1208 307.8459 -49008.4905 -27058.8139 310.1030 306.1206 331.0613 311042.0481 10.9067 11.7299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42625000 PRESSURE: 42625500 -345.29 -279.743 -71.073 -279.743 458.406 177.804 -71.073 177.804 135.195 GPRESSURE: 42625500 -246.126 -216.506 -251.603 -343.462 306.722 -3.02606 -10.136 118.045 223.315 PRESSAVG: 42625500 -26.1454 -29.3411 20.9297 -29.3411 102.283 15.9496 20.9297 15.9496 -10.0064 GPRESSAVG: 42625500 -27.6689 -30.511 21.5595 -27.7368 103.675 15.1333 19.7734 16.5165 -10.8717 TIMING: 42625500 CPU: 13140.7, 0.00912845/step Wall: 13140.7, 0.00912845/step, 18.6994 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42625500 1854.2372 10249.1077 6819.6297 81.0398 -67635.2409 -601.2342 0.0000 0.0000 22030.4853 -27201.9755 311.3239 -49232.4607 -27025.5451 310.3296 82.7703 94.6369 312001.1728 22.0439 21.7114 PRESSURE: 42626000 344.189 -153.499 84.732 -153.499 466.592 -211.401 84.732 -211.401 294.661 GPRESSURE: 42626000 212.251 79.0028 75.3767 -74.2289 512.591 -241.148 220.802 -41.2057 383.406 PRESSAVG: 42626000 28.7573 10.608 31.9974 10.608 -21.2119 21.8812 31.9974 21.8812 27.2775 GPRESSAVG: 42626000 28.353 12.2448 31.6383 9.51667 -21.1125 22.1323 31.777 20.0361 27.7909 TIMING: 42626000 CPU: 13145.3, 0.00912524/step Wall: 13145.3, 0.00912524/step, 18.6915 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42626000 1834.6480 10319.5625 6878.3824 86.2716 -67707.8913 -648.8366 0.0000 0.0000 21950.9856 -27286.8778 310.2005 -49237.8634 -27113.1893 310.2252 368.4809 369.4162 310746.4150 11.6076 11.6771 LDB: ============= START OF LOAD BALANCING ============== 13148.1 LDB: ============== END OF LOAD BALANCING =============== 13148.1 LDB: =============== DONE WITH MIGRATION ================ 13148.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13148.5 LDB: Largest compute 280 load 0.036057 is 12.0% of average load 0.300097 LDB: Average compute 0.011319 is 3.8% of average load 0.300097 LDB: TIME 13148.5 LOAD: AVG 0.300097 MAX 0.327835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13148.5 LOAD: AVG 0.300097 MAX 0.327835 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13148.5 LOAD: AVG 0.300097 MAX 0.318071 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13148.5 LDB: =============== DONE WITH MIGRATION ================ 13148.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42626500 148.94 64.886 -89.2331 64.886 -48.1934 -6.92382 -89.2331 -6.92382 213.169 GPRESSURE: 42626500 152.989 132.709 84.7048 107.969 129.277 75.3475 -78.2694 54.6375 108.183 PRESSAVG: 42626500 40.9116 -26.0358 -35.7457 -26.0358 -40.6504 36.9611 -35.7457 36.9611 -4.53419 GPRESSAVG: 42626500 39.4602 -29.3526 -34.6341 -26.6756 -41.184 38.2228 -36.9062 37.2421 -5.42743 TIMING: 42626500 CPU: 13149.8, 0.00908579/step Wall: 13149.8, 0.00908579/step, 18.6095 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42626500 1880.9592 10388.7645 6826.8345 89.4704 -67822.2210 -552.1762 0.0000 0.0000 21879.3795 -27308.9891 309.1886 -49188.3686 -27148.9185 309.7229 104.6383 130.1498 311252.5767 -1.4243 -2.3837 PRESSURE: 42627000 -533.863 228.424 -0.988233 228.424 -222.096 -140.002 -0.988233 -140.002 138.398 GPRESSURE: 42627000 -416.489 221.05 -58.8539 153.883 -223.039 -182.555 87.3343 -204.125 26.9975 PRESSAVG: 42627000 -15.1362 -27.4095 37.7098 -27.4095 38.9726 -4.63263 37.7098 -4.63263 -0.726959 GPRESSAVG: 42627000 -13.8159 -28.5569 36.995 -29.2054 38.3258 -4.74516 36.1929 -4.18454 -2.85927 TIMING: 42627000 CPU: 13154.3, 0.00907618/step Wall: 13154.3, 0.00907619/step, 18.5885 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42627000 1913.2572 10439.6453 6866.8937 84.9829 -67688.6013 -758.4119 0.0000 0.0000 21866.4857 -27275.7483 309.0064 -49142.2340 -27103.8168 309.5337 -205.8537 -204.1766 309800.1831 7.7031 7.2169 PRESSURE: 42627500 -215.893 -272.933 -144.626 -272.933 481.942 -18.9469 -144.626 -18.9469 46.326 GPRESSURE: 42627500 -45.1335 -415.183 -189.584 -435.157 295.157 -259.768 -3.481 203.406 139.573 PRESSAVG: 42627500 -53.1782 -24.9726 -9.87025 -24.9726 -3.03759 -31.7705 -9.87025 -31.7705 9.56837 GPRESSAVG: 42627500 -53.5309 -24.0201 -9.56975 -24.932 -4.03736 -31.5011 -11.7548 -32.9552 9.30152 TIMING: 42627500 CPU: 13158.9, 0.00907237/step Wall: 13158.9, 0.00907237/step, 18.5795 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42627500 1830.1904 10403.4896 6859.9723 77.2666 -67964.5636 -458.8094 0.0000 0.0000 21973.7683 -27278.6857 310.5224 -49252.4541 -27104.3868 311.0726 104.1253 129.8657 311963.3819 -15.5491 -16.0889 LDB: ============= START OF LOAD BALANCING ============== 13162.6 LDB: ============== END OF LOAD BALANCING =============== 13162.6 LDB: =============== DONE WITH MIGRATION ================ 13162.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13163 LDB: Largest compute 90 load 0.037973 is 12.6% of average load 0.300339 LDB: Average compute 0.011305 is 3.8% of average load 0.300339 LDB: TIME 13163 LOAD: AVG 0.300339 MAX 0.324552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13163 LOAD: AVG 0.300339 MAX 0.324552 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13163 LOAD: AVG 0.300339 MAX 0.317413 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13163 LDB: =============== DONE WITH MIGRATION ================ 13163 Info: useSync: 1 useProxySync: 0 PRESSURE: 42628000 362.632 191.005 0.348246 191.005 552.4 -407.33 0.348246 -407.33 -34.6446 GPRESSURE: 42628000 372.582 71.392 8.56165 65.9592 507.042 -336.647 247.916 -394.427 50.6186 PRESSAVG: 42628000 -11.6395 -7.89804 -22.7806 -7.89804 -3.08847 -2.46561 -22.7806 -2.46561 -14.1628 GPRESSAVG: 42628000 -12.9632 -9.14464 -21.0901 -8.12493 -2.78995 -2.05264 -22.5368 -2.7702 -13.772 TIMING: 42628000 CPU: 13163.4, 0.00903254/step Wall: 13163.4, 0.00903254/step, 18.4966 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42628000 1838.3261 10431.5066 6860.7540 89.2080 -67896.9588 -535.8676 0.0000 0.0000 22034.2364 -27178.7953 311.3769 -49213.0317 -27014.4862 311.4174 293.4627 310.0808 310211.6612 -9.6303 -9.8417 PRESSURE: 42628500 -548.025 -9.66051 -349.795 -9.66051 -352.016 -109.583 -349.795 -109.583 141.294 GPRESSURE: 42628500 -311.161 77.1239 -198.625 174.384 -496.867 2.18253 -347.493 -64.7484 63.1935 PRESSAVG: 42628500 3.78105 -44.8602 13.5964 -44.8602 16.9769 -10.7848 13.5964 -10.7848 -8.08559 GPRESSAVG: 42628500 4.49608 -41.2622 13.6027 -46.2638 14.0806 -10.1409 13.6038 -10.5029 -4.86187 TIMING: 42628500 CPU: 13167.9, 0.0090402/step Wall: 13167.9, 0.0090402/step, 18.5111 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42628500 1897.6897 10532.7971 6843.2314 77.5656 -67635.5657 -668.3077 0.0000 0.0000 22072.0184 -26880.5712 311.9108 -48952.5896 -26721.5046 311.7819 -252.9158 -248.2784 311786.6653 4.2241 4.5716 PRESSURE: 42629000 -39.1786 -73.4745 -166.923 -73.4745 351.196 -287.647 -166.923 -287.647 -399.875 GPRESSURE: 42629000 -122.009 -97.7855 -244.785 -38.4939 430.457 -179.6 3.19892 -146.362 -398.786 PRESSAVG: 42629000 53.2947 -75.7444 -38.1588 -75.7444 -54.38 -12.4098 -38.1588 -12.4098 16.9166 GPRESSAVG: 42629000 51.5967 -78.4833 -36.992 -73.5804 -55.7148 -11.5871 -36.3781 -11.2924 17.4254 TIMING: 42629000 CPU: 13172.4, 0.0089609/step Wall: 13172.4, 0.0089609/step, 18.3475 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42629000 1899.2751 10308.0687 6824.9321 76.3368 -67887.2610 -650.4298 0.0000 0.0000 22280.1318 -27148.9464 314.8518 -49429.0782 -26972.1071 312.6028 -29.2861 -30.1123 311074.4687 5.2771 4.4358 LDB: ============= START OF LOAD BALANCING ============== 13177 LDB: ============== END OF LOAD BALANCING =============== 13177 LDB: =============== DONE WITH MIGRATION ================ 13177 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13177.4 LDB: Largest compute 1354 load 0.035953 is 12.0% of average load 0.300545 LDB: Average compute 0.011332 is 3.8% of average load 0.300545 LDB: TIME 13177.4 LOAD: AVG 0.300545 MAX 0.325022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3695.94 MB LDB: TIME 13177.4 LOAD: AVG 0.300545 MAX 0.325022 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: TIME 13177.4 LOAD: AVG 0.300545 MAX 0.318377 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3695.94 MB LDB: ============== END OF LOAD BALANCING =============== 13177.4 LDB: =============== DONE WITH MIGRATION ================ 13177.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42629500 -403.478 -51.0822 -39.4634 -51.0822 -135.234 20.7928 -39.4634 20.7928 100.614 GPRESSURE: 42629500 -265.421 -246.345 -25.3528 -36.3682 -124.855 217.046 112.523 83.4338 21.5427 PRESSAVG: 42629500 -43.4629 -33.967 -52.8473 -33.967 17.7898 64.6338 -52.8473 64.6338 32.6635 GPRESSAVG: 42629500 -42.158 -33.7728 -54.0166 -37.0442 18.4886 64.3742 -54.2668 64.384 32.7396 TIMING: 42629500 CPU: 13176.9, 0.00900271/step Wall: 13176.9, 0.00900271/step, 18.4318 hours remaining, 3695.937500 MB of memory in use. ENERGY: 42629500 1924.0899 10438.6185 6868.4814 80.4254 -67791.5425 -599.8772 0.0000 0.0000 21835.4502 -27244.3543 308.5678 -49079.8045 -27073.0408 310.8509 -146.0327 -122.9110 311923.4543 2.3301 3.0234 WRITING COORDINATES TO DCD FILE AT STEP 42630000 WRITING COORDINATES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42630000 427.602 -309.64 19.9351 -309.64 -248.063 -574.751 19.9351 -574.751 42.1301 GPRESSURE: 42630000 407.466 -413.255 71.367 -188.414 -68.0819 -537.042 -123.379 -587.554 -12.6048 PRESSAVG: 42630000 -17.2691 -37.6547 -22.9728 -37.6547 54.1685 31.7289 -22.9728 31.7289 23.1514 GPRESSAVG: 42630000 -16.9015 -37.4098 -23.6958 -36.2178 54.1073 31.591 -24.237 31.5911 21.6902 TIMING: 42630000 CPU: 13181.4, 0.00905228/step Wall: 13181.4, 0.00905228/step, 18.532 hours remaining, 3701.937500 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: 42630000 1867.8589 10421.3220 6867.9620 80.2318 -67921.3682 -495.5784 0.0000 0.0000 21896.2498 -27283.3221 309.4270 -49179.5720 -27116.6247 311.2690 73.8897 108.9264 310512.9655 20.0169 19.6320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42630000 PRESSURE: 42630500 -526.072 29.6997 535.107 29.6997 0.445378 96.2012 535.107 96.2012 225.082 GPRESSURE: 42630500 -390.544 -147.175 594.669 -150.627 -186.781 78.3537 261.02 38.8396 275.404 PRESSAVG: 42630500 65.4811 -109.997 -35.8205 -109.997 -89.6847 8.65509 -35.8205 8.65509 -2.33231 GPRESSAVG: 42630500 67.5811 -110.664 -33.4305 -108.081 -88.8289 6.8884 -35.7662 7.86909 -1.95599 TIMING: 42630500 CPU: 13185.9, 0.00896209/step Wall: 13185.9, 0.00896209/step, 18.3461 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42630500 1853.1523 10315.3177 6871.1468 71.0392 -67861.7147 -610.4649 0.0000 0.0000 22128.3253 -27233.1981 312.7065 -49361.5234 -27057.5621 310.0948 -100.1814 -100.6403 311995.5729 -8.8453 -7.7346 LDB: ============= START OF LOAD BALANCING ============== 13191.4 LDB: ============== END OF LOAD BALANCING =============== 13191.4 LDB: =============== DONE WITH MIGRATION ================ 13191.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13191.8 LDB: Largest compute 137 load 0.038845 is 12.9% of average load 0.300220 LDB: Average compute 0.011342 is 3.8% of average load 0.300220 LDB: TIME 13191.8 LOAD: AVG 0.30022 MAX 0.332206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13191.8 LOAD: AVG 0.30022 MAX 0.332206 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13191.8 LOAD: AVG 0.30022 MAX 0.318134 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13191.8 LDB: =============== DONE WITH MIGRATION ================ 13191.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42631000 582.754 239.43 -416.767 239.43 -59.1623 -55.0983 -416.767 -55.0983 -444.994 GPRESSURE: 42631000 486.118 55.3305 -388.503 268.252 -132.821 -149.807 -535.597 94.3543 -269.312 PRESSAVG: 42631000 32.279 -55.9428 -51.9825 -55.9428 -15.3963 -29.6984 -51.9825 -29.6984 -15.2858 GPRESSAVG: 42631000 30.6876 -54.0525 -52.5683 -59.109 -13.7974 -29.0022 -55.3848 -29.647 -15.6667 TIMING: 42631000 CPU: 13190.4, 0.00899048/step Wall: 13190.4, 0.00899048/step, 18.403 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42631000 1899.0884 10397.9518 6884.6663 83.3941 -67685.6507 -734.0468 0.0000 0.0000 21890.5712 -27264.0258 309.3467 -49154.5970 -27090.8291 310.4302 26.1993 27.9951 311893.1596 0.5323 0.4078 PRESSURE: 42631500 17.9686 216.41 -45.3264 216.41 171.195 57.6084 -45.3264 57.6084 -257.985 GPRESSURE: 42631500 -12.6288 19.345 -159.725 287.098 136.271 68.3887 180.352 173.46 -135.958 PRESSAVG: 42631500 -44.6822 -8.46884 -12.6898 -8.46884 4.12359 51.6941 -12.6898 51.6941 14.4276 GPRESSAVG: 42631500 -44.0947 -8.80697 -12.3131 -7.80753 4.89179 48.5119 -12.3845 50.1049 12.5045 TIMING: 42631500 CPU: 13194.9, 0.00896681/step Wall: 13194.9, 0.00896681/step, 18.3533 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42631500 1870.2290 10471.0583 6889.2057 80.6840 -67929.7970 -618.3143 0.0000 0.0000 21874.3620 -27362.5722 309.1177 -49236.9342 -27197.5327 310.3144 -22.9405 -4.1052 309509.0234 -8.7104 -8.8995 PRESSURE: 42632000 -392.55 -160.891 -302.207 -160.891 -245.22 -55.8725 -302.207 -55.8725 -274.444 GPRESSURE: 42632000 -399.402 -189.307 -73.6868 59.7119 -6.19669 36.8017 -224.011 -134.021 -371.332 PRESSAVG: 42632000 -36.3273 -75.7187 -7.96063 -75.7187 105.978 111.644 -7.96063 111.644 5.42112 GPRESSAVG: 42632000 -36.3595 -74.3711 -6.74367 -75.7059 104.56 111.167 -8.67703 109.691 5.27073 TIMING: 42632000 CPU: 13199.3, 0.00892421/step Wall: 13199.3, 0.00892421/step, 18.2649 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42632000 1908.9145 10403.6688 6869.5382 90.6033 -67817.6549 -754.5266 0.0000 0.0000 21965.9864 -27333.4703 310.4124 -49299.4567 -27167.1825 309.8888 -304.0712 -258.9768 308833.4703 25.0240 24.4904 PRESSURE: 42632500 -565.073 167.232 -420.305 167.232 196.17 -202.518 -420.305 -202.518 151.58 GPRESSURE: 42632500 -443.24 250.205 -617.509 55.6172 258.257 -145.243 -297.373 -503.597 42.677 PRESSAVG: 42632500 -2.07446 -66.4731 -53.4818 -66.4731 43.052 8.34885 -53.4818 8.34885 -5.94679 GPRESSAVG: 42632500 0.0157186 -65.3057 -53.7674 -63.5218 40.1218 8.4603 -51.5322 7.99591 -7.11388 TIMING: 42632500 CPU: 13203.8, 0.00891168/step Wall: 13203.8, 0.00891167/step, 18.238 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42632500 1866.7109 10326.4723 6874.6893 87.9124 -67639.3470 -643.2331 0.0000 0.0000 21920.3073 -27206.4880 309.7669 -49126.7953 -27033.6874 310.0633 -72.4409 -47.4352 311522.0513 11.6769 11.0079 LDB: ============= START OF LOAD BALANCING ============== 13205.7 LDB: ============== END OF LOAD BALANCING =============== 13205.7 LDB: =============== DONE WITH MIGRATION ================ 13205.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13206.1 LDB: Largest compute 137 load 0.039897 is 13.3% of average load 0.300458 LDB: Average compute 0.011334 is 3.8% of average load 0.300458 LDB: TIME 13206.1 LOAD: AVG 0.300458 MAX 0.325841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13206.1 LOAD: AVG 0.300458 MAX 0.325841 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13206.1 LOAD: AVG 0.300458 MAX 0.318195 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13206.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13206.1 PRESSURE: 42633000 -674.806 110.376 5.93176 110.376 -345.706 -179.889 5.93176 -179.889 -485.339 GPRESSURE: 42633000 -676.79 41.3892 -98.7369 249.681 -388.057 -174.898 98.6014 -225.284 -409.024 PRESSAVG: 42633000 -2.59355 -4.80386 17.156 -4.80386 40.9595 15.4701 17.156 15.4701 8.89379 GPRESSAVG: 42633000 -5.39278 -4.17355 17.2833 -4.04278 40.6791 15.5861 16.6034 14.4801 9.30133 TIMING: 42633000 CPU: 13208.3, 0.00894706/step Wall: 13208.3, 0.00894706/step, 18.3092 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42633000 1843.5135 10339.3141 6922.7122 94.1048 -67602.7992 -702.7724 0.0000 0.0000 21995.2829 -27110.6440 310.8264 -49105.9269 -26936.3093 311.4440 -501.9501 -491.2904 311541.2708 15.7533 14.8625 PRESSURE: 42633500 354.967 84.9491 21.4563 84.9491 -258.709 11.3878 21.4563 11.3878 -390.633 GPRESSURE: 42633500 252.982 63.2721 -25.9038 74.8333 -238.051 -112.745 143.868 -43.7995 -254.997 PRESSAVG: 42633500 12.9181 -45.6991 -12.4331 -45.6991 49.8681 -20.9538 -12.4331 -20.9538 -9.68136 GPRESSAVG: 42633500 11.4165 -45.4363 -13.1651 -46.1187 49.9154 -21.6827 -12.6891 -18.7563 -10.8129 TIMING: 42633500 CPU: 13212.7, 0.00893612/step Wall: 13212.7, 0.00893612/step, 18.2855 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42633500 1903.0352 10307.6322 6833.7133 82.3838 -67670.9413 -753.7410 0.0000 0.0000 21940.4626 -27357.4553 310.0518 -49297.9179 -27180.3406 310.3932 -98.1250 -80.0221 309378.0208 17.7016 16.8397 PRESSURE: 42634000 -299.308 346.398 -395.941 346.398 145.515 -48.6335 -395.941 -48.6335 268.596 GPRESSURE: 42634000 -291.171 405.211 -268.82 249.002 275.799 -21.4502 -415.684 -211.353 158.593 PRESSAVG: 42634000 -25.5152 -35.412 -11.3185 -35.412 -44.9352 -45.3992 -11.3185 -45.3992 -1.99485 GPRESSAVG: 42634000 -25.0775 -36.3354 -10.2718 -34.2154 -43.9181 -47.4301 -12.2297 -45.9183 -1.69165 TIMING: 42634000 CPU: 13217.2, 0.00896073/step Wall: 13217.2, 0.00896073/step, 18.3346 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42634000 1853.6487 10342.9134 6870.4040 83.9492 -67746.6071 -708.8972 0.0000 0.0000 21901.9735 -27402.6156 309.5078 -49304.5891 -27233.7554 309.5735 38.2679 47.7405 310092.2945 -24.1484 -23.5624 LDB: ============= START OF LOAD BALANCING ============== 13220.1 LDB: ============== END OF LOAD BALANCING =============== 13220.1 LDB: =============== DONE WITH MIGRATION ================ 13220.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13220.4 LDB: Largest compute 2537 load 0.036351 is 12.1% of average load 0.300437 LDB: Average compute 0.011360 is 3.8% of average load 0.300437 LDB: TIME 13220.4 LOAD: AVG 0.300437 MAX 0.326768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13220.4 LOAD: AVG 0.300437 MAX 0.326768 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13220.4 LOAD: AVG 0.300437 MAX 0.318359 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13220.4 LDB: =============== DONE WITH MIGRATION ================ 13220.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42634500 176.157 85.8819 -27.24 85.8819 -271.191 -46.5897 -27.24 -46.5897 -197.531 GPRESSURE: 42634500 230.337 -57.9164 -16.3174 -148.947 -196.345 89.5138 -18.327 224.183 -277.21 PRESSAVG: 42634500 -47.6987 -22.2959 10.6153 -22.2959 33.9687 -72.8311 10.6153 -72.8311 -3.2238 GPRESSAVG: 42634500 -48.1026 -22.3689 12.7114 -20.583 33.1829 -73.2328 11.188 -73.9949 -2.91646 TIMING: 42634500 CPU: 13221.7, 0.00905728/step Wall: 13221.7, 0.00905728/step, 18.5309 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42634500 1861.3018 10338.5745 6818.5107 76.5405 -67657.8554 -806.5914 0.0000 0.0000 21739.9927 -27629.5266 307.2188 -49369.5192 -27464.8479 308.0149 -97.5215 -81.0727 310420.1801 -5.6513 -5.9454 WRITING COORDINATES TO DCD FILE AT STEP 42635000 WRITING COORDINATES TO RESTART FILE AT STEP 42635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42635000 698.263 -9.04347 4.0656 -9.04347 572.761 -264.355 4.0656 -264.355 73.2134 GPRESSURE: 42635000 893.714 -38.8588 26.2456 -150.655 376.727 -297.201 -25.0815 -123.491 164.137 PRESSAVG: 42635000 -43.6823 -82.9546 -6.0196 -82.9546 48.5647 20.6329 -6.0196 20.6329 25.773 GPRESSAVG: 42635000 -43.5126 -83.3979 -7.21779 -83.3899 47.3879 20.8832 -3.673 18.6796 24.5091 TIMING: 42635000 CPU: 13226.2, 0.00900146/step Wall: 13226.2, 0.00900146/step, 18.4155 hours remaining, 3701.937500 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: 42635000 1839.0097 10301.7820 6828.7264 82.4701 -67937.4837 -456.7227 0.0000 0.0000 21806.0170 -27536.2011 308.1518 -49342.2181 -27367.0004 308.3831 448.0789 478.1928 309943.4318 10.2184 9.4615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42635000 PRESSURE: 42635500 834.153 -33.6732 31.8636 -33.6732 421.823 39.2206 31.8636 39.2206 212.829 GPRESSURE: 42635500 928.965 46.7469 -37.0313 -15.1091 326.241 9.27331 -41.2686 -54.4977 207.145 PRESSAVG: 42635500 53.0233 -34.0287 -61.4537 -34.0287 -66.9958 -40.4501 -61.4537 -40.4501 -22.1036 GPRESSAVG: 42635500 53.6905 -33.8378 -63.2089 -34.0792 -65.7527 -39.7447 -60.5062 -39.8647 -21.7636 TIMING: 42635500 CPU: 13230.8, 0.00904398/step Wall: 13230.8, 0.00904398/step, 18.5012 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42635500 1908.3773 10402.5609 6825.6818 78.9205 -68089.5419 -465.5038 0.0000 0.0000 21641.2249 -27698.2804 305.8231 -49339.5053 -27521.5340 309.0988 489.6017 487.4503 308502.3820 -12.0253 -11.2753 LDB: ============= START OF LOAD BALANCING ============== 13234.5 LDB: ============== END OF LOAD BALANCING =============== 13234.5 LDB: =============== DONE WITH MIGRATION ================ 13234.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13234.9 LDB: Largest compute 104 load 0.040030 is 13.3% of average load 0.301707 LDB: Average compute 0.011384 is 3.8% of average load 0.301707 LDB: TIME 13234.9 LOAD: AVG 0.301707 MAX 0.330113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13234.9 LOAD: AVG 0.301707 MAX 0.330113 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13234.9 LOAD: AVG 0.301707 MAX 0.319754 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13234.9 LDB: =============== DONE WITH MIGRATION ================ 13234.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42636000 -94.364 -208.256 -239.318 -208.256 -100.04 83.952 -239.318 83.952 -27.4319 GPRESSURE: 42636000 32.435 -188.899 -242.34 -201.176 -156.026 101.365 -248.911 -248.666 39.6573 PRESSAVG: 42636000 -36.6609 -42.0538 32.0883 -42.0538 -15.3057 -6.48946 32.0883 -6.48946 -12.337 GPRESSAVG: 42636000 -39.0358 -41.1859 32.4802 -41.4577 -14.2326 -3.65492 30.7746 -7.03604 -10.2687 TIMING: 42636000 CPU: 13235.3, 0.00907728/step Wall: 13235.3, 0.00907728/step, 18.5681 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42636000 1860.2848 10257.0840 6837.7411 80.5743 -68032.2028 -666.0149 0.0000 0.0000 21885.7277 -27776.8057 309.2783 -49662.5335 -27598.6185 307.8273 -73.9454 -27.9778 309817.4903 -21.4345 -21.1790 PRESSURE: 42636500 -348 -22.5837 88.4252 -22.5837 -125.592 -138.599 88.4252 -138.599 -635.808 GPRESSURE: 42636500 -389.521 -81.7718 -75.3001 -156.965 -176.293 -28.9566 -87.988 -104.049 -498.013 PRESSAVG: 42636500 -23.393 10.7644 7.03662 10.7644 64.3518 15.1813 7.03662 15.1813 10.011 GPRESSAVG: 42636500 -21.7586 10.8717 7.57599 10.3676 63.2684 15.4866 6.94369 17.0794 8.38562 TIMING: 42636500 CPU: 13239.8, 0.00900753/step Wall: 13239.8, 0.00900753/step, 18.4241 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42636500 1851.7968 10430.4095 6857.0015 78.7433 -67650.7183 -787.5662 0.0000 0.0000 21737.5294 -27482.8039 307.1840 -49220.3333 -27315.6686 308.3342 -369.8001 -354.6091 311432.3386 16.9899 16.6318 PRESSURE: 42637000 600.662 -187.107 -22.5238 -187.107 6.35834 -324.452 -22.5238 -324.452 495.917 GPRESSURE: 42637000 567.454 -173.145 -35.2149 -308.487 137.402 -282.749 25.62 -364.607 514.812 PRESSAVG: 42637000 -7.50917 -43.6831 1.20493 -43.6831 74.0448 5.56634 1.20493 5.56634 0.0194171 GPRESSAVG: 42637000 -6.30747 -42.0211 2.39983 -44.5013 74.2261 5.76923 1.50748 3.37854 0.040357 TIMING: 42637000 CPU: 13244.3, 0.00908959/step Wall: 13244.3, 0.00908959/step, 18.5907 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42637000 1827.1708 10414.6266 6890.9605 85.2940 -67650.5277 -585.1035 0.0000 0.0000 21929.0661 -27088.5132 309.8907 -49017.5793 -26922.0570 310.4478 367.6459 406.5559 310299.5845 22.1850 22.6530 LDB: ============= START OF LOAD BALANCING ============== 13249 LDB: ============== END OF LOAD BALANCING =============== 13249 LDB: =============== DONE WITH MIGRATION ================ 13249 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13249.4 LDB: Largest compute 2599 load 0.037676 is 12.6% of average load 0.299937 LDB: Average compute 0.011307 is 3.8% of average load 0.299937 LDB: TIME 13249.4 LOAD: AVG 0.299937 MAX 0.329714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13249.4 LOAD: AVG 0.299937 MAX 0.329714 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13249.4 LOAD: AVG 0.299937 MAX 0.317113 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13249.4 LDB: =============== DONE WITH MIGRATION ================ 13249.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42637500 364.556 -197.626 38.8445 -197.626 -264.806 -141.916 38.8445 -141.916 -47.7137 GPRESSURE: 42637500 450.741 -25.1623 95.0296 -412.153 -317.713 -112.35 191.837 -199.906 -14.4345 PRESSAVG: 42637500 -28.0259 -106.577 50.036 -106.577 -5.32353 -2.75318 50.036 -2.75318 -7.35174 GPRESSAVG: 42637500 -28.3962 -109.903 50.9987 -107.986 -5.96063 -1.10762 47.9648 -2.73837 -6.95693 TIMING: 42637500 CPU: 13248.9, 0.00906732/step Wall: 13248.9, 0.00906732/step, 18.5439 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42637500 1943.9298 10590.6586 6876.3336 68.9887 -67769.3960 -552.2449 0.0000 0.0000 21839.8046 -27001.9256 308.6293 -48841.7301 -26834.8076 311.8451 17.3456 39.5313 311217.1864 -13.5670 -13.7712 PRESSURE: 42638000 -335.641 -121.259 -190.33 -121.259 -152.968 217.071 -190.33 217.071 46.9404 GPRESSURE: 42638000 -317.743 -103.064 -256.3 -151.914 -119.555 81.0762 -181.337 61.2718 3.3438 PRESSAVG: 42638000 -49.6472 -56.6001 -17.9725 -56.6001 47.264 -25.1821 -17.9725 -25.1821 28.4647 GPRESSAVG: 42638000 -49.4464 -56.9528 -19.1019 -56.1102 47.2797 -26.8412 -17.0133 -27.2506 27.8814 TIMING: 42638000 CPU: 13253.3, 0.00891314/step Wall: 13253.3, 0.00891314/step, 18.2274 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42638000 1911.6449 10252.8082 6819.5956 73.0498 -67355.5611 -852.8047 0.0000 0.0000 21884.5875 -27266.6797 309.2622 -49151.2671 -27089.0604 311.4674 -147.2232 -144.6513 310732.0869 8.6938 8.5715 PRESSURE: 42638500 358.947 -11.2689 354.923 -11.2689 -32.775 22.2157 354.923 22.2157 240.58 GPRESSURE: 42638500 293.199 -25.2434 310.416 98.5015 -80.9456 128.26 175.981 243.03 391.011 PRESSAVG: 42638500 -86.7714 -6.85399 -39.6989 -6.85399 28.8752 -32.9787 -39.6989 -32.9787 42.9898 GPRESSAVG: 42638500 -88.2511 -6.08055 -41.6502 -7.06599 29.8199 -31.9793 -40.9352 -31.5955 43.6273 TIMING: 42638500 CPU: 13257.8, 0.00892105/step Wall: 13257.8, 0.00892105/step, 18.2423 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42638500 1882.3338 10358.4114 6837.4853 94.4897 -67611.8041 -568.2143 0.0000 0.0000 22031.4623 -26975.8359 311.3377 -49007.2981 -26802.7804 312.1881 188.9173 201.0880 310414.7263 -4.9688 -4.9346 LDB: ============= START OF LOAD BALANCING ============== 13263.3 LDB: ============== END OF LOAD BALANCING =============== 13263.3 LDB: =============== DONE WITH MIGRATION ================ 13263.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13263.7 LDB: Largest compute 2512 load 0.035975 is 12.0% of average load 0.299579 LDB: Average compute 0.011301 is 3.8% of average load 0.299579 LDB: TIME 13263.7 LOAD: AVG 0.299579 MAX 0.325489 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13263.7 LOAD: AVG 0.299579 MAX 0.325489 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13263.7 LOAD: AVG 0.299579 MAX 0.316765 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13263.7 LDB: =============== DONE WITH MIGRATION ================ 13263.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42639000 216.936 528.159 -51.0915 528.159 -471.853 -216.888 -51.0915 -216.888 -174.527 GPRESSURE: 42639000 240.991 291.064 -25.0614 336.204 -551.894 -310.741 -22.8589 -305.99 -44.5383 PRESSAVG: 42639000 35.4863 -41.3628 -91.2015 -41.3628 0.286861 14.1287 -91.2015 14.1287 68.2711 GPRESSAVG: 42639000 35.397 -42.4971 -90.389 -40.8799 1.51888 14.9938 -94.0454 15.5444 66.4534 TIMING: 42639000 CPU: 13262.3, 0.00891109/step Wall: 13262.3, 0.00891109/step, 18.2207 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42639000 1872.2862 10384.7526 6891.0088 76.4636 -67424.0356 -742.7592 0.0000 0.0000 22344.2020 -26598.0816 315.7572 -48942.2836 -26425.3430 313.1391 -143.1483 -118.4803 312271.8784 34.6814 34.4564 PRESSURE: 42639500 -105.494 213.446 23.5247 213.446 -133.855 -550.005 23.5247 -550.005 -182.153 GPRESSURE: 42639500 -177.039 308.146 72.0228 195.994 -191.173 -517.706 -63.4494 -342.361 51.2591 PRESSAVG: 42639500 67.911 -122.764 -17.2325 -122.764 -54.9795 -31.9024 -17.2325 -31.9024 32.4124 GPRESSAVG: 42639500 67.6134 -121.863 -16.9764 -124.305 -56.3496 -30.3974 -16.6595 -33.7307 31.956 TIMING: 42639500 CPU: 13266.7, 0.00890237/step Wall: 13266.7, 0.00890237/step, 18.2016 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42639500 1884.8114 10216.8329 6897.9676 87.5187 -67793.8050 -373.9785 0.0000 0.0000 22080.6019 -27000.0509 312.0321 -49080.6528 -26828.0410 312.1243 -140.5008 -105.6510 311858.5472 15.1146 14.4066 WRITING COORDINATES TO DCD FILE AT STEP 42640000 WRITING COORDINATES TO RESTART FILE AT STEP 42640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42640000 335.919 -135.72 142.778 -135.72 698.374 -82.0286 142.778 -82.0286 148.684 GPRESSURE: 42640000 192.428 -28.2543 -33.3186 -120.721 836.947 -237.354 157.966 -68.0624 216.478 PRESSAVG: 42640000 -25.17 -64.0468 4.95429 -64.0468 12.7607 -19.3771 4.95429 -19.3771 -7.13573 GPRESSAVG: 42640000 -27.0238 -65.3876 3.61924 -62.5722 12.2539 -18.6119 4.19694 -19.0054 -7.21366 TIMING: 42640000 CPU: 13271.2, 0.00896347/step Wall: 13271.2, 0.00896347/step, 18.3253 hours remaining, 3701.937500 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: 42640000 1890.0006 10347.6389 6894.4511 82.9269 -67714.7448 -551.4874 0.0000 0.0000 21936.4542 -27114.7604 309.9951 -49051.2146 -26950.8337 310.6055 394.3259 415.2842 310174.7560 -6.5150 -7.3279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42640000 PRESSURE: 42640500 -487.342 141.505 9.3727 141.505 543.176 250.573 9.3727 250.573 -489.601 GPRESSURE: 42640500 -244.564 169.609 -172.344 45.8979 461.875 186.9 94.0064 294.866 -559.842 PRESSAVG: 42640500 -7.45894 16.0826 -90.6336 16.0826 18.0588 18.8903 -90.6336 18.8903 -12.155 GPRESSAVG: 42640500 -5.88191 14.9387 -93.4217 14.2996 20.3923 19.1117 -90.7407 18.7089 -13.2546 TIMING: 42640500 CPU: 13275.6, 0.00890501/step Wall: 13275.6, 0.00890501/step, 18.2046 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42640500 1856.2804 10241.5933 6848.8388 97.9766 -67690.6346 -506.2715 0.0000 0.0000 21764.1499 -27388.0671 307.5602 -49152.2170 -27216.6142 309.4589 -144.5887 -114.1774 312998.1414 -0.5184 0.4186 LDB: ============= START OF LOAD BALANCING ============== 13277.6 LDB: ============== END OF LOAD BALANCING =============== 13277.6 LDB: =============== DONE WITH MIGRATION ================ 13277.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13278 LDB: Largest compute 1618 load 0.037199 is 12.4% of average load 0.299864 LDB: Average compute 0.011311 is 3.8% of average load 0.299864 LDB: TIME 13278 LOAD: AVG 0.299864 MAX 0.330227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13278 LOAD: AVG 0.299864 MAX 0.330227 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13278 LOAD: AVG 0.299864 MAX 0.316009 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13278 LDB: =============== DONE WITH MIGRATION ================ 13278 Info: useSync: 1 useProxySync: 0 PRESSURE: 42641000 410.896 -230.298 148.732 -230.298 434.886 15.8599 148.732 15.8599 -125.796 GPRESSURE: 42641000 494.809 -270.086 105.311 -171.445 395.452 34.9961 61.5378 51.8168 -131.234 PRESSAVG: 42641000 -26.164 -57.4605 -14.6198 -57.4605 4.71654 30.0502 -14.6198 30.0502 -16.8904 GPRESSAVG: 42641000 -27.6615 -55.7487 -14.6912 -56.8664 3.5213 29.3162 -13.6811 31.8178 -17.0399 TIMING: 42641000 CPU: 13280.1, 0.00894806/step Wall: 13280.1, 0.00894806/step, 18.2913 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42641000 1847.3483 10432.4370 6870.0524 91.2823 -67702.6351 -611.3148 0.0000 0.0000 21979.4144 -27093.4153 310.6022 -49072.8297 -26928.8863 310.0226 239.9953 253.0090 310947.5382 -12.7793 -13.7267 PRESSURE: 42641500 -471.082 343.216 -194.536 343.216 -539.509 62.8418 -194.536 62.8418 296.928 GPRESSURE: 42641500 -311.691 343.494 -117.24 151.679 -562.706 113.04 -56.9608 127.666 280.105 PRESSAVG: 42641500 0.932942 -41.8813 -42.3032 -41.8813 -25.2326 -13.3386 -42.3032 -13.3386 23.1394 GPRESSAVG: 42641500 1.71726 -42.7232 -40.3807 -40.1726 -26.7281 -15.8819 -40.6287 -11.9002 23.4224 TIMING: 42641500 CPU: 13284.5, 0.00885788/step Wall: 13284.5, 0.00885788/step, 18.1058 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42641500 1857.9899 10438.8958 6844.3931 80.7102 -67085.1085 -984.6932 0.0000 0.0000 21979.6744 -26868.1382 310.6059 -48847.8126 -26691.2258 311.4748 -237.8877 -198.0972 313285.4066 -0.3868 -0.5295 PRESSURE: 42642000 -246.425 -155.572 -25.6452 -155.572 -240.501 59.5806 -25.6452 59.5806 250.596 GPRESSURE: 42642000 -181.817 -44.9044 61.4988 -28.0908 -324.14 0.511549 33.195 74.9767 256.401 PRESSAVG: 42642000 43.9297 -55.5069 -70.2605 -55.5069 -31.2803 -73.5189 -70.2605 -73.5189 -17.8539 GPRESSAVG: 42642000 43.7235 -55.1886 -70.001 -56.2967 -31.6725 -72.3435 -71.8571 -77.0215 -17.4474 TIMING: 42642000 CPU: 13289, 0.00887562/step Wall: 13289, 0.00887562/step, 18.1408 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42642000 1861.3761 10360.4112 6785.5840 81.5735 -67672.2872 -647.4028 0.0000 0.0000 21889.3856 -27341.3595 309.3300 -49230.7451 -27173.1420 310.8592 -78.7764 -83.1855 311819.3187 -1.7348 -1.7988 LDB: ============= START OF LOAD BALANCING ============== 13291.8 LDB: ============== END OF LOAD BALANCING =============== 13291.8 LDB: =============== DONE WITH MIGRATION ================ 13291.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13292.2 LDB: Largest compute 2510 load 0.034901 is 11.6% of average load 0.300102 LDB: Average compute 0.011343 is 3.8% of average load 0.300102 LDB: TIME 13292.2 LOAD: AVG 0.300102 MAX 0.332597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13292.2 LOAD: AVG 0.300102 MAX 0.332597 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13292.2 LOAD: AVG 0.300102 MAX 0.31772 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13292.2 LDB: =============== DONE WITH MIGRATION ================ 13292.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42642500 224.945 49.4488 128.628 49.4488 142.173 -222.331 128.628 -222.331 -2.88128 GPRESSURE: 42642500 312.835 112.182 63.376 4.35562 183.73 -32.8791 150.213 -381.808 -96.0284 PRESSAVG: 42642500 70.4008 -64.8343 -24.803 -64.8343 -32.7751 -40.4205 -24.803 -40.4205 -8.01057 GPRESSAVG: 42642500 71.1685 -66.9349 -25.0934 -64.4579 -32.5804 -39.5096 -26.5295 -38.6863 -6.68018 TIMING: 42642500 CPU: 13293.4, 0.00892399/step Wall: 13293.4, 0.00892399/step, 18.2384 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42642500 1837.2632 10346.3992 6778.7021 79.2055 -67993.1082 -456.7418 0.0000 0.0000 21816.0512 -27592.2287 308.2936 -49408.2799 -27421.1211 309.4047 121.4125 133.5121 310396.3359 9.8717 10.6360 PRESSURE: 42643000 48.3116 -166.811 34.0554 -166.811 213.816 -140.393 34.0554 -140.393 553.096 GPRESSURE: 42643000 163.83 126.379 -22.9402 -310.789 133.951 -45.2866 -33.2573 -118.735 508.446 PRESSAVG: 42643000 -65.5959 -80.9466 -45.1324 -80.9466 48.265 -98.7917 -45.1324 -98.7917 -18.6722 GPRESSAVG: 42643000 -65.713 -78.0704 -44.3642 -83.5311 46.5201 -99.3981 -45.483 -98.863 -18.7571 TIMING: 42643000 CPU: 13297.9, 0.0088912/step Wall: 13297.9, 0.0088912/step, 18.1702 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42643000 1866.7432 10293.4224 6839.5495 71.0450 -67801.1878 -515.4158 0.0000 0.0000 21984.4482 -27261.3953 310.6733 -49245.8435 -27094.1588 308.7135 271.7412 268.7424 312001.4819 -12.0010 -12.6500 PRESSURE: 42643500 -107.701 -60.8545 -183.764 -60.8545 531.435 -242.267 -183.764 -242.267 134.878 GPRESSURE: 42643500 -101.73 -158.155 -285.107 -186.883 631.055 -181.901 -19.2153 -180.525 95.7667 PRESSAVG: 42643500 -28.8258 -63.9727 25.2296 -63.9727 -7.15801 45.0332 25.2296 45.0332 20.2018 GPRESSAVG: 42643500 -30.2093 -64.8166 26.3825 -62.9151 -6.83138 44.6232 24.6715 44.6887 22.4119 TIMING: 42643500 CPU: 13302.3, 0.00886438/step Wall: 13302.3, 0.00886438/step, 18.1141 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42643500 1876.4717 10170.5381 6868.1482 86.9017 -67594.3243 -537.7118 0.0000 0.0000 21827.5263 -27302.4502 308.4558 -49129.9764 -27138.6519 309.6430 186.2040 208.3641 312005.9112 -5.2607 -4.8762 LDB: ============= START OF LOAD BALANCING ============== 13306.1 LDB: ============== END OF LOAD BALANCING =============== 13306.1 LDB: =============== DONE WITH MIGRATION ================ 13306.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13306.4 LDB: Largest compute 104 load 0.038782 is 12.9% of average load 0.300645 LDB: Average compute 0.011351 is 3.8% of average load 0.300645 LDB: TIME 13306.4 LOAD: AVG 0.300645 MAX 0.324119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13306.4 LOAD: AVG 0.300645 MAX 0.324119 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13306.4 LOAD: AVG 0.300645 MAX 0.318613 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13306.4 LDB: =============== DONE WITH MIGRATION ================ 13306.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42644000 -11.483 -174.866 30.4705 -174.866 -174.571 -2.49507 30.4705 -2.49507 35.0762 GPRESSURE: 42644000 -214.164 -240.495 106.382 3.84197 -163.45 -69.5623 124.48 -58.4851 287.308 PRESSAVG: 42644000 -3.61531 -67.5165 66.177 -67.5165 4.85509 13.9798 66.177 13.9798 15.1075 GPRESSAVG: 42644000 -3.20641 -68.5748 67.2397 -66.0465 4.1217 12.1271 68.2092 13.0166 16.0463 TIMING: 42644000 CPU: 13306.8, 0.00897191/step Wall: 13306.8, 0.0089719/step, 18.3326 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42644000 1829.8434 10400.5252 6848.6807 75.8560 -67764.8829 -496.4896 0.0000 0.0000 21858.8940 -27247.5732 308.8991 -49106.4672 -27072.1883 309.9179 -50.3258 -30.1017 312175.0386 5.4491 5.6539 PRESSURE: 42644500 -439.244 -250.086 -105.711 -250.086 -455.517 190.329 -105.711 190.329 87.556 GPRESSURE: 42644500 -324.639 -285.287 -244.742 -131.26 -462.754 101.732 -124.716 442.428 52.482 PRESSAVG: 42644500 -8.30346 8.80008 76.1307 8.80008 17.6761 17.7744 76.1307 17.7744 -9.76834 GPRESSAVG: 42644500 -8.39508 10.1368 74.2492 10.7585 18.9463 15.9888 75.1874 18.3341 -9.5745 TIMING: 42644500 CPU: 13311.2, 0.00887038/step Wall: 13311.2, 0.00887038/step, 18.1239 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42644500 1843.4664 10412.5191 6888.2169 80.0523 -67777.5202 -597.5828 0.0000 0.0000 22100.8779 -27049.9704 312.3187 -49150.8483 -26878.7755 311.0039 -269.0683 -244.9706 311876.8100 -0.1319 0.3256 WRITING COORDINATES TO DCD FILE AT STEP 42645000 WRITING COORDINATES TO RESTART FILE AT STEP 42645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42645000 285.269 -173.012 420.695 -173.012 -608.689 -138.814 420.695 -138.814 371.952 GPRESSURE: 42645000 200.592 -311.682 264.902 -317.503 -440.325 -206.456 371.086 -228.039 340.776 PRESSAVG: 42645000 -19.8932 -48.8653 -20.1262 -48.8653 9.34162 -1.80473 -20.1262 -1.80473 0.836054 GPRESSAVG: 42645000 -18.6434 -50.145 -19.605 -47.9223 8.02 -0.291689 -21.6311 -0.827158 -0.402819 TIMING: 42645000 CPU: 13315.7, 0.00891184/step Wall: 13315.7, 0.00891184/step, 18.2074 hours remaining, 3701.937500 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: 42645000 1888.2329 10363.4731 6828.3461 67.8501 -67463.7246 -807.9265 0.0000 0.0000 22075.5878 -27048.1610 311.9613 -49123.7488 -26881.7580 311.1311 16.1773 33.6810 310672.0772 -3.2385 -3.6754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42645000 LDB: ============= START OF LOAD BALANCING ============== 13320.3 LDB: ============== END OF LOAD BALANCING =============== 13320.3 LDB: =============== DONE WITH MIGRATION ================ 13320.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13320.7 LDB: Largest compute 2598 load 0.037087 is 12.3% of average load 0.300539 LDB: Average compute 0.011310 is 3.8% of average load 0.300539 LDB: TIME 13320.7 LOAD: AVG 0.300539 MAX 0.331428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13320.7 LOAD: AVG 0.300539 MAX 0.331428 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13320.7 LOAD: AVG 0.300539 MAX 0.317995 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13320.7 LDB: =============== DONE WITH MIGRATION ================ 13320.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42645500 -694.936 296.886 27.8438 296.886 -595.937 172.728 27.8438 172.728 -402.211 GPRESSURE: 42645500 -704.487 223.196 23.7738 189.822 -600.239 278.484 -63.9156 9.97868 -411.243 PRESSAVG: 42645500 77.4306 -13.8745 70.8704 -13.8745 -78.3866 -23.8872 70.8704 -23.8872 10.317 GPRESSAVG: 42645500 75.6351 -13.5157 70.6312 -14.5655 -77.8867 -23.1572 70.8942 -24.4409 10.737 TIMING: 42645500 CPU: 13320.1, 0.0088893/step Wall: 13320.1, 0.0088893/step, 18.1601 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42645500 1846.4888 10255.6206 6884.9010 85.5941 -67409.6591 -693.6506 0.0000 0.0000 22113.7007 -26917.0044 312.4999 -49030.7052 -26758.7007 311.4629 -564.3615 -571.9899 313273.3006 3.1203 2.8285 PRESSURE: 42646000 -275.834 186.989 274.892 186.989 -808.58 38.2886 274.892 38.2886 -495.7 GPRESSURE: 42646000 -212.745 295.113 280.723 70.6416 -827.005 45.673 352.667 189.532 -440.643 PRESSAVG: 42646000 52.7359 40.8369 46.4503 40.8369 -38.7271 -18.1175 46.4503 -18.1175 -10.6446 GPRESSAVG: 42646000 52.8804 40.5256 45.3898 40.5398 -37.5916 -19.1205 46.3438 -15.1684 -11.0084 TIMING: 42646000 CPU: 13324.6, 0.00888709/step Wall: 13324.6, 0.00888709/step, 18.1543 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42646000 1907.8789 10338.3289 6808.9220 81.2566 -67533.5823 -794.8613 0.0000 0.0000 21992.2955 -27199.7616 310.7842 -49192.0571 -27035.0235 311.0750 -526.7048 -493.4641 312785.7314 1.1214 1.4268 PRESSURE: 42646500 85.2723 340.335 359.336 340.335 -346.107 -184.691 359.336 -184.691 779.67 GPRESSURE: 42646500 136.752 367.812 235.461 218.207 -310.627 -152.343 365.977 -63.641 692.543 PRESSAVG: 42646500 80.1624 -23.4431 65.1784 -23.4431 -94.5505 42.1374 65.1784 42.1374 -32.5243 GPRESSAVG: 42646500 81.8431 -23.1765 65.5709 -24.0197 -95.318 42.8935 64.0597 41.361 -32.349 TIMING: 42646500 CPU: 13329.1, 0.00895136/step Wall: 13329.1, 0.00895135/step, 18.2844 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42646500 1903.1304 10293.2645 6839.7308 76.3614 -67624.2531 -547.6869 0.0000 0.0000 22122.4164 -26937.0365 312.6230 -49059.4529 -26771.0264 311.0657 172.9452 172.8893 312037.2140 -15.6375 -15.2747 LDB: ============= START OF LOAD BALANCING ============== 13334.6 LDB: ============== END OF LOAD BALANCING =============== 13334.6 LDB: =============== DONE WITH MIGRATION ================ 13334.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13334.9 LDB: Largest compute 2512 load 0.037813 is 12.6% of average load 0.298965 LDB: Average compute 0.011314 is 3.8% of average load 0.298965 LDB: TIME 13334.9 LOAD: AVG 0.298965 MAX 0.334375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13334.9 LOAD: AVG 0.298965 MAX 0.334375 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13334.9 LOAD: AVG 0.298965 MAX 0.31576 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13334.9 LDB: =============== DONE WITH MIGRATION ================ 13334.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42647000 -385.545 -139.403 127.284 -139.403 -840.24 -184.675 127.284 -184.675 -247.681 GPRESSURE: 42647000 -269.256 -151.911 52.2189 -251.22 -757.042 -259.162 41.4054 -161.838 -387.502 PRESSAVG: 42647000 55.6134 -56.3371 11.0013 -56.3371 -0.199258 -20.3363 11.0013 -20.3363 44.9898 GPRESSAVG: 42647000 56.7714 -56.415 10.7467 -54.5287 -0.94574 -19.8282 11.9545 -19.5368 44.4322 TIMING: 42647000 CPU: 13333.5, 0.0089597/step Wall: 13333.5, 0.00895971/step, 18.3002 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42647000 1884.3571 10247.9417 6910.9743 82.7370 -67706.5025 -597.6930 0.0000 0.0000 21847.4566 -27330.7289 308.7374 -49178.1855 -27170.3770 310.1396 -491.1554 -471.2665 311771.9109 33.4680 33.4193 PRESSURE: 42647500 -387.006 -243.422 58.2889 -243.422 194.229 -68.7631 58.2889 -68.7631 497.172 GPRESSURE: 42647500 -379.656 -382.907 102.729 -375.827 183.228 -64.7967 -3.53842 93.4694 531.595 PRESSAVG: 42647500 72.088 -97.4171 54.0467 -97.4171 -15.2408 6.94521 54.0467 6.94521 -10.8088 GPRESSAVG: 42647500 71.5743 -98.0469 52.8132 -99.0388 -16.3981 7.05214 53.479 6.62168 -9.00182 TIMING: 42647500 CPU: 13338, 0.00897457/step Wall: 13338, 0.00897457/step, 18.3293 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42647500 1862.5060 10522.2170 6829.6034 84.0193 -68113.8707 -338.4655 0.0000 0.0000 22069.9287 -27084.0617 311.8813 -49153.9904 -26916.7960 310.4876 101.4651 111.7223 311564.7611 15.3461 15.3915 PRESSURE: 42648000 -264.179 -181.223 -385.738 -181.223 239.11 -129.29 -385.738 -129.29 -634.143 GPRESSURE: 42648000 -54.4988 -76.6917 -307.646 -219.147 108.821 -21.1374 -373.925 -5.18049 -673.707 PRESSAVG: 42648000 49.6528 -93.6038 8.4444 -93.6038 -77.1487 -32.6657 8.4444 -32.6657 -23.2456 GPRESSAVG: 42648000 50.4654 -93.517 9.50553 -92.5092 -80.1776 -30.5123 7.52604 -34.8055 -24.0039 TIMING: 42648000 CPU: 13342.5, 0.00895874/step Wall: 13342.5, 0.00895874/step, 18.2957 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42648000 1863.7632 10404.8728 6844.3544 84.4486 -67961.0401 -484.4531 0.0000 0.0000 21931.9802 -27316.0741 309.9319 -49248.0542 -27144.2656 310.8027 -219.7375 -206.4617 311921.8031 -16.9138 -17.9054 PRESSURE: 42648500 -1.82553 -25.8622 -100.42 -25.8622 -212.436 -272.39 -100.42 -272.39 23.3378 GPRESSURE: 42648500 -151.095 56.5982 -108.789 -68.8859 -42.7111 -243.566 -21.5872 -188.33 92.9284 PRESSAVG: 42648500 24.708 1.87453 14.5045 1.87453 -42.4666 -50.348 14.5045 -50.348 -10.8471 GPRESSAVG: 42648500 22.4813 1.46114 14.9973 2.75034 -41.9416 -49.9333 16.6408 -47.9529 -10.2393 TIMING: 42648500 CPU: 13347, 0.00896361/step Wall: 13347, 0.00896361/step, 18.3044 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42648500 1860.1986 10280.3701 6818.7218 75.9225 -67787.3529 -477.4296 0.0000 0.0000 21738.3438 -27491.2257 307.1955 -49229.5695 -27324.4008 309.3657 -63.6413 -33.6259 311887.9855 -9.5352 -9.8999 LDB: ============= START OF LOAD BALANCING ============== 13348.9 LDB: ============== END OF LOAD BALANCING =============== 13348.9 LDB: =============== DONE WITH MIGRATION ================ 13348.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13349.3 LDB: Largest compute 2598 load 0.039950 is 13.3% of average load 0.299670 LDB: Average compute 0.011345 is 3.8% of average load 0.299670 LDB: TIME 13349.3 LOAD: AVG 0.29967 MAX 0.32517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13349.3 LOAD: AVG 0.29967 MAX 0.32517 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13349.3 LOAD: AVG 0.29967 MAX 0.317175 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13349.3 LDB: =============== DONE WITH MIGRATION ================ 13349.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42649000 702.22 -432.548 -231.655 -432.548 258.561 -388.758 -231.655 -388.758 192.959 GPRESSURE: 42649000 754.744 -352.773 -383.478 -292.241 353.62 -226.561 -125.041 -249.531 107.797 PRESSAVG: 42649000 40.5021 -25.4757 36.5882 -25.4757 -4.31919 23.4687 36.5882 23.4687 10.5533 GPRESSAVG: 42649000 38.8441 -24.607 36.7243 -26.0216 -3.60604 23.927 35.8865 23.9904 10.3154 TIMING: 42649000 CPU: 13351.5, 0.008981/step Wall: 13351.5, 0.008981/step, 18.3387 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42649000 1869.9375 10361.5744 6843.1956 77.8705 -67841.7712 -494.5579 0.0000 0.0000 21956.2732 -27227.4780 310.2752 -49183.7512 -27058.6047 309.0000 384.5798 405.3869 310606.0698 15.5787 15.1845 PRESSURE: 42649500 348.826 302.114 129.938 302.114 -97.0609 -142.185 129.938 -142.185 195.962 GPRESSURE: 42649500 353.634 398.858 74.8401 286.45 24.0301 -142.908 158.523 -116.212 168.005 PRESSAVG: 42649500 48.4729 -23.1665 56.6216 -23.1665 -51.511 51.6878 56.6216 51.6878 1.83169 GPRESSAVG: 42649500 48.8953 -24.951 54.3617 -22.4564 -50.4378 49.4695 53.8245 54.3628 2.64682 TIMING: 42649500 CPU: 13356, 0.00899402/step Wall: 13356, 0.00899402/step, 18.364 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42649500 1911.6314 10454.4929 6828.3762 81.6124 -68088.7059 -462.2628 0.0000 0.0000 22045.6254 -27229.2304 311.5379 -49274.8558 -27059.5657 310.9982 149.2425 181.8895 310828.9464 -0.4021 0.3681 WRITING COORDINATES TO DCD FILE AT STEP 42650000 WRITING COORDINATES TO RESTART FILE AT STEP 42650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42650000 197.448 -459.862 -118.49 -459.862 956.144 18.215 -118.49 18.215 -29.806 GPRESSURE: 42650000 258.612 -600.794 -137.198 -603.925 915.699 32.7968 -359.146 133.822 42.6527 PRESSAVG: 42650000 -1.8555 -50.0269 36.755 -50.0269 -32.2948 57.9051 36.755 57.9051 24.8851 GPRESSAVG: 42650000 -0.492923 -48.1117 36.3809 -50.4762 -35.0518 58.7586 38.176 55.9606 24.9067 TIMING: 42650000 CPU: 13360.4, 0.00893103/step Wall: 13360.4, 0.00893103/step, 18.2342 hours remaining, 3701.937500 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: 42650000 1795.4736 10319.1805 6791.0440 70.6068 -67881.9626 -422.6509 0.0000 0.0000 22009.1478 -27319.1609 311.0224 -49328.3087 -27145.1332 310.4375 374.5952 405.6543 310972.9854 -3.0884 -3.5460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42650000 WRITING VELOCITIES TO RESTART FILE AT STEP 42650000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13363.3 LDB: ============== END OF LOAD BALANCING =============== 13363.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13363.3 LDB: ============= START OF LOAD BALANCING ============== 13363.7 LDB: Largest compute 2598 load 0.039522 is 13.2% of average load 0.300519 LDB: Average compute 0.011335 is 3.8% of average load 0.300519 LDB: TIME 13363.7 LOAD: AVG 0.300519 MAX 0.325194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13363.7 LOAD: AVG 0.300519 MAX 0.325194 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13363.7 LOAD: AVG 0.300519 MAX 0.318165 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13363.7 LDB: =============== DONE WITH MIGRATION ================ 13363.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42650500 149.293 -169.301 472.427 -169.301 587.049 -34.9155 472.427 -34.9155 -274.933 GPRESSURE: 42650500 295.899 -119.512 401.785 -68.0366 367.777 170.139 598.2 162.616 -149.256 PRESSAVG: 42650500 68.983 -52.552 -17.3938 -52.552 -25.5428 -19.3722 -17.3938 -19.3722 9.63407 GPRESSAVG: 42650500 68.9369 -52.3564 -16.7418 -53.4256 -23.6086 -18.6231 -17.4734 -17.6239 13.1503 TIMING: 42650500 CPU: 13364.9, 0.00899798/step Wall: 13364.9, 0.00899798/step, 18.3696 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42650500 1843.3376 10380.9333 6826.8847 79.5134 -67598.9733 -687.1596 0.0000 0.0000 21997.1131 -27158.3507 310.8523 -49155.4638 -26990.1685 310.2254 153.8030 171.4733 310345.4393 17.6914 19.4929 PRESSURE: 42651000 593.176 120.121 -140.913 120.121 -477.193 613.473 -140.913 613.473 -531.201 GPRESSURE: 42651000 402.6 116.805 -130.483 182.786 -316.461 603.294 -197.077 541.202 -408.534 PRESSAVG: 42651000 -54.8492 -24.5594 -30.256 -24.5594 16.0838 -41.1478 -30.256 -41.1478 17.028 GPRESSAVG: 42651000 -52.6739 -24.1417 -28.6237 -26.0527 16.0405 -43.2189 -29.303 -40.282 15.7258 TIMING: 42651000 CPU: 13369.5, 0.00906317/step Wall: 13369.5, 0.00906317/step, 18.5015 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42651000 1860.8373 10408.2878 6834.0719 88.4022 -67782.2265 -585.9685 0.0000 0.0000 21774.4487 -27402.1471 307.7057 -49176.5958 -27236.8317 310.2871 -138.4060 -107.4649 313073.6513 -7.2458 -6.9692 PRESSURE: 42651500 -412.093 140.506 -196.278 140.506 -108.434 -174.446 -196.278 -174.446 230.82 GPRESSURE: 42651500 -315.689 50.9571 -198.95 94.7109 -117.397 -176.784 -258.077 -137.369 137.915 PRESSAVG: 42651500 -6.54943 -19.8318 -50.8072 -19.8318 46.2568 -81.3537 -50.8072 -81.3537 -17.6054 GPRESSAVG: 42651500 -8.65113 -18.1105 -51.3739 -19.4358 47.926 -80.1683 -51.0181 -81.9585 -17.6788 TIMING: 42651500 CPU: 13373.9, 0.00894121/step Wall: 13373.9, 0.00894121/step, 18.2512 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42651500 1944.1113 10336.0922 6853.6210 92.3452 -67771.5896 -611.4281 0.0000 0.0000 21906.8368 -27250.0111 309.5766 -49156.8479 -27081.2150 309.1776 -96.5689 -98.3902 311063.0785 7.3673 7.1987 LDB: ============= START OF LOAD BALANCING ============== 13377.7 LDB: ============== END OF LOAD BALANCING =============== 13377.7 LDB: =============== DONE WITH MIGRATION ================ 13377.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13378.1 LDB: Largest compute 2492 load 0.038494 is 12.9% of average load 0.299384 LDB: Average compute 0.011327 is 3.8% of average load 0.299384 LDB: TIME 13378.1 LOAD: AVG 0.299384 MAX 0.325639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13378.1 LOAD: AVG 0.299384 MAX 0.325639 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13378.1 LOAD: AVG 0.299384 MAX 0.316783 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13378.1 LDB: =============== DONE WITH MIGRATION ================ 13378.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42652000 185.009 -99.9915 -3.72221 -99.9915 495.631 107.836 -3.72221 107.836 232.396 GPRESSURE: 42652000 54.4154 -117.698 92.9634 -151.96 567.085 185.357 -107.957 184.903 332.799 PRESSAVG: 42652000 29.7218 -4.46648 14.5289 -4.46648 -8.39585 -28.8261 14.5289 -28.8261 7.79844 GPRESSAVG: 42652000 30.8787 -6.29935 13.9502 -2.64231 -8.43845 -26.3686 16.551 -29.3197 5.9704 TIMING: 42652000 CPU: 13378.5, 0.00902141/step Wall: 13378.5, 0.00902141/step, 18.4137 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42652000 1856.6783 10336.9214 6885.5472 86.4350 -68007.3195 -461.5550 0.0000 0.0000 21733.1923 -27570.1003 307.1227 -49303.2926 -27399.3069 309.9574 304.3454 318.0995 310892.3119 9.7081 9.4702 PRESSURE: 42652500 -189.324 -379.668 331.864 -379.668 -34.5497 185.181 331.864 185.181 271.749 GPRESSURE: 42652500 23.3566 -336.596 250.627 -312.363 -13.3072 175.413 304.26 156.101 115.495 PRESSAVG: 42652500 -17.7983 -24.3079 -1.48823 -24.3079 18.6952 -28.9925 -1.48823 -28.9925 0.516087 GPRESSAVG: 42652500 -15.3215 -23.9555 -0.9578 -23.4712 19.1858 -31.2273 -3.5912 -27.6896 -1.17997 TIMING: 42652500 CPU: 13382.9, 0.00893601/step Wall: 13382.9, 0.00893601/step, 18.2381 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42652500 1849.5224 10272.2391 6845.5484 86.3295 -68074.5206 -563.7811 0.0000 0.0000 21738.4121 -27846.2501 307.1965 -49584.6622 -27669.0982 307.5165 15.9586 41.8481 311191.8966 0.4710 0.8948 PRESSURE: 42653000 -441.632 -78.6396 -153.514 -78.6396 -493.798 -142.02 -153.514 -142.02 -37.6697 GPRESSURE: 42653000 -508.229 -126.241 -183.397 -155.153 -403.351 -258.031 -231.427 30.5601 -48.41 PRESSAVG: 42653000 -72.2045 -12.3616 1.11813 -12.3616 51.1528 6.52695 1.11813 6.52695 21.9811 GPRESSAVG: 42653000 -71.5274 -12.3888 2.49089 -14.8228 49.3546 5.16893 0.374454 5.92118 21.8544 TIMING: 42653000 CPU: 13387.4, 0.00896199/step Wall: 13387.4, 0.00896199/step, 18.2899 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42653000 1921.5629 10369.2775 6850.9694 82.0430 -68086.3932 -487.7869 0.0000 0.0000 21724.7165 -27625.6108 307.0029 -49350.3273 -27451.0279 307.4573 -324.3663 -319.9966 311392.7857 0.3098 -0.1061 LDB: ============= START OF LOAD BALANCING ============== 13392 LDB: ============== END OF LOAD BALANCING =============== 13392 LDB: =============== DONE WITH MIGRATION ================ 13392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13392.4 LDB: Largest compute 2510 load 0.037837 is 12.6% of average load 0.299293 LDB: Average compute 0.011309 is 3.8% of average load 0.299293 LDB: TIME 13392.4 LOAD: AVG 0.299293 MAX 0.327451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13392.4 LOAD: AVG 0.299293 MAX 0.327451 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13392.4 LOAD: AVG 0.299293 MAX 0.3169 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13392.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13392.4 PRESSURE: 42653500 990.707 -366.15 275.96 -366.15 685.747 -238.136 275.96 -238.136 752.953 GPRESSURE: 42653500 896.204 -144.251 123.907 -274.885 956.7 -175.362 50.2005 -103.543 652.493 PRESSAVG: 42653500 -77.4143 30.5643 -55.9584 30.5643 24.47 -34.215 -55.9584 -34.215 -1.60665 GPRESSAVG: 42653500 -77.8974 29.1708 -55.804 29.262 24.12 -33.7076 -54.4264 -34.9018 -0.278445 TIMING: 42653500 CPU: 13391.9, 0.00892296/step Wall: 13391.9, 0.00892296/step, 18.209 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42653500 1907.1088 10343.0111 6802.0433 91.5749 -68042.1369 -255.4916 0.0000 0.0000 21823.3548 -27330.5356 308.3968 -49153.8903 -27160.1241 308.8186 809.8025 835.1325 312123.4585 -18.1837 -18.0186 PRESSURE: 42654000 144.73 317.38 -399.679 317.38 74.4569 454.6 -399.679 454.6 -213.748 GPRESSURE: 42654000 18.7665 191.004 -358.437 250.065 41.5514 516.19 -397.022 175.949 -35.1293 PRESSAVG: 42654000 -47.203 24.587 -13.7263 24.587 52.4708 -36.8014 -13.7263 -36.8014 -14.3391 GPRESSAVG: 42654000 -47.1199 23.1863 -13.8364 24.4838 52.3303 -37.5782 -15.5171 -37.6807 -16.6381 TIMING: 42654000 CPU: 13396.3, 0.00893512/step Wall: 13396.3, 0.00893512/step, 18.2326 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42654000 1891.2604 10420.7671 6805.3279 77.9752 -68049.5565 -410.7921 0.0000 0.0000 22120.7376 -27144.2803 312.5993 -49265.0179 -26962.1836 310.2506 1.8127 8.3962 311251.0081 -3.0238 -3.8092 PRESSURE: 42654500 -575.568 -28.657 -346.826 -28.657 -505.979 126.23 -346.826 126.23 -485.602 GPRESSURE: 42654500 -510.715 -85.5283 -92.7527 -121.85 -468.688 45.7147 -357.208 158.224 -551.96 PRESSAVG: 42654500 -67.6748 -4.71152 19.2058 -4.71152 36.2954 -42.6681 19.2058 -42.6681 -2.49747 GPRESSAVG: 42654500 -65.7175 -6.44286 20.611 -4.58665 35.0528 -42.1801 21.1338 -41.8402 -4.21214 TIMING: 42654500 CPU: 13400.8, 0.00895397/step Wall: 13400.8, 0.00895397/step, 18.2698 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42654500 1899.3737 10097.5482 6843.9942 99.2935 -68071.0887 -354.1483 0.0000 0.0000 21910.3278 -27574.6997 309.6259 -49485.0275 -27402.5123 309.7496 -522.3831 -510.4546 312504.4953 -11.2923 -11.6256 LDB: ============= START OF LOAD BALANCING ============== 13406.3 LDB: ============== END OF LOAD BALANCING =============== 13406.3 LDB: =============== DONE WITH MIGRATION ================ 13406.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13406.7 LDB: Largest compute 104 load 0.038268 is 12.7% of average load 0.301498 LDB: Average compute 0.011311 is 3.8% of average load 0.301498 LDB: TIME 13406.7 LOAD: AVG 0.301498 MAX 0.327796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13406.7 LOAD: AVG 0.301498 MAX 0.327796 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13406.7 LOAD: AVG 0.301498 MAX 0.318573 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13406.7 LDB: =============== DONE WITH MIGRATION ================ 13406.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42655000 -151.079 -92.5004 -97.1117 -92.5004 -57.0034 28.3893 -97.1117 28.3893 -169.596 GPRESSURE: 42655000 -249.636 -26.9553 -28.3931 -165.713 40.8512 36.5737 -52.4099 16.0138 -67.5551 PRESSAVG: 42655000 -75.1157 -27.8514 34.6921 -27.8514 41.7729 -64.6317 34.6921 -64.6317 -1.89392 GPRESSAVG: 42655000 -73.2372 -28.784 36.983 -27.6777 38.9221 -63.8382 33.8963 -63.14 -1.64812 TIMING: 42655000 CPU: 13405.3, 0.00899341/step Wall: 13405.3, 0.00899341/step, 18.3491 hours remaining, 3701.937500 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: 42655000 1902.3338 10331.4466 6816.8806 72.0516 -68128.2302 -462.3268 0.0000 0.0000 21819.5933 -27648.2510 308.3437 -49467.8443 -27489.6308 307.4651 -125.8928 -92.1133 311242.8943 -11.7456 -11.9878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42655000 WRITING COORDINATES TO DCD FILE AT STEP 42655000 WRITING COORDINATES TO RESTART FILE AT STEP 42655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42655500 -775.455 145.705 1.1075 145.705 -632.719 -213.118 1.1075 -213.118 -100.4 GPRESSURE: 42655500 -576.002 16.5593 -32.2652 289.985 -584.743 -346.448 -93.3408 -171.73 -295.014 PRESSAVG: 42655500 -3.37016 -45.721 -61.7569 -45.721 28.2698 -28.8925 -61.7569 -28.8925 18.634 GPRESSAVG: 42655500 -4.39359 -42.5501 -61.5934 -46.9739 29.1618 -29.9524 -62.9565 -28.2927 16.794 TIMING: 42655500 CPU: 13409.8, 0.00892717/step Wall: 13409.8, 0.00892717/step, 18.2127 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42655500 1849.9199 10306.4913 6825.9252 84.1333 -67739.1863 -653.5055 0.0000 0.0000 21926.1502 -27400.0719 309.8495 -49326.2222 -27227.8368 308.4297 -502.8579 -485.2530 312699.7236 14.5112 13.8541 PRESSURE: 42656000 194.092 -299.665 102.277 -299.665 150.039 287.384 102.277 287.384 -510.026 GPRESSURE: 42656000 373.838 -364.716 16.2977 -271.89 74.8053 253.957 191.223 199.008 -607.971 PRESSAVG: 42656000 1.29121 -42.2303 -3.14621 -42.2303 -5.47364 -116.585 -3.14621 -116.585 15.9864 GPRESSAVG: 42656000 2.40122 -42.33 -2.24184 -44.7374 -6.3607 -116.285 -2.71819 -116.883 16.8477 TIMING: 42656000 CPU: 13414.2, 0.00894896/step Wall: 13414.2, 0.00894896/step, 18.2559 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42656000 1907.1669 10244.2774 6844.0795 87.5819 -67581.6170 -617.8657 0.0000 0.0000 21682.2156 -27434.1614 306.4023 -49116.3770 -27262.8665 308.9831 -55.2983 -53.1090 311617.4117 3.9347 4.2961 PRESSURE: 42656500 523.681 46.6557 -49.3138 46.6557 204.101 -27.2167 -49.3138 -27.2167 -106.286 GPRESSURE: 42656500 431.669 10.1563 -173.074 -62.8391 404.037 83.0482 184.803 -270.893 -38.2225 PRESSAVG: 42656500 7.7596 -90.5318 4.50819 -90.5318 -44.5275 -44.675 4.50819 -44.675 -12.7608 GPRESSAVG: 42656500 7.01908 -90.7123 4.0831 -90.706 -42.2478 -43.3512 3.45765 -45.1066 -12.4914 TIMING: 42656500 CPU: 13418.7, 0.00895095/step Wall: 13418.7, 0.00895095/step, 18.2587 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42656500 1831.5670 10314.1973 6861.2982 101.6579 -67674.5295 -566.5713 0.0000 0.0000 21862.6328 -27269.7476 308.9519 -49132.3803 -27097.1833 309.6434 207.1653 265.8278 311833.5880 -16.5096 -15.9067 LDB: ============= START OF LOAD BALANCING ============== 13420.7 LDB: ============== END OF LOAD BALANCING =============== 13420.7 LDB: =============== DONE WITH MIGRATION ================ 13420.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13421 LDB: Largest compute 2940 load 0.037504 is 12.5% of average load 0.300592 LDB: Average compute 0.011309 is 3.8% of average load 0.300592 LDB: TIME 13421 LOAD: AVG 0.300592 MAX 0.327301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13421 LOAD: AVG 0.300592 MAX 0.327301 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13421 LOAD: AVG 0.300592 MAX 0.318101 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13421 LDB: =============== DONE WITH MIGRATION ================ 13421 Info: useSync: 1 useProxySync: 0 PRESSURE: 42657000 59.504 -354.055 456.482 -354.055 -83.5814 -285.139 456.482 -285.139 61.3925 GPRESSURE: 42657000 36.7698 -392.775 339.616 -243.982 60.0146 -332.627 264.067 -281.756 22.315 PRESSAVG: 42657000 -38.657 -27.3066 14.5509 -27.3066 2.7537 -10.5299 14.5509 -10.5299 10.964 GPRESSAVG: 42657000 -37.4369 -28.3925 13.5536 -24.6268 2.29653 -10.2729 14.5586 -9.57181 10.5947 TIMING: 42657000 CPU: 13423.2, 0.00894951/step Wall: 13423.2, 0.00894951/step, 18.2545 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42657000 1830.2334 10213.2698 6862.5639 90.2936 -67597.1559 -503.6013 0.0000 0.0000 22055.1045 -27049.2920 311.6718 -49104.3965 -26872.7019 310.9307 12.4384 39.6998 312250.9959 -8.3131 -8.1819 PRESSURE: 42657500 -433.471 -89.8303 -36.3361 -89.8303 255.576 -45.8582 -36.3361 -45.8582 279.343 GPRESSURE: 42657500 -365.035 -90.0374 0.987194 -168.64 256.269 -102.618 -162.769 -97.5054 217.958 PRESSAVG: 42657500 4.33139 -101.776 14.7148 -101.776 14.6263 -4.1127 14.7148 -4.1127 -34.2063 GPRESSAVG: 42657500 3.85939 -102.245 16.315 -102.163 13.6774 -2.71764 14.0124 -2.74135 -32.6571 TIMING: 42657500 CPU: 13427.7, 0.00893764/step Wall: 13427.7, 0.00893764/step, 18.2291 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42657500 1855.2642 10428.4584 6876.2372 85.3520 -67654.5927 -569.8287 0.0000 0.0000 21960.3740 -27018.7356 310.3331 -48979.1095 -26853.8934 311.6530 33.8159 36.3973 311882.9225 -5.0829 -5.0401 PRESSURE: 42658000 259.708 -116.418 109.034 -116.418 389.155 4.26036 109.034 4.26036 -157.98 GPRESSURE: 42658000 292.035 4.22033 134.02 74.7583 423.571 57.0095 17.3864 -77.5455 -271.658 PRESSAVG: 42658000 -45.3418 -60.1747 17.8306 -60.1747 86.0037 -13.1114 17.8306 -13.1114 -1.68423 GPRESSAVG: 42658000 -44.8956 -59.9802 16.2753 -58.6763 84.8885 -13.5363 18.8063 -15.8964 -3.28024 TIMING: 42658000 CPU: 13432.1, 0.00893316/step Wall: 13432.1, 0.00893316/step, 18.2187 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42658000 1882.2854 10335.5960 6830.1147 100.9476 -67861.6549 -534.4457 0.0000 0.0000 22093.4646 -27153.6923 312.2139 -49247.1569 -26984.2101 311.5279 163.6276 147.9827 310793.6539 12.9926 12.2376 LDB: ============= START OF LOAD BALANCING ============== 13435 LDB: ============== END OF LOAD BALANCING =============== 13435 LDB: =============== DONE WITH MIGRATION ================ 13435 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13435.3 LDB: Largest compute 280 load 0.038113 is 12.6% of average load 0.301607 LDB: Average compute 0.011359 is 3.8% of average load 0.301607 LDB: TIME 13435.3 LOAD: AVG 0.301607 MAX 0.325048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13435.3 LOAD: AVG 0.301607 MAX 0.325048 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13435.3 LOAD: AVG 0.301607 MAX 0.319583 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13435.3 LDB: =============== DONE WITH MIGRATION ================ 13435.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42658500 176.017 -300.844 332.898 -300.844 896.306 -388.595 332.898 -388.595 211.319 GPRESSURE: 42658500 346.984 -434.015 141.44 -155.208 820.4 -429.332 290.434 -312.007 198.702 PRESSAVG: 42658500 -8.37791 -86.9535 79.2378 -86.9535 3.49733 -4.44581 79.2378 -4.44581 -7.02247 GPRESSAVG: 42658500 -7.02447 -84.6425 80.1593 -87.693 1.78953 -4.44234 79.3977 -3.03005 -7.50315 TIMING: 42658500 CPU: 13436.6, 0.0089417/step Wall: 13436.6, 0.0089417/step, 18.2349 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42658500 1905.8293 10307.0156 6912.9170 83.7555 -67917.9533 -477.1336 0.0000 0.0000 22002.4709 -27183.0986 310.9280 -49185.5695 -27010.1754 310.5461 427.8807 455.3624 310814.7906 -3.9677 -4.2460 PRESSURE: 42659000 644.886 -70.6325 311.957 -70.6325 -756.355 309.58 311.957 309.58 -321.829 GPRESSURE: 42659000 580.426 -174.225 445.675 -63.9748 -716.089 323.616 338.535 380.202 -251.078 PRESSAVG: 42659000 42.914 -5.34353 98.1034 -5.34353 -37.7253 -69.9778 98.1034 -69.9778 -3.74257 GPRESSAVG: 42659000 42.2698 -4.7846 97.56 -7.64934 -36.9848 -69.6932 98.8598 -67.4313 -2.20725 TIMING: 42659000 CPU: 13441.1, 0.00896261/step Wall: 13441.1, 0.00896261/step, 18.2763 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42659000 1895.3950 10428.2579 6829.2933 76.6584 -67662.5138 -563.7821 0.0000 0.0000 21903.0071 -27093.6842 309.5225 -48996.6913 -26925.4182 311.0951 -144.4325 -128.9137 311246.7544 0.4821 1.0259 PRESSURE: 42659500 -917.504 228.037 150.875 228.037 -484.455 293.15 150.875 293.15 -735.936 GPRESSURE: 42659500 -796.928 316.944 60.2626 27.4562 -620.13 282.831 61.7524 230.423 -674.771 PRESSAVG: 42659500 59.3379 -16.5367 54.9438 -16.5367 -69.4989 10.3802 54.9438 10.3802 -16.3096 GPRESSAVG: 42659500 59.9645 -18.227 55.7731 -14.9836 -71.7269 12.0976 53.2104 10.6264 -15.2639 TIMING: 42659500 CPU: 13445.6, 0.00894723/step Wall: 13445.6, 0.00894723/step, 18.2437 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42659500 1878.2699 10236.0349 6795.2993 84.4761 -67344.9784 -794.9251 0.0000 0.0000 21937.9390 -27207.8843 310.0161 -49145.8233 -27028.1859 310.7195 -712.6314 -697.2760 311529.3799 -8.8235 -9.0088 LDB: ============= START OF LOAD BALANCING ============== 13449.3 LDB: ============== END OF LOAD BALANCING =============== 13449.3 LDB: =============== DONE WITH MIGRATION ================ 13449.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13449.6 LDB: Largest compute 104 load 0.041728 is 13.9% of average load 0.300470 LDB: Average compute 0.011351 is 3.8% of average load 0.300470 LDB: TIME 13449.6 LOAD: AVG 0.30047 MAX 0.3245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13449.7 LOAD: AVG 0.30047 MAX 0.3245 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13449.7 LOAD: AVG 0.30047 MAX 0.317561 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13449.7 LDB: =============== DONE WITH MIGRATION ================ 13449.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42660000 WRITING COORDINATES TO RESTART FILE AT STEP 42660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42660000 260.469 -231.094 -291.475 -231.094 -323.304 99.0414 -291.475 99.0414 5.88994 GPRESSURE: 42660000 278.715 -113.226 -365.395 -359.357 -416.729 157.452 -321.737 182.92 102.869 PRESSAVG: 42660000 27.4856 -10.6721 25.2575 -10.6721 -33.2704 -21.9179 25.2575 -21.9179 -16.8554 GPRESSAVG: 42660000 27.5534 -9.61933 24.105 -10.9248 -31.749 -23.1766 23.758 -22.0516 -18.1651 TIMING: 42660000 CPU: 13450, 0.00897638/step Wall: 13450, 0.00897638/step, 18.3018 hours remaining, 3701.937500 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: 42660000 1840.0020 10196.5267 6810.3706 101.9830 -67670.7981 -714.9327 0.0000 0.0000 21933.8555 -27502.9931 309.9584 -49436.8486 -27326.9631 309.4676 -18.9817 -11.7151 310824.3963 -7.5467 -7.4536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42660000 PRESSURE: 42660500 -368.247 -12.3307 24.1023 -12.3307 39.6293 326.043 24.1023 326.043 -1030.79 GPRESSURE: 42660500 -367.698 86.4758 147.393 129.221 -24.2315 300.542 23.5204 140.21 -888.052 PRESSAVG: 42660500 24.5723 -52.5216 -46.9769 -52.5216 22.3788 49.4843 -46.9769 49.4843 -5.88472 GPRESSAVG: 42660500 27.1043 -52.5686 -47.4986 -53.5835 22.2125 49.0156 -46.2129 48.6269 -6.52805 TIMING: 42660500 CPU: 13454.5, 0.00890578/step Wall: 13454.5, 0.00890578/step, 18.1567 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42660500 1872.0978 10308.0086 6792.9675 74.4367 -67728.1487 -638.3388 0.0000 0.0000 22002.4754 -27316.5016 310.9281 -49318.9769 -27145.3853 308.8800 -453.1370 -426.6606 312852.9176 13.6888 14.2629 PRESSURE: 42661000 -183.257 -4.619 447.231 -4.619 -451.696 -261.628 447.231 -261.628 -145.184 GPRESSURE: 42661000 -258.662 -121.834 254.706 -8.88129 -301.723 -137.229 538.167 -301.403 -107.528 PRESSAVG: 42661000 12.8263 -31.4386 36.8419 -31.4386 -10.4481 12.2645 36.8419 12.2645 -12.9872 GPRESSAVG: 42661000 12.4789 -31.6148 35.4917 -28.8247 -12.8635 12.4673 38.4262 11.7177 -12.3354 TIMING: 42661000 CPU: 13459, 0.00895724/step Wall: 13459, 0.00895725/step, 18.2603 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42661000 1851.9745 10282.8059 6851.4350 83.6029 -67673.9038 -648.1563 0.0000 0.0000 21797.0543 -27455.1875 308.0252 -49252.2418 -27273.1158 309.9305 -260.0457 -222.6380 311324.4039 -3.5363 -4.2400 LDB: ============= START OF LOAD BALANCING ============== 13463.6 LDB: ============== END OF LOAD BALANCING =============== 13463.6 LDB: =============== DONE WITH MIGRATION ================ 13463.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13464 LDB: Largest compute 2552 load 0.038782 is 12.9% of average load 0.300833 LDB: Average compute 0.011367 is 3.8% of average load 0.300833 LDB: TIME 13464 LOAD: AVG 0.300833 MAX 0.324452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13464 LOAD: AVG 0.300833 MAX 0.324452 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13464 LOAD: AVG 0.300833 MAX 0.318639 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13464 LDB: =============== DONE WITH MIGRATION ================ 13464 Info: useSync: 1 useProxySync: 0 PRESSURE: 42661500 -382.091 -217.881 83.2428 -217.881 -787.526 -173.909 83.2428 -173.909 -80.5741 GPRESSURE: 42661500 -473.988 -232.328 128.024 -171.055 -618.596 -129.908 248.805 -203.006 -131.505 PRESSAVG: 42661500 -15.807 -34.9892 15.5519 -34.9892 52.2482 -36.8477 15.5519 -36.8477 -3.44379 GPRESSAVG: 42661500 -17.6012 -39.8274 16.8555 -36.112 51.7736 -34.635 16.1829 -40.2697 -4.90042 TIMING: 42661500 CPU: 13463.5, 0.0089988/step Wall: 13463.5, 0.0089988/step, 18.3438 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42661500 1858.7281 10370.7563 6840.6819 80.5196 -67810.8453 -640.0423 0.0000 0.0000 21927.7838 -27372.4179 309.8726 -49300.2017 -27203.1444 309.0097 -416.7305 -408.0297 311795.1351 10.9991 9.7573 PRESSURE: 42662000 943.599 241.764 32.6858 241.764 598.398 -24.0609 32.6858 -24.0609 430.726 GPRESSURE: 42662000 880.12 132.059 -11.1657 117.632 855.15 98.8691 -32.184 29.4032 206.693 PRESSAVG: 42662000 -9.736 -43.8262 36.8005 -43.8262 93.665 67.4175 36.8005 67.4175 -4.33191 GPRESSAVG: 42662000 -11.2459 -43.7994 37.6031 -44.7895 94.3157 67.0976 33.9518 68.1865 -3.08054 TIMING: 42662000 CPU: 13468, 0.00901563/step Wall: 13468, 0.00901563/step, 18.3769 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42662000 1907.3062 10398.4906 6826.7593 72.2398 -67941.0233 -539.3988 0.0000 0.0000 21753.4271 -27522.1990 307.4087 -49275.6262 -27349.6459 309.4450 657.5746 647.3209 309634.3250 26.5324 26.6631 PRESSURE: 42662500 -321.97 -249.143 405.359 -249.143 207.578 -61.6595 405.359 -61.6595 383.775 GPRESSURE: 42662500 -272.816 -234.1 237.854 53.7101 216.957 -86.9849 237.767 74.3446 372.642 PRESSAVG: 42662500 -7.10075 -48.1725 18.987 -48.1725 -50.6889 97.9944 18.987 97.9944 -23.13 GPRESSAVG: 42662500 -5.77466 -45.8653 18.9337 -48.8719 -48.7523 98.872 19.6916 96.8719 -23.3422 TIMING: 42662500 CPU: 13472.4, 0.00892381/step Wall: 13472.4, 0.00892381/step, 18.1885 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42662500 1852.3183 10295.2641 6827.9272 95.5519 -67940.0060 -347.3727 0.0000 0.0000 21997.7983 -27218.5190 310.8620 -49216.3173 -27051.3652 310.6093 89.7944 105.5943 311291.6111 -26.9732 -25.9564 LDB: ============= START OF LOAD BALANCING ============== 13478 LDB: ============== END OF LOAD BALANCING =============== 13478 LDB: =============== DONE WITH MIGRATION ================ 13478 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13478.3 LDB: Largest compute 2598 load 0.037011 is 12.3% of average load 0.301037 LDB: Average compute 0.011344 is 3.8% of average load 0.301037 LDB: TIME 13478.3 LOAD: AVG 0.301037 MAX 0.329522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13478.3 LOAD: AVG 0.301037 MAX 0.329522 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13478.3 LOAD: AVG 0.301037 MAX 0.317724 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13478.3 LDB: =============== DONE WITH MIGRATION ================ 13478.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42663000 142.794 -456.403 349.66 -456.403 -89.8343 191.703 349.66 191.703 236.62 GPRESSURE: 42663000 83.884 -378.546 359.256 -135.391 10.5981 176.114 284.896 278.936 177.256 PRESSAVG: 42663000 65.7848 -58.5069 60.8231 -58.5069 8.59806 36.8428 60.8231 36.8428 41.5985 GPRESSAVG: 42663000 66.4794 -57.0999 61.3458 -60.3932 6.96192 36.9581 59.7583 38.2342 42.9244 TIMING: 42663000 CPU: 13476.9, 0.00894808/step Wall: 13476.9, 0.00894808/step, 18.2367 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42663000 1901.6035 10369.8961 6831.8776 82.9776 -67766.4064 -507.6268 0.0000 0.0000 22087.3707 -27000.3076 312.1278 -49087.6782 -26815.2906 311.4770 96.5266 90.5792 311617.0986 38.6605 38.7886 PRESSURE: 42663500 108.553 -152.803 349.662 -152.803 -42.9424 254.78 349.662 254.78 147.111 GPRESSURE: 42663500 162.081 -175.971 298.955 -200.725 -60.1297 205.064 348.326 304.87 159.88 PRESSAVG: 42663500 -25.3359 10.5562 -36.5075 10.5562 -23.6068 52.9134 -36.5075 52.9134 -1.52255 GPRESSAVG: 42663500 -24.3343 9.84482 -37.8151 11.0358 -24.3145 52.9369 -34.9186 52.5862 -0.949338 TIMING: 42663500 CPU: 13481.4, 0.00892863/step Wall: 13481.4, 0.00892864/step, 18.1958 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42663500 1922.3470 10358.3840 6832.5112 79.4203 -67746.7144 -484.9874 0.0000 0.0000 21980.8497 -27058.1895 310.6225 -49039.0392 -26886.6777 311.4565 70.9071 87.2770 312492.7453 -16.8217 -16.5327 PRESSURE: 42664000 -367.91 -251.003 157.069 -251.003 196.605 -94.2841 157.069 -94.2841 719.905 GPRESSURE: 42664000 -342.838 -212.186 -41.2862 -219.715 311.356 -218.531 163.567 -178.681 663.052 PRESSAVG: 42664000 -10.2509 -6.80804 -23.7985 -6.80804 -29.5601 26.2825 -23.7985 26.2825 13.5975 GPRESSAVG: 42664000 -12.298 -6.47864 -23.6305 -7.38717 -28.1203 24.8713 -22.5637 25.7334 13.1293 TIMING: 42664000 CPU: 13485.9, 0.0089751/step Wall: 13485.9, 0.00897509/step, 18.2892 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42664000 1918.5411 10322.5297 6800.4162 87.4564 -67615.1850 -526.1495 0.0000 0.0000 21926.5578 -27085.8332 309.8553 -49012.3910 -26914.8875 310.2679 182.8666 210.5233 312532.2817 -8.7379 -9.0964 PRESSURE: 42664500 -563.202 42.5561 -57.3085 42.5561 -451.359 -290.779 -57.3085 -290.779 -120.003 GPRESSURE: 42664500 -393.755 14.116 53.0061 -171.526 -483.814 -293.067 120.22 -281.21 -118.063 PRESSAVG: 42664500 12.5788 -31.0901 2.38225 -31.0901 24.4194 18.4571 2.38225 18.4571 -20.0706 GPRESSAVG: 42664500 11.1584 -30.2549 2.75709 -31.2913 22.7453 18.4773 4.00656 19.1502 -19.7014 TIMING: 42664500 CPU: 13490.3, 0.00890672/step Wall: 13490.3, 0.00890672/step, 18.1487 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42664500 1853.6714 10464.5169 6859.7095 73.0520 -67329.6041 -827.7581 0.0000 0.0000 21872.4965 -27033.9158 309.0913 -48906.4123 -26863.2365 310.8535 -378.1880 -331.8774 312862.8971 5.6425 4.7341 LDB: ============= START OF LOAD BALANCING ============== 13492.3 LDB: ============== END OF LOAD BALANCING =============== 13492.3 LDB: =============== DONE WITH MIGRATION ================ 13492.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13492.6 LDB: Largest compute 2485 load 0.038547 is 12.8% of average load 0.300101 LDB: Average compute 0.011321 is 3.8% of average load 0.300101 LDB: TIME 13492.6 LOAD: AVG 0.300101 MAX 0.330584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13492.6 LOAD: AVG 0.300101 MAX 0.330584 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13492.6 LOAD: AVG 0.300101 MAX 0.317824 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13492.6 LDB: =============== DONE WITH MIGRATION ================ 13492.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42665000 -630.434 -59.5892 -371.525 -59.5892 -258.7 -271.29 -371.525 -271.29 -526.044 GPRESSURE: 42665000 -463.298 163.46 -379.132 -159.103 -246.824 -143.505 -147.343 -260.038 -629.176 PRESSAVG: 42665000 -3.30642 -75.0376 -15.2699 -75.0376 3.71003 -22.3825 -15.2699 -22.3825 -6.99053 GPRESSAVG: 42665000 -3.86933 -74.466 -17.6483 -78.1064 4.37142 -22.1988 -16.4458 -20.394 -9.45639 TIMING: 42665000 CPU: 13494.7, 0.00884407/step Wall: 13494.7, 0.00884407/step, 18.0198 hours remaining, 3701.937500 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: 42665000 1859.5082 10387.7779 6871.8004 91.9346 -67471.5261 -799.3559 0.0000 0.0000 21970.9725 -27088.8884 310.4829 -49059.8609 -26916.4112 310.8966 -471.7259 -446.4327 312157.4625 -2.1956 -2.9848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42665000 WRITING COORDINATES TO DCD FILE AT STEP 42665000 WRITING COORDINATES TO RESTART FILE AT STEP 42665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42665500 553.293 126.327 -67.1616 126.327 387.214 -229.579 -67.1616 -229.579 821.805 GPRESSURE: 42665500 574.309 71.225 -66.128 77.8075 390.486 -168.698 -37.8278 -130.542 843.973 PRESSAVG: 42665500 -39.4962 -22.7325 -43.949 -22.7325 -8.93826 -30.6163 -43.949 -30.6163 -0.0360018 GPRESSAVG: 42665500 -38.524 -24.4173 -43.9561 -23.1154 -10.4093 -30.6677 -44.8016 -31.6958 0.912851 TIMING: 42665500 CPU: 13499.3, 0.00906214/step Wall: 13499.3, 0.00906213/step, 18.4628 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42665500 1859.7447 10332.3820 6879.8650 79.5992 -67879.4455 -352.8692 0.0000 0.0000 21879.6442 -27201.0795 309.1923 -49080.7237 -27026.7777 310.6277 587.4375 602.9228 311959.6726 -16.1568 -16.0068 PRESSURE: 42666000 -113.939 265.43 128.95 265.43 -303.76 -315.128 128.95 -315.128 -359.577 GPRESSURE: 42666000 -256.075 63.1301 82.2323 364.736 -218.496 -190.82 70.4237 -163.391 -277.979 PRESSAVG: 42666000 18.797 -32.6469 -52.8713 -32.6469 33.6314 -80.5919 -52.8713 -80.5919 -9.93834 GPRESSAVG: 42666000 19.9144 -31.4563 -50.8015 -33.173 32.4653 -81.2763 -52.6485 -79.5234 -9.64045 TIMING: 42666000 CPU: 13503.7, 0.00886859/step Wall: 13503.7, 0.0088686/step, 18.0673 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42666000 1878.6191 10461.3908 6813.5300 74.5464 -67783.0865 -545.2998 0.0000 0.0000 21931.9566 -27168.3434 309.9316 -49100.3000 -26998.9511 310.8391 -259.0919 -250.8498 312784.4852 14.1633 14.2464 LDB: ============= START OF LOAD BALANCING ============== 13506.5 LDB: ============== END OF LOAD BALANCING =============== 13506.5 LDB: =============== DONE WITH MIGRATION ================ 13506.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13506.9 LDB: Largest compute 104 load 0.037804 is 12.5% of average load 0.301243 LDB: Average compute 0.011320 is 3.8% of average load 0.301243 LDB: TIME 13506.9 LOAD: AVG 0.301243 MAX 0.323346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13506.9 LOAD: AVG 0.301243 MAX 0.323346 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13506.9 LOAD: AVG 0.301243 MAX 0.318855 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13506.9 LDB: =============== DONE WITH MIGRATION ================ 13506.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42666500 -417.662 98.5561 -76.9214 98.5561 -450.789 -342.856 -76.9214 -342.856 -277.344 GPRESSURE: 42666500 -278.73 26.073 19.7355 4.27393 -394.635 -378.064 -7.4427 -230.896 -377.564 PRESSAVG: 42666500 -88.6559 -28.4858 8.91608 -28.4858 82.1674 -97.4339 8.91608 -97.4339 18.9891 GPRESSAVG: 42666500 -86.8115 -27.7018 6.18519 -28.1124 83.3866 -97.6173 11.4994 -96.8238 16.6774 TIMING: 42666500 CPU: 13508.2, 0.00888223/step Wall: 13508.2, 0.00888223/step, 18.0938 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42666500 1910.8306 10279.1067 6841.5834 78.7255 -67611.9104 -747.0569 0.0000 0.0000 21859.4119 -27389.3092 308.9064 -49248.7211 -27211.4862 309.8045 -381.9315 -350.3098 311831.0561 4.1669 4.4175 PRESSURE: 42667000 331.1 -562.436 57.7145 -562.436 231.694 164.459 57.7145 164.459 -294.593 GPRESSURE: 42667000 218.683 -449.074 73.5005 -366.507 303.61 197.079 84.3493 22.4192 -143.411 PRESSAVG: 42667000 -51.8824 -2.27953 -19.6876 -2.27953 61.7343 -55.2463 -19.6876 -55.2463 -6.19826 GPRESSAVG: 42667000 -54.4433 -2.06043 -16.5615 1.22011 62.4643 -56.7229 -17.9875 -54.0589 -4.32132 TIMING: 42667000 CPU: 13512.6, 0.00887705/step Wall: 13512.6, 0.00887705/step, 18.0821 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42667000 1823.0032 10385.1890 6845.6163 79.7123 -67783.2916 -617.2279 0.0000 0.0000 21666.0111 -27600.9875 306.1733 -49266.9986 -27426.3587 308.8724 89.4004 126.2938 310448.3457 1.2179 1.2332 PRESSURE: 42667500 -407.185 -18.4182 65.7527 -18.4182 -715.496 42.4332 65.7527 42.4332 205.161 GPRESSURE: 42667500 -403.057 -41.337 -110.853 -154.878 -750.686 124.594 201.847 210.798 285.479 PRESSAVG: 42667500 12.8885 -53.4593 -15.2642 -53.4593 -46.613 -8.14264 -15.2642 -8.14264 17.0229 GPRESSAVG: 42667500 12.5242 -52.2858 -14.8624 -54.4972 -46.7546 -8.23641 -16.9334 -8.73256 17.3345 TIMING: 42667500 CPU: 13517, 0.00886467/step Wall: 13517, 0.00886467/step, 18.0556 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42667500 1890.9711 10365.6819 6830.7377 88.4524 -67793.5645 -600.7640 0.0000 0.0000 21776.0240 -27442.4614 307.7280 -49218.4854 -27267.0979 308.4632 -305.8400 -289.4213 311666.7981 -5.5672 -5.6320 LDB: ============= START OF LOAD BALANCING ============== 13520.7 LDB: ============== END OF LOAD BALANCING =============== 13520.7 LDB: =============== DONE WITH MIGRATION ================ 13520.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13521.1 LDB: Largest compute 2528 load 0.039164 is 13.0% of average load 0.300344 LDB: Average compute 0.011330 is 3.8% of average load 0.300344 LDB: TIME 13521.1 LOAD: AVG 0.300344 MAX 0.333034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13521.1 LOAD: AVG 0.300344 MAX 0.333034 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13521.1 LOAD: AVG 0.300344 MAX 0.317141 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13521.1 LDB: =============== DONE WITH MIGRATION ================ 13521.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42668000 -147.278 -157.607 -232.612 -157.607 -43.9011 32.6227 -232.612 32.6227 -11.6626 GPRESSURE: 42668000 -133.996 -156.105 -258.658 -220.451 36.598 -36.6336 -328.831 -12.182 -12.2966 PRESSAVG: 42668000 -9.65649 -76.9981 -76.4398 -76.9981 27.1387 -30.1687 -76.4398 -30.1687 3.27769 GPRESSAVG: 42668000 -10.303 -76.6086 -79.2434 -77.7324 27.8209 -29.1229 -74.2461 -30.5309 3.66595 TIMING: 42668000 CPU: 13521.5, 0.00888893/step Wall: 13521.5, 0.00888893/step, 18.1038 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42668000 1873.1944 10424.1481 6867.3853 78.1232 -67683.7619 -753.2227 0.0000 0.0000 22039.9743 -27154.1594 311.4580 -49194.1337 -26972.1880 309.0258 -67.6140 -36.5647 310046.8285 6.9200 7.0613 PRESSURE: 42668500 -122.671 165.117 273.676 165.117 -108.379 -20.9611 273.676 -20.9611 -253.078 GPRESSURE: 42668500 -192.687 257.517 195.7 -109.482 -12.7847 -47.4 273.56 79.9206 -173.144 PRESSAVG: 42668500 25.1765 -43.797 -51.3413 -43.797 -30.0895 31.8632 -51.3413 31.8632 -28.2526 GPRESSAVG: 42668500 27.4674 -45.4981 -51.862 -41.56 -31.9503 30.1949 -53.9282 31.2356 -26.923 TIMING: 42668500 CPU: 13525.9, 0.00888554/step Wall: 13525.9, 0.00888553/step, 18.0956 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42668500 1865.5089 10446.6531 6807.5454 70.1812 -67630.2427 -706.6227 0.0000 0.0000 21935.7232 -27211.2536 309.9848 -49146.9767 -27038.0472 311.1430 -161.3761 -126.2054 311111.7701 -11.0552 -10.4686 PRESSURE: 42669000 55.1069 -286.836 -74.0952 -286.836 -88.9584 125.694 -74.0952 125.694 309.619 GPRESSURE: 42669000 -5.61468 -342.169 -101.453 -282.286 -29.8594 68.6736 241.657 157.039 289.557 PRESSAVG: 42669000 32.7238 -74.6367 -23.7684 -74.6367 -21.3194 -50.2407 -23.7684 -50.2407 -8.95849 GPRESSAVG: 42669000 32.1812 -74.5985 -21.527 -74.8641 -21.3562 -47.6113 -23.1012 -52.892 -9.84061 TIMING: 42669000 CPU: 13530.4, 0.00895037/step Wall: 13530.4, 0.00895038/step, 18.2264 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42669000 1897.9514 10329.1939 6841.9173 83.4009 -68024.0164 -578.1178 0.0000 0.0000 21942.4587 -27507.2119 310.0800 -49449.6706 -27327.6389 310.1123 91.9225 84.6944 310981.7502 0.8153 0.3281 LDB: ============= START OF LOAD BALANCING ============== 13535 LDB: ============== END OF LOAD BALANCING =============== 13535 LDB: =============== DONE WITH MIGRATION ================ 13535 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13535.4 LDB: Largest compute 2960 load 0.036300 is 12.0% of average load 0.301565 LDB: Average compute 0.011385 is 3.8% of average load 0.301565 LDB: TIME 13535.4 LOAD: AVG 0.301565 MAX 0.334719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13535.4 LOAD: AVG 0.301565 MAX 0.334719 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13535.4 LOAD: AVG 0.301565 MAX 0.319203 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13535.4 LDB: =============== DONE WITH MIGRATION ================ 13535.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42669500 -152.675 -34.1793 12.5596 -34.1793 -671.95 -243.394 12.5596 -243.394 -613.373 GPRESSURE: 42669500 -179.026 46.7151 -96.9119 -26.7163 -582.61 -167.937 -4.46749 -187.576 -658.692 PRESSAVG: 42669500 5.34335 -82.9874 -62.9331 -82.9874 55.5891 -26.6259 -62.9331 -26.6259 13.9399 GPRESSAVG: 42669500 6.21264 -82.3564 -62.7913 -85.878 54.876 -26.6919 -65.2235 -27.1401 15.3672 TIMING: 42669500 CPU: 13534.9, 0.00901673/step Wall: 13534.9, 0.00901673/step, 18.3603 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42669500 1881.0970 10202.9710 6844.4585 82.6719 -67946.2666 -608.4492 0.0000 0.0000 21886.1468 -27657.3706 309.2842 -49543.5173 -27489.8852 308.7568 -479.3327 -473.4428 310384.4515 24.9574 25.4853 WRITING COORDINATES TO DCD FILE AT STEP 42670000 WRITING COORDINATES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42670000 525.907 -197.867 46.4994 -197.867 -177.24 -29.9823 46.4994 -29.9823 -205.279 GPRESSURE: 42670000 366.995 -128.814 82.5766 -223.807 -31.2043 34.1383 -7.5474 -251.599 -206.441 PRESSAVG: 42670000 20.8818 -94.4059 31.519 -94.4059 53.9653 -44.2141 31.519 -44.2141 14.247 GPRESSAVG: 42670000 20.1994 -93.3075 30.9907 -94.6593 55.5265 -45.818 32.381 -41.5919 14.6129 TIMING: 42670000 CPU: 13539.4, 0.00904455/step Wall: 13539.4, 0.00904454/step, 18.4157 hours remaining, 3701.937500 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: 42670000 1875.9972 10382.5272 6829.0164 79.1775 -67890.6336 -572.0426 0.0000 0.0000 21830.9649 -27464.9930 308.5044 -49295.9579 -27297.6677 309.1665 47.7960 43.1165 311807.8369 29.6981 30.1129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42670000 WRITING VELOCITIES TO RESTART FILE AT STEP 42670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42670500 -763.491 98.6609 385.226 98.6609 33.9142 -273.414 385.226 -273.414 -614.178 GPRESSURE: 42670500 -683.031 61.7882 414.178 188.165 34.0007 -327.687 303.595 79.0504 -628.547 PRESSAVG: 42670500 -9.13921 -77.0045 32.3725 -77.0045 -11.4474 -37.681 32.3725 -37.681 -16.8172 GPRESSAVG: 42670500 -9.30973 -79.9172 30.9118 -77.1327 -11.7969 -38.2502 31.9476 -36.8203 -17.0031 TIMING: 42670500 CPU: 13543.9, 0.00896174/step Wall: 13543.9, 0.00896174/step, 18.2459 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42670500 1845.2178 10331.1228 6864.5394 80.5695 -67814.7820 -683.4829 0.0000 0.0000 22160.8757 -27215.9396 313.1665 -49376.8153 -27040.8049 309.8626 -447.9183 -425.8591 311721.0936 -12.4679 -12.7032 LDB: ============= START OF LOAD BALANCING ============== 13549.4 LDB: ============== END OF LOAD BALANCING =============== 13549.4 LDB: =============== DONE WITH MIGRATION ================ 13549.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13549.8 LDB: Largest compute 104 load 0.037508 is 12.5% of average load 0.300206 LDB: Average compute 0.011320 is 3.8% of average load 0.300206 LDB: TIME 13549.8 LOAD: AVG 0.300206 MAX 0.324176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13549.8 LOAD: AVG 0.300206 MAX 0.324176 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13549.8 LOAD: AVG 0.300206 MAX 0.318024 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13549.8 LDB: =============== DONE WITH MIGRATION ================ 13549.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42671000 363.493 -267.057 -559.85 -267.057 -154.382 39.9804 -559.85 39.9804 97.8487 GPRESSURE: 42671000 301.713 -85.4686 -552.351 -256.916 -53.325 -16.0947 -360.43 11.7633 150.62 PRESSAVG: 42671000 -11.452 -79.9265 -39.0842 -79.9265 -72.0576 -22.7214 -39.0842 -22.7214 21.5262 GPRESSAVG: 42671000 -11.9804 -79.6422 -38.2511 -81.0446 -70.7912 -22.4526 -39.2389 -24.3015 20.4485 TIMING: 42671000 CPU: 13548.4, 0.00900766/step Wall: 13548.4, 0.00900766/step, 18.3381 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42671000 1814.8643 10415.1113 6884.0173 88.4763 -67895.9236 -539.1110 0.0000 0.0000 21992.6582 -27239.9072 310.7894 -49232.5654 -27060.7150 311.2154 102.3198 133.0027 310613.6366 -20.6611 -20.7744 PRESSURE: 42671500 -279.878 -83.6673 -50.3146 -83.6673 -213.958 381.662 -50.3146 381.662 459.147 GPRESSURE: 42671500 -238.263 17.0552 -130.047 -114.746 -221.411 370.781 11.6519 456.713 433.316 PRESSAVG: 42671500 21.3249 -42.8428 -27.8656 -42.8428 -33.42 -29.0519 -27.8656 -29.0519 -26.2642 GPRESSAVG: 42671500 21.4599 -45.003 -25.8572 -43.7863 -33.2265 -30.7153 -28.3312 -26.2665 -24.617 TIMING: 42671500 CPU: 13552.9, 0.00898475/step Wall: 13552.9, 0.00898475/step, 18.2902 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42671500 1896.0583 10447.9916 6830.0130 73.4109 -67701.0476 -663.9373 0.0000 0.0000 21869.8695 -27247.6416 309.0542 -49117.5112 -27087.3801 310.4125 -11.5626 -8.7859 310279.1266 -12.7865 -12.1279 PRESSURE: 42672000 -443.639 65.094 259.997 65.094 -55.347 48.1063 259.997 48.1063 -233.329 GPRESSURE: 42672000 -334.977 -118.667 -8.04948 149.898 58.4076 86.3332 401.536 -48.4429 -392.183 PRESSAVG: 42672000 -11.903 -29.2043 -57.0643 -29.2043 7.56323 -63.8924 -57.0643 -63.8924 -23.5284 GPRESSAVG: 42672000 -12.2061 -30.5213 -59.0829 -29.2376 9.02646 -63.381 -56.5926 -63.9057 -23.5487 TIMING: 42672000 CPU: 13557.3, 0.00890945/step Wall: 13557.3, 0.00890945/step, 18.1357 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42672000 1849.8095 10277.4146 6874.0598 88.5719 -67779.4149 -624.3273 0.0000 0.0000 21866.1995 -27447.6869 309.0023 -49313.8864 -27285.9373 309.8541 -244.1050 -222.9176 311463.6388 -9.2894 -8.9094 PRESSURE: 42672500 487.534 -70.8769 245.57 -70.8769 580.105 -255.766 245.57 -255.766 366.865 GPRESSURE: 42672500 649.4 24.8813 137.959 -21.9116 547.506 -90.234 266.037 -362.073 347.865 PRESSAVG: 42672500 -35.1462 -75.628 16.6256 -75.628 33.3064 -4.81554 16.6256 -4.81554 19.4484 GPRESSAVG: 42672500 -35.8208 -75.7562 17.8258 -75.4715 33.6385 -4.69596 16.5041 -4.18632 19.8456 TIMING: 42672500 CPU: 13561.8, 0.00886257/step Wall: 13561.8, 0.00886256/step, 18.039 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42672500 1845.6481 10176.7353 6913.9119 84.9309 -67990.3052 -533.8942 0.0000 0.0000 21951.1928 -27551.7804 310.2034 -49502.9732 -27380.0975 309.1024 478.1680 514.9239 311174.0778 5.8695 5.8878 LDB: ============= START OF LOAD BALANCING ============== 13563.7 LDB: ============== END OF LOAD BALANCING =============== 13563.7 LDB: =============== DONE WITH MIGRATION ================ 13563.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13564.1 LDB: Largest compute 2513 load 0.037882 is 12.6% of average load 0.301158 LDB: Average compute 0.011342 is 3.8% of average load 0.301158 LDB: TIME 13564.1 LOAD: AVG 0.301158 MAX 0.322912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13564.1 LOAD: AVG 0.301158 MAX 0.322912 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13564.1 LOAD: AVG 0.301158 MAX 0.319134 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13564.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13564.1 PRESSURE: 42673000 38.0183 -214.246 439.09 -214.246 -460.028 48.5566 439.09 48.5566 420.489 GPRESSURE: 42673000 -1.80223 -18.1443 339.508 79.4145 -320.596 -49.5997 313.92 -130.275 428.303 PRESSAVG: 42673000 40.8992 -34.1133 -88.154 -34.1133 -23.7324 -68.1525 -88.154 -68.1525 -6.06036 GPRESSAVG: 42673000 43.2996 -35.3616 -87.5844 -33.3628 -24.8798 -68.9343 -88.2178 -67.9551 -6.85645 TIMING: 42673000 CPU: 13566.3, 0.00895655/step Wall: 13566.3, 0.00895655/step, 18.2291 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42673000 1857.4677 10243.6954 6835.2155 82.3748 -67954.3099 -583.5810 0.0000 0.0000 21924.8776 -27594.2599 309.8315 -49519.1375 -27420.0103 308.0328 -0.5068 35.3017 310254.2285 3.7021 3.8544 PRESSURE: 42673500 215.626 -74.0174 290.736 -74.0174 -626.555 416.826 290.736 416.826 101.642 GPRESSURE: 42673500 224.941 -14.4546 251.888 -56.1087 -415.189 343.487 160.418 184.602 -14.0116 PRESSAVG: 42673500 9.48342 -75.6475 -10.0878 -75.6475 -53.5136 -66.6541 -10.0878 -66.6541 7.62361 GPRESSAVG: 42673500 7.31691 -77.5791 -7.77819 -78.1949 -51.4702 -65.1784 -7.09426 -66.506 7.23576 TIMING: 42673500 CPU: 13570.7, 0.00889616/step Wall: 13570.7, 0.00889615/step, 18.1049 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42673500 1898.1399 10308.1560 6927.9898 79.7300 -67809.0883 -590.9635 0.0000 0.0000 21871.7811 -27314.2550 309.0812 -49186.0361 -27153.0403 308.7471 -103.0954 -68.0864 311786.1241 -12.1355 -12.3059 PRESSURE: 42674000 -444.529 -375.007 -116.303 -375.007 366.391 51.8254 -116.303 51.8254 -209.747 GPRESSURE: 42674000 -366.71 -222.215 -134.012 -444.439 276.429 -10.9031 -65.8087 51.5598 -227.148 PRESSAVG: 42674000 20.0923 -55.0889 49.3159 -55.0889 -60.6296 16.9425 49.3159 16.9425 -5.20904 GPRESSAVG: 42674000 20.6872 -56.3841 49.4408 -54.5866 -61.7269 16.2151 48.5068 18.717 -4.95116 TIMING: 42674000 CPU: 13575.2, 0.00902545/step Wall: 13575.2, 0.00902545/step, 18.3668 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42674000 1818.9546 10364.9427 6849.5519 85.0523 -67804.7555 -561.9035 0.0000 0.0000 22025.0193 -27223.1383 311.2467 -49248.1576 -27039.5798 310.0012 -95.9616 -105.8096 312141.8419 -15.2488 -15.3303 LDB: ============= START OF LOAD BALANCING ============== 13578.1 LDB: ============== END OF LOAD BALANCING =============== 13578.1 LDB: =============== DONE WITH MIGRATION ================ 13578.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13578.4 LDB: Largest compute 2513 load 0.039616 is 13.2% of average load 0.300789 LDB: Average compute 0.011338 is 3.8% of average load 0.300789 LDB: TIME 13578.4 LOAD: AVG 0.300789 MAX 0.333432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13578.4 LOAD: AVG 0.300789 MAX 0.333432 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13578.4 LOAD: AVG 0.300789 MAX 0.318414 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13578.4 LDB: =============== DONE WITH MIGRATION ================ 13578.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42674500 409.599 -213.943 -48.0191 -213.943 401.327 -701.472 -48.0191 -701.472 104.555 GPRESSURE: 42674500 330.36 -302.852 81.4474 -124.659 413.648 -516.904 -255.93 -680.152 264.274 PRESSAVG: 42674500 -8.28085 -47.297 -94.5739 -47.297 18.1252 -28.2702 -94.5739 -28.2702 12.9423 GPRESSAVG: 42674500 -7.95295 -47.2074 -97.7704 -47.9942 18.8645 -28.5607 -93.0751 -28.0362 12.657 TIMING: 42674500 CPU: 13579.7, 0.00896547/step Wall: 13579.7, 0.00896547/step, 18.2435 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42674500 1822.8082 10437.6975 6877.5704 83.8502 -68146.4464 -475.6915 0.0000 0.0000 21938.6418 -27461.5698 310.0260 -49400.2116 -27298.3083 310.6728 305.1602 336.0940 309757.0003 7.5956 7.8562 WRITING COORDINATES TO DCD FILE AT STEP 42675000 WRITING COORDINATES TO RESTART FILE AT STEP 42675000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42675000 -259.032 266.19 -144.179 266.19 -191.785 -120.328 -144.179 -120.328 -183.93 GPRESSURE: 42675000 -307.058 17.7973 -24.1256 263.255 27.5649 57.8052 -197.287 -130.722 -282.994 PRESSAVG: 42675000 42.8704 -45.3534 -37.9048 -45.3534 -106.414 7.03498 -37.9048 7.03498 -18.119 GPRESSAVG: 42675000 43.671 -45.0867 -38.7725 -45.9827 -106.384 8.64363 -37.7777 7.45166 -19.5838 TIMING: 42675000 CPU: 13584.2, 0.00899443/step Wall: 13584.2, 0.00899443/step, 18.3012 hours remaining, 3701.937500 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: 42675000 1891.9611 10264.4588 6893.6482 95.6478 -67868.6957 -623.6409 0.0000 0.0000 22038.7519 -27307.8688 311.4407 -49346.6207 -27132.3585 309.4153 -211.5826 -187.4957 312162.7401 -27.2208 -27.4322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42675000 WRITING VELOCITIES TO RESTART FILE AT STEP 42675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42675500 -142.657 -377.703 -497.063 -377.703 400.508 -372.916 -497.063 -372.916 62.4531 GPRESSURE: 42675500 109.252 -413.619 -571.995 -309.268 164.082 -217.684 -270.714 -270.951 85.244 PRESSAVG: 42675500 -9.82065 -43.0973 -68.3039 -43.0973 -100.103 30.5979 -68.3039 30.5979 11.7672 GPRESSAVG: 42675500 -12.1871 -41.3173 -68.4745 -42.0947 -98.4904 32.6429 -68.7946 30.2168 10.6922 TIMING: 42675500 CPU: 13588.7, 0.00897042/step Wall: 13588.7, 0.00897042/step, 18.2511 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42675500 1939.9982 10383.1465 6839.1489 87.3371 -67965.8800 -517.1306 0.0000 0.0000 21888.3125 -27345.0674 309.3148 -49233.3798 -27175.7432 310.6252 106.7679 119.5259 311655.4728 -32.7189 -33.3284 LDB: ============= START OF LOAD BALANCING ============== 13592.4 LDB: ============== END OF LOAD BALANCING =============== 13592.4 LDB: =============== DONE WITH MIGRATION ================ 13592.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13592.8 LDB: Largest compute 2598 load 0.036669 is 12.2% of average load 0.299778 LDB: Average compute 0.011315 is 3.8% of average load 0.299778 LDB: TIME 13592.8 LOAD: AVG 0.299778 MAX 0.32737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13592.8 LOAD: AVG 0.299778 MAX 0.32737 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13592.8 LOAD: AVG 0.299778 MAX 0.317721 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13592.8 LDB: =============== DONE WITH MIGRATION ================ 13592.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42676000 386.12 -23.1619 44.8906 -23.1619 993.617 152.455 44.8906 152.455 798.92 GPRESSURE: 42676000 325.764 -69.1304 126.678 58.7281 1124.84 243.236 172.175 -218.491 758.711 PRESSAVG: 42676000 88.7706 -22.6657 -30.615 -22.6657 -67.3813 25.9685 -30.615 25.9685 -23.0855 GPRESSAVG: 42676000 87.4493 -24.7981 -30.8496 -23.6133 -68.0725 23.9168 -32.086 25.4794 -22.3264 TIMING: 42676000 CPU: 13593.2, 0.00897478/step Wall: 13593.2, 0.00897478/step, 18.2587 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42676000 1876.7614 10475.6931 6835.1038 85.2682 -68100.2129 -417.7799 0.0000 0.0000 22025.2067 -27219.9596 311.2493 -49245.1663 -27052.5474 310.4701 726.2186 736.4380 311093.9070 -0.5654 -0.9832 PRESSURE: 42676500 -364.472 -327.84 -31.2132 -327.84 -533.435 246.286 -31.2132 246.286 -868.593 GPRESSURE: 42676500 -399.145 -192.293 130.265 -68.5468 -514.539 117.228 -59.4352 209.787 -794.188 PRESSAVG: 42676500 69.8827 -67.8374 -4.18155 -67.8374 -34.8682 29.294 -4.18155 29.294 -42.2938 GPRESSAVG: 42676500 70.0973 -65.5469 -3.38773 -67.4221 -33.7082 31.5592 -4.33511 27.607 -41.7053 TIMING: 42676500 CPU: 13597.6, 0.00892197/step Wall: 13597.6, 0.00892197/step, 18.15 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42676500 1926.5451 10295.6238 6872.3888 90.8832 -67438.4995 -936.0608 0.0000 0.0000 21876.7206 -27312.3989 309.1510 -49189.1195 -27130.0329 310.2275 -588.8335 -569.2908 312199.8207 -2.4264 -1.7721 PRESSURE: 42677000 10.9025 -253.987 101.681 -253.987 -632.691 -181.28 101.681 -181.28 514.042 GPRESSURE: 42677000 -10.7172 -85.1373 204.026 -64.8049 -624.18 -125.869 122.792 -288.368 615.987 PRESSAVG: 42677000 62.8212 -62.7149 0.062046 -62.7149 -65.8475 -13.5544 0.062046 -13.5544 6.5986 GPRESSAVG: 42677000 63.0841 -61.6154 -1.09924 -65.2563 -66.2017 -14.207 -0.225025 -12.0489 6.6375 TIMING: 42677000 CPU: 13602.1, 0.0089564/step Wall: 13602.1, 0.0089564/step, 18.2188 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42677000 1904.9746 10414.1013 6860.7042 74.5458 -67861.1781 -628.3298 0.0000 0.0000 21817.4964 -27417.6857 308.3141 -49235.1821 -27244.7146 310.6629 -35.9155 -6.3035 311193.2204 1.1908 1.1733 LDB: ============= START OF LOAD BALANCING ============== 13606.8 LDB: ============== END OF LOAD BALANCING =============== 13606.8 LDB: =============== DONE WITH MIGRATION ================ 13606.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13607.1 LDB: Largest compute 2616 load 0.035796 is 11.9% of average load 0.300278 LDB: Average compute 0.011333 is 3.8% of average load 0.300278 LDB: TIME 13607.1 LOAD: AVG 0.300278 MAX 0.326301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13607.1 LOAD: AVG 0.300278 MAX 0.326301 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13607.1 LOAD: AVG 0.300278 MAX 0.316152 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13607.1 LDB: =============== DONE WITH MIGRATION ================ 13607.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42677500 137.028 -78.8597 -212.419 -78.8597 842.106 -375.176 -212.419 -375.176 512.042 GPRESSURE: 42677500 211.608 -114.461 -15.9916 -46.0748 846.919 -331.676 -126.468 -277.225 453.899 PRESSAVG: 42677500 -15.7623 -72.6988 -6.6081 -72.6988 -43.9524 45.72 -6.6081 45.72 -12.1432 GPRESSAVG: 42677500 -16.1061 -73.2991 -5.35153 -73.332 -45.1185 44.973 -8.26305 46.7874 -12.7401 TIMING: 42677500 CPU: 13606.6, 0.00899951/step Wall: 13606.6, 0.00899951/step, 18.3052 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42677500 1868.1658 10476.7635 6782.0873 81.9458 -67974.0565 -409.6914 0.0000 0.0000 21806.1134 -27368.6720 308.1532 -49174.7854 -27199.5093 309.7235 497.0587 504.1419 312076.9089 -23.9526 -24.6549 PRESSURE: 42678000 351.986 -30.5182 203.485 -30.5182 -244.072 302.055 203.485 302.055 92.0284 GPRESSURE: 42678000 347.561 -123.691 68.5683 31.6539 -258.592 243.031 228.22 88.9119 205.294 PRESSAVG: 42678000 15.3296 -40.9269 -29.8476 -40.9269 -3.08377 21.297 -29.8476 21.297 -21.4262 GPRESSAVG: 42678000 15.1245 -40.9128 -28.5495 -41.7838 -0.0926131 22.316 -29.3657 19.696 -21.9419 TIMING: 42678000 CPU: 13611.1, 0.00894254/step Wall: 13611.1, 0.00894254/step, 18.1881 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42678000 1849.8035 10203.1931 6822.7537 91.1299 -67903.1596 -518.7699 0.0000 0.0000 21952.6208 -27502.4285 310.2236 -49455.0493 -27315.0721 309.2930 66.6476 98.0877 310202.6880 -3.0601 -2.3033 PRESSURE: 42678500 271.428 -161.643 -35.8566 -161.643 10.6346 -222.593 -35.8566 -222.593 -794.179 GPRESSURE: 42678500 128.023 -127.75 148.829 -204.813 88.8167 -99.4944 56.8375 -328.439 -672.475 PRESSAVG: 42678500 -32.5881 -27.2432 46.7035 -27.2432 -20.5387 12.3252 46.7035 12.3252 0.823349 GPRESSAVG: 42678500 -32.843 -25.7671 45.9032 -27.3217 -20.4218 9.95312 46.3732 13.3946 0.752588 TIMING: 42678500 CPU: 13615.6, 0.00903437/step Wall: 13615.6, 0.00903437/step, 18.3736 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42678500 1871.6981 10347.7215 6794.6439 79.3406 -68041.1683 -618.4404 0.0000 0.0000 21933.9059 -27632.2987 309.9591 -49566.2046 -27457.9527 309.2548 -170.7054 -151.8785 310273.4720 -17.4345 -17.5041 LDB: ============= START OF LOAD BALANCING ============== 13621.1 LDB: ============== END OF LOAD BALANCING =============== 13621.1 LDB: =============== DONE WITH MIGRATION ================ 13621.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13621.5 LDB: Largest compute 2598 load 0.036219 is 12.0% of average load 0.300585 LDB: Average compute 0.011325 is 3.8% of average load 0.300585 LDB: TIME 13621.5 LOAD: AVG 0.300585 MAX 0.333336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13621.5 LOAD: AVG 0.300585 MAX 0.333336 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13621.5 LOAD: AVG 0.300585 MAX 0.318611 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13621.5 LDB: =============== DONE WITH MIGRATION ================ 13621.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42679000 331.288 193.657 -228.377 193.657 248.426 -136.424 -228.377 -136.424 559.066 GPRESSURE: 42679000 293.307 119.455 -166.571 2.84337 348.33 -126.288 -250.82 -121.576 605.017 PRESSAVG: 42679000 -29.3821 -44.4607 23.42 -44.4607 25.7952 -12.262 23.42 -12.262 -10.4458 GPRESSAVG: 42679000 -29.1031 -45.4188 24.5499 -44.3247 25.6959 -11.2785 24.4206 -11.6183 -10.655 TIMING: 42679000 CPU: 13620.1, 0.00892238/step Wall: 13620.1, 0.00892238/step, 18.1446 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42679000 1872.4843 10263.6836 6874.5377 82.3058 -68029.8743 -479.4571 0.0000 0.0000 21681.0567 -27735.2633 306.3860 -49416.3200 -27559.0473 308.0178 379.5934 415.5512 310989.5087 -4.6776 -4.6874 PRESSURE: 42679500 201.376 60.703 -51.4005 60.703 -131.465 -186.5 -51.4005 -186.5 4.96844 GPRESSURE: 42679500 194.714 19.5182 11.8044 140.394 -183.523 -163.337 -176.901 -19.086 72.0266 PRESSAVG: 42679500 68.4139 -31.847 -22.7495 -31.847 -12.3478 -34.7116 -22.7495 -34.7116 20.3941 GPRESSAVG: 42679500 68.9501 -31.1776 -21.4616 -32.3874 -10.875 -34.3005 -21.4124 -35.286 19.4603 TIMING: 42679500 CPU: 13624.5, 0.00896948/step Wall: 13624.5, 0.00896948/step, 18.2392 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42679500 1841.9439 10298.2263 6791.8241 83.7293 -67984.1577 -647.1505 0.0000 0.0000 21871.9794 -27743.6050 309.0840 -49615.5845 -27572.5384 308.3869 24.9595 27.7391 310873.8611 25.4867 25.8452 WRITING COORDINATES TO DCD FILE AT STEP 42680000 WRITING COORDINATES TO RESTART FILE AT STEP 42680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42680000 -88.7069 -34.9085 458.037 -34.9085 46.7053 -539.783 458.037 -539.783 -302.961 GPRESSURE: 42680000 17.6985 337.016 427.974 65.7353 -21.3339 -652.266 326.392 -506.575 -363.176 PRESSAVG: 42680000 20.7306 -40.0005 -60.9422 -40.0005 -17.4226 -40.1695 -60.9422 -40.1695 -27.7416 GPRESSAVG: 42680000 21.0231 -39.4632 -59.7512 -38.7215 -17.5245 -38.4469 -62.3085 -41.5744 -26.8472 TIMING: 42680000 CPU: 13629, 0.0089584/step Wall: 13629, 0.0089584/step, 18.2154 hours remaining, 3701.937500 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: 42680000 1913.1020 10286.2592 6816.6753 90.4022 -67946.9779 -515.3717 0.0000 0.0000 21822.1560 -27533.7548 308.3799 -49355.9108 -27362.7849 308.6163 -114.9877 -122.2705 311034.9529 -8.1445 -7.7829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42680000 PRESSURE: 42680500 264.754 -3.56449 -114.602 -3.56449 300.036 -202.941 -114.602 -202.941 -401.928 GPRESSURE: 42680500 145.57 133.893 -173.747 2.10414 358.913 -169.563 -180.393 -372.831 -346.18 PRESSAVG: 42680500 -19.3177 -45.4957 -0.0722466 -45.4957 6.26197 -16.9423 -0.0722466 -16.9423 9.27145 GPRESSAVG: 42680500 -21.2342 -45.2631 -0.523375 -47.13 6.35602 -16.5295 -1.42053 -19.5617 11.4728 TIMING: 42680500 CPU: 13633.5, 0.00894835/step Wall: 13633.5, 0.00894835/step, 18.1937 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42680500 1864.6751 10393.5256 6844.3955 84.6771 -67776.2966 -710.1784 0.0000 0.0000 21754.9091 -27544.2926 307.4296 -49299.2017 -27373.6343 308.9157 54.2874 52.7677 310780.5207 -1.2614 -1.1351 LDB: ============= START OF LOAD BALANCING ============== 13635.4 LDB: ============== END OF LOAD BALANCING =============== 13635.4 LDB: =============== DONE WITH MIGRATION ================ 13635.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13635.8 LDB: Largest compute 280 load 0.036755 is 12.3% of average load 0.299399 LDB: Average compute 0.011313 is 3.8% of average load 0.299399 LDB: TIME 13635.8 LOAD: AVG 0.299399 MAX 0.328656 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13635.8 LOAD: AVG 0.299399 MAX 0.328656 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13635.8 LOAD: AVG 0.299399 MAX 0.317296 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13635.8 LDB: =============== DONE WITH MIGRATION ================ 13635.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42681000 62.3872 294.238 45.4802 294.238 284.844 65.7815 45.4802 65.7815 812.365 GPRESSURE: 42681000 60.3859 261.864 68.0266 325.999 339.761 85.3696 112.707 39.708 722.537 PRESSAVG: 42681000 19.4775 -14.7495 52.4487 -14.7495 -14.7994 34.3969 52.4487 34.3969 15.8814 GPRESSAVG: 42681000 20.6341 -15.078 50.9306 -14.3019 -16.2078 35.4906 51.5565 38.3694 13.9455 TIMING: 42681000 CPU: 13638, 0.0089066/step Wall: 13638, 0.00890661/step, 18.1076 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42681000 1867.4030 10396.4060 6801.4796 83.2805 -68023.1417 -529.5712 0.0000 0.0000 21945.4857 -27458.6581 310.1227 -49404.1437 -27288.1866 308.8606 386.5319 374.2277 310229.2486 6.8532 6.1239 PRESSURE: 42681500 319.712 -102.692 330.171 -102.692 -42.4943 -342.743 330.171 -342.743 173.416 GPRESSURE: 42681500 249.545 -139.597 182.418 -94.1024 -74.9951 -457.062 97.6387 -43.603 284.432 PRESSAVG: 42681500 -23.9495 -69.8017 30.9421 -69.8017 15.4938 1.69519 30.9421 1.69519 -27.2975 GPRESSAVG: 42681500 -25.716 -68.074 32.0739 -69.2482 18.0702 1.35091 33.3309 2.29678 -27.5913 TIMING: 42681500 CPU: 13642.4, 0.00886423/step Wall: 13642.4, 0.00886423/step, 18.0202 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42681500 1887.8355 10328.7758 6824.4737 85.6213 -68190.5699 -327.5554 0.0000 0.0000 21866.8143 -27524.6048 309.0110 -49391.4191 -27347.4004 308.7721 150.2112 152.9938 310708.7819 -11.9177 -11.7457 PRESSURE: 42682000 374.008 -25.159 22.7 -25.159 -432.958 470.781 22.7 470.781 -27.9781 GPRESSURE: 42682000 482.869 -161.463 7.06926 -14.5008 -383.419 523.534 -31.7029 321.787 -132.603 PRESSAVG: 42682000 73.2469 -18.5364 36.934 -18.5364 -107.196 4.10891 36.934 4.10891 16.6276 GPRESSAVG: 42682000 71.9422 -18.7688 37.9958 -17.99 -107.864 1.42427 34.6406 5.09243 17.2428 TIMING: 42682000 CPU: 13646.8, 0.00886191/step Wall: 13646.8, 0.00886192/step, 18.0143 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42682000 1870.5342 10319.5368 6836.7962 72.5315 -67554.3983 -581.5722 0.0000 0.0000 21956.1577 -27080.4142 310.2736 -49036.5719 -26913.0260 309.3490 -28.9760 -11.0508 313792.5548 -5.7738 -6.2262 LDB: ============= START OF LOAD BALANCING ============== 13649.6 LDB: ============== END OF LOAD BALANCING =============== 13649.6 LDB: =============== DONE WITH MIGRATION ================ 13649.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13650 LDB: Largest compute 136 load 0.038993 is 13.0% of average load 0.299404 LDB: Average compute 0.011290 is 3.8% of average load 0.299404 LDB: TIME 13650 LOAD: AVG 0.299404 MAX 0.322826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13650 LOAD: AVG 0.299404 MAX 0.322826 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13650 LOAD: AVG 0.299404 MAX 0.316984 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13650 LDB: =============== DONE WITH MIGRATION ================ 13650 Info: useSync: 1 useProxySync: 0 PRESSURE: 42682500 23.981 -116.227 -49.2001 -116.227 469.202 216.458 -49.2001 216.458 -56.8404 GPRESSURE: 42682500 29.8809 -152.794 -8.31786 -168.362 477.569 183.741 26.6246 307.458 -69.6594 PRESSAVG: 42682500 14.4533 -14.8744 45.2138 -14.8744 -21.6693 85.0874 45.2138 85.0874 -7.60558 GPRESSAVG: 42682500 15.2393 -15.4261 45.4432 -15.0425 -20.7016 83.7792 46.2308 83.9686 -7.323 TIMING: 42682500 CPU: 13651.3, 0.00895336/step Wall: 13651.3, 0.00895336/step, 18.1989 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42682500 1876.3001 10316.2496 6775.6674 81.6186 -67721.2345 -691.4810 0.0000 0.0000 22002.5575 -27360.3223 310.9292 -49362.8798 -27196.0991 310.1887 145.4474 145.9302 310105.5090 -4.9405 -4.2618 PRESSURE: 42683000 -136.71 41.5717 -251.177 41.5717 -828.776 -561.312 -251.177 -561.312 -364.006 GPRESSURE: 42683000 -106.741 -12.8887 -374.824 -41.197 -867.289 -630.839 -142.075 -524.335 -347.232 PRESSAVG: 42683000 24.5257 -33.8768 46.5176 -33.8768 -22.0052 58.4069 46.5176 58.4069 26.599 GPRESSAVG: 42683000 22.4206 -34.3462 44.2385 -31.8484 -22.1763 60.7611 45.9152 60.1858 26.3372 TIMING: 42683000 CPU: 13655.8, 0.00898712/step Wall: 13655.8, 0.00898712/step, 18.2663 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42683000 1886.1250 10380.5137 6875.4881 78.3405 -67631.6560 -790.1510 0.0000 0.0000 21844.6799 -27356.6598 308.6982 -49201.3397 -27184.9057 310.3962 -443.1641 -440.4205 311117.1530 9.7065 8.8605 PRESSURE: 42683500 188.298 144.916 -163.411 144.916 -685.065 11.2476 -163.411 11.2476 194.938 GPRESSURE: 42683500 142.166 94.7779 -94.1188 -66.5483 -505.222 -34.2145 -371.921 -161.037 152.515 PRESSAVG: 42683500 73.9733 -26.6283 -1.3781 -26.6283 -139.548 -15.5131 -1.3781 -15.5131 5.94963 GPRESSAVG: 42683500 72.4357 -26.7272 2.13278 -24.9203 -137.631 -15.9501 -2.0243 -19.0498 5.63513 TIMING: 42683500 CPU: 13660.3, 0.00893762/step Wall: 13660.3, 0.00893762/step, 18.1645 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42683500 1849.0850 10207.0949 6836.8926 72.8716 -67698.2804 -732.0214 0.0000 0.0000 22058.3192 -27406.0386 311.7172 -49464.3578 -27228.8724 310.2770 -100.6097 -70.1803 311002.9423 -19.8751 -19.8536 LDB: ============= START OF LOAD BALANCING ============== 13664 LDB: ============== END OF LOAD BALANCING =============== 13664 LDB: =============== DONE WITH MIGRATION ================ 13664 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13664.3 LDB: Largest compute 118 load 0.039036 is 12.9% of average load 0.302076 LDB: Average compute 0.011365 is 3.8% of average load 0.302076 LDB: TIME 13664.3 LOAD: AVG 0.302076 MAX 0.329284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13664.4 LOAD: AVG 0.302076 MAX 0.329284 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13664.4 LOAD: AVG 0.302076 MAX 0.319741 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13664.4 LDB: =============== DONE WITH MIGRATION ================ 13664.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42684000 -335.909 247.937 177.066 247.937 -6.02407 138.036 177.066 138.036 -455.648 GPRESSURE: 42684000 -241.43 -71.6726 184.02 258.1 -46.3362 214.069 79.5205 239.466 -421.042 PRESSAVG: 42684000 80.472 46.9735 40.1508 46.9735 -54.3961 54.3463 40.1508 54.3463 -11.2507 GPRESSAVG: 42684000 80.8428 45.9476 39.883 47.656 -55.1327 54.0769 39.2904 54.8454 -9.28802 TIMING: 42684000 CPU: 13664.8, 0.0089921/step Wall: 13664.8, 0.00899211/step, 18.274 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42684000 1875.6283 10258.0556 6836.0623 73.1432 -67289.4555 -901.0374 0.0000 0.0000 22120.3842 -27027.2192 312.5943 -49147.6034 -26850.6378 310.1689 -265.8604 -236.2691 312327.2643 4.9418 5.4741 PRESSURE: 42684500 -523.397 11.9721 321.448 11.9721 -833.217 -370.847 321.448 -370.847 -493.788 GPRESSURE: 42684500 -467.678 29.092 425.326 -52.9109 -722.245 -374.705 361.537 -206.433 -578.847 PRESSAVG: 42684500 -7.71243 14.9573 53.5019 14.9573 0.697922 40.7161 53.5019 40.7161 -1.46257 GPRESSAVG: 42684500 -9.57258 16.6715 54.9816 13.2353 0.825025 40.4464 51.546 39.8966 -0.979291 TIMING: 42684500 CPU: 13669.2, 0.00895847/step Wall: 13669.2, 0.00895847/step, 18.2044 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42684500 1881.8196 10349.8240 6853.6664 70.1879 -67270.4021 -1011.4940 0.0000 0.0000 21993.5997 -27132.7986 310.8027 -49126.3983 -26957.6418 310.7338 -616.8006 -589.5898 312001.7658 -2.8257 -3.2423 WRITING COORDINATES TO DCD FILE AT STEP 42685000 WRITING COORDINATES TO RESTART FILE AT STEP 42685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42685000 -808.06 163.42 160.879 163.42 -460.566 3.3224 160.879 3.3224 356.706 GPRESSURE: 42685000 -645.706 153.937 139.298 168.9 -468.899 45.9574 294.507 -10.7494 274.766 PRESSAVG: 42685000 -24.7538 -21.624 78.4581 -21.624 11.7003 70.3829 78.4581 70.3829 3.03429 GPRESSAVG: 42685000 -23.7458 -24.4996 78.0297 -20.8764 9.31552 71.6055 79.8692 70.3538 3.19675 TIMING: 42685000 CPU: 13673.7, 0.00895404/step Wall: 13673.7, 0.00895404/step, 18.1941 hours remaining, 3701.937500 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: 42685000 1902.9684 10407.2457 6771.8752 73.7098 -67584.6335 -775.6838 0.0000 0.0000 21883.0281 -27321.4901 309.2401 -49204.5182 -27155.8325 310.2769 -303.9732 -279.9462 311943.4457 -3.3397 -3.7445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42685000 LDB: ============= START OF LOAD BALANCING ============== 13678.4 LDB: ============== END OF LOAD BALANCING =============== 13678.4 LDB: =============== DONE WITH MIGRATION ================ 13678.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13678.7 LDB: Largest compute 2580 load 0.036563 is 12.1% of average load 0.301350 LDB: Average compute 0.011359 is 3.8% of average load 0.301350 LDB: TIME 13678.7 LOAD: AVG 0.30135 MAX 0.326531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13678.7 LOAD: AVG 0.30135 MAX 0.326531 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13678.7 LOAD: AVG 0.30135 MAX 0.319138 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13678.8 LDB: =============== DONE WITH MIGRATION ================ 13678.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42685500 -380.233 42.8882 171.897 42.8882 -175.085 127.975 171.897 127.975 333.777 GPRESSURE: 42685500 -419.248 221.855 248.483 174.527 -113.746 326.81 136.068 236.082 331.868 PRESSAVG: 42685500 -18.2875 9.37299 101.33 9.37299 5.22307 53.4925 101.33 53.4925 -16.3483 GPRESSAVG: 42685500 -19.9054 11.5006 99.677 6.01763 6.05934 51.5054 101.667 55.4224 -13.6593 TIMING: 42685500 CPU: 13678.2, 0.00908425/step Wall: 13678.2, 0.00908425/step, 18.4574 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42685500 1889.7136 10315.7025 6846.1429 78.2479 -67442.4546 -872.8191 0.0000 0.0000 22136.2993 -27049.1675 312.8192 -49185.4668 -26872.2392 311.2390 -73.8471 -67.0420 312300.2827 -9.8043 -9.1684 PRESSURE: 42686000 135.048 141.278 -126.5 141.278 163.538 -301.193 -126.5 -301.193 -481.837 GPRESSURE: 42686000 55.2251 87.1494 40.6218 137.164 124.37 -337.128 -141.371 -166.684 -421.163 PRESSAVG: 42686000 39.9378 -17.3441 -50.9127 -17.3441 -29.6365 -20.4541 -50.9127 -20.4541 19.1369 GPRESSAVG: 42686000 39.6747 -18.0777 -51.7459 -14.656 -30.0594 -20.1071 -49.6604 -19.7131 18.7907 TIMING: 42686000 CPU: 13682.7, 0.008916/step Wall: 13682.7, 0.008916/step, 18.1143 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42686000 1841.7783 10401.7277 6802.7625 87.2818 -67877.7191 -662.1134 0.0000 0.0000 22045.5345 -27360.7476 311.5366 -49406.2821 -27184.1098 310.4099 -61.0839 -80.5227 310606.5535 9.8127 9.4686 PRESSURE: 42686500 -14.0116 34.9266 -64.8959 34.9266 -97.9823 47.9847 -64.8959 47.9847 -134.866 GPRESSURE: 42686500 65.1488 262.211 -182.91 86.8831 53.1159 2.39091 50.516 -18.5604 -323.81 PRESSAVG: 42686500 24.246 12.5882 22.5334 12.5882 20.5796 76.0101 22.5334 76.0101 9.12108 GPRESSAVG: 42686500 23.8728 12.8382 24.119 12.469 18.8431 78.1324 20.1061 74.4296 7.25193 TIMING: 42686500 CPU: 13687.2, 0.00905852/step Wall: 13687.2, 0.00905852/step, 18.4026 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42686500 1898.9572 10264.5058 6806.2804 86.7130 -67815.6604 -741.2813 0.0000 0.0000 22076.6329 -27423.8524 311.9760 -49500.4853 -27252.8050 310.1539 -82.2865 -68.5152 309354.0698 17.9822 16.6559 LDB: ============= START OF LOAD BALANCING ============== 13692.8 LDB: ============== END OF LOAD BALANCING =============== 13692.8 LDB: =============== DONE WITH MIGRATION ================ 13692.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13693.2 LDB: Largest compute 2940 load 0.037027 is 12.3% of average load 0.300162 LDB: Average compute 0.011367 is 3.8% of average load 0.300162 LDB: TIME 13693.2 LOAD: AVG 0.300162 MAX 0.323285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13693.2 LOAD: AVG 0.300162 MAX 0.323285 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13693.2 LOAD: AVG 0.300162 MAX 0.316723 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13693.2 LDB: =============== DONE WITH MIGRATION ================ 13693.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42687000 378.032 365.771 -45.9706 365.771 -80.373 46.4398 -45.9706 46.4398 -30.1457 GPRESSURE: 42687000 480.358 366.361 -87.5739 91.0848 -307.532 101.509 -58.1279 132.299 87.8812 PRESSAVG: 42687000 73.3747 -38.6335 -37.326 -38.6335 -51.1576 32.5285 -37.326 32.5285 -21.6686 GPRESSAVG: 42687000 72.8613 -40.634 -38.5731 -39.6356 -51.9854 32.1829 -35.8478 35.4655 -21.2151 TIMING: 42687000 CPU: 13691.8, 0.00904026/step Wall: 13691.8, 0.00904026/step, 18.3643 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42687000 1859.7451 10342.1811 6871.9659 78.9730 -67663.5018 -834.6942 0.0000 0.0000 21868.9989 -27476.3320 309.0419 -49345.3309 -27297.6155 308.6856 89.1712 86.9027 309959.4385 0.1828 -0.1131 PRESSURE: 42687500 -173.231 116.738 123.824 116.738 1.12673 463.629 123.824 463.629 855.426 GPRESSURE: 42687500 -75.7015 175.879 230.146 156.47 65.1501 517.81 178.222 347.197 783.162 PRESSAVG: 42687500 65.0494 2.806 45.2682 2.806 -44.5035 27.2316 45.2682 27.2316 34.5895 GPRESSAVG: 42687500 63.0948 2.72464 46.438 3.10725 -43.5656 28.2104 45.9097 24.1065 34.4925 TIMING: 42687500 CPU: 13696.3, 0.00898791/step Wall: 13696.3, 0.00898791/step, 18.2567 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42687500 1912.7277 10410.6431 6820.1580 85.0318 -68008.4859 -507.5373 0.0000 0.0000 22002.4853 -27284.9773 310.9282 -49287.4626 -27111.8778 309.1714 227.7740 257.5368 310098.7719 18.3785 18.0072 PRESSURE: 42688000 473.243 -166.738 -19.6696 -166.738 -490.675 90.9684 -19.6696 90.9684 413.552 GPRESSURE: 42688000 418.61 -242.253 151.791 -39.1515 -400.304 86.9222 4.09712 42.9962 377.496 PRESSAVG: 42688000 13.2088 -4.46201 66.9618 -4.46201 -4.37344 -12.5163 66.9618 -12.5163 -2.49913 GPRESSAVG: 42688000 12.6888 -5.56469 69.0516 -4.63862 -5.59217 -14.0642 65.4293 -10.6156 -0.90605 TIMING: 42688000 CPU: 13700.8, 0.00906387/step Wall: 13700.8, 0.00906387/step, 18.4097 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42688000 1856.7798 10396.1015 6753.7136 84.3965 -67769.9636 -707.2260 0.0000 0.0000 21883.1780 -27503.0203 309.2422 -49386.1983 -27335.9435 310.1094 132.0400 131.9342 310334.3797 2.1121 2.0635 PRESSURE: 42688500 431.538 71.5096 -53.1054 71.5096 527.506 -305.135 -53.1054 -305.135 421.001 GPRESSURE: 42688500 344.257 182.99 129.529 116.143 637.386 -254.499 -150.876 -186.908 522.474 PRESSAVG: 42688500 -7.0302 -7.47502 34.0187 -7.47502 37.4204 -2.21194 34.0187 -2.21194 1.18342 GPRESSAVG: 42688500 -5.15862 -6.82531 31.0526 -9.32632 36.2287 -1.86815 35.2644 -3.35898 1.93478 TIMING: 42688500 CPU: 13705.3, 0.00909653/step Wall: 13705.3, 0.00909653/step, 18.4748 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42688500 1859.7872 10343.0201 6858.9308 69.7091 -68001.0438 -346.8782 0.0000 0.0000 21968.4109 -27248.0638 310.4467 -49216.4747 -27068.8550 310.9772 460.0146 501.3720 309620.1921 10.5245 11.0016 LDB: ============= START OF LOAD BALANCING ============== 13707.3 LDB: ============== END OF LOAD BALANCING =============== 13707.3 LDB: =============== DONE WITH MIGRATION ================ 13707.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13707.6 LDB: Largest compute 93 load 0.038473 is 12.8% of average load 0.301148 LDB: Average compute 0.011370 is 3.8% of average load 0.301148 LDB: TIME 13707.6 LOAD: AVG 0.301148 MAX 0.3304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13707.6 LOAD: AVG 0.301148 MAX 0.3304 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13707.7 LOAD: AVG 0.301148 MAX 0.319032 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13707.7 LDB: =============== DONE WITH MIGRATION ================ 13707.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42689000 -186.332 218.806 40.4654 218.806 41.2161 -506.79 40.4654 -506.79 171.997 GPRESSURE: 42689000 -62.403 138.778 88.8751 95.6495 -39.0718 -336.16 -102.117 -339.245 175.286 PRESSAVG: 42689000 48.0328 17.3165 50.522 17.3165 -32.8017 38.3262 50.522 38.3262 -7.78855 GPRESSAVG: 42689000 47.3565 16.9562 50.8405 17.5921 -33.098 38.2936 49.8265 38.4963 -7.00524 TIMING: 42689000 CPU: 13709.8, 0.00902857/step Wall: 13709.8, 0.00902858/step, 18.3355 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42689000 1859.9246 10232.7769 6874.9470 88.3201 -67951.5026 -559.0499 0.0000 0.0000 21882.8486 -27571.7353 309.2376 -49454.5839 -27406.7240 309.8296 8.9605 24.6039 310368.4056 2.4808 2.4177 PRESSURE: 42689500 373.154 110.141 -382.361 110.141 27.5867 98.1025 -382.361 98.1025 -495.633 GPRESSURE: 42689500 391.324 239.268 -388.531 83.6634 55.1485 231.28 -338.427 146.426 -506.646 PRESSAVG: 42689500 -34.6598 50.7781 -41.3882 50.7781 6.88087 -17.3061 -41.3882 -17.3061 5.86449 GPRESSAVG: 42689500 -33.1505 48.1895 -40.3491 52.1758 6.92958 -16.5742 -42.8452 -19.4711 5.94871 TIMING: 42689500 CPU: 13714.3, 0.00900371/step Wall: 13714.3, 0.00900371/step, 18.2838 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42689500 1876.7850 10383.9495 6870.9016 102.1829 -67875.7452 -640.1043 0.0000 0.0000 21711.6989 -27570.3316 306.8190 -49282.0304 -27401.9630 308.4901 -31.6308 -20.0580 310738.5987 -7.3048 -6.7574 WRITING COORDINATES TO DCD FILE AT STEP 42690000 WRITING COORDINATES TO RESTART FILE AT STEP 42690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42690000 -359.099 277.823 -407.494 277.823 193.259 -84.4577 -407.494 -84.4577 287.466 GPRESSURE: 42690000 -373.394 91.8991 -452.364 272.827 49.0906 -60.5685 -115.928 -186.212 424.387 PRESSAVG: 42690000 -16.5569 -24.9616 58.1609 -24.9616 26.9015 -32.7181 58.1609 -32.7181 19.9245 GPRESSAVG: 42690000 -16.7509 -26.2007 59.6424 -25.5945 26.7448 -32.2636 59.6506 -31.1057 19.5637 TIMING: 42690000 CPU: 13718.8, 0.0089283/step Wall: 13718.8, 0.0089283/step, 18.1294 hours remaining, 3701.937500 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: 42690000 1806.9957 10430.5152 6799.3638 86.1260 -67516.0031 -770.2219 0.0000 0.0000 21856.8735 -27306.3508 308.8705 -49163.2244 -27129.3941 309.2285 40.5417 33.3610 311661.6964 10.0897 9.8525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42690000 LDB: ============= START OF LOAD BALANCING ============== 13721.7 LDB: ============== END OF LOAD BALANCING =============== 13721.7 LDB: =============== DONE WITH MIGRATION ================ 13721.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13722 LDB: Largest compute 2529 load 0.037209 is 12.4% of average load 0.299386 LDB: Average compute 0.011300 is 3.8% of average load 0.299386 LDB: TIME 13722 LOAD: AVG 0.299386 MAX 0.329491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13722 LOAD: AVG 0.299386 MAX 0.329491 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13722 LOAD: AVG 0.299386 MAX 0.31707 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13722 LDB: =============== DONE WITH MIGRATION ================ 13722 Info: useSync: 1 useProxySync: 0 PRESSURE: 42690500 -93.9414 92.4458 -153.535 92.4458 -148.815 57.9858 -153.535 57.9858 125.962 GPRESSURE: 42690500 -51.142 205.78 -222.705 73.7168 -221.92 117.75 -3.77028 342.979 175.284 PRESSAVG: 42690500 -41.6088 -24.1271 64.6544 -24.1271 -52.95 -78.6385 64.6544 -78.6385 23.859 GPRESSAVG: 42690500 -40.9104 -22.1546 65.5226 -22.7506 -53.0073 -78.8244 63.1315 -78.7965 24.1173 TIMING: 42690500 CPU: 13723.3, 0.00902646/step Wall: 13723.3, 0.00902646/step, 18.3275 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42690500 1853.8547 10327.8100 6815.8505 82.6668 -67753.8287 -572.9177 0.0000 0.0000 21838.6659 -27407.8987 308.6132 -49246.5645 -27240.9779 310.1148 -38.9313 -32.5927 312599.2374 -23.5666 -23.2668 PRESSURE: 42691000 519.177 398.764 -57.7718 398.764 -454.757 49.4881 -57.7718 49.4881 -403.077 GPRESSURE: 42691000 278.973 385.261 -205.156 391.501 -115.945 189.259 -158.039 -19.491 -422.255 PRESSAVG: 42691000 34.9554 -65.794 55.3364 -65.794 -27.3203 32.9991 55.3364 32.9991 -42.9387 GPRESSAVG: 42691000 35.9104 -64.4395 55.2908 -67.0748 -26.5262 33.7404 55.5077 32.3909 -44.318 TIMING: 42691000 CPU: 13727.9, 0.00905498/step Wall: 13727.9, 0.00905498/step, 18.3841 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42691000 1844.4184 10317.2499 6841.4135 78.9977 -67796.7893 -552.1333 0.0000 0.0000 22131.2191 -27135.6239 312.7474 -49266.8430 -26957.6888 310.6495 -112.8856 -86.4093 311298.0297 -11.7679 -11.6446 PRESSURE: 42691500 458.383 -175.471 -48.7974 -175.471 470.551 158.341 -48.7974 158.341 628.574 GPRESSURE: 42691500 548.68 70.585 51.7711 -384.021 550.558 33.4182 -54.601 97.5069 484.224 PRESSAVG: 42691500 -13.9661 -41.6327 25.8617 -41.6327 42.7821 12.1619 25.8617 12.1619 -2.2008 GPRESSAVG: 42691500 -13.0186 -39.5195 25.4369 -39.9337 42.6939 9.75214 24.6212 12.287 -2.48495 TIMING: 42691500 CPU: 13732.4, 0.00904007/step Wall: 13732.4, 0.00904007/step, 18.3526 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42691500 1859.8928 10393.9181 6900.4896 82.2496 -67860.2610 -603.9590 0.0000 0.0000 21885.5772 -27342.0926 309.2761 -49227.6698 -27177.5020 311.0200 519.1690 527.8206 310423.8026 8.8717 9.0634 LDB: ============= START OF LOAD BALANCING ============== 13736.1 LDB: ============== END OF LOAD BALANCING =============== 13736.1 LDB: =============== DONE WITH MIGRATION ================ 13736.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13736.5 LDB: Largest compute 93 load 0.038806 is 12.9% of average load 0.300413 LDB: Average compute 0.011345 is 3.8% of average load 0.300413 LDB: TIME 13736.5 LOAD: AVG 0.300413 MAX 0.322354 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13736.5 LOAD: AVG 0.300413 MAX 0.322354 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13736.5 LOAD: AVG 0.300413 MAX 0.31811 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13736.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13736.5 PRESSURE: 42692000 -519.827 -7.34542 -51.5864 -7.34542 -489.594 164.072 -51.5864 164.072 43.1882 GPRESSURE: 42692000 -463.661 18.2004 -177.294 -24.5375 -498.3 143.454 18.1758 229.035 -76.8978 PRESSAVG: 42692000 27.2637 -26.8675 -0.526832 -26.8675 -4.66261 2.92219 -0.526832 2.92219 14.3037 GPRESSAVG: 42692000 28.7094 -29.1201 0.546277 -25.8735 -5.14313 2.27439 1.34349 1.79208 15.0893 TIMING: 42692000 CPU: 13736.9, 0.00897475/step Wall: 13736.9, 0.00897475/step, 18.2187 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42692000 1872.8967 10448.2022 6850.2596 82.3155 -67590.0114 -833.4419 0.0000 0.0000 21772.8842 -27396.8950 307.6836 -49169.7792 -27229.2588 309.8034 -322.0774 -346.2864 311105.0409 12.3016 12.8852 PRESSURE: 42692500 229.12 172.604 -126.339 172.604 -3.58596 69.0822 -126.339 69.0822 -654.947 GPRESSURE: 42692500 241.409 3.80845 -122.168 20.1983 -101.916 -79.1765 -81.2355 229.154 -609.117 PRESSAVG: 42692500 35.8676 29.1966 -8.6283 29.1966 25.1518 37.613 -8.6283 37.613 -19.9165 GPRESSAVG: 42692500 34.1306 31.0836 -10.3047 27.2091 25.1065 36.0509 -9.85887 37.9388 -18.3289 TIMING: 42692500 CPU: 13741.4, 0.0090568/step Wall: 13741.4, 0.0090568/step, 18.384 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42692500 1853.2626 10293.2407 6873.0174 90.4747 -67850.6722 -655.0568 0.0000 0.0000 21883.8245 -27511.9090 309.2514 -49395.7335 -27342.3035 309.2319 -143.1378 -156.5413 310875.8150 13.7010 13.6361 PRESSURE: 42693000 -172.143 -156.451 190.548 -156.451 5.54674 -388.254 190.548 -388.254 300.181 GPRESSURE: 42693000 -59.0022 -151.609 299.328 -244.661 -40.4109 -426.028 -6.00558 -267.331 256.932 PRESSAVG: 42693000 -1.54933 3.93089 -42.1805 3.93089 -40.7145 11.6236 -42.1805 11.6236 19.4211 GPRESSAVG: 42693000 -1.07896 4.20302 -43.3859 4.30385 -41.2847 14.7817 -41.2433 12.7397 18.7426 TIMING: 42693000 CPU: 13745.9, 0.00902392/step Wall: 13745.9, 0.00902392/step, 18.316 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42693000 1881.7557 10406.8182 6860.4673 88.2840 -68109.3947 -575.9281 0.0000 0.0000 21910.9678 -27537.0297 309.6349 -49447.9975 -27363.7972 308.5499 44.5281 52.5062 311014.1245 -7.6142 -7.8737 LDB: ============= START OF LOAD BALANCING ============== 13750.5 LDB: ============== END OF LOAD BALANCING =============== 13750.5 LDB: =============== DONE WITH MIGRATION ================ 13750.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13750.9 LDB: Largest compute 280 load 0.038883 is 12.9% of average load 0.300655 LDB: Average compute 0.011317 is 3.8% of average load 0.300655 LDB: TIME 13750.9 LOAD: AVG 0.300655 MAX 0.326706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13750.9 LOAD: AVG 0.300655 MAX 0.326706 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13750.9 LOAD: AVG 0.300655 MAX 0.318079 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13750.9 LDB: =============== DONE WITH MIGRATION ================ 13750.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42693500 24.7862 311.188 53.4232 311.188 -652.399 38.5968 53.4232 38.5968 -482.539 GPRESSURE: 42693500 33.2623 124.458 36.6952 221.687 -529.669 130.679 90.4753 -105.531 -530.578 PRESSAVG: 42693500 27.5296 4.98754 1.56736 4.98754 -63.5868 27.1115 1.56736 27.1115 -20.3937 GPRESSAVG: 42693500 26.3669 5.52167 1.02443 4.2889 -64.7913 29.0836 1.20538 26.2381 -21.774 TIMING: 42693500 CPU: 13750.4, 0.00898401/step Wall: 13750.4, 0.00898401/step, 18.2338 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42693500 1809.8641 10405.7754 6812.1952 70.8790 -67634.7935 -748.1889 0.0000 0.0000 22077.0534 -27207.2154 311.9820 -49284.2687 -27024.0109 309.9302 -370.0505 -342.3283 311427.7477 -18.8170 -20.0661 PRESSURE: 42694000 293.883 0.825744 -193.269 0.825744 301.784 113.49 -193.269 113.49 989.944 GPRESSURE: 42694000 338.999 -44.0595 -434.501 -34.2482 415.655 59.6912 -174.498 155.733 856.394 PRESSAVG: 42694000 30.8768 -52.7326 2.70062 -52.7326 -16.2754 18.1248 2.70062 18.1248 -4.92034 GPRESSAVG: 42694000 31.6133 -52.1363 3.80383 -50.8475 -16.2118 15.8776 3.95626 17.78 -5.63751 TIMING: 42694000 CPU: 13754.9, 0.00904499/step Wall: 13754.9, 0.00904499/step, 18.3563 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42694000 1838.5376 10517.9188 6823.5223 96.9636 -67960.3676 -635.8409 0.0000 0.0000 22092.9981 -27226.2680 312.2073 -49319.2661 -27047.7484 311.2767 528.5369 537.0159 310229.4607 3.2270 3.2547 PRESSURE: 42694500 779.136 310.319 117.922 310.319 -16.6379 84.4573 117.922 84.4573 172.195 GPRESSURE: 42694500 782.069 270.453 157.082 545.53 -69.6639 127.105 321.358 165.73 256.224 PRESSAVG: 42694500 28.0014 -13.21 16.6886 -13.21 -45.1078 71.8016 16.6886 71.8016 14.0238 GPRESSAVG: 42694500 28.0085 -10.6598 16.8506 -14.4358 -45.1965 70.3225 16.5792 69.7839 13.6386 TIMING: 42694500 CPU: 13759.4, 0.00892406/step Wall: 13759.4, 0.00892406/step, 18.1097 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42694500 1850.8463 10413.1245 6817.4102 77.4755 -67786.5378 -649.4154 0.0000 0.0000 22105.7914 -27171.3052 312.3881 -49277.0966 -26996.7101 310.5678 311.5645 322.8765 310796.2241 -1.0275 -1.1831 LDB: ============= START OF LOAD BALANCING ============== 13764.9 LDB: ============== END OF LOAD BALANCING =============== 13764.9 LDB: =============== DONE WITH MIGRATION ================ 13764.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13765.2 LDB: Largest compute 2521 load 0.038050 is 12.6% of average load 0.301336 LDB: Average compute 0.011390 is 3.8% of average load 0.301336 LDB: TIME 13765.2 LOAD: AVG 0.301336 MAX 0.325634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13765.3 LOAD: AVG 0.301336 MAX 0.325634 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13765.3 LOAD: AVG 0.301336 MAX 0.318105 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13765.3 LDB: =============== DONE WITH MIGRATION ================ 13765.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42695000 WRITING COORDINATES TO RESTART FILE AT STEP 42695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42695000 21.1537 -238.296 21.7553 -238.296 -39.3993 -281.751 21.7553 -281.751 -145.339 GPRESSURE: 42695000 153.314 -104.024 -7.40778 -176.43 -32.6784 -287.629 49.809 -438.554 -199.084 PRESSAVG: 42695000 21.0733 -68.4306 5.7317 -68.4306 -17.7064 11.1701 5.7317 11.1701 -2.99819 GPRESSAVG: 42695000 21.0865 -67.1882 5.08906 -68.8182 -17.1797 11.7897 3.7324 10.7546 -4.01568 TIMING: 42695000 CPU: 13763.9, 0.00896245/step Wall: 13763.9, 0.00896245/step, 18.1863 hours remaining, 3701.937500 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: 42695000 1906.7313 10297.9303 6818.5350 72.0293 -67770.8049 -752.2131 0.0000 0.0000 21705.9862 -27721.8058 306.7383 -49427.7920 -27559.4580 309.1087 -54.5283 -26.1497 311120.9161 0.1229 -0.0363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42695000 PRESSURE: 42695500 441.971 -9.79216 154.455 -9.79216 108.407 195.329 154.455 195.329 323.209 GPRESSURE: 42695500 243.25 -92.1717 40.0097 16.8395 238.851 216.536 245.466 269.728 412.164 PRESSAVG: 42695500 62.0372 -16.9861 -32.8919 -16.9861 -46.3168 -4.90618 -32.8919 -4.90618 -12.7268 GPRESSAVG: 42695500 63.5943 -16.8487 -34.2077 -16.9202 -47.405 -5.61549 -34.0163 -0.898623 -13.5317 TIMING: 42695500 CPU: 13768.3, 0.00888708/step Wall: 13768.3, 0.00888708/step, 18.0321 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42695500 1919.3084 10374.0888 6797.7686 74.9082 -67812.8950 -690.8063 0.0000 0.0000 21583.4043 -27754.2230 305.0060 -49337.6272 -27592.9516 308.9093 291.1957 298.0884 310319.2082 0.9979 0.8859 PRESSURE: 42696000 566.422 221.507 119.265 221.507 138.374 150.093 119.265 150.093 404.715 GPRESSURE: 42696000 579.894 184.715 80.0395 82.7678 174.054 46.3939 266.234 401.136 393.512 PRESSAVG: 42696000 -16.3043 -56.9336 -8.04607 -56.9336 -52.3957 -7.5167 -8.04607 -7.5167 0.105288 GPRESSAVG: 42696000 -17.091 -53.4492 -8.57966 -57.993 -49.5434 -7.2245 -6.37234 -6.70937 -0.711126 TIMING: 42696000 CPU: 13772.7, 0.00888392/step Wall: 13772.7, 0.00888392/step, 18.0245 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42696000 1804.9481 10308.4132 6815.2413 81.3901 -67837.8776 -782.6683 0.0000 0.0000 21939.9624 -27670.5909 310.0447 -49610.5533 -27493.4812 307.6229 369.8371 382.4863 310053.1719 -22.8649 -22.4485 PRESSURE: 42696500 262.594 -83.2206 -133.319 -83.2206 -883.694 -114.628 -133.319 -114.628 -244.3 GPRESSURE: 42696500 242.925 -239.847 -29.2097 -21.6004 -704.332 9.04918 10.4054 46.3633 -350.877 PRESSAVG: 42696500 8.1791 -6.59128 3.04506 -6.59128 -7.46294 -53.313 3.04506 -53.313 0.205796 GPRESSAVG: 42696500 9.84061 -7.94874 4.66774 -5.74396 -7.74628 -52.7841 4.514 -51.6877 0.840075 TIMING: 42696500 CPU: 13777.2, 0.00886942/step Wall: 13777.2, 0.00886941/step, 17.9938 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42696500 1926.4514 10392.5590 6830.0271 103.9641 -68016.9454 -588.5751 0.0000 0.0000 21654.6022 -27697.9167 306.0121 -49352.5189 -27535.7249 308.5127 -288.4665 -270.7616 310506.1849 0.3073 0.9781 LDB: ============= START OF LOAD BALANCING ============== 13779.1 LDB: ============== END OF LOAD BALANCING =============== 13779.1 LDB: =============== DONE WITH MIGRATION ================ 13779.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13779.5 LDB: Largest compute 280 load 0.037836 is 12.5% of average load 0.303262 LDB: Average compute 0.011401 is 3.8% of average load 0.303262 LDB: TIME 13779.5 LOAD: AVG 0.303262 MAX 0.32862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13779.5 LOAD: AVG 0.303262 MAX 0.32862 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13779.5 LOAD: AVG 0.303262 MAX 0.320989 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13779.5 LDB: =============== DONE WITH MIGRATION ================ 13779.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42697000 668.782 -36.2157 433.15 -36.2157 492.045 -237.391 433.15 -237.391 360.231 GPRESSURE: 42697000 708.565 -55.5747 219.53 -202.061 522.202 -73.8338 524.679 -216.758 288.203 PRESSAVG: 42697000 -17.3322 2.09039 -31.8172 2.09039 15.299 30.4691 -31.8172 30.4691 -17.3177 GPRESSAVG: 42697000 -17.8814 0.867313 -30.6201 2.59316 16.9863 30.7479 -33.7229 31.1364 -17.0606 TIMING: 42697000 CPU: 13781.7, 0.00894931/step Wall: 13781.7, 0.00894932/step, 18.1547 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42697000 1833.9087 10327.7534 6846.0985 87.2297 -67782.7255 -651.2583 0.0000 0.0000 21819.5315 -27519.4621 308.3428 -49338.9936 -27343.2107 308.8101 507.0192 506.3232 310808.3471 -6.4503 -5.9853 PRESSURE: 42697500 -26.2161 -310.05 -80.2486 -310.05 -147.114 175.728 -80.2486 175.728 159.085 GPRESSURE: 42697500 -3.23662 -287.123 -44.7757 -182.122 -160.324 153.253 -178.14 280.623 150.144 PRESSAVG: 42697500 -16.5633 -9.74531 -41.7599 -9.74531 20.4515 -7.57027 -41.7599 -7.57027 -15.7284 GPRESSAVG: 42697500 -16.9729 -10.8234 -42.3302 -7.97041 17.3578 -7.97434 -38.6735 -9.50131 -14.5953 TIMING: 42697500 CPU: 13786.1, 0.00887229/step Wall: 13786.1, 0.00887229/step, 17.9972 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42697500 1910.5988 10257.5984 6838.7970 72.3957 -67495.7812 -787.6854 0.0000 0.0000 21785.0492 -27419.0276 307.8555 -49204.0768 -27251.1262 309.2912 -4.7484 -4.4723 310681.4307 -3.9467 -4.7368 PRESSURE: 42698000 -217.229 117.326 190.239 117.326 -509.784 -540.186 190.239 -540.186 112.513 GPRESSURE: 42698000 -214.618 148.493 163.493 4.47648 -560.876 -457.386 61.9001 -425.543 264.4 PRESSAVG: 42698000 38.3417 21.5308 47.7112 21.5308 -7.86055 30.6181 47.7112 30.6182 -0.582298 GPRESSAVG: 42698000 37.3727 22.8335 47.6511 21.2038 -8.15443 30.4489 46.448 35.2247 -0.453407 TIMING: 42698000 CPU: 13790.5, 0.00891242/step Wall: 13790.5, 0.00891242/step, 18.0774 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42698000 1889.4686 10213.7305 6815.7160 89.1528 -68174.9820 -296.8232 0.0000 0.0000 22019.8108 -27443.9264 311.1731 -49463.7372 -27266.9622 309.1345 -204.8335 -170.3647 310727.1675 9.9663 9.5883 LDB: ============= START OF LOAD BALANCING ============== 13793.4 LDB: ============== END OF LOAD BALANCING =============== 13793.4 LDB: =============== DONE WITH MIGRATION ================ 13793.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13793.8 LDB: Largest compute 118 load 0.036906 is 12.3% of average load 0.301124 LDB: Average compute 0.011363 is 3.8% of average load 0.301124 LDB: TIME 13793.8 LOAD: AVG 0.301124 MAX 0.323164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13793.8 LOAD: AVG 0.301124 MAX 0.323164 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13793.8 LOAD: AVG 0.301124 MAX 0.318581 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13793.8 LDB: =============== DONE WITH MIGRATION ================ 13793.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42698500 391.853 261.852 -187.575 261.852 -190.528 4.10298 -187.575 4.10298 197.422 GPRESSURE: 42698500 486.984 236.452 -274.751 225.311 -69.6266 -23.7478 -237.215 111.884 -20.1815 PRESSAVG: 42698500 30.9516 -20.4932 22.6876 -20.4932 -48.4029 -41.4051 22.6876 -41.4051 -4.43043 GPRESSAVG: 42698500 32.0661 -19.3704 23.5482 -22.0639 -47.9901 -39.8344 24.158 -42.7302 -5.92989 TIMING: 42698500 CPU: 13795, 0.00897015/step Wall: 13795, 0.00897015/step, 18.1932 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42698500 1816.3513 10331.9319 6858.3053 88.4149 -67912.1904 -497.1008 0.0000 0.0000 21994.2660 -27320.0217 310.8121 -49314.2878 -27136.0184 309.7001 132.9154 132.3920 311253.3863 -7.2939 -7.2846 PRESSURE: 42699000 513.092 449.661 190.57 449.661 435.463 203.441 190.57 203.441 118.303 GPRESSURE: 42699000 545.686 261.296 136.213 505.814 473.259 381.653 239.001 254.847 134.133 PRESSAVG: 42699000 54.9944 25.5432 -1.77643 25.5432 -39.201 -31.9545 -1.77643 -31.9545 -6.07609 GPRESSAVG: 42699000 53.4818 24.7891 -2.37625 25.9463 -39.6951 -32.3832 -1.28552 -31.1086 -4.79002 TIMING: 42699000 CPU: 13799.5, 0.0089207/step Wall: 13799.5, 0.0089207/step, 18.0917 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42699000 1891.2725 10345.7789 6897.8784 79.9254 -67688.5569 -581.0926 0.0000 0.0000 21843.1565 -27211.6377 308.6767 -49054.7942 -27045.7916 310.2608 355.6192 384.3594 310023.9285 3.2391 2.9989 PRESSURE: 42699500 63.6449 -275.745 225.819 -275.745 51.8558 -364.35 225.819 -364.35 96.8272 GPRESSURE: 42699500 102.327 -199.967 247.675 -268.561 14.5134 -408.55 192.581 -218.685 136.582 PRESSAVG: 42699500 0.446399 -15.24 2.92843 -15.24 -35.0667 40.1647 2.92843 40.1647 24.5455 GPRESSAVG: 42699500 1.0763 -14.9175 4.24187 -18.2002 -37.8269 40.2743 4.11478 40.791 24.8242 TIMING: 42699500 CPU: 13804, 0.00895238/step Wall: 13804, 0.00895238/step, 18.1547 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42699500 1859.6816 10246.0405 6844.6217 73.9627 -67468.1860 -661.3741 0.0000 0.0000 21877.9837 -27227.2699 309.1688 -49105.2536 -27058.3682 310.0791 70.7760 84.4741 310539.6369 -3.3583 -3.9755 LDB: ============= START OF LOAD BALANCING ============== 13807.7 LDB: ============== END OF LOAD BALANCING =============== 13807.7 LDB: =============== DONE WITH MIGRATION ================ 13807.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13808.1 LDB: Largest compute 2501 load 0.038468 is 12.8% of average load 0.300925 LDB: Average compute 0.011366 is 3.8% of average load 0.300925 LDB: TIME 13808.1 LOAD: AVG 0.300925 MAX 0.330667 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13808.1 LOAD: AVG 0.300925 MAX 0.330667 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13808.1 LOAD: AVG 0.300925 MAX 0.318521 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13808.1 LDB: =============== DONE WITH MIGRATION ================ 13808.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42700000 -262.396 -254.489 -157.278 -254.489 -602.786 -13.2198 -157.278 -13.2198 -346.953 GPRESSURE: 42700000 -273.235 -294.118 -194.968 -217.127 -415.261 -73.8509 -290.365 -163.814 -428.091 PRESSAVG: 42700000 -24.6765 9.33596 -12.7253 9.33596 52.4831 15.1734 -12.7253 15.1734 4.23823 GPRESSAVG: 42700000 -24.9388 8.78012 -12.4231 11.1324 54.002 16.485 -13.6617 15.8441 3.66833 TIMING: 42700000 CPU: 13808.5, 0.00898042/step Wall: 13808.5, 0.00898042/step, 18.2103 hours remaining, 3701.937500 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: 42700000 1852.2650 10372.0818 6853.1699 79.3717 -67812.6594 -753.5991 0.0000 0.0000 21981.4642 -27427.9059 310.6312 -49409.3701 -27253.1945 309.7946 -404.0451 -372.1958 309624.3378 10.6816 10.9105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42700000 WRITING COORDINATES TO DCD FILE AT STEP 42700000 WRITING COORDINATES TO RESTART FILE AT STEP 42700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42700500 225.591 152.697 386.603 152.697 -34.3765 68.7714 386.603 68.7714 -94.4454 GPRESSURE: 42700500 259.727 115.575 216.761 286.929 -67.8686 173.811 330.016 164.331 -73.5603 PRESSAVG: 42700500 44.9184 7.17741 13.706 7.17741 -59.5195 -45.5449 13.706 -45.5449 16.7274 GPRESSAVG: 42700500 45.6372 6.48026 13.7523 7.5473 -60.1013 -45.5682 12.9943 -46.7789 14.6861 TIMING: 42700500 CPU: 13812.9, 0.0089744/step Wall: 13812.9, 0.0089744/step, 18.1968 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42700500 1849.9735 10326.8801 6868.4926 85.2330 -67554.4140 -777.3274 0.0000 0.0000 21880.2124 -27320.9498 309.2003 -49201.1622 -27143.9138 309.5857 32.2564 39.4328 309913.0959 0.7087 0.0740 PRESSURE: 42701000 -20.7893 -314.839 135.873 -314.839 404.079 -257.541 135.873 -257.541 18.0038 GPRESSURE: 42701000 24.0955 -218.82 -29.3012 -66.1702 306.874 -250.726 231.087 -80.4221 108.02 PRESSAVG: 42701000 57.4751 -46.7243 10.9943 -46.7243 -72.3297 -24.7127 10.9943 -24.7127 3.76048 GPRESSAVG: 42701000 57.0824 -48.0269 12.6422 -48.6681 -72.6195 -24.6787 10.4491 -23.8173 3.06683 TIMING: 42701000 CPU: 13817.4, 0.0089521/step Wall: 13817.4, 0.0089521/step, 18.1504 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42701000 1862.9337 10374.0583 6892.4832 84.1381 -67858.2834 -621.0560 0.0000 0.0000 21707.7634 -27557.9626 306.7634 -49265.7260 -27394.7352 309.2876 133.7644 146.3297 310026.4622 -3.6980 -4.1568 LDB: ============= START OF LOAD BALANCING ============== 13822 LDB: ============== END OF LOAD BALANCING =============== 13822 LDB: =============== DONE WITH MIGRATION ================ 13822 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13822.4 LDB: Largest compute 2521 load 0.037209 is 12.3% of average load 0.302364 LDB: Average compute 0.011380 is 3.8% of average load 0.302364 LDB: TIME 13822.4 LOAD: AVG 0.302364 MAX 0.32401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13822.4 LOAD: AVG 0.302364 MAX 0.32401 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13822.4 LOAD: AVG 0.302364 MAX 0.31949 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13822.4 LDB: =============== DONE WITH MIGRATION ================ 13822.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42701500 -1097.85 -188.361 -185.314 -188.361 -43.7933 5.17087 -185.314 5.17087 -530.088 GPRESSURE: 42701500 -908.025 -112.926 -232.649 -230.622 -6.94981 83.1798 -146.968 57.3636 -656.367 PRESSAVG: 42701500 29.6213 -59.4036 10.6846 -59.4036 -25.8418 -47.7418 10.6846 -47.7418 -0.666081 GPRESSAVG: 42701500 30.5232 -61.5023 11.0479 -59.2137 -25.6175 -48.6993 11.2856 -48.4191 -1.84547 TIMING: 42701500 CPU: 13821.9, 0.0089314/step Wall: 13821.9, 0.0089314/step, 18.1072 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42701500 1869.1694 10312.6021 6904.1026 85.1701 -67822.0114 -776.0551 0.0000 0.0000 21974.3482 -27452.6742 310.5306 -49427.0224 -27284.2128 308.7793 -557.2433 -523.7804 311093.7941 1.0378 1.0201 PRESSURE: 42702000 434.778 -118.654 -427.077 -118.654 300.004 -312.934 -427.077 -312.934 -222.615 GPRESSURE: 42702000 324.114 -181.947 -275.861 85.3816 396.371 -276.555 -346.446 -302.626 -138.509 PRESSAVG: 42702000 1.6424 -67.4804 44.8804 -67.4804 0.793052 10.3231 44.8804 10.3231 -8.12285 GPRESSAVG: 42702000 1.8685 -65.939 45.6255 -67.9412 1.87193 11.7581 42.7912 10.427 -7.26042 TIMING: 42702000 CPU: 13826.3, 0.00886414/step Wall: 13826.3, 0.00886414/step, 17.9696 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42702000 1850.6011 10221.5344 6905.1014 94.1609 -67770.8823 -540.3643 0.0000 0.0000 22101.8995 -27137.9492 312.3331 -49239.8487 -26966.0677 310.8891 170.7224 193.9921 310145.4068 -1.8958 -1.1733 PRESSURE: 42702500 703.408 129.001 13.6255 129.001 562.393 414.548 13.6255 414.548 -457.566 GPRESSURE: 42702500 746.074 185.339 24.2812 10.2797 335.561 386.762 -17.8378 314.54 -272.295 PRESSAVG: 42702500 -27.2637 -44.2921 -9.62118 -44.2921 -15.7204 -18.1602 -9.62118 -18.1602 27.1164 GPRESSAVG: 42702500 -27.2645 -44.1069 -9.46764 -46.7395 -14.7006 -18.5047 -11.1838 -18.0646 25.5948 TIMING: 42702500 CPU: 13830.8, 0.00889006/step Wall: 13830.8, 0.00889006/step, 18.0209 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42702500 1850.7513 10423.9611 6907.9743 94.1154 -67889.4788 -387.0086 0.0000 0.0000 22008.9549 -26990.7305 311.0197 -48999.6854 -26817.6561 311.5885 269.4118 269.7800 310715.0421 -5.2892 -5.4568 LDB: ============= START OF LOAD BALANCING ============== 13836.3 LDB: ============== END OF LOAD BALANCING =============== 13836.3 LDB: =============== DONE WITH MIGRATION ================ 13836.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13836.6 LDB: Largest compute 104 load 0.039328 is 13.1% of average load 0.300040 LDB: Average compute 0.011301 is 3.8% of average load 0.300040 LDB: TIME 13836.6 LOAD: AVG 0.30004 MAX 0.323539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13836.6 LOAD: AVG 0.30004 MAX 0.323539 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13836.6 LOAD: AVG 0.30004 MAX 0.317723 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13836.6 LDB: =============== DONE WITH MIGRATION ================ 13836.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42703000 1073.59 -36.2699 373.069 -36.2699 629.119 483.1 373.069 483.1 385.305 GPRESSURE: 42703000 1076.43 -80.5529 128.253 -0.772718 649.748 259.53 494.871 601.311 445.419 PRESSAVG: 42703000 43.6255 -23.1537 -10.4636 -23.1537 -1.68131 3.6346 -10.4636 3.6346 -2.27539 GPRESSAVG: 42703000 43.5219 -21.8241 -11.386 -24.4177 -1.65738 3.03838 -9.58752 4.67084 -0.927253 TIMING: 42703000 CPU: 13835.2, 0.00894415/step Wall: 13835.2, 0.00894415/step, 18.1293 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42703000 1854.3503 10460.1224 6854.1150 82.3356 -68260.3269 -202.8880 0.0000 0.0000 22233.6067 -26978.6850 314.1943 -49212.2917 -26809.5654 311.7405 696.0037 723.8666 310370.9327 13.2229 13.6458 PRESSURE: 42703500 -99.2693 -278.595 56.0916 -278.595 -111.104 -332.393 56.0916 -332.393 -214.355 GPRESSURE: 42703500 145.877 -248.344 173.778 59.5148 -335.652 -164.563 79.4866 -188.614 -162.575 PRESSAVG: 42703500 109.016 -53.0402 4.68999 -53.0402 -33.5211 -100.69 4.68999 -100.69 -31.5913 GPRESSAVG: 42703500 107.879 -53.9873 4.46813 -50.7367 -34.5233 -101.29 3.15646 -100.435 -31.7732 TIMING: 42703500 CPU: 13839.7, 0.00890408/step Wall: 13839.7, 0.00890408/step, 18.0468 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42703500 1895.9017 10358.3104 6900.3563 83.8115 -68164.2774 -370.9440 0.0000 0.0000 22019.8413 -27277.0001 311.1735 -49296.8415 -27108.9148 311.3491 -141.5759 -117.4501 309896.3904 14.6347 13.8609 PRESSURE: 42704000 656.308 -141.617 -154.864 -141.617 104.384 146.724 -154.864 146.724 135.75 GPRESSURE: 42704000 710.642 24.6834 -57.6779 -142.736 70.4613 79.963 87.1694 46.8727 148.123 PRESSAVG: 42704000 -9.4779 -55.2473 33.1213 -55.2473 22.2142 -68.6564 33.1213 -68.6564 16.0654 GPRESSAVG: 42704000 -8.07538 -54.1548 34.5919 -56.8822 21.0293 -68.3144 31.7574 -68.5739 17.3983 TIMING: 42704000 CPU: 13844.2, 0.00893874/step Wall: 13844.2, 0.00893874/step, 18.1158 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42704000 1825.8729 10335.5654 6871.0304 76.6641 -68016.8319 -592.9001 0.0000 0.0000 22125.2891 -27375.3101 312.6636 -49500.5992 -27203.5489 310.2022 298.8139 309.7422 310525.6873 9.6006 10.1174 PRESSURE: 42704500 279.615 -227.181 74.6895 -227.181 127.471 -107.785 74.6895 -107.785 136.68 GPRESSURE: 42704500 253.919 -73.7699 184.437 -253.729 155.984 -223.845 209.715 -223.327 235.581 PRESSAVG: 42704500 17.0657 -34.2175 37.2598 -34.2175 -35.3564 0.622565 37.2598 0.622565 12.1571 GPRESSAVG: 42704500 15.7282 -34.5858 38.1349 -33.1296 -33.5859 -1.58363 39.1524 1.62233 13.5637 TIMING: 42704500 CPU: 13848.6, 0.00890126/step Wall: 13848.6, 0.00890126/step, 18.0386 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42704500 1871.3174 10356.5556 6847.4022 80.9460 -67894.0921 -558.0666 0.0000 0.0000 21943.5647 -27352.3728 310.0956 -49295.9375 -27178.0259 310.2426 181.2553 215.1615 309366.0767 -2.0446 -1.4313 LDB: ============= START OF LOAD BALANCING ============== 13850.6 LDB: ============== END OF LOAD BALANCING =============== 13850.6 LDB: =============== DONE WITH MIGRATION ================ 13850.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13850.9 LDB: Largest compute 2505 load 0.036441 is 12.1% of average load 0.300429 LDB: Average compute 0.011389 is 3.8% of average load 0.300429 LDB: TIME 13850.9 LOAD: AVG 0.300429 MAX 0.329981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13850.9 LOAD: AVG 0.300429 MAX 0.329981 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13850.9 LOAD: AVG 0.300429 MAX 0.317484 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13850.9 LDB: =============== DONE WITH MIGRATION ================ 13850.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42705000 WRITING COORDINATES TO RESTART FILE AT STEP 42705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42705000 347.275 59.5526 127.942 59.5526 685.692 -122.929 127.942 -122.929 165.088 GPRESSURE: 42705000 321.464 124.15 256.018 126.533 708.608 -29.4103 412.656 -234.633 240.43 PRESSAVG: 42705000 79.4515 -34.8244 44.6437 -34.8244 -59.6541 -49.7757 44.6437 -49.7757 -48.6948 GPRESSAVG: 42705000 80.2935 -35.0438 42.5258 -36.4826 -59.3029 -46.4469 47.3246 -51.0789 -49.2128 TIMING: 42705000 CPU: 13853.1, 0.00897999/step Wall: 13853.1, 0.00897999/step, 18.197 hours remaining, 3701.937500 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: 42705000 1860.5243 10327.5280 6783.0526 83.6644 -67803.7734 -706.2640 0.0000 0.0000 21956.8121 -27498.4559 310.2828 -49455.2681 -27332.7089 309.7215 399.3515 423.5007 310321.3057 -9.6325 -9.4074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42705000 PRESSURE: 42705500 37.6557 -273.399 150.353 -273.399 -435.834 -79.9117 150.353 -79.9117 -17.9072 GPRESSURE: 42705500 11.3722 -42.4566 161.117 -257.162 -446.28 81.9732 205.96 -244.122 17.9445 PRESSAVG: 42705500 96.8421 -29.126 41.1785 -29.126 -105.535 -2.5526 41.1785 -2.5526 -17.4808 GPRESSAVG: 42705500 97.3958 -30.3086 42.9511 -27.8236 -105.21 -1.64595 41.6021 -3.51146 -18.7426 TIMING: 42705500 CPU: 13857.5, 0.00890103/step Wall: 13857.5, 0.00890103/step, 18.0357 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42705500 1855.1436 10367.4675 6811.7253 69.6914 -67782.5389 -567.7382 0.0000 0.0000 21834.0430 -27412.2063 308.5479 -49246.2493 -27233.2658 310.2317 -138.6952 -138.9876 312398.8271 -8.7246 -8.8524 PRESSURE: 42706000 -484.497 -179.019 -40.8078 -179.019 -403.521 289.269 -40.8078 289.269 -396.047 GPRESSURE: 42706000 -573.118 -220.311 -54.1744 -80.4436 -271.649 249.055 60.7742 128.738 -386.275 PRESSAVG: 42706000 62.9705 -32.598 30.0805 -32.598 -85.1514 -4.36802 30.0805 -4.36802 1.23995 GPRESSAVG: 42706000 64.4322 -34.4079 30.3826 -31.4502 -85.2931 -5.49221 30.4493 -5.31501 1.00824 TIMING: 42706000 CPU: 13862, 0.00897587/step Wall: 13862, 0.00897588/step, 18.1861 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42706000 1863.1447 10249.6022 6848.0201 87.4986 -67673.6543 -722.8440 0.0000 0.0000 21825.7576 -27522.4750 308.4308 -49348.2326 -27357.3109 308.9026 -428.0215 -410.3471 311451.0361 -6.9803 -6.6176 LDB: ============= START OF LOAD BALANCING ============== 13864.9 LDB: ============== END OF LOAD BALANCING =============== 13864.9 LDB: =============== DONE WITH MIGRATION ================ 13864.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13865.2 LDB: Largest compute 2505 load 0.037441 is 12.5% of average load 0.300536 LDB: Average compute 0.011348 is 3.8% of average load 0.300536 LDB: TIME 13865.2 LOAD: AVG 0.300536 MAX 0.330925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13865.2 LOAD: AVG 0.300536 MAX 0.330925 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13865.2 LOAD: AVG 0.300536 MAX 0.317856 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13865.2 LDB: =============== DONE WITH MIGRATION ================ 13865.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42706500 91.1061 -16.9023 85.4134 -16.9023 414.212 -149.712 85.4134 -149.712 239.107 GPRESSURE: 42706500 138.541 -144.987 220.888 -70.3847 394.586 32.654 -53.9083 -218.449 203.76 PRESSAVG: 42706500 44.4812 -9.06303 20.3109 -9.06303 -16.5775 37.1367 20.3109 37.1367 28.8056 GPRESSAVG: 42706500 41.7218 -10.4319 19.79 -10.0537 -17.1248 36.6678 23.3039 37.5525 29.1429 TIMING: 42706500 CPU: 13866.5, 0.00896203/step Wall: 13866.5, 0.00896203/step, 18.1568 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42706500 1822.7892 10455.2628 6826.6680 93.3386 -67884.4390 -609.3978 0.0000 0.0000 21879.7647 -27416.0136 309.1940 -49295.7783 -27249.7546 309.8841 248.1417 245.6288 311307.2052 18.9031 17.9133 PRESSURE: 42707000 743.91 110.809 -249.441 110.809 81.9779 -38.3583 -249.441 -38.3583 139.112 GPRESSURE: 42707000 718.341 112.62 -376.454 -107.211 84.217 -117.436 -64.4247 -265.668 282.226 PRESSAVG: 42707000 57.928 7.02579 23.1043 7.02579 -62.1534 53.8717 23.1043 53.8717 18.5194 GPRESSAVG: 42707000 55.6978 5.75779 23.4822 5.14292 -63.15 54.0019 21.3585 53.1039 18.9624 TIMING: 42707000 CPU: 13871, 0.00894844/step Wall: 13871, 0.00894844/step, 18.128 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42707000 1844.3578 10404.4473 6873.1545 84.6841 -67973.3909 -533.2902 0.0000 0.0000 22071.2274 -27228.8101 311.8997 -49300.0376 -27063.5838 309.9037 321.6667 361.5949 310251.9634 4.7647 3.8367 PRESSURE: 42707500 204.397 -193.604 -237.981 -193.604 -716.053 179.829 -237.981 179.829 -76.3742 GPRESSURE: 42707500 229.272 -238.722 -193.373 -267.831 -692.313 96.9344 -57.6642 127.931 -34.6554 PRESSAVG: 42707500 76.9322 -71.5641 -25.5847 -71.5641 -43.4729 -18.7671 -25.5847 -18.7671 -23.6539 GPRESSAVG: 42707500 75.9356 -71.5937 -26.0482 -71.4947 -44.2924 -20.6922 -24.6284 -15.8656 -22.8553 TIMING: 42707500 CPU: 13875.4, 0.0088692/step Wall: 13875.4, 0.0088692/step, 17.9663 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42707500 1838.6589 10434.8439 6892.4323 71.5612 -67801.4264 -455.7210 0.0000 0.0000 21796.7473 -27222.9037 308.0208 -49019.6511 -27048.7227 309.4570 -196.0100 -165.8990 313242.8508 3.2685 2.9293 LDB: ============= START OF LOAD BALANCING ============== 13879.1 LDB: ============== END OF LOAD BALANCING =============== 13879.1 LDB: =============== DONE WITH MIGRATION ================ 13879.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13879.5 LDB: Largest compute 2485 load 0.037356 is 12.4% of average load 0.300823 LDB: Average compute 0.011314 is 3.8% of average load 0.300823 LDB: TIME 13879.5 LOAD: AVG 0.300823 MAX 0.338428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13879.5 LOAD: AVG 0.300823 MAX 0.338428 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13879.5 LOAD: AVG 0.300823 MAX 0.318217 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13879.5 LDB: =============== DONE WITH MIGRATION ================ 13879.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42708000 229.325 -97.3678 -292.821 -97.3678 130.82 160.32 -292.821 160.32 262.468 GPRESSURE: 42708000 180.188 -121.703 -265.013 -257.341 67.2493 148.732 -572.889 41.4949 317.262 PRESSAVG: 42708000 6.5225 -64.9845 -100.388 -64.9845 -24.1988 -48.3646 -100.388 -48.3646 11.2952 GPRESSAVG: 42708000 5.72111 -64.519 -99.5831 -67.1503 -23.1353 -48.253 -100.437 -50.8684 10.4508 TIMING: 42708000 CPU: 13879.8, 0.00884447/step Wall: 13879.8, 0.00884447/step, 17.915 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42708000 1804.6693 10277.3675 6858.2849 89.6266 -67745.4774 -615.6933 0.0000 0.0000 21889.8598 -27441.3627 309.3367 -49331.2225 -27270.3725 309.6814 207.5376 188.2332 312374.5484 -2.1270 -2.3211 PRESSURE: 42708500 168.212 -142.023 -97.6139 -142.023 750.297 119.275 -97.6139 119.275 -289.876 GPRESSURE: 42708500 306.348 -59.7836 -53.192 -172.058 660.575 -25.5314 -168.188 198.337 -359.619 PRESSAVG: 42708500 -25.5201 -45.044 -43.306 -45.044 68.8121 13.8153 -43.306 13.8153 25.304 GPRESSAVG: 42708500 -24.8678 -46.1044 -43.4047 -45.242 69.0744 15.4495 -40.3283 15.0916 24.3368 TIMING: 42708500 CPU: 13884.3, 0.00888457/step Wall: 13884.3, 0.00888457/step, 17.995 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42708500 1879.3264 10282.9023 6865.2095 82.5383 -67994.8171 -523.2622 0.0000 0.0000 21997.3576 -27410.7452 310.8558 -49408.1027 -27236.0379 308.9913 209.5443 202.4347 311756.2082 22.8654 22.8478 PRESSURE: 42709000 -550.409 104.954 -226.488 104.954 -488.55 -140.595 -226.488 -140.595 -145.465 GPRESSURE: 42709000 -494.649 -71.1859 -102.098 215.848 -462.198 -40.5386 -249.643 -125.559 -223.956 PRESSAVG: 42709000 -16.5876 -59.0715 -37.4537 -59.0715 -11.4774 10.397 -37.4537 10.397 16.3898 GPRESSAVG: 42709000 -14.3283 -59.9194 -36.3893 -57.3756 -9.80846 9.46813 -37.6204 11.2437 16.377 TIMING: 42709000 CPU: 13888.7, 0.00888444/step Wall: 13888.7, 0.00888444/step, 17.9935 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42709000 1900.8468 10264.3527 6878.7535 92.9541 -67496.2590 -854.3557 0.0000 0.0000 21984.5310 -27229.1766 310.6745 -49213.7076 -27056.3304 309.3814 -394.8081 -393.6011 311792.4237 -3.8917 -2.5866 LDB: ============= START OF LOAD BALANCING ============== 13893.3 LDB: ============== END OF LOAD BALANCING =============== 13893.3 LDB: =============== DONE WITH MIGRATION ================ 13893.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13893.7 LDB: Largest compute 2529 load 0.036392 is 12.1% of average load 0.300037 LDB: Average compute 0.011297 is 3.8% of average load 0.300037 LDB: TIME 13893.7 LOAD: AVG 0.300037 MAX 0.322017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13893.7 LOAD: AVG 0.300037 MAX 0.322017 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13893.7 LOAD: AVG 0.300037 MAX 0.317996 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13893.7 LDB: =============== DONE WITH MIGRATION ================ 13893.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42709500 107.625 -377.58 -605.061 -377.58 563.936 -192.045 -605.061 -192.045 884.245 GPRESSURE: 42709500 152.671 16.67 -611.762 -128.31 679.346 -75.1462 -333.476 -199.551 767.618 PRESSAVG: 42709500 -52.966 44.7392 -93.0629 44.7392 5.20594 -30.9723 -93.0629 -30.9723 7.0781 GPRESSAVG: 42709500 -51.1498 44.881 -93.1183 45.8021 4.91685 -30.093 -93.7789 -29.6094 6.2877 TIMING: 42709500 CPU: 13893.2, 0.00892132/step Wall: 13893.2, 0.00892132/step, 18.0669 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42709500 1903.1752 10392.7821 6830.2114 106.4613 -67998.8907 -417.4111 0.0000 0.0000 21875.3367 -27308.3352 309.1314 -49183.6719 -27132.5846 311.2493 518.6020 533.2116 310447.8000 -13.5607 -13.3151 WRITING COORDINATES TO DCD FILE AT STEP 42710000 WRITING COORDINATES TO RESTART FILE AT STEP 42710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42710000 -149.528 -40.2106 232.154 -40.2106 -193.727 63.1242 232.154 63.1242 -125.175 GPRESSURE: 42710000 -30.1718 -108.084 9.29695 -173.911 -173.651 21.3638 342.763 105.128 -149.878 PRESSAVG: 42710000 -28.8544 32.1492 -77.5443 32.1492 13.8248 -0.615144 -77.5443 -0.615144 -17.9277 GPRESSAVG: 42710000 -29.2531 32.9903 -79.7804 32.3222 14.0803 0.805719 -74.5026 0.337959 -17.041 TIMING: 42710000 CPU: 13897.6, 0.00890375/step Wall: 13897.6, 0.00890375/step, 18.0301 hours remaining, 3701.937500 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: 42710000 1821.0922 10321.2923 6831.9997 72.1386 -67934.5823 -594.4154 0.0000 0.0000 22099.5919 -27382.8829 312.3005 -49482.4748 -27216.6999 309.7851 -156.1431 -117.9005 311610.8243 -10.9858 -10.7380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42710000 PRESSURE: 42710500 21.0088 263.087 379.491 263.087 121.93 609.471 379.491 609.471 -86.3292 GPRESSURE: 42710500 4.79851 245.704 288.564 193.41 175.807 583.513 352.561 420.797 -58.74 PRESSAVG: 42710500 -13.9527 14.4174 21.5739 14.4174 16.2885 11.4328 21.5739 11.4328 17.5531 GPRESSAVG: 42710500 -11.2886 14.7381 21.3617 13.5004 16.501 10.9377 22.9248 12.3104 19.1729 TIMING: 42710500 CPU: 13902.1, 0.00897889/step Wall: 13902.1, 0.00897889/step, 18.181 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42710500 1835.8826 10505.5179 6910.1922 92.4410 -67773.9866 -638.8885 0.0000 0.0000 21941.2185 -27127.6230 310.0624 -49068.8414 -26964.6007 310.4621 18.8699 40.6217 309920.2454 6.6296 8.1285 LDB: ============= START OF LOAD BALANCING ============== 13907.6 LDB: ============== END OF LOAD BALANCING =============== 13907.6 LDB: =============== DONE WITH MIGRATION ================ 13907.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13908 LDB: Largest compute 118 load 0.038012 is 12.6% of average load 0.301761 LDB: Average compute 0.011386 is 3.8% of average load 0.301761 LDB: TIME 13908 LOAD: AVG 0.301761 MAX 0.330537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13908 LOAD: AVG 0.301761 MAX 0.330537 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13908 LOAD: AVG 0.301761 MAX 0.319385 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13908 LDB: =============== DONE WITH MIGRATION ================ 13908 Info: useSync: 1 useProxySync: 0 PRESSURE: 42711000 260.662 33.9965 73.6568 33.9965 614.304 -303.718 73.6568 -303.718 479.833 GPRESSURE: 42711000 449.745 -49.4535 88.4384 78.9695 487.077 -299.878 139.809 -192.122 483.488 PRESSAVG: 42711000 81.192 -23.2218 65.1376 -23.2218 -91.304 30.719 65.1376 30.719 0.340101 GPRESSAVG: 42711000 82.3009 -22.2712 65.3464 -23.4647 -89.6621 29.8829 67.4385 30.5652 -0.648105 TIMING: 42711000 CPU: 13906.6, 0.00897881/step Wall: 13906.6, 0.00897881/step, 18.1796 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42711000 1898.8724 10441.1676 6839.7841 82.5269 -67573.8984 -645.7171 0.0000 0.0000 21876.7095 -27080.5550 309.1508 -48957.2645 -26911.8453 311.6599 451.5994 473.4369 309584.0861 -3.2573 -2.6698 PRESSURE: 42711500 216.716 -127.293 288.656 -127.293 513.239 509.105 288.656 509.105 -239.246 GPRESSURE: 42711500 197.355 -121.24 157.211 -199.176 452.849 521.578 240.315 489.914 -137.349 PRESSAVG: 42711500 23.6201 -19.058 84.1319 -19.058 -18.727 106.129 84.1319 106.129 -11.716 GPRESSAVG: 42711500 25.5556 -19.5237 83.2549 -17.9725 -18.6537 106.147 84.1491 104.426 -11.2585 TIMING: 42711500 CPU: 13911.1, 0.00894898/step Wall: 13911.1, 0.00894898/step, 18.118 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42711500 1846.2547 10526.5211 6893.7513 71.2532 -67644.7090 -603.3765 0.0000 0.0000 22116.8911 -26793.4140 312.5450 -48910.3051 -26618.5054 311.6391 163.5696 170.9516 311518.5504 -2.2743 -1.4522 PRESSURE: 42712000 555.999 429.042 -57.0836 429.042 232.299 -332.277 -57.0836 -332.277 -70.9259 GPRESSURE: 42712000 383.811 221.593 -179.328 303.562 327.878 -275.521 24.1865 -202.034 22.7669 PRESSAVG: 42712000 -6.87038 -24.1922 74.9547 -24.1922 4.07014 -4.23041 74.9547 -4.23041 15.4919 GPRESSAVG: 42712000 -7.722 -23.7169 74.7634 -22.643 4.72146 -3.59491 75.5259 -5.05286 16.954 TIMING: 42712000 CPU: 13915.6, 0.00891947/step Wall: 13915.6, 0.00891947/step, 18.057 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42712000 1882.6624 10265.9038 6861.3760 96.9649 -67612.5409 -511.1124 0.0000 0.0000 22089.9047 -26926.8415 312.1636 -49016.7462 -26749.7148 312.0967 239.1241 244.8184 310940.0703 4.2305 4.6512 PRESSURE: 42712500 -9.80719 -205.79 -406.644 -205.79 353.47 161.267 -406.644 161.267 37.3593 GPRESSURE: 42712500 160.745 -321.669 -362.249 -114.436 245.847 244.627 -355.824 13.705 56.3348 PRESSAVG: 42712500 19.6028 -48.1649 82.8106 -48.1649 32.9776 -0.123326 82.8106 -0.123326 7.23109 GPRESSAVG: 42712500 20.0905 -48.9445 84.746 -50.2676 33.3328 -0.256624 81.8548 0.340052 6.65861 TIMING: 42712500 CPU: 13920, 0.00896182/step Wall: 13920, 0.00896182/step, 18.1415 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42712500 1819.7019 10273.5291 6869.3666 72.5090 -67942.9406 -456.6625 0.0000 0.0000 22033.7821 -27330.7147 311.3705 -49364.4967 -27154.6553 311.0674 127.0073 154.3090 312611.1592 19.9372 20.0273 LDB: ============= START OF LOAD BALANCING ============== 13922 LDB: ============== END OF LOAD BALANCING =============== 13922 LDB: =============== DONE WITH MIGRATION ================ 13922 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13922.3 LDB: Largest compute 1508 load 0.036083 is 12.0% of average load 0.300183 LDB: Average compute 0.011275 is 3.8% of average load 0.300183 LDB: TIME 13922.3 LOAD: AVG 0.300183 MAX 0.323562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13922.4 LOAD: AVG 0.300183 MAX 0.323562 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13922.4 LOAD: AVG 0.300183 MAX 0.317954 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13922.4 LDB: =============== DONE WITH MIGRATION ================ 13922.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42713000 -847.42 143.651 -112.215 143.651 -113.46 216.121 -112.215 216.121 -78.7859 GPRESSURE: 42713000 -854.736 181.061 -82.093 220.774 -209 250.502 -192.128 145.649 80.8614 PRESSAVG: 42713000 15.1717 -14.6737 9.80194 -14.6737 -54.2782 -43.6549 9.80194 -43.6549 -14.4321 GPRESSAVG: 42713000 14.065 -15.8948 7.886 -11.8398 -53.8616 -42.1138 10.5789 -43.2979 -14.0301 TIMING: 42713000 CPU: 13924.5, 0.00899457/step Wall: 13924.5, 0.00899457/step, 18.2065 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42713000 1818.5331 10406.9204 6820.1137 93.7950 -67923.8944 -427.9675 0.0000 0.0000 21929.8245 -27282.6752 309.9014 -49212.4997 -27110.7269 309.6233 -346.5553 -327.6248 311909.4928 -17.8462 -17.9422 PRESSURE: 42713500 290.322 101.519 72.9837 101.519 871.81 -174.441 72.9837 -174.441 394.892 GPRESSURE: 42713500 318.031 3.39305 310.714 174.238 769.512 -192.933 208.753 -246.042 453.172 PRESSAVG: 42713500 -25.8019 42.8658 50.9833 42.8658 8.20958 34.0038 50.9833 34.0038 13.44 GPRESSAVG: 42713500 -24.8749 43.6946 50.6396 41.1639 7.15677 32.3656 50.6781 35.5853 12.6292 TIMING: 42713500 CPU: 13929, 0.00897732/step Wall: 13929, 0.00897732/step, 18.1703 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42713500 1820.5054 10427.8428 6801.4853 83.2862 -67878.3426 -536.7590 0.0000 0.0000 21936.5235 -27345.4585 309.9961 -49281.9820 -27180.0895 309.2681 519.0079 513.5716 310414.9965 -1.3841 -1.6963 PRESSURE: 42714000 518.139 -324.78 220.647 -324.78 162.267 395.552 220.647 395.552 509.871 GPRESSURE: 42714000 579.892 -257.527 153.479 -304.906 116.444 100.393 190.385 160.942 534.342 PRESSAVG: 42714000 14.7502 -7.75521 93.7023 -7.75521 18.6429 -32.5759 93.7023 -32.5759 -3.99784 GPRESSAVG: 42714000 15.1174 -7.78414 92.0422 -7.7762 20.1405 -32.6239 95.5721 -32.378 -3.83223 TIMING: 42714000 CPU: 13933.5, 0.00900216/step Wall: 13933.5, 0.00900216/step, 18.2194 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42714000 1862.6531 10389.6907 6840.5244 93.6927 -67759.9461 -512.7969 0.0000 0.0000 21995.7631 -27090.4189 310.8332 -49086.1820 -26919.7740 310.8714 396.7592 410.2264 309952.7685 9.7984 10.4752 LDB: ============= START OF LOAD BALANCING ============== 13936.4 LDB: ============== END OF LOAD BALANCING =============== 13936.4 LDB: =============== DONE WITH MIGRATION ================ 13936.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13936.7 LDB: Largest compute 118 load 0.039621 is 13.2% of average load 0.301114 LDB: Average compute 0.011354 is 3.8% of average load 0.301114 LDB: TIME 13936.7 LOAD: AVG 0.301114 MAX 0.326139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13936.7 LOAD: AVG 0.301114 MAX 0.326139 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13936.7 LOAD: AVG 0.301114 MAX 0.318677 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13936.7 LDB: =============== DONE WITH MIGRATION ================ 13936.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42714500 -378.425 -48.6165 95.5324 -48.6165 -60.0253 251.68 95.5324 251.68 61.0823 GPRESSURE: 42714500 -404.175 -96.3005 -14.2766 24.6324 41.0984 254.019 2.1604 268.447 68.7794 PRESSAVG: 42714500 -6.3357 -35.9297 6.14434 -35.9297 -34.3119 -17.4489 6.14434 -17.4489 -4.68715 GPRESSAVG: 42714500 -7.57094 -34.6328 7.97405 -36.3916 -32.274 -17.7202 6.36831 -16.3129 -4.94358 TIMING: 42714500 CPU: 13938, 0.00896061/step Wall: 13938, 0.00896061/step, 18.134 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42714500 1884.6131 10397.5747 6877.4345 82.8752 -67429.1382 -811.1027 0.0000 0.0000 22060.3903 -26937.3532 311.7465 -48997.7435 -26767.6658 310.8873 -125.7893 -98.0989 310904.9079 -15.1116 -14.9295 WRITING COORDINATES TO DCD FILE AT STEP 42715000 WRITING COORDINATES TO RESTART FILE AT STEP 42715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42715000 286.253 -214.316 1.23274 -214.316 630.5 119.495 1.23274 119.495 511.219 GPRESSURE: 42715000 411.378 -4.6348 65.8125 -159.748 634.111 33.245 85.3996 118.818 440.184 PRESSAVG: 42715000 45.5042 -22.9833 -17.6678 -22.9833 -58.3222 -3.91275 -17.6678 -3.91275 5.79354 GPRESSAVG: 42715000 46.3492 -25.6193 -17.4254 -24.184 -61.2043 -4.22765 -16.23 -4.23062 6.8908 TIMING: 42715000 CPU: 13942.5, 0.00897075/step Wall: 13942.5, 0.00897075/step, 18.1533 hours remaining, 3701.937500 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: 42715000 1926.4502 10362.3644 6864.5786 87.3517 -67491.0047 -650.8557 0.0000 0.0000 21886.1999 -27014.9155 309.2849 -48901.1154 -26843.5119 311.0613 475.9907 495.2244 310985.6018 -2.3415 -2.6548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42715000 PRESSURE: 42715500 -403.266 -176.092 -431.846 -176.092 54.9705 345.753 -431.846 345.753 910.532 GPRESSURE: 42715500 -402.07 -193.337 -224.591 -189.91 184.744 358.987 -452.611 146.859 775.058 PRESSAVG: 42715500 -14.0529 22.8727 -10.0971 22.8727 28.2844 63.2851 -10.0971 63.2851 -12.5898 GPRESSAVG: 42715500 -14.9142 22.4774 -9.64802 21.1294 28.976 64.3033 -8.98054 63.0718 -12.8942 TIMING: 42715500 CPU: 13947, 0.00895617/step Wall: 13947, 0.00895617/step, 18.1226 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42715500 1797.1740 10180.3188 6874.7756 88.8439 -67598.8852 -772.7071 0.0000 0.0000 22219.7258 -27210.7542 313.9982 -49430.4800 -27033.0957 311.3825 187.4124 185.9109 310610.7321 0.5472 0.3892 LDB: ============= START OF LOAD BALANCING ============== 13950.7 LDB: ============== END OF LOAD BALANCING =============== 13950.7 LDB: =============== DONE WITH MIGRATION ================ 13950.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13951.1 LDB: Largest compute 98 load 0.039563 is 13.2% of average load 0.300409 LDB: Average compute 0.011327 is 3.8% of average load 0.300409 LDB: TIME 13951.1 LOAD: AVG 0.300409 MAX 0.326412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13951.1 LOAD: AVG 0.300409 MAX 0.326412 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13951.1 LOAD: AVG 0.300409 MAX 0.318275 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13951.1 LDB: =============== DONE WITH MIGRATION ================ 13951.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42716000 236.947 -330.061 350.322 -330.061 -217.864 -358.74 350.322 -358.74 158.679 GPRESSURE: 42716000 158.374 -283.612 319.286 -209.564 -35.3261 -415.245 170.209 -267.578 205.421 PRESSAVG: 42716000 12.256 -79.1965 -25.6212 -79.1965 6.31689 -24.8777 -25.6212 -24.8777 4.21434 GPRESSAVG: 42716000 10.9704 -78.48 -25.7923 -79.0636 6.56542 -22.8634 -25.7975 -26.8144 4.7481 TIMING: 42716000 CPU: 13951.5, 0.00898163/step Wall: 13951.5, 0.00898163/step, 18.1728 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42716000 1794.4372 10332.3794 6872.4628 74.8799 -67815.4244 -546.1011 0.0000 0.0000 22035.2752 -27252.0909 311.3916 -49287.3661 -27084.6299 310.3914 59.2537 109.4898 310348.2589 7.5957 7.4280 PRESSURE: 42716500 -84.6803 -270.986 371.961 -270.986 -437.017 256.045 371.961 256.045 231.638 GPRESSURE: 42716500 -140.948 -307.697 437.994 -205.081 -572.761 156.293 227.44 111.831 472.861 PRESSAVG: 42716500 -64.2531 4.9125 39.0296 4.9125 37.8607 -1.33462 39.0296 -1.33462 -14.6248 GPRESSAVG: 42716500 -66.0861 4.13003 40.4788 4.84257 40.2556 -1.18701 41.06 -1.4014 -16.0873 TIMING: 42716500 CPU: 13955.9, 0.00896245/step Wall: 13955.9, 0.00896244/step, 18.1328 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42716500 1886.3133 10396.3570 6859.5805 80.2125 -67696.0634 -663.6612 0.0000 0.0000 21798.7164 -27338.5448 308.0487 -49137.2613 -27185.5471 310.4627 -96.6862 -80.2829 310813.8215 -13.6724 -13.9726 PRESSURE: 42717000 585.513 173.112 -117.805 173.112 299.077 131.958 -117.805 131.958 305.021 GPRESSURE: 42717000 531.079 14.5413 -19.1074 308.049 235.029 112.208 -165.317 82.7743 397.955 PRESSAVG: 42717000 -44.0091 32.1143 21.798 32.1143 77.1569 7.49916 21.798 7.49916 19.1415 GPRESSAVG: 42717000 -42.3904 32.1135 20.515 32.7148 76.1945 6.90354 22.1705 6.52194 19.2832 TIMING: 42717000 CPU: 13960.4, 0.00896606/step Wall: 13960.4, 0.00896606/step, 18.1388 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42717000 1863.7224 10327.0423 6859.5630 93.5169 -67774.0857 -545.5091 0.0000 0.0000 22087.9795 -27087.7707 312.1364 -49175.7502 -26912.3056 309.5811 396.5368 388.0212 310469.2638 17.4298 17.6958 LDB: ============= START OF LOAD BALANCING ============== 13965 LDB: ============== END OF LOAD BALANCING =============== 13965 LDB: =============== DONE WITH MIGRATION ================ 13965 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13965.4 LDB: Largest compute 2616 load 0.038741 is 12.9% of average load 0.299962 LDB: Average compute 0.011325 is 3.8% of average load 0.299962 LDB: TIME 13965.4 LOAD: AVG 0.299962 MAX 0.324778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13965.4 LOAD: AVG 0.299962 MAX 0.324778 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13965.4 LOAD: AVG 0.299962 MAX 0.31742 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13965.4 LDB: =============== DONE WITH MIGRATION ================ 13965.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42717500 -186.214 47.7316 -83.4275 47.7316 52.6977 104.285 -83.4275 104.285 752.186 GPRESSURE: 42717500 -21.2725 205.665 -249.949 8.89873 182.951 12.7484 76.7898 279.456 531.581 PRESSAVG: 42717500 -59.5883 -22.8012 -67.6757 -22.8012 -22.0889 13.6269 -67.6757 13.6269 -13.5141 GPRESSAVG: 42717500 -57.6709 -23.3078 -68.0183 -22.5201 -21.5606 14.3627 -68.6045 13.5996 -11.832 TIMING: 42717500 CPU: 13964.9, 0.00893818/step Wall: 13964.9, 0.00893818/step, 18.0812 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42717500 1925.6377 10432.7942 6849.7137 88.8625 -67825.7447 -586.4464 0.0000 0.0000 21949.9956 -27165.1874 310.1865 -49115.1830 -26990.3274 310.0326 206.2231 231.0865 311157.5612 -31.7304 -30.3545 PRESSURE: 42718000 317.952 -519.91 -317.229 -519.91 50.9958 -115.209 -317.229 -115.209 -12.5728 GPRESSURE: 42718000 444.225 -456.868 -239.144 -569.823 35.3704 -111.12 -434.75 -117.883 -39.7459 PRESSAVG: 42718000 1.0885 -16.603 12.4217 -16.603 5.07462 -39.4886 12.4217 -39.4886 -19.58 GPRESSAVG: 42718000 0.28065 -16.6654 11.4473 -18.7954 4.86653 -39.5184 13.368 -39.7021 -18.7824 TIMING: 42718000 CPU: 13969.4, 0.00892247/step Wall: 13969.4, 0.00892247/step, 18.0482 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42718000 1877.3126 10335.6543 6779.5717 88.2610 -67498.6292 -705.1557 0.0000 0.0000 21943.6059 -27179.3794 310.0962 -49122.9853 -27001.0867 310.5857 118.7917 146.6165 310298.2850 -4.4723 -4.5451 PRESSURE: 42718500 -297.893 63.6366 -37.1676 63.6366 108.815 -157.7 -37.1676 -157.7 196.334 GPRESSURE: 42718500 -140.093 93.4678 -18.5371 198.341 49.3478 -154.462 -228.328 75.5267 204.03 PRESSAVG: 42718500 -14.2489 -5.15893 -24.8027 -5.15893 27.8711 -36.6299 -24.8027 -36.6299 17.1764 GPRESSAVG: 42718500 -12.9276 -5.29948 -21.7749 -1.41432 30.1468 -35.5944 -26.1257 -40.7212 15.3394 TIMING: 42718500 CPU: 13973.9, 0.00909368/step Wall: 13973.9, 0.00909368/step, 18.3932 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42718500 1890.6742 10380.3318 6848.8903 91.0249 -67695.4014 -501.0894 0.0000 0.0000 21804.9590 -27180.6105 308.1369 -48985.5695 -27020.3480 311.1852 2.4189 37.7618 310723.7902 10.2662 10.8528 LDB: ============= START OF LOAD BALANCING ============== 13979.5 LDB: ============== END OF LOAD BALANCING =============== 13979.5 LDB: =============== DONE WITH MIGRATION ================ 13979.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13979.8 LDB: Largest compute 2520 load 0.039766 is 13.2% of average load 0.301239 LDB: Average compute 0.011364 is 3.8% of average load 0.301239 LDB: TIME 13979.8 LOAD: AVG 0.301239 MAX 0.325291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13979.8 LOAD: AVG 0.301239 MAX 0.325291 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13979.8 LOAD: AVG 0.301239 MAX 0.318437 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13979.8 LDB: =============== DONE WITH MIGRATION ================ 13979.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42719000 -38.3213 -84.192 17.783 -84.192 69.4596 217.106 17.783 217.106 51.091 GPRESSURE: 42719000 88.162 -101.469 -9.5202 -16.2918 16.2589 70.9262 58.7523 269.418 11.883 PRESSAVG: 42719000 -39.5856 -41.2045 -49.658 -41.2045 21.9223 32.9922 -49.658 32.9922 11.8174 GPRESSAVG: 42719000 -39.3918 -40.8221 -50.1311 -41.6512 20.7653 31.2307 -50.2336 34.572 11.5563 TIMING: 42719000 CPU: 13978.4, 0.00907427/step Wall: 13978.4, 0.00907427/step, 18.3527 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42719000 1883.9098 10301.7014 6858.4312 86.3671 -67772.8761 -605.7895 0.0000 0.0000 21907.5953 -27340.6608 309.5873 -49248.2561 -27171.5099 310.3233 27.4098 38.7680 310006.5205 -1.9486 -2.3567 PRESSURE: 42719500 243.592 131.337 -311.25 131.337 -74.56 87.4068 -311.25 87.4068 -105.501 GPRESSURE: 42719500 126.697 289.426 -381.416 170.236 13.4114 57.2216 -135.749 32.9129 -44.2328 PRESSAVG: 42719500 21.1757 -42.3794 5.23713 -42.3794 21.5063 33.0719 5.23713 33.0719 -14.9451 GPRESSAVG: 42719500 19.5236 -40.0649 5.57768 -40.5351 20.2797 34.6865 5.53895 32.719 -16.6644 TIMING: 42719500 CPU: 13982.9, 0.00899689/step Wall: 13982.9, 0.00899689/step, 18.195 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42719500 1853.2592 10275.7785 6819.9461 76.2864 -67590.5219 -712.8196 0.0000 0.0000 21868.9000 -27409.1714 309.0405 -49278.0714 -27232.3655 310.0201 21.1772 31.9584 310943.7240 9.2456 7.7130 WRITING COORDINATES TO DCD FILE AT STEP 42720000 WRITING COORDINATES TO RESTART FILE AT STEP 42720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42720000 598.622 298.611 -55.9561 298.611 117.503 -7.76388 -55.9561 -7.76388 211.201 GPRESSURE: 42720000 461.972 50.0769 88.5645 388.823 288.384 -30.6162 25.9567 -43.0842 270.853 PRESSAVG: 42720000 0.0968665 -67.3016 -84.7815 -67.3016 -57.7892 -12.0618 -84.7815 -12.0618 19.34 GPRESSAVG: 42720000 -0.246831 -66.6444 -84.4688 -68.3963 -58.4744 -12.7471 -84.9969 -9.9953 18.34 TIMING: 42720000 CPU: 13987.4, 0.00900851/step Wall: 13987.4, 0.00900851/step, 18.2172 hours remaining, 3701.937500 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: 42720000 1906.5973 10262.3797 6906.4738 74.1029 -67974.9897 -512.2669 0.0000 0.0000 21919.2744 -27418.4284 309.7523 -49337.7029 -27239.5615 310.0186 309.1087 340.4028 309328.8309 -12.7841 -13.4604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42720000 PRESSURE: 42720500 360.27 -78.3112 222.462 -78.3112 412.664 351.033 222.462 351.033 350.527 GPRESSURE: 42720500 606.578 -134.948 251.113 -72.8855 358.428 258.208 72.3823 286.177 293.492 PRESSAVG: 42720500 122.406 -18.7406 0.742694 -18.7406 -104.709 -22.9662 0.742694 -22.9662 28.2443 GPRESSAVG: 42720500 121.628 -17.5249 -0.937434 -18.4142 -105.123 -24.0971 1.04969 -23.0916 28.6441 TIMING: 42720500 CPU: 13991.9, 0.00894936/step Wall: 13991.9, 0.00894936/step, 18.0963 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42720500 1880.9383 10396.3486 6889.5698 76.9802 -68290.5478 -269.7180 0.0000 0.0000 22084.3565 -27232.0723 312.0852 -49316.4289 -27063.2068 310.1202 374.4868 419.4993 309048.8912 15.3135 15.0497 LDB: ============= START OF LOAD BALANCING ============== 13993.9 LDB: ============== END OF LOAD BALANCING =============== 13993.9 LDB: =============== DONE WITH MIGRATION ================ 13993.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13994.2 LDB: Largest compute 2551 load 0.038532 is 12.8% of average load 0.301902 LDB: Average compute 0.011424 is 3.8% of average load 0.301902 LDB: TIME 13994.2 LOAD: AVG 0.301902 MAX 0.32737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 13994.2 LOAD: AVG 0.301902 MAX 0.32737 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 13994.2 LOAD: AVG 0.301902 MAX 0.31964 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 13994.2 LDB: =============== DONE WITH MIGRATION ================ 13994.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42721000 69.5083 -116.032 -322.168 -116.032 -290.012 -95.7637 -322.168 -95.7637 -279.648 GPRESSURE: 42721000 97.9643 -296.712 -358.102 -211.927 -190.351 -53.5509 -198.731 -287.775 -274.042 PRESSAVG: 42721000 72.6263 24.8887 6.62006 24.8887 -22.0718 -39.8139 6.62006 -39.8139 12.195 GPRESSAVG: 42721000 74.7878 23.0605 5.46573 25.9896 -21.2479 -41.0342 7.01292 -41.7951 12.4642 TIMING: 42721000 CPU: 13996.4, 0.00902194/step Wall: 13996.4, 0.00902194/step, 18.2419 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42721000 1910.6589 10409.4904 6894.2327 94.5785 -67918.4954 -590.8014 0.0000 0.0000 22136.9389 -27063.3974 312.8283 -49200.3363 -26890.4347 311.2566 -166.7173 -122.1429 310348.2411 20.9165 22.0014 PRESSURE: 42721500 158.592 81.7909 492.01 81.7909 231.047 18.878 492.01 18.878 487.929 GPRESSURE: 42721500 226.259 192.098 528.869 -44.85 188.432 175.598 321.244 48.1581 516.897 PRESSAVG: 42721500 -37.999 -28.5398 -27.2205 -28.5398 37.5397 31.1852 -27.2205 31.1852 -16.1072 GPRESSAVG: 42721500 -38.9211 -25.0964 -25.5596 -26.9794 37.675 32.5787 -29.2831 30.4265 -14.0428 TIMING: 42721500 CPU: 14000.9, 0.00893569/step Wall: 14000.9, 0.00893569/step, 18.0662 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42721500 1857.1183 10422.3523 6903.9621 88.9351 -67822.3882 -598.9926 0.0000 0.0000 22005.2827 -27143.7302 310.9678 -49149.0129 -26972.4496 311.1933 292.5226 310.5295 310883.7373 -5.5222 -5.0963 PRESSURE: 42722000 -359.95 -218.747 -136.354 -218.747 -69.7173 -73.1325 -136.354 -73.1325 -86.2498 GPRESSURE: 42722000 -372.332 -432.129 -232.06 -121.084 -80.4289 64.4935 -94.8512 -30.5267 10.0499 PRESSAVG: 42722000 33.9574 -47.1737 -35.1856 -47.1737 -54.2443 -10.468 -35.1856 -10.468 -5.16601 GPRESSAVG: 42722000 33.8853 -46.799 -35.1623 -46.4338 -54.6352 -11.0629 -34.9587 -9.36543 -2.99808 TIMING: 42722000 CPU: 14005.3, 0.00883596/step Wall: 14005.3, 0.00883596/step, 17.8634 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42722000 1878.7303 10358.8060 6824.4222 70.6390 -67482.9462 -811.8118 0.0000 0.0000 21862.6054 -27299.5551 308.9515 -49162.1605 -27131.5757 309.8625 -171.9725 -147.5702 311396.2116 -8.4843 -7.9160 LDB: ============= START OF LOAD BALANCING ============== 14008.1 LDB: ============== END OF LOAD BALANCING =============== 14008.1 LDB: =============== DONE WITH MIGRATION ================ 14008.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14008.5 LDB: Largest compute 2616 load 0.037257 is 12.4% of average load 0.301144 LDB: Average compute 0.011340 is 3.8% of average load 0.301144 LDB: TIME 14008.5 LOAD: AVG 0.301144 MAX 0.324115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14008.5 LOAD: AVG 0.301144 MAX 0.324115 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14008.5 LOAD: AVG 0.301144 MAX 0.318633 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14008.5 LDB: =============== DONE WITH MIGRATION ================ 14008.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42722500 421.975 85.3876 -153.669 85.3876 344.262 -267.934 -153.669 -267.934 -337.913 GPRESSURE: 42722500 457.414 86.8524 -203.344 134.458 428.137 -232.573 73.312 -410.148 -375.121 PRESSAVG: 42722500 59.2517 -20.152 2.54385 -20.152 -29.9715 14.4161 2.54385 14.4161 -6.25995 GPRESSAVG: 42722500 61.5728 -21.8639 1.56963 -19.3006 -30.1116 15.5911 4.01924 16.6732 -6.02531 TIMING: 42722500 CPU: 14009.8, 0.0089506/step Wall: 14009.8, 0.0089506/step, 18.0939 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42722500 1874.0185 10265.1472 6843.0937 89.3333 -67796.5573 -433.3824 0.0000 0.0000 21909.8917 -27248.4554 309.6197 -49158.3471 -27081.2246 309.6930 142.7744 170.1434 310760.8780 7.6734 8.4786 PRESSURE: 42723000 -352.834 -38.8048 60.3164 -38.8048 573.492 -218.878 60.3164 -218.878 205.163 GPRESSURE: 42723000 -261.898 50.4883 156.876 -26.8995 415.213 -455.986 362.502 -290.654 326.476 PRESSAVG: 42723000 54.8319 2.05068 -30.9128 2.05068 -6.677 56.7869 -30.9128 56.7869 3.50447 GPRESSAVG: 42723000 55.6406 3.02818 -32.1096 2.95261 -6.42082 57.3313 -32.4996 54.6253 2.78086 TIMING: 42723000 CPU: 14014.2, 0.00890238/step Wall: 14014.2, 0.00890238/step, 17.9952 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42723000 1845.8562 10406.1686 6783.2066 75.0505 -67429.2698 -844.7035 0.0000 0.0000 21964.2337 -27199.4578 310.3877 -49163.6915 -27027.4022 310.6245 141.9403 159.9304 310348.0920 17.2198 17.3336 PRESSURE: 42723500 -104.399 -8.14103 -141.489 -8.14103 -228.129 268.588 -141.489 268.588 -79.0845 GPRESSURE: 42723500 -120.327 312.124 -103.106 63.6941 -278.904 316.869 -14.0917 195.107 -9.84059 PRESSAVG: 42723500 85.9212 27.276 8.0028 27.276 -59.752 55.4404 8.0028 55.4404 -8.60124 GPRESSAVG: 42723500 86.4399 25.5482 7.97379 27.141 -60.3126 54.9842 9.50047 55.6932 -8.85023 TIMING: 42723500 CPU: 14018.7, 0.00899028/step Wall: 14018.7, 0.00899028/step, 18.1716 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42723500 1876.5193 10236.5883 6828.0286 85.4225 -67595.8595 -746.1422 0.0000 0.0000 22015.9673 -27299.4757 311.1188 -49315.4430 -27130.9577 310.7044 -137.2042 -136.3571 310892.6884 5.8560 5.7590 LDB: ============= START OF LOAD BALANCING ============== 14022.5 LDB: ============== END OF LOAD BALANCING =============== 14022.5 LDB: =============== DONE WITH MIGRATION ================ 14022.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14022.8 LDB: Largest compute 2616 load 0.037400 is 12.4% of average load 0.300882 LDB: Average compute 0.011353 is 3.8% of average load 0.300882 LDB: TIME 14022.8 LOAD: AVG 0.300882 MAX 0.321822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14022.8 LOAD: AVG 0.300882 MAX 0.321822 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14022.8 LOAD: AVG 0.300882 MAX 0.318742 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14022.8 LDB: =============== DONE WITH MIGRATION ================ 14022.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42724000 277.798 59.9175 187.912 59.9175 -360.114 -39.3746 187.912 -39.3746 452.16 GPRESSURE: 42724000 315.63 -146.587 322.445 34.6999 -351.323 57.2889 278.517 -77.8101 432.214 PRESSAVG: 42724000 -13.6798 41.3263 -12.18 41.3263 -16.9615 -18.5088 -12.18 -18.5088 8.64184 GPRESSAVG: 42724000 -14.2106 39.8327 -10.1437 42.7301 -15.2077 -18.0422 -12.2037 -19.0547 7.13008 TIMING: 42724000 CPU: 14023.2, 0.00899746/step Wall: 14023.2, 0.00899746/step, 18.1849 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42724000 1804.5231 10280.0634 6865.7493 80.4101 -67525.6887 -739.6771 0.0000 0.0000 21843.7968 -27390.8231 308.6857 -49234.6199 -27228.4937 309.4244 123.2816 132.1737 311121.9100 -7.3332 -7.4294 PRESSURE: 42724500 -775.581 -71.3103 137.278 -71.3103 340.753 231.303 137.278 231.303 -109.555 GPRESSURE: 42724500 -769.995 7.48554 203.789 -50.6172 240.033 51.0139 84.6195 193.302 -16.4021 PRESSAVG: 42724500 -27.2382 -48.8073 -8.90226 -48.8073 -28.3789 32.4875 -8.90226 32.4875 -32.2313 GPRESSAVG: 42724500 -26.4231 -45.4284 -9.52063 -49.4068 -28.1023 31.1031 -8.02909 34.6553 -32.4971 TIMING: 42724500 CPU: 14027.7, 0.00895156/step Wall: 14027.7, 0.00895156/step, 18.0909 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42724500 1894.6987 10405.6297 6841.8325 79.3851 -67737.2659 -620.8256 0.0000 0.0000 22085.1309 -27051.4146 312.0961 -49136.5455 -26880.4401 310.1638 -181.4610 -182.1214 310638.5898 -29.2828 -29.0075 WRITING COORDINATES TO DCD FILE AT STEP 42725000 WRITING COORDINATES TO RESTART FILE AT STEP 42725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42725000 -456.298 -382.055 66.3595 -382.055 377.823 -18.4618 66.3595 -18.4618 93.3836 GPRESSURE: 42725000 -261.886 -445.014 46.3595 -202.137 199.763 -37.0551 6.72176 24.3156 111.362 PRESSAVG: 42725000 3.2744 -59.2287 5.87052 -59.2287 -5.45969 -17.4328 5.87052 -17.4328 9.66837 GPRESSAVG: 42725000 2.79396 -60.0141 6.49894 -58.4443 -6.12525 -16.0916 6.08749 -17.0235 12.4232 TIMING: 42725000 CPU: 14032.2, 0.00893527/step Wall: 14032.2, 0.00893527/step, 18.0567 hours remaining, 3701.937500 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: 42725000 1879.1420 10406.0173 6885.9108 77.6618 -67845.2913 -547.2896 0.0000 0.0000 22054.9251 -27088.9240 311.6693 -49143.8491 -26912.1838 311.1232 4.9694 16.4131 310444.7067 2.4944 3.0307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42725000 LDB: ============= START OF LOAD BALANCING ============== 14036.8 LDB: ============== END OF LOAD BALANCING =============== 14036.8 LDB: =============== DONE WITH MIGRATION ================ 14036.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14037.2 LDB: Largest compute 137 load 0.039057 is 13.0% of average load 0.301475 LDB: Average compute 0.011357 is 3.8% of average load 0.301475 LDB: TIME 14037.2 LOAD: AVG 0.301475 MAX 0.331627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14037.2 LOAD: AVG 0.301475 MAX 0.331627 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14037.2 LOAD: AVG 0.301475 MAX 0.319301 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14037.2 LDB: =============== DONE WITH MIGRATION ================ 14037.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42725500 -57.3116 -213.154 317.221 -213.154 -423.2 204.84 317.221 204.84 -156.232 GPRESSURE: 42725500 -42.2612 -86.2566 321.689 -285.237 -401.855 138.616 426.347 294.52 -141.922 PRESSAVG: 42725500 -23.2976 -70.8834 -31.3293 -70.8834 33.9005 -7.73483 -31.3293 -7.73483 1.03542 GPRESSAVG: 42725500 -23.6695 -68.5467 -32.2342 -71.8304 34.0984 -9.30668 -32.2008 -9.86311 -0.251936 TIMING: 42725500 CPU: 14036.7, 0.00899523/step Wall: 14036.7, 0.00899523/step, 18.1766 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42725500 1907.4584 10466.5994 6841.9021 108.1631 -67942.1786 -512.0847 0.0000 0.0000 22082.4248 -27047.7155 312.0579 -49130.1402 -26873.7279 311.9975 -212.2478 -195.3461 309402.0440 3.8794 3.3923 PRESSURE: 42726000 17.1955 153.137 -24.8426 153.137 401.522 -142.319 -24.8426 -142.319 33.7125 GPRESSURE: 42726000 109.585 240.539 -24.3922 163.891 490.613 -159.524 -67.6993 -184.515 8.66744 PRESSAVG: 42726000 31.2581 2.69672 -50.2471 2.69672 7.42676 -4.63745 -50.2471 -4.63745 -15.1678 GPRESSAVG: 42726000 29.9931 0.253025 -49.9796 3.79421 8.08596 -5.305 -52.3423 -4.24027 -14.0884 TIMING: 42726000 CPU: 14041.2, 0.00909445/step Wall: 14041.2, 0.00909445/step, 18.3758 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42726000 1855.7214 10367.2524 6878.4263 69.3941 -67855.7331 -621.7361 0.0000 0.0000 22037.8265 -27268.8486 311.4277 -49306.6751 -27090.2517 310.5379 150.8101 202.9551 309422.5383 7.8390 7.9969 PRESSURE: 42726500 -406.527 -109.887 -418.477 -109.887 -50.6555 -303.02 -418.477 -303.02 45.0337 GPRESSURE: 42726500 -370.749 182.983 -351.004 -211.836 87.7409 -190.891 -251.203 -259.238 -37.646 PRESSAVG: 42726500 12.1286 -59.4394 -75.9258 -59.4394 57.0656 -4.17785 -75.9258 -4.17785 0.650911 GPRESSAVG: 42726500 11.7314 -55.7951 -75.7522 -58.6617 56.4754 -1.71807 -75.1771 -2.73046 2.85665 TIMING: 42726500 CPU: 14045.8, 0.00907908/step Wall: 14045.8, 0.00907908/step, 18.3435 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42726500 1884.5350 10312.8725 6888.2637 77.8387 -67923.3828 -656.1323 0.0000 0.0000 21989.2927 -27426.7125 310.7418 -49416.0053 -27257.5369 309.3415 -137.3830 -106.8848 308607.9106 23.2817 23.6878 LDB: ============= START OF LOAD BALANCING ============== 14051.4 LDB: ============== END OF LOAD BALANCING =============== 14051.4 LDB: =============== DONE WITH MIGRATION ================ 14051.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14051.8 LDB: Largest compute 98 load 0.039598 is 13.2% of average load 0.300248 LDB: Average compute 0.011332 is 3.8% of average load 0.300248 LDB: TIME 14051.8 LOAD: AVG 0.300248 MAX 0.330256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14051.8 LOAD: AVG 0.300248 MAX 0.330256 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14051.8 LOAD: AVG 0.300248 MAX 0.3179 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14051.8 LDB: =============== DONE WITH MIGRATION ================ 14051.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42727000 -101.227 245.184 -356.29 245.184 324.555 146.321 -356.29 146.321 -120.394 GPRESSURE: 42727000 -96.5009 107.223 -284.433 78.3787 379.227 138.716 7.62012 126.443 -172.202 PRESSAVG: 42727000 -31.0614 -34.5116 29.4048 -34.5116 27.0759 -7.59244 29.4048 -7.59244 -36.167 GPRESSAVG: 42727000 -30.959 -35.7174 30.1727 -36.6172 27.9918 -7.5637 27.7342 -7.96328 -35.6176 TIMING: 42727000 CPU: 14050.4, 0.00919072/step Wall: 14050.4, 0.00919072/step, 18.5678 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42727000 1910.9519 10400.3419 6815.6217 78.3331 -67870.5734 -584.5813 0.0000 0.0000 22097.9966 -27151.9095 312.2779 -49249.9061 -26989.3730 310.1227 34.3114 36.8412 310906.4690 -13.3842 -12.8616 PRESSURE: 42727500 -221.499 -277.649 -277.107 -277.649 208.073 -180.301 -277.107 -180.301 -256.219 GPRESSURE: 42727500 -238.022 -45.968 -395.711 -176.431 305.105 -135.731 -223.932 -57.1162 -289.278 PRESSAVG: 42727500 19.8052 -44.6278 -60.9059 -44.6278 -33.5696 -0.357434 -60.9059 -0.357434 10.2487 GPRESSAVG: 42727500 21.4647 -43.8652 -62.3629 -45.9411 -33.4612 -0.0821623 -62.4576 0.633883 10.6854 TIMING: 42727500 CPU: 14054.8, 0.00891249/step Wall: 14054.8, 0.00891249/step, 18.0045 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42727500 1855.9697 10412.6144 6849.3706 83.9350 -67896.8311 -630.3332 0.0000 0.0000 22162.1015 -27163.1729 313.1838 -49325.2744 -26984.3290 310.9337 -89.8816 -74.0648 310489.4125 -1.1719 -0.4371 PRESSURE: 42728000 35.8192 -295.931 98.3917 -295.931 -219.463 133.622 98.3917 133.622 -356.402 GPRESSURE: 42728000 47.5831 -182.311 106.078 -319.72 -110.259 125.624 230.66 119.254 -449.104 PRESSAVG: 42728000 -4.3647 -59.6036 -57.9055 -59.6036 32.1111 9.88152 -57.9055 9.88152 23.3177 GPRESSAVG: 42728000 -4.03996 -59.5543 -55.709 -59.6976 31.3542 7.7671 -58.8246 8.43453 22.9663 TIMING: 42728000 CPU: 14059.3, 0.00897406/step Wall: 14059.3, 0.00897406/step, 18.1276 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42728000 1851.7682 10322.9550 6854.6274 66.5521 -67568.3367 -708.2363 0.0000 0.0000 21883.8975 -27296.7727 309.2524 -49180.6702 -27114.9514 310.3316 -180.0153 -170.5934 311299.0321 17.0214 16.7602 PRESSURE: 42728500 188.566 -38.0802 -196.656 -38.0802 -191.009 -390.687 -196.656 -390.687 -352.657 GPRESSURE: 42728500 178.813 -122.167 -96.3184 57.1312 -243.79 -472.807 -86.658 -223.093 -237.776 PRESSAVG: 42728500 -50.533 -68.2415 -65.7033 -68.2415 36.3053 21.7194 -65.7033 21.7194 3.2619 GPRESSAVG: 42728500 -48.3598 -69.7789 -66.2703 -67.8283 36.4477 22.3256 -66.5533 22.3719 2.25851 TIMING: 42728500 CPU: 14063.8, 0.00892344/step Wall: 14063.8, 0.00892344/step, 18.0241 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42728500 1916.9626 10259.4514 6841.9756 94.1063 -67734.4947 -758.5980 0.0000 0.0000 21910.8798 -27469.7171 309.6337 -49380.5969 -27297.7724 309.9649 -118.3667 -100.9174 310232.9865 -3.6553 -3.2179 LDB: ============= START OF LOAD BALANCING ============== 14065.7 LDB: ============== END OF LOAD BALANCING =============== 14065.7 LDB: =============== DONE WITH MIGRATION ================ 14065.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14066.1 LDB: Largest compute 2940 load 0.037426 is 12.4% of average load 0.301355 LDB: Average compute 0.011370 is 3.8% of average load 0.301355 LDB: TIME 14066.1 LOAD: AVG 0.301355 MAX 0.324357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14066.1 LOAD: AVG 0.301355 MAX 0.324357 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14066.1 LOAD: AVG 0.301355 MAX 0.319188 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14066.1 LDB: =============== DONE WITH MIGRATION ================ 14066.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42729000 -716.252 -212.303 700.558 -212.303 -388.985 260.5 700.558 260.5 560.088 GPRESSURE: 42729000 -581.022 -361.555 627.632 -183.492 -477.75 293.644 522.875 291.731 603.564 PRESSAVG: 42729000 30.1314 -56.0218 -15.9547 -56.0218 -47.2979 20.4526 -15.9547 20.4526 18.9002 GPRESSAVG: 42729000 31.5673 -53.9485 -15.5133 -54.9784 -46.8929 20.3113 -15.5682 20.1198 20.5598 TIMING: 42729000 CPU: 14068.3, 0.00900031/step Wall: 14068.3, 0.00900031/step, 18.1781 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42729000 1887.9093 10416.9057 6808.2526 85.7107 -67663.3753 -807.4093 0.0000 0.0000 22010.9749 -27261.0314 311.0482 -49272.0063 -27097.2786 310.4643 -181.7164 -151.7363 311169.1416 0.5779 1.7448 PRESSURE: 42729500 -334.134 11.487 57.4572 11.487 378.783 11.2689 57.4572 11.2689 -51.052 GPRESSURE: 42729500 -227.15 4.83441 -40.8249 -52.7395 232.108 -104.279 83.0953 69.157 93.24 PRESSAVG: 42729500 -27.3563 -78.426 10.5581 -78.426 0.108625 10.2309 10.5581 10.2309 -10.9348 GPRESSAVG: 42729500 -28.7451 -77.1872 9.61105 -80.6314 1.07714 12.2984 12.0845 8.52662 -13.1536 TIMING: 42729500 CPU: 14072.7, 0.00892888/step Wall: 14072.7, 0.00892888/step, 18.0326 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42729500 1869.1503 10318.9036 6859.2257 86.8416 -67789.3622 -655.5538 0.0000 0.0000 22045.1105 -27265.6843 311.5306 -49310.7948 -27086.7035 310.8122 -2.1343 32.7326 310309.3548 -12.7275 -13.6072 WRITING COORDINATES TO DCD FILE AT STEP 42730000 WRITING COORDINATES TO RESTART FILE AT STEP 42730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42730000 10.2453 -228.758 -282.254 -228.758 194.026 -161.616 -282.254 -161.616 22.1348 GPRESSURE: 42730000 7.39344 -301.324 -235.764 -164.469 163.258 -175.657 -183.727 -140.304 47.513 PRESSAVG: 42730000 13.5197 -17.4428 14.099 -17.4428 2.28939 -43.4263 14.099 -43.4263 -16.4919 GPRESSAVG: 42730000 13.8583 -17.6246 13.7394 -17.0195 2.58267 -44.6259 14.0992 -43.2192 -16.9478 TIMING: 42730000 CPU: 14077.2, 0.00888248/step Wall: 14077.2, 0.00888248/step, 17.9377 hours remaining, 3701.937500 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: 42730000 1878.6557 10284.3938 6782.7618 85.5324 -67612.8355 -791.5542 0.0000 0.0000 21825.2668 -27547.7794 308.4239 -49373.0462 -27385.4318 310.2893 75.4687 72.7214 311650.8442 -0.2276 -0.1690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42730000 LDB: ============= START OF LOAD BALANCING ============== 14080 LDB: ============== END OF LOAD BALANCING =============== 14080 LDB: =============== DONE WITH MIGRATION ================ 14080 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14080.4 LDB: Largest compute 104 load 0.039490 is 13.1% of average load 0.300971 LDB: Average compute 0.011352 is 3.8% of average load 0.300971 LDB: TIME 14080.4 LOAD: AVG 0.300971 MAX 0.32529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14080.4 LOAD: AVG 0.300971 MAX 0.32529 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14080.4 LOAD: AVG 0.300971 MAX 0.318021 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14080.4 LDB: =============== DONE WITH MIGRATION ================ 14080.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42730500 255.866 -7.67788 -4.50149 -7.67788 19.0971 171.888 -4.50149 171.888 -61.3502 GPRESSURE: 42730500 123.368 -219.096 16.4548 -5.97123 161.749 121.792 -195.609 236.425 -32.2221 PRESSAVG: 42730500 -3.41733 -38.0094 35.9947 -38.0094 -31.5695 4.22002 35.9947 4.22002 27.7501 GPRESSAVG: 42730500 -2.40264 -39.0681 36.6918 -38.0629 -33.6246 4.58201 34.5467 1.87601 26.2815 TIMING: 42730500 CPU: 14081.7, 0.00899078/step Wall: 14081.7, 0.00899078/step, 18.1551 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42730500 1845.3213 10296.8671 6824.0232 76.6190 -67855.3787 -369.6650 0.0000 0.0000 21826.9902 -27355.2229 308.4482 -49182.2131 -27183.7090 309.2546 71.2042 84.2982 309910.1546 -2.4123 -3.2486 PRESSURE: 42731000 -576.364 -246.317 385.404 -246.317 -702.264 -5.03994 385.404 -5.03994 463.471 GPRESSURE: 42731000 -511.849 -93.8902 480.849 -107.677 -654.476 117.97 292.738 -156.025 487.304 PRESSAVG: 42731000 14.3752 -35.3009 26.9646 -35.3009 -18.6564 -0.874385 26.9646 -0.874385 9.56728 GPRESSAVG: 42731000 15.0483 -36.8172 25.9321 -34.1755 -18.6681 -0.561951 25.8591 -0.0194775 10.8272 TIMING: 42731000 CPU: 14086.1, 0.00888039/step Wall: 14086.1, 0.00888039/step, 17.931 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42731000 1895.4734 10356.6152 6814.8470 93.1374 -67602.0414 -680.4533 0.0000 0.0000 21822.6776 -27299.7440 308.3873 -49122.4216 -27126.3235 310.1699 -271.7189 -226.3404 310532.2965 1.7620 2.4025 PRESSURE: 42731500 -143.071 -307.851 98.166 -307.851 95.6686 125.73 98.166 125.73 -89.7396 GPRESSURE: 42731500 -233.578 -234.619 -46.2925 -153.26 133.115 47.6697 58.1038 165.194 8.47723 PRESSAVG: 42731500 40.4445 -30.1058 20.8913 -30.1058 3.16339 13.9926 20.8913 13.9926 10.5595 GPRESSAVG: 42731500 39.2298 -30.0089 21.2466 -30.9871 3.22978 13.6718 20.5292 13.1321 11.7447 TIMING: 42731500 CPU: 14090.6, 0.00891226/step Wall: 14090.6, 0.00891226/step, 17.9941 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42731500 1878.3731 10410.1088 6829.9383 85.9902 -67865.4522 -498.9462 0.0000 0.0000 21994.9213 -27165.0668 310.8213 -49159.9881 -26991.7775 311.3425 -45.7140 -30.6620 310120.7242 18.0558 18.0681 LDB: ============= START OF LOAD BALANCING ============== 14094.3 LDB: ============== END OF LOAD BALANCING =============== 14094.3 LDB: =============== DONE WITH MIGRATION ================ 14094.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14094.7 LDB: Largest compute 123 load 0.037671 is 12.5% of average load 0.302455 LDB: Average compute 0.011367 is 3.8% of average load 0.302455 LDB: TIME 14094.7 LOAD: AVG 0.302455 MAX 0.324988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14094.7 LOAD: AVG 0.302455 MAX 0.324988 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14094.7 LOAD: AVG 0.302455 MAX 0.320275 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14094.7 LDB: =============== DONE WITH MIGRATION ================ 14094.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42732000 -33.5979 48.8504 -432.208 48.8504 -368.128 -30.2817 -432.208 -30.2817 -327.013 GPRESSURE: 42732000 -58.5805 -6.10182 -392.207 27.943 -216.424 9.97463 -445.753 127.557 -426.814 PRESSAVG: 42732000 72.9884 -82.6503 -66.7411 -82.6503 -40.4106 18.8524 -66.7411 18.8524 20.8815 GPRESSAVG: 42732000 71.5181 -84.0099 -67.0741 -83.5416 -37.6724 19.7003 -64.5886 20.8621 19.5083 TIMING: 42732000 CPU: 14095, 0.00896557/step Wall: 14095, 0.00896557/step, 18.1005 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42732000 1887.3205 10276.4977 6847.4878 87.4385 -67441.4025 -867.1768 0.0000 0.0000 21967.3807 -27242.4540 310.4321 -49209.8348 -27062.8206 311.0353 -242.9129 -233.9392 311055.8290 17.8198 17.7847 PRESSURE: 42732500 -16.6021 330.563 377.458 330.563 29.3276 -152.459 377.458 -152.459 -296.989 GPRESSURE: 42732500 -77.5558 190.171 202.73 85.0248 34.3981 -331.877 506.517 -189.998 -181.993 PRESSAVG: 42732500 22.0233 -27.995 -1.21614 -27.995 -59.8913 -48.3356 -1.21614 -48.3356 22.7519 GPRESSAVG: 42732500 22.228 -27.3549 -1.2695 -31.0967 -58.2621 -48.3307 -1.82284 -50.5829 22.3477 TIMING: 42732500 CPU: 14099.5, 0.00886565/step Wall: 14099.5, 0.00886565/step, 17.8975 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42732500 1864.9221 10471.3017 6914.6454 80.0347 -67885.6528 -472.4115 0.0000 0.0000 22009.1619 -27017.9985 311.0226 -49027.1604 -26848.4943 311.2779 -94.7544 -75.0502 311765.8991 -5.0387 -4.5621 PRESSURE: 42733000 -178.32 74.9925 742.246 74.9925 -52.4542 -5.97955 742.246 -5.97955 -469.551 GPRESSURE: 42733000 -212.79 96.598 712.055 1.6469 -15.8302 29.132 609.367 -107.463 -452.374 PRESSAVG: 42733000 44.4941 -76.2028 -1.83088 -76.2028 -23.566 -47.2403 -1.83088 -47.2403 -23.7012 GPRESSAVG: 42733000 44.5764 -75.3319 -2.11843 -75.5162 -24.5398 -48.3596 -1.12772 -48.3344 -22.5161 TIMING: 42733000 CPU: 14103.9, 0.00882503/step Wall: 14103.9, 0.00882503/step, 17.8143 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42733000 1904.6454 10384.0380 6850.2616 72.9704 -67821.3396 -673.4645 0.0000 0.0000 22070.1254 -27212.7632 311.8841 -49282.8886 -27031.2854 311.8239 -233.4414 -226.9981 310387.7272 -0.9244 -0.8265 LDB: ============= START OF LOAD BALANCING ============== 14108.5 LDB: ============== END OF LOAD BALANCING =============== 14108.5 LDB: =============== DONE WITH MIGRATION ================ 14108.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14108.9 LDB: Largest compute 2616 load 0.039135 is 13.0% of average load 0.301854 LDB: Average compute 0.011389 is 3.8% of average load 0.301854 LDB: TIME 14108.9 LOAD: AVG 0.301854 MAX 0.318064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14108.9 LOAD: AVG 0.301854 MAX 0.318064 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14108.9 LOAD: AVG 0.301854 MAX 0.318064 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14108.9 LDB: =============== DONE WITH MIGRATION ================ 14108.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42733500 42.4624 -126.396 -4.88282 -126.396 -583.617 -187.359 -4.88282 -187.359 -450.525 GPRESSURE: 42733500 -70.4442 -58.0001 99.3882 -17.9589 -550.271 -406.999 -123.848 -111.969 -355.229 PRESSAVG: 42733500 56.9791 -41.6312 -4.2272 -41.6312 -44.4563 13.27 -4.2272 13.27 11.3931 GPRESSAVG: 42733500 57.2801 -42.6622 -1.89769 -41.2435 -44.6837 11.0319 -4.15596 13.7001 10.4739 TIMING: 42733500 CPU: 14108.3, 0.00891354/step Wall: 14108.3, 0.00891354/step, 17.9917 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42733500 1908.3920 10329.5681 6832.3667 78.9804 -67719.5533 -775.8771 0.0000 0.0000 21945.9435 -27400.1796 310.1292 -49346.1232 -27235.7428 311.3062 -330.5598 -325.3147 309972.8553 7.9720 7.6901 PRESSURE: 42734000 152.282 187.426 -41.6181 187.426 -93.3648 -76.119 -41.6181 -76.119 -67.2768 GPRESSURE: 42734000 125.76 275.672 -45.9721 45.7826 84.5576 -57.3169 15.5399 59.4996 -140.831 PRESSAVG: 42734000 21.5103 -49.9128 -49.9973 -49.9128 -32.1843 -23.6172 -49.9973 -23.6172 -3.99405 GPRESSAVG: 42734000 22.0601 -50.2572 -50.3919 -50.4837 -30.782 -23.9947 -51.6632 -22.9328 -4.87714 TIMING: 42734000 CPU: 14112.8, 0.00888571/step Wall: 14112.8, 0.00888571/step, 17.9343 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42734000 1830.8828 10291.5472 6814.5993 90.2425 -67664.2095 -614.5679 0.0000 0.0000 22016.3307 -27235.1748 311.1239 -49251.5055 -27060.9544 310.7217 -2.7867 23.1622 310384.0870 -4.8893 -4.5330 PRESSURE: 42734500 187.238 197.665 -122.002 197.665 436.015 230.142 -122.002 230.142 -527.491 GPRESSURE: 42734500 78.1773 151.598 54.9131 155.484 375.846 206.266 12.6339 184.727 -341.247 PRESSAVG: 42734500 21.6292 -36.9668 -27.3186 -36.9668 31.028 40.9323 -27.3186 40.9323 -46.9845 GPRESSAVG: 42734500 22.7152 -38.9046 -25.62 -35.461 31.0232 40.123 -26.0186 41.7116 -46.6514 TIMING: 42734500 CPU: 14117.2, 0.00889227/step Wall: 14117.2, 0.00889227/step, 17.9463 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42734500 1847.8520 10322.4113 6868.9407 84.4452 -67676.2733 -730.1999 0.0000 0.0000 21977.2071 -27305.6169 310.5710 -49282.8239 -27135.6352 311.2546 31.9207 37.5922 310483.1226 1.8909 2.3624 LDB: ============= START OF LOAD BALANCING ============== 14122.7 LDB: ============== END OF LOAD BALANCING =============== 14122.7 LDB: =============== DONE WITH MIGRATION ================ 14122.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14123.1 LDB: Largest compute 136 load 0.038949 is 12.9% of average load 0.300786 LDB: Average compute 0.011377 is 3.8% of average load 0.300786 LDB: TIME 14123.1 LOAD: AVG 0.300786 MAX 0.325244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14123.1 LOAD: AVG 0.300786 MAX 0.325244 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14123.1 LOAD: AVG 0.300786 MAX 0.31785 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14123.1 LDB: =============== DONE WITH MIGRATION ================ 14123.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42735000 WRITING COORDINATES TO RESTART FILE AT STEP 42735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42735000 58.876 1.53553 -8.13121 1.53553 -195.666 516.029 -8.13121 516.029 96.7514 GPRESSURE: 42735000 177.846 83.7843 -130.379 48.7862 -31.2431 344.089 78.4136 457.05 -108.47 PRESSAVG: 42735000 -3.58237 -107.191 17.0921 -107.191 5.68127 14.6928 17.0921 14.6928 -43.3463 GPRESSAVG: 42735000 -2.55572 -104.986 14.5681 -108.362 3.21618 13.9742 16.1264 13.6023 -43.3142 TIMING: 42735000 CPU: 14121.7, 0.00889071/step Wall: 14121.7, 0.00889071/step, 17.942 hours remaining, 3701.937500 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: 42735000 1880.7184 10326.1265 6818.3622 88.6276 -67851.5587 -651.2344 0.0000 0.0000 21945.0673 -27443.8912 310.1168 -49388.9584 -27266.3941 310.0905 -13.3461 12.7108 311677.0189 -13.7491 -14.2179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42735000 PRESSURE: 42735500 -251.42 -126.721 -52.2139 -126.721 -99.9104 -303.508 -52.2139 -303.508 502.279 GPRESSURE: 42735500 -242.394 -178.163 38.8718 -207.586 -69.0301 -209.237 -158.33 -323.255 463.991 PRESSAVG: 42735500 -10.4537 -71.916 17.0492 -71.916 -7.91362 34.3072 17.0492 34.3072 38.4619 GPRESSAVG: 42735500 -9.38774 -71.3645 19.1627 -73.5192 -6.92473 33.6463 16.7233 34.1409 37.5733 TIMING: 42735500 CPU: 14126.1, 0.00890035/step Wall: 14126.1, 0.00890034/step, 17.9602 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42735500 1835.9971 10251.7496 6855.1802 72.3551 -67924.1337 -645.9154 0.0000 0.0000 21827.4999 -27727.2674 308.4554 -49554.7673 -27557.6209 309.3692 50.3162 50.8556 311372.6949 6.6982 7.0869 PRESSURE: 42736000 75.667 -36.4221 76.7134 -36.4221 190.595 -356.831 76.7134 -356.831 -60.6 GPRESSURE: 42736000 -16.2496 -111.982 3.81653 -188.791 258.199 -238.428 189.448 -305.522 34.0582 PRESSAVG: 42736000 29.5985 -92.3133 -20.3438 -92.3133 -5.06969 11.3516 -20.3438 11.3516 18.724 GPRESSAVG: 42736000 30.216 -93.1867 -20.3535 -91.2579 -5.77028 13.1225 -20.9156 11.9747 17.316 TIMING: 42736000 CPU: 14130.6, 0.00893791/step Wall: 14130.6, 0.00893791/step, 18.0347 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42736000 1859.2070 10358.5771 6867.0570 81.3520 -68124.1372 -386.0995 0.0000 0.0000 21893.6061 -27450.4375 309.3896 -49344.0435 -27271.0626 308.9467 68.5539 92.0025 311286.4918 14.4176 13.9206 PRESSURE: 42736500 295.959 -155.447 133.44 -155.447 491.496 174.625 133.44 174.625 -93.0786 GPRESSURE: 42736500 267.142 -95.2866 207.864 -71.9009 453.452 -60.9788 292.21 204.455 -4.53213 PRESSAVG: 42736500 -7.1765 -79.396 -5.94208 -79.396 17.3382 45.092 -5.94208 45.092 -12.7678 GPRESSAVG: 42736500 -6.82603 -79.2917 -5.56536 -81.4226 17.6696 41.0411 -4.73509 44.9053 -11.4565 TIMING: 42736500 CPU: 14135, 0.00889409/step Wall: 14135, 0.00889409/step, 17.9451 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42736500 1907.9945 10339.7530 6868.4146 89.3459 -68051.1973 -460.4738 0.0000 0.0000 22026.2930 -27279.8701 311.2647 -49306.1631 -27105.6020 309.5052 231.4587 238.6873 310697.8650 -0.8687 -0.2043 LDB: ============= START OF LOAD BALANCING ============== 14137 LDB: ============== END OF LOAD BALANCING =============== 14137 LDB: =============== DONE WITH MIGRATION ================ 14137 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14137.3 LDB: Largest compute 2485 load 0.037724 is 12.5% of average load 0.300750 LDB: Average compute 0.011322 is 3.8% of average load 0.300750 LDB: TIME 14137.4 LOAD: AVG 0.30075 MAX 0.324037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14137.4 LOAD: AVG 0.30075 MAX 0.324037 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14137.4 LOAD: AVG 0.30075 MAX 0.318653 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14137.4 LDB: =============== DONE WITH MIGRATION ================ 14137.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42737000 -146.113 12.0027 138.188 12.0027 110.353 49.402 138.188 49.402 322.362 GPRESSURE: 42737000 -117.513 -110.33 242.207 -147.549 169.668 195.774 2.14157 162.834 355.427 PRESSAVG: 42737000 23.8106 -98.9004 61.6512 -98.9004 12.5533 12.1516 61.6512 12.1516 -6.41167 GPRESSAVG: 42737000 21.6733 -101.021 59.3185 -97.3426 11.9602 12.0157 62.8486 11.8158 -6.76107 TIMING: 42737000 CPU: 14139.5, 0.00892524/step Wall: 14139.5, 0.00892524/step, 18.0067 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42737000 1840.5079 10345.7516 6784.4802 78.3336 -67642.2875 -545.6336 0.0000 0.0000 22063.2837 -27075.5641 311.7874 -49138.8478 -26900.0952 310.8473 95.5343 135.8607 311696.6186 9.9841 8.9575 PRESSURE: 42737500 84.1242 -40.033 -154.542 -40.033 531.034 27.9398 -154.542 27.9398 1016.96 GPRESSURE: 42737500 125.177 47.2837 -182.657 -178.999 483.229 -30.9269 -138.646 167.018 1096.29 PRESSAVG: 42737500 9.05635 -53.6007 53.1331 -53.6007 3.38327 27.8194 53.1331 27.8194 18.7536 GPRESSAVG: 42737500 7.18663 -50.7433 53.2126 -51.8081 1.17674 27.63 52.1093 27.3406 19.1655 TIMING: 42737500 CPU: 14144, 0.00889313/step Wall: 14144, 0.00889313/step, 17.9407 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42737500 1866.1968 10397.1052 6836.1063 78.3020 -67644.7199 -483.4353 0.0000 0.0000 21814.7768 -27135.6683 308.2756 -48950.4451 -26969.2360 310.8264 544.0396 568.2328 310367.5765 10.3977 9.1763 PRESSURE: 42738000 -56.3714 20.5501 333.599 20.5501 596.142 164.724 333.599 164.724 703.896 GPRESSURE: 42738000 -21.6666 37.4523 147.925 -84.4341 634.627 141.31 111.703 174.671 647.175 PRESSAVG: 42738000 44.1131 -54.1841 -30.5937 -54.1841 -64.5771 3.01632 -30.5937 3.01632 39.3024 GPRESSAVG: 42738000 44.0075 -57.2308 -30.0187 -52.3505 -64.408 2.59454 -28.4295 2.86097 39.5842 TIMING: 42738000 CPU: 14148.4, 0.0089058/step Wall: 14148.4, 0.0089058/step, 17.965 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42738000 1837.5322 10254.0075 6817.1456 83.5561 -68152.5223 -335.5387 0.0000 0.0000 21751.4483 -27744.3713 307.3807 -49495.8196 -27573.2500 309.4754 414.5555 420.0451 309854.3695 6.2795 6.3946 LDB: ============= START OF LOAD BALANCING ============== 14151.2 LDB: ============== END OF LOAD BALANCING =============== 14151.2 LDB: =============== DONE WITH MIGRATION ================ 14151.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14151.6 LDB: Largest compute 130 load 0.038128 is 12.6% of average load 0.301845 LDB: Average compute 0.011345 is 3.8% of average load 0.301845 LDB: TIME 14151.6 LOAD: AVG 0.301845 MAX 0.319916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14151.6 LOAD: AVG 0.301845 MAX 0.319916 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14151.6 LOAD: AVG 0.301845 MAX 0.319916 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14151.6 LDB: =============== DONE WITH MIGRATION ================ 14151.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42738500 -95.6517 -85.2607 60.393 -85.2607 596.133 13.4905 60.393 13.4905 -276.627 GPRESSURE: 42738500 -72.2396 -84.1672 -62.4936 -103.136 318.897 111.334 120.595 134.091 59.2281 PRESSAVG: 42738500 30.3545 -93.4267 65.9042 -93.4267 -44.5831 15.6435 65.9042 15.6435 -17.6273 GPRESSAVG: 42738500 30.066 -93.039 65.6798 -95.9863 -43.9196 14.7626 65.2138 15.8376 -18.4685 TIMING: 42738500 CPU: 14152.9, 0.00894179/step Wall: 14152.9, 0.00894179/step, 18.0363 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42738500 1934.9049 10413.8364 6804.0757 97.2580 -68059.5952 -389.9725 0.0000 0.0000 21785.2107 -27414.2820 307.8578 -49199.4927 -27258.0285 309.0733 74.6182 101.9619 310313.7137 -10.6186 -10.7740 PRESSURE: 42739000 -257.414 -179.241 210.763 -179.241 322.322 43.9295 210.763 43.9295 -36.0379 GPRESSURE: 42739000 -152.89 130.756 326.18 -186.388 447.792 15.5827 179.253 71.8258 -255.999 PRESSAVG: 42739000 18.4254 -15.03 85.7765 -15.03 8.45403 -26.9072 85.7765 -26.9072 -26.6836 GPRESSAVG: 42739000 17.3131 -14.5624 86.2273 -15.3668 10.2254 -25.5889 85.9394 -29.5202 -26.9744 TIMING: 42739000 CPU: 14157.3, 0.00892841/step Wall: 14157.3, 0.00892841/step, 18.0081 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42739000 1748.8174 10243.6258 6852.2148 73.2435 -67570.6914 -889.1718 0.0000 0.0000 22130.5765 -27411.3853 312.7384 -49541.9618 -27236.3662 309.5354 9.6232 12.9678 311075.4199 0.0653 0.1880 PRESSURE: 42739500 -359.491 -90.4476 380.606 -90.4476 408.737 507.614 380.606 507.614 -295.518 GPRESSURE: 42739500 -77.7128 -103.573 338.148 102.535 192.019 379.771 346.4 231.312 -372.522 PRESSAVG: 42739500 -22.0714 -17.4187 44.6732 -17.4187 -33.5997 3.27516 44.6732 3.27516 -6.85924 GPRESSAVG: 42739500 -20.0681 -17.6983 43.5265 -17.0236 -33.9316 1.74839 43.9915 2.69794 -7.47734 TIMING: 42739500 CPU: 14161.8, 0.00894133/step Wall: 14161.8, 0.00894133/step, 18.0329 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42739500 1843.7960 10256.4688 6867.9538 91.2665 -67966.2926 -532.1798 0.0000 0.0000 21864.4167 -27574.5706 308.9771 -49438.9873 -27411.9792 309.2493 -82.0905 -86.0721 310092.9073 -20.8434 -20.4924 LDB: ============= START OF LOAD BALANCING ============== 14165.5 LDB: ============== END OF LOAD BALANCING =============== 14165.5 LDB: =============== DONE WITH MIGRATION ================ 14165.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14165.9 LDB: Largest compute 2616 load 0.040688 is 13.5% of average load 0.301379 LDB: Average compute 0.011366 is 3.8% of average load 0.301379 LDB: TIME 14165.9 LOAD: AVG 0.301379 MAX 0.331059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14165.9 LOAD: AVG 0.301379 MAX 0.331059 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14165.9 LOAD: AVG 0.301379 MAX 0.318005 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14165.9 LDB: =============== DONE WITH MIGRATION ================ 14165.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42740000 WRITING COORDINATES TO RESTART FILE AT STEP 42740000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42740000 -77.8105 -82.1398 -45.3369 -82.1398 127.731 343.505 -45.3369 343.505 223.899 GPRESSURE: 42740000 153.719 -62.5236 -169.473 -48.6205 -16.5714 141.798 58.1521 253.862 150.249 PRESSAVG: 42740000 -2.53603 -1.88409 37.2415 -1.88409 102.376 14.5979 37.2415 14.5979 -6.45287 GPRESSAVG: 42740000 -3.32389 -4.30253 38.738 -0.20132 101.805 16.9148 36.6229 13.3015 -5.95654 TIMING: 42740000 CPU: 14166.3, 0.00901499/step Wall: 14166.3, 0.00901499/step, 18.1802 hours remaining, 3701.937500 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: 42740000 1853.9412 10189.6286 6781.6285 79.9406 -67828.2600 -491.3658 0.0000 0.0000 21894.1516 -27520.3353 309.3973 -49414.4869 -27349.4851 308.8853 91.2730 95.7991 310659.6964 31.1289 30.8416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42740000 WRITING VELOCITIES TO RESTART FILE AT STEP 42740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42740500 63.1841 -7.63496 -138.866 -7.63496 430.598 438.788 -138.866 438.788 221.545 GPRESSURE: 42740500 -135.31 -30.5238 -96.1409 74.3901 606.821 239.646 -97.2414 379.09 263.947 PRESSAVG: 42740500 9.1939 23.5951 27.8805 23.5951 30.6445 23.6841 27.8805 23.6841 -2.24353 GPRESSAVG: 42740500 8.94086 24.7734 28.2042 21.6505 31.4829 21.6937 29.3805 21.3828 -1.05767 TIMING: 42740500 CPU: 14170.8, 0.00896184/step Wall: 14170.8, 0.00896184/step, 18.0718 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42740500 1849.2033 10347.0458 6868.4294 76.9247 -67914.0984 -454.2131 0.0000 0.0000 21918.7764 -27307.9320 309.7453 -49226.7083 -27132.5704 308.8030 238.4421 245.1528 309957.7571 12.5316 13.1220 PRESSURE: 42741000 -189.547 -87.1167 465.916 -87.1167 -69.0319 -289.539 465.916 -289.539 147.645 GPRESSURE: 42741000 -164.633 -139.551 327.851 -107.613 84.293 -395.758 249.727 -21.5187 23.2175 PRESSAVG: 42741000 -10.0589 28.5139 -41.4659 28.5139 67.9 31.5518 -41.4659 31.5518 17.6084 GPRESSAVG: 42741000 -10.5501 29.7084 -40.7067 29.5086 67.746 30.3008 -41.7254 33.0403 16.7187 TIMING: 42741000 CPU: 14175.3, 0.00894359/step Wall: 14175.3, 0.00894359/step, 18.0337 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42741000 1836.2920 10306.9070 6842.6019 86.5407 -68025.2013 -555.9192 0.0000 0.0000 21968.9440 -27539.8349 310.4542 -49508.7789 -27374.1035 309.5016 -36.9778 -19.0409 310137.8298 25.1498 24.6382 LDB: ============= START OF LOAD BALANCING ============== 14179.9 LDB: ============== END OF LOAD BALANCING =============== 14179.9 LDB: =============== DONE WITH MIGRATION ================ 14179.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14180.3 LDB: Largest compute 2551 load 0.038810 is 12.9% of average load 0.301647 LDB: Average compute 0.011367 is 3.8% of average load 0.301647 LDB: TIME 14180.3 LOAD: AVG 0.301647 MAX 0.327428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14180.3 LOAD: AVG 0.301647 MAX 0.327428 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14180.3 LOAD: AVG 0.301647 MAX 0.31966 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14180.3 LDB: =============== DONE WITH MIGRATION ================ 14180.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42741500 396.937 -481.895 -109.173 -481.895 986.457 390.128 -109.173 390.128 270.267 GPRESSURE: 42741500 474.942 -384.935 4.13748 -341.269 921.032 295.291 -40.2819 478.912 359.951 PRESSAVG: 42741500 -76.5773 6.03369 22.5276 6.03369 42.5688 -6.36317 22.5276 -6.36317 -19.7813 GPRESSAVG: 42741500 -75.9616 6.19027 23.7037 6.19671 41.4271 -6.37072 25.1322 -7.50589 -17.7321 TIMING: 42741500 CPU: 14179.8, 0.00908158/step Wall: 14179.8, 0.00908158/step, 18.3107 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42741500 1915.1894 10236.0033 6835.5149 77.5075 -67821.8769 -535.1882 0.0000 0.0000 21921.0843 -27371.7657 309.7779 -49292.8500 -27197.1862 309.3679 551.2202 585.3084 309793.9977 -17.9299 -17.4222 PRESSURE: 42742000 -74.6427 24.393 288.19 24.393 -223.284 -148.138 288.19 -148.138 -208.421 GPRESSURE: 42742000 -90.0943 -172.188 218.037 -70.2042 -246.127 -152.341 93.2805 -407.663 -169.612 PRESSAVG: 42742000 13.3213 -33.1263 14.5411 -33.1263 79.617 31.2939 14.5411 31.2939 15.5075 GPRESSAVG: 42742000 11.2493 -31.5821 13.527 -34.9806 78.9694 30.4211 14.9851 29.8851 14.9562 TIMING: 42742000 CPU: 14184.3, 0.00904332/step Wall: 14184.3, 0.00904332/step, 18.2323 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42742000 1872.9564 10303.2139 6848.8812 78.3873 -67770.7217 -579.2452 0.0000 0.0000 21994.4141 -27252.1140 310.8142 -49246.5281 -27075.5247 310.6051 -168.7826 -168.6111 312001.6803 36.1486 35.0583 PRESSURE: 42742500 -50.8014 -50.5028 -152.342 -50.5028 653.964 302.648 -152.342 302.648 193.714 GPRESSURE: 42742500 41.5425 -33.5198 -263.9 134.724 697.613 196.604 -224.274 124.094 138.859 PRESSAVG: 42742500 -5.68055 -23.5431 24.4757 -23.5431 -44.0379 43.8253 24.4757 43.8253 -32.2082 GPRESSAVG: 42742500 -4.16244 -25.4628 24.6324 -21.8737 -45.4715 45.9882 24.8785 46.2668 -33.9662 TIMING: 42742500 CPU: 14188.8, 0.00895913/step Wall: 14188.8, 0.00895912/step, 18.0613 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42742500 1838.4876 10343.4656 6874.2584 85.3276 -68118.7464 -255.5468 0.0000 0.0000 21976.0616 -27256.6925 310.5548 -49232.7541 -27088.8237 309.7388 265.6256 292.6716 311500.1305 -27.3089 -27.8667 LDB: ============= START OF LOAD BALANCING ============== 14194.3 LDB: ============== END OF LOAD BALANCING =============== 14194.3 LDB: =============== DONE WITH MIGRATION ================ 14194.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14194.7 LDB: Largest compute 2552 load 0.038352 is 12.7% of average load 0.301614 LDB: Average compute 0.011368 is 3.8% of average load 0.301614 LDB: TIME 14194.7 LOAD: AVG 0.301614 MAX 0.326738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14194.7 LOAD: AVG 0.301614 MAX 0.326738 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14194.7 LOAD: AVG 0.301614 MAX 0.319464 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14194.7 LDB: =============== DONE WITH MIGRATION ================ 14194.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42743000 86.1925 52.5871 -28.4534 52.5871 -161.509 -16.5362 -28.4534 -16.5362 -162.472 GPRESSURE: 42743000 161.897 58.9807 -133.836 83.5284 -133.366 -48.5773 68.7492 53.4339 -203.455 PRESSAVG: 42743000 -12.9049 -85.0337 -9.14093 -85.0337 21.9013 -72.3384 -9.14093 -72.3384 -12.8479 GPRESSAVG: 42743000 -12.8514 -86.5823 -9.64785 -87.0762 22.2557 -74.1822 -10.3211 -71.9974 -11.3798 TIMING: 42743000 CPU: 14193.3, 0.00892609/step Wall: 14193.3, 0.00892609/step, 17.9935 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42743000 1867.1513 10419.3435 6843.1819 81.3382 -68033.1728 -579.4454 0.0000 0.0000 21926.8226 -27474.7807 309.8590 -49401.6033 -27302.9890 310.1692 -79.2629 -58.3079 310247.8780 -1.2838 -0.6585 PRESSURE: 42743500 -197.3 -254.44 -345.284 -254.44 -1.71937 -266.581 -345.284 -266.581 -100.091 GPRESSURE: 42743500 -134.782 -318.219 -126.398 -100.48 22.8617 -333.03 -307.73 -178.225 -127.775 PRESSAVG: 42743500 -32.404 -14.3796 11.3856 -14.3796 55.8724 8.25179 11.3856 8.25179 16.4409 GPRESSAVG: 42743500 -34.1206 -11.9617 12.6056 -15.2734 54.9117 7.846 13.7443 6.33007 17.739 TIMING: 42743500 CPU: 14197.7, 0.00891908/step Wall: 14197.7, 0.00891908/step, 17.9781 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42743500 1885.1956 10262.2492 6935.6153 82.5213 -67677.5470 -502.9460 0.0000 0.0000 21957.4819 -27057.4297 310.2923 -49014.9116 -26880.4829 310.3623 -99.7034 -79.8983 312436.6394 13.3031 12.8434 PRESSURE: 42744000 988.21 -115.088 120.581 -115.088 610.427 -258.412 120.581 -258.412 281.838 GPRESSURE: 42744000 995.773 47.9015 189.178 -154.201 616.101 -195.212 48.8785 -190.831 321.016 PRESSAVG: 42744000 -8.88882 29.6432 59.7618 29.6432 0.187714 -0.575804 59.7618 -0.575804 11.788 GPRESSAVG: 42744000 -8.46276 29.5625 59.3939 29.6934 -1.22285 -1.06643 58.7557 -1.29053 11.1049 TIMING: 42744000 CPU: 14202.2, 0.00893963/step Wall: 14202.2, 0.00893963/step, 18.0183 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42744000 1889.6009 10225.5623 6862.9123 77.2045 -67648.6873 -536.7045 0.0000 0.0000 21925.4917 -27204.6200 309.8402 -49130.1117 -27036.1224 310.6292 626.8250 644.2963 311904.3752 1.0290 0.4731 PRESSURE: 42744500 -248.983 136.687 726.876 136.687 598.019 100.094 726.876 100.094 -87.5211 GPRESSURE: 42744500 -95.1424 206.076 702.222 255.616 520.913 108.046 584.209 23.1263 -131.6 PRESSAVG: 42744500 -61.8142 31.6049 46.3212 31.6049 5.62234 58.9709 46.3212 58.9709 7.04235 GPRESSAVG: 42744500 -62.2542 32.9349 46.1288 32.0597 5.13154 58.8593 47.1621 58.5913 6.97281 TIMING: 42744500 CPU: 14206.7, 0.00892804/step Wall: 14206.7, 0.00892804/step, 17.9937 hours remaining, 3701.937500 MB of memory in use. ENERGY: 42744500 1837.1764 10386.1901 6846.3213 93.1372 -67598.3487 -663.6220 0.0000 0.0000 21988.2755 -27110.8702 310.7274 -49099.1457 -26946.6686 309.7512 87.1714 98.0570 311318.5911 -16.3832 -16.7166 LDB: ============= START OF LOAD BALANCING ============== 14208.6 LDB: ============== END OF LOAD BALANCING =============== 14208.6 LDB: =============== DONE WITH MIGRATION ================ 14208.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14209 LDB: Largest compute 104 load 0.037030 is 12.3% of average load 0.300391 LDB: Average compute 0.011322 is 3.8% of average load 0.300391 LDB: TIME 14209 LOAD: AVG 0.300391 MAX 0.328157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3701.94 MB LDB: TIME 14209 LOAD: AVG 0.300391 MAX 0.328157 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: TIME 14209 LOAD: AVG 0.300391 MAX 0.317733 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3701.94 MB LDB: ============== END OF LOAD BALANCING =============== 14209 LDB: =============== DONE WITH MIGRATION ================ 14209 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42745000 WRITING COORDINATES TO RESTART FILE AT STEP 42745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42745000 -104.927 -110.041 -48.6148 -110.041 -253.075 -218.65 -48.6148 -218.65 86.082 GPRESSURE: 42745000 -132.155 -115.333 -192.85 -134.553 -163.791 -265.998 83.3406 17.527 45.848 PRESSAVG: 42745000 -37.3619 51.1485 54.3582 51.1485 54.5712 77.5813 54.3582 77.5813 -5.02551 GPRESSAVG: 42745000 -40.2837 49.909 53.804 50.5424 56.1952 76.2248 52.1257 79.5538 -6.56677 TIMING: 42745000 CPU: 14211.2, 0.00896569/step Wall: 14211.2, 0.00896569/step, 18.0684 hours remaining, 3707.937500 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: 42745000 1836.1828 10454.2489 6791.1244 75.2963 -67936.2521 -525.5884 0.0000 0.0000 21952.1330 -27352.8551 310.2167 -49304.9881 -27188.7982 309.8629 -90.6399 -83.3657 311872.1099 4.0613 3.1149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42745000 PRESSURE: 42745500 74.971 -187.077 -208.331 -187.077 235.361 366.709 -208.331 366.709 -72.9523 GPRESSURE: 42745500 -11.5043 -161.163 -307.516 -312.582 274.087 159.405 -184.899 564.418 -35.4466 PRESSAVG: 42745500 -27.8331 12.7035 -92.947 12.7035 0.639555 45.5095 -92.947 45.5095 38.885 GPRESSAVG: 42745500 -29.0719 11.583 -90.9246 10.8795 1.61885 44.8352 -92.219 45.1315 38.8983 TIMING: 42745500 CPU: 14215.6, 0.00888616/step Wall: 14215.6, 0.00888616/step, 17.9069 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42745500 1864.6539 10298.5493 6857.7287 93.3402 -67928.0489 -495.8624 0.0000 0.0000 22019.8667 -27289.7725 311.1739 -49309.6391 -27111.2565 309.4295 79.1264 75.7120 311261.7972 3.8972 3.8151 PRESSURE: 42746000 -74.8679 528.463 -133.497 528.463 -179.746 -202.837 -133.497 -202.837 495.979 GPRESSURE: 42746000 139.697 98.4111 -76.8922 466.926 -221.871 -46.8644 -172.59 -190.08 367.456 PRESSAVG: 42746000 17.154 -25.6042 16.7725 -25.6042 38.4865 33.2089 16.7725 33.2089 3.82635 GPRESSAVG: 42746000 16.4854 -23.7239 16.8918 -26.1495 37.1516 33.4511 18.6003 34.5906 3.44728 TIMING: 42746000 CPU: 14220, 0.0089025/step Wall: 14220, 0.0089025/step, 17.9385 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42746000 1897.2669 10356.2471 6828.7194 90.2331 -67645.5462 -691.7792 0.0000 0.0000 21946.5986 -27218.2603 310.1385 -49164.8589 -27048.0288 309.6872 80.4550 95.0940 311031.9144 19.8223 19.0281 LDB: ============= START OF LOAD BALANCING ============== 14222.9 LDB: ============== END OF LOAD BALANCING =============== 14222.9 LDB: =============== DONE WITH MIGRATION ================ 14222.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14223.2 LDB: Largest compute 98 load 0.038880 is 12.9% of average load 0.300872 LDB: Average compute 0.011333 is 3.8% of average load 0.300872 LDB: TIME 14223.2 LOAD: AVG 0.300872 MAX 0.322184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14223.2 LOAD: AVG 0.300872 MAX 0.322184 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14223.2 LOAD: AVG 0.300872 MAX 0.318516 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14223.2 LDB: =============== DONE WITH MIGRATION ================ 14223.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42746500 -172.238 194.765 166.286 194.765 -122.18 363.075 166.286 363.075 -87.9176 GPRESSURE: 42746500 -161.786 85.0712 206.048 159.748 -110.463 281.997 -30.9164 302.552 -144.001 PRESSAVG: 42746500 4.92796 69.7333 21.8992 69.7333 -44.4971 35.5086 21.8992 35.5086 -27.0745 GPRESSAVG: 42746500 4.60394 69.0554 23.1929 69.8746 -44.272 35.95 20.3075 35.3734 -27.6006 TIMING: 42746500 CPU: 14224.5, 0.0088705/step Wall: 14224.5, 0.0088705/step, 17.8728 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42746500 1933.8897 10414.2356 6829.3140 85.0683 -67863.2313 -518.2271 0.0000 0.0000 21948.6605 -27170.2904 310.1676 -49118.9509 -27003.1005 310.8401 -127.4452 -138.7499 311343.3141 -22.2145 -22.4229 PRESSURE: 42747000 -221.437 55.8162 -30.8074 55.8162 -355.89 446.826 -30.8074 446.826 77.5911 GPRESSURE: 42747000 -207.27 17.6678 -40.2501 48.2984 -411.027 429.174 -177.411 549.817 119.213 PRESSAVG: 42747000 81.109 -15.8034 8.87334 -15.8034 -6.92754 66.3233 8.87334 66.3233 11.6552 GPRESSAVG: 42747000 81.5169 -15.3798 7.51469 -14.8524 -7.19667 65.3609 10.7668 65.3869 11.6213 TIMING: 42747000 CPU: 14228.9, 0.00888516/step Wall: 14228.9, 0.00888516/step, 17.9011 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42747000 1892.4919 10282.3240 6858.6380 83.2603 -67895.6091 -504.3005 0.0000 0.0000 22184.4268 -27098.7685 313.4993 -49283.1954 -26918.8301 312.1179 -166.5787 -166.3614 311098.7142 28.6122 28.6472 PRESSURE: 42747500 322.595 1.94005 -169.562 1.94005 401.167 296.957 -169.562 296.957 -556.562 GPRESSURE: 42747500 482.467 -199.144 -77.657 32.3998 337.027 201.191 -263.436 350.8 -469.384 PRESSAVG: 42747500 78.2705 -36.2505 -36.6086 -36.2505 -104.717 11.7515 -36.6086 11.7515 4.34514 GPRESSAVG: 42747500 77.662 -37.6119 -35.9711 -36.8018 -103.014 13.7321 -38.2752 14.1181 3.33396 TIMING: 42747500 CPU: 14233.4, 0.00889767/step Wall: 14233.4, 0.00889767/step, 17.9251 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42747500 1907.5514 10336.1333 6822.6100 88.7597 -67883.5537 -506.0032 0.0000 0.0000 22010.8537 -27223.6487 311.0465 -49234.5024 -27049.2531 311.0267 55.7337 116.7034 311949.0406 -7.3671 -7.3392 LDB: ============= START OF LOAD BALANCING ============== 14237.1 LDB: ============== END OF LOAD BALANCING =============== 14237.1 LDB: =============== DONE WITH MIGRATION ================ 14237.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14237.5 LDB: Largest compute 280 load 0.036626 is 12.2% of average load 0.300635 LDB: Average compute 0.011280 is 3.8% of average load 0.300635 LDB: TIME 14237.5 LOAD: AVG 0.300635 MAX 0.321454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14237.5 LOAD: AVG 0.300635 MAX 0.321454 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14237.5 LOAD: AVG 0.300635 MAX 0.318671 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14237.5 LDB: =============== DONE WITH MIGRATION ================ 14237.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42748000 277.378 -126.548 59.9874 -126.548 749.236 -77.4772 59.9874 -77.4772 130.254 GPRESSURE: 42748000 356.723 -345.164 53.2441 -125.371 701.391 53.5475 1.26506 -1.06082 163.238 PRESSAVG: 42748000 -22.2215 6.84183 13.1673 6.84183 1.40413 43.5222 13.1673 43.5222 -2.80297 GPRESSAVG: 42748000 -21.828 6.80159 13.6765 9.46356 1.11885 44.5174 12.558 42.2437 -4.05175 TIMING: 42748000 CPU: 14237.8, 0.00895104/step Wall: 14237.8, 0.00895104/step, 18.0314 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42748000 1875.9165 10297.3748 6903.6010 83.3319 -67457.8211 -523.4905 0.0000 0.0000 21921.2497 -26899.8376 309.7802 -48821.0873 -26724.7311 309.9699 385.6224 407.1169 311708.7906 -7.8735 -8.2536 PRESSURE: 42748500 453.838 -337.271 -253.725 -337.271 -226.936 -345.519 -253.725 -345.519 -444.253 GPRESSURE: 42748500 485.819 -304.948 -234.797 -107.554 -258.768 -379.856 -265.848 -327.503 -404.195 PRESSAVG: 42748500 -43.4541 -63.3281 -33.6409 -63.3281 20.2427 13.5438 -33.6409 13.5438 6.85252 GPRESSAVG: 42748500 -40.7796 -60.2146 -34.1684 -64.4867 19.1679 15.0551 -33.803 15.1679 5.80691 TIMING: 42748500 CPU: 14242.3, 0.00890404/step Wall: 14242.3, 0.00890404/step, 17.9355 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42748500 1841.6693 10393.2627 6842.1582 96.9199 -67391.3570 -788.3408 0.0000 0.0000 21788.5546 -27217.1331 307.9051 -49005.6877 -27037.8386 311.0696 -72.4502 -59.0483 311633.1267 -5.4530 -5.2683 PRESSURE: 42749000 380.208 165.138 -289.849 165.138 262.99 197.314 -289.849 197.314 794.753 GPRESSURE: 42749000 402.517 181.888 -204.303 48.676 283.443 112.361 -408.007 52.2242 757.007 PRESSAVG: 42749000 44.0391 -35.0676 -31.0026 -35.0676 -4.39478 28.5101 -31.0026 28.5101 5.7168 GPRESSAVG: 42749000 44.3471 -37.2098 -30.58 -33.7747 -5.64857 27.1749 -30.4744 27.8497 4.79519 TIMING: 42749000 CPU: 14246.7, 0.00888134/step Wall: 14246.7, 0.00888134/step, 17.8885 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42749000 1869.2558 10291.3450 6833.1619 91.9431 -67697.6218 -491.8907 0.0000 0.0000 21926.8571 -27176.9495 309.8595 -49103.8067 -27005.0078 310.8338 479.3168 480.9887 310432.5421 15.1204 14.4979 LDB: ============= START OF LOAD BALANCING ============== 14251.3 LDB: ============== END OF LOAD BALANCING =============== 14251.3 LDB: =============== DONE WITH MIGRATION ================ 14251.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14251.7 LDB: Largest compute 107 load 0.037136 is 12.4% of average load 0.300234 LDB: Average compute 0.011347 is 3.8% of average load 0.300234 LDB: TIME 14251.7 LOAD: AVG 0.300234 MAX 0.323526 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14251.7 LOAD: AVG 0.300234 MAX 0.323526 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14251.7 LOAD: AVG 0.300234 MAX 0.317786 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14251.7 LDB: =============== DONE WITH MIGRATION ================ 14251.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42749500 228.138 -31.5265 181.552 -31.5265 -276.802 -165.642 181.552 -165.642 -650.066 GPRESSURE: 42749500 53.9564 49.1479 147.997 -179.114 -120.038 -162.812 172.496 -250.254 -553.129 PRESSAVG: 42749500 26.4548 46.4732 -39.7783 46.4732 -69.0768 -17.4849 -39.7783 -17.4849 -5.18017 GPRESSAVG: 42749500 27.3194 48.5916 -39.9644 43.6349 -69.6275 -17.0364 -41.8517 -15.3434 -5.19377 TIMING: 42749500 CPU: 14251.2, 0.00889015/step Wall: 14251.2, 0.00889015/step, 17.905 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42749500 1871.3664 10205.0407 6857.0043 88.4199 -67674.0003 -550.7165 0.0000 0.0000 21929.6278 -27273.2576 309.8986 -49202.8854 -27102.0170 310.8198 -232.9101 -206.4035 311444.1619 -15.9340 -15.8340 WRITING COORDINATES TO DCD FILE AT STEP 42750000 WRITING COORDINATES TO RESTART FILE AT STEP 42750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42750000 213.156 -183.446 174.445 -183.446 -129.876 400.408 174.445 400.408 29.5174 GPRESSURE: 42750000 269.271 140.261 281.702 153.601 -45.0034 418.811 302.826 211.993 -31.1792 PRESSAVG: 42750000 57.2873 -33.3023 -28.0668 -33.3023 -13.1054 35.4262 -28.0668 35.4262 3.42486 GPRESSAVG: 42750000 59.0825 -33.5328 -27.6345 -32.6491 -13.008 35.3319 -29.126 34.8882 1.97895 TIMING: 42750000 CPU: 14255.7, 0.00894992/step Wall: 14255.7, 0.00894992/step, 18.0242 hours remaining, 3707.937500 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: 42750000 1881.5232 10259.7424 6787.6263 94.9721 -67816.6520 -543.3923 0.0000 0.0000 21889.3427 -27446.8376 309.3294 -49336.1803 -27294.4630 309.7545 37.5993 64.3627 310904.1309 15.8689 16.0178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42750000 PRESSURE: 42750500 123.819 192.408 -540.602 192.408 -306.066 -9.76729 -540.602 -9.76729 -544.598 GPRESSURE: 42750500 6.77385 61.0172 -399.353 -30.5008 -186.947 26.0474 -513.916 9.8976 -450.07 PRESSAVG: 42750500 -24.3167 -38.3701 -34.3651 -38.3701 23.3345 -24.9406 -34.3651 -24.9406 6.18713 GPRESSAVG: 42750500 -26.5725 -37.8038 -35.1574 -38.4268 21.8492 -24.1699 -31.4081 -24.8262 5.78511 TIMING: 42750500 CPU: 14260.1, 0.00887604/step Wall: 14260.1, 0.00887604/step, 17.8741 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42750500 1886.4110 10453.5191 6828.1643 74.3455 -67820.2361 -559.2698 0.0000 0.0000 21794.8446 -27342.2213 307.9940 -49137.0659 -27171.9942 310.4593 -242.2817 -210.0808 310250.6063 1.7350 0.3539 LDB: ============= START OF LOAD BALANCING ============== 14265.6 LDB: ============== END OF LOAD BALANCING =============== 14265.6 LDB: =============== DONE WITH MIGRATION ================ 14265.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14265.9 LDB: Largest compute 2598 load 0.036701 is 12.2% of average load 0.300661 LDB: Average compute 0.011352 is 3.8% of average load 0.300661 LDB: TIME 14265.9 LOAD: AVG 0.300661 MAX 0.334054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14266 LOAD: AVG 0.300661 MAX 0.334054 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14266 LOAD: AVG 0.300661 MAX 0.318502 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14266 LDB: =============== DONE WITH MIGRATION ================ 14266 Info: useSync: 1 useProxySync: 0 PRESSURE: 42751000 -494.432 -139.054 -101.823 -139.054 23.8238 -399.825 -101.823 -399.825 -152.021 GPRESSURE: 42751000 -268.894 -97.3574 4.47906 126.192 -65.7351 -430.909 -25.0736 -373.702 -138.93 PRESSAVG: 42751000 42.8181 27.7509 -19.4757 27.7509 -57.6208 29.9042 -19.4757 29.9042 -16.5889 GPRESSAVG: 42751000 44.2684 27.6357 -18.3748 29.0152 -59.4315 30.7866 -20.6582 31.6152 -17.7837 TIMING: 42751000 CPU: 14264.5, 0.00889054/step Wall: 14264.5, 0.00889054/step, 17.9021 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42751000 1862.3120 10352.1599 6867.1788 89.7595 -67376.4320 -877.6496 0.0000 0.0000 21932.8171 -27149.8543 309.9437 -49082.6714 -26981.3473 310.3964 -207.5430 -157.8530 311347.2338 -10.4639 -10.9823 PRESSURE: 42751500 607.319 163.197 49.8563 163.197 -201.824 53.526 49.8563 53.526 504.477 GPRESSURE: 42751500 601.693 79.8422 34.1291 109.834 17.5656 135.369 -64.4391 -2.77838 292.211 PRESSAVG: 42751500 30.0767 -52.1451 91.9012 -52.1451 -54.0147 13.5804 91.9012 13.5804 5.82163 GPRESSAVG: 42751500 28.3299 -51.9066 90.8566 -51.8223 -53.7226 14.2547 91.6588 12.6416 5.26227 TIMING: 42751500 CPU: 14269, 0.0088829/step Wall: 14269, 0.0088829/step, 17.8855 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42751500 1820.0348 10257.2203 6837.7743 81.9529 -67423.6636 -588.5227 0.0000 0.0000 21909.4337 -27105.7705 309.6133 -49015.2042 -26934.7413 310.5035 303.3238 303.8229 312552.0274 -6.0388 -6.7101 PRESSURE: 42752000 -195.112 24.488 -197.185 24.488 -448.537 79.6487 -197.185 79.6487 466.9 GPRESSURE: 42752000 -120.479 -27.219 -75.239 72.2599 -341.865 52.2395 -365.355 131.109 300.688 PRESSAVG: 42752000 22.9533 -16.1171 9.22008 -16.1171 -94.1778 8.88225 9.22008 8.88225 -21.4915 GPRESSAVG: 42752000 22.3282 -15.6766 11.2843 -14.7373 -94.5345 7.61955 10.584 7.93216 -21.5586 TIMING: 42752000 CPU: 14273.4, 0.00885336/step Wall: 14273.4, 0.00885336/step, 17.8248 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42752000 1872.5049 10416.9649 6870.5686 96.7910 -67736.9156 -659.7038 0.0000 0.0000 22020.9005 -27118.8894 311.1885 -49139.7899 -26946.2492 311.0477 -58.9164 -53.8854 311155.9020 -30.9053 -31.2550 PRESSURE: 42752500 -100.536 129.354 -158.817 129.354 -266.026 237.967 -158.817 237.967 60.1936 GPRESSURE: 42752500 -59.285 -201.107 -82.6527 319.567 -355.093 239.727 -197.506 236.487 199.525 PRESSAVG: 42752500 11.7909 -31.9166 45.0978 -31.9166 -19.1896 -5.11717 45.0978 -5.11717 -1.54913 GPRESSAVG: 42752500 12.0684 -32.2772 46.7706 -32.6974 -18.7283 -4.25563 45.4205 -5.6509 -1.78956 TIMING: 42752500 CPU: 14277.9, 0.00893047/step Wall: 14277.9, 0.00893047/step, 17.9788 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42752500 1838.4052 10514.7223 6900.4141 85.7526 -67707.5382 -672.8318 0.0000 0.0000 22174.4106 -26866.6653 313.3578 -49041.0759 -26691.9197 311.6885 -102.1226 -71.6175 311198.2716 -2.9826 -2.8165 LDB: ============= START OF LOAD BALANCING ============== 14279.8 LDB: ============== END OF LOAD BALANCING =============== 14279.8 LDB: =============== DONE WITH MIGRATION ================ 14279.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14280.2 LDB: Largest compute 2520 load 0.037731 is 12.5% of average load 0.300988 LDB: Average compute 0.011354 is 3.8% of average load 0.300988 LDB: TIME 14280.2 LOAD: AVG 0.300988 MAX 0.328197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14280.2 LOAD: AVG 0.300988 MAX 0.328197 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14280.2 LOAD: AVG 0.300988 MAX 0.317576 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14280.2 LDB: =============== DONE WITH MIGRATION ================ 14280.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42753000 7.94155 -380.203 -61.2114 -380.203 -56.6681 10.9538 -61.2114 10.9538 -202.466 GPRESSURE: 42753000 22.5958 -257.183 -63.5956 -353.215 -14.0352 -89.0409 -141.904 96.6158 -166.098 PRESSAVG: 42753000 6.0177 -48.2432 -31.0443 -48.2432 -21.3829 -28.4449 -31.0443 -28.4449 23.0305 GPRESSAVG: 42753000 7.15088 -48.5017 -32.2716 -48.183 -21.6486 -30.545 -31.1934 -29.9301 21.7157 TIMING: 42753000 CPU: 14282.3, 0.00891753/step Wall: 14282.3, 0.00891753/step, 17.9515 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42753000 1927.6798 10276.9024 6857.2767 80.4594 -67776.8238 -634.8890 0.0000 0.0000 22042.8683 -27226.5263 311.4989 -49269.3946 -27055.0867 312.4966 -83.7307 -52.5126 311183.0977 2.5551 2.4060 PRESSURE: 42753500 796.913 76.1012 -115.615 76.1012 153.308 -291.21 -115.615 -291.21 -433.097 GPRESSURE: 42753500 768.379 -40.2894 -7.59965 114.642 91.3219 -204.772 -101.246 -432.709 -305.741 PRESSAVG: 42753500 -2.02408 7.01951 74.8186 7.01951 -38.5781 28.9078 74.8186 28.9078 38.6908 GPRESSAVG: 42753500 -1.47539 7.70879 78.9664 6.80386 -39.3027 28.5238 72.3469 29.481 37.7606 TIMING: 42753500 CPU: 14286.8, 0.00896508/step Wall: 14286.8, 0.00896508/step, 18.046 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42753500 1856.5392 10295.8629 6886.3609 79.1034 -67566.1881 -705.6180 0.0000 0.0000 22017.9654 -27135.9743 311.1470 -49153.9397 -26956.2723 310.9949 172.3744 184.6533 311149.1789 -0.6371 -1.0058 PRESSURE: 42754000 223.857 -70.3308 -135.565 -70.3308 168.311 296.897 -135.565 296.897 19.5195 GPRESSURE: 42754000 288.848 -144.72 -199.29 -107.679 194.665 300.301 -78.3855 207.494 9.28173 PRESSAVG: 42754000 50.6328 -64.254 26.0682 -64.254 -64.8913 -20.7981 26.0682 -20.7981 -15.1163 GPRESSAVG: 42754000 48.7099 -65.8637 24.8617 -65.1719 -64.6834 -20.7711 27.7747 -22.0799 -14.916 TIMING: 42754000 CPU: 14291.3, 0.00889778/step Wall: 14291.3, 0.00889778/step, 17.9092 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42754000 1875.2650 10422.7419 6803.5593 81.6506 -67564.9822 -597.1536 0.0000 0.0000 21939.6734 -27039.2457 310.0406 -48978.9191 -26866.6854 311.2190 137.2291 164.2651 311597.6910 -9.7916 -10.2965 LDB: ============= START OF LOAD BALANCING ============== 14294.1 LDB: ============== END OF LOAD BALANCING =============== 14294.1 LDB: =============== DONE WITH MIGRATION ================ 14294.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14294.5 LDB: Largest compute 2520 load 0.042385 is 14.1% of average load 0.300624 LDB: Average compute 0.011323 is 3.8% of average load 0.300624 LDB: TIME 14294.5 LOAD: AVG 0.300624 MAX 0.327049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14294.5 LOAD: AVG 0.300624 MAX 0.327049 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14294.5 LOAD: AVG 0.300624 MAX 0.318317 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14294.5 LDB: =============== DONE WITH MIGRATION ================ 14294.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42754500 1264.78 192.1 -141.783 192.1 207.566 -37.5108 -141.783 -37.5108 447.643 GPRESSURE: 42754500 1103.12 -8.01326 -97.1026 188.306 439.886 59.5116 -128.79 118.788 422.439 PRESSAVG: 42754500 26.4032 -15.246 -18.8633 -15.246 -72.6287 30.3802 -18.8633 30.3802 -10.5081 GPRESSAVG: 42754500 26.8835 -13.7121 -19.4245 -14.6948 -72.2955 29.7695 -20.5488 28.2783 -10.5174 TIMING: 42754500 CPU: 14295.7, 0.00889774/step Wall: 14295.7, 0.00889774/step, 17.9079 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42754500 1890.1711 10442.8969 6869.3528 82.2429 -67862.0542 -350.9028 0.0000 0.0000 22058.9655 -26869.3279 311.7264 -48928.2934 -26703.4952 311.2417 639.9971 655.1482 310520.0760 -18.9112 -18.6431 WRITING COORDINATES TO DCD FILE AT STEP 42755000 WRITING COORDINATES TO RESTART FILE AT STEP 42755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42755000 -127.033 -20.1202 18.4801 -20.1202 40.6438 55.655 18.4801 55.655 7.75737 GPRESSURE: 42755000 -39.1035 -105.075 -135.713 -34.316 -0.030192 45.7481 -25.449 -16.0104 61.3107 PRESSAVG: 42755000 48.4315 -14.2467 -11.125 -14.2467 -81.5519 11.0573 -11.125 11.0573 -19.537 GPRESSAVG: 42755000 48.2124 -13.4654 -12.4079 -15.9193 -82.0592 9.28049 -11.808 11.2347 -18.0013 TIMING: 42755000 CPU: 14300.2, 0.00890661/step Wall: 14300.2, 0.00890661/step, 17.9246 hours remaining, 3707.937500 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: 42755000 1886.1424 10342.8067 6942.5828 83.2444 -67391.8511 -795.8671 0.0000 0.0000 22029.9060 -26903.0359 311.3157 -48932.9420 -26726.1835 311.5584 -26.2107 7.3923 311882.4217 -17.5524 -17.2827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42755000 PRESSURE: 42755500 -1121.71 194.3 79.5008 194.3 -927.472 264.593 79.5008 264.593 -574.863 GPRESSURE: 42755500 -1024.71 208.542 13.9149 35.1583 -729.989 349.035 -243.17 392.406 -717.055 PRESSAVG: 42755500 -13.9586 -22.3057 -33.4421 -22.3057 14.6569 13.3751 -33.4421 13.3751 -9.79051 GPRESSAVG: 42755500 -12.8666 -22.1334 -34.4182 -20.6623 15.3285 14.2134 -34.5312 12.4558 -11.1194 TIMING: 42755500 CPU: 14304.6, 0.00892882/step Wall: 14304.6, 0.00892882/step, 17.968 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42755500 1918.5196 10346.9609 6853.9328 86.7021 -67531.9509 -807.0015 0.0000 0.0000 21764.6739 -27368.1632 307.5676 -49132.8371 -27197.1719 310.8797 -874.6812 -823.9165 311388.8258 -3.0307 -2.8858 LDB: ============= START OF LOAD BALANCING ============== 14308.4 LDB: ============== END OF LOAD BALANCING =============== 14308.4 LDB: =============== DONE WITH MIGRATION ================ 14308.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14308.7 LDB: Largest compute 98 load 0.038741 is 12.9% of average load 0.299980 LDB: Average compute 0.011311 is 3.8% of average load 0.299980 LDB: TIME 14308.7 LOAD: AVG 0.29998 MAX 0.320534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14308.7 LOAD: AVG 0.29998 MAX 0.320534 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14308.7 LOAD: AVG 0.29998 MAX 0.317916 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14308.7 LDB: =============== DONE WITH MIGRATION ================ 14308.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42756000 -470.911 113.718 -129.609 113.718 48.0917 -105.868 -129.609 -105.868 -777.336 GPRESSURE: 42756000 -576.969 141.596 -154.828 -1.53382 126.331 -45.4332 -212.536 181.12 -691.78 PRESSAVG: 42756000 -16.5991 -4.57058 1.32333 -4.57058 -74.7242 -28.7033 1.32333 -28.7033 1.72493 GPRESSAVG: 42756000 -15.79 -3.55063 2.33561 -7.42384 -74.4036 -29.066 -0.433586 -29.0548 3.58636 TIMING: 42756000 CPU: 14309.1, 0.00897351/step Wall: 14309.1, 0.00897351/step, 18.0567 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42756000 1872.1189 10291.1548 6831.1888 82.8698 -67393.1659 -611.5305 0.0000 0.0000 21859.3980 -27067.9660 308.9062 -48927.3640 -26898.6900 310.0529 -400.0519 -380.8061 311955.2743 -29.8661 -28.8691 PRESSURE: 42756500 124.552 401.275 -146.06 401.275 13.9996 -30.7119 -146.06 -30.7119 -173.267 GPRESSURE: 42756500 227.217 223.937 -125.335 474.243 -24.1243 -16.3701 106.006 28.8549 -231.408 PRESSAVG: 42756500 2.56517 -49.548 -1.87533 -49.548 -42.6066 25.7906 -1.87533 25.7906 1.894 GPRESSAVG: 42756500 2.41541 -49.3435 -2.78663 -49.7917 -43.4654 26.2549 -1.64885 23.7259 0.89285 TIMING: 42756500 CPU: 14313.6, 0.00889892/step Wall: 14313.6, 0.00889892/step, 17.9054 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42756500 1850.7445 10401.5806 6838.0376 89.6481 -67589.3046 -780.9129 0.0000 0.0000 21948.6822 -27241.5244 310.1679 -49190.2066 -27064.1434 309.3585 -11.5718 -9.4384 311817.5561 -12.7158 -13.3857 PRESSURE: 42757000 -148.263 60.0382 93.2462 60.0382 -154.446 73.8742 93.2462 73.8742 -198.344 GPRESSURE: 42757000 -86.6483 43.3587 61.169 117.199 -72.2545 91.2915 30.995 53.1339 -282.043 PRESSAVG: 42757000 10.4482 -50.9376 43.3214 -50.9376 28.7511 -16.1832 43.3214 -16.1832 64.5611 GPRESSAVG: 42757000 7.88135 -50.5889 41.6343 -50.0257 28.5055 -16.7126 42.81 -14.483 65.405 TIMING: 42757000 CPU: 14318, 0.00894004/step Wall: 14318, 0.00894004/step, 17.9869 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42757000 1889.5428 10374.6960 6857.0499 84.3323 -67780.3530 -534.1752 0.0000 0.0000 22012.9853 -27095.9218 311.0766 -49108.9071 -26931.3053 311.4387 -167.0177 -146.9819 311447.6153 34.5868 33.9306 LDB: ============= START OF LOAD BALANCING ============== 14322.7 LDB: ============== END OF LOAD BALANCING =============== 14322.7 LDB: =============== DONE WITH MIGRATION ================ 14322.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14323 LDB: Largest compute 2616 load 0.038990 is 12.9% of average load 0.301367 LDB: Average compute 0.011349 is 3.8% of average load 0.301367 LDB: TIME 14323 LOAD: AVG 0.301367 MAX 0.331557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14323 LOAD: AVG 0.301367 MAX 0.331557 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14323 LOAD: AVG 0.301367 MAX 0.319408 PROXIES: TOTAL 1101 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14323 LDB: =============== DONE WITH MIGRATION ================ 14323 Info: useSync: 1 useProxySync: 0 PRESSURE: 42757500 -118.194 -190.882 -197.63 -190.882 33.6197 -65.9801 -197.63 -65.9801 227.616 GPRESSURE: 42757500 -67.3221 -111.272 -287.219 -11.6202 43.9001 -169.136 23.4737 -290.127 253.299 PRESSAVG: 42757500 -17.9483 -21.3136 17.6132 -21.3136 7.68011 11.5022 17.6132 11.5022 -29.6991 GPRESSAVG: 42757500 -16.2576 -21.7196 16.8179 -18.7993 7.05135 12.1439 17.748 13.1269 -30.4045 TIMING: 42757500 CPU: 14322.5, 0.00895025/step Wall: 14322.5, 0.00895025/step, 18.0062 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42757500 1860.8852 10325.3003 6860.0184 95.4096 -67803.5791 -534.3043 0.0000 0.0000 21822.9603 -27373.3097 308.3913 -49196.2700 -27205.2254 310.1118 47.6805 76.6256 311800.6254 -13.3224 -13.2036 PRESSURE: 42758000 449.889 -185.065 -191.035 -185.065 -233.362 -10.2297 -191.035 -10.2297 1225.35 GPRESSURE: 42758000 482.807 -110.597 -53.1314 -126.628 -29.7219 30.9051 -385.139 215.755 1103.22 PRESSAVG: 42758000 82.6129 36.9377 47.921 36.9377 -80.8098 -40.1177 47.921 -40.1177 -28.9177 GPRESSAVG: 42758000 81.6832 33.5141 49.9052 36.6428 -80.8842 -43.2377 45.3551 -40.7461 -27.7193 TIMING: 42758000 CPU: 14327, 0.00889723/step Wall: 14327, 0.00889723/step, 17.8983 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42758000 1884.3592 10281.4646 6904.0959 80.3918 -67621.4526 -631.3230 0.0000 0.0000 22010.0953 -27092.3688 311.0358 -49102.4641 -26921.3084 310.4560 480.6260 518.7686 311515.0469 -9.0382 -8.9735 PRESSURE: 42758500 186.901 -441.471 -162.629 -441.471 -17.7185 22.8638 -162.629 22.8638 -163.413 GPRESSURE: 42758500 134.826 -309.892 -164.689 -403.333 27.3707 14.3608 -209.19 -78.0426 -138.398 PRESSAVG: 42758500 81.351 20.546 21.3878 20.546 -81.3813 11.704 21.3878 11.704 6.00635 GPRESSAVG: 42758500 82.236 21.0959 20.9299 21.7905 -80.2548 13.6474 19.9547 12.0488 5.36337 TIMING: 42758500 CPU: 14331.4, 0.00892997/step Wall: 14331.4, 0.00892997/step, 17.9629 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42758500 1913.7904 10289.1027 6835.6300 82.6096 -67699.2583 -727.2464 0.0000 0.0000 21832.9355 -27472.4365 308.5322 -49305.3720 -27303.4194 309.8765 1.9233 7.9329 311568.1943 1.9920 2.4482 LDB: ============= START OF LOAD BALANCING ============== 14336.9 LDB: ============== END OF LOAD BALANCING =============== 14336.9 LDB: =============== DONE WITH MIGRATION ================ 14336.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14337.3 LDB: Largest compute 136 load 0.038256 is 12.7% of average load 0.301375 LDB: Average compute 0.011351 is 3.8% of average load 0.301375 LDB: TIME 14337.3 LOAD: AVG 0.301375 MAX 0.329392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14337.3 LOAD: AVG 0.301375 MAX 0.329392 PROXIES: TOTAL 1101 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14337.3 LOAD: AVG 0.301375 MAX 0.319417 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14337.3 LDB: =============== DONE WITH MIGRATION ================ 14337.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42759000 -241.594 24.4226 -140.377 24.4226 -255.531 354.954 -140.377 354.954 -556.464 GPRESSURE: 42759000 -296.519 100.606 -274.51 -179.996 -215.653 180.999 71.9764 425.654 -456.103 PRESSAVG: 42759000 -25.2251 -50.2477 70.967 -50.2477 -24.4013 16.657 70.967 16.657 23.5605 GPRESSAVG: 42759000 -23.0991 -49.767 72.4695 -52.4446 -22.622 16.7569 73.0729 16.5108 23.1946 TIMING: 42759000 CPU: 14335.9, 0.00891718/step Wall: 14335.9, 0.00891718/step, 17.9359 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42759000 1869.8823 10294.8527 6845.0265 94.9538 -67639.1610 -741.8905 0.0000 0.0000 21730.8442 -27545.4920 307.0895 -49276.3362 -27380.3748 308.7375 -351.1961 -322.7586 311189.3832 -8.6886 -7.5089 PRESSURE: 42759500 -75.2101 59.6778 130.596 59.6778 -568.353 203.588 130.596 203.588 142.79 GPRESSURE: 42759500 -59.5532 145.639 -5.31395 -149.136 -516.686 219.266 -10.927 236.215 144.228 PRESSAVG: 42759500 41.7137 -90.5115 -17.595 -90.5115 -50.5627 11.2918 -17.595 11.2918 -10.4896 GPRESSAVG: 42759500 42.444 -91.4758 -18.5695 -89.1584 -49.4998 10.3639 -18.4623 9.60152 -11.2427 TIMING: 42759500 CPU: 14340.3, 0.00892068/step Wall: 14340.3, 0.00892068/step, 17.9417 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42759500 1855.3020 10304.2927 6885.0485 90.6910 -67797.5841 -594.6457 0.0000 0.0000 21531.4474 -27725.4481 304.2718 -49256.8955 -27553.1876 308.2612 -166.9244 -144.0036 310559.5870 -6.4462 -6.0995 WRITING COORDINATES TO DCD FILE AT STEP 42760000 WRITING COORDINATES TO RESTART FILE AT STEP 42760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42760000 75.0558 -227.733 276.252 -227.733 -313.696 205.923 276.252 205.923 233.037 GPRESSURE: 42760000 12.0181 -273.454 203.785 -106.782 -213.159 237.004 258.765 309.445 242.548 PRESSAVG: 42760000 -62.0573 -63.7855 -4.67024 -63.7855 46.0205 6.45761 -4.67024 6.45761 37.5019 GPRESSAVG: 42760000 -60.0255 -63.5173 -3.59696 -65.3492 46.4265 8.95634 -3.59874 5.71989 38.0331 TIMING: 42760000 CPU: 14344.8, 0.00888461/step Wall: 14344.8, 0.00888461/step, 17.8679 hours remaining, 3707.937500 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: 42760000 1857.9097 10158.9977 6838.2591 71.7966 -67368.2811 -792.6204 0.0000 0.0000 21623.5106 -27610.4278 305.5727 -49233.9384 -27447.9095 307.0772 -1.8678 13.8023 310974.0879 7.1551 8.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42760000 WRITING VELOCITIES TO RESTART FILE AT STEP 42760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42760500 -157.376 -200.351 393.285 -200.351 -247.828 -316.933 393.285 -316.933 32.8931 GPRESSURE: 42760500 -242.377 -240.082 337.983 -89.6493 -103.06 -265.525 141.806 -135.151 47.0974 PRESSAVG: 42760500 -2.28947 -55.9942 4.71647 -55.9942 42.0844 7.0759 4.71647 7.0759 -31.3785 GPRESSAVG: 42760500 -1.68519 -55.2828 3.78963 -55.8495 43.3541 3.98507 5.69222 8.3349 -31.1199 TIMING: 42760500 CPU: 14349.2, 0.0088998/step Wall: 14349.2, 0.0088998/step, 17.8973 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42760500 1932.6499 10328.3611 6833.8004 78.1495 -67874.1357 -467.3001 0.0000 0.0000 21825.3355 -27343.1394 308.4248 -49168.4749 -27182.1020 308.4414 -124.1036 -99.4465 311794.9583 2.8055 3.5163 LDB: ============= START OF LOAD BALANCING ============== 14351.2 LDB: ============== END OF LOAD BALANCING =============== 14351.2 LDB: =============== DONE WITH MIGRATION ================ 14351.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14351.6 LDB: Largest compute 98 load 0.038054 is 12.7% of average load 0.299151 LDB: Average compute 0.011290 is 3.8% of average load 0.299151 LDB: TIME 14351.6 LOAD: AVG 0.299151 MAX 0.32492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14351.6 LOAD: AVG 0.299151 MAX 0.32492 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14351.6 LOAD: AVG 0.299151 MAX 0.316819 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14351.6 LDB: =============== DONE WITH MIGRATION ================ 14351.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42761000 -240.24 -299.587 -47.2154 -299.587 81.2845 -37.4413 -47.2154 -37.4413 -542.157 GPRESSURE: 42761000 -121.447 -388.594 -30.2347 -64.2145 123.694 -28.3387 19.4799 -129.382 -604.855 PRESSAVG: 42761000 -85.7416 53.7584 -2.63309 53.7584 76.6271 19.2671 -2.63309 19.2671 2.56587 GPRESSAVG: 42761000 -83.8367 54.2238 -0.369079 54.0756 76.6674 19.0327 -5.72147 15.4883 2.7095 TIMING: 42761000 CPU: 14353.7, 0.00890651/step Wall: 14353.7, 0.00890651/step, 17.9095 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42761000 1863.5565 10475.1080 6859.6261 97.4644 -67333.1005 -876.4726 0.0000 0.0000 21849.2745 -27064.5435 308.7631 -48913.8180 -26895.2060 309.8702 -233.7042 -200.8693 312804.4880 -2.1829 -1.4866 PRESSURE: 42761500 -24.8425 -315.207 145.453 -315.207 595.45 9.49948 145.453 9.49948 -176.262 GPRESSURE: 42761500 -51.6218 -422.527 83.1886 -95.8386 566.766 152.014 115.956 -22.0898 -96.7453 PRESSAVG: 42761500 -26.0451 4.67545 21.7407 4.67545 59.9464 -6.95016 21.7407 -6.95016 -3.60979 GPRESSAVG: 42761500 -24.3774 3.98652 21.4117 4.22582 58.2355 -5.70056 21.6637 -6.46281 -4.8515 TIMING: 42761500 CPU: 14358.2, 0.00895488/step Wall: 14358.2, 0.00895488/step, 18.0055 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42761500 1913.8892 10369.6930 6858.1942 93.5112 -68164.1794 -394.9360 0.0000 0.0000 22075.7687 -27248.0591 311.9638 -49323.8278 -27079.0828 310.9338 131.4483 139.4662 310116.7256 10.0972 9.6689 PRESSURE: 42762000 -241.448 -2.15857 -2.68838 -2.15857 -876.487 -27.6112 -2.68838 -27.6112 -542.516 GPRESSURE: 42762000 -180.808 23.1681 -27.965 93.0234 -852.421 -70.1414 42.3593 249.922 -659.384 PRESSAVG: 42762000 9.36874 -19.2416 22.2806 -19.2416 -7.23701 -32.1683 22.2806 -32.1683 -16.2897 GPRESSAVG: 42762000 10.0636 -17.6286 19.7146 -19.7265 -6.61353 -32.8381 23.3283 -29.4625 -16.848 TIMING: 42762000 CPU: 14362.7, 0.00902863/step Wall: 14362.7, 0.00902863/step, 18.1526 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42762000 1872.6674 10389.7718 6817.8270 81.5404 -67453.9773 -932.8176 0.0000 0.0000 22006.8091 -27218.1792 310.9893 -49224.9883 -27055.4428 309.7184 -553.4834 -564.2043 311749.0770 -4.7193 -4.4660 LDB: ============= START OF LOAD BALANCING ============== 14365.5 LDB: ============== END OF LOAD BALANCING =============== 14365.5 LDB: =============== DONE WITH MIGRATION ================ 14365.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14365.9 LDB: Largest compute 280 load 0.037628 is 12.5% of average load 0.300750 LDB: Average compute 0.011355 is 3.8% of average load 0.300750 LDB: TIME 14365.9 LOAD: AVG 0.30075 MAX 0.328868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14365.9 LOAD: AVG 0.30075 MAX 0.328868 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14365.9 LOAD: AVG 0.30075 MAX 0.317793 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14365.9 LDB: =============== DONE WITH MIGRATION ================ 14365.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42762500 78.2074 -583.484 305.875 -583.484 -39.1446 -374.704 305.875 -374.704 -245.554 GPRESSURE: 42762500 103.608 -506.396 159.894 -457.488 113.223 -127.159 512.252 -230.875 -348.151 PRESSAVG: 42762500 55.6077 33.5204 -79.4718 33.5204 -0.45844 -27.9492 -79.4718 -27.9492 -15.6188 GPRESSAVG: 42762500 53.688 34.1515 -80.0149 34.9849 -0.768744 -28.4937 -79.4954 -28.6291 -15.3126 TIMING: 42762500 CPU: 14367.2, 0.0090058/step Wall: 14367.2, 0.0090058/step, 18.1054 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42762500 1865.8131 10342.6278 6867.4548 75.5355 -67565.1787 -696.3529 0.0000 0.0000 21773.2092 -27336.8912 307.6882 -49110.1004 -27160.2550 310.2269 -68.8306 -43.7734 311462.9750 13.1768 12.5356 PRESSURE: 42763000 -85.2813 151.082 208.32 151.082 313.934 -6.25232 208.32 -6.25232 -418.242 GPRESSURE: 42763000 87.8619 167.056 261.811 241.978 371.641 162.345 31.7248 -99.2187 -550.805 PRESSAVG: 42763000 -53.3333 -30.0673 39.9499 -30.0673 76.8232 -4.88372 39.9499 -4.88372 -27.7608 GPRESSAVG: 42763000 -51.055 -31.6902 40.7949 -30.4387 77.4684 -3.59078 39.1648 -3.93892 -27.5636 TIMING: 42763000 CPU: 14371.6, 0.00891717/step Wall: 14371.6, 0.00891717/step, 17.926 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42763000 1892.8103 10435.0803 6841.9920 73.2803 -67656.9016 -537.9905 0.0000 0.0000 21819.1740 -27132.5552 308.3378 -48951.7292 -26968.0420 309.6312 -63.1964 -30.4342 311208.6703 -1.4236 -0.3834 PRESSURE: 42763500 -494.791 -202.501 -59.2945 -202.501 110.457 -75.9723 -59.2945 -75.9723 -5.58525 GPRESSURE: 42763500 -411.499 -207.799 -61.1534 -119.71 189.997 -186.215 -127.648 -73.7234 -45.6391 PRESSAVG: 42763500 -7.93605 -21.76 68.6874 -21.76 49.3351 -45.8741 68.6874 -45.8741 9.63562 GPRESSAVG: 42763500 -8.76329 -23.039 69.5332 -21.6159 49.6069 -46.2123 68.4998 -44.4362 10.8733 TIMING: 42763500 CPU: 14376.1, 0.00889947/step Wall: 14376.1, 0.00889946/step, 17.8892 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42763500 1841.9463 10446.6322 6845.7290 91.1881 -67748.9555 -617.7680 0.0000 0.0000 22067.3908 -27073.8371 311.8454 -49141.2280 -26906.0822 311.3225 -129.9731 -89.0469 310519.6563 17.0116 17.2390 LDB: ============= START OF LOAD BALANCING ============== 14379.8 LDB: ============== END OF LOAD BALANCING =============== 14379.8 LDB: =============== DONE WITH MIGRATION ================ 14379.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14380.2 LDB: Largest compute 2605 load 0.036625 is 12.2% of average load 0.301388 LDB: Average compute 0.011359 is 3.8% of average load 0.301388 LDB: TIME 14380.2 LOAD: AVG 0.301388 MAX 0.322157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14380.2 LOAD: AVG 0.301388 MAX 0.322157 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14380.2 LOAD: AVG 0.301388 MAX 0.319415 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14380.2 LDB: =============== DONE WITH MIGRATION ================ 14380.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42764000 -808.331 106.851 -57.71 106.851 -939.575 2.34664 -57.71 2.34664 -658.354 GPRESSURE: 42764000 -827.444 114.173 -32.6375 56.9519 -925.823 88.9368 14.2819 -152.595 -516.077 PRESSAVG: 42764000 -25.9164 40.1777 -14.8593 40.1777 51.4377 -15.0009 -14.8593 -15.0009 18.7896 GPRESSAVG: 42764000 -24.8357 39.2311 -11.7117 39.0328 50.267 -12.3682 -15.0555 -14.8982 20.827 TIMING: 42764000 CPU: 14380.6, 0.00891436/step Wall: 14380.6, 0.00891436/step, 17.9179 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42764000 1882.9348 10376.2511 6874.6611 75.1978 -67568.0060 -627.4521 0.0000 0.0000 21959.4737 -27026.9396 310.3204 -48986.4133 -26852.2379 310.5035 -802.0865 -756.4479 312426.1446 14.7703 15.4194 PRESSURE: 42764500 181.859 -550.669 -204.684 -550.669 -309.951 -152.899 -204.684 -152.899 65.5761 GPRESSURE: 42764500 41.1871 -473.919 -341.518 -667.85 -132.265 70.2815 -161.685 -323.604 96.5646 PRESSAVG: 42764500 -54.0535 2.23567 -8.24995 2.23567 65.1532 5.64185 -8.24995 5.64185 -12.5752 GPRESSAVG: 42764500 -53.9527 2.01094 -8.81822 4.15362 64.1466 5.09146 -9.51281 4.31737 -12.9194 TIMING: 42764500 CPU: 14385, 0.00885544/step Wall: 14385, 0.00885544/step, 17.7982 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42764500 1862.7336 10357.0877 6832.0070 84.5032 -67624.0624 -667.0583 0.0000 0.0000 22056.4364 -27098.3528 311.6906 -49154.7892 -26928.3173 311.1615 -20.8388 1.8291 309985.3360 -0.4918 -0.9085 WRITING COORDINATES TO DCD FILE AT STEP 42765000 WRITING COORDINATES TO RESTART FILE AT STEP 42765000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42765000 139.877 478.663 -26.5155 478.663 295.544 -312.59 -26.5155 -312.59 145.151 GPRESSURE: 42765000 221.446 347.492 52.4714 404.451 324.952 -169.099 -148.213 -321.17 123.335 PRESSAVG: 42765000 -45.2698 -47.5479 -10.3723 -47.5479 1.17128 30.4658 -10.3723 30.4658 2.01192 GPRESSAVG: 42765000 -45.6766 -47.7631 -10.0989 -48.4599 1.05287 30.1672 -9.90428 30.5664 2.96977 TIMING: 42765000 CPU: 14389.5, 0.00895691/step Wall: 14389.5, 0.00895691/step, 18.0009 hours remaining, 3707.937500 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: 42765000 1845.1403 10456.3058 6816.9728 66.9137 -68023.9295 -557.8474 0.0000 0.0000 21915.3814 -27481.0631 309.6973 -49396.4444 -27309.9991 310.0510 193.5240 223.2444 308460.1883 -14.0289 -13.8846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42765000 WRITING VELOCITIES TO RESTART FILE AT STEP 42765000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14394.1 LDB: ============== END OF LOAD BALANCING =============== 14394.1 LDB: =============== DONE WITH MIGRATION ================ 14394.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14394.5 LDB: Largest compute 2520 load 0.037737 is 12.5% of average load 0.301954 LDB: Average compute 0.011382 is 3.8% of average load 0.301954 LDB: TIME 14394.5 LOAD: AVG 0.301954 MAX 0.325557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14394.5 LOAD: AVG 0.301954 MAX 0.325557 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14394.5 LOAD: AVG 0.301954 MAX 0.32007 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14394.5 LDB: =============== DONE WITH MIGRATION ================ 14394.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42765500 -54.0454 -502.103 -18.5861 -502.103 324.595 214.548 -18.5861 214.548 17.9391 GPRESSURE: 42765500 5.49611 -405.412 -31.5432 -344.578 283.965 42.8367 -55.3918 512.755 32.4482 PRESSAVG: 42765500 11.8926 -40.7621 -37.2919 -40.7621 57.226 15.0906 -37.2919 15.0906 -1.94426 GPRESSAVG: 42765500 13.1741 -40.6839 -37.8716 -40.6891 59.2668 14.0307 -35.9321 14.5303 -4.88794 TIMING: 42765500 CPU: 14394, 0.00899407/step Wall: 14394, 0.00899407/step, 18.0743 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42765500 1836.7570 10283.2897 6811.8400 89.2296 -67893.1577 -626.0956 0.0000 0.0000 21934.8758 -27563.2612 309.9728 -49498.1369 -27389.0003 308.8008 96.1629 107.3033 308915.4188 22.3915 22.5176 PRESSURE: 42766000 -15.9468 99.5881 177.584 99.5881 -682.674 3.32841 177.584 3.32841 -455.147 GPRESSURE: 42766000 5.0141 143.94 211.182 73.943 -620.068 117.701 170.162 26.3713 -537.265 PRESSAVG: 42766000 62.6771 10.3141 38.8867 10.3141 -62.9028 13.0112 38.8867 13.0112 -35.5621 GPRESSAVG: 42766000 63.3789 7.74395 37.3915 10.3911 -61.6874 11.1738 38.4879 14.2504 -34.5083 TIMING: 42766000 CPU: 14398.4, 0.00892984/step Wall: 14398.4, 0.00892984/step, 17.944 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42766000 1934.5776 10340.1009 6799.0967 87.4048 -67622.2483 -657.7281 0.0000 0.0000 21885.3985 -27233.3979 309.2736 -49118.7964 -27065.5376 309.5445 -384.5890 -384.1063 311362.3402 -11.9293 -10.9390 PRESSURE: 42766500 -116.751 181.267 5.42769 181.267 -281.634 445.264 5.42769 445.264 -203.704 GPRESSURE: 42766500 -115.787 181.375 119.906 103.515 -227.444 356.899 42.7702 412.391 -183.297 PRESSAVG: 42766500 25.4262 -34.0147 -15.9728 -34.0147 -60.4818 12.4894 -15.9728 12.4894 11.9401 GPRESSAVG: 42766500 25.3062 -35.0675 -15.1777 -33.0628 -60.449 13.7802 -15.2892 10.7667 14.0591 TIMING: 42766500 CPU: 14403, 0.00906428/step Wall: 14403, 0.00906428/step, 18.2129 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42766500 1909.4510 10371.9466 6759.2675 73.1943 -67855.3447 -499.2604 0.0000 0.0000 21964.8828 -27275.8629 310.3968 -49240.7456 -27099.3075 309.8107 -200.6964 -175.5092 310688.5832 -7.7052 -7.0279 LDB: ============= START OF LOAD BALANCING ============== 14408.5 LDB: ============== END OF LOAD BALANCING =============== 14408.5 LDB: =============== DONE WITH MIGRATION ================ 14408.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14408.8 LDB: Largest compute 130 load 0.041454 is 13.8% of average load 0.301445 LDB: Average compute 0.011372 is 3.8% of average load 0.301445 LDB: TIME 14408.9 LOAD: AVG 0.301445 MAX 0.321765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14408.9 LOAD: AVG 0.301445 MAX 0.321765 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14408.9 LOAD: AVG 0.301445 MAX 0.318835 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14408.9 LDB: =============== DONE WITH MIGRATION ================ 14408.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42767000 372.26 41.0423 -450.198 41.0423 -267.791 -343.896 -450.198 -343.896 -224.97 GPRESSURE: 42767000 414.094 172.528 -382.904 -85.1129 -247.976 -186.574 -145.535 -220.567 -276.574 PRESSAVG: 42767000 27.5813 -50.6419 -22.244 -50.6419 -14.9585 -36.1682 -22.244 -36.1682 8.03404 GPRESSAVG: 42767000 27.0929 -49.5702 -22.8073 -50.6461 -13.1507 -35.9296 -21.9182 -36.4252 7.8812 TIMING: 42767000 CPU: 14407.4, 0.00898061/step Wall: 14407.4, 0.00898061/step, 18.0435 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42767000 1800.3894 10408.4237 6857.7649 87.2853 -67696.4726 -709.3227 0.0000 0.0000 21852.7084 -27399.2236 308.8117 -49251.9321 -27230.2407 310.3945 -40.1671 -36.8189 311186.6224 6.8856 7.2745 PRESSURE: 42767500 522.634 290.204 -126.047 290.204 9.91836 -37.0075 -126.047 -37.0075 760.207 GPRESSURE: 42767500 447.44 108.749 -179.627 214.054 41.8965 -63.763 -118.739 -246.046 814.455 PRESSAVG: 42767500 -6.12221 1.59481 -10.6995 1.59481 30.3384 29.0489 -10.6995 29.0489 27.7174 GPRESSAVG: 42767500 -6.31679 1.10876 -9.46037 1.67831 29.4184 27.0202 -10.5459 30.3496 26.1889 TIMING: 42767500 CPU: 14411.9, 0.00889952/step Wall: 14411.9, 0.00889952/step, 17.8794 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42767500 1880.2772 10278.3758 6809.0800 83.0971 -67547.5374 -633.5851 0.0000 0.0000 21687.8520 -27442.4406 306.4820 -49130.2926 -27275.7084 308.9362 430.9197 434.5971 310773.2471 17.3112 16.4302 PRESSURE: 42768000 264.745 56.021 -213.941 56.021 233.956 -350.038 -213.941 -350.038 231.766 GPRESSURE: 42768000 311.983 -123.88 -252.669 -38.7798 302.532 -369.04 13.059 -400.578 172.707 PRESSAVG: 42768000 -34.3664 67.0467 22.6333 67.0467 48.8216 32.3539 22.6333 32.3539 16.34 GPRESSAVG: 42768000 -33.6287 65.2427 23.6459 66.6061 48.0553 29.8234 22.5609 35.3053 17.4712 TIMING: 42768000 CPU: 14416.4, 0.00891542/step Wall: 14416.4, 0.00891543/step, 17.9101 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42768000 1830.7379 10413.7981 6833.1880 94.0013 -67707.5085 -545.7574 0.0000 0.0000 21910.9348 -27170.6058 309.6345 -49081.5406 -27006.0134 308.4285 243.4890 262.4073 311520.7111 10.2650 10.6326 PRESSURE: 42768500 -215.362 -23.3485 242.66 -23.3485 -52.436 -37.8776 242.66 -37.8776 994.575 GPRESSURE: 42768500 -109.974 -38.4664 317.242 82.2517 7.92527 50.7987 133.934 -91.0419 936.056 PRESSAVG: 42768500 65.3361 -38.6075 23.0005 -38.6075 -26.1417 -12.8852 23.0005 -12.8852 24.9244 GPRESSAVG: 42768500 66.0106 -37.8934 21.6805 -38.2618 -26.2641 -12.0916 22.5647 -11.1211 24.9638 TIMING: 42768500 CPU: 14420.8, 0.00894495/step Wall: 14420.8, 0.00894495/step, 17.9682 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42768500 1850.9032 10277.5056 6858.1507 77.9558 -68026.6257 -364.0779 0.0000 0.0000 21842.9144 -27483.2738 308.6733 -49326.1881 -27308.2941 308.8508 242.2588 278.0025 310900.2804 21.3729 21.5701 LDB: ============= START OF LOAD BALANCING ============== 14422.8 LDB: ============== END OF LOAD BALANCING =============== 14422.8 LDB: =============== DONE WITH MIGRATION ================ 14422.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14423.1 LDB: Largest compute 2547 load 0.039692 is 13.2% of average load 0.301045 LDB: Average compute 0.011347 is 3.8% of average load 0.301045 LDB: TIME 14423.1 LOAD: AVG 0.301045 MAX 0.323781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14423.1 LOAD: AVG 0.301045 MAX 0.323781 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14423.1 LOAD: AVG 0.301045 MAX 0.318074 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14423.1 LDB: =============== DONE WITH MIGRATION ================ 14423.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42769000 -62.0075 35.2991 317.892 35.2991 50.0468 -106.581 317.892 -106.581 239.785 GPRESSURE: 42769000 -200.324 156.78 274.799 130.317 184.734 -38.3885 408.22 -121.117 329.691 PRESSAVG: 42769000 31.3668 25.6365 -3.25771 25.6365 12.0431 32.2232 -3.25771 32.2232 -25.6448 GPRESSAVG: 42769000 32.2633 26.49 -0.907167 26.3088 12.1512 32.7483 -5.65038 32.513 -27.4187 TIMING: 42769000 CPU: 14425.3, 0.00895854/step Wall: 14425.3, 0.00895854/step, 17.9942 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42769000 1871.5979 10394.0372 6859.7017 94.4139 -67914.3638 -568.3637 0.0000 0.0000 21950.3601 -27312.6167 310.1916 -49262.9768 -27136.5608 309.9129 75.9414 104.7001 309754.0487 5.9217 5.6653 PRESSURE: 42769500 -497.975 -107.012 -160.286 -107.012 135.327 100.918 -160.286 100.918 43.5594 GPRESSURE: 42769500 -372.847 -121.521 -345.133 -126.478 254.948 154.591 -94.0749 2.8487 -64.1394 PRESSAVG: 42769500 -70.9153 38.9847 42.6192 38.9847 116.437 -10.0451 42.6192 -10.0451 -9.86538 GPRESSAVG: 42769500 -70.1185 38.9285 40.7979 38.434 115.803 -9.40059 42.6895 -10.1509 -10.2931 TIMING: 42769500 CPU: 14429.8, 0.00890366/step Wall: 14429.8, 0.00890366/step, 17.8828 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42769500 1860.3132 10257.6885 6852.1793 89.7786 -67670.1990 -616.2034 0.0000 0.0000 22273.5545 -26952.8883 314.7588 -49226.4428 -26778.7679 311.2988 -106.3628 -60.6792 311669.8512 11.8853 11.7971 WRITING COORDINATES TO DCD FILE AT STEP 42770000 WRITING COORDINATES TO RESTART FILE AT STEP 42770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42770000 435.388 -94.5734 202.891 -94.5734 243.833 82.5912 202.891 82.5912 -63.4329 GPRESSURE: 42770000 389.141 32.0447 94.1203 -173.329 186.863 6.54543 132.698 180.76 66.9769 PRESSAVG: 42770000 -61.1809 -51.8325 -18.6726 -51.8325 34.7816 -15.5957 -18.6726 -15.5957 -21.2241 GPRESSAVG: 42770000 -63.0809 -50.5569 -16.9008 -49.7014 35.8339 -15.6455 -20.5748 -16.6012 -19.7959 TIMING: 42770000 CPU: 14434.3, 0.00900349/step Wall: 14434.3, 0.00900349/step, 18.082 hours remaining, 3707.937500 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: 42770000 1873.0682 10405.9522 6928.6704 80.9031 -67675.6442 -513.8076 0.0000 0.0000 22075.3787 -26825.4792 311.9583 -48900.8579 -26665.2672 311.6873 205.2628 214.3270 312016.0510 -15.8745 -15.6810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42770000 LDB: ============= START OF LOAD BALANCING ============== 14437.1 LDB: ============== END OF LOAD BALANCING =============== 14437.1 LDB: =============== DONE WITH MIGRATION ================ 14437.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14437.5 LDB: Largest compute 2547 load 0.037535 is 12.5% of average load 0.299173 LDB: Average compute 0.011271 is 3.8% of average load 0.299173 LDB: TIME 14437.5 LOAD: AVG 0.299173 MAX 0.31988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14437.5 LOAD: AVG 0.299173 MAX 0.31988 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14437.5 LOAD: AVG 0.299173 MAX 0.317049 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14437.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14437.5 PRESSURE: 42770500 -286.545 164.343 -406.695 164.343 264.882 226.726 -406.695 226.726 309.368 GPRESSURE: 42770500 -168.158 175.233 -442.886 83.2459 273.126 36.7964 -751.526 244.212 329.715 PRESSAVG: 42770500 -54.3671 -55.5482 -52.6833 -55.5482 61.1483 -29.5921 -52.6833 -29.5921 -14.3531 GPRESSAVG: 42770500 -54.1659 -55.0993 -51.7763 -56.4564 59.182 -30.506 -51.9846 -28.048 -13.1378 TIMING: 42770500 CPU: 14438.7, 0.00894565/step Wall: 14438.7, 0.00894565/step, 17.9646 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42770500 1914.4788 10371.8711 6895.2355 81.2312 -67855.7507 -500.4678 0.0000 0.0000 22073.5664 -27019.8356 311.9327 -49093.4020 -26840.6259 311.2812 95.9019 144.8940 311606.9657 -2.5240 -2.7072 PRESSURE: 42771000 -189.622 86.8353 -76.6272 86.8353 -224.565 309.653 -76.6272 309.653 416.703 GPRESSURE: 42771000 -179.252 152.201 -156.206 -70.3713 -186.952 405.251 -149.052 203.343 412.126 PRESSAVG: 42771000 -4.36485 -0.25273 -44.3879 -0.25273 27.7069 -36.1818 -44.3879 -36.1818 -1.53679 GPRESSAVG: 42771000 -6.65543 -1.37782 -46.2777 1.19431 28.8042 -34.023 -45.0154 -36.3536 -1.49467 TIMING: 42771000 CPU: 14443.2, 0.0088639/step Wall: 14443.2, 0.0088639/step, 17.7992 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42771000 1862.1468 10318.0044 6852.8143 87.1075 -67850.0504 -400.6255 0.0000 0.0000 21981.7293 -27148.8736 310.6349 -49130.6030 -26969.8779 311.2709 0.8388 15.3073 312397.4499 7.2684 6.8847 PRESSURE: 42771500 -352.12 -249.444 -135.288 -249.444 448.703 -344.071 -135.288 -344.071 -180.31 GPRESSURE: 42771500 -355.815 -9.63076 -100.557 -8.8832 481.778 -30.9858 -15.4637 -538.987 -112.775 PRESSAVG: 42771500 -28.8725 -58.2754 -37.9604 -58.2754 -3.66551 -61.2497 -37.9604 -61.2497 3.46601 GPRESSAVG: 42771500 -28.9253 -56.285 -39.7526 -59.2364 -4.69508 -61.9769 -36.2927 -62.2625 3.57045 TIMING: 42771500 CPU: 14447.6, 0.00889242/step Wall: 14447.6, 0.00889242/step, 17.8552 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42771500 1844.1137 10271.1796 6830.5640 85.8866 -67803.1591 -454.3698 0.0000 0.0000 21838.1888 -27387.5962 308.6065 -49225.7850 -27204.6872 308.7236 -27.9089 4.3962 311326.1783 -9.6907 -10.0167 LDB: ============= START OF LOAD BALANCING ============== 14451.3 LDB: ============== END OF LOAD BALANCING =============== 14451.3 LDB: =============== DONE WITH MIGRATION ================ 14451.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14451.7 LDB: Largest compute 130 load 0.037546 is 12.5% of average load 0.300159 LDB: Average compute 0.011303 is 3.8% of average load 0.300159 LDB: TIME 14451.7 LOAD: AVG 0.300159 MAX 0.322592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14451.7 LOAD: AVG 0.300159 MAX 0.322592 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14451.7 LOAD: AVG 0.300159 MAX 0.317887 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14451.7 LDB: =============== DONE WITH MIGRATION ================ 14451.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42772000 -157.761 -118.45 115.644 -118.45 11.95 40.01 115.644 40.01 -500.556 GPRESSURE: 42772000 -60.1857 -81.9955 41.1224 79.6295 -26.9053 111.861 121.663 226.758 -438.534 PRESSAVG: 42772000 17.5629 -45.2434 14.9953 -45.2434 17.886 -5.93071 14.9953 -5.93071 8.64296 GPRESSAVG: 42772000 18.8627 -46.6843 14.4801 -45.1305 17.3644 -5.56687 15.7009 -3.91855 8.47116 TIMING: 42772000 CPU: 14452.1, 0.00893403/step Wall: 14452.1, 0.00893403/step, 17.9375 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42772000 1888.0047 10197.0554 6852.4629 94.2705 -67828.3634 -571.3977 0.0000 0.0000 21925.1840 -27442.7836 309.8358 -49367.9676 -27275.1263 308.3206 -215.4556 -175.2085 310473.1243 14.6973 14.8994 PRESSURE: 42772500 49.5482 -154.433 -481.602 -154.433 509.068 -2.81572 -481.602 -2.81572 121.636 GPRESSURE: 42772500 145.95 -157.322 -399.689 1.70465 506.607 8.48106 -184.43 112.574 139.805 PRESSAVG: 42772500 -18.6501 -19.8346 -34.4082 -19.8346 31.0001 -50.9986 -34.4082 -50.9986 -19.0057 GPRESSAVG: 42772500 -18.7989 -20.3362 -35.1179 -20.3798 31.175 -48.6235 -33.6463 -50.3279 -18.6567 TIMING: 42772500 CPU: 14456.5, 0.00887213/step Wall: 14456.5, 0.00887213/step, 17.812 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42772500 1884.3908 10347.7988 6854.8308 83.5708 -67648.4250 -768.4305 0.0000 0.0000 21771.3494 -27474.9149 307.6619 -49246.2642 -27311.9176 307.9727 226.7508 264.1205 309493.7268 -2.2186 -2.0935 PRESSURE: 42773000 -74.8244 -392.571 -474.652 -392.571 172.813 -94.9568 -474.652 -94.9568 132.57 GPRESSURE: 42773000 -2.55154 -227.136 -412.574 -398.047 119.461 -217.228 -599.698 -168.844 112.564 PRESSAVG: 42773000 -90.8938 8.16113 -71.2443 8.16113 51.1148 -41.7195 -71.2443 -41.7195 -15.8728 GPRESSAVG: 42773000 -92.0364 10.3255 -72.3158 10.9349 51.0983 -42.8461 -70.1349 -42.258 -14.8625 TIMING: 42773000 CPU: 14461, 0.00888819/step Wall: 14461, 0.00888819/step, 17.843 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42773000 1908.9456 10289.6946 6829.4315 89.9507 -67881.1630 -447.1988 0.0000 0.0000 21758.6599 -27451.6795 307.4826 -49210.3394 -27277.9201 308.2118 76.8527 76.4910 310563.0234 -18.5506 -18.6002 LDB: ============= START OF LOAD BALANCING ============== 14465.6 LDB: ============== END OF LOAD BALANCING =============== 14465.6 LDB: =============== DONE WITH MIGRATION ================ 14465.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14465.9 LDB: Largest compute 2547 load 0.036561 is 12.1% of average load 0.301080 LDB: Average compute 0.011361 is 3.8% of average load 0.301080 LDB: TIME 14465.9 LOAD: AVG 0.30108 MAX 0.327788 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14465.9 LOAD: AVG 0.30108 MAX 0.327788 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14465.9 LOAD: AVG 0.30108 MAX 0.317686 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14465.9 LDB: =============== DONE WITH MIGRATION ================ 14465.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42773500 -31.7731 46.3664 -194.54 46.3664 -504.281 217.528 -194.54 217.528 -36.075 GPRESSURE: 42773500 8.99348 -9.46639 -133.803 183.415 -362.888 -7.09907 -195.158 289.314 -170.059 PRESSAVG: 42773500 -29.1456 -35.9681 -85.742 -35.9681 -14.5811 -16.5494 -85.742 -16.5494 -5.93562 GPRESSAVG: 42773500 -30.24 -36.6582 -85.4545 -36.7211 -15.1759 -15.9708 -89.0327 -13.6668 -5.83183 TIMING: 42773500 CPU: 14465.4, 0.00892869/step Wall: 14465.4, 0.00892869/step, 17.9231 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42773500 1844.8316 10318.7341 6848.0030 76.4724 -67383.1893 -894.8258 0.0000 0.0000 21926.9189 -27263.0551 309.8604 -49189.9740 -27102.2193 308.8580 -190.7098 -174.6511 310042.6670 -16.5541 -17.0826 PRESSURE: 42774000 -467.214 -63.63 -45.0589 -63.63 -133.745 66.3457 -45.0589 66.3457 -369.374 GPRESSURE: 42774000 -429.497 -38.4772 -54.8091 162.925 -103.691 -10.5868 89.054 197.726 -400.639 PRESSAVG: 42774000 53.2027 5.94572 -14.9403 5.94572 20.8789 32.59 -14.9403 32.59 -7.91686 GPRESSAVG: 42774000 55.4302 9.03887 -15.1919 4.03641 20.6806 34.7266 -14.5221 33.4458 -10.4359 TIMING: 42774000 CPU: 14469.9, 0.00896996/step Wall: 14469.9, 0.00896996/step, 18.0047 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42774000 1925.7558 10431.0225 6837.4624 82.1867 -67565.0253 -724.6045 0.0000 0.0000 21854.1988 -27159.0035 308.8327 -49013.2024 -26981.3611 310.4775 -323.4444 -311.2753 310663.1586 22.0549 21.8917 PRESSURE: 42774500 -152.077 16.4995 -411.41 16.4995 -167.911 223.416 -411.41 223.416 -223.735 GPRESSURE: 42774500 -114.67 50.2334 -434.508 117.355 -286.831 193.642 -225.435 358.296 -95.1019 PRESSAVG: 42774500 11.488 13.5924 -4.08069 13.5924 -43.0799 0.45398 -4.08069 0.45398 -32.7547 GPRESSAVG: 42774500 7.94502 12.035 -3.21452 14.6046 -42.9401 -0.00830255 -2.83975 -0.0517815 -31.2381 TIMING: 42774500 CPU: 14474.4, 0.00890079/step Wall: 14474.4, 0.00890079/step, 17.8646 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42774500 1915.5447 10346.7155 6885.9910 82.1710 -67448.5045 -810.4046 0.0000 0.0000 21792.4414 -27236.0455 307.9600 -49028.4868 -27071.6282 310.0454 -181.2411 -165.5342 311187.5552 -21.4489 -22.0777 LDB: ============= START OF LOAD BALANCING ============== 14479.9 LDB: ============== END OF LOAD BALANCING =============== 14479.9 LDB: =============== DONE WITH MIGRATION ================ 14479.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14480.2 LDB: Largest compute 130 load 0.037111 is 12.3% of average load 0.300633 LDB: Average compute 0.011375 is 3.8% of average load 0.300633 LDB: TIME 14480.2 LOAD: AVG 0.300633 MAX 0.324882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14480.2 LOAD: AVG 0.300633 MAX 0.324882 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14480.2 LOAD: AVG 0.300633 MAX 0.318498 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14480.2 LDB: =============== DONE WITH MIGRATION ================ 14480.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42775000 -551.986 21.5922 -419.497 21.5922 -344.952 -300.583 -419.497 -300.583 120.493 GPRESSURE: 42775000 -509.458 13.1048 -379.755 160.974 -291.365 -446.222 -422.452 -182.896 152.644 PRESSAVG: 42775000 -76.3055 1.51652 5.03805 1.51652 17.9592 63.518 5.03805 63.518 10.2477 GPRESSAVG: 42775000 -75.6029 1.09805 5.94056 -0.142945 16.6324 62.2432 5.57564 62.3057 12.0036 TIMING: 42775000 CPU: 14478.8, 0.00892193/step Wall: 14478.8, 0.00892193/step, 17.9058 hours remaining, 3707.937500 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: 42775000 1843.3773 10243.7553 6844.4702 80.2944 -67583.7154 -710.3895 0.0000 0.0000 21928.0762 -27354.1317 309.8767 -49282.2078 -27182.9922 309.2278 -258.8152 -216.0596 310904.3366 -16.0329 -15.6556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42775000 WRITING COORDINATES TO DCD FILE AT STEP 42775000 WRITING COORDINATES TO RESTART FILE AT STEP 42775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42775500 -42.362 65.4365 382.838 65.4365 -235.596 -148.74 382.838 -148.74 -246.362 GPRESSURE: 42775500 -171.811 -70.7384 317.841 13.9093 -131.954 -209.161 515.294 -41.375 -224.229 PRESSAVG: 42775500 -48.639 0.702162 -51.7468 0.702162 25.463 3.84511 -51.7468 3.84511 21.2329 GPRESSAVG: 42775500 -49.6758 2.20262 -52.725 -1.53315 26.4875 7.03808 -50.8029 5.39711 21.5374 TIMING: 42775500 CPU: 14483.3, 0.00896906/step Wall: 14483.3, 0.00896906/step, 17.9992 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42775500 1864.2752 10460.5716 6895.4462 78.3754 -67710.3705 -673.3893 0.0000 0.0000 21750.6836 -27334.4078 307.3699 -49085.0914 -27161.2902 309.3502 -174.7732 -175.9980 311179.4681 -0.6477 -0.5503 PRESSURE: 42776000 -50.8308 -141.021 107.242 -141.021 348.093 37.0141 107.242 37.0141 857.081 GPRESSURE: 42776000 -1.56981 -85.8643 62.0417 -30.9899 299.415 131.034 165.489 -53.2971 855.705 PRESSAVG: 42776000 -60.4245 41.7292 5.06372 41.7292 52.5632 28.4373 5.06372 28.4373 -10.2893 GPRESSAVG: 42776000 -60.0157 43.2373 5.69161 42.7087 51.7192 26.9704 3.48384 27.4544 -8.91897 TIMING: 42776000 CPU: 14487.8, 0.00895047/step Wall: 14487.8, 0.00895047/step, 17.9606 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42776000 1844.9265 10372.9982 6927.8478 76.2588 -67843.4796 -559.4888 0.0000 0.0000 22038.8447 -27142.0925 311.4420 -49180.9372 -26972.1022 310.1159 384.7811 384.5167 311131.7548 -6.0502 -5.7385 PRESSURE: 42776500 214.598 -88.6345 173.421 -88.6345 21.8419 23.7322 173.421 23.7322 -131.063 GPRESSURE: 42776500 124.916 -87.6567 346.713 -108.138 126.291 174.43 344.712 -46.9147 -114.044 PRESSAVG: 42776500 49.5611 19.1934 -36.443 19.1934 5.13099 64.0057 -36.443 64.0057 -0.0948583 GPRESSAVG: 42776500 48.9883 19.0653 -37.7235 19.9781 6.1122 65.3629 -36.009 63.2114 -1.92938 TIMING: 42776500 CPU: 14492.3, 0.00895064/step Wall: 14492.3, 0.00895065/step, 17.9597 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42776500 1828.1637 10281.0925 6903.8003 78.1572 -67788.9340 -507.9849 0.0000 0.0000 21898.7417 -27306.9634 309.4622 -49205.7051 -27133.4198 310.2283 35.1256 45.7207 312250.1302 18.1991 17.7237 LDB: ============= START OF LOAD BALANCING ============== 14494.2 LDB: ============== END OF LOAD BALANCING =============== 14494.2 LDB: =============== DONE WITH MIGRATION ================ 14494.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14494.6 LDB: Largest compute 136 load 0.039059 is 13.0% of average load 0.299403 LDB: Average compute 0.011318 is 3.8% of average load 0.299403 LDB: TIME 14494.6 LOAD: AVG 0.299403 MAX 0.3294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14494.6 LOAD: AVG 0.299403 MAX 0.3294 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14494.6 LOAD: AVG 0.299403 MAX 0.316832 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14494.6 LDB: =============== DONE WITH MIGRATION ================ 14494.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42777000 -608.743 189.132 -222.407 189.132 365.665 390.331 -222.407 390.331 -474.284 GPRESSURE: 42777000 -533.807 119.551 -167.368 212.987 304.124 336.296 -101.465 433.038 -437.6 PRESSAVG: 42777000 -17.6848 21.249 -1.29519 21.249 -11.9746 99.509 -1.29519 99.509 17.2974 GPRESSAVG: 42777000 -16.2664 21.0853 -2.12691 20.3033 -13.6362 97.2067 -1.60317 101.195 17.7563 TIMING: 42777000 CPU: 14496.7, 0.00893777/step Wall: 14496.7, 0.00893777/step, 17.9326 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42777000 1844.6414 10255.2146 6842.6121 80.7046 -67813.9527 -690.9981 0.0000 0.0000 21849.9588 -27631.8194 308.7728 -49481.7782 -27454.2114 307.7138 -239.1205 -222.4275 310777.9676 -4.1207 -4.0488 PRESSURE: 42777500 424.66 121.959 -685.105 121.959 -1.08984 66.4402 -685.105 66.4402 143.91 GPRESSURE: 42777500 341.433 -35.9435 -675.513 203.364 32.8731 -23.3752 -545.992 47.0946 186.419 PRESSAVG: 42777500 -4.76682 -43.4695 -3.92005 -43.4695 -13.8493 64.9581 -3.92005 64.9581 3.25977 GPRESSAVG: 42777500 -2.15735 -42.426 -2.98013 -44.8497 -13.9808 68.3602 -6.8784 64.642 4.1926 TIMING: 42777500 CPU: 14501.2, 0.00888281/step Wall: 14501.2, 0.00888281/step, 17.8211 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42777500 1864.9312 10325.9659 6877.4488 78.4784 -67790.9292 -554.3350 0.0000 0.0000 22025.2495 -27173.1904 311.2499 -49198.4399 -27010.5411 308.8418 189.1600 186.9083 312175.6595 -5.1188 -3.9819 PRESSURE: 42778000 808.833 39.2998 -211.218 39.2998 49.6339 -196.833 -211.218 -196.833 68.1523 GPRESSURE: 42778000 724.407 156.74 -175.042 20.2523 81.8222 -296.325 -187.678 -13.8659 139.103 PRESSAVG: 42778000 57.4162 -13.124 -16.3843 -13.124 -36.3643 -7.08596 -16.3843 -7.08596 -9.38797 GPRESSAVG: 42778000 58.0067 -14.0178 -15.6953 -11.5604 -36.4713 -7.73308 -16.8779 -4.27267 -8.83687 TIMING: 42778000 CPU: 14505.6, 0.00893054/step Wall: 14505.6, 0.00893054/step, 17.9157 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42778000 1849.2806 10496.9762 6874.3258 87.6766 -68130.2790 -398.9731 0.0000 0.0000 21868.5608 -27352.4321 309.0357 -49220.9929 -27183.0498 310.2485 308.8729 315.1106 311056.0058 3.8880 4.2328 LDB: ============= START OF LOAD BALANCING ============== 14508.5 LDB: ============== END OF LOAD BALANCING =============== 14508.5 LDB: =============== DONE WITH MIGRATION ================ 14508.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14508.8 LDB: Largest compute 118 load 0.038915 is 13.0% of average load 0.299601 LDB: Average compute 0.011315 is 3.8% of average load 0.299601 LDB: TIME 14508.8 LOAD: AVG 0.299601 MAX 0.324947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14508.8 LOAD: AVG 0.299601 MAX 0.324947 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14508.8 LOAD: AVG 0.299601 MAX 0.317364 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14508.8 LDB: =============== DONE WITH MIGRATION ================ 14508.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42778500 220.424 -63.2605 -6.91222 -63.2605 235.53 293.1 -6.91222 293.1 -111.935 GPRESSURE: 42778500 302.556 -7.90834 -77.7297 46.4963 267.614 235.037 65.2024 226.719 -107.676 PRESSAVG: 42778500 66.0895 -38.7457 -61.2605 -38.7457 -45.5794 5.52239 -61.2605 5.52239 22.5261 GPRESSAVG: 42778500 63.6057 -39.0911 -61.7423 -39.9547 -43.6566 7.95362 -60.5747 5.06156 23.1038 TIMING: 42778500 CPU: 14510.1, 0.00889368/step Wall: 14510.1, 0.00889368/step, 17.8405 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42778500 1872.1773 10369.4015 6821.6507 82.2033 -67853.3628 -458.1279 0.0000 0.0000 22053.5915 -27112.4665 311.6504 -49166.0580 -26941.4854 310.0425 114.6730 154.1644 311449.0524 14.3454 14.3510 PRESSURE: 42779000 -195.889 -15.2574 -236.718 -15.2574 -123.774 170.416 -236.718 170.416 237.11 GPRESSURE: 42779000 -148.549 -32.7296 26.4175 -46.7373 -24.1326 248.693 -288.365 388.869 168.437 PRESSAVG: 42779000 45.0993 -61.0063 -2.43282 -61.0063 -11.5786 17.4198 -2.43282 17.4198 -13.8128 GPRESSAVG: 42779000 44.9176 -58.8845 -2.10909 -61.6273 -14.1978 17.4519 -1.42266 17.2235 -14.304 TIMING: 42779000 CPU: 14514.5, 0.00883367/step Wall: 14514.5, 0.00883367/step, 17.7189 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42779000 1855.9630 10397.0490 6828.8152 88.6392 -67784.2045 -674.4124 0.0000 0.0000 21970.1614 -27317.9892 310.4714 -49288.1506 -27150.3439 309.8851 -27.5174 -1.4146 310968.9689 6.5693 5.4719 PRESSURE: 42779500 292.803 460.46 -314.989 460.46 -112.68 -324.692 -314.989 -324.692 -189.505 GPRESSURE: 42779500 342.395 377.732 -324.67 461.025 -171.943 -251.005 -421.34 -446.306 -86.7322 PRESSAVG: 42779500 62.2622 -48.7831 -28.5691 -48.7831 -104.66 21.5285 -28.5691 21.5285 37.0528 GPRESSAVG: 42779500 62.3651 -47.8018 -29.1027 -46.4975 -101.221 22.0134 -29.9794 21.1701 35.8347 TIMING: 42779500 CPU: 14518.9, 0.00887044/step Wall: 14518.9, 0.00887044/step, 17.7914 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42779500 1781.3090 10265.1549 6861.9821 78.7131 -67881.9518 -530.5103 0.0000 0.0000 22069.2045 -27356.0986 311.8711 -49425.3031 -27187.4281 309.5447 -3.1276 27.9064 312051.2315 -1.7817 -1.0070 LDB: ============= START OF LOAD BALANCING ============== 14522.6 LDB: ============== END OF LOAD BALANCING =============== 14522.6 LDB: =============== DONE WITH MIGRATION ================ 14522.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14523 LDB: Largest compute 107 load 0.038143 is 12.7% of average load 0.300298 LDB: Average compute 0.011332 is 3.8% of average load 0.300298 LDB: TIME 14523 LOAD: AVG 0.300298 MAX 0.321585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14523 LOAD: AVG 0.300298 MAX 0.321585 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14523 LOAD: AVG 0.300298 MAX 0.317139 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14523 LDB: =============== DONE WITH MIGRATION ================ 14523 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42780000 WRITING COORDINATES TO RESTART FILE AT STEP 42780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42780000 455.398 200.244 -428.062 200.244 217.678 28.5348 -428.062 28.5348 -456.357 GPRESSURE: 42780000 415.669 6.98741 -238.481 128.407 304.581 -88.6327 -153.511 0.526858 -449.181 PRESSAVG: 42780000 -12.3396 0.0499681 -81.9158 0.0499681 -31.0066 59.8018 -81.9158 59.8018 -8.90138 GPRESSAVG: 42780000 -12.1039 1.23974 -80.8079 -0.20501 -31.7672 59.4893 -82.8061 58.9688 -8.66065 TIMING: 42780000 CPU: 14523.4, 0.00893435/step Wall: 14523.4, 0.00893435/step, 17.9183 hours remaining, 3707.937500 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: 42780000 1923.4854 10411.8500 6852.0062 69.3652 -67820.7020 -660.3810 0.0000 0.0000 21847.0051 -27377.3712 308.7311 -49224.3763 -27201.3027 309.5428 72.2399 90.3561 311046.4325 -17.4159 -17.5106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42780000 WRITING VELOCITIES TO RESTART FILE AT STEP 42780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42780500 -417.758 -92.5949 -151.386 -92.5949 29.1049 85.1471 -151.386 85.1471 -589.43 GPRESSURE: 42780500 -68.4321 -22.089 -205.263 -22.0154 -153.581 -64.8138 -3.44638 68.2432 -677.379 PRESSAVG: 42780500 -9.73676 7.58932 -17.9078 7.58932 27.7137 38.4989 -17.9078 38.4989 -20.9664 GPRESSAVG: 42780500 -7.34207 5.98135 -17.6403 10.7055 27.8305 37.5209 -19.5077 40.0642 -20.3525 TIMING: 42780500 CPU: 14527.9, 0.00899425/step Wall: 14527.9, 0.00899425/step, 18.0372 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42780500 1881.7570 10368.0251 6897.0334 84.3643 -67820.3431 -510.2732 0.0000 0.0000 21740.2690 -27359.1674 307.2227 -49099.4363 -27186.4530 309.1769 -326.0279 -299.7973 311640.6738 -0.9965 0.0453 PRESSURE: 42781000 331.493 6.88532 -63.1644 6.88532 -168.933 554.529 -63.1644 554.529 -484.44 GPRESSURE: 42781000 421.384 -17.8595 -47.7118 95.7563 -17.1432 364.616 -62.8847 571.236 -636.806 PRESSAVG: 42781000 48.5868 -36.268 -15.8968 -36.268 -39.3244 11.9468 -15.8968 11.9468 10.3873 GPRESSAVG: 42781000 48.3458 -38.4207 -15.1919 -37.3856 -41.1586 12.6954 -16.5779 12.5156 9.42031 TIMING: 42781000 CPU: 14532.4, 0.0089198/step Wall: 14532.4, 0.0089198/step, 17.8867 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42781000 1859.9967 10231.6221 6851.9917 91.7583 -67910.0453 -471.4936 0.0000 0.0000 21762.0317 -27584.1384 307.5303 -49346.1701 -27422.1153 308.1953 -107.2933 -77.5217 311513.8549 6.5499 5.5358 LDB: ============= START OF LOAD BALANCING ============== 14537 LDB: ============== END OF LOAD BALANCING =============== 14537 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14537 LDB: ============= START OF LOAD BALANCING ============== 14537.3 LDB: Largest compute 2616 load 0.039438 is 13.1% of average load 0.299929 LDB: Average compute 0.011304 is 3.8% of average load 0.299929 LDB: TIME 14537.3 LOAD: AVG 0.299929 MAX 0.31974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14537.3 LOAD: AVG 0.299929 MAX 0.31974 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14537.3 LOAD: AVG 0.299929 MAX 0.317661 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14537.3 LDB: =============== DONE WITH MIGRATION ================ 14537.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42781500 -522.923 -111.555 -116.07 -111.555 -109.089 112.9 -116.07 112.9 -412.459 GPRESSURE: 42781500 -474.396 -164.662 -243.209 -128.04 -225.045 260.646 -63.9031 -85.0486 -358.355 PRESSAVG: 42781500 11.1848 -35.1938 3.76965 -35.1938 4.73041 1.80644 3.76965 1.80644 -13.7141 GPRESSAVG: 42781500 10.4837 -33.8666 1.68113 -34.3895 6.81306 0.837491 4.3806 3.08873 -15.5892 TIMING: 42781500 CPU: 14536.8, 0.00889629/step Wall: 14536.8, 0.00889629/step, 17.8383 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42781500 1823.7777 10299.2722 6874.5296 76.1330 -67800.7910 -531.2914 0.0000 0.0000 21852.3557 -27406.0142 308.8067 -49258.3699 -27240.8275 308.6230 -348.1571 -352.5988 312631.8329 0.7337 0.5692 PRESSURE: 42782000 29.3719 116.201 -83.8965 116.201 -328.42 -160.369 -83.8965 -160.369 258.117 GPRESSURE: 42782000 77.2122 -32.0633 -163.379 192.941 -382.458 -351.954 -103.147 -256.994 323.394 PRESSAVG: 42782000 53.5675 -14.679 -18.3534 -14.679 -58.6856 53.5086 -18.3534 53.5086 6.11198 GPRESSAVG: 42782000 54.414 -12.5275 -17.3094 -15.1976 -60.5032 53.3172 -20.5247 52.5695 6.66155 TIMING: 42782000 CPU: 14541.3, 0.00890333/step Wall: 14541.3, 0.00890333/step, 17.8512 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42782000 1884.6993 10312.2124 6872.8418 81.1482 -67871.8398 -623.0651 0.0000 0.0000 21877.1853 -27466.8179 309.1576 -49344.0032 -27293.4461 308.5834 -13.6436 6.0494 311464.4288 0.3313 0.1908 PRESSURE: 42782500 -3.2553 308.95 -117.277 308.95 890.258 -18.6702 -117.277 -18.6702 -487.35 GPRESSURE: 42782500 35.9103 228.665 -156.029 428.488 796.85 -38.7842 -50.6897 -154.788 -392.616 PRESSAVG: 42782500 59.5747 -36.9052 -46.2544 -36.9052 13.6135 76.7332 -46.2544 76.7332 8.02967 GPRESSAVG: 42782500 60.6645 -36.6179 -46.4484 -37.5517 14.5394 75.4381 -47.8336 78.3686 9.26984 TIMING: 42782500 CPU: 14545.7, 0.00894057/step Wall: 14545.7, 0.00894057/step, 17.9246 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42782500 1884.8288 10178.7535 6913.2827 81.9896 -67700.3326 -595.6985 0.0000 0.0000 21879.8471 -27357.3294 309.1952 -49237.1765 -27185.8789 309.2108 133.2175 146.7150 310541.4741 27.0726 28.1579 LDB: ============= START OF LOAD BALANCING ============== 14551.2 LDB: ============== END OF LOAD BALANCING =============== 14551.2 LDB: =============== DONE WITH MIGRATION ================ 14551.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14551.6 LDB: Largest compute 118 load 0.037109 is 12.3% of average load 0.300703 LDB: Average compute 0.011337 is 3.8% of average load 0.300703 LDB: TIME 14551.6 LOAD: AVG 0.300703 MAX 0.321472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14551.6 LOAD: AVG 0.300703 MAX 0.321472 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14551.6 LOAD: AVG 0.300703 MAX 0.318722 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14551.6 LDB: =============== DONE WITH MIGRATION ================ 14551.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42783000 502.502 -168.706 -265.018 -168.706 620.989 -150.035 -265.018 -150.035 -557.181 GPRESSURE: 42783000 555.623 -52.4764 -84.7341 -288.122 505.892 -199.408 -169.831 -199.174 -398.277 PRESSAVG: 42783000 14.2702 -10.2645 30.874 -10.2645 -10.8836 -61.3277 30.874 -61.3277 -4.23493 GPRESSAVG: 42783000 14.3698 -10.6123 30.2016 -12.0295 -11.687 -61.2233 30.97 -61.0909 -4.97145 TIMING: 42783000 CPU: 14550.2, 0.00890316/step Wall: 14550.2, 0.00890316/step, 17.8484 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42783000 1878.5616 10348.2410 6850.1331 87.2113 -67837.1167 -543.1294 0.0000 0.0000 21934.3024 -27281.7967 309.9647 -49216.0990 -27104.5835 309.3139 188.7702 221.0791 310697.8486 -0.2828 -0.7629 PRESSURE: 42783500 -128.444 -438.369 -323.006 -438.369 54.9098 -661.798 -323.006 -661.798 51.2751 GPRESSURE: 42783500 135.353 -309.052 -246.685 -209.022 -134.268 -615.423 -318.977 -400.084 8.0868 PRESSAVG: 42783500 -11.5996 -30.7053 -49.3606 -30.7053 7.23063 -68.2263 -49.3606 -68.2263 -20.5769 GPRESSAVG: 42783500 -12.0303 -30.7221 -47.9497 -31.1975 8.51464 -67.4044 -50.6964 -67.9227 -20.6203 TIMING: 42783500 CPU: 14554.6, 0.00888406/step Wall: 14554.6, 0.00888406/step, 17.8088 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42783500 1855.0632 10271.2423 6887.1501 78.5655 -67984.1015 -509.8768 0.0000 0.0000 21990.9673 -27410.9899 310.7655 -49401.9572 -27241.9030 309.6426 -7.4196 3.0573 311021.8489 -8.3153 -8.0453 PRESSURE: 42784000 -82.7084 121.424 -252.924 121.424 -440.001 77.2465 -252.924 77.2465 -329.149 GPRESSURE: 42784000 -107.477 9.51806 -198.498 264.158 -277.783 78.0486 2.11769 78.667 -440.546 PRESSAVG: 42784000 9.57325 -52.9285 30.3025 -52.9285 -67.6048 -22.0063 30.3025 -22.0063 8.67975 GPRESSAVG: 42784000 9.56693 -54.1523 31.6436 -55.306 -67.2118 -21.8779 29.8413 -22.9218 10.1615 TIMING: 42784000 CPU: 14559, 0.00886502/step Wall: 14559, 0.00886502/step, 17.7694 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42784000 1895.1348 10288.7098 6866.6506 76.4010 -67815.4234 -659.9074 0.0000 0.0000 22075.2065 -27273.2281 311.9559 -49348.4346 -27096.9540 309.7093 -283.9529 -275.2686 311224.9409 -16.4506 -15.8278 PRESSURE: 42784500 -473.663 -587.123 46.9959 -587.123 -76.2179 -137.118 46.9959 -137.118 -547.915 GPRESSURE: 42784500 -440.571 -609.038 -26.5855 -536.23 -92.79 -25.3348 -116.421 -44.03 -455.267 PRESSAVG: 42784500 35.479 -48.8758 67.4462 -48.8758 -14.5112 -1.43649 67.4462 -1.43649 -0.0700022 GPRESSAVG: 42784500 36.0127 -47.8981 68.3501 -50.9101 -15.2049 -1.88339 66.5755 -1.59059 0.350994 TIMING: 42784500 CPU: 14563.5, 0.00887983/step Wall: 14563.5, 0.00887983/step, 17.7979 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42784500 1875.7229 10359.1213 6847.3448 100.3731 -67798.5585 -674.5702 0.0000 0.0000 22045.1884 -27245.3782 311.5317 -49290.5666 -27071.5429 310.2693 -365.9319 -329.5427 311776.1844 6.9659 7.0530 LDB: ============= START OF LOAD BALANCING ============== 14565.4 LDB: ============== END OF LOAD BALANCING =============== 14565.4 LDB: =============== DONE WITH MIGRATION ================ 14565.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14565.8 LDB: Largest compute 118 load 0.041091 is 13.7% of average load 0.300074 LDB: Average compute 0.011294 is 3.8% of average load 0.300074 LDB: TIME 14565.8 LOAD: AVG 0.300074 MAX 0.326236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14565.8 LOAD: AVG 0.300074 MAX 0.326236 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14565.8 LOAD: AVG 0.300074 MAX 0.31726 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14565.8 LDB: =============== DONE WITH MIGRATION ================ 14565.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42785000 WRITING COORDINATES TO RESTART FILE AT STEP 42785000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42785000 272.545 163.555 -123.81 163.555 -288.07 150.465 -123.81 150.465 541.762 GPRESSURE: 42785000 279.131 -49.221 9.0442 232.253 -297.828 46.6592 59.8813 223.653 591.488 PRESSAVG: 42785000 8.11683 -39.6948 48.6243 -39.6948 -61.9779 -0.373713 48.6243 -0.373713 -26.3372 GPRESSAVG: 42785000 8.19951 -40.0175 48.3414 -37.3847 -59.5018 -1.95777 49.5053 0.55628 -25.6253 TIMING: 42785000 CPU: 14568, 0.00900785/step Wall: 14568, 0.00900784/step, 18.0532 hours remaining, 3707.937500 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: 42785000 1852.6288 10355.8240 6855.9320 88.7880 -68085.1834 -354.1773 0.0000 0.0000 21861.4043 -27424.7835 308.9345 -49286.1878 -27261.7115 309.7877 175.4123 190.9303 312712.2781 -26.7328 -25.6425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42785000 WRITING VELOCITIES TO RESTART FILE AT STEP 42785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42785500 408.057 205.448 -194.351 205.448 -307.697 -107.671 -194.351 -107.671 -536.083 GPRESSURE: 42785500 513.814 47.518 -193.098 89.1402 -264.803 -64.0467 -71.872 -243.232 -576.078 PRESSAVG: 42785500 24.498 -41.3408 60.0815 -41.3408 9.53361 -21.2643 60.0815 -21.2643 -5.10552 GPRESSAVG: 42785500 25.9499 -41.7897 62.0743 -42.1745 8.84905 -19.8892 60.0181 -21.2499 -5.65985 TIMING: 42785500 CPU: 14572.5, 0.00894962/step Wall: 14572.5, 0.00894962/step, 17.9353 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42785500 1848.0660 10341.2725 6903.9379 88.5664 -67989.8232 -579.7861 0.0000 0.0000 22000.4389 -27387.3276 310.8993 -49387.7665 -27213.5020 309.1584 -145.2411 -109.0225 312469.2006 9.6420 9.7130 PRESSURE: 42786000 36.2694 -221.123 -102.661 -221.123 -373.793 -4.74981 -102.661 -4.74981 629.657 GPRESSURE: 42786000 -40.1728 -143.413 13.7111 -259.755 -202.531 0.521697 -96.3579 64.6141 651.674 PRESSAVG: 42786000 22.8289 -17.7204 97.5758 -17.7204 2.97231 -12.0853 97.5758 -12.0853 -17.8478 GPRESSAVG: 42786000 22.3111 -17.2458 97.4163 -18.0108 2.3766 -10.9544 96.3153 -13.167 -17.8809 TIMING: 42786000 CPU: 14576.9, 0.00888203/step Wall: 14576.9, 0.00888203/step, 17.7986 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42786000 1886.1309 10312.1390 6877.3134 82.2252 -67919.2100 -444.8746 0.0000 0.0000 21919.0285 -27287.2475 309.7489 -49206.2760 -27111.6160 309.3602 97.3776 136.3234 311800.8619 2.6511 2.2689 LDB: ============= START OF LOAD BALANCING ============== 14579.7 LDB: ============== END OF LOAD BALANCING =============== 14579.7 LDB: =============== DONE WITH MIGRATION ================ 14579.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14580.1 LDB: Largest compute 2529 load 0.039205 is 13.0% of average load 0.300801 LDB: Average compute 0.011319 is 3.8% of average load 0.300801 LDB: TIME 14580.1 LOAD: AVG 0.300801 MAX 0.320647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14580.1 LOAD: AVG 0.300801 MAX 0.320647 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14580.1 LOAD: AVG 0.300801 MAX 0.318415 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14580.1 LDB: =============== DONE WITH MIGRATION ================ 14580.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42786500 361.116 -37.9489 -21.3636 -37.9489 445.015 -420.918 -21.3636 -420.918 -563.278 GPRESSURE: 42786500 262.267 -26.3093 -233.281 -80.6395 474.547 -366.516 55.6985 -419.871 -433.497 PRESSAVG: 42786500 -72.6529 3.92116 -48.0553 3.92116 50.466 -26.2761 -48.0553 -26.2761 -1.02895 GPRESSAVG: 42786500 -73.1468 6.99016 -48.8759 4.41635 49.9385 -24.0534 -47.4334 -25.4466 -0.574621 TIMING: 42786500 CPU: 14581.4, 0.00894652/step Wall: 14581.4, 0.00894652/step, 17.9266 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42786500 1846.3654 10368.5329 6878.3278 87.6758 -67902.8667 -594.0283 0.0000 0.0000 21877.2916 -27438.7015 309.1591 -49315.9932 -27269.4643 309.5096 80.9514 101.1055 311494.3339 -7.7386 -7.9277 PRESSURE: 42787000 62.6206 -13.2078 90.9947 -13.2078 288.459 -29.652 90.9947 -29.652 -115.199 GPRESSURE: 42787000 7.99146 -0.684827 -89.9095 -168.049 303.95 -53.9313 -36.6065 53.7018 -67.494 PRESSAVG: 42787000 31.7834 -50.9381 57.4117 -50.9381 -28.7644 24.1232 57.4117 24.1232 7.48161 GPRESSAVG: 42787000 30.758 -51.4904 59.097 -50.5521 -28.0782 23.2175 56.3794 25.6005 6.08533 TIMING: 42787000 CPU: 14585.8, 0.00891524/step Wall: 14585.8, 0.00891524/step, 17.8627 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42787000 1907.4802 10316.3530 6868.2447 89.6303 -67883.6138 -547.9295 0.0000 0.0000 22040.0125 -27209.8226 311.4585 -49249.8351 -27046.8403 309.9821 78.6268 81.4825 310441.4137 3.5002 2.9217 PRESSURE: 42787500 520.636 -312.774 -133.433 -312.774 -43.0039 148.699 -133.433 148.699 701.824 GPRESSURE: 42787500 539.058 -188.304 -11.0193 -418.134 46.7351 -17.8531 -29.6124 213.621 602.451 PRESSAVG: 42787500 34.513 -20.7904 -56.6588 -20.7904 -12.484 32.2621 -56.6588 32.2621 0.802314 GPRESSAVG: 42787500 34.0759 -21.4111 -57.9954 -19.0841 -11.8881 32.5599 -55.2739 33.5188 1.21427 TIMING: 42787500 CPU: 14590.3, 0.00890367/step Wall: 14590.3, 0.00890367/step, 17.8383 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42787500 1907.6559 10387.8256 6886.5805 87.3867 -67917.8987 -534.4700 0.0000 0.0000 21896.8429 -27286.0771 309.4353 -49182.9200 -27111.9033 310.1038 393.1521 396.0812 310921.5761 7.6105 7.8007 LDB: ============= START OF LOAD BALANCING ============== 14594 LDB: ============== END OF LOAD BALANCING =============== 14594 LDB: =============== DONE WITH MIGRATION ================ 14594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14594.4 LDB: Largest compute 2505 load 0.036949 is 12.3% of average load 0.300561 LDB: Average compute 0.011346 is 3.8% of average load 0.300561 LDB: TIME 14594.4 LOAD: AVG 0.300561 MAX 0.328597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14594.4 LOAD: AVG 0.300561 MAX 0.328597 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14594.4 LOAD: AVG 0.300561 MAX 0.318388 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14594.4 LDB: =============== DONE WITH MIGRATION ================ 14594.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42788000 475.041 325.28 250.599 325.28 -303.236 -28.5172 250.599 -28.5172 169.79 GPRESSURE: 42788000 522.019 -11.1257 294.345 362.435 -266.807 -138.974 227.25 131.185 113.272 PRESSAVG: 42788000 -55.0808 4.09546 70.9258 4.09546 30.2681 -42.7201 70.9258 -42.7201 -3.61412 GPRESSAVG: 42788000 -54.87 5.5388 71.9652 3.65532 29.928 -40.3383 68.105 -42.7223 -3.36671 TIMING: 42788000 CPU: 14594.8, 0.00898341/step Wall: 14594.8, 0.00898341/step, 17.9968 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42788000 1834.5400 10371.0001 6876.5270 78.0611 -67742.5715 -684.1284 0.0000 0.0000 21926.9145 -27339.6572 309.8603 -49266.5717 -27155.8826 309.8389 113.8651 122.8281 311295.9052 -9.4756 -9.4362 PRESSURE: 42788500 54.7358 275.992 223.034 275.992 62.5987 -7.15977 223.034 -7.15977 110.008 GPRESSURE: 42788500 171.261 209.868 122.228 162.471 79.4018 -39.1391 217.917 16.3754 71.2556 PRESSAVG: 42788500 25.7689 11.8459 11.9059 11.8459 -17.0495 -41.4799 11.9059 -41.4799 -0.685988 GPRESSAVG: 42788500 27.3961 13.0068 12.1679 9.71484 -16.8956 -39.3068 12.7551 -41.9351 -1.10533 TIMING: 42788500 CPU: 14599.2, 0.00885888/step Wall: 14599.2, 0.00885888/step, 17.7461 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42788500 1874.6894 10352.1226 6841.1456 80.8248 -67796.1047 -551.0684 0.0000 0.0000 21821.1612 -27377.2295 308.3658 -49198.3906 -27206.0492 309.0787 75.7808 107.3060 311754.6379 2.6778 3.1317 PRESSURE: 42789000 326.263 95.4337 -257.574 95.4337 -205.336 428.239 -257.574 428.239 524.662 GPRESSURE: 42789000 496.51 -3.75682 -205.688 -43.9775 -98.261 378.23 -309.842 125.425 364.632 PRESSAVG: 42789000 -54.221 -10.3515 -55.7582 -10.3515 59.1531 27.6783 -55.7582 27.6783 -8.2503 GPRESSAVG: 42789000 -53.472 -10.7512 -58.8489 -8.7221 60.9456 24.6812 -54.3737 27.0115 -10.5323 TIMING: 42789000 CPU: 14603.7, 0.00893697/step Wall: 14603.7, 0.00893697/step, 17.9013 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42789000 1878.0558 10337.9394 6863.6112 83.1188 -67622.3013 -659.3121 0.0000 0.0000 21853.9661 -27264.9221 308.8294 -49118.8882 -27083.2372 309.5816 215.1962 254.2937 311598.3000 -1.1061 -1.0196 LDB: ============= START OF LOAD BALANCING ============== 14608.3 LDB: ============== END OF LOAD BALANCING =============== 14608.3 LDB: =============== DONE WITH MIGRATION ================ 14608.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14608.7 LDB: Largest compute 280 load 0.038359 is 12.8% of average load 0.300498 LDB: Average compute 0.011317 is 3.8% of average load 0.300498 LDB: TIME 14608.7 LOAD: AVG 0.300498 MAX 0.325408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14608.7 LOAD: AVG 0.300498 MAX 0.325408 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14608.7 LOAD: AVG 0.300498 MAX 0.318197 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14608.7 LDB: =============== DONE WITH MIGRATION ================ 14608.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42789500 336.624 199.64 114.176 199.64 -504.698 91.479 114.176 91.479 564.093 GPRESSURE: 42789500 261.859 104.572 88.845 10.7088 -495.275 121.29 45.0878 64.5109 632.063 PRESSAVG: 42789500 -17.522 -16.4538 -40.293 -16.4538 15.4692 4.22167 -40.293 4.22167 18.5846 GPRESSAVG: 42789500 -18.0059 -15.339 -40.1529 -16.1648 15.1069 4.34403 -39.4457 3.2557 18.6771 TIMING: 42789500 CPU: 14608.1, 0.00893895/step Wall: 14608.1, 0.00893894/step, 17.904 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42789500 1877.0848 10445.0396 6890.5744 89.1879 -67692.0158 -608.4134 0.0000 0.0000 22087.1022 -26911.4402 312.1240 -48998.5424 -26737.7076 311.2387 132.0062 132.8819 311237.7420 5.5106 5.2594 WRITING COORDINATES TO DCD FILE AT STEP 42790000 WRITING COORDINATES TO RESTART FILE AT STEP 42790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42790000 -265.807 701.902 -248.016 701.902 -300.766 44.4071 -248.016 44.4071 279.505 GPRESSURE: 42790000 -299.379 506.252 -314.013 631.262 -340.333 48.9778 -176.789 68.3484 380.023 PRESSAVG: 42790000 -34.5406 -46.529 -27.4638 -46.529 55.7575 9.79783 -27.4638 9.79783 12.9378 GPRESSAVG: 42790000 -34.5588 -47.9916 -28.7763 -47.0162 53.3562 8.8646 -27.6718 8.31522 11.7639 TIMING: 42790000 CPU: 14612.6, 0.00887956/step Wall: 14612.6, 0.00887956/step, 17.7838 hours remaining, 3707.937500 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: 42790000 1923.9492 10357.5679 6859.6559 87.2857 -67603.9034 -646.8919 0.0000 0.0000 21982.5513 -27039.7853 310.6465 -49022.3366 -26866.2739 311.5598 -95.6893 -86.5627 310698.3260 11.3849 10.1871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42790000 WRITING VELOCITIES TO RESTART FILE AT STEP 42790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42790500 -201.017 -112.161 182.8 -112.161 108.32 5.23681 182.8 5.23681 -36.6708 GPRESSURE: 42790500 -118.946 7.66427 210.615 -245.733 -4.1153 -3.74182 74.2577 -154.092 -8.01594 PRESSAVG: 42790500 12.7657 -52.6183 59.4468 -52.6183 -3.69227 -4.33473 59.4468 -4.33473 7.19592 GPRESSAVG: 42790500 13.0143 -52.7933 59.7535 -52.8486 -4.09304 -2.59132 62.4071 -4.55584 7.74233 TIMING: 42790500 CPU: 14617.1, 0.00892379/step Wall: 14617.1, 0.00892379/step, 17.8711 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42790500 1863.6250 10236.4629 6847.8631 82.4902 -67622.0792 -635.5787 0.0000 0.0000 21908.2773 -27318.9395 309.5969 -49227.2168 -27143.6305 310.4273 -43.1226 -43.6925 312130.6289 5.4231 5.5545 LDB: ============= START OF LOAD BALANCING ============== 14622.5 LDB: ============== END OF LOAD BALANCING =============== 14622.5 LDB: =============== DONE WITH MIGRATION ================ 14622.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14622.9 LDB: Largest compute 2598 load 0.038709 is 12.9% of average load 0.300562 LDB: Average compute 0.011330 is 3.8% of average load 0.300562 LDB: TIME 14622.9 LOAD: AVG 0.300562 MAX 0.32716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14622.9 LOAD: AVG 0.300562 MAX 0.32716 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14622.9 LOAD: AVG 0.300562 MAX 0.318153 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14622.9 LDB: =============== DONE WITH MIGRATION ================ 14622.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42791000 -294.428 278.2 -405.233 278.2 -254.82 -561.242 -405.233 -561.242 201.441 GPRESSURE: 42791000 -271.538 203.606 -301.94 29.4942 -194.072 -641.143 -486.88 -471.288 93.3544 PRESSAVG: 42791000 32.222 -70.2821 -83.4035 -70.2821 9.54491 11.9914 -83.4035 11.9914 20.2798 GPRESSAVG: 42791000 32.8579 -68.6702 -83.2441 -67.8416 8.36822 11.7794 -83.7024 11.24 19.9428 TIMING: 42791000 CPU: 14621.5, 0.00890273/step Wall: 14621.5, 0.00890273/step, 17.8277 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42791000 1834.0615 10197.1156 6908.3904 83.0461 -67530.3341 -692.2213 0.0000 0.0000 21716.4615 -27483.4803 306.8863 -49199.9417 -27312.6981 308.5233 -115.9358 -124.0851 311759.3803 20.6822 20.3896 PRESSURE: 42791500 -396.152 98.9029 -27.7474 98.9029 -214.05 -343.244 -27.7474 -343.244 73.0081 GPRESSURE: 42791500 -299.962 -13.9654 -68.2093 119.381 -338.234 -351.636 -43.9281 -370.907 159.221 PRESSAVG: 42791500 78.5733 -26.1851 -20.2559 -26.1851 -67.1671 -19.5193 -20.2559 -19.5193 -33.7166 GPRESSAVG: 42791500 76.9546 -28.9512 -22.9122 -25.7563 -65.9558 -18.4829 -20.5406 -19.232 -33.4966 TIMING: 42791500 CPU: 14625.9, 0.00885266/step Wall: 14625.9, 0.00885266/step, 17.7262 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42791500 1894.2083 10390.3115 6840.8497 75.7704 -68039.8693 -517.0685 0.0000 0.0000 21892.2539 -27463.5439 309.3705 -49355.7978 -27298.8622 307.8263 -179.0647 -159.6583 310406.2030 -7.4368 -7.4993 PRESSURE: 42792000 506.673 -171.739 194.064 -171.739 -88.1944 -260.415 194.064 -260.415 186.292 GPRESSURE: 42792000 491.141 -224.95 61.5457 -42.1826 -31.4782 -465.864 248.867 -267.801 209.517 PRESSAVG: 42792000 -52.6909 -41.2906 15.692 -41.2906 68.3647 -43.4534 15.692 -43.4534 -8.60164 GPRESSAVG: 42792000 -51.9595 -40.1391 15.9006 -42.919 68.7081 -42.7637 16.7478 -43.8914 -9.26971 TIMING: 42792000 CPU: 14630.4, 0.0088923/step Wall: 14630.4, 0.0088923/step, 17.8044 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42792000 1911.3130 10336.6853 6865.5838 86.4087 -67823.9480 -545.7621 0.0000 0.0000 21888.9306 -27280.7888 309.3235 -49169.7194 -27117.8492 310.0229 201.5902 223.0601 310351.1222 2.3574 2.4930 PRESSURE: 42792500 -239.37 -279.707 -186.234 -279.707 -253.763 -54.3061 -186.234 -54.3061 -15.1021 GPRESSURE: 42792500 -91.5384 -164.804 -26.6353 -247.653 -225.268 -118.22 -109.711 97.9192 -129.911 PRESSAVG: 42792500 -6.68251 -59.3134 -60.7727 -59.3134 -47.925 -37.242 -60.7727 -37.242 -11.3249 GPRESSAVG: 42792500 -5.73368 -59.8225 -60.2076 -58.1848 -47.6834 -37.6287 -61.9676 -37.2338 -11.9598 TIMING: 42792500 CPU: 14634.9, 0.00899175/step Wall: 14634.9, 0.00899175/step, 18.0022 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42792500 1875.6238 10430.4964 6836.4377 82.9870 -67742.5334 -659.1497 0.0000 0.0000 22010.9879 -27165.1503 311.0484 -49176.1382 -26993.0940 309.5431 -169.4117 -148.9058 310161.2056 -21.9775 -21.7923 LDB: ============= START OF LOAD BALANCING ============== 14636.8 LDB: ============== END OF LOAD BALANCING =============== 14636.8 LDB: =============== DONE WITH MIGRATION ================ 14636.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14637.2 LDB: Largest compute 136 load 0.037222 is 12.4% of average load 0.301343 LDB: Average compute 0.011376 is 3.8% of average load 0.301343 LDB: TIME 14637.2 LOAD: AVG 0.301343 MAX 0.324978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14637.2 LOAD: AVG 0.301343 MAX 0.324978 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14637.2 LOAD: AVG 0.301343 MAX 0.318478 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14637.2 LDB: =============== DONE WITH MIGRATION ================ 14637.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42793000 -225.584 118.401 -18.8791 118.401 -644.326 -233.557 -18.8791 -233.557 -81.1404 GPRESSURE: 42793000 -306.467 276.705 -77.7523 82.389 -448.441 -306.329 -4.77103 -38.8762 -147.506 PRESSAVG: 42793000 59.6089 -63.7967 -26.8775 -63.7967 -39.1339 12.9343 -26.8775 12.9343 -18.9115 GPRESSAVG: 42793000 60.3656 -63.7829 -28.6365 -62.9969 -40.6312 13.1569 -27.8119 14.2756 -20.4517 TIMING: 42793000 CPU: 14639.4, 0.00900348/step Wall: 14639.4, 0.00900348/step, 18.0245 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42793000 1825.4609 10362.8181 6824.3571 92.5547 -67639.1486 -696.5837 0.0000 0.0000 21905.4712 -27325.0703 309.5573 -49230.5415 -27147.4466 309.3514 -317.0169 -300.8050 310721.3227 0.5212 -0.2391 PRESSURE: 42793500 476.285 233.526 39.103 233.526 522.59 -110.176 39.103 -110.176 -584.308 GPRESSURE: 42793500 285.41 246.724 -165.578 253.817 677.456 -137.573 -77.2082 -87.7631 -390.884 PRESSAVG: 42793500 -16.6274 14.8806 44.8367 14.8806 62.5856 -22.0017 44.8367 -22.0017 -9.09565 GPRESSAVG: 42793500 -15.3418 16.1924 44.7998 15.4584 60.8872 -21.7806 44.3823 -23.8717 -9.0903 TIMING: 42793500 CPU: 14643.8, 0.00891678/step Wall: 14643.8, 0.00891678/step, 17.8497 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42793500 1821.2151 10448.3987 6852.6434 78.7331 -67929.2398 -550.6726 0.0000 0.0000 21721.7818 -27557.1403 306.9615 -49278.9221 -27383.4375 308.6894 138.1888 190.6610 310700.3765 12.2876 12.1517 PRESSURE: 42794000 535.644 76.2089 170.718 76.2089 -79.0737 95.4268 170.718 95.4268 102.794 GPRESSURE: 42794000 603.889 19.3591 31.9125 -67.8776 -169.314 10.3153 299.412 94.449 147.971 PRESSAVG: 42794000 26.0876 26.1575 -118.841 26.1575 -42.7302 50.4416 -118.841 50.4416 31.6455 GPRESSAVG: 42794000 23.6647 23.859 -117.4 27.2642 -42.6515 49.7041 -118.895 50.7337 31.1878 TIMING: 42794000 CPU: 14648.3, 0.00891279/step Wall: 14648.3, 0.00891279/step, 17.8404 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42794000 1869.0505 10316.2929 6895.7864 69.6418 -67976.8703 -491.4513 0.0000 0.0000 21882.7805 -27434.7696 309.2366 -49317.5501 -27266.0170 308.9290 186.4547 194.1820 311142.3896 5.0010 4.0670 LDB: ============= START OF LOAD BALANCING ============== 14651.1 LDB: ============== END OF LOAD BALANCING =============== 14651.1 LDB: =============== DONE WITH MIGRATION ================ 14651.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14651.5 LDB: Largest compute 137 load 0.038786 is 12.9% of average load 0.300480 LDB: Average compute 0.011364 is 3.8% of average load 0.300480 LDB: TIME 14651.5 LOAD: AVG 0.30048 MAX 0.330284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14651.5 LOAD: AVG 0.30048 MAX 0.330284 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14651.5 LOAD: AVG 0.30048 MAX 0.318003 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14651.5 LDB: =============== DONE WITH MIGRATION ================ 14651.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42794500 -452.861 141.075 57.7946 141.075 -276.716 -172.69 57.7946 -172.69 -341.039 GPRESSURE: 42794500 -416.313 124.662 100.005 160.775 -244.366 -187.837 -258.901 -300.869 -424.633 PRESSAVG: 42794500 -35.933 16.438 -22.8651 16.438 35.8531 2.0077 -22.8651 2.0077 14.3922 GPRESSAVG: 42794500 -35.7722 15.1616 -22.5946 14.996 34.88 2.42658 -24.6512 1.58934 14.8317 TIMING: 42794500 CPU: 14652.7, 0.00889076/step Wall: 14652.7, 0.00889076/step, 17.7951 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42794500 1893.4492 10330.4778 6907.7378 92.6453 -67642.3510 -721.8514 0.0000 0.0000 22114.9246 -27024.9676 312.5172 -49139.8922 -26855.7109 310.0514 -356.8721 -361.7708 310370.9597 4.7708 4.6465 WRITING COORDINATES TO DCD FILE AT STEP 42795000 WRITING COORDINATES TO RESTART FILE AT STEP 42795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42795000 -298.963 -218.73 -168.899 -218.73 90.6389 -315.447 -168.899 -315.447 -180.266 GPRESSURE: 42795000 -214.855 -275.498 -201.433 -65.5008 106.833 -454.088 -152.377 -312.201 -302.759 PRESSAVG: 42795000 -46.4116 19.0163 -40.0545 19.0163 30.6278 -62.81 -40.0545 -62.81 -4.92039 GPRESSAVG: 42795000 -44.1762 21.531 -39.0275 20.4203 30.593 -62.2688 -38.984 -64.1233 -5.69716 TIMING: 42795000 CPU: 14657.2, 0.0090181/step Wall: 14657.2, 0.0090181/step, 18.0487 hours remaining, 3707.937500 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: 42795000 1926.7195 10397.6662 6838.0789 80.0527 -67805.2470 -602.6887 0.0000 0.0000 21821.7334 -27343.6850 308.3739 -49165.4184 -27175.2933 310.4984 -129.5298 -136.9267 310015.5683 -6.9014 -6.4268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42795000 WRITING VELOCITIES TO RESTART FILE AT STEP 42795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42795500 -297.436 -119.301 30.04 -119.301 -398.995 -29.9538 30.04 -29.9538 -138.62 GPRESSURE: 42795500 -309.813 -77.9708 58.507 -33.6695 -484.056 8.41273 54.9554 -60.0086 -30.3698 PRESSAVG: 42795500 22.2343 -32.0613 0.424546 -32.0613 1.21278 16.0797 0.424546 16.0797 21.6116 GPRESSAVG: 42795500 22.8423 -29.5271 -0.129152 -31.3814 2.57991 17.4716 -1.30737 15.9041 22.1235 TIMING: 42795500 CPU: 14661.7, 0.00886399/step Wall: 14661.7, 0.00886399/step, 17.7391 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42795500 1944.2470 10362.5414 6863.4579 85.7319 -67632.8987 -698.3989 0.0000 0.0000 21831.3352 -27243.9843 308.5096 -49075.3195 -27070.5002 309.5932 -278.3501 -274.7465 311911.2523 15.0195 15.8486 LDB: ============= START OF LOAD BALANCING ============== 14665.4 LDB: ============== END OF LOAD BALANCING =============== 14665.4 LDB: =============== DONE WITH MIGRATION ================ 14665.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14665.7 LDB: Largest compute 2506 load 0.040299 is 13.3% of average load 0.302149 LDB: Average compute 0.011374 is 3.8% of average load 0.302149 LDB: TIME 14665.7 LOAD: AVG 0.302149 MAX 0.325962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14665.7 LOAD: AVG 0.302149 MAX 0.325962 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14665.7 LOAD: AVG 0.302149 MAX 0.319548 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14665.8 LDB: =============== DONE WITH MIGRATION ================ 14665.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42796000 -178.954 -223.12 221.712 -223.12 -474.886 213.085 221.712 213.085 -204.277 GPRESSURE: 42796000 -158.911 -170.134 273.538 -83.4411 -390.784 242.456 83.1985 459.756 -211.309 PRESSAVG: 42796000 -67.0377 20.7004 -3.30515 20.7004 132.807 36.8853 -3.30515 36.8853 -12.4062 GPRESSAVG: 42796000 -67.4026 18.9459 -3.91926 19.3494 132.428 38.0263 -3.82836 36.4543 -13.5984 TIMING: 42796000 CPU: 14666.1, 0.00890459/step Wall: 14666.1, 0.00890459/step, 17.8191 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42796000 1905.9883 10315.2466 6844.3580 82.0740 -68156.4481 -479.3677 0.0000 0.0000 22084.6450 -27403.5039 312.0893 -49488.1489 -27236.6477 309.7108 -286.0390 -253.6678 309872.2602 17.7877 17.1423 PRESSURE: 42796500 -237.801 -187.82 243.722 -187.82 244.602 -151.542 243.722 -151.542 -185.367 GPRESSURE: 42796500 -243.07 70.9753 160.459 -87.8148 187.781 -235.97 317.879 -211.03 -99.2481 PRESSAVG: 42796500 -16.2704 23.2862 13.6149 23.2862 56.6039 -36.2439 13.6149 -36.2439 4.25373 GPRESSAVG: 42796500 -15.6644 22.7337 14.1082 23.48 56.8524 -37.987 12.8776 -38.3062 5.27466 TIMING: 42796500 CPU: 14670.6, 0.00889772/step Wall: 14670.6, 0.00889772/step, 17.8041 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42796500 1799.7975 10474.8449 6903.4586 77.9005 -67827.6356 -643.9048 0.0000 0.0000 22068.5332 -27147.0055 311.8616 -49215.5387 -26974.7818 311.2204 -59.5219 -51.5125 311217.2214 14.8624 15.4876 PRESSURE: 42797000 -213.192 136.021 -337.478 136.021 -151.332 297.788 -337.478 297.788 290.309 GPRESSURE: 42797000 -137.084 70.9012 -249.835 231.063 -112.796 32.4647 -407.48 259.266 241.383 PRESSAVG: 42797000 -34.364 33.9193 -18.8628 33.9193 70.4697 -7.69358 -18.8628 -7.69358 5.51672 GPRESSAVG: 42797000 -35.587 31.0329 -19.0422 33.2283 71.3277 -7.43232 -16.8802 -8.51055 6.81816 TIMING: 42797000 CPU: 14675, 0.00887175/step Wall: 14675, 0.00887175/step, 17.7509 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42797000 1833.3556 10331.9024 6798.3524 99.4563 -67372.1417 -886.2990 0.0000 0.0000 22137.4149 -27057.9591 312.8350 -49195.3740 -26882.1535 311.7482 -24.7387 -2.8326 311550.9605 13.8741 14.1863 LDB: ============= START OF LOAD BALANCING ============== 14679.6 LDB: ============== END OF LOAD BALANCING =============== 14679.6 LDB: =============== DONE WITH MIGRATION ================ 14679.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14680 LDB: Largest compute 118 load 0.038614 is 12.8% of average load 0.300629 LDB: Average compute 0.011338 is 3.8% of average load 0.300629 LDB: TIME 14680 LOAD: AVG 0.300629 MAX 0.331026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14680 LOAD: AVG 0.300629 MAX 0.331026 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14680 LOAD: AVG 0.300629 MAX 0.318524 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14680 LDB: =============== DONE WITH MIGRATION ================ 14680 Info: useSync: 1 useProxySync: 0 PRESSURE: 42797500 156.197 382.309 477.746 382.309 -20.9804 -364.646 477.746 -364.646 197.841 GPRESSURE: 42797500 82.2026 292.01 452.481 527.712 86.8302 -306.971 562.201 -367.129 205.286 PRESSAVG: 42797500 71.8113 7.1009 -28.7699 7.1009 -49.5517 -0.751203 -28.7699 -0.751203 2.87828 GPRESSAVG: 42797500 73.2918 6.81538 -29.9408 8.65078 -50.6456 0.625421 -29.9641 -0.578879 1.81483 TIMING: 42797500 CPU: 14679.5, 0.00894591/step Wall: 14679.5, 0.00894591/step, 17.898 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42797500 1903.8010 10332.5382 6893.1465 85.2774 -68038.8834 -395.3476 0.0000 0.0000 22312.6547 -26906.8131 315.3114 -49219.4677 -26726.0676 312.0919 111.0191 124.7728 311418.7904 8.3793 8.1537 PRESSURE: 42798000 34.2185 129.811 101.449 129.811 546.63 -515.295 101.449 -515.295 131.797 GPRESSURE: 42798000 -10.017 81.5981 157.327 50.3002 627.152 -529.087 214.261 -521.336 137.226 PRESSAVG: 42798000 -63.718 20.5052 -16.9503 20.5052 87.3113 -66.5048 -16.9503 -66.5048 -17.6159 GPRESSAVG: 42798000 -64.357 18.3859 -16.386 18.7133 84.7565 -66.5119 -16.8146 -65.8403 -17.8433 TIMING: 42798000 CPU: 14683.9, 0.00888732/step Wall: 14683.9, 0.00888732/step, 17.7796 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42798000 1915.6871 10471.3024 6878.1616 86.9334 -67712.6782 -492.8548 0.0000 0.0000 22060.5869 -26792.8615 311.7493 -48853.4485 -26617.7996 312.4067 237.5488 251.4539 311900.4597 1.9925 0.8521 PRESSURE: 42798500 401.263 58.5377 368.443 58.5377 342.026 -125.889 368.443 -125.889 360.284 GPRESSURE: 42798500 403.472 95.9168 299.655 11.3827 335.616 36.1479 206.153 -69.0509 433.947 PRESSAVG: 42798500 -65.8416 -13.8027 -56.1505 -13.8027 57.9202 -71.953 -56.1505 -71.953 -8.9896 GPRESSAVG: 42798500 -66.3543 -14.5094 -53.7611 -13.9559 59.2612 -71.374 -57.429 -70.8374 -7.83214 TIMING: 42798500 CPU: 14688.4, 0.00893556/step Wall: 14688.4, 0.00893556/step, 17.8748 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42798500 1792.6615 10275.0475 6874.9427 95.0005 -67439.8710 -745.9028 0.0000 0.0000 21841.0824 -27307.0391 308.6474 -49148.1215 -27126.2711 311.0914 367.8577 391.0115 311727.4065 -5.6370 -4.9751 LDB: ============= START OF LOAD BALANCING ============== 14694 LDB: ============== END OF LOAD BALANCING =============== 14694 LDB: =============== DONE WITH MIGRATION ================ 14694 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14694.3 LDB: Largest compute 280 load 0.034938 is 11.6% of average load 0.300418 LDB: Average compute 0.011309 is 3.8% of average load 0.300418 LDB: TIME 14694.3 LOAD: AVG 0.300418 MAX 0.319379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14694.3 LOAD: AVG 0.300418 MAX 0.319379 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14694.3 LOAD: AVG 0.300418 MAX 0.31831 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14694.3 LDB: =============== DONE WITH MIGRATION ================ 14694.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42799000 319.126 -230.785 160.927 -230.785 275.571 -44.7016 160.927 -44.7016 220.893 GPRESSURE: 42799000 393.608 -129.182 229.165 -69.2407 350.108 -127.414 300.646 -67.9763 114.392 PRESSAVG: 42799000 -52.8013 67.0354 30.5302 67.0354 18.1337 -19.3624 30.5302 -19.3624 0.219549 GPRESSAVG: 42799000 -52.3617 68.9477 29.5344 67.5858 16.2627 -20.245 31.5491 -20.8936 0.66181 TIMING: 42799000 CPU: 14692.9, 0.00904919/step Wall: 14692.9, 0.0090492/step, 18.1009 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42799000 1844.2502 10343.4567 6849.6427 79.6512 -67789.6096 -474.6091 0.0000 0.0000 22128.7356 -27018.4823 312.7123 -49147.2179 -26847.2836 309.8567 271.8633 286.0360 311802.2261 -11.4827 -11.8124 PRESSURE: 42799500 227.735 271.538 -388.453 271.538 -832.4 -295.486 -388.453 -295.486 -615.492 GPRESSURE: 42799500 74.4368 204.295 -579.691 281.006 -679.285 -217.609 -138.737 -170.041 -522.628 PRESSAVG: 42799500 14.4706 20.1857 -8.60826 20.1857 -29.5745 -14.3236 -8.60826 -14.3236 -0.570082 GPRESSAVG: 42799500 14.1778 19.2073 -9.27503 20.9372 -29.8602 -15.1537 -7.24198 -15.8943 1.21033 TIMING: 42799500 CPU: 14697.4, 0.00901292/step Wall: 14697.4, 0.00901292/step, 18.0271 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42799500 1873.6304 10293.0755 6900.2136 93.0737 -67679.2687 -695.8874 0.0000 0.0000 21994.6175 -27220.5453 310.8170 -49215.1628 -27041.0597 311.3920 -406.7189 -375.8254 311168.7415 -5.2247 -4.8240 WRITING COORDINATES TO DCD FILE AT STEP 42800000 WRITING COORDINATES TO RESTART FILE AT STEP 42800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42800000 -490.726 51.454 35.9667 51.454 -289.512 -180.185 35.9667 -180.185 708.064 GPRESSURE: 42800000 -396.316 184.327 -31.0856 40.8683 -275.131 -130.59 83.0013 -47.5076 683.674 PRESSAVG: 42800000 7.55379 17.7611 -15.8211 17.7611 -93.1272 33.2748 -15.8211 33.2748 -22.7864 GPRESSAVG: 42800000 7.25216 19.6563 -14.8763 14.7672 -94.3486 32.5313 -14.0822 33.5104 -23.1971 TIMING: 42800000 CPU: 14701.9, 0.00902007/step Wall: 14701.9, 0.00902007/step, 18.0401 hours remaining, 3707.937500 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: 42800000 1841.0773 10355.7633 6871.1515 92.5292 -67710.1174 -590.2601 0.0000 0.0000 21838.6889 -27301.1673 308.6135 -49139.8562 -27124.5865 310.0825 -24.0578 4.0756 312040.7515 -36.1199 -36.7645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42800000 PRESSURE: 42800500 -59.496 117.328 294.422 117.328 42.9108 -222.989 294.422 -222.989 -27.0776 GPRESSURE: 42800500 -108.409 -8.30668 321.592 162.403 33.751 -142.407 225.275 38.8864 10.1477 PRESSAVG: 42800500 -12.1906 8.31774 15.9625 8.31774 1.43475 -31.3244 15.9625 -31.3244 23.855 GPRESSAVG: 42800500 -12.4928 7.14253 16.3912 6.51329 2.14719 -31.2229 15.644 -32.5725 23.0363 TIMING: 42800500 CPU: 14706.4, 0.00895277/step Wall: 14706.4, 0.00895277/step, 17.9043 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42800500 1878.8386 10292.6602 6826.4199 76.0590 -68126.2358 -465.8848 0.0000 0.0000 21683.4573 -27834.6856 306.4199 -49518.1429 -27669.1820 307.8443 -14.5543 -21.5035 310779.2197 4.3664 4.2302 LDB: ============= START OF LOAD BALANCING ============== 14708.4 LDB: ============== END OF LOAD BALANCING =============== 14708.4 LDB: =============== DONE WITH MIGRATION ================ 14708.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14708.7 LDB: Largest compute 2520 load 0.037536 is 12.5% of average load 0.301483 LDB: Average compute 0.011360 is 3.8% of average load 0.301483 LDB: TIME 14708.7 LOAD: AVG 0.301483 MAX 0.33223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14708.7 LOAD: AVG 0.301483 MAX 0.33223 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14708.7 LOAD: AVG 0.301483 MAX 0.319365 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14708.7 LDB: =============== DONE WITH MIGRATION ================ 14708.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42801000 426.604 -314.556 357.263 -314.556 98.1364 -623.744 357.263 -623.744 456.111 GPRESSURE: 42801000 511.646 -439.882 382.84 -150.153 142.97 -481.31 291.338 -455.536 396.383 PRESSAVG: 42801000 43.2076 -104.835 -39.5671 -104.835 1.17791 19.1106 -39.5671 19.1106 -10.0908 GPRESSAVG: 42801000 42.8689 -106.764 -40.3503 -104.998 0.463115 17.6947 -41.7117 17.9316 -8.29071 TIMING: 42801000 CPU: 14710.9, 0.00903868/step Wall: 14710.9, 0.00903868/step, 18.0749 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42801000 1852.5154 10349.7456 6868.2296 84.4190 -68092.9732 -427.4966 0.0000 0.0000 21948.3615 -27417.1987 310.1634 -49365.5602 -27248.5539 308.4397 326.9504 350.3330 309922.5136 11.4316 11.6804 PRESSURE: 42801500 -1026.4 164.546 -136.757 164.546 -0.637007 122.361 -136.757 122.361 -174.116 GPRESSURE: 42801500 -994.483 47.1774 -8.54033 -43.4959 76.3187 315.095 -25.1393 112.708 -204.785 PRESSAVG: 42801500 16.0563 -77.0262 -41.8404 -77.0262 28.8341 19.6759 -41.8404 19.6759 -7.72867 GPRESSAVG: 42801500 15.8791 -78.5308 -38.9218 -76.598 27.9002 18.8503 -41.5817 19.0364 -7.98878 TIMING: 42801500 CPU: 14715.4, 0.00898711/step Wall: 14715.4, 0.00898711/step, 17.9705 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42801500 1934.7683 10454.3340 6895.0970 80.5506 -67812.8332 -619.1603 0.0000 0.0000 21781.6311 -27285.6126 307.8072 -49067.2437 -27118.2219 310.4288 -400.3859 -374.3163 311860.4439 12.3872 11.9302 PRESSURE: 42802000 369.376 -55.4886 -107.15 -55.4886 -126.551 303.948 -107.15 303.948 318.959 GPRESSURE: 42802000 237.852 -360.434 -85.3011 33.9051 -41.1152 395.876 -123.297 425.79 380.255 PRESSAVG: 42802000 -27.7086 -52.1826 -18.1869 -52.1826 -30.2685 38.9471 -18.1869 38.9471 -19.4912 GPRESSAVG: 42802000 -26.4806 -54.2876 -21.8022 -53.6869 -30.0085 39.364 -17.6504 37.9422 -20.4921 TIMING: 42802000 CPU: 14719.9, 0.00895524/step Wall: 14719.9, 0.00895524/step, 17.9055 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42802000 1863.0142 10304.6488 6875.8501 73.8807 -67807.7818 -474.6276 0.0000 0.0000 22062.7354 -27102.2803 311.7797 -49165.0157 -26925.6047 309.6103 187.2614 192.3305 312398.9047 -25.8228 -25.6604 LDB: ============= START OF LOAD BALANCING ============== 14722.7 LDB: ============== END OF LOAD BALANCING =============== 14722.7 LDB: =============== DONE WITH MIGRATION ================ 14722.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14723.1 LDB: Largest compute 2520 load 0.035104 is 11.7% of average load 0.299477 LDB: Average compute 0.011312 is 3.8% of average load 0.299477 LDB: TIME 14723.1 LOAD: AVG 0.299477 MAX 0.326011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14723.1 LOAD: AVG 0.299477 MAX 0.326011 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14723.1 LOAD: AVG 0.299477 MAX 0.316669 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14723.1 LDB: =============== DONE WITH MIGRATION ================ 14723.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42802500 -294.644 95.4999 306.181 95.4999 118.691 -63.0891 306.181 -63.0891 -296.074 GPRESSURE: 42802500 -300.246 37.2813 158.408 -0.324776 41.8565 -134.835 310.05 -52.5151 -164.898 PRESSAVG: 42802500 44.0399 -103.151 -4.52052 -103.151 -8.34894 13.9906 -4.52052 13.9906 -33.3762 GPRESSAVG: 42802500 42.9905 -102.702 -1.84932 -104.404 -11.0429 14.112 -4.71412 14.2049 -34.7064 TIMING: 42802500 CPU: 14724.4, 0.00902785/step Wall: 14724.4, 0.00902785/step, 18.0494 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42802500 1838.7853 10349.8387 6925.0621 94.6307 -67710.4598 -449.1855 0.0000 0.0000 21873.3735 -27077.9549 309.1037 -48951.3284 -26905.8425 311.1605 -157.3422 -141.0959 310371.2382 0.7716 -0.9196 PRESSURE: 42803000 -683.137 183.218 -189.683 183.218 -98.7082 145.169 -189.683 145.169 -271.77 GPRESSURE: 42803000 -619.86 252.937 -253.199 116.458 -143.844 104.918 -97.4681 240.621 -256.342 PRESSAVG: 42803000 -23.9681 -38.4511 -54.6811 -38.4511 35.3092 27.3938 -54.6811 27.3938 -4.56707 GPRESSAVG: 42803000 -22.3157 -37.4854 -55.9532 -38.8712 38.5756 29.2659 -53.4268 29.0016 -4.80007 TIMING: 42803000 CPU: 14728.9, 0.00891875/step Wall: 14728.9, 0.00891875/step, 17.8301 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42803000 1886.8652 10410.0823 6875.3959 91.8089 -67892.7015 -488.9968 0.0000 0.0000 22030.4426 -27087.1033 311.3233 -49117.5459 -26914.2517 310.5537 -351.2051 -340.0155 312137.1987 2.2580 3.8200 PRESSURE: 42803500 -94.6267 206.926 168.239 206.926 -142.746 -171.599 168.239 -171.599 -465.894 GPRESSURE: 42803500 -308.075 238.55 62.9804 127.174 -18.0509 -133.046 228.896 -236.023 -347.881 PRESSAVG: 42803500 -8.79203 -114.415 -26.1518 -114.415 -21.6611 -18.3448 -26.1518 -18.3448 30.3078 GPRESSAVG: 42803500 -7.95943 -116.172 -26.019 -115.257 -22.1103 -19.2116 -25.4342 -20.689 30.0645 TIMING: 42803500 CPU: 14733.4, 0.00897004/step Wall: 14733.4, 0.00897004/step, 17.9314 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42803500 1892.0805 10283.8615 6826.8243 69.6662 -67690.8177 -673.4697 0.0000 0.0000 21894.7928 -27397.0621 309.4064 -49291.8549 -27230.7360 310.8269 -234.4223 -224.6689 312153.0795 -0.0484 -0.0017 LDB: ============= START OF LOAD BALANCING ============== 14737.1 LDB: ============== END OF LOAD BALANCING =============== 14737.1 LDB: =============== DONE WITH MIGRATION ================ 14737.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14737.5 LDB: Largest compute 2529 load 0.036247 is 12.1% of average load 0.300283 LDB: Average compute 0.011330 is 3.8% of average load 0.300283 LDB: TIME 14737.5 LOAD: AVG 0.300283 MAX 0.325951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14737.5 LOAD: AVG 0.300283 MAX 0.325951 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14737.5 LOAD: AVG 0.300283 MAX 0.318147 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14737.5 LDB: =============== DONE WITH MIGRATION ================ 14737.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42804000 297.578 357.883 -172.725 357.883 343.717 -415.509 -172.725 -415.509 112.18 GPRESSURE: 42804000 369.808 275.027 67.6975 329.612 332.068 -255.356 -407.013 -362.364 135.719 PRESSAVG: 42804000 20.4122 -120.591 -17.8996 -120.591 16.7398 -1.44914 -17.8996 -1.44914 -3.94846 GPRESSAVG: 42804000 19.519 -120.323 -18.9917 -120.452 16.8965 -1.0007 -21.4033 -3.10837 -4.36707 TIMING: 42804000 CPU: 14737.8, 0.00893217/step Wall: 14737.8, 0.00893217/step, 17.8544 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42804000 1882.7754 10353.9707 6872.2849 80.6697 -68167.7112 -289.4247 0.0000 0.0000 22057.4083 -27210.0270 311.7044 -49267.4353 -27037.5909 310.5998 251.1584 279.1980 311457.6184 11.0678 10.6828 PRESSURE: 42804500 -188.75 -9.93222 5.09263 -9.93222 758.947 188.4 5.09263 188.4 266.723 GPRESSURE: 42804500 48.6769 35.9124 -26.1734 6.61723 545.699 348.558 -8.29172 -74.214 328.985 PRESSAVG: 42804500 -30.3265 -40.0036 -25.418 -40.0036 82.7114 -30.3226 -25.418 -30.3226 -13.7846 GPRESSAVG: 42804500 -28.7542 -39.4353 -26.0948 -37.9015 83.4621 -31.6739 -23.2611 -30.6276 -12.0062 TIMING: 42804500 CPU: 14742.3, 0.00886994/step Wall: 14742.3, 0.00886994/step, 17.7288 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42804500 1822.8925 10384.5729 6856.6433 81.3894 -68013.1024 -294.5562 0.0000 0.0000 21715.1120 -27447.0484 306.8672 -49162.1604 -27276.8545 308.9038 278.9734 307.7869 311574.9482 12.8668 14.2339 PRESSURE: 42805000 42.1183 182.653 -180.435 182.653 456.2 48.5953 -180.435 48.5953 66.9058 GPRESSURE: 42805000 197.762 12.683 -47.2629 53.1231 409.901 6.64223 -237.673 103.85 47.506 PRESSAVG: 42805000 -57.8694 -30.5726 -30.6443 -30.5726 42.4123 -51.9119 -30.6443 -51.9119 -35.6819 GPRESSAVG: 42805000 -57.2126 -30.1903 -31.8338 -31.6725 41.6696 -52.1806 -32.2336 -50.6769 -32.429 TIMING: 42805000 CPU: 14746.7, 0.00889058/step Wall: 14746.7, 0.00889058/step, 17.7688 hours remaining, 3707.937500 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: 42805000 1845.5817 10371.0952 6879.9083 93.9551 -67992.7921 -460.9121 0.0000 0.0000 21824.7362 -27438.4278 308.4164 -49263.1639 -27268.8515 309.8261 188.4081 218.3896 311627.3010 -17.0463 -15.9907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42805000 WRITING COORDINATES TO DCD FILE AT STEP 42805000 WRITING COORDINATES TO RESTART FILE AT STEP 42805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42805000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 14751.3 LDB: ============== END OF LOAD BALANCING =============== 14751.3 LDB: =============== DONE WITH MIGRATION ================ 14751.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14751.7 LDB: Largest compute 2778 load 0.038493 is 12.8% of average load 0.301325 LDB: Average compute 0.011339 is 3.8% of average load 0.301325 LDB: TIME 14751.7 LOAD: AVG 0.301325 MAX 0.334894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14751.7 LOAD: AVG 0.301325 MAX 0.334894 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14751.7 LOAD: AVG 0.301325 MAX 0.318384 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14751.7 LDB: =============== DONE WITH MIGRATION ================ 14751.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42805500 -157.284 -159.594 72.0122 -159.594 3.91943 327.362 72.0122 327.362 314.086 GPRESSURE: 42805500 48.8594 -26.2448 118.858 -357.798 -72.1249 424.278 -34.1579 351.408 296.318 PRESSAVG: 42805500 -48.9326 -11.8782 -28.9271 -11.8782 27.8153 -35.8696 -28.9271 -35.8696 -6.79273 GPRESSAVG: 42805500 -51.1809 -12.1632 -28.887 -12.4684 29.2821 -34.9732 -28.8466 -34.6211 -6.92717 TIMING: 42805500 CPU: 14751.2, 0.00895299/step Wall: 14751.2, 0.00895299/step, 17.8923 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42805500 1879.1623 10233.3893 6893.6767 80.2862 -67507.6116 -594.3055 0.0000 0.0000 22051.0588 -26964.3438 311.6146 -49015.4026 -26790.3247 310.5134 53.5738 91.0174 312158.9817 -9.3034 -9.6087 PRESSURE: 42806000 -810.954 -304.241 233.894 -304.241 -71.1085 -338.175 233.894 -338.175 94.8189 GPRESSURE: 42806000 -755.405 -231.213 282.912 -284.726 14.7458 -271.589 362.401 -480.804 -28.208 PRESSAVG: 42806000 -40.1377 -26.4627 -48.1126 -26.4627 -31.9342 -37.3959 -48.1126 -37.3959 8.4504 GPRESSAVG: 42806000 -38.9198 -28.2629 -47.7907 -26.264 -31.9943 -37.1063 -46.7335 -38.071 8.25532 TIMING: 42806000 CPU: 14755.6, 0.00885057/step Wall: 14755.6, 0.00885057/step, 17.6864 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42806000 1813.1043 10294.5336 6872.4346 84.5233 -67522.7930 -717.0706 0.0000 0.0000 21920.3403 -27254.9276 309.7674 -49175.2679 -27077.8026 310.1574 -262.4145 -256.2889 311773.3045 -21.2072 -20.8863 PRESSURE: 42806500 -515.063 -106.93 -424.399 -106.93 -67.0568 75.6669 -424.399 75.6669 -628.58 GPRESSURE: 42806500 -442.083 -60.4232 -338.278 -25.869 -82.6915 192.952 -347.746 43.6271 -610.664 PRESSAVG: 42806500 -70.1152 -58.1276 -63.5572 -58.1276 53.6176 -4.4749 -63.5572 -4.4749 -26.7955 GPRESSAVG: 42806500 -68.8396 -57.3149 -64.1764 -57.5157 52.4881 -5.8493 -63.3836 -4.5531 -25.6432 TIMING: 42806500 CPU: 14760.1, 0.00890863/step Wall: 14760.1, 0.00890863/step, 17.8012 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42806500 1879.9485 10383.9561 6800.0590 81.9070 -67759.0307 -409.0970 0.0000 0.0000 21950.5721 -27071.6849 310.1946 -49022.2570 -26898.8647 309.3127 -403.5665 -378.4796 312394.6192 -14.4310 -13.9982 LDB: ============= START OF LOAD BALANCING ============== 14765.6 LDB: ============== END OF LOAD BALANCING =============== 14765.6 LDB: =============== DONE WITH MIGRATION ================ 14765.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14765.9 LDB: Largest compute 2520 load 0.038301 is 12.7% of average load 0.301544 LDB: Average compute 0.011376 is 3.8% of average load 0.301544 LDB: TIME 14765.9 LOAD: AVG 0.301544 MAX 0.32308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14765.9 LOAD: AVG 0.301544 MAX 0.32308 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14765.9 LOAD: AVG 0.301544 MAX 0.318527 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14766 LDB: =============== DONE WITH MIGRATION ================ 14766 Info: useSync: 1 useProxySync: 0 PRESSURE: 42807000 -217.68 -428.405 242.449 -428.405 524.454 -76.6969 242.449 -76.6969 -101.637 GPRESSURE: 42807000 -86.5859 -504.898 248.727 -133.783 503.657 -117.851 169.355 44.3385 -145.327 PRESSAVG: 42807000 -14.0577 -134.265 -32.9647 -134.265 13.1719 -4.63793 -32.9647 -4.63793 3.28905 GPRESSAVG: 42807000 -14.0866 -136.473 -30.8639 -134.464 11.4468 -4.26178 -31.773 -2.71867 4.57171 TIMING: 42807000 CPU: 14764.5, 0.00895391/step Wall: 14764.5, 0.00895391/step, 17.8904 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42807000 1858.3969 10268.2090 6839.6359 85.7605 -67612.3388 -550.1890 0.0000 0.0000 21889.7992 -27220.7262 309.3358 -49110.5254 -27046.3621 310.0873 68.3786 90.5812 312582.5059 0.8011 0.6440 PRESSURE: 42807500 -59.2684 46.2378 105.358 46.2378 -180.203 -278.515 105.358 -278.515 540.332 GPRESSURE: 42807500 59.7488 95.1546 176.177 61.8444 -260.637 -223.156 124.148 -166.087 547.591 PRESSAVG: 42807500 -55.2534 -24.0579 -3.61313 -24.0579 44.7667 8.77819 -3.61313 8.77819 18.8751 GPRESSAVG: 42807500 -56.8471 -22.1479 -2.41818 -25.291 45.7047 8.80276 -2.61458 9.17383 18.4106 TIMING: 42807500 CPU: 14769, 0.0088259/step Wall: 14769, 0.0088259/step, 17.6334 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42807500 1889.4104 10263.9728 6838.3313 84.9522 -67922.5093 -310.4494 0.0000 0.0000 21890.8880 -27265.4040 309.3512 -49156.2919 -27091.4833 309.2435 100.2870 115.5676 312743.9121 2.7961 2.4228 PRESSURE: 42808000 -140.347 208.97 175.342 208.97 685.894 -53.672 175.342 -53.672 -226.974 GPRESSURE: 42808000 -144.257 192.659 262.872 183.525 568.245 -19.6176 27.5919 -125.851 -58.4969 PRESSAVG: 42808000 -40.2671 -15.504 -64.6837 -15.504 46.8624 5.3079 -64.6837 5.3079 5.80757 GPRESSAVG: 42808000 -40.2326 -15.571 -66.5753 -14.8844 48.926 4.14408 -64.9547 2.79772 7.27626 TIMING: 42808000 CPU: 14773.4, 0.00883859/step Wall: 14773.4, 0.00883859/step, 17.6575 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42808000 1864.6692 10403.0803 6838.5729 94.3527 -67654.2308 -610.3164 0.0000 0.0000 21934.7044 -27129.1675 309.9704 -49063.8719 -26964.7121 310.1695 106.1909 121.8305 311418.3647 4.1343 5.3232 PRESSURE: 42808500 271.98 101.237 223.105 101.237 -6.20523 -22.001 223.105 -22.001 -438.362 GPRESSURE: 42808500 303.925 94.3974 260.843 -13.2664 0.17375 37.767 248.358 230.253 -473.144 PRESSAVG: 42808500 -6.71838 -5.87031 -10.4623 -5.87031 10.5726 35.2909 -10.4623 35.2909 15.8074 GPRESSAVG: 42808500 -5.68363 -5.89034 -11.652 -5.9161 10.1591 35.3406 -9.39046 34.9387 15.6069 TIMING: 42808500 CPU: 14777.8, 0.00888054/step Wall: 14777.8, 0.00888054/step, 17.7401 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42808500 1777.4551 10268.3787 6888.1939 87.8164 -67636.4398 -686.2891 0.0000 0.0000 22074.6689 -27226.2159 311.9483 -49300.8848 -27049.0471 310.1716 -57.5288 -56.3486 313495.2750 6.5539 6.6941 LDB: ============= START OF LOAD BALANCING ============== 14779.8 LDB: ============== END OF LOAD BALANCING =============== 14779.8 LDB: =============== DONE WITH MIGRATION ================ 14779.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14780.1 LDB: Largest compute 137 load 0.036086 is 12.0% of average load 0.300070 LDB: Average compute 0.011323 is 3.8% of average load 0.300070 LDB: TIME 14780.1 LOAD: AVG 0.30007 MAX 0.322313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14780.1 LOAD: AVG 0.30007 MAX 0.322313 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14780.1 LOAD: AVG 0.30007 MAX 0.317892 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14780.1 LDB: =============== DONE WITH MIGRATION ================ 14780.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42809000 -65.551 -152.751 -363.465 -152.751 86.1317 404.388 -363.465 404.388 263.172 GPRESSURE: 42809000 -59.8956 -246.655 -218.658 92.7179 139.807 302.61 -411.87 341.82 195.885 PRESSAVG: 42809000 -8.97391 -54.8967 59.5063 -54.8967 -27.9904 -12.094 59.5063 -12.094 -7.56439 GPRESSAVG: 42809000 -11.7458 -56.0476 58.4696 -53.3743 -27.2107 -13.8107 55.7536 -12.4659 -9.23304 TIMING: 42809000 CPU: 14782.3, 0.00895994/step Wall: 14782.3, 0.00895994/step, 17.8975 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42809000 1904.1647 10454.7675 6830.7502 81.9013 -67931.9513 -443.4680 0.0000 0.0000 21832.2070 -27271.6286 308.5219 -49103.8357 -27100.8436 310.3720 94.5842 91.9320 311279.6756 -14.8429 -16.0632 PRESSURE: 42809500 -126.681 82.0843 95.1558 82.0843 -24.1924 22.7484 95.1558 22.7484 -48.6439 GPRESSURE: 42809500 -54.4182 120.61 96.2407 -24.3223 67.3261 103.14 -35.411 -48.125 -210.263 PRESSAVG: 42809500 -16.9006 -19.7988 21.2782 -19.7988 18.9768 -6.31945 21.2782 -6.31945 11.2648 GPRESSAVG: 42809500 -17.561 -19.43 20.4347 -21.5553 20.2633 -6.09593 23.7526 -8.42843 11.2694 TIMING: 42809500 CPU: 14786.7, 0.00888431/step Wall: 14786.7, 0.00888432/step, 17.7452 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42809500 1931.7492 10470.0229 6843.9595 89.5891 -68087.2860 -395.0156 0.0000 0.0000 21898.7801 -27248.2010 309.4627 -49146.9810 -27080.8942 309.9950 -66.5058 -65.7852 311021.3282 4.4470 4.6572 WRITING COORDINATES TO DCD FILE AT STEP 42810000 WRITING COORDINATES TO RESTART FILE AT STEP 42810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42810000 -441.928 -158.87 -76.1231 -158.87 0.474034 -485.359 -76.1231 -485.359 237.478 GPRESSURE: 42810000 -354.872 -250.534 -39.1616 -199.663 118.129 -456.232 -163.376 -500.565 163.604 PRESSAVG: 42810000 5.00292 1.44332 -15.4978 1.44332 30.5497 55.1179 -15.4978 55.1179 0.432674 GPRESSAVG: 42810000 7.09306 1.87316 -14.8363 2.78635 31.0122 55.8463 -15.8881 55.6639 2.15062 TIMING: 42810000 CPU: 14791.2, 0.00891933/step Wall: 14791.2, 0.00891933/step, 17.8139 hours remaining, 3707.937500 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: 42810000 1909.8550 10266.0094 6907.8682 83.7179 -67827.9025 -495.9298 0.0000 0.0000 21882.0611 -27274.3207 309.2265 -49156.3818 -27102.7208 310.0717 -67.9921 -24.3797 311841.4001 11.9951 13.4186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42810000 LDB: ============= START OF LOAD BALANCING ============== 14794 LDB: ============== END OF LOAD BALANCING =============== 14794 LDB: =============== DONE WITH MIGRATION ================ 14794 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14794.4 LDB: Largest compute 93 load 0.038263 is 12.8% of average load 0.300068 LDB: Average compute 0.011292 is 3.8% of average load 0.300068 LDB: TIME 14794.4 LOAD: AVG 0.300068 MAX 0.324095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14794.4 LOAD: AVG 0.300068 MAX 0.324095 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14794.4 LOAD: AVG 0.300068 MAX 0.317443 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14794.4 LDB: =============== DONE WITH MIGRATION ================ 14794.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42810500 -303.199 50.8251 -156.627 50.8251 -662.701 230.52 -156.627 230.52 -282.327 GPRESSURE: 42810500 -326.126 204.63 -187.685 8.89849 -577.297 147.891 284.798 351.914 -178.83 PRESSAVG: 42810500 19.4847 -66.4505 42.7371 -66.4505 15.9728 94.666 42.7371 94.666 -30.3113 GPRESSAVG: 42810500 19.3756 -66.4377 40.5069 -66.8053 15.6722 94.1204 42.7507 93.4675 -31.6065 TIMING: 42810500 CPU: 14795.6, 0.00889891/step Wall: 14795.6, 0.0088989/step, 17.7719 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42810500 1896.4563 10337.7798 6857.1183 72.4960 -67395.9441 -638.6362 0.0000 0.0000 21922.5695 -26948.1602 309.7989 -48870.7298 -26775.6904 310.6845 -416.0754 -360.7510 312551.4718 1.7154 1.1471 PRESSURE: 42811000 -291.985 -49.1754 -53.3643 -49.1754 -756.833 119.01 -53.3643 119.01 -630.457 GPRESSURE: 42811000 -312.345 -111.72 -2.96247 -160.437 -693.868 168.807 -88.7155 273.477 -579.082 PRESSAVG: 42811000 -7.92454 -7.09149 -21.3684 -7.09149 -2.80721 36.1256 -21.3684 36.1256 46.5739 GPRESSAVG: 42811000 -8.41913 -5.69649 -21.9845 -7.95501 -3.54418 36.2783 -22.0321 36.6917 47.479 TIMING: 42811000 CPU: 14800.1, 0.00886745/step Wall: 14800.1, 0.00886745/step, 17.7078 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42811000 1887.6109 10343.2032 6918.9227 74.9693 -67410.0497 -619.1842 0.0000 0.0000 22023.3646 -26781.1632 311.2233 -48804.5277 -26604.8933 312.0335 -559.7584 -528.4319 313195.9012 11.9474 11.8386 PRESSURE: 42811500 -168.668 4.15916 274.858 4.15916 397.428 14.1414 274.858 14.1414 -59.2609 GPRESSURE: 42811500 -126.735 158.024 447.349 78.1859 324.422 164.963 374.221 -85.7701 21.2912 PRESSAVG: 42811500 25.5865 -34.7994 12.9736 -34.7994 -27.9362 48.1248 12.9736 48.1248 23.7247 GPRESSAVG: 42811500 25.2908 -37.407 14.6343 -33.5388 -28.6684 47.5155 11.625 48.5142 23.1162 TIMING: 42811500 CPU: 14804.5, 0.00888116/step Wall: 14804.5, 0.00888116/step, 17.734 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42811500 1868.0445 10318.8153 6859.2506 78.6875 -67807.1837 -625.5802 0.0000 0.0000 21970.4974 -27337.4686 310.4762 -49307.9660 -27160.1051 311.1154 56.4994 72.9925 310606.3311 7.1250 6.5795 LDB: ============= START OF LOAD BALANCING ============== 14808.2 LDB: ============== END OF LOAD BALANCING =============== 14808.2 LDB: =============== DONE WITH MIGRATION ================ 14808.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14808.6 LDB: Largest compute 2506 load 0.036621 is 12.1% of average load 0.301675 LDB: Average compute 0.011372 is 3.8% of average load 0.301675 LDB: TIME 14808.6 LOAD: AVG 0.301675 MAX 0.321572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14808.6 LOAD: AVG 0.301675 MAX 0.321572 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14808.6 LOAD: AVG 0.301675 MAX 0.319759 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14808.6 LDB: =============== DONE WITH MIGRATION ================ 14808.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42812000 -189.751 96.6132 137.894 96.6132 -318.052 44.7262 137.894 44.7262 -402.116 GPRESSURE: 42812000 -309.871 70.4093 170.807 -18.4748 -362.842 15.3675 265.839 134.453 -218.419 PRESSAVG: 42812000 -134.41 -39.4148 -13.5562 -39.4148 91.2706 1.08599 -13.5562 1.08599 -21.7994 GPRESSAVG: 42812000 -132.512 -41.9665 -14.5621 -40.3886 90.0928 -0.308897 -13.6349 0.0261594 -20.9788 TIMING: 42812000 CPU: 14808.9, 0.0088506/step Wall: 14808.9, 0.0088506/step, 17.6717 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42812000 1893.7154 10348.5242 6855.4777 89.7341 -67855.7645 -601.0240 0.0000 0.0000 21865.2022 -27404.1349 308.9882 -49269.3372 -27240.1642 309.6840 -303.3064 -297.0443 311477.9355 -21.6463 -21.1326 PRESSURE: 42812500 324.671 -181.684 303.793 -181.684 -51.401 191.357 303.793 191.357 -61.4162 GPRESSURE: 42812500 401.167 -179.256 245.292 -186.44 -188.077 109.48 432.767 244.12 3.31755 PRESSAVG: 42812500 -13.2189 1.01973 17.2362 1.01973 80.0778 49.6119 17.2362 49.6119 0.264571 GPRESSAVG: 42812500 -13.1886 1.26996 18.5735 1.28175 78.1891 49.5713 15.8308 49.1991 1.61182 TIMING: 42812500 CPU: 14813.4, 0.00886434/step Wall: 14813.4, 0.00886434/step, 17.6979 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42812500 1865.9188 10318.1619 6898.6176 76.6413 -67567.8968 -811.6743 0.0000 0.0000 21916.4795 -27303.7520 309.7128 -49220.2315 -27134.0115 309.6404 70.6181 72.1358 311649.5943 22.3745 22.2041 PRESSURE: 42813000 179.284 -103.938 -22.9609 -103.938 -204.773 -64.2568 -22.9609 -64.2568 131.321 GPRESSURE: 42813000 34.9238 -45.873 60.8553 -293.732 -83.2295 -156.064 57.9513 37.8732 231.511 PRESSAVG: 42813000 -99.8157 10.8801 -37.4049 10.8801 65.6736 28.1645 -37.4049 28.1645 13.8699 GPRESSAVG: 42813000 -99.3288 10.7936 -38.0095 11.2016 65.9562 28.3421 -37.7932 29.9203 15.7574 TIMING: 42813000 CPU: 14817.8, 0.00894099/step Wall: 14817.8, 0.00894099/step, 17.8497 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42813000 1885.0839 10376.6029 6887.5246 85.6411 -67475.6734 -723.6710 0.0000 0.0000 21904.3549 -27060.1369 309.5415 -48964.4919 -26891.9393 309.9483 35.2773 61.0684 311979.5976 -6.7574 -5.8718 LDB: ============= START OF LOAD BALANCING ============== 14822.4 LDB: ============== END OF LOAD BALANCING =============== 14822.4 LDB: =============== DONE WITH MIGRATION ================ 14822.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14822.8 LDB: Largest compute 2506 load 0.037606 is 12.5% of average load 0.300139 LDB: Average compute 0.011340 is 3.8% of average load 0.300139 LDB: TIME 14822.8 LOAD: AVG 0.300139 MAX 0.318259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14822.8 LOAD: AVG 0.300139 MAX 0.318259 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14822.8 LOAD: AVG 0.300139 MAX 0.317788 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14822.8 LDB: =============== DONE WITH MIGRATION ================ 14822.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42813500 118.965 65.8317 -353.668 65.8317 124.379 -111.462 -353.668 -111.462 -160.792 GPRESSURE: 42813500 76.3559 112.654 -278.836 70.5621 274.501 -193.533 -468.883 -57.5712 -173.231 PRESSAVG: 42813500 -55.9176 -16.6954 -14.8393 -16.6954 39.6507 37.3548 -14.8393 37.3548 20.502 GPRESSAVG: 42813500 -55.9474 -17.335 -13.994 -15.4716 38.3131 35.8239 -13.7835 35.5309 21.6578 TIMING: 42813500 CPU: 14822.3, 0.00887489/step Wall: 14822.3, 0.00887489/step, 17.7165 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42813500 1848.4712 10372.7692 6907.5584 81.6093 -67869.4402 -581.6123 0.0000 0.0000 22062.8446 -27177.7997 311.7812 -49240.6444 -27012.6049 310.6137 27.5173 59.2088 311181.7869 1.4117 1.3412 PRESSURE: 42814000 275.24 79.7032 -204.701 79.7032 -469.705 -161.825 -204.701 -161.825 -351.647 GPRESSURE: 42814000 316.624 157.416 -238.146 80.9765 -379.284 -195.836 16.5398 201.008 -387.473 PRESSAVG: 42814000 33.4902 -17.7054 -68.4009 -17.7054 -43.7339 -13.9167 -68.4009 -13.9167 21.6691 GPRESSAVG: 42814000 32.9012 -16.1006 -68.3456 -16.3942 -42.3458 -14.543 -66.8285 -12.9657 20.4844 TIMING: 42814000 CPU: 14826.7, 0.00888362/step Wall: 14826.7, 0.00888363/step, 17.7327 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42814000 1871.8904 10400.0922 6838.6097 84.4096 -67717.3271 -696.6260 0.0000 0.0000 21921.2171 -27297.7341 309.7798 -49218.9512 -27121.8766 310.8268 -182.0372 -150.0443 310686.9249 3.8085 3.6799 PRESSURE: 42814500 239.185 -8.03636 -86.9822 -8.03636 189.975 211.39 -86.9822 211.39 143.714 GPRESSURE: 42814500 368.905 -92.8775 -98.9516 29.5284 95.7061 289.365 -212.747 159.976 139.644 PRESSAVG: 42814500 33.9428 -13.6773 -12.1211 -13.6773 -15.6317 15.2106 -12.1211 15.2106 5.60747 GPRESSAVG: 42814500 34.0615 -14.3086 -13.9812 -12.831 -14.0946 16.0304 -13.4592 14.3424 3.5642 TIMING: 42814500 CPU: 14831.2, 0.00896486/step Wall: 14831.2, 0.00896486/step, 17.8936 hours remaining, 3707.937500 MB of memory in use. ENERGY: 42814500 1857.9527 10212.3392 6864.6212 90.0002 -67632.6522 -745.0879 0.0000 0.0000 22070.2287 -27282.5981 311.8855 -49352.8268 -27095.9439 310.2647 190.9578 201.4183 310956.8562 7.9729 7.8437 LDB: ============= START OF LOAD BALANCING ============== 14836.7 LDB: ============== END OF LOAD BALANCING =============== 14836.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14836.7 LDB: ============= START OF LOAD BALANCING ============== 14837.1 LDB: Largest compute 2597 load 0.038529 is 12.9% of average load 0.298996 LDB: Average compute 0.011277 is 3.8% of average load 0.298996 LDB: TIME 14837.1 LOAD: AVG 0.298996 MAX 0.325096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3707.94 MB LDB: TIME 14837.1 LOAD: AVG 0.298996 MAX 0.325096 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: TIME 14837.1 LOAD: AVG 0.298996 MAX 0.315942 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3707.94 MB LDB: ============== END OF LOAD BALANCING =============== 14837.1 LDB: =============== DONE WITH MIGRATION ================ 14837.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42815000 WRITING COORDINATES TO RESTART FILE AT STEP 42815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42815000 64.5287 95.933 80.125 95.933 290.342 -476.688 80.125 -476.688 -387.137 GPRESSURE: 42815000 79.8116 -155.629 41.0434 279.42 205.97 -349.349 73.3404 -474.93 -340.638 PRESSAVG: 42815000 -50.3347 28.3626 -61.1457 28.3626 39.706 -24.9406 -61.1457 -24.9406 -0.441046 GPRESSAVG: 42815000 -50.9436 26.9049 -61.4898 30.8774 40.101 -24.304 -60.0572 -25.3245 -3.24376 TIMING: 42815000 CPU: 14835.7, 0.00897839/step Wall: 14835.7, 0.00897839/step, 17.9194 hours remaining, 3708.070312 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: 42815000 1909.0132 10453.1184 6811.7249 78.2993 -67763.5264 -576.8358 0.0000 0.0000 21815.4953 -27272.7112 308.2858 -49088.2065 -27106.8320 309.2224 -10.7555 -18.2856 312503.2765 -3.6899 -4.6955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42815000 PRESSURE: 42815500 -21.0476 -292.162 -179.178 -292.162 -243.415 80.9744 -179.178 80.9744 -82.7784 GPRESSURE: 42815500 -121.269 -96.6352 -171.772 -277.003 -80.0029 96.3161 -150.006 191.584 -95.0997 PRESSAVG: 42815500 45.829 32.7078 80.5713 32.7078 -24.2132 -19.3432 80.5713 -19.3432 -4.9588 GPRESSAVG: 42815500 46.9375 34.1547 80.9781 31.3059 -26.0875 -20.0432 79.5971 -17.6968 -2.43826 TIMING: 42815500 CPU: 14840.1, 0.00886268/step Wall: 14840.1, 0.00886267/step, 17.6872 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42815500 1860.1512 10387.9543 6821.8922 79.7546 -67826.5366 -540.9048 0.0000 0.0000 21848.8924 -27368.7967 308.7577 -49217.6891 -27192.7958 309.6429 -115.7471 -98.7906 312287.4739 5.5523 6.1372 PRESSURE: 42816000 274.86 -107.781 -193.155 -107.781 384.922 -29.0203 -193.155 -29.0203 -528.685 GPRESSURE: 42816000 36.5277 92.5162 -219.614 -246.028 465.715 -239.755 -90.776 -101.273 -404.094 PRESSAVG: 42816000 21.6363 70.3163 -5.03527 70.3163 -53.0916 13.1654 -5.03527 13.1654 9.74723 GPRESSAVG: 42816000 20.8783 68.4094 -5.81591 70.8766 -53.2236 13.7541 -7.81513 13.9108 9.89749 TIMING: 42816000 CPU: 14844.6, 0.00884289/step Wall: 14844.6, 0.00884289/step, 17.6465 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42816000 1874.4056 10359.0234 6832.4580 83.0943 -68028.8735 -422.6212 0.0000 0.0000 21952.2395 -27350.2739 310.2182 -49302.5134 -27176.4008 310.2907 43.6988 32.7163 310325.6998 -7.2360 -7.4826 PRESSURE: 42816500 -49.0073 146.542 83.7961 146.542 -327.121 45.854 83.7961 45.854 -97.0347 GPRESSURE: 42816500 -188.845 154.467 24.6469 179.96 -178.506 152.826 -21.9456 116.082 -116.412 PRESSAVG: 42816500 75.2219 35.3866 -60.8736 35.3866 -86.9007 -5.25086 -60.8736 -5.25086 -8.17238 GPRESSAVG: 42816500 75.897 36.2556 -59.1279 35.072 -84.6364 -5.99421 -60.5433 -6.59005 -7.47229 TIMING: 42816500 CPU: 14849, 0.00887139/step Wall: 14849, 0.00887139/step, 17.7021 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42816500 1810.2570 10426.1823 6836.7469 76.8154 -67655.9701 -612.2362 0.0000 0.0000 21787.5249 -27330.6798 307.8905 -49118.2047 -27158.2063 309.2035 -157.7210 -161.2543 311643.4621 -6.6171 -5.4039 LDB: ============= START OF LOAD BALANCING ============== 14850.9 LDB: ============== END OF LOAD BALANCING =============== 14850.9 LDB: =============== DONE WITH MIGRATION ================ 14850.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14851.3 LDB: Largest compute 2548 load 0.036972 is 12.3% of average load 0.300346 LDB: Average compute 0.011332 is 3.8% of average load 0.300346 LDB: TIME 14851.3 LOAD: AVG 0.300346 MAX 0.32679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14851.3 LOAD: AVG 0.300346 MAX 0.32679 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14851.3 LOAD: AVG 0.300346 MAX 0.318061 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14851.3 LDB: =============== DONE WITH MIGRATION ================ 14851.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42817000 128.513 -475.236 -186.294 -475.236 265.144 184.994 -186.294 184.994 38.3438 GPRESSURE: 42817000 178.613 -366.588 -80.962 -394.178 156.958 -88.8309 -46.8956 212.821 102.754 PRESSAVG: 42817000 7.56266 32.5679 0.922455 32.5679 3.61129 67.8098 0.922456 67.8098 11.0289 GPRESSAVG: 42817000 9.1533 33.0585 -0.0797378 31.1903 4.6136 67.3386 0.658957 67.0434 10.1791 TIMING: 42817000 CPU: 14853.4, 0.00889875/step Wall: 14853.4, 0.00889875/step, 17.7555 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42817000 1867.3526 10307.2428 6834.9685 86.2912 -67947.3353 -495.2152 0.0000 0.0000 22150.6149 -27196.0805 313.0215 -49346.6954 -27021.4328 309.3655 144.0004 146.1082 310007.7932 7.4009 7.9820 PRESSURE: 42817500 -63.4191 -40.5511 240.073 -40.5511 -353.497 -98.1844 240.073 -98.1844 -44.6158 GPRESSURE: 42817500 -103.14 -32.1119 249.266 51.2995 -327.184 -129.309 215.548 -18.1944 7.82337 PRESSAVG: 42817500 33.3701 -34.1096 -36.4137 -34.1096 -24.6237 -13.2583 -36.4137 -13.2583 20.1396 GPRESSAVG: 42817500 32.3397 -33.625 -36.9814 -33.2693 -24.2157 -12.5856 -37.5035 -12.9349 23.1835 TIMING: 42817500 CPU: 14857.8, 0.00882532/step Wall: 14857.8, 0.00882532/step, 17.6077 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42817500 1908.9517 10270.8554 6891.6535 81.2810 -68074.6657 -421.3725 0.0000 0.0000 21910.8509 -27432.4458 309.6333 -49343.2967 -27257.6845 310.6201 -153.8438 -140.8333 310478.3390 9.6287 10.4358 PRESSURE: 42818000 -267.739 446.488 173.749 446.488 199.357 237.083 173.749 237.083 87.4049 GPRESSURE: 42818000 -126.519 296.905 269.753 338.857 8.48721 243.468 116.961 98.8214 147.929 PRESSAVG: 42818000 27.4318 -15.6015 -31.1908 -15.6015 -23.3333 -42.9511 -31.1908 -42.9511 11.1732 GPRESSAVG: 42818000 29.0403 -13.9969 -30.0659 -15.9983 -24.6643 -42.5543 -29.3968 -42.2251 11.7077 TIMING: 42818000 CPU: 14862.3, 0.00885277/step Wall: 14862.3, 0.00885277/step, 17.6613 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42818000 1889.8964 10275.9367 6850.9013 89.5956 -67920.9595 -529.5609 0.0000 0.0000 21945.2469 -27398.9434 310.1194 -49344.1903 -27226.0818 309.2464 6.3409 9.9657 311811.2379 5.0905 5.3612 LDB: ============= START OF LOAD BALANCING ============== 14865.1 LDB: ============== END OF LOAD BALANCING =============== 14865.1 LDB: =============== DONE WITH MIGRATION ================ 14865.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14865.5 LDB: Largest compute 100 load 0.040172 is 13.4% of average load 0.300810 LDB: Average compute 0.011379 is 3.8% of average load 0.300810 LDB: TIME 14865.5 LOAD: AVG 0.30081 MAX 0.325275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14865.5 LOAD: AVG 0.30081 MAX 0.325275 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14865.5 LOAD: AVG 0.30081 MAX 0.318767 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14865.5 LDB: =============== DONE WITH MIGRATION ================ 14865.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42818500 -264.679 -85.5611 -131.951 -85.5611 -144.988 75.1877 -131.951 75.1877 466.634 GPRESSURE: 42818500 -138.214 -222.777 -196.755 -88.8624 -176.468 326.433 13.0384 248.12 379.405 PRESSAVG: 42818500 50.3453 -28.9258 42.2487 -28.9258 -9.96048 -9.5414 42.2487 -9.5414 11.8926 GPRESSAVG: 42818500 49.5782 -29.7405 41.833 -27.1918 -8.47924 -9.94444 42.6985 -8.87189 9.64943 TIMING: 42818500 CPU: 14866.7, 0.00886911/step Wall: 14866.7, 0.00886911/step, 17.6926 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42818500 1826.2657 10473.2930 6846.6144 85.1653 -68084.7546 -524.7255 0.0000 0.0000 21884.5281 -27493.6137 309.2613 -49378.1418 -27321.3026 309.2591 18.9893 21.5746 311578.9156 17.4258 16.9161 PRESSURE: 42819000 -539.357 309.521 -144.354 309.521 360.332 -175.427 -144.354 -175.427 -169.731 GPRESSURE: 42819000 -558.391 276.259 19.3838 287.322 429.211 -205.817 -92.3559 -150.692 -186.455 PRESSAVG: 42819000 36.4973 21.1906 -17.0513 21.1906 14.7134 2.09593 -17.0513 2.09593 13.8072 GPRESSAVG: 42819000 35.9013 19.7644 -17.0744 19.3664 15.6175 2.72327 -18.5649 -2.03575 13.7606 TIMING: 42819000 CPU: 14871.1, 0.00884155/step Wall: 14871.1, 0.00884155/step, 17.6364 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42819000 1890.8336 10213.5054 6833.5459 73.5573 -67896.8417 -554.9896 0.0000 0.0000 21869.1939 -27571.1952 309.0446 -49440.3890 -27395.0382 308.6536 -116.2518 -105.2117 311864.9659 21.6726 21.7598 PRESSURE: 42819500 292.887 67.8572 66.43 67.8572 346.992 173.901 66.43 173.901 -158.101 GPRESSURE: 42819500 314.627 18.6026 111.473 174.092 331.665 334.289 13.4924 114.698 -139.824 PRESSAVG: 42819500 -10.447 -5.73193 -30.7013 -5.73193 0.459758 -36.4907 -30.7013 -36.4907 13.6781 GPRESSAVG: 42819500 -10.7531 -7.49756 -29.9663 -4.95347 1.72825 -35.2823 -32.1928 -35.2572 13.6247 TIMING: 42819500 CPU: 14875.6, 0.00887854/step Wall: 14875.6, 0.00887854/step, 17.709 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42819500 1870.3075 10395.7048 6852.5279 75.7944 -67880.8259 -426.6818 0.0000 0.0000 21880.4763 -27232.6968 309.2041 -49113.1731 -27065.0520 309.7343 160.5925 168.8227 312794.7685 1.2303 1.5333 LDB: ============= START OF LOAD BALANCING ============== 14879.3 LDB: ============== END OF LOAD BALANCING =============== 14879.3 LDB: =============== DONE WITH MIGRATION ================ 14879.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14879.6 LDB: Largest compute 280 load 0.039140 is 13.1% of average load 0.299777 LDB: Average compute 0.011298 is 3.8% of average load 0.299777 LDB: TIME 14879.6 LOAD: AVG 0.299777 MAX 0.320023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14879.6 LOAD: AVG 0.299777 MAX 0.320023 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14879.6 LOAD: AVG 0.299777 MAX 0.317109 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14879.6 LDB: =============== DONE WITH MIGRATION ================ 14879.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42820000 279.148 -292.626 52.6272 -292.626 467.576 550.881 52.6272 550.881 -284.501 GPRESSURE: 42820000 214.166 -318.34 45.2226 -97.4056 564.782 481.465 -223.659 457.352 -346.373 PRESSAVG: 42820000 -44.8186 31.3981 -41.5422 31.3981 18.8658 0.979259 -41.5422 0.979259 0.727381 GPRESSAVG: 42820000 -45.7082 31.2623 -42.7537 30.2984 19.3609 0.407279 -40.3724 2.65591 0.365904 TIMING: 42820000 CPU: 14880, 0.0088512/step Wall: 14880, 0.0088512/step, 17.6532 hours remaining, 3708.070312 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: 42820000 1876.0845 10223.1916 6890.7734 90.0110 -68091.8177 -396.7586 0.0000 0.0000 21965.7778 -27442.7379 310.4095 -49408.5158 -27270.1403 309.4661 154.0743 144.1917 311231.6229 -8.4085 -8.6605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42820000 WRITING COORDINATES TO DCD FILE AT STEP 42820000 WRITING COORDINATES TO RESTART FILE AT STEP 42820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42820500 37.6889 202.644 67.5247 202.644 -208.167 190.894 67.5247 190.894 63.9147 GPRESSURE: 42820500 -117.5 312.105 52.1773 13.7253 -120.465 169.892 274.196 147.475 155.414 PRESSAVG: 42820500 23.722 7.66266 -16.689 7.66266 78.8093 -47.2615 -16.689 -47.2615 -15.1596 GPRESSAVG: 42820500 24.9561 10.3081 -18.8339 6.39578 80.1259 -46.8606 -15.8167 -48.3639 -13.9014 TIMING: 42820500 CPU: 14884.4, 0.00888265/step Wall: 14884.4, 0.00888264/step, 17.7147 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42820500 1867.0823 10337.6271 6849.4256 100.8519 -67587.0093 -700.4081 0.0000 0.0000 21991.0068 -27141.4237 310.7660 -49132.4306 -26972.5742 309.1172 -35.5212 -27.5172 311658.0301 29.1239 30.3936 PRESSURE: 42821000 53.2843 184.846 79.6315 184.846 75.0585 31.814 79.6315 31.814 -701.963 GPRESSURE: 42821000 -56.7113 -6.98466 -19.6111 214.822 148.214 70.4212 -11.6012 -120.542 -579.096 PRESSAVG: 42821000 19.9924 21.9103 -14.9158 21.9103 5.74008 -78.5335 -14.9158 -78.5335 14.5704 GPRESSAVG: 42821000 20.7329 21.0165 -13.6242 19.8735 6.06701 -79.3844 -16.3589 -79.7963 14.3796 TIMING: 42821000 CPU: 14888.9, 0.0088957/step Wall: 14888.9, 0.0088957/step, 17.7395 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42821000 1859.5322 10296.7758 6817.5633 87.4016 -67798.5756 -588.6398 0.0000 0.0000 21810.7093 -27515.2331 308.2181 -49325.9424 -27340.4726 309.1321 -191.2069 -162.5308 311602.2708 13.4343 13.7265 LDB: ============= START OF LOAD BALANCING ============== 14893.5 LDB: ============== END OF LOAD BALANCING =============== 14893.5 LDB: =============== DONE WITH MIGRATION ================ 14893.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14893.8 LDB: Largest compute 280 load 0.038919 is 13.0% of average load 0.299769 LDB: Average compute 0.011351 is 3.8% of average load 0.299769 LDB: TIME 14893.8 LOAD: AVG 0.299769 MAX 0.321473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14893.8 LOAD: AVG 0.299769 MAX 0.321473 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14893.8 LOAD: AVG 0.299769 MAX 0.31609 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14893.8 LDB: =============== DONE WITH MIGRATION ================ 14893.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42821500 -550.728 -75.1515 217.432 -75.1515 -335.563 423.912 217.432 423.912 -347.006 GPRESSURE: 42821500 -523.101 210.07 68.1947 167.024 -356.402 379.468 238.203 475.463 -313.207 PRESSAVG: 42821500 -49.4233 -62.1812 45.258 -62.1812 54.6338 -18.4506 45.258 -18.4506 -0.989816 GPRESSAVG: 42821500 -48.7995 -61.8853 44.2147 -64.2378 54.2775 -18.9624 44.721 -20.2819 -1.47327 TIMING: 42821500 CPU: 14893.3, 0.00887398/step Wall: 14893.3, 0.00887398/step, 17.695 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42821500 1872.8914 10292.8963 6797.6628 80.4062 -67812.3737 -565.9809 0.0000 0.0000 21833.5187 -27500.9791 308.5405 -49334.4978 -27325.9444 309.5069 -411.0989 -397.5701 311483.1476 1.4069 1.3349 PRESSURE: 42822000 -98.4144 -418.945 -46.6614 -418.945 22.9037 -144.984 -46.6614 -144.984 -609.078 GPRESSURE: 42822000 -133.881 -478.664 40.0203 -451.285 103.147 -2.66661 86.5049 25.0585 -583.121 PRESSAVG: 42822000 -45.8953 -6.75257 34.4304 -6.75257 16.198 47.4889 34.4304 47.4889 4.31805 GPRESSAVG: 42822000 -47.0852 -6.29778 36.1806 -5.96457 18.7649 45.5417 34.5497 47.6535 6.78 TIMING: 42822000 CPU: 14897.8, 0.00892421/step Wall: 14897.8, 0.00892421/step, 17.7939 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42822000 1904.2156 10242.4979 6835.6206 82.0816 -68009.9078 -522.3159 0.0000 0.0000 21833.5333 -27634.2746 308.5407 -49467.8079 -27462.0193 308.1114 -228.1961 -204.6181 311485.8357 -8.4598 -7.1801 PRESSURE: 42822500 -21.8259 -177.49 137.501 -177.49 -846.643 112.104 137.501 112.104 332.09 GPRESSURE: 42822500 177.735 -213.96 108.795 -183.313 -918.094 78.2113 183.041 -59.2762 256.757 PRESSAVG: 42822500 -64.9848 -48.2696 -8.72136 -48.2696 105.549 -25.919 -8.72136 -25.919 22.1286 GPRESSAVG: 42822500 -64.8932 -47.1335 -8.24373 -47.0316 105.273 -24.6826 -8.44363 -28.2077 21.4174 TIMING: 42822500 CPU: 14902.2, 0.00891678/step Wall: 14902.2, 0.00891678/step, 17.7778 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42822500 1859.1017 10341.3846 6816.4585 80.3631 -67613.2658 -763.9875 0.0000 0.0000 21918.1243 -27361.8212 309.7361 -49279.9454 -27195.2656 309.1389 -178.7928 -161.2006 311300.1942 20.8977 20.5991 LDB: ============= START OF LOAD BALANCING ============== 14907.7 LDB: ============== END OF LOAD BALANCING =============== 14907.7 LDB: =============== DONE WITH MIGRATION ================ 14907.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14908.1 LDB: Largest compute 2528 load 0.036640 is 12.2% of average load 0.301264 LDB: Average compute 0.011359 is 3.8% of average load 0.301264 LDB: TIME 14908.1 LOAD: AVG 0.301264 MAX 0.319619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14908.1 LOAD: AVG 0.301264 MAX 0.319619 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14908.1 LOAD: AVG 0.301264 MAX 0.318796 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14908.1 LDB: =============== DONE WITH MIGRATION ================ 14908.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42823000 28.4028 -25.2059 -147.853 -25.2059 107.719 -242.565 -147.853 -242.565 -52.9873 GPRESSURE: 42823000 105.071 -50.7929 -233.654 -263.021 62.7906 -169.628 71.3191 -84.4698 43.7657 PRESSAVG: 42823000 -6.48882 2.75817 9.8063 2.75817 15.5332 17.0003 9.8063 17.0003 -0.35109 GPRESSAVG: 42823000 -4.33982 4.79411 10.9259 0.182899 15.2508 15.565 9.69654 18.2806 0.437918 TIMING: 42823000 CPU: 14906.7, 0.00893734/step Wall: 14906.7, 0.00893734/step, 17.8176 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42823000 1883.6563 10426.1121 6894.9679 80.4586 -67976.0729 -534.8073 0.0000 0.0000 21895.2639 -27330.4214 309.4130 -49225.6853 -27158.7300 310.2515 27.7114 70.5423 311362.4907 2.8978 3.7830 PRESSURE: 42823500 -69.6898 -175.024 -208.571 -175.024 -251.289 -392.476 -208.571 -392.476 -87.3189 GPRESSURE: 42823500 -19.4924 -160.38 -139.463 -306.776 -235.658 -308.417 -127.892 -415.154 -118.388 PRESSAVG: 42823500 -10.5802 -46.8347 0.00634128 -46.8347 -8.48538 55.6177 0.00634134 55.6177 5.29435 GPRESSAVG: 42823500 -9.63785 -47.2011 -0.0661482 -44.3045 -6.84356 55.9178 1.07074 56.337 4.0533 TIMING: 42823500 CPU: 14911.2, 0.00888297/step Wall: 14911.2, 0.00888297/step, 17.708 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42823500 1880.2216 10434.5558 6886.4961 81.4436 -67794.5461 -532.6042 0.0000 0.0000 21981.8545 -27062.5787 310.6367 -49044.4332 -26896.5804 311.2605 -136.0993 -124.5127 311294.7292 -4.5904 -4.1427 PRESSURE: 42824000 -559.219 -292.731 306.108 -292.731 387.597 -137.133 306.108 -137.133 -187.783 GPRESSURE: 42824000 -416.246 -84.9461 213.532 -375.06 252.072 -99.736 185.646 45.059 -144.934 PRESSAVG: 42824000 -43.9981 -6.04448 24.349 -6.04448 30.7557 -52.1159 24.349 -52.1159 -22.2455 GPRESSAVG: 42824000 -45.412 -4.6115 25.7483 -5.02629 28.362 -50.674 22.0907 -52.1141 -22.3041 TIMING: 42824000 CPU: 14915.6, 0.00890823/step Wall: 14915.6, 0.00890823/step, 17.7571 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42824000 1779.9617 10446.3565 6847.1814 76.5589 -67517.6352 -761.1134 0.0000 0.0000 21964.0746 -27164.6154 310.3854 -49128.6900 -26985.2854 310.9814 -119.8016 -103.0363 311972.3650 -11.8293 -13.1180 PRESSURE: 42824500 546.441 41.7493 -72.5014 41.7493 10.6491 98.4863 -72.5014 98.4863 75.02 GPRESSURE: 42824500 528.199 189.439 -178.527 -114.381 59.7589 175.771 -39.1903 84.885 102.783 PRESSAVG: 42824500 -84.7511 -1.41206 -43.5714 -1.41206 51.9245 -11.6428 -43.5714 -11.6428 -7.00571 GPRESSAVG: 42824500 -86.1581 -0.89382 -44.8216 -3.08825 52.7574 -12.3541 -41.5366 -10.9207 -8.76715 TIMING: 42824500 CPU: 14920, 0.0088368/step Wall: 14920, 0.0088368/step, 17.6135 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42824500 1880.1715 10435.2219 6879.5685 82.9962 -67559.2473 -627.0277 0.0000 0.0000 21972.2166 -26936.1004 310.5005 -48908.3169 -26770.4332 311.1984 210.7035 230.2471 311665.4155 -13.2774 -14.0559 LDB: ============= START OF LOAD BALANCING ============== 14922 LDB: ============== END OF LOAD BALANCING =============== 14922 LDB: =============== DONE WITH MIGRATION ================ 14922 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14922.3 LDB: Largest compute 2534 load 0.036448 is 12.2% of average load 0.298923 LDB: Average compute 0.011316 is 3.8% of average load 0.298923 LDB: TIME 14922.3 LOAD: AVG 0.298923 MAX 0.321711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14922.3 LOAD: AVG 0.298923 MAX 0.321711 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14922.3 LOAD: AVG 0.298923 MAX 0.31659 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14922.3 LDB: =============== DONE WITH MIGRATION ================ 14922.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42825000 WRITING COORDINATES TO RESTART FILE AT STEP 42825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42825000 -397.077 39.617 -100.634 39.617 -338.044 -253.918 -100.634 -253.918 469.914 GPRESSURE: 42825000 -306.009 -68.9316 -119.596 153.868 -395.66 -360.811 9.18108 -192.182 445.608 PRESSAVG: 42825000 -12.9054 -28.0529 50.6511 -28.0529 -28.97 10.1517 50.6511 10.1517 28.1996 GPRESSAVG: 42825000 -13.971 -30.2383 49.6211 -26.7072 -29.3843 9.03218 51.2016 11.4859 27.6372 TIMING: 42825000 CPU: 14924.5, 0.00894213/step Wall: 14924.5, 0.00894213/step, 17.8222 hours remaining, 3708.070312 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: 42825000 1853.0066 10445.6218 6810.1212 70.0221 -67603.4989 -593.4176 0.0000 0.0000 21816.7243 -27201.4204 308.3031 -49018.1447 -27032.6013 311.6792 -88.4023 -85.3537 312724.9439 -4.5586 -5.2394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42825000 PRESSURE: 42825500 183.85 -32.901 47.9291 -32.901 503.81 507.103 47.9291 507.103 261.946 GPRESSURE: 42825500 217.699 57.016 125.835 -40.7377 466.283 485.892 -57.3074 255.899 310.978 PRESSAVG: 42825500 -16.1076 -51.6297 -30.2138 -51.6297 -15.166 -52.0716 -30.2138 -52.0716 -42.6924 GPRESSAVG: 42825500 -14.9315 -51.8305 -30.7098 -50.7379 -16.8201 -50.8597 -30.1652 -51.2111 -41.3717 TIMING: 42825500 CPU: 14928.9, 0.00885186/step Wall: 14928.9, 0.00885186/step, 17.641 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42825500 1845.3111 10475.5581 6840.4428 92.4084 -67775.8017 -547.4851 0.0000 0.0000 22113.0937 -26956.4727 312.4913 -49069.5663 -26779.6451 310.8238 316.5355 331.6533 311304.7082 -24.6553 -24.3745 PRESSURE: 42826000 400.097 -98.6004 -694.931 -98.6004 -558.021 -339.278 -694.931 -339.278 -89.7225 GPRESSURE: 42826000 199.728 22.4443 -462.561 -232.26 -472.598 -192.025 -735.817 -126.752 15.4859 PRESSAVG: 42826000 -55.4247 23.875 0.998432 23.875 47.9158 -24.8015 0.998432 -24.8015 -47.8412 GPRESSAVG: 42826000 -55.4213 22.7791 0.937192 23.3903 50.2906 -26.9536 2.34848 -25.3554 -49.5871 TIMING: 42826000 CPU: 14933.4, 0.00887306/step Wall: 14933.4, 0.00887306/step, 17.682 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42826000 1902.7023 10234.3106 6832.7134 81.6534 -67758.1122 -558.7904 0.0000 0.0000 22000.4924 -27265.0305 310.9001 -49265.5229 -27091.7408 311.0770 -82.5487 -85.7948 311511.5466 -18.4500 -18.2393 LDB: ============= START OF LOAD BALANCING ============== 14936.2 LDB: ============== END OF LOAD BALANCING =============== 14936.2 LDB: =============== DONE WITH MIGRATION ================ 14936.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14936.6 LDB: Largest compute 280 load 0.038059 is 12.6% of average load 0.301468 LDB: Average compute 0.011357 is 3.8% of average load 0.301468 LDB: TIME 14936.6 LOAD: AVG 0.301468 MAX 0.336938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14936.6 LOAD: AVG 0.301468 MAX 0.336938 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14936.6 LOAD: AVG 0.301468 MAX 0.319507 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14936.6 LDB: =============== DONE WITH MIGRATION ================ 14936.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42826500 337.845 -290.481 152.384 -290.481 229.134 -64.7616 152.384 -64.7616 -73.0527 GPRESSURE: 42826500 403.877 -339.286 226.198 -159.938 71.0601 -123.006 6.99378 -42.5417 1.62941 PRESSAVG: 42826500 -62.4143 -137.257 -11.4894 -137.257 44.3346 -32.9867 -11.4894 -32.9867 9.238 GPRESSAVG: 42826500 -62.1754 -139.719 -10.1176 -134.647 42.8504 -32.7011 -11.1074 -33.4459 9.51888 TIMING: 42826500 CPU: 14937.9, 0.00903677/step Wall: 14937.9, 0.00903677/step, 18.007 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42826500 1843.8456 10304.2372 6886.3438 82.0122 -67889.4167 -437.6195 0.0000 0.0000 21903.3631 -27307.2345 309.5275 -49210.5975 -27132.2804 309.6328 164.6422 158.8555 310856.1635 -2.9472 -3.2687 PRESSURE: 42827000 158.523 -165.702 -130.485 -165.702 473.929 161.933 -130.485 161.933 -76.3192 GPRESSURE: 42827000 249.549 5.02833 -34.4128 -75.4558 338.18 150.114 -190.934 104.94 29.9974 PRESSAVG: 42827000 -50.5423 -66.8149 -2.156 -66.8149 55.4366 -73.173 -2.156 -73.173 -17.8626 GPRESSAVG: 42827000 -47.8482 -65.6007 -2.45255 -67.8253 55.4558 -72.0655 -1.49102 -73.8424 -19.7886 TIMING: 42827000 CPU: 14942.3, 0.00892668/step Wall: 14942.3, 0.00892668/step, 17.7864 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42827000 1853.2027 10333.3972 6816.9660 71.5480 -67875.2971 -487.9423 0.0000 0.0000 21993.1967 -27294.9288 310.7970 -49288.1255 -27118.8922 310.7300 185.3777 205.9089 311311.6509 -4.3228 -4.0603 PRESSURE: 42827500 108.518 -144.884 -246.741 -144.884 139.548 -351.916 -246.741 -351.916 -70.0302 GPRESSURE: 42827500 58.7757 166.902 -302.098 -38.3979 119.171 -304.174 -210.012 -232.869 51.9898 PRESSAVG: 42827500 -77.0774 -89.1064 -51.9934 -89.1064 97.2948 -43.5637 -51.9934 -43.5637 -2.53876 GPRESSAVG: 42827500 -78.3217 -90.526 -54.0953 -88.7132 98.3583 -44.3799 -54.7744 -42.8136 -2.8518 TIMING: 42827500 CPU: 14946.8, 0.00888327/step Wall: 14946.8, 0.00888327/step, 17.6987 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42827500 1816.6283 10362.0179 6867.7616 72.4712 -68020.0417 -419.2467 0.0000 0.0000 22202.4102 -27117.9993 313.7535 -49320.4095 -26941.8501 310.4277 59.3451 76.6454 311991.9328 5.8929 5.7282 LDB: ============= START OF LOAD BALANCING ============== 14950.5 LDB: ============== END OF LOAD BALANCING =============== 14950.5 LDB: =============== DONE WITH MIGRATION ================ 14950.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14950.9 LDB: Largest compute 100 load 0.037299 is 12.4% of average load 0.299593 LDB: Average compute 0.011292 is 3.8% of average load 0.299593 LDB: TIME 14950.9 LOAD: AVG 0.299593 MAX 0.323499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14950.9 LOAD: AVG 0.299593 MAX 0.323499 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14950.9 LOAD: AVG 0.299593 MAX 0.317391 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14950.9 LDB: =============== DONE WITH MIGRATION ================ 14950.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42828000 -494.062 21.7716 129.118 21.7716 46.4522 -373.305 129.118 -373.305 -633.867 GPRESSURE: 42828000 -478.446 21.2162 221.855 35.3133 178.181 -380.863 147.517 -186.682 -648.264 PRESSAVG: 42828000 -67.9598 -103.705 -70.4142 -103.705 36.1801 7.68172 -70.4142 7.68172 -8.94603 GPRESSAVG: 42828000 -69.7675 -104.675 -68.3852 -103.446 36.0656 6.32317 -71.4488 6.62159 -8.68961 TIMING: 42828000 CPU: 14951.2, 0.00891584/step Wall: 14951.2, 0.00891584/step, 17.7623 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42828000 1816.7327 10362.2950 6809.7285 82.3496 -67593.6312 -590.6221 0.0000 0.0000 21798.2985 -27314.8491 308.0428 -49113.1476 -27144.4998 309.2245 -360.4924 -316.1763 312645.8112 -13.5752 -14.1305 PRESSURE: 42828500 89.6761 -228.714 194.363 -228.714 190.6 179.578 194.363 179.578 249.561 GPRESSURE: 42828500 54.1108 -177.854 180.918 -369.524 300.24 52.9268 265.802 146.103 309.244 PRESSAVG: 42828500 -13.0541 -151.09 -10.6685 -151.09 59.3648 7.29888 -10.6685 7.29888 -21.8886 GPRESSAVG: 42828500 -14.8814 -148.062 -10.5216 -151.552 60.46 6.06479 -9.92139 8.53151 -23.1624 TIMING: 42828500 CPU: 14955.7, 0.00889993/step Wall: 14955.7, 0.00889993/step, 17.7294 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42828500 1850.2450 10268.3499 6864.6447 94.5653 -67743.1086 -429.4304 0.0000 0.0000 21900.7038 -27194.0304 309.4899 -49094.7342 -27018.5274 308.9020 176.6123 221.1982 311850.6487 8.1407 7.4721 PRESSURE: 42829000 -77.2688 -372.036 -258.639 -372.036 402.113 -370.525 -258.639 -370.525 303.789 GPRESSURE: 42829000 -26.9761 -263.185 -369.902 -411.775 381.409 -382.254 -262.771 -170.766 332.07 PRESSAVG: 42829000 -48.7335 -76.2107 -50.856 -76.2107 103.232 -51.5146 -50.856 -51.5146 8.95406 GPRESSAVG: 42829000 -49.5067 -77.8144 -52.7762 -75.7821 103.951 -51.8155 -50.7539 -50.0173 7.20422 TIMING: 42829000 CPU: 14960.1, 0.00886273/step Wall: 14960.1, 0.00886273/step, 17.6541 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42829000 1916.8458 10512.0000 6783.9675 80.3276 -67431.2487 -723.8263 0.0000 0.0000 21905.4965 -26956.4377 309.5576 -48861.9341 -26790.6224 310.8477 209.5444 228.8340 311602.4175 21.1508 20.5496 LDB: ============= START OF LOAD BALANCING ============== 14964.8 LDB: ============== END OF LOAD BALANCING =============== 14964.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14964.8 LDB: ============= START OF LOAD BALANCING ============== 14965.1 LDB: Largest compute 280 load 0.035837 is 11.9% of average load 0.300885 LDB: Average compute 0.011362 is 3.8% of average load 0.300885 LDB: TIME 14965.1 LOAD: AVG 0.300885 MAX 0.325912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14965.1 LOAD: AVG 0.300885 MAX 0.325912 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14965.1 LOAD: AVG 0.300885 MAX 0.317716 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14965.1 LDB: =============== DONE WITH MIGRATION ================ 14965.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42829500 -343.662 -260.781 -106.386 -260.781 181.436 -8.90659 -106.386 -8.90659 -14.6845 GPRESSURE: 42829500 -319.116 -129.568 -81.0617 -220.394 60.5829 -152.472 -5.28486 12.5403 160.571 PRESSAVG: 42829500 -58.2766 -93.8176 -20.0499 -93.8176 33.107 22.9278 -20.0499 22.9278 -7.08332 GPRESSAVG: 42829500 -58.2426 -94.4187 -19.1655 -93.6064 32.9836 22.1016 -19.7254 24.3499 -6.5004 TIMING: 42829500 CPU: 14964.6, 0.0090014/step Wall: 14964.6, 0.0090014/step, 17.929 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42829500 1953.1353 10359.5414 6834.5123 79.8096 -67636.6515 -588.0908 0.0000 0.0000 21898.5842 -27099.1594 309.4600 -48997.7437 -26938.2004 311.2988 -58.9703 -32.6542 312499.8060 -10.7510 -10.5865 WRITING COORDINATES TO DCD FILE AT STEP 42830000 WRITING COORDINATES TO RESTART FILE AT STEP 42830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42830000 137.496 289.763 -28.5139 289.763 -283.751 -325.049 -28.5139 -325.049 -220.008 GPRESSURE: 42830000 153.061 301.165 109.241 160.568 -255.059 -330.515 149.598 -256.928 -193.723 PRESSAVG: 42830000 -42.2255 -59.4232 87.9877 -59.4232 85.398 -28.4824 87.9877 -28.4824 17.6674 GPRESSAVG: 42830000 -42.1154 -55.7122 87.7785 -60.4168 85.3815 -25.698 86.2589 -28.9408 15.0497 TIMING: 42830000 CPU: 14969.1, 0.00887369/step Wall: 14969.1, 0.00887369/step, 17.6734 hours remaining, 3708.070312 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: 42830000 1910.1542 10274.7159 6846.3961 74.6341 -67995.1184 -466.9865 0.0000 0.0000 22007.7780 -27348.4266 311.0030 -49356.2046 -27172.4160 310.8738 -122.0879 -98.5738 310883.7091 20.2800 19.4386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42830000 PRESSURE: 42830500 -208.546 -166.95 -47.2766 -166.95 71.0277 509.541 -47.2766 509.541 78.3214 GPRESSURE: 42830500 -74.2761 18.1634 -72.6159 38.2326 70.3136 293.319 -185.88 411.116 3.28741 PRESSAVG: 42830500 -79.1613 -46.1397 36.7882 -46.1397 87.2211 9.62668 36.7882 9.62668 24.7869 GPRESSAVG: 42830500 -78.0492 -48.4803 37.2606 -45.8825 88.0403 8.9716 38.5364 8.81514 24.7103 TIMING: 42830500 CPU: 14973.5, 0.00891904/step Wall: 14973.5, 0.00891904/step, 17.7625 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42830500 1864.2129 10324.3350 6829.7561 71.8736 -67493.7029 -743.5817 0.0000 0.0000 21880.7592 -27266.3478 309.2081 -49147.1070 -27091.7389 310.2487 -19.7322 -0.2250 312224.0556 10.9489 11.5671 LDB: ============= START OF LOAD BALANCING ============== 14979 LDB: ============== END OF LOAD BALANCING =============== 14979 LDB: =============== DONE WITH MIGRATION ================ 14979 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14979.4 LDB: Largest compute 130 load 0.037862 is 12.6% of average load 0.299449 LDB: Average compute 0.011306 is 3.8% of average load 0.299449 LDB: TIME 14979.4 LOAD: AVG 0.299449 MAX 0.322275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14979.4 LOAD: AVG 0.299449 MAX 0.322275 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14979.4 LOAD: AVG 0.299449 MAX 0.316244 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14979.4 LDB: =============== DONE WITH MIGRATION ================ 14979.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42831000 -485.296 -195.052 121.511 -195.052 295.997 -98.1775 121.511 -98.1775 321.744 GPRESSURE: 42831000 -456.406 -101.122 150.053 -75.9403 134.926 30.2162 -114.898 -37.0404 398.371 PRESSAVG: 42831000 -38.0931 -19.7394 55.4145 -19.7394 25.3621 -46.965 55.4145 -46.965 -5.86334 GPRESSAVG: 42831000 -36.3432 -21.9967 55.8208 -21.7261 24.1117 -45.1143 54.2732 -46.1495 -4.98315 TIMING: 42831000 CPU: 14978, 0.00888297/step Wall: 14978, 0.00888297/step, 17.6895 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42831000 1911.5624 10255.4247 6858.3939 86.2546 -68090.3954 -282.5858 0.0000 0.0000 21959.8500 -27301.4958 310.3257 -49261.3457 -27132.9480 309.9962 44.1484 25.6302 312215.5964 -6.1981 -5.7382 PRESSURE: 42831500 239.614 411.899 56.646 411.899 -6.19711 -143.016 56.646 -143.016 169.784 GPRESSURE: 42831500 213.469 565.601 -17.7162 514.515 -19.9413 157.93 89.0669 -205.185 252.404 PRESSAVG: 42831500 -67.6582 19.0315 28.1284 19.0315 55.4662 -86.8974 28.1284 -86.8974 -21.2256 GPRESSAVG: 42831500 -67.2639 20.2118 28.3398 19.6529 56.4987 -86.967 28.7241 -88.2999 -22.4492 TIMING: 42831500 CPU: 14982.4, 0.00893365/step Wall: 14982.4, 0.00893365/step, 17.7891 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42831500 1857.5298 10452.6061 6856.9855 91.6891 -67898.3990 -562.9740 0.0000 0.0000 21874.7903 -27327.7722 309.1237 -49202.5624 -27161.8278 309.9125 134.4003 148.6439 311878.7553 -11.1392 -11.0715 PRESSURE: 42832000 -93.0973 6.9734 213.98 6.9734 -220.243 72.9396 213.98 72.9396 -260.696 GPRESSURE: 42832000 -124.697 22.2602 172.663 -6.42404 -175.695 -34.0019 215.096 309.44 -173.834 PRESSAVG: 42832000 -101.03 -22.5657 8.47309 -22.5657 71.6203 -39.8715 8.47309 -39.8715 0.733406 GPRESSAVG: 42832000 -101.117 -24.2974 8.45071 -19.4545 71.88 -40.3193 6.55611 -37.6763 0.0812659 TIMING: 42832000 CPU: 14986.9, 0.00888886/step Wall: 14986.9, 0.00888886/step, 17.6987 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42832000 1903.5171 10419.5032 6814.3925 84.0550 -68001.5817 -498.2148 0.0000 0.0000 21958.8060 -27319.5227 310.3110 -49278.3287 -27148.7346 309.8848 -191.3453 -158.0751 311815.5444 -9.5587 -9.7184 PRESSURE: 42832500 480.996 -195.49 23.0728 -195.49 -29.0159 -51.2059 23.0728 -51.2059 105.067 GPRESSURE: 42832500 509.371 -115.071 -26.7634 -306.289 21.7332 -106.161 107.959 107.069 94.5523 PRESSAVG: 42832500 -48.7176 -40.6754 -27.6606 -40.6754 34.6077 15.8083 -27.6606 15.8083 19.0935 GPRESSAVG: 42832500 -47.1264 -41.1521 -28.1818 -39.505 34.4952 16.5377 -32.7403 15.9319 19.636 TIMING: 42832500 CPU: 14991.4, 0.00897191/step Wall: 14991.4, 0.00897191/step, 17.8628 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42832500 1871.5219 10357.0396 6849.4620 92.6062 -68238.1576 -348.0611 0.0000 0.0000 21958.3097 -27457.2791 310.3040 -49415.5889 -27275.3578 310.5688 185.6824 208.5521 310974.3506 1.6612 2.3349 LDB: ============= START OF LOAD BALANCING ============== 14993.3 LDB: ============== END OF LOAD BALANCING =============== 14993.3 LDB: =============== DONE WITH MIGRATION ================ 14993.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 14993.7 LDB: Largest compute 2455 load 0.037289 is 12.4% of average load 0.300652 LDB: Average compute 0.011336 is 3.8% of average load 0.300652 LDB: TIME 14993.7 LOAD: AVG 0.300652 MAX 0.324136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 14993.7 LOAD: AVG 0.300652 MAX 0.324136 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 14993.7 LOAD: AVG 0.300652 MAX 0.318632 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 14993.7 LDB: =============== DONE WITH MIGRATION ================ 14993.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42833000 -284.197 76.0957 -171.891 76.0957 56.286 -46.1972 -171.891 -46.1972 -756.119 GPRESSURE: 42833000 -254.743 81.7879 -150.439 -70.4114 -24.768 -318.778 -103.046 102.984 -644.984 PRESSAVG: 42833000 -59.5876 -16.4905 -17.1817 -16.4905 23.3732 -64.6778 -17.1817 -64.6778 13.631 GPRESSAVG: 42833000 -61.2128 -17.9929 -17.8146 -15.3649 24.6101 -67.0807 -14.3572 -64.542 14.0647 TIMING: 42833000 CPU: 14995.8, 0.00893256/step Wall: 14995.8, 0.00893256/step, 17.7832 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42833000 1854.7387 10270.1246 6887.9062 72.1010 -68115.7276 -532.7941 0.0000 0.0000 21877.5973 -27686.0538 309.1634 -49563.6510 -27505.7289 309.0194 -328.0101 -308.1650 310649.4682 -7.5278 -7.5127 PRESSURE: 42833500 191.274 -85.781 57.3894 -85.781 -442.733 38.1951 57.3894 38.1951 -450.008 GPRESSURE: 42833500 177.781 6.79245 71.0199 -114.239 -357.037 32.8386 292.852 -178.368 -450.923 PRESSAVG: 42833500 -49.6632 24.9896 -54.4657 24.9896 80.0383 -73.591 -54.4657 -73.591 2.80227 GPRESSAVG: 42833500 -48.5649 26.5185 -51.035 25.5183 80.0351 -72.0299 -57.6304 -74.7606 3.31637 TIMING: 42833500 CPU: 15000.3, 0.00893657/step Wall: 15000.3, 0.00893656/step, 17.79 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42833500 1890.3561 10276.2791 6819.7220 80.3257 -67775.6597 -710.0339 0.0000 0.0000 21990.9072 -27428.1036 310.7646 -49419.0107 -27259.1301 308.9676 -233.8227 -210.0597 310212.3043 11.0591 11.5955 PRESSURE: 42834000 45.4765 277.872 -189.438 277.872 -47.1077 -275.951 -189.438 -275.951 -625.955 GPRESSURE: 42834000 43.5528 127.912 -128.59 276.029 -183.347 -229.17 -7.16265 -266.748 -551.467 PRESSAVG: 42834000 -55.9024 -29.8255 -26.3714 -29.8255 58.8034 -61.795 -26.3714 -61.795 19.7914 GPRESSAVG: 42834000 -54.686 -29.9998 -26.4043 -29.471 58.5796 -62.2593 -26.513 -62.0326 18.3708 TIMING: 42834000 CPU: 15004.7, 0.00888441/step Wall: 15004.7, 0.00888441/step, 17.6849 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42834000 1878.3856 10432.9985 6817.9225 87.3671 -67773.6179 -640.3475 0.0000 0.0000 21850.0753 -27347.2165 308.7744 -49197.2918 -27181.8720 310.0083 -209.1955 -230.4204 311551.1301 7.5641 7.4215 LDB: ============= START OF LOAD BALANCING ============== 15007.6 LDB: ============== END OF LOAD BALANCING =============== 15007.6 LDB: =============== DONE WITH MIGRATION ================ 15007.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15007.9 LDB: Largest compute 280 load 0.039995 is 13.3% of average load 0.300979 LDB: Average compute 0.011363 is 3.8% of average load 0.300979 LDB: TIME 15007.9 LOAD: AVG 0.300979 MAX 0.326623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15007.9 LOAD: AVG 0.300979 MAX 0.326623 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15007.9 LOAD: AVG 0.300979 MAX 0.317139 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15007.9 LDB: =============== DONE WITH MIGRATION ================ 15007.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42834500 324.571 51.1932 -374.884 51.1932 209.605 161.449 -374.884 161.449 -387.4 GPRESSURE: 42834500 204.126 63.8844 -529.628 -8.09422 176.948 77.5034 -138.908 254.128 -142.099 PRESSAVG: 42834500 13.2795 -57.2147 15.0018 -57.2147 -12.6476 -26.5039 15.0018 -26.5039 -40.7128 GPRESSAVG: 42834500 12.0073 -58.2615 14.8343 -57.5588 -11.0854 -26.0617 15.6967 -25.0654 -41.1529 TIMING: 42834500 CPU: 15009.2, 0.00891184/step Wall: 15009.2, 0.00891184/step, 17.7383 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42834500 1805.8841 10337.2883 6827.3865 76.3798 -67651.8254 -590.4012 0.0000 0.0000 21929.7170 -27265.5707 309.8999 -49195.2878 -27089.5468 309.8492 48.9254 79.6585 310714.9450 -13.3603 -13.4103 WRITING COORDINATES TO DCD FILE AT STEP 42835000 WRITING COORDINATES TO RESTART FILE AT STEP 42835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42835000 -355.568 -71.5882 -217.368 -71.5882 274.667 105.872 -217.368 105.872 -777.387 GPRESSURE: 42835000 -344.837 42.8285 -345.023 9.8765 259.687 -160.359 -169.859 -36.0427 -652.634 PRESSAVG: 42835000 -107.736 3.26884 58.8061 3.26884 45.4514 22.1387 58.8061 22.1387 -10.0912 GPRESSAVG: 42835000 -107.488 1.1023 58.4113 2.96289 45.0946 21.1079 57.4086 24.8832 -8.81648 TIMING: 42835000 CPU: 15013.6, 0.00891023/step Wall: 15013.6, 0.00891023/step, 17.7338 hours remaining, 3708.070312 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: 42835000 1847.0799 10323.8601 6841.2781 74.7669 -67818.3093 -692.5798 0.0000 0.0000 21948.6365 -27475.2676 310.1673 -49423.9041 -27300.0593 309.4287 -286.0959 -245.9280 310623.6807 -24.1253 -23.7367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42835000 PRESSURE: 42835500 876.892 15.7142 121.574 15.7142 772.212 25.6365 121.574 25.6365 506.486 GPRESSURE: 42835500 858.659 262.428 144.174 172.979 686.503 176.568 303.206 117.28 620.076 PRESSAVG: 42835500 -2.41788 -32.5246 -12.4215 -32.5246 6.2374 46.413 -12.4215 46.413 -4.8839 GPRESSAVG: 42835500 -2.76568 -31.9475 -12.0725 -30.9859 6.04391 48.1574 -11.4598 47.6144 -5.10578 TIMING: 42835500 CPU: 15018.1, 0.00888529/step Wall: 15018.1, 0.00888529/step, 17.683 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42835500 1820.4876 10328.1333 6903.6873 85.0889 -67880.7668 -517.4672 0.0000 0.0000 21954.2678 -27306.5691 310.2468 -49260.8369 -27128.0099 308.7504 718.5301 721.7461 309926.9824 -0.3548 -0.6092 LDB: ============= START OF LOAD BALANCING ============== 15021.8 LDB: ============== END OF LOAD BALANCING =============== 15021.8 LDB: =============== DONE WITH MIGRATION ================ 15021.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15022.2 LDB: Largest compute 280 load 0.037676 is 12.5% of average load 0.301842 LDB: Average compute 0.011376 is 3.8% of average load 0.301842 LDB: TIME 15022.2 LOAD: AVG 0.301842 MAX 0.323994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15022.2 LOAD: AVG 0.301842 MAX 0.323994 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15022.2 LOAD: AVG 0.301842 MAX 0.3187 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15022.2 LDB: =============== DONE WITH MIGRATION ================ 15022.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42836000 45.0034 38.0264 -257.794 38.0264 754.863 -21.3991 -257.794 -21.3991 230.768 GPRESSURE: 42836000 326.588 175.139 -77.7231 -342.525 682.513 -12.9715 -279.856 -79.3931 87.2402 PRESSAVG: 42836000 -11.3699 -56.4674 29.9213 -56.4674 74.1156 -27.3463 29.9213 -27.3463 3.6236 GPRESSAVG: 42836000 -10.4647 -56.7587 31.7712 -57.359 75.3772 -28.5202 29.4685 -26.6835 4.73056 TIMING: 42836000 CPU: 15022.6, 0.00894917/step Wall: 15022.6, 0.00894917/step, 17.8088 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42836000 1876.2806 10492.3138 6829.2928 77.4061 -67818.5811 -491.0353 0.0000 0.0000 21844.1672 -27190.1558 308.6910 -49034.3230 -27021.2751 310.0733 343.5447 365.4471 309960.4695 22.1231 23.2144 PRESSURE: 42836500 -46.349 -33.6825 -40.5607 -33.6825 160.594 139.813 -40.5607 139.813 599.546 GPRESSURE: 42836500 -60.4188 167.372 52.5657 78.7519 172.13 109.889 5.12419 149.795 599.746 PRESSAVG: 42836500 39.2184 -11.3837 47.3023 -11.3837 -12.3348 -4.82809 47.3023 -4.82809 -0.888461 GPRESSAVG: 42836500 38.7397 -9.9499 48.2754 -9.73356 -10.1369 -2.86207 46.6676 -7.78516 -3.31858 TIMING: 42836500 CPU: 15027, 0.00891126/step Wall: 15027, 0.00891126/step, 17.7322 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42836500 1858.6022 10322.7975 6876.3669 90.3527 -67694.1211 -744.6558 0.0000 0.0000 21935.3450 -27355.3125 309.9794 -49290.6575 -27180.5091 309.3474 237.9303 237.1524 309655.9568 8.6650 8.4281 PRESSURE: 42837000 76.4917 -271.837 -100.053 -271.837 -64.1033 282.162 -100.053 282.162 -276.766 GPRESSURE: 42837000 -10.0464 -162.48 -73.7804 -362.088 -106.109 222.13 -119.045 111.724 -63.9813 PRESSAVG: 42837000 15.1706 -34.9855 91.6762 -34.9855 31.291 11.8309 91.6762 11.8309 11.7678 GPRESSAVG: 42837000 15.8905 -36.9689 93.2691 -34.2293 30.7476 8.84249 90.1636 13.3041 12.7301 TIMING: 42837000 CPU: 15031.5, 0.00888907/step Wall: 15031.5, 0.00888907/step, 17.6868 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42837000 1861.2503 10377.0696 6817.4079 70.6457 -67595.5347 -759.2462 0.0000 0.0000 21767.1318 -27461.2755 307.6023 -49228.4073 -27292.3049 309.7513 -88.1258 -60.0454 311143.1272 19.4098 19.7894 LDB: ============= START OF LOAD BALANCING ============== 15036.1 LDB: ============== END OF LOAD BALANCING =============== 15036.1 LDB: =============== DONE WITH MIGRATION ================ 15036.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15036.4 LDB: Largest compute 2506 load 0.036977 is 12.2% of average load 0.302470 LDB: Average compute 0.011365 is 3.8% of average load 0.302470 LDB: TIME 15036.4 LOAD: AVG 0.30247 MAX 0.324931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15036.4 LOAD: AVG 0.30247 MAX 0.324931 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15036.4 LOAD: AVG 0.30247 MAX 0.319626 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15036.4 LDB: =============== DONE WITH MIGRATION ================ 15036.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42837500 640.158 -136.236 321.905 -136.236 237.048 3.08364 321.905 3.08364 515.84 GPRESSURE: 42837500 711.395 -68.6928 239.872 -5.44777 351.756 52.7497 285.5 295.831 384.83 PRESSAVG: 42837500 -22.1823 -32.3252 45.2172 -32.3252 -7.51362 28.1474 45.2172 28.1474 27.6203 GPRESSAVG: 42837500 -20.0739 -31.3745 44.1695 -34.1667 -9.22905 27.9197 46.9436 29.0728 27.8889 TIMING: 42837500 CPU: 15035.9, 0.00889112/step Wall: 15035.9, 0.00889112/step, 17.6896 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42837500 1850.2285 10268.6760 6851.9713 85.1924 -68066.4911 -320.7423 0.0000 0.0000 21816.6901 -27514.4749 308.3027 -49331.1651 -27336.5318 309.3814 464.3486 482.6604 311150.7185 -0.6919 -0.4713 PRESSURE: 42838000 -455.68 16.6013 -170.83 16.6013 -469.839 152.767 -170.83 152.767 -283.972 GPRESSURE: 42838000 -397.723 89.9207 66.6049 -1.00596 -243.22 99.4172 -338.748 86.2927 -434.664 PRESSAVG: 42838000 35.2553 7.51578 -16.3826 7.51578 27.6522 -13.7198 -16.3826 -13.7198 4.58053 GPRESSAVG: 42838000 35.5339 7.01889 -15.1237 6.96247 29.3423 -13.7891 -16.3072 -16.5109 5.24833 TIMING: 42838000 CPU: 15040.3, 0.00882979/step Wall: 15040.3, 0.00882979/step, 17.5664 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42838000 1876.2808 10305.2360 6888.1469 84.2002 -67671.8302 -661.1402 0.0000 0.0000 21643.9149 -27535.1916 305.8611 -49179.1065 -27376.1744 308.2880 -403.1633 -358.5360 311001.4640 22.4960 23.3749 PRESSURE: 42838500 -636.43 -233.162 135.757 -233.162 -180.068 252.327 135.757 252.327 280.864 GPRESSURE: 42838500 -368.338 -52.4555 92.4501 -339.468 -142.464 237.038 95.4018 314.544 50.7692 PRESSAVG: 42838500 -99.9808 -35.5772 -37.7105 -35.5772 24.8463 47.3071 -37.7105 47.3071 -26.666 GPRESSAVG: 42838500 -97.5209 -33.8652 -38.0013 -36.1221 23.1167 48.2138 -37.5465 44.6201 -24.8479 TIMING: 42838500 CPU: 15044.7, 0.00882261/step Wall: 15044.7, 0.00882262/step, 17.5509 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42838500 1876.3210 10309.1263 6821.8004 92.6782 -67809.3928 -647.3110 0.0000 0.0000 21922.6237 -27434.1542 309.7997 -49356.7780 -27264.5574 308.9179 -178.5445 -153.3441 311177.7048 -33.9335 -33.0841 LDB: ============= START OF LOAD BALANCING ============== 15050.2 LDB: ============== END OF LOAD BALANCING =============== 15050.2 LDB: =============== DONE WITH MIGRATION ================ 15050.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15050.6 LDB: Largest compute 2917 load 0.036797 is 12.2% of average load 0.302114 LDB: Average compute 0.011391 is 3.8% of average load 0.302114 LDB: TIME 15050.6 LOAD: AVG 0.302114 MAX 0.341161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15050.6 LOAD: AVG 0.302114 MAX 0.341161 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15050.6 LOAD: AVG 0.302114 MAX 0.318778 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15050.6 LDB: =============== DONE WITH MIGRATION ================ 15050.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42839000 -200.792 -133.971 -317.96 -133.971 -305.515 89.0374 -317.96 89.0374 626.658 GPRESSURE: 42839000 23.7699 110.611 -370.575 -19.3475 -254.129 -1.79988 -155.178 82.6043 441.706 PRESSAVG: 42839000 -35.1907 -67.853 -5.42237 -67.853 98.7282 11.2463 -5.42237 11.2463 30.7816 GPRESSAVG: 42839000 -37.2078 -68.674 -4.81264 -68.2959 98.3862 9.22114 -6.22754 12.12 29.4209 TIMING: 42839000 CPU: 15049.2, 0.00888997/step Wall: 15049.2, 0.00888997/step, 17.6836 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42839000 1856.1652 10329.0860 6853.1371 90.0801 -67768.1313 -645.2526 0.0000 0.0000 22070.1122 -27214.8034 311.8839 -49284.9155 -27038.6338 309.4392 40.1167 70.4487 311464.8348 31.4397 30.1998 PRESSURE: 42839500 168.198 95.8841 -415.089 95.8841 -139.217 607.655 -415.089 607.655 23.5703 GPRESSURE: 42839500 84.8148 77.8197 -395.786 -15.0191 -129.221 618.406 -384.967 617.108 164.467 PRESSAVG: 42839500 13.1296 -35.9201 -19.4687 -35.9201 28.6377 1.20242 -19.4687 1.20242 3.59375 GPRESSAVG: 42839500 11.9648 -36.45 -20.1481 -36.9485 27.3221 3.96235 -18.414 0.740872 3.683 TIMING: 42839500 CPU: 15053.6, 0.0088327/step Wall: 15053.6, 0.00883271/step, 17.5685 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42839500 1848.9016 10397.7642 6913.7004 86.8945 -67660.9978 -536.1985 0.0000 0.0000 22173.2185 -26776.7171 313.3409 -48949.9357 -26605.2958 311.2942 17.5169 40.0204 311275.2445 15.1204 14.3233 WRITING COORDINATES TO DCD FILE AT STEP 42840000 WRITING COORDINATES TO RESTART FILE AT STEP 42840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42840000 -520.904 248.779 -464.353 248.779 626.275 -239.604 -464.353 -239.604 103.425 GPRESSURE: 42840000 -354.786 196.245 -455.497 145.201 410.718 -213.354 -392.084 -288.677 210.822 PRESSAVG: 42840000 -76.5264 -25.2714 -48.0687 -25.2714 100.674 4.33381 -48.0687 4.33381 8.28283 GPRESSAVG: 42840000 -74.0147 -25.5366 -48.568 -26.3653 100.227 0.831788 -47.2835 3.60165 7.90795 TIMING: 42840000 CPU: 15058, 0.00883968/step Wall: 15058, 0.00883968/step, 17.5811 hours remaining, 3708.070312 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: 42840000 1837.0777 10356.9356 6846.9999 72.9995 -67752.2899 -462.7995 0.0000 0.0000 21993.7286 -27107.3481 310.8045 -49101.0767 -26925.8624 311.3181 69.5987 88.9180 311596.2585 10.8101 11.3733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42840000 PRESSURE: 42840500 -91.9543 -117.468 -137.643 -117.468 -185.784 -214.686 -137.643 -214.686 -225.176 GPRESSURE: 42840500 -208.248 -22.1982 -31.1107 -117.821 -182.652 -275.88 -203.922 -182.626 -97.0039 PRESSAVG: 42840500 -27.1783 -0.203971 30.0354 -0.203971 44.3252 48.2832 30.0354 48.2832 -16.5624 GPRESSAVG: 42840500 -27.1794 -0.982714 30.652 1.06008 46.5307 48.6239 28.7909 48.6292 -16.4591 TIMING: 42840500 CPU: 15062.4, 0.00884211/step Wall: 15062.4, 0.00884212/step, 17.5848 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42840500 1913.5708 10455.8955 6784.8795 77.0077 -67795.9969 -479.4691 0.0000 0.0000 22026.7292 -27017.3833 311.2708 -49044.1125 -26839.6338 311.3378 -167.6382 -162.6345 310296.0740 0.1948 0.9641 LDB: ============= START OF LOAD BALANCING ============== 15064.4 LDB: ============== END OF LOAD BALANCING =============== 15064.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15064.4 LDB: ============= START OF LOAD BALANCING ============== 15064.7 LDB: Largest compute 143 load 0.036627 is 12.1% of average load 0.302085 LDB: Average compute 0.011367 is 3.8% of average load 0.302085 LDB: TIME 15064.7 LOAD: AVG 0.302085 MAX 0.324828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15064.7 LOAD: AVG 0.302085 MAX 0.324828 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15064.7 LOAD: AVG 0.302085 MAX 0.319101 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15064.8 LDB: =============== DONE WITH MIGRATION ================ 15064.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42841000 -321.423 -411.854 -293.896 -411.854 219.254 351.586 -293.896 351.586 -483.747 GPRESSURE: 42841000 -301 -587.965 -206.529 -506.366 141.13 294.665 -303.525 213.291 -326.55 PRESSAVG: 42841000 -51.339 -7.39561 58.9256 -7.39561 50.5743 52.2957 58.9256 52.2957 -12.7583 GPRESSAVG: 42841000 -49.5285 -7.15758 57.7152 -6.04509 51.7474 52.0333 60.6675 50.6709 -11.4421 TIMING: 42841000 CPU: 15066.9, 0.00891784/step Wall: 15066.9, 0.00891784/step, 17.7341 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42841000 1883.5386 10422.0649 6880.0978 78.7760 -67803.6880 -630.9882 0.0000 0.0000 22121.8898 -27048.3090 312.6156 -49170.1988 -26870.9121 311.1997 -195.3054 -162.1398 310579.8691 -4.5077 -3.0744 PRESSURE: 42841500 -574.667 -255.29 215.488 -255.29 -589.393 134.047 215.488 134.047 -651.402 GPRESSURE: 42841500 -511.042 -327.532 152.537 -184.253 -479.994 270.299 182.091 112.634 -815.355 PRESSAVG: 42841500 -30.5165 -74.4323 3.07714 -74.4323 57.34 3.1415 3.07714 3.1415 2.73619 GPRESSAVG: 42841500 -29.015 -74.5064 3.50192 -74.5765 58.0636 3.76308 3.15774 1.40736 1.45327 TIMING: 42841500 CPU: 15071.3, 0.00885506/step Wall: 15071.3, 0.00885506/step, 17.608 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42841500 1884.6629 10289.8439 6825.0040 84.2215 -67577.9404 -723.0424 0.0000 0.0000 22007.4023 -27209.8481 310.9977 -49217.2504 -27032.0032 310.5821 -605.1539 -602.1305 312670.3975 9.8532 10.1673 PRESSURE: 42842000 94.0638 -293.51 291.918 -293.51 346.956 218.362 291.918 218.362 309.077 GPRESSURE: 42842000 213.312 -300.42 132.471 -226.001 289.732 233.326 131.523 154.645 247.315 PRESSAVG: 42842000 -80.7881 -57.7577 -46.452 -57.7577 106.759 13.94 -46.452 13.94 -16.2993 GPRESSAVG: 42842000 -82.6555 -56.8635 -46.0693 -58.4351 109.345 13.9389 -45.5607 15.4097 -15.849 TIMING: 42842000 CPU: 15075.7, 0.00884754/step Wall: 15075.7, 0.00884754/step, 17.5919 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42842000 1918.4851 10294.9349 6836.5390 75.0846 -67940.8972 -449.0417 0.0000 0.0000 22070.7482 -27194.1469 311.8929 -49264.8951 -27015.6340 311.1248 250.0321 250.1197 311280.8378 3.2240 3.6135 LDB: ============= START OF LOAD BALANCING ============== 15078.6 LDB: ============== END OF LOAD BALANCING =============== 15078.6 LDB: =============== DONE WITH MIGRATION ================ 15078.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15078.9 LDB: Largest compute 2485 load 0.037345 is 12.4% of average load 0.300678 LDB: Average compute 0.011321 is 3.8% of average load 0.300678 LDB: TIME 15078.9 LOAD: AVG 0.300678 MAX 0.320803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15078.9 LOAD: AVG 0.300678 MAX 0.320803 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15078.9 LOAD: AVG 0.300678 MAX 0.317751 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15078.9 LDB: =============== DONE WITH MIGRATION ================ 15078.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42842500 -145.365 -334.849 -205.775 -334.849 -685.048 -202.229 -205.775 -202.229 37.2071 GPRESSURE: 42842500 -273.346 -454.215 -162.973 -180.809 -503.268 -355.35 -300.51 -193.123 31.6484 PRESSAVG: 42842500 -17.2346 -95.3654 -46.0558 -95.3654 2.45586 -27.6471 -46.0558 -27.6471 8.72042 GPRESSAVG: 42842500 -17.1293 -96.3189 -44.3813 -93.7679 0.359267 -27.8181 -44.0196 -29.9708 10.1756 TIMING: 42842500 CPU: 15080.2, 0.00882698/step Wall: 15080.2, 0.00882698/step, 17.5498 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42842500 1903.3556 10239.1787 6776.6716 82.5684 -67894.1323 -571.1290 0.0000 0.0000 22029.0688 -27434.4183 311.3039 -49463.4870 -27257.4556 309.5862 -264.4020 -248.3217 311199.1808 -2.0194 -2.1981 PRESSURE: 42843000 190.59 -222.027 -145.236 -222.027 -219.198 486.265 -145.236 486.265 316.413 GPRESSURE: 42843000 -48.7493 -380.397 -115.361 -138.116 5.19124 507.979 -24.1373 287.49 339.433 PRESSAVG: 42843000 -60.0467 -25.6473 16.9865 -25.6473 50.5248 -25.8313 16.9865 -25.8313 -31.7539 GPRESSAVG: 42843000 -63.0614 -25.3978 16.2344 -27.3289 49.699 -25.9591 14.6821 -25.6858 -32.0173 TIMING: 42843000 CPU: 15084.6, 0.0088739/step Wall: 15084.6, 0.0088739/step, 17.6418 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42843000 1903.4714 10308.5411 6818.5620 77.0862 -67984.2406 -416.8881 0.0000 0.0000 21654.0451 -27639.4230 306.0042 -49293.4680 -27475.2684 308.9022 95.9350 98.6249 310343.5077 -13.7586 -15.1265 PRESSURE: 42843500 -391.035 -265.92 -557.166 -265.92 -110.062 237.327 -557.166 237.327 -74.0993 GPRESSURE: 42843500 -189.981 -323.953 -445.425 -303.342 -125.479 249.839 -562.703 286.698 -174.512 PRESSAVG: 42843500 19.8101 -126.044 -52.9805 -126.044 2.3537 -74.0319 -52.9805 -74.0319 10.4935 GPRESSAVG: 42843500 22.4328 -125.026 -52.1193 -124.474 1.90998 -74.2934 -53.977 -73.9219 10.83 TIMING: 42843500 CPU: 15089.1, 0.00894197/step Wall: 15089.1, 0.00894197/step, 17.7759 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42843500 1878.6345 10353.7031 6844.1324 88.3245 -68019.6143 -645.3115 0.0000 0.0000 22027.6683 -27472.4631 311.2841 -49500.1313 -27294.2656 308.8513 -191.7321 -163.3239 310416.5738 10.8858 11.7243 LDB: ============= START OF LOAD BALANCING ============== 15092.8 LDB: ============== END OF LOAD BALANCING =============== 15092.8 LDB: =============== DONE WITH MIGRATION ================ 15092.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15093.1 LDB: Largest compute 137 load 0.035788 is 11.9% of average load 0.301300 LDB: Average compute 0.011367 is 3.8% of average load 0.301300 LDB: TIME 15093.1 LOAD: AVG 0.3013 MAX 0.329359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15093.1 LOAD: AVG 0.3013 MAX 0.329359 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15093.2 LOAD: AVG 0.3013 MAX 0.319377 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15093.2 LDB: =============== DONE WITH MIGRATION ================ 15093.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42844000 -200.884 -326.783 108.309 -326.783 -814.975 283.753 108.309 283.753 -434.52 GPRESSURE: 42844000 -117.986 -310.116 9.64166 -232.463 -706.735 252.769 183.937 264.499 -516.556 PRESSAVG: 42844000 -31.4809 -109.373 -10.6374 -109.373 27.3977 -11.8964 -10.6374 -11.8964 10.5677 GPRESSAVG: 42844000 -29.8905 -109.066 -12.5904 -109.578 28.8649 -11.1372 -10.1293 -9.63681 9.58204 TIMING: 42844000 CPU: 15093.5, 0.00893192/step Wall: 15093.5, 0.00893192/step, 17.7547 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42844000 1946.7294 10423.1650 6831.9043 93.7396 -68037.6703 -576.6392 0.0000 0.0000 21946.7354 -27372.0358 310.1404 -49318.7712 -27199.9045 309.1608 -483.4596 -447.0923 310373.0747 2.1615 2.8521 PRESSURE: 42844500 24.2423 233.271 48.904 233.271 6.38604 39.9511 48.904 39.9511 530.009 GPRESSURE: 42844500 137.379 -6.16169 -113.7 154.905 31.6689 21.7081 113.481 249.321 341.508 PRESSAVG: 42844500 -8.52236 -70.3235 15.6421 -70.3235 -23.2118 6.75417 15.6421 6.75417 13.8922 GPRESSAVG: 42844500 -7.24144 -68.6419 15.5152 -69.0574 -26.6833 8.15101 16.8862 3.99985 14.6389 TIMING: 42844500 CPU: 15098, 0.00893566/step Wall: 15098, 0.00893566/step, 17.7609 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42844500 1875.9734 10374.9224 6829.1478 83.0873 -67987.6249 -466.9169 0.0000 0.0000 21846.8037 -27444.6071 308.7282 -49291.4108 -27273.2140 309.8045 186.8792 170.1854 310382.1301 -5.9473 -6.4286 WRITING COORDINATES TO DCD FILE AT STEP 42845000 WRITING COORDINATES TO RESTART FILE AT STEP 42845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42845000 -203.967 197.898 -55.4936 197.898 -82.7306 -40.9814 -55.4936 -40.9814 -50.5052 GPRESSURE: 42845000 -302.63 401.736 -99.0818 186.764 -24.2902 149.765 202.187 -84.8071 26.933 PRESSAVG: 42845000 -58.9947 -22.5368 16.8771 -22.5368 30.0413 -77.4856 16.8771 -77.4856 17.7542 GPRESSAVG: 42845000 -59.0348 -24.6063 19.3707 -23.8059 29.4842 -77.701 15.7684 -77.3366 16.6956 TIMING: 42845000 CPU: 15102.5, 0.00890106/step Wall: 15102.5, 0.00890107/step, 17.6909 hours remaining, 3708.070312 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: 42845000 1840.7402 10281.5131 6771.2320 91.4229 -67831.2903 -673.8794 0.0000 0.0000 21888.3559 -27631.9055 309.3154 -49520.2614 -27462.5651 308.2892 -112.4010 -99.9956 310708.9779 -3.7331 -4.2850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42845000 LDB: ============= START OF LOAD BALANCING ============== 15107.1 LDB: ============== END OF LOAD BALANCING =============== 15107.1 LDB: =============== DONE WITH MIGRATION ================ 15107.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15107.4 LDB: Largest compute 2485 load 0.035730 is 11.9% of average load 0.300727 LDB: Average compute 0.011342 is 3.8% of average load 0.300727 LDB: TIME 15107.4 LOAD: AVG 0.300727 MAX 0.321427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15107.4 LOAD: AVG 0.300727 MAX 0.321427 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15107.4 LOAD: AVG 0.300727 MAX 0.317708 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15107.4 LDB: =============== DONE WITH MIGRATION ================ 15107.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42845500 103.164 18.7104 138.657 18.7104 -395.085 -256.847 138.657 -256.847 -28.1763 GPRESSURE: 42845500 123.991 72.9934 -5.83774 -203.957 -254.586 -232.401 82.7496 -204.462 -146.549 PRESSAVG: 42845500 -52.7623 -53.9028 0.833989 -53.9028 39.5168 -19.7396 0.833989 -19.7396 -0.367204 GPRESSAVG: 42845500 -51.8034 -55.0215 0.737909 -52.9781 39.9245 -21.9894 2.03236 -21.1865 0.27155 TIMING: 42845500 CPU: 15106.9, 0.00894447/step Wall: 15106.9, 0.00894447/step, 17.7759 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42845500 1847.3201 10333.2389 6806.7370 88.0542 -67843.5516 -659.7565 0.0000 0.0000 21909.7972 -27518.1607 309.6184 -49427.9579 -27338.6771 308.3301 -106.6991 -92.3812 310183.3008 -4.5376 -3.8691 PRESSURE: 42846000 41.7055 -314.306 -14.6037 -314.306 140.379 -292.207 -14.6037 -292.207 479.08 GPRESSURE: 42846000 124.421 -215.658 -35.7051 -465.244 144.597 -284.666 -276.33 -368.532 420.305 PRESSAVG: 42846000 13.1395 -69.8759 45.1613 -69.8759 14.3062 -2.73936 45.1613 -2.73936 24.3766 GPRESSAVG: 42846000 13.1448 -70.3677 44.9745 -68.8176 12.2986 -2.60584 43.8718 -2.8745 22.688 TIMING: 42846000 CPU: 15111.4, 0.00890133/step Wall: 15111.4, 0.00890133/step, 17.6889 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42846000 1837.3633 10339.3541 6793.9209 79.6274 -67459.5372 -720.3358 0.0000 0.0000 21696.6120 -27432.9953 306.6058 -49129.6073 -27266.8237 309.1053 220.3881 229.7745 310971.9604 17.2741 16.0438 PRESSURE: 42846500 -385.594 128.276 -231.985 128.276 115.626 312.154 -231.985 312.154 284.991 GPRESSURE: 42846500 -305.088 43.2705 -242.264 175.393 102.485 333.778 -356.82 305.848 188.609 PRESSAVG: 42846500 -45.605 -34.5217 -60.8498 -34.5217 -14.7985 46.687 -60.8498 46.687 -6.88255 GPRESSAVG: 42846500 -46.522 -35.8425 -60.4236 -35.8516 -14.7145 47.5631 -61.5785 49.3749 -8.36707 TIMING: 42846500 CPU: 15115.8, 0.00894851/step Wall: 15115.8, 0.00894851/step, 17.7814 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42846500 1897.8952 10392.0253 6812.1659 85.9025 -67912.6691 -614.9118 0.0000 0.0000 21989.1199 -27350.4721 310.7394 -49339.5920 -27185.3094 309.3125 5.0078 -4.6646 309837.6115 -22.4287 -23.2012 LDB: ============= START OF LOAD BALANCING ============== 15121.4 LDB: ============== END OF LOAD BALANCING =============== 15121.4 LDB: =============== DONE WITH MIGRATION ================ 15121.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15121.8 LDB: Largest compute 136 load 0.037820 is 12.6% of average load 0.301082 LDB: Average compute 0.011337 is 3.8% of average load 0.301082 LDB: TIME 15121.8 LOAD: AVG 0.301082 MAX 0.326822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15121.8 LOAD: AVG 0.301082 MAX 0.326822 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15121.8 LOAD: AVG 0.301082 MAX 0.319014 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15121.8 LDB: =============== DONE WITH MIGRATION ================ 15121.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42847000 299.074 -273.782 405.86 -273.782 -50.2606 -3.1993 405.86 -3.1993 -29.814 GPRESSURE: 42847000 301.085 -234.137 373.066 -120.918 52.6691 17.1928 335.74 -213.336 -68.8576 PRESSAVG: 42847000 -11.3522 84.4175 -21.9579 84.4175 8.87473 -9.98386 -21.9579 -9.98386 -0.102786 GPRESSAVG: 42847000 -11.3055 85.844 -22.91 84.4146 8.05218 -10.3335 -21.4307 -8.98247 0.736309 TIMING: 42847000 CPU: 15120.4, 0.00907727/step Wall: 15120.4, 0.00907727/step, 18.036 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42847000 1893.6083 10379.0984 6864.1036 82.0282 -67825.8976 -538.1634 0.0000 0.0000 21979.5945 -27165.6280 310.6047 -49145.2225 -26995.9284 310.1463 72.9997 94.9654 311644.8167 -0.8601 -0.8390 PRESSURE: 42847500 178.779 42.4033 -157.379 42.4033 -61.9651 467.118 -157.379 467.118 -134.051 GPRESSURE: 42847500 85.7749 65.8896 -212.582 -237.529 29.7779 517.666 -164.753 612.098 -39.6282 PRESSAVG: 42847500 -6.878 -54.6901 -84.0518 -54.6901 -10.9359 -4.67336 -84.0518 -4.67336 7.39934 GPRESSAVG: 42847500 -7.12522 -54.2598 -83.9597 -57.4891 -12.3786 -4.51023 -82.8994 -5.14379 6.01759 TIMING: 42847500 CPU: 15124.9, 0.00895008/step Wall: 15124.9, 0.00895008/step, 17.7821 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42847500 1873.6663 10347.1876 6815.4181 89.0782 -67813.4553 -607.8060 0.0000 0.0000 21910.8987 -27385.0124 309.6340 -49295.9111 -27222.7721 310.5795 -5.7457 25.3082 310912.1940 -3.4715 -4.4954 PRESSURE: 42848000 379.244 248.502 383.023 248.502 35.6688 -302.139 383.023 -302.139 592.751 GPRESSURE: 42848000 466.416 118.327 355.552 38.4952 -14.4502 -403.664 366.743 -465.873 686.505 PRESSAVG: 42848000 -47.0299 -31.4759 -25.9728 -31.4759 -33.1025 56.3681 -25.9728 56.3681 -26.3368 GPRESSAVG: 42848000 -47.0975 -33.1124 -26.0725 -29.3713 -33.5116 55.8798 -29.5197 56.8323 -28.408 TIMING: 42848000 CPU: 15129.3, 0.00889315/step Wall: 15129.3, 0.00889315/step, 17.6677 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42848000 1863.7279 10490.3084 6850.5982 74.6709 -67715.0184 -528.1844 0.0000 0.0000 21905.7571 -27058.1403 309.5613 -48963.8974 -26896.9441 310.2132 335.8880 379.4902 310542.7113 -35.4898 -36.3390 PRESSURE: 42848500 -294.57 221.354 -401.095 221.354 133.619 -134.938 -401.095 -134.938 563.674 GPRESSURE: 42848500 -285.195 263.056 -522.213 20.7546 154.01 -67.8175 -131.863 54.4929 567.729 PRESSAVG: 42848500 -52.0307 -17.3658 29.1025 -17.3658 27.7644 26.6587 29.1025 26.6587 -19.29 GPRESSAVG: 42848500 -54.2811 -17.5804 28.4032 -17.8384 28.0807 26.803 32.0913 26.1229 -20.0994 TIMING: 42848500 CPU: 15133.8, 0.00891207/step Wall: 15133.8, 0.00891207/step, 17.7041 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42848500 1831.5778 10366.9497 6787.5243 84.2172 -67547.2235 -678.4805 0.0000 0.0000 21958.2206 -27197.2144 310.3027 -49155.4350 -27022.6416 311.1576 134.2410 145.5146 311948.8948 -14.5188 -15.4333 LDB: ============= START OF LOAD BALANCING ============== 15135.7 LDB: ============== END OF LOAD BALANCING =============== 15135.7 LDB: =============== DONE WITH MIGRATION ================ 15135.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15136.1 LDB: Largest compute 2506 load 0.038273 is 12.8% of average load 0.299984 LDB: Average compute 0.011323 is 3.8% of average load 0.299984 LDB: TIME 15136.1 LOAD: AVG 0.299984 MAX 0.326481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15136.1 LOAD: AVG 0.299984 MAX 0.326481 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15136.1 LOAD: AVG 0.299984 MAX 0.317801 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15136.1 LDB: =============== DONE WITH MIGRATION ================ 15136.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42849000 -495.577 -62.4786 -500.584 -62.4786 -348.42 -94.4574 -500.584 -94.4574 -188.268 GPRESSURE: 42849000 -342.464 -154.838 -401.986 83.838 -426.316 -94.8243 -617.532 -255.314 -238.622 PRESSAVG: 42849000 -41.3936 14.6501 -47.9773 14.6501 33.8018 54.0906 -47.9773 54.0906 33.8891 GPRESSAVG: 42849000 -41.3366 12.7231 -48.3807 13.7753 33.2845 53.2653 -46.5801 54.3208 34.1914 TIMING: 42849000 CPU: 15138.2, 0.00892207/step Wall: 15138.2, 0.00892207/step, 17.7227 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42849000 1821.9353 10428.7430 6809.9229 81.5496 -67676.2844 -573.6288 0.0000 0.0000 21870.2310 -27237.5316 309.0593 -49107.7625 -27069.4378 310.5413 -344.0883 -335.8006 312456.2547 8.7658 8.7131 PRESSURE: 42849500 -131.818 -22.2417 -418.431 -22.2417 -396.658 238.83 -418.431 238.83 345.107 GPRESSURE: 42849500 121.156 -115.136 -231.344 115.125 -492.752 314.513 -478.808 387.442 274.974 PRESSAVG: 42849500 -90.9779 -21.1153 -50.8304 -21.1153 40.0038 -20.0384 -50.8304 -20.0384 -12.1115 GPRESSAVG: 42849500 -91.6176 -19.5684 -49.9134 -23.5807 40.2834 -21.8627 -50.9791 -18.1138 -13.1597 TIMING: 42849500 CPU: 15142.7, 0.00886112/step Wall: 15142.7, 0.00886112/step, 17.6004 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42849500 1892.2126 10329.3874 6828.0877 82.6540 -67792.9660 -438.9215 0.0000 0.0000 22011.1812 -27088.3645 311.0511 -49099.5457 -26923.4965 310.1750 -61.1232 -32.2074 311591.4277 -21.0286 -21.4980 WRITING COORDINATES TO DCD FILE AT STEP 42850000 WRITING COORDINATES TO RESTART FILE AT STEP 42850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42850000 315.953 -214.256 8.78374 -214.256 -248.515 478.667 8.78374 478.667 -377.424 GPRESSURE: 42850000 290.906 145.41 12.7464 -345.651 -235.041 480.529 116.42 466.145 -388.346 PRESSAVG: 42850000 -11.2782 20.4649 10.0141 20.4649 -0.825379 -54.7606 10.0141 -54.7606 5.8906 GPRESSAVG: 42850000 -9.94882 21.3069 8.30186 19.8242 -4.31996 -55.2278 13.6349 -54.3352 6.50367 TIMING: 42850000 CPU: 15147.1, 0.00893466/step Wall: 15147.1, 0.00893466/step, 17.7452 hours remaining, 3708.070312 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: 42850000 1837.1354 10244.3052 6863.5661 88.0361 -67699.4809 -542.2406 0.0000 0.0000 22135.9871 -27072.6915 312.8148 -49208.6786 -26894.7774 311.4185 -103.3286 -110.8269 311741.3135 -2.0710 -2.5884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42850000 LDB: ============= START OF LOAD BALANCING ============== 15150 LDB: ============== END OF LOAD BALANCING =============== 15150 LDB: =============== DONE WITH MIGRATION ================ 15150 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15150.3 LDB: Largest compute 2597 load 0.038862 is 12.9% of average load 0.300351 LDB: Average compute 0.011321 is 3.8% of average load 0.300351 LDB: TIME 15150.3 LOAD: AVG 0.300351 MAX 0.324775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15150.3 LOAD: AVG 0.300351 MAX 0.324775 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15150.3 LOAD: AVG 0.300351 MAX 0.318206 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15150.3 LDB: =============== DONE WITH MIGRATION ================ 15150.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42850500 173.375 -136.24 -332.98 -136.24 -371.373 -81.6142 -332.98 -81.6142 593.492 GPRESSURE: 42850500 315.809 -131.422 -249.78 -163.686 -328.941 -33.2372 -363.632 -14.9459 392.648 PRESSAVG: 42850500 0.692602 -40.3651 -47.9451 -40.3651 14.9551 -4.79614 -47.9451 -4.79614 -0.622933 GPRESSAVG: 42850500 -0.554938 -39.5424 -48.1058 -43.3085 14.0212 -5.03571 -47.7908 -6.5511 -1.91386 TIMING: 42850500 CPU: 15151.6, 0.00885465/step Wall: 15151.6, 0.00885465/step, 17.5851 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42850500 1904.5393 10373.2601 6881.5132 76.9542 -67800.8689 -478.9952 0.0000 0.0000 22106.4513 -26937.1460 312.3974 -49043.5972 -26769.2026 312.2131 131.8315 126.5055 311553.4282 5.0083 3.8508 PRESSURE: 42851000 103.346 161.207 215.984 161.207 -309.364 219.306 215.984 219.306 72.8559 GPRESSURE: 42851000 30.7451 45.4934 264.481 509.838 -182.714 264.954 61.9444 222.244 83.481 PRESSAVG: 42851000 21.5718 -53.9693 51.5636 -53.9693 -62.3867 55.3127 51.5636 55.3127 -0.965177 GPRESSAVG: 42851000 20.2984 -56.0214 51.9785 -53.6971 -60.97 55.3069 50.4605 55.5277 -0.224525 TIMING: 42851000 CPU: 15156, 0.00887258/step Wall: 15156, 0.00887258/step, 17.6195 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42851000 1893.4441 10450.5087 6809.2323 94.8700 -67657.1123 -600.1526 0.0000 0.0000 22082.7456 -26926.4640 312.0624 -49009.2096 -26753.0240 312.5971 -44.3873 -22.8292 312065.2460 -13.9267 -13.6320 PRESSURE: 42851500 -795.048 -65.5258 -31.3924 -65.5258 396.111 -48.3351 -31.3924 -48.3351 -520.961 GPRESSURE: 42851500 -742.956 -62.4676 -53.1553 96.0039 232.411 6.04417 97.1624 -180.074 -325.147 PRESSAVG: 42851500 15.6331 0.484764 -7.41172 0.484764 4.27481 38.339 -7.41172 38.339 -4.39708 GPRESSAVG: 42851500 14.9806 -0.357777 -8.45024 1.23371 2.58658 38.5659 -4.48384 35.5707 -3.15619 TIMING: 42851500 CPU: 15160.4, 0.00885606/step Wall: 15160.4, 0.00885606/step, 17.5854 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42851500 1894.9671 10340.9871 6776.9810 61.1523 -67818.9026 -648.2584 0.0000 0.0000 22124.3530 -27268.7205 312.6504 -49393.0736 -27089.6721 310.7044 -306.6328 -278.5640 311738.5113 5.1703 4.8037 LDB: ============= START OF LOAD BALANCING ============== 15164.1 LDB: ============== END OF LOAD BALANCING =============== 15164.1 LDB: =============== DONE WITH MIGRATION ================ 15164.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15164.5 LDB: Largest compute 2513 load 0.036192 is 12.0% of average load 0.301091 LDB: Average compute 0.011363 is 3.8% of average load 0.301091 LDB: TIME 15164.5 LOAD: AVG 0.301091 MAX 0.323228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15164.5 LOAD: AVG 0.301091 MAX 0.323228 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15164.5 LOAD: AVG 0.301091 MAX 0.318906 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15164.5 LDB: =============== DONE WITH MIGRATION ================ 15164.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42852000 429.897 -218.795 -188.69 -218.795 552.709 158.019 -188.69 158.019 496.697 GPRESSURE: 42852000 386.642 -221.579 -269.933 -92.6509 653.309 78.3035 -247.509 231.981 469.149 PRESSAVG: 42852000 -45.5609 9.60586 -39.3471 9.60586 12.2239 52.6064 -39.3471 52.6064 16.2158 GPRESSAVG: 42852000 -46.3844 10.4874 -38.3079 9.44307 11.6353 52.06 -39.1532 51.7515 14.3584 TIMING: 42852000 CPU: 15164.9, 0.00889276/step Wall: 15164.9, 0.00889276/step, 17.6571 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42852000 1893.3730 10498.5870 6869.4157 79.2671 -67655.7824 -657.7948 0.0000 0.0000 21820.1338 -27152.8006 308.3513 -48972.9343 -26989.1116 310.7573 493.1013 503.0334 310355.0875 -5.7071 -6.7969 PRESSURE: 42852500 449.274 8.21957 68.7158 8.21957 76.5322 96.1356 68.7158 96.1356 141.891 GPRESSURE: 42852500 495.765 44.5827 65.7644 9.6522 90.7684 319.18 -145.727 161.141 183.616 PRESSAVG: 42852500 53.283 23.4737 0.0644889 23.4737 -1.17955 -25.865 0.0644889 -25.865 -3.6489 GPRESSAVG: 42852500 53.3969 22.2639 0.539198 23.6379 -1.14788 -25.3704 -2.11285 -23.3205 -3.14717 TIMING: 42852500 CPU: 15169.3, 0.00890622/step Wall: 15169.3, 0.00890622/step, 17.6826 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42852500 1844.8114 10360.6886 6794.1350 87.8596 -68004.7087 -335.7712 0.0000 0.0000 21878.0756 -27374.9097 309.1701 -49252.9853 -27203.3985 309.7260 222.5657 256.7163 311564.5899 16.1515 16.3673 PRESSURE: 42853000 -67.8065 223.291 -26.0517 223.291 -287.49 69.3238 -26.0517 69.3238 -579.077 GPRESSURE: 42853000 264.699 165.694 -88.1963 176.5 -510.508 267.787 -85.9136 155.717 -571.395 PRESSAVG: 42853000 22.9106 4.86263 -37.4563 4.86263 -3.97045 -39.8557 -37.4563 -39.8557 9.84138 GPRESSAVG: 42853000 24.3847 7.47907 -38.7239 3.49225 -3.90295 -37.7842 -36.7517 -40.4103 8.22746 TIMING: 42853000 CPU: 15173.8, 0.00892898/step Wall: 15173.8, 0.00892898/step, 17.7265 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42853000 1928.6424 10221.3499 6839.2029 78.8372 -67658.0213 -588.6955 0.0000 0.0000 22072.1616 -27106.5227 311.9129 -49178.6843 -26918.7040 310.2930 -311.4580 -272.4016 310729.6987 9.5939 9.5697 LDB: ============= START OF LOAD BALANCING ============== 15178.4 LDB: ============== END OF LOAD BALANCING =============== 15178.4 LDB: =============== DONE WITH MIGRATION ================ 15178.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15178.7 LDB: Largest compute 104 load 0.036677 is 12.2% of average load 0.300190 LDB: Average compute 0.011347 is 3.8% of average load 0.300190 LDB: TIME 15178.7 LOAD: AVG 0.30019 MAX 0.324777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15178.7 LOAD: AVG 0.30019 MAX 0.324777 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15178.7 LOAD: AVG 0.30019 MAX 0.318169 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15178.7 LDB: =============== DONE WITH MIGRATION ================ 15178.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42853500 416.227 -76.2033 524.858 -76.2033 -155.718 -95.9517 524.858 -95.9517 293.347 GPRESSURE: 42853500 514.717 -181.041 496.689 51.7849 -176.954 -10.2189 438.043 -255.668 290.286 PRESSAVG: 42853500 0.897713 -3.09125 17.6246 -3.09125 -17.27 26.3411 17.6246 26.3411 12.2866 GPRESSAVG: 42853500 0.654165 -4.54827 17.0914 -1.31845 -17.3657 25.8498 18.3034 26.4954 12.2819 TIMING: 42853500 CPU: 15178.2, 0.00889032/step Wall: 15178.2, 0.00889032/step, 17.6485 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42853500 1865.9495 10403.9625 6812.5703 76.3972 -67824.3186 -472.9115 0.0000 0.0000 21938.7414 -27199.6091 310.0274 -49138.3506 -27026.3163 310.6621 184.6186 209.3495 311077.2454 -1.3619 -1.4765 PRESSURE: 42854000 536.833 -163.57 170.032 -163.57 -773.76 -412.656 170.032 -412.656 -83.1056 GPRESSURE: 42854000 557.94 -306.931 123.155 4.44946 -689.446 -369.417 -121.681 -271.054 -186.784 PRESSAVG: 42854000 99.2916 -21.6485 -73.6054 -21.6485 -63.6347 3.06111 -73.6054 3.06111 18.7075 GPRESSAVG: 42854000 97.8504 -22.2051 -74.4819 -22.6534 -62.3286 1.17355 -73.7514 1.47509 17.3711 TIMING: 42854000 CPU: 15182.7, 0.00893685/step Wall: 15182.7, 0.00893685/step, 17.7396 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42854000 1825.5472 10387.3094 6799.6801 74.0497 -67775.7729 -675.1014 0.0000 0.0000 21998.1617 -27366.1263 310.8671 -49364.2879 -27199.6561 310.4569 -106.6776 -106.0966 309511.4463 18.1215 17.6310 PRESSURE: 42854500 -194.436 -180.772 -98.2607 -180.772 -621.075 -114.39 -98.2607 -114.39 121.36 GPRESSURE: 42854500 -162.729 -327.878 -205.408 -280.05 -612.256 -207.589 -224.25 53.8294 173.721 PRESSAVG: 42854500 72.6001 -68.7998 -66.2967 -68.7998 -69.2383 -15.8773 -66.2967 -15.8773 -35.7883 GPRESSAVG: 42854500 70.346 -70.5471 -67.8474 -70.8554 -69.3021 -15.3711 -67.337 -15.2212 -35.7908 TIMING: 42854500 CPU: 15187.2, 0.00893647/step Wall: 15187.2, 0.00893647/step, 17.7377 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42854500 1834.6482 10375.4943 6840.0766 95.0872 -67956.6956 -588.8956 0.0000 0.0000 21832.3133 -27567.9716 308.5234 -49400.2849 -27397.4022 309.3224 -231.3839 -200.4215 310633.5937 -10.8089 -11.5823 LDB: ============= START OF LOAD BALANCING ============== 15192.7 LDB: ============== END OF LOAD BALANCING =============== 15192.7 LDB: =============== DONE WITH MIGRATION ================ 15192.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15193.1 LDB: Largest compute 2513 load 0.036636 is 12.2% of average load 0.300686 LDB: Average compute 0.011377 is 3.8% of average load 0.300686 LDB: TIME 15193.1 LOAD: AVG 0.300686 MAX 0.328346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15193.1 LOAD: AVG 0.300686 MAX 0.328346 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15193.1 LOAD: AVG 0.300686 MAX 0.318446 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15193.1 LDB: =============== DONE WITH MIGRATION ================ 15193.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42855000 WRITING COORDINATES TO RESTART FILE AT STEP 42855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42855000 466.185 -94.8747 16.0996 -94.8747 -503.724 -177.993 16.0996 -177.993 -68.4738 GPRESSURE: 42855000 483.518 -54.688 -23.3818 -194.379 -503.204 -186.759 63.986 28.5096 -24.2134 PRESSAVG: 42855000 63.1295 -63.8198 -13.0238 -63.8198 -90.9987 -16.2297 -13.0238 -16.2297 -13.8188 GPRESSAVG: 42855000 64.2445 -63.1185 -11.806 -65.0737 -92.6972 -14.9811 -13.2508 -16.3159 -14.3288 TIMING: 42855000 CPU: 15191.7, 0.00906047/step Wall: 15191.7, 0.00906046/step, 17.9825 hours remaining, 3708.070312 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: 42855000 1815.7606 10364.3939 6791.5031 85.5388 -67756.5629 -662.8626 0.0000 0.0000 21909.5243 -27452.7048 309.6146 -49362.2291 -27277.1657 308.7290 -35.3374 -14.6334 310291.0290 -13.8960 -14.2605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42855000 PRESSURE: 42855500 743.905 -344.09 -518.936 -344.09 356.487 -154.398 -518.936 -154.398 -213.383 GPRESSURE: 42855500 719.341 -320.623 -454.287 -283.218 324.819 151.651 -61.1055 -190.806 -103 PRESSAVG: 42855500 46.3756 -48.6013 11.4448 -48.6013 4.60648 3.53574 11.4448 3.53574 25.2817 GPRESSAVG: 42855500 46.7321 -47.9286 10.4533 -47.0905 3.50727 3.48896 11.1949 0.880372 27.5451 TIMING: 42855500 CPU: 15196.2, 0.0089318/step Wall: 15196.2, 0.0089318/step, 17.7259 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42855500 1838.5269 10401.1321 6814.7804 97.0563 -67627.3521 -511.4533 0.0000 0.0000 21848.7262 -27138.5836 308.7554 -48987.3098 -26970.2179 309.6001 295.6695 313.7197 310895.1787 25.4213 25.9281 PRESSURE: 42856000 257.754 -283.259 -362.846 -283.259 280.928 -267.549 -362.846 -267.549 -507.904 GPRESSURE: 42856000 468.79 -261.304 -149.558 -255.291 230.219 -37.317 -289.013 -374.128 -578.059 PRESSAVG: 42856000 33.1996 -57.2386 -4.61663 -57.2386 -54.0115 3.81217 -4.61663 3.81217 6.38034 GPRESSAVG: 42856000 32.0565 -58.4813 -4.30516 -56.4336 -53.7 3.9565 -4.13129 3.71037 4.32586 TIMING: 42856000 CPU: 15200.6, 0.00891339/step Wall: 15200.6, 0.00891339/step, 17.6881 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42856000 1858.8179 10361.8705 6831.4818 90.5006 -67686.7829 -484.1957 0.0000 0.0000 21883.0339 -27145.2738 309.2402 -49028.3078 -26982.1291 310.7401 10.2594 40.3167 311765.7166 -4.8105 -5.7726 PRESSURE: 42856500 229.846 265.262 -108.219 265.262 202.975 -167.343 -108.219 -167.343 178.571 GPRESSURE: 42856500 376.328 160.628 -108.5 279.274 242.306 121.386 -18.0948 -422.312 128.86 PRESSAVG: 42856500 -8.9885 4.54862 -76.2711 4.54862 -23.9113 22.1637 -76.2711 22.1637 -24.5474 GPRESSAVG: 42856500 -8.19553 5.67001 -77.8783 5.6166 -24.2043 21.9525 -77.4361 21.8886 -23.8718 TIMING: 42856500 CPU: 15205.1, 0.00890764/step Wall: 15205.1, 0.00890764/step, 17.6755 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42856500 1867.3658 10453.4116 6893.1191 80.4729 -67937.5075 -373.0641 0.0000 0.0000 22061.3052 -26954.8971 311.7594 -49016.2023 -26776.1001 311.9576 203.7976 249.1645 310099.3420 -19.1491 -18.7572 LDB: ============= START OF LOAD BALANCING ============== 15207 LDB: ============== END OF LOAD BALANCING =============== 15207 LDB: =============== DONE WITH MIGRATION ================ 15207 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15207.4 LDB: Largest compute 280 load 0.039210 is 13.0% of average load 0.300954 LDB: Average compute 0.011366 is 3.8% of average load 0.300954 LDB: TIME 15207.4 LOAD: AVG 0.300954 MAX 0.329154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15207.4 LOAD: AVG 0.300954 MAX 0.329154 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15207.4 LOAD: AVG 0.300954 MAX 0.318112 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15207.4 LDB: =============== DONE WITH MIGRATION ================ 15207.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42857000 68.3296 82.5844 -234.492 82.5844 -85.8269 -133.262 -234.492 -133.262 178.76 GPRESSURE: 42857000 76.53 -8.83611 -304.989 -87.6271 -24.348 -186.945 -181.455 -33.5535 167.584 PRESSAVG: 42857000 -1.02001 9.2364 36.2025 9.2364 50.2927 22.7216 36.2025 22.7216 3.95704 GPRESSAVG: 42857000 0.532458 8.18539 36.1811 6.4261 51.6464 21.6979 36.0449 22.3554 5.90255 TIMING: 42857000 CPU: 15209.6, 0.00898184/step Wall: 15209.6, 0.00898184/step, 17.8215 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42857000 1848.0538 10348.6419 6845.9255 71.0515 -67816.3715 -565.3714 0.0000 0.0000 22211.5692 -27056.5011 313.8829 -49268.0703 -26877.3675 311.6837 53.7543 73.2555 311381.8320 17.7432 19.3605 PRESSURE: 42857500 1214.59 -72.4652 -185.78 -72.4652 -7.25106 308.879 -185.78 308.879 130.537 GPRESSURE: 42857500 1147.47 72.3214 -189.917 -158.689 -35.8395 118.993 -255.733 287.841 222.536 PRESSAVG: 42857500 0.726409 -3.94116 -18.0734 -3.94116 -46.7503 -25.023 -18.0734 -25.023 -16.6729 GPRESSAVG: 42857500 0.10335 -2.90874 -18.3609 -3.31956 -47.6739 -25.1529 -16.3975 -24.7968 -18.5872 TIMING: 42857500 CPU: 15214, 0.00888689/step Wall: 15214, 0.00888689/step, 17.6318 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42857500 1867.3069 10427.8415 6785.6326 83.2887 -67778.8492 -463.7360 0.0000 0.0000 22148.6048 -26929.9107 312.9931 -49078.5155 -26757.1762 311.3548 445.9594 444.7218 310955.7176 -20.8989 -22.0526 PRESSURE: 42858000 -1216.12 -172.447 -540.251 -172.447 -580.002 -1.25584 -540.251 -1.25584 -1400.41 GPRESSURE: 42858000 -1221.11 -188.059 -397.326 -344.688 -544.501 3.3118 -559.432 -241.951 -1407.37 PRESSAVG: 42858000 -84.8286 -74.2162 -6.88909 -74.2162 52.5231 15.577 -6.88909 15.577 -6.03999 GPRESSAVG: 42858000 -83.7795 -74.6926 -4.97092 -76.4142 54.9627 16.0511 -6.35366 13.8408 -7.16023 TIMING: 42858000 CPU: 15218.5, 0.00899276/step Wall: 15218.5, 0.00899276/step, 17.8406 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42858000 1912.4373 10380.6280 6856.3180 83.5790 -67676.2395 -729.6566 0.0000 0.0000 21985.1345 -27187.7992 310.6830 -49172.9337 -27018.7829 310.7540 -1065.5112 -1057.6577 311806.3771 -12.7818 -11.9923 LDB: ============= START OF LOAD BALANCING ============== 15221.3 LDB: ============== END OF LOAD BALANCING =============== 15221.3 LDB: =============== DONE WITH MIGRATION ================ 15221.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15221.7 LDB: Largest compute 2492 load 0.037173 is 12.4% of average load 0.300927 LDB: Average compute 0.011345 is 3.8% of average load 0.300927 LDB: TIME 15221.7 LOAD: AVG 0.300927 MAX 0.322014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15221.7 LOAD: AVG 0.300927 MAX 0.322014 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15221.7 LOAD: AVG 0.300927 MAX 0.318981 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15221.7 LDB: =============== DONE WITH MIGRATION ================ 15221.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42858500 346.812 102.255 -304.729 102.255 146.619 -79.368 -304.729 -79.368 313.846 GPRESSURE: 42858500 307.618 -7.2937 -200.955 145.996 215.162 194.715 -226.342 -111.411 415.619 PRESSAVG: 42858500 -121.112 -72.1133 2.54248 -72.1133 64.1554 6.8794 2.54248 6.8794 -6.07919 GPRESSAVG: 42858500 -120.9 -71.7469 2.32362 -70.3605 63.2293 7.81841 4.06078 3.62696 -4.40139 TIMING: 42858500 CPU: 15223, 0.00895229/step Wall: 15223, 0.00895228/step, 17.7591 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42858500 1857.8443 10379.0072 6800.2462 87.0540 -68068.0636 -414.8659 0.0000 0.0000 22193.6982 -27165.0795 313.6304 -49358.7777 -26992.2983 310.6516 269.0926 312.7996 310831.0791 -21.0120 -20.6906 PRESSURE: 42859000 -536.731 -379.978 192.762 -379.978 -199.306 361.516 192.762 361.516 -476.73 GPRESSURE: 42859000 -503.53 -486.525 302.394 -228.869 -128.146 222.461 116.315 349.672 -506.398 PRESSAVG: 42859000 7.60976 -57.4305 4.51559 -57.4305 -14.7923 44.2375 4.51559 44.2375 4.10348 GPRESSAVG: 42859000 6.77084 -59.3666 4.72249 -56.1352 -13.0341 42.7683 4.1916 43.9387 4.40251 TIMING: 42859000 CPU: 15227.4, 0.00890597/step Wall: 15227.4, 0.00890597/step, 17.666 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42859000 1899.3090 10278.6506 6827.9755 87.2499 -67792.5209 -676.2418 0.0000 0.0000 21889.8775 -27485.7002 309.3369 -49375.5777 -27309.5751 309.3851 -404.2557 -379.3580 311601.1690 -1.0264 -0.6202 PRESSURE: 42859500 -243.776 -117.572 171.535 -117.572 -242.975 471.374 171.535 471.374 -6.67292 GPRESSURE: 42859500 -190.922 -103.256 103.045 48.1857 -287.298 476.774 80.4144 514.836 15.8754 PRESSAVG: 42859500 24.1818 -33.4254 2.40639 -33.4254 14.9883 31.2602 2.40639 31.2602 -8.14639 GPRESSAVG: 42859500 23.5477 -31.7129 2.40316 -33.7543 13.0425 32.989 1.37918 31.1981 -7.9708 TIMING: 42859500 CPU: 15231.9, 0.00893849/step Wall: 15231.9, 0.00893849/step, 17.7293 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42859500 1853.9306 10310.8638 6808.9857 82.8617 -67453.0458 -720.4073 0.0000 0.0000 21961.0311 -27155.7802 310.3424 -49116.8113 -26984.5518 310.0109 -164.4746 -154.1147 311176.5536 10.3412 9.5398 LDB: ============= START OF LOAD BALANCING ============== 15235.6 LDB: ============== END OF LOAD BALANCING =============== 15235.6 LDB: =============== DONE WITH MIGRATION ================ 15235.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15236 LDB: Largest compute 280 load 0.039034 is 13.0% of average load 0.300279 LDB: Average compute 0.011345 is 3.8% of average load 0.300279 LDB: TIME 15236 LOAD: AVG 0.300279 MAX 0.329121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15236 LOAD: AVG 0.300279 MAX 0.329121 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15236 LOAD: AVG 0.300279 MAX 0.317928 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15236 LDB: =============== DONE WITH MIGRATION ================ 15236 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42860000 WRITING COORDINATES TO RESTART FILE AT STEP 42860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42860000 -313.084 1.47834 -86.9124 1.47834 -714.129 364.34 -86.9124 364.34 -364.763 GPRESSURE: 42860000 -223.784 -72.1948 -67.5705 -43.4267 -772.808 483.358 -219.27 287.626 -340.189 PRESSAVG: 42860000 -22.9683 -75.7884 -46.3801 -75.7884 -10.6753 -26.5727 -46.3801 -26.5727 14.3066 GPRESSAVG: 42860000 -20.5921 -75.1082 -47.095 -75.2858 -10.0232 -29.2945 -45.4289 -27.5361 12.5135 TIMING: 42860000 CPU: 15236.4, 0.00897804/step Wall: 15236.4, 0.00897804/step, 17.8064 hours remaining, 3708.070312 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: 42860000 1913.4970 10228.9121 6782.4622 97.1115 -67504.6775 -620.8942 0.0000 0.0000 22126.6922 -26976.8967 312.6835 -49103.5889 -26799.2062 310.5938 -463.9920 -445.5938 312998.8126 -6.4457 -6.0339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42860000 PRESSURE: 42860500 -443.654 -215.104 -2.70694 -215.104 -176.937 -47.6045 -2.70694 -47.6045 -177.67 GPRESSURE: 42860500 -377.428 -14.3255 -82.085 -248.243 -263.792 -254.035 -0.335335 -156.186 -97.4017 PRESSAVG: 42860500 2.09294 33.6112 22.8647 33.6112 9.98378 -26.3488 22.8647 -26.3488 -8.52132 GPRESSAVG: 42860500 1.78105 32.4718 22.2309 34.2366 10.7051 -23.146 22.5751 -25.6655 -9.68733 TIMING: 42860500 CPU: 15240.8, 0.00892055/step Wall: 15240.8, 0.00892055/step, 17.6912 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42860500 1941.8977 10389.1708 6812.6253 86.2014 -67709.0634 -515.7063 0.0000 0.0000 22179.0422 -26815.8322 313.4232 -48994.8745 -26637.7521 313.0676 -266.0866 -246.2071 312291.2866 1.1851 0.9329 PRESSURE: 42861000 201.512 -298.171 163.205 -298.171 202.099 -68.2319 163.205 -68.2319 0.470306 GPRESSURE: 42861000 211.03 -458.688 180.498 -304.921 239.039 68.0043 84.6109 -141.305 38.2001 PRESSAVG: 42861000 3.42958 -46.4273 9.51765 -46.4273 -25.01 -11.4532 9.51765 -11.4532 -4.92533 GPRESSAVG: 42861000 0.846928 -46.1456 8.84522 -47.9711 -25.0081 -13.4586 10.0791 -11.3338 -3.84141 TIMING: 42861000 CPU: 15245.3, 0.00891494/step Wall: 15245.3, 0.00891494/step, 17.6788 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42861000 1813.9467 10268.9412 6822.1816 91.8179 -67635.3535 -591.0613 0.0000 0.0000 22012.5883 -27216.9390 311.0710 -49229.5273 -27043.3135 311.4299 134.6938 162.7565 311167.1028 -8.8352 -9.3342 LDB: ============= START OF LOAD BALANCING ============== 15249.9 LDB: ============== END OF LOAD BALANCING =============== 15249.9 LDB: =============== DONE WITH MIGRATION ================ 15249.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15250.3 LDB: Largest compute 130 load 0.035512 is 11.9% of average load 0.299529 LDB: Average compute 0.011321 is 3.8% of average load 0.299529 LDB: TIME 15250.3 LOAD: AVG 0.299529 MAX 0.325199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15250.3 LOAD: AVG 0.299529 MAX 0.325199 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15250.3 LOAD: AVG 0.299529 MAX 0.317466 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15250.3 LDB: =============== DONE WITH MIGRATION ================ 15250.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42861500 17.4308 171.147 -0.094207 171.147 -289.465 -113.778 -0.094207 -113.778 -454.527 GPRESSURE: 42861500 -80.2284 59.8726 -62.976 -101.505 -299.316 -45.1416 114.005 -157.324 -290.128 PRESSAVG: 42861500 49.6883 -24.4283 60.4858 -24.4283 -29.8565 -40.7572 60.4858 -40.7572 -35.8213 GPRESSAVG: 42861500 47.8578 -23.9109 60.387 -23.6125 -29.101 -40.1926 61.1099 -39.9576 -34.5984 TIMING: 42861500 CPU: 15249.8, 0.00891278/step Wall: 15249.8, 0.00891278/step, 17.6733 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42861500 1847.3353 10292.8765 6811.6890 76.3614 -67655.3038 -647.7755 0.0000 0.0000 21995.1532 -27279.6640 310.8246 -49274.8172 -27112.4212 309.4336 -242.1868 -223.2240 310857.1201 -5.3298 -5.2805 PRESSURE: 42862000 -430.437 174.081 -50.9358 174.081 -432.646 -9.42463 -50.9358 -9.42463 -445.371 GPRESSURE: 42862000 -408.156 351.04 -164.8 -27.4065 -447.788 3.18714 -61.6934 -95.9117 -292.303 PRESSAVG: 42862000 17.0827 1.03909 55.7366 1.03909 -47.8516 -1.77768 55.7366 -1.77768 10.3775 GPRESSAVG: 42862000 19.3961 -0.568279 56.676 2.45012 -47.9114 -4.08637 54.3966 -3.95388 10.9956 TIMING: 42862000 CPU: 15254.2, 0.00889394/step Wall: 15254.2, 0.00889394/step, 17.6347 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42862000 1855.3756 10303.2548 6786.9178 84.1976 -67601.5464 -728.4734 0.0000 0.0000 21784.8220 -27515.4521 307.8523 -49300.2741 -27351.9428 308.7752 -436.1513 -382.7489 311867.7417 -6.7972 -5.8399 PRESSURE: 42862500 139.632 -83.7991 -168.903 -83.7991 250.834 -722.379 -168.903 -722.379 66.6276 GPRESSURE: 42862500 163.152 -363.02 -266.677 -301.642 335.218 -526.569 -202.904 -633.941 48.0582 PRESSAVG: 42862500 13.3427 -58.2853 -23.1607 -58.2853 -28.7952 -41.9792 -23.1607 -41.9792 16.8379 GPRESSAVG: 42862500 13.9963 -58.6095 -24.348 -58.4227 -27.1258 -41.5247 -21.8111 -39.9531 15.1972 TIMING: 42862500 CPU: 15258.7, 0.0089357/step Wall: 15258.7, 0.0089357/step, 17.7163 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42862500 1835.6994 10328.9805 6822.5121 95.7163 -67893.2753 -675.6752 0.0000 0.0000 22041.9419 -27444.1004 311.4858 -49486.0423 -27272.7204 308.7769 152.3644 182.1429 310375.1950 0.4618 0.6892 LDB: ============= START OF LOAD BALANCING ============== 15264.2 LDB: ============== END OF LOAD BALANCING =============== 15264.2 LDB: =============== DONE WITH MIGRATION ================ 15264.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15264.6 LDB: Largest compute 280 load 0.037866 is 12.6% of average load 0.301557 LDB: Average compute 0.011365 is 3.8% of average load 0.301557 LDB: TIME 15264.6 LOAD: AVG 0.301557 MAX 0.323949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15264.6 LOAD: AVG 0.301557 MAX 0.323949 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15264.6 LOAD: AVG 0.301557 MAX 0.319295 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15264.6 LDB: =============== DONE WITH MIGRATION ================ 15264.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42863000 -118.665 168.959 380.039 168.959 -279.486 -393.461 380.039 -393.461 289.385 GPRESSURE: 42863000 -84.204 73.9449 383.459 193.306 -409.371 -352.487 262.396 -233.277 472.094 PRESSAVG: 42863000 6.23038 -29.8474 64.2792 -29.8474 -33.2367 -67.5446 64.2792 -67.5446 -9.41234 GPRESSAVG: 42863000 4.24385 -28.6726 64.2147 -30.1664 -32.5105 -66.2498 65.8616 -65.8952 -7.77912 TIMING: 42863000 CPU: 15263.2, 0.00897123/step Wall: 15263.2, 0.00897123/step, 17.7855 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42863000 1866.5332 10278.8945 6890.2759 89.5643 -67881.3474 -522.3928 0.0000 0.0000 21923.9040 -27354.5683 309.8178 -49278.4723 -27185.6229 309.6186 -36.2553 -7.1601 310660.8007 -12.1395 -12.0153 PRESSURE: 42863500 -218.622 -233.177 -336.634 -233.177 -338.303 -534.754 -336.634 -534.754 578.628 GPRESSURE: 42863500 -283.218 -282.926 -250.195 -138.636 -188.934 -584.499 -259.018 -691.255 531.258 PRESSAVG: 42863500 -9.07117 -35.4681 39.4027 -35.4681 26.9915 -84.9478 39.4027 -84.9478 -13.4142 GPRESSAVG: 42863500 -7.22985 -36.6642 39.3175 -35.0403 25.6639 -85.6573 39.4071 -88.3166 -13.4117 TIMING: 42863500 CPU: 15267.6, 0.00895891/step Wall: 15267.6, 0.00895891/step, 17.7598 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42863500 1827.2885 10448.2780 6866.4831 81.8234 -67803.2128 -585.8980 0.0000 0.0000 21883.5459 -27281.6919 309.2474 -49165.2378 -27121.8658 309.6675 7.2342 19.7021 310132.2280 1.5021 1.6741 PRESSURE: 42864000 36.6706 79.8732 13.8911 79.8732 468.368 -249.444 13.8911 -249.444 346.672 GPRESSURE: 42864000 -9.8043 66.6552 83.3187 -127.515 475.295 -97.9843 -163.14 -315.295 403.572 PRESSAVG: 42864000 39.6291 -33.0829 -45.7448 -33.0829 -50.8096 -16.5607 -45.7448 -16.5607 3.3848 GPRESSAVG: 42864000 38.2119 -31.7896 -45.1179 -31.831 -49.9531 -14.3957 -45.8289 -16.4138 2.61987 TIMING: 42864000 CPU: 15272.1, 0.00891031/step Wall: 15272.1, 0.00891031/step, 17.6622 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42864000 1848.2757 10383.5175 6924.9504 78.0132 -67650.4005 -765.9519 0.0000 0.0000 21949.5475 -27232.0482 310.1801 -49181.5956 -27062.5784 310.4605 283.9037 289.6877 310224.3991 -2.5985 -3.0404 PRESSURE: 42864500 399.492 -123.582 273.969 -123.582 349.898 -60.1662 273.969 -60.1662 118.117 GPRESSURE: 42864500 453.865 25.94 319.885 -110.877 455.742 -68.7014 119.892 27.4371 -3.52772 PRESSAVG: 42864500 39.0542 -13.5583 40.8634 -13.5583 -78.9149 -91.8165 40.8634 -91.8165 4.87398 GPRESSAVG: 42864500 37.8247 -14.2513 41.4565 -13.4112 -77.082 -92.4408 39.9625 -90.2815 4.70657 TIMING: 42864500 CPU: 15276.6, 0.0090357/step Wall: 15276.6, 0.0090357/step, 17.9095 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42864500 1880.0194 10393.1992 6863.6642 86.9161 -67629.5784 -682.2166 0.0000 0.0000 21964.3830 -27123.6132 310.3898 -49087.9962 -26949.3717 309.8627 289.1689 302.0262 311253.7225 -11.6622 -11.5169 LDB: ============= START OF LOAD BALANCING ============== 15278.6 LDB: ============== END OF LOAD BALANCING =============== 15278.6 LDB: =============== DONE WITH MIGRATION ================ 15278.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15278.9 LDB: Largest compute 93 load 0.038162 is 12.7% of average load 0.301472 LDB: Average compute 0.011367 is 3.8% of average load 0.301472 LDB: TIME 15278.9 LOAD: AVG 0.301472 MAX 0.326287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15278.9 LOAD: AVG 0.301472 MAX 0.326287 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15278.9 LOAD: AVG 0.301472 MAX 0.319006 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15278.9 LDB: =============== DONE WITH MIGRATION ================ 15278.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42865000 WRITING COORDINATES TO RESTART FILE AT STEP 42865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42865000 -548.971 -132.602 333.47 -132.602 -624.576 -120.167 333.47 -120.167 -227.957 GPRESSURE: 42865000 -469.701 -86.126 238.679 -181.411 -627.086 -39.3759 373.048 -15.7659 -238.727 PRESSAVG: 42865000 23.0161 -24.6466 -39.974 -24.6466 -43.2925 -16.6965 -39.974 -16.6965 3.54203 GPRESSAVG: 42865000 23.8427 -24.9814 -39.0603 -24.9455 -44.219 -15.9447 -40.8646 -16.6987 3.89114 TIMING: 42865000 CPU: 15281.1, 0.00892637/step Wall: 15281.1, 0.00892637/step, 17.6916 hours remaining, 3708.070312 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: 42865000 1904.5295 10412.0128 6859.8226 80.9149 -67641.5104 -744.4058 0.0000 0.0000 21950.0424 -27178.5941 310.1871 -49128.6364 -27002.5260 310.9377 -467.1681 -445.1714 311462.3851 -5.5781 -5.4951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42865000 PRESSURE: 42865500 64.0529 -171.088 -167.848 -171.088 -294.11 -570.895 -167.848 -570.895 -154.404 GPRESSURE: 42865500 221.849 19.5917 -97.7074 -83.9493 -402.523 -439.172 1.15246 -369.833 -103.472 PRESSAVG: 42865500 -11.5534 -50.6894 -54.4078 -50.6894 10.7853 -59.2733 -54.4078 -59.2733 -9.08536 GPRESSAVG: 42865500 -12.3905 -47.9952 -53.4978 -51.6964 11.7643 -58.7573 -55.4629 -59.4035 -10.6914 TIMING: 42865500 CPU: 15285.5, 0.00892316/step Wall: 15285.5, 0.00892316/step, 17.684 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42865500 1877.5909 10270.4265 6852.7688 81.9071 -67829.8089 -566.3420 0.0000 0.0000 21930.5052 -27382.9524 309.9110 -49313.4576 -27218.0544 309.9550 -128.1536 -94.7151 310617.6242 -3.2845 -3.7725 PRESSURE: 42866000 -606.148 -133.71 -121.478 -133.71 374.657 238.564 -121.478 238.564 171.542 GPRESSURE: 42866000 -402.567 -88.8966 -167.021 -184.788 207.933 253.879 -156.797 -102.437 167.029 PRESSAVG: 42866000 -76.9754 -56.0381 -34.7851 -56.0381 36.6027 -64.5582 -34.7851 -64.5582 21.5116 GPRESSAVG: 42866000 -76.4583 -56.5827 -35.982 -57.056 35.4446 -65.1688 -33.0415 -64.9971 21.4879 TIMING: 42866000 CPU: 15290, 0.00891799/step Wall: 15290, 0.008918/step, 17.6725 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42866000 1880.1232 10351.9848 6823.0807 76.4787 -67901.7533 -533.8681 0.0000 0.0000 21987.2956 -27316.6582 310.7136 -49303.9538 -27138.0724 309.9523 -19.9830 -9.2018 309657.9627 -6.2870 -6.5086 LDB: ============= START OF LOAD BALANCING ============== 15292.8 LDB: ============== END OF LOAD BALANCING =============== 15292.8 LDB: =============== DONE WITH MIGRATION ================ 15292.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15293.2 LDB: Largest compute 280 load 0.037804 is 12.6% of average load 0.299932 LDB: Average compute 0.011339 is 3.8% of average load 0.299932 LDB: TIME 15293.2 LOAD: AVG 0.299932 MAX 0.319353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15293.2 LOAD: AVG 0.299932 MAX 0.319353 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15293.2 LOAD: AVG 0.299932 MAX 0.317518 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15293.2 LDB: =============== DONE WITH MIGRATION ================ 15293.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42866500 -500.318 -158.963 61.1683 -158.963 -57.2238 -288.727 61.1683 -288.727 266.122 GPRESSURE: 42866500 -399.606 -186.359 71.2596 -0.481515 -109.61 -374.579 59.4548 -287.516 306.622 PRESSAVG: 42866500 -29.4766 -78.0935 -50.8001 -78.0935 7.52048 -13.3077 -50.8001 -13.3077 13.1931 GPRESSAVG: 42866500 -30.2364 -78.2104 -50.8494 -79.2402 7.43361 -10.6281 -50.5575 -13.3272 13.2338 TIMING: 42866500 CPU: 15294.5, 0.00895272/step Wall: 15294.5, 0.00895272/step, 17.7401 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42866500 1873.0350 10321.1349 6847.6157 80.2331 -67667.5237 -712.2624 0.0000 0.0000 21739.0856 -27518.6819 307.2060 -49257.7675 -27351.3466 310.5552 -97.1397 -67.5312 310989.9663 -2.9210 -3.1897 PRESSURE: 42867000 162.328 -67.1365 -7.07759 -67.1365 297.447 -70.3395 -7.07759 -70.3395 -116.942 GPRESSURE: 42867000 131.08 159.472 -42.6396 -222.824 284.248 -85.4605 -149.867 -186.118 -29.3736 PRESSAVG: 42867000 -11.7794 -80.5599 -21.8471 -80.5599 14.399 -5.87729 -21.8471 -5.87729 -17.4087 GPRESSAVG: 42867000 -10.1274 -80.2567 -21.9044 -82.5336 15.1518 -4.7726 -21.6148 -7.7779 -19.5031 TIMING: 42867000 CPU: 15299, 0.00896327/step Wall: 15299, 0.00896327/step, 17.7597 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42867000 1817.4812 10237.4957 6868.9364 91.9700 -67808.5387 -579.7690 0.0000 0.0000 21923.0853 -27449.3392 309.8062 -49372.4245 -27266.5981 309.1031 114.2776 128.6513 310444.0229 -4.9297 -4.8262 PRESSURE: 42867500 -131.649 -170.415 -158.214 -170.415 197.098 -408.636 -158.214 -408.636 304.683 GPRESSURE: 42867500 -223.691 -261.351 -131.441 -305.767 193.377 -401.668 -107.096 -347.656 410.022 PRESSAVG: 42867500 -1.26581 -82.8933 -27.5498 -82.8933 1.79363 -68.6201 -27.5498 -68.6201 -26.8992 GPRESSAVG: 42867500 -0.957059 -85.6502 -26.6373 -82.5712 0.720272 -69.2635 -26.1833 -67.7473 -27.467 TIMING: 42867500 CPU: 15303.5, 0.00899426/step Wall: 15303.5, 0.00899426/step, 17.8199 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42867500 1868.4304 10201.3355 6768.4750 88.0567 -67689.5044 -658.4094 0.0000 0.0000 22010.7940 -27410.8222 311.0456 -49421.6161 -27234.5921 308.9289 123.3772 126.5692 311325.9314 -8.7905 -9.2346 LDB: ============= START OF LOAD BALANCING ============== 15307.2 LDB: ============== END OF LOAD BALANCING =============== 15307.2 LDB: =============== DONE WITH MIGRATION ================ 15307.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15307.6 LDB: Largest compute 2506 load 0.037766 is 12.5% of average load 0.301374 LDB: Average compute 0.011376 is 3.8% of average load 0.301374 LDB: TIME 15307.6 LOAD: AVG 0.301374 MAX 0.323591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15307.6 LOAD: AVG 0.301374 MAX 0.323591 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15307.6 LOAD: AVG 0.301374 MAX 0.318709 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15307.6 LDB: =============== DONE WITH MIGRATION ================ 15307.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42868000 14.2682 281.97 -458.035 281.97 -286.456 313.056 -458.035 313.056 18.949 GPRESSURE: 42868000 53.0436 140.854 -271.251 259.849 -127.139 276.143 -449.051 211.975 -194.522 PRESSAVG: 42868000 11.0788 -69.5012 14.8406 -69.5012 122.709 -19.7942 14.8406 -19.7942 -15.3258 GPRESSAVG: 42868000 11.0985 -69.5747 13.2733 -66.8196 123.989 -19.75 14.3295 -19.5568 -16.7397 TIMING: 42868000 CPU: 15308, 0.00906502/step Wall: 15308, 0.00906502/step, 17.9588 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42868000 1803.1754 10369.6903 6863.2524 83.2924 -67931.5860 -524.9923 0.0000 0.0000 22141.9306 -27195.2373 312.8988 -49337.1679 -27022.4264 310.1819 -84.4128 -89.5391 310789.3931 39.4875 39.4494 PRESSURE: 42868500 -7.15341 -199.317 -89.9686 -199.317 6.33586 115.33 -89.9686 115.33 -409.905 GPRESSURE: 42868500 -60.4398 -94.2211 -60.5009 -48.5791 -48.0823 140.53 15.958 -60.2823 -342.205 PRESSAVG: 42868500 -97.1802 17.433 9.09272 17.433 87.9098 -1.1024 9.09272 -1.1024 -7.48279 GPRESSAVG: 42868500 -97.8478 19.976 8.7933 16.5942 87.8299 -2.6232 12.552 -2.13898 -7.11238 TIMING: 42868500 CPU: 15312.5, 0.00898043/step Wall: 15312.5, 0.00898043/step, 17.79 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42868500 1867.1137 10351.7712 6883.8131 87.5144 -67682.8332 -666.5714 0.0000 0.0000 22039.9801 -27119.2121 311.4581 -49159.1922 -26950.8955 310.1659 -136.9075 -150.2424 310147.8071 -5.5844 -5.7101 PRESSURE: 42869000 -38.7956 -161.074 129.604 -161.074 62.6366 -67.6514 129.604 -67.6514 -450.793 GPRESSURE: 42869000 -70.9851 -107.954 87.5253 -207.374 36.265 -207.557 289.858 120.345 -424.262 PRESSAVG: 42869000 -46.9029 -47.4175 -50.1685 -47.4175 3.2776 24.3315 -50.1685 24.3315 2.49354 GPRESSAVG: 42869000 -49.0448 -50.3838 -51.0487 -46.4212 1.1903 24.1232 -50.7619 25.2836 3.53622 TIMING: 42869000 CPU: 15317, 0.00897179/step Wall: 15317, 0.0089718/step, 17.7716 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42869000 1926.1616 10324.9867 6876.5403 94.0759 -67934.8159 -287.9850 0.0000 0.0000 21987.2415 -27013.7950 310.7128 -49001.0365 -26839.3694 311.0114 -142.3173 -152.9940 311898.3050 -13.7106 -14.7728 LDB: ============= START OF LOAD BALANCING ============== 15321.6 LDB: ============== END OF LOAD BALANCING =============== 15321.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15321.6 LDB: ============= START OF LOAD BALANCING ============== 15322 LDB: Largest compute 136 load 0.037453 is 12.5% of average load 0.300053 LDB: Average compute 0.011349 is 3.8% of average load 0.300053 LDB: TIME 15322 LOAD: AVG 0.300053 MAX 0.326395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15322 LOAD: AVG 0.300053 MAX 0.326395 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15322 LOAD: AVG 0.300053 MAX 0.317828 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15322 LDB: =============== DONE WITH MIGRATION ================ 15322 Info: useSync: 1 useProxySync: 0 PRESSURE: 42869500 -43.1935 4.90645 -259.742 4.90645 -40.261 9.12971 -259.742 9.12971 212.744 GPRESSURE: 42869500 -16.2512 57.3865 -156.219 39.4919 -92.4448 68.838 -111.287 157.915 249.112 PRESSAVG: 42869500 -27.5399 -12.9809 51.1583 -12.9809 43.8294 -24.2718 51.1583 -24.2718 -26.98 GPRESSAVG: 42869500 -28.2989 -13.3336 51.8491 -11.0961 42.9273 -22.4471 51.4637 -25.9255 -26.7662 TIMING: 42869500 CPU: 15321.4, 0.00897886/step Wall: 15321.4, 0.00897886/step, 17.7844 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42869500 1890.7014 10338.5001 6892.7722 86.8745 -67766.7589 -502.0209 0.0000 0.0000 22031.6064 -27028.3253 311.3398 -49059.9317 -26859.0650 311.3973 43.0964 46.8055 311867.3251 -3.5635 -4.0460 WRITING COORDINATES TO DCD FILE AT STEP 42870000 WRITING COORDINATES TO RESTART FILE AT STEP 42870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42870000 106.483 -109.736 -175.239 -109.736 459.705 -25.6993 -175.239 -25.6993 223.645 GPRESSURE: 42870000 112.349 -152.203 -153.637 -114.122 422.595 26.8266 -388.951 -44.8322 302.42 PRESSAVG: 42870000 -75.2526 0.922459 -18.8333 0.922459 52.8715 -20.349 -18.8333 -20.349 -23.9853 GPRESSAVG: 42870000 -73.2684 2.27363 -19.947 -1.52672 52.3931 -22.2553 -20.0979 -17.6815 -23.8787 TIMING: 42870000 CPU: 15325.9, 0.0089048/step Wall: 15325.9, 0.0089048/step, 17.6365 hours remaining, 3708.070312 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: 42870000 1887.1113 10350.9272 6806.4014 81.1518 -67766.1614 -462.1094 0.0000 0.0000 22136.5565 -26966.1226 312.8229 -49102.6791 -26792.4361 311.3607 263.2774 279.1212 310891.2419 -15.4555 -14.9180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42870000 PRESSURE: 42870500 163.038 -157.614 -174.087 -157.614 -617.109 -98.2893 -174.087 -98.2893 -336.751 GPRESSURE: 42870500 267.652 -170.65 -148.082 -98.6424 -577.33 -79.123 -24.7207 9.95041 -473.405 PRESSAVG: 42870500 -44.4219 23.4788 24.1956 23.4788 82.614 -83.3527 24.1956 -83.3527 -21.9704 GPRESSAVG: 42870500 -46.6657 22.076 26.854 23.4006 83.2577 -82.4555 24.9539 -83.9183 -20.1106 TIMING: 42870500 CPU: 15330.4, 0.00895108/step Wall: 15330.4, 0.00895108/step, 17.7269 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42870500 1861.2598 10382.1342 6801.9811 70.9027 -67637.5882 -702.8233 0.0000 0.0000 21811.7142 -27412.4195 308.2323 -49224.1337 -27237.0065 310.9182 -263.6070 -261.0278 311267.0817 5.4072 5.4938 LDB: ============= START OF LOAD BALANCING ============== 15335.9 LDB: ============== END OF LOAD BALANCING =============== 15335.9 LDB: =============== DONE WITH MIGRATION ================ 15335.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15336.3 LDB: Largest compute 2455 load 0.036969 is 12.3% of average load 0.301156 LDB: Average compute 0.011384 is 3.8% of average load 0.301156 LDB: TIME 15336.3 LOAD: AVG 0.301156 MAX 0.331229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15336.3 LOAD: AVG 0.301156 MAX 0.331229 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15336.3 LOAD: AVG 0.301156 MAX 0.31885 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15336.3 LDB: =============== DONE WITH MIGRATION ================ 15336.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42871000 376.604 -152.232 189.872 -152.232 510.535 -321.022 189.872 -321.022 1164.34 GPRESSURE: 42871000 458.651 16.3768 149.138 -219.306 524.769 -212.98 73.5546 -286.509 1142.64 PRESSAVG: 42871000 51.5486 -37.1195 8.67322 -37.1195 -3.07132 52.1129 8.67322 52.1129 8.86606 GPRESSAVG: 42871000 50.9972 -35.828 8.11938 -37.7492 -2.79331 52.7854 8.38827 48.7922 8.14204 TIMING: 42871000 CPU: 15334.9, 0.00897374/step Wall: 15334.9, 0.00897374/step, 17.7705 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42871000 1882.7910 10406.7501 6849.5098 73.1005 -67705.0285 -721.4786 0.0000 0.0000 22083.1112 -27131.2444 312.0676 -49214.3556 -26959.8750 310.1060 683.8264 708.6873 310231.7702 19.1145 18.7820 PRESSURE: 42871500 -66.8441 -39.1837 -440.632 -39.1837 -303.898 536.357 -440.632 536.357 71.8167 GPRESSURE: 42871500 -15.4554 12.699 -577.264 -139.157 -300.36 513.073 -240.784 614.049 75.111 PRESSAVG: 42871500 11.1742 -50.2586 -18.5762 -50.2586 25.9551 21.3017 -18.5762 21.3017 9.1548 GPRESSAVG: 42871500 14.377 -51.1435 -18.2828 -51.7444 26.8763 19.2791 -15.1468 24.4836 9.38259 TIMING: 42871500 CPU: 15339.3, 0.00888645/step Wall: 15339.3, 0.00888645/step, 17.5964 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42871500 1868.3473 10449.5093 6886.4907 75.1616 -67770.2969 -713.6533 0.0000 0.0000 22064.0420 -27140.3995 311.7981 -49204.4414 -26961.4428 311.3042 -99.6418 -80.2349 311029.6174 15.4280 16.8786 PRESSURE: 42872000 -611.216 -360.637 10.9807 -360.637 432.36 -374.269 10.9807 -374.269 -141.807 GPRESSURE: 42872000 -519.963 -257.57 5.7917 -199.351 343.022 -322.668 -89.2644 -314.372 -68.18 PRESSAVG: 42872000 -51.4761 -48.0957 47.2046 -48.0957 64.3125 5.93051 47.2046 5.93051 8.20584 GPRESSAVG: 42872000 -51.0112 -45.3466 48.2927 -47.788 63.6489 6.234 44.9164 4.28576 8.89687 TIMING: 42872000 CPU: 15343.8, 0.00890002/step Wall: 15343.8, 0.00890001/step, 17.622 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42872000 1906.0470 10384.4224 6889.1158 76.9838 -67765.8522 -736.5054 0.0000 0.0000 22039.6139 -27206.1746 311.4529 -49245.7885 -27031.2847 310.9635 -106.8873 -81.7070 310751.2766 7.0141 7.1782 PRESSURE: 42872500 374.697 -195.449 -46.6182 -195.449 130.981 -105.095 -46.6182 -105.095 544.643 GPRESSURE: 42872500 401.271 -77.7754 55.7655 -155.812 162.759 -233.272 -168.707 -7.89598 504.859 PRESSAVG: 42872500 -20.6934 -2.71945 20.0855 -2.71945 36.9582 -30.1294 20.0855 -30.1294 1.94862 GPRESSAVG: 42872500 -20.5792 -4.02063 19.5903 -3.65149 36.7822 -31.2703 19.4207 -32.0747 1.10708 TIMING: 42872500 CPU: 15348.2, 0.00895849/step Wall: 15348.2, 0.00895849/step, 17.7366 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42872500 1884.1861 10253.3066 6841.1129 83.1345 -67851.4983 -482.1498 0.0000 0.0000 21996.4551 -27275.4529 310.8430 -49271.9080 -27108.0056 310.8239 350.1068 356.2964 309179.8609 6.0712 5.7700 LDB: ============= START OF LOAD BALANCING ============== 15350.2 LDB: ============== END OF LOAD BALANCING =============== 15350.2 LDB: =============== DONE WITH MIGRATION ================ 15350.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15350.5 LDB: Largest compute 112 load 0.036766 is 12.2% of average load 0.302395 LDB: Average compute 0.011406 is 3.8% of average load 0.302395 LDB: TIME 15350.5 LOAD: AVG 0.302395 MAX 0.332291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15350.5 LOAD: AVG 0.302395 MAX 0.332291 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15350.5 LOAD: AVG 0.302395 MAX 0.319948 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15350.6 LDB: =============== DONE WITH MIGRATION ================ 15350.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42873000 320.411 -143.901 208.619 -143.901 -318.49 -94.3363 208.619 -94.3363 -165.081 GPRESSURE: 42873000 194.328 -127.7 203.137 -182.216 -288.369 -79.1275 363.31 -223.913 -26.6954 PRESSAVG: 42873000 -7.7923 35.9734 49.3649 35.9734 -4.72945 -47.0279 49.3649 -47.0279 13.0163 GPRESSAVG: 42873000 -7.66697 36.635 50.88 38.0857 -4.65466 -45.1223 49.689 -45.3342 12.0604 TIMING: 42873000 CPU: 15352.7, 0.00898769/step Wall: 15352.7, 0.00898768/step, 17.7931 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42873000 1852.6638 10320.3639 6882.1367 76.9078 -67725.4638 -652.1329 0.0000 0.0000 21955.0934 -27290.4312 310.2585 -49245.5246 -27111.0198 310.0598 -54.3867 -40.2454 311416.6394 0.1649 -0.0871 PRESSURE: 42873500 216.441 108.724 159.951 108.724 -134.225 98.4313 159.951 98.4313 -1000.26 GPRESSURE: 42873500 -78.3519 115.303 199.699 101.512 -215.061 71.8707 23.3877 242.22 -671.839 PRESSAVG: 42873500 -36.816 -33.4335 23.1224 -33.4335 32.4438 -43.1381 23.1224 -43.1381 -7.3872 GPRESSAVG: 42873500 -35.9341 -31.9397 24.0506 -32.731 33.3485 -39.6786 23.6652 -43.5689 -8.04303 TIMING: 42873500 CPU: 15357.2, 0.00891576/step Wall: 15357.2, 0.00891576/step, 17.6495 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42873500 1901.5468 10453.3481 6854.3220 77.6747 -67600.2356 -781.2770 0.0000 0.0000 21771.0999 -27323.5211 307.6584 -49094.6210 -27157.1692 310.3004 -306.0132 -321.7507 310070.0175 -3.9198 -3.5429 PRESSURE: 42874000 67.3863 -394.505 -55.6425 -394.505 73.1593 -391.551 -55.6425 -391.551 438.224 GPRESSURE: 42874000 73.9013 -361.571 33.5236 -340.47 139.538 -310.689 38.8329 -170.649 403.018 PRESSAVG: 42874000 -22.0908 21.5512 -27.9793 21.5512 50.4582 16.3837 -27.9793 16.3837 -24.2982 GPRESSAVG: 42874000 -21.8301 19.9483 -25.391 21.4711 52.4676 16.2851 -28.8659 16.1685 -23.7309 TIMING: 42874000 CPU: 15361.6, 0.00890235/step Wall: 15361.6, 0.00890235/step, 17.6217 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42874000 1899.3192 10349.0543 6793.2341 73.4915 -67621.7411 -765.1955 0.0000 0.0000 22078.6869 -27193.1507 312.0051 -49271.8376 -27022.8859 310.4249 192.9233 205.4859 311423.0144 1.3564 2.3022 LDB: ============= START OF LOAD BALANCING ============== 15364.5 LDB: ============== END OF LOAD BALANCING =============== 15364.5 LDB: =============== DONE WITH MIGRATION ================ 15364.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15364.8 LDB: Largest compute 2539 load 0.036233 is 12.0% of average load 0.301599 LDB: Average compute 0.011377 is 3.8% of average load 0.301599 LDB: TIME 15364.8 LOAD: AVG 0.301599 MAX 0.328204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15364.8 LOAD: AVG 0.301599 MAX 0.328204 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15364.8 LOAD: AVG 0.301599 MAX 0.31812 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15364.9 LDB: =============== DONE WITH MIGRATION ================ 15364.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42874500 -273.802 -747.286 47.1862 -747.286 -493.288 112.073 47.1862 112.073 983.168 GPRESSURE: 42874500 -83.7582 -491.802 2.5078 -483.495 -567.991 132.873 -60.1128 53.5365 946.128 PRESSAVG: 42874500 -37.0614 -38.6493 -11.8731 -38.6493 11.5289 -29.614 -11.8731 -29.614 0.571068 GPRESSAVG: 42874500 -35.8112 -36.9115 -11.7139 -38.8993 11.5499 -29.4996 -10.9234 -31.0655 0.0428872 TIMING: 42874500 CPU: 15366.1, 0.00897468/step Wall: 15366.1, 0.00897467/step, 17.7636 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42874500 1851.9905 10386.9093 6875.4084 94.2726 -67880.6499 -564.3871 0.0000 0.0000 22000.8605 -27235.5957 310.9053 -49236.4562 -27051.0323 309.9462 72.0260 98.1264 311086.0483 -8.3205 -8.0728 WRITING COORDINATES TO DCD FILE AT STEP 42875000 WRITING COORDINATES TO RESTART FILE AT STEP 42875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42875000 -109.085 -121.753 -133.613 -121.753 -55.0938 -374.189 -133.613 -374.189 -20.9715 GPRESSURE: 42875000 -100.556 8.76037 -106.998 -21.0328 -40.1046 -319.077 3.87515 -112.61 -8.82798 PRESSAVG: 42875000 0.637807 -38.163 34.3993 -38.163 17.9295 -28.2251 34.3993 -28.2251 23.441 GPRESSAVG: 42875000 0.794883 -36.046 36.0347 -37.9177 17.8905 -28.6676 34.3073 -25.4844 22.6462 TIMING: 42875000 CPU: 15370.6, 0.00899548/step Wall: 15370.6, 0.00899548/step, 17.8036 hours remaining, 3708.070312 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: 42875000 1855.8383 10403.4385 6843.8343 91.4535 -67754.4856 -729.4501 0.0000 0.0000 21848.2331 -27441.1381 308.7484 -49289.3711 -27281.7148 309.5880 -61.7167 -49.8295 311125.9873 14.0028 13.7772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42875000 PRESSURE: 42875500 -191.267 63.6246 -215.075 63.6246 298.382 -144.058 -215.075 -144.058 -57.881 GPRESSURE: 42875500 -187.669 -35.5032 -246.99 181.634 214.297 -205.465 -206.643 -233.045 72.3563 PRESSAVG: 42875500 -92.162 -37.6755 -15.2633 -37.6755 106.075 43.5215 -15.2633 43.5215 -11.7223 GPRESSAVG: 42875500 -90.775 -39.8353 -14.3372 -37.575 103.911 41.7707 -15.4775 43.8082 -10.7481 TIMING: 42875500 CPU: 15375.1, 0.00902041/step Wall: 15375.1, 0.00902041/step, 17.8516 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42875500 1896.8419 10389.9514 6846.0022 96.7898 -67689.0128 -658.8406 0.0000 0.0000 21777.7021 -27340.5660 307.7517 -49118.2681 -27178.9357 309.7593 16.4113 32.9949 309898.3437 0.7302 0.7959 LDB: ============= START OF LOAD BALANCING ============== 15378.9 LDB: ============== END OF LOAD BALANCING =============== 15378.9 LDB: =============== DONE WITH MIGRATION ================ 15378.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15379.2 LDB: Largest compute 2493 load 0.036941 is 12.3% of average load 0.301229 LDB: Average compute 0.011376 is 3.8% of average load 0.301229 LDB: TIME 15379.2 LOAD: AVG 0.301229 MAX 0.320698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15379.2 LOAD: AVG 0.301229 MAX 0.320698 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15379.2 LOAD: AVG 0.301229 MAX 0.319203 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15379.2 LDB: =============== DONE WITH MIGRATION ================ 15379.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42876000 -516.733 -45.5255 254.598 -45.5255 -30.7149 394.668 254.598 394.668 -527.231 GPRESSURE: 42876000 -424.887 -144.078 204.075 -14.5346 -74.3387 494.659 256.491 422.384 -557.376 PRESSAVG: 42876000 3.51779 -2.14766 -36.2775 -2.14766 18.8726 42.339 -36.2775 42.339 -20.1179 GPRESSAVG: 42876000 4.50861 -3.34047 -35.8304 -0.485274 18.7056 40.3662 -36.6826 42.6548 -20.7393 TIMING: 42876000 CPU: 15379.6, 0.00896697/step Wall: 15379.6, 0.00896697/step, 17.7446 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42876000 1912.2074 10394.1997 6848.0938 95.3274 -67808.6492 -552.1343 0.0000 0.0000 21918.1645 -27192.7907 309.7367 -49110.9552 -27023.9545 309.9029 -358.2264 -352.2005 310397.7167 0.7575 0.8250 PRESSURE: 42876500 -765.979 -166.744 230.62 -166.744 111.223 41.1217 230.62 41.1217 -620.495 GPRESSURE: 42876500 -565.477 -267.856 265.391 -31.8842 78.4921 56.3756 325.963 83.9641 -731.572 PRESSAVG: 42876500 29.0525 -57.7822 -0.150324 -57.7822 -61.8504 -48.7341 -0.150324 -48.7341 15.0428 GPRESSAVG: 42876500 30.709 -58.4939 -1.16849 -57.156 -60.5238 -49.9076 0.220652 -47.5479 13.6468 TIMING: 42876500 CPU: 15384.1, 0.00890597/step Wall: 15384.1, 0.00890597/step, 17.6227 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42876500 1857.7611 10322.2636 6801.4178 83.7831 -67818.6943 -582.8691 0.0000 0.0000 22142.8941 -27193.4435 312.9124 -49336.3377 -27015.3673 310.7322 -425.0835 -406.1854 310968.1513 -5.9184 -5.3893 PRESSURE: 42877000 827.954 72.4374 310.963 72.4374 -244.378 23.4026 310.963 23.4026 -295.963 GPRESSURE: 42877000 677.85 90.8123 152.911 127.933 -147.726 -31.7157 385.005 60.0104 -175.351 PRESSAVG: 42877000 51.6113 -42.0458 21.7398 -42.0458 7.64654 55.6492 21.7398 55.6492 26.0734 GPRESSAVG: 42877000 51.3893 -41.7178 20.4673 -41.5004 8.13722 56.3039 21.3994 56.3083 28.1839 TIMING: 42877000 CPU: 15388.5, 0.00892122/step Wall: 15388.5, 0.00892122/step, 17.6516 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42877000 1888.9512 10219.5375 6852.1833 76.5801 -67779.7965 -618.0363 0.0000 0.0000 22111.9791 -27248.6017 312.4755 -49360.5807 -27075.7661 309.6141 95.8708 118.2579 312405.3722 28.4438 29.2368 LDB: ============= START OF LOAD BALANCING ============== 15393.2 LDB: ============== END OF LOAD BALANCING =============== 15393.2 LDB: =============== DONE WITH MIGRATION ================ 15393.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15393.5 LDB: Largest compute 2547 load 0.036614 is 12.2% of average load 0.300966 LDB: Average compute 0.011340 is 3.8% of average load 0.300966 LDB: TIME 15393.5 LOAD: AVG 0.300966 MAX 0.324892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15393.5 LOAD: AVG 0.300966 MAX 0.324892 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15393.5 LOAD: AVG 0.300966 MAX 0.318936 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15393.5 LDB: =============== DONE WITH MIGRATION ================ 15393.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42877500 -355.093 -194.158 510.021 -194.158 -489.436 -228.365 510.021 -228.365 1045.49 GPRESSURE: 42877500 -367.419 -131.629 458.041 -115.85 -465.578 -201.457 480.847 -307.673 1043.59 PRESSAVG: 42877500 -14.282 39.8293 31.412 39.8293 -19.9714 7.7086 31.412 7.7086 10.797 GPRESSAVG: 42877500 -13.0242 40.3532 33.6295 41.6831 -20.0057 8.14269 32.0817 5.72321 10.2654 TIMING: 42877500 CPU: 15393, 0.00896671/step Wall: 15393, 0.00896671/step, 17.7404 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42877500 1877.8080 10291.9681 6830.3247 82.7956 -67870.9578 -440.0330 0.0000 0.0000 21874.1828 -27353.9116 309.1151 -49228.0944 -27185.0977 309.7664 66.9872 70.1992 310620.6938 -7.8188 -7.5882 PRESSURE: 42878000 -1.70899 118.722 162.766 118.722 317.686 -387.249 162.766 -387.249 -91.0234 GPRESSURE: 42878000 116.127 119.3 227.521 113.493 285.786 -490.6 170.521 -475.618 -125.455 PRESSAVG: 42878000 -81.3537 9.98643 19.6632 9.98643 64.0909 44.8074 19.6632 44.8074 1.93522 GPRESSAVG: 42878000 -81.0101 10.1684 20.411 10.8082 64.3092 43.0245 18.9709 43.8653 2.42066 TIMING: 42878000 CPU: 15397.5, 0.00887906/step Wall: 15397.5, 0.00887906/step, 17.5657 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42878000 1856.0312 10348.5439 6852.2062 87.6365 -67686.7039 -509.7948 0.0000 0.0000 21982.6013 -27069.4796 310.6472 -49052.0809 -26896.3034 310.4585 74.9845 92.1528 310358.2157 -5.1092 -4.7601 PRESSURE: 42878500 -248.02 -230.081 89.198 -230.081 72.0776 -15.8127 89.198 -15.8127 -714.842 GPRESSURE: 42878500 -181.218 -76.5856 178.234 -259.36 8.18225 -158.608 46.4602 46.6925 -678.467 PRESSAVG: 42878500 14.3563 -8.52951 -71.1735 -8.52951 -68.6169 -5.03792 -71.1735 -5.03792 16.6696 GPRESSAVG: 42878500 13.9435 -8.32386 -70.0483 -8.46329 -67.7141 -3.87274 -73.9663 -3.33996 18.0162 TIMING: 42878500 CPU: 15401.9, 0.00892795/step Wall: 15401.9, 0.00892795/step, 17.6612 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42878500 1947.6535 10492.7131 6861.7846 81.8694 -67730.3440 -562.9619 0.0000 0.0000 22163.0071 -26746.2781 313.1966 -48909.2852 -26582.4898 311.9539 -296.9282 -283.8340 312091.9125 -12.5303 -11.9181 LDB: ============= START OF LOAD BALANCING ============== 15407.4 LDB: ============== END OF LOAD BALANCING =============== 15407.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15407.4 LDB: ============= START OF LOAD BALANCING ============== 15407.8 LDB: Largest compute 2492 load 0.037786 is 12.5% of average load 0.301094 LDB: Average compute 0.011326 is 3.8% of average load 0.301094 LDB: TIME 15407.8 LOAD: AVG 0.301094 MAX 0.326199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15407.8 LOAD: AVG 0.301094 MAX 0.326199 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15407.8 LOAD: AVG 0.301094 MAX 0.31878 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15407.8 LDB: =============== DONE WITH MIGRATION ================ 15407.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42879000 509.39 -11.4546 -23.4224 -11.4546 767.878 -35.1876 -23.4224 -35.1876 531.654 GPRESSURE: 42879000 525.474 -83.6907 -20.3288 -20.3744 700.863 -46.7858 -44.6624 -81.1659 626.017 PRESSAVG: 42879000 -41.9348 28.4503 14.6918 28.4503 -43.954 -84.6331 14.6918 -84.6331 0.0422787 GPRESSAVG: 42879000 -41.6577 28.0445 12.4104 28.7558 -44.4918 -86.0231 15.2068 -84.2827 -2.24609 TIMING: 42879000 CPU: 15406.4, 0.00894688/step Wall: 15406.4, 0.00894688/step, 17.6974 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42879000 1857.2091 10501.4142 6856.8704 90.4528 -67726.7716 -509.1991 0.0000 0.0000 22107.7613 -26822.2629 312.4159 -48930.0242 -26648.6595 312.6375 602.9740 617.4512 311774.8076 -28.6155 -29.4652 PRESSURE: 42879500 262.55 261.644 -407.077 261.644 500.349 141.691 -407.077 141.691 39.68 GPRESSURE: 42879500 319.692 117.2 -455.373 288.869 448.473 227.267 -211.025 18.3359 -10.5222 PRESSAVG: 42879500 -1.79303 -9.45913 20.8395 -9.45913 -8.14971 -7.689 20.8395 -7.689 -15.3364 GPRESSAVG: 42879500 -0.633544 -8.5995 19.8204 -9.01588 -9.6529 -7.96124 22.0299 -6.30692 -13.577 TIMING: 42879500 CPU: 15410.8, 0.00890284/step Wall: 15410.8, 0.00890284/step, 17.6091 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42879500 1884.8693 10267.3583 6883.8786 83.8239 -67804.0984 -559.4863 0.0000 0.0000 21795.0479 -27448.6066 307.9968 -49243.6545 -27280.2485 311.6714 267.5264 252.5475 312750.1822 -8.4264 -7.9545 WRITING COORDINATES TO DCD FILE AT STEP 42880000 WRITING COORDINATES TO RESTART FILE AT STEP 42880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42880000 115.583 -118.523 14.0561 -118.523 -130.874 279.717 14.0561 279.717 249.26 GPRESSURE: 42880000 59.8207 14.9396 31.8416 57.694 -15.0225 332.778 -100.424 13.5068 212.87 PRESSAVG: 42880000 15.5946 -4.81127 -10.8697 -4.81127 -48.4898 15.4221 -10.8697 15.4221 -8.3621 GPRESSAVG: 42880000 14.1626 -7.14428 -10.9967 -3.2134 -47.7343 16.1785 -11.3324 15.06 -7.88214 TIMING: 42880000 CPU: 15415.3, 0.00888288/step Wall: 15415.3, 0.00888288/step, 17.5684 hours remaining, 3708.070312 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: 42880000 1885.7124 10285.7516 6883.6691 76.7166 -67745.9524 -567.3593 0.0000 0.0000 21972.3311 -27209.1309 310.5021 -49181.4620 -27040.8454 309.4282 77.9893 85.8895 311671.8944 -13.7524 -13.8180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42880000 PRESSURE: 42880500 208.919 33.5314 62.275 33.5314 293.079 -282.782 62.275 -282.782 -753.763 GPRESSURE: 42880500 208.992 155.271 101.353 -77.3455 228.743 -230.149 70.1697 -91.0764 -619.193 PRESSAVG: 42880500 18.9765 60.9111 14.5207 60.9111 34.0772 36.2218 14.5207 36.2218 10.3672 GPRESSAVG: 42880500 18.6758 59.0384 14.4794 60.6756 34.2725 36.1401 14.8781 37.4799 9.91255 TIMING: 42880500 CPU: 15419.7, 0.00887245/step Wall: 15419.7, 0.00887245/step, 17.5465 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42880500 1860.0038 10375.6214 6839.3471 83.8287 -67979.7286 -646.4609 0.0000 0.0000 21810.7957 -27656.5928 308.2194 -49467.3885 -27483.9824 309.2364 -83.9217 -60.4863 309887.9788 21.1403 20.9536 LDB: ============= START OF LOAD BALANCING ============== 15421.7 LDB: ============== END OF LOAD BALANCING =============== 15421.7 LDB: =============== DONE WITH MIGRATION ================ 15421.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15422 LDB: Largest compute 2505 load 0.036862 is 12.2% of average load 0.301176 LDB: Average compute 0.011383 is 3.8% of average load 0.301176 LDB: TIME 15422 LOAD: AVG 0.301176 MAX 0.3277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15422 LOAD: AVG 0.301176 MAX 0.3277 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15422 LOAD: AVG 0.301176 MAX 0.31901 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15422 LDB: =============== DONE WITH MIGRATION ================ 15422 Info: useSync: 1 useProxySync: 0 PRESSURE: 42881000 -0.48963 -7.20869 47.5002 -7.20869 -231.602 72.0491 47.5002 72.0491 -342.456 GPRESSURE: 42881000 -201.646 -15.1342 5.52272 -136.183 -141.653 40.0513 48.0798 305.648 -177.602 PRESSAVG: 42881000 86.4879 -6.85079 -58.5667 -6.85079 -39.4518 -15.4424 -58.5667 -15.4424 14.3414 GPRESSAVG: 42881000 85.8166 -8.18699 -58.3839 -6.85482 -39.0484 -15.729 -58.1566 -14.0745 13.3426 TIMING: 42881000 CPU: 15424.2, 0.00888792/step Wall: 15424.2, 0.00888792/step, 17.5759 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42881000 1900.6624 10342.2878 6922.7868 81.6059 -67698.6247 -618.2872 0.0000 0.0000 22081.8114 -26987.7575 312.0492 -49069.5689 -26817.1379 310.5639 -191.5157 -173.6338 311183.9783 20.4592 20.0369 PRESSURE: 42881500 -218.066 224.932 696.014 224.932 -243.002 238.437 696.014 238.437 324.999 GPRESSURE: 42881500 -68.9347 182.193 498.469 -99.1628 -251.408 202.674 600.527 155.551 183.978 PRESSAVG: 42881500 -20.3583 -24.7226 16.147 -24.7226 -9.81426 43.0107 16.147 43.0107 4.4543 GPRESSAVG: 42881500 -20.6139 -22.9169 14.0596 -25.4943 -9.98105 42.0659 15.8385 45.5261 5.594 TIMING: 42881500 CPU: 15428.6, 0.00885813/step Wall: 15428.6, 0.00885813/step, 17.5157 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42881500 1858.2713 10468.0881 6888.8972 77.2077 -67799.0987 -527.6529 0.0000 0.0000 21722.1541 -27312.1331 306.9667 -49034.2872 -27147.5827 310.1461 -45.3564 -45.4551 312349.0907 -8.5728 -8.3336 PRESSURE: 42882000 -273.151 516.536 130.861 516.536 101.532 -249.066 130.861 -249.066 180.855 GPRESSURE: 42882000 -389.05 480.385 104.264 370.531 342.06 -233.072 137.552 -92.3804 96.3264 PRESSAVG: 42882000 91.8703 55.7717 -19.8038 55.7717 -81.111 73.9108 -19.8038 73.9108 -15.1787 GPRESSAVG: 42882000 91.7335 55.7643 -17.9235 54.1488 -81.3358 74.41 -21.002 72.9592 -15.651 TIMING: 42882000 CPU: 15433, 0.00883692/step Wall: 15433, 0.00883692/step, 17.4726 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42882000 1906.7454 10372.7365 6830.5765 71.4007 -67849.5273 -444.2058 0.0000 0.0000 21832.7594 -27279.5146 308.5297 -49112.2740 -27106.4294 309.8625 3.0785 16.4452 311790.7569 -1.4731 -1.7511 LDB: ============= START OF LOAD BALANCING ============== 15435.8 LDB: ============== END OF LOAD BALANCING =============== 15435.8 LDB: =============== DONE WITH MIGRATION ================ 15435.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15436.2 LDB: Largest compute 2566 load 0.036777 is 12.2% of average load 0.300930 LDB: Average compute 0.011320 is 3.8% of average load 0.300930 LDB: TIME 15436.2 LOAD: AVG 0.30093 MAX 0.322584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15436.2 LOAD: AVG 0.30093 MAX 0.322584 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15436.2 LOAD: AVG 0.30093 MAX 0.31871 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15436.2 LDB: =============== DONE WITH MIGRATION ================ 15436.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42882500 -228.332 241.893 -199.528 241.893 -51.5466 -163.422 -199.528 -163.422 584.077 GPRESSURE: 42882500 -51.5337 247.198 -262.068 363.813 -185.507 -40.4088 -203.639 -240.051 602.668 PRESSAVG: 42882500 -4.81307 -7.4772 -41.8803 -7.4772 50.0747 31.1106 -41.8803 31.1106 -37.2487 GPRESSAVG: 42882500 -4.48159 -7.40512 -39.8045 -6.62005 50.1238 30.5102 -40.1253 29.3599 -38.8757 TIMING: 42882500 CPU: 15437.5, 0.0088979/step Wall: 15437.5, 0.0088979/step, 17.5919 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42882500 1851.2914 10389.5771 6862.4418 86.9304 -67798.2883 -553.5978 0.0000 0.0000 21929.6276 -27232.0179 309.8986 -49161.6455 -27059.3781 310.2408 101.3993 121.8756 311685.1290 2.6710 2.2555 PRESSURE: 42883000 146.938 -13.1579 371.745 -13.1579 303.754 63.2901 371.745 63.2901 -69.7148 GPRESSURE: 42883000 172.516 -55.4782 413.618 1.46566 320.915 -29.1094 333.421 -28.4452 -106.348 PRESSAVG: 42883000 73.573 16.6628 -25.8646 16.6628 -73.7837 14.2705 -25.8646 14.2705 16.1225 GPRESSAVG: 42883000 75.2291 15.5112 -26.3485 17.7589 -73.5237 14.2602 -25.8195 14.0435 16.3371 TIMING: 42883000 CPU: 15441.9, 0.00890225/step Wall: 15441.9, 0.00890226/step, 17.5993 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42883000 1848.4820 10385.7368 6901.0527 85.0151 -67748.5395 -524.4410 0.0000 0.0000 21869.2184 -27183.4756 309.0450 -49052.6940 -27011.6349 310.7278 126.9926 129.0278 311642.7320 5.3039 6.0142 PRESSURE: 42883500 655.477 50.6717 -189.343 50.6717 351.591 -102.854 -189.343 -102.854 -60.6261 GPRESSURE: 42883500 766.653 156.7 -185.988 262.892 432.577 -129.387 -339.568 -142.596 -119.556 PRESSAVG: 42883500 90.6269 16.9895 -30.9829 16.9895 -121.506 8.75792 -30.9829 8.75792 -0.346274 GPRESSAVG: 42883500 90.4948 17.3033 -32.3085 14.4825 -119.731 10.6581 -29.4778 8.32967 -2.19113 TIMING: 42883500 CPU: 15446.4, 0.00890668/step Wall: 15446.4, 0.00890668/step, 17.6068 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42883500 1932.1700 10303.7276 6817.8256 74.5330 -67901.4287 -442.5597 0.0000 0.0000 22086.1041 -27129.6280 312.1099 -49215.7321 -26959.4409 311.3718 315.4807 359.8912 310456.3085 -10.4086 -10.4757 LDB: ============= START OF LOAD BALANCING ============== 15450.1 LDB: ============== END OF LOAD BALANCING =============== 15450.1 LDB: =============== DONE WITH MIGRATION ================ 15450.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15450.4 LDB: Largest compute 2493 load 0.037782 is 12.6% of average load 0.300339 LDB: Average compute 0.011366 is 3.8% of average load 0.300339 LDB: TIME 15450.4 LOAD: AVG 0.300339 MAX 0.322116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15450.5 LOAD: AVG 0.300339 MAX 0.322116 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15450.5 LOAD: AVG 0.300339 MAX 0.318313 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15450.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15450.5 PRESSURE: 42884000 -518.404 166.034 -193.835 166.034 377.283 -229.515 -193.835 -229.515 -413.241 GPRESSURE: 42884000 -535.765 90.9636 -328.383 332.353 453.459 -279.017 -300.383 -210.245 -382.765 PRESSAVG: 42884000 78.4118 66.0053 -9.46184 66.0053 -72.9431 4.18072 -9.46184 4.18072 -0.431959 GPRESSAVG: 42884000 76.6926 66.1665 -8.32202 64.2795 -71.482 3.06122 -10.0105 4.40111 2.08461 TIMING: 42884000 CPU: 15450.8, 0.00891622/step Wall: 15450.8, 0.00891622/step, 17.6244 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42884000 1845.4230 10330.2165 6832.2140 91.5790 -67677.8127 -748.9764 0.0000 0.0000 21837.6710 -27489.6855 308.5992 -49327.3565 -27316.0955 309.7159 -184.7871 -155.0238 310821.5920 1.6789 2.4318 PRESSURE: 42884500 120.706 -62.4325 -142.331 -62.4325 -321.788 325.944 -142.331 325.944 -177.293 GPRESSURE: 42884500 16.0032 67.0518 -83.7493 -94.8143 -184.363 224.91 -195.864 453.209 -233.903 PRESSAVG: 42884500 -5.21475 33.7985 -28.7332 33.7985 -12.5564 12.7729 -28.7332 12.7729 30.3824 GPRESSAVG: 42884500 -4.03451 33.422 -27.8518 33.1284 -13.628 13.8925 -29.2913 12.1064 30.1129 TIMING: 42884500 CPU: 15455.3, 0.00895313/step Wall: 15455.3, 0.00895313/step, 17.6961 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42884500 1867.7166 10327.2519 6837.9478 75.6756 -67689.4586 -706.7610 0.0000 0.0000 21831.8587 -27455.7691 308.5170 -49287.6278 -27283.7915 308.7386 -126.1247 -134.0875 310663.3100 4.2038 4.1501 WRITING COORDINATES TO DCD FILE AT STEP 42885000 WRITING COORDINATES TO RESTART FILE AT STEP 42885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42885000 -276.474 209.9 -47.0817 209.9 -52.5065 223.821 -47.0817 223.821 -367.011 GPRESSURE: 42885000 -323.157 291.06 70.3882 -40.3839 -14.2586 63.6076 -30.4751 190.75 -363.866 PRESSAVG: 42885000 0.305504 -47.1518 -42.2182 -47.1518 -25.1155 37.2227 -42.2182 37.2227 -19.9799 GPRESSAVG: 42885000 1.29805 -46.3275 -41.2124 -47.8969 -27.3574 39.0896 -41.7564 35.3975 -19.3708 TIMING: 42885000 CPU: 15459.8, 0.00897741/step Wall: 15459.8, 0.00897741/step, 17.7429 hours remaining, 3708.070312 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: 42885000 1859.3494 10396.0706 6871.7950 91.2049 -67828.1609 -702.6980 0.0000 0.0000 22160.7476 -27151.6913 313.1647 -49312.4389 -26973.0384 310.5012 -231.9971 -233.7605 311940.2007 -14.9300 -15.1434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42885000 LDB: ============= START OF LOAD BALANCING ============== 15464.4 LDB: ============== END OF LOAD BALANCING =============== 15464.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15464.4 LDB: ============= START OF LOAD BALANCING ============== 15464.8 LDB: Largest compute 2566 load 0.039208 is 13.0% of average load 0.300855 LDB: Average compute 0.011338 is 3.8% of average load 0.300855 LDB: TIME 15464.8 LOAD: AVG 0.300855 MAX 0.329474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15464.8 LOAD: AVG 0.300855 MAX 0.329474 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15464.8 LOAD: AVG 0.300855 MAX 0.318518 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15464.8 LDB: =============== DONE WITH MIGRATION ================ 15464.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42885500 -56.5052 -18.8388 27.4354 -18.8388 303.676 138.414 27.4354 138.414 763.759 GPRESSURE: 42885500 133.312 -25.5126 15.8836 60.5348 312.101 -19.4008 171.08 93.8602 671.204 PRESSAVG: 42885500 62.6979 15.2181 -16.1851 15.2181 -74.0465 48.3725 -16.1851 48.3725 -0.209896 GPRESSAVG: 42885500 62.4757 13.2818 -16.3614 15.9238 -74.0308 47.1032 -13.3412 48.4553 -0.506125 TIMING: 42885500 CPU: 15464.3, 0.00899616/step Wall: 15464.3, 0.00899616/step, 17.7787 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42885500 1895.3107 10390.8953 6884.4947 87.0051 -67844.0214 -509.7586 0.0000 0.0000 21878.6781 -27217.3961 309.1786 -49096.0742 -27042.7776 310.7948 336.9767 372.2056 311432.3116 -3.8528 -4.0204 PRESSURE: 42886000 197.388 401.446 429.728 401.446 127.891 492.173 429.728 492.173 483.88 GPRESSURE: 42886000 337.48 189.219 153.963 552.684 77.7903 342.074 341.096 269.376 433.391 PRESSAVG: 42886000 -12.7712 77.4211 52.6892 77.4211 -9.44951 -47.0133 52.6892 -47.0133 -4.64521 GPRESSAVG: 42886000 -10.5808 76.8024 52.8494 77.9715 -10.5542 -47.3973 51.8213 -45.5493 -5.85626 TIMING: 42886000 CPU: 15468.7, 0.00890465/step Wall: 15468.7, 0.00890465/step, 17.5966 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42886000 1847.9143 10361.1650 6831.7338 78.4185 -67698.1949 -642.0534 0.0000 0.0000 21981.5469 -27239.4699 310.6323 -49221.0168 -27079.2128 310.9346 269.7199 282.8871 311363.8767 -8.9553 -8.9971 PRESSURE: 42886500 -253.852 59.2605 79.6501 59.2605 -110.582 154.313 79.6501 154.313 47.3932 GPRESSURE: 42886500 -199.397 -8.74625 309.802 -102.345 -76.4993 133.35 -64.7771 87.8411 20.7285 PRESSAVG: 42886500 22.4668 13.3632 54.3118 13.3632 -33.9542 27.714 54.3118 27.714 -10.625 GPRESSAVG: 42886500 21.7115 14.3747 55.0342 13.0126 -33.3252 28.4593 53.7442 27.1989 -9.37944 TIMING: 42886500 CPU: 15473.2, 0.0089219/step Wall: 15473.2, 0.0089219/step, 17.6294 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42886500 1862.4236 10346.0290 6882.4828 81.5438 -67980.5080 -526.3055 0.0000 0.0000 22026.2491 -27308.0852 311.2640 -49334.3343 -27130.2532 309.6520 -105.6802 -85.0558 311233.2353 -7.3708 -6.9977 LDB: ============= START OF LOAD BALANCING ============== 15478.7 LDB: ============== END OF LOAD BALANCING =============== 15478.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15478.7 LDB: ============= START OF LOAD BALANCING ============== 15479.1 LDB: Largest compute 110 load 0.038686 is 12.8% of average load 0.301851 LDB: Average compute 0.011348 is 3.8% of average load 0.301851 LDB: TIME 15479.1 LOAD: AVG 0.301851 MAX 0.33002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15479.1 LOAD: AVG 0.301851 MAX 0.33002 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15479.1 LOAD: AVG 0.301851 MAX 0.319459 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15479.1 LDB: =============== DONE WITH MIGRATION ================ 15479.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42887000 -761.023 -150.87 113.713 -150.87 -227.49 -199.704 113.713 -199.704 -126.752 GPRESSURE: 42887000 -499.73 -101.588 77.5277 -8.80374 -214.201 -173.763 206.811 -31.7659 -290.445 PRESSAVG: 42887000 -47.2987 -24.7797 55.1642 -24.7797 -0.127455 -28.082 55.1642 -28.082 18.9195 GPRESSAVG: 42887000 -47.3351 -23.4641 55.1849 -24.0724 0.244943 -26.6384 53.9396 -29.0627 18.4119 TIMING: 42887000 CPU: 15477.7, 0.00891184/step Wall: 15477.7, 0.00891184/step, 17.6083 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42887000 1848.0986 10425.1598 6953.1806 84.3474 -67832.5150 -699.3433 0.0000 0.0000 21815.3979 -27405.6739 308.2844 -49221.0719 -27228.8582 310.0212 -371.7548 -334.7918 312116.2341 -9.5022 -9.5594 PRESSURE: 42887500 -416.912 63.0174 -41.5854 63.0174 -400.143 -62.6093 -41.5854 -62.6093 -248.407 GPRESSURE: 42887500 -504.635 64.2236 135.374 164.664 -278.85 40.4316 -289.531 -57.4095 -237.724 PRESSAVG: 42887500 40.7442 -57.0476 26.9611 -57.0476 -56.2632 -20.9093 26.9611 -20.9093 -6.65737 GPRESSAVG: 42887500 41.7592 -57.4822 25.7703 -56.1679 -55.0661 -21.5842 26.6523 -21.0315 -6.34132 TIMING: 42887500 CPU: 15482.1, 0.00894106/step Wall: 15482.1, 0.00894106/step, 17.6648 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42887500 1906.7220 10419.0434 6835.8093 82.4649 -67744.9279 -665.0954 0.0000 0.0000 22145.2583 -27020.7256 312.9458 -49165.9838 -26851.6575 310.7820 -355.1540 -340.4031 311136.6098 -7.3921 -6.5494 PRESSURE: 42888000 43.162 -72.2715 -273.543 -72.2715 128.684 -74.8301 -273.543 -74.8301 -1065.99 GPRESSURE: 42888000 93.9845 20.3431 -244.919 98.1214 81.1741 50.553 -357.295 -139.492 -997.807 PRESSAVG: 42888000 64.8903 -43.4612 -16.1687 -43.4612 -60.4496 -26.7342 -16.1687 -26.7342 1.49179 GPRESSAVG: 42888000 65.1538 -43.8274 -16.8156 -45.3198 -61.4931 -24.6745 -15.1878 -26.8319 0.447513 TIMING: 42888000 CPU: 15486.6, 0.00893305/step Wall: 15486.6, 0.00893305/step, 17.6477 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42888000 1847.1263 10388.3242 6916.3847 82.7969 -67839.9228 -673.3040 0.0000 0.0000 21885.7681 -27392.8265 309.2788 -49278.5946 -27219.8745 309.9671 -298.0468 -274.2162 310845.2981 1.9775 1.3694 PRESSURE: 42888500 480.671 -211.119 41.0788 -211.119 49.9902 216.252 41.0788 216.252 -107.955 GPRESSURE: 42888500 445.858 -45.9572 63.6571 -207.23 84.6422 233.744 -35.0054 107.973 -25.6753 PRESSAVG: 42888500 -11.0658 -58.5778 54.1858 -58.5778 -12.3173 -15.838 54.1858 -15.838 1.63707 GPRESSAVG: 42888500 -11.592 -61.1401 53.533 -57.0197 -11.8094 -17.2969 54.518 -15.6752 0.943087 TIMING: 42888500 CPU: 15491, 0.00890041/step Wall: 15491, 0.00890041/step, 17.582 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42888500 1897.1856 10362.5673 6913.1470 80.5571 -68004.4653 -668.9261 0.0000 0.0000 21934.4391 -27485.4953 309.9666 -49419.9344 -27320.1207 309.3220 140.9018 168.2750 309607.5010 -7.2487 -7.4861 LDB: ============= START OF LOAD BALANCING ============== 15493 LDB: ============== END OF LOAD BALANCING =============== 15493 LDB: =============== DONE WITH MIGRATION ================ 15493 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15493.3 LDB: Largest compute 2500 load 0.037297 is 12.4% of average load 0.301602 LDB: Average compute 0.011400 is 3.8% of average load 0.301602 LDB: TIME 15493.3 LOAD: AVG 0.301602 MAX 0.32259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15493.4 LOAD: AVG 0.301602 MAX 0.32259 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15493.4 LOAD: AVG 0.301602 MAX 0.318765 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15493.4 LDB: =============== DONE WITH MIGRATION ================ 15493.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42889000 88.7068 -121.311 -455.776 -121.311 720.063 22.0209 -455.776 22.0209 75.8711 GPRESSURE: 42889000 166.239 3.63679 -540.796 -205.086 706.733 22.7288 -321.652 -28.5697 66.6846 PRESSAVG: 42889000 55.2894 -41.7725 -12.2446 -41.7725 -63.1708 -5.50605 -12.2446 -5.50605 5.21872 GPRESSAVG: 42889000 56.0219 -42.3654 -11.4202 -42.7877 -62.9251 -8.18853 -12.3829 -6.84227 6.57666 TIMING: 42889000 CPU: 15495.5, 0.00893449/step Wall: 15495.5, 0.00893449/step, 17.6481 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42889000 1872.4957 10287.3702 6866.8636 92.0218 -67952.8470 -554.3620 0.0000 0.0000 22010.9228 -27377.5348 311.0475 -49388.4576 -27208.7571 310.1744 294.8803 313.2188 309638.9386 -0.8876 -0.1088 PRESSURE: 42889500 20.3278 -277.606 -3.71099 -277.606 165.831 130.457 -3.71099 130.457 -148.521 GPRESSURE: 42889500 108.294 -202.838 3.75813 -83.2754 120.854 137.597 17.9798 33.7707 -143.773 PRESSAVG: 42889500 6.96543 -13.3441 -14.8459 -13.3441 1.55657 -28.871 -14.8459 -28.871 -3.05129 GPRESSAVG: 42889500 7.86675 -12.1278 -16.3259 -13.0278 2.92024 -26.6925 -13.3767 -27.8986 -3.58267 TIMING: 42889500 CPU: 15499.9, 0.00887128/step Wall: 15499.9, 0.00887128/step, 17.522 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42889500 1915.2614 10311.0138 6864.6963 72.0342 -67731.5016 -651.3713 0.0000 0.0000 21819.8476 -27400.0196 308.3473 -49219.8672 -27235.0749 309.9990 12.5458 28.4581 310614.5733 1.8236 2.4014 WRITING COORDINATES TO DCD FILE AT STEP 42890000 WRITING COORDINATES TO RESTART FILE AT STEP 42890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42890000 587.945 4.94704 89.1926 4.94704 -109.689 204.466 89.1926 204.466 -74.8865 GPRESSURE: 42890000 492.379 44.2805 42.1265 185.438 -11.9 139.374 98.4031 208.133 -26.203 PRESSAVG: 42890000 -47.9579 42.1283 47.9648 42.1283 22.4441 -29.1117 47.9648 -29.1117 -10.0368 GPRESSAVG: 42890000 -49.8092 42.2624 47.4377 39.5744 22.6975 -30.2924 48.5272 -29.1664 -10.4453 TIMING: 42890000 CPU: 15504.4, 0.0089563/step Wall: 15504.4, 0.0089563/step, 17.6887 hours remaining, 3708.070312 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: 42890000 1885.6718 10279.7449 6892.6133 90.0041 -67911.0495 -455.5336 0.0000 0.0000 21937.7393 -27280.8097 310.0133 -49218.5490 -27107.1621 309.7776 134.4565 151.4252 310261.6480 -11.8502 -12.5190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42890000 LDB: ============= START OF LOAD BALANCING ============== 15507.3 LDB: ============== END OF LOAD BALANCING =============== 15507.3 LDB: =============== DONE WITH MIGRATION ================ 15507.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15507.6 LDB: Largest compute 2521 load 0.038442 is 12.8% of average load 0.301142 LDB: Average compute 0.011369 is 3.8% of average load 0.301142 LDB: TIME 15507.6 LOAD: AVG 0.301142 MAX 0.32212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15507.6 LOAD: AVG 0.301142 MAX 0.32212 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15507.6 LOAD: AVG 0.301142 MAX 0.318117 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15507.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15507.6 PRESSURE: 42890500 17.0123 147.857 223.15 147.857 -440.36 159.011 223.15 159.011 73.4969 GPRESSURE: 42890500 47.527 122.132 384.397 -43.5709 -350.181 191.466 81.6844 195.021 61.7032 PRESSAVG: 42890500 0.209523 -21.1662 18.7026 -21.1662 -39.79 -32.092 18.7026 -32.092 15.1214 GPRESSAVG: 42890500 2.68758 -22.5908 18.8318 -18.6852 -39.0924 -31.3151 19.8677 -31.0819 14.1307 TIMING: 42890500 CPU: 15508.9, 0.00893781/step Wall: 15508.9, 0.00893781/step, 17.6509 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42890500 1813.1809 10198.7514 6816.3263 82.5878 -67811.3030 -564.8333 0.0000 0.0000 22031.5690 -27433.7209 311.3392 -49465.2900 -27258.1858 309.2322 -116.6168 -80.3169 311230.8872 -8.1530 -7.4247 PRESSURE: 42891000 179.768 86.359 -68.7011 86.359 -675.903 -197.003 -68.7011 -197.003 -480.68 GPRESSURE: 42891000 212.695 26.7319 -191.084 218.747 -577.304 -365.751 -130.667 -147.416 -522.635 PRESSAVG: 42891000 77.1419 -7.30579 10.5828 -7.30579 -20.2033 -25.412 10.5828 -25.412 -1.07218 GPRESSAVG: 42891000 75.2383 -5.64946 10.4353 -4.77538 -19.5975 -27.7426 9.34647 -22.469 -0.73139 TIMING: 42891000 CPU: 15513.3, 0.00889747/step Wall: 15513.3, 0.00889747/step, 17.57 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42891000 1902.9791 10249.8146 6841.6512 78.2984 -68095.6685 -640.0287 0.0000 0.0000 22113.7362 -27549.2178 312.5004 -49662.9540 -27379.6978 309.1813 -325.6048 -295.7480 310521.3218 18.6221 18.3031 PRESSURE: 42891500 405.393 -187.445 -186.704 -187.445 -800.449 540.834 -186.704 540.834 -124.009 GPRESSURE: 42891500 385.896 27.6364 -45.5532 -316.489 -680.583 671.075 -69.5256 309.108 -125.152 PRESSAVG: 42891500 125.742 -28.8598 -7.81797 -28.8598 -125.978 -23.8289 -7.81797 -23.8289 -20.2166 GPRESSAVG: 42891500 126.921 -31.7136 -7.83956 -29.2788 -126.819 -21.5392 -6.94834 -24.0937 -19.5492 TIMING: 42891500 CPU: 15517.8, 0.00895926/step Wall: 15517.8, 0.00895926/step, 17.6908 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42891500 1847.3985 10380.4849 6832.1641 78.9200 -67924.3081 -603.9765 0.0000 0.0000 21982.5045 -27406.8127 310.6459 -49389.3171 -27235.4823 309.9926 -173.0216 -139.9465 310455.6739 -6.8175 -6.4823 LDB: ============= START OF LOAD BALANCING ============== 15521.5 LDB: ============== END OF LOAD BALANCING =============== 15521.5 LDB: =============== DONE WITH MIGRATION ================ 15521.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15521.9 LDB: Largest compute 2500 load 0.039000 is 13.0% of average load 0.299828 LDB: Average compute 0.011351 is 3.8% of average load 0.299828 LDB: TIME 15521.9 LOAD: AVG 0.299828 MAX 0.321997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15521.9 LOAD: AVG 0.299828 MAX 0.321997 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15521.9 LOAD: AVG 0.299828 MAX 0.317669 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15521.9 LDB: =============== DONE WITH MIGRATION ================ 15521.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42892000 244.772 -281.916 133.319 -281.916 -182.911 271.155 133.319 271.155 162.058 GPRESSURE: 42892000 346.319 -163.465 146.811 -298.86 -177.695 431.976 -52.2322 104.271 132.57 PRESSAVG: 42892000 45.7622 29.1809 26.4022 29.1809 -47.2444 18.9319 26.4022 18.9319 -26.7329 GPRESSAVG: 42892000 46.967 29.1935 27.5404 26.9751 -49.3344 17.3966 25.9921 21.3085 -25.4095 TIMING: 42892000 CPU: 15522.3, 0.00895244/step Wall: 15522.3, 0.00895245/step, 17.6761 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42892000 1880.1254 10314.9037 6845.9456 85.8934 -67805.5011 -569.9870 0.0000 0.0000 21895.9959 -27352.6241 309.4234 -49248.6200 -27174.8809 309.6611 74.6395 100.3981 311568.2548 -9.4050 -9.2590 PRESSURE: 42892500 -408.68 -61.5422 -316.345 -61.5422 -145.486 256.676 -316.345 256.676 41.7405 GPRESSURE: 42892500 -115.04 -79.7173 -295.551 -218.564 -301.959 186.151 -457.314 134.766 24.5033 PRESSAVG: 42892500 20.8878 -104.433 82.1566 -104.433 -16.632 -47.2644 82.1566 -47.2644 19.7311 GPRESSAVG: 42892500 20.1014 -104.443 82.5995 -102.963 -16.6334 -47.1612 80.2248 -48.0424 19.3327 TIMING: 42892500 CPU: 15526.8, 0.00892626/step Wall: 15526.8, 0.00892626/step, 17.6232 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42892500 1856.0663 10290.6269 6835.0335 84.7602 -67697.7078 -783.4256 0.0000 0.0000 22050.4164 -27364.2302 311.6056 -49414.6465 -27187.4371 310.0941 -170.8084 -130.8320 310394.2304 7.9956 7.6002 PRESSURE: 42893000 -482.959 10.548 51.6373 10.548 -396.413 183.613 51.6373 183.613 48.0016 GPRESSURE: 42893000 -371.327 22.6082 185.753 -0.589351 -501.118 269.886 139.393 133.902 91.4431 PRESSAVG: 42893000 -31.6073 10.1703 39.2304 10.1703 -22.911 -46.7732 39.2304 -46.7732 15.4869 GPRESSAVG: 42893000 -33.0952 9.88647 38.5681 11.6346 -23.4814 -48.6158 38.0041 -46.8971 17.247 TIMING: 42893000 CPU: 15531.3, 0.00900608/step Wall: 15531.3, 0.00900608/step, 17.7795 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42893000 1830.3014 10352.7164 6874.2063 97.6704 -67629.6782 -757.3553 0.0000 0.0000 21817.0152 -27415.1237 308.3073 -49232.1390 -27244.9081 309.0537 -277.1236 -260.3337 311409.6121 -13.0105 -13.1099 LDB: ============= START OF LOAD BALANCING ============== 15535.9 LDB: ============== END OF LOAD BALANCING =============== 15535.9 LDB: =============== DONE WITH MIGRATION ================ 15535.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15536.2 LDB: Largest compute 93 load 0.039883 is 13.3% of average load 0.300071 LDB: Average compute 0.011335 is 3.8% of average load 0.300071 LDB: TIME 15536.2 LOAD: AVG 0.300071 MAX 0.326169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15536.3 LOAD: AVG 0.300071 MAX 0.326169 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15536.3 LOAD: AVG 0.300071 MAX 0.317845 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15536.3 LDB: =============== DONE WITH MIGRATION ================ 15536.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42893500 -166.478 -300.929 -49.9484 -300.929 39.8739 -124.461 -49.9484 -124.461 179.557 GPRESSURE: 42893500 -75.9261 -221.278 -9.17113 -95.8737 182.673 -226.893 118.596 -151.388 -15.4995 PRESSAVG: 42893500 -37.2977 -56.3737 30.0626 -56.3737 -3.79616 -4.62084 30.0626 -4.62084 -2.16447 GPRESSAVG: 42893500 -37.2923 -54.7884 30.7385 -57.2214 -3.66709 -4.48145 28.4109 -5.74707 -2.4798 TIMING: 42893500 CPU: 15535.8, 0.00897075/step Wall: 15535.8, 0.00897075/step, 17.7085 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42893500 1859.4643 10336.4705 6831.1540 85.3865 -67821.7035 -587.7174 0.0000 0.0000 21990.5920 -27306.3535 310.7602 -49296.9455 -27130.6084 309.6296 17.6508 30.4159 311085.0530 -14.4194 -14.4797 PRESSURE: 42894000 473.946 40.4531 115.38 40.4531 -400.402 49.5398 115.38 49.5398 -206.567 GPRESSURE: 42894000 369.285 103.125 146.867 -88.0928 -192.204 155.848 124.941 190.719 -208.226 PRESSAVG: 42894000 25.4015 -5.36122 66.9988 -5.36122 -36.4535 34.4939 66.9988 34.4939 8.08045 GPRESSAVG: 42894000 25.0213 -6.06708 65.8275 -3.87333 -34.1164 35.0809 68.5392 35.9311 6.58693 TIMING: 42894000 CPU: 15540.2, 0.00894461/step Wall: 15540.2, 0.00894461/step, 17.6557 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42894000 1858.5529 10465.6811 6873.7298 80.9036 -67870.2097 -427.6382 0.0000 0.0000 21827.1161 -27191.8645 308.4500 -49018.9806 -27028.2118 310.6510 -44.3410 -10.3815 312075.4941 -0.9905 -0.8361 PRESSURE: 42894500 -187.268 -163.468 -78.2252 -163.468 -120.801 -108.561 -78.2252 -108.561 -195.855 GPRESSURE: 42894500 -217.578 -264.348 -265.235 -163.34 67.7495 167.853 -75.5792 -298.832 -286.475 PRESSAVG: 42894500 19.0391 -2.20261 -11.8886 -2.20261 3.5663 107.577 -11.8886 107.577 26.5189 GPRESSAVG: 42894500 17.7174 -2.39312 -13.4581 -2.80122 3.2147 108.288 -9.91957 108.102 26.9142 TIMING: 42894500 CPU: 15544.7, 0.0089079/step Wall: 15544.7, 0.0089079/step, 17.582 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42894500 1903.1055 10275.9140 6900.5916 74.1794 -67885.2075 -555.9649 0.0000 0.0000 21871.9090 -27415.4729 309.0830 -49287.3820 -27254.8882 310.0153 -167.9745 -145.4343 311297.6115 16.3748 15.9488 LDB: ============= START OF LOAD BALANCING ============== 15550.2 LDB: ============== END OF LOAD BALANCING =============== 15550.2 LDB: =============== DONE WITH MIGRATION ================ 15550.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15550.6 LDB: Largest compute 2501 load 0.036733 is 12.2% of average load 0.300306 LDB: Average compute 0.011360 is 3.8% of average load 0.300306 LDB: TIME 15550.6 LOAD: AVG 0.300306 MAX 0.333813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15550.6 LOAD: AVG 0.300306 MAX 0.333813 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15550.6 LOAD: AVG 0.300306 MAX 0.317542 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15550.6 LDB: =============== DONE WITH MIGRATION ================ 15550.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42895000 WRITING COORDINATES TO RESTART FILE AT STEP 42895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42895000 -467.053 -353.871 50.4857 -353.871 193.096 189.407 50.4857 189.407 -773.35 GPRESSURE: 42895000 -286.587 -235.25 -88.7334 -370.791 62.5257 179.42 -36.2511 143.88 -797.582 PRESSAVG: 42895000 -12.6264 2.6454 13.7547 2.6454 12.6084 16.7936 13.7547 16.7936 40.5989 GPRESSAVG: 42895000 -13.3968 3.93793 13.5948 3.88991 13.2358 17.2378 11.3487 18.199 40.0409 TIMING: 42895000 CPU: 15549.2, 0.00899356/step Wall: 15549.2, 0.00899356/step, 17.7498 hours remaining, 3708.070312 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: 42895000 1892.8162 10266.8371 6868.6687 85.0259 -67913.8001 -634.6599 0.0000 0.0000 22080.5418 -27354.5703 312.0313 -49435.1121 -27173.6939 309.6687 -349.1024 -340.5478 310538.5257 13.5270 13.2933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42895000 PRESSURE: 42895500 -346.471 -27.8824 -193.046 -27.8824 -150.021 -56.5215 -193.046 -56.5215 -409.299 GPRESSURE: 42895500 -201.399 -52.8095 -251.942 -76.6146 -306.104 -215.681 -342.307 -24.7175 -368.381 PRESSAVG: 42895500 -15.7938 29.8889 23.226 29.8889 21.7558 12.4429 23.226 12.4429 -35.1846 GPRESSAVG: 42895500 -14.551 33.295 23.5847 25.182 19.8519 10.571 22.3222 12.4928 -36.0386 TIMING: 42895500 CPU: 15553.6, 0.00893012/step Wall: 15553.6, 0.00893012/step, 17.6234 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42895500 1872.1120 10289.6167 6877.0467 80.1921 -67584.8725 -697.0106 0.0000 0.0000 21853.7649 -27309.1507 308.8266 -49162.9156 -27142.0338 309.3754 -301.9305 -291.9612 311637.4509 -9.7408 -10.2459 PRESSURE: 42896000 -189.341 -135.857 -244.698 -135.857 -308.126 -156.376 -244.698 -156.376 246.962 GPRESSURE: 42896000 -161.182 -44.6095 -383.666 55.4546 -190.574 -142.157 -120.94 -174.331 191.129 PRESSAVG: 42896000 -2.05825 -13.6454 -7.15752 -13.6454 40.9839 -38.1011 -7.15752 -38.1011 43.866 GPRESSAVG: 42896000 -1.78393 -14.4091 -7.86354 -13.2974 40.0718 -37.1542 -4.58067 -39.1652 44.0767 TIMING: 42896000 CPU: 15558.1, 0.00890525/step Wall: 15558.1, 0.00890525/step, 17.573 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42896000 1854.6188 10276.2989 6878.8677 78.2634 -67900.2082 -492.6974 0.0000 0.0000 21744.7541 -27560.1027 307.2861 -49304.8568 -27384.7227 309.9779 -83.5017 -53.5425 310041.5048 27.5972 27.4549 PRESSURE: 42896500 -11.1535 -145.497 207.434 -145.497 275.834 87.2523 207.434 87.2523 363.073 GPRESSURE: 42896500 -72.8971 -360.534 157.14 -98.16 340.533 18.1265 181.872 -38.1451 421.332 PRESSAVG: 42896500 44.7991 31.2937 57.3656 31.2937 -27.2618 -15.3695 57.3656 -15.3695 13.4046 GPRESSAVG: 42896500 45.1215 29.0136 56.9692 31.3561 -27.2716 -15.2459 55.3261 -13.8067 14.4794 TIMING: 42896500 CPU: 15562.5, 0.00888135/step Wall: 15562.5, 0.00888135/step, 17.5246 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42896500 1808.2110 10365.3737 6884.2184 85.5922 -67678.0231 -728.7519 0.0000 0.0000 21910.4748 -27352.9048 309.6280 -49263.3796 -27181.9469 309.0585 209.2509 229.6559 309627.1895 10.3140 10.7765 LDB: ============= START OF LOAD BALANCING ============== 15564.5 LDB: ============== END OF LOAD BALANCING =============== 15564.5 LDB: =============== DONE WITH MIGRATION ================ 15564.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15564.8 LDB: Largest compute 2529 load 0.037328 is 12.3% of average load 0.302342 LDB: Average compute 0.011386 is 3.8% of average load 0.302342 LDB: TIME 15564.8 LOAD: AVG 0.302342 MAX 0.325624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15564.9 LOAD: AVG 0.302342 MAX 0.325624 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15564.9 LOAD: AVG 0.302342 MAX 0.320314 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15564.9 LDB: =============== DONE WITH MIGRATION ================ 15564.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42897000 -80.9375 -385.318 -575.741 -385.318 -174.993 -194.588 -575.741 -194.588 179.318 GPRESSURE: 42897000 -219.821 -270.008 -512.857 -339.725 -7.78422 -32.4471 -486.667 -138.883 229.846 PRESSAVG: 42897000 -27.8195 18.2216 -13.3619 18.2216 13.0184 49.6006 -13.3619 49.6006 11.1336 GPRESSAVG: 42897000 -27.4031 21.4098 -12.4669 16.2099 11.0498 49.7366 -12.2197 49.3622 10.9505 TIMING: 42897000 CPU: 15567, 0.00894721/step Wall: 15567, 0.00894721/step, 17.6533 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42897000 1872.7997 10407.8584 6847.4829 82.9420 -67878.1570 -563.8034 0.0000 0.0000 21891.4237 -27339.4537 309.3588 -49230.8774 -27155.7649 310.1012 -25.5377 0.7469 311472.8217 -1.2225 -1.8009 PRESSURE: 42897500 -48.6271 158.205 -231.013 158.205 20.986 -279.567 -231.013 -279.567 -363.386 GPRESSURE: 42897500 48.4682 8.16132 -79.6942 126.892 73.0307 -372.299 -390.61 -231.318 -391.453 PRESSAVG: 42897500 36.792 -29.151 40.6029 -29.151 -76.865 64.9533 40.6029 64.9533 -2.02563 GPRESSAVG: 42897500 36.0651 -31.2489 40.7888 -27.7034 -78.0407 65.0889 40.2623 64.4742 -0.857093 TIMING: 42897500 CPU: 15571.5, 0.00891827/step Wall: 15571.5, 0.00891827/step, 17.595 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42897500 1871.7838 10401.0452 6951.8731 86.1391 -67505.1725 -657.7810 0.0000 0.0000 21811.0760 -27041.0363 308.2233 -48852.1124 -26868.2913 309.2482 -130.3422 -89.9847 312118.6346 -14.0329 -14.2776 PRESSURE: 42898000 -181.332 215.994 28.039 215.994 -442.181 397.63 28.039 397.63 204.807 GPRESSURE: 42898000 -163.366 126.362 46.1842 167.188 -375.073 427.877 64.2295 -49.1074 186.543 PRESSAVG: 42898000 14.2228 -27.2615 -4.40531 -27.2615 -50.8846 16.659 -4.40531 16.659 -2.23538 GPRESSAVG: 42898000 12.905 -26.8953 -4.76142 -28.6918 -52.1238 16.9221 -5.14368 15.6689 -3.16162 TIMING: 42898000 CPU: 15575.9, 0.00891553/step Wall: 15575.9, 0.00891553/step, 17.5884 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42898000 1864.6573 10602.3863 6875.3994 84.1609 -67652.2522 -465.2843 0.0000 0.0000 21815.9166 -26875.0160 308.2917 -48690.9326 -26712.9212 311.1014 -139.5684 -117.2984 312290.9544 -12.9657 -14.1268 LDB: ============= START OF LOAD BALANCING ============== 15578.8 LDB: ============== END OF LOAD BALANCING =============== 15578.8 LDB: =============== DONE WITH MIGRATION ================ 15578.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15579.1 LDB: Largest compute 2493 load 0.039201 is 13.1% of average load 0.299829 LDB: Average compute 0.011312 is 3.8% of average load 0.299829 LDB: TIME 15579.1 LOAD: AVG 0.299829 MAX 0.332862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15579.1 LOAD: AVG 0.299829 MAX 0.332862 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15579.1 LOAD: AVG 0.299829 MAX 0.317036 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15579.1 LDB: =============== DONE WITH MIGRATION ================ 15579.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42898500 -262.384 -148.882 -114.402 -148.882 -434.47 -15.0543 -114.402 -15.0543 354.172 GPRESSURE: 42898500 -183.208 -65.5039 70.546 -282.999 -380.216 -112.408 -285.743 -74.1988 243.885 PRESSAVG: 42898500 -16.9942 16.7267 -25.1642 16.7267 8.50806 3.9576 -25.1642 3.9576 48.536 GPRESSAVG: 42898500 -16.6229 16.4476 -24.5839 15.7668 10.693 2.52622 -23.8163 3.71919 48.692 TIMING: 42898500 CPU: 15580.4, 0.00891093/step Wall: 15580.4, 0.00891093/step, 17.578 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42898500 1902.0161 10492.7380 6840.2816 79.1368 -67485.3434 -735.7852 0.0000 0.0000 21942.7351 -26964.2210 310.0839 -48906.9560 -26789.6071 311.8292 -114.2274 -106.5133 310147.4733 13.3500 14.2540 PRESSURE: 42899000 -286.981 63.4381 -302.488 63.4381 -163.631 -338.17 -302.488 -338.17 -340.46 GPRESSURE: 42899000 -285.538 -118.674 -350.91 235.22 -148.273 -279.148 -186.009 -226.68 -290.009 PRESSAVG: 42899000 -73.2341 -29.75 4.79707 -29.75 61.6438 -12.609 4.79707 -12.609 8.19862 GPRESSAVG: 42899000 -73.6156 -28.8613 8.13771 -30.5586 61.0415 -12.4139 4.43603 -12.1929 9.4372 TIMING: 42899000 CPU: 15584.8, 0.00893393/step Wall: 15584.8, 0.00893393/step, 17.6222 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42899000 1838.4314 10265.6118 6808.0093 84.2482 -67627.3155 -607.9795 0.0000 0.0000 22010.8095 -27228.1846 311.0459 -49238.9941 -27057.6980 311.0112 -263.6906 -241.2734 311475.7178 -1.1306 -1.0456 PRESSURE: 42899500 8.77332 183.98 -243.316 183.98 268.742 -43.8109 -243.316 -43.8109 262.41 GPRESSURE: 42899500 131.168 139.158 -159.068 227.681 433.509 -11.677 -188.754 -147.376 60.987 PRESSAVG: 42899500 -1.39104 -22.555 -51.0594 -22.555 1.94622 -8.51667 -51.0594 -8.51667 -19.0253 GPRESSAVG: 42899500 -1.16146 -20.6901 -51.104 -21.6492 2.99709 -11.7784 -51.379 -8.16138 -16.4814 TIMING: 42899500 CPU: 15589.3, 0.00891018/step Wall: 15589.3, 0.00891018/step, 17.5741 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42899500 1852.9150 10431.9837 6844.3709 83.2222 -67944.7160 -473.7679 0.0000 0.0000 21951.0988 -27254.8933 310.2021 -49205.9921 -27085.2685 310.4061 179.9751 208.5546 310958.2138 -6.1567 -4.8819 LDB: ============= START OF LOAD BALANCING ============== 15593 LDB: ============== END OF LOAD BALANCING =============== 15593 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15593 LDB: ============= START OF LOAD BALANCING ============== 15593.4 LDB: Largest compute 137 load 0.039861 is 13.2% of average load 0.301451 LDB: Average compute 0.011377 is 3.8% of average load 0.301451 LDB: TIME 15593.4 LOAD: AVG 0.301451 MAX 0.323549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15593.4 LOAD: AVG 0.301451 MAX 0.323549 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15593.4 LOAD: AVG 0.301451 MAX 0.31939 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15593.4 LDB: =============== DONE WITH MIGRATION ================ 15593.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42900000 WRITING COORDINATES TO RESTART FILE AT STEP 42900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42900000 72.0988 -220.217 187.248 -220.217 236.398 126.104 187.248 126.104 55.1275 GPRESSURE: 42900000 -43.9375 40.2256 132.643 -187.672 407.96 -120.452 103.232 24.0418 -20.2157 PRESSAVG: 42900000 -57.617 9.08602 19.1466 9.08602 61.5297 -4.1685 19.1466 -4.1685 -5.36169 GPRESSAVG: 42900000 -57.9995 9.04831 17.1441 8.57256 62.9988 -5.09605 19.0818 -5.21978 -5.40525 TIMING: 42900000 CPU: 15593.8, 0.00896048/step Wall: 15593.8, 0.00896048/step, 17.6721 hours remaining, 3708.070312 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: 42900000 1924.7968 10399.3418 6858.9861 83.9611 -67823.7005 -646.2874 0.0000 0.0000 21796.9267 -27405.9755 308.0234 -49202.9022 -27241.8188 309.8570 121.2080 114.6022 310715.5319 -0.4830 -0.1353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42900000 PRESSURE: 42900500 239.084 99.6598 -104.813 99.6598 433.242 -183.75 -104.813 -183.75 805.878 GPRESSURE: 42900500 368.972 207.517 -197.756 98.2792 512.599 -199.126 -205.92 52.1494 687.658 PRESSAVG: 42900500 -24.77 26.8304 0.33538 26.8304 25.9961 -31.6227 0.33538 -31.6227 -1.09684 GPRESSAVG: 42900500 -24.6569 26.7203 1.36299 26.6657 24.5252 -30.8888 0.143208 -29.5304 0.2308 TIMING: 42900500 CPU: 15598.2, 0.00889737/step Wall: 15598.2, 0.00889737/step, 17.5464 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42900500 1863.7242 10392.9784 6820.9269 79.8595 -67893.0210 -472.2892 0.0000 0.0000 21919.1751 -27288.6460 309.7509 -49207.8211 -27118.6800 309.9640 492.7347 523.0766 311869.9701 0.0431 0.0330 PRESSURE: 42901000 688.928 -29.5923 -20.5993 -29.5923 -165.048 192.743 -20.5993 192.743 502.934 GPRESSURE: 42901000 529.723 31.1127 -70.3794 34.5511 -45.2186 116.831 179.187 -79.5771 567.897 PRESSAVG: 42901000 -4.47418 4.6541 -18.545 4.6541 15.0281 5.10554 -18.545 5.10554 21.596 GPRESSAVG: 42901000 -6.56754 4.41005 -17.2907 5.87722 15.713 7.03969 -19.5443 5.86312 22.7053 TIMING: 42901000 CPU: 15602.7, 0.00888765/step Wall: 15602.7, 0.00888765/step, 17.5259 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42901000 1910.6460 10406.5527 6844.4863 81.2214 -67787.2879 -592.4219 0.0000 0.0000 22006.3724 -27130.4310 310.9832 -49136.8034 -26966.5315 310.7079 342.2712 350.8005 311863.3787 10.7166 10.6169 LDB: ============= START OF LOAD BALANCING ============== 15607.3 LDB: ============== END OF LOAD BALANCING =============== 15607.3 LDB: =============== DONE WITH MIGRATION ================ 15607.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15607.7 LDB: Largest compute 280 load 0.038121 is 12.6% of average load 0.301597 LDB: Average compute 0.011411 is 3.8% of average load 0.301597 LDB: TIME 15607.7 LOAD: AVG 0.301597 MAX 0.329842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15607.7 LOAD: AVG 0.301597 MAX 0.329842 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15607.7 LOAD: AVG 0.301597 MAX 0.319331 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15607.7 LDB: =============== DONE WITH MIGRATION ================ 15607.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42901500 -151.893 -47.7682 398.26 -47.7682 512.119 168.957 398.26 168.957 104.014 GPRESSURE: 42901500 -188.644 -81.3703 250.067 -48.6684 642.132 99.0715 380.853 94.5417 55.145 PRESSAVG: 42901500 12.1959 50.8503 15.6126 50.8503 3.60679 45.4533 15.6126 45.4533 -4.86232 GPRESSAVG: 42901500 14.0816 50.5352 15.6035 50.5445 2.68549 43.2867 15.8089 44.4531 -5.59211 TIMING: 42901500 CPU: 15607.2, 0.00895992/step Wall: 15607.2, 0.00895993/step, 17.6672 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42901500 1847.0997 10368.3561 6898.5612 82.0965 -68022.1593 -566.0064 0.0000 0.0000 21851.5733 -27540.4788 308.7956 -49392.0521 -27370.3800 309.1905 154.7464 169.5445 309606.2466 3.6468 3.7250 PRESSURE: 42902000 30.2634 -234.527 -253.4 -234.527 447.077 121.455 -253.4 121.455 910.668 GPRESSURE: 42902000 117.959 -118.2 -104.484 -134.043 500.726 219.375 -209.292 44.1566 841.523 PRESSAVG: 42902000 10.9992 -31.1097 47.7988 -31.1097 -12.2397 65.6006 47.7988 65.6006 -17.4922 GPRESSAVG: 42902000 9.78677 -30.6534 48.0722 -31.5814 -11.656 66.1967 44.6861 66.214 -18.8192 TIMING: 42902000 CPU: 15611.6, 0.0089007/step Wall: 15611.6, 0.0089007/step, 17.5492 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42902000 1833.2436 10465.5003 6801.0592 72.8040 -67959.0058 -446.4515 0.0000 0.0000 21868.8244 -27364.0258 309.0394 -49232.8502 -27198.7340 310.1210 462.6696 486.7361 310327.4862 -6.2442 -6.8961 PRESSURE: 42902500 180.732 -32.3835 12.2849 -32.3835 -182.491 465.757 12.2849 465.757 -623.866 GPRESSURE: 42902500 220.015 -21.4343 110.374 112.954 -187.316 436.89 -118.242 279.545 -611.889 PRESSAVG: 42902500 77.6387 -17.9647 11.4854 -17.9647 -26.6058 -51.7646 11.4854 -51.7646 -5.95568 GPRESSAVG: 42902500 77.6604 -16.5312 11.1855 -16.6192 -27.9093 -53.9604 12.1858 -53.4778 -4.14324 TIMING: 42902500 CPU: 15616.1, 0.00895671/step Wall: 15616.1, 0.00895671/step, 17.6584 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42902500 1821.6738 10308.8063 6909.7012 90.3699 -67701.0750 -686.9080 0.0000 0.0000 21998.8371 -27258.5947 310.8767 -49257.4318 -27083.1854 310.2202 -208.5415 -193.0630 311299.0614 15.0257 15.2026 LDB: ============= START OF LOAD BALANCING ============== 15621.6 LDB: ============== END OF LOAD BALANCING =============== 15621.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15621.6 LDB: ============= START OF LOAD BALANCING ============== 15622 LDB: Largest compute 2505 load 0.036883 is 12.3% of average load 0.299882 LDB: Average compute 0.011296 is 3.8% of average load 0.299882 LDB: TIME 15622 LOAD: AVG 0.299882 MAX 0.323676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15622 LOAD: AVG 0.299882 MAX 0.323676 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15622 LOAD: AVG 0.299882 MAX 0.317447 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15622 LDB: =============== DONE WITH MIGRATION ================ 15622 Info: useSync: 1 useProxySync: 0 PRESSURE: 42903000 165.584 59.6138 213.906 59.6138 232.349 437.645 213.906 437.645 255.802 GPRESSURE: 42903000 204.402 69.826 114.595 -32.3497 225.192 495.202 239.334 324.749 293.469 PRESSAVG: 42903000 62.246 4.64317 9.00923 4.64317 -10.5402 0.357052 9.00923 0.357052 20.6178 GPRESSAVG: 42903000 60.6054 3.60849 8.27179 4.675 -11.7064 -1.04045 6.68001 0.168676 20.5529 TIMING: 42903000 CPU: 15620.6, 0.00895221/step Wall: 15620.6, 0.00895221/step, 17.6483 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42903000 1888.9940 10280.8566 6837.8854 82.8880 -67678.8524 -328.1209 0.0000 0.0000 21990.2994 -26926.0499 310.7560 -48916.3493 -26749.8390 311.0729 217.9117 241.0208 312644.3290 24.1079 23.1507 PRESSURE: 42903500 -119.759 -352.771 -18.1013 -352.771 -24.7679 -21.222 -18.1013 -21.222 10.62 GPRESSURE: 42903500 -202.834 -298.892 -127.102 -158.381 131.894 58.6317 216.714 -57.0057 25.2968 PRESSAVG: 42903500 46.6521 20.1549 1.56605 20.1549 -15.0378 -18.8706 1.56605 -18.8706 13.7979 GPRESSAVG: 42903500 46.6475 19.8003 3.26602 21.5341 -13.907 -20.7885 1.71343 -16.4783 13.7294 TIMING: 42903500 CPU: 15625, 0.0088661/step Wall: 15625, 0.0088661/step, 17.4773 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42903500 1942.1187 10382.3641 6870.9214 83.5958 -67760.9038 -475.6687 0.0000 0.0000 22059.9190 -26897.6535 311.7399 -48957.5725 -26726.1223 311.3593 -44.6358 -15.2145 311743.6613 15.1374 15.4900 PRESSURE: 42904000 -261.374 192.937 236.098 192.937 -70.5489 -172.616 236.098 -172.616 691.132 GPRESSURE: 42904000 -319.866 -24.8204 260.001 378.403 20.0646 -361.155 298.194 -167.818 761.267 PRESSAVG: 42904000 -48.274 28.3135 -32.5842 28.3135 -28.487 -49.0398 -32.5842 -49.0398 24.1993 GPRESSAVG: 42904000 -46.3741 26.2381 -35.0488 28.8888 -29.2996 -48.2813 -32.6159 -52.0612 23.9659 TIMING: 42904000 CPU: 15629.4, 0.00888059/step Wall: 15629.4, 0.00888059/step, 17.5046 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42904000 1883.3366 10291.7457 6836.6465 81.8002 -67645.7070 -572.6450 0.0000 0.0000 22010.5004 -27114.3226 311.0415 -49124.8231 -26934.3190 310.5450 119.7362 153.8222 311531.9652 -17.5205 -17.2359 PRESSURE: 42904500 195.447 -611.862 -172.557 -611.862 -79.7688 -2.04523 -172.557 -2.04523 662.06 GPRESSURE: 42904500 315.432 -480.579 -88.5746 -410.486 -129.338 -123.662 -13.9489 204.277 664.436 PRESSAVG: 42904500 58.5998 20.9073 -41.1561 20.9073 -40.0482 55.5629 -41.1561 55.5629 0.168539 GPRESSAVG: 42904500 57.8878 21.2632 -40.0821 20.7536 -38.3429 54.2913 -39.4169 58.8115 0.263102 TIMING: 42904500 CPU: 15633.9, 0.00890687/step Wall: 15633.9, 0.00890687/step, 17.5552 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42904500 1887.9164 10372.0177 6827.1358 75.8105 -67780.5887 -447.7570 0.0000 0.0000 21941.3453 -27124.1200 310.0642 -49065.4652 -26948.0305 311.1957 259.2460 283.5104 311230.5952 6.2401 6.6027 LDB: ============= START OF LOAD BALANCING ============== 15635.8 LDB: ============== END OF LOAD BALANCING =============== 15635.8 LDB: =============== DONE WITH MIGRATION ================ 15635.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15636.2 LDB: Largest compute 136 load 0.037902 is 12.6% of average load 0.300344 LDB: Average compute 0.011325 is 3.8% of average load 0.300344 LDB: TIME 15636.2 LOAD: AVG 0.300344 MAX 0.322129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15636.2 LOAD: AVG 0.300344 MAX 0.322129 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15636.2 LOAD: AVG 0.300344 MAX 0.317889 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15636.2 LDB: =============== DONE WITH MIGRATION ================ 15636.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42905000 WRITING COORDINATES TO RESTART FILE AT STEP 42905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42905000 -194.271 59.4435 -72.9005 59.4435 -568.606 348.189 -72.9005 348.189 -692.419 GPRESSURE: 42905000 -228.646 124.482 -90.8532 -274.245 -583.892 301.334 -44.5447 260.398 -626.171 PRESSAVG: 42905000 -46.1197 39.8132 15.9557 39.8132 24.3293 -12.9755 15.9557 -12.9755 14.7675 GPRESSAVG: 42905000 -48.5911 38.8667 14.3367 39.6121 25.1018 -11.5171 16.8802 -15.3994 15.2286 TIMING: 42905000 CPU: 15638.4, 0.00897777/step Wall: 15638.4, 0.00897777/step, 17.6937 hours remaining, 3708.070312 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: 42905000 1971.8593 10416.0596 6819.5092 77.4476 -67648.0897 -705.7562 0.0000 0.0000 21749.0971 -27319.8732 307.3475 -49068.9703 -27153.2837 309.6573 -485.0984 -479.5697 312445.5104 -2.3410 -2.7535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42905000 PRESSURE: 42905500 476.89 127.445 206.086 127.445 -333.541 -350.213 206.086 -350.213 -114.756 GPRESSURE: 42905500 385.979 283.065 204.655 319.37 -345.78 -360.921 113.121 -337.257 55.4091 PRESSAVG: 42905500 8.62727 53.7247 1.12477 53.7247 31.8239 -5.82923 1.12477 -5.82923 -3.23726 GPRESSAVG: 42905500 9.55301 56.7445 0.93812 53.3193 32.7953 -6.77901 2.10848 -4.8604 -3.97252 TIMING: 42905500 CPU: 15642.9, 0.00898676/step Wall: 15642.9, 0.00898676/step, 17.7102 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42905500 1923.8518 10489.4546 6769.1143 88.2739 -67686.8595 -631.1640 0.0000 0.0000 21841.0302 -27206.2986 308.6466 -49047.3289 -27035.2345 310.4189 9.5310 31.8692 311589.2433 12.4046 12.7919 PRESSURE: 42906000 -396.516 -92.2701 82.2417 -92.2701 -268.58 276.633 82.2417 276.633 523.738 GPRESSURE: 42906000 -127.98 128.357 91.8441 -168.499 -310.064 325.454 211.701 234.6 398.122 PRESSAVG: 42906000 -32.1585 19.9996 84.7336 19.9996 1.08782 -97.369 84.7336 -97.369 -11.3457 GPRESSAVG: 42906000 -31.5241 20.7847 85.1017 20.9212 0.964195 -95.9615 84.7376 -95.4249 -13.081 TIMING: 42906000 CPU: 15647.3, 0.00892397/step Wall: 15647.3, 0.00892397/step, 17.5852 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42906000 1859.7326 10340.6252 6804.3396 82.7553 -67774.3121 -472.4700 0.0000 0.0000 22010.1918 -27149.1376 311.0371 -49159.3294 -26978.7112 310.6795 -47.1194 -13.3073 310931.7150 -14.1388 -14.5470 LDB: ============= START OF LOAD BALANCING ============== 15650.2 LDB: ============== END OF LOAD BALANCING =============== 15650.2 LDB: =============== DONE WITH MIGRATION ================ 15650.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15650.5 LDB: Largest compute 280 load 0.036918 is 12.3% of average load 0.300796 LDB: Average compute 0.011346 is 3.8% of average load 0.300796 LDB: TIME 15650.5 LOAD: AVG 0.300796 MAX 0.332758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15650.5 LOAD: AVG 0.300796 MAX 0.332758 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15650.5 LOAD: AVG 0.300796 MAX 0.318809 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15650.5 LDB: =============== DONE WITH MIGRATION ================ 15650.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42906500 -343.214 -222.944 -12.8341 -222.944 50.0041 -17.1138 -12.8341 -17.1138 -804.605 GPRESSURE: 42906500 -271.033 -271.259 7.60062 -321.814 -72.9741 -38.4997 -145.582 -51.9641 -675.814 PRESSAVG: 42906500 17.2628 17.0152 40.6221 17.0152 21.2336 -50.0726 40.6221 -50.0726 20.8506 GPRESSAVG: 42906500 17.8678 14.9041 42.2141 15.2085 23.608 -50.6831 40.4968 -53.0846 21.0623 TIMING: 42906500 CPU: 15651.8, 0.00893688/step Wall: 15651.8, 0.00893688/step, 17.6094 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42906500 1889.5736 10413.8506 6851.9695 86.1590 -67747.3189 -666.6673 0.0000 0.0000 21775.8190 -27396.6144 307.7251 -49172.4334 -27231.2039 310.5238 -365.9382 -339.9403 311359.9231 19.7823 20.8460 PRESSURE: 42907000 365.283 -461.181 -473.098 -461.181 91.4357 -333.978 -473.098 -333.978 100.811 GPRESSURE: 42907000 278.069 -341.066 -440.504 -480.886 206.89 -229.293 -389.008 -387.392 189.004 PRESSAVG: 42907000 53.2764 -53.8516 -44.3403 -53.8516 22.7129 -43.2235 -44.3403 -43.2235 7.91696 GPRESSAVG: 42907000 53.7524 -54.5602 -44.5345 -54.3764 21.5703 -41.8093 -43.261 -42.3188 7.68761 TIMING: 42907000 CPU: 15656.3, 0.00891786/step Wall: 15656.3, 0.00891786/step, 17.5707 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42907000 1853.3024 10292.7877 6818.4335 74.3640 -67987.3012 -559.7840 0.0000 0.0000 22216.6319 -27291.5657 313.9544 -49508.1976 -27117.8812 310.0616 185.8433 224.6544 310157.6205 27.9688 27.6701 PRESSURE: 42907500 -78.6136 335.843 -119.845 335.843 215.447 106.6 -119.845 106.6 423.717 GPRESSURE: 42907500 -115.481 378.45 75.3996 320.49 171.405 80.411 -162.862 42.8009 535.488 PRESSAVG: 42907500 -27.1659 10.7055 52.1928 10.7055 -43.029 -8.59562 52.1928 -8.59562 -4.48839 GPRESSAVG: 42907500 -28.2796 9.40533 52.7845 12.7237 -43.3966 -9.09743 53.0841 -8.77585 -4.51313 TIMING: 42907500 CPU: 15660.7, 0.00892571/step Wall: 15660.7, 0.00892571/step, 17.5849 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42907500 1897.9110 10296.2066 6879.2219 78.8426 -67716.8593 -592.8845 0.0000 0.0000 21871.3725 -27286.1892 309.0754 -49157.5617 -27119.9125 310.1905 186.8503 197.1373 312288.3961 -24.8944 -25.3964 LDB: ============= START OF LOAD BALANCING ============== 15664.4 LDB: ============== END OF LOAD BALANCING =============== 15664.4 LDB: =============== DONE WITH MIGRATION ================ 15664.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15664.8 LDB: Largest compute 2493 load 0.037213 is 12.4% of average load 0.300886 LDB: Average compute 0.011329 is 3.8% of average load 0.300886 LDB: TIME 15664.8 LOAD: AVG 0.300886 MAX 0.321711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15664.8 LOAD: AVG 0.300886 MAX 0.321711 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15664.8 LOAD: AVG 0.300886 MAX 0.318245 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15664.8 LDB: =============== DONE WITH MIGRATION ================ 15664.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42908000 59.9972 168.165 143.392 168.165 45.5562 38.2914 143.392 38.2914 -45.1446 GPRESSURE: 42908000 -52.6576 176.128 262.284 349.096 91.7121 52.2379 -85.339 -130.454 -20.6714 PRESSAVG: 42908000 -18.9511 -8.44621 -19.8564 -8.44621 -4.057 24.9182 -19.8564 24.9182 9.90032 GPRESSAVG: 42908000 -20.0102 -6.19832 -18.7038 -8.24316 -3.64419 23.9803 -21.4846 24.9783 10.5556 TIMING: 42908000 CPU: 15665.2, 0.00897097/step Wall: 15665.2, 0.00897097/step, 17.6728 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42908000 1856.8254 10386.0239 6812.6585 82.2955 -67752.1778 -660.3195 0.0000 0.0000 21951.6102 -27323.0838 310.2093 -49274.6939 -27162.0423 309.8227 20.1362 6.1277 310683.3716 -4.3692 -4.3663 PRESSURE: 42908500 -85.9837 99.8689 70.0492 99.8689 -380.716 305.736 70.0492 305.736 141.119 GPRESSURE: 42908500 -70.9899 60.344 47.4604 162.659 -378.889 242.579 262.912 74.3983 196.235 PRESSAVG: 42908500 4.59267 6.69181 16.0138 6.69181 20.6659 13.7443 16.0138 13.7443 6.21347 GPRESSAVG: 42908500 4.76321 5.1993 15.9982 6.98943 20.3797 13.6737 16.0061 10.7556 7.11015 TIMING: 42908500 CPU: 15669.7, 0.00898008/step Wall: 15669.7, 0.00898008/step, 17.6895 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42908500 1869.9000 10290.2272 6848.4519 79.3306 -67514.0016 -784.0396 0.0000 0.0000 22145.1875 -27064.9440 312.9448 -49210.1314 -26893.2745 310.2673 -108.5267 -84.5480 312889.3399 10.4907 10.7510 PRESSURE: 42909000 -113.138 -412.875 442.988 -412.875 295.234 -138.147 442.988 -138.147 -73.9379 GPRESSURE: 42909000 -7.02973 -389.234 250.344 -368.446 182.218 -151.334 389.132 -143.01 -2.98536 PRESSAVG: 42909000 -31.7356 -27.5599 35.902 -27.5599 54.851 -47.4986 35.902 -47.4986 1.90469 GPRESSAVG: 42909000 -33.74 -27.0179 34.4625 -27.6296 54.8716 -48.0214 36.5268 -45.098 0.664591 TIMING: 42909000 CPU: 15674.2, 0.00896198/step Wall: 15674.2, 0.00896198/step, 17.6526 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42909000 1936.4190 10337.7278 6819.2549 87.6356 -67594.8992 -631.8005 0.0000 0.0000 21791.8002 -27253.8622 307.9509 -49045.6624 -27080.8935 310.3686 36.0528 57.4010 311263.0450 8.3400 7.2654 LDB: ============= START OF LOAD BALANCING ============== 15678.8 LDB: ============== END OF LOAD BALANCING =============== 15678.8 LDB: =============== DONE WITH MIGRATION ================ 15678.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15679.2 LDB: Largest compute 2500 load 0.039355 is 13.0% of average load 0.302395 LDB: Average compute 0.011353 is 3.8% of average load 0.302395 LDB: TIME 15679.2 LOAD: AVG 0.302395 MAX 0.324934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15679.2 LOAD: AVG 0.302395 MAX 0.324934 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15679.2 LOAD: AVG 0.302395 MAX 0.319745 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15679.2 LDB: =============== DONE WITH MIGRATION ================ 15679.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42909500 262.008 -259.699 46.4982 -259.699 248.59 -253.32 46.4982 -253.32 -225.988 GPRESSURE: 42909500 178.399 -129.4 204.699 -111.563 283.081 -359.462 15.4078 -250.521 -106.328 PRESSAVG: 42909500 -57.9237 -77.4576 31.2793 -77.4576 26.0231 -65.56 31.2793 -65.56 -18.4613 GPRESSAVG: 42909500 -58.488 -77.7846 32.6613 -77.9636 27.8016 -65.6019 32.1766 -65.0894 -17.6856 TIMING: 42909500 CPU: 15678.7, 0.00899631/step Wall: 15678.7, 0.00899631/step, 17.719 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42909500 1869.2670 10402.8810 6818.3272 80.9923 -67722.8513 -632.8941 0.0000 0.0000 21950.5615 -27233.7164 310.1945 -49184.2779 -27063.5865 310.2714 94.8699 118.3840 310348.0234 -16.7873 -16.1240 WRITING COORDINATES TO DCD FILE AT STEP 42910000 WRITING COORDINATES TO RESTART FILE AT STEP 42910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42910000 255.208 41.5517 150.197 41.5517 65.7102 531.554 150.197 531.554 456.549 GPRESSURE: 42910000 320.634 -0.256229 119.651 -96.505 157.017 483.925 -55.5929 470.15 320.709 PRESSAVG: 42910000 12.1655 -16.8026 -8.8248 -16.8026 44.1249 4.94959 -8.8248 4.94959 19.126 GPRESSAVG: 42910000 12.9892 -16.1814 -10.6256 -16.1803 44.9481 5.50664 -7.98867 4.28416 16.9829 TIMING: 42910000 CPU: 15683.1, 0.008951/step Wall: 15683.1, 0.008951/step, 17.6285 hours remaining, 3708.070312 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: 42910000 1883.2879 10398.8552 6805.3816 78.4860 -67465.0258 -615.4743 0.0000 0.0000 22087.9554 -26826.5340 312.1361 -48914.4894 -26654.0804 311.0258 259.1555 266.1198 311729.8371 25.1388 24.9734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42910000 PRESSURE: 42910500 -507.376 154.299 235.71 154.299 -529.155 146.139 235.71 146.139 -141.29 GPRESSURE: 42910500 -420.18 174.307 245.317 -102.553 -492.708 113.627 26.1056 127.176 -254.608 PRESSAVG: 42910500 -22.7821 -38.5877 74.5555 -38.5877 -29.432 54.7935 74.5555 54.7935 -36.0616 GPRESSAVG: 42910500 -24.3644 -39.7469 74.5312 -41.0434 -29.1133 54.0042 74.9708 58.1403 -38.1813 TIMING: 42910500 CPU: 15687.6, 0.00898714/step Wall: 15687.6, 0.00898714/step, 17.6984 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42910500 1894.3233 10265.5809 6848.4561 85.7427 -67386.0221 -856.6913 0.0000 0.0000 21981.9848 -27166.6255 310.6385 -49148.6103 -26987.8484 311.6333 -392.6074 -389.1651 311368.9712 -29.4252 -30.5530 LDB: ============= START OF LOAD BALANCING ============== 15693.1 LDB: ============== END OF LOAD BALANCING =============== 15693.1 LDB: =============== DONE WITH MIGRATION ================ 15693.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15693.5 LDB: Largest compute 2493 load 0.037603 is 12.5% of average load 0.300531 LDB: Average compute 0.011357 is 3.8% of average load 0.300531 LDB: TIME 15693.5 LOAD: AVG 0.300531 MAX 0.324385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15693.5 LOAD: AVG 0.300531 MAX 0.324385 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15693.5 LOAD: AVG 0.300531 MAX 0.317756 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15693.5 LDB: =============== DONE WITH MIGRATION ================ 15693.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42911000 -480.664 -148.08 -458.028 -148.08 194.71 162.971 -458.028 162.971 -391.578 GPRESSURE: 42911000 -383.787 -123.622 -185.008 -78.0526 101.569 201.724 -620.506 57.9188 -290.184 PRESSAVG: 42911000 -10.9016 -117.161 18.5327 -117.161 -20.0783 -24.1667 18.5327 -24.1667 -2.66597 GPRESSAVG: 42911000 -12.5646 -118.762 19.2119 -115.517 -22.2977 -23.8259 16.602 -24.7126 -2.38197 TIMING: 42911000 CPU: 15692.1, 0.00892259/step Wall: 15692.1, 0.00892259/step, 17.5701 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42911000 1902.3349 10334.5282 6800.3451 69.0789 -67558.7002 -736.4770 0.0000 0.0000 22030.9534 -27157.9368 311.3305 -49188.8902 -26981.6292 310.0861 -225.8443 -190.8007 311646.0146 -11.2153 -12.4148 PRESSURE: 42911500 -81.648 127.462 74.999 127.462 -669.598 -130.419 74.999 -130.419 -559.816 GPRESSURE: 42911500 2.52865 -36.5048 46.4645 114.98 -785.095 -191.941 -51.9154 75.6013 -519.106 PRESSAVG: 42911500 -11.3249 -30.3475 -82.9064 -30.3475 -14.2656 19.4067 -82.9064 19.4067 21.662 GPRESSAVG: 42911500 -8.35418 -29.5078 -82.5106 -33.4356 -15.6035 18.9786 -81.8475 19.596 21.8339 TIMING: 42911500 CPU: 15696.6, 0.00889947/step Wall: 15696.6, 0.00889947/step, 17.5233 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42911500 1922.4198 10417.7467 6841.5167 89.2268 -67969.2855 -564.8286 0.0000 0.0000 21908.0029 -27355.2012 309.5931 -49263.2041 -27186.2662 310.8272 -437.0208 -433.8909 310723.4681 -1.3095 -0.7079 PRESSURE: 42912000 214.087 -346.269 -207.211 -346.269 -659.738 -214.125 -207.211 -214.125 -350.515 GPRESSURE: 42912000 -46.6271 -211.261 -150.681 -386.348 -444.371 -335.672 -181.717 -51.7513 -228.026 PRESSAVG: 42912000 -16.2003 -93.1192 50.3654 -93.1192 -25.8574 -6.76476 50.3654 -6.76476 9.45147 GPRESSAVG: 42912000 -15.7973 -92.1845 50.3088 -93.6827 -25.6776 -5.75396 49.1547 -5.40418 9.30595 TIMING: 42912000 CPU: 15701, 0.00898175/step Wall: 15701, 0.00898175/step, 17.6841 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42912000 1869.3371 10156.6464 6828.6753 90.0249 -67271.3383 -847.9200 0.0000 0.0000 22101.6678 -27072.9068 312.3298 -49174.5746 -26903.0838 310.1025 -265.3886 -239.6747 312547.2818 -10.8688 -10.7230 PRESSURE: 42912500 58.2272 278.785 116.188 278.785 -98.463 175.526 116.188 175.526 -324.755 GPRESSURE: 42912500 91.5683 122.297 216.301 391.218 -162.667 257.379 154.593 118.395 -255.64 PRESSAVG: 42912500 -24.0432 -74.7321 -11.6226 -74.7321 13.0932 25.2759 -11.6226 25.2759 20.4004 GPRESSAVG: 42912500 -25.4141 -75.0824 -11.2809 -75.9008 15.4814 25.992 -12.0207 23.1704 19.4392 TIMING: 42912500 CPU: 15705.5, 0.00899173/step Wall: 15705.5, 0.00899173/step, 17.7025 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42912500 1822.1835 10219.1538 6789.6008 84.1317 -67602.9856 -618.3535 0.0000 0.0000 22034.5166 -27271.7527 311.3809 -49306.2693 -27087.2667 311.1293 -121.6637 -108.9132 312110.4263 3.1501 3.1688 LDB: ============= START OF LOAD BALANCING ============== 15707.5 LDB: ============== END OF LOAD BALANCING =============== 15707.5 LDB: =============== DONE WITH MIGRATION ================ 15707.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15707.8 LDB: Largest compute 2500 load 0.041027 is 13.6% of average load 0.300905 LDB: Average compute 0.011354 is 3.8% of average load 0.300905 LDB: TIME 15707.9 LOAD: AVG 0.300905 MAX 0.324495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15707.9 LOAD: AVG 0.300905 MAX 0.324495 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15707.9 LOAD: AVG 0.300905 MAX 0.318193 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15707.9 LDB: =============== DONE WITH MIGRATION ================ 15707.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42913000 -232.819 -11.4523 -345.572 -11.4523 -835.197 418.098 -345.572 418.098 -78.8717 GPRESSURE: 42913000 -51.2406 -148.301 -315.425 45.186 -793.17 271.026 -622.383 553.531 -206.994 PRESSAVG: 42913000 -26.404 -62.3698 -34.4425 -62.3698 -11.4911 21.1136 -34.4425 21.1136 23.9591 GPRESSAVG: 42913000 -23.9756 -62.2365 -35.5133 -61.4947 -13.7969 21.3214 -33.4046 20.3952 21.0854 TIMING: 42913000 CPU: 15710, 0.00899139/step Wall: 15710, 0.00899139/step, 17.7006 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42913000 1906.6958 10421.6663 6825.1347 94.8710 -67919.4743 -574.7273 0.0000 0.0000 21920.5559 -27325.2779 309.7704 -49245.8338 -27160.0490 309.1002 -382.2958 -350.4684 311330.0531 -4.6453 -5.5623 PRESSURE: 42913500 -250.315 37.2005 -257.887 37.2005 -327.982 -526.136 -257.887 -526.136 -168.07 GPRESSURE: 42913500 -255.093 89.9421 -254.421 53.7839 -141.882 -548.462 -160.394 -687.415 -349.092 PRESSAVG: 42913500 53.7387 -34.9062 -23.7086 -34.9062 -19.6579 40.0208 -23.7086 40.0208 -6.83695 GPRESSAVG: 42913500 51.8529 -33.2039 -23.5795 -34.484 -18.9693 40.3909 -23.8385 39.0336 -8.16479 TIMING: 42913500 CPU: 15714.5, 0.00889089/step Wall: 15714.5, 0.00889089/step, 17.5015 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42913500 1901.2724 10320.6987 6774.9230 74.9072 -67921.8709 -478.7114 0.0000 0.0000 21975.3123 -27353.4686 310.5442 -49328.7810 -27171.1206 310.7246 -248.7892 -248.6890 312117.5889 9.0813 8.2396 PRESSURE: 42914000 473.117 297.543 222.652 297.543 46.8994 -93.2919 222.652 -93.2919 88.5631 GPRESSURE: 42914000 336.038 202.287 204.438 386.715 80.8151 -288.094 169.58 -118.54 188.549 PRESSAVG: 42914000 -63.5473 -12.4103 -11.4097 -12.4103 40.9277 -44.3586 -11.4097 -44.3586 30.0764 GPRESSAVG: 42914000 -65.1114 -14.7759 -10.3526 -12.1273 42.8419 -45.6505 -11.4281 -46.9306 31.7091 TIMING: 42914000 CPU: 15718.9, 0.008885/step Wall: 15718.9, 0.008885/step, 17.4886 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42914000 1831.8388 10161.8159 6861.7798 82.2569 -67668.4014 -633.0275 0.0000 0.0000 21904.7190 -27459.0185 309.5466 -49363.7375 -27290.2288 309.2995 202.8598 201.8007 310949.6529 2.4856 3.1465 LDB: ============= START OF LOAD BALANCING ============== 15721.8 LDB: ============== END OF LOAD BALANCING =============== 15721.8 LDB: =============== DONE WITH MIGRATION ================ 15721.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15722.1 LDB: Largest compute 280 load 0.041277 is 13.8% of average load 0.300072 LDB: Average compute 0.011315 is 3.8% of average load 0.300072 LDB: TIME 15722.1 LOAD: AVG 0.300072 MAX 0.324359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15722.1 LOAD: AVG 0.300072 MAX 0.324359 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15722.1 LOAD: AVG 0.300072 MAX 0.317546 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15722.1 LDB: =============== DONE WITH MIGRATION ================ 15722.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42914500 -376.012 -93.558 44.0228 -93.558 -368.295 -254.878 44.0228 -254.878 -61.5062 GPRESSURE: 42914500 -327.507 -202.636 103.059 -98.8493 -354.058 -260.236 -270.239 -407.21 -24.11 PRESSAVG: 42914500 -12.0303 -15.0169 -27.3222 -15.0169 21.0772 -3.70037 -27.3222 -3.70037 -18.6797 GPRESSAVG: 42914500 -9.17454 -13.2447 -26.5311 -15.7202 18.9382 -4.17378 -28.0458 -2.67326 -17.0424 TIMING: 42914500 CPU: 15723.4, 0.00893214/step Wall: 15723.4, 0.00893214/step, 17.5802 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42914500 1840.8413 10418.1216 6787.3803 82.7581 -67995.8059 -549.0482 0.0000 0.0000 21929.6558 -27486.0970 309.8990 -49415.7529 -27312.6119 308.6264 -268.6045 -235.2251 312270.6400 -3.2109 -2.4262 WRITING COORDINATES TO DCD FILE AT STEP 42915000 WRITING COORDINATES TO RESTART FILE AT STEP 42915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42915000 6.13115 259.738 -231.596 259.738 469.751 -289.078 -231.596 -289.078 68.6111 GPRESSURE: 42915000 139.784 353.465 -335.895 134.205 377.968 -311.366 -189.567 -349.511 56.8513 PRESSAVG: 42915000 129.032 -45.3334 45.6259 -45.3334 -49.0691 30.5107 45.6259 30.5107 28.0232 GPRESSAVG: 42915000 125.647 -46.4081 43.9779 -41.1526 -47.0003 31.6312 45.4676 28.8913 27.8992 TIMING: 42915000 CPU: 15727.9, 0.00895523/step Wall: 15727.9, 0.00895523/step, 17.6244 hours remaining, 3708.070312 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: 42915000 1824.3488 10312.2247 6795.4405 85.3172 -67702.0029 -748.8077 0.0000 0.0000 22070.5935 -27362.8858 311.8907 -49433.4793 -27177.9886 309.7849 181.4977 191.5344 310625.8385 35.9954 35.5154 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42915000 PRESSURE: 42915500 -852.675 76.8997 -410.048 76.8997 -237.499 -463.968 -410.048 -463.968 -137.372 GPRESSURE: 42915500 -679.674 188.191 -423.446 71.6859 -236.08 -247.436 -327.598 -335.361 -196.267 PRESSAVG: 42915500 -19.69 23.914 31.9066 23.914 36.9383 56.4056 31.9066 56.4056 -24.5959 GPRESSAVG: 42915500 -16.5187 24.0527 31.471 22.0355 35.3425 56.6835 31.4639 56.841 -25.9485 TIMING: 42915500 CPU: 15732.3, 0.00892461/step Wall: 15732.3, 0.00892461/step, 17.5629 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42915500 1867.6571 10391.9359 6801.8396 83.6560 -68040.1746 -519.3450 0.0000 0.0000 22194.1641 -27220.2670 313.6369 -49414.4311 -27043.4592 311.5700 -409.1819 -370.6738 310632.0067 -2.4492 -2.3749 LDB: ============= START OF LOAD BALANCING ============== 15736.1 LDB: ============== END OF LOAD BALANCING =============== 15736.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15736.1 LDB: ============= START OF LOAD BALANCING ============== 15736.4 LDB: Largest compute 2500 load 0.039237 is 13.1% of average load 0.299861 LDB: Average compute 0.011351 is 3.8% of average load 0.299861 LDB: TIME 15736.4 LOAD: AVG 0.299861 MAX 0.320129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15736.4 LOAD: AVG 0.299861 MAX 0.320129 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15736.4 LOAD: AVG 0.299861 MAX 0.317236 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15736.4 LDB: =============== DONE WITH MIGRATION ================ 15736.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42916000 438.477 8.16003 224.506 8.16003 299.715 83.0936 224.506 83.0936 -180.596 GPRESSURE: 42916000 270.206 5.95764 144.642 -46.3312 262.969 228.515 269.637 -98.7062 45.0491 PRESSAVG: 42916000 4.0244 -5.45128 -43.9795 -5.45128 21.284 60.4808 -43.9795 60.4808 -9.70283 GPRESSAVG: 42916000 5.96205 -5.05568 -45.0376 -6.47646 20.6863 61.6915 -44.3053 56.646 -8.02139 TIMING: 42916000 CPU: 15736.8, 0.00896594/step Wall: 15736.8, 0.00896594/step, 17.643 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42916000 1811.5594 10417.3196 6798.4470 77.1050 -67620.2954 -656.0253 0.0000 0.0000 21975.3964 -27196.4933 310.5454 -49171.8897 -27028.3325 310.7536 185.8654 192.7414 310574.3478 5.2019 6.2090 PRESSURE: 42916500 600.929 202.059 115.632 202.059 681.321 -104.19 115.632 -104.19 61.997 GPRESSURE: 42916500 570.706 238.891 209.023 115.636 761.48 -27.2124 137.323 -300.646 48.8272 PRESSAVG: 42916500 -3.58656 4.56371 -28.9089 4.56371 27.0612 70.4896 -28.9089 70.4896 20.4498 GPRESSAVG: 42916500 -4.27419 4.79308 -26.2572 4.17751 26.1133 70.1513 -29.0418 72.3186 21.6754 TIMING: 42916500 CPU: 15741.3, 0.00889339/step Wall: 15741.3, 0.00889339/step, 17.499 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42916500 1847.3255 10227.0386 6788.2139 93.8890 -67577.9397 -565.9702 0.0000 0.0000 22206.1025 -26981.3405 313.8056 -49187.4430 -26798.1915 311.3569 448.0824 460.3376 310508.1047 14.6415 14.5048 PRESSURE: 42917000 36.776 46.2643 -515.925 46.2643 -96.9056 -17.9316 -515.925 -17.9316 666.724 GPRESSURE: 42917000 172.256 55.8225 -502.685 43.6011 -175.343 228.861 -325.607 12.5826 623.828 PRESSAVG: 42917000 48.797 3.23505 42.7495 3.23505 -44.9533 46.1536 42.7495 46.1536 28.8007 GPRESSAVG: 42917000 50.5659 5.79982 43.1384 1.00404 -45.5394 47.1261 43.3102 45.5851 26.5914 TIMING: 42917000 CPU: 15745.7, 0.0088913/step Wall: 15745.7, 0.0088913/step, 17.4936 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42917000 1853.8677 10425.4247 6856.9627 86.9371 -67663.8705 -676.8255 0.0000 0.0000 21875.2186 -27242.2852 309.1298 -49117.5038 -27082.8857 311.0069 202.1980 206.9138 309455.2708 10.8815 10.5393 LDB: ============= START OF LOAD BALANCING ============== 15750.3 LDB: ============== END OF LOAD BALANCING =============== 15750.3 LDB: =============== DONE WITH MIGRATION ================ 15750.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15750.7 LDB: Largest compute 2493 load 0.038709 is 12.9% of average load 0.300123 LDB: Average compute 0.011332 is 3.8% of average load 0.300123 LDB: TIME 15750.7 LOAD: AVG 0.300123 MAX 0.324542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15750.7 LOAD: AVG 0.300123 MAX 0.324542 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15750.7 LOAD: AVG 0.300123 MAX 0.317843 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15750.7 LDB: =============== DONE WITH MIGRATION ================ 15750.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42917500 -123.398 6.09286 -186.112 6.09286 56.7387 99.7949 -186.112 99.7949 297.305 GPRESSURE: 42917500 -61.317 81.8219 -28.3437 -29.2286 -16.4977 173.423 -220.514 122.164 405.124 PRESSAVG: 42917500 5.31993 -42.503 -30.6313 -42.503 -70.6833 6.13282 -30.6313 6.13283 3.74518 GPRESSAVG: 42917500 5.31822 -40.514 -31.8485 -41.063 -71.5753 6.2065 -29.7057 4.63846 4.47235 TIMING: 42917500 CPU: 15750.2, 0.0090026/step Wall: 15750.2, 0.0090026/step, 17.7114 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42917500 1905.6467 10304.4691 6825.4926 87.9415 -67606.6706 -534.0424 0.0000 0.0000 21947.4990 -27069.6641 310.1512 -49017.1631 -26899.4137 311.4676 76.8821 109.1032 310799.6854 -20.5394 -20.5949 PRESSURE: 42918000 124.09 50.9074 -38.7035 50.9074 -230.148 278.791 -38.7035 278.791 593.416 GPRESSURE: 42918000 182.648 57.8364 -80.8907 -0.984608 -187.974 491.048 83.8546 256.257 596.362 PRESSAVG: 42918000 29.9298 -77.5177 -21.8421 -77.5177 -31.4124 34.0698 -21.8421 34.0698 35.7061 GPRESSAVG: 42918000 29.5006 -73.5634 -21.3822 -77.6662 -31.784 35.2294 -20.9095 34.815 36.475 TIMING: 42918000 CPU: 15754.7, 0.00893157/step Wall: 15754.7, 0.00893157/step, 17.5704 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42918000 1809.6016 10247.9314 6767.6540 82.3386 -67723.2886 -474.3747 0.0000 0.0000 22074.9634 -27215.1742 311.9525 -49290.1376 -27040.9152 310.9426 162.4524 197.0122 311516.5028 11.4078 11.3972 PRESSURE: 42918500 -248.123 7.9859 253.873 7.9859 767.195 -179.922 253.873 -179.922 106.253 GPRESSURE: 42918500 -190.535 140.728 75.8333 -43.7909 774.794 -289.554 328.101 -229.695 33.2485 PRESSAVG: 42918500 22.1991 -12.7214 33.9116 -12.7214 -60.1853 65.7184 33.9116 65.7184 33.3796 GPRESSAVG: 42918500 21.2308 -12.0494 35.1645 -13.7134 -61.8453 63.7556 32.3835 65.4715 31.4051 TIMING: 42918500 CPU: 15759.1, 0.00888199/step Wall: 15759.1, 0.00888199/step, 17.4716 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42918500 1873.9402 10368.0741 6809.2531 85.4703 -67896.5104 -396.2959 0.0000 0.0000 21926.2712 -27229.7974 309.8512 -49156.0686 -27056.9830 309.5203 208.4414 205.8356 311276.4197 -1.5355 -3.0698 LDB: ============= START OF LOAD BALANCING ============== 15764.6 LDB: ============== END OF LOAD BALANCING =============== 15764.6 LDB: =============== DONE WITH MIGRATION ================ 15764.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15765 LDB: Largest compute 2492 load 0.036888 is 12.3% of average load 0.299513 LDB: Average compute 0.011299 is 3.8% of average load 0.299513 LDB: TIME 15765 LOAD: AVG 0.299513 MAX 0.330065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15765 LOAD: AVG 0.299513 MAX 0.330065 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15765 LOAD: AVG 0.299513 MAX 0.317178 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15765 LDB: =============== DONE WITH MIGRATION ================ 15765 Info: useSync: 1 useProxySync: 0 PRESSURE: 42919000 -371.85 66.0335 -121.33 66.0335 -286.386 -82.1767 -121.33 -82.1767 475.904 GPRESSURE: 42919000 -422.142 66.6123 35.3486 71.465 -122.108 -28.1123 -313.42 -93.771 400.454 PRESSAVG: 42919000 -12.696 -33.5316 -25.262 -33.5316 -1.68776 73.3663 -25.262 73.3663 -31.7162 GPRESSAVG: 42919000 -13.6346 -32.6215 -24.5387 -33.7405 -1.62822 73.5143 -26.013 69.5659 -32.7273 TIMING: 42919000 CPU: 15763.6, 0.00896013/step Wall: 15763.6, 0.00896013/step, 17.6241 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42919000 1913.2111 10380.9533 6805.0256 76.0458 -67676.2503 -633.8218 0.0000 0.0000 21956.4160 -27178.4204 310.2772 -49134.8364 -27006.8250 309.8403 -60.7774 -47.9320 313021.3957 -15.3667 -15.9967 PRESSURE: 42919500 130.349 -367.568 80.1107 -367.568 -155.896 -276.183 80.1107 -276.183 -378.529 GPRESSURE: 42919500 185.57 -225.402 149.615 -462.287 -82.7853 -91.944 -82.1178 -218.314 -388.247 PRESSAVG: 42919500 14.3659 -65.8406 -25.8217 -65.8406 30.8444 -22.569 -25.8217 -22.569 8.40459 GPRESSAVG: 42919500 14.9392 -64.0711 -25.5824 -66.0283 31.0836 -21.781 -25.0612 -20.6354 9.84358 TIMING: 42919500 CPU: 15768, 0.0089054/step Wall: 15768, 0.0089054/step, 17.5152 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42919500 1869.8677 10310.4974 6787.6627 79.6194 -67946.2777 -413.8531 0.0000 0.0000 21997.8302 -27314.6535 310.8624 -49312.4836 -27134.8690 309.7966 -134.6918 -95.1538 311616.7073 17.8716 18.6221 WRITING COORDINATES TO DCD FILE AT STEP 42920000 WRITING COORDINATES TO RESTART FILE AT STEP 42920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42920000 -481.205 -49.4658 -90.5838 -49.4658 -310.888 16.3415 -90.5838 16.3415 -423.904 GPRESSURE: 42920000 -466.754 -96.6299 -35.097 -174.287 -370.296 -129.009 101.442 128.187 -326.46 PRESSAVG: 42920000 -51.6912 -67.508 -19.4086 -67.508 40.3206 -29.1734 -19.4086 -29.1734 -44.9115 GPRESSAVG: 42920000 -51.6016 -68.6345 -21.5961 -68.0959 39.3506 -27.5747 -20.5239 -29.5047 -45.5759 TIMING: 42920000 CPU: 15772.5, 0.00900689/step Wall: 15772.5, 0.00900689/step, 17.7135 hours remaining, 3708.070312 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: 42920000 1846.4970 10344.6849 6858.8336 79.7854 -67725.1391 -569.1377 0.0000 0.0000 22045.6070 -27118.8690 311.5376 -49164.4760 -26944.4250 310.4115 -405.3322 -387.8369 311271.1405 -18.7607 -19.2756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42920000 PRESSURE: 42920500 -188.973 -238.934 153.383 -238.934 -468.332 79.0607 153.383 79.0607 -300.878 GPRESSURE: 42920500 -304.891 -323.444 147.862 -298.654 -395.424 183.68 -97.2622 67.2384 -249.925 PRESSAVG: 42920500 -73.289 -23.5613 1.27775 -23.5613 24.1467 8.0299 1.27775 8.0299 -36.0582 GPRESSAVG: 42920500 -74.3729 -22.9455 3.03514 -21.862 23.8642 9.34988 -2.10379 9.37329 -36.1777 TIMING: 42920500 CPU: 15777, 0.0089976/step Wall: 15777, 0.0089976/step, 17.694 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42920500 1897.2223 10400.9274 6817.9215 83.5038 -67473.8685 -740.9750 0.0000 0.0000 21773.4465 -27241.8220 307.6916 -49015.2686 -27070.6998 310.9479 -319.3940 -316.7468 312201.0187 -28.4002 -28.8955 LDB: ============= START OF LOAD BALANCING ============== 15779 LDB: ============== END OF LOAD BALANCING =============== 15779 LDB: =============== DONE WITH MIGRATION ================ 15779 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15779.4 LDB: Largest compute 2492 load 0.035158 is 11.7% of average load 0.299621 LDB: Average compute 0.011305 is 3.8% of average load 0.299621 LDB: TIME 15779.4 LOAD: AVG 0.299621 MAX 0.323306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15779.4 LOAD: AVG 0.299621 MAX 0.323306 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15779.4 LOAD: AVG 0.299621 MAX 0.317341 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15779.4 LDB: =============== DONE WITH MIGRATION ================ 15779.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42921000 200.194 -267.501 142.105 -267.501 245.202 -279.754 142.105 -279.754 475.337 GPRESSURE: 42921000 313.834 -340.445 93.7831 -103.512 43.3857 -330.017 161.729 -136.802 629.411 PRESSAVG: 42921000 32.5563 -77.9438 -3.57491 -77.9438 49.8638 -57.2417 -3.57491 -57.2417 8.45212 GPRESSAVG: 42921000 34.8744 -77.6792 -4.26794 -77.9248 50.5358 -59.0794 -6.02013 -57.156 9.87928 TIMING: 42921000 CPU: 15781.6, 0.00902214/step Wall: 15781.6, 0.00902214/step, 17.741 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42921000 1859.6023 10419.5352 6880.5424 88.3546 -67845.3362 -463.3231 0.0000 0.0000 22021.6482 -27038.9766 311.1990 -49060.6249 -26863.9445 310.7336 306.9112 328.8771 311312.6597 30.2907 31.7631 PRESSURE: 42921500 469.717 -127.591 85.072 -127.591 -96.1524 476.058 85.072 476.058 31.2137 GPRESSURE: 42921500 349.851 -177.7 14.354 -31.3711 88.7529 509.23 261.538 365.622 123.81 PRESSAVG: 42921500 -9.22241 -37.9077 7.36838 -37.9077 46.8172 -39.5608 7.36838 -39.5608 27.5922 GPRESSAVG: 42921500 -9.29875 -38.6268 5.96024 -34.8078 47.737 -40.4083 8.31429 -38.2523 27.4597 TIMING: 42921500 CPU: 15786.1, 0.00899341/step Wall: 15786.1, 0.00899341/step, 17.6833 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42921500 1813.8510 10263.9211 6857.6772 97.4277 -67692.8205 -618.1614 0.0000 0.0000 22009.6814 -27268.4236 311.0299 -49278.1050 -27095.9735 311.0614 134.9261 187.4712 311275.3008 21.7290 21.9660 PRESSURE: 42922000 -739.288 136.942 258.004 136.942 160.437 299.335 258.004 299.335 -49.0512 GPRESSURE: 42922000 -674.619 185.763 183.779 114.846 149.043 275.351 393.541 241.902 -67.6282 PRESSAVG: 42922000 45.9109 -37.3232 22.6187 -37.3232 -20.2075 32.8547 22.6187 32.8547 -15.2325 GPRESSAVG: 42922000 44.6224 -35.9903 21.5111 -37.8863 -20.1157 34.5951 23.0519 33.5138 -17.2939 TIMING: 42922000 CPU: 15790.5, 0.00892868/step Wall: 15790.5, 0.00892868/step, 17.5548 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42922000 1847.4244 10418.2460 6848.7057 82.4526 -67518.4135 -753.7521 0.0000 0.0000 21877.7833 -27197.5535 309.1660 -49075.3369 -27022.3395 310.1975 -209.3006 -197.7349 312003.8179 3.4903 2.4043 LDB: ============= START OF LOAD BALANCING ============== 15793.4 LDB: ============== END OF LOAD BALANCING =============== 15793.4 LDB: =============== DONE WITH MIGRATION ================ 15793.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15793.7 LDB: Largest compute 104 load 0.039937 is 13.3% of average load 0.300647 LDB: Average compute 0.011362 is 3.8% of average load 0.300647 LDB: TIME 15793.7 LOAD: AVG 0.300647 MAX 0.328642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15793.7 LOAD: AVG 0.300647 MAX 0.328642 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15793.7 LOAD: AVG 0.300647 MAX 0.318669 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15793.7 LDB: =============== DONE WITH MIGRATION ================ 15793.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42922500 -153.301 -577.659 29.2752 -577.659 60.9894 57.4314 29.2752 57.4314 -791.53 GPRESSURE: 42922500 -209.073 -518.259 -91.1408 -508.727 -70.9023 81.3336 178.686 295.631 -628.366 PRESSAVG: 42922500 -19.2013 -26.2693 57.0713 -26.2693 51.4929 31.268 57.0713 31.268 7.16962 GPRESSAVG: 42922500 -18.8594 -27.6391 55.558 -25.6068 50.3611 30.1337 56.0338 32.0937 8.35021 TIMING: 42922500 CPU: 15795, 0.00899541/step Wall: 15795, 0.00899541/step, 17.6847 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42922500 1894.1099 10485.4007 6868.2216 82.3880 -67751.0105 -701.2143 0.0000 0.0000 21897.1508 -27224.9538 309.4397 -49122.1046 -27065.3046 310.3980 -294.6136 -302.7803 310947.9732 13.1538 13.2840 PRESSURE: 42923000 161.741 -152.878 -86.9357 -152.878 56.1498 -88.016 -86.9357 -88.016 -511.193 GPRESSURE: 42923000 156.144 56.657 -164.147 -200.682 -59.2579 -180.654 -250.67 -107.492 -369.818 PRESSAVG: 42923000 2.12693 -33.9695 65.5519 -33.9695 -26.2459 -19.2709 65.5519 -19.2709 -27.396 GPRESSAVG: 42923000 2.1175 -31.6252 66.4137 -35.3964 -28.4903 -17.9205 65.1267 -18.4555 -27.9595 TIMING: 42923000 CPU: 15799.5, 0.00889717/step Wall: 15799.5, 0.00889717/step, 17.4904 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42923000 1876.9926 10299.9736 6836.6159 78.4238 -67860.6320 -451.1380 0.0000 0.0000 21720.1537 -27499.6105 306.9385 -49219.7642 -27311.0627 309.7124 -97.7672 -90.9774 312178.5256 -17.1716 -18.1108 PRESSURE: 42923500 -634.91 137.016 181.766 137.016 -120.795 13.297 181.766 13.297 60.0193 GPRESSURE: 42923500 -473.399 336.037 146.512 82.2537 -94.5693 192.041 83.0941 -89.0622 -75.6455 PRESSAVG: 42923500 -64.7375 -20.6267 8.47671 -20.6267 54.7144 18.4338 8.47671 18.4338 8.30179 GPRESSAVG: 42923500 -63.9658 -20.0127 6.72192 -19.9874 55.4008 18.4209 8.94847 19.3076 9.38288 TIMING: 42923500 CPU: 15803.9, 0.00891502/step Wall: 15803.9, 0.00891502/step, 17.5242 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42923500 1853.5453 10387.1080 6830.1652 72.8755 -67826.6430 -579.0150 0.0000 0.0000 21866.9599 -27395.0041 309.0131 -49261.9640 -27215.9897 309.3328 -231.8953 -214.5381 311471.9771 -0.5738 0.2726 LDB: ============= START OF LOAD BALANCING ============== 15807.7 LDB: ============== END OF LOAD BALANCING =============== 15807.7 LDB: =============== DONE WITH MIGRATION ================ 15807.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15808 LDB: Largest compute 2988 load 0.039519 is 13.2% of average load 0.300100 LDB: Average compute 0.011331 is 3.8% of average load 0.300100 LDB: TIME 15808 LOAD: AVG 0.3001 MAX 0.322739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15808 LOAD: AVG 0.3001 MAX 0.322739 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15808 LOAD: AVG 0.3001 MAX 0.317856 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15808 LDB: =============== DONE WITH MIGRATION ================ 15808 Info: useSync: 1 useProxySync: 0 PRESSURE: 42924000 -847.63 18.9751 180.415 18.9751 -574.201 79.9926 180.415 79.9926 -311.914 GPRESSURE: 42924000 -605.17 -20.5785 43.9494 114.74 -561.357 -56.0018 163.223 -194.665 -455.914 PRESSAVG: 42924000 -17.2959 -25.7741 -18.2968 -25.7741 47.1797 37.074 -18.2968 37.074 -12.4628 GPRESSAVG: 42924000 -14.6137 -25.9006 -18.6971 -27.8807 47.2101 35.8303 -18.2042 34.3255 -11.5585 TIMING: 42924000 CPU: 15808.4, 0.00897667/step Wall: 15808.4, 0.00897667/step, 17.6441 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42924000 1885.1509 10391.2862 6808.8610 86.9789 -67826.0277 -659.9417 0.0000 0.0000 21981.8668 -27331.8255 310.6369 -49313.6924 -27168.6543 309.2533 -577.9149 -540.8133 309700.7849 5.8070 7.0126 PRESSURE: 42924500 -156.159 120.776 -128.835 120.776 649.608 -104.141 -128.835 -104.141 -11.1948 GPRESSURE: 42924500 -108.378 -58.4 -78.4951 87.9996 540.064 -204.582 -195.896 -224.334 38.2926 PRESSAVG: 42924500 -52.4679 -2.21011 -18.5723 -2.21011 55.9807 -45.3769 -18.5723 -45.3769 1.5599 GPRESSAVG: 42924500 -52.2522 -3.02587 -18.4365 -1.0999 56.7845 -43.5846 -16.2593 -44.7131 3.71817 TIMING: 42924500 CPU: 15812.9, 0.00889834/step Wall: 15812.9, 0.00889834/step, 17.4889 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42924500 1853.3562 10360.2049 6800.8918 75.3103 -67687.0870 -699.2045 0.0000 0.0000 21875.4946 -27421.0336 309.1337 -49296.5282 -27246.7681 310.5023 160.7515 156.6594 311123.8208 1.6909 2.7502 WRITING COORDINATES TO DCD FILE AT STEP 42925000 WRITING COORDINATES TO RESTART FILE AT STEP 42925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42925000 232.994 180.104 22.1099 180.104 -386.012 -251.159 22.1099 -251.159 548.948 GPRESSURE: 42925000 313.795 6.86004 128.67 238.728 -268.512 -297.153 100.623 52.6133 448.246 PRESSAVG: 42925000 -16.096 -19.2104 -15.5665 -19.2104 7.35218 -75.8749 -15.5665 -75.8749 -8.10643 GPRESSAVG: 42925000 -15.7966 -19.0495 -14.9959 -17.3352 6.05553 -77.1955 -14.7688 -77.7239 -9.33028 TIMING: 42925000 CPU: 15817.4, 0.00898121/step Wall: 15817.4, 0.00898121/step, 17.6506 hours remaining, 3708.070312 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: 42925000 1847.4528 10322.3231 6803.5336 91.9820 -67976.7101 -507.0354 0.0000 0.0000 21942.0260 -27476.4279 310.0738 -49418.4539 -27308.7894 308.6702 131.9767 164.5097 310542.4716 -5.6168 -6.3571 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42925000 LDB: ============= START OF LOAD BALANCING ============== 15822 LDB: ============== END OF LOAD BALANCING =============== 15822 LDB: =============== DONE WITH MIGRATION ================ 15822 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15822.3 LDB: Largest compute 104 load 0.036854 is 12.3% of average load 0.300312 LDB: Average compute 0.011348 is 3.8% of average load 0.300312 LDB: TIME 15822.3 LOAD: AVG 0.300312 MAX 0.326042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15822.3 LOAD: AVG 0.300312 MAX 0.326042 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15822.3 LOAD: AVG 0.300312 MAX 0.318145 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15822.3 LDB: =============== DONE WITH MIGRATION ================ 15822.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42925500 -566.128 -58.687 389.682 -58.687 -279.029 -13.3137 389.682 -13.3137 211.506 GPRESSURE: 42925500 -426.445 -213.121 398.657 -90.015 -307.337 -17.6725 472.192 21.4053 224.243 PRESSAVG: 42925500 24.8347 -60.0803 6.23986 -60.0803 -2.52484 -27.8654 6.23986 -27.8654 24.6776 GPRESSAVG: 42925500 25.8307 -59.7218 4.69374 -60.2673 -2.92616 -28.224 5.78624 -26.4809 25.7778 TIMING: 42925500 CPU: 15821.8, 0.0089571/step Wall: 15821.8, 0.00895709/step, 17.6019 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42925500 1938.7366 10370.1966 6798.4693 84.1852 -67930.9465 -688.4031 0.0000 0.0000 21787.8882 -27639.8738 307.8956 -49427.7619 -27477.4418 308.9809 -211.2173 -169.8463 311664.3762 15.6625 16.2274 PRESSURE: 42926000 11.7351 216.252 213.039 216.252 128.618 8.20746 213.039 8.20746 63.1793 GPRESSURE: 42926000 64.365 111.822 252.928 146.354 179.36 -124.351 286.175 -80.2405 -5.7498 PRESSAVG: 42926000 -8.63938 16.9038 -41.772 16.9038 11.934 7.11189 -41.772 7.11189 4.88321 GPRESSAVG: 42926000 -8.5907 15.6072 -42.1193 18.8341 12.6275 7.88903 -41.9395 5.87282 5.43852 TIMING: 42926000 CPU: 15826.3, 0.00896054/step Wall: 15826.3, 0.00896054/step, 17.6075 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42926000 1827.2501 10420.8836 6798.1105 82.7394 -67896.2465 -551.3404 0.0000 0.0000 21696.7701 -27621.8331 306.6080 -49318.6032 -27451.2043 307.9198 67.8442 79.3250 311046.4350 2.7260 3.1584 PRESSURE: 42926500 263.15 -428.321 -190.131 -428.321 322.302 366.922 -190.131 366.922 169.352 GPRESSURE: 42926500 297.204 -203.879 -307.9 -475.119 414.775 391.503 7.78484 167.972 45.2727 PRESSAVG: 42926500 -71.1534 44.9582 10.2254 44.9582 2.82543 28.072 10.2254 28.072 -9.85005 GPRESSAVG: 42926500 -71.3419 44.6872 9.82953 43.8514 2.89224 28.3029 10.4335 29.6019 -10.953 TIMING: 42926500 CPU: 15830.8, 0.00893809/step Wall: 15830.8, 0.00893809/step, 17.5621 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42926500 1883.4143 10410.9718 6721.7483 71.3359 -67924.1385 -447.0002 0.0000 0.0000 21826.3610 -27457.3073 308.4393 -49283.6684 -27280.6478 308.8414 251.6015 252.4174 311917.8048 -26.0593 -26.4676 LDB: ============= START OF LOAD BALANCING ============== 15836.3 LDB: ============== END OF LOAD BALANCING =============== 15836.3 LDB: =============== DONE WITH MIGRATION ================ 15836.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15836.6 LDB: Largest compute 2521 load 0.037637 is 12.6% of average load 0.299227 LDB: Average compute 0.011313 is 3.8% of average load 0.299227 LDB: TIME 15836.6 LOAD: AVG 0.299227 MAX 0.329897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15836.6 LOAD: AVG 0.299227 MAX 0.329897 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15836.6 LOAD: AVG 0.299227 MAX 0.317148 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15836.6 LDB: =============== DONE WITH MIGRATION ================ 15836.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42927000 364.374 222.324 488.32 222.324 -84.77 -313.966 488.32 -313.966 93.1945 GPRESSURE: 42927000 283.967 472.286 381.286 132.637 140.866 -353.885 464.167 -410.223 13.5551 PRESSAVG: 42927000 25.5501 -12.7278 16.7306 -12.7278 -0.334929 -11.3089 16.7306 -11.3089 18.5275 GPRESSAVG: 42927000 27.015 -11.2056 16.6208 -12.5934 -0.962919 -12.0404 14.4814 -14.0647 18.9767 TIMING: 42927000 CPU: 15835.2, 0.00892015/step Wall: 15835.2, 0.00892015/step, 17.5256 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42927000 1906.3168 10322.0760 6775.5201 77.2835 -67603.8169 -692.0991 0.0000 0.0000 22001.3233 -27213.3962 310.9118 -49214.7195 -27045.4495 309.6894 124.2662 146.1294 311965.6789 14.5809 15.0096 PRESSURE: 42927500 -517.109 -83.6208 -69.2192 -83.6208 117.798 -3.57093 -69.2192 -3.57093 -443.44 GPRESSURE: 42927500 -301.699 1.7831 59.6075 -39.6111 -44.0296 -71.976 -134.382 -12.6689 -408.427 PRESSAVG: 42927500 107.359 -32.6727 -19.4169 -32.6727 -77.0609 26.797 -19.4169 26.797 9.69567 GPRESSAVG: 42927500 106.498 -33.1035 -18.6959 -32.8019 -78.0401 26.8381 -17.9351 25.5595 10.2557 TIMING: 42927500 CPU: 15839.7, 0.00894995/step Wall: 15839.7, 0.00894995/step, 17.5829 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42927500 1855.6627 10418.1723 6767.4052 88.5458 -67683.4297 -597.1508 0.0000 0.0000 21866.0131 -27284.7813 308.9997 -49150.7944 -27109.5839 309.9128 -280.9171 -251.3853 312194.6619 13.3313 12.9046 PRESSURE: 42928000 41.4091 -185.589 -73.0805 -185.589 41.4502 57.8322 -73.0805 57.8322 -801.861 GPRESSURE: 42928000 67.9962 68.0104 51.5772 -325.195 129.883 129.772 -2.92349 71.3848 -833.684 PRESSAVG: 42928000 68.9084 -28.962 -25.7795 -28.962 -73.0583 -13.4859 -25.7795 -13.4859 3.86435 GPRESSAVG: 42928000 69.2583 -28.503 -27.588 -29.1293 -71.4023 -13.943 -24.7387 -12.8179 3.88679 TIMING: 42928000 CPU: 15844.2, 0.0089176/step Wall: 15844.2, 0.0089176/step, 17.5181 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42928000 1898.0844 10219.7488 6774.9162 95.6923 -67741.3891 -607.5054 0.0000 0.0000 22000.4925 -27359.9602 310.9001 -49360.4527 -27186.8896 310.1593 -239.6674 -211.9348 312060.9144 -0.0952 0.5809 PRESSURE: 42928500 194.99 -330.249 491.52 -330.249 -86.5092 -28.6979 491.52 -28.6979 -461.363 GPRESSURE: 42928500 107.401 -279.193 422.291 -122.78 -122.979 -316.84 543.208 24.2667 -331.262 PRESSAVG: 42928500 -16.2859 14.4474 -3.74518 14.4474 -2.06529 7.56673 -3.74518 7.56673 -10.6936 GPRESSAVG: 42928500 -15.3996 12.9034 -1.93338 15.0233 -2.61014 6.65279 -2.68822 5.84173 -9.29076 TIMING: 42928500 CPU: 15848.6, 0.00887732/step Wall: 15848.6, 0.00887732/step, 17.4378 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42928500 1876.1180 10404.8078 6827.5833 91.1933 -67919.5275 -567.9645 0.0000 0.0000 22031.1590 -27256.6306 311.3334 -49287.7896 -27079.9109 310.5696 -117.6274 -115.6134 311641.2358 -9.6816 -9.1002 LDB: ============= START OF LOAD BALANCING ============== 15850.6 LDB: ============== END OF LOAD BALANCING =============== 15850.6 LDB: =============== DONE WITH MIGRATION ================ 15850.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15850.9 LDB: Largest compute 2492 load 0.039590 is 13.2% of average load 0.300212 LDB: Average compute 0.011338 is 3.8% of average load 0.300212 LDB: TIME 15850.9 LOAD: AVG 0.300212 MAX 0.33631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15850.9 LOAD: AVG 0.300212 MAX 0.33631 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15850.9 LOAD: AVG 0.300212 MAX 0.318005 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15850.9 LDB: =============== DONE WITH MIGRATION ================ 15850.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42929000 -547.057 351.003 91.1013 351.003 336.108 5.65661 91.1013 5.65661 -501.743 GPRESSURE: 42929000 -321.94 94.0653 105.695 272.659 110.919 17.9712 138.972 53.262 -405.105 PRESSAVG: 42929000 22.182 -63.1953 -51.8671 -63.1953 -37.0977 -72.4719 -51.8671 -72.4719 -23.3372 GPRESSAVG: 42929000 22.2539 -62.4859 -51.8823 -64.4127 -39.1913 -71.9955 -54.7005 -74.2633 -24.4309 TIMING: 42929000 CPU: 15853.1, 0.00900292/step Wall: 15853.1, 0.00900292/step, 17.6832 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42929000 1842.8483 10414.1134 6808.5252 83.9992 -67562.7884 -657.4201 0.0000 0.0000 21970.6000 -27100.1224 310.4776 -49070.7224 -26925.1301 310.4026 -237.5643 -205.3756 312387.1989 -12.7510 -13.7894 PRESSURE: 42929500 -652.093 -161.276 -366.216 -161.276 100.612 4.51226 -366.216 4.51226 167.383 GPRESSURE: 42929500 -595.834 -149.889 -295.51 -74.318 40.3208 61.7894 -545.454 282.582 176.614 PRESSAVG: 42929500 76.2497 17.8191 -90.5415 17.8191 -81.2756 -47.967 -90.5415 -47.967 -23.079 GPRESSAVG: 42929500 77.704 17.2747 -90.7876 18.7067 -81.1626 -46.6895 -88.7377 -47.3008 -23.5391 TIMING: 42929500 CPU: 15857.5, 0.00886966/step Wall: 15857.5, 0.00886966/step, 17.4203 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42929500 1864.5875 10432.5815 6827.0528 82.4654 -67707.2928 -567.5281 0.0000 0.0000 22096.7297 -26971.4041 312.2600 -49068.1337 -26806.7691 310.6191 -128.0325 -126.2995 311885.0801 -9.3683 -8.9992 WRITING COORDINATES TO DCD FILE AT STEP 42930000 WRITING COORDINATES TO RESTART FILE AT STEP 42930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42930000 -1034.11 -59.9478 -280.747 -59.9478 -183.912 473.521 -280.747 473.521 -292.645 GPRESSURE: 42930000 -871.853 63.6188 -179.601 70.0646 -200.913 519.064 -273.499 565.911 -331.957 PRESSAVG: 42930000 -34.8174 -20.6725 -66.0287 -20.6725 36.0409 2.69491 -66.0287 2.69491 29.8558 GPRESSAVG: 42930000 -35.8222 -21.3032 -65.5954 -21.6747 35.0305 2.90832 -67.5911 2.76662 30.6239 TIMING: 42930000 CPU: 15862, 0.00893832/step Wall: 15862, 0.00893832/step, 17.5539 hours remaining, 3708.070312 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: 42930000 1883.5581 10380.5678 6840.5784 81.6456 -67518.5092 -683.2098 0.0000 0.0000 21917.4987 -27097.8704 309.7272 -49015.3691 -26922.1325 311.0954 -503.5554 -468.2411 313031.6816 10.3598 9.9441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42930000 LDB: ============= START OF LOAD BALANCING ============== 15864.9 LDB: ============== END OF LOAD BALANCING =============== 15864.9 LDB: =============== DONE WITH MIGRATION ================ 15864.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15865.2 LDB: Largest compute 2492 load 0.038404 is 12.8% of average load 0.299530 LDB: Average compute 0.011295 is 3.8% of average load 0.299530 LDB: TIME 15865.2 LOAD: AVG 0.29953 MAX 0.326231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15865.2 LOAD: AVG 0.29953 MAX 0.326231 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15865.2 LOAD: AVG 0.29953 MAX 0.317253 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15865.2 LDB: =============== DONE WITH MIGRATION ================ 15865.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42930500 358.297 77.7512 22.2903 77.7512 -17.9881 159.629 22.2903 159.629 -24.578 GPRESSURE: 42930500 467.534 230.401 -53.9777 239.897 21.1066 305.868 145.063 103.705 -164.103 PRESSAVG: 42930500 26.8431 -55.3704 28.4282 -55.3704 -10.7525 38.1401 28.4282 38.1401 22.7621 GPRESSAVG: 42930500 26.3249 -55.4803 29.4742 -56.2263 -8.42497 37.5708 29.9789 41.2528 22.5868 TIMING: 42930500 CPU: 15866.5, 0.00890809/step Wall: 15866.5, 0.00890809/step, 17.4933 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42930500 1871.6894 10317.8508 6821.6645 84.7038 -67732.7855 -508.5525 0.0000 0.0000 22038.8615 -27106.5679 311.4423 -49145.4294 -26931.5235 310.1502 105.2436 108.1794 312137.8502 12.9509 13.4956 PRESSURE: 42931000 -270.336 51.4589 383.165 51.4589 297.764 -64.4411 383.165 -64.4411 675.958 GPRESSURE: 42931000 -79.6032 108.406 414.587 138.054 265.866 -202.519 259.437 123.761 627.278 PRESSAVG: 42931000 57.6819 -30.829 41.8749 -30.829 -109.168 28.6115 41.8749 28.6115 -12.63 GPRESSAVG: 42931000 56.6354 -32.1863 41.7767 -28.7933 -110.434 26.0807 40.4915 28.8043 -12.4091 TIMING: 42931000 CPU: 15870.9, 0.00890801/step Wall: 15870.9, 0.00890801/step, 17.4919 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42931000 1839.2794 10172.2920 6797.6298 98.7750 -67444.2641 -573.4508 0.0000 0.0000 21999.1373 -27110.6013 310.8809 -49109.7386 -26942.1462 309.6788 234.4620 271.1801 312872.5947 -21.3719 -22.0691 PRESSURE: 42931500 -31.2153 -277.752 -56.689 -277.752 162.687 -470.138 -56.689 -470.138 211.778 GPRESSURE: 42931500 86.8295 -279.646 -265.535 -117.368 197.636 -483.311 -58.079 -541.281 110.893 PRESSAVG: 42931500 97.4386 -6.82352 -9.04684 -6.82352 22.6603 14.1002 -9.04684 14.1002 -27.2422 GPRESSAVG: 42931500 97.2915 -6.5858 -8.5553 -4.31863 20.6269 13.7394 -10.335 13.119 -25.2563 TIMING: 42931500 CPU: 15875.4, 0.00895959/step Wall: 15875.4, 0.00895959/step, 17.5919 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42931500 1849.6485 10252.0406 6813.8912 81.7884 -67454.3903 -616.1407 0.0000 0.0000 21911.0475 -27162.1149 309.6361 -49073.1624 -26991.2793 310.4522 114.4163 131.7862 312250.6512 30.9523 30.8874 LDB: ============= START OF LOAD BALANCING ============== 15879.1 LDB: ============== END OF LOAD BALANCING =============== 15879.1 LDB: =============== DONE WITH MIGRATION ================ 15879.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15879.5 LDB: Largest compute 104 load 0.037649 is 12.6% of average load 0.299112 LDB: Average compute 0.011313 is 3.8% of average load 0.299112 LDB: TIME 15879.5 LOAD: AVG 0.299112 MAX 0.323568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15879.5 LOAD: AVG 0.299112 MAX 0.323568 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15879.5 LOAD: AVG 0.299112 MAX 0.316851 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15879.5 LDB: =============== DONE WITH MIGRATION ================ 15879.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42932000 -237.642 216.85 -579.648 216.85 -384.208 -582.22 -579.648 -582.22 372.949 GPRESSURE: 42932000 -98.6114 81.6084 -416.301 214.606 -268.858 -504.435 -561.401 -617.229 232.078 PRESSAVG: 42932000 -13.791 -18.2446 -65.8959 -18.2446 -21.4736 -68.7743 -65.8959 -68.7743 -3.82051 GPRESSAVG: 42932000 -12.422 -18.5573 -64.4153 -17.3 -22.0114 -70.3596 -68.4334 -66.8116 -5.92887 TIMING: 42932000 CPU: 15879.9, 0.00896532/step Wall: 15879.9, 0.00896532/step, 17.6019 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42932000 1885.4773 10458.5004 6770.6228 82.8330 -67352.4330 -693.6774 0.0000 0.0000 22264.5269 -26584.1500 314.6313 -48848.6768 -26409.0343 311.4137 -82.9671 -45.1304 312013.2259 -13.0284 -13.4541 PRESSURE: 42932500 -536.889 -340.726 -127.98 -340.726 -83.8701 -288.578 -127.98 -288.578 -424.741 GPRESSURE: 42932500 -418.234 -226.624 -131.228 -57.5208 -208.868 -279.355 -441.638 -281.311 -414.845 PRESSAVG: 42932500 72.2389 -12.0524 -45.989 -12.0524 -12.6475 -33.4484 -45.989 -33.4484 28.8924 GPRESSAVG: 42932500 72.3761 -10.3174 -46.4376 -12.4009 -12.7081 -33.5939 -47.2482 -32.9076 29.4073 TIMING: 42932500 CPU: 15884.4, 0.00893445/step Wall: 15884.4, 0.00893445/step, 17.5401 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42932500 1908.9754 10328.4610 6852.2325 95.4533 -67606.6720 -626.1059 0.0000 0.0000 22042.8299 -27004.8257 311.4984 -49047.6556 -26830.6820 313.0467 -348.5000 -347.3153 312598.9419 29.4946 29.6918 PRESSURE: 42933000 -89.2984 -166.1 125.387 -166.1 -60.6453 68.0947 125.387 68.0947 -291.578 GPRESSURE: 42933000 -214.727 -234.641 122.373 -10.3202 -114.316 172.686 114.646 -20.3788 -108.882 PRESSAVG: 42933000 21.6359 46.0353 -61.2905 46.0353 -55.1343 -39.0297 -61.2905 -39.0297 0.748451 GPRESSAVG: 42933000 18.4774 44.0162 -59.112 48.0986 -54.9009 -38.2309 -61.0242 -39.7692 -0.738243 TIMING: 42933000 CPU: 15888.9, 0.00901943/step Wall: 15888.9, 0.00901943/step, 17.7056 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42933000 1887.9516 10393.3017 6816.8978 86.8604 -67634.9312 -567.6298 0.0000 0.0000 22028.2822 -26989.2672 311.2928 -49017.5494 -26818.2998 310.3233 -147.1738 -145.9751 311951.8903 -10.9167 -12.3872 LDB: ============= START OF LOAD BALANCING ============== 15893.5 LDB: ============== END OF LOAD BALANCING =============== 15893.5 LDB: =============== DONE WITH MIGRATION ================ 15893.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15893.9 LDB: Largest compute 104 load 0.038415 is 12.8% of average load 0.300305 LDB: Average compute 0.011318 is 3.8% of average load 0.300305 LDB: TIME 15893.9 LOAD: AVG 0.300305 MAX 0.328872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15893.9 LOAD: AVG 0.300305 MAX 0.328872 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15893.9 LOAD: AVG 0.300305 MAX 0.316427 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15893.9 LDB: =============== DONE WITH MIGRATION ================ 15893.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42933500 96.7357 -114.18 249.647 -114.18 -189.33 -52.7468 249.647 -52.7468 16.1591 GPRESSURE: 42933500 230.905 8.34352 68.9839 -335.247 -168.175 -37.8369 201.031 -38.3422 -126.098 PRESSAVG: 42933500 -22.3544 8.46935 -15.5224 8.46935 11.8549 45.8255 -15.5224 45.8255 -7.12233 GPRESSAVG: 42933500 -21.8789 6.99082 -17.1982 7.77189 11.5994 44.9643 -15.4898 45.9743 -7.72358 TIMING: 42933500 CPU: 15893.4, 0.00898118/step Wall: 15893.4, 0.00898119/step, 17.6293 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42933500 1921.7715 10514.7489 6830.6927 78.3754 -67943.8363 -467.8539 0.0000 0.0000 22160.7864 -26905.3154 313.1653 -49066.1018 -26744.1982 312.3198 -25.4784 -21.1225 311142.5062 -5.8739 -6.0010 PRESSURE: 42934000 -110.432 205.574 411.092 205.574 -27.2 553.318 411.092 553.318 -135.173 GPRESSURE: 42934000 -93.728 222.269 241.956 -83.01 -132.819 473.44 338.283 511.983 -84.0268 PRESSAVG: 42934000 -6.39926 44.2225 26.9921 44.2225 40.8291 50.5491 26.9921 50.5491 17.2959 GPRESSAVG: 42934000 -7.44713 44.2575 27.4545 46.1933 39.0458 50.4521 27.2997 49.32 15.7943 TIMING: 42934000 CPU: 15897.8, 0.00897843/step Wall: 15897.8, 0.00897843/step, 17.6227 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42934000 1901.5323 10396.0301 6844.5780 88.7171 -67606.0475 -666.9785 0.0000 0.0000 22046.6201 -26995.5485 311.5519 -49042.1686 -26829.7627 312.1878 -90.9350 -103.5247 310243.9529 17.2419 15.7976 PRESSURE: 42934500 -336.376 -64.4749 -321.796 -64.4749 -339.676 155.302 -321.796 155.302 191.05 GPRESSURE: 42934500 -374.587 -157.643 -132.694 -89.8635 -208.743 96.6334 -41.8527 164.063 219.774 PRESSAVG: 42934500 33.3147 -1.00281 6.58292 -1.00281 55.7068 -16.2619 6.58292 -16.2619 39.0537 GPRESSAVG: 42934500 31.6695 0.345354 8.91765 -0.450303 54.384 -13.8656 5.31623 -15.9692 39.9032 TIMING: 42934500 CPU: 15902.3, 0.00893438/step Wall: 15902.3, 0.00893438/step, 17.535 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42934500 1883.5041 10226.8440 6838.3270 74.5549 -67508.5647 -766.4073 0.0000 0.0000 21952.1818 -27299.5603 310.2174 -49251.7421 -27126.1421 312.3200 -161.6671 -121.1854 310704.8231 42.6917 41.9856 LDB: ============= START OF LOAD BALANCING ============== 15907.8 LDB: ============== END OF LOAD BALANCING =============== 15907.8 LDB: =============== DONE WITH MIGRATION ================ 15907.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15908.2 LDB: Largest compute 137 load 0.035370 is 11.8% of average load 0.300383 LDB: Average compute 0.011345 is 3.8% of average load 0.300383 LDB: TIME 15908.2 LOAD: AVG 0.300383 MAX 0.328021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15908.2 LOAD: AVG 0.300383 MAX 0.328021 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15908.2 LOAD: AVG 0.300383 MAX 0.318336 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15908.2 LDB: =============== DONE WITH MIGRATION ================ 15908.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42935000 WRITING COORDINATES TO RESTART FILE AT STEP 42935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42935000 -67.634 308.617 165.131 308.617 -51.2584 -423.018 165.131 -423.018 465.529 GPRESSURE: 42935000 -73.6896 252.798 158.459 102.657 107.861 -267.773 141.036 -437.451 400.403 PRESSAVG: 42935000 -25.2787 -38.3367 34.0415 -38.3367 28.6191 -27.7723 34.0415 -27.7723 -4.88146 GPRESSAVG: 42935000 -26.2686 -38.4232 35.7426 -38.8958 28.2247 -26.7868 34.5263 -26.2448 -4.06175 TIMING: 42935000 CPU: 15906.8, 0.00899838/step Wall: 15906.8, 0.00899838/step, 17.6593 hours remaining, 3708.070312 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: 42935000 1928.7293 10383.3526 6839.6360 84.9874 -67843.2345 -550.2421 0.0000 0.0000 21954.5509 -27202.2204 310.2508 -49156.7712 -27022.0950 310.2006 115.5455 144.8580 309856.6552 -0.5137 -0.7019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42935000 PRESSURE: 42935500 102.272 -226.663 -129.752 -226.663 -88.5321 215.397 -129.752 215.397 -298.805 GPRESSURE: 42935500 199.788 -245.083 -334.407 -163.648 -82.8899 14.7706 -29.6565 -59.417 -285.882 PRESSAVG: 42935500 21.9964 53.6662 -8.55049 53.6662 -53.0874 2.3933 -8.55049 2.3933 -1.40585 GPRESSAVG: 42935500 22.7956 53.1936 -9.4167 54.5558 -52.2673 2.88422 -8.17704 2.59656 -1.19283 TIMING: 42935500 CPU: 15911.3, 0.00893282/step Wall: 15911.3, 0.00893282/step, 17.5294 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42935500 1884.3720 10361.0082 6835.6003 73.5761 -67704.3292 -555.9769 0.0000 0.0000 22061.7554 -27043.9940 311.7658 -49105.7494 -26883.9111 310.8197 -95.0220 -56.3281 310594.0061 -10.8323 -10.2215 PRESSURE: 42936000 220.925 330.125 -41.8219 330.125 -113.14 38.0427 -41.8219 38.0427 -98.0853 GPRESSURE: 42936000 73.5732 136.705 57.7622 167.732 33.5008 10.3766 -132.49 -64.9061 -24.2117 PRESSAVG: 42936000 70.6361 -32.7123 16.6792 -32.7123 -46.7001 34.2007 16.6792 34.2007 28.4235 GPRESSAVG: 42936000 70.6433 -33.4109 19.2307 -31.9719 -47.0696 36.6179 13.8226 32.9759 29.5572 TIMING: 42936000 CPU: 15915.8, 0.00896272/step Wall: 15915.8, 0.00896272/step, 17.5868 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42936000 1853.3335 10397.4015 6856.0037 82.7804 -67436.1077 -730.3915 0.0000 0.0000 21898.9370 -27078.0432 309.4649 -48976.9802 -26910.3101 310.4021 3.2333 27.6208 311232.6473 17.4532 17.7103 PRESSURE: 42936500 990.707 -257.761 34.3303 -257.761 -70.6047 -196.853 34.3303 -196.853 323.661 GPRESSURE: 42936500 851.332 8.9831 132.565 -336.479 -17.9662 -271.637 117.247 -279.904 428.635 PRESSAVG: 42936500 46.1498 13.7236 3.67493 13.7236 -36.7274 -86.4877 3.67493 -86.4877 -9.09664 GPRESSAVG: 42936500 45.5201 13.0792 2.37398 11.7332 -33.338 -85.9584 6.50015 -87.6954 -11.0611 TIMING: 42936500 CPU: 15920.3, 0.00901753/step Wall: 15920.3, 0.00901753/step, 17.6931 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42936500 1848.9297 10305.8239 6815.1965 85.9244 -67858.4898 -403.8521 0.0000 0.0000 21960.3219 -27246.1455 310.3324 -49206.4674 -27078.9507 310.3419 414.5878 420.6672 311524.9939 0.1086 0.3737 LDB: ============= START OF LOAD BALANCING ============== 15922.2 LDB: ============== END OF LOAD BALANCING =============== 15922.2 LDB: =============== DONE WITH MIGRATION ================ 15922.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15922.6 LDB: Largest compute 2529 load 0.037663 is 12.5% of average load 0.300266 LDB: Average compute 0.011315 is 3.8% of average load 0.300266 LDB: TIME 15922.6 LOAD: AVG 0.300266 MAX 0.32522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15922.6 LOAD: AVG 0.300266 MAX 0.32522 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15922.6 LOAD: AVG 0.300266 MAX 0.318009 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15922.6 LDB: =============== DONE WITH MIGRATION ================ 15922.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42937000 -218.346 -147.999 -122.822 -147.999 -320.928 -308.271 -122.822 -308.271 -258.339 GPRESSURE: 42937000 -109.386 12.6331 -13.5182 -309.58 -249.71 -430.795 -50.4588 -135.768 -369.344 PRESSAVG: 42937000 -37.8946 2.48526 -6.45155 2.48526 19.8942 -58.9001 -6.45155 -58.9001 10.238 GPRESSAVG: 42937000 -39.3286 2.02902 -7.12414 3.4076 18.9044 -59.8689 -7.41863 -56.6245 11.8639 TIMING: 42937000 CPU: 15924.7, 0.0089166/step Wall: 15924.7, 0.0089166/step, 17.4939 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42937000 1853.8023 10298.1728 6808.6276 84.6986 -67544.1121 -758.2760 0.0000 0.0000 21896.2838 -27360.8030 309.4274 -49257.0867 -27195.0649 309.7152 -265.8711 -242.8132 311336.4026 -2.5875 -2.8534 PRESSURE: 42937500 -76.5855 -93.9088 -7.35114 -93.9088 286.271 145.414 -7.35114 145.414 616.12 GPRESSURE: 42937500 -51.1991 -207.627 79.1208 128.519 366.797 -11.4779 -114.385 94.8937 512.472 PRESSAVG: 42937500 -17.2739 20.29 -12.4053 20.29 -11.1833 10.105 -12.4053 10.105 22.5985 GPRESSAVG: 42937500 -17.0221 22.4167 -10.2482 18.6764 -10.8085 13.3654 -10.4604 11.4779 21.2133 TIMING: 42937500 CPU: 15929.2, 0.00897809/step Wall: 15929.2, 0.00897809/step, 17.6133 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42937500 1856.8845 10215.2818 6822.7206 105.9870 -67721.4728 -535.7194 0.0000 0.0000 21930.6792 -27325.6392 309.9135 -49256.3184 -27158.7966 309.4442 275.2685 276.0233 311535.7336 -1.9529 -2.2057 PRESSURE: 42938000 -636.222 -399.569 -90.7102 -399.569 -568.204 97.3558 -90.7102 97.3558 103.408 GPRESSURE: 42938000 -570.887 -160.527 -50.6993 -326.357 -567.865 114.027 98.1153 84.1133 176.881 PRESSAVG: 42938000 17.6892 11.6823 14.8661 11.6823 -7.29485 42.4133 14.8661 42.4133 1.98146 GPRESSAVG: 42938000 17.5115 11.7036 15.1411 14.3642 -8.88281 42.2393 15.5985 41.1718 2.81258 TIMING: 42938000 CPU: 15933.7, 0.00897586/step Wall: 15933.7, 0.00897586/step, 17.6077 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42938000 1817.1450 10338.9268 6857.5466 88.7009 -67637.9218 -777.0665 0.0000 0.0000 21999.3855 -27313.2834 310.8844 -49312.6690 -27137.8977 310.4114 -367.0058 -320.6236 310249.9691 4.1253 3.8137 LDB: ============= START OF LOAD BALANCING ============== 15936.6 LDB: ============== END OF LOAD BALANCING =============== 15936.6 LDB: =============== DONE WITH MIGRATION ================ 15936.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15936.9 LDB: Largest compute 2520 load 0.035760 is 11.8% of average load 0.302268 LDB: Average compute 0.011388 is 3.8% of average load 0.302268 LDB: TIME 15936.9 LOAD: AVG 0.302268 MAX 0.330526 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15936.9 LOAD: AVG 0.302268 MAX 0.330526 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15936.9 LOAD: AVG 0.302268 MAX 0.319996 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15936.9 LDB: =============== DONE WITH MIGRATION ================ 15936.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42938500 168.547 91.0747 134.999 91.0747 75.9094 -282.57 134.999 -282.57 52.5276 GPRESSURE: 42938500 106.123 146.701 315.859 56.5993 210.695 -306.729 102.558 -3.21306 109.095 PRESSAVG: 42938500 25.3421 -11.4029 -25.0125 -11.4029 -17.2262 -10.2735 -25.0125 -10.2735 2.13368 GPRESSAVG: 42938500 24.1148 -12.6428 -23.5315 -9.92421 -17.4579 -10.5218 -25.2536 -9.95262 3.83069 TIMING: 42938500 CPU: 15938.2, 0.0089285/step Wall: 15938.2, 0.0089285/step, 17.5135 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42938500 1839.5546 10347.6511 6819.6649 89.6229 -68019.2331 -403.9632 0.0000 0.0000 21785.0562 -27541.6465 307.8556 -49326.7028 -27376.4773 309.1884 98.9948 141.9711 310442.8030 3.4165 3.4959 PRESSURE: 42939000 67.1139 -165.892 144.234 -165.892 717.906 -531.137 144.234 -531.137 -172.294 GPRESSURE: 42939000 -85.6618 -33.1787 -9.78347 -135.575 794.838 -405.084 298.787 -440.223 -36.2202 PRESSAVG: 42939000 -26.2092 34.4708 48.7486 34.4708 43.375 77.9535 48.7486 77.9535 20.5594 GPRESSAVG: 42939000 -25.305 37.9054 48.0931 32.2741 42.9665 79.4146 47.6478 75.7747 21.4236 TIMING: 42939000 CPU: 15942.6, 0.00887836/step Wall: 15942.6, 0.00887836/step, 17.4139 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42939000 1903.2440 10400.6496 6847.0307 79.8147 -68022.6846 -518.7640 0.0000 0.0000 21857.0458 -27453.6638 308.8730 -49310.7096 -27285.4422 308.5239 204.2419 224.3186 310469.1887 12.5751 13.0284 PRESSURE: 42939500 552.793 392.058 -329.989 392.058 -306.074 282.926 -329.989 282.926 -378.111 GPRESSURE: 42939500 498.845 243.801 -386.712 335.777 -281.26 192.811 -144.161 375.697 -302.176 PRESSAVG: 42939500 19.8191 0.68525 23.1485 0.68525 -8.93788 -45.9524 23.1485 -45.9524 41.506 GPRESSAVG: 42939500 20.98 1.2534 22.9442 -0.281298 -8.67669 -45.2484 22.7237 -46.2727 45.4866 TIMING: 42939500 CPU: 15947, 0.00888177/step Wall: 15947, 0.00888177/step, 17.4194 hours remaining, 3708.070312 MB of memory in use. ENERGY: 42939500 1864.0788 10342.4636 6824.2508 99.1405 -68169.3431 -346.4223 0.0000 0.0000 21866.6075 -27519.2241 309.0081 -49385.8316 -27338.9977 309.8742 -43.7972 -28.1969 311626.9184 17.4624 19.2633 LDB: ============= START OF LOAD BALANCING ============== 15950.8 LDB: ============== END OF LOAD BALANCING =============== 15950.8 LDB: =============== DONE WITH MIGRATION ================ 15950.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15951.1 LDB: Largest compute 2616 load 0.037491 is 12.5% of average load 0.299698 LDB: Average compute 0.011322 is 3.8% of average load 0.299698 LDB: TIME 15951.1 LOAD: AVG 0.299698 MAX 0.327937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3708.07 MB LDB: TIME 15951.1 LOAD: AVG 0.299698 MAX 0.327937 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: TIME 15951.1 LOAD: AVG 0.299698 MAX 0.315675 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3708.07 MB LDB: ============== END OF LOAD BALANCING =============== 15951.1 LDB: =============== DONE WITH MIGRATION ================ 15951.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42940000 WRITING COORDINATES TO RESTART FILE AT STEP 42940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42940000 440.521 50.1509 36.388 50.1509 -197.904 55.0833 36.388 55.0833 167.264 GPRESSURE: 42940000 398.43 173.881 -85.2401 102.273 -100.668 -17.8603 21.5497 280.868 89.167 PRESSAVG: 42940000 70.4763 -18.5117 16.9212 -18.5117 -32.1916 -55.2676 16.9212 -55.2676 -53.6537 GPRESSAVG: 42940000 70.5893 -17.5874 17.6003 -18.5801 -30.4641 -52.818 16.7802 -56.627 -53.9823 TIMING: 42940000 CPU: 15951.5, 0.00897115/step Wall: 15951.5, 0.00897115/step, 17.5934 hours remaining, 3714.070312 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: 42940000 1865.0288 10385.0600 6832.4357 83.9204 -67912.1570 -512.9370 0.0000 0.0000 21827.0429 -27431.6062 308.4490 -49258.6491 -27258.4053 309.5093 136.6268 128.9764 310508.1402 -5.1230 -4.6190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42940000 PRESSURE: 42940500 -344.511 316.043 -114.908 316.043 -471.413 -418.002 -114.908 -418.002 -216.48 GPRESSURE: 42940500 -286.838 258.857 67.8039 352.123 -243.07 -350.658 -104.808 -251.786 -416.535 PRESSAVG: 42940500 27.468 56.7914 -28.2531 56.7914 -42.4912 25.038 -28.2531 25.038 -3.44175 GPRESSAVG: 42940500 27.0004 57.6316 -27.7015 57.646 -42.6266 23.6138 -29.8048 26.0676 -3.30932 TIMING: 42940500 CPU: 15956.1, 0.00910357/step Wall: 15956.1, 0.00910357/step, 17.8518 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42940500 1894.1306 10348.1406 6815.4223 76.8102 -67424.0872 -812.1599 0.0000 0.0000 21973.3892 -27128.3543 310.5171 -49101.7435 -26949.2690 310.3525 -344.1349 -315.4811 311355.8524 -6.1550 -6.3118 PRESSURE: 42941000 -191.004 261.585 -299.542 261.585 -62.5822 -255.715 -299.542 -255.715 -2.48414 GPRESSURE: 42941000 -121.709 239.09 -480.566 252.62 -56.704 -408.406 -357.711 -289.91 -2.66166 PRESSAVG: 42941000 -36.0317 8.83392 53.0868 8.83392 -44.3931 5.34175 53.0868 5.34175 24.4374 GPRESSAVG: 42941000 -33.6754 8.56675 53.6813 6.93755 -44.3604 5.82548 54.1701 5.68115 24.3718 TIMING: 42941000 CPU: 15960.5, 0.00891569/step Wall: 15960.5, 0.00891569/step, 17.4822 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42941000 1883.0757 10331.3808 6805.6276 86.3702 -67627.6959 -625.3165 0.0000 0.0000 22002.0117 -27144.5464 310.9215 -49146.5581 -26969.9341 310.5358 -85.3567 -60.3582 312380.7469 -18.6625 -17.8880 LDB: ============= START OF LOAD BALANCING ============== 15965.2 LDB: ============== END OF LOAD BALANCING =============== 15965.2 LDB: =============== DONE WITH MIGRATION ================ 15965.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15965.5 LDB: Largest compute 2492 load 0.037163 is 12.3% of average load 0.300934 LDB: Average compute 0.011350 is 3.8% of average load 0.300934 LDB: TIME 15965.5 LOAD: AVG 0.300934 MAX 0.323439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 15965.5 LOAD: AVG 0.300934 MAX 0.323439 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 15965.5 LOAD: AVG 0.300934 MAX 0.318609 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 15965.5 LDB: =============== DONE WITH MIGRATION ================ 15965.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42941500 254.584 114.381 48.9384 114.381 -683.645 434.51 48.9384 434.51 44.9931 GPRESSURE: 42941500 194.317 208.506 105.073 14.6361 -338.645 313.026 106.649 233.094 -235.084 PRESSAVG: 42941500 23.8473 62.1888 39.4343 62.1888 -31.0353 -21.9313 39.4343 -21.9313 -8.26759 GPRESSAVG: 42941500 25.9018 62.4986 38.9791 60.644 -30.3954 -22.1596 37.9454 -20.7235 -8.97826 TIMING: 42941500 CPU: 15965, 0.00894749/step Wall: 15965, 0.00894749/step, 17.5433 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42941500 1857.6548 10276.6047 6852.2333 81.5398 -67605.2791 -686.3765 0.0000 0.0000 21915.4953 -27308.1276 309.6989 -49223.6229 -27129.0513 310.9553 -128.0225 -126.4707 312317.5451 -5.1518 -4.4906 PRESSURE: 42942000 -51.9458 78.6385 115.341 78.6385 -578.838 117.39 115.341 117.39 -446.159 GPRESSURE: 42942000 50.3605 131.365 185.811 85.7893 -679.954 158.77 23.429 -232.829 -383.15 PRESSAVG: 42942000 33.493 -2.07522 -27.1159 -2.07522 -18.3038 -17.5876 -27.1159 -17.5876 -0.582152 GPRESSAVG: 42942000 32.9326 -1.13055 -27.0253 -2.13508 -20.326 -19.3064 -26.7725 -19.6358 0.710037 TIMING: 42942000 CPU: 15969.5, 0.00891553/step Wall: 15969.5, 0.00891553/step, 17.4794 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42942000 1949.8136 10367.8175 6812.5722 83.1802 -67320.1588 -947.3916 0.0000 0.0000 21929.4440 -27124.7230 309.8960 -49054.1669 -26946.8062 311.2876 -358.9809 -337.5811 311360.1164 4.8690 4.4389 PRESSURE: 42942500 -236.186 -57.8381 264.03 -57.8381 -512.479 359.716 264.03 359.716 -45.9165 GPRESSURE: 42942500 -160.215 17.4482 91.0031 51.1616 -436.225 443.219 207.762 245.908 -122.352 PRESSAVG: 42942500 -22.7337 34.3359 14.4751 34.3359 -49.3858 -43.0129 14.4751 -43.0129 -6.45179 GPRESSAVG: 42942500 -20.8966 35.0723 10.3865 33.9629 -48.4275 -43.5233 14.8295 -38.6777 -9.45921 TIMING: 42942500 CPU: 15973.9, 0.00886535/step Wall: 15973.9, 0.00886535/step, 17.3798 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42942500 1858.4940 10391.0126 6832.7879 87.9219 -67935.2605 -589.3571 0.0000 0.0000 21990.2575 -27364.1437 310.7554 -49354.4012 -27185.8516 310.3701 -264.8605 -239.5973 311041.7452 -26.1904 -26.2611 LDB: ============= START OF LOAD BALANCING ============== 15979.4 LDB: ============== END OF LOAD BALANCING =============== 15979.4 LDB: =============== DONE WITH MIGRATION ================ 15979.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15979.8 LDB: Largest compute 2566 load 0.036630 is 12.2% of average load 0.300910 LDB: Average compute 0.011376 is 3.8% of average load 0.300910 LDB: TIME 15979.8 LOAD: AVG 0.30091 MAX 0.334216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 15979.8 LOAD: AVG 0.30091 MAX 0.334216 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 15979.8 LOAD: AVG 0.30091 MAX 0.318817 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 15979.8 LDB: =============== DONE WITH MIGRATION ================ 15979.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42943000 477.931 -59.2666 -95.3607 -59.2666 240.282 -441.68 -95.3607 -441.68 -398.908 GPRESSURE: 42943000 428.913 -135.954 -240.916 55.5767 368.063 -287.495 205.32 -307.904 -399.038 PRESSAVG: 42943000 -11.9938 -74.9079 -4.21388 -74.9079 -13.4038 35.9817 -4.21388 35.9817 -10.4385 GPRESSAVG: 42943000 -12.463 -73.9009 -1.76853 -75.3668 -11.9747 35.9356 -1.72329 35.8159 -9.56552 TIMING: 42943000 CPU: 15978.4, 0.00893882/step Wall: 15978.4, 0.00893882/step, 17.5226 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42943000 1856.1275 10363.4906 6830.9280 94.1488 -67685.4511 -677.4567 0.0000 0.0000 22103.4745 -27114.7385 312.3554 -49218.2129 -26932.1741 310.5705 106.4349 132.6461 310299.0732 -11.9454 -11.3344 PRESSURE: 42943500 67.6324 -254.97 -12.9002 -254.97 -1055.64 23.1772 -12.9002 23.1772 -92.2631 GPRESSURE: 42943500 -102.015 12.9789 38.3144 -485.623 -961.709 176.74 -211.202 -43.4035 58.727 PRESSAVG: 42943500 0.0424244 -8.11134 49.008 -8.11134 16.3027 40.8466 49.008 40.8466 -2.88824 GPRESSAVG: 42943500 2.37473 -7.98162 50.8012 -9.37076 15.7244 41.5571 47.9096 42.9534 -2.84471 TIMING: 42943500 CPU: 15982.8, 0.00893182/step Wall: 15982.8, 0.00893181/step, 17.5076 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42943500 1932.5503 10269.4242 6822.8863 84.6229 -67900.1735 -478.2550 0.0000 0.0000 22071.9324 -27197.0124 311.9096 -49268.9448 -27014.3632 311.3504 -360.0910 -334.9992 310516.0360 4.4856 5.0848 PRESSURE: 42944000 198.292 -32.813 27.7192 -32.813 -80.1408 171.586 27.7192 171.586 -342.573 GPRESSURE: 42944000 120.669 14.4679 142.324 49.9676 96.3696 66.1561 84.3847 181.979 -353.714 PRESSAVG: 42944000 22.4112 -41.9664 12.1728 -41.9664 36.2687 -19.6678 12.1728 -19.6678 -8.78806 GPRESSAVG: 42944000 25.1549 -42.8354 11.4565 -41.5729 36.1323 -19.918 12.8754 -21.3715 -9.7762 TIMING: 42944000 CPU: 15987.3, 0.00892912/step Wall: 15987.3, 0.00892912/step, 17.5011 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42944000 1870.1773 10347.3693 6771.9918 88.1931 -67769.2276 -607.0100 0.0000 0.0000 22032.8859 -27265.6201 311.3578 -49298.5061 -27089.6100 310.0940 -74.8072 -45.5587 312235.6193 16.6306 17.1703 PRESSURE: 42944500 367.677 -45.5566 96.5808 -45.5566 -78.5466 -86.7599 96.5808 -86.7599 -287.055 GPRESSURE: 42944500 334.087 -89.0104 146.739 -5.44722 27.1768 -53.4159 93.114 105.179 -271.664 PRESSAVG: 42944500 31.69 -88.6012 -36.7434 -88.6012 7.55203 8.99391 -36.7434 8.99391 -23.6653 GPRESSAVG: 42944500 30.8385 -89.2219 -37.0857 -90.4867 8.08188 6.94747 -36.7529 8.48469 -23.047 TIMING: 42944500 CPU: 15991.7, 0.0088752/step Wall: 15991.7, 0.0088752/step, 17.3942 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42944500 1885.5014 10350.4163 6856.8844 87.6402 -67805.4170 -622.3592 0.0000 0.0000 22151.3043 -27096.0296 313.0313 -49247.3339 -26914.5801 310.5816 0.6916 29.8665 311697.2044 5.1922 5.2911 LDB: ============= START OF LOAD BALANCING ============== 15993.7 LDB: ============== END OF LOAD BALANCING =============== 15993.7 LDB: =============== DONE WITH MIGRATION ================ 15993.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 15994 LDB: Largest compute 2616 load 0.036278 is 12.1% of average load 0.300672 LDB: Average compute 0.011332 is 3.8% of average load 0.300672 LDB: TIME 15994 LOAD: AVG 0.300672 MAX 0.326918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 15994.1 LOAD: AVG 0.300672 MAX 0.326918 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 15994.1 LOAD: AVG 0.300672 MAX 0.318118 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 15994.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15994.1 WRITING COORDINATES TO DCD FILE AT STEP 42945000 WRITING COORDINATES TO RESTART FILE AT STEP 42945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42945000 -554.388 158.607 -171.548 158.607 -570.169 -98.7703 -171.548 -98.7703 -685.84 GPRESSURE: 42945000 -591.916 280.05 -148.611 359.491 -571.219 -28.0248 13.0292 -76.8623 -596.349 PRESSAVG: 42945000 6.63719 13.8409 -75.6573 13.8409 -25.8363 -34.9951 -75.6573 -34.9951 -5.3225 GPRESSAVG: 42945000 6.0131 12.071 -75.5732 14.422 -27.2357 -35.1304 -77.7525 -36.2533 -5.98758 TIMING: 42945000 CPU: 15996.2, 0.00899883/step Wall: 15996.2, 0.00899883/step, 17.6352 hours remaining, 3714.070312 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: 42945000 1889.1295 10202.9813 6862.9826 79.2561 -67809.5253 -645.1921 0.0000 0.0000 22037.1493 -27383.2186 311.4181 -49420.3679 -27209.5884 310.6954 -603.4655 -586.4946 310629.5170 -8.1739 -9.0700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42945000 PRESSURE: 42945500 68.6435 -265.526 238.237 -265.526 -38.1409 -13.8462 238.237 -13.8462 -156.713 GPRESSURE: 42945500 -2.11537 -201.151 147.888 -247.189 53.879 112.375 2.82956 291.625 -147.929 PRESSAVG: 42945500 8.00448 2.93823 -14.877 2.93823 38.0927 -47.0075 -14.877 -47.0075 -22.1121 GPRESSAVG: 42945500 7.975 3.09853 -13.0654 3.4263 39.0224 -46.29 -14.8302 -47.9472 -22.5844 TIMING: 42945500 CPU: 16000.7, 0.00895369/step Wall: 16000.7, 0.00895369/step, 17.5455 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42945500 1885.7550 10328.8360 6782.2219 76.2008 -67822.7278 -556.1481 0.0000 0.0000 21920.2825 -27385.5797 309.7666 -49305.8622 -27213.3293 310.0830 -42.0703 -32.0550 311393.2833 7.9950 8.1376 PRESSURE: 42946000 800.084 545.862 -72.1467 545.862 -0.76953 -471.861 -72.1467 -471.861 155.947 GPRESSURE: 42946000 801.725 447.577 -22.4893 432.858 89.3498 -327.164 84.1135 -289.088 109.944 PRESSAVG: 42946000 -0.790562 -45.2495 -15.1908 -45.2495 68.5751 0.414714 -15.1908 0.414714 -13.8008 GPRESSAVG: 42946000 -0.472886 -45.1177 -16.2396 -45.7643 68.0995 -0.0954165 -15.1789 -0.134417 -14.3425 TIMING: 42946000 CPU: 16005.2, 0.00898453/step Wall: 16005.2, 0.00898453/step, 17.6047 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42946000 1907.6226 10243.5145 6745.7524 82.5188 -67734.2593 -634.7907 0.0000 0.0000 21989.9988 -27399.6428 310.7518 -49389.6416 -27230.1405 310.8856 318.4204 333.6731 310798.9642 17.9946 17.7613 LDB: ============= START OF LOAD BALANCING ============== 16008.1 LDB: ============== END OF LOAD BALANCING =============== 16008.1 LDB: =============== DONE WITH MIGRATION ================ 16008.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16008.4 LDB: Largest compute 280 load 0.035958 is 12.0% of average load 0.300046 LDB: Average compute 0.011331 is 3.8% of average load 0.300046 LDB: TIME 16008.4 LOAD: AVG 0.300046 MAX 0.32261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16008.4 LOAD: AVG 0.300046 MAX 0.32261 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16008.4 LOAD: AVG 0.300046 MAX 0.31763 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16008.4 LDB: =============== DONE WITH MIGRATION ================ 16008.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42946500 337.082 -189.996 -314.755 -189.996 -226.052 192.455 -314.755 192.455 -185.714 GPRESSURE: 42946500 240.111 -172.661 -312.867 -312.403 -66.613 171.851 -93.052 152.674 -191.991 PRESSAVG: 42946500 -60.9344 -64.9917 8.9477 -64.9917 94.4471 -20.9953 8.9477 -20.9953 -17.4702 GPRESSAVG: 42946500 -59.8899 -64.1511 7.42993 -65.397 93.6319 -21.8253 8.75453 -19.796 -17.5002 TIMING: 42946500 CPU: 16009.7, 0.00891487/step Wall: 16009.7, 0.00891487/step, 17.467 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42946500 1836.8113 10341.7432 6841.5285 75.4600 -67739.5698 -638.2104 0.0000 0.0000 22077.5741 -27204.6632 311.9893 -49282.2373 -27026.9743 310.8422 -24.8946 -6.1643 310857.2567 5.3475 5.4139 PRESSURE: 42947000 215.907 -362.857 40.9239 -362.857 166.138 -86.5414 40.9239 -86.5414 -248.669 GPRESSURE: 42947000 120.077 -254.98 62.8321 -353.381 252.363 -50.8558 36.3248 6.37525 -221.153 PRESSAVG: 42947000 -55.2979 -56.9023 10.5165 -56.9023 81.766 -54.0775 10.5165 -54.0775 1.51935 GPRESSAVG: 42947000 -55.0704 -57.5422 8.83038 -57.4686 81.8141 -53.6352 13.7964 -54.1006 1.90066 TIMING: 42947000 CPU: 16014.2, 0.00897912/step Wall: 16014.2, 0.00897912/step, 17.5916 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42947000 1817.5340 10304.4227 6793.9886 76.1780 -67835.2198 -657.1151 0.0000 0.0000 21937.2968 -27562.9148 310.0070 -49500.2116 -27390.3046 309.9920 44.4588 50.4288 308715.2558 9.3292 9.5481 PRESSURE: 42947500 -612.577 385.576 -8.50348 385.576 -632.791 -473.318 -8.50348 -473.318 187.092 GPRESSURE: 42947500 -568.827 293.223 -41.445 65.2202 -533.709 -476.056 -26.435 -420.001 178.65 PRESSAVG: 42947500 14.9734 32.3944 -34.1219 32.3944 -27.6844 -51.9607 -34.1219 -51.9607 21.6285 GPRESSAVG: 42947500 16.7485 31.5143 -31.8187 35.0494 -26.6632 -51.7383 -33.6667 -54.3025 19.2129 TIMING: 42947500 CPU: 16018.6, 0.00891634/step Wall: 16018.6, 0.00891634/step, 17.4674 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42947500 1912.5311 10411.7545 6800.9287 83.0363 -67729.4698 -706.0232 0.0000 0.0000 21850.6401 -27376.6023 308.7824 -49227.2424 -27212.5712 309.1247 -352.7584 -307.9619 310157.4233 2.9725 3.0994 LDB: ============= START OF LOAD BALANCING ============== 16022.4 LDB: ============== END OF LOAD BALANCING =============== 16022.4 LDB: =============== DONE WITH MIGRATION ================ 16022.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16022.7 LDB: Largest compute 96 load 0.036894 is 12.3% of average load 0.301070 LDB: Average compute 0.011392 is 3.8% of average load 0.301070 LDB: TIME 16022.7 LOAD: AVG 0.30107 MAX 0.321039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16022.7 LOAD: AVG 0.30107 MAX 0.321039 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16022.7 LOAD: AVG 0.30107 MAX 0.319071 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16022.7 LDB: =============== DONE WITH MIGRATION ================ 16022.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42948000 434.417 9.494 -403.759 9.494 -49.8395 82.125 -403.759 82.125 -249.712 GPRESSURE: 42948000 583.305 35.4191 -410.407 -302.988 -40.3464 17.7953 -301.071 70.5926 -372.156 PRESSAVG: 42948000 27.4891 -49.5863 -9.09843 -49.5863 -34.9133 -43.2549 -9.09843 -43.2549 41.9852 GPRESSAVG: 42948000 28.0766 -47.6268 -12.2065 -51.3386 -34.4354 -41.9592 -11.1124 -43.3306 41.6745 TIMING: 42948000 CPU: 16023.1, 0.0089759/step Wall: 16023.1, 0.0089759/step, 17.5828 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42948000 1886.2597 10385.8004 6830.5570 87.6871 -67838.0342 -621.4057 0.0000 0.0000 22094.7238 -27174.4120 312.2317 -49269.1358 -26997.0541 312.1146 44.9552 56.9340 311528.5442 11.5203 11.7719 PRESSURE: 42948500 -420.108 200.793 -11.8558 200.793 -183.561 -101.546 -11.8558 -101.546 -106.884 GPRESSURE: 42948500 -329.205 22.347 -236.87 137.528 -175.331 -95.9256 138.058 67.3041 -130.195 PRESSAVG: 42948500 -81.5004 -62.7657 -28.2935 -62.7657 63.5222 -30.1662 -28.2935 -30.1662 -18.59 GPRESSAVG: 42948500 -82.7882 -62.9174 -25.5416 -62.4242 62.3919 -30.0364 -30.3981 -29.1313 -17.8225 TIMING: 42948500 CPU: 16027.6, 0.00894459/step Wall: 16027.6, 0.00894459/step, 17.5202 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42948500 1907.4399 10390.8033 6804.4035 85.2427 -67568.9785 -760.5595 0.0000 0.0000 21859.2627 -27282.3859 308.9043 -49141.6486 -27106.2622 311.4295 -236.8506 -211.5769 311231.1458 -12.1894 -12.7396 PRESSURE: 42949000 217.49 -177.175 -91.303 -177.175 239.206 -54.5782 -91.303 -54.5782 -345.929 GPRESSURE: 42949000 172.427 -121.956 -57.1421 -327.289 386.189 -201.129 -7.08377 -21.6041 -337.506 PRESSAVG: 42949000 -32.5966 58.8044 4.0281 58.8044 23.9629 -10.1733 4.0281 -10.1733 4.82866 GPRESSAVG: 42949000 -31.2165 59.8259 4.32662 59.5342 24.7004 -10.5926 6.04191 -8.74082 4.01528 TIMING: 42949000 CPU: 16032.1, 0.00899881/step Wall: 16032.1, 0.00899881/step, 17.6252 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42949000 1926.4836 10418.3582 6820.7642 85.3647 -67649.7138 -732.5248 0.0000 0.0000 22010.4907 -27120.7773 311.0414 -49131.2680 -26947.4529 311.5531 36.9223 73.7034 310269.5480 -1.2683 -0.8336 LDB: ============= START OF LOAD BALANCING ============== 16036.7 LDB: ============== END OF LOAD BALANCING =============== 16036.7 LDB: =============== DONE WITH MIGRATION ================ 16036.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16037.1 LDB: Largest compute 100 load 0.039202 is 13.1% of average load 0.299514 LDB: Average compute 0.011355 is 3.8% of average load 0.299514 LDB: TIME 16037.1 LOAD: AVG 0.299514 MAX 0.327278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16037.1 LOAD: AVG 0.299514 MAX 0.327278 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16037.1 LOAD: AVG 0.299514 MAX 0.317461 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16037.1 LDB: =============== DONE WITH MIGRATION ================ 16037.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42949500 259.658 98.5936 -128.375 98.5936 365.116 151.984 -128.375 151.984 79.0392 GPRESSURE: 42949500 246.971 58.9081 59.2785 16.2338 389.083 264.174 -226.403 107.871 132.189 PRESSAVG: 42949500 -17.5317 -7.12703 -47.7159 -7.12703 1.9316 -58.6305 -47.7159 -58.6305 -38.9858 GPRESSAVG: 42949500 -18.6314 -7.04218 -48.1724 -8.21741 2.2556 -56.4523 -47.8444 -59.721 -38.3907 TIMING: 42949500 CPU: 16036.6, 0.00898434/step Wall: 16036.6, 0.00898434/step, 17.5956 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42949500 1919.9030 10305.1568 6828.5587 78.6250 -67770.4836 -575.1275 0.0000 0.0000 22038.1391 -27175.2285 311.4321 -49213.3676 -27006.1643 310.0390 234.6044 256.0808 309254.6690 -18.1953 -18.2555 WRITING COORDINATES TO DCD FILE AT STEP 42950000 WRITING COORDINATES TO RESTART FILE AT STEP 42950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42950000 206.63 -113.38 289.385 -113.38 -207.92 -37.8451 289.385 -37.8451 -114.3 GPRESSURE: 42950000 -46.9472 -15.3142 349.696 -36.4564 -206.081 181.737 239.769 -13.9407 141.204 PRESSAVG: 42950000 -21.0544 0.112118 66.0174 0.112118 85.3066 57.1166 66.0174 57.1166 19.4023 GPRESSAVG: 42950000 -19.7439 2.0474 65.2522 2.15326 86.2048 55.7821 66.4827 55.4927 19.569 TIMING: 42950000 CPU: 16041.1, 0.00899869/step Wall: 16041.1, 0.00899868/step, 17.6224 hours remaining, 3714.070312 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: 42950000 1931.5043 10362.7211 6780.0591 84.8450 -67820.6779 -575.6853 0.0000 0.0000 21800.9063 -27436.3273 308.0796 -49237.2336 -27275.6278 310.6478 -38.5298 -37.2746 310234.0902 27.8848 28.6766 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42950000 PRESSURE: 42950500 626.642 136.714 240.506 136.714 169.486 60.6983 240.506 60.6983 376.381 GPRESSURE: 42950500 452.512 150.546 92.0367 106.917 259.085 -124.032 149.083 137.347 543.464 PRESSAVG: 42950500 -34.1725 34.8016 38.0455 34.8016 60.3915 4.27998 38.0455 4.27998 -48.2699 GPRESSAVG: 42950500 -31.5505 33.1197 38.2727 33.9646 59.8787 4.87019 36.1473 2.86687 -48.4037 TIMING: 42950500 CPU: 16045.5, 0.00888603/step Wall: 16045.5, 0.00888604/step, 17.4006 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42950500 1899.9572 10394.8322 6845.4120 84.0941 -68186.1610 -398.2978 0.0000 0.0000 21892.7289 -27467.4344 309.3772 -49360.1633 -27306.5961 309.8124 390.8365 418.3535 310873.5028 -7.3503 -6.6919 LDB: ============= START OF LOAD BALANCING ============== 16051 LDB: ============== END OF LOAD BALANCING =============== 16051 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16051 LDB: ============= START OF LOAD BALANCING ============== 16051.4 LDB: Largest compute 2535 load 0.035247 is 11.7% of average load 0.300673 LDB: Average compute 0.011356 is 3.8% of average load 0.300673 LDB: TIME 16051.4 LOAD: AVG 0.300673 MAX 0.320151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16051.4 LOAD: AVG 0.300673 MAX 0.320151 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16051.4 LOAD: AVG 0.300673 MAX 0.318643 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16051.4 LDB: =============== DONE WITH MIGRATION ================ 16051.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42951000 27.113 493.858 57.2141 493.858 -161.367 -148.9 57.2141 -148.9 99.1183 GPRESSURE: 42951000 152.499 427.295 127.929 476.812 -176.471 -54.2922 -15.1978 -169.232 39.4362 PRESSAVG: 42951000 -63.5502 -13.3646 25.1285 -13.3646 139.758 -1.22798 25.1285 -1.22798 -0.100535 GPRESSAVG: 42951000 -62.4139 -15.413 24.5233 -11.0996 139.842 -2.21419 24.2178 1.16507 0.933872 TIMING: 42951000 CPU: 16050, 0.00896053/step Wall: 16050, 0.00896053/step, 17.5452 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42951000 1839.2385 10316.0091 6851.2204 84.1612 -68102.2928 -579.6807 0.0000 0.0000 21957.6039 -27633.7404 310.2940 -49591.3443 -27467.2670 309.2186 -11.7120 5.1548 310235.4432 25.3691 26.1206 PRESSURE: 42951500 -824.125 -333.7 230.608 -333.7 126.549 115.652 230.608 115.652 -38.806 GPRESSURE: 42951500 -850.151 -350.196 137.758 -309.15 176.125 106.161 155.061 147.67 36.8809 PRESSAVG: 42951500 -74.8678 30.714 -18.0535 30.714 108.798 25.0264 -18.0535 25.0264 -23.9855 GPRESSAVG: 42951500 -76.8023 30.682 -17.1105 31.2342 108.697 23.5657 -18.6883 26.192 -23.2385 TIMING: 42951500 CPU: 16054.5, 0.00893382/step Wall: 16054.5, 0.00893382/step, 17.4917 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42951500 1850.7807 10293.5371 6817.0826 74.1991 -67855.1148 -587.4762 0.0000 0.0000 22015.9123 -27391.0793 311.1180 -49406.9916 -27213.7569 309.9833 -245.4609 -212.3816 311753.8230 3.3149 2.8853 PRESSURE: 42952000 -534.468 142.433 -199.634 142.433 157.362 196.075 -199.634 196.075 490.337 GPRESSURE: 42952000 -442.787 -1.88345 -352.202 16.5344 60.3652 253.599 -80.3144 -134.571 469.157 PRESSAVG: 42952000 -105.436 40.9442 -7.75295 40.9442 61.5197 30.1724 -7.75295 30.1724 8.43727 GPRESSAVG: 42952000 -106.399 41.9138 -8.99577 38.9827 61.0966 29.739 -5.91957 27.1273 8.84122 TIMING: 42952000 CPU: 16058.9, 0.00889773/step Wall: 16058.9, 0.00889773/step, 17.4198 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42952000 1864.4870 10246.3140 6775.7685 96.0835 -67932.6520 -663.0025 0.0000 0.0000 22031.6744 -27581.3271 311.3407 -49613.0016 -27404.9762 309.0895 37.7437 28.9117 311587.6521 -11.8265 -12.1538 PRESSURE: 42952500 -46.2288 -80.6666 216.046 -80.6666 790.671 276.031 216.046 276.031 -36.8171 GPRESSURE: 42952500 68.348 -147.194 269.133 45.8797 774.179 265.52 65.9423 190.256 -162.748 PRESSAVG: 42952500 -133.89 36.3714 -38.1607 36.3714 97.538 16.801 -38.1607 16.801 21.3889 GPRESSAVG: 42952500 -133.126 34.4234 -37.5191 35.4566 98.131 17.5097 -39.7853 15.7452 21.5467 TIMING: 42952500 CPU: 16063.4, 0.00893313/step Wall: 16063.4, 0.00893313/step, 17.4878 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42952500 1879.8492 10399.8939 6825.6159 82.2815 -67866.2035 -504.7487 0.0000 0.0000 21649.1722 -27534.1395 305.9354 -49183.3117 -27363.5639 308.9712 235.8752 226.5932 310494.7822 -4.9877 -4.4828 LDB: ============= START OF LOAD BALANCING ============== 16065.3 LDB: ============== END OF LOAD BALANCING =============== 16065.3 LDB: =============== DONE WITH MIGRATION ================ 16065.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16065.7 LDB: Largest compute 2528 load 0.040946 is 13.6% of average load 0.300475 LDB: Average compute 0.011368 is 3.8% of average load 0.300475 LDB: TIME 16065.7 LOAD: AVG 0.300475 MAX 0.32022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16065.7 LOAD: AVG 0.300475 MAX 0.32022 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16065.7 LOAD: AVG 0.300475 MAX 0.318383 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16065.7 LDB: =============== DONE WITH MIGRATION ================ 16065.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42953000 -240.799 187.293 -100.185 187.293 -148.794 -409.404 -100.185 -409.404 -327.082 GPRESSURE: 42953000 -283.758 191.007 -45.9341 184.924 -55.0054 -427.091 -192.679 -364.861 -298.206 PRESSAVG: 42953000 -63.8527 -4.92248 2.02969 -4.92248 118.938 43.2992 2.02969 43.2992 5.20835 GPRESSAVG: 42953000 -63.0385 -4.83949 3.23334 -6.06144 118.78 43.0076 3.71645 44.1463 6.09026 TIMING: 42953000 CPU: 16067.8, 0.00893114/step Wall: 16067.8, 0.00893114/step, 17.4827 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42953000 1861.9481 10310.3004 6860.2609 89.5214 -68051.4123 -407.2319 0.0000 0.0000 21869.7410 -27466.8724 309.0524 -49336.6134 -27297.8424 309.7663 -238.8918 -212.3231 311756.9020 20.0977 20.6107 PRESSURE: 42953500 -655.55 -384.446 -278.015 -384.446 -217.897 434.38 -278.015 434.38 -215.042 GPRESSURE: 42953500 -628.184 -222.765 -428.861 -570.883 -214.696 463.981 -308.768 343.528 -251.723 PRESSAVG: 42953500 -41.9421 -77.1562 51.1308 -77.1562 78.7515 -9.45997 51.1308 -9.45997 9.7072 GPRESSAVG: 42953500 -42.4504 -76.4844 51.1452 -75.7352 79.123 -8.29979 50.0612 -8.6871 9.26432 TIMING: 42953500 CPU: 16072.3, 0.00886599/step Wall: 16072.3, 0.00886599/step, 17.3539 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42953500 1916.4486 10459.2738 6874.2587 85.2048 -67668.2926 -651.5012 0.0000 0.0000 21988.8081 -26995.7998 310.7350 -48984.6080 -26819.1603 310.8343 -362.8295 -364.8679 311480.2850 15.5055 15.3123 PRESSURE: 42954000 260.855 112.652 349.722 112.652 -409.689 160.545 349.722 160.545 -62.2725 GPRESSURE: 42954000 119.17 -186.146 508.224 69.1337 -295.466 -25.5689 299.426 161.53 -9.31207 PRESSAVG: 42954000 -33.3982 -14.2426 5.06888 -14.2426 -3.38965 45.6738 5.06888 45.6738 5.67697 GPRESSAVG: 42954000 -32.7597 -12.5092 3.7076 -15.1555 -2.19633 46.4854 5.35909 44.3112 5.02132 TIMING: 42954000 CPU: 16076.7, 0.00891685/step Wall: 16076.7, 0.00891685/step, 17.4522 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42954000 1852.1162 10357.6225 6826.2304 91.9560 -67627.6952 -741.9989 0.0000 0.0000 21776.3541 -27465.4148 307.7327 -49241.7689 -27293.3989 310.1338 -70.3690 -61.8694 311487.2010 -10.3703 -9.9782 LDB: ============= START OF LOAD BALANCING ============== 16079.6 LDB: ============== END OF LOAD BALANCING =============== 16079.6 LDB: =============== DONE WITH MIGRATION ================ 16079.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16079.9 LDB: Largest compute 2765 load 0.036880 is 12.3% of average load 0.300217 LDB: Average compute 0.011336 is 3.8% of average load 0.300217 LDB: TIME 16079.9 LOAD: AVG 0.300217 MAX 0.332707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16079.9 LOAD: AVG 0.300217 MAX 0.332707 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16079.9 LOAD: AVG 0.300217 MAX 0.316923 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16079.9 LDB: =============== DONE WITH MIGRATION ================ 16079.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42954500 -137.189 -119.099 -256.964 -119.099 -414.93 -81.083 -256.964 -81.083 2.71007 GPRESSURE: 42954500 -60.5743 -250.936 -138.475 -162.119 -502.256 -25.9865 -349.095 -100.112 57.4806 PRESSAVG: 42954500 44.4479 -41.8817 10.877 -41.8817 -3.86547 11.3752 10.877 11.3752 23.3574 GPRESSAVG: 42954500 43.2125 -41.9449 12.1675 -42.0237 -2.53591 10.3365 8.16048 11.1323 21.7471 TIMING: 42954500 CPU: 16081.2, 0.00891467/step Wall: 16081.2, 0.00891467/step, 17.4468 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42954500 1909.1666 10311.8139 6846.8917 85.4032 -67692.0174 -593.8082 0.0000 0.0000 21937.3359 -27195.2143 310.0076 -49132.5502 -27024.6331 310.1045 -183.1365 -168.4498 311314.9631 21.3133 20.8079 WRITING COORDINATES TO DCD FILE AT STEP 42955000 WRITING COORDINATES TO RESTART FILE AT STEP 42955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42955000 -534.023 239.59 -187.83 239.59 -397.176 113.585 -187.83 113.585 129.491 GPRESSURE: 42955000 -580.58 182.886 -55.2136 192.26 -272.912 238.896 -188.882 -40.9949 178.769 PRESSAVG: 42955000 -29.3313 38.4477 -18.8053 38.4477 5.98856 -6.93566 -18.8053 -6.93566 -2.98958 GPRESSAVG: 42955000 -28.5418 37.8217 -20.5119 37.9168 6.31438 -6.137 -18.5593 -5.03732 -2.41597 TIMING: 42955000 CPU: 16085.7, 0.00898286/step Wall: 16085.7, 0.00898286/step, 17.579 hours remaining, 3714.070312 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: 42955000 1914.3578 10323.9104 6892.8698 92.2202 -67857.1513 -513.3648 0.0000 0.0000 21946.4713 -27200.6867 310.1367 -49147.1580 -27035.6396 311.1262 -267.2362 -224.9076 312121.3195 -8.7774 -8.2145 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42955000 PRESSURE: 42955500 -172.805 -311.619 112.456 -311.619 271.835 -647.978 112.456 -647.978 -235.124 GPRESSURE: 42955500 -53.736 -338.558 119.769 -69.5183 157.203 -485.498 -32.9136 -565.05 -199.882 PRESSAVG: 42955500 11.5335 -40.6406 -12.8761 -40.6406 -7.78851 39.9728 -12.8761 39.9728 4.55038 GPRESSAVG: 42955500 12.4743 -41.0288 -14.6337 -39.694 -7.70899 40.2324 -11.7241 40.1275 4.25457 TIMING: 42955500 CPU: 16090.1, 0.00886653/step Wall: 16090.1, 0.00886653/step, 17.3501 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42955500 1909.2528 10327.1903 6876.4837 81.2552 -67661.4482 -534.4544 0.0000 0.0000 21973.7444 -27027.9762 310.5221 -49001.7206 -26852.3141 310.5867 -45.3645 -32.1383 312410.8566 2.7651 3.0066 LDB: ============= START OF LOAD BALANCING ============== 16093.8 LDB: ============== END OF LOAD BALANCING =============== 16093.8 LDB: =============== DONE WITH MIGRATION ================ 16093.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16094.2 LDB: Largest compute 2719 load 0.037502 is 12.5% of average load 0.300368 LDB: Average compute 0.011339 is 3.8% of average load 0.300368 LDB: TIME 16094.2 LOAD: AVG 0.300368 MAX 0.321315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16094.2 LOAD: AVG 0.300368 MAX 0.321315 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16094.2 LOAD: AVG 0.300368 MAX 0.317635 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16094.2 LDB: =============== DONE WITH MIGRATION ================ 16094.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42956000 554.826 49.6669 60.3848 49.6669 -261.559 -223.661 60.3848 -223.661 117.17 GPRESSURE: 42956000 493.159 -102.69 92.6864 191.405 -161.428 -301.57 -1.47213 -284.44 162.12 PRESSAVG: 42956000 14.734 -25.2508 -8.60176 -25.2508 18.1352 -9.25631 -8.60176 -9.25631 33.0649 GPRESSAVG: 42956000 15.1834 -27.0652 -9.23722 -25.0037 17.8346 -11.1358 -8.16612 -9.07076 34.8488 TIMING: 42956000 CPU: 16094.6, 0.00894869/step Wall: 16094.6, 0.00894869/step, 17.5096 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42956000 1828.4041 10317.3757 6858.2820 89.8427 -67624.8362 -669.6952 0.0000 0.0000 22090.1756 -27110.4512 312.1674 -49200.6269 -26935.0352 311.0336 136.8123 164.6169 311542.6319 21.9780 22.6223 PRESSURE: 42956500 -582.764 195.112 160.381 195.112 -376.983 -46.4883 160.381 -46.4883 428.361 GPRESSURE: 42956500 -301.209 257.374 218.165 342.447 -479.048 -17.2824 35.1349 58.283 358.533 PRESSAVG: 42956500 -24.6468 1.43416 16.1391 1.43416 10.2869 16.1724 16.1391 16.1724 -18.9654 GPRESSAVG: 42956500 -25.3714 2.52713 16.0731 0.873974 11.1228 18.4389 16.5486 14.5294 -21.6491 TIMING: 42956500 CPU: 16099, 0.00888161/step Wall: 16099, 0.00888161/step, 17.3771 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42956500 1892.5279 10372.7469 6877.0225 88.6166 -67628.0186 -641.2084 0.0000 0.0000 21903.0028 -27135.3103 309.5224 -49038.3131 -26974.2988 310.1588 -177.1286 -140.5750 312118.4647 -11.1084 -11.9659 PRESSURE: 42957000 299.226 -197.174 -163.131 -197.174 -62.7771 27.1916 -163.131 27.1916 -318.698 GPRESSURE: 42957000 243.571 -230.445 -17.8184 -232.455 99.6905 4.40404 -88.1144 47.6917 -367.627 PRESSAVG: 42957000 -27.3258 -5.14563 9.9571 -5.14563 0.26451 -26.2355 9.9571 -26.2355 14.0936 GPRESSAVG: 42957000 -27.6824 -7.44476 8.51754 -5.2548 1.76601 -27.5107 7.97463 -26.9475 13.6063 TIMING: 42957000 CPU: 16103.5, 0.00894341/step Wall: 16103.5, 0.00894341/step, 17.4968 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42957000 1894.7322 10415.1145 6841.9164 81.7240 -67745.6170 -525.3186 0.0000 0.0000 21884.1858 -27153.2628 309.2565 -49037.4485 -26982.8712 310.9231 -27.4164 -8.1219 311647.3743 -4.3226 -4.1033 LDB: ============= START OF LOAD BALANCING ============== 16108.1 LDB: ============== END OF LOAD BALANCING =============== 16108.1 LDB: =============== DONE WITH MIGRATION ================ 16108.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16108.5 LDB: Largest compute 96 load 0.037225 is 12.4% of average load 0.301195 LDB: Average compute 0.011341 is 3.8% of average load 0.301195 LDB: TIME 16108.5 LOAD: AVG 0.301195 MAX 0.323472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16108.5 LOAD: AVG 0.301195 MAX 0.323472 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16108.5 LOAD: AVG 0.301195 MAX 0.318779 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16108.5 LDB: =============== DONE WITH MIGRATION ================ 16108.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42957500 -639.919 -125.542 -143.656 -125.542 -214.907 86.498 -143.656 86.498 -491.198 GPRESSURE: 42957500 -421.945 -33.4333 -25.9504 36.1164 -312.163 160.072 -9.40632 -21.989 -552.321 PRESSAVG: 42957500 51.4331 21.967 24.7823 21.967 -29.7681 19.6086 24.7823 19.6086 -31.3409 GPRESSAVG: 42957500 52.2445 24.3192 27.4014 21.61 -28.6675 20.4235 25.3383 19.312 -32.0674 TIMING: 42957500 CPU: 16108, 0.00891783/step Wall: 16108, 0.00891783/step, 17.4455 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42957500 1889.2043 10378.3350 6894.0283 71.3202 -67634.0896 -674.0850 0.0000 0.0000 21841.0419 -27234.2448 308.6468 -49075.2868 -27065.3243 310.5058 -448.6747 -428.8096 311791.6036 -3.2253 -2.8301 PRESSURE: 42958000 444.432 -137.38 -122.694 -137.38 100.177 281.708 -122.694 281.708 326.551 GPRESSURE: 42958000 380.739 -192.048 -116.03 16.9348 171.974 314.852 -5.20527 303.857 289.006 PRESSAVG: 42958000 -47.2203 5.37512 -28.9318 5.37512 -18.3827 72.7445 -28.9318 72.7445 -33.2093 GPRESSAVG: 42958000 -46.4356 5.39638 -31.5012 6.92603 -20.124 74.2443 -29.4048 70.4432 -34.1 TIMING: 42958000 CPU: 16112.4, 0.00889432/step Wall: 16112.4, 0.00889432/step, 17.3983 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42958000 1845.7864 10392.8471 6907.5167 85.1091 -67859.1637 -628.3119 0.0000 0.0000 22179.7355 -27076.4809 313.4330 -49256.2164 -26910.5929 311.2706 290.3867 280.5727 311562.0278 -32.9374 -33.5532 PRESSURE: 42958500 522.574 216.322 173.559 216.322 284.345 -301.463 173.559 -301.463 338.833 GPRESSURE: 42958500 474.51 164.947 62.6041 237.389 246.718 -149.568 297.76 -485.156 458.484 PRESSAVG: 42958500 -87.1214 29.6275 -14.2059 29.6275 64.6628 27.8372 -14.2059 27.8372 -5.12069 GPRESSAVG: 42958500 -87.8563 29.9366 -13.0178 30.1729 64.0598 28.5041 -13.4352 29.3178 -4.91426 TIMING: 42958500 CPU: 16116.8, 0.00887645/step Wall: 16116.8, 0.00887645/step, 17.3621 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42958500 1824.1466 10216.6279 6875.9180 100.3584 -67649.3378 -713.6343 0.0000 0.0000 21947.2984 -27398.6226 310.1484 -49345.9210 -27230.8009 310.3348 381.9173 393.2370 310565.7382 -9.1931 -9.5703 LDB: ============= START OF LOAD BALANCING ============== 16122.4 LDB: ============== END OF LOAD BALANCING =============== 16122.4 LDB: =============== DONE WITH MIGRATION ================ 16122.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16122.7 LDB: Largest compute 96 load 0.037508 is 12.4% of average load 0.302769 LDB: Average compute 0.011451 is 3.8% of average load 0.302769 LDB: TIME 16122.7 LOAD: AVG 0.302769 MAX 0.327273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16122.7 LOAD: AVG 0.302769 MAX 0.327273 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16122.7 LOAD: AVG 0.302769 MAX 0.320481 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16122.7 LDB: =============== DONE WITH MIGRATION ================ 16122.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42959000 -301.723 -40.9536 -212.726 -40.9536 -792.295 166.837 -212.726 166.837 406.181 GPRESSURE: 42959000 -361.145 -232.564 -247.986 35.7767 -609.799 114.386 -407.783 155.624 353.841 PRESSAVG: 42959000 -43.993 -13.6268 17.2802 -13.6268 38.2855 63.9848 17.2802 63.9848 2.25205 GPRESSAVG: 42959000 -44.6038 -14.0796 15.2988 -14.9202 37.1945 61.2408 15.1815 64.3397 1.62301 TIMING: 42959000 CPU: 16121.3, 0.00895835/step Wall: 16121.3, 0.00895835/step, 17.521 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42959000 1906.6650 10392.8996 6868.9672 78.3674 -67649.6128 -761.2645 0.0000 0.0000 21699.3202 -27464.6579 306.6441 -49163.9782 -27296.3471 308.2628 -229.2791 -205.7010 309669.9362 -1.1518 -1.9288 PRESSURE: 42959500 -426.64 237.788 -166.34 237.788 -365.823 529.27 -166.34 529.27 295.396 GPRESSURE: 42959500 -327.011 87.4957 -438.863 187.05 -445.731 475.474 40.1058 630.946 258.251 PRESSAVG: 42959500 30.8626 -12.1344 -7.18419 -12.1344 -27.3569 30.2916 -7.18419 30.2916 27.581 GPRESSAVG: 42959500 31.6903 -9.12942 -6.57824 -17.091 -26.6388 30.6886 -7.8317 30.8041 26.2555 TIMING: 42959500 CPU: 16125.8, 0.00889886/step Wall: 16125.8, 0.00889885/step, 17.4034 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42959500 1801.1076 10328.5557 6831.2933 90.1310 -67778.3837 -607.9238 0.0000 0.0000 21855.3095 -27479.9104 308.8484 -49335.2199 -27307.6775 308.7683 -165.6890 -171.4973 311555.8263 10.3622 10.4356 WRITING COORDINATES TO DCD FILE AT STEP 42960000 WRITING COORDINATES TO RESTART FILE AT STEP 42960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42960000 300.306 14.4101 2.93808 14.4101 37.5643 -40.844 2.93808 -40.844 259.256 GPRESSURE: 42960000 378.421 13.2589 60.6888 -103.604 122.461 121.18 -106.93 -53.2818 193.535 PRESSAVG: 42960000 -2.54832 -20.4096 22.8423 -20.4096 9.95214 18.8755 22.8423 18.8755 19.8526 GPRESSAVG: 42960000 -2.49554 -22.6871 23.827 -19.7972 9.59805 17.558 24.6637 18.6129 18.2579 TIMING: 42960000 CPU: 16130.2, 0.0089316/step Wall: 16130.2, 0.0089316/step, 17.4662 hours remaining, 3714.070312 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: 42960000 1854.6165 10345.2755 6822.3385 93.7479 -67575.5483 -652.5452 0.0000 0.0000 21921.3465 -27190.7687 309.7816 -49112.1152 -27024.7771 309.2194 199.0424 231.4724 310787.5354 9.0855 8.4535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42960000 PRESSURE: 42960500 -313.621 -49.7998 355.233 -49.7998 145.379 24.8707 355.233 24.8707 291.327 GPRESSURE: 42960500 -255.102 -320.873 274.496 -23.7018 239.111 217.145 232.443 37.8324 205.532 PRESSAVG: 42960500 11.4463 -17.0476 110.926 -17.0476 24.2389 42.8081 110.926 42.8081 2.5329 GPRESSAVG: 42960500 11.9267 -18.2256 112.194 -16.5611 24.9443 45.0447 110.901 41.9867 1.88482 TIMING: 42960500 CPU: 16134.7, 0.00896804/step Wall: 16134.7, 0.00896804/step, 17.5362 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42960500 1939.7827 10387.0570 6887.7187 73.6428 -67645.5372 -574.8458 0.0000 0.0000 22046.1458 -26886.0360 311.5452 -48932.1818 -26716.1192 312.1764 41.0284 63.1806 310977.2761 12.7394 12.9186 LDB: ============= START OF LOAD BALANCING ============== 16136.7 LDB: ============== END OF LOAD BALANCING =============== 16136.7 LDB: =============== DONE WITH MIGRATION ================ 16136.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16137 LDB: Largest compute 280 load 0.038059 is 12.7% of average load 0.300710 LDB: Average compute 0.011357 is 3.8% of average load 0.300710 LDB: TIME 16137 LOAD: AVG 0.30071 MAX 0.326888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16137 LOAD: AVG 0.30071 MAX 0.326888 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16137 LOAD: AVG 0.30071 MAX 0.318687 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16137 LDB: =============== DONE WITH MIGRATION ================ 16137 Info: useSync: 1 useProxySync: 0 PRESSURE: 42961000 130.357 -139.569 -357.613 -139.569 -247.005 184.4 -357.613 184.4 465.537 GPRESSURE: 42961000 71.5188 -135.847 -286.247 -179.538 -185.265 275.158 -295.944 303.151 506.242 PRESSAVG: 42961000 24.3015 8.89011 -2.52405 8.89011 -75.9417 -14.1717 -2.52405 -14.1717 -1.42828 GPRESSAVG: 42961000 23.2737 9.39124 -2.1449 8.96011 -76.5017 -14.327 -1.8004 -14.4338 -1.50268 TIMING: 42961000 CPU: 16139.2, 0.00889104/step Wall: 16139.2, 0.00889104/step, 17.3844 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42961000 1874.5520 10333.8954 6848.0435 86.4012 -67537.6621 -662.3537 0.0000 0.0000 21966.3578 -27090.7660 310.4177 -49057.1238 -26922.3545 311.8436 116.2962 130.8318 312085.1782 -17.6895 -18.2436 PRESSURE: 42961500 -289.408 174.613 -130.391 174.613 157.181 -154.814 -130.391 -154.814 -9.74609 GPRESSURE: 42961500 -297.212 309.736 -78.9049 270.764 172.197 -290.59 -89.0828 -54.7036 1.74514 PRESSAVG: 42961500 21.6045 21.1769 -73.1936 21.1769 -3.59637 10.9007 -73.1936 10.9007 7.76449 GPRESSAVG: 42961500 20.2542 21.059 -74.4013 22.8537 -4.42247 8.92976 -75.7196 12.4353 8.11143 TIMING: 42961500 CPU: 16143.6, 0.00888454/step Wall: 16143.6, 0.00888454/step, 17.3705 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42961500 1902.2864 10288.7673 6818.8124 77.6817 -67604.2362 -661.4830 0.0000 0.0000 22123.0411 -27055.1304 312.6319 -49178.1714 -26879.3805 311.5369 -47.3241 -41.0902 311240.2230 8.5909 7.9811 PRESSURE: 42962000 -904.957 -97.9047 -20.6306 -97.9047 310.752 16.2647 -20.6306 16.2647 -178.608 GPRESSURE: 42962000 -685.877 -107.311 172.197 -122.388 157.185 -216.901 -190.728 141.154 -63.392 PRESSAVG: 42962000 -13.3672 -29.1206 -17.3736 -29.1206 38.7224 36.3099 -17.3736 36.3099 18.5223 GPRESSAVG: 42962000 -13.0049 -30.7983 -17.5382 -28.245 38.6304 37.6382 -17.601 36.814 16.5804 TIMING: 42962000 CPU: 16148.1, 0.00891194/step Wall: 16148.1, 0.00891194/step, 17.4229 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42962000 1894.3398 10298.2674 6858.5291 82.1448 -67671.4170 -515.1672 0.0000 0.0000 21911.6760 -27141.6272 309.6450 -49053.3031 -26973.5371 310.9889 -257.6042 -197.3612 310749.1963 14.6259 14.0686 LDB: ============= START OF LOAD BALANCING ============== 16150.9 LDB: ============== END OF LOAD BALANCING =============== 16150.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16150.9 LDB: ============= START OF LOAD BALANCING ============== 16151.3 LDB: Largest compute 2528 load 0.038336 is 12.8% of average load 0.300297 LDB: Average compute 0.011332 is 3.8% of average load 0.300297 LDB: TIME 16151.3 LOAD: AVG 0.300297 MAX 0.328459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16151.3 LOAD: AVG 0.300297 MAX 0.328459 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16151.3 LOAD: AVG 0.300297 MAX 0.317798 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16151.3 LDB: =============== DONE WITH MIGRATION ================ 16151.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42962500 -168.463 301.846 311.472 301.846 -40.4957 -105.889 311.472 -105.889 227.367 GPRESSURE: 42962500 -141.352 284.07 234.808 315.677 -29.1055 -2.12011 199.666 -48.3516 269.442 PRESSAVG: 42962500 9.12916 -30.8252 34.4146 -30.8252 -22.7437 59.2361 34.4146 59.2361 -36.092 GPRESSAVG: 42962500 7.91908 -30.4024 34.3 -30.266 -22.4907 58.4661 35.3332 60.1513 -36.0128 TIMING: 42962500 CPU: 16152.5, 0.00895794/step Wall: 16152.5, 0.00895794/step, 17.5115 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42962500 1847.6544 10331.4801 6842.7560 85.7244 -67775.1223 -478.1968 0.0000 0.0000 22101.7847 -27043.9195 312.3315 -49145.7042 -26867.5715 311.2905 6.1361 32.9950 311882.5777 -16.5688 -16.8615 PRESSURE: 42963000 -545.616 -39.3867 -217.285 -39.3867 -4.01946 -22.212 -217.285 -22.212 113.559 GPRESSURE: 42963000 -291.921 21.7782 -157.813 -239.99 -62.1977 82.8449 -349.206 53.767 -8.36509 PRESSAVG: 42963000 -20.9261 -13.4199 63.068 -13.4199 35.432 -16.6604 63.068 -16.6604 -1.98024 GPRESSAVG: 42963000 -18.4619 -13.9768 63.7709 -14.5659 37.1522 -15.8927 60.6381 -16.2581 -4.46986 TIMING: 42963000 CPU: 16157, 0.00890121/step Wall: 16157, 0.00890121/step, 17.3994 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42963000 1865.4368 10258.5348 6822.1791 87.8526 -67524.0102 -700.1787 0.0000 0.0000 21941.6402 -27248.5455 310.0684 -49190.1857 -27072.2255 311.0844 -145.3586 -120.8278 310295.1347 4.1752 4.7401 PRESSURE: 42963500 -138.423 -130.674 -51.0317 -130.674 -526.289 -95.8926 -51.0317 -95.8926 -966.969 GPRESSURE: 42963500 -92.3378 -280.082 -155.364 -223.476 -554.338 -77.584 -12.1113 -171.585 -916.771 PRESSAVG: 42963500 -85.0263 -42.9365 29.2507 -42.9365 62.383 7.99245 29.2507 7.99245 -26.1922 GPRESSAVG: 42963500 -83.2738 -40.1194 30.1388 -42.1519 62.9829 8.09378 31.7681 8.76595 -25.8375 TIMING: 42963500 CPU: 16161.5, 0.00892201/step Wall: 16161.5, 0.00892201/step, 17.4388 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42963500 1888.9680 10350.6868 6822.9805 79.8037 -67920.1419 -538.3589 0.0000 0.0000 22020.9706 -27295.0913 311.1895 -49316.0618 -27127.0426 310.3180 -543.8936 -521.1489 312170.5368 -16.2785 -15.3761 LDB: ============= START OF LOAD BALANCING ============== 16165.2 LDB: ============== END OF LOAD BALANCING =============== 16165.2 LDB: =============== DONE WITH MIGRATION ================ 16165.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16165.5 LDB: Largest compute 93 load 0.036690 is 12.2% of average load 0.300105 LDB: Average compute 0.011316 is 3.8% of average load 0.300105 LDB: TIME 16165.6 LOAD: AVG 0.300105 MAX 0.322605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16165.6 LOAD: AVG 0.300105 MAX 0.322605 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16165.6 LOAD: AVG 0.300105 MAX 0.317679 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16165.6 LDB: =============== DONE WITH MIGRATION ================ 16165.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42964000 629.842 -52.4183 -191.819 -52.4183 -586.32 -89.4599 -191.819 -89.4599 -60.4013 GPRESSURE: 42964000 468.222 -4.48818 -412.401 -135.477 -462.962 -44.8123 -204.445 -19.2888 33.746 PRESSAVG: 42964000 7.72399 -28.4382 -7.55019 -28.4382 4.46998 8.63077 -7.55019 8.63077 33.8037 GPRESSAVG: 42964000 7.79389 -30.8542 -8.93433 -28.3922 2.41524 10.3304 -7.54067 9.50528 33.953 TIMING: 42964000 CPU: 16165.9, 0.00893254/step Wall: 16165.9, 0.00893254/step, 17.4582 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42964000 1902.1828 10379.0262 6820.9498 81.5190 -67841.5705 -473.1972 0.0000 0.0000 21968.6749 -27162.4151 310.4504 -49131.0900 -26989.6842 310.9984 -5.6263 13.0019 311361.1012 15.3326 14.7207 PRESSURE: 42964500 230.817 -126.496 330.297 -126.496 -214.017 -84.0896 330.297 -84.0896 548.568 GPRESSURE: 42964500 137.407 -84.5259 428.532 -224.334 -37.7598 -105.889 420.825 -29.9636 558.746 PRESSAVG: 42964500 -29.6803 -36.2895 -19.28 -36.2895 27.5184 79.456 -19.28 79.456 -5.4107 GPRESSAVG: 42964500 -28.9457 -34.4366 -20.0271 -38.8318 27.5721 77.79 -17.9611 76.8762 -6.22513 TIMING: 42964500 CPU: 16170.4, 0.00900469/step Wall: 16170.4, 0.00900469/step, 17.5979 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42964500 1901.3815 10258.7806 6823.9827 78.7197 -68235.1053 -309.5200 0.0000 0.0000 22047.4126 -27434.3482 311.5631 -49481.7608 -27255.4194 310.0642 188.4562 219.4641 309967.0194 -2.5242 -2.5329 WRITING COORDINATES TO DCD FILE AT STEP 42965000 WRITING COORDINATES TO RESTART FILE AT STEP 42965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42965000 -253.342 -353.959 -11.3947 -353.959 -782.639 -185.085 -11.3947 -185.085 200.699 GPRESSURE: 42965000 -427.335 -190.003 175.297 -327.583 -460.297 -277.925 -74.6595 -389.826 118.663 PRESSAVG: 42965000 -10.2018 -24.1301 22.6763 -24.1301 35.1519 -5.53394 22.6763 -5.53394 -24.653 GPRESSAVG: 42965000 -11.1429 -27.1263 23.8736 -25.9395 36.6097 -4.93985 18.7323 -7.56353 -25.6664 TIMING: 42965000 CPU: 16175, 0.00904868/step Wall: 16175, 0.00904868/step, 17.6826 hours remaining, 3714.070312 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: 42965000 1897.4344 10341.6517 6853.0537 77.7533 -67698.3636 -549.3547 0.0000 0.0000 21699.0492 -27378.7759 306.6402 -49077.8251 -27212.8698 308.6777 -278.4275 -256.3227 312272.2783 0.0990 -0.0665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42965000 LDB: ============= START OF LOAD BALANCING ============== 16179.6 LDB: ============== END OF LOAD BALANCING =============== 16179.6 LDB: =============== DONE WITH MIGRATION ================ 16179.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16180 LDB: Largest compute 2528 load 0.035733 is 11.9% of average load 0.299926 LDB: Average compute 0.011306 is 3.8% of average load 0.299926 LDB: TIME 16180 LOAD: AVG 0.299926 MAX 0.322455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16180 LOAD: AVG 0.299926 MAX 0.322455 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16180 LOAD: AVG 0.299926 MAX 0.317802 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16180 LDB: =============== DONE WITH MIGRATION ================ 16180 Info: useSync: 1 useProxySync: 0 PRESSURE: 42965500 704.193 -48.2541 133.445 -48.2541 1175.3 18.63 133.445 18.63 405.238 GPRESSURE: 42965500 668.856 211.434 -23.7406 220.334 1173.62 96.3114 -0.59904 92.8376 390.021 PRESSAVG: 42965500 30.3024 -62.3343 38.7414 -62.3343 -2.98245 28.1971 38.7414 28.1971 10.8321 GPRESSAVG: 42965500 30.2128 -61.1497 37.2732 -59.841 -2.84147 27.6647 40.4277 30.2259 10.2995 TIMING: 42965500 CPU: 16179.5, 0.00903557/step Wall: 16179.5, 0.00903557/step, 17.6557 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42965500 1861.0052 10501.3456 6837.3406 80.2906 -67950.5928 -681.9323 0.0000 0.0000 21930.7635 -27421.7796 309.9147 -49352.5431 -27257.8690 309.0617 761.5772 744.1646 310605.7542 12.7174 12.5569 PRESSURE: 42966000 -186.502 66.8886 -121.783 66.8886 411.742 236.896 -121.783 236.896 -5.15857 GPRESSURE: 42966000 -312.059 80.8831 20.9205 -92.5551 374.418 314.846 -56.9325 82.8762 185.943 PRESSAVG: 42966000 -34.1688 -67.2156 -15.2421 -67.2156 61.2448 24.401 -15.2421 24.401 34.9608 GPRESSAVG: 42966000 -34.6199 -68.2551 -17.5541 -68.7304 59.028 22.7819 -16.6754 23.5336 35.1615 TIMING: 42966000 CPU: 16183.9, 0.00893336/step Wall: 16183.9, 0.00893336/step, 17.4548 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42966000 1872.1771 10402.7992 6819.1268 80.5976 -67712.7592 -643.2539 0.0000 0.0000 21862.7734 -27318.5390 308.9539 -49181.3124 -27144.0544 308.8683 73.3603 82.7674 311337.1041 20.6789 19.8565 PRESSURE: 42966500 229.759 63.9588 -275.379 63.9588 -286.54 235.758 -275.379 235.758 65.6014 GPRESSURE: 42966500 293.651 -43.9706 -272.933 -64.4505 -162.504 270.021 -204.368 299.359 -24.7655 PRESSAVG: 42966500 57.9151 -48.6326 -26.7188 -48.6326 -11.795 64.83 -26.7188 64.83 -9.4974 GPRESSAVG: 42966500 57.008 -50.0252 -25.6102 -47.7726 -14.1784 63.5271 -29.614 66.7874 -10.1157 TIMING: 42966500 CPU: 16188.4, 0.00888447/step Wall: 16188.4, 0.00888447/step, 17.358 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42966500 1862.3926 10225.6026 6860.5747 82.9608 -67890.9328 -425.0137 0.0000 0.0000 21990.1072 -27294.3086 310.7533 -49284.4158 -27124.9027 309.3801 2.9401 35.4608 311889.4703 12.2076 10.9047 LDB: ============= START OF LOAD BALANCING ============== 16193.9 LDB: ============== END OF LOAD BALANCING =============== 16193.9 LDB: =============== DONE WITH MIGRATION ================ 16193.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16194.2 LDB: Largest compute 2566 load 0.037950 is 12.6% of average load 0.300357 LDB: Average compute 0.011305 is 3.8% of average load 0.300357 LDB: TIME 16194.2 LOAD: AVG 0.300357 MAX 0.324502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16194.2 LOAD: AVG 0.300357 MAX 0.324502 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16194.2 LOAD: AVG 0.300357 MAX 0.31771 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16194.2 LDB: =============== DONE WITH MIGRATION ================ 16194.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42967000 -249.039 -220.982 -373.75 -220.982 -398.333 205.8 -373.75 205.8 -195.191 GPRESSURE: 42967000 -266.05 -171.489 -580.211 -146.835 -390.469 92.6167 -200.71 379.691 -93.3723 PRESSAVG: 42967000 -12.1452 -81.6765 5.11046 -81.6765 -19.5612 52.4325 5.11046 52.4325 -30.0651 GPRESSAVG: 42967000 -11.9273 -83.9869 3.53665 -81.9918 -20.9495 52.8467 4.80188 53.0179 -28.5655 TIMING: 42967000 CPU: 16192.8, 0.00892803/step Wall: 16192.8, 0.00892803/step, 17.4419 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42967000 1846.9710 10302.6314 6872.4519 81.4044 -67901.3000 -532.4801 0.0000 0.0000 22037.7958 -27292.5257 311.4272 -49330.3215 -27127.7033 310.3494 -280.8543 -249.9637 312081.1882 -20.5905 -20.4808 PRESSURE: 42967500 -258.043 -224.084 -131.532 -224.084 -401.145 19.3701 -131.532 19.3701 -263.724 GPRESSURE: 42967500 -252.981 -295.598 -97.3283 -276.945 -297.42 157.963 -175.026 229.202 -309.609 PRESSAVG: 42967500 -28.1618 -59.1128 -10.9269 -59.1128 2.08543 89.8489 -10.9269 89.8489 -15.2724 GPRESSAVG: 42967500 -28.6961 -59.0928 -8.11807 -60.6301 5.21378 90.4847 -13.1507 88.9199 -15.6915 TIMING: 42967500 CPU: 16197.3, 0.00889005/step Wall: 16197.3, 0.00889005/step, 17.3665 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42967500 1907.2583 10285.4282 6821.3222 80.2424 -67859.6879 -497.7792 0.0000 0.0000 22087.6680 -27175.5480 312.1320 -49263.2160 -27007.2212 310.5506 -307.6369 -286.6700 311776.5266 -13.7829 -13.0579 PRESSURE: 42968000 -233.654 -1.03244 204.536 -1.03244 132.873 -177.463 204.536 -177.463 -229.721 GPRESSURE: 42968000 -359.307 55.6751 289.491 -94.8307 124.745 -200.728 40.5233 -112.918 -70.1878 PRESSAVG: 42968000 -44.6864 -30.3731 13.2886 -30.3731 57.1744 32.6234 13.2886 32.6234 -1.4134 GPRESSAVG: 42968000 -46.858 -29.4061 13.283 -32.1141 57.3863 31.7273 14.7279 32.407 -1.26869 TIMING: 42968000 CPU: 16201.7, 0.00883406/step Wall: 16201.7, 0.00883406/step, 17.2559 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42968000 1840.8108 10212.6967 6875.5562 79.0510 -67761.4176 -568.1013 0.0000 0.0000 21818.7239 -27502.6803 308.3314 -49321.4042 -27330.8684 309.6959 -110.1674 -101.5834 311089.8386 3.6915 3.0866 PRESSURE: 42968500 -388.004 60.2476 187.562 60.2476 -521.891 199.995 187.562 199.995 -689.428 GPRESSURE: 42968500 -230.755 56.3114 281.935 201.541 -651.74 180.47 158.791 -76.1487 -659.729 PRESSAVG: 42968500 2.74836 13.7336 -23.8655 13.7336 -11.6441 30.6631 -23.8655 30.6631 -23.9904 GPRESSAVG: 42968500 2.39128 14.4778 -24.6833 12.1539 -11.7284 29.6362 -23.1326 31.8822 -24.2337 TIMING: 42968500 CPU: 16206.1, 0.00886467/step Wall: 16206.1, 0.00886467/step, 17.3144 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42968500 1819.2019 10304.7110 6928.8881 77.4342 -67900.9099 -514.6130 0.0000 0.0000 21909.8848 -27375.4029 309.6196 -49285.2876 -27205.9937 308.3924 -533.1073 -514.0745 311453.0140 -10.9620 -11.1903 LDB: ============= START OF LOAD BALANCING ============== 16208.1 LDB: ============== END OF LOAD BALANCING =============== 16208.1 LDB: =============== DONE WITH MIGRATION ================ 16208.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16208.4 LDB: Largest compute 96 load 0.036935 is 12.3% of average load 0.300586 LDB: Average compute 0.011344 is 3.8% of average load 0.300586 LDB: TIME 16208.4 LOAD: AVG 0.300586 MAX 0.323495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16208.4 LOAD: AVG 0.300586 MAX 0.323495 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16208.4 LOAD: AVG 0.300586 MAX 0.317703 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16208.4 LDB: =============== DONE WITH MIGRATION ================ 16208.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 42969000 -574.868 242.831 63.7792 242.831 -595.164 284.776 63.7792 284.776 -368.571 GPRESSURE: 42969000 -564.218 189.853 158.776 216.19 -524.054 309.684 174.815 216.73 -439.504 PRESSAVG: 42969000 67.8917 -12.9212 16.5052 -12.9212 14.8934 35.0323 16.5052 35.0323 -12.7208 GPRESSAVG: 42969000 67.4651 -12.4482 18.7568 -11.6395 16.2432 34.9696 16.5713 31.4846 -13.5871 TIMING: 42969000 CPU: 16210.6, 0.00886851/step Wall: 16210.6, 0.00886851/step, 17.3207 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42969000 1899.6279 10474.0338 6819.3984 79.1788 -67800.8698 -626.3683 0.0000 0.0000 21819.6422 -27335.3569 308.3444 -49154.9992 -27165.7117 310.0534 -512.8678 -509.2587 311370.7314 23.3548 23.3737 PRESSURE: 42969500 -393.953 159.316 -121.522 159.316 -101.984 -251.805 -121.522 -251.805 40.6929 GPRESSURE: 42969500 -323.782 92.4931 -108.439 80.7336 -85.5058 -60.6276 -13.3543 -245.784 8.03522 PRESSAVG: 42969500 6.72616 -29.7817 -3.7474 -29.7817 33.8036 45.4842 -3.7474 45.4842 -6.16427 GPRESSAVG: 42969500 5.50468 -30.1279 -5.80531 -31.087 35.397 47.4172 -3.62242 44.3611 -6.48505 TIMING: 42969500 CPU: 16215, 0.0088709/step Wall: 16215, 0.0088709/step, 17.3241 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42969500 1858.8066 10304.5416 6822.5643 77.7039 -67787.6670 -579.4700 0.0000 0.0000 21850.3946 -27453.1261 308.7790 -49303.5206 -27278.7874 308.8636 -151.7482 -133.7509 310941.1109 11.4552 11.4722 WRITING COORDINATES TO DCD FILE AT STEP 42970000 WRITING COORDINATES TO RESTART FILE AT STEP 42970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42970000 483.348 -164.778 -194.981 -164.778 54.0875 -37.7965 -194.981 -37.7965 493.872 GPRESSURE: 42970000 562.632 -53.8612 -216.815 -119.868 137.78 22.43 -195.12 224.169 382.019 PRESSAVG: 42970000 108.323 -22.0916 30.156 -22.0916 -67.0635 47.3033 30.156 47.3033 29.9771 GPRESSAVG: 42970000 108.242 -20.0162 29.2982 -23.0833 -64.9623 46.8739 29.2856 47.9303 30.0898 TIMING: 42970000 CPU: 16219.4, 0.00888419/step Wall: 16219.4, 0.00888419/step, 17.3489 hours remaining, 3714.070312 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: 42970000 1816.8448 10284.8046 6867.7147 87.8847 -67570.4896 -497.8373 0.0000 0.0000 21765.6353 -27245.4427 307.5812 -49011.0780 -27083.7844 309.3284 343.7693 360.8101 312649.9702 23.7455 24.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42970000 LDB: ============= START OF LOAD BALANCING ============== 16222.3 LDB: ============== END OF LOAD BALANCING =============== 16222.3 LDB: =============== DONE WITH MIGRATION ================ 16222.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16222.6 LDB: Largest compute 93 load 0.036501 is 12.2% of average load 0.299707 LDB: Average compute 0.011305 is 3.8% of average load 0.299707 LDB: TIME 16222.6 LOAD: AVG 0.299707 MAX 0.324065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16222.6 LOAD: AVG 0.299707 MAX 0.324065 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16222.6 LOAD: AVG 0.299707 MAX 0.316921 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16222.6 LDB: =============== DONE WITH MIGRATION ================ 16222.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42970500 -309.6 -28.8482 243.473 -28.8482 -137.88 -303.451 243.473 -303.451 -23.6201 GPRESSURE: 42970500 -541.019 -14.2202 235.895 231.818 -0.0499965 -167.736 221.717 -233.795 111.921 PRESSAVG: 42970500 9.61006 -66.9748 74.6745 -66.9748 -22.7745 36.6406 74.6745 36.6406 1.58883 GPRESSAVG: 42970500 8.51748 -68.5212 75.4153 -66.0892 -22.5929 36.5521 75.4157 38.1663 2.07174 TIMING: 42970500 CPU: 16223.9, 0.00892603/step Wall: 16223.9, 0.00892603/step, 17.4293 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42970500 1884.2794 10437.9407 6908.1648 84.9250 -67924.4051 -492.1704 0.0000 0.0000 21875.5987 -27225.6669 309.1351 -49101.2656 -27044.2141 310.1671 -157.0334 -143.0492 311718.2477 -3.8585 -4.0012 PRESSURE: 42971000 545.306 -153.867 -124.573 -153.867 212.332 -121.318 -124.573 -121.318 -177.198 GPRESSURE: 42971000 535.687 -113.467 -189.661 -312.408 347.249 -6.28156 202.224 -82.5302 -233.718 PRESSAVG: 42971000 36.5869 -78.9054 46.5618 -78.9054 31.1867 25.4143 46.5618 25.4143 -12.4672 GPRESSAVG: 42971000 35.6042 -79.7665 48.273 -79.7607 30.0787 25.8111 44.9247 24.4421 -14.9597 TIMING: 42971000 CPU: 16228.4, 0.00893099/step Wall: 16228.4, 0.00893099/step, 17.4378 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42971000 1865.1154 10279.7825 6848.4507 85.2819 -67818.1036 -355.7310 0.0000 0.0000 22197.3589 -26897.8452 313.6821 -49095.2041 -26721.1005 311.0234 193.4802 216.4061 312359.0335 18.4355 16.9077 PRESSURE: 42971500 -146.398 227.612 -18.3368 227.612 -650.001 -76.3138 -18.3368 -76.3138 552.719 GPRESSURE: 42971500 -16.3492 172.759 37.7105 224.96 -684.542 -160.099 -234.11 66.2922 425.661 PRESSAVG: 42971500 59.585 -29.6222 134.109 -29.6222 -66.3659 32.5861 134.109 32.5861 6.00149 GPRESSAVG: 42971500 59.4486 -30.8682 134.757 -30.0297 -65.838 34.075 132.02 31.4888 3.93393 TIMING: 42971500 CPU: 16232.8, 0.00891816/step Wall: 16232.8, 0.00891816/step, 17.4115 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42971500 1811.2275 10354.3152 6906.8071 98.9201 -67806.4972 -566.2266 0.0000 0.0000 22073.8290 -27127.6250 311.9364 -49201.4539 -26965.0960 311.7771 -81.2266 -91.7436 312146.2981 -0.2598 -0.8185 LDB: ============= START OF LOAD BALANCING ============== 16236.5 LDB: ============== END OF LOAD BALANCING =============== 16236.5 LDB: =============== DONE WITH MIGRATION ================ 16236.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16236.9 LDB: Largest compute 280 load 0.038218 is 12.7% of average load 0.299953 LDB: Average compute 0.011309 is 3.8% of average load 0.299953 LDB: TIME 16236.9 LOAD: AVG 0.299953 MAX 0.323086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16236.9 LOAD: AVG 0.299953 MAX 0.323086 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16236.9 LOAD: AVG 0.299953 MAX 0.317919 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16236.9 LDB: =============== DONE WITH MIGRATION ================ 16236.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42972000 195.649 -220.609 36.0743 -220.609 -193.305 323.772 36.0743 323.772 -172.183 GPRESSURE: 42972000 257.619 -129.064 -53.2174 -209.91 -138.34 236.101 114.851 301.217 -268.177 PRESSAVG: 42972000 28.9581 40.4307 69.5577 40.4307 -7.79988 -30.5234 69.5577 -30.5234 -11.5946 GPRESSAVG: 42972000 27.6556 43.4384 66.6372 38.9824 -7.91732 -31.8432 69.5656 -30.1608 -9.69626 TIMING: 42972000 CPU: 16237.3, 0.00888669/step Wall: 16237.3, 0.00888669/step, 17.3488 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42972000 1823.6469 10359.7162 6868.3373 90.5205 -67996.9452 -521.6114 0.0000 0.0000 21916.8402 -27459.4956 309.7179 -49376.3358 -27280.2825 310.1402 -56.6129 -49.6327 310581.9221 3.1879 3.3473 PRESSURE: 42972500 -639.395 158.962 -35.5914 158.962 -680.172 -8.24946 -35.5914 -8.24946 -633.993 GPRESSURE: 42972500 -531.116 158.694 146.983 241.027 -594.905 -23.5007 -11.2673 -36.2542 -764.306 PRESSAVG: 42972500 26.0391 42.314 67.8125 42.314 -10.5051 3.90396 67.8125 3.90396 -7.59215 GPRESSAVG: 42972500 25.678 42.5418 71.1519 42.7843 -9.57233 3.3196 65.9833 3.83115 -6.86456 TIMING: 42972500 CPU: 16241.7, 0.00885757/step Wall: 16241.7, 0.00885757/step, 17.2907 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42972500 1869.4492 10334.3087 6879.0613 70.1602 -67724.8340 -757.5780 0.0000 0.0000 21831.3135 -27498.1191 308.5093 -49329.4326 -27330.1840 308.9612 -651.1868 -630.1090 312122.0978 2.6473 3.0804 PRESSURE: 42973000 -235.385 157.694 504.306 157.694 -557.742 562.281 504.306 562.281 -215.316 GPRESSURE: 42973000 -253.151 124.744 329.692 82.3654 -442.96 598.956 457.808 222.196 -281.422 PRESSAVG: 42973000 -46.8116 38.9559 74.6153 38.9559 30.6098 28.0772 74.6153 28.0772 0.96392 GPRESSAVG: 42973000 -46.7935 38.6493 74.0666 41.411 30.5976 27.8635 78.3675 26.1497 3.19116 TIMING: 42973000 CPU: 16246.1, 0.00884975/step Wall: 16246.1, 0.00884975/step, 17.2742 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42973000 1932.5822 10328.0017 6869.4353 83.3367 -67911.7863 -554.0303 0.0000 0.0000 21943.1306 -27309.3302 310.0895 -49252.4608 -27136.7187 309.5870 -336.1475 -325.8444 311583.5608 -5.0793 -4.3349 LDB: ============= START OF LOAD BALANCING ============== 16250.8 LDB: ============== END OF LOAD BALANCING =============== 16250.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16250.8 LDB: ============= START OF LOAD BALANCING ============== 16251.1 LDB: Largest compute 90 load 0.036623 is 12.1% of average load 0.301865 LDB: Average compute 0.011369 is 3.8% of average load 0.301865 LDB: TIME 16251.1 LOAD: AVG 0.301865 MAX 0.328017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16251.1 LOAD: AVG 0.301865 MAX 0.328017 PROXIES: TOTAL 1100 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16251.1 LOAD: AVG 0.301865 MAX 0.318984 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16251.1 LDB: =============== DONE WITH MIGRATION ================ 16251.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 42973500 429.926 75.8779 138.232 75.8779 -106.581 -99.3286 138.232 -99.3286 401.782 GPRESSURE: 42973500 246.663 95.4721 115.161 78.3606 81.7064 -68.9528 -15.1044 -108.753 512.894 PRESSAVG: 42973500 1.31361 -44.061 46.8362 -44.061 -11.4605 24.4891 46.8362 24.4891 13.4702 GPRESSAVG: 42973500 1.9147 -42.3514 46.7875 -45.8156 -10.2834 24.3506 43.0526 24.6289 11.321 TIMING: 42973500 CPU: 16250.6, 0.00894654/step Wall: 16250.6, 0.00894655/step, 17.4619 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42973500 1958.4434 10428.7372 6794.2228 76.9951 -67859.6309 -572.3312 0.0000 0.0000 21894.2919 -27279.2717 309.3993 -49173.5636 -27106.5979 311.0609 241.7086 280.4212 310994.7986 1.1078 0.9841 PRESSURE: 42974000 -349.41 -46.537 83.2301 -46.537 -379.831 85.1289 83.2301 85.1289 -233.551 GPRESSURE: 42974000 9.06354 -57.8148 -14.4642 -142.74 -658.146 146.67 -154.781 279.3 -220.989 PRESSAVG: 42974000 27.569 -38.4477 -3.10901 -38.4477 69.1709 -9.99408 -3.10901 -9.99408 -17.4311 GPRESSAVG: 42974000 25.8972 -39.6558 -1.6046 -39.339 69.668 -10.7401 -2.70224 -9.27984 -18.0597 TIMING: 42974000 CPU: 16255, 0.00888167/step Wall: 16255, 0.00888167/step, 17.3341 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42974000 1920.4592 10470.4756 6863.9809 84.4821 -67787.2993 -575.0241 0.0000 0.0000 22028.0420 -26994.8836 311.2894 -49022.9256 -26818.5745 310.6327 -320.9304 -290.0239 311967.8158 26.4363 25.8351 PRESSURE: 42974500 228.107 4.84319 150.559 4.84319 293.562 -213.061 150.559 -213.061 1249.07 GPRESSURE: 42974500 342.439 98.9846 223.316 -111.086 288.263 -254.286 227.474 -183.412 1155.04 PRESSAVG: 42974500 -11.7639 3.47046 1.00655 3.47046 40.4601 49.6599 1.00655 49.6599 -13.0943 GPRESSAVG: 42974500 -10.3161 5.1037 0.938727 4.85289 41.5244 49.8632 1.65344 50.976 -13.5958 TIMING: 42974500 CPU: 16259.5, 0.00894334/step Wall: 16259.5, 0.00894334/step, 17.4532 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42974500 1868.3948 10491.7825 6846.4447 69.4974 -68016.3743 -369.7160 0.0000 0.0000 22103.3426 -27006.6283 312.3535 -49109.9709 -26830.9437 311.9831 590.2469 595.2457 310981.2918 5.2006 5.8708 LDB: ============= START OF LOAD BALANCING ============== 16265 LDB: ============== END OF LOAD BALANCING =============== 16265 LDB: =============== DONE WITH MIGRATION ================ 16265 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16265.4 LDB: Largest compute 107 load 0.039283 is 13.1% of average load 0.299263 LDB: Average compute 0.011306 is 3.8% of average load 0.299263 LDB: TIME 16265.4 LOAD: AVG 0.299263 MAX 0.328849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16265.4 LOAD: AVG 0.299263 MAX 0.328849 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16265.4 LOAD: AVG 0.299263 MAX 0.316209 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16265.4 LDB: =============== DONE WITH MIGRATION ================ 16265.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42975000 WRITING COORDINATES TO RESTART FILE AT STEP 42975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42975000 206.355 -192.755 -115.757 -192.755 205.457 -186.116 -115.757 -186.116 -393.766 GPRESSURE: 42975000 71.5872 35.9569 -171.813 -196.954 322.271 -314.634 -33.0535 -81.8416 -360.886 PRESSAVG: 42975000 -60.1911 -13.8434 -32.5532 -13.8434 26.6654 17.3721 -32.5532 17.3721 2.84959 GPRESSAVG: 42975000 -61.6714 -12.9873 -32.8993 -16.2574 27.1431 16.7085 -32.5062 17.24 3.13269 TIMING: 42975000 CPU: 16264, 0.00904408/step Wall: 16264, 0.00904408/step, 17.6485 hours remaining, 3714.070312 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: 42975000 1962.6865 10406.0694 6828.0562 80.9208 -67700.1366 -585.5553 0.0000 0.0000 21979.0749 -27028.8842 310.5974 -49007.9591 -26855.9451 310.5781 6.0154 10.9907 311119.1166 -10.2254 -10.4652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42975000 PRESSURE: 42975500 372.031 293.155 -235.816 293.155 191.976 -403.175 -235.816 -403.175 580.161 GPRESSURE: 42975500 229.119 333.035 -195.816 274.634 239.652 -447.964 -298.463 -272.119 625.264 PRESSAVG: 42975500 -73.284 5.09945 13.2357 5.09945 -32.8611 90.178 13.2357 90.178 18.8954 GPRESSAVG: 42975500 -72.6898 1.90455 14.243 7.98151 -33.1106 91.3875 12.7506 90.0118 19.2597 TIMING: 42975500 CPU: 16268.5, 0.00889193/step Wall: 16268.5, 0.00889193/step, 17.3504 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42975500 1874.9976 10346.6732 6854.1611 88.5364 -67529.0007 -701.9143 0.0000 0.0000 22105.0991 -26961.4476 312.3783 -49066.5467 -26789.5514 312.7462 381.3890 364.6782 312114.0731 -29.0832 -28.8469 PRESSURE: 42976000 537.645 -153.589 488.641 -153.589 92.3634 -163.94 488.641 -163.94 613.481 GPRESSURE: 42976000 535.37 -69.8135 235.337 -39.9916 213.875 -145.66 367.208 3.98186 604.984 PRESSAVG: 42976000 -18.7284 2.74786 -9.02311 2.74786 -11.1133 42.1376 -9.02311 42.1376 35.7521 GPRESSAVG: 42976000 -18.0271 3.64093 -12.1407 3.69223 -9.97393 41.4823 -7.10004 41.9402 35.6749 TIMING: 42976000 CPU: 16273, 0.00896057/step Wall: 16273, 0.00896057/step, 17.4831 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42976000 1855.9993 10415.5029 6820.2715 74.9244 -67901.8257 -427.0336 0.0000 0.0000 21936.4445 -27225.7167 309.9950 -49162.1612 -27047.9819 311.5524 414.4965 451.4095 311022.6275 1.9701 2.5580 PRESSURE: 42976500 -96.1967 335.15 -212.882 335.15 239.238 306.911 -212.882 306.911 114.387 GPRESSURE: 42976500 56.7582 474.942 -285.914 277.069 231.988 211.79 -140.201 391.981 127.243 PRESSAVG: 42976500 30.3246 40.2075 -31.0339 40.2075 -28.4138 23.0009 -31.0339 23.0009 -1.59575 GPRESSAVG: 42976500 30.1827 38.4145 -29.6062 41.588 -28.3702 23.4913 -29.4521 23.1217 -1.79132 TIMING: 42976500 CPU: 16277.5, 0.00896948/step Wall: 16277.5, 0.00896948/step, 17.4992 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42976500 1838.7701 10302.9763 6873.3669 73.4153 -67437.2623 -868.0974 0.0000 0.0000 22059.3238 -27157.5074 311.7314 -49216.8312 -26980.0517 310.4656 85.8092 138.6630 310097.6792 0.1050 0.0071 LDB: ============= START OF LOAD BALANCING ============== 16279.4 LDB: ============== END OF LOAD BALANCING =============== 16279.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16279.4 LDB: ============= START OF LOAD BALANCING ============== 16279.8 LDB: Largest compute 118 load 0.038056 is 12.6% of average load 0.301972 LDB: Average compute 0.011388 is 3.8% of average load 0.301972 LDB: TIME 16279.8 LOAD: AVG 0.301972 MAX 0.325284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16279.8 LOAD: AVG 0.301972 MAX 0.325284 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16279.8 LOAD: AVG 0.301972 MAX 0.319232 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16279.8 LDB: =============== DONE WITH MIGRATION ================ 16279.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42977000 156.7 -245.671 194.294 -245.671 370.766 -252.965 194.294 -252.965 -238.349 GPRESSURE: 42977000 157.487 -150.298 76.0365 52.1157 320.268 -80.1195 102.854 -362.732 -117.761 PRESSAVG: 42977000 73.6538 62.0527 -20.5385 62.0527 -8.53727 72.5178 -20.5385 72.5178 29.2716 GPRESSAVG: 42977000 72.848 61.2499 -21.0747 61.2382 -9.42288 69.9271 -21.3651 70.6924 29.1014 TIMING: 42977000 CPU: 16281.9, 0.00895909/step Wall: 16281.9, 0.00895909/step, 17.4777 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42977000 1899.0422 10401.6198 6818.4679 75.9613 -67769.7279 -489.9842 0.0000 0.0000 22074.5772 -26990.0437 311.9470 -49064.6209 -26818.5722 309.5785 96.3722 119.9979 311840.8204 31.4627 30.8422 PRESSURE: 42977500 -346.161 10.1778 -210.442 10.1778 -389.3 -542.628 -210.442 -542.628 -336.965 GPRESSURE: 42977500 -207.316 130.303 -130.928 -29.759 -490.77 -479.796 -62.93 -373.14 -274.898 PRESSAVG: 42977500 31.3919 22.7556 14.3812 22.7556 4.46843 -48.9412 14.3812 -48.9412 12.1382 GPRESSAVG: 42977500 30.5448 23.7543 12.6587 23.2458 4.18403 -48.0731 13.3101 -48.0598 12.8329 TIMING: 42977500 CPU: 16286.4, 0.00889094/step Wall: 16286.4, 0.00889094/step, 17.3435 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42977500 1878.5785 10341.6027 6875.8655 74.2777 -67493.5105 -738.8847 0.0000 0.0000 21939.8356 -27122.2353 310.0429 -49062.0709 -26948.7387 311.1607 -357.4751 -324.3280 311551.3367 15.9995 15.8539 PRESSURE: 42978000 -18.9078 134.667 292.297 134.667 -358.181 -254.988 292.297 -254.988 -345.291 GPRESSURE: 42978000 120.712 147.382 409.232 228.924 -389.243 -212.922 210.31 -312.587 -414.666 PRESSAVG: 42978000 64.9693 -28.3586 -25.1043 -28.3586 -69.0003 10.0621 -25.1043 10.0621 27.3059 GPRESSAVG: 42978000 65.9989 -28.4789 -26.416 -29.046 -68.6025 11.3476 -23.5815 10.6911 26.6893 TIMING: 42978000 CPU: 16290.8, 0.00891383/step Wall: 16290.8, 0.00891383/step, 17.3869 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42978000 1940.4873 10300.3244 6865.1872 82.8037 -67397.3694 -745.5012 0.0000 0.0000 21976.1605 -26977.9075 310.5562 -48954.0680 -26795.9335 310.8538 -240.7932 -227.7326 312517.6046 7.7583 8.0285 LDB: ============= START OF LOAD BALANCING ============== 16293.7 LDB: ============== END OF LOAD BALANCING =============== 16293.7 LDB: =============== DONE WITH MIGRATION ================ 16293.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16294 LDB: Largest compute 136 load 0.038709 is 12.9% of average load 0.300939 LDB: Average compute 0.011370 is 3.8% of average load 0.300939 LDB: TIME 16294 LOAD: AVG 0.300939 MAX 0.321974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16294 LOAD: AVG 0.300939 MAX 0.321974 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16294 LOAD: AVG 0.300939 MAX 0.317652 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16294 LDB: =============== DONE WITH MIGRATION ================ 16294 Info: useSync: 1 useProxySync: 0 PRESSURE: 42978500 -570.413 -304.668 288.862 -304.668 -372.078 -413.149 288.862 -413.149 -468.35 GPRESSURE: 42978500 -499.25 -105.214 216.269 -281.688 -383.217 -44.7596 436.356 -475.396 -460.693 PRESSAVG: 42978500 -8.54553 -40.6398 -79.926 -40.6398 1.45815 33.2564 -79.926 33.2564 19.4336 GPRESSAVG: 42978500 -8.41772 -41.6054 -79.2159 -40.3965 -0.928663 33.1737 -82.2389 33.1785 18.6828 TIMING: 42978500 CPU: 16295.3, 0.00896386/step Wall: 16295.3, 0.00896386/step, 17.4833 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42978500 1868.9654 10434.1092 6847.5549 82.3746 -67667.7008 -656.3715 0.0000 0.0000 22022.5003 -27068.5678 311.2111 -49091.0681 -26901.3857 311.7934 -470.2804 -447.7204 311989.7382 4.1154 3.1122 PRESSURE: 42979000 -256.532 -79.4766 -175.627 -79.4766 -278.465 29.5165 -175.627 29.5165 -115.224 GPRESSURE: 42979000 -40.9531 -245.349 -164.27 1.57512 -338.629 12.5914 -238.852 272.803 -194.326 PRESSAVG: 42979000 -11.5755 -1.62918 -11.5793 -1.62918 -27.5557 -4.65515 -11.5793 -4.65515 4.37009 GPRESSAVG: 42979000 -13.9485 -2.78231 -12.1509 -2.01999 -25.8902 -5.40133 -11.3533 -3.58976 5.18501 TIMING: 42979000 CPU: 16299.8, 0.00889196/step Wall: 16299.8, 0.00889196/step, 17.3418 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42979000 1862.4803 10339.4226 6860.7398 105.6465 -67379.8703 -875.6152 0.0000 0.0000 21945.5343 -27141.6622 310.1234 -49087.1964 -26979.5898 310.5804 -216.7403 -191.3029 311275.5997 -11.5870 -11.5512 PRESSURE: 42979500 434.615 251.406 -143.944 251.406 -552.38 99.8121 -143.944 99.8121 965.829 GPRESSURE: 42979500 437.279 73.4627 -131.452 163.28 -445.619 73.5349 -103.172 307.034 894.062 PRESSAVG: 42979500 -12.9882 -15.398 -17.8292 -15.398 -45.9838 25.081 -17.8292 25.081 8.70258 GPRESSAVG: 42979500 -11.9538 -14.6206 -15.5147 -15.7521 -44.3468 25.0291 -17.0463 26.7097 6.15445 TIMING: 42979500 CPU: 16304.2, 0.00882844/step Wall: 16304.2, 0.00882844/step, 17.2167 hours remaining, 3714.070312 MB of memory in use. ENERGY: 42979500 1859.4741 10296.3632 6829.5088 67.6447 -67623.4205 -586.7489 0.0000 0.0000 22087.8944 -27069.2841 312.1352 -49157.1785 -26893.3169 311.4294 282.6880 295.2403 311272.5731 -16.7565 -16.7154 LDB: ============= START OF LOAD BALANCING ============== 16307.9 LDB: ============== END OF LOAD BALANCING =============== 16307.9 LDB: =============== DONE WITH MIGRATION ================ 16307.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16308.2 LDB: Largest compute 2548 load 0.037547 is 12.5% of average load 0.300786 LDB: Average compute 0.011304 is 3.8% of average load 0.300786 LDB: TIME 16308.2 LOAD: AVG 0.300786 MAX 0.326659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3714.07 MB LDB: TIME 16308.2 LOAD: AVG 0.300786 MAX 0.326659 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: TIME 16308.3 LOAD: AVG 0.300786 MAX 0.3187 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3714.07 MB LDB: ============== END OF LOAD BALANCING =============== 16308.3 LDB: =============== DONE WITH MIGRATION ================ 16308.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42980000 WRITING COORDINATES TO RESTART FILE AT STEP 42980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42980000 535.061 184.611 111.436 184.611 -288.833 272.431 111.436 272.431 654.047 GPRESSURE: 42980000 533.135 329.954 58.59 205.704 -224.641 222.742 90.9561 243.655 585.101 PRESSAVG: 42980000 12.6091 -34.4975 24.2399 -34.4975 3.52906 -36.9527 24.2399 -36.9527 11.0576 GPRESSAVG: 42980000 11.108 -33.1102 23.7502 -32.719 3.37391 -37.6437 24.0865 -36.7418 10.9314 TIMING: 42980000 CPU: 16308.6, 0.00891491/step Wall: 16308.6, 0.00891491/step, 17.3841 hours remaining, 3720.070312 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: 42980000 1838.0350 10357.5784 6957.3312 90.4783 -67700.4778 -495.7499 0.0000 0.0000 21965.0112 -26987.7937 310.3987 -48952.8049 -26823.1229 310.2984 300.0916 297.8650 311259.6702 9.0652 8.4711 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42980000 PRESSURE: 42980500 312.528 24.0713 -123.83 24.0713 -460.323 154.197 -123.83 154.197 -66.2047 GPRESSURE: 42980500 258.775 101.784 -179.028 -78.6348 -385.338 133.296 -55.3855 274.588 -2.70242 PRESSAVG: 42980500 25.6927 -13.4327 1.21823 -13.4327 -38.2063 58.8092 1.21823 58.8092 -13.0779 GPRESSAVG: 42980500 27.2532 -13.5413 0.935855 -12.9156 -38.0027 57.9864 2.31509 57.5068 -14.4766 TIMING: 42980500 CPU: 16313.1, 0.00885986/step Wall: 16313.1, 0.00885985/step, 17.2755 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42980500 1841.7325 10391.4358 6917.7801 75.7235 -67748.6468 -588.0033 0.0000 0.0000 22106.6058 -27003.3723 312.3996 -49109.9781 -26830.6851 311.1149 -71.3334 -43.0884 312055.5668 -8.5305 -8.4087 PRESSURE: 42981000 -280.737 164.521 251.633 164.521 -659.473 -242.691 251.633 -242.691 -195.406 GPRESSURE: 42981000 -197.794 131.421 349.579 137.055 -595.887 -340.818 248.874 -187.346 -256.021 PRESSAVG: 42981000 4.11573 -15.3698 50.5741 -15.3698 19.3601 -33.6274 50.5741 -33.6274 14.5803 GPRESSAVG: 42981000 4.34563 -14.7072 49.2517 -13.683 18.6378 -30.901 50.0774 -32.8074 14.0266 TIMING: 42981000 CPU: 16317.5, 0.00889607/step Wall: 16317.5, 0.00889608/step, 17.3449 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42981000 1888.9577 10292.3520 6916.5469 84.5767 -67263.6420 -767.1389 0.0000 0.0000 21869.8164 -26978.5313 309.0534 -48848.3477 -26804.6754 311.5281 -378.5385 -349.9005 313250.6216 12.6854 12.3367 LDB: ============= START OF LOAD BALANCING ============== 16322.1 LDB: ============== END OF LOAD BALANCING =============== 16322.1 LDB: =============== DONE WITH MIGRATION ================ 16322.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16322.5 LDB: Largest compute 111 load 0.036144 is 12.0% of average load 0.300874 LDB: Average compute 0.011308 is 3.8% of average load 0.300874 LDB: TIME 16322.5 LOAD: AVG 0.300874 MAX 0.325888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16322.5 LOAD: AVG 0.300874 MAX 0.325888 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16322.5 LOAD: AVG 0.300874 MAX 0.318435 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16322.5 LDB: =============== DONE WITH MIGRATION ================ 16322.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42981500 718.834 -137.297 -460.341 -137.297 261.985 122.76 -460.341 122.76 671.95 GPRESSURE: 42981500 745.546 -87.6135 -299.947 91.8944 325.813 330.03 -292.335 -12.4417 711.953 PRESSAVG: 42981500 -27.4497 52.09 8.78383 52.09 10.1357 -5.33934 8.78383 -5.33934 -11.792 GPRESSAVG: 42981500 -25.9076 51.8913 7.37635 52.9997 10.779 -3.61248 8.68965 -6.71301 -9.8733 TIMING: 42981500 CPU: 16322, 0.0088904/step Wall: 16322, 0.0088904/step, 17.3326 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42981500 1846.7450 10302.2021 6879.6162 85.1883 -67882.1069 -456.8490 0.0000 0.0000 21961.1324 -27264.0719 310.3439 -49225.2043 -27082.5050 310.8695 550.9229 594.4373 312132.0278 -9.7020 -8.3340 PRESSURE: 42982000 -563.611 43.4863 354.747 43.4863 -490.074 -123.344 354.747 -123.344 191.707 GPRESSURE: 42982000 -538.02 86.6399 395.463 -12.8283 -387.006 32.5698 245.408 -121.622 89.0713 PRESSAVG: 42982000 -52.0936 -29.3287 13.871 -29.3287 57.4786 -14.9839 13.871 -14.9839 -24.9394 GPRESSAVG: 42982000 -50.6116 -28.274 15.1151 -30.7906 56.7503 -15.7461 14.8198 -14.9539 -26.3353 TIMING: 42982000 CPU: 16326.4, 0.00879328/step Wall: 16326.4, 0.00879328/step, 17.142 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42982000 1846.2175 10322.9331 6878.5431 71.5013 -67648.3091 -663.0467 0.0000 0.0000 21946.5775 -27245.5833 310.1382 -49192.1608 -27069.9026 310.1885 -287.3259 -278.6517 312395.4137 -6.5181 -6.7322 PRESSURE: 42982500 -50.7869 -175.818 178.174 -175.818 -431.411 175.313 178.174 175.313 -59.0132 GPRESSURE: 42982500 -21.6266 47.9266 242.203 -124.227 -361.758 243.709 -10.7368 168.817 3.16468 PRESSAVG: 42982500 26.2067 -65.2841 83.2211 -65.2841 -8.29564 -27.7408 83.2211 -27.7408 1.70297 GPRESSAVG: 42982500 27.1683 -64.4203 81.6762 -64.5438 -9.81666 -28.8298 83.7506 -26.8658 3.12895 TIMING: 42982500 CPU: 16330.8, 0.00881979/step Wall: 16330.8, 0.00881979/step, 17.1925 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42982500 1842.6048 10263.0495 6819.7983 84.2881 -67824.2640 -707.3825 0.0000 0.0000 21942.4201 -27579.4856 310.0794 -49521.9057 -27405.5373 309.3330 -180.4036 -126.7401 311632.7764 6.5380 6.8268 LDB: ============= START OF LOAD BALANCING ============== 16336.2 LDB: ============== END OF LOAD BALANCING =============== 16336.2 LDB: =============== DONE WITH MIGRATION ================ 16336.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16336.6 LDB: Largest compute 2548 load 0.036012 is 12.0% of average load 0.300921 LDB: Average compute 0.011362 is 3.8% of average load 0.300921 LDB: TIME 16336.6 LOAD: AVG 0.300921 MAX 0.326099 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16336.6 LOAD: AVG 0.300921 MAX 0.326099 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16336.6 LOAD: AVG 0.300921 MAX 0.318004 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16336.6 LDB: =============== DONE WITH MIGRATION ================ 16336.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42983000 108.511 -15.7174 -268.33 -15.7174 -647.514 263.786 -268.33 263.786 -776.173 GPRESSURE: 42983000 89.7591 -73.674 -144.901 -147.42 -671.875 288.607 -150.639 319.393 -624.346 PRESSAVG: 42983000 88.8557 -70.3635 -2.07129 -70.3635 -88.0505 12.9053 -2.07129 12.9053 -13.3105 GPRESSAVG: 42983000 86.4764 -72.8458 -1.10686 -70.4728 -86.0638 13.11 -0.694375 14.4071 -13.4294 TIMING: 42983000 CPU: 16335.2, 0.00888726/step Wall: 16335.2, 0.00888726/step, 17.3227 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42983000 1882.0001 10229.5159 6818.5190 72.3449 -67792.7448 -541.9916 0.0000 0.0000 21776.1880 -27556.1686 307.7303 -49332.3566 -27384.1946 308.8531 -438.3920 -402.1539 312123.0804 -4.1684 -4.3390 PRESSURE: 42983500 248.686 200.878 -178.518 200.878 -51.059 -89.2885 -178.518 -89.2885 -170.709 GPRESSURE: 42983500 174.462 322.78 -287.034 -14.5739 75.3173 -100.529 -87.8228 -56.3684 -115.713 PRESSAVG: 42983500 31.4453 -29.2517 -38.3889 -29.2517 -8.65273 -40.2241 -38.3889 -40.2241 -22.3556 GPRESSAVG: 42983500 30.1003 -29.2714 -39.0269 -28.583 -7.87009 -42.0625 -37.4188 -39.9296 -19.9614 TIMING: 42983500 CPU: 16339.7, 0.00892567/step Wall: 16339.7, 0.00892567/step, 17.3964 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42983500 1842.1776 10298.3502 6811.5137 89.3493 -67924.1231 -446.4598 0.0000 0.0000 21940.9976 -27388.1945 310.0593 -49329.1921 -27220.2254 308.8556 8.9730 44.6890 311802.7669 0.1456 0.7563 PRESSURE: 42984000 124.286 134.629 48.2215 134.629 385.555 99.2592 48.2215 99.2592 -571.641 GPRESSURE: 42984000 234.493 199.616 44.0585 -47.1093 196.895 185.596 35.1121 72.2959 -504.21 PRESSAVG: 42984000 50.1713 7.07926 21.4488 7.07926 -63.0706 67.0005 21.4488 67.0005 26.3227 GPRESSAVG: 42984000 51.4377 5.84423 22.381 4.30446 -63.9488 66.0864 24.1447 65.7993 24.4562 TIMING: 42984000 CPU: 16344.1, 0.00887122/step Wall: 16344.1, 0.00887122/step, 17.289 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42984000 1861.4394 10416.7596 6922.0643 80.3127 -67759.8086 -674.8486 0.0000 0.0000 21772.8188 -27381.2623 307.6827 -49154.0811 -27213.4832 309.3877 -20.6002 -24.2738 311723.8227 4.4745 3.9817 PRESSURE: 42984500 -149.025 95.8425 123.156 95.8425 -363.45 -204.81 123.156 -204.81 -54.2232 GPRESSURE: 42984500 -57.6248 -18.2709 57.6009 255.095 -488.058 -245.29 -67.4293 -99.0541 25.2918 PRESSAVG: 42984500 29.1169 21.1779 9.72649 21.1779 -40.1843 25.5872 9.72649 25.5872 2.54055 GPRESSAVG: 42984500 28.276 19.6647 10.2341 22.8628 -39.9194 25.0561 8.66411 26.6388 1.93022 TIMING: 42984500 CPU: 16348.6, 0.00893604/step Wall: 16348.6, 0.00893604/step, 17.4141 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42984500 1887.5683 10436.1365 6844.9133 88.3861 -67652.1967 -575.6242 0.0000 0.0000 22176.8363 -26793.9806 313.3921 -48970.8169 -26623.4963 311.5462 -188.8994 -173.4637 310562.8630 -2.8423 -3.2377 LDB: ============= START OF LOAD BALANCING ============== 16350.5 LDB: ============== END OF LOAD BALANCING =============== 16350.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16350.5 LDB: ============= START OF LOAD BALANCING ============== 16350.9 LDB: Largest compute 136 load 0.036416 is 12.1% of average load 0.300498 LDB: Average compute 0.011352 is 3.8% of average load 0.300498 LDB: TIME 16350.9 LOAD: AVG 0.300498 MAX 0.326036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16350.9 LOAD: AVG 0.300498 MAX 0.326036 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16350.9 LOAD: AVG 0.300498 MAX 0.317262 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16350.9 LDB: =============== DONE WITH MIGRATION ================ 16350.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 42985000 WRITING COORDINATES TO RESTART FILE AT STEP 42985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42985000 -15.9935 251.851 162.856 251.851 -400.913 -200.906 162.856 -200.906 -275.805 GPRESSURE: 42985000 166.661 328.231 254.611 405.246 -508.431 -268.819 -116.521 -130.204 -315.616 PRESSAVG: 42985000 32.949 32.9428 -31.2508 32.9428 -44.6721 27.9854 -31.2508 27.9854 -17.2062 GPRESSAVG: 42985000 34.1238 34.4916 -31.3766 32.4654 -43.9814 27.5471 -31.3427 26.7324 -17.5765 TIMING: 42985000 CPU: 16353.1, 0.00912589/step Wall: 16353.1, 0.00912589/step, 17.7828 hours remaining, 3720.070312 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: 42985000 1891.6576 10389.2861 6805.7410 87.3874 -67565.1554 -787.2858 0.0000 0.0000 22041.0091 -27137.3599 311.4726 -49178.3691 -26974.7996 311.2953 -230.9040 -219.1286 311145.6988 -9.6431 -9.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42985000 PRESSURE: 42985500 229.057 296.976 -165.062 296.976 503.42 -20.4677 -165.062 -20.4677 38.1043 GPRESSURE: 42985500 264.711 496.914 -201.423 -17.8559 401.707 197.973 53.4287 -38.507 198.418 PRESSAVG: 42985500 76.2203 11.8706 -37.6965 11.8706 -74.1929 48.5437 -37.6965 48.5437 28.0393 GPRESSAVG: 42985500 77.2189 10.9511 -38.8225 10.1282 -73.9243 47.693 -38.3229 48.998 28.7846 TIMING: 42985500 CPU: 16357.6, 0.00890914/step Wall: 16357.6, 0.00890914/step, 17.3592 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42985500 1880.3637 10362.2496 6887.8582 76.5577 -67724.2613 -408.3179 0.0000 0.0000 21981.2657 -26944.2842 310.6284 -48925.5499 -26780.4064 311.5159 256.8604 288.2785 313332.1447 10.0222 10.6931 PRESSURE: 42986000 453.26 155.901 -28.6648 155.901 -303.78 101.278 -28.6648 101.278 691.106 GPRESSURE: 42986000 396.758 351.283 22.1874 148.321 -188.947 -103.839 -13.0024 34.0674 633.744 PRESSAVG: 42986000 37.7549 27.3832 -62.7046 27.3832 9.39244 -0.654887 -62.7046 -0.654887 -13.0346 GPRESSAVG: 42986000 39.8439 27.2518 -61.286 27.7126 8.82535 -2.30187 -63.783 -2.11708 -13.4375 TIMING: 42986000 CPU: 16362, 0.00887539/step Wall: 16362, 0.00887539/step, 17.2922 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42986000 1886.3670 10442.7172 6915.3652 76.8915 -67877.3930 -412.7683 0.0000 0.0000 22130.4541 -26838.3664 312.7366 -48968.8205 -26667.8491 312.8926 280.1953 280.5181 311052.5944 11.3709 11.7439 LDB: ============= START OF LOAD BALANCING ============== 16364.9 LDB: ============== END OF LOAD BALANCING =============== 16364.9 LDB: =============== DONE WITH MIGRATION ================ 16364.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16365.2 LDB: Largest compute 1618 load 0.037557 is 12.5% of average load 0.301057 LDB: Average compute 0.011346 is 3.8% of average load 0.301057 LDB: TIME 16365.2 LOAD: AVG 0.301057 MAX 0.326256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16365.2 LOAD: AVG 0.301057 MAX 0.326256 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16365.2 LOAD: AVG 0.301057 MAX 0.319066 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16365.2 LDB: =============== DONE WITH MIGRATION ================ 16365.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42986500 74.8553 328.054 220.124 328.054 -312.482 227.028 220.124 227.028 -281.909 GPRESSURE: 42986500 16.4266 304.947 247.458 375.068 -278.375 153.908 55.7355 406.141 -199.418 PRESSAVG: 42986500 -51.2093 4.53347 -8.90842 4.53347 42.1436 27.8231 -8.90842 27.8231 1.22358 GPRESSAVG: 42986500 -53.2902 3.51623 -11.5197 5.23164 44.3668 28.4316 -7.76423 26.7643 1.13923 TIMING: 42986500 CPU: 16366.5, 0.00893416/step Wall: 16366.5, 0.00893416/step, 17.4055 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42986500 1881.6442 10443.6846 6859.3459 87.5752 -67708.3746 -643.6477 0.0000 0.0000 22257.7358 -26822.0367 314.5353 -49079.7725 -26650.2088 312.4328 -173.1788 -153.7888 312305.9179 -2.6140 -2.5947 PRESSURE: 42987000 -113.916 340.553 -321.932 340.553 -181.513 -50.1479 -321.932 -50.1479 -39.6912 GPRESSURE: 42987000 77.3819 426.137 -322.041 440.632 -318.169 -150.293 -131.006 -38.3285 -88.0528 PRESSAVG: 42987000 4.16223 -1.29562 -47.6685 -1.29562 -7.43961 5.43352 -47.6685 5.43352 -8.36324 GPRESSAVG: 42987000 4.56255 -0.752692 -47.193 -2.57787 -7.25304 5.6065 -46.9976 3.1804 -8.90773 TIMING: 42987000 CPU: 16371, 0.00891996/step Wall: 16371, 0.00891996/step, 17.3766 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42987000 1916.9953 10319.4522 6890.5472 81.9839 -67450.2218 -654.8393 0.0000 0.0000 22296.2340 -26599.8487 315.0793 -48896.0826 -26431.5427 312.8193 -111.7065 -109.6131 312463.4735 -3.8802 -3.8661 PRESSURE: 42987500 -675.266 228.202 377.187 228.202 223.011 -164.493 377.187 -164.493 206.289 GPRESSURE: 42987500 -406.098 250.888 462.406 412.137 27.6237 -239.231 228.016 -191.768 124.109 PRESSAVG: 42987500 5.09352 -4.21517 -14.9253 -4.21517 10.1905 24.2541 -14.9253 24.2541 11.1329 GPRESSAVG: 42987500 5.37354 -3.52323 -12.9553 -6.05418 9.75804 24.8461 -14.5216 27.849 10.5707 TIMING: 42987500 CPU: 16375.4, 0.00892824/step Wall: 16375.4, 0.00892824/step, 17.3915 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42987500 1870.0051 10568.2510 6895.0188 70.0810 -67706.6558 -579.1982 0.0000 0.0000 22015.7557 -26866.7424 311.1158 -48882.4981 -26693.4779 313.1821 -81.9889 -84.7886 311621.0328 8.8057 8.5674 LDB: ============= START OF LOAD BALANCING ============== 16379.2 LDB: ============== END OF LOAD BALANCING =============== 16379.2 LDB: =============== DONE WITH MIGRATION ================ 16379.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16379.5 LDB: Largest compute 2511 load 0.035633 is 11.9% of average load 0.300554 LDB: Average compute 0.011343 is 3.8% of average load 0.300554 LDB: TIME 16379.5 LOAD: AVG 0.300554 MAX 0.326857 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16379.5 LOAD: AVG 0.300554 MAX 0.326857 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16379.5 LOAD: AVG 0.300554 MAX 0.31779 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16379.5 LDB: =============== DONE WITH MIGRATION ================ 16379.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 42988000 -770.055 -41.955 -4.7282 -41.955 -399.248 -36.8232 -4.7282 -36.8232 -131.387 GPRESSURE: 42988000 -677.031 78.3519 87.1319 -40.1064 -324.05 -12.4334 7.39007 42.0131 -215.807 PRESSAVG: 42988000 -54.7491 8.99856 38.6147 8.99856 95.8547 5.54209 38.6147 5.54209 11.0755 GPRESSAVG: 42988000 -53.5507 7.68856 36.8212 9.33336 94.5191 4.14291 35.8929 4.10633 10.5405 TIMING: 42988000 CPU: 16379.9, 0.00895646/step Wall: 16379.9, 0.00895646/step, 17.4452 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42988000 1881.6303 10480.0030 6886.1449 90.7974 -67567.1344 -640.1101 0.0000 0.0000 21877.1302 -26991.5388 309.1568 -48868.6690 -26816.6217 311.8921 -433.5630 -405.6293 312128.2864 17.3937 17.1697 PRESSURE: 42988500 37.0852 230.635 162.05 230.635 360.657 241.445 162.05 241.445 296.817 GPRESSURE: 42988500 119.443 473.903 134.965 131.256 369.637 238.399 161.049 43.1388 296.207 PRESSAVG: 42988500 -15.5318 -10.071 -37.3174 -10.071 44.967 -52.0729 -37.3174 -52.0729 -19.8328 GPRESSAVG: 42988500 -17.251 -10.7909 -39.3697 -9.42077 45.4215 -52.802 -35.4654 -51.3489 -19.1836 TIMING: 42988500 CPU: 16384.3, 0.00888547/step Wall: 16384.3, 0.00888547/step, 17.3057 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42988500 1870.6577 10350.9899 6814.7761 100.9244 -67713.6533 -476.1960 0.0000 0.0000 21830.6737 -27221.8276 308.5003 -49052.5013 -27047.1471 311.0344 231.5196 261.7624 311343.5088 3.2008 2.9956 PRESSURE: 42989000 -30.7301 -148.153 258.767 -148.153 -70.7422 30.7956 258.767 30.7956 328.047 GPRESSURE: 42989000 -37.1112 -127.033 150.007 -30.3202 -0.913944 74.5389 266.087 -167.989 330.068 PRESSAVG: 42989000 -54.3554 21.5448 62.9915 21.5448 63.1473 -20.0604 62.9915 -20.0604 6.4558 GPRESSAVG: 42989000 -55.7055 22.5336 64.5927 22.1995 62.9964 -18.0974 60.5265 -20.8393 8.62965 TIMING: 42989000 CPU: 16388.8, 0.00894556/step Wall: 16388.8, 0.00894556/step, 17.4215 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42989000 1851.0988 10340.5337 6810.4348 73.5659 -67845.3126 -499.4994 0.0000 0.0000 21965.1199 -27304.0588 310.4002 -49269.1787 -27143.5930 309.8350 75.5250 97.3478 311320.7746 5.0825 5.3069 LDB: ============= START OF LOAD BALANCING ============== 16393.5 LDB: ============== END OF LOAD BALANCING =============== 16393.5 LDB: =============== DONE WITH MIGRATION ================ 16393.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16393.8 LDB: Largest compute 280 load 0.036905 is 12.3% of average load 0.300029 LDB: Average compute 0.011318 is 3.8% of average load 0.300029 LDB: TIME 16393.8 LOAD: AVG 0.300029 MAX 0.331867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16393.8 LOAD: AVG 0.300029 MAX 0.331867 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16393.8 LOAD: AVG 0.300029 MAX 0.316621 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16393.8 LDB: =============== DONE WITH MIGRATION ================ 16393.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 42989500 8.21654 -11.3659 234.766 -11.3659 -115.044 -16.9264 234.766 -16.9264 -344.05 GPRESSURE: 42989500 53.9486 -82.6285 38.0728 -38.1985 -77.1661 15.7944 342.965 -308.311 -293.253 PRESSAVG: 42989500 0.633007 -8.2022 9.77373 -8.2022 65.4585 41.4929 9.77373 41.4929 -23.7812 GPRESSAVG: 42989500 1.13936 -8.67283 7.42761 -8.87555 65.1476 42.1063 10.125 41.6567 -22.3671 TIMING: 42989500 CPU: 16393.3, 0.00897196/step Wall: 16393.3, 0.00897196/step, 17.4717 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42989500 1882.4853 10069.7789 6854.1850 85.6153 -67746.8237 -538.5050 0.0000 0.0000 21955.9186 -27437.3456 310.2702 -49393.2642 -27266.3552 310.0393 -150.2926 -105.4903 311678.7514 14.1034 14.6400 WRITING COORDINATES TO DCD FILE AT STEP 42990000 WRITING COORDINATES TO RESTART FILE AT STEP 42990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 42990000 -84.7385 371.645 184.448 371.645 168.643 -13.5012 184.448 -13.5012 -283.361 GPRESSURE: 42990000 -115.434 309.135 141.724 338.88 75.3466 -27.7539 177.456 -41.4308 -120.173 PRESSAVG: 42990000 -25.4869 28.5471 52.7377 28.5471 14.4414 69.4586 52.7377 69.4586 11.9423 GPRESSAVG: 42990000 -23.7577 26.7638 53.3034 29.4156 14.5642 69.6262 52.8953 69.1799 10.9737 TIMING: 42990000 CPU: 16397.8, 0.00892921/step Wall: 16397.8, 0.00892921/step, 17.3872 hours remaining, 3720.070312 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: 42990000 1874.0820 10268.6191 6853.2815 84.4593 -68006.3548 -533.7436 0.0000 0.0000 21859.3903 -27600.2662 308.9061 -49459.6566 -27421.7623 309.1267 -66.4856 -53.4203 311527.2620 0.2989 0.5934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42990000 WRITING VELOCITIES TO RESTART FILE AT STEP 42990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42990500 -79.3827 81.4702 -119.788 81.4702 164.327 277.762 -119.788 277.762 -191.083 GPRESSURE: 42990500 -167.481 -28.0513 -178.038 204.098 250.322 126.912 -80.4773 361.917 -61.8782 PRESSAVG: 42990500 16.2577 48.2551 33.8731 48.2551 3.5515 -55.3134 33.8731 -55.3134 3.43611 GPRESSAVG: 42990500 15.616 47.8074 33.7008 51.2097 5.13072 -57.0642 36.826 -55.3396 4.57974 TIMING: 42990500 CPU: 16402.2, 0.00895034/step Wall: 16402.2, 0.00895034/step, 17.4271 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42990500 1845.8582 10287.2731 6849.3157 84.5845 -67926.4691 -559.4249 0.0000 0.0000 21753.1191 -27665.7434 307.4043 -49418.8624 -27497.3371 307.8781 -35.3794 6.9875 311549.3916 7.7484 8.4422 LDB: ============= START OF LOAD BALANCING ============== 16407.8 LDB: ============== END OF LOAD BALANCING =============== 16407.8 LDB: =============== DONE WITH MIGRATION ================ 16407.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16408.1 LDB: Largest compute 2548 load 0.036778 is 12.2% of average load 0.300666 LDB: Average compute 0.011355 is 3.8% of average load 0.300666 LDB: TIME 16408.1 LOAD: AVG 0.300666 MAX 0.324097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16408.1 LOAD: AVG 0.300666 MAX 0.324097 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16408.1 LOAD: AVG 0.300666 MAX 0.318125 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16408.2 LDB: =============== DONE WITH MIGRATION ================ 16408.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 42991000 -324.448 214.907 -31.706 214.907 -211.795 -197.353 -31.706 -197.353 -288.698 GPRESSURE: 42991000 -186.275 91.5933 46.1006 135.78 -276.937 -196.351 -24.165 -218.395 -356.606 PRESSAVG: 42991000 -22.5718 23.8323 16.3702 23.8323 12.4562 -73.4674 16.3702 -73.4674 -8.61167 GPRESSAVG: 42991000 -22.2167 21.8264 15.8658 22.515 10.3889 -74.4632 18.311 -73.0111 -8.74408 TIMING: 42991000 CPU: 16406.7, 0.00900854/step Wall: 16406.7, 0.00900854/step, 17.5391 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42991000 1843.4966 10233.6468 6823.6244 72.7834 -67982.0492 -569.2651 0.0000 0.0000 21783.1507 -27794.6124 307.8287 -49577.7631 -27620.7599 307.2360 -274.9804 -273.2725 311579.9048 -6.2424 -6.8573 PRESSURE: 42991500 -82.4245 76.04 -72.1983 76.04 -511.768 -39.1588 -72.1983 -39.1588 871.775 GPRESSURE: 42991500 -11.5452 58.6587 -9.37447 -100.151 -428.865 -73.4948 60.8462 86.9975 776.882 PRESSAVG: 42991500 35.9609 69.4501 75.2462 69.4501 -32.6527 -22.5418 75.2462 -22.5418 -12.7633 GPRESSAVG: 42991500 33.8188 68.1671 75.4643 71.4122 -28.8501 -20.2636 75.5243 -22.7391 -12.7325 TIMING: 42991500 CPU: 16411.2, 0.00889408/step Wall: 16411.2, 0.00889407/step, 17.315 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42991500 1849.9803 10420.7845 6776.4197 85.3315 -67893.7306 -515.3106 0.0000 0.0000 21946.9005 -27329.6247 310.1427 -49276.5252 -27164.3601 309.7196 92.5277 112.1572 309530.8440 -3.1517 -2.5879 PRESSURE: 42992000 -450.155 -81.1535 256.304 -81.1535 398.281 140.828 256.304 140.828 439.31 GPRESSURE: 42992000 -334.662 -42.3238 323.819 12.0194 353.02 221.578 26.5929 -71.1484 420.276 PRESSAVG: 42992000 14.932 40.0158 12.9932 40.0158 -41.7057 18.1799 12.9932 18.1799 -16.6326 GPRESSAVG: 42992000 14.8251 40.9596 12.4947 38.3307 -42.6589 17.4253 10.826 19.9602 -16.9947 TIMING: 42992000 CPU: 16415.6, 0.00888233/step Wall: 16415.6, 0.00888233/step, 17.2909 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42992000 1816.4157 10295.6274 6863.7753 81.8827 -67733.5133 -606.5791 0.0000 0.0000 21874.5592 -27407.8321 309.1204 -49282.3913 -27238.2385 308.6367 129.1453 146.2111 312519.7109 -14.4687 -14.9428 PRESSURE: 42992500 64.5246 7.61261 43.3032 7.61261 75.3486 -174.878 43.3032 -174.878 -144.135 GPRESSURE: 42992500 30.5904 128.728 -77.7561 -54.4884 87.7023 -172.994 -179.443 -50.814 -34.87 PRESSAVG: 42992500 -41.793 -18.1263 26.2067 -18.1263 2.73187 35.9679 26.2067 35.9679 -9.50172 GPRESSAVG: 42992500 -42.4457 -16.7383 26.4729 -19.9918 1.03724 36.4758 28.3936 36.2087 -9.2742 TIMING: 42992500 CPU: 16420, 0.00880567/step Wall: 16420, 0.00880567/step, 17.1405 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42992500 1874.6255 10343.0102 6920.3498 79.4556 -67453.6923 -711.8765 0.0000 0.0000 22101.7242 -26846.4036 312.3306 -48948.1278 -26671.1913 310.3323 -1.4206 27.8076 310842.6387 -16.1876 -16.8942 LDB: ============= START OF LOAD BALANCING ============== 16422 LDB: ============== END OF LOAD BALANCING =============== 16422 LDB: =============== DONE WITH MIGRATION ================ 16422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16422.3 LDB: Largest compute 280 load 0.039707 is 13.2% of average load 0.301638 LDB: Average compute 0.011373 is 3.8% of average load 0.301638 LDB: TIME 16422.3 LOAD: AVG 0.301638 MAX 0.328746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16422.3 LOAD: AVG 0.301638 MAX 0.328746 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16422.3 LOAD: AVG 0.301638 MAX 0.318377 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16422.3 LDB: =============== DONE WITH MIGRATION ================ 16422.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 42993000 170.492 -190.969 119.917 -190.969 -52.7286 187.024 119.917 187.024 -209.384 GPRESSURE: 42993000 86.3605 -179.939 206.079 -53.64 48.7987 164.109 1.52015 190.738 -147.062 PRESSAVG: 42993000 30.9517 -5.41828 -66.873 -5.41828 2.26639 -13.8044 -66.873 -13.8044 22.0032 GPRESSAVG: 42993000 30.4083 -8.61484 -67.1848 -3.53136 0.43141 -11.9107 -67.855 -16.5189 21.7636 TIMING: 42993000 CPU: 16424.5, 0.00895698/step Wall: 16424.5, 0.00895698/step, 17.4338 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42993000 1892.9404 10326.9323 6887.5515 74.7310 -67445.9040 -602.8207 0.0000 0.0000 22149.8834 -26716.6860 313.0112 -48866.5694 -26556.2069 312.1107 -30.5401 -3.9678 312290.8559 18.4071 17.5345 PRESSURE: 42993500 -254.221 293.078 64.283 293.078 -1044.95 207.031 64.283 207.031 -300.41 GPRESSURE: 42993500 -212.815 404.18 -32.9468 118.796 -848.39 232.147 -22.2594 76.3903 -442.968 PRESSAVG: 42993500 31.2958 -9.90279 -41.8248 -9.90279 42.4419 -38.672 -41.8248 -38.672 19.1821 GPRESSAVG: 42993500 29.2576 -7.8617 -40.639 -10.1247 43.6476 -37.444 -43.2653 -36.2658 18.5638 TIMING: 42993500 CPU: 16428.9, 0.00886238/step Wall: 16428.9, 0.00886238/step, 17.2484 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42993500 1896.3165 10372.5996 6939.5414 82.1593 -67476.3747 -771.1348 0.0000 0.0000 22002.6743 -26954.2182 310.9309 -48956.8925 -26777.1144 312.2929 -533.1925 -501.3911 311113.6528 30.9733 30.4897 PRESSURE: 42994000 -116.032 -597.992 402.006 -597.992 -485.76 -65.9095 402.006 -65.9095 -78.1785 GPRESSURE: 42994000 -147.334 -754.728 337.848 -561.019 -292.521 -250.971 374.875 -166.318 -168.569 PRESSAVG: 42994000 -45.4417 -22.618 67.307 -22.618 8.86116 -11.1861 67.307 -11.1861 -12.6125 GPRESSAVG: 42994000 -46.5637 -21.5965 68.3795 -23.9496 6.90703 -12.2791 69.0045 -10.4809 -13.7467 TIMING: 42994000 CPU: 16433.4, 0.00891923/step Wall: 16433.4, 0.00891923/step, 17.3578 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42994000 1885.4723 10332.2014 6891.4425 81.4397 -67334.6448 -831.2132 0.0000 0.0000 22064.3623 -26910.9397 311.8026 -48975.3020 -26732.5764 312.1526 -226.6568 -202.8079 311678.1382 -16.3977 -17.8011 LDB: ============= START OF LOAD BALANCING ============== 16436.2 LDB: ============== END OF LOAD BALANCING =============== 16436.2 LDB: =============== DONE WITH MIGRATION ================ 16436.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16436.6 LDB: Largest compute 123 load 0.035483 is 11.8% of average load 0.300463 LDB: Average compute 0.011349 is 3.8% of average load 0.300463 LDB: TIME 16436.6 LOAD: AVG 0.300463 MAX 0.322415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16436.6 LOAD: AVG 0.300463 MAX 0.322415 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16436.6 LOAD: AVG 0.300463 MAX 0.318374 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16436.6 LDB: =============== DONE WITH MIGRATION ================ 16436.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 42994500 -746.163 358.909 166.173 358.909 -498.806 -94.12 166.173 -94.12 -91.6217 GPRESSURE: 42994500 -757.858 76.8581 -14.1219 304.835 -368.855 -18.8602 261.345 -129.173 -139.263 PRESSAVG: 42994500 -26.8109 -18.3076 56.3423 -18.3076 22.9359 26.0633 56.3423 26.0633 23.6313 GPRESSAVG: 42994500 -26.5242 -18.2697 55.5562 -15.507 22.0614 28.5357 55.5291 24.2665 22.5973 TIMING: 42994500 CPU: 16437.9, 0.00894749/step Wall: 16437.9, 0.00894749/step, 17.4116 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42994500 1883.8059 10401.9392 6878.2962 81.7684 -67895.7614 -611.2273 0.0000 0.0000 22001.5099 -27259.6692 310.9144 -49261.1791 -27082.3604 311.6341 -445.5301 -421.9918 311870.7288 6.5854 6.0449 WRITING COORDINATES TO DCD FILE AT STEP 42995000 WRITING COORDINATES TO RESTART FILE AT STEP 42995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 42995000 -3.25121 -23.021 195.639 -23.021 -126.226 -149.382 195.639 -149.382 -120.381 GPRESSURE: 42995000 -12.4683 -3.9458 238.6 2.2052 28.3992 -32.0296 101.886 118.343 -210.582 PRESSAVG: 42995000 -8.52507 32.4572 -40.3233 32.4572 21.0217 -0.490164 -40.3233 -0.490164 10.127 GPRESSAVG: 42995000 -8.08299 31.6718 -39.0624 31.3482 22.9438 0.498888 -39.6836 -0.140665 10.9415 TIMING: 42995000 CPU: 16442.3, 0.00889626/step Wall: 16442.3, 0.00889626/step, 17.3106 hours remaining, 3720.070312 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: 42995000 1906.5552 10372.7460 6881.6768 84.6981 -68014.4472 -469.0246 0.0000 0.0000 21981.8716 -27255.9241 310.6369 -49237.7957 -27079.7925 310.0093 -83.2860 -64.8837 310622.8473 7.5412 8.6008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42995000 PRESSURE: 42995500 -190.981 -264.722 -333.26 -264.722 -42.0616 25.1616 -333.26 25.1616 -270.336 GPRESSURE: 42995500 17.5152 -182.835 -172.966 -281.269 -91.7325 121.659 -603.082 -71.1235 -349.27 PRESSAVG: 42995500 32.8384 34.3969 49.9646 34.3969 66.239 29.7124 49.9646 29.7124 -0.680338 GPRESSAVG: 42995500 32.545 36.3704 49.2882 35.0059 64.7342 28.0381 48.7686 29.3481 -1.73661 TIMING: 42995500 CPU: 16446.8, 0.0089433/step Wall: 16446.8, 0.0089433/step, 17.4009 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42995500 1855.1144 10326.6684 6896.2967 84.6590 -67559.5073 -814.6345 0.0000 0.0000 21931.7872 -27279.6162 309.9292 -49211.4033 -27101.3442 309.8891 -167.7931 -141.1624 310481.1630 32.7990 31.8475 LDB: ============= START OF LOAD BALANCING ============== 16450.5 LDB: ============== END OF LOAD BALANCING =============== 16450.5 LDB: =============== DONE WITH MIGRATION ================ 16450.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16450.9 LDB: Largest compute 2501 load 0.036738 is 12.2% of average load 0.301211 LDB: Average compute 0.011363 is 3.8% of average load 0.301211 LDB: TIME 16450.9 LOAD: AVG 0.301211 MAX 0.322089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16450.9 LOAD: AVG 0.301211 MAX 0.322089 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16450.9 LOAD: AVG 0.301211 MAX 0.318551 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16450.9 LDB: =============== DONE WITH MIGRATION ================ 16450.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 42996000 -869.976 -110.22 -135.971 -110.22 -51.0582 -68.005 -135.971 -68.005 -342.345 GPRESSURE: 42996000 -875.71 -200.656 -185.289 -72.1296 -102.455 -65.953 -186.462 71.4105 -300.095 PRESSAVG: 42996000 -27.4445 -1.25662 -12.3117 -1.25662 -33.0321 -0.509938 -12.3117 -0.509938 3.3144 GPRESSAVG: 42996000 -29.4303 -0.293847 -14.0703 -3.66746 -33.8499 1.15686 -8.10397 -0.810565 3.05832 TIMING: 42996000 CPU: 16451.3, 0.00894937/step Wall: 16451.3, 0.00894937/step, 17.4115 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42996000 1932.8145 10445.9944 6888.7044 84.0979 -67727.8239 -616.9598 0.0000 0.0000 21945.4683 -27047.7042 310.1225 -48993.1725 -26876.4658 310.2813 -421.1265 -426.0867 312619.3342 -19.0540 -20.0740 PRESSURE: 42996500 226.473 268.908 -128.95 268.908 69.3354 126.75 -128.95 126.75 214.934 GPRESSURE: 42996500 172.79 405.686 -252.388 9.76117 184.141 52.8171 -47.2733 45.5504 233.147 PRESSAVG: 42996500 -64.5945 7.82027 -57.3377 7.82027 31.7275 -31.3765 -57.3377 -31.3765 -17.001 GPRESSAVG: 42996500 -65.5985 8.67564 -57.721 7.83026 29.4744 -28.8513 -59.1121 -32.0098 -16.5008 TIMING: 42996500 CPU: 16455.7, 0.00894427/step Wall: 16455.7, 0.00894427/step, 17.4003 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42996500 1898.0176 10245.5357 6914.4682 92.8459 -67921.1158 -411.8959 0.0000 0.0000 21918.9394 -27263.2048 309.7476 -49182.1442 -27089.4642 310.6166 170.2475 196.6926 312696.6095 -16.6227 -17.5417 PRESSURE: 42997000 15.9876 8.82456 -144.823 8.82456 369.007 25.9538 -144.823 25.9538 365.514 GPRESSURE: 42997000 9.02761 -37.6647 -132.73 85.5073 504.398 92.408 -99.1544 -62.5959 307.473 PRESSAVG: 42997000 -6.20142 -11.1602 -40.0797 -11.1602 -1.58627 -20.5337 -40.0797 -20.5337 -19.0312 GPRESSAVG: 42997000 -7.76106 -9.41782 -40.7556 -12.3086 -0.86237 -20.485 -41.1217 -20.9345 -18.5538 TIMING: 42997000 CPU: 16460.2, 0.00900619/step Wall: 16460.2, 0.00900619/step, 17.5195 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42997000 1827.7979 10400.4534 6903.0432 82.9837 -67798.7777 -547.2555 0.0000 0.0000 21864.7139 -27267.0411 308.9813 -49131.7550 -27096.0399 310.8390 250.1696 273.6328 311267.4483 -8.9396 -9.0591 LDB: ============= START OF LOAD BALANCING ============== 16464.9 LDB: ============== END OF LOAD BALANCING =============== 16464.9 LDB: =============== DONE WITH MIGRATION ================ 16464.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16465.3 LDB: Largest compute 2566 load 0.037163 is 12.4% of average load 0.300521 LDB: Average compute 0.011348 is 3.8% of average load 0.300521 LDB: TIME 16465.3 LOAD: AVG 0.300521 MAX 0.330585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16465.3 LOAD: AVG 0.300521 MAX 0.330585 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16465.3 LOAD: AVG 0.300521 MAX 0.318071 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16465.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16465.3 PRESSURE: 42997500 484.825 -128.341 -195.974 -128.341 -98.1545 220.664 -195.974 220.664 -124.795 GPRESSURE: 42997500 621.495 -39.9741 -184.712 -235.441 -152.394 230.978 -250.367 171.208 -179.342 PRESSAVG: 42997500 -5.57802 -56.6248 -50.5522 -56.6248 -19.0327 57.2482 -50.5522 57.2482 9.33807 GPRESSAVG: 42997500 -4.59096 -57.9308 -50.6029 -57.2541 -19.32 57.1113 -47.1819 58.4898 9.81249 TIMING: 42997500 CPU: 16464.8, 0.00901934/step Wall: 16464.8, 0.00901934/step, 17.5439 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42997500 1873.4385 10404.5021 6876.4337 82.3915 -67763.5326 -738.1237 0.0000 0.0000 21999.3219 -27265.5686 310.8835 -49264.8905 -27098.3244 310.5080 87.2919 96.5864 310508.9160 -5.0909 -4.6995 PRESSURE: 42998000 17.7847 -53.8515 -363.001 -53.8515 409.563 -15.0233 -363.001 -15.0233 -47.0145 GPRESSURE: 42998000 -58.1705 -58.8918 -561.842 -213.441 418.265 -74.6401 -42.2396 45.2317 67.7629 PRESSAVG: 42998000 10.6419 -48.8937 -14.3321 -48.8937 -9.21048 17.5926 -14.3321 17.5926 -19.8514 GPRESSAVG: 42998000 12.6593 -47.3434 -13.5269 -50.102 -9.59644 18.5087 -15.5912 16.3752 -20.0217 TIMING: 42998000 CPU: 16469.3, 0.0090252/step Wall: 16469.3, 0.0090252/step, 17.554 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42998000 1861.7335 10483.9602 6881.2358 92.5981 -67892.7046 -447.7723 0.0000 0.0000 21999.6135 -27021.3358 310.8876 -49020.9493 -26859.5575 310.9967 126.7778 142.6190 311248.6359 -6.1400 -5.6529 PRESSURE: 42998500 191.14 -321.916 -257.149 -321.916 -93.0737 207.376 -257.149 207.376 -41.8656 GPRESSURE: 42998500 241.54 -291.502 9.88453 -174.338 -200.796 286.957 -145.193 370.663 56.1967 PRESSAVG: 42998500 72.13 40.5777 32.1167 40.5777 -74.2068 -11.0664 32.1167 -11.0664 2.27364 GPRESSAVG: 42998500 73.929 38.7831 31.3683 42.5331 -74.8312 -12.2971 31.9411 -12.2944 2.98201 TIMING: 42998500 CPU: 16473.8, 0.00905431/step Wall: 16473.8, 0.00905431/step, 17.6094 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42998500 1818.3365 10452.6671 6839.8071 91.9756 -67778.6623 -621.3448 0.0000 0.0000 21839.8491 -27357.3717 308.6299 -49197.2208 -27183.2114 310.6913 18.7335 32.3137 311416.2343 0.0656 0.6933 LDB: ============= START OF LOAD BALANCING ============== 16479.3 LDB: ============== END OF LOAD BALANCING =============== 16479.3 LDB: =============== DONE WITH MIGRATION ================ 16479.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16479.7 LDB: Largest compute 107 load 0.036983 is 12.3% of average load 0.300917 LDB: Average compute 0.011335 is 3.8% of average load 0.300917 LDB: TIME 16479.7 LOAD: AVG 0.300917 MAX 0.324675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16479.7 LOAD: AVG 0.300917 MAX 0.324675 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16479.7 LOAD: AVG 0.300917 MAX 0.318949 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16479.7 LDB: =============== DONE WITH MIGRATION ================ 16479.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 42999000 49.9335 16.5413 38.0753 16.5413 -196.838 -9.30624 38.0753 -9.30624 -581.398 GPRESSURE: 42999000 82.3976 -171.656 156.252 -12.7845 -174.479 -141.952 25.6243 185.838 -565.295 PRESSAVG: 42999000 -9.57361 21.7593 60.1139 21.7593 -46.6026 15.0224 60.1139 15.0224 -1.98799 GPRESSAVG: 42999000 -8.57985 22.0041 59.539 20.7974 -47.7012 17.3911 58.9971 12.6307 -2.47373 TIMING: 42999000 CPU: 16478.3, 0.0089778/step Wall: 16478.3, 0.0089778/step, 17.4593 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42999000 1834.6212 10351.9494 6938.1947 82.9322 -67824.2897 -606.6151 0.0000 0.0000 21858.6425 -27364.5650 308.8955 -49223.2075 -27197.7756 310.0840 -242.7675 -219.1254 312766.8909 -19.3881 -19.5849 PRESSURE: 42999500 -700.303 -293.565 -27.5213 -293.565 -445.937 -23.996 -27.5213 -23.996 -322.657 GPRESSURE: 42999500 -607.969 -212.356 -56.7935 -384.922 -327.999 5.02096 358.833 -8.8336 -374.396 PRESSAVG: 42999500 -14.045 69.5275 11.9605 69.5275 -0.337039 9.69314 11.9605 9.69314 1.07936 GPRESSAVG: 42999500 -13.9698 69.0749 12.7591 68.2177 -1.4477 10.1719 12.675 10.6129 1.15575 TIMING: 42999500 CPU: 16482.7, 0.00891915/step Wall: 16482.7, 0.00891915/step, 17.344 hours remaining, 3720.070312 MB of memory in use. ENERGY: 42999500 1837.6529 10248.4384 6825.9782 83.8877 -67763.7399 -594.3598 0.0000 0.0000 22058.3000 -27303.8424 311.7170 -49362.1424 -27130.2559 309.7182 -489.6325 -436.7882 311934.0131 -4.4342 -4.7539 WRITING COORDINATES TO DCD FILE AT STEP 43000000 WRITING COORDINATES TO RESTART FILE AT STEP 43000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43000000 -180.457 333.148 -145.859 333.148 -53.9935 -50.2956 -145.859 -50.2956 -105.295 GPRESSURE: 43000000 -136.81 325.929 -97.8248 615.622 -143.363 103.443 -22.1101 80.5996 7.67825 PRESSAVG: 43000000 69.5204 4.0083 -40.9845 4.0083 -18.7126 4.19952 -40.9845 4.19952 12.8023 GPRESSAVG: 43000000 70.6056 5.89813 -39.904 2.01814 -20.7018 3.93154 -41.4535 4.89925 11.1027 TIMING: 43000000 CPU: 16487.2, 0.00899892/step Wall: 16487.2, 0.00899892/step, 17.4979 hours remaining, 3720.070312 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: 43000000 1906.3855 10282.5020 6846.1644 78.7663 -67777.2673 -560.5490 0.0000 0.0000 21784.2988 -27439.6994 307.8449 -49223.9982 -27268.6866 309.5385 -113.2485 -90.8318 310987.3783 21.2034 20.3355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000000 PRESSURE: 43000500 -307.258 34.5133 42.342 34.5133 -2.58433 -223.837 42.342 -223.837 -689.502 GPRESSURE: 43000500 -354.338 -37.8091 25.8046 110.949 112.052 -140.569 23.5034 -292.791 -665.194 PRESSAVG: 43000500 28.205 4.4522 25.7551 4.4522 10.7521 -29.2457 25.7551 -29.2457 -7.04333 GPRESSAVG: 43000500 26.5403 3.41025 26.0743 4.80673 12.062 -30.365 26.8819 -27.7363 -5.54261 TIMING: 43000500 CPU: 16491.7, 0.00899789/step Wall: 16491.7, 0.00899789/step, 17.4947 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43000500 1896.9683 10369.8215 6883.4700 98.7935 -68050.2443 -607.1318 0.0000 0.0000 22046.0335 -27362.2892 311.5436 -49408.3227 -27185.1542 309.9913 -333.1149 -302.4935 310919.4409 10.6379 11.0199 LDB: ============= START OF LOAD BALANCING ============== 16493.7 LDB: ============== END OF LOAD BALANCING =============== 16493.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16493.7 LDB: ============= START OF LOAD BALANCING ============== 16494.1 LDB: Largest compute 2566 load 0.036408 is 12.1% of average load 0.301608 LDB: Average compute 0.011355 is 3.8% of average load 0.301608 LDB: TIME 16494.1 LOAD: AVG 0.301608 MAX 0.333373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16494.1 LOAD: AVG 0.301608 MAX 0.333373 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16494.1 LOAD: AVG 0.301608 MAX 0.31917 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16494.1 LDB: =============== DONE WITH MIGRATION ================ 16494.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43001000 -25.7154 19.3715 -15.5253 19.3715 -58.2591 583.92 -15.5253 583.92 240.991 GPRESSURE: 43001000 -31.5761 7.30193 37.103 107.112 -7.78795 568.122 12.2184 474.566 296.963 PRESSAVG: 43001000 48.7456 64.8575 33.8526 64.8575 -45.953 33.4651 33.8526 33.4651 7.98385 GPRESSAVG: 43001000 48.347 64.2941 31.0923 63.5635 -47.884 33.6696 31.2922 32.662 5.36581 TIMING: 43001000 CPU: 16496.2, 0.00901084/step Wall: 16496.2, 0.00901084/step, 17.5186 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43001000 1906.1824 10442.4556 6826.3248 87.7828 -67843.7847 -595.6853 0.0000 0.0000 21784.8840 -27391.8404 307.8532 -49176.7244 -27222.1541 309.3976 52.3387 85.8663 310657.3045 3.5922 1.9430 PRESSURE: 43001500 43.8693 114.199 -34.4241 114.199 -205.649 -38.5036 -34.4241 -38.5036 -158.201 GPRESSURE: 43001500 -60.9286 -8.02378 -109.642 120.886 -25.4239 -70.5142 127.292 -44.4896 -156.217 PRESSAVG: 43001500 -54.318 -17.3824 -13.8388 -17.3824 55.4026 -3.13816 -13.8388 -3.13816 -4.46374 GPRESSAVG: 43001500 -55.1097 -17.9541 -12.6994 -17.2114 56.9056 -3.40586 -13.8687 -2.68628 -4.7508 TIMING: 43001500 CPU: 16500.7, 0.00891491/step Wall: 16500.7, 0.00891491/step, 17.3308 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43001500 1873.7199 10254.4482 6877.4946 79.6197 -67916.8919 -558.7175 0.0000 0.0000 21947.9770 -27442.3500 310.1579 -49390.3271 -27263.7104 310.0615 -106.6601 -80.8565 310332.4111 -1.1264 -0.9849 PRESSURE: 43002000 -247.125 -180.576 -168.301 -180.576 -513.77 205.295 -168.301 205.295 -171.389 GPRESSURE: 43002000 -227.478 -317.313 -270.05 -198.337 -331.319 42.3681 -343.134 302.244 -284.504 PRESSAVG: 43002000 -10.8373 22.1906 -38.617 22.1906 0.969308 22.2211 -38.617 22.2211 -18.5306 GPRESSAVG: 43002000 -9.57146 21.611 -39.3234 21.2229 -0.568929 22.1071 -38.3061 24.0874 -20.9959 TIMING: 43002000 CPU: 16505.2, 0.00893478/step Wall: 16505.2, 0.00893478/step, 17.3682 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43002000 1849.4520 10281.0170 6884.1054 78.1068 -67764.8228 -636.1600 0.0000 0.0000 22107.5167 -27200.7850 312.4125 -49308.3017 -27023.5929 310.3149 -310.7612 -281.1001 311110.6032 -9.4662 -10.3788 LDB: ============= START OF LOAD BALANCING ============== 16508 LDB: ============== END OF LOAD BALANCING =============== 16508 LDB: =============== DONE WITH MIGRATION ================ 16508 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16508.4 LDB: Largest compute 123 load 0.036441 is 12.1% of average load 0.301409 LDB: Average compute 0.011360 is 3.8% of average load 0.301409 LDB: TIME 16508.4 LOAD: AVG 0.301409 MAX 0.330131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16508.4 LOAD: AVG 0.301409 MAX 0.330131 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16508.4 LOAD: AVG 0.301409 MAX 0.319437 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16508.4 LDB: =============== DONE WITH MIGRATION ================ 16508.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43002500 -480.93 391.753 136.748 391.753 -163.616 -14.1192 136.748 -14.1192 -19.1796 GPRESSURE: 43002500 -416.475 545.049 122.082 314.889 -199.124 -24.5664 30.5693 121.168 -90.209 PRESSAVG: 43002500 -10.393 -3.55748 -6.27775 -3.55748 -40.4888 85.2176 -6.27775 85.2176 4.17005 GPRESSAVG: 43002500 -10.1133 -2.96201 -5.85645 -4.62395 -42.5153 84.226 -7.44701 85.1644 4.7765 TIMING: 43002500 CPU: 16509.7, 0.00897897/step Wall: 16509.7, 0.00897897/step, 17.4529 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43002500 1878.4045 10303.1979 6808.8106 76.6573 -67947.3004 -549.1621 0.0000 0.0000 22093.7177 -27335.6745 312.2175 -49429.3922 -27166.3573 309.8996 -221.2418 -235.2694 310351.8448 -15.5706 -15.9507 PRESSURE: 43003000 -630.399 -88.7136 468.198 -88.7136 -288.181 -209.192 468.198 -209.192 837.345 GPRESSURE: 43003000 -572.413 -132.601 323.038 -72.3074 -235.012 -105.205 341.98 -251.753 765.318 PRESSAVG: 43003000 25.9605 -35.7961 50.871 -35.7961 1.81998 35.9871 50.871 35.9871 -21.6139 GPRESSAVG: 43003000 25.3887 -36.0752 50.667 -35.4919 -0.0878365 36.6714 49.9403 36.6489 -22.0788 TIMING: 43003000 CPU: 16514.1, 0.00891569/step Wall: 16514.1, 0.00891568/step, 17.3286 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43003000 1805.7632 10361.6307 6877.8909 81.1002 -67965.9958 -610.5264 0.0000 0.0000 21761.0175 -27689.1197 307.5159 -49450.1372 -27511.1935 309.5395 -27.0782 -14.0357 310131.1603 2.0555 1.0740 PRESSURE: 43003500 854.353 -7.62258 -186.385 -7.62258 86.1886 120.366 -186.385 120.366 111.37 GPRESSURE: 43003500 787.276 -141.626 -212.182 23.384 94.3681 121.516 -9.97487 -159.406 132.941 PRESSAVG: 43003500 37.3634 37.4643 28.4025 37.4643 -28.7695 58.5851 28.4025 58.5851 -16.6234 GPRESSAVG: 43003500 34.4019 35.7945 26.9299 38.9498 -29.0962 59.4172 28.4913 57.9399 -15.8529 TIMING: 43003500 CPU: 16518.6, 0.00891707/step Wall: 16518.6, 0.00891708/step, 17.3301 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43003500 1839.8822 10374.7297 6932.9807 89.7734 -67968.0366 -552.7016 0.0000 0.0000 21874.2349 -27409.1373 309.1159 -49283.3722 -27231.4910 308.4844 350.6371 338.1949 310686.5021 -2.6765 -3.5158 LDB: ============= START OF LOAD BALANCING ============== 16522.3 LDB: ============== END OF LOAD BALANCING =============== 16522.3 LDB: =============== DONE WITH MIGRATION ================ 16522.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16522.7 LDB: Largest compute 2597 load 0.037337 is 12.4% of average load 0.300893 LDB: Average compute 0.011355 is 3.8% of average load 0.300893 LDB: TIME 16522.7 LOAD: AVG 0.300893 MAX 0.32324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16522.7 LOAD: AVG 0.300893 MAX 0.32324 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16522.7 LOAD: AVG 0.300893 MAX 0.318237 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16522.7 LDB: =============== DONE WITH MIGRATION ================ 16522.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43004000 -937.433 272.453 168.884 272.453 -297.576 -80.0244 168.884 -80.0244 -455.533 GPRESSURE: 43004000 -822.69 349.259 81.0453 197.264 -361.732 -27.8116 256.579 39.7285 -433.487 PRESSAVG: 43004000 -17.4722 -10.9823 62.7388 -10.9823 5.66217 -6.67384 62.7388 -6.67384 9.0042 GPRESSAVG: 43004000 -15.4579 -12.2841 63.8542 -11.5894 4.65637 -5.76392 63.3657 -6.99664 9.28813 TIMING: 43004000 CPU: 16523.1, 0.00900385/step Wall: 16523.1, 0.00900385/step, 17.4975 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43004000 1917.0751 10292.5220 6920.3465 95.6424 -67801.1412 -626.1273 0.0000 0.0000 21782.9933 -27418.6892 307.8265 -49201.6825 -27248.7220 308.7946 -563.5139 -539.3032 311488.2436 -0.9353 -0.5045 PRESSURE: 43004500 -158.761 -607.19 347.707 -607.19 -359.202 266.726 347.707 266.726 -261.814 GPRESSURE: 43004500 -66.8966 -573.527 408.573 -474.372 -376.592 230.189 182.592 323.701 -291.612 PRESSAVG: 43004500 29.2189 49.061 41.4456 49.061 -66.3169 -5.56765 41.4456 -5.56765 -11.2531 GPRESSAVG: 43004500 27.7447 49.2172 41.3061 50.661 -66.8505 -6.03436 44.9879 -5.80756 -10.9375 TIMING: 43004500 CPU: 16527.6, 0.00894734/step Wall: 16527.6, 0.00894734/step, 17.3864 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43004500 1870.9756 10326.3599 6855.2910 76.4100 -67730.1480 -612.9590 0.0000 0.0000 21993.5090 -27220.5615 310.8014 -49214.0704 -27050.7899 309.6786 -259.9255 -245.0336 310445.9448 -16.1170 -16.6811 WRITING COORDINATES TO DCD FILE AT STEP 43005000 WRITING COORDINATES TO RESTART FILE AT STEP 43005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43005000 419.851 355.042 -59.5537 355.042 -66.4073 243.873 -59.5537 243.873 239.922 GPRESSURE: 43005000 330.767 330.194 -12.8804 392.824 -81.7898 294.772 13.9456 92.3087 378.639 PRESSAVG: 43005000 32.3754 73.4932 49.7451 73.4932 -33.9356 -26.4999 49.7451 -26.4999 -23.1198 GPRESSAVG: 43005000 30.9566 73.2844 50.376 71.0409 -33.0142 -25.0478 48.3569 -25.1535 -22.3795 TIMING: 43005000 CPU: 16532, 0.00891636/step Wall: 16532, 0.00891636/step, 17.325 hours remaining, 3720.070312 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: 43005000 1877.5366 10261.4015 6848.3229 89.3654 -67906.0575 -645.0964 0.0000 0.0000 22006.0709 -27468.4567 310.9789 -49474.5275 -27291.4094 309.8285 197.7884 209.2055 309960.0709 -8.2267 -8.1457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43005000 LDB: ============= START OF LOAD BALANCING ============== 16536.6 LDB: ============== END OF LOAD BALANCING =============== 16536.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16536.6 LDB: ============= START OF LOAD BALANCING ============== 16537 LDB: Largest compute 280 load 0.038898 is 12.9% of average load 0.302372 LDB: Average compute 0.011394 is 3.8% of average load 0.302372 LDB: TIME 16537 LOAD: AVG 0.302372 MAX 0.331146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16537 LOAD: AVG 0.302372 MAX 0.331146 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16537 LOAD: AVG 0.302372 MAX 0.320112 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16537 LDB: =============== DONE WITH MIGRATION ================ 16537 Info: useSync: 1 useProxySync: 0 PRESSURE: 43005500 -116.228 -39.9363 185.484 -39.9363 344.023 -81.5984 185.484 -81.5984 -613.628 GPRESSURE: 43005500 -63.6429 49.51 89.4053 -30.8213 250.436 0.476334 287.363 -61.6365 -535.368 PRESSAVG: 43005500 43.4281 61.8553 -16.196 61.8553 -80.0522 50.0327 -16.196 50.0327 -13.8099 GPRESSAVG: 43005500 44.6812 60.1259 -17.3308 62.4637 -81.5035 48.4264 -15.3266 51.4253 -13.6728 TIMING: 43005500 CPU: 16536.5, 0.00896808/step Wall: 16536.5, 0.00896808/step, 17.4242 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43005500 1932.7553 10372.3539 6822.9350 94.5666 -67812.6413 -674.6946 0.0000 0.0000 21734.5645 -27530.1606 307.1421 -49264.7251 -27361.8809 309.3401 -128.6111 -116.1914 309921.3551 -16.8114 -16.8317 PRESSURE: 43006000 -195.284 -170.138 117.426 -170.138 157.312 -119.554 117.426 -119.554 97.6407 GPRESSURE: 43006000 -30.1065 43.4053 70.911 -171.081 150.43 -162.755 144.995 71.9728 47.4042 PRESSAVG: 43006000 28.1013 33.0267 34.0743 33.0267 -2.9715 82.5589 34.0743 82.5589 4.44115 GPRESSAVG: 43006000 28.2802 32.8323 35.3428 32.9446 -2.9295 84.2683 33.7264 82.3433 3.15572 TIMING: 43006000 CPU: 16540.9, 0.00887864/step Wall: 16540.9, 0.00887864/step, 17.2492 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43006000 1867.4024 10253.0500 6801.7434 84.9912 -68138.1646 -344.9330 0.0000 0.0000 21924.0196 -27551.8910 309.8194 -49475.9106 -27379.7136 309.1519 19.8895 55.9093 310909.3544 9.8570 9.5021 PRESSURE: 43006500 16.6597 132.214 -190.9 132.214 236.01 202.204 -190.9 202.204 616.958 GPRESSURE: 43006500 43.8695 40.9483 -121.103 89.1218 235.141 328.957 -200.065 93.9091 635.764 PRESSAVG: 43006500 36.0336 13.1063 63.3654 13.1063 -22.1725 51.7189 63.3654 51.7189 1.51774 GPRESSAVG: 43006500 33.6174 13.2683 64.0736 11.4914 -23.5632 52.3564 61.0074 52.0585 1.97054 TIMING: 43006500 CPU: 16545.4, 0.00896073/step Wall: 16545.4, 0.00896073/step, 17.4075 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43006500 1832.1992 10338.3379 6855.8079 90.5162 -67888.7119 -440.6446 0.0000 0.0000 21848.0561 -27364.4392 308.7459 -49212.4953 -27183.2207 309.0987 289.8759 304.9249 310389.2874 5.1263 4.0083 LDB: ============= START OF LOAD BALANCING ============== 16550.9 LDB: ============== END OF LOAD BALANCING =============== 16550.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16550.9 LDB: ============= START OF LOAD BALANCING ============== 16551.3 LDB: Largest compute 2548 load 0.037598 is 12.5% of average load 0.301507 LDB: Average compute 0.011371 is 3.8% of average load 0.301507 LDB: TIME 16551.3 LOAD: AVG 0.301507 MAX 0.328652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16551.3 LOAD: AVG 0.301507 MAX 0.328652 PROXIES: TOTAL 1099 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16551.3 LOAD: AVG 0.301507 MAX 0.319207 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16551.3 LDB: =============== DONE WITH MIGRATION ================ 16551.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43007000 270.824 -217.611 -460.616 -217.611 -195.054 23.8301 -460.616 23.8301 -771.187 GPRESSURE: 43007000 193.757 -147.718 -279.056 -260.747 -220.687 47.1213 -431.96 78.7038 -615.882 PRESSAVG: 43007000 52.3523 -11.5148 24.2597 -11.5148 -43.2964 16.2468 24.2597 16.2468 -2.43155 GPRESSAVG: 43007000 52.4256 -13.7167 23.9979 -12.4821 -42.8904 15.2215 23.4126 15.4045 -0.607165 TIMING: 43007000 CPU: 16549.9, 0.00896414/step Wall: 16549.9, 0.00896414/step, 17.4128 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43007000 1880.6567 10398.5900 6861.0499 86.2695 -67961.9713 -414.6706 0.0000 0.0000 22090.1338 -27059.9420 312.1668 -49150.0758 -26884.4816 310.6914 -231.8058 -214.2708 311737.6099 2.2081 2.9760 PRESSURE: 43007500 96.5403 -23.0338 123.04 -23.0338 29.5292 -5.0718 123.04 -5.0718 -144.999 GPRESSURE: 43007500 365.321 -153.586 110.522 85.8323 -7.50006 -136.167 -50.2729 -160.945 -366.825 PRESSAVG: 43007500 19.4236 -24.879 -1.90769 -24.879 -8.7878 18.6488 -1.90769 18.6488 22.9782 GPRESSAVG: 43007500 17.1278 -23.7329 -2.61849 -24.4959 -9.39203 19.958 -3.45491 19.3313 21.6855 TIMING: 43007500 CPU: 16554.4, 0.0089132/step Wall: 16554.4, 0.0089132/step, 17.3126 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43007500 1871.5651 10389.1108 6834.4814 94.0165 -67575.3648 -644.7165 0.0000 0.0000 21930.8062 -27100.1013 309.9153 -49030.9075 -26921.2307 310.5529 -6.3097 -3.0012 311180.7618 11.2047 9.8071 PRESSURE: 43008000 -372.652 40.6765 -151.311 40.6765 133.223 -386.164 -151.311 -386.164 570.738 GPRESSURE: 43008000 -306.091 -155.19 -98.9578 44.0887 304.131 -503.726 -84.4175 -151.7 400.905 PRESSAVG: 43008000 41.1866 -40.6999 -71.0819 -40.6999 -50.738 22.003 -71.0819 22.003 -24.9957 GPRESSAVG: 43008000 42.3704 -38.9428 -72.4766 -40.7974 -49.1158 22.0683 -70.8569 23.0363 -25.5102 TIMING: 43008000 CPU: 16558.8, 0.00897542/step Wall: 16558.8, 0.00897542/step, 17.4323 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43008000 1929.2006 10320.3881 6862.1094 84.9342 -67751.1122 -471.8998 0.0000 0.0000 21965.3624 -27061.0174 310.4036 -49026.3798 -26878.1041 311.2160 110.4364 132.9819 309315.5835 -11.5157 -10.7519 PRESSURE: 43008500 -188.212 -102.941 -464.631 -102.941 125.288 -225.11 -464.631 -225.11 222.008 GPRESSURE: 43008500 -196.035 -79.9114 -523.626 -202.403 264.94 -280.75 -368.792 -98.3898 178.593 PRESSAVG: 43008500 -14.4919 54.2708 -49.4239 54.2708 27.3535 36.0136 -49.4239 36.0136 40.4494 GPRESSAVG: 43008500 -13.2567 52.9762 -49.9033 54.2671 26.6848 34.7217 -51.2186 34.1698 42.4021 TIMING: 43008500 CPU: 16563.3, 0.00893276/step Wall: 16563.3, 0.00893276/step, 17.3482 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43008500 1915.2980 10220.9174 6876.7444 98.7919 -67804.2247 -519.5642 0.0000 0.0000 22027.1941 -27184.8430 311.2774 -49212.0372 -27001.8650 310.9738 53.0281 82.4995 311087.1251 17.7703 18.6101 LDB: ============= START OF LOAD BALANCING ============== 16565.3 LDB: ============== END OF LOAD BALANCING =============== 16565.3 LDB: =============== DONE WITH MIGRATION ================ 16565.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16565.6 LDB: Largest compute 2485 load 0.037590 is 12.5% of average load 0.300298 LDB: Average compute 0.011350 is 3.8% of average load 0.300298 LDB: TIME 16565.6 LOAD: AVG 0.300298 MAX 0.327758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16565.6 LOAD: AVG 0.300298 MAX 0.327758 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16565.6 LOAD: AVG 0.300298 MAX 0.318276 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16565.6 LDB: =============== DONE WITH MIGRATION ================ 16565.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43009000 546.929 -80.0526 -236.759 -80.0526 -303.87 554.853 -236.759 554.853 168.595 GPRESSURE: 43009000 386.852 -149.01 -129.415 -185.211 -116.517 554.724 -32.671 182.99 142.627 PRESSAVG: 43009000 17.6863 30.1508 -47.4814 30.1508 -12.769 55.7229 -47.4814 55.723 9.64133 GPRESSAVG: 43009000 16.5135 32.1904 -49.0005 29.2631 -12.1902 58.8796 -47.2311 54.3984 9.16277 TIMING: 43009000 CPU: 16567.8, 0.00900712/step Wall: 16567.8, 0.00900712/step, 17.4913 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43009000 1827.7617 10223.9680 6843.9337 91.4460 -67873.6945 -509.5922 0.0000 0.0000 22251.0961 -27145.0812 314.4415 -49396.1773 -26965.0712 310.9127 137.2184 137.6538 310274.8259 4.8529 4.4954 PRESSURE: 43009500 -129.212 207.952 0.610487 207.952 -108.394 315.197 0.610487 315.197 783.621 GPRESSURE: 43009500 76.1964 0.614949 125.54 64.2978 -160.764 381.546 328.87 171.198 711.675 PRESSAVG: 43009500 63.3199 24.4465 -49.0432 24.4465 -35.6616 -12.8104 -49.0432 -12.8104 23.8094 GPRESSAVG: 43009500 62.8465 25.7069 -47.4304 23.3838 -35.6646 -11.2958 -48.7213 -11.2455 25.77 TIMING: 43009500 CPU: 16572.3, 0.00895636/step Wall: 16572.3, 0.00895636/step, 17.3915 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43009500 1855.1097 10342.0195 6877.3853 92.6850 -67498.1390 -636.7920 0.0000 0.0000 21895.0347 -27072.6968 309.4098 -48967.7315 -26901.3231 311.4411 182.0049 209.0355 310849.4589 17.1559 17.6507 WRITING COORDINATES TO DCD FILE AT STEP 43010000 WRITING COORDINATES TO RESTART FILE AT STEP 43010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43010000 -401.054 193.399 631.929 193.399 117.836 -59.5913 631.929 -59.5913 871.872 GPRESSURE: 43010000 -329.974 234.283 509.546 45.6078 191.835 118.986 481.423 3.71369 816.905 PRESSAVG: 43010000 48.3134 -4.37245 -27.9166 -4.37245 -4.41449 -43.7823 -27.9166 -43.7823 14.5747 GPRESSAVG: 43010000 50.8616 -6.78023 -29.1671 -5.3539 -4.6837 -42.1411 -26.767 -44.4259 13.8849 TIMING: 43010000 CPU: 16576.8, 0.00905306/step Wall: 16576.8, 0.00905306/step, 17.578 hours remaining, 3720.070312 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: 43010000 1839.4703 10333.6216 6799.8737 73.3203 -67936.2883 -615.2446 0.0000 0.0000 21957.0450 -27548.2019 310.2861 -49505.2469 -27371.7889 309.6674 196.2181 226.2553 310986.8851 19.4912 20.0209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43010000 LDB: ============= START OF LOAD BALANCING ============== 16579.7 LDB: ============== END OF LOAD BALANCING =============== 16579.7 LDB: =============== DONE WITH MIGRATION ================ 16579.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16580 LDB: Largest compute 2500 load 0.036625 is 12.1% of average load 0.301537 LDB: Average compute 0.011380 is 3.8% of average load 0.301537 LDB: TIME 16580 LOAD: AVG 0.301537 MAX 0.328252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16580 LOAD: AVG 0.301537 MAX 0.328252 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16580 LOAD: AVG 0.301537 MAX 0.31957 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16580 LDB: =============== DONE WITH MIGRATION ================ 16580 Info: useSync: 1 useProxySync: 0 PRESSURE: 43010500 -204.756 -114.331 -184.463 -114.331 -341.171 -20.89 -184.463 -20.89 66.1264 GPRESSURE: 43010500 -255.049 -31.7145 -275.933 36.2815 -156.157 -69.7757 -49.9581 -11.6187 17.3266 PRESSAVG: 43010500 -4.48122 -6.84956 16.048 -6.84956 -19.4718 28.8768 16.048 28.8768 27.0634 GPRESSAVG: 43010500 -4.86918 -7.28986 13.6041 -3.84475 -22.6249 27.9228 15.0545 28.6429 27.5016 TIMING: 43010500 CPU: 16581.3, 0.00892467/step Wall: 16581.3, 0.00892467/step, 17.3275 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43010500 1843.9304 10441.3081 6850.2737 94.2017 -67812.7986 -620.8400 0.0000 0.0000 21860.5666 -27343.3582 308.9227 -49203.9248 -27172.6076 309.5861 -159.9336 -131.2933 309622.7182 1.0368 0.0025 PRESSURE: 43011000 -461.322 -55.1565 -58.3057 -55.1565 -625.495 60.3364 -58.3057 60.3364 -46.4149 GPRESSURE: 43011000 -412.708 -85.4256 -83.91 -122.897 -565.364 134.269 123.889 -48.6736 -146.145 PRESSAVG: 43011000 56.9825 -10.1824 -21.4308 -10.1824 -27.3398 24.5115 -21.4308 24.5115 -17.8767 GPRESSAVG: 43011000 57.6626 -10.493 -21.0511 -12.5598 -26.1561 24.6851 -21.5543 24.0022 -20.6283 TIMING: 43011000 CPU: 16585.8, 0.00894093/step Wall: 16585.8, 0.00894093/step, 17.3578 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43011000 1797.6806 10396.4178 6876.3447 92.9544 -67714.9634 -546.6380 0.0000 0.0000 21879.9876 -27218.2164 309.1972 -49098.2040 -27055.4848 309.9427 -377.7440 -374.7389 311863.5788 3.9220 3.6260 PRESSURE: 43011500 384.697 187.686 159.779 187.686 -81.8612 -101.934 159.779 -101.934 51.6747 GPRESSURE: 43011500 313.913 50.6257 280.675 161.181 -230.493 -130.471 40.2037 5.5175 248.127 PRESSAVG: 43011500 19.1429 -33.7045 -53.2949 -33.7045 43.5912 3.66585 -53.2949 3.66585 4.34393 GPRESSAVG: 43011500 17.0384 -33.8526 -52.6731 -33.5505 43.2762 3.52958 -52.824 6.01117 4.89597 TIMING: 43011500 CPU: 16590.2, 0.00893338/step Wall: 16590.2, 0.00893338/step, 17.3419 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43011500 1873.8218 10451.1667 6846.9846 81.8918 -67766.8588 -524.2996 0.0000 0.0000 21974.1752 -27063.1184 310.5282 -49037.2936 -26896.6814 311.6624 118.1700 110.5157 310915.0463 22.3594 21.7368 LDB: ============= START OF LOAD BALANCING ============== 16593.9 LDB: ============== END OF LOAD BALANCING =============== 16593.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16593.9 LDB: ============= START OF LOAD BALANCING ============== 16594.3 LDB: Largest compute 101 load 0.036378 is 12.1% of average load 0.300938 LDB: Average compute 0.011324 is 3.8% of average load 0.300938 LDB: TIME 16594.3 LOAD: AVG 0.300938 MAX 0.330199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16594.3 LOAD: AVG 0.300938 MAX 0.330199 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16594.3 LOAD: AVG 0.300938 MAX 0.318467 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16594.3 LDB: =============== DONE WITH MIGRATION ================ 16594.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43012000 -39.3705 -245.515 222.829 -245.515 -213.84 -73.4433 222.829 -73.4433 221.621 GPRESSURE: 43012000 -192.866 -161.607 148.486 -101.782 -64.3113 155.622 250.87 31.6298 245.896 PRESSAVG: 43012000 -9.35752 20.4329 52.5705 20.4329 -56.2719 18.0027 52.5705 18.0027 -9.37531 GPRESSAVG: 43012000 -10.7258 19.2207 51.7891 19.2515 -55.7901 17.143 54.7297 18.7691 -10.3791 TIMING: 43012000 CPU: 16594.7, 0.00895216/step Wall: 16594.7, 0.00895216/step, 17.3771 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43012000 1861.7671 10384.8202 6888.8190 79.7350 -67519.8793 -774.9249 0.0000 0.0000 21863.2009 -27216.4621 308.9599 -49079.6629 -27046.5004 311.2541 -10.5300 -3.7604 310661.6145 -25.0016 -25.6317 PRESSURE: 43012500 77.1181 -352.971 -276.119 -352.971 105.066 -29.2261 -276.119 -29.2261 82.1863 GPRESSURE: 43012500 240.921 -185.048 -122.973 -288.898 -78.5314 65.6005 -145.459 118.162 158.557 PRESSAVG: 43012500 18.2297 24.1123 44.8934 24.1123 -17.6648 -64.9446 44.8934 -64.9446 0.282798 GPRESSAVG: 43012500 19.5998 22.6626 45.3845 24.9947 -18.0073 -64.6826 45.4346 -64.5385 0.567601 TIMING: 43012500 CPU: 16599.2, 0.00894562/step Wall: 16599.2, 0.00894562/step, 17.3632 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43012500 1882.6511 10402.1980 6911.0213 84.7252 -67771.8731 -481.0869 0.0000 0.0000 21958.2708 -27014.0936 310.3034 -48972.3644 -26840.3549 310.7596 88.1235 106.9824 311790.9263 0.2826 0.7200 PRESSURE: 43013000 367.396 -62.4442 -128.247 -62.4442 411.889 12.4437 -128.247 12.4437 -23.3926 GPRESSURE: 43013000 493.29 8.08633 -162.236 -101.085 284.476 47.1092 -61.9222 57.78 23.0451 PRESSAVG: 43013000 39.6303 -14.4941 -42.0953 -14.4941 -33.134 16.4835 -42.0953 16.4835 22.0493 GPRESSAVG: 43013000 39.2899 -13.6854 -43.0948 -13.9586 -34.1683 15.2107 -43.2487 17.2529 21.8004 TIMING: 43013000 CPU: 16603.7, 0.00899648/step Wall: 16603.7, 0.00899648/step, 17.4607 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43013000 1866.7068 10466.0497 6839.8008 86.6415 -67518.4367 -651.2729 0.0000 0.0000 21963.9160 -26946.5948 310.3832 -48910.5108 -26771.8862 311.3187 251.9643 266.9373 311268.5377 9.5152 8.9740 LDB: ============= START OF LOAD BALANCING ============== 16608.3 LDB: ============== END OF LOAD BALANCING =============== 16608.3 LDB: =============== DONE WITH MIGRATION ================ 16608.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16608.7 LDB: Largest compute 280 load 0.038258 is 12.7% of average load 0.301508 LDB: Average compute 0.011382 is 3.8% of average load 0.301508 LDB: TIME 16608.7 LOAD: AVG 0.301508 MAX 0.327173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16608.7 LOAD: AVG 0.301508 MAX 0.327173 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16608.7 LOAD: AVG 0.301508 MAX 0.318989 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16608.7 LDB: =============== DONE WITH MIGRATION ================ 16608.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43013500 -15.6411 27.0365 -69.9678 27.0365 -243.818 47.9682 -69.9678 47.9682 106.137 GPRESSURE: 43013500 5.44212 83.9212 -165.34 -204.683 -141.165 32.6371 -164.22 71.8553 30.6136 PRESSAVG: 43013500 -33.4287 38.9741 -20.9197 38.9741 -3.01535 -37.1578 -20.9197 -37.1578 30.3114 GPRESSAVG: 43013500 -32.8863 37.1513 -20.4572 39.5207 -3.31194 -39.6632 -20.5825 -36.5936 29.5488 TIMING: 43013500 CPU: 16608.2, 0.00898033/step Wall: 16608.2, 0.00898033/step, 17.4281 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43013500 1853.1492 10261.4749 6896.6572 84.1094 -67757.0466 -689.5459 0.0000 0.0000 22114.4564 -27236.7454 312.5105 -49351.2017 -27052.5526 310.9297 -51.1073 -35.0364 311169.7822 -2.0442 -2.2165 PRESSURE: 43014000 -9.05632 -196.16 40.0222 -196.16 57.9761 -24.7516 40.0222 -24.7516 -400.149 GPRESSURE: 43014000 8.16807 -102.507 10.8556 -36.0923 62.2593 -67.0975 -53.1832 -121.893 -344.93 PRESSAVG: 43014000 76.5984 6.34539 65.8192 6.34539 -13.0703 50.9906 65.8192 50.9906 -59.8309 GPRESSAVG: 43014000 78.422 8.7552 67.6664 6.52208 -14.0865 50.3977 65.0231 51.7366 -59.81 TIMING: 43014000 CPU: 16612.6, 0.00897163/step Wall: 16612.6, 0.00897163/step, 17.41 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43014000 1900.8742 10346.0557 6894.3534 88.6801 -67725.1969 -649.5028 0.0000 0.0000 21835.7275 -27309.0087 308.5717 -49144.7362 -27134.7427 310.4662 -117.0764 -91.5008 310787.5272 1.2324 1.5085 PRESSURE: 43014500 418.824 124.228 -69.8867 124.228 261.359 46.4024 -69.8867 46.4024 -300.926 GPRESSURE: 43014500 364.087 130.827 -10.4824 213.703 390.359 -37.1067 -192.829 206.938 -314.343 PRESSAVG: 43014500 67.7762 39.6034 29.9771 39.6034 -60.8536 -0.0167946 29.9771 -0.0167946 -19.4991 GPRESSAVG: 43014500 66.7352 39.9115 30.2609 42.7539 -60.0628 -2.38324 31.1886 -0.426204 -19.1685 TIMING: 43014500 CPU: 16617.2, 0.00903994/step Wall: 16617.2, 0.00903994/step, 17.5412 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43014500 1852.2810 10369.9490 6904.8080 92.4940 -67854.3512 -494.4420 0.0000 0.0000 21892.1509 -27237.1103 309.3690 -49129.2613 -27063.0066 310.2743 126.4188 146.7013 312245.1202 -4.1921 -4.1654 LDB: ============= START OF LOAD BALANCING ============== 16622.7 LDB: ============== END OF LOAD BALANCING =============== 16622.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16622.7 LDB: ============= START OF LOAD BALANCING ============== 16623 LDB: Largest compute 2520 load 0.037260 is 12.3% of average load 0.301704 LDB: Average compute 0.011361 is 3.8% of average load 0.301704 LDB: TIME 16623 LOAD: AVG 0.301704 MAX 0.327733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16623 LOAD: AVG 0.301704 MAX 0.327733 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16623 LOAD: AVG 0.301704 MAX 0.319101 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16623 LDB: =============== DONE WITH MIGRATION ================ 16623 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43015000 WRITING COORDINATES TO RESTART FILE AT STEP 43015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43015000 294.169 126.681 -490.748 126.681 -54.2428 -119.849 -490.748 -119.849 474.471 GPRESSURE: 43015000 365.251 -1.03849 -437.267 132.585 -68.8575 120.576 -310.636 69.3361 517.588 PRESSAVG: 43015000 30.3431 29.7841 29.921 29.7841 -84.0532 -3.95889 29.921 -3.95889 -15.0987 GPRESSAVG: 43015000 31.2739 30.9119 29.6737 28.3438 -84.4326 -2.49442 30.3447 -4.91305 -14.2361 TIMING: 43015000 CPU: 16621.6, 0.00896012/step Wall: 16621.6, 0.00896012/step, 17.3851 hours remaining, 3720.070312 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: 43015000 1839.3298 10404.4924 6793.4272 69.9878 -67722.1351 -689.0381 0.0000 0.0000 22117.1778 -27186.7582 312.5490 -49303.9360 -27002.3205 310.3068 238.1322 271.3271 310833.0690 -22.9363 -22.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43015000 PRESSURE: 43015500 -690.803 472.473 399.544 472.473 68.4279 71.045 399.544 71.045 -626.882 GPRESSURE: 43015500 -712.703 494.282 215.911 532.955 116.802 105.835 210.352 4.77268 -594.558 PRESSAVG: 43015500 69.5002 43.9042 0.376538 43.9042 -115.173 -7.51786 0.376538 -7.51786 -6.66806 GPRESSAVG: 43015500 69.8323 43.6 0.661441 44.8538 -115.231 -8.03948 0.551946 -7.21373 -6.80259 TIMING: 43015500 CPU: 16626.1, 0.00888225/step Wall: 16626.1, 0.00888225/step, 17.2328 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43015500 1860.2632 10455.4601 6777.3518 86.5656 -67448.9537 -917.2059 0.0000 0.0000 22053.1215 -27133.3975 311.6438 -49186.5190 -26959.8955 310.4353 -416.4191 -396.8195 312535.0261 -17.4468 -17.4006 PRESSURE: 43016000 -22.2679 118.779 217.221 118.779 -30.288 -74.2555 217.221 -74.2555 238.036 GPRESSURE: 43016000 42.5763 207.443 199.284 243.731 7.90018 -118.16 208.687 173.864 112.12 PRESSAVG: 43016000 50.0779 40.8408 32.3704 40.8408 15.4588 -12.0931 32.3704 -12.0931 -2.94448 GPRESSAVG: 43016000 47.7372 40.3478 33.3537 39.8098 17.0135 -12.3464 34.3086 -12.1006 -3.95549 TIMING: 43016000 CPU: 16630.5, 0.00892457/step Wall: 16630.5, 0.00892457/step, 17.3137 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43016000 1921.0468 10261.8028 6870.6121 87.0270 -67775.0796 -591.3806 0.0000 0.0000 21937.1292 -27288.8423 310.0046 -49225.9715 -27110.1384 311.3080 61.8268 54.1989 311173.1842 20.8641 20.2650 PRESSURE: 43016500 581.954 138.435 97.4015 138.435 -334.947 249.473 97.4015 249.473 -213.846 GPRESSURE: 43016500 457.879 303.921 33.4247 18.9562 -172.347 74.6793 -36.0652 207.266 -136.843 PRESSAVG: 43016500 93.4823 98.986 50.1866 98.986 -12.1703 41.2294 50.1866 41.2294 19.3682 GPRESSAVG: 43016500 94.0647 98.5445 47.8136 101.291 -13.3882 38.4914 49.1582 42.1576 17.8702 TIMING: 43016500 CPU: 16635, 0.00890233/step Wall: 16635, 0.00890233/step, 17.2693 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43016500 1880.3133 10395.5143 6860.2465 89.2748 -67940.3402 -573.1365 0.0000 0.0000 21790.2273 -27497.9006 307.9287 -49288.1279 -27324.4458 308.9112 11.0538 49.5629 311194.3730 33.5601 32.8489 LDB: ============= START OF LOAD BALANCING ============== 16636.9 LDB: ============== END OF LOAD BALANCING =============== 16636.9 LDB: =============== DONE WITH MIGRATION ================ 16636.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16637.3 LDB: Largest compute 2532 load 0.035253 is 11.7% of average load 0.301105 LDB: Average compute 0.011350 is 3.8% of average load 0.301105 LDB: TIME 16637.3 LOAD: AVG 0.301105 MAX 0.329325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16637.3 LOAD: AVG 0.301105 MAX 0.329325 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16637.3 LOAD: AVG 0.301105 MAX 0.319059 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16637.3 LDB: =============== DONE WITH MIGRATION ================ 16637.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43017000 -264.657 -142.241 -57.9328 -142.241 -420.415 233.838 -57.9328 233.838 -399.39 GPRESSURE: 43017000 -366.059 -101.839 -191.018 -223.748 -282.296 175.957 -285.677 261.037 -365.173 PRESSAVG: 43017000 51.9555 50.7411 22.853 50.7411 -73.1463 47.4718 22.853 47.4718 4.64294 GPRESSAVG: 43017000 53.1015 48.4823 24.4921 51.776 -74.4955 48.8944 23.1126 48.2003 4.91586 TIMING: 43017000 CPU: 16639.5, 0.00902935/step Wall: 16639.5, 0.00902935/step, 17.5144 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43017000 1847.1343 10419.3571 6835.4264 91.8045 -67857.1639 -640.5343 0.0000 0.0000 21961.0275 -27342.9484 310.3424 -49303.9759 -27172.8881 309.1081 -361.4874 -337.8425 311445.1679 -5.5160 -5.4927 PRESSURE: 43017500 -148.843 -145.798 92.8921 -145.798 -51.0725 -168.503 92.8921 -168.503 330.567 GPRESSURE: 43017500 3.6594 -303.063 158.943 -15.073 -37.8031 -201.11 166.338 -343.75 213.386 PRESSAVG: 43017500 -45.5289 36.8755 45.6307 36.8755 35.0467 -26.7243 45.6307 -26.7243 -18.8464 GPRESSAVG: 43017500 -47.1016 37.0971 45.3515 38.7082 36.2459 -25.4967 45.3077 -27.0259 -19.7359 TIMING: 43017500 CPU: 16644, 0.00899648/step Wall: 16644, 0.00899648/step, 17.4494 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43017500 1867.6040 10339.2140 6830.2581 87.0552 -67924.9738 -492.3484 0.0000 0.0000 21962.6347 -27330.5561 310.3651 -49293.1909 -27163.9832 309.8243 43.5503 59.7473 310085.6877 -9.7762 -10.1972 PRESSURE: 43018000 134.022 -150.456 -246.66 -150.456 189.865 219.119 -246.66 219.119 88.7053 GPRESSURE: 43018000 85.368 -127.616 -259.524 -315.976 322.239 317.918 -432.349 223.247 40.4589 PRESSAVG: 43018000 30.0194 22.908 46.5647 22.908 -8.76498 -70.7541 46.5647 -70.7541 -7.96857 GPRESSAVG: 43018000 31.6955 22.6337 47.1113 22.6609 -10.0691 -69.2423 46.8657 -72.4387 -7.45765 TIMING: 43018000 CPU: 16648.5, 0.00894785/step Wall: 16648.5, 0.00894785/step, 17.3539 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43018000 1909.6373 10406.8292 6865.8012 80.2514 -68137.8616 -416.1071 0.0000 0.0000 21797.0451 -27494.4045 308.0251 -49291.4496 -27333.7107 309.6673 137.5306 149.3553 311979.1768 4.4286 4.7229 LDB: ============= START OF LOAD BALANCING ============== 16651.3 LDB: ============== END OF LOAD BALANCING =============== 16651.3 LDB: =============== DONE WITH MIGRATION ================ 16651.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16651.7 LDB: Largest compute 2532 load 0.037758 is 12.6% of average load 0.300725 LDB: Average compute 0.011356 is 3.8% of average load 0.300725 LDB: TIME 16651.7 LOAD: AVG 0.300725 MAX 0.322397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16651.7 LOAD: AVG 0.300725 MAX 0.322397 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16651.7 LOAD: AVG 0.300725 MAX 0.318444 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16651.7 LDB: =============== DONE WITH MIGRATION ================ 16651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43018500 129.781 1.3015 259.137 1.3015 72.0963 -7.45979 259.137 -7.45979 523.119 GPRESSURE: 43018500 -99.4564 19.2817 214.312 -79.1873 359.514 -162.102 354.743 -141.675 510.109 PRESSAVG: 43018500 20.5935 31.7323 -18.4832 31.7323 -70.4492 -30.4898 -18.4832 -30.4898 11.6933 GPRESSAVG: 43018500 21.1426 32.0293 -20.2779 33.962 -71.9314 -31.7888 -19.8993 -31.0039 12.9016 TIMING: 43018500 CPU: 16653, 0.00898451/step Wall: 16653, 0.00898451/step, 17.4237 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43018500 1867.0674 10373.5148 6849.3314 94.1448 -67895.6569 -554.2514 0.0000 0.0000 21874.8395 -27391.0104 309.1244 -49265.8498 -27231.8732 308.5973 241.6655 256.7222 310717.9740 -12.7208 -12.6291 PRESSURE: 43019000 -536.048 77.3964 17.9122 77.3964 -344.329 -273.18 17.9122 -273.18 -407.521 GPRESSURE: 43019000 -556.43 241.195 -160.648 -33.8207 -198.609 -58.0739 146.657 -304.356 -511.619 PRESSAVG: 43019000 -67.6613 59.6121 39.6424 59.6121 24.2883 6.54968 39.6424 6.54968 -4.37452 GPRESSAVG: 43019000 -67.7352 62.5077 39.6567 55.7469 23.057 6.10653 39.7341 5.49025 -5.98143 TIMING: 43019000 CPU: 16657.4, 0.00894015/step Wall: 16657.4, 0.00894015/step, 17.3364 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43019000 1904.0804 10350.6408 6830.4932 78.6459 -67727.3165 -617.4379 0.0000 0.0000 21991.9640 -27188.9301 310.7795 -49180.8941 -27023.5049 309.4881 -429.2990 -422.2192 312130.4652 -15.9159 -16.8865 PRESSURE: 43019500 -322.188 -294.631 -236.113 -294.631 -1.43765 467.342 -236.113 467.342 496.09 GPRESSURE: 43019500 -321.805 -79.8626 -167.897 -164.738 138.848 467.211 -191.737 300.454 463.491 PRESSAVG: 43019500 -57.6493 28.0309 34.8804 28.0309 58.2933 96.322 34.8804 96.322 -3.24568 GPRESSAVG: 43019500 -57.7218 31.5099 34.5527 26.6944 57.2949 96.5382 35.9286 97.0379 -3.49705 TIMING: 43019500 CPU: 16661.9, 0.00887959/step Wall: 16661.9, 0.00887958/step, 17.2178 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43019500 1936.9558 10321.2103 6885.0095 76.4705 -67791.8258 -470.1847 0.0000 0.0000 21885.2162 -27157.1483 309.2710 -49042.3645 -26983.4157 310.4498 57.4883 93.5117 311692.6176 -0.8673 -1.3080 LDB: ============= START OF LOAD BALANCING ============== 16665.6 LDB: ============== END OF LOAD BALANCING =============== 16665.6 LDB: =============== DONE WITH MIGRATION ================ 16665.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16666 LDB: Largest compute 280 load 0.035926 is 11.9% of average load 0.300687 LDB: Average compute 0.011317 is 3.8% of average load 0.300687 LDB: TIME 16666 LOAD: AVG 0.300687 MAX 0.328049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16666 LOAD: AVG 0.300687 MAX 0.328049 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16666 LOAD: AVG 0.300687 MAX 0.318353 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16666 LDB: =============== DONE WITH MIGRATION ================ 16666 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43020000 WRITING COORDINATES TO RESTART FILE AT STEP 43020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43020000 138.762 -407.662 90.5727 -407.662 173.019 244.05 90.5727 244.05 615.557 GPRESSURE: 43020000 266.894 -260.409 76.492 -258.377 38.0319 433.768 -70.373 444.897 679.558 PRESSAVG: 43020000 -62.6746 -24.7857 44.4109 -24.7857 76.1682 30.0974 44.4109 30.0974 14.5598 GPRESSAVG: 43020000 -63.7128 -24.3944 42.624 -24.8159 75.198 31.5371 42.724 29.4968 14.3857 TIMING: 43020000 CPU: 16666.4, 0.00900852/step Wall: 16666.4, 0.00900852/step, 17.4665 hours remaining, 3720.070312 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: 43020000 1857.7776 10389.6914 6865.2639 84.4688 -67624.8561 -590.0086 0.0000 0.0000 21969.9914 -27047.6715 310.4690 -49017.6629 -26871.4319 310.7179 309.1126 328.1612 310917.2907 9.3511 8.6236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43020000 PRESSURE: 43020500 -85.0997 376.222 -156.625 376.222 190.162 260.341 -156.625 260.341 854.611 GPRESSURE: 43020500 1.7582 389.09 -184.298 459.768 250.306 367.164 -182.266 211.371 721.427 PRESSAVG: 43020500 -9.50855 37.5702 46.5547 37.5702 12.7624 21.2759 46.5547 21.2759 4.50742 GPRESSAVG: 43020500 -8.83011 35.7544 47.2649 38.6455 13.1301 22.1855 45.2367 24.5231 2.91014 TIMING: 43020500 CPU: 16670.9, 0.00894185/step Wall: 16670.9, 0.00894185/step, 17.336 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43020500 1922.2778 10309.4486 6926.3027 79.3502 -67970.8580 -371.3436 0.0000 0.0000 21985.2928 -27119.5295 310.6853 -49104.8223 -26945.1905 311.2948 319.8910 324.4972 309633.9985 2.5871 2.4034 PRESSURE: 43021000 20.1403 -50.9285 115.854 -50.9285 637.686 448.681 115.854 448.681 -387.517 GPRESSURE: 43021000 49.0571 11.1064 66.739 128.83 520.317 252.831 37.2576 516.181 -250.433 PRESSAVG: 43021000 8.34274 5.22296 -0.587202 5.22296 2.8123 56.6777 -0.587202 56.6777 12.6664 GPRESSAVG: 43021000 7.73696 6.87108 -1.08464 5.083 2.53594 55.1247 2.1245 55.5706 13.9246 TIMING: 43021000 CPU: 16675.4, 0.00899096/step Wall: 16675.4, 0.00899096/step, 17.43 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43021000 1878.2959 10374.9464 6843.3071 89.9861 -68109.5453 -518.2096 0.0000 0.0000 21925.7353 -27515.4842 309.8436 -49441.2195 -27342.0653 310.4857 90.1032 106.3138 309252.0403 7.9405 8.0658 LDB: ============= START OF LOAD BALANCING ============== 16680 LDB: ============== END OF LOAD BALANCING =============== 16680 LDB: =============== DONE WITH MIGRATION ================ 16680 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16680.4 LDB: Largest compute 104 load 0.038332 is 12.7% of average load 0.301220 LDB: Average compute 0.011386 is 3.8% of average load 0.301220 LDB: TIME 16680.4 LOAD: AVG 0.30122 MAX 0.325775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16680.4 LOAD: AVG 0.30122 MAX 0.325775 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16680.4 LOAD: AVG 0.30122 MAX 0.319139 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16680.4 LDB: =============== DONE WITH MIGRATION ================ 16680.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43021500 -404.295 160.699 496.956 160.699 -441.303 -96.2042 496.956 -96.2042 -446.677 GPRESSURE: 43021500 -594.545 166.509 454.98 163.482 -307.826 -119.467 393.847 218.925 -381.216 PRESSAVG: 43021500 -31.1989 -18.3512 28.8337 -18.3512 40.9168 7.18632 28.8337 7.18632 3.98834 GPRESSAVG: 43021500 -31.4605 -17.2997 28.2047 -19.5452 42.8054 6.82927 28.5058 8.66513 3.05254 TIMING: 43021500 CPU: 16679.8, 0.0089703/step Wall: 16679.8, 0.0089703/step, 17.3887 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43021500 1825.9959 10288.1345 6873.8068 82.3992 -67661.1470 -830.4865 0.0000 0.0000 21971.5601 -27449.7370 310.4912 -49421.2971 -27277.0075 308.7302 -430.7584 -427.8626 311121.4675 4.5688 4.7992 PRESSURE: 43022000 -247.526 10.6215 -171.062 10.6215 614.521 -385.088 -171.062 -385.088 121.412 GPRESSURE: 43022000 -240.858 53.6339 -71.6512 -150.448 659.14 -360.321 -58.7086 -357.231 83.3116 PRESSAVG: 43022000 0.363187 22.7806 -30.9756 22.7806 23.5247 -33.6955 -30.9756 -33.6955 17.3093 GPRESSAVG: 43022000 2.63556 23.7791 -28.8143 20.9351 20.7312 -34.3188 -31.1991 -35.5511 18.7473 TIMING: 43022000 CPU: 16684.3, 0.00893485/step Wall: 16684.3, 0.00893485/step, 17.3187 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43022000 1855.7555 10323.5238 6865.1525 84.8573 -67690.1221 -728.8938 0.0000 0.0000 21883.1837 -27406.5432 309.2423 -49289.7268 -27236.2505 309.0087 162.8023 167.1982 309632.3206 13.7324 14.0380 PRESSURE: 43022500 -49.9469 -497.363 65.0606 -497.363 1.02727 -24.9401 65.0606 -24.9401 384.464 GPRESSURE: 43022500 58.2991 -383.951 73.5022 -374.923 39.5273 16.6881 -81.1523 -13.9809 251.927 PRESSAVG: 43022500 -48.9811 -5.9378 -28.9332 -5.9378 28.9046 -9.14303 -28.9332 -9.14303 -2.65085 GPRESSAVG: 43022500 -48.1798 -7.0204 -28.9498 -5.13241 28.1691 -7.25273 -27.9176 -8.77291 -2.67291 TIMING: 43022500 CPU: 16688.8, 0.00898778/step Wall: 16688.8, 0.00898779/step, 17.4201 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43022500 1813.3418 10402.8647 6875.2008 86.0886 -67985.9646 -626.2409 0.0000 0.0000 21855.4101 -27579.2996 308.8498 -49434.7097 -27410.5097 309.1730 111.8482 116.5846 309701.1693 -7.5758 -7.5612 LDB: ============= START OF LOAD BALANCING ============== 16694.3 LDB: ============== END OF LOAD BALANCING =============== 16694.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16694.3 LDB: ============= START OF LOAD BALANCING ============== 16694.7 LDB: Largest compute 280 load 0.038225 is 12.7% of average load 0.301134 LDB: Average compute 0.011370 is 3.8% of average load 0.301134 LDB: TIME 16694.7 LOAD: AVG 0.301134 MAX 0.322682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16694.7 LOAD: AVG 0.301134 MAX 0.322682 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16694.7 LOAD: AVG 0.301134 MAX 0.319108 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16694.7 LDB: =============== DONE WITH MIGRATION ================ 16694.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43023000 335.509 371.623 -194.117 371.623 718.53 -179.009 -194.117 -179.009 770.286 GPRESSURE: 43023000 325.801 276.462 -220.627 132.838 939.653 -251.072 -116.548 -326.85 576.489 PRESSAVG: 43023000 -22.3291 30.8535 -75.9893 30.8535 7.36916 10.7351 -75.9893 10.7351 3.43635 GPRESSAVG: 43023000 -23.3117 31.4517 -75.1104 30.0706 7.08467 11.2399 -76.7247 8.27858 4.69166 TIMING: 43023000 CPU: 16693.3, 0.00897486/step Wall: 16693.3, 0.00897486/step, 17.3938 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43023000 1833.9320 10367.1068 6860.0763 77.9483 -68087.5201 -515.8680 0.0000 0.0000 21834.4889 -27629.8358 308.5542 -49464.3247 -27462.4960 308.6276 608.1082 613.9808 309462.1826 -3.8412 -3.8451 PRESSURE: 43023500 -326.589 159.26 -375.866 159.26 -350.489 233.197 -375.866 233.197 435.082 GPRESSURE: 43023500 -137.098 236.725 -407.04 100.154 -316.958 271.692 -428.846 198.619 303.062 PRESSAVG: 43023500 2.24945 21.2248 -78.3942 21.2248 11.9327 -61.0915 -78.3942 -61.0915 28.9453 GPRESSAVG: 43023500 1.78751 21.4639 -78.8495 21.7887 11.6895 -62.0749 -78.3886 -58.0901 27.3236 TIMING: 43023500 CPU: 16697.8, 0.00898927/step Wall: 16697.8, 0.00898927/step, 17.4205 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43023500 1855.1598 10189.0000 6825.2484 82.9543 -67936.2428 -708.2225 0.0000 0.0000 21797.0268 -27895.0759 308.0248 -49692.1027 -27721.0622 308.3645 -80.6655 -50.3313 308826.9074 14.3758 13.6002 PRESSURE: 43024000 91.6488 31.5448 -245.487 31.5448 -499.466 16.5861 -245.487 16.5861 122.472 GPRESSURE: 43024000 184.183 -108.298 -192.497 7.22094 -471.039 -84.4167 -120.156 -184.259 60.935 PRESSAVG: 43024000 13.8576 25.4602 6.5701 25.4602 -49.8287 -8.08466 6.5701 -8.08466 -14.0038 GPRESSAVG: 43024000 14.3747 25.4768 7.67516 26.5343 -50.0843 -9.65201 5.2839 -9.13288 -14.1795 TIMING: 43024000 CPU: 16702.2, 0.00890239/step Wall: 16702.2, 0.00890239/step, 17.2509 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43024000 1855.3674 10263.0787 6823.0445 91.9851 -67918.7632 -594.2864 0.0000 0.0000 22011.1385 -27468.4353 311.0505 -49479.5739 -27293.3508 308.5793 -95.1151 -75.3069 310305.8119 -16.6583 -16.6297 PRESSURE: 43024500 -5.91263 240.386 -213.95 240.386 206.417 73.6486 -213.95 73.6486 2.9 GPRESSURE: 43024500 25.486 192.196 -289.346 242.137 179.465 70.5823 -330.567 -18.2213 42.6067 PRESSAVG: 43024500 31.0977 60.382 -62.5117 60.382 6.79476 -20.8581 -62.5117 -20.8581 8.26088 GPRESSAVG: 43024500 29.4543 60.0161 -61.8222 61.2241 8.36341 -19.2182 -63.2968 -21.2579 8.21367 TIMING: 43024500 CPU: 16706.7, 0.00894024/step Wall: 16706.7, 0.00894024/step, 17.323 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43024500 1827.6445 10257.1169 6863.1118 76.3518 -67658.6266 -785.9669 0.0000 0.0000 22021.5951 -27398.7735 311.1983 -49420.3686 -27232.0875 309.6178 67.8015 82.5191 309567.0662 15.3845 15.3438 LDB: ============= START OF LOAD BALANCING ============== 16708.7 LDB: ============== END OF LOAD BALANCING =============== 16708.7 LDB: =============== DONE WITH MIGRATION ================ 16708.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16709 LDB: Largest compute 280 load 0.039647 is 13.1% of average load 0.302885 LDB: Average compute 0.011428 is 3.8% of average load 0.302885 LDB: TIME 16709 LOAD: AVG 0.302885 MAX 0.325828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16709 LOAD: AVG 0.302885 MAX 0.325828 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16709 LOAD: AVG 0.302885 MAX 0.320999 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16709 LDB: =============== DONE WITH MIGRATION ================ 16709 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43025000 WRITING COORDINATES TO RESTART FILE AT STEP 43025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43025000 -315.931 288.307 7.09833 288.307 -198.14 161.14 7.09833 161.14 221.106 GPRESSURE: 43025000 -297.45 297.634 165.67 249.933 -104.119 218.167 90.8798 199.789 171.358 PRESSAVG: 43025000 23.0007 33.7661 -62.8345 33.7661 -8.31427 -24.5418 -62.8345 -24.5418 10.4061 GPRESSAVG: 43025000 22.7917 33.2499 -62.4556 33.7251 -9.90827 -22.6694 -62.9095 -25.7002 11.8138 TIMING: 43025000 CPU: 16711.2, 0.0089192/step Wall: 16711.2, 0.0089192/step, 17.2809 hours remaining, 3720.070312 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: 43025000 1877.4896 10266.0086 6868.0315 86.1915 -67588.3932 -559.3064 0.0000 0.0000 22034.9332 -27015.0452 311.3868 -49049.9784 -26853.9620 310.0698 -97.6552 -76.7368 311326.7640 8.3642 8.2324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43025000 PRESSURE: 43025500 -426.843 156.423 -286.297 156.423 -890.253 -57.1848 -286.297 -57.1848 60.5026 GPRESSURE: 43025500 -340.182 124.663 -138.078 0.890776 -927.311 185.116 -352.721 -184.587 -30.73 PRESSAVG: 43025500 59.5926 21.3016 65.1484 21.3016 -27.2368 -31.1871 65.1484 -31.1871 13.5382 GPRESSAVG: 43025500 59.0477 21.1894 64.6235 21.1682 -27.5229 -31.2015 65.2564 -30.9605 13.2876 TIMING: 43025500 CPU: 16715.6, 0.00887944/step Wall: 16715.6, 0.00887944/step, 17.2027 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43025500 1845.4484 10458.7694 6841.7519 99.1880 -67808.7568 -569.6492 0.0000 0.0000 22029.4191 -27103.8290 311.3088 -49133.2482 -26944.1643 312.2128 -418.8646 -432.7408 310564.5149 15.2980 14.9374 PRESSURE: 43026000 -121.316 31.618 414.711 31.618 -278.981 -148.324 414.711 -148.324 -494.375 GPRESSURE: 43026000 -244.951 86.0861 464.447 84.2111 -64.8959 -34.4816 208.448 -216.793 -466.592 PRESSAVG: 43026000 -85.4651 -72.5507 8.7261 -72.5507 -40.2851 -29.7356 8.7261 -29.7356 -2.7012 GPRESSAVG: 43026000 -83.7211 -73.2245 12.1434 -72.8764 -40.5837 -30.0907 7.2599 -28.6335 -2.11871 TIMING: 43026000 CPU: 16720.1, 0.00890355/step Wall: 16720.1, 0.00890355/step, 17.2482 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43026000 1860.8994 10344.9771 6862.0176 92.5705 -67613.1803 -770.7357 0.0000 0.0000 22008.0493 -27215.4021 311.0069 -49223.4515 -27045.5964 310.7539 -298.2240 -258.8130 312363.9700 -42.8171 -42.1412 LDB: ============= START OF LOAD BALANCING ============== 16722.9 LDB: ============== END OF LOAD BALANCING =============== 16722.9 LDB: =============== DONE WITH MIGRATION ================ 16722.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16723.2 LDB: Largest compute 2520 load 0.037849 is 12.6% of average load 0.300546 LDB: Average compute 0.011337 is 3.8% of average load 0.300546 LDB: TIME 16723.2 LOAD: AVG 0.300546 MAX 0.330521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16723.2 LOAD: AVG 0.300546 MAX 0.330521 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16723.2 LOAD: AVG 0.300546 MAX 0.318138 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16723.3 LDB: =============== DONE WITH MIGRATION ================ 16723.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43026500 570.402 376.049 31.6435 376.049 700.796 -437.97 31.6435 -437.97 503.302 GPRESSURE: 43026500 671.155 319.918 135.169 254.589 744.792 -467.601 89.7127 -534.768 444.307 PRESSAVG: 43026500 43.3619 -4.45928 31.6942 -4.45928 -70.3885 -43.3865 31.6942 -43.3865 12.0189 GPRESSAVG: 43026500 42.8959 -5.7852 28.6829 -4.96959 -70.0526 -45.0291 31.8906 -43.5246 12.6188 TIMING: 43026500 CPU: 16724.5, 0.00892783/step Wall: 16724.5, 0.00892783/step, 17.294 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43026500 1867.4907 10376.7370 6843.4792 77.5223 -67671.6867 -579.3628 0.0000 0.0000 22017.9161 -27067.9042 311.1463 -49085.8203 -26896.4225 310.6249 591.5000 620.0850 309748.0787 -5.0026 -4.8460 PRESSURE: 43027000 368.574 254.462 -181.166 254.462 330.424 98.8483 -181.166 98.8483 -217.547 GPRESSURE: 43027000 488.886 348.99 -183.787 227.123 329.353 127.956 -248.403 1.37338 -317.338 PRESSAVG: 43027000 -23.3106 30.0923 40.0393 30.0923 0.868777 -31.1622 40.0393 -31.1622 -27.6348 GPRESSAVG: 43027000 -23.7626 28.1921 39.5374 30.8594 0.822657 -32.7035 42.5527 -30.8926 -26.6528 TIMING: 43027000 CPU: 16729, 0.00891233/step Wall: 16729, 0.00891233/step, 17.2627 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43027000 1848.7126 10344.4077 6826.7827 76.9693 -67825.2111 -576.1790 0.0000 0.0000 22058.4906 -27246.0271 311.7197 -49304.5178 -27064.7091 311.5009 160.4837 166.9669 310553.2237 -16.6922 -16.5309 PRESSURE: 43027500 -273.133 -90.4823 -31.9202 -90.4823 -597.656 51.7623 -31.9202 51.7623 -171.272 GPRESSURE: 43027500 -390.784 -123.851 -186.572 -60.1581 -481.377 -86.456 -75.1324 -75.8686 -153.78 PRESSAVG: 43027500 -2.42648 -1.5087 19.3861 -1.5087 -20.3307 -8.20224 19.3861 -8.20224 3.97704 GPRESSAVG: 43027500 -4.32407 -1.62072 19.3275 -1.00882 -20.8415 -8.05497 16.1094 -9.03752 2.60076 TIMING: 43027500 CPU: 16733.4, 0.00893785/step Wall: 16733.4, 0.00893785/step, 17.3109 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43027500 1851.2573 10261.6359 6884.4218 95.7372 -67767.2422 -642.9323 0.0000 0.0000 22261.1983 -27055.9241 314.5842 -49317.1224 -26874.0994 311.4683 -347.3537 -341.9801 312008.0140 -6.2600 -7.5216 LDB: ============= START OF LOAD BALANCING ============== 16737.2 LDB: ============== END OF LOAD BALANCING =============== 16737.2 LDB: =============== DONE WITH MIGRATION ================ 16737.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16737.5 LDB: Largest compute 2750 load 0.035590 is 11.9% of average load 0.300320 LDB: Average compute 0.011347 is 3.8% of average load 0.300320 LDB: TIME 16737.5 LOAD: AVG 0.30032 MAX 0.324473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16737.5 LOAD: AVG 0.30032 MAX 0.324473 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16737.5 LOAD: AVG 0.30032 MAX 0.318124 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16737.6 LDB: =============== DONE WITH MIGRATION ================ 16737.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43028000 -22.7724 -24.1271 214.804 -24.1271 675.279 -99.7298 214.804 -99.7298 -23.5779 GPRESSURE: 43028000 121.439 -83.1375 149.981 65.6588 520.907 -105.436 -84.9345 44.7253 21.732 PRESSAVG: 43028000 -63.5925 53.355 10.0621 53.355 64.0288 10.0777 10.0621 10.0777 24.0054 GPRESSAVG: 43028000 -63.6758 54.3161 12.5827 55.4886 65.3644 9.75167 6.51859 7.55995 22.1728 TIMING: 43028000 CPU: 16737.9, 0.00894557/step Wall: 16737.9, 0.00894557/step, 17.3246 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43028000 1778.5967 10358.7336 6937.4980 81.6060 -67812.0672 -556.5962 0.0000 0.0000 21982.2461 -27229.9829 310.6422 -49212.2290 -27054.2239 311.3403 209.6430 221.3593 310693.3475 8.1472 7.9538 PRESSURE: 43028500 10.4311 -136.884 18.7096 -136.884 338.708 -255.772 18.7096 -255.772 702.361 GPRESSURE: 43028500 -52.6568 -195.387 207.782 51.7196 514.509 -385.223 -111.119 -21.3333 608.347 PRESSAVG: 43028500 -8.09404 1.95054 -36.9204 1.95054 32.0908 -7.25086 -36.9204 -7.25086 10.5647 GPRESSAVG: 43028500 -8.72546 1.75113 -36.8475 1.99312 31.7994 -6.28278 -35.4419 -5.94169 9.89762 TIMING: 43028500 CPU: 16742.3, 0.00884888/step Wall: 16742.3, 0.00884888/step, 17.1361 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43028500 1852.9803 10230.0893 6896.7909 79.9143 -67829.7773 -532.7401 0.0000 0.0000 21854.6193 -27448.1232 308.8387 -49302.7425 -27270.7168 310.0021 350.5000 356.7330 310584.3346 11.5205 10.9905 PRESSURE: 43029000 89.4356 237.765 -66.4974 237.765 71.2223 -121.684 -66.4974 -121.684 -294.725 GPRESSURE: 43029000 139.974 86.4105 -56.1653 78.1913 70.4085 144.531 260.554 -48.284 -312.588 PRESSAVG: 43029000 -74.3692 50.733 10.7869 50.733 116.859 19.7237 10.7869 19.7237 7.01603 GPRESSAVG: 43029000 -73.0469 49.5064 11.6292 50.0661 114.554 20.1322 10.4877 19.117 6.62197 TIMING: 43029000 CPU: 16746.8, 0.00892332/step Wall: 16746.8, 0.00892332/step, 17.279 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43029000 1891.8198 10274.5156 6899.8147 82.1432 -67791.5030 -731.2018 0.0000 0.0000 22078.2220 -27296.1895 311.9985 -49374.4115 -27122.6137 310.2235 -44.6891 -34.0683 310037.0650 16.5021 16.0430 LDB: ============= START OF LOAD BALANCING ============== 16751.4 LDB: ============== END OF LOAD BALANCING =============== 16751.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 16751.4 LDB: ============= START OF LOAD BALANCING ============== 16751.8 LDB: Largest compute 96 load 0.038985 is 12.9% of average load 0.301305 LDB: Average compute 0.011396 is 3.8% of average load 0.301305 LDB: TIME 16751.8 LOAD: AVG 0.301305 MAX 0.331364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16751.8 LOAD: AVG 0.301305 MAX 0.331364 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16751.8 LOAD: AVG 0.301305 MAX 0.319115 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16751.8 LDB: =============== DONE WITH MIGRATION ================ 16751.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43029500 48.2251 90.6782 -217.307 90.6782 126.513 -124.699 -217.307 -124.699 853.832 GPRESSURE: 43029500 79.7081 16.8357 28.2189 194.946 110.455 -12.686 -274.412 43.3725 917.697 PRESSAVG: 43029500 7.58725 40.628 -20.012 40.628 17.9478 42.0865 -20.012 42.0865 20.2487 GPRESSAVG: 43029500 6.60513 39.5046 -20.2197 40.1505 16.8662 40.834 -17.6568 41.5361 20.3796 TIMING: 43029500 CPU: 16751.3, 0.00890342/step Wall: 16751.3, 0.00890342/step, 17.2392 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43029500 1856.7914 10273.9913 6844.3289 80.4914 -67841.3934 -569.7926 0.0000 0.0000 22043.0338 -27312.5492 311.5012 -49355.5830 -27139.4131 310.3440 342.8567 369.2867 308942.4009 15.2613 14.6170 WRITING COORDINATES TO DCD FILE AT STEP 43030000 WRITING COORDINATES TO RESTART FILE AT STEP 43030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43030000 -919.493 75.3145 73.0026 75.3145 108.781 -72.266 73.0026 -72.266 -477.212 GPRESSURE: 43030000 -799.036 24.5565 -49.1003 22.2381 71.9886 -204.486 101.558 -297.789 -512.39 PRESSAVG: 43030000 -32.0281 43.4453 5.73396 43.4453 -5.13915 -15.1234 5.73396 -15.1234 -5.18898 GPRESSAVG: 43030000 -30.9948 41.5388 7.12071 43.9079 -4.10112 -16.1547 7.02978 -15.411 -6.10999 TIMING: 43030000 CPU: 16755.7, 0.00888486/step Wall: 16755.7, 0.00888486/step, 17.2021 hours remaining, 3720.070312 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: 43030000 1925.1333 10407.0434 6863.1037 95.5800 -67510.1995 -724.8349 0.0000 0.0000 22028.3285 -26915.8454 311.2934 -48944.1739 -26751.6591 311.0893 -429.3081 -413.1459 310789.7816 -14.1187 -13.7353 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43030000 PRESSURE: 43030500 -28.3238 -334.597 127.525 -334.597 156.188 -224.955 127.525 -224.955 -377.704 GPRESSURE: 43030500 -40.222 -64.3975 279.711 -299.77 227.185 -132.667 30.8798 -100.019 -366.826 PRESSAVG: 43030500 -52.0501 46.4672 58.5929 46.4672 13.2491 -24.7446 58.5929 -24.7446 -10.7757 GPRESSAVG: 43030500 -51.9079 49.3571 58.2017 46.6195 13.3109 -26.7301 58.3632 -23.2521 -12.1914 TIMING: 43030500 CPU: 16760.1, 0.00883164/step Wall: 16760.1, 0.00883164/step, 17.0978 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43030500 1899.4723 10310.1682 6872.5968 88.0702 -67625.3211 -685.5869 0.0000 0.0000 21934.6821 -27205.9183 309.9701 -49140.6004 -27032.0403 312.3558 -83.2798 -59.9545 312248.4326 -16.5256 -16.9295 LDB: ============= START OF LOAD BALANCING ============== 16765.6 LDB: ============== END OF LOAD BALANCING =============== 16765.6 LDB: =============== DONE WITH MIGRATION ================ 16765.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16766 LDB: Largest compute 143 load 0.039537 is 13.1% of average load 0.301466 LDB: Average compute 0.011393 is 3.8% of average load 0.301466 LDB: TIME 16766 LOAD: AVG 0.301466 MAX 0.323065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16766 LOAD: AVG 0.301466 MAX 0.323065 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16766 LOAD: AVG 0.301466 MAX 0.318287 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16766 LDB: =============== DONE WITH MIGRATION ================ 16766 Info: useSync: 1 useProxySync: 0 PRESSURE: 43031000 201.385 7.79453 -181.112 7.79453 -120.773 173.769 -181.112 173.769 -560.672 GPRESSURE: 43031000 126.119 87.6929 -205.6 -68.051 -48.5068 65.1983 81.2058 295.014 -555.673 PRESSAVG: 43031000 8.07587 61.4285 17.1338 61.4285 19.5001 -14.4296 17.1338 -14.4296 -7.6319 GPRESSAVG: 43031000 4.95369 61.0819 17.4685 63.0716 18.3035 -15.6551 16.3805 -13.6207 -7.41439 TIMING: 43031000 CPU: 16764.6, 0.00890713/step Wall: 16764.6, 0.00890713/step, 17.2427 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43031000 1880.6216 10356.2190 6902.1027 77.9025 -67832.6029 -604.2090 0.0000 0.0000 21936.9311 -27283.0350 310.0018 -49219.9661 -27104.3800 310.6506 -160.0198 -159.3535 310954.1505 6.6480 5.2809 PRESSURE: 43031500 1028.7 439.418 137.91 439.418 132.826 -502.48 137.91 -502.48 431.935 GPRESSURE: 43031500 1013.08 357.578 186.828 261.948 234.755 -515.878 83.4383 -610.856 449.843 PRESSAVG: 43031500 46.0368 -1.33042 4.98218 -1.33042 -34.5902 -41.8077 4.98218 -41.8077 38.1667 GPRESSAVG: 43031500 45.8521 -0.436854 2.00344 -5.04919 -34.3219 -41.8095 3.72604 -43.6142 39.0781 TIMING: 43031500 CPU: 16769, 0.00882318/step Wall: 16769, 0.00882318/step, 17.079 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43031500 1858.7713 10327.7516 6892.7034 88.7904 -67843.8402 -584.3393 0.0000 0.0000 21737.9307 -27522.2321 307.1897 -49260.1628 -27352.5319 309.3845 531.1552 565.8935 309643.3409 16.5378 16.8694 PRESSURE: 43032000 368.96 -65.383 -202.729 -65.383 162.693 -134.191 -202.729 -134.191 549.592 GPRESSURE: 43032000 337.105 -57.0309 -133.346 -181.404 389.706 -189.08 -120.722 98.91 360.326 PRESSAVG: 43032000 -5.81648 -1.34819 -22.207 -1.34819 -40.3245 -82.625 -22.207 -82.625 -18.5408 GPRESSAVG: 43032000 -5.65529 -2.62491 -23.6387 -2.48167 -40.2056 -82.3631 -20.2017 -81.3903 -18.7846 TIMING: 43032000 CPU: 16773.4, 0.0088167/step Wall: 16773.4, 0.0088167/step, 17.0652 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43032000 1840.9268 10398.2405 6866.1223 77.9865 -67766.6061 -642.3938 0.0000 0.0000 22035.2543 -27190.4695 311.3913 -49225.7238 -27022.2003 309.3395 360.4150 362.3788 309591.5929 -21.5606 -21.5485 PRESSURE: 43032500 -625.461 9.30754 -31.2825 9.30754 466.977 -60.2555 -31.2825 -60.2555 -86.6993 GPRESSURE: 43032500 -464.409 249.225 3.49041 57.6487 484.03 -107.715 -184.973 20.1647 -154.089 PRESSAVG: 43032500 -24.3896 -31.6767 -7.39779 -31.6767 0.629101 7.2064 -7.39779 7.2064 2.41262 GPRESSAVG: 43032500 -23.3853 -33.4932 -5.86069 -31.0972 1.29471 5.49101 -7.45455 6.1508 0.628182 TIMING: 43032500 CPU: 16777.8, 0.00885197/step Wall: 16777.8, 0.00885197/step, 17.1322 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43032500 1886.0169 10381.3533 6899.6433 89.3125 -67597.1092 -832.0325 0.0000 0.0000 21985.9940 -27186.8218 310.6952 -49172.8157 -27014.2939 311.4117 -81.7277 -44.8230 310145.1194 -7.1160 -7.1541 LDB: ============= START OF LOAD BALANCING ============== 16779.8 LDB: ============== END OF LOAD BALANCING =============== 16779.8 LDB: =============== DONE WITH MIGRATION ================ 16779.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16780.1 LDB: Largest compute 2500 load 0.039743 is 13.2% of average load 0.302016 LDB: Average compute 0.011394 is 3.8% of average load 0.302016 LDB: TIME 16780.1 LOAD: AVG 0.302016 MAX 0.332098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16780.1 LOAD: AVG 0.302016 MAX 0.332098 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16780.1 LOAD: AVG 0.302016 MAX 0.319097 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16780.1 LDB: =============== DONE WITH MIGRATION ================ 16780.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43033000 178.613 -217.673 -2.1233 -217.673 -549.396 177.249 -2.1233 177.249 366.374 GPRESSURE: 43033000 246.74 -76.9458 -41.5593 -235.772 -516.13 377.132 8.47428 85.7257 301.105 PRESSAVG: 43033000 56.9928 -52.8709 35.6377 -52.8709 -45.4311 7.36637 35.6377 7.36637 24.2267 GPRESSAVG: 43033000 56.6028 -52.7653 35.3235 -51.6067 -46.3972 7.33145 34.3488 7.27653 23.8875 TIMING: 43033000 CPU: 16782.3, 0.0088803/step Wall: 16782.3, 0.0088803/step, 17.1858 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43033000 1839.9501 10330.2952 6843.6423 84.7516 -67594.9016 -715.0557 0.0000 0.0000 22010.0900 -27201.2282 311.0357 -49211.3182 -27012.3695 310.6783 -1.4696 10.5714 311114.8526 11.9295 11.3643 PRESSURE: 43033500 454.78 71.8139 -254.998 71.8139 265.499 190.765 -254.998 190.765 -31.3707 GPRESSURE: 43033500 550.426 311.808 -212.645 121.141 335.495 34.4312 -259.722 217.2 -160.921 PRESSAVG: 43033500 0.765184 -15.9373 -67.1293 -15.9373 -2.03602 -29.8999 -67.1293 -29.8999 -10.1059 GPRESSAVG: 43033500 -0.604311 -16.9337 -68.2222 -16.62 -0.495473 -30.4153 -65.5131 -30.0964 -10.2586 TIMING: 43033500 CPU: 16786.7, 0.00887963/step Wall: 16786.7, 0.00887963/step, 17.1833 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43033500 1830.9451 10392.3600 6829.5826 81.8595 -67734.9261 -670.6660 0.0000 0.0000 21973.2897 -27297.5553 310.5157 -49270.8450 -27126.8681 310.2736 229.6360 241.6666 310940.8061 -3.7922 -3.7861 PRESSURE: 43034000 -318.857 369.148 303.845 369.148 -836.71 -257.923 303.845 -257.923 36.6817 GPRESSURE: 43034000 -406.301 406.21 241.977 171.34 -646.028 -128.939 127.485 -341.322 -20.216 PRESSAVG: 43034000 108.352 -2.36136 -83.5717 -2.36136 -68.0157 16.1355 -83.5717 16.1355 27.1834 GPRESSAVG: 43034000 107.346 -2.42156 -84.2126 -0.317206 -68.951 16.271 -83.1743 14.2695 27.7935 TIMING: 43034000 CPU: 16791.1, 0.00883546/step Wall: 16791.1, 0.00883546/step, 17.0966 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43034000 1854.7595 10403.9992 6909.2434 83.4759 -67665.5705 -934.5025 0.0000 0.0000 22076.9278 -27271.6672 311.9802 -49348.5949 -27092.9123 309.4975 -372.9619 -357.5149 310774.3573 22.5066 22.0629 LDB: ============= START OF LOAD BALANCING ============== 16793.9 LDB: ============== END OF LOAD BALANCING =============== 16793.9 LDB: =============== DONE WITH MIGRATION ================ 16793.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16794.3 LDB: Largest compute 2500 load 0.038119 is 12.7% of average load 0.299136 LDB: Average compute 0.011342 is 3.8% of average load 0.299136 LDB: TIME 16794.3 LOAD: AVG 0.299136 MAX 0.320726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16794.3 LOAD: AVG 0.299136 MAX 0.320726 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16794.3 LOAD: AVG 0.299136 MAX 0.316992 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16794.3 LDB: =============== DONE WITH MIGRATION ================ 16794.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43034500 192.303 49.0482 145.688 49.0482 -166.996 56.5935 145.688 56.5935 -536.893 GPRESSURE: 43034500 51.3777 -87.8177 209.039 19.1536 -42.0725 63.7289 49.6967 70.4744 -527.61 PRESSAVG: 43034500 15.6376 23.7851 -27.727 23.7851 -15.7428 -30.2939 -27.727 -30.2939 -10.8808 GPRESSAVG: 43034500 13.7755 23.8292 -29.3075 22.0279 -15.4341 -30.6494 -28.0643 -29.3826 -8.27448 TIMING: 43034500 CPU: 16795.5, 0.0088336/step Wall: 16795.5, 0.0088336/step, 17.0918 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43034500 1875.0463 10459.2586 6852.1798 100.6706 -67676.0952 -634.0410 0.0000 0.0000 22076.8205 -26946.1605 311.9787 -49022.9810 -26771.1808 311.7329 -170.5287 -172.7682 310778.1085 -3.6620 -3.3110 WRITING COORDINATES TO DCD FILE AT STEP 43035000 WRITING COORDINATES TO RESTART FILE AT STEP 43035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43035000 -44.3102 -42.8554 -628.232 -42.8554 -366.323 186.462 -628.232 186.462 -15.6025 GPRESSURE: 43035000 13.8037 192.507 -458.316 33.5191 -282.853 310.966 -558.015 -33.4388 -100.252 PRESSAVG: 43035000 18.9609 -1.99445 -28.8337 -1.99445 -68.294 -31.1616 -28.8337 -31.1616 20.8019 GPRESSAVG: 43035000 19.9372 -1.47854 -28.51 -4.84842 -68.6725 -29.7293 -28.0562 -29.3299 19.1382 TIMING: 43035000 CPU: 16800, 0.00888469/step Wall: 16800, 0.0088847/step, 17.1894 hours remaining, 3720.070312 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: 43035000 1881.3849 10391.2692 6869.9277 90.8180 -67868.9277 -453.7929 0.0000 0.0000 22077.6777 -27011.6431 311.9908 -49089.3208 -26848.2631 311.6300 -142.0787 -123.1005 310952.3628 -9.5104 -9.8657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43035000 PRESSURE: 43035500 274.534 -179.738 -254.613 -179.738 386.662 -47.0833 -254.613 -47.0833 151.139 GPRESSURE: 43035500 371.734 -323.26 -461.723 -93.4393 437.965 -113.619 -248.243 -101.789 86.0121 PRESSAVG: 43035500 -6.25579 -21.6816 -4.34558 -21.6816 23.9655 5.81813 -4.34558 5.81813 -18.543 GPRESSAVG: 43035500 -4.96233 -27.186 -7.07655 -21.1375 22.8751 5.0075 -2.47285 5.46509 -16.6304 TIMING: 43035500 CPU: 16804.4, 0.00894074/step Wall: 16804.4, 0.00894074/step, 17.2966 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43035500 1852.9166 10334.6278 6837.2120 77.3319 -67500.3546 -758.1526 0.0000 0.0000 21797.7948 -27358.6241 308.0356 -49156.4188 -27194.4120 310.6340 270.7782 298.5707 309675.4539 -0.2778 0.4274 LDB: ============= START OF LOAD BALANCING ============== 16808.2 LDB: ============== END OF LOAD BALANCING =============== 16808.2 LDB: =============== DONE WITH MIGRATION ================ 16808.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16808.5 LDB: Largest compute 280 load 0.038175 is 12.7% of average load 0.300672 LDB: Average compute 0.011360 is 3.8% of average load 0.300672 LDB: TIME 16808.5 LOAD: AVG 0.300672 MAX 0.339189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16808.5 LOAD: AVG 0.300672 MAX 0.339189 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16808.5 LOAD: AVG 0.300672 MAX 0.318612 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16808.5 LDB: =============== DONE WITH MIGRATION ================ 16808.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43036000 -10.8631 -9.01473 -269.395 -9.01473 -77.0804 373.339 -269.395 373.339 -486.054 GPRESSURE: 43036000 -76.9996 -21.8681 -363.749 101.043 -116.137 345.448 -355.701 266.914 -260.619 PRESSAVG: 43036000 49.0805 -86.7961 92.3517 -86.7961 -48.318 2.38765 92.3517 2.38765 2.19207 GPRESSAVG: 43036000 49.1711 -83.8578 93.8353 -85.9569 -47.0673 1.7506 90.1822 3.51641 1.77315 TIMING: 43036000 CPU: 16808.9, 0.00893517/step Wall: 16808.9, 0.00893517/step, 17.2846 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43036000 1867.8979 10354.9288 6911.3748 87.2198 -67741.4443 -623.1409 0.0000 0.0000 21981.3631 -27161.8008 310.6297 -49143.1639 -26989.5173 310.0549 -191.3326 -151.2519 311294.9696 0.9849 1.2923 PRESSURE: 43036500 402.291 -363.36 -283.155 -363.36 303.424 -336.783 -283.155 -336.783 -45.7127 GPRESSURE: 43036500 375.553 -193.537 -300.671 -391.777 376.562 -330.308 -213.358 -307.31 9.29004 PRESSAVG: 43036500 14.0484 34.3727 12.991 34.3727 -8.89571 17.7343 12.991 17.7343 -9.36002 GPRESSAVG: 43036500 14.2929 33.8407 11.8499 35.1671 -10.4261 18.1288 12.9459 19.4436 -7.5068 TIMING: 43036500 CPU: 16813.4, 0.00894788/step Wall: 16813.4, 0.00894788/step, 17.3079 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43036500 1900.3000 10497.8405 6884.0155 79.8325 -67709.2006 -612.0701 0.0000 0.0000 21717.0494 -27242.2328 306.8946 -48959.2822 -27079.8293 310.2121 220.0008 253.8017 310083.1888 -1.4025 -1.2133 PRESSURE: 43037000 15.7413 -25.7398 -464.458 -25.7398 -16.9237 -382.318 -464.458 -382.318 349.694 GPRESSURE: 43037000 230.507 161.869 -469.892 -122.947 -106.29 -330.262 -290.813 -221.394 345.411 PRESSAVG: 43037000 -38.6859 -59.499 -76.2879 -59.499 -29.4156 -41.9519 -76.2879 -41.9519 13.8351 GPRESSAVG: 43037000 -37.9179 -58.92 -74.6903 -58.5026 -28.866 -38.4282 -75.6553 -42.5758 12.4904 TIMING: 43037000 CPU: 16817.8, 0.0088997/step Wall: 16817.8, 0.0088997/step, 17.2135 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43037000 1841.8144 10408.8112 6841.0741 79.4167 -67987.5761 -482.1826 0.0000 0.0000 22096.0472 -27202.5950 312.2504 -49298.6422 -27025.8368 310.6960 116.1706 156.5427 309348.1717 -18.0888 -18.0979 LDB: ============= START OF LOAD BALANCING ============== 16822.4 LDB: ============== END OF LOAD BALANCING =============== 16822.4 LDB: =============== DONE WITH MIGRATION ================ 16822.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16822.8 LDB: Largest compute 116 load 0.035944 is 12.0% of average load 0.299960 LDB: Average compute 0.011345 is 3.8% of average load 0.299960 LDB: TIME 16822.8 LOAD: AVG 0.29996 MAX 0.321891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16822.8 LOAD: AVG 0.29996 MAX 0.321891 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16822.8 LOAD: AVG 0.29996 MAX 0.317645 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16822.8 LDB: =============== DONE WITH MIGRATION ================ 16822.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43037500 193.43 -227.928 142.422 -227.928 -499.3 249.367 142.422 249.367 -34.3743 GPRESSURE: 43037500 220.035 -98.4047 -64.0211 -15.8247 -496.567 112.014 216.337 254.932 -12.9551 PRESSAVG: 43037500 -23.298 -15.58 -8.57308 -15.58 -6.59629 -31.5782 -8.57308 -31.5782 20.8545 GPRESSAVG: 43037500 -23.6097 -14.0033 -10.8281 -17.2691 -5.00723 -32.3677 -8.78479 -33.0181 21.8831 TIMING: 43037500 CPU: 16822.3, 0.00886466/step Wall: 16822.3, 0.00886466/step, 17.1445 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43037500 1818.5754 10406.6202 6869.4941 75.7908 -67794.5535 -663.4351 0.0000 0.0000 21931.2343 -27356.2738 309.9213 -49287.5081 -27191.5018 310.3224 -113.4146 -96.4958 311278.1071 -3.0133 -2.2446 PRESSURE: 43038000 20.127 -179.697 -22.266 -179.697 571.371 -430.568 -22.266 -430.568 121.066 GPRESSURE: 43038000 -59.1966 -85.3613 19.168 21.674 615.97 -381.302 59.609 -429.045 173.957 PRESSAVG: 43038000 33.2422 -40.1494 73.0172 -40.1494 -52.0002 -16.2168 73.0172 -16.2168 -5.78223 GPRESSAVG: 43038000 32.7567 -39.2858 74.3917 -39.4918 -50.6336 -14.4168 74.1918 -12.8565 -7.47867 TIMING: 43038000 CPU: 16826.7, 0.00888816/step Wall: 16826.7, 0.00888816/step, 17.1887 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43038000 1904.4277 10351.1831 6876.8846 77.9532 -67917.3840 -554.4231 0.0000 0.0000 21750.8402 -27510.5184 307.3721 -49261.3586 -27350.4188 308.5122 237.5214 243.5771 310508.7505 -8.1801 -8.4519 PRESSURE: 43038500 4.48986 -73.714 268.759 -73.714 145.684 -7.77393 268.759 -7.77393 265.904 GPRESSURE: 43038500 111.722 -74.8259 46.9164 3.64651 180.562 -98.176 359.292 71.8234 218.195 PRESSAVG: 43038500 8.59533 7.2363 -7.41875 7.2363 -29.6169 20.4535 -7.41875 20.4535 0.931234 GPRESSAVG: 43038500 8.48907 4.66523 -10.5837 8.05589 -28.4496 19.9068 -7.57938 17.4054 2.41535 TIMING: 43038500 CPU: 16831.2, 0.00893357/step Wall: 16831.2, 0.00893357/step, 17.2753 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43038500 1904.7039 10407.7743 6784.6813 85.7101 -68174.9224 -506.0038 0.0000 0.0000 21673.4845 -27824.5721 306.2790 -49498.0566 -27660.5086 308.4268 138.6925 170.1597 310942.2500 -6.6968 -5.8484 LDB: ============= START OF LOAD BALANCING ============== 16836.7 LDB: ============== END OF LOAD BALANCING =============== 16836.7 LDB: =============== DONE WITH MIGRATION ================ 16836.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16837 LDB: Largest compute 280 load 0.040868 is 13.6% of average load 0.300859 LDB: Average compute 0.011327 is 3.8% of average load 0.300859 LDB: TIME 16837.1 LOAD: AVG 0.300859 MAX 0.33173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16837.1 LOAD: AVG 0.300859 MAX 0.33173 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16837.1 LOAD: AVG 0.300859 MAX 0.318526 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16837.1 LDB: =============== DONE WITH MIGRATION ================ 16837.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43039000 -431.528 252.593 114.624 252.593 -89.5637 -92.6417 114.624 -92.6417 -279.865 GPRESSURE: 43039000 -322.67 120.079 -101.867 83.7191 -73.6163 -71.3614 226.978 -20.1157 -310.282 PRESSAVG: 43039000 -9.37364 -10.3894 -98.4904 -10.3894 -14.362 -32.6725 -98.4904 -32.6725 24.5084 GPRESSAVG: 43039000 -9.69881 -10.1182 -101.189 -10.3802 -15.3063 -33.5919 -97.981 -32.3781 24.1021 TIMING: 43039000 CPU: 16835.7, 0.00896591/step Wall: 16835.7, 0.00896591/step, 17.3366 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43039000 1878.8312 10379.6697 6832.3829 88.5778 -68105.9604 -506.9932 0.0000 0.0000 21895.0174 -27538.4747 309.4095 -49433.4920 -27376.5289 308.0414 -266.9854 -235.5228 311236.1324 0.2576 -0.3010 PRESSURE: 43039500 66.3212 322.678 362.928 322.678 13.3077 -393.131 362.928 -393.131 -61.8942 GPRESSURE: 43039500 -9.87772 385.046 569.038 187.153 191.894 -457.96 20.241 -346.11 -52.367 PRESSAVG: 43039500 36.0647 -23.6993 -42.2672 -23.6993 -21.0741 -17.2612 -42.2672 -17.2612 22.4923 GPRESSAVG: 43039500 35.9706 -23.6047 -42.2131 -23.1527 -19.119 -15.6043 -45.0494 -18.9377 22.5428 TIMING: 43039500 CPU: 16840.1, 0.00885936/step Wall: 16840.1, 0.00885936/step, 17.1293 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43039500 1896.0422 10252.3658 6860.8980 98.1050 -67900.0920 -518.9325 0.0000 0.0000 21910.7360 -27400.8774 309.6317 -49311.6135 -27226.7325 309.0144 5.9116 43.2164 310762.2265 12.4943 13.1315 WRITING COORDINATES TO DCD FILE AT STEP 43040000 WRITING COORDINATES TO RESTART FILE AT STEP 43040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43040000 -126.581 147.689 -59.9543 147.689 507.12 -6.67311 -59.9543 -6.67311 57.7719 GPRESSURE: 43040000 -100.228 98.2689 64.0456 195.388 438.687 13.7803 -219.78 112.506 168.953 PRESSAVG: 43040000 -21.0725 12.3643 -42.3834 12.3643 51.1717 -63.5003 -42.3834 -63.5003 -0.20003 GPRESSAVG: 43040000 -21.1109 13.4825 -43.3985 13.1726 53.6983 -61.4673 -42.7314 -58.9262 -0.209179 TIMING: 43040000 CPU: 16844.6, 0.00902325/step Wall: 16844.6, 0.00902325/step, 17.4449 hours remaining, 3720.070312 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: 43040000 1888.7472 10479.3781 6864.7286 88.0602 -67756.4352 -577.7105 0.0000 0.0000 22072.7469 -26940.4847 311.9211 -49013.2315 -26772.0885 310.2831 146.1037 169.1372 310988.1758 9.9664 10.7927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43040000 PRESSURE: 43040500 -398.627 59.1571 203.566 59.1571 473.71 -68.4347 203.566 -68.4347 -265.682 GPRESSURE: 43040500 -212.454 104.347 198.293 -164.557 450.308 -201.876 220.923 -123.873 -373.012 PRESSAVG: 43040500 -2.08611 -1.47887 -14.3004 -1.47887 -10.1511 -2.56822 -14.3004 -2.56822 30.0374 GPRESSAVG: 43040500 -2.55506 -0.89616 -15.8659 -0.997203 -10.4691 -0.943271 -15.5731 -3.78183 28.7672 TIMING: 43040500 CPU: 16849, 0.0088825/step Wall: 16849, 0.0088825/step, 17.1716 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43040500 1930.4256 10442.6792 6891.2777 94.4572 -67676.8779 -685.1984 0.0000 0.0000 21908.4513 -27094.7853 309.5994 -49003.2366 -26924.7782 310.4308 -63.5332 -45.0526 310998.0356 5.9334 5.2477 LDB: ============= START OF LOAD BALANCING ============== 16851 LDB: ============== END OF LOAD BALANCING =============== 16851 LDB: =============== DONE WITH MIGRATION ================ 16851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16851.3 LDB: Largest compute 280 load 0.035642 is 11.9% of average load 0.300220 LDB: Average compute 0.011358 is 3.8% of average load 0.300220 LDB: TIME 16851.3 LOAD: AVG 0.30022 MAX 0.332943 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16851.3 LOAD: AVG 0.30022 MAX 0.332943 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16851.4 LOAD: AVG 0.30022 MAX 0.317894 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16851.4 LDB: =============== DONE WITH MIGRATION ================ 16851.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43041000 22.0743 -107.61 -20.9404 -107.61 -108.672 -215.446 -20.9404 -215.446 -414.438 GPRESSURE: 43041000 23.9185 -213.179 -66.8423 -68.2203 2.41587 -221.001 -196.729 -250.613 -381.088 PRESSAVG: 43041000 13.7931 -63.6331 -10.493 -63.6331 -1.59144 3.04159 -10.493 3.04159 5.70573 GPRESSAVG: 43041000 13.8239 -64.4319 -9.96754 -64.6491 -2.40355 5.01223 -9.5166 1.81576 7.16357 TIMING: 43041000 CPU: 16853.5, 0.00886597/step Wall: 16853.5, 0.00886597/step, 17.1384 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43041000 1929.4459 10329.4269 6925.0501 85.9644 -68012.8832 -476.9559 0.0000 0.0000 22057.1410 -27162.8109 311.7006 -49219.9519 -26997.3428 310.3268 -167.0118 -118.2512 310814.3893 5.9691 6.1946 PRESSURE: 43041500 -206.366 104.152 -163.704 104.152 699.4 -150.251 -163.704 -150.251 774.876 GPRESSURE: 43041500 -298.824 36.9346 -177.739 59.3366 641.22 -250.571 -76.8539 -218.085 850.698 PRESSAVG: 43041500 9.92649 -44.1104 0.875422 -44.1104 2.30714 4.87779 0.875422 4.87779 13.983 GPRESSAVG: 43041500 8.3407 -43.9243 0.00168077 -46.8408 1.8665 3.77661 -1.29631 3.55174 13.2213 TIMING: 43041500 CPU: 16857.9, 0.00881399/step Wall: 16857.9, 0.00881399/step, 17.0367 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43041500 1831.4884 10487.7098 6824.8151 85.7051 -67593.8067 -715.7183 0.0000 0.0000 21964.2457 -27115.5610 310.3878 -49079.8067 -26949.0091 310.9083 422.6368 397.6980 311468.4445 8.7389 7.8095 PRESSURE: 43042000 3.85345 72.6748 239.345 72.6748 400.696 -332.935 239.345 -332.935 -452.007 GPRESSURE: 43042000 -43.0973 -285.741 186.95 20.9172 415.256 -283.58 211.319 -229.573 -254.695 PRESSAVG: 43042000 -4.508 33.7902 16.5622 33.7902 -20.9122 -3.42304 16.5622 -3.42304 32.2916 GPRESSAVG: 43042000 -4.42807 30.889 16.8891 35.8142 -21.3295 -2.64049 16.4247 -3.78179 30.3899 TIMING: 43042000 CPU: 16862.3, 0.00888378/step Wall: 16862.3, 0.00888378/step, 17.1704 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43042000 1903.5499 10375.2389 6872.0466 72.6856 -68005.8180 -631.2403 0.0000 0.0000 21971.2077 -27442.3294 310.4862 -49413.5371 -27273.1792 309.8875 -15.8193 39.1546 309728.2168 2.2905 1.5441 LDB: ============= START OF LOAD BALANCING ============== 16865.2 LDB: ============== END OF LOAD BALANCING =============== 16865.2 LDB: =============== DONE WITH MIGRATION ================ 16865.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16865.5 LDB: Largest compute 280 load 0.035893 is 11.9% of average load 0.301521 LDB: Average compute 0.011404 is 3.8% of average load 0.301521 LDB: TIME 16865.5 LOAD: AVG 0.301521 MAX 0.332327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16865.5 LOAD: AVG 0.301521 MAX 0.332327 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16865.5 LOAD: AVG 0.301521 MAX 0.31832 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16865.5 LDB: =============== DONE WITH MIGRATION ================ 16865.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43042500 -498.598 -112.69 -92.924 -112.69 152.142 305.408 -92.924 305.408 89.2683 GPRESSURE: 43042500 -433.551 -306.542 -36.2953 -127.643 97.7346 326.753 -102.436 138.099 103.233 PRESSAVG: 43042500 -0.231236 0.323313 -95.1148 0.323313 34.4944 5.3014 -95.1148 5.3014 9.88049 GPRESSAVG: 43042500 -0.101405 1.70621 -95.6108 -1.24707 34.2237 3.54885 -96.7232 5.02478 11.0998 TIMING: 43042500 CPU: 16866.8, 0.00891911/step Wall: 16866.8, 0.00891911/step, 17.2374 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43042500 1815.6323 10331.8015 6854.9966 71.1041 -67304.3909 -786.0127 0.0000 0.0000 21877.3202 -27139.5490 309.1595 -49016.8692 -26974.3195 310.1915 -85.7294 -77.5279 310784.3060 14.7146 15.0741 PRESSURE: 43043000 -343.042 -23.5416 43.922 -23.5416 42.1924 479.985 43.922 479.985 -144.848 GPRESSURE: 43043000 -217.67 33.8186 175.699 39.3538 10.6971 372.872 79.1491 426.706 -188.835 PRESSAVG: 43043000 -54.1456 -20.1282 35.9376 -20.1282 14.6709 16.3417 35.9376 16.3417 2.01203 GPRESSAVG: 43043000 -52.8728 -20.3899 36.2982 -20.6081 15.1695 18.1065 35.9698 17.8746 0.934878 TIMING: 43043000 CPU: 16871.2, 0.00891185/step Wall: 16871.2, 0.00891185/step, 17.2222 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43043000 1877.0753 10364.9142 6867.1521 80.8675 -67809.1974 -635.3599 0.0000 0.0000 21945.2824 -27309.2659 310.1199 -49254.5483 -27134.9609 310.5131 -148.5661 -131.9361 310461.6080 -12.4876 -12.2561 PRESSURE: 43043500 82.055 183.06 313.474 183.06 -123.583 -92.9029 313.474 -92.9029 -563.794 GPRESSURE: 43043500 -37.6995 33.9365 183.298 199.116 -45.4354 -104.309 367.393 -15.8271 -477.068 PRESSAVG: 43043500 -51.4339 -1.78336 19.5523 -1.78336 12.4312 -18.288 19.5523 -18.288 13.6615 GPRESSAVG: 43043500 -51.3987 -1.56113 18.0385 -2.72815 13.2829 -18.2836 18.452 -19.132 13.0371 TIMING: 43043500 CPU: 16875.7, 0.00882834/step Wall: 16875.7, 0.00882834/step, 17.0595 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43043500 1879.6327 10338.5739 6853.6446 76.6621 -67445.6217 -739.5551 0.0000 0.0000 21862.1694 -27174.4940 308.9454 -49036.6634 -27010.2337 310.0372 -201.7739 -186.7342 311651.5916 -8.4470 -8.3596 LDB: ============= START OF LOAD BALANCING ============== 16879.4 LDB: ============== END OF LOAD BALANCING =============== 16879.4 LDB: =============== DONE WITH MIGRATION ================ 16879.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16879.7 LDB: Largest compute 280 load 0.036233 is 12.0% of average load 0.300830 LDB: Average compute 0.011349 is 3.8% of average load 0.300830 LDB: TIME 16879.7 LOAD: AVG 0.30083 MAX 0.329896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16879.7 LOAD: AVG 0.30083 MAX 0.329896 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16879.7 LOAD: AVG 0.30083 MAX 0.318373 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16879.7 LDB: =============== DONE WITH MIGRATION ================ 16879.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43044000 51.715 166.306 213.244 166.306 261.179 171.889 213.244 171.889 -736.475 GPRESSURE: 43044000 37.5705 115.347 151.664 134.697 161.755 357.416 17.1316 173.667 -638.101 PRESSAVG: 43044000 -32.5153 -27.9585 15.9885 -27.9585 29.0091 -53.0522 15.9885 -53.0522 -6.86694 GPRESSAVG: 43044000 -33.2518 -28.7409 13.9082 -28.9667 28.493 -53.269 13.8938 -54.6721 -5.8665 TIMING: 43044000 CPU: 16880.1, 0.00893142/step Wall: 16880.1, 0.00893142/step, 17.2575 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43044000 1823.3268 10342.6899 6796.6175 94.0761 -67698.6015 -730.8000 0.0000 0.0000 21819.3911 -27553.3002 308.3408 -49372.6913 -27382.3070 309.3672 -141.1935 -146.2584 310421.1143 -3.4577 -3.5418 PRESSURE: 43044500 51.5783 50.0671 -192.864 50.0671 266.344 -56.5736 -192.864 -56.5736 -252.811 GPRESSURE: 43044500 34.1424 -212.231 -141.415 120.654 357.802 81.6544 -40.4561 -200.281 -229.124 PRESSAVG: 43044500 -55.1042 -24.8163 32.9202 -24.8163 84.7946 29.1387 32.9202 29.1387 7.44839 GPRESSAVG: 43044500 -55.6365 -25.0513 32.3712 -25.1097 84.6438 28.9176 33.3731 27.8914 5.81843 TIMING: 43044500 CPU: 16884.6, 0.00889974/step Wall: 16884.6, 0.00889974/step, 17.195 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43044500 1855.9314 10353.2753 6841.6985 72.1330 -68039.3981 -356.7694 0.0000 0.0000 21924.2364 -27348.8928 309.8225 -49273.1293 -27181.9843 308.3879 21.7036 54.2735 310859.3584 12.3796 11.6086 WRITING COORDINATES TO DCD FILE AT STEP 43045000 WRITING COORDINATES TO RESTART FILE AT STEP 43045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43045000 279.055 -139.374 2.34936 -139.374 1060.86 -197.497 2.34936 -197.497 231.878 GPRESSURE: 43045000 354.071 80.4404 -51.4043 -189.735 911.925 -174.772 30.4811 -142.812 325.922 PRESSAVG: 43045000 18.4261 -30.2597 30.1856 -30.2597 42.6728 2.52576 30.1856 2.52576 -8.75695 GPRESSAVG: 43045000 19.4526 -30.7199 31.6548 -32.7888 40.5182 1.24775 27.3135 4.35581 -6.4781 TIMING: 43045000 CPU: 16889, 0.00890859/step Wall: 16889, 0.00890858/step, 17.2109 hours remaining, 3720.070312 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: 43045000 1872.0678 10323.7774 6878.6802 85.7774 -67961.3525 -409.1882 0.0000 0.0000 21975.6437 -27234.5943 310.5489 -49210.2380 -27062.3235 309.9093 523.9314 530.6390 311634.0998 17.4473 17.8309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43045000 LDB: ============= START OF LOAD BALANCING ============== 16893.6 LDB: ============== END OF LOAD BALANCING =============== 16893.6 LDB: =============== DONE WITH MIGRATION ================ 16893.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16894 LDB: Largest compute 2485 load 0.035803 is 11.9% of average load 0.300902 LDB: Average compute 0.011333 is 3.8% of average load 0.300902 LDB: TIME 16894 LOAD: AVG 0.300902 MAX 0.321042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16894 LOAD: AVG 0.300902 MAX 0.321042 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16894 LOAD: AVG 0.300902 MAX 0.318771 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16894 LDB: =============== DONE WITH MIGRATION ================ 16894 Info: useSync: 1 useProxySync: 0 PRESSURE: 43045500 -366.282 108.556 -72.975 108.556 -230.15 -112.252 -72.975 -112.252 -248.557 GPRESSURE: 43045500 -355.603 168.48 -105.776 -156.306 -276.295 -184.198 155.339 -82.8019 -190.834 PRESSAVG: 43045500 6.28512 -50.6845 -39.2228 -50.6845 -22.1343 -9.17813 -39.2228 -9.17813 2.23954 GPRESSAVG: 43045500 5.97559 -51.2333 -39.4456 -51.3365 -24.2234 -7.79853 -39.8416 -9.35977 0.354437 TIMING: 43045500 CPU: 16893.5, 0.00893361/step Wall: 16893.5, 0.00893361/step, 17.258 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43045500 1950.0933 10460.7512 6810.1954 93.9118 -67689.9657 -765.0149 0.0000 0.0000 21934.6819 -27205.3470 309.9701 -49140.0289 -27032.9531 310.3822 -281.6630 -274.2440 311596.6939 -4.5365 -5.9645 PRESSURE: 43046000 -401.573 216.084 -192.256 216.084 368.849 -90.2943 -192.256 -90.2943 -161.103 GPRESSURE: 43046000 -443.938 109.078 -294.975 342.397 279.757 -28.9418 -187.069 -6.806 -42.9357 PRESSAVG: 43046000 42.6926 -36.799 -59.2756 -36.799 -5.22241 -12.9854 -59.2756 -12.9854 -18.8439 GPRESSAVG: 43046000 40.7471 -37.1479 -59.0288 -34.6733 -6.8456 -11.6297 -56.2773 -15.6954 -16.7069 TIMING: 43046000 CPU: 16897.9, 0.00891718/step Wall: 16897.9, 0.00891718/step, 17.225 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43046000 1879.2818 10298.4405 6855.3855 83.5761 -67498.8133 -751.0792 0.0000 0.0000 21989.2070 -27144.0016 310.7406 -49133.2086 -26965.2964 310.7981 -64.6090 -69.0388 310285.7216 6.2088 5.7315 PRESSURE: 43046500 506.901 -249.604 -159.659 -249.604 -482.897 -156.754 -159.659 -156.754 116.762 GPRESSURE: 43046500 460.936 -209.452 -159.559 -319.971 -364.391 -15.2253 -36.9263 -269.793 93.7498 PRESSAVG: 43046500 -4.44583 -26.5682 48.2821 -26.5682 -11.4382 -39.6528 48.2821 -39.6528 -10.1942 GPRESSAVG: 43046500 -3.93799 -25.9729 47.9522 -29.1673 -8.55094 -40.6918 48.5336 -39.0744 -9.62298 TIMING: 43046500 CPU: 16902.4, 0.00890442/step Wall: 16902.4, 0.00890443/step, 17.1991 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43046500 1887.5219 10325.8971 6835.3785 85.3383 -67388.8381 -693.9724 0.0000 0.0000 21929.0453 -27019.6294 309.8904 -48948.6747 -26852.0428 311.3364 46.9223 63.4317 312819.6921 -8.6928 -7.3706 LDB: ============= START OF LOAD BALANCING ============== 16907.9 LDB: ============== END OF LOAD BALANCING =============== 16907.9 LDB: =============== DONE WITH MIGRATION ================ 16907.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16908.3 LDB: Largest compute 104 load 0.038986 is 12.9% of average load 0.301939 LDB: Average compute 0.011371 is 3.8% of average load 0.301939 LDB: TIME 16908.3 LOAD: AVG 0.301939 MAX 0.324453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16908.3 LOAD: AVG 0.301939 MAX 0.324453 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16908.3 LOAD: AVG 0.301939 MAX 0.32001 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16908.3 LDB: =============== DONE WITH MIGRATION ================ 16908.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43047000 -569.583 -103.729 -25.7401 -103.729 48.9948 -219.845 -25.7401 -219.845 -540.089 GPRESSURE: 43047000 -439.646 -19.5104 -76.0841 -68.8137 11.3443 -177.124 -53.6873 -153.639 -592.183 PRESSAVG: 43047000 27.7835 -69.3126 -38.9631 -69.3126 -41.1723 -5.41496 -38.9631 -5.41496 -31.1361 GPRESSAVG: 43047000 29.0834 -67.0954 -40.3212 -68.7155 -41.5973 -5.63013 -38.3006 -5.53315 -32.532 TIMING: 43047000 CPU: 16906.9, 0.00893626/step Wall: 16906.9, 0.00893626/step, 17.2594 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43047000 1876.3804 10418.4700 6866.5311 76.7187 -67325.2112 -874.2590 0.0000 0.0000 21900.7929 -27060.5771 309.4912 -48961.3700 -26896.5657 310.0889 -353.5592 -340.1615 310985.5487 -14.8416 -15.0153 PRESSURE: 43047500 39.0867 -112.833 -177.003 -112.833 -172.118 84.1241 -177.003 84.1241 -30.5946 GPRESSURE: 43047500 106.829 -207.994 -336.438 128.211 -151.497 -50.6568 66.2377 -44.0806 -29.5927 PRESSAVG: 43047500 -28.7609 -9.64024 0.924677 -9.64024 -20.2437 -8.21915 0.924677 -8.21915 11.0424 GPRESSAVG: 43047500 -27.7635 -9.60218 0.861788 -9.04925 -20.5717 -8.47253 0.747999 -9.20431 11.2195 TIMING: 43047500 CPU: 16911.3, 0.00884459/step Wall: 16911.3, 0.00884459/step, 17.0811 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43047500 1823.9060 10281.4218 6896.2855 67.0275 -67736.7285 -558.8820 0.0000 0.0000 22055.1081 -27171.8616 311.6719 -49226.9697 -26999.5617 310.1041 -54.5419 -24.7536 312238.6307 -12.6541 -12.3719 PRESSURE: 43048000 -134.078 9.2071 250.272 9.2071 500.957 578.146 250.272 578.146 468.993 GPRESSURE: 43048000 20.658 19.6636 216.798 -71.7057 460.148 656.651 292.163 412.601 493.799 PRESSAVG: 43048000 0.545511 25.9127 -35.0333 25.9127 -20.9294 56.8248 -35.0333 56.8248 -13.0016 GPRESSAVG: 43048000 1.94485 24.6925 -33.8997 27.0195 -19.2635 55.94 -35.8518 59.6748 -13.6453 TIMING: 43048000 CPU: 16915.7, 0.00890815/step Wall: 16915.7, 0.00890815/step, 17.2026 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43048000 1886.2310 10357.1237 6829.3361 81.0578 -67919.7599 -559.3926 0.0000 0.0000 22159.6482 -27165.7556 313.1492 -49325.4039 -26982.0812 310.6139 278.6239 324.8684 310279.6591 -11.1285 -10.3213 PRESSURE: 43048500 189.22 -87.4381 323.635 -87.4381 -529.223 -427.343 323.635 -427.343 166.464 GPRESSURE: 43048500 74.4372 -244.522 317.961 -232.648 -384.941 -393.51 143.814 -596.793 206.922 PRESSAVG: 43048500 -70.3096 -5.40755 4.52981 -5.40755 41.7554 70.7294 4.52981 70.7294 1.80837 GPRESSAVG: 43048500 -70.1649 -6.43315 4.21032 -6.04365 41.9809 70.4154 4.07706 70.567 1.39423 TIMING: 43048500 CPU: 16920.2, 0.00888771/step Wall: 16920.2, 0.00888771/step, 17.1619 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43048500 1908.8450 10332.5195 6897.5483 80.9303 -67550.0542 -703.6272 0.0000 0.0000 21947.7560 -27086.0823 310.1548 -49033.8383 -26918.1423 309.5596 -57.8463 -34.5273 311075.2878 -8.9153 -8.9299 LDB: ============= START OF LOAD BALANCING ============== 16922.1 LDB: ============== END OF LOAD BALANCING =============== 16922.1 LDB: =============== DONE WITH MIGRATION ================ 16922.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16922.5 LDB: Largest compute 2500 load 0.039052 is 13.0% of average load 0.301469 LDB: Average compute 0.011392 is 3.8% of average load 0.301469 LDB: TIME 16922.5 LOAD: AVG 0.301469 MAX 0.326146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16922.5 LOAD: AVG 0.301469 MAX 0.326146 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16922.5 LOAD: AVG 0.301469 MAX 0.318366 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16922.5 LDB: =============== DONE WITH MIGRATION ================ 16922.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43049000 -301.751 18.3574 -1.29326 18.3574 -435.019 15.0451 -1.29326 15.0451 122.327 GPRESSURE: 43049000 -233.108 35.436 79.4689 125.07 -483.085 91.8386 -205.546 -52.044 169.38 PRESSAVG: 43049000 -13.7291 -85.4545 65.3273 -85.4545 48.0853 -32.0558 65.3273 -32.0558 13.925 GPRESSAVG: 43049000 -12.6778 -86.0375 65.9076 -83.7682 47.667 -30.8529 64.5092 -33.7389 14.4008 TIMING: 43049000 CPU: 16924.7, 0.0089326/step Wall: 16924.7, 0.0089326/step, 17.2474 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43049000 1862.3474 10389.2395 6866.4302 79.4063 -67646.0830 -659.6357 0.0000 0.0000 22023.6522 -27084.6430 311.2274 -49108.2952 -26913.6752 310.9186 -204.8141 -182.2711 311488.6244 16.0937 16.4634 PRESSURE: 43049500 407.207 232.634 39.9711 232.634 -94.8439 312.807 39.9711 312.807 96.9256 GPRESSURE: 43049500 259.289 187.949 142.193 19.4764 -66.2355 357.297 -129.226 79.2261 237.185 PRESSAVG: 43049500 -79.8302 -62.3971 1.97047 -62.3971 121.338 23.7927 1.97047 23.7927 27.2957 GPRESSAVG: 43049500 -81.4891 -62.9321 -0.11042 -61.3404 121.377 23.6577 2.20855 24.5595 27.8359 TIMING: 43049500 CPU: 16929.1, 0.00893855/step Wall: 16929.1, 0.00893855/step, 17.2576 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43049500 1880.2059 10389.7437 6881.5998 85.3470 -67712.0102 -681.8482 0.0000 0.0000 22064.2532 -27092.7086 311.8011 -49156.9618 -26920.4766 311.4387 136.4295 143.4130 310864.8476 22.9344 22.5745 WRITING COORDINATES TO DCD FILE AT STEP 43050000 WRITING COORDINATES TO RESTART FILE AT STEP 43050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43050000 11.5651 147.744 181.373 147.744 704.924 -561.116 181.373 -561.116 448.834 GPRESSURE: 43050000 -5.48461 -16.8875 170.5 165.484 860.902 -666.918 -3.26702 -331.597 310.69 PRESSAVG: 43050000 -121.013 -14.2671 -67.2798 -14.2671 50.9283 -60.9097 -67.2798 -60.9097 -5.23327 GPRESSAVG: 43050000 -119.362 -13.4334 -67.0785 -14.4404 49.2897 -60.3236 -68.1005 -60.6499 -4.47642 TIMING: 43050000 CPU: 16933.6, 0.00891213/step Wall: 16933.6, 0.00891213/step, 17.2054 hours remaining, 3720.070312 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: 43050000 1825.7470 10389.1999 6848.2837 89.8207 -67617.9790 -570.4884 0.0000 0.0000 21901.3564 -27134.0597 309.4991 -49035.4161 -26966.3952 310.9602 388.4410 388.7023 310707.6520 -25.1061 -24.8494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43050000 LDB: ============= START OF LOAD BALANCING ============== 16936.4 LDB: ============== END OF LOAD BALANCING =============== 16936.4 LDB: =============== DONE WITH MIGRATION ================ 16936.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16936.8 LDB: Largest compute 280 load 0.036044 is 12.0% of average load 0.300908 LDB: Average compute 0.011345 is 3.8% of average load 0.300908 LDB: TIME 16936.8 LOAD: AVG 0.300908 MAX 0.327988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16936.8 LOAD: AVG 0.300908 MAX 0.327988 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16936.8 LOAD: AVG 0.300908 MAX 0.318752 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16936.8 LDB: =============== DONE WITH MIGRATION ================ 16936.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43050500 521.613 -194.083 -120.145 -194.083 332.126 275.559 -120.145 275.559 -441.313 GPRESSURE: 43050500 487.933 -272.631 -149.061 -429.37 253.612 330.404 -84.3061 269.589 -269.014 PRESSAVG: 43050500 -52.1082 -12.2 -43.3793 -12.2 104.168 -40.2782 -43.3793 -40.2782 -8.90266 GPRESSAVG: 43050500 -51.6165 -10.0468 -43.4843 -12.957 103.22 -37.9771 -42.8077 -40.9288 -7.37611 TIMING: 43050500 CPU: 16938, 0.00892897/step Wall: 16938, 0.00892897/step, 17.2366 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43050500 1846.5108 10493.0974 6832.8408 80.5906 -67533.5307 -871.3382 0.0000 0.0000 21953.3324 -27198.4970 310.2336 -49151.8294 -27029.0008 310.1184 137.4754 157.5104 310471.6926 14.3858 14.7426 PRESSURE: 43051000 42.3225 -44.0993 -21.0359 -44.0993 -49.8175 342.337 -21.0359 342.337 -590.129 GPRESSURE: 43051000 -122.07 -78.5194 10.7882 -132.583 156.32 413.215 119.843 342.776 -594.366 PRESSAVG: 43051000 -62.7104 -0.481796 -45.5203 -0.481796 30.9003 -0.110921 -45.5203 -0.110921 -26.2488 GPRESSAVG: 43051000 -62.0956 0.690837 -43.9642 0.496942 32.6726 0.314197 -46.8505 1.14867 -27.0414 TIMING: 43051000 CPU: 16942.5, 0.00891428/step Wall: 16942.5, 0.00891428/step, 17.207 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43051000 1846.0888 10339.1743 6885.3943 78.6970 -67640.1143 -789.7480 0.0000 0.0000 21843.5322 -27436.9757 308.6820 -49280.5079 -27256.9932 309.9322 -199.2081 -186.7053 310145.4378 -19.3530 -18.8214 PRESSURE: 43051500 -276.509 14.881 -27.9659 14.881 157.996 -31.3614 -27.9659 -31.3614 630.836 GPRESSURE: 43051500 -254.044 37.8966 126.138 129.329 88.9619 -30.0602 17.7725 6.33191 649.565 PRESSAVG: 43051500 -105.258 21.4833 3.13722 21.4833 50.2772 32.5372 3.13722 32.5372 -20.2067 GPRESSAVG: 43051500 -104.973 20.8858 2.84319 21.189 50.8305 31.1059 0.98077 31.0295 -19.5397 TIMING: 43051500 CPU: 16947, 0.00891842/step Wall: 16947, 0.00891842/step, 17.2138 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43051500 1804.5126 10341.7302 6959.3388 82.2400 -67789.2274 -606.1264 0.0000 0.0000 21875.0601 -27332.4722 309.1275 -49207.5323 -27153.8978 310.0969 170.7744 161.4944 309641.1477 -25.0625 -24.5606 LDB: ============= START OF LOAD BALANCING ============== 16950.7 LDB: ============== END OF LOAD BALANCING =============== 16950.7 LDB: =============== DONE WITH MIGRATION ================ 16950.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16951 LDB: Largest compute 104 load 0.037460 is 12.4% of average load 0.301882 LDB: Average compute 0.011362 is 3.8% of average load 0.301882 LDB: TIME 16951 LOAD: AVG 0.301882 MAX 0.321235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16951.1 LOAD: AVG 0.301882 MAX 0.321235 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16951.1 LOAD: AVG 0.301882 MAX 0.318775 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16951.1 LDB: =============== DONE WITH MIGRATION ================ 16951.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43052000 224.038 198.892 -258.505 198.892 132.27 -226.194 -258.505 -226.194 207.232 GPRESSURE: 43052000 267.146 328.68 -170.063 112.898 178.935 -56.4804 -115.159 -187.288 184.81 PRESSAVG: 43052000 -109.214 1.69239 17.5547 1.69239 123.041 59.7544 17.5547 59.7544 4.42217 GPRESSAVG: 43052000 -109.178 0.540156 17.7167 2.36544 122.64 61.1634 16.6748 57.636 3.96379 TIMING: 43052000 CPU: 16951.4, 0.00894759/step Wall: 16951.4, 0.00894759/step, 17.2689 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43052000 1849.2207 10359.7125 6861.5374 76.5077 -67871.2124 -725.5011 0.0000 0.0000 22011.8053 -27437.9298 311.0599 -49449.7351 -27267.6035 310.2295 187.8465 210.2968 310318.4670 6.0832 5.8085 PRESSURE: 43052500 -347.5 -36.4631 -426.81 -36.4631 267.114 467.889 -426.81 467.889 258.355 GPRESSURE: 43052500 -433.541 -12.433 -285.645 1.51802 359.681 594.147 -258.067 270.213 289.056 PRESSAVG: 43052500 -49.7359 6.48581 7.05955 6.48581 21.1796 -44.6442 7.05955 -44.6442 8.02595 GPRESSAVG: 43052500 -50.8566 8.32752 5.71809 5.70755 22.9562 -47.4496 5.61523 -44.3266 8.71313 TIMING: 43052500 CPU: 16955.9, 0.0089826/step Wall: 16955.9, 0.0089826/step, 17.3352 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43052500 1929.5896 10324.0343 6824.5081 83.7190 -67821.4469 -601.0822 0.0000 0.0000 21891.6681 -27369.0101 309.3622 -49260.6781 -27204.3408 309.3558 59.3227 71.7321 311306.5192 -6.8434 -6.3958 PRESSURE: 43053000 -478.666 345.515 -116.133 345.515 135.047 286.083 -116.133 286.083 46.0435 GPRESSURE: 43053000 -512.208 374.71 -99.7656 123.907 312.053 294.967 -286.647 272.526 -17.3666 PRESSAVG: 43053000 -61.7903 3.05099 114.297 3.05099 24.6536 -21.3636 114.297 -21.3636 -38.0616 GPRESSAVG: 43053000 -63.3739 3.3752 114.287 3.87164 25.6881 -19.8028 113.958 -20.2833 -39.0075 TIMING: 43053000 CPU: 16960.4, 0.00897415/step Wall: 16960.4, 0.00897415/step, 17.3176 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43053000 1930.8161 10229.4570 6779.9235 80.6592 -67934.6680 -496.1109 0.0000 0.0000 21902.2648 -27507.6582 309.5120 -49409.9231 -27343.2405 310.1323 -99.1919 -72.5073 311395.0734 -25.0661 -25.5644 LDB: ============= START OF LOAD BALANCING ============== 16965 LDB: ============== END OF LOAD BALANCING =============== 16965 LDB: =============== DONE WITH MIGRATION ================ 16965 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16965.4 LDB: Largest compute 104 load 0.040892 is 13.6% of average load 0.300765 LDB: Average compute 0.011362 is 3.8% of average load 0.300765 LDB: TIME 16965.4 LOAD: AVG 0.300765 MAX 0.319019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16965.4 LOAD: AVG 0.300765 MAX 0.319019 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16965.4 LOAD: AVG 0.300765 MAX 0.31801 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16965.4 LDB: =============== DONE WITH MIGRATION ================ 16965.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43053500 -346.699 -147.386 -65.3913 -147.386 -130.165 166.451 -65.3913 166.451 547.142 GPRESSURE: 43053500 -273.901 -259.939 25.8408 -251.865 -60.8342 52.8561 -256.334 100.788 480.716 PRESSAVG: 43053500 -25.5264 8.48122 56.4684 8.48122 0.513979 29.9419 56.4684 29.9419 6.26241 GPRESSAVG: 43053500 -26.8101 7.06672 55.4507 7.8856 1.15562 29.9974 55.9324 28.3311 5.01658 TIMING: 43053500 CPU: 16964.9, 0.00889754/step Wall: 16964.9, 0.00889754/step, 17.1686 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43053500 1893.3956 10306.3137 6865.7425 91.7170 -67723.7510 -756.3814 0.0000 0.0000 21895.3352 -27427.6284 309.4140 -49322.9636 -27252.4636 309.9080 23.4262 48.6603 312136.7420 -6.2500 -6.8793 PRESSURE: 43054000 -495.567 -144.454 -174.1 -144.454 766.291 -229.736 -174.1 -229.736 468.631 GPRESSURE: 43054000 -190.986 -52.5927 -67.8835 39.9206 497.386 -402.195 -363.498 -120.84 437.135 PRESSAVG: 43054000 81.0005 -15.7683 -36.2448 -15.7683 -70.0514 -14.8394 -36.2448 -14.8394 6.35874 GPRESSAVG: 43054000 80.2839 -16.5699 -37.3151 -15.9829 -69.5064 -15.5485 -33.0348 -17.3233 7.95944 TIMING: 43054000 CPU: 16969.3, 0.00887576/step Wall: 16969.3, 0.00887576/step, 17.1253 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43054000 1858.2904 10194.0538 6837.9698 85.5969 -67881.3693 -516.5514 0.0000 0.0000 21877.7084 -27544.3015 309.1649 -49422.0099 -27375.6523 308.9726 246.4513 247.8449 311911.7842 5.7693 6.2457 PRESSURE: 43054500 321.842 83.3986 -397.518 83.3986 404.288 -371.582 -397.518 -371.582 17.0521 GPRESSURE: 43054500 432.491 58.3969 -294.237 -139.994 442.107 -356.556 -326.474 -430.225 -17.2647 PRESSAVG: 43054500 -13.0247 -74.2465 -50.3787 -74.2465 23.6615 5.80102 -50.3787 5.80102 -28.3619 GPRESSAVG: 43054500 -13.9234 -75.4229 -48.6743 -75.2482 24.8688 5.22407 -52.4402 5.84755 -30.2195 TIMING: 43054500 CPU: 16973.8, 0.00892761/step Wall: 16973.8, 0.00892761/step, 17.2241 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43054500 1801.8045 10246.7159 6933.2618 86.3379 -67953.4898 -475.8337 0.0000 0.0000 22036.9946 -27324.2088 311.4159 -49361.2034 -27144.3569 309.8573 247.7273 285.7777 310408.1484 -5.9083 -6.4247 LDB: ============= START OF LOAD BALANCING ============== 16979.3 LDB: ============== END OF LOAD BALANCING =============== 16979.3 LDB: =============== DONE WITH MIGRATION ================ 16979.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16979.6 LDB: Largest compute 104 load 0.040801 is 13.6% of average load 0.299802 LDB: Average compute 0.011349 is 3.8% of average load 0.299802 LDB: TIME 16979.7 LOAD: AVG 0.299802 MAX 0.32469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16979.7 LOAD: AVG 0.299802 MAX 0.32469 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16979.7 LOAD: AVG 0.299802 MAX 0.317504 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16979.7 LDB: =============== DONE WITH MIGRATION ================ 16979.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43055000 WRITING COORDINATES TO RESTART FILE AT STEP 43055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43055000 313.645 211.347 468.608 211.347 429.475 -393.183 468.608 -393.183 97.2067 GPRESSURE: 43055000 338.404 36.6621 353.306 -55.5808 265.302 -309.313 612.673 -246.44 222.694 PRESSAVG: 43055000 -11.2146 33.0355 -106.107 33.0355 27.02 -76.5951 -106.107 -76.5951 11.0381 GPRESSAVG: 43055000 -10.7283 35.6824 -105.206 32.7849 25.5339 -76.9793 -103.212 -74.7329 12.6142 TIMING: 43055000 CPU: 16978.3, 0.00899465/step Wall: 16978.3, 0.00899466/step, 17.3522 hours remaining, 3720.070312 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: 43055000 1861.3347 10399.6510 6808.8965 100.4631 -68024.2444 -448.8937 0.0000 0.0000 21966.2171 -27336.5758 310.4157 -49302.7928 -27161.7189 309.5668 280.1091 275.4666 310800.9807 8.9479 9.1399 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43055000 PRESSURE: 43055500 -199.467 -170.69 196.663 -170.69 -271.361 79.3321 196.663 79.3321 -42.9261 GPRESSURE: 43055500 -107.865 -22.4822 50.1372 -187.466 -253.246 92.3026 76.744 28.7628 -66.936 PRESSAVG: 43055500 -14.9141 -38.6002 52.1707 -38.6002 -5.63489 9.14729 52.1707 9.14729 -16.8953 GPRESSAVG: 43055500 -14.7375 -39.4119 50.9793 -39.6717 -5.1345 9.1021 49.9765 7.29131 -17.669 TIMING: 43055500 CPU: 16982.7, 0.00891031/step Wall: 16982.7, 0.00891031/step, 17.1882 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43055500 1892.6893 10425.6797 6820.3378 81.8402 -67980.6561 -675.8776 0.0000 0.0000 21895.0687 -27540.9180 309.4103 -49435.9867 -27375.9350 309.5225 -171.2515 -142.6821 311099.3641 -12.4814 -12.5137 PRESSURE: 43056000 -288.791 -122.89 161.571 -122.89 51.9259 -53.3322 161.571 -53.3322 209.808 GPRESSURE: 43056000 -181.641 -47.51 294.435 -145.051 -52.9105 -19.7988 279.919 13.9022 311.869 PRESSAVG: 43056000 -40.5826 7.63204 21.7874 7.63204 26.4752 -27.0736 21.7874 -27.0736 33.0931 GPRESSAVG: 43056000 -41.2345 7.54985 22.7116 6.898 26.941 -27.4968 21.5168 -26.7795 33.2017 TIMING: 43056000 CPU: 16987.2, 0.00892991/step Wall: 16987.2, 0.00892991/step, 17.2248 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43056000 1914.5250 10320.3003 6846.0085 82.1592 -67813.4823 -626.4742 0.0000 0.0000 21749.2881 -27527.6754 307.3502 -49276.9635 -27366.3576 308.8711 -9.0190 25.7723 310642.4909 6.3286 6.3027 PRESSURE: 43056500 -422.803 -145.479 -7.25022 -145.479 -24.4427 92.5782 -7.25022 92.5782 256.038 GPRESSURE: 43056500 -304.051 -108.421 70.5761 -40.5861 44.0281 22.8388 153.012 152.886 109.717 PRESSAVG: 43056500 -37.2436 38.1621 41.7289 38.1621 63.8302 -6.35791 41.7289 -6.35791 -17.3529 GPRESSAVG: 43056500 -38.4857 38.732 41.1657 36.6801 63.8179 -5.62133 42.4762 -6.13675 -18.0545 TIMING: 43056500 CPU: 16991.6, 0.00892423/step Wall: 16991.6, 0.00892423/step, 17.2126 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43056500 1840.3596 10331.3017 6840.5664 81.9277 -67792.1819 -554.0680 0.0000 0.0000 21891.3915 -27360.7030 309.3583 -49252.0946 -27188.4981 309.1676 -63.7361 -50.1022 312203.7370 3.0779 2.4259 LDB: ============= START OF LOAD BALANCING ============== 16993.6 LDB: ============== END OF LOAD BALANCING =============== 16993.6 LDB: =============== DONE WITH MIGRATION ================ 16993.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 16993.9 LDB: Largest compute 104 load 0.038524 is 12.9% of average load 0.299370 LDB: Average compute 0.011321 is 3.8% of average load 0.299370 LDB: TIME 16994 LOAD: AVG 0.29937 MAX 0.32233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 16994 LOAD: AVG 0.29937 MAX 0.32233 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 16994 LOAD: AVG 0.29937 MAX 0.316408 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 16994 LDB: =============== DONE WITH MIGRATION ================ 16994 Info: useSync: 1 useProxySync: 0 PRESSURE: 43057000 294.531 -116.015 104.125 -116.015 710.297 136.794 104.125 136.794 510.885 GPRESSURE: 43057000 443.91 -148.811 36.2058 -84.3738 689.906 269.867 74.119 229.98 490.284 PRESSAVG: 43057000 5.75365 -5.42938 18.422 -5.42938 -35.7118 -33.1476 18.422 -33.1476 -26.8632 GPRESSAVG: 43057000 5.86357 -4.36443 18.4151 -4.3713 -33.4617 -32.004 17.6517 -32.403 -27.7447 TIMING: 43057000 CPU: 16996.1, 0.00893435/step Wall: 16996.1, 0.00893435/step, 17.2309 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43057000 1856.5178 10319.0864 6861.8487 91.3425 -67745.5085 -552.0896 0.0000 0.0000 21764.3113 -27404.4914 307.5625 -49168.8027 -27237.0350 309.2754 505.2374 541.3668 312011.3280 -18.9404 -18.4476 PRESSURE: 43057500 -5.59329 -111.927 330.723 -111.927 -76.7709 437.84 330.723 437.84 -498.177 GPRESSURE: 43057500 -39.8121 -243.026 236.59 -75.1769 -19.6102 394.843 338.124 498.687 -456.63 PRESSAVG: 43057500 -6.6363 -54.7754 -44.6243 -54.7754 1.2144 2.80976 -44.6243 2.80976 2.35724 GPRESSAVG: 43057500 -7.75398 -57.2261 -43.6095 -55.1269 1.81848 4.55298 -46.756 1.55252 1.40048 TIMING: 43057500 CPU: 17000.5, 0.00886223/step Wall: 17000.5, 0.00886223/step, 17.0906 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43057500 1850.6187 10282.0544 6855.4940 80.4504 -67592.7375 -762.9569 0.0000 0.0000 21956.8984 -27330.1785 310.2840 -49287.0768 -27153.0501 309.1205 -193.5139 -172.0173 312104.5427 -1.0216 -1.5117 PRESSURE: 43058000 -418.006 -46.7372 387.697 -46.7372 -361.8 43.8203 387.697 43.8203 -119.969 GPRESSURE: 43058000 -336.562 -57.4031 528.771 -119.627 -362.265 101.387 330.918 229.481 -142.932 PRESSAVG: 43058000 30.5501 -74.4592 -41.1342 -74.4592 -74.256 58.1687 -41.1342 58.1687 -11.5856 GPRESSAVG: 43058000 30.9374 -73.4396 -42.1431 -73.4682 -75.3529 58.3344 -39.4158 58.4879 -12.2584 TIMING: 43058000 CPU: 17005, 0.0089093/step Wall: 17005, 0.0089093/step, 17.1801 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43058000 1851.3642 10369.1036 6883.9158 80.1532 -67824.2683 -565.1794 0.0000 0.0000 21809.1015 -27395.8094 308.1954 -49204.9108 -27219.8761 309.6969 -299.9247 -280.5863 312548.5894 -18.4305 -18.8913 LDB: ============= START OF LOAD BALANCING ============== 17007.8 LDB: ============== END OF LOAD BALANCING =============== 17007.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17007.8 LDB: ============= START OF LOAD BALANCING ============== 17008.2 LDB: Largest compute 107 load 0.036281 is 12.1% of average load 0.299827 LDB: Average compute 0.011332 is 3.8% of average load 0.299827 LDB: TIME 17008.2 LOAD: AVG 0.299827 MAX 0.323168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 17008.2 LOAD: AVG 0.299827 MAX 0.323168 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 17008.2 LOAD: AVG 0.299827 MAX 0.317023 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 17008.2 LDB: =============== DONE WITH MIGRATION ================ 17008.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43058500 128.499 -324.192 296.179 -324.192 -382.706 -172.352 296.179 -172.352 -443.23 GPRESSURE: 43058500 105.74 -166.103 341.698 -38.3375 -130.727 -14.6003 45.4642 -134.346 -550.047 PRESSAVG: 43058500 13.0891 -40.0447 -50.9362 -40.0447 9.32471 23.4924 -50.9362 23.4924 -5.00758 GPRESSAVG: 43058500 13.1027 -38.703 -51.1417 -40.0374 8.50516 22.8321 -50.9466 24.244 -3.54916 TIMING: 43058500 CPU: 17009.5, 0.00895867/step Wall: 17009.5, 0.00895867/step, 17.2741 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43058500 1851.6592 10433.3119 6904.5792 78.6924 -68012.6452 -486.7937 0.0000 0.0000 21849.1159 -27382.0803 308.7609 -49231.1963 -27211.7341 309.8639 -232.4792 -191.6779 310756.5868 5.8021 6.0196 PRESSURE: 43059000 -49.3852 -3.40465 -196.466 -3.40465 244.361 -108.308 -196.466 -108.308 378.964 GPRESSURE: 43059000 57.6789 9.34449 -100.56 0.300628 307.542 -27.3709 -212.959 -2.31512 323.156 PRESSAVG: 43059000 55.8026 -44.2477 -29.4572 -44.2477 -80.1493 60.2737 -29.4572 60.2737 -12.5671 GPRESSAVG: 43059000 53.2892 -45.9888 -28.4621 -45.3756 -81.3795 60.8509 -28.944 60.6985 -12.219 TIMING: 43059000 CPU: 17013.9, 0.00887104/step Wall: 17013.9, 0.00887104/step, 17.1039 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43059000 1860.4574 10441.6996 6799.7008 83.3654 -67874.0470 -534.1613 0.0000 0.0000 21950.8581 -27272.1271 310.1987 -49222.9852 -27102.1375 310.0142 191.3135 229.4590 312286.3013 -12.3046 -13.4364 PRESSURE: 43059500 118.733 -98.5315 137.881 -98.5315 621.276 214.028 137.881 214.028 486.114 GPRESSURE: 43059500 105.794 -223.175 71.7951 -113.481 629.891 146.365 304.813 84.0836 391.216 PRESSAVG: 43059500 18.969 -17.4162 31.885 -17.4162 20.4217 7.78593 31.885 7.78593 27.143 GPRESSAVG: 43059500 17.2164 -20.0878 32.2613 -17.3854 19.9112 7.23594 31.0981 9.12468 26.9369 TIMING: 43059500 CPU: 17018.3, 0.00887849/step Wall: 17018.3, 0.0088785/step, 17.117 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43059500 1861.8554 10280.1724 6876.6685 81.5381 -67906.6504 -436.9587 0.0000 0.0000 22075.9148 -27167.4600 311.9659 -49243.3748 -26990.8800 310.9397 408.7076 375.6336 311775.8931 22.1779 21.3549 LDB: ============= START OF LOAD BALANCING ============== 17022.1 LDB: ============== END OF LOAD BALANCING =============== 17022.1 LDB: =============== DONE WITH MIGRATION ================ 17022.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17022.4 LDB: Largest compute 2500 load 0.039742 is 13.3% of average load 0.299342 LDB: Average compute 0.011311 is 3.8% of average load 0.299342 LDB: TIME 17022.4 LOAD: AVG 0.299342 MAX 0.325151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 17022.4 LOAD: AVG 0.299342 MAX 0.325151 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 17022.4 LOAD: AVG 0.299342 MAX 0.316705 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 17022.4 LDB: =============== DONE WITH MIGRATION ================ 17022.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43060000 WRITING COORDINATES TO RESTART FILE AT STEP 43060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43060000 -117.104 144.887 -356.405 144.887 63.7238 -39.4223 -356.405 -39.4223 -403.428 GPRESSURE: 43060000 -85.5731 36.6105 -362.813 -15.2391 137.326 -145.667 -198.815 -76.0015 -489.947 PRESSAVG: 43060000 38.7501 78.8554 27.8083 78.8554 -28.8862 -49.0442 27.8083 -49.0442 -23.9959 GPRESSAVG: 43060000 37.5401 79.4282 26.564 75.4653 -29.8485 -50.1576 29.6177 -49.2843 -24.6049 TIMING: 43060000 CPU: 17022.8, 0.00894817/step Wall: 17022.8, 0.00894817/step, 17.2501 hours remaining, 3720.070312 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: 43060000 1854.2999 10429.1818 6889.1629 73.8691 -67846.8120 -602.3251 0.0000 0.0000 21923.8469 -27278.7766 309.8170 -49202.6235 -27110.0940 311.0863 -152.2697 -146.0648 311938.5727 -4.7107 -5.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43060000 PRESSURE: 43060500 447.481 -14.8688 -14.3705 -14.8688 213.529 -241.245 -14.3705 -241.245 775.063 GPRESSURE: 43060500 574.225 -13.2428 -110.32 10.0504 196.246 -316.323 277.618 -111.54 757.369 PRESSAVG: 43060500 73.0581 13.7044 29.966 13.7044 -56.8077 66.8651 29.966 66.8651 16.7942 GPRESSAVG: 43060500 70.5667 13.1834 31.7806 14.5044 -56.8236 69.7672 29.2387 65.757 17.8626 TIMING: 43060500 CPU: 17027.3, 0.00886224/step Wall: 17027.3, 0.00886224/step, 17.0832 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43060500 1874.2060 10382.2938 6889.8364 73.8479 -68036.1525 -297.1815 0.0000 0.0000 22328.4764 -26784.6735 315.5350 -49113.1499 -26600.1854 311.6310 478.6913 509.2798 311961.6224 11.0149 10.5352 PRESSURE: 43061000 -301.408 -241.913 -2.22195 -241.913 -152.4 -275.156 -2.22195 -275.156 -459.219 GPRESSURE: 43061000 -198.177 -12.4588 8.10349 -300.834 -189.757 -250.361 52.0363 -109.669 -584.618 PRESSAVG: 43061000 75.1618 29.8999 9.9445 29.8999 -41.1768 -3.35072 9.9445 -3.35072 -1.0813 GPRESSAVG: 43061000 73.2621 33.9398 10.3411 29.6743 -41.5113 -4.84891 10.0839 -1.79529 -1.43033 TIMING: 43061000 CPU: 17031.7, 0.00893612/step Wall: 17031.7, 0.00893612/step, 17.2244 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43061000 1918.6437 10418.0327 6806.3553 85.5324 -67745.3797 -667.7742 0.0000 0.0000 21957.0775 -27227.5123 310.2865 -49184.5898 -27048.1989 312.6724 -304.3423 -324.1841 312181.6143 10.9679 10.1068 LDB: ============= START OF LOAD BALANCING ============== 17036.3 LDB: ============== END OF LOAD BALANCING =============== 17036.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17036.3 LDB: ============= START OF LOAD BALANCING ============== 17036.7 LDB: Largest compute 104 load 0.039584 is 13.2% of average load 0.299627 LDB: Average compute 0.011317 is 3.8% of average load 0.299627 LDB: TIME 17036.7 LOAD: AVG 0.299627 MAX 0.32648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 17036.7 LOAD: AVG 0.299627 MAX 0.32648 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 17036.7 LOAD: AVG 0.299627 MAX 0.317589 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 17036.7 LDB: =============== DONE WITH MIGRATION ================ 17036.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43061500 547.856 333.657 -12.9516 333.657 -520.455 -124.783 -12.9516 -124.783 -618.958 GPRESSURE: 43061500 341.044 402.858 66.0653 379.671 -332.817 -49.7119 -78.1801 6.89947 -578.966 PRESSAVG: 43061500 112.151 49.0826 77.8771 49.0826 -56.2396 -77.5057 77.8771 -77.5057 34.7725 GPRESSAVG: 43061500 109.903 48.8126 77.4899 52.2449 -56.7786 -76.1555 76.9943 -76.1581 36.0784 TIMING: 43061500 CPU: 17036.2, 0.00890995/step Wall: 17036.2, 0.00890995/step, 17.1727 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43061500 1830.1479 10355.0186 6829.4053 82.0368 -67759.3305 -469.9938 0.0000 0.0000 21954.0116 -27178.7041 310.2432 -49132.7157 -27014.3859 310.8809 -197.1854 -190.2466 312717.0452 30.2279 29.7343 PRESSURE: 43062000 -143.46 321.242 -255.195 321.242 -90.6779 -578.111 -255.195 -578.111 -455.747 GPRESSURE: 43062000 -215.022 241.709 -284.885 268.4 -133.681 -471.319 -308.478 -534.514 -341.656 PRESSAVG: 43062000 58.6617 -10.6126 50.4345 -10.6126 -112.675 -3.179 50.4345 -3.179 -18.2442 GPRESSAVG: 43062000 60.1579 -8.39878 48.8118 -9.22759 -112.164 -1.62597 50.3321 -1.50909 -20.4224 TIMING: 43062000 CPU: 17040.6, 0.0088693/step Wall: 17040.6, 0.00886929/step, 17.0931 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43062000 1905.8282 10414.9480 6840.2830 91.4338 -67585.0445 -853.4753 0.0000 0.0000 22178.5153 -27007.5114 313.4158 -49186.0268 -26832.1638 310.6935 -229.9617 -230.1195 312360.0720 -24.0858 -24.1428 PRESSURE: 43062500 -479.733 -96.7989 -123.232 -96.7989 168.637 286.919 -123.232 286.919 -831.208 GPRESSURE: 43062500 -383.612 16.7338 -30.4237 -250.846 138.848 28.034 -262.145 152.276 -812.516 PRESSAVG: 43062500 -2.0407 -76.03 7.63271 -76.03 30.4712 -29.9317 7.63271 -29.9317 5.13666 GPRESSAVG: 43062500 -2.17831 -76.3246 8.80378 -78.9321 31.3722 -30.7603 9.24297 -29.9864 3.1885 TIMING: 43062500 CPU: 17045.1, 0.00889712/step Wall: 17045.1, 0.00889712/step, 17.1455 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43062500 1884.9294 10401.6029 6847.8317 82.6985 -67684.4207 -522.7103 0.0000 0.0000 21956.2014 -27033.8671 310.2742 -48990.0685 -26857.1831 311.2831 -380.7680 -352.4267 313166.6126 11.1891 10.7941 LDB: ============= START OF LOAD BALANCING ============== 17050.6 LDB: ============== END OF LOAD BALANCING =============== 17050.6 LDB: =============== DONE WITH MIGRATION ================ 17050.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17050.9 LDB: Largest compute 104 load 0.039635 is 13.3% of average load 0.298514 LDB: Average compute 0.011270 is 3.8% of average load 0.298514 LDB: TIME 17050.9 LOAD: AVG 0.298514 MAX 0.32817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 17050.9 LOAD: AVG 0.298514 MAX 0.32817 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 17050.9 LOAD: AVG 0.298514 MAX 0.316086 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 17050.9 LDB: =============== DONE WITH MIGRATION ================ 17050.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43063000 -3.42711 -206.352 299.847 -206.352 194.342 -194.044 299.847 -194.044 -340.738 GPRESSURE: 43063000 171.109 -93.6343 325.354 -160.559 34.2653 -148.447 408.407 -67.6694 -278.787 PRESSAVG: 43063000 51.2077 -126.71 -58.6597 -126.71 -54.0543 28.0161 -58.6597 28.0161 -10.5099 GPRESSAVG: 43063000 50.8159 -127.957 -58.9729 -127.418 -52.2943 28.7295 -59.4098 26.378 -10.8601 TIMING: 43063000 CPU: 17049.5, 0.00890916/step Wall: 17049.5, 0.00890916/step, 17.1674 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43063000 1831.5809 10481.4078 6842.9884 85.7924 -67925.7731 -430.7160 0.0000 0.0000 22016.6644 -27098.0553 311.1286 -49114.7197 -26931.6201 311.0874 -49.9410 -24.4710 312794.4851 -4.4521 -4.1128 PRESSURE: 43063500 710.212 -273.914 -161.314 -273.914 327.8 63.1146 -161.314 63.1146 556.421 GPRESSURE: 43063500 669.281 -207.642 -279.706 -528.289 332.976 -90.9434 -119.478 13.5765 607.544 PRESSAVG: 43063500 8.75347 -20.7083 9.21415 -20.7083 -37.1864 -21.0782 9.21415 -21.0782 9.89435 GPRESSAVG: 43063500 7.73791 -20.9268 9.6979 -19.1823 -35.3187 -20.5993 6.85677 -21.7218 9.14387 TIMING: 43063500 CPU: 17053.9, 0.0088521/step Wall: 17053.9, 0.0088521/step, 17.0563 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43063500 1874.0913 10243.7341 6866.7482 95.4270 -68085.3595 -304.7475 0.0000 0.0000 22045.9473 -27264.1590 311.5424 -49310.1063 -27083.0481 310.7996 531.4777 536.6002 312981.8996 -6.1795 -6.1456 PRESSURE: 43064000 -288.7 202.857 -143.522 202.857 -139.409 94.9101 -143.522 94.9101 -19.6406 GPRESSURE: 43064000 -253.852 93.9538 -126.925 348.792 -155.358 11.5541 -249.988 -105.848 -58.4145 PRESSAVG: 43064000 36.87 -28.084 -0.488911 -28.084 -25.4602 10.1986 -0.488911 10.1986 18.5959 GPRESSAVG: 43064000 37.8673 -29.2887 -1.43007 -28.4649 -25.5146 9.64352 -1.9187 11.4789 18.6442 TIMING: 43064000 CPU: 17058.4, 0.00886789/step Wall: 17058.4, 0.00886789/step, 17.0855 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43064000 1862.5344 10327.6582 6918.9476 71.7892 -67850.8225 -610.3603 0.0000 0.0000 22034.7026 -27245.5509 311.3835 -49280.2535 -27071.4854 310.3465 -149.2499 -155.8750 311961.9990 10.0019 10.3323 PRESSURE: 43064500 18.4697 -434.286 130.458 -434.286 636.666 -14.104 130.458 -14.104 600.532 GPRESSURE: 43064500 117.203 -58.8502 -4.16175 -447.064 429.785 -18.1016 98.5145 -1.55405 692.875 PRESSAVG: 43064500 103.145 56.6436 10.6893 56.6436 -92.7913 115.101 10.6893 115.101 14.8433 GPRESSAVG: 43064500 103.683 57.9993 9.67111 56.4635 -91.0387 115.57 11.2459 113.92 13.5859 TIMING: 43064500 CPU: 17062.8, 0.008866/step Wall: 17062.8, 0.008866/step, 17.0806 hours remaining, 3720.070312 MB of memory in use. ENERGY: 43064500 1880.9299 10398.6693 6831.0484 86.0533 -67999.9846 -417.9932 0.0000 0.0000 21950.9190 -27270.3578 310.1995 -49221.2768 -27096.7873 309.9030 418.5560 413.2879 312689.9805 8.3989 8.7434 LDB: ============= START OF LOAD BALANCING ============== 17064.8 LDB: ============== END OF LOAD BALANCING =============== 17064.8 LDB: =============== DONE WITH MIGRATION ================ 17064.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17065.1 LDB: Largest compute 136 load 0.035790 is 11.9% of average load 0.300492 LDB: Average compute 0.011296 is 3.8% of average load 0.300492 LDB: TIME 17065.1 LOAD: AVG 0.300492 MAX 0.323768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3720.07 MB LDB: TIME 17065.1 LOAD: AVG 0.300492 MAX 0.323768 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: TIME 17065.1 LOAD: AVG 0.300492 MAX 0.318158 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3720.07 MB LDB: ============== END OF LOAD BALANCING =============== 17065.1 LDB: =============== DONE WITH MIGRATION ================ 17065.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43065000 WRITING COORDINATES TO RESTART FILE AT STEP 43065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43065000 83.6169 208.649 96.6843 208.649 -21.1325 -245.772 96.6843 -245.772 -528.137 GPRESSURE: 43065000 80.6091 234.499 140.319 195.11 -80.7097 -220.065 36.2649 -194.053 -406.056 PRESSAVG: 43065000 113.735 6.87166 -38.3755 6.87166 -69.081 23.2171 -38.3755 23.2171 -13.6451 GPRESSAVG: 43065000 113.032 6.43604 -37.3468 5.85264 -69.8117 22.1765 -40.2599 25.2255 -13.3981 TIMING: 43065000 CPU: 17067.3, 0.00901581/step Wall: 17067.3, 0.00901581/step, 17.368 hours remaining, 3726.070312 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: 43065000 1843.6519 10436.8252 6851.1288 98.1708 -67477.3222 -739.9321 0.0000 0.0000 21974.4271 -27013.0506 310.5317 -48987.4777 -26843.0810 310.5529 -155.2174 -135.3854 312383.4283 10.3363 9.9408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43065000 PRESSURE: 43065500 336.261 285.649 -110.989 285.649 298.448 -20.9147 -110.989 -20.9147 -600.767 GPRESSURE: 43065500 393.357 203.688 -31.605 177.179 319.025 -139.197 -180.575 121.316 -628.832 PRESSAVG: 43065500 -12.8314 70.3391 -21.9038 70.3391 27.7418 11.9444 -21.9038 11.9444 13.4003 GPRESSAVG: 43065500 -12.6057 68.8186 -22.3436 70.6719 26.2814 12.8018 -20.9424 10.6466 14.1716 TIMING: 43065500 CPU: 17071.8, 0.00900505/step Wall: 17071.8, 0.00900505/step, 17.346 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43065500 1887.3137 10430.2697 6872.1174 78.3076 -67703.3693 -758.3966 0.0000 0.0000 21870.4735 -27323.2839 309.0627 -49193.7574 -27154.2961 310.5251 11.3140 27.8498 311545.0425 9.4369 9.2825 PRESSURE: 43066000 -370.506 415.477 103.719 415.477 167.995 141.237 103.719 141.237 -214.171 GPRESSURE: 43066000 -276.859 402.339 110.604 515.542 96.7767 154.734 119.719 18.605 -175.91 PRESSAVG: 43066000 16.2235 71.6205 -24.1793 71.6205 14.8534 -46.3091 -24.1793 -46.3091 7.06124 GPRESSAVG: 43066000 15.753 72.8367 -23.7719 71.5535 16.6421 -46.6217 -23.725 -46.0713 7.00657 TIMING: 43066000 CPU: 17076.3, 0.00897256/step Wall: 17076.3, 0.00897256/step, 17.2822 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43066000 1906.9833 10347.2390 6796.3523 82.3762 -68062.0257 -519.7775 0.0000 0.0000 21882.4419 -27566.4105 309.2318 -49448.8523 -27398.8500 309.6006 -138.8938 -118.6639 311600.8558 12.7127 13.1339 LDB: ============= START OF LOAD BALANCING ============== 17079.1 LDB: ============== END OF LOAD BALANCING =============== 17079.1 LDB: =============== DONE WITH MIGRATION ================ 17079.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17079.5 LDB: Largest compute 280 load 0.038770 is 12.9% of average load 0.300948 LDB: Average compute 0.011374 is 3.8% of average load 0.300948 LDB: TIME 17079.5 LOAD: AVG 0.300948 MAX 0.330422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17079.5 LOAD: AVG 0.300948 MAX 0.330422 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17079.5 LOAD: AVG 0.300948 MAX 0.318796 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17079.5 LDB: =============== DONE WITH MIGRATION ================ 17079.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43066500 -1094.07 344.004 -36.1652 344.004 -187.832 -46.3598 -36.1652 -46.3598 413.762 GPRESSURE: 43066500 -1005.68 339.395 -194.26 399.205 -161.271 66.4487 -135.227 5.30307 399.663 PRESSAVG: 43066500 -8.93383 31.7147 7.77092 31.7147 5.39677 -72.9325 7.77092 -72.9325 12.7745 GPRESSAVG: 43066500 -9.77847 35.3864 8.66889 29.8472 5.44194 -73.9294 7.09747 -73.995 12.2371 TIMING: 43066500 CPU: 17080.8, 0.00896466/step Wall: 17080.8, 0.00896466/step, 17.2657 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43066500 1879.8280 10203.9053 6866.3761 96.2696 -67808.9387 -643.7408 0.0000 0.0000 21834.1494 -27572.1512 308.5494 -49406.3006 -27390.4537 308.9358 -289.3799 -255.7623 310674.7781 3.0791 2.6335 PRESSURE: 43067000 295.881 228.254 178.125 228.254 -179.514 48.7129 178.125 48.7129 -471.984 GPRESSURE: 43067000 282.175 275.78 182.917 459.829 -216.686 -98.1309 145.506 191.65 -407.112 PRESSAVG: 43067000 -21.8542 88.3743 0.137342 88.3743 48.6918 6.72215 0.137342 6.72215 -32.6233 GPRESSAVG: 43067000 -22.0141 85.88 0.137473 89.2258 46.7717 8.63599 2.36119 7.14664 -30.4243 TIMING: 43067000 CPU: 17085.3, 0.00899775/step Wall: 17085.3, 0.00899775/step, 17.3282 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43067000 1887.6517 10400.7622 6892.0137 82.4487 -67720.4482 -701.7740 0.0000 0.0000 21921.2015 -27238.1444 309.7796 -49159.3460 -27076.3235 308.5680 -118.5390 -113.8745 309213.6382 -1.9285 -1.8889 PRESSURE: 43067500 -344.216 324.613 160.884 324.613 -333.513 150.554 160.884 150.554 -99.4106 GPRESSURE: 43067500 -91.7799 292.401 -8.21671 218.905 -389.296 -69.0072 250.649 42.3219 -168.177 PRESSAVG: 43067500 17.5015 57.3362 -24.7999 57.3362 -31.9402 31.184 -24.7999 31.184 -23.7463 GPRESSAVG: 43067500 20.0657 59.8034 -25.6528 56.5158 -33.3367 29.5393 -25.8547 34.2163 -24.1654 TIMING: 43067500 CPU: 17089.8, 0.00908401/step Wall: 17089.8, 0.00908401/step, 17.493 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43067500 1857.1023 10325.8911 6861.2749 83.7599 -67752.6586 -680.1826 0.0000 0.0000 22005.7330 -27299.0800 310.9741 -49304.8130 -27124.3600 309.6769 -259.0466 -216.4175 311508.1339 -12.7283 -12.4788 LDB: ============= START OF LOAD BALANCING ============== 17093.6 LDB: ============== END OF LOAD BALANCING =============== 17093.6 LDB: =============== DONE WITH MIGRATION ================ 17093.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17093.9 LDB: Largest compute 93 load 0.036769 is 12.3% of average load 0.298817 LDB: Average compute 0.011285 is 3.8% of average load 0.298817 LDB: TIME 17093.9 LOAD: AVG 0.298817 MAX 0.336103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17093.9 LOAD: AVG 0.298817 MAX 0.336103 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17093.9 LOAD: AVG 0.298817 MAX 0.315993 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17093.9 LDB: =============== DONE WITH MIGRATION ================ 17093.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43068000 199.636 -232.409 -434.697 -232.409 35.6207 202.679 -434.697 202.679 463.247 GPRESSURE: 43068000 194.463 -263.684 -420.59 -43.1738 150.128 62.5155 -195.048 134.728 410.402 PRESSAVG: 43068000 -16.2112 32.0707 -14.1921 32.0707 47.224 44.1001 -14.1921 44.1001 19.8658 GPRESSAVG: 43068000 -17.6737 31.9714 -12.2372 31.746 47.7047 43.6432 -13.3353 44.1044 19.0126 TIMING: 43068000 CPU: 17094.3, 0.0089815/step Wall: 17094.3, 0.0089815/step, 17.2944 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43068000 1872.8781 10432.4166 6884.6199 99.3223 -67732.6520 -514.8481 0.0000 0.0000 22031.5853 -26926.6779 311.3395 -48958.2632 -26748.5721 309.9753 232.8345 251.6646 311741.3578 16.9595 16.3479 PRESSURE: 43068500 62.5737 121.114 -309.754 121.114 -30.2704 -249.987 -309.754 -249.987 877.557 GPRESSURE: 43068500 41.0917 2.59682 -217.574 92.4814 33.9594 -314.92 -245.305 -197.197 911.582 PRESSAVG: 43068500 56.3028 26.2324 -0.547336 26.2324 3.93421 86.9257 -0.547336 86.9257 1.1816 GPRESSAVG: 43068500 56.9217 25.6727 -1.61198 25.428 2.4935 89.2077 0.158411 85.5653 1.96255 TIMING: 43068500 CPU: 17098.8, 0.00891526/step Wall: 17098.8, 0.00891526/step, 17.1656 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43068500 1882.9392 10515.5370 6828.2937 89.3690 -67610.4756 -688.3118 0.0000 0.0000 22018.6370 -26964.0114 311.1565 -48982.6484 -26790.9514 312.3673 303.2867 328.8776 311225.3631 20.4729 20.4592 PRESSURE: 43069000 -87.2856 130.669 266.581 130.669 -268.319 108.222 266.581 108.222 -697.178 GPRESSURE: 43069000 25.3683 36.8257 156.763 37.0078 -406.101 182.059 312.947 84.43 -586.371 PRESSAVG: 43069000 58.8345 69.5199 -3.77211 69.5199 -34.5171 51.8213 -3.77211 51.8213 13.2721 GPRESSAVG: 43069000 58.4647 67.748 -3.38441 71.3697 -33.951 51.5285 -3.33017 52.2913 14.9604 TIMING: 43069000 CPU: 17103.2, 0.00888756/step Wall: 17103.2, 0.00888755/step, 17.111 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43069000 1856.6933 10496.1296 6822.8134 75.8629 -67629.2403 -835.8016 0.0000 0.0000 21851.6552 -27361.8875 308.7968 -49213.5426 -27189.5775 311.1833 -350.9276 -322.3677 311494.9318 12.5298 13.1580 LDB: ============= START OF LOAD BALANCING ============== 17107.8 LDB: ============== END OF LOAD BALANCING =============== 17107.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17107.8 LDB: ============= START OF LOAD BALANCING ============== 17108.2 LDB: Largest compute 139 load 0.041338 is 13.8% of average load 0.299638 LDB: Average compute 0.011319 is 3.8% of average load 0.299638 LDB: TIME 17108.2 LOAD: AVG 0.299638 MAX 0.329262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17108.2 LOAD: AVG 0.299638 MAX 0.329262 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17108.2 LOAD: AVG 0.299638 MAX 0.317444 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17108.2 LDB: =============== DONE WITH MIGRATION ================ 17108.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43069500 512.378 -180.559 67.4607 -180.559 354.689 -142.088 67.4607 -142.088 347.146 GPRESSURE: 43069500 500.993 -11.1477 29.753 -49.7536 298.052 -62.188 -60.7243 84.5095 441.269 PRESSAVG: 43069500 6.57272 96.6224 19.9061 96.6224 -26.1644 -11.566 19.9061 -11.566 1.01018 GPRESSAVG: 43069500 8.4844 99.9356 20.6674 98.6687 -26.7837 -9.95257 19.3846 -12.9655 0.232309 TIMING: 43069500 CPU: 17107.7, 0.008942/step Wall: 17107.7, 0.008942/step, 17.2146 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43069500 1859.2745 10349.4653 6835.3030 93.7163 -67908.2858 -520.3860 0.0000 0.0000 22024.8353 -27266.0774 311.2441 -49290.9127 -27096.4186 310.7911 404.7376 413.4383 311707.7764 -6.1938 -6.0223 WRITING COORDINATES TO DCD FILE AT STEP 43070000 WRITING COORDINATES TO RESTART FILE AT STEP 43070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43070000 385.562 -148.505 -307.454 -148.505 -525.117 48.0502 -307.454 48.0502 -92.3869 GPRESSURE: 43070000 269.838 -149.194 -113.712 -150.617 -398.09 49.2914 -325.327 45.5462 -85.1247 PRESSAVG: 43070000 35.854 62.6237 -0.496146 62.6237 -8.37755 61.156 -0.496146 61.156 -18.6974 GPRESSAVG: 43070000 34.5429 61.8133 -2.00623 63.8788 -5.85536 61.1878 0.276268 62.3671 -19.1683 TIMING: 43070000 CPU: 17112.2, 0.00894973/step Wall: 17112.2, 0.00894973/step, 17.2282 hours remaining, 3726.070312 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: 43070000 1957.8874 10283.8639 6836.1410 78.4299 -67972.2199 -548.6811 0.0000 0.0000 21977.3574 -27387.2214 310.5731 -49364.5788 -27225.6378 310.8875 -77.3142 -71.1258 311590.4262 2.9263 3.1731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43070000 PRESSURE: 43070500 42.5695 -181.738 181.803 -181.738 -130.66 -187.877 181.803 -187.877 -350.619 GPRESSURE: 43070500 2.6862 -123.277 76.0269 -73.4917 -136.198 -198.95 189.109 -297.425 -289.692 PRESSAVG: 43070500 27.0608 37.3223 -23.0227 37.3223 -40.6028 27.1748 -23.0227 27.1748 -22.5093 GPRESSAVG: 43070500 27.2563 36.2283 -23.9325 39.2883 -41.5022 28.2191 -23.7893 28.3972 -22.4821 TIMING: 43070500 CPU: 17116.6, 0.0089488/step Wall: 17116.6, 0.0089488/step, 17.2252 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43070500 1850.6388 10441.3897 6855.6734 86.6715 -67785.0917 -623.6931 0.0000 0.0000 21902.4171 -27271.9944 309.5141 -49174.4114 -27092.1029 309.8009 -146.2365 -141.0677 311742.6486 -12.0171 -12.2427 LDB: ============= START OF LOAD BALANCING ============== 17122.1 LDB: ============== END OF LOAD BALANCING =============== 17122.1 LDB: =============== DONE WITH MIGRATION ================ 17122.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17122.5 LDB: Largest compute 101 load 0.040584 is 13.5% of average load 0.299724 LDB: Average compute 0.011302 is 3.8% of average load 0.299724 LDB: TIME 17122.5 LOAD: AVG 0.299724 MAX 0.330118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17122.5 LOAD: AVG 0.299724 MAX 0.330118 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17122.5 LOAD: AVG 0.299724 MAX 0.316203 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17122.5 LDB: =============== DONE WITH MIGRATION ================ 17122.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43071000 -244.498 74.9239 352.132 74.9239 -507.88 -24.0347 352.132 -24.0347 -403.784 GPRESSURE: 43071000 -198.644 -88.8351 391.424 163.91 -497.086 -111.518 548.827 -22.7895 -436.731 PRESSAVG: 43071000 74.5201 17.3587 39.0934 17.3587 4.40123 -30.2254 39.0934 -30.2254 -32.9391 GPRESSAVG: 43071000 76.3946 16.9522 39.75 14.7094 4.96815 -28.1835 39.6345 -31.5784 -33.8015 TIMING: 43071000 CPU: 17121.1, 0.0088715/step Wall: 17121.1, 0.0088715/step, 17.0752 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43071000 1911.0875 10354.2766 6844.9821 85.3603 -67680.9613 -820.2233 0.0000 0.0000 22191.2208 -27114.2573 313.5953 -49305.4781 -26930.5098 310.5489 -385.3871 -377.4871 312951.7778 15.3274 15.8537 PRESSURE: 43071500 -207.372 30.2451 -245.577 30.2451 -165.931 254.495 -245.577 254.495 -412.574 GPRESSURE: 43071500 -63.1732 79.4039 -314.732 33.2976 -112.518 19.5325 -36.5595 226.602 -519.034 PRESSAVG: 43071500 54.8273 49.6867 22.0325 49.6867 -52.4287 -17.114 22.0325 -17.114 27.5163 GPRESSAVG: 43071500 54.5701 48.9446 21.3935 48.4714 -52.6853 -18.0778 21.7157 -16.4794 28.3057 TIMING: 43071500 CPU: 17125.5, 0.00894539/step Wall: 17125.5, 0.00894539/step, 17.2162 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43071500 1898.4897 10354.1341 6796.3066 82.3917 -67661.8127 -574.9947 0.0000 0.0000 21952.4400 -27153.0453 310.2210 -49105.4853 -26969.0152 311.8556 -261.9588 -231.5751 312286.8206 9.9716 10.0635 PRESSURE: 43072000 -294.527 -316.176 -119.292 -316.176 -658.421 194.646 -119.292 194.646 -203.841 GPRESSURE: 43072000 -280.734 -267.145 -306.575 -218.359 -664.954 265.015 59.196 144.347 -142.954 PRESSAVG: 43072000 24.7893 52.2491 59.525 52.2491 -37.001 8.99518 59.525 8.99518 8.64416 GPRESSAVG: 43072000 24.3083 51.5548 59.162 51.1276 -36.3982 9.3316 60.3178 7.99932 9.56559 TIMING: 43072000 CPU: 17130, 0.00893967/step Wall: 17130, 0.00893967/step, 17.2039 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43072000 1858.7921 10360.4089 6789.1313 65.9605 -67514.9379 -807.4526 0.0000 0.0000 21854.1337 -27393.9642 308.8318 -49248.0979 -27222.4561 310.1848 -385.5960 -362.8809 311675.8816 -1.1892 -0.8414 PRESSURE: 43072500 368.322 -49.8381 -301.481 -49.8381 -175.648 113.653 -301.481 113.653 -312.121 GPRESSURE: 43072500 334.288 -110.387 -469.462 36.7587 -271.595 -11.1223 -392.14 249.311 -189.68 PRESSAVG: 43072500 22.674 2.10157 14.6189 2.10157 42.7927 113.87 14.6189 113.87 3.94196 GPRESSAVG: 43072500 22.4217 4.58239 13.3906 1.67462 39.4546 113.261 14.2324 115.42 5.23481 TIMING: 43072500 CPU: 17134.5, 0.00895001/step Wall: 17134.5, 0.00895001/step, 17.2225 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43072500 1867.5903 10315.4525 6825.3675 81.9891 -67613.5865 -754.9103 0.0000 0.0000 21857.9231 -27420.1743 308.8853 -49278.0975 -27245.9071 309.7022 -39.8157 -42.3292 311622.4777 23.1362 22.3704 LDB: ============= START OF LOAD BALANCING ============== 17136.4 LDB: ============== END OF LOAD BALANCING =============== 17136.4 LDB: =============== DONE WITH MIGRATION ================ 17136.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17136.8 LDB: Largest compute 2604 load 0.039559 is 13.2% of average load 0.299712 LDB: Average compute 0.011325 is 3.8% of average load 0.299712 LDB: TIME 17136.8 LOAD: AVG 0.299712 MAX 0.322611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17136.8 LOAD: AVG 0.299712 MAX 0.322611 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17136.8 LOAD: AVG 0.299712 MAX 0.316296 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17136.8 LDB: =============== DONE WITH MIGRATION ================ 17136.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43073000 57.1623 -43.6205 -269.712 -43.6205 -12.5273 133.155 -269.712 133.155 -100.833 GPRESSURE: 43073000 107.556 -208.535 -258.574 15.1022 3.83889 25.1678 -315.83 174.663 -142.455 PRESSAVG: 43073000 71.474 37.9274 15.546 37.9274 -55.4785 54.192 15.546 54.192 0.937245 GPRESSAVG: 43073000 70.895 38.029 16.003 38.265 -57.3512 55.1378 15.9331 53.2366 -0.632089 TIMING: 43073000 CPU: 17139, 0.00894492/step Wall: 17139, 0.00894492/step, 17.2115 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43073000 1868.7398 10290.0259 6843.2078 87.1497 -68128.5016 -615.3793 0.0000 0.0000 22066.2081 -27588.5496 311.8287 -49654.7577 -27417.1756 310.0051 -18.7327 -10.3533 310391.2349 5.6443 4.3039 PRESSURE: 43073500 86.0673 79.403 -141.144 79.403 15.8686 221.175 -141.144 221.175 -81.0545 GPRESSURE: 43073500 48.5575 216.827 -152.061 55.2258 74.153 202.424 -5.67001 231.572 -51.8986 PRESSAVG: 43073500 29.1521 -22.8611 0.119638 -22.8611 -14.1309 102.621 0.119638 102.621 -17.0492 GPRESSAVG: 43073500 29.0811 -24.6307 1.91356 -23.3019 -14.7292 100.054 -0.225591 102.009 -17.5085 TIMING: 43073500 CPU: 17143.5, 0.00899097/step Wall: 17143.5, 0.00899097/step, 17.2989 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43073500 1865.8476 10410.6116 6840.1598 90.4657 -68001.6234 -527.5894 0.0000 0.0000 21911.5676 -27410.5605 309.6434 -49322.1281 -27240.3531 308.9371 6.9605 23.6040 311443.7781 -0.6760 -1.0522 PRESSURE: 43074000 546.179 37.551 -152.37 37.551 334.428 38.3157 -152.37 38.3157 154.955 GPRESSURE: 43074000 530.303 -48.8107 -127.377 -144.296 422.319 92.9756 -165.892 48.032 169.708 PRESSAVG: 43074000 -4.9142 -27.4992 28.2565 -27.4992 1.78822 89.1892 28.2565 89.1892 11.2389 GPRESSAVG: 43074000 -4.63495 -28.4903 27.0256 -26.765 2.37975 89.6655 29.3967 91.7198 12.6646 TIMING: 43074000 CPU: 17148, 0.00901796/step Wall: 17148, 0.00901796/step, 17.3495 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43074000 1908.3772 10404.3194 6864.7989 92.8695 -68075.2930 -284.1650 0.0000 0.0000 21910.1245 -27178.9684 309.6230 -49089.0929 -27020.5861 311.9478 345.1875 374.1096 309056.6289 2.7043 3.4698 LDB: ============= START OF LOAD BALANCING ============== 17150.8 LDB: ============== END OF LOAD BALANCING =============== 17150.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17150.8 LDB: ============= START OF LOAD BALANCING ============== 17151.2 LDB: Largest compute 2942 load 0.036011 is 12.0% of average load 0.300396 LDB: Average compute 0.011327 is 3.8% of average load 0.300396 LDB: TIME 17151.2 LOAD: AVG 0.300396 MAX 0.325839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17151.2 LOAD: AVG 0.300396 MAX 0.325839 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17151.2 LOAD: AVG 0.300396 MAX 0.31837 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17151.2 LDB: =============== DONE WITH MIGRATION ================ 17151.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43074500 184.468 -87.0696 34.2304 -87.0696 -358.177 50.7843 34.2304 50.7843 129.863 GPRESSURE: 43074500 38.2173 -275.699 2.06559 -143.659 -168.08 163.143 231.704 81.589 104.089 PRESSAVG: 43074500 39.352 16.8787 50.7576 16.8787 -67.7473 42.896 50.7576 42.896 19.5059 GPRESSAVG: 43074500 36.9876 15.5381 51.9192 19.171 -68.6316 42.9605 53.4122 41.8998 16.8789 TIMING: 43074500 CPU: 17152.5, 0.00906976/step Wall: 17152.5, 0.00906976/step, 17.448 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43074500 1847.0867 10321.6630 6863.3135 84.3632 -67638.6277 -618.6926 0.0000 0.0000 21842.9999 -27297.8941 308.6745 -49140.8939 -27140.2635 310.1231 -14.6152 -8.5912 311145.9768 -2.9631 -4.9217 WRITING COORDINATES TO DCD FILE AT STEP 43075000 WRITING COORDINATES TO RESTART FILE AT STEP 43075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43075000 363.333 -35.0997 24.2131 -35.0997 65.3468 -136.868 24.2131 -136.868 1127.79 GPRESSURE: 43075000 460.081 13.4212 -92.675 1.77644 -9.21818 -119.221 24.7531 -101.474 1144.5 PRESSAVG: 43075000 74.205 -23.3732 44.5662 -23.3732 -52.8091 37.6867 44.5662 37.6867 -34.6543 GPRESSAVG: 43075000 73.1924 -23.7866 46.513 -22.1246 -52.7393 38.5562 42.5386 35.3524 -33.1063 TIMING: 43075000 CPU: 17157, 0.00898688/step Wall: 17157, 0.00898688/step, 17.2873 hours remaining, 3726.070312 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: 43075000 1809.6539 10440.5936 6849.8663 86.5523 -68027.8999 -423.9101 0.0000 0.0000 21827.5455 -27437.5984 308.4561 -49265.1440 -27271.8897 309.8441 518.8228 531.7885 311087.6864 -4.4195 -4.2177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43075000 PRESSURE: 43075500 -328.499 101.938 294.954 101.938 -281.806 213.803 294.954 213.803 222.237 GPRESSURE: 43075500 -311.433 107.895 258.968 185.963 -215.717 163.529 92.4761 -11.6335 172.827 PRESSAVG: 43075500 79.9512 -34.8241 15.2535 -34.8241 -45.5697 -27.6856 15.2535 -27.6856 18.5037 GPRESSAVG: 43075500 79.5384 -34.1423 13.3926 -33.9814 -45.5076 -27.8078 17.6076 -26.2903 17.577 TIMING: 43075500 CPU: 17161.4, 0.0088719/step Wall: 17161.4, 0.00887189/step, 17.0648 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43075500 1872.1328 10341.3169 6875.5032 77.6932 -67899.1592 -706.3199 0.0000 0.0000 22063.9628 -27374.8702 311.7970 -49438.8330 -27203.2538 310.2297 -129.3561 -118.1076 309462.5952 17.6284 17.2026 LDB: ============= START OF LOAD BALANCING ============== 17165.2 LDB: ============== END OF LOAD BALANCING =============== 17165.2 LDB: =============== DONE WITH MIGRATION ================ 17165.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17165.5 LDB: Largest compute 100 load 0.037288 is 12.4% of average load 0.300118 LDB: Average compute 0.011355 is 3.8% of average load 0.300118 LDB: TIME 17165.5 LOAD: AVG 0.300118 MAX 0.322995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17165.5 LOAD: AVG 0.300118 MAX 0.322995 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17165.5 LOAD: AVG 0.300118 MAX 0.317708 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17165.5 LDB: =============== DONE WITH MIGRATION ================ 17165.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43076000 -302.189 102.897 129.412 102.897 480.92 -231.552 129.412 -231.552 230.513 GPRESSURE: 43076000 -116.1 240.26 43.1508 -18.9656 323.022 -261.941 271.04 -79.1448 296.095 PRESSAVG: 43076000 63.0552 46.218 -54.5201 46.218 -34.1748 -14.5563 -54.5201 -14.5563 -6.62287 GPRESSAVG: 43076000 64.8326 46.81 -54.8687 44.97 -35.3083 -15.9309 -52.7438 -14.3658 -7.74972 TIMING: 43076000 CPU: 17165.9, 0.00895014/step Wall: 17165.9, 0.00895014/step, 17.2141 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43076000 1850.5332 10258.8340 6894.7594 86.6246 -68164.3695 -404.8622 0.0000 0.0000 21907.9348 -27570.5458 309.5921 -49478.4807 -27399.4548 309.1287 136.4150 167.6724 311153.5947 7.4192 7.2582 PRESSURE: 43076500 543.237 147.004 -50.1943 147.004 -65.9975 -119.461 -50.1943 -119.461 179.737 GPRESSURE: 43076500 560.999 -88.0113 -12.5931 199.692 -4.9939 42.2524 115.475 -24.1613 136.689 PRESSAVG: 43076500 43.4476 46.1426 11.9323 46.1426 -26.243 9.469 11.9323 9.469 0.572225 GPRESSAVG: 43076500 43.3214 45.2379 12.577 45.8066 -25.2996 9.52792 12.2279 8.4845 0.787488 TIMING: 43076500 CPU: 17170.3, 0.00887722/step Wall: 17170.3, 0.00887722/step, 17.0726 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43076500 1912.4111 10268.5649 6832.5040 73.4196 -67929.1737 -446.4559 0.0000 0.0000 22005.5332 -27283.1968 310.9713 -49288.7300 -27116.3014 309.7393 218.9921 230.8982 310774.0577 5.9256 6.2697 PRESSURE: 43077000 66.7953 -44.9372 630.137 -44.9372 350.289 187.472 630.137 187.472 -126.256 GPRESSURE: 43077000 124.806 48.4025 598.815 -38.7181 307.298 164.422 377.146 108.416 -168.762 PRESSAVG: 43077000 12.7156 45.4079 4.86005 45.4079 -39.0957 -10.0508 4.86005 -10.0508 20.8162 GPRESSAVG: 43077000 11.8068 45.1329 3.94071 46.0588 -39.368 -9.28034 4.59278 -12.7381 21.5298 TIMING: 43077000 CPU: 17174.8, 0.00891193/step Wall: 17174.8, 0.00891193/step, 17.1381 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43077000 1858.0640 10262.2295 6830.6541 79.9379 -67867.2163 -515.1508 0.0000 0.0000 22116.6894 -27234.7922 312.5421 -49351.4816 -27058.5921 309.7409 96.9427 87.7810 310551.0201 -1.8546 -2.0105 LDB: ============= START OF LOAD BALANCING ============== 17179.4 LDB: ============== END OF LOAD BALANCING =============== 17179.4 LDB: =============== DONE WITH MIGRATION ================ 17179.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17179.8 LDB: Largest compute 2597 load 0.038704 is 12.9% of average load 0.300493 LDB: Average compute 0.011327 is 3.8% of average load 0.300493 LDB: TIME 17179.8 LOAD: AVG 0.300493 MAX 0.326579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17179.8 LOAD: AVG 0.300493 MAX 0.326579 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17179.8 LOAD: AVG 0.300493 MAX 0.318339 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17179.8 LDB: =============== DONE WITH MIGRATION ================ 17179.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43077500 262.667 -14.1197 117.696 -14.1197 -271.649 -28.0409 117.696 -28.0409 249.78 GPRESSURE: 43077500 218.618 140.014 384.083 101.298 -185.261 -93.2482 -122.157 103.582 190.489 PRESSAVG: 43077500 93.1356 11.7885 20.1547 11.7885 -41.115 52.8741 20.1547 52.8741 7.77337 GPRESSAVG: 43077500 92.8655 13.6405 22.3217 10.7751 -42.6945 51.9509 21.4406 54.7788 8.23126 TIMING: 43077500 CPU: 17179.3, 0.00891383/step Wall: 17179.3, 0.00891383/step, 17.1406 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43077500 1893.3108 10600.5668 6879.3301 102.0520 -67913.7048 -514.9613 0.0000 0.0000 22061.3928 -26892.0137 311.7607 -48953.4065 -26729.5354 310.4672 80.2662 74.6152 311281.4730 19.9313 19.4674 PRESSURE: 43078000 711.393 -212.783 -196.729 -212.783 -47.8982 -134.897 -196.729 -134.897 53.8404 GPRESSURE: 43078000 549.559 -216.475 -163.034 -127.876 46.99 -200.718 -83.0694 -195.148 135.916 PRESSAVG: 43078000 52.7097 -5.59796 -43.3508 -5.59796 -91.4246 -14.7562 -43.3508 -14.7562 11.7689 GPRESSAVG: 43078000 53.9373 -4.87573 -44.5071 -8.55143 -91.2825 -15.3389 -41.0994 -15.7271 12.7072 TIMING: 43078000 CPU: 17183.7, 0.00886584/step Wall: 17183.7, 0.00886584/step, 17.047 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43078000 1865.5668 10452.6206 6817.5504 95.4544 -67886.9769 -568.2806 0.0000 0.0000 21966.5652 -27257.5000 310.4206 -49224.0652 -27076.4610 311.6582 239.1117 244.1552 311201.2054 -8.9820 -8.2127 PRESSURE: 43078500 339.57 -311.17 165.353 -311.17 -92.3435 -214.947 165.353 -214.947 163.79 GPRESSURE: 43078500 342.738 -205.235 286.642 -186.142 50.6967 -102.975 242.029 -29.9116 63.2458 PRESSAVG: 43078500 16.677 -68.7302 -11.1239 -68.7302 -63.1585 9.70673 -11.1239 9.70673 -0.460561 GPRESSAVG: 43078500 15.7588 -67.8386 -13.6491 -67.6092 -64.5965 10.1433 -11.8044 12.5123 -0.552691 TIMING: 43078500 CPU: 17188.1, 0.00883721/step Wall: 17188.1, 0.00883721/step, 16.9908 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43078500 1839.4990 10386.8380 6834.5810 75.1069 -67917.3349 -405.6470 0.0000 0.0000 21805.9697 -27380.9874 308.1512 -49186.9571 -27208.5033 310.2323 137.0055 152.2269 312248.0538 -15.6474 -16.4635 LDB: ============= START OF LOAD BALANCING ============== 17193.6 LDB: ============== END OF LOAD BALANCING =============== 17193.6 LDB: =============== DONE WITH MIGRATION ================ 17193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17194 LDB: Largest compute 93 load 0.037058 is 12.3% of average load 0.300826 LDB: Average compute 0.011328 is 3.8% of average load 0.300826 LDB: TIME 17194 LOAD: AVG 0.300826 MAX 0.32455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17194 LOAD: AVG 0.300826 MAX 0.32455 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17194 LOAD: AVG 0.300826 MAX 0.318594 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17194 LDB: =============== DONE WITH MIGRATION ================ 17194 Info: useSync: 1 useProxySync: 0 PRESSURE: 43079000 -111.504 31.1757 -236.354 31.1757 -419.964 66.8714 -236.354 66.8714 -428.625 GPRESSURE: 43079000 -111.106 109.099 -293.501 33.1787 -392.927 162.791 -244.414 15.3645 -314.591 PRESSAVG: 43079000 -0.682344 -9.26887 35.2435 -9.26887 -24.3635 12.5687 35.2435 12.5687 15.11 GPRESSAVG: 43079000 -1.52918 -10.2127 34.9082 -10.376 -24.0503 12.4993 32.4082 12.9823 16.8345 TIMING: 43079000 CPU: 17192.6, 0.00891002/step Wall: 17192.6, 0.00891003/step, 17.1295 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43079000 1839.1541 10301.5373 6840.9336 100.7210 -68005.9451 -594.1961 0.0000 0.0000 21873.9789 -27643.8162 309.1122 -49517.7952 -27473.9100 309.2509 -320.0310 -272.8743 311662.2902 -3.3119 -2.9150 PRESSURE: 43079500 -226.068 -36.1049 -35.0261 -36.1049 182.48 -141.794 -35.0261 -141.794 -522.053 GPRESSURE: 43079500 -11.4075 -117.497 -115.854 -69.4109 11.4045 -192.932 -119.758 -326.418 -484.417 PRESSAVG: 43079500 35.287 -53.1398 43.6093 -53.1398 -29.8089 -14.608 43.6093 -14.608 -46.2601 GPRESSAVG: 43079500 34.5114 -51.6724 44.6247 -52.1946 -31.3432 -14.4316 43.8151 -12.8707 -45.4324 TIMING: 43079500 CPU: 17197, 0.00888999/step Wall: 17197, 0.00888999/step, 17.0898 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43079500 1829.5233 10274.6198 6858.8095 94.1424 -67922.5159 -578.9513 0.0000 0.0000 21709.3386 -27735.0336 306.7856 -49444.3722 -27560.8856 308.3572 -188.5469 -161.4734 312105.4518 -13.5940 -14.0881 WRITING COORDINATES TO DCD FILE AT STEP 43080000 WRITING COORDINATES TO RESTART FILE AT STEP 43080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43080000 -581.888 20.6095 25.9851 20.6095 -658.577 -119.989 25.9851 -119.989 -163.397 GPRESSURE: 43080000 -480.278 101.77 -249.374 11.0545 -644.581 -36.8258 76.1922 -177.219 -156.094 PRESSAVG: 43080000 14.3714 51.5017 -14.6248 51.5017 -26.6772 1.30567 -14.6248 1.30567 15.2746 GPRESSAVG: 43080000 15.6684 51.9905 -16.3885 51.1972 -27.7383 2.32057 -12.2775 0.156585 15.3358 TIMING: 43080000 CPU: 17201.5, 0.00892051/step Wall: 17201.5, 0.00892051/step, 17.1472 hours remaining, 3726.070312 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: 43080000 1905.9590 10417.7771 6814.0375 90.5746 -67693.8913 -725.4418 0.0000 0.0000 21768.4679 -27422.5170 307.6212 -49190.9849 -27245.3207 308.3481 -467.9541 -426.9843 311863.0996 0.9896 1.0886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43080000 PRESSURE: 43080500 382.914 159.99 -207.09 159.99 -100.324 109.609 -207.09 109.609 100.293 GPRESSURE: 43080500 370.092 349.894 -304.322 182.267 -24.5965 27.1355 -143.134 127.27 83.3841 PRESSAVG: 43080500 39.9743 -33.4366 -15.8105 -33.4366 -25.3466 15.6335 -15.8105 15.6335 -27.4701 GPRESSAVG: 43080500 40.5339 -31.8656 -15.7081 -32.3603 -25.675 15.467 -17.7777 15.2438 -26.4971 TIMING: 43080500 CPU: 17205.9, 0.00891243/step Wall: 17205.9, 0.00891243/step, 17.1304 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43080500 1845.2711 10311.0968 6870.7937 75.9208 -68010.5404 -456.8767 0.0000 0.0000 21834.7499 -27529.5849 308.5579 -49364.3347 -27359.6353 310.0056 127.6276 142.9598 312860.8353 -4.2808 -3.8794 LDB: ============= START OF LOAD BALANCING ============== 17207.9 LDB: ============== END OF LOAD BALANCING =============== 17207.9 LDB: =============== DONE WITH MIGRATION ================ 17207.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17208.2 LDB: Largest compute 2600 load 0.038088 is 12.7% of average load 0.298981 LDB: Average compute 0.011269 is 3.8% of average load 0.298981 LDB: TIME 17208.2 LOAD: AVG 0.298981 MAX 0.318443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17208.2 LOAD: AVG 0.298981 MAX 0.318443 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17208.2 LOAD: AVG 0.298981 MAX 0.316676 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17208.2 LDB: =============== DONE WITH MIGRATION ================ 17208.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43081000 232.95 -157.359 162.917 -157.359 -452.696 -408.371 162.917 -408.371 -92.4732 GPRESSURE: 43081000 224.951 -157.216 118.095 110.745 -520.098 -336.258 131.921 -356.448 7.26662 PRESSAVG: 43081000 -55.888 -1.72125 -42.0146 -1.72125 -14.7668 -9.61278 -42.0146 -9.61278 -7.92483 GPRESSAVG: 43081000 -56.489 -3.26036 -39.1633 -1.36385 -14.207 -11.5549 -43.7035 -9.53438 -7.41382 TIMING: 43081000 CPU: 17210.4, 0.0090064/step Wall: 17210.4, 0.0090064/step, 17.3098 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43081000 1886.2230 10226.9910 6881.3663 77.0155 -67819.0290 -557.2348 0.0000 0.0000 21930.1922 -27374.4757 309.9066 -49304.6679 -27212.0001 308.6879 -104.0729 -95.9603 313108.3431 -26.1932 -26.0366 PRESSURE: 43081500 -1228.35 177.42 -123.334 177.42 -170.14 70.8199 -123.334 70.8199 -198.434 GPRESSURE: 43081500 -1296.38 42.9684 -176.176 59.881 -174.56 74.2713 -153.724 100.982 -167.358 PRESSAVG: 43081500 5.21923 34.3822 -22.0129 34.3822 3.91729 -9.93397 -22.0129 -9.93397 9.51494 GPRESSAVG: 43081500 3.78073 35.1063 -24.0977 34.7865 3.92212 -8.74114 -20.2598 -8.07952 8.68789 TIMING: 43081500 CPU: 17214.9, 0.00899179/step Wall: 17214.9, 0.00899179/step, 17.2805 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43081500 1835.8536 10519.2233 6901.6057 89.7904 -67718.6985 -740.3986 0.0000 0.0000 21763.1432 -27349.4810 307.5460 -49112.6242 -27187.0584 310.0567 -532.3077 -546.0988 312819.6896 6.2172 5.4636 PRESSURE: 43082000 -190.736 31.204 -8.24507 31.204 -406.949 224.413 -8.24507 224.413 233.283 GPRESSURE: 43082000 -109.929 -149.49 1.04463 -159.76 -379.935 126.674 116.463 176.701 135.598 PRESSAVG: 43082000 60.8542 112.655 14.8582 112.655 -92.0327 31.6824 14.8582 31.6824 -1.46038 GPRESSAVG: 43082000 61.9089 112.973 13.7483 111.26 -91.718 30.0575 13.4474 29.808 -0.414365 TIMING: 43082000 CPU: 17219.4, 0.0090199/step Wall: 17219.4, 0.0090199/step, 17.3332 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43082000 1907.7061 10267.9645 6920.7499 96.3255 -67932.6930 -575.0244 0.0000 0.0000 21910.7578 -27404.2135 309.6320 -49314.9713 -27226.8106 309.4553 -121.4673 -118.0888 310512.5359 -10.8796 -10.0745 LDB: ============= START OF LOAD BALANCING ============== 17222.3 LDB: ============== END OF LOAD BALANCING =============== 17222.3 LDB: =============== DONE WITH MIGRATION ================ 17222.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17222.6 LDB: Largest compute 2513 load 0.035410 is 11.8% of average load 0.299442 LDB: Average compute 0.011324 is 3.8% of average load 0.299442 LDB: TIME 17222.7 LOAD: AVG 0.299442 MAX 0.329234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17222.7 LOAD: AVG 0.299442 MAX 0.329234 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17222.7 LOAD: AVG 0.299442 MAX 0.316943 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17222.7 LDB: =============== DONE WITH MIGRATION ================ 17222.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43082500 -184.831 6.85962 258.929 6.85962 132.147 311.787 258.929 311.787 -534.894 GPRESSURE: 43082500 -70.771 -156.819 202.928 -36.7353 10.8586 284.19 463.061 118.999 -479.362 PRESSAVG: 43082500 -4.03552 80.3005 1.89279 80.3005 -44.6254 9.15013 1.89279 9.15013 13.5494 GPRESSAVG: 43082500 -4.23349 79.0372 2.44257 79.3189 -43.4574 9.76276 2.40317 10.9342 11.7708 TIMING: 43082500 CPU: 17223.9, 0.00896454/step Wall: 17223.9, 0.00896454/step, 17.2256 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43082500 1847.3581 10478.1911 6865.3681 77.0463 -67815.1094 -595.3670 0.0000 0.0000 21941.1172 -27201.3956 310.0610 -49142.5128 -27027.6518 309.4157 -195.8595 -179.7580 311947.0255 -11.7038 -11.9733 PRESSURE: 43083000 -647.375 -167.801 246.867 -167.801 33.6789 -47.8509 246.867 -47.8509 -463.875 GPRESSURE: 43083000 -714.009 -86.3736 -9.73402 -204.969 153.215 -25.843 172.363 23.4392 -412.777 PRESSAVG: 43083000 -13.728 18.0068 19.8409 18.0068 39.5877 -11.913 19.8409 -11.913 17.8607 GPRESSAVG: 43083000 -14.0574 18.184 18.2142 17.8218 39.1228 -12.8339 20.2062 -11.1654 17.6669 TIMING: 43083000 CPU: 17228.4, 0.00892675/step Wall: 17228.4, 0.00892675/step, 17.1518 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43083000 1864.6777 10380.3814 6802.0589 86.0015 -67654.0160 -687.9596 0.0000 0.0000 21844.0658 -27364.7902 308.6895 -49208.8560 -27196.3899 309.3297 -359.1903 -324.5235 311939.7570 14.5735 14.2441 PRESSURE: 43083500 156.785 160.407 -67.9077 160.407 313.108 -103.027 -67.9077 -103.027 -74.5973 GPRESSURE: 43083500 280.233 193.841 24.274 193.44 224.574 -159.55 -220.923 -227.905 -151.464 PRESSAVG: 43083500 -71.7469 -29.8853 16.5436 -29.8853 -9.59872 -7.87021 16.5436 -7.87021 -24.2448 GPRESSAVG: 43083500 -69.4337 -29.201 17.2807 -29.6882 -9.94042 -5.52601 15.2066 -10.8846 -23.1888 TIMING: 43083500 CPU: 17232.9, 0.00896618/step Wall: 17232.9, 0.00896619/step, 17.2263 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43083500 1824.1860 10291.5222 6864.3839 82.4939 -67919.6468 -520.1753 0.0000 0.0000 21769.9210 -27607.3151 307.6417 -49377.2361 -27438.4447 307.8908 131.7654 117.7810 310746.8617 -35.1968 -34.1877 LDB: ============= START OF LOAD BALANCING ============== 17236.6 LDB: ============== END OF LOAD BALANCING =============== 17236.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17236.6 LDB: ============= START OF LOAD BALANCING ============== 17237 LDB: Largest compute 98 load 0.038731 is 12.9% of average load 0.300626 LDB: Average compute 0.011371 is 3.8% of average load 0.300626 LDB: TIME 17237 LOAD: AVG 0.300626 MAX 0.329242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17237 LOAD: AVG 0.300626 MAX 0.329242 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17237 LOAD: AVG 0.300626 MAX 0.318262 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17237 LDB: =============== DONE WITH MIGRATION ================ 17237 Info: useSync: 1 useProxySync: 0 PRESSURE: 43084000 -792.715 276.483 231.564 276.483 -925.892 290.171 231.564 290.171 -968.537 GPRESSURE: 43084000 -818.705 208.304 264.915 332.513 -825.526 267.131 29.863 275.713 -965.298 PRESSAVG: 43084000 32.9301 42.6916 -50.507 42.6916 40.0617 -10.3792 -50.507 -10.3792 -0.34767 GPRESSAVG: 43084000 30.2265 42.2367 -49.7057 42.6323 40.5314 -10.3977 -49.636 -8.53864 -0.64372 TIMING: 43084000 CPU: 17237.3, 0.00895181/step Wall: 17237.3, 0.00895181/step, 17.1974 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43084000 1884.8859 10348.2359 6914.4209 86.9989 -67695.8151 -808.4973 0.0000 0.0000 21815.7772 -27453.9935 308.2898 -49269.7708 -27293.3825 308.9754 -895.7150 -869.8432 311481.3575 24.2147 23.3714 PRESSURE: 43084500 853.242 -110.516 -176.954 -110.516 136.735 201.105 -176.954 201.105 574.849 GPRESSURE: 43084500 584.29 -34.8603 -336.289 28.61 324.638 249.515 -169.354 61.2563 706.447 PRESSAVG: 43084500 46.1429 25.5185 0.960208 25.5185 -36.3365 -2.1358 0.960208 -2.1358 -9.455 GPRESSAVG: 43084500 46.5839 25.8661 0.289357 24.6761 -37.5332 -2.78938 3.70973 -2.07215 -8.7188 TIMING: 43084500 CPU: 17241.8, 0.00890049/step Wall: 17241.8, 0.00890049/step, 17.0976 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43084500 1900.0362 10268.0057 6912.3453 86.8982 -68181.9235 -245.1516 0.0000 0.0000 22086.2491 -27173.5406 312.1119 -49259.7897 -26995.1935 310.1318 521.6086 538.4583 310611.8259 0.1171 0.1107 WRITING COORDINATES TO DCD FILE AT STEP 43085000 WRITING COORDINATES TO RESTART FILE AT STEP 43085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43085000 -276.154 48.4374 298.903 48.4374 -111.361 -439.71 298.903 -439.71 -55.1967 GPRESSURE: 43085000 -141.049 -16.7321 372.121 -227.017 -217.254 -427.443 286.329 -404.986 -58.5411 PRESSAVG: 43085000 -117.06 1.4991 -14.6202 1.4991 48.822 10.7325 -14.6202 10.7325 16.2307 GPRESSAVG: 43085000 -117.708 -0.331838 -16.7176 1.38469 48.1906 11.9551 -17.0058 10.1617 14.6256 TIMING: 43085000 CPU: 17246.3, 0.00894201/step Wall: 17246.3, 0.00894201/step, 17.1761 hours remaining, 3726.070312 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: 43085000 1888.2968 10392.6030 6957.5800 79.3970 -67774.8996 -603.5780 0.0000 0.0000 21964.6548 -27095.9459 310.3936 -49060.6007 -26918.3077 310.3114 -147.5706 -138.9481 311668.2831 -17.3357 -18.2973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43085000 LDB: ============= START OF LOAD BALANCING ============== 17250.9 LDB: ============== END OF LOAD BALANCING =============== 17250.9 LDB: =============== DONE WITH MIGRATION ================ 17250.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17251.3 LDB: Largest compute 2600 load 0.037262 is 12.4% of average load 0.300168 LDB: Average compute 0.011331 is 3.8% of average load 0.300168 LDB: TIME 17251.3 LOAD: AVG 0.300168 MAX 0.321551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17251.3 LOAD: AVG 0.300168 MAX 0.321551 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17251.3 LOAD: AVG 0.300168 MAX 0.317475 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17251.3 LDB: =============== DONE WITH MIGRATION ================ 17251.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43085500 281.499 -107.225 -314.991 -107.225 209.437 -6.71117 -314.991 -6.71117 91.0753 GPRESSURE: 43085500 444.617 -77.4748 -402.688 -455.776 128.042 6.07065 -167.581 126.494 122.045 PRESSAVG: 43085500 46.1511 -11.6636 34.1536 -11.6636 -21.8143 -4.06871 34.1536 -4.06871 4.96816 GPRESSAVG: 43085500 45.5481 -9.90562 36.133 -12.819 -20.2744 -6.1451 33.645 -5.41682 4.10953 TIMING: 43085500 CPU: 17250.7, 0.00892802/step Wall: 17250.7, 0.00892801/step, 17.148 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43085500 1846.5847 10317.5465 6892.3825 93.9640 -67909.7387 -350.8276 0.0000 0.0000 21912.9267 -27197.1619 309.6626 -49110.0886 -27016.6811 309.9040 194.0040 231.5682 311889.5927 9.7683 9.7944 PRESSURE: 43086000 711.497 74.1774 111.857 74.1774 343.751 190.112 111.857 190.112 -264.98 GPRESSURE: 43086000 798.451 83.3247 -130.761 139.087 244.416 130.302 -42.3674 419.907 -317.788 PRESSAVG: 43086000 10.5724 2.48688 -21.2124 2.48688 -70.5165 -11.0846 -21.2124 -11.0846 -20.3791 GPRESSAVG: 43086000 10.5989 0.408055 -22.485 2.45874 -72.6198 -10.6022 -19.3883 -10.4279 -18.7342 TIMING: 43086000 CPU: 17255.2, 0.00889309/step Wall: 17255.2, 0.00889309/step, 17.0797 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43086000 1906.7922 10344.7943 6916.3921 85.5411 -67943.3299 -440.4909 0.0000 0.0000 21884.2284 -27246.0727 309.2571 -49130.3011 -27081.8332 309.6477 263.4228 241.6929 310546.1934 -26.7744 -26.9184 PRESSURE: 43086500 57.3879 84.0442 -291.414 84.0442 -590.173 -209.579 -291.414 -209.579 286.149 GPRESSURE: 43086500 156.174 15.4029 -256.994 -66.0767 -543.334 -156.977 -224.067 -110.885 232.461 PRESSAVG: 43086500 32.3299 7.29756 -35.3633 7.29756 -52.1766 -4.07724 -35.3633 -4.07724 -8.90303 GPRESSAVG: 43086500 33.2751 7.8257 -35.7815 6.65417 -50.5848 -6.11449 -35.478 -5.62269 -9.82332 TIMING: 43086500 CPU: 17259.7, 0.00897764/step Wall: 17259.7, 0.00897764/step, 17.2408 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43086500 1903.2384 10368.5081 6888.3553 81.1969 -67813.2200 -609.5290 0.0000 0.0000 22034.5823 -27146.8679 311.3818 -49181.4502 -26976.6541 310.1136 -82.2122 -51.5661 310146.5197 -9.5832 -9.0443 LDB: ============= START OF LOAD BALANCING ============== 17265.2 LDB: ============== END OF LOAD BALANCING =============== 17265.2 LDB: =============== DONE WITH MIGRATION ================ 17265.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17265.5 LDB: Largest compute 136 load 0.036022 is 12.0% of average load 0.300727 LDB: Average compute 0.011325 is 3.8% of average load 0.300727 LDB: TIME 17265.5 LOAD: AVG 0.300727 MAX 0.330144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17265.5 LOAD: AVG 0.300727 MAX 0.330144 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17265.5 LOAD: AVG 0.300727 MAX 0.318504 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17265.5 LDB: =============== DONE WITH MIGRATION ================ 17265.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43087000 -151.783 -48.4578 -233.621 -48.4578 -169.163 333.803 -233.621 333.803 -587.606 GPRESSURE: 43087000 4.914 -75.02 -226.702 -78.4597 -135.909 201.768 -54.7336 258.319 -752.508 PRESSAVG: 43087000 143.894 -17.5227 26.0294 -17.5227 -97.4714 34.8293 26.0294 34.8293 -9.70675 GPRESSAVG: 43087000 143.327 -18.1462 25.6012 -16.9781 -97.7748 33.7949 26.393 33.6504 -9.85875 TIMING: 43087000 CPU: 17264.1, 0.00888844/step Wall: 17264.1, 0.00888844/step, 17.0683 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43087000 1992.5938 10234.9890 6921.9404 83.9207 -67257.1451 -874.8071 0.0000 0.0000 21825.4268 -27073.0815 308.4261 -48898.5083 -26909.9013 310.0024 -302.8506 -294.5010 312528.3786 12.2385 11.8978 PRESSURE: 43087500 -539.965 -390.526 -29.6559 -390.526 -1145.3 -103.23 -29.6559 -103.23 -500.174 GPRESSURE: 43087500 -415.5 -194.147 62.3847 -136.945 -1083.25 -6.78679 29.0466 -75.4258 -580.993 PRESSAVG: 43087500 99.3854 1.9565 1.90269 1.9565 -100.622 -41.3463 1.90269 -41.3463 -20.8841 GPRESSAVG: 43087500 101.482 1.24646 3.63047 1.57378 -100.48 -41.7353 1.40203 -40.5684 -20.5594 TIMING: 43087500 CPU: 17268.5, 0.00883438/step Wall: 17268.5, 0.00883438/step, 16.9632 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43087500 1925.0882 10259.9026 6865.2071 78.3595 -67503.9108 -769.4034 0.0000 0.0000 21740.3126 -27404.4443 307.2233 -49144.7569 -27229.2836 310.5070 -728.4800 -693.2466 312260.3106 -7.3735 -6.5190 PRESSURE: 43088000 106.053 106.205 57.1099 106.205 -42.505 -165.171 57.1099 -165.171 611.459 GPRESSURE: 43088000 65.8519 -32.1915 105.963 92.833 58.1627 -185.811 146.902 -293.977 591.255 PRESSAVG: 43088000 72.2588 57.4214 -9.24223 57.4214 -40.9446 -40.0451 -9.24223 -40.0451 -12.9973 GPRESSAVG: 43088000 70.0388 58.7272 -12.5951 56.2903 -41.3732 -38.1358 -8.95632 -38.2431 -13.0226 TIMING: 43088000 CPU: 17272.9, 0.00879064/step Wall: 17272.9, 0.00879064/step, 16.878 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43088000 1911.5332 10285.0041 6917.7317 98.8081 -67755.7191 -472.1762 0.0000 0.0000 22089.7041 -26925.1143 312.1608 -49014.8183 -26750.7771 311.2924 225.0022 238.4233 312446.4672 6.1056 5.2144 PRESSURE: 43088500 -254.401 20.1559 -152.982 20.1559 -346.385 -45.2564 -152.982 -45.2564 -458.343 GPRESSURE: 43088500 -82.4711 -100.878 -109.399 -47.9675 -221.18 39.8825 -62.9567 -64.0443 -645.793 PRESSAVG: 43088500 52.4866 2.6056 -33.5833 2.6056 -65.3674 -16.3648 -33.5833 -16.3648 -10.1983 GPRESSAVG: 43088500 54.1419 1.01393 -32.2531 1.63368 -66.5936 -16.9223 -33.3495 -16.4482 -8.92487 TIMING: 43088500 CPU: 17277.3, 0.00882671/step Wall: 17277.3, 0.00882671/step, 16.9461 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43088500 1884.1050 10434.4845 6837.0291 69.1277 -67901.3776 -591.1603 0.0000 0.0000 22051.0942 -27216.6973 311.6151 -49267.7916 -27042.1467 311.2118 -353.0431 -316.4812 312295.9020 -7.6930 -7.1255 LDB: ============= START OF LOAD BALANCING ============== 17279.3 LDB: ============== END OF LOAD BALANCING =============== 17279.3 LDB: =============== DONE WITH MIGRATION ================ 17279.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17279.6 LDB: Largest compute 137 load 0.037382 is 12.5% of average load 0.298715 LDB: Average compute 0.011300 is 3.8% of average load 0.298715 LDB: TIME 17279.6 LOAD: AVG 0.298715 MAX 0.323153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17279.6 LOAD: AVG 0.298715 MAX 0.323153 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17279.6 LOAD: AVG 0.298715 MAX 0.316517 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17279.6 LDB: =============== DONE WITH MIGRATION ================ 17279.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43089000 168.338 -15.9768 61.4139 -15.9768 247.159 171.791 61.4139 171.791 309.111 GPRESSURE: 43089000 199.99 208.42 -124.627 -183.164 218.44 116.973 43.7625 250.813 328.173 PRESSAVG: 43089000 -12.7813 14.8221 -25.0023 14.8221 -8.78202 -98.6361 -25.0023 -98.6361 -2.73583 GPRESSAVG: 43089000 -13.3324 14.6731 -25.1183 17.0821 -7.04208 -99.2205 -24.6983 -100.063 -3.41171 TIMING: 43089000 CPU: 17281.8, 0.00888656/step Wall: 17281.8, 0.00888656/step, 17.0597 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43089000 1815.6820 10242.4772 6875.0506 85.5332 -67743.2864 -388.5303 0.0000 0.0000 21988.5959 -27124.4779 310.7320 -49113.0738 -26947.3343 310.4342 241.5361 248.8675 312804.8571 -8.0997 -7.9287 PRESSURE: 43089500 -676.233 -104.721 216.532 -104.721 -521.985 -176.454 216.532 -176.454 86.8649 GPRESSURE: 43089500 -625.364 -82.5615 192.923 -13.0186 -316.872 -192.701 43.5272 -303.891 -84.4785 PRESSAVG: 43089500 13.9424 30.2023 33.2915 30.2023 35.829 45.6219 33.2915 45.6219 -19.4484 GPRESSAVG: 43089500 12.7228 28.7309 32.6231 31.5164 35.3389 45.199 36.4417 44.8304 -18.6814 TIMING: 43089500 CPU: 17286.2, 0.00887166/step Wall: 17286.2, 0.00887166/step, 17.0299 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43089500 1887.8010 10338.9324 6804.0698 93.4617 -67780.9289 -484.7344 0.0000 0.0000 21844.4974 -27296.9010 308.6956 -49141.3984 -27133.7264 310.1361 -370.4512 -342.2379 312125.8608 10.1077 9.7934 WRITING COORDINATES TO DCD FILE AT STEP 43090000 WRITING COORDINATES TO RESTART FILE AT STEP 43090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43090000 -66.7239 84.612 -239.027 84.612 234.245 334.886 -239.027 334.886 -111.125 GPRESSURE: 43090000 26.9607 130.719 -315.183 70.1008 276.441 254.243 27.8565 222.615 -182.012 PRESSAVG: 43090000 -45.434 21.9216 6.44453 21.9216 8.44039 37.2377 6.44453 37.2377 3.93366 GPRESSAVG: 43090000 -47.2213 23.0559 5.78581 23.1699 7.59638 38.3338 6.58574 37.4697 5.14253 TIMING: 43090000 CPU: 17290.7, 0.00890571/step Wall: 17290.7, 0.00890571/step, 17.094 hours remaining, 3726.070312 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: 43090000 1888.7514 10379.5994 6813.3315 82.9636 -67483.3632 -778.1663 0.0000 0.0000 21805.9575 -27290.9262 308.1510 -49096.8837 -27123.2314 309.5387 18.7986 40.4633 312489.3622 -11.0200 -11.4941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43090000 LDB: ============= START OF LOAD BALANCING ============== 17293.5 LDB: ============== END OF LOAD BALANCING =============== 17293.5 LDB: =============== DONE WITH MIGRATION ================ 17293.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17293.9 LDB: Largest compute 98 load 0.038450 is 12.8% of average load 0.300818 LDB: Average compute 0.011342 is 3.8% of average load 0.300818 LDB: TIME 17293.9 LOAD: AVG 0.300818 MAX 0.329314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17293.9 LOAD: AVG 0.300818 MAX 0.329314 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17293.9 LOAD: AVG 0.300818 MAX 0.31791 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17293.9 LDB: =============== DONE WITH MIGRATION ================ 17293.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43090500 -218.109 -29.7531 629.374 -29.7531 -142.228 84.1315 629.374 84.1315 -113.018 GPRESSURE: 43090500 -212.927 133.621 480.927 -85.0513 -138.687 97.8416 559.088 -81.7011 -141.603 PRESSAVG: 43090500 -96.9499 55.1817 28.1923 55.1817 4.60665 4.94874 28.1923 4.94874 -3.57357 GPRESSAVG: 43090500 -97.9095 54.6911 26.9054 57.2947 2.83051 4.76275 28.2381 4.20342 -3.83495 TIMING: 43090500 CPU: 17295.1, 0.00886379/step Wall: 17295.1, 0.00886379/step, 17.0123 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43090500 1880.4631 10479.8703 6817.8315 71.3580 -67736.8216 -528.0713 0.0000 0.0000 21786.8513 -27228.5187 307.8810 -49015.3700 -27062.0252 309.5007 -157.7853 -164.4056 312433.1965 -31.9723 -32.9713 PRESSURE: 43091000 -317.99 96.0193 292.568 96.0193 -386.396 58.599 292.568 58.599 -749.223 GPRESSURE: 43091000 -641.313 -29.6906 220.973 38.7814 -131.354 36.7423 74.5067 67.2483 -641.545 PRESSAVG: 43091000 -17.4113 86.2692 49.4241 86.2692 11.905 42.388 49.4241 42.388 -2.78848 GPRESSAVG: 43091000 -20.2543 84.5765 49.0236 86.9026 11.4076 42.263 48.454 43.8214 -3.95824 TIMING: 43091000 CPU: 17299.5, 0.00887034/step Wall: 17299.5, 0.00887034/step, 17.0237 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43091000 1916.1122 10269.2647 6870.5526 75.5428 -67486.1424 -737.2280 0.0000 0.0000 21965.2209 -27126.6771 310.4016 -49091.8980 -26958.3125 309.3267 -484.5364 -471.4040 312005.1763 -2.7649 -4.2683 PRESSURE: 43091500 -107.447 -37.1098 -121.34 -37.1098 -256.895 217.121 -121.34 217.121 -100.981 GPRESSURE: 43091500 -36.6556 15.8402 -117.09 89.125 -252.473 337.849 -90.2773 411.917 -109.861 PRESSAVG: 43091500 -48.5091 45.9193 72.3488 45.9193 26.6476 -5.65818 72.3488 -5.65818 -16.1132 GPRESSAVG: 43091500 -48.1026 45.631 72.3923 45.9183 26.5981 -5.89355 71.4446 -4.26519 -14.7699 TIMING: 43091500 CPU: 17304, 0.00891462/step Wall: 17304, 0.00891462/step, 17.1074 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43091500 1827.3584 10349.3394 6814.2065 79.8451 -67597.4050 -671.2168 0.0000 0.0000 21859.5373 -27338.3352 308.9082 -49197.8724 -27170.7919 309.3172 -155.1078 -132.9966 311666.4061 -12.6582 -12.0915 LDB: ============= START OF LOAD BALANCING ============== 17307.7 LDB: ============== END OF LOAD BALANCING =============== 17307.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17307.7 LDB: ============= START OF LOAD BALANCING ============== 17308.1 LDB: Largest compute 118 load 0.034940 is 11.6% of average load 0.301007 LDB: Average compute 0.011372 is 3.8% of average load 0.301007 LDB: TIME 17308.1 LOAD: AVG 0.301007 MAX 0.327015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17308.1 LOAD: AVG 0.301007 MAX 0.327015 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17308.1 LOAD: AVG 0.301007 MAX 0.318407 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17308.1 LDB: =============== DONE WITH MIGRATION ================ 17308.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43092000 -38.712 118.959 258.617 118.959 -664.101 -204.512 258.617 -204.512 -486.967 GPRESSURE: 43092000 45.1636 161.702 238.157 -113.12 -577.5 -237.914 436.732 -59.5496 -638.243 PRESSAVG: 43092000 -8.23528 28.4906 -3.96679 28.4906 43.4602 67.2138 -3.96679 67.2138 -9.18968 GPRESSAVG: 43092000 -7.50123 30.3701 -4.80668 26.4419 44.1871 68.164 -4.66476 67.3143 -10.2902 TIMING: 43092000 CPU: 17308.5, 0.0089302/step Wall: 17308.5, 0.0089302/step, 17.1361 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43092000 1841.6527 10513.5761 6889.1870 91.0783 -67636.5743 -725.7853 0.0000 0.0000 21836.1084 -27190.7572 308.5771 -49026.8655 -27025.6147 309.5147 -396.5932 -390.1932 311295.8937 8.6784 8.7985 PRESSURE: 43092500 42.4001 -196.152 6.5624 -196.152 232.465 357.223 6.5624 357.223 -491.748 GPRESSURE: 43092500 65.7815 -54.9855 48.4061 -275.218 166.229 240.78 73.9651 393.368 -420.023 PRESSAVG: 43092500 4.71149 -15.3733 24.1469 -15.3733 22.5455 55.5619 24.1469 55.5619 13.912 GPRESSAVG: 43092500 6.13715 -16.3768 22.8425 -13.5812 21.8072 55.3287 25.3255 55.8341 14.2224 TIMING: 43092500 CPU: 17312.9, 0.00885896/step Wall: 17312.9, 0.00885896/step, 16.9981 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43092500 1869.0339 10443.3135 6855.9224 97.2163 -67868.7038 -615.5371 0.0000 0.0000 21930.5371 -27288.2177 309.9115 -49218.7549 -27121.0441 309.0848 -72.2943 -62.6710 310966.2229 13.7230 14.0556 PRESSURE: 43093000 41.1837 -211.932 -99.7831 -211.932 -566.516 -93.6324 -99.7831 -93.6324 -440.526 GPRESSURE: 43093000 16.8121 -72.3655 12.126 -19.7102 -429.617 -99.0123 140.865 -186.641 -387.367 PRESSAVG: 43093000 6.92188 -6.49635 23.8317 -6.49635 36.5899 0.14488 23.8317 0.14488 21.9392 GPRESSAVG: 43093000 4.8791 -6.08651 23.0738 -5.17004 38.4639 0.10298 27.4787 1.62467 22.8509 TIMING: 43093000 CPU: 17317.3, 0.00891298/step Wall: 17317.3, 0.00891298/step, 17.1005 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43093000 1845.0374 10366.0588 6838.8277 73.2483 -67744.3987 -555.0355 0.0000 0.0000 22010.5177 -27165.7442 311.0417 -49176.2620 -26995.8939 309.3989 -321.9526 -266.7238 311429.7382 21.8170 22.0646 LDB: ============= START OF LOAD BALANCING ============== 17322 LDB: ============== END OF LOAD BALANCING =============== 17322 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17322 LDB: ============= START OF LOAD BALANCING ============== 17322.3 LDB: Largest compute 104 load 0.037156 is 12.4% of average load 0.300219 LDB: Average compute 0.011328 is 3.8% of average load 0.300219 LDB: TIME 17322.3 LOAD: AVG 0.300219 MAX 0.321595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17322.3 LOAD: AVG 0.300219 MAX 0.321595 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17322.3 LOAD: AVG 0.300219 MAX 0.317123 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17322.3 LDB: =============== DONE WITH MIGRATION ================ 17322.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43093500 5.19824 -28.6095 -260.171 -28.6095 -654.696 -287.637 -260.171 -287.637 -149.451 GPRESSURE: 43093500 -217.091 -12.3621 -214.376 -132.57 -466.094 -447.944 -247.686 -245.48 -79.4501 PRESSAVG: 43093500 20.533 4.93329 10.2505 4.93329 -31.4088 60.9531 10.2505 60.9531 33.6252 GPRESSAVG: 43093500 20.8263 4.66469 11.252 2.09801 -32.5323 60.9035 7.28245 60.4955 33.4379 TIMING: 43093500 CPU: 17321.8, 0.00891096/step Wall: 17321.8, 0.00891096/step, 17.0954 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43093500 1828.1052 10370.1396 6854.1625 71.8014 -67744.1114 -656.7988 0.0000 0.0000 22166.3648 -27110.3368 313.2441 -49276.7016 -26940.9023 311.4364 -266.3161 -254.2116 310847.6620 7.5831 7.2440 PRESSURE: 43094000 804.97 -200.824 10.0443 -200.824 -415.999 217.935 10.0443 217.935 -1003.18 GPRESSURE: 43094000 724.483 -274.919 -145.906 -115.431 -360.864 155.702 77.1676 316.329 -872.749 PRESSAVG: 43094000 17.8495 21.702 25.5856 21.702 23.9403 39.8969 25.5856 39.8969 13.9543 GPRESSAVG: 43094000 18.7684 22.954 25.7142 21.992 24.0083 39.9194 26.0492 38.5545 14.5872 TIMING: 43094000 CPU: 17326.3, 0.0089171/step Wall: 17326.3, 0.0089171/step, 17.106 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43094000 1920.5034 10415.9212 6870.7027 93.6548 -67871.9484 -596.0575 0.0000 0.0000 21957.7731 -27209.4506 310.2964 -49167.2238 -27034.4564 311.3035 -204.7360 -169.7099 311281.0033 18.5814 19.1213 PRESSURE: 43094500 -569.765 54.7346 149.437 54.7346 272.244 -153.656 149.437 -153.656 604.296 GPRESSURE: 43094500 -363.79 -68.9507 380.058 -25.0167 282.871 -113.021 -19.9697 -415.061 470.936 PRESSAVG: 43094500 -66.7162 74.1248 -26.0778 74.1248 72.1326 50.4086 -26.0778 50.4086 30.118 GPRESSAVG: 43094500 -64.8021 74.8726 -28.0696 74.3135 72.2682 48.9518 -28.2792 49.6486 30.2264 TIMING: 43094500 CPU: 17330.7, 0.00891757/step Wall: 17330.7, 0.00891757/step, 17.1056 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43094500 1876.6086 10241.8824 6859.7852 82.5365 -67778.7703 -595.3344 0.0000 0.0000 22180.9973 -27132.2946 313.4509 -49313.2919 -26962.1221 310.7213 102.2584 130.0060 311065.3490 11.8448 12.5642 LDB: ============= START OF LOAD BALANCING ============== 17336.2 LDB: ============== END OF LOAD BALANCING =============== 17336.2 LDB: =============== DONE WITH MIGRATION ================ 17336.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17336.6 LDB: Largest compute 2501 load 0.036921 is 12.3% of average load 0.300337 LDB: Average compute 0.011301 is 3.8% of average load 0.300337 LDB: TIME 17336.6 LOAD: AVG 0.300337 MAX 0.31931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17336.6 LOAD: AVG 0.300337 MAX 0.31931 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17336.6 LOAD: AVG 0.300337 MAX 0.318294 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17336.6 LDB: =============== DONE WITH MIGRATION ================ 17336.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43095000 WRITING COORDINATES TO RESTART FILE AT STEP 43095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43095000 541.387 -115.549 -161.136 -115.549 -617.069 145.249 -161.136 145.249 -359 GPRESSURE: 43095000 348.887 -39.1415 -174.485 -87.4006 -524.159 270.431 -45.3251 49.7652 -258.972 PRESSAVG: 43095000 -29.2761 -2.27171 52.6761 -2.27171 35.1366 -3.45542 52.6761 -3.45542 41.1886 GPRESSAVG: 43095000 -29.7221 -2.93142 53.5098 -0.818851 34.9056 -3.91258 52.6419 -6.23612 40.9806 TIMING: 43095000 CPU: 17335.2, 0.00893071/step Wall: 17335.2, 0.00893071/step, 17.1296 hours remaining, 3726.070312 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: 43095000 1895.5093 10265.3201 6803.4227 93.3859 -67539.5439 -710.9110 0.0000 0.0000 21901.1651 -27291.6517 309.4964 -49192.8168 -27124.2897 309.8510 -144.8941 -144.7482 312177.8795 15.6830 15.3880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43095000 PRESSURE: 43095500 215.311 267.949 42.7608 267.949 126.068 -380.951 42.7608 -380.951 46.783 GPRESSURE: 43095500 205.765 153.721 38.493 221.995 206.99 -316.433 74.2084 -369.771 -43.3897 PRESSAVG: 43095500 -15.3463 57.8479 -7.59242 57.8479 70.0097 23.4925 -7.59242 23.4925 4.53348 GPRESSAVG: 43095500 -14.8102 58.0266 -8.30858 58.8052 70.0864 25.0132 -7.02417 24.3481 3.9556 TIMING: 43095500 CPU: 17339.7, 0.00894883/step Wall: 17339.7, 0.00894883/step, 17.1631 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43095500 1895.1262 10468.7697 6866.1136 79.7821 -67944.4912 -541.0249 0.0000 0.0000 21899.3451 -27276.3794 309.4707 -49175.7245 -27109.2014 310.5034 129.3872 123.1218 311890.0759 19.7323 19.7439 PRESSURE: 43096000 52.318 88.4673 219.952 88.4673 -570.767 -9.58795 219.952 -9.58795 -231.858 GPRESSURE: 43096000 76.7562 -43.3258 118.242 151.577 -431.725 32.4717 160.814 220.405 -336.458 PRESSAVG: 43096000 -3.91872 40.0747 -46.0868 40.0747 0.117732 -33.7459 -46.0868 -33.7459 -5.11763 GPRESSAVG: 43096000 -1.8885 40.1941 -46.4508 39.6389 -1.10993 -32.5551 -46.1793 -32.1016 -2.92959 TIMING: 43096000 CPU: 17344.1, 0.00890905/step Wall: 17344.1, 0.00890906/step, 17.0856 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43096000 1911.3987 10320.6546 6831.0390 91.7721 -67877.8670 -566.6574 0.0000 0.0000 21726.8596 -27562.8004 307.0332 -49289.6600 -27389.7088 310.1562 -250.1026 -230.4755 311901.0536 -2.9729 -1.9760 PRESSURE: 43096500 -412.402 -22.0051 -38.2227 -22.0051 -123.108 7.36721 -38.2227 7.36721 -360.698 GPRESSURE: 43096500 -463.576 199.156 -92.8455 75.8604 93.7516 99.9532 124.388 20.5336 -453.639 PRESSAVG: 43096500 26.3815 56.0756 -18.5519 56.0756 9.412 82.4427 -18.5519 82.4427 -10.9241 GPRESSAVG: 43096500 25.3262 55.9438 -18.2455 55.2828 9.56833 82.1131 -16.7317 81.1364 -11.2177 TIMING: 43096500 CPU: 17348.6, 0.00898659/step Wall: 17348.6, 0.00898659/step, 17.233 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43096500 1873.7836 10209.3435 6813.0941 84.8671 -67738.2520 -679.4575 0.0000 0.0000 22063.2140 -27373.4072 311.7864 -49436.6212 -27183.1201 309.8028 -298.7358 -274.4878 310722.8942 8.2898 7.8923 LDB: ============= START OF LOAD BALANCING ============== 17350.5 LDB: ============== END OF LOAD BALANCING =============== 17350.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17350.6 LDB: ============= START OF LOAD BALANCING ============== 17350.9 LDB: Largest compute 2766 load 0.039391 is 13.1% of average load 0.301354 LDB: Average compute 0.011332 is 3.8% of average load 0.301354 LDB: TIME 17350.9 LOAD: AVG 0.301354 MAX 0.326363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17350.9 LOAD: AVG 0.301354 MAX 0.326363 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17350.9 LOAD: AVG 0.301354 MAX 0.318919 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17350.9 LDB: =============== DONE WITH MIGRATION ================ 17350.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43097000 -728.428 -228.05 528.472 -228.05 -785.886 270.151 528.472 270.151 196.52 GPRESSURE: 43097000 -588.991 -229.397 445.243 -115.479 -834.985 315.156 345.235 316.755 158.859 PRESSAVG: 43097000 77.0672 22.1488 -1.14552 22.1488 -3.79759 59.5918 -1.14552 59.5918 9.70818 GPRESSAVG: 43097000 76.8755 22.5963 -2.04069 22.4638 -3.73152 59.4299 -2.08814 61.9035 8.59432 TIMING: 43097000 CPU: 17353.1, 0.00894141/step Wall: 17353.1, 0.00894141/step, 17.1452 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43097000 1922.3921 10321.6830 6813.8841 82.9445 -67846.6204 -479.4579 0.0000 0.0000 21986.1614 -27199.0133 310.6975 -49185.1747 -27025.6175 310.4278 -439.2647 -421.7057 311809.3275 27.6593 27.2461 PRESSURE: 43097500 -930.16 -143.815 415.881 -143.815 -119.165 -247.558 415.881 -247.558 -889.385 GPRESSURE: 43097500 -865.913 -79.8089 346.13 -116.068 -236.084 -249.251 166.82 -122.971 -827.68 PRESSAVG: 43097500 -34.1225 59.6443 17.6518 59.6443 12.6475 58.8957 17.6518 58.8957 2.25383 GPRESSAVG: 43097500 -33.519 60.2559 18.0109 56.7862 11.9251 58.6752 18.2824 58.1589 1.58743 TIMING: 43097500 CPU: 17357.6, 0.00898286/step Wall: 17357.6, 0.00898286/step, 17.2234 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43097500 1900.8728 10265.1448 6854.0549 79.8686 -67670.6084 -831.6292 0.0000 0.0000 21975.6397 -27426.6566 310.5489 -49402.2963 -27254.4239 310.4025 -646.2369 -643.2256 312410.7053 -6.4071 -6.6688 PRESSURE: 43098000 -20.2471 113.635 -251.968 113.635 -14.56 -175.524 -251.968 -175.524 354.082 GPRESSURE: 43098000 27.149 96.6405 59.3263 264.904 30.1166 -108.064 -310.516 24.1275 296.606 PRESSAVG: 43098000 -65.7472 21.9265 23.0949 21.9265 41.2281 -29.2908 23.0949 -29.2908 12.986 GPRESSAVG: 43098000 -65.7543 21.439 25.2067 22.2745 40.2016 -30.024 23.251 -28.45 11.586 TIMING: 43098000 CPU: 17362, 0.00891824/step Wall: 17362, 0.00891824/step, 17.0982 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43098000 1886.7609 10457.0898 6839.2228 74.5614 -67897.2090 -492.4252 0.0000 0.0000 21928.3735 -27203.6258 309.8809 -49131.9993 -27033.3970 309.8157 106.4250 117.9571 312858.7508 -3.8444 -4.6556 LDB: ============= START OF LOAD BALANCING ============== 17364.9 LDB: ============== END OF LOAD BALANCING =============== 17364.9 LDB: =============== DONE WITH MIGRATION ================ 17364.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17365.2 LDB: Largest compute 90 load 0.035887 is 12.0% of average load 0.298365 LDB: Average compute 0.011277 is 3.8% of average load 0.298365 LDB: TIME 17365.2 LOAD: AVG 0.298365 MAX 0.319855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17365.2 LOAD: AVG 0.298365 MAX 0.319855 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17365.2 LOAD: AVG 0.298365 MAX 0.316235 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17365.2 LDB: =============== DONE WITH MIGRATION ================ 17365.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43098500 -397.702 -118.448 -191.108 -118.448 -556.864 -25.4938 -191.108 -25.4938 -577.799 GPRESSURE: 43098500 -247.497 80.4117 -130.907 -67.3537 -749.086 44.935 -116.507 38.9388 -466.257 PRESSAVG: 43098500 -35.3515 2.49418 6.20674 2.49418 70.8089 -3.55251 6.20674 -3.55251 15.0165 GPRESSAVG: 43098500 -34.8652 3.46181 6.41836 2.41097 70.6724 -2.26461 3.96679 -3.97825 14.9898 TIMING: 43098500 CPU: 17366.5, 0.00885995/step Wall: 17366.5, 0.00885995/step, 16.9853 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43098500 1864.8883 10310.8663 6768.9000 87.3095 -67769.4570 -597.9688 0.0000 0.0000 21881.0046 -27454.4571 309.2115 -49335.4617 -27278.9954 309.3980 -510.7885 -487.6132 312049.4356 16.8246 16.9323 PRESSURE: 43099000 220.396 167.688 194.349 167.688 -312.985 155.045 194.349 155.045 -535.292 GPRESSURE: 43099000 244.861 94.7359 16.7107 129.959 -315.005 101.121 54.5946 -104.816 -535.844 PRESSAVG: 43099000 59.8389 21.2855 24.2997 21.2855 -24.4146 9.69763 24.2997 9.69763 24.2726 GPRESSAVG: 43099000 60.4505 21.8583 25.0826 21.5708 -23.5549 8.8436 22.7894 11.1136 24.8832 TIMING: 43099000 CPU: 17370.9, 0.00886108/step Wall: 17370.9, 0.00886108/step, 16.9862 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43099000 1873.7648 10439.9033 6854.6455 72.4636 -67723.3266 -537.8786 0.0000 0.0000 22054.7062 -26965.7217 311.6662 -49020.4279 -26791.7553 310.9945 -209.2938 -201.9961 310899.8636 19.8990 20.5929 PRESSURE: 43099500 166.133 -15.9171 -560.088 -15.9171 -118.832 -87.4169 -560.088 -87.4169 516.522 GPRESSURE: 43099500 -6.08155 -180.411 -434.15 31.5994 4.57899 -174.896 -605.452 -117.053 560.514 PRESSAVG: 43099500 -5.27553 42.5895 15.2052 42.5895 -70.1509 -13.4721 15.2052 -13.4721 27.3216 GPRESSAVG: 43099500 -6.23768 42.787 13.5812 40.2546 -70.8422 -14.2258 15.5694 -16.0833 27.0776 TIMING: 43099500 CPU: 17375.3, 0.00889837/step Wall: 17375.3, 0.00889837/step, 17.0564 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43099500 1861.2678 10447.3675 6868.3995 73.2706 -67627.4805 -632.1746 0.0000 0.0000 22009.5673 -26999.7824 311.0283 -49009.3497 -26821.2881 311.8486 187.9409 186.3371 310987.3381 -16.0349 -16.6674 LDB: ============= START OF LOAD BALANCING ============== 17379.1 LDB: ============== END OF LOAD BALANCING =============== 17379.1 LDB: =============== DONE WITH MIGRATION ================ 17379.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17379.4 LDB: Largest compute 2597 load 0.036262 is 12.1% of average load 0.300320 LDB: Average compute 0.011345 is 3.8% of average load 0.300320 LDB: TIME 17379.4 LOAD: AVG 0.30032 MAX 0.323879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17379.4 LOAD: AVG 0.30032 MAX 0.323879 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17379.4 LOAD: AVG 0.30032 MAX 0.31829 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17379.4 LDB: =============== DONE WITH MIGRATION ================ 17379.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43100000 WRITING COORDINATES TO RESTART FILE AT STEP 43100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43100000 -12.1409 -115.765 125.506 -115.765 -430.698 195.566 125.506 195.566 238.26 GPRESSURE: 43100000 -68.2659 107.224 96.4361 -229.07 -274.882 72.9647 107.381 229.638 216.916 PRESSAVG: 43100000 101.791 38.042 -38.3495 38.042 -74.7781 4.52814 -38.3495 4.52814 -37.7218 GPRESSAVG: 43100000 102.715 37.8361 -38.3019 40.2646 -76.0138 2.07549 -38.7594 6.76385 -40.4559 TIMING: 43100000 CPU: 17379.8, 0.00903419/step Wall: 17379.8, 0.00903419/step, 17.3155 hours remaining, 3726.070312 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: 43100000 1929.6861 10272.2448 6863.6339 92.7391 -67566.6633 -542.8349 0.0000 0.0000 22064.5516 -26886.6427 311.8053 -48951.1943 -26725.4198 312.4319 -68.1930 -42.0771 313356.3987 -3.5697 -4.5850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43100000 PRESSURE: 43100500 -253.783 428.179 174.211 428.179 -411.276 -23.9349 174.211 -23.9349 263.795 GPRESSURE: 43100500 -222.4 424.164 260.564 383.877 -326.652 53.4808 -18.3058 -144.284 213.164 PRESSAVG: 43100500 -3.13325 58.0643 -2.63304 58.0643 -3.31717 0.838909 -2.63304 0.838909 -21.6927 GPRESSAVG: 43100500 -3.10075 60.3235 -3.25701 58.2627 -5.69622 0.366217 -0.150177 -0.217797 -20.3488 TIMING: 43100500 CPU: 17384.3, 0.00891716/step Wall: 17384.3, 0.00891716/step, 17.09 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43100500 1800.4317 10418.8980 6839.2518 84.8521 -67579.0059 -685.1726 0.0000 0.0000 21928.0824 -27192.6626 309.8768 -49120.7450 -27024.0881 311.2189 -133.7545 -111.9630 312471.8825 -9.3811 -9.7153 PRESSURE: 43101000 -881.278 -101.657 334.42 -101.657 -435.255 -330.9 334.42 -330.9 -39.8424 GPRESSURE: 43101000 -916.464 -157.01 440.926 67.9729 -317.144 -511.732 168.588 -79.5267 -81.1226 PRESSAVG: 43101000 -6.74403 92.81 40.1247 92.81 7.67363 -14.2546 40.1247 -14.2546 19.8861 GPRESSAVG: 43101000 -7.10224 91.4136 40.2106 91.7423 8.09705 -12.6293 39.8911 -14.4737 20.673 TIMING: 43101000 CPU: 17388.8, 0.00893235/step Wall: 17388.8, 0.00893236/step, 17.1179 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43101000 1867.9647 10363.0387 6876.6377 82.8801 -67445.6371 -776.6369 0.0000 0.0000 21922.6089 -27109.1440 309.7995 -49031.7529 -26955.4982 310.6160 -452.1252 -438.2435 312309.7453 6.9386 7.2226 LDB: ============= START OF LOAD BALANCING ============== 17393.4 LDB: ============== END OF LOAD BALANCING =============== 17393.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17393.4 LDB: ============= START OF LOAD BALANCING ============== 17393.8 LDB: Largest compute 93 load 0.038239 is 12.8% of average load 0.299324 LDB: Average compute 0.011304 is 3.8% of average load 0.299324 LDB: TIME 17393.8 LOAD: AVG 0.299324 MAX 0.321716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17393.8 LOAD: AVG 0.299324 MAX 0.321716 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17393.8 LOAD: AVG 0.299324 MAX 0.317048 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17393.8 LDB: =============== DONE WITH MIGRATION ================ 17393.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43101500 -191.162 172.786 -75.3894 172.786 168.804 134.807 -75.3894 134.807 73.7293 GPRESSURE: 43101500 14.1617 139.934 -85.195 270.787 144.329 40.5084 -83.1416 51.3963 -0.0740126 PRESSAVG: 43101500 -18.851 61.3675 7.48285 61.3675 35.3332 37.4844 7.48285 37.4844 -52.1018 GPRESSAVG: 43101500 -18.7895 60.2684 8.05373 62.2008 35.0088 37.8556 8.61621 37.8492 -52.6039 TIMING: 43101500 CPU: 17393.3, 0.00897333/step Wall: 17393.3, 0.00897333/step, 17.1951 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43101500 1906.8089 10406.8522 6882.9609 84.3483 -67641.4267 -719.7773 0.0000 0.0000 21844.9976 -27235.2361 308.7027 -49080.2337 -27063.9851 310.4761 17.1239 52.8055 310047.9588 -11.8732 -12.1282 PRESSURE: 43102000 512.09 -68.155 277.004 -68.155 192.204 28.696 277.004 28.696 -234.461 GPRESSURE: 43102000 504.533 -210.891 95.1332 123.253 163.227 150.767 171.829 142.185 -113.5 PRESSAVG: 43102000 -60.6082 -12.4381 16.2009 -12.4381 76.4648 4.36347 16.2009 4.36347 14.1031 GPRESSAVG: 43102000 -60.3507 -12.5862 15.2835 -14.3589 78.0147 2.48242 16.7824 8.50161 15.0756 TIMING: 43102000 CPU: 17397.7, 0.00895831/step Wall: 17397.7, 0.00895831/step, 17.1651 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43102000 1841.8251 10387.1773 6816.3800 72.5553 -67799.2589 -534.6047 0.0000 0.0000 21988.4143 -27227.5115 310.7294 -49215.9259 -27059.6191 309.7076 156.6110 184.7535 310333.8769 9.9866 10.9132 PRESSURE: 43102500 -142.629 115.902 183.16 115.902 -13.9146 205.388 183.16 205.388 -671.8 GPRESSURE: 43102500 15.6386 261.858 64.1135 38.8686 -105.921 187.476 97.0189 270.664 -659.45 PRESSAVG: 43102500 9.91361 46.7577 -11.6399 46.7577 -21.7767 60.2408 -11.6399 60.2408 6.461 GPRESSAVG: 43102500 12.0611 44.4883 -11.4073 49.1114 -21.8494 61.4288 -13.9054 57.6174 5.96849 TIMING: 43102500 CPU: 17402.2, 0.0088924/step Wall: 17402.2, 0.00889239/step, 17.0376 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43102500 1902.3440 10395.1037 6818.4745 79.9640 -67659.6726 -698.3755 0.0000 0.0000 21835.1347 -27327.0272 308.5633 -49162.1619 -27160.3115 310.0635 -276.1147 -249.9108 311573.6432 -1.8007 -1.2733 LDB: ============= START OF LOAD BALANCING ============== 17407.7 LDB: ============== END OF LOAD BALANCING =============== 17407.7 LDB: =============== DONE WITH MIGRATION ================ 17407.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17408 LDB: Largest compute 104 load 0.036847 is 12.3% of average load 0.300087 LDB: Average compute 0.011300 is 3.8% of average load 0.300087 LDB: TIME 17408 LOAD: AVG 0.300087 MAX 0.327403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17408 LOAD: AVG 0.300087 MAX 0.327403 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17408 LOAD: AVG 0.300087 MAX 0.316596 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17408 LDB: =============== DONE WITH MIGRATION ================ 17408 Info: useSync: 1 useProxySync: 0 PRESSURE: 43103000 93.0879 -116.116 167.977 -116.116 -432.352 -81.4919 167.977 -81.4919 132.182 GPRESSURE: 43103000 3.63868 -242.7 136.024 -36.9902 -314.046 -24.1162 57.0347 -148.843 125.352 PRESSAVG: 43103000 -46.912 73.1964 7.13971 73.1964 -28.55 -33.6078 7.13971 -33.6078 22.896 GPRESSAVG: 43103000 -48.0235 74.1389 7.38539 71.4065 -27.8845 -34.0038 8.89363 -30.5992 23.7237 TIMING: 43103000 CPU: 17406.6, 0.00888262/step Wall: 17406.6, 0.00888262/step, 17.0176 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43103000 1878.1209 10275.0845 6796.5118 81.7557 -67675.8660 -450.4284 0.0000 0.0000 21826.1179 -27268.7037 308.4359 -49094.8216 -27098.1817 309.9146 -69.0274 -61.6851 312068.0332 -17.5220 -17.3948 PRESSURE: 43103500 102.267 -75.3496 405.947 -75.3496 -278.304 -347.933 405.947 -347.933 -82.5274 GPRESSURE: 43103500 77.8544 -45.352 421.202 361.72 -123.067 -309.805 305.029 -345.805 -168.539 PRESSAVG: 43103500 16.273 -48.816 -15.3683 -48.816 -45.4984 -62.5927 -15.3683 -62.5927 26.2023 GPRESSAVG: 43103500 15.248 -47.682 -16.0642 -47.1272 -45.1259 -62.4144 -16.3026 -64.8236 26.5905 TIMING: 43103500 CPU: 17411.1, 0.00889241/step Wall: 17411.1, 0.00889241/step, 17.0351 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43103500 1916.7147 10394.3158 6840.4816 90.5910 -67823.3948 -575.8497 0.0000 0.0000 21702.8329 -27454.3085 306.6937 -49157.1414 -27283.6501 309.7595 -86.1883 -71.2505 310009.2418 -1.0077 -1.0958 PRESSURE: 43104000 309.59 -46.9894 261.284 -46.9894 -24.2326 -254.445 261.284 -254.445 10.2421 GPRESSURE: 43104000 303.556 148.109 84.6224 42.7839 30.0058 -49.493 38.1495 -279.544 84.4103 PRESSAVG: 43104000 64.9314 -12.5028 -56.4308 -12.5028 -22.1316 -60.729 -56.4308 -60.729 13.7337 GPRESSAVG: 43104000 64.4668 -12.5719 -55.2773 -15.5758 -23.6505 -60.7078 -55.7643 -62.7982 15.1503 TIMING: 43104000 CPU: 17415.5, 0.00888516/step Wall: 17415.5, 0.00888516/step, 17.02 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43104000 1881.5018 10195.1505 6837.1314 95.1320 -68074.3539 -381.9777 0.0000 0.0000 21934.4680 -27512.9478 309.9670 -49447.4158 -27336.9909 309.0266 98.5330 139.3240 311403.3040 18.8445 18.6555 PRESSURE: 43104500 -79.2181 189.605 -140.789 189.605 -219.401 596.108 -140.789 596.108 -287.764 GPRESSURE: 43104500 -19.9477 256.958 -205.166 148.239 -322.497 470.071 -370.496 885.664 -187.93 PRESSAVG: 43104500 -21.0372 12.7109 -54.9127 12.7109 8.66218 -16.0469 -54.9127 -16.0469 -1.15031 GPRESSAVG: 43104500 -20.606 12.2554 -56.8434 15.0239 7.15015 -15.4141 -54.2998 -13.2709 -1.73946 TIMING: 43104500 CPU: 17420, 0.00897101/step Wall: 17420, 0.00897101/step, 17.1832 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43104500 1922.5688 10256.9298 6846.4768 84.4921 -67971.8955 -663.1683 0.0000 0.0000 21930.3379 -27594.2585 309.9087 -49524.5963 -27423.0663 308.8106 -195.4609 -176.7915 309188.4414 -4.5084 -5.0651 LDB: ============= START OF LOAD BALANCING ============== 17421.9 LDB: ============== END OF LOAD BALANCING =============== 17422 LDB: =============== DONE WITH MIGRATION ================ 17422 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17422.3 LDB: Largest compute 2597 load 0.037576 is 12.5% of average load 0.300400 LDB: Average compute 0.011382 is 3.8% of average load 0.300400 LDB: TIME 17422.3 LOAD: AVG 0.3004 MAX 0.325485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17422.3 LOAD: AVG 0.3004 MAX 0.325485 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17422.3 LOAD: AVG 0.3004 MAX 0.317893 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17422.3 LDB: =============== DONE WITH MIGRATION ================ 17422.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43105000 WRITING COORDINATES TO RESTART FILE AT STEP 43105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43105000 -190.797 246.332 36.1553 246.332 -631.212 72.8462 36.1553 72.8462 -344.75 GPRESSURE: 43105000 -202.154 394.533 134.44 335.685 -515.349 54.0748 142.959 56.5992 -390.776 PRESSAVG: 43105000 13.0576 -16.4124 5.06842 -16.4124 -16.5225 -50.0107 5.06842 -50.0107 6.12843 GPRESSAVG: 43105000 12.0784 -18.0366 4.89789 -15.7106 -17.2006 -50.1671 5.90485 -49.4928 5.05161 TIMING: 43105000 CPU: 17424.5, 0.00894932/step Wall: 17424.5, 0.00894932/step, 17.1404 hours remaining, 3726.070312 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: 43105000 1894.0957 10368.0609 6814.5695 82.9458 -67839.0396 -710.4752 0.0000 0.0000 21958.1198 -27431.7232 310.3013 -49389.8430 -27252.6904 309.3676 -388.9196 -369.4262 310907.8574 0.8879 -0.0236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43105000 PRESSURE: 43105500 26.0183 133.743 112.245 133.743 -856.751 75.7082 112.245 75.7082 -874.153 GPRESSURE: 43105500 69.9279 263.117 175.124 152.746 -710.471 24.3495 58.4277 -144.381 -951.657 PRESSAVG: 43105500 -9.01186 7.70269 3.12094 7.70269 -32.7888 17.7808 3.12094 17.7808 -10.9402 GPRESSAVG: 43105500 -9.02914 7.18674 0.612781 6.99561 -32.9433 16.1142 3.31088 18.0195 -10.2939 TIMING: 43105500 CPU: 17428.9, 0.00891906/step Wall: 17428.9, 0.00891906/step, 17.0812 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43105500 1875.2962 10307.0247 6841.3039 90.3057 -67779.4968 -758.3880 0.0000 0.0000 22016.3065 -27407.6478 311.1235 -49423.9543 -27241.5759 309.4312 -568.2952 -530.7336 310891.5282 -17.5803 -17.4221 PRESSURE: 43106000 -294.725 -28.3531 -247.273 -28.3531 -593.1 -271.867 -247.273 -271.867 168.213 GPRESSURE: 43106000 -209.15 129.638 -202.977 164.337 -550.014 -219.528 37.3128 -161.189 86.8845 PRESSAVG: 43106000 -18.0149 37.4079 17.46 37.4079 56.0224 7.92124 17.46 7.92124 5.28866 GPRESSAVG: 43106000 -17.8089 36.7024 18.1537 38.7808 56.3578 7.66518 16.5849 6.74398 5.33782 TIMING: 43106000 CPU: 17433.4, 0.00889496/step Wall: 17433.4, 0.00889496/step, 17.0339 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43106000 1842.1559 10289.7493 6891.6320 83.1510 -67601.8497 -827.2759 0.0000 0.0000 21777.0772 -27545.3603 307.7429 -49322.4375 -27380.2446 309.8874 -239.8708 -224.0932 311611.4805 14.4321 14.6289 LDB: ============= START OF LOAD BALANCING ============== 17436.2 LDB: ============== END OF LOAD BALANCING =============== 17436.2 LDB: =============== DONE WITH MIGRATION ================ 17436.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17436.6 LDB: Largest compute 104 load 0.038500 is 12.8% of average load 0.300877 LDB: Average compute 0.011361 is 3.8% of average load 0.300877 LDB: TIME 17436.6 LOAD: AVG 0.300877 MAX 0.331535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17436.6 LOAD: AVG 0.300877 MAX 0.331535 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17436.6 LOAD: AVG 0.300877 MAX 0.318359 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17436.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17436.6 PRESSURE: 43106500 -296.552 552.156 132.747 552.156 -267.687 288.792 132.747 288.792 -501.318 GPRESSURE: 43106500 -328.53 492.054 -25.472 596.786 -249.166 333.648 100.17 138.516 -438.126 PRESSAVG: 43106500 12.8513 48.7962 5.94058 48.7962 36.5385 10.2107 5.94058 10.2107 1.20211 GPRESSAVG: 43106500 10.9929 46.512 5.74123 49.497 36.5284 8.47591 7.47837 8.54038 0.989842 TIMING: 43106500 CPU: 17437.9, 0.00894023/step Wall: 17437.9, 0.00894023/step, 17.1193 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43106500 1963.2868 10336.5221 6892.9195 74.1566 -67986.3524 -551.6255 0.0000 0.0000 21899.1559 -27371.9371 309.4680 -49271.0930 -27203.4944 309.7104 -355.1856 -338.6072 310208.6167 16.8640 16.1704 PRESSURE: 43107000 -125.752 -200.294 -56.8798 -200.294 703.307 -180.819 -56.8798 -180.819 308.383 GPRESSURE: 43107000 -22.9633 -148.697 -2.80217 -173.369 548.357 -278.269 51.8207 -239.524 380.497 PRESSAVG: 43107000 -49.8658 54.5969 -13.1578 54.5969 35.6617 -53.4607 -13.1578 -53.4607 -7.61841 GPRESSAVG: 43107000 -48.8792 55.5991 -12.956 53.8212 34.876 -53.2886 -12.0932 -55.5253 -9.6872 TIMING: 43107000 CPU: 17442.3, 0.00888444/step Wall: 17442.3, 0.00888444/step, 17.0112 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43107000 1829.2345 10251.9697 6859.6152 75.3271 -67757.0830 -649.0274 0.0000 0.0000 21843.6523 -27546.3115 308.6837 -49389.9639 -27375.8428 308.1507 295.3127 301.9635 310459.5521 -7.2741 -7.8968 PRESSURE: 43107500 -906.173 278.873 14.7628 278.873 -44.5314 450.84 14.7628 450.84 -502.662 GPRESSURE: 43107500 -801.879 368.518 -6.2125 154.758 -104.107 405.27 -89.728 486.625 -487.164 PRESSAVG: 43107500 -2.8021 19.581 -35.2713 19.581 13.2179 -1.1104 -35.2713 -1.1104 -2.47575 GPRESSAVG: 43107500 -1.71251 20.1351 -36.7002 19.1556 12.9809 -2.60572 -35.3728 -0.266728 -1.25671 TIMING: 43107500 CPU: 17446.8, 0.00894323/step Wall: 17446.8, 0.00894323/step, 17.1226 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43107500 1831.5878 10218.6888 6825.8823 91.1924 -67868.1217 -732.7907 0.0000 0.0000 21918.4972 -27715.0640 309.7414 -49633.5612 -27545.9833 308.5529 -484.4557 -464.3834 310648.5362 2.6467 3.3372 LDB: ============= START OF LOAD BALANCING ============== 17450.5 LDB: ============== END OF LOAD BALANCING =============== 17450.5 LDB: =============== DONE WITH MIGRATION ================ 17450.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17450.9 LDB: Largest compute 90 load 0.036751 is 12.2% of average load 0.300474 LDB: Average compute 0.011359 is 3.8% of average load 0.300474 LDB: TIME 17450.9 LOAD: AVG 0.300474 MAX 0.327173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17450.9 LOAD: AVG 0.300474 MAX 0.327173 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17450.9 LOAD: AVG 0.300474 MAX 0.318156 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17450.9 LDB: =============== DONE WITH MIGRATION ================ 17450.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43108000 -43.7958 367.065 -537.347 367.065 270.768 86.993 -537.347 86.993 157.21 GPRESSURE: 43108000 62.4013 387.147 -565.597 351.682 205.74 120.067 -314.148 -138.406 210.177 PRESSAVG: 43108000 -29.5928 25.3969 45.6451 25.3969 -30.4287 10.3945 45.6451 10.3945 10.2592 GPRESSAVG: 43108000 -29.3374 23.6072 45.0106 25.9535 -31.3832 12.3024 45.962 8.90978 11.6472 TIMING: 43108000 CPU: 17451.3, 0.00896903/step Wall: 17451.3, 0.00896903/step, 17.1707 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43108000 1874.3407 10206.4329 6853.3695 83.9711 -68022.9965 -336.1034 0.0000 0.0000 21754.9228 -27586.0629 307.4298 -49340.9858 -27410.3583 308.6991 128.0607 159.4393 310640.0416 -16.5874 -16.3578 PRESSURE: 43108500 -96.7699 -84.7443 -409.934 -84.7443 281.255 35.7973 -409.934 35.7973 485.26 GPRESSURE: 43108500 -3.82693 -229.907 -194.574 -196.635 388.814 17.746 -370.224 41.2671 342.812 PRESSAVG: 43108500 0.595242 -21.7198 -16.2694 -21.7198 -39.0815 0.823379 -16.2694 0.823379 -21.6896 GPRESSAVG: 43108500 2.42132 -20.2865 -16.9186 -22.2606 -38.3577 1.80559 -16.2747 1.10563 -23.4659 TIMING: 43108500 CPU: 17455.7, 0.00890077/step Wall: 17455.7, 0.00890077/step, 17.0388 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43108500 1896.6911 10181.9562 6871.0921 78.6505 -68145.9723 -561.9330 0.0000 0.0000 21961.9881 -27717.5273 310.3559 -49679.5154 -27542.7586 308.7508 223.2482 242.5998 309774.3560 -20.0586 -19.8008 PRESSURE: 43109000 347.323 515.6 272.923 515.6 375.334 -171.485 272.923 -171.485 448.42 GPRESSURE: 43109000 291.996 459.996 303.29 476.984 436.17 -232.478 202.902 -293.385 479.328 PRESSAVG: 43109000 79.0685 17.425 -56.1291 17.425 -5.088 -4.78746 -56.1291 -4.78746 -11.1572 GPRESSAVG: 43109000 79.5581 15.94 -57.2537 18.7546 -5.81879 -4.65948 -54.837 -3.35113 -10.6227 TIMING: 43109000 CPU: 17460.1, 0.00887425/step Wall: 17460.1, 0.00887425/step, 16.9868 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43109000 1880.4970 10340.7939 6816.6650 82.4443 -68100.1937 -400.5492 0.0000 0.0000 21776.1618 -27604.1809 307.7299 -49380.3426 -27428.7175 308.4296 390.3591 402.4976 309124.3549 20.9411 21.0389 LDB: ============= START OF LOAD BALANCING ============== 17464.8 LDB: ============== END OF LOAD BALANCING =============== 17464.8 LDB: =============== DONE WITH MIGRATION ================ 17464.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17465.1 LDB: Largest compute 104 load 0.041287 is 13.7% of average load 0.300354 LDB: Average compute 0.011354 is 3.8% of average load 0.300354 LDB: TIME 17465.1 LOAD: AVG 0.300354 MAX 0.329029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17465.1 LOAD: AVG 0.300354 MAX 0.329029 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17465.1 LOAD: AVG 0.300354 MAX 0.318199 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17465.1 LDB: =============== DONE WITH MIGRATION ================ 17465.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43109500 -130.392 264.7 332.015 264.7 299.107 -93.038 332.015 -93.038 -458.545 GPRESSURE: 43109500 -94.142 164.337 256.019 81.1594 210.888 -68.2536 249.338 54.4884 -300.831 PRESSAVG: 43109500 7.96519 -18.2287 -12.8381 -18.2287 -1.38031 -37.7012 -12.8381 -37.7012 19.3092 GPRESSAVG: 43109500 7.06355 -18.1272 -11.8182 -18.1765 0.593584 -35.0595 -14.0649 -37.9837 22.8349 TIMING: 43109500 CPU: 17464.6, 0.00893371/step Wall: 17464.6, 0.00893371/step, 17.0994 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43109500 1899.4308 10356.4449 6823.5429 70.5786 -68121.4866 -351.1668 0.0000 0.0000 21877.3004 -27445.3557 309.1592 -49322.6561 -27275.3240 309.8024 -96.6103 -61.3615 309922.2317 8.6314 10.1640 WRITING COORDINATES TO DCD FILE AT STEP 43110000 WRITING COORDINATES TO RESTART FILE AT STEP 43110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43110000 194.174 138.217 -118.603 138.217 456.13 -316.483 -118.603 -316.483 629.445 GPRESSURE: 43110000 222.184 50.5086 -152.247 145.436 519.507 -425.908 -110.684 -232.699 632.295 PRESSAVG: 43110000 -99.5274 35.597 -5.31425 35.597 89.2642 -69.0129 -5.31425 -69.0129 1.94365 GPRESSAVG: 43110000 -98.0222 36.5217 -4.204 34.3074 88.0228 -69.0597 -7.5041 -68.7982 0.416837 TIMING: 43110000 CPU: 17469.1, 0.00897123/step Wall: 17469.1, 0.00897123/step, 17.1699 hours remaining, 3726.070312 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: 43110000 1887.3968 10380.5747 6835.1057 91.6365 -68012.6579 -396.1998 0.0000 0.0000 21894.1993 -27319.9447 309.3980 -49214.1440 -27150.1343 309.6098 426.5829 457.9953 309676.0030 -2.7732 -3.1942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43110000 PRESSURE: 43110500 606.776 427.584 162.277 427.584 194.475 -29.3871 162.277 -29.3871 -349.183 GPRESSURE: 43110500 701.278 282.616 -193.113 508.837 71.203 1.64124 267.504 -90.9574 -264.192 PRESSAVG: 43110500 -13.054 24.1364 -27.6106 24.1364 -25.5006 -66.5607 -27.6106 -66.5607 -7.50937 GPRESSAVG: 43110500 -12.8308 25.0732 -28.9621 21.8691 -26.1632 -64.1025 -27.4632 -68.7998 -7.62116 TIMING: 43110500 CPU: 17473.5, 0.00883732/step Wall: 17473.5, 0.00883732/step, 16.9124 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43110500 1863.8067 10449.7616 6752.3059 84.2684 -67994.6652 -480.2883 0.0000 0.0000 22069.1943 -27255.6166 311.8709 -49324.8108 -27092.1173 311.3185 150.6897 169.4297 309968.1076 -15.3546 -15.5384 LDB: ============= START OF LOAD BALANCING ============== 17479 LDB: ============== END OF LOAD BALANCING =============== 17479 LDB: =============== DONE WITH MIGRATION ================ 17479 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17479.3 LDB: Largest compute 104 load 0.039285 is 13.0% of average load 0.301090 LDB: Average compute 0.011378 is 3.8% of average load 0.301090 LDB: TIME 17479.3 LOAD: AVG 0.30109 MAX 0.32121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17479.3 LOAD: AVG 0.30109 MAX 0.32121 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17479.3 LOAD: AVG 0.30109 MAX 0.318336 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17479.3 LDB: =============== DONE WITH MIGRATION ================ 17479.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43111000 -176.336 258.568 350.512 258.568 216.683 -1.72011 350.512 -1.72011 -25.8414 GPRESSURE: 43111000 -75.4344 149.755 365.334 322.992 175.851 -114.113 295.968 138.577 -40.4812 PRESSAVG: 43111000 31.5258 6.53897 49.4232 6.53897 44.7528 11.1689 49.4232 11.1689 -0.874455 GPRESSAVG: 43111000 31.1677 8.60233 49.9368 6.92874 45.951 10.4185 50.4369 10.5341 -0.736188 TIMING: 43111000 CPU: 17477.9, 0.00884596/step Wall: 17477.9, 0.00884596/step, 16.9277 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43111000 1874.9823 10279.8688 6809.8437 81.8201 -68035.8388 -505.9382 0.0000 0.0000 22184.4631 -27310.7990 313.4998 -49495.2621 -27131.8108 310.9712 4.8353 19.9783 310490.9860 25.1347 25.4608 PRESSURE: 43111500 68.4599 -113.934 446.823 -113.934 308.597 -52.2589 446.823 -52.2589 -212.958 GPRESSURE: 43111500 301.78 -32.001 346.957 -317.312 272.121 -160.768 363.647 -67.3765 -309.256 PRESSAVG: 43111500 15.9094 10.8973 6.99595 10.8973 -2.51454 3.92178 6.99595 3.92178 1.68135 GPRESSAVG: 43111500 16.3187 8.73724 7.47482 10.8181 -3.18444 3.24958 9.21447 5.02745 1.47851 TIMING: 43111500 CPU: 17482.4, 0.00888388/step Wall: 17482.4, 0.00888388/step, 16.9991 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43111500 1888.0115 10286.2135 6810.0992 80.9305 -68035.1904 -475.4913 0.0000 0.0000 22001.1090 -27444.3179 310.9088 -49445.4269 -27270.7510 309.7127 54.6997 88.2151 309858.3637 5.0254 4.8709 PRESSURE: 43112000 59.5715 -167.025 273.187 -167.025 -530.867 258.14 273.187 258.14 21.3003 GPRESSURE: 43112000 53.3926 -243.396 146.541 -193.777 -462.581 223.639 282.092 229.227 -3.26291 PRESSAVG: 43112000 13.8646 -31.232 0.522189 -31.232 -46.846 -16.3326 0.522189 -16.3326 3.01402 GPRESSAVG: 43112000 15.3908 -29.9849 2.69842 -26.9816 -47.402 -14.8517 -0.618913 -18.0294 3.93305 TIMING: 43112000 CPU: 17486.9, 0.00895455/step Wall: 17486.9, 0.00895455/step, 17.133 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43112000 1839.8674 10318.3601 6809.9540 85.9568 -67868.1593 -545.2405 0.0000 0.0000 21849.7915 -27509.4700 308.7704 -49359.2615 -27343.8046 308.9808 -149.9982 -137.4837 311583.2228 -9.9891 -9.3594 PRESSURE: 43112500 -289.117 190.028 -151.515 190.028 -339.069 -40.7964 -151.515 -40.7964 -114.271 GPRESSURE: 43112500 -220.265 145.216 -4.41129 167.208 -358.535 8.4684 -160.374 -271.616 -111.503 PRESSAVG: 43112500 35.2679 -34.0312 -3.0915 -34.0312 -34.828 2.19675 -3.0915 2.19675 2.37046 GPRESSAVG: 43112500 36.8882 -33.2629 -4.01056 -33.625 -32.5056 0.969789 -4.31347 1.93382 1.73531 TIMING: 43112500 CPU: 17491.3, 0.00892242/step Wall: 17491.3, 0.00892242/step, 17.0703 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43112500 1893.1140 10265.2110 6832.8820 74.3808 -67883.5829 -465.6398 0.0000 0.0000 22168.1642 -27115.4707 313.2695 -49283.6349 -26925.6547 310.1193 -247.4856 -230.1010 311981.2744 0.9368 2.0393 LDB: ============= START OF LOAD BALANCING ============== 17493.3 LDB: ============== END OF LOAD BALANCING =============== 17493.3 LDB: =============== DONE WITH MIGRATION ================ 17493.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17493.6 LDB: Largest compute 139 load 0.038215 is 12.8% of average load 0.299667 LDB: Average compute 0.011297 is 3.8% of average load 0.299667 LDB: TIME 17493.6 LOAD: AVG 0.299667 MAX 0.323121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17493.6 LOAD: AVG 0.299667 MAX 0.323121 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17493.6 LOAD: AVG 0.299667 MAX 0.317265 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17493.6 LDB: =============== DONE WITH MIGRATION ================ 17493.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43113000 -576.383 426.379 -64.8028 426.379 1.92578 237.339 -64.8028 237.339 122.027 GPRESSURE: 43113000 -519.628 73.8805 91.5318 229.984 -70.4221 239.884 -176.812 99.9878 192.367 PRESSAVG: 43113000 -34.2742 -36.1996 -9.1672 -36.1996 39.7283 65.4473 -9.1672 65.4473 -18.9481 GPRESSAVG: 43113000 -31.4667 -36.247 -8.92764 -37.8101 39.153 66.4274 -8.0469 64.7523 -20.0049 TIMING: 43113000 CPU: 17495.8, 0.00890935/step Wall: 17495.8, 0.00890934/step, 17.0441 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43113000 1895.9224 10349.0088 6855.6274 82.3287 -67647.8153 -543.5038 0.0000 0.0000 21980.8322 -27027.5995 310.6222 -49008.4317 -26850.7996 310.8135 -150.8099 -132.5608 311956.4707 -4.4980 -4.1062 PRESSURE: 43113500 55.6866 364.398 -51.9444 364.398 -37.6543 386.774 -51.9444 386.774 77.7904 GPRESSURE: 43113500 96.3959 283.629 -208.146 412.807 -200.068 375.762 107.555 257.528 265.148 PRESSAVG: 43113500 16.5815 -78.1533 30.7156 -78.1533 33.8267 37.5575 30.7156 37.5575 -6.3869 GPRESSAVG: 43113500 17.6111 -77.3682 31.4818 -77.7859 34.073 36.5319 30.5099 37.8344 -5.05527 TIMING: 43113500 CPU: 17500.2, 0.0088568/step Wall: 17500.2, 0.0088568/step, 16.9423 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43113500 1874.2469 10202.9624 6834.2215 85.3188 -67667.3512 -670.9866 0.0000 0.0000 21987.9602 -27353.6281 310.7230 -49341.5882 -27191.6998 309.8448 31.9409 53.8251 312496.6590 14.6738 15.5430 PRESSURE: 43114000 -97.8665 82.3771 308.172 82.3771 297.352 -111.457 308.172 -111.457 475.886 GPRESSURE: 43114000 104.633 98.1116 297.957 124.569 282.373 66.8171 244.068 -107.548 353.906 PRESSAVG: 43114000 1.90503 -8.42386 -22.001 -8.42386 18.1326 -6.36075 -22.001 -6.36075 9.97439 GPRESSAVG: 43114000 3.18343 -7.05287 -21.8577 -7.0537 19.7775 -7.24566 -20.6994 -8.89538 8.12534 TIMING: 43114000 CPU: 17504.6, 0.00887801/step Wall: 17504.6, 0.00887801/step, 16.9817 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43114000 1871.0265 10248.2552 6887.6718 96.9766 -67592.7893 -555.8497 0.0000 0.0000 21792.4043 -27252.3047 307.9595 -49044.7089 -27077.3913 308.8427 225.1238 246.9706 311580.9130 10.0040 10.3621 LDB: ============= START OF LOAD BALANCING ============== 17507.5 LDB: ============== END OF LOAD BALANCING =============== 17507.5 LDB: =============== DONE WITH MIGRATION ================ 17507.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17507.8 LDB: Largest compute 93 load 0.038109 is 12.7% of average load 0.300799 LDB: Average compute 0.011325 is 3.8% of average load 0.300799 LDB: TIME 17507.8 LOAD: AVG 0.300799 MAX 0.329145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17507.8 LOAD: AVG 0.300799 MAX 0.329145 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17507.8 LOAD: AVG 0.300799 MAX 0.318389 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17507.8 LDB: =============== DONE WITH MIGRATION ================ 17507.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43114500 209.221 -69.0522 -122.647 -69.0522 45.1432 317.783 -122.647 317.783 300.116 GPRESSURE: 43114500 182.619 -7.02774 9.18042 -190.632 39.9904 413.139 21.5293 546.908 345.811 PRESSAVG: 43114500 -16.6496 -5.73139 -14.0172 -5.73139 47.0158 -66.2028 -14.0172 -66.2028 21.8776 GPRESSAVG: 43114500 -15.975 -5.12978 -14.653 -6.9156 46.8558 -67.6148 -14.9947 -65.1675 21.88 TIMING: 43114500 CPU: 17509.1, 0.00890201/step Wall: 17509.1, 0.00890201/step, 17.0263 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43114500 1853.6591 10313.4120 6877.6290 75.9963 -67908.1447 -408.0058 0.0000 0.0000 21981.3120 -27214.1420 310.6290 -49195.4540 -27055.4655 309.0805 184.8268 189.4734 312585.6177 17.4146 17.5869 WRITING COORDINATES TO DCD FILE AT STEP 43115000 WRITING COORDINATES TO RESTART FILE AT STEP 43115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43115000 -82.9716 -143.455 -94.1653 -143.455 -130.795 -53.1391 -94.1653 -53.1391 -42.873 GPRESSURE: 43115000 -100.386 -225.097 -13.569 -83.7367 -13.2702 -202.936 104.251 -123.287 -97.6175 PRESSAVG: 43115000 42.8575 -7.17694 30.6467 -7.17694 -47.5018 -60.0996 30.6467 -60.0996 5.33856 GPRESSAVG: 43115000 42.9692 -7.08747 30.4369 -6.07257 -45.7895 -58.5525 30.3446 -62.5297 5.50569 TIMING: 43115000 CPU: 17513.5, 0.00886066/step Wall: 17513.5, 0.00886066/step, 16.946 hours remaining, 3726.070312 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: 43115000 1899.3822 10302.2747 6825.0821 103.2575 -67525.2367 -693.8006 0.0000 0.0000 21892.6230 -27196.4177 309.3757 -49089.0408 -27020.1944 310.2015 -85.5466 -70.4246 312269.8108 0.2314 0.8951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43115000 PRESSURE: 43115500 -157.414 70.7421 391.17 70.7421 -211.994 -476.453 391.17 -476.453 283.521 GPRESSURE: 43115500 -186.371 136.57 559.593 -33.5121 -227.622 -530.9 200.787 -473.446 340.931 PRESSAVG: 43115500 18.3439 15.4697 64.9126 15.4697 -19.5244 -43.1173 64.9126 -43.1173 11.1215 GPRESSAVG: 43115500 17.5938 16.6646 64.5202 16.7124 -21.11 -42.6569 64.3067 -40.0548 12.1014 TIMING: 43115500 CPU: 17517.9, 0.00882706/step Wall: 17517.9, 0.00882706/step, 16.8805 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43115500 1923.8292 10375.0344 6869.5486 89.2357 -67827.8385 -662.1884 0.0000 0.0000 21901.2835 -27331.0955 309.4981 -49232.3790 -27158.9564 310.2799 -28.6290 -24.3542 310456.5089 3.3136 2.8617 LDB: ============= START OF LOAD BALANCING ============== 17521.6 LDB: ============== END OF LOAD BALANCING =============== 17521.6 LDB: =============== DONE WITH MIGRATION ================ 17521.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17522 LDB: Largest compute 116 load 0.040183 is 13.3% of average load 0.301585 LDB: Average compute 0.011364 is 3.8% of average load 0.301585 LDB: TIME 17522 LOAD: AVG 0.301585 MAX 0.32484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17522 LOAD: AVG 0.301585 MAX 0.32484 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17522 LOAD: AVG 0.301585 MAX 0.319655 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17522 LDB: =============== DONE WITH MIGRATION ================ 17522 Info: useSync: 1 useProxySync: 0 PRESSURE: 43116000 -866.111 -315.503 -554.137 -315.503 -216.659 -143.203 -554.137 -143.203 -61.2975 GPRESSURE: 43116000 -669.543 -187.448 -372.548 -271.014 -341.362 -31.3012 -436.173 -7.00963 -57.5169 PRESSAVG: 43116000 29.5718 29.6988 69.1486 29.6988 -33.8334 28.1893 69.1486 28.1893 16.0197 GPRESSAVG: 43116000 30.4929 27.9954 69.3956 28.7534 -33.6431 28.8146 68.5633 25.9371 15.9297 TIMING: 43116000 CPU: 17522.4, 0.0089278/step Wall: 17522.4, 0.0089278/step, 17.0719 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43116000 1868.1809 10292.2685 6880.7368 81.5119 -67648.1826 -687.5571 0.0000 0.0000 22049.2651 -27163.7766 311.5893 -49213.0417 -26993.5391 310.1203 -381.3558 -356.1408 311292.5508 3.9194 4.2598 PRESSURE: 43116500 527.842 307.755 163.278 307.755 75.3425 -134.124 163.278 -134.124 742.124 GPRESSURE: 43116500 537.326 282.768 155.892 253.618 206.282 -88.5028 54.7222 180.044 703.474 PRESSAVG: 43116500 4.33791 19.295 -49.6263 19.295 -72.7672 23.2831 -49.6263 23.2831 12.768 GPRESSAVG: 43116500 5.29013 21.0459 -49.6908 22.3211 -70.3089 22.2575 -49.0234 26.0186 12.6418 TIMING: 43116500 CPU: 17527, 0.00911634/step Wall: 17527, 0.00911634/step, 17.4312 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43116500 1830.7830 10163.3928 6833.4894 72.0370 -67393.4792 -641.2479 0.0000 0.0000 21832.9935 -27302.0313 308.5331 -49135.0248 -27126.8686 309.1144 448.4362 482.3607 312608.4852 -18.5538 -17.4590 PRESSURE: 43117000 23.8423 120.673 -198.135 120.673 34.0656 -30.1368 -198.135 -30.1368 263.253 GPRESSURE: 43117000 122.491 223.513 -81.4558 4.50043 31.2086 -160.511 -159.888 -115.865 190.224 PRESSAVG: 43117000 -31.0102 72.1533 33.9853 72.1533 -11.0724 8.21032 33.9853 8.21032 -22.0474 GPRESSAVG: 43117000 -31.1541 72.1152 34.5168 71.0746 -10.5469 8.82774 33.3153 5.67816 -20.2401 TIMING: 43117000 CPU: 17531.4, 0.00899309/step Wall: 17531.4, 0.00899309/step, 17.1943 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43117000 1803.3266 10423.8959 6865.0958 93.0090 -67600.2251 -659.5311 0.0000 0.0000 21911.4052 -27163.0236 309.6411 -49074.4288 -27001.8155 309.7870 107.0536 114.6413 312444.1613 -21.3767 -20.6470 LDB: ============= START OF LOAD BALANCING ============== 17536.1 LDB: ============== END OF LOAD BALANCING =============== 17536.1 LDB: =============== DONE WITH MIGRATION ================ 17536.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17536.4 LDB: Largest compute 2597 load 0.037542 is 12.5% of average load 0.300434 LDB: Average compute 0.011329 is 3.8% of average load 0.300434 LDB: TIME 17536.4 LOAD: AVG 0.300434 MAX 0.326096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17536.4 LOAD: AVG 0.300434 MAX 0.326096 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17536.4 LOAD: AVG 0.300434 MAX 0.318302 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17536.4 LDB: =============== DONE WITH MIGRATION ================ 17536.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43117500 -206.737 -75.7366 135.419 -75.7366 -169.842 -139.14 135.419 -139.14 183.899 GPRESSURE: 43117500 -201.197 -347.861 95.5948 -10.6132 -253.731 58.1329 135.208 -77.181 252.306 PRESSAVG: 43117500 0.0494989 9.23937 -32.2124 9.23937 -40.1677 -10.7813 -32.2124 -10.7813 29.6313 GPRESSAVG: 43117500 -2.23893 6.2534 -34.4565 8.68403 -42.1588 -9.52775 -31.5005 -13.2453 30.9624 TIMING: 43117500 CPU: 17535.9, 0.00892028/step Wall: 17535.9, 0.00892028/step, 17.0538 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43117500 1847.5917 10416.1401 6872.4385 74.7332 -67741.0842 -637.4222 0.0000 0.0000 21774.4995 -27393.1035 307.7064 -49167.6030 -27233.8293 310.5443 -64.2268 -67.5405 313323.2318 -3.4956 -4.4785 PRESSURE: 43118000 -153.392 148.306 226.672 148.306 -513.897 -403.455 226.672 -403.455 408.804 GPRESSURE: 43118000 -158.29 209.337 285.312 156.875 -401.641 -447.56 236.55 -381.129 326.371 PRESSAVG: 43118000 12.6909 -18.6503 36.9431 -18.6503 -30.5347 -14.6513 36.9431 -14.6513 -27.6155 GPRESSAVG: 43118000 12.8243 -17.7792 38.9782 -17.5154 -31.4777 -15.5894 35.9609 -13.6525 -30.0822 TIMING: 43118000 CPU: 17540.4, 0.00891154/step Wall: 17540.4, 0.00891154/step, 17.0359 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43118000 1875.0085 10288.1864 6871.2609 79.6223 -67352.9919 -847.3351 0.0000 0.0000 22036.7401 -27049.5088 311.4123 -49086.2489 -26878.6537 310.5366 -86.1617 -77.8536 310403.4932 -15.1531 -16.2452 PRESSURE: 43118500 -101.41 291.29 149.791 291.29 107.988 201.058 149.791 201.058 -379.646 GPRESSURE: 43118500 2.95652 139.267 108.163 303.965 34.7755 306.001 -67.6697 174.033 -378.374 PRESSAVG: 43118500 -5.32881 8.96954 37.8769 8.96954 -5.34369 22.4435 37.8769 22.4435 -7.66285 GPRESSAVG: 43118500 -5.28031 9.42696 36.8576 9.22372 -5.54326 21.4105 39.881 20.2419 -6.81587 TIMING: 43118500 CPU: 17544.8, 0.00896588/step Wall: 17544.8, 0.00896588/step, 17.1385 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43118500 1859.7232 10355.5109 6840.7538 89.0897 -67548.0874 -642.3738 0.0000 0.0000 21826.2886 -27219.0951 308.4383 -49045.3837 -27052.6542 310.9220 -124.3557 -113.5473 312212.7895 -6.1118 -5.8798 LDB: ============= START OF LOAD BALANCING ============== 17550.4 LDB: ============== END OF LOAD BALANCING =============== 17550.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17550.4 LDB: ============= START OF LOAD BALANCING ============== 17550.7 LDB: Largest compute 2597 load 0.038554 is 12.8% of average load 0.301118 LDB: Average compute 0.011352 is 3.8% of average load 0.301118 LDB: TIME 17550.7 LOAD: AVG 0.301118 MAX 0.330429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17550.7 LOAD: AVG 0.301118 MAX 0.330429 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17550.8 LOAD: AVG 0.301118 MAX 0.318538 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17550.8 LDB: =============== DONE WITH MIGRATION ================ 17550.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43119000 -96.0171 -126.47 217.325 -126.47 97.7808 578.87 217.325 578.87 226.426 GPRESSURE: 43119000 14.851 26.3009 310.394 -103.255 142.644 540.842 222.908 338.772 134.44 PRESSAVG: 43119000 -44.4662 -68.5187 94.449 -68.5187 51.2217 68.6217 94.449 68.6217 -1.71264 GPRESSAVG: 43119000 -43.2444 -68.1694 93.0851 -68.7137 50.7208 68.8253 95.1014 68.34 0.95608 TIMING: 43119000 CPU: 17549.4, 0.00900732/step Wall: 17549.4, 0.00900732/step, 17.2165 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43119000 1876.1388 10398.8030 6859.6122 80.7272 -67773.2012 -666.6009 0.0000 0.0000 22060.6185 -27163.9023 311.7497 -49224.5208 -26991.5109 310.7033 76.0633 97.3117 311252.7929 1.6809 2.8108 PRESSURE: 43119500 -424.103 -40.6941 -206.596 -40.6941 -785.468 -126.243 -206.596 -126.243 -244.299 GPRESSURE: 43119500 -326.173 104.512 -16.2256 117.813 -781.984 -306.367 -165.291 -269.156 -256.689 PRESSAVG: 43119500 1.31753 18.0459 -5.03876 18.0459 28.7566 -46.7624 -5.03876 -46.7624 0.752312 GPRESSAVG: 43119500 2.24723 19.1812 -4.21619 17.6028 25.2095 -45.3964 -5.40784 -45.4722 1.55835 TIMING: 43119500 CPU: 17553.9, 0.00900517/step Wall: 17553.9, 0.00900517/step, 17.2111 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43119500 1904.4605 10492.0147 6860.3477 81.6062 -68084.1154 -466.9353 0.0000 0.0000 21924.0829 -27288.5388 309.8203 -49212.6217 -27109.5750 310.4206 -484.6235 -454.9486 311404.3425 10.2755 9.6717 WRITING COORDINATES TO DCD FILE AT STEP 43120000 WRITING COORDINATES TO RESTART FILE AT STEP 43120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43120000 258.682 329.844 20.6171 329.844 -51.0147 -19.7312 20.6171 -19.7312 274.546 GPRESSURE: 43120000 408.711 236.449 5.67637 277.349 -54.8945 120.288 105.704 -129.126 241.649 PRESSAVG: 43120000 31.5394 54.7231 15.5941 54.7231 -24.4475 3.88282 15.5941 3.88282 3.7894 GPRESSAVG: 43120000 30.1538 53.0892 15.552 57.2942 -22.1232 1.08032 15.5209 3.14336 3.45012 TIMING: 43120000 CPU: 17558.4, 0.00906994/step Wall: 17558.4, 0.00906995/step, 17.3337 hours remaining, 3726.070312 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: 43120000 1848.2340 10232.4416 6840.0334 75.3630 -67967.8838 -427.8843 0.0000 0.0000 22117.0287 -27282.6675 312.5469 -49399.6961 -27101.9699 310.2505 160.7378 198.4885 312103.9525 3.6271 3.8269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43120000 PRESSURE: 43120500 -253.377 333.49 124.829 333.49 -725.763 199.224 124.829 199.224 -365.04 GPRESSURE: 43120500 -350.533 181.782 359.709 73.4067 -610.515 194.438 330.007 213.416 -233.192 PRESSAVG: 43120500 -109.808 -19.1205 47.8408 -19.1205 71.307 0.888017 47.8408 0.888017 -6.50206 GPRESSAVG: 43120500 -108.933 -18.5262 47.2152 -18.8275 72.4809 0.774039 49.5251 0.798043 -7.33861 TIMING: 43120500 CPU: 17562.9, 0.00895749/step Wall: 17562.9, 0.00895749/step, 17.1175 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43120500 1877.8605 10217.0403 6802.1664 89.8136 -67591.8658 -659.3582 0.0000 0.0000 21885.4413 -27378.9020 309.2742 -49264.3433 -27199.0263 309.6864 -448.0599 -398.0801 311469.9540 -15.0009 -14.5969 LDB: ============= START OF LOAD BALANCING ============== 17564.8 LDB: ============== END OF LOAD BALANCING =============== 17564.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17564.8 LDB: ============= START OF LOAD BALANCING ============== 17565.2 LDB: Largest compute 136 load 0.039166 is 13.0% of average load 0.300256 LDB: Average compute 0.011356 is 3.8% of average load 0.300256 LDB: TIME 17565.2 LOAD: AVG 0.300256 MAX 0.325235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17565.2 LOAD: AVG 0.300256 MAX 0.325235 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17565.2 LOAD: AVG 0.300256 MAX 0.318261 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17565.2 LDB: =============== DONE WITH MIGRATION ================ 17565.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43121000 605.196 170.038 -62.571 170.038 61.5647 140.219 -62.571 140.219 -141.367 GPRESSURE: 43121000 586.672 119.124 89.2846 70.0813 187.794 175.511 -177.72 311.49 -235.178 PRESSAVG: 43121000 -3.98457 -1.20462 12.2636 -1.20462 16.5675 -97.7281 12.2636 -97.7281 -21.7428 GPRESSAVG: 43121000 -3.12385 -2.02722 11.2197 0.430319 17.6186 -97.3615 10.8597 -98.0958 -21.9938 TIMING: 43121000 CPU: 17567.3, 0.00895218/step Wall: 17567.3, 0.00895218/step, 17.1061 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43121000 1872.7263 10354.3960 6841.3138 85.8935 -67830.3440 -528.1147 0.0000 0.0000 21949.1588 -27254.9702 310.1746 -49204.1290 -27080.6467 309.7183 175.1315 179.7628 310499.5071 -3.0533 -2.4997 PRESSURE: 43121500 6.79228 327.224 -6.0516 327.224 89.8657 150.115 -6.0516 150.115 -898.761 GPRESSURE: 43121500 -17.1128 251.982 -29.8842 354.08 83.5913 58.9809 51.8961 248.286 -760.543 PRESSAVG: 43121500 38.0067 16.8712 17.4524 16.8712 -17.3609 -2.50668 17.4524 -2.50668 20.9501 GPRESSAVG: 43121500 35.5429 16.1839 17.5168 12.7043 -14.2103 -2.06242 17.4574 -3.3267 21.1529 TIMING: 43121500 CPU: 17571.8, 0.00886093/step Wall: 17571.8, 0.00886093/step, 16.9305 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43121500 1917.5776 10374.6759 6787.8153 81.2562 -67673.5516 -691.1311 0.0000 0.0000 21817.7145 -27385.6431 308.3171 -49203.3576 -27216.8440 309.9063 -267.3675 -231.3549 311244.0563 13.8653 14.1618 PRESSURE: 43122000 -608.997 61.7533 108.975 61.7533 -323.443 178.196 108.975 178.196 -598.921 GPRESSURE: 43122000 -725.095 -51.9362 71.5041 4.33319 -389.195 119.548 249.116 25.9359 -398.095 PRESSAVG: 43122000 -29.9761 -5.85737 4.46056 -5.85737 39.4813 60.4963 4.46056 60.4963 -12.4503 GPRESSAVG: 43122000 -31.3748 -6.20663 4.28136 -7.20249 37.9119 60.8294 3.43095 59.494 -11.4293 TIMING: 43122000 CPU: 17576.2, 0.00885541/step Wall: 17576.2, 0.00885541/step, 16.9188 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43122000 1941.8042 10339.2637 6827.9706 95.7782 -67910.1400 -532.2995 0.0000 0.0000 21849.3154 -27388.3074 308.7637 -49237.6228 -27227.5459 309.4665 -510.4538 -504.1282 311255.3869 -0.9817 -1.6307 LDB: ============= START OF LOAD BALANCING ============== 17579 LDB: ============== END OF LOAD BALANCING =============== 17579 LDB: =============== DONE WITH MIGRATION ================ 17579 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17579.4 LDB: Largest compute 137 load 0.037266 is 12.4% of average load 0.299866 LDB: Average compute 0.011331 is 3.8% of average load 0.299866 LDB: TIME 17579.4 LOAD: AVG 0.299866 MAX 0.329232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17579.4 LOAD: AVG 0.299866 MAX 0.329232 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17579.4 LOAD: AVG 0.299866 MAX 0.317727 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17579.4 LDB: =============== DONE WITH MIGRATION ================ 17579.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43122500 -44.3619 22.4445 -99.0337 22.4445 142.821 -9.10093 -99.0337 -9.10093 14.6186 GPRESSURE: 43122500 -68.5698 -195.332 -283.615 45.5161 106.959 -188.728 171.582 -14.7479 166.881 PRESSAVG: 43122500 25.5581 -17.4228 69.9524 -17.4228 -3.88454 -10.0706 69.9524 -10.0706 -12.6406 GPRESSAVG: 43122500 27.218 -17.1096 70.8385 -14.4464 -4.89144 -11.1206 70.3993 -9.28688 -10.3983 TIMING: 43122500 CPU: 17580.6, 0.00888344/step Wall: 17580.6, 0.00888344/step, 16.9711 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43122500 1860.1365 10423.9244 6830.8434 80.2159 -67993.2947 -607.5702 0.0000 0.0000 21967.8720 -27437.8727 310.4391 -49405.7446 -27276.1145 309.3745 37.6927 68.4234 310794.5767 3.0110 3.9761 PRESSURE: 43123000 -388.964 49.232 -22.2227 49.232 42.4688 322.229 -22.2227 322.229 -95.9782 GPRESSURE: 43123000 -389.502 -166.529 -45.1196 -1.24607 84.5172 361.048 -329.795 222.413 -23.3297 PRESSAVG: 43123000 57.8519 22.5706 10.8517 22.5706 -45.0839 44.1081 10.8517 44.1081 -23.926 GPRESSAVG: 43123000 57.4739 23.6495 12.9011 22.4844 -42.5805 44.189 10.5288 44.3746 -24.34 TIMING: 43123000 CPU: 17585.1, 0.00885937/step Wall: 17585.1, 0.00885937/step, 16.9239 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43123000 1856.3271 10279.6687 6829.9704 84.2663 -67663.8071 -603.9093 0.0000 0.0000 21808.4846 -27408.9993 308.1867 -49217.4838 -27235.5790 309.4722 -147.4912 -109.4382 310899.3989 -3.7193 -3.1489 PRESSURE: 43123500 627.826 -78.848 189.452 -78.848 18.4911 -19.1804 189.452 -19.1804 439.979 GPRESSURE: 43123500 588.985 98.9809 230.361 -49.2453 61.1901 -0.835838 243.382 -152.337 470.811 PRESSAVG: 43123500 -14.8194 -42.083 25.8333 -42.083 1.86455 40.5023 25.8333 40.5023 2.7433 GPRESSAVG: 43123500 -14.9901 -42.1928 26.9964 -42.6978 1.0371 38.4208 25.8147 41.6363 2.18867 TIMING: 43123500 CPU: 17589.5, 0.0088674/step Wall: 17589.5, 0.0088674/step, 16.938 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43123500 1849.6677 10272.2855 6853.1225 83.0200 -67850.0476 -353.1120 0.0000 0.0000 21858.0256 -27287.0383 308.8868 -49145.0639 -27112.6502 309.4654 362.0988 373.6620 312123.8893 -3.4039 -3.9214 LDB: ============= START OF LOAD BALANCING ============== 17593.2 LDB: ============== END OF LOAD BALANCING =============== 17593.2 LDB: =============== DONE WITH MIGRATION ================ 17593.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17593.6 LDB: Largest compute 90 load 0.037611 is 12.5% of average load 0.300635 LDB: Average compute 0.011333 is 3.8% of average load 0.300635 LDB: TIME 17593.6 LOAD: AVG 0.300635 MAX 0.319867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17593.6 LOAD: AVG 0.300635 MAX 0.319867 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17593.6 LOAD: AVG 0.300635 MAX 0.318563 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17593.6 LDB: =============== DONE WITH MIGRATION ================ 17593.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43124000 -662.623 56.6355 -90.8305 56.6355 -215.003 -73.337 -90.8305 -73.337 301.167 GPRESSURE: 43124000 -578.667 -100.568 -60.3706 75.1022 -161.331 -54.4105 36.259 20.8899 293.864 PRESSAVG: 43124000 -28.0278 -14.2852 -2.54823 -14.2852 -40.3028 -47.4742 -2.54823 -47.4742 -30.6236 GPRESSAVG: 43124000 -28.3056 -12.2461 -2.85032 -15.4189 -39.5537 -48.9507 0.879159 -46.7888 -30.8834 TIMING: 43124000 CPU: 17594, 0.00891047/step Wall: 17594, 0.00891047/step, 17.019 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43124000 1895.0706 10401.6104 6813.8006 79.1458 -67778.2501 -526.7351 0.0000 0.0000 22245.1461 -26870.2117 314.3574 -49115.3578 -26701.5712 311.1917 -192.1533 -148.7111 311882.4605 -32.9847 -32.9142 PRESSURE: 43124500 -79.1655 139.342 -167.654 139.342 189.435 121.87 -167.654 121.87 183.303 GPRESSURE: 43124500 39.5377 76.1299 -124.278 146.079 141.825 84.6439 -159.684 153.605 143.152 PRESSAVG: 43124500 57.8178 -6.05806 -18.0307 -6.05806 -10.1754 2.66928 -18.0307 2.66928 -0.0490408 GPRESSAVG: 43124500 55.5887 -4.22193 -18.1942 -3.62609 -11.4811 2.18213 -21.883 5.76614 0.233052 TIMING: 43124500 CPU: 17598.4, 0.0088815/step Wall: 17598.4, 0.0088815/step, 16.9624 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43124500 1883.6868 10380.8201 6854.1809 93.2725 -67913.5782 -570.1661 0.0000 0.0000 22188.4544 -27083.3297 313.5563 -49271.7841 -26907.1790 312.4171 97.8573 108.1717 310291.9979 15.8644 14.7802 WRITING COORDINATES TO DCD FILE AT STEP 43125000 WRITING COORDINATES TO RESTART FILE AT STEP 43125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43125000 -148.71 -43.1717 60.5156 -43.1717 -590.533 -22.6453 60.5156 -22.6453 -389.32 GPRESSURE: 43125000 -203.032 161.524 132.563 147.485 -442.185 31.6158 80.5043 -7.64265 -446.32 PRESSAVG: 43125000 6.79508 37.6362 -24.9436 37.6362 -16.7759 -23.38 -24.9436 -23.38 2.15384 GPRESSAVG: 43125000 6.98702 41.6237 -25.3481 39.0948 -18.2607 -22.6797 -23.9047 -23.4715 2.40141 TIMING: 43125000 CPU: 17602.9, 0.00894254/step Wall: 17602.9, 0.00894254/step, 17.0778 hours remaining, 3726.070312 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: 43125000 1833.3791 10489.9846 6900.5650 99.0888 -67383.1731 -811.2905 0.0000 0.0000 21927.4305 -26944.0156 309.8676 -48871.4461 -26769.9978 311.6613 -376.1878 -363.8456 311808.8319 -2.6090 -2.9574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43125000 LDB: ============= START OF LOAD BALANCING ============== 17607.5 LDB: ============== END OF LOAD BALANCING =============== 17607.5 LDB: =============== DONE WITH MIGRATION ================ 17607.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17607.8 LDB: Largest compute 280 load 0.038108 is 12.7% of average load 0.300671 LDB: Average compute 0.011331 is 3.8% of average load 0.300671 LDB: TIME 17607.8 LOAD: AVG 0.300671 MAX 0.32202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17607.8 LOAD: AVG 0.300671 MAX 0.32202 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17607.8 LOAD: AVG 0.300671 MAX 0.317837 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17607.8 LDB: =============== DONE WITH MIGRATION ================ 17607.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43125500 -176.057 242.639 -277.092 242.639 -124.234 173.002 -277.092 173.002 88.7087 GPRESSURE: 43125500 -159.018 396.076 -262.234 317.493 41.2804 151.879 -238.661 240.224 -86.5396 PRESSAVG: 43125500 69.7566 48.5019 -17.0913 48.5019 -0.908783 33.4211 -17.0913 33.4211 -14.8088 GPRESSAVG: 43125500 71.1295 49.1146 -15.0911 48.8772 -1.39028 33.2636 -15.9676 33.2787 -15.2129 TIMING: 43125500 CPU: 17607.3, 0.00890655/step Wall: 17607.3, 0.00890655/step, 17.0078 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43125500 1883.4796 10364.3330 6896.7377 93.1312 -67948.4508 -444.6023 0.0000 0.0000 21995.1025 -27160.2691 310.8239 -49155.3715 -26988.8584 311.1706 -70.5274 -68.0923 312403.4485 18.0130 18.1754 PRESSURE: 43126000 -626.355 397.461 -78.5237 397.461 -428.338 168.381 -78.5237 168.381 22.9498 GPRESSURE: 43126000 -494.151 327.013 -183.553 303.77 -491.715 126.836 -181.235 157.14 -59.2566 PRESSAVG: 43126000 -3.47543 22.6001 20.787 22.6001 36.0373 -35.3529 20.787 -35.3529 11.4365 GPRESSAVG: 43126000 -2.88436 23.3741 20.4597 20.7619 34.7207 -35.0745 20.3621 -36.9064 9.62051 TIMING: 43126000 CPU: 17611.8, 0.0089106/step Wall: 17611.8, 0.0089106/step, 17.0143 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43126000 1924.0169 10321.7095 6832.9104 60.5744 -67674.2879 -622.3670 0.0000 0.0000 21912.5497 -27244.8940 309.6573 -49157.4437 -27079.2053 309.9120 -343.9144 -348.3742 314535.7010 14.6661 13.8189 PRESSURE: 43126500 -3.02128 46.2205 -14.6479 46.2205 -461.535 400.46 -14.6479 400.46 94.1622 GPRESSURE: 43126500 -39.8279 271.67 127.408 60.9024 -378.012 436.785 -61.4978 429.667 56.7099 PRESSAVG: 43126500 9.16917 -35.6399 18.8268 -35.6399 11.502 -85.5593 18.8268 -85.5593 -9.26518 GPRESSAVG: 43126500 8.91634 -37.1719 18.7251 -35.3277 12.5557 -86.1116 19.2492 -86.2738 -9.08167 TIMING: 43126500 CPU: 17616.3, 0.0089483/step Wall: 17616.3, 0.0089483/step, 17.085 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43126500 1841.2865 10335.8842 6857.5716 78.7274 -67650.6868 -589.8089 0.0000 0.0000 21979.8266 -27147.1994 310.6080 -49127.0260 -26974.5710 310.3922 -123.4647 -120.3766 312356.7710 3.8020 4.1301 LDB: ============= START OF LOAD BALANCING ============== 17621.8 LDB: ============== END OF LOAD BALANCING =============== 17621.8 LDB: =============== DONE WITH MIGRATION ================ 17621.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17622.2 LDB: Largest compute 104 load 0.040351 is 13.4% of average load 0.300876 LDB: Average compute 0.011368 is 3.8% of average load 0.300876 LDB: TIME 17622.2 LOAD: AVG 0.300876 MAX 0.324686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17622.2 LOAD: AVG 0.300876 MAX 0.324686 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17622.2 LOAD: AVG 0.300876 MAX 0.318894 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17622.2 LDB: =============== DONE WITH MIGRATION ================ 17622.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43127000 387.099 76.1902 174.654 76.1902 264.683 416.695 174.654 416.695 119.235 GPRESSURE: 43127000 429.843 159.903 311.788 -20.3432 248.329 421.099 285.64 256.178 93.8527 PRESSAVG: 43127000 -10.6265 -28.7439 -60.7837 -28.7439 14.7319 -0.927045 -60.7837 -0.927045 19.4041 GPRESSAVG: 43127000 -11.0781 -29.8196 -61.989 -28.5862 15.5191 -1.78226 -62.9354 -0.492609 18.1158 TIMING: 43127000 CPU: 17620.8, 0.00903098/step Wall: 17620.8, 0.00903098/step, 17.2416 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43127000 1872.5635 10305.6426 6878.5085 79.2032 -67727.5595 -665.8174 0.0000 0.0000 22044.3178 -27213.1413 311.5194 -49257.4591 -27045.2134 311.5633 257.0055 257.3417 310190.3811 7.8365 7.5189 PRESSURE: 43127500 -450.411 -288.455 -56.4383 -288.455 -687.051 32.114 -56.4383 32.114 -1144.48 GPRESSURE: 43127500 -472.866 -286.837 -117.238 -329.991 -715.509 16.3938 49.1302 -59.2974 -1004.86 PRESSAVG: 43127500 1.4265 7.9395 23.5515 7.9395 11.896 -67.5404 23.5515 -67.5404 7.53891 GPRESSAVG: 43127500 1.8052 8.79293 24.0716 8.5079 11.7856 -67.1533 21.9514 -68.4494 8.50554 TIMING: 43127500 CPU: 17625.2, 0.00891725/step Wall: 17625.2, 0.00891725/step, 17.0233 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43127500 1901.9865 10491.2765 6818.1860 87.0718 -67765.6432 -672.3271 0.0000 0.0000 22012.3602 -27127.0892 311.0678 -49139.4494 -26951.5261 311.1043 -760.6480 -731.0779 310894.9609 6.9538 7.3655 PRESSURE: 43128000 -533.313 -372.932 82.3109 -372.932 114.943 189.488 82.3109 189.488 86.5818 GPRESSURE: 43128000 -414.247 -327.03 270.238 -283.075 31.4941 41.2081 61.6343 -60.2786 117.234 PRESSAVG: 43128000 65.4354 -14.5703 78.0727 -14.5703 -12.8805 -49.7032 78.0727 -49.7032 4.36027 GPRESSAVG: 43128000 65.2044 -15.5737 79.0357 -16.903 -12.5628 -50.5787 80.4779 -51.9583 4.69813 TIMING: 43128000 CPU: 17629.7, 0.00900224/step Wall: 17629.7, 0.00900224/step, 17.1843 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43128000 1894.0319 10338.1796 6807.1932 86.2685 -67701.6607 -666.9136 0.0000 0.0000 21970.5157 -27272.3855 310.4765 -49242.9011 -27098.2388 310.7571 -110.5961 -88.5063 310215.0133 18.9717 19.1133 PRESSURE: 43128500 69.128 24.9287 188.492 24.9287 298.72 31.2978 188.492 31.2978 -410.605 GPRESSURE: 43128500 123.861 123.693 200.272 -18.9699 233.842 83.0192 116.603 82.8962 -392.241 PRESSAVG: 43128500 -6.04639 -12.2285 37.6455 -12.2285 19.4853 -48.0531 37.6455 -48.0531 18.9268 GPRESSAVG: 43128500 -6.80506 -13.0636 36.6911 -10.5065 21.158 -47.7869 38.2326 -46.7174 18.9881 TIMING: 43128500 CPU: 17634.2, 0.00902149/step Wall: 17634.2, 0.00902149/step, 17.2198 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43128500 1875.0187 10350.8022 6810.2647 101.9541 -67734.2238 -556.9218 0.0000 0.0000 21874.9204 -27278.1855 309.1255 -49153.1059 -27102.9513 310.3178 -14.2522 -11.5129 311273.0997 10.7886 11.1137 LDB: ============= START OF LOAD BALANCING ============== 17636.2 LDB: ============== END OF LOAD BALANCING =============== 17636.2 LDB: =============== DONE WITH MIGRATION ================ 17636.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17636.5 LDB: Largest compute 139 load 0.035946 is 12.0% of average load 0.299969 LDB: Average compute 0.011343 is 3.8% of average load 0.299969 LDB: TIME 17636.6 LOAD: AVG 0.299969 MAX 0.32408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17636.6 LOAD: AVG 0.299969 MAX 0.32408 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17636.6 LOAD: AVG 0.299969 MAX 0.317828 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17636.6 LDB: =============== DONE WITH MIGRATION ================ 17636.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43129000 381.111 -70.5662 524.268 -70.5662 -46.3025 100.101 524.268 100.101 -360.169 GPRESSURE: 43129000 290.526 -345.279 599.556 -19.2845 34.3236 151.893 540.108 55.3931 -422.335 PRESSAVG: 43129000 -47.0193 -29.3322 55.6434 -29.3322 46.5205 -25.2661 55.6434 -25.2661 11.2681 GPRESSAVG: 43129000 -47.3545 -29.4202 53.0792 -26.4274 46.678 -26.722 56.6911 -25.8768 10.7639 TIMING: 43129000 CPU: 17638.7, 0.0089411/step Wall: 17638.7, 0.0089411/step, 17.0651 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43129000 1865.7386 10219.6484 6779.1995 80.4596 -67634.8954 -578.3982 0.0000 0.0000 22026.9172 -27241.3303 311.2735 -49268.2475 -27057.5904 309.6983 -8.4537 -32.4954 310778.2208 3.5898 3.3624 PRESSURE: 43129500 -570.73 119.585 -221.461 119.585 -285.874 -366.116 -221.461 -366.116 -340.991 GPRESSURE: 43129500 -483.639 209.142 -143.651 192.221 -310.741 -623.631 65.8725 -216.611 -341.446 PRESSAVG: 43129500 51.8993 -18.9332 -24.7514 -18.9332 -89.7069 -3.84974 -24.7514 -3.84974 -13.4383 GPRESSAVG: 43129500 52.8371 -18.6937 -23.6476 -18.8658 -89.4554 -5.47157 -27.1488 -3.50103 -13.2484 TIMING: 43129500 CPU: 17643.2, 0.00894721/step Wall: 17643.2, 0.00894721/step, 17.0755 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43129500 1884.8906 10331.9956 6861.9421 78.7782 -67947.4207 -532.3908 0.0000 0.0000 21776.6161 -27545.5889 307.7364 -49322.2050 -27373.4153 310.1472 -399.1983 -378.6086 310857.6541 -17.0820 -16.6222 WRITING COORDINATES TO DCD FILE AT STEP 43130000 WRITING COORDINATES TO RESTART FILE AT STEP 43130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43130000 503.511 -234.844 -67.6039 -234.844 -68.166 -148.691 -67.6039 -148.691 567.425 GPRESSURE: 43130000 507.492 -67.5408 -21.6073 -401.737 -91.3823 -187.129 -107.149 -232.029 587.485 PRESSAVG: 43130000 -27.0391 -48.4995 -24.2817 -48.4995 -15.2013 -38.8437 -24.2817 -38.8437 -25.7658 GPRESSAVG: 43130000 -26.892 -50.3704 -25.6479 -49.4742 -12.3902 -37.409 -24.1755 -40.3711 -27.632 TIMING: 43130000 CPU: 17647.7, 0.00895333/step Wall: 17647.7, 0.00895333/step, 17.0859 hours remaining, 3726.070312 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: 43130000 1894.4357 10352.5040 6825.5732 79.6701 -68029.8265 -438.3666 0.0000 0.0000 22070.0596 -27245.9504 311.8832 -49316.0100 -27073.2858 308.9461 334.2564 334.5315 310589.7420 -22.6687 -22.3048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43130000 LDB: ============= START OF LOAD BALANCING ============== 17650.5 LDB: ============== END OF LOAD BALANCING =============== 17650.5 LDB: =============== DONE WITH MIGRATION ================ 17650.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17650.9 LDB: Largest compute 104 load 0.039108 is 13.0% of average load 0.299960 LDB: Average compute 0.011327 is 3.8% of average load 0.299960 LDB: TIME 17650.9 LOAD: AVG 0.29996 MAX 0.323351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17650.9 LOAD: AVG 0.29996 MAX 0.323351 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17650.9 LOAD: AVG 0.29996 MAX 0.316131 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17650.9 LDB: =============== DONE WITH MIGRATION ================ 17650.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43130500 436.26 -345.62 246.135 -345.62 -213.475 -244.106 246.135 -244.106 433.653 GPRESSURE: 43130500 245.69 -224.868 393.911 -218.267 53.9111 -52.5182 359.965 -251.145 386.537 PRESSAVG: 43130500 -2.62487 -45.6164 -26.9797 -45.6164 -4.35885 -61.6812 -26.9797 -61.6812 -17.6901 GPRESSAVG: 43130500 -3.28742 -45.4539 -25.6487 -46.2953 -4.96364 -61.968 -25.7799 -63.6425 -17.6838 TIMING: 43130500 CPU: 17652.1, 0.00890794/step Wall: 17652.1, 0.00890793/step, 16.9981 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43130500 1893.2554 10401.1782 6806.6890 84.4964 -67879.0983 -419.1601 0.0000 0.0000 21908.1903 -27204.4491 309.5957 -49112.6394 -27032.5418 310.3451 218.8125 228.7127 311531.7748 -8.2246 -8.6450 PRESSURE: 43131000 -504.19 107.3 -336.594 107.3 494.163 -97.3105 -336.594 -97.3105 -462.747 GPRESSURE: 43131000 -358.884 272.06 -337.289 102.392 344.849 -260.68 -259.347 -36.0055 -429.233 PRESSAVG: 43131000 5.48697 -21.2208 42.9603 -21.2208 -73.7196 -65.4905 42.9603 -65.4905 -8.82435 GPRESSAVG: 43131000 5.64855 -24.1614 43.2342 -19.9759 -76.3189 -67.1595 43.6941 -67.8939 -8.88984 TIMING: 43131000 CPU: 17656.6, 0.00897983/step Wall: 17656.6, 0.00897983/step, 17.134 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43131000 1841.0325 10328.3657 6842.5720 77.7825 -67849.6977 -464.1189 0.0000 0.0000 22030.8661 -27193.1978 311.3293 -49224.0639 -27008.8804 310.7921 -157.5913 -147.7556 312179.5514 -25.6857 -26.5201 PRESSURE: 43131500 -336.649 53.9805 46.9295 53.9805 -186.112 -116.172 46.9295 -116.172 348.794 GPRESSURE: 43131500 -166.4 -75.2362 -129.085 241.107 -298.95 -55.7029 101.159 -141.593 350.37 PRESSAVG: 43131500 38.3932 -9.37758 94.2001 -9.37758 -72.1588 11.3436 94.2001 11.3436 -9.06838 GPRESSAVG: 43131500 38.7171 -8.00962 94.6251 -10.4726 -70.4554 11.103 93.5182 11.5582 -7.50507 TIMING: 43131500 CPU: 17661, 0.00888198/step Wall: 17661, 0.00888198/step, 16.9461 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43131500 1868.8320 10396.1967 6842.1060 84.1067 -67465.7517 -667.2760 0.0000 0.0000 21999.3577 -26942.4286 310.8840 -48941.7863 -26770.8813 311.3648 -57.9890 -38.3268 312343.5175 -14.2780 -13.0811 LDB: ============= START OF LOAD BALANCING ============== 17664.8 LDB: ============== END OF LOAD BALANCING =============== 17664.8 LDB: =============== DONE WITH MIGRATION ================ 17664.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17665.1 LDB: Largest compute 2520 load 0.038867 is 13.0% of average load 0.299847 LDB: Average compute 0.011302 is 3.8% of average load 0.299847 LDB: TIME 17665.1 LOAD: AVG 0.299847 MAX 0.320565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17665.1 LOAD: AVG 0.299847 MAX 0.320565 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17665.1 LOAD: AVG 0.299847 MAX 0.317751 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17665.1 LDB: =============== DONE WITH MIGRATION ================ 17665.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43132000 511.471 163.543 94.9779 163.543 47.4243 328.035 94.9779 328.035 -337.217 GPRESSURE: 43132000 485.654 -71.3694 76.2944 408.019 50.7322 351.453 178.316 299.592 -242.766 PRESSAVG: 43132000 -30.1818 24.3792 -13.2213 24.3792 -53.8453 -21.6945 -13.2213 -21.6945 10.079 GPRESSAVG: 43132000 -28.8417 24.5267 -12.38 25.292 -54.9388 -20.4272 -11.3381 -22.6035 9.95746 TIMING: 43132000 CPU: 17665.5, 0.0089686/step Wall: 17665.5, 0.00896859/step, 17.1101 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43132000 1936.1587 10458.3001 6821.2306 80.7685 -67798.3850 -561.8483 0.0000 0.0000 22014.9107 -27048.8646 311.1038 -49063.7753 -26879.9326 311.0807 73.8928 97.8732 312382.1578 -24.6494 -24.6077 PRESSURE: 43132500 328.237 -121.356 -122.184 -121.356 14.4122 -272.415 -122.184 -272.415 -184.579 GPRESSURE: 43132500 318.884 -248.493 -18.4594 -110.433 17.3981 -155.451 -125.918 -554.601 -163.887 PRESSAVG: 43132500 -0.141415 65.1892 0.061736 65.1892 -43.684 1.89392 0.061736 1.89392 7.77207 GPRESSAVG: 43132500 0.88525 64.1221 0.719559 65.9024 -43.3407 0.894923 -0.35691 2.37134 6.8749 TIMING: 43132500 CPU: 17670, 0.00895684/step Wall: 17670, 0.00895684/step, 17.0864 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43132500 1901.5732 10396.2119 6831.3524 79.9632 -67650.9902 -551.4329 0.0000 0.0000 21956.7650 -27036.5574 310.2821 -48993.3224 -26862.6320 311.5960 52.6901 57.4651 312038.5498 -12.0178 -11.8602 PRESSURE: 43133000 3.45734 -91.255 21.3194 -91.255 -569.85 24.7576 21.3194 24.7576 -362.976 GPRESSURE: 43133000 -174.693 -158.459 130.404 -146.793 -388.505 49.0353 96.5917 26.204 -276.167 PRESSAVG: 43133000 -6.62111 -18.3388 -32.0845 -18.3388 -32.3532 51.3582 -32.0845 51.3582 -24.6254 GPRESSAVG: 43133000 -9.54964 -18.7206 -33.273 -18.841 -31.566 49.8855 -29.9899 53.9599 -24.7465 TIMING: 43133000 CPU: 17674.5, 0.0089779/step Wall: 17674.5, 0.00897791/step, 17.1254 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43133000 1847.0100 10476.7114 6769.4647 92.4406 -67341.3175 -693.8925 0.0000 0.0000 21914.0758 -26935.5076 309.6789 -48849.5834 -26767.8597 311.2637 -309.7898 -279.7882 313111.3597 -21.1999 -21.9540 LDB: ============= START OF LOAD BALANCING ============== 17679.2 LDB: ============== END OF LOAD BALANCING =============== 17679.2 LDB: =============== DONE WITH MIGRATION ================ 17679.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17679.5 LDB: Largest compute 2501 load 0.036118 is 12.0% of average load 0.299997 LDB: Average compute 0.011320 is 3.8% of average load 0.299997 LDB: TIME 17679.5 LOAD: AVG 0.299997 MAX 0.330906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17679.5 LOAD: AVG 0.299997 MAX 0.330906 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17679.5 LOAD: AVG 0.299997 MAX 0.317545 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17679.5 LDB: =============== DONE WITH MIGRATION ================ 17679.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43133500 -393.375 214.857 -283.815 214.857 321.394 44.3631 -283.815 44.3631 411.273 GPRESSURE: 43133500 -243.394 345.62 -361.565 143.042 222.866 247.354 -63.2607 198.345 374.349 PRESSAVG: 43133500 20.3083 -33.16 37.3654 -33.16 -33.2774 40.9785 37.3654 40.9785 -7.75783 GPRESSAVG: 43133500 18.8228 -34.7596 37.4431 -31.3937 -33.4515 42.976 36.8804 41.7083 -9.60062 TIMING: 43133500 CPU: 17679, 0.00903016/step Wall: 17679, 0.00903016/step, 17.2238 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43133500 1881.1615 10335.8933 6804.7177 90.6340 -67952.0214 -445.0316 0.0000 0.0000 22139.6937 -27144.9527 312.8672 -49284.6465 -26971.5281 311.3446 113.0975 117.9402 312031.3861 -6.9089 -8.0765 PRESSURE: 43134000 44.8456 -606.864 -203.961 -606.864 -58.7456 220.025 -203.961 220.025 49.7955 GPRESSURE: 43134000 24.9025 -640.682 -301.014 -323.446 24.8707 186.19 -289.997 196.037 97.739 PRESSAVG: 43134000 14.8005 -106.57 2.30235 -106.57 -25.2027 81.1107 2.30235 81.1107 5.19976 GPRESSAVG: 43134000 14.8419 -107.425 1.6741 -105.546 -24.4457 81.7577 1.68296 79.7129 2.64208 TIMING: 43134000 CPU: 17683.5, 0.00889027/step Wall: 17683.5, 0.00889027/step, 16.9557 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43134000 1832.2989 10507.5382 6766.1708 90.2729 -67873.7555 -562.2030 0.0000 0.0000 21937.5038 -27302.1740 310.0099 -49239.6778 -27132.4057 310.2765 11.9651 49.1707 311537.5665 -1.7342 -2.3206 PRESSURE: 43134500 -221.471 453.718 -21.0987 453.718 -286.885 -195.088 -21.0987 -195.088 252.599 GPRESSURE: 43134500 -138.24 223.813 66.6432 389.794 -413.031 -321.802 -127.786 51.7011 333.068 PRESSAVG: 43134500 -5.13984 -43.8894 -52.0147 -43.8894 -32.3524 11.5972 -52.0147 11.5972 8.73306 GPRESSAVG: 43134500 -3.75948 -41.3907 -50.821 -44.1798 -31.6876 10.7491 -53.2119 11.7685 8.67221 TIMING: 43134500 CPU: 17687.9, 0.00890485/step Wall: 17687.9, 0.00890485/step, 16.9823 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43134500 1855.1085 10522.1996 6811.9756 81.8402 -67703.6015 -591.4741 0.0000 0.0000 21760.4814 -27263.4701 307.5084 -49023.9516 -27098.0440 310.1478 -85.2524 -72.7341 312207.5558 -9.5864 -8.9250 LDB: ============= START OF LOAD BALANCING ============== 17693.4 LDB: ============== END OF LOAD BALANCING =============== 17693.4 LDB: =============== DONE WITH MIGRATION ================ 17693.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17693.8 LDB: Largest compute 104 load 0.039587 is 13.2% of average load 0.299954 LDB: Average compute 0.011343 is 3.8% of average load 0.299954 LDB: TIME 17693.8 LOAD: AVG 0.299954 MAX 0.327042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17693.8 LOAD: AVG 0.299954 MAX 0.327042 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17693.8 LOAD: AVG 0.299954 MAX 0.317885 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17693.8 LDB: =============== DONE WITH MIGRATION ================ 17693.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43135000 WRITING COORDINATES TO RESTART FILE AT STEP 43135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43135000 114.237 -47.5714 241.804 -47.5714 268.898 -171.273 241.804 -171.273 -121.518 GPRESSURE: 43135000 142.65 -85.1056 351.474 -126.111 245.59 -176.66 99.4091 -242.205 -38.8338 PRESSAVG: 43135000 27.9279 20.636 23.6394 20.636 -38.59 -62.7359 23.6394 -62.7359 9.89609 GPRESSAVG: 43135000 28.0504 21.1354 23.9469 21.6084 -38.7779 -60.7908 24.3205 -65.2079 10.9092 TIMING: 43135000 CPU: 17692.4, 0.00895406/step Wall: 17692.4, 0.00895406/step, 17.0749 hours remaining, 3726.070312 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: 43135000 1833.6169 10240.9576 6824.5910 72.2016 -67870.2823 -422.3852 0.0000 0.0000 21718.3133 -27602.9871 306.9125 -49321.3004 -27449.4278 309.9581 87.2054 116.4686 312212.7859 -0.2553 0.0606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43135000 PRESSURE: 43135500 -41.1714 -204.902 352.44 -204.902 -557.99 -306.939 352.44 -306.939 -523.228 GPRESSURE: 43135500 -47.8555 -138.366 270.905 -130.721 -540.316 -548.251 234.354 -353.19 -459.264 PRESSAVG: 43135500 27.2452 15.8944 7.09526 15.8944 -49.8099 -54.8033 7.09526 -54.8033 -0.181837 GPRESSAVG: 43135500 26.2295 14.1313 6.23361 16.384 -46.5403 -53.6401 7.30912 -55.3532 -0.173132 TIMING: 43135500 CPU: 17696.9, 0.00892902/step Wall: 17696.9, 0.00892902/step, 17.0259 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43135500 1840.4561 10414.1393 6842.7343 73.4542 -67716.2791 -593.4190 0.0000 0.0000 21888.0347 -27250.8795 309.3109 -49138.9142 -27077.3236 308.5405 -374.1298 -349.1453 311948.0829 -7.5822 -6.8280 PRESSURE: 43136000 210.39 52.6426 158.717 52.6426 129.755 272.549 158.717 272.549 -51.2626 GPRESSURE: 43136000 334.488 -133.78 235.097 107.025 -2.94213 280.105 64.3696 331.419 -37.945 PRESSAVG: 43136000 39.7949 9.54388 22.007 9.54388 -23.2426 27.8859 22.007 27.8859 11.3088 GPRESSAVG: 43136000 38.8997 9.75854 22.007 10.6917 -23.2752 28.519 21.875 26.2767 12.7568 TIMING: 43136000 CPU: 17701.3, 0.00883741/step Wall: 17701.3, 0.00883741/step, 16.85 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43136000 1865.1299 10426.3962 6902.3850 79.6835 -67841.4811 -479.5444 0.0000 0.0000 21922.7684 -27124.6624 309.8017 -49047.4308 -26956.4016 310.2577 96.2941 97.8669 312696.0673 9.2871 9.4605 PRESSURE: 43136500 -158.596 -157.452 294.453 -157.452 -429.305 74.3582 294.453 74.3582 -355.136 GPRESSURE: 43136500 -423.131 -269.234 268.942 109.2 -235.725 112.274 298.992 322.886 -217.004 PRESSAVG: 43136500 34.6895 -12.3704 14.9269 -12.3704 -43.5047 -7.5624 14.9269 -7.5624 -3.25375 GPRESSAVG: 43136500 32.4052 -12.8599 15.7411 -12.9297 -42.4054 -8.0272 14.0384 -5.74365 -3.82441 TIMING: 43136500 CPU: 17705.7, 0.00886889/step Wall: 17705.7, 0.00886889/step, 16.9088 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43136500 1886.8126 10286.0997 6901.9368 81.9269 -67534.6602 -668.0076 0.0000 0.0000 21777.8577 -27268.0341 307.7539 -49045.8918 -27092.2276 309.7852 -314.3457 -291.9535 311289.4508 -4.0230 -4.6082 LDB: ============= START OF LOAD BALANCING ============== 17707.7 LDB: ============== END OF LOAD BALANCING =============== 17707.7 LDB: =============== DONE WITH MIGRATION ================ 17707.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17708 LDB: Largest compute 2548 load 0.037743 is 12.5% of average load 0.301500 LDB: Average compute 0.011365 is 3.8% of average load 0.301500 LDB: TIME 17708 LOAD: AVG 0.3015 MAX 0.323868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17708 LOAD: AVG 0.3015 MAX 0.323868 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17708 LOAD: AVG 0.3015 MAX 0.318921 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17708 LDB: =============== DONE WITH MIGRATION ================ 17708 Info: useSync: 1 useProxySync: 0 PRESSURE: 43137000 299.003 -389.077 144.325 -389.077 -39.0506 -121.44 144.325 -121.44 423.065 GPRESSURE: 43137000 282.158 -422.671 164.321 -348.126 -83.2044 -167.483 -30.4635 -175.713 533.777 PRESSAVG: 43137000 94.2073 22.3789 50.553 22.3789 -90.1422 -42.1174 50.553 -42.1174 9.02026 GPRESSAVG: 43137000 96.1746 22.9198 49.4501 23.0787 -92.5346 -42.6726 51.5284 -40.901 7.89173 TIMING: 43137000 CPU: 17710.2, 0.00894994/step Wall: 17710.2, 0.00894994/step, 17.0621 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43137000 1859.4103 10243.7666 6855.0786 103.4022 -67695.5872 -632.8384 0.0000 0.0000 22034.2146 -27232.5533 311.3766 -49266.7679 -27057.4155 309.9088 227.6724 244.2437 312044.1539 4.3618 3.8439 PRESSURE: 43137500 146.362 35.9901 277.993 35.9901 -322.356 -419.131 277.993 -419.131 923.226 GPRESSURE: 43137500 96.3982 107.505 142.205 -65.1737 -403.206 -264.072 261.366 -567.791 1067.22 PRESSAVG: 43137500 49.1416 57.7846 5.20993 57.7846 -59.4105 -8.74871 5.20993 -8.74871 -21.3338 GPRESSAVG: 43137500 50.7322 59.0365 6.02634 59.3574 -61.9163 -6.0353 5.65548 -11.3039 -19.2985 TIMING: 43137500 CPU: 17714.6, 0.00889137/step Wall: 17714.6, 0.00889137/step, 16.9492 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43137500 1878.2460 10439.7267 6855.4201 80.4156 -67763.9078 -469.9987 0.0000 0.0000 21994.7338 -26985.3643 310.8187 -48980.0981 -26810.0771 309.1899 249.0775 253.4716 312553.5828 -10.5342 -10.1609 PRESSURE: 43138000 -63.7713 269.466 -183.917 269.466 -146.985 -265.946 -183.917 -265.946 302.031 GPRESSURE: 43138000 120.348 40.9315 -250.151 562.031 -239.173 -174.993 -119.733 -267.069 244.271 PRESSAVG: 43138000 19.6131 33.6942 73.8992 33.6942 -15.3776 -28.7391 73.8992 -28.7391 2.76193 GPRESSAVG: 43138000 20.7694 31.9933 74.8337 33.6538 -15.8843 -30.4805 75.9407 -26.7697 2.30465 TIMING: 43138000 CPU: 17719.1, 0.00889673/step Wall: 17719.1, 0.00889673/step, 16.9582 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43138000 1889.2934 10416.4563 6875.0656 88.9554 -67794.6177 -567.0524 0.0000 0.0000 22034.8490 -27057.0504 311.3856 -49091.8994 -26887.5883 311.0842 30.4250 41.8152 311914.5597 2.3325 2.3966 LDB: ============= START OF LOAD BALANCING ============== 17721.9 LDB: ============== END OF LOAD BALANCING =============== 17721.9 LDB: =============== DONE WITH MIGRATION ================ 17721.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17722.3 LDB: Largest compute 104 load 0.037910 is 12.7% of average load 0.299331 LDB: Average compute 0.011304 is 3.8% of average load 0.299331 LDB: TIME 17722.3 LOAD: AVG 0.299331 MAX 0.325769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17722.3 LOAD: AVG 0.299331 MAX 0.325769 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17722.3 LOAD: AVG 0.299331 MAX 0.317106 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17722.3 LDB: =============== DONE WITH MIGRATION ================ 17722.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43138500 -511.958 -306.133 -60.8815 -306.133 -164.231 -167.42 -60.8815 -167.42 272.373 GPRESSURE: 43138500 -399.334 -363.381 -87.2563 -299.307 -276.158 -208.261 -190.453 -254.61 269.548 PRESSAVG: 43138500 29.9796 -53.2825 -19.5294 -53.2825 -57.1272 -35.825 -19.5294 -35.825 2.7964 GPRESSAVG: 43138500 31.5865 -53.135 -20.0489 -52.3525 -57.169 -34.4077 -21.3802 -35.909 1.7709 TIMING: 43138500 CPU: 17723.5, 0.00892509/step Wall: 17723.5, 0.00892509/step, 17.011 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43138500 1904.6298 10402.2680 6931.5289 79.1240 -67837.7558 -613.3011 0.0000 0.0000 21804.1130 -27329.3931 308.1249 -49133.5062 -27156.5033 310.3972 -134.6052 -135.3147 312927.9707 -8.1170 -7.9372 PRESSURE: 43139000 168.56 -443.068 293.793 -443.068 -100.478 52.3897 293.793 52.3897 260.174 GPRESSURE: 43139000 220.3 -452.268 192.46 -381.637 -140.08 94.9499 441.536 -115.87 248.745 PRESSAVG: 43139000 17.812 -52.3121 36.8066 -52.3121 17.8838 -17.2784 36.8066 -17.2784 -13.375 GPRESSAVG: 43139000 17.3379 -53.6348 37.7285 -54.357 18.3794 -16.1793 35.8195 -17.6006 -12.5438 TIMING: 43139000 CPU: 17728, 0.0089675/step Wall: 17728, 0.0089675/step, 17.0906 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43139000 1815.5770 10473.2175 6846.4760 87.7149 -67845.9655 -581.4011 0.0000 0.0000 21870.4745 -27333.9067 309.0627 -49204.3812 -27162.9675 309.5506 109.4187 109.6551 311723.9358 7.4402 7.7245 PRESSURE: 43139500 99.2275 89.8059 166.502 89.8059 -732.275 381.399 166.502 381.399 -503.756 GPRESSURE: 43139500 209.605 133.459 153.043 -62.4369 -625.824 281.506 43.5817 324.283 -577.058 PRESSAVG: 43139500 45.8601 40.5786 25.7463 40.5786 -51.1928 -49.2498 25.7463 -49.2498 -11.3841 GPRESSAVG: 43139500 45.7735 41.5392 25.7109 41.6135 -51.6234 -48.999 25.3825 -47.858 -9.66566 TIMING: 43139500 CPU: 17732.5, 0.00896833/step Wall: 17732.5, 0.00896833/step, 17.0909 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43139500 1895.8845 10486.1921 6849.3891 83.8124 -67459.0712 -796.2754 0.0000 0.0000 21808.2050 -27131.8635 308.1828 -48940.0685 -26950.3020 310.7613 -378.9344 -331.0920 311840.3617 -5.5723 -5.1718 LDB: ============= START OF LOAD BALANCING ============== 17736.2 LDB: ============== END OF LOAD BALANCING =============== 17736.2 LDB: =============== DONE WITH MIGRATION ================ 17736.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17736.6 LDB: Largest compute 104 load 0.039324 is 13.1% of average load 0.300354 LDB: Average compute 0.011332 is 3.8% of average load 0.300354 LDB: TIME 17736.6 LOAD: AVG 0.300354 MAX 0.330516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17736.6 LOAD: AVG 0.300354 MAX 0.330516 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17736.6 LOAD: AVG 0.300354 MAX 0.317878 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17736.6 LDB: =============== DONE WITH MIGRATION ================ 17736.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43140000 WRITING COORDINATES TO RESTART FILE AT STEP 43140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43140000 421.067 -481.423 177.057 -481.423 -72.1176 221.157 177.057 221.157 203.804 GPRESSURE: 43140000 392.071 -251.268 73.9747 -271.548 13.8608 271.563 297.689 187.37 130.746 PRESSAVG: 43140000 13.5423 -56.94 26.2518 -56.94 -30.2474 -25.9719 26.2518 -25.9719 -5.85553 GPRESSAVG: 43140000 15.1877 -54.1532 25.6027 -56.9069 -28.5011 -23.4677 25.2402 -29.0612 -4.70339 TIMING: 43140000 CPU: 17737, 0.00901787/step Wall: 17737, 0.00901788/step, 17.1841 hours remaining, 3726.070312 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: 43140000 1846.8188 10305.2759 6850.6960 73.3976 -67894.7647 -295.8024 0.0000 0.0000 21999.4061 -27114.9728 310.8847 -49114.3789 -26938.9722 310.7862 184.2509 178.8925 312434.0353 -7.5202 -6.0056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43140000 PRESSURE: 43140500 195.389 -143.979 542.272 -143.979 -555.741 -185.124 542.272 -185.124 746.81 GPRESSURE: 43140500 210.497 -178.691 500.545 -208.189 -510.344 -179.995 474.199 -391.692 750.834 PRESSAVG: 43140500 85.7325 55.1569 114.941 55.1569 -57.5114 4.83395 114.941 4.83395 7.4656 GPRESSAVG: 43140500 84.0456 54.1869 114.646 54.1533 -57.9897 4.96237 115.563 6.12086 8.24641 TIMING: 43140500 CPU: 17741.5, 0.0089171/step Wall: 17741.5, 0.0089171/step, 16.9908 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43140500 1892.9339 10513.1878 6862.5306 87.7969 -67960.5306 -481.2216 0.0000 0.0000 22002.5504 -27082.7526 310.9291 -49085.3030 -26915.5715 311.6437 128.8192 150.3291 311437.4140 11.8956 11.4341 PRESSURE: 43141000 670.116 -179.196 147.213 -179.196 462.717 211.119 147.213 211.119 170.81 GPRESSURE: 43141000 622.791 -224.765 4.81824 -168.574 447.122 180.597 204.623 40.4399 308.453 PRESSAVG: 43141000 31.3948 58.1924 54.2802 58.1924 -38.7531 -47.3483 54.2802 -47.3483 15.0754 GPRESSAVG: 43141000 31.0536 57.8475 55.3769 59.1205 -39.9748 -49.3047 54.1037 -45.1973 14.9766 TIMING: 43141000 CPU: 17745.9, 0.00891224/step Wall: 17745.9, 0.00891224/step, 16.9803 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43141000 1836.6155 10361.7073 6885.3169 78.4531 -68054.7007 -444.5692 0.0000 0.0000 21933.2281 -27403.9489 309.9495 -49337.1770 -27241.7790 309.8784 434.5474 459.4554 310805.7962 2.5724 2.0185 LDB: ============= START OF LOAD BALANCING ============== 17750.5 LDB: ============== END OF LOAD BALANCING =============== 17750.5 LDB: =============== DONE WITH MIGRATION ================ 17750.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17750.9 LDB: Largest compute 104 load 0.040134 is 13.4% of average load 0.299862 LDB: Average compute 0.011327 is 3.8% of average load 0.299862 LDB: TIME 17750.9 LOAD: AVG 0.299862 MAX 0.324969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17750.9 LOAD: AVG 0.299862 MAX 0.324969 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17750.9 LOAD: AVG 0.299862 MAX 0.316994 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17750.9 LDB: =============== DONE WITH MIGRATION ================ 17750.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43141500 313.846 86.4203 241.056 86.4203 638.842 -135.095 241.056 -135.095 139.101 GPRESSURE: 43141500 341.577 146.04 135.287 -68.1231 585.608 -150.97 101.179 -230.279 269.343 PRESSAVG: 43141500 79.462 77.7591 61.5282 77.7591 -53.7279 11.9966 61.5282 11.9966 -19.8712 GPRESSAVG: 43141500 78.8401 79.4467 60.6925 77.4504 -51.8549 14.9571 63.5444 10.6827 -18.738 TIMING: 43141500 CPU: 17750.4, 0.00893274/step Wall: 17750.4, 0.00893274/step, 17.0181 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43141500 1891.4363 10393.4482 6874.1705 89.9010 -67936.3253 -478.7928 0.0000 0.0000 21859.9578 -27306.2043 308.9141 -49166.1621 -27134.7755 309.6301 363.9299 398.8423 310592.8518 1.9543 2.7491 PRESSURE: 43142000 -727.6 553.18 187.908 553.18 327.829 -173.203 187.908 -173.203 -303.949 GPRESSURE: 43142000 -707.01 391.07 159.372 552.74 219.401 -235.712 350.972 -358.545 -182.266 PRESSAVG: 43142000 -13.2299 54.6885 18.5632 54.6885 -1.82092 -16.3948 18.5632 -16.3948 -8.58057 GPRESSAVG: 43142000 -11.6715 51.9429 19.3155 56.2099 -2.62396 -17.6881 17.4782 -16.3125 -8.97636 TIMING: 43142000 CPU: 17754.9, 0.00894047/step Wall: 17754.9, 0.00894047/step, 17.0316 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43142000 1843.8394 10305.6985 6819.5734 97.9726 -67720.5756 -539.4574 0.0000 0.0000 21841.6617 -27351.2875 308.6555 -49192.9491 -27181.8629 310.1405 -234.5736 -223.2914 312115.1404 -7.8771 -7.7573 PRESSURE: 43142500 83.3559 11.8794 418.262 11.8794 165.535 162.471 418.262 162.471 -640.884 GPRESSURE: 43142500 174.582 15.4781 388.735 -150.915 98.1155 33.0185 333.618 70.6983 -617.775 PRESSAVG: 43142500 3.32789 14.783 47.683 14.783 -19.0905 36.986 47.683 36.986 33.6852 GPRESSAVG: 43142500 4.49984 15.1707 46.7004 17.4647 -20.7001 37.5619 47.1314 36.0553 33.0992 TIMING: 43142500 CPU: 17759.3, 0.008864/step Wall: 17759.3, 0.008864/step, 16.8847 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43142500 1869.3100 10269.2712 6826.4287 81.3712 -67753.2903 -743.5425 0.0000 0.0000 22067.1555 -27383.2963 311.8421 -49450.4518 -27207.8421 309.7677 -130.6642 -115.0255 311168.8436 5.9742 5.6330 LDB: ============= START OF LOAD BALANCING ============== 17764.9 LDB: ============== END OF LOAD BALANCING =============== 17764.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17764.9 LDB: ============= START OF LOAD BALANCING ============== 17765.2 LDB: Largest compute 2548 load 0.039310 is 13.1% of average load 0.300662 LDB: Average compute 0.011331 is 3.8% of average load 0.300662 LDB: TIME 17765.2 LOAD: AVG 0.300662 MAX 0.32062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17765.2 LOAD: AVG 0.300662 MAX 0.32062 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17765.2 LOAD: AVG 0.300662 MAX 0.318482 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17765.2 LDB: =============== DONE WITH MIGRATION ================ 17765.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43143000 990.493 -204.593 150.67 -204.593 833.551 -91.1645 150.67 -91.1645 993.351 GPRESSURE: 43143000 991.43 -254.855 83.4204 -183.618 764.452 -45.0928 65.1976 166.856 1152.2 PRESSAVG: 43143000 41.244 43.7045 43.5477 43.7045 -2.36318 59.3174 43.5477 59.3174 8.57622 GPRESSAVG: 43143000 41.6543 44.5026 43.4479 43.5314 -2.83689 58.6599 44.5053 60.1282 8.62065 TIMING: 43143000 CPU: 17763.8, 0.00906021/step Wall: 17763.8, 0.00906021/step, 17.2572 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43143000 1843.9711 10376.5656 6815.0987 90.9388 -68064.2202 -333.2393 0.0000 0.0000 22096.4877 -27174.3975 312.2566 -49270.8852 -26997.2865 310.3195 939.1319 969.3591 311092.7695 15.8190 15.8127 PRESSURE: 43143500 -575.97 -3.79349 112.65 -3.79349 -208.649 675.935 112.65 675.935 -1054.66 GPRESSURE: 43143500 -603.511 123.427 125.23 -48.3639 -177.189 725.331 157.348 544.979 -1097.13 PRESSAVG: 43143500 67.4115 49.9118 83.1549 49.9118 11.7942 95.0466 83.1549 95.0466 29.4813 GPRESSAVG: 43143500 69.2972 48.1047 81.395 49.4145 12.8162 95.381 84.2553 96.3158 29.6439 TIMING: 43143500 CPU: 17768.3, 0.0089558/step Wall: 17768.3, 0.0089558/step, 17.0571 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43143500 1828.5517 10319.5540 6815.4800 77.3864 -67801.5507 -602.8786 0.0000 0.0000 21654.4391 -27709.0181 306.0098 -49363.4572 -27537.7915 309.5280 -613.0944 -625.9446 311515.7745 36.2290 37.2524 PRESSURE: 43144000 -318.331 -268.563 15.8618 -268.563 -67.2579 371.566 15.8618 371.566 -192.173 GPRESSURE: 43144000 -65.9155 -99.7953 191.018 -417.768 -245.171 372.28 28.1033 219.7 -206.848 PRESSAVG: 43144000 42.6976 59.8638 -11.2628 59.8638 -67.5519 17.7092 -11.2628 17.7092 -24.1944 GPRESSAVG: 43144000 44.1483 61.6888 -11.6832 61.7143 -66.8117 18.572 -10.1699 14.8747 -25.3451 TIMING: 43144000 CPU: 17772.8, 0.00900837/step Wall: 17772.8, 0.00900837/step, 17.1559 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43144000 1873.0564 10334.4175 6849.7276 85.1947 -68023.5969 -496.5219 0.0000 0.0000 21923.0418 -27454.6808 309.8056 -49377.7226 -27295.2577 307.9830 -192.5872 -172.6446 311869.1419 -16.3496 -16.0028 PRESSURE: 43144500 914.654 29.2891 -372.241 29.2891 643 -96.7143 -372.241 -96.7143 523.65 GPRESSURE: 43144500 881.23 -29.6517 -147.509 -237.518 753.541 -39.5739 -457.434 -39.6312 525.694 PRESSAVG: 43144500 60.2111 -15.7977 48.1749 -15.7977 -68.528 62.7084 48.1749 62.7084 15.251 GPRESSAVG: 43144500 60.6237 -17.617 47.7263 -14.1589 -68.3263 60.6957 49.913 62.1578 16.0676 TIMING: 43144500 CPU: 17777.3, 0.0088923/step Wall: 17777.3, 0.0088923/step, 16.9336 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43144500 1875.2833 10318.3789 6852.2935 79.5796 -68053.1766 -391.1695 0.0000 0.0000 21751.4897 -27567.3211 307.3813 -49318.8108 -27393.6748 308.6361 693.7681 720.1550 309978.6194 2.3113 2.7884 LDB: ============= START OF LOAD BALANCING ============== 17779.2 LDB: ============== END OF LOAD BALANCING =============== 17779.2 LDB: =============== DONE WITH MIGRATION ================ 17779.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17779.6 LDB: Largest compute 100 load 0.039415 is 13.2% of average load 0.299495 LDB: Average compute 0.011346 is 3.8% of average load 0.299495 LDB: TIME 17779.6 LOAD: AVG 0.299495 MAX 0.324938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17779.6 LOAD: AVG 0.299495 MAX 0.324938 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17779.6 LOAD: AVG 0.299495 MAX 0.317271 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17779.6 LDB: =============== DONE WITH MIGRATION ================ 17779.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43145000 WRITING COORDINATES TO RESTART FILE AT STEP 43145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43145000 -653.796 166.401 -235.428 166.401 -170.924 154.862 -235.428 154.862 124.51 GPRESSURE: 43145000 -439.747 106.855 -179.988 350.909 -227.794 295.256 -212.971 122.202 -34.8171 PRESSAVG: 43145000 37.8203 -21.4403 -23.5122 -21.4403 -59.3762 98.0738 -23.5122 98.0738 -10.3271 GPRESSAVG: 43145000 39.665 -20.2076 -21.1587 -22.1593 -58.3493 98.7424 -24.3478 99.0712 -9.30012 TIMING: 43145000 CPU: 17781.7, 0.00895701/step Wall: 17781.7, 0.00895701/step, 17.0556 hours remaining, 3726.070312 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: 43145000 1919.6010 10423.9707 6868.0413 88.6877 -67958.0316 -528.5217 0.0000 0.0000 21899.8056 -27286.4470 309.4772 -49186.2527 -27109.8273 309.4777 -233.4034 -234.1192 310180.2912 -10.6277 -9.3281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43145000 PRESSURE: 43145500 -1.25199 86.0241 -55.7287 86.0241 -445.736 112.984 -55.7287 112.984 167.771 GPRESSURE: 43145500 152.505 -27.0971 46.2191 220.253 -401.316 138.907 -144.211 188.526 -10.2428 PRESSAVG: 43145500 42.9749 -7.68673 -32.5156 -7.68673 -78.4408 23.1526 -32.5156 23.1526 13.8308 GPRESSAVG: 43145500 43.8202 -7.48379 -31.8925 -8.67985 -79.1229 20.8033 -32.0797 23.5348 13.153 TIMING: 43145500 CPU: 17786.2, 0.00895857/step Wall: 17786.2, 0.00895857/step, 17.0574 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43145500 1872.5179 10409.0920 6918.7878 86.3004 -67962.3505 -561.0608 0.0000 0.0000 21817.5907 -27419.1226 308.3154 -49236.7133 -27240.4701 310.1040 -93.0722 -86.3510 311299.7947 -7.2117 -7.3832 PRESSURE: 43146000 -98.2792 -371.306 -131.547 -371.306 -355.058 318.364 -131.547 318.364 -478.937 GPRESSURE: 43146000 -127.2 -389.036 -143.807 -359.695 -256.689 331.959 -280.113 217.324 -490.32 PRESSAVG: 43146000 69.903 -39.2975 -18.9649 -39.2975 -64.428 4.38247 -18.9649 4.38247 -18.4703 GPRESSAVG: 43146000 69.0074 -40.1946 -20.3315 -39.046 -65.2279 4.35452 -19.0447 2.45359 -18.4839 TIMING: 43146000 CPU: 17790.8, 0.00910102/step Wall: 17790.8, 0.00910102/step, 17.3273 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43146000 1862.4595 10355.3386 6862.3421 91.1022 -68069.5875 -459.3221 0.0000 0.0000 21961.6697 -27395.9975 310.3514 -49357.6672 -27222.4038 310.0607 -310.7583 -291.4029 310147.4252 -4.3318 -4.9015 LDB: ============= START OF LOAD BALANCING ============== 17793.6 LDB: ============== END OF LOAD BALANCING =============== 17793.6 LDB: =============== DONE WITH MIGRATION ================ 17793.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17794 LDB: Largest compute 280 load 0.039514 is 13.1% of average load 0.302030 LDB: Average compute 0.011375 is 3.8% of average load 0.302030 LDB: TIME 17794 LOAD: AVG 0.30203 MAX 0.323718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17794 LOAD: AVG 0.30203 MAX 0.323718 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17794 LOAD: AVG 0.30203 MAX 0.319818 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17794 LDB: =============== DONE WITH MIGRATION ================ 17794 Info: useSync: 1 useProxySync: 0 PRESSURE: 43146500 -205.368 -313.996 -52.8192 -313.996 300.807 174.424 -52.8192 174.424 48.7178 GPRESSURE: 43146500 -112.169 -145.32 -8.26965 -231.231 293.046 85.8199 58.2881 89.1042 -36.016 PRESSAVG: 43146500 43.8687 10.1056 19.1635 10.1056 45.2412 81.9437 19.1635 81.9437 -12.6473 GPRESSAVG: 43146500 46.0751 11.6718 18.5143 10.7601 44.5472 80.0574 19.4924 82.6891 -11.7632 TIMING: 43146500 CPU: 17795.3, 0.0090648/step Wall: 17795.3, 0.0090648/step, 17.2571 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43146500 1853.9831 10358.0561 6871.6158 84.9403 -67777.0236 -627.1636 0.0000 0.0000 22101.5052 -27134.0867 312.3275 -49235.5918 -26967.5299 310.7970 48.0523 48.2871 309564.6363 25.4875 26.2864 PRESSURE: 43147000 78.7072 25.5701 24.3756 25.5701 133.796 157.151 24.3756 157.151 214.492 GPRESSURE: 43147000 -119.124 130.697 48.4018 122.425 94.663 266.786 -101.408 28.0771 425.094 PRESSAVG: 43147000 93.205 1.4132 -40.113 1.4132 -68.7166 54.3791 -40.113 54.3791 22.6574 GPRESSAVG: 43147000 91.6211 1.63423 -38.6561 2.7925 -67.0055 56.9677 -42.3634 52.895 20.9298 TIMING: 43147000 CPU: 17799.8, 0.00899375/step Wall: 17799.8, 0.00899375/step, 17.1206 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43147000 1861.7481 10388.5685 6774.4353 108.5154 -67584.3788 -816.2146 0.0000 0.0000 22140.8275 -27126.4985 312.8832 -49267.3260 -26950.0822 311.4739 142.3317 133.5443 311171.7424 15.7152 15.1818 PRESSURE: 43147500 334.087 232.781 -363.009 232.781 -1014.46 11.1537 -363.009 11.1537 182.177 GPRESSURE: 43147500 420.351 103.242 -112.996 25.3212 -1110.57 17.6596 -181.494 198.965 250.869 PRESSAVG: 43147500 142.052 0.0415096 68.0202 0.0415096 -110.021 48.481 68.0202 48.481 -8.85693 GPRESSAVG: 43147500 143.751 0.61298 68.6988 -0.141825 -110.612 47.866 68.371 48.6062 -9.96418 TIMING: 43147500 CPU: 17804.3, 0.00894736/step Wall: 17804.3, 0.00894736/step, 17.0311 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43147500 1880.9831 10302.2621 6849.0178 96.5742 -67902.0889 -499.0450 0.0000 0.0000 22115.9355 -27156.3613 312.5315 -49272.2967 -26980.7141 310.7959 -166.0667 -146.4501 311422.8753 7.7248 7.7252 LDB: ============= START OF LOAD BALANCING ============== 17808 LDB: ============== END OF LOAD BALANCING =============== 17808 LDB: =============== DONE WITH MIGRATION ================ 17808 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17808.4 LDB: Largest compute 100 load 0.039186 is 13.0% of average load 0.300695 LDB: Average compute 0.011335 is 3.8% of average load 0.300695 LDB: TIME 17808.4 LOAD: AVG 0.300695 MAX 0.324189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17808.4 LOAD: AVG 0.300695 MAX 0.324189 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17808.4 LOAD: AVG 0.300695 MAX 0.318471 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17808.4 LDB: =============== DONE WITH MIGRATION ================ 17808.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43148000 -2.86079 -163.74 -227.42 -163.74 -357.393 -33.9189 -227.42 -33.9189 53.8823 GPRESSURE: 43148000 86.8264 15.4229 -92.0745 -215.852 -294.432 41.0936 -21.7165 -39.0516 6.50872 PRESSAVG: 43148000 85.5932 6.49492 32.7202 6.49492 -24.9488 34.1796 32.7202 34.1796 -6.88229 GPRESSAVG: 43148000 86.436 7.74753 30.4658 5.47217 -26.2347 34.3221 34.1041 34.8134 -7.43262 TIMING: 43148000 CPU: 17808.8, 0.00896811/step Wall: 17808.8, 0.00896811/step, 17.0693 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43148000 1880.0624 10281.4640 6895.2746 78.9932 -67782.0925 -547.5073 0.0000 0.0000 21903.1916 -27290.6140 309.5251 -49193.8056 -27116.2533 310.0070 -102.1238 -67.0323 312073.1431 17.9207 17.5896 PRESSURE: 43148500 -322.518 209.726 289.855 209.726 270.807 222.196 289.855 222.196 -313.536 GPRESSURE: 43148500 -296.853 333.431 164.956 126.284 226.534 -119.588 198.448 200.16 -316.121 PRESSAVG: 43148500 23.2829 11.1609 68.3446 11.1609 -23.5545 19.4206 68.3446 19.4206 5.13253 GPRESSAVG: 43148500 21.1918 10.3114 69.3466 10.6429 -24.7751 18.6856 68.5174 18.2221 5.79931 TIMING: 43148500 CPU: 17813.2, 0.00895944/step Wall: 17813.2, 0.00895944/step, 17.0516 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43148500 1865.2776 10401.8682 6908.5082 83.2702 -67595.7623 -778.5603 0.0000 0.0000 22002.5109 -27112.8876 310.9286 -49115.3985 -26938.4173 309.7445 -121.7493 -128.8131 312464.6151 1.6203 0.7387 PRESSURE: 43149000 -50.1311 125.648 47.2733 125.648 486.698 -68.6275 47.2733 -68.6275 180.395 GPRESSURE: 43149000 91.6952 146.098 176.893 0.434687 522.613 14.8205 168.401 -123.513 115.372 PRESSAVG: 43149000 44.8141 41.1328 -2.04183 41.1328 32.125 42.7278 -2.04183 42.7278 0.168757 GPRESSAVG: 43149000 45.5284 41.3467 0.986232 42.83 32.849 42.702 -1.41354 45.9349 0.190354 TIMING: 43149000 CPU: 17817.7, 0.00900798/step Wall: 17817.7, 0.00900798/step, 17.1427 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43149000 1925.5551 10446.5139 6875.8816 91.8796 -67883.6096 -439.4231 0.0000 0.0000 21864.4781 -27118.7244 308.9780 -48983.2026 -26947.0680 311.7144 205.6541 243.2266 310484.2132 25.7026 26.1893 LDB: ============= START OF LOAD BALANCING ============== 17822.4 LDB: ============== END OF LOAD BALANCING =============== 17822.4 LDB: =============== DONE WITH MIGRATION ================ 17822.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17822.7 LDB: Largest compute 2597 load 0.037620 is 12.5% of average load 0.301120 LDB: Average compute 0.011336 is 3.8% of average load 0.301120 LDB: TIME 17822.7 LOAD: AVG 0.30112 MAX 0.325727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17822.7 LOAD: AVG 0.30112 MAX 0.325727 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17822.7 LOAD: AVG 0.30112 MAX 0.318547 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17822.7 LDB: =============== DONE WITH MIGRATION ================ 17822.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43149500 -50.776 118.246 -397.268 118.246 -649.488 -209.153 -397.268 -209.153 341.218 GPRESSURE: 43149500 44.8335 -31.1673 -548.324 124.077 -557.079 -332.519 -81.6023 -183.735 230.087 PRESSAVG: 43149500 83.4492 27.7014 35.5168 27.7014 -54.9359 -0.758814 35.5168 -0.758814 15.7864 GPRESSAVG: 43149500 84.67 29.3822 33.822 27.3715 -52.9875 -1.59319 37.4158 0.0397859 14.4643 TIMING: 43149500 CPU: 17822.2, 0.00896293/step Wall: 17822.2, 0.00896293/step, 17.0557 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43149500 1870.7196 10328.1808 6881.5162 89.4880 -67603.3341 -657.5081 0.0000 0.0000 22045.7876 -27045.1501 311.5402 -49090.9377 -26877.9781 311.7608 -119.6819 -94.0528 311949.0695 14.7666 15.3823 WRITING COORDINATES TO DCD FILE AT STEP 43150000 WRITING COORDINATES TO RESTART FILE AT STEP 43150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43150000 32.6124 -74.3057 221.758 -74.3057 135.266 -41.4504 221.758 -41.4504 318.92 GPRESSURE: 43150000 4.70716 -73.4744 -11.1299 -156.482 218.805 -72.1651 105.296 37.8832 350.099 PRESSAVG: 43150000 56.4037 -15.1557 -13.4385 -15.1557 -13.0904 6.12883 -13.4385 6.12883 11.6188 GPRESSAVG: 43150000 57.3666 -13.7555 -14.2034 -15.8664 -12.5875 6.24612 -15.4262 6.93538 12.0547 TIMING: 43150000 CPU: 17826.7, 0.00894614/step Wall: 17826.7, 0.00894614/step, 17.0225 hours remaining, 3726.070312 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: 43150000 1889.0750 10289.5577 6785.4054 95.0379 -67738.0533 -750.4975 0.0000 0.0000 21957.5032 -27471.9716 310.2926 -49429.4748 -27295.4921 309.8961 162.2660 191.2035 310607.4426 18.3107 18.9446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43150000 PRESSURE: 43150500 -288.919 -427.879 41.4338 -427.879 33.9685 -91.0307 41.4338 -91.0307 -125.929 GPRESSURE: 43150500 -218.009 -348.875 -39.5155 -535.301 21.5438 -202.481 54.8584 -128.559 -76.9009 PRESSAVG: 43150500 15.5958 36.6827 -1.17964 36.6827 -34.3194 41.7454 -1.17964 41.7454 17.6262 GPRESSAVG: 43150500 13.8496 37.7329 -2.51531 35.1533 -35.4521 40.0468 -0.667404 44.3516 18.2769 TIMING: 43150500 CPU: 17831.2, 0.00897131/step Wall: 17831.2, 0.00897131/step, 17.0692 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43150500 1883.5845 10428.8078 6841.8995 86.3696 -67547.7835 -616.0209 0.0000 0.0000 21752.2761 -27170.8669 307.3924 -48923.1430 -27003.7727 309.4002 -126.9600 -91.1219 312640.5483 -0.3658 -1.1085 LDB: ============= START OF LOAD BALANCING ============== 17836.7 LDB: ============== END OF LOAD BALANCING =============== 17836.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17836.7 LDB: ============= START OF LOAD BALANCING ============== 17837.1 LDB: Largest compute 2597 load 0.037233 is 12.4% of average load 0.300902 LDB: Average compute 0.011335 is 3.8% of average load 0.300902 LDB: TIME 17837.1 LOAD: AVG 0.300902 MAX 0.334143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17837.1 LOAD: AVG 0.300902 MAX 0.334143 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17837.1 LOAD: AVG 0.300902 MAX 0.318639 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17837.1 LDB: =============== DONE WITH MIGRATION ================ 17837.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43151000 -481.122 -34.5603 -236.058 -34.5603 -316.262 -111.778 -236.058 -111.778 -469.018 GPRESSURE: 43151000 -569.445 26.5564 -162.226 35.5897 -252.329 -110.674 -54.0085 175.415 -368.864 PRESSAVG: 43151000 30.9534 -1.9986 -72.434 -1.9986 -5.08978 -56.4721 -72.434 -56.4721 13.9237 GPRESSAVG: 43151000 29.7905 -2.493 -71.7227 -2.57226 -4.23024 -54.5925 -71.7157 -55.0407 14.6025 TIMING: 43151000 CPU: 17835.7, 0.00896645/step Wall: 17835.7, 0.00896645/step, 17.0587 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43151000 1855.7765 10482.3814 6853.4905 86.9655 -68120.2476 -404.7895 0.0000 0.0000 22024.9377 -27221.4856 311.2455 -49246.4232 -27041.5338 310.4232 -422.1338 -396.8794 310453.9987 13.2624 13.3876 PRESSURE: 43151500 355.769 279.312 76.946 279.312 69.0062 -118.016 76.946 -118.016 244.027 GPRESSURE: 43151500 448.612 229.601 -142.552 75.558 24.8788 -197.57 187.46 -155.298 251.845 PRESSAVG: 43151500 -12.9284 46.9685 -46.7134 46.9685 19.6822 27.4271 -46.7134 27.4271 -26.7321 GPRESSAVG: 43151500 -12.1694 45.9058 -45.7791 49.0516 18.6196 27.3573 -49.0966 25.8868 -26.7792 TIMING: 43151500 CPU: 17840.1, 0.00892862/step Wall: 17840.1, 0.00892862/step, 16.9855 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43151500 1887.4299 10364.1741 6862.9657 78.7011 -67894.9495 -402.5577 0.0000 0.0000 21824.3637 -27279.8727 308.4111 -49104.2365 -27108.4545 310.4208 222.9342 241.7788 312282.1879 -6.6594 -6.7763 PRESSURE: 43152000 -587.813 541.16 501.455 541.16 38.2635 -203.899 501.455 -203.899 494.282 GPRESSURE: 43152000 -419.16 513.031 475.626 426.393 -55.4838 -220.395 541.239 -167.467 434.278 PRESSAVG: 43152000 32.6304 47.1463 -37.6166 47.1463 3.23167 -6.10955 -37.6166 -6.10955 -17.484 GPRESSAVG: 43152000 33.839 46.9763 -35.8862 47.8249 2.26263 -5.30944 -37.8083 -6.5806 -15.5338 TIMING: 43152000 CPU: 17844.6, 0.00895035/step Wall: 17844.6, 0.00895035/step, 17.0256 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43152000 1872.7777 10351.2578 6904.1390 76.9663 -67756.9417 -543.8620 0.0000 0.0000 21795.4640 -27300.1991 308.0027 -49095.6630 -27133.0144 310.3996 -18.4225 -13.4554 311207.1758 6.1260 6.8560 PRESSURE: 43152500 -40.2662 232.554 -217.079 232.554 -0.407815 200.851 -217.079 200.851 -179.712 GPRESSURE: 43152500 2.19401 129.408 -165.602 33.3551 -72.1153 74.5942 -185.214 428.245 -83.1262 PRESSAVG: 43152500 7.49172 103.452 -10.21 103.452 44.2393 -10.3654 -10.21 -10.3654 23.3534 GPRESSAVG: 43152500 7.51765 102.966 -10.2993 102.311 44.0696 -9.31815 -7.8143 -10.888 22.0776 TIMING: 43152500 CPU: 17849, 0.008878/step Wall: 17849, 0.008878/step, 16.8867 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43152500 1835.5476 10311.1553 6823.2206 82.4669 -67687.5461 -661.0092 0.0000 0.0000 21840.7558 -27455.4090 308.6427 -49296.1648 -27284.2370 309.1458 -73.4620 -51.0158 310801.3479 25.0281 24.5549 LDB: ============= START OF LOAD BALANCING ============== 17851 LDB: ============== END OF LOAD BALANCING =============== 17851 LDB: =============== DONE WITH MIGRATION ================ 17851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17851.3 LDB: Largest compute 2597 load 0.037382 is 12.4% of average load 0.300327 LDB: Average compute 0.011364 is 3.8% of average load 0.300327 LDB: TIME 17851.3 LOAD: AVG 0.300327 MAX 0.325646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17851.3 LOAD: AVG 0.300327 MAX 0.325646 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17851.3 LOAD: AVG 0.300327 MAX 0.31808 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17851.3 LDB: =============== DONE WITH MIGRATION ================ 17851.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43153000 -185.004 -101.482 -27.2446 -101.482 -62.3274 6.86969 -27.2446 6.86969 -17.7862 GPRESSURE: 43153000 -148.762 -37.1503 -139.209 -73.7172 23.5212 82.1999 175.394 -20.2275 -80.5216 PRESSAVG: 43153000 25.9239 96.0144 -2.65619 96.0144 -2.40736 22.0493 -2.65619 22.0493 -12.7569 GPRESSAVG: 43153000 25.1949 96.4835 -1.2353 95.7701 -2.58198 21.6847 -2.18194 18.8817 -12.4545 TIMING: 43153000 CPU: 17853.5, 0.0089133/step Wall: 17853.5, 0.0089133/step, 16.9526 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43153000 1917.7959 10383.0265 6858.8630 81.9019 -67928.5555 -517.3749 0.0000 0.0000 21933.7171 -27270.6260 309.9564 -49204.3431 -27095.2326 308.7550 -88.3726 -68.5875 311859.2534 3.5865 3.3861 PRESSURE: 43153500 266.68 233.932 46.5583 233.932 -165.079 262.853 46.5583 262.853 667.071 GPRESSURE: 43153500 356.62 123.619 38.9679 124.774 24.9895 154.917 -12.8082 122.415 489.094 PRESSAVG: 43153500 22.1416 73.0599 -31.2267 73.0599 -22.7089 39.1498 -31.2267 39.1498 21.4415 GPRESSAVG: 43153500 20.2259 74.2325 -30.5799 72.981 -22.6423 39.2018 -33.566 41.2786 22.894 TIMING: 43153500 CPU: 17857.9, 0.00885752/step Wall: 17857.9, 0.00885751/step, 16.8453 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43153500 1849.3902 10358.1151 6898.2589 69.6724 -67836.2783 -536.6539 0.0000 0.0000 21841.0596 -27356.4358 308.6470 -49197.4954 -27192.7127 310.1420 256.2236 290.2345 311089.7436 6.9581 6.8259 PRESSURE: 43154000 231.844 181.593 -60.0898 181.593 -402.291 -53.3009 -60.0898 -53.3009 332.903 GPRESSURE: 43154000 275.268 -31.8872 -174.559 62.8274 -333.697 185.077 -25.7475 -14.0993 249.595 PRESSAVG: 43154000 78.6879 34.3446 -39.2639 34.3446 -84.2334 53.3414 -39.2639 53.3414 -6.4864 GPRESSAVG: 43154000 77.5266 31.3551 -40.3905 34.1784 -86.0003 53.5793 -37.0379 54.0146 -7.54803 TIMING: 43154000 CPU: 17862.4, 0.00889835/step Wall: 17862.4, 0.00889835/step, 16.9217 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43154000 1896.2306 10321.7346 6943.2344 79.2963 -67901.9367 -506.4900 0.0000 0.0000 21714.6084 -27453.3224 306.8601 -49167.9308 -27278.8283 308.9638 54.1522 63.7220 311388.4790 -4.0106 -5.3406 LDB: ============= START OF LOAD BALANCING ============== 17865.2 LDB: ============== END OF LOAD BALANCING =============== 17865.2 LDB: =============== DONE WITH MIGRATION ================ 17865.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17865.6 LDB: Largest compute 124 load 0.036801 is 12.2% of average load 0.301868 LDB: Average compute 0.011371 is 3.8% of average load 0.301868 LDB: TIME 17865.6 LOAD: AVG 0.301868 MAX 0.326302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17865.6 LOAD: AVG 0.301868 MAX 0.326302 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17865.6 LOAD: AVG 0.301868 MAX 0.319918 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17865.6 LDB: =============== DONE WITH MIGRATION ================ 17865.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43154500 103.53 69.1611 -90.7228 69.1611 -453.179 153.893 -90.7228 153.893 599.395 GPRESSURE: 43154500 363.667 125.328 -87.862 30.8856 -480.116 102.432 -3.54251 46.4925 467.578 PRESSAVG: 43154500 -63.8046 78.1122 -16.6182 78.1122 46.917 -1.25376 -16.6182 -1.25376 0.512275 GPRESSAVG: 43154500 -65.3521 77.6201 -17.4406 79.3203 46.2418 -2.17425 -16.6741 -1.26742 -0.992099 TIMING: 43154500 CPU: 17866.8, 0.0089434/step Wall: 17866.8, 0.0089434/step, 17.0061 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43154500 1858.8806 10312.3714 6884.3627 87.6414 -68090.0468 -479.5643 0.0000 0.0000 21928.6357 -27497.7193 309.8846 -49426.3550 -27322.6857 308.3770 83.2486 117.0428 310032.5170 -5.4584 -6.7008 WRITING COORDINATES TO DCD FILE AT STEP 43155000 WRITING COORDINATES TO RESTART FILE AT STEP 43155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43155000 66.6984 73.4695 301.316 73.4695 -105.991 133.795 301.316 133.795 -701.253 GPRESSURE: 43155000 105.955 82.8238 304.522 -51.3266 -209.316 113.617 366.953 215.905 -590.911 PRESSAVG: 43155000 5.95429 96.9784 -38.0528 96.9784 -31.008 31.1502 -38.0528 31.1502 7.11194 GPRESSAVG: 43155000 7.71177 99.1012 -39.8933 98.207 -33.7658 30.6697 -36.6796 30.0162 8.01144 TIMING: 43155000 CPU: 17871.3, 0.00893631/step Wall: 17871.3, 0.00893631/step, 16.9914 hours remaining, 3726.070312 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: 43155000 1849.3468 10240.8043 6856.1980 83.5294 -67526.8504 -761.8627 0.0000 0.0000 21922.2321 -27336.6025 309.7941 -49258.8346 -27161.5795 309.2128 -246.8484 -231.4243 312062.7755 -5.9806 -6.0142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43155000 PRESSURE: 43155500 221.403 290.506 -545.388 290.506 123.188 501.272 -545.388 501.272 504.807 GPRESSURE: 43155500 157.63 281.124 -528.701 223.054 148.546 374.579 -422.19 668.33 551.661 PRESSAVG: 43155500 -3.33221 42.4549 -15.5154 42.4549 -6.15123 24.5939 -15.5154 24.5939 22.5008 GPRESSAVG: 43155500 -4.40871 42.9546 -15.0044 44.0852 -8.03089 24.6582 -13.8103 25.0679 22.8775 TIMING: 43155500 CPU: 17875.8, 0.00888548/step Wall: 17875.8, 0.00888548/step, 16.8935 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43155500 1884.6574 10355.4030 6823.2887 75.6179 -67806.2267 -680.4078 0.0000 0.0000 21940.5251 -27407.1425 310.0526 -49347.6675 -27240.2462 310.0315 283.1328 285.9456 310888.7965 4.3391 3.4793 LDB: ============= START OF LOAD BALANCING ============== 17879.5 LDB: ============== END OF LOAD BALANCING =============== 17879.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17879.5 LDB: ============= START OF LOAD BALANCING ============== 17879.9 LDB: Largest compute 2484 load 0.038350 is 12.7% of average load 0.301759 LDB: Average compute 0.011373 is 3.8% of average load 0.301759 LDB: TIME 17879.9 LOAD: AVG 0.301759 MAX 0.322191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17879.9 LOAD: AVG 0.301759 MAX 0.322191 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17879.9 LOAD: AVG 0.301759 MAX 0.319437 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17879.9 LDB: =============== DONE WITH MIGRATION ================ 17879.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43156000 171.826 -166.892 -136.586 -166.892 -16.3427 -33.4724 -136.586 -33.4724 698.616 GPRESSURE: 43156000 76.4245 -117.858 -191.041 -233.341 33.8761 -74.9801 -202.657 102.715 817.762 PRESSAVG: 43156000 29.6407 56.378 -20.5861 56.378 -6.17353 -15.2912 -20.5861 -15.2912 18.9195 GPRESSAVG: 43156000 28.0792 58.8496 -19.8473 55.9996 -6.02304 -15.6244 -20.8491 -14.9898 19.2775 TIMING: 43156000 CPU: 17880.2, 0.00898072/step Wall: 17880.2, 0.00898072/step, 17.0733 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43156000 1857.2724 10251.9103 6824.2578 78.9491 -68010.5603 -477.6404 0.0000 0.0000 21891.8810 -27583.9302 309.3652 -49475.8112 -27416.0586 309.5813 284.6996 309.3543 310949.0017 14.1289 13.7779 PRESSURE: 43156500 181.687 -257.394 78.0991 -257.394 507.829 -11.397 78.0991 -11.397 8.08637 GPRESSURE: 43156500 242.487 -217.836 217.047 -376.984 453.027 -54.464 -33.0136 44.8273 92.135 PRESSAVG: 43156500 40.3897 14.571 -45.5729 14.571 -26.8563 27.0297 -45.5729 27.0297 8.6977 GPRESSAVG: 43156500 40.8907 15.534 -43.585 14.7767 -25.9464 28.1168 -44.0028 25.3337 7.03262 TIMING: 43156500 CPU: 17884.7, 0.00893971/step Wall: 17884.7, 0.00893971/step, 16.9941 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43156500 1860.9213 10208.6612 6851.9976 101.5335 -67965.5518 -500.0278 0.0000 0.0000 22010.7955 -27431.6704 311.0457 -49442.4659 -27262.7568 309.3267 232.5343 262.5499 309981.9583 7.4104 7.3256 PRESSURE: 43157000 -174.551 155.182 161.02 155.182 -673.522 -229.631 161.02 -229.631 -182.707 GPRESSURE: 43157000 -151.201 -38.5549 114.286 243.021 -552.671 70.7676 228.587 -134.798 -227.924 PRESSAVG: 43157000 -22.5749 53.0928 -23.6664 53.0928 77.6181 -8.24595 -23.6664 -8.24595 -16.7194 GPRESSAVG: 43157000 -22.9246 52.8292 -25.1517 53.7825 78.3433 -7.64382 -23.9359 -7.48624 -17.2122 TIMING: 43157000 CPU: 17889.2, 0.00890693/step Wall: 17889.2, 0.00890692/step, 16.9306 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43157000 1869.6566 10075.6690 6902.9379 77.0148 -67479.8060 -902.0097 0.0000 0.0000 21811.4710 -27645.0664 308.2289 -49456.5374 -27474.0438 307.6421 -343.5932 -310.5988 311119.8129 12.7746 12.7355 LDB: ============= START OF LOAD BALANCING ============== 17893.8 LDB: ============== END OF LOAD BALANCING =============== 17893.8 LDB: =============== DONE WITH MIGRATION ================ 17893.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17894.2 LDB: Largest compute 2778 load 0.038868 is 12.9% of average load 0.300981 LDB: Average compute 0.011378 is 3.8% of average load 0.300981 LDB: TIME 17894.2 LOAD: AVG 0.300981 MAX 0.32987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17894.2 LOAD: AVG 0.300981 MAX 0.32987 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17894.2 LOAD: AVG 0.300981 MAX 0.318994 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17894.2 LDB: =============== DONE WITH MIGRATION ================ 17894.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43157500 -131.085 -283.016 -123.83 -283.016 832.31 -320.041 -123.83 -320.041 -0.557607 GPRESSURE: 43157500 -86.4533 -346.622 -131.212 -101.512 740.62 -423.245 -4.61653 -244.522 64.3142 PRESSAVG: 43157500 -24.1828 20.0286 -71.4152 20.0286 -7.96919 -50.6242 -71.4152 -50.6242 -23.5875 GPRESSAVG: 43157500 -24.2725 20.9271 -70.7898 20.2289 -5.63347 -49.7383 -71.1393 -48.9941 -22.9424 TIMING: 43157500 CPU: 17893.6, 0.00895016/step Wall: 17893.6, 0.00895016/step, 17.0115 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43157500 1889.1618 10256.1436 6891.5802 69.2540 -67712.9432 -647.8013 0.0000 0.0000 21676.9636 -27577.6414 306.3281 -49254.6049 -27403.9375 308.5503 233.5558 239.4938 310893.1372 -18.5798 -17.6161 PRESSURE: 43158000 498.842 499.745 15.2402 499.745 728.449 -10.7524 15.2402 -10.7524 -54.9705 GPRESSURE: 43158000 381.431 466.131 -62.8317 387.662 800.775 -29.9177 -179.87 52.3318 76.8882 PRESSAVG: 43158000 -49.7184 53.3393 23.2613 53.3393 -0.228048 12.9 23.2613 12.9 -57.178 GPRESSAVG: 43158000 -50.2792 52.9189 24.2622 50.6153 1.75713 13.7968 25.2826 13.6228 -57.7977 TIMING: 43158000 CPU: 17898.1, 0.00884862/step Wall: 17898.1, 0.00884863/step, 16.8173 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43158000 1868.9447 10197.8769 6895.6765 89.0205 -68003.0257 -468.2389 0.0000 0.0000 22037.0094 -27382.7366 311.4161 -49419.7460 -27210.4048 308.7577 390.7734 419.6981 310061.6890 -35.7081 -35.4399 PRESSURE: 43158500 -394.42 30.8372 -6.60789 30.8372 -422.678 24.9459 -6.60789 24.9459 146.174 GPRESSURE: 43158500 -385.976 -162.862 59.517 -180.194 -269.741 78.4036 50.2612 -92.9026 -15.7347 PRESSAVG: 43158500 -21.4058 32.1889 -34.6341 32.1889 49.5257 -34.808 -34.6341 -34.808 12.1256 GPRESSAVG: 43158500 -20.2612 31.4887 -33.8963 35.356 47.735 -35.0595 -35.9719 -33.6302 11.5606 TIMING: 43158500 CPU: 17902.5, 0.00888884/step Wall: 17902.5, 0.00888884/step, 16.8925 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43158500 1854.4067 10222.2103 6819.9032 75.8277 -67873.4416 -619.6906 0.0000 0.0000 21922.8743 -27597.9100 309.8032 -49520.7843 -27417.4714 309.9048 -223.6413 -223.8172 310635.6282 13.4152 13.0115 LDB: ============= START OF LOAD BALANCING ============== 17908 LDB: ============== END OF LOAD BALANCING =============== 17908 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 17908 LDB: ============= START OF LOAD BALANCING ============== 17908.4 LDB: Largest compute 2605 load 0.038136 is 12.6% of average load 0.301642 LDB: Average compute 0.011406 is 3.8% of average load 0.301642 LDB: TIME 17908.4 LOAD: AVG 0.301642 MAX 0.327631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17908.4 LOAD: AVG 0.301642 MAX 0.327631 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17908.4 LOAD: AVG 0.301642 MAX 0.319117 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17908.4 LDB: =============== DONE WITH MIGRATION ================ 17908.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43159000 332.522 -62.9453 132.293 -62.9453 -198.624 -50.5804 132.293 -50.5804 -514.083 GPRESSURE: 43159000 281.914 28.3997 202.614 -125.58 -244.69 -90.8173 28.7035 -40.6224 -428.8 PRESSAVG: 43159000 4.08563 67.2459 54.9074 67.2459 -6.3877 -12.9106 54.9074 -12.9106 -37.436 GPRESSAVG: 43159000 3.16653 68.1088 55.3454 69.8436 -4.76416 -11.8164 55.0483 -12.4491 -36.4268 TIMING: 43159000 CPU: 17907, 0.00890389/step Wall: 17907, 0.00890389/step, 16.9199 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43159000 1920.4076 10405.9259 6825.3767 81.9686 -67794.8151 -550.6871 0.0000 0.0000 21730.9464 -27380.8770 307.0910 -49111.8234 -27206.1041 308.5052 -126.7286 -130.5253 311006.7204 -13.2460 -12.6748 PRESSURE: 43159500 517.341 -16.2236 53.912 -16.2236 -328.928 -786.174 53.912 -786.174 348.708 GPRESSURE: 43159500 571.459 -36.7816 38.3966 2.5316 -302.022 -705.792 228.801 -818.697 271.95 PRESSAVG: 43159500 -17.8057 10.1958 17.2244 10.1958 -7.4733 -15.5683 17.2244 -15.5683 -18.7593 GPRESSAVG: 43159500 -18.4061 9.26395 16.9745 10.8018 -9.11425 -16.5984 17.5903 -15.6069 -17.8717 TIMING: 43159500 CPU: 17911.4, 0.00892452/step Wall: 17911.4, 0.00892452/step, 16.9578 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43159500 1841.6567 10301.8022 6877.5338 79.0975 -67642.9195 -695.0537 0.0000 0.0000 21968.0811 -27269.8019 310.4420 -49237.8830 -27095.9225 309.4725 179.0405 180.4627 310944.1392 -14.6794 -15.1307 WRITING COORDINATES TO DCD FILE AT STEP 43160000 WRITING COORDINATES TO RESTART FILE AT STEP 43160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43160000 -137.004 82.1964 -98.3377 82.1964 -20.7142 180.03 -98.3377 180.03 -319.196 GPRESSURE: 43160000 6.68939 26.7979 -206.538 -96.5934 25.9572 -2.08108 -96.1354 209.195 -492.331 PRESSAVG: 43160000 39.2268 -30.016 -19.7489 -30.016 -10.8222 -34.8897 -19.7489 -34.8897 -1.52274 GPRESSAVG: 43160000 40.6374 -29.3052 -19.659 -30.148 -10.924 -35.2742 -20.6782 -32.9789 -1.65823 TIMING: 43160000 CPU: 17915.9, 0.00889924/step Wall: 17915.9, 0.00889924/step, 16.9085 hours remaining, 3726.070312 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: 43160000 1808.7538 10395.6023 6887.5663 81.2189 -67413.9038 -745.0689 0.0000 0.0000 22043.9651 -26941.8664 311.5144 -48985.8315 -26766.4408 310.2961 -158.9713 -153.2281 311059.1583 8.9606 9.3517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43160000 PRESSURE: 43160500 109.058 340.689 132.778 340.689 -53.8104 41.5799 132.778 41.5799 720.5 GPRESSURE: 43160500 83.3748 270.603 220.858 366.249 33.6926 305.237 24.7497 117.718 685.014 PRESSAVG: 43160500 24.932 -10.7437 -51.1885 -10.7437 -18.2221 -77.5041 -51.1885 -77.5041 -32.5212 GPRESSAVG: 43160500 26.076 -11.6549 -50.5322 -9.63906 -17.7249 -74.2418 -49.3145 -77.6339 -34.3401 TIMING: 43160500 CPU: 17920.3, 0.00890207/step Wall: 17920.3, 0.00890207/step, 16.9127 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43160500 1863.5974 10386.9113 6854.8932 74.4771 -67609.3759 -671.0697 0.0000 0.0000 21976.8251 -27123.7415 310.5656 -49100.5665 -26952.0666 311.4763 258.5823 267.3606 312165.7993 -8.6038 -8.6630 LDB: ============= START OF LOAD BALANCING ============== 17922.3 LDB: ============== END OF LOAD BALANCING =============== 17922.3 LDB: =============== DONE WITH MIGRATION ================ 17922.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17922.6 LDB: Largest compute 2599 load 0.038335 is 12.7% of average load 0.301168 LDB: Average compute 0.011332 is 3.8% of average load 0.301168 LDB: TIME 17922.6 LOAD: AVG 0.301168 MAX 0.333665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17922.6 LOAD: AVG 0.301168 MAX 0.333665 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17922.6 LOAD: AVG 0.301168 MAX 0.318914 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17922.6 LDB: =============== DONE WITH MIGRATION ================ 17922.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43161000 -584.988 242.895 -71.8029 242.895 -394.39 8.06302 -71.8029 8.06302 -3.20445 GPRESSURE: 43161000 -428.205 310.234 -136.906 213.981 -381.265 -108.471 32.5997 69.0431 -71.6145 PRESSAVG: 43161000 18.5446 15.3139 -13.0273 15.3139 22.2315 20.2689 -13.0273 20.2689 -21.6369 GPRESSAVG: 43161000 18.4068 17.0074 -10.5605 13.6201 22.7966 18.7334 -14.1192 19.8789 -21.8325 TIMING: 43161000 CPU: 17924.8, 0.00895684/step Wall: 17924.8, 0.00895684/step, 17.0155 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43161000 1913.2782 10241.5756 6890.0174 78.3004 -67435.4366 -781.1104 0.0000 0.0000 21976.6961 -27116.6794 310.5638 -49093.3755 -26937.0796 311.5230 -327.5276 -293.6946 311639.7506 6.3797 6.4570 PRESSURE: 43161500 -516.401 -12.6112 213.061 -12.6112 -84.5819 -248.522 213.061 -248.522 -336.701 GPRESSURE: 43161500 -477.33 -91.1983 111.514 190.449 -225.224 -244.126 -80.4884 -53.5966 -242.816 PRESSAVG: 43161500 -17.6324 32.2576 30.6864 32.2576 40.6468 -88.9123 30.6864 -88.9123 -9.77136 GPRESSAVG: 43161500 -18.2819 34.8795 28.4447 32.6313 40.044 -87.8004 29.6817 -89.5157 -8.73755 TIMING: 43161500 CPU: 17929.3, 0.00890966/step Wall: 17929.3, 0.00890966/step, 16.9246 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43161500 1898.4145 10352.6085 6834.7445 83.7981 -67567.6160 -710.0298 0.0000 0.0000 21896.1871 -27211.8931 309.4261 -49108.0802 -27039.2972 310.4899 -312.5611 -315.1235 312435.3510 4.4144 4.3415 PRESSURE: 43162000 -259.357 724.012 -352.476 724.012 -246.651 653.657 -352.476 653.657 -236.81 GPRESSURE: 43162000 -325.435 245.038 -356.568 718.958 -46.8809 541.041 -406.64 414.026 -341.996 PRESSAVG: 43162000 5.13066 74.6849 37.9784 74.6849 0.672209 -16.6259 37.9784 -16.6259 1.35062 GPRESSAVG: 43162000 6.51137 73.4334 37.2942 75.0268 -1.19428 -17.2458 38.8143 -17.0873 0.192343 TIMING: 43162000 CPU: 17933.7, 0.00892162/step Wall: 17933.7, 0.00892162/step, 16.9461 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43162000 1898.4807 10337.1330 6804.1241 87.0136 -67820.0159 -560.2205 0.0000 0.0000 21929.2691 -27324.2159 309.8936 -49253.4850 -27152.6933 310.3917 -247.6062 -238.1038 312100.9458 2.3845 1.8365 LDB: ============= START OF LOAD BALANCING ============== 17936.6 LDB: ============== END OF LOAD BALANCING =============== 17936.6 LDB: =============== DONE WITH MIGRATION ================ 17936.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17936.9 LDB: Largest compute 2605 load 0.039165 is 13.0% of average load 0.300140 LDB: Average compute 0.011336 is 3.8% of average load 0.300140 LDB: TIME 17936.9 LOAD: AVG 0.30014 MAX 0.324188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17936.9 LOAD: AVG 0.30014 MAX 0.324188 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17936.9 LOAD: AVG 0.30014 MAX 0.317978 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17936.9 LDB: =============== DONE WITH MIGRATION ================ 17936.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43162500 883.061 302.106 436.988 302.106 508.974 -262.767 436.988 -262.767 627.667 GPRESSURE: 43162500 806.522 233.627 385.61 406.453 478.933 -35.0702 373.125 -162.843 765.88 PRESSAVG: 43162500 2.77917 27.5174 -28.3446 27.5174 -19.1541 -38.4641 -28.3446 -38.4641 -0.738384 GPRESSAVG: 43162500 3.39976 29.2801 -28.6006 30.3161 -19.1145 -38.5614 -27.6326 -37.9793 -3.30065 TIMING: 43162500 CPU: 17938.2, 0.0089106/step Wall: 17938.2, 0.00891059/step, 16.9239 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43162500 1868.9361 10299.4188 6885.5755 77.9853 -67644.4171 -686.5217 0.0000 0.0000 22222.4314 -26976.5917 314.0364 -49199.0230 -26798.6726 310.8490 673.2340 683.7782 311427.0376 -5.7045 -6.3385 PRESSURE: 43163000 -955.578 -221.338 133.933 -221.338 -179.719 242.313 133.933 242.313 150.474 GPRESSURE: 43163000 -742.429 -264.06 -131.895 -133.512 -139.013 194.222 91.0624 211.637 5.67836 PRESSAVG: 43163000 -8.75965 23.687 38.4849 23.687 34.8219 21.6718 38.4849 21.6718 43.2526 GPRESSAVG: 43163000 -10.0975 22.5761 37.5365 24.658 34.4309 23.1045 39.3765 21.2704 42.469 TIMING: 43163000 CPU: 17942.6, 0.00890526/step Wall: 17942.6, 0.00890526/step, 16.9126 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43163000 1854.0974 10305.5423 6877.0448 83.8348 -67718.1137 -726.9810 0.0000 0.0000 22059.8825 -27264.6928 311.7393 -49324.5753 -27090.8024 311.0455 -328.2746 -291.9210 311009.4305 23.1049 22.2675 PRESSURE: 43163500 -124.431 317.103 142.338 317.103 565.515 -141.396 142.338 -141.396 129.109 GPRESSURE: 43163500 -216.269 239.098 437.529 98.5663 727.711 -256.234 -21.4774 -51.8385 155.039 PRESSAVG: 43163500 -16.1352 30.7553 -68.0632 30.7553 23.2992 -18.7267 -68.0632 -18.7267 -18.2476 GPRESSAVG: 43163500 -14.9056 32.0314 -68.9997 29.5657 23.4978 -21.0162 -68.2155 -18.6401 -16.8882 TIMING: 43163500 CPU: 17947.1, 0.00892261/step Wall: 17947.1, 0.00892261/step, 16.9443 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43163500 1881.1953 10428.4594 6863.4226 79.5148 -67973.7974 -511.5127 0.0000 0.0000 22019.1948 -27213.5231 311.1644 -49232.7179 -27038.0993 310.3904 190.0642 222.1602 310875.6611 -3.6945 -2.7654 LDB: ============= START OF LOAD BALANCING ============== 17950.8 LDB: ============== END OF LOAD BALANCING =============== 17950.8 LDB: =============== DONE WITH MIGRATION ================ 17950.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17951.2 LDB: Largest compute 2599 load 0.038386 is 12.8% of average load 0.300771 LDB: Average compute 0.011357 is 3.8% of average load 0.300771 LDB: TIME 17951.2 LOAD: AVG 0.300771 MAX 0.328722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17951.2 LOAD: AVG 0.300771 MAX 0.328722 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17951.2 LOAD: AVG 0.300771 MAX 0.318501 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17951.2 LDB: =============== DONE WITH MIGRATION ================ 17951.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43164000 -474.847 -93.3741 -332.072 -93.3741 -714.409 394.843 -332.072 394.843 -452.759 GPRESSURE: 43164000 -315.678 -135.415 -312.204 161.446 -725.467 74.5384 -246.683 321.705 -467.448 PRESSAVG: 43164000 2.47079 45.6534 -17.5012 45.6534 -30.0458 8.87252 -17.5012 8.87252 -18.746 GPRESSAVG: 43164000 3.20403 47.71 -15.4666 45.185 -29.5054 8.487 -19.4121 7.23647 -20.2333 TIMING: 43164000 CPU: 17951.6, 0.00895619/step Wall: 17951.6, 0.00895619/step, 17.0068 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43164000 1887.8922 10303.6926 6924.6883 89.6325 -67820.6353 -769.9230 0.0000 0.0000 21908.9405 -27475.7120 309.6063 -49384.6526 -27303.6987 309.7803 -547.3385 -502.8642 309836.3342 -15.4403 -15.5115 PRESSURE: 43164500 -171.1 123.829 251.726 123.829 201.439 -487.937 251.726 -487.937 130.055 GPRESSURE: 43164500 -183.048 271.887 68.7416 -97.2207 236.363 -435.728 358.193 -596.104 144.912 PRESSAVG: 43164500 14.33 25.572 -3.71108 25.572 -44.3787 15.1116 -3.71108 15.1116 18.7602 GPRESSAVG: 43164500 13.6524 25.5369 -4.61377 26.9368 -44.2312 14.7135 -3.91331 15.1553 18.7353 TIMING: 43164500 CPU: 17956.1, 0.00897745/step Wall: 17956.1, 0.00897745/step, 17.0459 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43164500 1890.0283 10427.3053 6879.6801 86.7044 -67860.9223 -658.9057 0.0000 0.0000 22126.2535 -27109.8565 312.6773 -49236.1099 -26929.1016 310.5789 53.4645 66.0755 310005.8041 -3.7629 -3.9478 WRITING COORDINATES TO DCD FILE AT STEP 43165000 WRITING COORDINATES TO RESTART FILE AT STEP 43165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43165000 -35.2157 -124.983 40.4784 -124.983 621.789 -40.806 40.4784 -40.806 716.194 GPRESSURE: 43165000 2.3975 -206.569 -142.063 -125.77 610.837 78.8577 193.91 77.9907 750.516 PRESSAVG: 43165000 -37.9662 32.4843 -7.78264 32.4843 15.7875 -41.4785 -7.78264 -41.4785 -15.6875 GPRESSAVG: 43165000 -36.655 29.7613 -6.66849 32.4237 14.599 -42.688 -7.38662 -40.8917 -14.8751 TIMING: 43165000 CPU: 17960.6, 0.00899542/step Wall: 17960.6, 0.00899543/step, 17.0788 hours remaining, 3726.070312 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: 43165000 1892.3651 10383.8634 6780.8605 85.9196 -68004.0635 -549.7888 0.0000 0.0000 21853.1786 -27557.6650 308.8183 -49410.8436 -27378.8081 310.3121 434.2558 454.5835 310156.9784 -12.6221 -12.3104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43165000 LDB: ============= START OF LOAD BALANCING ============== 17965.2 LDB: ============== END OF LOAD BALANCING =============== 17965.2 LDB: =============== DONE WITH MIGRATION ================ 17965.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17965.5 LDB: Largest compute 2492 load 0.037484 is 12.4% of average load 0.301819 LDB: Average compute 0.011360 is 3.8% of average load 0.301819 LDB: TIME 17965.5 LOAD: AVG 0.301819 MAX 0.325439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17965.5 LOAD: AVG 0.301819 MAX 0.325439 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17965.5 LOAD: AVG 0.301819 MAX 0.319651 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17965.5 LDB: =============== DONE WITH MIGRATION ================ 17965.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43165500 299.89 -88.7678 -536.649 -88.7678 -172.119 168.281 -536.649 168.281 180.272 GPRESSURE: 43165500 306.236 -111.091 -585.912 -38.2624 -130.305 14.5573 -464.384 200.521 170.275 PRESSAVG: 43165500 26.0714 21.6059 -17.1819 21.6059 20.7724 24.2348 -17.1819 24.2348 -7.61647 GPRESSAVG: 43165500 25.1662 21.0124 -17.2077 22.4329 19.0926 25.7 -19.1476 23.6443 -8.64525 TIMING: 43165500 CPU: 17965, 0.00888389/step Wall: 17965, 0.00888388/step, 16.8658 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43165500 1944.6615 10285.5256 6888.5063 85.1037 -67575.9663 -686.5590 0.0000 0.0000 21971.6296 -27087.0987 310.4922 -49058.7283 -26913.8550 309.8888 102.6810 115.4022 311478.7980 13.0757 11.8712 PRESSURE: 43166000 -213.912 121.538 -404.256 121.538 75.4734 -454.559 -404.256 -454.559 -328.219 GPRESSURE: 43166000 -116.223 54.9276 -431.249 95.8115 124.829 -253.158 -425.753 -346.78 -415.374 PRESSAVG: 43166000 -15.2754 -9.30466 -41.3754 -9.30466 -34.8919 -23.5009 -41.3754 -23.5009 -16.6676 GPRESSAVG: 43166000 -16.8617 -8.14342 -42.2971 -9.51 -35.1462 -23.1683 -38.9188 -25.1504 -16.4657 TIMING: 43166000 CPU: 17969.4, 0.00885223/step Wall: 17969.4, 0.00885223/step, 16.8045 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43166000 1874.3120 10339.2534 6791.1220 84.0346 -67443.7137 -830.7183 0.0000 0.0000 22191.3286 -26994.3813 313.5969 -49185.7099 -26815.7204 311.7555 -155.5525 -135.5897 313568.5440 -22.2783 -22.8246 PRESSURE: 43166500 -545.259 30.0065 358.097 30.0065 524.461 -119.313 358.097 -119.313 -421.499 GPRESSURE: 43166500 -404.49 -50.2122 236.833 71.2675 462.449 29.7646 273.436 -25.2815 -427.373 PRESSAVG: 43166500 -31.1116 -7.16195 -29.6332 -7.16195 32.4916 -28.1174 -29.6332 -28.1174 -3.60922 GPRESSAVG: 43166500 -30.5564 -10.2431 -29.5218 -9.24983 31.2266 -26.7772 -28.078 -30.6653 -2.61912 TIMING: 43166500 CPU: 17973.9, 0.00889671/step Wall: 17973.9, 0.00889671/step, 16.8877 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43166500 1876.7741 10425.6511 6812.5984 85.2339 -67799.2975 -703.6071 0.0000 0.0000 22028.6093 -27274.0378 311.2974 -49302.6471 -27105.6187 310.6983 -147.4322 -123.1381 310561.1494 -0.7431 -0.6496 LDB: ============= START OF LOAD BALANCING ============== 17979.4 LDB: ============== END OF LOAD BALANCING =============== 17979.4 LDB: =============== DONE WITH MIGRATION ================ 17979.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17979.7 LDB: Largest compute 2597 load 0.038840 is 12.9% of average load 0.301452 LDB: Average compute 0.011330 is 3.8% of average load 0.301452 LDB: TIME 17979.7 LOAD: AVG 0.301452 MAX 0.323159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17979.7 LOAD: AVG 0.301452 MAX 0.323159 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17979.7 LOAD: AVG 0.301452 MAX 0.318604 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17979.7 LDB: =============== DONE WITH MIGRATION ================ 17979.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43167000 -329.049 -137.97 123.17 -137.97 -476.623 -371.89 123.17 -371.89 606.845 GPRESSURE: 43167000 -381.478 -100.128 -84.2204 -99.3855 -320.157 -204.286 87.6135 -517.794 552.613 PRESSAVG: 43167000 26.2329 -7.81164 5.12928 -7.81164 0.569403 40.4177 5.12928 40.4177 -15.8575 GPRESSAVG: 43167000 25.6803 -6.15265 3.23894 -7.40654 2.24725 37.7584 6.43423 39.3476 -15.7286 TIMING: 43167000 CPU: 17978.3, 0.00895112/step Wall: 17978.3, 0.00895112/step, 16.9897 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43167000 1800.1804 10391.8184 6834.8338 83.1221 -67505.4536 -671.3104 0.0000 0.0000 21804.4290 -27262.3803 308.1294 -49066.8093 -27088.8053 311.0406 -66.2757 -49.6739 312136.9825 3.6483 4.0663 PRESSURE: 43167500 -253.308 46.7487 -101.614 46.7487 -112.693 -282.249 -101.614 -282.249 260.287 GPRESSURE: 43167500 -103.654 58.1376 -95.9964 -55.8847 -134.403 -293.471 -263.211 -159.116 179.618 PRESSAVG: 43167500 -0.961632 -54.1119 -13.97 -54.1119 -12.459 -45.4743 -13.97 -45.4743 -14.4225 GPRESSAVG: 43167500 0.296863 -55.9108 -12.9387 -52.7613 -13.2689 -45.8316 -15.3568 -45.3868 -14.6835 TIMING: 43167500 CPU: 17982.8, 0.00895/step Wall: 17982.8, 0.00895/step, 16.9864 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43167500 1894.3814 10363.3238 6895.4336 86.7805 -67824.2094 -547.6817 0.0000 0.0000 21787.5961 -27344.3758 307.8915 -49131.9719 -27176.7074 310.5531 -35.2380 -19.4798 311837.6149 -9.2810 -9.2185 PRESSURE: 43168000 99.8688 -176.953 -30.6774 -176.953 -406.753 -331.951 -30.6774 -331.951 183.071 GPRESSURE: 43168000 95.9317 55.3457 -40.3887 -134.079 -333.782 -215.957 -29.3981 -447.624 133.454 PRESSAVG: 43168000 26.459 12.2258 -29.8189 12.2258 12.3563 -63.3695 -29.8189 -63.3695 15.8485 GPRESSAVG: 43168000 27.399 11.5743 -28.7528 12.2809 11.0419 -60.9982 -29.927 -62.9016 17.7854 TIMING: 43168000 CPU: 17987.2, 0.00883622/step Wall: 17987.2, 0.00883622/step, 16.7692 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43168000 1861.9378 10359.4999 6876.2262 81.7815 -67779.8923 -631.3566 0.0000 0.0000 22112.1042 -27119.6992 312.4773 -49231.8034 -26945.8604 310.8531 -41.2708 -34.7990 311611.1634 18.2213 18.7421 PRESSURE: 43168500 361.698 -431.902 554.662 -431.902 230.086 -154.065 554.662 -154.065 303.206 GPRESSURE: 43168500 315.558 -408.243 537.985 -323.215 333.669 -121.739 493.118 -1.15276 267.845 PRESSAVG: 43168500 10.1223 -48.1996 -48.559 -48.1996 4.80218 -76.8632 -48.559 -76.8632 6.92244 GPRESSAVG: 43168500 9.16201 -48.2541 -48.688 -46.2134 4.89271 -77.614 -49.1459 -76.679 9.35559 TIMING: 43168500 CPU: 17991.7, 0.00890702/step Wall: 17991.7, 0.00890702/step, 16.9023 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43168500 1900.5633 10343.0911 6867.3250 93.6083 -67858.8862 -441.5079 0.0000 0.0000 21968.8352 -27126.9711 310.4527 -49095.8064 -26956.8295 311.7914 298.3299 305.6907 310460.0074 7.2823 7.8034 LDB: ============= START OF LOAD BALANCING ============== 17993.6 LDB: ============== END OF LOAD BALANCING =============== 17993.6 LDB: =============== DONE WITH MIGRATION ================ 17993.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 17994 LDB: Largest compute 2501 load 0.036665 is 12.1% of average load 0.302078 LDB: Average compute 0.011370 is 3.8% of average load 0.302078 LDB: TIME 17994 LOAD: AVG 0.302078 MAX 0.324113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 17994 LOAD: AVG 0.302078 MAX 0.324113 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 17994 LOAD: AVG 0.302078 MAX 0.320193 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 17994 LDB: =============== DONE WITH MIGRATION ================ 17994 Info: useSync: 1 useProxySync: 0 PRESSURE: 43169000 208.422 -134.184 -12.8029 -134.184 637.135 -54.2861 -12.8029 -54.2861 -374.076 GPRESSURE: 43169000 47.717 -100.426 49.2438 -116.907 755.421 -196.677 -185.474 -214.722 -243.868 PRESSAVG: 43169000 -28.7073 -15.9642 14.9718 -15.9642 56.5872 -11.8224 14.9718 -11.8224 20.3342 GPRESSAVG: 43169000 -28.5213 -13.1988 15.4576 -18.5666 56.186 -13.0119 14.4037 -12.9733 20.3425 TIMING: 43169000 CPU: 17996.1, 0.00888638/step Wall: 17996.1, 0.00888638/step, 16.8619 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43169000 1880.2457 10332.6828 6807.0283 71.0411 -67486.8151 -696.5185 0.0000 0.0000 21859.1906 -27233.1450 308.9033 -49092.3357 -27063.0571 310.0237 157.1603 186.4235 311079.8976 16.0714 16.0024 PRESSURE: 43169500 172.32 -4.35904 187.283 -4.35904 -309.149 99.1619 187.283 99.1619 109.41 GPRESSURE: 43169500 158.04 -20.7239 279.319 -48.5497 -216.356 151.493 126.827 12.8085 150.06 PRESSAVG: 43169500 -54.4109 -47.0986 44.964 -47.0986 40.4578 0.950437 44.964 0.950437 -6.44027 GPRESSAVG: 43169500 -55.0863 -48.4695 43.5984 -46.9391 40.856 -0.934955 46.2993 0.856975 -6.16326 TIMING: 43169500 CPU: 18000.6, 0.00885803/step Wall: 18000.6, 0.00885803/step, 16.8069 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43169500 1864.2315 10312.5558 6812.0834 81.7612 -67691.4789 -700.7262 0.0000 0.0000 21906.6711 -27414.9019 309.5742 -49321.5730 -27241.7626 309.6019 -9.1397 30.5811 311238.2079 -6.7978 -6.7978 WRITING COORDINATES TO DCD FILE AT STEP 43170000 WRITING COORDINATES TO RESTART FILE AT STEP 43170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43170000 539.65 202.529 105.551 202.529 -65.3928 -310.159 105.551 -310.159 -235.783 GPRESSURE: 43170000 599.02 64.7112 148.385 228.097 -180.453 -366.767 -114.395 -198.555 -111.359 PRESSAVG: 43170000 -83.6565 3.04334 18.587 3.04334 43.7179 -38.6701 18.587 -38.6701 -31.1203 GPRESSAVG: 43170000 -82.8097 2.75057 18.1322 4.47653 42.9414 -36.5895 19.0464 -38.5523 -31.9007 TIMING: 43170000 CPU: 18005, 0.0089301/step Wall: 18005, 0.0089301/step, 16.9424 hours remaining, 3726.070312 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: 43170000 1856.3642 10312.9763 6816.4906 91.5881 -67746.1333 -638.7819 0.0000 0.0000 22090.0346 -27217.4613 312.1654 -49307.4959 -27031.4774 309.5774 79.4914 102.4027 311782.0254 -23.6863 -23.9230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43170000 LDB: ============= START OF LOAD BALANCING ============== 18007.9 LDB: ============== END OF LOAD BALANCING =============== 18007.9 LDB: =============== DONE WITH MIGRATION ================ 18007.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18008.2 LDB: Largest compute 2511 load 0.037377 is 12.4% of average load 0.301186 LDB: Average compute 0.011335 is 3.8% of average load 0.301186 LDB: TIME 18008.2 LOAD: AVG 0.301186 MAX 0.333452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18008.2 LOAD: AVG 0.301186 MAX 0.333452 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18008.2 LOAD: AVG 0.301186 MAX 0.318206 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18008.2 LDB: =============== DONE WITH MIGRATION ================ 18008.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43170500 199.72 -680.532 -293.797 -680.532 -364.276 -407.96 -293.797 -407.96 -614.483 GPRESSURE: 43170500 131.333 -389.378 -285.993 -687.699 -367.098 -320.886 -292.83 -232.524 -457.057 PRESSAVG: 43170500 9.28039 -48.5627 -18.22 -48.5627 5.08448 -55.8372 -18.22 -55.8372 2.07819 GPRESSAVG: 43170500 9.51901 -47.5812 -17.7928 -50.8321 5.14392 -55.1571 -18.4366 -54.3688 0.941642 TIMING: 43170500 CPU: 18009.5, 0.0089356/step Wall: 18009.5, 0.0089356/step, 16.9516 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43170500 1882.1311 10353.5321 6857.7017 95.1179 -67916.6971 -622.4277 0.0000 0.0000 22153.9304 -27196.7117 313.0684 -49350.6420 -27029.2355 311.0309 -259.6797 -230.9406 310688.2690 5.4810 5.2015 PRESSURE: 43171000 -32.196 -141.803 331.571 -141.803 168.342 238.578 331.571 238.578 133.576 GPRESSURE: 43171000 -34.2683 -175.514 331.173 -247.6 195.289 121.286 440.056 80.5136 153.297 PRESSAVG: 43171000 2.21926 -44.6866 25.5776 -44.6866 47.2929 37.0753 25.5776 37.0753 4.70114 GPRESSAVG: 43171000 1.63431 -44.7123 24.4909 -45.8893 44.8613 36.4788 28.093 38.8915 4.85456 TIMING: 43171000 CPU: 18013.9, 0.00883697/step Wall: 18013.9, 0.00883698/step, 16.7633 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43171000 1888.7619 10493.1651 6841.3585 99.6092 -67916.9407 -474.7339 0.0000 0.0000 22051.5941 -27017.1857 311.6222 -49068.7799 -26844.1851 311.9080 89.9074 104.7726 312226.7181 18.0711 17.1167 PRESSURE: 43171500 265.841 111.14 -83.1886 111.14 594.011 -85.5938 -83.1886 -85.5938 586.911 GPRESSURE: 43171500 424.759 53.6579 -53.1461 121.588 675.581 -37.1218 -161.935 -35.2353 444.618 PRESSAVG: 43171500 -3.3005 43.1306 21.0579 43.1306 48.193 11.7055 21.0579 11.7055 -0.81815 GPRESSAVG: 43171500 -5.10877 42.7246 22.0222 44.2991 50.1933 9.99577 19.6837 12.5131 1.9874 TIMING: 43171500 CPU: 18018.3, 0.00885249/step Wall: 18018.3, 0.00885249/step, 16.7915 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43171500 1842.7356 10354.4655 6855.5799 75.7791 -67883.3023 -506.5578 0.0000 0.0000 22256.0386 -27005.2614 314.5113 -49261.3000 -26835.7799 312.2200 482.2546 514.9862 311415.7825 14.6915 15.6907 LDB: ============= START OF LOAD BALANCING ============== 18022.1 LDB: ============== END OF LOAD BALANCING =============== 18022.1 LDB: =============== DONE WITH MIGRATION ================ 18022.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18022.4 LDB: Largest compute 143 load 0.037025 is 12.3% of average load 0.301827 LDB: Average compute 0.011381 is 3.8% of average load 0.301827 LDB: TIME 18022.4 LOAD: AVG 0.301827 MAX 0.331809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18022.4 LOAD: AVG 0.301827 MAX 0.331809 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18022.4 LOAD: AVG 0.301827 MAX 0.318938 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18022.4 LDB: =============== DONE WITH MIGRATION ================ 18022.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43172000 468.905 183.254 -12.0008 183.254 244.503 -200.779 -12.0008 -200.779 130.363 GPRESSURE: 43172000 597.374 102.102 20.1632 185.889 78.2107 -238.246 100.871 -81.1203 185.838 PRESSAVG: 43172000 42.5624 -43.916 -42.0863 -43.916 0.822849 11.2355 -42.0863 11.2355 -14.5193 GPRESSAVG: 43172000 43.0877 -43.6066 -42.5902 -44.0418 1.48833 11.089 -40.8235 8.9489 -15.2061 TIMING: 43172000 CPU: 18022.8, 0.00892683/step Wall: 18022.8, 0.00892683/step, 16.9312 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43172000 1808.6109 10485.5387 6808.9094 67.0172 -67992.4614 -501.2843 0.0000 0.0000 22123.3455 -27200.3241 312.6362 -49323.6696 -27038.5408 311.6756 281.2570 287.1409 310927.0138 9.6220 9.7900 PRESSURE: 43172500 411.827 -196.064 237.775 -196.064 239.955 -9.47105 237.775 -9.47105 998.925 GPRESSURE: 43172500 269.444 -181.711 144.836 -174.11 255.83 -37.6109 172.36 89.4593 1135.43 PRESSAVG: 43172500 -29.9766 9.59505 -1.05482 9.59505 36.5331 13.8463 -1.05482 13.8463 -3.14727 GPRESSAVG: 43172500 -30.9367 10.8669 -1.94672 9.92663 36.5333 15.4671 -0.284263 13.7188 -3.1567 TIMING: 43172500 CPU: 18027.3, 0.00890381/step Wall: 18027.3, 0.00890381/step, 16.8863 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43172500 1895.8991 10460.3523 6871.6587 79.6325 -67684.8455 -451.9558 0.0000 0.0000 21870.0052 -26959.2535 309.0561 -48829.2587 -26792.4316 311.6539 550.2356 553.5668 311642.0455 1.1364 0.8133 PRESSURE: 43173000 -199.969 175.578 187.55 175.578 -102.641 198.51 187.55 198.51 -399.31 GPRESSURE: 43173000 -121.723 117.936 266.947 251.57 -210.673 92.6755 103.509 174.625 -327.836 PRESSAVG: 43173000 -30.3693 32.0449 14.5571 32.0449 -28.9098 72.5894 14.5571 72.5894 -13.6802 GPRESSAVG: 43173000 -31.1707 30.0071 15.1782 32.5655 -27.4984 72.0476 14.2488 72.8305 -12.631 TIMING: 43173000 CPU: 18031.7, 0.00885305/step Wall: 18031.7, 0.00885305/step, 16.7888 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43173000 1918.1631 10383.4419 6855.1638 89.0038 -67801.2731 -500.7220 0.0000 0.0000 22002.5468 -27053.6757 310.9291 -49056.2225 -26882.4762 311.3354 -233.9731 -220.0774 312448.3615 -24.3197 -23.7667 LDB: ============= START OF LOAD BALANCING ============== 18036.3 LDB: ============== END OF LOAD BALANCING =============== 18036.3 LDB: =============== DONE WITH MIGRATION ================ 18036.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18036.7 LDB: Largest compute 104 load 0.036755 is 12.2% of average load 0.300881 LDB: Average compute 0.011353 is 3.8% of average load 0.300881 LDB: TIME 18036.7 LOAD: AVG 0.300881 MAX 0.324488 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18036.7 LOAD: AVG 0.300881 MAX 0.324488 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18036.7 LOAD: AVG 0.300881 MAX 0.318881 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18036.7 LDB: =============== DONE WITH MIGRATION ================ 18036.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43173500 -158.546 202.377 -194.032 202.377 -366.625 184.868 -194.032 184.868 94.0724 GPRESSURE: 43173500 84.1539 204.22 -236.053 210.727 -394.883 154.96 -307.558 2.70891 -30.8868 PRESSAVG: 43173500 19.0144 65.2149 0.619387 65.2149 -32.7069 24.2109 0.619387 24.2109 10.6912 GPRESSAVG: 43173500 17.7103 64.4913 0.761462 64.1768 -32.0928 24.6525 1.11264 25.1194 8.4189 TIMING: 43173500 CPU: 18036.1, 0.00889231/step Wall: 18036.1, 0.00889231/step, 16.862 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43173500 1822.7269 10351.9143 6886.4583 82.0361 -67998.5363 -587.9994 0.0000 0.0000 21884.6623 -27558.7377 309.2632 -49443.4000 -27392.7932 310.4713 -143.6994 -113.8719 312346.1095 -1.0005 -1.9878 PRESSURE: 43174000 -86.8176 -372.051 177.285 -372.051 349.343 372.213 177.285 372.213 -538.738 GPRESSURE: 43174000 -158.73 -304.134 129.132 -354.614 458.81 365.513 282.432 238.661 -576.469 PRESSAVG: 43174000 42.2869 -16.1984 -29.6615 -16.1984 -74.5278 10.854 -29.6615 10.854 18.5836 GPRESSAVG: 43174000 42.0842 -17.23 -30.0744 -14.0989 -73.9169 11.1428 -31.0303 10.6359 16.4193 TIMING: 43174000 CPU: 18040.6, 0.00883549/step Wall: 18040.6, 0.00883549/step, 16.7531 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43174000 1881.4458 10186.6171 6820.8919 75.2389 -67647.1933 -681.3374 0.0000 0.0000 21905.8092 -27458.5278 309.5621 -49364.3370 -27287.1943 308.7484 -92.0710 -92.1295 311588.8532 -4.5524 -5.1378 PRESSURE: 43174500 -641.437 -20.3208 -127.398 -20.3208 -34.6825 -454.447 -127.398 -454.447 -483.193 GPRESSURE: 43174500 -529.547 134.085 -249.254 198.198 -214.901 -447.095 -47.5626 -290.797 -309.328 PRESSAVG: 43174500 -2.62401 12.1929 9.56081 12.1929 -28.3547 -41.7367 9.56081 -41.7367 -14.2714 GPRESSAVG: 43174500 -1.18376 12.848 9.68131 12.4439 -29.5026 -40.9568 10.5603 -43.1362 -14.1063 TIMING: 43174500 CPU: 18045, 0.00886014/step Wall: 18045, 0.00886014/step, 16.7986 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43174500 1856.6137 10325.3727 6826.4894 84.2921 -67775.4157 -724.5129 0.0000 0.0000 21844.6066 -27562.5540 308.6972 -49407.1606 -27383.3572 308.7955 -386.4375 -351.2587 310741.7667 -15.0834 -14.9309 LDB: ============= START OF LOAD BALANCING ============== 18050.5 LDB: ============== END OF LOAD BALANCING =============== 18050.5 LDB: =============== DONE WITH MIGRATION ================ 18050.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18050.8 LDB: Largest compute 2528 load 0.037650 is 12.5% of average load 0.301287 LDB: Average compute 0.011366 is 3.8% of average load 0.301287 LDB: TIME 18050.8 LOAD: AVG 0.301287 MAX 0.326829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18050.8 LOAD: AVG 0.301287 MAX 0.326829 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18050.8 LOAD: AVG 0.301287 MAX 0.318149 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18050.8 LDB: =============== DONE WITH MIGRATION ================ 18050.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43175000 WRITING COORDINATES TO RESTART FILE AT STEP 43175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43175000 -115.065 -169.859 119.901 -169.859 201.561 32.2542 119.901 32.2542 162.008 GPRESSURE: 43175000 -128.057 -37.8432 143.539 -201.436 239.285 -91.9695 35.039 144.335 186.353 PRESSAVG: 43175000 -37.165 43.633 -19.2121 43.633 41.6744 -99.2518 -19.2121 -99.2518 -9.0455 GPRESSAVG: 43175000 -38.3166 43.5103 -21.7813 42.7876 42.9128 -101.847 -17.2367 -97.2693 -9.16889 TIMING: 43175000 CPU: 18049.4, 0.00892465/step Wall: 18049.4, 0.00892465/step, 16.9196 hours remaining, 3726.070312 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: 43175000 1835.2725 10362.1256 6818.9611 92.0512 -67751.2124 -637.2654 0.0000 0.0000 21856.0221 -27424.0453 308.8585 -49280.0674 -27246.1916 308.4265 82.8346 99.1934 311629.1493 -1.5120 -1.5242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43175000 PRESSURE: 43175500 -218.768 255.912 307.491 255.912 -110.909 -139.608 307.491 -139.608 113.427 GPRESSURE: 43175500 -157.865 206.043 378.907 136.304 -203.312 -19.6325 250.372 -204.279 202.512 PRESSAVG: 43175500 -17.0134 42.108 4.9442 42.108 0.104238 -41.331 4.9442 -41.331 -27.5513 GPRESSAVG: 43175500 -16.9572 41.1123 5.51313 41.0098 -0.363476 -41.5995 3.29994 -42.6342 -25.9444 TIMING: 43175500 CPU: 18053.9, 0.00883595/step Wall: 18053.9, 0.00883595/step, 16.7503 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43175500 1853.3396 10501.7077 6842.7925 90.5690 -67785.1389 -600.5361 0.0000 0.0000 21832.5337 -27264.7324 308.5266 -49097.2661 -27095.0565 309.5028 -72.0833 -52.8884 310839.2764 -14.8202 -14.4217 PRESSURE: 43176000 162.532 -146.528 -33.1545 -146.528 -133.396 447.557 -33.1545 447.557 -454.843 GPRESSURE: 43176000 50.5528 -174.276 -44.6636 -100.655 54.7167 569.168 -75.3755 359.952 -402.161 PRESSAVG: 43176000 -46.6926 21.9657 36.0948 21.9657 76.9063 -4.95125 36.0948 -4.95125 -20.8118 GPRESSAVG: 43176000 -48.9121 21.4233 35.0211 23.1915 78.2169 -4.29089 35.6353 -2.71202 -19.7471 TIMING: 43176000 CPU: 18058.3, 0.00889917/step Wall: 18058.3, 0.00889917/step, 16.8689 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43176000 1828.0229 10373.0275 6893.8853 69.5215 -67664.8090 -726.9728 0.0000 0.0000 21948.7125 -27278.6121 310.1683 -49227.3246 -27102.0092 309.8889 -141.9023 -98.9639 310659.7624 3.1340 3.1859 PRESSURE: 43176500 195.064 750.414 -147.108 750.414 10.0598 91.3851 -147.108 91.3851 263.065 GPRESSURE: 43176500 324.257 670.338 -162.735 612.283 42.6209 46.6677 -172.024 54.4357 75.7837 PRESSAVG: 43176500 -9.36645 56.8456 23.2005 56.8456 27.8503 -16.279 23.2005 -16.279 29.6757 GPRESSAVG: 43176500 -10.0351 56.6178 22.0625 56.5648 26.02 -16.5341 24.2514 -16.2694 30.4 TIMING: 43176500 CPU: 18062.8, 0.00899569/step Wall: 18062.8, 0.00899569/step, 17.0506 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43176500 1880.8030 10361.4262 6896.3877 96.3889 -67902.1116 -494.8173 0.0000 0.0000 22029.4007 -27132.5225 311.3086 -49161.9232 -26965.3527 310.1050 156.0631 147.5538 311018.4388 16.0532 15.4617 LDB: ============= START OF LOAD BALANCING ============== 18064.8 LDB: ============== END OF LOAD BALANCING =============== 18064.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18064.8 LDB: ============= START OF LOAD BALANCING ============== 18065.1 LDB: Largest compute 107 load 0.037782 is 12.5% of average load 0.301062 LDB: Average compute 0.011329 is 3.8% of average load 0.301062 LDB: TIME 18065.1 LOAD: AVG 0.301062 MAX 0.329761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18065.1 LOAD: AVG 0.301062 MAX 0.329761 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18065.1 LOAD: AVG 0.301062 MAX 0.318628 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18065.1 LDB: =============== DONE WITH MIGRATION ================ 18065.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43177000 181.381 257.911 -36.9402 257.911 126.737 402.496 -36.9402 402.496 148.615 GPRESSURE: 43177000 92.9707 396.79 -151.204 248.634 146.536 405.22 118.709 83.2557 279.291 PRESSAVG: 43177000 -41.8014 22.571 11.9985 22.571 108.08 -36.5833 11.9985 -36.5833 -9.79443 GPRESSAVG: 43177000 -43.5539 21.6323 11.4015 22.6202 107.775 -37.032 13.2259 -37.1635 -9.5566 TIMING: 43177000 CPU: 18067.3, 0.00902302/step Wall: 18067.3, 0.00902302/step, 17.1011 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43177000 1905.1267 10404.9444 6815.8343 77.9887 -67780.2594 -627.4583 0.0000 0.0000 22084.5945 -27119.2292 312.0886 -49203.8236 -26935.4331 311.1202 152.2445 172.9326 310311.8961 18.8280 18.2216 PRESSURE: 43177500 -134.563 312.139 128.594 312.139 35.2663 -116.255 128.594 -116.255 -583.652 GPRESSURE: 43177500 -97.3004 304.491 49.9835 401.839 -117.742 -35.9356 53.399 63.9449 -407.925 PRESSAVG: 43177500 -32.547 -12.6198 39.6563 -12.6198 11.0395 3.51589 39.6563 3.51589 -57.5202 GPRESSAVG: 43177500 -31.3459 -12.577 41.2409 -12.5434 11.8405 2.18943 38.9963 1.95511 -57.9761 TIMING: 43177500 CPU: 18071.8, 0.00894524/step Wall: 18071.8, 0.00894524/step, 16.9525 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43177500 1880.0280 10426.3796 6832.1522 119.8957 -67754.7512 -668.7124 0.0000 0.0000 21851.3557 -27313.6524 308.7925 -49165.0081 -27140.8028 309.8842 -227.6496 -207.6560 311314.3640 -26.3426 -25.8272 PRESSURE: 43178000 372.968 -25.086 83.6832 -25.086 158.469 -135.193 83.6832 -135.193 -377.556 GPRESSURE: 43178000 345.544 4.9208 -4.67427 -89.2557 206.768 67.4974 29.2398 -139.479 -433.155 PRESSAVG: 43178000 25.091 62.4381 27.2548 62.4381 -3.13197 -28.2953 27.2548 -28.2953 -4.65213 GPRESSAVG: 43178000 24.1872 63.3439 26.3678 63.5336 -2.11778 -27.4162 25.3081 -30.2538 -4.99965 TIMING: 43178000 CPU: 18076.3, 0.0089995/step Wall: 18076.3, 0.0089995/step, 17.054 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43178000 1902.6280 10427.4890 6768.9735 72.5567 -67729.6984 -551.1964 0.0000 0.0000 22014.5182 -27094.7294 311.0983 -49109.2476 -26916.2965 310.6647 51.2938 39.7193 311446.5763 5.7690 5.6899 LDB: ============= START OF LOAD BALANCING ============== 18079.1 LDB: ============== END OF LOAD BALANCING =============== 18079.1 LDB: =============== DONE WITH MIGRATION ================ 18079.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18079.5 LDB: Largest compute 2529 load 0.037686 is 12.5% of average load 0.301592 LDB: Average compute 0.011349 is 3.8% of average load 0.301592 LDB: TIME 18079.5 LOAD: AVG 0.301592 MAX 0.326867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18079.5 LOAD: AVG 0.301592 MAX 0.326867 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18079.5 LOAD: AVG 0.301592 MAX 0.319049 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18079.5 LDB: =============== DONE WITH MIGRATION ================ 18079.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43178500 -6.27767 65.5798 129.759 65.5798 -60.162 -83.4305 129.759 -83.4305 -347.935 GPRESSURE: 43178500 -83.3779 -18.793 141.907 -71.7736 -82.1617 -64.7348 245.609 53.014 -243.718 PRESSAVG: 43178500 -16.0318 20.3133 14.5391 20.3133 -22.493 -41.6185 14.5391 -41.6185 -4.03924 GPRESSAVG: 43178500 -16.7837 19.9472 13.4469 19.3023 -21.4218 -43.3342 16.8039 -41.0453 -3.60462 TIMING: 43178500 CPU: 18080.8, 0.00901901/step Wall: 18080.8, 0.00901901/step, 17.0898 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43178500 1927.3594 10305.2423 6758.1564 73.5615 -67618.1339 -626.8422 0.0000 0.0000 21951.7188 -27228.9378 310.2108 -49180.6566 -27049.9307 310.6596 -138.1250 -136.4192 311653.8554 -14.1880 -13.9367 PRESSURE: 43179000 434.784 303.194 -87.0034 303.194 79.5719 -349.748 -87.0034 -349.748 -106.334 GPRESSURE: 43179000 329.545 200.819 -99.2912 402.499 97.0905 -517.569 -310.383 -108.21 45.5839 PRESSAVG: 43179000 41.7844 -8.48398 30.3898 -8.48398 6.07971 -23.8486 30.3898 -23.8486 -30.042 GPRESSAVG: 43179000 40.7898 -10.061 29.7654 -9.36431 6.27077 -21.7272 31.0498 -26.8873 -30.4684 TIMING: 43179000 CPU: 18085.3, 0.00895566/step Wall: 18085.3, 0.00895566/step, 16.9685 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43179000 1870.8390 10284.9621 6778.6210 87.9429 -67796.6123 -599.4225 0.0000 0.0000 22015.4821 -27358.1878 311.1119 -49373.6700 -27180.1148 310.5081 136.0075 157.4064 310437.2990 5.9407 5.5307 PRESSURE: 43179500 -219.928 -78.1023 34.3897 -78.1023 -438.844 -165.425 34.3897 -165.425 -454.938 GPRESSURE: 43179500 -178.788 -15.9673 31.7346 35.9778 -403.94 -161.211 154.623 -215.324 -472.069 PRESSAVG: 43179500 -21.9466 59.6015 28.8581 59.6015 21.6427 -18.6467 28.8581 -18.6467 30.5624 GPRESSAVG: 43179500 -21.7118 60.2745 30.1529 60.0211 20.1141 -17.0125 29.9416 -17.8106 29.9395 TIMING: 43179500 CPU: 18089.7, 0.00893242/step Wall: 18089.7, 0.00893242/step, 16.9232 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43179500 1910.4801 10377.8448 6809.2551 83.5597 -67511.2105 -690.3575 0.0000 0.0000 22022.4756 -26997.9527 311.2107 -49020.4284 -26816.1570 310.3837 -371.2366 -351.5988 311851.1110 10.0862 9.4472 LDB: ============= START OF LOAD BALANCING ============== 18093.5 LDB: ============== END OF LOAD BALANCING =============== 18093.5 LDB: =============== DONE WITH MIGRATION ================ 18093.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18093.9 LDB: Largest compute 2506 load 0.037805 is 12.5% of average load 0.301626 LDB: Average compute 0.011386 is 3.8% of average load 0.301626 LDB: TIME 18093.9 LOAD: AVG 0.301626 MAX 0.325945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18093.9 LOAD: AVG 0.301626 MAX 0.325945 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18093.9 LOAD: AVG 0.301626 MAX 0.319703 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18093.9 LDB: =============== DONE WITH MIGRATION ================ 18093.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43180000 WRITING COORDINATES TO RESTART FILE AT STEP 43180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43180000 -150.079 -259.908 127.9 -259.908 137.223 -303.991 127.9 -303.991 -632.786 GPRESSURE: 43180000 -152.712 -256.936 23.6903 -210.034 30.0166 -336.921 334.949 -222.151 -464.776 PRESSAVG: 43180000 -18.6132 71.642 -22.5971 71.642 29.6847 -18.1393 -22.5971 -18.1393 17.0098 GPRESSAVG: 43180000 -18.943 71.1208 -23.1474 71.0815 31.2836 -18.7876 -23.5145 -18.1974 16.3592 TIMING: 43180000 CPU: 18094.3, 0.00904549/step Wall: 18094.3, 0.00904549/step, 17.1362 hours remaining, 3726.070312 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: 43180000 1878.8602 10257.9430 6861.6064 85.7336 -67767.3386 -518.0919 0.0000 0.0000 21851.8239 -27349.4634 308.7992 -49201.2873 -27173.0598 310.1081 -215.2142 -195.8240 311357.0962 9.3604 9.5666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43180000 PRESSURE: 43180500 -662.287 376.863 132.301 376.863 345.447 -48.3356 132.301 -48.3356 229.147 GPRESSURE: 43180500 -570.262 270.787 44.1331 517.418 144.534 -170.309 196.537 50.7225 317.161 PRESSAVG: 43180500 -34.0332 44.6366 10.398 44.6366 54.8155 -41.5314 10.398 -41.5314 -19.2015 GPRESSAVG: 43180500 -35.1857 44.8866 11.6857 45.5837 53.2128 -42.6255 11.0732 -40.1605 -18.1674 TIMING: 43180500 CPU: 18098.7, 0.00894895/step Wall: 18098.7, 0.00894895/step, 16.952 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43180500 1902.2781 10386.7819 6818.0864 82.3884 -67889.3606 -571.1583 0.0000 0.0000 21998.6699 -27272.3141 310.8743 -49270.9841 -27100.7174 309.4106 -29.2312 -36.1889 312265.7098 0.5269 -0.0468 PRESSURE: 43181000 -31.106 111.725 -71.5881 111.725 56.5893 -18.7247 -71.5881 -18.7247 -458.3 GPRESSURE: 43181000 -131.101 103.73 -102.419 57.2456 229.591 -173.035 106.999 -50.27 -476.476 PRESSAVG: 43181000 -13.5783 0.876874 -76.4288 0.876874 11.4766 5.99656 -76.4288 5.99656 14.5641 GPRESSAVG: 43181000 -14.6853 0.547921 -75.7216 0.477977 11.4267 6.80557 -75.0214 8.52366 15.3712 TIMING: 43181000 CPU: 18103.2, 0.00889334/step Wall: 18103.2, 0.00889334/step, 16.8455 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43181000 1854.9944 10419.7638 6821.8844 83.1904 -67786.7684 -467.1293 0.0000 0.0000 21774.1259 -27299.9387 307.7012 -49074.0646 -27127.8864 309.6669 -144.2722 -125.9952 312289.7438 4.1541 4.0376 LDB: ============= START OF LOAD BALANCING ============== 18107.8 LDB: ============== END OF LOAD BALANCING =============== 18107.8 LDB: =============== DONE WITH MIGRATION ================ 18107.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18108.1 LDB: Largest compute 2597 load 0.038808 is 12.9% of average load 0.300969 LDB: Average compute 0.011331 is 3.8% of average load 0.300969 LDB: TIME 18108.1 LOAD: AVG 0.300969 MAX 0.321732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18108.2 LOAD: AVG 0.300969 MAX 0.321732 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18108.2 LOAD: AVG 0.300969 MAX 0.318547 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18108.2 LDB: =============== DONE WITH MIGRATION ================ 18108.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43181500 386.186 -82.2118 -484.699 -82.2118 241.395 229.537 -484.699 229.537 146.847 GPRESSURE: 43181500 613.29 151.996 -393.83 -111.867 155.075 142.108 -299.099 205.948 26.0791 PRESSAVG: 43181500 -23.2202 21.0704 18.4875 21.0704 -3.16138 53.6295 18.4875 53.6295 4.45244 GPRESSAVG: 43181500 -21.7511 22.69 18.1128 23.0774 -4.70693 55.1407 17.2409 52.073 3.4802 TIMING: 43181500 CPU: 18107.6, 0.00888471/step Wall: 18107.6, 0.00888471/step, 16.8279 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43181500 1902.1626 10344.9526 6829.2257 89.4250 -67762.2115 -516.9358 0.0000 0.0000 22056.5416 -27056.8398 311.6921 -49113.3814 -26871.0489 310.5409 258.1428 264.8148 312144.3927 -7.3097 -7.6593 PRESSURE: 43182000 -16.845 313.818 196.612 313.818 339.867 608.262 196.612 608.262 472.618 GPRESSURE: 43182000 95.5193 340.268 78.2986 192.399 376.696 495.467 101.843 468.561 420.719 PRESSAVG: 43182000 -6.51434 67.0895 -73.3056 67.0895 31.0925 40.4993 -73.3056 40.4993 17.9413 GPRESSAVG: 43182000 -6.47563 67.3558 -72.7886 66.6464 31.1349 40.2671 -71.2688 39.7577 18.1092 TIMING: 43182000 CPU: 18112.1, 0.00894406/step Wall: 18112.1, 0.00894406/step, 16.9391 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43182000 1876.9093 10363.9913 6813.9221 106.9504 -67788.9278 -641.1113 0.0000 0.0000 21891.5533 -27376.7127 309.3606 -49268.2660 -27209.7468 310.6430 265.2132 297.6449 309597.4425 14.1732 14.2562 PRESSURE: 43182500 400.012 250.518 23.382 250.518 309.456 -160.53 23.382 -160.53 619.365 GPRESSURE: 43182500 409.717 136.679 -7.57229 234.727 293.071 -182.022 7.3327 -317.668 651.598 PRESSAVG: 43182500 -17.5182 29.1634 14.0721 29.1634 49.0354 -3.68538 14.0721 -3.68538 -9.70858 GPRESSAVG: 43182500 -15.9007 28.4426 16.4046 27.45 47.8087 -3.10937 12.8396 -2.81296 -8.84166 TIMING: 43182500 CPU: 18116.6, 0.00899131/step Wall: 18116.6, 0.00899131/step, 17.0273 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43182500 1858.3705 10313.7528 6776.4117 80.4297 -67869.5913 -445.0921 0.0000 0.0000 21970.6097 -27315.1089 310.4778 -49285.7186 -27152.6701 308.8015 442.9445 451.4620 310832.0967 7.2695 7.6888 LDB: ============= START OF LOAD BALANCING ============== 18122.1 LDB: ============== END OF LOAD BALANCING =============== 18122.1 LDB: =============== DONE WITH MIGRATION ================ 18122.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18122.5 LDB: Largest compute 139 load 0.036895 is 12.3% of average load 0.300433 LDB: Average compute 0.011323 is 3.8% of average load 0.300433 LDB: TIME 18122.5 LOAD: AVG 0.300433 MAX 0.32232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18122.5 LOAD: AVG 0.300433 MAX 0.32232 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18122.5 LOAD: AVG 0.300433 MAX 0.318408 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18122.5 LDB: =============== DONE WITH MIGRATION ================ 18122.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43183000 -558.779 305.393 -99.4741 305.393 201.561 305.451 -99.4741 305.451 -164.993 GPRESSURE: 43183000 -415.918 95.8441 56.7584 117.702 50.6591 158.681 -224.524 243.502 -86.1604 PRESSAVG: 43183000 -29.6315 24.4896 5.59164 24.4896 12.6638 46.3598 5.59164 46.3598 -14.4829 GPRESSAVG: 43183000 -29.6902 24.1311 4.79447 24.9496 12.0782 46.3572 6.07561 47.4509 -14.8975 TIMING: 43183000 CPU: 18121.1, 0.00895765/step Wall: 18121.1, 0.00895765/step, 16.9623 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43183000 1860.6408 10256.5107 6808.9434 77.4123 -67899.6598 -528.8169 0.0000 0.0000 22021.9134 -27403.0561 311.2028 -49424.9694 -27225.2220 310.3065 -174.0705 -150.4731 311134.1788 -10.4835 -10.8365 PRESSURE: 43183500 -172.123 -235.913 -255.613 -235.913 247.018 -49.385 -255.613 -49.385 -108.326 GPRESSURE: 43183500 -111.886 -202.19 -245.429 -477.774 270.162 -122.415 -146.724 -9.94458 -123.806 PRESSAVG: 43183500 -71.5885 89.488 -7.05621 89.488 33.2202 -12.2216 -7.05621 -12.2216 8.97461 GPRESSAVG: 43183500 -72.8428 92.2673 -6.09951 88.7152 34.7808 -9.53736 -8.12113 -13.9041 10.1036 TIMING: 43183500 CPU: 18125.5, 0.00886941/step Wall: 18125.5, 0.00886941/step, 16.794 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43183500 1840.5409 10273.3482 6797.6108 81.2430 -67511.2168 -866.5162 0.0000 0.0000 21786.3562 -27598.6340 307.8740 -49384.9901 -27416.0696 308.2890 -11.1438 11.4901 311285.1112 -9.7979 -9.3195 PRESSURE: 43184000 77.5126 128.829 -112.665 128.829 599.11 204.163 -112.665 204.163 -138.529 GPRESSURE: 43184000 -15.4633 136.261 -232.011 -6.39178 703.841 272.516 -100.784 185.925 -69.8949 PRESSAVG: 43184000 19.8056 77.7767 -66.6727 77.7767 12.6871 43.4033 -66.6727 43.4033 20.4903 GPRESSAVG: 43184000 19.4956 76.2962 -66.0322 78.852 11.8967 42.25 -66.0894 45.4175 20.0858 TIMING: 43184000 CPU: 18130, 0.00891044/step Wall: 18130, 0.00891044/step, 16.8704 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43184000 1872.0755 10398.6491 6788.0823 68.3607 -67852.7461 -538.8563 0.0000 0.0000 21945.9233 -27318.5115 310.1289 -49264.4347 -27147.8646 308.6666 179.3645 206.1608 312139.7099 17.6610 17.1594 PRESSURE: 43184500 1017.83 -213.458 -0.164262 -213.458 741.464 -48.176 -0.164262 -48.176 423.019 GPRESSURE: 43184500 1056.65 43.1469 -75.2788 -78.4906 732.809 151.523 138.557 -163.664 440.813 PRESSAVG: 43184500 -0.27562 63.6173 -41.8824 63.6173 33.743 -4.88265 -41.8824 -4.88265 3.94455 GPRESSAVG: 43184500 -0.0586345 62.2811 -40.8596 64.9522 33.6577 -5.28468 -40.629 -5.1461 1.75255 TIMING: 43184500 CPU: 18134.4, 0.00887131/step Wall: 18134.4, 0.00887131/step, 16.7951 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43184500 1842.1971 10246.2924 6815.5893 97.7086 -67763.8052 -425.5714 0.0000 0.0000 21956.4550 -27231.1342 310.2778 -49187.5892 -27056.5221 310.2505 727.4384 743.4228 311683.8238 12.4707 11.7839 LDB: ============= START OF LOAD BALANCING ============== 18136.3 LDB: ============== END OF LOAD BALANCING =============== 18136.4 LDB: =============== DONE WITH MIGRATION ================ 18136.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18136.7 LDB: Largest compute 280 load 0.037112 is 12.4% of average load 0.300369 LDB: Average compute 0.011330 is 3.8% of average load 0.300369 LDB: TIME 18136.7 LOAD: AVG 0.300369 MAX 0.322504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18136.7 LOAD: AVG 0.300369 MAX 0.322504 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18136.7 LOAD: AVG 0.300369 MAX 0.318323 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18136.7 LDB: =============== DONE WITH MIGRATION ================ 18136.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43185000 WRITING COORDINATES TO RESTART FILE AT STEP 43185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43185000 312.359 367.906 -184.351 367.906 -360.952 94.6539 -184.351 94.6539 353.799 GPRESSURE: 43185000 456.968 287.109 -206.393 -22.4624 -371.09 -82.2717 -180.967 136.129 294.8 PRESSAVG: 43185000 -47.6662 9.39561 -4.41581 9.39561 10.5398 31.8129 -4.41581 31.8129 6.49273 GPRESSAVG: 43185000 -50.1508 12.0701 -4.83501 7.9972 12.6045 31.9738 -7.1163 30.8241 5.80709 TIMING: 43185000 CPU: 18138.9, 0.00897501/step Wall: 18138.9, 0.00897501/step, 16.9902 hours remaining, 3726.070312 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: 43185000 1908.4036 10148.2266 6840.4381 82.2130 -67605.4340 -650.5564 0.0000 0.0000 21854.8028 -27421.9064 308.8413 -49276.7092 -27250.7585 308.7856 101.7354 126.8927 311236.7408 -10.2112 -10.5798 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43185000 PRESSURE: 43185500 596.612 140.184 -13.9116 140.184 324.976 -271.82 -13.9116 -271.82 365.408 GPRESSURE: 43185500 537.139 154.586 -70.2945 117.11 365.604 -284.058 -8.5371 -231.367 370.164 PRESSAVG: 43185500 23.3807 51.2026 -11.6448 51.2026 -32.4576 50.9032 -11.6448 50.9032 31.1056 GPRESSAVG: 43185500 24.4369 51.68 -12.5861 49.8933 -29.6127 51.3793 -11.2968 51.1399 30.5328 TIMING: 43185500 CPU: 18143.4, 0.0089282/step Wall: 18143.4, 0.0089282/step, 16.9003 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43185500 1893.5256 10365.0263 6801.5675 80.7323 -67950.9172 -276.4503 0.0000 0.0000 21891.5009 -27195.0149 309.3599 -49086.5158 -27036.9912 308.8647 428.9983 424.3027 311701.3348 7.3429 8.4523 PRESSURE: 43186000 217.014 -166.02 299.813 -166.02 87.0329 -158.46 299.813 -158.46 399.575 GPRESSURE: 43186000 212.67 -49.4933 264.153 -71.1295 45.6003 -158.38 218.943 55.0286 398.082 PRESSAVG: 43186000 -19.3131 7.29437 71.4249 7.29437 -9.42198 -4.41997 71.4249 -4.41997 -8.04804 GPRESSAVG: 43186000 -19.4672 6.49103 72.5642 7.87451 -8.48802 -5.06136 72.177 -6.52211 -8.27337 TIMING: 43186000 CPU: 18147.8, 0.00893381/step Wall: 18147.8, 0.00893381/step, 16.9097 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43186000 1849.9173 10377.1003 6806.5070 93.5233 -67517.9418 -691.7233 0.0000 0.0000 22016.8674 -27065.7499 311.1315 -49082.6173 -26894.4252 310.5110 234.5407 218.7842 312370.0028 -12.2610 -12.0762 LDB: ============= START OF LOAD BALANCING ============== 18150.7 LDB: ============== END OF LOAD BALANCING =============== 18150.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18150.7 LDB: ============= START OF LOAD BALANCING ============== 18151 LDB: Largest compute 2529 load 0.037138 is 12.4% of average load 0.299764 LDB: Average compute 0.011294 is 3.8% of average load 0.299764 LDB: TIME 18151 LOAD: AVG 0.299764 MAX 0.327122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18151 LOAD: AVG 0.299764 MAX 0.327122 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18151 LOAD: AVG 0.299764 MAX 0.317238 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18151 LDB: =============== DONE WITH MIGRATION ================ 18151 Info: useSync: 1 useProxySync: 0 PRESSURE: 43186500 -58.493 -89.5054 248.938 -89.5054 -30.656 -267.25 248.938 -267.25 -127.862 GPRESSURE: 43186500 83.9454 -22.8761 309.907 28.0006 -14.8141 -197.185 16.7348 -223.239 -268.353 PRESSAVG: 43186500 -7.82415 54.514 -16.1666 54.514 10.6075 -1.54992 -16.1666 -1.54992 -15.6189 GPRESSAVG: 43186500 -7.45866 55.5851 -16.9972 54.5211 9.60483 -1.43315 -18.0394 -4.39963 -14.51 TIMING: 43186500 CPU: 18152.3, 0.00890457/step Wall: 18152.3, 0.00890457/step, 16.8531 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43186500 1859.2060 10350.5070 6877.6917 76.7320 -67685.1233 -679.2106 0.0000 0.0000 22027.1648 -27173.0325 311.2770 -49200.1973 -27003.7555 311.6260 -72.3369 -66.4073 310455.3507 -4.2785 -4.1213 PRESSURE: 43187000 -63.6797 30.2554 153.834 30.2554 -144.204 120.64 153.834 120.64 -713.534 GPRESSURE: 43187000 62.5639 13.3751 142.224 -102.354 -171.654 -79.4006 -146.498 -15.3674 -686.431 PRESSAVG: 43187000 53.1681 96.1477 -31.6919 96.1477 -13.1154 -31.5438 -31.6919 -31.5438 -42.7019 GPRESSAVG: 43187000 53.3906 94.3238 -32.1002 97.4042 -13.5864 -31.173 -31.3269 -33.7308 -43.5646 TIMING: 43187000 CPU: 18156.7, 0.00891474/step Wall: 18156.7, 0.00891474/step, 16.8711 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43187000 1904.3167 10375.7834 6826.7251 77.8511 -67401.5432 -858.3184 0.0000 0.0000 21789.7078 -27285.4775 307.9214 -49075.1853 -27122.3397 309.8433 -307.1394 -265.1736 311639.0890 -0.8831 -1.2535 PRESSURE: 43187500 -276.259 333.049 -163.398 333.049 -540.83 254.58 -163.398 254.58 242.098 GPRESSURE: 43187500 -395.205 398.215 10.348 427.805 -413.697 49.0495 -35.8274 233.118 181.951 PRESSAVG: 43187500 77.9972 70.6701 -16.4032 70.6701 -75.8102 55.7133 -16.4032 55.7133 -24.0645 GPRESSAVG: 43187500 77.8377 67.7088 -15.6528 70.3803 -77.0149 56.9917 -17.862 57.0658 -23.0542 TIMING: 43187500 CPU: 18161.2, 0.00885607/step Wall: 18161.2, 0.00885607/step, 16.7589 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43187500 1874.4330 10324.1138 6856.1302 92.5940 -67751.6919 -594.1389 0.0000 0.0000 22066.3213 -27132.2386 311.8303 -49198.5599 -26960.1328 310.5317 -191.6635 -208.9834 312466.8797 -7.2925 -7.4105 LDB: ============= START OF LOAD BALANCING ============== 18164.9 LDB: ============== END OF LOAD BALANCING =============== 18164.9 LDB: =============== DONE WITH MIGRATION ================ 18164.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18165.3 LDB: Largest compute 104 load 0.038072 is 12.6% of average load 0.301093 LDB: Average compute 0.011333 is 3.8% of average load 0.301093 LDB: TIME 18165.3 LOAD: AVG 0.301093 MAX 0.326606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18165.3 LOAD: AVG 0.301093 MAX 0.326606 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18165.3 LOAD: AVG 0.301093 MAX 0.319152 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18165.3 LDB: =============== DONE WITH MIGRATION ================ 18165.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43188000 79.8798 -132.951 -547.871 -132.951 -329.3 -127.386 -547.871 -127.386 194.28 GPRESSURE: 43188000 -46.3091 -112.22 -490.527 -5.32073 -130.345 -155.782 -451.097 -230.089 101.26 PRESSAVG: 43188000 -26.4875 32.0518 -9.63129 32.0518 -20.7224 47.5577 -9.63129 47.5577 2.83745 GPRESSAVG: 43188000 -26.1887 35.7719 -11.2 31.7136 -20.7757 49.4429 -9.06111 47.0969 2.59013 TIMING: 43188000 CPU: 18165.6, 0.00897102/step Wall: 18165.6, 0.00897102/step, 16.9752 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43188000 1869.9547 10407.9483 6757.8362 75.5090 -67689.8111 -539.8785 0.0000 0.0000 21762.8257 -27355.6157 307.5415 -49118.4414 -27190.7289 310.8083 -18.3798 -25.1315 311968.1902 -14.7908 -14.7914 PRESSURE: 43188500 -31.7159 61.997 -505.162 61.997 175.09 -583.742 -505.162 -583.742 418.837 GPRESSURE: 43188500 108.639 49.6263 -345.992 48.7842 138.532 -441.545 -475.135 -346.48 373.504 PRESSAVG: 43188500 -7.42532 39.1656 -26.2107 39.1656 2.86677 16.2694 -26.2107 16.2694 6.19365 GPRESSAVG: 43188500 -9.08104 37.7569 -26.1588 38.663 1.06383 17.3075 -26.1494 17.6442 8.24122 TIMING: 43188500 CPU: 18170.1, 0.00895931/step Wall: 18170.1, 0.00895931/step, 16.9518 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43188500 1835.9121 10293.4710 6798.9163 84.5499 -67960.0074 -613.3774 0.0000 0.0000 22101.9255 -27458.6100 312.3335 -49560.5355 -27278.8002 310.0991 187.4036 206.8919 310148.2635 0.5450 0.0747 PRESSURE: 43189000 -827.211 -118.778 186.194 -118.778 -618.177 -371.305 186.194 -371.305 -143.292 GPRESSURE: 43189000 -728.887 -178.656 140.068 -49.7464 -617.757 -297.116 232.34 -472.628 -148.944 PRESSAVG: 43189000 -14.5224 43.3221 13.0596 43.3221 25.5962 -7.29 13.0596 -7.29 -28.1062 GPRESSAVG: 43189000 -14.1501 44.2853 11.2117 44.1483 25.3586 -9.48486 14.6279 -7.52396 -30.3967 TIMING: 43189000 CPU: 18174.6, 0.00895717/step Wall: 18174.6, 0.00895717/step, 16.9465 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43189000 1871.8977 10456.3126 6778.9664 84.0413 -67606.3167 -841.9733 0.0000 0.0000 22024.0844 -27232.9876 311.2335 -49257.0721 -27062.2152 309.5319 -529.5602 -498.5295 311142.3224 -5.6775 -6.3961 LDB: ============= START OF LOAD BALANCING ============== 18179.3 LDB: ============== END OF LOAD BALANCING =============== 18179.3 LDB: =============== DONE WITH MIGRATION ================ 18179.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18179.6 LDB: Largest compute 280 load 0.036214 is 12.0% of average load 0.300734 LDB: Average compute 0.011325 is 3.8% of average load 0.300734 LDB: TIME 18179.6 LOAD: AVG 0.300734 MAX 0.324505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18179.6 LOAD: AVG 0.300734 MAX 0.324505 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18179.6 LOAD: AVG 0.300734 MAX 0.318386 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18179.6 LDB: =============== DONE WITH MIGRATION ================ 18179.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43189500 195.666 229.631 223.744 229.631 439.674 -305.408 223.744 -305.408 -324.91 GPRESSURE: 43189500 146.554 254.264 103.347 227.995 358.774 -408.869 282.678 -144.918 -156.315 PRESSAVG: 43189500 -20.3844 52.8028 28.579 52.8028 24.5871 -14.1812 28.579 -14.1812 -1.62888 GPRESSAVG: 43189500 -20.5 54.586 29.2261 53.4502 25.1266 -13.2867 29.7013 -13.9166 -0.351922 TIMING: 43189500 CPU: 18179.1, 0.00902743/step Wall: 18179.1, 0.00902743/step, 17.0781 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43189500 1871.0789 10433.5506 6749.0476 95.7469 -67749.8342 -542.3489 0.0000 0.0000 21997.0458 -27145.7133 310.8514 -49142.7592 -26971.6765 310.3787 103.4766 116.3376 310770.3921 0.8579 1.4249 WRITING COORDINATES TO DCD FILE AT STEP 43190000 WRITING COORDINATES TO RESTART FILE AT STEP 43190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43190000 23.3346 -156.348 76.7881 -156.348 -98.0826 -229.521 76.7881 -229.521 520.898 GPRESSURE: 43190000 64.6274 -50.477 29.1209 129.56 -77.6832 -36.5193 228.453 -37.4178 516.571 PRESSAVG: 43190000 29.5665 35.3971 8.11615 35.3971 -29.2305 -30.8702 8.11616 -30.8702 13.0099 GPRESSAVG: 43190000 27.5017 33.0548 7.61078 35.2748 -29.1872 -30.5462 8.34174 -31.8744 12.8377 TIMING: 43190000 CPU: 18183.6, 0.00893387/step Wall: 18183.6, 0.00893387/step, 16.8999 hours remaining, 3726.070312 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: 43190000 1821.9158 10435.2984 6870.6025 89.8195 -67978.9927 -467.0887 0.0000 0.0000 22070.9840 -27157.4612 311.8962 -49228.4452 -26985.4882 310.8406 148.7168 167.8383 311585.2561 4.4486 3.7174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43190000 PRESSURE: 43190500 114.558 -260.211 37.715 -260.211 -246.888 -161.827 37.715 -161.827 -566.898 GPRESSURE: 43190500 124.03 -139.431 -61.631 -198.316 -201.669 -138.167 110.613 -46.7627 -525.605 PRESSAVG: 43190500 11.859 3.2527 7.86507 3.2527 -1.42828 -12.3198 7.86507 -12.3198 -18.9115 GPRESSAVG: 43190500 12.5466 3.04686 9.39051 1.55103 -2.39022 -12.8202 9.03909 -12.5979 -18.9699 TIMING: 43190500 CPU: 18188.1, 0.00896148/step Wall: 18188.1, 0.00896148/step, 16.9509 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43190500 1852.5052 10289.6405 6816.7400 95.2503 -67472.7579 -892.6541 0.0000 0.0000 21973.5437 -27337.7323 310.5192 -49311.2760 -27161.5320 310.0793 -233.0761 -201.0812 311181.8595 -2.8269 -2.9379 LDB: ============= START OF LOAD BALANCING ============== 18193.6 LDB: ============== END OF LOAD BALANCING =============== 18193.6 LDB: =============== DONE WITH MIGRATION ================ 18193.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18194 LDB: Largest compute 2501 load 0.035805 is 11.9% of average load 0.300601 LDB: Average compute 0.011350 is 3.8% of average load 0.300601 LDB: TIME 18194 LOAD: AVG 0.300601 MAX 0.327939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18194 LOAD: AVG 0.300601 MAX 0.327939 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18194 LOAD: AVG 0.300601 MAX 0.317693 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18194 LDB: =============== DONE WITH MIGRATION ================ 18194 Info: useSync: 1 useProxySync: 0 PRESSURE: 43191000 -248.788 -23.7867 65.2677 -23.7867 -3.99499 71.1514 65.2677 71.1514 -201.01 GPRESSURE: 43191000 -342.157 111.982 57.6566 18.2232 14.8392 -70.3918 64.5219 43.587 -56.591 PRESSAVG: 43191000 28.0901 -1.99488 41.2325 -1.99488 30.1088 -7.01527 41.2325 -7.01527 -16.5327 GPRESSAVG: 43191000 28.7039 -0.909347 41.3211 0.475413 29.6824 -4.89701 41.7529 -9.04819 -18.0185 TIMING: 43191000 CPU: 18192.6, 0.00898005/step Wall: 18192.6, 0.00898005/step, 16.9848 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43191000 1859.0375 10248.2186 6837.2575 80.5744 -67935.6038 -495.3059 0.0000 0.0000 21934.5991 -27471.2225 309.9689 -49405.8217 -27297.3082 309.5287 -151.2643 -127.9697 311347.7514 13.8887 13.4559 PRESSURE: 43191500 478.941 -253.559 126.139 -253.559 151.775 -393.045 126.139 -393.045 134.399 GPRESSURE: 43191500 415.696 -171.018 234.582 -316.051 205.218 -240.558 -8.5875 -293.151 197.771 PRESSAVG: 43191500 32.4036 -18.3471 -51.5415 -18.3471 -15.2317 19.0122 -51.5415 19.0122 -1.9825 GPRESSAVG: 43191500 33.0958 -16.0264 -51.4819 -17.1957 -16.6172 19.0775 -53.1362 19.9604 -1.52492 TIMING: 43191500 CPU: 18197, 0.00894746/step Wall: 18197, 0.00894746/step, 16.9219 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43191500 1896.0346 10414.9524 6740.6863 79.0087 -68025.6115 -454.4814 0.0000 0.0000 21934.0230 -27415.3879 309.9608 -49349.4109 -27248.4889 309.2210 255.0381 272.8951 310347.4153 5.0631 4.9846 PRESSURE: 43192000 -45.1427 -227.056 421.205 -227.056 637.12 87.2876 421.205 87.2876 823.068 GPRESSURE: 43192000 191.677 -141.23 486.6 -71.7592 666.349 -21.4858 374.776 70.6066 692.378 PRESSAVG: 43192000 23.8713 -38.8853 58.9663 -38.8853 18.0942 81.9031 58.9663 81.9031 -11.9331 GPRESSAVG: 43192000 23.9282 -40.3818 59.6313 -39.1142 17.6697 80.5571 59.0768 81.2766 -11.6388 TIMING: 43192000 CPU: 18201.5, 0.00893684/step Wall: 18201.5, 0.00893684/step, 16.9006 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43192000 1905.4967 10328.6191 6823.9285 86.0013 -67914.6750 -431.6154 0.0000 0.0000 22027.9828 -27174.2620 311.2885 -49202.2447 -27006.6113 310.7695 471.6816 516.8012 309858.9221 10.0108 9.9864 PRESSURE: 43192500 -257.936 -62.2926 -75.6331 -62.2926 -552.967 -48.8365 -75.6331 -48.8365 -63.2942 GPRESSURE: 43192500 -254.183 -161.041 -96.7362 -142.231 -577.241 64.4579 50.1392 65.7923 -75.1119 PRESSAVG: 43192500 -41.2299 -69.2036 63.9056 -69.2036 32.843 -19.5372 63.9056 -19.5372 -13.1266 GPRESSAVG: 43192500 -39.8419 -67.9926 64.1734 -69.3695 33.7229 -18.7666 63.2735 -18.1929 -11.9287 TIMING: 43192500 CPU: 18206, 0.00898181/step Wall: 18206, 0.00898181/step, 16.9844 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43192500 1898.6131 10400.4009 6749.4427 76.7339 -67827.7572 -587.1982 0.0000 0.0000 21955.8522 -27333.9125 310.2692 -49289.7647 -27157.3583 311.1482 -291.3993 -302.1787 311790.8257 -7.1712 -6.0159 LDB: ============= START OF LOAD BALANCING ============== 18207.9 LDB: ============== END OF LOAD BALANCING =============== 18207.9 LDB: =============== DONE WITH MIGRATION ================ 18207.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18208.3 LDB: Largest compute 2597 load 0.038435 is 12.8% of average load 0.300747 LDB: Average compute 0.011346 is 3.8% of average load 0.300747 LDB: TIME 18208.3 LOAD: AVG 0.300747 MAX 0.330006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18208.3 LOAD: AVG 0.300747 MAX 0.330006 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18208.3 LOAD: AVG 0.300747 MAX 0.318511 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18208.3 LDB: =============== DONE WITH MIGRATION ================ 18208.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43193000 42.1073 186.841 318.28 186.841 -35.505 -15.8737 318.28 -15.8737 114.66 GPRESSURE: 43193000 117.195 188.939 235.811 19.4333 49.4694 -28.8189 250.51 -41.5236 -48.1592 PRESSAVG: 43193000 -45.2891 7.05017 33.7579 7.05017 45.6785 -10.8282 33.7579 -10.8282 -0.0961222 GPRESSAVG: 43193000 -44.8962 6.9963 34.9298 6.36452 43.6533 -10.2416 31.7975 -10.434 -0.416821 TIMING: 43193000 CPU: 18210.5, 0.00903445/step Wall: 18210.5, 0.00903445/step, 17.0826 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43193000 1858.2059 10353.9064 6764.6506 80.8469 -67885.2189 -558.8522 0.0000 0.0000 21770.8243 -27615.6369 307.6545 -49386.4612 -27447.3743 310.0276 40.4208 39.5016 310903.7734 0.0977 -0.5532 PRESSURE: 43193500 95.7448 -56.3606 485.547 -56.3606 -7.48706 -130.283 485.547 -130.283 695.309 GPRESSURE: 43193500 165.442 -29.2725 520.601 -166.7 -61.9334 -146.191 374.132 100.511 791.118 PRESSAVG: 43193500 17.6681 -58.0672 79.2736 -58.0672 -25.2322 21.0369 79.2736 21.0369 24.7638 GPRESSAVG: 43193500 19.5022 -58.8529 78.4753 -59.4176 -24.7781 20.4706 80.1055 19.6836 23.8541 TIMING: 43193500 CPU: 18215, 0.00892884/step Wall: 18215, 0.00892884/step, 16.8817 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43193500 1881.7293 10335.6816 6851.0855 87.5081 -67722.8670 -619.6866 0.0000 0.0000 21903.7499 -27282.7993 309.5329 -49186.5491 -27110.0077 309.0402 261.1888 298.2088 311322.1321 5.7332 6.1928 PRESSURE: 43194000 38.6728 283.172 190.577 283.172 -29.3326 -113.06 190.577 -113.06 167.756 GPRESSURE: 43194000 77.1192 258.436 74.7543 155.99 -63.3048 -104.769 239.941 -180.647 227.553 PRESSAVG: 43194000 -6.60906 -21.2528 5.71523 -21.2528 -41.6226 -0.229408 5.71523 -0.229408 -9.3865 GPRESSAVG: 43194000 -7.2675 -21.0819 5.08953 -21.4703 -42.1443 1.1877 3.93248 -0.65707 -9.83654 TIMING: 43194000 CPU: 18219.5, 0.00897666/step Wall: 18219.5, 0.00897666/step, 16.9709 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43194000 1855.8300 10288.9133 6777.9395 90.0019 -67938.7477 -622.5797 0.0000 0.0000 22167.8496 -27380.7931 313.2651 -49548.6428 -27202.3119 309.5304 59.0322 80.4557 310208.1663 -19.2061 -19.7494 LDB: ============= START OF LOAD BALANCING ============== 18222.3 LDB: ============== END OF LOAD BALANCING =============== 18222.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18222.3 LDB: ============= START OF LOAD BALANCING ============== 18222.7 LDB: Largest compute 2597 load 0.037831 is 12.6% of average load 0.299880 LDB: Average compute 0.011317 is 3.8% of average load 0.299880 LDB: TIME 18222.7 LOAD: AVG 0.29988 MAX 0.334401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18222.7 LOAD: AVG 0.29988 MAX 0.334401 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18222.7 LOAD: AVG 0.29988 MAX 0.317799 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18222.7 LDB: =============== DONE WITH MIGRATION ================ 18222.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43194500 -634.698 374.747 70.0101 374.747 -591.018 222.637 70.0101 222.637 -399.409 GPRESSURE: 43194500 -572.487 283.947 -25.6745 277.253 -456.857 156.004 -53.8815 319.007 -492.091 PRESSAVG: 43194500 -18.0714 15.2787 -21.7994 15.2787 25.5773 -42.1288 -21.7994 -42.1288 -25.2524 GPRESSAVG: 43194500 -18.9325 14.7221 -21.1952 15.2613 27.0012 -42.6717 -20.5493 -40.6111 -25.9862 TIMING: 43194500 CPU: 18223.9, 0.0089792/step Wall: 18223.9, 0.0089792/step, 16.9744 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43194500 1856.9741 10313.7965 6818.2658 80.4287 -67812.2993 -644.8297 0.0000 0.0000 21757.5537 -27630.1102 307.4670 -49387.6639 -27456.5294 309.5034 -541.7084 -507.1449 311651.2176 -5.9155 -5.9725 WRITING COORDINATES TO DCD FILE AT STEP 43195000 WRITING COORDINATES TO RESTART FILE AT STEP 43195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43195000 -106.107 60.0034 -496.8 60.0034 534.688 -23.8682 -496.8 -23.8682 -181.194 GPRESSURE: 43195000 68.7324 73.6991 -400.086 93.6755 315.754 -270.262 -475.437 169.861 -68.9877 PRESSAVG: 43195000 13.3395 25.4256 -23.5973 25.4256 81.8491 3.90728 -23.5973 3.90728 13.3001 GPRESSAVG: 43195000 13.115 26.108 -22.2517 26.3401 82.5551 3.72805 -24.6807 5.91232 14.6686 TIMING: 43195000 CPU: 18228.5, 0.00900628/step Wall: 18228.5, 0.00900628/step, 17.0244 hours remaining, 3726.070312 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: 43195000 1854.3992 10298.6667 6825.4411 72.1235 -67733.0777 -644.0741 0.0000 0.0000 21823.9822 -27502.5391 308.4057 -49326.5214 -27337.3131 309.3680 82.4624 105.1661 311844.0454 36.1629 36.7795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43195000 PRESSURE: 43195500 -88.3839 -202.526 -371.92 -202.526 428.977 213.793 -371.92 213.793 926.974 GPRESSURE: 43195500 -69.2532 -366.853 -594.104 -269.432 521.72 142.562 -97.3946 310.765 836.18 PRESSAVG: 43195500 -25.5303 6.86478 45.9033 6.86478 10.8453 51.4545 45.9033 51.4545 0.602171 GPRESSAVG: 43195500 -24.9834 8.21733 44.8638 5.21588 9.05088 51.2634 46.0151 50.9212 0.574226 TIMING: 43195500 CPU: 18232.9, 0.00893889/step Wall: 18232.9, 0.00893889/step, 16.8957 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43195500 1872.3837 10435.7238 6832.5628 86.5518 -67996.6560 -599.0331 0.0000 0.0000 22043.6419 -27324.8251 311.5098 -49368.4670 -27148.8638 309.6769 422.5222 429.5490 310488.9262 -4.6943 -5.1194 LDB: ============= START OF LOAD BALANCING ============== 18236.7 LDB: ============== END OF LOAD BALANCING =============== 18236.7 LDB: =============== DONE WITH MIGRATION ================ 18236.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18237 LDB: Largest compute 2597 load 0.038054 is 12.6% of average load 0.301482 LDB: Average compute 0.011386 is 3.8% of average load 0.301482 LDB: TIME 18237 LOAD: AVG 0.301482 MAX 0.323434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18237 LOAD: AVG 0.301482 MAX 0.323434 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18237 LOAD: AVG 0.301482 MAX 0.319251 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18237 LDB: =============== DONE WITH MIGRATION ================ 18237 Info: useSync: 1 useProxySync: 0 PRESSURE: 43196000 -419.973 2.57876 192.348 2.57876 -577.317 -229.553 192.348 -229.553 137.278 GPRESSURE: 43196000 -580.94 62.7672 112.844 -52.6269 -487.284 -70.6991 113.072 -445.221 234.367 PRESSAVG: 43196000 -24.5748 29.7986 -22.6053 29.7986 -4.98688 22.9593 -22.6053 22.9593 -6.98874 GPRESSAVG: 43196000 -24.7206 32.8536 -22.8314 29.3147 -4.77965 22.7863 -22.5487 21.5678 -6.11682 TIMING: 43196000 CPU: 18237.4, 0.00896542/step Wall: 18237.4, 0.00896542/step, 16.9446 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43196000 1812.5182 10355.1575 6822.1902 81.2792 -67825.5232 -728.2141 0.0000 0.0000 21815.4244 -27667.1678 308.2848 -49482.5922 -27491.6773 308.9971 -286.6706 -277.9521 311908.2629 -12.1835 -11.8724 PRESSURE: 43196500 637.803 -51.3739 -13.1518 -51.3739 562.618 -102.979 -13.1518 -102.979 -529.255 GPRESSURE: 43196500 577.743 34.4432 -68.1286 -173.815 694.757 92.0338 -9.06506 -186.727 -473.799 PRESSAVG: 43196500 -3.84532 -13.9878 -23.5655 -13.9878 -18.8175 10.8002 -23.5655 10.8002 -7.8855 GPRESSAVG: 43196500 -2.89992 -16.4745 -22.7933 -14.6208 -18.22 10.3309 -23.7285 8.23616 -7.00477 TIMING: 43196500 CPU: 18241.9, 0.00892103/step Wall: 18241.9, 0.00892103/step, 16.8595 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43196500 1861.6883 10293.4392 6814.7163 84.5592 -68328.3952 -398.0750 0.0000 0.0000 22085.3491 -27586.7181 312.0992 -49672.0671 -27407.0858 308.4586 223.7224 266.2336 309574.6764 -10.1828 -9.3749 PRESSURE: 43197000 -438.426 164.711 -65.1651 164.711 120.5 -241.027 -65.1651 -241.027 281.434 GPRESSURE: 43197000 -379.676 63.3463 110.884 143.245 228.975 -159.266 -196.79 15.5247 191.247 PRESSAVG: 43197000 13.0795 -38.6823 55.712 -38.6823 -24.0622 -16.5685 55.712 -16.5685 -35.9593 GPRESSAVG: 43197000 13.2153 -39.5936 56.961 -39.6456 -22.0601 -16.0155 53.9888 -15.3876 -36.7651 TIMING: 43197000 CPU: 18246.3, 0.00889517/step Wall: 18246.3, 0.00889517/step, 16.8094 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43197000 1872.8751 10389.3224 6861.2209 91.4811 -68111.7649 -539.9635 0.0000 0.0000 21919.2635 -27517.5654 309.7522 -49436.8290 -27339.8675 309.4987 -12.1641 13.5152 310660.7325 -15.6473 -15.2033 LDB: ============= START OF LOAD BALANCING ============== 18250.9 LDB: ============== END OF LOAD BALANCING =============== 18250.9 LDB: =============== DONE WITH MIGRATION ================ 18250.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18251.3 LDB: Largest compute 2597 load 0.037009 is 12.3% of average load 0.300684 LDB: Average compute 0.011333 is 3.8% of average load 0.300684 LDB: TIME 18251.3 LOAD: AVG 0.300684 MAX 0.319959 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18251.3 LOAD: AVG 0.300684 MAX 0.319959 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18251.3 LOAD: AVG 0.300684 MAX 0.318443 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18251.3 LDB: =============== DONE WITH MIGRATION ================ 18251.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43197500 -267.299 487.259 -376.583 487.259 266.014 147.106 -376.583 147.106 -906.762 GPRESSURE: 43197500 -139.273 483.402 -323.48 642.268 148.401 104.902 -425.681 291.213 -818.959 PRESSAVG: 43197500 -30.7732 14.0411 -45.6755 14.0411 39.4542 -45.5371 -45.6755 -45.5371 13.2013 GPRESSAVG: 43197500 -29.4376 13.2237 -45.147 16.6691 39.2993 -46.3197 -43.3865 -47.1335 13.3287 TIMING: 43197500 CPU: 18250.8, 0.00894074/step Wall: 18250.8, 0.00894074/step, 16.8943 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43197500 1883.3336 10224.4224 6828.7545 109.1171 -67985.3106 -527.9366 0.0000 0.0000 21991.5674 -27476.0523 310.7739 -49467.6197 -27289.6110 310.2398 -302.6824 -269.9437 311472.8497 7.2941 7.7301 PRESSURE: 43198000 -91.414 -50.8214 -120.437 -50.8214 743.666 -162.063 -120.437 -162.063 -26.4554 GPRESSURE: 43198000 -39.1914 -158.924 -10.7273 -138.102 680.64 -105.091 -3.80244 -43.4856 8.40847 PRESSAVG: 43198000 16.722 -8.17412 -39.1117 -8.17412 14.6003 -13.9339 -39.1117 -13.9339 -8.26528 GPRESSAVG: 43198000 15.8683 -8.44445 -40.0415 -8.75322 15.2775 -13.3641 -38.4903 -14.9425 -9.97381 TIMING: 43198000 CPU: 18255.2, 0.00889563/step Wall: 18255.2, 0.00889564/step, 16.8078 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43198000 1902.7410 10385.4521 6782.1825 99.2711 -67903.9966 -562.6348 0.0000 0.0000 21937.3930 -27359.5918 310.0084 -49296.9848 -27195.7350 309.7247 208.5990 216.6190 310202.3855 7.6857 7.0573 PRESSURE: 43198500 -35.3639 6.16218 188.489 6.16218 566.855 78.61 188.489 78.61 -307.125 GPRESSURE: 43198500 97.0616 -74.4459 236.409 31.5937 410.115 -25.4036 64.277 129.972 -210.157 PRESSAVG: 43198500 -29.4021 -20.7428 -12.919 -20.7428 31.3839 19.8619 -12.919 19.8619 -4.59318 GPRESSAVG: 43198500 -27.3595 -21.0345 -12.1613 -22.1733 31.422 19.5252 -14.8474 20.6101 -5.18487 TIMING: 43198500 CPU: 18259.7, 0.00893389/step Wall: 18259.7, 0.00893389/step, 16.8788 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43198500 1882.8960 10418.9849 6779.3115 100.9169 -67869.0277 -653.7490 0.0000 0.0000 21876.7696 -27463.8978 309.1517 -49340.6674 -27304.6680 310.7823 74.7888 99.0064 310404.1583 -0.8704 -0.3741 LDB: ============= START OF LOAD BALANCING ============== 18265.3 LDB: ============== END OF LOAD BALANCING =============== 18265.3 LDB: =============== DONE WITH MIGRATION ================ 18265.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18265.6 LDB: Largest compute 98 load 0.038867 is 12.9% of average load 0.300383 LDB: Average compute 0.011356 is 3.8% of average load 0.300383 LDB: TIME 18265.6 LOAD: AVG 0.300383 MAX 0.330278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18265.6 LOAD: AVG 0.300383 MAX 0.330278 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18265.6 LOAD: AVG 0.300383 MAX 0.317649 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18265.6 LDB: =============== DONE WITH MIGRATION ================ 18265.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43199000 -348.782 10.3021 -142.776 10.3021 273.259 2.11836 -142.776 2.11836 -302.132 GPRESSURE: 43199000 -495.573 15.771 -189.228 138.215 278.678 40.1794 -241.055 -156.417 -131.469 PRESSAVG: 43199000 -69.1279 -17.5171 60.7625 -17.5171 32.0775 55.7481 60.7625 55.7481 24.1054 GPRESSAVG: 43199000 -69.1027 -14.4468 62.3544 -16.7703 33.6659 55.6973 62.8387 56.522 24.0435 TIMING: 43199000 CPU: 18264.2, 0.00904437/step Wall: 18264.2, 0.00904437/step, 17.0863 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43199000 1937.6725 10200.2059 6742.8638 79.5606 -68017.2795 -461.5924 0.0000 0.0000 21815.9660 -27702.6032 308.2924 -49518.5692 -27530.5054 308.6618 -125.8852 -116.1213 309920.1061 -4.3150 -3.7978 PRESSURE: 43199500 32.3777 197.652 -9.46888 197.652 -104.272 -72.282 -9.46888 -72.282 -398.213 GPRESSURE: 43199500 74.2812 374.063 16.1456 183.223 -201.299 -1.22312 -40.7879 -179.757 -198.759 PRESSAVG: 43199500 -20.6713 28.2783 -61.2526 28.2783 75.2543 -14.7519 -61.2526 -14.7519 19.3393 GPRESSAVG: 43199500 -20.5871 28.2579 -59.7267 28.1862 77.2619 -13.3026 -61.6851 -15.4176 18.085 TIMING: 43199500 CPU: 18268.7, 0.0088945/step Wall: 18268.7, 0.0088945/step, 16.802 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43199500 1860.0721 10332.3046 6760.9935 87.9141 -67703.5195 -790.2523 0.0000 0.0000 21893.3953 -27559.0922 309.3866 -49452.4875 -27385.6252 308.8325 -156.7025 -108.5925 309873.0204 24.6407 24.9200 WRITING COORDINATES TO DCD FILE AT STEP 43200000 WRITING COORDINATES TO RESTART FILE AT STEP 43200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43200000 -29.5889 34.198 -602.063 34.198 892.126 35.762 -602.063 35.762 372.061 GPRESSURE: 43200000 -27.8569 121.984 -473.024 3.31255 731.543 -134.292 -492.576 -0.510956 599.366 PRESSAVG: 43200000 8.4237 52.3945 -77.8585 52.3945 34.2188 13.8773 -77.8585 13.8773 -11.7409 GPRESSAVG: 43200000 8.6117 51.1087 -76.9186 50.9415 33.7249 13.2243 -77.7263 16.9143 -9.56278 TIMING: 43200000 CPU: 18273.1, 0.00893705/step Wall: 18273.1, 0.00893705/step, 16.8811 hours remaining, 3726.070312 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: 43200000 1777.5193 10353.5354 6810.5092 104.6180 -67993.0074 -494.5597 0.0000 0.0000 22123.2530 -27318.1321 312.6349 -49441.3851 -27150.6254 309.5592 411.5327 434.3507 311072.2186 10.3005 10.9246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43200000 PRESSURE: 43200500 521.407 -281.075 88.0309 -281.075 -69.8037 146.238 88.0309 146.238 165.581 GPRESSURE: 43200500 395.32 -370.473 49.6626 -77.9038 -21.209 11.5411 30.9387 168.004 228.555 PRESSAVG: 43200500 -70.5918 56.1336 -39.7614 56.1336 55.9406 -35.1124 -39.7614 -35.1124 17.1195 GPRESSAVG: 43200500 -70.0697 53.1936 -40.5282 54.5549 55.237 -34.6675 -38.665 -35.9714 16.5574 TIMING: 43200500 CPU: 18277.6, 0.00886883/step Wall: 18277.6, 0.00886883/step, 16.751 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43200500 1880.7554 10395.0344 6848.9191 79.1570 -67869.8145 -548.1921 0.0000 0.0000 21969.7096 -27244.4311 310.4651 -49214.1407 -27083.5835 310.5613 205.7280 200.8888 309424.5294 0.8228 0.5749 LDB: ============= START OF LOAD BALANCING ============== 18279.5 LDB: ============== END OF LOAD BALANCING =============== 18279.5 LDB: =============== DONE WITH MIGRATION ================ 18279.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18279.9 LDB: Largest compute 2597 load 0.037219 is 12.3% of average load 0.301574 LDB: Average compute 0.011369 is 3.8% of average load 0.301574 LDB: TIME 18279.9 LOAD: AVG 0.301574 MAX 0.330942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18279.9 LOAD: AVG 0.301574 MAX 0.330942 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18279.9 LOAD: AVG 0.301574 MAX 0.319079 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18279.9 LDB: =============== DONE WITH MIGRATION ================ 18279.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43201000 -199.273 219.588 -201.602 219.588 -192.523 -319.404 -201.602 -319.404 161.524 GPRESSURE: 43201000 -115.487 118.948 -156.194 481.475 -217.55 -428.542 -220.294 -57.93 141.655 PRESSAVG: 43201000 30.5639 63.3116 -23.9898 63.3116 -7.87093 4.25157 -23.9898 4.25157 -25.4548 GPRESSAVG: 43201000 31.8219 61.5229 -24.1955 65.6755 -7.77286 5.65633 -26.1814 5.87368 -26.3078 TIMING: 43201000 CPU: 18282, 0.00893418/step Wall: 18282, 0.00893418/step, 16.8732 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43201000 1842.6301 10329.2090 6830.5340 70.3791 -67589.3441 -723.9344 0.0000 0.0000 21750.6764 -27489.8499 307.3698 -49240.5263 -27319.8711 310.4718 -76.7572 -63.7940 311338.2930 -0.9206 -0.7529 PRESSURE: 43201500 489.063 314.472 -141.908 314.472 -663.771 -145.573 -141.908 -145.573 -241.23 GPRESSURE: 43201500 410.703 387.61 -215.263 100.828 -512.465 -169.276 -35.4409 -56.9234 -293.822 PRESSAVG: 43201500 76.0851 18.5601 -27.3809 18.5601 -57.5838 -44.8645 -27.3809 -44.8645 -21.1881 GPRESSAVG: 43201500 76.8174 17.3813 -29.3907 19.2017 -55.7492 -44.7007 -27.7348 -42.8974 -20.1663 TIMING: 43201500 CPU: 18286.5, 0.00890315/step Wall: 18286.5, 0.00890315/step, 16.8133 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43201500 1874.5183 10486.9885 6829.9612 80.3634 -67702.0759 -790.8137 0.0000 0.0000 21964.7356 -27256.3226 310.3948 -49221.0582 -27086.2570 310.2302 -138.6464 -131.8612 309824.1676 -0.8956 0.3006 PRESSURE: 43202000 -330.459 -286.191 239.615 -286.191 362.307 -490.218 239.615 -490.218 -19.469 GPRESSURE: 43202000 -300.271 -296.816 523.923 -372.964 378.778 -440.547 98.8631 -340.934 -0.0171217 PRESSAVG: 43202000 58.1263 -54.6917 -40.3156 -54.6917 6.12231 -22.5017 -40.3156 -22.5017 -25.9106 GPRESSAVG: 43202000 58.3157 -54.2184 -39.9013 -54.748 4.34014 -22.1544 -42.2989 -23.9133 -26.0193 TIMING: 43202000 CPU: 18291, 0.00892663/step Wall: 18291, 0.00892663/step, 16.8565 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43202000 1905.5854 10297.8740 6844.1658 96.5416 -68164.0457 -386.1948 0.0000 0.0000 21796.6228 -27609.4508 308.0191 -49406.0736 -27442.4202 310.1313 4.1264 26.1632 309771.9015 12.7793 12.2122 LDB: ============= START OF LOAD BALANCING ============== 18293.8 LDB: ============== END OF LOAD BALANCING =============== 18293.8 LDB: =============== DONE WITH MIGRATION ================ 18293.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18294.1 LDB: Largest compute 139 load 0.036484 is 12.2% of average load 0.299239 LDB: Average compute 0.011328 is 3.8% of average load 0.299239 LDB: TIME 18294.1 LOAD: AVG 0.299239 MAX 0.323197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18294.1 LOAD: AVG 0.299239 MAX 0.323197 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18294.1 LOAD: AVG 0.299239 MAX 0.31697 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18294.2 LDB: =============== DONE WITH MIGRATION ================ 18294.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43202500 -401.212 233.391 -132.704 233.391 -92.6925 -496.387 -132.704 -496.387 -309.356 GPRESSURE: 43202500 -410.974 261.315 -161.371 165.071 -55.2962 -378.059 -66.9857 -375.734 -289.944 PRESSAVG: 43202500 11.093 -15.2652 -8.58111 -15.2652 -30.9215 -23.7698 -8.58111 -23.7698 -2.93027 GPRESSAVG: 43202500 11.4923 -16.923 -9.48342 -15.01 -30.634 -22.3638 -7.36518 -24.7617 -3.8201 TIMING: 43202500 CPU: 18295.4, 0.00891805/step Wall: 18295.4, 0.00891805/step, 16.839 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43202500 1885.8905 10313.9193 6818.9200 73.6036 -67963.7057 -545.8444 0.0000 0.0000 22037.1232 -27380.0935 311.4177 -49417.2168 -27206.0540 309.6819 -267.7536 -252.0714 310626.8514 -7.5863 -7.6539 PRESSURE: 43203000 -365.783 86.4911 -258.365 86.4911 -255.343 144.704 -258.365 144.704 -701.343 GPRESSURE: 43203000 -386.935 129.916 -216.027 82.8686 -237.487 270.14 -187.847 274.663 -676.77 PRESSAVG: 43203000 9.93294 67.0005 -79.6001 67.0005 -10.1838 -48.1353 -79.6001 -48.1353 18.9628 GPRESSAVG: 43203000 10.0854 67.3423 -78.7171 68.7819 -12.4185 -47.9492 -77.7268 -48.4489 20.1412 TIMING: 43203000 CPU: 18299.8, 0.00886071/step Wall: 18299.8, 0.00886071/step, 16.7295 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43203000 1851.8986 10248.9145 6838.2570 78.5692 -67654.1188 -764.4878 0.0000 0.0000 21922.2558 -27478.7115 309.7945 -49400.9672 -27307.5545 309.5814 -440.8228 -433.7309 310334.4916 6.2373 5.9360 PRESSURE: 43203500 127.049 -116.111 238.164 -116.111 -709.812 -230.222 238.164 -230.222 453.441 GPRESSURE: 43203500 61.1344 5.25849 139.595 -131.914 -551.251 -152.976 224.029 -437.698 405.946 PRESSAVG: 43203500 54.0189 79.65 34.9968 79.65 -25.1302 -46.4442 34.9968 -46.4442 -21.9466 GPRESSAVG: 43203500 52.4031 81.1358 32.428 78.6632 -25.3227 -46.681 34.8487 -49.4249 -22.3283 TIMING: 43203500 CPU: 18304.3, 0.00888106/step Wall: 18304.3, 0.00888106/step, 16.7667 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43203500 1873.0011 10272.6309 6811.4993 91.4577 -67987.7705 -558.6889 0.0000 0.0000 21858.1541 -27639.7162 308.8886 -49497.8703 -27466.4908 308.5451 -43.1071 -28.0571 309606.3644 2.3141 1.5840 LDB: ============= START OF LOAD BALANCING ============== 18308 LDB: ============== END OF LOAD BALANCING =============== 18308 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18308 LDB: ============= START OF LOAD BALANCING ============== 18308.4 LDB: Largest compute 104 load 0.036839 is 12.2% of average load 0.302671 LDB: Average compute 0.011399 is 3.8% of average load 0.302671 LDB: TIME 18308.4 LOAD: AVG 0.302671 MAX 0.326922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18308.4 LOAD: AVG 0.302671 MAX 0.326922 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18308.4 LOAD: AVG 0.302671 MAX 0.32043 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18308.4 LDB: =============== DONE WITH MIGRATION ================ 18308.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43204000 -53.9612 -79.1114 -105.439 -79.1114 50.839 -116.432 -105.439 -116.432 -260.501 GPRESSURE: 43204000 102.263 37.0262 -61.3181 68.8545 12.8463 -68.7333 -281.41 -221.079 -301.781 PRESSAVG: 43204000 64.8017 -20.8086 0.116147 -20.8086 -34.805 -1.11324 0.116147 -1.11324 13.7308 GPRESSAVG: 43204000 66.0347 -19.9311 0.609891 -21.2812 -36.2633 -0.486722 -0.483852 0.144282 12.5117 TIMING: 43204000 CPU: 18308.8, 0.00893739/step Wall: 18308.8, 0.0089374/step, 16.8718 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43204000 1880.4608 10283.6765 6831.7736 91.1470 -68053.4631 -594.7365 0.0000 0.0000 21956.4139 -27604.7277 310.2772 -49561.1416 -27424.2725 308.0908 -87.8744 -62.2237 308941.5519 14.5759 14.0943 PRESSURE: 43204500 -258.625 -388.382 -133.225 -388.382 -211.4 33.8495 -133.225 33.8495 359.473 GPRESSURE: 43204500 -216.28 -379.96 -383.015 -234.385 -189.786 169.884 -85.1599 -29.1418 350.51 PRESSAVG: 43204500 2.22213 28.2924 0.735277 28.2924 1.46387 -50.0113 0.735277 -50.0113 11.575 GPRESSAVG: 43204500 -0.247977 28.5309 1.63873 26.8088 3.72247 -48.8529 -0.0313249 -49.8523 11.193 TIMING: 43204500 CPU: 18313.2, 0.00892482/step Wall: 18313.2, 0.00892482/step, 16.8468 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43204500 1861.9042 10425.5847 6790.3939 96.9879 -68034.1910 -513.7851 0.0000 0.0000 21988.6810 -27384.4243 310.7332 -49373.1053 -27208.9748 309.4554 -36.8507 -18.5188 309682.1349 5.0870 4.8892 WRITING COORDINATES TO DCD FILE AT STEP 43205000 WRITING COORDINATES TO RESTART FILE AT STEP 43205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43205000 -256.841 -20.712 105.182 -20.712 -164.458 -117.183 105.182 -117.183 -696.778 GPRESSURE: 43205000 -166.008 -37.7535 41.3263 -138.574 -94.4944 -171.572 -103.588 -401.583 -778.106 PRESSAVG: 43205000 -9.99572 58.6604 22.4659 58.6604 -5.23158 -21.7241 22.4659 -21.7241 16.0697 GPRESSAVG: 43205000 -11.6236 59.4498 22.5121 58.1945 -5.54339 -23.2621 23.3772 -20.097 17.8029 TIMING: 43205000 CPU: 18317.8, 0.00921438/step Wall: 18317.8, 0.00921438/step, 17.3921 hours remaining, 3726.070312 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: 43205000 1924.1346 10404.5905 6865.5555 86.9990 -67842.9989 -636.4183 0.0000 0.0000 21908.2638 -27289.8738 309.5967 -49198.1375 -27116.7409 309.4842 -372.6922 -346.2028 309763.2279 0.2808 0.2120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43205000 LDB: ============= START OF LOAD BALANCING ============== 18322.5 LDB: ============== END OF LOAD BALANCING =============== 18322.5 LDB: =============== DONE WITH MIGRATION ================ 18322.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18322.8 LDB: Largest compute 139 load 0.036043 is 11.9% of average load 0.302016 LDB: Average compute 0.011365 is 3.8% of average load 0.302016 LDB: TIME 18322.8 LOAD: AVG 0.302016 MAX 0.330837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18322.8 LOAD: AVG 0.302016 MAX 0.330837 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18322.9 LOAD: AVG 0.302016 MAX 0.319508 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18322.9 LDB: =============== DONE WITH MIGRATION ================ 18322.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43205500 -136.314 -13.1626 207.562 -13.1626 143.805 -11.6874 207.562 -11.6874 41.7433 GPRESSURE: 43205500 -180.033 -9.67946 130.941 87.1754 230.774 -87.806 122.927 114.13 65.0746 PRESSAVG: 43205500 1.24153 4.85162 -35.8196 4.85162 40.1682 -44.1782 -35.8196 -44.1782 -10.5385 GPRESSAVG: 43205500 2.07813 4.18325 -34.862 7.2171 38.4288 -43.5731 -34.4775 -44.8731 -10.3077 TIMING: 43205500 CPU: 18322.3, 0.00901839/step Wall: 18322.3, 0.00901839/step, 17.021 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43205500 1857.4711 10386.6505 6832.0060 87.9614 -67557.1910 -833.8528 0.0000 0.0000 22011.1768 -27215.7780 311.0511 -49226.9547 -27033.4980 310.9553 16.4112 38.6052 309936.9698 10.2904 10.0664 PRESSURE: 43206000 -71.9241 -182.502 185.818 -182.502 -169.969 41.6928 185.818 41.6928 -428.821 GPRESSURE: 43206000 -33.0796 -175.346 279.078 -228.453 -182.343 81.7087 151.504 -185.171 -382.333 PRESSAVG: 43206000 -3.88813 20.517 -5.14952 20.517 3.38182 -47.3474 -5.14952 -47.3474 13.7664 GPRESSAVG: 43206000 -2.00908 21.9921 -5.88737 19.8991 3.04785 -47.6988 -6.05202 -45.7679 13.0942 TIMING: 43206000 CPU: 18326.8, 0.00886258/step Wall: 18326.8, 0.00886258/step, 16.7257 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43206000 1851.0637 10398.0956 6859.7755 69.3791 -67723.5269 -737.2212 0.0000 0.0000 21897.4374 -27384.9970 309.4437 -49282.4343 -27219.7823 310.0647 -223.5714 -199.2518 310853.8032 4.4200 4.7110 PRESSURE: 43206500 -562.054 -206.214 565.513 -206.214 533.272 -178.424 565.513 -178.424 8.21763 GPRESSURE: 43206500 -435.1 -60.5338 502.769 -191.734 574.543 -151.702 487.172 -127.161 -53.3874 PRESSAVG: 43206500 -52.8041 25.7672 32.2785 25.7672 57.1376 10.5291 32.2785 10.5291 -20.8583 GPRESSAVG: 43206500 -52.0544 25.7534 32.6345 25.5639 56.6111 10.1182 32.876 8.96136 -21.7063 TIMING: 43206500 CPU: 18331.2, 0.00886612/step Wall: 18331.2, 0.00886612/step, 16.7311 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43206500 1871.7794 10386.1811 6885.4355 93.8488 -67609.5835 -731.2626 0.0000 0.0000 22008.0706 -27095.5308 311.0072 -49103.6014 -26915.0882 310.5552 -6.8547 28.6853 310682.9760 -5.5083 -5.7165 LDB: ============= START OF LOAD BALANCING ============== 18336.7 LDB: ============== END OF LOAD BALANCING =============== 18336.7 LDB: =============== DONE WITH MIGRATION ================ 18336.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18337 LDB: Largest compute 2597 load 0.037155 is 12.3% of average load 0.301478 LDB: Average compute 0.011378 is 3.8% of average load 0.301478 LDB: TIME 18337 LOAD: AVG 0.301478 MAX 0.328912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18337 LOAD: AVG 0.301478 MAX 0.328912 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18337.1 LOAD: AVG 0.301478 MAX 0.318921 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18337.1 LDB: =============== DONE WITH MIGRATION ================ 18337.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43207000 -467.579 268.745 -45.6293 268.745 164.68 276.622 -45.6293 276.622 -670.61 GPRESSURE: 43207000 -293.998 220.297 11.4244 403.067 97.6877 341.944 -135.832 149.138 -605.804 PRESSAVG: 43207000 -26.5508 88.9616 52.8087 88.9616 51.6252 -40.7223 52.8087 -40.7223 7.21345 GPRESSAVG: 43207000 -25.6895 88.9865 53.0299 90.8498 53.0287 -40.5239 53.9012 -40.2426 8.25525 TIMING: 43207000 CPU: 18335.6, 0.00890646/step Wall: 18335.6, 0.00890646/step, 16.806 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43207000 1874.1493 10442.4475 6829.6144 77.0662 -67701.2456 -856.4914 0.0000 0.0000 21950.0306 -27384.4291 310.1870 -49334.4596 -27213.7639 309.9850 -324.5029 -267.3714 310421.4354 10.7626 11.8648 PRESSURE: 43207500 410.951 35.9785 194.799 35.9785 395.191 -334.82 194.799 -334.82 263.07 GPRESSURE: 43207500 518.912 50.7161 43.1502 -55.5336 345.741 -399.45 199.113 -307.181 208.04 PRESSAVG: 43207500 -41.5648 66.2687 -38.9749 66.2687 13.0335 17.1053 -38.9749 17.1053 -6.03511 GPRESSAVG: 43207500 -43.4681 68.4961 -38.2793 66.1144 15.5845 16.4626 -39.2801 16.4105 -7.88857 TIMING: 43207500 CPU: 18340.1, 0.00890684/step Wall: 18340.1, 0.00890684/step, 16.8055 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43207500 1851.0530 10399.8491 6790.0509 89.6758 -67761.6501 -689.6199 0.0000 0.0000 21894.8395 -27425.8017 309.4070 -49320.6412 -27262.2806 309.7390 356.4040 357.5644 310922.4506 -11.5222 -11.9240 PRESSURE: 43208000 -185.843 72.2724 -348.286 72.2724 396 34.5061 -348.286 34.5061 527.263 GPRESSURE: 43208000 -163.232 -146.535 -281.196 245.016 403.877 60.1702 -250.139 7.21839 555.834 PRESSAVG: 43208000 -41.4287 70.2027 -12.0605 70.2027 5.0256 -56.5313 -12.0605 -56.5313 19.8605 GPRESSAVG: 43208000 -39.0923 71.0751 -10.5977 71.6996 6.11146 -57.4486 -11.8608 -57.6621 19.8568 TIMING: 43208000 CPU: 18344.6, 0.00893466/step Wall: 18344.6, 0.00893466/step, 16.8567 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43208000 1882.2548 10414.4275 6836.0008 85.6838 -68114.6016 -375.1271 0.0000 0.0000 21847.0933 -27424.2685 308.7323 -49271.3619 -27256.7682 309.5828 245.8069 265.4929 310400.5681 -5.5142 -4.3747 PRESSURE: 43208500 -222.285 578.012 -99.8883 578.012 -683.207 -131.769 -99.8883 -131.769 -68.9162 GPRESSURE: 43208500 -207.779 512.809 5.32804 631.4 -690.446 -319.684 -232.228 -245.086 -45.4971 PRESSAVG: 43208500 -74.6112 40.5728 -39.8028 40.5728 46.1249 -77.8294 -39.8028 -77.8294 7.43127 GPRESSAVG: 43208500 -74.4518 40.0043 -40.5837 41.2711 44.8182 -76.7625 -38.156 -78.1765 7.87311 TIMING: 43208500 CPU: 18349, 0.00895636/step Wall: 18349, 0.00895636/step, 16.8964 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43208500 1877.0360 10332.0979 6749.3509 79.6672 -67571.3189 -902.1946 0.0000 0.0000 21793.4125 -27641.9488 307.9737 -49435.3613 -27464.4586 309.8213 -324.8026 -314.5741 311622.2623 -7.0183 -7.2535 LDB: ============= START OF LOAD BALANCING ============== 18351 LDB: ============== END OF LOAD BALANCING =============== 18351 LDB: =============== DONE WITH MIGRATION ================ 18351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18351.4 LDB: Largest compute 280 load 0.036814 is 12.2% of average load 0.301232 LDB: Average compute 0.011371 is 3.8% of average load 0.301232 LDB: TIME 18351.4 LOAD: AVG 0.301232 MAX 0.326402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18351.4 LOAD: AVG 0.301232 MAX 0.326402 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18351.4 LOAD: AVG 0.301232 MAX 0.318903 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18351.4 LDB: =============== DONE WITH MIGRATION ================ 18351.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43209000 -19.4563 187.483 201.709 187.483 74.3912 -82.9151 201.709 -82.9151 -93.0575 GPRESSURE: 43209000 39.4711 399.645 204.456 350.078 46.0583 -87.4085 217.335 -258.568 -103.686 PRESSAVG: 43209000 -51.4081 59.6285 59.9566 59.6285 37.3431 -66.9004 59.9566 -66.9004 -1.93594 GPRESSAVG: 43209000 -50.7163 58.9172 60.1525 60.3173 36.5985 -65.893 56.2638 -66.94 -2.22846 TIMING: 43209000 CPU: 18353.5, 0.00896554/step Wall: 18353.5, 0.00896554/step, 16.9125 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43209000 1902.1963 10379.1764 6844.4196 82.7559 -67799.0768 -674.9797 0.0000 0.0000 21783.3191 -27482.1892 307.8311 -49265.5083 -27317.5832 309.3830 -12.7076 -6.0521 309555.6072 -5.3336 -5.4488 PRESSURE: 43209500 102.15 -215.939 162.54 -215.939 213.38 -113.036 162.54 -113.036 148.043 GPRESSURE: 43209500 153.703 -31.3832 140.787 -281.936 307.074 -364.281 216.303 45.8036 63.7078 PRESSAVG: 43209500 -46.1488 -2.12132 -7.17556 -2.12132 13.5346 -63.1728 -7.17556 -63.1728 -32.5354 GPRESSAVG: 43209500 -44.4047 -1.20373 -9.27152 -2.67 14.1435 -62.8656 -5.77442 -62.8643 -33.865 TIMING: 43209500 CPU: 18358, 0.00891963/step Wall: 18358, 0.00891963/step, 16.8246 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43209500 1835.4276 10353.7167 6800.7943 86.6765 -67770.2707 -691.9912 0.0000 0.0000 21888.5048 -27497.1421 309.3175 -49385.6469 -27323.1800 310.5518 154.5242 174.8283 309943.0515 -21.7165 -21.3754 WRITING COORDINATES TO DCD FILE AT STEP 43210000 WRITING COORDINATES TO RESTART FILE AT STEP 43210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43210000 164.614 -398.652 -180.755 -398.652 -361.057 -248.54 -180.755 -248.54 -216.006 GPRESSURE: 43210000 168.709 -363.282 -59.1354 -460.141 -317.711 -135.445 -99.3691 -263.924 -237.872 PRESSAVG: 43210000 59.5863 21.2422 -10.0855 21.2422 -30.7795 -52.3224 -10.0855 -52.3224 16.7421 GPRESSAVG: 43210000 59.7925 20.2349 -7.65044 22.5182 -30.0404 -51.2164 -11.2934 -52.5422 18.8748 TIMING: 43210000 CPU: 18362.4, 0.00888646/step Wall: 18362.4, 0.00888646/step, 16.7608 hours remaining, 3726.070312 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: 43210000 1916.6239 10430.8389 6836.8743 85.6403 -68146.5330 -531.4512 0.0000 0.0000 21862.6451 -27545.3617 308.9521 -49408.0068 -27366.7587 310.1525 -137.4831 -128.9581 309937.7208 15.1830 16.2090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43210000 LDB: ============= START OF LOAD BALANCING ============== 18365.3 LDB: ============== END OF LOAD BALANCING =============== 18365.3 LDB: =============== DONE WITH MIGRATION ================ 18365.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18365.6 LDB: Largest compute 2492 load 0.035688 is 11.9% of average load 0.300773 LDB: Average compute 0.011355 is 3.8% of average load 0.300773 LDB: TIME 18365.6 LOAD: AVG 0.300773 MAX 0.331987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18365.6 LOAD: AVG 0.300773 MAX 0.331987 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18365.6 LOAD: AVG 0.300773 MAX 0.318189 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18365.6 LDB: =============== DONE WITH MIGRATION ================ 18365.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43210500 -297.484 -122.374 -152.217 -122.374 368.906 -6.45307 -152.217 -6.45307 275.621 GPRESSURE: 43210500 -289.717 -171.947 -229.655 -91.6201 289.898 -28.3335 64.3688 -160.545 403.291 PRESSAVG: 43210500 -73.4857 56.8959 1.57254 56.8959 -34.2978 -20.1567 1.57254 -20.1567 21.1864 GPRESSAVG: 43210500 -72.532 54.852 2.3622 56.7552 -33.5774 -21.0748 3.26304 -21.4254 21.1495 TIMING: 43210500 CPU: 18366.9, 0.00891813/step Wall: 18366.9, 0.00891813/step, 16.8193 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43210500 1860.8936 10355.0072 6858.5112 85.4106 -67669.4234 -717.0881 0.0000 0.0000 21945.2793 -27281.4094 310.1198 -49226.6888 -27100.2970 309.7405 115.6813 134.4906 310107.2678 -28.8657 -28.3199 PRESSURE: 43211000 784.283 -101.037 301.895 -101.037 203.403 -280.589 301.895 -280.589 328.891 GPRESSURE: 43211000 931.065 -164.674 385.472 -108.762 321.045 -275.597 371.402 -220.017 229.106 PRESSAVG: 43211000 -22.5423 53.7282 -1.96877 53.7282 51.259 -56.9928 -1.96877 -56.9928 0.754069 GPRESSAVG: 43211000 -22.6255 56.4975 -3.90035 52.3003 52.4108 -58.0856 -2.7493 -53.8394 2.33718 TIMING: 43211000 CPU: 18371.4, 0.00897241/step Wall: 18371.4, 0.00897241/step, 16.9205 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43211000 1905.4163 10444.4773 6827.2256 87.2672 -67955.7398 -451.6837 0.0000 0.0000 21992.4292 -27150.6079 310.7861 -49143.0372 -26979.6945 311.4542 438.8588 493.7385 310030.7974 9.8236 10.7075 PRESSURE: 43211500 -407.332 288.438 -48.3376 288.438 -158.091 -248.905 -48.3376 -248.905 -239.572 GPRESSURE: 43211500 -414.313 345.544 -66.9497 395.63 -187.762 -65.662 76.6946 -155.231 -278.889 PRESSAVG: 43211500 0.834157 43.5521 -2.64968 43.5521 -43.8061 -75.2637 -2.64968 -75.2637 9.85429 GPRESSAVG: 43211500 -2.54144 41.6031 -3.51727 40.247 -43.3072 -74.1573 -1.00002 -74.5536 8.01885 TIMING: 43211500 CPU: 18375.9, 0.00898676/step Wall: 18375.9, 0.00898676/step, 16.9463 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43211500 1819.1834 10312.1876 6873.6915 71.4410 -67569.8015 -725.3627 0.0000 0.0000 21997.0336 -27221.6271 310.8512 -49218.6607 -27047.3890 310.8984 -268.3316 -293.6550 311474.3664 -11.0392 -12.6099 LDB: ============= START OF LOAD BALANCING ============== 18379.6 LDB: ============== END OF LOAD BALANCING =============== 18379.6 LDB: =============== DONE WITH MIGRATION ================ 18379.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18380 LDB: Largest compute 280 load 0.040030 is 13.2% of average load 0.302592 LDB: Average compute 0.011400 is 3.8% of average load 0.302592 LDB: TIME 18380 LOAD: AVG 0.302592 MAX 0.324251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18380 LOAD: AVG 0.302592 MAX 0.324251 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18380 LOAD: AVG 0.302592 MAX 0.320628 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18380 LDB: =============== DONE WITH MIGRATION ================ 18380 Info: useSync: 1 useProxySync: 0 PRESSURE: 43212000 -453.647 -243.417 40.9419 -243.417 -164.693 -27.3349 40.9419 -27.3349 -511.123 GPRESSURE: 43212000 -378.47 -177.613 214.575 -204.252 -151.121 41.514 -120.695 -69.4108 -550.736 PRESSAVG: 43212000 -36.134 -5.64032 -44.2129 -5.64032 -16.1533 -60.3158 -44.2129 -60.3158 37.3285 GPRESSAVG: 43212000 -36.89 -4.48365 -43.1421 -7.22611 -17.9241 -60.4729 -43.6411 -61.5777 37.8789 TIMING: 43212000 CPU: 18380.4, 0.00902343/step Wall: 18380.4, 0.00902342/step, 17.0142 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43212000 1869.1739 10425.2961 6864.6767 80.1928 -67626.3941 -785.0374 0.0000 0.0000 22022.2197 -27149.8722 311.2071 -49172.0919 -26973.9232 310.4282 -376.4877 -360.1090 310295.7378 -4.9863 -5.6451 PRESSURE: 43212500 7.45825 -537.48 16.2303 -537.48 -185.564 242.082 16.2303 242.082 -459.753 GPRESSURE: 43212500 -19.4175 -584.949 144.82 -375.934 -221.753 376.726 69.7285 365.498 -325.113 PRESSAVG: 43212500 -31.7428 -21.2942 -41.5644 -21.2942 62.8196 9.39615 -41.5644 9.39615 -2.28641 GPRESSAVG: 43212500 -29.3642 -23.3102 -43.9903 -20.3145 62.2143 7.22814 -39.2352 9.53556 -2.04397 TIMING: 43212500 CPU: 18384.9, 0.00898556/step Wall: 18384.9, 0.00898556/step, 16.9415 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43212500 1880.6546 10388.4492 6917.6414 90.2457 -67530.0332 -786.1000 0.0000 0.0000 21915.3736 -27123.7688 309.6972 -49039.1423 -26944.7273 310.8795 -212.6198 -188.7614 310935.0194 9.5968 10.2687 PRESSURE: 43213000 54.2525 30.3569 -127.641 30.3569 429.97 -89.2237 -127.641 -89.2237 -44.6003 GPRESSURE: 43213000 84.1428 51.4163 -53.1895 37.3089 453.055 132.932 -369.853 -28.4618 -58.103 PRESSAVG: 43213000 39.1858 -11.4273 7.51096 -11.4273 -47.4359 3.47137 7.51096 3.47137 38.726 GPRESSAVG: 43213000 38.2687 -11.9172 8.88601 -13.1823 -47.1708 2.88745 8.76401 4.39951 37.5952 TIMING: 43213000 CPU: 18389.4, 0.00897112/step Wall: 18389.4, 0.00897112/step, 16.9131 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43213000 1818.1339 10335.4410 6910.7399 83.9576 -67424.6555 -820.6225 0.0000 0.0000 21959.7115 -27137.2941 310.3238 -49097.0056 -26963.2385 310.2547 146.5408 159.6982 310325.3750 10.1586 9.5644 LDB: ============= START OF LOAD BALANCING ============== 18394 LDB: ============== END OF LOAD BALANCING =============== 18394 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18394 LDB: ============= START OF LOAD BALANCING ============== 18394.4 LDB: Largest compute 125 load 0.035949 is 11.9% of average load 0.300997 LDB: Average compute 0.011350 is 3.8% of average load 0.300997 LDB: TIME 18394.4 LOAD: AVG 0.300997 MAX 0.325348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18394.4 LOAD: AVG 0.300997 MAX 0.325348 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18394.4 LOAD: AVG 0.300997 MAX 0.318551 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18394.4 LDB: =============== DONE WITH MIGRATION ================ 18394.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43213500 -64.8398 -292.88 113.395 -292.88 201.459 245.412 113.395 245.412 -651.924 GPRESSURE: 43213500 -171.447 -50.5184 -2.54037 -85.9272 327.314 223.696 -22.9752 156.133 -616.682 PRESSAVG: 43213500 -45.517 -36.4512 1.8975 -36.4512 80.0666 -33.1841 1.8975 -33.1841 7.98316 GPRESSAVG: 43213500 -44.7168 -35.6578 0.95282 -36.3179 80.2698 -32.381 0.607127 -33.6607 7.50995 TIMING: 43213500 CPU: 18393.9, 0.00902293/step Wall: 18393.9, 0.00902293/step, 17.0095 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43213500 1898.5773 10217.2791 6851.7925 82.6124 -67473.0244 -760.0230 0.0000 0.0000 22082.9065 -27099.8796 312.0647 -49182.7861 -26917.7829 310.5774 -171.7681 -153.6049 310436.3038 14.1776 14.3543 PRESSURE: 43214000 469.276 -198.787 308.581 -198.787 273.948 -165.173 308.581 -165.173 -199.347 GPRESSURE: 43214000 453.574 -104.825 295.708 -318.889 397.453 -282.154 321.437 -46.0599 -273.318 PRESSAVG: 43214000 9.84152 49.6253 -0.0696243 49.6253 7.12359 -2.51111 -0.0696242 -2.51111 12.9617 GPRESSAVG: 43214000 9.91656 47.3512 0.115997 49.2085 6.07937 -2.86054 1.43043 -1.83797 12.2559 TIMING: 43214000 CPU: 18398.3, 0.00895647/step Wall: 18398.3, 0.00895648/step, 16.883 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43214000 1862.6841 10373.3232 6849.4075 76.8979 -67743.0957 -662.3891 0.0000 0.0000 22031.3614 -27211.8108 311.3363 -49243.1722 -27047.0502 311.0586 181.2923 192.5696 310712.2542 9.9756 9.4173 PRESSURE: 43214500 -221.676 -417.166 413.546 -417.166 -430.163 -264.085 413.546 -264.085 -315.218 GPRESSURE: 43214500 -199.178 -240.99 462.975 -375.557 -308.686 -381.475 340.718 26.8224 -362.607 PRESSAVG: 43214500 -28.33 -43.626 -20.6802 -43.626 77.195 -20.6796 -20.6802 -20.6796 21.1531 GPRESSAVG: 43214500 -28.4933 -42.0568 -20.5028 -43.4413 77.0224 -21.5067 -21.1265 -19.822 22.839 TIMING: 43214500 CPU: 18402.8, 0.0089623/step Wall: 18402.8, 0.0089623/step, 16.8927 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43214500 1853.8507 10350.3426 6905.0094 75.3205 -67766.7503 -530.3433 0.0000 0.0000 22008.7536 -27103.8168 311.0168 -49112.5704 -26932.2447 310.8328 -322.3524 -290.1571 310895.9081 23.3394 23.7894 LDB: ============= START OF LOAD BALANCING ============== 18408.4 LDB: ============== END OF LOAD BALANCING =============== 18408.4 LDB: =============== DONE WITH MIGRATION ================ 18408.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18408.7 LDB: Largest compute 280 load 0.037091 is 12.3% of average load 0.302626 LDB: Average compute 0.011436 is 3.8% of average load 0.302626 LDB: TIME 18408.7 LOAD: AVG 0.302626 MAX 0.322584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18408.7 LOAD: AVG 0.302626 MAX 0.322584 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18408.7 LOAD: AVG 0.302626 MAX 0.319468 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18408.7 LDB: =============== DONE WITH MIGRATION ================ 18408.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43215000 WRITING COORDINATES TO RESTART FILE AT STEP 43215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43215000 -813.078 246.356 271.366 246.356 -390.12 -112.18 271.366 -112.18 620.616 GPRESSURE: 43215000 -710.799 217.496 334.872 135.95 -386.15 -217.06 214.503 -231.36 592.607 PRESSAVG: 43215000 -8.83333 14.3998 64.9861 14.3998 28.7259 29.4396 64.9861 29.4396 -5.09217 GPRESSAVG: 43215000 -8.22787 12.541 64.6223 14.8417 28.1985 29.2714 66.7136 28.7265 -6.45783 TIMING: 43215000 CPU: 18407.3, 0.00902491/step Wall: 18407.3, 0.00902491/step, 17.0095 hours remaining, 3726.070312 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: 43215000 1917.6845 10405.7921 6922.7595 94.1107 -67780.4598 -659.8192 0.0000 0.0000 22072.7356 -27027.1966 311.9210 -49099.9322 -26853.9478 312.0133 -194.1943 -168.1141 309088.8156 4.9335 4.5043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43215000 PRESSURE: 43215500 -71.8817 -209.244 68.5176 -209.244 26.1734 47.2895 68.5176 47.2895 -159.451 GPRESSURE: 43215500 -160.465 32.3466 280.942 -64.7925 86.3914 276.311 180.28 228.7 -8.68852 PRESSAVG: 43215500 -36.1078 10.9632 -11.6875 10.9632 8.90677 -1.0709 -11.6875 -1.0709 2.40225 GPRESSAVG: 43215500 -36.8623 10.8273 -12.0102 7.4094 6.20233 -1.4138 -11.8894 -2.39267 3.00699 TIMING: 43215500 CPU: 18411.9, 0.00914756/step Wall: 18411.9, 0.00914756/step, 17.2393 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43215500 1875.5011 10425.8957 6864.5583 72.6871 -67645.2789 -650.4645 0.0000 0.0000 21809.0988 -27248.0024 308.1954 -49057.1012 -27079.3319 311.3275 -68.3863 -27.5874 310754.9679 -8.2662 -9.2177 PRESSURE: 43216000 -605.653 127.791 219.444 127.791 79.8809 229.92 219.444 229.92 254.688 GPRESSURE: 43216000 -472.463 169.896 359.167 48.2973 101.299 97.6077 189.06 101.527 239.126 PRESSAVG: 43216000 -10.9217 23.2193 15.7013 23.2193 19.2932 -36.252 15.7013 -36.252 19.2309 GPRESSAVG: 43216000 -10.5744 23.5232 15.8718 22.1794 19.6887 -34.0735 13.7334 -35.0669 19.1995 TIMING: 43216000 CPU: 18416.4, 0.00887066/step Wall: 18416.4, 0.00887066/step, 16.7163 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43216000 1852.8448 10431.2348 6861.3157 76.6161 -67929.2738 -596.5478 0.0000 0.0000 21976.9672 -27326.8431 310.5676 -49303.8102 -27149.9527 309.8008 -90.3613 -44.0126 310669.6011 9.2008 9.4380 PRESSURE: 43216500 -208.79 -208.204 105.959 -208.204 193.667 149.52 105.959 149.52 -194.67 GPRESSURE: 43216500 -97.892 -191.882 -78.3211 -231.669 71.981 178.942 216.537 146.318 -199.393 PRESSAVG: 43216500 -0.853684 1.04487 -15.0084 1.04487 31.9896 7.82485 -15.0084 7.82485 12.0516 GPRESSAVG: 43216500 0.814239 0.755625 -16.0128 1.9501 31.4681 7.13429 -15.4052 8.85243 11.8572 TIMING: 43216500 CPU: 18420.8, 0.00896237/step Wall: 18420.8, 0.00896237/step, 16.8878 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43216500 1884.0360 10311.7060 6822.5711 83.9014 -67771.0495 -653.5744 0.0000 0.0000 21677.8060 -27644.6034 306.3400 -49322.4094 -27484.3705 309.1273 -69.9310 -75.1013 310761.3382 14.3958 14.7132 LDB: ============= START OF LOAD BALANCING ============== 18422.8 LDB: ============== END OF LOAD BALANCING =============== 18422.8 LDB: =============== DONE WITH MIGRATION ================ 18422.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18423.1 LDB: Largest compute 2720 load 0.036625 is 12.1% of average load 0.302135 LDB: Average compute 0.011362 is 3.8% of average load 0.302135 LDB: TIME 18423.1 LOAD: AVG 0.302135 MAX 0.326509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18423.1 LOAD: AVG 0.302135 MAX 0.326509 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18423.1 LOAD: AVG 0.302135 MAX 0.319937 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18423.2 LDB: =============== DONE WITH MIGRATION ================ 18423.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43217000 -818.686 532.927 459.336 532.927 -27.3556 93.1795 459.336 93.1795 -495.467 GPRESSURE: 43217000 -764.3 523.804 524.3 197.592 32.3326 -31.7639 306.262 -125.76 -539.353 PRESSAVG: 43217000 -50.0203 12.8817 -8.01854 12.8817 40.4553 41.1656 -8.01854 41.1656 18.1811 GPRESSAVG: 43217000 -50.8462 14.409 -6.93364 11.062 40.0886 42.6215 -8.59124 38.1842 16.1865 TIMING: 43217000 CPU: 18425.3, 0.00896797/step Wall: 18425.3, 0.00896797/step, 16.8972 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43217000 1892.6312 10332.5601 6866.3920 88.2465 -67722.1302 -647.8099 0.0000 0.0000 21902.0037 -27288.1066 309.5083 -49190.1103 -27119.6107 308.9494 -447.1695 -423.7734 309124.3281 2.8720 1.8097 PRESSURE: 43217500 149.1 -169.762 208.849 -169.762 -29.4461 -281.766 208.849 -281.766 215.019 GPRESSURE: 43217500 233.314 -216.126 111.076 -87.3929 -0.199889 -225.666 361.133 -368.166 145.615 PRESSAVG: 43217500 -39.0779 -27.9204 18.1209 -27.9204 41.5448 6.96682 18.1209 6.96682 20.5921 GPRESSAVG: 43217500 -38.181 -27.9898 16.4274 -28.0348 40.7573 8.64913 18.3005 7.97066 21.2279 TIMING: 43217500 CPU: 18429.8, 0.00891509/step Wall: 18429.8, 0.00891509/step, 16.7963 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43217500 1833.3529 10217.2522 6884.6330 89.3857 -67852.9477 -564.7332 0.0000 0.0000 21981.4757 -27411.5813 310.6313 -49393.0571 -27230.1019 309.6762 111.5575 126.2433 310277.5016 7.6863 7.9347 PRESSURE: 43218000 -11.6764 -229.988 112.216 -229.988 186.245 -35.5027 112.216 -35.5027 711.59 GPRESSURE: 43218000 -34.1305 -259.395 40.6275 -118.809 317.567 -132.299 14.5254 -129.066 637.437 PRESSAVG: 43218000 -16.8073 -4.59919 9.59467 -4.59919 1.65099 -39.3368 9.59467 -39.3368 -6.76321 GPRESSAVG: 43218000 -16.7462 -3.81235 10.1103 -4.26179 0.758863 -40.6235 9.08198 -37.6373 -6.24851 TIMING: 43218000 CPU: 18434.2, 0.00893896/step Wall: 18434.2, 0.00893896/step, 16.84 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43218000 1830.8405 10341.5393 6886.6778 75.8029 -67543.4865 -685.1504 0.0000 0.0000 21880.1053 -27213.6712 309.1988 -49093.7765 -27045.2251 310.2226 295.3863 306.9577 309829.9437 -7.3065 -7.4120 LDB: ============= START OF LOAD BALANCING ============== 18437.1 LDB: ============== END OF LOAD BALANCING =============== 18437.1 LDB: =============== DONE WITH MIGRATION ================ 18437.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18437.4 LDB: Largest compute 137 load 0.038476 is 12.8% of average load 0.301421 LDB: Average compute 0.011370 is 3.8% of average load 0.301421 LDB: TIME 18437.4 LOAD: AVG 0.301421 MAX 0.326272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18437.5 LOAD: AVG 0.301421 MAX 0.326272 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18437.5 LOAD: AVG 0.301421 MAX 0.31912 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18437.5 LDB: =============== DONE WITH MIGRATION ================ 18437.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43218500 649.001 -467.095 -187.67 -467.095 668.068 -416.143 -187.67 -416.143 799.435 GPRESSURE: 43218500 592.297 -426.273 -377.111 -243.92 754.382 -373.837 70.5808 -368.274 834.092 PRESSAVG: 43218500 -51.8099 -21.7427 -66.2125 -21.7427 39.3439 -45.9723 -66.2125 -45.9723 -17.8963 GPRESSAVG: 43218500 -52.327 -24.6426 -66.0486 -20.7564 40.0806 -45.746 -65.1822 -45.9064 -18.7846 TIMING: 43218500 CPU: 18438.7, 0.00894689/step Wall: 18438.7, 0.00894689/step, 16.8537 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43218500 1899.5772 10313.8058 6910.8493 66.8300 -67950.4690 -559.3874 0.0000 0.0000 21807.6861 -27511.1081 308.1754 -49318.7941 -27339.2811 310.0102 705.5012 726.9236 308860.9748 -10.1208 -10.3436 PRESSURE: 43219000 -236.163 602.217 -693.902 602.217 -455.36 286.868 -693.902 286.868 -201.76 GPRESSURE: 43219000 -194.635 295.148 -698.3 628.119 -486.24 259.956 -695.754 348.694 -208.143 PRESSAVG: 43219000 66.6394 -57.6749 -28.6747 -57.6749 -3.52504 9.41431 -28.6747 9.41431 -35.2155 GPRESSAVG: 43219000 65.9392 -58.2178 -28.7033 -57.6331 -4.84886 11.1931 -30.6943 7.25074 -35.7971 TIMING: 43219000 CPU: 18443.2, 0.00897077/step Wall: 18443.2, 0.00897077/step, 16.8974 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43219000 1865.5718 10293.9567 6813.9376 76.1981 -67704.2488 -832.9095 0.0000 0.0000 21829.6126 -27657.8817 308.4853 -49487.4942 -27482.4310 309.1781 -297.7610 -296.3394 309874.7667 9.2996 8.4311 PRESSURE: 43219500 279.124 -80.6654 -382.266 -80.6654 -223.691 412.564 -382.266 412.564 -698.158 GPRESSURE: 43219500 188.376 -269.212 -388.014 149.504 -33.5102 350.382 -222.409 423.483 -706.876 PRESSAVG: 43219500 -20.5715 -86.3213 -48.2734 -86.3213 1.18835 0.547879 -48.2734 0.547879 -12.7009 GPRESSAVG: 43219500 -21.5109 -85.8792 -45.8161 -85.1642 0.45613 -2.17261 -47.7488 2.27034 -14.0433 TIMING: 43219500 CPU: 18447.7, 0.00901844/step Wall: 18447.7, 0.00901844/step, 16.986 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43219500 1878.3388 10292.0912 6831.2137 81.0331 -68208.5793 -471.5332 0.0000 0.0000 21888.5177 -27708.9180 309.3177 -49597.4357 -27536.1713 308.0890 -214.2415 -184.0032 310010.4875 -10.6947 -11.6994 LDB: ============= START OF LOAD BALANCING ============== 18451.5 LDB: ============== END OF LOAD BALANCING =============== 18451.5 LDB: =============== DONE WITH MIGRATION ================ 18451.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18451.8 LDB: Largest compute 137 load 0.037676 is 12.5% of average load 0.300866 LDB: Average compute 0.011357 is 3.8% of average load 0.300866 LDB: TIME 18451.8 LOAD: AVG 0.300866 MAX 0.323345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18451.8 LOAD: AVG 0.300866 MAX 0.323345 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18451.8 LOAD: AVG 0.300866 MAX 0.31886 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18451.8 LDB: =============== DONE WITH MIGRATION ================ 18451.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43220000 WRITING COORDINATES TO RESTART FILE AT STEP 43220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43220000 -323.686 2.46626 -177.929 2.46626 -312.937 -139.072 -177.929 -139.072 458.574 GPRESSURE: 43220000 -255.489 84.8524 -245.652 -26.367 -189.477 -144.885 -174.553 147.493 354.18 PRESSAVG: 43220000 -23.2804 -51.8294 -37.8801 -51.8294 51.0465 -28.1292 -37.8801 -28.1292 23.8635 GPRESSAVG: 43220000 -23.9546 -50.3431 -38.3781 -50.2195 51.7739 -27.3805 -38.8368 -27.1651 23.316 TIMING: 43220000 CPU: 18452.2, 0.00902159/step Wall: 18452.2, 0.00902159/step, 16.9907 hours remaining, 3726.070312 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: 43220000 1859.1672 10364.3398 6750.2585 83.5823 -67686.3142 -623.1008 0.0000 0.0000 21853.3478 -27398.7194 308.8207 -49252.0672 -27224.1847 308.7452 -59.3497 -30.2622 310620.9388 17.2099 17.0451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43220000 PRESSURE: 43220500 592.725 -229.46 181.355 -229.46 535.776 -427.046 181.355 -427.046 -139.809 GPRESSURE: 43220500 587.337 -203.591 287.158 -166.184 452.709 -600.859 142.925 -323.242 4.01565 PRESSAVG: 43220500 -40.1818 -73.6576 -12.7363 -73.6576 126.302 -65.4896 -12.7363 -65.4896 -11.5579 GPRESSAVG: 43220500 -40.3363 -72.3952 -13.4635 -74.8291 127.34 -65.3888 -12.6643 -64.0884 -12.7877 TIMING: 43220500 CPU: 18456.7, 0.00896035/step Wall: 18456.7, 0.00896035/step, 16.8741 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43220500 1856.8597 10366.5800 6823.9435 74.6157 -67738.1462 -575.9443 0.0000 0.0000 21955.0430 -27237.0487 310.2578 -49192.0917 -27062.0805 309.4532 329.5641 348.0205 310409.2285 24.8542 24.7388 PRESSURE: 43221000 127.979 -131.115 -409.828 -131.115 517.396 -33.7619 -409.828 -33.7619 -105.397 GPRESSURE: 43221000 242.859 -153.916 -522.483 -234.329 468.384 97.8305 -222.354 23.2475 -88.2605 PRESSAVG: 43221000 -28.2352 -51.1338 -33.4467 -51.1338 49.3683 -48.0492 -33.4467 -48.0492 11.6771 GPRESSAVG: 43221000 -27.7664 -53.8089 -32.8512 -51.8689 48.8849 -48.0382 -32.7529 -50.8956 12.0516 TIMING: 43221000 CPU: 18461.2, 0.00891618/step Wall: 18461.2, 0.00891618/step, 16.7897 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43221000 1829.1638 10222.1118 6860.4140 81.3894 -67960.4834 -524.0225 0.0000 0.0000 21818.9298 -27672.4970 308.3343 -49491.4268 -27499.7062 309.2715 179.9926 207.6607 309468.7313 10.9368 11.0567 LDB: ============= START OF LOAD BALANCING ============== 18465.8 LDB: ============== END OF LOAD BALANCING =============== 18465.8 LDB: =============== DONE WITH MIGRATION ================ 18465.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18466.1 LDB: Largest compute 137 load 0.039637 is 13.1% of average load 0.301454 LDB: Average compute 0.011346 is 3.8% of average load 0.301454 LDB: TIME 18466.1 LOAD: AVG 0.301454 MAX 0.320594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18466.1 LOAD: AVG 0.301454 MAX 0.320594 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18466.1 LOAD: AVG 0.301454 MAX 0.318907 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18466.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18466.2 PRESSURE: 43221500 -228.876 22.0385 -294.104 22.0385 285.179 3.9986 -294.104 3.9986 315.501 GPRESSURE: 43221500 -178.321 -191.585 -155.155 -78.0902 338.109 -154.768 -510.136 51.1243 297.649 PRESSAVG: 43221500 -81.3684 -24.4415 -33.0817 -24.4415 47.7289 -52.9507 -33.0817 -52.9507 -18.9107 GPRESSAVG: 43221500 -81.7614 -22.9788 -30.3883 -26.9357 48.461 -52.046 -35.2421 -53.7998 -18.5401 TIMING: 43221500 CPU: 18465.6, 0.00896273/step Wall: 18465.6, 0.00896273/step, 16.8761 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43221500 1891.7268 10348.6137 6810.3402 79.9356 -68068.4499 -563.1772 0.0000 0.0000 21772.1849 -27728.8259 307.6737 -49501.0108 -27570.9119 307.9093 123.9348 152.4789 309787.7555 -17.5167 -17.2802 PRESSURE: 43222000 288.283 -9.77584 -72.4653 -9.77584 1013.58 157.731 -72.4653 157.731 782.268 GPRESSURE: 43222000 334.758 28.6424 -183.546 115.563 1064.62 144.391 -260.792 232.615 747.292 PRESSAVG: 43222000 -13.2337 -8.21175 -49.7737 -8.21175 1.92572 -67.7927 -49.7737 -67.7927 19.0037 GPRESSAVG: 43222000 -11.7379 -8.31541 -50.0869 -5.61503 2.95705 -68.4655 -48.3398 -64.9171 18.7496 TIMING: 43222000 CPU: 18470.1, 0.00891101/step Wall: 18470.1, 0.00891101/step, 16.7775 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43222000 1910.9396 10350.2179 6854.6346 86.3480 -68193.3918 -474.1182 0.0000 0.0000 22023.5434 -27441.8266 311.2258 -49465.3700 -27266.1988 308.6740 694.7108 715.5565 309551.6068 2.5652 3.3229 PRESSURE: 43222500 -51.1188 -215.378 66.3719 -215.378 -425.063 291.211 66.3719 291.211 204.474 GPRESSURE: 43222500 -66.2952 -171.773 218.618 -146.471 -507.168 348.922 58.4791 275.747 362.205 PRESSAVG: 43222500 -42.0013 -75.2437 -51.2931 -75.2437 11.7812 -38.448 -51.2931 -38.448 2.18948 GPRESSAVG: 43222500 -42.8398 -73.801 -51.936 -73.756 12.4984 -39.2453 -53.7821 -38.873 1.09285 TIMING: 43222500 CPU: 18474.6, 0.00897464/step Wall: 18474.6, 0.00897464/step, 16.896 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43222500 1844.1490 10415.4347 6822.1182 80.0731 -67962.7250 -574.2401 0.0000 0.0000 21746.7241 -27628.4661 307.3139 -49375.1902 -27454.9832 309.4923 -90.5693 -70.4194 310730.6196 -9.3436 -9.7495 LDB: ============= START OF LOAD BALANCING ============== 18480.1 LDB: ============== END OF LOAD BALANCING =============== 18480.1 LDB: =============== DONE WITH MIGRATION ================ 18480.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18480.5 LDB: Largest compute 1508 load 0.037578 is 12.4% of average load 0.302137 LDB: Average compute 0.011386 is 3.8% of average load 0.302137 LDB: TIME 18480.5 LOAD: AVG 0.302137 MAX 0.332015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18480.5 LOAD: AVG 0.302137 MAX 0.332015 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18480.5 LOAD: AVG 0.302137 MAX 0.320192 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18480.5 LDB: =============== DONE WITH MIGRATION ================ 18480.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43223000 -83.5564 -163.609 -33.1723 -163.609 -324.522 -323.758 -33.1723 -323.758 -610.583 GPRESSURE: 43223000 -2.97531 -187.908 29.4145 -302.375 -281.169 -484.462 -170.117 -211.159 -670.838 PRESSAVG: 43223000 -7.00374 -28.6929 -15.0475 -28.6929 -33.924 -15.8299 -15.0475 -15.8299 6.20573 GPRESSAVG: 43223000 -6.15978 -26.2765 -14.2933 -26.6817 -33.2073 -15.4157 -14.9338 -13.3127 6.40026 TIMING: 43223000 CPU: 18479.1, 0.00899255/step Wall: 18479.1, 0.00899256/step, 16.9285 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43223000 1871.5925 10235.1830 6857.9722 72.6854 -67737.1490 -705.3497 0.0000 0.0000 21918.3838 -27486.6818 309.7397 -49405.0656 -27308.9928 309.3755 -339.5538 -318.3274 311051.1254 -11.5740 -10.9890 PRESSURE: 43223500 -88.5127 -398.825 317.309 -398.825 -46.4041 263.986 317.309 263.986 -427.049 GPRESSURE: 43223500 -34.437 -432.657 197.91 -363.429 7.30174 363.536 206.087 29.2284 -437.082 PRESSAVG: 43223500 -65.5675 -26.4751 -1.98958 -26.4751 65.5296 -5.65162 -1.98958 -5.65162 -4.36546 GPRESSAVG: 43223500 -66.784 -26.6738 -3.28944 -27.4502 65.7602 -6.1085 -3.0779 -7.02599 -3.62828 TIMING: 43223500 CPU: 18483.5, 0.00890676/step Wall: 18483.5, 0.00890676/step, 16.7657 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43223500 1910.6680 10440.8251 6884.4762 84.3151 -67988.5947 -613.8361 0.0000 0.0000 21938.6810 -27343.4655 310.0266 -49282.1464 -27168.1457 309.9479 -187.3218 -154.7391 310222.2635 -1.4678 -1.5507 PRESSURE: 43224000 -286.859 134.073 -62.5015 134.073 -602.698 -474.058 -62.5015 -474.058 -543.042 GPRESSURE: 43224000 -387.048 -31.9814 -65.1425 -78.33 -474.55 -474.247 -180.979 -648.598 -518.128 PRESSAVG: 43224000 8.14036 -16.1212 24.7501 -16.1212 26.7771 -53.9936 24.7501 -53.9936 -5.89068 GPRESSAVG: 43224000 9.22098 -17.8734 23.9677 -16.1638 26.9035 -54.0759 25.6442 -51.862 -6.67652 TIMING: 43224000 CPU: 18488, 0.00898663/step Wall: 18488, 0.00898663/step, 16.9148 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43224000 1918.9699 10246.0990 6883.6194 75.4762 -67496.8961 -951.5945 0.0000 0.0000 21926.8917 -27397.4344 309.8600 -49324.3260 -27233.3903 309.8420 -477.5333 -459.9085 309877.7563 9.6756 9.8160 PRESSURE: 43224500 -147.348 -248.324 -135.572 -248.324 520.497 -98.1519 -135.572 -98.1519 -16.0997 GPRESSURE: 43224500 10.2731 -333.744 -28.4485 -190.323 368.948 -18.1401 59.3869 75.7064 -20.6262 PRESSAVG: 43224500 9.42131 -87.7684 -4.20141 -87.7684 47.5942 20.0398 -4.20141 20.0398 4.17918 GPRESSAVG: 43224500 8.98056 -86.9167 -3.6205 -88.2966 47.0357 19.9307 -3.25801 19.8649 5.1035 TIMING: 43224500 CPU: 18492.5, 0.00901653/step Wall: 18492.5, 0.00901653/step, 16.9699 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43224500 1870.2624 10460.7495 6833.0112 80.6606 -67842.7568 -531.5235 0.0000 0.0000 21877.3535 -27252.2432 309.1599 -49129.5967 -27084.5072 310.5355 119.0164 119.5316 309542.8235 20.3982 20.3733 LDB: ============= START OF LOAD BALANCING ============== 18494.5 LDB: ============== END OF LOAD BALANCING =============== 18494.5 LDB: =============== DONE WITH MIGRATION ================ 18494.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18494.8 LDB: Largest compute 2965 load 0.037487 is 12.4% of average load 0.301908 LDB: Average compute 0.011386 is 3.8% of average load 0.301908 LDB: TIME 18494.8 LOAD: AVG 0.301908 MAX 0.324726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18494.9 LOAD: AVG 0.301908 MAX 0.324726 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18494.9 LOAD: AVG 0.301908 MAX 0.319947 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18494.9 LDB: =============== DONE WITH MIGRATION ================ 18494.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43225000 WRITING COORDINATES TO RESTART FILE AT STEP 43225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43225000 386.26 289.346 -382.6 289.346 53.3278 -82.6968 -382.6 -82.6968 -403.227 GPRESSURE: 43225000 423.845 265.731 -371.214 215.486 66.0328 -105.463 -159.361 193.709 -458.81 PRESSAVG: 43225000 -95.1219 -25.8018 -8.97903 -25.8018 16.5783 3.04678 -8.97903 3.04678 -19.4065 GPRESSAVG: 43225000 -94.8238 -27.6912 -8.88847 -24.9056 18.1219 3.76479 -8.61098 5.29073 -19.1816 TIMING: 43225000 CPU: 18497, 0.0089797/step Wall: 18497, 0.0089797/step, 16.8993 hours remaining, 3726.070312 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: 43225000 1861.2762 10449.3765 6855.4485 79.3368 -67788.1458 -655.0385 0.0000 0.0000 22062.6262 -27135.1202 311.7781 -49197.7464 -26960.4468 311.1429 12.1203 10.3559 310356.7968 -32.6500 -31.9611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43225000 PRESSURE: 43225500 473.002 -9.06837 95.3863 -9.06837 99.0589 -86.7869 95.3863 -86.7869 233.487 GPRESSURE: 43225500 478.766 93.9279 254.416 -30.4134 189.525 -36.5609 -121.499 -104.67 191.885 PRESSAVG: 43225500 -77.9366 -53.2531 7.12773 -53.2531 108.215 -25.5737 7.12773 -25.5737 3.06485 GPRESSAVG: 43225500 -77.0566 -52.4305 6.48899 -54.3948 107.975 -25.7788 8.36407 -25.5772 3.52605 TIMING: 43225500 CPU: 18501.5, 0.00900373/step Wall: 18501.5, 0.00900373/step, 16.9433 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43225500 1846.1646 10246.0286 6870.4895 80.7740 -67706.9189 -680.9459 0.0000 0.0000 22146.6500 -27197.7580 312.9655 -49344.4081 -27026.6672 311.1003 268.5160 286.7254 309499.8087 11.1144 11.4814 PRESSURE: 43226000 35.9813 -312.089 -229.275 -312.089 -395.245 -174.365 -229.275 -174.365 -107.039 GPRESSURE: 43226000 55.0278 -369.556 -281.696 -367.339 -313.435 -190.127 -232.626 -38.0008 -197.237 PRESSAVG: 43226000 -35.3277 -87.2763 -3.16274 -87.2763 60.5487 -29.3178 -3.16274 -29.3178 -6.10143 GPRESSAVG: 43226000 -34.8767 -87.7259 -2.48497 -87.1872 61.9294 -29.4884 -1.05812 -27.9007 -6.3049 TIMING: 43226000 CPU: 18506, 0.00897769/step Wall: 18506, 0.00897769/step, 16.893 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43226000 1913.5783 10426.6550 6868.1039 75.6809 -67692.0646 -539.6750 0.0000 0.0000 21917.3839 -27030.3378 309.7256 -48947.7216 -26867.3602 310.1778 -155.4342 -151.8812 311098.0629 6.3732 6.9160 LDB: ============= START OF LOAD BALANCING ============== 18508.8 LDB: ============== END OF LOAD BALANCING =============== 18508.8 LDB: =============== DONE WITH MIGRATION ================ 18508.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18509.2 LDB: Largest compute 2505 load 0.036331 is 12.0% of average load 0.302095 LDB: Average compute 0.011343 is 3.8% of average load 0.302095 LDB: TIME 18509.2 LOAD: AVG 0.302095 MAX 0.327831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18509.2 LOAD: AVG 0.302095 MAX 0.327831 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18509.2 LOAD: AVG 0.302095 MAX 0.319601 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18509.2 LDB: =============== DONE WITH MIGRATION ================ 18509.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43226500 545.28 12.5546 -404.55 12.5546 201.282 -101.339 -404.55 -101.339 249.829 GPRESSURE: 43226500 477.764 -133.409 -276.431 38.6619 230.371 -106.068 -485.656 -11.2649 401.995 PRESSAVG: 43226500 -41.6403 -49.6528 -9.05389 -49.6528 32.2908 7.64886 -9.05389 7.64886 23.7318 GPRESSAVG: 43226500 -41.3999 -48.2617 -8.18655 -47.9386 30.7441 7.59544 -11.3424 6.93423 25.1045 TIMING: 43226500 CPU: 18510.5, 0.0089308/step Wall: 18510.5, 0.00893081/step, 16.8036 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43226500 1839.3819 10550.9092 6948.4138 88.2253 -67666.9698 -774.1382 0.0000 0.0000 22025.9751 -26988.2027 311.2602 -49014.1778 -26820.7309 310.7957 332.1303 370.0434 310588.1120 4.7941 4.8162 PRESSURE: 43227000 -113.466 57.647 175.651 57.647 64.9458 -33.6733 175.651 -33.6733 319.691 GPRESSURE: 43227000 -121.218 -132.73 167.82 115.39 137.534 12.8442 251.408 159.797 272.338 PRESSAVG: 43227000 -36.6279 22.5976 -36.1015 22.5976 20.7554 34.8758 -36.1015 34.8758 10.3766 GPRESSAVG: 43227000 -36.1244 21.5929 -35.7981 22.4343 20.3316 37.2286 -36.2032 34.9297 10.2264 TIMING: 43227000 CPU: 18515, 0.00897705/step Wall: 18515, 0.00897704/step, 16.8893 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43227000 1899.7277 10365.2348 6917.1414 86.3123 -67666.5906 -795.0809 0.0000 0.0000 22059.0523 -27134.2031 311.7276 -49193.2554 -26958.3848 311.1221 90.3901 96.2180 310969.3570 -1.8320 -1.8555 PRESSURE: 43227500 -185.019 -351.664 -361.624 -351.664 -97.6086 -11.4594 -361.624 -11.4594 -245.409 GPRESSURE: 43227500 -40.695 -158.647 -313.544 -462.708 -157.515 94.915 -293.879 -30.1245 -321.911 PRESSAVG: 43227500 -43.8496 -59.0808 -62.3384 -59.0808 -4.30818 16.2801 -62.3384 16.2801 -20.0864 GPRESSAVG: 43227500 -43.4289 -58.0789 -63.2982 -58.1948 -3.08353 15.5555 -63.5129 15.9775 -20.4474 TIMING: 43227500 CPU: 18519.4, 0.00892674/step Wall: 18519.4, 0.00892674/step, 16.7934 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43227500 1874.8222 10326.3872 6857.4768 84.2205 -67741.5246 -623.5217 0.0000 0.0000 22129.8913 -27092.2484 312.7287 -49222.1396 -26916.4026 310.8580 -176.0123 -173.3738 310682.1754 -22.7481 -22.3199 LDB: ============= START OF LOAD BALANCING ============== 18523.2 LDB: ============== END OF LOAD BALANCING =============== 18523.2 LDB: =============== DONE WITH MIGRATION ================ 18523.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18523.5 LDB: Largest compute 280 load 0.038591 is 12.8% of average load 0.301747 LDB: Average compute 0.011352 is 3.8% of average load 0.301747 LDB: TIME 18523.5 LOAD: AVG 0.301747 MAX 0.322131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18523.6 LOAD: AVG 0.301747 MAX 0.322131 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18523.6 LOAD: AVG 0.301747 MAX 0.319171 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18523.6 LDB: =============== DONE WITH MIGRATION ================ 18523.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43228000 -40.1558 -184.395 65.0347 -184.395 697.929 -449.935 65.0347 -449.935 221.873 GPRESSURE: 43228000 -138.751 -462.896 -14.0091 -175.096 831.342 -523.124 -38.0289 -322.92 269.055 PRESSAVG: 43228000 17.9065 3.77353 31.577 3.77353 15.6002 -55.795 31.577 -55.795 27.2061 GPRESSAVG: 43228000 16.6704 3.21305 30.3102 4.5845 17.4939 -56.7057 31.0006 -56.0979 27.8444 TIMING: 43228000 CPU: 18523.9, 0.00901111/step Wall: 18523.9, 0.00901111/step, 16.9509 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43228000 1881.5480 10274.2508 6907.6997 85.8440 -67683.2504 -698.5479 0.0000 0.0000 21803.9615 -27428.4942 308.1228 -49232.4557 -27254.6851 310.3912 293.2155 320.5486 309573.9145 20.2376 20.6696 PRESSURE: 43228500 224.211 12.7459 -115.615 12.7459 251.015 -548.194 -115.615 -548.194 112.702 GPRESSURE: 43228500 248.459 -2.51159 -214.276 -50.8324 271.989 -508.108 -48.0467 -393.114 167.259 PRESSAVG: 43228500 -3.18448 -20.1466 45.0972 -20.1466 35.6444 18.9549 45.0972 18.9549 -14.0411 GPRESSAVG: 43228500 -3.5697 -17.8695 44.823 -19.8473 36.1661 20.2124 45.8755 18.4987 -16.2457 TIMING: 43228500 CPU: 18528.5, 0.00904309/step Wall: 18528.5, 0.00904309/step, 17.0098 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43228500 1878.6389 10332.3522 6890.3130 91.4450 -68014.2774 -532.8646 0.0000 0.0000 22034.7495 -27319.6434 311.3842 -49354.3929 -27142.9801 309.9732 195.9759 229.2355 308899.9690 6.1396 5.4502 PRESSURE: 43229000 9.14422 673.049 -157.744 673.049 -80.9798 282.983 -157.744 282.983 594.998 GPRESSURE: 43229000 44.1291 432.016 -273.588 343.763 -63.4952 224.273 -31.2122 187.648 532.892 PRESSAVG: 43229000 16.1565 37.5595 29.3172 37.5595 -78.1323 -52.4614 29.3172 -52.4614 27.9857 GPRESSAVG: 43229000 15.9915 37.3706 28.757 37.9611 -78.98 -53.1346 29.887 -51.9958 27.2885 TIMING: 43229000 CPU: 18532.9, 0.00897101/step Wall: 18532.9, 0.00897101/step, 16.873 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43229000 1893.1493 10412.6861 6851.1795 76.1184 -67625.6519 -665.1421 0.0000 0.0000 21997.5513 -27060.1094 310.8585 -49057.6607 -26896.7927 310.3249 174.3876 171.1753 311065.3364 -11.3300 -11.9000 LDB: ============= START OF LOAD BALANCING ============== 18537.6 LDB: ============== END OF LOAD BALANCING =============== 18537.6 LDB: =============== DONE WITH MIGRATION ================ 18537.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18538 LDB: Largest compute 100 load 0.037091 is 12.3% of average load 0.300493 LDB: Average compute 0.011371 is 3.8% of average load 0.300493 LDB: TIME 18538 LOAD: AVG 0.300493 MAX 0.326005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18538 LOAD: AVG 0.300493 MAX 0.326005 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18538 LOAD: AVG 0.300493 MAX 0.318451 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18538 LDB: =============== DONE WITH MIGRATION ================ 18538 Info: useSync: 1 useProxySync: 0 PRESSURE: 43229500 -166.713 -492.234 309.718 -492.234 559.774 -192.201 309.718 -192.201 -464.936 GPRESSURE: 43229500 -6.79621 -318.321 456.738 -442.425 475.552 24.1977 -32.4083 -140.309 -474.921 PRESSAVG: 43229500 22.7698 30.3798 -0.979256 30.3798 -58.7766 -2.1208 -0.979256 -2.1208 4.74687 GPRESSAVG: 43229500 20.0375 31.9011 1.97043 29.286 -58.5826 -0.858714 -0.699132 -1.73799 4.97991 TIMING: 43229500 CPU: 18537.5, 0.00905927/step Wall: 18537.5, 0.00905927/step, 17.0377 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43229500 1880.2580 10194.7232 6865.1783 86.6237 -67695.8759 -537.5516 0.0000 0.0000 21953.3044 -27253.3399 310.2332 -49206.6442 -27072.2229 310.1727 -23.9584 -2.0552 311547.2896 -10.4199 -11.1884 WRITING COORDINATES TO DCD FILE AT STEP 43230000 WRITING COORDINATES TO RESTART FILE AT STEP 43230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43230000 -230.099 -264.414 371.22 -264.414 223.575 284.57 371.22 284.57 156.621 GPRESSURE: 43230000 -98.3842 -245.603 241.382 -304.938 187.553 195.449 309.31 282.275 110.523 PRESSAVG: 43230000 -53.5194 -56.8306 -1.79629 -56.8306 36.7401 -11.0681 -1.79629 -11.0681 10.1561 GPRESSAVG: 43230000 -54.2099 -54.7418 -2.60537 -58.0066 35.9192 -10.7579 -2.48925 -10.9922 11.1778 TIMING: 43230000 CPU: 18542, 0.0090382/step Wall: 18542, 0.0090382/step, 16.9968 hours remaining, 3726.070312 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: 43230000 1872.2856 10350.8995 6882.1451 77.2113 -67610.4828 -642.5240 0.0000 0.0000 21998.5409 -27071.9245 310.8725 -49070.4653 -26907.1301 309.7184 50.0322 66.5639 311477.5433 -2.2078 -2.3710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43230000 PRESSURE: 43230500 -448.601 259.888 280.349 259.888 -141.307 -551.87 280.349 -551.87 405.758 GPRESSURE: 43230500 -425.752 204.38 109.184 229.35 -176.99 -517.548 275.084 -547.95 422.854 PRESSAVG: 43230500 78.6221 21.0191 45.0948 21.0191 -44.0249 -10.9683 45.0948 -10.9683 20.9134 GPRESSAVG: 43230500 79.0668 19.7863 45.4855 21.384 -40.7364 -11.5457 44.4834 -9.45952 20.5435 TIMING: 43230500 CPU: 18546.5, 0.00897854/step Wall: 18546.5, 0.00897854/step, 16.8834 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43230500 1842.5186 10248.4037 6867.1026 89.2275 -67411.9093 -793.5663 0.0000 0.0000 22031.7737 -27126.4495 311.3421 -49158.2232 -26957.6478 310.4688 -61.3831 -59.9623 311412.9277 18.5035 19.6246 LDB: ============= START OF LOAD BALANCING ============== 18552 LDB: ============== END OF LOAD BALANCING =============== 18552 LDB: =============== DONE WITH MIGRATION ================ 18552 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18552.4 LDB: Largest compute 137 load 0.036330 is 12.1% of average load 0.300915 LDB: Average compute 0.011358 is 3.8% of average load 0.300915 LDB: TIME 18552.4 LOAD: AVG 0.300915 MAX 0.327782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18552.4 LOAD: AVG 0.300915 MAX 0.327782 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18552.4 LOAD: AVG 0.300915 MAX 0.318399 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18552.4 LDB: =============== DONE WITH MIGRATION ================ 18552.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43231000 -534.966 -372.114 -165.529 -372.114 -244.218 157.833 -165.529 157.833 631.149 GPRESSURE: 43231000 -232.581 -245.621 -199.514 -281.366 -428.75 -66.5601 -227.24 262.66 557.996 PRESSAVG: 43231000 -4.32273 -11.464 43.9195 -11.464 6.38194 42.2546 43.9195 42.2546 -7.57162 GPRESSAVG: 43231000 -2.14057 -11.0211 43.4347 -14.063 4.16864 40.9937 44.0709 40.9318 -6.2135 TIMING: 43231000 CPU: 18551, 0.00897696/step Wall: 18551, 0.00897696/step, 16.8792 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43231000 1921.2829 10344.8774 6815.3414 79.7819 -67267.6590 -717.7217 0.0000 0.0000 21926.9861 -26897.1110 309.8613 -48824.0972 -26727.8018 311.2148 -49.3449 -34.4452 310975.8853 -1.8375 -1.3951 PRESSURE: 43231500 -202.424 253.911 522.7 253.911 616.027 -27.8847 522.7 -27.8847 -20.3366 GPRESSURE: 43231500 -201.536 371.922 617.64 110.246 553.772 -68.5249 468.815 59.0186 74.0162 PRESSAVG: 43231500 -14.0942 5.39743 28.9623 5.39743 23.3084 -29.3315 28.9623 -29.3315 -28.6756 GPRESSAVG: 43231500 -15.4006 2.3166 28.8309 6.5644 23.5825 -28.994 28.8771 -26.8234 -27.9592 TIMING: 43231500 CPU: 18555.4, 0.0089508/step Wall: 18555.4, 0.0089508/step, 16.8287 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43231500 1852.2611 10338.1177 6824.7785 83.2619 -67617.5553 -604.4549 0.0000 0.0000 21780.6949 -27342.8960 307.7940 -49123.5909 -27169.0840 310.4656 131.0886 142.0839 310620.9029 -6.4871 -6.5924 PRESSURE: 43232000 -464.601 -229.915 -329.011 -229.915 -13.4661 183.931 -329.011 183.931 491.794 GPRESSURE: 43232000 -544.193 -313.495 -375.619 -184.85 190.751 148.9 -353.759 149.677 405.978 PRESSAVG: 43232000 -37.6398 -32.5794 -12.588 -32.5794 16.4459 18.9016 -12.588 18.9016 3.32636 GPRESSAVG: 43232000 -39.9034 -31.979 -14.1112 -33.7215 14.8282 19.2304 -14.5174 20.3849 4.82255 TIMING: 43232000 CPU: 18559.9, 0.00892542/step Wall: 18559.9, 0.00892542/step, 16.7798 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43232000 1825.0243 10316.1453 6840.9273 75.5165 -67443.2660 -765.0114 0.0000 0.0000 21992.8593 -27157.8045 310.7922 -49150.6639 -26977.3106 310.2297 4.5755 17.5122 311018.6955 -5.9558 -6.7509 PRESSURE: 43232500 -492.791 -348.353 185.86 -348.353 -206.621 -195.082 185.86 -195.082 101.547 GPRESSURE: 43232500 -413.825 -359.543 114.838 -160.759 -71.7565 -89.0522 0.198319 -62.8408 -40.9088 PRESSAVG: 43232500 -5.56312 13.2033 4.89881 13.2033 10.2738 -31.4046 4.89881 -31.4046 -7.68323 GPRESSAVG: 43232500 -3.6053 11.6813 7.50135 16.0929 11.514 -29.0674 4.25587 -32.9674 -9.00865 TIMING: 43232500 CPU: 18564.4, 0.00900837/step Wall: 18564.4, 0.00900837/step, 16.9345 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43232500 1867.5402 10271.9845 6819.5915 90.0692 -67495.1560 -700.1250 0.0000 0.0000 22112.6131 -27033.4826 312.4845 -49146.0957 -26860.9338 309.9191 -199.2884 -175.4968 311418.7578 -0.9908 -0.3667 LDB: ============= START OF LOAD BALANCING ============== 18566.4 LDB: ============== END OF LOAD BALANCING =============== 18566.4 LDB: =============== DONE WITH MIGRATION ================ 18566.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18566.7 LDB: Largest compute 137 load 0.036898 is 12.3% of average load 0.299572 LDB: Average compute 0.011322 is 3.8% of average load 0.299572 LDB: TIME 18566.7 LOAD: AVG 0.299572 MAX 0.32709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18566.7 LOAD: AVG 0.299572 MAX 0.32709 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18566.7 LOAD: AVG 0.299572 MAX 0.317404 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18566.7 LDB: =============== DONE WITH MIGRATION ================ 18566.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43233000 -37.5343 -147.405 -231.199 -147.405 -149.447 -57.2567 -231.199 -57.2567 -683.099 GPRESSURE: 43233000 106.98 -49.0392 -322.069 38.9264 -102.886 16.9929 -134.636 -213.551 -728.086 PRESSAVG: 43233000 -61.3654 12.5555 -23.4195 12.5555 20.7772 27.7789 -23.4195 27.7789 -22.6615 GPRESSAVG: 43233000 -61.7598 12.2702 -23.6264 13.8943 21.7037 25.257 -23.6932 29.209 -24.3286 TIMING: 43233000 CPU: 18568.9, 0.00896244/step Wall: 18568.9, 0.00896244/step, 16.8469 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43233000 1851.3107 10346.9759 6766.6809 79.3580 -67519.1063 -758.8200 0.0000 0.0000 21900.0835 -27333.5173 309.4811 -49233.6008 -27163.9662 310.1126 -290.0271 -241.3307 310778.7950 -21.0832 -21.4615 PRESSURE: 43233500 399.6 -79.6131 -17.6608 -79.6131 362.525 -193.83 -17.6608 -193.83 -115.911 GPRESSURE: 43233500 414.531 -97.0496 -27.1314 90.0518 404.192 -71.5787 -147.785 -307.185 -83.6053 PRESSAVG: 43233500 -33.9454 -6.38699 18.7604 -6.38699 35.549 38.5788 18.7604 38.5788 -23.8657 GPRESSAVG: 43233500 -33.2741 -4.56026 19.3586 -6.32028 36.3472 39.9659 17.7794 37.9571 -24.6533 TIMING: 43233500 CPU: 18573.4, 0.00896714/step Wall: 18573.4, 0.00896714/step, 16.8545 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43233500 1831.8672 10485.2006 6852.7358 77.5653 -67443.4057 -787.3794 0.0000 0.0000 22035.7086 -26947.7076 311.3977 -48983.4161 -26771.0736 310.3754 215.4048 245.0393 310115.8072 -7.4207 -7.1934 PRESSURE: 43234000 54.0751 432.798 330.358 432.798 667.561 -59.5001 330.358 -59.5001 -189.547 GPRESSURE: 43234000 77.7856 528.774 304.057 414.609 640.614 -108.592 390.468 -137.855 -224.029 PRESSAVG: 43234000 -85.2887 17.2888 53.6244 17.2888 78.8433 29.9239 53.6244 29.9239 -8.54931 GPRESSAVG: 43234000 -85.5616 16.078 53.6993 17.1139 77.9205 28.7662 52.7857 30.4739 -8.20542 TIMING: 43234000 CPU: 18577.9, 0.00900855/step Wall: 18577.9, 0.00900855/step, 16.9311 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43234000 1836.5436 10463.2801 6788.0122 84.8183 -67660.6325 -586.9150 0.0000 0.0000 22096.0292 -26978.8640 312.2501 -49074.8932 -26805.2393 310.4207 177.3630 164.7904 310926.3018 -4.9983 -5.2822 LDB: ============= START OF LOAD BALANCING ============== 18580.7 LDB: ============== END OF LOAD BALANCING =============== 18580.7 LDB: =============== DONE WITH MIGRATION ================ 18580.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18581.1 LDB: Largest compute 2548 load 0.037592 is 12.5% of average load 0.301641 LDB: Average compute 0.011357 is 3.8% of average load 0.301641 LDB: TIME 18581.1 LOAD: AVG 0.301641 MAX 0.329722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18581.1 LOAD: AVG 0.301641 MAX 0.329722 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18581.1 LOAD: AVG 0.301641 MAX 0.319366 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18581.1 LDB: =============== DONE WITH MIGRATION ================ 18581.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43234500 -79.127 17.1173 -1.04887 17.1173 -56.7341 -317.573 -1.04887 -317.573 56.1112 GPRESSURE: 43234500 -2.39789 82.2054 58.6794 20.9329 20.1641 -491.504 -74.4045 -293.92 -23.2403 PRESSAVG: 43234500 42.6943 25.4487 70.5394 25.4487 46.0193 -2.1734 70.5394 -2.1734 -3.66401 GPRESSAVG: 43234500 44.5775 25.982 69.5392 27.497 46.3986 -3.70043 70.1252 -3.61372 -3.21451 TIMING: 43234500 CPU: 18582.4, 0.00901478/step Wall: 18582.4, 0.00901478/step, 16.9415 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43234500 1884.1935 10493.3462 6889.9076 83.1087 -67361.8121 -827.8789 0.0000 0.0000 21898.8134 -26940.3217 309.4632 -48839.1351 -26773.9087 311.6195 -26.5833 -1.8247 310649.7854 28.3499 29.2539 WRITING COORDINATES TO DCD FILE AT STEP 43235000 WRITING COORDINATES TO RESTART FILE AT STEP 43235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43235000 144.286 249.238 119.301 249.238 648.826 93.6291 119.301 93.6291 -58.1236 GPRESSURE: 43235000 245.666 241.024 -13.3641 184.495 710.54 5.99391 338.235 44.9873 -134.444 PRESSAVG: 43235000 -50.2792 -3.20258 10.0656 -3.20258 89.1746 -23.0951 10.0656 -23.0951 -32.5867 GPRESSAVG: 43235000 -51.8108 -3.60963 10.6812 -3.04933 88.4748 -21.407 9.60903 -23.1285 -33.3236 TIMING: 43235000 CPU: 18586.9, 0.00895724/step Wall: 18586.9, 0.00895724/step, 16.8321 hours remaining, 3726.070312 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: 43235000 1880.0227 10438.8029 6871.4669 73.9197 -67522.1247 -668.7853 0.0000 0.0000 22057.4708 -26869.2271 311.7053 -48926.6979 -26701.1641 311.2413 244.9963 273.9207 310762.0061 2.1029 1.1135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43235000 PRESSURE: 43235500 -573.263 -32.518 -11.67 -32.518 -392.936 196.831 -11.67 196.831 429.286 GPRESSURE: 43235500 -542.758 260.579 70.7537 -119.825 -414.681 211.77 -13.6013 166.659 408.599 PRESSAVG: 43235500 -14.0145 -25.409 29.2439 -25.409 -53.0395 42.4131 29.2439 42.4131 3.07817 GPRESSAVG: 43235500 -16.9578 -24.4384 29.1169 -26.3108 -51.6153 40.4292 29.0469 43.9595 2.38553 TIMING: 43235500 CPU: 18591.3, 0.00891892/step Wall: 18591.3, 0.00891892/step, 16.7589 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43235500 1878.9109 10272.8292 6877.6858 97.3083 -67446.4169 -657.4095 0.0000 0.0000 21864.7098 -27112.3824 308.9813 -48977.0922 -26943.7879 311.6475 -178.9710 -182.9467 312579.0016 -21.3253 -22.0625 LDB: ============= START OF LOAD BALANCING ============== 18595.1 LDB: ============== END OF LOAD BALANCING =============== 18595.1 LDB: =============== DONE WITH MIGRATION ================ 18595.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18595.4 LDB: Largest compute 2957 load 0.037967 is 12.7% of average load 0.299951 LDB: Average compute 0.011307 is 3.8% of average load 0.299951 LDB: TIME 18595.4 LOAD: AVG 0.299951 MAX 0.330645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18595.4 LOAD: AVG 0.299951 MAX 0.330645 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18595.4 LOAD: AVG 0.299951 MAX 0.317476 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18595.5 LDB: =============== DONE WITH MIGRATION ================ 18595.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43236000 -159.098 237.19 186.068 237.19 640.332 492.802 186.068 492.802 283.323 GPRESSURE: 43236000 5.40762 304.775 207.104 -3.95914 603.348 473.178 103.877 358.862 170.853 PRESSAVG: 43236000 -19.1464 -54.1805 15.2084 -54.1805 21.6469 53.6431 15.2084 53.6431 12.7691 GPRESSAVG: 43236000 -21.7161 -50.9982 14.4891 -54.0159 21.995 55.021 17.6518 50.8714 11.6284 TIMING: 43236000 CPU: 18595.8, 0.0090138/step Wall: 18595.8, 0.0090138/step, 16.9359 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43236000 1928.1453 10337.5043 6900.4421 71.3021 -67901.8159 -546.5109 0.0000 0.0000 22210.6317 -27000.3013 313.8697 -49210.9330 -26833.8852 310.9753 254.8525 259.8698 311394.4375 5.0899 3.9691 PRESSURE: 43236500 -32.4797 31.9682 -174.612 31.9682 -604.765 304.166 -174.612 304.166 -696.484 GPRESSURE: 43236500 -80.2472 -218.539 -170.254 -89.5347 -477.321 135.672 -95.0175 258.011 -638.874 PRESSAVG: 43236500 22.1468 -5.84814 4.44972 -5.84814 34.7424 109.429 4.44972 109.429 -9.41368 GPRESSAVG: 43236500 22.2479 -5.75096 2.8755 -7.67233 32.5224 108.508 5.63254 110.221 -8.30543 TIMING: 43236500 CPU: 18600.3, 0.00894458/step Wall: 18600.3, 0.00894458/step, 16.8046 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43236500 1839.3511 10303.6966 6859.4914 78.3843 -67664.2649 -737.4292 0.0000 0.0000 22069.9410 -27250.8297 311.8815 -49320.7707 -27083.2705 311.2766 -444.5761 -398.8140 311059.4107 15.8252 15.4883 PRESSURE: 43237000 145.613 129.655 -171.881 129.655 615.946 92.2076 -171.881 92.2076 578.079 GPRESSURE: 43237000 215.171 171.137 -87.6587 103.589 652.627 91.5113 -374.168 23.039 536.223 PRESSAVG: 43237000 3.59591 21.269 17.654 21.269 25.9719 67.4644 17.654 67.4644 -41.7488 GPRESSAVG: 43237000 4.95595 20.854 17.5309 22.1693 26.5402 69.1393 15.5757 65.8138 -44.0233 TIMING: 43237000 CPU: 18604.8, 0.00902037/step Wall: 18604.8, 0.00902037/step, 16.9458 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43237000 1833.9347 10199.5595 6889.2241 86.2890 -67811.8370 -391.0680 0.0000 0.0000 22033.2100 -27160.6877 311.3624 -49193.8976 -26983.5345 310.0126 446.5459 468.0071 310890.5885 -4.0603 -4.1757 LDB: ============= START OF LOAD BALANCING ============== 18609.5 LDB: ============== END OF LOAD BALANCING =============== 18609.5 LDB: =============== DONE WITH MIGRATION ================ 18609.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18609.8 LDB: Largest compute 139 load 0.038276 is 12.6% of average load 0.302774 LDB: Average compute 0.011414 is 3.8% of average load 0.302774 LDB: TIME 18609.8 LOAD: AVG 0.302774 MAX 0.339683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18609.8 LOAD: AVG 0.302774 MAX 0.339683 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18609.8 LOAD: AVG 0.302774 MAX 0.320808 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18609.8 LDB: =============== DONE WITH MIGRATION ================ 18609.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43237500 392.769 229.474 -79.4503 229.474 132.369 -358.574 -79.4503 -358.574 -45.9721 GPRESSURE: 43237500 390.1 164.419 1.44408 270.767 239.037 -381.907 -154.553 -247.696 -91.8486 PRESSAVG: 43237500 17.5236 80.0266 23.0852 80.0266 -25.0337 66.2314 23.0852 66.2314 -7.01934 GPRESSAVG: 43237500 16.6402 81.0863 23.2018 79.2515 -25.5837 66.4187 22.1885 67.3176 -7.08142 TIMING: 43237500 CPU: 18609.4, 0.00906222/step Wall: 18609.4, 0.00906222/step, 17.0231 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43237500 1891.9597 10278.5503 6805.4488 77.6835 -67613.9064 -730.8950 0.0000 0.0000 21899.2839 -27391.8752 309.4698 -49291.1591 -27220.4904 310.4657 159.7221 179.0961 311598.0078 -4.8431 -5.3416 PRESSURE: 43238000 -14.5121 -10.8454 312.716 -10.8454 789.608 -65.1687 312.716 -65.1687 -87.0675 GPRESSURE: 43238000 193.714 -65.2026 264.994 75.4176 734.778 -90.8466 360.85 27.1179 -144.88 PRESSAVG: 43238000 38.5687 25.7964 56.9802 25.7964 38.3517 -12.1951 56.9802 -12.1951 -15.3589 GPRESSAVG: 43238000 38.5947 27.8593 55.77 26.6166 39.6115 -12.6581 55.9809 -12.7552 -15.7422 TIMING: 43238000 CPU: 18613.9, 0.00904541/step Wall: 18613.9, 0.00904542/step, 16.9903 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43238000 1880.2347 10253.0961 6843.5640 67.5668 -67814.9543 -651.8558 0.0000 0.0000 21922.6559 -27499.6928 309.8001 -49422.3487 -27328.2645 309.5300 229.3428 261.2041 309640.4912 20.5205 20.8214 PRESSURE: 43238500 551.772 -97.2251 -133.839 -97.2251 307.515 409.498 -133.839 409.498 -705.862 GPRESSURE: 43238500 595.184 75.2631 -362.478 -73.1861 373.278 368.846 -67.0633 548.998 -752.287 PRESSAVG: 43238500 30.428 40.5196 -13.9914 40.5196 -61.9183 -14.8439 -13.9914 -14.8439 4.27523 GPRESSAVG: 43238500 30.1502 41.5163 -14.0923 41.1754 -61.9424 -15.2754 -16.1954 -14.916 3.90333 TIMING: 43238500 CPU: 18618.4, 0.00909658/step Wall: 18618.4, 0.00909658/step, 17.0851 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43238500 1855.9250 10314.9273 6875.0867 98.4829 -67765.9835 -791.5847 0.0000 0.0000 21961.1462 -27452.0001 310.3440 -49413.1462 -27275.6409 308.8709 51.1419 72.0584 309101.4052 -9.0717 -9.2963 LDB: ============= START OF LOAD BALANCING ============== 18624 LDB: ============== END OF LOAD BALANCING =============== 18624 LDB: =============== DONE WITH MIGRATION ================ 18624 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18624.3 LDB: Largest compute 2605 load 0.040238 is 13.4% of average load 0.300965 LDB: Average compute 0.011349 is 3.8% of average load 0.300965 LDB: TIME 18624.3 LOAD: AVG 0.300965 MAX 0.327168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18624.3 LOAD: AVG 0.300965 MAX 0.327168 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18624.3 LOAD: AVG 0.300965 MAX 0.318858 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18624.3 LDB: =============== DONE WITH MIGRATION ================ 18624.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43239000 96.3536 203.869 -110.205 203.869 583.505 107.131 -110.205 107.131 -90.3915 GPRESSURE: 43239000 229.484 166.378 60.2434 124.091 538.383 95.2699 -338.461 70.8012 -115.089 PRESSAVG: 43239000 33.3525 51.7218 -3.47397 51.7218 -20.6969 -75.4759 -3.47397 -75.4759 -5.3446 GPRESSAVG: 43239000 33.6941 50.2804 -3.32983 51.0242 -22.4237 -76.7709 -3.03864 -76.2279 -3.41748 TIMING: 43239000 CPU: 18622.9, 0.00900149/step Wall: 18622.9, 0.00900149/step, 16.9053 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43239000 1860.8423 10250.3032 6843.9643 79.5932 -67504.7573 -720.3601 0.0000 0.0000 21910.1972 -27280.2171 309.6241 -49190.4142 -27101.2140 309.5267 196.4889 217.5927 310165.8050 2.4370 2.6176 PRESSURE: 43239500 -48.4361 242.905 539.547 242.905 177.006 154.984 539.547 154.984 -240.972 GPRESSURE: 43239500 -202.325 162.686 495.332 234.254 234.417 120.656 526.907 -129.697 -106.293 PRESSAVG: 43239500 -57.023 -36.7414 -37.5795 -36.7414 48.1544 -57.7504 -37.5795 -57.7504 13.0409 GPRESSAVG: 43239500 -58.0133 -39.2786 -35.3178 -35.089 47.0566 -58.4442 -36.1965 -56.4459 15.0181 TIMING: 43239500 CPU: 18627.4, 0.00894839/step Wall: 18627.4, 0.00894839/step, 16.8043 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43239500 1823.4670 10388.4045 6870.2836 76.3596 -67443.7170 -947.5840 0.0000 0.0000 22041.2688 -27191.5175 311.4763 -49232.7863 -27016.6224 310.1240 -37.4671 -24.7338 311261.9367 1.3908 1.3538 WRITING COORDINATES TO DCD FILE AT STEP 43240000 WRITING COORDINATES TO RESTART FILE AT STEP 43240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43240000 84.3863 -309.097 58.0743 -309.097 -197.573 20.5427 58.0743 20.5427 -12.8473 GPRESSURE: 43240000 129.113 -212.61 117.155 -175.661 -156.831 -0.459268 52.2273 151.194 -31.0681 PRESSAVG: 43240000 17.4141 17.7672 -18.2297 17.7672 -14.6203 22.3174 -18.2297 22.3174 29.7129 GPRESSAVG: 43240000 17.1343 19.5294 -17.9683 16.8162 -14.1629 21.8757 -17.5522 23.277 28.4414 TIMING: 43240000 CPU: 18631.9, 0.00892661/step Wall: 18631.9, 0.00892661/step, 16.7622 hours remaining, 3726.070312 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: 43240000 1897.2353 10531.8287 6879.2640 67.7604 -67606.2621 -625.2554 0.0000 0.0000 21838.8064 -27016.6227 308.6152 -48855.4291 -26845.6728 311.6979 -42.0113 -19.5951 312584.2881 10.8356 10.4710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43240000 PRESSURE: 43240500 -441.34 90.1356 244.196 90.1356 -310.912 -118.655 244.196 -118.655 -261.923 GPRESSURE: 43240500 -562.179 -74.6887 151.027 50.76 -146.945 -220.884 279.537 -66.0902 -293.127 PRESSAVG: 43240500 8.03502 38.6214 37.4989 38.6214 34.5518 -14.1038 37.4989 -14.1038 -17.3638 GPRESSAVG: 43240500 7.21394 38.3335 38.7095 38.5518 32.72 -14.9332 36.8203 -14.4361 -17.1358 TIMING: 43240500 CPU: 18636.4, 0.00903086/step Wall: 18636.4, 0.00903086/step, 16.9567 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43240500 1932.9344 10336.7185 6797.4275 71.4624 -67605.4907 -767.3737 0.0000 0.0000 22113.8903 -27120.4313 312.5025 -49234.3216 -26944.0360 311.2090 -338.0583 -334.0838 311606.1650 8.4077 7.5994 LDB: ============= START OF LOAD BALANCING ============== 18638.3 LDB: ============== END OF LOAD BALANCING =============== 18638.3 LDB: =============== DONE WITH MIGRATION ================ 18638.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18638.7 LDB: Largest compute 2600 load 0.037503 is 12.5% of average load 0.300479 LDB: Average compute 0.011359 is 3.8% of average load 0.300479 LDB: TIME 18638.7 LOAD: AVG 0.300479 MAX 0.3204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18638.7 LOAD: AVG 0.300479 MAX 0.3204 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18638.7 LOAD: AVG 0.300479 MAX 0.318505 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18638.7 LDB: =============== DONE WITH MIGRATION ================ 18638.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43241000 213.268 -324.664 -174.84 -324.664 384.609 327.062 -174.84 327.062 504.726 GPRESSURE: 43241000 463.275 -444.726 -89.6156 -326.292 347.707 152.401 -110.471 266.704 299.612 PRESSAVG: 43241000 -64.5728 8.08957 -47.448 8.08957 55.3223 26.5764 -47.448 26.5764 -15.3322 GPRESSAVG: 43241000 -63.9158 8.8686 -49.4753 6.70557 52.0312 26.4751 -45.5709 23.3493 -13.8469 TIMING: 43241000 CPU: 18640.9, 0.00896587/step Wall: 18640.9, 0.00896587/step, 16.8334 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43241000 1932.1074 10377.7272 6856.2217 84.5005 -67955.8906 -496.0907 0.0000 0.0000 22248.7182 -26952.7064 314.4079 -49201.4245 -26779.2216 311.6128 367.5342 370.1980 310604.7735 -8.1942 -8.5772 PRESSURE: 43241500 -259.903 -387.138 29.6283 -387.138 368.295 -258.674 29.6283 -258.674 312.434 GPRESSURE: 43241500 -99.6487 -203.199 160.054 -377.105 234.084 -246.972 36.337 -525.547 315.167 PRESSAVG: 43241500 -76.6713 49.4322 27.6803 49.4322 68.8963 -47.6657 27.6803 -47.6657 -9.49826 GPRESSAVG: 43241500 -77.3221 50.6384 29.0687 50.7654 67.6171 -47.3543 27.5384 -47.6954 -9.65364 TIMING: 43241500 CPU: 18645.3, 0.00891371/step Wall: 18645.3, 0.00891371/step, 16.7342 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43241500 1854.6106 10450.5325 6826.1814 83.7038 -67443.0486 -744.4027 0.0000 0.0000 22021.1089 -26951.3142 311.1914 -48972.4231 -26778.3791 311.9209 140.2752 149.8674 311028.5445 -5.7578 -6.4529 PRESSURE: 43242000 -168.269 159.3 -69.6631 159.3 289.731 12.2462 -69.6631 12.2462 -923.143 GPRESSURE: 43242000 -100.17 266.377 -78.7409 318.426 287.837 -19.2246 -52.6351 58.2193 -880.17 PRESSAVG: 43242000 -20.6785 -31.8295 -12.5277 -31.8295 44.3091 45.5031 -12.5277 45.5031 -9.57547 GPRESSAVG: 43242000 -21.1378 -30.5654 -13.1779 -32.9723 42.9428 45.3923 -12.1731 43.9489 -10.0803 TIMING: 43242000 CPU: 18649.8, 0.00889884/step Wall: 18649.8, 0.00889884/step, 16.7051 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43242000 1862.1195 10380.6122 6916.4093 73.7982 -67801.8554 -740.8547 0.0000 0.0000 21930.5651 -27379.2057 309.9119 -49309.7708 -27192.3475 310.9245 -267.2271 -230.8342 311491.2565 4.6851 3.9082 LDB: ============= START OF LOAD BALANCING ============== 18652.6 LDB: ============== END OF LOAD BALANCING =============== 18652.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18652.6 LDB: ============= START OF LOAD BALANCING ============== 18653 LDB: Largest compute 2797 load 0.038699 is 12.8% of average load 0.301396 LDB: Average compute 0.011360 is 3.8% of average load 0.301396 LDB: TIME 18653 LOAD: AVG 0.301396 MAX 0.320923 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18653 LOAD: AVG 0.301396 MAX 0.320923 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18653 LOAD: AVG 0.301396 MAX 0.318362 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18653 LDB: =============== DONE WITH MIGRATION ================ 18653 Info: useSync: 1 useProxySync: 0 PRESSURE: 43242500 -450.777 -43.3491 103.901 -43.3491 654.606 216.994 103.901 216.994 223.403 GPRESSURE: 43242500 -297.107 -65.4597 231.813 44.9557 545.583 174.372 240.198 117.801 263.09 PRESSAVG: 43242500 -64.4851 21.1706 6.36954 21.1706 44.3211 -8.76302 6.36954 -8.76302 -7.87838 GPRESSAVG: 43242500 -63.0751 21.7006 7.37328 21.5116 44.8148 -7.22311 4.91985 -8.30617 -7.76444 TIMING: 43242500 CPU: 18654.2, 0.00893978/step Wall: 18654.2, 0.00893978/step, 16.7807 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43242500 1905.2304 10252.3617 6845.9862 86.8737 -67793.0035 -705.3527 0.0000 0.0000 22047.8206 -27360.0837 311.5689 -49407.9043 -27186.6107 309.8040 142.4108 170.5220 310479.5335 -9.3474 -8.6749 PRESSURE: 43243000 269.35 -124.711 224.844 -124.711 -113.621 -3.26191 224.844 -3.26191 -320.026 GPRESSURE: 43243000 187.103 40.4734 102.395 -243.608 -207.939 7.09695 263.868 29.9858 -165.042 PRESSAVG: 43243000 -75.5447 14.8899 13.1677 14.8899 39.6002 5.33744 13.1677 5.33744 -29.7335 GPRESSAVG: 43243000 -76.7 14.8136 13.292 14.4482 42.226 7.36707 12.9967 4.70912 -29.8851 TIMING: 43243000 CPU: 18658.7, 0.00901624/step Wall: 18658.7, 0.00901624/step, 16.923 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43243000 1834.8694 10288.1498 6796.9291 64.6930 -67514.1652 -835.6552 0.0000 0.0000 21911.7969 -27453.3822 309.6467 -49365.1792 -27273.3479 310.0641 -54.7659 -61.9595 311556.8713 -21.8927 -21.4531 PRESSURE: 43243500 168.432 807.964 119.821 807.964 12.1782 35.9075 119.821 35.9075 31.6051 GPRESSURE: 43243500 185.051 628.51 -173.681 522.423 148.295 117.914 235.599 -152.935 31.9512 PRESSAVG: 43243500 -23.3815 19.5854 -3.73569 19.5854 39.6549 -9.35287 -3.73569 -9.35287 -5.35302 GPRESSAVG: 43243500 -23.1531 21.0684 -3.61722 18.1937 40.9365 -10.1358 -3.32235 -11.0886 -6.65258 TIMING: 43243500 CPU: 18663.2, 0.00896076/step Wall: 18663.2, 0.00896076/step, 16.8176 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43243500 1920.7687 10427.1051 6814.9782 72.2155 -67762.0858 -613.1772 0.0000 0.0000 21866.6779 -27273.5175 309.0091 -49140.1955 -27104.9671 310.4164 70.7386 121.7658 310437.0232 3.6401 3.7103 LDB: ============= START OF LOAD BALANCING ============== 18666.9 LDB: ============== END OF LOAD BALANCING =============== 18666.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18666.9 LDB: ============= START OF LOAD BALANCING ============== 18667.3 LDB: Largest compute 2505 load 0.039448 is 13.1% of average load 0.301611 LDB: Average compute 0.011371 is 3.8% of average load 0.301611 LDB: TIME 18667.3 LOAD: AVG 0.301611 MAX 0.323363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18667.3 LOAD: AVG 0.301611 MAX 0.323363 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18667.3 LOAD: AVG 0.301611 MAX 0.319259 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18667.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18667.3 PRESSURE: 43244000 -9.31129 -140.209 385.467 -140.209 217.917 150.856 385.467 150.856 -338.988 GPRESSURE: 43244000 168.473 -70.3538 347.291 -18.6773 244.433 278.45 438.652 284.966 -491.199 PRESSAVG: 43244000 -66.3888 -11.3825 2.59827 -11.3825 25.3415 20.8077 2.59827 20.8077 24.5389 GPRESSAVG: 43244000 -64.9957 -12.4652 1.67463 -10.5646 24.2885 23.001 2.31318 23.5109 26.0317 TIMING: 43244000 CPU: 18667.7, 0.00897744/step Wall: 18667.7, 0.00897744/step, 16.8477 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43244000 1867.2581 10297.9398 6824.8319 85.5936 -67959.2437 -559.4656 0.0000 0.0000 21967.3701 -27475.7158 310.4320 -49443.0859 -27298.4229 309.8907 -43.4608 -26.0976 309401.0633 -5.5028 -4.8918 PRESSURE: 43244500 353.633 -134.726 -280.265 -134.726 -84.7384 69.8686 -280.265 69.8686 525.715 GPRESSURE: 43244500 299.976 -97.1755 -298.179 -65.3826 10.2847 184.347 -371.483 40.9849 515.24 PRESSAVG: 43244500 7.49989 24.6552 -22.7292 24.6552 40.1729 10.541 -22.7292 10.541 15.835 GPRESSAVG: 43244500 5.61064 26.3171 -22.2665 26.1402 39.2167 9.20545 -22.8833 7.73739 16.4247 TIMING: 43244500 CPU: 18672.3, 0.00910498/step Wall: 18672.3, 0.00910498/step, 17.0858 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43244500 1821.6218 10245.8651 6885.6074 89.4303 -67892.9906 -466.7489 0.0000 0.0000 21987.7513 -27329.4636 310.7200 -49317.2149 -27159.5225 310.1424 264.8697 275.1670 310419.5562 21.1692 20.4174 WRITING COORDINATES TO DCD FILE AT STEP 43245000 WRITING COORDINATES TO RESTART FILE AT STEP 43245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43245000 90.425 -50.0901 495.394 -50.0901 -26.6558 -443.895 495.394 -443.895 126.518 GPRESSURE: 43245000 8.8756 -134.738 645.299 228.448 168.633 -208.71 399.702 -432.236 89.478 PRESSAVG: 43245000 -19.4382 27.6354 -26.9651 27.6354 62.8155 73.6656 -26.9651 73.6656 34.0173 GPRESSAVG: 43245000 -19.3588 28.8659 -27.5484 28.4115 62.8881 74.2238 -26.2308 74.1437 34.4031 TIMING: 43245000 CPU: 18676.8, 0.00908911/step Wall: 18676.8, 0.00908911/step, 17.0547 hours remaining, 3726.070312 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: 43245000 1905.0662 10370.6615 6850.7753 90.7175 -67819.2773 -721.7460 0.0000 0.0000 21960.6804 -27363.1224 310.3375 -49323.8028 -27189.2376 310.6066 63.4290 88.9956 309809.0636 25.7982 25.9774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43245000 LDB: ============= START OF LOAD BALANCING ============== 18681.5 LDB: ============== END OF LOAD BALANCING =============== 18681.5 LDB: =============== DONE WITH MIGRATION ================ 18681.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18681.8 LDB: Largest compute 2597 load 0.036931 is 12.2% of average load 0.301976 LDB: Average compute 0.011388 is 3.8% of average load 0.301976 LDB: TIME 18681.8 LOAD: AVG 0.301976 MAX 0.321917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18681.8 LOAD: AVG 0.301976 MAX 0.321917 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18681.8 LOAD: AVG 0.301976 MAX 0.319681 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18681.8 LDB: =============== DONE WITH MIGRATION ================ 18681.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43245500 -268.631 270.401 -375.164 270.401 78.5655 -1.26818 -375.164 -1.26818 -478.762 GPRESSURE: 43245500 -455.993 229.723 -270.862 232.653 252.457 126.85 -428.961 77.4348 -479.645 PRESSAVG: 43245500 15.7238 -25.7144 -14.9486 -25.7144 23.5474 17.216 -14.9486 17.216 22.4509 GPRESSAVG: 43245500 17.1804 -28.7661 -15.4626 -25.1357 24.6179 14.5493 -16.5735 17.5084 21.4703 TIMING: 43245500 CPU: 18681.4, 0.00908836/step Wall: 18681.4, 0.00908836/step, 17.052 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43245500 1841.5863 10408.7466 6798.5987 79.6821 -67618.9639 -821.4026 0.0000 0.0000 21920.6544 -27391.0983 309.7718 -49311.7527 -27211.0458 309.8623 -222.9425 -227.7270 310787.5524 20.5741 21.0895 PRESSURE: 43246000 -49.4174 169.454 -77.0542 169.454 -688.981 34.2939 -77.0542 34.2939 -519.481 GPRESSURE: 43246000 -125.19 161.766 2.9636 104.184 -617.573 206.905 -134.249 -2.38823 -388.558 PRESSAVG: 43246000 29.2343 56.9049 -6.97177 56.9049 -20.1022 -9.81724 -6.97177 -9.81724 0.0316295 GPRESSAVG: 43246000 30.4278 58.9078 -6.05924 56.8141 -19.9947 -9.66284 -8.09284 -12.1032 1.44599 TIMING: 43246000 CPU: 18685.8, 0.00898871/step Wall: 18685.8, 0.00898871/step, 16.8638 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43246000 1831.1674 10244.2839 6844.2367 80.9157 -67510.7397 -752.0274 0.0000 0.0000 22053.2565 -27208.9068 311.6457 -49262.1633 -27040.6640 309.3457 -419.2929 -377.1070 311392.4179 3.0546 3.9597 PRESSURE: 43246500 -330.808 48.2402 276.286 48.2402 219.154 128.875 276.286 128.875 160.897 GPRESSURE: 43246500 -247.948 3.17035 346.724 111.958 240.087 383.32 285.575 -44.2129 125.58 PRESSAVG: 43246500 12.0191 14.9756 -20.8599 14.9756 -30.8577 30.2136 -20.8599 30.2136 -22.7698 GPRESSAVG: 43246500 12.1763 17.1435 -20.9212 13.8487 -31.7587 30.5027 -20.4637 31.2547 -22.1088 TIMING: 43246500 CPU: 18690.4, 0.00907088/step Wall: 18690.4, 0.00907088/step, 17.0167 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43246500 1907.9809 10438.6896 6852.0594 80.1427 -67989.8596 -558.1112 0.0000 0.0000 22027.1752 -27241.9231 311.2771 -49269.0983 -27072.2003 311.0981 16.4143 39.2395 309798.3692 -13.8695 -13.8971 LDB: ============= START OF LOAD BALANCING ============== 18695.9 LDB: ============== END OF LOAD BALANCING =============== 18695.9 LDB: =============== DONE WITH MIGRATION ================ 18695.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18696.3 LDB: Largest compute 2505 load 0.038206 is 12.7% of average load 0.300473 LDB: Average compute 0.011372 is 3.8% of average load 0.300473 LDB: TIME 18696.3 LOAD: AVG 0.300473 MAX 0.327534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18696.3 LOAD: AVG 0.300473 MAX 0.327534 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18696.3 LOAD: AVG 0.300473 MAX 0.31819 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18696.3 LDB: =============== DONE WITH MIGRATION ================ 18696.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43247000 -507.766 208.439 -229.822 208.439 -272.193 132.543 -229.822 132.543 -356.993 GPRESSURE: 43247000 -424.482 233.86 -147.617 160.369 -480.521 159.257 -197.766 175.552 -275.863 PRESSAVG: 43247000 -25.4816 17.2484 25.4567 17.2484 19.3222 9.98944 25.4567 9.98944 14.0786 GPRESSAVG: 43247000 -25.6566 15.1716 25.0933 19.8193 18.8988 10.9906 26.1912 11.3814 14.0276 TIMING: 43247000 CPU: 18694.9, 0.00902492/step Wall: 18694.9, 0.00902492/step, 16.9292 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43247000 1853.1748 10326.8227 6853.4925 84.9392 -67571.8019 -824.1116 0.0000 0.0000 21862.0017 -27415.4827 308.9430 -49277.4844 -27251.4202 309.9483 -378.9841 -393.6221 311341.2806 2.6398 2.4233 PRESSURE: 43247500 -688.137 -60.3846 353.712 -60.3846 -186.398 44.5463 353.712 44.5463 -536.412 GPRESSURE: 43247500 -621.702 -46.0703 377.394 -1.14695 -238.99 -6.44314 431.846 72.7996 -524.46 PRESSAVG: 43247500 72.1241 -27.7891 -61.0163 -27.7891 -40.4384 23.2343 -61.0163 23.2343 -21.4461 GPRESSAVG: 43247500 71.9231 -27.7614 -61.1476 -26.3517 -38.5284 24.2016 -60.1582 23.5585 -21.3923 TIMING: 43247500 CPU: 18699.4, 0.00898814/step Wall: 18699.4, 0.00898814/step, 16.859 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43247500 1920.2132 10246.3885 6811.9211 78.4351 -67698.4676 -692.5949 0.0000 0.0000 21932.6313 -27401.4733 309.9411 -49334.1046 -27225.4155 310.3628 -470.3156 -461.7174 310764.6931 3.4132 4.0008 PRESSURE: 43248000 717.354 -432.045 48.6337 -432.045 -325.995 -232.184 48.6337 -232.184 -450.258 GPRESSURE: 43248000 615.737 -213.425 33.0507 -198.841 -262.339 -177.767 -28.5358 -225.492 -314.968 PRESSAVG: 43248000 45.7496 33.1471 55.4127 33.1471 -50.7603 -8.3863 55.4127 -8.3863 8.17994 GPRESSAVG: 43248000 44.705 33.3122 52.7342 33.0527 -49.9638 -8.63123 55.3636 -8.64489 9.7038 TIMING: 43248000 CPU: 18703.9, 0.00895364/step Wall: 18703.9, 0.00895364/step, 16.793 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43248000 1924.1587 10263.0473 6900.6872 81.8737 -67387.5601 -900.3084 0.0000 0.0000 21757.6797 -27360.4218 307.4688 -49118.1015 -27187.9565 309.4876 -19.6331 12.8100 309760.8998 1.0564 1.4817 PRESSURE: 43248500 -252.58 276.936 -263.955 276.936 -131.419 -325.225 -263.955 -325.225 306.296 GPRESSURE: 43248500 -197.955 93.5587 22.3167 185.447 -213.011 -435.16 -395.052 -109.082 392.281 PRESSAVG: 43248500 -50.5687 21.057 12.6329 21.057 61.5213 56.1498 12.6329 56.1498 26.8342 GPRESSAVG: 43248500 -49.6503 21.0701 14.9732 22.5025 62.2085 56.6967 10.3523 55.6028 27.9404 TIMING: 43248500 CPU: 18708.4, 0.00898529/step Wall: 18708.4, 0.00898529/step, 16.8512 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43248500 1900.9382 10268.5251 6886.8965 91.8434 -67778.9258 -697.2848 0.0000 0.0000 21983.4753 -27344.5320 310.6596 -49328.0074 -27169.6100 309.9707 -25.9010 -6.2281 310747.1990 12.5956 13.4995 LDB: ============= START OF LOAD BALANCING ============== 18710.3 LDB: ============== END OF LOAD BALANCING =============== 18710.3 LDB: =============== DONE WITH MIGRATION ================ 18710.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18710.7 LDB: Largest compute 2940 load 0.037300 is 12.4% of average load 0.300287 LDB: Average compute 0.011352 is 3.8% of average load 0.300287 LDB: TIME 18710.7 LOAD: AVG 0.300287 MAX 0.319361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18710.7 LOAD: AVG 0.300287 MAX 0.319361 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18710.7 LOAD: AVG 0.300287 MAX 0.31817 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18710.7 LDB: =============== DONE WITH MIGRATION ================ 18710.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43249000 -158.664 92.6668 -121.005 92.6668 -426.948 259.06 -121.005 259.06 -287.628 GPRESSURE: 43249000 25.6031 300.44 -229.651 45.5839 -495.651 267.396 1.69767 390.836 -355.823 PRESSAVG: 43249000 13.1934 13.5055 -53.4818 13.5055 2.31863 81.3211 -53.4818 81.3211 3.99664 GPRESSAVG: 43249000 14.1094 13.856 -53.5261 11.3737 0.602499 81.4076 -53.3678 79.6744 3.77723 TIMING: 43249000 CPU: 18712.8, 0.00896766/step Wall: 18712.8, 0.00896766/step, 16.8168 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43249000 1877.4460 10488.2759 6841.5831 77.7374 -67607.6918 -709.8008 0.0000 0.0000 21825.7730 -27206.6770 308.4310 -49032.4501 -27036.5158 311.3173 -291.0801 -275.2903 310278.7319 6.5029 6.1630 PRESSURE: 43249500 -317.534 -235.833 -134.278 -235.833 -9.45164 -170.856 -134.278 -170.856 305.918 GPRESSURE: 43249500 -323.256 -208.854 -156.1 111.843 85.4106 -67.5812 -144.528 205.222 283.667 PRESSAVG: 43249500 10.4895 19.6887 -67.853 19.6887 6.92917 30.2613 -67.853 30.2613 -5.73617 GPRESSAVG: 43249500 11.6146 19.5847 -68.8345 19.0271 5.98289 29.1258 -70.0036 30.0992 -9.26387 TIMING: 43249500 CPU: 18717.3, 0.00896578/step Wall: 18717.3, 0.00896578/step, 16.8121 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43249500 1872.9386 10436.4810 6905.1438 86.4512 -67776.5292 -596.5485 0.0000 0.0000 22075.1708 -26996.8923 311.9554 -49072.0631 -26815.1086 311.6962 -7.0226 15.2737 310759.3513 3.8942 2.7779 WRITING COORDINATES TO DCD FILE AT STEP 43250000 WRITING COORDINATES TO RESTART FILE AT STEP 43250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43250000 126.091 393.132 -333.083 393.132 67.2665 145.029 -333.083 145.029 239.857 GPRESSURE: 43250000 36.0208 458.259 -358.374 390.024 98.9268 137.136 -359.874 92.4874 300.381 PRESSAVG: 43250000 11.7687 46.1114 -5.62793 46.1114 1.86157 45.6702 -5.62793 45.6702 -9.14614 GPRESSAVG: 43250000 11.4429 45.3999 -4.09199 45.0126 0.346997 45.3296 -2.84883 43.9879 -9.20602 TIMING: 43250000 CPU: 18721.8, 0.00903906/step Wall: 18721.8, 0.00903906/step, 16.9482 hours remaining, 3726.070312 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: 43250000 1809.4976 10462.9263 6888.3471 85.3755 -67731.5554 -565.4467 0.0000 0.0000 22045.2451 -27005.6105 311.5325 -49050.8556 -26834.5970 310.9853 144.4049 145.1097 310784.8367 1.4947 0.8613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43250000 LDB: ============= START OF LOAD BALANCING ============== 18724.8 LDB: ============== END OF LOAD BALANCING =============== 18724.8 LDB: =============== DONE WITH MIGRATION ================ 18724.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18725.1 LDB: Largest compute 139 load 0.038559 is 12.8% of average load 0.302080 LDB: Average compute 0.011367 is 3.8% of average load 0.302080 LDB: TIME 18725.1 LOAD: AVG 0.30208 MAX 0.327795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18725.1 LOAD: AVG 0.30208 MAX 0.327795 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18725.1 LOAD: AVG 0.30208 MAX 0.32008 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18725.2 LDB: =============== DONE WITH MIGRATION ================ 18725.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43250500 -85.424 -224.274 -230.962 -224.274 53.7829 77.3318 -230.962 77.3318 -485.335 GPRESSURE: 43250500 -26.722 -261.856 -114.867 -67.8003 24.3279 84.2309 -293.804 -7.18942 -545.186 PRESSAVG: 43250500 -12.0833 40.7133 -76.5638 40.7133 81.0547 32.5997 -76.5638 32.5997 29.8825 GPRESSAVG: 43250500 -14.421 40.5575 -75.8729 44.0946 81.3389 33.9491 -77.7574 31.8732 29.373 TIMING: 43250500 CPU: 18726.4, 0.00915345/step Wall: 18726.4, 0.00915345/step, 17.1614 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43250500 1894.6816 10470.1834 6890.9476 80.4093 -67432.2989 -801.6536 0.0000 0.0000 22089.3087 -26808.4220 312.1552 -48897.7307 -26636.4354 312.7371 -172.3254 -182.5268 310856.1695 32.9513 32.0970 PRESSURE: 43251000 472.577 -29.3042 -173.675 -29.3042 699.748 298.123 -173.675 298.123 703.232 GPRESSURE: 43251000 525.961 73.9921 -371.242 169.952 741.338 196.587 -112.014 386.962 596.385 PRESSAVG: 43251000 -24.1795 -13.0062 8.6496 -13.0062 8.41525 84.8753 8.6496 84.8753 3.92435 GPRESSAVG: 43251000 -23.2494 -11.9203 7.86543 -13.5431 8.76397 85.0305 9.01603 85.8097 4.15077 TIMING: 43251000 CPU: 18730.9, 0.00893839/step Wall: 18730.9, 0.00893839/step, 16.757 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43251000 1834.4318 10427.4150 6842.4554 89.8403 -67377.2978 -747.6533 0.0000 0.0000 21926.1837 -27004.6251 309.8500 -48930.8087 -26842.0061 311.5613 625.1858 621.2277 310823.5617 -3.9466 -3.4449 PRESSURE: 43251500 121.272 130.987 289.497 130.987 177.462 -248.157 289.497 -248.157 88.5519 GPRESSURE: 43251500 -0.132933 186.798 212.263 -85.2521 297.028 -57.6655 89.6134 -426.313 94.7119 PRESSAVG: 43251500 -6.01372 -6.44016 -1.77171 -6.44016 25.3583 26.8247 -1.77171 26.8247 -2.94022 GPRESSAVG: 43251500 -7.78107 -4.75314 -2.53993 -9.79162 25.0552 27.8471 -2.10481 26.1118 -3.14235 TIMING: 43251500 CPU: 18735.3, 0.00891031/step Wall: 18735.3, 0.00891031/step, 16.7031 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43251500 1832.7347 10472.1579 6902.3391 80.4749 -67674.7350 -631.2607 0.0000 0.0000 22013.0985 -27005.1906 311.0782 -49018.2891 -26834.7442 310.7044 129.0954 130.5356 310697.5359 5.4681 4.7106 LDB: ============= START OF LOAD BALANCING ============== 18739.1 LDB: ============== END OF LOAD BALANCING =============== 18739.1 LDB: =============== DONE WITH MIGRATION ================ 18739.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18739.5 LDB: Largest compute 2940 load 0.039309 is 13.1% of average load 0.300271 LDB: Average compute 0.011325 is 3.8% of average load 0.300271 LDB: TIME 18739.5 LOAD: AVG 0.300271 MAX 0.323756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18739.5 LOAD: AVG 0.300271 MAX 0.323756 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18739.5 LOAD: AVG 0.300271 MAX 0.31807 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18739.5 LDB: =============== DONE WITH MIGRATION ================ 18739.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43252000 354.564 -134.779 -169.357 -134.779 -351.728 323.369 -169.357 323.369 38.4542 GPRESSURE: 43252000 335.3 -21.0708 -140.845 -56.9507 -198.265 233.049 13.0067 84.1103 -16.8843 PRESSAVG: 43252000 -78.5995 83.3789 -32.9031 83.3789 88.4637 43.1165 -32.9031 43.1165 -15.7266 GPRESSAVG: 43252000 -76.2334 81.69 -31.3327 86.1359 89.2893 43.0267 -31.743 43.5076 -16.6542 TIMING: 43252000 CPU: 18739.8, 0.0089792/step Wall: 18739.8, 0.0089792/step, 16.831 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43252000 1869.6281 10305.4834 6899.6722 86.8261 -67498.8096 -701.8181 0.0000 0.0000 21888.6676 -27150.3502 309.3198 -49039.0178 -26986.0149 310.8350 13.7636 40.0503 310995.5137 -1.9541 -1.1994 PRESSURE: 43252500 104.898 -75.8774 -34.0273 -75.8774 43.1441 -244.474 -34.0273 -244.474 -473.299 GPRESSURE: 43252500 213.38 184.339 77.9833 -60.6751 -25.4017 -298.853 60.2188 -177.517 -374.44 PRESSAVG: 43252500 -21.3379 45.5449 25.1437 45.5449 -15.5176 9.30199 25.1437 9.30199 18.1579 GPRESSAVG: 43252500 -20.2924 46.1977 25.0668 45.1317 -18.3674 7.5748 22.9239 8.54858 20.5366 TIMING: 43252500 CPU: 18744.3, 0.00895502/step Wall: 18744.3, 0.00895502/step, 16.7845 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43252500 1840.0409 10402.3680 6850.4886 69.0061 -67926.8752 -500.3458 0.0000 0.0000 21961.6409 -27303.6766 310.3510 -49265.3175 -27133.6675 310.3003 -108.4189 -62.1539 310848.6644 -6.2325 -6.0411 PRESSURE: 43253000 494.472 102.9 -46.0264 102.9 39.5102 -196.577 -46.0264 -196.577 -705.893 GPRESSURE: 43253000 436.685 157.366 -215.653 12.8804 239.669 -151.969 -169.263 -101.025 -804.565 PRESSAVG: 43253000 -14.4179 -46.5125 1.91595 -46.5125 26.9402 10.1766 1.91595 10.1766 1.96037 GPRESSAVG: 43253000 -16.0256 -47.0438 2.24114 -46.3794 27.5689 9.8537 3.52516 11.1759 0.453322 TIMING: 43253000 CPU: 18748.8, 0.00893977/step Wall: 18748.8, 0.00893977/step, 16.7546 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43253000 1898.8279 10508.4758 6908.1919 93.9556 -67883.9788 -415.2116 0.0000 0.0000 22035.9564 -26853.7828 311.4012 -48889.7392 -26690.0427 311.0759 -57.3036 -42.7371 310330.5823 4.8276 3.9989 LDB: ============= START OF LOAD BALANCING ============== 18753.4 LDB: ============== END OF LOAD BALANCING =============== 18753.4 LDB: =============== DONE WITH MIGRATION ================ 18753.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18753.8 LDB: Largest compute 1508 load 0.037278 is 12.4% of average load 0.300545 LDB: Average compute 0.011324 is 3.8% of average load 0.300545 LDB: TIME 18753.8 LOAD: AVG 0.300545 MAX 0.331832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18753.8 LOAD: AVG 0.300545 MAX 0.331832 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18753.8 LOAD: AVG 0.300545 MAX 0.318455 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18753.8 LDB: =============== DONE WITH MIGRATION ================ 18753.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43253500 -79.061 215.816 217.559 215.816 -284.267 -203.463 217.559 -203.463 143.191 GPRESSURE: 43253500 -180.826 340.409 295.114 77.1076 -123.359 -344.901 41.9344 -92.9094 186.295 PRESSAVG: 43253500 41.4974 -24.9134 78.6629 -24.9134 -26.9084 -7.45941 78.6629 -7.45941 -24.1208 GPRESSAVG: 43253500 42.0665 -24.0147 78.2333 -25.9496 -27.0972 -7.77428 78.8211 -4.18308 -23.9432 TIMING: 43253500 CPU: 18753.3, 0.00897552/step Wall: 18753.3, 0.00897552/step, 16.8204 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43253500 1864.1984 10272.7431 6909.2035 81.3685 -67502.0058 -678.7639 0.0000 0.0000 21909.5338 -27143.7223 309.6147 -49053.2562 -26956.6708 311.2208 -73.3792 -39.2968 312412.6272 -3.1773 -2.9913 PRESSURE: 43254000 18.265 -34.7941 -300.983 -34.7941 35.7179 11.1615 -300.983 11.1615 -115.676 GPRESSURE: 43254000 -58.591 -42.4273 -212.819 13.6194 48.5896 -50.7096 -172.792 85.7428 -72.0888 PRESSAVG: 43254000 4.96534 78.0342 22.4542 78.0342 37.7367 -20.7404 22.4542 -20.7404 23.2095 GPRESSAVG: 43254000 5.94188 77.0049 21.6712 78.6791 36.2842 -20.6655 20.1486 -20.6962 23.1875 TIMING: 43254000 CPU: 18757.7, 0.00886012/step Wall: 18757.7, 0.00886012/step, 16.6029 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43254000 1868.4767 10519.7204 6895.0772 86.4121 -67512.3273 -785.7921 0.0000 0.0000 21792.4726 -27135.9605 307.9604 -48928.4331 -26968.4200 310.5325 -20.5644 -27.3634 311639.9961 21.9705 21.8045 PRESSURE: 43254500 248.42 33.7322 5.96311 33.7322 133.724 -493.022 5.96311 -493.022 309.681 GPRESSURE: 43254500 305.162 -99.7498 76.9547 133.034 58.2537 -511.988 -72.5064 -201.868 381.159 PRESSAVG: 43254500 13.6367 43.3931 73.402 43.3931 -0.214431 -14.4065 73.402 -14.4065 6.69593 GPRESSAVG: 43254500 11.7636 42.4929 73.7976 44.3935 -1.00916 -13.9385 73.845 -12.1081 9.44373 TIMING: 43254500 CPU: 18762.1, 0.00885418/step Wall: 18762.1, 0.00885418/step, 16.5905 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43254500 1884.6860 10281.7751 6889.5177 78.6740 -67760.9412 -520.4732 0.0000 0.0000 21941.1765 -27205.5851 310.0618 -49146.7616 -27029.6648 310.2657 230.6086 248.1916 310404.8281 6.7061 6.7327 LDB: ============= START OF LOAD BALANCING ============== 18767.6 LDB: ============== END OF LOAD BALANCING =============== 18767.6 LDB: =============== DONE WITH MIGRATION ================ 18767.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18768 LDB: Largest compute 2604 load 0.038878 is 13.0% of average load 0.300039 LDB: Average compute 0.011310 is 3.8% of average load 0.300039 LDB: TIME 18768 LOAD: AVG 0.300039 MAX 0.318895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18768 LOAD: AVG 0.300039 MAX 0.318895 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18768 LOAD: AVG 0.300039 MAX 0.31687 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18768 LDB: =============== DONE WITH MIGRATION ================ 18768 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43255000 WRITING COORDINATES TO RESTART FILE AT STEP 43255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43255000 524.637 31.1375 -166.15 31.1375 32.1787 -455.315 -166.15 -455.315 -460.077 GPRESSURE: 43255000 463.684 2.04604 -211.772 383.881 69.7154 -332.713 -156.439 -463.357 -323.326 PRESSAVG: 43255000 33.5049 9.93883 30.6036 9.93883 -42.1967 24.0566 30.6036 24.0566 35.2816 GPRESSAVG: 43255000 34.7177 10.6921 29.0202 8.35792 -43.0044 24.7665 28.309 23.98 34.0481 TIMING: 43255000 CPU: 18766.6, 0.00895143/step Wall: 18766.6, 0.00895143/step, 16.7715 hours remaining, 3726.070312 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: 43255000 1890.1150 10348.0333 6808.9902 94.9081 -67972.3556 -440.7888 0.0000 0.0000 21906.5110 -27364.5868 309.5720 -49271.0978 -27199.6443 309.8366 32.2463 70.0247 310951.2570 8.8632 8.5871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43255000 PRESSURE: 43255500 178.026 19.4341 75.9803 19.4341 -234.914 -288.698 75.9803 -288.698 138.514 GPRESSURE: 43255500 92.5984 -84.9231 80.1343 72.3856 -145.852 -219.448 -195.006 -282.198 192.598 PRESSAVG: 43255500 105.385 2.24229 16.758 2.24229 -86.0207 -43.1394 16.758 -43.1394 22.0675 GPRESSAVG: 43255500 104.849 2.5525 17.5408 2.12311 -86.6556 -44.2128 15.1532 -42.3836 22.0901 TIMING: 43255500 CPU: 18771.1, 0.00900293/step Wall: 18771.1, 0.00900293/step, 16.8667 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43255500 1873.6472 10354.6018 6847.8246 90.1936 -67680.0375 -663.5751 0.0000 0.0000 22055.5303 -27121.8151 311.6778 -49177.3454 -26955.2006 310.2564 27.2089 46.4482 310014.8916 13.8105 13.4279 PRESSURE: 43256000 -481.651 134.901 -213.734 134.901 -495.567 -120.178 -213.734 -120.178 191.771 GPRESSURE: 43256000 -538.244 138.273 87.0396 268.051 -449.732 -89.7204 -58.0313 210.969 249.438 PRESSAVG: 43256000 67.1266 -34.6171 -1.93221 -34.6171 -44.3034 -17.3831 -1.93221 -17.3831 2.50455 GPRESSAVG: 43256000 67.8313 -35.0915 -2.28803 -32.4109 -44.7414 -18.4619 0.149058 -16.7112 1.0698 TIMING: 43256000 CPU: 18775.6, 0.00897341/step Wall: 18775.6, 0.00897341/step, 16.8102 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43256000 1884.4719 10331.6325 6850.2215 77.7545 -67714.2142 -678.8078 0.0000 0.0000 21967.5865 -27281.3553 310.4351 -49248.9417 -27101.6447 309.9054 -261.8157 -246.1792 309765.6540 8.4426 8.0532 PRESSURE: 43256500 301.656 402.048 376.96 402.048 203.561 121.05 376.96 121.05 -227.35 GPRESSURE: 43256500 386.528 369.727 264.756 431.208 62.1626 7.53682 271.432 -79.5305 -90.2793 PRESSAVG: 43256500 14.8109 -23.2032 -30.0227 -23.2032 -26.3398 -21.2152 -30.0227 -21.2152 20.0625 GPRESSAVG: 43256500 13.712 -23.0099 -30.0725 -22.2809 -26.3244 -19.0367 -31.8122 -20.7957 22.4356 TIMING: 43256500 CPU: 18780.1, 0.00895846/step Wall: 18780.1, 0.00895846/step, 16.7809 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43256500 1860.6050 10417.7403 6839.8682 84.8456 -67694.9249 -656.3749 0.0000 0.0000 22002.6102 -27145.6305 310.9300 -49148.2407 -26973.1326 310.0537 92.6223 119.4705 309811.6864 2.8445 3.2744 LDB: ============= START OF LOAD BALANCING ============== 18782 LDB: ============== END OF LOAD BALANCING =============== 18782 LDB: =============== DONE WITH MIGRATION ================ 18782 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18782.4 LDB: Largest compute 2506 load 0.037965 is 12.6% of average load 0.301912 LDB: Average compute 0.011398 is 3.8% of average load 0.301912 LDB: TIME 18782.4 LOAD: AVG 0.301912 MAX 0.328041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18782.4 LOAD: AVG 0.301912 MAX 0.328041 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18782.4 LOAD: AVG 0.301912 MAX 0.319679 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18782.4 LDB: =============== DONE WITH MIGRATION ================ 18782.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43257000 109.698 211.728 164.061 211.728 -4.86405 -230.148 164.061 -230.148 -187.828 GPRESSURE: 43257000 -136.02 210.326 276.478 70.9767 115.831 -386.26 40.2646 -11.6185 -32.1804 PRESSAVG: 43257000 11.504 60.6604 -43.0544 60.6604 -37.0184 40.7556 -43.0544 40.7556 -17.4252 GPRESSAVG: 43257000 12.999 60.8469 -44.928 63.1078 -37.8192 41.3771 -40.8698 41.9558 -16.0542 TIMING: 43257000 CPU: 18784.6, 0.00905544/step Wall: 18784.6, 0.00905544/step, 16.9613 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43257000 1833.4842 10484.1466 6876.5925 84.5430 -67428.8736 -807.7281 0.0000 0.0000 21926.4703 -27031.3650 309.8540 -48957.8353 -26860.4109 310.9938 -27.6646 -17.4565 310899.4973 -14.3132 -13.6248 PRESSURE: 43257500 -744.16 49.695 -235.931 49.695 114.261 -57.0538 -235.931 -57.0538 84.1125 GPRESSURE: 43257500 -539.005 107.766 -40.78 176.534 102.989 173.786 -228.017 85.7292 -15.9119 PRESSAVG: 43257500 -29.797 1.69083 17.596 1.69083 32.4491 18.9278 17.596 18.9278 -1.12777 GPRESSAVG: 43257500 -29.4403 2.59336 17.8681 1.94796 32.0117 20.3703 17.3098 19.2096 -0.149286 TIMING: 43257500 CPU: 18789.1, 0.00892559/step Wall: 18789.1, 0.00892559/step, 16.7169 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43257500 1858.8238 10273.3141 6812.5205 80.9492 -67478.6957 -905.5317 0.0000 0.0000 21996.8685 -27361.7513 310.8489 -49358.6198 -27180.5121 310.8244 -181.9287 -150.6424 310399.7209 0.5081 0.8074 PRESSURE: 43258000 -301.255 -648.353 -295.546 -648.353 -203.055 -408.743 -295.546 -408.743 295.118 GPRESSURE: 43258000 -199.479 -573.616 -202.254 -548.9 -121.619 -215.21 -280.599 -175.138 210.49 PRESSAVG: 43258000 -8.65089 -7.02991 -116.742 -7.02991 -27.5951 63.9191 -116.742 63.9191 12.8881 GPRESSAVG: 43258000 -8.80589 -8.22842 -115.756 -8.74875 -26.7074 63.5762 -115.668 64.3309 13.0792 TIMING: 43258000 CPU: 18793.5, 0.008909/step Wall: 18793.5, 0.008909/step, 16.6846 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43258000 1835.4756 10424.0560 6877.6341 85.9322 -67787.8247 -618.1974 0.0000 0.0000 21769.3870 -27413.5372 307.6342 -49182.9242 -27243.0593 308.6315 -69.7303 -36.8695 310540.7336 -7.7859 -7.4780 LDB: ============= START OF LOAD BALANCING ============== 18796.4 LDB: ============== END OF LOAD BALANCING =============== 18796.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18796.4 LDB: ============= START OF LOAD BALANCING ============== 18796.7 LDB: Largest compute 2942 load 0.038341 is 12.7% of average load 0.301444 LDB: Average compute 0.011356 is 3.8% of average load 0.301444 LDB: TIME 18796.7 LOAD: AVG 0.301444 MAX 0.322047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18796.7 LOAD: AVG 0.301444 MAX 0.322047 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18796.7 LOAD: AVG 0.301444 MAX 0.319277 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18796.7 LDB: =============== DONE WITH MIGRATION ================ 18796.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43258500 419.768 -34.5149 -410.137 -34.5149 117.645 61.1762 -410.137 61.1762 -148.348 GPRESSURE: 43258500 406.792 -201.027 -351.661 -174.139 130.158 136.288 -345.439 -76.9117 -99.2038 PRESSAVG: 43258500 -48.5707 7.05297 -61.5992 7.05297 38.3666 45.3096 -61.5992 45.3096 -33.9691 GPRESSAVG: 43258500 -49.2046 5.71558 -59.0666 7.33692 39.6783 45.8947 -64.6202 44.9521 -32.7693 TIMING: 43258500 CPU: 18798, 0.00900715/step Wall: 18798, 0.00900715/step, 16.8671 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43258500 1902.5926 10412.0100 6829.8514 88.0819 -67968.8071 -609.7446 0.0000 0.0000 21863.2354 -27482.7804 308.9604 -49346.0158 -27310.5373 308.8012 129.6884 145.9155 309973.6162 -14.7244 -14.0985 PRESSURE: 43259000 -83.4854 -91.4485 334.843 -91.4485 430.203 215.027 334.843 215.027 -1041.37 GPRESSURE: 43259000 4.74781 -86.2527 232.006 24.2367 368.716 214.67 325.19 157.986 -933.195 PRESSAVG: 43259000 -36.1699 9.64109 -40.8135 9.64109 33.7021 24.3838 -40.8135 24.3838 -14.122 GPRESSAVG: 43259000 -38.5348 10.3754 -43.082 7.4234 34.4593 25.2426 -44.4343 26.8424 -12.5383 TIMING: 43259000 CPU: 18802.5, 0.00894438/step Wall: 18802.5, 0.00894439/step, 16.7484 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43259000 1877.0518 10403.2864 6862.9979 76.2235 -67607.7160 -719.1937 0.0000 0.0000 21978.6006 -27128.7495 310.5907 -49107.3501 -26963.1946 309.8782 -231.5519 -186.5770 309865.3310 -5.5299 -5.5379 PRESSURE: 43259500 195.369 -113.335 129.112 -113.335 235.222 -109.289 129.112 -109.289 559.217 GPRESSURE: 43259500 197.108 -178.801 157.588 -163.696 276.785 86.6684 138.421 -230.926 657.852 PRESSAVG: 43259500 -9.1504 18.6144 31.7709 18.6144 -30.403 4.38832 31.7709 4.38832 24.4988 GPRESSAVG: 43259500 -8.61236 16.8284 30.4375 22.591 -30.7415 2.70293 35.3403 3.87508 26.0501 TIMING: 43259500 CPU: 18807, 0.0089896/step Wall: 18807, 0.0089896/step, 16.8318 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43259500 1881.5007 10306.0009 6838.5302 93.0088 -67629.8417 -559.0045 0.0000 0.0000 22095.9508 -26973.8548 312.2490 -49069.8057 -26799.2388 310.8924 329.9358 377.2485 309858.1884 -5.0182 -4.4346 LDB: ============= START OF LOAD BALANCING ============== 18810.7 LDB: ============== END OF LOAD BALANCING =============== 18810.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18810.7 LDB: ============= START OF LOAD BALANCING ============== 18811.1 LDB: Largest compute 104 load 0.036848 is 12.3% of average load 0.300326 LDB: Average compute 0.011376 is 3.8% of average load 0.300326 LDB: TIME 18811.1 LOAD: AVG 0.300326 MAX 0.323548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18811.1 LOAD: AVG 0.300326 MAX 0.323548 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18811.1 LOAD: AVG 0.300326 MAX 0.317082 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18811.1 LDB: =============== DONE WITH MIGRATION ================ 18811.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43260000 WRITING COORDINATES TO RESTART FILE AT STEP 43260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43260000 -355.031 -219.152 -437.554 -219.152 -127.404 -457.286 -437.554 -457.286 -559.559 GPRESSURE: 43260000 -323.719 -162.024 -278.17 -348.126 -70.4822 -347.366 -431.086 -475.178 -646.225 PRESSAVG: 43260000 9.079 -42.4219 -23.2311 -42.4219 -2.15965 3.65995 -23.2311 3.65995 35.3055 GPRESSAVG: 43260000 7.4489 -42.0065 -22.1987 -41.5484 -2.11496 2.87993 -26.7654 2.92419 34.4299 TIMING: 43260000 CPU: 18811.5, 0.00898521/step Wall: 18811.5, 0.00898521/step, 16.8223 hours remaining, 3726.070312 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: 43260000 1854.4458 10381.8224 6883.7075 75.0046 -67686.3024 -806.0687 0.0000 0.0000 21943.5536 -27353.8372 310.0954 -49297.3908 -27181.7974 310.5579 -347.3314 -346.8088 309459.2203 14.0749 13.2546 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43260000 PRESSURE: 43260500 -215.734 64.8955 256.815 64.8955 367.509 449.997 256.815 449.997 -31.6749 GPRESSURE: 43260500 -207.058 92.3192 253.728 92.4961 413.289 430.011 204.053 128.766 -15.5153 PRESSAVG: 43260500 59.1472 -1.93914 -4.89558 -1.93914 -3.83069 11.5214 -4.89558 11.5214 52.4156 GPRESSAVG: 43260500 57.7584 -2.76224 -5.47322 -4.39079 -3.60125 11.1272 -5.69364 12.1283 53.7148 TIMING: 43260500 CPU: 18816, 0.0090295/step Wall: 18816, 0.0090295/step, 16.904 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43260500 1893.0876 10398.0174 6865.0567 82.5792 -67732.4489 -710.7487 0.0000 0.0000 22036.0166 -27168.4400 311.4021 -49204.4566 -27001.0144 310.2882 40.0331 63.5720 310252.4101 35.9107 35.9573 PRESSURE: 43261000 62.0056 -28.3305 -319.738 -28.3305 -327.524 -45.9318 -319.738 -45.9318 -484.673 GPRESSURE: 43261000 -10.983 -29.5745 -144.956 -34.8031 -238.451 -209.72 -307.053 -113.377 -456.8 PRESSAVG: 43261000 -54.2836 67.5817 -6.98113 67.5817 -46.2282 21.7835 -6.98113 21.7835 -16.4486 GPRESSAVG: 43261000 -53.5594 69.4404 -5.23668 67.9312 -46.3149 22.0676 -8.27852 22.0445 -17.1534 TIMING: 43261000 CPU: 18820.5, 0.00894272/step Wall: 18820.5, 0.00894272/step, 16.7403 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43261000 1875.8042 10315.3879 6840.6418 94.2023 -67917.8029 -400.7762 0.0000 0.0000 21890.9287 -27301.6143 309.3518 -49192.5430 -27125.4172 310.5155 -250.0636 -235.4111 310025.5900 -38.9868 -39.0093 LDB: ============= START OF LOAD BALANCING ============== 18825.1 LDB: ============== END OF LOAD BALANCING =============== 18825.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18825.1 LDB: ============= START OF LOAD BALANCING ============== 18825.5 LDB: Largest compute 280 load 0.036515 is 12.2% of average load 0.300118 LDB: Average compute 0.011307 is 3.8% of average load 0.300118 LDB: TIME 18825.5 LOAD: AVG 0.300118 MAX 0.327744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18825.5 LOAD: AVG 0.300118 MAX 0.327744 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18825.5 LOAD: AVG 0.300118 MAX 0.318031 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18825.5 LDB: =============== DONE WITH MIGRATION ================ 18825.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43261500 -97.354 183.103 1.93513 183.103 528.297 147.045 1.93513 147.045 -107.073 GPRESSURE: 43261500 -30.6906 -4.90509 -11.8647 274.29 526.369 86.5864 -9.98543 -18.4976 -117.295 PRESSAVG: 43261500 14.0125 71.3202 1.23848 71.3202 -70.2356 17.5338 1.23848 17.5338 1.00245 GPRESSAVG: 43261500 13.5531 69.8386 1.30373 72.0829 -70.439 19.7207 2.87543 16.9196 2.2155 TIMING: 43261500 CPU: 18825, 0.00897546/step Wall: 18825, 0.00897546/step, 16.8003 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43261500 1890.5604 10418.0039 6869.2213 86.7683 -67781.9604 -700.5617 0.0000 0.0000 21949.1842 -27268.7841 310.1750 -49217.9682 -27102.6062 310.1440 107.9568 126.1277 311060.1217 -18.4069 -18.2235 PRESSURE: 43262000 14.8257 429.74 -85.1635 429.74 720.015 -656.263 -85.1635 -656.263 -62.1311 GPRESSURE: 43262000 -27.7804 381.508 -209.863 268.027 677.902 -650.782 -69.1797 -530.223 55.8233 PRESSAVG: 43262000 -114.166 11.8847 -43.6567 11.8847 30.3415 33.06 -43.6567 33.06 -6.27267 GPRESSAVG: 43262000 -114.647 14.0675 -42.1682 13.3665 29.803 33.7011 -44.9135 33.9358 -6.84773 TIMING: 43262000 CPU: 18829.4, 0.008954/step Wall: 18829.4, 0.008954/step, 16.7589 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43262000 1835.8401 10414.5408 6823.8677 96.0698 -67589.2578 -660.4637 0.0000 0.0000 21934.4312 -27144.9720 309.9665 -49079.4032 -26960.7083 310.1048 224.2366 235.3151 310186.1595 -30.0323 -30.5638 PRESSURE: 43262500 19.7684 -6.92911 -164.439 -6.92911 162.533 117.565 -164.439 117.565 -14.4185 GPRESSURE: 43262500 146.661 102.276 -227.688 -44.1433 107.299 135.031 43.7118 28.8971 8.00427 PRESSAVG: 43262500 -14.6222 61.3644 -64.0622 61.3644 -11.9152 8.9866 -64.0622 8.9866 10.0875 GPRESSAVG: 43262500 -15.5729 61.715 -65.673 61.1326 -9.39973 8.9023 -61.2568 8.77722 8.56196 TIMING: 43262500 CPU: 18833.9, 0.00900558/step Wall: 18833.9, 0.00900558/step, 16.8542 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43262500 1849.0031 10414.1114 6852.2356 79.8197 -67637.3719 -732.7130 0.0000 0.0000 22090.7366 -27084.1785 312.1754 -49174.9151 -26916.6722 311.1453 55.9608 87.3215 310504.0741 -5.4833 -5.4702 LDB: ============= START OF LOAD BALANCING ============== 18839.4 LDB: ============== END OF LOAD BALANCING =============== 18839.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18839.4 LDB: ============= START OF LOAD BALANCING ============== 18839.8 LDB: Largest compute 125 load 0.037398 is 12.4% of average load 0.302681 LDB: Average compute 0.011358 is 3.8% of average load 0.302681 LDB: TIME 18839.8 LOAD: AVG 0.302681 MAX 0.327838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18839.8 LOAD: AVG 0.302681 MAX 0.327838 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18839.8 LOAD: AVG 0.302681 MAX 0.32083 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18839.8 LDB: =============== DONE WITH MIGRATION ================ 18839.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43263000 -717.298 437.238 -0.909265 437.238 -232.297 -191.492 -0.909265 -191.492 -670.67 GPRESSURE: 43263000 -772.929 313.729 35.7632 425.193 -209.131 -29.8896 -21.5768 -234.662 -600.215 PRESSAVG: 43263000 48.865 26.5721 -32.0015 26.5721 -66.1695 -34.4452 -32.0015 -34.4452 7.46538 GPRESSAVG: 43263000 49.2184 26.3736 -30.3287 28.1215 -68.78 -35.4987 -33.5997 -34.2501 9.09915 TIMING: 43263000 CPU: 18838.4, 0.00896051/step Wall: 18838.4, 0.00896051/step, 16.7686 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43263000 1929.9306 10578.6874 6866.7220 89.8069 -67276.9392 -931.1383 0.0000 0.0000 21872.9840 -26869.9466 309.0982 -48742.9306 -26694.1848 311.7102 -540.0885 -527.4251 311436.6543 -3.2797 -3.4875 PRESSURE: 43263500 -531.928 302.579 -110.517 302.579 -198.783 111.403 -110.517 111.403 -930.437 GPRESSURE: 43263500 -390.754 175.701 -78.3891 351.485 -279.683 134.214 11.8242 159.324 -925.221 PRESSAVG: 43263500 31.6053 -12.1155 -31.192 -12.1155 -5.44541 -37.1053 -31.192 -37.1053 18.2296 GPRESSAVG: 43263500 32.7829 -12.4123 -28.5334 -13.4248 -4.52724 -37.8066 -33.7348 -39.5143 19.0578 TIMING: 43263500 CPU: 18842.9, 0.00891112/step Wall: 18842.9, 0.00891112/step, 16.6749 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43263500 1864.5136 10384.3428 6870.2494 81.5371 -67391.8804 -885.1372 0.0000 0.0000 22074.2909 -27002.0838 311.9430 -49076.3747 -26826.2862 311.8406 -553.7161 -531.8859 310094.1901 14.7965 15.7711 PRESSURE: 43264000 4.32304 -344.929 243.594 -344.929 -746.02 -350.923 243.594 -350.923 -372.757 GPRESSURE: 43264000 45.603 -374.538 247.853 -295.054 -824.217 -254.198 289.001 -333.206 -308.165 PRESSAVG: 43264000 -55.2087 -49.213 78.1689 -49.213 31.737 -41.5273 78.1689 -41.5273 37.657 GPRESSAVG: 43264000 -55.8837 -48.9601 76.2514 -49.3234 30.7843 -40.3023 79.6823 -40.7896 38.223 TIMING: 43264000 CPU: 18847.3, 0.00891491/step Wall: 18847.3, 0.00891491/step, 16.6808 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43264000 1829.6896 10395.7025 6913.8280 84.0455 -67286.7981 -940.0361 0.0000 0.0000 21976.1075 -27027.4610 310.5555 -49003.5686 -26857.9293 311.8105 -371.4848 -362.2599 311167.9863 4.7284 4.3745 PRESSURE: 43264500 -35.1637 319.873 130.862 319.873 -142.274 -202.798 130.862 -202.798 139.079 GPRESSURE: 43264500 -179.235 238.595 182.875 370.922 -99.4817 -406.39 107.767 138.341 301.271 PRESSAVG: 43264500 -15.0607 25.1592 7.26965 25.1592 22.5119 43.8199 7.26965 43.8199 24.1252 GPRESSAVG: 43264500 -14.9607 25.5544 8.3316 26.1603 22.1546 42.8058 5.47102 43.452 24.6062 TIMING: 43264500 CPU: 18851.8, 0.00891972/step Wall: 18851.8, 0.00891972/step, 16.6885 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43264500 1817.0024 10401.9475 6849.7053 91.3503 -67812.1311 -549.0889 0.0000 0.0000 22004.5063 -27196.7082 310.9568 -49201.2145 -27025.6080 310.2816 -12.7863 7.5179 311188.2755 10.5255 10.6000 LDB: ============= START OF LOAD BALANCING ============== 18853.7 LDB: ============== END OF LOAD BALANCING =============== 18853.7 LDB: =============== DONE WITH MIGRATION ================ 18853.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18854.1 LDB: Largest compute 2510 load 0.038251 is 12.7% of average load 0.302251 LDB: Average compute 0.011350 is 3.8% of average load 0.302251 LDB: TIME 18854.1 LOAD: AVG 0.302251 MAX 0.326332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18854.1 LOAD: AVG 0.302251 MAX 0.326332 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18854.1 LOAD: AVG 0.302251 MAX 0.319843 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18854.1 LDB: =============== DONE WITH MIGRATION ================ 18854.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43265000 WRITING COORDINATES TO RESTART FILE AT STEP 43265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43265000 -305.033 -56.4732 -56.8649 -56.4732 -767.084 125.798 -56.8649 125.798 -356.414 GPRESSURE: 43265000 -345.409 24.7596 -83.532 -25.7539 -732.435 68.6236 -21.0993 -56.4403 -319.813 PRESSAVG: 43265000 -33.2176 49.1745 -16.5873 49.1745 9.10123 31.5245 -16.5873 31.5245 4.92373 GPRESSAVG: 43265000 -33.6392 49.8343 -16.8352 48.7262 10.6256 32.1337 -14.1191 32.444 5.89384 TIMING: 43265000 CPU: 18856.3, 0.00903516/step Wall: 18856.3, 0.00903516/step, 16.9033 hours remaining, 3726.070312 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: 43265000 1885.6636 10296.8150 6807.0050 75.1658 -67763.7409 -881.3615 0.0000 0.0000 21901.2855 -27679.1675 309.4981 -49580.4530 -27486.9530 309.1096 -476.1770 -465.8855 310596.3101 -6.3976 -5.7066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43265000 PRESSURE: 43265500 -246.489 -70.025 123.779 -70.025 -207.503 166.801 123.779 166.801 -286.473 GPRESSURE: 43265500 -156.346 104.96 106.077 69.6961 -345.569 181.303 98.4811 96.4139 -208.964 PRESSAVG: 43265500 6.13375 25.7605 6.33491 25.7605 -27.7761 38.0294 6.33491 38.0294 8.62347 GPRESSAVG: 43265500 5.76808 27.0464 8.18018 23.8207 -29.0098 36.8815 7.50178 35.4201 8.90737 TIMING: 43265500 CPU: 18860.8, 0.00893829/step Wall: 18860.8, 0.00893829/step, 16.7208 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43265500 1787.2694 10457.1554 6972.7054 98.7787 -67854.2132 -774.1185 0.0000 0.0000 21781.8245 -27530.5983 307.8100 -49312.4228 -27364.6431 308.5547 -246.8219 -236.9600 311023.8337 -4.3396 -4.7781 PRESSURE: 43266000 137.064 327.009 168.402 327.009 38.4598 147.246 168.402 147.246 -38.1252 GPRESSURE: 43266000 217.839 373.21 119.078 321.856 1.57374 4.01431 62.5998 280.126 -43.948 PRESSAVG: 43266000 14.2282 64.869 -5.60419 64.869 -27.9634 -6.06186 -5.60419 -6.06186 4.80286 GPRESSAVG: 43266000 13.9062 63.8232 -6.04669 64.5087 -29.3372 -4.97404 -5.32998 -3.35302 3.33142 TIMING: 43266000 CPU: 18865.3, 0.0089622/step Wall: 18865.3, 0.0089622/step, 16.7643 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43266000 1897.5075 10381.5657 6861.7843 86.7317 -67864.3396 -667.1270 0.0000 0.0000 21805.6591 -27498.2183 308.1468 -49303.8774 -27332.1822 309.6069 45.7997 58.4881 309844.8072 -2.9774 -4.0332 LDB: ============= START OF LOAD BALANCING ============== 18868.1 LDB: ============== END OF LOAD BALANCING =============== 18868.1 LDB: =============== DONE WITH MIGRATION ================ 18868.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18868.5 LDB: Largest compute 2942 load 0.037706 is 12.5% of average load 0.301628 LDB: Average compute 0.011418 is 3.8% of average load 0.301628 LDB: TIME 18868.5 LOAD: AVG 0.301628 MAX 0.323121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18868.5 LOAD: AVG 0.301628 MAX 0.323121 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18868.5 LOAD: AVG 0.301628 MAX 0.318601 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18868.5 LDB: =============== DONE WITH MIGRATION ================ 18868.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43266500 778.852 -308.363 80.4392 -308.363 198.508 131.605 80.4392 131.605 594.526 GPRESSURE: 43266500 853.474 -72.4676 158.215 -299.25 198.05 252.929 302.351 -209.822 579.672 PRESSAVG: 43266500 43.0638 47.5829 18.8382 47.5829 -52.5007 59.5982 18.8382 59.5982 -0.144862 GPRESSAVG: 43266500 42.0859 46.3803 20.3749 48.1021 -52.5777 60.4403 18.7807 58.8014 -1.30708 TIMING: 43266500 CPU: 18869.7, 0.00891209/step Wall: 18869.7, 0.00891209/step, 16.6693 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43266500 1812.2780 10351.6331 6811.4985 82.1012 -67604.6177 -648.9368 0.0000 0.0000 22142.0012 -27054.0425 312.8998 -49196.0437 -26885.2343 310.3016 523.9621 543.7321 309251.9887 -3.1939 -3.9330 PRESSURE: 43267000 -289.344 -202.89 7.54014 -202.89 -203.53 -157.695 7.54014 -157.695 -195.153 GPRESSURE: 43267000 -154.229 -152.414 -83.8385 -164.596 -286.466 -242.682 102.437 28.841 -258.289 PRESSAVG: 43267000 28.3055 -79.2763 31.5105 -79.2763 -43.4969 -22.7075 31.5105 -22.7075 35.3161 GPRESSAVG: 43267000 27.0289 -79.0946 30.4988 -78.5004 -43.3087 -22.4559 30.0318 -22.1044 34.3823 TIMING: 43267000 CPU: 18874.2, 0.00893941/step Wall: 18874.2, 0.00893941/step, 16.7192 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43267000 1883.4593 10494.0368 6900.3637 75.8436 -67511.7308 -744.3641 0.0000 0.0000 21928.0317 -26974.3599 309.8761 -48902.3916 -26809.5590 312.2092 -229.3422 -232.9948 311084.8715 6.7082 6.0341 PRESSURE: 43267500 3.54938 -178.316 -524.383 -178.316 -169.043 -63.0463 -524.383 -63.0463 47.9065 GPRESSURE: 43267500 100.419 -82.1723 -622.738 -110.926 -77.7079 141.793 -203.96 -30.2985 -32.0568 PRESSAVG: 43267500 35.0769 1.69977 -5.94848 1.69977 -21.2477 -49.449 -5.94848 -49.449 -10.1785 GPRESSAVG: 43267500 34.054 2.31161 -3.55573 3.60884 -20.9732 -50.7075 -7.44375 -47.6486 -10.7206 TIMING: 43267500 CPU: 18878.7, 0.00896063/step Wall: 18878.7, 0.00896063/step, 16.7576 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43267500 1867.4446 10221.7078 6815.8421 83.7774 -67216.6470 -964.4690 0.0000 0.0000 21948.7374 -27243.6068 310.1687 -49192.3442 -27072.5655 310.7600 -39.1957 -3.1151 309807.4383 1.2169 0.7867 LDB: ============= START OF LOAD BALANCING ============== 18882.4 LDB: ============== END OF LOAD BALANCING =============== 18882.4 LDB: =============== DONE WITH MIGRATION ================ 18882.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18882.8 LDB: Largest compute 2581 load 0.037887 is 12.6% of average load 0.301880 LDB: Average compute 0.011366 is 3.8% of average load 0.301880 LDB: TIME 18882.8 LOAD: AVG 0.30188 MAX 0.31982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18882.8 LOAD: AVG 0.30188 MAX 0.31982 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18882.8 LOAD: AVG 0.30188 MAX 0.31982 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18882.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18882.8 PRESSURE: 43268000 -193.429 -325.309 435.058 -325.309 146.742 -167.792 435.058 -167.792 -173.047 GPRESSURE: 43268000 -248.143 -321.159 258.456 -345.279 233.679 -142.81 462.091 21.8159 -59.6193 PRESSAVG: 43268000 -18.6201 -1.8498 37.8001 -1.8498 6.70297 27.4949 37.8001 27.4949 12.1134 GPRESSAVG: 43268000 -19.6172 -3.52828 36.3399 -1.75456 4.62559 29.0122 38.2595 26.5868 12.1165 TIMING: 43268000 CPU: 18883.2, 0.00899338/step Wall: 18883.2, 0.00899338/step, 16.8176 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43268000 1837.9341 10347.0375 6827.7917 89.5948 -67631.8187 -548.6497 0.0000 0.0000 21831.1211 -27246.9892 308.5066 -49078.1103 -27078.4899 310.1731 -73.2447 -24.6944 310706.2927 0.0654 -0.9584 PRESSURE: 43268500 653.49 469.529 102.605 469.529 145.955 48.0358 102.605 48.0358 132.472 GPRESSURE: 43268500 751.832 263.582 96.3484 497.752 293.064 8.65593 -189.401 -84.0976 -48.7226 PRESSAVG: 43268500 -42.6273 43.0754 -7.22119 43.0754 26.2447 37.0245 -7.22119 37.0245 -13.8907 GPRESSAVG: 43268500 -43.3924 42.7825 -6.80141 44.1594 27.7609 36.789 -7.51706 36.3875 -14.0303 TIMING: 43268500 CPU: 18887.6, 0.00896002/step Wall: 18887.6, 0.00896002/step, 16.754 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43268500 1867.6877 10401.0848 6847.5080 83.2688 -67676.6812 -623.5273 0.0000 0.0000 21871.2788 -27229.3804 309.0741 -49100.6592 -27051.2365 309.7361 310.6388 332.0578 311816.1053 -10.0911 -9.8873 PRESSURE: 43269000 -254.478 302.643 -198.099 302.643 -185.715 -103.863 -198.099 -103.863 -12.5576 GPRESSURE: 43269000 -120.494 334.755 -292.019 235.33 -337.279 -48.9842 -60.9687 -21.3228 79.0296 PRESSAVG: 43269000 11.3888 40.6431 -22.2124 40.6431 -50.0998 -13.0797 -22.2124 -13.0797 12.3844 GPRESSAVG: 43269000 12.0501 40.4216 -24.4472 40.7084 -50.1168 -11.9523 -22.1382 -14.3786 11.2088 TIMING: 43269000 CPU: 18892.1, 0.00894524/step Wall: 18892.1, 0.00894524/step, 16.7251 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43269000 1881.2582 10358.4560 6872.3924 86.6659 -67663.3470 -746.1414 0.0000 0.0000 21953.9080 -27256.8081 310.2418 -49210.7160 -27083.2044 309.8377 -150.9168 -126.2481 311124.4584 -8.7755 -8.9526 LDB: ============= START OF LOAD BALANCING ============== 18896.8 LDB: ============== END OF LOAD BALANCING =============== 18896.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18896.8 LDB: ============= START OF LOAD BALANCING ============== 18897.1 LDB: Largest compute 2615 load 0.038218 is 12.6% of average load 0.302358 LDB: Average compute 0.011366 is 3.8% of average load 0.302358 LDB: TIME 18897.1 LOAD: AVG 0.302358 MAX 0.32354 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18897.1 LOAD: AVG 0.302358 MAX 0.32354 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18897.1 LOAD: AVG 0.302358 MAX 0.320377 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18897.1 LDB: =============== DONE WITH MIGRATION ================ 18897.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43269500 157.034 104.266 222.374 104.266 -204.045 -283 222.374 -283 633.975 GPRESSURE: 43269500 291.831 -17.7464 164.38 243.985 -204.445 -221.541 320.174 -308.329 578.731 PRESSAVG: 43269500 40.1148 16.7781 6.89771 16.7781 -32.7904 -61.268 6.89771 -61.268 2.33041 GPRESSAVG: 43269500 40.4131 16.7119 6.85564 17.2392 -33.3601 -62.466 7.4805 -62.1733 3.29684 TIMING: 43269500 CPU: 18896.6, 0.008993/step Wall: 18896.6, 0.008993/step, 16.8132 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43269500 1878.9231 10327.8238 6897.9280 76.2802 -67859.6249 -603.1432 0.0000 0.0000 22154.2967 -27127.5164 313.0736 -49281.8131 -26952.3877 310.6226 195.6543 222.0388 310533.1879 3.2183 3.4500 WRITING COORDINATES TO DCD FILE AT STEP 43270000 WRITING COORDINATES TO RESTART FILE AT STEP 43270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43270000 -19.3829 155.489 -273.631 155.489 -287.772 133.12 -273.631 133.12 -524.595 GPRESSURE: 43270000 -155.272 28.0007 -236.936 200.965 -150.203 33.3227 -227.626 234.304 -520.296 PRESSAVG: 43270000 37.2329 56.3658 21.2911 56.3658 -58.2957 18.351 21.2911 18.351 18.403 GPRESSAVG: 43270000 37.8558 56.9406 21.4693 56.0512 -55.6171 17.8113 21.7364 18.1715 20.218 TIMING: 43270000 CPU: 18901.1, 0.00896586/step Wall: 18901.1, 0.00896586/step, 16.7612 hours remaining, 3726.070312 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: 43270000 1882.9849 10484.1909 6897.5579 84.8265 -67507.1701 -895.0966 0.0000 0.0000 21940.4335 -27112.2731 310.0513 -49052.7066 -26941.0621 310.9218 -277.2500 -275.2568 311055.0869 -0.8866 0.8189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43270000 PRESSURE: 43270500 102.584 -91.1731 -177.228 -91.1731 49.8802 -89.6132 -177.228 -89.6132 -492.07 GPRESSURE: 43270500 163.129 -6.16945 -160.04 -143.953 47.2251 -176.856 -133.313 107.138 -476.556 PRESSAVG: 43270500 -12.1425 24.6924 14.5658 24.6924 21.9019 -20.9969 14.5658 -20.9969 -24.5484 GPRESSAVG: 43270500 -11.7441 23.8428 15.0922 27.0325 20.309 -20.0005 14.3646 -20.8921 -24.9271 TIMING: 43270500 CPU: 18905.6, 0.00899465/step Wall: 18905.6, 0.00899465/step, 16.8138 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43270500 1879.1195 10362.3568 6826.1774 72.8602 -67565.9363 -724.7395 0.0000 0.0000 21894.5500 -27255.6120 309.4029 -49150.1620 -27097.2111 311.2647 -113.2021 -88.7341 310219.9283 -4.9296 -5.4540 LDB: ============= START OF LOAD BALANCING ============== 18911.1 LDB: ============== END OF LOAD BALANCING =============== 18911.1 LDB: =============== DONE WITH MIGRATION ================ 18911.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18911.5 LDB: Largest compute 2520 load 0.038955 is 12.9% of average load 0.302938 LDB: Average compute 0.011407 is 3.8% of average load 0.302938 LDB: TIME 18911.5 LOAD: AVG 0.302938 MAX 0.333276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18911.5 LOAD: AVG 0.302938 MAX 0.333276 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18911.5 LOAD: AVG 0.302938 MAX 0.320988 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18911.5 LDB: =============== DONE WITH MIGRATION ================ 18911.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43271000 -227.483 -140.499 -209.05 -140.499 -700.571 -94.2256 -209.05 -94.2256 -344.405 GPRESSURE: 43271000 -362.452 -291.228 -441.189 -186.486 -575.606 -149.439 -245.336 290.276 -308.527 PRESSAVG: 43271000 -11.0021 67.4171 -32.6497 67.4171 -56.1282 3.13205 -32.6497 3.13205 -18.1109 GPRESSAVG: 43271000 -10.9175 68.3125 -33.8644 67.4404 -54.8311 1.85489 -33.7878 4.88015 -17.5518 TIMING: 43271000 CPU: 18910.1, 0.00899926/step Wall: 18910.1, 0.00899926/step, 16.8211 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43271000 1936.2912 10291.6043 6921.1707 107.3574 -67258.7466 -1024.0471 0.0000 0.0000 21905.9591 -27120.4110 309.5642 -49026.3700 -26953.1262 311.6985 -424.1531 -415.5283 309993.0991 -28.4138 -27.7668 PRESSURE: 43271500 -451.62 398.896 560.12 398.896 479.917 -209.264 560.12 -209.264 298.258 GPRESSURE: 43271500 -223.022 471.162 531.571 226.286 373.114 -154.451 255.023 -125.096 198.268 PRESSAVG: 43271500 43.5449 79.4091 -43.6245 79.4091 19.3907 3.4055 -43.6245 3.4055 -31.2415 GPRESSAVG: 43271500 47.4766 80.2105 -43.4314 77.9823 18.121 3.20671 -46.0956 2.87846 -31.8941 TIMING: 43271500 CPU: 18914.5, 0.00890008/step Wall: 18914.5, 0.00890008/step, 16.6345 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43271500 1891.1605 10249.0003 6834.3531 82.5320 -67668.1405 -674.0189 0.0000 0.0000 22069.9596 -27215.1539 311.8817 -49285.1135 -27040.0015 311.8701 108.8515 116.1202 310226.4927 10.5647 11.2345 PRESSURE: 43272000 -4.28498 -176.939 298.702 -176.939 65.8538 -320.133 298.702 -320.133 -94.4511 GPRESSURE: 43272000 46.4612 -50.4366 220.432 -82.5803 83.1915 -269.369 345.95 -216.157 -29.1046 PRESSAVG: 43272000 -0.997022 37.6852 -4.71282 37.6852 23.3177 20.7126 -4.71282 20.7126 -14.0638 GPRESSAVG: 43272000 -2.82221 37.1963 -4.19496 35.6643 21.8449 20.6863 -4.11777 18.9097 -13.2504 TIMING: 43272000 CPU: 18919, 0.0089469/step Wall: 18919, 0.0089469/step, 16.7208 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43272000 1826.2879 10346.1958 6869.9889 94.1176 -67499.8392 -733.2872 0.0000 0.0000 22137.3569 -26959.1792 312.8342 -49096.5361 -26779.7542 311.5904 -10.9607 33.5160 311092.0315 2.7523 1.9241 PRESSURE: 43272500 678.063 193.643 70.7931 193.643 355.673 -287.545 70.7931 -287.545 853.901 GPRESSURE: 43272500 668.291 41.478 -102.566 103.463 535.453 -288.352 91.7787 -286.871 772.003 PRESSAVG: 43272500 26.2644 48.0515 -16.8017 48.0515 -35.5612 3.14668 -16.8017 3.14668 21.5795 GPRESSAVG: 43272500 26.4612 48.1543 -16.7163 47.8869 -36.2455 4.59002 -17.9908 4.04992 22.5218 TIMING: 43272500 CPU: 18923.5, 0.00892731/step Wall: 18923.5, 0.00892731/step, 16.6829 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43272500 1839.2722 10295.3704 6855.6555 76.8242 -67501.1039 -699.0397 0.0000 0.0000 22185.9087 -26947.1127 313.5203 -49133.0213 -26771.0024 312.1651 629.2125 658.5824 310935.1773 4.0942 4.2458 LDB: ============= START OF LOAD BALANCING ============== 18925.4 LDB: ============== END OF LOAD BALANCING =============== 18925.4 LDB: =============== DONE WITH MIGRATION ================ 18925.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18925.8 LDB: Largest compute 2528 load 0.037772 is 12.5% of average load 0.301732 LDB: Average compute 0.011377 is 3.8% of average load 0.301732 LDB: TIME 18925.8 LOAD: AVG 0.301732 MAX 0.329835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18925.8 LOAD: AVG 0.301732 MAX 0.329835 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18925.8 LOAD: AVG 0.301732 MAX 0.317813 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18925.8 LDB: =============== DONE WITH MIGRATION ================ 18925.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43273000 402.011 -127.123 242.121 -127.123 178.832 -19.0292 242.121 -19.0292 -134.406 GPRESSURE: 43273000 153.466 -65.9347 242 -83.0367 296.422 8.56346 218.605 63.598 42.9751 PRESSAVG: 43273000 75.1328 13.1859 45.9516 13.1859 -20.9306 42.9732 45.9516 42.9732 -24.2386 GPRESSAVG: 43273000 71.9656 12.5818 45.6778 12.926 -20.3881 44.3122 46.8525 40.8682 -23.7009 TIMING: 43273000 CPU: 18927.9, 0.00892747/step Wall: 18927.9, 0.00892747/step, 16.682 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43273000 1919.7092 10285.7515 6863.1505 89.6725 -67596.3974 -571.1339 0.0000 0.0000 21952.1807 -27057.0669 310.2174 -49009.2476 -26883.8390 312.1844 148.8127 164.2876 310057.1178 9.9879 9.2922 PRESSURE: 43273500 -159.07 -128.089 -420.393 -128.089 370.453 225.074 -420.393 225.074 -86.9084 GPRESSURE: 43273500 -180.645 -111.559 -211.155 -37.6089 399.649 -18.3376 -346.855 156.943 32.6654 PRESSAVG: 43273500 55.7156 -41.7993 10.9754 -41.7993 17.5859 -12.6879 10.9754 -12.6879 5.09522 GPRESSAVG: 43273500 54.5372 -40.7857 11.3017 -42.6258 17.6057 -13.9506 10.5123 -10.9408 4.76521 TIMING: 43273500 CPU: 18932.4, 0.00894924/step Wall: 18932.4, 0.00894924/step, 16.7214 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43273500 1869.7927 10469.3637 6857.2762 86.5469 -67823.5099 -520.2408 0.0000 0.0000 22231.3044 -26829.4667 314.1618 -49060.7712 -26656.6862 312.6573 41.4915 83.8898 309471.2994 26.1322 25.6360 PRESSURE: 43274000 598.166 -308.03 600.836 -308.03 -86.3676 109.795 600.836 109.795 511.295 GPRESSURE: 43274000 496.763 -299.61 624.63 -343.88 186.741 42.6502 473.703 155.501 360.737 PRESSAVG: 43274000 -25.4153 -37.6922 12.3555 -37.6922 -2.82464 -83.6235 12.3555 -83.6235 9.90389 GPRESSAVG: 43274000 -24.2474 -37.4052 11.8427 -38.341 -2.23217 -84.2197 13.5203 -82.9979 8.66801 TIMING: 43274000 CPU: 18936.9, 0.0089153/step Wall: 18936.9, 0.0089153/step, 16.6568 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43274000 1885.5330 10364.8579 6844.5716 84.3839 -67776.6512 -518.3627 0.0000 0.0000 21927.0135 -27188.6542 309.8617 -49115.6677 -27013.6394 311.2654 341.0309 348.0802 310572.2543 -6.1120 -5.9372 LDB: ============= START OF LOAD BALANCING ============== 18939.7 LDB: ============== END OF LOAD BALANCING =============== 18939.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18939.7 LDB: ============= START OF LOAD BALANCING ============== 18940.1 LDB: Largest compute 2511 load 0.037526 is 12.5% of average load 0.301096 LDB: Average compute 0.011370 is 3.8% of average load 0.301096 LDB: TIME 18940.1 LOAD: AVG 0.301096 MAX 0.32772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18940.1 LOAD: AVG 0.301096 MAX 0.32772 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18940.1 LOAD: AVG 0.301096 MAX 0.319094 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18940.1 LDB: =============== DONE WITH MIGRATION ================ 18940.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43274500 -7.8692 -196.552 287.301 -196.552 -321.263 -340.158 287.301 -340.158 139.451 GPRESSURE: 43274500 -51.3221 -150.533 333.401 -226.962 -133.271 -423.021 422.091 -317.717 10.437 PRESSAVG: 43274500 4.35135 33.1137 -66.7178 33.1137 36.0975 -75.6809 -66.7178 -75.6809 11.8966 GPRESSAVG: 43274500 3.45609 33.2129 -66.2925 31.6704 36.7072 -72.8927 -65.1529 -77.2181 12.5245 TIMING: 43274500 CPU: 18941.4, 0.00901389/step Wall: 18941.4, 0.00901389/step, 16.8397 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43274500 1868.5263 10357.2853 6854.7031 78.1290 -67643.0025 -809.5335 0.0000 0.0000 21867.0314 -27426.8610 309.0141 -49293.8924 -27264.3818 309.7042 -63.2272 -58.0520 310204.6544 17.4485 17.5626 WRITING COORDINATES TO DCD FILE AT STEP 43275000 WRITING COORDINATES TO RESTART FILE AT STEP 43275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43275000 243.448 208.284 78.8004 208.284 -521.054 -86.7955 78.8004 -86.7955 -24.7645 GPRESSURE: 43275000 365.226 309.231 20.8838 191.164 -487.62 198.655 -58.9175 -129.159 -51.4939 PRESSAVG: 43275000 -6.59933 4.74045 -23.7911 4.74045 32.6075 5.23956 -23.7911 5.23956 6.25321 GPRESSAVG: 43275000 -5.42856 5.49341 -22.9369 5.22875 31.5076 6.1222 -20.7501 5.79685 3.08254 TIMING: 43275000 CPU: 18945.8, 0.00893548/step Wall: 18945.8, 0.00893548/step, 16.692 hours remaining, 3726.070312 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: 43275000 1878.7493 10303.3309 6863.9829 84.6871 -67616.9111 -745.6986 0.0000 0.0000 21930.0272 -27301.8324 309.9043 -49231.8596 -27132.1491 309.8553 -100.7903 -57.9628 310085.3118 10.7538 9.7205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43275000 PRESSURE: 43275500 280.561 -316.959 -108.402 -316.959 -5.20638 -58.2904 -108.402 -58.2904 126.23 GPRESSURE: 43275500 267.493 -388.858 14.9411 -171.215 83.7529 29.0624 -20.293 6.46336 138.787 PRESSAVG: 43275500 31.5605 -2.98552 -8.87037 -2.98552 44.474 -62.2054 -8.87037 -62.2054 1.72935 GPRESSAVG: 43275500 31.7087 -3.12898 -9.22862 -1.22235 43.6204 -62.7553 -7.433 -60.4108 3.06402 TIMING: 43275500 CPU: 18950.3, 0.00888652/step Wall: 18950.3, 0.00888652/step, 16.5993 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43275500 1833.5240 10495.9612 6838.1760 74.7419 -67745.0751 -700.6127 0.0000 0.0000 22060.0167 -27143.2680 311.7412 -49203.2847 -26967.3783 310.8560 133.8617 163.3440 310251.8271 25.9213 26.1311 LDB: ============= START OF LOAD BALANCING ============== 18954 LDB: ============== END OF LOAD BALANCING =============== 18954 LDB: =============== DONE WITH MIGRATION ================ 18954 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18954.4 LDB: Largest compute 139 load 0.037213 is 12.3% of average load 0.301996 LDB: Average compute 0.011381 is 3.8% of average load 0.301996 LDB: TIME 18954.4 LOAD: AVG 0.301996 MAX 0.326363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18954.4 LOAD: AVG 0.301996 MAX 0.326363 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18954.4 LOAD: AVG 0.301996 MAX 0.319549 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18954.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 18954.4 PRESSURE: 43276000 417.162 -118.197 332.623 -118.197 1161.17 336.926 332.623 336.926 1188.72 GPRESSURE: 43276000 640.694 -19.8999 261.07 -160.019 1147.39 258.172 347.868 215.959 1005.84 PRESSAVG: 43276000 -2.91984 -7.61375 5.44609 -7.61375 -25.6987 -40.6222 5.44609 -40.6222 29.2181 GPRESSAVG: 43276000 -1.31903 -7.91168 5.82319 -9.41992 -25.9513 -41.4217 5.65775 -40.9082 28.5785 TIMING: 43276000 CPU: 18954.8, 0.00894358/step Wall: 18954.8, 0.00894358/step, 16.7046 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43276000 1832.9329 10293.5649 6847.2222 76.5154 -67791.9051 -512.2014 0.0000 0.0000 22048.8599 -27205.0111 311.5836 -49253.8710 -27033.5496 311.1624 922.3500 931.3081 309779.6891 0.1998 0.4361 PRESSURE: 43276500 41.2909 106.449 184.655 106.449 277.238 -269.925 184.655 -269.925 -387.67 GPRESSURE: 43276500 180.673 -85.6612 306.63 76.6116 249.756 -141.923 -192.594 -322.576 -422.458 PRESSAVG: 43276500 24.9385 -10.9443 -8.96116 -10.9443 -40.4059 9.92133 -8.96116 9.92133 34.1576 GPRESSAVG: 43276500 25.3675 -9.48482 -8.83285 -8.73455 -40.2202 10.0462 -10.91 13.6207 33.9541 TIMING: 43276500 CPU: 18959.2, 0.00892005/step Wall: 18959.2, 0.00892005/step, 16.6594 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43276500 1843.2946 10335.8978 6849.9781 70.0853 -67679.3956 -678.1547 0.0000 0.0000 21926.8366 -27331.4579 309.8592 -49258.2945 -27158.2950 309.6200 -23.0471 2.6569 311262.6238 6.2301 6.3671 PRESSURE: 43277000 507.906 -220.221 169.463 -220.221 344.064 224.471 169.463 224.471 427.671 GPRESSURE: 43277000 539.482 -218.527 46.402 24.3914 317.303 196.363 142.413 10.8171 496.142 PRESSAVG: 43277000 59.7312 1.62824 -14.9696 1.62824 -53.899 -48.9584 -14.9696 -48.9584 -19.5202 GPRESSAVG: 43277000 61.2329 1.04266 -14.9226 3.97972 -53.1476 -47.3006 -13.5848 -49.6379 -20.1013 TIMING: 43277000 CPU: 18963.7, 0.00893768/step Wall: 18963.7, 0.00893768/step, 16.6911 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43277000 1822.5417 10348.0079 6822.9655 80.2836 -67511.9103 -694.8093 0.0000 0.0000 22012.1711 -27120.7497 311.0651 -49132.9209 -26949.9971 310.9515 426.5470 450.9759 309324.7215 -4.5627 -4.0053 LDB: ============= START OF LOAD BALANCING ============== 18968.3 LDB: ============== END OF LOAD BALANCING =============== 18968.3 LDB: =============== DONE WITH MIGRATION ================ 18968.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18968.7 LDB: Largest compute 2510 load 0.037188 is 12.3% of average load 0.301122 LDB: Average compute 0.011369 is 3.8% of average load 0.301122 LDB: TIME 18968.7 LOAD: AVG 0.301122 MAX 0.332117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18968.7 LOAD: AVG 0.301122 MAX 0.332117 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18968.7 LOAD: AVG 0.301122 MAX 0.318162 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18968.7 LDB: =============== DONE WITH MIGRATION ================ 18968.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43277500 91.5529 149.039 -68.8947 149.039 169.439 93.4378 -68.8947 93.4378 -389.778 GPRESSURE: 43277500 -38.6429 50.0914 -140.197 156.352 204.659 25.5097 111.371 121.839 -230.763 PRESSAVG: 43277500 41.2787 60.8137 -30.3793 60.8137 -71.5665 -81.9304 -30.3793 -81.9304 4.89323 GPRESSAVG: 43277500 40.0496 61.1383 -30.9244 62.0515 -69.6623 -82.8842 -30.8561 -82.9678 7.60772 TIMING: 43277500 CPU: 18968.2, 0.00898937/step Wall: 18968.2, 0.00898937/step, 16.7864 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43277500 1871.3936 10357.8478 6865.4734 84.7757 -67377.0140 -891.6692 0.0000 0.0000 22040.7071 -27048.4857 311.4684 -49089.1928 -26881.9276 310.7474 -42.9289 -21.5824 310244.3422 -8.4649 -7.3350 PRESSURE: 43278000 46.8693 -140.179 211.404 -140.179 -190.584 162.297 211.404 162.297 180.215 GPRESSURE: 43278000 91.0433 -151.966 162.511 -157.273 -64.4878 155.092 136.212 183.376 107.61 PRESSAVG: 43278000 21.0005 -31.0582 -0.0259859 -31.0582 -60.4254 -30.0508 -0.0259858 -30.0508 5.0811 GPRESSAVG: 43278000 21.5638 -30.9369 -2.13048 -31.2728 -59.212 -28.9466 1.69785 -29.6124 4.15894 TIMING: 43278000 CPU: 18972.7, 0.00896082/step Wall: 18972.7, 0.00896082/step, 16.7318 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43278000 1889.8320 10349.3530 6917.1133 80.9335 -67992.4131 -581.8013 0.0000 0.0000 21928.6639 -27408.3186 309.8850 -49336.9826 -27236.0064 310.6386 12.1667 44.7219 310191.3478 -11.4479 -11.1631 PRESSURE: 43278500 68.4349 -269.987 -76.9352 -269.987 -669.323 -126.447 -76.9352 -126.447 -352.634 GPRESSURE: 43278500 -10.1278 -284.871 -24.1281 -352.266 -538.79 -166.857 39.9139 98.8796 -287.093 PRESSAVG: 43278500 69.2927 -23.7835 5.47357 -23.7835 -52.3186 -55.124 5.47357 -55.124 10.2106 GPRESSAVG: 43278500 69.6479 -22.0896 6.43676 -24.2181 -52.9373 -53.9272 3.8449 -53.3997 9.64943 TIMING: 43278500 CPU: 18977.1, 0.00891623/step Wall: 18977.1, 0.00891623/step, 16.6473 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43278500 1837.4547 10330.7629 6849.1686 83.0497 -67581.3264 -833.7573 0.0000 0.0000 22078.2957 -27236.3521 311.9995 -49314.6478 -27053.8148 310.1337 -317.8405 -278.6703 311663.4916 9.0616 8.7867 LDB: ============= START OF LOAD BALANCING ============== 18982.7 LDB: ============== END OF LOAD BALANCING =============== 18982.7 LDB: =============== DONE WITH MIGRATION ================ 18982.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18983 LDB: Largest compute 2744 load 0.035442 is 11.8% of average load 0.299994 LDB: Average compute 0.011342 is 3.8% of average load 0.299994 LDB: TIME 18983 LOAD: AVG 0.299994 MAX 0.327039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18983 LOAD: AVG 0.299994 MAX 0.327039 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18983 LOAD: AVG 0.299994 MAX 0.317693 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18983 LDB: =============== DONE WITH MIGRATION ================ 18983 Info: useSync: 1 useProxySync: 0 PRESSURE: 43279000 -290.002 -214.509 -3.88089 -214.509 -19.1596 -178.552 -3.88089 -178.552 -695.045 GPRESSURE: 43279000 -155.855 -5.83011 -186.516 -158.009 -221.159 -165.177 -79.7965 -38.6999 -578.266 PRESSAVG: 43279000 45.0839 -3.18934 22.1403 -3.18934 -101.867 -15.0202 22.1403 -15.0202 -8.86434 GPRESSAVG: 43279000 44.5248 -5.23652 20.6061 -4.21245 -100.934 -15.985 19.7718 -16.6759 -11.5492 TIMING: 43279000 CPU: 18981.6, 0.00899191/step Wall: 18981.6, 0.00899191/step, 16.7874 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43279000 1866.1123 10286.8230 6878.7578 77.4964 -67625.5621 -733.6219 0.0000 0.0000 22078.9905 -27171.0039 312.0094 -49249.9944 -26998.8549 310.2590 -334.7356 -318.4267 311563.9771 -21.8825 -22.6528 PRESSURE: 43279500 -673.834 -2.18533 234.252 -2.18533 58.908 -71.7871 234.252 -71.7871 466.769 GPRESSURE: 43279500 -649.312 85.9937 388.6 -143.804 21.607 -95.4509 273.66 -264.641 499.515 PRESSAVG: 43279500 10.1092 5.90847 -21.5166 5.90847 10.8011 41.3437 -21.5166 41.3437 -23.7891 GPRESSAVG: 43279500 6.70721 9.07093 -19.1186 6.59604 10.9341 40.5039 -19.6929 39.2953 -23.5639 TIMING: 43279500 CPU: 18986.1, 0.00897919/step Wall: 18986.1, 0.00897919/step, 16.7624 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43279500 1844.8286 10425.2076 6882.4124 85.1529 -67494.8472 -743.5023 0.0000 0.0000 21895.7159 -27105.0320 309.4194 -49000.7480 -26945.2057 310.0437 -49.3859 -42.7299 309645.7424 -0.9596 -1.9742 WRITING COORDINATES TO DCD FILE AT STEP 43280000 WRITING COORDINATES TO RESTART FILE AT STEP 43280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43280000 -63.1291 -163.496 -122.587 -163.496 30.3986 427.088 -122.587 427.088 96.6494 GPRESSURE: 43280000 -187.632 62.7916 54.6097 -215.612 293.092 578.735 10.5672 247.294 1.96321 PRESSAVG: 43280000 17.0817 70.3768 -46.7413 70.3768 18.6966 25.4725 -46.7413 25.4725 6.49113 GPRESSAVG: 43280000 18.3088 70.8924 -48.6979 71.589 19.1318 25.5999 -45.9192 25.9926 6.87237 TIMING: 43280000 CPU: 18990.7, 0.00921039/step Wall: 18990.7, 0.00921039/step, 17.1927 hours remaining, 3726.070312 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: 43280000 1930.4373 10401.6156 6892.5668 79.3512 -67902.2512 -680.2436 0.0000 0.0000 22170.9928 -27107.5311 313.3095 -49278.5238 -26940.4189 311.3493 21.3063 35.8079 309942.3661 14.0898 14.7710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43280000 PRESSURE: 43280500 -228.962 440.97 290.778 440.97 -114.416 154.478 290.778 154.478 -636.772 GPRESSURE: 43280500 -200.342 478.476 337.864 572.2 -55.7833 149.717 141.637 19.1155 -592.115 PRESSAVG: 43280500 22.3876 37.9005 4.31405 37.9005 14.5178 9.71003 4.31405 9.71003 5.3905 GPRESSAVG: 43280500 23.3154 38.018 3.67715 37.9679 12.8567 6.7084 6.32447 11.1365 6.56126 TIMING: 43280500 CPU: 18995.3, 0.00908163/step Wall: 18995.3, 0.00908162/step, 16.9511 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43280500 1923.4306 10444.5500 6942.2977 87.5913 -67817.4153 -761.9315 0.0000 0.0000 22171.3280 -27010.1493 313.3142 -49181.4773 -26836.5173 311.5750 -326.7165 -282.7466 309789.5224 14.0986 14.2445 LDB: ============= START OF LOAD BALANCING ============== 18997.2 LDB: ============== END OF LOAD BALANCING =============== 18997.2 LDB: =============== DONE WITH MIGRATION ================ 18997.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 18997.6 LDB: Largest compute 2566 load 0.037911 is 12.6% of average load 0.301216 LDB: Average compute 0.011372 is 3.8% of average load 0.301216 LDB: TIME 18997.6 LOAD: AVG 0.301216 MAX 0.338268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 18997.6 LOAD: AVG 0.301216 MAX 0.338268 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 18997.6 LOAD: AVG 0.301216 MAX 0.319265 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 18997.6 LDB: =============== DONE WITH MIGRATION ================ 18997.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43281000 267.75 129.94 151.064 129.94 184.747 278.225 151.064 278.225 878.661 GPRESSURE: 43281000 305.751 210.909 218.537 -120.338 360.614 324.873 275.649 343.355 677.345 PRESSAVG: 43281000 -31.1651 -29.5436 15.7314 -29.5436 -10.6153 -54.2562 15.7314 -54.2562 10.4477 GPRESSAVG: 43281000 -31.4288 -29.8568 16.1651 -28.7529 -10.1448 -54.0853 14.4384 -53.9908 9.77533 TIMING: 43281000 CPU: 18999.8, 0.00902833/step Wall: 18999.8, 0.00902833/step, 16.8504 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43281000 1854.8397 10373.5632 6835.6776 86.7870 -67997.5035 -601.2250 0.0000 0.0000 22039.9043 -27407.9567 311.4570 -49447.8610 -27225.1600 311.3597 443.7195 447.9035 310495.9415 -10.4443 -10.5994 PRESSURE: 43281500 -347.395 -213.567 -99.7183 -213.567 143.526 -363.692 -99.7183 -363.692 -410.893 GPRESSURE: 43281500 -312.517 -55.2589 -93.6155 -55.76 201.384 -172.158 89.2184 -268.531 -520.551 PRESSAVG: 43281500 -8.97026 31.5607 43.2118 31.5607 20.4473 -65.3072 43.2118 -65.3072 15.0838 GPRESSAVG: 43281500 -7.35514 30.4531 43.4698 30.894 20.3404 -63.9581 42.1188 -64.5794 15.1376 TIMING: 43281500 CPU: 19004.2, 0.00891305/step Wall: 19004.2, 0.00891305/step, 16.634 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43281500 1861.6444 10439.2484 6813.8917 85.2498 -67978.6309 -537.2759 0.0000 0.0000 22011.0149 -27304.8576 311.0488 -49315.8725 -27137.2454 310.2985 -204.9207 -210.5609 310814.8719 8.8536 9.3743 PRESSURE: 43282000 -40.8636 -176.847 -458.552 -176.847 -35.1415 476.045 -458.552 476.045 -682.718 GPRESSURE: 43282000 -90.3465 -292.793 -446.934 -142.443 207.257 400.709 -317.565 363.327 -760.613 PRESSAVG: 43282000 -64.15 -40.6233 45.1695 -40.6233 -26.4054 -25.1381 45.1695 -25.1381 3.71345 GPRESSAVG: 43282000 -65.4154 -39.7573 42.2816 -40.4855 -24.8317 -25.0586 46.5588 -26.4917 3.3741 TIMING: 43282000 CPU: 19008.7, 0.00899595/step Wall: 19008.7, 0.00899595/step, 16.7874 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43282000 1881.4823 10385.2594 6813.3814 84.1783 -67745.0436 -687.8391 0.0000 0.0000 21860.0265 -27408.5547 308.9151 -49268.5813 -27234.6939 310.7498 -252.9078 -214.5675 309143.4376 -28.9473 -28.9577 LDB: ============= START OF LOAD BALANCING ============== 19011.6 LDB: ============== END OF LOAD BALANCING =============== 19011.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19011.6 LDB: ============= START OF LOAD BALANCING ============== 19011.9 LDB: Largest compute 2505 load 0.037220 is 12.4% of average load 0.301177 LDB: Average compute 0.011338 is 3.8% of average load 0.301177 LDB: TIME 19011.9 LOAD: AVG 0.301177 MAX 0.330128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19011.9 LOAD: AVG 0.301177 MAX 0.330128 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19011.9 LOAD: AVG 0.301177 MAX 0.318842 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19011.9 LDB: =============== DONE WITH MIGRATION ================ 19011.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43282500 -218.256 -82.3658 -263.501 -82.3658 -101.536 -332.683 -263.501 -332.683 -513.117 GPRESSURE: 43282500 -291.842 11.3664 -390.344 -143.563 -6.61429 -298.813 -206.388 -258.041 -396.819 PRESSAVG: 43282500 -21.3641 -10.1496 -1.37079 -10.1496 -38.0486 -32.6247 -1.37079 -32.6247 17.0239 GPRESSAVG: 43282500 -20.4188 -8.78685 0.158089 -10.8151 -37.2133 -33.7813 -3.55843 -30.8296 16.3104 TIMING: 43282500 CPU: 19013.2, 0.00902963/step Wall: 19013.2, 0.00902963/step, 16.849 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43282500 1861.4392 10307.3467 6839.9611 88.1294 -67655.6367 -776.7539 0.0000 0.0000 22077.7438 -27257.7704 311.9917 -49335.5141 -27086.7620 309.5517 -277.6363 -231.7584 311374.4636 -14.1296 -13.7739 PRESSURE: 43283000 -7.97864 -284.916 -200.064 -284.916 -234.271 -152.009 -200.064 -152.009 115.228 GPRESSURE: 43283000 -104.909 -505.967 -300.686 -62.4608 -169.005 -54.0911 -361.799 141.242 221.895 PRESSAVG: 43283000 16.1784 -1.50118 -4.65517 -1.50118 -27.4175 -40.4665 -4.65517 -40.4665 -20.2556 GPRESSAVG: 43283000 16.4737 -2.1857 -5.47224 -3.25764 -28.3007 -39.1137 -1.86471 -42.3162 -20.1438 TIMING: 43283000 CPU: 19017.7, 0.00892257/step Wall: 19017.7, 0.00892258/step, 16.648 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43283000 1897.6941 10413.9974 6852.9644 72.8773 -67705.2042 -605.3222 0.0000 0.0000 21875.5937 -27197.3995 309.1351 -49072.9932 -27028.9861 310.8234 -42.3405 -17.3399 311218.5072 -10.4982 -10.6569 PRESSURE: 43283500 -114.494 -10.4578 -262.566 -10.4578 15.2386 22.2527 -262.566 22.2527 271.47 GPRESSURE: 43283500 36.6601 112.892 -236.327 -26.6054 -78.9509 120.227 -459.36 65.8826 256.285 PRESSAVG: 43283500 -5.38074 -30.9095 -22.6217 -30.9095 -61.366 -92.2814 -22.6217 -92.2814 20.7298 GPRESSAVG: 43283500 -5.38347 -28.9218 -21.138 -31.6116 -60.774 -91.288 -24.64 -94.7009 20.975 TIMING: 43283500 CPU: 19022.2, 0.00894755/step Wall: 19022.2, 0.00894755/step, 16.6934 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43283500 1879.9321 10271.9801 6799.6879 77.1357 -67890.0170 -600.8721 0.0000 0.0000 22205.7428 -27256.4105 313.8006 -49462.1533 -27086.1592 310.9441 57.4048 71.3314 309799.2104 -15.3390 -15.0608 LDB: ============= START OF LOAD BALANCING ============== 19025.9 LDB: ============== END OF LOAD BALANCING =============== 19025.9 LDB: =============== DONE WITH MIGRATION ================ 19025.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19026.3 LDB: Largest compute 2616 load 0.036194 is 12.0% of average load 0.301472 LDB: Average compute 0.011372 is 3.8% of average load 0.301472 LDB: TIME 19026.3 LOAD: AVG 0.301472 MAX 0.326317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19026.3 LOAD: AVG 0.301472 MAX 0.326317 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19026.3 LOAD: AVG 0.301472 MAX 0.319506 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19026.3 LDB: =============== DONE WITH MIGRATION ================ 19026.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43284000 -262.237 351.703 -188.766 351.703 238.913 109.717 -188.766 109.717 481.965 GPRESSURE: 43284000 -216.727 388.288 -51.4479 287.866 313.37 166.625 -334.347 61.042 437.521 PRESSAVG: 43284000 -76.7792 34.0036 21.1489 34.0036 1.97398 -52.1018 21.1489 -52.1018 12.0032 GPRESSAVG: 43284000 -75.7057 34.3579 21.5862 33.7121 1.38451 -54.2607 24.1307 -51.9972 11.6637 TIMING: 43284000 CPU: 19026.7, 0.00902256/step Wall: 19026.7, 0.00902256/step, 16.8321 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43284000 1882.2482 10368.8601 6879.6446 82.5178 -67505.0400 -690.2364 0.0000 0.0000 21802.2290 -27179.7767 308.0983 -48982.0057 -27015.0082 311.0669 152.8805 178.0547 311278.0930 -20.9340 -20.8858 PRESSURE: 43284500 782.591 -229.529 221.091 -229.529 393.819 -159.403 221.091 -159.403 278.666 GPRESSURE: 43284500 565.106 -303.465 374.493 -288.054 621.695 -368.072 225.469 -204.96 286.05 PRESSAVG: 43284500 -26.6773 49.7631 -14.6343 49.7631 21.9827 8.8067 -14.6343 8.8067 34.8692 GPRESSAVG: 43284500 -25.8357 49.4436 -14.1719 49.1115 23.5352 9.20447 -13.0065 7.19618 33.618 TIMING: 43284500 CPU: 19031.2, 0.00897578/step Wall: 19031.2, 0.00897578/step, 16.7436 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43284500 1822.5869 10351.7322 6883.9647 72.8576 -67853.1853 -484.9355 0.0000 0.0000 21965.3779 -27241.6015 310.4038 -49206.9794 -27078.4371 310.8844 485.0254 490.9500 310755.7216 10.0582 10.4392 WRITING COORDINATES TO DCD FILE AT STEP 43285000 WRITING COORDINATES TO RESTART FILE AT STEP 43285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43285000 -440.365 -62.5175 -139.016 -62.5175 -163.649 -7.06663 -139.016 -7.06663 325.357 GPRESSURE: 43285000 -475.446 -73.3119 -96.751 157.986 -82.723 -165.858 -130.903 54.8634 307.403 PRESSAVG: 43285000 -42.1534 -0.695439 46.6829 -0.695439 19.6608 -15.7929 46.6829 -15.7929 -27.0255 GPRESSAVG: 43285000 -41.2021 -2.29971 46.6438 1.19091 20.9586 -16.8303 44.6667 -14.4382 -26.1296 TIMING: 43285000 CPU: 19035.6, 0.00892663/step Wall: 19035.6, 0.00892663/step, 16.6506 hours remaining, 3726.070312 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: 43285000 1886.7447 10455.4672 6898.9659 79.7753 -67839.6496 -530.1698 0.0000 0.0000 22050.8836 -26997.9827 311.6122 -49048.8663 -26836.4037 310.9906 -92.8858 -83.5887 310915.9775 -16.5060 -15.4577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43285000 LDB: ============= START OF LOAD BALANCING ============== 19040.3 LDB: ============== END OF LOAD BALANCING =============== 19040.3 LDB: =============== DONE WITH MIGRATION ================ 19040.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19040.6 LDB: Largest compute 2505 load 0.037187 is 12.3% of average load 0.301616 LDB: Average compute 0.011349 is 3.8% of average load 0.301616 LDB: TIME 19040.6 LOAD: AVG 0.301616 MAX 0.326897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19040.6 LOAD: AVG 0.301616 MAX 0.326897 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19040.7 LOAD: AVG 0.301616 MAX 0.319499 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19040.7 LDB: =============== DONE WITH MIGRATION ================ 19040.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43285500 -189.349 186.231 -183.604 186.231 -337.496 244.835 -183.604 244.835 303.829 GPRESSURE: 43285500 -113.618 82.648 -177.156 113.474 -379.903 122.089 11.1682 25.2278 287.349 PRESSAVG: 43285500 -11.476 27.615 24.3131 27.615 44.0215 -2.34065 24.3131 -2.34065 17.588 GPRESSAVG: 43285500 -10.2509 26.9956 26.1557 26.5336 42.3139 -3.9791 27.1225 -1.75715 16.6755 TIMING: 43285500 CPU: 19040.1, 0.00901843/step Wall: 19040.1, 0.00901843/step, 16.8206 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43285500 1917.9989 10395.0986 6852.7791 80.9095 -67762.3378 -624.7675 0.0000 0.0000 21938.9862 -27201.3329 310.0309 -49140.3191 -27030.1185 311.3588 -74.3386 -68.7242 310741.8163 16.7111 16.2462 PRESSURE: 43286000 297.002 118.326 -126.985 118.326 594.169 299.637 -126.985 299.637 967.063 GPRESSURE: 43286000 367.651 189.486 -86.5072 196.906 564.609 132.693 -186.081 313.448 921.428 PRESSAVG: 43286000 -39.5907 -52.2067 16.3855 -52.2067 42.9595 -8.74077 16.3855 -8.74077 15.7256 GPRESSAVG: 43286000 -39.7728 -53.0955 16.1262 -52.7845 43.4394 -9.2023 17.9988 -9.96003 16.6144 TIMING: 43286000 CPU: 19044.6, 0.00896764/step Wall: 19044.6, 0.00896764/step, 16.7247 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43286000 1869.8072 10389.4925 6884.4822 82.2594 -67804.7264 -385.2072 0.0000 0.0000 21916.2182 -27047.6741 309.7091 -48963.8923 -26884.6609 310.2427 619.4111 617.8961 311155.5803 6.3648 6.7603 PRESSURE: 43286500 91.2373 18.4626 -135.83 18.4626 -127.033 -313.267 -135.83 -313.267 25.86 GPRESSURE: 43286500 -18.2052 1.8924 -243.335 -101.221 -68.6529 -448.299 208.308 -201.287 104.161 PRESSAVG: 43286500 -16.1601 20.651 -29.2355 20.651 62.6437 -72.6641 -29.2355 -72.6641 49.7029 GPRESSAVG: 43286500 -14.435 19.0988 -30.1323 19.4598 62.9581 -72.5106 -29.4254 -70.8058 48.6653 TIMING: 43286500 CPU: 19049.2, 0.00911991/step Wall: 19049.2, 0.00911991/step, 17.0074 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43286500 1872.6288 10254.8806 6879.2103 73.3450 -67600.2805 -778.5547 0.0000 0.0000 21899.6058 -27399.1647 309.4744 -49298.7705 -27221.9532 309.9729 -3.3119 5.7676 309573.0667 32.0621 32.3961 LDB: ============= START OF LOAD BALANCING ============== 19054.8 LDB: ============== END OF LOAD BALANCING =============== 19054.8 LDB: =============== DONE WITH MIGRATION ================ 19054.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19055.1 LDB: Largest compute 2520 load 0.037513 is 12.4% of average load 0.302457 LDB: Average compute 0.011398 is 3.8% of average load 0.302457 LDB: TIME 19055.1 LOAD: AVG 0.302457 MAX 0.322093 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19055.1 LOAD: AVG 0.302457 MAX 0.322093 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19055.1 LOAD: AVG 0.302457 MAX 0.32056 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19055.1 LDB: =============== DONE WITH MIGRATION ================ 19055.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43287000 -151.456 -203.039 38.2012 -203.039 -775.451 111.869 38.2012 111.869 580.847 GPRESSURE: 43287000 -66.458 -138.637 -173.362 -188.939 -742.969 205.126 167.45 -57.4761 473.373 PRESSAVG: 43287000 62.1425 -25.6264 -26.6558 -25.6264 -44.2273 -50.7937 -26.6558 -50.7937 11.0453 GPRESSAVG: 43287000 59.4532 -23.9716 -26.0131 -24.0583 -44.7826 -49.5813 -26.0421 -51.8697 10.5019 TIMING: 43287000 CPU: 19053.7, 0.00907712/step Wall: 19053.7, 0.00907712/step, 16.9263 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43287000 1879.3571 10406.8884 6823.3237 83.7003 -67354.2461 -941.8431 0.0000 0.0000 22032.3698 -27070.4498 311.3505 -49102.8196 -26892.9947 310.0717 -115.3531 -112.0180 311051.3924 9.6535 8.3908 PRESSURE: 43287500 596.078 -91.6771 -617.543 -91.6771 8.00469 119.759 -617.543 119.759 259.809 GPRESSURE: 43287500 499.886 14.2948 -544.001 54.7368 14.345 -25.3364 -410.582 243.668 421.101 PRESSAVG: 43287500 -16.8143 -42.4636 -90.7929 -42.4636 -59.9549 -29.9202 -90.7929 -29.9202 35.0562 GPRESSAVG: 43287500 -16.6178 -43.7465 -89.8114 -42.9408 -58.8156 -31.7903 -89.5899 -28.8731 34.6848 TIMING: 43287500 CPU: 19058.2, 0.00896751/step Wall: 19058.2, 0.00896751/step, 16.7207 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43287500 1852.9327 10300.4682 6862.5492 82.8866 -67338.8413 -766.9669 0.0000 0.0000 21988.6863 -27018.2852 310.7332 -49006.9715 -26837.4649 310.7805 287.9639 311.7772 310842.2316 -13.9043 -13.5829 PRESSURE: 43288000 -271.68 -163.991 -170.822 -163.991 149.911 223.653 -170.822 223.653 -405.867 GPRESSURE: 43288000 -271.624 -65.6017 -158.72 -187.139 68.1224 253.444 -339.261 271.145 -260.612 PRESSAVG: 43288000 1.33415 -31.1977 -14.8018 -31.1977 16.2738 -21.4179 -14.8018 -21.4179 -25.0966 GPRESSAVG: 43288000 1.23739 -31.5972 -16.0047 -32.468 14.8648 -24.1994 -13.4404 -20.5626 -24.6193 TIMING: 43288000 CPU: 19062.7, 0.00899459/step Wall: 19062.7, 0.00899459/step, 16.7699 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43288000 1877.4295 10379.2140 6842.7121 81.0969 -67765.4960 -629.1004 0.0000 0.0000 22202.8162 -27011.3276 313.7592 -49214.1438 -26837.3547 312.0770 -175.8788 -154.7046 311145.3876 -2.4962 -2.8391 PRESSURE: 43288500 53.5392 -19.6652 -222.272 -19.6652 41.3636 136.737 -222.272 136.737 -593.189 GPRESSURE: 43288500 87.0875 -67.1701 67.5253 70.6405 131.728 270.002 -236.059 57.2347 -652.572 PRESSAVG: 43288500 37.186 -37.0585 35.1277 -37.0585 25.6773 7.27855 35.1277 7.27855 -16.9535 GPRESSAVG: 43288500 34.6577 -34.1035 35.1499 -38.288 25.5075 8.02488 34.0716 4.09342 -17.3825 TIMING: 43288500 CPU: 19067.2, 0.00894186/step Wall: 19067.2, 0.00894186/step, 16.6704 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43288500 1879.0382 10444.1521 6848.5682 79.0416 -67437.1231 -656.0580 0.0000 0.0000 22059.3557 -26783.0253 311.7319 -48842.3811 -26613.6785 312.3252 -166.0953 -144.5857 312693.1671 15.3033 14.2609 LDB: ============= START OF LOAD BALANCING ============== 19069.1 LDB: ============== END OF LOAD BALANCING =============== 19069.1 LDB: =============== DONE WITH MIGRATION ================ 19069.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19069.5 LDB: Largest compute 125 load 0.038738 is 12.9% of average load 0.300685 LDB: Average compute 0.011352 is 3.8% of average load 0.300685 LDB: TIME 19069.5 LOAD: AVG 0.300685 MAX 0.330009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19069.5 LOAD: AVG 0.300685 MAX 0.330009 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19069.5 LOAD: AVG 0.300685 MAX 0.318714 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19069.5 LDB: =============== DONE WITH MIGRATION ================ 19069.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43289000 -279.809 -71.5308 -125.77 -71.5308 -109.269 -111.431 -125.77 -111.431 340.933 GPRESSURE: 43289000 -314.687 -127.294 -136.469 -171.396 22.5421 -243.294 -97.2039 -225.182 217.195 PRESSAVG: 43289000 -8.17402 15.5232 63.5473 15.5232 6.84198 32.5736 63.5473 32.5736 3.98144 GPRESSAVG: 43289000 -7.40324 18.0491 64.1592 16.07 7.12119 31.887 61.9928 34.7377 2.70451 TIMING: 43289000 CPU: 19071.7, 0.00898727/step Wall: 19071.7, 0.00898727/step, 16.7538 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43289000 1845.8536 10465.6623 6868.7153 87.0313 -67705.0102 -666.5800 0.0000 0.0000 21953.5492 -27150.7785 310.2367 -49104.3277 -26971.2572 311.6130 -16.0485 -24.9834 310635.3908 0.8831 0.8075 PRESSURE: 43289500 -262.917 -260.004 -200.294 -260.004 -535.973 112.378 -200.294 112.378 -593.231 GPRESSURE: 43289500 -214.595 -76.0675 -242.935 -180.095 -463.863 108.778 -80.9758 112.222 -621.078 PRESSAVG: 43289500 -22.8926 -32.6342 5.0711 -32.6342 -23.7117 -19.5483 5.0711 -19.5483 -16.5064 GPRESSAVG: 43289500 -23.9305 -32.8851 5.49153 -30.4979 -25.3569 -19.7533 7.37395 -19.6757 -16.8841 TIMING: 43289500 CPU: 19076.1, 0.00895578/step Wall: 19076.1, 0.00895578/step, 16.6938 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43289500 1854.3040 10363.0833 6874.0016 85.3895 -67713.3911 -691.3878 0.0000 0.0000 21786.5500 -27441.4505 307.8767 -49228.0006 -27269.7730 309.7287 -464.0401 -433.1789 311088.4890 -21.0369 -22.0572 WRITING COORDINATES TO DCD FILE AT STEP 43290000 WRITING COORDINATES TO RESTART FILE AT STEP 43290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43290000 -342.591 -26.541 -321.038 -26.541 76.1182 35.1395 -321.038 35.1395 -158.439 GPRESSURE: 43290000 -302.658 -93.0983 -147.649 103.875 85.0845 -18.9337 -385.096 281.8 -106.919 PRESSAVG: 43290000 -45.3035 -38.3694 3.23299 -38.3694 40.387 19.9132 3.23299 19.9132 13.3574 GPRESSAVG: 43290000 -45.6886 -39.0785 3.23891 -37.3408 38.4381 19.927 3.72043 18.77 14.2619 TIMING: 43290000 CPU: 19080.7, 0.00912049/step Wall: 19080.7, 0.00912049/step, 16.9996 hours remaining, 3726.070312 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: 43290000 1873.7723 10425.4424 6813.8978 86.5878 -67699.9858 -668.0155 0.0000 0.0000 21784.8028 -27383.4983 307.8520 -49168.3011 -27215.3161 310.1404 -141.6375 -108.1641 310211.7490 2.8136 2.3371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43290000 LDB: ============= START OF LOAD BALANCING ============== 19083.6 LDB: ============== END OF LOAD BALANCING =============== 19083.6 LDB: =============== DONE WITH MIGRATION ================ 19083.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19083.9 LDB: Largest compute 90 load 0.037606 is 12.5% of average load 0.301456 LDB: Average compute 0.011405 is 3.8% of average load 0.301456 LDB: TIME 19083.9 LOAD: AVG 0.301456 MAX 0.325679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19083.9 LOAD: AVG 0.301456 MAX 0.325679 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19083.9 LOAD: AVG 0.301456 MAX 0.318917 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19083.9 LDB: =============== DONE WITH MIGRATION ================ 19083.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43290500 -210.791 113.779 -40.567 113.779 6.18958 -93.2759 -40.567 -93.2759 -118.78 GPRESSURE: 43290500 -28.6994 124.079 -89.0377 186.388 21.4626 -108.497 274.203 -108.239 -289.578 PRESSAVG: 43290500 13.5887 -22.0492 8.49539 -22.0492 15.3406 -25.0698 8.49539 -25.0698 6.24975 GPRESSAVG: 43290500 12.941 -19.6378 9.94903 -21.8122 14.29 -26.652 6.28864 -22.9357 4.4602 TIMING: 43290500 CPU: 19085.2, 0.00900898/step Wall: 19085.2, 0.00900898/step, 16.7905 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43290500 1906.9766 10293.7610 6877.5487 82.9278 -67768.8613 -614.3766 0.0000 0.0000 22131.8020 -27090.2219 312.7557 -49222.0239 -26917.2374 310.3012 -107.7940 -98.9384 309844.5651 11.7263 10.5637 PRESSURE: 43291000 -276.887 73.6892 -146.603 73.6892 -63.0299 -158.477 -146.603 -158.477 -167.62 GPRESSURE: 43291000 -353.053 67.58 -223.681 29.2877 44.4889 -163.285 -261.213 -153.806 -128.127 PRESSAVG: 43291000 3.45842 -25.4108 -42.5687 -25.4108 -14.3545 -21.878 -42.5687 -21.878 -6.37951 GPRESSAVG: 43291000 3.86022 -24.5433 -43.2775 -26.6685 -14.581 -23.8868 -41.8154 -21.3755 -6.97283 TIMING: 43291000 CPU: 19089.7, 0.00895917/step Wall: 19089.7, 0.00895917/step, 16.6964 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43291000 1896.1000 10353.5618 6846.5888 94.3323 -67612.4099 -744.4423 0.0000 0.0000 21981.6382 -27184.6311 310.6336 -49166.2692 -27009.3065 311.1723 -169.1789 -145.5634 310841.6059 -5.7585 -5.8979 PRESSURE: 43291500 -317.908 203.623 -152.586 203.623 -492.24 -65.8557 -152.586 -65.8557 215.044 GPRESSURE: 43291500 -233.773 250.298 -337.856 197.851 -387.027 -20.3994 -63.324 74.415 86.5096 PRESSAVG: 43291500 28.2232 -14.1497 -9.76049 -14.1497 -56.2084 -60.0478 -9.76049 -60.0478 -14.4753 GPRESSAVG: 43291500 27.2366 -12.1825 -8.37221 -12.3635 -56.2349 -58.7549 -10.0786 -59.6757 -14.1274 TIMING: 43291500 CPU: 19094.2, 0.00894122/step Wall: 19094.2, 0.00894122/step, 16.6617 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43291500 1881.5712 10312.4790 6900.4301 74.2822 -67334.9434 -886.0630 0.0000 0.0000 22047.4254 -27004.8186 311.5633 -49052.2440 -26830.4136 310.2017 -198.3677 -178.0969 311206.4042 -14.1535 -14.3753 LDB: ============= START OF LOAD BALANCING ============== 19097.9 LDB: ============== END OF LOAD BALANCING =============== 19097.9 LDB: =============== DONE WITH MIGRATION ================ 19097.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19098.3 LDB: Largest compute 2547 load 0.036970 is 12.3% of average load 0.301014 LDB: Average compute 0.011370 is 3.8% of average load 0.301014 LDB: TIME 19098.3 LOAD: AVG 0.301014 MAX 0.323371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19098.3 LOAD: AVG 0.301014 MAX 0.323371 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19098.3 LOAD: AVG 0.301014 MAX 0.318588 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19098.3 LDB: =============== DONE WITH MIGRATION ================ 19098.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43292000 -197.176 -39.2964 -62.0455 -39.2964 -198.817 34.2927 -62.0455 34.2927 -215.055 GPRESSURE: 43292000 -75.7311 -87.4562 -24.191 24.1034 -178.103 90.2682 -14.2416 187.512 -316.227 PRESSAVG: 43292000 21.6115 -24.3713 -27.2808 -24.3713 42.4733 -67.239 -27.2808 -67.239 -7.83977 GPRESSAVG: 43292000 22.2319 -22.1376 -27.976 -26.8306 43.1812 -68.1121 -27.3344 -67.2397 -7.50349 TIMING: 43292000 CPU: 19098.7, 0.00901728/step Wall: 19098.7, 0.00901728/step, 16.8022 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43292000 1841.6154 10250.4701 6843.7050 80.6967 -67775.7894 -607.8119 0.0000 0.0000 21940.0521 -27427.0619 310.0460 -49367.1140 -27255.8184 309.1671 -203.6826 -190.0201 310539.9056 18.7483 19.3032 PRESSURE: 43292500 411.059 -141.426 108.974 -141.426 -184.584 -95.8758 108.974 -95.8758 178.489 GPRESSURE: 43292500 362.92 -25.4705 -63.1835 106.788 -119.015 -120.875 39.9219 -236.297 173.015 PRESSAVG: 43292500 -1.81339 21.5369 21.2195 21.5369 1.12504 -2.71847 21.2195 -2.71847 17.1053 GPRESSAVG: 43292500 -2.85696 18.4988 20.7041 25.0769 2.02767 -2.69349 21.1228 -1.18123 17.6943 TIMING: 43292500 CPU: 19103.2, 0.00903572/step Wall: 19103.2, 0.00903572/step, 16.8353 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43292500 1845.6896 10418.3424 6838.6023 86.1010 -67726.1276 -672.1520 0.0000 0.0000 22002.3101 -27207.2342 310.9258 -49209.5443 -27036.8604 310.0085 134.9878 138.9731 311059.8806 5.4723 5.6217 PRESSURE: 43293000 -501.592 -82.2422 20.1848 -82.2422 -425.067 -227.579 20.1848 -227.579 321.08 GPRESSURE: 43293000 -523.075 -40.6746 -40.2633 -350.157 -450.746 -154.695 -135.3 -186.582 389.557 PRESSAVG: 43293000 -23.4649 -50.3132 90.8699 -50.3132 23.7643 -19.6172 90.8699 -19.6172 29.7532 GPRESSAVG: 43293000 -24.4124 -50.0617 92.3002 -53.2997 21.0171 -20.2612 91.6931 -19.2261 29.6929 TIMING: 43293000 CPU: 19107.7, 0.00902848/step Wall: 19107.7, 0.00902848/step, 16.8206 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43293000 1889.9078 10459.9899 6867.7355 71.1474 -67775.2896 -553.2850 0.0000 0.0000 21981.4348 -27058.3592 310.6308 -49039.7940 -26884.0769 311.1409 -201.8599 -194.7548 310433.8656 10.0175 8.7659 LDB: ============= START OF LOAD BALANCING ============== 19112.4 LDB: ============== END OF LOAD BALANCING =============== 19112.4 LDB: =============== DONE WITH MIGRATION ================ 19112.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19112.7 LDB: Largest compute 280 load 0.035980 is 11.9% of average load 0.301245 LDB: Average compute 0.011354 is 3.8% of average load 0.301245 LDB: TIME 19112.7 LOAD: AVG 0.301245 MAX 0.326251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19112.7 LOAD: AVG 0.301245 MAX 0.326251 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19112.7 LOAD: AVG 0.301245 MAX 0.318914 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19112.7 LDB: =============== DONE WITH MIGRATION ================ 19112.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43293500 -190.543 69.269 502.601 69.269 -6.80004 -207.608 502.601 -207.608 -200.667 GPRESSURE: 43293500 -303.13 -69.9629 461.45 -165.66 96.5963 -192.605 362.92 -75.2211 -157.548 PRESSAVG: 43293500 16.489 25.413 10.5173 25.413 -6.51956 24.1072 10.5173 24.1072 13.3175 GPRESSAVG: 43293500 17.3921 22.5588 10.7343 27.1473 -5.22807 22.8654 9.42081 23.0014 14.146 TIMING: 43293500 CPU: 19112.2, 0.00901114/step Wall: 19112.2, 0.00901114/step, 16.787 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43293500 1864.7606 10402.6000 6846.2913 77.9930 -67471.9753 -781.8483 0.0000 0.0000 21884.3065 -27177.8721 309.2582 -49062.1786 -27009.6058 311.6354 -132.6700 -121.3606 311748.8282 7.7623 8.7700 PRESSURE: 43294000 144.847 -30.7006 141.894 -30.7006 -13.9647 -5.59576 141.894 -5.59576 116.845 GPRESSURE: 43294000 6.05917 -130.95 154.176 -55.9472 148.201 264.688 77.0382 -39.5112 149.363 PRESSAVG: 43294000 -29.2904 -62.5957 86.8207 -62.5957 36.6901 -34.0749 86.8207 -34.0749 3.57592 GPRESSAVG: 43294000 -28.4663 -64.9148 84.7961 -63.1381 37.7653 -33.4369 86.2713 -34.3238 4.56858 TIMING: 43294000 CPU: 19116.7, 0.00894302/step Wall: 19116.7, 0.00894302/step, 16.6589 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43294000 1841.1647 10492.2045 6843.7932 75.7969 -67829.9796 -673.1515 0.0000 0.0000 22002.8208 -27247.3511 310.9330 -49250.1719 -27072.1221 309.6781 82.5758 101.2076 310770.7537 3.6585 4.6225 PRESSURE: 43294500 306.609 -140.862 -117.66 -140.862 95.5874 200.959 -117.66 200.959 90.7472 GPRESSURE: 43294500 365.489 -180.33 -159.892 -38.8362 96.6186 240.99 -110.251 180.1 112.74 PRESSAVG: 43294500 80.8953 5.06239 4.93966 5.06239 -41.6434 -3.05988 4.93966 -3.05988 -5.0499 GPRESSAVG: 43294500 78.9794 8.30784 4.8705 7.16232 -41.8788 -3.34066 5.01626 -1.26732 -5.03322 TIMING: 43294500 CPU: 19121.2, 0.00896334/step Wall: 19121.2, 0.00896334/step, 16.6955 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43294500 1903.3230 10443.4817 6822.6202 84.8271 -67580.2570 -724.6455 0.0000 0.0000 22109.0433 -26941.6072 312.4341 -49050.6505 -26775.4610 310.9168 164.3144 191.6158 311378.3509 11.4007 10.6891 LDB: ============= START OF LOAD BALANCING ============== 19126.7 LDB: ============== END OF LOAD BALANCING =============== 19126.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19126.7 LDB: ============= START OF LOAD BALANCING ============== 19127.1 LDB: Largest compute 93 load 0.037235 is 12.4% of average load 0.301454 LDB: Average compute 0.011373 is 3.8% of average load 0.301454 LDB: TIME 19127.1 LOAD: AVG 0.301454 MAX 0.323963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19127.1 LOAD: AVG 0.301454 MAX 0.323963 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19127.1 LOAD: AVG 0.301454 MAX 0.319518 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19127.1 LDB: =============== DONE WITH MIGRATION ================ 19127.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43295000 WRITING COORDINATES TO RESTART FILE AT STEP 43295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43295000 735.675 196.157 -58.1289 196.157 563.213 -185.73 -58.1289 -185.73 363.471 GPRESSURE: 43295000 725.047 84.7968 28.8905 170.059 577.71 30.2841 68.8078 -66.6097 487.891 PRESSAVG: 43295000 -4.84411 -5.68742 38.7728 -5.68742 -21.6852 15.0572 38.7728 15.0572 10.2638 GPRESSAVG: 43295000 -5.86391 -7.51447 39.1671 -7.31355 -22.1577 17.0381 37.8066 15.0831 9.67791 TIMING: 43295000 CPU: 19125.7, 0.00906825/step Wall: 19125.7, 0.00906826/step, 16.8896 hours remaining, 3726.070312 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: 43295000 1855.0653 10438.7558 6848.2494 81.4104 -67839.9721 -564.3221 0.0000 0.0000 21899.3117 -27281.5017 309.4702 -49180.8134 -27118.2027 310.5312 554.1200 596.8825 310528.7154 -5.4218 -6.1146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43295000 PRESSURE: 43295500 279.732 -283.791 -85.7069 -283.791 -38.8906 -78.9671 -85.7069 -78.9671 162.503 GPRESSURE: 43295500 412.228 -246.245 -130.987 -424.399 -78.223 -106.443 136.517 -208.49 49.7875 PRESSAVG: 43295500 19.4779 -9.03209 62.7347 -9.03209 29.2864 21.8651 62.7347 21.8651 1.95513 GPRESSAVG: 43295500 21.3688 -10.9735 60.8359 -6.69638 27.2542 19.9665 63.0558 21.6547 3.36141 TIMING: 43295500 CPU: 19130.2, 0.00906646/step Wall: 19130.2, 0.00906646/step, 16.885 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43295500 1870.5204 10324.1710 6806.8312 80.0581 -67631.5937 -815.0744 0.0000 0.0000 22005.5754 -27359.5120 310.9719 -49365.0874 -27188.3406 310.4707 134.4480 127.9308 309116.9369 16.9065 17.3281 PRESSURE: 43296000 -144.988 -154.413 305.508 -154.413 -26.5481 186.808 305.508 186.808 -123.492 GPRESSURE: 43296000 -202.424 -318.603 99.5571 -412.154 60.3462 33.4013 196.331 218.565 -83.0334 PRESSAVG: 43296000 23.7285 -6.84675 14.2905 -6.84675 -15.7281 10.4114 14.2905 10.4114 -34.3001 GPRESSAVG: 43296000 22.7125 -6.72291 13.179 -7.65688 -14.3205 11.7623 12.9545 10.6414 -35.7085 TIMING: 43296000 CPU: 19134.7, 0.00900425/step Wall: 19134.7, 0.00900425/step, 16.7679 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43296000 1860.0442 10235.1126 6845.2595 80.1461 -68009.9626 -491.4444 0.0000 0.0000 22026.3702 -27454.4744 311.2658 -49480.8447 -27284.4359 309.1831 -98.3429 -75.0369 310255.2278 -8.7666 -9.1055 PRESSURE: 43296500 246.067 327.254 21.3549 327.254 -225.878 -101.629 21.3549 -101.629 -177.035 GPRESSURE: 43296500 279.245 457.024 -159.49 183.382 -243.886 -133.038 189.958 -177.533 -132.762 PRESSAVG: 43296500 82.721 14.7433 34.0769 14.7433 -65.2378 -17.5865 34.0769 -17.5865 15.8753 GPRESSAVG: 43296500 82.9108 15.1109 35.8022 15.8506 -66.4624 -17.2459 33.2018 -19.464 15.669 TIMING: 43296500 CPU: 19139.3, 0.00903704/step Wall: 19139.3, 0.00903705/step, 16.8277 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43296500 1875.0160 10370.5859 6834.5710 70.9183 -67931.7615 -546.6001 0.0000 0.0000 21907.0647 -27420.2056 309.5798 -49327.2703 -27243.4875 309.5673 -52.2818 -32.4679 310151.0542 11.1195 10.7058 LDB: ============= START OF LOAD BALANCING ============== 19141.2 LDB: ============== END OF LOAD BALANCING =============== 19141.2 LDB: =============== DONE WITH MIGRATION ================ 19141.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19141.6 LDB: Largest compute 2955 load 0.036973 is 12.3% of average load 0.301516 LDB: Average compute 0.011381 is 3.8% of average load 0.301516 LDB: TIME 19141.6 LOAD: AVG 0.301516 MAX 0.323372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19141.6 LOAD: AVG 0.301516 MAX 0.323372 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19141.6 LOAD: AVG 0.301516 MAX 0.31927 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19141.6 LDB: =============== DONE WITH MIGRATION ================ 19141.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43297000 -580.716 100.632 331.509 100.632 -171.793 223.222 331.509 223.222 -214.983 GPRESSURE: 43297000 -512.128 257.563 300.758 109.107 -247.966 333.606 173.146 177.399 -152.201 PRESSAVG: 43297000 109.146 80.8252 -30.5112 80.8252 -87.1433 -7.74804 -30.5112 -7.74804 25.3479 GPRESSAVG: 43297000 107.428 80.6541 -31.1325 78.6369 -86.7523 -8.88616 -31.8231 -8.26641 25.0518 TIMING: 43297000 CPU: 19143.8, 0.00901434/step Wall: 19143.8, 0.00901434/step, 16.7842 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43297000 1905.7622 10364.3431 6791.6912 92.4577 -67900.6560 -710.3760 0.0000 0.0000 21909.9902 -27546.7876 309.6211 -49456.7778 -27376.1783 308.4765 -322.4973 -304.0981 311281.1834 15.7835 15.2425 PRESSURE: 43297500 217.276 125.218 -99.4108 125.218 -22.5202 81.0906 -99.4108 81.0906 -406.118 GPRESSURE: 43297500 160.559 -29.053 -190.98 137.707 -73.8038 199.274 75.8885 187.525 -243.568 PRESSAVG: 43297500 12.325 15.0937 -16.1498 15.0937 -38.3043 18.4046 -16.1498 18.4046 8.09977 GPRESSAVG: 43297500 10.985 14.2437 -17.6323 15.7807 -38.7046 20.894 -16.2514 19.1531 10.1793 TIMING: 43297500 CPU: 19148.2, 0.00893631/step Wall: 19148.2, 0.00893631/step, 16.6377 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43297500 1864.6452 10331.5490 6885.8779 82.0882 -67697.4684 -710.9031 0.0000 0.0000 21840.9551 -27403.2562 308.6456 -49244.2113 -27227.5061 309.4516 -70.4539 -52.2709 310152.2687 -5.9598 -5.8468 PRESSURE: 43298000 -354.971 131.844 -46.9665 131.844 -588.231 114.947 -46.9665 114.947 -337.451 GPRESSURE: 43298000 -325.063 261.315 -197.977 -75.4119 -412.403 180.634 -123.016 129.857 -410.783 PRESSAVG: 43298000 -35.9524 68.5019 11.9613 68.5019 -4.79012 4.33008 11.9613 4.33008 -12.0681 GPRESSAVG: 43298000 -35.2918 66.4683 11.7629 69.3366 -4.04476 1.78644 11.8498 2.69982 -13.4515 TIMING: 43298000 CPU: 19152.7, 0.00896028/step Wall: 19152.7, 0.00896028/step, 16.6811 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43298000 1815.3847 10288.1763 6839.1935 80.7966 -67617.8391 -909.8142 0.0000 0.0000 21968.0470 -27536.0551 310.4416 -49504.1021 -27371.8802 308.2190 -426.8844 -382.7498 309723.0841 -17.6036 -17.5960 LDB: ============= START OF LOAD BALANCING ============== 19155.5 LDB: ============== END OF LOAD BALANCING =============== 19155.5 LDB: =============== DONE WITH MIGRATION ================ 19155.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19155.9 LDB: Largest compute 139 load 0.037265 is 12.3% of average load 0.303834 LDB: Average compute 0.011418 is 3.8% of average load 0.303834 LDB: TIME 19155.9 LOAD: AVG 0.303834 MAX 0.323471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19155.9 LOAD: AVG 0.303834 MAX 0.323471 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19155.9 LOAD: AVG 0.303834 MAX 0.320762 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19155.9 LDB: =============== DONE WITH MIGRATION ================ 19155.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43298500 -126.469 -167.964 207.25 -167.964 -207.634 -41.2593 207.25 -41.2593 583.485 GPRESSURE: 43298500 -51.2108 -74.5295 278.907 -94.0871 -140.878 77.7215 362.535 -85.1706 554.451 PRESSAVG: 43298500 11.3673 30.5637 17.1446 30.5637 54.0802 56.4303 17.1446 56.4303 23.4636 GPRESSAVG: 43298500 12.4519 33.8022 17.4496 31.3739 52.7951 56.6001 17.7809 56.9502 22.5349 TIMING: 43298500 CPU: 19157.2, 0.00899989/step Wall: 19157.2, 0.00899989/step, 16.7536 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43298500 1833.1050 10353.0528 6733.5480 92.9137 -67947.1754 -573.2798 0.0000 0.0000 21971.0561 -27536.7796 310.4841 -49507.8357 -27359.7569 309.5204 83.1277 120.7873 308875.2265 29.6370 29.2606 PRESSURE: 43299000 -268.512 -116.869 -159.055 -116.869 271.154 197.166 -159.055 197.166 276.118 GPRESSURE: 43299000 -101.148 -186.251 -188.587 -139.004 72.0123 167.005 -268.571 333.5 307.917 PRESSAVG: 43299000 3.27277 -10.3819 -49.1207 -10.3819 -23.5278 33.9042 -49.1207 33.9042 20.9242 GPRESSAVG: 43299000 3.74322 -10.1094 -48.8559 -11.02 -22.4069 33.349 -48.5456 31.7974 18.0289 TIMING: 43299000 CPU: 19161.7, 0.00897234/step Wall: 19161.7, 0.00897234/step, 16.701 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43299000 1911.9157 10265.7161 6863.8478 81.0591 -67662.7851 -709.9891 0.0000 0.0000 21971.3447 -27278.8906 310.4882 -49250.2353 -27103.5396 309.6151 92.9201 92.9271 309807.2994 0.2230 -0.2116 PRESSURE: 43299500 138.739 -38.504 307.163 -38.504 671.36 -201.237 307.163 -201.237 323.978 GPRESSURE: 43299500 88.5933 -111.903 116.728 -87.5852 680.852 -227.791 124.484 -82.7328 448.624 PRESSAVG: 43299500 33.0548 -47.6701 -36.1563 -47.6701 -21.6294 20.844 -36.1563 20.844 -22.2363 GPRESSAVG: 43299500 31.2343 -46.8584 -36.4591 -47.6354 -20.7655 20.8467 -38.1276 19.2862 -21.5881 TIMING: 43299500 CPU: 19166.2, 0.00900539/step Wall: 19166.2, 0.00900539/step, 16.7613 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43299500 1861.1028 10221.2238 6841.5389 83.6529 -67688.2651 -581.3615 0.0000 0.0000 22165.0259 -27097.0823 313.2252 -49262.1082 -26909.6490 310.3840 378.0257 406.0231 311072.8293 -3.6036 -3.7064 LDB: ============= START OF LOAD BALANCING ============== 19169.9 LDB: ============== END OF LOAD BALANCING =============== 19169.9 LDB: =============== DONE WITH MIGRATION ================ 19169.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19170.3 LDB: Largest compute 2741 load 0.036271 is 12.0% of average load 0.301394 LDB: Average compute 0.011388 is 3.8% of average load 0.301394 LDB: TIME 19170.3 LOAD: AVG 0.301394 MAX 0.321007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19170.3 LOAD: AVG 0.301394 MAX 0.321007 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19170.3 LOAD: AVG 0.301394 MAX 0.3194 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19170.3 LDB: =============== DONE WITH MIGRATION ================ 19170.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43300000 WRITING COORDINATES TO RESTART FILE AT STEP 43300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43300000 -481.891 137.877 82.0003 137.877 -513.564 -75.5841 82.0003 -75.5841 -52.9398 GPRESSURE: 43300000 -537.68 98.1399 56.6242 58.3963 -418.4 -148.849 -139.341 111.971 31.3594 PRESSAVG: 43300000 -49.1734 -54.9244 -10.2948 -54.9244 70.918 -0.888207 -10.2948 -0.888207 4.61325 GPRESSAVG: 43300000 -47.3777 -54.2264 -9.74577 -55.9002 71.5887 0.68123 -11.3444 -1.74478 3.99948 TIMING: 43300000 CPU: 19170.7, 0.00896374/step Wall: 19170.7, 0.00896374/step, 16.6825 hours remaining, 3726.070312 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: 43300000 1898.2368 10318.8497 6826.6982 80.1481 -67842.9862 -553.0282 0.0000 0.0000 22036.6154 -27235.4662 311.4105 -49272.0816 -27061.3264 309.8631 -349.4648 -308.2402 311236.0036 8.7859 9.4035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43300000 PRESSURE: 43300500 -188.554 -251.704 152.277 -251.704 -225.022 -18.2389 152.277 -18.2389 -149.762 GPRESSURE: 43300500 -292.136 -114.159 234.719 -299.536 -153.666 22.5401 191.957 -177.36 -111.065 PRESSAVG: 43300500 -28.2238 -61.5731 -38.3557 -61.5731 9.87471 -66.2263 -38.3557 -66.2263 23.8502 GPRESSAVG: 43300500 -27.0265 -63.0625 -37.9016 -61.7017 10.2328 -66.3114 -36.9285 -64.5639 22.8452 TIMING: 43300500 CPU: 19175.1, 0.00891134/step Wall: 19175.1, 0.00891134/step, 16.5838 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43300500 1839.2149 10326.9373 6859.9383 89.5244 -67460.3100 -668.3300 0.0000 0.0000 22034.4859 -26978.5392 311.3804 -49013.0251 -26804.6636 310.9994 -187.7797 -185.6223 311103.3482 1.8337 2.0171 PRESSURE: 43301000 35.5517 145.935 302.423 145.935 96.4564 -2.30114 302.423 -2.30114 58.8949 GPRESSURE: 43301000 -26.658 80.7718 305.684 268.256 31.2868 23.555 286.478 -35.298 154.359 PRESSAVG: 43301000 29.7485 -59.6072 27.7517 -59.6072 -15.1055 -42.0224 27.7517 -42.0224 33.6334 GPRESSAVG: 43301000 29.7734 -58.0909 28.3256 -60.4457 -15.8426 -42.4968 27.3737 -42.297 34.2814 TIMING: 43301000 CPU: 19179.6, 0.00894906/step Wall: 19179.6, 0.00894907/step, 16.6527 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43301000 1878.0736 10354.1550 6840.4349 85.0262 -67730.6396 -604.0687 0.0000 0.0000 21987.3671 -27189.6515 310.7146 -49177.0186 -27018.7059 310.8406 63.6343 52.9960 310181.7788 16.0921 16.0707 LDB: ============= START OF LOAD BALANCING ============== 19184.3 LDB: ============== END OF LOAD BALANCING =============== 19184.3 LDB: =============== DONE WITH MIGRATION ================ 19184.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19184.6 LDB: Largest compute 139 load 0.036331 is 12.1% of average load 0.300548 LDB: Average compute 0.011372 is 3.8% of average load 0.300548 LDB: TIME 19184.6 LOAD: AVG 0.300548 MAX 0.32936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19184.6 LOAD: AVG 0.300548 MAX 0.32936 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19184.6 LOAD: AVG 0.300548 MAX 0.318572 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19184.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19184.6 PRESSURE: 43301500 -8.5688 -216.212 -279.286 -216.212 -130.89 35.3318 -279.286 35.3318 -90.3333 GPRESSURE: 43301500 -1.16814 -195.591 -322.189 -307.751 -44.1158 86.0434 -79.7368 -88.635 -130.329 PRESSAVG: 43301500 5.50716 -6.76793 25.5423 -6.76793 -47.1837 44.2762 25.5423 44.2762 33.6656 GPRESSAVG: 43301500 5.28035 -8.09662 24.4591 -7.19674 -44.2725 43.9101 26.7936 44.4036 34.3991 TIMING: 43301500 CPU: 19184.1, 0.00901432/step Wall: 19184.1, 0.00901432/step, 16.7729 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43301500 1871.4659 10261.1553 6852.1161 83.2871 -67512.3548 -696.7561 0.0000 0.0000 21646.0578 -27495.0287 305.8914 -49141.0865 -27324.6871 308.7750 -76.5972 -58.5377 310331.3270 -2.6703 -1.5310 PRESSURE: 43302000 -92.5022 -99.8564 59.3142 -99.8564 -194.024 462.263 59.3142 462.263 112.568 GPRESSURE: 43302000 -120.069 28.3619 86.5414 -262.482 38.1787 399.973 162.818 420.043 27.2495 PRESSAVG: 43302000 -28.9273 -3.62613 77.5531 -3.62613 -0.36695 -9.4273 77.5531 -9.4273 -9.68391 GPRESSAVG: 43302000 -28.554 -4.07693 78.0101 -4.57401 1.11775 -12.2658 77.0027 -8.7024 -11.8277 TIMING: 43302000 CPU: 19188.6, 0.00900987/step Wall: 19188.6, 0.00900987/step, 16.7634 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43302000 1877.2936 10283.0259 6823.5512 69.3524 -67520.1817 -850.9068 0.0000 0.0000 21827.1693 -27490.6961 308.4508 -49317.8654 -27327.9368 309.0817 -57.9860 -18.2135 309245.6589 -12.9927 -13.0880 PRESSURE: 43302500 -115.517 -399.734 -105.091 -399.734 -784.917 -143.55 -105.091 -143.55 -497.593 GPRESSURE: 43302500 -171.315 -278.917 -164.081 -312.937 -762.504 -111.945 -41.1196 -119.664 -437.739 PRESSAVG: 43302500 -67.4022 -1.21583 24.8953 -1.21583 -0.198466 24.5252 24.8953 24.5252 32.2564 GPRESSAVG: 43302500 -68.749 -3.05979 23.3273 -1.05489 0.620704 24.8486 24.8934 23.7422 33.6294 TIMING: 43302500 CPU: 19193.1, 0.00901469/step Wall: 19193.1, 0.00901469/step, 16.7711 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43302500 1858.6793 10435.9328 6882.2000 95.1384 -68014.5012 -634.5077 0.0000 0.0000 22088.9661 -27288.0925 312.1503 -49377.0585 -27112.5225 309.4087 -466.0092 -457.1859 310292.0194 -11.7814 -11.4996 LDB: ============= START OF LOAD BALANCING ============== 19198.7 LDB: ============== END OF LOAD BALANCING =============== 19198.7 LDB: =============== DONE WITH MIGRATION ================ 19198.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19199.1 LDB: Largest compute 139 load 0.038442 is 12.7% of average load 0.301716 LDB: Average compute 0.011381 is 3.8% of average load 0.301716 LDB: TIME 19199.1 LOAD: AVG 0.301716 MAX 0.336673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19199.1 LOAD: AVG 0.301716 MAX 0.336673 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19199.1 LOAD: AVG 0.301716 MAX 0.319659 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19199.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19199.1 PRESSURE: 43303000 197.927 -339.442 -369.644 -339.442 69.3522 54.3415 -369.644 54.3415 444.989 GPRESSURE: 43303000 242.696 -476.113 -421.11 -201.931 183.056 95.8667 -258.175 20.1063 393.854 PRESSAVG: 43303000 -6.81864 -21.0405 20.1133 -21.0405 -9.92243 31.7546 20.1133 31.7546 19.9173 GPRESSAVG: 43303000 -5.54761 -21.9955 20.7318 -22.8689 -10.9605 31.7239 21.0576 30.8987 17.5082 TIMING: 43303000 CPU: 19197.7, 0.00909245/step Wall: 19197.7, 0.00909245/step, 16.9145 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43303000 1818.3563 10324.3215 6813.8520 88.9726 -67640.2626 -638.2211 0.0000 0.0000 22018.8364 -27214.1448 311.1593 -49232.9813 -27031.1410 310.7261 237.4228 273.2018 310958.6135 1.0587 0.3334 PRESSURE: 43303500 156.329 89.8954 -206.096 89.8954 -109.822 -57.8997 -206.096 -57.8997 68.3769 GPRESSURE: 43303500 152.56 288.02 -268.116 163.525 -36.0431 85.7713 -197.518 -118.808 -22.6921 PRESSAVG: 43303500 -41.7122 51.7465 59.287 51.7465 44.862 24.2155 59.287 24.2155 -28.3428 GPRESSAVG: 43303500 -43.4393 50.0634 59.8615 50.065 43.9466 24.6755 57.6112 23.6801 -27.318 TIMING: 43303500 CPU: 19202.1, 0.00895115/step Wall: 19202.1, 0.00895115/step, 16.6504 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43303500 1841.1186 10304.0122 6840.9036 81.9172 -67444.8798 -672.9134 0.0000 0.0000 22004.9756 -27044.8661 310.9634 -49049.8417 -26874.5097 310.3442 38.2945 31.2748 311224.4052 -8.3977 -8.9369 PRESSURE: 43304000 11.656 116.113 201.09 116.113 -151.233 -194.14 201.09 -194.14 364.662 GPRESSURE: 43304000 16.4646 31.4987 154.297 219.821 -201.539 -343.817 250.204 -154.074 433.961 PRESSAVG: 43304000 19.9133 54.7674 74.8208 54.7674 -23.9228 -65.3781 74.8208 -65.3781 -3.24678 GPRESSAVG: 43304000 19.0268 54.0866 73.4313 56.6739 -24.1429 -66.7247 77.1468 -64.7971 -3.01584 TIMING: 43304000 CPU: 19206.6, 0.00891984/step Wall: 19206.6, 0.00891984/step, 16.5909 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43304000 1890.4839 10426.4432 6802.4334 80.2004 -67597.7423 -662.0919 0.0000 0.0000 21847.3514 -27212.9219 308.7360 -49060.2733 -27053.3786 311.5113 75.0282 82.9622 309848.3419 -2.4187 -2.7106 PRESSURE: 43304500 681.74 -275.994 -226.351 -275.994 45.8213 513.588 -226.351 513.588 -124.412 GPRESSURE: 43304500 688.798 -253.402 -139.138 -1.40863 131.037 495.647 -47.2698 405.963 -157.686 PRESSAVG: 43304500 27.08 3.33181 61.9641 3.33181 -10.9047 -21.6321 61.9641 -21.6321 10.6073 GPRESSAVG: 43304500 25.7157 6.15388 63.8143 1.3701 -8.93212 -22.1083 60.1812 -21.2448 10.7539 TIMING: 43304500 CPU: 19211.1, 0.00888595/step Wall: 19211.1, 0.00888596/step, 16.5266 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43304500 1846.9218 10329.2724 6837.6842 85.0160 -67746.1220 -491.9425 0.0000 0.0000 21954.2170 -27184.9531 310.2461 -49139.1701 -27007.1310 310.4658 201.0499 220.7163 310549.4555 8.9275 9.1792 LDB: ============= START OF LOAD BALANCING ============== 19213 LDB: ============== END OF LOAD BALANCING =============== 19213 LDB: =============== DONE WITH MIGRATION ================ 19213 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19213.4 LDB: Largest compute 2598 load 0.038551 is 12.8% of average load 0.301601 LDB: Average compute 0.011350 is 3.8% of average load 0.301601 LDB: TIME 19213.4 LOAD: AVG 0.301601 MAX 0.322614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19213.4 LOAD: AVG 0.301601 MAX 0.322614 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19213.4 LOAD: AVG 0.301601 MAX 0.318711 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19213.4 LDB: =============== DONE WITH MIGRATION ================ 19213.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43305000 WRITING COORDINATES TO RESTART FILE AT STEP 43305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43305000 -21.1701 -83.5864 -191.939 -83.5864 -428.962 40.6276 -191.939 40.6276 -271.892 GPRESSURE: 43305000 -113.336 -65.5904 -353.292 -48.4329 -274.934 -163.442 -266.616 -1.88247 -205.232 PRESSAVG: 43305000 30.8077 60.8856 74.6268 60.8856 -30.7538 -36.0653 74.6268 -36.0653 -23.3287 GPRESSAVG: 43305000 31.0069 62.1714 73.4919 61.1163 -31.8453 -33.2984 75.2979 -37.542 -23.0936 TIMING: 43305000 CPU: 19215.5, 0.00897873/step Wall: 19215.5, 0.00897873/step, 16.6979 hours remaining, 3726.070312 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: 43305000 1863.7625 10364.1557 6865.4584 77.3854 -67428.8510 -806.6484 0.0000 0.0000 22057.6166 -27007.1208 311.7073 -49064.7374 -26830.3242 310.8484 -240.6746 -197.8341 310316.1119 -7.7583 -7.9773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43305000 PRESSURE: 43305500 306.808 -204.6 511.419 -204.6 303.977 9.93848 511.419 9.93848 -260.177 GPRESSURE: 43305500 201.144 -53.8869 425.617 -96.4433 457.71 54.9549 366.135 206.891 -248.774 PRESSAVG: 43305500 4.85645 15.1409 14.5907 15.1409 1.32876 24.7802 14.5907 24.7802 21.8732 GPRESSAVG: 43305500 7.21715 14.4203 15.1949 14.1185 0.588727 23.9474 14.4848 24.6694 21.6852 TIMING: 43305500 CPU: 19220, 0.00896145/step Wall: 19220, 0.00896145/step, 16.6646 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43305500 1882.8648 10339.9987 6869.7892 86.2736 -67591.6067 -706.4004 0.0000 0.0000 21882.2517 -27236.8291 309.2291 -49119.0807 -27066.9477 310.6760 116.8692 136.6931 310157.3388 9.3528 9.8304 PRESSURE: 43306000 -18.6553 88.1937 191.469 88.1937 87.2327 -144.423 191.469 -144.423 29.01 GPRESSURE: 43306000 -93.2944 123.277 158.144 57.2108 240.173 -62.5087 32.4452 -133.066 -0.219312 PRESSAVG: 43306000 -34.1192 29.0418 23.2054 29.0418 24.9179 54.6679 23.2054 54.6679 -21.92 GPRESSAVG: 43306000 -35.9992 29.4167 23.3567 29.1924 26.0553 56.3455 23.3936 53.6907 -21.2392 TIMING: 43306000 CPU: 19224.5, 0.00898494/step Wall: 19224.5, 0.00898494/step, 16.707 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43306000 1921.7371 10440.3278 6826.1282 79.4871 -67566.8593 -760.7006 0.0000 0.0000 22054.4789 -27005.4007 311.6630 -49059.8796 -26835.7193 311.0732 32.5291 48.8863 311764.9040 -10.3738 -10.3944 LDB: ============= START OF LOAD BALANCING ============== 19227.4 LDB: ============== END OF LOAD BALANCING =============== 19227.4 LDB: =============== DONE WITH MIGRATION ================ 19227.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19227.7 LDB: Largest compute 2605 load 0.036389 is 12.1% of average load 0.301155 LDB: Average compute 0.011367 is 3.8% of average load 0.301155 LDB: TIME 19227.7 LOAD: AVG 0.301155 MAX 0.328663 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19227.7 LOAD: AVG 0.301155 MAX 0.328663 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19227.7 LOAD: AVG 0.301155 MAX 0.319002 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19227.7 LDB: =============== DONE WITH MIGRATION ================ 19227.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43306500 -78.0256 28.8634 -167.686 28.8634 -39.4429 -549.094 -167.686 -549.094 77.0712 GPRESSURE: 43306500 -12.6998 17.7226 -237.106 -185.058 23.8949 -525.93 -180.102 -297.886 28.4744 PRESSAVG: 43306500 -10.7251 -1.38921 -81.5307 -1.38921 22.7844 -50.0503 -81.5307 -50.0503 19.8008 GPRESSAVG: 43306500 -11.3819 -0.0479115 -82.6424 -2.96578 21.8663 -47.621 -80.7078 -49.9933 20.9181 TIMING: 43306500 CPU: 19229, 0.00899728/step Wall: 19229, 0.00899728/step, 16.7287 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43306500 1902.1693 10340.1626 6857.2896 75.9438 -67574.2610 -612.4431 0.0000 0.0000 22067.2659 -26943.8729 311.8437 -49011.1388 -26770.0524 311.7459 -13.4658 13.2231 311321.4618 10.6200 10.4675 PRESSURE: 43307000 -309.494 52.7983 -4.85323 52.7983 -68.3749 -69.2592 -4.85323 -69.2592 239.143 GPRESSURE: 43307000 -291.731 32.284 -198.909 47.5083 -72.6804 109.365 109.623 -232.565 283.726 PRESSAVG: 43307000 -14.9983 -30.5926 17.6055 -30.5926 49.7623 -27.6345 17.6055 -27.6345 -12.2853 GPRESSAVG: 43307000 -16.0115 -31.3058 16.3907 -29.9638 50.595 -28.833 15.6909 -28.9849 -13.0182 TIMING: 43307000 CPU: 19233.5, 0.00896703/step Wall: 19233.5, 0.00896703/step, 16.6712 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43307000 1890.9870 10267.7615 6878.2940 68.8957 -67636.0387 -648.1938 0.0000 0.0000 21919.9012 -27258.3930 309.7612 -49178.2942 -27081.2760 310.6159 -46.2419 -26.8949 312555.8730 7.4929 7.1885 PRESSURE: 43307500 -296.504 -297.859 247.476 -297.859 44.6246 -395.236 247.476 -395.236 174.11 GPRESSURE: 43307500 -353.784 -188.912 166.818 -300.525 76.7845 -294.686 202.027 -438.467 231.643 PRESSAVG: 43307500 -30.6322 -29.7808 -12.3967 -29.7808 12.9769 -45.0537 -12.3967 -45.0537 1.78133 GPRESSAVG: 43307500 -29.9088 -27.8928 -12.2162 -29.336 11.716 -43.6353 -10.9045 -46.1375 1.46608 TIMING: 43307500 CPU: 19237.9, 0.00887353/step Wall: 19237.9, 0.00887353/step, 16.4961 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43307500 1867.3694 10421.3199 6808.6563 87.8072 -67556.3249 -584.9015 0.0000 0.0000 21987.6792 -26968.3944 310.7190 -48956.0736 -26803.3122 311.0163 -25.9230 -15.1188 312287.6793 -5.2913 -5.5756 LDB: ============= START OF LOAD BALANCING ============== 19241.7 LDB: ============== END OF LOAD BALANCING =============== 19241.7 LDB: =============== DONE WITH MIGRATION ================ 19241.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19242 LDB: Largest compute 139 load 0.036746 is 12.2% of average load 0.300558 LDB: Average compute 0.011334 is 3.8% of average load 0.300558 LDB: TIME 19242 LOAD: AVG 0.300558 MAX 0.327599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19242 LOAD: AVG 0.300558 MAX 0.327599 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19242 LOAD: AVG 0.300558 MAX 0.31782 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19242 LDB: =============== DONE WITH MIGRATION ================ 19242 Info: useSync: 1 useProxySync: 0 PRESSURE: 43308000 -33.0713 -58.5777 131.288 -58.5777 -359.036 570.742 131.288 570.742 -191.059 GPRESSURE: 43308000 -176.962 -62.5263 286.73 -31.1881 -239.137 588.459 179.149 475.499 -44.6213 PRESSAVG: 43308000 -29.6631 -39.515 17.0062 -39.515 42.25 36.4884 17.0062 36.4884 28.9064 GPRESSAVG: 43308000 -28.3659 -40.5383 19.9567 -37.8312 42.3466 39.5684 12.9429 35.885 28.7219 TIMING: 43308000 CPU: 19242.4, 0.00892086/step Wall: 19242.4, 0.00892086/step, 16.5829 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43308000 1898.0401 10305.7927 6852.8633 74.6126 -67631.2330 -666.3480 0.0000 0.0000 22012.4137 -27153.8585 311.0685 -49166.2722 -26968.6313 310.7229 -194.3885 -153.5733 312152.9539 13.8311 14.2342 PRESSURE: 43308500 389.834 -29.8618 -112.743 -29.8618 240.798 -35.905 -112.743 -35.905 -345.999 GPRESSURE: 43308500 361.468 34.6692 -119.396 248.274 212.479 75.7462 -264.334 -146.763 -176.034 PRESSAVG: 43308500 -12.4618 9.71941 13.8243 9.71941 -33.5889 31.8937 13.8243 31.8937 -9.26825 GPRESSAVG: 43308500 -9.88513 10.1841 12.2807 10.9328 -37.4553 27.8626 16.5846 32.1779 -8.52097 TIMING: 43308500 CPU: 19246.9, 0.00891477/step Wall: 19246.9, 0.00891477/step, 16.5703 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43308500 1823.6302 10363.5135 6867.1195 88.0591 -67390.6210 -546.2193 0.0000 0.0000 21966.1419 -26828.3762 310.4146 -48794.5181 -26660.5416 310.8863 94.8779 132.6377 312758.4331 -18.4396 -18.6205 PRESSURE: 43309000 -12.6425 -141.883 -114.809 -141.883 -274.001 -182.348 -114.809 -182.348 -145.056 GPRESSURE: 43309000 -86.2923 24.0465 -239.45 40.9045 -248.001 -247.536 87.2716 -123.078 95.2409 PRESSAVG: 43309000 9.83067 -29.4353 -9.14339 -29.4353 -13.7462 -42.2922 -9.14339 -42.2922 -3.39455 GPRESSAVG: 43309000 10.2551 -29.0441 -7.82659 -31.414 -12.2625 -43.8511 -9.56318 -43.5141 -1.43162 TIMING: 43309000 CPU: 19251.3, 0.00896088/step Wall: 19251.3, 0.00896088/step, 16.6548 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43309000 1865.5888 10493.3217 6773.9672 73.8183 -67471.1079 -612.6044 0.0000 0.0000 22111.0430 -26765.9733 312.4623 -48877.0164 -26598.9812 311.1155 -143.9000 -79.6841 311922.2348 -2.4367 -1.1464 LDB: ============= START OF LOAD BALANCING ============== 19256 LDB: ============== END OF LOAD BALANCING =============== 19256 LDB: =============== DONE WITH MIGRATION ================ 19256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19256.3 LDB: Largest compute 2599 load 0.039956 is 13.3% of average load 0.299672 LDB: Average compute 0.011293 is 3.8% of average load 0.299672 LDB: TIME 19256.3 LOAD: AVG 0.299672 MAX 0.327277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19256.3 LOAD: AVG 0.299672 MAX 0.327277 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19256.3 LOAD: AVG 0.299672 MAX 0.317412 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19256.3 LDB: =============== DONE WITH MIGRATION ================ 19256.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43309500 -401.758 -208.363 108.971 -208.363 -619.069 -298.582 108.971 -298.582 -303.87 GPRESSURE: 43309500 -372.109 -170.142 249.756 -300.792 -694.62 -218.554 31.2639 -304.132 -228.521 PRESSAVG: 43309500 33.0425 -38.9952 -10.2424 -38.9952 18.3362 -10.5817 -10.2424 -10.5817 -0.266092 GPRESSAVG: 43309500 32.692 -38.5453 -9.46117 -38.0041 18.8404 -9.20178 -10.6463 -10.1626 -0.485875 TIMING: 43309500 CPU: 19255.8, 0.00894189/step Wall: 19255.8, 0.0089419/step, 16.6183 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43309500 1827.1892 10452.3409 6857.4022 100.2234 -67520.5484 -780.9270 0.0000 0.0000 22225.4613 -26838.8584 314.0792 -49064.3197 -26651.7841 312.3173 -441.5659 -431.7502 310450.2069 17.0376 17.0155 WRITING COORDINATES TO DCD FILE AT STEP 43310000 WRITING COORDINATES TO RESTART FILE AT STEP 43310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43310000 294.337 131.619 -7.43917 131.619 674.179 8.35207 -7.43917 8.35207 494.333 GPRESSURE: 43310000 306.982 104.33 -0.471285 76.7219 698.003 -134.906 6.04422 -69.1536 537.176 PRESSAVG: 43310000 3.53764 -46.1504 9.06317 -46.1504 38.9494 24.8664 9.06317 24.8664 -14.9006 GPRESSAVG: 43310000 3.27821 -46.2584 9.89153 -44.4203 38.5515 22.5339 8.82992 27.3563 -15.8125 TIMING: 43310000 CPU: 19260.3, 0.00897123/step Wall: 19260.3, 0.00897123/step, 16.6715 hours remaining, 3726.070312 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: 43310000 1881.4006 10356.4507 6803.2548 87.8543 -67765.5911 -608.2337 0.0000 0.0000 22156.3557 -27088.5088 313.1026 -49244.8645 -26910.8922 312.5641 487.6163 514.0534 309822.8790 9.1955 8.6724 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43310000 PRESSURE: 43310500 -411.475 464.782 444.927 464.782 -384.922 210.553 444.927 210.553 -233.368 GPRESSURE: 43310500 -445.017 333.15 209.2 289.197 -277.829 185.962 303.137 118.763 -311.072 PRESSAVG: 43310500 22.9612 -15.8569 33.9251 -15.8569 -23.6014 -26.9709 33.9251 -26.9709 -18.7604 GPRESSAVG: 43310500 22.9461 -14.5832 33.2181 -15.0746 -26.0676 -25.2142 33.6742 -29.5526 -16.8992 TIMING: 43310500 CPU: 19264.8, 0.00899016/step Wall: 19264.8, 0.00899016/step, 16.7055 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43310500 1887.3880 10430.3632 6820.7855 79.3478 -67693.7628 -671.2724 0.0000 0.0000 22052.1264 -27095.0243 311.6297 -49147.1507 -26914.3696 312.0110 -343.2550 -344.6394 311245.6303 -6.4668 -6.6736 LDB: ============= START OF LOAD BALANCING ============== 19270.3 LDB: ============== END OF LOAD BALANCING =============== 19270.3 LDB: =============== DONE WITH MIGRATION ================ 19270.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19270.7 LDB: Largest compute 2598 load 0.037204 is 12.4% of average load 0.301069 LDB: Average compute 0.011335 is 3.8% of average load 0.301069 LDB: TIME 19270.7 LOAD: AVG 0.301069 MAX 0.326745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19270.7 LOAD: AVG 0.301069 MAX 0.326745 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19270.7 LOAD: AVG 0.301069 MAX 0.318399 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19270.7 LDB: =============== DONE WITH MIGRATION ================ 19270.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43311000 225.454 9.06567 -285.737 9.06567 -142.714 122.264 -285.737 122.264 163.77 GPRESSURE: 43311000 333.369 -66.3055 -145.475 19.0975 -109.993 58.9158 -393.451 6.77659 113.708 PRESSAVG: 43311000 5.83329 -1.54774 -25.6725 -1.54774 -27.7394 -41.1237 -25.6725 -41.1237 -1.68235 GPRESSAVG: 43311000 4.64056 -0.162172 -26.1382 -1.37366 -25.1356 -41.8363 -23.8566 -42.3748 -4.03429 TIMING: 43311000 CPU: 19269.3, 0.00900035/step Wall: 19269.3, 0.00900035/step, 16.7232 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43311000 1925.0567 10356.0127 6798.4532 85.7936 -67433.5582 -765.2469 0.0000 0.0000 21941.8407 -27091.6482 310.0712 -49033.4889 -26915.5800 311.5106 82.1699 112.3613 312083.9467 -7.8628 -8.1764 PRESSURE: 43311500 -267.739 -10.9127 -33.8844 -10.9127 -380.484 -26.3556 -33.8844 -26.3556 -55.9799 GPRESSURE: 43311500 -324.046 163.674 -100.644 -87.1772 -234.125 -26.4798 64.7748 -93.9014 -62.8365 PRESSAVG: 43311500 77.1337 29.6311 -54.6242 29.6311 -27.0401 -24.8117 -54.6242 -24.8117 13.7592 GPRESSAVG: 43311500 75.727 29.6156 -54.6917 30.7513 -24.3855 -22.8487 -56.2666 -23.0924 12.7096 TIMING: 43311500 CPU: 19273.8, 0.00894992/step Wall: 19273.8, 0.00894992/step, 16.6282 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43311500 1817.6524 10387.5569 6876.9630 97.3608 -67583.9530 -733.1590 0.0000 0.0000 22030.5294 -27107.0495 311.3245 -49137.5790 -26935.1238 311.2969 -234.7343 -207.0024 312290.7309 21.2843 21.3504 PRESSURE: 43312000 -142.047 -22.0623 -207.937 -22.0623 -114.439 -51.8348 -207.937 -51.8348 -516.948 GPRESSURE: 43312000 -74.4623 -239.1 -192.402 -99.1487 -210.654 -280.044 3.9604 -158.127 -352.433 PRESSAVG: 43312000 60.4346 14.7987 -55.4884 14.7987 -59.7475 -20.8892 -55.4884 -20.8892 35.2378 GPRESSAVG: 43312000 63.0246 15.5302 -54.3934 14.489 -61.5216 -22.3532 -54.0247 -21.015 33.9426 TIMING: 43312000 CPU: 19278.2, 0.00894847/step Wall: 19278.2, 0.00894847/step, 16.6243 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43312000 1841.4739 10485.5803 6825.7617 88.3448 -67364.8423 -762.0828 0.0000 0.0000 22003.5120 -26882.2523 310.9427 -48885.7643 -26700.8069 311.1052 -257.8115 -212.5163 313175.2668 11.9750 11.8152 PRESSURE: 43312500 69.3523 -32.0242 16.5593 -32.0242 -118.565 -36.1117 16.5593 -36.1117 -188.299 GPRESSURE: 43312500 239.016 -131.979 32.6611 109.751 -192.181 -46.8371 6.21513 -114.442 -211.706 PRESSAVG: 43312500 72.0959 -2.14307 -5.22022 -2.14307 -69.0355 -95.6554 -5.22022 -95.6554 29.8066 GPRESSAVG: 43312500 72.1574 -3.81172 -6.83451 -1.90294 -68.0049 -94.0171 -6.64343 -97.1388 32.059 TIMING: 43312500 CPU: 19282.7, 0.00891958/step Wall: 19282.7, 0.00891958/step, 16.5694 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43312500 1849.6766 10299.3684 6840.0052 78.7721 -67600.4233 -757.5430 0.0000 0.0000 22250.0668 -27040.0773 314.4269 -49290.1440 -26864.3670 312.1199 -79.1706 -54.9572 311003.3684 10.9557 12.0705 LDB: ============= START OF LOAD BALANCING ============== 19284.6 LDB: ============== END OF LOAD BALANCING =============== 19284.6 LDB: =============== DONE WITH MIGRATION ================ 19284.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19285 LDB: Largest compute 280 load 0.037477 is 12.5% of average load 0.300494 LDB: Average compute 0.011337 is 3.8% of average load 0.300494 LDB: TIME 19285 LOAD: AVG 0.300494 MAX 0.329132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19285 LOAD: AVG 0.300494 MAX 0.329132 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19285 LOAD: AVG 0.300494 MAX 0.318319 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19285 LDB: =============== DONE WITH MIGRATION ================ 19285 Info: useSync: 1 useProxySync: 0 PRESSURE: 43313000 205.586 94.8665 190.12 94.8665 -96.3929 -41.8628 190.12 -41.8628 121.039 GPRESSURE: 43313000 342.765 -238.562 132.639 40.8823 -135.722 -152.129 161.007 -41.1775 53.434 PRESSAVG: 43313000 -17.5511 40.9053 -75.2068 40.9053 -16.9668 -34.794 -75.2068 -34.794 -12.6977 GPRESSAVG: 43313000 -16.2934 39.4484 -74.6322 42.0661 -17.4041 -35.2437 -76.3259 -36.1694 -13.6749 TIMING: 43313000 CPU: 19287.2, 0.00893409/step Wall: 19287.2, 0.00893409/step, 16.5951 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43313000 1822.3050 10331.5712 6823.2047 80.7425 -67725.2520 -662.4641 0.0000 0.0000 21978.3297 -27351.5630 310.5869 -49329.8927 -27171.7683 310.7719 76.7440 86.8255 310490.4145 -15.7386 -15.7908 PRESSURE: 43313500 -471.567 265.76 262.424 265.76 -111.018 503.163 262.424 503.163 -398.505 GPRESSURE: 43313500 -470.033 36.2392 376.378 76.5349 -100.033 417.575 47.1836 206.658 -308.726 PRESSAVG: 43313500 33.2169 -14.6329 -112.533 -14.6329 17.8659 -57.7174 -112.533 -57.7174 7.08188 GPRESSAVG: 43313500 31.9482 -14.4019 -112.234 -15.5187 20.0746 -58.8978 -112.192 -57.2105 7.13234 TIMING: 43313500 CPU: 19291.6, 0.00893655/step Wall: 19291.6, 0.00893655/step, 16.5984 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43313500 1914.4866 10393.9385 6785.8505 75.8240 -67695.1734 -646.0615 0.0000 0.0000 21945.0928 -27226.0425 310.1172 -49171.1353 -27056.8752 309.8820 -327.0299 -292.9306 310762.7534 19.3882 19.7184 PRESSURE: 43314000 -124.012 -87.3065 -32.6098 -87.3065 141.801 -209.653 -32.6098 -209.653 -245.885 GPRESSURE: 43314000 -119.694 73.7238 -92.22 -124.903 128.075 -209.611 79.0731 -151.518 -198.625 PRESSAVG: 43314000 14.2114 -10.5037 -79.0162 -10.5037 18.0066 -47.8105 -79.0162 -47.8105 31.3781 GPRESSAVG: 43314000 15.7397 -9.80364 -81.9769 -12.5467 18.7229 -49.7253 -76.2511 -48.0795 30.7751 TIMING: 43314000 CPU: 19296.1, 0.00891221/step Wall: 19296.1, 0.00891221/step, 16.552 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43314000 1873.2630 10465.9947 6874.3881 78.3032 -67688.8769 -691.7624 0.0000 0.0000 22032.0600 -27056.6303 311.3462 -49088.6903 -26885.0245 311.5137 -76.0321 -63.4145 311346.5750 21.1987 21.7459 LDB: ============= START OF LOAD BALANCING ============== 19298.9 LDB: ============== END OF LOAD BALANCING =============== 19298.9 LDB: =============== DONE WITH MIGRATION ================ 19298.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19299.3 LDB: Largest compute 2511 load 0.035413 is 11.8% of average load 0.301041 LDB: Average compute 0.011352 is 3.8% of average load 0.301041 LDB: TIME 19299.3 LOAD: AVG 0.301041 MAX 0.326606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19299.3 LOAD: AVG 0.301041 MAX 0.326606 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19299.3 LOAD: AVG 0.301041 MAX 0.318329 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19299.3 LDB: =============== DONE WITH MIGRATION ================ 19299.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43314500 193.261 -251.096 148.771 -251.096 76.2002 -141.251 148.771 -141.251 -409.244 GPRESSURE: 43314500 102.543 -184.377 -22.4914 -232.622 17.3867 -140.406 147.012 -55.1104 -221.275 PRESSAVG: 43314500 78.6067 32.2862 -4.60219 32.2862 -79.2458 3.68358 -4.60219 3.68358 -21.0086 GPRESSAVG: 43314500 77.4057 33.0404 -3.02071 33.0083 -78.0497 4.44006 -6.89716 2.11035 -19.9512 TIMING: 43314500 CPU: 19300.5, 0.00890984/step Wall: 19300.5, 0.00890984/step, 16.5463 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43314500 1854.9169 10294.3195 6884.7839 84.3948 -68126.0830 -504.0824 0.0000 0.0000 21836.9746 -27674.7757 308.5893 -49511.7503 -27498.9373 309.7595 -46.5941 -33.7816 310684.2889 -7.2159 -6.8651 WRITING COORDINATES TO DCD FILE AT STEP 43315000 WRITING COORDINATES TO RESTART FILE AT STEP 43315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43315000 6.21126 237.228 -369.124 237.228 161.928 -118.741 -369.124 -118.741 139.693 GPRESSURE: 43315000 -38.1969 112.316 -327.924 73.3455 190.97 -201.703 -476.625 85.8415 238.051 PRESSAVG: 43315000 -12.7186 23.5992 -44.0484 23.5992 46.6175 54.7245 -44.0484 54.7245 -17.5085 GPRESSAVG: 43315000 -12.0242 23.2529 -43.1763 20.7749 47.3292 53.4875 -44.1385 55.2824 -17.8579 TIMING: 43315000 CPU: 19305, 0.00893922/step Wall: 19305, 0.00893922/step, 16.5996 hours remaining, 3726.070312 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: 43315000 1873.7966 10407.4851 6805.8467 91.5058 -67810.3429 -593.7339 0.0000 0.0000 21864.2633 -27361.1793 308.9749 -49225.4426 -27191.8637 309.2968 102.6108 130.2748 310778.8687 5.4635 5.8157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43315000 PRESSURE: 43315500 -57.5695 -172.287 -135.52 -172.287 -53.0376 -553.457 -135.52 -553.457 233.686 GPRESSURE: 43315500 -115.876 16.7062 -172.051 -64.9307 173.673 -453.974 -166.761 -370.936 132.975 PRESSAVG: 43315500 -36.3398 13.7561 -50.1475 13.7561 85.7918 36.9286 -50.1475 36.9286 -7.41224 GPRESSAVG: 43315500 -35.6391 13.4607 -51.2009 15.508 85.0208 36.8425 -49.0642 35.7807 -4.46391 TIMING: 43315500 CPU: 19309.5, 0.0089062/step Wall: 19309.5, 0.0089062/step, 16.5371 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43315500 1876.4964 10363.3532 6898.0141 79.9659 -67695.0167 -789.5972 0.0000 0.0000 21945.2008 -27321.5835 310.1187 -49266.7843 -27143.3366 309.9805 41.0262 63.5907 310125.9202 14.0132 14.9726 LDB: ============= START OF LOAD BALANCING ============== 19313.2 LDB: ============== END OF LOAD BALANCING =============== 19313.2 LDB: =============== DONE WITH MIGRATION ================ 19313.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19313.6 LDB: Largest compute 104 load 0.038285 is 12.7% of average load 0.302126 LDB: Average compute 0.011410 is 3.8% of average load 0.302126 LDB: TIME 19313.6 LOAD: AVG 0.302126 MAX 0.328984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19313.6 LOAD: AVG 0.302126 MAX 0.328984 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19313.6 LOAD: AVG 0.302126 MAX 0.319835 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19313.6 LDB: =============== DONE WITH MIGRATION ================ 19313.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43316000 -368.206 294.198 -275.589 294.198 -251.782 -102.537 -275.589 -102.537 -396.92 GPRESSURE: 43316000 -422.677 108.732 -83.6604 411.317 -273.141 -112.846 -152.384 -149.091 -276.984 PRESSAVG: 43316000 -36.7583 -44.0975 17.7281 -44.0975 98.2066 50.0096 17.7281 50.0096 -17.714 GPRESSAVG: 43316000 -38.1467 -44.8154 18.1934 -46.5657 98.1221 48.8826 19.0829 48.7113 -15.9462 TIMING: 43316000 CPU: 19313.9, 0.00895983/step Wall: 19313.9, 0.00895983/step, 16.6354 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43316000 1958.1986 10494.7994 6850.6878 80.8887 -67901.6401 -600.3826 0.0000 0.0000 21988.9503 -27128.4980 310.7370 -49117.4483 -26957.8787 311.2879 -338.9693 -324.2674 310643.1093 14.5781 14.6764 PRESSURE: 43316500 -799.678 -351.176 45.8353 -351.176 -382.551 -422.753 45.8353 -422.753 -255.453 GPRESSURE: 43316500 -698.502 -234.668 -59.6749 -336.035 -378.511 -493.324 17.8552 -456.829 -333.159 PRESSAVG: 43316500 -6.06586 1.49389 -31.5532 1.49389 0.234004 29.5765 -31.5532 29.5765 34.1888 GPRESSAVG: 43316500 -4.27246 0.752655 -32.648 3.40469 -0.418123 30.2348 -32.2463 29.4199 33.7423 TIMING: 43316500 CPU: 19318.4, 0.00896068/step Wall: 19318.4, 0.00896068/step, 16.6357 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43316500 1925.3073 10397.1746 6786.4592 80.7454 -67773.5924 -751.3985 0.0000 0.0000 21818.3637 -27516.9407 308.3263 -49335.3044 -27356.9870 310.1557 -479.2274 -470.0570 310522.0777 9.4523 9.6839 PRESSURE: 43317000 773.659 -83.0794 467.572 -83.0794 -294.058 -297.411 467.572 -297.411 1005.33 GPRESSURE: 43317000 792.022 -172.85 389.113 11.3817 -74.7154 -207.94 434.671 -312.959 874.27 PRESSAVG: 43317000 14.1991 12.0452 -24.6349 12.0452 -32.777 -3.88883 -24.6349 -3.88883 -11.5116 GPRESSAVG: 43317000 13.0961 13.4398 -21.8873 10.8258 -32.892 -1.5989 -25.7286 -4.7525 -10.6674 TIMING: 43317000 CPU: 19322.9, 0.00899095/step Wall: 19322.9, 0.00899095/step, 16.6907 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43317000 1814.6328 10194.1665 6866.1108 79.5911 -68085.5567 -452.4369 0.0000 0.0000 22013.5849 -27569.9074 311.0851 -49583.4923 -27403.8236 308.8346 494.9783 530.5255 310078.4067 -10.0299 -10.1545 LDB: ============= START OF LOAD BALANCING ============== 19327.5 LDB: ============== END OF LOAD BALANCING =============== 19327.5 LDB: =============== DONE WITH MIGRATION ================ 19327.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19327.9 LDB: Largest compute 2751 load 0.035165 is 11.7% of average load 0.300477 LDB: Average compute 0.011315 is 3.8% of average load 0.300477 LDB: TIME 19327.9 LOAD: AVG 0.300477 MAX 0.319217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19327.9 LOAD: AVG 0.300477 MAX 0.319217 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19327.9 LOAD: AVG 0.300477 MAX 0.318505 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19327.9 LDB: =============== DONE WITH MIGRATION ================ 19327.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43317500 -398.152 -183.792 293.975 -183.792 -440.777 -54.9017 293.975 -54.9017 28.5686 GPRESSURE: 43317500 -231.698 59.506 230.55 -182.493 -354.191 -265.748 255.906 -22.1683 -181.368 PRESSAVG: 43317500 1.87 25.5685 27.8446 25.5685 -31.3658 -8.17398 27.8446 -8.17398 -12.0661 GPRESSAVG: 43317500 4.35362 25.5548 28.204 24.1885 -30.9258 -7.54223 28.6753 -9.11305 -13.3797 TIMING: 43317500 CPU: 19327.4, 0.00894641/step Wall: 19327.4, 0.00894641/step, 16.6068 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43317500 1864.8301 10362.8795 6828.4324 73.6990 -67647.6513 -740.3101 0.0000 0.0000 22026.0558 -27232.0646 311.2613 -49258.1203 -27058.3500 308.8398 -270.1201 -255.7521 310977.7948 -13.8540 -13.3173 PRESSURE: 43318000 72.4768 -553.413 -48.1095 -553.413 220.903 -298.953 -48.1095 -298.953 -93.3672 GPRESSURE: 43318000 89.6325 -460.3 -145.991 -570.768 306.49 -303.011 45.2257 -320.71 -191.717 PRESSAVG: 43318000 33.7478 17.6946 18.7217 17.6946 28.3535 -30.2412 18.7217 -30.2412 3.3655 GPRESSAVG: 43318000 34.5675 18.7948 19.6236 18.1301 27.3088 -29.7987 20.0528 -30.5146 2.81685 TIMING: 43318000 CPU: 19331.9, 0.0090029/step Wall: 19331.9, 0.0090029/step, 16.7104 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43318000 1829.6866 10416.1276 6805.2816 88.4904 -67580.6390 -672.0572 0.0000 0.0000 22091.6272 -27021.4828 312.1879 -49113.1100 -26851.3271 310.7906 66.6710 68.1352 310435.5266 21.8223 21.5644 PRESSURE: 43318500 -137.831 -262.411 278.18 -262.411 -585.376 192.633 278.18 192.633 344.964 GPRESSURE: 43318500 -54.4518 -388.955 156.046 -364.761 -468.198 38.6667 208.798 259.826 219.872 PRESSAVG: 43318500 0.123271 -16.8714 -24.2709 -16.8714 6.49283 -98.4556 -24.2709 -98.4556 -15.4672 GPRESSAVG: 43318500 -1.20284 -19.9392 -24.7241 -17.097 5.14532 -98.6524 -24.8856 -97.8613 -17.8619 TIMING: 43318500 CPU: 19336.4, 0.00899241/step Wall: 19336.4, 0.00899241/step, 16.6897 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43318500 1808.8673 10333.7820 6834.3350 84.3711 -67884.4809 -427.4578 0.0000 0.0000 21980.8161 -27269.7673 310.6220 -49250.5835 -27101.9300 311.3532 -126.0808 -100.9259 311019.4740 -2.9504 -4.6398 LDB: ============= START OF LOAD BALANCING ============== 19341.9 LDB: ============== END OF LOAD BALANCING =============== 19341.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19341.9 LDB: ============= START OF LOAD BALANCING ============== 19342.3 LDB: Largest compute 101 load 0.036821 is 12.2% of average load 0.301695 LDB: Average compute 0.011320 is 3.8% of average load 0.301695 LDB: TIME 19342.3 LOAD: AVG 0.301695 MAX 0.32431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19342.3 LOAD: AVG 0.301695 MAX 0.32431 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19342.3 LOAD: AVG 0.301695 MAX 0.3197 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19342.3 LDB: =============== DONE WITH MIGRATION ================ 19342.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43319000 -278.421 -20.7598 86.6654 -20.7598 -366.11 81.1391 86.6654 81.1391 -71.5112 GPRESSURE: 43319000 -127.247 -78.8169 158.52 -27.3425 -289.771 53.196 308.007 180.606 -151.99 PRESSAVG: 43319000 46.2377 -11.337 -23.2505 -11.337 -33.0943 -1.95771 -23.2505 -1.95771 -4.54672 GPRESSAVG: 43319000 46.6643 -10.2316 -22.5341 -11.2402 -34.7013 -2.03413 -23.0266 -0.536918 -3.6865 TIMING: 43319000 CPU: 19340.9, 0.00899782/step Wall: 19340.9, 0.00899782/step, 16.6985 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43319000 1941.5668 10277.5130 6848.2035 79.7787 -67771.1528 -410.9031 0.0000 0.0000 22014.1960 -27020.7979 311.0937 -49034.9939 -26844.8576 311.3549 -238.6807 -189.6693 310819.3067 2.8655 2.7588 PRESSURE: 43319500 -341.599 -145.752 249.927 -145.752 -493.588 -60.1192 249.927 -60.1192 -150.23 GPRESSURE: 43319500 -334.579 16.1135 373.83 -168.995 -551.982 -165.441 298.667 -37.3089 -111.339 PRESSAVG: 43319500 83.7451 6.5794 -101.243 6.5794 -80.8722 -35.287 -101.243 -35.287 27.4651 GPRESSAVG: 43319500 82.6833 6.24662 -101.564 6.10929 -81.0075 -33.154 -99.9237 -36.2195 26.4742 TIMING: 43319500 CPU: 19345.4, 0.00896548/step Wall: 19345.4, 0.00896548/step, 16.6372 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43319500 1940.6699 10427.8715 6832.8019 90.5216 -67654.2587 -637.5126 0.0000 0.0000 22019.6154 -26980.2910 311.1703 -48999.9063 -26804.1298 312.1362 -328.4723 -332.6334 311868.8490 10.1127 9.3833 WRITING COORDINATES TO DCD FILE AT STEP 43320000 WRITING COORDINATES TO RESTART FILE AT STEP 43320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43320000 513.163 34.2495 -35.6779 34.2495 357.308 290.896 -35.6779 290.896 -217.444 GPRESSURE: 43320000 424.663 156.878 75.8724 -77.4414 386.554 285.203 -96.2119 318.791 -103.43 PRESSAVG: 43320000 40.9295 0.994625 -22.37 0.994625 -48.8327 -45.7181 -22.37 -45.7181 -12.0905 GPRESSAVG: 43320000 41.9464 2.50268 -22.8078 0.491835 -49.8342 -47.589 -20.6955 -44.8187 -11.6075 TIMING: 43320000 CPU: 19349.9, 0.00899699/step Wall: 19349.9, 0.00899699/step, 16.6944 hours remaining, 3726.070312 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: 43320000 1881.3998 10290.7234 6855.4470 81.5861 -67569.5700 -756.7677 0.0000 0.0000 22038.9700 -27178.2114 311.4438 -49217.1815 -27007.3418 311.9910 217.6755 235.9289 311680.1240 -6.6646 -6.4984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43320000 PRESSURE: 43320500 -164.307 -173.617 217.407 -173.617 -376.072 249.982 217.407 249.982 59.5832 GPRESSURE: 43320500 -33.6222 -102.371 162.326 -40.6211 -253.267 313.904 135.622 231.401 -73.1489 PRESSAVG: 43320500 33.231 62.0454 -78.1298 62.0454 8.3463 2.7029 -78.1298 2.7029 10.2503 GPRESSAVG: 43320500 35.0577 60.9159 -79.1988 64.1159 7.7463 1.04664 -81.3888 1.59931 10.3836 TIMING: 43320500 CPU: 19354.4, 0.00901585/step Wall: 19354.4, 0.00901585/step, 16.7282 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43320500 1883.3606 10272.8315 6894.7553 81.0378 -67856.0295 -454.2471 0.0000 0.0000 21969.4856 -27208.8058 310.4619 -49178.2914 -27039.6789 311.2598 -160.2654 -120.0127 310105.1572 17.2759 17.7292 LDB: ============= START OF LOAD BALANCING ============== 19356.3 LDB: ============== END OF LOAD BALANCING =============== 19356.3 LDB: =============== DONE WITH MIGRATION ================ 19356.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19356.7 LDB: Largest compute 280 load 0.037330 is 12.4% of average load 0.301378 LDB: Average compute 0.011391 is 3.8% of average load 0.301378 LDB: TIME 19356.7 LOAD: AVG 0.301378 MAX 0.328181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19356.7 LOAD: AVG 0.301378 MAX 0.328181 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19356.7 LOAD: AVG 0.301378 MAX 0.319225 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19356.7 LDB: =============== DONE WITH MIGRATION ================ 19356.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43321000 70.8336 -57.9104 -365.723 -57.9104 -488.276 348.733 -365.723 348.733 -377.798 GPRESSURE: 43321000 40.4921 64.117 -388.326 -180.527 -333.068 377.713 -203.617 167.088 -448.536 PRESSAVG: 43321000 37.2486 -82.8272 -77.6074 -82.8272 -22.2072 4.28972 -77.6074 4.28972 -16.072 GPRESSAVG: 43321000 35.8505 -82.241 -78.5552 -84.4128 -22.6724 6.17754 -75.391 3.61027 -17.4514 TIMING: 43321000 CPU: 19358.9, 0.0089588/step Wall: 19358.9, 0.0089588/step, 16.6211 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43321000 1871.0615 10200.3798 6840.1123 92.6343 -67875.0605 -569.8855 0.0000 0.0000 22034.2574 -27406.5007 311.3772 -49440.7581 -27230.6576 310.2291 -265.0799 -247.0374 310154.2083 -0.3436 -1.4244 PRESSURE: 43321500 -4.71772 -97.836 85.8848 -97.836 -0.769873 -212.663 85.8848 -212.663 265.671 GPRESSURE: 43321500 -34.575 75.3553 85.2043 -128.965 32.0157 -169.337 96.0831 -81.5583 297.598 PRESSAVG: 43321500 -18.689 -37.2731 45.4286 -37.2731 -11.765 5.81172 45.4286 5.81172 19.4967 GPRESSAVG: 43321500 -19.3661 -38.2031 45.8823 -36.138 -13.0063 4.11291 43.7318 6.86852 18.8451 TIMING: 43321500 CPU: 19363.3, 0.00894654/step Wall: 19363.3, 0.00894654/step, 16.5971 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43321500 1887.6687 10384.2511 6860.4892 85.3026 -67909.5065 -640.5887 0.0000 0.0000 21940.4129 -27391.9707 310.0511 -49332.3837 -27224.6845 309.3767 86.7277 98.3461 308962.3020 -3.6524 -4.5091 PRESSURE: 43322000 -59.8247 23.9413 132.307 23.9413 -192.632 157.814 132.307 157.814 156.537 GPRESSURE: 43322000 -42.7616 -148.892 198.919 -101.226 -199.74 89.5004 -43.5715 209.946 207.783 PRESSAVG: 43322000 21.6888 -36.8623 -4.32926 -36.8623 -7.67251 25.623 -4.32926 25.623 8.16414 GPRESSAVG: 43322000 19.8298 -36.4641 -6.30686 -34.7784 -7.27669 27.7619 -4.66605 24.0185 8.29163 TIMING: 43322000 CPU: 19367.8, 0.00901336/step Wall: 19367.8, 0.00901336/step, 16.7198 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43322000 1860.6939 10370.5044 6864.9530 83.5699 -67908.7030 -614.3141 0.0000 0.0000 21930.1858 -27413.1102 309.9065 -49343.2960 -27245.4469 309.7519 -31.9732 -11.5728 311478.6718 7.3935 6.9482 LDB: ============= START OF LOAD BALANCING ============== 19370.7 LDB: ============== END OF LOAD BALANCING =============== 19370.7 LDB: =============== DONE WITH MIGRATION ================ 19370.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19371 LDB: Largest compute 2597 load 0.037268 is 12.4% of average load 0.299481 LDB: Average compute 0.011309 is 3.8% of average load 0.299481 LDB: TIME 19371.1 LOAD: AVG 0.299481 MAX 0.324005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19371.1 LOAD: AVG 0.299481 MAX 0.324005 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19371.1 LOAD: AVG 0.299481 MAX 0.317069 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19371.1 LDB: =============== DONE WITH MIGRATION ================ 19371.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43322500 -745.177 98.1395 -75.5466 98.1395 -341.389 -83.6285 -75.5466 -83.6285 134.124 GPRESSURE: 43322500 -606.775 264.343 -51.1837 180.151 -299.312 -99.2776 28.4925 -56.2526 71.9785 PRESSAVG: 43322500 14.3905 21.0352 7.51969 21.0352 -28.6515 11.8882 7.51969 11.8882 -11.5366 GPRESSAVG: 43322500 15.8573 20.6252 6.85898 20.2653 -29.0217 12.8289 7.50911 14.0982 -12.4006 TIMING: 43322500 CPU: 19372.4, 0.00903613/step Wall: 19372.4, 0.00903613/step, 16.7608 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43322500 1905.3598 10348.8520 6819.5698 71.4383 -67890.7322 -421.9845 0.0000 0.0000 21806.4697 -27361.0272 308.1582 -49167.4969 -27191.5628 309.7618 -317.4806 -278.0362 311169.7471 -8.5992 -8.5217 PRESSURE: 43323000 -348.774 293.673 -222.759 293.673 -176.563 91.3334 -222.759 91.3334 -217.91 GPRESSURE: 43323000 -430.354 159.018 -271.284 281.482 -145.587 44.3141 -302.348 -1.63045 -137.24 PRESSAVG: 43323000 -60.7464 51.7612 -14.3955 51.7612 61.2943 5.62723 -14.3955 5.62723 18.3709 GPRESSAVG: 43323000 -59.5683 52.4273 -14.4361 53.0514 60.2055 5.01473 -14.8839 4.58654 18.6694 TIMING: 43323000 CPU: 19376.9, 0.00908828/step Wall: 19376.9, 0.00908828/step, 16.8562 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43323000 1882.1464 10369.9566 6862.9547 85.6384 -67860.6716 -581.3665 0.0000 0.0000 21990.1458 -27251.1963 310.7539 -49241.3421 -27070.2086 309.4751 -247.7491 -237.7272 311329.3382 6.3063 6.4355 PRESSURE: 43323500 243.592 101.154 462.475 101.154 -105.652 -276.206 462.475 -276.206 -220.299 GPRESSURE: 43323500 149.705 -68.6107 544.817 86.4162 49.0309 -248.569 278.89 -235.184 -297.132 PRESSAVG: 43323500 -1.66023 18.0405 -5.4255 18.0405 -64.1053 57.2801 -5.4255 57.2801 18.5204 GPRESSAVG: 43323500 -3.31183 16.338 -6.05713 17.6719 -63.8249 58.1351 -5.47768 56.8512 17.1469 TIMING: 43323500 CPU: 19381.4, 0.00898462/step Wall: 19381.4, 0.00898462/step, 16.6627 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43323500 1904.7900 10419.4413 6820.4368 88.4926 -67799.7427 -601.1098 0.0000 0.0000 21976.6048 -27191.0871 310.5625 -49167.6919 -27013.6609 310.3629 -27.4529 -32.7986 312380.8277 -15.7484 -16.6633 LDB: ============= START OF LOAD BALANCING ============== 19385.1 LDB: ============== END OF LOAD BALANCING =============== 19385.1 LDB: =============== DONE WITH MIGRATION ================ 19385.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19385.5 LDB: Largest compute 2528 load 0.036070 is 12.0% of average load 0.299536 LDB: Average compute 0.011284 is 3.8% of average load 0.299536 LDB: TIME 19385.5 LOAD: AVG 0.299536 MAX 0.320302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19385.5 LOAD: AVG 0.299536 MAX 0.320302 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19385.5 LOAD: AVG 0.299536 MAX 0.317315 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19385.5 LDB: =============== DONE WITH MIGRATION ================ 19385.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43324000 160.66 -101.997 191.955 -101.997 -409.14 -65.3012 191.955 -65.3012 393.894 GPRESSURE: 43324000 246.433 32.3158 122.256 46.9859 -256.271 -38.2524 225.831 -14.4337 195.684 PRESSAVG: 43324000 31.2299 26.3532 -23.6668 26.3532 -18.6092 41.7862 -23.6668 41.7862 23.7133 GPRESSAVG: 43324000 30.2691 26.9688 -23.045 25.154 -20.3431 40.9277 -24.5756 43.0801 23.3908 TIMING: 43324000 CPU: 19385.9, 0.00895865/step Wall: 19385.9, 0.00895865/step, 16.6133 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43324000 1830.7080 10320.4786 6849.4951 74.6541 -67880.2945 -593.8133 0.0000 0.0000 21961.6788 -27437.0932 310.3516 -49398.7720 -27260.0954 309.3292 48.4714 61.9485 311558.3535 12.1113 11.1056 PRESSURE: 43324500 -610.448 51.8296 -384.431 51.8296 -334.796 -37.4002 -384.431 -37.4002 -83.0927 GPRESSURE: 43324500 -575.993 44.6823 -520.074 184.02 -242.209 -36.6319 -357.838 -101.453 -70.3477 PRESSAVG: 43324500 9.06043 44.3478 -64.1076 44.3478 0.290768 17.5223 -64.1076 17.5223 2.0186 GPRESSAVG: 43324500 10.0811 43.6332 -65.2131 43.9099 0.256052 17.0259 -62.4473 17.6486 2.84563 TIMING: 43324500 CPU: 19390.4, 0.0089701/step Wall: 19390.4, 0.0089701/step, 16.6333 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43324500 1840.4100 10322.6203 6882.1602 82.6351 -67382.9535 -861.7645 0.0000 0.0000 21794.2923 -27322.6002 307.9861 -49116.8925 -27146.7501 308.9164 -342.7788 -296.1833 311151.7123 3.7899 4.3942 WRITING COORDINATES TO DCD FILE AT STEP 43325000 WRITING COORDINATES TO RESTART FILE AT STEP 43325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43325000 -300.755 -164.282 145.101 -164.282 -583.724 -114.944 145.101 -114.944 -794.121 GPRESSURE: 43325000 -323.839 -97.2976 87.9163 -305.001 -545.68 -212.024 194.067 -112.689 -732.455 PRESSAVG: 43325000 9.65712 18.9591 29.9118 18.9591 11.1581 15.8812 29.9118 15.8812 -3.84919 GPRESSAVG: 43325000 9.93953 17.982 29.4103 18.2421 11.3308 15.9329 29.1627 14.6981 -1.55647 TIMING: 43325000 CPU: 19394.9, 0.00906629/step Wall: 19394.9, 0.00906629/step, 16.8104 hours remaining, 3726.070312 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: 43325000 1930.5903 10328.9886 6765.6386 77.9868 -67686.1905 -752.0889 0.0000 0.0000 22023.6420 -27311.4330 311.2272 -49335.0750 -27137.1258 310.0401 -559.5330 -533.9914 312243.0442 5.6554 6.5713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43325000 LDB: ============= START OF LOAD BALANCING ============== 19399.6 LDB: ============== END OF LOAD BALANCING =============== 19399.6 LDB: =============== DONE WITH MIGRATION ================ 19399.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19399.9 LDB: Largest compute 2597 load 0.037229 is 12.3% of average load 0.301662 LDB: Average compute 0.011363 is 3.8% of average load 0.301662 LDB: TIME 19399.9 LOAD: AVG 0.301662 MAX 0.321806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19399.9 LOAD: AVG 0.301662 MAX 0.321806 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19399.9 LOAD: AVG 0.301662 MAX 0.319623 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19399.9 LDB: =============== DONE WITH MIGRATION ================ 19399.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43325500 -220.148 33.1954 -198.393 33.1954 109.781 69.8671 -198.393 69.8671 -238.194 GPRESSURE: 43325500 -295.619 -42.8274 -12.1974 -75.9126 166.899 189.4 -107.932 21.7034 -122.412 PRESSAVG: 43325500 18.9575 -11.8615 15.6373 -11.8615 -28.2093 28.4501 15.6373 28.4501 1.0982 GPRESSAVG: 43325500 18.3936 -11.4268 13.8576 -12.489 -30.5147 28.2621 14.6523 27.2556 1.44938 TIMING: 43325500 CPU: 19399.4, 0.00907489/step Wall: 19399.4, 0.00907489/step, 16.8251 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43325500 1857.5010 10355.2714 6882.5005 87.5659 -67832.8240 -747.5116 0.0000 0.0000 21939.9013 -27457.5954 310.0438 -49397.4967 -27277.3244 310.0300 -116.1872 -83.7107 311099.8340 -2.7179 -3.5573 PRESSURE: 43326000 316.636 249.631 47.8338 249.631 229.132 -10.6901 47.8338 -10.6901 504.646 GPRESSURE: 43326000 336.587 151.256 212.559 194.42 180.338 -29.1994 155.18 71.4844 598.763 PRESSAVG: 43326000 53.7535 21.5771 39.6374 21.5771 -12.7123 63.0362 39.6374 63.0362 26.7787 GPRESSAVG: 43326000 53.3546 22.9617 39.9518 19.0111 -12.6071 63.0783 39.841 63.2514 26.8636 TIMING: 43326000 CPU: 19403.9, 0.00903463/step Wall: 19403.9, 0.00903463/step, 16.7492 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43326000 1931.6220 10361.3437 6864.5044 77.1040 -68116.7401 -485.4643 0.0000 0.0000 22126.9813 -27240.6489 312.6875 -49367.6302 -27071.6689 309.9364 350.1378 371.8960 309482.0815 22.6066 22.5370 PRESSURE: 43326500 415.517 263.966 72.4648 263.966 46.2883 218.548 72.4648 218.548 1248.14 GPRESSURE: 43326500 611.955 475.678 23.2967 172.141 98.1514 99.436 -172.602 150.509 1121.12 PRESSAVG: 43326500 75.2012 18.361 49.0835 18.361 -72.3579 42.0944 49.0835 42.0944 45.7725 GPRESSAVG: 43326500 76.2522 17.4519 47.5682 18.8004 -74.6958 41.2483 49.9572 42.318 45.2818 TIMING: 43326500 CPU: 19408.4, 0.0089557/step Wall: 19408.4, 0.00895571/step, 16.6016 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43326500 1882.2079 10371.2289 6822.9934 82.9493 -68009.0967 -457.9889 0.0000 0.0000 21937.1872 -27370.5190 310.0055 -49307.7061 -27186.3228 310.6217 569.9810 610.4088 310432.5582 16.2053 15.6127 LDB: ============= START OF LOAD BALANCING ============== 19414 LDB: ============== END OF LOAD BALANCING =============== 19414 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19414 LDB: ============= START OF LOAD BALANCING ============== 19414.3 LDB: Largest compute 2597 load 0.038698 is 12.9% of average load 0.301092 LDB: Average compute 0.011352 is 3.8% of average load 0.301092 LDB: TIME 19414.3 LOAD: AVG 0.301092 MAX 0.324416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19414.3 LOAD: AVG 0.301092 MAX 0.324416 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19414.3 LOAD: AVG 0.301092 MAX 0.319142 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19414.3 LDB: =============== DONE WITH MIGRATION ================ 19414.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43327000 -344.044 66.2554 -61.2496 66.2554 511.739 146.293 -61.2496 146.293 262.503 GPRESSURE: 43327000 -411.379 81.4212 1.45315 18.829 555.209 279.501 -148.742 284.39 324.02 PRESSAVG: 43327000 48.3712 -7.76713 1.85538 -7.76713 -6.99002 63.6362 1.85538 63.6362 10.443 GPRESSAVG: 43327000 48.4771 -8.41123 3.47798 -8.64742 -4.70337 64.061 1.83652 63.0973 8.65272 TIMING: 43327000 CPU: 19412.9, 0.00905066/step Wall: 19412.9, 0.00905066/step, 16.7764 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43327000 1912.9369 10386.1329 6890.4144 82.7845 -68036.6031 -482.7871 0.0000 0.0000 21985.4482 -27261.6732 310.6875 -49247.1215 -27090.6792 310.4429 143.3994 155.9499 309651.8446 17.2747 17.4755 PRESSURE: 43327500 89.0463 348.757 3.84119 348.757 586.163 212.633 3.84119 212.633 -216.352 GPRESSURE: 43327500 143.42 137.093 -40.505 237.282 493.791 162.974 -99.0879 148.929 -101.855 PRESSAVG: 43327500 -44.6118 -3.16106 -32.3886 -3.16106 62.9735 28.8834 -32.3886 28.8834 27.0895 GPRESSAVG: 43327500 -44.0378 -2.7258 -32.7051 -5.13831 61.5614 30.0177 -33.9478 28.6676 29.3121 TIMING: 43327500 CPU: 19417.4, 0.00899885/step Wall: 19417.4, 0.00899885/step, 16.6791 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43327500 1836.8663 10344.7945 6857.4718 82.8676 -67808.5866 -679.9003 0.0000 0.0000 21921.3664 -27445.1203 309.7819 -49366.4867 -27275.3486 310.4443 152.9524 178.4519 309618.8491 15.1504 15.6119 PRESSURE: 43328000 -213.244 187.564 343.014 187.564 73.2292 -169.932 343.014 -169.932 -231.745 GPRESSURE: 43328000 -118.034 52.0459 273.977 249.064 0.636574 -340.191 376.509 -101.041 -202.911 PRESSAVG: 43328000 24.2732 -48.4278 62.9406 -48.4278 -11.3993 6.1689 62.9406 6.1689 29.0299 GPRESSAVG: 43328000 25.3404 -48.5168 61.4687 -47.3395 -12.8755 6.74297 64.9619 7.97286 29.5197 TIMING: 43328000 CPU: 19422, 0.00901123/step Wall: 19422, 0.00901123/step, 16.7008 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43328000 1885.2119 10314.8599 6912.4876 77.8656 -68266.2606 -413.1695 0.0000 0.0000 21940.2442 -27548.7609 310.0487 -49489.0052 -27378.2621 308.8687 -123.9199 -106.7698 310633.4826 13.9680 13.9949 PRESSURE: 43328500 -111.654 -73.6417 4.25831 -73.6417 -271.293 491.705 4.25831 491.705 70.6626 GPRESSURE: 43328500 -64.67 15.8752 -80.3922 -178.536 -301.678 380.221 -145.459 361.986 66.7042 PRESSAVG: 43328500 2.49872 77.1184 -15.1802 77.1184 38.7896 -3.79308 -15.1802 -3.79308 24.4875 GPRESSAVG: 43328500 2.19757 77.0186 -14.4445 77.5116 38.373 -4.57713 -18.0423 -5.88911 24.8528 TIMING: 43328500 CPU: 19426.4, 0.00895064/step Wall: 19426.4, 0.00895064/step, 16.5873 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43328500 1926.1053 10466.5494 6901.3374 71.0012 -67894.4345 -541.7622 0.0000 0.0000 21686.0415 -27385.1620 306.4564 -49071.2034 -27221.1709 309.7435 -104.0947 -99.8811 311117.8560 21.9253 21.8078 LDB: ============= START OF LOAD BALANCING ============== 19428.4 LDB: ============== END OF LOAD BALANCING =============== 19428.4 LDB: =============== DONE WITH MIGRATION ================ 19428.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19428.7 LDB: Largest compute 280 load 0.038256 is 12.7% of average load 0.300855 LDB: Average compute 0.011337 is 3.8% of average load 0.300855 LDB: TIME 19428.7 LOAD: AVG 0.300855 MAX 0.324862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19428.7 LOAD: AVG 0.300855 MAX 0.324862 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19428.7 LOAD: AVG 0.300855 MAX 0.318889 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19428.7 LDB: =============== DONE WITH MIGRATION ================ 19428.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43329000 -28.1843 -267.485 -71.1274 -267.485 -498.764 -5.34842 -71.1274 -5.34842 716.074 GPRESSURE: 43329000 78.3252 -242.85 -116.953 -185.383 -378.255 51.228 -209.276 23.6452 593.777 PRESSAVG: 43329000 42.1211 0.693748 -62.7507 0.693748 -30.8766 35.1429 -62.7507 35.1429 11.7461 GPRESSAVG: 43329000 42.7828 0.88852 -61.4743 1.48697 -29.8924 35.0555 -60.1908 35.7704 11.0258 TIMING: 43329000 CPU: 19430.9, 0.0089832/step Wall: 19430.9, 0.0089832/step, 16.6464 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43329000 1916.6198 10218.3393 6851.8642 95.6585 -68032.4369 -547.2194 0.0000 0.0000 22038.9963 -27458.1781 311.4442 -49497.1744 -27284.3885 309.6190 63.0419 97.9490 310861.7455 7.6635 7.9721 PRESSURE: 43329500 -311.077 60.1232 101.251 60.1232 -9.93306 172.346 101.251 172.346 -913.47 GPRESSURE: 43329500 -247.041 -99.0469 111.04 2.8725 -158.6 90.8953 -43.4828 145.235 -817.848 PRESSAVG: 43329500 -20.3793 12.5659 -6.59959 12.5659 -63.7801 56.5123 -6.59959 56.5123 22.7962 GPRESSAVG: 43329500 -20.1292 13.2065 -6.41213 10.0776 -63.7635 57.3442 -7.12206 54.1852 22.6126 TIMING: 43329500 CPU: 19435.4, 0.00902146/step Wall: 19435.4, 0.00902146/step, 16.716 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43329500 1905.7160 10305.9601 6921.1344 86.2401 -67714.9275 -674.7629 0.0000 0.0000 21679.2703 -27491.3695 306.3607 -49170.6398 -27321.0684 308.6617 -411.4933 -407.8298 311476.4670 -20.4544 -20.4267 WRITING COORDINATES TO DCD FILE AT STEP 43330000 WRITING COORDINATES TO RESTART FILE AT STEP 43330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43330000 -43.505 -207.712 122.841 -207.712 177.741 -188.584 122.841 -188.584 172.852 GPRESSURE: 43330000 50.9579 -189.072 121.137 -282.238 216.879 -237.449 169.29 -122.704 177.968 PRESSAVG: 43330000 48.5331 -20.6569 18.5317 -20.6569 -44.7903 53.3407 18.5317 53.3407 9.69063 GPRESSAVG: 43330000 48.5877 -21.2289 18.4897 -19.8769 -44.0302 54.0517 20.0756 54.1963 8.08476 TIMING: 43330000 CPU: 19439.9, 0.00896967/step Wall: 19439.9, 0.00896967/step, 16.6188 hours remaining, 3726.070312 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: 43330000 1871.5208 10316.7956 6842.9502 90.4206 -67794.3832 -570.6140 0.0000 0.0000 22062.5826 -27180.7274 311.7775 -49243.3100 -27002.3527 309.4841 102.3625 148.6015 310392.2838 4.4778 4.2141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43330000 LDB: ============= START OF LOAD BALANCING ============== 19442.7 LDB: ============== END OF LOAD BALANCING =============== 19442.7 LDB: =============== DONE WITH MIGRATION ================ 19442.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19443.1 LDB: Largest compute 137 load 0.036723 is 12.2% of average load 0.302026 LDB: Average compute 0.011394 is 3.8% of average load 0.302026 LDB: TIME 19443.1 LOAD: AVG 0.302026 MAX 0.3273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19443.1 LOAD: AVG 0.302026 MAX 0.3273 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19443.1 LOAD: AVG 0.302026 MAX 0.319453 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19443.1 LDB: =============== DONE WITH MIGRATION ================ 19443.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43330500 -18.8034 91.5852 248.59 91.5852 -576.971 82.5452 248.59 82.5452 -441.617 GPRESSURE: 43330500 -81.5421 259.189 187.012 198.425 -659.349 -67.0118 298.513 4.38458 -240.936 PRESSAVG: 43330500 23.7852 29.9909 -12.164 29.9909 31.7615 -8.86072 -12.164 -8.86072 40.2242 GPRESSAVG: 43330500 21.9546 32.4569 -11.9707 30.0522 32.8445 -8.75084 -11.4377 -9.69426 39.7689 TIMING: 43330500 CPU: 19444.4, 0.00898387/step Wall: 19444.4, 0.00898387/step, 16.6439 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43330500 1860.8217 10296.9968 6860.1602 91.0231 -67849.0813 -512.2378 0.0000 0.0000 21795.3970 -27456.9204 308.0018 -49252.3174 -27289.3744 309.3487 -345.7971 -327.2756 310349.6346 31.9236 31.5227 PRESSURE: 43331000 210.663 -130.32 255.438 -130.32 -215.852 181.36 255.438 181.36 -345.459 GPRESSURE: 43331000 104.02 -147.241 473.55 -154.433 -54.5727 308.041 107.238 33.5328 -334.48 PRESSAVG: 43331000 13.2585 -61.8865 0.545117 -61.8865 -9.74118 45.083 0.545117 45.083 11.3538 GPRESSAVG: 43331000 15.2385 -61.5907 -0.342756 -62.7853 -11.5118 43.511 2.07443 47.0705 11.4203 TIMING: 43331000 CPU: 19448.9, 0.00903183/step Wall: 19448.9, 0.00903183/step, 16.7315 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43331000 1914.9000 10411.2164 6887.9804 78.8104 -67995.4232 -591.7174 0.0000 0.0000 21925.6402 -27368.5932 309.8423 -49294.2334 -27194.8388 310.1239 -116.8824 -95.0110 309936.8519 4.9571 5.0490 PRESSURE: 43331500 42.8107 -283.357 36.6798 -283.357 529.758 18.7112 36.6798 18.7112 -123.645 GPRESSURE: 43331500 144.818 -170.938 -63.0653 -325.763 586.244 -63.2169 228.691 -60.3139 -210.386 PRESSAVG: 43331500 112.974 4.88479 13.776 4.88479 -84.0067 -8.20168 13.776 -8.20168 8.34623 GPRESSAVG: 43331500 112.586 3.98943 12.6033 4.93537 -83.006 -8.55389 14.9737 -9.46371 5.94048 TIMING: 43331500 CPU: 19453.4, 0.00891521/step Wall: 19453.4, 0.00891521/step, 16.5142 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43331500 1918.6029 10270.9093 6839.0702 89.5193 -67795.3766 -585.9679 0.0000 0.0000 21761.1459 -27502.0969 307.5177 -49263.2428 -27336.8443 308.9639 149.6410 173.5589 309940.2516 12.4378 11.8402 LDB: ============= START OF LOAD BALANCING ============== 19457.1 LDB: ============== END OF LOAD BALANCING =============== 19457.1 LDB: =============== DONE WITH MIGRATION ================ 19457.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19457.5 LDB: Largest compute 112 load 0.036480 is 12.1% of average load 0.301179 LDB: Average compute 0.011360 is 3.8% of average load 0.301179 LDB: TIME 19457.5 LOAD: AVG 0.301179 MAX 0.332756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19457.5 LOAD: AVG 0.301179 MAX 0.332756 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19457.5 LOAD: AVG 0.301179 MAX 0.318937 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19457.5 LDB: =============== DONE WITH MIGRATION ================ 19457.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43332000 -30.8347 247.821 69.8581 247.821 -167.605 16.0091 69.8581 16.0091 0.266841 GPRESSURE: 43332000 29.3246 117.595 237.114 158.103 -188.237 241.833 153.819 -166.769 27.0171 PRESSAVG: 43332000 12.8059 -6.98452 55.9392 -6.98452 -39.4664 28.5159 55.9392 28.5159 -10.4434 GPRESSAVG: 43332000 12.9299 -7.82263 55.2912 -6.39698 -38.0878 28.9211 54.6579 28.3144 -9.87683 TIMING: 43332000 CPU: 19457.9, 0.00897111/step Wall: 19457.9, 0.00897111/step, 16.6165 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43332000 1863.4394 10330.2453 6860.9882 82.3773 -67649.1066 -513.0136 0.0000 0.0000 21832.1480 -27192.9219 308.5211 -49025.0699 -27018.6897 309.5095 -66.0578 -43.9650 312063.7482 -12.3680 -11.6782 PRESSURE: 43332500 78.9696 -78.3255 -117.975 -78.3255 -131.597 -320.817 -117.975 -320.817 34.9276 GPRESSURE: 43332500 80.0856 -50.6627 -105.519 -65.7508 -12.46 -181.587 -161.66 -369.145 23.0413 PRESSAVG: 43332500 7.73612 48.6241 88.9316 48.6241 7.90468 19.7574 88.9316 19.7574 -26.9281 GPRESSAVG: 43332500 7.77241 49.4373 89.2125 48.5934 6.97123 19.7401 87.8824 18.301 -25.4259 TIMING: 43332500 CPU: 19462.4, 0.00900528/step Wall: 19462.4, 0.00900528/step, 16.6785 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43332500 1832.7371 10270.4053 6915.7915 87.5758 -67865.9594 -610.4833 0.0000 0.0000 21785.0780 -27584.8550 307.8559 -49369.9330 -27408.1372 308.4801 -5.9001 30.2223 310609.4036 -3.7624 -3.5607 PRESSURE: 43333000 -818.034 -97.1835 -158.685 -97.1835 -252.486 343.918 -158.685 343.918 -409.953 GPRESSURE: 43333000 -707.018 -9.09525 15.3414 88.8181 -224.843 170.472 -355.008 434.426 -436.884 PRESSAVG: 43333000 -2.01879 19.205 53.173 19.205 11.8168 -13.6511 53.173 -13.6511 30.2662 GPRESSAVG: 43333000 -1.55984 20.8314 55.0084 19.8746 10.4577 -14.2553 54.2986 -13.7594 29.9381 TIMING: 43333000 CPU: 19466.8, 0.0089232/step Wall: 19466.8, 0.0089232/step, 16.5253 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43333000 1898.2002 10363.6508 6858.2391 83.4071 -67813.7875 -648.6273 0.0000 0.0000 21964.1745 -27294.7432 310.3868 -49258.9177 -27123.4686 308.5576 -493.4906 -456.2482 311341.6885 13.3548 12.9453 LDB: ============= START OF LOAD BALANCING ============== 19471.4 LDB: ============== END OF LOAD BALANCING =============== 19471.4 LDB: =============== DONE WITH MIGRATION ================ 19471.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19471.8 LDB: Largest compute 280 load 0.038049 is 12.7% of average load 0.300162 LDB: Average compute 0.011320 is 3.8% of average load 0.300162 LDB: TIME 19471.8 LOAD: AVG 0.300162 MAX 0.319559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19471.8 LOAD: AVG 0.300162 MAX 0.319559 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19471.8 LOAD: AVG 0.300162 MAX 0.31742 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19471.8 LDB: =============== DONE WITH MIGRATION ================ 19471.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43333500 -325.615 280.666 161.185 280.666 -55.0632 83.0917 161.185 83.0917 -238.656 GPRESSURE: 43333500 -388.587 180.389 -35.9636 349.668 77.9792 108.466 91.9327 53.2562 -233.875 PRESSAVG: 43333500 -59.8315 83.4853 8.23169 83.4853 36.9197 50.8888 8.23169 50.8888 24.0954 GPRESSAVG: 43333500 -61.8132 81.2166 8.06194 83.0634 37.1483 51.191 8.64558 50.2845 23.3149 TIMING: 43333500 CPU: 19471.3, 0.00896681/step Wall: 19471.3, 0.00896681/step, 16.6048 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43333500 1846.7078 10353.2372 6834.2354 104.2742 -67389.2969 -865.2742 0.0000 0.0000 21973.0017 -27143.1146 310.5116 -49116.1164 -26968.7484 309.9075 -206.4446 -181.4944 311387.4384 0.3945 -0.4500 PRESSURE: 43334000 105.969 221.176 330.579 221.176 -123.745 141.444 330.579 141.444 -12.9425 GPRESSURE: 43334000 -23.3782 175.194 371.423 335.239 -26.3261 257.456 121.907 324.879 7.73671 PRESSAVG: 43334000 60.6971 120.537 0.682016 120.537 -83.4359 52.9348 0.682016 52.9348 -17.1913 GPRESSAVG: 43334000 58.6901 119.766 -0.169489 122.116 -84.8002 51.7868 -0.133946 54.0268 -16.5854 TIMING: 43334000 CPU: 19475.8, 0.00893588/step Wall: 19475.8, 0.00893588/step, 16.5463 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43334000 1830.5400 10287.9785 6810.1741 75.2767 -67669.0428 -553.2822 0.0000 0.0000 21945.1684 -27273.1873 310.1183 -49218.3557 -27100.3827 310.2558 -10.2393 -13.9892 311289.0264 -13.3100 -14.2318 PRESSURE: 43334500 -602.139 59.0843 -671.581 59.0843 -577.075 -257.404 -671.581 -257.404 618.687 GPRESSURE: 43334500 -346.059 202.284 -647.447 -4.03207 -626.915 -209.846 -574.514 -253.959 546.005 PRESSAVG: 43334500 -1.37644 88.7256 37.4626 88.7256 15.038 24.5567 37.4626 24.5567 25.5115 GPRESSAVG: 43334500 -2.77022 88.2937 36.6868 86.9651 15.5207 25.318 38.6771 22.8615 25.1959 TIMING: 43334500 CPU: 19480.3, 0.00907016/step Wall: 19480.3, 0.00907017/step, 16.7937 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43334500 1902.7661 10373.7485 6897.3251 84.9794 -67728.9605 -610.6620 0.0000 0.0000 21874.5949 -27206.2086 309.1209 -49080.8035 -27039.5273 309.7366 -186.8423 -142.3227 310660.0349 13.0577 12.6488 LDB: ============= START OF LOAD BALANCING ============== 19485.9 LDB: ============== END OF LOAD BALANCING =============== 19485.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19485.9 LDB: ============= START OF LOAD BALANCING ============== 19486.2 LDB: Largest compute 2597 load 0.036605 is 12.2% of average load 0.300065 LDB: Average compute 0.011350 is 3.8% of average load 0.300065 LDB: TIME 19486.2 LOAD: AVG 0.300065 MAX 0.318642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19486.2 LOAD: AVG 0.300065 MAX 0.318642 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19486.2 LOAD: AVG 0.300065 MAX 0.315966 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19486.2 LDB: =============== DONE WITH MIGRATION ================ 19486.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43335000 WRITING COORDINATES TO RESTART FILE AT STEP 43335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43335000 -252.521 -296.008 191.335 -296.008 -91.179 -19.1871 191.335 -19.1871 484.054 GPRESSURE: 43335000 -206.433 -282.241 142.311 -334.347 -51.431 -109.239 299.705 113.05 457.487 PRESSAVG: 43335000 38.1547 45.3484 -7.23826 45.3484 16.3036 35.8814 -7.23826 35.8814 -22.7555 GPRESSAVG: 43335000 36.5475 43.5588 -7.55506 48.6687 17.9391 36.8814 -6.96706 37.5296 -21.0081 TIMING: 43335000 CPU: 19484.9, 0.00911107/step Wall: 19484.9, 0.00911107/step, 16.8681 hours remaining, 3726.070312 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: 43335000 1882.9827 10314.8725 6873.3604 85.3588 -67997.4470 -523.8847 0.0000 0.0000 21962.8393 -27401.9179 310.3680 -49364.7572 -27223.0006 309.1841 46.7846 66.5410 310748.5550 10.5676 11.1595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43335000 PRESSURE: 43335500 -137.844 -113.034 -162.396 -113.034 223.397 -24.2517 -162.396 -24.2517 -16.4204 GPRESSURE: 43335500 -126.342 -218.19 -170.732 -94.8218 296.399 -41.4176 1.82453 144.988 79.4281 PRESSAVG: 43335500 6.10606 53.9645 3.39432 53.9645 13.356 26.7888 3.39432 26.7888 5.81461 GPRESSAVG: 43335500 7.34441 53.9226 3.25279 52.3731 12.2772 23.7941 3.54755 24.9206 3.59194 TIMING: 43335500 CPU: 19489.4, 0.00897237/step Wall: 19489.4, 0.00897237/step, 16.6101 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43335500 1878.8247 10316.3473 6883.7125 83.3949 -67847.3191 -609.3340 0.0000 0.0000 21724.1596 -27570.2142 306.9951 -49294.3737 -27399.7105 308.9942 23.0441 83.1616 310101.7003 8.4256 7.7379 PRESSURE: 43336000 491.068 -240.422 4.63146 -240.422 14.9277 -137.812 4.63146 -137.812 510.475 GPRESSURE: 43336000 464.039 -214.214 -2.29317 -211.616 78.7692 -109.98 -88.8501 -76.3585 560.904 PRESSAVG: 43336000 14.4222 -42.321 17.0427 -42.321 8.19865 -0.301465 17.0427 -0.301465 7.7466 GPRESSAVG: 43336000 14.8253 -42.2879 16.8238 -42.1942 7.90378 2.95432 16.1608 -3.4149 8.45123 TIMING: 43336000 CPU: 19493.8, 0.00893823/step Wall: 19493.8, 0.00893823/step, 16.5457 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43336000 1806.2053 10205.9065 6860.9528 85.5899 -67777.7540 -651.2609 0.0000 0.0000 21896.2864 -27574.0740 309.4275 -49470.3604 -27400.9076 309.2079 338.8236 367.9041 309328.3923 10.1225 10.3934 PRESSURE: 43336500 -507.326 -83.4891 -207.323 -83.4891 -192.582 299.338 -207.323 299.338 -486.099 GPRESSURE: 43336500 -487.092 -215.625 -239.099 41.734 -283.019 268.719 -383.008 402.419 -359.204 PRESSAVG: 43336500 51.1188 -25.0586 -35.0986 -25.0586 25.3103 40.2736 -35.0986 40.2736 6.9787 GPRESSAVG: 43336500 51.5232 -26.1784 -32.9125 -25.2061 24.8471 41.1464 -36.5348 41.4767 6.93388 TIMING: 43336500 CPU: 19498.3, 0.00893464/step Wall: 19498.3, 0.00893464/step, 16.5378 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43336500 1864.7272 10501.3382 6884.4039 83.0149 -67946.7571 -654.3074 0.0000 0.0000 21962.0508 -27305.5296 310.3568 -49267.5804 -27152.1360 309.0724 -395.3358 -376.4383 310707.3813 27.8026 27.7680 LDB: ============= START OF LOAD BALANCING ============== 19500.2 LDB: ============== END OF LOAD BALANCING =============== 19500.2 LDB: =============== DONE WITH MIGRATION ================ 19500.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19500.6 LDB: Largest compute 137 load 0.037043 is 12.3% of average load 0.300859 LDB: Average compute 0.011374 is 3.8% of average load 0.300859 LDB: TIME 19500.6 LOAD: AVG 0.300859 MAX 0.327554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19500.6 LOAD: AVG 0.300859 MAX 0.327554 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19500.6 LOAD: AVG 0.300859 MAX 0.317808 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19500.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19500.6 PRESSURE: 43337000 72.3082 231.73 -410.881 231.73 -260.789 -172.167 -410.881 -172.167 264.484 GPRESSURE: 43337000 -68.644 -25.6982 -338.785 203.435 -28.8671 -213.978 -369.409 -93.9949 173.533 PRESSAVG: 43337000 31.9837 -20.4886 44.1893 -20.4886 -51.5222 -21.8333 44.1893 -21.8333 19.2853 GPRESSAVG: 43337000 32.2081 -19.7077 45.1028 -20.0445 -50.5559 -20.5477 44.5147 -21.0027 18.3125 TIMING: 43337000 CPU: 19502.8, 0.00897745/step Wall: 19502.8, 0.00897745/step, 16.6158 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43337000 1838.2996 10240.7043 6890.3531 80.8990 -67823.6977 -462.7387 0.0000 0.0000 22054.2407 -27181.9399 311.6596 -49236.1806 -27006.5950 310.4350 25.3343 25.3408 310857.8245 -0.0844 -0.0118 PRESSURE: 43337500 -460.527 -390.82 -62.2338 -390.82 99.2847 -87.7488 -62.2338 -87.7488 536.886 GPRESSURE: 43337500 -320.928 -387.792 29.7212 -301.723 117.136 -50.3241 -59.2888 24.1307 414.701 PRESSAVG: 43337500 -6.27477 84.1787 -46.7881 84.1787 -29.856 -41.4111 -46.7881 -41.4111 -25.1471 GPRESSAVG: 43337500 -6.75359 85.8142 -46.1096 85.2943 -29.4375 -42.567 -45.8622 -42.4364 -24.8569 TIMING: 43337500 CPU: 19507.2, 0.00892684/step Wall: 19507.2, 0.00892684/step, 16.5209 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43337500 1898.0615 10198.8322 6868.9197 72.2395 -67745.5726 -642.9328 0.0000 0.0000 22107.8624 -27242.5901 312.4174 -49350.4525 -27067.2484 310.9284 58.5479 70.3031 310519.1326 -20.4259 -20.3493 PRESSURE: 43338000 -205.22 222.265 -303.709 222.265 19.8697 254.239 -303.709 254.239 -191.426 GPRESSURE: 43338000 -128.114 295.455 -267.095 183.602 41.7907 113.138 -279.957 84.3142 -192.73 PRESSAVG: 43338000 18.8759 81.7148 -8.20426 81.7148 -54.5428 43.6853 -8.20426 43.6853 12.7504 GPRESSAVG: 43338000 21.7513 79.254 -8.28953 81.2882 -53.2194 44.6275 -6.76381 41.6539 11.6865 TIMING: 43338000 CPU: 19511.7, 0.00892382/step Wall: 19511.7, 0.00892382/step, 16.514 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43338000 1827.2650 10317.0056 6861.3807 71.0550 -67800.7727 -611.5288 0.0000 0.0000 21936.7758 -27398.8193 309.9997 -49335.5951 -27216.4145 309.1303 -125.5918 -93.0180 311132.9820 -7.6389 -6.5938 LDB: ============= START OF LOAD BALANCING ============== 19514.5 LDB: ============== END OF LOAD BALANCING =============== 19514.5 LDB: =============== DONE WITH MIGRATION ================ 19514.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19514.9 LDB: Largest compute 2597 load 0.037861 is 12.6% of average load 0.300995 LDB: Average compute 0.011344 is 3.8% of average load 0.300995 LDB: TIME 19514.9 LOAD: AVG 0.300995 MAX 0.319319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19514.9 LOAD: AVG 0.300995 MAX 0.319319 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19514.9 LOAD: AVG 0.300995 MAX 0.318613 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19514.9 LDB: =============== DONE WITH MIGRATION ================ 19514.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43338500 -63.5612 11.5433 -42.4652 11.5433 -171.711 364.078 -42.4652 364.078 -236.655 GPRESSURE: 43338500 55.3627 -166.448 -108.97 -31.8392 -268.444 496.625 6.39291 375.647 -210.696 PRESSAVG: 43338500 4.27527 35.4204 41.3474 35.4204 -28.9632 16.9972 41.3474 16.9972 -19.8121 GPRESSAVG: 43338500 4.21631 35.1802 39.3174 34.2865 -29.2769 16.3234 42.4282 15.4777 -18.3409 TIMING: 43338500 CPU: 19516.2, 0.00898216/step Wall: 19516.2, 0.00898215/step, 16.6207 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43338500 1886.8044 10354.8196 6846.4071 98.4177 -67690.8388 -712.0236 0.0000 0.0000 21873.4409 -27342.9727 309.1046 -49216.4136 -27177.5322 309.9373 -157.3091 -141.2592 311792.3585 -14.8333 -14.4672 PRESSURE: 43339000 -43.0769 45.3699 -151.239 45.3699 -54.7731 247.428 -151.239 247.428 169.807 GPRESSURE: 43339000 6.32407 0.410923 -157.056 255.827 -32.9131 138.344 -191.893 104.311 123.221 PRESSAVG: 43339000 72.8401 111.556 -34.8607 111.556 -41.0783 63.686 -34.8607 63.686 2.56701 GPRESSAVG: 43339000 73.5107 113.511 -34.2823 111.791 -40.5983 63.441 -35.5745 65.2843 3.63825 TIMING: 43339000 CPU: 19520.7, 0.00895581/step Wall: 19520.7, 0.00895581/step, 16.5707 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43339000 1884.1068 10466.4695 6833.8629 90.6842 -67750.3184 -777.4419 0.0000 0.0000 21861.5894 -27391.0475 308.9372 -49252.6369 -27221.3544 311.2087 23.9858 32.2107 310214.7121 11.4430 12.1836 PRESSURE: 43339500 -262.441 -134.977 329.914 -134.977 -263.193 179.16 329.914 179.16 79.6796 GPRESSURE: 43339500 -208.494 3.6287 198.248 82.0722 -229.335 77.2943 433.415 80.5213 -83.9039 PRESSAVG: 43339500 24.8687 101.095 22.542 101.095 -17.2174 17.6526 22.542 17.6526 16.0968 GPRESSAVG: 43339500 23.9547 100.165 23.3379 103.069 -15.6589 17.8725 22.2145 17.4517 13.9469 TIMING: 43339500 CPU: 19525.2, 0.00895274/step Wall: 19525.2, 0.00895274/step, 16.5638 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43339500 1888.3063 10325.5868 6836.5796 84.2170 -67773.1954 -729.0755 0.0000 0.0000 22088.5715 -27279.0096 312.1448 -49367.5811 -27099.2732 310.5706 -148.6514 -173.9109 311297.2263 7.9160 7.4142 LDB: ============= START OF LOAD BALANCING ============== 19528.9 LDB: ============== END OF LOAD BALANCING =============== 19528.9 LDB: =============== DONE WITH MIGRATION ================ 19528.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19529.2 LDB: Largest compute 137 load 0.038970 is 13.0% of average load 0.298931 LDB: Average compute 0.011291 is 3.8% of average load 0.298931 LDB: TIME 19529.3 LOAD: AVG 0.298931 MAX 0.320704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19529.3 LOAD: AVG 0.298931 MAX 0.320704 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19529.3 LOAD: AVG 0.298931 MAX 0.31581 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19529.3 LDB: =============== DONE WITH MIGRATION ================ 19529.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43340000 WRITING COORDINATES TO RESTART FILE AT STEP 43340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43340000 -477.147 104.649 122.8 104.649 231.106 -13.841 122.8 -13.841 231.968 GPRESSURE: 43340000 -374.513 289.665 149.138 102.935 296.196 22.4049 70.3006 145.277 222.038 PRESSAVG: 43340000 17.7705 51.151 -10.1603 51.151 6.64081 -51.7124 -10.1603 -51.7124 13.4282 GPRESSAVG: 43340000 17.7314 51.5167 -9.66255 52.3103 4.9933 -51.1677 -11.6826 -50.8111 14.1616 TIMING: 43340000 CPU: 19529.6, 0.00898533/step Wall: 19529.6, 0.00898533/step, 16.6229 hours remaining, 3726.070312 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: 43340000 1909.3936 10455.2244 6903.7452 78.2038 -67746.8248 -574.9778 0.0000 0.0000 21791.6121 -27183.6234 307.9483 -48975.2355 -27016.3884 310.1669 -4.6908 47.9069 311111.8227 12.6132 12.2954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43340000 PRESSURE: 43340500 391.927 -229.379 211.919 -229.379 22.0407 -202.227 211.919 -202.227 679.549 GPRESSURE: 43340500 235.584 -137.091 253.12 -269.67 125.144 -110.432 215.568 -323.358 712.592 PRESSAVG: 43340500 33.4316 84.2577 -20.0696 84.2577 -28.6267 12.3636 -20.0696 12.3636 -24.6777 GPRESSAVG: 43340500 32.609 86.4991 -20.3251 80.7112 -28.8752 13.5397 -19.624 11.8652 -24.0319 TIMING: 43340500 CPU: 19534.1, 0.0089705/step Wall: 19534.1, 0.0089705/step, 16.5942 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43340500 1889.3690 10429.5894 6819.4676 92.2155 -67679.9906 -552.5210 0.0000 0.0000 21929.6375 -27072.2325 309.8988 -49001.8700 -26904.2259 310.0842 364.5056 357.7734 311865.6711 -6.6243 -6.7660 PRESSURE: 43341000 -315.923 -79.383 299.564 -79.383 148.32 -13.399 299.564 -13.399 -37.2249 GPRESSURE: 43341000 -348.011 -49.3744 231.35 -3.08103 100.471 21.3847 185.52 -57.9625 18.3448 PRESSAVG: 43341000 40.8281 77.8754 97.844 77.8754 -4.53335 -28.0639 97.844 -28.0639 0.141954 GPRESSAVG: 43341000 42.4075 78.0012 97.4054 76.5363 -3.72609 -28.0965 99.489 -29.0355 -0.584406 TIMING: 43341000 CPU: 19538.6, 0.00896083/step Wall: 19538.6, 0.00896083/step, 16.575 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43341000 1895.8214 10346.0135 6829.3701 90.5479 -67511.5260 -730.2060 0.0000 0.0000 22191.5507 -26888.4284 313.6000 -49079.9791 -26717.6376 311.3005 -68.2759 -76.3985 311071.4072 12.1456 12.6990 LDB: ============= START OF LOAD BALANCING ============== 19543.3 LDB: ============== END OF LOAD BALANCING =============== 19543.3 LDB: =============== DONE WITH MIGRATION ================ 19543.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19543.6 LDB: Largest compute 137 load 0.038136 is 12.6% of average load 0.301583 LDB: Average compute 0.011351 is 3.8% of average load 0.301583 LDB: TIME 19543.6 LOAD: AVG 0.301583 MAX 0.33403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19543.6 LOAD: AVG 0.301583 MAX 0.33403 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19543.6 LOAD: AVG 0.301583 MAX 0.31956 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19543.6 LDB: =============== DONE WITH MIGRATION ================ 19543.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43341500 337.245 87.0496 220.59 87.0496 41.6149 21.127 220.59 21.127 -192.15 GPRESSURE: 43341500 407.427 106.987 187.814 -87.1151 55.829 -33.914 193.632 71.4922 -299.042 PRESSAVG: 43341500 42.5214 46.3124 57.176 46.3124 -78.1979 15.8505 57.176 15.8505 15.3089 GPRESSAVG: 43341500 42.7467 45.2676 56.6013 49.6179 -78.6288 14.9312 53.5634 16.641 14.9152 TIMING: 43341500 CPU: 19543.1, 0.00904619/step Wall: 19543.1, 0.00904619/step, 16.7317 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43341500 1938.3320 10393.1590 6872.5567 85.9854 -67614.8736 -719.2952 0.0000 0.0000 22009.5946 -27034.5411 311.0287 -49044.1358 -26857.5831 311.5751 62.2367 54.7380 310064.7090 -6.7892 -6.9890 PRESSURE: 43342000 -123.433 -211.219 373.109 -211.219 200.342 -364.658 373.109 -364.658 -337.028 GPRESSURE: 43342000 117.816 -22.922 348.35 -145.713 15.9862 -328.8 142.573 -379.222 -411.968 PRESSAVG: 43342000 -17.3881 29.2684 22.8012 29.2684 35.6417 -45.8644 22.8012 -45.8644 -8.80072 GPRESSAVG: 43342000 -16.6945 28.6503 22.3412 29.092 34.9534 -47.2335 24.0855 -48.6689 -11.6715 TIMING: 43342000 CPU: 19547.7, 0.00904743/step Wall: 19547.7, 0.00904743/step, 16.7327 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43342000 1853.6424 10363.0241 6880.2564 88.9206 -67474.9318 -780.5820 0.0000 0.0000 21829.1423 -27240.5279 308.4786 -49069.6702 -27083.3214 311.5278 -86.7062 -92.7220 311531.8811 3.1509 2.1958 PRESSURE: 43342500 -258.262 -139.658 -264.064 -139.658 -273.573 -367.864 -264.064 -367.864 -305.074 GPRESSURE: 43342500 -256.272 -289.974 -326.012 -130.58 -319.424 -302.973 -302.745 -444.228 -275.499 PRESSAVG: 43342500 -13.7924 6.67047 16.663 6.67047 67.0043 -10.962 16.663 -10.962 -15.8654 GPRESSAVG: 43342500 -15.1675 6.38436 16.2227 5.42612 68.7835 -11.1488 16.3658 -9.52923 -15.0844 TIMING: 43342500 CPU: 19552.2, 0.00902455/step Wall: 19552.2, 0.00902455/step, 16.6891 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43342500 1892.0084 10397.6960 6869.9365 82.6188 -67806.8819 -742.8825 0.0000 0.0000 21961.2198 -27346.2850 310.3451 -49307.5048 -27171.1987 310.0716 -278.9695 -283.7315 310291.6886 12.4488 12.8438 LDB: ============= START OF LOAD BALANCING ============== 19557.7 LDB: ============== END OF LOAD BALANCING =============== 19557.7 LDB: =============== DONE WITH MIGRATION ================ 19557.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19558.1 LDB: Largest compute 121 load 0.040207 is 13.4% of average load 0.300147 LDB: Average compute 0.011340 is 3.8% of average load 0.300147 LDB: TIME 19558.1 LOAD: AVG 0.300147 MAX 0.321444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19558.1 LOAD: AVG 0.300147 MAX 0.321444 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19558.1 LOAD: AVG 0.300147 MAX 0.318056 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19558.1 LDB: =============== DONE WITH MIGRATION ================ 19558.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43343000 -442.46 255.211 195.97 255.211 -957.214 88.1047 195.97 88.1047 -349.811 GPRESSURE: 43343000 -330.52 113.941 292.649 201.206 -943.943 104.05 -11.3486 -5.76288 -380.483 PRESSAVG: 43343000 -10.703 18.5878 -20.1467 18.5878 10.4505 -57.9606 -20.1467 -57.9606 22.7728 GPRESSAVG: 43343000 -10.4254 16.9288 -18.9164 20.7133 8.95481 -59.792 -19.8616 -55.6675 23.6644 TIMING: 43343000 CPU: 19556.7, 0.00901251/step Wall: 19556.7, 0.00901251/step, 16.6656 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43343000 1952.9326 10216.4414 6929.2691 100.0933 -67923.9502 -569.1148 0.0000 0.0000 22040.4226 -27253.9061 311.4643 -49294.3287 -27089.5783 310.6654 -583.1617 -551.6485 311767.0614 7.5068 7.3979 PRESSURE: 43343500 324.502 331.134 290.727 331.134 401.735 15.9685 290.727 15.9685 73.5268 GPRESSURE: 43343500 394.828 521.952 407.803 159.417 427.333 -81.6204 -37.5364 109.516 21.9893 PRESSAVG: 43343500 56.6913 43.2732 21.7613 43.2732 0.481645 33.8089 21.7613 33.8089 22.08 GPRESSAVG: 43343500 56.4401 43.1597 21.9641 42.4758 0.201413 35.164 20.9355 33.2561 23.8425 TIMING: 43343500 CPU: 19561.2, 0.00896652/step Wall: 19561.2, 0.00896652/step, 16.5793 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43343500 1904.3652 10312.3337 6853.8784 89.3894 -68022.1215 -458.9544 0.0000 0.0000 21969.5695 -27351.5397 310.4631 -49321.1092 -27177.6857 310.7454 266.5878 281.3835 309978.8720 26.4177 26.8280 PRESSURE: 43344000 -216.275 -73.1339 -204.811 -73.1339 2.59128 -66.8727 -204.811 -66.8727 -298.748 GPRESSURE: 43344000 86.5517 -7.89524 -148.251 94.7422 -62.0918 184.297 -358.382 -218.324 -524.558 PRESSAVG: 43344000 -2.65633 37.9847 -50.8317 37.9847 -14.2016 -15.4148 -50.8317 -15.4148 -13.9077 GPRESSAVG: 43344000 -1.84099 38.1985 -50.1222 36.3366 -13.5218 -14.5976 -53.1102 -14.5768 -13.7478 TIMING: 43344000 CPU: 19565.7, 0.00902134/step Wall: 19565.7, 0.00902134/step, 16.6794 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43344000 1823.8219 10309.9405 6879.3674 70.4126 -67992.5066 -521.5104 0.0000 0.0000 22056.4669 -27374.0078 311.6911 -49430.4747 -27202.3353 310.3272 -170.8106 -166.6993 310355.7348 -10.2552 -9.7035 PRESSURE: 43344500 448.506 263.797 22.3784 263.797 44.8345 92.382 22.3784 92.382 583.156 GPRESSURE: 43344500 490.494 402.871 172.465 118.915 21.485 170.979 75.462 171.352 617.282 PRESSAVG: 43344500 -21.1697 23.7346 3.54755 23.7346 6.10912 -18.305 3.54755 -18.305 -19.845 GPRESSAVG: 43344500 -20.8664 23.1784 5.41483 23.0888 5.51399 -19.2194 2.55311 -16.7676 -19.0951 TIMING: 43344500 CPU: 19570.1, 0.00894318/step Wall: 19570.1, 0.00894318/step, 16.5337 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43344500 1862.6562 10429.2907 6919.9110 88.3194 -67839.3351 -556.8341 0.0000 0.0000 21907.7190 -27188.2728 309.5890 -49095.9919 -27022.3329 310.3507 358.8321 376.4204 309259.4095 -11.6352 -11.4825 LDB: ============= START OF LOAD BALANCING ============== 19572.1 LDB: ============== END OF LOAD BALANCING =============== 19572.1 LDB: =============== DONE WITH MIGRATION ================ 19572.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19572.4 LDB: Largest compute 137 load 0.039893 is 13.2% of average load 0.301150 LDB: Average compute 0.011372 is 3.8% of average load 0.301150 LDB: TIME 19572.5 LOAD: AVG 0.30115 MAX 0.322932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19572.5 LOAD: AVG 0.30115 MAX 0.322932 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19572.5 LOAD: AVG 0.30115 MAX 0.318682 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19572.5 LDB: =============== DONE WITH MIGRATION ================ 19572.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43345000 WRITING COORDINATES TO RESTART FILE AT STEP 43345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43345000 775.628 73.6808 -227.778 73.6808 -80.712 157.268 -227.778 157.268 158.571 GPRESSURE: 43345000 694.788 258.044 -153.401 175.516 25.9114 84.7555 -228.158 16.7788 226.424 PRESSAVG: 43345000 -7.46181 6.59045 -41.9761 6.59045 -6.46064 -5.6517 -41.9761 -5.6517 -22.9152 GPRESSAVG: 43345000 -6.49615 5.5609 -43.0355 3.86696 -8.22641 -4.8135 -42.6243 -5.05039 -21.3555 TIMING: 43345000 CPU: 19574.7, 0.00905587/step Wall: 19574.7, 0.00905587/step, 16.7408 hours remaining, 3726.070312 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: 43345000 1865.3428 10354.4926 6869.7633 79.5481 -67991.5875 -480.5390 0.0000 0.0000 21819.9121 -27483.0676 308.3482 -49302.9797 -27315.2158 310.7599 284.4957 315.7081 309523.9920 -12.2792 -12.0260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43345000 PRESSURE: 43345500 105.413 -214.868 -113.172 -214.868 -285.78 247.526 -113.172 247.526 -456.461 GPRESSURE: 43345500 34.3109 81.5278 -258.928 -173.382 -244.248 127.335 -106.758 113.858 -395.483 PRESSAVG: 43345500 -35.1962 16.1119 -15.0644 16.1119 -25.0246 -24.82 -15.0644 -24.82 -23.4403 GPRESSAVG: 43345500 -34.4609 18.4361 -16.1723 16.7375 -22.1553 -25.0993 -14.7463 -25.1456 -23.1901 TIMING: 43345500 CPU: 19579.2, 0.00901132/step Wall: 19579.2, 0.00901132/step, 16.6572 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43345500 1897.7084 10422.3053 6848.0909 94.0437 -67954.6974 -464.7819 0.0000 0.0000 21728.1841 -27429.1471 307.0519 -49157.3312 -27260.5462 309.5685 -212.2757 -201.8068 310803.8650 -27.8871 -26.6021 PRESSURE: 43346000 175.397 -141.474 -176.161 -141.474 388.064 -101.421 -176.161 -101.421 85.5679 GPRESSURE: 43346000 216.578 -95.192 -307.265 -143.276 112.631 -63.491 -144.957 -184.033 285.941 PRESSAVG: 43346000 31.7063 0.845798 80.7153 0.845798 11.6084 -29.8926 80.7153 -29.8926 15.1051 GPRESSAVG: 43346000 30.6185 0.606885 80.9696 -0.459218 8.62914 -29.7318 79.3067 -29.6607 15.038 TIMING: 43346000 CPU: 19583.7, 0.00897467/step Wall: 19583.7, 0.00897467/step, 16.5882 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43346000 1827.2669 10388.6326 6863.5681 79.6902 -67862.2064 -533.1231 0.0000 0.0000 22125.5901 -27110.5816 312.6679 -49236.1717 -26937.3055 309.3465 216.3431 205.0499 309155.9834 19.4732 18.0952 LDB: ============= START OF LOAD BALANCING ============== 19586.5 LDB: ============== END OF LOAD BALANCING =============== 19586.5 LDB: =============== DONE WITH MIGRATION ================ 19586.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19586.9 LDB: Largest compute 2558 load 0.038898 is 12.9% of average load 0.301375 LDB: Average compute 0.011376 is 3.8% of average load 0.301375 LDB: TIME 19586.9 LOAD: AVG 0.301375 MAX 0.324442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19586.9 LOAD: AVG 0.301375 MAX 0.324442 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19586.9 LOAD: AVG 0.301375 MAX 0.317067 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19586.9 LDB: =============== DONE WITH MIGRATION ================ 19586.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43346500 -461.138 387.455 308.206 387.455 -330.858 132.803 308.206 132.803 -760.288 GPRESSURE: 43346500 -493.233 458.374 341.601 425.89 -369.569 163.195 208.865 61.8177 -605.189 PRESSAVG: 43346500 -80.0855 56.4653 58.9099 56.4653 41.1254 5.25835 58.9099 5.25835 -19.7991 GPRESSAVG: 43346500 -80.9061 56.0092 58.0484 56.7711 43.0456 5.92246 58.3865 3.597 -20.9381 TIMING: 43346500 CPU: 19588.2, 0.00899979/step Wall: 19588.2, 0.00899979/step, 16.6334 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43346500 1911.6352 10335.2912 6859.5969 87.0085 -67573.1969 -799.7472 0.0000 0.0000 21782.7887 -27396.6237 307.8236 -49179.4123 -27224.1620 310.8492 -517.4276 -489.3299 310506.6092 -19.5864 -19.5995 PRESSURE: 43347000 80.288 79.5994 -45.6684 79.5994 -625.358 -70.5499 -45.6684 -70.5499 -747.199 GPRESSURE: 43347000 -26.7702 106.518 -223.706 82.2371 -444.255 -18.7954 68.1004 17.3247 -712.071 PRESSAVG: 43347000 -44.447 63.7709 32.7019 63.7709 23.8336 -18.8216 32.7019 -18.8216 30.7779 GPRESSAVG: 43347000 -43.0424 64.6064 33.7325 61.3546 25.8088 -17.3595 33.3593 -18.3449 29.0098 TIMING: 43347000 CPU: 19592.7, 0.0090412/step Wall: 19592.7, 0.0090412/step, 16.7086 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43347000 1913.9315 10400.2764 6818.4829 80.5140 -67632.4755 -740.2816 0.0000 0.0000 21888.6505 -27270.9018 309.3196 -49159.5522 -27109.3973 309.9994 -430.7564 -394.3656 310134.1521 3.3881 3.9254 PRESSURE: 43347500 145.477 327.511 135.051 327.511 142.519 -127.746 135.051 -127.746 -256.662 GPRESSURE: 43347500 66.4884 492.831 140.659 389.288 208.269 -132.494 327.098 -15.4283 -161.306 PRESSAVG: 43347500 -32.9484 16.5519 38.8595 16.5519 49.876 -6.30391 38.8595 -6.30391 -5.65974 GPRESSAVG: 43347500 -32.6958 17.0597 40.4737 18.7015 50.1583 -5.95435 40.8638 -7.19504 -5.50379 TIMING: 43347500 CPU: 19597.2, 0.00906272/step Wall: 19597.2, 0.00906272/step, 16.7472 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43347500 1844.3489 10351.4242 6876.1147 78.0654 -67415.9766 -975.6391 0.0000 0.0000 21940.8310 -27300.8315 310.0570 -49241.6625 -27138.2557 310.6809 10.4444 37.8170 309157.7409 3.7560 3.9862 LDB: ============= START OF LOAD BALANCING ============== 19601 LDB: ============== END OF LOAD BALANCING =============== 19601 LDB: =============== DONE WITH MIGRATION ================ 19601 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19601.3 LDB: Largest compute 121 load 0.035958 is 11.9% of average load 0.301429 LDB: Average compute 0.011379 is 3.8% of average load 0.301429 LDB: TIME 19601.3 LOAD: AVG 0.301429 MAX 0.32393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19601.3 LOAD: AVG 0.301429 MAX 0.32393 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19601.3 LOAD: AVG 0.301429 MAX 0.31925 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19601.3 LDB: =============== DONE WITH MIGRATION ================ 19601.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43348000 -114.936 218.116 83.6638 218.116 -609.571 -200.118 83.6638 -200.118 -721.852 GPRESSURE: 43348000 -141.646 137.852 -46.0898 -116.373 -566.071 -311.564 -34.0156 -243.583 -616.069 PRESSAVG: 43348000 -3.77974 -38.6358 0.303528 -38.6358 32.6309 -31.4611 0.303528 -31.4611 23.968 GPRESSAVG: 43348000 -2.24816 -39.7453 1.92379 -41.4825 31.7586 -31.5007 -0.888881 -30.9722 25.796 TIMING: 43348000 CPU: 19601.7, 0.00901331/step Wall: 19601.7, 0.00901331/step, 16.6546 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43348000 1924.0085 10274.6586 6920.2209 80.7354 -67638.9926 -680.0548 0.0000 0.0000 21965.4152 -27154.0088 310.4044 -49119.4239 -26979.5337 310.9544 -482.1195 -441.2622 311778.2137 17.6064 18.4355 PRESSURE: 43348500 154.992 169.783 225.711 169.783 -59.288 286.462 225.711 286.462 248.085 GPRESSURE: 43348500 72.9956 173.717 53.9131 169.856 63.3914 316.582 137.002 246.454 306.945 PRESSAVG: 43348500 5.34997 60.4899 -12.7565 60.4899 12.4606 -13.3213 -12.7565 -13.3213 -17.5705 GPRESSAVG: 43348500 3.5646 60.8435 -10.205 61.6831 14.0502 -14.7724 -12.3522 -14.1809 -17.9969 TIMING: 43348500 CPU: 19606.2, 0.00893244/step Wall: 19606.2, 0.00893243/step, 16.5039 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43348500 1798.5877 10306.2283 6865.0492 78.5517 -67870.1170 -627.6682 0.0000 0.0000 21843.1923 -27606.1762 308.6772 -49449.3685 -27432.7536 309.5638 114.5964 147.7772 310954.5189 0.0800 -0.1274 PRESSURE: 43349000 -446.78 -235.503 -184.23 -235.503 -412.576 162.475 -184.23 162.475 370.457 GPRESSURE: 43349000 -449.865 -375.336 -252.706 -261.744 -238.92 232.9 0.155675 95.2292 266.826 PRESSAVG: 43349000 -29.2713 46.1425 -53.3975 46.1425 16.9758 16.4668 -53.3975 16.4668 28.5673 GPRESSAVG: 43349000 -29.8266 44.8857 -53.8955 46.4734 17.2838 17.8264 -54.2684 16.8601 28.7451 TIMING: 43349000 CPU: 19610.6, 0.00890427/step Wall: 19610.6, 0.00890428/step, 16.4506 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43349000 1862.0027 10283.0285 6834.1982 84.2609 -67654.4386 -715.2997 0.0000 0.0000 22042.9402 -27263.3078 311.4999 -49306.2480 -27102.5609 307.9662 -162.9662 -140.6530 312135.6018 5.4239 5.4007 LDB: ============= START OF LOAD BALANCING ============== 19615.3 LDB: ============== END OF LOAD BALANCING =============== 19615.3 LDB: =============== DONE WITH MIGRATION ================ 19615.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19615.6 LDB: Largest compute 143 load 0.037626 is 12.5% of average load 0.301846 LDB: Average compute 0.011397 is 3.8% of average load 0.301846 LDB: TIME 19615.6 LOAD: AVG 0.301846 MAX 0.326652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19615.6 LOAD: AVG 0.301846 MAX 0.326652 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19615.6 LOAD: AVG 0.301846 MAX 0.317928 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19615.6 LDB: =============== DONE WITH MIGRATION ================ 19615.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43349500 -337.816 -75.1253 -7.04548 -75.1253 -310.571 45.3492 -7.04548 45.3492 -304.906 GPRESSURE: 43349500 -244.462 11.9565 109.612 155.527 -361.529 -150.769 -194.739 184.797 -317.429 PRESSAVG: 43349500 35.3271 35.132 -31.83 35.132 9.30591 25.4918 -31.83 25.4918 2.83572 GPRESSAVG: 43349500 35.0633 34.3596 -32.1047 34.6052 12.222 24.4445 -32.5683 24.8549 3.36892 TIMING: 43349500 CPU: 19615.1, 0.00897223/step Wall: 19615.1, 0.00897223/step, 16.575 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43349500 1883.6291 10396.2868 6859.3795 77.7387 -67769.4510 -649.2086 0.0000 0.0000 22047.4833 -27154.1422 311.5641 -49201.6255 -26985.2109 310.0236 -317.7642 -307.8067 310721.6654 15.8229 16.8847 WRITING COORDINATES TO DCD FILE AT STEP 43350000 WRITING COORDINATES TO RESTART FILE AT STEP 43350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43350000 -505.349 -258.709 -33.6757 -258.709 -511.827 85.3263 -33.6757 85.3263 -490.697 GPRESSURE: 43350000 -544.349 -21.627 90.4945 -103.335 -492.379 191.887 -110.451 119.551 -409.234 PRESSAVG: 43350000 -8.88558 34.6517 23.8459 34.6517 -27.1917 -5.64159 23.8459 -5.64159 9.7088 GPRESSAVG: 43350000 -9.3817 33.8226 25.561 34.0186 -27.7334 -5.83695 24.1583 -5.59465 10.0119 TIMING: 43350000 CPU: 19619.6, 0.00898401/step Wall: 19619.6, 0.00898401/step, 16.5955 hours remaining, 3726.070312 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: 43350000 1878.3777 10469.3290 6826.2303 90.0821 -67715.5065 -829.1755 0.0000 0.0000 22199.0188 -27081.6442 313.7055 -49280.6629 -26907.3946 310.9725 -502.6246 -481.9876 310755.2669 -8.7895 -9.0344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43350000 PRESSURE: 43350500 -828.66 -76.8838 -201.592 -76.8838 -189.112 -80.9282 -201.592 -80.9282 -341.494 GPRESSURE: 43350500 -911.433 -119.106 -270.583 -92.1107 6.31907 -141.966 -102.64 40.6187 -366.372 PRESSAVG: 43350500 -10.3983 35.8023 -28.0807 35.8023 -46.6683 6.95609 -28.0807 6.95609 22.8551 GPRESSAVG: 43350500 -9.99197 35.4996 -27.5771 36.2613 -45.9452 7.27036 -26.4716 7.91307 24.0936 TIMING: 43350500 CPU: 19624.1, 0.00899063/step Wall: 19624.1, 0.00899063/step, 16.6064 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43350500 1875.2210 10351.3418 6904.1114 88.7222 -67664.5782 -488.1212 0.0000 0.0000 21824.7315 -27108.5715 308.4163 -48933.3030 -26932.7657 310.9461 -453.0888 -423.8286 312477.5626 -11.4038 -10.6145 LDB: ============= START OF LOAD BALANCING ============== 19629.6 LDB: ============== END OF LOAD BALANCING =============== 19629.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19629.6 LDB: ============= START OF LOAD BALANCING ============== 19630 LDB: Largest compute 137 load 0.039214 is 13.0% of average load 0.300501 LDB: Average compute 0.011321 is 3.8% of average load 0.300501 LDB: TIME 19630 LOAD: AVG 0.300501 MAX 0.32828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19630 LOAD: AVG 0.300501 MAX 0.32828 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19630 LOAD: AVG 0.300501 MAX 0.317345 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19630 LDB: =============== DONE WITH MIGRATION ================ 19630 Info: useSync: 1 useProxySync: 0 PRESSURE: 43351000 -224.085 285.49 -162.961 285.49 -279.983 -124.856 -162.961 -124.856 -561.183 GPRESSURE: 43351000 -306.549 157.374 -69.9133 220.304 -189.419 -332.73 -210.816 -52.4147 -471.712 PRESSAVG: 43351000 -28.7052 16.5282 46.7771 16.5282 -18.383 13.4031 46.7771 13.4031 -6.94802 GPRESSAVG: 43351000 -30.6674 17.7676 46.5977 17.3089 -18.78 12.4515 48.1579 13.253 -7.61 TIMING: 43351000 CPU: 19628.6, 0.00895005/step Wall: 19628.6, 0.00895005/step, 16.5302 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43351000 1797.1237 10238.2904 6830.5463 91.4031 -67571.4726 -654.7252 0.0000 0.0000 21884.7479 -27384.0864 309.2644 -49268.8343 -27207.2873 309.1153 -355.0835 -322.5601 312261.1879 -18.0121 -19.0191 PRESSURE: 43351500 281.346 -159.153 256.803 -159.153 59.501 -258.578 256.803 -258.578 307.911 GPRESSURE: 43351500 362.81 -188.11 248.646 -122.828 25.6108 -136.975 424.625 -180.997 296.591 PRESSAVG: 43351500 49.5501 11.3485 -54.2068 11.3485 -29.7205 51.6899 -54.2068 51.6899 -1.61318 GPRESSAVG: 43351500 50.2695 10.4827 -55.5962 11.1275 -31.4144 52.9913 -53.3386 49.9316 -0.719653 TIMING: 43351500 CPU: 19633, 0.00888599/step Wall: 19633, 0.00888599/step, 16.4107 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43351500 1861.8114 10249.9053 6820.3954 65.3123 -67962.1781 -415.3898 0.0000 0.0000 22141.7916 -27238.3519 312.8968 -49380.1435 -27059.3909 309.5336 216.2528 228.3374 310674.4861 6.0721 6.0452 PRESSURE: 43352000 301.423 -158.84 -68.2925 -158.84 -6.39528 177.795 -68.2925 177.795 463.308 GPRESSURE: 43352000 428.983 -253.523 19.9609 -276.701 161.427 231.136 -273.638 311.176 267.761 PRESSAVG: 43352000 69.3652 40.5598 -31.5015 40.5598 -88.0165 36.7928 -31.5015 36.7928 -34.4406 GPRESSAVG: 43352000 68.0362 41.9357 -29.8013 39.7647 -87.1588 34.5913 -31.1799 37.9819 -32.7939 TIMING: 43352000 CPU: 19637.5, 0.00895351/step Wall: 19637.5, 0.00895351/step, 16.5342 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43352000 1818.3209 10225.1232 6831.3096 75.2786 -67773.8113 -456.6007 0.0000 0.0000 22013.1271 -27267.2526 311.0786 -49280.3797 -27088.5805 309.7968 252.7786 286.0569 312025.0373 -17.6973 -17.3055 PRESSURE: 43352500 -3.07689 599.765 476.487 599.765 -552.162 -166.513 476.487 -166.513 -427.754 GPRESSURE: 43352500 -6.05191 517.576 377.364 538.809 -461.197 -198.372 481.702 -155.97 -451.292 PRESSAVG: 43352500 43.1334 44.389 46.254 44.389 -20.9033 -44.4188 46.254 -44.4188 8.89634 GPRESSAVG: 43352500 43.1263 44.9568 46.5935 46.1492 -20.4708 -44.1066 46.9242 -48.3227 7.66181 TIMING: 43352500 CPU: 19642, 0.00895516/step Wall: 19642, 0.00895516/step, 16.5359 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43352500 1873.6870 10360.9477 6884.7774 78.6318 -67740.0945 -653.6453 0.0000 0.0000 21792.8475 -27402.8484 307.9657 -49195.6959 -27229.0907 310.0058 -327.6642 -306.1803 311010.9834 10.3755 10.1058 LDB: ============= START OF LOAD BALANCING ============== 19643.9 LDB: ============== END OF LOAD BALANCING =============== 19643.9 LDB: =============== DONE WITH MIGRATION ================ 19643.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19644.3 LDB: Largest compute 137 load 0.038068 is 12.7% of average load 0.300558 LDB: Average compute 0.011362 is 3.8% of average load 0.300558 LDB: TIME 19644.3 LOAD: AVG 0.300558 MAX 0.325203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19644.3 LOAD: AVG 0.300558 MAX 0.325203 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19644.3 LOAD: AVG 0.300558 MAX 0.318064 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19644.3 LDB: =============== DONE WITH MIGRATION ================ 19644.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43353000 138.12 -179.056 -263.315 -179.056 61.0329 71.1601 -263.315 71.1601 604.208 GPRESSURE: 43353000 265.405 -40.3104 -194.995 47.5044 2.54694 156.577 -394.975 -148.762 537.714 PRESSAVG: 43353000 60.228 83.1278 7.32607 83.1278 -48.9177 2.39032 7.32607 2.39032 -3.23761 GPRESSAVG: 43353000 59.0505 81.8049 7.07016 80.7796 -49.2471 1.36517 8.98708 2.41421 -2.1118 TIMING: 43353000 CPU: 19646.5, 0.00900723/step Wall: 19646.5, 0.00900723/step, 16.6308 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43353000 1847.8221 10233.3535 6914.1131 91.0906 -67835.4010 -526.5882 0.0000 0.0000 21786.0404 -27489.5695 307.8695 -49275.6099 -27314.2508 309.2996 267.7871 268.5555 311374.5849 2.6909 2.5639 PRESSURE: 43353500 190.994 -139.167 288.865 -139.167 254.8 -201.265 288.865 -201.265 59.3976 GPRESSURE: 43353500 225.674 -337.562 324.934 -171.239 264.144 -213.16 300.363 -233.59 67.6164 PRESSAVG: 43353500 76.256 53.2752 21.4067 53.2752 -48.9792 -61.5145 21.4067 -61.5145 3.40263 GPRESSAVG: 43353500 75.9263 50.7945 22.4038 52.4077 -49.2021 -62.5914 20.369 -61.2086 3.79703 TIMING: 43353500 CPU: 19650.9, 0.008895/step Wall: 19650.9, 0.008895/step, 16.4224 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43353500 1833.2867 10382.8019 6848.2413 85.9423 -67614.8557 -557.7016 0.0000 0.0000 22013.3481 -27008.9370 311.0817 -49022.2851 -26836.4233 309.9514 168.3969 185.8115 311683.3023 10.2265 10.1738 PRESSURE: 43354000 -22.8288 156.327 -35.311 156.327 -85.6807 -421.411 -35.311 -421.411 38.8067 GPRESSURE: 43354000 28.6602 21.6062 -38.7007 74.9671 19.0788 -198.716 20.2538 -441.134 -76.7792 PRESSAVG: 43354000 8.12142 78.0337 -42.2857 78.0337 7.62474 -48.3491 -42.2857 -48.3491 -5.86009 GPRESSAVG: 43354000 9.12053 80.5449 -42.9019 77.7667 9.36072 -48.3712 -43.539 -48.1407 -9.09046 TIMING: 43354000 CPU: 19655.4, 0.00888106/step Wall: 19655.4, 0.00888105/step, 16.3954 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43354000 1908.5687 10341.4799 6803.9110 75.1705 -67675.0054 -618.4384 0.0000 0.0000 21908.2202 -27256.0935 309.5961 -49164.3137 -27084.6111 311.3777 -23.2343 -9.6801 311500.4884 3.2954 3.1303 LDB: ============= START OF LOAD BALANCING ============== 19658.2 LDB: ============== END OF LOAD BALANCING =============== 19658.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19658.2 LDB: ============= START OF LOAD BALANCING ============== 19658.6 LDB: Largest compute 137 load 0.040238 is 13.4% of average load 0.301215 LDB: Average compute 0.011347 is 3.8% of average load 0.301215 LDB: TIME 19658.6 LOAD: AVG 0.301215 MAX 0.32659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19658.6 LOAD: AVG 0.301215 MAX 0.32659 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19658.6 LOAD: AVG 0.301215 MAX 0.318761 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19658.6 LDB: =============== DONE WITH MIGRATION ================ 19658.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43354500 622.9 -114.916 -257.187 -114.916 8.30966 -134.563 -257.187 -134.563 96.516 GPRESSURE: 43354500 764.633 -273.897 -295.05 -192.715 -78.2911 -142.905 -258.226 -125.443 40.5313 PRESSAVG: 43354500 43.3814 83.9798 13.2859 83.9798 -28.7314 -65.9903 13.2859 -65.9903 10.29 GPRESSAVG: 43354500 43.6365 82.8703 15.4057 82.7709 -30.0378 -66.2739 15.4819 -66.897 10.0587 TIMING: 43354500 CPU: 19659.8, 0.0089319/step Wall: 19659.8, 0.0089319/step, 16.488 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43354500 1855.5288 10340.5661 6836.2291 76.0276 -67949.4409 -532.4055 0.0000 0.0000 22046.8795 -27326.6153 311.5556 -49373.4949 -27149.8045 310.1355 242.5754 242.2912 310786.4984 8.3133 7.8858 WRITING COORDINATES TO DCD FILE AT STEP 43355000 WRITING COORDINATES TO RESTART FILE AT STEP 43355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43355000 -115.338 -78.2121 8.2147 -78.2121 -450.953 246.777 8.2147 246.777 -555.3 GPRESSURE: 43355000 -132.769 141.913 30.9185 -88.6388 -481.978 162.427 166.567 305.04 -420.553 PRESSAVG: 43355000 83.2151 91.3407 0.826509 91.3407 -13.4072 -43.9719 0.826509 -43.9719 2.3879 GPRESSAVG: 43355000 84.2996 92.6531 1.51717 89.8297 -12.2349 -45.0994 1.65763 -43.865 1.86836 TIMING: 43355000 CPU: 19664.3, 0.00898103/step Wall: 19664.3, 0.00898104/step, 16.5775 hours remaining, 3726.070312 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: 43355000 1876.4925 10288.4203 6800.9952 79.7146 -67742.1641 -603.5195 0.0000 0.0000 22085.4991 -27214.5619 312.1013 -49300.0610 -27043.0347 311.2286 -373.8638 -345.1000 310050.1481 24.0653 24.6444 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43355000 PRESSURE: 43355500 -156.334 -353.404 128.716 -353.404 -135.444 -220.755 128.716 -220.755 298.757 GPRESSURE: 43355500 -163.427 -240.353 194.946 -84.5024 -105.35 -88.4515 37.712 -200.421 326.665 PRESSAVG: 43355500 14.8703 16.5832 46.6873 16.5832 -1.89951 -1.85535 46.6873 -1.85535 -6.26543 GPRESSAVG: 43355500 16.4791 16.2298 46.8329 18.1926 -1.40453 -0.820294 46.189 -1.73966 -5.78204 TIMING: 43355500 CPU: 19668.9, 0.00906501/step Wall: 19668.9, 0.009065/step, 16.7312 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43355500 1871.6098 10595.8636 6864.8608 78.1929 -67900.9372 -465.7430 0.0000 0.0000 21864.7435 -27091.4096 308.9817 -48956.1531 -26919.9140 311.8229 2.3264 19.2958 310083.6847 2.2351 3.0975 LDB: ============= START OF LOAD BALANCING ============== 19672.6 LDB: ============== END OF LOAD BALANCING =============== 19672.6 LDB: =============== DONE WITH MIGRATION ================ 19672.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19673 LDB: Largest compute 1574 load 0.036977 is 12.3% of average load 0.301089 LDB: Average compute 0.011377 is 3.8% of average load 0.301089 LDB: TIME 19673 LOAD: AVG 0.301089 MAX 0.324202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19673 LOAD: AVG 0.301089 MAX 0.324202 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19673 LOAD: AVG 0.301089 MAX 0.318998 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19673 LDB: =============== DONE WITH MIGRATION ================ 19673 Info: useSync: 1 useProxySync: 0 PRESSURE: 43356000 -158.894 20.5663 -383.187 20.5663 198.937 -419.294 -383.187 -419.294 59.7356 GPRESSURE: 43356000 -259.829 61.0369 -257.751 71.3938 335.587 -291.643 -370.557 -611.307 88.3541 PRESSAVG: 43356000 59.3346 22.2032 16.2696 22.2032 -3.5256 -49.1876 16.2696 -49.1876 4.00047 GPRESSAVG: 43356000 58.4068 21.1911 16.5299 24.7146 -5.16169 -49.3578 16.1263 -49.5574 4.28678 TIMING: 43356000 CPU: 19673.4, 0.00905018/step Wall: 19673.4, 0.00905019/step, 16.7026 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43356000 1831.3776 10312.3231 6847.3898 83.0184 -68013.4167 -673.6640 0.0000 0.0000 22044.9528 -27568.0189 311.5284 -49612.9718 -27387.1692 310.4477 33.2595 54.7039 310098.1744 19.9365 19.1773 PRESSURE: 43356500 49.8941 -135.887 -281.573 -135.887 -32.6467 75.1907 -281.573 75.1907 363.832 GPRESSURE: 43356500 120.557 -82.2552 -140.896 10.0492 -23.6296 -90.1779 -107.527 50.8056 334.714 PRESSAVG: 43356500 61.5132 8.28213 -33.28 8.28213 1.84505 -19.5157 -33.28 -19.5157 8.42297 GPRESSAVG: 43356500 62.3742 9.52552 -30.3639 7.70047 0.312926 -22.2969 -33.4502 -18.9466 9.48048 TIMING: 43356500 CPU: 19677.9, 0.00895417/step Wall: 19677.9, 0.00895417/step, 16.5242 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43356500 1800.1189 10343.8643 6897.2008 95.8847 -67860.8574 -539.1846 0.0000 0.0000 21995.7135 -27267.2598 310.8325 -49262.9733 -27098.3765 309.6227 127.0265 143.8806 310503.2062 23.9271 24.0559 PRESSURE: 43357000 499.197 88.3632 39.876 88.3632 99.5035 -113.545 39.876 -113.545 19.5517 GPRESSURE: 43357000 539.753 218.786 -38.8886 34.8729 61.7732 -125.756 59.2732 -0.00241551 94.9575 PRESSAVG: 43357000 87.8631 102.205 -28.4368 102.205 -86.5843 33.8308 -28.4368 33.8308 23.6943 GPRESSAVG: 43357000 85.3518 103.457 -27.9907 99.9205 -86.7927 35.1379 -27.7881 36.5021 25.4756 TIMING: 43357000 CPU: 19682.3, 0.00891125/step Wall: 19682.3, 0.00891125/step, 16.4437 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43357000 1834.1455 10490.0254 6937.6611 93.2002 -68286.9019 -235.2865 0.0000 0.0000 21953.1160 -27214.0402 310.2306 -49167.1563 -27056.6706 310.6532 206.0841 232.1612 310867.5304 8.3244 8.0116 LDB: ============= START OF LOAD BALANCING ============== 19686.9 LDB: ============== END OF LOAD BALANCING =============== 19686.9 LDB: =============== DONE WITH MIGRATION ================ 19686.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19687.3 LDB: Largest compute 121 load 0.038279 is 12.7% of average load 0.302067 LDB: Average compute 0.011381 is 3.8% of average load 0.302067 LDB: TIME 19687.3 LOAD: AVG 0.302067 MAX 0.328712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19687.3 LOAD: AVG 0.302067 MAX 0.328712 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19687.3 LOAD: AVG 0.302067 MAX 0.31967 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19687.3 LDB: =============== DONE WITH MIGRATION ================ 19687.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43357500 29.4475 43.587 -380.439 43.587 -173.96 58.9142 -380.439 58.9142 122.368 GPRESSURE: 43357500 86.0493 45.2743 -289.531 53.6157 -199.147 18.2157 -245.805 52.1235 199.402 PRESSAVG: 43357500 61.0101 18.4071 16.4396 18.4071 -24.8572 -4.99844 16.4396 -4.99844 11.2941 GPRESSAVG: 43357500 60.2556 19.0094 18.2411 17.0033 -23.8224 -6.76827 15.7766 -5.5888 11.1349 TIMING: 43357500 CPU: 19686.8, 0.00896294/step Wall: 19686.8, 0.00896294/step, 16.5379 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43357500 1910.6964 10427.4898 6896.3992 87.7313 -67529.4817 -686.7655 0.0000 0.0000 21925.2493 -26968.6811 309.8368 -48893.9304 -26801.6467 310.9083 -7.3816 28.7681 311362.0305 15.8157 15.8560 PRESSURE: 43358000 -41.5969 -48.5314 -360.983 -48.5314 -404.831 162.668 -360.983 162.668 -433.67 GPRESSURE: 43358000 -145.758 -28.3675 -249.965 -80.9474 -370.86 -22.1589 -430.601 226.674 -368.049 PRESSAVG: 43358000 20.0985 27.6996 64.7684 27.6996 -30.7402 42.2756 64.7684 42.2756 -13.224 GPRESSAVG: 43358000 18.7406 28.9053 64.4342 26.784 -29.7837 43.9258 64.9957 42.0618 -11.4453 TIMING: 43358000 CPU: 19691.3, 0.00891512/step Wall: 19691.3, 0.00891512/step, 16.4484 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43358000 1831.1418 10361.4279 6896.0296 90.9425 -67575.8662 -782.1248 0.0000 0.0000 22162.1722 -27016.2771 313.1848 -49178.4493 -26840.2251 312.1599 -293.3662 -294.8893 310447.0933 -7.9552 -7.4961 PRESSURE: 43358500 -481.458 103.861 -563.212 103.861 -318.504 158.321 -563.212 158.321 -243.96 GPRESSURE: 43358500 -260.071 179.096 -513.938 179.816 -347.731 160.476 -415.862 125.047 -350.18 PRESSAVG: 43358500 56.732 78.5375 0.101953 78.5375 -54.955 -8.16467 0.101954 -8.16467 1.148 GPRESSAVG: 43358500 57.4145 76.5855 -1.22381 80.1972 -53.3202 -8.0777 -0.536549 -7.78156 0.822752 TIMING: 43358500 CPU: 19695.7, 0.00891622/step Wall: 19695.7, 0.00891622/step, 16.4492 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43358500 1928.9574 10282.8614 6884.6477 84.7870 -67505.0472 -709.1195 0.0000 0.0000 21991.1507 -27041.7626 310.7681 -49032.9133 -26878.8272 311.4854 -347.9740 -319.3273 311718.2062 0.9750 1.6390 LDB: ============= START OF LOAD BALANCING ============== 19701.2 LDB: ============== END OF LOAD BALANCING =============== 19701.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19701.2 LDB: ============= START OF LOAD BALANCING ============== 19701.6 LDB: Largest compute 2528 load 0.037239 is 12.4% of average load 0.300588 LDB: Average compute 0.011350 is 3.8% of average load 0.300588 LDB: TIME 19701.6 LOAD: AVG 0.300588 MAX 0.325452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19701.6 LOAD: AVG 0.300588 MAX 0.325452 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19701.6 LOAD: AVG 0.300588 MAX 0.318161 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19701.6 LDB: =============== DONE WITH MIGRATION ================ 19701.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43359000 368.563 315.236 -253.991 315.236 453.465 151.75 -253.991 151.75 527.922 GPRESSURE: 43359000 428.002 353.461 -142.749 56.2478 473.245 129.505 -166.086 89.6307 464.816 PRESSAVG: 43359000 58.0213 90.4724 28.3957 90.4724 -74.9126 60.7643 28.3957 60.7643 3.85556 GPRESSAVG: 43359000 57.7041 91.2051 31.0591 88.3583 -72.9376 59.2457 25.6255 60.329 1.72389 TIMING: 43359000 CPU: 19700.2, 0.00896343/step Wall: 19700.2, 0.00896343/step, 16.535 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43359000 1856.4511 10444.9804 6899.8348 69.9975 -67810.2987 -580.2828 0.0000 0.0000 22043.6213 -27075.6965 311.5095 -49119.3178 -26905.1713 311.5234 449.9831 455.3541 311037.6311 -4.3453 -4.5032 PRESSURE: 43359500 -366.175 -106.656 -130.436 -106.656 27.3143 85.8231 -130.436 85.8231 763.074 GPRESSURE: 43359500 -291.489 -306.174 -127.355 20.6401 57.4955 -25.8278 24.7717 -100.761 689.046 PRESSAVG: 43359500 103.209 44.5275 78.6568 44.5275 -51.3621 0.420626 78.6568 0.420626 0.412653 GPRESSAVG: 43359500 104.817 44.7 76.6202 46.8294 -53.1065 0.951326 80.2187 -2.47464 0.573354 TIMING: 43359500 CPU: 19704.6, 0.00886763/step Wall: 19704.6, 0.00886763/step, 16.3571 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43359500 1856.1529 10399.2060 6800.3176 94.8361 -67512.7857 -672.8924 0.0000 0.0000 21933.4355 -27101.7299 309.9525 -49035.1655 -26926.6907 310.7809 141.4045 151.6841 309710.3814 17.4200 17.4280 WRITING COORDINATES TO DCD FILE AT STEP 43360000 WRITING COORDINATES TO RESTART FILE AT STEP 43360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43360000 297.53 -9.1197 309.408 -9.1197 462.971 -40.6143 309.408 -40.6143 251.336 GPRESSURE: 43360000 459.416 15.7263 139.534 -30.548 298.937 -12.8592 205.703 -93.393 349.351 PRESSAVG: 43360000 52.6414 42.055 5.10414 42.055 -29.1391 -25.8784 5.10414 -25.8784 22.6322 GPRESSAVG: 43360000 53.4946 39.8721 4.06147 40.6418 -30.795 -29.5026 5.00454 -24.5904 21.6873 TIMING: 43360000 CPU: 19709.1, 0.00891941/step Wall: 19709.1, 0.00891941/step, 16.4514 hours remaining, 3726.070312 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: 43360000 1867.6160 10439.4046 6900.8355 87.1751 -68049.4382 -409.4026 0.0000 0.0000 21899.4623 -27264.3473 309.4724 -49163.8097 -27095.6249 311.1022 337.2789 369.2347 311365.3166 15.3782 14.7956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43360000 PRESSURE: 43360500 446.102 124.011 562.751 124.011 -203.243 -357.234 562.751 -357.234 234.54 GPRESSURE: 43360500 467.735 338.5 384.266 366.065 -282.927 -160.949 472.857 -398.982 323.673 PRESSAVG: 43360500 61.5801 28.6281 -50.9225 28.6281 -24.0443 -0.464674 -50.9225 -0.464674 30.6273 GPRESSAVG: 43360500 59.8235 30.0155 -50.7931 28.4428 -23.3188 1.8749 -48.6206 -0.124782 33.4873 TIMING: 43360500 CPU: 19713.5, 0.00889309/step Wall: 19713.5, 0.00889309/step, 16.4016 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43360500 1887.3103 10417.4825 6839.3115 75.7747 -67734.3500 -692.7935 0.0000 0.0000 21888.6274 -27318.6372 309.3192 -49207.2646 -27144.8516 310.4908 159.1330 169.4935 309644.9544 22.7211 23.3307 LDB: ============= START OF LOAD BALANCING ============== 19715.5 LDB: ============== END OF LOAD BALANCING =============== 19715.5 LDB: =============== DONE WITH MIGRATION ================ 19715.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19715.8 LDB: Largest compute 100 load 0.039404 is 13.1% of average load 0.301906 LDB: Average compute 0.011380 is 3.8% of average load 0.301906 LDB: TIME 19715.8 LOAD: AVG 0.301906 MAX 0.325176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19715.8 LOAD: AVG 0.301906 MAX 0.325176 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19715.8 LOAD: AVG 0.301906 MAX 0.319377 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19715.9 LDB: =============== DONE WITH MIGRATION ================ 19715.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43361000 26.6895 -257.607 347.212 -257.607 68.9663 35.8047 347.212 35.8047 562.717 GPRESSURE: 43361000 34.6471 -230.509 78.0467 -269.707 207.306 -121.673 372.895 107.482 458.523 PRESSAVG: 43361000 34.5977 13.9794 12.1997 13.9794 -12.8451 19.2412 12.1997 19.2412 14.0651 GPRESSAVG: 43361000 34.5717 12.8828 10.243 15.3548 -12.8836 18.7914 11.7043 17.1902 13.6117 TIMING: 43361000 CPU: 19718, 0.0089158/step Wall: 19718, 0.0089158/step, 16.4422 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43361000 1857.1022 10381.1393 6915.9030 81.8726 -68021.3399 -533.1845 0.0000 0.0000 22159.8899 -27158.6175 313.1526 -49318.5074 -26982.6419 310.4104 219.4575 233.4922 308933.8655 11.9393 11.7666 PRESSURE: 43361500 163.858 117.068 -249.932 117.068 94.2318 78.4181 -249.932 78.4181 479.375 GPRESSURE: 43361500 58.3382 311.8 -381.128 153.736 272.686 -23.0393 -617.867 -82.1217 399.809 PRESSAVG: 43361500 3.76535 -23.2958 -5.45542 -23.2958 -28.4178 -9.98963 -5.45542 -9.98963 34.7231 GPRESSAVG: 43361500 5.38716 -23.455 -5.38961 -25.9805 -28.5784 -10.0328 -5.37143 -9.21824 33.6838 TIMING: 43361500 CPU: 19722.4, 0.00888591/step Wall: 19722.4, 0.00888591/step, 16.3859 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43361500 1817.1227 10367.2532 6825.2440 88.9101 -67786.5883 -592.4183 0.0000 0.0000 21833.3131 -27447.1635 308.5376 -49280.4766 -27272.6197 310.3663 245.8218 243.6111 309410.3393 3.3569 3.4975 PRESSURE: 43362000 341.832 308.124 -156.745 308.124 -162.857 -227.799 -156.745 -227.799 -469.24 GPRESSURE: 43362000 272.308 307.221 -214.984 242.983 -206.953 -193.969 -109.885 -130.244 -333.906 PRESSAVG: 43362000 31.1086 15.4106 -26.7288 15.4106 -14.0734 16.5105 -26.7288 16.5105 -8.96193 GPRESSAVG: 43362000 30.2359 13.0971 -28.586 16.2673 -15.8253 14.6149 -26.1533 17.2603 -9.43825 TIMING: 43362000 CPU: 19726.9, 0.00890774/step Wall: 19726.9, 0.00890774/step, 16.4249 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43362000 1914.9215 10351.1384 6818.5800 85.2243 -67736.1491 -675.6592 0.0000 0.0000 21837.4443 -27404.4998 308.5960 -49241.9441 -27233.1139 309.7984 -96.7547 -89.5168 310362.9056 2.6911 1.6575 LDB: ============= START OF LOAD BALANCING ============== 19729.7 LDB: ============== END OF LOAD BALANCING =============== 19729.7 LDB: =============== DONE WITH MIGRATION ================ 19729.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19730.1 LDB: Largest compute 100 load 0.037634 is 12.5% of average load 0.301444 LDB: Average compute 0.011368 is 3.8% of average load 0.301444 LDB: TIME 19730.1 LOAD: AVG 0.301444 MAX 0.329334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19730.1 LOAD: AVG 0.301444 MAX 0.329334 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19730.1 LOAD: AVG 0.301444 MAX 0.319481 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19730.1 LDB: =============== DONE WITH MIGRATION ================ 19730.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43362500 58.9328 73.4468 -117.275 73.4468 398.219 -150.915 -117.275 -150.915 -282.846 GPRESSURE: 43362500 110.497 -50.1474 -52.0979 137.328 325.572 -56.1638 -168.285 25.6682 -201.702 PRESSAVG: 43362500 -41.149 -7.12762 39.5197 -7.12762 5.5465 26.987 39.5197 26.987 16.8895 GPRESSAVG: 43362500 -39.5379 -6.99389 40.0308 -6.75199 6.54531 27.7022 40.1921 26.4835 17.4937 TIMING: 43362500 CPU: 19731.3, 0.0088767/step Wall: 19731.3, 0.0088767/step, 16.3664 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43362500 1838.6317 10194.9927 6873.3182 84.4618 -67584.0359 -697.1488 0.0000 0.0000 22083.8568 -27205.9235 312.0781 -49289.7803 -27029.5238 308.8992 58.1021 78.1222 310489.8661 -6.2376 -5.1663 PRESSURE: 43363000 482.778 -511.139 -20.2979 -511.139 -522.919 194.646 -20.2979 194.646 219.838 GPRESSURE: 43363000 515.791 -362.57 -110.934 -485.007 -301.911 304.837 168.538 130.062 139.975 PRESSAVG: 43363000 -28.7714 -0.806918 -21.088 -0.806918 43.0161 0.157237 -21.088 0.157237 10.3489 GPRESSAVG: 43363000 -29.6664 -0.344265 -21.0871 1.03462 44.1166 0.460538 -20.8142 1.05323 8.90325 TIMING: 43363000 CPU: 19735.8, 0.00890034/step Wall: 19735.8, 0.00890034/step, 16.4088 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43363000 1855.7944 10160.4896 6832.1371 82.1501 -67864.3562 -455.0531 0.0000 0.0000 22056.8202 -27332.0180 311.6961 -49388.8382 -27151.9533 309.3068 59.8988 117.9515 310212.3142 8.1979 7.7845 PRESSURE: 43363500 -128.609 -299.436 16.9582 -299.436 142.791 -14.547 16.9582 -14.547 329.695 GPRESSURE: 43363500 -57.2296 26.7224 22.74 -456.871 88.2021 -85.5766 -34.3495 119.827 372.828 PRESSAVG: 43363500 7.98624 -14.1805 -10.6994 -14.1805 54.9717 -2.36046 -10.6994 -2.36046 11.3474 GPRESSAVG: 43363500 9.64609 -11.9244 -11.1554 -14.5505 56.3818 -2.1267 -9.5983 -3.063 11.778 TIMING: 43363500 CPU: 19740.2, 0.00890898/step Wall: 19740.2, 0.00890898/step, 16.4235 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43363500 1854.9539 10269.5971 6874.9332 92.5785 -67661.2553 -735.0606 0.0000 0.0000 21816.6949 -27487.5583 308.3027 -49304.2532 -27322.8005 308.6470 114.6256 134.6001 311464.2696 24.7685 25.9353 LDB: ============= START OF LOAD BALANCING ============== 19744 LDB: ============== END OF LOAD BALANCING =============== 19744 LDB: =============== DONE WITH MIGRATION ================ 19744 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19744.3 LDB: Largest compute 2528 load 0.036494 is 12.1% of average load 0.302283 LDB: Average compute 0.011350 is 3.8% of average load 0.302283 LDB: TIME 19744.3 LOAD: AVG 0.302283 MAX 0.330921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19744.3 LOAD: AVG 0.302283 MAX 0.330921 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19744.3 LOAD: AVG 0.302283 MAX 0.319983 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19744.3 LDB: =============== DONE WITH MIGRATION ================ 19744.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43364000 183.027 -194.433 -366.258 -194.433 31.0985 -240.033 -366.258 -240.033 -326.36 GPRESSURE: 43364000 67.7996 -349.19 -384.684 -79.3942 158.262 -167.272 -363.737 -87.4275 -249.88 PRESSAVG: 43364000 -75.6418 -40.1575 18.7076 -40.1575 41.7008 11.0879 18.7076 11.0879 17.3503 GPRESSAVG: 43364000 -77.5785 -38.914 20.2255 -40.1453 39.2992 11.136 16.6558 10.8909 18.1004 TIMING: 43364000 CPU: 19744.7, 0.0089184/step Wall: 19744.7, 0.0089184/step, 16.4396 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43364000 1951.9394 10375.1693 6893.4199 84.0974 -67946.1039 -605.0670 0.0000 0.0000 22015.1467 -27231.3983 311.1072 -49246.5449 -27071.8051 310.0480 -37.4117 -7.9396 310941.5912 -5.5302 -6.7263 PRESSURE: 43364500 12.6207 -126.355 147.818 -126.355 -20.3823 110.319 147.818 110.319 292.441 GPRESSURE: 43364500 107.623 -218.394 394.46 -13.3225 -24.11 88.5361 -46.0789 44.2018 254.344 PRESSAVG: 43364500 11.9389 -38.3387 44.2448 -38.3387 33.4287 11.4497 44.2448 11.4497 -8.71735 GPRESSAVG: 43364500 10.4327 -36.6362 44.6065 -38.4036 35.1072 13.3099 42.6278 10.8425 -9.81504 TIMING: 43364500 CPU: 19749.2, 0.00892804/step Wall: 19749.2, 0.00892804/step, 16.4561 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43364500 1816.8238 10259.4331 6873.7021 75.7711 -67870.5859 -712.0719 0.0000 0.0000 22063.0300 -27493.8977 311.7838 -49556.9277 -27314.3117 309.6769 94.8930 112.6191 308859.1831 12.2167 11.9083 WRITING COORDINATES TO DCD FILE AT STEP 43365000 WRITING COORDINATES TO RESTART FILE AT STEP 43365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43365000 -207.141 58.1925 -95.1292 58.1925 67.3464 -32.109 -95.1292 -32.109 45.9073 GPRESSURE: 43365000 -159.238 -54.9967 -114.778 102.499 26.6871 64.2273 -141.735 -11.3648 106.067 PRESSAVG: 43365000 -13.0045 -67.999 21.6615 -67.999 -38.8767 13.9615 21.6615 13.9615 11.3954 GPRESSAVG: 43365000 -11.9419 -70.4343 19.9836 -67.0333 -38.2053 11.7558 22.4408 14.3749 11.699 TIMING: 43365000 CPU: 19753.7, 0.00899616/step Wall: 19753.7, 0.00899616/step, 16.5804 hours remaining, 3726.070312 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: 43365000 1895.1030 10414.2174 6852.9651 82.3671 -67857.4290 -552.6834 0.0000 0.0000 21649.6274 -27515.8325 305.9418 -49165.4599 -27343.2577 308.8838 -31.2958 -8.8281 310296.6789 -13.4953 -12.8161 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43365000 LDB: ============= START OF LOAD BALANCING ============== 19758.3 LDB: ============== END OF LOAD BALANCING =============== 19758.3 LDB: =============== DONE WITH MIGRATION ================ 19758.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19758.6 LDB: Largest compute 2512 load 0.037875 is 12.5% of average load 0.302632 LDB: Average compute 0.011382 is 3.8% of average load 0.302632 LDB: TIME 19758.7 LOAD: AVG 0.302632 MAX 0.333549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19758.7 LOAD: AVG 0.302632 MAX 0.333549 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19758.7 LOAD: AVG 0.302632 MAX 0.319911 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19758.7 LDB: =============== DONE WITH MIGRATION ================ 19758.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43365500 115.887 -126.463 238.474 -126.463 -135.698 -342.951 238.474 -342.951 171.188 GPRESSURE: 43365500 54.8431 68.7771 99.0723 14.1042 -0.579824 -242.427 349.825 -365.226 129.844 PRESSAVG: 43365500 -10.2918 -35.375 -3.99367 -35.375 -16.237 17.0933 -3.99367 17.0933 2.60804 GPRESSAVG: 43365500 -9.76182 -33.491 -1.85643 -37.9761 -16.053 16.9852 -4.69351 18.5439 2.81598 TIMING: 43365500 CPU: 19758.1, 0.00894736/step Wall: 19758.1, 0.00894736/step, 16.4892 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43365500 1868.7709 10230.5865 6828.1945 91.3648 -67874.8439 -592.5008 0.0000 0.0000 21852.5729 -27595.8551 308.8097 -49448.4280 -27427.0519 308.1312 50.4590 61.3692 311102.0994 -7.9736 -7.6663 PRESSURE: 43366000 286.786 303.196 -176.789 303.196 474.694 59.8798 -176.789 59.8798 262.172 GPRESSURE: 43366000 322.505 70.3821 -159.937 327.28 351.403 50.4645 -250.533 -109.22 447.968 PRESSAVG: 43366000 24.9059 -110.128 6.45686 -110.128 -46.3739 34.3146 6.45686 34.3146 -2.63676 GPRESSAVG: 43366000 23.3302 -111.74 7.76041 -109.453 -45.7806 34.1275 5.58674 31.9104 -0.222661 TIMING: 43366000 CPU: 19762.6, 0.00890821/step Wall: 19762.6, 0.00890821/step, 16.4158 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43366000 1807.4207 10320.2307 6833.9677 70.2305 -67885.2130 -665.1012 0.0000 0.0000 21920.4843 -27597.9804 309.7694 -49518.4646 -27426.1426 308.8123 341.2174 373.9584 309814.8979 -8.0349 -7.5577 PRESSURE: 43366500 -238.528 -104.139 -5.00849 -104.139 379.695 -108.907 -5.00849 -108.907 292.918 GPRESSURE: 43366500 -91.3113 -89.923 75.8388 -94.084 410.357 -257.45 86.6356 -234.791 213.666 PRESSAVG: 43366500 32.3018 -89.4746 -4.1341 -89.4746 -14.734 -30.983 -4.1341 -30.983 2.03105 GPRESSAVG: 43366500 32.7834 -89.5016 -3.83968 -89.8009 -13.8435 -32.0404 -1.88168 -28.927 2.06275 TIMING: 43366500 CPU: 19767.1, 0.00895238/step Wall: 19767.1, 0.00895238/step, 16.496 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43366500 1853.8936 10326.1929 6923.7261 74.4278 -68062.6930 -503.8356 0.0000 0.0000 21915.9213 -27472.3668 309.7049 -49388.2881 -27299.2337 309.1018 144.6950 177.5703 310722.0374 6.5329 7.0009 LDB: ============= START OF LOAD BALANCING ============== 19772.6 LDB: ============== END OF LOAD BALANCING =============== 19772.6 LDB: =============== DONE WITH MIGRATION ================ 19772.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19772.9 LDB: Largest compute 2597 load 0.038600 is 12.8% of average load 0.301657 LDB: Average compute 0.011396 is 3.8% of average load 0.301657 LDB: TIME 19772.9 LOAD: AVG 0.301657 MAX 0.337218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19772.9 LOAD: AVG 0.301657 MAX 0.337218 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19772.9 LOAD: AVG 0.301657 MAX 0.319504 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19772.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19772.9 PRESSURE: 43367000 251.778 19.6474 -72.8608 19.6474 139.239 -157.948 -72.8608 -157.948 -418.853 GPRESSURE: 43367000 226.852 278.775 -101.059 107.183 134.321 -57.0333 108.764 -145.833 -371.655 PRESSAVG: 43367000 92.3338 -81.6562 17.4009 -81.6562 -82.6356 12.228 17.4009 12.228 -5.37982 GPRESSAVG: 43367000 90.8006 -79.3614 16.2125 -81.3192 -82.9771 13.8164 16.7113 10.2647 -5.95246 TIMING: 43367000 CPU: 19771.5, 0.00893602/step Wall: 19771.5, 0.00893602/step, 16.4646 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43367000 1913.7714 10381.1508 6822.8687 75.2942 -68099.7464 -556.2084 0.0000 0.0000 21777.0008 -27685.8689 307.7418 -49462.8697 -27514.2886 309.3342 -9.2789 -3.4942 310935.7862 1.4395 0.6237 PRESSURE: 43367500 -463.787 108.822 -90.2659 108.822 -283.323 -363.784 -90.2659 -363.784 -666.51 GPRESSURE: 43367500 -361.559 300.368 36.7041 175.892 -315.533 -254.805 129.384 -369.372 -636.178 PRESSAVG: 43367500 40.7351 -75.6178 17.0483 -75.6178 14.7096 -13.9051 17.0483 -13.9051 -5.88996 GPRESSAVG: 43367500 42.9465 -79.483 19.9614 -75.1413 13.9931 -13.6978 16.3348 -14.9109 -8.00912 TIMING: 43367500 CPU: 19776, 0.00889954/step Wall: 19776, 0.00889954/step, 16.3962 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43367500 1899.2849 10330.6757 6824.7131 78.6314 -67786.8391 -664.2153 0.0000 0.0000 21881.9243 -27435.8250 309.2245 -49317.7493 -27277.0152 309.6085 -471.2063 -437.7569 310524.9929 16.5183 16.3102 PRESSURE: 43368000 185.819 -1.91636 96.1878 -1.91636 -45.8479 73.3355 96.1878 73.3355 -133.335 GPRESSURE: 43368000 197.373 37.6881 36.5856 116.378 -6.83216 94.4074 45.3683 205.702 -104.275 PRESSAVG: 43368000 -13.9069 -40.7404 41.7275 -40.7404 22.727 29.1701 41.7275 29.1701 -33.1283 GPRESSAVG: 43368000 -13.5135 -41.7964 39.5054 -39.8725 21.1711 30.0957 39.4721 29.4647 -33.4104 TIMING: 43368000 CPU: 19780.4, 0.00890487/step Wall: 19780.4, 0.00890488/step, 16.4048 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43368000 1845.1135 10219.9736 6880.5470 85.9299 -67701.5190 -636.3892 0.0000 0.0000 21948.6539 -27357.6903 310.1675 -49306.3442 -27180.0316 310.3754 2.2120 28.7551 310518.4678 -8.1028 -8.5843 PRESSURE: 43368500 94.0506 24.9265 -137.037 24.9265 -204.281 63.9998 -137.037 63.9998 535.153 GPRESSURE: 43368500 137.386 198.671 -347.084 -92.0256 -175.063 67.4543 -36.1569 198.375 508.64 PRESSAVG: 43368500 12.9769 -16.6404 34.2351 -16.6404 1.22675 -7.82432 34.2351 -7.82432 -20.9111 GPRESSAVG: 43368500 11.7311 -17.6513 35.3308 -18.3612 0.673462 -8.39033 34.0998 -9.12718 -19.5984 TIMING: 43368500 CPU: 19784.9, 0.00895621/step Wall: 19784.9, 0.00895621/step, 16.4981 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43368500 1891.2376 10412.9552 6883.6797 89.8403 -67764.9245 -635.0459 0.0000 0.0000 22158.7245 -26963.5330 313.1361 -49122.2575 -26783.0200 310.4577 141.6408 156.9878 310907.1157 -2.2358 -2.3980 LDB: ============= START OF LOAD BALANCING ============== 19786.9 LDB: ============== END OF LOAD BALANCING =============== 19786.9 LDB: =============== DONE WITH MIGRATION ================ 19786.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19787.2 LDB: Largest compute 90 load 0.039999 is 13.3% of average load 0.300214 LDB: Average compute 0.011338 is 3.8% of average load 0.300214 LDB: TIME 19787.2 LOAD: AVG 0.300214 MAX 0.333404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19787.2 LOAD: AVG 0.300214 MAX 0.333404 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19787.2 LOAD: AVG 0.300214 MAX 0.317672 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19787.2 LDB: =============== DONE WITH MIGRATION ================ 19787.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43369000 84.4511 169.394 -21.7878 169.394 333.843 246.135 -21.7878 246.135 -957.259 GPRESSURE: 43369000 109.911 283.633 25.1696 229.061 184.773 288.459 -20.5001 322.644 -795.119 PRESSAVG: 43369000 0.143424 1.32068 63.4799 1.32068 -20.2502 27.396 63.4799 27.396 3.20782 GPRESSAVG: 43369000 0.519645 1.88082 62.9735 5.41435 -19.8865 29.3903 63.4481 29.2473 5.37052 TIMING: 43369000 CPU: 19789.4, 0.00899535/step Wall: 19789.4, 0.00899535/step, 16.5689 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43369000 1873.4537 10407.2017 6941.8637 91.2461 -67701.0982 -750.5725 0.0000 0.0000 22018.0682 -27119.8373 311.1484 -49137.9055 -26939.8961 311.9231 -179.6551 -166.8119 310749.7324 -5.6330 -4.6655 PRESSURE: 43369500 473.594 618.967 -20.7231 618.967 -237.797 30.2134 -20.7231 30.2134 539.019 GPRESSURE: 43369500 474.793 406.295 67.6071 681.539 -231.48 82.0549 -207.976 -74.5287 602.251 PRESSAVG: 43369500 2.70851 43.9925 33.4841 43.9925 -19.0956 -22.69 33.4841 -22.69 -17.7422 GPRESSAVG: 43369500 2.14503 42.42 34.4922 44.1371 -19.822 -22.841 33.5797 -23.7456 -19.7363 TIMING: 43369500 CPU: 19793.9, 0.00891749/step Wall: 19793.9, 0.0089175/step, 16.4243 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43369500 1839.9992 10347.7204 6860.1222 78.6369 -67949.1465 -584.0423 0.0000 0.0000 21954.7052 -27452.0049 310.2530 -49406.7101 -27285.2014 310.3806 258.2720 281.8548 310650.3558 -11.3765 -12.4711 WRITING COORDINATES TO DCD FILE AT STEP 43370000 WRITING COORDINATES TO RESTART FILE AT STEP 43370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43370000 -551.023 -197.77 205.221 -197.77 -293.532 59.4737 205.221 59.4737 -274.704 GPRESSURE: 43370000 -485.104 -177.928 214.228 -234.011 -323.982 -56.6205 296.49 99.7085 -315.009 PRESSAVG: 43370000 -20.1683 -33.7629 27.8251 -33.7629 30.2775 -0.0943094 27.8251 -0.0943094 27.0761 GPRESSAVG: 43370000 -20.1106 -34.2466 28.1152 -33.2328 29.1941 -0.630182 27.2714 3.06836 27.2385 TIMING: 43370000 CPU: 19798.3, 0.00888163/step Wall: 19798.3, 0.00888162/step, 16.357 hours remaining, 3726.070312 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: 43370000 1876.4626 10337.3055 6886.3943 82.2363 -67993.5632 -612.2625 0.0000 0.0000 21938.1016 -27485.3253 310.0184 -49423.4270 -27320.8128 309.0156 -373.0861 -374.6980 311170.5852 12.3951 12.1074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43370000 LDB: ============= START OF LOAD BALANCING ============== 19801.1 LDB: ============== END OF LOAD BALANCING =============== 19801.1 LDB: =============== DONE WITH MIGRATION ================ 19801.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19801.5 LDB: Largest compute 2600 load 0.037015 is 12.3% of average load 0.302148 LDB: Average compute 0.011389 is 3.8% of average load 0.302148 LDB: TIME 19801.5 LOAD: AVG 0.302148 MAX 0.329128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19801.5 LOAD: AVG 0.302148 MAX 0.329128 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19801.5 LOAD: AVG 0.302148 MAX 0.319577 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19801.5 LDB: =============== DONE WITH MIGRATION ================ 19801.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43370500 411.351 48.7018 -384.167 48.7018 -6.93557 100.315 -384.167 100.315 185.031 GPRESSURE: 43370500 279.506 116.141 -408.775 116.529 82.3462 58.0579 -337.908 -4.73586 309.428 PRESSAVG: 43370500 105.737 -12.0859 9.82474 -12.0859 -67.197 -21.8425 9.82474 -21.8425 23.4361 GPRESSAVG: 43370500 106.182 -11.6509 10.7461 -10.8173 -67.3513 -22.8863 9.51732 -22.1917 23.6333 TIMING: 43370500 CPU: 19802.8, 0.00889077/step Wall: 19802.8, 0.00889077/step, 16.3726 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43370500 1833.0246 10380.6512 6863.2803 83.0208 -67809.8860 -635.2899 0.0000 0.0000 21809.1873 -27476.0115 308.1966 -49285.1989 -27306.0434 309.8793 196.4821 223.7604 310520.9533 20.6588 20.8214 PRESSURE: 43371000 666.551 96.5025 249.376 96.5025 -50.2653 -409.804 249.376 -409.804 -309.459 GPRESSURE: 43371000 568.547 -55.9782 140.048 96.2045 8.57521 -471.262 -12.6336 -291.146 -232.319 PRESSAVG: 43371000 -11.1074 21.3802 17.9405 21.3802 9.67586 -22.6681 17.9405 -22.6681 -20.4056 GPRESSAVG: 43371000 -9.90053 20.7905 18.629 20.344 11.0209 -21.485 18.0331 -21.5 -21.7944 TIMING: 43371000 CPU: 19807.2, 0.00896643/step Wall: 19807.2, 0.00896643/step, 16.5107 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43371000 1868.1097 10414.8540 6893.6320 89.1754 -67997.9858 -555.3370 0.0000 0.0000 21882.8712 -27404.6804 309.2379 -49287.5516 -27240.5623 308.7234 102.2758 114.9342 310334.9533 -7.2790 -6.8914 PRESSURE: 43371500 420.898 112.232 14.0522 112.232 541.84 52.4594 14.0522 52.4594 -104.734 GPRESSURE: 43371500 395.207 16.9244 -4.55303 -142.19 565.315 -89.9344 -5.13949 124.149 -118.345 PRESSAVG: 43371500 38.1025 -5.28595 1.74816 -5.28595 3.19885 -19.0626 1.74816 -19.0626 5.34428 GPRESSAVG: 43371500 36.3983 -5.95043 1.725 -6.82492 3.99044 -20.8941 2.68074 -21 8.01327 TIMING: 43371500 CPU: 19811.7, 0.00895437/step Wall: 19811.7, 0.00895437/step, 16.4872 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43371500 1907.7107 10351.9708 6878.5139 75.9268 -68111.3199 -456.9068 0.0000 0.0000 21969.7407 -27384.3638 310.4655 -49354.1045 -27213.6946 310.4190 286.0012 280.7258 310175.3793 15.5485 16.1340 LDB: ============= START OF LOAD BALANCING ============== 19815.4 LDB: ============== END OF LOAD BALANCING =============== 19815.4 LDB: =============== DONE WITH MIGRATION ================ 19815.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19815.8 LDB: Largest compute 2599 load 0.037719 is 12.5% of average load 0.300680 LDB: Average compute 0.011364 is 3.8% of average load 0.300680 LDB: TIME 19815.8 LOAD: AVG 0.30068 MAX 0.327243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19815.8 LOAD: AVG 0.30068 MAX 0.327243 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19815.8 LOAD: AVG 0.30068 MAX 0.317946 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19815.8 LDB: =============== DONE WITH MIGRATION ================ 19815.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43372000 -428.007 -106.422 17.742 -106.422 44.4347 12.3529 17.742 12.3529 409.7 GPRESSURE: 43372000 -314.172 -183.866 66.4623 -39.9134 199.995 -10.264 -59.5758 -37.0937 205.434 PRESSAVG: 43372000 3.59595 17.0443 43.4249 17.0443 -22.0858 5.27894 43.4249 5.27894 -10.2168 GPRESSAVG: 43372000 2.8478 16.6472 42.9245 18.2695 -23.3287 4.14294 43.7486 3.56701 -10.3155 TIMING: 43372000 CPU: 19816.2, 0.00891827/step Wall: 19816.2, 0.00891827/step, 16.4195 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43372000 1866.4391 10544.1874 6894.9943 89.7247 -67313.2144 -952.5603 0.0000 0.0000 22018.9142 -26851.5150 311.1604 -48870.4292 -26683.0430 310.6501 8.7094 30.4191 309864.5196 -9.5689 -10.2655 PRESSURE: 43372500 842.733 111.599 97.9834 111.599 -534.625 283.593 97.9834 283.593 -1.62946 GPRESSURE: 43372500 636.87 240.213 236.747 225.97 -415.183 320.502 -175.039 184.748 85.0854 PRESSAVG: 43372500 45.6244 -8.48417 41.1154 -8.48417 -61.3407 -4.17272 41.1154 -4.17272 11.3428 GPRESSAVG: 43372500 45.697 -9.43242 42.0385 -7.92776 -60.6223 -2.09034 40.1754 -6.32025 10.7423 TIMING: 43372500 CPU: 19820.7, 0.00897704/step Wall: 19820.7, 0.00897704/step, 16.5265 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43372500 1904.6070 10326.2391 6798.7554 83.3223 -67674.6595 -578.2123 0.0000 0.0000 21830.6502 -27309.2978 308.4999 -49139.9480 -27131.8741 310.7340 102.1596 102.2575 310903.8723 -1.4578 -1.3944 PRESSURE: 43373000 14.6711 6.3699 82.7238 6.3699 36.1091 316.352 82.7238 316.352 275.743 GPRESSURE: 43373000 174.25 -174.062 94.8954 24.0852 -40.6395 95.2238 -64.6028 291.477 207.785 PRESSAVG: 43373000 14.6718 31.5355 64.6584 31.5355 -3.46499 35.8511 64.6584 35.8511 6.625 GPRESSAVG: 43373000 14.374 34.8803 64.8205 31.2025 -4.08633 34.9657 65.9413 35.1436 7.13063 TIMING: 43373000 CPU: 19825.1, 0.00891418/step Wall: 19825.1, 0.00891418/step, 16.4095 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43373000 1856.7864 10461.1473 6866.1811 79.7748 -67774.3504 -570.6637 0.0000 0.0000 21964.9618 -27116.1628 310.3980 -49081.1246 -26947.6306 309.9806 108.8411 113.7985 310994.3234 5.9439 5.8061 LDB: ============= START OF LOAD BALANCING ============== 19829.7 LDB: ============== END OF LOAD BALANCING =============== 19829.7 LDB: =============== DONE WITH MIGRATION ================ 19829.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19830.1 LDB: Largest compute 2528 load 0.036548 is 12.2% of average load 0.300694 LDB: Average compute 0.011363 is 3.8% of average load 0.300694 LDB: TIME 19830.1 LOAD: AVG 0.300694 MAX 0.329713 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19830.1 LOAD: AVG 0.300694 MAX 0.329713 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19830.1 LOAD: AVG 0.300694 MAX 0.316788 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19830.1 LDB: =============== DONE WITH MIGRATION ================ 19830.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43373500 -29.809 -43.9884 58.002 -43.9884 33.0022 -116.905 58.002 -116.905 -170.692 GPRESSURE: 43373500 -36.1649 22.619 -0.276029 -68.366 108.753 -210.523 184.34 -241.096 -223.283 PRESSAVG: 43373500 37.4501 39.763 65.2768 39.763 -41.5392 23.0219 65.2768 23.0219 19.7638 GPRESSAVG: 43373500 36.9761 38.8816 64.7968 36.7329 -39.9671 21.2964 64.3147 24.1998 19.2038 TIMING: 43373500 CPU: 19829.6, 0.00889167/step Wall: 19829.6, 0.00889167/step, 16.3669 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43373500 1890.8885 10293.9408 6846.7026 74.6925 -67565.4495 -622.7072 0.0000 0.0000 21957.1179 -27124.8145 310.2871 -49081.9324 -26950.2260 311.8602 -55.8330 -50.2314 311698.4323 5.2249 5.4043 PRESSURE: 43374000 -297.932 693.121 -12.8388 693.121 -368.594 -6.71239 -12.8388 -6.71239 42.3477 GPRESSURE: 43374000 -328.643 592.142 87.1483 473.966 -245.414 7.08337 -49.6482 34.6121 -67.3503 PRESSAVG: 43374000 72.0937 17.8854 9.07553 17.8854 -67.6483 -15.7528 9.07553 -15.7528 12.3796 GPRESSAVG: 43374000 70.4448 16.6281 8.99481 18.0404 -67.7858 -15.8948 9.41546 -16.2251 11.1173 TIMING: 43374000 CPU: 19834, 0.00892309/step Wall: 19834, 0.00892309/step, 16.4234 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43374000 1892.5726 10447.9159 6823.9837 77.3956 -67409.5461 -749.2776 0.0000 0.0000 22011.6472 -26905.3087 311.0577 -48916.9559 -26725.4650 311.3582 -208.0595 -213.8022 311978.9434 5.6083 4.5921 PRESSURE: 43374500 673.342 170.506 -214.897 170.506 268.616 19.3331 -214.897 19.3331 481.074 GPRESSURE: 43374500 686.94 195.028 -193.252 200.976 307.012 -10.873 -240.07 24.1699 508.845 PRESSAVG: 43374500 -47.0884 22.4804 -14.9384 22.4804 8.43496 16.3616 -14.9384 16.3616 -11.7956 GPRESSAVG: 43374500 -45.4688 21.5865 -15.0851 24.8415 6.5004 16.3368 -15.2511 14.5224 -13.2969 TIMING: 43374500 CPU: 19838.5, 0.00887697/step Wall: 19838.5, 0.00887697/step, 16.3373 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43374500 1799.8369 10447.9859 6842.6613 81.9205 -67817.0859 -408.7923 0.0000 0.0000 21965.9299 -27087.5435 310.4116 -49053.4734 -26919.3004 311.3415 474.3439 500.9325 311501.5401 -16.8163 -17.4218 LDB: ============= START OF LOAD BALANCING ============== 19844 LDB: ============== END OF LOAD BALANCING =============== 19844 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19844 LDB: ============= START OF LOAD BALANCING ============== 19844.3 LDB: Largest compute 280 load 0.038198 is 12.7% of average load 0.299702 LDB: Average compute 0.011327 is 3.8% of average load 0.299702 LDB: TIME 19844.3 LOAD: AVG 0.299702 MAX 0.323609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19844.3 LOAD: AVG 0.299702 MAX 0.323609 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19844.3 LOAD: AVG 0.299702 MAX 0.316554 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19844.3 LDB: =============== DONE WITH MIGRATION ================ 19844.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43375000 WRITING COORDINATES TO RESTART FILE AT STEP 43375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43375000 -180.71 -44.6163 -199.593 -44.6163 159.868 -54.1554 -199.593 -54.1554 -5.58101 GPRESSURE: 43375000 -132.816 -151.672 -246.795 77.7274 203.001 88.5685 -222.316 -197.805 -35.701 PRESSAVG: 43375000 45.8988 15.4409 -23.8467 15.4409 -14.0152 -36.3687 -23.8467 -36.3687 23.5502 GPRESSAVG: 43375000 46.2181 15.3095 -25.8874 15.1628 -15.2498 -34.3039 -24.9274 -37.434 25.3138 TIMING: 43375000 CPU: 19843.1, 0.00927411/step Wall: 19843.1, 0.00927411/step, 17.0669 hours remaining, 3726.070312 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: 43375000 1912.7217 10418.6404 6836.2484 77.7013 -67818.6802 -534.1000 0.0000 0.0000 22151.0904 -26956.3780 313.0282 -49107.4685 -26791.3775 310.2970 -8.8078 11.4947 312710.8748 18.4779 18.7607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43375000 PRESSURE: 43375500 -39.5203 223.055 -172.34 223.055 -50.3771 -94.3152 -172.34 -94.3152 -759.386 GPRESSURE: 43375500 136.438 306.808 -403.083 355.526 -55.621 66.2485 -202.769 -73.6061 -741.336 PRESSAVG: 43375500 75.2871 67.2322 -77.8154 67.2322 9.13463 0.774586 -77.8154 0.774586 2.206 GPRESSAVG: 43375500 76.5962 66.4623 -77.1474 68.005 7.82921 0.586603 -77.2754 2.69233 3.99298 TIMING: 43375500 CPU: 19847.6, 0.0089432/step Wall: 19847.6, 0.0089432/step, 16.4567 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43375500 1815.6126 10391.7259 6880.3486 84.4467 -67594.9248 -891.7441 0.0000 0.0000 22179.9854 -27134.5497 313.4366 -49314.5350 -26960.7091 310.8458 -283.0943 -220.1728 310262.6135 28.8759 29.4728 PRESSURE: 43376000 -1128.09 -12.4073 -89.6899 -12.4073 185.507 -200.971 -89.6899 -200.971 111.207 GPRESSURE: 43376000 -975.34 167.33 -62.2679 153.104 34.568 -283.88 99.4817 -94.963 163.621 PRESSAVG: 43376000 24.2067 28.1271 48.4891 28.1271 58.7005 42.4074 48.4891 42.4074 -14.6069 GPRESSAVG: 43376000 23.3919 27.5824 49.8368 31.2388 59.1951 43.2553 48.9759 40.5438 -13.686 TIMING: 43376000 CPU: 19852.1, 0.0089688/step Wall: 19852.1, 0.0089688/step, 16.5026 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43376000 1840.9992 10310.8042 6856.7155 68.3096 -67635.8271 -709.5995 0.0000 0.0000 21923.4149 -27345.1832 309.8108 -49268.5981 -27179.0791 310.7128 -277.1267 -259.0501 311393.0780 22.7668 22.9670 PRESSURE: 43376500 112.087 154.25 -370.154 154.25 326.601 -231.019 -370.154 -231.019 -339.969 GPRESSURE: 43376500 240.841 134.104 -249.106 112.064 250.925 -36.7854 -308.424 -175.472 -287.464 PRESSAVG: 43376500 -79.2703 12.3475 12.6709 12.3475 54.4231 21.0805 12.6709 21.0805 -0.753595 GPRESSAVG: 43376500 -76.0949 13.5016 10.8897 10.5777 54.7202 23.1026 13.2925 20.3983 0.112677 TIMING: 43376500 CPU: 19856.6, 0.00900615/step Wall: 19856.6, 0.00900615/step, 16.5701 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43376500 1871.0951 10376.9835 6816.0285 89.8541 -67710.4024 -783.3066 0.0000 0.0000 21827.4042 -27512.3436 308.4541 -49339.7478 -27336.1152 309.9340 32.9062 68.1007 309124.8331 -8.5336 -7.0873 LDB: ============= START OF LOAD BALANCING ============== 19858.5 LDB: ============== END OF LOAD BALANCING =============== 19858.5 LDB: =============== DONE WITH MIGRATION ================ 19858.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19858.9 LDB: Largest compute 2510 load 0.036793 is 12.2% of average load 0.301955 LDB: Average compute 0.011390 is 3.8% of average load 0.301955 LDB: TIME 19858.9 LOAD: AVG 0.301955 MAX 0.326317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19858.9 LOAD: AVG 0.301955 MAX 0.326317 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19858.9 LOAD: AVG 0.301955 MAX 0.31997 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19858.9 LDB: =============== DONE WITH MIGRATION ================ 19858.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43377000 -372.416 7.15957 129.177 7.15957 492.875 -73.103 129.177 -73.103 -152.361 GPRESSURE: 43377000 -295.791 -218.161 7.85713 225.037 421.244 -164.225 175.136 -211.414 -86.4746 PRESSAVG: 43377000 -16.1293 35.7326 16.0845 35.7326 -8.58266 3.45641 16.0845 3.45641 -11.2174 GPRESSAVG: 43377000 -14.504 39.2899 14.0744 37.4729 -7.93574 4.85339 15.323 2.84741 -10.9418 TIMING: 43377000 CPU: 19861.1, 0.00897715/step Wall: 19861.1, 0.00897715/step, 16.5155 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43377000 1820.4838 10316.8016 6819.7118 86.3229 -67639.3044 -577.5100 0.0000 0.0000 21772.7160 -27400.7784 307.6812 -49173.4944 -27232.1175 308.7308 -10.6341 12.9930 311449.5531 -11.9765 -11.1272 PRESSURE: 43377500 -300.043 79.1444 239.787 79.1444 -114.636 184.004 239.787 184.004 -259.79 GPRESSURE: 43377500 -271.329 -0.806337 268.783 229.434 -210.076 160.094 109.689 -3.69782 -106.674 PRESSAVG: 43377500 -15.9824 -15.2575 -12.0075 -15.2575 -13.997 108.167 -12.0075 108.167 29.6927 GPRESSAVG: 43377500 -16.5694 -17.2415 -11.1222 -14.7566 -14.4833 107.706 -12.0031 108.209 29.8349 TIMING: 43377500 CPU: 19865.6, 0.00900826/step Wall: 19865.6, 0.00900826/step, 16.5714 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43377500 1845.3209 10295.3372 6854.6237 80.9568 -67878.9486 -588.0231 0.0000 0.0000 21915.5966 -27475.1366 309.7004 -49390.7331 -27300.4514 308.3727 -224.8232 -196.0263 312479.5129 -0.0956 -0.4059 PRESSURE: 43378000 -305.411 -287.354 184.989 -287.354 65.9657 -188.783 184.989 -188.783 67.7362 GPRESSURE: 43378000 -186.496 -203.795 325.59 -27.6077 -14.5558 -385.604 195.544 -218.49 134.064 PRESSAVG: 43378000 -48.313 41.6311 -13.0932 41.6311 59.7266 -14.5374 -13.0932 -14.5374 -24.4455 GPRESSAVG: 43378000 -48.5949 43.2903 -13.027 42.0547 59.6723 -16.1784 -13.7736 -13.1424 -24.9049 TIMING: 43378000 CPU: 19870, 0.00888241/step Wall: 19870, 0.00888241/step, 16.3387 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43378000 1880.5427 10351.4320 6870.3272 75.0645 -67748.3327 -501.1370 0.0000 0.0000 21766.9305 -27305.1728 307.5995 -49072.1033 -27134.5519 309.5367 -57.2363 -22.3293 312409.9939 -4.3440 -4.6092 LDB: ============= START OF LOAD BALANCING ============== 19872.8 LDB: ============== END OF LOAD BALANCING =============== 19872.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19872.8 LDB: ============= START OF LOAD BALANCING ============== 19873.2 LDB: Largest compute 2719 load 0.036453 is 12.1% of average load 0.300749 LDB: Average compute 0.011313 is 3.8% of average load 0.300749 LDB: TIME 19873.2 LOAD: AVG 0.300749 MAX 0.32095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19873.2 LOAD: AVG 0.300749 MAX 0.32095 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19873.2 LOAD: AVG 0.300749 MAX 0.318564 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19873.2 LDB: =============== DONE WITH MIGRATION ================ 19873.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43378500 16.1485 73.3918 52.03 73.3918 -90.4292 -476.122 52.03 -476.122 -125.401 GPRESSURE: 43378500 -52.7578 54.6007 118.365 -38.8723 -68.7867 -545.907 34.9693 -169.385 -11.2194 PRESSAVG: 43378500 7.94426 11.8834 -17.5968 11.8834 -29.8631 0.662254 -17.5968 0.662254 -9.99858 GPRESSAVG: 43378500 5.31276 11.4838 -17.1104 14.4345 -29.6875 2.22985 -16.0852 -1.34066 -8.87242 TIMING: 43378500 CPU: 19874.4, 0.008905/step Wall: 19874.4, 0.008905/step, 16.379 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43378500 1858.9883 10354.3967 6854.6965 78.3391 -67420.6553 -818.7644 0.0000 0.0000 22093.7549 -26999.2443 312.2180 -49092.9992 -26833.3269 309.1638 -66.5606 -44.2546 311924.7150 -10.6391 -11.0824 PRESSURE: 43379000 185.466 -166.568 -135.026 -166.568 234.265 -101.594 -135.026 -101.594 233.89 GPRESSURE: 43379000 322.325 -258.508 -90.3548 -142.311 314.493 21.8499 -156.122 -215.246 95.4729 PRESSAVG: 43379000 -10.464 45.982 -4.38313 45.982 13.2824 -8.9493 -4.38313 -8.9493 -10.3759 GPRESSAVG: 43379000 -8.12097 45.13 -2.05415 44.4593 13.4774 -10.0313 -2.77408 -9.56693 -10.2729 TIMING: 43379000 CPU: 19878.9, 0.00897761/step Wall: 19878.9, 0.00897761/step, 16.5113 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43379000 1839.8841 10439.0548 6841.3396 86.0496 -67513.8158 -584.2339 0.0000 0.0000 22047.3797 -26844.3419 311.5627 -48891.7217 -26663.3414 312.1918 217.8738 244.0969 311101.8841 -2.5192 -1.6388 PRESSURE: 43379500 -283.237 -55.1127 -90.2279 -55.1127 -177.186 84.8329 -90.2279 84.8329 -642.962 GPRESSURE: 43379500 -71.2366 -106.974 -172.595 -154.64 -317.6 111.532 -81.9465 117.234 -555.991 PRESSAVG: 43379500 -16.0377 -9.70527 -40.4602 -9.70527 21.35 11.6546 -40.4602 11.6546 16.57 GPRESSAVG: 43379500 -16.3674 -6.82121 -38.4152 -10.4781 20.4481 12.1017 -39.3197 13.0832 16.7345 TIMING: 43379500 CPU: 19883.4, 0.00892483/step Wall: 19883.4, 0.00892483/step, 16.413 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43379500 1852.3724 10290.4321 6817.6643 93.8093 -67431.6476 -626.0885 0.0000 0.0000 22058.1180 -26945.3400 311.7144 -49003.4580 -26774.9813 311.7609 -367.7949 -314.9425 313361.6944 7.2941 6.9384 LDB: ============= START OF LOAD BALANCING ============== 19887.1 LDB: ============== END OF LOAD BALANCING =============== 19887.1 LDB: =============== DONE WITH MIGRATION ================ 19887.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19887.5 LDB: Largest compute 137 load 0.037453 is 12.4% of average load 0.301915 LDB: Average compute 0.011349 is 3.8% of average load 0.301915 LDB: TIME 19887.5 LOAD: AVG 0.301915 MAX 0.32835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19887.5 LOAD: AVG 0.301915 MAX 0.32835 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19887.5 LOAD: AVG 0.301915 MAX 0.318203 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19887.5 LDB: =============== DONE WITH MIGRATION ================ 19887.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43380000 WRITING COORDINATES TO RESTART FILE AT STEP 43380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43380000 -493.435 -64.0044 235.08 -64.0044 -991.816 230.94 235.08 230.94 -410.025 GPRESSURE: 43380000 -475.135 1.44175 192.102 -58.8008 -923.201 236.409 114.884 284.511 -467.327 PRESSAVG: 43380000 -67.9273 -1.58331 64.4299 -1.58331 49.118 42.2901 64.4299 42.2901 12.2286 GPRESSAVG: 43380000 -68.7881 -3.67418 65.2881 -3.79354 47.3553 42.8517 63.9867 40.8127 12.0634 TIMING: 43380000 CPU: 19888, 0.00916212/step Wall: 19888, 0.00916212/step, 16.8481 hours remaining, 3726.070312 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: 43380000 1881.0280 10280.4997 6809.6380 82.9580 -67204.1995 -933.1457 0.0000 0.0000 22051.5383 -27031.6831 311.6214 -49083.2215 -26857.2015 310.4926 -631.7585 -621.8872 312046.2495 -2.1936 -3.1231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43380000 PRESSURE: 43380500 -47.5663 -110.586 -172.454 -110.586 -485.398 -223.554 -172.454 -223.554 -158.651 GPRESSURE: 43380500 32.3813 76.3745 -108.118 -211.41 -409.287 -76.979 -7.871 34.5956 -257.232 PRESSAVG: 43380500 52.0804 4.00083 23.1896 4.00083 -60.1414 -8.86393 23.1896 -8.86393 3.23857 GPRESSAVG: 43380500 52.054 4.35089 23.3249 3.70892 -59.0088 -8.56375 24.0005 -8.76132 0.906739 TIMING: 43380500 CPU: 19892.5, 0.00895299/step Wall: 19892.5, 0.00895299/step, 16.4623 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43380500 1867.3755 10374.4007 6858.5247 80.6562 -67631.7780 -610.6893 0.0000 0.0000 21873.8570 -27187.6530 309.1105 -49061.5100 -27017.1997 310.7679 -230.5385 -211.3793 312233.4259 -1.6075 -2.0160 PRESSURE: 43381000 209.242 -11.2554 -165.114 -11.2554 -741.984 150.886 -165.114 150.886 -558.622 GPRESSURE: 43381000 283.536 6.9704 -175.338 146.87 -835.129 63.4232 -155.812 280.179 -495.962 PRESSAVG: 43381000 -14.4643 88.0706 -4.7613 88.0706 6.13889 -11.8583 -4.7613 -11.8583 32.8843 GPRESSAVG: 43381000 -16.3758 86.828 -5.08088 90.1302 6.48398 -10.2514 -5.50837 -11.3514 34.8702 TIMING: 43381000 CPU: 19896.9, 0.00897482/step Wall: 19896.9, 0.00897482/step, 16.5012 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43381000 1884.4455 10405.2326 6864.4346 77.9565 -67682.4563 -692.3860 0.0000 0.0000 21961.3510 -27181.4221 310.3469 -49142.7731 -27009.3999 311.0149 -363.7880 -349.1850 311616.2761 8.1863 8.3262 LDB: ============= START OF LOAD BALANCING ============== 19901.6 LDB: ============== END OF LOAD BALANCING =============== 19901.6 LDB: =============== DONE WITH MIGRATION ================ 19901.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19901.9 LDB: Largest compute 2604 load 0.037674 is 12.5% of average load 0.300524 LDB: Average compute 0.011319 is 3.8% of average load 0.300524 LDB: TIME 19901.9 LOAD: AVG 0.300524 MAX 0.324321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19901.9 LOAD: AVG 0.300524 MAX 0.324321 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19901.9 LOAD: AVG 0.300524 MAX 0.31828 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19901.9 LDB: =============== DONE WITH MIGRATION ================ 19901.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43381500 -788.517 -210.703 161.749 -210.703 -42.8787 97.6094 161.749 97.6094 -494.132 GPRESSURE: 43381500 -736.372 -115.87 12.5013 -213.022 -163.012 247.333 76.0118 213.959 -406.799 PRESSAVG: 43381500 12.3893 91.323 56.2977 91.323 4.01357 41.0368 56.2977 41.0368 23.1326 GPRESSAVG: 43381500 13.6561 88.9848 54.2517 91.3252 3.43457 43.0004 55.4663 39.846 23.4656 TIMING: 43381500 CPU: 19901.4, 0.00896796/step Wall: 19901.4, 0.00896796/step, 16.4873 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43381500 1894.4841 10352.8191 6884.7602 87.4754 -67443.7713 -772.2955 0.0000 0.0000 21858.6313 -27137.8966 308.8954 -48996.5279 -26960.7524 310.2347 -441.8428 -435.3943 311005.1777 13.1785 13.5188 PRESSURE: 43382000 -453.86 12.3792 236.183 12.3792 -1094.34 430.391 236.183 430.391 -411.302 GPRESSURE: 43382000 -386.395 -176.809 228.621 132.671 -835.857 256.881 62.1 312.19 -640.155 PRESSAVG: 43382000 -32.1036 14.8738 69.6079 14.8738 47.2379 26.8312 69.6079 26.8312 23.51 GPRESSAVG: 43382000 -33.232 15.7626 70.1127 14.0277 47.8906 25.8221 67.3459 25.539 22.9933 TIMING: 43382000 CPU: 19905.9, 0.00895696/step Wall: 19905.9, 0.00895696/step, 16.4659 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43382000 1880.4896 10285.8900 6854.5214 85.0731 -67332.4777 -901.6347 0.0000 0.0000 21786.9957 -27341.1426 307.8830 -49128.1383 -27171.2567 308.8812 -653.1674 -620.8026 311880.4450 12.8814 12.5506 PRESSURE: 43382500 333.149 92.2482 420.533 92.2482 164.949 -171.75 420.533 -171.75 -351.82 GPRESSURE: 43382500 308.313 231.165 413.506 -103.96 205.116 -288.52 424.896 -113.055 -247.321 PRESSAVG: 43382500 -60.8984 65.6855 -4.01057 65.6855 40.7478 22.1052 -4.01057 22.1052 -32.8571 GPRESSAVG: 43382500 -61.7374 67.2905 -2.93528 68.5628 40.3721 20.818 -2.85068 22.5588 -31.1109 TIMING: 43382500 CPU: 19910.4, 0.00896247/step Wall: 19910.4, 0.00896247/step, 16.4748 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43382500 1877.1883 10407.2135 6833.2457 79.6013 -67752.2220 -480.8854 0.0000 0.0000 21811.4310 -27224.4276 308.2283 -49035.8585 -27061.9311 308.7987 48.7596 88.7029 311231.8037 -17.6693 -17.4921 LDB: ============= START OF LOAD BALANCING ============== 19915.9 LDB: ============== END OF LOAD BALANCING =============== 19915.9 LDB: =============== DONE WITH MIGRATION ================ 19915.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19916.3 LDB: Largest compute 137 load 0.038139 is 12.7% of average load 0.301182 LDB: Average compute 0.011329 is 3.8% of average load 0.301182 LDB: TIME 19916.3 LOAD: AVG 0.301182 MAX 0.324342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19916.3 LOAD: AVG 0.301182 MAX 0.324342 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19916.3 LOAD: AVG 0.301182 MAX 0.319241 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19916.3 LDB: =============== DONE WITH MIGRATION ================ 19916.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43383000 -542.297 25.8528 -259.287 25.8528 271.787 18.4635 -259.287 18.4635 -214.305 GPRESSURE: 43383000 -498.233 185.221 -208.398 36.7419 292.781 46.4821 -255.039 -186.237 -174.555 PRESSAVG: 43383000 -50.6844 20.0595 39.0804 20.0595 35.1701 -19.0231 39.0804 -19.0231 8.21148 GPRESSAVG: 43383000 -51.4448 20.3882 36.5379 18.3442 33.7893 -19.9012 40.1104 -18.4965 8.28568 TIMING: 43383000 CPU: 19914.9, 0.00902242/step Wall: 19914.9, 0.00902242/step, 16.5837 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43383000 1863.9514 10451.6602 6815.0644 83.7315 -67688.9068 -525.0353 0.0000 0.0000 21975.9304 -27023.6041 310.5530 -48999.5345 -26855.1226 310.3821 -161.6050 -126.6688 312355.8960 -2.4343 -3.1233 PRESSURE: 43383500 -112.094 -40.4716 -413.474 -40.4716 -94.9302 -311.403 -413.474 -311.403 -268.331 GPRESSURE: 43383500 -207.494 -25.7184 -331.748 -113.107 -27.6395 -372.485 -400.525 -290.827 -196.82 PRESSAVG: 43383500 -30.7039 -20.1111 -37.3809 -20.1111 52.6006 -64.1107 -37.3809 -64.1107 -10.1615 GPRESSAVG: 43383500 -30.2628 -19.952 -34.927 -19.2989 53.4895 -63.0651 -39.2717 -62.5132 -10.3964 TIMING: 43383500 CPU: 19919.3, 0.00889736/step Wall: 19919.3, 0.00889736/step, 16.3526 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43383500 1874.6472 10502.9255 6865.8908 87.2024 -67593.4859 -539.4023 0.0000 0.0000 21897.2334 -26904.9889 309.4409 -48802.2223 -26738.8879 311.7231 -158.4517 -143.9845 312055.4388 3.9117 4.2768 PRESSURE: 43384000 -296.288 13.4685 -131.314 13.4685 -212.22 117.07 -131.314 117.07 264.709 GPRESSURE: 43384000 -294.909 -81.928 -224.44 42.625 -134.198 138.46 -58.4307 166.652 274.472 PRESSAVG: 43384000 -66.6092 16.7372 -40.6443 16.7372 -5.32533 -59.1431 -40.6443 -59.1431 15.8936 GPRESSAVG: 43384000 -65.2337 19.1525 -41.8733 14.7095 -4.13604 -55.9116 -39.1656 -61.1187 16.0547 TIMING: 43384000 CPU: 19923.8, 0.00892253/step Wall: 19923.8, 0.00892253/step, 16.3976 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43384000 1858.9143 10399.7281 6858.8608 83.8807 -67624.5176 -752.3481 0.0000 0.0000 21850.8871 -27324.5947 308.7859 -49175.4818 -27159.4603 310.0011 -81.2665 -51.5448 311412.9983 -18.6803 -17.7717 PRESSURE: 43384500 418.049 295.252 -200.352 295.252 338.187 -300.068 -200.352 -300.068 933.924 GPRESSURE: 43384500 398.868 62.035 -172.696 209.214 432.671 -120.2 -331.683 -333.278 917.805 PRESSAVG: 43384500 8.27723 -23.1578 -143.837 -23.1578 -26.4788 50.1052 -143.837 50.1052 -1.2021 GPRESSAVG: 43384500 4.46877 -23.0899 -145.851 -21.6253 -24.4257 48.9942 -144.261 48.9692 0.302233 TIMING: 43384500 CPU: 19928.3, 0.00892948/step Wall: 19928.3, 0.00892949/step, 16.4092 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43384500 1854.3784 10433.6044 6843.0269 82.1640 -67894.9732 -371.4067 0.0000 0.0000 21867.7630 -27185.4433 309.0244 -49053.2063 -27013.9871 309.9383 563.3867 583.1148 312449.5309 -6.4679 -6.5516 LDB: ============= START OF LOAD BALANCING ============== 19930.2 LDB: ============== END OF LOAD BALANCING =============== 19930.2 LDB: =============== DONE WITH MIGRATION ================ 19930.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19930.6 LDB: Largest compute 2528 load 0.037975 is 12.7% of average load 0.298937 LDB: Average compute 0.011279 is 3.8% of average load 0.298937 LDB: TIME 19930.6 LOAD: AVG 0.298937 MAX 0.324628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19930.6 LOAD: AVG 0.298937 MAX 0.324628 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19930.6 LOAD: AVG 0.298937 MAX 0.316719 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19930.6 LDB: =============== DONE WITH MIGRATION ================ 19930.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43385000 WRITING COORDINATES TO RESTART FILE AT STEP 43385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43385000 370.54 184.641 -148.891 184.641 593.035 231.069 -148.891 231.069 -540.395 GPRESSURE: 43385000 225.07 -58.248 -186.05 152.048 609.059 108.076 -86.4118 114.276 -326.211 PRESSAVG: 43385000 -59.8952 -19.1052 -96.7551 -19.1052 31.1001 43.4737 -96.7551 43.4737 0.161178 GPRESSAVG: 43385000 -59.9617 -19.1776 -96.9107 -21.6652 31.5804 42.8851 -98.7166 45.831 0.0288038 TIMING: 43385000 CPU: 19932.7, 0.00893143/step Wall: 19932.7, 0.00893143/step, 16.4115 hours remaining, 3726.070312 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: 43385000 1870.9623 10400.2217 6874.6972 72.6175 -68229.2907 -296.2601 0.0000 0.0000 21849.1666 -27457.8855 308.7616 -49307.0521 -27287.5304 310.6842 141.0600 169.3060 311338.5833 -9.5447 -9.4509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43385000 PRESSURE: 43385500 688.107 44.2189 3.56336 44.2189 -203.438 -290.163 3.56336 -290.163 -962.487 GPRESSURE: 43385500 721.66 -29.2995 108.975 152.498 -148.162 -311.303 -30.3726 -149.226 -934.781 PRESSAVG: 43385500 -52.8002 5.97648 16.9343 5.97648 66.3691 -7.8402 16.9343 -7.8402 -18.1952 GPRESSAVG: 43385500 -50.6907 5.49739 18.516 7.11595 66.5506 -7.7302 15.7592 -7.46971 -18.8111 TIMING: 43385500 CPU: 19937.2, 0.00896316/step Wall: 19937.2, 0.00896316/step, 16.4686 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43385500 1892.7206 10312.9488 6909.5816 83.1751 -68049.4635 -527.7288 0.0000 0.0000 21922.7734 -27455.9927 309.8018 -49378.7662 -27284.7188 309.2771 -159.2725 -120.4276 312127.1942 -1.5421 -0.9837 PRESSURE: 43386000 130.296 45.0808 -100.151 45.0808 -129.646 -26.726 -100.151 -26.726 435.833 GPRESSURE: 43386000 93.538 -33.6254 -19.8876 77.0062 -100.843 -105.626 -96.1064 152.326 363.331 PRESSAVG: 43386000 -34.7347 18.5673 -44.8977 18.5673 82.2524 -2.68768 -44.8977 -2.68768 -9.26222 GPRESSAVG: 43386000 -35.3172 18.8741 -46.2226 16.0307 82.4401 -2.82362 -43.4846 -3.20979 -8.87816 TIMING: 43386000 CPU: 19941.7, 0.00897823/step Wall: 19941.7, 0.00897823/step, 16.495 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43386000 1967.1475 10433.2129 6804.0723 77.0744 -67860.8105 -596.2380 0.0000 0.0000 21934.6893 -27240.8522 309.9702 -49175.5414 -27073.1977 310.6338 145.4943 118.6753 310824.2642 12.7518 12.7482 LDB: ============= START OF LOAD BALANCING ============== 19944.5 LDB: ============== END OF LOAD BALANCING =============== 19944.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19944.5 LDB: ============= START OF LOAD BALANCING ============== 19944.9 LDB: Largest compute 1508 load 0.038419 is 12.8% of average load 0.300360 LDB: Average compute 0.011331 is 3.8% of average load 0.300360 LDB: TIME 19944.9 LOAD: AVG 0.30036 MAX 0.325518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19944.9 LOAD: AVG 0.30036 MAX 0.325518 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19944.9 LOAD: AVG 0.30036 MAX 0.317802 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19944.9 LDB: =============== DONE WITH MIGRATION ================ 19944.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43386500 89.3688 -340.612 256.885 -340.612 -5.89223 -416.794 256.885 -416.794 -7.85406 GPRESSURE: 43386500 -13.2295 -321.336 160.276 -356.319 57.9777 -355.895 320.193 -516.293 28.5466 PRESSAVG: 43386500 -55.8217 -1.16774 -16.1798 -1.16774 64.7494 1.22814 -16.1798 1.22814 -21.2683 GPRESSAVG: 43386500 -55.6722 -1.68904 -15.4035 -1.56055 64.5841 -0.185296 -19.2354 1.28418 -20.8098 TIMING: 43386500 CPU: 19946.2, 0.00891787/step Wall: 19946.2, 0.00891787/step, 16.3829 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43386500 1875.3361 10353.2372 6814.6038 75.8059 -67552.6062 -819.5306 0.0000 0.0000 22126.2283 -27126.9256 312.6769 -49253.1539 -26955.6784 310.6638 25.2075 24.4316 310758.2706 -4.1135 -3.9660 PRESSURE: 43387000 27.42 -76.1781 380.834 -76.1781 -70.5996 513.176 380.834 513.176 -477.61 GPRESSURE: 43387000 -75.5186 -206.377 249.838 -25.4985 84.5561 345.385 305.25 589.621 -435.471 PRESSAVG: 43387000 -50.566 45.6051 63.945 45.6051 54.7776 -7.90161 63.945 -7.90161 -17.3174 GPRESSAVG: 43387000 -51.5254 46.4748 64.7523 45.8531 56.6371 -9.13188 66.7317 -8.17833 -17.957 TIMING: 43387000 CPU: 19950.7, 0.00897821/step Wall: 19950.7, 0.00897821/step, 16.4925 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43387000 1902.4297 10394.5731 6839.1254 75.3430 -67828.6346 -652.1410 0.0000 0.0000 22007.0085 -27262.2961 310.9921 -49269.3045 -27091.2829 310.8009 -173.5967 -142.1446 310397.0158 -4.3686 -4.2818 PRESSURE: 43387500 -493.814 -165.558 -57.4459 -165.558 -306.454 270.683 -57.4459 270.683 -480.86 GPRESSURE: 43387500 -469.946 -269.691 32.7978 -125.84 -223.104 418.991 -14.9042 176.391 -545.196 PRESSAVG: 43387500 -17.5852 -45.7113 12.7468 -45.7113 49.7367 -23.1584 12.7468 -23.1584 11.1226 GPRESSAVG: 43387500 -18.4826 -46.9316 13.171 -45.0616 52.4128 -23.0662 11.0102 -23.2392 12.448 TIMING: 43387500 CPU: 19955.1, 0.00897835/step Wall: 19955.1, 0.00897835/step, 16.4915 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43387500 1900.3419 10338.8573 6841.7922 87.0460 -68246.9660 -441.3608 0.0000 0.0000 22130.2510 -27390.0383 312.7338 -49520.2893 -27215.0993 310.7696 -427.0428 -412.7487 310093.4442 14.4247 15.4594 LDB: ============= START OF LOAD BALANCING ============== 19958.9 LDB: ============== END OF LOAD BALANCING =============== 19958.9 LDB: =============== DONE WITH MIGRATION ================ 19958.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19959.3 LDB: Largest compute 1508 load 0.039418 is 13.1% of average load 0.301582 LDB: Average compute 0.011363 is 3.8% of average load 0.301582 LDB: TIME 19959.3 LOAD: AVG 0.301582 MAX 0.334312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19959.3 LOAD: AVG 0.301582 MAX 0.334312 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19959.3 LOAD: AVG 0.301582 MAX 0.31935 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19959.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19959.3 PRESSURE: 43388000 171.431 -54.4033 -131.201 -54.4033 233.971 216.617 -131.201 216.617 -751.151 GPRESSURE: 43388000 12.3097 -20.3373 -1.52894 3.48495 225.834 40.2308 -139.118 48.5761 -481.934 PRESSAVG: 43388000 -35.7835 -3.73849 -6.1853 -3.73849 40.3332 27.7645 -6.1853 27.7645 24.5467 GPRESSAVG: 43388000 -35.021 -1.58977 -6.23696 -5.27958 39.4618 28.8959 -6.19788 26.7645 24.5257 TIMING: 43388000 CPU: 19959.7, 0.0090224/step Wall: 19959.7, 0.0090224/step, 16.5711 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43388000 1864.0575 10434.5262 6879.4447 79.5647 -67967.0839 -509.8041 0.0000 0.0000 22016.4432 -27202.8518 311.1255 -49219.2950 -27034.5298 310.4616 -115.2496 -81.2635 309474.2835 9.6988 9.6555 PRESSURE: 43388500 239.558 166.013 388.869 166.013 -177.159 139.656 388.869 139.656 -89.1864 GPRESSURE: 43388500 240.637 226.119 358.026 171.849 -229.483 -13.0296 558.006 -34.5168 77.497 PRESSAVG: 43388500 -2.55734 -19.6193 -30.2993 -19.6193 -2.44808 10.8285 -30.2993 10.8285 7.04024 GPRESSAVG: 43388500 -3.27879 -18.9144 -30.5402 -17.5379 -1.04529 11.0331 -29.4294 12.4534 6.24551 TIMING: 43388500 CPU: 19964.1, 0.00888737/step Wall: 19964.1, 0.00888737/step, 16.3219 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43388500 1872.0663 10379.3735 6882.2825 87.3319 -67728.3335 -667.5765 0.0000 0.0000 22002.9591 -27171.8967 310.9349 -49174.8558 -27002.9641 310.5747 -8.9292 29.5505 311286.4563 0.6783 0.6405 PRESSURE: 43389000 -163.964 -155.247 -244.508 -155.247 -620.282 307.31 -244.508 307.31 47.2632 GPRESSURE: 43389000 -169.279 -2.10653 -347.087 -13.2809 -487.65 185.055 -55.4319 78.4157 -21.9549 PRESSAVG: 43389000 -65.9151 -0.908605 5.7693 -0.908605 63.0135 17.2641 5.7693 17.2641 24.1388 GPRESSAVG: 43389000 -64.0434 -1.50144 5.06208 -1.77342 60.1292 16.152 5.8243 19.7608 25.0096 TIMING: 43389000 CPU: 19968.6, 0.008936/step Wall: 19968.6, 0.008936/step, 16.41 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43389000 1903.2277 10249.2075 6829.6158 80.2211 -67495.3720 -751.8959 0.0000 0.0000 21945.0658 -27239.9300 310.1168 -49184.9958 -27074.2171 310.4887 -245.6609 -226.2949 311344.0323 7.0791 7.0318 LDB: ============= START OF LOAD BALANCING ============== 19973.2 LDB: ============== END OF LOAD BALANCING =============== 19973.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 19973.2 LDB: ============= START OF LOAD BALANCING ============== 19973.5 LDB: Largest compute 2510 load 0.037847 is 12.5% of average load 0.301827 LDB: Average compute 0.011380 is 3.8% of average load 0.301827 LDB: TIME 19973.5 LOAD: AVG 0.301827 MAX 0.322217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19973.5 LOAD: AVG 0.301827 MAX 0.322217 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19973.5 LOAD: AVG 0.301827 MAX 0.319469 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19973.5 LDB: =============== DONE WITH MIGRATION ================ 19973.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43389500 -93.6344 357.851 -222.475 357.851 121.978 -163.863 -222.475 -163.863 -11.6475 GPRESSURE: 43389500 -114.305 185.955 -341.01 367.668 179.88 -218.048 -220.602 -190.804 12.7796 PRESSAVG: 43389500 -47.7946 13.2775 -15.0187 13.2775 -3.79796 39.7736 -15.0187 39.7736 30.1478 GPRESSAVG: 43389500 -47.8708 12.964 -13.7803 12.2575 -3.19221 37.7042 -16.9537 39.4768 30.9721 TIMING: 43389500 CPU: 19973, 0.00889575/step Wall: 19973, 0.00889575/step, 16.3348 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43389500 1820.4517 10328.2969 6806.5547 81.0388 -67662.2649 -606.2386 0.0000 0.0000 21808.7207 -27423.4408 308.1900 -49232.1615 -27256.5198 309.8718 5.5654 26.1183 310742.8476 -7.1482 -6.6970 PRESSURE: 43390000 380.61 127.781 -190.589 127.781 167.867 -117.478 -190.589 -117.478 600.624 GPRESSURE: 43390000 303.399 80.651 -223.007 100.175 315.338 -158.267 -382.188 -205.646 606.317 PRESSAVG: 43390000 -87.2593 11.756 12.5836 11.756 64.6827 -30.5782 12.5836 -30.5782 -11.6431 GPRESSAVG: 43390000 -89.0176 10.688 11.231 14.4693 64.1158 -29.8215 14.1662 -31.965 -13.3881 TIMING: 43390000 CPU: 19977.4, 0.00884766/step Wall: 19977.4, 0.00884766/step, 16.2453 hours remaining, 3726.070312 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: 43390000 1860.8032 10286.5890 6849.7040 80.9456 -67769.3531 -521.4023 0.0000 0.0000 21889.5489 -27323.1646 309.3323 -49212.7135 -27155.3189 308.5588 383.0339 408.3516 311410.1253 -11.4065 -12.7633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43390000 WRITING COORDINATES TO DCD FILE AT STEP 43390000 WRITING COORDINATES TO RESTART FILE AT STEP 43390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43390500 8.8441 -217.753 -459.326 -217.753 619.606 88.4667 -459.326 88.4667 405.933 GPRESSURE: 43390500 -72.1304 -116.879 -316.218 -164.161 678.555 11.6763 -407.548 -29.4994 481.107 PRESSAVG: 43390500 -55.6219 15.0411 61.0098 15.0411 57.9006 12.1268 61.0098 12.1268 25.3102 GPRESSAVG: 43390500 -55.5428 15.2811 62.291 15.4439 57.1521 12.0642 62.6293 11.7515 25.2409 TIMING: 43390500 CPU: 19981.9, 0.00889526/step Wall: 19981.9, 0.00889526/step, 16.3315 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43390500 1871.6773 10374.7509 6887.2761 70.4400 -67996.1074 -442.0328 0.0000 0.0000 21916.7308 -27317.2651 309.7164 -49233.9959 -27149.4172 309.7144 344.7942 362.5104 310827.3737 9.1963 8.9501 LDB: ============= START OF LOAD BALANCING ============== 19987.4 LDB: ============== END OF LOAD BALANCING =============== 19987.4 LDB: =============== DONE WITH MIGRATION ================ 19987.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 19987.8 LDB: Largest compute 137 load 0.038737 is 12.9% of average load 0.301015 LDB: Average compute 0.011362 is 3.8% of average load 0.301015 LDB: TIME 19987.8 LOAD: AVG 0.301015 MAX 0.332508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 19987.8 LOAD: AVG 0.301015 MAX 0.332508 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 19987.8 LOAD: AVG 0.301015 MAX 0.318916 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 19987.8 LDB: =============== DONE WITH MIGRATION ================ 19987.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43391000 449.764 144.169 -156.535 144.169 191.296 60.2659 -156.535 60.2659 104.386 GPRESSURE: 43391000 346.766 -66.0259 -0.349625 411.052 275.766 46.6595 -92.0447 55.084 173.945 PRESSAVG: 43391000 -108.887 29.97 -27.9153 29.97 116.662 94.5413 -27.9153 94.5413 -18.6679 GPRESSAVG: 43391000 -110.963 28.7091 -26.9473 29.2443 117.997 94.9001 -27.5261 95.4958 -17.1736 TIMING: 43391000 CPU: 19986.4, 0.00896225/step Wall: 19986.4, 0.00896225/step, 16.4532 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43391000 1843.3918 10250.7006 6826.5870 95.1217 -67860.6748 -566.3970 0.0000 0.0000 21932.6723 -27478.5983 309.9417 -49411.2706 -27312.2244 309.2954 248.4821 265.4925 310280.6051 -3.6310 -3.3799 PRESSURE: 43391500 -217.462 -137.579 -117.264 -137.579 561.48 -100.768 -117.264 -100.768 0.973649 GPRESSURE: 43391500 15.7367 139.238 -171.687 -302.657 416.781 -205.596 -68.1716 -163.898 48.2224 PRESSAVG: 43391500 -14.1904 36.4664 24.2704 36.4664 74.7568 28.2229 24.2704 28.2229 13.1533 GPRESSAVG: 43391500 -13.1774 37.6429 22.5111 36.3211 75.5728 27.2988 23.1248 25.0997 12.623 TIMING: 43391500 CPU: 19990.8, 0.00894839/step Wall: 19990.8, 0.00894839/step, 16.4265 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43391500 1880.3066 10312.2450 6898.6212 77.2380 -67573.9624 -644.6991 0.0000 0.0000 21643.0548 -27407.1960 305.8489 -49050.2508 -27245.6627 309.7359 114.9972 160.2466 310743.0491 24.5732 25.0061 PRESSURE: 43392000 130.725 340.234 -62.3681 340.234 763.839 338.206 -62.3681 338.206 -238.2 GPRESSURE: 43392000 332.336 456.54 -149.493 197.586 561.085 346.096 -57.8117 177.393 -223.565 PRESSAVG: 43392000 -18.6048 -27.766 -11.0494 -27.766 48.6863 91.5715 -11.0494 91.5715 12.6414 GPRESSAVG: 43392000 -18.365 -28.5627 -12.2619 -26.6962 46.1927 94.8977 -11.5995 91.3836 11.3557 TIMING: 43392000 CPU: 19995.3, 0.00885809/step Wall: 19995.3, 0.00885809/step, 16.2595 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43392000 1881.4064 10391.0741 6852.5367 81.4409 -67658.3636 -569.5799 0.0000 0.0000 22031.1427 -26990.3428 311.3332 -49021.4855 -26830.2128 310.7401 218.7883 223.2852 311076.9436 14.2410 13.0611 PRESSURE: 43392500 20.4349 184.61 10.3887 184.61 -107.803 40.3181 10.3887 40.3181 -102.182 GPRESSURE: 43392500 85.5 383.069 80.1139 213.094 -84.5424 1.90876 -77.9571 -89.2277 -131.344 PRESSAVG: 43392500 -87.7064 -8.5947 -25.9358 -8.5947 24.4003 -25.0396 -25.9358 -25.0396 10.3501 GPRESSAVG: 43392500 -87.7654 -9.22097 -24.8832 -11.0342 24.435 -26.2298 -27.2636 -26.4439 10.3311 TIMING: 43392500 CPU: 19999.7, 0.00891486/step Wall: 19999.7, 0.00891486/step, 16.3625 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43392500 1860.2076 10298.9571 6838.6122 86.6638 -67630.3274 -739.3543 0.0000 0.0000 21665.7099 -27619.5312 306.1691 -49285.2410 -27451.9879 309.9831 -63.1833 -43.4623 310391.9735 -17.6520 -17.6665 LDB: ============= START OF LOAD BALANCING ============== 20001.7 LDB: ============== END OF LOAD BALANCING =============== 20001.7 LDB: =============== DONE WITH MIGRATION ================ 20001.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20002 LDB: Largest compute 2511 load 0.039228 is 13.1% of average load 0.300438 LDB: Average compute 0.011354 is 3.8% of average load 0.300438 LDB: TIME 20002 LOAD: AVG 0.300438 MAX 0.326523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20002 LOAD: AVG 0.300438 MAX 0.326523 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20002 LOAD: AVG 0.300438 MAX 0.318169 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20002 LDB: =============== DONE WITH MIGRATION ================ 20002 Info: useSync: 1 useProxySync: 0 PRESSURE: 43393000 722.969 22.0963 112.312 22.0963 -176.892 -60.8903 112.312 -60.8903 343.69 GPRESSURE: 43393000 587.072 78.234 221.241 -56.5345 -101.172 -160.597 134.587 -59.5633 453.252 PRESSAVG: 43393000 -43.6998 56.1891 23.3303 56.1891 29.9218 -53.2472 23.3303 -53.2472 0.821108 GPRESSAVG: 43393000 -44.5003 56.0691 21.6609 56.7332 32.1144 -51.8921 23.3657 -53.6894 1.20907 TIMING: 43393000 CPU: 20004.2, 0.00895268/step Wall: 20004.2, 0.00895268/step, 16.4307 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43393000 1839.2080 10244.5930 6790.5816 72.5841 -67958.5751 -492.9410 0.0000 0.0000 21951.6951 -27552.8545 310.2105 -49504.5496 -27380.2175 308.6105 296.5891 313.0508 310029.7041 -4.3190 -3.7256 PRESSURE: 43393500 19.5417 58.1532 -97.961 58.1532 -179.259 133.942 -97.961 133.942 -480.71 GPRESSURE: 43393500 -85.7457 72.2606 -216.603 59.9189 -179.438 167.459 -182.881 260.462 -323.919 PRESSAVG: 43393500 -68.7128 46.5125 -12.5878 46.5125 70.0478 0.59719 -12.5878 0.59719 -7.53589 GPRESSAVG: 43393500 -68.9394 46.3626 -12.9968 45.9126 69.3108 0.647248 -12.1093 -0.77472 -7.96121 TIMING: 43393500 CPU: 20008.7, 0.00889643/step Wall: 20008.7, 0.00889643/step, 16.3262 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43393500 1832.8822 10350.0562 6839.1043 86.1918 -67752.8291 -700.9799 0.0000 0.0000 21838.5154 -27507.0591 308.6111 -49345.5746 -27335.3300 309.2299 -213.4760 -196.3676 310146.9973 -2.0670 -2.5299 PRESSURE: 43394000 248.284 -45.5611 60.7687 -45.5611 11.5394 292.854 60.7687 292.854 549.947 GPRESSURE: 43394000 273.635 -148.246 91.7787 -58.47 151.653 163.937 125.195 425.996 442.421 PRESSAVG: 43394000 21.9364 60.7093 -32.7825 60.7093 -33.4849 -5.20354 -32.7825 -5.20354 -14.6991 GPRESSAVG: 43394000 22.4385 60.2059 -31.7203 60.0864 -34.3469 -4.84008 -33.5242 -4.03338 -17.0094 TIMING: 43394000 CPU: 20013.1, 0.00892437/step Wall: 20013.1, 0.00892437/step, 16.3762 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43394000 1873.8651 10432.4321 6890.6387 87.3129 -67628.7243 -794.7013 0.0000 0.0000 22100.5687 -27038.6082 312.3143 -49139.1769 -26859.3148 310.1197 269.9233 289.2361 311371.5433 -8.7492 -9.6393 LDB: ============= START OF LOAD BALANCING ============== 20016 LDB: ============== END OF LOAD BALANCING =============== 20016 LDB: =============== DONE WITH MIGRATION ================ 20016 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20016.3 LDB: Largest compute 137 load 0.037889 is 12.6% of average load 0.300704 LDB: Average compute 0.011347 is 3.8% of average load 0.300704 LDB: TIME 20016.3 LOAD: AVG 0.300704 MAX 0.322927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20016.3 LOAD: AVG 0.300704 MAX 0.322927 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20016.3 LOAD: AVG 0.300704 MAX 0.318273 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20016.3 LDB: =============== DONE WITH MIGRATION ================ 20016.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43394500 -146.918 -86.4012 595.452 -86.4012 401.406 -371.354 595.452 -371.354 -31.029 GPRESSURE: 43394500 -25.9826 -88.9677 329.361 -92.9675 184.678 -317.211 433.132 -168.139 53.6658 PRESSAVG: 43394500 17.3761 42.0842 -53.6424 42.0842 -46.9769 8.59023 -53.6424 8.59023 -8.66076 GPRESSAVG: 43394500 18.279 40.6825 -53.5461 42.7873 -48.1523 7.75716 -55.1521 8.72301 -8.8677 TIMING: 43394500 CPU: 20017.6, 0.00895769/step Wall: 20017.6, 0.00895769/step, 16.4361 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43394500 1952.9774 10411.7144 6889.6493 90.6942 -67937.4716 -499.5443 0.0000 0.0000 22099.9557 -26992.0249 312.3056 -49091.9806 -26820.9924 311.8078 74.4863 70.7869 310889.6916 -12.7539 -12.9137 PRESSURE: 43395000 -93.5254 -323.482 -304.544 -323.482 297.79 -55.883 -304.544 -55.883 -669.053 GPRESSURE: 43395000 -184.39 -222.221 -203.608 -163.051 240.793 15.9315 -259.84 -23.5108 -463.632 PRESSAVG: 43395000 -33.9287 -18.0095 27.5277 -18.0095 12.645 4.07364 27.5277 4.07364 14.3152 GPRESSAVG: 43395000 -32.844 -19.8979 26.6613 -19.1802 10.6255 3.50577 28.544 2.19391 15.3486 TIMING: 43395000 CPU: 20022.1, 0.00894702/step Wall: 20022.1, 0.00894702/step, 16.4153 hours remaining, 3726.070312 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: 43395000 1942.8027 10384.2018 6874.0955 91.2711 -68054.1918 -597.7194 0.0000 0.0000 22172.7387 -27186.8014 313.3342 -49359.5401 -27020.4929 312.5195 -154.9295 -135.7432 310836.8608 -2.3228 -2.2900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43395000 WRITING COORDINATES TO DCD FILE AT STEP 43395000 WRITING COORDINATES TO RESTART FILE AT STEP 43395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43395500 -354.824 240.875 9.39015 240.875 -308.605 149.778 9.39015 149.778 -128.825 GPRESSURE: 43395500 -300.485 301.002 35.138 386.806 -212.606 315.237 -38.4905 98.884 -236.435 PRESSAVG: 43395500 -44.0356 -3.75601 16.434 -3.75601 19.3249 3.35397 16.434 3.35397 20.265 GPRESSAVG: 43395500 -44.5256 -2.53471 16.6973 -5.69758 21.0629 3.83912 17.2658 3.89247 20.2609 TIMING: 43395500 CPU: 20026.5, 0.00893265/step Wall: 20026.5, 0.00893265/step, 16.3877 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43395500 1816.2185 10399.7842 6882.0811 76.7941 -67775.4809 -703.6812 0.0000 0.0000 22037.0504 -27267.2339 311.4167 -49304.2842 -27089.5372 311.6812 -264.0846 -249.8422 311031.3468 -1.4819 -1.0673 LDB: ============= START OF LOAD BALANCING ============== 20030.3 LDB: ============== END OF LOAD BALANCING =============== 20030.3 LDB: =============== DONE WITH MIGRATION ================ 20030.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20030.6 LDB: Largest compute 100 load 0.039810 is 13.2% of average load 0.301823 LDB: Average compute 0.011368 is 3.8% of average load 0.301823 LDB: TIME 20030.6 LOAD: AVG 0.301823 MAX 0.322858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20030.6 LOAD: AVG 0.301823 MAX 0.322858 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20030.6 LOAD: AVG 0.301823 MAX 0.319759 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20030.6 LDB: =============== DONE WITH MIGRATION ================ 20030.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43396000 271.881 209.02 233.277 209.02 449.936 -179.325 233.277 -179.325 -410.156 GPRESSURE: 43396000 272.377 163.658 -24.7119 10.7473 417.561 -206.789 111.844 -218.099 -285.996 PRESSAVG: 43396000 -68.5335 41.5155 37.1042 41.5155 74.555 25.9739 37.1042 25.9739 5.92509 GPRESSAVG: 43396000 -67.2133 42.8626 36.0605 44.9661 74.1871 25.8795 35.5829 26.3904 7.34829 TIMING: 43396000 CPU: 20031, 0.00895585/step Wall: 20031, 0.00895585/step, 16.429 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43396000 1870.4645 10362.1428 6902.1551 90.3215 -67724.7431 -514.6281 0.0000 0.0000 22039.2745 -26975.0129 311.4481 -49014.2874 -26809.9491 311.6998 103.8868 134.6472 310595.9499 3.9822 4.7740 PRESSURE: 43396500 -455.437 274.5 530.316 274.5 -145.347 -159.952 530.316 -159.952 -222.646 GPRESSURE: 43396500 -465.376 178.687 497.029 248.049 -113.336 -1.36177 568.512 -256.292 -250.238 PRESSAVG: 43396500 -17.8929 69.2104 56.5766 69.2104 -15.1507 -5.90809 56.5766 -5.90809 -7.51707 GPRESSAVG: 43396500 -16.4131 71.2881 56.2558 70.1364 -14.6312 -4.43219 59.9893 -7.6096 -8.41583 TIMING: 43396500 CPU: 20035.5, 0.00887928/step Wall: 20035.5, 0.00887928/step, 16.2873 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43396500 1833.8078 10343.4169 6874.0214 75.5057 -67722.4098 -541.8660 0.0000 0.0000 21797.2367 -27340.2873 308.0278 -49137.5240 -27174.5471 311.2415 -274.4767 -276.3167 311699.8801 -13.5202 -13.1534 PRESSURE: 43397000 -35.2641 -131.227 -405.608 -131.227 -147.731 118.18 -405.608 118.18 -309.477 GPRESSURE: 43397000 5.2561 9.20102 -425.09 87.4983 -190.488 112.838 -396.926 198.838 -210.066 PRESSAVG: 43397000 -32.9277 56.4488 -29.5318 56.4488 62.2639 32.6749 -29.5318 32.6749 14.1625 GPRESSAVG: 43397000 -30.9241 54.5233 -31.3746 56.4121 61.965 30.0455 -33.4457 34.5073 14.2116 TIMING: 43397000 CPU: 20039.9, 0.00889804/step Wall: 20039.9, 0.00889804/step, 16.3205 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43397000 1879.4336 10355.7494 6824.4259 88.4207 -67715.2379 -827.6930 0.0000 0.0000 21798.4310 -27596.4702 308.0446 -49394.9012 -27427.1604 309.2588 -164.1573 -131.7659 311175.6563 14.4996 15.0842 LDB: ============= START OF LOAD BALANCING ============== 20044.5 LDB: ============== END OF LOAD BALANCING =============== 20044.5 LDB: =============== DONE WITH MIGRATION ================ 20044.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20044.9 LDB: Largest compute 100 load 0.036275 is 12.0% of average load 0.301617 LDB: Average compute 0.011355 is 3.8% of average load 0.301617 LDB: TIME 20044.9 LOAD: AVG 0.301617 MAX 0.322199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20044.9 LOAD: AVG 0.301617 MAX 0.322199 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20044.9 LOAD: AVG 0.301617 MAX 0.319564 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20044.9 LDB: =============== DONE WITH MIGRATION ================ 20044.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43397500 -56.7599 6.92095 246.912 6.92095 482.653 -120.161 246.912 -120.161 458.962 GPRESSURE: 43397500 166.614 27.6515 147.551 194.208 388.433 -65.5919 220.193 -167.92 385.628 PRESSAVG: 43397500 13.8581 -9.5779 -42.0765 -9.5779 81.1466 -32.4923 -42.0765 -32.4923 20.45 GPRESSAVG: 43397500 14.4898 -10.4657 -41.6331 -6.77481 81.74 -33.4812 -44.9282 -33.2269 20.1331 TIMING: 43397500 CPU: 20044.4, 0.00894549/step Wall: 20044.4, 0.00894548/step, 16.4063 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43397500 1838.5073 10346.8043 6844.9971 86.0185 -67982.4198 -611.4145 0.0000 0.0000 21967.7873 -27509.7198 310.4379 -49477.5071 -27340.5424 309.3555 294.9517 313.5584 309969.1412 38.4849 38.7877 PRESSURE: 43398000 -533.815 37.908 -163.247 37.908 -218.479 -455.318 -163.247 -455.318 -223.75 GPRESSURE: 43398000 -404.394 -36.5693 -64.4659 75.9978 -140.101 -236.571 -258.848 -526.347 -316.454 PRESSAVG: 43398000 26.4324 16.2082 12.8479 16.2082 10.5578 -79.4895 12.8479 -79.4895 -10.6764 GPRESSAVG: 43398000 26.6158 15.2793 10.3766 15.4711 12.8438 -78.5327 13.5258 -78.9893 -10.991 TIMING: 43398000 CPU: 20048.9, 0.00900156/step Wall: 20048.9, 0.00900156/step, 16.5079 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43398000 1891.8545 10247.8002 6788.0032 84.0899 -67943.6652 -630.6149 0.0000 0.0000 21945.3887 -27617.1436 310.1214 -49562.5323 -27434.6949 309.7360 -325.3478 -286.9831 310693.4928 8.7712 9.4895 PRESSURE: 43398500 -386.152 -15.4561 139.971 -15.4561 -934.957 -214.661 139.971 -214.661 -179.93 GPRESSURE: 43398500 -496.642 -129.494 172.008 160.256 -936.401 -76.4309 130.19 16.671 -85.1644 PRESSAVG: 43398500 17.4363 24.7891 80.3571 24.7891 -42.8477 -7.03741 80.3571 -7.03741 -7.53914 GPRESSAVG: 43398500 18.1617 22.0524 81.864 26.6115 -43.4042 -8.12113 77.5801 -8.48332 -7.11552 TIMING: 43398500 CPU: 20053.4, 0.00903822/step Wall: 20053.4, 0.00903822/step, 16.5738 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43398500 1913.6836 10353.0815 6875.5275 93.7358 -68158.4852 -541.9055 0.0000 0.0000 21848.9566 -27615.4058 308.7586 -49464.3624 -27438.0680 309.0657 -500.3459 -506.0692 310766.7613 -10.9835 -10.7860 LDB: ============= START OF LOAD BALANCING ============== 20058.9 LDB: ============== END OF LOAD BALANCING =============== 20058.9 LDB: =============== DONE WITH MIGRATION ================ 20058.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20059.3 LDB: Largest compute 280 load 0.036698 is 12.2% of average load 0.300877 LDB: Average compute 0.011373 is 3.8% of average load 0.300877 LDB: TIME 20059.3 LOAD: AVG 0.300877 MAX 0.325702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20059.3 LOAD: AVG 0.300877 MAX 0.325702 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20059.3 LOAD: AVG 0.300877 MAX 0.318763 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20059.3 LDB: =============== DONE WITH MIGRATION ================ 20059.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43399000 -457.607 -426.386 -138.617 -426.386 13.7697 -463.087 -138.617 -463.087 -472.8 GPRESSURE: 43399000 -255.352 -437.249 -122.644 -211.545 -131.752 -513.597 -88.8409 -414.838 -491.025 PRESSAVG: 43399000 43.6116 50.3504 12.6703 50.3504 -81.4374 -44.2079 12.6703 -44.2079 6.94694 GPRESSAVG: 43399000 42.7761 49.9694 12.8677 49.2322 -81.4294 -44.1141 14.7372 -43.1794 8.0672 TIMING: 43399000 CPU: 20057.9, 0.00899735/step Wall: 20057.9, 0.00899735/step, 16.4976 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43399000 1884.5125 10401.6663 6808.9908 77.6808 -67816.7352 -671.3525 0.0000 0.0000 22029.4242 -27285.8130 311.3089 -49315.2372 -27113.2777 309.5059 -305.5460 -292.7100 311455.7346 -10.2930 -10.1954 PRESSURE: 43399500 147.055 162.93 192.217 162.93 102.454 -388.727 192.217 -388.727 345.259 GPRESSURE: 43399500 269.008 181.799 272.203 227.285 144.45 -473.924 167.284 -353.807 234.665 PRESSAVG: 43399500 36.6135 31.7737 -8.78979 31.7737 -27.5384 2.46613 -8.78979 2.46613 -16.0569 GPRESSAVG: 43399500 38.0223 33.6756 -7.11017 30.2817 -26.2464 3.2752 -9.05776 2.57839 -15.7515 TIMING: 43399500 CPU: 20062.4, 0.00892766/step Wall: 20062.4, 0.00892767/step, 16.3686 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43399500 1910.0555 10306.4642 6876.5915 87.4578 -67685.6818 -527.6789 0.0000 0.0000 21912.2094 -27120.5823 309.6525 -49032.7917 -26950.8127 310.9476 198.2561 216.0412 311221.8237 -2.3273 -1.3252 PRESSURE: 43400000 -70.1376 303.756 -12.5765 303.756 -133.893 231.23 -12.5765 231.23 162.869 GPRESSURE: 43400000 -98.6841 272.985 -100.718 220.519 -133.91 304.648 244.654 48.2752 177.141 PRESSAVG: 43400000 -15.1362 25.6201 -21.197 25.6201 -30.4008 -2.20902 -21.197 -2.20902 -10.9079 GPRESSAVG: 43400000 -13.6643 25.6055 -20.9022 24.2579 -28.6648 -1.70935 -20.575 -2.61445 -8.65609 TIMING: 43400000 CPU: 20066.9, 0.00899737/step Wall: 20066.9, 0.00899737/step, 16.4952 hours remaining, 3726.070312 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: 43400000 1852.5206 10393.4938 6865.2668 82.5368 -67712.8492 -685.8345 0.0000 0.0000 21958.9654 -27245.9003 310.3132 -49204.8657 -27074.1081 310.9927 -13.7203 -18.4846 310429.1283 -18.8150 -16.9951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43400000 WRITING COORDINATES TO DCD FILE AT STEP 43400000 WRITING COORDINATES TO RESTART FILE AT STEP 43400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43400500 -28.9463 -84.081 151.872 -84.081 -300.159 148.765 151.872 148.765 -320.225 GPRESSURE: 43400500 -42.9537 -129.591 203.874 191.49 -280.439 22.1268 126.834 140.125 -309.309 PRESSAVG: 43400500 19.7534 63.5903 20.3026 63.5903 -25.2077 18.1571 20.3026 18.1571 10.5688 GPRESSAVG: 43400500 20.6406 64.4341 22.2145 64.592 -26.2199 17.9884 19.97 20.174 10.1273 TIMING: 43400500 CPU: 20071.3, 0.00891777/step Wall: 20071.3, 0.00891777/step, 16.348 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43400500 1898.7770 10252.5975 6861.0685 81.6121 -67724.9899 -660.5354 0.0000 0.0000 21869.4369 -27422.0334 309.0481 -49291.4703 -27250.0803 309.8006 -216.4436 -210.9008 311186.8794 1.7048 1.5160 LDB: ============= START OF LOAD BALANCING ============== 20073.3 LDB: ============== END OF LOAD BALANCING =============== 20073.3 LDB: =============== DONE WITH MIGRATION ================ 20073.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20073.6 LDB: Largest compute 2564 load 0.037896 is 12.6% of average load 0.300839 LDB: Average compute 0.011317 is 3.8% of average load 0.300839 LDB: TIME 20073.6 LOAD: AVG 0.300839 MAX 0.326611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20073.6 LOAD: AVG 0.300839 MAX 0.326611 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20073.6 LOAD: AVG 0.300839 MAX 0.318784 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20073.6 LDB: =============== DONE WITH MIGRATION ================ 20073.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43401000 -106.107 -55.2798 83.001 -55.2798 -86.0013 74.5449 83.001 74.5449 557.416 GPRESSURE: 43401000 -11.3591 -155.673 100.112 19.0585 -9.47757 11.7976 -69.2861 81.7487 463.139 PRESSAVG: 43401000 6.50898 12.1555 -5.53434 12.1555 6.79432 -39.4515 -5.53434 -39.4515 -13.057 GPRESSAVG: 43401000 8.22498 14.2098 -5.73089 10.6114 6.13476 -38.9091 -6.72553 -37.4855 -12.8927 TIMING: 43401000 CPU: 20075.8, 0.00888928/step Wall: 20075.8, 0.00888928/step, 16.2946 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43401000 1845.1433 10319.5775 6817.4482 81.6709 -67847.1417 -552.5551 0.0000 0.0000 22014.6156 -27321.2413 311.0996 -49335.8569 -27146.8743 308.9268 121.7693 147.4339 310765.3189 0.0821 0.4890 PRESSURE: 43401500 3.9939 123.079 -8.69192 123.079 477.516 -103.215 -8.69192 -103.215 -60.6586 GPRESSURE: 43401500 95.1913 246.121 23.4897 152.068 369.059 -109.154 -124.344 153.911 -19.7576 PRESSAVG: 43401500 -23.2741 16.4162 -5.3626 16.4162 6.08882 -46.0411 -5.3626 -46.0411 19.3865 GPRESSAVG: 43401500 -25.3489 15.6847 -5.72045 14.3922 6.65357 -46.4099 -5.01018 -47.132 19.3313 TIMING: 43401500 CPU: 20080.2, 0.0089075/step Wall: 20080.2, 0.0089075/step, 16.3267 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43401500 1859.3865 10389.8038 6818.5618 80.3419 -68063.3237 -679.2484 0.0000 0.0000 21909.9937 -27684.4844 309.6212 -49594.4781 -27508.4767 309.4429 140.2837 148.1641 309871.4400 0.7337 0.2120 PRESSURE: 43402000 558.95 -204.077 -65.6739 -204.077 445.173 -44.5496 -65.6739 -44.5496 530.289 GPRESSURE: 43402000 686.402 -107.927 -246.734 -264.708 415.802 2.69577 -19.7734 -57.8093 455.045 PRESSAVG: 43402000 114.476 -8.45932 41.5142 -8.45932 -44.0748 -31.3715 41.5142 -31.3715 7.68904 GPRESSAVG: 43402000 115.768 -7.59542 40.4689 -10.4305 -43.6148 -31.5854 42.3002 -28.7572 4.66156 TIMING: 43402000 CPU: 20084.7, 0.00894648/step Wall: 20084.7, 0.00894648/step, 16.3969 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43402000 1867.3065 10393.6022 6864.2570 79.5668 -67988.9137 -521.4852 0.0000 0.0000 22070.9485 -27234.7179 311.8957 -49305.6664 -27062.8967 309.5421 511.4705 519.0830 310436.7984 26.0301 25.6048 LDB: ============= START OF LOAD BALANCING ============== 20087.5 LDB: ============== END OF LOAD BALANCING =============== 20087.5 LDB: =============== DONE WITH MIGRATION ================ 20087.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20087.9 LDB: Largest compute 98 load 0.039133 is 12.9% of average load 0.302266 LDB: Average compute 0.011383 is 3.8% of average load 0.302266 LDB: TIME 20087.9 LOAD: AVG 0.302266 MAX 0.323696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20087.9 LOAD: AVG 0.302266 MAX 0.323696 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20087.9 LOAD: AVG 0.302266 MAX 0.320139 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20087.9 LDB: =============== DONE WITH MIGRATION ================ 20087.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43402500 -146.198 45.9341 7.81851 45.9341 -367.356 -62.2147 7.81851 -62.2147 -404.76 GPRESSURE: 43402500 -166.583 97.9847 -3.13972 -137.922 -441.865 -73.5356 45.8718 -37.7627 -313.262 PRESSAVG: 43402500 65.6294 -82.0695 30.1518 -82.0695 -19.2804 -11.326 30.1518 -11.326 6.87967 GPRESSAVG: 43402500 68.7295 -83.3928 30.5854 -80.6944 -19.9223 -9.86283 31.0319 -11.4487 7.15087 TIMING: 43402500 CPU: 20089.1, 0.00890902/step Wall: 20089.1, 0.00890902/step, 16.327 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43402500 1914.4257 10361.1443 6829.9462 98.7462 -67930.1193 -527.0526 0.0000 0.0000 21911.6120 -27341.2976 309.6441 -49252.9096 -27162.7165 310.5268 -306.1044 -307.2365 310479.4116 17.7429 18.6527 PRESSURE: 43403000 747.223 197.337 -23.3564 197.337 -196.088 212.056 -23.3564 212.056 -151.925 GPRESSURE: 43403000 759.862 145.12 -35.4663 323.289 -250.779 157.835 57.1512 226.196 -72.3861 PRESSAVG: 43403000 69.3445 -79.9914 -10.3358 -79.9914 -5.20391 48.6686 -10.3358 48.6686 2.29713 GPRESSAVG: 43403000 70.9917 -77.9844 -11.5648 -80.4016 -4.9695 47.0745 -8.30445 45.9644 4.39463 TIMING: 43403000 CPU: 20093.6, 0.00893117/step Wall: 20093.6, 0.00893117/step, 16.3664 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43403000 1820.6124 10385.1634 6837.4939 85.5742 -67731.5459 -692.2975 0.0000 0.0000 21992.4229 -27302.5766 310.7860 -49294.9995 -27125.7056 310.6080 133.0698 145.5655 309541.4974 22.1459 23.4723 PRESSURE: 43403500 -701.821 -43.9961 -171.27 -43.9961 -714.822 16.9908 -171.27 16.9908 88.8095 GPRESSURE: 43403500 -592.489 -204.071 7.29495 -70.5722 -716.381 -23.3384 -303.48 -43.51 89.6332 PRESSAVG: 43403500 68.3198 -150.838 52.7868 -150.838 -94.5082 21.0948 52.7868 21.0948 12.4686 GPRESSAVG: 43403500 69.2923 -149.649 54.371 -151.439 -98.2152 20.78 51.707 22.0695 12.6298 TIMING: 43403500 CPU: 20098.1, 0.00899511/step Wall: 20098.1, 0.00899511/step, 16.4823 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43403500 1872.3902 10314.6497 6906.8842 81.4525 -67573.0442 -815.0611 0.0000 0.0000 21997.6675 -27215.0611 310.8601 -49212.7286 -27050.1712 311.2290 -442.6115 -406.4123 310821.6120 -4.5733 -5.4310 LDB: ============= START OF LOAD BALANCING ============== 20101.8 LDB: ============== END OF LOAD BALANCING =============== 20101.8 LDB: =============== DONE WITH MIGRATION ================ 20101.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20102.2 LDB: Largest compute 2528 load 0.039142 is 13.0% of average load 0.301712 LDB: Average compute 0.011416 is 3.8% of average load 0.301712 LDB: TIME 20102.2 LOAD: AVG 0.301712 MAX 0.32709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20102.2 LOAD: AVG 0.301712 MAX 0.32709 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20102.2 LOAD: AVG 0.301712 MAX 0.319115 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20102.2 LDB: =============== DONE WITH MIGRATION ================ 20102.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43404000 -305.401 -207.108 9.02674 -207.108 -210.538 -200.945 9.02674 -200.945 -275.484 GPRESSURE: 43404000 -128.542 -208.813 27.8337 -174.672 -380.398 -215.039 -25.6304 190.119 -195.92 PRESSAVG: 43404000 39.9792 -108.062 14.7109 -108.062 13.1129 43.4334 14.7109 43.4334 3.91806 GPRESSAVG: 43404000 38.8722 -107.656 14.731 -107.836 14.324 39.4791 12.6547 42.8743 2.00221 TIMING: 43404000 CPU: 20102.6, 0.00894268/step Wall: 20102.6, 0.00894268/step, 16.385 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43404000 1822.3131 10459.4311 6849.7808 89.5727 -67928.0544 -523.5344 0.0000 0.0000 21901.7457 -27328.7454 309.5046 -49230.4911 -27153.2273 310.5933 -263.8077 -234.9530 311054.2502 19.0034 18.3995 PRESSURE: 43404500 478.703 -683.807 228.376 -683.807 -26.3862 -28.5862 228.376 -28.5862 288.457 GPRESSURE: 43404500 598.123 -545.782 193.952 -521.513 6.72174 -45.7596 108.877 -187.335 188.666 PRESSAVG: 43404500 0.143287 -39.4052 25.0451 -39.4052 21.6955 -19.2529 25.0451 -19.2529 -3.07414 GPRESSAVG: 43404500 0.338075 -41.0998 23.8053 -37.075 19.9848 -19.4436 24.3883 -19.3062 -3.87687 TIMING: 43404500 CPU: 20107, 0.00888028/step Wall: 20107, 0.00888028/step, 16.2694 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43404500 1861.6742 10363.7324 6797.0331 89.0162 -68123.8034 -460.1484 0.0000 0.0000 21882.0509 -27590.4450 309.2263 -49472.4959 -27423.0102 309.7322 246.9245 264.5034 310293.0953 6.2549 5.4820 WRITING COORDINATES TO DCD FILE AT STEP 43405000 WRITING COORDINATES TO RESTART FILE AT STEP 43405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43405000 12.8911 67.4118 65.1109 67.4118 -63.8286 -123.999 65.1109 -123.999 -432.051 GPRESSURE: 43405000 -88.8899 77.0662 16.8081 -172.402 33.896 -74.8376 -1.10037 -197.652 -370.951 PRESSAVG: 43405000 31.7876 -21.5468 19.8493 -21.5468 33.039 26.1241 19.8493 26.1241 -9.27917 GPRESSAVG: 43405000 31.3246 -21.8168 20.6352 -20.5138 30.9549 24.6491 23.8854 26.6528 -10.1176 TIMING: 43405000 CPU: 20111.5, 0.00895257/step Wall: 20111.5, 0.00895257/step, 16.4006 hours remaining, 3726.070312 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: 43405000 1820.7426 10449.3312 6810.4434 83.3275 -67820.0473 -528.0508 0.0000 0.0000 21822.4996 -27361.7538 308.3848 -49184.2534 -27185.0919 309.8212 -160.9960 -141.9815 310629.0016 18.5158 17.3873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43405000 LDB: ============= START OF LOAD BALANCING ============== 20116.1 LDB: ============== END OF LOAD BALANCING =============== 20116.1 LDB: =============== DONE WITH MIGRATION ================ 20116.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20116.5 LDB: Largest compute 280 load 0.037760 is 12.5% of average load 0.300934 LDB: Average compute 0.011372 is 3.8% of average load 0.300934 LDB: TIME 20116.5 LOAD: AVG 0.300934 MAX 0.323859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20116.5 LOAD: AVG 0.300934 MAX 0.323859 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20116.5 LOAD: AVG 0.300934 MAX 0.316854 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20116.5 LDB: =============== DONE WITH MIGRATION ================ 20116.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43405500 -113.649 232.744 -239.057 232.744 -370.922 46.8663 -239.057 46.8663 250.533 GPRESSURE: 43405500 -115.244 141.162 -312.603 241.84 -334.175 36.2629 -486.879 -158.051 282.495 PRESSAVG: 43405500 14.232 -18.2264 39.9571 -18.2264 0.578841 43.2636 39.9571 43.2636 -6.2795 GPRESSAVG: 43405500 12.1609 -15.2541 41.1307 -17.978 0.883403 44.444 38.6059 43.9457 -6.04161 TIMING: 43405500 CPU: 20116, 0.00897034/step Wall: 20116, 0.00897034/step, 16.4319 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43405500 1833.2965 10452.2559 6861.7252 82.2271 -67650.5568 -854.7657 0.0000 0.0000 21789.9052 -27485.9127 307.9242 -49275.8179 -27321.5384 309.1000 -78.0126 -55.6412 309324.9730 2.8438 2.3342 PRESSURE: 43406000 387.701 170.607 65.7409 170.607 -95.2162 -95.9186 65.7409 -95.9186 212.909 GPRESSURE: 43406000 261.49 85.8787 157.537 -19.0299 18.9748 -72.9825 133.788 -36.1406 271.451 PRESSAVG: 43406000 -55.7721 20.8201 73.8889 20.8201 39.9932 35.5348 73.8889 35.5348 -4.89942 GPRESSAVG: 43406000 -55.964 19.8572 75.9547 22.7698 38.5704 34.9938 70.3388 36.1708 -3.03791 TIMING: 43406000 CPU: 20120.5, 0.00900505/step Wall: 20120.5, 0.00900505/step, 16.4943 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43406000 1869.0811 10326.1716 6825.4896 86.1091 -67593.5434 -834.5140 0.0000 0.0000 21729.7985 -27591.4076 307.0748 -49321.2061 -27413.1717 308.7630 168.4646 183.9721 309699.9679 -6.8928 -6.8105 PRESSURE: 43406500 55.8901 414.774 -41.9661 414.774 -181.788 235.646 -41.9661 235.646 595.682 GPRESSURE: 43406500 28.5761 381.737 -114.938 221.977 -100.359 254.689 -89.328 367.68 632.146 PRESSAVG: 43406500 -11.3546 54.7262 -1.70998 54.7262 47.5514 29.7312 -1.70998 29.7312 -13.2297 GPRESSAVG: 43406500 -11.6462 54.5665 -3.21553 58.2112 48.4762 27.5788 -3.23666 30.2995 -13.1826 TIMING: 43406500 CPU: 20125, 0.00898116/step Wall: 20125, 0.00898116/step, 16.4492 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43406500 1821.1605 10316.4763 6918.8941 81.9444 -67837.5514 -748.7513 0.0000 0.0000 21777.8231 -27670.0044 307.7534 -49447.8275 -27500.9966 307.6204 156.5947 186.7879 310823.4939 7.6557 7.8825 LDB: ============= START OF LOAD BALANCING ============== 20130.5 LDB: ============== END OF LOAD BALANCING =============== 20130.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20130.5 LDB: ============= START OF LOAD BALANCING ============== 20130.8 LDB: Largest compute 101 load 0.040735 is 13.5% of average load 0.301061 LDB: Average compute 0.011350 is 3.8% of average load 0.301061 LDB: TIME 20130.9 LOAD: AVG 0.301061 MAX 0.325851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20130.9 LOAD: AVG 0.301061 MAX 0.325851 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20130.9 LOAD: AVG 0.301061 MAX 0.318817 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20130.9 LDB: =============== DONE WITH MIGRATION ================ 20130.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43407000 -165.35 -401.364 266.163 -401.364 79.2243 201.157 266.163 201.157 -87.5394 GPRESSURE: 43407000 -180.044 -158.818 237.392 -412.474 159.313 244.297 139.792 177.901 -92.153 PRESSAVG: 43407000 7.28025 35.152 17.6445 35.152 -51.7093 -21.9608 17.6445 -21.9608 8.88286 GPRESSAVG: 43407000 6.47948 36.6165 18.3567 33.47 -48.766 -21.8598 17.8376 -21.5204 9.82441 TIMING: 43407000 CPU: 20129.4, 0.00895036/step Wall: 20129.4, 0.00895036/step, 16.3916 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43407000 1857.1184 10428.7639 6832.1790 84.9835 -67758.3914 -718.8530 0.0000 0.0000 21935.6375 -27338.5620 309.9836 -49274.1995 -27173.4708 308.0900 -57.8885 -37.6279 311179.4117 -11.8487 -10.8207 PRESSURE: 43407500 413.479 -102.915 142.128 -102.915 -680.767 214.636 142.128 214.636 195.514 GPRESSURE: 43407500 322.358 -224.325 120.583 -60.0451 -518.17 224.521 -3.4285 -108.71 244.734 PRESSAVG: 43407500 13.4971 13.3741 86.2511 13.3741 5.86444 25.4275 86.2511 25.4275 3.53402 GPRESSAVG: 43407500 14.286 13.3278 87.6345 13.9063 6.37923 25.5271 85.6066 27.4398 4.36804 TIMING: 43407500 CPU: 20133.9, 0.00890695/step Wall: 20133.9, 0.00890695/step, 16.3108 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43407500 1840.7975 10223.5239 6844.3826 75.2694 -67411.2754 -726.3600 0.0000 0.0000 22027.8271 -27125.8349 311.2863 -49153.6620 -26958.9825 309.7966 -23.9245 16.3074 311506.3933 7.6319 8.3444 PRESSURE: 43408000 -261.899 -19.415 78.4013 -19.415 -289.392 200.034 78.4013 200.034 -202.385 GPRESSURE: 43408000 -232.857 70.8733 -1.77662 -128.953 -142.368 331.778 75.8053 23.4795 -326.727 PRESSAVG: 43408000 50.8417 39.4452 26.3484 39.4452 -11.5394 -38.5151 26.3484 -38.5151 -0.605126 GPRESSAVG: 43408000 52.0463 39.7944 28.0569 40.8908 -10.2918 -37.4698 28.7304 -40.6209 -0.958044 TIMING: 43408000 CPU: 20138.4, 0.00894201/step Wall: 20138.4, 0.00894201/step, 16.3738 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43408000 1865.0411 10259.1824 6828.6958 96.6495 -67459.8002 -775.1141 0.0000 0.0000 22128.3538 -27056.9916 312.7069 -49185.3454 -26882.0513 310.5967 -251.2254 -233.9839 310944.1218 12.8990 13.5988 PRESSURE: 43408500 617.177 -166.956 140.774 -166.956 71.9507 -222.438 140.774 -222.438 168.868 GPRESSURE: 43408500 531.367 -164.407 43.8189 10.3238 101.682 -179.317 188.901 -160.931 247.098 PRESSAVG: 43408500 -28.472 55.6466 18.421 55.6466 5.38757 25.3608 18.421 25.3608 -17.3123 GPRESSAVG: 43408500 -28.3989 55.9081 16.6451 57.2949 3.96991 26.3213 19.7291 26.9457 -16.5145 TIMING: 43408500 CPU: 20142.9, 0.00896857/step Wall: 20142.9, 0.00896857/step, 16.4212 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43408500 1903.9397 10417.0273 6918.8586 75.7823 -67854.8499 -599.4140 0.0000 0.0000 21998.6408 -27140.0152 310.8739 -49138.6560 -26977.8178 311.2196 285.9986 293.3824 310542.3626 -13.4655 -13.6478 LDB: ============= START OF LOAD BALANCING ============== 20144.8 LDB: ============== END OF LOAD BALANCING =============== 20144.8 LDB: =============== DONE WITH MIGRATION ================ 20144.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20145.2 LDB: Largest compute 101 load 0.037770 is 12.5% of average load 0.302015 LDB: Average compute 0.011391 is 3.8% of average load 0.302015 LDB: TIME 20145.2 LOAD: AVG 0.302015 MAX 0.322458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20145.2 LOAD: AVG 0.302015 MAX 0.322458 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20145.2 LOAD: AVG 0.302015 MAX 0.319379 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20145.2 LDB: =============== DONE WITH MIGRATION ================ 20145.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43409000 -325.805 425.316 -84.2161 425.316 4.56572 -460.392 -84.2161 -460.392 722.447 GPRESSURE: 43409000 -152.524 408.492 -75.3738 338.396 39.0046 -305.046 14.5378 -564.26 623.561 PRESSAVG: 43409000 -26.6363 59.5779 2.6645 59.5779 20.2989 -7.16881 2.6645 -7.16881 -20.3536 GPRESSAVG: 43409000 -25.9598 59.7081 3.04301 56.8683 21.6418 -4.73732 4.65412 -6.18752 -21.7558 TIMING: 43409000 CPU: 20147.4, 0.00898598/step Wall: 20147.4, 0.00898599/step, 16.4518 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43409000 1901.7822 10430.1961 6888.3962 91.6350 -67702.3344 -768.8894 0.0000 0.0000 22053.3150 -27105.8992 311.6465 -49159.2142 -26938.3609 311.5943 133.7359 170.0139 311058.2468 -8.8970 -8.6913 PRESSURE: 43409500 401.719 -140.122 84.7615 -140.122 -307.736 217.822 84.7615 217.822 -53.9736 GPRESSURE: 43409500 355.855 -183.962 146.281 -35.3338 -227.821 71.7794 -105.775 163.886 -2.15918 PRESSAVG: 43409500 -41.4341 29.517 19.6756 29.517 -25.0243 -31.3636 19.6756 -31.3636 33.9786 GPRESSAVG: 43409500 -39.9409 30.6856 17.3833 30.4761 -24.2362 -32.6026 17.3679 -33.1759 34.2847 TIMING: 43409500 CPU: 20151.8, 0.00892652/step Wall: 20151.8, 0.00892652/step, 16.3417 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43409500 1839.2996 10341.6611 6983.6996 88.0159 -67707.9921 -708.4190 0.0000 0.0000 22110.6243 -27053.1107 312.4564 -49163.7349 -26883.5570 310.7711 13.3366 41.9581 310140.8706 -10.8266 -9.9641 WRITING COORDINATES TO DCD FILE AT STEP 43410000 WRITING COORDINATES TO RESTART FILE AT STEP 43410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43410000 10.7705 15.5241 50.9955 15.5241 -289.686 260.102 50.9955 260.102 -384.75 GPRESSURE: 43410000 68.4088 30.4387 292.659 -72.2988 -432.344 271.905 -114.614 91.598 -306.547 PRESSAVG: 43410000 -50.9222 -14.5251 79.2935 -14.5251 91.5077 -60.2977 79.2935 -60.2977 -27.5293 GPRESSAVG: 43410000 -49.6472 -16.3969 79.4728 -14.4379 90.7497 -59.3446 80.1276 -58.5906 -27.6122 TIMING: 43410000 CPU: 20156.3, 0.00904563/step Wall: 20156.3, 0.00904563/step, 16.5585 hours remaining, 3726.070312 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: 43410000 1866.7324 10392.6699 6882.5538 83.8856 -67803.3165 -708.3155 0.0000 0.0000 22018.3736 -27267.4169 311.1528 -49285.7904 -27090.9371 311.3193 -221.2220 -223.4941 310518.7711 4.3520 4.4968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43410000 LDB: ============= START OF LOAD BALANCING ============== 20159.2 LDB: ============== END OF LOAD BALANCING =============== 20159.2 LDB: =============== DONE WITH MIGRATION ================ 20159.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20159.5 LDB: Largest compute 2528 load 0.037240 is 12.4% of average load 0.301337 LDB: Average compute 0.011347 is 3.8% of average load 0.301337 LDB: TIME 20159.5 LOAD: AVG 0.301337 MAX 0.325023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20159.5 LOAD: AVG 0.301337 MAX 0.325023 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20159.6 LOAD: AVG 0.301337 MAX 0.317611 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20159.6 LDB: =============== DONE WITH MIGRATION ================ 20159.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43410500 258.344 20.9202 357.258 20.9202 606.717 -200.392 357.258 -200.392 526.913 GPRESSURE: 43410500 233.948 346.031 294.357 -185.797 533.907 -159.013 195.313 -130.215 702.761 PRESSAVG: 43410500 -72.2438 -15.4449 68.8039 -15.4449 43.3612 -26.2894 68.8039 -26.2894 -23.4104 GPRESSAVG: 43410500 -70.6484 -17.771 67.1088 -13.464 42.5471 -26.2343 66.9643 -27.4223 -25.4187 TIMING: 43410500 CPU: 20160.8, 0.00895815/step Wall: 20160.8, 0.00895815/step, 16.3971 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43410500 1851.2064 10378.9144 6842.1838 79.7239 -67917.3323 -545.6264 0.0000 0.0000 21909.6299 -27401.3003 309.6160 -49310.9302 -27226.7935 309.8285 463.9915 490.2054 310658.6616 -17.4310 -17.8400 PRESSURE: 43411000 -13.8052 14.4574 413.839 14.4574 220.318 -51.0478 413.839 -51.0478 124.161 GPRESSURE: 43411000 114.709 -4.87838 454.921 -118.328 184.738 114.42 278.747 -98.6206 171.925 PRESSAVG: 43411000 19.047 -44.4699 10.4374 -44.4699 38.2477 -17.8444 10.4374 -17.8444 -0.761095 GPRESSAVG: 43411000 18.6194 -43.2668 10.269 -46.7904 37.0312 -15.5279 9.67759 -16.3436 -0.938351 TIMING: 43411000 CPU: 20165.3, 0.00888276/step Wall: 20165.3, 0.00888276/step, 16.2579 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43411000 1855.0655 10338.4588 6900.4288 91.5305 -67744.6538 -663.8995 0.0000 0.0000 21970.5277 -27252.5421 310.4766 -49223.0698 -27082.7362 309.6285 110.2246 157.1237 310806.9439 18.8445 18.2374 PRESSURE: 43411500 -190.91 -513.585 -177.936 -513.585 -73.5958 -338.867 -177.936 -338.867 -813.979 GPRESSURE: 43411500 21.2644 -448.464 -53.0173 -480.802 -203.923 -377.987 -220.776 -246.49 -862.229 PRESSAVG: 43411500 87.1428 41.391 -27.6236 41.391 -71.9135 -40.5555 -27.6236 -40.5555 11.1592 GPRESSAVG: 43411500 86.1702 42.7863 -28.654 41.914 -72.27 -41.0708 -27.6335 -41.2206 11.1175 TIMING: 43411500 CPU: 20169.7, 0.00892172/step Wall: 20169.7, 0.00892172/step, 16.328 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43411500 1896.4190 10285.1842 6857.3113 84.8811 -67940.8267 -581.8407 0.0000 0.0000 22080.9897 -27317.8820 312.0376 -49398.8717 -27142.5698 310.2516 -359.4948 -348.2958 311020.4284 8.7962 8.3392 LDB: ============= START OF LOAD BALANCING ============== 20173.5 LDB: ============== END OF LOAD BALANCING =============== 20173.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20173.5 LDB: ============= START OF LOAD BALANCING ============== 20173.8 LDB: Largest compute 101 load 0.039074 is 13.0% of average load 0.300425 LDB: Average compute 0.011339 is 3.8% of average load 0.300425 LDB: TIME 20173.8 LOAD: AVG 0.300425 MAX 0.322658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20173.8 LOAD: AVG 0.300425 MAX 0.322658 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20173.8 LOAD: AVG 0.300425 MAX 0.317901 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20173.8 LDB: =============== DONE WITH MIGRATION ================ 20173.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43412000 -13.4841 150.784 132.505 150.784 331.919 -231.146 132.505 -231.146 64.2637 GPRESSURE: 43412000 128.803 232.716 282.366 170.321 127.447 -347.259 55.4609 -128.794 152.66 PRESSAVG: 43412000 -0.0744644 -43.909 -42.3318 -43.909 -16.3183 -37.3181 -42.3318 -37.3181 2.8325 GPRESSAVG: 43412000 -0.51339 -45.4381 -42.2739 -44.2804 -15.4221 -35.6062 -42.555 -36.0636 3.02784 TIMING: 43412000 CPU: 20174.2, 0.00896972/step Wall: 20174.2, 0.00896973/step, 16.4146 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43412000 1894.9658 10422.3347 6875.8544 93.2774 -67712.2123 -690.2588 0.0000 0.0000 21931.9382 -27184.1006 309.9313 -49116.0388 -27018.1479 310.5981 127.5662 136.3033 310639.7486 -4.5201 -4.3025 PRESSURE: 43412500 -465.179 146.666 22.8328 146.666 -652.756 190.756 22.8328 190.756 -338.231 GPRESSURE: 43412500 -489.07 114.194 -118.424 194.546 -561.642 180.34 -91.6187 154.631 -397.258 PRESSAVG: 43412500 29.2574 92.4695 -1.57204 92.4695 -37.4439 42.7292 -1.57204 42.7292 16.464 GPRESSAVG: 43412500 26.1565 94.0659 -3.91874 92.2861 -36.4117 41.8961 -4.0773 42.6647 15.5637 TIMING: 43412500 CPU: 20178.7, 0.00892975/step Wall: 20178.7, 0.00892975/step, 16.3402 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43412500 1881.2460 10443.4420 6873.7083 82.1597 -67601.7236 -860.6776 0.0000 0.0000 22190.5606 -26991.2845 313.5860 -49181.8451 -26815.2542 311.6317 -485.3889 -482.6565 310691.7600 2.7592 1.7695 PRESSURE: 43413000 -286.141 134.158 -67.2924 134.158 -38.3004 230.71 -67.2924 230.71 -34.7096 GPRESSURE: 43413000 -295.858 92.8415 -92.4381 118.741 55.6867 345.731 131.254 249.621 -134.261 PRESSAVG: 43413000 -57.0825 32.9445 38.8515 32.9445 29.6936 28.0943 38.8515 28.0943 -6.86371 GPRESSAVG: 43413000 -56.3047 32.2151 39.8104 32.7712 28.2581 28.2741 39.4905 27.7026 -6.29885 TIMING: 43413000 CPU: 20183.1, 0.00893234/step Wall: 20183.1, 0.00893234/step, 16.3437 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43413000 1851.0677 10362.3670 6864.4175 91.5540 -67489.4226 -853.4681 0.0000 0.0000 22032.6714 -27140.8130 311.3548 -49173.4844 -26968.0726 311.0922 -119.7172 -124.8107 310742.8942 -11.4175 -11.4485 LDB: ============= START OF LOAD BALANCING ============== 20187.7 LDB: ============== END OF LOAD BALANCING =============== 20187.7 LDB: =============== DONE WITH MIGRATION ================ 20187.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20188.1 LDB: Largest compute 2528 load 0.038464 is 12.7% of average load 0.302439 LDB: Average compute 0.011377 is 3.8% of average load 0.302439 LDB: TIME 20188.1 LOAD: AVG 0.302439 MAX 0.329056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20188.1 LOAD: AVG 0.302439 MAX 0.329056 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20188.1 LOAD: AVG 0.302439 MAX 0.319656 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20188.1 LDB: =============== DONE WITH MIGRATION ================ 20188.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43413500 -81.6882 425.508 101.138 425.508 255.316 24.0634 101.138 24.0634 86.9828 GPRESSURE: 43413500 0.282971 342.274 103.771 228.778 285.943 -11.0739 220.66 435.441 34.6991 PRESSAVG: 43413500 -16.6218 82.785 16.7212 82.785 37.1056 18.1395 16.7212 18.1395 6.7421 GPRESSAVG: 43413500 -16.4305 83.9299 15.854 83.4606 36.3032 14.1317 16.1869 19.5531 7.32922 TIMING: 43413500 CPU: 20187.6, 0.00891257/step Wall: 20187.6, 0.00891257/step, 16.3063 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43413500 1890.4606 10358.7768 6890.1307 66.7994 -67518.5085 -880.5912 0.0000 0.0000 22128.3718 -27064.5605 312.7072 -49192.9322 -26891.8194 311.1763 86.8703 106.9752 310495.4326 9.0753 9.0673 PRESSURE: 43414000 125.547 -127.136 -173.418 -127.136 79.4488 -28.4126 -173.418 -28.4126 410.378 GPRESSURE: 43414000 176.684 -160.646 -245.082 -115.595 166.504 -95.072 -163.309 41.0975 411.602 PRESSAVG: 43414000 -28.8334 21.668 -29.4917 21.668 10.9956 -38.0566 -29.4917 -38.0566 5.19955 GPRESSAVG: 43414000 -26.9182 22.9119 -29.4087 21.5825 10.3697 -38.2493 -27.6606 -37.0609 4.95215 TIMING: 43414000 CPU: 20192, 0.0088543/step Wall: 20192, 0.0088543/step, 16.1985 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43414000 1796.8303 10382.9571 6866.0725 84.1207 -67776.9956 -636.3293 0.0000 0.0000 22166.8783 -27116.4661 313.2514 -49283.3444 -26937.7889 311.2429 205.1249 251.5968 311271.8783 -4.2127 -3.8655 PRESSURE: 43414500 578.934 676.908 -172.03 676.908 352.445 -145.779 -172.03 -145.779 27.6479 GPRESSURE: 43414500 482.57 562.928 -266.77 517.228 425.102 -106.978 47.2665 -21.0617 88.3965 PRESSAVG: 43414500 15.2184 20.3422 32.0082 20.3422 51.7838 -35.5716 32.0082 -35.5716 -25.136 GPRESSAVG: 43414500 14.2777 21.4146 31.4514 18.9297 56.0952 -35.5739 31.8892 -34.7747 -25.6041 TIMING: 43414500 CPU: 20196.5, 0.00893032/step Wall: 20196.5, 0.00893032/step, 16.3363 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43414500 1867.9593 10471.4969 6893.2841 79.9416 -67798.2506 -535.7055 0.0000 0.0000 21943.1648 -27078.1094 310.0899 -49021.2741 -26900.3683 310.8071 319.6755 332.0228 311023.6599 13.9554 14.9229 LDB: ============= START OF LOAD BALANCING ============== 20202 LDB: ============== END OF LOAD BALANCING =============== 20202 LDB: =============== DONE WITH MIGRATION ================ 20202 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20202.4 LDB: Largest compute 98 load 0.037913 is 12.6% of average load 0.300234 LDB: Average compute 0.011310 is 3.8% of average load 0.300234 LDB: TIME 20202.4 LOAD: AVG 0.300234 MAX 0.324794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20202.4 LOAD: AVG 0.300234 MAX 0.324794 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20202.4 LOAD: AVG 0.300234 MAX 0.318113 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20202.4 LDB: =============== DONE WITH MIGRATION ================ 20202.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43415000 WRITING COORDINATES TO RESTART FILE AT STEP 43415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43415000 45.645 -56.4333 -186.659 -56.4333 -127.485 179.998 -186.659 179.998 -29.0206 GPRESSURE: 43415000 60.917 24.8133 -236.746 -123.492 -142.214 236.106 -161.36 87.5104 107.61 PRESSAVG: 43415000 4.53089 38.1089 -7.23455 38.1089 40.1774 -41.2146 -7.23455 -41.2146 -3.18076 GPRESSAVG: 43415000 4.58885 36.9799 -3.74052 37.8408 40.9989 -42.635 -8.43609 -42.3441 -3.40989 TIMING: 43415000 CPU: 20201, 0.00898343/step Wall: 20201, 0.00898343/step, 16.4322 hours remaining, 3726.070312 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: 43415000 1807.0844 10330.5447 6857.3006 80.1458 -67881.1003 -564.4193 0.0000 0.0000 21988.0456 -27382.3983 310.7242 -49370.4440 -27198.5504 310.8354 -36.9536 8.7711 312306.8248 13.8425 14.0593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43415000 PRESSURE: 43415500 372.676 -196.492 -429.332 -196.492 777.877 168.096 -429.332 168.096 15.4216 GPRESSURE: 43415500 457.129 -68.6905 -194.366 -205.294 860.537 197.817 -384.245 257.151 -19.1478 PRESSAVG: 43415500 -61.6459 -28.9309 19.0714 -28.9309 18.5742 28.4185 19.0714 28.4185 -18.3281 GPRESSAVG: 43415500 -61.1691 -28.6041 19.6552 -25.5416 19.1778 30.5044 19.4397 27.7568 -16.755 TIMING: 43415500 CPU: 20205.4, 0.00894636/step Wall: 20205.4, 0.00894636/step, 16.3631 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43415500 1822.2028 10377.4834 6806.2450 86.3144 -67778.2469 -475.7898 0.0000 0.0000 22000.3289 -27161.4623 310.8978 -49161.7912 -26986.2331 309.8777 388.6583 432.8395 311180.0176 -20.4666 -19.5821 PRESSURE: 43416000 -124.071 192.694 47.6199 192.694 -223.935 378.425 47.6199 378.425 115.141 GPRESSURE: 43416000 -189.877 106.608 133.595 203.382 -105.659 406.175 -68.6024 122.964 140.263 PRESSAVG: 43416000 26.2398 -9.62572 -20.9287 -9.62572 63.14 79.3252 -20.9287 79.3252 10.694 GPRESSAVG: 43416000 27.6049 -9.60197 -20.1118 -10.102 64.512 79.9661 -21.9061 76.6273 11.5484 TIMING: 43416000 CPU: 20209.9, 0.00893704/step Wall: 20209.9, 0.00893704/step, 16.3449 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43416000 1879.5011 10317.1347 6864.2148 95.5404 -67684.2754 -505.7284 0.0000 0.0000 21903.9564 -27129.6563 309.5359 -49033.6127 -26950.1416 310.5573 -77.6218 -51.7574 311632.1433 33.3579 34.5551 PRESSURE: 43416500 433.41 -369.495 252.032 -369.495 -26.4368 -390.956 252.032 -390.956 -120.969 GPRESSURE: 43416500 400.95 -298.589 303.895 -542.384 72.5248 -307.52 267.901 -269.317 -204.215 PRESSAVG: 43416500 -34.5347 44.1539 -43.8497 44.1539 51.5915 62.2237 -43.8497 62.2237 -14.4842 GPRESSAVG: 43416500 -35.2945 44.0975 -44.6204 42.7438 52.5298 62.2879 -42.5886 64.541 -15.1449 TIMING: 43416500 CPU: 20214.4, 0.00889877/step Wall: 20214.4, 0.00889877/step, 16.2736 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43416500 1897.6649 10481.0788 6844.5003 81.9457 -67891.0840 -598.1762 0.0000 0.0000 21923.6565 -27260.4141 309.8143 -49184.0706 -27079.7282 310.9408 95.3345 89.7531 310559.3716 0.8575 0.6968 LDB: ============= START OF LOAD BALANCING ============== 20216.3 LDB: ============== END OF LOAD BALANCING =============== 20216.3 LDB: =============== DONE WITH MIGRATION ================ 20216.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20216.7 LDB: Largest compute 2598 load 0.039555 is 13.2% of average load 0.300419 LDB: Average compute 0.011371 is 3.8% of average load 0.300419 LDB: TIME 20216.7 LOAD: AVG 0.300419 MAX 0.324111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20216.7 LOAD: AVG 0.300419 MAX 0.324111 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20216.7 LOAD: AVG 0.300419 MAX 0.318241 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20216.7 LDB: =============== DONE WITH MIGRATION ================ 20216.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43417000 -987.886 132.141 48.2088 132.141 -863.719 -56.5075 48.2088 -56.5075 156.006 GPRESSURE: 43417000 -765.276 -67.0325 143.076 87.1998 -810.459 -19.7908 -48.3899 22.845 -66.9739 PRESSAVG: 43417000 31.5926 13.1348 -1.95 13.1348 -46.3454 -0.898513 -1.95 -0.898513 -3.41154 GPRESSAVG: 43417000 31.8237 14.79 -2.00474 14.3707 -45.6622 -1.71255 -3.96015 -2.2269 -2.69418 TIMING: 43417000 CPU: 20218.8, 0.00895582/step Wall: 20218.8, 0.00895582/step, 16.3767 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43417000 1865.6779 10444.2087 6853.8926 81.1223 -67958.2633 -679.3353 0.0000 0.0000 21871.8894 -27520.8077 309.0827 -49392.6971 -27349.2760 309.8852 -565.1995 -547.5694 311118.5047 -6.0548 -5.5109 PRESSURE: 43417500 267.945 7.35753 -15.5371 7.35753 -36.5294 -56.3113 -15.5371 -56.3113 -378.12 GPRESSURE: 43417500 145.327 -36.2476 52.0056 -28.1853 -19.7745 -244.712 -12.4187 86.4381 -295.269 PRESSAVG: 43417500 25.7434 33.6885 41.7649 33.6885 -14.3236 -33.6552 41.7649 -33.6552 17.8649 GPRESSAVG: 43417500 24.3702 34.6586 41.7011 33.2446 -13.7599 -31.8878 41.7787 -33.8225 20.0596 TIMING: 43417500 CPU: 20223.3, 0.00897583/step Wall: 20223.3, 0.00897583/step, 16.4121 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43417500 1846.4838 10386.8927 6852.7518 94.3502 -68191.1628 -524.4360 0.0000 0.0000 21933.0486 -27602.0717 309.9470 -49535.1203 -27425.1992 308.7599 -48.9016 -56.5721 311186.4572 9.7616 10.2233 PRESSURE: 43418000 27.1555 234.804 515.906 234.804 -142.123 -54.0182 515.906 -54.0182 -173.376 GPRESSURE: 43418000 173.135 98.8583 297.782 137.238 -280.16 -2.16518 445.895 -33.2538 -155.225 PRESSAVG: 43418000 54.0957 20.3058 7.55882 20.3058 -44.2645 37.6137 7.55882 37.6137 -1.68478 GPRESSAVG: 43418000 54.0119 19.2975 8.15067 20.2294 -45.2614 38.0758 7.71087 37.9833 -1.35499 TIMING: 43418000 CPU: 20227.8, 0.00888298/step Wall: 20227.8, 0.00888298/step, 16.241 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43418000 1868.1019 10350.0067 6849.5666 87.9197 -68018.3291 -620.5574 0.0000 0.0000 21911.8309 -27571.4607 309.6471 -49483.2916 -27392.8453 308.8138 -96.1145 -87.4167 310971.7756 2.7155 2.4652 LDB: ============= START OF LOAD BALANCING ============== 20230.6 LDB: ============== END OF LOAD BALANCING =============== 20230.6 LDB: =============== DONE WITH MIGRATION ================ 20230.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20231 LDB: Largest compute 101 load 0.038800 is 12.9% of average load 0.300591 LDB: Average compute 0.011307 is 3.8% of average load 0.300591 LDB: TIME 20231 LOAD: AVG 0.300591 MAX 0.320989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20231 LOAD: AVG 0.300591 MAX 0.320989 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20231 LOAD: AVG 0.300591 MAX 0.318484 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20231 LDB: =============== DONE WITH MIGRATION ================ 20231 Info: useSync: 1 useProxySync: 0 PRESSURE: 43418500 299.093 -183.907 130.175 -183.907 176.952 130.008 130.175 130.008 243.636 GPRESSURE: 43418500 351.759 -163.828 107.779 -150.46 219.933 -25.7523 -85.6648 200.977 222.006 PRESSAVG: 43418500 16.0821 -20.3169 42.19 -20.3169 11.9161 33.2552 42.19 33.2552 -15.2089 GPRESSAVG: 43418500 14.3059 -20.1895 41.0907 -21.9833 11.8961 31.1217 43.9191 33.181 -15.6868 TIMING: 43418500 CPU: 20232.2, 0.00890797/step Wall: 20232.2, 0.00890797/step, 16.2855 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43418500 1859.7117 10400.2103 6852.6192 77.5140 -68351.5521 -311.5079 0.0000 0.0000 21845.7638 -27627.2411 308.7135 -49473.0049 -27469.4506 309.7181 239.8938 264.5658 310912.9181 4.2631 3.5051 PRESSURE: 43419000 52.1804 291.161 -21.6766 291.161 -151.185 -130.238 -21.6766 -130.238 -543.499 GPRESSURE: 43419000 101.203 218.093 -32.6615 302.483 -116.249 -65.8126 -138.6 -15.3643 -554.669 PRESSAVG: 43419000 6.92017 -6.82461 32.6453 -6.82461 87.9111 -47.9545 32.6453 -47.9545 -6.45974 GPRESSAVG: 43419000 6.62541 -5.86895 33.1388 -6.13618 88.0895 -47.1064 30.3953 -48.8707 -7.48293 TIMING: 43419000 CPU: 20236.7, 0.00893183/step Wall: 20236.7, 0.00893183/step, 16.3279 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43419000 1914.1465 10474.7839 6892.0504 92.9932 -68093.8150 -652.3778 0.0000 0.0000 21823.6023 -27548.6165 308.4003 -49372.2188 -27383.0253 308.8296 -214.1678 -189.9051 312304.4609 29.4572 29.0773 PRESSURE: 43419500 -491.671 -72.5473 -345.944 -72.5473 -657.653 104.658 -345.944 104.658 -219.132 GPRESSURE: 43419500 -427.226 -81.8264 -321.553 231.377 -544.514 -119.833 -180.437 -18.5789 -281.265 PRESSAVG: 43419500 -70.4669 39.6282 18.3861 39.6282 35.332 -30.0265 18.3861 -30.0265 2.41928 GPRESSAVG: 43419500 -71.8604 37.5787 19.584 41.6355 38.0317 -29.6117 18.9759 -30.5963 1.72057 TIMING: 43419500 CPU: 20241.2, 0.00895547/step Wall: 20241.2, 0.00895547/step, 16.3698 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43419500 1895.0731 10471.6891 6886.2731 77.7798 -68077.4280 -614.5898 0.0000 0.0000 21895.4879 -27465.7148 309.4162 -49361.2027 -27285.2128 308.2854 -456.1517 -417.6680 311861.1574 -10.9052 -10.7027 LDB: ============= START OF LOAD BALANCING ============== 20244.9 LDB: ============== END OF LOAD BALANCING =============== 20244.9 LDB: =============== DONE WITH MIGRATION ================ 20244.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20245.3 LDB: Largest compute 101 load 0.038499 is 12.8% of average load 0.301319 LDB: Average compute 0.011325 is 3.8% of average load 0.301319 LDB: TIME 20245.3 LOAD: AVG 0.301319 MAX 0.327878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20245.3 LOAD: AVG 0.301319 MAX 0.327878 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20245.3 LOAD: AVG 0.301319 MAX 0.319028 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20245.3 LDB: =============== DONE WITH MIGRATION ================ 20245.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43420000 WRITING COORDINATES TO RESTART FILE AT STEP 43420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43420000 141.475 -172.919 158.269 -172.919 313.784 125.258 158.269 125.258 31.3541 GPRESSURE: 43420000 159.554 -147.853 -10.6279 -79.3007 197.164 178.434 -61.3171 -62.8712 172.454 PRESSAVG: 43420000 -107.181 17.1152 4.22361 17.1152 44.1599 -4.57759 4.22361 -4.57759 -0.5412 GPRESSAVG: 43420000 -105.937 19.2804 5.3564 15.5988 46.5918 -6.00999 4.97764 -4.37239 -0.858322 TIMING: 43420000 CPU: 20245.7, 0.00897338/step Wall: 20245.7, 0.00897338/step, 16.4013 hours remaining, 3726.070312 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: 43420000 1846.4556 10332.4343 6862.1859 87.2220 -68011.6445 -370.3694 0.0000 0.0000 21934.7210 -27318.9950 309.9706 -49253.7160 -27148.1247 309.0485 162.2045 176.3905 312079.4122 -21.1876 -20.0680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43420000 PRESSURE: 43420500 -377.683 28.6884 173.564 28.6884 -460.02 -108.11 173.564 -108.11 -331.216 GPRESSURE: 43420500 -292.313 49.4623 14.4486 -65.3515 -586.385 -111.001 72.71 -41.6589 -248.733 PRESSAVG: 43420500 -22.4594 -15.5091 -3.88149 -15.5091 36.2405 19.5981 -3.88149 19.5981 3.75991 GPRESSAVG: 43420500 -22.9432 -17.1516 -3.60818 -16.0204 35.6746 18.935 -3.56376 19.5631 4.82923 TIMING: 43420500 CPU: 20250.1, 0.00888521/step Wall: 20250.1, 0.00888521/step, 16.2389 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43420500 1929.0777 10237.9020 6855.8120 87.3561 -67668.2677 -603.3307 0.0000 0.0000 21964.3079 -27197.1428 310.3887 -49161.4507 -27020.8817 310.6306 -389.6399 -375.8101 311864.4660 5.8470 5.8535 PRESSURE: 43421000 436.933 104.545 228.066 104.545 -211.752 -289.062 228.066 -289.062 41.2177 GPRESSURE: 43421000 414.32 189.443 156.076 201.356 -221.322 -259.905 327.397 -426.464 163.408 PRESSAVG: 43421000 -129.85 50.3113 81.1821 50.3113 92.4964 -35.7597 81.1821 -35.7597 -3.48929 GPRESSAVG: 43421000 -130.479 51.9679 82.7216 50.2198 91.6842 -35.0446 81.1956 -36.7983 -0.160876 TIMING: 43421000 CPU: 20254.6, 0.00899298/step Wall: 20254.6, 0.00899298/step, 16.4347 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43421000 1856.6074 10308.7577 6839.9181 74.0876 -67681.6868 -593.3023 0.0000 0.0000 22289.2781 -26906.3401 314.9810 -49195.6182 -26739.6015 311.7611 88.7997 118.8021 311456.7637 -13.6145 -12.9854 LDB: ============= START OF LOAD BALANCING ============== 20259.2 LDB: ============== END OF LOAD BALANCING =============== 20259.2 LDB: =============== DONE WITH MIGRATION ================ 20259.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20259.6 LDB: Largest compute 104 load 0.040000 is 13.3% of average load 0.300040 LDB: Average compute 0.011294 is 3.8% of average load 0.300040 LDB: TIME 20259.6 LOAD: AVG 0.30004 MAX 0.325454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20259.6 LOAD: AVG 0.30004 MAX 0.325454 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20259.6 LOAD: AVG 0.30004 MAX 0.3179 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20259.6 LDB: =============== DONE WITH MIGRATION ================ 20259.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43421500 160.99 265.831 -345.381 265.831 -247.846 208.679 -345.381 208.679 171.676 GPRESSURE: 43421500 62.6156 58.297 -192.11 192.173 -105.545 250.962 -453.567 233.702 91.2349 PRESSAVG: 43421500 -49.5978 35.4743 -6.10102 35.4743 38.7476 1.85942 -6.10102 1.85942 -19.3544 GPRESSAVG: 43421500 -47.9234 34.7847 -3.52775 34.0958 39.2041 3.32211 -6.52989 1.14651 -21.1888 TIMING: 43421500 CPU: 20259.1, 0.00891483/step Wall: 20259.1, 0.00891483/step, 16.2906 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43421500 1918.6584 10371.4625 6843.3934 81.3550 -68101.7108 -414.6292 0.0000 0.0000 21915.2518 -27386.2189 309.6955 -49301.4707 -27220.7866 310.5905 28.2730 16.1018 310994.2645 -10.0682 -9.9693 PRESSURE: 43422000 633.75 -184.002 -301.767 -184.002 30.5003 -188.299 -301.767 -188.299 558.567 GPRESSURE: 43422000 648.829 -97.3988 -334.578 -134.241 106.308 -268.845 -313.616 -91.336 606.75 PRESSAVG: 43422000 -68.961 10.4753 8.35063 10.4753 62.9547 -16.8126 8.35063 -16.8126 16.5795 GPRESSAVG: 43422000 -69.851 10.9766 8.83082 11.6018 63.2473 -18.2343 11.1316 -15.7552 16.2599 TIMING: 43422000 CPU: 20263.5, 0.00889293/step Wall: 20263.5, 0.00889293/step, 16.2494 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43422000 1836.7434 10553.2131 6847.5410 75.3516 -67709.0162 -539.2724 0.0000 0.0000 21910.3852 -27025.0543 309.6267 -48935.4395 -26847.1940 310.6787 407.6056 453.9626 311642.2760 3.5244 3.2188 PRESSURE: 43422500 -451.507 -141.564 201.431 -141.564 696.096 -298.542 201.431 -298.542 565.795 GPRESSURE: 43422500 -426.409 -210.212 253.707 -292.967 706.487 -263.071 97.2759 -390.804 566.032 PRESSAVG: 43422500 -48.1296 0.930127 62.7248 0.930127 11.4519 7.11142 62.7248 7.11142 38.6444 GPRESSAVG: 43422500 -49.3048 -1.3478 62.8397 0.851882 11.7399 8.5099 62.4724 5.92957 39.0798 TIMING: 43422500 CPU: 20267.9, 0.00889718/step Wall: 20267.9, 0.00889718/step, 16.2559 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43422500 1852.4829 10521.8588 6920.6490 88.3780 -67779.2431 -552.2251 0.0000 0.0000 21949.1453 -26998.9542 310.1745 -48948.0995 -26822.1104 311.6797 270.1279 282.0365 310672.7737 0.6555 0.5050 LDB: ============= START OF LOAD BALANCING ============== 20273.5 LDB: ============== END OF LOAD BALANCING =============== 20273.5 LDB: =============== DONE WITH MIGRATION ================ 20273.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20273.8 LDB: Largest compute 280 load 0.038370 is 12.7% of average load 0.301743 LDB: Average compute 0.011348 is 3.8% of average load 0.301743 LDB: TIME 20273.8 LOAD: AVG 0.301743 MAX 0.325446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20273.8 LOAD: AVG 0.301743 MAX 0.325446 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20273.8 LOAD: AVG 0.301743 MAX 0.319831 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20273.9 LDB: =============== DONE WITH MIGRATION ================ 20273.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43423000 -53.6361 369.707 -132.543 369.707 -439.081 213.418 -132.543 213.418 -863.661 GPRESSURE: 43423000 -36.4085 443.6 30.9337 275.969 -543.443 141.875 -106.139 339.181 -728.581 PRESSAVG: 43423000 -15.6447 31.8871 62.9557 31.8871 -5.55096 -25.1293 62.9557 -25.1293 -0.653398 GPRESSAVG: 43423000 -15.9078 34.1557 62.3662 28.75 -6.44858 -26.1811 61.9286 -23.7681 -3.13514 TIMING: 43423000 CPU: 20272.4, 0.0089918/step Wall: 20272.4, 0.0089918/step, 16.4275 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43423000 1918.8307 10227.7540 6823.6336 71.4806 -67361.3600 -834.2989 0.0000 0.0000 22082.3698 -27071.5901 312.0571 -49153.9599 -26894.2948 311.4644 -452.1262 -436.1443 312413.3809 -7.2830 -8.4972 PRESSURE: 43423500 173.78 321.313 99.136 321.313 -688.433 -314.222 99.136 -314.222 -340.888 GPRESSURE: 43423500 168.836 239.394 -94.8283 333.797 -589.175 -261.742 218 -315.604 -359.481 PRESSAVG: 43423500 -78.8374 21.4397 15.1383 21.4397 84.1503 4.3683 15.1383 4.3683 15.5187 GPRESSAVG: 43423500 -79.3761 22.0882 16.6891 24.4041 83.167 6.27055 11.9799 3.8406 16.322 TIMING: 43423500 CPU: 20276.9, 0.00890702/step Wall: 20276.9, 0.00890702/step, 16.2714 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43423500 1874.8975 10447.4792 6857.9385 80.8956 -67899.4706 -630.7798 0.0000 0.0000 22121.1616 -27147.8780 312.6053 -49269.0396 -26973.9970 311.9260 -285.1805 -259.9401 311628.5151 6.9439 6.7043 PRESSURE: 43424000 -178.745 -65.9366 244.417 -65.9366 170.292 -157.772 244.417 -157.772 323.126 GPRESSURE: 43424000 20.1083 119.225 306.652 -47.0061 34.3457 -25.4709 125.132 -211.757 297.545 PRESSAVG: 43424000 6.56069 2.28131 -44.156 2.28131 -28.113 -36.3269 -44.156 -36.3269 25.4915 GPRESSAVG: 43424000 5.6287 1.09473 -41.9087 3.07895 -27.9174 -36.5409 -44.3598 -36.871 23.9437 TIMING: 43424000 CPU: 20281.3, 0.00886096/step Wall: 20281.3, 0.00886097/step, 16.186 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43424000 1850.7143 10337.0168 6854.6062 83.4678 -67799.6280 -545.5848 0.0000 0.0000 22149.8973 -27069.5105 313.0114 -49219.4077 -26894.8236 310.7224 104.8906 117.3329 311732.5580 1.3131 0.5517 PRESSURE: 43424500 -166.817 -339.842 -172.239 -339.842 296.993 9.4735 -172.239 9.4735 -172.158 GPRESSURE: 43424500 -261.861 -45.2867 -264.898 -427.035 354.028 52.0593 -180.147 43.88 -46.1707 PRESSAVG: 43424500 7.02937 -23.6896 -57.2032 -23.6896 -15.7001 -56.8049 -57.2032 -56.8049 16.4115 GPRESSAVG: 43424500 7.96291 -25.2888 -56.4036 -22.7489 -15.5661 -56.9837 -57.5864 -54.9945 17.5172 TIMING: 43424500 CPU: 20285.8, 0.00887502/step Wall: 20285.8, 0.00887501/step, 16.2105 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43424500 1867.3345 10402.0861 6841.6468 88.2219 -67929.2665 -402.3504 0.0000 0.0000 22037.1693 -27095.1583 311.4184 -49132.3277 -26924.6264 311.8830 -13.9937 15.3323 310185.5241 2.5802 3.3047 LDB: ============= START OF LOAD BALANCING ============== 20287.7 LDB: ============== END OF LOAD BALANCING =============== 20287.7 LDB: =============== DONE WITH MIGRATION ================ 20287.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20288.1 LDB: Largest compute 100 load 0.038302 is 12.7% of average load 0.302221 LDB: Average compute 0.011373 is 3.8% of average load 0.302221 LDB: TIME 20288.1 LOAD: AVG 0.302221 MAX 0.325767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20288.1 LOAD: AVG 0.302221 MAX 0.325767 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20288.1 LOAD: AVG 0.302221 MAX 0.320314 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20288.1 LDB: =============== DONE WITH MIGRATION ================ 20288.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43425000 WRITING COORDINATES TO RESTART FILE AT STEP 43425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43425000 568.31 -13.1116 137.156 -13.1116 163.088 80.6674 137.156 80.6674 504.265 GPRESSURE: 43425000 586.223 1.03345 111.883 88.2651 272.65 57.8547 194.605 91.0011 466.895 PRESSAVG: 43425000 68.364 45.1045 -53.3752 45.1045 -39.4174 -5.20545 -53.3752 -5.20545 16.1775 GPRESSAVG: 43425000 68.1744 44.7866 -53.8291 42.9382 -36.1816 -4.25108 -51.6491 -8.64079 15.6895 TIMING: 43425000 CPU: 20290.3, 0.00910303/step Wall: 20290.3, 0.00910303/step, 16.6257 hours remaining, 3726.070312 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: 43425000 1854.4157 10464.1032 6844.1634 92.1261 -67914.7122 -611.9455 0.0000 0.0000 21989.0719 -27282.7775 310.7387 -49271.8494 -27104.3445 311.8536 411.8881 441.9227 309295.9823 15.0414 15.8941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43425000 PRESSURE: 43425500 227.7 -393.775 -21.9789 -393.775 186.392 -345.551 -21.9789 -345.551 -76.4727 GPRESSURE: 43425500 182.91 -171.483 -190.988 -242.504 318.973 -458.906 -49.7641 -243.205 -169.439 PRESSAVG: 43425500 -22.4035 32.8803 -26.1269 32.8803 -28.1818 -20.134 -26.1269 -20.134 -33.5744 GPRESSAVG: 43425500 -20.9316 32.1004 -26.1083 32.8626 -28.7358 -19.1605 -26.8867 -21.9622 -33.0585 TIMING: 43425500 CPU: 20294.8, 0.00893924/step Wall: 20294.8, 0.00893924/step, 16.3253 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43425500 1893.2876 10320.9263 6872.3101 85.2541 -67782.7126 -554.5438 0.0000 0.0000 22005.4767 -27160.0017 310.9705 -49165.4784 -26999.0816 310.3468 112.5398 110.8148 310675.4629 -28.0533 -27.5753 PRESSURE: 43426000 -489.455 -56.4384 -434.863 -56.4384 533.924 22.4814 -434.863 22.4814 -30.5245 GPRESSURE: 43426000 -459.736 -107.968 -175.251 -115.39 514.953 -60.7576 -436.803 202.998 -7.41637 PRESSAVG: 43426000 -84.3867 26.6712 -8.54426 26.6712 100.447 -20.3663 -8.54426 -20.3663 -21.5228 GPRESSAVG: 43426000 -81.3594 26.5923 -6.75968 28.0505 99.4463 -21.355 -7.43574 -20.8967 -22.2289 TIMING: 43426000 CPU: 20299.3, 0.00893029/step Wall: 20299.3, 0.00893029/step, 16.3077 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43426000 1863.1806 10321.1499 6844.1438 74.9782 -67611.9772 -753.3152 0.0000 0.0000 21942.6717 -27319.1682 310.0830 -49261.8399 -27148.3999 310.1447 4.6482 15.9335 310951.1962 -1.8208 -1.3806 LDB: ============= START OF LOAD BALANCING ============== 20302.1 LDB: ============== END OF LOAD BALANCING =============== 20302.1 LDB: =============== DONE WITH MIGRATION ================ 20302.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20302.5 LDB: Largest compute 104 load 0.037592 is 12.5% of average load 0.301687 LDB: Average compute 0.011382 is 3.8% of average load 0.301687 LDB: TIME 20302.5 LOAD: AVG 0.301687 MAX 0.329987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20302.5 LOAD: AVG 0.301687 MAX 0.329987 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20302.5 LOAD: AVG 0.301687 MAX 0.318807 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20302.5 LDB: =============== DONE WITH MIGRATION ================ 20302.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43426500 -110.915 151.052 120.877 151.052 -590.455 -24.0142 120.877 -24.0142 26.2882 GPRESSURE: 43426500 -246.849 186.772 110.093 20.5098 -483.276 -22.5733 -17.245 -119.204 67.0149 PRESSAVG: 43426500 -89.129 -29.8505 46.4311 -29.8505 66.976 36.7056 46.4311 36.7056 10.6984 GPRESSAVG: 43426500 -92.8693 -28.7869 44.4912 -30.458 66.9451 36.5276 49.2154 37.1185 9.83957 TIMING: 43426500 CPU: 20303.8, 0.00902243/step Wall: 20303.8, 0.00902243/step, 16.4747 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43426500 1808.8825 10271.2650 6849.3112 89.6823 -68075.1388 -604.6273 0.0000 0.0000 21919.7432 -27740.8819 309.7590 -49660.6251 -27570.7032 308.0158 -225.0273 -221.0367 310459.5540 -3.8182 -5.3615 PRESSURE: 43427000 68.4649 -236.144 -171.068 -236.144 71.3325 68.8195 -171.068 68.8195 -146.706 GPRESSURE: 43427000 109.58 -202.018 -135.143 -161.991 125.501 -43.3622 -247.477 176.205 -145.987 PRESSAVG: 43427000 -43.8705 22.529 -8.77833 22.529 -4.80546 6.45095 -8.77833 6.45095 14.3389 GPRESSAVG: 43427000 -43.9522 19.9971 -10.2517 22.9245 -2.02671 8.45271 -10.5162 6.67829 11.9664 TIMING: 43427000 CPU: 20308.3, 0.00907394/step Wall: 20308.3, 0.00907394/step, 16.5675 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43427000 1817.0142 10329.8906 6880.6362 84.5936 -68072.3876 -579.9580 0.0000 0.0000 21903.3267 -27636.8843 309.5270 -49540.2110 -27471.3059 308.2849 -2.3028 29.6977 309974.4952 -11.4457 -11.3375 PRESSURE: 43427500 -363.184 268.3 -42.1127 268.3 -414.007 701.976 -42.1127 701.976 119.52 GPRESSURE: 43427500 -391.924 258.688 -65.0315 385.188 -354.249 601.748 -17.8555 487.904 118.662 PRESSAVG: 43427500 -38.9814 -0.251355 63.3886 -0.251355 39.8304 3.19259 63.3886 3.19259 11.3782 GPRESSAVG: 43427500 -37.1767 0.547667 63.05 -0.388376 38.1526 0.782671 62.9169 2.55761 13.826 TIMING: 43427500 CPU: 20312.8, 0.0090051/step Wall: 20312.8, 0.0090051/step, 16.4406 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43427500 1905.7066 10294.8104 6838.8877 72.4010 -67848.6603 -801.2513 0.0000 0.0000 22130.0909 -27408.0150 312.7315 -49538.1060 -27236.9571 309.6394 -219.2237 -209.1706 310332.2783 4.0757 4.9340 LDB: ============= START OF LOAD BALANCING ============== 20316.5 LDB: ============== END OF LOAD BALANCING =============== 20316.5 LDB: =============== DONE WITH MIGRATION ================ 20316.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20316.9 LDB: Largest compute 2506 load 0.038468 is 12.7% of average load 0.301949 LDB: Average compute 0.011364 is 3.8% of average load 0.301949 LDB: TIME 20316.9 LOAD: AVG 0.301949 MAX 0.339432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20316.9 LOAD: AVG 0.301949 MAX 0.339432 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20316.9 LOAD: AVG 0.301949 MAX 0.319692 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20316.9 LDB: =============== DONE WITH MIGRATION ================ 20316.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43428000 48.0942 -7.8066 -154.904 -7.8066 317.909 -62.4662 -154.904 -62.4662 -748.002 GPRESSURE: 43428000 -52.0906 -183.539 -138.217 -49.4602 360.302 -68.3409 -51.4842 36.2025 -558.892 PRESSAVG: 43428000 -89.3085 46.0442 34.8899 46.0442 61.6477 -13.044 34.8899 -13.044 14.0012 GPRESSAVG: 43428000 -88.4857 46.7682 35.543 46.0888 61.2963 -11.0779 34.8861 -10.7399 16.1193 TIMING: 43428000 CPU: 20317.3, 0.00896103/step Wall: 20317.3, 0.00896103/step, 16.3589 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43428000 1866.6647 10361.6204 6821.8017 83.7788 -68171.7785 -469.9569 0.0000 0.0000 21967.6147 -27540.2552 310.4355 -49507.8698 -27368.1678 309.9525 -127.3328 -83.5602 309448.5024 -4.5532 -3.6900 PRESSURE: 43428500 178.93 127.335 -576.099 127.335 380.166 25.6441 -576.099 25.6441 -1014.4 GPRESSURE: 43428500 302.19 47.762 -423.313 62.1808 273.078 -15.9952 -533.179 -42.7005 -1010.7 PRESSAVG: 43428500 -77.5552 -3.14302 32.4023 -3.14302 108.516 2.7028 32.4023 2.7028 3.39632 GPRESSAVG: 43428500 -77.3623 -4.07906 31.0127 -5.05486 106.148 0.524112 33.3061 1.91166 3.10579 TIMING: 43428500 CPU: 20321.8, 0.00898657/step Wall: 20321.8, 0.00898657/step, 16.4042 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43428500 1911.4788 10245.9101 6869.7111 70.0882 -68025.5544 -472.5206 0.0000 0.0000 21818.9673 -27581.9194 308.3348 -49400.8867 -27412.3995 309.2996 -151.7698 -145.1429 310392.9201 11.4523 10.6305 PRESSURE: 43429000 33.7589 62.9548 -88.7571 62.9548 206.048 -314.386 -88.7571 -314.386 261.957 GPRESSURE: 43429000 7.40091 156.634 54.115 238.47 286.752 -204.731 -169.181 -424.43 225.039 PRESSAVG: 43429000 -42.6927 43.4813 90.3332 43.4813 123.335 -59.5492 90.3332 -59.5492 10.8083 GPRESSAVG: 43429000 -42.8759 43.8324 91.1121 41.9562 126.11 -58.3558 87.1463 -60.776 10.5747 TIMING: 43429000 CPU: 20326.3, 0.00898492/step Wall: 20326.3, 0.00898492/step, 16.4 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43429000 1855.0484 10399.7987 6885.4005 88.2615 -67917.3048 -594.9397 0.0000 0.0000 21866.0831 -27417.6523 309.0007 -49283.7354 -27240.9770 309.5670 167.2546 173.0639 308941.0466 30.4835 31.2695 LDB: ============= START OF LOAD BALANCING ============== 20330.9 LDB: ============== END OF LOAD BALANCING =============== 20330.9 LDB: =============== DONE WITH MIGRATION ================ 20330.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20331.3 LDB: Largest compute 143 load 0.036949 is 12.3% of average load 0.301154 LDB: Average compute 0.011360 is 3.8% of average load 0.301154 LDB: TIME 20331.3 LOAD: AVG 0.301154 MAX 0.331503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20331.3 LOAD: AVG 0.301154 MAX 0.331503 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20331.3 LOAD: AVG 0.301154 MAX 0.318747 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20331.3 LDB: =============== DONE WITH MIGRATION ================ 20331.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43429500 -111.134 108.616 -24.5932 108.616 -111.958 50.551 -24.5932 50.551 -340.85 GPRESSURE: 43429500 -173.884 -48.8146 14.5745 63.2268 -120.061 189.494 -77.8069 147.523 -237.907 PRESSAVG: 43429500 -52.7624 -10.4366 -8.29639 -10.4366 8.74203 -66.7739 -8.29639 -66.7739 16.0292 GPRESSAVG: 43429500 -52.3878 -10.4756 -7.92991 -9.34834 11.5512 -67.8269 -7.23795 -66.8403 15.7776 TIMING: 43429500 CPU: 20330.8, 0.00896532/step Wall: 20330.8, 0.00896532/step, 16.363 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43429500 1899.8196 10364.5444 6866.1469 92.1949 -67471.8237 -794.5165 0.0000 0.0000 21938.2155 -27105.4190 310.0200 -49043.6344 -26939.0360 309.9636 -187.9810 -177.2840 311221.4900 -9.3304 -8.3530 WRITING COORDINATES TO DCD FILE AT STEP 43430000 WRITING COORDINATES TO RESTART FILE AT STEP 43430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43430000 -628.461 37.7047 77.5758 37.7047 179.847 -33.3031 77.5758 -33.3031 -169.965 GPRESSURE: 43430000 -666.185 9.47197 154.111 -38.2289 212.108 -112.722 -106.755 29.9805 -211.455 PRESSAVG: 43430000 -46.6304 -52.2515 -12.6649 -52.2515 27.2084 -23.5521 -12.6649 -23.5521 -1.21445 GPRESSAVG: 43430000 -46.1771 -52.1479 -14.1716 -50.6032 26.6567 -22.6134 -13.2558 -23.3773 -0.520217 TIMING: 43430000 CPU: 20335.2, 0.00893937/step Wall: 20335.2, 0.00893937/step, 16.3143 hours remaining, 3726.070312 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: 43430000 1861.6650 10328.4674 6855.1041 91.9954 -67550.4353 -683.9817 0.0000 0.0000 21804.6565 -27292.5285 308.1326 -49097.1849 -27124.1161 309.9810 -206.1929 -221.8442 311529.0501 -6.8788 -6.6802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43430000 PRESSURE: 43430500 -233.778 151.937 -53.3217 151.937 297.937 72.9878 -53.3217 72.9878 -93.6758 GPRESSURE: 43430500 -71.4924 204.416 5.10118 15.6149 343.379 176.197 108.869 81.5336 -294.161 PRESSAVG: 43430500 44.4786 -58.6428 39.3983 -58.6428 3.39909 -1.01471 39.3983 -1.01471 -3.00166 GPRESSAVG: 43430500 44.6874 -58.2876 41.2317 -56.5673 3.19086 -2.68133 40.926 0.878886 -4.88568 TIMING: 43430500 CPU: 20339.7, 0.00901131/step Wall: 20339.7, 0.00901131/step, 16.4444 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43430500 1886.5826 10375.7993 6798.2597 78.3983 -67787.1939 -592.1358 0.0000 0.0000 22126.2504 -27114.0394 312.6772 -49240.2898 -26935.2772 309.6778 -9.8390 -7.4247 309579.2063 14.9587 14.3309 LDB: ============= START OF LOAD BALANCING ============== 20345.2 LDB: ============== END OF LOAD BALANCING =============== 20345.2 LDB: =============== DONE WITH MIGRATION ================ 20345.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20345.6 LDB: Largest compute 104 load 0.038794 is 12.9% of average load 0.300852 LDB: Average compute 0.011338 is 3.8% of average load 0.300852 LDB: TIME 20345.6 LOAD: AVG 0.300852 MAX 0.325969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20345.6 LOAD: AVG 0.300852 MAX 0.325969 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20345.6 LOAD: AVG 0.300852 MAX 0.317963 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20345.6 LDB: =============== DONE WITH MIGRATION ================ 20345.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43431000 631.559 -423.662 -184.091 -423.662 70.4213 459.349 -184.091 459.349 166.293 GPRESSURE: 43431000 583.683 -375.74 -330.204 -430.286 166.577 328.134 4.73446 331.458 104.638 PRESSAVG: 43431000 10.7689 3.29078 -5.78006 3.29078 -42.605 23.7695 -5.78006 23.7695 -29.6973 GPRESSAVG: 43431000 10.0996 2.4353 -7.50127 5.02077 -44.7104 25.5179 -4.99118 20.8219 -28.5689 TIMING: 43431000 CPU: 20344.2, 0.00895748/step Wall: 20344.2, 0.00895748/step, 16.3449 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43431000 1834.1656 10371.4586 6841.4304 82.2723 -67602.9776 -735.3497 0.0000 0.0000 21978.0619 -27230.9384 310.5831 -49209.0004 -27052.8018 311.2497 289.4244 284.9661 311344.5885 -20.5111 -21.0599 PRESSURE: 43431500 191.118 -30.7844 -336.727 -30.7844 191.2 394.745 -336.727 394.745 41.3365 GPRESSURE: 43431500 103.178 -167.945 -320.974 53.7979 195.713 347.864 -143.62 407.184 120.421 PRESSAVG: 43431500 -39.7844 30.6189 -11.1869 30.6189 -8.2496 43.7905 -11.1869 43.7905 -12.2513 GPRESSAVG: 43431500 -39.5207 32.2769 -8.71291 29.6152 -7.62944 42.8341 -12.4178 44.2812 -13.8132 TIMING: 43431500 CPU: 20348.7, 0.00896313/step Wall: 20348.7, 0.00896313/step, 16.354 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43431500 1844.6733 10421.1953 6811.8644 70.5057 -67558.2116 -687.9906 0.0000 0.0000 21892.9449 -27205.0185 309.3803 -49097.9634 -27027.6437 309.8523 141.2182 139.7708 311090.4715 -20.0951 -20.3211 PRESSURE: 43432000 260.452 92.5747 -22.1776 92.5747 276.01 -105.017 -22.1776 -105.017 -99.1274 GPRESSURE: 43432000 342.207 1.70781 26.1256 151.31 381.109 -65.096 -27.5977 17.4946 -157.169 PRESSAVG: 43432000 -18.2912 -35.1482 -28.5835 -35.1482 40.078 28.5206 -28.5835 28.5206 17.8133 GPRESSAVG: 43432000 -17.4013 -33.8331 -28.8238 -35.7348 39.9782 27.5149 -29.8202 28.5896 17.0102 TIMING: 43432000 CPU: 20353.2, 0.00893258/step Wall: 20353.2, 0.00893258/step, 16.297 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43432000 1843.3277 10328.0175 6850.1810 91.6574 -67977.8497 -481.4491 0.0000 0.0000 21937.4018 -27408.7133 310.0085 -49346.1151 -27243.0025 309.7609 145.7782 188.7160 311067.0027 13.2001 13.1957 PRESSURE: 43432500 244.56 92.8466 184.45 92.8466 -5.44749 63.2123 184.45 63.2123 -108.847 GPRESSURE: 43432500 210.326 131.973 180.647 187.629 0.7276 283.984 154.758 -285.381 -51.945 PRESSAVG: 43432500 10.1959 11.4603 51.5374 11.4603 5.77713 -41.4334 51.5374 -41.4334 -14.7025 GPRESSAVG: 43432500 7.9033 12.3302 49.9087 12.0208 5.7063 -40.6569 51.3549 -42.6461 -16.6042 TIMING: 43432500 CPU: 20357.6, 0.00892898/step Wall: 20357.6, 0.00892898/step, 16.2892 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43432500 1848.6071 10433.6266 6835.5615 69.5200 -67694.2350 -595.5919 0.0000 0.0000 21724.2050 -27378.3068 306.9957 -49102.5118 -27201.2485 309.4184 43.4218 53.0362 311190.8311 0.4235 -0.9982 LDB: ============= START OF LOAD BALANCING ============== 20359.6 LDB: ============== END OF LOAD BALANCING =============== 20359.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20359.6 LDB: ============= START OF LOAD BALANCING ============== 20359.9 LDB: Largest compute 2528 load 0.039321 is 13.1% of average load 0.300637 LDB: Average compute 0.011318 is 3.8% of average load 0.300637 LDB: TIME 20359.9 LOAD: AVG 0.300637 MAX 0.324012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20359.9 LOAD: AVG 0.300637 MAX 0.324012 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20359.9 LOAD: AVG 0.300637 MAX 0.318665 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20359.9 LDB: =============== DONE WITH MIGRATION ================ 20359.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43433000 46.5626 -79.5594 -198.605 -79.5594 -124.172 133.841 -198.605 133.841 342.056 GPRESSURE: 43433000 77.5897 -47.7956 -300.48 -201.092 -152.452 140.414 -252.103 1.71352 340.708 PRESSAVG: 43433000 64.7215 9.07627 63.9232 9.07627 -97.5059 9.94804 63.9232 9.94804 -5.61282 GPRESSAVG: 43433000 66.0232 9.18848 62.9404 8.576 -97.2078 9.55488 61.9592 11.3409 -3.88171 TIMING: 43433000 CPU: 20362.1, 0.00899514/step Wall: 20362.1, 0.00899514/step, 16.4086 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43433000 1866.8642 10255.1754 6796.4622 91.0838 -67528.3801 -786.3006 0.0000 0.0000 21899.2266 -27405.8686 309.4690 -49305.0952 -27227.2302 308.5117 88.1491 88.6152 312014.0740 -12.7991 -11.6888 PRESSURE: 43433500 267.449 -236.414 280.478 -236.414 -105.794 -53.0894 280.478 -53.0894 -140.039 GPRESSURE: 43433500 326.443 -146.204 294.717 -150.117 -100.866 1.14188 263.402 -223.744 -135.416 PRESSAVG: 43433500 71.9287 4.82377 30.9759 4.82377 -66.348 49.4247 30.9759 49.4247 33.4298 GPRESSAVG: 43433500 72.6798 1.78532 31.4477 5.03903 -65.9608 51.5296 33.146 49.9045 33.3563 TIMING: 43433500 CPU: 20366.6, 0.00893926/step Wall: 20366.6, 0.00893926/step, 16.3055 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43433500 1807.4700 10248.9406 6834.5887 89.1588 -67755.9982 -618.1390 0.0000 0.0000 22034.0402 -27359.9390 311.3741 -49393.9792 -27179.9436 309.0027 7.2053 30.0537 309939.8720 13.0035 13.3584 PRESSURE: 43434000 16.5184 -78.4597 132.527 -78.4597 -82.4012 -97.9154 132.527 -97.9154 507.541 GPRESSURE: 43434000 64.5194 -94.8501 93.2896 16.4868 20.2177 -56.7369 290.984 -133.504 452.083 PRESSAVG: 43434000 6.04448 3.11197 38.4137 3.11197 -27.8218 -48.5089 38.4137 -48.5089 31.9387 GPRESSAVG: 43434000 4.48687 4.15563 40.3479 2.73563 -27.4216 -48.8302 37.0578 -46.4235 32.2594 TIMING: 43434000 CPU: 20371.1, 0.00905518/step Wall: 20371.1, 0.00905518/step, 16.5156 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43434000 1863.5536 10210.3325 6781.4983 77.7932 -67665.1143 -698.2516 0.0000 0.0000 21982.6599 -27447.5285 310.6481 -49430.1883 -27272.7426 309.9476 147.2193 178.9401 312062.0448 3.3871 3.1082 LDB: ============= START OF LOAD BALANCING ============== 20374 LDB: ============== END OF LOAD BALANCING =============== 20374 LDB: =============== DONE WITH MIGRATION ================ 20374 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20374.3 LDB: Largest compute 2528 load 0.038237 is 12.7% of average load 0.301923 LDB: Average compute 0.011372 is 3.8% of average load 0.301923 LDB: TIME 20374.3 LOAD: AVG 0.301923 MAX 0.326121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20374.3 LOAD: AVG 0.301923 MAX 0.326121 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20374.3 LOAD: AVG 0.301923 MAX 0.31932 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20374.3 LDB: =============== DONE WITH MIGRATION ================ 20374.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43434500 -707.731 138.305 347.363 138.305 -517.787 87.6771 347.363 87.6771 -22.8949 GPRESSURE: 43434500 -680.941 325.027 290.987 221.27 -381.615 69.1656 146.353 -138.221 -102.272 PRESSAVG: 43434500 -15.4533 26.9263 15.6673 26.9263 20.9224 58.1579 15.6673 58.1579 -12.4395 GPRESSAVG: 43434500 -13.6041 25.5428 15.7084 28.6214 21.6253 57.0623 16.2381 59.084 -15.4346 TIMING: 43434500 CPU: 20375.6, 0.00899163/step Wall: 20375.6, 0.00899163/step, 16.3985 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43434500 1849.1483 10372.8072 6868.8353 72.3613 -67801.8117 -708.6318 0.0000 0.0000 21891.3479 -27455.9436 309.3577 -49347.2915 -27289.9769 309.4510 -416.1377 -388.2761 311513.3967 -2.3235 -2.4711 WRITING COORDINATES TO DCD FILE AT STEP 43435000 WRITING COORDINATES TO RESTART FILE AT STEP 43435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43435000 341.543 206.365 213.432 206.365 484.465 -36.3439 213.432 -36.3439 -374.641 GPRESSURE: 43435000 271.728 42.1674 317.27 193.974 448.428 -35.6464 -12.587 89.9984 -220.467 PRESSAVG: 43435000 9.21023 47.008 -19.414 47.008 37.9096 2.73221 -19.414 2.73221 -11.1272 GPRESSAVG: 43435000 8.69429 48.329 -19.6077 47.255 37.0468 3.90939 -19.2141 1.68227 -8.21694 TIMING: 43435000 CPU: 20380.1, 0.00894691/step Wall: 20380.1, 0.00894691/step, 16.3157 hours remaining, 3726.070312 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: 43435000 1884.6382 10365.1892 6903.5425 74.7874 -67952.8622 -514.5088 0.0000 0.0000 21921.1164 -27318.0973 309.7784 -49239.2136 -27145.6403 309.9437 150.4556 166.5629 310411.5523 11.9976 12.5080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43435000 PRESSURE: 43435500 231.49 110.602 -196.225 110.602 1040.71 108.907 -196.225 108.907 462.524 GPRESSURE: 43435500 272.133 262.302 -147.619 92.3187 981.522 6.43042 13.1171 -89.3791 491.749 PRESSAVG: 43435500 47.4215 21.899 3.70726 21.899 -0.390225 -5.23088 3.70726 -5.23088 -5.2656 GPRESSAVG: 43435500 47.6347 23.0673 5.36581 21.3069 0.374563 -5.04927 3.23358 -3.9403 -5.27276 TIMING: 43435500 CPU: 20384.6, 0.00905351/step Wall: 20384.6, 0.00905351/step, 16.5088 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43435500 1851.2007 10241.2367 6864.0659 83.0382 -67917.9686 -333.4032 0.0000 0.0000 21984.2203 -27227.6100 310.6701 -49211.8302 -27046.4880 310.3006 578.2405 581.8011 311739.2271 13.9219 14.2455 LDB: ============= START OF LOAD BALANCING ============== 20388.3 LDB: ============== END OF LOAD BALANCING =============== 20388.3 LDB: =============== DONE WITH MIGRATION ================ 20388.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20388.7 LDB: Largest compute 2501 load 0.037190 is 12.4% of average load 0.300346 LDB: Average compute 0.011294 is 3.8% of average load 0.300346 LDB: TIME 20388.7 LOAD: AVG 0.300346 MAX 0.325164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20388.7 LOAD: AVG 0.300346 MAX 0.325164 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20388.7 LOAD: AVG 0.300346 MAX 0.317079 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20388.7 LDB: =============== DONE WITH MIGRATION ================ 20388.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43436000 -65.6843 57.8348 -282.19 57.8348 -202.353 456.627 -282.19 456.627 393.21 GPRESSURE: 43436000 -63.7693 -51.7019 -345.801 74.1873 -18.9331 417.927 -175.031 414.069 312.403 PRESSAVG: 43436000 -65.9998 53.4405 -39.9414 53.4405 13.8033 13.8199 -39.9414 13.8199 -21.2504 GPRESSAVG: 43436000 -65.2234 53.0813 -38.9219 53.2511 12.8336 13.2631 -38.873 14.449 -21.7567 TIMING: 43436000 CPU: 20389.1, 0.0089882/step Wall: 20389.1, 0.0089882/step, 16.3885 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43436000 1878.2702 10345.4234 6859.0375 88.1649 -67719.7724 -654.6577 0.0000 0.0000 21863.7787 -27339.7555 308.9681 -49203.5341 -27167.0252 309.4479 41.7242 76.5669 311959.7464 -24.4823 -24.7155 PRESSURE: 43436500 -154.284 202.766 -162.996 202.766 351.78 308.685 -162.996 308.685 69.0206 GPRESSURE: 43436500 -299.224 23.57 -28.0429 177.219 457.805 135.174 -71.2406 395.337 93.7565 PRESSAVG: 43436500 -11.7821 60.2429 -59.0748 60.2429 31.4895 14.2336 -59.0748 14.2336 2.86341 GPRESSAVG: 43436500 -12.1956 59.9891 -59.7137 58.3199 32.7197 13.7779 -59.1147 14.7971 3.52144 TIMING: 43436500 CPU: 20393.6, 0.0090865/step Wall: 20393.6, 0.0090865/step, 16.5665 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43436500 1844.8412 10490.3794 6853.3608 82.2636 -67610.2697 -738.3683 0.0000 0.0000 21938.5300 -27139.2630 310.0244 -49077.7930 -26961.2329 310.8563 88.8390 84.1126 309801.0895 7.5236 8.0152 PRESSURE: 43437000 -342.894 -97.8289 443.648 -97.8289 -54.4563 -93.7595 443.648 -93.7595 231.478 GPRESSURE: 43437000 -371.36 31.3271 390.014 -192.25 -49.4493 -153.481 168.067 -12.0132 288.221 PRESSAVG: 43437000 -73.8301 11.6471 -17.8019 11.6471 62.2041 -44.7794 -17.8019 -44.7794 -6.90109 GPRESSAVG: 43437000 -73.2389 12.25 -18.4657 10.9977 63.0477 -45.5271 -16.1719 -44.5723 -8.01159 TIMING: 43437000 CPU: 20398.1, 0.00897127/step Wall: 20398.1, 0.00897127/step, 16.3551 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43437000 1906.9176 10425.2760 6874.9653 91.0573 -67662.2129 -662.1141 0.0000 0.0000 21870.7233 -27155.3876 309.0662 -49026.1109 -26985.2009 310.9301 -55.2908 -44.1963 310695.5281 -6.1757 -6.0676 LDB: ============= START OF LOAD BALANCING ============== 20402.8 LDB: ============== END OF LOAD BALANCING =============== 20402.8 LDB: =============== DONE WITH MIGRATION ================ 20402.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20403.1 LDB: Largest compute 2510 load 0.038954 is 12.9% of average load 0.301181 LDB: Average compute 0.011328 is 3.8% of average load 0.301181 LDB: TIME 20403.1 LOAD: AVG 0.301181 MAX 0.324355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20403.1 LOAD: AVG 0.301181 MAX 0.324355 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20403.1 LOAD: AVG 0.301181 MAX 0.319242 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20403.1 LDB: =============== DONE WITH MIGRATION ================ 20403.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43437500 81.2253 -39.96 -21.7814 -39.96 -10.5471 37.7515 -21.7814 37.7515 363.74 GPRESSURE: 43437500 -12.104 -101.282 13.6743 -208.285 261.114 21.8799 -51.3453 90.9908 250.09 PRESSAVG: 43437500 -12.7346 61.8953 -69.5401 61.8953 25.8631 -34.1161 -69.5401 -34.1161 -18.02 GPRESSAVG: 43437500 -10.8367 61.6324 -70.0329 63.5964 26.1797 -31.234 -70.531 -36.3642 -17.5465 TIMING: 43437500 CPU: 20402.6, 0.0089518/step Wall: 20402.6, 0.0089518/step, 16.3184 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43437500 1852.1374 10389.4626 6819.9536 80.8909 -67700.8558 -701.3558 0.0000 0.0000 21860.1213 -27399.6457 308.9164 -49259.7671 -27228.0388 309.8692 144.8060 166.3669 310586.4201 -1.6305 -0.7345 PRESSURE: 43438000 -33.1547 61.5849 264.789 61.5849 -321.487 39.523 264.789 39.523 -147.219 GPRESSURE: 43438000 23.6082 44.0582 388.345 264.649 -222.417 9.58462 81.9287 -136.263 -221.203 PRESSAVG: 43438000 -10.5286 39.2876 -77.5335 39.2876 2.19867 -6.66935 -77.5335 -6.66935 7.736 GPRESSAVG: 43438000 -10.5905 40.551 -77.8993 40.6775 2.38523 -7.56031 -78.0152 -5.92668 7.04381 TIMING: 43438000 CPU: 20407.1, 0.00897924/step Wall: 20407.1, 0.00897924/step, 16.3672 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43438000 1894.4510 10194.0104 6767.6414 81.3885 -67856.4780 -650.2951 0.0000 0.0000 22121.5814 -27447.7004 312.6112 -49569.2818 -27268.5591 309.7944 -167.2867 -140.0041 311199.6212 -0.1980 -0.3872 PRESSURE: 43438500 374.74 -153.43 34.4336 -153.43 -311.61 144.97 34.4336 144.97 136.241 GPRESSURE: 43438500 263.197 -125.103 -18.9717 70.5938 -245.971 188.571 -182.348 -35.3697 259.992 PRESSAVG: 43438500 28.2313 -50.3104 13.0172 -50.3104 25.615 32.8655 13.0172 32.8655 8.24809 GPRESSAVG: 43438500 29.7631 -52.0511 14.621 -52.45 26.5657 32.5607 11.5197 33.0637 8.23269 TIMING: 43438500 CPU: 20411.6, 0.00894535/step Wall: 20411.6, 0.00894535/step, 16.3041 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43438500 1907.6956 10285.4696 6923.5810 81.3925 -67516.2735 -685.2193 0.0000 0.0000 21939.4351 -27063.9190 310.0372 -49003.3541 -26893.2015 309.7927 66.4568 92.4061 311164.5142 20.6981 21.5205 LDB: ============= START OF LOAD BALANCING ============== 20417.1 LDB: ============== END OF LOAD BALANCING =============== 20417.1 LDB: =============== DONE WITH MIGRATION ================ 20417.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20417.5 LDB: Largest compute 2597 load 0.038992 is 13.0% of average load 0.300552 LDB: Average compute 0.011324 is 3.8% of average load 0.300552 LDB: TIME 20417.5 LOAD: AVG 0.300552 MAX 0.322045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20417.5 LOAD: AVG 0.300552 MAX 0.322045 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20417.5 LOAD: AVG 0.300552 MAX 0.318443 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20417.5 LDB: =============== DONE WITH MIGRATION ================ 20417.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43439000 9.71941 29.4605 353.634 29.4605 -404.853 -209.829 353.634 -209.829 -618.271 GPRESSURE: 43439000 117.583 161.142 347.655 -24.2981 -553.453 9.99348 208.706 -89.6788 -531.646 PRESSAVG: 43439000 -11.2938 -6.84541 7.80631 -6.84541 -21.7576 -12.2756 7.80631 -12.2756 -13.8673 GPRESSAVG: 43439000 -10.6482 -5.77904 8.38313 -7.2081 -22.07 -11.3325 8.87185 -11.2472 -15.1455 TIMING: 43439000 CPU: 20416.1, 0.00903413/step Wall: 20416.1, 0.00903413/step, 16.4647 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43439000 1879.2166 10428.5264 6902.9696 83.1966 -67793.1732 -567.7775 0.0000 0.0000 21966.6114 -27100.4301 310.4213 -49067.0415 -26927.4368 310.9179 -337.8015 -322.5057 310793.4422 -15.6396 -15.9546 PRESSURE: 43439500 -316.206 143.798 -137.971 143.798 -457.291 278.472 -137.971 278.472 -491.5 GPRESSURE: 43439500 47.1281 -3.55685 -362.398 94.5863 -638.746 282.425 -126.47 262.37 -575.791 PRESSAVG: 43439500 -0.893697 54.4012 -21.861 54.4012 4.98725 26.1576 -21.861 26.1576 -10.4191 GPRESSAVG: 43439500 -3.04535 54.398 -22.154 54.6588 6.49137 24.8588 -20.7056 25.8364 -10.3501 TIMING: 43439500 CPU: 20420.6, 0.00898568/step Wall: 20420.6, 0.00898568/step, 16.3752 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43439500 1875.7484 10261.2837 6861.9695 84.8520 -67501.4695 -791.9826 0.0000 0.0000 21859.7482 -27349.8504 308.9111 -49209.5985 -27183.2024 310.2044 -421.6654 -389.1364 310371.3926 -2.1085 -2.3014 WRITING COORDINATES TO DCD FILE AT STEP 43440000 WRITING COORDINATES TO RESTART FILE AT STEP 43440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43440000 -364.248 83.8073 -195.024 83.8073 -221.417 -2.22603 -195.024 -2.22603 1.35558 GPRESSURE: 43440000 -220.916 -125.262 -251.225 107.465 -204.795 121.711 -99.381 -60.5405 -149.287 PRESSAVG: 43440000 18.8339 20.4005 -25.5543 20.4005 -27.526 113.591 -25.5543 113.591 3.87 GPRESSAVG: 43440000 19.5382 19.6664 -23.5259 17.4838 -27.6474 113.297 -27.6063 113.826 5.31736 TIMING: 43440000 CPU: 20425.1, 0.00897165/step Wall: 20425.1, 0.00897165/step, 16.3483 hours remaining, 3726.070312 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: 43440000 1889.2543 10409.3162 6852.8664 89.5147 -67577.9497 -857.4283 0.0000 0.0000 21684.7886 -27509.6379 306.4387 -49194.4264 -27337.7522 308.3589 -194.7699 -191.6658 312584.2682 -1.6074 -0.9306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43440000 PRESSURE: 43440500 107.624 112.139 -33.9278 112.139 235.463 221.762 -33.9278 221.762 47.2602 GPRESSURE: 43440500 196.754 -127.925 -170.735 182.402 170.298 418.3 229.902 205.645 34.9882 PRESSAVG: 43440500 24.828 18.6301 -6.24861 18.6301 26.7543 -10.2847 -6.24861 -10.2847 0.0807051 GPRESSAVG: 43440500 23.702 18.4643 -5.55465 18.8474 27.1651 -11.3876 -6.46606 -10.6082 -0.752576 TIMING: 43440500 CPU: 20429.5, 0.00895296/step Wall: 20429.5, 0.00895296/step, 16.313 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43440500 1870.7389 10235.9744 6852.9086 80.9190 -67928.5472 -408.2197 0.0000 0.0000 21850.1061 -27446.1200 308.7749 -49296.2260 -27265.0990 308.9858 130.1158 134.0134 312019.5969 17.2210 16.7048 LDB: ============= START OF LOAD BALANCING ============== 20431.5 LDB: ============== END OF LOAD BALANCING =============== 20431.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20431.5 LDB: ============= START OF LOAD BALANCING ============== 20431.8 LDB: Largest compute 101 load 0.038796 is 12.9% of average load 0.300517 LDB: Average compute 0.011294 is 3.8% of average load 0.300517 LDB: TIME 20431.9 LOAD: AVG 0.300517 MAX 0.323816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20431.9 LOAD: AVG 0.300517 MAX 0.323816 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20431.9 LOAD: AVG 0.300517 MAX 0.318541 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20431.9 LDB: =============== DONE WITH MIGRATION ================ 20431.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43441000 -704.239 252.184 241.216 252.184 -321.459 40.3297 241.216 40.3297 21.2825 GPRESSURE: 43441000 -564.727 131.446 454.723 214.983 -467.475 16.1389 47.8342 -46.7257 5.82041 PRESSAVG: 43441000 29.4261 37.5623 -9.74898 37.5623 -93.4934 45.6564 -9.74898 45.6564 42.8024 GPRESSAVG: 43441000 31.4333 39.6664 -9.38951 36.6234 -92.969 45.4285 -7.97216 47.2455 41.6149 TIMING: 43441000 CPU: 20434, 0.00898765/step Wall: 20434, 0.00898765/step, 16.375 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43441000 1850.5816 10285.9124 6882.2700 82.3385 -67908.0862 -466.0702 0.0000 0.0000 21933.3933 -27339.6607 309.9519 -49273.0539 -27166.9822 308.8703 -334.8051 -342.1271 310935.7701 -7.0883 -6.6402 PRESSURE: 43441500 -70.521 -168.703 -600.371 -168.703 0.950142 114.065 -600.371 114.065 734.116 GPRESSURE: 43441500 73.3261 -365.599 -536.073 136.216 -29.3427 65.0443 -447.617 -15.0483 768.659 PRESSAVG: 43441500 -22.3347 -14.5165 -65.8737 -14.5165 2.80003 53.3697 -65.8737 53.3697 10.2522 GPRESSAVG: 43441500 -22.2198 -14.7665 -64.6425 -12.75 1.83199 53.4372 -65.3539 53.1462 9.50042 TIMING: 43441500 CPU: 20438.5, 0.00893853/step Wall: 20438.5, 0.00893853/step, 16.2843 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43441500 1834.5934 10336.8102 6863.6747 88.1039 -67791.6226 -577.0519 0.0000 0.0000 21772.7367 -27472.7555 307.6815 -49245.4923 -27305.3588 309.3544 221.5151 270.8807 310724.2176 -3.0941 -3.6291 PRESSURE: 43442000 22.074 201.613 77.3203 201.613 -77.8028 6.23594 77.3203 6.23594 -149.541 GPRESSURE: 43442000 9.70761 71.7311 150.744 364.913 -184.783 85.5275 -161.603 -73.7298 5.64655 PRESSAVG: 43442000 -0.25073 11.7304 -46.6664 11.7304 81.1058 14.0648 -46.6664 14.0648 -4.26711 GPRESSAVG: 43442000 -1.05186 11.5678 -47.06 11.2742 82.553 12.6859 -45.8323 14.5191 -6.16557 TIMING: 43442000 CPU: 20443, 0.00896739/step Wall: 20443, 0.0089674/step, 16.3356 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43442000 1921.5225 10292.0023 6837.5516 77.8848 -67878.8873 -629.0092 0.0000 0.0000 22014.9105 -27364.0247 311.1038 -49378.9353 -27193.2364 309.9327 -68.4231 -56.4763 309127.1314 25.5293 25.1119 LDB: ============= START OF LOAD BALANCING ============== 20445.8 LDB: ============== END OF LOAD BALANCING =============== 20445.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20445.9 LDB: ============= START OF LOAD BALANCING ============== 20446.2 LDB: Largest compute 280 load 0.039884 is 13.2% of average load 0.302261 LDB: Average compute 0.011363 is 3.8% of average load 0.302261 LDB: TIME 20446.2 LOAD: AVG 0.302261 MAX 0.331138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20446.2 LOAD: AVG 0.302261 MAX 0.331138 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20446.2 LOAD: AVG 0.302261 MAX 0.31959 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20446.2 LDB: =============== DONE WITH MIGRATION ================ 20446.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43442500 -866.347 -345.021 -62.4184 -345.021 233.72 -204.559 -62.4184 -204.559 -238.695 GPRESSURE: 43442500 -697.553 -266.178 -0.130381 -285.481 214.543 -139.442 82.328 151.908 -362.414 PRESSAVG: 43442500 -61.3958 -17.6926 6.89045 -17.6926 98.6844 -21.9667 6.89045 -21.9667 14.1582 GPRESSAVG: 43442500 -60.0094 -16.2396 10.0254 -18.4769 100.084 -20.817 5.31915 -20.2441 14.6894 TIMING: 43442500 CPU: 20447.5, 0.00906232/step Wall: 20447.5, 0.00906232/step, 16.5073 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43442500 1896.8084 10420.8073 6891.2039 95.2244 -67927.7829 -621.8929 0.0000 0.0000 21949.4275 -27296.2044 310.1784 -49245.6319 -27128.3332 309.8736 -290.4406 -281.8079 310921.7839 17.1489 18.2548 PRESSURE: 43443000 -599.075 10.4724 0.374989 10.4724 124.48 204.416 0.374989 204.416 173.954 GPRESSURE: 43443000 -555.128 12.598 -88.595 -153.057 152.915 316.414 -210.343 261.188 210.92 PRESSAVG: 43443000 -112.189 -30.258 -46.8068 -30.258 103.167 62.3123 -46.8068 62.3123 -19.625 GPRESSAVG: 43443000 -111.673 -29.1045 -47.0543 -31.5929 103.718 63.7517 -45.9417 63.7814 -19.9608 TIMING: 43443000 CPU: 20452.1, 0.00910296/step Wall: 20452.1, 0.00910296/step, 16.58 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43443000 1886.3867 10231.1050 6937.5423 88.1940 -67893.2369 -633.9667 0.0000 0.0000 21959.0955 -27424.8801 310.3151 -49383.9756 -27246.9836 309.4643 -100.2137 -63.7642 311061.6067 -9.5488 -9.3050 PRESSURE: 43443500 -719.532 104.17 140.283 104.17 -266.573 362.955 140.283 362.955 -571.646 GPRESSURE: 43443500 -786.703 48.4878 120.803 -156.809 -100.938 334.555 271.539 108.603 -551.097 PRESSAVG: 43443500 -61.2662 -5.12193 -26.4719 -5.12193 93.7049 75.3697 -26.4719 75.3697 22.5401 GPRESSAVG: 43443500 -62.7349 -5.78934 -26.6806 -4.50437 93.2324 75.8985 -25.7495 73.4024 24.0191 TIMING: 43443500 CPU: 20456.6, 0.00904696/step Wall: 20456.6, 0.00904696/step, 16.4768 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43443500 1902.1284 10431.7810 6854.5313 92.3455 -67840.6871 -613.1334 0.0000 0.0000 21853.1464 -27319.8880 308.8178 -49173.0344 -27149.8800 309.3805 -519.2503 -479.5792 310837.2047 18.3262 18.1722 LDB: ============= START OF LOAD BALANCING ============== 20460.3 LDB: ============== END OF LOAD BALANCING =============== 20460.3 LDB: =============== DONE WITH MIGRATION ================ 20460.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20460.7 LDB: Largest compute 2616 load 0.038726 is 12.9% of average load 0.300419 LDB: Average compute 0.011375 is 3.8% of average load 0.300419 LDB: TIME 20460.7 LOAD: AVG 0.300419 MAX 0.32808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20460.7 LOAD: AVG 0.300419 MAX 0.32808 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20460.7 LOAD: AVG 0.300419 MAX 0.318362 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20460.7 LDB: =============== DONE WITH MIGRATION ================ 20460.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43444000 545.576 -478.981 139.582 -478.981 -292.175 -135.39 139.582 -135.39 -99.1317 GPRESSURE: 43444000 543.934 -254.587 189.452 -630.448 -144.911 -132.397 107.491 -191.891 -109.647 PRESSAVG: 43444000 -74.678 -1.59486 9.22925 -1.59486 55.7434 27.7545 9.22925 27.7545 -11.682 GPRESSAVG: 43444000 -74.9573 -0.447441 8.91424 -1.01609 54.6727 25.7613 9.84971 29.2344 -12.0302 TIMING: 43444000 CPU: 20461.1, 0.00903008/step Wall: 20461.1, 0.00903008/step, 16.4448 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43444000 1874.4198 10352.4282 6935.3188 74.6911 -67740.2533 -664.3869 0.0000 0.0000 21920.0688 -27247.7135 309.7636 -49167.7823 -27071.8086 310.5805 51.4230 96.4586 310559.2939 -10.2055 -10.7716 PRESSURE: 43444500 -143.296 -291.973 313.709 -291.973 -492.617 -51.5888 313.709 -51.5888 221.716 GPRESSURE: 43444500 -353.031 -350.166 347.773 -88.5437 -256.856 -231.305 496.55 -111.976 277.515 PRESSAVG: 43444500 -42.8411 -66.1045 2.80609 -66.1045 51.4227 -0.740955 2.80609 -0.740954 0.0216167 GPRESSAVG: 43444500 -42.9787 -65.5113 0.981234 -67.9358 52.5287 0.0983532 2.80496 -3.18202 1.88909 TIMING: 43444500 CPU: 20465.6, 0.00894189/step Wall: 20465.6, 0.00894189/step, 16.2829 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43444500 1912.2642 10474.3059 6862.2190 79.2392 -67809.0481 -680.2806 0.0000 0.0000 21833.0875 -27328.2129 308.5344 -49161.3004 -27159.2891 310.9895 -138.0657 -110.7909 309896.1409 2.8677 3.8130 WRITING COORDINATES TO DCD FILE AT STEP 43445000 WRITING COORDINATES TO RESTART FILE AT STEP 43445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43445000 -138.647 -54.3681 -261.587 -54.3681 377.381 58.8822 -261.587 58.8822 665.426 GPRESSURE: 43445000 -111.123 4.85841 -403.226 -26.861 384.651 47.349 -168.418 225.838 687.527 PRESSAVG: 43445000 -85.9592 0.591024 10.1941 0.591024 70.8174 -28.9891 10.1941 -28.9891 -11.3279 GPRESSAVG: 43445000 -85.0707 1.06297 11.8752 2.02472 70.8767 -28.8624 9.20546 -26.64 -11.8515 TIMING: 43445000 CPU: 20470.1, 0.00903788/step Wall: 20470.1, 0.00903788/step, 16.4565 hours remaining, 3726.070312 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: 43445000 1866.7877 10436.5963 6898.3151 81.9166 -67761.1948 -641.2053 0.0000 0.0000 21923.2865 -27195.4979 309.8090 -49118.7845 -27022.6971 310.3063 301.3866 320.3516 309660.0359 -8.8232 -8.6819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43445000 LDB: ============= START OF LOAD BALANCING ============== 20474.8 LDB: ============== END OF LOAD BALANCING =============== 20474.8 LDB: =============== DONE WITH MIGRATION ================ 20474.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20475.1 LDB: Largest compute 2510 load 0.039805 is 13.2% of average load 0.301809 LDB: Average compute 0.011382 is 3.8% of average load 0.301809 LDB: TIME 20475.1 LOAD: AVG 0.301809 MAX 0.332781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20475.1 LOAD: AVG 0.301809 MAX 0.332781 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20475.1 LOAD: AVG 0.301809 MAX 0.319709 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20475.1 LDB: =============== DONE WITH MIGRATION ================ 20475.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43445500 -186.437 -189.601 142.017 -189.601 352.461 289.556 142.017 289.556 196.166 GPRESSURE: 43445500 -124.364 -27.953 87.0304 -67.9624 349.948 215.078 249.906 354.81 133.085 PRESSAVG: 43445500 -40.417 -32.3866 0.957019 -32.3866 39.3104 2.79121 0.957019 2.79121 -37.0249 GPRESSAVG: 43445500 -42.9314 -31.2024 -0.266513 -30.9976 38.5985 3.22516 -0.123231 1.40748 -36.5869 TIMING: 43445500 CPU: 20474.6, 0.00906906/step Wall: 20474.6, 0.00906906/step, 16.512 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43445500 1878.9194 10474.1996 6924.8493 86.8080 -67985.0332 -529.7887 0.0000 0.0000 21935.3210 -27214.7246 309.9791 -49150.0456 -27040.6143 311.7573 120.7300 119.5562 310444.5830 -12.7105 -13.6399 PRESSURE: 43446000 33.7066 -88.4083 -264.841 -88.4083 -240.634 109.277 -264.841 109.277 -231.815 GPRESSURE: 43446000 -117.133 -314.599 -343.106 47.563 -165.738 174.264 -183.329 89.2012 -114.003 PRESSAVG: 43446000 -122.497 -1.42424 12.2766 -1.42424 119.587 27.3046 12.2766 27.3046 7.03918 GPRESSAVG: 43446000 -122.784 -0.218298 12.4386 -3.39433 120.329 28.2046 14.772 24.4286 7.67181 TIMING: 43446000 CPU: 20479.1, 0.00898249/step Wall: 20479.1, 0.00898249/step, 16.3531 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43446000 1893.9944 10409.2768 6910.1104 79.7746 -67899.4410 -472.4569 0.0000 0.0000 21868.8849 -27209.8568 309.0403 -49078.7417 -27035.5500 311.3142 -146.2475 -132.2913 311221.8625 1.3763 1.7387 PRESSURE: 43446500 -448.012 49.7442 -129.839 49.7442 -55.0181 61.5434 -129.839 61.5434 508.989 GPRESSURE: 43446500 -336.244 76.5888 -43.5257 40.1905 27.697 27.0811 -12.0067 -75.5865 362.102 PRESSAVG: 43446500 -37.1248 3.47837 40.0939 3.47837 6.06808 16.4249 40.0939 16.4249 27.5353 GPRESSAVG: 43446500 -36.3435 3.54392 41.1691 3.48801 7.05454 15.8547 39.4061 16.1156 26.0552 TIMING: 43446500 CPU: 20483.6, 0.00895139/step Wall: 20483.6, 0.00895139/step, 16.2953 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43446500 1876.2722 10398.1133 6903.8411 90.3690 -67704.9107 -703.0816 0.0000 0.0000 21960.7114 -27178.6853 310.3379 -49139.3967 -27009.7934 310.5602 1.9863 17.8516 310514.3362 -1.1738 -1.0779 LDB: ============= START OF LOAD BALANCING ============== 20489.2 LDB: ============== END OF LOAD BALANCING =============== 20489.2 LDB: =============== DONE WITH MIGRATION ================ 20489.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20489.5 LDB: Largest compute 139 load 0.037711 is 12.5% of average load 0.300634 LDB: Average compute 0.011350 is 3.8% of average load 0.300634 LDB: TIME 20489.5 LOAD: AVG 0.300634 MAX 0.322496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20489.5 LOAD: AVG 0.300634 MAX 0.322496 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20489.5 LOAD: AVG 0.300634 MAX 0.317393 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20489.5 LDB: =============== DONE WITH MIGRATION ================ 20489.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43447000 -177.38 -102.505 -505.33 -102.505 -429.583 118.439 -505.33 118.439 410.44 GPRESSURE: 43447000 -144.375 -175.973 -448.244 -1.47292 -247.858 86.8876 -473.805 45.4645 297.229 PRESSAVG: 43447000 22.4317 -43.7988 14.7844 -43.7988 5.41648 37.768 14.7844 37.768 -7.28654 GPRESSAVG: 43447000 21.9708 -44.396 14.4392 -43.1028 7.4654 36.0534 14.2581 39.5742 -6.16539 TIMING: 43447000 CPU: 20488.1, 0.0090492/step Wall: 20488.1, 0.0090492/step, 16.4721 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43447000 1885.7156 10450.1076 6904.4396 91.5487 -68099.6904 -493.1972 0.0000 0.0000 21964.5766 -27296.4994 310.3925 -49261.0760 -27131.6537 310.1106 -65.5077 -31.6678 310398.7852 6.8539 7.7569 PRESSURE: 43447500 421.529 80.818 120.181 80.818 298.769 -289.03 120.181 -289.03 -105.562 GPRESSURE: 43447500 453.226 94.7786 263.618 16.7284 202.345 -335.217 175.453 -131.156 29.5355 PRESSAVG: 43447500 -44.627 -36.3032 13.0654 -36.3032 -12.8421 22.7232 13.0654 22.7232 2.43209 GPRESSAVG: 43447500 -44.3737 -33.1694 13.3446 -36.722 -12.6298 22.7805 14.5807 25.026 2.70948 TIMING: 43447500 CPU: 20492.6, 0.00899544/step Wall: 20492.6, 0.00899544/step, 16.3729 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43447500 1907.4827 10410.2151 6884.1033 84.4908 -67780.3658 -640.0229 0.0000 0.0000 21875.8503 -27258.2466 309.1387 -49134.0969 -27089.8200 310.3465 204.9118 228.3691 310566.3468 -18.3457 -18.0980 PRESSURE: 43448000 -375.41 -217.934 474.973 -217.934 568.688 -139.959 474.973 -139.959 -164.739 GPRESSURE: 43448000 -420.249 -345.556 428.695 -65.0488 521.247 3.75676 456.918 -244.324 -23.2802 PRESSAVG: 43448000 -82.7649 -2.19024 -22.5704 -2.19024 22.2969 65.6931 -22.5704 65.6931 23.4776 GPRESSAVG: 43448000 -82.3578 -3.61653 -24.6931 -1.17117 20.1068 63.9523 -23.9978 65.6644 23.5504 TIMING: 43448000 CPU: 20497.1, 0.00893609/step Wall: 20497.1, 0.0089361/step, 16.2637 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43448000 1883.3278 10385.0789 6879.4193 79.8115 -67765.2240 -639.8686 0.0000 0.0000 21882.3506 -27295.1044 309.2305 -49177.4550 -27128.7065 310.2083 9.5131 25.9058 310054.2528 -12.3301 -12.9002 PRESSURE: 43448500 659.612 -86.0222 -2.8342 -86.0222 114.121 46.5435 -2.8342 46.5435 -176.555 GPRESSURE: 43448500 812.668 -304.528 32.6817 -123.979 -80.8278 -41.2505 -67.2305 93.7322 -133.047 PRESSAVG: 43448500 -48.6126 35.4088 -56.0122 35.4088 65.595 79.8693 -56.0122 79.8693 -1.8483 GPRESSAVG: 43448500 -47.4811 35.6121 -54.7916 36.8573 65.7278 81.0812 -54.9973 80.108 -2.47462 TIMING: 43448500 CPU: 20501.6, 0.00902779/step Wall: 20501.6, 0.00902779/step, 16.4293 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43448500 1841.8316 10401.8583 6913.5660 74.9578 -67977.2056 -575.5354 0.0000 0.0000 22115.6449 -27204.8824 312.5273 -49320.5273 -27026.8979 310.1013 199.0591 199.5980 310301.8933 5.0447 5.2574 LDB: ============= START OF LOAD BALANCING ============== 20503.5 LDB: ============== END OF LOAD BALANCING =============== 20503.5 LDB: =============== DONE WITH MIGRATION ================ 20503.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20503.9 LDB: Largest compute 2501 load 0.038315 is 12.7% of average load 0.301118 LDB: Average compute 0.011368 is 3.8% of average load 0.301118 LDB: TIME 20503.9 LOAD: AVG 0.301118 MAX 0.320516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20503.9 LOAD: AVG 0.301118 MAX 0.320516 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20503.9 LOAD: AVG 0.301118 MAX 0.317163 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20503.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20503.9 PRESSURE: 43449000 -16.6436 153.284 -64.5899 153.284 377.74 -68.0835 -64.5899 -68.0835 -142.551 GPRESSURE: 43449000 -23.3046 -19.1019 26.8799 109.059 301.98 -159.035 62.7777 71.581 -7.55387 PRESSAVG: 43449000 30.9722 45.3138 -53.0557 45.3138 -9.5739 49.8873 -53.0557 49.8873 16.6045 GPRESSAVG: 43449000 30.3777 47.7345 -53.7555 42.5345 -10.0034 48.5252 -51.5774 50.2403 18.008 TIMING: 43449000 CPU: 20506.1, 0.00893018/step Wall: 20506.1, 0.00893018/step, 16.2504 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43449000 1866.0010 10298.5021 6885.1038 80.2005 -67893.4470 -682.1075 0.0000 0.0000 22038.6090 -27407.1382 311.4387 -49445.7473 -27223.3557 310.5343 72.8485 90.3740 310895.1463 12.6676 12.7941 PRESSURE: 43449500 347.432 73.4019 216.808 73.4019 162.74 -48.8302 216.808 -48.8302 16.535 GPRESSURE: 43449500 401.41 147.063 109.806 62.951 142.286 19.1305 384.798 -217.162 -12.7615 PRESSAVG: 43449500 52.2951 5.14525 -1.82893 5.14525 -31.233 31.8358 -1.82893 31.8358 28.7445 GPRESSAVG: 43449500 51.1106 4.32544 -2.92911 6.59731 -30.98 33.5663 -2.84258 33.4077 27.1123 TIMING: 43449500 CPU: 20510.5, 0.00888941/step Wall: 20510.5, 0.00888941/step, 16.175 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43449500 1909.4817 10227.2301 6848.4980 75.8684 -68035.3078 -561.1686 0.0000 0.0000 21910.3403 -27625.0579 309.6261 -49535.3983 -27446.3677 309.5206 175.5691 176.9782 311210.1237 16.6022 15.7476 PRESSURE: 43450000 -441.804 -419.499 -26.9337 -419.499 -222.618 -191.827 -26.9337 -191.827 -447.111 GPRESSURE: 43450000 -332.789 -257.749 110.664 -471.808 -243.727 -161.162 365.703 -60.2508 -492.311 PRESSAVG: 43450000 32.364 6.90537 15.028 6.90537 -27.6243 19.954 15.028 19.954 1.33624 GPRESSAVG: 43450000 29.8377 6.46233 14.7945 4.43518 -29.5166 19.4626 14.9849 20.334 3.01687 TIMING: 43450000 CPU: 20515, 0.00892591/step Wall: 20515, 0.00892591/step, 16.2402 hours remaining, 3726.070312 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: 43450000 1907.2626 10460.4040 6884.9288 80.4331 -67593.7551 -930.7301 0.0000 0.0000 22094.3832 -27097.0735 312.2269 -49191.4567 -26924.9738 309.8849 -370.5111 -356.2756 311707.4584 2.0253 1.1127 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43450000 WRITING COORDINATES TO DCD FILE AT STEP 43450000 WRITING COORDINATES TO RESTART FILE AT STEP 43450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43450000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20517.9 LDB: ============== END OF LOAD BALANCING =============== 20517.9 LDB: =============== DONE WITH MIGRATION ================ 20517.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20518.2 LDB: Largest compute 104 load 0.038007 is 12.6% of average load 0.300789 LDB: Average compute 0.011321 is 3.8% of average load 0.300789 LDB: TIME 20518.2 LOAD: AVG 0.300789 MAX 0.32104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20518.2 LOAD: AVG 0.300789 MAX 0.32104 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20518.2 LOAD: AVG 0.300789 MAX 0.317624 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20518.2 LDB: =============== DONE WITH MIGRATION ================ 20518.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43450500 -98.3046 34.5249 374 34.5249 406.251 110.024 374 110.024 174.842 GPRESSURE: 43450500 -82.7968 272.902 255.618 95.2819 369.474 72.2446 543.611 -76.9478 190.222 PRESSAVG: 43450500 39.1204 -0.581599 45.1557 -0.581599 -25.9507 55.9275 45.1557 55.9275 -22.8713 GPRESSAVG: 43450500 39.1855 -1.46489 44.9469 -0.789221 -25.6922 53.8369 44.5746 53.8912 -23.3308 TIMING: 43450500 CPU: 20519.5, 0.00901664/step Wall: 20519.5, 0.00901664/step, 16.404 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43450500 1839.3670 10363.8633 6926.8362 79.5292 -67817.7674 -619.9070 0.0000 0.0000 21869.6628 -27358.4158 309.0512 -49228.0786 -27180.1717 310.4916 160.9296 158.9666 311350.7138 -3.2339 -3.2792 PRESSURE: 43451000 354.331 280.991 57.1831 280.991 338.783 -120.589 57.1831 -120.589 -125.486 GPRESSURE: 43451000 365.848 376.848 136.358 234.594 338.674 -258.646 83.5043 -136.716 -59.0141 PRESSAVG: 43451000 -73.3262 11.8629 -17.3966 11.8629 67.9021 95.8092 -17.3966 95.8092 -8.44393 GPRESSAVG: 43451000 -73.9781 12.1428 -17.8774 12.0963 66.482 96.6608 -18.9512 96.0239 -7.56643 TIMING: 43451000 CPU: 20524, 0.00893093/step Wall: 20524, 0.00893093/step, 16.2469 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43451000 1883.1667 10384.7857 6933.6429 85.1164 -67931.3199 -430.9346 0.0000 0.0000 22022.4019 -27053.1409 311.2097 -49075.5428 -26887.7790 310.4460 189.2091 215.1691 310981.7336 -4.6227 -5.0208 PRESSURE: 43451500 -173.778 -170.663 -295.42 -170.663 -142.714 539.649 -295.42 539.649 -349.465 GPRESSURE: 43451500 -225.281 -67.9178 -371.055 -249.182 -229.07 557.062 1.87469 427.81 -107.25 PRESSAVG: 43451500 -2.92912 33.6716 -17.943 33.6716 -3.41655 2.88995 -17.943 2.88995 -9.00208 GPRESSAVG: 43451500 -3.38417 33.5461 -19.3779 31.1349 -2.53652 3.17653 -17.6219 4.05414 -8.8022 TIMING: 43451500 CPU: 20528.4, 0.00890653/step Wall: 20528.4, 0.00890653/step, 16.2012 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43451500 1843.8860 10346.5067 6862.0836 80.8050 -67821.3601 -669.9653 0.0000 0.0000 22165.6295 -27192.4145 313.2337 -49358.0441 -27019.6687 310.9364 -221.9859 -187.2007 311125.9338 -5.1159 -4.9076 LDB: ============= START OF LOAD BALANCING ============== 20532.2 LDB: ============== END OF LOAD BALANCING =============== 20532.2 LDB: =============== DONE WITH MIGRATION ================ 20532.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20532.5 LDB: Largest compute 143 load 0.036979 is 12.3% of average load 0.301537 LDB: Average compute 0.011385 is 3.8% of average load 0.301537 LDB: TIME 20532.5 LOAD: AVG 0.301537 MAX 0.324248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20532.5 LOAD: AVG 0.301537 MAX 0.324248 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20532.5 LOAD: AVG 0.301537 MAX 0.319082 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20532.5 LDB: =============== DONE WITH MIGRATION ================ 20532.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43452000 -337.251 160.546 -494.059 160.546 -691.725 381.426 -494.059 381.426 469.344 GPRESSURE: 43452000 -324.342 235.752 -529.383 227.45 -535.356 520.701 -172.574 -77.5024 380.361 PRESSAVG: 43452000 -64.8368 34.9926 14.2474 34.9926 24.6775 35.5725 14.2474 35.5725 16.3923 GPRESSAVG: 43452000 -63.5419 36.8392 16.5457 34.067 23.2721 35.8468 13.3172 35.1171 17.8073 TIMING: 43452000 CPU: 20532.9, 0.00898889/step Wall: 20532.9, 0.00898889/step, 16.3498 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43452000 1859.8198 10130.3520 6882.7025 73.6712 -68049.8910 -381.2717 0.0000 0.0000 22163.2811 -27321.3362 313.2005 -49484.6173 -27138.9991 309.7675 -186.5437 -159.7791 310706.7749 -7.9223 -7.4875 PRESSURE: 43452500 -67.9398 17.6287 83.4999 17.6287 -37.0691 264.26 83.4999 264.26 37.1884 GPRESSURE: 43452500 -112.581 47.2376 115.134 249.539 120.642 303.778 71.8008 207.961 -30.8071 PRESSAVG: 43452500 -31.1117 -51.8116 -22.8459 -51.8116 63.3791 3.91569 -22.8459 3.91569 6.41717 GPRESSAVG: 43452500 -31.5037 -53.3939 -23.1073 -51.5579 63.0226 3.03505 -23.5004 5.53995 8.02188 TIMING: 43452500 CPU: 20537.4, 0.00892771/step Wall: 20537.4, 0.00892771/step, 16.2373 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43452500 1861.2851 10304.6458 6943.6428 96.3144 -67565.7941 -820.2003 0.0000 0.0000 22062.1898 -27117.9166 311.7719 -49180.1063 -26942.1608 310.5036 -22.6068 -7.5820 310185.1665 12.8948 13.1802 PRESSURE: 43453000 -538.836 -510.85 165.367 -510.85 -535.576 -342.522 165.367 -342.522 -225.642 GPRESSURE: 43453000 -348.271 -481.184 -6.86458 -657.932 -611.496 -346.966 283.957 -112.485 -247.337 PRESSAVG: 43453000 -54.1752 -14.5533 45.1971 -14.5533 102.989 -5.0739 45.1971 -5.0739 -16.9858 GPRESSAVG: 43453000 -54.0878 -14.3515 44.577 -15.0373 104.799 -5.56865 46.3715 -4.11265 -17.2835 TIMING: 43453000 CPU: 20541.8, 0.00892349/step Wall: 20541.8, 0.00892349/step, 16.2284 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43453000 1911.8268 10344.1009 6903.1264 80.5677 -67844.0732 -648.9227 0.0000 0.0000 21939.5327 -27313.8413 310.0386 -49253.3740 -27131.4102 310.6130 -433.3513 -402.3679 311080.5378 10.6094 11.1424 LDB: ============= START OF LOAD BALANCING ============== 20546.5 LDB: ============== END OF LOAD BALANCING =============== 20546.5 LDB: =============== DONE WITH MIGRATION ================ 20546.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20546.8 LDB: Largest compute 104 load 0.037952 is 12.6% of average load 0.300474 LDB: Average compute 0.011349 is 3.8% of average load 0.300474 LDB: TIME 20546.8 LOAD: AVG 0.300474 MAX 0.335044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20546.8 LOAD: AVG 0.300474 MAX 0.335044 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20546.8 LOAD: AVG 0.300474 MAX 0.318499 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20546.8 LDB: =============== DONE WITH MIGRATION ================ 20546.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43453500 -244.249 289.464 -295.99 289.464 63.4448 193.79 -295.99 193.79 170.798 GPRESSURE: 43453500 -101.641 300.306 -210.362 411.68 59.38 184.404 -253.929 119.633 239.111 PRESSAVG: 43453500 -73.4558 -11.1421 61.7138 -11.1421 4.17471 67.6721 61.7138 67.6721 -13.2112 GPRESSAVG: 43453500 -72.9819 -9.75007 61.6977 -11.832 4.65319 67.7645 60.2099 65.1982 -14.1988 TIMING: 43453500 CPU: 20546.3, 0.00894855/step Wall: 20546.3, 0.00894855/step, 16.2727 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43453500 1908.3400 10260.8428 6867.4198 86.5068 -67999.6652 -585.4431 0.0000 0.0000 21976.6883 -27485.3107 310.5637 -49461.9990 -27319.6289 309.4117 -3.3355 65.6166 309213.3517 -27.4974 -27.5092 PRESSURE: 43454000 -406.182 -52.0266 57.9319 -52.0266 21.0376 199.314 57.9319 199.314 -219.031 GPRESSURE: 43454000 -330.444 -116.064 -3.1973 138.441 -51.0973 260.749 147.106 -11.4996 -197.704 PRESSAVG: 43454000 -7.79727 2.636 -14.8158 2.636 14.3806 44.2698 -14.8158 44.2698 37.6147 GPRESSAVG: 43454000 -7.42315 2.44582 -14.0007 5.64166 13.4386 44.5709 -15.5719 46.2824 39.3544 TIMING: 43454000 CPU: 20550.8, 0.00893556/step Wall: 20550.8, 0.00893556/step, 16.2478 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43454000 1845.8983 10266.9783 6934.4729 89.4986 -67799.5889 -738.0642 0.0000 0.0000 22165.9098 -27234.8953 313.2377 -49400.8051 -27061.0271 310.0668 -201.3917 -193.0816 311306.1783 14.7327 15.1233 PRESSURE: 43454500 -540.99 -114.772 143.842 -114.772 -708.909 13.3548 143.842 13.3548 -369.915 GPRESSURE: 43454500 -489.316 -286.978 217.145 10.9503 -653.532 254.406 243.57 -245.627 -470.442 PRESSAVG: 43454500 2.99789 -13.9296 20.2978 -13.9296 -31.8553 13.9037 20.2978 13.9037 3.0398 GPRESSAVG: 43454500 2.83218 -12.4518 21.6019 -15.0486 -31.1387 15.3306 19.9237 10.68 3.62465 TIMING: 43454500 CPU: 20555.2, 0.0089211/step Wall: 20555.2, 0.0089211/step, 16.2203 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43454500 1876.5577 10248.4173 6922.9868 72.7485 -67894.4594 -715.6280 0.0000 0.0000 22161.2856 -27328.0915 313.1723 -49489.3771 -27146.2719 311.6778 -539.9380 -537.7633 310118.6076 -8.6059 -8.2273 LDB: ============= START OF LOAD BALANCING ============== 20560.7 LDB: ============== END OF LOAD BALANCING =============== 20560.7 LDB: =============== DONE WITH MIGRATION ================ 20560.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20561.1 LDB: Largest compute 2501 load 0.038787 is 12.8% of average load 0.302198 LDB: Average compute 0.011385 is 3.8% of average load 0.302198 LDB: TIME 20561.1 LOAD: AVG 0.302198 MAX 0.324568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20561.1 LOAD: AVG 0.302198 MAX 0.324568 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20561.1 LOAD: AVG 0.302198 MAX 0.320051 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20561.1 LDB: =============== DONE WITH MIGRATION ================ 20561.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43455000 -7.4474 228.181 91.0463 228.181 -76.7751 -90.699 91.0463 -90.699 120.535 GPRESSURE: 43455000 174.992 201.354 137.484 137.736 -70.6898 71.0422 210.723 33.6269 11.4476 PRESSAVG: 43455000 -35.2622 -20.5546 46.2094 -20.5546 -1.32493 32.0318 46.2094 32.0318 0.851855 GPRESSAVG: 43455000 -34.7527 -21.7329 46.5778 -20.6558 -2.05858 31.4285 45.7754 34.3309 0.476553 TIMING: 43455000 CPU: 20559.7, 0.00896625/step Wall: 20559.7, 0.00896625/step, 16.3011 hours remaining, 3726.070312 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: 43455000 1879.1120 10331.6418 6870.2057 73.6660 -67804.6432 -705.7008 0.0000 0.0000 22004.7405 -27350.9780 310.9601 -49355.7185 -27180.3415 310.6357 12.1041 38.5834 310560.0615 -11.9118 -12.1116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43455000 WRITING COORDINATES TO DCD FILE AT STEP 43455000 WRITING COORDINATES TO RESTART FILE AT STEP 43455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43455500 44.9792 -46.3095 127.927 -46.3095 504.761 151.741 127.927 151.741 726.248 GPRESSURE: 43455500 201.865 53.0075 128.626 79.8483 433.518 54.9924 161.084 166.536 707.119 PRESSAVG: 43455500 -25.4488 0.990597 -53.0832 0.990597 11.3344 49.0773 -53.0832 49.0773 2.37043 GPRESSAVG: 43455500 -24.7459 1.02916 -53.1637 3.55986 10.4959 48.5897 -52.6283 49.264 2.39429 TIMING: 43455500 CPU: 20564.2, 0.00899598/step Wall: 20564.2, 0.00899598/step, 16.3539 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43455500 1873.7894 10265.8082 6874.5685 70.4451 -67657.1022 -622.7612 0.0000 0.0000 21829.9530 -27365.2993 308.4901 -49195.2522 -27189.3218 309.1713 425.3296 447.5009 309830.0777 -3.9147 -3.9519 PRESSURE: 43456000 81.398 -217.328 492.425 -217.328 -656.599 -154.856 492.425 -154.856 341.874 GPRESSURE: 43456000 127.048 -367.087 497.226 -158.144 -643.598 -101.514 534.135 -183.037 333.502 PRESSAVG: 43456000 51.2781 -30.2977 15.2743 -30.2977 -15.1396 -1.14125 15.2743 -1.14125 -36.561 GPRESSAVG: 43456000 50.2429 -30.1393 15.6415 -30.7379 -13.9236 -1.59948 14.3186 -0.268368 -35.7477 TIMING: 43456000 CPU: 20568.7, 0.00901974/step Wall: 20568.7, 0.00901974/step, 16.3959 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43456000 1827.8452 10303.5155 6861.5788 90.3185 -67826.6602 -636.9690 0.0000 0.0000 21972.5473 -27407.8238 310.5052 -49380.3711 -27228.8820 309.4419 -77.7759 -61.0157 309569.2955 -0.1408 0.1905 PRESSURE: 43456500 -345.465 -475.287 -497.007 -475.287 -104.859 97.2376 -497.007 97.2376 171.14 GPRESSURE: 43456500 -159.164 -44.4192 -484.102 -210.137 -208.838 241.346 -398.205 -53.0871 164.143 PRESSAVG: 43456500 -4.5094 40.4645 -0.288994 40.4645 -24.986 42.8369 -0.288994 42.8369 5.47607 GPRESSAVG: 43456500 -5.05151 39.3504 -1.30677 43.3335 -25.7337 43.3282 -0.356823 43.3192 6.44671 TIMING: 43456500 CPU: 20573.2, 0.00887042/step Wall: 20573.2, 0.00887042/step, 16.1232 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43456500 1842.7069 10334.7228 6871.4178 93.4183 -67709.3158 -728.6142 0.0000 0.0000 21985.3049 -27310.3593 310.6854 -49295.6641 -27134.4178 310.8714 -93.0614 -67.9532 311297.9363 -8.0064 -8.1128 LDB: ============= START OF LOAD BALANCING ============== 20575.1 LDB: ============== END OF LOAD BALANCING =============== 20575.1 LDB: =============== DONE WITH MIGRATION ================ 20575.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20575.5 LDB: Largest compute 98 load 0.042496 is 14.1% of average load 0.301139 LDB: Average compute 0.011349 is 3.8% of average load 0.301139 LDB: TIME 20575.5 LOAD: AVG 0.301139 MAX 0.332487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20575.5 LOAD: AVG 0.301139 MAX 0.332487 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20575.5 LOAD: AVG 0.301139 MAX 0.318537 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20575.5 LDB: =============== DONE WITH MIGRATION ================ 20575.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43457000 952.173 -68.2894 -143.532 -68.2894 560.693 44.3097 -143.532 44.3097 334.953 GPRESSURE: 43457000 800.734 -118.984 -27.8391 -326.398 578.712 -28.0191 -170.186 105.45 471.661 PRESSAVG: 43457000 -24.2714 50.4997 12.0913 50.4997 14.7635 50.2941 12.0913 50.2941 19.1338 GPRESSAVG: 43457000 -24.9484 50.8077 11.18 49.5237 15.8114 50.8465 10.7241 50.8576 17.8646 TIMING: 43457000 CPU: 20577.6, 0.00893952/step Wall: 20577.6, 0.00893952/step, 16.2476 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43457000 1860.3712 10414.4738 6857.4996 89.9887 -67867.0630 -570.6830 0.0000 0.0000 22046.5820 -27168.8307 311.5514 -49215.4127 -26994.8959 310.0046 615.9400 617.0357 310045.0217 3.2086 2.9092 PRESSURE: 43457500 -111.591 -83.4848 -370.461 -83.4848 -1193.52 -304.335 -370.461 -304.335 -313.795 GPRESSURE: 43457500 -91.7918 -73.4753 -349.31 -165.794 -1054.75 -354.408 -326.02 -161.396 -493.715 PRESSAVG: 43457500 -35.5269 25.0824 18.7269 25.0824 56.6486 8.73053 18.7269 8.73053 -3.80837 GPRESSAVG: 43457500 -36.2672 25.8407 18.3036 22.5668 57.7374 6.73341 21.7365 9.49111 -3.13592 TIMING: 43457500 CPU: 20582.1, 0.00890163/step Wall: 20582.1, 0.00890163/step, 16.1775 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43457500 1900.0677 10376.2676 6907.3943 81.4572 -67695.6387 -726.8993 0.0000 0.0000 22045.1504 -27112.2008 311.5312 -49157.3512 -26934.9449 310.9459 -539.6348 -546.7516 312092.1001 5.7711 6.1114 PRESSURE: 43458000 70.27 464.195 -356.511 464.195 372.709 -327.911 -356.511 -327.911 460.962 GPRESSURE: 43458000 79.4581 597.182 -249.481 363.603 457.648 -414.14 -240.955 -230.68 414.924 PRESSAVG: 43458000 -2.59846 17.2019 22.2624 17.2019 -13.6003 -20.868 22.2624 -20.868 15.9989 GPRESSAVG: 43458000 -2.12833 16.827 22.8039 17.0102 -15.0577 -21.0789 21.0327 -18.9228 17.0181 TIMING: 43458000 CPU: 20586.6, 0.00897695/step Wall: 20586.6, 0.00897695/step, 16.3131 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43458000 1849.0327 10295.8485 6865.4111 87.1627 -67802.3116 -617.6644 0.0000 0.0000 22104.4867 -27218.0345 312.3697 -49322.5211 -27044.3253 310.0319 301.3136 317.3435 310736.7225 -0.0666 -0.0560 LDB: ============= START OF LOAD BALANCING ============== 20589.4 LDB: ============== END OF LOAD BALANCING =============== 20589.4 LDB: =============== DONE WITH MIGRATION ================ 20589.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20589.8 LDB: Largest compute 2510 load 0.037335 is 12.4% of average load 0.300559 LDB: Average compute 0.011304 is 3.8% of average load 0.300559 LDB: TIME 20589.8 LOAD: AVG 0.300559 MAX 0.321812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20589.8 LOAD: AVG 0.300559 MAX 0.321812 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20589.8 LOAD: AVG 0.300559 MAX 0.318166 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20589.8 LDB: =============== DONE WITH MIGRATION ================ 20589.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43458500 -348.122 104.221 -228.204 104.221 236.398 -55.2064 -228.204 -55.2064 182.512 GPRESSURE: 43458500 -250.999 28.6925 -234.853 -45.8617 144.028 -100.358 -307.683 -65.9591 356.673 PRESSAVG: 43458500 35.7007 -2.8274 5.83821 -2.8274 -20.4029 17.6664 5.83821 17.6664 15.2212 GPRESSAVG: 43458500 36.5146 -0.535429 6.22616 -1.95284 -20.5626 17.5891 7.14324 16.4165 15.8909 TIMING: 43458500 CPU: 20591, 0.0089329/step Wall: 20591, 0.00893289/step, 16.2318 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43458500 1849.6088 10326.7936 6897.5075 77.1253 -67636.0919 -598.9002 0.0000 0.0000 22044.1023 -27039.8546 311.5163 -49083.9569 -26870.3445 310.4122 23.5960 83.2338 312674.1769 10.1730 10.6143 PRESSURE: 43459000 -199.783 6.14558 406.213 6.14558 -194.393 -53.3946 406.213 -53.3946 -315.342 GPRESSURE: 43459000 -289.75 -199.461 88.3264 165.384 -82.5431 -152.962 244.375 200.72 -267.257 PRESSAVG: 43459000 22.5351 -15.9869 -23.4678 -15.9869 30.3126 24.2247 -23.4678 24.2247 0.339841 GPRESSAVG: 43459000 21.1977 -13.3723 -24.5841 -17.7622 30.5782 25.337 -23.2999 26.1771 -0.532192 TIMING: 43459000 CPU: 20595.5, 0.00891465/step Wall: 20595.5, 0.00891465/step, 16.1974 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43459000 1827.0165 10416.7010 6866.0441 90.8459 -67813.6621 -667.2630 0.0000 0.0000 22043.3511 -27236.9666 311.5057 -49280.3176 -27058.7761 311.2418 -236.5055 -213.1832 311762.4012 17.7292 17.0812 PRESSURE: 43459500 194.056 -48.8418 -319.175 -48.8418 339.467 -7.98486 -319.175 -7.98486 -122.374 GPRESSURE: 43459500 297.508 -9.05613 -304.118 69.4185 239.643 -70.6243 -130.771 80.8922 -30.8968 PRESSAVG: 43459500 -13.5212 16.5052 2.97492 16.5052 -34.1112 30.8998 2.97492 30.8998 -10.6567 GPRESSAVG: 43459500 -13.8156 17.0205 3.02428 15.7234 -34.2595 31.6138 4.1662 33.8134 -11.3647 TIMING: 43459500 CPU: 20599.9, 0.00888673/step Wall: 20599.9, 0.00888673/step, 16.1455 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43459500 1824.4085 10372.6570 6838.3726 83.3703 -67726.0502 -567.9312 0.0000 0.0000 21864.0995 -27311.0735 308.9726 -49175.1730 -27140.2919 309.8779 137.0496 168.7514 312003.3005 -19.4297 -19.8133 LDB: ============= START OF LOAD BALANCING ============== 20603.7 LDB: ============== END OF LOAD BALANCING =============== 20603.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20603.7 LDB: ============= START OF LOAD BALANCING ============== 20604 LDB: Largest compute 100 load 0.039655 is 13.1% of average load 0.301653 LDB: Average compute 0.011374 is 3.8% of average load 0.301653 LDB: TIME 20604 LOAD: AVG 0.301653 MAX 0.3202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20604 LOAD: AVG 0.301653 MAX 0.3202 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20604 LOAD: AVG 0.301653 MAX 0.318734 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20604 LDB: =============== DONE WITH MIGRATION ================ 20604 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43460000 WRITING COORDINATES TO RESTART FILE AT STEP 43460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43460000 275.48 -265.165 433.433 -265.165 -679.005 -106.007 433.433 -106.007 40.9132 GPRESSURE: 43460000 323.676 -156.529 251.404 -258.235 -536.235 -38.8556 377.508 90.7056 5.06615 PRESSAVG: 43460000 26.6182 -30.6713 30.5986 -30.6713 -16.1424 -50.4618 30.5986 -50.4618 -11.3053 GPRESSAVG: 43460000 28.068 -31.3197 30.3013 -30.4332 -15.8902 -51.2817 31.4897 -50.4328 -10.4242 TIMING: 43460000 CPU: 20604.4, 0.00899698/step Wall: 20604.4, 0.00899698/step, 16.3445 hours remaining, 3726.070312 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: 43460000 1879.8068 10451.2584 6947.9260 72.1919 -67683.3063 -653.4386 0.0000 0.0000 21693.6714 -27291.8903 306.5642 -48985.5617 -27121.6645 310.1515 -120.8705 -69.1644 309742.7792 -0.2765 0.5845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43460000 PRESSURE: 43460500 591.862 471.812 288.473 471.812 77.8346 -236.475 288.473 -236.475 -206.914 GPRESSURE: 43460500 504.569 500.658 139.771 406.23 106.137 -52.6341 155.136 -64.1025 -127.141 PRESSAVG: 43460500 76.3414 62.1031 83.9087 62.1031 -93.2471 54.0016 83.9087 54.0016 14.548 GPRESSAVG: 43460500 77.0418 61.1268 82.8643 64.0666 -93.5034 53.9261 82.8966 51.1904 14.4018 TIMING: 43460500 CPU: 20608.9, 0.00890279/step Wall: 20608.9, 0.00890279/step, 16.1722 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43460500 1836.7659 10400.2447 6839.5713 82.6264 -68032.1079 -459.2887 0.0000 0.0000 21995.2649 -27336.9232 310.8262 -49332.1882 -27162.8156 310.3701 154.2609 161.1884 310951.3085 -0.7859 -0.6866 PRESSURE: 43461000 87.6933 143.615 -271.43 143.615 203.728 371.104 -271.43 371.104 -203.64 GPRESSURE: 43461000 -91.0687 182.563 -433.749 227.73 283.885 276.17 -62.9866 359.589 -93.7542 PRESSAVG: 43461000 -8.24547 28.8008 64.4248 28.8008 15.3884 31.1497 64.4248 31.1497 11.0935 GPRESSAVG: 43461000 -7.33134 26.956 64.4699 27.3046 14.9142 29.7767 64.9644 31.773 10.2637 TIMING: 43461000 CPU: 20613.3, 0.00888256/step Wall: 20613.3, 0.00888256/step, 16.1342 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43461000 1931.0823 10432.2998 6856.9143 86.2523 -67930.7916 -565.8105 0.0000 0.0000 21905.0737 -27284.9798 309.5517 -49190.0534 -27111.0921 310.4375 29.2604 33.0208 311390.7725 6.0788 5.9489 LDB: ============= START OF LOAD BALANCING ============== 20617.9 LDB: ============== END OF LOAD BALANCING =============== 20617.9 LDB: =============== DONE WITH MIGRATION ================ 20617.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20618.3 LDB: Largest compute 143 load 0.038157 is 12.7% of average load 0.299862 LDB: Average compute 0.011292 is 3.8% of average load 0.299862 LDB: TIME 20618.3 LOAD: AVG 0.299862 MAX 0.321123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20618.3 LOAD: AVG 0.299862 MAX 0.321123 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20618.3 LOAD: AVG 0.299862 MAX 0.317507 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20618.3 LDB: =============== DONE WITH MIGRATION ================ 20618.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43461500 -163.8 -184.849 2.77301 -184.849 718.441 -136.006 2.77301 -136.006 95.5346 GPRESSURE: 43461500 -19.419 -176.774 151.307 -210.28 706.214 -161.524 65.7647 4.33342 62.8408 PRESSAVG: 43461500 6.12399 -9.30098 32.7621 -9.30098 11.8529 32.6759 32.7621 32.6759 -7.45749 GPRESSAVG: 43461500 7.50977 -7.3442 34.0527 -7.66022 10.4016 33.3196 30.9883 33.4762 -6.75824 TIMING: 43461500 CPU: 20617.8, 0.00893535/step Wall: 20617.8, 0.00893535/step, 16.2288 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43461500 1863.1451 10381.8435 6882.7223 85.5490 -67930.0712 -509.6166 0.0000 0.0000 22072.0089 -27154.4190 311.9107 -49226.4279 -26972.6279 310.3007 216.7255 249.8786 310779.7358 3.5065 3.7177 PRESSURE: 43462000 -222.744 139.912 -54.9399 139.912 383.423 -89.3901 -54.9399 -89.3901 161.85 GPRESSURE: 43462000 -254.557 192.075 -57.6558 173.561 424.323 -78.4558 77.4467 43.2378 183.966 PRESSAVG: 43462000 0.526291 25.144 32.2878 25.144 -16.5687 12.4495 32.2878 12.4495 -19.8081 GPRESSAVG: 43462000 0.0267001 23.2897 30.872 24.4071 -17.3644 12.1727 32.9405 13.6984 -19.5161 TIMING: 43462000 CPU: 20622.3, 0.0089353/step Wall: 20622.3, 0.0089353/step, 16.2275 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43462000 1850.4434 10296.0609 6836.2362 81.2248 -67849.6037 -793.5906 0.0000 0.0000 22173.6566 -27405.5724 313.3471 -49579.2290 -27230.5816 310.5825 107.5095 117.9107 310114.9456 -11.9502 -12.2846 PRESSURE: 43462500 46.3399 97.7615 51.9138 97.7615 274.025 167.8 51.9138 167.8 538.67 GPRESSURE: 43462500 26.3152 229.545 153.339 90.003 452.291 230.632 237.243 110.21 468.775 PRESSAVG: 43462500 36.668 -22.6806 72.5135 -22.6806 5.26164 0.608128 72.5135 0.608128 21.5732 GPRESSAVG: 43462500 35.2378 -22.4117 72.5125 -21.2096 4.4649 2.32259 71.932 0.356098 23.8285 TIMING: 43462500 CPU: 20626.7, 0.0089354/step Wall: 20626.7, 0.0089354/step, 16.2264 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43462500 1870.8821 10319.8976 6878.3175 81.5018 -67617.6032 -716.0277 0.0000 0.0000 21835.4390 -27347.5929 308.5676 -49183.0319 -27180.1454 309.5448 286.3449 315.7938 311129.0112 21.1676 21.1771 LDB: ============= START OF LOAD BALANCING ============== 20632.2 LDB: ============== END OF LOAD BALANCING =============== 20632.2 LDB: =============== DONE WITH MIGRATION ================ 20632.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20632.6 LDB: Largest compute 2501 load 0.038505 is 12.8% of average load 0.301731 LDB: Average compute 0.011356 is 3.8% of average load 0.301731 LDB: TIME 20632.6 LOAD: AVG 0.301731 MAX 0.323373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20632.6 LOAD: AVG 0.301731 MAX 0.323373 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20632.6 LOAD: AVG 0.301731 MAX 0.318905 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20632.6 LDB: =============== DONE WITH MIGRATION ================ 20632.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43463000 -124.557 272.316 221.834 272.316 120.621 235.099 221.834 235.099 -12.6535 GPRESSURE: 43463000 -66.5284 180.472 32.3258 380.01 189.769 135.242 216.734 16.171 -55.323 PRESSAVG: 43463000 11.5673 -3.36542 57.1756 -3.36542 22.0978 12.4767 57.1756 12.4767 6.46188 GPRESSAVG: 43463000 11.7606 -2.46364 58.9738 -4.53516 22.3313 12.6548 57.6144 12.3618 6.79751 TIMING: 43463000 CPU: 20631.2, 0.00894897/step Wall: 20631.2, 0.00894897/step, 16.2498 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43463000 1854.3292 10292.7714 6830.5691 81.2980 -67752.2137 -748.9348 0.0000 0.0000 22014.8327 -27427.3482 311.1027 -49442.1809 -27255.5380 309.5879 -5.5296 22.6391 310317.3285 13.3757 13.6298 PRESSURE: 43463500 -330.523 298.538 124.841 298.538 409.165 118.49 124.841 118.49 -729.954 GPRESSURE: 43463500 -285.295 123.477 67.0731 175.523 228.731 123.98 109.216 75.4322 -570.069 PRESSAVG: 43463500 -18.1132 19.6065 48.4755 19.6065 -14.3487 -10.685 48.4755 -10.685 -4.92058 GPRESSAVG: 43463500 -15.7777 19.8947 48.837 19.3238 -14.1513 -11.0813 48.4184 -9.06257 -5.35404 TIMING: 43463500 CPU: 20635.6, 0.00888164/step Wall: 20635.6, 0.00888164/step, 16.1263 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43463500 1830.2958 10491.6957 6815.8994 80.6108 -67842.2196 -614.5248 0.0000 0.0000 22102.6839 -27135.5588 312.3442 -49238.2427 -26963.2576 310.0815 -217.1038 -208.8774 311522.0154 -12.4609 -11.7610 PRESSURE: 43464000 -143.597 -94.0708 95.0007 -94.0708 190.319 256.948 95.0007 256.948 10.403 GPRESSURE: 43464000 -166.253 -248.012 89.9069 -218.195 291.781 178.223 169.766 300.529 -5.25158 PRESSAVG: 43464000 -29.8872 -0.931256 7.64685 -0.931256 13.7547 -24.8707 7.64685 -24.8707 -19.692 GPRESSAVG: 43464000 -31.0431 -0.118327 7.94609 -1.0422 13.7362 -26.9667 10.1573 -26.5976 -19.7077 TIMING: 43464000 CPU: 20640.1, 0.00887392/step Wall: 20640.1, 0.00887392/step, 16.1111 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43464000 1838.3110 10332.2215 6827.6583 101.6060 -67700.2933 -570.3848 0.0000 0.0000 21901.0959 -27269.7854 309.4954 -49170.8813 -27097.4590 311.0992 19.0415 40.0923 312741.1735 -11.9415 -12.3382 PRESSURE: 43464500 561.129 -10.202 81.1475 -10.202 74.4789 -166.741 81.1475 -166.741 193.452 GPRESSURE: 43464500 460.099 -81.9305 123.921 136.282 158.766 -264.775 -99.214 -137.465 298.573 PRESSAVG: 43464500 -50.3545 2.64039 4.28394 2.64039 59.1688 -61.6008 4.28394 -61.6008 11.9354 GPRESSAVG: 43464500 -52.2199 3.49724 4.45266 3.87726 57.9413 -61.2072 4.32396 -59.4784 12.5535 TIMING: 43464500 CPU: 20644.5, 0.00888187/step Wall: 20644.5, 0.00888187/step, 16.1243 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43464500 1862.0614 10404.1354 6899.0982 76.8474 -67928.5335 -478.9259 0.0000 0.0000 22015.6477 -27149.6694 311.1142 -49165.3170 -26982.2614 310.8730 276.3532 305.8128 311163.5090 6.9165 6.0916 LDB: ============= START OF LOAD BALANCING ============== 20646.5 LDB: ============== END OF LOAD BALANCING =============== 20646.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20646.5 LDB: ============= START OF LOAD BALANCING ============== 20646.8 LDB: Largest compute 100 load 0.039048 is 13.0% of average load 0.301495 LDB: Average compute 0.011313 is 3.8% of average load 0.301495 LDB: TIME 20646.8 LOAD: AVG 0.301495 MAX 0.325038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20646.8 LOAD: AVG 0.301495 MAX 0.325038 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20646.8 LOAD: AVG 0.301495 MAX 0.319252 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20646.8 LDB: =============== DONE WITH MIGRATION ================ 20646.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43465000 -171.661 65.604 363.621 65.604 75.2977 -20.757 363.621 -20.757 -141.76 GPRESSURE: 43465000 -92.9965 -6.8157 181.477 98.871 36.7135 -122.515 543.947 -59.9324 -103.542 PRESSAVG: 43465000 -108.693 12.517 6.62534 12.517 44.1587 -47.02 6.62534 -47.02 15.2084 GPRESSAVG: 43465000 -106.885 14.1615 8.83071 13.0135 45.2106 -48.9737 6.01928 -47.2693 14.9301 TIMING: 43465000 CPU: 20649, 0.00888576/step Wall: 20649, 0.00888576/step, 16.1301 hours remaining, 3726.070312 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: 43465000 1851.4053 10323.4514 6942.6580 77.6724 -67652.7751 -793.9693 0.0000 0.0000 22076.0858 -27175.4716 311.9683 -49251.5574 -26998.3359 311.4934 -79.3745 -53.2749 310499.8684 -16.4421 -15.5814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43465000 WRITING COORDINATES TO DCD FILE AT STEP 43465000 WRITING COORDINATES TO RESTART FILE AT STEP 43465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43465500 -123.097 154.997 158.296 154.997 412.759 182.133 158.296 182.133 -38.726 GPRESSURE: 43465500 -114.016 172.317 193.822 -53.0388 602.321 148.981 93.4171 22.1123 -135.704 PRESSAVG: 43465500 -95.6578 37.3966 -0.980567 37.3966 61.2617 36.2867 -0.980567 36.2867 11.4963 GPRESSAVG: 43465500 -94.9843 38.3163 -1.4735 37.0156 59.4973 38.2735 -1.00676 37.7848 12.1918 TIMING: 43465500 CPU: 20653.4, 0.00891133/step Wall: 20653.4, 0.00891133/step, 16.1753 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43465500 1888.5594 10320.3312 6853.1766 87.6598 -67711.9786 -472.9007 0.0000 0.0000 21872.8003 -27162.3520 309.0956 -49035.1523 -26986.0492 310.8598 83.6455 117.5335 311864.2601 -7.6332 -7.7651 PRESSURE: 43466000 -480.051 1.90186 -615.661 1.90186 -322.363 215.039 -615.661 215.039 -93.7078 GPRESSURE: 43466000 -490.024 -20.2017 -464.066 -16.6204 -270.893 113.897 -519.36 183.133 -195.631 PRESSAVG: 43466000 -46.1215 47.7779 -9.8693 47.7779 112.846 -3.1132 -9.8693 -3.1132 -6.78603 GPRESSAVG: 43466000 -46.9778 47.4796 -9.54328 45.1977 113.453 -3.48253 -10.1851 -4.08671 -9.87289 TIMING: 43466000 CPU: 20657.9, 0.0089877/step Wall: 20657.9, 0.0089877/step, 16.3127 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43466000 1865.8428 10249.3070 6842.3236 82.3261 -67481.9345 -863.6200 0.0000 0.0000 22043.4298 -27262.3252 311.5068 -49305.7550 -27087.6689 311.3916 -298.7073 -318.8494 311411.7377 19.9796 18.8674 LDB: ============= START OF LOAD BALANCING ============== 20660.8 LDB: ============== END OF LOAD BALANCING =============== 20660.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20660.8 LDB: ============= START OF LOAD BALANCING ============== 20661.1 LDB: Largest compute 100 load 0.040191 is 13.3% of average load 0.301190 LDB: Average compute 0.011355 is 3.8% of average load 0.301190 LDB: TIME 20661.1 LOAD: AVG 0.30119 MAX 0.322546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20661.1 LOAD: AVG 0.30119 MAX 0.322546 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20661.1 LOAD: AVG 0.30119 MAX 0.319116 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20661.1 LDB: =============== DONE WITH MIGRATION ================ 20661.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43466500 -729.704 -181.149 -12.7321 -181.149 -341.361 -117.387 -12.7321 -117.387 5.10358 GPRESSURE: 43466500 -755.951 -181.711 -3.63798 -64.7665 -347.843 -97.4516 3.85426 -166.652 212.011 PRESSAVG: 43466500 -19.549 -5.23252 2.73154 -5.23252 65.0335 -12.6494 2.73154 -12.6494 0.697701 GPRESSAVG: 43466500 -19.6462 -5.11433 2.46487 -2.17082 63.7121 -12.5885 2.74806 -15.5411 1.11473 TIMING: 43466500 CPU: 20662.4, 0.00903435/step Wall: 20662.4, 0.00903435/step, 16.3961 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43466500 1844.6977 10379.6209 6853.6282 82.6140 -67588.5907 -836.7879 0.0000 0.0000 22105.6993 -27159.1186 312.3868 -49264.8179 -26992.0526 310.8908 -355.3205 -297.2612 311326.6631 15.3940 15.0602 PRESSURE: 43467000 -199.09 69.207 45.3693 69.207 -503.613 -137.503 45.3693 -137.503 -44.908 GPRESSURE: 43467000 -176.037 167.621 25.7971 204.574 -546.629 -202.476 -25.7715 -133.378 6.15723 PRESSAVG: 43467000 -122.621 33.1109 33.8242 33.1109 80.8715 -5.05155 33.8242 -5.05155 -15.4631 GPRESSAVG: 43467000 -124.665 35.7599 33.942 32.344 80.6701 -5.3214 36.1935 -4.49799 -14.9606 TIMING: 43467000 CPU: 20666.9, 0.00895759/step Wall: 20666.9, 0.00895759/step, 16.2555 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43467000 1883.3217 10362.0637 6880.8960 75.7797 -67833.0221 -656.8545 0.0000 0.0000 21836.0830 -27451.7325 308.5767 -49287.8155 -27279.5397 310.0940 -249.2036 -238.8362 310144.3583 -19.0707 -19.6517 PRESSURE: 43467500 2.53156 723.449 -113.426 723.449 309.53 231.419 -113.426 231.419 -144.021 GPRESSURE: 43467500 113.724 519.182 -101.745 680.073 349.26 150.324 -289.507 231.837 -186.001 PRESSAVG: 43467500 -35.8975 30.5846 21.5174 30.5846 -22.7076 35.9478 21.5174 35.9478 4.33584 GPRESSAVG: 43467500 -36.0875 28.2899 21.9177 30.1608 -21.1999 36.5929 20.6899 38.559 2.62585 TIMING: 43467500 CPU: 20671.4, 0.0090074/step Wall: 20671.4, 0.0090074/step, 16.3447 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43467500 1823.5827 10252.1771 6909.7204 79.2150 -68131.2834 -509.8420 0.0000 0.0000 22030.5437 -27545.8864 311.3247 -49576.4301 -27364.0587 308.5468 56.0136 92.3275 311134.8372 -18.0897 -18.2205 LDB: ============= START OF LOAD BALANCING ============== 20675.1 LDB: ============== END OF LOAD BALANCING =============== 20675.1 LDB: =============== DONE WITH MIGRATION ================ 20675.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20675.5 LDB: Largest compute 93 load 0.036903 is 12.4% of average load 0.298573 LDB: Average compute 0.011285 is 3.8% of average load 0.298573 LDB: TIME 20675.5 LOAD: AVG 0.298573 MAX 0.323283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20675.5 LOAD: AVG 0.298573 MAX 0.323283 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20675.5 LOAD: AVG 0.298573 MAX 0.316237 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20675.5 LDB: =============== DONE WITH MIGRATION ================ 20675.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43468000 -289.905 54.1656 306.438 54.1656 760.356 149.712 306.438 149.712 336.13 GPRESSURE: 43468000 -261.158 40.2796 76.2874 215.539 706.705 -31.584 126.499 428.397 374.488 PRESSAVG: 43468000 -32.0864 37.2829 -55.5419 37.2829 64.7078 10.8631 -55.5419 10.8631 10.636 GPRESSAVG: 43468000 -31.085 38.0113 -55.2067 37.8948 64.5937 10.2918 -54.6146 10.4844 10.0247 TIMING: 43468000 CPU: 20675.9, 0.00894617/step Wall: 20675.9, 0.00894617/step, 16.2323 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43468000 1836.1500 10365.3758 6848.8469 87.6436 -67766.9306 -481.4476 0.0000 0.0000 21911.7693 -27198.5925 309.6463 -49110.3619 -27029.8839 309.8794 268.8602 273.3450 311743.7588 14.4192 14.5111 PRESSURE: 43468500 -120.547 -38.2377 -255.742 -38.2377 34.9681 126.178 -255.742 126.178 109.532 GPRESSURE: 43468500 -86.6881 -87.9245 -263.36 31.7493 9.41085 126.918 -74.9586 43.469 116.126 PRESSAVG: 43468500 -33.0273 66.0577 -4.17842 66.0577 89.0747 22.2719 -4.17842 22.2719 -12.1111 GPRESSAVG: 43468500 -32.531 69.486 -2.59737 64.6829 88.8791 23.0061 -2.49779 22.678 -12.4252 TIMING: 43468500 CPU: 20680.3, 0.00892548/step Wall: 20680.3, 0.00892548/step, 16.1936 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43468500 1839.2083 10356.7121 6824.2607 82.3570 -67751.8981 -703.6941 0.0000 0.0000 21959.7518 -27393.3024 310.3243 -49353.0541 -27219.1643 310.3487 7.9843 12.9495 310117.8991 14.6454 14.6410 PRESSURE: 43469000 323.674 -241.24 278.332 -241.24 -816.851 262.916 278.332 262.916 -929.821 GPRESSURE: 43469000 51.6119 -291.313 280.042 -153.443 -646.971 148.324 171.389 314.979 -816.413 PRESSAVG: 43469000 -35.0446 35.9959 -4.41502 35.9959 -9.98199 -53.4516 -4.41502 -53.4516 -3.95113 GPRESSAVG: 43469000 -36.2136 34.2245 -4.50965 38.8983 -10.2912 -54.3774 -6.66427 -54.8709 -4.25912 TIMING: 43469000 CPU: 20684.8, 0.00896433/step Wall: 20684.8, 0.00896433/step, 16.2628 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43469000 1863.7283 10352.7837 6843.5266 82.2749 -67444.3214 -806.2820 0.0000 0.0000 21878.0252 -27230.2647 309.1694 -49108.2898 -27053.8747 309.6417 -474.3327 -470.5906 311877.9933 -16.3259 -16.9213 LDB: ============= START OF LOAD BALANCING ============== 20689.5 LDB: ============== END OF LOAD BALANCING =============== 20689.5 LDB: =============== DONE WITH MIGRATION ================ 20689.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20689.8 LDB: Largest compute 2484 load 0.036651 is 12.2% of average load 0.301108 LDB: Average compute 0.011279 is 3.7% of average load 0.301108 LDB: TIME 20689.8 LOAD: AVG 0.301108 MAX 0.323808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20689.8 LOAD: AVG 0.301108 MAX 0.323808 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20689.8 LOAD: AVG 0.301108 MAX 0.317634 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20689.8 LDB: =============== DONE WITH MIGRATION ================ 20689.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43469500 -262.699 152.107 155.933 152.107 -745.033 -127.152 155.933 -127.152 286.747 GPRESSURE: 43469500 -215.022 309.739 197.359 85.6488 -728.664 -130.042 46.7866 -61.5469 245.725 PRESSAVG: 43469500 -0.479139 14.6614 16.9938 14.6614 -11.3503 -32.8396 16.9938 -32.8396 -18.7488 GPRESSAVG: 43469500 -2.57309 17.0103 18.2236 11.8421 -10.4615 -32.0481 17.362 -32.1326 -18.0182 TIMING: 43469500 CPU: 20689.3, 0.0089584/step Wall: 20689.3, 0.0089584/step, 16.2508 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43469500 1923.5147 10307.6719 6814.9655 80.4978 -67943.8133 -610.6688 0.0000 0.0000 21951.1433 -27476.6890 310.2027 -49427.8323 -27303.6344 309.4394 -240.3287 -232.6538 311494.6902 -10.1928 -10.3510 PRESSURE: 43470000 -242.203 150.036 280.431 150.036 -93.4242 160.644 280.431 160.644 -94.3359 GPRESSURE: 43470000 -108.076 57.3221 305.578 67.2922 -28.6858 124.752 361.621 -7.14165 -222.371 PRESSAVG: 43470000 -21.8294 11.3706 -4.70944 11.3706 24.4402 14.7322 -4.70944 14.7322 -15.8827 GPRESSAVG: 43470000 -19.9692 11.2642 -5.84892 13.001 24.3683 16.9076 -5.15514 14.4347 -17.8972 TIMING: 43470000 CPU: 20693.7, 0.00887316/step Wall: 20693.7, 0.00887316/step, 16.0949 hours remaining, 3726.070312 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: 43470000 1858.9866 10168.0059 6849.8468 85.5797 -67522.1969 -767.8435 0.0000 0.0000 21825.0435 -27502.5780 308.4207 -49327.6214 -27328.0462 309.1086 -143.3209 -119.7109 311766.4178 -4.4240 -4.4993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43470000 WRITING COORDINATES TO DCD FILE AT STEP 43470000 WRITING COORDINATES TO RESTART FILE AT STEP 43470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43470500 332.735 4.30016 -195.705 4.30016 -100.527 285.865 -195.705 285.865 112.225 GPRESSURE: 43470500 251.197 -96.797 -32.9717 76.4241 -8.09917 288.262 -182.11 170.191 235.623 PRESSAVG: 43470500 10.4346 21.4463 26.7176 21.4463 -24.2745 -31.1366 26.7176 -31.1366 3.64213 GPRESSAVG: 43470500 9.69525 21.2999 27.3064 22.7643 -25.3166 -31.7092 24.5395 -31.6791 3.98951 TIMING: 43470500 CPU: 20698.4, 0.009221/step Wall: 20698.4, 0.009221/step, 16.7246 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43470500 1853.7126 10274.1508 6868.0981 82.1817 -68079.4455 -524.3106 0.0000 0.0000 21880.8039 -27644.8091 309.2087 -49525.6130 -27469.2815 309.1744 114.8111 159.5736 309755.0329 -3.3993 -3.8773 LDB: ============= START OF LOAD BALANCING ============== 20703.9 LDB: ============== END OF LOAD BALANCING =============== 20703.9 LDB: =============== DONE WITH MIGRATION ================ 20703.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20704.3 LDB: Largest compute 2501 load 0.038102 is 12.6% of average load 0.301770 LDB: Average compute 0.011386 is 3.8% of average load 0.301770 LDB: TIME 20704.3 LOAD: AVG 0.30177 MAX 0.332752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20704.3 LOAD: AVG 0.30177 MAX 0.332752 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20704.3 LOAD: AVG 0.30177 MAX 0.318217 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20704.3 LDB: =============== DONE WITH MIGRATION ================ 20704.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43471000 -165.799 -94.1408 24.8921 -94.1408 108.391 -58.027 24.8921 -58.027 598.92 GPRESSURE: 43471000 -99.0481 5.12715 165.058 138.511 176.926 -57.728 -31.6829 -154.605 460.264 PRESSAVG: 43471000 -1.81748 14.077 -9.36809 14.077 35.7822 -40.4339 -9.36809 -40.4339 -41.5299 GPRESSAVG: 43471000 -0.995745 15.0024 -10.4044 15.1824 31.7781 -41.2999 -8.31565 -38.4082 -39.1854 TIMING: 43471000 CPU: 20702.9, 0.00906322/step Wall: 20702.9, 0.00906322/step, 16.4372 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43471000 1903.1602 10266.3142 6836.0498 84.1935 -68169.8557 -459.5863 0.0000 0.0000 21950.9718 -27588.7526 310.2003 -49539.7244 -27421.4720 309.5189 180.5042 179.3806 309858.9129 -2.5217 -2.8010 PRESSURE: 43471500 786.26 307.735 218.539 307.735 435.509 -48.3214 218.539 -48.3214 638.358 GPRESSURE: 43471500 899.564 244.926 108.161 155.143 337.665 -16.5386 210.891 -147.1 667.634 PRESSAVG: 43471500 -34.6231 34.843 -22.4102 34.843 11.647 21.2876 -22.4102 21.2876 -0.316087 GPRESSAVG: 43471500 -33.6467 36.6139 -20.7579 33.3289 12.0898 22.7543 -22.9601 22.341 -1.12853 TIMING: 43471500 CPU: 20707.3, 0.00891829/step Wall: 20707.3, 0.00891829/step, 16.1731 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43471500 1808.4027 10256.2132 6843.3121 85.8084 -68022.2326 -427.0812 0.0000 0.0000 21967.3413 -27488.2362 310.4316 -49455.5774 -27313.0604 308.7551 620.0424 634.9542 309406.6914 -7.7641 -7.5618 PRESSURE: 43472000 -61.4581 -439.965 197.296 -439.965 -129.252 170.219 197.296 170.219 38.636 GPRESSURE: 43472000 84.9187 -438.553 345.923 -353.306 -168.983 165.711 145.936 228.349 -8.63838 PRESSAVG: 43472000 -13.7247 4.52533 -5.49565 4.52533 3.48909 47.9582 -5.49565 47.9582 20.6857 GPRESSAVG: 43472000 -13.4136 4.5456 -6.06854 5.55974 3.42088 47.8333 -7.87347 47.6315 20.975 TIMING: 43472000 CPU: 20711.8, 0.00883968/step Wall: 20711.8, 0.00883968/step, 16.0293 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43472000 1889.6429 10291.8284 6896.9632 90.9430 -68065.5200 -372.5765 0.0000 0.0000 21794.6474 -27474.0715 307.9912 -49268.7189 -27303.4744 309.1799 -50.6915 -30.9010 311466.0649 3.4833 3.6608 PRESSURE: 43472500 -473.788 389.026 -122.319 389.026 -646.278 -177.25 -122.319 -177.25 70.3335 GPRESSURE: 43472500 -400.117 328.892 -2.36889 213.104 -593.739 -182.318 -137.575 -335.402 -27.9752 PRESSAVG: 43472500 -69.4046 -1.42695 24.7775 -1.42695 53.0361 1.49261 24.7775 1.49261 24.4405 GPRESSAVG: 43472500 -67.4243 -3.37852 26.3482 -0.965992 51.5372 0.173924 24.0256 1.26003 24.7893 TIMING: 43472500 CPU: 20716.2, 0.00892277/step Wall: 20716.2, 0.00892277/step, 16.1787 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43472500 1822.8804 10399.1240 6877.0821 90.7374 -67595.9024 -755.1134 0.0000 0.0000 21624.3720 -27536.8199 305.5849 -49161.1919 -27366.7212 308.9430 -349.9108 -340.6105 311540.9830 2.6907 2.9674 LDB: ============= START OF LOAD BALANCING ============== 20718.2 LDB: ============== END OF LOAD BALANCING =============== 20718.2 LDB: =============== DONE WITH MIGRATION ================ 20718.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20718.5 LDB: Largest compute 2484 load 0.039767 is 13.2% of average load 0.302190 LDB: Average compute 0.011368 is 3.8% of average load 0.302190 LDB: TIME 20718.5 LOAD: AVG 0.30219 MAX 0.325495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20718.5 LOAD: AVG 0.30219 MAX 0.325495 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20718.5 LOAD: AVG 0.30219 MAX 0.320043 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20718.5 LDB: =============== DONE WITH MIGRATION ================ 20718.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43473000 1.37956 201.223 113.487 201.223 142.061 157.227 113.487 157.227 265.108 GPRESSURE: 43473000 65.0125 95.0702 -23.3019 257.361 97.8943 208.971 161.651 92.426 339.411 PRESSAVG: 43473000 -64.7468 31.5397 18.7073 31.5397 12.0437 -6.24614 18.7073 -6.24614 -1.65321 GPRESSAVG: 43473000 -63.6809 32.6671 18.8865 31.4138 12.6151 -6.17497 17.3953 -5.45546 -0.785278 TIMING: 43473000 CPU: 20720.7, 0.00898711/step Wall: 20720.7, 0.00898711/step, 16.2941 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43473000 1829.2146 10308.6591 6942.5837 72.8898 -67994.3201 -494.5899 0.0000 0.0000 21786.2905 -27549.2722 307.8731 -49335.5627 -27380.6556 308.8242 136.1828 167.4393 311041.8011 -18.1188 -17.2837 PRESSURE: 43473500 -229.838 375.147 -206.032 375.147 -187.057 105.981 -206.032 105.981 289.031 GPRESSURE: 43473500 -14.1784 261.078 18.8217 219.847 -260.693 189.299 -112.01 91.8032 235.424 PRESSAVG: 43473500 -20.0239 38.9361 -27.4579 38.9361 -25.9758 13.8232 -27.4579 13.8232 8.19736 GPRESSAVG: 43473500 -19.2727 40.0304 -28.5551 37.2635 -26.7006 13.9371 -25.3131 13.1077 6.69747 TIMING: 43473500 CPU: 20725.2, 0.00890466/step Wall: 20725.2, 0.00890466/step, 16.1434 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43473500 1845.2035 10226.5157 6900.4383 95.4070 -67420.1287 -855.2418 0.0000 0.0000 21877.3272 -27330.4790 309.1596 -49207.8061 -27165.4007 308.8186 -42.6212 -13.1491 310485.4434 -12.6008 -13.0919 PRESSURE: 43474000 154.414 -211.756 -36.2582 -211.756 -118.707 234.119 -36.2582 234.119 -445.188 GPRESSURE: 43474000 35.1768 -300.605 -57.0656 -213.293 50.2455 244.952 15.9624 378.068 -445.021 PRESSAVG: 43474000 57.7814 19.1965 28.2454 19.1965 -11.8047 -18.1839 28.2454 -18.1839 8.09712 GPRESSAVG: 43474000 56.9166 19.6842 28.2762 17.6376 -11.2948 -18.4713 26.7413 -18.4077 7.17465 TIMING: 43474000 CPU: 20729.6, 0.00892506/step Wall: 20729.6, 0.00892506/step, 16.1791 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43474000 1864.4694 10279.1651 6875.1147 93.1681 -67758.6772 -662.1483 0.0000 0.0000 21765.6709 -27543.2374 307.5817 -49308.9082 -27371.0356 309.0704 -136.4935 -119.8663 310686.0848 18.0246 17.5988 LDB: ============= START OF LOAD BALANCING ============== 20732.5 LDB: ============== END OF LOAD BALANCING =============== 20732.5 LDB: =============== DONE WITH MIGRATION ================ 20732.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20732.8 LDB: Largest compute 2501 load 0.039626 is 13.2% of average load 0.300952 LDB: Average compute 0.011348 is 3.8% of average load 0.300952 LDB: TIME 20732.8 LOAD: AVG 0.300952 MAX 0.325387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20732.8 LOAD: AVG 0.300952 MAX 0.325387 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20732.8 LOAD: AVG 0.300952 MAX 0.318382 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20732.8 LDB: =============== DONE WITH MIGRATION ================ 20732.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43474500 615.794 380.454 -320.923 380.454 419.988 329.31 -320.923 329.31 -555.198 GPRESSURE: 43474500 600.956 399.557 -424.897 405.548 392.894 278.203 9.10923 151.919 -433.666 PRESSAVG: 43474500 -8.4988 15.2413 -64.8215 15.2413 14.6472 49.1382 -64.8215 49.1382 -19.6542 GPRESSAVG: 43474500 -9.49457 14.5028 -63.029 14.7171 14.9774 49.3605 -63.9064 50.0261 -20.7721 TIMING: 43474500 CPU: 20734.1, 0.00897768/step Wall: 20734.1, 0.00897768/step, 16.2733 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43474500 1863.1556 10207.4243 6900.6211 76.7673 -67967.2182 -559.4762 0.0000 0.0000 21827.4980 -27651.2281 308.4554 -49478.7261 -27479.1966 308.3558 160.1948 186.7280 310105.4169 -4.5019 -5.0964 WRITING COORDINATES TO DCD FILE AT STEP 43475000 WRITING COORDINATES TO RESTART FILE AT STEP 43475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43475000 257.943 -45.3714 70.1449 -45.3714 -346.803 371.724 70.1449 371.724 -205.829 GPRESSURE: 43475000 316.457 -181.494 69.5617 156.736 -333.922 382.084 32.6113 569.001 -224.921 PRESSAVG: 43475000 35.155 53.6745 37.2118 53.6745 21.2224 54.9281 37.2118 54.9281 27.3219 GPRESSAVG: 43475000 34.6219 53.8706 34.9657 56.1109 22.6453 54.1858 36.3236 54.6835 26.995 TIMING: 43475000 CPU: 20738.6, 0.00894361/step Wall: 20738.6, 0.00894361/step, 16.2103 hours remaining, 3726.070312 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: 43475000 1860.6907 10292.4850 6952.3176 77.0969 -67841.2023 -560.8454 0.0000 0.0000 21841.4254 -27378.0321 308.6522 -49219.4575 -27202.6382 309.2909 -98.2296 -80.7956 310566.4595 27.8998 28.0874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43475000 PRESSURE: 43475500 61.9738 -197.63 54.7163 -197.63 655.841 -370.091 54.7163 -370.091 207.391 GPRESSURE: 43475500 191.75 -91.3169 9.73357 -403.356 583.159 -547.646 85.9685 -405.428 173.04 PRESSAVG: 43475500 -35.029 81.3362 -34.4398 81.3362 15.249 11.3294 -34.4398 11.3294 0.577374 GPRESSAVG: 43475500 -34.4099 80.3453 -35.2259 80.9806 18.5099 12.8299 -37.609 9.7685 -1.45868 TIMING: 43475500 CPU: 20743.1, 0.00894733/step Wall: 20743.1, 0.00894733/step, 16.2158 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43475500 1945.8533 10435.5007 6944.5597 88.7412 -67678.8683 -602.0068 0.0000 0.0000 21916.3028 -26949.9174 309.7103 -48866.2202 -26778.5496 310.5619 308.4017 315.9829 310191.3631 -6.4009 -5.7862 LDB: ============= START OF LOAD BALANCING ============== 20746.8 LDB: ============== END OF LOAD BALANCING =============== 20746.8 LDB: =============== DONE WITH MIGRATION ================ 20746.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20747.2 LDB: Largest compute 2501 load 0.040432 is 13.4% of average load 0.301004 LDB: Average compute 0.011352 is 3.8% of average load 0.301004 LDB: TIME 20747.2 LOAD: AVG 0.301004 MAX 0.332536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20747.2 LOAD: AVG 0.301004 MAX 0.332536 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20747.2 LOAD: AVG 0.301004 MAX 0.318944 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20747.2 LDB: =============== DONE WITH MIGRATION ================ 20747.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43476000 -89.1712 330.286 -25.4881 330.286 109.222 -48.2727 -25.4881 -48.2727 233.518 GPRESSURE: 43476000 28.6318 432.12 9.45734 299.376 10.7242 -17.2084 -14.1192 -5.42289 232.289 PRESSAVG: 43476000 29.559 38.6997 25.0641 38.6997 36.4306 14.3805 25.0641 14.3805 3.52675 GPRESSAVG: 43476000 30.3468 36.6553 27.2248 40.4823 33.3384 15.2919 26.1129 14.5306 5.27378 TIMING: 43476000 CPU: 20747.5, 0.00893535/step Wall: 20747.5, 0.00893535/step, 16.1928 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43476000 1924.4159 10553.9124 6854.7128 84.6964 -67744.6123 -717.0577 0.0000 0.0000 22113.4356 -26930.4968 312.4961 -49043.9324 -26766.0149 312.5307 84.5229 90.5483 310162.1776 23.1721 22.9863 PRESSURE: 43476500 -238.166 135.137 -123.587 135.137 -596.026 -55.9033 -123.587 -55.9033 -1083.14 GPRESSURE: 43476500 -153.224 76.7873 -154.429 150.262 -515.44 29.2279 -163.893 54.258 -1179.58 PRESSAVG: 43476500 -12.2532 -24.2688 2.35821 -24.2688 -23.0303 -16.4585 2.35821 -16.4585 11.3047 GPRESSAVG: 43476500 -11.1899 -23.6073 1.18679 -25.78 -22.0028 -17.9882 1.7411 -14.68 10.4577 TIMING: 43476500 CPU: 20752, 0.00900065/step Wall: 20752, 0.00900065/step, 16.3099 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43476500 1916.1457 10383.4533 6861.8022 79.8534 -67776.4866 -765.6147 0.0000 0.0000 21743.6589 -27557.1877 307.2706 -49300.8466 -27384.4191 310.2604 -639.1103 -616.0828 311377.5518 -7.9929 -7.5783 PRESSURE: 43477000 339.921 362.672 75.5749 362.672 -153.487 194.943 75.5749 194.943 -425.752 GPRESSURE: 43477000 300.082 327.477 242.627 407.363 -215.504 174.639 170.497 131.782 -342.195 PRESSAVG: 43477000 58.2878 100.905 -31.6543 100.905 -23.4493 66.9205 -31.6543 66.9205 15.4253 GPRESSAVG: 43477000 57.2898 99.1486 -30.7806 101.425 -23.9097 67.9551 -28.9087 65.2162 15.6575 TIMING: 43477000 CPU: 20756.5, 0.00896568/step Wall: 20756.5, 0.00896568/step, 16.2453 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43477000 1843.1302 10314.6252 6878.9072 86.2912 -67847.8199 -635.1406 0.0000 0.0000 21832.0988 -27527.9079 308.5204 -49360.0067 -27353.5099 309.6284 -79.7727 -85.8724 310033.6062 16.7546 16.3459 LDB: ============= START OF LOAD BALANCING ============== 20761.2 LDB: ============== END OF LOAD BALANCING =============== 20761.2 LDB: =============== DONE WITH MIGRATION ================ 20761.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20761.5 LDB: Largest compute 143 load 0.039405 is 13.1% of average load 0.300516 LDB: Average compute 0.011334 is 3.8% of average load 0.300516 LDB: TIME 20761.5 LOAD: AVG 0.300516 MAX 0.326525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20761.5 LOAD: AVG 0.300516 MAX 0.326525 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20761.5 LOAD: AVG 0.300516 MAX 0.316609 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20761.5 LDB: =============== DONE WITH MIGRATION ================ 20761.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43477500 -706.848 71.2585 86.2683 71.2585 -326.017 95.1079 86.2683 95.1079 -20.3873 GPRESSURE: 43477500 -524.715 156.304 13.8637 299.257 -316.101 103.314 49.0803 29.9128 -128.471 PRESSAVG: 43477500 35.8065 -17.1138 47.0446 -17.1138 28.2816 7.44484 47.0446 7.44484 -9.01762 GPRESSAVG: 43477500 36.4827 -13.5039 46.8819 -14.8912 28.8452 7.3315 45.8446 6.76658 -7.42347 TIMING: 43477500 CPU: 20761, 0.00895849/step Wall: 20761, 0.00895849/step, 16.231 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43477500 1847.6417 10323.5973 6922.5399 87.7609 -67802.5976 -668.5473 0.0000 0.0000 22049.7527 -27239.8523 311.5962 -49289.6051 -27062.1800 309.7713 -351.0840 -323.0957 310862.5208 18.3568 19.3015 PRESSURE: 43478000 249.473 -145.818 100.022 -145.818 -573.816 -61.4431 100.022 -61.4431 289.142 GPRESSURE: 43478000 303.286 -274.553 -16.1762 -100.949 -380.59 -89.2655 52.5884 -187.305 122.292 PRESSAVG: 43478000 -24.4736 2.68067 27.0619 2.68067 -28.1639 66.4639 27.0619 66.4639 -9.26626 GPRESSAVG: 43478000 -23.9412 -0.439094 26.2327 3.12293 -28.8564 65.1826 27.5758 69.295 -8.57313 TIMING: 43478000 CPU: 20765.5, 0.00894412/step Wall: 20765.5, 0.00894412/step, 16.2038 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43478000 1868.7247 10339.8746 6888.2561 95.8976 -67925.3817 -598.8593 0.0000 0.0000 21950.5644 -27380.9237 310.1945 -49331.4881 -27210.7779 310.6773 -11.7337 14.9961 311275.3340 -20.6346 -20.4569 PRESSURE: 43478500 702.823 -9.04628 -153.238 -9.04628 263.534 98.0492 -153.238 98.0492 124.7 GPRESSURE: 43478500 820.389 131.488 -217.914 -89.6256 250.147 257.077 -97.9116 249.519 -28.9739 PRESSAVG: 43478500 -11.3252 23.2348 -57.1436 23.2348 11.6661 -57.6555 -57.1436 -57.6555 17.9366 GPRESSAVG: 43478500 -12.4399 24.63 -57.3514 21.2001 11.9212 -57.1071 -59.1958 -57.3511 18.4738 TIMING: 43478500 CPU: 20769.9, 0.00891995/step Wall: 20769.9, 0.00891995/step, 16.1587 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43478500 1853.6313 10344.0094 6903.1866 72.4996 -67966.6968 -469.5766 0.0000 0.0000 21903.9514 -27358.9951 309.5358 -49262.9465 -27186.5000 309.4464 363.6854 347.1871 310495.9828 6.0925 5.9850 LDB: ============= START OF LOAD BALANCING ============== 20775.4 LDB: ============== END OF LOAD BALANCING =============== 20775.4 LDB: =============== DONE WITH MIGRATION ================ 20775.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20775.8 LDB: Largest compute 137 load 0.038967 is 13.1% of average load 0.298305 LDB: Average compute 0.011277 is 3.8% of average load 0.298305 LDB: TIME 20775.8 LOAD: AVG 0.298305 MAX 0.32103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20775.8 LOAD: AVG 0.298305 MAX 0.32103 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20775.8 LOAD: AVG 0.298305 MAX 0.315981 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20775.8 LDB: =============== DONE WITH MIGRATION ================ 20775.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43479000 -114.791 572.652 153.867 572.652 -31.0993 44.0061 153.867 44.0061 -205.113 GPRESSURE: 43479000 -182.789 422.454 336.27 711.472 14.9775 150.956 105.119 136.065 -100.391 PRESSAVG: 43479000 -37.532 6.72569 -55.9848 6.72569 1.14072 -4.30051 -55.9848 -4.30051 6.53524 GPRESSAVG: 43479000 -38.8459 7.83443 -57.2251 4.9388 3.087 -4.18866 -56.9714 -6.58377 8.56481 TIMING: 43479000 CPU: 20774.4, 0.00893793/step Wall: 20774.4, 0.00893793/step, 16.1901 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43479000 1887.0146 10260.9377 6861.3234 81.2121 -67652.2211 -601.4971 0.0000 0.0000 21754.9358 -27408.2945 307.4300 -49163.2303 -27245.6189 308.4820 -117.0010 -89.4009 311834.0511 -9.9520 -9.0647 PRESSURE: 43479500 -90.7363 444.802 111.65 444.802 -93.0051 133.074 111.65 133.074 -801.14 GPRESSURE: 43479500 -148.926 351.118 142.418 581.713 -73.6123 248.923 222.3 -53.7119 -740.465 PRESSAVG: 43479500 25.568 37.8906 -24.7047 37.8906 -52.8924 28.8012 -24.7047 28.8012 -52.8837 GPRESSAVG: 43479500 23.8019 35.4144 -24.9746 39.9221 -53.9561 29.4151 -25.2444 28.6715 -52.1544 TIMING: 43479500 CPU: 20778.8, 0.00889513/step Wall: 20778.8, 0.00889513/step, 16.1113 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43479500 1877.2987 10394.8859 6912.4076 97.5241 -67789.3778 -666.2059 0.0000 0.0000 21836.5679 -27336.8995 308.5836 -49173.4673 -27173.4582 308.8515 -328.2937 -321.0013 311097.2903 -26.7360 -27.4362 WRITING COORDINATES TO DCD FILE AT STEP 43480000 WRITING COORDINATES TO RESTART FILE AT STEP 43480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43480000 -1139.83 -16.0635 185.995 -16.0635 -268.967 -450.843 185.995 -450.843 -1048.61 GPRESSURE: 43480000 -1079.52 117.024 210.128 -18.7703 -427.774 -283.059 416.258 -266.723 -943.329 PRESSAVG: 43480000 37.3801 19.5699 45.8489 19.5699 27.2404 24.4452 45.8489 24.4452 2.96948 GPRESSAVG: 43480000 38.377 20.6404 46.6115 18.3817 26.5935 24.5678 47.7343 26.9996 4.8504 TIMING: 43480000 CPU: 20783.3, 0.00893706/step Wall: 20783.3, 0.00893706/step, 16.186 hours remaining, 3726.070312 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: 43480000 1901.2694 10424.5323 6893.9711 87.8064 -67683.4440 -730.6069 0.0000 0.0000 21643.7316 -27462.7400 305.8585 -49106.4717 -27296.7683 308.8374 -819.1342 -816.8760 311287.1946 22.5300 23.2736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43480000 PRESSURE: 43480500 -145.247 -58.3648 -10.6191 -58.3648 -161.403 44.7499 -10.6191 44.7499 135.207 GPRESSURE: 43480500 -117.031 -120.747 -32.864 -161.622 -58.6188 77.5591 78.4639 -29.7094 153.582 PRESSAVG: 43480500 -27.2286 66.3368 49.294 66.3368 4.51438 10.5138 49.294 10.5138 6.34976 GPRESSAVG: 43480500 -25.039 64.8771 47.3023 65.9197 3.85728 9.14135 50.8788 11.1586 7.1243 TIMING: 43480500 CPU: 20787.7, 0.00883362/step Wall: 20787.7, 0.00883362/step, 15.9974 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43480500 1887.7777 10285.6119 6941.0847 79.2463 -67854.4048 -533.2061 0.0000 0.0000 22084.5728 -27109.3175 312.0882 -49193.8903 -26937.6824 310.0011 -57.1474 -7.3557 310557.8705 -5.4548 -4.6858 LDB: ============= START OF LOAD BALANCING ============== 20789.7 LDB: ============== END OF LOAD BALANCING =============== 20789.7 LDB: =============== DONE WITH MIGRATION ================ 20789.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20790 LDB: Largest compute 2484 load 0.039857 is 13.2% of average load 0.301246 LDB: Average compute 0.011328 is 3.8% of average load 0.301246 LDB: TIME 20790 LOAD: AVG 0.301246 MAX 0.325023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20790 LOAD: AVG 0.301246 MAX 0.325023 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20790 LOAD: AVG 0.301246 MAX 0.318952 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20790 LDB: =============== DONE WITH MIGRATION ================ 20790 Info: useSync: 1 useProxySync: 0 PRESSURE: 43481000 161.852 -121.5 -31.6745 -121.5 28.0369 201.535 -31.6745 201.535 -6.16294 GPRESSURE: 43481000 195.6 -265.351 130.432 -90.4085 122.47 149.13 -82.9698 135.42 -169.588 PRESSAVG: 43481000 61.9991 32.2115 7.9563 32.2115 -41.1038 26.6399 7.9563 26.6399 22.6068 GPRESSAVG: 43481000 61.5521 32.584 7.78418 33.7068 -41.4534 27.4106 8.94329 25.6772 22.9688 TIMING: 43481000 CPU: 20792.2, 0.00889314/step Wall: 20792.2, 0.00889314/step, 16.104 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43481000 1886.3774 10348.3284 6879.6188 81.7055 -67869.7527 -569.5397 0.0000 0.0000 21972.4446 -27270.8178 310.5037 -49243.2624 -27096.4345 310.6137 61.2419 49.4943 311930.8467 14.5007 14.3559 PRESSURE: 43481500 -719.814 127.516 -369.358 127.516 436.621 -313.678 -369.358 -313.678 -98.2341 GPRESSURE: 43481500 -744.349 -4.62686 -438.324 169.04 428.437 -68.5555 -245.172 -223.755 -76.8041 PRESSAVG: 43481500 42.1953 -13.2746 17.5403 -13.2746 -2.54926 -35.1931 17.5403 -35.1931 -21.0801 GPRESSAVG: 43481500 41.8815 -12.9597 17.5678 -13.1014 -3.27481 -34.4402 18.2747 -35.2658 -21.3874 TIMING: 43481500 CPU: 20796.7, 0.00895159/step Wall: 20796.7, 0.00895159/step, 16.2086 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43481500 1863.5862 10265.0706 6918.0138 81.5573 -67828.4250 -581.0397 0.0000 0.0000 21969.5849 -27311.6519 310.4633 -49281.2368 -27142.2774 309.7859 -127.1423 -130.9053 311444.9155 6.1886 5.7398 PRESSURE: 43482000 -295.804 -82.3981 -387.794 -82.3981 -426.359 -109.205 -387.794 -109.205 -76.1812 GPRESSURE: 43482000 -311.619 -115.381 -225.225 -25.0948 -235.907 -1.48192 -362.132 -253.756 -187.869 PRESSAVG: 43482000 14.762 27.9583 24.9532 27.9583 27.8239 -6.99663 24.9532 -6.99663 6.39432 GPRESSAVG: 43482000 15.0708 28.6471 25.6966 28.5265 28.7428 -7.46791 24.4067 -6.08054 6.9739 TIMING: 43482000 CPU: 20801.1, 0.00890605/step Wall: 20801.1, 0.00890605/step, 16.1249 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43482000 1860.1203 10388.9365 6879.2787 85.5235 -67979.8421 -571.4777 0.0000 0.0000 21910.5577 -27426.9031 309.6292 -49337.4608 -27263.2578 309.4526 -266.1145 -245.1317 310977.9471 16.3267 16.9291 LDB: ============= START OF LOAD BALANCING ============== 20803.9 LDB: ============== END OF LOAD BALANCING =============== 20803.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20803.9 LDB: ============= START OF LOAD BALANCING ============== 20804.3 LDB: Largest compute 2484 load 0.039472 is 13.1% of average load 0.301303 LDB: Average compute 0.011369 is 3.8% of average load 0.301303 LDB: TIME 20804.3 LOAD: AVG 0.301303 MAX 0.325198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20804.3 LOAD: AVG 0.301303 MAX 0.325198 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20804.3 LOAD: AVG 0.301303 MAX 0.319038 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20804.3 LDB: =============== DONE WITH MIGRATION ================ 20804.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43482500 -210.831 223.396 -19.9284 223.396 -43.4841 -315.987 -19.9284 -315.987 104.519 GPRESSURE: 43482500 -95.0364 211.965 -0.0877757 95.1093 71.8107 -259.145 -216.774 -287.641 -46.4706 PRESSAVG: 43482500 33.6373 21.1163 58.7592 21.1163 -56.7326 -20.9604 58.7592 -20.9604 14.765 GPRESSAVG: 43482500 32.0199 22.4882 58.1405 19.1292 -55.0513 -21.4348 58.7659 -19.4967 16.0102 TIMING: 43482500 CPU: 20805.6, 0.00895088/step Wall: 20805.6, 0.00895088/step, 16.2048 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43482500 1863.5244 10257.7817 6922.3374 88.6033 -68073.5545 -500.9161 0.0000 0.0000 22026.7624 -27415.4615 311.2713 -49442.2239 -27240.0584 309.6519 -49.9320 -23.2321 310800.4653 -2.7768 -2.3404 PRESSURE: 43483000 385.63 69.2275 57.9127 69.2275 -377.942 29.0068 57.9127 29.0068 -50.5899 GPRESSURE: 43483000 343.653 204.119 132.447 -134.319 -238.339 83.6204 169.677 32.7207 -66.3295 PRESSAVG: 43483000 22.487 31.6043 50.6352 31.6043 -7.90933 -15.2217 50.6352 -15.2217 -22.2476 GPRESSAVG: 43483000 23.1454 30.6112 51.5543 31.0511 -7.34923 -15.9969 51.2821 -13.5155 -21.6899 TIMING: 43483000 CPU: 20810, 0.0088808/step Wall: 20810, 0.0088808/step, 16.0767 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43483000 1865.0176 10387.1302 6904.3276 80.8425 -67841.2010 -609.6599 0.0000 0.0000 21893.9377 -27319.6053 309.3943 -49213.5429 -27146.4919 309.6327 -14.3005 12.9949 310645.4070 -2.5566 -1.9646 PRESSURE: 43483500 167.996 -15.8002 -132.962 -15.8002 185.504 177.008 -132.962 177.008 118.456 GPRESSURE: 43483500 271.688 95.7164 -114.984 46.7466 252.349 314.955 -86.2627 166.045 15.8667 PRESSAVG: 43483500 87.6803 -16.9128 -4.71365 -16.9128 -60.3324 -32.8515 -4.71365 -32.8515 -1.16955 GPRESSAVG: 43483500 88.1417 -15.8179 -3.98045 -15.1017 -61.1359 -31.2421 -6.97641 -32.9717 -0.976041 TIMING: 43483500 CPU: 20814.5, 0.00895047/step Wall: 20814.5, 0.00895047/step, 16.2016 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43483500 1861.0782 10387.8155 6852.4125 67.2202 -68012.7284 -465.9897 0.0000 0.0000 21746.8523 -27563.3395 307.3158 -49310.1918 -27400.8744 309.3973 157.3189 179.9677 310761.7930 8.7261 8.6766 LDB: ============= START OF LOAD BALANCING ============== 20818.2 LDB: ============== END OF LOAD BALANCING =============== 20818.2 LDB: =============== DONE WITH MIGRATION ================ 20818.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20818.6 LDB: Largest compute 136 load 0.041124 is 13.7% of average load 0.299688 LDB: Average compute 0.011308 is 3.8% of average load 0.299688 LDB: TIME 20818.6 LOAD: AVG 0.299688 MAX 0.320749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20818.6 LOAD: AVG 0.299688 MAX 0.320749 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20818.6 LOAD: AVG 0.299688 MAX 0.316879 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20818.6 LDB: =============== DONE WITH MIGRATION ================ 20818.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43484000 330.336 -451.671 82.0838 -451.671 -281.211 49.1749 82.0838 49.1749 -488.246 GPRESSURE: 43484000 222.129 -460.952 -46.0657 -346.489 -139.774 -68.8269 66.2951 110.87 -476.044 PRESSAVG: 43484000 36.5134 12.1121 19.2777 12.1121 -47.2706 -30.6503 19.2777 -30.6503 -34.2143 GPRESSAVG: 43484000 37.7322 10.0828 21.2782 11.216 -47.8197 -32.3574 19.824 -29.0961 -33.8822 TIMING: 43484000 CPU: 20819, 0.00891741/step Wall: 20819, 0.00891741/step, 16.1405 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43484000 1924.4897 10328.2839 6885.9815 82.3858 -67742.3842 -574.3282 0.0000 0.0000 21730.0780 -27365.4935 307.0787 -49095.5715 -27202.1124 308.9062 -146.3741 -131.2296 311303.0128 -14.9905 -14.6565 PRESSURE: 43484500 -174.413 204.913 -160.469 204.913 146.295 -198.935 -160.469 -198.935 -165.782 GPRESSURE: 43484500 -226.48 257.965 -213.057 201.947 33.0271 -106.239 -190.809 -242.151 -42.8062 PRESSAVG: 43484500 19.8147 -16.5505 -4.36005 -16.5505 -29.4284 -31.0821 -4.36005 -31.0821 9.28413 GPRESSAVG: 43484500 17.0965 -16.0098 -6.0189 -14.9061 -27.4031 -30.1357 -4.09787 -30.7756 9.50112 TIMING: 43484500 CPU: 20823.4, 0.00886562/step Wall: 20823.4, 0.00886562/step, 16.0455 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43484500 1892.3824 10400.7866 6818.8667 75.7211 -67783.0060 -718.9727 0.0000 0.0000 21841.5628 -27472.6590 308.6542 -49314.2219 -27306.7725 308.6746 -64.6334 -78.7532 310985.1704 -0.1099 -0.2685 WRITING COORDINATES TO DCD FILE AT STEP 43485000 WRITING COORDINATES TO RESTART FILE AT STEP 43485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43485000 -309.742 -284.385 150.797 -284.385 -1095.3 538.778 150.797 538.778 -632.729 GPRESSURE: 43485000 -268.205 -147.182 37.4144 -264.188 -990.069 472.317 303.036 401.993 -667.395 PRESSAVG: 43485000 35.8562 55.4038 7.50483 55.4038 -34.8077 -29.1738 7.50483 -29.1738 -14.2391 GPRESSAVG: 43485000 35.2536 55.4542 7.35672 55.32 -34.4201 -29.7173 8.64585 -29.9592 -14.086 TIMING: 43485000 CPU: 20827.8, 0.00891382/step Wall: 20827.8, 0.00891382/step, 16.1315 hours remaining, 3726.070312 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: 43485000 1946.4852 10277.9587 6890.2771 84.6263 -67704.5695 -721.3305 0.0000 0.0000 21790.9578 -27435.5950 307.9390 -49226.5527 -27256.8576 309.2018 -679.2572 -641.8898 310516.6142 -4.3969 -4.4175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43485000 LDB: ============= START OF LOAD BALANCING ============== 20832.5 LDB: ============== END OF LOAD BALANCING =============== 20832.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20832.5 LDB: ============= START OF LOAD BALANCING ============== 20832.8 LDB: Largest compute 137 load 0.038637 is 12.9% of average load 0.300366 LDB: Average compute 0.011394 is 3.8% of average load 0.300366 LDB: TIME 20832.8 LOAD: AVG 0.300366 MAX 0.326898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20832.8 LOAD: AVG 0.300366 MAX 0.326898 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20832.8 LOAD: AVG 0.300366 MAX 0.317328 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20832.9 LDB: =============== DONE WITH MIGRATION ================ 20832.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43485500 -682.477 -599.153 59.5065 -599.153 -210.573 -79.9979 59.5065 -79.9979 -99.0158 GPRESSURE: 43485500 -439.028 -528.326 155.344 -342.525 -246.112 -84.3358 -159.336 -172.03 -261.415 PRESSAVG: 43485500 -44.6701 23.3497 -33.7869 23.3497 21.9633 -19.5532 -33.7869 -19.5532 -3.70863 GPRESSAVG: 43485500 -43.1222 24.4289 -33.8845 25.7998 20.3038 -20.7959 -33.7739 -18.5348 -1.40181 TIMING: 43485500 CPU: 20832.3, 0.00895905/step Wall: 20832.3, 0.00895905/step, 16.2122 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43485500 1873.7769 10410.5255 6845.7308 88.1990 -67686.6329 -938.8911 0.0000 0.0000 22183.8189 -27223.4728 313.4907 -49407.2917 -27058.6563 310.4298 -330.6889 -315.5180 309621.9771 -8.8051 -8.0734 PRESSURE: 43486000 -288.859 -28.3297 -458.724 -28.3297 -927.657 -167.63 -458.724 -167.63 -1083.39 GPRESSURE: 43486000 -509.393 -43.6176 -422.947 38.4444 -719 -101.22 -473.136 -183.429 -1008.38 PRESSAVG: 43486000 11.5016 -15.0044 -15.1166 -15.0044 7.45071 -37.7223 -15.1166 -37.7223 -8.68061 GPRESSAVG: 43486000 11.3109 -13.8772 -14.2174 -15.1483 7.30149 -38.405 -17.5521 -39.1226 -10.1714 TIMING: 43486000 CPU: 20836.8, 0.00893143/step Wall: 20836.8, 0.00893143/step, 16.1609 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43486000 1944.1648 10363.6276 6839.0749 73.3937 -67689.5528 -799.9192 0.0000 0.0000 22016.0167 -27253.1944 311.1194 -49269.2111 -27073.1822 310.4790 -766.6362 -745.5896 310335.0951 3.4239 2.8137 PRESSURE: 43486500 -59.2358 -341.969 149.371 -341.969 -63.8481 -188.425 149.371 -188.425 -59.9465 GPRESSURE: 43486500 -303.759 -195.523 100.711 -465.623 65.014 -171.269 244.592 -151.017 49.4285 PRESSAVG: 43486500 -22.3201 -6.79634 49.3253 -6.79634 23.0115 -49.4318 49.3253 -49.4318 6.05967 GPRESSAVG: 43486500 -23.2675 -6.82326 50.4148 -7.62852 24.0241 -49.722 49.06 -47.7299 4.78432 TIMING: 43486500 CPU: 20841.2, 0.00888663/step Wall: 20841.2, 0.00888663/step, 16.0786 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43486500 1846.8653 10431.0212 6885.3223 82.7199 -67625.1197 -745.5331 0.0000 0.0000 21848.2852 -27276.4389 308.7492 -49124.7241 -27108.8630 310.5037 -61.0101 -63.1053 311413.8100 2.2504 1.8470 LDB: ============= START OF LOAD BALANCING ============== 20846.7 LDB: ============== END OF LOAD BALANCING =============== 20846.7 LDB: =============== DONE WITH MIGRATION ================ 20846.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20847.1 LDB: Largest compute 137 load 0.041158 is 13.6% of average load 0.301592 LDB: Average compute 0.011377 is 3.8% of average load 0.301592 LDB: TIME 20847.1 LOAD: AVG 0.301592 MAX 0.324145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20847.1 LOAD: AVG 0.301592 MAX 0.324145 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20847.1 LOAD: AVG 0.301592 MAX 0.319543 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20847.1 LDB: =============== DONE WITH MIGRATION ================ 20847.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43487000 -609.515 105.503 -45.8874 105.503 -129.372 64.6024 -45.8874 64.6024 -335.01 GPRESSURE: 43487000 -612.413 177.629 -106.758 -6.45779 -6.05363 134.052 52.1359 -97.7631 -335.352 PRESSAVG: 43487000 -29.1736 -1.33202 -8.7095 -1.33202 44.8498 33.0826 -8.7095 33.0826 -13.6943 GPRESSAVG: 43487000 -29.0204 -2.30235 -11.4984 0.741883 46.1392 32.2513 -7.8266 32.7871 -14.5424 TIMING: 43487000 CPU: 20845.7, 0.00892459/step Wall: 20845.7, 0.00892459/step, 16.1461 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43487000 1868.3265 10409.8808 6840.4754 89.9770 -67733.5418 -782.4491 0.0000 0.0000 21821.5483 -27485.7829 308.3713 -49307.3312 -27315.1184 309.6126 -357.9658 -317.9397 310581.9414 0.6607 0.8588 PRESSURE: 43487500 -147.906 -217.91 129.682 -217.91 -325.28 -225.028 129.682 -225.028 -169.098 GPRESSURE: 43487500 -87.3725 -242.267 68.8124 -197.773 -269.495 -206.45 75.2627 -10.752 -157.694 PRESSAVG: 43487500 -29.3091 -0.0476381 57.7758 -0.0476382 6.41531 23.0178 57.7758 23.0178 -20.6625 GPRESSAVG: 43487500 -27.3905 0.905639 58.3406 0.602428 6.32438 23.766 57.9009 21.8965 -20.6987 TIMING: 43487500 CPU: 20850.2, 0.00898552/step Wall: 20850.2, 0.00898552/step, 16.2551 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43487500 1867.1259 10279.6535 6839.7377 77.5875 -67610.8017 -798.1582 0.0000 0.0000 21827.3648 -27517.4906 308.4535 -49344.8553 -27345.5095 309.5179 -214.0949 -171.5206 311136.1983 -14.5188 -13.9216 PRESSURE: 43488000 -237.94 229.937 -231.68 229.937 -25.4156 -340.598 -231.68 -340.598 216.584 GPRESSURE: 43488000 -172.039 339.204 -344.758 200.648 -56.4902 -378.703 24.7625 -264.046 267.211 PRESSAVG: 43488000 -9.86121 98.7681 18.9184 98.7681 59.7254 42.1081 18.9184 42.1081 4.505 GPRESSAVG: 43488000 -9.2529 98.8363 18.7609 96.3685 59.2155 42.6244 18.7439 41.1427 4.72278 TIMING: 43488000 CPU: 20854.7, 0.00896501/step Wall: 20854.7, 0.008965/step, 16.2167 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43488000 1873.4713 10250.0332 6877.4625 74.9352 -67629.4906 -718.4815 0.0000 0.0000 22006.4313 -27265.6387 310.9840 -49272.0700 -27091.1037 309.3931 -15.5906 12.8937 310623.3324 18.1231 18.2284 PRESSURE: 43488500 -33.6764 166.363 123.491 166.363 443.696 144.226 123.491 144.226 480.787 GPRESSURE: 43488500 55.5966 69.7831 -63.4739 286.065 345.868 95.8866 16.0375 134.027 535.724 PRESSAVG: 43488500 -75.5489 56.946 44.8933 56.946 -63.4852 36.8526 44.8933 36.8526 -31.3213 GPRESSAVG: 43488500 -74.4096 56.0268 42.8511 55.4513 -64.6512 36.2774 45.3588 37.8987 -30.8326 TIMING: 43488500 CPU: 20859.2, 0.00902282/step Wall: 20859.2, 0.00902282/step, 16.32 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43488500 1907.8949 10370.1259 6861.0159 77.3340 -67837.6797 -481.2958 0.0000 0.0000 22151.9951 -26950.6096 313.0410 -49102.6047 -26772.8632 310.9169 296.9355 312.3961 311512.1033 -56.7851 -56.6312 LDB: ============= START OF LOAD BALANCING ============== 20861.1 LDB: ============== END OF LOAD BALANCING =============== 20861.1 LDB: =============== DONE WITH MIGRATION ================ 20861.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20861.5 LDB: Largest compute 2501 load 0.039089 is 13.0% of average load 0.300476 LDB: Average compute 0.011328 is 3.8% of average load 0.300476 LDB: TIME 20861.5 LOAD: AVG 0.300476 MAX 0.327391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20861.5 LOAD: AVG 0.300476 MAX 0.327391 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20861.5 LOAD: AVG 0.300476 MAX 0.31733 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20861.5 LDB: =============== DONE WITH MIGRATION ================ 20861.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43489000 -251.053 -362.474 96.0194 -362.474 -32.3204 51.6102 96.0194 51.6102 0.570322 GPRESSURE: 43489000 -221.912 -343.42 53.3588 -135.454 -44.7384 -5.35489 136.735 102.579 15.8921 PRESSAVG: 43489000 -52.3381 36.289 33.9784 36.289 4.51756 32.2966 33.9784 32.2966 -2.8281 GPRESSAVG: 43489000 -52.198 36.3753 35.8428 37.6393 5.66056 32.9241 32.8597 30.7856 -4.344 TIMING: 43489000 CPU: 20863.7, 0.00895/step Wall: 20863.7, 0.00895/step, 16.1871 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43489000 1868.5924 10385.8111 6868.2219 74.2210 -67567.9418 -854.7545 0.0000 0.0000 21826.3675 -27399.4824 308.4394 -49225.8499 -27226.8111 310.8306 -94.2679 -83.5862 310435.5465 -16.8829 -16.9605 PRESSURE: 43489500 -238.244 -4.72826 -189.045 -4.72826 420.313 -478.207 -189.045 -478.207 -274.259 GPRESSURE: 43489500 -181.311 159.925 -289.416 152.939 383.781 -461.065 11.1796 -574.526 -207.62 PRESSAVG: 43489500 58.2172 21.5469 9.64752 21.5469 13.4706 36.5394 9.64752 36.5394 -21.1585 GPRESSAVG: 43489500 57.4923 21.7552 7.62147 19.6455 12.1333 33.7371 9.80469 37.6617 -19.8016 TIMING: 43489500 CPU: 20868.1, 0.0089202/step Wall: 20868.1, 0.0089202/step, 16.1319 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43489500 1896.7422 10442.0136 6865.5288 71.7368 -67790.9050 -553.4672 0.0000 0.0000 21959.2784 -27109.0725 310.3177 -49068.3509 -26942.3560 311.9181 -30.7299 -1.7166 309738.8766 16.8431 16.6080 PRESSURE: 43490000 446.635 77.3389 142.634 77.3389 -283.412 -3.75422 142.634 -3.75422 -593.602 GPRESSURE: 43490000 390.129 97.0206 81.1896 164.606 -47.8007 -30.8041 221.691 -98.8805 -660.153 PRESSAVG: 43490000 28.7009 12.7647 -29.1165 12.7647 -33.8645 68.3719 -29.1165 68.3719 3.58594 GPRESSAVG: 43490000 28.4456 14.0408 -26.4424 12.1917 -32.0843 69.1902 -31.6198 70.0647 3.09653 TIMING: 43490000 CPU: 20872.6, 0.00887862/step Wall: 20872.6, 0.00887862/step, 16.0555 hours remaining, 3726.070312 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: 43490000 1847.5724 10398.5569 6791.4486 86.8637 -67809.7299 -503.9392 0.0000 0.0000 21975.7157 -27213.5118 310.5499 -49189.2275 -27044.0875 311.1464 -143.4598 -105.9416 310206.6253 -0.5259 -0.1807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43490000 WRITING COORDINATES TO DCD FILE AT STEP 43490000 WRITING COORDINATES TO RESTART FILE AT STEP 43490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43490000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 20875.4 LDB: ============== END OF LOAD BALANCING =============== 20875.4 LDB: =============== DONE WITH MIGRATION ================ 20875.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20875.8 LDB: Largest compute 2501 load 0.040435 is 13.4% of average load 0.301312 LDB: Average compute 0.011364 is 3.8% of average load 0.301312 LDB: TIME 20875.8 LOAD: AVG 0.301312 MAX 0.3185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20875.8 LOAD: AVG 0.301312 MAX 0.3185 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20875.8 LOAD: AVG 0.301312 MAX 0.3185 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20875.8 LDB: =============== DONE WITH MIGRATION ================ 20875.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43490500 334.8 272.262 -25.6187 272.262 298.186 177.092 -25.6187 177.092 734.494 GPRESSURE: 43490500 394.645 491.992 255.068 211.585 525.325 259.586 -114.692 83.5664 557.009 PRESSAVG: 43490500 10.0809 21.2026 24.3037 21.2026 10.1457 -21.1066 24.3037 -21.1066 23.2658 GPRESSAVG: 43490500 10.3664 19.9015 24.5295 20.9522 10.3106 -20.8055 25.7281 -21.1804 24.5696 TIMING: 43490500 CPU: 20877.1, 0.00899908/step Wall: 20877.1, 0.00899908/step, 16.2721 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43490500 1839.5686 10521.1424 6874.8429 84.2784 -68092.2907 -395.1800 0.0000 0.0000 21773.1159 -27394.5224 307.6869 -49167.6383 -27233.1876 309.3975 455.8269 492.3262 310944.6396 14.4975 15.0822 PRESSURE: 43491000 -527.882 179.975 339.763 179.975 844.512 27.6593 339.763 27.6593 -629.901 GPRESSURE: 43491000 -408.627 163.268 304.814 189.357 755.82 133.785 246.676 -5.17 -647.125 PRESSAVG: 43491000 57.6349 -2.40521 -3.72922 -2.40521 -77.9255 -1.97837 -3.72922 -1.97837 19.6666 GPRESSAVG: 43491000 55.9114 -2.0045 -4.51745 -1.8274 -77.0597 -2.818 -3.62962 -1.03955 18.2739 TIMING: 43491000 CPU: 20881.5, 0.00894154/step Wall: 20881.5, 0.00894154/step, 16.1668 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43491000 1848.8139 10367.2038 6824.0274 82.2618 -67979.4972 -569.8287 0.0000 0.0000 22021.9336 -27405.0853 311.2031 -49427.0190 -27234.1817 309.7311 -104.4236 -99.9771 310578.5427 -0.2080 -0.9581 PRESSURE: 43491500 248.99 349.479 335.092 349.479 565.732 -67.3501 335.092 -67.3501 662.729 GPRESSURE: 43491500 351.598 433.598 341.678 199.43 398.058 -0.740967 342.982 20.6258 777.834 PRESSAVG: 43491500 -22.0623 47.3934 -25.533 47.3934 22.3277 -14.9921 -25.533 -14.9921 22.2213 GPRESSAVG: 43491500 -23.4709 48.0749 -27.7798 45.4122 21.0209 -13.5918 -25.2105 -14.4524 23.892 TIMING: 43491500 CPU: 20886, 0.00891984/step Wall: 20886, 0.00891984/step, 16.1263 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43491500 1832.4501 10381.8060 6880.8847 82.1640 -68201.6213 -391.6987 0.0000 0.0000 21894.9700 -27521.0452 309.4089 -49416.0151 -27356.2429 308.3661 492.4838 509.1634 310759.2997 7.4956 7.1473 LDB: ============= START OF LOAD BALANCING ============== 20889.7 LDB: ============== END OF LOAD BALANCING =============== 20889.7 LDB: =============== DONE WITH MIGRATION ================ 20889.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20890.1 LDB: Largest compute 137 load 0.037732 is 12.5% of average load 0.301439 LDB: Average compute 0.011363 is 3.8% of average load 0.301439 LDB: TIME 20890.1 LOAD: AVG 0.301439 MAX 0.326207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20890.1 LOAD: AVG 0.301439 MAX 0.326207 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20890.1 LOAD: AVG 0.301439 MAX 0.318666 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20890.1 LDB: =============== DONE WITH MIGRATION ================ 20890.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43492000 -80.4283 257.211 244.546 257.211 318.329 -263.576 244.546 -263.576 -77.9774 GPRESSURE: 43492000 58.4273 70.3485 246.455 245.935 266.622 -325.092 393.488 -170.529 -53.9263 PRESSAVG: 43492000 31.8968 30.36 1.39311 30.36 -31.8389 -72.2447 1.39311 -72.2447 -9.37843 GPRESSAVG: 43492000 33.3157 29.3002 1.63891 29.8941 -34.7543 -73.1954 1.86441 -72.4108 -9.7351 TIMING: 43492000 CPU: 20890.5, 0.00892457/step Wall: 20890.5, 0.00892457/step, 16.1336 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43492000 1848.2863 10359.8431 6830.3261 80.7504 -67721.2510 -659.6792 0.0000 0.0000 21822.2993 -27439.4249 308.3819 -49261.7242 -27279.8307 308.1772 53.3077 90.3744 312163.4495 -3.1068 -3.7246 PRESSURE: 43492500 -335.856 -192.297 211.911 -192.297 125.301 -112.846 211.911 -112.846 -84.7304 GPRESSURE: 43492500 -427.137 -163.725 83.7266 -79.9417 121.362 -127.963 199.551 -100.291 -30.4411 PRESSAVG: 43492500 -51.4723 15.9586 -63.1124 15.9586 24.9253 -34.3661 -63.1124 -34.3661 6.98965 GPRESSAVG: 43492500 -52.2914 15.8333 -60.4115 14.1332 26.5079 -34.4625 -59.7115 -34.1908 7.45297 TIMING: 43492500 CPU: 20894.9, 0.00897387/step Wall: 20894.9, 0.00897387/step, 16.2215 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43492500 1857.1340 10237.3232 6909.2774 78.1736 -68129.9819 -550.4605 0.0000 0.0000 21687.9835 -27910.5506 306.4838 -49598.5341 -27745.8967 308.4018 -98.4285 -112.0718 309800.5336 -6.5191 -6.1102 PRESSURE: 43493000 -834.738 445.192 -284.223 445.192 9.84857 390.006 -284.223 390.006 120.441 GPRESSURE: 43493000 -671.712 504.257 -141.852 277.731 -118.643 363.415 -126.642 319.28 65.9011 PRESSAVG: 43493000 -98.7504 -0.939598 50.2439 -0.939598 -28.501 40.8172 50.2439 40.8172 -9.10378 GPRESSAVG: 43493000 -97.2038 1.17444 50.0819 -0.537906 -27.0987 38.7048 49.583 41.3419 -8.74209 TIMING: 43493000 CPU: 20899.5, 0.00903135/step Wall: 20899.5, 0.00903135/step, 16.3242 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43493000 1846.9663 10435.3805 6884.0437 81.7864 -67991.3159 -598.6694 0.0000 0.0000 21791.2514 -27550.5570 307.9432 -49341.8084 -27381.9338 307.3920 -234.8161 -241.4846 310946.1208 -45.4517 -44.3482 LDB: ============= START OF LOAD BALANCING ============== 20904.1 LDB: ============== END OF LOAD BALANCING =============== 20904.1 LDB: =============== DONE WITH MIGRATION ================ 20904.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20904.5 LDB: Largest compute 2510 load 0.036691 is 12.2% of average load 0.300349 LDB: Average compute 0.011323 is 3.8% of average load 0.300349 LDB: TIME 20904.5 LOAD: AVG 0.300349 MAX 0.335594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20904.5 LOAD: AVG 0.300349 MAX 0.335594 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20904.5 LOAD: AVG 0.300349 MAX 0.31817 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20904.5 LDB: =============== DONE WITH MIGRATION ================ 20904.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43493500 -405.877 211.263 376.468 211.263 47.5119 155.743 376.468 155.743 -338.145 GPRESSURE: 43493500 -409.038 323.206 351.778 176.627 56.4778 48.0737 149.012 6.13375 -385.024 PRESSAVG: 43493500 1.94913 -12.0366 -49.155 -12.0366 -32.0181 7.69411 -49.155 7.69411 -21.7688 GPRESSAVG: 43493500 3.47282 -10.3311 -49.8955 -10.9864 -31.6216 8.75158 -49.5549 5.2347 -23.7301 TIMING: 43493500 CPU: 20904, 0.00907758/step Wall: 20904, 0.00907758/step, 16.4065 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43493500 1831.3494 10406.0518 6840.2649 101.0713 -67804.5971 -801.3990 0.0000 0.0000 22039.6848 -27387.5738 311.4539 -49427.2586 -27220.0839 308.9483 -232.1698 -245.8614 311469.8323 -17.2793 -17.2930 PRESSURE: 43494000 -782.551 -11.9265 -218.211 -11.9265 -453.435 143.647 -218.211 143.647 372.852 GPRESSURE: 43494000 -945.56 245.423 -61.5946 104.578 -254.729 244.714 -183.916 90.4042 438.555 PRESSAVG: 43494000 36.2688 32.8389 49.7164 32.8389 -44.6631 -43.5645 49.7164 -43.5645 10.8051 GPRESSAVG: 43494000 37.2352 33.6634 51.5722 33.6186 -45.2501 -42.1319 49.4837 -43.6318 11.448 TIMING: 43494000 CPU: 20908.5, 0.00893089/step Wall: 20908.5, 0.00893089/step, 16.1401 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43494000 1864.5688 10322.3636 6886.5588 81.6932 -67997.9523 -653.2956 0.0000 0.0000 22025.8726 -27470.1909 311.2587 -49496.0636 -27293.1559 309.6237 -287.7112 -253.9111 310444.3013 0.8036 1.1444 PRESSURE: 43494500 -294.613 238.415 111.219 238.415 28.6214 -162.7 111.219 -162.7 -521.667 GPRESSURE: 43494500 -229.944 65.4071 307.677 200.246 -76.1615 -31.3611 227.208 -462.975 -363.936 PRESSAVG: 43494500 62.1436 11.2628 0.779979 11.2628 -69.8046 -62.7728 0.779979 -62.7728 -18.9428 GPRESSAVG: 43494500 63.3701 9.74141 0.0515279 10.2528 -67.5667 -62.7558 1.18999 -63.9875 -18.9252 TIMING: 43494500 CPU: 20912.9, 0.00890782/step Wall: 20912.9, 0.00890782/step, 16.0972 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43494500 1902.7904 10498.7501 6844.3390 83.1932 -67845.6499 -670.7378 0.0000 0.0000 21771.6326 -27415.6824 307.6659 -49187.3150 -27251.6758 309.0137 -262.5527 -223.3471 310320.4867 -8.8679 -7.7073 LDB: ============= START OF LOAD BALANCING ============== 20918.4 LDB: ============== END OF LOAD BALANCING =============== 20918.4 LDB: =============== DONE WITH MIGRATION ================ 20918.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20918.8 LDB: Largest compute 2484 load 0.037773 is 12.5% of average load 0.302604 LDB: Average compute 0.011419 is 3.8% of average load 0.302604 LDB: TIME 20918.8 LOAD: AVG 0.302604 MAX 0.330018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20918.8 LOAD: AVG 0.302604 MAX 0.330018 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20918.8 LOAD: AVG 0.302604 MAX 0.320053 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20918.8 LDB: =============== DONE WITH MIGRATION ================ 20918.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43495000 WRITING COORDINATES TO RESTART FILE AT STEP 43495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43495000 -285.59 17.1258 -85.1924 17.1258 -493.716 192.263 -85.1924 192.263 -832.078 GPRESSURE: 43495000 -336.706 -77.8146 -220.349 15.3221 -433.378 130.856 133.903 157.527 -708.117 PRESSAVG: 43495000 3.61228 19.2174 -48.9694 19.2174 21.1802 -35.84 -48.9694 -35.84 17.8149 GPRESSAVG: 43495000 1.68939 19.4293 -50.1925 21.162 21.0771 -37.5034 -48.3972 -34.7172 17.4687 TIMING: 43495000 CPU: 20917.4, 0.0089966/step Wall: 20917.4, 0.0089966/step, 16.2564 hours remaining, 3726.070312 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: 43495000 1877.7006 10296.6331 6850.3542 75.8081 -67504.1611 -808.6648 0.0000 0.0000 21836.5725 -27375.7574 308.5836 -49212.3299 -27204.1079 309.2057 -537.1280 -492.7336 311599.2570 14.2025 13.4117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43495000 PRESSURE: 43495500 70.6238 -266.54 37.5329 -266.54 75.7638 -324.207 37.5329 -324.207 623.228 GPRESSURE: 43495500 293.362 -173.033 -147.438 -201.753 191.436 -548.491 246.309 -325.668 346.143 PRESSAVG: 43495500 63.6077 -29.5435 -17.7067 -29.5435 -57.6216 87.9643 -17.7067 87.9643 21.839 GPRESSAVG: 43495500 67.5719 -29.6787 -18.8811 -28.4365 -58.834 87.3249 -15.7147 87.0375 21.0219 TIMING: 43495500 CPU: 20921.9, 0.00894364/step Wall: 20921.9, 0.00894364/step, 16.1594 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43495500 1921.1458 10490.7542 6840.6018 80.2775 -67937.3021 -685.5585 0.0000 0.0000 21900.5215 -27389.5597 309.4873 -49290.0813 -27212.9275 310.1604 256.5385 276.9804 310557.3515 9.2750 9.9199 PRESSURE: 43496000 -73.2939 293.495 476.036 293.495 -892.348 -19.3445 476.036 -19.3445 -362.672 GPRESSURE: 43496000 -86.1825 166.381 501.62 138.315 -884.578 -200.446 251.37 -145.562 -336.732 PRESSAVG: 43496000 -6.02716 37.8801 8.83604 37.8801 15.3981 15.971 8.83604 15.971 28.3293 GPRESSAVG: 43496000 -8.04064 36.2954 12.4377 37.461 16.2982 15.7875 5.52528 14.0302 28.4467 TIMING: 43496000 CPU: 20926.3, 0.00888911/step Wall: 20926.3, 0.00888911/step, 16.0597 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43496000 1910.0861 10300.7946 6822.5646 79.5464 -67892.5850 -617.6452 0.0000 0.0000 22030.8393 -27366.3991 311.3289 -49397.2384 -27194.3505 309.6455 -442.7716 -435.8310 312890.4359 12.5668 12.2348 PRESSURE: 43496500 426.129 -142.249 -106.401 -142.249 470.775 -364.476 -106.401 -364.476 54.5431 GPRESSURE: 43496500 348.468 -319.29 -29.0653 172.873 462.118 -315.213 53.0351 -107.447 131.564 PRESSAVG: 43496500 -22.2008 2.18113 -32.3407 2.18113 -14.383 -24.5019 -32.3407 -24.5019 -13.2757 GPRESSAVG: 43496500 -22.2187 1.67557 -32.3112 2.72082 -14.2161 -22.3675 -30.2525 -24.4419 -12.2033 TIMING: 43496500 CPU: 20930.8, 0.0088982/step Wall: 20930.8, 0.0088982/step, 16.0748 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43496500 1885.6119 10453.7860 6870.3914 72.8382 -67943.9316 -571.1305 0.0000 0.0000 21945.2193 -27287.2153 310.1190 -49232.4346 -27116.6255 310.9218 317.1491 314.0500 311208.7341 -16.6199 -16.2127 LDB: ============= START OF LOAD BALANCING ============== 20932.7 LDB: ============== END OF LOAD BALANCING =============== 20932.7 LDB: =============== DONE WITH MIGRATION ================ 20932.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20933.1 LDB: Largest compute 104 load 0.039293 is 13.1% of average load 0.300802 LDB: Average compute 0.011335 is 3.8% of average load 0.300802 LDB: TIME 20933.1 LOAD: AVG 0.300802 MAX 0.318802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20933.1 LOAD: AVG 0.300802 MAX 0.318802 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20933.1 LOAD: AVG 0.300802 MAX 0.318802 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20933.1 LDB: =============== DONE WITH MIGRATION ================ 20933.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43497000 234.239 -79.0708 -86.0092 -79.0708 275.916 143.25 -86.0092 143.25 -146.843 GPRESSURE: 43497000 232.904 -1.93769 -130.67 -65.1965 317.638 67.794 -32.3032 322.917 -158.27 PRESSAVG: 43497000 -5.71905 -18.0572 -33.4287 -18.0572 -45.3093 -12.5813 -33.4287 -12.5813 17.2466 GPRESSAVG: 43497000 -5.69235 -17.2366 -33.946 -17.8959 -44.6452 -11.3638 -37.0179 -11.8438 18.5452 TIMING: 43497000 CPU: 20935.2, 0.00890082/step Wall: 20935.2, 0.00890082/step, 16.0783 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43497000 1887.4082 10271.4329 6933.3936 75.8249 -68031.1331 -548.4802 0.0000 0.0000 21742.2534 -27669.3004 307.2508 -49411.5538 -27493.6792 309.3396 121.1041 130.7575 310859.1063 -11.2606 -10.5974 PRESSURE: 43497500 -536.27 110.405 -214.844 110.405 118.309 -87.3578 -214.844 -87.3578 246.24 GPRESSURE: 43497500 -441.217 69.6193 -326.714 186.682 178.074 -117.679 -46.7311 -51.9054 116.598 PRESSAVG: 43497500 -20.0405 -29.2049 -4.26719 -29.2049 43.6753 19.6462 -4.26719 19.6462 -40.9196 GPRESSAVG: 43497500 -19.3615 -29.9801 -4.98785 -28.9356 43.8491 19.2695 -6.45995 19.939 -41.473 TIMING: 43497500 CPU: 20939.7, 0.00886532/step Wall: 20939.7, 0.00886532/step, 16.013 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43497500 1842.0168 10377.2869 6914.9949 79.3906 -67549.4596 -675.8319 0.0000 0.0000 21915.0240 -27096.5783 309.6923 -49011.6023 -26922.8402 310.2710 -57.2403 -48.8486 312345.4581 -5.7616 -5.6618 PRESSURE: 43498000 -881.198 -20.6987 60.3345 -20.6987 71.1525 4.77468 60.3345 4.77468 -740.052 GPRESSURE: 43498000 -729.074 -92.6935 163.75 164.657 -24.9315 105.322 -22.8126 -4.46523 -724.816 PRESSAVG: 43498000 -77.6418 -38.3987 47.0022 -38.3987 46.5294 -12.4673 47.0022 -12.4673 14.5767 GPRESSAVG: 43498000 -79.1527 -37.9343 47.1347 -38.1395 45.1526 -10.0995 47.9345 -11.4139 15.8216 TIMING: 43498000 CPU: 20944.1, 0.00888052/step Wall: 20944.1, 0.00888052/step, 16.0392 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43498000 1910.0283 10474.6999 6880.3429 86.9663 -67846.4381 -574.3617 0.0000 0.0000 22088.5306 -26980.2318 312.1442 -49068.7624 -26809.9308 311.8297 -516.6990 -492.9407 311861.8660 -5.5119 -6.0595 LDB: ============= START OF LOAD BALANCING ============== 20946.9 LDB: ============== END OF LOAD BALANCING =============== 20946.9 LDB: =============== DONE WITH MIGRATION ================ 20946.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20947.3 LDB: Largest compute 280 load 0.039140 is 13.0% of average load 0.300677 LDB: Average compute 0.011325 is 3.8% of average load 0.300677 LDB: TIME 20947.3 LOAD: AVG 0.300677 MAX 0.32132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20947.3 LOAD: AVG 0.300677 MAX 0.32132 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20947.3 LOAD: AVG 0.300677 MAX 0.318546 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20947.3 LDB: =============== DONE WITH MIGRATION ================ 20947.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43498500 328.795 160.993 -127.333 160.993 272.021 -143.633 -127.333 -143.633 -62.1447 GPRESSURE: 43498500 282.126 139.167 -76.4925 -21.6664 312.746 -197.234 -29.3009 52.4157 66.4737 PRESSAVG: 43498500 -71.748 8.68511 50.7539 8.68511 50.9877 -39.2818 50.7539 -39.2818 -24.4762 GPRESSAVG: 43498500 -72.8509 7.63281 51.6237 7.52336 53.0158 -41.5653 50.2581 -40.3222 -25.2995 TIMING: 43498500 CPU: 20948.6, 0.00893551/step Wall: 20948.6, 0.00893551/step, 16.1373 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43498500 1852.4668 10272.4055 6840.0575 81.5784 -68054.4775 -379.0350 0.0000 0.0000 22198.3764 -27188.6278 313.6965 -49387.0042 -27010.1250 311.5056 179.5569 220.4487 310887.2429 -15.0788 -15.0448 PRESSURE: 43499000 -378.971 341.843 27.9133 341.843 -34.4536 -81.7837 27.9133 -81.7837 -258.636 GPRESSURE: 43499000 -448.336 363.06 161.195 359.225 -97.7457 -172.405 174.165 -200.236 -96.1747 PRESSAVG: 43499000 -55.7785 9.96581 -8.53074 9.96581 66.8198 42.9026 -8.53074 42.9026 34.2991 GPRESSAVG: 43499000 -54.4806 6.49803 -7.7759 11.36 65.1436 43.0597 -6.25648 41.5458 35.5493 TIMING: 43499000 CPU: 20953, 0.00891338/step Wall: 20953, 0.00891337/step, 16.0961 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43499000 1931.7056 10448.9580 6881.7738 86.0220 -67793.4841 -565.0548 0.0000 0.0000 21846.4024 -27163.6772 308.7225 -49010.0796 -26986.6368 310.9328 -224.0202 -214.0855 311034.0976 15.1135 15.4041 PRESSURE: 43499500 -80.0662 -240.266 -358.236 -240.266 -374.115 -286.758 -358.236 -286.758 376.364 GPRESSURE: 43499500 -134.377 -60.2163 -139.525 -202.631 -172.738 -236.033 -201.699 -8.22761 343.793 PRESSAVG: 43499500 -51.0241 37.4818 -51.3427 37.4818 52.8522 11.0745 -51.3427 11.0745 -28.8581 GPRESSAVG: 43499500 -52.7717 37.0929 -50.7178 36.9295 52.7603 11.1742 -51.5523 11.9382 -29.6552 TIMING: 43499500 CPU: 20957.5, 0.00897061/step Wall: 20957.5, 0.00897061/step, 16.1982 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43499500 1908.6535 10448.6964 6901.7437 87.5215 -67722.6929 -543.0957 0.0000 0.0000 21718.7153 -27200.4582 306.9181 -48919.1734 -27050.4089 310.4560 -25.9390 12.2259 310470.8783 -9.0100 -9.8889 LDB: ============= START OF LOAD BALANCING ============== 20961.2 LDB: ============== END OF LOAD BALANCING =============== 20961.2 LDB: =============== DONE WITH MIGRATION ================ 20961.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20961.6 LDB: Largest compute 104 load 0.037114 is 12.3% of average load 0.301508 LDB: Average compute 0.011370 is 3.8% of average load 0.301508 LDB: TIME 20961.6 LOAD: AVG 0.301508 MAX 0.324273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20961.6 LOAD: AVG 0.301508 MAX 0.324273 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20961.6 LOAD: AVG 0.301508 MAX 0.319513 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20961.6 LDB: =============== DONE WITH MIGRATION ================ 20961.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43500000 WRITING COORDINATES TO RESTART FILE AT STEP 43500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43500000 510.178 -471.042 -385.27 -471.042 -109.444 -67.1632 -385.27 -67.1632 257.145 GPRESSURE: 43500000 549.547 -422.013 -480.579 -297.104 -82.6607 -161.003 -256.24 128.873 209.967 PRESSAVG: 43500000 10.776 -2.8543 -41.2877 -2.8543 26.6221 -2.10232 -41.2877 -2.10232 1.63556 GPRESSAVG: 43500000 11.4334 -3.42503 -41.9126 -0.845085 25.1144 -2.378 -40.9293 -2.34402 1.71419 TIMING: 43500000 CPU: 20962, 0.00898937/step Wall: 20962, 0.00898937/step, 16.2308 hours remaining, 3726.070312 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: 43500000 1819.1306 10498.8228 6893.2924 81.8621 -68082.9137 -552.3360 0.0000 0.0000 21926.3732 -27415.7685 309.8527 -49342.1417 -27237.1039 311.5247 219.2927 225.6180 309906.4671 13.0112 12.7540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43500000 PRESSURE: 43500500 324.275 294.502 202.082 294.502 872.625 -251.422 202.082 -251.422 153.633 GPRESSURE: 43500500 223.944 208.662 142.807 130.989 970.954 -440.539 68.9779 -268.307 184.72 PRESSAVG: 43500500 -30.655 -18.4834 -72.1962 -18.4834 91.9145 -75.739 -72.1962 -75.739 -2.10531 GPRESSAVG: 43500500 -31.6327 -18.0951 -72.8718 -18.8557 92.595 -77.6167 -71.6879 -75.2904 -1.99746 TIMING: 43500500 CPU: 20966.5, 0.00893012/step Wall: 20966.5, 0.00893012/step, 16.1226 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43500500 1833.8832 10546.6950 6832.6820 85.9178 -67903.9473 -617.1681 0.0000 0.0000 22044.9820 -27176.9555 311.5288 -49221.9375 -27015.7062 310.5458 450.1776 459.8726 309738.4954 19.7181 19.6549 PRESSURE: 43501000 -155.481 109.133 192.899 109.133 -41.8703 39.1068 192.899 39.1068 517.532 GPRESSURE: 43501000 -199.651 115.989 139.287 155.998 -28.3417 210.226 195.172 -55.0621 571.019 PRESSAVG: 43501000 -33.6508 37.7632 -24.6064 37.7632 85.5358 -18.3326 -24.6064 -18.3326 4.6458 GPRESSAVG: 43501000 -32.4967 36.0588 -22.6454 38.6644 84.8026 -18.0085 -26.6008 -20.2397 4.22359 TIMING: 43501000 CPU: 20970.9, 0.00894996/step Wall: 20970.9, 0.00894996/step, 16.1572 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43501000 1900.4171 10260.8967 6903.1884 77.8567 -67701.2425 -618.9453 0.0000 0.0000 21834.9824 -27342.8464 308.5612 -49177.8288 -27168.2956 310.5360 106.7268 114.3420 310402.3097 18.8436 18.8432 LDB: ============= START OF LOAD BALANCING ============== 20975.6 LDB: ============== END OF LOAD BALANCING =============== 20975.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 20975.6 LDB: ============= START OF LOAD BALANCING ============== 20975.9 LDB: Largest compute 2484 load 0.036975 is 12.2% of average load 0.302350 LDB: Average compute 0.011352 is 3.8% of average load 0.302350 LDB: TIME 20975.9 LOAD: AVG 0.30235 MAX 0.325479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20975.9 LOAD: AVG 0.30235 MAX 0.325479 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20975.9 LOAD: AVG 0.30235 MAX 0.320156 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20975.9 LDB: =============== DONE WITH MIGRATION ================ 20975.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43501500 -91.7516 135.779 216.518 135.779 641.104 -63.5761 216.518 -63.5761 -878.834 GPRESSURE: 43501500 11.0493 200.444 57.9914 157.487 593.808 -184.371 170.056 16.1506 -887.205 PRESSAVG: 43501500 -42.886 60.5872 -60.3509 60.5872 44.1982 36.3561 -60.3509 36.3561 34.9545 GPRESSAVG: 43501500 -43.4764 61.9712 -60.546 59.3685 44.6779 38.3274 -60.5844 36.6331 33.0463 TIMING: 43501500 CPU: 20975.4, 0.00896284/step Wall: 20975.4, 0.00896284/step, 16.1792 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43501500 1824.8092 10433.0651 6847.1986 76.4807 -67795.5424 -807.7181 0.0000 0.0000 21920.4717 -27501.2353 309.7693 -49421.7070 -27342.1700 309.7732 -109.8270 -94.1158 310581.5616 12.0889 11.4159 PRESSURE: 43502000 8.99999 -203.589 -15.5455 -203.589 -95.8996 -470.907 -15.5455 -470.907 358.473 GPRESSURE: 43502000 199.528 -288.364 -177.91 -370.162 -202.014 -284.421 -124.464 -500.043 246.882 PRESSAVG: 43502000 -34.7833 -0.169838 -23.3616 -0.169839 33.3011 13.1946 -23.3616 13.1946 12.7858 GPRESSAVG: 43502000 -36.1286 -0.71406 -24.0881 1.30713 35.0049 13.3734 -23.291 12.0354 12.0172 TIMING: 43502000 CPU: 20979.9, 0.00893828/step Wall: 20979.9, 0.00893829/step, 16.1336 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43502000 1824.6577 10330.7384 6897.6230 81.0857 -67883.4171 -530.6796 0.0000 0.0000 21906.2946 -27373.6972 309.5689 -49279.9918 -27209.1969 309.1414 90.5244 81.4654 311398.3926 3.7678 3.6312 PRESSURE: 43502500 181.089 -152.259 -30.3099 -152.259 233.758 318.153 -30.3099 318.153 915.098 GPRESSURE: 43502500 195.769 -21.7853 -82.3701 -189.319 334.488 277.409 -63.4852 -77.2494 853.017 PRESSAVG: 43502500 47.3768 9.62423 -27.5017 9.62423 -37.6978 39.5238 -27.5017 39.5238 16.7703 GPRESSAVG: 43502500 48.1601 10.3853 -27.0029 9.68746 -38.2176 42.3773 -26.0336 37.2893 15.3506 TIMING: 43502500 CPU: 20984.3, 0.00889711/step Wall: 20984.3, 0.00889711/step, 16.058 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43502500 1846.5416 10399.6767 6856.2016 78.8859 -67776.5078 -517.5277 0.0000 0.0000 21783.7190 -27329.0108 307.8367 -49112.7298 -27159.2687 309.5397 443.3148 461.0913 310821.9185 8.8164 8.4310 LDB: ============= START OF LOAD BALANCING ============== 20989.9 LDB: ============== END OF LOAD BALANCING =============== 20989.9 LDB: =============== DONE WITH MIGRATION ================ 20989.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 20990.2 LDB: Largest compute 2616 load 0.037246 is 12.4% of average load 0.300075 LDB: Average compute 0.011338 is 3.8% of average load 0.300075 LDB: TIME 20990.2 LOAD: AVG 0.300075 MAX 0.320282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 20990.2 LOAD: AVG 0.300075 MAX 0.320282 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 20990.2 LOAD: AVG 0.300075 MAX 0.317892 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 20990.2 LDB: =============== DONE WITH MIGRATION ================ 20990.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43503000 243.224 -76.4274 231.492 -76.4274 141.106 445.737 231.492 445.737 270.857 GPRESSURE: 43503000 184.434 -115.85 249.009 -148.961 255.718 144.654 91.0972 343.435 201.86 PRESSAVG: 43503000 -85.3271 6.5494 -48.1827 6.5494 22.4084 -36.75 -48.1827 -36.75 44.9317 GPRESSAVG: 43503000 -86.1827 8.35092 -47.6233 6.84176 20.7287 -37.9345 -46.8476 -37.9634 45.4705 TIMING: 43503000 CPU: 20988.8, 0.00893259/step Wall: 20988.8, 0.00893259/step, 16.1208 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43503000 1863.2060 10275.9662 6917.2718 77.3677 -67814.0112 -583.9766 0.0000 0.0000 22114.6048 -27149.5713 312.5126 -49264.1761 -26979.9248 309.8323 218.3957 214.0039 310632.8278 -5.9957 -6.6611 PRESSURE: 43503500 -477.762 57.6129 492.202 57.6129 -105.412 -167.337 492.202 -167.337 -458.189 GPRESSURE: 43503500 -540.134 129.476 600.565 116.955 -2.01498 -208.636 431.691 78.5309 -422.07 PRESSAVG: 43503500 -28.8101 69.8203 -17.7552 69.8203 40.5597 -27.8206 -17.7552 -27.8206 -5.65515 GPRESSAVG: 43503500 -28.9193 69.4903 -18.131 67.4104 40.1997 -27.3877 -16.9917 -27.7356 -5.92039 TIMING: 43503500 CPU: 20993.3, 0.00893503/step Wall: 20993.3, 0.00893502/step, 16.124 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43503500 1896.9972 10454.4898 6866.5568 84.6577 -67769.9371 -677.3489 0.0000 0.0000 21852.9921 -27291.5924 308.8157 -49144.5845 -27126.1571 310.7707 -347.1210 -321.4061 310118.9500 2.0315 1.7867 PRESSURE: 43504000 2.45546 -133.072 -529.682 -133.072 608.576 157.103 -529.682 157.103 604.747 GPRESSURE: 43504000 -43.9149 -113.112 -543.319 -284.323 724.246 50.0181 -524.256 86.7897 614.024 PRESSAVG: 43504000 -34.2215 76.0372 -41.8284 76.0372 70.6301 39.6878 -41.8284 39.6878 1.67424 GPRESSAVG: 43504000 -34.9126 75.7916 -40.5351 76.4048 70.1177 39.6929 -41.9817 39.3819 2.05282 TIMING: 43504000 CPU: 20997.7, 0.00894366/step Wall: 20997.7, 0.00894366/step, 16.1383 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43504000 1821.3788 10494.6772 6859.3350 90.8033 -67893.1110 -577.6880 0.0000 0.0000 22085.6510 -27118.9536 312.1035 -49204.6046 -26949.9923 310.7616 405.2597 431.4517 310395.5956 12.6943 12.4193 PRESSURE: 43504500 182.815 -399.856 -32.0309 -399.856 352.305 -63.7324 -32.0309 -63.7324 -238.942 GPRESSURE: 43504500 282.141 -492.986 -110.176 -358.265 278.566 78.8263 -101.971 -289.496 -173.323 PRESSAVG: 43504500 -34.4963 11.2606 -39.1074 11.2606 -4.65423 23.5028 -39.1074 23.5028 -31.4354 GPRESSAVG: 43504500 -35.4157 11.0032 -38.2242 10.8487 -4.08261 22.822 -37.2559 22.843 -30.6251 TIMING: 43504500 CPU: 21002.2, 0.00894494/step Wall: 21002.2, 0.00894494/step, 16.1394 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43504500 1890.5321 10425.3915 6861.2299 79.9043 -67933.2742 -540.5188 0.0000 0.0000 22010.3148 -27206.4205 311.0389 -49216.7353 -27038.8558 311.5695 98.7258 129.1278 309246.3651 -23.5287 -23.3745 LDB: ============= START OF LOAD BALANCING ============== 21004.2 LDB: ============== END OF LOAD BALANCING =============== 21004.2 LDB: =============== DONE WITH MIGRATION ================ 21004.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21004.5 LDB: Largest compute 280 load 0.036679 is 12.1% of average load 0.302453 LDB: Average compute 0.011406 is 3.8% of average load 0.302453 LDB: TIME 21004.5 LOAD: AVG 0.302453 MAX 0.322182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21004.5 LOAD: AVG 0.302453 MAX 0.322182 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21004.5 LOAD: AVG 0.302453 MAX 0.320422 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21004.5 LDB: =============== DONE WITH MIGRATION ================ 21004.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43505000 WRITING COORDINATES TO RESTART FILE AT STEP 43505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43505000 513.837 111.526 79.1756 111.526 -226.444 3.18806 79.1756 3.18806 144.136 GPRESSURE: 43505000 508.397 62.3452 114.035 184.648 -254.935 244.267 196.616 -223.839 177.043 PRESSAVG: 43505000 29.6201 37.9692 11.7212 37.9692 -47.1877 -1.268 11.7212 -1.268 13.912 GPRESSAVG: 43505000 29.5334 36.4282 10.4779 38.3657 -45.7888 1.11403 11.6937 -0.605737 13.1236 TIMING: 43505000 CPU: 21006.7, 0.00902274/step Wall: 21006.7, 0.00902274/step, 16.2785 hours remaining, 3726.070312 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: 43505000 1861.4158 10385.8752 6851.7146 79.3343 -67754.1346 -767.4921 0.0000 0.0000 21943.4974 -27399.7896 310.0946 -49343.2870 -27227.1765 309.9567 143.8428 143.5015 309562.7305 -1.2185 -1.0439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43505000 PRESSURE: 43505500 134.161 35.6775 58.5336 35.6775 313.645 -337.051 58.5336 -337.051 -143.835 GPRESSURE: 43505500 211.072 -89.1489 47.9864 2.80295 345.921 -356.716 -106.123 -480.743 -200.543 PRESSAVG: 43505500 27.6311 5.84308 -5.34249 5.84308 -5.33339 -36.0894 -5.34249 -36.0894 -6.18732 GPRESSAVG: 43505500 28.8178 8.54328 -6.36214 3.98017 -4.50718 -37.6372 -5.34259 -36.0316 -7.2378 TIMING: 43505500 CPU: 21011.2, 0.00894914/step Wall: 21011.2, 0.00894914/step, 16.1445 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43505500 1892.8648 10363.5393 6925.1273 80.1689 -67952.9368 -496.5557 0.0000 0.0000 21944.8084 -27242.9838 310.1132 -49187.7922 -27074.0529 309.8551 101.3235 118.8168 311241.6221 5.3701 5.6909 PRESSURE: 43506000 -506.189 -203.389 208.35 -203.389 -72.055 -80.3395 208.35 -80.3395 127.225 GPRESSURE: 43506000 -395.835 -303.132 278.877 -121.77 -90.9978 67.1702 101.814 -101.484 117.179 PRESSAVG: 43506000 -0.352078 22.3344 -27.2174 22.3344 -15.6936 12.0138 -27.2174 12.0138 26.062 GPRESSAVG: 43506000 -0.3725 21.7502 -27.0624 21.8032 -15.5953 14.0078 -27.5408 11.0764 27.6504 TIMING: 43506000 CPU: 21015.6, 0.00885905/step Wall: 21015.6, 0.00885905/step, 15.9807 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43506000 1857.6566 10310.3547 6899.0828 78.8637 -67913.6117 -607.0793 0.0000 0.0000 21797.6731 -27577.0601 308.0339 -49374.7332 -27402.1555 310.4079 -150.3396 -123.2180 310875.5547 3.3388 3.8942 LDB: ============= START OF LOAD BALANCING ============== 21018.5 LDB: ============== END OF LOAD BALANCING =============== 21018.5 LDB: =============== DONE WITH MIGRATION ================ 21018.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21018.8 LDB: Largest compute 137 load 0.039434 is 13.1% of average load 0.301034 LDB: Average compute 0.011358 is 3.8% of average load 0.301034 LDB: TIME 21018.8 LOAD: AVG 0.301034 MAX 0.321053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21018.8 LOAD: AVG 0.301034 MAX 0.321053 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21018.8 LOAD: AVG 0.301034 MAX 0.3188 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21018.8 LDB: =============== DONE WITH MIGRATION ================ 21018.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43506500 604.131 155.114 277.167 155.114 351.35 133.921 277.167 133.921 -102.79 GPRESSURE: 43506500 514.474 176.803 238.169 330.119 407.448 255.964 344.586 194.331 -42.9629 PRESSAVG: 43506500 2.01468 -7.90686 -21.5149 -7.90686 0.908536 47.3549 -21.5149 47.3549 -21.5791 GPRESSAVG: 43506500 1.49568 -7.58162 -22.6726 -7.14039 -0.177267 46.9307 -21.4502 46.9745 -21.247 TIMING: 43506500 CPU: 21020.1, 0.00890931/step Wall: 21020.1, 0.0089093/step, 16.0702 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43506500 1837.3858 10279.9450 6857.3162 79.9901 -68120.4223 -529.4262 0.0000 0.0000 21854.7881 -27740.4233 308.8410 -49595.2115 -27574.6415 308.3045 284.2303 292.9864 310032.1451 -6.2186 -6.6429 PRESSURE: 43507000 -379.293 -247.162 266.496 -247.162 -275.521 103.373 266.496 103.373 99.5828 GPRESSURE: 43507000 -404.746 -146.638 249.464 -208.427 -241.595 166.78 298.47 140.908 176.392 PRESSAVG: 43507000 5.84051 63.4121 -47.5553 63.4121 -35.4494 -18.1159 -47.5553 -18.1159 -9.31714 GPRESSAVG: 43507000 6.16065 61.7677 -47.0444 61.8944 -35.2041 -18.1464 -47.6054 -16.4121 -8.70105 TIMING: 43507000 CPU: 21024.5, 0.00888931/step Wall: 21024.5, 0.00888931/step, 16.0329 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43507000 1855.6914 10498.3921 6826.0973 84.5259 -68368.1255 -499.7836 0.0000 0.0000 21852.5918 -27750.6106 308.8100 -49603.2024 -27584.9927 308.6188 -185.0770 -156.6496 309192.5931 -12.9754 -12.5815 PRESSURE: 43507500 -237.849 -89.2155 331.844 -89.2155 194.943 -12.1103 331.844 -12.1103 63.1556 GPRESSURE: 43507500 -71.6541 -192.383 499.474 -123.397 20.1029 49.3424 241.997 -179.096 62.9118 PRESSAVG: 43507500 -30.881 -17.8396 -43.6802 -17.8396 34.2271 -25.7603 -43.6802 -25.7603 -15.7085 GPRESSAVG: 43507500 -29.6435 -18.5904 -43.2954 -16.3121 33.6326 -25.3797 -44.4636 -26.9942 -14.4114 TIMING: 43507500 CPU: 21029, 0.00895684/step Wall: 21029, 0.00895684/step, 16.1534 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43507500 1910.5525 10334.4910 6828.0273 81.2945 -68109.7627 -586.9481 0.0000 0.0000 21774.7387 -27767.6068 307.7098 -49542.3455 -27593.5434 308.5362 6.7499 3.7868 308395.8463 -4.1208 -3.4741 LDB: ============= START OF LOAD BALANCING ============== 21032.8 LDB: ============== END OF LOAD BALANCING =============== 21032.8 LDB: =============== DONE WITH MIGRATION ================ 21032.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21033.1 LDB: Largest compute 98 load 0.037567 is 12.5% of average load 0.301122 LDB: Average compute 0.011417 is 3.8% of average load 0.301122 LDB: TIME 21033.1 LOAD: AVG 0.301122 MAX 0.324403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21033.1 LOAD: AVG 0.301122 MAX 0.324403 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21033.1 LOAD: AVG 0.301122 MAX 0.317931 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21033.1 LDB: =============== DONE WITH MIGRATION ================ 21033.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43508000 -26.7019 -165.069 -129.285 -165.069 -308.523 169.379 -129.285 169.379 180.573 GPRESSURE: 43508000 -110.027 -57.2381 -144.243 -151.448 -112.735 58.9378 -15.7955 149.427 60.2767 PRESSAVG: 43508000 -54.8249 -49.1892 -29.8866 -49.1892 45.4142 -40.9834 -29.8866 -40.9834 -5.77512 GPRESSAVG: 43508000 -56.4605 -48.9201 -29.475 -50.6514 44.5695 -40.8238 -30.864 -42.2805 -6.07665 TIMING: 43508000 CPU: 21033.5, 0.00895772/step Wall: 21033.5, 0.00895772/step, 16.1538 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43508000 1868.3164 10384.9918 6885.0550 75.9854 -67923.9457 -661.0355 0.0000 0.0000 21753.9170 -27616.7156 307.4156 -49370.6326 -27449.3376 309.0133 -51.5505 -54.1617 309922.9464 -5.0619 -5.9892 PRESSURE: 43508500 -415.378 52.6124 -174.036 52.6124 683.423 -486.645 -174.036 -486.645 269.833 GPRESSURE: 43508500 -370.035 62.1497 -208.475 56.9467 615.02 -577.038 -185.326 -571.472 299.493 PRESSAVG: 43508500 17.7492 -56.0087 27.7828 -56.0087 6.63956 -13.8368 27.7828 -13.8368 -25.9811 GPRESSAVG: 43508500 16.8039 -56.3099 30.5037 -55.3458 6.35878 -14.0106 28.526 -12.1733 -25.5301 TIMING: 43508500 CPU: 21037.9, 0.00888035/step Wall: 21037.9, 0.00888035/step, 16.013 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43508500 1889.8124 10417.8482 6896.6062 92.3772 -67994.4149 -578.3224 0.0000 0.0000 21756.1479 -27519.9453 307.4471 -49276.0932 -27360.4463 309.3273 179.2926 181.4926 309784.7401 -0.5308 -0.7891 PRESSURE: 43509000 -342.545 203.78 -273.826 203.78 -123.156 -165.636 -273.826 -165.636 -129.757 GPRESSURE: 43509000 -323.127 148.34 -167.532 200.692 -163.925 35.9467 -134.714 -173.474 34.5596 PRESSAVG: 43509000 35.5206 -13.8539 -45.489 -13.8539 -20.232 35.6486 -45.489 35.6486 6.53066 GPRESSAVG: 43509000 36.0521 -15.178 -46.5563 -10.7729 -20.9481 36.6503 -44.0903 32.8747 6.33374 TIMING: 43509000 CPU: 21042.4, 0.00887338/step Wall: 21042.4, 0.00887338/step, 15.9992 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43509000 1865.2571 10354.9117 6885.5467 76.7181 -67506.5537 -830.0009 0.0000 0.0000 21920.7983 -27233.3229 309.7739 -49154.1211 -27063.7723 309.6380 -198.4861 -150.8307 310370.7170 7.2731 7.1459 LDB: ============= START OF LOAD BALANCING ============== 21047 LDB: ============== END OF LOAD BALANCING =============== 21047 LDB: =============== DONE WITH MIGRATION ================ 21047 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21047.3 LDB: Largest compute 104 load 0.038028 is 12.6% of average load 0.302048 LDB: Average compute 0.011391 is 3.8% of average load 0.302048 LDB: TIME 21047.3 LOAD: AVG 0.302048 MAX 0.322793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21047.3 LOAD: AVG 0.302048 MAX 0.322793 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21047.3 LOAD: AVG 0.302048 MAX 0.320085 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21047.3 LDB: =============== DONE WITH MIGRATION ================ 21047.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43509500 777.402 -350.91 344.759 -350.91 51.4314 -165.549 344.759 -165.549 77.8781 GPRESSURE: 43509500 803.826 -356.69 153.69 -198.336 7.28257 -219.856 184.39 -372.976 136.366 PRESSAVG: 43509500 -39.3307 -23.2405 -50.8283 -23.2405 25.5055 23.4845 -50.8283 23.4845 11.9223 GPRESSAVG: 43509500 -41.7587 -21.3968 -52.2671 -24.3969 25.3197 22.1432 -51.0788 23.3775 11.548 TIMING: 43509500 CPU: 21046.8, 0.00892623/step Wall: 21046.8, 0.00892622/step, 16.0932 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43509500 1829.6901 10288.6368 6852.2097 84.2318 -67928.7844 -608.9731 0.0000 0.0000 21870.2571 -27612.7319 309.0596 -49482.9891 -27438.9226 309.8388 302.2372 315.8249 309716.0304 -0.6343 -1.6304 WRITING COORDINATES TO DCD FILE AT STEP 43510000 WRITING COORDINATES TO RESTART FILE AT STEP 43510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43510000 -118.776 408.735 31.0145 408.735 -20.6919 -136.895 31.0145 -136.895 87.5691 GPRESSURE: 43510000 -86.4672 300.488 -3.60165 357.425 -69.0195 -160.359 48.4267 -128.385 141.444 PRESSAVG: 43510000 17.7739 -37.1579 80.6979 -37.1579 27.7016 -15.2349 80.6979 -15.2349 -10.1576 GPRESSAVG: 43510000 18.3689 -37.3536 83.0623 -37.3135 28.8919 -14.4052 80.2792 -13.0593 -10.9314 TIMING: 43510000 CPU: 21051.3, 0.00889549/step Wall: 21051.3, 0.00889549/step, 16.0366 hours remaining, 3726.070312 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: 43510000 1858.8014 10280.8324 6821.6475 84.9622 -67730.0756 -663.5018 0.0000 0.0000 21993.1050 -27354.2289 310.7957 -49347.3339 -27181.2972 308.9376 -17.2997 -4.6810 312078.2913 11.7726 12.1098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43510000 PRESSURE: 43510500 -195.258 -372.585 -183.941 -372.585 -161.359 305.842 -183.941 305.842 -413.273 GPRESSURE: 43510500 -171.509 -147.458 -114.646 -223.578 -118.248 365.812 -180.058 102.496 -451.039 PRESSAVG: 43510500 -6.40388 4.51056 9.27678 4.51056 -4.20703 -45.2946 9.27678 -45.2946 53.7877 GPRESSAVG: 43510500 -5.57818 5.96596 9.10349 5.25392 -5.0222 -42.8727 11.7341 -45.3887 54.4774 TIMING: 43510500 CPU: 21055.7, 0.00891711/step Wall: 21055.7, 0.00891711/step, 16.0743 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43510500 1838.3444 10386.5753 6878.7785 71.1234 -67694.6592 -707.1181 0.0000 0.0000 21869.5317 -27357.4240 309.0494 -49226.9557 -27186.1814 308.7240 -256.6300 -246.9322 310910.0686 14.3923 14.6257 LDB: ============= START OF LOAD BALANCING ============== 21061.2 LDB: ============== END OF LOAD BALANCING =============== 21061.2 LDB: =============== DONE WITH MIGRATION ================ 21061.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21061.6 LDB: Largest compute 136 load 0.037552 is 12.5% of average load 0.300426 LDB: Average compute 0.011339 is 3.8% of average load 0.300426 LDB: TIME 21061.6 LOAD: AVG 0.300426 MAX 0.325287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21061.6 LOAD: AVG 0.300426 MAX 0.325287 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21061.6 LOAD: AVG 0.300426 MAX 0.317926 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21061.6 LDB: =============== DONE WITH MIGRATION ================ 21061.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43511000 -245.74 349.688 51.6885 349.688 381.268 37.789 51.6885 37.789 391.232 GPRESSURE: 43511000 -61.2754 277.571 125.342 433.246 390.891 218.078 -16.5672 -10.8173 249.783 PRESSAVG: 43511000 -50.7158 50.4067 47.127 50.4067 38.0342 65.47 47.127 65.47 -0.892948 GPRESSAVG: 43511000 -52.7063 50.205 46.6942 49.7758 36.772 66.8744 45.3324 64.3485 -0.61447 TIMING: 43511000 CPU: 21060.2, 0.00889676/step Wall: 21060.2, 0.00889675/step, 16.0364 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43511000 1838.9120 10238.3194 6861.2600 83.1126 -67830.0332 -488.3846 0.0000 0.0000 22037.9477 -27258.8661 311.4294 -49296.8138 -27068.7491 310.1713 175.5863 193.1329 309984.4543 -4.5248 -5.5162 PRESSURE: 43511500 -0.269575 -95.2504 30.5168 -95.2504 -679.391 -31.8178 30.5168 -31.8178 -44.0002 GPRESSURE: 43511500 -13.2738 -298.272 217.054 -56.732 -588.904 -146.83 -67.1939 21.3124 -54.5303 PRESSAVG: 43511500 53.1314 6.27054 -23.8671 6.27054 -66.7345 40.2646 -23.8671 40.2646 18.2897 GPRESSAVG: 43511500 52.5454 5.82008 -23.0776 6.61369 -67.1831 37.8171 -21.1652 41.0571 17.8875 TIMING: 43511500 CPU: 21064.6, 0.00889417/step Wall: 21064.6, 0.00889418/step, 16.0305 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43511500 1814.7608 10385.9701 6857.8930 76.6609 -67784.5070 -567.4661 0.0000 0.0000 22120.8709 -27095.8174 312.6012 -49216.6883 -26922.4948 310.3275 -241.2201 -218.9027 311676.7622 1.5622 1.0833 PRESSURE: 43512000 273.831 -138.303 92.7031 -138.303 -566.124 -146.466 92.7031 -146.466 -222.846 GPRESSURE: 43512000 325.341 -80.4505 217.357 45.5328 -479.477 -87.8147 175.586 -360.288 -301.955 PRESSAVG: 43512000 56.3825 16.0609 56.3398 16.0609 -33.3523 -2.19763 56.3398 -2.19763 -14.4977 GPRESSAVG: 43512000 54.0639 15.2713 55.445 17.165 -34.2254 -1.02134 56.9354 -1.19542 -14.0517 TIMING: 43512000 CPU: 21069.1, 0.00884668/step Wall: 21069.1, 0.00884668/step, 15.9437 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43512000 1879.7429 10255.6822 6896.7032 88.1857 -67820.6630 -658.5592 0.0000 0.0000 21920.9776 -27437.9306 309.7764 -49358.9082 -27264.7587 310.4532 -171.7131 -152.0300 310025.8597 2.8442 1.9289 PRESSURE: 43512500 -74.0442 -69.8527 -526.056 -69.8527 -323.381 42.8675 -526.056 42.8675 -207.443 GPRESSURE: 43512500 -83.309 -227.916 -544.525 -208.023 -233.747 27.7007 -557.739 -12.9774 -214.04 PRESSAVG: 43512500 28.2945 -60.6859 1.44718 -60.6859 -45.3348 14.9879 1.44718 14.9879 11.1755 GPRESSAVG: 43512500 30.785 -60.5909 0.845168 -58.9222 -45.4909 12.735 1.31284 15.0556 12.9122 TIMING: 43512500 CPU: 21073.5, 0.00889628/step Wall: 21073.5, 0.00889628/step, 16.0318 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43512500 1905.6441 10426.4953 6884.4152 88.6177 -67897.0309 -518.7904 0.0000 0.0000 21836.2138 -27274.4351 308.5786 -49110.6490 -27107.6477 309.9641 -201.6228 -177.0319 311184.2068 -1.9549 -0.5979 LDB: ============= START OF LOAD BALANCING ============== 21075.5 LDB: ============== END OF LOAD BALANCING =============== 21075.5 LDB: =============== DONE WITH MIGRATION ================ 21075.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21075.8 LDB: Largest compute 98 load 0.040246 is 13.4% of average load 0.300577 LDB: Average compute 0.011357 is 3.8% of average load 0.300577 LDB: TIME 21075.8 LOAD: AVG 0.300577 MAX 0.32417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21075.8 LOAD: AVG 0.300577 MAX 0.32417 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21075.8 LOAD: AVG 0.300577 MAX 0.318573 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21075.8 LDB: =============== DONE WITH MIGRATION ================ 21075.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43513000 -439.172 29.8338 -313.012 29.8338 751.244 -119.165 -313.012 -119.165 211.676 GPRESSURE: 43513000 -279.216 98.0688 -227.416 -186.673 614.498 40.235 -303.08 -246.672 226.142 PRESSAVG: 43513000 -36.3484 -23.1905 31.998 -23.1905 11.2673 23.9247 31.998 23.9247 -12.1254 GPRESSAVG: 43513000 -37.1176 -21.8203 32.9216 -24.3164 12.3961 23.1428 34.8012 24.6646 -11.5636 TIMING: 43513000 CPU: 21078, 0.00895609/step Wall: 21078, 0.00895609/step, 16.1384 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43513000 1871.3122 10383.3430 6854.6325 91.6804 -67543.0851 -731.1999 0.0000 0.0000 21799.0379 -27274.2791 308.0532 -49073.3170 -27101.1497 310.1161 174.5827 187.1413 311135.6176 -12.4022 -12.0950 PRESSURE: 43513500 543.153 349.51 -427.307 349.51 190.315 460.853 -427.307 460.853 -471.636 GPRESSURE: 43513500 533.011 282.325 -452.982 273.196 219.872 237.687 -262.245 542.583 -410.116 PRESSAVG: 43513500 2.61552 35.1374 -17.7066 35.1374 -36.9857 52.1905 -17.7066 52.1905 -7.45223 GPRESSAVG: 43513500 2.87452 35.6549 -19.3773 35.9945 -36.8199 52.2734 -17.9538 51.718 -6.22635 TIMING: 43513500 CPU: 21082.4, 0.0089145/step Wall: 21082.4, 0.0089145/step, 16.0622 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43513500 1887.0576 10627.6402 6898.8256 81.0099 -67860.6275 -612.6949 0.0000 0.0000 22063.4781 -26915.3109 311.7901 -48978.7890 -26750.7805 311.7564 87.2776 114.2554 309854.7656 -13.9408 -13.3906 PRESSURE: 43514000 -85.4192 174.357 -74.8435 174.357 68.3454 -257.55 -74.8435 -257.55 -678.183 GPRESSURE: 43514000 -117.363 15.2055 13.4027 -4.99227 28.4793 -376.286 -85.1607 -22.891 -568.265 PRESSAVG: 43514000 45.637 72.6148 -15.929 72.6148 40.1888 13.0911 -15.929 13.0911 25.6351 GPRESSAVG: 43514000 46.7453 75.7888 -14.996 73.3344 38.8711 13.6216 -15.9609 15.5612 25.4047 TIMING: 43514000 CPU: 21086.9, 0.00895393/step Wall: 21086.9, 0.00895393/step, 16.132 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43514000 1900.7704 10367.9226 6958.4107 80.9221 -67657.8098 -661.4593 0.0000 0.0000 21971.4358 -27039.8075 310.4895 -49011.2433 -26859.1015 312.9985 -231.7524 -219.0495 310453.4977 37.1536 37.0070 LDB: ============= START OF LOAD BALANCING ============== 21089.8 LDB: ============== END OF LOAD BALANCING =============== 21089.8 LDB: =============== DONE WITH MIGRATION ================ 21089.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21090.1 LDB: Largest compute 104 load 0.041049 is 13.6% of average load 0.302442 LDB: Average compute 0.011371 is 3.8% of average load 0.302442 LDB: TIME 21090.1 LOAD: AVG 0.302442 MAX 0.326275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21090.1 LOAD: AVG 0.302442 MAX 0.326275 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21090.1 LOAD: AVG 0.302442 MAX 0.319074 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21090.1 LDB: =============== DONE WITH MIGRATION ================ 21090.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43514500 -68.4511 186.663 -69.0366 186.663 -322.933 345.485 -69.0366 345.485 164.816 GPRESSURE: 43514500 107.919 285.471 44.0243 176.356 -513.69 381.21 -132.006 281.127 195.774 PRESSAVG: 43514500 19.7762 36.4401 34.0424 36.4401 -74.791 46.0122 34.0424 46.0122 0.522746 GPRESSAVG: 43514500 20.1637 35.4818 34.1091 35.4029 -73.0978 44.9153 31.9448 44.31 2.12789 TIMING: 43514500 CPU: 21091.4, 0.00889576/step Wall: 21091.4, 0.00889577/step, 16.026 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43514500 1843.8600 10261.5831 6860.3636 90.0216 -67610.9299 -708.3570 0.0000 0.0000 21956.7629 -27306.6957 310.2821 -49263.4586 -27133.8625 310.3272 -75.5227 -69.9990 310438.7245 -18.1640 -16.9354 WRITING COORDINATES TO DCD FILE AT STEP 43515000 WRITING COORDINATES TO RESTART FILE AT STEP 43515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43515000 -440.443 136.714 50.0118 136.714 174.411 -174.202 50.0118 -174.202 263.185 GPRESSURE: 43515000 -424.903 -53.9364 -36.9317 103.995 210.558 -57.6434 192.951 -94.6127 273.346 PRESSAVG: 43515000 59.2185 29.6666 14.73 29.6666 -52.2454 52.1027 14.73 52.1027 -21.5481 GPRESSAVG: 43515000 58.1621 32.0126 16.1317 29.4095 -52.2495 52.2881 13.5762 50.3484 -21.4433 TIMING: 43515000 CPU: 21095.8, 0.0089142/step Wall: 21095.8, 0.0089142/step, 16.0579 hours remaining, 3726.070312 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: 43515000 1891.7893 10471.3961 6937.9180 104.1755 -67732.3851 -552.5892 0.0000 0.0000 21932.6188 -26947.0767 309.9409 -48879.6955 -26777.9007 311.6489 -0.9493 19.6670 311899.6703 -4.8583 -5.1769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43515000 PRESSURE: 43515500 383.126 50.6235 130.827 50.6235 411.153 -49.7785 130.827 -49.7785 72.2708 GPRESSURE: 43515500 500.356 91.3505 284.417 -6.87712 466.439 -85.2591 2.0559 -11.8985 -111.375 PRESSAVG: 43515500 115.606 37.4411 34.1178 37.4411 -97.202 48.1204 34.1178 48.1204 -2.9427 GPRESSAVG: 43515500 115.65 37.2063 35.2997 40.0692 -98.7545 46.9268 32.5986 45.3234 -3.2153 TIMING: 43515500 CPU: 21100.2, 0.00883782/step Wall: 21100.2, 0.00883782/step, 15.9191 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43515500 1887.5975 10413.4889 6875.9340 76.8994 -67689.8573 -555.6131 0.0000 0.0000 22042.7192 -26948.8314 311.4968 -48991.5506 -26780.1558 312.0809 288.8498 285.1402 312132.8999 5.1539 4.5601 LDB: ============= START OF LOAD BALANCING ============== 21104 LDB: ============== END OF LOAD BALANCING =============== 21104 LDB: =============== DONE WITH MIGRATION ================ 21104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21104.3 LDB: Largest compute 2616 load 0.038527 is 12.8% of average load 0.300288 LDB: Average compute 0.011334 is 3.8% of average load 0.300288 LDB: TIME 21104.3 LOAD: AVG 0.300288 MAX 0.329606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21104.3 LOAD: AVG 0.300288 MAX 0.329606 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21104.3 LOAD: AVG 0.300288 MAX 0.317111 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21104.3 LDB: =============== DONE WITH MIGRATION ================ 21104.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43516000 191.452 116.557 -34.9517 116.557 -369.513 369.798 -34.9517 369.798 67.5256 GPRESSURE: 43516000 251.623 187.421 -8.67328 265.2 -337.633 335.636 -80.5339 373.528 74.3329 PRESSAVG: 43516000 25.4199 13.8221 33.2532 13.8221 34.0216 57.192 33.2532 57.192 9.24606 GPRESSAVG: 43516000 24.7663 11.0713 34.8374 14.168 33.5567 56.716 34.0753 56.0751 10.6605 TIMING: 43516000 CPU: 21104.7, 0.00890571/step Wall: 21104.7, 0.00890571/step, 16.0402 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43516000 1918.3326 10450.9675 6929.5438 81.4233 -67883.6819 -559.5083 0.0000 0.0000 22197.8642 -26865.0588 313.6892 -49062.9230 -26691.2969 311.8749 -36.8450 -3.8926 309849.8736 22.8958 22.9945 PRESSURE: 43516500 -880.725 84.6554 -2.52748 84.6554 -298.729 147.984 -2.52748 147.984 46.334 GPRESSURE: 43516500 -963.603 120.402 100.206 -10.3986 -153.296 415.616 -84.2624 122.755 33.2607 PRESSAVG: 43516500 67.0987 18.2586 26.5972 18.2586 -95.3608 -6.48217 26.5972 -6.48217 25.4477 GPRESSAVG: 43516500 68.4909 18.2055 26.2752 17.6712 -96.3879 -4.72289 28.1087 -7.53643 26.0945 TIMING: 43516500 CPU: 21109.1, 0.00886978/step Wall: 21109.1, 0.00886978/step, 15.9742 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43516500 1925.6612 10434.0503 6974.6234 76.6978 -67519.5111 -713.8921 0.0000 0.0000 21855.1525 -26967.2180 308.8462 -48822.3705 -26793.2148 311.9882 -377.7068 -361.2129 311488.4988 -0.9382 -0.6008 PRESSURE: 43517000 39.2423 241.188 296.39 241.188 -481.018 182.449 296.39 182.449 -273.299 GPRESSURE: 43517000 63.3961 154.574 353.797 304.936 -348.521 71.7299 226.518 188.899 -401.841 PRESSAVG: 43517000 -29.0905 11.8958 -4.85654 11.8958 12.6244 39.4204 -4.85654 39.4204 5.78537 GPRESSAVG: 43517000 -30.2531 11.6185 -5.59921 12.1788 16.2206 37.6801 -4.61357 41.8028 6.62528 TIMING: 43517000 CPU: 21113.6, 0.00890863/step Wall: 21113.6, 0.00890863/step, 16.043 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43517000 1876.3891 10490.9440 6905.5125 79.0233 -67601.0608 -829.7642 0.0000 0.0000 21988.9998 -27089.9563 310.7377 -49078.9560 -26919.5223 311.5787 -238.3581 -228.9890 310085.6217 -3.5603 -2.4691 LDB: ============= START OF LOAD BALANCING ============== 21118.2 LDB: ============== END OF LOAD BALANCING =============== 21118.2 LDB: =============== DONE WITH MIGRATION ================ 21118.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21118.6 LDB: Largest compute 2616 load 0.037970 is 12.6% of average load 0.302077 LDB: Average compute 0.011390 is 3.8% of average load 0.302077 LDB: TIME 21118.6 LOAD: AVG 0.302077 MAX 0.319875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21118.6 LOAD: AVG 0.302077 MAX 0.319875 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21118.6 LOAD: AVG 0.302077 MAX 0.319875 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21118.6 LDB: =============== DONE WITH MIGRATION ================ 21118.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43517500 196.079 -19.852 -131.585 -19.852 488.061 274.341 -131.585 274.341 516.671 GPRESSURE: 43517500 160.919 28.3802 -319.882 -46.957 571.712 96.3047 -119.811 204.493 508.542 PRESSAVG: 43517500 -23.6168 1.48023 45.9057 1.48023 18.862 -26.2068 45.9057 -26.2068 -28.296 GPRESSAVG: 43517500 -24.2332 -0.313438 45.4954 0.388394 18.9362 -27.5942 44.4604 -27.6406 -28.3476 TIMING: 43517500 CPU: 21118.1, 0.00895578/step Wall: 21118.1, 0.00895578/step, 16.1266 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43517500 1843.5624 10409.1748 6895.8342 69.7138 -67817.3219 -540.5632 0.0000 0.0000 21927.5070 -27212.0931 309.8687 -49139.6000 -27037.6082 311.3755 400.2702 413.7241 311153.7616 -11.0169 -11.2148 PRESSURE: 43518000 -102.241 -44.0444 408.539 -44.0444 -557.511 109.816 408.539 109.816 -394.984 GPRESSURE: 43518000 -175.453 -167.945 316.095 15.5613 -410.108 150.823 442.686 47.7294 -422.823 PRESSAVG: 43518000 25.4236 7.00588 19.6727 7.00588 -16.548 32.3239 19.6727 32.3239 -19.1856 GPRESSAVG: 43518000 24.996 4.87637 17.7406 7.93415 -14.8705 33.1171 20.9725 30.5554 -19.2322 TIMING: 43518000 CPU: 21122.5, 0.00892328/step Wall: 21122.5, 0.00892328/step, 16.0669 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43518000 1908.7360 10480.8656 6901.3553 75.9601 -67776.6548 -709.3426 0.0000 0.0000 21782.7336 -27336.3468 307.8228 -49119.0804 -27162.0855 309.9344 -351.5788 -336.1283 310516.7590 -3.4366 -3.0356 PRESSURE: 43518500 -309.332 124.227 -55.839 124.227 -1158.69 202.522 -55.839 202.522 -742.39 GPRESSURE: 43518500 -373.315 -46.3495 -82.3001 268.094 -1136.29 325.631 -92.3845 150.356 -672.395 PRESSAVG: 43518500 33.9911 -45.3577 39.7703 -45.3577 -0.889452 -2.77662 39.7703 -2.77662 -10.6381 GPRESSAVG: 43518500 33.4644 -47.7806 40.598 -45.4474 -2.03123 -1.1341 39.3122 -2.11291 -9.9534 TIMING: 43518500 CPU: 21127, 0.00889217/step Wall: 21127, 0.00889217/step, 16.0096 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43518500 1900.1000 10391.9632 6945.3521 82.6105 -67711.7698 -669.2576 0.0000 0.0000 21972.9938 -27088.0078 310.5115 -49061.0016 -26911.3349 310.5003 -736.8032 -727.3319 312752.2139 7.4878 7.1599 LDB: ============= START OF LOAD BALANCING ============== 21132.5 LDB: ============== END OF LOAD BALANCING =============== 21132.5 LDB: =============== DONE WITH MIGRATION ================ 21132.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21132.8 LDB: Largest compute 104 load 0.041615 is 13.8% of average load 0.301447 LDB: Average compute 0.011371 is 3.8% of average load 0.301447 LDB: TIME 21132.8 LOAD: AVG 0.301447 MAX 0.3327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21132.8 LOAD: AVG 0.301447 MAX 0.3327 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21132.8 LOAD: AVG 0.301447 MAX 0.318619 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21132.9 LDB: =============== DONE WITH MIGRATION ================ 21132.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43519000 -119.569 65.5177 61.7614 65.5177 -268.652 251.813 61.7614 251.813 102.163 GPRESSURE: 43519000 -223.989 126.034 18.4963 187.959 -188.86 301.191 -37.3069 232.659 155.799 PRESSAVG: 43519000 23.4718 25.6349 73.7049 25.6349 4.7468 -28.723 73.7049 -28.723 0.0320719 GPRESSAVG: 43519000 21.7237 24.3386 73.1572 26.7002 4.35878 -30.5688 73.749 -27.9614 -0.964764 TIMING: 43519000 CPU: 21131.4, 0.00895579/step Wall: 21131.4, 0.00895579/step, 16.1229 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43519000 1914.8810 10409.1485 6893.8404 82.3136 -67672.8036 -626.9333 0.0000 0.0000 21935.1791 -27064.3742 309.9771 -48999.5534 -26890.4324 310.4390 -95.3525 -85.6836 311369.5500 9.4169 8.3726 PRESSURE: 43519500 618.409 -113.449 -155.77 -113.449 28.186 398.2 -155.77 398.2 262.639 GPRESSURE: 43519500 647.656 -55.2292 -241.11 -141.563 99.2235 400.874 -169.283 206.751 233.311 PRESSAVG: 43519500 71.1513 2.51654 10.0871 2.51654 -37.994 -25.2252 10.0871 -25.2252 -18.9991 GPRESSAVG: 43519500 71.5212 1.81922 11.1901 2.6134 -36.996 -22.1563 9.55399 -26.1518 -19.7155 TIMING: 43519500 CPU: 21135.9, 0.00896122/step Wall: 21135.9, 0.00896122/step, 16.1314 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43519500 1895.9655 10351.5022 6904.2935 88.1868 -68220.2634 -353.2522 0.0000 0.0000 22137.3214 -27196.2462 312.8337 -49333.5676 -27032.3873 311.2888 303.0778 326.7302 310293.9404 4.7194 4.9366 WRITING COORDINATES TO DCD FILE AT STEP 43520000 WRITING COORDINATES TO RESTART FILE AT STEP 43520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43520000 -188.725 491.374 146.34 491.374 -214.455 224.254 146.34 224.254 131.821 GPRESSURE: 43520000 -153.691 512.651 64.9467 379.134 -122.65 32.6605 63.2579 143.59 -33.3654 PRESSAVG: 43520000 9.82405 32.7621 -59.7039 32.7621 -35.2183 -0.514133 -59.7039 -0.514133 25.2771 GPRESSAVG: 43520000 10.6655 34.0137 -61.1675 32.7761 -34.3404 -1.13022 -60.6329 -0.309589 25.4329 TIMING: 43520000 CPU: 21140.4, 0.00891181/step Wall: 21140.4, 0.00891181/step, 16.0413 hours remaining, 3726.070312 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: 43520000 1884.3589 10366.5433 6884.0046 80.0615 -67873.0177 -485.4741 0.0000 0.0000 21844.4440 -27299.0796 308.6949 -49143.5236 -27131.1376 310.3661 -90.4532 -103.2356 309864.9799 -0.0390 0.5860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43520000 PRESSURE: 43520500 224.478 -40.4223 -102.609 -40.4223 -316.273 57.6421 -102.609 57.6421 544.863 GPRESSURE: 43520500 77.0335 -51.8464 -82.0375 106.28 -281.254 -39.9267 20.7133 119.664 638.692 PRESSAVG: 43520500 45.8201 -11.4738 3.21396 -11.4738 -44.0005 64.0677 3.21396 64.0677 -17.9845 GPRESSAVG: 43520500 44.6122 -11.72 2.09667 -11.3575 -43.6182 63.1427 5.35086 65.6959 -17.4809 TIMING: 43520500 CPU: 21144.8, 0.00887812/step Wall: 21144.8, 0.00887812/step, 15.9794 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43520500 1788.1746 10507.9265 6855.8111 96.2174 -68000.5107 -496.9001 0.0000 0.0000 21889.4421 -27359.8391 309.3308 -49249.2812 -27182.3627 310.1426 151.0227 144.8236 311382.1428 -5.3883 -5.4957 LDB: ============= START OF LOAD BALANCING ============== 21146.8 LDB: ============== END OF LOAD BALANCING =============== 21146.8 LDB: =============== DONE WITH MIGRATION ================ 21146.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21147.1 LDB: Largest compute 2539 load 0.039253 is 13.0% of average load 0.301697 LDB: Average compute 0.011336 is 3.8% of average load 0.301697 LDB: TIME 21147.1 LOAD: AVG 0.301697 MAX 0.322776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21147.1 LOAD: AVG 0.301697 MAX 0.322776 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21147.1 LOAD: AVG 0.301697 MAX 0.318259 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21147.1 LDB: =============== DONE WITH MIGRATION ================ 21147.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43521000 -17.4398 -157.055 400.74 -157.055 35.6892 -136.18 400.74 -136.18 -495.728 GPRESSURE: 43521000 190.718 -202.382 381.985 12.0718 -54.3936 -304.588 91.5317 -236.015 -562.663 PRESSAVG: 43521000 3.3387 -17.4379 29.2128 -17.4379 -83.8015 -28.1472 29.2128 -28.1472 -38.4283 GPRESSAVG: 43521000 5.65511 -16.8598 31.0986 -17.7795 -80.9956 -27.3581 25.0666 -26.3981 -40.6785 TIMING: 43521000 CPU: 21149.3, 0.00895032/step Wall: 21149.3, 0.00895032/step, 16.1081 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43521000 1872.1450 10309.7236 6907.7267 88.9945 -67824.9002 -574.7818 0.0000 0.0000 22055.7941 -27165.2981 311.6816 -49221.0922 -26994.8628 310.1402 -159.1597 -142.1129 312374.1818 -39.6304 -38.6730 PRESSURE: 43521500 53.5899 71.1373 -159.298 71.1373 -9.92215 209.101 -159.298 209.101 -505.629 GPRESSURE: 43521500 24.1113 -22.9997 -229.813 -2.54947 -10.5832 135.367 -252.075 50.5708 -407.668 PRESSAVG: 43521500 34.0644 25.2839 33.5915 25.2839 -16.7248 31.7562 33.5915 31.7562 -21.5056 GPRESSAVG: 43521500 33.2412 21.7521 32.2097 26.7747 -15.258 33.5867 35.3802 34.3991 -20.1297 TIMING: 43521500 CPU: 21153.8, 0.00890217/step Wall: 21153.8, 0.00890217/step, 16.0202 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43521500 1837.6421 10311.4359 6911.1264 88.1413 -67739.5702 -627.5027 0.0000 0.0000 21783.5876 -27435.1396 307.8349 -49218.7272 -27266.4882 310.1813 -153.9871 -131.3799 311007.1386 -1.3887 -0.7155 PRESSURE: 43522000 -246.133 477.993 -183.153 477.993 -13.6965 -13.2572 -183.153 -13.2572 -32.651 GPRESSURE: 43522000 -83.3333 471.143 70.3229 443.751 53.7727 64.1902 105.725 -219.048 -183.251 PRESSAVG: 43522000 13.8673 32.5792 3.75326 32.5792 -9.84513 -2.36748 3.75326 -2.36748 36.1675 GPRESSAVG: 43522000 13.3523 35.3479 4.42403 32.9605 -10.5132 -2.91074 3.89491 -0.49487 36.3251 TIMING: 43522000 CPU: 21158.2, 0.00895464/step Wall: 21158.2, 0.00895464/step, 16.1134 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43522000 1903.8446 10344.3499 6797.6356 77.2274 -68008.7390 -565.6412 0.0000 0.0000 21951.8126 -27499.5101 310.2121 -49451.3227 -27327.4288 310.2558 -97.4935 -70.9371 309788.7451 13.3966 13.0547 LDB: ============= START OF LOAD BALANCING ============== 21161.1 LDB: ============== END OF LOAD BALANCING =============== 21161.1 LDB: =============== DONE WITH MIGRATION ================ 21161.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21161.4 LDB: Largest compute 2510 load 0.038163 is 12.7% of average load 0.301299 LDB: Average compute 0.011346 is 3.8% of average load 0.301299 LDB: TIME 21161.4 LOAD: AVG 0.301299 MAX 0.322156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21161.4 LOAD: AVG 0.301299 MAX 0.322156 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21161.4 LOAD: AVG 0.301299 MAX 0.317099 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21161.4 LDB: =============== DONE WITH MIGRATION ================ 21161.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43522500 -295.997 -63.7489 302.18 -63.7489 -245.987 113.374 302.18 113.374 696.151 GPRESSURE: 43522500 -20.9487 -93.3939 243.687 -47.0928 -165.871 159.042 347.543 51.1951 436.712 PRESSAVG: 43522500 -70.7994 17.8139 -13.9581 17.8139 60.0201 -39.0985 -13.9581 -39.0985 7.21702 GPRESSAVG: 43522500 -70.6669 18.2405 -15.8619 19.3309 60.5208 -39.9254 -16.6023 -40.2893 8.88672 TIMING: 43522500 CPU: 21162.7, 0.00897343/step Wall: 21162.7, 0.00897343/step, 16.1459 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43522500 1816.9512 10359.8778 6964.0877 77.7452 -67650.4000 -698.4878 0.0000 0.0000 21900.2751 -27229.9508 309.4838 -49130.2259 -27069.1651 310.1680 51.3890 83.2976 310785.5124 -1.1874 -0.4198 PRESSURE: 43523000 -233.297 -51.5247 166.931 -51.5247 12.9624 246.686 166.931 246.686 247.776 GPRESSURE: 43523000 -22.8979 -75.4653 198.228 -155.938 -16.0466 378.735 126.969 81.9081 180.776 PRESSAVG: 43523000 15.8994 26.5343 -9.73533 26.5343 -9.24678 24.3541 -9.73533 24.3541 -27.186 GPRESSAVG: 43523000 15.5123 26.0823 -9.12582 23.4865 -10.2293 24.7745 -10.2853 25.9375 -24.3495 TIMING: 43523000 CPU: 21167.2, 0.00892501/step Wall: 21167.2, 0.00892501/step, 16.0576 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43523000 1894.1315 10257.9141 6893.3720 77.9731 -67909.7608 -595.0708 0.0000 0.0000 22044.7329 -27336.7080 311.5253 -49381.4409 -27160.5429 309.6284 9.1473 47.2773 311067.5248 -6.8445 -6.3555 PRESSURE: 43523500 80.2117 247.894 -9.50395 247.894 249.414 -29.4846 -9.50395 -29.4846 -107.857 GPRESSURE: 43523500 -19.3217 275.361 -0.191418 156.414 413.121 -168.604 128.932 183.451 -119.271 PRESSAVG: 43523500 7.10883 39.1921 -38.3731 39.1921 -26.4502 -8.53896 -38.3731 -8.53896 4.51094 GPRESSAVG: 43523500 8.17729 36.3375 -38.2839 40.211 -26.499 -7.90847 -38.8066 -8.46018 5.90452 TIMING: 43523500 CPU: 21171.6, 0.00889/step Wall: 21171.6, 0.00889/step, 15.9934 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43523500 1867.1376 10477.4644 6914.1761 84.6804 -67655.5867 -725.3833 0.0000 0.0000 21969.4305 -27068.0812 310.4611 -49037.5117 -26900.8184 310.0009 73.9227 91.5094 310317.4878 -4.9435 -4.1390 LDB: ============= START OF LOAD BALANCING ============== 21175.3 LDB: ============== END OF LOAD BALANCING =============== 21175.3 LDB: =============== DONE WITH MIGRATION ================ 21175.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21175.7 LDB: Largest compute 143 load 0.039949 is 13.2% of average load 0.302225 LDB: Average compute 0.011401 is 3.8% of average load 0.302225 LDB: TIME 21175.7 LOAD: AVG 0.302225 MAX 0.321582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21175.7 LOAD: AVG 0.302225 MAX 0.321582 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21175.7 LOAD: AVG 0.302225 MAX 0.320293 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21175.7 LDB: =============== DONE WITH MIGRATION ================ 21175.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43524000 -520.825 -238.636 184.968 -238.636 313.283 -82.9996 184.968 -82.9996 155.099 GPRESSURE: 43524000 -267.87 -209.864 89.1537 -206.285 168.463 -129.407 191.706 -173.615 90.0836 PRESSAVG: 43524000 15.9879 81.4687 0.975457 81.4687 6.10006 -12.3369 0.975457 -12.3369 3.71561 GPRESSAVG: 43524000 17.7672 82.5855 -0.462671 77.842 5.43453 -12.9984 -1.83203 -13.9648 4.20818 TIMING: 43524000 CPU: 21176.1, 0.00894023/step Wall: 21176.1, 0.00894023/step, 16.0825 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43524000 1860.2666 10255.5690 6854.1600 85.0141 -67465.0461 -745.7286 0.0000 0.0000 22031.0783 -27124.6866 311.3323 -49155.7648 -26949.7711 310.5230 -17.4807 -3.1077 311786.9466 8.6012 9.1366 PRESSURE: 43524500 -125.774 292.049 435.397 292.049 -207.358 -173.505 435.397 -173.505 302.681 GPRESSURE: 43524500 -83.7019 185.521 319.511 207.117 -112.655 -163.926 431.062 -308.246 232.251 PRESSAVG: 43524500 60.1336 18.2572 46.7519 18.2572 -12.071 -30.8431 46.7519 -30.8431 7.9675 GPRESSAVG: 43524500 59.1495 19.1787 48.2007 19.6961 -10.6248 -31.292 47.9381 -30.234 7.28313 TIMING: 43524500 CPU: 21180.6, 0.00894306/step Wall: 21180.6, 0.00894306/step, 16.0863 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43524500 1843.4567 10473.7195 6902.0616 84.2774 -67573.2162 -552.3134 0.0000 0.0000 21630.3320 -27191.6823 305.6691 -48822.0143 -27025.7007 309.8985 -10.1503 11.9649 312184.9068 18.6767 18.6026 WRITING COORDINATES TO DCD FILE AT STEP 43525000 WRITING COORDINATES TO RESTART FILE AT STEP 43525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43525000 -85.951 -379.654 -336.795 -379.654 651.35 -135.28 -336.795 -135.28 -511.689 GPRESSURE: 43525000 83.168 -288.575 -303.725 -419.578 513.279 -42.1511 -250.995 -274.99 -433.618 PRESSAVG: 43525000 57.5132 2.29674 -12.284 2.29674 -38.2232 -5.99138 -12.284 -5.99138 -6.58021 GPRESSAVG: 43525000 57.8656 2.5651 -12.864 1.94738 -40.1181 -5.3401 -13.361 -6.06548 -5.57168 TIMING: 43525000 CPU: 21185, 0.00887342/step Wall: 21185, 0.00887342/step, 15.9598 hours remaining, 3726.070312 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: 43525000 1894.4384 10369.2217 6885.1143 85.1710 -67695.2569 -492.0568 0.0000 0.0000 21816.4817 -27136.8866 308.2997 -48953.3683 -26966.3612 310.1361 17.9031 54.2763 311862.1244 4.2366 4.0586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43525000 LDB: ============= START OF LOAD BALANCING ============== 21189.6 LDB: ============== END OF LOAD BALANCING =============== 21189.6 LDB: =============== DONE WITH MIGRATION ================ 21189.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21190 LDB: Largest compute 104 load 0.038269 is 12.7% of average load 0.300882 LDB: Average compute 0.011327 is 3.8% of average load 0.300882 LDB: TIME 21190 LOAD: AVG 0.300882 MAX 0.322592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21190 LOAD: AVG 0.300882 MAX 0.322592 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21190 LOAD: AVG 0.300882 MAX 0.318932 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21190 LDB: =============== DONE WITH MIGRATION ================ 21190 Info: useSync: 1 useProxySync: 0 PRESSURE: 43525500 -287.38 348.536 -28.1674 348.536 -148.917 -105.621 -28.1674 -105.621 -134.07 GPRESSURE: 43525500 -177.609 422.784 -43.4894 367.216 -83.4263 80.5919 85.0991 -6.22531 -209.938 PRESSAVG: 43525500 -22.1624 60.1999 -50.8859 60.1999 -22.7734 -76.7202 -50.8859 -76.7202 -23.9732 GPRESSAVG: 43525500 -22.4403 62.2601 -50.6913 61.4695 -20.6045 -77.238 -48.3663 -76.4903 -24.4415 TIMING: 43525500 CPU: 21189.5, 0.00898981/step Wall: 21189.5, 0.00898981/step, 16.1679 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43525500 1873.5060 10454.5377 6886.8262 76.2790 -67686.7806 -723.7273 0.0000 0.0000 21771.9828 -27347.3762 307.6709 -49119.3590 -27174.3385 308.7959 -190.1221 -156.9912 311435.7705 -22.9696 -22.4954 PRESSURE: 43526000 -675.065 11.9453 -175.919 11.9453 -240.043 -325.992 -175.919 -325.992 -404.675 GPRESSURE: 43526000 -564.286 75.273 -266.354 -68.7209 -304.677 -189.493 -39.066 -445.352 -366.59 PRESSAVG: 43526000 -13.9953 -20.6239 11.7643 -20.6239 24.9499 15.9622 11.7643 15.9622 0.0665897 GPRESSAVG: 43526000 -12.3466 -19.9668 13.0702 -20.1578 24.8115 14.9041 9.29455 15.6764 -1.59634 TIMING: 43526000 CPU: 21193.9, 0.00890495/step Wall: 21193.9, 0.00890495/step, 16.0141 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43526000 1825.2542 10407.5137 6966.4006 79.6982 -67892.1691 -697.2348 0.0000 0.0000 21797.6438 -27512.8934 308.0335 -49310.5372 -27346.4709 308.6757 -439.9278 -411.8509 310939.0743 3.6737 3.6228 PRESSURE: 43526500 132.028 -53.2951 410.213 -53.2951 638.794 197.733 410.213 197.733 248.534 GPRESSURE: 43526500 166.318 -101.616 381.804 42.8423 530.488 178.601 227.926 162.502 353.18 PRESSAVG: 43526500 41.8252 7.88546 23.0303 7.88546 -15.003 -29.5706 23.0303 -29.5706 3.09031 GPRESSAVG: 43526500 41.6286 6.26514 22.0132 8.23554 -15.0899 -28.7393 23.0464 -31.2924 2.9834 TIMING: 43526500 CPU: 21198.4, 0.00888306/step Wall: 21198.4, 0.00888306/step, 15.9735 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43526500 1876.8491 10281.7715 6884.0305 75.6196 -67794.6422 -542.7558 0.0000 0.0000 22070.7764 -27148.3509 311.8933 -49219.1273 -26981.7632 309.7966 339.7851 349.9954 309649.8475 9.9708 9.8407 LDB: ============= START OF LOAD BALANCING ============== 21203.9 LDB: ============== END OF LOAD BALANCING =============== 21203.9 LDB: =============== DONE WITH MIGRATION ================ 21203.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21204.3 LDB: Largest compute 104 load 0.039141 is 13.0% of average load 0.300968 LDB: Average compute 0.011382 is 3.8% of average load 0.300968 LDB: TIME 21204.3 LOAD: AVG 0.300968 MAX 0.329876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21204.3 LOAD: AVG 0.300968 MAX 0.329876 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21204.3 LOAD: AVG 0.300968 MAX 0.318127 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21204.3 LDB: =============== DONE WITH MIGRATION ================ 21204.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43527000 79.0836 173.104 97.3216 173.104 293.123 -54.7029 97.3216 -54.7029 -312.777 GPRESSURE: 43527000 -53.3763 127.631 46.7562 141.891 472.045 4.05872 48.5907 -237.789 -291.569 PRESSAVG: 43527000 34.8308 4.33041 16.5139 4.33041 -30.92 15.9384 16.5139 15.9384 -15.755 GPRESSAVG: 43527000 35.4757 5.4554 15.4217 3.59751 -30.8019 15.3377 16.6322 17.3618 -14.7555 TIMING: 43527000 CPU: 21202.9, 0.00893279/step Wall: 21202.9, 0.00893279/step, 16.0617 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43527000 1882.7989 10485.0908 6863.2450 77.5306 -67547.9623 -719.3066 0.0000 0.0000 22012.8410 -26945.7627 311.0746 -48958.6037 -26781.3288 311.5626 19.8099 42.3668 310903.3380 -3.9481 -3.3606 PRESSURE: 43527500 419.92 208.907 76.9472 208.907 27.964 503.022 76.9472 503.022 789.461 GPRESSURE: 43527500 434.802 256.447 66.2012 101.012 176.919 497.808 -204.704 405.885 646.664 PRESSAVG: 43527500 -34.7431 -19.362 -23.0775 -19.362 -58.2351 19.3401 -23.0775 19.3401 24.9586 GPRESSAVG: 43527500 -33.838 -17.2134 -21.2067 -19.0683 -56.8839 18.0052 -22.1515 17.375 25.0461 TIMING: 43527500 CPU: 21207.3, 0.00888806/step Wall: 21207.3, 0.00888806/step, 15.98 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43527500 1867.7098 10436.7398 6855.2800 78.4341 -67576.3468 -756.3002 0.0000 0.0000 22111.8529 -26982.6301 312.4738 -49094.4831 -26812.5098 311.8632 412.4482 419.4615 311452.1366 -22.6732 -21.8919 PRESSURE: 43528000 -260.7 282.977 316.562 282.977 -323.811 -267.132 316.562 -267.132 -64.7343 GPRESSURE: 43528000 -290.588 218.89 183.603 223.853 -346.631 -89.0653 240.068 -462.012 10.2152 PRESSAVG: 43528000 71.768 -11.093 -51.6578 -11.093 -67.8223 19.8143 -51.6578 19.8143 -5.61017 GPRESSAVG: 43528000 72.1359 -11.9653 -53.5017 -10.6528 -67.3092 18.3955 -52.5193 19.7134 -6.52113 TIMING: 43528000 CPU: 21211.8, 0.00892303/step Wall: 21211.8, 0.00892303/step, 16.0416 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43528000 1894.9533 10320.6942 6907.8026 98.2934 -67716.6884 -775.6438 0.0000 0.0000 21700.8562 -27569.7326 306.6658 -49270.5888 -27398.3333 310.2518 -216.4153 -209.0014 311615.1595 -0.5548 -0.5648 PRESSURE: 43528500 564.081 -100.964 156.597 -100.964 181.653 215.853 156.597 215.853 -599.177 GPRESSURE: 43528500 643.507 -87.0761 323.681 -8.9106 153.628 96.4076 193.121 170.016 -578.443 PRESSAVG: 43528500 -0.336433 5.56633 -52.3266 5.56633 -7.0345 0.429481 -52.3266 0.429481 -11.7143 GPRESSAVG: 43528500 0.404349 5.18017 -51.0954 6.03831 -6.16904 -0.247114 -52.2128 -2.34963 -13.5309 TIMING: 43528500 CPU: 21216.2, 0.008938/step Wall: 21216.2, 0.00893799/step, 16.0673 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43528500 1905.2738 10344.5341 6825.1854 85.3527 -68065.3559 -444.3388 0.0000 0.0000 21802.5787 -27546.7699 308.1032 -49349.3486 -27373.9599 308.7530 48.8520 72.8978 311306.5686 -6.3617 -6.4319 LDB: ============= START OF LOAD BALANCING ============== 21218.2 LDB: ============== END OF LOAD BALANCING =============== 21218.2 LDB: =============== DONE WITH MIGRATION ================ 21218.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21218.5 LDB: Largest compute 104 load 0.037831 is 12.6% of average load 0.300348 LDB: Average compute 0.011346 is 3.8% of average load 0.300348 LDB: TIME 21218.5 LOAD: AVG 0.300348 MAX 0.326878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21218.5 LOAD: AVG 0.300348 MAX 0.326878 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21218.5 LOAD: AVG 0.300348 MAX 0.318246 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21218.5 LDB: =============== DONE WITH MIGRATION ================ 21218.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43529000 239.66 207.976 -37.5151 207.976 -660.412 87.698 -37.5151 87.698 -38.2924 GPRESSURE: 43529000 248.867 109.736 -11.3918 238.824 -510.927 -46.5054 -9.36874 250.755 -104.323 PRESSAVG: 43529000 107.348 -42.1357 -27.5563 -42.1357 -14.2245 -9.0982 -27.5563 -9.0982 0.77929 GPRESSAVG: 43529000 108.46 -43.9051 -27.9126 -44.3621 -14.0579 -7.64912 -27.0938 -8.39666 0.358783 TIMING: 43529000 CPU: 21220.7, 0.00891609/step Wall: 21220.7, 0.0089161/step, 16.0267 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43529000 1862.8764 10322.4240 6813.9484 104.2291 -67871.8405 -635.8667 0.0000 0.0000 21988.0514 -27416.1778 310.7243 -49404.2293 -27245.5864 309.4658 -153.0147 -122.1277 310715.5482 31.3009 31.5870 PRESSURE: 43529500 407.808 141.795 304.116 141.795 -333.587 -42.4031 304.116 -42.4031 878.918 GPRESSURE: 43529500 357.086 148.322 295.522 -31.7259 -125.552 169.006 393.61 -128.126 681.364 PRESSAVG: 43529500 8.00981 27.2401 18.1813 27.2401 -49.0032 -3.48871 18.1813 -3.48871 -17.9662 GPRESSAVG: 43529500 6.69119 30.996 18.1533 27.7839 -48.426 -2.41615 16.0082 -3.94902 -18.9699 TIMING: 43529500 CPU: 21225.2, 0.00894043/step Wall: 21225.2, 0.00894043/step, 16.0692 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43529500 1876.9495 10325.9985 6933.8791 81.6765 -67587.9922 -696.9669 0.0000 0.0000 22092.8141 -26973.6414 312.2047 -49066.4555 -26810.6169 310.9120 317.7129 304.2991 310195.8994 -19.6532 -20.2349 WRITING COORDINATES TO DCD FILE AT STEP 43530000 WRITING COORDINATES TO RESTART FILE AT STEP 43530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43530000 168.657 -41.7502 181.652 -41.7502 800.154 43.8175 181.652 43.8175 463.069 GPRESSURE: 43530000 203.441 58.7658 131.868 -70.6392 806.565 -18.7841 287.506 -157.765 415.199 PRESSAVG: 43530000 -6.73931 11.5365 40.0822 11.5365 -0.180392 8.6917 40.0822 8.6917 -12.8494 GPRESSAVG: 43530000 -6.81576 10.9162 37.9114 13.4916 -2.41437 9.37341 41.3722 8.1003 -12.8268 TIMING: 43530000 CPU: 21229.7, 0.00903778/step Wall: 21229.7, 0.00903778/step, 16.2429 hours remaining, 3726.070312 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: 43530000 1915.5236 10371.9577 6911.9216 80.2999 -68106.2187 -391.4058 0.0000 0.0000 21813.9555 -27403.9662 308.2640 -49217.9217 -27233.7633 310.7912 477.2936 475.0687 311024.1976 -6.5897 -7.3523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43530000 LDB: ============= START OF LOAD BALANCING ============== 21232.5 LDB: ============== END OF LOAD BALANCING =============== 21232.5 LDB: =============== DONE WITH MIGRATION ================ 21232.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21232.9 LDB: Largest compute 104 load 0.040759 is 13.5% of average load 0.301196 LDB: Average compute 0.011349 is 3.8% of average load 0.301196 LDB: TIME 21232.9 LOAD: AVG 0.301196 MAX 0.326555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21232.9 LOAD: AVG 0.301196 MAX 0.326555 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21232.9 LOAD: AVG 0.301196 MAX 0.319082 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21232.9 LDB: =============== DONE WITH MIGRATION ================ 21232.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43530500 11.0925 73.2917 97.2419 73.2917 146.819 -233.929 97.2419 -233.929 -407.48 GPRESSURE: 43530500 23.8454 60.1528 151.55 29.1444 100.707 -194.322 60.7782 30.694 -388.154 PRESSAVG: 43530500 -54.8052 -30.7149 50.4969 -30.7149 -35.7546 -9.36304 50.4969 -9.36304 2.45108 GPRESSAVG: 43530500 -53.9509 -31.2706 52.5763 -29.3792 -33.2933 -10.4408 48.2949 -9.25189 1.41435 TIMING: 43530500 CPU: 21234.1, 0.00893029/step Wall: 21234.1, 0.00893029/step, 16.0485 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43530500 1852.2812 10295.1774 6807.3991 73.7583 -67674.1945 -651.8370 0.0000 0.0000 21885.5976 -27411.8180 309.2764 -49297.4155 -27240.7822 309.7611 -83.1897 -87.8672 311333.0332 -29.3696 -28.6099 PRESSURE: 43531000 -581.531 91.5605 -316.424 91.5605 -82.7566 15.172 -316.424 15.172 -532.489 GPRESSURE: 43531000 -461.702 -38.1736 -419.685 70.3058 -255.088 35.028 -333.377 -98.5937 -443.191 PRESSAVG: 43531000 -6.5824 -0.342514 79.5437 -0.342514 19.7448 -19.2598 79.5437 -19.2598 -9.47878 GPRESSAVG: 43531000 -6.76724 0.0091038 78.3579 -2.30525 18.4207 -20.2303 80.9192 -21.0982 -8.21376 TIMING: 43531000 CPU: 21238.6, 0.00889426/step Wall: 21238.6, 0.00889427/step, 15.9825 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43531000 1854.0500 10291.5934 6905.9272 79.6901 -67409.1242 -877.5165 0.0000 0.0000 21864.5770 -27290.8030 308.9794 -49155.3800 -27125.8842 309.6473 -398.9257 -386.6606 312272.3828 1.2279 1.1466 PRESSURE: 43531500 194.566 55.1326 -151.826 55.1326 74.9092 -148.313 -151.826 -148.313 420.482 GPRESSURE: 43531500 196.873 138.974 -1.71539 71.6584 53.1555 -261.381 -23.5041 -56.9399 463.714 PRESSAVG: 43531500 64.411 -22.8957 104.687 -22.8957 -16.3702 55.7952 104.687 55.7952 -25.269 GPRESSAVG: 43531500 64.0575 -24.7946 102.404 -22.5737 -15.9716 55.4023 105.876 54.9241 -23.7553 TIMING: 43531500 CPU: 21243.1, 0.00899863/step Wall: 21243.1, 0.00899863/step, 16.1688 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43531500 1829.3952 10251.0630 6936.9944 72.1588 -67580.3326 -704.7671 0.0000 0.0000 21921.7955 -27273.6928 309.7880 -49195.4883 -27102.0798 308.9573 229.9857 237.9144 310994.8383 7.5906 8.1102 LDB: ============= START OF LOAD BALANCING ============== 21246.8 LDB: ============== END OF LOAD BALANCING =============== 21246.8 LDB: =============== DONE WITH MIGRATION ================ 21246.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21247.2 LDB: Largest compute 104 load 0.039330 is 13.0% of average load 0.301643 LDB: Average compute 0.011341 is 3.8% of average load 0.301643 LDB: TIME 21247.2 LOAD: AVG 0.301643 MAX 0.325466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21247.2 LOAD: AVG 0.301643 MAX 0.325466 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21247.2 LOAD: AVG 0.301643 MAX 0.318336 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21247.2 LDB: =============== DONE WITH MIGRATION ================ 21247.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43532000 574.752 -291.356 -363.712 -291.356 -694.219 10.3691 -363.712 10.3691 175.888 GPRESSURE: 43532000 568.286 -248.829 -129.012 -184.877 -524.388 -59.9358 -361.155 7.31653 85.4792 PRESSAVG: 43532000 -37.3171 -35.1651 9.22476 -35.1651 45.1628 21.4606 9.22476 21.4606 12.3397 GPRESSAVG: 43532000 -37.1064 -34.7088 10.3839 -34.3771 47.1209 21.4548 9.25906 21.1052 12.4862 TIMING: 43532000 CPU: 21247.6, 0.00902324/step Wall: 21247.6, 0.00902324/step, 16.2118 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43532000 1910.2517 10460.6001 6851.2932 85.8653 -67659.7916 -847.3822 0.0000 0.0000 21994.0110 -27205.1526 310.8085 -49199.1636 -27033.2041 310.1999 18.8069 43.1256 311121.8033 6.7285 7.5002 PRESSURE: 43532500 555.771 395.444 201.806 395.444 -265.608 302.762 201.806 302.762 265.295 GPRESSURE: 43532500 573.422 367.11 283.742 458.709 -135.202 403.4 298.6 81.3212 181.156 PRESSAVG: 43532500 56.9908 -51.2789 1.16128 -51.2789 -41.7497 -60.8385 1.16128 -60.8385 -20.4891 GPRESSAVG: 43532500 54.9987 -53.3894 -0.917832 -50.6083 -40.806 -62.3679 1.20411 -61.323 -19.6209 TIMING: 43532500 CPU: 21252.1, 0.00893264/step Wall: 21252.1, 0.00893264/step, 16.0477 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43532500 1886.8267 10242.4266 6865.3674 91.3067 -67967.5423 -567.2210 0.0000 0.0000 21975.8803 -27472.9556 310.5523 -49448.8359 -27294.5450 310.5998 185.1525 206.4585 311058.5992 -1.7493 -1.8094 PRESSURE: 43533000 309.069 217.385 315.574 217.385 447.829 9.51309 315.574 9.51309 886.174 GPRESSURE: 43533000 259.071 30.3081 209.516 161.987 446.416 -79.4887 285.338 -45.0775 885.952 PRESSAVG: 43533000 -6.16006 -36.9349 -48.576 -36.9349 -60.6398 -19.2231 -48.576 -19.2231 38.0909 GPRESSAVG: 43533000 -7.19593 -36.6274 -48.0315 -37.1434 -61.9974 -17.4151 -47.8491 -18.9044 37.4353 TIMING: 43533000 CPU: 21256.6, 0.00900436/step Wall: 21256.6, 0.00900436/step, 16.1753 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43533000 1907.5532 10395.2221 6850.3655 92.4138 -67868.2186 -612.7287 0.0000 0.0000 21767.8817 -27467.5110 307.6129 -49235.3927 -27305.8200 309.1092 547.6906 530.4799 310659.7803 -9.5696 -10.5860 LDB: ============= START OF LOAD BALANCING ============== 21261.2 LDB: ============== END OF LOAD BALANCING =============== 21261.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21261.2 LDB: ============= START OF LOAD BALANCING ============== 21261.6 LDB: Largest compute 120 load 0.037022 is 12.3% of average load 0.300120 LDB: Average compute 0.011354 is 3.8% of average load 0.300120 LDB: TIME 21261.6 LOAD: AVG 0.30012 MAX 0.32768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21261.6 LOAD: AVG 0.30012 MAX 0.32768 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21261.6 LOAD: AVG 0.30012 MAX 0.317952 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21261.6 LDB: =============== DONE WITH MIGRATION ================ 21261.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43533500 113.195 19.7457 112.941 19.7457 178.246 322.131 112.941 322.131 477.432 GPRESSURE: 43533500 28.6431 95.4504 80.489 -22.8003 337.398 274.987 93.5626 361.531 488.71 PRESSAVG: 43533500 50.4714 -31.2832 6.56877 -31.2832 -12.8346 -92.3098 6.56877 -92.3098 13.2376 GPRESSAVG: 43533500 49.738 -32.1707 6.98098 -31.8468 -12.8957 -92.9529 7.61984 -94.8471 14.3851 TIMING: 43533500 CPU: 21261, 0.00893735/step Wall: 21261, 0.00893735/step, 16.0537 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43533500 1843.0698 10512.4118 6936.7229 83.6523 -67909.3190 -615.1789 0.0000 0.0000 22081.9404 -27066.7007 312.0511 -49148.6411 -26888.6104 310.5050 256.2911 284.9171 311168.2637 16.9581 17.0758 PRESSURE: 43534000 -792.187 -3.74261 357.177 -3.74261 -23.639 -327.779 357.177 -327.779 412.082 GPRESSURE: 43534000 -604.446 28.8487 201.839 145.375 -63.4558 -334.253 262.073 -318.264 292.431 PRESSAVG: 43534000 13.5318 7.78925 -26.184 7.78925 23.6598 -12.82 -26.184 -12.82 18.8691 GPRESSAVG: 43534000 13.2009 5.60266 -26.8006 8.03031 23.5602 -14.3366 -24.7769 -12.2435 19.7478 TIMING: 43534000 CPU: 21265.5, 0.00889926/step Wall: 21265.5, 0.00889926/step, 15.9841 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43534000 1867.8395 10353.8002 6843.8409 89.2955 -67889.5905 -722.0013 0.0000 0.0000 22206.7046 -27250.1112 313.8142 -49456.8157 -27076.7578 310.6004 -134.5814 -125.1569 310419.8329 18.6869 18.8363 PRESSURE: 43534500 500.393 130.079 -107.521 130.079 -526.645 -275.886 -107.521 -275.886 241.904 GPRESSURE: 43534500 465.624 7.54755 -94.3916 151.561 -575.386 -230.887 -67.5766 -148.993 339.905 PRESSAVG: 43534500 70.7333 55.5256 -13.5949 55.5256 -5.99414 76.8774 -13.5949 76.8774 -0.710047 GPRESSAVG: 43534500 68.9028 55.1734 -11.6511 53.9772 -5.58491 75.9724 -13.9669 76.244 -1.29179 TIMING: 43534500 CPU: 21269.9, 0.00892103/step Wall: 21269.9, 0.00892103/step, 16.0219 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43534500 1826.7452 10453.4538 6905.7635 80.6378 -68014.3348 -398.3965 0.0000 0.0000 21955.5858 -27190.5453 310.2655 -49146.1311 -26998.6103 311.3557 71.8840 76.7142 311453.4648 21.3430 20.6754 LDB: ============= START OF LOAD BALANCING ============== 21275.4 LDB: ============== END OF LOAD BALANCING =============== 21275.4 LDB: =============== DONE WITH MIGRATION ================ 21275.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21275.8 LDB: Largest compute 2510 load 0.041420 is 13.8% of average load 0.300793 LDB: Average compute 0.011340 is 3.8% of average load 0.300793 LDB: TIME 21275.8 LOAD: AVG 0.300793 MAX 0.332399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21275.8 LOAD: AVG 0.300793 MAX 0.332399 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21275.8 LOAD: AVG 0.300793 MAX 0.318722 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21275.8 LDB: =============== DONE WITH MIGRATION ================ 21275.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43535000 WRITING COORDINATES TO RESTART FILE AT STEP 43535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43535000 -241.371 -150.677 -510.087 -150.677 -480.226 -39.7938 -510.087 -39.7938 -397.078 GPRESSURE: 43535000 -369.628 -266.733 -555.892 -109.355 -320.334 64.1906 -321.567 -94.1414 -412.28 PRESSAVG: 43535000 36.3604 -11.9761 -58.9456 -11.9761 -113.06 -8.24609 -58.9456 -8.24609 -19.0688 GPRESSAVG: 43535000 36.714 -11.9844 -57.3616 -12.6217 -113.848 -7.8664 -57.9194 -9.39456 -19.2706 TIMING: 43535000 CPU: 21274.4, 0.00896049/step Wall: 21274.4, 0.00896049/step, 16.0915 hours remaining, 3726.070312 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: 43535000 1867.2721 10344.2884 6920.7830 74.6065 -67890.5954 -690.8867 0.0000 0.0000 21798.9653 -27575.5667 308.0522 -49374.5321 -27402.8240 309.2933 -372.8916 -367.4138 311886.9636 -31.9229 -32.1347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43535000 PRESSURE: 43535500 -465.638 511.425 89.7998 511.425 -328.931 432.476 89.7998 432.476 -504.812 GPRESSURE: 43535500 -456.675 368.238 74.9237 482.11 -316.401 278.171 50.8348 338.994 -463.29 PRESSAVG: 43535500 89.8419 45.2063 -73.0179 45.2063 -68.9571 15.1002 -73.0179 15.1002 9.77805 GPRESSAVG: 43535500 89.733 43.3699 -73.8497 45.6829 -69.276 13.4427 -73.4517 17.3282 9.32667 TIMING: 43535500 CPU: 21278.9, 0.00895028/step Wall: 21278.9, 0.00895028/step, 16.072 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43535500 1862.9820 10211.1966 6907.7384 81.7185 -68140.1293 -515.7200 0.0000 0.0000 21735.4296 -27856.7841 307.1543 -49592.2137 -27681.0845 307.0417 -433.1272 -412.1221 311955.9071 10.2209 9.9279 PRESSURE: 43536000 -398.542 300.578 -2.63702 300.578 -120.662 125.156 -2.63702 125.156 -124.686 GPRESSURE: 43536000 -487.83 254.398 59.0032 176.029 18.4646 17.6157 -38.0616 309.124 -97.3479 PRESSAVG: 43536000 38.0186 22.0499 -28.3545 22.0499 -65.0394 84.8348 -28.3545 84.8348 1.83489 GPRESSAVG: 43536000 37.2459 24.2737 -28.5661 22.8138 -65.1816 86.7462 -28.0543 83.3492 2.47231 TIMING: 43536000 CPU: 21283.3, 0.00887316/step Wall: 21283.3, 0.00887316/step, 15.9322 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43536000 1853.2695 10318.4485 6860.4011 68.5806 -67595.9087 -725.7563 0.0000 0.0000 21761.5963 -27459.3689 307.5241 -49220.9653 -27294.9941 308.2427 -214.6296 -188.9045 310410.2001 -8.3953 -8.4878 PRESSURE: 43536500 -372.407 103.926 -93.4596 103.926 229.01 6.11191 -93.4596 6.11191 38.4162 GPRESSURE: 43536500 -257.935 -111.998 -76.9607 -53.2385 49.3883 115.606 -101.654 -213.703 163.786 PRESSAVG: 43536500 18.2047 36.0617 -36.3546 36.0617 -49.405 18.474 -36.3546 18.474 14.1423 GPRESSAVG: 43536500 17.5902 35.7942 -37.9482 36.1993 -49.9386 17.4772 -38.4373 17.5787 15.3426 TIMING: 43536500 CPU: 21287.8, 0.00898422/step Wall: 21287.8, 0.00898422/step, 16.1304 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43536500 1881.9343 10350.0038 6852.1398 73.0008 -67866.7732 -461.1078 0.0000 0.0000 21861.1456 -27309.6567 308.9309 -49170.8023 -27134.7554 309.8025 -34.9936 -14.9203 310914.7989 -5.6860 -5.6686 LDB: ============= START OF LOAD BALANCING ============== 21289.8 LDB: ============== END OF LOAD BALANCING =============== 21289.8 LDB: =============== DONE WITH MIGRATION ================ 21289.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21290.1 LDB: Largest compute 143 load 0.038410 is 12.7% of average load 0.301564 LDB: Average compute 0.011360 is 3.8% of average load 0.301564 LDB: TIME 21290.1 LOAD: AVG 0.301564 MAX 0.328893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21290.1 LOAD: AVG 0.301564 MAX 0.328893 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21290.1 LOAD: AVG 0.301564 MAX 0.319548 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21290.1 LDB: =============== DONE WITH MIGRATION ================ 21290.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43537000 -126.901 360.508 141.258 360.508 -665.297 -266.136 141.258 -266.136 125.687 GPRESSURE: 43537000 -64.7289 329.501 277.615 276.649 -556.3 -230.732 11.7971 -244.627 99.4683 PRESSAVG: 43537000 1.78449 20.9889 37.9405 20.9889 26.2273 10.5275 37.9405 10.5275 26.0312 GPRESSAVG: 43537000 1.49093 21.2502 39.0554 20.7828 27.5478 10.5041 35.6467 10.182 26.599 TIMING: 43537000 CPU: 21292.3, 0.00895896/step Wall: 21292.3, 0.00895896/step, 16.0838 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43537000 1913.1022 10389.3074 6874.7449 94.7763 -67695.8755 -606.1192 0.0000 0.0000 21976.4927 -27053.5713 310.5609 -49030.0640 -26886.1132 310.8599 -222.1705 -173.8535 311434.5232 18.0143 18.5459 PRESSURE: 43537500 356.002 -55.1894 11.6682 -55.1894 598.738 263.321 11.6682 263.321 -48.8283 GPRESSURE: 43537500 202.905 118.769 40.9268 -88.8746 685.167 292.18 -74.2191 161.98 59.9658 PRESSAVG: 43537500 36.052 26.9526 -33.1296 26.9526 10.0942 9.45859 -33.1296 9.45859 -39.8939 GPRESSAVG: 43537500 34.7464 25.3291 -32.134 28.2702 7.66127 9.79173 -31.2537 10.8122 -38.4968 TIMING: 43537500 CPU: 21296.8, 0.0090053/step Wall: 21296.8, 0.0090053/step, 16.1658 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43537500 1863.5558 10390.6322 6899.5710 82.1593 -67632.4020 -554.7745 0.0000 0.0000 22088.3360 -26862.9222 312.1414 -48951.2582 -26683.9354 313.4917 301.9704 316.0126 311124.7982 2.0841 1.3036 PRESSURE: 43538000 -105.106 161.503 101.023 161.503 478.167 369.151 101.023 369.151 279.823 GPRESSURE: 43538000 -67.608 216.958 111.456 130.714 390.016 273.408 37.4284 422.341 341.438 PRESSAVG: 43538000 -10.6542 43.0782 -9.65239 43.0782 27.6834 26.7508 -9.65239 26.7508 -10.1872 GPRESSAVG: 43538000 -10.4317 46.4955 -8.64057 41.3624 27.5889 25.6354 -8.3308 26.0788 -10.9922 TIMING: 43538000 CPU: 21301.3, 0.00889949/step Wall: 21301.3, 0.00889949/step, 15.9746 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43538000 1847.9128 10459.8072 6904.5392 84.8084 -67654.6297 -530.8554 0.0000 0.0000 21900.3444 -26988.0732 309.4848 -48888.4176 -26825.8954 311.6849 217.6280 221.2822 312151.2408 2.2807 2.0550 LDB: ============= START OF LOAD BALANCING ============== 21304.1 LDB: ============== END OF LOAD BALANCING =============== 21304.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21304.1 LDB: ============= START OF LOAD BALANCING ============== 21304.5 LDB: Largest compute 280 load 0.036920 is 12.3% of average load 0.300686 LDB: Average compute 0.011324 is 3.8% of average load 0.300686 LDB: TIME 21304.5 LOAD: AVG 0.300686 MAX 0.319434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21304.5 LOAD: AVG 0.300686 MAX 0.319434 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21304.5 LOAD: AVG 0.300686 MAX 0.318352 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21304.5 LDB: =============== DONE WITH MIGRATION ================ 21304.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43538500 140.892 168.718 575.499 168.718 -193.967 -58.6273 575.499 -58.6273 160.14 GPRESSURE: 43538500 63.4425 -139.445 437.036 133.923 -141.007 35.4615 558.359 -307.484 250.001 PRESSAVG: 43538500 34.4349 69.6648 -20.9679 69.6648 11.5695 2.71108 -20.9679 2.71108 -23.5176 GPRESSAVG: 43538500 34.3918 68.1674 -22.5524 70.4305 12.1478 3.05915 -20.2071 3.41917 -22.7876 TIMING: 43538500 CPU: 21305.8, 0.00899157/step Wall: 21305.8, 0.00899157/step, 16.1386 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43538500 1854.5878 10332.9973 6891.7609 79.8108 -67328.9585 -906.4198 0.0000 0.0000 22027.9625 -27048.2590 311.2883 -49076.2215 -26870.8322 312.4739 35.6883 57.4787 311334.2604 7.4956 7.9173 PRESSURE: 43539000 -113.291 -190.988 -11.1737 -190.988 105.294 12.3452 -11.1737 12.3452 -140.203 GPRESSURE: 43539000 -119.532 -274.045 -176.107 -112.209 126.798 86.5267 -52.9543 -182.4 -50.3691 PRESSAVG: 43539000 -80.7658 -6.47341 25.4988 -6.47341 49.8553 -12.727 25.4988 -12.727 -11.2115 GPRESSAVG: 43539000 -80.8557 -3.15446 25.6121 -5.87408 49.3123 -12.1457 21.526 -16.0351 -11.4827 TIMING: 43539000 CPU: 21310.3, 0.0090067/step Wall: 21310.3, 0.00900671/step, 16.1645 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43539000 1879.9610 10399.9616 6854.6637 83.5573 -67949.3926 -596.1534 0.0000 0.0000 22014.9359 -27312.4665 311.1042 -49327.4024 -27138.0952 311.0608 -49.4001 -14.3676 311177.0396 -14.0407 -14.3420 PRESSURE: 43539500 -124.239 110.943 -28.9118 110.943 -195.745 -4.79049 -28.9118 -4.79049 -52.2112 GPRESSURE: 43539500 -76.1326 178.214 24.0498 -24.2609 -96.1139 42.3047 -109.178 -175.307 -217.827 PRESSAVG: 43539500 -64.5931 -17.3051 -43.5105 -17.3051 -15.9972 -85.6922 -43.5105 -85.6922 24.9504 GPRESSAVG: 43539500 -63.9394 -17.9457 -42.6647 -16.7865 -15.9941 -84.9748 -40.449 -84.2627 24.5777 TIMING: 43539500 CPU: 21314.8, 0.00899035/step Wall: 21314.8, 0.00899035/step, 16.1339 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43539500 1845.5812 10351.4077 6893.3069 81.9865 -67731.9411 -717.9843 0.0000 0.0000 21846.2010 -27431.4421 308.7197 -49277.6431 -27252.3028 309.6324 -124.0651 -130.0244 311555.6578 -18.5466 -18.4519 LDB: ============= START OF LOAD BALANCING ============== 21318.5 LDB: ============== END OF LOAD BALANCING =============== 21318.5 LDB: =============== DONE WITH MIGRATION ================ 21318.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21318.9 LDB: Largest compute 2520 load 0.039185 is 13.0% of average load 0.300960 LDB: Average compute 0.011328 is 3.8% of average load 0.300960 LDB: TIME 21318.9 LOAD: AVG 0.30096 MAX 0.331274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21318.9 LOAD: AVG 0.30096 MAX 0.331274 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21318.9 LOAD: AVG 0.30096 MAX 0.318779 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21318.9 LDB: =============== DONE WITH MIGRATION ================ 21318.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43540000 WRITING COORDINATES TO RESTART FILE AT STEP 43540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43540000 -124.708 16.8238 172.342 16.8238 -395.635 223.282 172.342 223.282 -434.869 GPRESSURE: 43540000 -209.195 -59.1102 -11.1248 -178.029 -192.945 83.6327 99.2602 131.156 -508.044 PRESSAVG: 43540000 -35.6788 38.9745 15.6957 38.9745 12.2541 -18.1179 15.6957 -18.1179 14.3888 GPRESSAVG: 43540000 -31.7778 37.6503 16.4581 39.0422 12.1843 -17.6531 16.5576 -16.8384 14.316 TIMING: 43540000 CPU: 21319.3, 0.00907458/step Wall: 21319.3, 0.00907457/step, 16.2838 hours remaining, 3726.070312 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: 43540000 1923.9903 10397.9361 6833.5144 81.5895 -67837.9623 -737.3285 0.0000 0.0000 21886.0789 -27452.1815 309.2832 -49338.2604 -27286.3274 309.5683 -318.4040 -303.3946 311001.9203 -3.0119 -1.7592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43540000 PRESSURE: 43540500 -126.906 159.159 106.628 159.159 541.129 634.417 106.628 634.417 -469.97 GPRESSURE: 43540500 -47.3126 93.009 93.6633 317.512 511.813 426.473 74.4479 588.38 -447.467 PRESSAVG: 43540500 -27.1347 35.359 -31.6373 35.359 -30.9103 5.87606 -31.6373 5.87606 11.5146 GPRESSAVG: 43540500 -28.1821 34.8467 -32.6977 36.9265 -29.2839 6.54369 -30.9491 5.48191 13.8835 TIMING: 43540500 CPU: 21323.8, 0.00894463/step Wall: 21323.8, 0.00894464/step, 16.0494 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43540500 1860.4417 10313.8853 6805.5250 72.7980 -67871.6437 -610.3799 0.0000 0.0000 22098.2672 -27331.1064 312.2818 -49429.3736 -27154.7817 309.6155 -18.5827 5.6780 311002.6245 -15.5101 -14.5275 PRESSURE: 43541000 224.958 366.488 -62.1398 366.488 628.269 -242.132 -62.1398 -242.132 134.938 GPRESSURE: 43541000 295.472 329.85 28.0632 268.608 512.616 -352.937 -235.979 -203.83 203.013 PRESSAVG: 43541000 -14.8527 53.9158 -36.5909 53.9158 85.4179 -37.0088 -36.5909 -37.0088 44.7085 GPRESSAVG: 43541000 -14.6441 53.3519 -36.7989 52.3639 85.143 -39.468 -38.8393 -38.373 47.1362 TIMING: 43541000 CPU: 21328.3, 0.00904531/step Wall: 21328.3, 0.00904531/step, 16.2288 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43541000 1833.6016 10494.0037 6869.2579 71.0871 -67623.3516 -800.8295 0.0000 0.0000 21860.0086 -27296.2224 308.9148 -49156.2309 -27139.9327 310.0323 329.3881 337.0337 309653.0710 38.4246 39.2117 LDB: ============= START OF LOAD BALANCING ============== 21333 LDB: ============== END OF LOAD BALANCING =============== 21333 LDB: =============== DONE WITH MIGRATION ================ 21333 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21333.3 LDB: Largest compute 96 load 0.036970 is 12.3% of average load 0.301394 LDB: Average compute 0.011357 is 3.8% of average load 0.301394 LDB: TIME 21333.3 LOAD: AVG 0.301394 MAX 0.327166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21333.3 LOAD: AVG 0.301394 MAX 0.327166 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21333.3 LOAD: AVG 0.301394 MAX 0.318747 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21333.3 LDB: =============== DONE WITH MIGRATION ================ 21333.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43541500 10.0878 -84.5381 75.2571 -84.5381 144.168 -165.499 75.2571 -165.499 -452.446 GPRESSURE: 43541500 66.0986 -239.044 107.502 -45.946 97.9047 -86.4018 0.354402 14.1921 -347.333 PRESSAVG: 43541500 -60.6514 79.9169 43.3201 79.9169 36.0105 41.8757 43.3201 41.8757 13.7761 GPRESSAVG: 43541500 -61.3261 79.7859 40.9501 81.0068 37.4723 42.5989 42.4568 40.7425 13.749 TIMING: 43541500 CPU: 21332.8, 0.00905723/step Wall: 21332.8, 0.00905723/step, 16.2489 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43541500 1898.1322 10346.4061 6826.6293 78.6943 -67730.4795 -664.0684 0.0000 0.0000 22036.9865 -27207.6996 311.4158 -49244.6861 -27030.7221 309.9466 -99.3969 -61.1100 310320.5420 -3.6216 -3.3682 PRESSURE: 43542000 -559.431 -172.393 -274.208 -172.393 296.362 540.364 -274.208 540.364 -4.40979 GPRESSURE: 43542000 -405.46 -174.273 -283.65 -105.741 405.87 393.288 -364.082 433.96 -235.159 PRESSAVG: 43542000 4.13483 6.11526 7.79259 6.11526 13.0092 -0.0574378 7.79259 -0.0574378 -8.31134 GPRESSAVG: 43542000 3.49122 6.16106 7.56828 4.84222 14.3607 -3.36508 7.37845 -1.3371 -8.56561 TIMING: 43542000 CPU: 21337.3, 0.00895556/step Wall: 21337.3, 0.00895555/step, 16.0653 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43542000 1950.5300 10368.8599 6838.0381 80.2522 -67822.8666 -546.6950 0.0000 0.0000 21702.6124 -27429.2691 306.6906 -49131.8815 -27262.4476 309.8961 -89.1597 -78.2497 310900.3011 2.9442 3.0954 PRESSURE: 43542500 -356.362 149.417 -27.5447 149.417 -933.781 61.9478 -27.5447 61.9478 210.919 GPRESSURE: 43542500 -152.091 70.3871 30.1418 -58.5555 -885.146 -50.3681 120.339 -44.6694 68.9332 PRESSAVG: 43542500 12.4896 -3.6012 3.58855 -3.6012 -31.239 53.0855 3.58855 53.0855 2.07024 GPRESSAVG: 43542500 12.1835 -4.11609 2.9769 -3.93115 -33.3637 53.6483 2.67549 54.5643 1.88816 TIMING: 43542500 CPU: 21341.8, 0.00896346/step Wall: 21341.8, 0.00896347/step, 16.0782 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43542500 1901.7746 10318.6858 6812.9463 76.9972 -67649.7431 -847.6445 0.0000 0.0000 21912.3697 -27474.6140 309.6548 -49386.9837 -27304.8730 308.8748 -359.7412 -322.7679 310160.7254 -5.5597 -6.4307 LDB: ============= START OF LOAD BALANCING ============== 21347.3 LDB: ============== END OF LOAD BALANCING =============== 21347.3 LDB: =============== DONE WITH MIGRATION ================ 21347.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21347.7 LDB: Largest compute 2599 load 0.037123 is 12.3% of average load 0.302064 LDB: Average compute 0.011372 is 3.8% of average load 0.302064 LDB: TIME 21347.7 LOAD: AVG 0.302064 MAX 0.325304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21347.7 LOAD: AVG 0.302064 MAX 0.325304 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21347.7 LOAD: AVG 0.302064 MAX 0.319529 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21347.7 LDB: =============== DONE WITH MIGRATION ================ 21347.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43543000 52.0909 227.665 -87.0258 227.665 624.697 -2.26335 -87.0258 -2.26335 406.945 GPRESSURE: 43543000 125.268 105.607 -130.601 342.49 655.647 -15.7597 -153.651 119.779 312.511 PRESSAVG: 43543000 37.7788 40.3541 36.7374 40.3541 20.3297 -14.6572 36.7374 -14.6572 21.7845 GPRESSAVG: 43543000 37.7233 40.2994 38.2887 41.6778 20.7976 -13.7985 36.3756 -16.6062 21.1655 TIMING: 43543000 CPU: 21346.3, 0.00900845/step Wall: 21346.3, 0.00900845/step, 16.1577 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43543000 1860.6778 10342.1645 6878.4942 77.5288 -67846.9026 -582.6314 0.0000 0.0000 21929.1154 -27341.5532 309.8914 -49270.6687 -27171.8514 309.5325 361.2445 364.4753 309874.3219 26.6310 26.5621 PRESSURE: 43543500 240.779 4.90344 182.004 4.90344 261.295 -102.634 182.004 -102.634 -151.782 GPRESSURE: 43543500 300.992 164.796 380.472 212.457 217.363 -92.8333 237.916 -46.6539 -97.516 PRESSAVG: 43543500 -4.97144 20.5524 33.8108 20.5524 35.0693 -14.7745 33.8108 -14.7745 -0.985236 GPRESSAVG: 43543500 -4.1153 21.2748 34.0498 20.3768 35.5891 -15.4612 35.0765 -13.3476 -1.00442 TIMING: 43543500 CPU: 21350.8, 0.00902198/step Wall: 21350.8, 0.00902198/step, 16.1807 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43543500 1907.6259 10456.2450 6881.9801 87.7246 -67797.2677 -603.0110 0.0000 0.0000 21951.3893 -27115.3137 310.2062 -49066.7030 -26938.5257 310.2225 116.7641 140.2797 309736.8587 9.7042 10.1565 PRESSURE: 43544000 -402.232 -234.358 -372.695 -234.358 -926.081 261.939 -372.695 261.939 -589.496 GPRESSURE: 43544000 -488.876 -198.981 -283.372 -307.544 -585.03 293.672 -348.891 -10.863 -782.453 PRESSAVG: 43544000 -28.2375 43.6798 26.7894 43.6798 -14.0171 52.0534 26.7894 52.0534 -9.87528 GPRESSAVG: 43544000 -29.3833 46.2106 27.6086 45.4453 -12.1211 56.0392 26.145 50.5891 -12.4738 TIMING: 43544000 CPU: 21355.3, 0.00902062/step Wall: 21355.3, 0.00902062/step, 16.177 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43544000 1884.8369 10353.3047 6911.3972 80.2487 -67380.0823 -872.9461 0.0000 0.0000 21769.9781 -27253.2628 307.6426 -49023.2409 -27082.9701 310.8275 -639.2695 -618.7863 312788.9956 -17.3766 -17.9927 PRESSURE: 43544500 53.9827 -100.839 61.733 -100.839 -355.311 -413.293 61.733 -413.293 -686.944 GPRESSURE: 43544500 -102.301 125.7 -44.2029 43.0725 -349.642 -190.753 -14.1087 -223.896 -491.124 PRESSAVG: 43544500 27.7095 18.0418 25.7852 18.0418 -1.20361 10.8281 25.7852 10.8281 8.45672 GPRESSAVG: 43544500 28.7674 17.3609 28.2272 16.7346 -3.64117 10.7369 23.7264 11.6168 6.5181 TIMING: 43544500 CPU: 21359.8, 0.00898039/step Wall: 21359.8, 0.00898039/step, 16.1036 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43544500 1901.0736 10318.6205 6893.9973 74.6055 -67435.7098 -914.4041 0.0000 0.0000 22017.8017 -27144.0153 311.1447 -49161.8169 -26973.9427 310.4500 -329.4240 -314.3557 311117.9199 11.6542 10.5481 LDB: ============= START OF LOAD BALANCING ============== 21361.7 LDB: ============== END OF LOAD BALANCING =============== 21361.7 LDB: =============== DONE WITH MIGRATION ================ 21361.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21362.1 LDB: Largest compute 2600 load 0.037579 is 12.5% of average load 0.300823 LDB: Average compute 0.011361 is 3.8% of average load 0.300823 LDB: TIME 21362.1 LOAD: AVG 0.300823 MAX 0.326566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21362.1 LOAD: AVG 0.300823 MAX 0.326566 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21362.1 LOAD: AVG 0.300823 MAX 0.318339 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21362.1 LDB: =============== DONE WITH MIGRATION ================ 21362.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43545000 WRITING COORDINATES TO RESTART FILE AT STEP 43545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43545000 745.055 -38.7561 418.379 -38.7561 -28.436 300.814 418.379 300.814 -331.407 GPRESSURE: 43545000 600.852 1.65131 362.697 -153.359 125.111 223.694 273.882 178.334 -283.451 PRESSAVG: 43545000 70.3262 -38.2076 -24.2568 -38.2076 -3.45079 14.6301 -24.2568 14.6301 -11.9733 GPRESSAVG: 43545000 69.3578 -38.119 -25.5608 -37.2832 -3.96481 11.2445 -24.1974 14.0154 -11.4029 TIMING: 43545000 CPU: 21364.3, 0.00895913/step Wall: 21364.3, 0.00895913/step, 16.0642 hours remaining, 3726.070312 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: 43545000 1848.7641 10340.9373 6901.3969 71.7218 -67899.8391 -670.3368 0.0000 0.0000 22185.4017 -27221.9540 313.5131 -49407.3557 -27043.4013 311.2003 128.4040 147.5041 311465.2719 18.3007 17.9967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43545000 WRITING VELOCITIES TO RESTART FILE AT STEP 43545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43545500 280.802 266.005 -207.377 266.005 81.4395 -10.4076 -207.377 -10.4076 -436.077 GPRESSURE: 43545500 95.425 245.063 -206.16 147.662 164.209 -123.473 -39.4508 -78.2663 -310.138 PRESSAVG: 43545500 25.6683 -52.0958 12.6472 -52.0958 46.5833 25.1572 12.6472 25.1572 49.7125 GPRESSAVG: 43545500 26.1097 -54.6502 11.1509 -50.6032 45.7689 26.8239 14.4812 27.1167 48.9338 TIMING: 43545500 CPU: 21368.8, 0.0089641/step Wall: 21368.8, 0.0089641/step, 16.0719 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43545500 1821.2057 10372.9058 6887.2280 82.2125 -67625.1363 -723.2045 0.0000 0.0000 22001.3849 -27183.4038 310.9127 -49184.7888 -27002.2984 310.7167 -24.6116 -16.8345 311141.1600 40.6547 40.2708 PRESSURE: 43546000 -134.481 348.202 -149.93 348.202 -139.08 -167.722 -149.93 -167.722 -690.654 GPRESSURE: 43546000 -92.3682 378.321 -262.586 260.021 -102.594 -10.5945 -230.98 -274.599 -728.224 PRESSAVG: 43546000 -19.9577 -40.1643 -1.58833 -40.1643 24.9186 67.1238 -1.58833 67.1238 -21.0478 GPRESSAVG: 43546000 -22.1001 -39.1859 -3.09276 -41.3523 26.5577 67.0203 -2.19158 65.4441 -21.229 TIMING: 43546000 CPU: 21373.2, 0.0089092/step Wall: 21373.2, 0.0089092/step, 15.9722 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43546000 1880.9790 10307.7738 6839.1715 88.5148 -67616.1858 -583.9530 0.0000 0.0000 21995.6333 -27088.0664 310.8314 -49083.6997 -26926.8649 309.7851 -321.4050 -307.7287 311992.2126 -5.3623 -5.5905 LDB: ============= START OF LOAD BALANCING ============== 21376 LDB: ============== END OF LOAD BALANCING =============== 21376 LDB: =============== DONE WITH MIGRATION ================ 21376.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21376.4 LDB: Largest compute 2598 load 0.040686 is 13.6% of average load 0.299754 LDB: Average compute 0.011345 is 3.8% of average load 0.299754 LDB: TIME 21376.4 LOAD: AVG 0.299754 MAX 0.324111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21376.4 LOAD: AVG 0.299754 MAX 0.324111 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21376.4 LOAD: AVG 0.299754 MAX 0.316913 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21376.4 LDB: =============== DONE WITH MIGRATION ================ 21376.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43546500 -114.268 74.1766 49.6719 74.1766 -769.066 92.2189 49.6719 92.2189 -477.246 GPRESSURE: 43546500 -173.252 -35.3417 53.7374 18.2656 -664.969 110.787 -112.21 -55.5816 -430.607 PRESSAVG: 43546500 25.5097 -5.53429 -30.7668 -5.53429 5.95073 29.2501 -30.7668 29.2501 9.47843 GPRESSAVG: 43546500 28.8728 -8.65026 -30.6154 -6.23917 4.64196 29.1318 -31.0735 27.6258 8.31152 TIMING: 43546500 CPU: 21377.7, 0.00895745/step Wall: 21377.7, 0.00895745/step, 16.0575 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43546500 1884.9056 10303.7813 6866.4555 80.6526 -67637.2147 -696.4475 0.0000 0.0000 21753.1950 -27444.6723 307.4054 -49197.8673 -27271.7031 310.0461 -453.5266 -422.9426 312386.8423 13.6463 13.9421 PRESSURE: 43547000 -331.957 -3.42996 59.5592 -3.42996 -34.2073 121.708 59.5592 121.708 -16.9251 GPRESSURE: 43547000 -360.05 141.778 241.3 -25.5904 64.632 201.824 35.7585 108.567 -67.5593 PRESSAVG: 43547000 18.7788 -8.60327 22.0969 -8.60327 5.27657 -29.8883 22.0969 -29.8883 -23.2793 GPRESSAVG: 43547000 20.5933 -7.53003 23.6071 -8.25867 4.09275 -30.3674 21.7795 -29.7276 -25.2494 TIMING: 43547000 CPU: 21382.2, 0.00896367/step Wall: 21382.2, 0.00896367/step, 16.0674 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43547000 1825.1150 10261.6084 6844.7334 81.8749 -67653.9521 -629.0013 0.0000 0.0000 21858.1623 -27411.4594 308.8887 -49269.6217 -27239.5515 308.7433 -127.6966 -120.9923 311671.5575 0.2587 -0.1878 PRESSURE: 43547500 -521.835 -41.3922 248.07 -41.3922 -880.096 139.429 248.07 139.429 412.518 GPRESSURE: 43547500 -398.907 -95.707 136.984 -40.5252 -993.278 211.609 132.793 144.163 450.928 PRESSAVG: 43547500 -9.10633 -38.6247 42.1252 -38.6247 -11.8132 52.1676 42.1252 52.1676 -13.9727 GPRESSAVG: 43547500 -8.69754 -37.4901 41.0928 -38.4392 -11.8179 53.3986 42.3622 52.6938 -14.9086 TIMING: 43547500 CPU: 21386.6, 0.0088513/step Wall: 21386.6, 0.0088513/step, 15.8647 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43547500 1840.4322 10221.1359 6882.1212 88.8809 -67640.9930 -734.7227 0.0000 0.0000 21862.6137 -27480.5317 308.9516 -49343.1454 -27305.8593 307.6731 -329.8042 -313.7522 311415.2810 -11.6307 -11.8080 LDB: ============= START OF LOAD BALANCING ============== 21390.3 LDB: ============== END OF LOAD BALANCING =============== 21390.3 LDB: =============== DONE WITH MIGRATION ================ 21390.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21390.7 LDB: Largest compute 2967 load 0.037233 is 12.4% of average load 0.300272 LDB: Average compute 0.011338 is 3.8% of average load 0.300272 LDB: TIME 21390.7 LOAD: AVG 0.300272 MAX 0.328161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21390.7 LOAD: AVG 0.300272 MAX 0.328161 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21390.7 LOAD: AVG 0.300272 MAX 0.318082 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21390.7 LDB: =============== DONE WITH MIGRATION ================ 21390.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43548000 253.247 186.505 134.605 186.505 471.53 -228.72 134.605 -228.72 -328.849 GPRESSURE: 43548000 204.458 237.231 120.339 10.6532 581.791 -82.6669 333.404 -195.688 -358.557 PRESSAVG: 43548000 -6.97792 -16.9296 9.85231 -16.9296 31.0257 -16.4059 9.85231 -16.4059 3.34867 GPRESSAVG: 43548000 -7.42193 -14.6408 11.9309 -18.6889 29.5151 -16.5322 9.32282 -17.9369 4.05724 TIMING: 43548000 CPU: 21391.1, 0.00899665/step Wall: 21391.1, 0.00899665/step, 16.124 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43548000 1887.4264 10215.5533 6897.0225 83.5947 -67504.7976 -752.9949 0.0000 0.0000 21768.6967 -27405.4989 307.6244 -49174.1956 -27237.2982 307.9487 131.9762 142.5640 310894.0362 9.1321 8.7168 PRESSURE: 43548500 298.741 73.4438 -271.447 73.4438 -202.389 317.86 -271.447 317.86 567.935 GPRESSURE: 43548500 198.581 -37.04 -247.19 -11.9971 -142.509 418.801 -91.7569 393.397 583.96 PRESSAVG: 43548500 48.2279 -28.4731 21.3582 -28.4731 -50.4213 -35.4739 21.3582 -35.4739 -2.97267 GPRESSAVG: 43548500 47.6667 -28.3749 21.0666 -27.1124 -51.7078 -35.905 21.4157 -33.4694 -3.9877 TIMING: 43548500 CPU: 21395.6, 0.00891109/step Wall: 21395.6, 0.0089111/step, 15.9694 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43548500 1872.7043 10337.0449 6911.6501 87.3544 -67923.8506 -522.5552 0.0000 0.0000 22008.9361 -27228.7159 311.0194 -49237.6520 -27062.2600 309.4340 221.4288 213.3440 310388.1519 -1.7220 -2.6763 PRESSURE: 43549000 -94.1637 465.526 180.546 465.526 844.328 -286.002 180.546 -286.002 -134.343 GPRESSURE: 43549000 -116.521 414.505 267.507 288.849 787.601 -399.234 238.664 -9.16044 -27.0493 PRESSAVG: 43549000 55.188 -84.5151 -21.1022 -84.5151 26.474 11.644 -21.1022 11.644 19.3975 GPRESSAVG: 43549000 53.4447 -85.7991 -22.9201 -83.942 24.2607 12.8589 -22.5691 13.2655 18.953 TIMING: 43549000 CPU: 21400, 0.00886935/step Wall: 21400, 0.00886935/step, 15.8934 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43549000 1851.0364 10389.9145 6933.2088 76.6300 -67911.7867 -456.4378 0.0000 0.0000 22055.1232 -27062.3116 311.6721 -49117.4347 -26888.5301 310.8462 205.2737 214.6768 311184.1876 33.6865 32.2195 LDB: ============= START OF LOAD BALANCING ============== 21404.6 LDB: ============== END OF LOAD BALANCING =============== 21404.6 LDB: =============== DONE WITH MIGRATION ================ 21404.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21404.9 LDB: Largest compute 93 load 0.039528 is 13.1% of average load 0.301095 LDB: Average compute 0.011366 is 3.8% of average load 0.301095 LDB: TIME 21404.9 LOAD: AVG 0.301095 MAX 0.330165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21405 LOAD: AVG 0.301095 MAX 0.330165 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21405 LOAD: AVG 0.301095 MAX 0.318703 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21405 LDB: =============== DONE WITH MIGRATION ================ 21405 Info: useSync: 1 useProxySync: 0 PRESSURE: 43549500 -145.994 238.855 -677.653 238.855 -29.4775 352.959 -677.653 352.959 87.3971 GPRESSURE: 43549500 -289.658 430.612 -693.316 306.731 144.015 361.618 -591.622 194.487 179.108 PRESSAVG: 43549500 -18.174 -17.1917 -68.5685 -17.1917 52.5339 63.4488 -68.5685 63.4488 -22.9776 GPRESSAVG: 43549500 -19.9237 -16.3577 -69.0336 -17.4987 53.9063 65.6121 -68.6038 64.836 -21.5649 TIMING: 43549500 CPU: 21404.4, 0.00889812/step Wall: 21404.4, 0.00889812/step, 15.9437 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43549500 1834.7575 10327.5774 6911.8462 80.3486 -67605.5002 -630.4923 0.0000 0.0000 22199.3708 -26882.0920 313.7105 -49081.4628 -26708.2710 311.0804 -29.3583 11.1553 310686.4927 3.7941 4.1392 PRESSURE: 43550000 92.6311 -164.089 -341.569 -164.089 147.002 353.506 -341.569 353.506 -313.638 GPRESSURE: 43550000 78.4249 -292.095 -367.371 -26.2614 190.28 328.194 -357.015 95.1873 -285.653 PRESSAVG: 43550000 30.5021 45.7576 -52.5166 45.7576 -6.31679 69.7084 -52.5166 69.7084 13.001 GPRESSAVG: 43550000 30.3958 44.9162 -54.8077 48.4043 -5.259 70.4151 -52.9246 69.5245 11.3907 TIMING: 43550000 CPU: 21408.9, 0.00894905/step Wall: 21408.9, 0.00894905/step, 16.0337 hours remaining, 3726.070312 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: 43550000 1864.2795 10400.3919 6908.8928 82.1077 -67438.5486 -636.2768 0.0000 0.0000 21761.3962 -27057.7572 307.5213 -48819.1535 -26884.0231 311.8159 -24.6683 -5.6495 311630.4492 12.3954 12.1758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43550000 WRITING COORDINATES TO DCD FILE AT STEP 43550000 WRITING COORDINATES TO RESTART FILE AT STEP 43550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43550500 -329.006 119.204 296.217 119.204 -198.142 33.8842 296.217 33.8842 266.948 GPRESSURE: 43550500 -184.481 341.314 139.314 -34.9739 -204.257 179.107 83.2232 -2.13131 169.336 PRESSAVG: 43550500 9.88193 67.7521 -50.4498 67.7521 -33.4517 -49.9669 -50.4498 -49.9669 -5.54969 GPRESSAVG: 43550500 10.613 68.3069 -50.7993 68.6753 -33.7833 -50.8305 -51.1831 -48.6938 -6.08571 TIMING: 43550500 CPU: 21413.5, 0.00924191/step Wall: 21413.5, 0.00924192/step, 16.5571 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43550500 1895.1213 10471.9874 6895.8987 78.7852 -67494.1676 -712.2038 0.0000 0.0000 21988.3530 -26876.2257 310.7285 -48864.5787 -26706.7644 311.3980 -86.7335 -73.1339 311403.2476 -9.7065 -9.7520 LDB: ============= START OF LOAD BALANCING ============== 21419 LDB: ============== END OF LOAD BALANCING =============== 21419 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21419 LDB: ============= START OF LOAD BALANCING ============== 21419.4 LDB: Largest compute 2598 load 0.040098 is 13.3% of average load 0.302597 LDB: Average compute 0.011387 is 3.8% of average load 0.302597 LDB: TIME 21419.4 LOAD: AVG 0.302597 MAX 0.324053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21419.4 LOAD: AVG 0.302597 MAX 0.324053 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21419.4 LOAD: AVG 0.302597 MAX 0.320219 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21419.4 LDB: =============== DONE WITH MIGRATION ================ 21419.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43551000 -271.367 59.865 160.164 59.865 -98.9094 137.642 160.164 137.642 -1036.61 GPRESSURE: 43551000 -363.02 247.315 106.159 96.6214 -108.126 205.117 158.247 171.367 -986.101 PRESSAVG: 43551000 43.1759 114.065 29.3199 114.065 -22.6745 31.8471 29.3199 31.8471 -17.0506 GPRESSAVG: 43551000 42.6346 115.251 29.1049 112.852 -23.7752 30.6 29.3786 31.1509 -16.3902 TIMING: 43551000 CPU: 21418, 0.00892798/step Wall: 21418, 0.00892798/step, 15.9935 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43551000 1901.5873 10436.0103 6808.8152 74.6981 -67489.3602 -756.0545 0.0000 0.0000 21842.9544 -27181.3494 308.6738 -49024.3037 -27008.8719 311.0447 -468.9639 -485.7490 311805.6129 1.1503 0.8231 PRESSURE: 43551500 698.494 186.516 43.9475 186.516 206.765 14.7728 43.9475 14.7728 147.313 GPRESSURE: 43551500 767.336 252.179 -180.567 14.0813 178.432 40.7124 143.958 69.3918 195.652 PRESSAVG: 43551500 39.1225 96.2385 6.39526 96.2385 9.47346 29.8034 6.39526 29.8034 -21.5936 GPRESSAVG: 43551500 38.6507 96.5248 4.84541 95.5086 9.57112 30.3209 6.23299 29.5895 -20.3888 TIMING: 43551500 CPU: 21422.4, 0.0088842/step Wall: 21422.4, 0.0088842/step, 15.9138 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43551500 1845.8925 10300.9165 6871.5650 95.2126 -67596.4778 -635.5023 0.0000 0.0000 22072.9295 -27045.4639 311.9237 -49118.3935 -26867.3274 309.9681 350.8574 380.4734 310629.7355 9.0008 9.2777 PRESSURE: 43552000 368.666 -107.325 260.06 -107.325 -332.792 -9.16481 260.06 -9.16481 532.546 GPRESSURE: 43552000 386.039 25.4328 117.117 -289.548 -249.22 -94.6651 340.106 15.6677 444.726 PRESSAVG: 43552000 51.6249 -18.7319 -5.65568 -18.7319 -94.2233 4.59261 -5.65568 4.59261 -27.4612 GPRESSAVG: 43552000 53.7037 -18.9512 -5.15282 -17.696 -95.7841 3.89036 -6.74732 3.17229 -27.528 TIMING: 43552000 CPU: 21426.9, 0.00888764/step Wall: 21426.9, 0.00888764/step, 15.9187 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43552000 1874.3139 10468.1428 6880.4796 71.0944 -67571.5262 -605.4577 0.0000 0.0000 21967.6410 -26915.3122 310.4358 -48882.9532 -26737.8582 311.3089 189.4737 193.8484 311558.5320 -23.3532 -23.2028 PRESSURE: 43552500 -1017.58 397.735 -127.444 397.735 -123.216 79.9586 -127.444 79.9586 -380.768 GPRESSURE: 43552500 -941.778 321.559 -62.5917 500.562 -223.192 -54.6766 -209.524 81.4562 -232.981 PRESSAVG: 43552500 32.6172 7.77839 -6.90939 7.77839 -52.0835 20.4407 -6.90939 20.4407 31.0553 GPRESSAVG: 43552500 32.2377 6.93805 -5.61754 5.21475 -50.4798 21.0896 -5.32685 20.6367 32.016 TIMING: 43552500 CPU: 21431.3, 0.0089361/step Wall: 21431.3, 0.0089361/step, 16.0043 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43552500 1829.5850 10330.5089 6882.3038 84.5170 -67613.7992 -696.6111 0.0000 0.0000 21873.8474 -27309.6483 309.1104 -49183.4956 -27126.3764 310.8700 -507.1875 -465.9834 312130.4620 3.8630 4.5913 LDB: ============= START OF LOAD BALANCING ============== 21433.3 LDB: ============== END OF LOAD BALANCING =============== 21433.3 LDB: =============== DONE WITH MIGRATION ================ 21433.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21433.7 LDB: Largest compute 137 load 0.037958 is 12.6% of average load 0.300460 LDB: Average compute 0.011345 is 3.8% of average load 0.300460 LDB: TIME 21433.7 LOAD: AVG 0.30046 MAX 0.329252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21433.7 LOAD: AVG 0.30046 MAX 0.329252 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21433.7 LOAD: AVG 0.30046 MAX 0.318336 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21433.7 LDB: =============== DONE WITH MIGRATION ================ 21433.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43553000 341.289 161.789 308.553 161.789 -276.11 176.037 308.553 176.037 -41.9726 GPRESSURE: 43553000 321.555 203.366 200.305 267.57 -151.181 62.4108 251.167 103.563 -99.701 PRESSAVG: 43553000 73.6883 26.9465 -31.6244 26.9465 -23.8567 18.2856 -31.6244 18.2856 3.45451 GPRESSAVG: 43553000 74.079 27.5412 -33.6338 25.8904 -23.0967 17.0484 -31.1688 19.39 4.14541 TIMING: 43553000 CPU: 21435.8, 0.00894135/step Wall: 21435.8, 0.00894135/step, 16.0125 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43553000 1886.2639 10487.0467 6832.9296 85.4821 -68235.5634 -344.8479 0.0000 0.0000 21907.5768 -27381.1122 309.5870 -49288.6890 -27210.2529 308.1818 7.7352 23.5577 311002.6683 17.7620 18.3759 PRESSURE: 43553500 72.0975 -105.307 -49.004 -105.307 -123.718 171.218 -49.004 171.218 77.7146 GPRESSURE: 43553500 55.6643 64.542 15.8006 -66.8133 -141.075 18.4952 93.2378 187.725 170.361 PRESSAVG: 43553500 23.6772 28.0071 21.4999 28.0071 -21.2203 33.3046 21.4999 33.3046 6.29139 GPRESSAVG: 43553500 23.7703 26.4201 21.9876 28.694 -21.2178 35.5503 20.8734 32.2726 5.30862 TIMING: 43553500 CPU: 21440.3, 0.00893802/step Wall: 21440.3, 0.00893802/step, 16.0053 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43553500 1893.6438 10373.6458 6902.8745 83.2733 -68127.4396 -470.5690 0.0000 0.0000 22035.6869 -27308.8843 311.3974 -49344.5712 -27140.2105 310.0152 8.6980 28.3167 310637.6127 2.9161 2.6204 PRESSURE: 43554000 -61.4316 -107.074 -138.406 -107.074 -1057.99 -53.2416 -138.406 -53.2416 -319.366 GPRESSURE: 43554000 78.7805 132.098 73.1724 62.113 -940.019 220.2 -135.141 -29.1141 -439.105 PRESSAVG: 43554000 3.81468 12.1678 -42.0156 12.1678 -1.36603 0.53749 -42.0156 0.53749 4.38231 GPRESSAVG: 43554000 3.91597 10.4515 -40.8992 11.1945 -1.39583 2.08389 -41.7399 2.67356 6.25818 TIMING: 43554000 CPU: 21444.7, 0.00889186/step Wall: 21444.7, 0.00889186/step, 15.9214 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43554000 1879.4841 10284.8008 6865.7531 96.1907 -67705.2892 -562.9594 0.0000 0.0000 22092.9590 -27049.0607 312.2068 -49142.0198 -26876.6249 310.3167 -479.5945 -433.4478 311115.9410 2.2770 2.9261 LDB: ============= START OF LOAD BALANCING ============== 21447.6 LDB: ============== END OF LOAD BALANCING =============== 21447.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21447.6 LDB: ============= START OF LOAD BALANCING ============== 21447.9 LDB: Largest compute 2600 load 0.036586 is 12.2% of average load 0.300331 LDB: Average compute 0.011359 is 3.8% of average load 0.300331 LDB: TIME 21447.9 LOAD: AVG 0.300331 MAX 0.322981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21447.9 LOAD: AVG 0.300331 MAX 0.322981 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21447.9 LOAD: AVG 0.300331 MAX 0.318019 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21447.9 LDB: =============== DONE WITH MIGRATION ================ 21447.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43554500 -359.699 154.155 76.6227 154.155 515.716 -403.014 76.6227 -403.014 432.773 GPRESSURE: 43554500 -262.986 92.2127 -42.1471 219.813 574.168 -284.654 93.0238 -179.663 267.945 PRESSAVG: 43554500 41.9812 31.8386 15.4503 31.8386 -15.3496 17.6099 15.4503 17.6099 -13.1063 GPRESSAVG: 43554500 44.1861 33.0645 13.1728 30.1233 -16.0937 16.1836 14.0642 18.9132 -13.532 TIMING: 43554500 CPU: 21449.2, 0.00898293/step Wall: 21449.2, 0.00898293/step, 16.0832 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43554500 1912.5205 10369.0575 6914.6815 77.4234 -68148.4870 -257.0293 0.0000 0.0000 21908.2854 -27223.5479 309.5970 -49131.8333 -27050.7305 310.3901 196.2636 193.0422 310700.2283 4.5084 4.8535 WRITING COORDINATES TO DCD FILE AT STEP 43555000 WRITING COORDINATES TO RESTART FILE AT STEP 43555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43555000 -133.745 45.4758 -65.3761 45.4758 -62.9346 -214.858 -65.3761 -214.858 -81.8012 GPRESSURE: 43555000 -184.064 25.8128 -108.301 -82.4303 -46.4948 -154.298 -156.688 -296.249 -46.7962 PRESSAVG: 43555000 13.5058 15.021 45.4102 15.021 -37.6741 -11.9994 45.4102 -11.9994 -9.04338 GPRESSAVG: 43555000 11.0941 14.4337 43.1787 14.7818 -37.131 -8.05882 45.7477 -13.4397 -8.50482 TIMING: 43555000 CPU: 21453.7, 0.00893062/step Wall: 21453.7, 0.00893062/step, 15.9883 hours remaining, 3726.070312 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: 43555000 1901.3083 10332.8690 6935.7728 72.5056 -67939.2721 -504.8008 0.0000 0.0000 21772.4353 -27429.1819 307.6773 -49201.6172 -27264.9375 309.9996 -92.8270 -92.4517 310613.3426 -11.0706 -11.5139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43555000 PRESSURE: 43555500 321.402 4.4403 19.22 4.4403 -374.5 -107.317 19.22 -107.317 -5.13961 GPRESSURE: 43555500 366.55 41.6546 -71.3222 12.0843 -519.443 -53.4801 49.7722 -160.968 116.541 PRESSAVG: 43555500 41.9684 -40.4298 12.4207 -40.4298 50.5732 -6.18724 12.4207 -6.18724 25.6016 GPRESSAVG: 43555500 42.2273 -40.3387 14.0312 -38.6088 51.8267 -5.49103 11.7921 -5.05603 25.0467 TIMING: 43555500 CPU: 21458.2, 0.00894603/step Wall: 21458.2, 0.00894603/step, 16.0146 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43555500 1890.0645 10364.9605 6898.9769 83.0702 -67808.4311 -542.7186 0.0000 0.0000 21759.1733 -27354.9043 307.4899 -49114.0776 -27188.0879 308.4351 -19.4127 -12.1176 310188.4427 39.3810 39.7002 LDB: ============= START OF LOAD BALANCING ============== 21461.9 LDB: ============== END OF LOAD BALANCING =============== 21461.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21461.9 LDB: ============= START OF LOAD BALANCING ============== 21462.3 LDB: Largest compute 130 load 0.037632 is 12.5% of average load 0.301654 LDB: Average compute 0.011373 is 3.8% of average load 0.301654 LDB: TIME 21462.3 LOAD: AVG 0.301654 MAX 0.32426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21462.3 LOAD: AVG 0.301654 MAX 0.32426 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21462.3 LOAD: AVG 0.301654 MAX 0.319171 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21462.3 LDB: =============== DONE WITH MIGRATION ================ 21462.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43556000 -126.28 -152.701 261.025 -152.701 -445.764 -124.79 261.025 -124.79 73.8765 GPRESSURE: 43556000 9.78567 -223.714 204.168 -189.745 -360.808 -187.916 21.0902 -201.854 -52.1801 PRESSAVG: 43556000 47.1424 -27.0787 -5.78289 -27.0787 -34.6952 6.05705 -5.78289 6.05704 -14.0192 GPRESSAVG: 43556000 48.2447 -27.0247 -6.46359 -25.9412 -33.2325 6.36986 -5.72655 4.78871 -13.1001 TIMING: 43556000 CPU: 21462.6, 0.00894165/step Wall: 21462.6, 0.00894165/step, 16.0055 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43556000 1851.0125 10410.8375 6865.9291 79.4711 -67759.0678 -618.2059 0.0000 0.0000 21921.8199 -27248.2035 309.7883 -49170.0234 -27078.5257 310.1936 -166.0556 -134.4009 311506.9505 -0.5240 0.6373 PRESSURE: 43556500 457.111 79.5769 87.9929 79.5769 -74.2783 34.7532 87.9929 34.7532 362.877 GPRESSURE: 43556500 508.939 54.5693 45.5604 91.9756 126.048 -39.4191 114.212 2.98199 220.629 PRESSAVG: 43556500 -19.0404 43.1982 4.2549 43.1982 -62.8185 72.9049 4.2549 72.9049 15.3513 GPRESSAVG: 43556500 -19.3832 43.7584 6.62085 42.5407 -63.3446 72.9776 3.78328 71.6904 14.8233 TIMING: 43556500 CPU: 21467.1, 0.00898319/step Wall: 21467.1, 0.00898319/step, 16.0787 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43556500 1786.3644 10273.7735 6941.1775 89.6367 -67930.5313 -648.8560 0.0000 0.0000 21771.1643 -27717.2707 307.6593 -49488.4351 -27544.1136 308.9761 248.5698 285.2054 310154.9572 -22.1692 -22.6348 PRESSURE: 43557000 371.522 -1.87143 -276.592 -1.87143 214.756 -187.337 -276.592 -187.337 234.214 GPRESSURE: 43557000 398.076 242.6 -283.531 18.9092 248.103 -207.903 -175.755 -53.765 160.384 PRESSAVG: 43557000 6.28168 44.6042 -107.661 44.6042 -1.86075 17.306 -107.661 17.306 3.40396 GPRESSAVG: 43557000 6.08367 46.3127 -109.224 45.0034 -1.17576 18.404 -104.485 17.4102 2.67436 TIMING: 43557000 CPU: 21471.6, 0.00895549/step Wall: 21471.6, 0.00895549/step, 16.0278 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43557000 1850.8058 10341.8305 6976.0471 83.4158 -67825.5136 -651.2603 0.0000 0.0000 21642.5185 -27582.1563 305.8414 -49224.6747 -27427.0483 307.4047 273.4975 268.8544 309155.6758 2.6083 2.5274 LDB: ============= START OF LOAD BALANCING ============== 21476.2 LDB: ============== END OF LOAD BALANCING =============== 21476.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21476.2 LDB: ============= START OF LOAD BALANCING ============== 21476.6 LDB: Largest compute 136 load 0.038908 is 12.9% of average load 0.300834 LDB: Average compute 0.011318 is 3.8% of average load 0.300834 LDB: TIME 21476.6 LOAD: AVG 0.300834 MAX 0.33207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21476.6 LOAD: AVG 0.300834 MAX 0.33207 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21476.6 LOAD: AVG 0.300834 MAX 0.318534 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21476.6 LDB: =============== DONE WITH MIGRATION ================ 21476.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43557500 -39.2179 -25.316 -451.653 -25.316 -254.809 503.359 -451.653 503.359 65.1496 GPRESSURE: 43557500 -87.6268 161.735 -462.122 -95.485 -181.404 491.59 -379.679 444.624 82.393 PRESSAVG: 43557500 -23.9098 -23.487 -97.9333 -23.487 -82.1701 -55.8731 -97.9333 -55.8731 29.8095 GPRESSAVG: 43557500 -26.9817 -23.1381 -96.5507 -24.36 -81.8218 -57.1875 -99.5881 -56.9412 29.6277 TIMING: 43557500 CPU: 21476.1, 0.00897717/step Wall: 21476.1, 0.00897717/step, 16.0654 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43557500 1852.5778 10262.4345 6880.9998 73.9859 -67748.2072 -605.5514 0.0000 0.0000 22096.1279 -27187.6328 312.2515 -49283.7607 -27005.5548 309.6438 -76.2923 -62.2126 311820.1131 -25.4235 -26.3919 PRESSURE: 43558000 -620.644 -99.7962 140.897 -99.7962 -754.26 247.643 140.897 247.643 -29.0966 GPRESSURE: 43558000 -394.552 31.8937 153.038 49.4665 -858.615 198.509 105.386 160.941 -119.091 PRESSAVG: 43558000 -22.6803 -61.6459 -30.4911 -61.6459 13.6573 -22.7286 -30.4911 -22.7286 17.0863 GPRESSAVG: 43558000 -22.8221 -64.2946 -29.8678 -58.7192 12.3089 -24.2001 -31.223 -23.3139 16.9943 TIMING: 43558000 CPU: 21480.5, 0.00889046/step Wall: 21480.5, 0.00889046/step, 15.909 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43558000 1900.0516 10436.0846 6920.6493 83.0750 -67654.2583 -626.8133 0.0000 0.0000 21862.3070 -27078.9041 308.9473 -48941.2111 -26908.2645 310.4694 -468.0000 -457.4194 311244.7348 2.6878 2.1604 PRESSURE: 43558500 -463.076 -212.451 71.8461 -212.451 -519.386 -226.72 71.8461 -226.72 -372.031 GPRESSURE: 43558500 -601.975 -378.964 50.6601 -229.42 -351.123 -76.3167 203.991 -127.706 -402.675 PRESSAVG: 43558500 47.4882 -53.5154 -1.53612 -53.5154 -80.4994 1.22629 -1.53612 1.22629 26.1029 GPRESSAVG: 43558500 45.422 -56.4538 -1.4234 -54.5839 -79.0937 0.798381 -1.61212 1.89448 26.7787 TIMING: 43558500 CPU: 21485, 0.00897543/step Wall: 21485, 0.00897543/step, 16.0598 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43558500 1901.6125 10452.5353 6938.5887 91.9574 -67817.9474 -621.1610 0.0000 0.0000 22110.7636 -26943.6509 312.4584 -49054.4146 -26770.0911 311.2659 -451.4979 -451.9242 311262.9997 -2.3028 -2.2976 LDB: ============= START OF LOAD BALANCING ============== 21490.6 LDB: ============== END OF LOAD BALANCING =============== 21490.6 LDB: =============== DONE WITH MIGRATION ================ 21490.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21490.9 LDB: Largest compute 136 load 0.038623 is 12.9% of average load 0.300016 LDB: Average compute 0.011297 is 3.8% of average load 0.300016 LDB: TIME 21490.9 LOAD: AVG 0.300016 MAX 0.324588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21490.9 LOAD: AVG 0.300016 MAX 0.324588 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21490.9 LOAD: AVG 0.300016 MAX 0.31777 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21490.9 LDB: =============== DONE WITH MIGRATION ================ 21490.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43559000 690.499 -208.838 -79.0943 -208.838 459.139 86.1266 -79.0943 86.1266 930.153 GPRESSURE: 43559000 528.166 -123.173 -57.624 -192.315 643.513 152.78 -57.2737 159.012 932.602 PRESSAVG: 43559000 24.763 -81.6484 28.2348 -81.6484 19.9082 41.1857 28.2348 41.1857 49.1524 GPRESSAVG: 43559000 25.2543 -80.8504 27.7224 -81.0284 20.1577 39.9278 29.9537 39.5924 48.268 TIMING: 43559000 CPU: 21489.5, 0.00900829/step Wall: 21489.5, 0.00900829/step, 16.1173 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43559000 1864.3519 10380.9147 6898.7857 80.4793 -67922.7638 -244.7343 0.0000 0.0000 21978.8679 -26964.0987 310.5945 -48942.9666 -26792.4868 311.3993 693.2638 701.4272 312236.6268 31.2745 31.2267 PRESSURE: 43559500 559.14 -79.9237 -478.228 -79.9237 208.12 -85.1342 -478.228 -85.1342 631.164 GPRESSURE: 43559500 519.313 -233.127 -590.996 136.844 271.991 64.4073 -511.238 -349.668 671.866 PRESSAVG: 43559500 -15.9803 -88.315 -11.5757 -88.315 35.1462 -15.261 -11.5757 -15.261 37.0204 GPRESSAVG: 43559500 -16.4591 -91.1004 -9.83659 -87.9889 34.4242 -14.7591 -13.7368 -16.5257 35.1473 TIMING: 43559500 CPU: 21494, 0.00889739/step Wall: 21494, 0.00889739/step, 15.9177 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43559500 1797.2094 10570.2653 6869.0601 87.9454 -67750.7504 -511.0037 0.0000 0.0000 21929.1126 -27008.1614 309.8914 -48937.2739 -26841.5891 311.3291 466.1417 487.7231 310766.2665 18.7287 17.7041 WRITING COORDINATES TO DCD FILE AT STEP 43560000 WRITING COORDINATES TO RESTART FILE AT STEP 43560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43560000 170.444 200.239 21.8795 200.239 58.968 28.3405 21.8795 28.3405 404.934 GPRESSURE: 43560000 253.054 -211.442 -13.4722 220.753 129.136 77.908 145.094 207.37 274.204 PRESSAVG: 43560000 10.1635 -80.1314 -12.0092 -80.1314 54.0677 -1.1148 -12.0092 -1.1148 -25.3124 GPRESSAVG: 43560000 9.40528 -81.3206 -12.3384 -80.9406 52.5579 -1.41053 -11.6361 0.318137 -24.8832 TIMING: 43560000 CPU: 21498.4, 0.00889343/step Wall: 21498.4, 0.00889343/step, 15.9094 hours remaining, 3726.070312 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: 43560000 1791.4745 10352.9859 6891.1670 80.9756 -67643.4300 -615.3888 0.0000 0.0000 21950.1223 -27192.0934 310.1883 -49142.2157 -27014.5692 311.1315 211.4488 218.7983 311475.1866 12.9729 12.3600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43560000 PRESSURE: 43560500 -152.167 9.64306 -63.9252 9.64306 284.569 140.217 -63.9252 140.217 185.257 GPRESSURE: 43560500 -158.109 -33.2618 -129.586 -147.516 290.052 92.5665 -1.66784 229.787 240.035 PRESSAVG: 43560500 38.8175 -89.0284 -12.9954 -89.0284 -32.1252 -27.6458 -12.9954 -27.6458 22.1204 GPRESSAVG: 43560500 40.2529 -87.8839 -13.1032 -89.1567 -33.3064 -27.4322 -12.8675 -29.3724 22.4028 TIMING: 43560500 CPU: 21502.9, 0.00896554/step Wall: 21502.9, 0.00896554/step, 16.0371 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43560500 1871.0846 10386.1022 6948.6965 78.2839 -67684.8594 -605.5107 0.0000 0.0000 21830.0814 -27176.1214 308.4919 -49006.2028 -27004.4224 310.0787 105.8863 123.9925 311455.9728 9.6042 9.7831 LDB: ============= START OF LOAD BALANCING ============== 21504.9 LDB: ============== END OF LOAD BALANCING =============== 21504.9 LDB: =============== DONE WITH MIGRATION ================ 21504.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21505.2 LDB: Largest compute 2510 load 0.038333 is 12.7% of average load 0.301257 LDB: Average compute 0.011363 is 3.8% of average load 0.301257 LDB: TIME 21505.2 LOAD: AVG 0.301257 MAX 0.323163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21505.2 LOAD: AVG 0.301257 MAX 0.323163 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21505.2 LOAD: AVG 0.301257 MAX 0.318907 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21505.2 LDB: =============== DONE WITH MIGRATION ================ 21505.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43561000 364.806 -39.452 -141.224 -39.452 76.2806 -436.121 -141.224 -436.121 458.867 GPRESSURE: 43561000 131.731 92.2382 10.0277 -59.0821 382.091 -326.772 -58.6284 -408.133 494.505 PRESSAVG: 43561000 100.781 -33.5869 50.985 -33.5869 -17.7959 -11.1775 50.985 -11.1775 -8.09667 GPRESSAVG: 43561000 100.15 -33.3652 48.458 -34.248 -17.4379 -11.7865 50.2464 -10.4375 -7.3099 TIMING: 43561000 CPU: 21507.4, 0.00894024/step Wall: 21507.4, 0.00894024/step, 15.9906 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43561000 1835.6904 10480.5204 6950.7938 79.0559 -67634.1360 -548.8644 0.0000 0.0000 21936.4928 -26900.4471 309.9957 -48836.9399 -26729.5629 310.1363 299.9845 336.1091 311732.7211 24.9628 25.1342 PRESSURE: 43561500 -316.456 -443.495 -171.55 -443.495 -438.859 -118.075 -171.55 -118.075 -734.031 GPRESSURE: 43561500 -310.976 -389.804 -310.854 -408.059 -377.465 3.00135 15.5319 -236.708 -789.607 PRESSAVG: 43561500 -0.258319 -55.1883 -26.6097 -55.1883 -32.6402 7.35508 -26.6097 7.35508 6.46012 GPRESSAVG: 43561500 1.92819 -56.7977 -24.6186 -56.2237 -32.0731 6.86682 -26.3909 9.34581 6.48422 TIMING: 43561500 CPU: 21511.8, 0.00888982/step Wall: 21511.8, 0.00888982/step, 15.8992 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43561500 1886.1868 10404.1271 6936.3080 73.6992 -67555.3216 -780.4368 0.0000 0.0000 22026.3054 -27009.1320 311.2648 -49035.4373 -26834.8047 310.7043 -496.4486 -492.6826 311366.0027 -8.8128 -7.8869 PRESSURE: 43562000 -605.193 -191.964 -162.483 -191.964 268.816 -174.624 -162.483 -174.624 -485.695 GPRESSURE: 43562000 -583.854 -126.927 -207.516 -364.314 334.606 -345.171 -57.2319 -210.432 -586.871 PRESSAVG: 43562000 -8.82669 -38.2684 86.5684 -38.2684 25.5548 -43.4583 86.5684 -43.4583 -30.3407 GPRESSAVG: 43562000 -9.24582 -38.6723 87.8975 -37.1552 24.844 -42.7545 85.5079 -43.6817 -30.9069 TIMING: 43562000 CPU: 21516.3, 0.00897222/step Wall: 21516.3, 0.00897222/step, 16.0453 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43562000 1870.1527 10316.7116 6911.7142 76.4684 -67953.0037 -746.3242 0.0000 0.0000 22056.3632 -27467.9178 311.6896 -49524.2810 -27285.5197 309.9265 -274.0237 -278.7063 311159.6499 -4.5375 -5.1029 LDB: ============= START OF LOAD BALANCING ============== 21519.2 LDB: ============== END OF LOAD BALANCING =============== 21519.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21519.2 LDB: ============= START OF LOAD BALANCING ============== 21519.5 LDB: Largest compute 2520 load 0.041767 is 13.8% of average load 0.302143 LDB: Average compute 0.011401 is 3.8% of average load 0.302143 LDB: TIME 21519.5 LOAD: AVG 0.302143 MAX 0.334449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21519.5 LOAD: AVG 0.302143 MAX 0.334449 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21519.5 LOAD: AVG 0.302143 MAX 0.320223 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21519.5 LDB: =============== DONE WITH MIGRATION ================ 21519.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43562500 -292.38 594.159 58.0531 594.159 -403.346 -109.223 58.0531 -109.223 -699.73 GPRESSURE: 43562500 -431.139 268.215 112.185 411.061 -291.782 -10.5379 -127.22 -295.143 -597.71 PRESSAVG: 43562500 11.6737 -37.2393 8.66027 -37.2393 45.9092 25.5303 8.66027 25.5303 -1.0999 GPRESSAVG: 43562500 11.9249 -35.6217 8.93146 -38.5747 44.6687 22.7401 9.79696 26.5127 -0.366325 TIMING: 43562500 CPU: 21520.8, 0.00897967/step Wall: 21520.8, 0.00897966/step, 16.0574 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43562500 1877.7606 10389.3090 6959.7072 70.3270 -67737.1500 -693.4947 0.0000 0.0000 21703.1097 -27430.4313 306.6976 -49133.5410 -27253.7643 308.3294 -465.1517 -440.2103 310051.1566 18.8277 18.7424 PRESSURE: 43563000 315.875 84.0585 106.844 84.0585 938.482 -249.684 106.844 -249.684 645.152 GPRESSURE: 43563000 374.081 75.4265 21.2327 166.037 973.312 -168.415 103.238 -337.522 619.763 PRESSAVG: 43563000 8.55053 53.6045 39.2957 53.6045 1.15386 61.609 39.2957 61.609 -6.78572 GPRESSAVG: 43563000 10.5114 56.1618 40.7656 54.5907 0.538555 62.6868 39.2194 61.381 -7.49891 TIMING: 43563000 CPU: 21525.3, 0.00901929/step Wall: 21525.3, 0.00901929/step, 16.127 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43563000 1858.9080 10363.5921 6926.7875 84.2875 -67826.1016 -569.3821 0.0000 0.0000 21760.3825 -27401.5260 307.5070 -49161.9086 -27229.5851 308.6308 633.1697 655.7187 310129.2727 0.9729 1.1837 PRESSURE: 43563500 433.3 112.002 48.1592 112.002 -400.834 144.442 48.1592 144.442 186.724 GPRESSURE: 43563500 443.885 -64.7927 81.9223 -71.9793 -327.568 220.564 165.972 27.16 142.31 PRESSAVG: 43563500 25.3311 20.0069 -7.49331 20.0069 -17.7475 -10.0723 -7.49331 -10.0723 7.4781 GPRESSAVG: 43563500 24.8344 19.8328 -6.28455 19.2221 -17.5777 -12.1459 -7.26329 -11.2541 6.34867 TIMING: 43563500 CPU: 21529.8, 0.0089523/step Wall: 21529.8, 0.0089523/step, 16.006 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43563500 1907.7269 10278.8182 6903.4740 83.9413 -68095.8630 -508.4481 0.0000 0.0000 21866.1932 -27564.1575 309.0022 -49430.3507 -27396.1436 309.6833 73.0633 86.2088 309905.1997 5.0206 4.5351 LDB: ============= START OF LOAD BALANCING ============== 21533.5 LDB: ============== END OF LOAD BALANCING =============== 21533.5 LDB: =============== DONE WITH MIGRATION ================ 21533.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21533.9 LDB: Largest compute 280 load 0.040704 is 13.5% of average load 0.301278 LDB: Average compute 0.011343 is 3.8% of average load 0.301278 LDB: TIME 21533.9 LOAD: AVG 0.301278 MAX 0.331175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21533.9 LOAD: AVG 0.301278 MAX 0.331175 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21533.9 LOAD: AVG 0.301278 MAX 0.318962 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21533.9 LDB: =============== DONE WITH MIGRATION ================ 21533.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43564000 279.06 -52.2338 113.737 -52.2338 384.841 172.605 113.737 172.605 173.87 GPRESSURE: 43564000 227.464 -68.3398 193.325 5.67721 356.271 314.55 -8.60368 -108.977 256.773 PRESSAVG: 43564000 -11.1683 -45.7244 14.3849 -45.7244 27.153 22.7699 14.3849 22.7699 5.5232 GPRESSAVG: 43564000 -10.5607 -44.6232 13.5944 -47.3492 26.2281 26.0494 17.3028 20.7397 7.01934 TIMING: 43564000 CPU: 21534.3, 0.00894843/step Wall: 21534.3, 0.00894843/step, 15.9978 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43564000 1905.9545 10338.2202 6885.3524 94.2938 -67938.3345 -568.0699 0.0000 0.0000 22039.2492 -27243.3342 311.4478 -49282.5834 -27067.2062 309.6592 279.2568 280.1696 310718.5348 7.1693 7.5622 PRESSURE: 43564500 257.852 -454.067 -117.662 -454.067 15.5291 -293.859 -117.662 -293.859 432.079 GPRESSURE: 43564500 186.593 -360.698 -132.771 -287.006 70.2805 -346.563 -227.488 -243.483 482.609 PRESSAVG: 43564500 -22.2805 34.0103 41.4817 34.0103 55.2307 11.6749 41.4817 11.6749 19.464 GPRESSAVG: 43564500 -23.354 34.5 42.4273 36.6829 54.6636 12.2688 39.9303 11.9634 20.4096 TIMING: 43564500 CPU: 21538.7, 0.00890832/step Wall: 21538.7, 0.00890832/step, 15.9249 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43564500 1897.2246 10461.5692 6903.8043 84.1653 -67900.3496 -569.6159 0.0000 0.0000 21763.8722 -27359.3299 307.5563 -49123.2021 -27190.5687 310.2042 235.1533 246.4942 309996.1186 17.4714 17.2397 WRITING COORDINATES TO DCD FILE AT STEP 43565000 WRITING COORDINATES TO RESTART FILE AT STEP 43565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43565000 -53.4805 383.914 289.659 383.914 203.108 -60.8112 289.659 -60.8112 234.269 GPRESSURE: 43565000 -133.906 382.667 229.524 312.427 308.462 -117.582 222.58 122.725 268.81 PRESSAVG: 43565000 3.96731 51.8539 -4.27279 51.8539 17.1307 8.38804 -4.27279 8.38804 4.36096 GPRESSAVG: 43565000 4.97934 51.1582 -3.99453 51.3145 15.6729 7.41195 -3.12346 10.2634 4.23902 TIMING: 43565000 CPU: 21543.2, 0.00893152/step Wall: 21543.2, 0.00893152/step, 15.9651 hours remaining, 3726.070312 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: 43565000 1840.8548 10250.7830 6886.5515 88.4788 -67591.3805 -644.8394 0.0000 0.0000 21843.9408 -27325.6111 308.6878 -49169.5519 -27156.2296 308.8627 127.9655 147.7886 311319.7595 8.4863 8.2971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43565000 WRITING VELOCITIES TO RESTART FILE AT STEP 43565000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21547.8 LDB: ============== END OF LOAD BALANCING =============== 21547.8 LDB: =============== DONE WITH MIGRATION ================ 21547.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21548.1 LDB: Largest compute 90 load 0.038683 is 12.9% of average load 0.300319 LDB: Average compute 0.011347 is 3.8% of average load 0.300319 LDB: TIME 21548.1 LOAD: AVG 0.300319 MAX 0.327858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21548.2 LOAD: AVG 0.300319 MAX 0.327858 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21548.2 LOAD: AVG 0.300319 MAX 0.317807 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21548.2 LDB: =============== DONE WITH MIGRATION ================ 21548.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43565500 127.593 -25.6824 -294.83 -25.6824 5.95754 -463.266 -294.83 -463.266 627.224 GPRESSURE: 43565500 237.269 -65.331 -343.746 -200.198 134.094 -452.19 -378.244 -325.475 460.434 PRESSAVG: 43565500 -26.6197 -7.21653 69.3744 -7.21653 -27.9806 -35.6185 69.3744 -35.6185 7.60276 GPRESSAVG: 43565500 -26.2127 -7.34301 67.3404 -8.66749 -27.1872 -33.4726 69.0895 -36.1089 4.73756 TIMING: 43565500 CPU: 21547.6, 0.00892632/step Wall: 21547.6, 0.00892632/step, 15.9546 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43565500 1835.8367 10380.5381 6882.9366 73.7156 -68012.1196 -487.1741 0.0000 0.0000 21963.3273 -27362.9395 310.3749 -49326.2668 -27188.9410 309.0549 253.5916 277.2655 309616.1264 -15.6658 -16.2208 PRESSURE: 43566000 -59.5753 58.7603 -343.638 58.7603 -419.524 518.402 -343.638 518.402 540.545 GPRESSURE: 43566000 91.191 138.748 -265.269 121.496 -297.914 475.473 -386.839 401.576 378.957 PRESSAVG: 43566000 -49.6994 -0.734628 -65.6306 -0.734628 56.8564 3.41276 -65.6306 3.41276 16.0371 GPRESSAVG: 43566000 -49.6426 -1.20233 -67.774 -1.8175 57.1885 2.91072 -63.193 2.07717 15.0557 TIMING: 43566000 CPU: 21552.1, 0.00890577/step Wall: 21552.1, 0.00890577/step, 15.9166 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43566000 1846.0403 10460.2847 6896.6680 91.2358 -67461.6308 -881.3565 0.0000 0.0000 21944.8745 -27103.8842 310.1141 -49048.7587 -26928.8645 310.3451 20.4820 57.4115 311072.1037 7.7314 7.5339 PRESSURE: 43566500 -132.496 -136.026 -261.299 -136.026 -27.0846 -469.415 -261.299 -469.415 242.344 GPRESSURE: 43566500 -95.5798 -169.446 -337.636 52.9681 -51.376 -614.56 -79.1897 -295.119 305.665 PRESSAVG: 43566500 -33.8811 -17.8343 11.2868 -17.8343 35.6948 -1.68866 11.2868 -1.68866 11.3501 GPRESSAVG: 43566500 -33.0629 -20.4718 10.599 -19.1779 35.5221 -2.34174 8.06082 -1.30462 10.247 TIMING: 43566500 CPU: 21556.6, 0.00896388/step Wall: 21556.6, 0.00896388/step, 16.0192 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43566500 1872.4534 10341.8747 6844.3833 92.6865 -67803.3830 -682.9946 0.0000 0.0000 22123.0661 -27211.9137 312.6322 -49334.9798 -27027.4417 310.9876 27.5879 52.9031 311664.7257 4.3879 4.2354 LDB: ============= START OF LOAD BALANCING ============== 21562.1 LDB: ============== END OF LOAD BALANCING =============== 21562.1 LDB: =============== DONE WITH MIGRATION ================ 21562.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21562.4 LDB: Largest compute 116 load 0.037882 is 12.6% of average load 0.300264 LDB: Average compute 0.011349 is 3.8% of average load 0.300264 LDB: TIME 21562.4 LOAD: AVG 0.300264 MAX 0.322717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21562.4 LOAD: AVG 0.300264 MAX 0.322717 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21562.4 LOAD: AVG 0.300264 MAX 0.317711 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21562.4 LDB: =============== DONE WITH MIGRATION ================ 21562.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43567000 398.044 53.2476 -47.8599 53.2476 340.021 130.37 -47.8599 130.37 332.499 GPRESSURE: 43567000 302.965 105.458 4.77774 165.772 390.991 43.9877 -22.6771 185.871 442.622 PRESSAVG: 43567000 -60.0472 -42.2486 -22.0036 -42.2486 50.0643 12.0437 -22.0036 12.0437 36.2136 GPRESSAVG: 43567000 -57.2503 -39.9056 -20.9758 -40.9751 49.5789 13.364 -19.5982 11.0265 35.2188 TIMING: 43567000 CPU: 21561, 0.00891607/step Wall: 21561, 0.00891606/step, 15.9325 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43567000 1859.3490 10330.9502 6972.7764 85.7893 -67780.7067 -590.6307 0.0000 0.0000 22117.9026 -27004.5699 312.5593 -49122.4725 -26831.5158 310.5546 356.8545 378.8596 310993.8925 8.7436 9.1825 PRESSURE: 43567500 216.727 -155.133 -103.013 -155.133 595.949 -199.468 -103.013 -199.468 -144.078 GPRESSURE: 43567500 308.45 -26.11 -126.102 -288.159 446.169 -365.194 -112.672 -90.856 14.5629 PRESSAVG: 43567500 -12.5097 0.751246 5.39368 0.751246 41.079 5.64538 5.39368 5.64538 0.18449 GPRESSAVG: 43567500 -12.8251 1.23703 6.07009 -0.204266 40.5758 7.48798 6.63239 5.09127 0.546087 TIMING: 43567500 CPU: 21565.5, 0.00888887/step Wall: 21565.5, 0.00888887/step, 15.8827 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43567500 1907.4031 10374.5656 6900.5001 98.1026 -67805.7500 -670.6515 0.0000 0.0000 22058.4005 -27137.4297 311.7184 -49195.8301 -26968.0955 311.1883 222.8658 256.3941 310485.5292 9.5846 9.4323 PRESSURE: 43568000 367.893 -37.8533 -180.412 -37.8533 49.1308 -486.065 -180.412 -486.065 -219.158 GPRESSURE: 43568000 533.322 94.2281 -42.1444 -210.365 -6.01597 -513.166 -154.812 -328.903 -246.365 PRESSAVG: 43568000 -38.6605 -24.3763 -30.9776 -24.3763 12.3324 29.2433 -30.9776 29.2433 20.267 GPRESSAVG: 43568000 -38.8411 -24.8009 -31.0845 -24.49 14.2814 29.7699 -30.3803 27.8216 19.8244 TIMING: 43568000 CPU: 21569.9, 0.00891411/step Wall: 21569.9, 0.0089141/step, 15.9265 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43568000 1908.1475 10404.5402 6919.0164 87.7947 -67873.6332 -773.6175 0.0000 0.0000 22034.6310 -27293.1209 311.3825 -49327.7518 -27119.4520 310.0238 65.9553 93.6469 310798.1571 -2.0203 -1.5784 PRESSURE: 43568500 -386.553 119.376 128.549 119.376 -265.365 158.951 128.549 158.951 -797.573 GPRESSURE: 43568500 -326.009 67.8134 175.59 172.699 -419.559 107.257 -45.3519 234.861 -669.085 PRESSAVG: 43568500 -0.451385 -17.8621 44.1023 -17.8621 46.3152 18.4939 44.1023 18.4939 -8.90806 GPRESSAVG: 43568500 0.17229 -16.5447 43.4748 -17.8033 47.1919 19.9149 44.3649 18.1518 -8.50949 TIMING: 43568500 CPU: 21574.4, 0.00901728/step Wall: 21574.4, 0.00901728/step, 16.1096 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43568500 1875.6816 10253.6201 6884.2916 75.1112 -67624.0040 -732.8925 0.0000 0.0000 22043.2137 -27224.9783 311.5038 -49268.1920 -27062.9963 310.7427 -483.1638 -471.5511 312423.2411 12.3186 12.9516 LDB: ============= START OF LOAD BALANCING ============== 21576.4 LDB: ============== END OF LOAD BALANCING =============== 21576.4 LDB: =============== DONE WITH MIGRATION ================ 21576.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21576.8 LDB: Largest compute 93 load 0.037486 is 12.5% of average load 0.299665 LDB: Average compute 0.011330 is 3.8% of average load 0.299665 LDB: TIME 21576.8 LOAD: AVG 0.299665 MAX 0.320926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21576.8 LOAD: AVG 0.299665 MAX 0.320926 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21576.8 LOAD: AVG 0.299665 MAX 0.317559 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21576.8 LDB: =============== DONE WITH MIGRATION ================ 21576.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43569000 -358.283 214.647 -81.5091 214.647 55.7608 -140.962 -81.5091 -140.962 337.093 GPRESSURE: 43569000 -296.832 139.684 -15.6408 390.491 6.59943 -153.318 -283.64 -67.0671 324.428 PRESSAVG: 43569000 -6.97428 -19.8989 -11.5725 -19.8989 -4.76412 32.0735 -11.5725 32.0735 -24.5373 GPRESSAVG: 43569000 -4.57991 -21.1662 -10.2404 -20.4183 -4.7673 31.4397 -11.2288 31.8205 -26.1011 TIMING: 43569000 CPU: 21579, 0.00901735/step Wall: 21579, 0.00901735/step, 16.1085 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43569000 1885.7837 10503.6529 6863.1265 77.3114 -67642.4026 -701.1182 0.0000 0.0000 21878.8616 -27134.7846 309.1812 -49013.6463 -26965.7098 310.8272 11.5238 11.3984 311553.9219 -12.0919 -11.8161 PRESSURE: 43569500 111.18 -165.338 -62.0624 -165.338 -783.218 178.031 -62.0624 178.031 247.646 GPRESSURE: 43569500 66.0234 -40.5864 30.1005 -119.781 -693.253 241.844 133.361 168.682 289.153 PRESSAVG: 43569500 -10.2755 15.2353 -24.3127 15.2353 -27.7339 -34.8505 -24.3127 -34.8505 -17.3059 GPRESSAVG: 43569500 -7.92925 16.5231 -24.0989 13.3336 -29.1399 -34.7171 -25.6064 -34.7995 -17.2213 TIMING: 43569500 CPU: 21583.5, 0.00902084/step Wall: 21583.5, 0.00902084/step, 16.1135 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43569500 1898.7348 10296.3301 6963.8267 93.9837 -67716.0036 -651.4430 0.0000 0.0000 21989.0179 -27125.5534 310.7379 -49114.5713 -26949.5692 312.2747 -141.4641 -112.6921 311344.6817 -18.4384 -18.0968 WRITING COORDINATES TO DCD FILE AT STEP 43570000 WRITING COORDINATES TO RESTART FILE AT STEP 43570000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43570000 74.4773 235.25 -496.779 235.25 511.767 -180.417 -496.779 -180.417 -492.787 GPRESSURE: 43570000 -6.49492 257.824 -548.36 203.531 472.569 -339.571 -464.377 -230.248 -276.856 PRESSAVG: 43570000 -15.8669 -25.9544 -13.244 -25.9544 3.77503 -54.9932 -13.244 -54.9932 -1.19729 GPRESSAVG: 43570000 -17.3088 -27.4428 -14.5156 -25.2595 5.30314 -54.3777 -13.1522 -53.3399 -0.0934282 TIMING: 43570000 CPU: 21588, 0.00902791/step Wall: 21588, 0.00902791/step, 16.1248 hours remaining, 3726.070312 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: 43570000 1838.6631 10235.0980 6839.8859 75.3297 -67581.7363 -636.1047 0.0000 0.0000 22013.1699 -27215.6945 311.0792 -49228.8644 -27037.8538 310.5257 31.1525 63.0727 311311.2847 -4.4297 -4.0330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43570000 WRITING VELOCITIES TO RESTART FILE AT STEP 43570000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 21590.8 LDB: ============== END OF LOAD BALANCING =============== 21590.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21590.8 LDB: ============= START OF LOAD BALANCING ============== 21591.2 LDB: Largest compute 280 load 0.041143 is 13.6% of average load 0.301875 LDB: Average compute 0.011384 is 3.8% of average load 0.301875 LDB: TIME 21591.2 LOAD: AVG 0.301875 MAX 0.32076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21591.2 LOAD: AVG 0.301875 MAX 0.32076 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21591.2 LOAD: AVG 0.301875 MAX 0.319039 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21591.2 LDB: =============== DONE WITH MIGRATION ================ 21591.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43570500 301.353 14.6157 -64.2379 14.6157 -34.5324 154.965 -64.2379 154.965 283.075 GPRESSURE: 43570500 409.152 -2.86741 -75.354 94.0982 52.7758 111.428 -114.833 57.8854 117.349 PRESSAVG: 43570500 5.14614 27.1133 27.1907 27.1133 -3.90948 36.7774 27.1907 36.7774 13.1123 GPRESSAVG: 43570500 6.30318 29.4364 25.8818 28.2545 -4.56923 35.1644 28.0488 33.8777 14.0526 TIMING: 43570500 CPU: 21592.5, 0.00899545/step Wall: 21592.5, 0.00899545/step, 16.0656 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43570500 1859.1013 10330.9681 6854.9859 88.1147 -67866.6864 -489.0613 0.0000 0.0000 22065.2594 -27157.3185 311.8153 -49222.5779 -26975.3182 310.4899 183.2985 193.0921 310827.6814 4.7830 5.2622 PRESSURE: 43571000 -20.2094 45.4787 36.4647 45.4787 184.877 -159.078 36.4647 -159.078 -113.692 GPRESSURE: 43571000 -74.0002 87.1389 232.728 197.274 230.16 -83.3955 144.662 -229.316 -59.6946 PRESSAVG: 43571000 67.6943 26.6148 -18.3976 26.6148 -63.3675 -44.2694 -18.3976 -44.2694 27.0855 GPRESSAVG: 43571000 66.1599 26.4631 -18.2313 26.5476 -61.965 -41.9144 -17.4963 -43.0365 28.3316 TIMING: 43571000 CPU: 21596.9, 0.00893685/step Wall: 21596.9, 0.00893685/step, 15.9597 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43571000 1889.4724 10293.4431 6934.4989 73.3097 -67647.2486 -822.7009 0.0000 0.0000 22196.9237 -27082.3016 313.6759 -49279.2253 -26899.3418 311.0894 16.9917 32.1550 310567.6624 10.4708 10.8421 PRESSURE: 43571500 -259.84 325.548 -108.593 325.548 -317.665 5.39746 -108.593 5.39746 408.52 GPRESSURE: 43571500 -259.688 24.9817 -92.579 303.02 -314.047 12.0262 -366.705 40.4804 436.583 PRESSAVG: 43571500 61.6821 33.3698 -57.5896 33.3698 -34.0223 13.9386 -57.5896 13.9386 -13.8353 GPRESSAVG: 43571500 63.1456 32.583 -56.9799 30.5896 -36.0555 15.3657 -57.5655 14.1926 -13.667 TIMING: 43571500 CPU: 21601.4, 0.00898851/step Wall: 21601.4, 0.00898851/step, 16.0507 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43571500 1882.2060 10355.3832 6933.9464 89.4912 -67740.5325 -699.9815 0.0000 0.0000 22062.2370 -27117.2503 311.7726 -49179.4872 -26946.2180 310.3185 -56.3284 -45.7174 311919.9421 4.6082 4.4744 LDB: ============= START OF LOAD BALANCING ============== 21605.2 LDB: ============== END OF LOAD BALANCING =============== 21605.2 LDB: =============== DONE WITH MIGRATION ================ 21605.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21605.5 LDB: Largest compute 2510 load 0.038740 is 12.9% of average load 0.300551 LDB: Average compute 0.011325 is 3.8% of average load 0.300551 LDB: TIME 21605.5 LOAD: AVG 0.300551 MAX 0.32478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21605.5 LOAD: AVG 0.300551 MAX 0.32478 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21605.5 LOAD: AVG 0.300551 MAX 0.317546 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21605.5 LDB: =============== DONE WITH MIGRATION ================ 21605.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43572000 -147.244 -168.012 468.385 -168.012 31.4527 285.484 468.385 285.484 -198.354 GPRESSURE: 43572000 -273.342 12.9797 491.063 -192.967 -26.6353 218.404 502.355 381.093 14.7984 PRESSAVG: 43572000 7.24386 20.6925 -88.1242 20.6925 26.1364 14.903 -88.1242 14.903 -4.96242 GPRESSAVG: 43572000 6.84837 20.2462 -90.0079 22.4596 27.5622 14.8851 -88.2872 12.3457 -3.80506 TIMING: 43572000 CPU: 21605.9, 0.00895405/step Wall: 21605.9, 0.00895405/step, 15.988 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43572000 1844.8794 10415.7434 6886.3459 74.8102 -67828.1280 -615.5479 0.0000 0.0000 21969.9286 -27251.9684 310.4682 -49221.8970 -27078.7424 309.9193 -104.7150 -95.0596 312435.5825 9.4726 10.2018 PRESSURE: 43572500 17.625 -50.8601 -188.838 -50.8601 22.1535 203.967 -188.838 203.967 -65.4118 GPRESSURE: 43572500 -33.579 -0.198967 -100.671 34.6901 -60.4582 224.593 -227.149 198.387 101.581 PRESSAVG: 43572500 54.317 -8.73114 -4.98465 -8.73114 -24.7524 -24.106 -4.98465 -24.106 21.9892 GPRESSAVG: 43572500 55.349 -11.7268 -2.47227 -7.49729 -24.9316 -23.4967 -4.86239 -24.7674 21.5759 TIMING: 43572500 CPU: 21610.4, 0.00895129/step Wall: 21610.4, 0.00895129/step, 15.9818 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43572500 1878.6202 10291.2078 6924.3570 74.4323 -67773.0221 -591.6167 0.0000 0.0000 22041.2790 -27154.7424 311.4764 -49196.0215 -26982.4400 310.1161 -8.5445 2.5145 310323.6851 17.1846 17.3311 PRESSURE: 43573000 -69.3039 -98.0282 -175.279 -98.0282 11.3548 51.4822 -175.279 51.4822 42.9467 GPRESSURE: 43573000 97.8324 -61.8206 -111.118 -186.498 -45.2437 91.3333 -178.837 100.35 76.4404 PRESSAVG: 43573000 6.32551 -5.80939 49.3328 -5.80939 0.429381 -52.7437 49.3328 -52.7437 -12.4326 GPRESSAVG: 43573000 6.83542 -4.15779 50.6862 -4.67216 0.556552 -54.3525 50.0887 -54.1502 -11.9839 TIMING: 43573000 CPU: 21614.9, 0.00895495/step Wall: 21614.9, 0.00895495/step, 15.9871 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43573000 1856.4885 10345.0588 6872.1156 83.6768 -67823.9863 -564.6286 0.0000 0.0000 22009.2492 -27222.0261 311.0238 -49231.2753 -27041.5604 310.3892 -5.0008 43.0097 311401.7886 -1.8926 -1.5307 LDB: ============= START OF LOAD BALANCING ============== 21619.5 LDB: ============== END OF LOAD BALANCING =============== 21619.5 LDB: =============== DONE WITH MIGRATION ================ 21619.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21619.9 LDB: Largest compute 2510 load 0.038664 is 12.8% of average load 0.301002 LDB: Average compute 0.011367 is 3.8% of average load 0.301002 LDB: TIME 21619.9 LOAD: AVG 0.301002 MAX 0.328304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21619.9 LOAD: AVG 0.301002 MAX 0.328304 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21619.9 LOAD: AVG 0.301002 MAX 0.318946 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21619.9 LDB: =============== DONE WITH MIGRATION ================ 21619.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43573500 -96.7602 502.37 -271.098 502.37 338.462 103.144 -271.098 103.144 239.723 GPRESSURE: 43573500 -58.6206 430.488 -160.509 593.145 271.085 78.3657 -243.792 48.3493 229.932 PRESSAVG: 43573500 73.852 29.2401 35.3128 29.2401 -39.5465 7.74801 35.3128 7.74801 -14.0336 GPRESSAVG: 43573500 74.2096 29.3736 34.9054 30.0688 -40.3012 8.83679 34.2898 8.16908 -15.4401 TIMING: 43573500 CPU: 21619.3, 0.00895444/step Wall: 21619.3, 0.00895444/step, 15.9849 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43573500 1884.9799 10469.2841 6893.1356 79.3448 -67869.5159 -573.7339 0.0000 0.0000 21798.7440 -27317.7614 308.0491 -49116.5054 -27155.8416 310.2768 160.4749 147.4657 311283.2296 6.7573 6.1561 PRESSURE: 43574000 -46.108 52.939 -26.1831 52.939 684.721 -115.987 -26.1831 -115.987 -281.532 GPRESSURE: 43574000 78.8337 146.998 75.3146 270.235 647.633 -249.612 141.747 -177.427 -309.108 PRESSAVG: 43574000 12.3934 41.3639 101.637 41.3639 36.0627 30.9658 101.637 30.9658 22.5529 GPRESSAVG: 43574000 14.1267 43.071 103.28 41.0422 35.2312 29.5898 101.994 31.5158 22.682 TIMING: 43574000 CPU: 21623.8, 0.00897836/step Wall: 21623.8, 0.00897836/step, 16.0264 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43574000 1855.6228 10441.4687 6885.8383 95.0477 -67765.4433 -565.3150 0.0000 0.0000 21950.6620 -27102.1188 310.1959 -49052.7808 -26926.7478 309.5533 119.0270 139.1193 311580.7448 23.6697 24.0133 PRESSURE: 43574500 229.537 87.2196 -439.82 87.2196 360.518 -98.4116 -439.82 -98.4116 -591.412 GPRESSURE: 43574500 333.46 159.783 -346.082 -41.4818 400.964 -106.197 -367.447 -241.269 -677.317 PRESSAVG: 43574500 -48.9668 -34.1005 39.3301 -34.1005 78.6052 -24.4013 39.3301 -24.4013 -13.6124 GPRESSAVG: 43574500 -49.1927 -32.774 41.0694 -32.9507 78.7027 -23.5451 36.3647 -25.1233 -13.0264 TIMING: 43574500 CPU: 21628.3, 0.00900329/step Wall: 21628.3, 0.00900329/step, 16.0696 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43574500 1818.8068 10401.4724 6906.3698 83.1980 -67942.1905 -566.8420 0.0000 0.0000 21851.6425 -27447.5429 308.7966 -49299.1854 -27284.0215 309.5908 -0.4521 19.0356 312019.1940 5.3420 5.4945 LDB: ============= START OF LOAD BALANCING ============== 21633.8 LDB: ============== END OF LOAD BALANCING =============== 21633.8 LDB: =============== DONE WITH MIGRATION ================ 21633.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21634.2 LDB: Largest compute 137 load 0.036906 is 12.3% of average load 0.300419 LDB: Average compute 0.011320 is 3.8% of average load 0.300419 LDB: TIME 21634.2 LOAD: AVG 0.300419 MAX 0.324559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21634.2 LOAD: AVG 0.300419 MAX 0.324559 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21634.2 LOAD: AVG 0.300419 MAX 0.317031 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21634.2 LDB: =============== DONE WITH MIGRATION ================ 21634.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43575000 WRITING COORDINATES TO RESTART FILE AT STEP 43575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43575000 -295.017 -77.2232 119.41 -77.2232 -864.314 -480.077 119.41 -480.077 -568.248 GPRESSURE: 43575000 -239.629 -83.9565 96.4198 -207.109 -822.361 -579.683 48.436 -375.36 -657.812 PRESSAVG: 43575000 20.3382 -44.8996 -2.31598 -44.8996 -1.63071 10.9745 -2.31598 10.9745 -6.03702 GPRESSAVG: 43575000 20.211 -42.8045 -2.14967 -46.9102 -1.46622 11.941 -2.56017 12.6676 -6.76439 TIMING: 43575000 CPU: 21632.8, 0.00892212/step Wall: 21632.8, 0.00892212/step, 15.9235 hours remaining, 3726.070312 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: 43575000 1908.8246 10489.6205 6840.0573 79.0560 -67565.2252 -748.9904 0.0000 0.0000 21957.5877 -27039.0694 310.2938 -48996.6572 -26866.0114 309.9331 -575.8597 -573.2677 313077.3362 4.2235 3.9935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43575000 PRESSURE: 43575500 -16.6819 51.1403 314.87 51.1403 411.505 -123.356 314.87 -123.356 543.048 GPRESSURE: 43575500 142.35 117.073 326.759 -40.2577 384.157 -182.749 301.587 -223.666 549.705 PRESSAVG: 43575500 23.5505 -9.03852 36.1509 -9.03852 -14.8593 -70.9284 36.1509 -70.9284 -1.97465 GPRESSAVG: 43575500 25.0861 -6.86145 35.0047 -7.69137 -14.3489 -71.8921 35.3654 -72.1331 -2.72277 TIMING: 43575500 CPU: 21637.2, 0.00889977/step Wall: 21637.2, 0.00889977/step, 15.8824 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43575500 1901.3281 10428.1102 6879.1052 98.6511 -67835.8198 -458.4024 0.0000 0.0000 22047.0764 -26939.9510 311.5584 -48987.0275 -26774.9457 312.2905 312.6239 358.7374 311590.5044 2.2388 2.6715 PRESSURE: 43576000 -312.569 -207.154 -50.9935 -207.154 -486.995 -39.247 -50.9935 -39.247 -857.438 GPRESSURE: 43576000 -342.772 -192.059 57.5981 -135.764 -444.572 -111.403 -114.64 182.082 -761.408 PRESSAVG: 43576000 22.067 2.16053 8.75317 2.16053 11.4654 -38.0292 8.75317 -38.0292 -20.8621 GPRESSAVG: 43576000 21.7389 -0.0864234 9.38275 3.72745 10.7494 -37.3639 8.75949 -37.0257 -19.4595 TIMING: 43576000 CPU: 21641.7, 0.00888119/step Wall: 21641.7, 0.00888119/step, 15.848 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43576000 1870.7395 10423.1105 6905.3304 81.1415 -67394.9883 -863.7514 0.0000 0.0000 21923.7962 -27054.6215 309.8162 -48978.4177 -26884.4629 312.0478 -552.3339 -516.2507 310775.8664 4.2234 4.3430 PRESSURE: 43576500 534.198 -164.757 154.587 -164.757 115.289 -18.843 154.587 -18.843 -24.1753 GPRESSURE: 43576500 577.798 -215.598 161.215 -42.5468 164.346 -2.8232 138.635 61.1442 -31.752 PRESSAVG: 43576500 80.6808 33.5947 77.164 33.5947 -21.3125 -22.3892 77.164 -22.3892 -8.42823 GPRESSAVG: 43576500 79.4596 36.0606 78.4323 31.1071 -20.7698 -23.3134 75.9766 -22.6019 -7.63965 TIMING: 43576500 CPU: 21646.2, 0.00892774/step Wall: 21646.2, 0.00892774/step, 15.9298 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43576500 1869.7170 10463.7182 6873.0889 91.3156 -67764.3527 -637.7335 0.0000 0.0000 22045.7730 -27058.4735 311.5400 -49104.2465 -26888.3418 311.3316 208.4370 236.7974 310044.8773 16.9800 17.0167 LDB: ============= START OF LOAD BALANCING ============== 21648.1 LDB: ============== END OF LOAD BALANCING =============== 21648.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21648.1 LDB: ============= START OF LOAD BALANCING ============== 21648.5 LDB: Largest compute 2510 load 0.038858 is 12.9% of average load 0.301077 LDB: Average compute 0.011366 is 3.8% of average load 0.301077 LDB: TIME 21648.5 LOAD: AVG 0.301077 MAX 0.335142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21648.5 LOAD: AVG 0.301077 MAX 0.335142 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21648.5 LOAD: AVG 0.301077 MAX 0.318698 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21648.5 LDB: =============== DONE WITH MIGRATION ================ 21648.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43577000 91.5175 161.639 30.2731 161.639 -10.3006 -62.1412 30.2731 -62.1412 -1.78561 GPRESSURE: 43577000 144.382 312.683 168.38 126.506 -115.063 153.137 -26.6923 3.62684 18.4844 PRESSAVG: 43577000 62.5778 3.75168 17.3055 3.75168 -89.8767 1.49881 17.3055 1.49881 -12.9458 GPRESSAVG: 43577000 61.617 4.95317 17.0742 2.96314 -88.5775 1.61448 19.3046 1.20597 -11.5125 TIMING: 43577000 CPU: 21650.6, 0.00893024/step Wall: 21650.6, 0.00893024/step, 15.933 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43577000 1863.3537 10330.0205 6873.3261 76.0654 -67775.5310 -557.3223 0.0000 0.0000 21847.3191 -27342.7686 308.7355 -49190.0876 -27161.9299 309.9175 26.4771 15.9345 311188.2686 -13.4149 -12.8243 PRESSURE: 43577500 229.364 -168.316 116.616 -168.316 594.016 -10.6223 116.616 -10.6223 47.5461 GPRESSURE: 43577500 297.059 58.2612 38.8954 -5.25064 486.188 -85.1436 -84.7905 108.786 65.8626 PRESSAVG: 43577500 29.7275 59.0698 -58.023 59.0698 -13.2777 -23.308 -58.023 -23.308 24.3223 GPRESSAVG: 43577500 30.423 58.0875 -59.5188 60.3844 -15.8482 -22.2092 -60.1609 -24.8748 25.0938 TIMING: 43577500 CPU: 21655.1, 0.00892858/step Wall: 21655.1, 0.00892858/step, 15.9288 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43577500 1838.7576 10332.4114 6859.4299 80.3360 -67970.9780 -533.4062 0.0000 0.0000 21802.4008 -27591.0483 308.1007 -49393.4491 -27411.7176 309.3894 290.3086 283.0366 310362.8619 13.5907 13.2229 PRESSURE: 43578000 -256.91 -107.539 -297.789 -107.539 206.217 153.601 -297.789 153.601 -73.6761 GPRESSURE: 43578000 -38.69 -147.745 -264.421 -14.5319 145.885 351.216 -299.22 111.179 -111.486 PRESSAVG: 43578000 -8.108 -36.7148 -54.8098 -36.7148 12.7325 7.5243 -54.8098 7.5243 12.3865 GPRESSAVG: 43578000 -10.0425 -36.4558 -55.6477 -38.2121 15.2398 7.20168 -53.7478 5.82889 10.4183 TIMING: 43578000 CPU: 21659.5, 0.00892977/step Wall: 21659.5, 0.00892977/step, 15.9297 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43578000 1834.2633 10506.5771 6911.9496 82.5866 -67669.7072 -871.9946 0.0000 0.0000 22003.5094 -27202.8158 310.9427 -49206.3253 -27025.4804 309.9738 -41.4563 -1.4305 309813.2277 5.6703 5.2052 LDB: ============= START OF LOAD BALANCING ============== 21662.4 LDB: ============== END OF LOAD BALANCING =============== 21662.4 LDB: =============== DONE WITH MIGRATION ================ 21662.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21662.7 LDB: Largest compute 2510 load 0.040612 is 13.5% of average load 0.301003 LDB: Average compute 0.011318 is 3.8% of average load 0.301003 LDB: TIME 21662.7 LOAD: AVG 0.301003 MAX 0.327073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21662.7 LOAD: AVG 0.301003 MAX 0.327073 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21662.7 LOAD: AVG 0.301003 MAX 0.317895 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21662.7 LDB: =============== DONE WITH MIGRATION ================ 21662.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43578500 -758.015 -451.893 -469.212 -451.893 66.6838 25.6797 -469.212 25.6797 -303.751 GPRESSURE: 43578500 -597.559 -384.878 -471.274 -386.949 -93.7448 71.634 -323.682 -107.86 -289.688 PRESSAVG: 43578500 -20.4698 28.5668 -53.8982 28.5668 54.6977 -63.2853 -53.8982 -63.2853 -10.2965 GPRESSAVG: 43578500 -20.4054 29.1604 -53.2518 28.7994 54.0044 -62.7977 -53.8524 -65.576 -8.19091 TIMING: 43578500 CPU: 21664, 0.00892036/step Wall: 21664, 0.00892036/step, 15.9117 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43578500 1877.7496 10278.1667 6888.0054 88.5655 -68015.0434 -529.8520 0.0000 0.0000 22064.1019 -27348.3062 311.7990 -49412.4081 -27166.3577 309.9624 -331.6940 -326.9972 311473.7378 7.9771 8.4693 PRESSURE: 43579000 -71.2711 -389.356 154.969 -389.356 -275.111 -100.755 154.969 -100.755 -149.207 GPRESSURE: 43579000 -284.621 -284.869 172.171 -413.476 -94.7642 -5.53837 170.865 -156.921 -108.321 PRESSAVG: 43579000 -26.9808 -66.0099 -8.89318 -66.0099 -3.18427 -41.5036 -8.89318 -41.5036 3.33384 GPRESSAVG: 43579000 -27.4662 -68.284 -8.45463 -65.8736 -4.90965 -40.5708 -10.4206 -40.7772 3.4353 TIMING: 43579000 CPU: 21668.5, 0.0089039/step Wall: 21668.5, 0.0089039/step, 15.8811 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43579000 1888.6960 10469.3729 6858.6456 79.9214 -67714.9782 -587.7645 0.0000 0.0000 21969.7049 -27036.4020 310.4650 -49006.1069 -26866.0936 310.5900 -165.1964 -162.5684 312367.8431 -8.9437 -9.6469 PRESSURE: 43579500 -75.6959 -217.046 -246.329 -217.046 -70.6782 155.987 -246.329 155.987 274.354 GPRESSURE: 43579500 124.219 -4.07854 -312.97 -60.0242 -111.217 188.295 -227.456 149.912 114.241 PRESSAVG: 43579500 -50.9858 42.9276 -35.539 42.9276 26.7571 -64.146 -35.539 -64.146 -14.6148 GPRESSAVG: 43579500 -49.2189 40.9484 -34.8078 42.0693 26.5281 -65.5675 -37.5514 -63.4135 -16.1499 TIMING: 43579500 CPU: 21672.9, 0.00895545/step Wall: 21672.9, 0.00895546/step, 15.9718 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43579500 1839.8075 10409.8386 6886.5914 66.7189 -67856.9803 -562.0773 0.0000 0.0000 21971.6372 -27244.4641 310.4923 -49216.1013 -27069.5349 310.3854 42.6599 42.4142 312209.5199 -12.9478 -12.9469 LDB: ============= START OF LOAD BALANCING ============== 21676.7 LDB: ============== END OF LOAD BALANCING =============== 21676.7 LDB: =============== DONE WITH MIGRATION ================ 21676.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21677 LDB: Largest compute 2510 load 0.037114 is 12.4% of average load 0.300115 LDB: Average compute 0.011292 is 3.8% of average load 0.300115 LDB: TIME 21677 LOAD: AVG 0.300115 MAX 0.320416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21677 LOAD: AVG 0.300115 MAX 0.320416 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21677 LOAD: AVG 0.300115 MAX 0.31812 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21677 LDB: =============== DONE WITH MIGRATION ================ 21677 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43580000 WRITING COORDINATES TO RESTART FILE AT STEP 43580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43580000 1.74271 53.3741 -113.205 53.3741 -239.857 -331.714 -113.205 -331.714 -306.96 GPRESSURE: 43580000 -30.9459 51.7691 -68.1604 44.4214 -297.649 -320.228 -129.701 -234.228 -216.895 PRESSAVG: 43580000 15.8365 6.809 -40.8441 6.809 -14.9678 -32.7582 -40.8441 -32.7582 -1.34692 GPRESSAVG: 43580000 15.8778 7.24321 -41.4179 5.3512 -14.8561 -32.1115 -37.5823 -34.4367 -0.438806 TIMING: 43580000 CPU: 21677.4, 0.00893191/step Wall: 21677.4, 0.0089319/step, 15.9286 hours remaining, 3726.070312 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: 43580000 1848.0896 10446.3528 6857.5781 78.1533 -67846.3860 -512.0710 0.0000 0.0000 21817.6372 -27310.6460 308.3160 -49128.2832 -27145.6715 309.7686 -181.6913 -181.8299 313329.9245 -0.1594 0.1943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43580000 PRESSURE: 43580500 -17.7193 -70.5917 62.9567 -70.5917 39.2359 -373.536 62.9567 -373.536 -133.182 GPRESSURE: 43580500 61.5431 62.7427 56.4839 -167.347 11.1697 -267.723 -248.994 -129.454 -216.414 PRESSAVG: 43580500 24.1347 -16.4028 -52.1789 -16.4028 29.2746 -63.2728 -52.1789 -63.2728 3.12084 GPRESSAVG: 43580500 22.7415 -16.2112 -51.4441 -17.1612 28.3366 -63.0705 -54.5804 -63.8526 3.01639 TIMING: 43580500 CPU: 21681.8, 0.00881527/step Wall: 21681.8, 0.00881527/step, 15.7193 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43580500 1878.8477 10414.1570 6932.1910 81.0317 -67739.0738 -569.9608 0.0000 0.0000 21936.4791 -27066.3281 309.9955 -49002.8072 -26894.1797 310.1081 -37.2217 -47.9005 312693.6624 18.8434 18.0315 PRESSURE: 43581000 24.0626 36.1419 -213.22 36.1419 -79.3852 309.677 -213.22 309.677 117.738 GPRESSURE: 43581000 84.6194 -83.7931 -304.532 -121.907 -82.5033 258.104 -146.19 109.276 97.343 PRESSAVG: 43581000 22.5533 -48.5595 -137.464 -48.5595 -72.2325 -1.95045 -137.464 -1.95044 -17.3551 GPRESSAVG: 43581000 23.5477 -48.0525 -136.831 -48.071 -72.3284 -2.00151 -137.062 -2.85375 -17.1131 TIMING: 43581000 CPU: 21686.2, 0.00888008/step Wall: 21686.2, 0.00888008/step, 15.8337 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43581000 1885.9983 10319.4025 6900.8780 84.0851 -67737.4826 -554.6784 0.0000 0.0000 21867.7754 -27234.0218 309.0246 -49101.7972 -27061.5099 310.1164 20.8053 33.1530 312402.2553 -22.3448 -21.9646 LDB: ============= START OF LOAD BALANCING ============== 21690.9 LDB: ============== END OF LOAD BALANCING =============== 21690.9 LDB: =============== DONE WITH MIGRATION ================ 21690.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21691.2 LDB: Largest compute 100 load 0.037928 is 12.6% of average load 0.301971 LDB: Average compute 0.011338 is 3.8% of average load 0.301971 LDB: TIME 21691.2 LOAD: AVG 0.301971 MAX 0.323531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21691.2 LOAD: AVG 0.301971 MAX 0.323531 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21691.2 LOAD: AVG 0.301971 MAX 0.320087 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21691.2 LDB: =============== DONE WITH MIGRATION ================ 21691.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43581500 -440.917 -313.808 -422.135 -313.808 -408.548 -4.80154 -422.135 -4.80154 137.197 GPRESSURE: 43581500 -372.906 -159.218 -418.431 -379.833 -458.995 77.0287 -403.669 -16.8062 143.316 PRESSAVG: 43581500 29.2088 -13.3751 -48.5595 -13.3751 31.2679 58.3245 -48.5595 58.3245 3.25952 GPRESSAVG: 43581500 28.6707 -13.3736 -48.1914 -11.4333 33.2602 57.8205 -48.7938 58.3243 3.03589 TIMING: 43581500 CPU: 21690.7, 0.00892652/step Wall: 21690.7, 0.00892652/step, 15.9152 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43581500 1854.4438 10246.3758 6898.2018 90.8218 -67589.4282 -774.6446 0.0000 0.0000 21970.0744 -27304.1553 310.4702 -49274.2297 -27126.2931 310.2705 -237.4226 -229.5284 312206.2537 21.2454 21.6556 PRESSURE: 43582000 222.788 184.344 -49.0454 184.344 11.5046 -244.491 -49.0454 -244.491 -205.518 GPRESSURE: 43582000 318.704 68.0273 -118.099 240.217 -83.2058 -407.181 -208.017 -100.116 -155.986 PRESSAVG: 43582000 27.0288 -28.4686 -72.7009 -28.4686 -33.6008 -19.3754 -72.7009 -19.3754 -4.84303 GPRESSAVG: 43582000 26.2016 -29.9911 -73.8309 -30.5027 -33.9503 -19.2644 -73.5194 -19.2971 -4.71367 TIMING: 43582000 CPU: 21695.2, 0.00891767/step Wall: 21695.2, 0.00891767/step, 15.8982 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43582000 1841.6109 10316.4781 6913.2021 89.9922 -67354.1967 -937.7531 0.0000 0.0000 21845.4187 -27285.2478 308.7086 -49130.6665 -27109.0924 310.2258 9.5917 26.5042 311432.6910 -3.8050 -4.1541 PRESSURE: 43582500 343.549 46.0836 295.792 46.0836 -697.192 310.125 295.792 310.125 10.8158 GPRESSURE: 43582500 355.726 -95.9345 332.531 -64.8242 -729.711 135.997 329.795 268.601 65.4052 PRESSAVG: 43582500 3.8341 15.4085 -36.7114 15.4085 -23.5707 -2.22109 -36.7114 -2.22109 13.4041 GPRESSAVG: 43582500 6.10193 16.8202 -34.8689 13.5931 -23.0421 -1.774 -37.6434 -0.666774 13.0649 TIMING: 43582500 CPU: 21699.6, 0.00891369/step Wall: 21699.6, 0.00891369/step, 15.8899 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43582500 1913.3510 10303.1552 6862.1005 84.7939 -67760.2207 -398.4984 0.0000 0.0000 21656.2892 -27339.0294 306.0360 -48995.3185 -27159.1723 309.5197 -114.2759 -102.8598 312140.7198 -2.1108 -1.2918 LDB: ============= START OF LOAD BALANCING ============== 21705.1 LDB: ============== END OF LOAD BALANCING =============== 21705.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21705.1 LDB: ============= START OF LOAD BALANCING ============== 21705.5 LDB: Largest compute 280 load 0.038716 is 12.9% of average load 0.301199 LDB: Average compute 0.011365 is 3.8% of average load 0.301199 LDB: TIME 21705.5 LOAD: AVG 0.301199 MAX 0.331177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21705.5 LOAD: AVG 0.301199 MAX 0.331177 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21705.5 LOAD: AVG 0.301199 MAX 0.318848 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21705.5 LDB: =============== DONE WITH MIGRATION ================ 21705.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43583000 -52.8336 -115.335 694.133 -115.335 -468.31 6.98679 694.133 6.98679 842.494 GPRESSURE: 43583000 39.6321 -67.1752 590.404 38.9382 -447.549 82.9268 468.707 26.488 808.054 PRESSAVG: 43583000 -1.11074 0.809747 -35.4542 0.809747 69.5744 -22.1174 -35.4542 -22.1174 14.9478 GPRESSAVG: 43583000 -1.1008 0.636937 -35.7234 0.598285 67.9235 -20.9899 -36.7716 -22.4514 15.8532 TIMING: 43583000 CPU: 21704.1, 0.00896859/step Wall: 21704.1, 0.00896859/step, 15.9865 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43583000 1851.5640 10307.3278 6869.0745 93.7816 -67770.3142 -578.6803 0.0000 0.0000 21976.4695 -27250.7772 310.5606 -49227.2467 -27082.5737 309.4833 107.1166 133.3789 310467.3156 27.8038 27.5586 PRESSURE: 43583500 -440.139 -264.687 -126.327 -264.687 -688.71 8.54405 -126.327 8.54405 -251.402 GPRESSURE: 43583500 -228.567 -220.76 -159.254 -191.547 -676.722 164.667 -9.85705 106.879 -416.254 PRESSAVG: 43583500 19.6737 -17.3292 -52.5769 -17.3292 -27.6334 -22.3937 -52.5769 -22.3937 -12.2035 GPRESSAVG: 43583500 18.899 -15.8684 -53.0708 -18.2478 -27.9924 -23.5693 -52.0358 -22.9139 -12.5393 TIMING: 43583500 CPU: 21708.6, 0.0089382/step Wall: 21708.6, 0.0089382/step, 15.9311 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43583500 1927.0222 10369.5261 6892.1334 92.0360 -68018.5057 -539.1313 0.0000 0.0000 21834.9007 -27442.0186 308.5600 -49276.9193 -27275.9248 309.9829 -460.0840 -440.5145 311381.6895 -6.7211 -7.2109 PRESSURE: 43584000 799.487 -185.339 -683.484 -185.339 -32.8953 264.88 -683.484 264.88 -787.439 GPRESSURE: 43584000 586.974 -20.6599 -705.281 -57.0372 -79.8671 353.811 -526.096 152.787 -586.597 PRESSAVG: 43584000 -10.5426 -29.7064 -34.4529 -29.7064 -47.2079 -2.05897 -34.4529 -2.05897 -7.33985 GPRESSAVG: 43584000 -9.85594 -30.1585 -34.673 -29.5759 -45.8933 -1.04945 -35.6123 -3.5817 -6.34613 TIMING: 43584000 CPU: 21713, 0.00890094/step Wall: 21713, 0.00890094/step, 15.8635 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43584000 1879.2979 10368.0422 6890.5752 76.4707 -68068.4426 -401.1693 0.0000 0.0000 21769.4431 -27485.7828 307.6350 -49255.2259 -27313.0858 309.7107 -6.9492 -26.4967 310977.4996 -21.6968 -20.6984 PRESSURE: 43584500 -223.045 -287.118 -18.6206 -287.118 -194.223 -59.5638 -18.6206 -59.5638 446.248 GPRESSURE: 43584500 -257.996 -105.984 -29.0959 -464.117 -157.262 93.7889 -127.233 -80.3422 480.815 PRESSAVG: 43584500 -21.2198 -5.83511 -43.6752 -5.83511 31.6535 -61.1446 -43.6752 -61.1446 1.50231 GPRESSAVG: 43584500 -21.1663 -4.34042 -43.1352 -4.33978 32.6206 -61.0794 -45.8195 -64.0214 0.136501 TIMING: 43584500 CPU: 21717.5, 0.00893695/step Wall: 21717.5, 0.00893695/step, 15.9264 hours remaining, 3726.070312 MB of memory in use. ENERGY: 43584500 1897.2805 10235.6158 6844.9644 89.3030 -67955.4571 -477.4099 0.0000 0.0000 21984.4646 -27381.2386 310.6736 -49365.7032 -27204.9690 309.6107 9.6599 21.8524 310333.6634 3.9787 3.8636 LDB: ============= START OF LOAD BALANCING ============== 21719.4 LDB: ============== END OF LOAD BALANCING =============== 21719.4 LDB: =============== DONE WITH MIGRATION ================ 21719.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21719.8 LDB: Largest compute 121 load 0.036560 is 12.1% of average load 0.300964 LDB: Average compute 0.011345 is 3.8% of average load 0.300964 LDB: TIME 21719.8 LOAD: AVG 0.300964 MAX 0.32621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.07 MB LDB: TIME 21719.8 LOAD: AVG 0.300964 MAX 0.32621 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: TIME 21719.8 LOAD: AVG 0.300964 MAX 0.318494 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.07 MB LDB: ============== END OF LOAD BALANCING =============== 21719.8 LDB: =============== DONE WITH MIGRATION ================ 21719.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43585000 WRITING COORDINATES TO RESTART FILE AT STEP 43585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43585000 -194.324 -381.272 -170.066 -381.272 153.765 -93.4683 -170.066 -93.4683 134.585 GPRESSURE: 43585000 -122.784 -523.735 -220.221 -384.735 125.011 17.506 -184.061 -101.363 110.508 PRESSAVG: 43585000 -18.2934 16.6954 -58.0742 16.6954 47.7891 -22.1671 -58.0742 -22.1671 14.2324 GPRESSAVG: 43585000 -20.3999 16.5816 -57.5852 15.8579 46.4398 -21.5109 -59.4213 -21.1741 14.4577 TIMING: 43585000 CPU: 21722, 0.00898173/step Wall: 21722, 0.00898173/step, 16.0049 hours remaining, 3726.210938 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: 43585000 1871.1731 10279.7487 6852.6260 89.2749 -68195.9796 -484.0457 0.0000 0.0000 21963.4885 -27623.7141 310.3771 -49587.2026 -27456.3299 308.9682 31.3417 37.5783 310172.6774 14.5760 13.4992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43585000 PRESSURE: 43585500 -47.955 -73.9323 -318.842 -73.9323 22.1413 -54.3971 -318.842 -54.3971 -653.631 GPRESSURE: 43585500 121.155 132.864 -166.654 59.408 -79.6447 -39.7404 -466.578 43.5323 -685.141 PRESSAVG: 43585500 24.7387 11.2376 11.5155 11.2376 -4.72544 -63.7783 11.5155 -63.7783 27.6278 GPRESSAVG: 43585500 24.412 13.1877 10.3643 11.5127 -5.90308 -62.4449 13.0921 -66.3213 26.6058 TIMING: 43585500 CPU: 21726.5, 0.0089427/step Wall: 21726.5, 0.0089427/step, 15.9341 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43585500 1864.5317 10337.4380 6852.4746 94.5827 -68104.7840 -346.2685 0.0000 0.0000 22028.7273 -27273.2982 311.2991 -49302.0255 -27084.8835 309.5523 -226.4815 -214.5437 310792.3012 15.8803 15.0382 PRESSURE: 43586000 -663.741 -92.8043 -81.2248 -92.8043 -280.771 210.462 -81.2248 210.462 -100.79 GPRESSURE: 43586000 -548.394 -209.945 -121.353 -125.493 -312.727 310.74 -81.7648 356.922 -182.052 PRESSAVG: 43586000 67.5917 -21.8043 32.3833 -21.8043 -22.418 37.6445 32.3833 37.6445 4.82066 GPRESSAVG: 43586000 66.1947 -24.554 33.0303 -21.8177 -23.1554 38.0167 31.9248 40.6166 4.15481 TIMING: 43586000 CPU: 21730.9, 0.00895822/step Wall: 21730.9, 0.00895822/step, 15.9606 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43586000 1842.7012 10430.8654 6832.8132 91.6162 -67545.4900 -752.7169 0.0000 0.0000 22011.6103 -27088.6005 311.0572 -49100.2108 -26918.7671 310.7054 -348.4342 -347.7242 312012.7706 16.6648 15.7314 LDB: ============= START OF LOAD BALANCING ============== 21733.8 LDB: ============== END OF LOAD BALANCING =============== 21733.8 LDB: =============== DONE WITH MIGRATION ================ 21733.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21734.2 LDB: Largest compute 2599 load 0.037612 is 12.5% of average load 0.300106 LDB: Average compute 0.011327 is 3.8% of average load 0.300106 LDB: TIME 21734.2 LOAD: AVG 0.300106 MAX 0.332175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21734.2 LOAD: AVG 0.300106 MAX 0.332175 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21734.2 LOAD: AVG 0.300106 MAX 0.317656 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21734.2 LDB: =============== DONE WITH MIGRATION ================ 21734.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43586500 -376.466 88.7184 -127.673 88.7184 45.4191 -25.0465 -127.673 -25.0465 -107.76 GPRESSURE: 43586500 -344.53 68.8247 -265.68 137.824 123.903 -114.959 -236.714 -37.3151 -179.975 PRESSAVG: 43586500 17.8871 -42.14 32.9351 -42.14 -54.6843 28.889 32.9351 28.889 15.8115 GPRESSAVG: 43586500 15.7104 -38.3796 32.5645 -44.8195 -55.2824 30.231 33.0231 29.6752 17.6643 TIMING: 43586500 CPU: 21735.4, 0.00900018/step Wall: 21735.4, 0.00900018/step, 16.0341 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43586500 1880.6955 10284.7983 6785.6310 78.0204 -67718.3137 -564.5003 0.0000 0.0000 22130.9470 -27122.7217 312.7436 -49253.6687 -26941.0518 310.5957 -146.2688 -133.5339 311455.2477 -6.9952 -7.3026 PRESSURE: 43587000 -291.934 -478.599 219.227 -478.599 -439.374 -185.071 219.227 -185.071 532.872 GPRESSURE: 43587000 -252.384 -283.464 183.991 -282.053 -268.93 -35.9666 496.517 -180.454 374.103 PRESSAVG: 43587000 -25.506 -78.8255 -1.9017 -78.8255 29.7751 -30.1215 -1.9017 -30.1215 26.1834 GPRESSAVG: 43587000 -25.2297 -77.9642 -0.916061 -77.1519 27.3099 -30.4627 -1.98009 -31.5608 27.2272 TIMING: 43587000 CPU: 21739.9, 0.00885066/step Wall: 21739.9, 0.00885066/step, 15.7665 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43587000 1858.0687 10280.9503 6837.6552 90.7028 -67620.0750 -672.1567 0.0000 0.0000 21831.2001 -27393.6547 308.5077 -49224.8548 -27233.3253 309.2528 -66.1454 -49.0702 312107.8514 10.1509 9.7691 PRESSURE: 43587500 493.627 11.2264 -108.653 11.2264 303.469 -32.1312 -108.653 -32.1312 -1046.41 GPRESSURE: 43587500 476.459 -48.1005 22.5575 50.5344 377.906 12.1393 -89.737 60.5454 -1011.84 PRESSAVG: 43587500 90.355 -29.1217 -18.9781 -29.1217 -75.169 20.9687 -18.9781 20.9687 20.1435 GPRESSAVG: 43587500 89.7761 -28.5997 -20.6653 -30.8683 -76.8292 21.0712 -18.345 21.4495 20.5292 TIMING: 43587500 CPU: 21744.3, 0.00886569/step Wall: 21744.3, 0.00886569/step, 15.792 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43587500 1839.1874 10329.6758 6920.6917 87.2066 -67876.3137 -702.8491 0.0000 0.0000 22066.0504 -27336.3508 311.8265 -49402.4012 -27156.9185 309.9939 -83.1046 -52.4902 310758.1297 11.7765 11.1587 LDB: ============= START OF LOAD BALANCING ============== 21748 LDB: ============== END OF LOAD BALANCING =============== 21748 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21748 LDB: ============= START OF LOAD BALANCING ============== 21748.4 LDB: Largest compute 137 load 0.039599 is 13.2% of average load 0.300585 LDB: Average compute 0.011301 is 3.8% of average load 0.300585 LDB: TIME 21748.4 LOAD: AVG 0.300585 MAX 0.333909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21748.4 LOAD: AVG 0.300585 MAX 0.333909 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21748.4 LOAD: AVG 0.300585 MAX 0.318435 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21748.4 LDB: =============== DONE WITH MIGRATION ================ 21748.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43588000 -403.225 -56.0699 -73.7664 -56.0699 -690.798 -114.634 -73.7664 -114.634 -102.679 GPRESSURE: 43588000 -429.325 -86.3591 -279.461 -262.552 -659.452 -47.1902 -54.0095 -118.246 -45.6791 PRESSAVG: 43588000 50.8556 -65.9725 -33.9808 -65.9725 -137.456 -44.0671 -33.9808 -44.0671 -10.1325 GPRESSAVG: 43588000 51.357 -66.8061 -33.7294 -67.0055 -137.293 -44.254 -35.1073 -44.2387 -9.94547 TIMING: 43588000 CPU: 21748.8, 0.00892768/step Wall: 21748.8, 0.00892769/step, 15.9012 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43588000 1912.0391 10383.3859 6882.2141 79.5513 -67588.9341 -639.2062 0.0000 0.0000 22095.6807 -26875.2692 312.2452 -48970.9499 -26709.3925 310.3810 -398.9008 -378.1520 313129.2730 -32.2442 -31.9605 PRESSURE: 43588500 -287.963 -39.3985 144.709 -39.3985 -946.775 -187.093 144.709 -187.093 -132.909 GPRESSURE: 43588500 -178.188 -30.2308 94.1662 47.4607 -886.122 -256.158 383.811 -181.317 -225.055 PRESSAVG: 43588500 52.2761 42.4055 41.4937 42.4055 -65.386 -1.82178 41.4937 -1.82178 -2.57703 GPRESSAVG: 43588500 50.1162 43.2286 39.7707 42.2481 -64.8372 -1.95905 43.3402 -0.991212 -2.49459 TIMING: 43588500 CPU: 21753.2, 0.00884378/step Wall: 21753.2, 0.00884378/step, 15.7505 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43588500 1881.7507 10312.1989 6894.1359 88.6246 -67608.7508 -735.7662 0.0000 0.0000 22106.6092 -27061.1977 312.3997 -49167.8068 -26893.2535 312.2237 -455.8825 -429.7882 311824.8197 -5.2290 -5.7385 PRESSURE: 43589000 7.97354 -19.5544 40.5209 -19.5544 555.66 25.147 40.5209 25.147 -712.889 GPRESSURE: 43589000 -23.0768 294.798 14.574 174.597 472.904 -32.1883 162.695 7.81122 -571.691 PRESSAVG: 43589000 23.4013 -36.007 26.4565 -36.007 -8.46147 0.842746 26.4565 0.842746 29.9443 GPRESSAVG: 43589000 25.8513 -37.8489 27.2134 -36.2885 -8.72764 0.954843 24.7021 1.58288 30.8744 TIMING: 43589000 CPU: 21757.6, 0.00892712/step Wall: 21757.6, 0.00892712/step, 15.8977 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43589000 1889.0887 10252.5278 6917.8258 71.5782 -67683.8075 -639.7976 0.0000 0.0000 21921.2557 -27271.3290 309.7803 -49192.5847 -27098.8840 309.4019 -49.7519 -40.6211 311996.9064 14.9614 15.9993 LDB: ============= START OF LOAD BALANCING ============== 21762.2 LDB: ============== END OF LOAD BALANCING =============== 21762.2 LDB: =============== DONE WITH MIGRATION ================ 21762.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21762.6 LDB: Largest compute 100 load 0.037991 is 12.6% of average load 0.301126 LDB: Average compute 0.011323 is 3.8% of average load 0.301126 LDB: TIME 21762.6 LOAD: AVG 0.301126 MAX 0.32882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21762.6 LOAD: AVG 0.301126 MAX 0.32882 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21762.6 LOAD: AVG 0.301126 MAX 0.318999 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21762.6 LDB: =============== DONE WITH MIGRATION ================ 21762.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43589500 468.434 156.22 -186.514 156.22 -11.2498 43.8569 -186.514 43.8569 -160.02 GPRESSURE: 43589500 448.699 336.118 -64.1333 202.948 139.813 61.2295 23.3955 97.8058 -235.122 PRESSAVG: 43589500 -13.7673 6.16597 -16.0322 6.16597 9.2061 -21.8253 -16.0322 -21.8253 21.009 GPRESSAVG: 43589500 -12.9096 8.18082 -15.431 6.33676 8.09134 -20.847 -15.1506 -21.0859 19.7435 TIMING: 43589500 CPU: 21762.1, 0.00886146/step Wall: 21762.1, 0.00886146/step, 15.7796 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43589500 1849.8338 10282.4735 6892.3275 80.1499 -67746.4309 -535.8788 0.0000 0.0000 21987.6634 -27189.8616 310.7188 -49177.5250 -27022.0547 310.2006 99.0548 117.7965 312098.0225 5.4826 4.9751 WRITING COORDINATES TO DCD FILE AT STEP 43590000 WRITING COORDINATES TO RESTART FILE AT STEP 43590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43590000 -78.3722 -6.65136 -290.442 -6.65136 -167.213 51.4845 -290.442 51.4845 281.835 GPRESSURE: 43590000 140.927 63.6207 -317.244 240.704 -234.579 -141.282 -310.299 85.385 239.726 PRESSAVG: 43590000 -19.4345 18.7036 -17.4985 18.7036 40.4118 -3.8181 -17.4985 -3.8181 -11.9202 GPRESSAVG: 43590000 -17.5334 17.2901 -18.8253 19.0698 41.5589 -4.01541 -18.4993 -3.94736 -12.2657 TIMING: 43590000 CPU: 21766.5, 0.00883855/step Wall: 21766.5, 0.00883855/step, 15.7375 hours remaining, 3726.210938 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: 43590000 1810.0222 10237.6100 6929.1904 70.0956 -67867.8313 -531.5912 0.0000 0.0000 21901.2936 -27451.2107 309.4982 -49352.5043 -27271.7097 309.9551 12.0831 48.6914 312224.1433 3.0190 3.9199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43590000 PRESSURE: 43590500 37.0975 124.032 -142.534 124.032 -461.223 -22.8544 -142.534 -22.8544 637.07 GPRESSURE: 43590500 -65.5084 111.31 -162.975 128.828 -324.597 -13.1001 -226.311 -124.767 626.585 PRESSAVG: 43590500 43.3 31.0035 -39.5646 31.0035 -8.49009 -34.2379 -39.5646 -34.2379 -9.64069 GPRESSAVG: 43590500 43.2327 30.2989 -39.8194 32.0552 -10.2265 -34.023 -39.7831 -32.441 -8.82938 TIMING: 43590500 CPU: 21771, 0.00890156/step Wall: 21771, 0.00890156/step, 15.8485 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43590500 1819.6276 10193.2026 6911.6046 83.6219 -67815.8021 -609.4038 0.0000 0.0000 21745.4428 -27671.7063 307.2958 -49417.1492 -27498.5610 309.0795 70.9814 78.8265 311120.7126 8.3898 8.0590 LDB: ============= START OF LOAD BALANCING ============== 21776.5 LDB: ============== END OF LOAD BALANCING =============== 21776.5 LDB: =============== DONE WITH MIGRATION ================ 21776.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21776.8 LDB: Largest compute 2598 load 0.040314 is 13.5% of average load 0.299065 LDB: Average compute 0.011305 is 3.8% of average load 0.299065 LDB: TIME 21776.8 LOAD: AVG 0.299065 MAX 0.324975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21776.8 LOAD: AVG 0.299065 MAX 0.324975 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21776.8 LOAD: AVG 0.299065 MAX 0.316612 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21776.8 LDB: =============== DONE WITH MIGRATION ================ 21776.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43591000 -131.112 -311.416 -536.461 -311.416 -30.211 199.78 -536.461 199.78 -110.894 GPRESSURE: 43591000 4.60406 -194.418 -501.282 -36.3281 -18.5248 158.88 -425.968 79.8234 -300.155 PRESSAVG: 43591000 -38.3157 68.9467 18.8237 68.9467 48.0092 -44.6588 18.8237 -44.6588 21.3961 GPRESSAVG: 43591000 -39.7877 71.9531 19.3021 69.4854 48.7718 -45.2648 20.6589 -44.7464 19.9218 TIMING: 43591000 CPU: 21775.4, 0.00891737/step Wall: 21775.4, 0.00891737/step, 15.8754 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43591000 1881.1658 10288.2788 6846.8165 82.4385 -68001.2987 -340.9765 0.0000 0.0000 22021.8507 -27221.7249 311.2019 -49243.5756 -27039.5729 308.6893 -90.7389 -104.6919 311582.5719 10.3632 9.6353 PRESSURE: 43591500 -199.513 -332.967 111.412 -332.967 -270.385 124.704 111.412 124.704 -96.2757 GPRESSURE: 43591500 -130.814 -447.306 -45.7795 -113.205 -105.942 48.0533 2.33307 175.154 -246.956 PRESSAVG: 43591500 -38.3603 15.0261 -33.2104 15.0261 -31.6711 -35.3767 -33.2104 -35.3767 2.63208 GPRESSAVG: 43591500 -36.8205 12.8188 -32.2048 14.6818 -33.9433 -36.2016 -36.1984 -33.5864 3.12296 TIMING: 43591500 CPU: 21779.9, 0.00888805/step Wall: 21779.9, 0.00888805/step, 15.822 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43591500 1885.1022 10364.8512 6903.4101 81.4502 -67917.3347 -544.7195 0.0000 0.0000 22085.6864 -27141.5542 312.1040 -49227.2406 -26962.5286 310.5514 -188.7248 -161.2375 311471.0034 -22.4664 -22.5469 PRESSURE: 43592000 -78.8589 -23.1998 -132.828 -23.1998 181.752 297.149 -132.828 297.149 -328.673 GPRESSURE: 43592000 -104.543 96.7676 -185.653 33.8591 154.577 421.83 -274.035 156.158 -259.794 PRESSAVG: 43592000 31.0197 18.5166 46.2708 18.5166 -9.49419 -38.8521 46.2708 -38.8521 -19.3086 GPRESSAVG: 43592000 29.542 19.2008 46.6785 18.2529 -6.99532 -37.7085 45.9662 -41.1116 -19.7982 TIMING: 43592000 CPU: 21784.3, 0.00888718/step Wall: 21784.3, 0.00888718/step, 15.8192 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43592000 1932.7982 10357.4231 6895.8455 81.5208 -67910.6671 -534.2806 0.0000 0.0000 21916.1758 -27261.1843 309.7085 -49177.3601 -27093.7357 310.1582 -75.2598 -69.9200 311975.8942 0.7390 0.9162 PRESSURE: 43592500 -4.41406 31.8076 54.5552 31.8076 -455.85 64.6605 54.5552 64.6605 -294.237 GPRESSURE: 43592500 213.86 111.685 57.288 54.1454 -577.636 193.462 102.176 -16.821 -328.16 PRESSAVG: 43592500 66.1012 -22.6358 3.05212 -22.6358 -50.0391 -72.4952 3.05212 -72.4952 -17.2966 GPRESSAVG: 43592500 65.7399 -21.3514 6.16507 -21.2299 -50.3209 -73.4075 1.92433 -69.5652 -16.7643 TIMING: 43592500 CPU: 21788.7, 0.00886572/step Wall: 21788.7, 0.00886572/step, 15.7797 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43592500 1868.9247 10432.0868 6902.3344 94.5951 -67781.4863 -846.7872 0.0000 0.0000 22144.1986 -27186.1339 312.9309 -49330.3325 -27000.6644 310.5421 -251.5003 -230.6451 311969.0289 -0.4115 -0.4484 LDB: ============= START OF LOAD BALANCING ============== 21790.7 LDB: ============== END OF LOAD BALANCING =============== 21790.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21790.7 LDB: ============= START OF LOAD BALANCING ============== 21791 LDB: Largest compute 90 load 0.038273 is 12.8% of average load 0.300075 LDB: Average compute 0.011320 is 3.8% of average load 0.300075 LDB: TIME 21791 LOAD: AVG 0.300075 MAX 0.331634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21791 LOAD: AVG 0.300075 MAX 0.331634 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21791 LOAD: AVG 0.300075 MAX 0.318002 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21791 LDB: =============== DONE WITH MIGRATION ================ 21791 Info: useSync: 1 useProxySync: 0 PRESSURE: 43593000 -385.64 -19.0195 259.143 -19.0195 417.345 -84.3446 259.143 -84.3446 -122.69 GPRESSURE: 43593000 -316.192 128.861 297.122 -162.002 403.185 27.9946 192.658 100.184 -140.752 PRESSAVG: 43593000 -38.9874 -12.1017 -13.0061 -12.1017 -56.756 -57.7471 -13.0061 -57.7471 23.48 GPRESSAVG: 43593000 -38.4881 -12.9064 -12.9248 -13.9256 -56.2618 -59.5944 -13.1687 -56.2019 22.8647 TIMING: 43593000 CPU: 21793.2, 0.00897164/step Wall: 21793.2, 0.00897164/step, 15.967 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43593000 1856.2676 10435.9007 6939.5367 84.7768 -67589.3391 -721.1718 0.0000 0.0000 22121.9005 -26872.1286 312.6157 -48994.0291 -26697.3622 311.1831 -30.3281 -17.9197 312293.9930 -24.0878 -23.9617 PRESSURE: 43593500 -576.99 69.7987 -564.264 69.7987 -316.703 168.961 -564.264 168.961 -169.539 GPRESSURE: 43593500 -649.609 213.528 -439.683 16.5982 -260.715 325.926 -423.096 207.362 -208.956 PRESSAVG: 43593500 -7.80681 11.5632 -60.3194 11.5632 3.55631 -25.4294 -60.3194 -25.4294 -4.19185 GPRESSAVG: 43593500 -8.12602 12.0292 -60.4886 11.5906 0.648875 -22.6057 -59.5173 -28.7764 -3.75265 TIMING: 43593500 CPU: 21797.7, 0.00888979/step Wall: 21797.7, 0.00888979/step, 15.8201 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43593500 1884.7805 10481.2522 6890.8201 94.7235 -67184.3171 -924.5293 0.0000 0.0000 22122.3679 -26634.9021 312.6224 -48757.2700 -26464.5184 313.2546 -354.4107 -373.0933 312887.6889 -2.8141 -3.7433 PRESSURE: 43594000 -545.385 3.62381 -100.307 3.62381 45.116 -164.207 -100.307 -164.207 21.3293 GPRESSURE: 43594000 -601.523 -18.1863 -67.6351 27.3177 115.192 -197.675 -179.959 -211.75 33.1446 PRESSAVG: 43594000 46.8376 26.4581 -2.5847 26.4581 -11.2224 2.30172 -2.5847 2.30172 -16.684 GPRESSAVG: 43594000 46.2563 25.908 -2.41615 25.32 -10.2372 1.79869 -1.00636 2.55636 -16.3154 TIMING: 43594000 CPU: 21802.1, 0.00894347/step Wall: 21802.1, 0.00894347/step, 15.9144 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43594000 1833.2250 10407.0093 6933.7108 77.7898 -67349.3089 -765.9876 0.0000 0.0000 22036.4719 -26827.0897 311.4085 -48863.5616 -26654.8059 311.9333 -159.6466 -151.0624 312080.5607 6.3104 6.5679 LDB: ============= START OF LOAD BALANCING ============== 21805 LDB: ============== END OF LOAD BALANCING =============== 21805 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21805 LDB: ============= START OF LOAD BALANCING ============== 21805.3 LDB: Largest compute 2599 load 0.037134 is 12.4% of average load 0.300496 LDB: Average compute 0.011330 is 3.8% of average load 0.300496 LDB: TIME 21805.3 LOAD: AVG 0.300496 MAX 0.329001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21805.3 LOAD: AVG 0.300496 MAX 0.329001 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21805.3 LOAD: AVG 0.300496 MAX 0.31824 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21805.3 LDB: =============== DONE WITH MIGRATION ================ 21805.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43594500 -347.052 103.05 -17.417 103.05 -650.456 112.525 -17.417 112.525 -217.758 GPRESSURE: 43594500 -432.441 176.134 -152.135 141.488 -661.882 86.6601 185.659 13.0181 -58.6315 PRESSAVG: 43594500 91.3055 46.0199 12.4011 46.0199 -71.2511 23.7363 12.4011 23.7363 36.0335 GPRESSAVG: 43594500 92.4463 45.577 13.5997 44.56 -73.4272 22.141 11.3904 24.2973 37.1111 TIMING: 43594500 CPU: 21806.6, 0.00891533/step Wall: 21806.6, 0.00891533/step, 15.8631 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43594500 1883.8755 10437.8430 6928.9652 87.3199 -67663.3017 -742.8629 0.0000 0.0000 22126.3889 -26941.7721 312.6792 -49068.1610 -26772.2089 311.9591 -405.0886 -384.3180 310342.7872 18.6960 18.7101 WRITING COORDINATES TO DCD FILE AT STEP 43595000 WRITING COORDINATES TO RESTART FILE AT STEP 43595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43595000 55.9716 112.726 -37.7664 112.726 -446.512 237.647 -37.7664 237.647 -188.896 GPRESSURE: 43595000 -46.4663 135.959 -5.59453 13.9855 -304.709 272.543 -197.066 -34.0531 -193.553 PRESSAVG: 43595000 87.8264 24.8429 60.8661 24.8429 -66.2293 39.7943 60.8661 39.7943 7.98399 GPRESSAVG: 43595000 84.0089 24.4023 60.479 23.5864 -65.2051 40.9463 59.5114 39.4023 8.72956 TIMING: 43595000 CPU: 21811.1, 0.00895025/step Wall: 21811.1, 0.00895025/step, 15.924 hours remaining, 3726.210938 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: 43595000 1865.6235 10396.2956 6958.5531 90.0176 -67773.3252 -660.4791 0.0000 0.0000 22027.9967 -27095.3179 311.2887 -49123.3145 -26930.1800 311.9884 -193.1453 -181.5762 310922.3568 9.8604 9.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43595000 PRESSURE: 43595500 51.0731 260.57 72.0105 260.57 21.9987 127.228 72.0105 127.228 263.697 GPRESSURE: 43595500 -41.2267 176.649 106.094 256.711 154.442 -39.0463 -123.561 191.989 258.058 PRESSAVG: 43595500 124.677 -6.4224 17.7712 -6.4224 -165.471 44.8619 17.7712 44.8619 6.07187 GPRESSAVG: 43595500 126.81 -5.51622 18.1439 -7.40385 -164.499 45.4167 17.5043 44.6801 3.5693 TIMING: 43595500 CPU: 21815.6, 0.00898954/step Wall: 21815.6, 0.00898954/step, 15.9926 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43595500 1903.7427 10418.3610 6918.9280 79.7638 -67856.3356 -594.5280 0.0000 0.0000 21920.1883 -27209.8798 309.7652 -49130.0681 -27039.9947 311.1578 112.2564 123.7576 312001.8913 -11.5742 -11.3733 LDB: ============= START OF LOAD BALANCING ============== 21819.3 LDB: ============== END OF LOAD BALANCING =============== 21819.3 LDB: =============== DONE WITH MIGRATION ================ 21819.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21819.6 LDB: Largest compute 100 load 0.038905 is 12.9% of average load 0.301560 LDB: Average compute 0.011332 is 3.8% of average load 0.301560 LDB: TIME 21819.6 LOAD: AVG 0.30156 MAX 0.324476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21819.6 LOAD: AVG 0.30156 MAX 0.324476 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21819.7 LOAD: AVG 0.30156 MAX 0.319568 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21819.7 LDB: =============== DONE WITH MIGRATION ================ 21819.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43596000 229.423 -108.553 291.879 -108.553 -787.723 159.372 291.879 159.372 -644.442 GPRESSURE: 43596000 220.306 -27.5204 30.683 49.2163 -840.464 138.16 320.357 94.3729 -496.802 PRESSAVG: 43596000 62.43 17.0957 36.7145 17.0957 -92.3028 -1.26179 36.7145 -1.26179 -39.4793 GPRESSAVG: 43596000 65.0974 18.9648 36.3889 18.0806 -91.9939 -1.3294 37.9153 -1.63259 -39.5893 TIMING: 43596000 CPU: 21820, 0.00895515/step Wall: 21820, 0.00895515/step, 15.9302 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43596000 1906.5040 10235.9917 6927.1801 77.5221 -67757.4829 -622.0244 0.0000 0.0000 21806.8938 -27425.4157 308.1642 -49232.3095 -27254.6843 309.0963 -400.9141 -372.3199 312055.8918 -23.1174 -22.1619 PRESSURE: 43596500 -16.6809 325.49 40.7953 325.49 39.9764 -273.926 40.7953 -273.926 -442.461 GPRESSURE: 43596500 -88.5072 394.655 -13.8813 157.755 122.174 -197.49 1.91088 -76.5647 -367.631 PRESSAVG: 43596500 116.188 26.1132 21.1879 26.1132 -82.4001 -15.336 21.1879 -15.336 -1.39187 GPRESSAVG: 43596500 114.874 25.015 22.5457 26.1682 -82.6854 -14.0655 24.0214 -15.7369 -0.963996 TIMING: 43596500 CPU: 21824.5, 0.00893543/step Wall: 21824.5, 0.00893542/step, 15.8939 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43596500 1869.8010 10237.3258 6891.2697 87.7046 -67889.7297 -524.0114 0.0000 0.0000 21931.3601 -27396.2800 309.9231 -49327.6400 -27222.2432 309.6556 -139.7217 -111.3216 310847.7378 10.7985 10.4082 PRESSURE: 43597000 416.148 105.241 -571.892 105.241 241.132 174.154 -571.892 174.154 185.537 GPRESSURE: 43597000 435.92 203.398 -710.008 79.1082 124.391 228.67 -481.068 319.865 381.458 PRESSAVG: 43597000 11.0685 47.399 54.6716 47.399 -2.40919 76.7271 54.6716 76.7271 -25.6406 GPRESSAVG: 43597000 10.9644 44.7801 55.4144 45.6008 -4.13661 77.264 54.5924 76.9945 -24.7484 TIMING: 43597000 CPU: 21829, 0.00894622/step Wall: 21829, 0.00894622/step, 15.9119 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43597000 1894.9155 10308.9299 6850.5452 92.4187 -67967.6549 -473.9225 0.0000 0.0000 22037.2393 -27257.5288 311.4194 -49294.7681 -27094.3982 309.8968 280.9390 313.9231 311691.6680 -5.6604 -5.9736 LDB: ============= START OF LOAD BALANCING ============== 21833.6 LDB: ============== END OF LOAD BALANCING =============== 21833.6 LDB: =============== DONE WITH MIGRATION ================ 21833.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21834 LDB: Largest compute 100 load 0.038813 is 12.9% of average load 0.299986 LDB: Average compute 0.011333 is 3.8% of average load 0.299986 LDB: TIME 21834 LOAD: AVG 0.299986 MAX 0.323358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21834 LOAD: AVG 0.299986 MAX 0.323358 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21834 LOAD: AVG 0.299986 MAX 0.317054 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21834 LDB: =============== DONE WITH MIGRATION ================ 21834 Info: useSync: 1 useProxySync: 0 PRESSURE: 43597500 -567.156 30.4605 224.914 30.4605 -612.098 -170.845 224.914 -170.845 375.106 GPRESSURE: 43597500 -529.808 -28.8539 267.207 1.56986 -441.104 -240.188 255.445 -236.646 210.836 PRESSAVG: 43597500 66.7488 -42.7247 -0.555811 -42.7247 -36.3093 68.6002 -0.555811 68.6002 -22.5378 GPRESSAVG: 43597500 67.3759 -45.2137 0.527187 -44.3624 -35.2377 67.0902 0.847448 68.2985 -22.8323 TIMING: 43597500 CPU: 21833.4, 0.00893733/step Wall: 21833.4, 0.00893733/step, 15.8948 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43597500 1872.7881 10522.6849 6864.2207 90.1938 -67764.2131 -619.4102 0.0000 0.0000 21954.4480 -27079.2878 310.2494 -49033.7358 -26911.6126 311.3003 -268.0491 -253.3587 310815.7798 2.6339 3.1020 PRESSURE: 43598000 108.556 -14.8001 -116.332 -14.8001 -249.227 98.6859 -116.332 98.6859 -211.782 GPRESSURE: 43598000 162.964 -85.4289 -131.958 -108.452 -285.764 116.155 -107.582 -28.9901 -135.649 PRESSAVG: 43598000 -3.77705 21.8465 29.8501 21.8465 -2.42444 2.24 29.8501 2.24 21.994 GPRESSAVG: 43598000 -2.05664 22.8689 30.0317 22.1714 -2.26379 2.08049 27.9066 2.6759 22.3211 TIMING: 43598000 CPU: 21837.9, 0.00891033/step Wall: 21837.9, 0.00891033/step, 15.8455 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43598000 1838.2307 10416.5619 6953.1533 88.0849 -67597.5426 -726.4542 0.0000 0.0000 21868.1287 -27159.8372 309.0296 -49027.9659 -26989.8593 311.1532 -117.4843 -86.1497 311371.1375 5.2642 6.0002 PRESSURE: 43598500 -365.823 -158.862 1.21249 -158.862 -390.674 -3.43366 1.21249 -3.43366 -757.353 GPRESSURE: 43598500 -368.017 -232.493 -10.978 -229.54 -181.99 13.9613 65.5071 -291.042 -827.834 PRESSAVG: 43598500 44.1886 -81.1227 63.7616 -81.1227 -50.8712 -53.5204 63.7616 -53.5204 -7.11445 GPRESSAVG: 43598500 44.1044 -81.0747 63.9454 -80.5964 -50.9103 -54.3775 63.608 -51.5386 -7.3165 TIMING: 43598500 CPU: 21842.4, 0.00890929/step Wall: 21842.4, 0.00890929/step, 15.8424 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43598500 1885.0194 10331.1879 6879.9682 79.7545 -67541.0509 -655.1522 0.0000 0.0000 21802.3867 -27217.8865 308.1005 -49020.2732 -27053.3336 310.9820 -504.6167 -459.2800 312227.4052 -4.5990 -4.7075 LDB: ============= START OF LOAD BALANCING ============== 21847.9 LDB: ============== END OF LOAD BALANCING =============== 21847.9 LDB: =============== DONE WITH MIGRATION ================ 21847.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21848.2 LDB: Largest compute 137 load 0.037941 is 12.7% of average load 0.299854 LDB: Average compute 0.011340 is 3.8% of average load 0.299854 LDB: TIME 21848.2 LOAD: AVG 0.299854 MAX 0.32776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21848.2 LOAD: AVG 0.299854 MAX 0.32776 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21848.2 LOAD: AVG 0.299854 MAX 0.317819 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21848.2 LDB: =============== DONE WITH MIGRATION ================ 21848.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43599000 46.6175 352.478 30.483 352.478 -22.6449 -215.233 30.483 -215.233 -470.085 GPRESSURE: 43599000 79.8573 430.698 55.8689 458.052 -31.4323 -8.41356 -111.132 22.2795 -445.296 PRESSAVG: 43599000 48.9333 -66.2304 15.2544 -66.2304 -40.5096 72.008 15.2544 72.008 9.23267 GPRESSAVG: 43599000 49.886 -64.475 14.7459 -63.3712 -40.2965 71.6712 13.6714 72.9762 8.88591 TIMING: 43599000 CPU: 21846.8, 0.0089647/step Wall: 21846.8, 0.0089647/step, 15.9397 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43599000 1856.3713 10300.1631 6936.3351 92.9657 -67634.6790 -654.2404 0.0000 0.0000 21953.0582 -27150.0260 310.2298 -49103.0843 -26976.6613 311.0661 -148.7043 -132.2904 312474.4865 5.8855 6.1585 PRESSURE: 43599500 -381.441 50.1935 -131.806 50.1935 -765.862 39.527 -131.806 39.527 -424.867 GPRESSURE: 43599500 -337.811 -241.329 -321.677 151.696 -820.568 126.597 132.297 5.52578 -444.456 PRESSAVG: 43599500 -3.27257 -1.4552 6.44858 -1.4552 -42.1948 41.8743 6.44858 41.8743 -30.2755 GPRESSAVG: 43599500 -4.71162 -3.61418 7.13232 -2.07153 -40.4709 41.8529 5.74046 41.314 -30.2703 TIMING: 43599500 CPU: 21851.3, 0.00895128/step Wall: 21851.3, 0.00895128/step, 15.9146 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43599500 1933.8181 10341.5749 6863.4123 80.3718 -67271.1835 -939.0608 0.0000 0.0000 22323.4710 -26667.5961 315.4642 -48991.0671 -26492.3667 311.9665 -524.0567 -534.2782 310139.8738 -25.2476 -25.1509 WRITING COORDINATES TO DCD FILE AT STEP 43600000 WRITING COORDINATES TO RESTART FILE AT STEP 43600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43600000 -405.661 -144.029 -201.509 -144.029 98.8975 -208.406 -201.509 -208.406 -22.5516 GPRESSURE: 43600000 -328.863 -190.503 -182.761 -133.328 44.1197 -273.551 -232.671 67.2648 -8.06006 PRESSAVG: 43600000 -38.956 -33.0655 -16.8226 -33.0655 10.0115 -0.063342 -16.8226 -0.063342 -18.2157 GPRESSAVG: 43600000 -38.3578 -33.0163 -17.3674 -34.3532 8.84746 -2.8043 -17.6974 1.10545 -18.9728 TIMING: 43600000 CPU: 21855.8, 0.0090308/step Wall: 21855.8, 0.0090308/step, 16.0548 hours remaining, 3726.210938 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: 43600000 1837.5025 10357.7077 6919.6929 68.7084 -67584.7309 -757.7796 0.0000 0.0000 21885.3688 -27273.5301 309.2732 -49158.8990 -27097.2857 311.3092 -109.7715 -97.6011 310342.3942 -15.7201 -16.1610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43600000 PRESSURE: 43600500 -146.414 206.391 233.871 206.391 -16.3693 -40.2839 233.871 -40.2839 -58.8372 GPRESSURE: 43600500 -148.784 200.247 176.126 331.93 -47.9144 85.5791 252.279 26.2125 42.4991 PRESSAVG: 43600500 44.7939 -40.4431 19.425 -40.4431 -33.9008 0.709236 19.425 0.709236 7.99493 GPRESSAVG: 43600500 44.9173 -41.0396 19.3915 -39.026 -33.4413 0.689136 21.5558 -1.05956 6.26448 TIMING: 43600500 CPU: 21860.3, 0.00900785/step Wall: 21860.3, 0.00900785/step, 16.0127 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43600500 1867.7749 10242.0887 6840.1022 80.1390 -67287.5972 -890.4293 0.0000 0.0000 21971.2615 -27176.6602 310.4870 -49147.9218 -26993.6916 310.0934 -73.8734 -51.3997 311200.8089 6.2960 5.9135 LDB: ============= START OF LOAD BALANCING ============== 21862.3 LDB: ============== END OF LOAD BALANCING =============== 21862.3 LDB: =============== DONE WITH MIGRATION ================ 21862.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21862.6 LDB: Largest compute 104 load 0.038441 is 12.8% of average load 0.301367 LDB: Average compute 0.011358 is 3.8% of average load 0.301367 LDB: TIME 21862.7 LOAD: AVG 0.301367 MAX 0.330587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21862.7 LOAD: AVG 0.301367 MAX 0.330587 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21862.7 LOAD: AVG 0.301367 MAX 0.319356 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21862.7 LDB: =============== DONE WITH MIGRATION ================ 21862.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43601000 684.178 -456.836 -87.5943 -456.836 -132.139 -11.3046 -87.5943 -11.3046 -35.0911 GPRESSURE: 43601000 717.069 -387.565 -44.6296 -364.473 -88.3783 -25.045 31.5129 -65.4938 -56.1148 PRESSAVG: 43601000 55.0366 -22.0551 34.7936 -22.0551 -22.385 9.62999 34.7936 9.62999 -6.60167 GPRESSAVG: 43601000 55.4787 -22.6194 35.1354 -24.1845 -25.4483 8.94938 36.8097 9.49188 -5.87022 TIMING: 43601000 CPU: 21864.8, 0.00900125/step Wall: 21864.8, 0.00900125/step, 15.9997 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43601000 1828.9946 10274.7671 6844.9826 75.8059 -67426.2340 -721.5367 0.0000 0.0000 21834.1863 -27289.0343 308.5499 -49123.2206 -27116.7533 309.5656 172.3159 190.8585 311647.2448 8.6833 8.0534 PRESSURE: 43601500 454.291 -115.785 421.659 -115.785 -473.359 -203.454 421.659 -203.454 750.74 GPRESSURE: 43601500 679.873 -105.682 316.656 -10.6621 -304.034 -208.365 349.649 -251.489 462.652 PRESSAVG: 43601500 -5.31095 -35.066 105.564 -35.066 -55.5334 21.8035 105.564 21.8035 -10.4293 GPRESSAVG: 43601500 -5.91379 -36.8033 106.792 -34.7666 -55.5597 22.4334 103.281 23.3696 -10.8743 TIMING: 43601500 CPU: 21869.3, 0.00889378/step Wall: 21869.3, 0.00889378/step, 15.8075 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43601500 1888.1569 10344.5765 6833.5338 79.9598 -67675.2593 -527.3775 0.0000 0.0000 22023.2727 -27033.1372 311.2220 -49056.4098 -26864.8035 309.2839 243.8909 279.4974 311084.4455 -23.7579 -24.1159 PRESSURE: 43602000 -254.941 233.643 132.204 233.643 -42.7501 147.907 132.204 147.907 -316.478 GPRESSURE: 43602000 -303.887 361.439 145.774 213.117 185.137 8.47384 190.549 67.4918 -401.042 PRESSAVG: 43602000 42.6675 -56.4927 31.5414 -56.4927 19.7306 15.472 31.5414 15.472 6.85717 GPRESSAVG: 43602000 43.1435 -56.5452 30.8239 -57.6923 19.139 15.9982 32.238 14.2449 8.13536 TIMING: 43602000 CPU: 21873.7, 0.00890857/step Wall: 21873.7, 0.00890857/step, 15.8325 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43602000 1853.6971 10302.3461 6884.0855 83.5322 -67447.7066 -715.0024 0.0000 0.0000 21979.9033 -27059.1448 310.6091 -49039.0481 -26890.0307 310.8514 -204.7231 -173.2641 311003.6594 23.0851 23.4726 LDB: ============= START OF LOAD BALANCING ============== 21876.6 LDB: ============== END OF LOAD BALANCING =============== 21876.6 LDB: =============== DONE WITH MIGRATION ================ 21876.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21876.9 LDB: Largest compute 2605 load 0.036560 is 12.1% of average load 0.301348 LDB: Average compute 0.011333 is 3.8% of average load 0.301348 LDB: TIME 21876.9 LOAD: AVG 0.301348 MAX 0.325815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21876.9 LOAD: AVG 0.301348 MAX 0.325815 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21876.9 LOAD: AVG 0.301348 MAX 0.31892 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21876.9 LDB: =============== DONE WITH MIGRATION ================ 21876.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43602500 133.739 245.713 -293.085 245.713 -138.801 -238.277 -293.085 -238.277 309.264 GPRESSURE: 43602500 121.555 330.421 -68.6554 144.501 -31.8783 -144.024 -355.518 -467.146 255.464 PRESSAVG: 43602500 21.0799 19.6164 41.3917 19.6164 -34.8809 40.7041 41.3917 40.7041 -13.6949 GPRESSAVG: 43602500 21.2239 20.7601 42.0383 16.8985 -34.9087 40.4849 40.372 37.2379 -14.8145 TIMING: 43602500 CPU: 21878.2, 0.00888086/step Wall: 21878.2, 0.00888086/step, 15.782 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43602500 1846.7988 10401.8048 6916.3754 91.6530 -67474.3385 -714.3546 0.0000 0.0000 21819.7661 -27112.2949 308.3461 -48932.0610 -26939.9675 311.2035 101.4005 115.0469 311464.9752 -9.1653 -9.4998 PRESSURE: 43603000 -499.072 228.419 286.456 228.419 -385.451 461.44 286.456 461.44 -388.219 GPRESSURE: 43603000 -464.762 124.439 176.949 215.482 -386.948 547.74 192.557 392.128 -359.358 PRESSAVG: 43603000 -5.06271 -35.4666 79.4496 -35.4666 -71.151 -53.8555 79.4496 -53.8555 -51.6818 GPRESSAVG: 43603000 -6.36994 -34.9542 80.1335 -32.3471 -70.6041 -52.2765 77.9794 -55.1215 -50.4819 TIMING: 43603000 CPU: 21882.6, 0.00891866/step Wall: 21882.6, 0.00891866/step, 15.848 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43603000 1867.2859 10277.8199 6951.7746 86.1443 -67345.9597 -846.1095 0.0000 0.0000 22121.5753 -26887.4691 312.6112 -49009.0444 -26715.2908 311.4527 -424.2474 -403.6890 311885.0976 -42.6318 -42.4853 PRESSURE: 43603500 351.36 -123.497 -61.252 -123.497 41.2802 42.3026 -61.252 42.3026 -182.189 GPRESSURE: 43603500 359.72 -157.815 74.004 -151.622 111.261 157.591 -300.742 28.4493 -232.279 PRESSAVG: 43603500 78.4364 -0.970443 43.7349 -0.970443 -54.9745 18.6735 43.7349 18.6735 24.4383 GPRESSAVG: 43603500 78.9828 -1.05834 43.5422 -2.93523 -54.3503 18.0169 42.6465 22.5567 24.0665 TIMING: 43603500 CPU: 21887.1, 0.00890043/step Wall: 21887.1, 0.00890043/step, 15.8143 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43603500 1874.4121 10393.0613 6911.2185 76.7307 -67517.9345 -599.0201 0.0000 0.0000 22018.7401 -26842.7919 311.1579 -48861.5320 -26678.4616 310.9494 70.1502 79.5675 311337.9409 15.9667 16.2330 LDB: ============= START OF LOAD BALANCING ============== 21890.8 LDB: ============== END OF LOAD BALANCING =============== 21890.8 LDB: =============== DONE WITH MIGRATION ================ 21890.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21891.2 LDB: Largest compute 2511 load 0.039110 is 13.0% of average load 0.300647 LDB: Average compute 0.011303 is 3.8% of average load 0.300647 LDB: TIME 21891.2 LOAD: AVG 0.300647 MAX 0.324814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21891.2 LOAD: AVG 0.300647 MAX 0.324814 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21891.2 LOAD: AVG 0.300647 MAX 0.318066 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21891.2 LDB: =============== DONE WITH MIGRATION ================ 21891.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43604000 305.781 -132.249 77.4104 -132.249 -314.41 44.4136 77.4104 44.4136 423.95 GPRESSURE: 43604000 382.118 -34.8216 -13.4707 -160.357 -286.959 121.944 86.5006 78.3635 410.407 PRESSAVG: 43604000 60.4806 -7.50906 73.4649 -7.50906 -102.544 9.45598 73.4649 9.45598 -15.5323 GPRESSAVG: 43604000 60.6503 -8.54748 71.6893 -9.22361 -101.35 9.47869 73.2439 8.91148 -16.2893 TIMING: 43604000 CPU: 21891.6, 0.0089495/step Wall: 21891.6, 0.0089495/step, 15.9003 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43604000 1931.1859 10356.7737 6872.7676 78.7253 -67808.2577 -549.7267 0.0000 0.0000 21884.4085 -27234.1235 309.2596 -49118.5319 -27070.8827 310.3526 138.4401 168.5221 311244.3260 -19.1985 -18.9962 PRESSURE: 43604500 98.4559 171.613 8.08627 171.613 69.5977 202.722 8.08627 202.722 -194.485 GPRESSURE: 43604500 -20.7666 174.742 -15.8494 81.7525 233.458 172.423 -77.2153 107.914 -164.231 PRESSAVG: 43604500 19.0071 -19.5719 40.1039 -19.5719 -17.0644 33.266 40.1039 33.266 18.5676 GPRESSAVG: 43604500 17.4992 -22.0398 41.1955 -19.7768 -18.1973 33.831 39.2679 31.9721 19.9584 TIMING: 43604500 CPU: 21896, 0.00886555/step Wall: 21896, 0.00886555/step, 15.7499 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43604500 1868.9980 10503.2353 6858.2965 83.1958 -67512.8036 -704.2263 0.0000 0.0000 21971.3860 -26931.9182 310.4888 -48903.3042 -26761.7949 311.4350 -8.8103 16.1533 312606.6156 6.8368 6.4201 WRITING COORDINATES TO DCD FILE AT STEP 43605000 WRITING COORDINATES TO RESTART FILE AT STEP 43605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43605000 -308.405 86.4949 237.755 86.4949 -243.799 167.309 237.755 167.309 28.6953 GPRESSURE: 43605000 -200.436 218.773 179.561 -23.1148 -270.08 237.435 71.9704 2.98321 7.69143 PRESSAVG: 43605000 21.0651 -50.8534 5.66837 -50.8534 -11.0859 -23.6925 5.66837 -23.6925 1.11496 GPRESSAVG: 43605000 24.1285 -51.0935 4.5721 -51.5351 -10.1913 -25.0954 7.11821 -23.7111 0.193441 TIMING: 43605000 CPU: 21900.4, 0.00889325/step Wall: 21900.4, 0.00889326/step, 15.7979 hours remaining, 3726.210938 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: 43605000 1865.7074 10373.2325 6896.5790 79.6513 -67872.4454 -533.2020 0.0000 0.0000 21864.9770 -27325.5001 308.9850 -49190.4771 -27157.2318 310.3166 -174.5030 -154.2748 311216.6956 3.6980 4.7102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43605000 LDB: ============= START OF LOAD BALANCING ============== 21905 LDB: ============== END OF LOAD BALANCING =============== 21905 LDB: =============== DONE WITH MIGRATION ================ 21905 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21905.4 LDB: Largest compute 137 load 0.037551 is 12.5% of average load 0.300292 LDB: Average compute 0.011364 is 3.8% of average load 0.300292 LDB: TIME 21905.4 LOAD: AVG 0.300292 MAX 0.326732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21905.4 LOAD: AVG 0.300292 MAX 0.326732 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21905.4 LOAD: AVG 0.300292 MAX 0.318022 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21905.4 LDB: =============== DONE WITH MIGRATION ================ 21905.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43605500 -120.016 -281.107 -132.158 -281.107 -75.4086 -294.913 -132.158 -294.913 248.302 GPRESSURE: 43605500 -87.1924 -136.16 -3.47859 -310.585 34.4947 -148.088 -232.432 -220.227 163.54 PRESSAVG: 43605500 7.38118 -24.3011 -2.91187 -24.3011 -30.9985 -47.4658 -2.91187 -47.4658 -29.3266 GPRESSAVG: 43605500 6.61866 -25.658 -3.72705 -22.0697 -29.3479 -46.7682 -3.12045 -46.5125 -27.8323 TIMING: 43605500 CPU: 21904.9, 0.00887459/step Wall: 21904.9, 0.00887459/step, 15.7635 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43605500 1841.0293 10203.0738 6905.1562 84.5233 -67784.4169 -501.6398 0.0000 0.0000 22095.5195 -27156.7547 312.2429 -49252.2742 -26985.5934 309.1887 17.6258 36.9474 312106.4679 -17.6480 -16.8538 PRESSURE: 43606000 -10.9338 43.5766 -408.457 43.5766 -243.19 328.468 -408.457 328.468 -390.025 GPRESSURE: 43606000 28.1811 14.3867 -529.653 55.1105 -256.945 175.933 -200.145 383.689 -412.34 PRESSAVG: 43606000 4.81305 -25.9398 76.9647 -25.9398 -35.052 -29.6659 76.9647 -29.6659 -15.2931 GPRESSAVG: 43606000 6.81459 -26.1193 78.721 -24.4499 -34.6429 -30.8003 76.0659 -30.6022 -15.8262 TIMING: 43606000 CPU: 21909.3, 0.00890282/step Wall: 21909.3, 0.00890282/step, 15.8124 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43606000 1885.4570 10303.4438 6866.5433 94.4196 -67541.1523 -733.9877 0.0000 0.0000 22031.2589 -27094.0175 311.3348 -49125.2764 -26917.4781 309.7751 -214.7165 -213.7012 312819.3106 -15.1774 -14.5515 PRESSURE: 43606500 419.135 -116.919 -415.823 -116.919 383.435 -19.5266 -415.823 -19.5266 56.0116 GPRESSURE: 43606500 403.308 -206.942 -390.488 4.2088 267.329 -145.808 -4.61711 -191.391 246.88 PRESSAVG: 43606500 39.7964 -50.8657 -42.4938 -50.8657 -73.7783 34.6859 -42.4938 34.6859 -12.0168 GPRESSAVG: 43606500 41.5411 -51.4828 -45.151 -50.4659 -73.744 37.0506 -40.4556 33.2334 -11.4601 TIMING: 43606500 CPU: 21913.8, 0.00888399/step Wall: 21913.8, 0.00888399/step, 15.7777 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43606500 1900.9582 10387.6108 6907.7161 78.2012 -67905.9216 -475.2657 0.0000 0.0000 21764.6376 -27342.0633 307.5671 -49106.7009 -27168.6700 310.2393 286.1938 305.8391 311013.9547 -15.3329 -14.5543 LDB: ============= START OF LOAD BALANCING ============== 21919.3 LDB: ============== END OF LOAD BALANCING =============== 21919.3 LDB: =============== DONE WITH MIGRATION ================ 21919.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21919.6 LDB: Largest compute 100 load 0.040053 is 13.3% of average load 0.300076 LDB: Average compute 0.011300 is 3.8% of average load 0.300076 LDB: TIME 21919.6 LOAD: AVG 0.300076 MAX 0.322867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21919.6 LOAD: AVG 0.300076 MAX 0.322867 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21919.6 LOAD: AVG 0.300076 MAX 0.317054 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21919.6 LDB: =============== DONE WITH MIGRATION ================ 21919.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43607000 100.526 245.946 -170.757 245.946 81.3413 -267.728 -170.757 -267.728 -287.575 GPRESSURE: 43607000 -15.3424 228.397 -139.719 153.498 119.26 -225.558 -20.8751 -162.726 -209.703 PRESSAVG: 43607000 50.9391 -47.0798 9.0892 -47.0798 25.0463 42.0772 9.0892 42.0772 10.4528 GPRESSAVG: 43607000 50.6449 -47.0869 7.83257 -47.1088 25.3834 41.9182 10.6766 42.8721 10.1344 TIMING: 43607000 CPU: 21918.2, 0.00889445/step Wall: 21918.2, 0.00889445/step, 15.7951 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43607000 1858.4780 10337.9029 6864.6332 86.6895 -67850.1960 -553.5733 0.0000 0.0000 21984.0335 -27272.0322 310.6675 -49256.0657 -27105.7133 310.0356 -35.2358 -35.2617 311775.4768 28.8127 28.7209 PRESSURE: 43607500 -224.568 -237.341 311.461 -237.341 1.91889 -182.919 311.461 -182.919 -39.5898 GPRESSURE: 43607500 -284.488 -58.1169 416.751 -164.137 148.479 -244.728 191.525 -258.737 -129.964 PRESSAVG: 43607500 -42.3502 -85.3898 -21.7472 -85.3898 10.2151 -13.8983 -21.7472 -13.8983 -5.89784 GPRESSAVG: 43607500 -42.8757 -84.8362 -21.9472 -85.9297 11.2895 -14.7796 -22.1951 -13.3832 -3.45825 TIMING: 43607500 CPU: 21922.7, 0.00893942/step Wall: 21922.7, 0.00893942/step, 15.8737 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43607500 1850.9092 10388.2089 6851.8150 80.9494 -67942.6602 -531.2426 0.0000 0.0000 21920.5931 -27381.4271 309.7710 -49302.0202 -27204.8189 309.0389 -87.4131 -88.6578 311440.3757 -12.6776 -11.6815 PRESSURE: 43608000 129.76 192.732 -87.502 192.732 -49.8308 273.383 -87.502 273.383 -563.395 GPRESSURE: 43608000 174.08 180.277 -62.3888 252.307 -28.0771 166.057 -54.0112 79.1207 -564.194 PRESSAVG: 43608000 16.0127 -82.149 -36.541 -82.149 45.827 35.4081 -36.541 35.4081 22.3479 GPRESSAVG: 43608000 15.9894 -80.9008 -35.1445 -82.1558 46.5634 36.2368 -35.1894 36.4025 22.8848 TIMING: 43608000 CPU: 21927.2, 0.00903888/step Wall: 21927.2, 0.00903888/step, 16.049 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43608000 1889.0976 10485.9396 6891.4433 79.5872 -67863.6439 -845.3551 0.0000 0.0000 22073.1978 -27289.7334 311.9275 -49362.9312 -27114.4695 310.4539 -161.1551 -139.3970 310874.1434 28.0625 28.4792 PRESSURE: 43608500 -322.013 6.41448 125.504 6.41448 3.12612 382.49 125.504 382.49 -43.6886 GPRESSURE: 43608500 -197.623 -6.33288 12.9361 -59.1218 -50.5676 274.532 130.606 267.564 -40.0551 PRESSAVG: 43608500 -26.1107 -39.7781 7.80316 -39.7781 14.4249 -18.1089 7.80316 -18.1089 -2.94841 GPRESSAVG: 43608500 -26.488 -40.3346 4.50175 -41.2738 16.1183 -19.764 7.2066 -19.3767 -3.02898 TIMING: 43608500 CPU: 21931.7, 0.00897587/step Wall: 21931.7, 0.00897587/step, 15.9359 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43608500 1882.3570 10386.5293 6870.2810 77.4771 -67704.4495 -560.2289 0.0000 0.0000 21913.4104 -27134.6237 309.6695 -49048.0340 -26969.6836 310.7820 -120.8584 -96.0821 310874.8466 -4.8781 -4.4662 LDB: ============= START OF LOAD BALANCING ============== 21933.6 LDB: ============== END OF LOAD BALANCING =============== 21933.6 LDB: =============== DONE WITH MIGRATION ================ 21933.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21934 LDB: Largest compute 100 load 0.036520 is 12.2% of average load 0.299846 LDB: Average compute 0.011328 is 3.8% of average load 0.299846 LDB: TIME 21934 LOAD: AVG 0.299846 MAX 0.325971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21934 LOAD: AVG 0.299846 MAX 0.325971 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21934 LOAD: AVG 0.299846 MAX 0.317327 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21934 LDB: =============== DONE WITH MIGRATION ================ 21934 Info: useSync: 1 useProxySync: 0 PRESSURE: 43609000 258.555 -156.958 -43.1794 -156.958 -190.55 101.759 -43.1794 101.759 -364.688 GPRESSURE: 43609000 235.044 -246.203 -106.576 6.95469 -175.721 245.544 -66.6811 37.9669 -252.494 PRESSAVG: 43609000 5.33265 9.15339 28.0442 9.15339 -45.3164 37.6776 28.0442 37.6776 7.07044 GPRESSAVG: 43609000 4.71913 8.2723 28.3728 10.564 -45.602 37.0397 27.7392 37.0799 7.8183 TIMING: 43609000 CPU: 21936.2, 0.00903626/step Wall: 21936.2, 0.00903627/step, 16.0419 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43609000 1847.5589 10335.0930 6926.7766 87.8656 -67819.8999 -573.4272 0.0000 0.0000 22050.8001 -27145.2328 311.6110 -49196.0329 -26971.5725 311.4281 -98.8947 -64.3902 312418.8999 -10.9711 -11.0215 PRESSURE: 43609500 -508.625 28.6528 269.033 28.6528 -260.393 321.023 269.033 321.023 -68.6611 GPRESSURE: 43609500 -398.369 -15.2861 183.038 170.079 -318.858 64.3234 172.295 140.361 -30.8059 PRESSAVG: 43609500 -55.4167 -35.2629 44.6154 -35.2629 -45.0865 35.2484 44.6154 35.2484 -13.3223 GPRESSAVG: 43609500 -52.9497 -35.9213 45.5867 -34.2222 -44.7468 36.163 44.9268 35.1451 -14.7807 TIMING: 43609500 CPU: 21940.7, 0.00893613/step Wall: 21940.7, 0.00893613/step, 15.8629 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43609500 1911.1834 10289.4130 6866.2744 78.5997 -67860.0634 -504.3953 0.0000 0.0000 22040.4092 -27178.5790 311.4642 -49218.9882 -27002.8654 310.8032 -279.2264 -249.3443 311139.1617 -37.9418 -37.4924 WRITING COORDINATES TO DCD FILE AT STEP 43610000 WRITING COORDINATES TO RESTART FILE AT STEP 43610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43610000 -909.717 147.27 279.093 147.27 -200.571 -539.038 279.093 -539.038 616.878 GPRESSURE: 43610000 -725.412 69.2481 277.056 10.389 -194.19 -500.629 118.425 -331.491 512.347 PRESSAVG: 43610000 11.934 38.2708 16.3705 38.2708 -42.5155 -4.77134 16.3705 -4.77134 7.92178 GPRESSAVG: 43610000 10.2628 38.6722 15.6628 35.8158 -40.7554 -4.06985 14.8339 -4.27796 7.93025 TIMING: 43610000 CPU: 21945.2, 0.00901408/step Wall: 21945.2, 0.00901408/step, 16 hours remaining, 3726.210938 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: 43610000 1820.5210 10249.1337 6823.8756 83.6229 -67249.9580 -695.1386 0.0000 0.0000 21923.1156 -27044.8277 309.8066 -48967.9433 -26864.2672 310.1245 -164.4699 -135.7516 311568.6108 -7.5533 -7.5208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43610000 LDB: ============= START OF LOAD BALANCING ============== 21948.1 LDB: ============== END OF LOAD BALANCING =============== 21948.1 LDB: =============== DONE WITH MIGRATION ================ 21948.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21948.4 LDB: Largest compute 826 load 0.037321 is 12.4% of average load 0.301490 LDB: Average compute 0.011347 is 3.8% of average load 0.301490 LDB: TIME 21948.4 LOAD: AVG 0.30149 MAX 0.326487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21948.4 LOAD: AVG 0.30149 MAX 0.326487 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21948.4 LOAD: AVG 0.30149 MAX 0.318122 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21948.4 LDB: =============== DONE WITH MIGRATION ================ 21948.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43610500 144.557 122.341 -219.56 122.341 318.746 123.949 -219.56 123.949 208.453 GPRESSURE: 43610500 295.632 215.904 -325.18 232.398 247.795 150.691 -229.175 -13.3991 219.597 PRESSAVG: 43610500 -40.0227 -53.9481 -49.3051 -53.9481 1.61586 15.758 -49.3051 15.758 18.6329 GPRESSAVG: 43610500 -39.4468 -54.4234 -49.8731 -52.161 -0.338439 14.9822 -48.2191 12.6624 17.5995 TIMING: 43610500 CPU: 21949.7, 0.00909946/step Wall: 21949.7, 0.00909946/step, 16.1503 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43610500 1880.1947 10228.0911 6938.2489 79.5235 -67727.1142 -466.9962 0.0000 0.0000 21931.3994 -27136.6528 309.9237 -49068.0522 -26962.6220 311.3657 223.9187 254.3415 311030.1726 -6.5913 -7.3952 PRESSURE: 43611000 327.288 -19.5514 -11.6929 -19.5514 -6.03533 -241.14 -11.6929 -241.14 362.332 GPRESSURE: 43611000 407.167 -103.617 -54.477 -149.022 70.7976 -95.6587 -190.378 -102.163 320.056 PRESSAVG: 43611000 48.4588 -18.1491 23.0392 -18.1491 -34.928 -56.6666 23.0392 -56.6666 10.078 GPRESSAVG: 43611000 48.7172 -17.3355 24.5281 -18.4691 -35.1326 -56.2062 22.6018 -56.8049 12.0958 TIMING: 43611000 CPU: 21954.2, 0.00889984/step Wall: 21954.2, 0.00889984/step, 15.7947 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43611000 1869.6586 10231.7453 6976.2224 78.3861 -67881.6395 -583.4669 0.0000 0.0000 22002.4496 -27306.6443 310.9277 -49309.0939 -27137.8615 309.7474 227.8616 266.0072 309976.5490 7.8696 8.5602 PRESSURE: 43611500 385.121 -17.346 294.558 -17.346 -189.735 -153.814 294.558 -153.814 -320.296 GPRESSURE: 43611500 356.26 245.554 376.343 -20.3411 -68.4397 -68.5245 285.779 -168.9 -363.428 PRESSAVG: 43611500 -5.76231 -4.51843 18.8639 -4.51843 -41.9324 -19.3151 18.8639 -19.3151 7.59795 GPRESSAVG: 43611500 -5.12991 -4.15301 17.7133 -6.49898 -40.4471 -21.8474 19.2411 -19.7835 8.03806 TIMING: 43611500 CPU: 21958.7, 0.00902546/step Wall: 21958.7, 0.00902546/step, 16.0164 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43611500 1838.9247 10298.2482 6839.7847 76.1880 -67726.2442 -706.6592 0.0000 0.0000 21925.2457 -27454.5121 309.8367 -49379.7578 -27291.5594 308.7555 -41.6367 -25.2024 311223.2926 -13.3656 -12.5130 LDB: ============= START OF LOAD BALANCING ============== 21962.4 LDB: ============== END OF LOAD BALANCING =============== 21962.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21962.4 LDB: ============= START OF LOAD BALANCING ============== 21962.8 LDB: Largest compute 2485 load 0.037397 is 12.4% of average load 0.301361 LDB: Average compute 0.011338 is 3.8% of average load 0.301361 LDB: TIME 21962.8 LOAD: AVG 0.301361 MAX 0.321982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21962.8 LOAD: AVG 0.301361 MAX 0.321982 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21962.8 LOAD: AVG 0.301361 MAX 0.31866 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21962.8 LDB: =============== DONE WITH MIGRATION ================ 21962.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43612000 205.001 121.629 -125.38 121.629 -115.669 -370.954 -125.38 -370.954 369.391 GPRESSURE: 43612000 236.025 48.196 -7.09738 -107.096 -108.859 -218.84 -326.181 -516.89 321.005 PRESSAVG: 43612000 39.299 -26.4642 89.2396 -26.4642 -34.4388 -34.3087 89.2396 -34.3087 -2.35407 GPRESSAVG: 43612000 37.1957 -27.7784 89.4194 -28.0649 -34.1145 -34.2399 88.6372 -32.7892 -2.03881 TIMING: 43612000 CPU: 21963.2, 0.00900641/step Wall: 21963.2, 0.00900641/step, 15.9814 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43612000 1857.9700 10186.4934 6848.0582 83.6515 -67877.9874 -466.5895 0.0000 0.0000 21845.0032 -27523.4007 308.7028 -49368.4038 -27351.6437 309.0853 152.9076 149.3902 311652.2151 0.8354 0.3475 PRESSURE: 43612500 -246.142 172.101 169.478 172.101 -581.657 176.366 169.478 176.366 425.443 GPRESSURE: 43612500 -266.655 393.524 192.631 234.964 -461.527 88.3448 203.47 117.673 460.409 PRESSAVG: 43612500 35.8206 16.9529 -38.9697 16.9529 -35.9934 21.5413 -38.9697 21.5413 -26.9494 GPRESSAVG: 43612500 37.0182 18.0342 -37.6993 18.1739 -35.8727 23.8063 -38.8643 21.1955 -26.9486 TIMING: 43612500 CPU: 21967.7, 0.00894999/step Wall: 21967.7, 0.00894999/step, 15.88 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43612500 1829.9436 10316.9017 6865.5844 79.9366 -67650.6662 -630.1712 0.0000 0.0000 21756.9745 -27431.4966 307.4588 -49188.4711 -27256.9588 308.6747 -134.1187 -89.2580 311200.9644 -9.0407 -8.6010 PRESSURE: 43613000 -729.607 360.273 398.9 360.273 216.1 -154.326 398.9 -154.326 -300.923 GPRESSURE: 43613000 -565.638 375.076 440.867 367.851 43.5758 -114.035 335.737 -191.618 -264.875 PRESSAVG: 43613000 -2.33586 29.9956 78.1486 29.9956 -6.12535 14.3124 78.1486 14.3124 9.76065 GPRESSAVG: 43613000 -1.3118 30.6692 77.962 30.4841 -6.17572 13.2643 77.5651 12.4411 8.80622 TIMING: 43613000 CPU: 21972.2, 0.00896731/step Wall: 21972.2, 0.00896731/step, 15.9095 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43613000 1900.6087 10364.2868 6834.2966 75.6014 -67717.4142 -693.5770 0.0000 0.0000 22027.8173 -27208.3803 311.2862 -49236.1976 -27031.2944 309.1242 -271.4765 -262.3122 312251.0218 0.4331 0.4396 LDB: ============= START OF LOAD BALANCING ============== 21976.8 LDB: ============== END OF LOAD BALANCING =============== 21976.8 LDB: =============== DONE WITH MIGRATION ================ 21976.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21977.2 LDB: Largest compute 2600 load 0.039211 is 13.1% of average load 0.300156 LDB: Average compute 0.011346 is 3.8% of average load 0.300156 LDB: TIME 21977.2 LOAD: AVG 0.300156 MAX 0.326372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21977.2 LOAD: AVG 0.300156 MAX 0.326372 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21977.2 LOAD: AVG 0.300156 MAX 0.318026 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21977.2 LDB: =============== DONE WITH MIGRATION ================ 21977.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43613500 -62.0389 -187.921 92.4378 -187.921 -401.845 39.1109 92.4378 39.1109 74.2451 GPRESSURE: 43613500 -29.7373 -284.201 15.8347 -230.6 -348.958 70.66 43.9274 46.1193 41.3007 PRESSAVG: 43613500 26.9519 24.8258 91.6068 24.8258 -21.8716 12.14 91.6068 12.14 9.90688 GPRESSAVG: 43613500 26.2543 23.3369 88.8744 24.0338 -19.9574 11.963 90.2661 9.72844 9.27007 TIMING: 43613500 CPU: 21976.7, 0.00908117/step Wall: 21976.7, 0.00908117/step, 16.1102 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43613500 1911.3067 10420.3444 6869.7800 94.5723 -67961.3714 -616.6427 0.0000 0.0000 22132.7286 -27149.2821 312.7688 -49282.0107 -26985.2129 310.2999 -129.8795 -112.4648 310531.1061 4.9957 5.1890 PRESSURE: 43614000 133.947 114.285 -174.117 114.285 67.1805 -118.907 -174.117 -118.907 487.633 GPRESSURE: 43614000 -23.835 116.45 28.9303 106.071 109.426 -194.683 -249.314 -298.434 660.006 PRESSAVG: 43614000 0.461341 13.3672 40.5894 13.3672 -36.5484 -37.2987 40.5894 -37.2987 -3.89223 GPRESSAVG: 43614000 0.347204 12.9061 40.9319 10.389 -36.7757 -35.6422 39.6521 -36.3335 -2.7313 TIMING: 43614000 CPU: 21981.2, 0.00900729/step Wall: 21981.2, 0.00900729/step, 15.9779 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43614000 1877.6846 10381.5930 6943.0080 75.2265 -68077.9486 -390.8816 0.0000 0.0000 21979.4480 -27211.8700 310.6027 -49191.3181 -27042.7146 310.6210 229.5868 248.5321 311727.6112 -13.3264 -13.0533 PRESSURE: 43614500 190.656 -168.7 -183.243 -168.7 -230.944 305.99 -183.243 305.99 -619.374 GPRESSURE: 43614500 294.89 -13.8218 -216.747 -193.125 -444.759 226.089 30.4122 231.683 -516.144 PRESSAVG: 43614500 30.3944 8.89734 56.9786 8.89734 -79.5977 47.851 56.9786 47.851 -8.65841 GPRESSAVG: 43614500 30.492 7.34613 58.6375 7.31172 -80.1848 46.8087 55.1251 46.9285 -8.38285 TIMING: 43614500 CPU: 21985.7, 0.00899312/step Wall: 21985.7, 0.00899311/step, 15.9515 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43614500 1851.1049 10466.1809 6879.3183 87.1264 -67796.3341 -534.3761 0.0000 0.0000 21938.8113 -27108.1685 310.0284 -49046.9798 -26936.1025 310.9163 -219.8872 -222.0046 312351.9384 -19.2872 -19.3586 LDB: ============= START OF LOAD BALANCING ============== 21991.3 LDB: ============== END OF LOAD BALANCING =============== 21991.3 LDB: =============== DONE WITH MIGRATION ================ 21991.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21991.6 LDB: Largest compute 101 load 0.036035 is 12.0% of average load 0.301068 LDB: Average compute 0.011381 is 3.8% of average load 0.301068 LDB: TIME 21991.6 LOAD: AVG 0.301068 MAX 0.326293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 21991.6 LOAD: AVG 0.301068 MAX 0.326293 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 21991.6 LOAD: AVG 0.301068 MAX 0.318554 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 21991.6 LDB: =============== DONE WITH MIGRATION ================ 21991.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43615000 WRITING COORDINATES TO RESTART FILE AT STEP 43615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43615000 -453.026 49.6242 127.822 49.6242 -46.5347 342.339 127.822 342.339 -182.873 GPRESSURE: 43615000 -242.333 48.3541 65.7593 -48.7698 -234.078 433.339 232.628 319.394 -107.976 PRESSAVG: 43615000 17.4512 5.2314 51.8914 5.2314 20.6469 -10.6897 51.8914 -10.6897 1.42816 GPRESSAVG: 43615000 17.9361 8.32797 51.125 4.65891 21.4275 -11.6748 52.4822 -10.5098 0.169692 TIMING: 43615000 CPU: 21990.2, 0.00905767/step Wall: 21990.2, 0.00905767/step, 16.0648 hours remaining, 3726.210938 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: 43615000 1891.4233 10522.2570 6904.8803 84.6569 -67786.0966 -689.7083 0.0000 0.0000 22021.5523 -27051.0351 311.1977 -49072.5874 -26885.3663 312.3397 -227.4777 -194.7954 309778.1644 13.1754 13.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43615000 PRESSURE: 43615500 224.562 -311.619 -80.4717 -311.619 -107.596 -171.419 -80.4717 -171.419 -1338.83 GPRESSURE: 43615500 118.939 -302.646 -26.1565 -80.2183 -202.132 -58.579 -85.1067 -57.7001 -1128.3 PRESSAVG: 43615500 66.4888 13.3867 107.054 13.3867 -47.859 -28.8725 107.054 -28.8725 -6.22257 GPRESSAVG: 43615500 65.9467 13.1978 107.731 17.5124 -47.1785 -28.6736 104.627 -31.4064 -7.25234 TIMING: 43615500 CPU: 21994.7, 0.0089613/step Wall: 21994.7, 0.0089613/step, 15.8926 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43615500 1931.4519 10366.8491 6844.6541 90.8629 -67540.1999 -716.8825 0.0000 0.0000 21897.2516 -27126.0127 309.4411 -49023.2643 -26938.8906 311.3598 -407.2871 -403.8322 310942.0240 4.1357 3.8386 PRESSURE: 43616000 -5.61905 -293.475 702.332 -293.475 -609.843 2.37595 702.332 2.37595 -321.789 GPRESSURE: 43616000 119.064 -284.905 701.192 -371.203 -635.937 22.6914 428.823 43.3667 -304.826 PRESSAVG: 43616000 45.1127 17.5325 8.00673 17.5325 -32.0994 -14.876 8.00673 -14.876 21.5084 GPRESSAVG: 43616000 45.5143 15.7101 7.43854 18.134 -31.2173 -16.0068 5.74126 -11.8861 20.0219 TIMING: 43616000 CPU: 21999.2, 0.00896567/step Wall: 21999.2, 0.00896567/step, 15.8991 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43616000 1870.9047 10344.4278 6924.7411 98.4409 -67803.9899 -663.4827 0.0000 0.0000 22013.1624 -27215.7958 311.0791 -49228.9582 -27047.7977 310.8777 -312.4170 -273.8998 311808.8579 11.5072 11.4397 PRESSURE: 43616500 326.232 292.408 -195.134 292.408 -390.237 366.27 -195.134 366.27 -142.601 GPRESSURE: 43616500 286.975 350.504 -164.703 313.491 -301.641 453.071 -193.32 236.226 -188.095 PRESSAVG: 43616500 -25.7112 58.7572 34.8241 58.7572 -34.5095 -26.5482 34.8241 -26.5482 -7.09402 GPRESSAVG: 43616500 -27.1357 60.0065 35.4607 60.0428 -36.4092 -26.2869 37.1372 -28.9592 -8.80306 TIMING: 43616500 CPU: 22003.7, 0.0089299/step Wall: 22003.7, 0.0089299/step, 15.8344 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43616500 1919.4684 10440.4375 6880.6019 76.0675 -67943.2060 -605.3976 0.0000 0.0000 22329.1016 -26902.9266 315.5438 -49232.0282 -26719.2073 310.6908 -68.8687 -67.5871 310471.7804 -22.4382 -24.1160 LDB: ============= START OF LOAD BALANCING ============== 22005.6 LDB: ============== END OF LOAD BALANCING =============== 22005.6 LDB: =============== DONE WITH MIGRATION ================ 22005.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22006 LDB: Largest compute 2521 load 0.037681 is 12.5% of average load 0.301016 LDB: Average compute 0.011328 is 3.8% of average load 0.301016 LDB: TIME 22006 LOAD: AVG 0.301016 MAX 0.32654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22006 LOAD: AVG 0.301016 MAX 0.32654 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22006 LOAD: AVG 0.301016 MAX 0.31895 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22006 LDB: =============== DONE WITH MIGRATION ================ 22006 Info: useSync: 1 useProxySync: 0 PRESSURE: 43617000 -688.213 232.688 210.397 232.688 9.41475 74.2993 210.397 74.2993 -312.499 GPRESSURE: 43617000 -694.292 164.027 172.956 139.454 87.2062 50.2477 240.019 112.555 -281.153 PRESSAVG: 43617000 36.1184 77.6608 -27.9156 77.6608 -6.6129 -22.7591 -27.9156 -22.7591 18.8534 GPRESSAVG: 43617000 36.4223 74.721 -29.1988 77.1907 -6.26656 -23.4241 -27.6761 -21.0427 18.5323 TIMING: 43617000 CPU: 22008.1, 0.00895361/step Wall: 22008.1, 0.00895361/step, 15.8752 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43617000 1944.6508 10389.0468 6911.2730 83.2094 -67911.9393 -571.8218 0.0000 0.0000 21953.8030 -27201.7781 310.2403 -49155.5811 -27032.6509 311.7619 -330.4322 -296.0797 310559.9202 16.1197 16.2294 PRESSURE: 43617500 483.075 -53.9561 -209.759 -53.9561 -279.581 285.63 -209.759 285.63 -745.561 GPRESSURE: 43617500 580.402 -0.373054 -312.441 -52.618 -326.753 277.551 -31.0899 274.875 -746.12 PRESSAVG: 43617500 -26.3443 10.4969 38.5384 10.4969 44.0629 -28.1004 38.5384 -28.1004 -29.3917 GPRESSAVG: 43617500 -27.9987 11.0979 38.6881 9.38941 44.505 -27.0977 36.7058 -30.3185 -27.8555 TIMING: 43617500 CPU: 22012.6, 0.00890684/step Wall: 22012.6, 0.00890684/step, 15.7911 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43617500 1879.8229 10241.8852 6902.1283 89.3304 -67675.5673 -758.3456 0.0000 0.0000 22141.9457 -27178.8003 312.8990 -49320.7460 -26996.6998 309.9666 -180.6887 -164.1572 309635.7199 -3.8910 -3.7831 PRESSURE: 43618000 474.891 -201.173 25.7345 -201.173 -624.901 -141.558 25.7345 -141.558 -181.785 GPRESSURE: 43618000 362.925 -56.3455 175.041 -65.5028 -532.198 72.6258 95.507 -101.084 -173.28 PRESSAVG: 43618000 17.7224 2.90067 48.9452 2.90067 -8.72589 -70.9806 48.9452 -70.9806 25.4377 GPRESSAVG: 43618000 18.0936 3.62311 49.3531 4.68394 -9.89974 -70.1138 50.6416 -69.0342 24.3195 TIMING: 43618000 CPU: 22017.1, 0.00897614/step Wall: 22017.1, 0.00897614/step, 15.9127 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43618000 1875.6194 10342.9546 6939.0490 88.8457 -67657.6888 -602.5333 0.0000 0.0000 22011.0340 -27002.7193 311.0490 -49013.7534 -26833.1903 310.4129 -110.5986 -114.1841 311690.5676 11.4781 10.8378 LDB: ============= START OF LOAD BALANCING ============== 22019.9 LDB: ============== END OF LOAD BALANCING =============== 22019.9 LDB: =============== DONE WITH MIGRATION ================ 22019.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22020.3 LDB: Largest compute 137 load 0.039266 is 13.1% of average load 0.300272 LDB: Average compute 0.011326 is 3.8% of average load 0.300272 LDB: TIME 22020.3 LOAD: AVG 0.300272 MAX 0.32379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22020.3 LOAD: AVG 0.300272 MAX 0.32379 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22020.3 LOAD: AVG 0.300272 MAX 0.31765 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22020.3 LDB: =============== DONE WITH MIGRATION ================ 22020.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43618500 150.19 343.624 396.855 343.624 38.1112 -163.801 396.855 -163.801 -578.621 GPRESSURE: 43618500 27.5933 297.521 233.424 491.303 63.4957 -279.169 455.195 -124.511 -456.297 PRESSAVG: 43618500 48.4545 16.0564 63.8731 16.0564 -12.3437 -30.6211 63.8731 -30.6211 -24.1697 GPRESSAVG: 43618500 48.6037 15.9781 64.7894 16.6453 -11.1077 -29.2737 62.3015 -32.6053 -23.5109 TIMING: 43618500 CPU: 22021.6, 0.00897437/step Wall: 22021.6, 0.00897437/step, 15.9083 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43618500 1849.4073 10383.6415 6902.5853 71.8586 -67506.5569 -823.8626 0.0000 0.0000 21923.4795 -27199.4473 309.8118 -49122.9268 -27023.1853 310.2202 -130.1066 -121.7360 311359.6265 3.9804 4.6617 PRESSURE: 43619000 103.606 -80.9248 -195.482 -80.9248 -253.811 -408.664 -195.482 -408.664 1048.67 GPRESSURE: 43619000 85.9508 -177.191 -284.64 -40.2737 -215.499 -364.64 -148.689 -286.587 996.993 PRESSAVG: 43619000 3.29088 -0.118719 25.623 -0.118719 7.11205 -30.5462 25.623 -30.5462 -5.19068 GPRESSAVG: 43619000 3.34726 -2.72244 25.9046 0.515446 9.33753 -29.9616 27.8112 -30.9131 -7.7339 TIMING: 43619000 CPU: 22026, 0.00889569/step Wall: 22026, 0.00889569/step, 15.7676 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43619000 1906.0408 10164.0337 6897.6502 106.3454 -67651.3000 -607.0315 0.0000 0.0000 21839.6395 -27344.6220 308.6270 -49184.2615 -27166.8982 309.7546 299.4866 289.1482 310415.1452 1.7374 1.6503 PRESSURE: 43619500 -50.4342 64.2425 -110.843 64.2425 -927.199 -46.9066 -110.843 -46.9066 399.348 GPRESSURE: 43619500 -163.33 -16.7376 -72.4001 -9.60576 -737.543 -100.246 -42.2445 -306.784 391.159 PRESSAVG: 43619500 19.6719 -45.4759 -17.0797 -45.4759 -9.82654 -17.369 -17.0797 -17.369 2.5255 GPRESSAVG: 43619500 19.5812 -45.7545 -15.8899 -46.6813 -10.0731 -17.3083 -16.2101 -18.6403 1.7925 TIMING: 43619500 CPU: 22030.5, 0.00894462/step Wall: 22030.5, 0.00894462/step, 15.8531 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43619500 1840.0951 10316.1302 6871.6031 75.5318 -67352.5996 -849.0423 0.0000 0.0000 21853.6932 -27244.5884 308.8256 -49098.2816 -27065.2042 309.7413 -192.7616 -169.9045 311089.4238 4.1236 3.7669 LDB: ============= START OF LOAD BALANCING ============== 22034.2 LDB: ============== END OF LOAD BALANCING =============== 22034.2 LDB: =============== DONE WITH MIGRATION ================ 22034.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22034.6 LDB: Largest compute 137 load 0.037132 is 12.3% of average load 0.301099 LDB: Average compute 0.011359 is 3.8% of average load 0.301099 LDB: TIME 22034.6 LOAD: AVG 0.301099 MAX 0.321802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22034.6 LOAD: AVG 0.301099 MAX 0.321802 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22034.6 LOAD: AVG 0.301099 MAX 0.319105 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22034.6 LDB: =============== DONE WITH MIGRATION ================ 22034.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43620000 WRITING COORDINATES TO RESTART FILE AT STEP 43620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43620000 -421.535 -90.1596 -63.1459 -90.1596 502.496 -253.38 -63.1459 -253.38 -693.625 GPRESSURE: 43620000 -279.751 62.2798 46.6512 0.228249 450.047 -262.558 -268.341 39.1236 -702.635 PRESSAVG: 43620000 40.536 -69.5283 34.3547 -69.5283 -5.11062 -11.8124 34.3547 -11.8124 -9.54219 GPRESSAVG: 43620000 41.9149 -70.403 32.605 -69.3232 -5.49114 -10.2738 33.4433 -11.3855 -9.91861 TIMING: 43620000 CPU: 22035, 0.00910606/step Wall: 22035, 0.00910606/step, 16.138 hours remaining, 3726.210938 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: 43620000 1872.6936 10312.4339 6901.2369 82.1164 -67955.9877 -537.7990 0.0000 0.0000 22018.4195 -27306.8862 311.1534 -49325.3058 -27128.0591 309.6862 -204.2213 -177.4463 310179.3182 8.6277 8.8351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43620000 PRESSURE: 43620500 -540.815 7.17832 -230.345 7.17832 -429.381 188.575 -230.345 188.575 -545.513 GPRESSURE: 43620500 -422.705 193.723 -186.527 23.5047 -581.584 57.9654 -425.335 118.224 -478.672 PRESSAVG: 43620500 -32.8279 -42.7232 -1.88331 -42.7232 38.1478 31.0129 -1.88331 31.0129 21.1625 GPRESSAVG: 43620500 -32.2881 -41.2014 -0.354844 -42.5808 37.6453 31.4583 -1.90308 30.6895 21.1156 TIMING: 43620500 CPU: 22039.5, 0.00890465/step Wall: 22039.5, 0.00890464/step, 15.7798 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43620500 1885.3248 10202.7356 6851.4335 77.8505 -67963.4657 -659.1774 0.0000 0.0000 22066.1044 -27539.1943 311.8273 -49605.2987 -27352.6722 309.8111 -505.2365 -494.3203 310442.7187 8.8275 8.8243 PRESSURE: 43621000 -373.8 51.3581 -49.5054 51.3581 -107.696 90.8245 -49.5054 90.8245 -623.317 GPRESSURE: 43621000 -312.146 -78.5766 -69.2726 -116.967 -197.377 119.565 -236.186 102.027 -595.338 PRESSAVG: 43621000 -6.67706 -18.7588 -6.91929 -18.7588 -20.3133 11.9058 -6.91929 11.9058 -25.2944 GPRESSAVG: 43621000 -9.1802 -20.8995 -5.24551 -15.7052 -19.31 12.5855 -9.43344 10.3494 -23.3399 TIMING: 43621000 CPU: 22043.9, 0.00889244/step Wall: 22043.9, 0.00889244/step, 15.7569 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43621000 1907.5487 10329.9986 6871.2808 73.2788 -67797.4414 -649.9896 0.0000 0.0000 21878.2794 -27387.0447 309.1730 -49265.3240 -27215.6004 309.3114 -368.2710 -368.2870 310524.2724 -17.4283 -17.2767 LDB: ============= START OF LOAD BALANCING ============== 22048.6 LDB: ============== END OF LOAD BALANCING =============== 22048.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22048.6 LDB: ============= START OF LOAD BALANCING ============== 22048.9 LDB: Largest compute 1508 load 0.038093 is 12.7% of average load 0.300599 LDB: Average compute 0.011366 is 3.8% of average load 0.300599 LDB: TIME 22048.9 LOAD: AVG 0.300599 MAX 0.326457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22048.9 LOAD: AVG 0.300599 MAX 0.326457 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22048.9 LOAD: AVG 0.300599 MAX 0.317881 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22048.9 LDB: =============== DONE WITH MIGRATION ================ 22048.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43621500 -503.263 -34.445 -600.547 -34.445 -97.0111 35.0619 -600.547 35.0619 -93.5422 GPRESSURE: 43621500 -342.388 -15.0564 -459.773 -130.827 -165.317 -188.384 -565.483 -72.4883 -106.929 PRESSAVG: 43621500 37.013 -16.2379 24.7568 -16.2379 -24.2614 -14.4448 24.7568 -14.4448 -2.28315 GPRESSAVG: 43621500 38.8576 -16.7595 22.785 -18.1037 -24.1867 -14.8344 25.9535 -15.4321 -2.61775 TIMING: 43621500 CPU: 22048.4, 0.00897136/step Wall: 22048.4, 0.00897135/step, 15.8955 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43621500 1857.1252 10348.4074 6966.7129 84.3258 -67883.8963 -424.3351 0.0000 0.0000 21848.3809 -27203.2792 308.7505 -49051.6601 -27028.0504 310.0025 -231.2720 -204.8782 311979.8356 3.4895 4.0177 PRESSURE: 43622000 400.406 258.583 -304.014 258.583 -86.2111 120.799 -304.014 120.799 375.841 GPRESSURE: 43622000 418.61 185.983 -179.557 427.934 -114.45 28.2936 -530.32 -27.3371 409.382 PRESSAVG: 43622000 48.4427 11.4354 -14.8264 11.4354 -14.2347 -6.49245 -14.8264 -6.49245 13.4112 GPRESSAVG: 43622000 47.9189 12.0484 -14.8853 10.0512 -14.234 -6.19361 -14.4869 -4.58436 14.3481 TIMING: 43622000 CPU: 22052.9, 0.00888774/step Wall: 22052.9, 0.00888774/step, 15.7461 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43622000 1846.2153 10339.3767 6907.2989 87.3870 -67597.7165 -544.3772 0.0000 0.0000 21918.1801 -27043.6357 309.7369 -48961.8158 -26874.3293 311.1444 230.0119 237.8472 311229.3030 15.8730 16.0110 PRESSURE: 43622500 27.8467 -179.39 -31.7469 -179.39 411.153 274.747 -31.7469 274.747 428.699 GPRESSURE: 43622500 -16.2554 -86.4377 -41.6566 -40.8368 453.79 414.018 -32.1002 112.273 440.278 PRESSAVG: 43622500 6.8306 48.0795 -86.36 48.0795 32.6224 27.0549 -86.36 27.0549 -22.8859 GPRESSAVG: 43622500 7.57975 45.0084 -84.401 47.0311 32.1325 26.8523 -84.9156 25.2128 -22.8006 TIMING: 43622500 CPU: 22057.3, 0.00890562/step Wall: 22057.3, 0.00890562/step, 15.7766 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43622500 1828.3018 10406.9149 6821.4673 89.8820 -67966.1022 -467.8943 0.0000 0.0000 22029.7804 -27257.6501 311.3140 -49287.4305 -27070.3829 310.8197 289.2332 292.6041 310766.7991 5.5224 5.6372 LDB: ============= START OF LOAD BALANCING ============== 22062.8 LDB: ============== END OF LOAD BALANCING =============== 22062.8 LDB: =============== DONE WITH MIGRATION ================ 22062.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22063.2 LDB: Largest compute 2521 load 0.038474 is 12.7% of average load 0.302008 LDB: Average compute 0.011377 is 3.8% of average load 0.302008 LDB: TIME 22063.2 LOAD: AVG 0.302008 MAX 0.326873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22063.2 LOAD: AVG 0.302008 MAX 0.326873 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22063.2 LOAD: AVG 0.302008 MAX 0.318762 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22063.2 LDB: =============== DONE WITH MIGRATION ================ 22063.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43623000 251.05 187.393 41.2981 187.393 -268.392 -287.96 41.2981 -287.96 161.404 GPRESSURE: 43623000 116.5 326.592 213.629 223.936 -76.2202 -399.89 73.3403 -198.081 107.609 PRESSAVG: 43623000 -17.7643 39.1965 0.189412 39.1965 36.36 -48.5301 0.189412 -48.5301 -2.14419 GPRESSAVG: 43623000 -17.0912 39.7372 1.10187 40.7683 37.458 -48.7478 0.722139 -49.5791 -3.13796 TIMING: 43623000 CPU: 22061.8, 0.00898298/step Wall: 22061.8, 0.00898298/step, 15.9123 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43623000 1852.0299 10282.3493 6914.8365 96.7051 -67626.9707 -685.4466 0.0000 0.0000 22122.2758 -27044.2208 312.6210 -49166.4966 -26877.8050 310.4805 48.0206 49.2963 310254.3512 5.4838 5.7430 PRESSURE: 43623500 34.9823 207.376 52.1938 207.376 11.4559 -395.152 52.1938 -395.152 -70.3762 GPRESSURE: 43623500 -59.8547 234.945 295.212 218.474 97.1706 -151.03 -92.6646 -319.389 30.0089 PRESSAVG: 43623500 10.4991 77.1438 16.8145 77.1438 -17.1502 -8.02145 16.8145 -8.02145 -3.94075 GPRESSAVG: 43623500 9.65247 77.5021 17.8622 75.8692 -17.9398 -4.60681 15.2351 -8.39213 -3.61636 TIMING: 43623500 CPU: 22066.3, 0.00887972/step Wall: 22066.3, 0.00887972/step, 15.7282 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43623500 1909.6056 10420.4923 6880.3229 89.5735 -67798.6161 -556.4151 0.0000 0.0000 22109.1952 -26945.8417 312.4362 -49055.0369 -26775.3380 312.1230 -7.9793 22.4416 310329.4414 -3.5306 -3.9679 PRESSURE: 43624000 397.752 -110.894 -164.783 -110.894 490.245 411.565 -164.783 411.565 517.261 GPRESSURE: 43624000 561.247 -40.2776 -301.042 -61.1747 474.186 276.297 -170.986 361.685 392.215 PRESSAVG: 43624000 37.8468 27.9093 -55.1158 27.9093 -64.5447 13.9078 -55.1158 13.9078 6.29689 GPRESSAVG: 43624000 39.6714 27.5795 -52.0448 28.5726 -65.4514 13.2618 -54.5518 11.7658 4.47503 TIMING: 43624000 CPU: 22070.7, 0.00894218/step Wall: 22070.7, 0.00894218/step, 15.8376 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43624000 1884.1077 10261.2844 6941.5197 73.8123 -67756.2449 -626.9949 0.0000 0.0000 21951.2493 -27271.2662 310.2042 -49222.5156 -27102.4703 311.3055 468.4190 475.8825 309737.6386 -6.8003 -7.1017 PRESSURE: 43624500 408.846 -39.2067 348.544 -39.2067 -43.6252 173.299 348.544 173.299 386.632 GPRESSURE: 43624500 419.373 -99.2807 397.739 100.173 108.505 133.376 210.887 236.363 285.521 PRESSAVG: 43624500 29.6493 39.1487 60.6804 39.1487 -20.4392 -10.0343 60.6804 -10.0343 -2.74105 GPRESSAVG: 43624500 29.6296 39.0259 60.5001 40.3519 -17.9149 -11.4181 56.5724 -10.397 -2.89645 TIMING: 43624500 CPU: 22075.2, 0.00892791/step Wall: 22075.2, 0.00892791/step, 15.8111 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43624500 1866.7667 10417.3684 6924.8724 71.9013 -67885.7882 -584.3968 0.0000 0.0000 21996.8661 -27192.4100 310.8488 -49189.2762 -27013.4135 309.6942 250.6176 271.1332 309177.4481 2.1564 2.9394 LDB: ============= START OF LOAD BALANCING ============== 22077.1 LDB: ============== END OF LOAD BALANCING =============== 22077.1 LDB: =============== DONE WITH MIGRATION ================ 22077.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22077.5 LDB: Largest compute 100 load 0.039201 is 13.0% of average load 0.301331 LDB: Average compute 0.011361 is 3.8% of average load 0.301331 LDB: TIME 22077.5 LOAD: AVG 0.301331 MAX 0.334008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22077.5 LOAD: AVG 0.301331 MAX 0.334008 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22077.5 LOAD: AVG 0.301331 MAX 0.319298 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22077.5 LDB: =============== DONE WITH MIGRATION ================ 22077.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43625000 WRITING COORDINATES TO RESTART FILE AT STEP 43625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43625000 -51.0733 -198.7 236.447 -198.7 -441.133 -384.504 236.447 -384.504 355.201 GPRESSURE: 43625000 -35.2796 -49.2227 129.457 -304.583 -339.349 -299.336 130.03 -512.63 269.659 PRESSAVG: 43625000 -51.2986 40.9333 -36.1339 40.9333 60.8847 31.499 -36.1339 31.499 -5.08424 GPRESSAVG: 43625000 -49.0937 40.451 -36.465 42.0961 60.3224 31.8866 -34.4861 31.137 -4.8644 TIMING: 43625000 CPU: 22079.6, 0.00889839/step Wall: 22079.6, 0.00889839/step, 15.7576 hours remaining, 3726.210938 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: 43625000 1877.0316 10530.1368 6858.3240 87.4825 -68031.3163 -578.9407 0.0000 0.0000 22189.8702 -27067.4118 313.5763 -49257.2820 -26890.0223 311.5767 -45.6683 -34.9897 310297.8865 1.5006 2.1214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43625000 PRESSURE: 43625500 -118.7 91.9907 142.574 91.9907 543.405 -19.1544 142.574 -19.1544 -266.751 GPRESSURE: 43625500 -15.1119 272.111 201.984 147.62 543.048 -93.8519 98.8827 35.1189 -276.884 PRESSAVG: 43625500 -52.4262 6.25346 2.14344 6.25346 57.4267 -35.6962 2.14344 -35.6962 -3.72036 GPRESSAVG: 43625500 -51.7897 5.44575 2.98846 5.02963 58.6153 -35.5641 0.851493 -34.2682 -4.05904 TIMING: 43625500 CPU: 22084.2, 0.00910248/step Wall: 22084.2, 0.00910248/step, 16.1177 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43625500 1923.8044 10417.2649 6948.4742 80.9093 -67883.8309 -418.2164 0.0000 0.0000 22064.8689 -26866.7256 311.8098 -48931.5945 -26695.7434 311.1714 52.6514 83.6841 311292.1295 0.4267 0.9222 PRESSURE: 43626000 -68.6801 102.453 -41.4686 102.453 352.535 -7.14447 -41.4686 -7.14447 -117.967 GPRESSURE: 43626000 -71.3358 40.3594 16.081 134.482 300.9 -116.639 -220.772 109.469 -82.3791 PRESSAVG: 43626000 24.3837 25.363 -19.394 25.363 66.5458 0.614461 -19.394 0.614461 -11.8244 GPRESSAVG: 43626000 22.927 23.7612 -18.972 25.8047 65.0895 1.71311 -19.757 -2.05425 -11.812 TIMING: 43626000 CPU: 22088.6, 0.00889074/step Wall: 22088.6, 0.00889074/step, 15.7415 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43626000 1855.2796 10436.6383 6858.1595 82.6384 -67594.5061 -698.8689 0.0000 0.0000 21996.9469 -27063.7123 310.8500 -49060.6592 -26886.7617 311.9079 55.2961 49.0618 312318.8486 26.3684 25.4015 LDB: ============= START OF LOAD BALANCING ============== 22091.5 LDB: ============== END OF LOAD BALANCING =============== 22091.5 LDB: =============== DONE WITH MIGRATION ================ 22091.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22091.8 LDB: Largest compute 100 load 0.038881 is 12.9% of average load 0.301363 LDB: Average compute 0.011375 is 3.8% of average load 0.301363 LDB: TIME 22091.8 LOAD: AVG 0.301363 MAX 0.322623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22091.8 LOAD: AVG 0.301363 MAX 0.322623 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22091.8 LOAD: AVG 0.301363 MAX 0.318997 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22091.8 LDB: =============== DONE WITH MIGRATION ================ 22091.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43626500 -559.938 -9.2626 -77.3992 -9.2626 -570.484 135.061 -77.3992 135.061 -305.083 GPRESSURE: 43626500 -712.667 -34.5825 -262.541 -93.601 -506.543 100.732 -72.2006 302.957 -155.967 PRESSAVG: 43626500 18.7723 31.3095 -13.0244 31.3095 -57.0635 -46.3991 -13.0244 -46.3991 -7.36247 GPRESSAVG: 43626500 16.2831 31.7865 -13.1221 30.0486 -56.3603 -46.3201 -11.9697 -44.6465 -6.69051 TIMING: 43626500 CPU: 22093.1, 0.00897773/step Wall: 22093.1, 0.00897773/step, 15.8943 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43626500 1881.5374 10401.1462 6874.7184 76.7772 -67749.3097 -736.9285 0.0000 0.0000 22040.7515 -27211.3075 311.4690 -49252.0590 -27032.4261 310.3693 -478.5017 -458.3921 310864.5751 -15.2179 -15.5893 PRESSURE: 43627000 -22.7799 54.4649 -422.257 54.4649 65.0223 280.78 -422.257 280.78 -623.2 GPRESSURE: 43627000 -33.7364 203.791 -523.834 101.96 64.8417 298.423 -299.833 210.543 -652.093 PRESSAVG: 43627000 3.41612 92.8849 0.762289 92.8849 39.3957 2.21881 0.762289 2.21881 -14.7184 GPRESSAVG: 43627000 4.53769 91.4004 0.910569 92.0558 39.6236 3.08971 1.30944 0.254583 -15.5483 TIMING: 43627000 CPU: 22097.6, 0.00893581/step Wall: 22097.6, 0.00893581/step, 15.8189 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43627000 1875.5043 10476.7862 6874.6855 87.4516 -67866.4859 -500.6550 0.0000 0.0000 22004.7841 -27047.9292 310.9607 -49052.7132 -26869.9971 310.8698 -193.6525 -206.9960 311468.4812 9.3645 9.5377 PRESSURE: 43627500 -96.7948 -40.4175 -112.992 -40.4175 -243.55 -226.538 -112.992 -226.538 350.605 GPRESSURE: 43627500 5.60835 10.702 -120.179 -51.091 -206.863 -289.47 -135.075 -267.993 213.078 PRESSAVG: 43627500 -53.5329 -6.73075 38.2376 -6.73075 13.2364 -57.2824 38.2376 -57.2824 5.0386 GPRESSAVG: 43627500 -54.1314 -7.0095 37.9071 -6.51927 15.1017 -57.7449 36.642 -56.556 4.00165 TIMING: 43627500 CPU: 22102, 0.00890332/step Wall: 22102, 0.00890333/step, 15.7601 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43627500 1920.4551 10288.7289 6906.5582 97.2297 -67298.0384 -717.6691 0.0000 0.0000 22062.3485 -26740.3871 311.7742 -48802.7356 -26564.4957 312.2582 3.4202 3.9411 311800.6818 -11.7527 -11.6760 LDB: ============= START OF LOAD BALANCING ============== 22105.8 LDB: ============== END OF LOAD BALANCING =============== 22105.8 LDB: =============== DONE WITH MIGRATION ================ 22105.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22106.1 LDB: Largest compute 104 load 0.038988 is 12.9% of average load 0.301131 LDB: Average compute 0.011372 is 3.8% of average load 0.301131 LDB: TIME 22106.1 LOAD: AVG 0.301131 MAX 0.323594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22106.1 LOAD: AVG 0.301131 MAX 0.323594 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22106.1 LOAD: AVG 0.301131 MAX 0.319061 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22106.1 LDB: =============== DONE WITH MIGRATION ================ 22106.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43628000 538.408 82.6754 59.3853 82.6754 -475.81 -372.497 59.3853 -372.497 -344.012 GPRESSURE: 43628000 549.291 -7.55641 -91.2542 88.8178 -398.025 -201.757 242.052 -245.22 -364.666 PRESSAVG: 43628000 -26.5705 19.7627 8.87866 19.7627 -6.95633 32.8153 8.87866 32.8153 4.81859 GPRESSAVG: 43628000 -25.0689 21.4938 6.09234 19.5632 -8.1418 32.9225 9.50481 33.8189 4.95468 TIMING: 43628000 CPU: 22106.5, 0.00892123/step Wall: 22106.5, 0.00892123/step, 15.7906 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43628000 1880.6786 10390.3581 6895.5895 79.6508 -67384.3164 -699.4287 0.0000 0.0000 21817.4122 -27020.0559 308.3129 -48837.4681 -26856.5797 311.4938 -93.8047 -71.1334 311421.1905 -9.5694 -9.4187 PRESSURE: 43628500 597.345 293.941 -163.65 293.941 1055.4 300.385 -163.65 300.385 245.801 GPRESSURE: 43628500 746.949 439.339 -238.244 403.116 901.823 289.122 -61.9563 357.735 260.318 PRESSAVG: 43628500 16.7787 -9.55137 70.4834 -9.55137 24.0862 29.2448 70.4834 29.2448 -15.4662 GPRESSAVG: 43628500 17.8008 -8.83737 71.6518 -7.84623 24.9552 30.3686 69.0869 30.5615 -14.3444 TIMING: 43628500 CPU: 22111, 0.00890054/step Wall: 22111, 0.00890055/step, 15.7527 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43628500 1878.3872 10272.0454 6877.3395 98.2779 -68052.9584 -307.4450 0.0000 0.0000 22037.4174 -27196.9360 311.4219 -49234.3534 -27028.2249 310.9510 632.8500 636.3634 310884.2767 8.4662 9.4705 PRESSURE: 43629000 264.293 -288.721 -229.063 -288.721 -518.227 -260.505 -229.063 -260.505 65.633 GPRESSURE: 43629000 286.447 -171.122 -121.593 -158.158 -324.093 -282.338 -14.5274 -324.445 -57.5406 PRESSAVG: 43629000 1.30566 43.9881 -39.4896 43.9881 30.0025 -26.1783 -39.4896 -26.1783 -12.0724 GPRESSAVG: 43629000 -0.396131 42.8191 -38.4313 42.3383 29.8709 -27.2328 -38.285 -23.9529 -13.3062 TIMING: 43629000 CPU: 22115.4, 0.00889623/step Wall: 22115.4, 0.00889623/step, 15.7439 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43629000 1881.5317 10321.0803 6780.4296 86.2255 -67546.5262 -582.5399 0.0000 0.0000 21869.7634 -27190.0356 309.0527 -49059.7989 -27018.5622 310.7785 -62.7667 -31.7289 311428.0423 6.4119 5.3895 LDB: ============= START OF LOAD BALANCING ============== 22120 LDB: ============== END OF LOAD BALANCING =============== 22120 LDB: =============== DONE WITH MIGRATION ================ 22120 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22120.4 LDB: Largest compute 143 load 0.039565 is 13.2% of average load 0.300065 LDB: Average compute 0.011323 is 3.8% of average load 0.300065 LDB: TIME 22120.4 LOAD: AVG 0.300065 MAX 0.323731 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22120.4 LOAD: AVG 0.300065 MAX 0.323731 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22120.4 LOAD: AVG 0.300065 MAX 0.318049 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22120.4 LDB: =============== DONE WITH MIGRATION ================ 22120.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43629500 114.588 83.5277 -504.625 83.5277 622.32 -333.735 -504.625 -333.735 316.999 GPRESSURE: 43629500 150.385 226.28 -414.102 85.6999 695.336 -236.539 -376.242 -168.764 264.111 PRESSAVG: 43629500 -37.7631 -35.4483 -48.4389 -35.4483 21.3584 -24.9406 -48.4389 -24.9406 14.3159 GPRESSAVG: 43629500 -38.3618 -37.2648 -47.7315 -32.4925 19.4591 -23.5813 -47.7445 -25.0532 14.3195 TIMING: 43629500 CPU: 22119.9, 0.00891779/step Wall: 22119.9, 0.00891779/step, 15.7808 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43629500 1878.5367 10380.5992 6908.6208 78.4027 -67732.7704 -605.8742 0.0000 0.0000 21997.0138 -27095.4714 310.8509 -49092.4852 -26928.1265 310.3963 351.3024 369.9441 310914.3932 -0.6963 -1.5277 WRITING COORDINATES TO DCD FILE AT STEP 43630000 WRITING COORDINATES TO RESTART FILE AT STEP 43630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43630000 -115.537 403.147 -78.7623 403.147 282.636 -268.484 -78.7623 -268.484 -71.8518 GPRESSURE: 43630000 -51.9276 404.452 65.1652 462.556 222.817 -301.715 -114.661 -120.407 -23.8591 PRESSAVG: 43630000 -0.899415 -18.9826 -25.2194 -18.9826 1.01971 -91.6845 -25.2194 -91.6845 23.9238 GPRESSAVG: 43630000 -0.848932 -20.3365 -23.2452 -19.6356 -0.204626 -91.9863 -23.3563 -91.7254 23.6557 TIMING: 43630000 CPU: 22124.3, 0.00895952/step Wall: 22124.3, 0.00895952/step, 15.8534 hours remaining, 3726.210938 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: 43630000 1902.0323 10315.8569 6894.7895 79.3998 -67836.3415 -493.0731 0.0000 0.0000 22101.1857 -27036.1504 312.3230 -49137.3361 -26865.0372 310.5114 31.7490 49.0100 310318.3295 8.0147 7.5340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43630000 PRESSURE: 43630500 288.599 -174.106 16.5983 -174.106 187.512 -13.0815 16.5983 -13.0815 -269.272 GPRESSURE: 43630500 355.815 -135.838 46.9355 -260.003 109.317 -2.8654 -6.33835 -215.924 -204.023 PRESSAVG: 43630500 -5.15481 -62.9205 26.5342 -62.9205 -66.3344 50.5155 26.5342 50.5155 -16.5624 GPRESSAVG: 43630500 -6.54359 -63.1196 26.6667 -61.0037 -66.6094 47.6445 27.1505 49.2383 -16.6887 TIMING: 43630500 CPU: 22128.8, 0.00890074/step Wall: 22128.8, 0.00890074/step, 15.7481 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43630500 1902.6485 10504.2409 6848.4294 77.5964 -67752.0593 -543.0194 0.0000 0.0000 21942.6726 -27019.4908 310.0830 -48962.1634 -26847.8678 311.3940 68.9461 87.0362 311569.1982 -29.3505 -29.9472 LDB: ============= START OF LOAD BALANCING ============== 22134.3 LDB: ============== END OF LOAD BALANCING =============== 22134.3 LDB: =============== DONE WITH MIGRATION ================ 22134.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22134.7 LDB: Largest compute 98 load 0.038597 is 12.8% of average load 0.301316 LDB: Average compute 0.011400 is 3.8% of average load 0.301316 LDB: TIME 22134.7 LOAD: AVG 0.301316 MAX 0.332036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22134.7 LOAD: AVG 0.301316 MAX 0.332036 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22134.7 LOAD: AVG 0.301316 MAX 0.319156 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22134.7 LDB: =============== DONE WITH MIGRATION ================ 22134.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43631000 -124.807 130.787 -317.653 130.787 -73.4336 384.092 -317.653 384.092 -98.1253 GPRESSURE: 43631000 11.1584 220.964 -211.251 113.555 -135.124 271.618 -317.015 511.046 -106.659 PRESSAVG: 43631000 13.5768 -44.8176 36.6514 -44.8176 39.2819 -2.90381 36.6514 -2.90381 8.07981 GPRESSAVG: 43631000 13.4884 -44.7572 37.9839 -44.0529 39.6202 -3.1801 37.6018 -0.898109 8.90009 TIMING: 43631000 CPU: 22133.3, 0.00898248/step Wall: 22133.3, 0.00898248/step, 15.8915 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43631000 1888.0410 10322.4034 6830.2282 87.2812 -67589.6174 -643.8454 0.0000 0.0000 22020.5913 -27084.9176 311.1841 -49105.5090 -26905.0535 310.8654 -98.7886 -76.8749 309681.3370 20.3128 20.6696 PRESSURE: 43631500 -340.473 -282.292 -110.776 -282.292 409.447 -100.989 -110.776 -100.989 -382.448 GPRESSURE: 43631500 -323.893 -335.807 -44.0473 -112.856 439.365 12.2876 -254.835 -14.268 -320.348 PRESSAVG: 43631500 58.2918 31.0358 -61.5833 31.0358 -51.4846 55.2794 -61.5833 55.2794 -20.6874 GPRESSAVG: 43631500 58.3327 33.0589 -62.0693 30.2005 -50.0538 56.386 -62.4001 56.1952 -23.9586 TIMING: 43631500 CPU: 22137.8, 0.00895071/step Wall: 22137.8, 0.00895071/step, 15.8341 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43631500 1891.9117 10360.1920 6874.8539 81.0583 -67369.1489 -845.1292 0.0000 0.0000 22054.2194 -26952.0427 311.6593 -49006.2621 -26779.1391 310.5536 -104.4914 -68.2921 311082.9154 -4.6268 -5.2266 PRESSURE: 43632000 37.5709 48.145 318.64 48.145 -30.8461 38.8303 318.64 38.8303 -279.297 GPRESSURE: 43632000 -79.2119 -5.74134 232.867 -14.5112 103.706 117.7 267.976 -5.445 -212.525 PRESSAVG: 43632000 2.68435 27.5243 65.1901 27.5243 19.8034 12.1597 65.1901 12.1597 15.6531 GPRESSAVG: 43632000 1.60421 27.7003 65.0903 28.5866 18.8324 12.0195 66.2894 12.5926 17.2863 TIMING: 43632000 CPU: 22142.2, 0.00889915/step Wall: 22142.2, 0.00889915/step, 15.7416 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43632000 1907.9995 10279.2735 6913.5787 66.9305 -67601.6935 -709.5814 0.0000 0.0000 22027.0140 -27116.4786 311.2749 -49143.4926 -26939.5073 310.9447 -90.8575 -62.6767 310885.5080 12.7136 12.5743 PRESSURE: 43632500 340.557 84.4147 -233.622 84.4147 302.016 -213.477 -233.622 -213.477 -152.632 GPRESSURE: 43632500 415.554 218.315 -174.865 240.145 166.6 -152.512 -112.047 -236.735 -45.1455 PRESSAVG: 43632500 -63.6437 10.9325 30.4541 10.9325 32.1371 36.2956 30.4541 36.2956 -5.79113 GPRESSAVG: 43632500 -61.7265 9.86757 31.3289 11.1765 30.9673 36.8104 28.9453 37.2488 -6.4345 TIMING: 43632500 CPU: 22146.7, 0.00892165/step Wall: 22146.7, 0.00892165/step, 15.7802 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43632500 1867.9598 10314.6092 6867.2839 78.1997 -67950.1376 -432.0033 0.0000 0.0000 22113.3843 -27140.7041 312.4954 -49254.0884 -26969.9906 310.2605 163.3135 179.0030 310387.6718 -12.4326 -12.3979 LDB: ============= START OF LOAD BALANCING ============== 22148.6 LDB: ============== END OF LOAD BALANCING =============== 22148.6 LDB: =============== DONE WITH MIGRATION ================ 22148.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22149 LDB: Largest compute 2600 load 0.036906 is 12.3% of average load 0.300813 LDB: Average compute 0.011351 is 3.8% of average load 0.300813 LDB: TIME 22149 LOAD: AVG 0.300813 MAX 0.318771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22149 LOAD: AVG 0.300813 MAX 0.318771 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22149 LOAD: AVG 0.300813 MAX 0.318771 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22149 LDB: =============== DONE WITH MIGRATION ================ 22149 Info: useSync: 1 useProxySync: 0 PRESSURE: 43633000 264.825 -69.8011 209.704 -69.8011 67.9819 -147.824 209.704 -147.824 5.444 GPRESSURE: 43633000 284.001 -102.663 275.046 -19.9073 -35.44 -76.621 77.3225 -57.9536 70.3736 PRESSAVG: 43633000 21.1289 -42.2947 15.9523 -42.2947 10.4071 -0.541828 15.9523 -0.541828 14.9647 GPRESSAVG: 43633000 20.5903 -39.9582 16.0279 -44.48 14.4641 -2.40212 16.7581 -1.55982 13.9742 TIMING: 43633000 CPU: 22151.2, 0.00898987/step Wall: 22151.2, 0.00898987/step, 15.8996 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43633000 1831.0208 10414.5417 6884.2202 88.4150 -67931.4845 -606.2793 0.0000 0.0000 21801.7079 -27517.8582 308.0909 -49319.5660 -27342.6397 310.0027 112.7502 106.3117 310453.4772 15.5003 16.3429 PRESSURE: 43633500 226.19 -79.3223 -158.17 -79.3223 -8.7564 9.03135 -158.17 9.03135 -243.692 GPRESSURE: 43633500 171.915 -178.918 -133.193 -93.1378 46.0228 65.861 -92.7195 -192.519 -145.319 PRESSAVG: 43633500 34.2813 -12.5844 -22.3721 -12.5844 -55.8254 8.95257 -22.3721 8.95257 -6.49942 GPRESSAVG: 43633500 33.1771 -13.4694 -20.8841 -15.4714 -55.9945 8.07608 -22.5808 9.04118 -5.93658 TIMING: 43633500 CPU: 22155.6, 0.00896471/step Wall: 22155.6, 0.00896471/step, 15.8538 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43633500 1812.9711 10217.9926 6925.4272 74.1610 -67889.0074 -585.8043 0.0000 0.0000 21897.4984 -27546.7613 309.4446 -49444.2597 -27368.6994 309.3300 -8.7529 24.2064 311305.2362 -9.3478 -9.5847 PRESSURE: 43634000 -559.504 314.311 -142.889 314.311 -429.591 180.422 -142.889 180.422 337.298 GPRESSURE: 43634000 -597.152 153.113 -77.3886 368.58 -450.784 33.5034 -200.285 265.834 378.565 PRESSAVG: 43634000 17.9203 43.2525 57.2714 43.2525 -27.6367 -16.1237 57.2714 -16.1237 14.3057 GPRESSAVG: 43634000 18.9096 43.9667 57.109 43.5901 -27.9465 -16.7109 55.8029 -15.8945 12.7051 TIMING: 43634000 CPU: 22160.1, 0.00896693/step Wall: 22160.1, 0.00896693/step, 15.8565 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43634000 1841.1510 10362.1679 6877.6424 79.9538 -67743.6670 -625.8569 0.0000 0.0000 21811.1804 -27397.4284 308.2248 -49208.6088 -27228.8203 308.3949 -217.2655 -223.1236 312043.5965 1.5298 1.2227 LDB: ============= START OF LOAD BALANCING ============== 22163 LDB: ============== END OF LOAD BALANCING =============== 22163 LDB: =============== DONE WITH MIGRATION ================ 22163 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22163.3 LDB: Largest compute 2600 load 0.038892 is 13.0% of average load 0.299943 LDB: Average compute 0.011302 is 3.8% of average load 0.299943 LDB: TIME 22163.3 LOAD: AVG 0.299943 MAX 0.326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22163.3 LOAD: AVG 0.299943 MAX 0.326 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22163.3 LOAD: AVG 0.299943 MAX 0.316517 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22163.3 LDB: =============== DONE WITH MIGRATION ================ 22163.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43634500 367.135 325.123 86.0421 325.123 46.0897 -66.9121 86.0421 -66.9121 45.8477 GPRESSURE: 43634500 479.561 378.996 31.4014 323.587 136.513 -199.395 111.927 -166.165 -110.486 PRESSAVG: 43634500 -7.29354 88.9685 -39.0473 88.9685 -27.9859 13.2386 -39.0473 13.2386 30.6582 GPRESSAVG: 43634500 -8.38168 87.5175 -41.8267 88.6984 -27.0685 13.5542 -35.9994 15.017 31.8294 TIMING: 43634500 CPU: 22164.6, 0.00889485/step Wall: 22164.6, 0.00889485/step, 15.7278 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43634500 1848.2425 10316.3601 6831.1844 85.0520 -68061.8258 -415.9450 0.0000 0.0000 21949.4075 -27447.5243 310.1782 -49396.9317 -27273.6550 308.5719 153.0240 168.5291 311448.6334 -1.5404 -1.2069 WRITING COORDINATES TO DCD FILE AT STEP 43635000 WRITING COORDINATES TO RESTART FILE AT STEP 43635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43635000 -178.602 -78.4031 72.8308 -78.4031 -178.912 -144.928 72.8308 -144.928 -282.901 GPRESSURE: 43635000 -113.423 -141.454 121.711 -128.205 -191.052 -100.273 117.12 -117.927 -254.427 PRESSAVG: 43635000 -55.6988 101.908 9.8417 101.908 29.3857 4.22063 9.8417 4.22063 -44.2085 GPRESSAVG: 43635000 -55.0837 103.106 10.4765 100.85 28.5001 3.36351 11.3072 2.0431 -43.8161 TIMING: 43635000 CPU: 22169, 0.00887914/step Wall: 22169, 0.00887914/step, 15.6988 hours remaining, 3726.210938 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: 43635000 1873.8314 10356.3883 6859.1118 83.0488 -67676.5212 -580.1274 0.0000 0.0000 22093.5132 -26990.7551 312.2146 -49084.2683 -26824.2564 309.4331 -213.4718 -186.3007 311313.7234 -23.5072 -23.4666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43635000 PRESSURE: 43635500 -335.796 36.8295 97.7937 36.8295 375.028 -25.3286 97.7937 -25.3286 19.7718 GPRESSURE: 43635500 -266.625 135.712 94.3349 -78.1941 286.682 -188.404 7.46633 -96.6617 -2.90437 PRESSAVG: 43635500 -22.8282 65.0698 -37.0229 65.0698 -1.33633 -46.5252 -37.0229 -46.5252 28.1135 GPRESSAVG: 43635500 -20.7667 63.3673 -35.9222 63.3095 -3.75516 -48.147 -36.7115 -45.4088 27.6313 TIMING: 43635500 CPU: 22173.5, 0.00905129/step Wall: 22173.5, 0.00905129/step, 16.0019 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43635500 1865.3080 10397.9092 6911.1529 88.9463 -67244.8570 -778.8441 0.0000 0.0000 21857.8638 -26902.5209 308.8845 -48760.3847 -26733.8855 311.9805 19.6680 5.7173 313437.3605 1.3163 1.0365 LDB: ============= START OF LOAD BALANCING ============== 22177.3 LDB: ============== END OF LOAD BALANCING =============== 22177.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22177.3 LDB: ============= START OF LOAD BALANCING ============== 22177.7 LDB: Largest compute 2505 load 0.038899 is 13.0% of average load 0.300254 LDB: Average compute 0.011292 is 3.8% of average load 0.300254 LDB: TIME 22177.7 LOAD: AVG 0.300254 MAX 0.323623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22177.7 LOAD: AVG 0.300254 MAX 0.323623 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22177.7 LOAD: AVG 0.300254 MAX 0.317579 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22177.7 LDB: =============== DONE WITH MIGRATION ================ 22177.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43636000 -302.525 -65.7777 163.869 -65.7777 -110.785 158.047 163.869 158.047 -71.3345 GPRESSURE: 43636000 -326.51 -157.219 93.4004 -42.9659 25.0268 322.116 109.159 85.9574 -66.9611 PRESSAVG: 43636000 35.6757 -31.6956 24.3334 -31.6956 4.94116 -31.2753 24.3334 -31.2753 24.4539 GPRESSAVG: 43636000 34.8662 -31.2414 23.8944 -31.097 5.97122 -31.0431 23.0301 -34.1427 21.3607 TIMING: 43636000 CPU: 22178, 0.00901062/step Wall: 22178, 0.00901062/step, 15.9288 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43636000 1907.7106 10398.0672 6906.7948 77.6360 -67544.0922 -562.0052 0.0000 0.0000 22090.1271 -26725.7615 312.1667 -48815.8887 -26554.7145 311.7300 -161.5481 -122.8148 311680.9772 21.6902 20.7327 PRESSURE: 43636500 -151.969 17.7533 -505.754 17.7533 -226.778 624.975 -505.754 624.975 -416.324 GPRESSURE: 43636500 -162.113 -130.312 -529.346 38.1863 -145.131 655.204 -453.453 497.376 -443.232 PRESSAVG: 43636500 -95.5802 -10.4841 -5.34454 -10.4841 44.5863 -13.9577 -5.34454 -13.9577 -20.1803 GPRESSAVG: 43636500 -94.7673 -14.8673 -4.58084 -10.436 44.332 -14.9439 -3.98735 -14.2768 -18.7938 TIMING: 43636500 CPU: 22182.5, 0.00896965/step Wall: 22182.5, 0.00896965/step, 15.8551 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43636500 1874.2272 10512.0166 6922.8277 72.4437 -67756.8455 -603.1242 0.0000 0.0000 22095.2669 -26883.1876 312.2394 -48978.4545 -26710.1267 311.9050 -265.0237 -250.1591 310441.4942 -23.7247 -23.0764 PRESSURE: 43637000 144.886 24.6432 211.336 24.6432 12.3543 447.748 211.336 447.748 327.762 GPRESSURE: 43637000 158.3 243.297 193.878 -94.7293 63.8087 569.106 120.488 401.926 323.108 PRESSAVG: 43637000 59.5832 8.50757 9.79409 8.50757 -36.3944 -23.4757 9.79409 -23.4757 -31.4867 GPRESSAVG: 43637000 59.0946 13.108 10.3954 8.38466 -34.1671 -23.933 9.26625 -24.0419 -30.9458 TIMING: 43637000 CPU: 22187, 0.00895152/step Wall: 22187, 0.00895152/step, 15.8218 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43637000 1871.8632 10301.9100 6861.5715 90.2906 -67567.7917 -674.5590 0.0000 0.0000 22064.6782 -27052.0371 311.8071 -49116.7153 -26878.5339 311.4513 161.6674 181.7390 311714.5998 -2.7660 -2.0061 LDB: ============= START OF LOAD BALANCING ============== 22191.6 LDB: ============== END OF LOAD BALANCING =============== 22191.6 LDB: =============== DONE WITH MIGRATION ================ 22191.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22192 LDB: Largest compute 143 load 0.041624 is 13.9% of average load 0.300074 LDB: Average compute 0.011356 is 3.8% of average load 0.300074 LDB: TIME 22192 LOAD: AVG 0.300074 MAX 0.328265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22192 LOAD: AVG 0.300074 MAX 0.328265 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22192 LOAD: AVG 0.300074 MAX 0.31788 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22192 LDB: =============== DONE WITH MIGRATION ================ 22192 Info: useSync: 1 useProxySync: 0 PRESSURE: 43637500 -267.36 315.131 -227.73 315.131 -17.6056 117.049 -227.73 117.049 -533.29 GPRESSURE: 43637500 -122.437 120.346 -91.1277 221.543 37.472 16.775 -109.53 183.144 -600.032 PRESSAVG: 43637500 16.643 38.2608 -14.334 38.2608 0.492385 -32.8304 -14.334 -32.8304 -30.9158 GPRESSAVG: 43637500 18.9308 39.0799 -15.7033 36.485 0.55579 -31.7142 -15.1816 -33.8 -32.2207 TIMING: 43637500 CPU: 22191.5, 0.00893494/step Wall: 22191.5, 0.00893494/step, 15.7913 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43637500 1959.0344 10458.0707 6868.4053 76.9088 -67904.3910 -535.6547 0.0000 0.0000 22160.5729 -26917.0537 313.1622 -49077.6265 -26750.4980 311.6685 -272.7518 -228.3324 310936.3705 -4.5935 -4.2447 PRESSURE: 43638000 -316.54 -368.025 -122.686 -368.025 -163.92 -383.321 -122.686 -383.321 -336.718 GPRESSURE: 43638000 -173.915 -385.274 -233.988 -336.601 -151.765 -513.029 -120.429 -155.854 -403.367 PRESSAVG: 43638000 14.2247 -1.83693 -56.3771 -1.83693 11.4628 -23.1417 -56.3771 -23.1417 -1.28717 GPRESSAVG: 43638000 13.4145 -2.66855 -56.48 -0.756592 9.96087 -21.6121 -57.2503 -21.1329 0.383115 TIMING: 43638000 CPU: 22195.9, 0.0088698/step Wall: 22195.9, 0.0088698/step, 15.6749 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43638000 1853.9956 10275.3673 6894.1514 70.9045 -67568.8050 -772.0842 0.0000 0.0000 22164.9099 -27081.5604 313.2235 -49246.4704 -26911.7582 311.6805 -272.3928 -243.0161 311279.0077 8.1334 7.9195 PRESSURE: 43638500 501.244 279.258 -142.805 279.258 -327.822 -328.431 -142.805 -328.431 221.263 GPRESSURE: 43638500 380.64 195.954 -253.55 468.124 -357.185 -177.142 -105.914 -123.903 453.933 PRESSAVG: 43638500 2.8242 48.0881 -30.7389 48.0881 24.1917 -37.0016 -30.7389 -37.0016 0.329533 GPRESSAVG: 43638500 0.757362 47.4005 -31.1952 47.3737 24.0354 -36.1256 -29.8564 -36.6751 -0.371728 TIMING: 43638500 CPU: 22200.3, 0.00885553/step Wall: 22200.3, 0.00885553/step, 15.6485 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43638500 1854.8515 10299.8724 6915.6690 95.2776 -67630.8736 -600.0579 0.0000 0.0000 21818.5275 -27246.7335 308.3286 -49065.2610 -27073.2275 310.4806 131.5617 159.1293 310976.5400 9.1152 8.1403 LDB: ============= START OF LOAD BALANCING ============== 22205.8 LDB: ============== END OF LOAD BALANCING =============== 22205.8 LDB: =============== DONE WITH MIGRATION ================ 22205.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22206.2 LDB: Largest compute 280 load 0.040282 is 13.4% of average load 0.300829 LDB: Average compute 0.011369 is 3.8% of average load 0.300829 LDB: TIME 22206.2 LOAD: AVG 0.300829 MAX 0.321179 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22206.2 LOAD: AVG 0.300829 MAX 0.321179 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22206.2 LOAD: AVG 0.300829 MAX 0.318127 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22206.2 LDB: =============== DONE WITH MIGRATION ================ 22206.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43639000 335.018 131.127 -59.2925 131.127 305.378 9.76311 -59.2925 9.76311 6.34372 GPRESSURE: 43639000 361.784 142.239 -105.207 143.125 423.237 -68.843 103.72 267.365 -56.2172 PRESSAVG: 43639000 16.8938 59.4592 10.6972 59.4592 28.1856 51.9082 10.6972 51.9082 3.41113 GPRESSAVG: 43639000 16.6592 58.4487 10.7044 62.3176 27.7074 50.8642 8.95996 52.0413 2.60871 TIMING: 43639000 CPU: 22204.8, 0.00887085/step Wall: 22204.8, 0.00887085/step, 15.6743 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43639000 1876.6222 10301.5879 6889.4963 87.0007 -67825.9957 -531.5807 0.0000 0.0000 21896.7866 -27306.0827 309.4345 -49202.8693 -27124.4361 310.6240 215.5797 242.9348 310657.2944 16.1635 15.6584 PRESSURE: 43639500 -822.036 1.02898 -149.783 1.02898 -820.136 -130.127 -149.783 -130.127 -862.767 GPRESSURE: 43639500 -774.253 -138.516 -138.881 -137.778 -838.045 -102.061 -150.591 -53.0119 -881.525 PRESSAVG: 43639500 -11.0851 100.069 36.2115 100.069 -13.8461 9.8695 36.2115 9.8695 -49.5447 GPRESSAVG: 43639500 -9.99385 102.881 34.6847 100.042 -14.423 10.9199 36.144 10.7368 -48.8373 TIMING: 43639500 CPU: 22209.2, 0.00886521/step Wall: 22209.2, 0.00886521/step, 15.6631 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43639500 1871.7660 10332.8114 6901.0963 70.6425 -67628.4758 -741.8624 0.0000 0.0000 22002.8168 -27191.2053 310.9329 -49194.0220 -27015.5534 309.3375 -834.9800 -831.2745 311687.7960 -24.8253 -24.4180 WRITING COORDINATES TO DCD FILE AT STEP 43640000 WRITING COORDINATES TO RESTART FILE AT STEP 43640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43640000 10.9672 247.45 -211.305 247.45 -585.193 59.3382 -211.305 59.3382 -448.449 GPRESSURE: 43640000 -124.897 126.919 -190.648 220.483 -636.769 84.2199 -320.321 171.015 -226.024 PRESSAVG: 43640000 -5.65728 20.3536 -7.30256 20.3536 -8.04221 -23.5958 -7.30256 -23.5958 28.9819 GPRESSAVG: 43640000 -4.7005 20.0967 -6.88215 20.5036 -7.19501 -22.8199 -8.8303 -24.3224 29.8539 TIMING: 43640000 CPU: 22213.6, 0.00888366/step Wall: 22213.6, 0.00888366/step, 15.6945 hours remaining, 3726.210938 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: 43640000 1834.5921 10369.6518 6913.1615 76.1142 -67722.6068 -672.7446 0.0000 0.0000 21691.4487 -27510.3830 306.5328 -49201.8318 -27345.3450 308.7641 -340.8918 -329.2301 310856.7706 5.0941 5.9861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43640000 PRESSURE: 43640500 -39.4161 637.539 -261.42 637.539 52.6744 341.39 -261.42 341.39 113.213 GPRESSURE: 43640500 -93.5565 670.489 -374.582 781.142 167.499 292.957 -183.422 190.493 -1.13391 PRESSAVG: 43640500 64.1616 37.9267 43.0785 37.9267 -44.1234 19.0214 43.0785 19.0214 14.8885 GPRESSAVG: 43640500 65.6416 34.681 43.0764 37.5984 -43.075 19.7207 44.0551 16.894 13.0117 TIMING: 43640500 CPU: 22218.1, 0.00891715/step Wall: 22218.1, 0.00891715/step, 15.7524 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43640500 1843.0980 10212.9993 6833.7988 79.7814 -67693.9227 -628.5365 0.0000 0.0000 21787.5321 -27565.2495 307.8906 -49352.7816 -27394.3036 308.2233 42.1572 24.2696 309263.1875 11.6422 11.8594 LDB: ============= START OF LOAD BALANCING ============== 22220 LDB: ============== END OF LOAD BALANCING =============== 22220 LDB: =============== DONE WITH MIGRATION ================ 22220.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22220.4 LDB: Largest compute 143 load 0.037116 is 12.3% of average load 0.301655 LDB: Average compute 0.011377 is 3.8% of average load 0.301655 LDB: TIME 22220.4 LOAD: AVG 0.301655 MAX 0.324624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22220.4 LOAD: AVG 0.301655 MAX 0.324624 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22220.4 LOAD: AVG 0.301655 MAX 0.319443 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22220.4 LDB: =============== DONE WITH MIGRATION ================ 22220.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43641000 -384.782 111.951 52.8954 111.951 -34.9301 -175.153 52.8954 -175.153 410.185 GPRESSURE: 43641000 -207.296 121.321 21.9409 198.087 -203.026 -63.4523 118.755 -274.816 477.424 PRESSAVG: 43641000 84.8909 56.8535 13.3143 56.8535 -19.6329 42.3487 13.3143 42.3487 13.4727 GPRESSAVG: 43641000 83.4833 57.076 16.6622 57.048 -19.9115 44.7831 13.5407 42.4503 14.7738 TIMING: 43641000 CPU: 22222.6, 0.008973/step Wall: 22222.6, 0.008973/step, 15.8498 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43641000 1860.0276 10408.6741 6847.5407 84.3167 -67653.8496 -750.4485 0.0000 0.0000 21795.9728 -27407.7661 308.0099 -49203.7389 -27240.7198 309.0873 -3.1755 22.3674 309820.8435 26.2436 26.1152 PRESSURE: 43641500 6.2175 209.908 -546.22 209.908 -229.273 549.336 -546.22 549.336 69.6218 GPRESSURE: 43641500 141.416 79.5727 -484.096 189.259 -257.772 500.48 -408.262 465.488 -3.67227 PRESSAVG: 43641500 40.1669 39.4265 4.98423 39.4265 -14.8425 15.9243 4.98423 15.9243 -4.90396 GPRESSAVG: 43641500 42.9554 40.7266 3.62961 39.4358 -16.2311 15.2022 4.15147 15.7411 -5.94537 TIMING: 43641500 CPU: 22227, 0.00889299/step Wall: 22227, 0.00889299/step, 15.7073 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43641500 1862.1622 10214.4464 6839.2538 88.0412 -67582.6125 -802.7206 0.0000 0.0000 21963.7510 -27417.6785 310.3809 -49381.4295 -27241.4741 309.4208 -51.1445 -40.0092 311388.5213 6.8068 6.9263 PRESSURE: 43642000 255.677 313.315 -435.655 313.315 332.134 -202.99 -435.655 -202.99 32.0001 GPRESSURE: 43642000 169.613 410.703 -264.701 284.945 414.349 -146.985 -478.212 -101.377 63.5513 PRESSAVG: 43642000 77.6179 4.99534 -38.7629 4.99534 -73.9302 -21.743 -38.7629 -21.743 2.19221 GPRESSAVG: 43642000 75.1585 6.49241 -38.1397 4.69109 -73.9662 -21.3715 -39.1578 -20.8622 2.78349 TIMING: 43642000 CPU: 22231.5, 0.00898964/step Wall: 22231.5, 0.00898964/step, 15.8767 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43642000 1915.4985 10389.3429 6907.7082 87.7754 -67848.7763 -526.5090 0.0000 0.0000 21931.9402 -27143.0202 309.9313 -49074.9604 -26966.8561 309.4077 206.6038 215.8378 310258.1695 1.9599 1.3253 LDB: ============= START OF LOAD BALANCING ============== 22234.4 LDB: ============== END OF LOAD BALANCING =============== 22234.4 LDB: =============== DONE WITH MIGRATION ================ 22234.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22234.7 LDB: Largest compute 93 load 0.036773 is 12.2% of average load 0.300976 LDB: Average compute 0.011342 is 3.8% of average load 0.300976 LDB: TIME 22234.7 LOAD: AVG 0.300976 MAX 0.319701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22234.7 LOAD: AVG 0.300976 MAX 0.319701 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22234.7 LOAD: AVG 0.300976 MAX 0.318398 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22234.7 LDB: =============== DONE WITH MIGRATION ================ 22234.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43642500 -35.5711 -17.6696 -263.592 -17.6696 140.827 -45.4333 -263.592 -45.4333 -30.361 GPRESSURE: 43642500 -199.689 156.548 -184.769 -73.1963 182.694 -137.327 -86.6091 90.9695 127.752 PRESSAVG: 43642500 -28.9037 -15.0467 -17.34 -15.0467 -39.3531 -17.6441 -17.34 -17.6441 -19.3704 GPRESSAVG: 43642500 -27.2871 -15.6757 -15.75 -12.6083 -39.021 -17.4006 -17.9137 -16.7725 -17.9016 TIMING: 43642500 CPU: 22236, 0.00889294/step Wall: 22236, 0.00889294/step, 15.7047 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43642500 1875.4757 10398.8931 6909.4766 78.1226 -67583.5005 -804.0994 0.0000 0.0000 21995.2066 -27130.4253 310.8254 -49125.6319 -26951.8518 311.5459 24.9648 36.9190 311118.7830 -29.2091 -28.0699 PRESSURE: 43643000 -508.595 -174.259 93.1002 -174.259 -496.512 -268.537 93.1002 -268.537 -1229.7 GPRESSURE: 43643000 -385.736 0.202554 186.208 -141.077 -535.61 -209.709 -85.4435 -207.828 -1216.78 PRESSAVG: 43643000 41.1414 11.6971 -43.5859 11.6971 -14.1688 36.13 -43.5859 36.13 5.73989 GPRESSAVG: 43643000 41.0007 10.565 -45.1588 11.1273 -13.6691 34.8518 -40.968 33.3694 6.99293 TIMING: 43643000 CPU: 22240.4, 0.0088923/step Wall: 22240.4, 0.0088923/step, 15.7023 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43643000 1873.2676 10369.1090 6907.1151 83.4822 -67697.3497 -655.8953 0.0000 0.0000 21929.4005 -27190.8706 309.8954 -49120.2711 -27015.6803 311.2521 -744.9353 -712.7079 312722.8614 10.9042 11.4415 PRESSURE: 43643500 -357.145 75.7192 -204.442 75.7192 -427.651 -104.259 -204.442 -104.259 -550.469 GPRESSURE: 43643500 -557.39 33.9623 -134.645 120.86 -218.25 27.5067 -130.021 -17.8701 -526.495 PRESSAVG: 43643500 -2.68692 18.2623 -21.692 18.2623 -47.7133 23.3214 -21.692 23.3214 -4.39058 GPRESSAVG: 43643500 -2.06773 18.9831 -22.7606 16.7375 -46.9599 23.1978 -21.29 24.73 -3.59418 TIMING: 43643500 CPU: 22244.8, 0.00882271/step Wall: 22244.8, 0.00882271/step, 15.5782 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43643500 1912.2933 10338.5057 6954.8861 84.5590 -68141.3296 -288.1171 0.0000 0.0000 21848.9852 -27290.2174 308.7590 -49139.2026 -27121.6113 309.5326 -445.0882 -434.0448 313048.1297 -18.2636 -17.5406 LDB: ============= START OF LOAD BALANCING ============== 22248.6 LDB: ============== END OF LOAD BALANCING =============== 22248.6 LDB: =============== DONE WITH MIGRATION ================ 22248.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22248.9 LDB: Largest compute 143 load 0.039946 is 13.3% of average load 0.300775 LDB: Average compute 0.011329 is 3.8% of average load 0.300775 LDB: TIME 22248.9 LOAD: AVG 0.300775 MAX 0.327129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22248.9 LOAD: AVG 0.300775 MAX 0.327129 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22248.9 LOAD: AVG 0.300775 MAX 0.318631 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22248.9 LDB: =============== DONE WITH MIGRATION ================ 22248.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43644000 239.668 -8.45736 264.572 -8.45736 -748.676 96.5216 264.572 96.5216 -201.242 GPRESSURE: 43644000 247.747 -105.949 154.939 -39.9215 -729.973 -7.10281 232.517 -1.79639 -98.5068 PRESSAVG: 43644000 -32.1333 -5.61487 -6.1059 -5.61487 59.1748 9.22716 -6.1059 9.22716 3.32339 GPRESSAVG: 43644000 -33.7926 -5.91208 -6.25403 -6.38033 60.737 9.16629 -8.48724 8.49259 2.64671 TIMING: 43644000 CPU: 22249.3, 0.00886483/step Wall: 22249.3, 0.00886483/step, 15.6513 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43644000 1887.5366 10308.0284 6857.1355 94.9389 -67968.9348 -571.0452 0.0000 0.0000 21908.2149 -27484.1257 309.5960 -49392.3406 -27302.0303 309.1633 -236.7500 -193.5774 311767.7992 10.1216 9.8637 PRESSURE: 43644500 319.275 -87.1142 -167.191 -87.1142 -86.0623 -7.52447 -167.191 -7.52447 -537.27 GPRESSURE: 43644500 342.213 130.025 -213.282 -191.592 -1.76623 -57.4197 -69.3597 -133.671 -494.908 PRESSAVG: 43644500 0.478421 8.60503 24.9159 8.60503 -0.609901 -41.3553 24.9159 -41.3553 -10.2544 GPRESSAVG: 43644500 -0.861396 8.03487 25.8397 9.32467 -2.00793 -42.7843 23.827 -39.2467 -7.32681 TIMING: 43644500 CPU: 22253.7, 0.00885713/step Wall: 22253.7, 0.00885713/step, 15.6365 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43644500 1939.6295 10316.4047 6864.7173 76.8285 -67804.9160 -628.6678 0.0000 0.0000 22134.0676 -27101.9362 312.7877 -49236.0038 -26924.5122 310.0095 -101.3523 -51.4870 312123.7533 -3.4620 -3.3987 WRITING COORDINATES TO DCD FILE AT STEP 43645000 WRITING COORDINATES TO RESTART FILE AT STEP 43645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43645000 441.442 128.895 -88.7922 128.895 0.0808254 127.944 -88.7922 127.944 -436.664 GPRESSURE: 43645000 376.824 -102.365 -112.139 125.784 104.561 227.383 -12.2845 241.101 -411.304 PRESSAVG: 43645000 -37.9833 -23.1662 -44.1915 -23.1662 -28.4793 22.8503 -44.1915 22.8503 51.708 GPRESSAVG: 43645000 -38.6825 -25.4527 -42.6782 -23.6339 -30.0581 25.4595 -46.7252 20.3818 52.4938 TIMING: 43645000 CPU: 22258.2, 0.00894056/step Wall: 22258.2, 0.00894056/step, 15.7826 hours remaining, 3726.210938 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: 43645000 1906.6357 10325.4031 6890.7594 91.9918 -67537.7470 -671.5604 0.0000 0.0000 21967.6031 -27026.9144 310.4353 -48994.5174 -26855.0417 311.2751 1.6198 23.3603 311630.9497 -4.9182 -5.4156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43645000 LDB: ============= START OF LOAD BALANCING ============== 22262.8 LDB: ============== END OF LOAD BALANCING =============== 22262.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22262.8 LDB: ============= START OF LOAD BALANCING ============== 22263.1 LDB: Largest compute 143 load 0.039582 is 13.2% of average load 0.300757 LDB: Average compute 0.011309 is 3.8% of average load 0.300757 LDB: TIME 22263.1 LOAD: AVG 0.300757 MAX 0.320782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22263.1 LOAD: AVG 0.300757 MAX 0.320782 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22263.1 LOAD: AVG 0.300757 MAX 0.318746 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22263.1 LDB: =============== DONE WITH MIGRATION ================ 22263.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43645500 129.592 20.1459 -163.845 20.1459 -276.099 -162.427 -163.845 -162.427 313.153 GPRESSURE: 43645500 5.13922 -88.0972 -339.147 83.4513 -101.318 -131.911 100.511 -88.8832 272.698 PRESSAVG: 43645500 26.6875 38.6559 -15.3667 38.6559 -38.024 -14.1945 -15.3667 -14.1945 14.2926 GPRESSAVG: 43645500 27.9944 38.0707 -15.8434 38.6072 -36.4466 -12.8632 -11.1309 -15.0104 13.8349 TIMING: 43645500 CPU: 22262.6, 0.00890732/step Wall: 22262.6, 0.00890732/step, 15.7227 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43645500 1833.9645 10316.2897 6890.0438 92.7381 -67343.6348 -776.0345 0.0000 0.0000 21998.8539 -26987.7793 310.8769 -48986.6332 -26818.5913 311.3889 55.5482 58.8395 313814.4093 0.9854 1.7942 PRESSURE: 43646000 -76.648 -126.304 -210.271 -126.304 -302.593 -98.2158 -210.271 -98.2158 -257.172 GPRESSURE: 43646000 -42.4396 -58.7685 -231.774 -214.739 -371.014 -101.679 -226.745 -56.0207 -170.893 PRESSAVG: 43646000 49.0319 58.4448 13.4649 58.4448 -42.1218 18.5029 13.4649 18.5029 10.3724 GPRESSAVG: 43646000 48.6921 58.667 11.6894 54.1761 -43.1597 17.1601 12.1889 18.1704 9.17814 TIMING: 43646000 CPU: 22267.1, 0.00889236/step Wall: 22267.1, 0.00889236/step, 15.695 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43646000 1861.3614 10521.6985 6884.5375 88.3808 -67857.1702 -564.1215 0.0000 0.0000 22018.3165 -27046.9969 311.1519 -49065.3134 -26871.4805 311.1626 -212.1378 -194.7824 312528.9110 5.7609 4.9035 PRESSURE: 43646500 513.984 -194.169 -306.411 -194.169 283.592 74.6793 -306.411 74.6793 303.702 GPRESSURE: 43646500 552.747 -86.1876 -289.136 48.6623 419.175 56.2221 -228.101 -5.8038 249.284 PRESSAVG: 43646500 -42.4054 1.5335 36.7987 1.5335 63.5863 -18.6778 36.7987 -18.6778 -8.48542 GPRESSAVG: 43646500 -43.3008 1.41856 36.6776 2.07122 63.6662 -19.8468 37.183 -20.3077 -8.89718 TIMING: 43646500 CPU: 22271.5, 0.00893882/step Wall: 22271.5, 0.00893882/step, 15.7758 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43646500 1867.2734 10344.6206 6816.4102 84.9984 -67854.8974 -533.1122 0.0000 0.0000 22085.6254 -27189.0817 312.1031 -49274.7071 -27015.0058 311.7043 367.0925 407.0687 309263.7611 4.2318 3.8227 LDB: ============= START OF LOAD BALANCING ============== 22277.1 LDB: ============== END OF LOAD BALANCING =============== 22277.1 LDB: =============== DONE WITH MIGRATION ================ 22277.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22277.4 LDB: Largest compute 143 load 0.039129 is 13.0% of average load 0.300645 LDB: Average compute 0.011329 is 3.8% of average load 0.300645 LDB: TIME 22277.4 LOAD: AVG 0.300645 MAX 0.324066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22277.4 LOAD: AVG 0.300645 MAX 0.324066 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22277.4 LOAD: AVG 0.300645 MAX 0.316794 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22277.4 LDB: =============== DONE WITH MIGRATION ================ 22277.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43647000 705.318 115.167 -144.792 115.167 242.756 313.46 -144.792 313.46 555.613 GPRESSURE: 43647000 734.731 119.113 -24.0737 136.994 296.066 170.701 -114.876 322.122 509.889 PRESSAVG: 43647000 -81.2126 -1.03467 54.1167 -1.03467 42.7799 5.76009 54.1167 5.76009 -2.28466 GPRESSAVG: 43647000 -82.0543 -0.11377 56.1844 -1.90743 42.5626 6.64414 56.6613 4.55752 -0.644692 TIMING: 43647000 CPU: 22276, 0.00897222/step Wall: 22276, 0.00897222/step, 15.8335 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43647000 1819.1632 10369.1548 6894.2031 85.1745 -67724.4699 -535.2604 0.0000 0.0000 22125.9686 -26966.0661 312.6732 -49092.0347 -26787.1898 310.6187 501.2293 513.5621 310326.3891 -13.5725 -13.3788 PRESSURE: 43647500 58.209 312.245 -52.0389 312.245 444.809 -140.616 -52.0389 -140.616 547.787 GPRESSURE: 43647500 -16.5718 214.987 -3.1357 257.949 657.081 -90.2808 63.6653 47.5981 455.996 PRESSAVG: 43647500 -7.21127 58.1615 65.2756 58.1615 3.33303 28.0771 65.2756 28.0771 -8.54362 GPRESSAVG: 43647500 -6.39839 56.6454 65.3569 59.1205 5.90065 28.9442 64.2466 27.5532 -9.46716 TIMING: 43647500 CPU: 22280.5, 0.00893328/step Wall: 22280.5, 0.00893328/step, 15.7635 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43647500 1865.5974 10194.4069 6886.7142 78.5464 -67697.9165 -414.0106 0.0000 0.0000 22055.8376 -27030.8247 311.6822 -49086.6623 -26848.8820 311.0296 350.2683 365.5017 311802.7070 -4.1406 -3.3216 PRESSURE: 43648000 -261.256 -245.669 -36.0311 -245.669 -106.649 50.5118 -36.0311 50.5118 213.118 GPRESSURE: 43648000 -268.404 -372.502 51.4328 -60.152 14.5511 114.953 -141.35 94.6003 153.183 PRESSAVG: 43648000 -14.7074 5.61973 -2.9583 5.61973 52.999 9.42299 -2.9583 9.42299 22.725 GPRESSAVG: 43648000 -14.2595 5.05399 -0.741689 5.8514 53.3215 8.05925 -2.6708 9.726 22.1087 TIMING: 43648000 CPU: 22285, 0.00894724/step Wall: 22285, 0.00894724/step, 15.7869 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43648000 1875.6431 10487.1834 6864.8608 90.9930 -67403.7301 -744.9491 0.0000 0.0000 22017.5493 -26812.4496 311.1411 -48829.9989 -26650.8745 311.2072 -51.5958 -33.5566 311537.2244 20.3389 20.3902 PRESSURE: 43648500 173.727 -315.754 148.119 -315.754 472.644 341.25 148.119 341.25 -488.927 GPRESSURE: 43648500 106.372 -371.704 227.989 -262.306 701.064 205.93 124.537 357.294 -583.028 PRESSAVG: 43648500 -90.5842 -4.40211 -15.0317 -4.40211 10.4837 -74.2091 -15.0317 -74.2091 7.98546 GPRESSAVG: 43648500 -91.5572 -6.75693 -16.2418 -4.33023 9.75304 -71.8576 -12.363 -75.2217 8.49269 TIMING: 43648500 CPU: 22289.4, 0.00886961/step Wall: 22289.4, 0.00886961/step, 15.6487 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43648500 1864.1559 10338.4618 6806.5680 75.7432 -67714.3762 -643.2106 0.0000 0.0000 21777.0500 -27495.6079 307.7425 -49272.6579 -27319.2864 310.0496 52.4812 74.8026 311258.1720 -24.0384 -24.4372 LDB: ============= START OF LOAD BALANCING ============== 22291.3 LDB: ============== END OF LOAD BALANCING =============== 22291.3 LDB: =============== DONE WITH MIGRATION ================ 22291.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22291.7 LDB: Largest compute 143 load 0.042401 is 14.1% of average load 0.301054 LDB: Average compute 0.011362 is 3.8% of average load 0.301054 LDB: TIME 22291.7 LOAD: AVG 0.301054 MAX 0.320303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22291.7 LOAD: AVG 0.301054 MAX 0.320303 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22291.7 LOAD: AVG 0.301054 MAX 0.318524 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22291.7 LDB: =============== DONE WITH MIGRATION ================ 22291.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43649000 -306.593 29.2414 238.935 29.2414 -334.488 -12.8319 238.935 -12.8319 -47.551 GPRESSURE: 43649000 -389.389 144.749 162.234 53.4439 -318.218 -96.0932 188.705 -35.0308 64.2463 PRESSAVG: 43649000 -14.4142 -29.1273 -38.6377 -29.1273 29.5476 23.359 -38.6377 23.359 -32.0629 GPRESSAVG: 43649000 -11.8053 -29.3263 -38.7708 -28.8698 26.8746 23.8269 -39.4649 22.2124 -31.9541 TIMING: 43649000 CPU: 22293.9, 0.00892635/step Wall: 22293.9, 0.00892635/step, 15.7476 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43649000 1889.4902 10232.7438 6845.2600 76.1493 -67539.9171 -712.8795 0.0000 0.0000 21755.7710 -27453.3823 307.4418 -49209.1533 -27291.8017 308.7385 -229.5441 -214.4535 311289.3450 -5.6431 -5.6282 PRESSURE: 43649500 -175.489 -133.424 -34.8615 -133.424 -112.87 -249.127 -34.8615 -249.127 -86.0382 GPRESSURE: 43649500 -191.563 -141.35 43.667 82.6247 -78.0683 -170.649 150.442 -70.3266 -19.9827 PRESSAVG: 43649500 -4.04505 -30.5704 -34.026 -30.5704 30.9392 -48.9393 -34.026 -48.9393 49.031 GPRESSAVG: 43649500 -1.45535 -30.9072 -35.1906 -30.045 32.6384 -49.755 -32.4812 -49.5746 48.0896 TIMING: 43649500 CPU: 22298.3, 0.0089375/step Wall: 22298.3, 0.0089375/step, 15.766 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43649500 1934.1068 10317.2424 6944.6461 96.1898 -67819.2354 -598.0459 0.0000 0.0000 22209.2849 -26915.8112 313.8506 -49125.0962 -26737.9336 310.5411 -124.7990 -96.5379 310924.5216 25.3084 26.4242 WRITING COORDINATES TO DCD FILE AT STEP 43650000 WRITING COORDINATES TO RESTART FILE AT STEP 43650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43650000 -154.668 234.096 -201.731 234.096 -27.7672 453.44 -201.731 453.44 -7.50083 GPRESSURE: 43650000 -81.1533 129.965 -6.95651 325.407 18.2071 380.969 -116.235 386.903 -120.151 PRESSAVG: 43650000 -5.1328 -2.01065 -94.4235 -2.01065 1.94376 15.7888 -94.4235 15.7888 -5.23351 GPRESSAVG: 43650000 -4.54023 -2.58047 -92.3558 -1.46803 1.84696 17.5005 -93.2693 13.9389 -4.5206 TIMING: 43650000 CPU: 22302.8, 0.00900007/step Wall: 22302.8, 0.00900007/step, 15.8751 hours remaining, 3726.210938 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: 43650000 1935.1337 10476.6430 6883.8178 95.5850 -67700.1911 -679.9188 0.0000 0.0000 21916.7161 -27072.2143 309.7162 -48988.9305 -26907.7640 311.9201 -63.3121 -61.0324 311245.5171 -2.8075 -2.4046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43650000 WRITING VELOCITIES TO RESTART FILE AT STEP 43650000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22305.7 LDB: ============== END OF LOAD BALANCING =============== 22305.7 LDB: =============== DONE WITH MIGRATION ================ 22305.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22306 LDB: Largest compute 2521 load 0.038573 is 12.9% of average load 0.300133 LDB: Average compute 0.011323 is 3.8% of average load 0.300133 LDB: TIME 22306 LOAD: AVG 0.300133 MAX 0.327738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22306 LOAD: AVG 0.300133 MAX 0.327738 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22306 LOAD: AVG 0.300133 MAX 0.317601 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22306 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22306 PRESSURE: 43650500 426.037 -557.02 352.891 -557.02 93.9521 212.066 352.891 212.066 210.447 GPRESSURE: 43650500 432.168 -511.251 334.406 -318.819 66.037 192.627 409.501 189.585 209.685 PRESSAVG: 43650500 -16.6444 -56.3004 10.8086 -56.3004 -19.7062 2.6715 10.8086 2.6715 -13.6863 GPRESSAVG: 43650500 -17.9445 -56.1331 10.6175 -57.1338 -21.2415 2.34402 10.9651 1.58421 -13.4413 TIMING: 43650500 CPU: 22307.3, 0.00897175/step Wall: 22307.3, 0.00897175/step, 15.8239 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43650500 1843.3099 10343.8296 6858.9782 83.9826 -67873.5795 -455.4624 0.0000 0.0000 21966.4410 -27232.5007 310.4189 -49198.9416 -27056.4638 310.9448 243.4788 235.9635 311699.3517 -16.6790 -17.5424 PRESSURE: 43651000 184.708 -44.206 185.558 -44.206 306.117 -84.7551 185.558 -84.7551 48.6581 GPRESSURE: 43651000 150.333 -55.1301 305.626 -94.3689 357.117 -130.736 -42.8743 -177.618 24.2698 PRESSAVG: 43651000 30.0032 -0.285719 -40.8851 -0.285719 -30.3233 6.66916 -40.8851 6.66916 14.5596 GPRESSAVG: 43651000 30.219 0.0647121 -40.7566 -1.7356 -29.5253 4.82532 -39.6392 6.49224 14.6133 TIMING: 43651000 CPU: 22311.8, 0.00896171/step Wall: 22311.8, 0.00896171/step, 15.805 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43651000 1847.7446 10291.1312 6877.5945 80.8436 -67375.7786 -648.7032 0.0000 0.0000 21784.9344 -27142.2335 307.8539 -48927.1679 -26968.2932 310.1800 179.8277 177.2402 311922.9866 4.7465 5.1023 PRESSURE: 43651500 150.438 -471.662 122.587 -471.662 -202.558 -131.315 122.587 -131.315 103.843 GPRESSURE: 43651500 114.525 -151.103 121.082 -425.5 -123.087 -122.191 143.693 -42.2947 69.8786 PRESSAVG: 43651500 59.0184 24.9179 -20.2806 24.9179 -31.3854 14.2379 -20.2806 14.2379 27.9595 GPRESSAVG: 43651500 58.1722 25.4952 -20.3935 26.0775 -32.8675 16.7331 -21.5866 13.2321 26.5172 TIMING: 43651500 CPU: 22316.3, 0.0089667/step Wall: 22316.3, 0.0089667/step, 15.8125 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43651500 1822.1786 10462.1767 6844.6740 82.6556 -67429.5255 -713.2333 0.0000 0.0000 21953.6983 -26977.3756 310.2388 -48931.0738 -26805.6648 310.1552 17.2411 20.4389 311546.1801 18.5308 17.2739 LDB: ============= START OF LOAD BALANCING ============== 22320 LDB: ============== END OF LOAD BALANCING =============== 22320 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22320 LDB: ============= START OF LOAD BALANCING ============== 22320.4 LDB: Largest compute 2598 load 0.036854 is 12.3% of average load 0.299332 LDB: Average compute 0.011300 is 3.8% of average load 0.299332 LDB: TIME 22320.4 LOAD: AVG 0.299332 MAX 0.333607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22320.4 LOAD: AVG 0.299332 MAX 0.333607 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22320.4 LOAD: AVG 0.299332 MAX 0.316405 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22320.4 LDB: =============== DONE WITH MIGRATION ================ 22320.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43652000 464.318 555.023 -158.18 555.023 -348.056 58.2371 -158.18 58.2371 328.078 GPRESSURE: 43652000 548.364 435.511 -267.343 291.713 -393.759 75.4131 -255.713 120.584 338.812 PRESSAVG: 43652000 -14.2389 -9.53868 41.7108 -9.53868 -31.2914 24.3492 41.7108 24.3492 -24.0448 GPRESSAVG: 43652000 -15.4448 -9.62531 40.8709 -9.5758 -31.6921 24.0402 41.6054 24.4741 -22.96 TIMING: 43652000 CPU: 22320.8, 0.00896697/step Wall: 22320.8, 0.00896697/step, 15.8118 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43652000 1910.4270 10305.9153 6907.3576 100.1107 -67496.3322 -648.1192 0.0000 0.0000 22079.3653 -26841.2755 312.0147 -48920.6408 -26670.9700 311.2406 148.1136 164.4723 311627.7575 -23.1917 -23.3656 PRESSURE: 43652500 -665.414 93.6049 -223.896 93.6049 -217.065 -270.293 -223.896 -270.293 215.431 GPRESSURE: 43652500 -574.145 104.554 -197.939 313.264 -176.249 -378.81 -66.0577 -134.929 183.485 PRESSAVG: 43652500 -28.0203 -11.4355 -8.62344 -11.4355 49.1541 -9.26778 -8.62344 -9.26778 -19.712 GPRESSAVG: 43652500 -28.9055 -10.6543 -8.22356 -14.7256 49.4583 -6.4563 -9.0426 -5.61509 -20.2526 TIMING: 43652500 CPU: 22325.2, 0.00894814/step Wall: 22325.2, 0.00894814/step, 15.7773 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43652500 1872.7374 10360.5211 6834.5622 81.5932 -67370.7792 -718.7788 0.0000 0.0000 22115.6789 -26824.4652 312.5278 -48940.1441 -26652.0403 312.0438 -222.3494 -188.9696 310186.3627 0.4739 0.1000 PRESSURE: 43653000 160.817 -131.216 430.695 -131.216 103.642 -15.3064 430.695 -15.3064 -85.2719 GPRESSURE: 43653000 188.133 -141.323 255.632 21.325 136.444 42.3283 487.702 -153.897 -144.158 PRESSAVG: 43653000 -5.28406 44.4818 -46.1157 44.4818 28.8493 -44.9879 -46.1157 -44.9879 -15.8735 GPRESSAVG: 43653000 -4.85369 44.2545 -46.7553 43.102 29.0495 -45.2189 -46.8943 -46.6776 -13.1586 TIMING: 43653000 CPU: 22329.7, 0.00894337/step Wall: 22329.7, 0.00894337/step, 15.7677 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43653000 1871.5421 10326.4431 6914.6313 83.5862 -67468.9788 -914.0960 0.0000 0.0000 22019.5533 -27167.3189 311.1694 -49186.8722 -27004.8742 310.6176 59.7288 60.1395 309667.5188 2.5639 3.6791 LDB: ============= START OF LOAD BALANCING ============== 22334.4 LDB: ============== END OF LOAD BALANCING =============== 22334.4 LDB: =============== DONE WITH MIGRATION ================ 22334.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22334.7 LDB: Largest compute 143 load 0.037303 is 12.3% of average load 0.302527 LDB: Average compute 0.011404 is 3.8% of average load 0.302527 LDB: TIME 22334.7 LOAD: AVG 0.302527 MAX 0.32399 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22334.7 LOAD: AVG 0.302527 MAX 0.32399 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22334.7 LOAD: AVG 0.302527 MAX 0.320458 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22334.7 LDB: =============== DONE WITH MIGRATION ================ 22334.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43653500 172.525 134.667 230.755 134.667 218.466 129.032 230.755 129.032 481.375 GPRESSURE: 43653500 144.068 91.8693 143.675 204.59 333.963 35.2969 263.513 176.59 471.824 PRESSAVG: 43653500 -63.8267 -0.0215205 70.1247 -0.0215205 7.15592 5.65649 70.1247 5.65649 -13.8401 GPRESSAVG: 43653500 -63.6863 2.52895 70.042 -0.598275 4.51071 6.0368 70.2156 6.93911 -14.861 TIMING: 43653500 CPU: 22334.2, 0.00903962/step Wall: 22334.2, 0.00903962/step, 15.9361 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43653500 1842.3093 10268.5995 6862.8354 71.7769 -67853.2432 -632.4371 0.0000 0.0000 22088.2931 -27351.8662 312.1408 -49440.1593 -27176.1668 309.6377 290.7884 316.6182 310082.3269 -23.5036 -24.6789 PRESSURE: 43654000 877.033 -159.542 9.23558 -159.542 -207.024 152.23 9.23558 152.23 356.407 GPRESSURE: 43654000 671.346 -348.715 80.5439 51.8956 34.2496 235.554 133.951 74.1067 342.348 PRESSAVG: 43654000 -15.6991 12.1019 -9.47309 12.1019 16.4018 -12.2174 -9.47309 -12.2174 -17.1473 GPRESSAVG: 43654000 -16.9794 13.2447 -9.67008 14.7827 14.8054 -12.2107 -11.2671 -11.1496 -18.132 TIMING: 43654000 CPU: 22338.8, 0.00907193/step Wall: 22338.8, 0.00907193/step, 15.9918 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43654000 1903.2799 10158.6770 6892.7228 78.9792 -68012.7887 -419.2170 0.0000 0.0000 21904.8258 -27493.5210 309.5482 -49398.3467 -27322.9324 309.2018 342.1389 349.3143 310105.8833 -5.4816 -6.7686 PRESSURE: 43654500 31.4298 163.212 251.072 163.212 -530.551 -274.407 251.072 -274.407 67.0194 GPRESSURE: 43654500 -17.7206 245.134 331.874 111.645 -518.515 -213.603 278.048 -85.7678 181.488 PRESSAVG: 43654500 76.6468 -52.1333 14.4036 -52.1333 -35.9294 -31.2695 14.4036 -31.2695 0.00883405 GPRESSAVG: 43654500 75.4291 -54.6382 14.9553 -51.9466 -35.3844 -30.0636 15.3703 -30.9631 -0.308599 TIMING: 43654500 CPU: 22343.3, 0.00900992/step Wall: 22343.3, 0.00900992/step, 15.8812 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43654500 1872.3811 10231.4241 6894.3543 87.3060 -67593.3835 -898.0043 0.0000 0.0000 21879.3092 -27526.6133 309.1876 -49405.9225 -27343.0837 308.8232 -144.0338 -118.2492 310354.4676 13.5754 13.2454 LDB: ============= START OF LOAD BALANCING ============== 22348.8 LDB: ============== END OF LOAD BALANCING =============== 22348.8 LDB: =============== DONE WITH MIGRATION ================ 22348.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22349.2 LDB: Largest compute 2521 load 0.037407 is 12.4% of average load 0.300767 LDB: Average compute 0.011350 is 3.8% of average load 0.300767 LDB: TIME 22349.2 LOAD: AVG 0.300767 MAX 0.327453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22349.2 LOAD: AVG 0.300767 MAX 0.327453 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22349.2 LOAD: AVG 0.300767 MAX 0.317855 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22349.2 LDB: =============== DONE WITH MIGRATION ================ 22349.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43655000 502.18 97.8223 -13.5292 97.8223 13.6199 80.6135 -13.5292 80.6135 -175.178 GPRESSURE: 43655000 300.858 193.288 -15.2328 226.028 145.101 126.4 253.655 111.992 -85.9565 PRESSAVG: 43655000 42.3887 64.2111 -5.45148 64.2111 19.6611 -5.24983 -5.45148 -5.24983 -1.30013 GPRESSAVG: 43655000 42.2121 62.0101 -7.20592 63.3851 19.8205 -3.64026 -8.99647 -6.01213 -0.154066 TIMING: 43655000 CPU: 22347.8, 0.00908871/step Wall: 22347.8, 0.0090887/step, 16.0188 hours remaining, 3726.210938 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: 43655000 1805.0851 10288.3118 6785.1055 72.9640 -67742.1970 -636.7594 0.0000 0.0000 22000.4319 -27427.0580 310.8992 -49427.4899 -27251.8907 308.4833 113.5407 120.0010 310971.5647 20.2499 20.6262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43655000 WRITING COORDINATES TO DCD FILE AT STEP 43655000 WRITING COORDINATES TO RESTART FILE AT STEP 43655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43655500 -191.253 212.267 660.831 212.267 -283.815 281.2 660.831 281.2 262.246 GPRESSURE: 43655500 -251.87 153.562 717.957 84.1957 -173.491 363.583 742.393 182.456 283.781 PRESSAVG: 43655500 11.969 -15.8766 -18.936 -15.8766 -14.862 14.9387 -18.936 14.9387 13.2269 GPRESSAVG: 43655500 12.3322 -16.6856 -20.799 -15.2123 -13.9639 13.551 -18.2473 13.4245 14.2003 TIMING: 43655500 CPU: 22352.3, 0.00902358/step Wall: 22352.3, 0.00902358/step, 15.9028 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43655500 1890.9398 10444.6484 6844.5092 92.8803 -67957.9722 -622.7811 0.0000 0.0000 21840.9471 -27466.8285 308.6455 -49307.7756 -27302.6224 309.1031 -70.9408 -47.1931 310190.5114 3.4447 4.1895 PRESSURE: 43656000 -379.238 152.615 -275.327 152.615 -52.1149 -155.284 -275.327 -155.284 -88.7101 GPRESSURE: 43656000 -166.966 201.368 -248.876 207.376 -204.095 -105.816 -318.166 -157.21 -110.061 PRESSAVG: 43656000 7.89977 -30.9916 35.5947 -30.9916 49.089 50.9528 35.5947 50.9528 -6.51981 GPRESSAVG: 43656000 8.41167 -30.5129 36.7354 -32.0927 48.5354 50.7613 35.0739 51.8775 -9.22556 TIMING: 43656000 CPU: 22356.8, 0.00890067/step Wall: 22356.8, 0.00890066/step, 15.6849 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43656000 1848.7073 10271.0845 6865.5675 85.6324 -67904.3213 -530.5045 0.0000 0.0000 22038.3749 -27325.4592 311.4354 -49363.8341 -27148.7247 310.2922 -173.3543 -160.3738 311561.0748 16.8230 15.9072 PRESSURE: 43656500 -818.184 107.602 -270.504 107.602 -103.733 -190.018 -270.504 -190.018 -393.739 GPRESSURE: 43656500 -641.851 -95.3797 -265.248 -157.244 -180.533 -182.805 -288.619 -269.403 -378.472 PRESSAVG: 43656500 -3.00096 -4.48514 -30.0788 -4.48514 -30.0634 46.4461 -30.0788 46.4461 -19.3187 GPRESSAVG: 43656500 -3.0062 -6.2754 -29.7002 -3.81875 -28.1129 47.3914 -31.1613 46.1626 -18.6076 TIMING: 43656500 CPU: 22361.2, 0.00887425/step Wall: 22361.2, 0.00887425/step, 15.6372 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43656500 1924.9794 10401.0087 6850.1638 84.0213 -67933.3410 -519.8427 0.0000 0.0000 21922.0493 -27270.9612 309.7915 -49193.0105 -27106.7647 310.0926 -438.5517 -400.2855 312336.6864 -17.4610 -16.5756 LDB: ============= START OF LOAD BALANCING ============== 22363.2 LDB: ============== END OF LOAD BALANCING =============== 22363.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22363.2 LDB: ============= START OF LOAD BALANCING ============== 22363.5 LDB: Largest compute 143 load 0.037913 is 12.6% of average load 0.300455 LDB: Average compute 0.011311 is 3.8% of average load 0.300455 LDB: TIME 22363.5 LOAD: AVG 0.300455 MAX 0.323285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22363.5 LOAD: AVG 0.300455 MAX 0.323285 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22363.5 LOAD: AVG 0.300455 MAX 0.318079 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22363.5 LDB: =============== DONE WITH MIGRATION ================ 22363.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43657000 158.747 -538.888 144.102 -538.888 -801.822 -1.50646 144.102 -1.50646 -125.426 GPRESSURE: 43657000 155.303 -547.352 174.371 -262.985 -675.752 80.0915 184.226 72.862 -219.256 PRESSAVG: 43657000 -35.8562 2.08791 -66.4105 2.08791 -43.8191 -35.4747 -66.4105 -35.4747 8.74349 GPRESSAVG: 43657000 -35.1823 2.60227 -66.8216 1.41762 -44.3184 -36.3234 -66.6324 -37.7464 8.97474 TIMING: 43657000 CPU: 22365.7, 0.00889512/step Wall: 22365.7, 0.00889512/step, 15.6727 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43657000 1897.3483 10262.8237 6880.8305 69.2726 -67684.4420 -688.1657 0.0000 0.0000 21880.5154 -27381.8172 309.2046 -49262.3327 -27216.8891 309.0644 -256.1668 -246.5684 310435.7417 -23.6439 -23.5087 PRESSURE: 43657500 -526.239 -139.002 23.479 -139.002 -601.686 288.962 23.479 288.962 -274.302 GPRESSURE: 43657500 -520.882 -59.0832 268.58 -72.5233 -493.299 357.606 -65.7375 165.285 -282.756 PRESSAVG: 43657500 -2.41739 -45.5992 -19.5617 -45.5992 4.28143 19.79 -19.5617 19.79 -3.49169 GPRESSAVG: 43657500 -2.51237 -46.3775 -18.8322 -45.6503 4.8354 19.1155 -18.4683 22.0186 -0.130039 TIMING: 43657500 CPU: 22370.1, 0.00891999/step Wall: 22370.1, 0.00891999/step, 15.7153 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43657500 1821.3874 10378.0030 6862.3253 72.7532 -67726.8974 -619.2154 0.0000 0.0000 22077.9076 -27133.7364 311.9941 -49211.6440 -26948.6198 309.1817 -467.4092 -432.3122 311136.4234 -0.5425 0.7310 PRESSURE: 43658000 -503.817 -298.51 263.807 -298.51 85.5281 547.614 263.807 547.614 229.828 GPRESSURE: 43658000 -358.617 -330.022 167.587 -132.823 -1.88331 580.035 273.01 606.086 178.022 PRESSAVG: 43658000 23.429 -17.5122 -16.6149 -17.5122 -64.245 -12.3438 -16.6149 -12.3438 -9.33048 GPRESSAVG: 43658000 23.6152 -17.238 -17.085 -16.1468 -63.7946 -12.2485 -17.6817 -10.8792 -9.68058 TIMING: 43658000 CPU: 22374.6, 0.00891243/step Wall: 22374.6, 0.00891243/step, 15.7007 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43658000 1879.2281 10271.4056 6859.3715 68.4214 -67536.3611 -663.8678 0.0000 0.0000 21957.1699 -27164.6325 310.2879 -49121.8024 -26995.0117 309.7209 -62.8205 -60.8259 310993.1511 -16.7155 -16.6200 LDB: ============= START OF LOAD BALANCING ============== 22377.4 LDB: ============== END OF LOAD BALANCING =============== 22377.4 LDB: =============== DONE WITH MIGRATION ================ 22377.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22377.8 LDB: Largest compute 101 load 0.037484 is 12.5% of average load 0.300599 LDB: Average compute 0.011347 is 3.8% of average load 0.300599 LDB: TIME 22377.8 LOAD: AVG 0.300599 MAX 0.324841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22377.8 LOAD: AVG 0.300599 MAX 0.324841 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22377.8 LOAD: AVG 0.300599 MAX 0.318295 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22377.8 LDB: =============== DONE WITH MIGRATION ================ 22377.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43658500 340.544 61.1308 209.891 61.1308 495.054 -5.79225 209.891 -5.79225 -66.7152 GPRESSURE: 43658500 402.562 -84.3942 181.204 -38.7963 551.942 33.9686 121.292 -178.5 -141.282 PRESSAVG: 43658500 53.9727 6.44391 61.1138 6.44391 4.49495 -37.8941 61.1138 -37.8941 2.11092 GPRESSAVG: 43658500 53.6184 6.51736 61.2017 6.10077 4.15464 -38.2626 60.632 -35.9692 1.95382 TIMING: 43658500 CPU: 22379, 0.00890508/step Wall: 22379, 0.00890508/step, 15.6865 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43658500 1891.8261 10211.4241 6926.8758 75.0965 -67697.5145 -649.2735 0.0000 0.0000 22042.8357 -27198.7298 311.4984 -49241.5655 -27033.4359 311.1167 256.2943 271.0743 310920.2292 20.1929 19.9090 PRESSURE: 43659000 -748.455 50.3107 -416.296 50.3107 -318.057 -117.586 -416.296 -117.586 103.482 GPRESSURE: 43659000 -540.355 204.834 -413.945 -65.3099 -291.395 -307.521 -428.275 -147.986 -68.7561 PRESSAVG: 43659000 46.0325 46.232 -5.552 46.232 -50.0961 0.0950467 -5.552 0.0950467 52.0717 GPRESSAVG: 43659000 46.0928 43.4344 -7.5164 48.9337 -49.9418 -0.531782 -4.95412 -1.08953 52.4594 TIMING: 43659000 CPU: 22383.5, 0.00890892/step Wall: 22383.5, 0.00890892/step, 15.6921 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43659000 1884.7697 10315.4598 6825.4494 79.6170 -67559.2529 -727.9759 0.0000 0.0000 22073.2733 -27108.6597 311.9286 -49181.9330 -26929.4213 310.5913 -321.0100 -300.1685 312006.3127 16.0027 16.2035 PRESSURE: 43659500 446.994 431.499 -62.7299 431.499 415.437 20.4436 -62.7299 20.4436 659.696 GPRESSURE: 43659500 501.774 466.471 18.0804 450.992 358.294 145.438 -26.463 237.032 650.528 PRESSAVG: 43659500 -39.3388 53.6034 -16.2568 53.6034 -4.98267 -56.5896 -16.2568 -56.5896 15.1529 GPRESSAVG: 43659500 -38.223 54.3536 -14.8968 53.1869 -5.53815 -56.8767 -15.8343 -56.4719 15.3968 TIMING: 43659500 CPU: 22387.9, 0.00890643/step Wall: 22387.9, 0.00890643/step, 15.6864 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43659500 1870.2404 10504.9054 6967.3988 83.2646 -67854.3436 -642.0719 0.0000 0.0000 22194.7663 -26875.8400 313.6454 -49070.6063 -26706.5378 312.3270 507.3756 503.5318 309985.6166 -9.7228 -9.4548 LDB: ============= START OF LOAD BALANCING ============== 22391.7 LDB: ============== END OF LOAD BALANCING =============== 22391.7 LDB: =============== DONE WITH MIGRATION ================ 22391.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22392 LDB: Largest compute 143 load 0.037726 is 12.6% of average load 0.300391 LDB: Average compute 0.011342 is 3.8% of average load 0.300391 LDB: TIME 22392 LOAD: AVG 0.300391 MAX 0.322711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22392 LOAD: AVG 0.300391 MAX 0.322711 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22392 LOAD: AVG 0.300391 MAX 0.317852 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22392 LDB: =============== DONE WITH MIGRATION ================ 22392 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43660000 WRITING COORDINATES TO RESTART FILE AT STEP 43660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43660000 67.7571 -60.47 338.112 -60.47 289.792 -281.416 338.112 -281.416 740.909 GPRESSURE: 43660000 121.891 113.491 297.298 -117.976 245.451 -444.831 -24.4182 -78.6046 809.617 PRESSAVG: 43660000 48.9261 38.1993 -17.9642 38.1993 -42.9295 -67.0868 -17.9642 -67.0868 -7.46467 GPRESSAVG: 43660000 49.1575 39.7421 -15.1961 38.9711 -41.2308 -68.7049 -17.9719 -66.0618 -9.26237 TIMING: 43660000 CPU: 22392.4, 0.00895231/step Wall: 22392.4, 0.00895231/step, 15.766 hours remaining, 3726.210938 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: 43660000 1929.2959 10295.6148 6892.7629 91.0127 -67805.2549 -602.7073 0.0000 0.0000 22048.7597 -27150.5162 311.5822 -49199.2759 -26973.3720 311.0879 366.1524 392.3195 311378.2668 -0.4894 -0.4452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43660000 PRESSURE: 43660500 519.662 296.384 157.77 296.384 369.185 194.33 157.77 194.33 -235.511 GPRESSURE: 43660500 481.33 83.4167 261.951 411.141 259.599 59.6348 66.6851 176.078 0.845148 PRESSAVG: 43660500 -14.5973 -33.2913 25.9528 -33.2913 29.7011 -91.7334 25.9528 -91.7334 -4.64299 GPRESSAVG: 43660500 -13.2655 -36.7178 25.5549 -30.8103 31.7907 -93.2542 25.6399 -92.4505 -5.43254 TIMING: 43660500 CPU: 22396.9, 0.00898479/step Wall: 22396.9, 0.00898479/step, 15.822 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43660500 1893.3012 10328.8003 6931.2953 95.9238 -67639.8443 -819.2498 0.0000 0.0000 21850.8850 -27358.8885 308.7859 -49209.7735 -27186.2299 310.9238 217.7787 247.2583 310253.8378 3.4869 4.3642 PRESSURE: 43661000 36.6621 -29.4678 131.407 -29.4678 -1.17182 -233.388 131.407 -233.388 -620.049 GPRESSURE: 43661000 44.7733 -145.417 201.487 30.0902 -13.0916 -432.495 133.496 -125.587 -513.128 PRESSAVG: 43661000 -50.0522 -72.8365 43.7767 -72.8365 1.78838 -68.9685 43.7767 -68.9685 1.02624 GPRESSAVG: 43661000 -48.7655 -71.4453 42.435 -72.537 1.24142 -68.8231 45.7386 -69.7045 2.23849 TIMING: 43661000 CPU: 22401.4, 0.00900712/step Wall: 22401.4, 0.00900712/step, 15.86 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43661000 1848.6849 10429.7193 6848.3143 72.1852 -67588.8834 -899.1644 0.0000 0.0000 22031.5160 -27257.6282 311.3385 -49289.1442 -27088.5936 310.3571 -194.8528 -160.4820 311226.9881 -15.7459 -15.0952 LDB: ============= START OF LOAD BALANCING ============== 22406 LDB: ============== END OF LOAD BALANCING =============== 22406 LDB: =============== DONE WITH MIGRATION ================ 22406 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22406.4 LDB: Largest compute 2605 load 0.036685 is 12.2% of average load 0.300981 LDB: Average compute 0.011338 is 3.8% of average load 0.300981 LDB: TIME 22406.4 LOAD: AVG 0.300981 MAX 0.32325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22406.4 LOAD: AVG 0.300981 MAX 0.32325 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22406.4 LOAD: AVG 0.300981 MAX 0.319035 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22406.4 LDB: =============== DONE WITH MIGRATION ================ 22406.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43661500 35.2042 -149.157 555.975 -149.157 -128.415 212.92 555.975 212.92 188.341 GPRESSURE: 43661500 91.5474 192.717 659.57 -196.636 -118.485 239.095 454.589 152.586 166.349 PRESSAVG: 43661500 -55.9521 32.2153 31.2437 32.2153 60.1716 32.8066 31.2437 32.8066 -21.2802 GPRESSAVG: 43661500 -55.411 33.4918 31.2038 31.402 59.7966 32.7608 30.2674 32.5017 -21.4029 TIMING: 43661500 CPU: 22405.9, 0.00897496/step Wall: 22405.9, 0.00897496/step, 15.8022 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43661500 1831.6014 10395.9909 6882.1670 79.1751 -67902.0894 -588.5383 0.0000 0.0000 21921.3054 -27380.3879 309.7810 -49301.6933 -27208.3908 311.5765 31.7098 46.4704 311077.9654 -5.6869 -5.6724 PRESSURE: 43662000 227.31 370.941 578.363 370.941 -410.337 -190.192 578.363 -190.192 -85.9379 GPRESSURE: 43662000 158.29 400.508 683.947 318.09 -361.949 -299.816 353.789 -87.2525 28.8557 PRESSAVG: 43662000 -1.43861 40.4971 26.4458 40.4971 36.4861 -17.0253 26.4458 -17.0253 -14.239 GPRESSAVG: 43662000 -3.9414 38.5485 28.6872 40.0773 37.6074 -20.1998 25.6197 -17.3238 -14.5127 TIMING: 43662000 CPU: 22410.3, 0.00888228/step Wall: 22410.3, 0.00888228/step, 15.6378 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43662000 1865.8415 10320.6471 6845.1210 83.5343 -67513.0384 -783.7431 0.0000 0.0000 21947.6057 -27234.0319 310.1527 -49181.6376 -27052.6458 309.8839 -89.6550 -58.2676 312250.7034 6.9361 6.3844 PRESSURE: 43662500 -663.265 21.0188 48.1974 21.0188 -35.6581 -234.985 48.1974 -234.985 -358.926 GPRESSURE: 43662500 -549.78 183.979 -94.9658 -0.351502 -26.0814 -334.567 -70.9348 -58.0264 -420.782 PRESSAVG: 43662500 -9.52161 14.0314 -64.7146 14.0314 -33.004 -23.6781 -64.7146 -23.6781 -2.40298 GPRESSAVG: 43662500 -6.95878 16.036 -65.3041 12.4401 -34.6724 -24.3008 -63.4976 -26.2229 -1.52954 TIMING: 43662500 CPU: 22414.8, 0.00889798/step Wall: 22414.8, 0.00889798/step, 15.6642 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43662500 1885.9919 10374.4403 6937.9980 86.6032 -67640.5733 -607.0532 0.0000 0.0000 22037.2264 -26925.3667 311.4192 -48962.5931 -26748.3890 310.4490 -352.6162 -332.2142 310726.3901 -14.9762 -14.3869 LDB: ============= START OF LOAD BALANCING ============== 22420.3 LDB: ============== END OF LOAD BALANCING =============== 22420.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22420.3 LDB: ============= START OF LOAD BALANCING ============== 22420.7 LDB: Largest compute 90 load 0.039854 is 13.2% of average load 0.301448 LDB: Average compute 0.011352 is 3.8% of average load 0.301448 LDB: TIME 22420.7 LOAD: AVG 0.301448 MAX 0.325542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22420.7 LOAD: AVG 0.301448 MAX 0.325542 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22420.7 LOAD: AVG 0.301448 MAX 0.319525 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22420.7 LDB: =============== DONE WITH MIGRATION ================ 22420.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43663000 -105.214 -218.811 411.355 -218.811 -539.521 -256.052 411.355 -256.052 153.562 GPRESSURE: 43663000 -217.343 -137.405 262.637 118.728 -356.699 -57.681 320.228 -178.401 142.533 PRESSAVG: 43663000 -4.7526 13.9314 -33.3363 13.9314 -29.292 -42.7073 -33.3363 -42.7073 -30.5711 GPRESSAVG: 43663000 -4.75174 13.918 -32.9023 17.1131 -27.5227 -43.9152 -35.3333 -40.8016 -30.3424 TIMING: 43663000 CPU: 22419.3, 0.00895679/step Wall: 22419.3, 0.00895679/step, 15.7664 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43663000 1871.6084 10294.8437 6934.5700 90.7487 -67784.5993 -606.5669 0.0000 0.0000 21937.8373 -27261.5580 310.0147 -49199.3953 -27093.9985 310.6734 -163.7242 -143.8362 310501.7509 -21.5386 -20.8723 PRESSURE: 43663500 -259.463 180.806 140.113 180.806 307.952 365.782 140.113 365.782 -357.785 GPRESSURE: 43663500 -198.286 242.097 90.0977 50.3219 180.089 318.105 28.3448 246.389 -222.659 PRESSAVG: 43663500 50.421 33.1777 -4.03197 33.1777 39.8346 14.6616 -4.03197 14.6616 9.04381 GPRESSAVG: 43663500 49.5529 33.1256 -4.28986 30.1247 39.8418 16.2355 -4.54384 12.6722 9.4747 TIMING: 43663500 CPU: 22423.7, 0.0088824/step Wall: 22423.7, 0.0088824/step, 15.6343 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43663500 1900.3183 10524.8319 6901.7584 94.4078 -67770.0649 -594.7242 0.0000 0.0000 21897.5998 -27045.8730 309.4460 -48943.4728 -26876.1713 310.4841 -103.0985 -80.2853 311329.4783 33.0998 32.9565 PRESSURE: 43664000 139.153 22.8617 -189.992 22.8617 844.765 -172.27 -189.992 -172.27 45.9628 GPRESSURE: 43664000 158.689 -17.084 -231.313 -36.0116 956.194 -216.7 -145.137 -84.1788 -10.9869 PRESSAVG: 43664000 -9.72819 45.4633 1.39083 45.4633 40.0198 5.06144 1.39083 5.06144 -3.77714 GPRESSAVG: 43664000 -9.61126 45.6694 0.0663709 47.1613 40.8276 4.76157 4.27269 4.47321 -4.75133 TIMING: 43664000 CPU: 22428.2, 0.00891314/step Wall: 22428.2, 0.00891314/step, 15.6871 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43664000 1870.7087 10378.3424 6965.7817 84.1170 -68115.1252 -432.6719 0.0000 0.0000 21945.2111 -27303.6363 310.1189 -49248.8474 -27135.2564 310.5843 343.2934 367.9651 309811.8079 8.8382 8.8217 PRESSURE: 43664500 88.4069 27.656 169.452 27.656 -3.34452 176.8 169.452 176.8 755.475 GPRESSURE: 43664500 23.6183 -22.5558 -17.8347 4.50152 -26.7641 112.446 127.691 348.784 908.545 PRESSAVG: 43664500 -51.4394 25.0921 -37.3828 25.0921 55.8954 24.4614 -37.3828 24.4614 6.33524 GPRESSAVG: 43664500 -51.9403 26.4617 -35.5575 26.3186 58.4167 24.756 -36.7606 25.1135 5.06291 TIMING: 43664500 CPU: 22432.6, 0.00891521/step Wall: 22432.6, 0.00891521/step, 15.6895 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43664500 1909.6156 10347.3479 6885.3481 73.9237 -68205.3610 -460.3837 0.0000 0.0000 21880.0873 -27569.4222 309.1986 -49449.5095 -27405.6773 310.2087 280.1791 301.7996 309022.7645 3.5971 3.8464 LDB: ============= START OF LOAD BALANCING ============== 22434.6 LDB: ============== END OF LOAD BALANCING =============== 22434.6 LDB: =============== DONE WITH MIGRATION ================ 22434.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22434.9 LDB: Largest compute 2485 load 0.036442 is 12.0% of average load 0.302768 LDB: Average compute 0.011368 is 3.8% of average load 0.302768 LDB: TIME 22434.9 LOAD: AVG 0.302768 MAX 0.32621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22434.9 LOAD: AVG 0.302768 MAX 0.32621 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22434.9 LOAD: AVG 0.302768 MAX 0.320739 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22434.9 LDB: =============== DONE WITH MIGRATION ================ 22434.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43665000 WRITING COORDINATES TO RESTART FILE AT STEP 43665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43665000 358.602 -40.927 -141.731 -40.927 -538.567 -2.69859 -141.731 -2.69859 236.226 GPRESSURE: 43665000 322.295 -145.954 -95.9077 154.848 -331.439 -47.1959 -56.0821 129.253 82.8741 PRESSAVG: 43665000 -34.8313 -28.7946 -61.0596 -28.7946 -1.01808 -42.4629 -61.0596 -42.4629 -3.90523 GPRESSAVG: 43665000 -33.1601 -29.3913 -61.4759 -28.0111 -0.0311803 -43.466 -62.0943 -44.1382 -2.9975 TIMING: 43665000 CPU: 22437.1, 0.00894824/step Wall: 22437.1, 0.00894824/step, 15.7464 hours remaining, 3726.210938 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: 43665000 1814.7415 10396.0482 6842.4524 74.6001 -67828.5590 -635.7145 0.0000 0.0000 21808.7146 -27527.7167 308.1900 -49336.4313 -27357.1051 309.5745 18.7539 24.5766 309993.2068 -13.2515 -12.0629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43665000 WRITING VELOCITIES TO RESTART FILE AT STEP 43665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43665500 -82.3797 -37.9521 40.8676 -37.9521 98.6757 -112.605 40.8676 -112.605 260.67 GPRESSURE: 43665500 -9.18136 86.0113 -13.3898 -59.2138 85.777 -51.0212 162.188 -109.458 186.297 PRESSAVG: 43665500 -48.7859 33.841 69.3669 33.841 50.0423 -51.6934 69.3669 -51.6934 -26.7876 GPRESSAVG: 43665500 -48.0695 33.3693 69.0233 35.4425 47.5666 -53.1023 68.6228 -51.1542 -27.2067 TIMING: 43665500 CPU: 22441.5, 0.0088247/step Wall: 22441.5, 0.0088247/step, 15.5278 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43665500 1918.8549 10487.8133 6927.2216 84.2680 -67828.2690 -718.7642 0.0000 0.0000 21753.0356 -27375.8397 307.4031 -49128.8753 -27217.3077 309.0261 92.3219 87.6310 309919.6215 -8.5104 -9.2365 PRESSURE: 43666000 6.53049 44.4418 -377.417 44.4418 -60.6978 132.118 -377.417 132.118 -85.9179 GPRESSURE: 43666000 110.488 114.267 -372.679 -38.2016 -34.6459 5.68556 -251.991 375.216 -217.213 PRESSAVG: 43666000 -23.9629 50.5459 -42.8869 50.5459 -7.88629 -70.7061 -42.8869 -70.7061 -11.5726 GPRESSAVG: 43666000 -24.7119 51.6049 -41.9526 50.6124 -6.62997 -71.2604 -40.3629 -69.31 -13.0554 TIMING: 43666000 CPU: 22445.9, 0.00884408/step Wall: 22445.9, 0.00884408/step, 15.5607 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43666000 1844.3198 10255.8302 6899.1579 91.6064 -67682.6692 -767.9584 0.0000 0.0000 21987.6962 -27372.0171 310.7192 -49359.7133 -27201.7433 308.7815 -46.6951 -47.1235 310956.7965 -14.4739 -14.7991 LDB: ============= START OF LOAD BALANCING ============== 22448.8 LDB: ============== END OF LOAD BALANCING =============== 22448.8 LDB: =============== DONE WITH MIGRATION ================ 22448.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22449.1 LDB: Largest compute 2988 load 0.037933 is 12.6% of average load 0.301332 LDB: Average compute 0.011312 is 3.8% of average load 0.301332 LDB: TIME 22449.1 LOAD: AVG 0.301332 MAX 0.324686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22449.1 LOAD: AVG 0.301332 MAX 0.324686 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22449.1 LOAD: AVG 0.301332 MAX 0.319258 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22449.1 LDB: =============== DONE WITH MIGRATION ================ 22449.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43666500 -11.9911 -122.466 -162.367 -122.466 119.84 190.461 -162.367 190.461 719.68 GPRESSURE: 43666500 -4.52808 25.3445 -111.336 45.9454 106.563 257.184 -237.411 -43.8981 775.547 PRESSAVG: 43666500 -48.2128 -3.83877 -4.29609 -3.83877 -8.53019 -48.5341 -4.29609 -48.5341 18.334 GPRESSAVG: 43666500 -47.2879 -3.83348 -2.73507 -4.36725 -8.25094 -45.8495 -6.45258 -49.9852 16.6805 TIMING: 43666500 CPU: 22450.4, 0.00886914/step Wall: 22450.4, 0.00886914/step, 15.6035 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43666500 1861.0263 10217.5995 6844.4869 88.3436 -67760.8000 -557.5699 0.0000 0.0000 22095.8625 -27211.0510 312.2478 -49306.9135 -27036.2830 309.2873 275.8428 292.5273 312118.2726 -12.8030 -12.9528 PRESSURE: 43667000 -717.239 -51.6381 -15.7155 -51.6381 -156.681 -187.635 -15.7155 -187.635 -368.837 GPRESSURE: 43667000 -512.027 -269.484 -37.9253 -101.713 -144.622 -136.558 -66.4119 -146.895 -458.147 PRESSAVG: 43667000 -6.06839 -18.8161 -18.0626 -18.8161 -14.8016 -31.3391 -18.0626 -31.3391 20.7067 GPRESSAVG: 43667000 -7.17273 -19.5437 -21.1712 -17.3484 -15.5361 -32.5609 -18.1518 -31.667 21.8699 TIMING: 43667000 CPU: 22454.8, 0.00881235/step Wall: 22454.8, 0.00881235/step, 15.5024 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43667000 1849.3186 10325.6229 6929.3233 89.5042 -67666.5550 -672.5543 0.0000 0.0000 21982.5822 -27162.7582 310.6470 -49145.3403 -27005.1613 310.3468 -414.2522 -371.5985 312087.5364 -0.0544 -0.2796 PRESSURE: 43667500 -235.251 205.519 -189.717 205.519 -176.061 -105.653 -189.717 -105.653 202.086 GPRESSURE: 43667500 -348.836 258.923 -228.605 283.304 -231.295 2.82746 -51.6813 -85.3079 391.707 PRESSAVG: 43667500 45.6047 -35.1147 22.7758 -35.1147 -15.3858 -94.9559 22.7758 -94.9559 6.52078 GPRESSAVG: 43667500 47.073 -32.7153 23.0562 -33.7942 -15.6286 -93.7321 24.4033 -93.1787 5.89787 TIMING: 43667500 CPU: 22459.2, 0.00891444/step Wall: 22459.2, 0.00891444/step, 15.6808 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43667500 1870.6794 10274.9699 6915.2972 83.4771 -67656.5560 -806.1483 0.0000 0.0000 22131.4119 -27186.8688 312.7502 -49318.2807 -27015.5507 310.3227 -69.7421 -62.8081 311743.2851 12.2466 12.4474 LDB: ============= START OF LOAD BALANCING ============== 22462.9 LDB: ============== END OF LOAD BALANCING =============== 22462.9 LDB: =============== DONE WITH MIGRATION ================ 22462.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22463.3 LDB: Largest compute 2505 load 0.037847 is 12.6% of average load 0.299863 LDB: Average compute 0.011316 is 3.8% of average load 0.299863 LDB: TIME 22463.3 LOAD: AVG 0.299863 MAX 0.322599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22463.3 LOAD: AVG 0.299863 MAX 0.322599 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22463.3 LOAD: AVG 0.299863 MAX 0.317098 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22463.3 LDB: =============== DONE WITH MIGRATION ================ 22463.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43668000 -393.812 335.232 -71.0641 335.232 -568.451 -111.133 -71.0641 -111.133 -447.666 GPRESSURE: 43668000 -428.418 131.349 -109.776 302.133 -567.455 -137.708 -93.4906 -282.219 -348.86 PRESSAVG: 43668000 -15.7781 -56.713 -9.76222 -56.713 -5.18834 21.5295 -9.76222 21.5295 -10.4801 GPRESSAVG: 43668000 -15.2339 -54.9206 -9.68084 -56.0609 -4.90283 21.7025 -11.3961 20.7088 -10.8742 TIMING: 43668000 CPU: 22463.7, 0.00893565/step Wall: 22463.7, 0.00893565/step, 15.7168 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43668000 1887.2231 10411.1895 6870.0228 82.6691 -67745.2645 -699.4885 0.0000 0.0000 22210.6718 -26982.9767 313.8702 -49193.6485 -26810.1802 311.9291 -469.9763 -448.2447 311200.9029 -10.4822 -10.3370 PRESSURE: 43668500 75.4698 257.162 -450.94 257.162 -466.279 -146.956 -450.94 -146.956 -24.9577 GPRESSURE: 43668500 83.2011 104.611 -423.078 410.962 -468.8 -167.91 -408.261 -71.7026 -9.17053 PRESSAVG: 43668500 -40.112 -33.4175 9.23826 -33.4175 -6.14385 3.07837 9.23826 3.07837 -10.8564 GPRESSAVG: 43668500 -42.2512 -35.0047 7.7143 -30.6106 -5.30362 2.653 11.5953 1.39227 -11.1749 TIMING: 43668500 CPU: 22468.2, 0.00892292/step Wall: 22468.2, 0.00892292/step, 15.6932 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43668500 1910.6647 10344.6256 6924.5594 77.4271 -67627.2014 -722.6157 0.0000 0.0000 21879.7423 -27212.7980 309.1937 -49092.5404 -27047.0792 310.5347 -138.5889 -131.5899 311553.4143 -19.0374 -19.5766 PRESSURE: 43669000 -270.47 -1.09275 -271.693 -1.09275 -312.9 124.659 -271.693 124.659 -544.332 GPRESSURE: 43669000 -308.494 -13.1179 -198.147 -27.5988 -254.517 316.475 -318.002 25.6368 -510.32 PRESSAVG: 43669000 20.9377 -22.7448 -34.3581 -22.7448 10.031 -68.6343 -34.3581 -68.6343 -12.4532 GPRESSAVG: 43669000 21.087 -23.2162 -35.9699 -25.1191 9.49186 -67.2813 -35.1613 -66.4467 -12.4887 TIMING: 43669000 CPU: 22472.6, 0.00884352/step Wall: 22472.6, 0.00884351/step, 15.5523 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43669000 1848.0893 10354.3254 6856.8118 85.3915 -67881.2022 -643.3913 0.0000 0.0000 21953.4220 -27426.5534 310.2349 -49379.9754 -27257.7475 309.9601 -375.9008 -357.7771 311205.6628 6.1718 6.0301 LDB: ============= START OF LOAD BALANCING ============== 22477.2 LDB: ============== END OF LOAD BALANCING =============== 22477.2 LDB: =============== DONE WITH MIGRATION ================ 22477.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22477.6 LDB: Largest compute 2793 load 0.038801 is 12.8% of average load 0.302126 LDB: Average compute 0.011337 is 3.8% of average load 0.302126 LDB: TIME 22477.6 LOAD: AVG 0.302126 MAX 0.325085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22477.6 LOAD: AVG 0.302126 MAX 0.325085 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22477.6 LOAD: AVG 0.302126 MAX 0.31904 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22477.6 LDB: =============== DONE WITH MIGRATION ================ 22477.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43669500 24.7526 -106.61 331.973 -106.61 99.1929 273.751 331.973 273.751 566.037 GPRESSURE: 43669500 27.3948 -170.769 375.021 38.94 249.051 10.2076 284.381 196.207 466.902 PRESSAVG: 43669500 -4.70781 -47.2786 -47.8998 -47.2786 -14.5242 -16.0502 -47.8998 -16.0502 6.89169 GPRESSAVG: 43669500 -5.47325 -45.5514 -47.0105 -44.8708 -13.7721 -15.9136 -46.8887 -16.2335 5.83997 TIMING: 43669500 CPU: 22477, 0.0089125/step Wall: 22477, 0.0089125/step, 15.6724 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43669500 1867.8607 10272.0818 6884.3830 75.2243 -67890.7735 -542.9307 0.0000 0.0000 21861.5081 -27472.6464 308.9360 -49334.1545 -27308.1524 308.8952 229.9941 247.7826 310522.1603 -4.1134 -4.4684 WRITING COORDINATES TO DCD FILE AT STEP 43670000 WRITING COORDINATES TO RESTART FILE AT STEP 43670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43670000 302.31 36.2671 108.815 36.2671 -4.76941 -150.573 108.815 -150.573 444.613 GPRESSURE: 43670000 218.725 57.5165 139.897 165.808 59.1106 -123.609 -184.214 -64.788 430.794 PRESSAVG: 43670000 0.00290371 -14.3186 -7.47632 -14.3186 -17.6518 18.1735 -7.47632 18.1735 18.9475 GPRESSAVG: 43670000 0.0864672 -15.549 -8.20398 -12.9801 -19.2832 15.876 -6.26788 18.4123 17.5086 TIMING: 43670000 CPU: 22481.5, 0.00885553/step Wall: 22481.5, 0.00885554/step, 15.571 hours remaining, 3726.210938 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: 43670000 1898.6548 10416.1373 6845.0904 85.2757 -67930.9785 -578.8877 0.0000 0.0000 21750.5075 -27514.2005 307.3674 -49264.7080 -27342.1766 308.4325 247.3843 236.2100 311023.6169 0.4329 -0.5627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43670000 PRESSURE: 43670500 137.356 33.5497 97.8854 33.5497 178.169 -267.355 97.8854 -267.355 564.844 GPRESSURE: 43670500 115.485 -17.4117 166.431 224.036 234.599 -64.5959 -159.841 -96.278 615.279 PRESSAVG: 43670500 -2.02698 37.6696 31.9869 37.6696 -3.89129 -32.1828 31.9869 -32.1828 34.0345 GPRESSAVG: 43670500 -1.293 40.5679 31.2529 35.4881 -4.60719 -32.3323 31.1525 -33.0557 36.3556 TIMING: 43670500 CPU: 22485.9, 0.00883902/step Wall: 22485.9, 0.00883902/step, 15.5407 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43670500 1858.5072 10406.4371 6859.5891 82.1130 -67595.3668 -738.6758 0.0000 0.0000 21799.5202 -27327.8761 308.0600 -49127.3963 -27147.7774 309.4925 293.4565 321.7878 312050.7576 9.3721 10.1518 LDB: ============= START OF LOAD BALANCING ============== 22491.3 LDB: ============== END OF LOAD BALANCING =============== 22491.3 LDB: =============== DONE WITH MIGRATION ================ 22491.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22491.7 LDB: Largest compute 2616 load 0.037045 is 12.3% of average load 0.301077 LDB: Average compute 0.011314 is 3.8% of average load 0.301077 LDB: TIME 22491.7 LOAD: AVG 0.301077 MAX 0.324996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22491.7 LOAD: AVG 0.301077 MAX 0.324996 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22491.7 LOAD: AVG 0.301077 MAX 0.318754 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22491.7 LDB: =============== DONE WITH MIGRATION ================ 22491.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43671000 273.43 -200.262 213.285 -200.262 -249.109 12.5987 213.285 12.5987 -850.63 GPRESSURE: 43671000 225.104 -201.378 315.337 -365.556 -224.196 176.538 283.438 -171.765 -768.801 PRESSAVG: 43671000 -23.9456 -32.4105 23.884 -32.4105 25.6988 32.8099 23.884 32.8099 17.7161 GPRESSAVG: 43671000 -25.0868 -34.9814 23.4941 -31.4098 25.0276 34.3122 24.557 32.1871 16.6057 TIMING: 43671000 CPU: 22490.3, 0.00880923/step Wall: 22490.3, 0.00880923/step, 15.4871 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43671000 1844.3421 10280.1545 6856.9929 71.5547 -67782.3460 -615.5260 0.0000 0.0000 21914.6482 -27430.1797 309.6870 -49344.8279 -27254.7723 309.1926 -275.4365 -255.9642 310666.7578 6.4898 5.5155 PRESSURE: 43671500 -89.0997 -56.2045 82.7948 -56.2045 196.587 31.1874 82.7948 31.1874 -243.827 GPRESSURE: 43671500 -17.7482 -116.743 148.446 14.808 206.55 -113.375 268.27 -4.51768 -257.128 PRESSAVG: 43671500 -28.7937 -32.456 41.5229 -32.456 -18.9669 30.0889 41.5229 30.0889 1.16562 GPRESSAVG: 43671500 -30.7044 -31.8605 41.0421 -32.8928 -19.6913 30.982 41.128 31.4346 1.22141 TIMING: 43671500 CPU: 22494.8, 0.00894231/step Wall: 22494.8, 0.00894232/step, 15.7198 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43671500 1857.6464 10344.9912 6926.6206 79.4679 -67680.0309 -702.8476 0.0000 0.0000 21993.3325 -27180.8198 310.7989 -49174.1523 -27006.8608 310.3347 -45.4465 -22.7754 311000.6442 -15.5317 -16.3915 PRESSURE: 43672000 10.0879 297.283 74.6767 297.283 166.101 51.3131 74.6767 51.3131 221.914 GPRESSURE: 43672000 16.7551 95.3871 13.512 273.798 301.657 -99.4801 -74.6441 259.522 98.0427 PRESSAVG: 43672000 -34.5683 -44.3781 60.593 -44.3781 -61.4414 31.8546 60.593 31.8546 7.93691 GPRESSAVG: 43672000 -34.2195 -46.3135 63.5367 -42.6941 -63.2906 30.9275 61.6061 31.441 5.87069 TIMING: 43672000 CPU: 22499.2, 0.00891044/step Wall: 22499.2, 0.00891044/step, 15.6626 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43672000 1878.9510 10419.2895 6877.3373 92.0204 -67722.8840 -558.5930 0.0000 0.0000 21988.7938 -27025.0849 310.7347 -49013.8787 -26857.4442 310.7442 132.7013 138.8184 311668.4012 -29.3576 -30.5465 PRESSURE: 43672500 337.429 367.112 -125.648 367.112 -336.813 327.465 -125.648 327.465 157.536 GPRESSURE: 43672500 354.433 240.186 -185.47 378.812 -195.535 378.454 -32.0581 42.2908 112.987 PRESSAVG: 43672500 39.8911 17.5335 -5.92952 17.5335 -41.1325 28.4341 -5.92952 28.4341 15.3494 GPRESSAVG: 43672500 38.0165 16.2353 -10.0833 20.0273 -42.3441 29.2235 -4.93958 29.4449 18.7042 TIMING: 43672500 CPU: 22503.7, 0.00889514/step Wall: 22503.7, 0.00889514/step, 15.6344 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43672500 1894.5721 10366.3932 6901.3200 74.5052 -67580.7685 -701.7843 0.0000 0.0000 22033.4046 -27012.3578 311.3652 -49045.7624 -26846.0729 311.4019 52.7174 90.6284 310842.2798 4.7027 4.7922 LDB: ============= START OF LOAD BALANCING ============== 22505.6 LDB: ============== END OF LOAD BALANCING =============== 22505.6 LDB: =============== DONE WITH MIGRATION ================ 22505.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22506 LDB: Largest compute 2616 load 0.038285 is 12.7% of average load 0.300955 LDB: Average compute 0.011337 is 3.8% of average load 0.300955 LDB: TIME 22506 LOAD: AVG 0.300955 MAX 0.329552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22506 LOAD: AVG 0.300955 MAX 0.329552 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22506 LOAD: AVG 0.300955 MAX 0.318841 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22506 LDB: =============== DONE WITH MIGRATION ================ 22506 Info: useSync: 1 useProxySync: 0 PRESSURE: 43673000 138.332 -99.4266 336.815 -99.4266 -299.673 164.219 336.815 164.219 615.368 GPRESSURE: 43673000 96.7575 -2.80542 358.366 -64.1441 -205.695 80.0597 262.582 173.329 577.401 PRESSAVG: 43673000 65.7601 7.6925 3.74179 7.6925 -31.1734 43.4385 3.74179 43.4385 29.518 GPRESSAVG: 43673000 67.2526 5.19334 7.07219 7.96898 -29.7263 42.3913 2.76001 43.4208 27.3643 TIMING: 43673000 CPU: 22508.1, 0.00896146/step Wall: 22508.1, 0.00896146/step, 15.7498 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43673000 1850.4475 10420.7338 6826.8890 92.2668 -67837.9350 -610.5028 0.0000 0.0000 22025.9776 -27232.1231 311.2602 -49258.1007 -27069.9918 310.8084 151.3427 156.1544 310632.5853 21.3682 21.6302 PRESSURE: 43673500 -30.0928 296.561 -146.631 296.561 -383.191 73.7997 -146.631 73.7997 -302.179 GPRESSURE: 43673500 -147.866 119.964 -313.515 219.816 -246.034 69.8547 -65.7645 103.173 -189.356 PRESSAVG: 43673500 -25.9607 -1.05645 -29.1992 -1.05645 7.64152 -17.8856 -29.1992 -17.8856 -21.6284 GPRESSAVG: 43673500 -24.7012 1.0161 -30.8426 -1.14797 6.89219 -17.602 -28.0327 -20.6087 -22.6441 TIMING: 43673500 CPU: 22512.6, 0.00895406/step Wall: 22512.6, 0.00895406/step, 15.7355 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43673500 1886.7157 10349.6489 6834.3728 88.1542 -67774.6623 -679.0514 0.0000 0.0000 21964.4586 -27330.3633 310.3909 -49294.8219 -27158.4428 309.9277 -238.4875 -194.4186 311105.0440 -13.3158 -13.4844 PRESSURE: 43674000 -87.3037 -92.2917 37.2033 -92.2917 -178.179 136.521 37.2033 136.521 1203.63 GPRESSURE: 43674000 -15.6055 -178.994 22.4868 -287.436 -117.879 -0.0660261 0.389287 65.5984 1046.36 PRESSAVG: 43674000 1.39006 31.8626 -22.8328 31.8626 14.2994 6.70465 -22.8328 6.70465 -6.07671 GPRESSAVG: 43674000 -0.346589 32.0349 -22.2183 31.0677 11.9105 7.68912 -25.0635 7.08887 -5.66231 TIMING: 43674000 CPU: 22517.1, 0.00896562/step Wall: 22517.1, 0.00896562/step, 15.7546 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43674000 1966.4179 10401.9412 6898.7742 101.8739 -68120.8872 -401.0978 0.0000 0.0000 21905.9874 -27246.9903 309.5646 -49152.9777 -27083.8495 310.3119 312.7151 304.2909 309679.9731 3.2042 1.9672 LDB: ============= START OF LOAD BALANCING ============== 22519.9 LDB: ============== END OF LOAD BALANCING =============== 22519.9 LDB: =============== DONE WITH MIGRATION ================ 22519.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22520.3 LDB: Largest compute 2616 load 0.037415 is 12.4% of average load 0.301691 LDB: Average compute 0.011336 is 3.8% of average load 0.301691 LDB: TIME 22520.3 LOAD: AVG 0.301691 MAX 0.327314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22520.3 LOAD: AVG 0.301691 MAX 0.327314 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22520.3 LOAD: AVG 0.301691 MAX 0.319248 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22520.3 LDB: =============== DONE WITH MIGRATION ================ 22520.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43674500 -19.04 -176.105 -2.57152 -176.105 407.552 -161.911 -2.57152 -161.911 -264.886 GPRESSURE: 43674500 93.8053 -85.4251 -128.752 -110.086 300.214 -158.26 34.0987 -76.5985 -239.719 PRESSAVG: 43674500 57.7205 11.2354 -23.8041 11.2354 -64.2718 30.6683 -23.8041 30.6683 -4.65969 GPRESSAVG: 43674500 56.533 9.87286 -23.9177 12.7178 -65.3954 31.4614 -22.9751 30.6527 -3.66617 TIMING: 43674500 CPU: 22521.6, 0.00892394/step Wall: 22521.6, 0.00892394/step, 15.6801 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43674500 1877.0152 10324.1473 6880.0951 88.9142 -67936.7819 -611.0708 0.0000 0.0000 21931.9892 -27445.6918 309.9320 -49377.6810 -27270.4151 309.7377 41.2087 51.4333 310153.5517 -3.7370 -4.1762 WRITING COORDINATES TO DCD FILE AT STEP 43675000 WRITING COORDINATES TO RESTART FILE AT STEP 43675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43675000 392.202 103.43 -276.715 103.43 181.913 78.156 -276.715 78.156 377.242 GPRESSURE: 43675000 348.306 163.999 -284.658 41.9087 209.07 26.9309 -258.065 22.5202 456.209 PRESSAVG: 43675000 0.790543 4.27553 53.1993 4.27553 19.543 -5.24881 53.1993 -5.24881 22.2105 GPRESSAVG: 43675000 1.7558 3.53509 55.6766 3.9526 19.4147 -4.7559 53.2633 -6.67061 21.8489 TIMING: 43675000 CPU: 22526.1, 0.00905497/step Wall: 22526.1, 0.00905497/step, 15.9091 hours remaining, 3726.210938 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: 43675000 1818.7973 10398.2381 6902.9721 74.6013 -67843.4036 -627.0984 0.0000 0.0000 21879.7562 -27396.1370 309.1939 -49275.8932 -27228.2848 309.3854 317.1191 337.8619 310167.7093 14.1814 14.3398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43675000 PRESSURE: 43675500 307.74 -347.528 86.3079 -347.528 141.901 -122.853 86.3079 -122.853 -35.3086 GPRESSURE: 43675500 233.553 -408.435 -36.2296 -398.879 205.045 -156.049 174.515 -154.464 4.9314 PRESSAVG: 43675500 -14.9913 -11.9126 -38.4314 -11.9126 28.6979 -13.9214 -38.4314 -13.9214 -5.11472 GPRESSAVG: 43675500 -14.4417 -8.95609 -38.7491 -12.2151 26.398 -11.5205 -39.0826 -14.5265 -6.85771 TIMING: 43675500 CPU: 22530.6, 0.00892569/step Wall: 22530.6, 0.00892569/step, 15.6807 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43675500 1869.6852 10281.7295 6876.4427 86.9671 -67819.2301 -520.9915 0.0000 0.0000 21862.2684 -27363.1288 308.9468 -49225.3972 -27193.7147 309.4642 138.1109 147.8430 310283.1350 2.8639 1.6995 LDB: ============= START OF LOAD BALANCING ============== 22534.3 LDB: ============== END OF LOAD BALANCING =============== 22534.3 LDB: =============== DONE WITH MIGRATION ================ 22534.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22534.6 LDB: Largest compute 2616 load 0.038430 is 12.8% of average load 0.299675 LDB: Average compute 0.011297 is 3.8% of average load 0.299675 LDB: TIME 22534.6 LOAD: AVG 0.299675 MAX 0.326247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22534.6 LOAD: AVG 0.299675 MAX 0.326247 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22534.6 LOAD: AVG 0.299675 MAX 0.316363 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22534.6 LDB: =============== DONE WITH MIGRATION ================ 22534.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43676000 -255.805 134.737 -80.6168 134.737 -1.14713 27.1809 -80.6168 27.1809 463.629 GPRESSURE: 43676000 -268.298 93.1315 -140.855 -130.293 106.122 -91.1365 -105.849 -88.8503 423.343 PRESSAVG: 43676000 14.1424 -42.2228 -52.9919 -42.2228 -18.2924 5.82431 -52.9919 5.82431 1.01581 GPRESSAVG: 43676000 12.9535 -43.3545 -56.1035 -44.7815 -17.734 5.93443 -53.2401 4.68343 1.8187 TIMING: 43676000 CPU: 22535, 0.00888046/step Wall: 22535, 0.00888046/step, 15.6 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43676000 1910.8108 10330.8698 6905.0399 74.3909 -67658.8784 -744.7150 0.0000 0.0000 21926.4433 -27256.0388 309.8536 -49182.4821 -27092.1073 309.1300 68.8923 87.0556 311338.1970 -1.0447 -0.9872 PRESSURE: 43676500 14.3626 186.673 -300.087 186.673 102.622 -434.307 -300.087 -434.307 166.619 GPRESSURE: 43676500 295.419 130.275 -150.785 74.2571 24.3632 -411.131 -135.88 -284.149 30.1445 PRESSAVG: 43676500 -17.8163 -2.58032 -55.5176 -2.58032 57.5471 -5.38057 -55.5176 -5.38057 -0.685819 GPRESSAVG: 43676500 -17.231 -2.43916 -54.225 -2.68898 57.9763 -5.40792 -57.1858 -3.00951 -2.01363 TIMING: 43676500 CPU: 22539.5, 0.00891928/step Wall: 22539.5, 0.00891928/step, 15.667 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43676500 1838.1662 10540.5313 6924.6654 91.6396 -67872.7410 -539.3448 0.0000 0.0000 21944.1514 -27072.9319 310.1039 -49017.0832 -26897.6194 309.9374 94.5346 116.6423 311191.5235 13.0150 12.9105 PRESSURE: 43677000 163.602 -494.205 113.273 -494.205 -77.1736 137.205 113.273 137.205 64.0392 GPRESSURE: 43677000 265.579 -439.105 118.998 -622.778 33.0494 41.6564 206.41 56.3198 -65.9617 PRESSAVG: 43677000 29.9116 -52.4682 -35.3366 -52.4682 -27.6059 -12.6999 -35.3366 -12.6999 28.3133 GPRESSAVG: 43677000 29.1551 -52.7184 -37.4107 -51.4273 -27.6231 -12.1902 -35.6882 -14.0828 26.7418 TIMING: 43677000 CPU: 22543.9, 0.00892294/step Wall: 22543.9, 0.00892294/step, 15.6722 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43677000 1914.8608 10307.9258 6944.2358 86.2700 -67644.0700 -577.2620 0.0000 0.0000 21873.5897 -27094.4498 309.1067 -48968.0395 -26930.8016 311.1430 50.1559 77.5556 311759.5053 10.2063 9.4246 LDB: ============= START OF LOAD BALANCING ============== 22548.6 LDB: ============== END OF LOAD BALANCING =============== 22548.6 LDB: =============== DONE WITH MIGRATION ================ 22548.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22548.9 LDB: Largest compute 280 load 0.038026 is 12.6% of average load 0.300818 LDB: Average compute 0.011304 is 3.8% of average load 0.300818 LDB: TIME 22548.9 LOAD: AVG 0.300818 MAX 0.328078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22548.9 LOAD: AVG 0.300818 MAX 0.328078 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22548.9 LOAD: AVG 0.300818 MAX 0.318746 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22548.9 LDB: =============== DONE WITH MIGRATION ================ 22548.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43677500 -483.63 77.6517 401.818 77.6517 -84.6222 -23.4551 401.818 -23.4551 720.322 GPRESSURE: 43677500 -192.123 172.81 350.364 137.544 -46.2599 240.028 255.772 -42.0524 494.688 PRESSAVG: 43677500 28.2751 -42.3688 28.4333 -42.3688 -8.35605 -61.3856 28.4333 -61.3856 3.02806 GPRESSAVG: 43677500 27.3694 -40.5177 28.8964 -43.1682 -7.64055 -62.9246 28.683 -64.1604 2.16412 TIMING: 43677500 CPU: 22548.4, 0.00900185/step Wall: 22548.4, 0.00900185/step, 15.8095 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43677500 1852.7495 10351.5483 6844.6410 83.7560 -67726.3286 -361.2975 0.0000 0.0000 22133.7392 -26821.1920 312.7830 -48954.9312 -26640.9159 311.0604 50.6898 85.4350 313611.4523 7.6490 7.2977 PRESSURE: 43678000 468.641 175.788 -284.45 175.788 293.408 -231.718 -284.45 -231.718 227.299 GPRESSURE: 43678000 408.095 229.51 -45.2419 -12.4969 228.251 -357.924 -236.41 -124.354 324.038 PRESSAVG: 43678000 101.571 -45.6689 -44.0747 -45.6689 40.8599 13.4065 -44.0747 13.4065 -21.1605 GPRESSAVG: 43678000 102.617 -46.6792 -43.0295 -44.625 39.9779 14.9432 -45.1211 14.5111 -21.4011 TIMING: 43678000 CPU: 22552.9, 0.0089102/step Wall: 22552.9, 0.0089102/step, 15.6473 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43678000 1843.1221 10304.0975 6945.3673 85.8337 -67876.4261 -579.0660 0.0000 0.0000 22076.8702 -27200.2013 311.9794 -49277.0715 -27024.2040 311.2947 329.7829 320.1282 310757.5994 40.4234 40.3980 PRESSURE: 43678500 539.933 -21.462 -173.798 -21.462 55.3021 -90.4464 -173.798 -90.4464 408.016 GPRESSURE: 43678500 641.203 46.6975 -154.139 10.7349 -57.3315 18.0271 -159.815 -92.0002 446.528 PRESSAVG: 43678500 -3.91636 -20.5744 -8.00003 -20.5744 24.8052 8.29021 -8.00003 8.29021 -6.48916 GPRESSAVG: 43678500 -4.13657 -18.4964 -7.99362 -19.8497 24.115 8.83323 -9.43403 7.05646 -6.44952 TIMING: 43678500 CPU: 22557.3, 0.00889067/step Wall: 22557.3, 0.00889066/step, 15.6118 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43678500 1872.6275 10320.6718 6927.7935 68.1264 -68013.3086 -399.9643 0.0000 0.0000 21945.5805 -27278.4734 310.1241 -49224.0538 -27109.6250 311.1576 334.4169 343.4666 311433.9565 4.7999 4.5096 LDB: ============= START OF LOAD BALANCING ============== 22562.8 LDB: ============== END OF LOAD BALANCING =============== 22562.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22562.8 LDB: ============= START OF LOAD BALANCING ============== 22563.2 LDB: Largest compute 2600 load 0.037164 is 12.4% of average load 0.300612 LDB: Average compute 0.011334 is 3.8% of average load 0.300612 LDB: TIME 22563.2 LOAD: AVG 0.300612 MAX 0.325275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22563.2 LOAD: AVG 0.300612 MAX 0.325275 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22563.2 LOAD: AVG 0.300612 MAX 0.31838 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22563.2 LDB: =============== DONE WITH MIGRATION ================ 22563.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43679000 126.968 99.1534 176.041 99.1534 448.892 -342.726 176.041 -342.726 253.307 GPRESSURE: 43679000 216.704 -19.8675 350.227 -34.2836 404.798 -209.938 354.138 -379.136 245.007 PRESSAVG: 43679000 42.1123 -15.4786 19.032 -15.4786 -0.605211 35.2979 19.032 35.2979 10.9412 GPRESSAVG: 43679000 40.9912 -15.7871 19.3643 -17.8547 0.616863 34.9731 18.8701 35.2536 10.5842 TIMING: 43679000 CPU: 22561.8, 0.008902/step Wall: 22561.8, 0.008902/step, 15.6304 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43679000 1849.3146 10405.0885 6933.3570 77.7778 -67816.2129 -558.5812 0.0000 0.0000 21911.3789 -27197.8771 309.6408 -49109.2560 -27040.0842 310.0425 276.3888 288.8363 311649.3830 17.4828 17.3974 PRESSURE: 43679500 90.6073 -136.505 112.29 -136.505 -76.5684 258.666 112.29 258.666 304.982 GPRESSURE: 43679500 82.0515 -237.227 60.7375 -368.583 52.2773 100.726 55.3128 192.573 193.075 PRESSAVG: 43679500 1.52354 -41.526 39.3023 -41.526 13.1246 45.2456 39.3023 45.2456 8.51882 GPRESSAVG: 43679500 0.533901 -41.3901 39.4827 -43.4037 11.8196 43.895 40.3503 44.8272 7.70977 TIMING: 43679500 CPU: 22566.3, 0.00898372/step Wall: 22566.3, 0.00898372/step, 15.7727 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43679500 1861.2051 10292.3370 6890.9911 84.3627 -67962.7498 -500.7058 0.0000 0.0000 22071.1493 -27263.4104 311.8986 -49334.5597 -27087.6260 310.1293 106.3402 109.1345 311903.8034 7.7223 6.6878 WRITING COORDINATES TO DCD FILE AT STEP 43680000 WRITING COORDINATES TO RESTART FILE AT STEP 43680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43680000 230.932 338.21 18.9446 338.21 -96.7742 -92.7145 18.9446 -92.7145 362.36 GPRESSURE: 43680000 111.375 230.935 97.301 449.868 43.087 57.7585 56.5784 -232.286 470.836 PRESSAVG: 43680000 -19.8949 16.5343 -30.242 16.5343 32.4895 -40.1364 -30.242 -40.1364 23.7146 GPRESSAVG: 43680000 -18.2463 13.9161 -28.9211 17.7121 32.5817 -37.9776 -32.0476 -41.3263 24.092 TIMING: 43680000 CPU: 22570.7, 0.0089797/step Wall: 22570.7, 0.0089797/step, 15.7644 hours remaining, 3726.210938 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: 43680000 1849.2056 10387.7621 6915.3275 83.9864 -67860.5327 -659.2154 0.0000 0.0000 21797.8574 -27485.6091 308.0365 -49283.4665 -27312.0016 310.6529 165.5058 208.4325 311536.9935 12.1030 12.8092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43680000 PRESSURE: 43680500 -6.96331 1.52419 -164.665 1.52419 225.323 180.093 -164.665 180.093 -409.792 GPRESSURE: 43680500 -34.295 -65.2698 -234.47 -38.612 157.471 58.0083 -95.8213 141.001 -236.969 PRESSAVG: 43680500 -49.844 0.703644 -14.22 0.703644 15.8869 37.0684 -14.22 37.0684 7.25222 GPRESSAVG: 43680500 -52.108 1.08135 -14.6494 2.33225 15.9428 36.0245 -11.6559 39.7632 8.2492 TIMING: 43680500 CPU: 22575.3, 0.00901276/step Wall: 22575.3, 0.00901276/step, 15.8212 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43680500 1867.3720 10338.6349 6899.9397 85.4716 -67869.2306 -603.8737 0.0000 0.0000 21889.2936 -27392.3925 309.3287 -49281.6861 -27222.8799 308.6646 -63.8109 -37.9310 311794.3884 -8.9016 -9.3053 LDB: ============= START OF LOAD BALANCING ============== 22577.2 LDB: ============== END OF LOAD BALANCING =============== 22577.2 LDB: =============== DONE WITH MIGRATION ================ 22577.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22577.6 LDB: Largest compute 280 load 0.037638 is 12.6% of average load 0.299856 LDB: Average compute 0.011328 is 3.8% of average load 0.299856 LDB: TIME 22577.6 LOAD: AVG 0.299856 MAX 0.324537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22577.6 LOAD: AVG 0.299856 MAX 0.324537 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22577.6 LOAD: AVG 0.299856 MAX 0.317661 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22577.6 LDB: =============== DONE WITH MIGRATION ================ 22577.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43681000 -84.8327 308.706 -162.492 308.706 56.0195 131.475 -162.492 131.475 -51.3026 GPRESSURE: 43681000 12.3382 418.683 -188.43 593.533 -52.8666 73.4956 -100.841 236.48 -63.5102 PRESSAVG: 43681000 -47.9551 -45.925 37.3268 -45.925 5.95246 31.7747 37.3268 31.7747 -9.70181 GPRESSAVG: 43681000 -45.115 -44.4372 39.6297 -46.0289 5.20534 32.1928 34.9089 31.6736 -9.94396 TIMING: 43681000 CPU: 22579.7, 0.00896394/step Wall: 22579.7, 0.00896394/step, 15.7342 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43681000 1832.9424 10273.3220 6826.7707 91.5680 -67749.0422 -694.3863 0.0000 0.0000 21989.5641 -27429.2613 310.7456 -49418.8254 -27251.0388 309.5779 -26.7053 -34.6795 311585.9283 -17.2348 -16.6179 PRESSURE: 43681500 403.645 182.233 53.4465 182.233 -75.2909 -62.6459 53.4465 -62.6459 -160.318 GPRESSURE: 43681500 499.894 172.223 216.378 62.6458 -61.2599 -71.7026 86.9474 -15.149 -182.762 PRESSAVG: 43681500 -49.0118 -42.7993 20.3411 -42.7993 60.8491 4.6515 20.3411 4.6515 -9.07842 GPRESSAVG: 43681500 -48.2231 -43.4148 20.6398 -43.7611 59.5187 5.87238 20.4001 3.81442 -8.38371 TIMING: 43681500 CPU: 22584.2, 0.00888564/step Wall: 22584.2, 0.00888564/step, 15.5955 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43681500 1842.6137 10373.3765 6862.9408 91.2992 -67752.3950 -669.9037 0.0000 0.0000 21907.9911 -27344.0774 309.5929 -49252.0685 -27172.3232 309.8358 56.0122 85.2904 311017.6803 0.9196 0.9706 PRESSURE: 43682000 74.4617 -106.975 14.1588 -106.975 478.752 23.6006 14.1588 23.6006 -95.3541 GPRESSURE: 43682000 -14.9331 134.465 20.5744 -33.7652 683.361 -100.599 21.7211 -1.40139 -179.896 PRESSAVG: 43682000 -55.6136 40.5786 58.3093 40.5786 33.3589 10.2521 58.3093 10.2521 -13.9914 GPRESSAVG: 43682000 -56.281 40.4924 57.7873 43.3774 34.2635 9.22504 57.2317 10.4099 -12.5525 TIMING: 43682000 CPU: 22588.7, 0.0089454/step Wall: 22588.7, 0.0089454/step, 15.6992 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43682000 1862.4994 10243.5754 6873.7745 74.0098 -67589.3837 -686.7078 0.0000 0.0000 21684.0829 -27538.1496 306.4287 -49222.2325 -27373.5950 308.9023 152.6199 162.8438 310571.3682 -12.0820 -11.5234 LDB: ============= START OF LOAD BALANCING ============== 22591.5 LDB: ============== END OF LOAD BALANCING =============== 22591.5 LDB: =============== DONE WITH MIGRATION ================ 22591.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22591.9 LDB: Largest compute 137 load 0.037725 is 12.6% of average load 0.300034 LDB: Average compute 0.011326 is 3.8% of average load 0.300034 LDB: TIME 22591.9 LOAD: AVG 0.300034 MAX 0.334678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22591.9 LOAD: AVG 0.300034 MAX 0.334678 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22591.9 LOAD: AVG 0.300034 MAX 0.317287 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22591.9 LDB: =============== DONE WITH MIGRATION ================ 22591.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43682500 -152.739 207.983 -106.998 207.983 -390.729 -78.7509 -106.998 -78.7509 -255.117 GPRESSURE: 43682500 -107.957 318.913 76.5333 80.4346 -365.91 14.7974 -328.653 -160.935 -284.026 PRESSAVG: 43682500 -27.4186 -57.8021 34.9128 -57.8021 -5.37289 -9.72812 34.9128 -9.72812 8.04738 GPRESSAVG: 43682500 -25.6433 -59.9856 35.558 -56.9255 -5.03562 -10.2668 34.4402 -12.2055 7.28169 TIMING: 43682500 CPU: 22593.1, 0.00895078/step Wall: 22593.1, 0.00895078/step, 15.7074 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43682500 1871.1917 10156.5315 6908.5663 77.1826 -67665.0697 -730.0936 0.0000 0.0000 21885.6458 -27496.0454 309.2771 -49381.6913 -27320.1599 309.0071 -266.1950 -252.6312 312569.7388 -8.2480 -7.7991 PRESSURE: 43683000 -306.42 240.249 178.495 240.249 -97.4296 -352.53 178.495 -352.53 -380.885 GPRESSURE: 43683000 -304.589 381.976 283.622 90.5196 -38.7628 -279.097 152.707 37.8863 -320.372 PRESSAVG: 43683000 -39.3381 29.9122 -5.40883 29.9122 -27.3219 19.3886 -5.40883 19.3886 -16.5971 GPRESSAVG: 43683000 -39.4852 31.0447 -7.46298 27.8226 -26.6082 18.2701 -3.37121 18.6696 -16.2725 TIMING: 43683000 CPU: 22597.6, 0.00888488/step Wall: 22597.6, 0.00888488/step, 15.5905 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43683000 1890.4660 10303.5556 6876.5468 80.3302 -67889.7305 -689.4086 0.0000 0.0000 21972.9640 -27455.2766 310.5110 -49428.2405 -27279.9456 308.8202 -261.5782 -221.2412 310463.8636 -27.7524 -27.4553 PRESSURE: 43683500 -278.051 153.181 -277.67 153.181 -97.7561 -281.243 -277.67 -281.243 129.214 GPRESSURE: 43683500 -79.4417 125.893 -278.279 302.063 -206.375 -289.334 -191.978 -209.792 69.994 PRESSAVG: 43683500 -19.6494 43.2539 12.2173 43.2539 25.1541 1.18812 12.2173 1.18812 0.933695 GPRESSAVG: 43683500 -16.114 40.7132 12.0589 44.787 24.4674 1.28806 11.1214 0.921069 -1.14588 TIMING: 43683500 CPU: 22602, 0.0088686/step Wall: 22602, 0.0088686/step, 15.5607 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43683500 1845.2187 10312.1116 6965.8950 86.0407 -67627.9656 -816.0589 0.0000 0.0000 21847.0836 -27387.6747 308.7322 -49234.7584 -27216.1617 309.9067 -82.1976 -71.9409 311140.6422 2.1461 2.4025 LDB: ============= START OF LOAD BALANCING ============== 22605.7 LDB: ============== END OF LOAD BALANCING =============== 22605.7 LDB: =============== DONE WITH MIGRATION ================ 22605.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22606.1 LDB: Largest compute 137 load 0.037278 is 12.4% of average load 0.300784 LDB: Average compute 0.011336 is 3.8% of average load 0.300784 LDB: TIME 22606.1 LOAD: AVG 0.300784 MAX 0.326097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22606.1 LOAD: AVG 0.300784 MAX 0.326097 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22606.1 LOAD: AVG 0.300784 MAX 0.318684 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22606.1 LDB: =============== DONE WITH MIGRATION ================ 22606.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43684000 -175.132 473.676 85.5765 473.676 -182.182 -500.073 85.5765 -500.073 46.6384 GPRESSURE: 43684000 -343.07 446.35 119.881 227.62 -25.8593 -458.972 171.637 -550.62 174.693 PRESSAVG: 43684000 -14.7659 94.2513 -4.40482 94.2513 58.8997 0.489232 -4.40482 0.489232 21.8177 GPRESSAVG: 43684000 -17.9761 95.4352 -4.87578 92.7684 58.6965 2.24903 -1.24125 -0.181696 20.5954 TIMING: 43684000 CPU: 22606.5, 0.00894715/step Wall: 22606.5, 0.00894715/step, 15.6973 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43684000 1862.6419 10276.5804 6988.0009 88.7352 -67864.1409 -609.2116 0.0000 0.0000 21925.3810 -27332.0131 309.8386 -49257.3941 -27165.6329 309.8337 -103.5582 -64.7454 311571.1270 21.9839 20.4386 PRESSURE: 43684500 -258.474 89.0237 -592.928 89.0237 -200.49 -435.097 -592.928 -435.097 -275.102 GPRESSURE: 43684500 -128.529 47.0135 -669.407 -15.9518 -309.373 -424.551 -462.91 -519.347 -161.313 PRESSAVG: 43684500 -51.2232 31.9726 7.77147 31.9726 12.8235 -14.7358 7.77147 -14.7358 23.9346 GPRESSAVG: 43684500 -49.6022 31.5256 8.45124 30.7995 11.4441 -15.4634 7.52149 -12.6943 25.8318 TIMING: 43684500 CPU: 22610.9, 0.00891535/step Wall: 22610.9, 0.00891535/step, 15.6402 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43684500 1896.9797 10401.1172 6897.6919 85.7741 -67686.2728 -609.3039 0.0000 0.0000 21889.5015 -27124.5125 309.3316 -49014.0140 -26941.6973 309.8667 -244.6887 -199.7385 312791.8214 -4.8217 -4.1088 WRITING COORDINATES TO DCD FILE AT STEP 43685000 WRITING COORDINATES TO RESTART FILE AT STEP 43685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43685000 -714.273 79.5734 1.19359 79.5734 -185.665 59.4773 1.19359 59.4773 51.2274 GPRESSURE: 43685000 -818.17 139.524 16.3542 149.717 -52.963 178.556 -112.996 -112.473 33.0747 PRESSAVG: 43685000 24.4257 -51.7417 21.311 -51.7417 48.2434 -4.77977 21.311 -4.77977 10.384 GPRESSAVG: 43685000 23.1947 -50.9545 19.7464 -52.0249 49.1001 -3.23876 22.9852 -6.53858 11.7141 TIMING: 43685000 CPU: 22615.4, 0.00891815/step Wall: 22615.4, 0.00891815/step, 15.6439 hours remaining, 3726.210938 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: 43685000 1861.8925 10382.8100 6878.4899 78.1102 -67719.9689 -631.4304 0.0000 0.0000 22037.1529 -27112.9437 311.4181 -49150.0966 -26929.3507 310.8042 -282.9036 -279.3529 311737.5135 27.6844 28.0030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43685000 WRITING VELOCITIES TO RESTART FILE AT STEP 43685000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22620 LDB: ============== END OF LOAD BALANCING =============== 22620 LDB: =============== DONE WITH MIGRATION ================ 22620 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22620.4 LDB: Largest compute 280 load 0.037691 is 12.5% of average load 0.301388 LDB: Average compute 0.011381 is 3.8% of average load 0.301388 LDB: TIME 22620.4 LOAD: AVG 0.301388 MAX 0.32764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22620.4 LOAD: AVG 0.301388 MAX 0.32764 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22620.4 LOAD: AVG 0.301388 MAX 0.319466 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22620.4 LDB: =============== DONE WITH MIGRATION ================ 22620.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43685500 -390.26 -461.428 66.2396 -461.428 -392.932 -66.7746 66.2396 -66.7746 -192.759 GPRESSURE: 43685500 -460.555 -463.531 182.954 -307.248 -383.728 161.851 7.0372 -106.82 -30.2363 PRESSAVG: 43685500 -33.9749 41.0583 -46.5968 41.0583 27.0978 18.7943 -46.5968 18.7943 -2.75433 GPRESSAVG: 43685500 -34.9089 37.4905 -46.4359 39.9405 26.237 19.3577 -45.6566 21.2832 -3.44227 TIMING: 43685500 CPU: 22619.9, 0.00896095/step Wall: 22619.9, 0.00896095/step, 15.7178 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43685500 1859.5272 10405.1989 6835.1283 76.0331 -67691.8421 -583.9068 0.0000 0.0000 21943.9925 -27155.8688 310.1016 -49099.8613 -26986.1386 310.6838 -325.3167 -291.5064 311925.3692 -3.2105 -4.0381 PRESSURE: 43686000 -2.53525 215.524 -179.613 215.524 22.2425 39.8132 -179.613 39.8132 -47.4454 GPRESSURE: 43686000 29.258 325.995 -191.737 232.278 99.6035 26.2902 40.6102 256.806 -126.443 PRESSAVG: 43686000 10.9268 73.1618 63.0143 73.1618 -22.4386 83.5281 63.0143 83.5281 -12.0679 GPRESSAVG: 43686000 9.64821 73.2358 64.3865 74.0039 -21.1689 84.8341 60.7238 82.5893 -12.4509 TIMING: 43686000 CPU: 22624.3, 0.00892611/step Wall: 22624.3, 0.00892611/step, 15.6554 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43686000 1821.6316 10392.3382 6862.1612 79.2298 -67385.8985 -686.9308 0.0000 0.0000 21996.4606 -26921.0079 310.8431 -48917.4685 -26746.2920 310.5631 -9.2461 0.8063 311345.4466 -7.8599 -7.9905 PRESSURE: 43686500 -69.5717 -288.224 -169.452 -288.224 -261.704 291.699 -169.452 291.699 336.678 GPRESSURE: 43686500 40.0314 -27.8726 -131.878 -72.4721 -173.46 154.37 -158.559 179.872 196.748 PRESSAVG: 43686500 6.26024 29.9548 13.0233 29.9548 -28.9401 28.4415 13.0233 28.4415 -4.14858 GPRESSAVG: 43686500 5.69879 32.6365 14.7909 26.3371 -28.6688 28.6438 12.4633 26.5235 -5.32907 TIMING: 43686500 CPU: 22628.7, 0.00882153/step Wall: 22628.7, 0.00882153/step, 15.4708 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43686500 1859.8184 10305.5933 6893.4946 80.0847 -67680.1792 -561.8967 0.0000 0.0000 21799.5313 -27303.5534 308.0602 -49103.0848 -27131.6040 310.6402 1.8006 21.1063 312466.9902 -8.9428 -9.4330 LDB: ============= START OF LOAD BALANCING ============== 22634.2 LDB: ============== END OF LOAD BALANCING =============== 22634.2 LDB: =============== DONE WITH MIGRATION ================ 22634.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22634.6 LDB: Largest compute 2616 load 0.040928 is 13.6% of average load 0.301474 LDB: Average compute 0.011345 is 3.8% of average load 0.301474 LDB: TIME 22634.6 LOAD: AVG 0.301474 MAX 0.323212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22634.6 LOAD: AVG 0.301474 MAX 0.323212 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22634.6 LOAD: AVG 0.301474 MAX 0.319379 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22634.6 LDB: =============== DONE WITH MIGRATION ================ 22634.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43687000 -310.869 437.854 72.8059 437.854 -257.676 337.061 72.8059 337.061 -447.966 GPRESSURE: 43687000 -386.389 354.884 -8.53509 271.199 -147.197 256.23 20.1986 243.715 -458.378 PRESSAVG: 43687000 -38.4573 -14.012 11.0331 -14.012 31.1643 -12.0898 11.0331 -12.0898 12.1179 GPRESSAVG: 43687000 -35.9617 -14.8489 12.2758 -13.4667 32.6561 -11.2454 10.9398 -11.1106 12.1587 TIMING: 43687000 CPU: 22633.2, 0.00888931/step Wall: 22633.2, 0.00888931/step, 15.5884 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43687000 1896.0039 10385.5274 6964.8422 89.8146 -67590.5086 -785.1481 0.0000 0.0000 21939.4512 -27100.0175 310.0375 -49039.4687 -26924.7652 308.9124 -338.8368 -330.6548 311818.2549 1.6083 2.9510 PRESSURE: 43687500 201.845 -258.153 22.5554 -258.153 -245.348 -116.398 22.5554 -116.398 92.1909 GPRESSURE: 43687500 253.156 -424.337 -13.2099 -189.398 -135.507 -36.5206 -39.4124 -244.453 14.6829 PRESSAVG: 43687500 4.08207 60.3257 19.7597 60.3257 5.38013 52.6398 19.7597 52.6398 -4.39711 GPRESSAVG: 43687500 3.7233 59.2071 19.718 60.5801 6.71148 52.0196 20.1917 49.3658 -5.34437 TIMING: 43687500 CPU: 22637.6, 0.00889292/step Wall: 22637.6, 0.00889292/step, 15.5935 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43687500 1850.0109 10346.2231 6935.0685 90.4254 -67785.5919 -489.6180 0.0000 0.0000 21889.9080 -27163.5739 309.3373 -49053.4820 -26983.5559 310.2459 16.2293 44.1104 311022.6102 1.6884 1.6968 PRESSURE: 43688000 423.645 -327.083 29.8625 -327.083 382.899 16.5279 29.8625 16.5279 803.241 GPRESSURE: 43688000 482.846 -465.949 -25.2385 -212.177 337.233 57.9083 120.783 -320.066 779.38 PRESSAVG: 43688000 70.8597 21.2606 29.6238 21.2606 -12.0813 -56.5509 29.6238 -56.5509 0.230441 GPRESSAVG: 43688000 69.5442 23.659 30.4431 18.6839 -13.8773 -56.0783 29.2398 -55.6804 1.7589 TIMING: 43688000 CPU: 22642.1, 0.00887891/step Wall: 22642.1, 0.0088789/step, 15.5677 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43688000 1910.0579 10422.6536 6987.9453 83.8790 -68065.4723 -383.6716 0.0000 0.0000 21778.5885 -27266.0196 307.7642 -49044.6081 -27109.7171 309.6727 536.5953 533.1530 310398.5685 19.6696 19.1419 PRESSURE: 43688500 474.302 26.5283 11.0552 26.5283 266.093 79.7994 11.0552 79.7994 310.301 GPRESSURE: 43688500 525.727 -139.4 243.736 101.379 213.016 11.0576 80.7342 449.98 356.677 PRESSAVG: 43688500 84.848 37.7431 55.5585 37.7431 -56.2968 -35.7287 55.5585 -35.7287 28.3392 GPRESSAVG: 43688500 85.9021 36.4621 55.6822 39.0176 -55.0476 -37.6622 56.7151 -34.1084 26.2387 TIMING: 43688500 CPU: 22646.5, 0.00889615/step Wall: 22646.5, 0.00889615/step, 15.5967 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43688500 1820.7707 10349.7761 6946.0608 78.9480 -67863.9209 -539.0042 0.0000 0.0000 21808.9500 -27398.4194 308.1933 -49207.3694 -27232.6344 309.2883 350.2320 365.1398 311529.0116 18.9635 19.0311 LDB: ============= START OF LOAD BALANCING ============== 22648.5 LDB: ============== END OF LOAD BALANCING =============== 22648.5 LDB: =============== DONE WITH MIGRATION ================ 22648.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22648.8 LDB: Largest compute 2616 load 0.039574 is 13.2% of average load 0.300398 LDB: Average compute 0.011358 is 3.8% of average load 0.300398 LDB: TIME 22648.8 LOAD: AVG 0.300398 MAX 0.321251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22648.8 LOAD: AVG 0.300398 MAX 0.321251 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22648.8 LOAD: AVG 0.300398 MAX 0.31817 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22648.8 LDB: =============== DONE WITH MIGRATION ================ 22648.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43689000 -634.361 -274.761 258.635 -274.761 -218.233 -249.916 258.635 -249.916 31.0063 GPRESSURE: 43689000 -598.488 -145.573 300.112 -41.6576 -154.056 -221.567 159.571 -90.9544 6.65367 PRESSAVG: 43689000 -3.59851 -39.5015 11.4396 -39.5015 -14.1887 12.0151 11.4396 12.0151 -16.0189 GPRESSAVG: 43689000 -4.38075 -38.7796 13.2589 -39.314 -12.5827 12.222 8.76454 13.6257 -15.6116 TIMING: 43689000 CPU: 22651, 0.00902023/step Wall: 22651, 0.00902023/step, 15.813 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43689000 1849.0423 10310.4466 6888.3712 76.7874 -67791.1523 -605.6808 0.0000 0.0000 22007.2599 -27264.9257 310.9957 -49272.1856 -27091.8648 309.8729 -273.8623 -248.6301 313612.0028 -11.2687 -10.8583 PRESSURE: 43689500 35.2925 -420.971 84.2812 -420.971 -489.658 386.125 84.2812 386.125 245.103 GPRESSURE: 43689500 84.217 -399.161 -39.883 -449.149 -450.588 434.004 34.9303 366.491 205.122 PRESSAVG: 43689500 26.4769 -24.0155 29.0247 -24.0155 -60.4244 -61.3441 29.0247 -61.3441 -23.515 GPRESSAVG: 43689500 24.5972 -25.1663 28.4939 -23.8047 -62.0367 -59.2481 29.6523 -63.3214 -23.1224 TIMING: 43689500 CPU: 22655.5, 0.00899113/step Wall: 22655.5, 0.00899113/step, 15.7607 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43689500 1896.3470 10317.0087 6892.5341 95.8063 -67846.3810 -522.0938 0.0000 0.0000 21844.4489 -27322.3298 308.6949 -49166.7787 -27153.2485 309.8304 -69.7542 -53.7496 312306.1483 -19.1542 -20.1873 WRITING COORDINATES TO DCD FILE AT STEP 43690000 WRITING COORDINATES TO RESTART FILE AT STEP 43690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43690000 7.40015 -89.691 26.6193 -89.691 424.849 -54.5959 26.6193 -54.5959 509.082 GPRESSURE: 43690000 136.132 -64.2946 178.528 -58.9846 465.465 64.7703 -80.3378 -205.693 407.654 PRESSAVG: 43690000 2.73949 -6.6183 14.382 -6.6183 -48.226 3.32399 14.382 3.32399 -9.65297 GPRESSAVG: 43690000 1.14936 -7.1267 14.5981 -6.888 -46.1916 3.06407 14.9249 4.01305 -10.2385 TIMING: 43690000 CPU: 22660, 0.00901453/step Wall: 22660, 0.00901453/step, 15.8005 hours remaining, 3726.210938 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: 43690000 1841.5556 10231.9674 6960.5572 80.0690 -67718.4601 -497.6158 0.0000 0.0000 22220.0538 -26881.8730 314.0028 -49101.9268 -26706.3209 310.1300 313.7771 336.4170 312052.2966 -18.3798 -18.4269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43690000 LDB: ============= START OF LOAD BALANCING ============== 22662.9 LDB: ============== END OF LOAD BALANCING =============== 22662.9 LDB: =============== DONE WITH MIGRATION ================ 22662.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22663.2 LDB: Largest compute 2616 load 0.038934 is 13.0% of average load 0.299690 LDB: Average compute 0.011300 is 3.8% of average load 0.299690 LDB: TIME 22663.2 LOAD: AVG 0.29969 MAX 0.326351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22663.2 LOAD: AVG 0.29969 MAX 0.326351 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22663.2 LOAD: AVG 0.29969 MAX 0.317557 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22663.2 LDB: =============== DONE WITH MIGRATION ================ 22663.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43690500 698.958 19.4075 -86.1807 19.4075 -119.394 -426.137 -86.1807 -426.137 80.7672 GPRESSURE: 43690500 736.833 94.6253 -78.3922 -281.171 17.8502 -499.457 -15.6441 -296.192 -11.4058 PRESSAVG: 43690500 10.3704 21.1617 11.3889 21.1617 -6.01966 -17.6021 11.3889 -17.6021 -4.92601 GPRESSAVG: 43690500 9.49496 21.4957 12.3489 20.6642 -5.03856 -18.483 10.8416 -16.3292 -4.49768 TIMING: 43690500 CPU: 22664.6, 0.00904015/step Wall: 22664.6, 0.00904015/step, 15.8441 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43690500 1868.4548 10435.2807 6934.2549 79.7308 -67292.2650 -793.2240 0.0000 0.0000 21947.2077 -26820.5601 310.1471 -48767.7678 -26649.4296 311.9425 220.1105 247.7591 313068.3048 -0.1918 -0.0138 PRESSURE: 43691000 503.254 79.8735 -26.7218 79.8735 338.841 392.597 -26.7218 392.597 444.306 GPRESSURE: 43691000 508.922 94.4026 -1.30934 0.853334 446.869 263.798 -9.76351 442.79 358.959 PRESSAVG: 43691000 6.10636 30.8131 -21.9317 30.8131 17.0462 13.2831 -21.9317 13.2831 10.2547 GPRESSAVG: 43691000 4.76306 30.4497 -21.2592 30.7112 16.0229 13.8488 -20.97 13.8257 10.6735 TIMING: 43691000 CPU: 22669, 0.00897888/step Wall: 22669, 0.00897888/step, 15.7355 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43691000 1870.1448 10340.1277 6950.3349 86.9777 -67598.4874 -613.2646 0.0000 0.0000 22137.0167 -26827.1502 312.8294 -48964.1670 -26666.7329 311.7828 428.8004 438.2499 310639.5967 11.1358 10.4865 PRESSURE: 43691500 158.344 -50.6004 -18.8507 -50.6004 173.451 -128.478 -18.8507 -128.478 -235.523 GPRESSURE: 43691500 144.635 -92.4273 -4.04836 -367.056 292.171 -203.885 51.2466 -208.623 -259.032 PRESSAVG: 43691500 5.06558 31.5466 35.0262 31.5466 -7.87807 -2.3338 35.0262 -2.3338 4.28707 GPRESSAVG: 43691500 7.03046 30.6445 36.0195 29.7948 -10.0667 -1.75593 32.4179 -0.172671 5.70921 TIMING: 43691500 CPU: 22673.6, 0.00910428/step Wall: 22673.6, 0.00910428/step, 15.954 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43691500 1853.1019 10420.5069 7011.6088 101.7361 -67416.4887 -744.9788 0.0000 0.0000 21996.5671 -26777.9467 310.8446 -48774.5138 -26604.4939 312.0712 32.0910 59.2583 310223.9736 0.4915 0.8910 LDB: ============= START OF LOAD BALANCING ============== 22677.4 LDB: ============== END OF LOAD BALANCING =============== 22677.4 LDB: =============== DONE WITH MIGRATION ================ 22677.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22677.7 LDB: Largest compute 2616 load 0.041019 is 13.6% of average load 0.300851 LDB: Average compute 0.011298 is 3.8% of average load 0.300851 LDB: TIME 22677.7 LOAD: AVG 0.300851 MAX 0.32879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22677.7 LOAD: AVG 0.300851 MAX 0.32879 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22677.8 LOAD: AVG 0.300851 MAX 0.318228 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22677.8 LDB: =============== DONE WITH MIGRATION ================ 22677.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43692000 169.129 -5.12264 -30.0745 -5.12264 273.093 37.7318 -30.0745 37.7318 86.2882 GPRESSURE: 43692000 209.638 190.707 27.7523 -74.3788 283.011 -103.648 -60.9822 -20.9126 117.907 PRESSAVG: 43692000 -24.5693 -22.585 33.3967 -22.585 22.4587 -13.151 33.3967 -13.151 8.09785 GPRESSAVG: 43692000 -25.0625 -20.3736 33.8721 -24.3388 21.6565 -12.53 34.6961 -15.0771 6.87045 TIMING: 43692000 CPU: 22678.2, 0.00911629/step Wall: 22678.2, 0.00911629/step, 15.9738 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43692000 1894.9459 10378.1954 6926.5563 85.0801 -67678.7131 -480.0871 0.0000 0.0000 21974.2841 -26899.7383 310.5297 -48874.0224 -26726.3730 310.8421 176.1701 203.5186 310621.7352 1.9957 1.1548 PRESSURE: 43692500 -328.286 195.006 -60.9204 195.006 128.509 -119.486 -60.9204 -119.486 -427.071 GPRESSURE: 43692500 -255.988 -46.7975 -139.863 270.067 132.714 -64.1367 -88.175 62.2344 -420.941 PRESSAVG: 43692500 16.2713 -1.8975 -34.0707 -1.8975 -13.0676 -69.1095 -34.0707 -69.1095 -25.6203 GPRESSAVG: 43692500 16.5416 -0.852287 -31.9875 -2.80889 -12.5374 -68.913 -34.9684 -66.1143 -24.6021 TIMING: 43692500 CPU: 22682.7, 0.00902194/step Wall: 22682.7, 0.00902193/step, 15.8072 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43692500 1842.3265 10305.5502 6856.2390 81.1222 -67560.0487 -679.8954 0.0000 0.0000 21861.5549 -27293.1514 308.9367 -49154.7063 -27125.0127 310.7185 -208.9492 -181.4052 312629.5480 -7.4722 -6.8660 PRESSURE: 43693000 -549.703 -151.973 217.557 -151.973 -176.753 24.7309 217.557 24.7309 -607.978 GPRESSURE: 43693000 -433.402 -45.9688 212.8 -142.645 -176.645 152.413 -20.0435 -156.13 -590.178 PRESSAVG: 43693000 -77.6956 -4.32486 4.77688 -4.32486 -3.16861 -7.17037 4.77688 -7.17037 -15.6478 GPRESSAVG: 43693000 -79.0381 -4.443 4.20903 -5.90067 -2.82275 -6.10006 3.04075 -9.76905 -13.776 TIMING: 43693000 CPU: 22687.1, 0.00895645/step Wall: 22687.1, 0.00895645/step, 15.6912 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43693000 1918.5108 10397.6027 6927.0343 63.8469 -67759.9274 -522.0713 0.0000 0.0000 21968.8966 -27006.1075 310.4536 -48975.0040 -26841.1212 309.4701 -444.8115 -400.0750 311944.8905 -32.1707 -31.8789 LDB: ============= START OF LOAD BALANCING ============== 22691.8 LDB: ============== END OF LOAD BALANCING =============== 22691.8 LDB: =============== DONE WITH MIGRATION ================ 22691.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22692.1 LDB: Largest compute 2616 load 0.036952 is 12.3% of average load 0.300563 LDB: Average compute 0.011330 is 3.8% of average load 0.300563 LDB: TIME 22692.1 LOAD: AVG 0.300563 MAX 0.322509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22692.1 LOAD: AVG 0.300563 MAX 0.322509 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22692.1 LOAD: AVG 0.300563 MAX 0.317215 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22692.1 LDB: =============== DONE WITH MIGRATION ================ 22692.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43693500 -350.802 -401.331 -149.632 -401.331 -381.483 5.08534 -149.632 5.08534 38.9533 GPRESSURE: 43693500 -296.392 -367.518 -83.5177 -500.912 -330.757 33.6453 -359.402 -107.819 -0.953919 PRESSAVG: 43693500 -28.4767 29.4583 18.7876 29.4583 47.4258 45.6182 18.7876 45.6182 29.1852 GPRESSAVG: 43693500 -27.7899 28.0356 18.6285 29.6934 43.7969 45.3754 17.7991 45.0858 28.448 TIMING: 43693500 CPU: 22691.6, 0.00898634/step Wall: 22691.6, 0.00898634/step, 15.7423 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43693500 1886.1976 10455.9305 6896.2162 78.1981 -67689.8476 -587.9102 0.0000 0.0000 22033.8036 -26927.4118 311.3708 -48961.2154 -26755.4586 310.7613 -231.1105 -209.3677 313026.5881 16.0448 14.8183 PRESSURE: 43694000 0.796765 -238.342 -112.832 -238.342 -31.8581 -271.05 -112.832 -271.05 -150.912 GPRESSURE: 43694000 1.38035 -355.835 -45.0723 -182.873 23.5799 -428.667 -88.2012 -138.088 -138.093 PRESSAVG: 43694000 33.8752 67.9844 90.9185 67.9844 26.0112 -27.4228 90.9185 -27.4228 21.6177 GPRESSAVG: 43694000 35.4097 66.5372 90.816 66.9204 26.6737 -28.2607 90.8499 -27.1572 22.872 TIMING: 43694000 CPU: 22696.2, 0.00906231/step Wall: 22696.2, 0.00906231/step, 15.8741 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43694000 1829.3330 10420.6346 6907.5523 82.6337 -67541.0545 -725.5427 0.0000 0.0000 22072.1013 -26954.3423 311.9120 -49026.4436 -26779.8058 311.8427 -60.6578 -37.7109 311387.7716 27.1680 28.3184 PRESSURE: 43694500 185.51 225.187 112.012 225.187 -386.765 220.763 112.012 220.763 -543.898 GPRESSURE: 43694500 145.121 200.478 18.6594 148.882 -482.959 71.075 100.806 106.995 -361.964 PRESSAVG: 43694500 57.0785 -23.6052 46.5801 -23.6052 -90.0846 8.39835 46.5801 8.39835 -0.53073 GPRESSAVG: 43694500 57.1231 -22.3147 47.8994 -24.6131 -87.9002 7.8227 48.3324 7.34258 -0.116061 TIMING: 43694500 CPU: 22700.7, 0.00901525/step Wall: 22700.7, 0.00901525/step, 15.7905 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43694500 1922.5244 10531.7172 6843.1788 89.6074 -67822.2692 -524.8076 0.0000 0.0000 22153.7484 -26806.3007 313.0658 -48960.0490 -26636.4465 311.8312 -248.3843 -233.2675 313259.8058 -11.1789 -10.2977 LDB: ============= START OF LOAD BALANCING ============== 22706.3 LDB: ============== END OF LOAD BALANCING =============== 22706.3 LDB: =============== DONE WITH MIGRATION ================ 22706.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22706.6 LDB: Largest compute 2616 load 0.042463 is 14.2% of average load 0.299939 LDB: Average compute 0.011310 is 3.8% of average load 0.299939 LDB: TIME 22706.6 LOAD: AVG 0.299939 MAX 0.334701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22706.6 LOAD: AVG 0.299939 MAX 0.334701 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22706.6 LOAD: AVG 0.299939 MAX 0.317738 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22706.6 LDB: =============== DONE WITH MIGRATION ================ 22706.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43695000 WRITING COORDINATES TO RESTART FILE AT STEP 43695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43695000 268.7 -119.747 -175.856 -119.747 -267.654 342.749 -175.856 342.749 -300.524 GPRESSURE: 43695000 311.632 -34.9069 -252.122 -259.478 -138.664 492.017 -133.107 94.2369 -363.646 PRESSAVG: 43695000 12.6768 -40.6245 -8.58674 -40.6245 -34.4845 -12.321 -8.58674 -12.321 5.50217 GPRESSAVG: 43695000 11.5499 -42.6915 -9.76019 -41.6338 -35.1802 -13.6305 -8.54905 -13.1536 6.42847 TIMING: 43695000 CPU: 22705.3, 0.00914233/step Wall: 22705.3, 0.00914233/step, 16.0118 hours remaining, 3726.210938 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: 43695000 1885.8978 10367.5005 6924.7509 81.0989 -67935.9458 -450.6265 0.0000 0.0000 22153.8487 -26973.4754 313.0672 -49127.3241 -26790.4381 312.2315 -99.8262 -63.5594 311563.4533 -5.4352 -5.7339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43695000 PRESSURE: 43695500 561.085 460.708 -230.81 460.708 -77.8725 -282.387 -230.81 -282.387 179.222 GPRESSURE: 43695500 474.822 243.386 -250.681 485.889 90.6116 -111.161 -204.873 19.2174 113.773 PRESSAVG: 43695500 50.0693 4.71934 -19.401 4.71934 -16.5768 43.3913 -19.401 43.3913 8.00538 GPRESSAVG: 43695500 51.5249 6.49619 -19.2253 3.60755 -15.5238 43.3387 -19.4017 44.3294 7.58852 TIMING: 43695500 CPU: 22709.7, 0.00888545/step Wall: 22709.7, 0.00888545/step, 15.5606 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43695500 1861.9417 10386.6696 6862.1073 100.4265 -67466.4458 -790.5879 0.0000 0.0000 21946.0941 -27099.7945 310.1313 -49045.8887 -26933.9009 310.5784 220.8115 226.4020 310652.3660 13.8326 14.5299 PRESSURE: 43696000 -303.823 -180.926 -136.391 -180.926 127.293 -152.717 -136.391 -152.717 178.605 GPRESSURE: 43696000 -259.3 -143.669 -129.01 -38.6363 120.603 -217.298 -271.938 -202.554 123.898 PRESSAVG: 43696000 29.0501 31.3879 21.3878 31.3879 -3.16622 -7.25343 21.3878 -7.25343 -4.94147 GPRESSAVG: 43696000 28.7775 31.252 21.1573 32.9318 -3.3806 -8.10337 21.1878 -10.9472 -5.25436 TIMING: 43696000 CPU: 22714.2, 0.00893469/step Wall: 22714.2, 0.00893468/step, 15.6456 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43696000 1895.4292 10242.1359 6892.2036 69.2603 -67617.3771 -603.1471 0.0000 0.0000 21939.6178 -27181.8774 310.0398 -49121.4951 -27011.2944 310.3023 0.6917 -4.9331 312211.1908 6.9808 6.7142 PRESSURE: 43696500 92.8391 -101.619 230.274 -101.619 -581.41 169.696 230.274 169.696 119.096 GPRESSURE: 43696500 203.061 -18.2817 346.259 -246.079 -610.821 129.524 84.168 284.443 97.8167 PRESSAVG: 43696500 13.2056 -34.4926 -19.224 -34.4926 -44.9271 50.9132 -19.224 50.9132 -10.1524 GPRESSAVG: 43696500 12.2852 -34.1705 -20.3268 -32.9388 -44.1485 49.9767 -17.8865 50.3871 -9.99163 TIMING: 43696500 CPU: 22718.6, 0.00891584/step Wall: 22718.6, 0.00891584/step, 15.6114 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43696500 1876.6549 10308.0803 6888.9622 83.7417 -67310.0518 -765.2687 0.0000 0.0000 21968.8117 -26949.0696 310.4524 -48917.8813 -26772.7682 310.2741 -123.1584 -103.3143 311710.8142 -13.9580 -13.9516 LDB: ============= START OF LOAD BALANCING ============== 22720.6 LDB: ============== END OF LOAD BALANCING =============== 22720.6 LDB: =============== DONE WITH MIGRATION ================ 22720.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22720.9 LDB: Largest compute 90 load 0.037677 is 12.5% of average load 0.300609 LDB: Average compute 0.011327 is 3.8% of average load 0.300609 LDB: TIME 22720.9 LOAD: AVG 0.300609 MAX 0.332054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22720.9 LOAD: AVG 0.300609 MAX 0.332054 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22720.9 LOAD: AVG 0.300609 MAX 0.318505 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22720.9 LDB: =============== DONE WITH MIGRATION ================ 22720.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43697000 23.0221 -108.199 63.2926 -108.199 86.2386 235.996 63.2926 235.996 -103.498 GPRESSURE: 43697000 29.9344 -113.564 -3.91353 -62.79 123.703 195.037 55.6198 258.51 -82.8826 PRESSAVG: 43697000 35.6326 -18.1793 -31.8175 -18.1793 -44.089 31.3029 -31.8175 31.3029 0.584066 GPRESSAVG: 43697000 34.111 -21.0677 -33.6122 -20.402 -41.6767 31.0898 -31.6015 30.1792 1.38773 TIMING: 43697000 CPU: 22723.1, 0.00904303/step Wall: 22723.1, 0.00904302/step, 15.8328 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43697000 1783.0896 10487.4130 6942.8703 89.4088 -67737.9435 -648.1990 0.0000 0.0000 22053.3897 -27029.9712 311.6476 -49083.3609 -26854.5422 310.2998 1.9209 23.5848 312294.0637 -2.6241 -2.0594 PRESSURE: 43697500 -212.936 -3.78826 -237.623 -3.78826 186.487 -321.426 -237.623 -321.426 62.4602 GPRESSURE: 43697500 -51.5885 146.681 -130.031 107.196 165.225 -343.808 -53.0778 -321.941 12.0601 PRESSAVG: 43697500 -55.0121 11.486 32.6617 11.486 30.6639 39.9218 32.6617 39.9218 -18.8788 GPRESSAVG: 43697500 -52.891 13.0007 34.2396 12.1614 29.0113 39.5941 32.9784 39.4924 -18.6604 TIMING: 43697500 CPU: 22727.6, 0.00899143/step Wall: 22727.6, 0.00899143/step, 15.7412 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43697500 1876.7703 10322.9197 6920.6088 98.9929 -67247.8879 -797.4081 0.0000 0.0000 22216.0191 -26609.9853 313.9458 -48826.0044 -26432.4493 311.2804 12.0036 41.8989 312533.5668 -14.4090 -14.1800 PRESSURE: 43698000 34.2668 -64.6645 227.724 -64.6645 -293.533 138.907 227.724 138.907 154.391 GPRESSURE: 43698000 56.8445 -21.071 135.567 -4.20973 -236.271 -47.8534 218.621 106.692 108.191 PRESSAVG: 43698000 -27.5049 -15.7949 -6.69011 -15.7949 71.5456 41.7468 -6.69011 41.7468 12.8244 GPRESSAVG: 43698000 -28.9524 -16.2031 -5.97138 -14.5614 72.4646 40.4429 -8.78318 39.8475 13.0541 TIMING: 43698000 CPU: 22732.1, 0.00894221/step Wall: 22732.1, 0.00894221/step, 15.6538 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43698000 1884.2003 10372.5526 6865.3539 74.0644 -67668.9261 -558.3414 0.0000 0.0000 22209.2095 -26821.8869 313.8496 -49031.0964 -26641.8932 312.6423 -34.9584 -23.7452 312797.3104 18.9550 18.8555 LDB: ============= START OF LOAD BALANCING ============== 22734.9 LDB: ============== END OF LOAD BALANCING =============== 22735 LDB: =============== DONE WITH MIGRATION ================ 22735 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22735.3 LDB: Largest compute 2616 load 0.037855 is 12.7% of average load 0.299227 LDB: Average compute 0.011297 is 3.8% of average load 0.299227 LDB: TIME 22735.3 LOAD: AVG 0.299227 MAX 0.327447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22735.3 LOAD: AVG 0.299227 MAX 0.327447 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22735.3 LOAD: AVG 0.299227 MAX 0.316607 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22735.3 LDB: =============== DONE WITH MIGRATION ================ 22735.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43698500 -398.449 -75.9268 360.163 -75.9268 399.429 -88.0145 360.163 -88.0145 -427.473 GPRESSURE: 43698500 -366.539 -117.205 148.022 7.97926 450.929 -215.301 276.896 70.3189 -453.492 PRESSAVG: 43698500 31.7942 5.23481 -12.6566 5.23481 30.3174 86.7771 -12.6566 86.7771 7.34154 GPRESSAVG: 43698500 33.1624 5.59419 -10.882 3.76749 31.0053 87.0565 -12.6506 86.4218 6.40875 TIMING: 43698500 CPU: 22736.6, 0.00896165/step Wall: 22736.6, 0.00896164/step, 15.6866 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43698500 1876.9276 10308.1565 6876.1934 78.9521 -67707.2999 -542.6009 0.0000 0.0000 21940.4214 -27169.2497 310.0512 -49109.6711 -26996.0997 311.0867 -142.1642 -123.0340 311877.4494 23.1510 23.5255 PRESSURE: 43699000 -817.398 29.8002 419.931 29.8002 279.186 222.387 419.931 222.387 451.116 GPRESSURE: 43699000 -562.359 83.3917 359.188 273.642 193.314 238.654 62.8891 62.7131 305.851 PRESSAVG: 43699000 -55.1608 22.7907 42.6004 22.7907 55.5956 -36.4756 42.6004 -36.4756 -14.1737 GPRESSAVG: 43699000 -53.7434 22.8678 40.424 20.5655 55.861 -34.1435 41.7613 -37.0727 -14.6238 TIMING: 43699000 CPU: 22741, 0.00889526/step Wall: 22741, 0.00889527/step, 15.5692 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43699000 1885.7607 10483.0810 6850.0825 80.8835 -67561.0348 -734.3113 0.0000 0.0000 21876.8332 -27118.7053 309.1526 -48995.5384 -26946.6156 310.3529 -29.0321 -21.0644 312517.7041 -4.5796 -4.1687 PRESSURE: 43699500 -701.969 -114.551 106.781 -114.551 272.949 -197.375 106.781 -197.375 -62.5983 GPRESSURE: 43699500 -529.718 -120.843 7.90346 -32.3033 138.1 -312.802 68.5472 -294.574 -30.2578 PRESSAVG: 43699500 -53.7502 24.7818 7.24546 24.7818 72.0607 23.4141 7.24546 23.4141 20.7334 GPRESSAVG: 43699500 -53.1144 24.3188 7.0629 25.116 72.5182 23.1102 7.98032 25.7758 20.3576 TIMING: 43699500 CPU: 22745.5, 0.00887315/step Wall: 22745.5, 0.00887315/step, 15.5292 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43699500 1865.8964 10329.7443 6897.9515 81.3390 -67735.8126 -640.1685 0.0000 0.0000 22062.9153 -27138.1347 311.7822 -49201.0500 -26962.5908 310.6588 -163.8728 -140.6254 312102.3812 13.0147 13.2538 LDB: ============= START OF LOAD BALANCING ============== 22749.2 LDB: ============== END OF LOAD BALANCING =============== 22749.2 LDB: =============== DONE WITH MIGRATION ================ 22749.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22749.6 LDB: Largest compute 2511 load 0.039407 is 13.1% of average load 0.300058 LDB: Average compute 0.011292 is 3.8% of average load 0.300058 LDB: TIME 22749.6 LOAD: AVG 0.300058 MAX 0.323828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22749.6 LOAD: AVG 0.300058 MAX 0.323828 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22749.6 LOAD: AVG 0.300058 MAX 0.318053 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22749.6 LDB: =============== DONE WITH MIGRATION ================ 22749.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43700000 WRITING COORDINATES TO RESTART FILE AT STEP 43700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43700000 9.47209 -67.0417 263.512 -67.0417 -212.951 196.302 263.512 196.302 -125.924 GPRESSURE: 43700000 -18.5142 -169.174 363.311 -135.532 -200.593 252.405 118.966 -108.35 -86.2911 PRESSAVG: 43700000 -52.4666 11.7376 10.6394 11.7376 -0.91903 -82.6015 10.6394 -82.6015 13.1565 GPRESSAVG: 43700000 -53.9861 13.27 8.38912 13.0483 -2.2001 -82.6237 11.4193 -85.0748 15.4842 TIMING: 43700000 CPU: 22750, 0.00898057/step Wall: 22750, 0.00898057/step, 15.716 hours remaining, 3726.210938 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: 43700000 1802.4618 10323.2063 6878.2781 95.5218 -67588.3828 -664.4391 0.0000 0.0000 21965.1790 -27188.1750 310.4010 -49153.3540 -27009.5404 310.0812 -109.8011 -101.7995 311450.6492 -13.4097 -13.5673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43700000 PRESSURE: 43700500 66.535 79.3132 -383.629 79.3132 -51.3215 -76.3778 -383.629 -76.3778 42.8988 GPRESSURE: 43700500 182.905 97.0992 -376.051 55.8688 -198.209 -208.776 -445.124 -39.2019 90.5352 PRESSAVG: 43700500 4.77119 -31.3652 -1.212 -31.3652 16.2667 -10.4669 -1.212 -10.4669 12.9663 GPRESSAVG: 43700500 5.87231 -31.2232 1.27656 -32.6754 15.1257 -12.7872 0.157321 -10.8074 9.936 TIMING: 43700500 CPU: 22754.4, 0.00887051/step Wall: 22754.4, 0.00887051/step, 15.5222 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43700500 1910.6363 10335.4941 6948.0422 93.1108 -67683.4463 -842.1218 0.0000 0.0000 21996.9582 -27241.3266 310.8501 -49238.2848 -27068.0282 310.8951 19.3708 25.0772 310560.3250 11.3347 10.3114 PRESSURE: 43701000 -212.042 -233.854 -288.792 -233.854 170.425 177.142 -288.792 177.142 357.726 GPRESSURE: 43701000 -236.083 -161.013 -168.34 -270.089 351.876 171.821 -207.534 39.7174 320.952 PRESSAVG: 43701000 -67.7626 -22.9555 -18.4351 -22.9555 21.461 -5.23157 -18.4351 -5.23157 20.8458 GPRESSAVG: 43701000 -67.1308 -24.7878 -20.4418 -23.5491 22.0497 -2.88944 -15.7338 -3.73517 21.5282 TIMING: 43701000 CPU: 22758.8, 0.00887112/step Wall: 22758.8, 0.00887112/step, 15.522 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43701000 1886.5139 10218.7564 6860.7309 74.9301 -67648.4972 -634.0336 0.0000 0.0000 21722.8428 -27518.7567 306.9765 -49241.5994 -27354.2556 310.1311 105.3696 145.5817 311272.5770 -8.4853 -7.8510 LDB: ============= START OF LOAD BALANCING ============== 22763.5 LDB: ============== END OF LOAD BALANCING =============== 22763.5 LDB: =============== DONE WITH MIGRATION ================ 22763.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22763.8 LDB: Largest compute 2505 load 0.037019 is 12.3% of average load 0.300478 LDB: Average compute 0.011341 is 3.8% of average load 0.300478 LDB: TIME 22763.8 LOAD: AVG 0.300478 MAX 0.326102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22763.8 LOAD: AVG 0.300478 MAX 0.326102 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22763.8 LOAD: AVG 0.300478 MAX 0.318176 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22763.8 LDB: =============== DONE WITH MIGRATION ================ 22763.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43701500 212.118 22.3262 -145.681 22.3262 -155.848 -412.24 -145.681 -412.24 -32.1285 GPRESSURE: 43701500 170.195 16.1579 -245.023 81.2718 -183.487 -554.286 -142.264 -21.1869 140.468 PRESSAVG: 43701500 -102.293 -74.5193 -50.9708 -74.5193 14.0996 -30.686 -50.9708 -30.686 4.09118 GPRESSAVG: 43701500 -101.933 -72.2161 -51.4216 -74.2357 13.6705 -32.0724 -52.8747 -28.8453 5.39812 TIMING: 43701500 CPU: 22763.3, 0.00894257/step Wall: 22763.3, 0.00894257/step, 15.6458 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43701500 1898.2772 10153.8412 6911.4685 81.4089 -67723.9837 -682.8868 0.0000 0.0000 21841.2797 -27520.5950 308.6502 -49361.8747 -27343.2839 308.2735 8.0472 42.3918 312447.3129 -28.0340 -27.6214 PRESSURE: 43702000 -228.24 137.761 3.27877 137.761 -546.057 145.345 3.27877 145.345 -270.908 GPRESSURE: 43702000 -201.835 37.4648 -7.23541 203.923 -447.852 44.9662 0.247609 220.6 -314.011 PRESSAVG: 43702000 -27.9614 38.0659 16.9678 38.0659 -17.9814 35.7071 16.9678 35.7071 18.4243 GPRESSAVG: 43702000 -27.0397 36.3285 17.9366 37.9346 -18.0917 37.9701 17.7738 37.283 18.6434 TIMING: 43702000 CPU: 22767.8, 0.00891021/step Wall: 22767.8, 0.00891021/step, 15.5879 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43702000 1919.7801 10228.4852 6882.3663 97.6058 -67683.7757 -719.6054 0.0000 0.0000 21779.5723 -27495.5713 307.7781 -49275.1435 -27329.2611 308.6602 -348.4016 -321.2327 310977.4028 -9.1728 -8.8293 PRESSURE: 43702500 -430.603 -154.576 176.855 -154.576 -570.979 -50.7256 176.855 -50.7256 954.072 GPRESSURE: 43702500 -448.18 -92.3402 285.943 -218.317 -544.124 -39.941 37.3988 -110.38 981.41 PRESSAVG: 43702500 -5.88506 0.585023 -0.843375 0.585023 45.4747 -37.2857 -0.843375 -37.2857 38.9599 GPRESSAVG: 43702500 -5.76077 -0.26099 -1.45277 0.928876 43.9962 -36.889 -1.04375 -39.0154 39.3223 TIMING: 43702500 CPU: 22772.2, 0.00894305/step Wall: 22772.2, 0.00894305/step, 15.6441 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43702500 1868.6846 10312.5630 6968.3656 86.6832 -67902.1480 -683.7752 0.0000 0.0000 21943.4130 -27406.2138 310.0934 -49349.6268 -27233.8202 308.5907 -15.8366 -3.6312 310404.6463 26.1832 25.8526 LDB: ============= START OF LOAD BALANCING ============== 22777.8 LDB: ============== END OF LOAD BALANCING =============== 22777.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22777.8 LDB: ============= START OF LOAD BALANCING ============== 22778.1 LDB: Largest compute 2600 load 0.039007 is 12.9% of average load 0.301737 LDB: Average compute 0.011364 is 3.8% of average load 0.301737 LDB: TIME 22778.1 LOAD: AVG 0.301737 MAX 0.326493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22778.1 LOAD: AVG 0.301737 MAX 0.326493 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22778.1 LOAD: AVG 0.301737 MAX 0.319213 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22778.1 LDB: =============== DONE WITH MIGRATION ================ 22778.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43703000 -165.083 71.3924 -303.234 71.3924 -229.003 -194.717 -303.234 -194.717 -591.966 GPRESSURE: 43703000 -248.369 88.7492 -298.088 -1.83445 -273.998 -83.5984 -76.9169 -147.663 -497.662 PRESSAVG: 43703000 12.7217 -10.6107 1.63169 -10.6107 24.3261 -22.9695 1.63169 -22.9695 -5.81687 GPRESSAVG: 43703000 13.3873 -9.76308 0.0272195 -10.5483 25.5643 -24.4133 4.30919 -22.5721 -5.5222 TIMING: 43703000 CPU: 22776.7, 0.00901062/step Wall: 22776.7, 0.00901062/step, 15.7611 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43703000 1882.1109 10357.2127 6885.2602 82.2437 -67635.1484 -841.0537 0.0000 0.0000 22093.3306 -27176.0440 312.2120 -49269.3746 -27004.3962 310.2494 -328.6839 -340.0095 311239.8676 10.4103 11.1431 PRESSURE: 43703500 -228.912 -145.467 -69.3807 -145.467 -258.55 512.925 -69.3807 512.925 514.488 GPRESSURE: 43703500 -199.934 -9.11507 -149.48 -160.437 -177.642 470.627 -151.938 433.333 386.21 PRESSAVG: 43703500 -37.6704 -44.4168 46.6725 -44.4168 21.6536 -25.9904 46.6725 -25.9904 -17.3191 GPRESSAVG: 43703500 -38.5625 -44.3524 47.1554 -43.9895 22.881 -24.8419 44.9869 -25.6208 -17.5372 TIMING: 43703500 CPU: 22781.2, 0.00890549/step Wall: 22781.2, 0.00890549/step, 15.5759 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43703500 1878.1489 10298.3046 6887.6571 75.5225 -67760.9512 -537.1137 0.0000 0.0000 22059.1761 -27099.2556 311.7294 -49158.4318 -26907.5997 310.5354 9.0087 2.8777 312245.0261 -11.1120 -11.0729 PRESSURE: 43704000 -604.74 546.319 -34.2491 546.319 -213.878 -319.331 -34.2491 -319.331 -276.722 GPRESSURE: 43704000 -497.91 472.196 -86.1511 412.794 -149.942 -456.49 44.8473 -188.413 -288.768 PRESSAVG: 43704000 -66.4929 19.221 -18.7583 19.221 40.3917 -35.9511 -18.7583 -35.9511 5.44299 GPRESSAVG: 43704000 -67.8051 20.3447 -18.4836 20.4728 41.2454 -36.1929 -21.2552 -35.6754 4.57374 TIMING: 43704000 CPU: 22785.7, 0.00894129/step Wall: 22785.7, 0.00894129/step, 15.6373 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43704000 1878.7824 10283.9852 6897.6073 97.2814 -67548.9372 -688.1886 0.0000 0.0000 22112.6665 -26966.8030 312.4853 -49079.4695 -26795.7488 311.2263 -365.1132 -312.2068 312058.7992 -6.8861 -7.3286 PRESSURE: 43704500 -177.397 72.8695 -81.9207 72.8695 83.3561 399.17 -81.9207 399.17 297.397 GPRESSURE: 43704500 -207.826 7.32063 -110.696 189.253 177.401 547.01 154.075 317.637 344.715 PRESSAVG: 43704500 -36.2158 -0.985433 13.6275 -0.985433 36.8959 -15.0117 13.6275 -15.0117 -8.71769 GPRESSAVG: 43704500 -34.1669 0.304944 11.5226 1.40868 36.5572 -16.1303 14.4932 -14.7947 -8.67372 TIMING: 43704500 CPU: 22790.2, 0.00898865/step Wall: 22790.2, 0.00898865/step, 15.7189 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43704500 1882.2542 10313.0149 6867.4274 84.7483 -67809.6778 -526.0538 0.0000 0.0000 22159.0315 -27029.2553 313.1405 -49188.2868 -26860.9330 310.9967 67.7855 104.7631 311812.7092 -2.6792 -2.0945 LDB: ============= START OF LOAD BALANCING ============== 22792.1 LDB: ============== END OF LOAD BALANCING =============== 22792.1 LDB: =============== DONE WITH MIGRATION ================ 22792.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22792.5 LDB: Largest compute 280 load 0.037543 is 12.5% of average load 0.300270 LDB: Average compute 0.011320 is 3.8% of average load 0.300270 LDB: TIME 22792.5 LOAD: AVG 0.30027 MAX 0.321763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22792.5 LOAD: AVG 0.30027 MAX 0.321763 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22792.5 LOAD: AVG 0.30027 MAX 0.317282 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22792.5 LDB: =============== DONE WITH MIGRATION ================ 22792.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43705000 WRITING COORDINATES TO RESTART FILE AT STEP 43705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43705000 -17.8182 1.23565 85.4704 1.23565 -29.6909 -250.182 85.4704 -250.182 375.366 GPRESSURE: 43705000 -8.49083 140.41 32.4861 -61.4855 -36.6314 -272.762 117.856 -92.9546 415.498 PRESSAVG: 43705000 5.45819 37.3439 -4.20695 37.3439 -24.5408 22.8716 -4.20695 22.8716 -4.71716 GPRESSAVG: 43705000 7.11681 36.9736 -2.30899 35.9679 -24.5246 23.5285 -5.1133 23.4591 -3.95069 TIMING: 43705000 CPU: 22794.6, 0.0089356/step Wall: 22794.6, 0.00893561/step, 15.6249 hours remaining, 3726.210938 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: 43705000 1880.1312 10370.7279 6889.7875 91.9144 -67741.1636 -650.9631 0.0000 0.0000 21987.8452 -27171.7205 310.7213 -49159.5656 -27007.2336 311.3349 109.2856 123.4585 311673.6694 -7.9332 -7.1195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43705000 PRESSURE: 43705500 41.8511 -315.269 -311.326 -315.269 652.428 261.609 -311.326 261.609 625.284 GPRESSURE: 43705500 68.5454 -398.999 -144.823 -176.463 652.305 323.39 -433.563 310.795 637.48 PRESSAVG: 43705500 -64.0432 -28.9362 -42.545 -28.9362 36.7968 -40.5905 -42.545 -40.5905 4.2525 GPRESSAVG: 43705500 -64.3312 -30.3443 -41.9294 -30.065 36.0069 -40.2739 -41.4889 -41.4166 4.13597 TIMING: 43705500 CPU: 22799.1, 0.00889278/step Wall: 22799.1, 0.00889278/step, 15.5488 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43705500 1831.5771 10333.6278 6909.1466 89.7518 -67870.8885 -531.8823 0.0000 0.0000 21833.6633 -27405.0042 308.5425 -49238.6674 -27236.3592 309.5602 439.8541 452.7770 309831.6645 -7.6647 -8.0628 PRESSURE: 43706000 -210.444 117.394 -16.4665 117.394 133.021 -180.818 -16.4665 -180.818 355.774 GPRESSURE: 43706000 -178.324 -6.75195 165.07 581.431 283.824 -209.273 -78.3778 -271.684 223.396 PRESSAVG: 43706000 -64.2643 -32.2807 -29.4226 -32.2807 60.5223 34.5496 -29.4226 34.5496 -7.28411 GPRESSAVG: 43706000 -63.4955 -33.0945 -27.8279 -31.4022 60.5145 32.9432 -30.3684 36.05 -8.89085 TIMING: 43706000 CPU: 22803.5, 0.00894322/step Wall: 22803.5, 0.00894322/step, 15.6357 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43706000 1837.1913 10378.1009 6880.9349 70.0640 -67820.7751 -600.3950 0.0000 0.0000 22025.8341 -27229.0450 311.2582 -49254.8791 -27054.6135 309.8794 92.7838 109.6319 312357.6088 -3.6754 -3.9573 LDB: ============= START OF LOAD BALANCING ============== 22806.4 LDB: ============== END OF LOAD BALANCING =============== 22806.4 LDB: =============== DONE WITH MIGRATION ================ 22806.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22806.8 LDB: Largest compute 2616 load 0.039778 is 13.2% of average load 0.300850 LDB: Average compute 0.011311 is 3.8% of average load 0.300850 LDB: TIME 22806.8 LOAD: AVG 0.30085 MAX 0.329857 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22806.8 LOAD: AVG 0.30085 MAX 0.329857 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22806.8 LOAD: AVG 0.30085 MAX 0.317635 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22806.8 LDB: =============== DONE WITH MIGRATION ================ 22806.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43706500 399.983 122.53 301.333 122.53 64.4661 -196.378 301.333 -196.378 138.87 GPRESSURE: 43706500 442.999 25.2244 220.438 68.0023 101.516 -184.058 82.7406 -161.629 116.493 PRESSAVG: 43706500 -38.7008 6.22523 25.8075 6.22523 41.6225 46.1704 25.8075 46.1704 -1.10493 GPRESSAVG: 43706500 -36.0918 5.03655 26.0596 5.13187 40.7379 47.0224 26.3865 47.4196 -1.02895 TIMING: 43706500 CPU: 22808, 0.00899926/step Wall: 22808, 0.00899926/step, 15.7325 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43706500 1858.1398 10286.4044 6944.0299 81.5336 -67689.5548 -674.6308 0.0000 0.0000 22142.8682 -27051.2097 312.9121 -49194.0780 -26873.3543 311.4535 201.1062 220.3359 310625.1622 0.6056 1.2057 PRESSURE: 43707000 29.3966 -23.5203 23.0256 -23.5203 -495.396 -36.3102 23.0256 -36.3102 -61.385 GPRESSURE: 43707000 18.9476 -46.69 177.468 29.262 -417.884 -55.7589 259.332 -92.1106 33.768 PRESSAVG: 43707000 58.3758 -2.73346 -4.63147 -2.73346 -16.9378 20.2681 -4.63147 20.2681 -7.39677 GPRESSAVG: 43707000 56.143 -2.65846 -4.75981 -3.38454 -17.802 22.4234 -5.34663 18.944 -6.73687 TIMING: 43707000 CPU: 22812.5, 0.00885911/step Wall: 22812.5, 0.00885911/step, 15.4862 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43707000 1938.4725 10418.4282 6861.4921 76.2339 -67677.3088 -522.1192 0.0000 0.0000 22001.0285 -26903.7728 310.9076 -48904.8013 -26737.4640 311.5380 -175.7950 -121.7227 312118.7764 11.3471 10.5347 PRESSURE: 43707500 103.508 -223.377 179.888 -223.377 -441.827 -97.4312 179.888 -97.4312 619.65 GPRESSURE: 43707500 37.6619 -141.085 204.992 -126.48 -293.82 -45.788 80.1595 -349.064 553.048 PRESSAVG: 43707500 -1.55282 -40.7352 -62.5672 -40.7352 -1.19179 0.246097 -62.5672 0.246097 34.4373 GPRESSAVG: 43707500 -0.521406 -41.701 -63.0281 -37.967 -1.79383 -2.83278 -63.1276 0.882753 31.6121 TIMING: 43707500 CPU: 22816.9, 0.00885018/step Wall: 22816.9, 0.00885018/step, 15.4694 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43707500 1880.7887 10400.6278 6885.6617 86.1293 -68061.4249 -429.6713 0.0000 0.0000 21849.8417 -27388.0470 308.7711 -49237.8887 -27219.9855 310.7377 93.7771 98.9634 310359.5450 10.5642 9.7656 LDB: ============= START OF LOAD BALANCING ============== 22820.6 LDB: ============== END OF LOAD BALANCING =============== 22820.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22820.6 LDB: ============= START OF LOAD BALANCING ============== 22821 LDB: Largest compute 2500 load 0.039691 is 13.2% of average load 0.300067 LDB: Average compute 0.011357 is 3.8% of average load 0.300067 LDB: TIME 22821 LOAD: AVG 0.300067 MAX 0.320475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22821 LOAD: AVG 0.300067 MAX 0.320475 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22821 LOAD: AVG 0.300067 MAX 0.316623 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22821 LDB: =============== DONE WITH MIGRATION ================ 22821 Info: useSync: 1 useProxySync: 0 PRESSURE: 43708000 -398.726 56.3636 -88.9532 56.3636 -129.426 -227.202 -88.9532 -227.202 -87.2753 GPRESSURE: 43708000 -358.326 -6.3544 -118.491 183.037 -157.456 -224.023 -99.8631 -141.305 -84.9857 PRESSAVG: 43708000 -49.0332 56.7578 4.07527 56.7578 52.3005 66.6332 4.07527 66.6332 5.86067 GPRESSAVG: 43708000 -52.5633 56.0604 5.44516 53.7636 51.6614 66.7761 3.44573 66.4382 7.18691 TIMING: 43708000 CPU: 22821.3, 0.00886378/step Wall: 22821.3, 0.00886379/step, 15.4919 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43708000 1931.9724 10328.6126 6851.1246 78.5318 -67823.5947 -702.2942 0.0000 0.0000 21813.6961 -27521.9514 308.2604 -49335.6476 -27353.1507 308.8407 -205.1424 -200.2560 311608.2797 3.0427 2.0950 PRESSURE: 43708500 357.301 -223.513 -5.51098 -223.513 -138.43 -168.612 -5.51098 -168.612 -62.7981 GPRESSURE: 43708500 227.693 -82.3935 -17.5187 -111.283 90.4571 -214.827 9.12985 -68.9002 -85.0574 PRESSAVG: 43708500 -32.6445 -52.3646 -28.7553 -52.3646 65.4603 11.9571 -28.7553 11.9571 1.60626 GPRESSAVG: 43708500 -31.8874 -53.5976 -27.2876 -53.1536 64.3604 13.5939 -30.8727 10.3986 0.761385 TIMING: 43708500 CPU: 22825.8, 0.00889221/step Wall: 22825.8, 0.00889221/step, 15.5404 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43708500 1841.9205 10307.9043 6863.3617 85.0706 -67882.5565 -535.6154 0.0000 0.0000 21912.6004 -27407.3144 309.6580 -49319.9148 -27237.3697 308.9009 52.0240 77.6976 311445.5114 11.4740 11.0781 PRESSURE: 43709000 -206.765 -224.338 -60.9271 -224.338 -898.875 -21.5266 -60.9271 -21.5266 236.777 GPRESSURE: 43709000 -276.781 -260.04 -70.6681 -83.56 -680.246 -74.5612 -100.134 12.2132 170.172 PRESSAVG: 43709000 -20.9942 -11.6998 -10.2666 -11.6998 48.5136 24.0331 -10.2666 24.0331 -19.7014 GPRESSAVG: 43709000 -20.5493 -12.0952 -12.0487 -11.7024 47.7807 23.0298 -11.5845 23.289 -20.9112 TIMING: 43709000 CPU: 22830.2, 0.00891509/step Wall: 22830.2, 0.00891509/step, 15.5791 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43709000 1898.2575 10334.9295 6892.6450 67.1813 -67810.7594 -620.1237 0.0000 0.0000 21832.6315 -27405.2383 308.5279 -49237.8698 -27232.2884 309.3890 -289.6209 -262.2850 311385.1841 2.6060 2.1067 LDB: ============= START OF LOAD BALANCING ============== 22834.8 LDB: ============== END OF LOAD BALANCING =============== 22834.8 LDB: =============== DONE WITH MIGRATION ================ 22834.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22835.2 LDB: Largest compute 2616 load 0.037938 is 12.6% of average load 0.300945 LDB: Average compute 0.011322 is 3.8% of average load 0.300945 LDB: TIME 22835.2 LOAD: AVG 0.300945 MAX 0.326331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22835.2 LOAD: AVG 0.300945 MAX 0.326331 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22835.2 LOAD: AVG 0.300945 MAX 0.318564 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22835.2 LDB: =============== DONE WITH MIGRATION ================ 22835.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43709500 -253.757 -321.162 373.746 -321.162 -24.8524 -111.354 373.746 -111.354 -464.313 GPRESSURE: 43709500 -311.097 -210.297 386.502 -287.137 105.164 -289.377 106.764 -199.821 -486.288 PRESSAVG: 43709500 -57.5826 -0.904898 45.9982 -0.904898 51.3856 50.5233 45.9982 50.5233 31.3305 GPRESSAVG: 43709500 -60.6156 -0.83444 45.5231 -3.67385 51.2046 48.513 46.2393 52.3209 32.0129 TIMING: 43709500 CPU: 22834.7, 0.00890507/step Wall: 22834.7, 0.00890507/step, 15.5604 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43709500 1831.1824 10373.4144 6882.7407 83.9225 -67953.4733 -388.0028 0.0000 0.0000 22123.9239 -27046.2921 312.6443 -49170.2161 -26868.0283 309.9558 -247.6409 -230.7403 311106.4896 8.3778 7.5340 WRITING COORDINATES TO DCD FILE AT STEP 43710000 WRITING COORDINATES TO RESTART FILE AT STEP 43710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43710000 -407.291 -165.183 -21.6312 -165.183 13.2112 -10.9779 -21.6312 -10.9779 425.716 GPRESSURE: 43710000 -378.258 -176.993 -218.486 -411.688 3.55647 -104.099 -37.399 26.895 493.86 PRESSAVG: 43710000 -40.0552 -31.2566 34.7779 -31.2566 75.6706 -18.8789 34.7779 -18.8789 14.9741 GPRESSAVG: 43710000 -38.0749 -32.9373 34.0709 -29.307 74.1962 -16.3072 34.7341 -17.979 14.4925 TIMING: 43710000 CPU: 22839.1, 0.00890813/step Wall: 22839.1, 0.00890813/step, 15.5645 hours remaining, 3726.210938 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: 43710000 1875.3392 10309.2634 6930.2649 86.7688 -67631.8589 -634.0747 0.0000 0.0000 21996.1431 -27068.1543 310.8386 -49064.2973 -26887.6824 309.8372 10.5453 39.7195 311827.4900 16.8631 16.8713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43710000 PRESSURE: 43710500 467.273 259.522 -113.456 259.522 792.806 -141.45 -113.456 -141.45 561.107 GPRESSURE: 43710500 630.76 205.161 -132.27 219.567 908.259 -173.817 -164.119 67.8001 352.043 PRESSAVG: 43710500 -66.0162 -27.9352 53.3715 -27.9352 77.1575 -49.1426 53.3715 -49.1426 -11.9596 GPRESSAVG: 43710500 -66.3023 -26.023 54.3176 -28.0642 78.2988 -48.9247 53.5013 -46.905 -12.862 TIMING: 43710500 CPU: 22843.6, 0.00892154/step Wall: 22843.6, 0.00892154/step, 15.5867 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43710500 1835.2911 10413.0496 6972.3612 84.3750 -67669.4511 -595.0488 0.0000 0.0000 22081.1345 -26878.2886 312.0397 -48959.4231 -26710.5243 310.6138 607.0618 630.3541 310553.5171 -0.2728 -0.2885 LDB: ============= START OF LOAD BALANCING ============== 22849.1 LDB: ============== END OF LOAD BALANCING =============== 22849.1 LDB: =============== DONE WITH MIGRATION ================ 22849.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22849.5 LDB: Largest compute 280 load 0.037141 is 12.3% of average load 0.302257 LDB: Average compute 0.011354 is 3.8% of average load 0.302257 LDB: TIME 22849.5 LOAD: AVG 0.302257 MAX 0.324538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22849.5 LOAD: AVG 0.302257 MAX 0.324538 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22849.5 LOAD: AVG 0.302257 MAX 0.319818 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22849.5 LDB: =============== DONE WITH MIGRATION ================ 22849.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43711000 -669.095 -210.997 -86.4911 -210.997 -246.53 368.499 -86.4911 368.499 -346.466 GPRESSURE: 43711000 -674.942 -290.384 -46.7404 -110.694 -200.247 306.395 -197.963 488.065 -322.059 PRESSAVG: 43711000 -21.7814 -22.1024 18.6763 -22.1024 50.3247 -50.1504 18.6763 -50.1504 9.40304 GPRESSAVG: 43711000 -22.8773 -21.8178 17.8016 -21.8475 50.8799 -48.9718 18.406 -50.4582 9.60221 TIMING: 43711000 CPU: 22848.1, 0.0089787/step Wall: 22848.1, 0.00897871/step, 15.6853 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43711000 1868.8353 10345.7688 6895.7384 80.5183 -67444.1026 -767.3249 0.0000 0.0000 21985.8374 -27034.7294 310.6930 -49020.5667 -26869.4622 311.2584 -420.6970 -399.0825 311624.8304 12.6488 12.5349 PRESSURE: 43711500 -538.63 188.045 86.1039 188.045 -511.878 128.52 86.1039 128.52 -414.922 GPRESSURE: 43711500 -357.618 -73.0755 89.7826 313.196 -675.594 -18.2222 52.6113 242.132 -408.305 PRESSAVG: 43711500 -2.4118 -9.56749 -37.7204 -9.56749 48.6694 -29.5782 -37.7204 -29.5782 11.3467 GPRESSAVG: 43711500 -2.90669 -6.54619 -39.8438 -9.04004 47.1856 -31.7529 -36.9163 -30.7152 12.4342 TIMING: 43711500 CPU: 22852.6, 0.0089923/step Wall: 22852.6, 0.0089923/step, 15.7078 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43711500 1879.9053 10386.5436 6867.2851 90.4203 -67679.4514 -654.2510 0.0000 0.0000 22013.0252 -27096.5228 311.0772 -49109.5480 -26933.4669 310.4029 -488.4766 -480.5057 309552.5880 19.2014 18.9044 PRESSURE: 43712000 -71.2283 -198.095 -363.681 -198.095 74.1021 139.652 -363.681 139.652 -267.44 GPRESSURE: 43712000 -60.8624 -158.356 -355.59 -283.169 18.9843 253.298 -207.523 258.188 -97.534 PRESSAVG: 43712000 -51.2645 -14.0217 -34.2763 -14.0217 86.659 -43.7844 -34.2763 -43.7844 3.51358 GPRESSAVG: 43712000 -49.0283 -15.7461 -33.0239 -13.7746 86.4599 -42.0694 -33.7248 -41.0837 5.06584 TIMING: 43712000 CPU: 22857.1, 0.00897384/step Wall: 22857.1, 0.00897384/step, 15.6743 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43712000 1855.4684 10447.2329 6858.4070 77.0578 -67477.8084 -679.3415 0.0000 0.0000 22044.0963 -26874.8876 311.5163 -48918.9838 -26711.8065 310.9312 -88.1888 -46.4707 310421.0247 12.9694 14.1658 PRESSURE: 43712500 -247.549 88.1634 16.4505 88.1634 360.023 419.734 16.4505 419.734 -302.922 GPRESSURE: 43712500 -172.906 52.6182 -36.21 155.899 279.644 442.529 1.42724 260.476 -236.011 PRESSAVG: 43712500 -119.042 3.86508 -27.5086 3.86508 105.029 8.31861 -27.5086 8.31861 10.2599 GPRESSAVG: 43712500 -120.19 3.57611 -27.4098 3.65213 104.962 6.71066 -25.7856 7.60902 10.4987 TIMING: 43712500 CPU: 22861.6, 0.00900932/step Wall: 22861.6, 0.00900932/step, 15.735 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43712500 1878.0011 10448.7605 6840.2619 90.9661 -67491.2607 -787.0236 0.0000 0.0000 22053.2468 -26967.0479 311.6456 -49020.2948 -26796.4587 311.5987 -63.4828 -43.0909 311716.9658 -1.2512 -1.5764 LDB: ============= START OF LOAD BALANCING ============== 22863.5 LDB: ============== END OF LOAD BALANCING =============== 22863.5 LDB: =============== DONE WITH MIGRATION ================ 22863.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22863.9 LDB: Largest compute 2512 load 0.038529 is 12.8% of average load 0.299848 LDB: Average compute 0.011322 is 3.8% of average load 0.299848 LDB: TIME 22863.9 LOAD: AVG 0.299848 MAX 0.326737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22863.9 LOAD: AVG 0.299848 MAX 0.326737 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22863.9 LOAD: AVG 0.299848 MAX 0.317807 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22863.9 LDB: =============== DONE WITH MIGRATION ================ 22863.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43713000 -55.4502 298.002 -101.876 298.002 235.248 -138.332 -101.876 -138.332 320.948 GPRESSURE: 43713000 -66.3486 382.738 -81.8792 186.859 171.696 17.0802 -94.9354 -16.6488 389.468 PRESSAVG: 43713000 -33.5563 28.2728 -49.461 28.2728 51.223 -33.7526 -49.461 -33.7526 -19.0329 GPRESSAVG: 43713000 -33.438 28.7155 -51.5543 25.2954 49.7668 -33.3729 -49.0014 -33.7873 -17.349 TIMING: 43713000 CPU: 22866.1, 0.00898747/step Wall: 22866.1, 0.00898747/step, 15.6956 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43713000 1919.7194 10393.9338 6865.4913 85.6365 -67763.9690 -500.7798 0.0000 0.0000 22126.3980 -26873.5697 312.6793 -48999.9676 -26692.1443 312.6805 166.9152 164.9386 311977.5161 -0.4554 -0.3401 PRESSURE: 43713500 119.99 -90.4134 -363.691 -90.4134 -751.291 7.96773 -363.691 7.96773 -401.075 GPRESSURE: 43713500 136.039 -116.995 -303.411 -159.584 -606.605 56.5651 -122.158 52.9126 -488.062 PRESSAVG: 43713500 -23.654 -44.4149 -49.7653 -44.4149 -30.4409 12.2487 -49.7653 12.2487 -16.8477 GPRESSAVG: 43713500 -23.7438 -44.7917 -47.9368 -43.8052 -30.2016 11.0446 -49.8957 12.4082 -15.9981 TIMING: 43713500 CPU: 22870.6, 0.00897837/step Wall: 22870.6, 0.00897837/step, 15.6785 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43713500 1869.7888 10428.7816 6897.7091 87.8249 -67566.8396 -738.4228 0.0000 0.0000 21958.6874 -27062.4705 310.3093 -49021.1579 -26884.2705 311.4383 -344.1252 -319.5427 310920.6683 -23.6475 -23.3145 PRESSURE: 43714000 514.321 233.057 123.061 233.057 -631.445 -229.438 123.061 -229.438 -563.558 GPRESSURE: 43714000 491.272 35.0103 92.3005 193.118 -658.144 -162.761 22.36 -169.933 -446.363 PRESSAVG: 43714000 37.8528 -27.3388 -14.3979 -27.3388 -6.41415 16.9889 -14.3979 16.9889 -7.19629 GPRESSAVG: 43714000 39.7122 -26.8841 -13.2867 -26.4027 -6.03716 16.8118 -16.1416 18.5736 -9.13469 TIMING: 43714000 CPU: 22875, 0.00896294/step Wall: 22875, 0.00896294/step, 15.6503 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43714000 1879.2114 10371.1980 6918.8713 81.4372 -67652.9426 -677.2232 0.0000 0.0000 21940.2435 -27139.2043 310.0487 -49079.4479 -26978.4249 310.6639 -226.8939 -204.4118 311454.1523 8.0808 8.1801 LDB: ============= START OF LOAD BALANCING ============== 22877.9 LDB: ============== END OF LOAD BALANCING =============== 22877.9 LDB: =============== DONE WITH MIGRATION ================ 22877.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22878.2 LDB: Largest compute 1508 load 0.037589 is 12.5% of average load 0.301328 LDB: Average compute 0.011346 is 3.8% of average load 0.301328 LDB: TIME 22878.3 LOAD: AVG 0.301328 MAX 0.331924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22878.3 LOAD: AVG 0.301328 MAX 0.331924 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22878.3 LOAD: AVG 0.301328 MAX 0.31936 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22878.3 LDB: =============== DONE WITH MIGRATION ================ 22878.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43714500 -274.335 -226.89 186.542 -226.89 356.929 -28.0656 186.542 -28.0656 321.343 GPRESSURE: 43714500 -270.381 -275.955 267.015 -231.202 432.188 -105.639 275.8 151.569 284.052 PRESSAVG: 43714500 29.3782 -47.5741 20.0967 -47.5741 -30.3976 63.2266 20.0967 63.2266 -8.69731 GPRESSAVG: 43714500 28.1038 -46.1324 18.8968 -48.8605 -29.9471 62.8806 19.302 64.0213 -8.21464 TIMING: 43714500 CPU: 22879.5, 0.00898803/step Wall: 22879.5, 0.00898803/step, 15.6929 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43714500 1859.7439 10332.1468 6905.6603 86.2097 -67684.5113 -800.1508 0.0000 0.0000 21974.5661 -27326.3355 310.5337 -49300.9015 -27148.7748 310.0671 134.6456 148.6197 309691.1849 -3.2389 -3.3526 WRITING COORDINATES TO DCD FILE AT STEP 43715000 WRITING COORDINATES TO RESTART FILE AT STEP 43715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43715000 65.9667 -167.3 -164.753 -167.3 649.503 111.421 -164.753 111.421 376.207 GPRESSURE: 43715000 221.487 30.8333 64.5135 -140.119 704.272 182.437 -163.733 126.731 137.215 PRESSAVG: 43715000 55.4678 -43.5518 57.9116 -43.5518 -4.35554 6.83859 57.9116 6.83859 0.660961 GPRESSAVG: 43715000 56.6098 -45.0296 56.4226 -42.9123 -4.37847 6.5215 57.3782 9.74347 -1.17606 TIMING: 43715000 CPU: 22884, 0.00897156/step Wall: 22884, 0.00897156/step, 15.6628 hours remaining, 3726.210938 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: 43715000 1868.0155 10327.9677 6851.2995 78.9950 -67691.0879 -744.0318 0.0000 0.0000 21991.6025 -27317.2393 310.7744 -49308.8418 -27151.2537 310.4067 363.8922 354.3243 309241.2480 17.2577 17.0184 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43715000 PRESSURE: 43715500 385.784 -201.052 -280.102 -201.052 -13.2664 108.028 -280.102 108.028 -497.061 GPRESSURE: 43715500 417.898 -154.739 -251.613 -239.146 -126.833 247.685 -185.627 209.084 -393.23 PRESSAVG: 43715500 -9.69107 -18.6972 43.1252 -18.6972 -15.7565 39.5008 43.1252 39.5008 24.3328 GPRESSAVG: 43715500 -10.0172 -18.3774 43.9697 -19.9735 -15.3474 39.042 44.2628 39.2229 24.35 TIMING: 43715500 CPU: 22888.5, 0.00897078/step Wall: 22888.5, 0.00897078/step, 15.6602 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43715500 1888.9866 10244.6523 6881.6888 88.4854 -67642.2711 -741.7580 0.0000 0.0000 21760.0668 -27520.1492 307.5025 -49280.2160 -27347.3020 309.8351 -41.5145 -34.0549 310716.5372 -0.3716 -0.3382 LDB: ============= START OF LOAD BALANCING ============== 22892.2 LDB: ============== END OF LOAD BALANCING =============== 22892.2 LDB: =============== DONE WITH MIGRATION ================ 22892.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22892.6 LDB: Largest compute 2739 load 0.038227 is 12.7% of average load 0.301168 LDB: Average compute 0.011365 is 3.8% of average load 0.301168 LDB: TIME 22892.6 LOAD: AVG 0.301168 MAX 0.320171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22892.6 LOAD: AVG 0.301168 MAX 0.320171 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22892.6 LOAD: AVG 0.301168 MAX 0.31913 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22892.6 LDB: =============== DONE WITH MIGRATION ================ 22892.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43716000 34.3798 -190.538 -106.121 -190.538 401.599 -55.047 -106.121 -55.047 176.632 GPRESSURE: 43716000 44.3683 -190.114 -68.2644 -209.552 501.233 -204.914 -103.224 -128.679 59.2299 PRESSAVG: 43716000 -109.441 -26.489 16.2966 -26.489 78.211 43.4368 16.2966 43.4368 0.229888 GPRESSAVG: 43716000 -108.522 -26.185 16.5471 -26.8042 79.6639 43.9831 15.0167 43.9086 -0.296595 TIMING: 43716000 CPU: 22893, 0.00895082/step Wall: 22893, 0.00895082/step, 15.6242 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43716000 1812.5190 10243.4122 6902.7867 71.2640 -67759.6968 -692.5344 0.0000 0.0000 21834.3619 -27587.8874 308.5524 -49422.2494 -27407.1997 307.6217 204.2036 201.6104 310433.4125 -10.3333 -9.7183 PRESSURE: 43716500 55.122 61.2845 93.3537 61.2845 682.505 -225.815 93.3537 -225.815 -261.07 GPRESSURE: 43716500 15.6034 -86.3584 -9.68783 122.768 657.928 -117.519 184.657 -353.663 -101.22 PRESSAVG: 43716500 -46.1378 33.1041 31.5435 33.1041 49.1207 20.277 31.5435 20.277 -15.194 GPRESSAVG: 43716500 -45.6541 31.7052 31.8799 32.5839 49.5034 20.6357 30.8151 20.2598 -14.7227 TIMING: 43716500 CPU: 22897.4, 0.00891861/step Wall: 22897.4, 0.00891861/step, 15.5667 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43716500 1881.9542 10336.7205 6907.9410 85.5716 -67660.6603 -732.7652 0.0000 0.0000 21970.2917 -27210.9465 310.4733 -49181.2382 -27041.1643 309.3490 158.8526 190.7703 309400.9706 -4.0703 -3.6245 PRESSURE: 43717000 26.7929 -249.668 -193.346 -249.668 252.84 321.955 -193.346 321.955 206.792 GPRESSURE: 43717000 86.1409 -481.664 -178.659 -95.9766 223.129 474.671 -331.227 116.189 221.848 PRESSAVG: 43717000 -12.4949 -32.5574 108.085 -32.5574 41.8952 20.4392 108.085 20.4392 -0.09827 GPRESSAVG: 43717000 -14.372 -34.8047 107.229 -34.7498 43.8334 20.6548 106.924 20.8295 -0.171761 TIMING: 43717000 CPU: 22901.9, 0.0089538/step Wall: 22901.9, 0.0089538/step, 15.6269 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43717000 1880.6738 10341.3623 6887.7292 86.1785 -67888.6675 -710.7313 0.0000 0.0000 21902.9381 -27500.5170 309.5215 -49403.4551 -27334.1131 309.6102 162.1416 177.0395 309349.3190 9.7673 9.7632 LDB: ============= START OF LOAD BALANCING ============== 22906.5 LDB: ============== END OF LOAD BALANCING =============== 22906.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22906.6 LDB: ============= START OF LOAD BALANCING ============== 22906.9 LDB: Largest compute 137 load 0.039848 is 13.2% of average load 0.302437 LDB: Average compute 0.011387 is 3.8% of average load 0.302437 LDB: TIME 22906.9 LOAD: AVG 0.302437 MAX 0.321523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22906.9 LOAD: AVG 0.302437 MAX 0.321523 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22906.9 LOAD: AVG 0.302437 MAX 0.320077 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22906.9 LDB: =============== DONE WITH MIGRATION ================ 22906.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43717500 -215.57 54.4077 53.5308 54.4077 -202.751 -289.45 53.5308 -289.45 -253.652 GPRESSURE: 43717500 -195.092 116.531 34.7026 131.919 -281.381 -242.775 251.963 -201.494 -147.772 PRESSAVG: 43717500 -46.4126 22.6725 60.2112 22.6725 -19.4336 7.48093 60.2112 7.48093 -19.5956 GPRESSAVG: 43717500 -43.9253 22.8636 58.6525 22.1246 -21.85 7.63113 60.2488 7.09583 -17.6032 TIMING: 43717500 CPU: 22906.4, 0.00896801/step Wall: 22906.4, 0.00896801/step, 15.6504 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43717500 1872.8055 10350.3367 6908.3179 74.2972 -68000.5683 -677.5993 0.0000 0.0000 22012.3064 -27460.1038 311.0670 -49472.4103 -27283.2299 308.7760 -223.9909 -208.0816 310623.7810 -28.4806 -27.7928 PRESSURE: 43718000 483.653 -54.5334 99.582 -54.5334 -22.2019 -444.198 99.582 -444.198 422.986 GPRESSURE: 43718000 428.083 -48.9285 -37.4862 -252.827 19.2001 -468.665 122.319 -442.541 489.752 PRESSAVG: 43718000 66.0616 51.6486 106.87 51.6486 -57.0682 22.6358 106.87 22.6358 2.30635 GPRESSAVG: 43718000 67.0197 49.5879 107.292 53.0257 -55.9367 22.1976 108.827 23.1811 0.944423 TIMING: 43718000 CPU: 22910.8, 0.00889247/step Wall: 22910.8, 0.00889247/step, 15.5174 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43718000 1822.1165 10388.1627 6930.6129 98.1406 -67496.7759 -770.1849 0.0000 0.0000 22010.0327 -27017.8954 311.0349 -49027.9281 -26856.3361 310.0113 294.8122 312.3451 310314.8942 3.7666 4.0091 PRESSURE: 43718500 -1004.18 285.694 191.817 285.694 352.758 188.611 191.817 188.611 -349.965 GPRESSURE: 43718500 -822.214 178.997 145.991 263.634 319.882 214.018 28.213 148.534 -373.089 PRESSAVG: 43718500 -3.42393 52.4218 18.8942 52.4218 -33.2509 -34.021 18.8942 -34.021 30.784 GPRESSAVG: 43718500 -3.44392 52.2389 19.931 53.7824 -33.3497 -32.4099 18.9661 -34.0336 30.1821 TIMING: 43718500 CPU: 22915.3, 0.00891337/step Wall: 22915.3, 0.00891337/step, 15.5526 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43718500 1878.7192 10378.6418 6860.3711 75.3958 -67395.3508 -809.3685 0.0000 0.0000 22055.1435 -26956.4479 311.6724 -49011.5914 -26791.0961 311.1056 -333.7968 -291.8070 312688.0031 -1.9636 -2.2039 LDB: ============= START OF LOAD BALANCING ============== 22920.8 LDB: ============== END OF LOAD BALANCING =============== 22920.8 LDB: =============== DONE WITH MIGRATION ================ 22920.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22921.2 LDB: Largest compute 2616 load 0.036802 is 12.2% of average load 0.300451 LDB: Average compute 0.011342 is 3.8% of average load 0.300451 LDB: TIME 22921.2 LOAD: AVG 0.300451 MAX 0.322686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22921.2 LOAD: AVG 0.300451 MAX 0.322686 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22921.2 LOAD: AVG 0.300451 MAX 0.318383 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22921.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 22921.2 PRESSURE: 43719000 424.501 78.4881 533.303 78.4881 -255.528 172.069 533.303 172.069 165.2 GPRESSURE: 43719000 271.313 59.1158 558.276 -50.8029 -46.4319 228.831 439.946 146.655 78.3342 PRESSAVG: 43719000 -46.3668 13.3296 -1.64595 13.3296 37.6293 -54.4514 -1.64595 -54.4514 5.20397 GPRESSAVG: 43719000 -46.456 15.3924 -2.75668 12.5026 37.9101 -53.7951 -0.926104 -57.0268 6.09194 TIMING: 43719000 CPU: 22919.8, 0.00894584/step Wall: 22919.8, 0.00894584/step, 15.608 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43719000 1855.2223 10374.9716 6815.7862 86.1784 -67802.2270 -666.5287 0.0000 0.0000 21966.2229 -27370.3742 310.4158 -49336.5971 -27197.8806 310.4834 111.3913 101.0719 310109.8294 -1.1778 -0.8180 PRESSURE: 43719500 657.351 -582.897 -40.7679 -582.897 492.877 -488.618 -40.7679 -488.618 815.276 GPRESSURE: 43719500 418.887 -336.65 116.511 -425.853 741.682 -511.197 212.279 -266.726 813.287 PRESSAVG: 43719500 -79.7285 15.1139 -1.21266 15.1139 115.679 15.2202 -1.21266 15.2202 27.7047 GPRESSAVG: 43719500 -78.9632 15.4874 -2.73566 15.2893 114.208 15.778 -1.13685 15.7021 28.3017 TIMING: 43719500 CPU: 22924.2, 0.00894406/step Wall: 22924.2, 0.00894406/step, 15.6037 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43719500 1827.2984 10504.9351 6867.4106 81.5404 -67779.4517 -496.2303 0.0000 0.0000 21923.7382 -27070.7594 309.8154 -48994.4975 -26897.4507 310.8746 655.1679 657.9518 310030.7691 21.2184 21.1822 WRITING COORDINATES TO DCD FILE AT STEP 43720000 WRITING COORDINATES TO RESTART FILE AT STEP 43720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43720000 65.3027 -235.8 321.775 -235.8 620.289 -344.246 321.775 -344.246 582.346 GPRESSURE: 43720000 70.2121 -341.639 440.298 -229.027 742.703 -423.405 177.798 -310.902 580.397 PRESSAVG: 43720000 -25.1053 -10.1724 51.5417 -10.1724 -11.2731 -38.611 51.5417 -38.611 26.7037 GPRESSAVG: 43720000 -26.6819 -10.6393 51.2488 -9.50781 -9.42775 -38.1597 53.3888 -38.251 26.958 TIMING: 43720000 CPU: 22928.7, 0.00888321/step Wall: 22928.7, 0.00888321/step, 15.4963 hours remaining, 3726.210938 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: 43720000 1861.1463 10286.3847 6834.8793 98.5256 -67769.1734 -493.4355 0.0000 0.0000 22045.2352 -27136.4378 311.5324 -49181.6731 -26971.6832 309.9405 422.6457 464.4373 310707.5619 -3.2249 -3.0505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43720000 PRESSURE: 43720500 -484.957 76.9905 184.103 76.9905 90.0267 186.179 184.103 186.179 1007.14 GPRESSURE: 43720500 -301.694 20.2 370.165 -56.1156 32.1713 16.2083 46.7737 214.651 952.392 PRESSAVG: 43720500 -35.9882 50.2978 71.5017 50.2978 58.814 39.1452 71.5017 39.1452 13.8587 GPRESSAVG: 43720500 -37.731 49.4975 71.7771 49.9415 60.2729 37.0648 68.9286 40.4545 11.16 TIMING: 43720500 CPU: 22933.1, 0.00888177/step Wall: 22933.1, 0.00888177/step, 15.4925 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43720500 1893.2212 10222.6100 6853.6227 75.9245 -67543.8144 -735.1718 0.0000 0.0000 21943.5390 -27290.0689 310.0952 -49233.6079 -27116.0399 310.6222 204.0705 227.6231 310378.8790 12.2282 11.2340 LDB: ============= START OF LOAD BALANCING ============== 22935.1 LDB: ============== END OF LOAD BALANCING =============== 22935.1 LDB: =============== DONE WITH MIGRATION ================ 22935.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22935.4 LDB: Largest compute 137 load 0.036546 is 12.2% of average load 0.299989 LDB: Average compute 0.011381 is 3.8% of average load 0.299989 LDB: TIME 22935.4 LOAD: AVG 0.299989 MAX 0.325419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22935.4 LOAD: AVG 0.299989 MAX 0.325419 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22935.4 LOAD: AVG 0.299989 MAX 0.317974 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22935.4 LDB: =============== DONE WITH MIGRATION ================ 22935.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43721000 -124.296 -200.745 15.0388 -200.745 439.658 133.331 15.0388 133.331 -258.397 GPRESSURE: 43721000 -8.11293 -146.671 -68.8664 -283.195 237.79 250.729 -12.7751 93.6694 -153.005 PRESSAVG: 43721000 -0.478776 -23.3667 15.7102 -23.3667 -14.4481 -18.3348 15.7102 -18.3348 -0.323678 GPRESSAVG: 43721000 -1.38253 -21.0868 15.1738 -23.0779 -13.6659 -18.4857 15.6015 -18.0431 0.0691592 TIMING: 43721000 CPU: 22937.6, 0.00894831/step Wall: 22937.6, 0.00894831/step, 15.6073 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43721000 1880.5428 10347.9208 6925.7223 71.7132 -67640.3350 -677.3697 0.0000 0.0000 22022.1081 -27069.6975 311.2055 -49091.8055 -26895.9161 310.8419 18.9885 25.5573 311425.9744 -5.0835 -4.9931 PRESSURE: 43721500 8.86376 123.716 101.797 123.716 -64.2595 -131.905 101.797 -131.905 346.111 GPRESSURE: 43721500 -36.1454 -1.01314 145.267 99.1049 31.1446 -237.32 -67.2007 87.2324 390.943 PRESSAVG: 43721500 -4.46339 -26.5999 -22.473 -26.5999 62.1691 29.7831 -22.473 29.7831 9.59887 GPRESSAVG: 43721500 -4.69834 -28.4979 -21.069 -25.8744 59.3864 30.1902 -22.4783 31.1932 9.67385 TIMING: 43721500 CPU: 22942.1, 0.00892056/step Wall: 22942.1, 0.00892056/step, 15.5577 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43721500 1833.7889 10372.4715 6848.1788 93.1042 -67636.0147 -671.9739 0.0000 0.0000 22012.1697 -27148.2754 311.0651 -49160.4451 -26977.0752 311.1814 96.9051 128.6473 311546.9333 22.4349 21.4540 PRESSURE: 43722000 -208.896 -345.737 38.4101 -345.737 -380.025 -410.388 38.4101 -410.388 230.687 GPRESSURE: 43722000 -189.553 -345.179 -14.06 -313.768 -386.637 -487.497 -117.126 -243.347 210.188 PRESSAVG: 43722000 -18.6407 24.9259 37.2117 24.9259 -43.5858 100.954 37.2117 100.954 -12.9997 GPRESSAVG: 43722000 -16.6064 27.4705 36.3687 24.2781 -43.8543 101.898 37.967 101.194 -15.8806 TIMING: 43722000 CPU: 22946.5, 0.0089274/step Wall: 22946.5, 0.0089274/step, 15.5684 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43722000 1808.0504 10276.0259 6881.3930 65.8126 -67737.3236 -694.0307 0.0000 0.0000 22004.9310 -27395.1414 310.9628 -49400.0724 -27207.4129 310.2245 -119.4114 -122.0004 311637.2728 -25.0754 -25.4471 LDB: ============= START OF LOAD BALANCING ============== 22949.4 LDB: ============== END OF LOAD BALANCING =============== 22949.4 LDB: =============== DONE WITH MIGRATION ================ 22949.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22949.7 LDB: Largest compute 280 load 0.036669 is 12.1% of average load 0.301940 LDB: Average compute 0.011327 is 3.8% of average load 0.301940 LDB: TIME 22949.7 LOAD: AVG 0.30194 MAX 0.331477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22949.7 LOAD: AVG 0.30194 MAX 0.331477 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22949.7 LOAD: AVG 0.30194 MAX 0.319166 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22949.7 LDB: =============== DONE WITH MIGRATION ================ 22949.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43722500 2.81136 6.01548 170.832 6.01548 471.748 -67.5412 170.832 -67.5412 -306.92 GPRESSURE: 43722500 149.282 -170.123 29.9325 -80.1437 359.763 -169.581 103.41 44.2075 -266.839 PRESSAVG: 43722500 -2.2599 -29.1065 6.36803 -29.1065 4.44969 26.4104 6.36803 26.4104 21.736 GPRESSAVG: 43722500 -3.20242 -29.0874 6.64453 -28.07 4.15858 28.4222 5.52107 25.6653 20.9733 TIMING: 43722500 CPU: 22951, 0.00898848/step Wall: 22951, 0.00898848/step, 15.6737 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43722500 1879.4388 10318.4404 6844.5043 73.0784 -67915.5172 -488.9433 0.0000 0.0000 21737.5058 -27551.4929 307.1837 -49288.9987 -27388.2796 308.9394 55.8800 80.7355 310650.6506 7.9753 7.3098 PRESSURE: 43723000 28.8397 -192.066 231.638 -192.066 -258.907 95.6755 231.638 95.6755 -81.9477 GPRESSURE: 43723000 -49.0681 -88.0797 77.1642 -149.276 -22.9966 25.8552 139.664 140.498 -196.426 PRESSAVG: 43723000 31.3591 60.5093 -8.72902 60.5093 -5.91858 31.0872 -8.72902 31.0872 1.39011 GPRESSAVG: 43723000 30.9817 59.7087 -7.90484 58.642 -5.54378 30.502 -9.24143 30.9001 0.992297 TIMING: 43723000 CPU: 22955.5, 0.0089731/step Wall: 22955.5, 0.0089731/step, 15.6456 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43723000 1897.9916 10229.4364 6845.9515 87.7519 -68008.8992 -543.8931 0.0000 0.0000 22072.5274 -27419.1334 311.9180 -49491.6608 -27246.2691 309.3698 -104.0051 -89.4970 311328.4417 8.9435 8.8101 PRESSURE: 43723500 207.218 203.33 54.6142 203.33 215.197 520.439 54.6142 520.439 -74.9384 GPRESSURE: 43723500 363.024 203.221 -168.313 144.9 96.462 418.566 92.3853 615.217 -133.471 PRESSAVG: 43723500 35.8827 36.1594 7.52506 36.1594 -39.448 -9.81416 7.52506 -9.81416 7.20816 GPRESSAVG: 43723500 36.1311 35.2258 8.58203 37.6015 -40.1636 -8.87631 7.72755 -10.1292 6.68883 TIMING: 43723500 CPU: 22960.1, 0.009207/step Wall: 22960.1, 0.009207/step, 16.0522 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43723500 1823.4633 10441.7856 6904.7376 83.0171 -67880.4091 -662.1104 0.0000 0.0000 21848.9947 -27440.5213 308.7592 -49289.5160 -27276.3970 309.6914 115.8255 108.6716 311308.8878 1.2143 0.8854 LDB: ============= START OF LOAD BALANCING ============== 22963.9 LDB: ============== END OF LOAD BALANCING =============== 22963.9 LDB: =============== DONE WITH MIGRATION ================ 22963.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22964.2 LDB: Largest compute 2616 load 0.036416 is 12.1% of average load 0.301512 LDB: Average compute 0.011351 is 3.8% of average load 0.301512 LDB: TIME 22964.2 LOAD: AVG 0.301512 MAX 0.328578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22964.3 LOAD: AVG 0.301512 MAX 0.328578 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22964.3 LOAD: AVG 0.301512 MAX 0.319161 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22964.3 LDB: =============== DONE WITH MIGRATION ================ 22964.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43724000 -425.607 300.443 241.069 300.443 275.679 -303.444 241.069 -303.444 -566.252 GPRESSURE: 43724000 -407.716 274.907 195.302 166.497 358.947 -320.485 338.93 -46.4704 -628.174 PRESSAVG: 43724000 -11.5558 53.3574 -8.1934 53.3574 44.1428 -42.0984 -8.1934 -42.0984 -15.318 GPRESSAVG: 43724000 -11.1136 54.0311 -6.43858 54.9231 43.4092 -43.7951 -7.61862 -38.8502 -13.9934 TIMING: 43724000 CPU: 22964.6, 0.00903655/step Wall: 22964.6, 0.00903655/step, 15.7537 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43724000 1837.7378 10425.9629 6873.7814 93.0183 -68012.2658 -538.5201 0.0000 0.0000 21840.7846 -27479.5009 308.6432 -49320.2855 -27313.3980 309.3307 -238.7266 -225.6475 311399.8877 5.7563 6.1007 PRESSURE: 43724500 138.67 -12.3668 -160.452 -12.3668 640.315 100.352 -160.452 100.352 -110.451 GPRESSURE: 43724500 372.566 17.4569 -108.306 79.3225 577.642 9.89069 174.537 202.347 -258.382 PRESSAVG: 43724500 36.5702 74.7842 -7.33459 74.7842 -54.6541 -104.993 -7.33459 -104.993 -12.5268 GPRESSAVG: 43724500 36.2201 74.6546 -6.30011 74.4806 -53.5345 -104.945 -5.32815 -106.07 -14.2183 TIMING: 43724500 CPU: 22969.1, 0.00894547/step Wall: 22969.1, 0.00894547/step, 15.5937 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43724500 1849.4059 10203.8101 6864.0188 86.0285 -67904.6041 -492.9047 0.0000 0.0000 21734.5200 -27659.7255 307.1415 -49394.2456 -27485.9962 308.5517 222.8448 230.6088 311858.4710 -10.2035 -10.5109 PRESSURE: 43725000 -79.9955 65.1859 -366.897 65.1859 -600.345 -450.655 -366.897 -450.655 -702.572 GPRESSURE: 43725000 -65.2359 67.5429 -393.686 17.2481 -645.802 -459.782 -261.627 -592.209 -702.932 PRESSAVG: 43725000 29.8351 54.2006 79.2399 54.2006 -9.33352 34.4969 79.2399 34.4969 23.5409 GPRESSAVG: 43725000 29.8414 54.3965 80.4057 54.3522 -9.23421 35.1383 78.3994 34.5412 24.012 TIMING: 43725000 CPU: 22973.6, 0.00889784/step Wall: 22973.6, 0.00889784/step, 15.5094 hours remaining, 3726.210938 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: 43725000 1847.8573 10264.1311 6893.5804 75.6841 -67912.3792 -591.1442 0.0000 0.0000 21903.9112 -27518.3592 309.5352 -49422.2704 -27345.4186 308.7381 -460.9706 -471.3233 312729.5707 14.6808 14.8730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43725000 WRITING COORDINATES TO DCD FILE AT STEP 43725000 WRITING COORDINATES TO RESTART FILE AT STEP 43725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43725000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 22978.5 LDB: ============== END OF LOAD BALANCING =============== 22978.5 LDB: =============== DONE WITH MIGRATION ================ 22978.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22978.9 LDB: Largest compute 2500 load 0.037482 is 12.4% of average load 0.301138 LDB: Average compute 0.011318 is 3.8% of average load 0.301138 LDB: TIME 22978.9 LOAD: AVG 0.301138 MAX 0.319278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22978.9 LOAD: AVG 0.301138 MAX 0.319278 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22978.9 LOAD: AVG 0.301138 MAX 0.319091 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22978.9 LDB: =============== DONE WITH MIGRATION ================ 22978.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43725500 -82.7742 321.32 -8.34314 321.32 -426.719 -35.4792 -8.34314 -35.4792 -706.126 GPRESSURE: 43725500 -52.5532 193.681 -110.035 354.236 -308.081 -128.666 -88.8518 -235.467 -806.012 PRESSAVG: 43725500 35.4888 28.6866 42.9804 28.6866 -4.64646 47.3559 42.9804 47.3559 5.6854 GPRESSAVG: 43725500 36.0651 28.6483 41.9264 29.0141 -6.03798 47.734 43.388 47.7333 7.11539 TIMING: 43725500 CPU: 22978.4, 0.00967172/step Wall: 22978.4, 0.00967172/step, 16.857 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43725500 1858.7194 10381.0256 6867.4168 87.7062 -67817.8334 -662.4134 0.0000 0.0000 21746.2768 -27539.1020 307.3076 -49285.3788 -27370.7783 308.9184 -405.2065 -388.8823 311227.5851 12.1759 12.3808 PRESSURE: 43726000 465.03 565.617 53.2123 565.617 -210.66 -88.0688 53.2123 -88.0688 -468.896 GPRESSURE: 43726000 318.867 482.934 14.7276 577.594 -111.207 -42.7159 190.941 -20.8191 -332.957 PRESSAVG: 43726000 7.36534 35.022 73.4938 35.022 41.1338 55.8917 73.4938 55.8917 39.1027 GPRESSAVG: 43726000 8.29718 34.9226 73.4381 34.2541 43.3391 56.1062 74.4075 57.0547 38.6347 TIMING: 43726000 CPU: 22982.8, 0.00885767/step Wall: 22982.8, 0.00885767/step, 15.437 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43726000 1838.6100 10281.3784 6858.9507 97.3740 -67784.1068 -621.9361 0.0000 0.0000 21894.2490 -27435.4809 309.3987 -49329.7299 -27258.9392 309.0331 -71.5086 -41.7656 310811.4869 29.2006 30.0903 PRESSURE: 43726500 -244.087 49.7054 -72.5695 49.7054 -44.5523 53.7676 -72.5695 53.7676 -627.151 GPRESSURE: 43726500 -203.291 190.13 -22.7272 -72.9213 66.6846 19.9629 47.3932 82.2833 -690.176 PRESSAVG: 43726500 84.0932 39.8118 42.1796 39.8118 -23.9644 71.0029 42.1796 71.0029 -7.08262 GPRESSAVG: 43726500 84.347 39.2683 40.9076 39.6087 -25.9623 71.0197 42.5391 70.3965 -7.0689 TIMING: 43726500 CPU: 22987.2, 0.00885749/step Wall: 22987.2, 0.00885749/step, 15.4354 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43726500 1828.1752 10505.5191 6888.6828 71.9655 -67551.7724 -911.9034 0.0000 0.0000 21991.3898 -27177.9432 310.7714 -49169.3330 -27005.4306 310.3098 -305.2636 -275.5941 311712.5927 17.6821 17.1053 LDB: ============= START OF LOAD BALANCING ============== 22992.8 LDB: ============== END OF LOAD BALANCING =============== 22992.8 LDB: =============== DONE WITH MIGRATION ================ 22992.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 22993.1 LDB: Largest compute 2777 load 0.037243 is 12.4% of average load 0.301261 LDB: Average compute 0.011370 is 3.8% of average load 0.301261 LDB: TIME 22993.1 LOAD: AVG 0.301261 MAX 0.329349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 22993.1 LOAD: AVG 0.301261 MAX 0.329349 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 22993.1 LOAD: AVG 0.301261 MAX 0.318835 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 22993.1 LDB: =============== DONE WITH MIGRATION ================ 22993.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43727000 330.935 27.7782 -32.4789 27.7782 -242.133 94.4707 -32.4789 94.4707 80.6099 GPRESSURE: 43727000 382.834 -11.7703 42.639 -71.7392 -53.1006 29.7544 -140.937 175.243 -153.748 PRESSAVG: 43727000 -53.5545 17.4491 -23.8357 17.4491 81.8616 -8.07868 -23.8357 -8.07868 -8.75805 GPRESSAVG: 43727000 -54.7095 17.3583 -23.3534 17.4669 83.325 -7.73187 -26.4874 -7.89859 -7.47551 TIMING: 43727000 CPU: 22991.7, 0.0089333/step Wall: 22991.7, 0.0089333/step, 15.5663 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43727000 1898.7193 10260.9819 6870.6350 88.2495 -68057.1570 -492.7679 0.0000 0.0000 22035.5926 -27395.7466 311.3961 -49431.3392 -27214.4418 310.3611 56.4707 58.6617 310257.9772 6.5163 7.0467 PRESSURE: 43727500 108.853 205.28 -294.022 205.28 240.818 89.2871 -294.022 89.2871 497.652 GPRESSURE: 43727500 282.032 249.195 -305.989 297.727 264.887 45.065 -397.518 77.4645 401.277 PRESSAVG: 43727500 -44.3615 4.06817 7.86744 4.06817 83.8451 33.8206 7.86744 33.8206 12.2382 GPRESSAVG: 43727500 -44.6948 2.81366 5.98531 4.9211 82.3839 31.1503 9.89306 31.0631 12.7374 TIMING: 43727500 CPU: 22996.1, 0.00886573/step Wall: 22996.1, 0.00886573/step, 15.4473 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43727500 1858.1746 10457.5025 6889.1480 80.6118 -67979.7669 -620.2489 0.0000 0.0000 21822.0405 -27492.5384 308.3783 -49314.5789 -27316.1864 309.0322 282.4412 316.0654 309746.5846 17.2406 16.8089 PRESSURE: 43728000 382.273 182.038 115.139 182.038 -88.9093 -466.478 115.139 -466.478 124.609 GPRESSURE: 43728000 360.178 24.8476 10.5451 -2.31141 -0.308069 -361.562 119.576 -369.94 120.066 PRESSAVG: 43728000 25.3216 40.9847 -29.5776 40.9847 45.6826 -21.1282 -29.5776 -21.1282 5.73337 GPRESSAVG: 43728000 26.5104 40.9673 -27.0462 42.5157 43.8382 -18.9043 -30.0911 -20.5007 7.13923 TIMING: 43728000 CPU: 23000.6, 0.00886169/step Wall: 23000.6, 0.00886169/step, 15.439 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43728000 1887.4747 10448.5186 6973.4838 90.2404 -67876.9094 -582.4701 0.0000 0.0000 21795.5449 -27264.1171 308.0038 -49059.6620 -27096.3531 309.9450 139.3240 159.9785 310997.8391 25.5792 25.8293 PRESSURE: 43728500 185.572 -429.582 29.6393 -429.582 -39.73 139.735 29.6393 139.735 55.9801 GPRESSURE: 43728500 298.549 -310.726 12.5102 -283.798 -189.12 84.3173 60.4149 -4.41488 154.493 PRESSAVG: 43728500 -33.1619 -13.3566 35.6495 -13.3566 -8.41961 -46.0502 35.6495 -46.0502 -5.18006 GPRESSAVG: 43728500 -31.9278 -11.7673 36.0528 -13.3387 -10.2288 -47.4683 34.1407 -45.5638 -3.97785 TIMING: 43728500 CPU: 23005, 0.00892086/step Wall: 23005, 0.00892086/step, 15.5409 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43728500 1830.2241 10445.3939 6907.9295 82.6329 -67738.2480 -765.1400 0.0000 0.0000 21774.4454 -27462.7622 307.7057 -49237.2076 -27290.9446 310.0940 67.2740 87.9741 310279.3199 -15.5872 -15.3781 LDB: ============= START OF LOAD BALANCING ============== 23007 LDB: ============== END OF LOAD BALANCING =============== 23007 LDB: =============== DONE WITH MIGRATION ================ 23007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23007.3 LDB: Largest compute 2616 load 0.039272 is 13.1% of average load 0.300730 LDB: Average compute 0.011360 is 3.8% of average load 0.300730 LDB: TIME 23007.3 LOAD: AVG 0.30073 MAX 0.32633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23007.3 LOAD: AVG 0.30073 MAX 0.32633 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23007.3 LOAD: AVG 0.30073 MAX 0.318323 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23007.4 LDB: =============== DONE WITH MIGRATION ================ 23007.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43729000 413.635 -110.719 -92.7674 -110.719 -329.621 337.471 -92.7674 337.471 182.591 GPRESSURE: 43729000 435.233 -60.1846 -63.0128 -71.8576 -307.943 345.884 -182.094 131.951 155.266 PRESSAVG: 43729000 -10.3665 -19.2741 -20.9092 -19.2741 -21.1201 35.7086 -20.9092 35.7086 -16.0138 GPRESSAVG: 43729000 -9.7337 -20.3568 -20.9596 -19.3683 -20.1487 35.4398 -20.7055 36.0136 -17 TIMING: 43729000 CPU: 23009.5, 0.00895158/step Wall: 23009.5, 0.00895158/step, 15.5931 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43729000 1877.3623 10360.9684 6866.4517 90.5911 -67929.7181 -684.3801 0.0000 0.0000 22117.6140 -27301.1106 312.5552 -49418.7247 -27120.4117 309.5652 88.8685 94.1853 310264.3109 -15.8335 -15.6275 PRESSURE: 43729500 68.2954 18.0204 62.1149 18.0204 95.2613 -86.5025 62.1149 -86.5025 25.6988 GPRESSURE: 43729500 49.4997 -20.147 -2.44197 11.7851 232.436 -72.1765 140.494 -46.8414 -85.1157 PRESSAVG: 43729500 31.248 -20.012 24.3098 -20.012 -66.7074 59.8309 24.3098 59.8309 15.8302 GPRESSAVG: 43729500 31.802 -23.0832 24.6023 -19.5351 -65.9426 58.7846 24.8032 60.9112 17.5821 TIMING: 43729500 CPU: 23014, 0.00890332/step Wall: 23014, 0.00890332/step, 15.5079 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43729500 1890.2823 10276.9279 6937.6116 69.8324 -68031.6247 -462.7252 0.0000 0.0000 21786.8371 -27532.8587 307.8808 -49319.6957 -27365.3936 309.4501 63.0852 65.6067 311757.2243 -6.5431 -5.5195 PRESSURE: 43730000 181.939 -106.574 -109.629 -106.574 -167.534 -77.5898 -109.629 -77.5898 -794.599 GPRESSURE: 43730000 297.247 -159.108 -33.7512 -294.49 -192.921 -111.11 -240.611 -285.392 -808.705 PRESSAVG: 43730000 35.4433 102.26 1.42013 102.26 6.23111 -24.0422 1.42013 -24.0422 12.0615 GPRESSAVG: 43730000 36.0152 104.928 2.10013 100.967 7.16828 -23.6056 1.35949 -22.8244 11.8182 TIMING: 43730000 CPU: 23018.4, 0.00888614/step Wall: 23018.4, 0.00888614/step, 15.4767 hours remaining, 3726.210938 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: 43730000 1797.0634 10148.9424 6928.6810 87.7163 -68038.3150 -521.0407 0.0000 0.0000 21811.8367 -27785.1159 308.2341 -49596.9526 -27608.6721 308.3643 -260.0645 -234.7932 310861.9494 17.9120 18.3339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43730000 WRITING COORDINATES TO DCD FILE AT STEP 43730000 WRITING COORDINATES TO RESTART FILE AT STEP 43730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43730000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23021.4 LDB: ============== END OF LOAD BALANCING =============== 23021.4 LDB: =============== DONE WITH MIGRATION ================ 23021.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23021.7 LDB: Largest compute 2616 load 0.039592 is 13.1% of average load 0.301581 LDB: Average compute 0.011347 is 3.8% of average load 0.301581 LDB: TIME 23021.7 LOAD: AVG 0.301581 MAX 0.329287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23021.7 LOAD: AVG 0.301581 MAX 0.329287 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23021.7 LOAD: AVG 0.301581 MAX 0.319564 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23021.7 LDB: =============== DONE WITH MIGRATION ================ 23021.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43730500 75.497 351.627 368.125 351.627 786.478 -6.37846 368.125 -6.37846 31.3808 GPRESSURE: 43730500 45.5182 325.916 366.522 373.917 695.877 -78.528 240.59 51.7983 215.815 PRESSAVG: 43730500 -36.9824 36.6282 9.54033 36.6282 36.1119 -6.54232 9.54033 -6.54232 17.9599 GPRESSAVG: 43730500 -36.4932 33.7804 8.03165 38.1538 36.2972 -5.26252 8.09302 -7.34836 17.7693 TIMING: 43730500 CPU: 23023, 0.00925152/step Wall: 23023, 0.00925152/step, 16.1118 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43730500 1871.5510 10315.4174 6861.1908 81.9891 -68095.8906 -591.4989 0.0000 0.0000 21964.2729 -27592.9683 310.3882 -49557.2413 -27418.1062 308.7031 297.7854 319.0702 311642.3159 5.6965 5.8578 PRESSURE: 43731000 -330.811 135.643 329.879 135.643 336.255 284.963 329.879 284.963 -333.747 GPRESSURE: 43731000 -122.835 256.312 276.943 271.343 224.578 244.789 369.468 289.835 -387.873 PRESSAVG: 43731000 -43.4487 53.0619 -21.4221 53.0619 42.0705 -6.53432 -21.4221 -6.53432 6.96748 GPRESSAVG: 43731000 -42.6219 55.42 -22.4663 52.4635 42.5771 -5.73251 -21.9494 -8.2603 6.55899 TIMING: 43731000 CPU: 23027.5, 0.0089684/step Wall: 23027.5, 0.0089684/step, 15.6175 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43731000 1838.7144 10312.5390 6846.9910 85.4117 -67977.4592 -611.5924 0.0000 0.0000 21671.9917 -27833.4038 306.2579 -49505.3956 -27662.2484 307.5121 -109.4342 -95.3767 311811.9242 1.8631 2.1714 PRESSURE: 43731500 458.907 -53.5651 -284.992 -53.5651 117.411 -72.6171 -284.992 -72.6171 -448.438 GPRESSURE: 43731500 425.201 -91.4474 -264.033 -72.4074 318.688 -174.463 -196.396 79.1943 -495.081 PRESSAVG: 43731500 -19.978 -44.3076 48.2433 -44.3076 -49.3701 77.6921 48.2433 77.6921 27.7072 GPRESSAVG: 43731500 -20.7512 -45.7101 49.2117 -43.859 -50.9452 76.2099 48.7256 78.769 28.7639 TIMING: 43731500 CPU: 23031.9, 0.0088629/step Wall: 23031.9, 0.0088629/step, 15.4325 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43731500 1857.2430 10264.2603 6888.3369 74.6142 -67680.8614 -782.5359 0.0000 0.0000 21871.8646 -27507.0782 309.0824 -49378.9429 -27333.9436 308.8983 42.6264 82.9361 311330.0768 -13.8803 -14.3108 LDB: ============= START OF LOAD BALANCING ============== 23035.7 LDB: ============== END OF LOAD BALANCING =============== 23035.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23035.7 LDB: ============= START OF LOAD BALANCING ============== 23036 LDB: Largest compute 2616 load 0.038766 is 12.9% of average load 0.300863 LDB: Average compute 0.011350 is 3.8% of average load 0.300863 LDB: TIME 23036 LOAD: AVG 0.300863 MAX 0.32941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23036 LOAD: AVG 0.300863 MAX 0.32941 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23036 LOAD: AVG 0.300863 MAX 0.316946 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23036 LDB: =============== DONE WITH MIGRATION ================ 23036 Info: useSync: 1 useProxySync: 0 PRESSURE: 43732000 -407.515 -57.4211 330.337 -57.4211 81.386 471.448 330.337 471.448 140.699 GPRESSURE: 43732000 -417.696 -23.4001 208.382 -69.1927 169.467 431.121 435.56 241.677 152.058 PRESSAVG: 43732000 -50.0392 -46.227 -38.3218 -46.227 48.4147 -73.5744 -38.3218 -73.5744 15.8666 GPRESSAVG: 43732000 -51.6085 -45.3266 -40.4078 -44.3831 50.1189 -73.3172 -38.9281 -74.4378 15.3437 TIMING: 43732000 CPU: 23036.4, 0.00892523/step Wall: 23036.4, 0.00892523/step, 15.5398 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43732000 1913.8952 10257.5670 6888.4151 83.8595 -67810.5417 -593.2245 0.0000 0.0000 21673.6972 -27586.3323 306.2820 -49260.0295 -27420.2938 308.6199 -61.8098 -32.0567 310375.7621 4.7474 4.6180 PRESSURE: 43732500 103.062 -21.5104 -45.5356 -21.5104 -97.1283 -21.157 -45.5356 -21.157 -719.205 GPRESSURE: 43732500 28.1553 -57.6706 -128.416 32.8874 20.5442 -32.4728 -33.5289 -102.483 -697.761 PRESSAVG: 43732500 -71.5843 -37.6556 40.0216 -37.6556 84.0644 -4.31921 40.0216 -4.31921 3.21185 GPRESSAVG: 43732500 -71.2684 -36.1028 40.4826 -40.9897 82.7282 -3.92083 39.8977 -2.09927 4.87997 TIMING: 43732500 CPU: 23040.8, 0.00886964/step Wall: 23040.8, 0.00886964/step, 15.4418 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43732500 1831.7154 10387.6314 6863.2878 80.1078 -68008.9968 -550.2183 0.0000 0.0000 21762.6993 -27633.7733 307.5397 -49396.4726 -27457.2619 309.2342 -237.7574 -216.3538 311851.5839 5.2307 5.4466 PRESSURE: 43733000 -69.9098 522.87 293.033 522.87 179.341 -199.476 293.033 -199.476 308.07 GPRESSURE: 43733000 -122.534 498.555 368.163 399.395 307.774 -83.604 104.264 -232.412 275.055 PRESSAVG: 43733000 30.6767 -42.2475 46.6345 -42.2475 -15.7027 17.4748 46.6345 17.4748 16.5124 GPRESSAVG: 43733000 29.7649 -42.1224 46.5577 -43.9845 -17.3186 14.2357 47.06 16.971 14.9654 TIMING: 43733000 CPU: 23045.3, 0.00886065/step Wall: 23045.3, 0.00886065/step, 15.4249 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43733000 1816.7527 10294.3750 6855.3037 85.7264 -67856.8135 -651.2934 0.0000 0.0000 21998.8264 -27457.1228 310.8765 -49455.9492 -27273.2422 309.5697 139.1671 153.4316 310493.4548 10.4954 9.1373 LDB: ============= START OF LOAD BALANCING ============== 23049.9 LDB: ============== END OF LOAD BALANCING =============== 23049.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23049.9 LDB: ============= START OF LOAD BALANCING ============== 23050.2 LDB: Largest compute 98 load 0.037076 is 12.3% of average load 0.300513 LDB: Average compute 0.011360 is 3.8% of average load 0.300513 LDB: TIME 23050.2 LOAD: AVG 0.300513 MAX 0.324156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23050.2 LOAD: AVG 0.300513 MAX 0.324156 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23050.2 LOAD: AVG 0.300513 MAX 0.317859 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23050.2 LDB: =============== DONE WITH MIGRATION ================ 23050.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43733500 -830.97 262.289 -94.0691 262.289 -70.9878 -84.6912 -94.0691 -84.6912 298.645 GPRESSURE: 43733500 -760.399 123.931 -105.921 308.535 4.3908 -212.107 -226.216 -110.211 232.131 PRESSAVG: 43733500 26.2591 -15.1368 -18.9568 -15.1368 -32.85 -19.3533 -18.9568 -19.3533 0.711008 GPRESSAVG: 43733500 24.1422 -14.4686 -18.4679 -14.3532 -31.7717 -18.9827 -18.6699 -19.0558 1.31085 TIMING: 43733500 CPU: 23049.7, 0.00888105/step Wall: 23049.7, 0.00888105/step, 15.4592 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43733500 1832.2735 10353.1608 6870.9413 70.9837 -67557.3246 -664.2688 0.0000 0.0000 21761.0544 -27333.1796 307.5164 -49094.2341 -27167.8882 309.1746 -201.1043 -174.6256 312400.0217 -1.9600 -2.1062 PRESSURE: 43734000 264.83 -57.6064 -16.6041 -57.6064 130.248 306.344 -16.6041 306.344 294.312 GPRESSURE: 43734000 305.94 33.3782 97.824 176.166 150.291 349.387 -49.1805 241.482 336.496 PRESSAVG: 43734000 16.0787 -4.16199 35.9009 -4.16199 -29.1853 3.07445 35.9009 3.07445 -5.25798 GPRESSAVG: 43734000 15.3934 -3.45365 37.1489 -4.74482 -30.7011 3.23304 35.3591 3.79046 -5.80154 TIMING: 43734000 CPU: 23054.2, 0.00890733/step Wall: 23054.2, 0.00890733/step, 15.5037 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43734000 1832.5103 10526.5384 6853.6706 88.5982 -67891.6027 -365.7171 0.0000 0.0000 21713.0508 -27242.9516 306.8381 -48956.0023 -27082.2813 309.9920 229.7968 264.2422 311058.8653 -6.1215 -7.0364 PRESSURE: 43734500 -70.0108 -215.583 -80.6336 -215.583 -466.224 -409.652 -80.6336 -409.652 -150.864 GPRESSURE: 43734500 -44.7066 -311.021 -10.4755 -170.841 -348.563 -381.248 -141.572 -439.555 -264.026 PRESSAVG: 43734500 -10.6175 17.7396 -3.62898 17.7396 -9.54782 -14.9877 -3.62898 -14.9877 -26.7382 GPRESSAVG: 43734500 -11.3111 15.3461 -2.20087 16.8828 -5.98253 -14.1193 -2.42706 -13.1198 -25.2796 TIMING: 43734500 CPU: 23058.6, 0.00885302/step Wall: 23058.6, 0.00885302/step, 15.4079 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43734500 1852.9055 10372.6975 6884.9709 82.1321 -67816.9355 -632.6595 0.0000 0.0000 22066.0424 -27190.8466 311.8264 -49256.8890 -27013.4843 309.7525 -229.0329 -219.0983 311449.0803 -15.6345 -14.1911 LDB: ============= START OF LOAD BALANCING ============== 23064.1 LDB: ============== END OF LOAD BALANCING =============== 23064.1 LDB: =============== DONE WITH MIGRATION ================ 23064.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23064.4 LDB: Largest compute 2616 load 0.039093 is 13.0% of average load 0.300824 LDB: Average compute 0.011343 is 3.8% of average load 0.300824 LDB: TIME 23064.4 LOAD: AVG 0.300824 MAX 0.320619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23064.4 LOAD: AVG 0.300824 MAX 0.320619 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23064.4 LOAD: AVG 0.300824 MAX 0.318748 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23064.5 LDB: =============== DONE WITH MIGRATION ================ 23064.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43735000 697.811 -339.525 -142.821 -339.525 472.4 25.1995 -142.821 25.1995 155.687 GPRESSURE: 43735000 719.327 -258.715 -162.621 -166.162 581.706 -84.2354 2.54735 251.509 31.9424 PRESSAVG: 43735000 -37.7255 -73.369 -89.0491 -73.369 26.9694 -35.7434 -89.0491 -35.7434 -26.451 GPRESSAVG: 43735000 -36.5208 -73.9765 -87.542 -72.2956 26.6423 -37.8553 -88.6857 -37.3659 -27.6634 TIMING: 43735000 CPU: 23063, 0.00889019/step Wall: 23063, 0.00889019/step, 15.4714 hours remaining, 3726.210938 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: 43735000 1892.4183 10377.8297 6899.9852 99.9208 -67813.9826 -616.2598 0.0000 0.0000 21987.5981 -27172.4903 310.7179 -49160.0883 -27004.2156 309.9073 441.9661 444.3251 311968.7424 -12.4023 -12.5140 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43735000 WRITING COORDINATES TO DCD FILE AT STEP 43735000 WRITING COORDINATES TO RESTART FILE AT STEP 43735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43735500 -396.015 231.892 -400.127 231.892 -271.663 256.15 -400.127 256.15 -349.372 GPRESSURE: 43735500 -386.608 181.291 -435.212 400.19 -241.016 379.614 -577.653 267.279 -261.06 PRESSAVG: 43735500 -22.4565 -3.19856 -19.5879 -3.19856 0.0331763 3.73768 -19.5879 3.73768 12.4304 GPRESSAVG: 43735500 -21.2214 -3.24641 -20.9811 -2.24125 -0.185318 3.69868 -21.6043 3.84615 13.1867 TIMING: 43735500 CPU: 23067.5, 0.00886582/step Wall: 23067.5, 0.00886582/step, 15.4278 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43735500 1933.5496 10298.9134 6868.7600 80.5251 -67851.1167 -629.5583 0.0000 0.0000 22115.3753 -27183.5516 312.5235 -49298.9269 -26998.0273 311.3737 -339.0166 -296.2281 311690.9830 -3.3310 -2.7400 PRESSURE: 43736000 -569.44 197.741 -255.796 197.741 403.778 -74.5018 -255.796 -74.5018 342.31 GPRESSURE: 43736000 -543.847 280.243 -325.108 116.604 535.316 -33.6898 -164.618 -218.641 317.252 PRESSAVG: 43736000 -55.0456 -21.7683 -37.4607 -21.7683 50.6353 -15.3546 -37.4607 -15.3546 -10.9477 GPRESSAVG: 43736000 -51.7551 -22.3325 -37.4097 -20.0706 49.2698 -15.9891 -39.4758 -15.5792 -11.7174 TIMING: 43736000 CPU: 23071.9, 0.00887682/step Wall: 23071.9, 0.00887682/step, 15.4457 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43736000 1871.5169 10379.0995 6821.8927 64.0075 -67754.4188 -461.4820 0.0000 0.0000 22182.8496 -26896.5346 313.4770 -49079.3842 -26722.7644 311.3425 58.8828 102.9071 310661.5913 -5.1193 -4.7342 PRESSURE: 43736500 146.443 -2.75989 138.368 -2.75989 -306.765 12.1291 138.368 12.1291 -138.117 GPRESSURE: 43736500 61.432 -19.7609 163.074 -64.0646 -320.28 35.4539 133.43 -81.7608 -24.2057 PRESSAVG: 43736500 16.3706 -16.0123 -2.80094 -16.0123 -63.0273 -6.84537 -2.80094 -6.84537 3.13653 GPRESSAVG: 43736500 15.5341 -14.0222 -1.11027 -17.4623 -63.654 -6.60316 -1.6738 -6.40387 2.77302 TIMING: 43736500 CPU: 23076.3, 0.00881539/step Wall: 23076.3, 0.00881539/step, 15.3376 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43736500 1863.4134 10424.0729 6891.0535 80.9571 -67566.6477 -778.9485 0.0000 0.0000 21922.8656 -27163.2338 309.8031 -49086.0993 -26988.7072 310.8933 -99.4799 -94.3512 311448.9773 -14.5067 -15.1156 LDB: ============= START OF LOAD BALANCING ============== 23078.3 LDB: ============== END OF LOAD BALANCING =============== 23078.3 LDB: =============== DONE WITH MIGRATION ================ 23078.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23078.6 LDB: Largest compute 2616 load 0.041684 is 13.8% of average load 0.301095 LDB: Average compute 0.011363 is 3.8% of average load 0.301095 LDB: TIME 23078.6 LOAD: AVG 0.301095 MAX 0.327912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23078.6 LOAD: AVG 0.301095 MAX 0.327912 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23078.6 LOAD: AVG 0.301095 MAX 0.318871 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23078.6 LDB: =============== DONE WITH MIGRATION ================ 23078.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43737000 21.2898 189.823 -265.988 189.823 401.011 -166.985 -265.988 -166.985 -827.092 GPRESSURE: 43737000 -10.9514 200.159 -111.216 178.728 381.529 -218.728 -241.887 -32.1369 -748.024 PRESSAVG: 43737000 86.5428 -33.6376 -23.8181 -33.6376 -57.4054 -26.5912 -23.8181 -26.5912 -34.9827 GPRESSAVG: 43737000 84.4056 -35.4017 -24.5576 -32.8077 -56.1066 -28.459 -24.3634 -25.8851 -35.2404 TIMING: 43737000 CPU: 23080.8, 0.00895309/step Wall: 23080.8, 0.00895309/step, 15.5759 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43737000 1873.7935 10402.0405 6914.6990 88.8596 -67796.0164 -794.1080 0.0000 0.0000 22032.7001 -27278.0315 311.3552 -49310.7317 -27106.8900 310.7550 -134.9304 -125.8157 309638.5489 -1.9484 -2.3138 PRESSURE: 43737500 335.041 -236.543 -99.7447 -236.543 -324.983 38.1157 -99.7447 38.1157 -714.361 GPRESSURE: 43737500 182.177 -101.763 -382.57 -210.938 -285.829 81.2152 -36.5902 -65.8659 -580.604 PRESSAVG: 43737500 39.0177 9.94408 -55.959 9.94408 -15.4693 23.5147 -55.959 23.5147 0.328164 GPRESSAVG: 43737500 40.4077 10.6054 -55.3203 8.84123 -14.8821 24.3134 -58.0295 21.1349 -0.647325 TIMING: 43737500 CPU: 23085.2, 0.00887722/step Wall: 23085.2, 0.00887722/step, 15.4427 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43737500 1896.6293 10415.1687 6904.1420 79.8771 -67669.0660 -779.7351 0.0000 0.0000 22002.2195 -27150.7645 310.9245 -49152.9840 -26980.3210 310.9265 -234.7673 -228.0854 310724.8591 7.9588 8.2927 PRESSURE: 43738000 -308.697 -17.6642 415.042 -17.6642 149.769 -113.368 415.042 -113.368 -119.51 GPRESSURE: 43738000 -288.926 -43.3885 473.623 54.1664 130.127 -128.697 359.904 -185.829 -69.884 PRESSAVG: 43738000 5.11188 -29.0519 18.3984 -29.0519 31.0285 -30.9298 18.3984 -30.9298 6.49431 GPRESSAVG: 43738000 4.26944 -32.1243 17.6884 -30.6563 31.7704 -30.7633 18.2363 -30.5823 5.54576 TIMING: 43738000 CPU: 23089.7, 0.00887419/step Wall: 23089.7, 0.00887419/step, 15.4362 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43738000 1920.4781 10358.8089 6902.0132 79.5925 -67853.2498 -558.1730 0.0000 0.0000 22020.3461 -27130.1841 311.1806 -49150.5302 -26967.4333 311.1497 -92.8128 -76.2276 310491.1807 14.2116 13.8619 LDB: ============= START OF LOAD BALANCING ============== 23092.5 LDB: ============== END OF LOAD BALANCING =============== 23092.5 LDB: =============== DONE WITH MIGRATION ================ 23092.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23092.9 LDB: Largest compute 280 load 0.040001 is 13.2% of average load 0.301910 LDB: Average compute 0.011363 is 3.8% of average load 0.301910 LDB: TIME 23092.9 LOAD: AVG 0.30191 MAX 0.321967 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23092.9 LOAD: AVG 0.30191 MAX 0.321967 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23092.9 LOAD: AVG 0.30191 MAX 0.319966 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23092.9 LDB: =============== DONE WITH MIGRATION ================ 23092.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43738500 307.568 -177.426 -64.1507 -177.426 244.398 -566.527 -64.1507 -566.527 287.451 GPRESSURE: 43738500 357.833 -193.824 -65.4392 -291.204 370.747 -445.679 191.28 -383.633 167.649 PRESSAVG: 43738500 -8.94903 14.2518 -19.2034 14.2518 19.8891 -19.2064 -19.2034 -19.2064 8.99767 GPRESSAVG: 43738500 -8.71363 15.045 -18.0485 12.7995 18.992 -19.5985 -19.4993 -18.5851 8.94413 TIMING: 43738500 CPU: 23094.2, 0.00895296/step Wall: 23094.2, 0.00895297/step, 15.5719 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43738500 1820.6276 10390.3829 6946.6783 87.9829 -68080.1682 -532.5587 0.0000 0.0000 22005.5635 -27361.4916 310.9717 -49367.0551 -27193.0164 309.8990 279.8055 298.7431 311054.8373 6.6459 6.4075 PRESSURE: 43739000 238.496 -137.248 266.938 -137.248 590.751 644.005 266.938 644.005 195.364 GPRESSURE: 43739000 257.292 80.905 335.13 -189.597 540.671 444.978 233.58 524.614 265.941 PRESSAVG: 43739000 5.26214 -40.8304 1.57778 -40.8304 -12.0879 -53.1412 1.57778 -53.1412 1.00727 GPRESSAVG: 43739000 4.84463 -37.6514 2.72704 -39.071 -12.551 -54.7923 2.71634 -52.5866 1.77541 TIMING: 43739000 CPU: 23098.6, 0.00890915/step Wall: 23098.6, 0.00890914/step, 15.4945 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43739000 1846.5503 10375.1090 6879.0651 97.9338 -67929.5412 -715.2188 0.0000 0.0000 21889.7325 -27556.3694 309.3349 -49446.1019 -27392.5595 309.8293 341.5373 354.6349 308478.1053 -1.9395 -1.9770 PRESSURE: 43739500 -303.752 -377.073 -362.205 -377.073 -140.614 -266.818 -362.205 -266.818 -81.7107 GPRESSURE: 43739500 -482.402 -367.529 -253.201 -243.621 -82.382 -333.178 -390.425 -182.627 126.37 PRESSAVG: 43739500 -59.7146 -41.9432 34.1629 -41.9432 69.9206 29.8089 34.1629 29.8089 4.86623 GPRESSAVG: 43739500 -59.4194 -41.6628 32.8669 -40.5176 67.9548 28.6776 33.5171 30.3873 6.92937 TIMING: 43739500 CPU: 23103.1, 0.00891526/step Wall: 23103.1, 0.00891526/step, 15.5039 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43739500 1844.1788 10380.7180 6844.8489 71.8846 -67912.5762 -720.3262 0.0000 0.0000 21813.0108 -27678.2613 308.2507 -49491.2721 -27511.6194 308.9434 -175.3587 -146.1378 309146.7771 5.0241 5.1549 LDB: ============= START OF LOAD BALANCING ============== 23106.8 LDB: ============== END OF LOAD BALANCING =============== 23106.8 LDB: =============== DONE WITH MIGRATION ================ 23106.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23107.2 LDB: Largest compute 280 load 0.038805 is 12.9% of average load 0.301360 LDB: Average compute 0.011369 is 3.8% of average load 0.301360 LDB: TIME 23107.2 LOAD: AVG 0.30136 MAX 0.324523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23107.2 LOAD: AVG 0.30136 MAX 0.324523 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23107.2 LOAD: AVG 0.30136 MAX 0.319034 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23107.2 LDB: =============== DONE WITH MIGRATION ================ 23107.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43740000 WRITING COORDINATES TO RESTART FILE AT STEP 43740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43740000 -70.7131 -458.996 -262.316 -458.996 -546.2 130.841 -262.316 130.841 382.108 GPRESSURE: 43740000 -265.888 -492.945 -171.551 -416.997 -421.794 -16.5154 -196.426 89.5217 352.572 PRESSAVG: 43740000 -12.2952 -19.6465 2.84463 -19.6465 -7.43483 28.4124 2.84463 28.4124 -7.72305 GPRESSAVG: 43740000 -12.781 -19.2422 3.93715 -21.9346 -5.76381 27.2434 3.95483 30.3296 -7.5892 TIMING: 43740000 CPU: 23107.6, 0.00899648/step Wall: 23107.6, 0.00899648/step, 15.6439 hours remaining, 3726.210938 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: 43740000 1856.6953 10225.8318 6879.9654 84.0890 -67644.6625 -629.9894 0.0000 0.0000 21722.2848 -27505.7857 306.9686 -49228.0705 -27340.9692 308.7683 -78.2683 -111.7033 311155.0146 -9.1510 -8.7113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43740000 PRESSURE: 43740500 -495.67 -31.3245 -98.0342 -31.3245 505.05 198.408 -98.0342 198.408 -299.79 GPRESSURE: 43740500 -354.41 66.7898 5.42179 42.6635 506.975 227.012 -317.227 236.35 -381.584 PRESSAVG: 43740500 -49.184 -7.6778 -0.714397 -7.6778 1.52732 -17.1425 -0.714397 -17.1425 18.469 GPRESSAVG: 43740500 -47.9037 -9.54742 0.966232 -5.78584 0.788387 -15.8144 1.15127 -16.9251 18.5054 TIMING: 43740500 CPU: 23112, 0.00894045/step Wall: 23112, 0.00894045/step, 15.5452 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43740500 1858.1450 10296.3868 6852.8111 90.0276 -67829.1916 -649.6156 0.0000 0.0000 22285.2042 -27096.2324 314.9235 -49381.4366 -26917.2593 310.3194 -96.8032 -76.3396 311221.6483 -9.7292 -9.5366 PRESSURE: 43741000 -88.5953 -153.866 -237.052 -153.866 -178.091 -221.831 -237.052 -221.831 -448.197 GPRESSURE: 43741000 -88.9024 -137.348 -259.556 -201.015 -268.064 -88.1674 -96.1145 -91.2971 -286.561 PRESSAVG: 43741000 42.0211 7.45079 -19.5424 7.45079 -12.3289 46.643 -19.5424 46.643 -15.855 GPRESSAVG: 43741000 40.6573 6.79167 -19.2388 8.14341 -12.2946 44.5663 -22.049 46.4869 -15.0501 TIMING: 43741000 CPU: 23116.5, 0.00899641/step Wall: 23116.5, 0.00899641/step, 15.6413 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43741000 1858.7795 10372.0248 6955.7918 89.5972 -67891.4167 -672.0983 0.0000 0.0000 22154.5516 -27132.7701 313.0772 -49287.3217 -26971.4989 311.3947 -238.2944 -214.5090 310626.9699 4.6124 4.4375 LDB: ============= START OF LOAD BALANCING ============== 23121.2 LDB: ============== END OF LOAD BALANCING =============== 23121.2 LDB: =============== DONE WITH MIGRATION ================ 23121.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23121.5 LDB: Largest compute 2616 load 0.038455 is 12.7% of average load 0.301949 LDB: Average compute 0.011378 is 3.8% of average load 0.301949 LDB: TIME 23121.5 LOAD: AVG 0.301949 MAX 0.329955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23121.5 LOAD: AVG 0.301949 MAX 0.329955 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23121.5 LOAD: AVG 0.301949 MAX 0.320045 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23121.5 LDB: =============== DONE WITH MIGRATION ================ 23121.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43741500 214.935 236.991 -173.118 236.991 212.942 103.61 -173.118 103.61 -613.017 GPRESSURE: 43741500 128.08 228.167 -232.838 302.237 317.578 200.544 -146.898 -56.8993 -566.516 PRESSAVG: 43741500 9.36686 -6.62784 32.1207 -6.62784 -36.8977 -29.1539 32.1207 -29.1539 -20.467 GPRESSAVG: 43741500 8.74065 -7.62183 29.5822 -4.7885 -38.5762 -29.9102 32.6635 -29.4727 -21.8277 TIMING: 43741500 CPU: 23121, 0.00898674/step Wall: 23121, 0.00898674/step, 15.6232 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43741500 1906.9568 10409.4107 6908.1194 77.7599 -67756.3805 -553.6490 0.0000 0.0000 22087.8142 -26919.9686 312.1341 -49007.7828 -26749.3733 310.8606 -61.7133 -40.2858 310574.1520 -15.9993 -17.2211 PRESSURE: 43742000 -320.886 63.5816 -313.058 63.5816 -183.024 -345.179 -313.058 -345.179 47.1236 GPRESSURE: 43742000 -285.947 7.34522 -215.604 -172.262 -89.0479 -437.679 -230.7 -305.362 2.43891 PRESSAVG: 43742000 11.5175 6.51676 23.6999 6.51676 -42.5745 -20.1872 23.6999 -20.1872 8.08923 GPRESSAVG: 43742000 11.8479 7.72176 26.5425 5.89831 -40.6012 -19.0976 23.3841 -18.0678 7.541 TIMING: 43742000 CPU: 23125.5, 0.00893/step Wall: 23125.5, 0.00893/step, 15.5233 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43742000 1880.1559 10334.7348 6888.8463 88.2994 -67422.8241 -663.9577 0.0000 0.0000 21955.4896 -26939.2558 310.2641 -48894.7455 -26773.3105 311.3610 -152.2620 -124.1854 310870.7725 -7.6559 -7.0708 PRESSURE: 43742500 379.514 199.826 203.427 199.826 160.536 -214.708 203.427 -214.708 -660.601 GPRESSURE: 43742500 267.431 1.90412 297.115 51.8234 172.979 -373.06 269.361 -86.8706 -587.284 PRESSAVG: 43742500 45.6253 20.8484 0.291823 20.8484 -26.4582 24.529 0.291823 24.529 -7.79743 GPRESSAVG: 43742500 45.2423 21.6336 1.70478 23.0686 -25.3012 22.7156 -0.353495 24.9135 -8.65392 TIMING: 43742500 CPU: 23130, 0.00897205/step Wall: 23130, 0.00897205/step, 15.5952 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43742500 1868.8844 10396.7198 6857.2802 85.7108 -67619.4863 -785.3969 0.0000 0.0000 22119.9260 -27076.3619 312.5878 -49196.2879 -26907.6405 311.9981 -40.1836 -48.9577 310719.3474 3.7899 3.7624 LDB: ============= START OF LOAD BALANCING ============== 23135.5 LDB: ============== END OF LOAD BALANCING =============== 23135.5 LDB: =============== DONE WITH MIGRATION ================ 23135.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23135.8 LDB: Largest compute 2581 load 0.036853 is 12.3% of average load 0.299974 LDB: Average compute 0.011332 is 3.8% of average load 0.299974 LDB: TIME 23135.8 LOAD: AVG 0.299974 MAX 0.32075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23135.8 LOAD: AVG 0.299974 MAX 0.32075 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23135.8 LOAD: AVG 0.299974 MAX 0.317713 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23135.8 LDB: =============== DONE WITH MIGRATION ================ 23135.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43743000 -277.918 -78.1554 14.4892 -78.1554 -194.312 -463.349 14.4892 -463.349 -381.063 GPRESSURE: 43743000 -258.676 81.5305 129.861 -120.054 -93.1836 -263.998 43.7698 -448.183 -459.5 PRESSAVG: 43743000 13.8054 -28.7028 -5.38115 -28.7028 -35.1092 -37.6032 -5.38115 -37.6032 12.158 GPRESSAVG: 43743000 16.3407 -29.1878 -5.87719 -31.4854 -35.4755 -36.306 -4.73277 -37.5309 12.0914 TIMING: 43743000 CPU: 23134.4, 0.00893492/step Wall: 23134.4, 0.00893492/step, 15.5294 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43743000 1861.0000 10350.3246 6934.1739 93.4609 -67574.4296 -689.9051 0.0000 0.0000 21875.4042 -27149.9712 309.1324 -49025.3753 -26979.3040 311.0653 -284.4307 -270.4529 312178.7616 -3.0486 -2.3478 PRESSURE: 43743500 -458.779 68.2394 339.344 68.2394 137.324 -106.29 339.344 -106.29 129.163 GPRESSURE: 43743500 -493.173 -119.4 265.029 174.02 335.145 -48.0995 347.872 -133.289 0.860202 PRESSAVG: 43743500 -59.3311 11.3412 -14.4732 11.3412 -12.1874 -13.3249 -14.4732 -13.3249 21.8985 GPRESSAVG: 43743500 -61.1673 9.91622 -13.3017 12.6662 -12.1116 -14.649 -15.2925 -13.7364 22.9995 TIMING: 43743500 CPU: 23138.9, 0.0089525/step Wall: 23138.9, 0.0089525/step, 15.5587 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43743500 1809.0277 10319.7074 6913.1707 85.3051 -67493.6858 -867.8042 0.0000 0.0000 21890.5755 -27343.7037 309.3468 -49234.2792 -27169.4418 309.9540 -64.0974 -52.3892 311637.8678 -16.5400 -16.7598 PRESSURE: 43744000 -152.767 -164.551 145.236 -164.551 207.306 -53.8726 145.236 -53.8726 27.6773 GPRESSURE: 43744000 -101.315 -90.3914 19.123 -272.779 191.167 109.846 177.978 -350.453 -11.1757 PRESSAVG: 43744000 -8.42331 -13.3559 -9.42384 -13.3559 24.77 -15.3176 -9.42384 -15.3176 -27.7243 GPRESSAVG: 43744000 -6.1068 -12.0974 -11.1658 -14.7766 26.03 -15.2544 -8.84555 -16.8851 -25.5411 TIMING: 43744000 CPU: 23143.4, 0.00899031/step Wall: 23143.4, 0.00899031/step, 15.6232 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43744000 1892.6582 10376.3672 6882.1123 87.7483 -67612.0142 -717.3784 0.0000 0.0000 22082.6630 -27007.8436 312.0613 -49090.5066 -26834.2533 310.7038 27.4054 26.2256 311114.2993 -3.7925 -1.8726 PRESSURE: 43744500 -349.108 82.061 261.685 82.061 -598.835 -37.0569 261.685 -37.0569 215.089 GPRESSURE: 43744500 -349.795 -1.60799 137.278 -61.1765 -634.228 60.064 393.462 -7.86349 318.092 PRESSAVG: 43744500 49.0535 46.096 27.209 46.096 -31.7387 35.8746 27.209 35.8746 -39.5333 GPRESSAVG: 43744500 47.7397 46.2582 28.1151 44.0455 -30.073 35.0735 26.447 36.4839 -38.6909 TIMING: 43744500 CPU: 23147.9, 0.00900865/step Wall: 23147.9, 0.00900864/step, 15.6538 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43744500 1882.5510 10292.5099 6815.9320 72.7523 -67490.8969 -799.1500 0.0000 0.0000 21902.8292 -27323.4725 309.5199 -49226.3017 -27155.8838 310.0339 -244.2848 -221.9771 310536.8357 -7.4062 -7.0080 LDB: ============= START OF LOAD BALANCING ============== 23149.9 LDB: ============== END OF LOAD BALANCING =============== 23149.9 LDB: =============== DONE WITH MIGRATION ================ 23149.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23150.2 LDB: Largest compute 137 load 0.039265 is 13.0% of average load 0.301271 LDB: Average compute 0.011384 is 3.8% of average load 0.301271 LDB: TIME 23150.2 LOAD: AVG 0.301271 MAX 0.329433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23150.2 LOAD: AVG 0.301271 MAX 0.329433 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23150.2 LOAD: AVG 0.301271 MAX 0.319119 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23150.2 LDB: =============== DONE WITH MIGRATION ================ 23150.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43745000 WRITING COORDINATES TO RESTART FILE AT STEP 43745000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43745000 -338.136 40.5678 -114.171 40.5678 -150.774 -489.236 -114.171 -489.236 131.399 GPRESSURE: 43745000 -413.771 19.3871 -164.521 112.648 -43.3729 -392.795 22.5465 -526.211 150.322 PRESSAVG: 43745000 -28.9432 17.1245 17.592 17.1245 60.6713 -110.447 17.592 -110.447 26.8661 GPRESSAVG: 43745000 -29.3408 15.81 16.9871 18.7218 61.36 -109.407 18.0382 -110.834 25.999 TIMING: 43745000 CPU: 23152.4, 0.00901684/step Wall: 23152.4, 0.00901685/step, 15.6668 hours remaining, 3726.210938 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: 43745000 1822.5960 10455.8502 6863.2865 80.1478 -67403.5712 -798.2552 0.0000 0.0000 21973.7958 -27006.1501 310.5228 -48979.9459 -26830.4395 310.6937 -119.1703 -102.2743 312633.3274 19.5314 19.3394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43745000 WRITING VELOCITIES TO RESTART FILE AT STEP 43745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43745500 -431.534 -103.197 312.061 -103.197 -503.416 17.3685 312.061 17.3685 311.653 GPRESSURE: 43745500 -574.384 -135.612 274.077 92.7376 -270.294 -10.6578 257.682 59.1659 201.12 PRESSAVG: 43745500 -102.574 -23.8493 -29.5734 -23.8493 33.8185 -22.6926 -29.5734 -22.6926 -3.06206 GPRESSAVG: 43745500 -104.832 -24.7946 -30.0369 -23.6341 33.1655 -23.6589 -30.3317 -21.3951 -0.854851 TIMING: 43745500 CPU: 23156.9, 0.00902281/step Wall: 23156.9, 0.00902281/step, 15.6759 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43745500 1857.6608 10390.0617 6898.0964 87.0683 -67598.7768 -678.4940 0.0000 0.0000 21933.0384 -27111.3451 309.9468 -49044.3835 -26946.2177 310.1695 -207.7658 -214.5193 311998.9437 -23.9391 -24.1739 PRESSURE: 43746000 -30.6546 -240.072 379.588 -240.072 389.893 -212.848 379.588 -212.848 288.536 GPRESSURE: 43746000 -77.3854 -190.77 255.065 -145.619 386.079 -175.594 226.08 -315.275 300.392 PRESSAVG: 43746000 -61.0232 13.6386 7.02997 13.6386 105.294 -36.9651 7.02997 -36.9651 0.406704 GPRESSAVG: 43746000 -63.5873 14.9374 8.0206 12.959 104.096 -36.2388 7.98968 -37.6061 -1.13602 TIMING: 43746000 CPU: 23161.5, 0.00905743/step Wall: 23161.5, 0.00905743/step, 15.7348 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43746000 1843.1641 10471.6151 6925.3446 83.9970 -67855.9679 -615.6935 0.0000 0.0000 21822.7568 -27324.7838 308.3884 -49147.5406 -27157.2260 309.9343 215.9247 203.0287 311523.0696 14.8926 13.1242 LDB: ============= START OF LOAD BALANCING ============== 23164.3 LDB: ============== END OF LOAD BALANCING =============== 23164.3 LDB: =============== DONE WITH MIGRATION ================ 23164.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23164.7 LDB: Largest compute 2616 load 0.041800 is 13.9% of average load 0.300859 LDB: Average compute 0.011341 is 3.8% of average load 0.300859 LDB: TIME 23164.7 LOAD: AVG 0.300859 MAX 0.327183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23164.7 LOAD: AVG 0.300859 MAX 0.327183 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23164.7 LOAD: AVG 0.300859 MAX 0.318754 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23164.7 LDB: =============== DONE WITH MIGRATION ================ 23164.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43746500 89.5099 -168.74 41.3485 -168.74 -7.61709 -55.1045 41.3485 -55.1045 381.949 GPRESSURE: 43746500 11.9078 -219.838 76.6422 -179.955 144.035 -66.3827 -199.039 99.3307 333.609 PRESSAVG: 43746500 -66.1144 47.7028 13.147 47.7028 87.2711 -26.0316 13.147 -26.0316 29.7346 GPRESSAVG: 43746500 -63.8532 46.5545 13.9003 46.7622 86.2474 -25.4138 11.6858 -26.8501 28.6997 TIMING: 43746500 CPU: 23165.9, 0.00896605/step Wall: 23165.9, 0.00896604/step, 15.5748 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43746500 1898.1147 10329.6824 6854.2380 75.2771 -68030.2221 -451.3040 0.0000 0.0000 22023.1870 -27301.0268 311.2208 -49324.2138 -27131.0698 309.9580 154.6139 163.1840 310396.1522 16.9638 17.0313 PRESSURE: 43747000 176.077 -240.442 -87.1374 -240.442 377.903 24.1636 -87.1374 24.1636 388.909 GPRESSURE: 43747000 231.851 -199.912 -84.184 -391.226 380.333 -36.9838 -331.999 -47.199 393.669 PRESSAVG: 43747000 -17.2762 5.17953 43.8258 5.17953 8.00425 -29.3424 43.8258 -29.3424 -1.70108 GPRESSAVG: 43747000 -17.565 5.24911 44.6207 4.29625 8.55789 -28.3009 44.2936 -29.7337 -1.77663 TIMING: 43747000 CPU: 23170.4, 0.00890477/step Wall: 23170.4, 0.00890478/step, 15.4671 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43747000 1878.1671 10376.4221 6906.4397 79.3804 -68245.4543 -363.7201 0.0000 0.0000 21969.7070 -27399.0580 310.4650 -49368.7651 -27228.2145 309.5604 314.2963 335.2845 310397.2411 -3.6577 -3.5946 PRESSURE: 43747500 -182.205 107.023 -323.929 107.023 -66.6037 -74.9892 -323.929 -74.9892 -379.044 GPRESSURE: 43747500 96.3568 150.788 -331.463 331.89 -263.803 -254.071 -269.451 -75.2097 -411.903 PRESSAVG: 43747500 28.0842 -7.15176 31.4118 -7.15176 -1.78081 -21.4989 31.4118 -21.4989 21.653 GPRESSAVG: 43747500 26.6728 -8.1892 30.305 -8.60385 -1.10583 -23.4832 32.6377 -22.9621 20.9034 TIMING: 43747500 CPU: 23174.9, 0.00891765/step Wall: 23174.9, 0.00891765/step, 15.4882 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43747500 1929.5083 10306.7854 6865.1066 82.9270 -67677.9356 -893.0871 0.0000 0.0000 21770.7197 -27615.9756 307.6530 -49386.6954 -27448.1432 309.3802 -209.2845 -193.1166 310459.1067 15.9854 15.4901 LDB: ============= START OF LOAD BALANCING ============== 23178.6 LDB: ============== END OF LOAD BALANCING =============== 23178.6 LDB: =============== DONE WITH MIGRATION ================ 23178.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23178.9 LDB: Largest compute 90 load 0.038934 is 13.0% of average load 0.300635 LDB: Average compute 0.011362 is 3.8% of average load 0.300635 LDB: TIME 23178.9 LOAD: AVG 0.300635 MAX 0.318535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23179 LOAD: AVG 0.300635 MAX 0.318535 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23179 LOAD: AVG 0.300635 MAX 0.318535 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23179 LDB: =============== DONE WITH MIGRATION ================ 23179 Info: useSync: 1 useProxySync: 0 PRESSURE: 43748000 135.189 294.902 79.7765 294.902 289.622 150.125 79.7765 150.125 591.322 GPRESSURE: 43748000 186.964 197.419 -17.0971 123.581 374.536 150.715 28.5596 46.935 524.766 PRESSAVG: 43748000 67.0788 -3.57685 18.3365 -3.57685 -74.9679 -58.7029 18.3365 -58.7029 31.2795 GPRESSAVG: 43748000 66.7866 -4.59828 17.2753 -1.52394 -73.6078 -58.0085 20.2849 -57.7479 31.1167 TIMING: 43748000 CPU: 23179.3, 0.00893743/step Wall: 23179.3, 0.00893743/step, 15.5213 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43748000 1831.4423 10307.3641 6805.4921 88.2354 -67764.8319 -710.7346 0.0000 0.0000 22031.3769 -27411.6558 311.3365 -49443.0326 -27242.8499 309.9902 338.7109 362.0887 310000.5103 7.7968 8.0985 PRESSURE: 43748500 700.499 175.089 268.772 175.089 186.093 78.8705 268.772 78.8705 391.546 GPRESSURE: 43748500 668.488 160.304 287.204 230.789 268.179 33.3354 82.2635 103.828 422.239 PRESSAVG: 43748500 48.6247 52.0776 -54.2894 52.0776 -54.4486 12.076 -54.2894 12.076 7.13268 GPRESSAVG: 43748500 49.4318 53.8828 -54.371 50.8611 -54.8993 10.8599 -55.6084 13.3595 6.88447 TIMING: 43748500 CPU: 23183.8, 0.00891173/step Wall: 23183.8, 0.00891173/step, 15.4755 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43748500 1949.7229 10409.5088 6857.7680 86.4759 -67930.4127 -528.4816 0.0000 0.0000 21766.7672 -27388.6515 307.5972 -49155.4187 -27217.3807 309.8516 426.0463 452.9687 309697.2115 0.4363 0.4723 PRESSURE: 43749000 350.897 -354.186 58.3415 -354.186 -228.61 250.97 58.3415 250.97 358.973 GPRESSURE: 43749000 493.954 -452.333 -116.304 -228.675 -235.714 371.658 161.226 242.115 335.98 PRESSAVG: 43749000 21.1634 -8.62467 -61.796 -8.62467 43.4967 34.5661 -61.796 34.5661 42.6379 GPRESSAVG: 43749000 22.0919 -9.42633 -61.1133 -6.37956 42.3296 35.3539 -64.8404 34.1245 41.8969 TIMING: 43749000 CPU: 23188.3, 0.00899112/step Wall: 23188.3, 0.00899112/step, 15.6121 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43749000 1858.7686 10318.2412 6873.5349 87.5169 -67657.8495 -736.0617 0.0000 0.0000 21897.8853 -27357.9642 309.4501 -49255.8495 -27187.0423 311.1760 160.4198 198.0735 309240.9694 35.7660 35.4395 LDB: ============= START OF LOAD BALANCING ============== 23192.9 LDB: ============== END OF LOAD BALANCING =============== 23192.9 LDB: =============== DONE WITH MIGRATION ================ 23192.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23193.3 LDB: Largest compute 2616 load 0.039857 is 13.2% of average load 0.301100 LDB: Average compute 0.011336 is 3.8% of average load 0.301100 LDB: TIME 23193.3 LOAD: AVG 0.3011 MAX 0.329978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23193.3 LOAD: AVG 0.3011 MAX 0.329978 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23193.3 LOAD: AVG 0.3011 MAX 0.319031 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23193.3 LDB: =============== DONE WITH MIGRATION ================ 23193.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43749500 320.976 34.2381 613.876 34.2381 233.47 259.071 613.876 259.071 270.631 GPRESSURE: 43749500 313.902 129.089 448.8 101.928 389.925 244.764 427.526 175.673 175.202 PRESSAVG: 43749500 6.91878 5.59782 25.8622 5.59782 -39.583 54.316 25.8622 54.316 -10.0216 GPRESSAVG: 43749500 6.3305 6.08589 24.9647 4.40404 -40.3056 52.2077 27.2258 55.5047 -10.3735 TIMING: 43749500 CPU: 23192.8, 0.00899525/step Wall: 23192.8, 0.00899525/step, 15.618 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43749500 1832.2518 10311.2074 6890.6208 85.2023 -67768.0702 -620.8584 0.0000 0.0000 22016.4806 -27253.1656 311.1260 -49269.6462 -27069.2442 310.0248 275.0257 293.0097 310961.6163 -14.2286 -14.7829 WRITING COORDINATES TO DCD FILE AT STEP 43750000 WRITING COORDINATES TO RESTART FILE AT STEP 43750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43750000 -154.867 70.4092 6.16422 70.4092 -82.938 -37.1275 6.16422 -37.1275 574.528 GPRESSURE: 43750000 -8.41697 192.747 -10.226 -92.7043 -163.872 -43.9233 113.599 -154.745 522.929 PRESSAVG: 43750000 19.0877 17.3172 20.6923 17.3172 -15.9852 12.9151 20.6923 12.9151 25.1549 GPRESSAVG: 43750000 19.1608 16.6855 20.8794 18.5124 -17.028 14.5455 20.5832 10.2077 24.3058 TIMING: 43750000 CPU: 23197.3, 0.00900762/step Wall: 23197.3, 0.00900762/step, 15.6382 hours remaining, 3726.210938 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: 43750000 1853.7204 10459.2895 6846.5975 86.7613 -67540.3554 -776.6249 0.0000 0.0000 21829.6616 -27240.9501 308.4860 -49070.6117 -27081.0295 309.8459 112.2411 116.8800 310295.3868 9.4191 8.8128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43750000 PRESSURE: 43750500 94.1236 -1.68513 -402.752 -1.68513 -214.813 -279.292 -402.752 -279.292 105.689 GPRESSURE: 43750500 173.104 10.3217 -317.827 -82.5435 -216.041 -410.426 -283.035 -214.944 44.8255 PRESSAVG: 43750500 28.4236 30.9291 51.7248 30.9291 -70.2339 -42.7563 51.7248 -42.7563 1.75223 GPRESSAVG: 43750500 26.4694 31.0182 52.3358 31.5469 -68.64 -44.3145 53.1795 -42.741 2.10764 TIMING: 43750500 CPU: 23201.8, 0.00898566/step Wall: 23201.8, 0.00898566/step, 15.5989 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43750500 1868.5028 10519.9711 6934.1753 88.5226 -67606.4876 -797.5208 0.0000 0.0000 21889.9695 -27102.8670 309.3382 -48992.8365 -26929.1900 310.2660 -5.0001 0.6295 311189.2575 -13.3527 -13.3543 LDB: ============= START OF LOAD BALANCING ============== 23207.3 LDB: ============== END OF LOAD BALANCING =============== 23207.3 LDB: =============== DONE WITH MIGRATION ================ 23207.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23207.7 LDB: Largest compute 2616 load 0.040734 is 13.5% of average load 0.301702 LDB: Average compute 0.011316 is 3.8% of average load 0.301702 LDB: TIME 23207.7 LOAD: AVG 0.301702 MAX 0.331744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23207.7 LOAD: AVG 0.301702 MAX 0.331744 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23207.7 LOAD: AVG 0.301702 MAX 0.319018 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23207.7 LDB: =============== DONE WITH MIGRATION ================ 23207.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43751000 582.841 -8.69852 440.202 -8.69852 377.037 -131.311 440.202 -131.311 190.8 GPRESSURE: 43751000 542.875 128.883 477.88 126.702 521.795 -18.388 377.313 -32.6795 155.676 PRESSAVG: 43751000 58.3845 3.47626 -22.8455 3.47626 -71.6164 -5.22608 -22.8455 -5.22608 -6.90664 GPRESSAVG: 43751000 59.5055 3.07397 -22.1169 2.91783 -71.2801 -5.35165 -23.6914 -3.79624 -6.39397 TIMING: 43751000 CPU: 23206.3, 0.00900998/step Wall: 23206.3, 0.00900999/step, 15.6398 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43751000 1839.5545 10560.0274 6875.4467 79.5555 -68015.2606 -411.1276 0.0000 0.0000 21763.5594 -27308.2445 307.5518 -49071.8039 -27153.0875 309.9911 383.5591 406.7821 311918.9769 -6.7129 -6.0562 PRESSURE: 43751500 -403.562 36.3957 171.251 36.3957 -1016.58 -40.5372 171.251 -40.5372 -500.881 GPRESSURE: 43751500 -389.147 111.32 64.8743 145.257 -931.69 -56.4918 170.499 -29.1046 -578.71 PRESSAVG: 43751500 38.6614 -6.54367 58.2034 -6.54367 -37.0603 -15.0001 58.2034 -15.0001 8.59694 GPRESSAVG: 43751500 38.4931 -6.08376 59.443 -7.22525 -37.9749 -13.3979 59.569 -13.2659 8.91976 TIMING: 43751500 CPU: 23210.7, 0.00886903/step Wall: 23210.7, 0.00886903/step, 15.3939 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43751500 1922.5899 10401.2441 6885.4853 78.3429 -67757.4946 -660.2821 0.0000 0.0000 22093.3262 -27036.7882 312.2119 -49130.1144 -26860.5638 310.3428 -640.3402 -633.1826 312088.8242 3.3993 3.1460 PRESSURE: 43752000 304.418 253.488 -46.0289 253.488 219.606 -116.826 -46.0289 -116.826 960.806 GPRESSURE: 43752000 246.407 338.468 -138.82 241.26 327.283 4.58806 -55.8267 -159.229 916.695 PRESSAVG: 43752000 11.9292 -8.38719 27.4818 -8.38719 -68.8327 -11.6886 27.4818 -11.6886 53.6866 GPRESSAVG: 43752000 10.0736 -9.12191 27.3413 -7.95201 -69.1818 -11.894 27.3446 -14.2527 54.9101 TIMING: 43752000 CPU: 23215.1, 0.00886566/step Wall: 23215.1, 0.00886566/step, 15.3868 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43752000 1907.5258 10371.0331 6881.5171 82.0045 -67749.1957 -611.2137 0.0000 0.0000 21976.2416 -27142.0873 310.5574 -49118.3288 -26970.1480 311.0243 494.9434 496.7951 311517.2555 -1.0723 -1.3994 PRESSURE: 43752500 -57.1904 69.8395 -128.106 69.8395 -705.517 -6.08352 -128.106 -6.08352 207.175 GPRESSURE: 43752500 -38.2675 315.039 -256.721 99.306 -609.444 -16.2021 -133.648 46.1004 160.586 PRESSAVG: 43752500 27.0902 -7.0338 -10.5887 -7.0338 -30.105 23.1578 -10.5887 23.1578 -4.02682 GPRESSAVG: 43752500 28.429 -8.28696 -10.8763 -8.06692 -32.0536 23.88 -9.5564 23.792 -3.75517 TIMING: 43752500 CPU: 23219.6, 0.00887049/step Wall: 23219.6, 0.00887049/step, 15.394 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43752500 1849.3442 10331.5118 6899.8451 87.6210 -67765.1946 -716.0066 0.0000 0.0000 21982.3082 -27330.5712 310.6431 -49312.8793 -27159.9279 310.4796 -185.1775 -162.3753 311316.0974 -2.3472 -2.4599 LDB: ============= START OF LOAD BALANCING ============== 23221.5 LDB: ============== END OF LOAD BALANCING =============== 23221.5 LDB: =============== DONE WITH MIGRATION ================ 23221.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23221.9 LDB: Largest compute 2616 load 0.037238 is 12.4% of average load 0.301033 LDB: Average compute 0.011355 is 3.8% of average load 0.301033 LDB: TIME 23221.9 LOAD: AVG 0.301033 MAX 0.330496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23221.9 LOAD: AVG 0.301033 MAX 0.330496 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23221.9 LOAD: AVG 0.301033 MAX 0.318799 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23221.9 LDB: =============== DONE WITH MIGRATION ================ 23221.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43753000 -156.526 -27.9828 -705.104 -27.9828 -266.072 -188.215 -705.104 -188.215 -112.647 GPRESSURE: 43753000 -77.872 38.9211 -795.551 88.1129 -237.929 -260.261 -765.137 -326.45 -172.737 PRESSAVG: 43753000 40.1518 -6.38169 -67.5539 -6.38169 14.9145 80.6049 -67.5539 80.6049 42.3452 GPRESSAVG: 43753000 41.2938 -6.89519 -65.8374 -1.51648 15.6835 77.968 -67.4211 82.3121 40.9635 TIMING: 43753000 CPU: 23224, 0.00893143/step Wall: 23224, 0.00893143/step, 15.4985 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43753000 1876.0551 10312.6403 6900.0679 84.4488 -67617.9824 -702.7583 0.0000 0.0000 21891.3603 -27256.1683 309.3579 -49147.5286 -27086.6970 309.6534 -178.4152 -162.8460 311539.9984 32.4705 32.6469 PRESSURE: 43753500 -196.109 -201.687 -37.0667 -201.687 -430.838 349.114 -37.0667 349.114 272.347 GPRESSURE: 43753500 -272.616 -178.338 -16.6786 -233.506 -407.979 294.47 -9.78581 88.7715 459.378 PRESSAVG: 43753500 -21.316 -64.1665 -24.5349 -64.1665 -46.2272 3.73472 -24.5349 3.73472 -18.4642 GPRESSAVG: 43753500 -19.739 -64.8086 -25.783 -62.9324 -47.3245 5.09048 -24.963 2.34794 -19.0131 TIMING: 43753500 CPU: 23228.5, 0.00882067/step Wall: 23228.5, 0.00882067/step, 15.3051 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43753500 1899.6061 10400.2371 6816.1837 85.1035 -67981.0510 -596.3615 0.0000 0.0000 21941.0845 -27435.1976 310.0605 -49376.2821 -27267.4962 309.8184 -118.2001 -73.7389 310502.7317 -28.6692 -28.6922 PRESSURE: 43754000 -596.862 -352.483 -139.851 -352.483 -61.6767 40.7438 -139.851 40.7438 -400.672 GPRESSURE: 43754000 -497.176 -63.8996 -291.849 -520.487 -9.8306 129.954 -0.844419 -59.4667 -483.666 PRESSAVG: 43754000 21.4858 -32.9336 -10.3229 -32.9336 -28.186 31.9421 -10.3229 31.9421 -12.6369 GPRESSAVG: 43754000 22.4005 -33.2737 -8.49793 -31.6999 -29.4601 30.9805 -11.4952 34.3868 -13.5845 TIMING: 43754000 CPU: 23232.9, 0.00882702/step Wall: 23232.9, 0.00882702/step, 15.3149 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43754000 1839.6147 10473.6223 6883.6619 81.1448 -67550.7426 -937.0084 0.0000 0.0000 21696.0256 -27513.6816 306.5975 -49209.7073 -27341.5081 308.6487 -353.0702 -330.2242 311347.6645 -6.4457 -6.8814 LDB: ============= START OF LOAD BALANCING ============== 23235.7 LDB: ============== END OF LOAD BALANCING =============== 23235.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23235.7 LDB: ============= START OF LOAD BALANCING ============== 23236.1 LDB: Largest compute 1618 load 0.037560 is 12.5% of average load 0.301435 LDB: Average compute 0.011360 is 3.8% of average load 0.301435 LDB: TIME 23236.1 LOAD: AVG 0.301435 MAX 0.323482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23236.1 LOAD: AVG 0.301435 MAX 0.323482 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23236.1 LOAD: AVG 0.301435 MAX 0.318384 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23236.1 LDB: =============== DONE WITH MIGRATION ================ 23236.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43754500 63.3819 -508.162 174.926 -508.162 212.884 44.0471 174.926 44.0471 -482.837 GPRESSURE: 43754500 -40.6134 -489.277 220.917 -301.387 308.453 123.564 22.1015 -273.848 -441.292 PRESSAVG: 43754500 -83.4287 42.9664 -20.1814 42.9664 30.6332 -8.83057 -20.1814 -8.83057 -1.75186 GPRESSAVG: 43754500 -84.9465 43.6433 -20.3255 42.6907 32.7232 -9.14962 -21.4751 -8.76766 -0.34379 TIMING: 43754500 CPU: 23237.3, 0.00888875/step Wall: 23237.3, 0.00888875/step, 15.4207 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43754500 1867.0086 10440.6356 6888.2616 84.0249 -67901.4883 -702.3024 0.0000 0.0000 21877.0996 -27446.7604 309.1563 -49323.8600 -27277.5982 308.6313 -68.8570 -57.8173 310126.8787 -18.1825 -17.5224 WRITING COORDINATES TO DCD FILE AT STEP 43755000 WRITING COORDINATES TO RESTART FILE AT STEP 43755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43755000 429.794 -275.182 -25.2074 -275.182 466.937 112.934 -25.2074 112.934 460.523 GPRESSURE: 43755000 346.739 -200.439 100.754 -307.608 498.257 108.922 50.3834 323.545 499.105 PRESSAVG: 43755000 -21.6427 -42.8455 54.0688 -42.8455 6.48225 -4.07677 54.0688 -4.07677 2.25793 GPRESSAVG: 43755000 -23.0033 -44.5858 53.0194 -44.7576 3.90098 -2.7857 53.589 -5.69213 2.65856 TIMING: 43755000 CPU: 23241.8, 0.00890881/step Wall: 23241.8, 0.00890881/step, 15.4543 hours remaining, 3726.210938 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: 43755000 1863.6541 10264.4469 6918.9383 79.0720 -67619.4813 -797.3157 0.0000 0.0000 22049.9910 -27240.6948 311.5996 -49290.6858 -27064.8992 309.4424 452.4178 448.0334 311034.4207 -4.3008 -5.4813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43755000 PRESSURE: 43755500 -544.055 196.513 136.265 196.513 -308.926 333.641 136.265 333.641 364.929 GPRESSURE: 43755500 -459.63 162.32 -0.518129 85.9533 -179.668 236.846 222.242 324.361 229.84 PRESSAVG: 43755500 -6.36219 -0.601294 11.526 -0.601294 26.1294 -1.89434 11.526 -1.89434 -0.665484 GPRESSAVG: 43755500 -6.93336 -1.52087 11.4066 -0.978115 24.9665 -3.31264 12.5765 0.130141 0.899465 TIMING: 43755500 CPU: 23246.2, 0.00886172/step Wall: 23246.2, 0.00886172/step, 15.3714 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43755500 1889.7792 10218.9572 6876.8027 79.7127 -67572.1504 -821.8211 0.0000 0.0000 22007.4064 -27321.3134 310.9978 -49328.7198 -27146.8349 310.1051 -162.6838 -136.4864 311538.0678 6.3673 6.3109 LDB: ============= START OF LOAD BALANCING ============== 23249.9 LDB: ============== END OF LOAD BALANCING =============== 23249.9 LDB: =============== DONE WITH MIGRATION ================ 23249.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23250.3 LDB: Largest compute 2501 load 0.039564 is 13.1% of average load 0.301419 LDB: Average compute 0.011367 is 3.8% of average load 0.301419 LDB: TIME 23250.3 LOAD: AVG 0.301419 MAX 0.329543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23250.3 LOAD: AVG 0.301419 MAX 0.329543 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23250.3 LOAD: AVG 0.301419 MAX 0.319221 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23250.3 LDB: =============== DONE WITH MIGRATION ================ 23250.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43756000 79.3174 -57.6263 203.808 -57.6263 629.673 -227.407 203.808 -227.407 709.295 GPRESSURE: 43756000 110.939 -169.481 117.471 88.2867 777.211 -138.242 204.971 -328.706 583.027 PRESSAVG: 43756000 -28.0641 -10.1252 -5.56043 -10.1252 27.9949 72.4041 -5.56043 72.4041 -2.52969 GPRESSAVG: 43756000 -27.3851 -12.0252 -6.22865 -10.2128 29.5598 72.9296 -7.67259 73.9614 -3.22934 TIMING: 43756000 CPU: 23250.7, 0.00891274/step Wall: 23250.7, 0.00891274/step, 15.4587 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43756000 1899.9697 10319.1709 6910.8051 65.4752 -67731.8949 -659.3995 0.0000 0.0000 21962.7104 -27233.1632 310.3661 -49195.8736 -27058.5981 310.2717 472.7618 490.3927 311010.0575 -0.8663 -0.3516 PRESSURE: 43756500 -432.191 -30.1047 -50.7629 -30.1047 -518.703 -52.1598 -50.7629 -52.1598 184.383 GPRESSURE: 43756500 -226.848 -57.9392 -253.756 64.9517 -443.381 -207.274 -14.1013 55.4328 -26.786 PRESSAVG: 43756500 -60.585 -8.80162 -43.6618 -8.80162 30.0909 17.5592 -43.6618 17.5592 5.78354 GPRESSAVG: 43756500 -61.146 -10.313 -44.7703 -11.0289 29.3465 17.5399 -44.3484 17.6582 6.18919 TIMING: 43756500 CPU: 23255.1, 0.00883498/step Wall: 23255.1, 0.00883498/step, 15.3226 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43756500 1899.6884 10359.5815 6867.6033 83.6049 -67839.2688 -602.7129 0.0000 0.0000 22036.1663 -27195.3373 311.4042 -49231.5036 -27028.5806 310.2642 -255.5037 -232.3385 311400.1646 -8.2369 -8.5368 PRESSURE: 43757000 -378.751 115.242 -6.43488 115.242 225.599 -394.74 -6.43488 -394.74 715.595 GPRESSURE: 43757000 -289.106 336.305 -174.942 195.949 321.875 -310.34 104.572 -67.8979 581.142 PRESSAVG: 43757000 -66.5048 42.5283 -13.3022 42.5283 52.8178 -11.8147 -13.3022 -11.8147 -13.5457 GPRESSAVG: 43757000 -66.5034 42.1197 -12.0742 42.9787 53.4284 -12.887 -13.9606 -10.5601 -12.9265 TIMING: 43757000 CPU: 23259.5, 0.00884613/step Wall: 23259.5, 0.00884613/step, 15.3407 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43757000 1852.5175 10315.2309 6952.1403 84.7789 -67832.8496 -558.6128 0.0000 0.0000 22067.8160 -27118.9788 311.8515 -49186.7949 -26944.4891 311.2912 187.4812 204.6373 310947.0290 -9.0776 -8.6672 LDB: ============= START OF LOAD BALANCING ============== 23264.1 LDB: ============== END OF LOAD BALANCING =============== 23264.1 LDB: =============== DONE WITH MIGRATION ================ 23264.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23264.4 LDB: Largest compute 137 load 0.038641 is 12.8% of average load 0.301332 LDB: Average compute 0.011347 is 3.8% of average load 0.301332 LDB: TIME 23264.4 LOAD: AVG 0.301332 MAX 0.325955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23264.4 LOAD: AVG 0.301332 MAX 0.325955 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23264.4 LOAD: AVG 0.301332 MAX 0.318971 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23264.5 LDB: =============== DONE WITH MIGRATION ================ 23264.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43757500 -427.326 211.701 28.7169 211.701 292.769 -9.16 28.7169 -9.16 -259.285 GPRESSURE: 43757500 -569.928 341.566 208.095 72.5854 470.274 -208.067 -69.1416 -18.5356 -203.515 PRESSAVG: 43757500 20.0807 33.427 6.69458 33.427 -40.9637 -7.04867 6.69458 -7.04867 -11.1895 GPRESSAVG: 43757500 21.2908 34.18 9.0123 33.7714 -40.8163 -6.60833 5.67269 -7.14228 -11.4703 TIMING: 43757500 CPU: 23263.9, 0.00883649/step Wall: 23263.9, 0.00883649/step, 15.3227 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43757500 1825.1856 10363.6827 6853.9362 78.0297 -67890.7845 -506.0784 0.0000 0.0000 22070.6993 -27205.3293 311.8922 -49276.0286 -27030.8355 310.6323 -131.2805 -101.0564 310573.4192 -10.6908 -10.3320 PRESSURE: 43758000 237.463 -35.4114 -266.494 -35.4114 -380.589 -76.8252 -266.494 -76.8252 257.027 GPRESSURE: 43758000 376.29 50.7262 -318.435 23.4836 -280.016 -1.08691 -308.471 -159.749 7.3103 PRESSAVG: 43758000 -8.63003 4.64622 3.17672 4.64622 -47.6489 -39.3471 3.17672 -39.3471 0.811847 GPRESSAVG: 43758000 -8.91435 2.71672 2.82858 6.86686 -48.2769 -37.9196 1.9751 -38.9709 -1.04216 TIMING: 43758000 CPU: 23268.3, 0.00882518/step Wall: 23268.3, 0.00882519/step, 15.3019 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43758000 1943.2202 10366.3290 6888.7239 91.9469 -67719.0215 -644.5465 0.0000 0.0000 22038.3449 -27035.0031 311.4350 -49073.3480 -26863.7568 311.5733 37.9672 34.5280 311268.9393 -18.4890 -19.4111 PRESSURE: 43758500 -124.831 -53.3319 45.7965 -53.3319 348.127 -97.9385 45.7965 -97.9385 -302.158 GPRESSURE: 43758500 -152.529 -62.9529 38.4655 116.601 368.539 -296.624 37.8943 -115.408 -232.274 PRESSAVG: 43758500 -51.0705 44.575 1.59682 44.575 17.172 25.9678 1.59682 25.9678 -12.0168 GPRESSAVG: 43758500 -50.2045 45.2907 -1.11568 43.8781 17.4091 24.2109 1.57677 25.7277 -12.1125 TIMING: 43758500 CPU: 23272.7, 0.00883582/step Wall: 23272.7, 0.00883582/step, 15.3191 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43758500 1827.5458 10444.2660 6874.0147 77.2111 -67968.0262 -586.4350 0.0000 0.0000 22140.9938 -27190.4298 312.8856 -49331.4236 -27000.0486 311.3264 -26.2874 -5.4217 311278.0246 -15.3051 -14.9693 LDB: ============= START OF LOAD BALANCING ============== 23278.2 LDB: ============== END OF LOAD BALANCING =============== 23278.2 LDB: =============== DONE WITH MIGRATION ================ 23278.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23278.6 LDB: Largest compute 137 load 0.038283 is 12.8% of average load 0.300175 LDB: Average compute 0.011337 is 3.8% of average load 0.300175 LDB: TIME 23278.6 LOAD: AVG 0.300175 MAX 0.324193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23278.6 LOAD: AVG 0.300175 MAX 0.324193 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23278.6 LOAD: AVG 0.300175 MAX 0.316892 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23278.6 LDB: =============== DONE WITH MIGRATION ================ 23278.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43759000 176.72 -167.371 119.801 -167.371 193.852 345.416 119.801 345.416 203.747 GPRESSURE: 43759000 354.938 -93.554 52.1093 -245.136 11.3295 352.962 96.1993 260.192 211.317 PRESSAVG: 43759000 1.14996 39.9902 20.1008 39.9902 17.7068 -12.1792 20.1008 -12.1792 32.2732 GPRESSAVG: 43759000 1.48717 39.4631 22.5809 41.8272 15.34 -13.2338 18.697 -10.891 32.3384 TIMING: 43759000 CPU: 23277.2, 0.00888847/step Wall: 23277.2, 0.00888847/step, 15.4092 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43759000 1907.0910 10417.2650 6854.6115 81.7957 -67879.4442 -688.7045 0.0000 0.0000 22116.0499 -27191.3357 312.5331 -49307.3855 -27027.5133 311.8209 191.4396 192.5280 311219.5617 17.0433 16.3885 PRESSURE: 43759500 -624.512 -90.1084 -119.88 -90.1084 -740.093 529.953 -119.88 529.953 -443.279 GPRESSURE: 43759500 -594.096 -170.477 -62.1149 -171.167 -760.688 384.117 -316.645 465.362 -415.212 PRESSAVG: 43759500 -4.84328 -63.5512 16.5154 -63.5512 3.77719 24.4478 16.5154 24.4478 -1.72983 GPRESSAVG: 43759500 -3.3726 -64.0271 15.3643 -62.6064 4.37052 24.9875 18.1864 22.6314 -0.923582 TIMING: 43759500 CPU: 23281.7, 0.00901251/step Wall: 23281.7, 0.00901251/step, 15.6229 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43759500 1927.4693 10338.7860 6926.6805 78.5228 -67604.5361 -911.0863 0.0000 0.0000 21837.3833 -27406.7805 308.5951 -49244.1637 -27241.6745 310.4199 -602.6281 -589.9988 311077.8630 -0.9320 0.0248 PRESSURE: 43760000 -51.5704 -27.2202 -120.465 -27.2202 66.0369 -31.3793 -120.465 -31.3793 51.9345 GPRESSURE: 43760000 71.7598 84.4386 -99.5697 96.9415 109.458 -85.8589 -133.557 138.391 28.4946 PRESSAVG: 43760000 -19.1935 -6.07498 -14.6208 -6.07498 83.2724 98.5784 -14.6208 98.5784 10.0566 GPRESSAVG: 43760000 -19.8419 -7.20521 -12.2274 -4.24296 84.8783 100.465 -15.0572 98.6517 10.7836 TIMING: 43760000 CPU: 23286.2, 0.0090652/step Wall: 23286.2, 0.0090652/step, 15.713 hours remaining, 3726.210938 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: 43760000 1799.6583 10425.8430 6899.4278 73.8739 -68014.0292 -459.8858 0.0000 0.0000 21985.9273 -27289.1845 310.6942 -49275.1118 -27113.3507 310.1215 22.1337 69.9043 309865.5489 24.7118 25.2733 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43760000 WRITING COORDINATES TO DCD FILE AT STEP 43760000 WRITING COORDINATES TO RESTART FILE AT STEP 43760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43760500 483.299 138.663 61.5803 138.663 456.956 -89.151 61.5803 -89.151 -67.6123 GPRESSURE: 43760500 650.332 -55.3808 13.7025 268.934 280.151 -89.9583 -29.841 51.8476 -50.4321 PRESSAVG: 43760500 -5.08114 47.2305 -79.9847 47.2305 -2.13966 -1.64232 -79.9847 -1.64232 28.5654 GPRESSAVG: 43760500 -4.06264 47.7663 -81.8982 45.8121 -3.89804 -1.32032 -79.111 -2.58684 26.9202 TIMING: 43760500 CPU: 23290.7, 0.00897644/step Wall: 23290.7, 0.00897644/step, 15.5579 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43760500 1848.5435 10360.6331 6891.2852 81.9325 -67820.5422 -725.0565 0.0000 0.0000 21803.7614 -27559.4430 308.1200 -49363.2045 -27388.0343 309.7987 290.8810 293.3501 310537.0274 7.1149 6.3198 LDB: ============= START OF LOAD BALANCING ============== 23292.7 LDB: ============== END OF LOAD BALANCING =============== 23292.7 LDB: =============== DONE WITH MIGRATION ================ 23292.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23293 LDB: Largest compute 2616 load 0.039201 is 13.0% of average load 0.301143 LDB: Average compute 0.011373 is 3.8% of average load 0.301143 LDB: TIME 23293 LOAD: AVG 0.301143 MAX 0.324349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23293 LOAD: AVG 0.301143 MAX 0.324349 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23293 LOAD: AVG 0.301143 MAX 0.319155 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23293 LDB: =============== DONE WITH MIGRATION ================ 23293 Info: useSync: 1 useProxySync: 0 PRESSURE: 43761000 -373.659 -180.937 445.83 -180.937 -173.226 92.1918 445.83 92.1918 -50.2397 GPRESSURE: 43761000 -274.326 -81.6749 344.57 0.977466 -163.954 36.5963 384.517 101.186 -45.736 PRESSAVG: 43761000 -11.8171 56.3332 3.95006 56.3332 18.1517 2.65993 3.95006 2.65993 5.02055 GPRESSAVG: 43761000 -14.1104 59.9612 3.51724 55.1198 18.0301 0.74928 4.246 2.97597 7.09362 TIMING: 43761000 CPU: 23295.2, 0.00887657/step Wall: 23295.2, 0.00887657/step, 15.3836 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43761000 1858.4756 10265.0255 6863.7888 84.7305 -67903.6226 -657.1151 0.0000 0.0000 22000.9961 -27487.7212 310.9072 -49488.7173 -27318.4902 309.2051 -199.0414 -161.3389 311004.5533 3.7850 3.6711 PRESSURE: 43761500 968.346 362.513 -158.111 362.513 -108.197 -126.624 -158.111 -126.624 159.331 GPRESSURE: 43761500 838.334 170.786 -90.1649 208.116 41.6571 -74.8862 -197.937 -70.5526 188.941 PRESSAVG: 43761500 26.7447 23.4384 -6.85833 23.4384 -40.153 -48.4045 -6.85833 -48.4045 0.423955 GPRESSAVG: 43761500 27.1941 21.1535 -7.03456 24.3957 -41.2701 -46.551 -5.26903 -49.5785 0.326111 TIMING: 43761500 CPU: 23299.6, 0.00888747/step Wall: 23299.6, 0.00888747/step, 15.4013 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43761500 1886.4428 10323.0857 6877.7543 85.2434 -67982.1286 -590.3176 0.0000 0.0000 21913.3617 -27486.5582 309.6688 -49399.9200 -27316.5042 309.9239 339.8267 356.3108 310501.0043 -4.3281 -4.5833 PRESSURE: 43762000 -429.705 -83.5975 -9.23036 -83.5975 -213.625 38.5731 -9.23036 38.5731 16.0299 GPRESSURE: 43762000 -327.798 -221.969 -74.3731 -235.738 -149.264 -45.8521 110.497 -88.3375 -7.87756 PRESSAVG: 43762000 -17.5813 3.36738 2.92057 3.36738 -39.8146 39.0616 2.92057 39.0616 8.25017 GPRESSAVG: 43762000 -16.5487 2.51694 1.23161 2.23398 -38.3491 42.4446 2.13712 38.8423 4.88752 TIMING: 43762000 CPU: 23304, 0.00885179/step Wall: 23304, 0.00885179/step, 15.3382 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43762000 1859.6321 10187.8612 6895.0562 72.4908 -67950.9681 -802.8188 0.0000 0.0000 21796.5129 -27942.2338 308.0175 -49738.7467 -27769.1554 307.6944 -209.1002 -161.6466 309775.3210 -16.3819 -16.6701 LDB: ============= START OF LOAD BALANCING ============== 23306.9 LDB: ============== END OF LOAD BALANCING =============== 23306.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23306.9 LDB: ============= START OF LOAD BALANCING ============== 23307.2 LDB: Largest compute 2520 load 0.040071 is 13.3% of average load 0.300832 LDB: Average compute 0.011371 is 3.8% of average load 0.300832 LDB: TIME 23307.2 LOAD: AVG 0.300832 MAX 0.321515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23307.2 LOAD: AVG 0.300832 MAX 0.321515 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23307.2 LOAD: AVG 0.300832 MAX 0.318114 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23307.2 LDB: =============== DONE WITH MIGRATION ================ 23307.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43762500 747.372 -27.8113 -44.0316 -27.8113 279.07 -83.9371 -44.0316 -83.9371 -620.67 GPRESSURE: 43762500 564.392 92.8951 -94.5159 16.0275 284.192 -161.609 -48.8108 -49.3994 -418.843 PRESSAVG: 43762500 -10.11 67.0531 -24.6328 67.0531 5.63746 -0.0687766 -24.6328 -0.0687766 20.1469 GPRESSAVG: 43762500 -10.1447 65.7292 -24.0772 67.5177 4.79923 1.41519 -21.9319 -1.69961 20.1896 TIMING: 43762500 CPU: 23308.5, 0.00892931/step Wall: 23308.5, 0.00892931/step, 15.4713 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43762500 1855.6767 10233.8385 6822.3284 71.3121 -67856.2094 -473.8304 0.0000 0.0000 21966.2533 -27380.6307 310.4162 -49346.8840 -27211.0662 307.7830 135.2576 143.2470 311245.1335 5.2248 4.9481 PRESSURE: 43763000 48.0614 65.2843 112.693 65.2843 362.763 -299.193 112.693 -299.193 376.459 GPRESSURE: 43763000 253.249 -103.35 88.8701 -13.061 279.15 -253.133 8.54467 -576.723 320.365 PRESSAVG: 43763000 -27.9791 -42.4147 24.4488 -42.4147 76.7414 -30.5335 24.4488 -30.5335 -20.2823 GPRESSAVG: 43763000 -26.4727 -42.9203 26.1772 -43.1898 78.0651 -28.6795 24.0316 -29.3085 -20.7757 TIMING: 43763000 CPU: 23313, 0.00896205/step Wall: 23313, 0.00896205/step, 15.5268 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43763000 1842.4638 10433.2640 6892.3631 80.1058 -67854.5909 -647.9345 0.0000 0.0000 22065.0002 -27189.3285 311.8117 -49254.3286 -27013.9635 310.5867 262.4278 284.2543 311155.4786 9.4934 10.2723 PRESSURE: 43763500 183.289 163.579 24.943 163.579 -581.67 -368.946 24.943 -368.946 -61.3976 GPRESSURE: 43763500 177.021 221.468 137.058 242.854 -392.627 -275.329 86.9207 -284.747 -166.383 PRESSAVG: 43763500 -21.4769 7.55367 17.0516 7.55367 5.23517 -44.2245 17.0516 -44.2245 -3.96995 GPRESSAVG: 43763500 -20.8605 7.16847 17.9509 8.6602 4.03451 -44.276 18.0633 -43.863 -2.92233 TIMING: 43763500 CPU: 23317.4, 0.00894573/step Wall: 23317.4, 0.00894572/step, 15.4972 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43763500 1876.4226 10429.4103 6868.5290 78.9390 -67783.9627 -604.4523 0.0000 0.0000 22032.1509 -27102.9632 311.3474 -49135.1141 -26936.2490 310.8662 -153.2596 -127.3295 311308.9739 -6.7372 -6.5828 LDB: ============= START OF LOAD BALANCING ============== 23321.2 LDB: ============== END OF LOAD BALANCING =============== 23321.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23321.2 LDB: ============= START OF LOAD BALANCING ============== 23321.5 LDB: Largest compute 280 load 0.037772 is 12.6% of average load 0.300943 LDB: Average compute 0.011364 is 3.8% of average load 0.300943 LDB: TIME 23321.5 LOAD: AVG 0.300943 MAX 0.327921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23321.5 LOAD: AVG 0.300943 MAX 0.327921 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23321.5 LOAD: AVG 0.300943 MAX 0.318902 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23321.6 LDB: =============== DONE WITH MIGRATION ================ 23321.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43764000 227.39 -84.6588 302.855 -84.6588 207.239 -28.705 302.855 -28.705 468.515 GPRESSURE: 43764000 241.299 -87.2764 214.416 93.6148 153.216 -52.0376 361.197 201.74 574.445 PRESSAVG: 43764000 21.1969 21.5754 -3.87178 21.5754 -30.5833 -29.0948 -3.87178 -29.0948 -23.6118 GPRESSAVG: 43764000 21.0941 22.113 -3.64388 21.5159 -30.0129 -28.226 -2.76427 -32.9048 -23.4758 TIMING: 43764000 CPU: 23321.9, 0.00895108/step Wall: 23321.9, 0.00895108/step, 15.5053 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43764000 1874.9033 10428.3321 6842.4862 77.4347 -67732.1666 -706.3136 0.0000 0.0000 21853.2739 -27362.0500 308.8196 -49215.3240 -27195.4449 311.0488 301.0482 322.9868 311387.5803 -10.9994 -10.7982 PRESSURE: 43764500 -501.597 48.212 304.237 48.212 -712.308 68.5151 304.237 68.5151 -22.5405 GPRESSURE: 43764500 -332.328 -136.794 352.13 139.343 -753.966 -64.3238 217.667 53.5874 -53.7921 PRESSAVG: 43764500 17.9776 59.4967 21.493 59.4967 29.9114 -4.77174 21.493 -4.77174 0.493451 GPRESSAVG: 43764500 17.5875 60.9822 20.2988 58.5983 30.5591 -4.87224 20.9035 -5.01898 -0.411596 TIMING: 43764500 CPU: 23326.3, 0.00885287/step Wall: 23326.3, 0.00885287/step, 15.3339 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43764500 1932.2142 10299.9634 6839.7591 88.6879 -67646.8371 -632.4077 0.0000 0.0000 21941.6258 -27176.9945 310.0682 -49118.6203 -27000.4284 310.6374 -412.1484 -380.0286 311014.5522 16.1275 15.9116 WRITING COORDINATES TO DCD FILE AT STEP 43765000 WRITING COORDINATES TO RESTART FILE AT STEP 43765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43765000 223.247 501.812 -5.98539 501.812 -301.94 412.984 -5.98539 412.984 -269.295 GPRESSURE: 43765000 202.155 412.523 130.694 375.205 -336.729 453.628 161.879 445.799 -137.242 PRESSAVG: 43765000 25.0428 40.0881 36.0663 40.0881 -19.6909 -37.9927 36.0663 -37.9927 4.41248 GPRESSAVG: 43765000 23.9494 36.871 38.6539 40.7392 -20.99 -37.2423 34.5062 -35.4715 3.88221 TIMING: 43765000 CPU: 23330.8, 0.00885891/step Wall: 23330.8, 0.00885891/step, 15.3431 hours remaining, 3726.210938 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: 43765000 1900.0401 10332.5303 6855.4834 83.4624 -67742.7365 -644.3846 0.0000 0.0000 21955.4035 -27260.2015 310.2629 -49215.6049 -27087.3349 310.9090 -115.9960 -90.6053 309558.8130 3.2548 2.2805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43765000 LDB: ============= START OF LOAD BALANCING ============== 23335.4 LDB: ============== END OF LOAD BALANCING =============== 23335.4 LDB: =============== DONE WITH MIGRATION ================ 23335.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23335.7 LDB: Largest compute 2616 load 0.040100 is 13.3% of average load 0.300789 LDB: Average compute 0.011346 is 3.8% of average load 0.300789 LDB: TIME 23335.7 LOAD: AVG 0.300789 MAX 0.320848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23335.7 LOAD: AVG 0.300789 MAX 0.320848 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23335.7 LOAD: AVG 0.300789 MAX 0.318499 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23335.7 LDB: =============== DONE WITH MIGRATION ================ 23335.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43765500 -392.014 93.2266 428.877 93.2266 -263.484 -134.986 428.877 -134.986 146.501 GPRESSURE: 43765500 -307.487 208.547 406.886 419.476 -327.708 -158.264 390.024 -107.753 235.534 PRESSAVG: 43765500 -18.5857 -2.72301 -12.6605 -2.72301 -8.36068 -37.824 -12.6605 -37.824 0.456089 GPRESSAVG: 43765500 -20.7122 -0.227077 -13.5233 -1.55387 -7.28194 -38.2289 -11.7389 -34.943 -1.88875 TIMING: 43765500 CPU: 23335.2, 0.00887411/step Wall: 23335.2, 0.00887411/step, 15.3682 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43765500 1875.4649 10353.0160 6862.1071 82.1323 -67788.4305 -703.2882 0.0000 0.0000 21965.7023 -27353.2961 310.4084 -49318.9984 -27186.1627 309.9907 -169.6659 -133.2202 311312.8176 -8.8301 -9.9610 PRESSURE: 43766000 -250.448 -52.3737 -212.112 -52.3737 -153.275 270.608 -212.112 270.608 248.56 GPRESSURE: 43766000 -273.44 -83.8623 -129.641 -214.925 -46.2499 417.801 -96.7338 236.342 198.826 PRESSAVG: 43766000 -103.598 -21.8232 36.2827 -21.8232 73.374 -38.1758 36.2827 -38.1758 26.3897 GPRESSAVG: 43766000 -104.86 -21.7405 33.7054 -23.7528 72.7851 -35.8279 36.8342 -40.2764 27.0721 TIMING: 43766000 CPU: 23339.6, 0.00885817/step Wall: 23339.6, 0.00885817/step, 15.3394 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43766000 1889.0018 10377.3394 6886.0421 79.7115 -67761.4679 -603.2418 0.0000 0.0000 22054.7664 -27077.8486 311.6670 -49132.6149 -26888.8906 311.4075 -51.7210 -40.2879 311532.4474 -1.2781 -1.6678 PRESSURE: 43766500 -443.084 205.576 146.335 205.576 -686.99 146.38 146.335 146.38 1065.6 GPRESSURE: 43766500 -442.937 29.4722 382.452 207.986 -459.716 204.843 -192.62 129.861 860.246 PRESSAVG: 43766500 -40.5163 21.974 14.7512 21.974 48.0595 -27.2829 14.7512 -27.2829 39.733 GPRESSAVG: 43766500 -41.1554 19.9844 15.546 23.9479 47.0475 -27.8389 14.7495 -26.1996 39.1765 TIMING: 43766500 CPU: 23344.1, 0.00887104/step Wall: 23344.1, 0.00887104/step, 15.3605 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43766500 1854.2714 10284.7461 6824.7879 84.9433 -67700.8854 -660.4642 0.0000 0.0000 22073.1093 -27239.4916 311.9263 -49312.6008 -27060.5286 310.9937 -21.4919 -14.1358 310493.8763 15.7588 15.0229 LDB: ============= START OF LOAD BALANCING ============== 23349.6 LDB: ============== END OF LOAD BALANCING =============== 23349.6 LDB: =============== DONE WITH MIGRATION ================ 23349.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23349.9 LDB: Largest compute 2616 load 0.041734 is 13.9% of average load 0.300544 LDB: Average compute 0.011357 is 3.8% of average load 0.300544 LDB: TIME 23349.9 LOAD: AVG 0.300544 MAX 0.330783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23349.9 LOAD: AVG 0.300544 MAX 0.330783 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23349.9 LOAD: AVG 0.300544 MAX 0.318137 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23350 LDB: =============== DONE WITH MIGRATION ================ 23350 Info: useSync: 1 useProxySync: 0 PRESSURE: 43767000 -247.373 130.643 200.992 130.643 220.878 28.7653 200.992 28.7653 138.583 GPRESSURE: 43767000 -177.189 144.341 128.988 33.8786 204.259 36.8242 331.062 98.0347 119.087 PRESSAVG: 43767000 -47.879 47.3592 7.35452 47.3592 18.5791 -19.5684 7.35452 -19.5684 33.2382 GPRESSAVG: 43767000 -49.2981 47.4458 9.57739 47.7045 17.8559 -18.7307 7.13819 -19.3875 33.6457 TIMING: 43767000 CPU: 23348.5, 0.00892952/step Wall: 23348.5, 0.00892952/step, 15.4605 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43767000 1864.4763 10470.2075 6843.5127 72.0129 -67709.8777 -663.9160 0.0000 0.0000 21869.7793 -27253.8049 309.0529 -49123.5842 -27078.7361 310.2794 37.3629 48.7187 311377.8986 1.3128 0.7345 PRESSURE: 43767500 -30.0872 -67.7808 -484.537 -67.7808 498.686 285.324 -484.537 285.324 109.365 GPRESSURE: 43767500 141.121 13.7112 -583.328 -19.2009 316.603 18.2156 -386.144 217.017 125.276 PRESSAVG: 43767500 -41.4067 51.6226 18.8392 51.6226 -2.54885 -2.10212 18.8392 -2.10212 -13.5961 GPRESSAVG: 43767500 -39.7752 49.3878 16.9979 51.6886 -3.10861 -3.51245 20.9259 -3.35307 -15.2626 TIMING: 43767500 CPU: 23353, 0.00884905/step Wall: 23353, 0.00884905/step, 15.3199 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43767500 1854.0314 10340.5321 6865.2290 97.6286 -68030.9796 -388.4401 0.0000 0.0000 22040.2484 -27221.7501 311.4619 -49261.9984 -27052.2711 310.4849 192.6544 194.3334 311832.9923 -19.1839 -19.3821 PRESSURE: 43768000 186.776 149.982 285.955 149.982 852.114 257.818 285.955 257.818 -41.2465 GPRESSURE: 43768000 299.636 302.111 80.2408 69.9851 883.548 230.594 -23.5765 226.737 -149.887 PRESSAVG: 43768000 -82.3039 10.5744 17.3768 10.5744 8.40032 9.64243 17.3768 9.64243 14.5843 GPRESSAVG: 43768000 -82.5287 9.336 15.7994 8.72934 9.99431 10.9135 17.788 10.4179 14.0165 TIMING: 43768000 CPU: 23357.4, 0.00885237/step Wall: 23357.4, 0.00885237/step, 15.3244 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43768000 1862.8501 10450.9594 6860.6996 75.3976 -67877.5895 -548.9921 0.0000 0.0000 22127.0445 -27049.6305 312.6884 -49176.6750 -26871.2949 311.2017 332.5481 344.4326 311286.4244 -19.7731 -19.5060 PRESSURE: 43768500 -282.049 389.799 307.72 389.799 -166.707 -167.036 307.72 -167.036 -278.873 GPRESSURE: 43768500 -164.93 515.213 279.735 199.171 -184.278 -57.5507 505.193 -269.561 -330.169 PRESSAVG: 43768500 -19.8702 -31.3243 13.2305 -31.3243 23.3097 -63.5015 13.2305 -63.5015 14.9293 GPRESSAVG: 43768500 -20.4571 -35.011 13.345 -30.8929 24.7998 -62.57 14.1122 -63.4581 13.3657 TIMING: 43768500 CPU: 23361.8, 0.00881604/step Wall: 23361.8, 0.00881604/step, 15.2603 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43768500 1871.2294 10354.1582 6915.3511 86.6501 -67821.7368 -641.8315 0.0000 0.0000 22004.8754 -27231.3041 310.9620 -49236.1795 -27050.8381 311.6463 -242.5431 -226.4586 309882.0988 6.1229 5.9028 LDB: ============= START OF LOAD BALANCING ============== 23363.7 LDB: ============== END OF LOAD BALANCING =============== 23363.7 LDB: =============== DONE WITH MIGRATION ================ 23363.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23364.1 LDB: Largest compute 137 load 0.040047 is 13.3% of average load 0.300322 LDB: Average compute 0.011363 is 3.8% of average load 0.300322 LDB: TIME 23364.1 LOAD: AVG 0.300322 MAX 0.320249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23364.1 LOAD: AVG 0.300322 MAX 0.320249 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23364.1 LOAD: AVG 0.300322 MAX 0.318175 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23364.1 LDB: =============== DONE WITH MIGRATION ================ 23364.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43769000 -492.927 -41.2511 239.317 -41.2511 31.7118 517.129 239.317 517.129 360.361 GPRESSURE: 43769000 -262.419 -237.238 207.988 110.894 -25.1244 555.076 541.832 256.532 251.712 PRESSAVG: 43769000 1.62617 48.0549 39.1725 48.0549 -50.8137 -63.8609 39.1725 -63.8609 -5.80869 GPRESSAVG: 43769000 2.7939 49.4248 41.0154 48.22 -50.3844 -63.5599 36.873 -63.2028 -6.47297 TIMING: 43769000 CPU: 23366.2, 0.00886786/step Wall: 23366.2, 0.00886786/step, 15.3488 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43769000 1855.0743 10377.5357 6809.1049 81.8305 -67622.4869 -532.9423 0.0000 0.0000 22105.7146 -26926.1691 312.3870 -49031.8836 -26760.6523 310.7786 -33.6179 -11.9440 311654.2921 -18.3321 -18.0212 PRESSURE: 43769500 275.45 416.372 39.3663 416.372 211.446 -46.4052 39.3663 -46.4052 -488.394 GPRESSURE: 43769500 157.287 519.86 -29.991 339.521 258.687 -31.282 242.488 -168.573 -402.179 PRESSAVG: 43769500 14.8475 18.1186 33.9357 18.1186 51.9817 -31.1317 33.9357 -31.1317 -9.39327 GPRESSAVG: 43769500 15.2916 18.8122 35.018 16.989 53.8741 -32.3405 34.2528 -31.4043 -9.13586 TIMING: 43769500 CPU: 23370.7, 0.0088918/step Wall: 23370.7, 0.0088918/step, 15.389 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43769500 1891.6673 10434.0093 6875.2037 83.7978 -67818.3616 -609.3633 0.0000 0.0000 21989.9016 -27153.1452 310.7504 -49143.0468 -26983.6572 310.7161 -0.4996 4.5983 311168.6204 19.1453 20.0099 PRESSURE: 43770000 -788.619 -23.1138 196.004 -23.1138 -99.4966 269.755 196.004 269.755 -111.852 GPRESSURE: 43770000 -701.982 -241.348 -22.9317 187.592 -264.829 229.311 390.632 232.503 -13.4569 PRESSAVG: 43770000 -63.3539 54.0751 68.4313 54.0751 63.7848 -15.0013 68.4313 -15.0013 3.88473 GPRESSAVG: 43770000 -62.8421 52.8192 68.4722 54.9735 63.3593 -16.4317 70.2159 -12.9018 5.06091 TIMING: 43770000 CPU: 23375.1, 0.00883812/step Wall: 23375.1, 0.00883812/step, 15.2949 hours remaining, 3726.210938 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: 43770000 1911.0043 10316.6654 6826.2350 94.9487 -67648.4758 -789.9857 0.0000 0.0000 22065.9124 -27223.6956 311.8246 -49289.6080 -27059.3843 312.0199 -333.3227 -326.7561 311852.0501 1.4385 1.8594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43770000 WRITING COORDINATES TO DCD FILE AT STEP 43770000 WRITING COORDINATES TO RESTART FILE AT STEP 43770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43770000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23377.9 LDB: ============== END OF LOAD BALANCING =============== 23377.9 LDB: =============== DONE WITH MIGRATION ================ 23377.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23378.3 LDB: Largest compute 137 load 0.040067 is 13.3% of average load 0.300639 LDB: Average compute 0.011342 is 3.8% of average load 0.300639 LDB: TIME 23378.3 LOAD: AVG 0.300639 MAX 0.324769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23378.3 LOAD: AVG 0.300639 MAX 0.324769 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23378.3 LOAD: AVG 0.300639 MAX 0.31864 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23378.3 LDB: =============== DONE WITH MIGRATION ================ 23378.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43770500 -142.173 -149.708 -231.957 -149.708 -377.673 121.146 -231.957 121.146 -430.011 GPRESSURE: 43770500 -313.371 -98.4694 -149.404 82.6114 -233.346 172.63 12.6585 176.5 -379.528 PRESSAVG: 43770500 -69.4933 13.0039 29.1672 13.0039 62.3353 38.0991 29.1672 38.0991 26.3999 GPRESSAVG: 43770500 -70.3316 14.7704 31.0937 12.3222 61.4227 40.7368 29.0191 36.1254 26.0236 TIMING: 43770500 CPU: 23379.5, 0.00889581/step Wall: 23379.5, 0.00889581/step, 15.3935 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43770500 1884.7313 10397.1492 6816.4575 83.2005 -67537.3114 -715.9341 0.0000 0.0000 21874.3626 -27197.3445 309.1177 -49071.7071 -27036.9245 310.4475 -316.6192 -308.7485 311649.5729 6.4140 5.7049 PRESSURE: 43771000 -802.409 -61.8075 -85.1078 -61.8075 -449.585 293.583 -85.1078 293.583 -358.222 GPRESSURE: 43771000 -743.152 61.8291 71.7725 -74.9541 -332.249 185.942 -129.823 105.943 -436.305 PRESSAVG: 43771000 -26.803 11.4143 42.7674 11.4143 33.5473 7.15911 42.7674 7.15911 46.8329 GPRESSAVG: 43771000 -24.9132 11.2054 42.3297 11.7082 32.0444 4.97394 42.9587 10.0039 44.6484 TIMING: 43771000 CPU: 23384, 0.00893855/step Wall: 23384, 0.00893855/step, 15.4662 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43771000 1927.9160 10410.4591 6863.7799 93.0287 -67767.9224 -643.1302 0.0000 0.0000 21824.0585 -27291.8103 308.4068 -49115.8687 -27124.5358 310.1268 -536.7388 -503.9019 310636.1293 17.8591 17.2599 PRESSURE: 43771500 -62.1105 351.397 112.577 351.397 -1015.75 -86.0423 112.577 -86.0423 -91.9374 GPRESSURE: 43771500 -116.318 388.353 96.1191 372.623 -878.005 -20.136 222.795 -98.1313 -184.252 PRESSAVG: 43771500 -4.4146 -1.75996 -32.1194 -1.75996 44.8148 -18.878 -32.1194 -18.878 -14.7048 GPRESSAVG: 43771500 -4.25527 -5.75328 -31.7548 -0.1205 43.7826 -18.8078 -31.4377 -18.5131 -13.0074 TIMING: 43771500 CPU: 23388.5, 0.00905369/step Wall: 23388.5, 0.00905369/step, 15.6641 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43771500 1875.3089 10254.0605 6851.2225 96.6310 -67612.7928 -865.6499 0.0000 0.0000 21982.4770 -27418.7428 310.6455 -49401.2198 -27235.5721 309.3302 -389.9331 -392.8583 310664.2882 8.5651 8.8400 LDB: ============= START OF LOAD BALANCING ============== 23392.3 LDB: ============== END OF LOAD BALANCING =============== 23392.3 LDB: =============== DONE WITH MIGRATION ================ 23392.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23392.6 LDB: Largest compute 137 load 0.038456 is 12.8% of average load 0.300321 LDB: Average compute 0.011333 is 3.8% of average load 0.300321 LDB: TIME 23392.6 LOAD: AVG 0.300321 MAX 0.327941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23392.6 LOAD: AVG 0.300321 MAX 0.327941 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23392.6 LOAD: AVG 0.300321 MAX 0.317247 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23392.6 LDB: =============== DONE WITH MIGRATION ================ 23392.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43772000 -483.022 -174.872 -61.7842 -174.872 241.073 -346.536 -61.7842 -346.536 -84.4778 GPRESSURE: 43772000 -380.213 -298.54 -42.4955 -202.685 267.152 -336.261 74.2863 -476.635 -143.475 PRESSAVG: 43772000 4.19677 47.433 -21.2005 47.433 -51.5333 -51.6339 -21.2005 -51.6339 25.4022 GPRESSAVG: 43772000 3.17925 48.36 -21.4385 44.5108 -50.7383 -52.958 -21.8696 -50.363 24.2934 TIMING: 43772000 CPU: 23393, 0.00896688/step Wall: 23393, 0.00896688/step, 15.5127 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43772000 1896.7523 10427.6757 6838.3400 85.8685 -67449.7849 -819.3547 0.0000 0.0000 22039.1156 -26981.3876 311.4459 -49020.5032 -26816.4543 310.4224 -108.8089 -85.5120 310829.5609 -7.3114 -7.7552 PRESSURE: 43772500 527.522 -207.153 56.6675 -207.153 -364.909 -395.248 56.6675 -395.248 -277.37 GPRESSURE: 43772500 540.847 -199.396 146.109 19.1537 -321.541 -388.686 -269.322 -324.713 -208.175 PRESSAVG: 43772500 -32.2463 7.4583 -6.10874 7.4583 -9.27382 -37.4315 -6.10874 -37.4315 1.04721 GPRESSAVG: 43772500 -32.4354 6.78684 -6.53716 9.51084 -9.67424 -37.859 -8.22967 -36.475 0.59783 TIMING: 43772500 CPU: 23397.5, 0.00888076/step Wall: 23397.5, 0.00888076/step, 15.3625 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43772500 1877.8955 10343.0757 6848.5256 91.2324 -67865.5197 -493.4826 0.0000 0.0000 22171.4320 -27026.8410 313.3157 -49198.2730 -26851.0037 310.7657 -38.2524 3.7102 310915.2271 -13.4910 -13.8373 PRESSURE: 43773000 427.589 476.771 146.445 476.771 -225.002 84.4486 146.445 84.4486 -108.938 GPRESSURE: 43773000 360.669 426.451 127.983 225.182 -45.6413 23.4592 82.6276 109.511 -200.062 PRESSAVG: 43773000 16.6254 63.0546 -26.2162 63.0546 -14.0543 -83.3994 -26.2162 -83.3994 -10.5123 GPRESSAVG: 43773000 15.2483 63.2768 -26.5466 62.1532 -12.3012 -83.6128 -26.5446 -82.1393 -10.1616 TIMING: 43773000 CPU: 23401.9, 0.00893612/step Wall: 23401.9, 0.00893612/step, 15.457 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43773000 1870.8106 10347.8612 6902.9749 89.8138 -67618.3753 -527.5951 0.0000 0.0000 22092.9942 -26841.5156 312.2073 -48934.5099 -26657.3892 312.2787 31.2164 38.3220 312454.9623 -2.6471 -2.4049 LDB: ============= START OF LOAD BALANCING ============== 23406.6 LDB: ============== END OF LOAD BALANCING =============== 23406.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23406.6 LDB: ============= START OF LOAD BALANCING ============== 23406.9 LDB: Largest compute 2521 load 0.038382 is 12.7% of average load 0.301223 LDB: Average compute 0.011353 is 3.8% of average load 0.301223 LDB: TIME 23406.9 LOAD: AVG 0.301223 MAX 0.322832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23406.9 LOAD: AVG 0.301223 MAX 0.322832 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23406.9 LOAD: AVG 0.301223 MAX 0.319181 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23406.9 LDB: =============== DONE WITH MIGRATION ================ 23406.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43773500 335.8 8.89472 187.441 8.89472 142.904 235.675 187.441 235.675 407.647 GPRESSURE: 43773500 270.828 166.058 283.724 -1.95212 190.445 218.783 -49.481 -23.5761 469.02 PRESSAVG: 43773500 -25.663 -35.3949 -39.564 -35.3949 -19.2328 -19.72 -39.564 -19.72 -15.9193 GPRESSAVG: 43773500 -25.4868 -36.1886 -40.8079 -36.4882 -19.9069 -19.1841 -43.0605 -18.3411 -17.1543 TIMING: 43773500 CPU: 23406.4, 0.00893716/step Wall: 23406.4, 0.00893716/step, 15.4576 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43773500 1861.7595 10409.7063 6882.2929 80.1976 -67645.4905 -762.6255 0.0000 0.0000 22087.8789 -27086.2808 312.1350 -49174.1596 -26914.4368 312.0792 295.4503 310.0979 310450.3000 -20.2717 -20.8493 PRESSURE: 43774000 -492.801 -152.733 238.552 -152.733 -126.161 -341.94 238.552 -341.94 210.405 GPRESSURE: 43774000 -404.343 -193.249 254.051 -221.507 -71.5325 -468.487 153.808 -321.792 170.137 PRESSAVG: 43774000 43.7694 -14.2699 -59.892 -14.2699 20.6275 -43.2822 -59.892 -43.2822 -5.10889 GPRESSAVG: 43774000 42.4708 -15.4984 -59.5076 -12.6083 19.2823 -41.9757 -59.6446 -43.8088 -4.54569 TIMING: 43774000 CPU: 23410.9, 0.00891374/step Wall: 23410.9, 0.00891374/step, 15.4158 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43774000 1885.9336 10325.6384 6905.8788 81.4107 -67814.9320 -694.7231 0.0000 0.0000 22051.2618 -27259.5318 311.6175 -49310.7937 -27093.0824 311.8468 -136.1855 -101.9129 311358.8120 19.7627 19.0691 PRESSURE: 43774500 -272.025 36.5832 -178.333 36.5832 -276.317 267.459 -178.333 267.459 163.612 GPRESSURE: 43774500 -156.55 154.795 -3.91493 -40.5463 -303.86 320.283 -199.924 239.298 183.235 PRESSAVG: 43774500 -23.2148 19.1371 -64.1355 19.1371 -5.39045 -33.0853 -64.1355 -33.0853 25.4162 GPRESSAVG: 43774500 -21.3659 18.1836 -64.6497 19.8989 -6.01543 -34.8522 -64.3921 -33.2966 26.5123 TIMING: 43774500 CPU: 23415.3, 0.00888369/step Wall: 23415.3, 0.00888369/step, 15.3626 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43774500 1808.0177 10463.6672 6860.4540 73.1732 -67823.0884 -645.6009 0.0000 0.0000 21900.6357 -27362.7416 309.4889 -49263.3773 -27193.8620 310.0797 -128.2433 -92.3914 311447.6414 -1.0630 -0.2897 LDB: ============= START OF LOAD BALANCING ============== 23420.8 LDB: ============== END OF LOAD BALANCING =============== 23420.8 LDB: =============== DONE WITH MIGRATION ================ 23420.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23421.1 LDB: Largest compute 143 load 0.039330 is 13.1% of average load 0.300047 LDB: Average compute 0.011305 is 3.8% of average load 0.300047 LDB: TIME 23421.1 LOAD: AVG 0.300047 MAX 0.324626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23421.1 LOAD: AVG 0.300047 MAX 0.324626 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23421.1 LOAD: AVG 0.300047 MAX 0.317 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23421.1 LDB: =============== DONE WITH MIGRATION ================ 23421.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43775000 -507.1 370.725 -317.005 370.725 78.6568 164.539 -317.005 164.539 -185.435 GPRESSURE: 43775000 -443.334 436.434 -366.936 206.386 31.6479 330.144 -366.099 135.154 -152.622 PRESSAVG: 43775000 -43.0141 23.6487 2.87252 23.6487 -15.9174 58.5199 2.87252 58.5199 -7.82547 GPRESSAVG: 43775000 -43.2794 24.0942 3.69325 25.2064 -16.2677 59.2222 5.43222 57.2779 -6.97849 TIMING: 43775000 CPU: 23419.7, 0.00886826/step Wall: 23419.7, 0.00886826/step, 15.3347 hours remaining, 3726.210938 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: 43775000 1818.7380 10285.9148 6896.9732 97.3989 -68032.4278 -492.6244 0.0000 0.0000 21962.4186 -27463.6087 310.3620 -49426.0273 -27288.6603 309.2005 -204.6260 -188.1029 312476.4739 -22.2523 -22.1752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43775000 WRITING COORDINATES TO DCD FILE AT STEP 43775000 WRITING COORDINATES TO RESTART FILE AT STEP 43775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43775500 220.499 152.464 -343.939 152.464 -50.3035 -209.337 -343.939 -209.337 -118.69 GPRESSURE: 43775500 202.978 344.709 -418.655 143.321 -82.4293 -200.172 -221.312 -100.748 -5.11814 PRESSAVG: 43775500 -15.7267 28.2493 -46.5222 28.2493 47.3536 9.6008 -46.5222 9.6008 3.22427 GPRESSAVG: 43775500 -16.4244 27.7675 -45.0561 27.6185 48.1197 10.8734 -46.8737 10.3587 1.91612 TIMING: 43775500 CPU: 23424.2, 0.00885736/step Wall: 23424.2, 0.00885736/step, 15.3146 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43775500 1852.3695 10191.2909 6836.8027 85.6902 -67910.7395 -524.7409 0.0000 0.0000 21745.7626 -27723.5644 307.3004 -49469.3270 -27550.2110 308.8733 17.1685 38.4768 311385.7409 11.6171 11.2038 PRESSURE: 43776000 608.758 -241.06 -201.649 -241.06 454.744 -28.2152 -201.649 -28.2152 93.6896 GPRESSURE: 43776000 496.428 -123.594 -233.522 -89.7905 390.933 -120.293 -95.667 -51.841 337.077 PRESSAVG: 43776000 29.067 57.5681 25.496 57.5681 15.5753 -26.4714 25.496 -26.4714 -9.12674 GPRESSAVG: 43776000 30.6253 55.5251 24.9379 58.8446 16.1916 -27.611 24.6282 -25.2927 -9.71025 TIMING: 43776000 CPU: 23428.6, 0.00888282/step Wall: 23428.6, 0.00888282/step, 15.3574 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43776000 1859.0765 10282.7973 6862.0776 87.2279 -67926.4191 -510.0593 0.0000 0.0000 21683.2185 -27662.0807 306.4165 -49345.2992 -27491.9532 307.4746 385.7305 408.1462 311150.3622 11.8385 12.3689 PRESSURE: 43776500 98.0537 -247.928 -295.515 -247.928 -182.855 -370.928 -295.515 -370.928 139.426 GPRESSURE: 43776500 88.5378 -311.156 -217.153 -284.36 -144.056 -318.065 -153.792 -237.996 232.547 PRESSAVG: 43776500 -74.1158 -42.3351 84.2916 -42.3351 31.7718 56.9999 84.2916 56.9999 -8.06203 GPRESSAVG: 43776500 -74.5211 -40.6751 84.0369 -43.3308 33.4359 57.8112 83.6073 58.1086 -9.64001 TIMING: 43776500 CPU: 23433, 0.00884914/step Wall: 23433, 0.00884914/step, 15.298 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43776500 1863.3497 10289.5765 6866.6108 80.9136 -67485.3280 -760.8673 0.0000 0.0000 22071.9282 -27073.8165 311.9096 -49145.7447 -26901.9921 309.5166 18.2081 59.0095 312755.2517 -16.8020 -16.9084 LDB: ============= START OF LOAD BALANCING ============== 23435 LDB: ============== END OF LOAD BALANCING =============== 23435 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23435 LDB: ============= START OF LOAD BALANCING ============== 23435.3 LDB: Largest compute 2616 load 0.039982 is 13.3% of average load 0.300451 LDB: Average compute 0.011316 is 3.8% of average load 0.300451 LDB: TIME 23435.3 LOAD: AVG 0.300451 MAX 0.331854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23435.3 LOAD: AVG 0.300451 MAX 0.331854 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23435.3 LOAD: AVG 0.300451 MAX 0.318447 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23435.3 LDB: =============== DONE WITH MIGRATION ================ 23435.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43777000 479.089 154.631 26.6232 154.631 370.242 -24.0462 26.6232 -24.0462 340.485 GPRESSURE: 43777000 380.954 334.401 -4.36254 341.372 525.034 30.7783 -88.6488 15.694 330.993 PRESSAVG: 43777000 -6.42502 65.6571 -36.4068 65.6571 26.9626 34.5321 -36.4068 34.5321 8.94636 GPRESSAVG: 43777000 -7.32927 64.4799 -38.0529 66.2774 26.3581 34.4842 -38.0362 32.6297 9.96563 TIMING: 43777000 CPU: 23437.5, 0.00889823/step Wall: 23437.5, 0.00889823/step, 15.3816 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43777000 1845.9500 10475.2017 6860.1018 86.1139 -67715.8738 -629.5022 0.0000 0.0000 22136.0601 -26941.9487 312.8158 -49078.0087 -26768.5114 311.1909 396.6055 412.3270 311319.5016 9.8280 9.6648 PRESSURE: 43777500 -453.195 -173.529 -218.622 -173.529 -114.436 323.577 -218.622 323.577 -70.1113 GPRESSURE: 43777500 -399.186 -167.041 -319.745 -163.107 -51.1704 144.686 -61.967 358.265 -125.885 PRESSAVG: 43777500 -74.7911 4.87636 5.49893 4.87636 56.4571 21.5032 5.49893 21.5032 2.30186 GPRESSAVG: 43777500 -74.6758 4.35684 6.32584 4.07136 56.2644 22.0058 8.04858 23.6003 1.79491 TIMING: 43777500 CPU: 23441.9, 0.00885825/step Wall: 23441.9, 0.00885825/step, 15.3112 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43777500 1853.0794 10437.1649 6840.8102 82.9722 -67773.7640 -600.9260 0.0000 0.0000 22039.3863 -27121.2770 311.4497 -49160.6634 -26949.2239 311.1879 -212.5805 -192.0804 312435.6998 -5.3440 -5.5388 PRESSURE: 43778000 84.2182 -45.4494 -510.335 -45.4494 102.464 -63.2727 -510.335 -63.2727 266.191 GPRESSURE: 43778000 139.863 91.8685 -455.826 -235.522 64.0121 -153.991 -84.9021 11.3925 306.424 PRESSAVG: 43778000 -5.28063 -29.9431 -39.5591 -29.9431 22.6744 -13.3241 -39.5591 -13.3241 26.2677 GPRESSAVG: 43778000 -3.37171 -28.9261 -38.6425 -28.3774 23.345 -13.2776 -37.3635 -14.522 28.1399 TIMING: 43778000 CPU: 23446.4, 0.00892612/step Wall: 23446.4, 0.00892612/step, 15.4273 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43778000 1885.2961 10289.0502 6816.1474 99.8166 -67680.3748 -577.2443 0.0000 0.0000 22011.8976 -27155.4111 311.0612 -49167.3087 -26982.3242 310.9155 150.9577 170.0996 310482.8302 14.5538 16.0377 LDB: ============= START OF LOAD BALANCING ============== 23449.2 LDB: ============== END OF LOAD BALANCING =============== 23449.2 LDB: =============== DONE WITH MIGRATION ================ 23449.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23449.6 LDB: Largest compute 101 load 0.039561 is 13.1% of average load 0.301137 LDB: Average compute 0.011394 is 3.8% of average load 0.301137 LDB: TIME 23449.6 LOAD: AVG 0.301137 MAX 0.326988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23449.6 LOAD: AVG 0.301137 MAX 0.326988 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23449.6 LOAD: AVG 0.301137 MAX 0.318489 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23449.6 LDB: =============== DONE WITH MIGRATION ================ 23449.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43778500 81.2561 57.7809 68.4847 57.7809 -891.93 -35.5971 68.4847 -35.5971 254.779 GPRESSURE: 43778500 51.1909 72.0803 -11.9154 41.3317 -767.328 46.1749 334.051 7.30814 223.136 PRESSAVG: 43778500 27.3479 -69.5387 -37.8764 -69.5387 25.9034 -12.2244 -37.8764 -12.2244 29.8386 GPRESSAVG: 43778500 26.9999 -72.6413 -38.5007 -69.8905 28.1487 -13.3282 -36.2779 -13.8117 28.0842 TIMING: 43778500 CPU: 23450.8, 0.00887895/step Wall: 23450.8, 0.00887895/step, 15.3446 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43778500 1848.7160 10318.7458 6931.9037 84.0477 -67990.3191 -530.9451 0.0000 0.0000 22037.7513 -27300.0998 311.4266 -49337.8510 -27128.5661 310.5575 -185.2983 -164.3337 310936.6735 27.6966 27.7443 PRESSURE: 43779000 -188.488 132.377 -91.5968 132.377 -300.967 200.799 -91.5968 200.799 116.604 GPRESSURE: 43779000 -57.3652 -2.47243 -151.755 233.028 -271.11 162.472 -4.84454 156.588 -0.716277 PRESSAVG: 43779000 52.8544 38.6141 20.7445 38.6141 -19.2564 8.88156 20.7445 8.88156 -30.7857 GPRESSAVG: 43779000 52.0382 40.557 20.617 39.6122 -19.4056 11.4892 20.7938 8.32901 -30.8043 TIMING: 43779000 CPU: 23455.3, 0.00892314/step Wall: 23455.3, 0.00892314/step, 15.4197 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43779000 1871.7212 10361.2377 6877.4900 89.3320 -67722.4446 -801.1499 0.0000 0.0000 21796.1721 -27527.6414 308.0127 -49323.8136 -27354.7978 310.2074 -124.2838 -109.7305 312039.8936 0.9374 0.6094 PRESSURE: 43779500 249.508 -263.649 414.896 -263.649 213.976 -345.115 414.896 -345.115 825.219 GPRESSURE: 43779500 296.103 -81.8797 356.331 -369.317 289.127 -354.717 231.766 -74.1657 739.691 PRESSAVG: 43779500 -17.0573 -36.9697 -16.0343 -36.9697 14.1604 24.032 -16.0343 24.032 16.0287 GPRESSAVG: 43779500 -17.9361 -37.4027 -13.2499 -37.3283 15.0833 23.0611 -14.0371 25.13 14.8045 TIMING: 43779500 CPU: 23459.7, 0.00893577/step Wall: 23459.7, 0.00893577/step, 15.4403 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43779500 1869.4300 10365.2458 6911.2017 83.7097 -67923.1762 -492.7792 0.0000 0.0000 21766.3149 -27420.0533 307.5908 -49186.3682 -27258.1753 309.6402 429.5677 441.6403 310808.0315 4.3773 3.9839 LDB: ============= START OF LOAD BALANCING ============== 23463.5 LDB: ============== END OF LOAD BALANCING =============== 23463.5 LDB: =============== DONE WITH MIGRATION ================ 23463.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23463.8 LDB: Largest compute 90 load 0.036694 is 12.1% of average load 0.302279 LDB: Average compute 0.011383 is 3.8% of average load 0.302279 LDB: TIME 23463.8 LOAD: AVG 0.302279 MAX 0.330604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23463.8 LOAD: AVG 0.302279 MAX 0.330604 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23463.8 LOAD: AVG 0.302279 MAX 0.319385 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23463.8 LDB: =============== DONE WITH MIGRATION ================ 23463.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43780000 424.521 159.57 179.653 159.57 -9.70095 -380.926 179.653 -380.926 -274.973 GPRESSURE: 43780000 296.183 122.38 194.832 174.365 201.675 -462.154 35.1096 -384.241 -249.219 PRESSAVG: 43780000 -27.4024 -30.6901 6.00873 -30.6901 -1.10818 -2.99221 6.00873 -2.99221 -7.26071 GPRESSAVG: 43780000 -26.178 -28.455 6.33735 -33.2583 -1.56 -5.0651 7.65514 -1.76277 -6.73502 TIMING: 43780000 CPU: 23464.2, 0.00891444/step Wall: 23464.2, 0.00891444/step, 15.4022 hours remaining, 3726.210938 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: 43780000 1863.0025 10378.5528 6808.5489 92.6231 -67829.8766 -615.3400 0.0000 0.0000 21924.5922 -27377.8970 309.8275 -49302.4893 -27208.5838 311.0860 46.6158 82.8797 310550.8591 -11.9238 -11.4910 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43780000 WRITING COORDINATES TO DCD FILE AT STEP 43780000 WRITING COORDINATES TO RESTART FILE AT STEP 43780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43780500 159.047 11.1542 398.434 11.1542 392.92 91.0316 398.434 91.0316 258.771 GPRESSURE: 43780500 114.885 15.7625 312.118 -176.683 370.871 -9.35744 359.701 -82.3376 309.962 PRESSAVG: 43780500 -25.8361 -43.9863 -8.56275 -43.9863 -1.92568 -29.0609 -8.56275 -29.0609 31.6449 GPRESSAVG: 43780500 -25.5885 -44.6516 -8.88252 -41.8777 -1.14629 -30.6703 -8.28898 -26.7335 31.0562 TIMING: 43780500 CPU: 23468.7, 0.00890329/step Wall: 23468.7, 0.00890329/step, 15.3817 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43780500 1901.9367 10222.7094 6866.9249 70.3116 -67704.0810 -699.6120 0.0000 0.0000 22075.6967 -27266.1137 311.9628 -49341.8104 -27089.2521 311.0276 270.2459 265.2394 311210.2542 1.2944 1.4405 PRESSURE: 43781000 -78.8172 433.258 -325.357 433.258 -929.947 307.357 -325.357 307.357 -543.535 GPRESSURE: 43781000 -75.6387 506.565 -208.179 365.352 -662.406 328.084 -173.693 175.273 -678.441 PRESSAVG: 43781000 26.8459 -55.6708 69.0326 -55.6708 20.667 -4.43074 69.0326 -4.43074 7.4675 GPRESSAVG: 43781000 28.1383 -53.2895 69.0253 -55.8895 20.2427 -3.18809 69.3513 -4.92131 7.89258 TIMING: 43781000 CPU: 23473.1, 0.00890116/step Wall: 23473.1, 0.00890116/step, 15.3768 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43781000 1856.8645 10302.7139 6845.8482 92.0422 -67552.9027 -769.3740 0.0000 0.0000 21949.9171 -27274.8907 310.1854 -49224.8078 -27097.0562 310.9050 -517.4329 -472.1621 311361.2871 18.3268 18.7579 LDB: ============= START OF LOAD BALANCING ============== 23477.7 LDB: ============== END OF LOAD BALANCING =============== 23477.7 LDB: =============== DONE WITH MIGRATION ================ 23477.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23478.1 LDB: Largest compute 2600 load 0.038162 is 12.7% of average load 0.300466 LDB: Average compute 0.011342 is 3.8% of average load 0.300466 LDB: TIME 23478.1 LOAD: AVG 0.300466 MAX 0.322199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23478.1 LOAD: AVG 0.300466 MAX 0.322199 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23478.1 LOAD: AVG 0.300466 MAX 0.31847 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23478.1 LDB: =============== DONE WITH MIGRATION ================ 23478.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43781500 -251.932 -94.3855 -206.771 -94.3855 219.919 349.297 -206.771 349.297 429.477 GPRESSURE: 43781500 -100.953 -73.7638 -194.426 -39.4855 230.321 193.805 -253.411 402.332 303.412 PRESSAVG: 43781500 -4.30016 -30.0564 22.2192 -30.0564 30.4559 10.6824 22.2192 10.6824 3.76848 GPRESSAVG: 43781500 -2.68706 -29.178 23.1252 -29.366 27.508 10.7076 22.6959 14.3081 2.59506 TIMING: 43781500 CPU: 23477.5, 0.00888457/step Wall: 23477.5, 0.00888457/step, 15.3469 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43781500 1816.3019 10373.5202 6893.0985 81.9328 -67895.9916 -466.0492 0.0000 0.0000 21813.3981 -27383.7894 308.2561 -49197.1875 -27215.1663 310.7268 132.4881 144.2600 311745.6388 9.9747 9.1387 PRESSURE: 43782000 -583.371 207.61 158.126 207.61 -454.621 -278.265 158.126 -278.265 195.43 GPRESSURE: 43782000 -388.912 85.7598 73.1293 252.479 -530.631 -155.582 214.624 -152.714 182.693 PRESSAVG: 43782000 -16.8651 -7.69249 -54.6441 -7.69249 28.2246 21.6982 -54.6441 21.6982 -6.16459 GPRESSAVG: 43782000 -15.9091 -7.7501 -52.096 -7.90381 29.1202 22.4263 -56.1067 20.0169 -5.50845 TIMING: 43782000 CPU: 23482, 0.00892858/step Wall: 23482, 0.00892858/step, 15.4216 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43782000 1922.4149 10388.0745 6860.4922 84.2114 -67982.8190 -586.2592 0.0000 0.0000 21929.2297 -27384.6555 309.8930 -49313.8852 -27213.9207 309.8948 -280.8543 -245.6165 311730.8592 1.7316 2.5675 PRESSURE: 43782500 -60.1899 231.54 -511.559 231.54 -21.1936 -164.798 -511.559 -164.798 330.587 GPRESSURE: 43782500 -11.5983 247.305 -454.755 305.611 105.906 -235.691 -582.985 -199.565 186.057 PRESSAVG: 43782500 -37.703 -3.59283 -57.8383 -3.59283 22.9315 6.97818 -57.8383 6.97818 8.44622 GPRESSAVG: 43782500 -37.8915 -1.64543 -57.9084 -5.32041 24.2001 4.32092 -58.2112 7.50835 8.91407 TIMING: 43782500 CPU: 23486.5, 0.0089536/step Wall: 23486.5, 0.00895359/step, 15.4636 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43782500 1903.5117 10376.6618 6834.5998 72.3248 -68067.2559 -488.0850 0.0000 0.0000 21842.2545 -27525.9883 308.6639 -49368.2428 -27346.1043 309.5779 83.0680 93.4550 311850.3324 -2.1084 -1.5924 LDB: ============= START OF LOAD BALANCING ============== 23492 LDB: ============== END OF LOAD BALANCING =============== 23492 LDB: =============== DONE WITH MIGRATION ================ 23492 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23492.4 LDB: Largest compute 2493 load 0.038189 is 12.7% of average load 0.301872 LDB: Average compute 0.011373 is 3.8% of average load 0.301872 LDB: TIME 23492.4 LOAD: AVG 0.301872 MAX 0.328796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23492.4 LOAD: AVG 0.301872 MAX 0.328796 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23492.4 LOAD: AVG 0.301872 MAX 0.319778 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23492.4 LDB: =============== DONE WITH MIGRATION ================ 23492.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43783000 -845.37 12.1866 394.891 12.1866 -317.113 297.152 394.891 297.152 -668.044 GPRESSURE: 43783000 -861.658 143.547 415.63 67.2224 -228.723 332.481 294.143 88.8232 -638.632 PRESSAVG: 43783000 -9.22752 19.1803 -27.0107 19.1803 32.9989 49.0808 -27.0107 49.0808 3.52313 GPRESSAVG: 43783000 -9.61236 20.3432 -27.1296 20.6827 33.0332 49.9744 -25.8458 48.3372 3.44176 TIMING: 43783000 CPU: 23491, 0.00900692/step Wall: 23491, 0.00900692/step, 15.5545 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43783000 1909.1647 10426.5091 6779.8916 95.2994 -67616.0577 -808.0426 0.0000 0.0000 21909.1944 -27304.0412 309.6099 -49213.2356 -27140.0499 310.3618 -610.1758 -576.3379 311032.0717 9.0982 8.9542 PRESSURE: 43783500 -343.073 22.3174 -59.4544 22.3174 305.814 -141.561 -59.4544 -141.561 473.81 GPRESSURE: 43783500 -145.079 81.1924 -102.828 29.3589 355.031 -229.324 10.308 -121.093 300.365 PRESSAVG: 43783500 -34.897 -15.028 -16.8565 -15.028 40.7084 22.6466 -16.8565 22.6466 -8.35568 GPRESSAVG: 43783500 -35.9068 -14.5201 -16.7958 -15.8076 41.3193 23.1151 -14.7535 25.8501 -6.36043 TIMING: 43783500 CPU: 23495.5, 0.00902094/step Wall: 23495.5, 0.00902094/step, 15.5774 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43783500 1898.8712 10378.8200 6852.4094 85.1948 -68026.1507 -610.7892 0.0000 0.0000 21985.5644 -27436.0801 310.6891 -49421.6445 -27262.0409 310.1166 145.5170 170.1059 309845.4206 -0.8481 -0.3160 PRESSURE: 43784000 425.496 -103.333 123.178 -103.333 618.632 247.973 123.178 247.973 451.109 GPRESSURE: 43784000 446.001 31.2927 101.58 -110.637 636.241 277.853 -93.4221 95.8061 416.634 PRESSAVG: 43784000 22.5814 -35.0822 7.24969 -35.0822 41.4214 -10.1943 7.24969 -10.1943 -21.2378 GPRESSAVG: 43784000 20.4754 -37.7218 9.35949 -36.79 43.2864 -8.94364 6.23265 -11.3382 -21.7476 TIMING: 43784000 CPU: 23500, 0.00902535/step Wall: 23500, 0.00902535/step, 15.5838 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43784000 1875.1929 10360.8554 6933.3448 84.3178 -68029.8871 -433.0527 0.0000 0.0000 22207.2129 -27002.0160 313.8213 -49209.2289 -26835.8609 310.7389 498.4125 499.6253 309766.3125 14.2550 14.0047 PRESSURE: 43784500 -57.8708 232.685 201.286 232.685 -144.78 -151.733 201.286 -151.733 -282.859 GPRESSURE: 43784500 62.4863 202.796 258.339 272.25 -97.312 -84.0258 95.9142 -52.6637 -301.675 PRESSAVG: 43784500 -1.47753 26.111 5.26152 26.111 72.4858 -5.0784 5.26152 -5.0784 13.5689 GPRESSAVG: 43784500 -0.634458 26.0576 3.83586 24.5614 71.5871 -7.21853 7.30117 -3.09239 14.6559 TIMING: 43784500 CPU: 23504.5, 0.00901872/step Wall: 23504.5, 0.00901872/step, 15.5711 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43784500 1910.9611 10355.6591 6911.5837 61.4122 -67711.7212 -632.8594 0.0000 0.0000 21938.7476 -27166.2169 310.0275 -49104.9645 -26994.1272 312.0133 -161.8368 -112.1668 311305.9472 28.1924 28.5362 LDB: ============= START OF LOAD BALANCING ============== 23506.5 LDB: ============== END OF LOAD BALANCING =============== 23506.5 LDB: =============== DONE WITH MIGRATION ================ 23506.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23506.8 LDB: Largest compute 2616 load 0.039770 is 13.2% of average load 0.301303 LDB: Average compute 0.011358 is 3.8% of average load 0.301303 LDB: TIME 23506.8 LOAD: AVG 0.301303 MAX 0.326602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23506.8 LOAD: AVG 0.301303 MAX 0.326602 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23506.8 LOAD: AVG 0.301303 MAX 0.319248 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23506.8 LDB: =============== DONE WITH MIGRATION ================ 23506.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43785000 WRITING COORDINATES TO RESTART FILE AT STEP 43785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43785000 96.943 297.938 9.57806 297.938 27.2388 -114.093 9.57806 -114.093 -7.47982 GPRESSURE: 43785000 153.275 207.891 -9.76503 191.828 -74.9076 -162.033 260.05 -197.496 70.5372 PRESSAVG: 43785000 -28.5167 -19.3282 -39.885 -19.3282 66.4684 49.4537 -39.885 49.4537 11.6562 GPRESSAVG: 43785000 -28.5262 -18.3241 -37.4047 -17.4596 66.4142 52.4266 -40.7995 48.116 14.1635 TIMING: 43785000 CPU: 23509, 0.00900179/step Wall: 23509, 0.00900179/step, 15.5406 hours remaining, 3726.210938 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: 43785000 1875.5975 10439.0218 6882.1624 90.6954 -67924.8005 -538.0140 0.0000 0.0000 22003.2240 -27172.1134 310.9387 -49175.3374 -26993.8202 311.0560 38.9007 49.6348 310694.7056 16.5359 17.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43785000 PRESSURE: 43785500 -811.135 175.368 -1.04249 175.368 -15.2256 -180.102 -1.04249 -180.102 -611.808 GPRESSURE: 43785500 -720.783 255.351 71.1568 363.631 -33.5624 -311.517 -201.734 -82.6157 -686.73 PRESSAVG: 43785500 14.6499 -66.0733 -4.04701 -66.0733 -73.7796 -10.936 -4.04701 -10.936 -9.67001 GPRESSAVG: 43785500 15.7875 -68.0962 -3.48248 -62.2643 -73.9439 -12.5643 -5.61473 -13.1821 -9.9337 TIMING: 43785500 CPU: 23513.5, 0.00893859/step Wall: 23513.5, 0.00893859/step, 15.4302 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43785500 1892.1203 10228.2617 6877.0859 83.0462 -67624.7098 -737.9002 0.0000 0.0000 21861.3952 -27420.7007 308.9344 -49282.0959 -27243.1202 310.0836 -479.3894 -480.3585 311636.5087 -22.9332 -22.6967 PRESSURE: 43786000 -163.195 72.1969 266.485 72.1969 72.1166 230.158 266.485 230.158 -175.043 GPRESSURE: 43786000 -151.012 -23.3518 170 174.048 105.87 284.462 324.441 176.581 -222.078 PRESSAVG: 43786000 38.3714 -56.982 14.4937 -56.982 -15.094 -3.272 14.4937 -3.272 7.56027 GPRESSAVG: 43786000 37.7239 -58.4199 11.8934 -57.542 -13.9272 -1.82599 16.3165 -3.70701 8.14296 TIMING: 43786000 CPU: 23518, 0.00900956/step Wall: 23518, 0.00900956/step, 15.5515 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43786000 1932.1007 10365.1531 6878.4854 78.8462 -67950.9631 -658.7146 0.0000 0.0000 21719.6076 -27635.4847 306.9307 -49355.0923 -27464.1346 309.2212 -88.7073 -89.0736 310709.8007 10.2792 10.6466 LDB: ============= START OF LOAD BALANCING ============== 23520.8 LDB: ============== END OF LOAD BALANCING =============== 23520.8 LDB: =============== DONE WITH MIGRATION ================ 23520.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23521.2 LDB: Largest compute 2616 load 0.038045 is 12.6% of average load 0.302189 LDB: Average compute 0.011400 is 3.8% of average load 0.302189 LDB: TIME 23521.2 LOAD: AVG 0.302189 MAX 0.324935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23521.2 LOAD: AVG 0.302189 MAX 0.324935 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23521.2 LOAD: AVG 0.302189 MAX 0.320099 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23521.2 LDB: =============== DONE WITH MIGRATION ================ 23521.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43786500 404.108 -243.177 269.759 -243.177 -126.981 10.4616 269.759 10.4616 465.216 GPRESSURE: 43786500 463.614 -172.373 207.56 -171.546 -137.415 -2.73691 120.99 166.014 499.73 PRESSAVG: 43786500 70.1228 -53.6745 41.7928 -53.6745 -47.4141 32.2564 41.7928 32.2564 13.7431 GPRESSAVG: 43786500 70.025 -55.6208 43.1199 -54.2748 -47.7835 32.1609 40.0882 33.1504 16.8061 TIMING: 43786500 CPU: 23522.5, 0.00899501/step Wall: 23522.5, 0.00899501/step, 15.5251 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43786500 1800.7055 10363.6614 6808.1266 70.6647 -68000.5107 -508.6194 0.0000 0.0000 21887.8208 -27578.1510 309.3078 -49465.9718 -27409.9587 309.1826 247.4476 275.3094 310382.1889 12.1506 13.0158 PRESSURE: 43787000 -143.013 127.224 -191.723 127.224 -24.9242 282.129 -191.723 282.129 -138.828 GPRESSURE: 43787000 -113.29 -12.0262 -192.223 265.317 -127.51 230.81 -114.574 175.381 -82.8735 PRESSAVG: 43787000 16.7369 -76.7457 14.5445 -76.7457 -12.4096 62.4033 14.5445 62.4033 -29.6011 GPRESSAVG: 43787000 18.0401 -76.4146 15.0383 -75.6082 -13.2992 61.6738 15.0687 62.6903 -28.5796 TIMING: 43787000 CPU: 23527, 0.00891845/step Wall: 23527, 0.00891845/step, 15.3918 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43787000 1856.3007 10179.3508 6920.6416 81.3722 -67706.1729 -643.7688 0.0000 0.0000 21904.1964 -27408.0801 309.5393 -49312.2764 -27232.9525 309.3816 -102.2551 -107.8914 311484.6612 -8.4246 -7.9462 PRESSURE: 43787500 -61.8128 298.922 -43.7209 298.922 -536.277 -291.081 -43.7209 -291.081 -421.271 GPRESSURE: 43787500 -97.1114 164.023 117.195 418.601 -516.046 -210.811 -68.669 -356.498 -322.492 PRESSAVG: 43787500 14.8752 -48.8203 47.5975 -48.8203 -24.1227 8.13698 47.5975 8.13698 7.85496 GPRESSAVG: 43787500 16.8574 -48.6581 47.3359 -48.6297 -25.5969 9.11109 45.148 8.45869 7.08561 TIMING: 43787500 CPU: 23531.5, 0.0090381/step Wall: 23531.5, 0.0090381/step, 15.597 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43787500 1882.0523 10300.7693 6862.3979 76.1983 -67571.4883 -885.7093 0.0000 0.0000 21941.0729 -27394.7069 310.0604 -49335.7798 -27224.4396 310.3400 -339.7869 -311.8831 311588.3679 -0.4642 -0.5513 LDB: ============= START OF LOAD BALANCING ============== 23535.2 LDB: ============== END OF LOAD BALANCING =============== 23535.2 LDB: =============== DONE WITH MIGRATION ================ 23535.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23535.6 LDB: Largest compute 123 load 0.037635 is 12.5% of average load 0.300874 LDB: Average compute 0.011370 is 3.8% of average load 0.300874 LDB: TIME 23535.6 LOAD: AVG 0.300874 MAX 0.326463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23535.6 LOAD: AVG 0.300874 MAX 0.326463 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23535.6 LOAD: AVG 0.300874 MAX 0.318729 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23535.6 LDB: =============== DONE WITH MIGRATION ================ 23535.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43788000 -180.309 -13.88 45.4586 -13.88 320.955 -55.3778 45.4586 -55.3778 197.431 GPRESSURE: 43788000 -101.571 153.494 -5.78981 121.239 183.047 56.6063 43.5834 -90.0197 307.978 PRESSAVG: 43788000 22.725 -38.8638 -11.8603 -38.8638 17.1895 -29.9829 -11.8603 -29.9829 15.7824 GPRESSAVG: 43788000 23.1863 -37.1496 -10.4779 -41.2905 17.521 -29.2211 -13.8216 -28.7928 17.6052 TIMING: 43788000 CPU: 23536, 0.00906559/step Wall: 23536, 0.00906559/step, 15.6432 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43788000 1872.2488 10353.2747 6842.1587 86.1145 -67633.6073 -720.5929 0.0000 0.0000 22154.7752 -27045.6282 313.0803 -49200.4034 -26873.8354 310.0376 112.6924 129.8181 310066.9663 18.5656 19.4375 PRESSURE: 43788500 -715.514 245.573 291.81 245.573 60.7411 194.922 291.81 194.922 -652.448 GPRESSURE: 43788500 -623.278 74.6368 346.672 47.52 -28.5533 335.415 229.479 154.826 -607.637 PRESSAVG: 43788500 -3.06723 -76.5907 -38.6001 -76.5907 -26.1928 -3.07294 -38.6001 -3.07294 5.0567 GPRESSAVG: 43788500 -2.5032 -76.252 -40.2867 -77.7706 -26.6592 -3.77972 -40.1415 -1.45928 3.63575 TIMING: 43788500 CPU: 23540.4, 0.00888862/step Wall: 23540.4, 0.00888862/step, 15.3366 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43788500 1865.7152 10486.4278 6890.5405 77.7640 -67569.3927 -751.9944 0.0000 0.0000 22188.1863 -26812.7533 313.5525 -49000.9396 -26644.0082 311.6760 -435.7402 -419.8230 311547.5627 -8.0678 -8.5089 PRESSURE: 43789000 113.465 -85.4702 -136.2 -85.4702 216.805 -100.403 -136.2 -100.403 246.77 GPRESSURE: 43789000 22.9212 77.0498 -90.7405 32.7589 322.642 -75.4694 -154.29 -158.68 343.95 PRESSAVG: 43789000 67.6768 -103.234 37.0756 -103.234 -22.5698 -26.9913 37.0756 -26.9913 -4.23574 GPRESSAVG: 43789000 69.0389 -103.795 37.4 -102.561 -22.4641 -25.0477 39.7157 -27.6479 -2.77479 TIMING: 43789000 CPU: 23544.9, 0.0088542/step Wall: 23544.9, 0.00885419/step, 15.2759 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43789000 1878.8218 10290.7443 6863.3521 74.2100 -67872.6330 -575.8404 0.0000 0.0000 22205.9864 -27135.3588 313.8040 -49341.3452 -26962.2893 312.4575 192.3465 229.8378 310631.4229 13.6237 14.6000 LDB: ============= START OF LOAD BALANCING ============== 23549.5 LDB: ============== END OF LOAD BALANCING =============== 23549.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23549.5 LDB: ============= START OF LOAD BALANCING ============== 23549.8 LDB: Largest compute 2616 load 0.037265 is 12.4% of average load 0.300821 LDB: Average compute 0.011349 is 3.8% of average load 0.300821 LDB: TIME 23549.8 LOAD: AVG 0.300821 MAX 0.324632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23549.8 LOAD: AVG 0.300821 MAX 0.324632 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23549.8 LOAD: AVG 0.300821 MAX 0.31866 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23549.8 LDB: =============== DONE WITH MIGRATION ================ 23549.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43789500 688.377 -176.995 62.98 -176.995 785.384 457.654 62.98 457.654 1071.63 GPRESSURE: 43789500 862.149 -167.693 36.7596 -72.0866 770.533 611.384 193.403 485.958 999.081 PRESSAVG: 43789500 3.00972 -81.5916 -7.2798 -81.5916 -55.9194 13.5931 -7.2798 13.5931 -11.3987 GPRESSAVG: 43789500 5.92383 -80.3654 -5.78598 -82.1356 -56.7189 14.5071 -6.77472 13.1634 -11.7445 TIMING: 43789500 CPU: 23549.3, 0.00889514/step Wall: 23549.3, 0.00889515/step, 15.3454 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43789500 1837.5107 10209.3744 6865.3442 94.3248 -67782.9951 -427.5477 0.0000 0.0000 21882.5181 -27321.4705 309.2329 -49203.9886 -27143.9193 309.8179 848.4631 877.2544 311190.0440 -21.4361 -20.8465 PRESSURE: 43790000 -743.464 -417.157 37.7246 -417.157 -247.779 128.961 37.7246 128.961 -182.446 GPRESSURE: 43790000 -667.259 -532.794 175.365 -433.949 -252.924 202.864 -138.61 82.4015 -158.731 PRESSAVG: 43790000 83.8064 -56.2953 -27.7845 -56.2953 -52.477 0.374853 -27.7845 0.374853 -18.6352 GPRESSAVG: 43790000 82.4389 -55.9612 -27.6922 -56.8356 -51.8397 -0.92281 -27.0664 -0.458021 -17.876 TIMING: 43790000 CPU: 23553.8, 0.00888904/step Wall: 23553.8, 0.00888904/step, 15.3336 hours remaining, 3726.210938 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: 43790000 1974.7892 10394.0061 6855.3962 71.9811 -67873.0254 -480.9085 0.0000 0.0000 21677.5038 -27380.2574 306.3358 -49057.7612 -27210.0167 310.1409 -391.2298 -359.6381 310854.9490 4.2314 4.2411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43790000 WRITING COORDINATES TO DCD FILE AT STEP 43790000 WRITING COORDINATES TO RESTART FILE AT STEP 43790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43790500 256.097 -157.693 188.062 -157.693 180.526 103.791 188.062 103.791 46.4528 GPRESSURE: 43790500 414.785 -25.6956 153.953 -5.18471 13.1057 84.8692 155.93 -13.685 88.5939 PRESSAVG: 43790500 -14.5548 -4.74369 -5.99003 -4.74369 18.7775 -2.02572 -5.99003 -2.02572 16.8468 GPRESSAVG: 43790500 -14.5684 -2.18933 -7.01833 -6.78634 18.3662 -0.769016 -7.52862 -3.36156 17.6849 TIMING: 43790500 CPU: 23558.2, 0.00886791/step Wall: 23558.2, 0.00886791/step, 15.2959 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43790500 1872.7660 10411.5943 6848.4373 80.8911 -68045.5204 -508.5180 0.0000 0.0000 22038.0074 -27302.3423 311.4302 -49340.3497 -27133.1678 309.8995 161.0253 172.1616 310312.5747 7.0232 7.1609 LDB: ============= START OF LOAD BALANCING ============== 23563.7 LDB: ============== END OF LOAD BALANCING =============== 23563.7 LDB: =============== DONE WITH MIGRATION ================ 23563.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23564 LDB: Largest compute 2512 load 0.037611 is 12.5% of average load 0.300278 LDB: Average compute 0.011342 is 3.8% of average load 0.300278 LDB: TIME 23564 LOAD: AVG 0.300278 MAX 0.334847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23564 LOAD: AVG 0.300278 MAX 0.334847 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23564 LOAD: AVG 0.300278 MAX 0.317669 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23564 LDB: =============== DONE WITH MIGRATION ================ 23564 Info: useSync: 1 useProxySync: 0 PRESSURE: 43791000 -757.2 -32.118 238.839 -32.118 -493.899 -117.98 238.839 -117.98 127.381 GPRESSURE: 43791000 -739.707 -84.4226 212.484 -52.3157 -522.313 -189.087 150.817 -95.5828 221.69 PRESSAVG: 43791000 -39.3849 -20.4881 -1.06349 -20.4881 -3.68117 5.02484 -1.06349 5.02484 17.8299 GPRESSAVG: 43791000 -39.9727 -19.9014 0.185646 -19.6534 -3.14817 4.03335 0.271255 7.11904 18.1244 TIMING: 43791000 CPU: 23562.6, 0.00885929/step Wall: 23562.6, 0.00885929/step, 15.2798 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43791000 1898.9828 10439.9713 6905.1867 88.3729 -67462.4477 -908.4240 0.0000 0.0000 22029.9828 -27008.3753 311.3168 -49038.3581 -26835.3332 310.5058 -374.5726 -346.7766 312164.5528 -8.4121 -8.3322 PRESSURE: 43791500 -323.523 -42.1333 278.029 -42.1333 -197.818 -293.014 278.029 -293.014 120.19 GPRESSURE: 43791500 -367.843 146.71 213.506 -53.0835 -78.2819 -304.015 381.988 -227.483 48.9968 PRESSAVG: 43791500 27.4918 -34.7724 11.2888 -34.7724 -1.07815 -14.0484 11.2888 -14.0484 -9.31166 GPRESSAVG: 43791500 27.1353 -35.8735 10.2352 -31.591 -0.497278 -15.2609 12.4397 -13.8752 -10.5186 TIMING: 43791500 CPU: 23567, 0.00883423/step Wall: 23567, 0.00883423/step, 15.2354 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43791500 1905.7223 10520.9567 6788.3462 89.1363 -67683.0514 -696.3869 0.0000 0.0000 21964.7035 -27110.5734 310.3943 -49075.2769 -26944.6066 311.5341 -133.7170 -132.3760 312472.0374 5.7007 5.3731 PRESSURE: 43792000 -87.9163 -49.0572 -370.471 -49.0572 -364.672 -325.515 -370.471 -325.515 -703.062 GPRESSURE: 43792000 -192.88 -271.495 -163.992 57.8823 -351.026 -398.604 -512.196 -162.584 -504.564 PRESSAVG: 43792000 34.0841 -98.9127 -38.8718 -98.9127 26.2029 -12.9633 -38.8718 -12.9633 -7.83527 GPRESSAVG: 43792000 32.8721 -98.936 -38.6932 -99.5327 25.5289 -12.0522 -38.5194 -12.4812 -6.2316 TIMING: 43792000 CPU: 23571.5, 0.00889574/step Wall: 23571.5, 0.00889574/step, 15.3402 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43792000 1827.9035 10418.3956 6823.7613 85.4394 -67689.6699 -780.6975 0.0000 0.0000 21931.4176 -27383.4500 309.9239 -49314.8677 -27215.0703 310.5268 -385.2167 -349.4899 311529.1622 17.4839 17.3898 PRESSURE: 43792500 251.594 76.5448 82.2573 76.5448 98.6905 -350.611 82.2573 -350.611 455.475 GPRESSURE: 43792500 401.431 -135.704 -108.301 -112.971 91.9531 -461.586 13.4656 -304.839 389.697 PRESSAVG: 43792500 -7.60742 -23.1831 14.4486 -23.1831 -21.7236 -11.3619 14.4486 -11.3619 -32.5318 GPRESSAVG: 43792500 -7.6355 -21.7658 14.6485 -23.9049 -22.1185 -9.02831 16.3328 -15.6561 -31.7784 TIMING: 43792500 CPU: 23575.9, 0.00889632/step Wall: 23575.9, 0.00889632/step, 15.34 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43792500 1848.7471 10275.3531 6906.5728 88.3041 -67952.5711 -602.2603 0.0000 0.0000 21895.3565 -27540.4978 309.4143 -49435.8543 -27371.5440 308.7970 268.5864 294.3603 310486.3938 -20.6209 -20.5108 LDB: ============= START OF LOAD BALANCING ============== 23577.9 LDB: ============== END OF LOAD BALANCING =============== 23577.9 LDB: =============== DONE WITH MIGRATION ================ 23577.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23578.3 LDB: Largest compute 2484 load 0.036454 is 12.1% of average load 0.302389 LDB: Average compute 0.011410 is 3.8% of average load 0.302389 LDB: TIME 23578.3 LOAD: AVG 0.302389 MAX 0.329173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23578.3 LOAD: AVG 0.302389 MAX 0.329173 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23578.3 LOAD: AVG 0.302389 MAX 0.319992 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23578.3 LDB: =============== DONE WITH MIGRATION ================ 23578.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43793000 -385.829 87.961 332.149 87.961 -501.36 -159.845 332.149 -159.845 -57.4513 GPRESSURE: 43793000 -303.365 -37.4512 281.472 -5.16401 -433.818 -80.262 267.504 -265.038 -89.0745 PRESSAVG: 43793000 28.6291 -119.249 50.3911 -119.249 -6.64234 -29.9673 50.3911 -29.9673 36.3358 GPRESSAVG: 43793000 28.0958 -117.984 52.0036 -120.436 -7.21222 -29.2899 47.9273 -27.918 35.9148 TIMING: 43793000 CPU: 23580.4, 0.00890352/step Wall: 23580.4, 0.00890352/step, 15.3511 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43793000 1856.7423 10331.9770 6847.7603 72.2641 -67752.4816 -695.1449 0.0000 0.0000 21762.7064 -27576.1764 307.5398 -49338.8829 -27402.0982 308.8864 -314.8800 -275.4190 310156.1283 19.4409 18.9328 PRESSURE: 43793500 -18.3125 289.065 43.9557 289.065 55.0303 20.7168 43.9557 20.7168 -246.038 GPRESSURE: 43793500 45.4362 293.719 68.9738 72.4873 29.2312 62.305 39.6069 122.406 -280.646 PRESSAVG: 43793500 -38.8892 -34.5369 -21.0904 -34.5369 42.7019 78.2568 -21.0904 78.2568 -9.4692 GPRESSAVG: 43793500 -37.9495 -34.2513 -20.1016 -31.3375 42.0609 77.2006 -21.6459 76.7862 -11.1683 TIMING: 43793500 CPU: 23584.8, 0.00883037/step Wall: 23584.8, 0.00883037/step, 15.2238 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43793500 1835.0602 10342.5180 6828.5301 82.3994 -67921.3456 -671.5561 0.0000 0.0000 22120.8819 -27383.5121 312.6014 -49504.3940 -27216.1026 308.4904 -69.7733 -68.6596 310077.9647 -1.8855 -2.3523 PRESSURE: 43794000 -195.064 34.9677 461.875 34.9677 -149.769 33.0231 461.875 33.0231 85.7403 GPRESSURE: 43794000 -174.341 -157.098 447.37 -81.3889 -204.703 99.5773 578.578 138.085 171.194 PRESSAVG: 43794000 48.3856 -92.9548 -24.9243 -92.9548 -10.3015 41.8003 -24.9243 41.8003 16.7051 GPRESSAVG: 43794000 46.6934 -94.0684 -25.8709 -94.436 -10.8841 43.5365 -25.9097 42.1661 17.1618 TIMING: 43794000 CPU: 23589.3, 0.00891504/step Wall: 23589.3, 0.00891505/step, 15.3685 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43794000 1848.1798 10328.8939 6898.1603 93.1504 -67712.3047 -806.9386 0.0000 0.0000 21921.5935 -27429.2655 309.7851 -49350.8590 -27256.0097 310.1667 -86.3640 -69.2832 309836.9810 18.2630 17.6571 LDB: ============= START OF LOAD BALANCING ============== 23592.1 LDB: ============== END OF LOAD BALANCING =============== 23592.1 LDB: =============== DONE WITH MIGRATION ================ 23592.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23592.5 LDB: Largest compute 280 load 0.038496 is 12.9% of average load 0.299406 LDB: Average compute 0.011362 is 3.8% of average load 0.299406 LDB: TIME 23592.5 LOAD: AVG 0.299406 MAX 0.331294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23592.5 LOAD: AVG 0.299406 MAX 0.331294 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23592.5 LOAD: AVG 0.299406 MAX 0.316175 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23592.5 LDB: =============== DONE WITH MIGRATION ================ 23592.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43794500 -453.694 -60.613 -28.2239 -60.613 -158.661 -92.8599 -28.2239 -92.8599 295.672 GPRESSURE: 43794500 -495.778 -286.218 -77.8474 -81.7863 -59.5824 -116.99 66.7962 -13.5983 321.245 PRESSAVG: 43794500 -14.5642 -17.638 22.8702 -17.638 3.95714 77.7841 22.8702 77.7841 -23.8815 GPRESSAVG: 43794500 -13.1209 -17.2684 24.0585 -18.5586 4.66452 76.213 22.7344 78.4047 -24.2225 TIMING: 43794500 CPU: 23593.7, 0.00888585/step Wall: 23593.7, 0.00888585/step, 15.317 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43794500 1817.8863 10336.9910 6830.1056 75.1063 -67938.6130 -462.9562 0.0000 0.0000 21973.8920 -27367.5880 310.5242 -49341.4800 -27194.3988 309.2858 -105.5607 -78.0385 311816.9968 -11.4962 -10.8930 WRITING COORDINATES TO DCD FILE AT STEP 43795000 WRITING COORDINATES TO RESTART FILE AT STEP 43795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43795000 224.299 48.4162 -214.703 48.4162 306.075 248.283 -214.703 248.283 437.482 GPRESSURE: 43795000 273.052 20.736 -103.359 28.1881 382.895 314.473 112.108 280.781 362.126 PRESSAVG: 43795000 -46.7702 -23.1247 4.85742 -23.1247 28.7764 69.12 4.85742 69.12 -29.9627 GPRESSAVG: 43795000 -46.1505 -21.8918 6.67854 -21.6389 28.4437 68.4258 5.1488 68.3436 -32.1652 TIMING: 43795000 CPU: 23598.2, 0.00892264/step Wall: 23598.2, 0.00892265/step, 15.3792 hours remaining, 3726.210938 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: 43795000 1853.0272 10350.6717 6854.1927 97.0949 -67614.2669 -733.7343 0.0000 0.0000 22011.8904 -27181.1243 311.0611 -49193.0147 -27020.4852 310.0908 322.6187 339.3576 312168.2737 -15.9855 -16.6240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43795000 WRITING VELOCITIES TO RESTART FILE AT STEP 43795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43795500 -199.731 -190.154 67.494 -190.154 525.31 -245.908 67.494 -245.908 -423.559 GPRESSURE: 43795500 -54.5226 -14.5842 72.769 80.8252 477.656 -268.774 -15.6417 -52.813 -435.498 PRESSAVG: 43795500 -58.6013 -35.5555 -18.6826 -35.5555 62.1594 76.5139 -18.6826 76.5139 -4.6101 GPRESSAVG: 43795500 -57.0921 -36.2977 -20.4342 -33.2792 62.2209 76.5927 -20.886 76.3764 -3.96768 TIMING: 43795500 CPU: 23602.6, 0.0088708/step Wall: 23602.6, 0.0088708/step, 15.2886 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43795500 1862.4169 10280.5809 6858.6207 83.0978 -67871.7519 -472.1106 0.0000 0.0000 22009.5905 -27249.5558 311.0286 -49259.1462 -27076.1223 311.2904 -32.6598 -4.1214 311599.1349 -0.3507 0.3871 LDB: ============= START OF LOAD BALANCING ============== 23606.3 LDB: ============== END OF LOAD BALANCING =============== 23606.3 LDB: =============== DONE WITH MIGRATION ================ 23606.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23606.7 LDB: Largest compute 280 load 0.039282 is 13.1% of average load 0.300229 LDB: Average compute 0.011325 is 3.8% of average load 0.300229 LDB: TIME 23606.7 LOAD: AVG 0.300229 MAX 0.325469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23606.7 LOAD: AVG 0.300229 MAX 0.325469 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23606.7 LOAD: AVG 0.300229 MAX 0.317815 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23606.7 LDB: =============== DONE WITH MIGRATION ================ 23606.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43796000 387.789 -204.969 -16.7769 -204.969 -91.8391 -76.0767 -16.7769 -76.0767 73.7855 GPRESSURE: 43796000 328.822 -303.777 -10.5847 -151.188 -97.0738 -26.1673 -134.233 -165.393 209.338 PRESSAVG: 43796000 -35.9038 -21.4759 -16.7864 -21.4759 -31.7927 43.8374 -16.7864 43.8374 35.0936 GPRESSAVG: 43796000 -36.995 -22.3885 -17.4842 -23.0558 -31.1117 44.4517 -15.4833 43.6339 33.9622 TIMING: 43796000 CPU: 23607.1, 0.00889069/step Wall: 23607.1, 0.00889069/step, 15.3216 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43796000 1854.7527 10321.3322 6894.3137 76.9444 -67541.5224 -747.9728 0.0000 0.0000 21858.5614 -27283.5909 308.8944 -49142.1523 -27112.5021 309.3197 123.2451 147.0287 311949.9308 -10.8676 -11.3815 PRESSURE: 43796500 352.786 -184.262 -49.1523 -184.262 28.7514 185.88 -49.1523 185.88 -145.066 GPRESSURE: 43796500 444.239 -188.623 -78.0522 -251.822 56.1302 5.16803 149.156 180.879 -192.303 PRESSAVG: 43796500 3.79659 11.3905 -22.0496 11.3905 24.1552 52.8628 -22.0496 52.8628 -38.3632 GPRESSAVG: 43796500 3.73992 11.6258 -20.7122 11.3072 25.5988 52.1564 -21.5244 51.3399 -38.054 TIMING: 43796500 CPU: 23611.5, 0.00893661/step Wall: 23611.5, 0.0089366/step, 15.3995 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43796500 1846.1734 10378.7038 6889.4003 83.4493 -67834.7373 -572.8340 0.0000 0.0000 21846.7532 -27363.0911 308.7275 -49209.8443 -27183.9900 310.4220 78.8239 102.6890 311525.1280 -3.4705 -2.9051 PRESSURE: 43797000 -583.521 219.22 -156.478 219.22 -426.544 -29.4858 -156.478 -29.4858 -209.083 GPRESSURE: 43797000 -470.921 316.323 -178.962 308.333 -419.632 -4.5213 -63.4397 -12.2645 -271.72 PRESSAVG: 43797000 76.9961 41.1387 -20.3137 41.1387 -35.6177 59.6261 -20.3137 59.6261 -6.2609 GPRESSAVG: 43797000 76.7436 41.2525 -24.4218 42.706 -35.8829 59.9064 -20.5685 59.8168 -7.211 TIMING: 43797000 CPU: 23616, 0.00891031/step Wall: 23616, 0.00891031/step, 15.353 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43797000 1813.4864 10302.2243 6900.4799 85.2664 -67775.9783 -672.5290 0.0000 0.0000 21675.6447 -27671.4057 306.3095 -49347.0504 -27505.4514 309.3693 -406.3829 -387.4244 311148.0245 11.7058 11.2166 LDB: ============= START OF LOAD BALANCING ============== 23620.6 LDB: ============== END OF LOAD BALANCING =============== 23620.6 LDB: =============== DONE WITH MIGRATION ================ 23620.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23621 LDB: Largest compute 2520 load 0.036189 is 12.1% of average load 0.299628 LDB: Average compute 0.011315 is 3.8% of average load 0.299628 LDB: TIME 23621 LOAD: AVG 0.299628 MAX 0.323852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23621 LOAD: AVG 0.299628 MAX 0.323852 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23621 LOAD: AVG 0.299628 MAX 0.317456 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23621 LDB: =============== DONE WITH MIGRATION ================ 23621 Info: useSync: 1 useProxySync: 0 PRESSURE: 43797500 464.225 -115.295 110.137 -115.295 477.919 325.698 110.137 325.698 532.587 GPRESSURE: 43797500 527.172 -219.131 206.389 27.9026 584.218 325.951 187.26 16.0694 432.553 PRESSAVG: 43797500 -12.3299 5.20441 -8.14423 5.20441 -17.1035 27.0935 -8.14423 27.0935 5.99772 GPRESSAVG: 43797500 -10.3768 7.26797 -8.62437 5.17227 -18.8529 28.2763 -8.48138 24.6425 8.41049 TIMING: 43797500 CPU: 23620.4, 0.00893668/step Wall: 23620.4, 0.00893668/step, 15.3972 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43797500 1824.0502 10234.2888 6876.7627 86.2114 -67853.1533 -572.4712 0.0000 0.0000 21763.7661 -27640.5451 307.5548 -49404.3112 -27463.5562 307.6833 491.5770 514.6475 311052.3476 -7.8119 -6.9397 PRESSURE: 43798000 114.499 10.0203 97.9452 10.0203 -119.869 19.5451 97.9452 19.5451 -132.062 GPRESSURE: 43798000 63.1879 190.003 -2.27426 -36.8372 -80.4415 94.4056 252.964 21.0847 -16.1084 PRESSAVG: 43798000 -7.72715 16.0543 -56.4876 16.0543 -84.8925 23.8621 -56.4876 23.8621 -9.76294 GPRESSAVG: 43798000 -7.37558 14.8357 -53.7606 15.5497 -85.1556 25.624 -57.9658 26.5074 -10.1044 TIMING: 43798000 CPU: 23624.9, 0.00896466/step Wall: 23624.9, 0.00896466/step, 15.4441 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43798000 1884.3210 10349.6347 6879.3784 72.9310 -67693.3087 -610.4369 0.0000 0.0000 21896.1876 -27221.2929 309.4261 -49117.4805 -27046.4895 309.0558 -45.8108 -11.1207 311344.1098 -34.1275 -34.2118 PRESSURE: 43798500 163.616 -193.602 38.0578 -193.602 -114.646 685.934 38.0578 685.934 86.3017 GPRESSURE: 43798500 36.8508 -27.6499 47.5768 -199.859 58.714 341.789 -90.9928 571.898 99.3749 PRESSAVG: 43798500 -16.2481 15.7581 -48.7773 15.7581 18.8354 3.78185 -48.7773 3.78185 16.4788 GPRESSAVG: 43798500 -16.5053 16.9387 -48.6584 15.4485 18.1633 3.04582 -50.0802 1.5541 17.7356 TIMING: 43798500 CPU: 23629.4, 0.00892578/step Wall: 23629.4, 0.00892578/step, 15.3759 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43798500 1851.0937 10334.0719 6831.7696 83.4365 -67562.6980 -638.2914 0.0000 0.0000 21827.9919 -27272.6258 308.4624 -49100.6176 -27109.5365 310.3921 45.0908 64.9799 311045.8135 6.3554 6.4645 LDB: ============= START OF LOAD BALANCING ============== 23634.9 LDB: ============== END OF LOAD BALANCING =============== 23634.9 LDB: =============== DONE WITH MIGRATION ================ 23634.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23635.3 LDB: Largest compute 2556 load 0.037899 is 12.6% of average load 0.299954 LDB: Average compute 0.011349 is 3.8% of average load 0.299954 LDB: TIME 23635.3 LOAD: AVG 0.299954 MAX 0.329873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23635.3 LOAD: AVG 0.299954 MAX 0.329873 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23635.3 LOAD: AVG 0.299954 MAX 0.316808 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23635.3 LDB: =============== DONE WITH MIGRATION ================ 23635.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43799000 -439.35 -192.723 -109.513 -192.723 -926.786 -97.3629 -109.513 -97.3629 -80.0512 GPRESSURE: 43799000 -611.343 -19.1184 -77.0336 -263.519 -699.281 -102.873 -104.175 -192.539 -109.614 PRESSAVG: 43799000 -7.99657 -19.7242 -29.6392 -19.7242 -34.6512 45.3446 -29.6392 45.3446 14.3812 GPRESSAVG: 43799000 -8.57873 -20.7184 -29.0242 -18.9879 -33.7863 46.702 -27.9369 47.3102 15.11 TIMING: 43799000 CPU: 23633.9, 0.00894679/step Wall: 23633.9, 0.00894679/step, 15.4108 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43799000 1897.6597 10362.0759 6893.8795 80.8306 -67566.3604 -790.2941 0.0000 0.0000 21932.2265 -27189.9823 309.9354 -49122.2088 -27017.1496 310.2665 -482.0624 -473.4126 312011.5360 -9.4222 -9.0850 PRESSURE: 43799500 58.817 171.032 423.693 171.032 -280.243 372.207 423.693 372.207 -600.044 GPRESSURE: 43799500 5.35854 180.697 408.503 97.4781 -216.531 302.744 531.424 167.833 -592.315 PRESSAVG: 43799500 -20.7609 11.4129 -5.10601 11.4129 41.1803 63.1457 -5.10601 63.1457 -23.3286 GPRESSAVG: 43799500 -20.1036 12.0621 -6.82388 12.7746 40.3686 64.3987 -5.17754 63.2761 -23.6111 TIMING: 43799500 CPU: 23638.4, 0.00909447/step Wall: 23638.4, 0.00909447/step, 15.664 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43799500 1861.0775 10368.3847 6848.7968 72.9597 -67541.7700 -782.3613 0.0000 0.0000 22025.7865 -27147.1262 311.2575 -49172.9127 -26967.9256 310.0641 -273.8233 -267.8291 311372.2062 -0.9698 -1.1154 PRESSURE: 43800000 -176.317 126.171 470.597 126.171 -88.98 -215.394 470.597 -215.394 55.4956 GPRESSURE: 43800000 -81.1641 87.5194 475.365 34.5438 -266.744 -254.144 604.353 2.75884 178.219 PRESSAVG: 43800000 0.681104 -3.33076 20.8032 -3.33076 -13.6272 33.7414 20.8032 33.7414 -23.7712 GPRESSAVG: 43800000 -0.601603 -2.39717 20.8637 -3.3587 -11.7853 34.956 23.7734 34.7476 -24.5989 TIMING: 43800000 CPU: 23642.9, 0.0089433/step Wall: 23642.9, 0.0089433/step, 15.4024 hours remaining, 3726.210938 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: 43800000 1879.8344 10319.9074 6850.5582 83.4020 -67877.7059 -567.9410 0.0000 0.0000 22009.2374 -27302.7075 311.0236 -49311.9449 -27128.7366 310.9288 -69.9337 -56.5632 310305.7941 -12.2391 -12.3286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43800000 WRITING COORDINATES TO DCD FILE AT STEP 43800000 WRITING COORDINATES TO RESTART FILE AT STEP 43800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43800500 -109.109 460.03 41.0407 460.03 -220.104 198.619 41.0407 198.619 780.534 GPRESSURE: 43800500 -107.959 378.932 70.4352 365.035 64.4137 241.424 37.9784 244.621 596.591 PRESSAVG: 43800500 -49.351 -22.5174 76.9587 -22.5174 36.394 8.76942 76.9587 8.76942 4.58845 GPRESSAVG: 43800500 -50.734 -24.5409 76.7639 -22.8397 37.4453 8.10897 76.2135 7.60998 7.1207 TIMING: 43800500 CPU: 23647.3, 0.0089277/step Wall: 23647.3, 0.0089277/step, 15.3742 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43800500 1901.4117 10409.5921 6842.4148 74.5320 -68024.3933 -482.6502 0.0000 0.0000 22030.6629 -27248.4300 311.3264 -49279.0929 -27070.3652 311.1631 150.4404 184.3484 309930.4455 -2.7895 -2.0560 LDB: ============= START OF LOAD BALANCING ============== 23649.3 LDB: ============== END OF LOAD BALANCING =============== 23649.3 LDB: =============== DONE WITH MIGRATION ================ 23649.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23649.7 LDB: Largest compute 2520 load 0.037292 is 12.4% of average load 0.300766 LDB: Average compute 0.011381 is 3.8% of average load 0.300766 LDB: TIME 23649.7 LOAD: AVG 0.300766 MAX 0.322312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23649.7 LOAD: AVG 0.300766 MAX 0.322312 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23649.7 LOAD: AVG 0.300766 MAX 0.317545 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23649.7 LDB: =============== DONE WITH MIGRATION ================ 23649.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43801000 -307.312 127.015 -279.674 127.015 450.951 156.668 -279.674 156.668 -93.6231 GPRESSURE: 43801000 -328.733 -32.2487 -282.257 117.025 389.108 203.237 -427.227 252.828 31.3165 PRESSAVG: 43801000 -60.4365 -28.8268 81.5124 -28.8268 43.349 34.4119 81.5124 34.4119 -23.8768 GPRESSAVG: 43801000 -59.5823 -28.5566 79.8947 -29.7201 42.9988 35.3892 82.8047 33.7311 -21.9633 TIMING: 43801000 CPU: 23651.9, 0.00906038/step Wall: 23651.9, 0.00906038/step, 15.6015 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43801000 1884.1773 10377.5010 6850.1714 79.6162 -67815.7220 -706.2672 0.0000 0.0000 21809.6073 -27520.9160 308.2026 -49330.5233 -27351.3478 310.5642 16.6720 30.5638 310508.7268 -13.6548 -12.8489 PRESSURE: 43801500 -759.064 117.626 256.365 117.626 -302.935 162.015 256.365 162.015 -542.95 GPRESSURE: 43801500 -786.034 339.74 367.153 128.836 -330.454 182.119 249.739 69.7697 -475.939 PRESSAVG: 43801500 -79.6544 -53.2635 -44.5587 -53.2635 60.3308 -8.71182 -44.5587 -8.71182 25.5249 GPRESSAVG: 43801500 -80.2871 -52.7236 -45.9691 -51.8961 57.8617 -9.37641 -42.0338 -8.49052 27.4009 TIMING: 43801500 CPU: 23656.3, 0.00893154/step Wall: 23656.3, 0.00893154/step, 15.3784 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43801500 1838.9221 10246.4747 6847.3203 75.0550 -67818.1167 -683.5468 0.0000 0.0000 21987.0357 -27506.8557 310.7099 -49493.8914 -27331.9175 309.4768 -534.9833 -530.8091 310067.2851 2.0671 1.6585 PRESSURE: 43802000 -242.076 91.1882 -105.97 91.1882 -365.077 -2.82191 -105.97 -2.82191 -1215.12 GPRESSURE: 43802000 -267.143 -78.6964 -189.519 156.698 -350.39 -65.5789 -94.5963 29.5341 -1082.47 PRESSAVG: 43802000 -5.39564 -31.2252 -16.4055 -31.2252 21.599 45.5347 -16.4055 45.5347 -14.0313 GPRESSAVG: 43802000 -5.79867 -30.9373 -17.347 -32.3819 20.4491 44.3461 -19.8124 43.0825 -13.2864 TIMING: 43802000 CPU: 23660.8, 0.00897235/step Wall: 23660.8, 0.00897236/step, 15.4474 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43802000 1906.8807 10441.5279 6842.0133 86.6598 -67749.3645 -683.6108 0.0000 0.0000 21959.5974 -27196.2962 310.3222 -49155.8936 -27025.4067 310.2498 -607.4236 -566.6688 310731.2748 0.7240 0.4547 LDB: ============= START OF LOAD BALANCING ============== 23663.7 LDB: ============== END OF LOAD BALANCING =============== 23663.7 LDB: =============== DONE WITH MIGRATION ================ 23663.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23664 LDB: Largest compute 2520 load 0.039926 is 13.2% of average load 0.301331 LDB: Average compute 0.011376 is 3.8% of average load 0.301331 LDB: TIME 23664 LOAD: AVG 0.301331 MAX 0.328422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23664 LOAD: AVG 0.301331 MAX 0.328422 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23664 LOAD: AVG 0.301331 MAX 0.319254 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23664 LDB: =============== DONE WITH MIGRATION ================ 23664 Info: useSync: 1 useProxySync: 0 PRESSURE: 43802500 -36.8519 -100.876 -265.582 -100.876 16.62 1.89255 -265.582 1.89255 187.215 GPRESSURE: 43802500 -47.2392 -107.935 -200.057 -131.323 102.711 22.2441 -224.537 27.2852 249.19 PRESSAVG: 43802500 -31.3276 -57.7577 -35.7055 -57.7577 48.4479 1.69667 -35.7055 1.69667 -14.0034 GPRESSAVG: 43802500 -33.3376 -59.6379 -34.2802 -57.586 48.0234 1.02696 -35.5575 3.8842 -14.0446 TIMING: 43802500 CPU: 23665.3, 0.00893704/step Wall: 23665.3, 0.00893704/step, 15.3854 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43802500 1878.2594 10336.6510 6901.5463 77.8342 -68026.4458 -490.1344 0.0000 0.0000 21850.6894 -27471.5999 308.7831 -49322.2892 -27296.8122 310.5185 55.6610 101.5540 310088.4870 1.0390 0.2137 PRESSURE: 43803000 -352.863 136.484 42.9924 136.484 107.136 124.639 42.9924 124.639 168.541 GPRESSURE: 43803000 -251.812 -76.7307 36.8156 229.936 156.487 269.682 178.324 -69.6944 109.813 PRESSAVG: 43803000 -49.9534 -29.722 -47.7256 -29.722 52.8772 -2.97191 -47.7256 -2.97191 7.01878 GPRESSAVG: 43803000 -51.5043 -27.6069 -49.4394 -30.2472 52.8821 -2.05829 -46.1496 -4.16949 6.19568 TIMING: 43803000 CPU: 23669.8, 0.00892671/step Wall: 23669.8, 0.00892671/step, 15.3663 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43803000 1918.4832 10332.4425 6861.4626 75.9585 -67730.3875 -643.3414 0.0000 0.0000 21879.7679 -27305.6142 309.1940 -49185.3821 -27127.4500 310.1946 -25.7289 4.8292 310465.8706 3.3142 2.5245 PRESSURE: 43803500 -840.959 59.0178 107.979 59.0178 -136.861 -172.457 107.979 -172.457 149.293 GPRESSURE: 43803500 -612.31 167.929 -13.7341 33.2013 -171.715 -266.02 28.2899 -193.28 -54.3928 PRESSAVG: 43803500 -23.6781 -24.1793 -50.2435 -24.1793 -0.194612 5.20725 -50.2435 5.20725 11.4721 GPRESSAVG: 43803500 -23.1972 -23.4388 -47.3747 -25.7462 0.022302 5.38868 -49.4872 5.23791 9.40396 TIMING: 43803500 CPU: 23674.2, 0.00891869/step Wall: 23674.2, 0.00891869/step, 15.3513 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43803500 1894.3715 10359.9415 6826.4343 84.4598 -67527.7233 -896.6856 0.0000 0.0000 22028.0534 -27231.1484 311.2895 -49259.2018 -27061.3498 311.6332 -276.1757 -279.4725 311907.5131 -4.1335 -4.5903 LDB: ============= START OF LOAD BALANCING ============== 23677.9 LDB: ============== END OF LOAD BALANCING =============== 23677.9 LDB: =============== DONE WITH MIGRATION ================ 23677.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23678.3 LDB: Largest compute 2520 load 0.039005 is 12.9% of average load 0.301933 LDB: Average compute 0.011388 is 3.8% of average load 0.301933 LDB: TIME 23678.3 LOAD: AVG 0.301933 MAX 0.323544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23678.3 LOAD: AVG 0.301933 MAX 0.323544 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23678.3 LOAD: AVG 0.301933 MAX 0.319926 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23678.3 LDB: =============== DONE WITH MIGRATION ================ 23678.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43804000 -455.691 299.284 51.1347 299.284 -531.55 298.246 51.1347 298.246 -267.953 GPRESSURE: 43804000 -399.093 205.585 133.728 104.001 -393.166 367.605 348.233 373.683 -431.807 PRESSAVG: 43804000 3.74414 -47.2289 -37.5324 -47.2289 13.1986 30.2983 -37.5324 30.2983 -14.4545 GPRESSAVG: 43804000 1.64152 -47.1941 -36.004 -45.6222 12.3912 29.6432 -36.7346 31.2197 -13.8796 TIMING: 43804000 CPU: 23678.7, 0.00894796/step Wall: 23678.7, 0.00894796/step, 15.4004 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43804000 1829.1128 10438.4067 6855.3303 84.5234 -67707.8827 -700.3537 0.0000 0.0000 22054.1634 -27146.7000 311.6585 -49200.8633 -26974.5796 311.2586 -418.3977 -408.0220 310675.0855 0.8294 0.0510 PRESSURE: 43804500 160.997 -38.7483 19.3099 -38.7483 295.89 -164.701 19.3099 -164.701 266.762 GPRESSURE: 43804500 118.275 128.739 -62.4923 -35.4358 382.833 -158.444 -150.851 -224.742 281.498 PRESSAVG: 43804500 -80.0891 -36.5756 10.3367 -36.5756 30.9085 110.108 10.3367 110.108 -9.14733 GPRESSAVG: 43804500 -79.324 -36.5189 9.21985 -37.9505 30.5872 110.484 9.39585 108.798 -9.83048 TIMING: 43804500 CPU: 23683.2, 0.00897468/step Wall: 23683.2, 0.00897468/step, 15.4452 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43804500 1832.4765 10297.3650 6843.1983 76.1262 -67792.5147 -690.7076 0.0000 0.0000 21866.6047 -27567.4515 309.0080 -49434.0562 -27387.8195 309.3738 241.2163 260.8688 310349.3030 -19.4426 -19.5224 WRITING COORDINATES TO DCD FILE AT STEP 43805000 WRITING COORDINATES TO RESTART FILE AT STEP 43805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43805000 130.288 -99.0853 91.4488 -99.0853 267.744 -35.8807 91.4488 -35.8807 -89.1657 GPRESSURE: 43805000 166.086 -125.712 -5.73281 -171.699 229.446 -202.894 118.824 -167.595 -14.908 PRESSAVG: 43805000 -40.0022 -62.3474 -36.1276 -62.3474 56.6907 20.5287 -36.1276 20.5287 4.19314 GPRESSAVG: 43805000 -39.8996 -63.4237 -35.8182 -61.641 56.8289 20.0333 -34.4518 17.8859 4.73275 TIMING: 43805000 CPU: 23687.7, 0.00894895/step Wall: 23687.7, 0.00894895/step, 15.3997 hours remaining, 3726.210938 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: 43805000 1913.2364 10259.7356 6896.1985 83.4514 -67706.7927 -840.8301 0.0000 0.0000 21960.3513 -27434.6497 310.3328 -49395.0010 -27262.7321 309.5993 102.9553 126.8748 310639.0022 6.9605 7.2207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43805000 WRITING VELOCITIES TO RESTART FILE AT STEP 43805000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23692.3 LDB: ============== END OF LOAD BALANCING =============== 23692.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23692.3 LDB: ============= START OF LOAD BALANCING ============== 23692.6 LDB: Largest compute 2520 load 0.039552 is 13.1% of average load 0.301770 LDB: Average compute 0.011365 is 3.8% of average load 0.301770 LDB: TIME 23692.6 LOAD: AVG 0.30177 MAX 0.330527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23692.6 LOAD: AVG 0.30177 MAX 0.330527 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23692.6 LOAD: AVG 0.30177 MAX 0.319718 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23692.6 LDB: =============== DONE WITH MIGRATION ================ 23692.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43805500 -111.693 99.9104 -258.301 99.9104 -207.708 377.214 -258.301 377.214 -375.631 GPRESSURE: 43805500 -22.9186 69.2558 -124.123 139.868 -178.127 412.464 -92.1023 68.8864 -411.08 PRESSAVG: 43805500 -35.0256 -25.545 -6.49968 -25.545 -38.6676 -40.4874 -6.49968 -40.4874 1.95711 GPRESSAVG: 43805500 -35.6878 -24.9314 -5.79748 -24.253 -39.4398 -39.7303 -8.96948 -41.2722 2.08408 TIMING: 43805500 CPU: 23692.1, 0.00896085/step Wall: 23692.1, 0.00896085/step, 15.4189 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43805500 1855.0701 10389.8217 6821.6665 80.5344 -67678.1432 -736.4238 0.0000 0.0000 21634.0935 -27633.3808 305.7223 -49267.4744 -27473.5738 308.8341 -231.6774 -204.0418 310344.5625 -23.9120 -24.3478 PRESSURE: 43806000 -147.18 -176.889 227.001 -176.889 -37.7444 -48.9733 227.001 -48.9733 343.515 GPRESSURE: 43806000 -138.613 -161.956 152.556 -109.903 112.778 -104.778 96.2647 -1.12072 273.504 PRESSAVG: 43806000 14.8889 -45.464 -10.544 -45.464 -20.2755 36.4102 -10.544 36.4102 -1.00618 GPRESSAVG: 43806000 14.783 -46.0455 -10.8401 -46.879 -21.4541 35.8426 -11.037 35.5736 -1.34742 TIMING: 43806000 CPU: 23696.6, 0.00899668/step Wall: 23696.6, 0.00899668/step, 15.4793 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43806000 1846.3692 10235.3403 6865.6207 81.4240 -67811.8258 -573.4745 0.0000 0.0000 21703.6600 -27652.8862 306.7054 -49356.5462 -27480.6959 308.0264 52.8637 82.5564 311843.6861 -2.1309 -2.6728 PRESSURE: 43806500 -42.9247 -217.335 -76.2763 -217.335 189.94 -16.9653 -76.2763 -16.9653 -188.783 GPRESSURE: 43806500 -35.9998 -122.699 -60.7316 -163.87 185.274 -118.839 -112.24 122.527 -183.505 PRESSAVG: 43806500 -45.7266 -4.37099 16.5202 -4.37099 33.8841 42.7667 16.5202 42.7667 -4.07743 GPRESSAVG: 43806500 -47.0631 -2.41212 16.4668 -7.39986 33.9215 42.8063 16.2336 43.5448 -4.49522 TIMING: 43806500 CPU: 23701.2, 0.00906712/step Wall: 23701.2, 0.00906712/step, 15.5992 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43806500 1848.9711 10280.4288 6891.0930 93.0215 -67874.1223 -499.8316 0.0000 0.0000 21709.6563 -27550.7833 306.7901 -49260.4395 -27385.4037 308.3364 -13.9226 -11.4103 312122.3867 -5.3066 -5.8789 LDB: ============= START OF LOAD BALANCING ============== 23706.7 LDB: ============== END OF LOAD BALANCING =============== 23706.7 LDB: =============== DONE WITH MIGRATION ================ 23706.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23707.1 LDB: Largest compute 2492 load 0.038822 is 12.9% of average load 0.301523 LDB: Average compute 0.011369 is 3.8% of average load 0.301523 LDB: TIME 23707.1 LOAD: AVG 0.301523 MAX 0.327749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23707.1 LOAD: AVG 0.301523 MAX 0.327749 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23707.1 LOAD: AVG 0.301523 MAX 0.318686 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23707.1 LDB: =============== DONE WITH MIGRATION ================ 23707.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43807000 -446.677 -90.8141 158.827 -90.8141 -287.392 -73.6985 158.827 -73.6985 71.8611 GPRESSURE: 43807000 -386.473 -198.354 47.6504 -71.3519 -261.288 -132.071 57.0861 -135.063 4.57811 PRESSAVG: 43807000 3.8974 -11.1384 -38.7002 -11.1384 -14.7038 -32.1295 -38.7002 -32.1295 7.94634 GPRESSAVG: 43807000 3.5225 -11.0516 -38.375 -11.8816 -14.8114 -32.4281 -40.2352 -30.5911 8.80234 TIMING: 43807000 CPU: 23705.7, 0.00906514/step Wall: 23705.7, 0.00906514/step, 15.5946 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43807000 1873.8544 10400.2995 6881.2223 82.4312 -67600.6531 -707.7904 0.0000 0.0000 21955.6210 -27115.0152 310.2660 -49070.6362 -26948.2911 310.5442 -220.7359 -214.3945 311367.8590 -0.9534 -0.8288 PRESSURE: 43807500 -289.834 25.0118 202.004 25.0118 -110.736 -67.9508 202.004 -67.9508 -321.138 GPRESSURE: 43807500 -235.481 -65.2648 296.849 36.7765 -105.392 -119.516 203.377 -152.047 -363.798 PRESSAVG: 43807500 23.1899 29.186 -19.2962 29.186 11.9082 66.0207 -19.2962 66.0207 -11.5352 GPRESSAVG: 43807500 24.2249 28.6234 -19.3455 30.2532 11.8859 67.1535 -21.1069 66.2883 -11.9173 TIMING: 43807500 CPU: 23710.2, 0.00897649/step Wall: 23710.2, 0.00897649/step, 15.4408 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43807500 1865.8686 10363.8967 6867.6505 85.6754 -67656.8368 -731.8333 0.0000 0.0000 21999.1229 -27206.4560 310.8807 -49205.5789 -27041.8453 311.0119 -240.5692 -234.8903 310572.2485 7.8543 8.0645 PRESSURE: 43808000 40.3296 -314.635 100.455 -314.635 241.516 109.316 100.455 109.316 104.783 GPRESSURE: 43808000 180.587 -344.573 244.024 -267.277 230.212 91.8499 -18.6905 72.5116 56.2573 PRESSAVG: 43808000 42.6999 17.5069 -20.9677 17.5069 6.3105 2.22127 -20.9677 2.22127 -17.7468 GPRESSAVG: 43808000 42.0242 17.4089 -18.8908 14.7612 5.90519 3.88369 -22.5742 2.49392 -17.9746 TIMING: 43808000 CPU: 23714.6, 0.00886494/step Wall: 23714.6, 0.00886494/step, 15.2477 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43808000 1879.4967 10402.1087 6846.7103 72.9144 -67739.3874 -842.0436 0.0000 0.0000 21808.7200 -27571.4807 308.1900 -49380.2007 -27397.3248 309.4533 128.8764 155.6855 309412.7900 10.4212 9.9849 PRESSURE: 43808500 678.522 167.254 -80.4414 167.254 -95.2739 444.377 -80.4414 444.377 147.271 GPRESSURE: 43808500 591.834 123.968 -151.825 202.448 -106.594 669.124 -127.101 327.381 296.302 PRESSAVG: 43808500 -32.9908 -7.75603 -18.8511 -7.75603 -67.0493 84.4622 -18.8511 84.4622 -10.524 GPRESSAVG: 43808500 -34.5883 -7.73825 -21.017 -3.95893 -66.8077 83.7239 -15.5958 83.7004 -11.4574 TIMING: 43808500 CPU: 23719.1, 0.00895538/step Wall: 23719.1, 0.00895538/step, 15.402 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43808500 1799.9343 10205.1654 6835.8696 75.7676 -67820.5390 -683.8326 0.0000 0.0000 22052.5033 -27535.1313 311.6351 -49587.6346 -27359.4441 308.8557 243.5065 260.5142 310518.1834 -36.8547 -37.6178 LDB: ============= START OF LOAD BALANCING ============== 23721 LDB: ============== END OF LOAD BALANCING =============== 23721 LDB: =============== DONE WITH MIGRATION ================ 23721 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23721.4 LDB: Largest compute 101 load 0.037068 is 12.4% of average load 0.299895 LDB: Average compute 0.011324 is 3.8% of average load 0.299895 LDB: TIME 23721.4 LOAD: AVG 0.299895 MAX 0.325586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23721.4 LOAD: AVG 0.299895 MAX 0.325586 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23721.4 LOAD: AVG 0.299895 MAX 0.317296 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23721.4 LDB: =============== DONE WITH MIGRATION ================ 23721.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43809000 24.3017 -153.242 106.546 -153.242 461.15 -15.8934 106.546 -15.8934 244.037 GPRESSURE: 43809000 105.906 -264.837 182.731 -229.813 374.979 -24.4423 284.605 -331.629 306.972 PRESSAVG: 43809000 -52.1519 14.0041 -4.11099 14.0041 20.2195 19.3132 -4.11099 19.3132 0.47019 GPRESSAVG: 43809000 -51.1633 14.4092 -2.79673 12.1216 19.0361 19.3182 -4.37922 18.2172 -0.568996 TIMING: 43809000 CPU: 23723.6, 0.00898111/step Wall: 23723.6, 0.00898111/step, 15.445 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43809000 1818.2114 10348.9408 6853.5547 74.9815 -67676.9361 -632.6463 0.0000 0.0000 22029.4082 -27184.4859 311.3087 -49213.8940 -27006.9671 309.3378 243.1630 262.6190 309168.4012 -10.4874 -10.8987 PRESSURE: 43809500 -267.26 30.6971 -497.48 30.6971 -76.7756 -241.6 -497.48 -241.6 541.532 GPRESSURE: 43809500 -276.598 199.156 -642.094 82.0196 34.7554 -372.385 -380.861 -202.405 596.085 PRESSAVG: 43809500 9.53775 -18.3405 -0.173568 -18.3405 -18.1041 19.8461 -0.173568 19.8461 9.70644 GPRESSAVG: 43809500 11.7592 -18.5852 -2.30763 -17.8057 -17.5447 18.5421 1.4735 19.8197 9.41797 TIMING: 43809500 CPU: 23728.1, 0.0089366/step Wall: 23728.1, 0.0089366/step, 15.3672 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43809500 1875.0554 10234.1410 6798.9354 86.8354 -67644.3093 -726.2544 0.0000 0.0000 22063.2667 -27312.3299 311.7872 -49375.5965 -27133.9271 310.2451 65.8322 118.0808 309600.2288 0.3800 1.2108 PRESSURE: 43810000 24.5819 -129.599 -13.8053 -129.599 -411.278 259.122 -13.8053 259.122 -77.9739 GPRESSURE: 43810000 170.193 -201.489 -89.6483 -154.178 -418.918 205.513 14.277 346.211 -112.563 PRESSAVG: 43810000 1.53563 -3.72198 20.3516 -3.72198 -17.5935 19.307 20.3516 19.307 -24.7825 GPRESSAVG: 43810000 0.454512 -3.44161 18.898 -3.62617 -17.1208 21.4658 20.5532 18.0908 -23.0646 TIMING: 43810000 CPU: 23732.5, 0.00895906/step Wall: 23732.5, 0.00895905/step, 15.4046 hours remaining, 3726.210938 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: 43810000 1833.3615 10423.9318 6866.2187 78.8861 -67370.2434 -956.0341 0.0000 0.0000 22024.0178 -27099.8615 311.2325 -49123.8794 -26922.9834 310.4073 -154.8901 -120.4292 310571.0276 -13.6135 -13.2436 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43810000 WRITING COORDINATES TO DCD FILE AT STEP 43810000 WRITING COORDINATES TO RESTART FILE AT STEP 43810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43810000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 23735.4 LDB: ============== END OF LOAD BALANCING =============== 23735.4 LDB: =============== DONE WITH MIGRATION ================ 23735.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23735.8 LDB: Largest compute 2520 load 0.036715 is 12.2% of average load 0.300687 LDB: Average compute 0.011369 is 3.8% of average load 0.300687 LDB: TIME 23735.8 LOAD: AVG 0.300687 MAX 0.325122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23735.8 LOAD: AVG 0.300687 MAX 0.325122 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23735.8 LOAD: AVG 0.300687 MAX 0.318217 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23735.8 LDB: =============== DONE WITH MIGRATION ================ 23735.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43810500 -114.461 -307.382 140.624 -307.382 -111.075 -51.7497 140.624 -51.7497 343.469 GPRESSURE: 43810500 -96.393 -387.435 209.421 -170.57 -161.836 -83.9121 114.81 127.166 360.015 PRESSAVG: 43810500 22.0685 30.2084 -11.4728 30.2084 -37.5857 -7.18507 -11.4728 -7.18507 -8.34598 GPRESSAVG: 43810500 20.8246 31.2434 -11.6136 29.6519 -37.894 -6.88366 -11.2139 -5.37572 -9.48591 TIMING: 43810500 CPU: 23737, 0.00901668/step Wall: 23737, 0.00901668/step, 15.5024 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43810500 1875.6717 10247.9323 6916.0800 78.9869 -67914.8515 -641.5412 0.0000 0.0000 22280.9095 -27156.8123 314.8628 -49437.7218 -26991.2784 311.1374 39.3110 33.9285 309684.6190 -7.9544 -8.8518 PRESSURE: 43811000 -525.728 -77.9028 -13.9609 -77.9028 -1065.75 98.3353 -13.9609 98.3353 -332.234 GPRESSURE: 43811000 -394.851 -38.3466 27.1186 -8.86248 -1149.55 76.9566 -58.754 -30.3162 -366.943 PRESSAVG: 43811000 14.7376 -12.9224 -35.251 -12.9224 -8.46835 -3.52895 -35.251 -3.52895 -31.8347 GPRESSAVG: 43811000 14.0052 -12.5109 -34.1987 -12.0662 -6.56431 -5.20744 -37.1649 -3.52927 -31.7515 TIMING: 43811000 CPU: 23741.5, 0.0089539/step Wall: 23741.5, 0.0089539/step, 15.3932 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43811000 1935.7674 10296.0476 6858.6192 75.1648 -67511.5881 -878.7477 0.0000 0.0000 22093.6431 -27131.0937 312.2164 -49224.7367 -26961.1366 311.4189 -641.2367 -637.1162 309374.1330 -8.5218 -8.1035 PRESSURE: 43811500 -349.506 -344.169 -2.60999 -344.169 170.588 -21.1934 -2.60999 -21.1934 110.592 GPRESSURE: 43811500 -262.772 -361.74 -40.0302 -249.706 43.6687 53.3179 -137.39 -8.75442 227.612 PRESSAVG: 43811500 66.0321 -45.5438 -19.8815 -45.5438 -25.7874 -41.9157 -19.8815 -41.9157 7.0769 GPRESSAVG: 43811500 71.0387 -44.368 -23.5398 -44.4059 -28.4161 -43.6287 -18.2611 -42.2543 5.62847 TIMING: 43811500 CPU: 23746, 0.00897705/step Wall: 23746, 0.00897705/step, 15.4318 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43811500 1892.4494 10402.0034 6853.6366 75.9932 -67710.9766 -741.6124 0.0000 0.0000 22038.3734 -27190.1329 311.4354 -49228.5063 -27010.6599 311.3707 -22.7752 2.8364 310368.7411 15.7739 16.0837 LDB: ============= START OF LOAD BALANCING ============== 23749.8 LDB: ============== END OF LOAD BALANCING =============== 23749.8 LDB: =============== DONE WITH MIGRATION ================ 23749.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23750.1 LDB: Largest compute 2597 load 0.039455 is 13.1% of average load 0.301005 LDB: Average compute 0.011357 is 3.8% of average load 0.301005 LDB: TIME 23750.1 LOAD: AVG 0.301005 MAX 0.326415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23750.1 LOAD: AVG 0.301005 MAX 0.326415 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23750.1 LOAD: AVG 0.301005 MAX 0.3174 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23750.1 LDB: =============== DONE WITH MIGRATION ================ 23750.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43812000 -328.24 173.03 -92.1006 173.03 -448.447 -112.882 -92.1006 -112.882 391.204 GPRESSURE: 43812000 -330.175 120.902 -210.812 79.7035 -234.179 -229.954 13.4602 -185.783 373.34 PRESSAVG: 43812000 54.7751 20.4993 30.4858 20.4993 -80.9258 34.1248 30.4858 34.1248 -10.4905 GPRESSAVG: 43812000 51.7268 19.6761 30.6111 20.9987 -79.9267 36.1464 30.8002 33.7654 -10.7086 TIMING: 43812000 CPU: 23750.5, 0.00898737/step Wall: 23750.5, 0.00898737/step, 15.4483 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43812000 1889.8161 10448.9220 6790.9081 76.8143 -67892.9654 -612.1492 0.0000 0.0000 21876.8536 -27421.8005 309.1529 -49298.6541 -27253.0702 309.8244 -128.4942 -63.6715 309966.5407 -12.2137 -12.9695 PRESSURE: 43812500 -170.531 69.7131 -92.1205 69.7131 -186.358 -207.305 -92.1205 -207.305 174.36 GPRESSURE: 43812500 -153.144 -274.97 -80.9528 -9.66921 -92.7571 -117.946 176.354 -241.345 109.307 PRESSAVG: 43812500 14.6438 14.1335 -3.02528 14.1335 -68.2035 5.32672 -3.02528 5.32672 19.7405 GPRESSAVG: 43812500 13.767 12.1154 -3.55013 15.622 -68.5644 4.8543 -3.83753 5.8569 19.3403 TIMING: 43812500 CPU: 23755, 0.00897001/step Wall: 23755, 0.00897001/step, 15.4172 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43812500 1895.4194 10477.0744 6900.6879 74.4701 -67999.2765 -633.4392 0.0000 0.0000 22019.2051 -27265.8589 311.1645 -49285.0640 -27091.8804 309.9665 -60.8429 -45.5316 309080.8387 -11.2730 -11.8190 PRESSURE: 43813000 53.6573 113.341 -91.7701 113.341 -240.675 -9.14987 -91.7701 -9.14987 246.643 GPRESSURE: 43813000 205.767 168.248 26.0325 68.143 -250.96 47.5892 -186.454 -92.0398 111.949 PRESSAVG: 43813000 24.5804 21.8596 20.0181 21.8596 -12.7426 -26.2209 20.0181 -26.2209 -1.06307 GPRESSAVG: 43813000 21.8869 22.9272 20.5708 20.1503 -13.087 -27.6996 20.7065 -26.7986 -1.42726 TIMING: 43813000 CPU: 23759.5, 0.00901036/step Wall: 23759.5, 0.00901036/step, 15.4853 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43813000 1913.5927 10345.2630 6857.5618 81.5049 -67747.4680 -781.6375 0.0000 0.0000 22004.0977 -27327.0853 310.9510 -49331.1831 -27152.8404 311.3613 19.8750 22.2519 310290.9179 3.5916 2.4575 LDB: ============= START OF LOAD BALANCING ============== 23764.1 LDB: ============== END OF LOAD BALANCING =============== 23764.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23764.1 LDB: ============= START OF LOAD BALANCING ============== 23764.5 LDB: Largest compute 2597 load 0.037151 is 12.3% of average load 0.301181 LDB: Average compute 0.011371 is 3.8% of average load 0.301181 LDB: TIME 23764.5 LOAD: AVG 0.301181 MAX 0.331955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23764.5 LOAD: AVG 0.301181 MAX 0.331955 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23764.5 LOAD: AVG 0.301181 MAX 0.319187 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23764.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23764.5 PRESSURE: 43813500 -205.163 157.032 -268.228 157.032 -394.204 285.031 -268.228 285.031 130.91 GPRESSURE: 43813500 -109.521 143.929 -280.505 411.065 -451.866 434.8 -124.34 205.847 136.977 PRESSAVG: 43813500 59.8123 -11.415 0.987952 -11.415 -44.1265 -5.14078 0.987952 -5.14078 4.00426 GPRESSAVG: 43813500 61.4168 -12.6759 1.13477 -12.1191 -43.9459 -2.19542 0.0519582 -7.18038 3.97201 TIMING: 43813500 CPU: 23764, 0.00900654/step Wall: 23764, 0.00900653/step, 15.4775 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43813500 1919.3772 10377.3629 6921.1413 77.1712 -67949.9311 -697.0001 0.0000 0.0000 21849.0227 -27502.8558 308.7596 -49351.8785 -27331.9861 309.3965 -156.1523 -141.4700 310142.7542 6.5633 7.1476 PRESSURE: 43814000 -171.624 -467.019 179.932 -467.019 -122.671 -175.959 179.932 -175.959 -87.0503 GPRESSURE: 43814000 -69.1812 -181.368 38.7342 -281.313 -96.1181 -82.8299 313.977 -113.733 -56.1685 PRESSAVG: 43814000 51.3916 -78.4558 55.891 -78.4558 -30.8002 17.7228 55.891 17.7228 -28.3764 GPRESSAVG: 43814000 52.592 -77.4137 55.5113 -76.637 -31.4015 16.8859 55.0285 16.3474 -29.1405 TIMING: 43814000 CPU: 23768.4, 0.00886542/step Wall: 23768.4, 0.00886542/step, 15.2338 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43814000 1924.8558 10332.7386 6934.7762 69.2007 -68037.1226 -507.3179 0.0000 0.0000 21634.9657 -27647.9035 305.7346 -49282.8693 -27479.3375 308.2866 -127.1151 -73.8226 310508.6570 -2.5950 -2.6500 PRESSURE: 43814500 10.7381 -541.316 -245.727 -541.316 -3.35386 -279.01 -245.727 -279.01 -247.088 GPRESSURE: 43814500 79.2593 -665.807 -277.307 -340.555 43.4689 -154.032 -415.766 -63.0517 -337.765 PRESSAVG: 43814500 24.5865 24.9667 -7.98027 24.9667 -66.9413 16.6617 -7.98027 16.6617 -8.60155 GPRESSAVG: 43814500 23.2097 25.5914 -8.17159 24.9548 -66.2918 16.1917 -7.98734 18.4963 -9.32893 TIMING: 43814500 CPU: 23772.9, 0.00889292/step Wall: 23772.9, 0.00889292/step, 15.2798 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43814500 1895.9753 10415.8324 6894.8416 84.7660 -67776.8756 -787.9199 0.0000 0.0000 21765.4894 -27507.8908 307.5791 -49273.3803 -27338.5376 309.0844 -79.9012 -71.6789 310203.1033 -16.9854 -17.4703 LDB: ============= START OF LOAD BALANCING ============== 23778.4 LDB: ============== END OF LOAD BALANCING =============== 23778.4 LDB: =============== DONE WITH MIGRATION ================ 23778.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23778.7 LDB: Largest compute 137 load 0.038340 is 12.7% of average load 0.301130 LDB: Average compute 0.011377 is 3.8% of average load 0.301130 LDB: TIME 23778.7 LOAD: AVG 0.30113 MAX 0.333602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23778.7 LOAD: AVG 0.30113 MAX 0.333602 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23778.7 LOAD: AVG 0.30113 MAX 0.319003 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23778.7 LDB: =============== DONE WITH MIGRATION ================ 23778.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43815000 WRITING COORDINATES TO RESTART FILE AT STEP 43815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43815000 -633.369 -144.979 -133.593 -144.979 -679.78 373.098 -133.593 373.098 -440.826 GPRESSURE: 43815000 -520.394 -27.8045 -125.426 15.8785 -658.523 312.852 -32.2752 328.458 -438.941 PRESSAVG: 43815000 -2.31099 -33.2091 34.8188 -33.2091 -49.7652 53.0716 34.8188 53.0716 -3.20173 GPRESSAVG: 43815000 -2.34987 -31.9296 34.3945 -34.7899 -49.7746 52.8426 32.6566 52.6062 -2.41866 TIMING: 43815000 CPU: 23777.3, 0.0089387/step Wall: 23777.3, 0.0089387/step, 15.3572 hours remaining, 3726.210938 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: 43815000 1907.9734 10415.9325 6877.7264 66.5961 -67792.0304 -740.5344 0.0000 0.0000 21997.1417 -27267.1946 310.8527 -49264.3363 -27089.2065 310.7185 -584.6582 -539.2858 310557.1420 -18.4260 -18.1810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43815000 PRESSURE: 43815500 -17.1274 -16.6244 66.5562 -16.6244 31.0133 -176.169 66.5562 -176.169 -756.183 GPRESSURE: 43815500 146.489 -31.8233 -6.25846 -60.1933 59.6694 -260.042 184.873 -15.4545 -809.756 PRESSAVG: 43815500 48.7736 -51.1955 24.0271 -51.1955 -7.65298 37.3029 24.0271 37.3029 7.15716 GPRESSAVG: 43815500 47.8322 -52.9495 26.1303 -49.6316 -6.29807 36.3714 25.8849 36.7617 8.01114 TIMING: 43815500 CPU: 23781.8, 0.00887287/step Wall: 23781.8, 0.00887287/step, 15.2428 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43815500 1851.9866 10388.4530 6853.1289 81.4780 -67710.9425 -931.8836 0.0000 0.0000 22053.7594 -27414.0202 311.6528 -49467.7796 -27243.7336 310.2576 -247.4324 -201.1992 309714.5806 16.0926 16.5151 PRESSURE: 43816000 579.482 -193.336 195.631 -193.336 171.404 -216.228 195.631 -216.228 971.045 GPRESSURE: 43816000 587.91 -316.162 101.124 -54.3797 274.051 -124.662 9.10393 -148.83 934 PRESSAVG: 43816000 -12.6938 -32.9058 28.6666 -32.9058 -52.8745 8.33841 28.6666 8.33841 5.82193 GPRESSAVG: 43816000 -12.3663 -33.5167 26.7608 -32.6864 -54.0611 7.39035 29.4286 10.4874 5.68315 TIMING: 43816000 CPU: 23786.2, 0.00890332/step Wall: 23786.2, 0.00890332/step, 15.2939 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43816000 1851.2839 10335.8977 6922.4733 83.4963 -67964.2323 -555.4185 0.0000 0.0000 21888.4639 -27438.0357 309.3169 -49326.4996 -27267.8817 308.5381 573.9771 598.6540 309537.6716 -19.9154 -20.2481 PRESSURE: 43816500 -248.528 22.2357 -54.7796 22.2357 -885.468 -286.106 -54.7796 -286.106 -201.726 GPRESSURE: 43816500 -109.579 67.9704 107.226 -83.851 -950.796 -284.141 -95.8531 -170.966 -237.544 PRESSAVG: 43816500 -4.36909 -3.09836 41.1439 -3.09836 -21.0644 17.9081 41.1439 17.9081 5.46922 GPRESSAVG: 43816500 -3.86835 -2.42711 41.264 -3.53014 -22.1778 18.2814 40.3211 16.9789 5.00128 TIMING: 43816500 CPU: 23790.7, 0.00889852/step Wall: 23790.7, 0.00889852/step, 15.2844 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43816500 1862.0471 10293.1400 6895.3665 92.9705 -67821.0115 -822.9378 0.0000 0.0000 21860.9399 -27639.4853 308.9280 -49500.4252 -27470.3471 309.4564 -445.2405 -432.6396 310999.6849 -6.6547 -7.0150 LDB: ============= START OF LOAD BALANCING ============== 23792.6 LDB: ============== END OF LOAD BALANCING =============== 23792.6 LDB: =============== DONE WITH MIGRATION ================ 23792.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23793 LDB: Largest compute 2597 load 0.041379 is 13.7% of average load 0.301796 LDB: Average compute 0.011394 is 3.8% of average load 0.301796 LDB: TIME 23793 LOAD: AVG 0.301796 MAX 0.327333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23793 LOAD: AVG 0.301796 MAX 0.327333 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23793 LOAD: AVG 0.301796 MAX 0.319736 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23793 LDB: =============== DONE WITH MIGRATION ================ 23793 Info: useSync: 1 useProxySync: 0 PRESSURE: 43817000 33.4549 96.5015 -378.202 96.5015 -50.7278 367.159 -378.202 367.159 -391.65 GPRESSURE: 43817000 79.9553 88.7026 -221.348 31.8671 -38.0708 286.65 -440.989 285.434 -336.259 PRESSAVG: 43817000 60.104 -16.2341 20.8499 -16.2341 -60.5126 49.6166 20.8499 49.6166 -13.0471 GPRESSAVG: 43817000 60.1903 -15.6416 20.0852 -16.0772 -60.1076 48.3837 20.6657 50.5081 -11.1099 TIMING: 43817000 CPU: 23795.2, 0.00893747/step Wall: 23795.2, 0.00893747/step, 15.3501 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43817000 1871.4868 10266.0919 6910.2068 90.4669 -67691.9367 -703.9613 0.0000 0.0000 21841.5410 -27416.1046 308.6538 -49257.6456 -27241.8438 309.5181 -136.3077 -98.1248 309871.4643 -4.4852 -3.6757 PRESSURE: 43817500 456.357 -475.288 81.5186 -475.288 -128.779 -148.695 81.5186 -148.695 181.62 GPRESSURE: 43817500 458.692 -351.815 64.6827 -473.217 -43.4954 -172.309 1.58154 -101.355 206.059 PRESSAVG: 43817500 72.0078 1.2464 7.98039 1.2464 -35.3648 -57.6096 7.98039 -57.6096 27.0069 GPRESSAVG: 43817500 72.8836 -0.117295 8.92408 1.25775 -35.1198 -57.6825 9.2526 -55.5315 27.4887 TIMING: 43817500 CPU: 23799.6, 0.00892321/step Wall: 23799.6, 0.00892321/step, 15.3244 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43817500 1803.6025 10325.1897 6888.1026 96.4614 -67765.6981 -635.3827 0.0000 0.0000 22020.4671 -27267.2575 311.1823 -49287.7245 -27091.7500 309.8346 169.7323 207.0852 310212.9610 21.2166 21.7508 PRESSURE: 43818000 635.297 -120.494 -170.318 -120.494 884.471 86.7846 -170.318 86.7846 594.068 GPRESSURE: 43818000 575.715 -37.3999 -6.66101 94.3997 1011.09 74.7463 -90.7853 -108.815 620.56 PRESSAVG: 43818000 12.8324 -48.5508 40.829 -48.5508 18.9381 -9.89444 40.829 -9.89444 35.0422 GPRESSAVG: 43818000 14.6385 -50.4517 39.1408 -48.134 17.445 -9.24219 41.1918 -9.59497 34.4616 TIMING: 43818000 CPU: 23804.1, 0.00891824/step Wall: 23804.1, 0.00891824/step, 15.3146 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43818000 1866.7731 10231.6635 6815.4364 79.6063 -67869.1537 -579.9798 0.0000 0.0000 21968.2696 -27487.3846 310.4447 -49455.6542 -27311.4440 310.0336 704.6119 735.7882 310145.1797 22.2709 22.1817 LDB: ============= START OF LOAD BALANCING ============== 23806.9 LDB: ============== END OF LOAD BALANCING =============== 23806.9 LDB: =============== DONE WITH MIGRATION ================ 23806.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23807.3 LDB: Largest compute 2520 load 0.043463 is 14.4% of average load 0.301889 LDB: Average compute 0.011405 is 3.8% of average load 0.301889 LDB: TIME 23807.3 LOAD: AVG 0.301889 MAX 0.324881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23807.3 LOAD: AVG 0.301889 MAX 0.324881 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23807.3 LOAD: AVG 0.301889 MAX 0.318709 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23807.3 LDB: =============== DONE WITH MIGRATION ================ 23807.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43818500 125.431 -155.294 54.4089 -155.294 278.292 -197.352 54.4089 -197.352 -321.616 GPRESSURE: 43818500 85.2313 249.485 38.2193 -216.858 268.667 -101.991 -95.0956 -173.999 -202.773 PRESSAVG: 43818500 45.6953 -51.6808 124.919 -51.6808 -28.1795 42.778 124.919 42.778 -31.6807 GPRESSAVG: 43818500 45.706 -50.427 126.513 -52.3242 -26.1148 42.507 126.941 39.529 -32.0177 TIMING: 43818500 CPU: 23808.5, 0.008924/step Wall: 23808.5, 0.008924/step, 15.3233 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43818500 1852.3556 10332.4818 6883.1681 76.3963 -67940.3523 -704.1501 0.0000 0.0000 21918.6146 -27581.4860 309.7430 -49500.1006 -27403.8522 309.5288 27.3691 50.3752 309555.8376 -4.7216 -4.1422 PRESSURE: 43819000 285.699 -15.6875 467.139 -15.6875 -47.7224 198.657 467.139 198.657 405.983 GPRESSURE: 43819000 408.623 67.7661 293.623 -16.2708 -106.897 224.96 105.885 236.383 444.39 PRESSAVG: 43819000 -2.02888 47.343 58.9198 47.343 -15.0853 -29.2399 58.9198 -29.2399 25.4007 GPRESSAVG: 43819000 -1.82733 43.2714 59.1911 49.7742 -16.0039 -30.378 58.2267 -27.3938 26.0536 TIMING: 43819000 CPU: 23813, 0.00896874/step Wall: 23813, 0.00896874/step, 15.3988 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43819000 1919.3054 10466.3176 6887.7882 88.8622 -68012.7276 -440.3339 0.0000 0.0000 21768.5953 -27322.1929 307.6230 -49090.7882 -27155.5418 309.1304 214.6530 248.7052 309612.2016 2.7621 2.7408 PRESSURE: 43819500 318.641 17.3018 57.5693 17.3018 285.024 249.506 57.5693 249.506 331.024 GPRESSURE: 43819500 418.568 -59.0143 -90.3341 -100.296 293.61 344.543 24.9865 -22.6488 302.673 PRESSAVG: 43819500 30.5068 7.39534 -30.277 7.39534 26.378 24.5439 -30.277 24.5439 -3.1576 GPRESSAVG: 43819500 30.637 8.09737 -28.4256 6.54993 26.6577 26.2149 -28.6823 23.909 -3.44548 TIMING: 43819500 CPU: 23817.5, 0.00891854/step Wall: 23817.5, 0.00891854/step, 15.3114 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43819500 1899.9339 10467.6185 6846.3300 96.0296 -67798.9396 -580.1680 0.0000 0.0000 22067.3318 -27001.8637 311.8446 -49069.1955 -26833.5224 310.6790 311.5629 338.2836 310807.9784 17.9091 17.9497 LDB: ============= START OF LOAD BALANCING ============== 23821.2 LDB: ============== END OF LOAD BALANCING =============== 23821.2 LDB: =============== DONE WITH MIGRATION ================ 23821.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23821.6 LDB: Largest compute 90 load 0.039396 is 13.1% of average load 0.300922 LDB: Average compute 0.011389 is 3.8% of average load 0.300922 LDB: TIME 23821.6 LOAD: AVG 0.300922 MAX 0.341351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23821.6 LOAD: AVG 0.300922 MAX 0.341351 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23821.6 LOAD: AVG 0.300922 MAX 0.31852 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23821.6 LDB: =============== DONE WITH MIGRATION ================ 23821.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43820000 WRITING COORDINATES TO RESTART FILE AT STEP 43820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43820000 -212.775 -205.491 -39.4547 -205.491 32.0897 29.4835 -39.4547 29.4835 234.892 GPRESSURE: 43820000 -195.903 -96.4476 80.6853 -27.2498 72.1917 18.1978 -95.3868 40.4142 272.508 PRESSAVG: 43820000 16.4313 27.7846 -13.4065 27.7846 0.949288 50.67 -13.4065 50.67 -11.6779 GPRESSAVG: 43820000 16.7487 24.9197 -14.6684 28.54 2.67197 50.7763 -11.9545 51.7415 -13.9596 TIMING: 43820000 CPU: 23821.9, 0.0089386/step Wall: 23821.9, 0.00893861/step, 15.3446 hours remaining, 3726.210938 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: 43820000 1833.2754 10391.8402 6843.7327 81.3433 -67843.9512 -679.9613 0.0000 0.0000 22224.3460 -27149.3749 314.0635 -49373.7209 -26972.0599 312.2189 18.0688 49.5989 311526.0092 1.9009 1.8203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43820000 PRESSURE: 43820500 250.885 72.2685 -31.865 72.2685 -284.746 -51.2071 -31.865 -51.2071 87.8904 GPRESSURE: 43820500 138.273 -107.432 -157.296 101.223 -270.277 -153.057 67.8951 15.7056 182.472 PRESSAVG: 43820500 0.926434 -15.6404 -16.2249 -15.6404 35.9947 -53.8497 -16.2249 -53.8497 22.0651 GPRESSAVG: 43820500 1.48154 -16.2725 -16.2217 -15.2092 37.7684 -53.3075 -17.0318 -54.9749 21.606 TIMING: 43820500 CPU: 23826.4, 0.00891944/step Wall: 23826.4, 0.00891944/step, 15.3105 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43820500 1836.4148 10341.3311 6950.8845 86.5636 -67906.8533 -610.3960 0.0000 0.0000 22089.7366 -27212.3188 312.1612 -49302.0554 -27025.0703 311.0230 18.0098 16.8224 310047.7340 19.6621 20.2853 PRESSURE: 43821000 799.674 -307.157 482.607 -307.157 156.194 77.7078 482.607 77.7078 188.036 GPRESSURE: 43821000 873.547 -193.116 336.297 -171.112 198.763 130.905 228.257 -92.5804 127.938 PRESSAVG: 43821000 13.66 -97.5768 36.6404 -97.5768 7.89643 -11.5612 36.6404 -11.5612 15.6489 GPRESSAVG: 43821000 15.2034 -100.181 39.2836 -96.8707 6.93259 -11.0385 36.2428 -11.5218 15.0851 TIMING: 43821000 CPU: 23830.9, 0.00896956/step Wall: 23830.9, 0.00896956/step, 15.3953 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43821000 1812.2508 10345.6066 6823.1564 79.9397 -67731.9045 -741.8564 0.0000 0.0000 21882.3071 -27530.5005 309.2299 -49412.8075 -27365.1694 310.5187 381.3011 400.0829 310072.6847 12.4018 12.4070 LDB: ============= START OF LOAD BALANCING ============== 23835.5 LDB: ============== END OF LOAD BALANCING =============== 23835.5 LDB: =============== DONE WITH MIGRATION ================ 23835.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23835.9 LDB: Largest compute 100 load 0.038658 is 12.8% of average load 0.302409 LDB: Average compute 0.011422 is 3.8% of average load 0.302409 LDB: TIME 23835.9 LOAD: AVG 0.302409 MAX 0.3253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23835.9 LOAD: AVG 0.302409 MAX 0.3253 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23835.9 LOAD: AVG 0.302409 MAX 0.320384 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23835.9 LDB: =============== DONE WITH MIGRATION ================ 23835.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43821500 109.798 165.988 88.2339 165.988 233.042 349.205 88.2339 349.205 -157.617 GPRESSURE: 43821500 132.718 112.057 -35.1114 64.0065 372.309 327.403 174.617 267.35 -262.295 PRESSAVG: 43821500 7.16915 0.6272 -15.3061 0.6272 -34.3377 86.8128 -15.3061 86.8128 -8.79183 GPRESSAVG: 43821500 8.39367 0.158704 -17.0473 -1.92029 -34.7478 87.2993 -12.1508 87.4746 -8.43818 TIMING: 43821500 CPU: 23835.3, 0.00889787/step Wall: 23835.3, 0.00889787/step, 15.271 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43821500 1899.7657 10304.7271 6868.3189 82.9073 -67883.2418 -666.2111 0.0000 0.0000 21984.5710 -27409.1628 310.6751 -49393.7338 -27234.5304 309.9939 61.7408 80.9107 310109.6956 -11.9868 -11.5974 PRESSURE: 43822000 -25.4488 71.982 -152.54 71.982 -237.904 -146.483 -152.54 -146.483 60.5597 GPRESSURE: 43822000 -3.9162 -100.893 -94.4405 3.19994 -135.489 -165.112 156.357 -158.565 -14.8285 PRESSAVG: 43822000 70.1265 33.053 16.4255 33.053 7.5844 34.5852 16.4255 34.5852 9.49694 GPRESSAVG: 43822000 71.2896 35.0831 17.9732 34.9272 7.04289 33.6672 16.0095 37.124 9.34386 TIMING: 43822000 CPU: 23839.8, 0.0089412/step Wall: 23839.8, 0.0089412/step, 15.3441 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43822000 1842.0370 10465.9615 6860.9634 73.7625 -68155.4655 -595.4750 0.0000 0.0000 21698.8011 -27809.4150 306.6367 -49508.2161 -27642.6543 309.0240 -67.5979 -51.4111 308538.0620 29.0693 29.2254 PRESSURE: 43822500 -110.793 -60.8835 237.729 -60.8835 35.0382 -104.801 237.729 -104.801 442.779 GPRESSURE: 43822500 -107.362 -171.641 198.455 -40.8929 71.4494 -66.6206 131.711 -22.1079 490.878 PRESSAVG: 43822500 -11.9565 13.1291 13.4937 13.1291 38.8996 25.1801 13.4937 25.1801 -31.9016 GPRESSAVG: 43822500 -11.2305 14.2459 12.7928 11.1872 37.948 25.306 11.8555 24.1669 -31.5842 TIMING: 43822500 CPU: 23844.3, 0.00891594/step Wall: 23844.3, 0.00891594/step, 15.2995 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43822500 1871.6612 10386.1619 6830.5362 78.5193 -67873.4260 -663.9943 0.0000 0.0000 22123.2333 -27247.3084 312.6346 -49370.5417 -27071.6422 309.1163 122.3416 151.6551 308711.9626 -1.6529 -1.6222 LDB: ============= START OF LOAD BALANCING ============== 23849.8 LDB: ============== END OF LOAD BALANCING =============== 23849.8 LDB: =============== DONE WITH MIGRATION ================ 23849.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23850.2 LDB: Largest compute 1398 load 0.040412 is 13.4% of average load 0.301908 LDB: Average compute 0.011393 is 3.8% of average load 0.301908 LDB: TIME 23850.2 LOAD: AVG 0.301908 MAX 0.334067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23850.2 LOAD: AVG 0.301908 MAX 0.334067 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23850.2 LOAD: AVG 0.301908 MAX 0.319547 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23850.2 LDB: =============== DONE WITH MIGRATION ================ 23850.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43823000 -543.82 209.758 543.512 209.758 244.995 -52.0533 543.512 -52.0533 -229.689 GPRESSURE: 43823000 -416.064 87.964 442.289 218.664 124.126 162.315 342.874 22.3753 -214.875 PRESSAVG: 43823000 15.6795 2.17624 -88.3215 2.17624 29.1152 -7.18144 -88.3215 -7.18144 5.73992 GPRESSAVG: 43823000 16.0336 3.2011 -88.5158 1.55888 28.9429 -8.95148 -88.7487 -7.64422 6.36945 TIMING: 43823000 CPU: 23848.8, 0.00896578/step Wall: 23848.8, 0.00896578/step, 15.3838 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43823000 1846.2329 10412.1388 6854.4669 84.0407 -67830.8801 -649.0180 0.0000 0.0000 22053.7639 -27229.2549 311.6529 -49283.0188 -27058.4077 310.6572 -176.1711 -168.9378 310577.7181 16.8449 17.1153 PRESSURE: 43823500 314.553 -351.929 10.5783 -351.929 10.8819 234.417 10.5783 234.417 285.886 GPRESSURE: 43823500 326.705 -306.792 -125.657 -341.244 -60.7268 322.995 -171.58 147.394 408.972 PRESSAVG: 43823500 12.1421 32.3369 -29.123 32.3369 91.0124 34.0229 -29.123 34.0229 15.6276 GPRESSAVG: 43823500 14.721 31.0257 -31.1253 32.4943 90.7346 36.6466 -30.9015 33.9187 14.9513 TIMING: 43823500 CPU: 23853.2, 0.0089824/step Wall: 23853.2, 0.0089824/step, 15.4111 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43823500 1896.2703 10360.9806 6883.2161 86.1760 -67879.6957 -520.6897 0.0000 0.0000 22113.9008 -27059.8416 312.5027 -49173.7424 -26885.3781 311.3414 203.7735 224.9833 310274.4095 39.5940 40.1356 PRESSURE: 43824000 757.071 638.067 -60.1146 638.067 31.7485 348.57 -60.1146 348.57 863.964 GPRESSURE: 43824000 709.76 535.319 -119.746 516.176 220.566 308.653 -238.927 312.472 781.367 PRESSAVG: 43824000 -1.16598 23.0575 -67.6945 23.0575 22.3859 16.1203 -67.6945 16.1203 9.7737 GPRESSAVG: 43824000 -1.58121 22.7973 -65.1054 23.5197 23.0275 14.1889 -67.8361 15.1436 10.5158 TIMING: 43824000 CPU: 23857.8, 0.009071/step Wall: 23857.8, 0.009071/step, 15.5618 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43824000 1829.5314 10353.6325 6894.6008 90.9193 -67554.3757 -699.2880 0.0000 0.0000 22141.0106 -26943.9691 312.8858 -49084.9797 -26759.1980 312.3907 550.9278 570.5646 312494.1557 10.3312 10.6540 PRESSURE: 43824500 382.527 36.5196 -108.007 36.5196 157.942 259.194 -108.007 259.194 -338.323 GPRESSURE: 43824500 472.623 142.073 -69.4136 -149.563 108.048 188.751 -184.692 223.933 -303.049 PRESSAVG: 43824500 48.9911 33.2182 9.14579 33.2182 -9.20817 59.4634 9.14579 59.4634 -27.0921 GPRESSAVG: 43824500 49.8162 31.7472 8.80405 31.0773 -10.4005 60.2607 6.47523 60.7394 -25.5531 TIMING: 43824500 CPU: 23862.2, 0.00891507/step Wall: 23862.2, 0.00891507/step, 15.2931 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43824500 1882.9454 10430.9828 6903.3464 84.9439 -67703.7030 -668.8106 0.0000 0.0000 22285.7766 -26784.5186 314.9316 -49070.2952 -26598.7848 311.6331 67.3821 92.5405 310161.9948 4.2303 4.6209 LDB: ============= START OF LOAD BALANCING ============== 23864.2 LDB: ============== END OF LOAD BALANCING =============== 23864.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 23864.2 LDB: ============= START OF LOAD BALANCING ============== 23864.5 LDB: Largest compute 137 load 0.038423 is 12.8% of average load 0.300699 LDB: Average compute 0.011367 is 3.8% of average load 0.300699 LDB: TIME 23864.5 LOAD: AVG 0.300699 MAX 0.324628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23864.5 LOAD: AVG 0.300699 MAX 0.324628 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23864.5 LOAD: AVG 0.300699 MAX 0.317943 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23864.6 LDB: =============== DONE WITH MIGRATION ================ 23864.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43825000 WRITING COORDINATES TO RESTART FILE AT STEP 43825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43825000 -28.3856 312.963 -91.8646 312.963 148.936 -23.5338 -91.8646 -23.5338 758.257 GPRESSURE: 43825000 21.4525 406.339 -41.0911 190.514 268.56 51.3568 -273.265 -117.719 597.224 PRESSAVG: 43825000 55.2471 51.099 -9.70872 51.099 -17.6379 10.3044 -9.70871 10.3044 3.01344 GPRESSAVG: 43825000 54.8061 50.1917 -11.5253 51.6767 -17.6735 7.52359 -10.2821 11.834 1.75045 TIMING: 43825000 CPU: 23866.7, 0.0089618/step Wall: 23866.7, 0.00896181/step, 15.372 hours remaining, 3726.210938 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: 43825000 1884.4251 10319.6821 6930.6293 81.6081 -67758.8617 -638.8420 0.0000 0.0000 21979.4677 -27201.8914 310.6030 -49181.3591 -27038.9303 311.2961 292.9356 295.7456 310755.6201 13.5409 12.9610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43825000 PRESSURE: 43825500 423.383 297.308 137.125 297.308 153.763 -50.3666 137.125 -50.3666 244.422 GPRESSURE: 43825500 174.769 274.469 129.285 136.364 377.191 -159.198 74.7163 -4.51144 428.599 PRESSAVG: 43825500 58.4118 25.1077 1.26937 25.1077 -54.6437 65.1478 1.26937 65.1478 -9.50881 GPRESSAVG: 43825500 57.868 27.4592 0.713904 24.9607 -52.741 65.2263 2.59274 67.1928 -8.6418 TIMING: 43825500 CPU: 23871.2, 0.00891555/step Wall: 23871.2, 0.00891555/step, 15.2914 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43825500 1793.3506 10406.8398 6895.5739 80.6850 -67881.6961 -481.6364 0.0000 0.0000 21759.3618 -27427.5214 307.4925 -49186.8832 -27258.6360 309.9138 273.8563 326.8529 311314.6952 -1.9136 -1.1716 PRESSURE: 43826000 -185.609 73.0743 202.386 73.0743 -83.5056 35.6025 202.386 35.6025 436.761 GPRESSURE: 43826000 -29.1777 38.4375 175.087 154.54 -79.8287 153.905 -64.7934 -45.9276 319.144 PRESSAVG: 43826000 62.7124 27.9245 -0.288693 27.9245 -41.7087 69.2937 -0.288693 69.2937 12.5417 GPRESSAVG: 43826000 63.3225 26.4895 0.562517 29.2724 -42.2722 71.3013 -0.663036 67.2454 12.9649 TIMING: 43826000 CPU: 23875.6, 0.00894515/step Wall: 23875.6, 0.00894515/step, 15.3409 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43826000 1816.0824 10281.1815 6790.5306 83.7245 -67806.1787 -537.9384 0.0000 0.0000 21973.9043 -27398.6939 310.5243 -49372.5981 -27225.3595 309.3113 55.8823 70.0458 311603.9771 11.1818 11.3384 LDB: ============= START OF LOAD BALANCING ============== 23878.5 LDB: ============== END OF LOAD BALANCING =============== 23878.5 LDB: =============== DONE WITH MIGRATION ================ 23878.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23878.8 LDB: Largest compute 104 load 0.041481 is 13.8% of average load 0.300516 LDB: Average compute 0.011312 is 3.8% of average load 0.300516 LDB: TIME 23878.9 LOAD: AVG 0.300516 MAX 0.324543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23878.9 LOAD: AVG 0.300516 MAX 0.324543 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23878.9 LOAD: AVG 0.300516 MAX 0.318367 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23878.9 LDB: =============== DONE WITH MIGRATION ================ 23878.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43826500 136.191 -16.7729 144.786 -16.7729 186.932 -221.416 144.786 -221.416 797.128 GPRESSURE: 43826500 -77.4932 54.6267 464.3 65.7527 320.096 -144.774 140.994 -224.611 952.533 PRESSAVG: 43826500 49.0222 15.8171 -2.31507 15.8171 -43.4203 23.7641 -2.31507 23.7641 5.5256 GPRESSAVG: 43826500 49.7989 16.2169 -3.93752 15.6755 -44.0983 22.8198 -1.49136 27.5188 6.0239 TIMING: 43826500 CPU: 23880.1, 0.00893832/step Wall: 23880.1, 0.00893832/step, 15.328 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43826500 1877.3722 10308.2560 6885.0829 69.4457 -67895.1541 -493.2766 0.0000 0.0000 21768.5506 -27479.7232 307.6224 -49248.2739 -27309.8474 309.1609 373.4170 398.3785 311567.0090 3.7092 3.9082 PRESSURE: 43827000 -34.8893 160.093 -307.891 160.093 -34.0124 290.163 -307.891 290.163 -455.426 GPRESSURE: 43827000 58.3933 141.737 -229.311 163.532 -14.485 228.414 -423.099 345.402 -512.867 PRESSAVG: 43827000 58.0004 -30.2707 52.6225 -30.2707 -31.4224 45.8088 52.6225 45.8088 14.4447 GPRESSAVG: 43827000 56.5883 -31.6522 52.6363 -28.1011 -33.1315 48.4215 52.6675 44.3583 15.418 TIMING: 43827000 CPU: 23884.6, 0.00888416/step Wall: 23884.6, 0.00888416/step, 15.2339 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43827000 1862.9707 10351.6414 6888.8317 82.2786 -67693.9443 -705.9882 0.0000 0.0000 21713.5772 -27500.6328 306.8455 -49214.2100 -27328.3965 308.8600 -174.7759 -156.3197 310342.4305 13.6743 12.9583 PRESSURE: 43827500 -56.9993 81.2075 -434.927 81.2075 -607.688 166.457 -434.927 166.457 -548.973 GPRESSURE: 43827500 -151.427 114.62 -429.95 106.789 -554.701 176.42 -327.709 186.963 -429.902 PRESSAVG: 43827500 52.8281 -2.40562 -34.7854 -2.40562 -26.5645 -18.4764 -34.7854 -18.4764 -25.788 GPRESSAVG: 43827500 52.0991 -4.604 -33.6876 -2.36736 -27.3049 -21.894 -31.6804 -17.7456 -24.9931 TIMING: 43827500 CPU: 23889, 0.00888325/step Wall: 23889, 0.00888325/step, 15.2311 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43827500 1914.8573 10490.4933 6862.2704 87.9513 -67353.3460 -886.1246 0.0000 0.0000 21856.1369 -27027.7613 308.8601 -48883.8982 -26852.3177 310.2962 -404.5536 -378.6765 311827.5990 0.1585 -0.0663 LDB: ============= START OF LOAD BALANCING ============== 23892.7 LDB: ============== END OF LOAD BALANCING =============== 23892.7 LDB: =============== DONE WITH MIGRATION ================ 23892.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23893.1 LDB: Largest compute 2940 load 0.035956 is 11.9% of average load 0.302762 LDB: Average compute 0.011378 is 3.8% of average load 0.302762 LDB: TIME 23893.1 LOAD: AVG 0.302762 MAX 0.330321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23893.1 LOAD: AVG 0.302762 MAX 0.330321 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23893.1 LOAD: AVG 0.302762 MAX 0.320907 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23893.1 LDB: =============== DONE WITH MIGRATION ================ 23893.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43828000 27.7675 24.8254 581.05 24.8254 -11.9301 -294.698 581.05 -294.698 -224.56 GPRESSURE: 43828000 98.3326 -143.413 490.714 -66.5788 -44.8126 -268.145 491.98 -295.243 -250.295 PRESSAVG: 43828000 22.1615 13.8979 1.4571 13.8979 26.8373 -21.6159 1.4571 -21.6159 21.341 GPRESSAVG: 43828000 23.2447 12.997 1.23537 13.7881 27.0235 -20.5195 0.28938 -22.1698 19.6677 TIMING: 43828000 CPU: 23893.5, 0.00897963/step Wall: 23893.5, 0.00897963/step, 15.3951 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43828000 1903.4365 10378.2555 6860.1189 87.8280 -67604.2097 -608.2693 0.0000 0.0000 21886.1869 -27096.6533 309.2848 -48982.8402 -26921.0944 310.4996 -69.5744 -65.5917 311683.8150 23.4466 23.3120 PRESSURE: 43828500 -590.382 -176.09 -449.689 -176.09 -12.2745 -141.658 -449.689 -141.658 -508.519 GPRESSURE: 43828500 -685.91 -92.7981 -469.969 -81.2753 89.9206 -27.8284 -267.016 -174.967 -470.733 PRESSAVG: 43828500 -82.7841 21.9258 4.26947 21.9258 29.2828 -65.9818 4.26947 -65.9818 26.8085 GPRESSAVG: 43828500 -82.4684 21.3042 4.0144 24.0731 29.4468 -64.9977 4.78031 -65.6855 28.1203 TIMING: 43828500 CPU: 23898, 0.0089472/step Wall: 23898, 0.0089472/step, 15.3382 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43828500 1851.3659 10418.0411 6892.3269 81.3236 -67559.2967 -811.1057 0.0000 0.0000 22030.0802 -27097.2648 311.3182 -49127.3450 -26913.9045 311.7457 -370.3916 -355.5742 310726.3806 -8.8976 -8.3004 PRESSURE: 43829000 564.759 -183.631 -319.484 -183.631 -469.135 -26.326 -319.484 -26.326 -148.168 GPRESSURE: 43829000 523.556 114.48 -278.668 -30.9353 -552.064 124.253 -266.349 -135.926 -6.59779 PRESSAVG: 43829000 70.384 1.40933 46.8642 1.40933 -44.0383 -1.63149 46.8642 -1.63149 29.9354 GPRESSAVG: 43829000 70.1735 3.17246 46.4208 2.42333 -43.8826 -3.45716 45.9795 -2.89592 29.7417 TIMING: 43829000 CPU: 23902.4, 0.00891924/step Wall: 23902.4, 0.00891924/step, 15.2891 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43829000 1852.9845 10488.8723 6881.5280 85.0787 -67715.3370 -629.7304 0.0000 0.0000 21832.1351 -27204.4688 308.5209 -49036.6039 -27030.4473 310.4033 -17.5144 -11.7019 310359.4522 18.7604 18.6775 LDB: ============= START OF LOAD BALANCING ============== 23907 LDB: ============== END OF LOAD BALANCING =============== 23907 LDB: =============== DONE WITH MIGRATION ================ 23907 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23907.4 LDB: Largest compute 2600 load 0.037768 is 12.5% of average load 0.301761 LDB: Average compute 0.011366 is 3.8% of average load 0.301761 LDB: TIME 23907.4 LOAD: AVG 0.301761 MAX 0.326676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23907.4 LOAD: AVG 0.301761 MAX 0.326676 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23907.4 LOAD: AVG 0.301761 MAX 0.319501 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23907.4 LDB: =============== DONE WITH MIGRATION ================ 23907.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43829500 264.285 9.65911 41.8192 9.65911 -114.784 -154.614 41.8192 -154.614 -200.265 GPRESSURE: 43829500 297.831 107.921 -29.5223 110.475 -107.449 -216.426 207.938 47.3803 -145.343 PRESSAVG: 43829500 -7.67524 22.8868 2.69243 22.8868 -25.0128 -23.8267 2.69243 -23.8266 -20.5194 GPRESSAVG: 43829500 -7.04058 23.5107 2.21589 22.7569 -25.5854 -22.6799 3.47994 -25.6255 -21.0647 TIMING: 43829500 CPU: 23906.9, 0.00894162/step Wall: 23906.9, 0.00894162/step, 15.3262 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43829500 1900.0657 10415.0442 6915.9857 84.4267 -67726.5520 -675.9624 0.0000 0.0000 22115.7272 -26971.2651 312.5285 -49086.9922 -26800.7122 310.8084 -16.9215 15.0127 309431.8411 -17.7358 -17.8969 WRITING COORDINATES TO DCD FILE AT STEP 43830000 WRITING COORDINATES TO RESTART FILE AT STEP 43830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43830000 -453.776 223.259 17.559 223.259 -137.73 328.411 17.559 328.411 93.9128 GPRESSURE: 43830000 -317.452 95.9551 -53.6131 130.098 -166.748 253.392 156.084 63.7035 46.374 PRESSAVG: 43830000 0.0149824 -19.3684 6.0314 -19.3684 6.48072 54.4824 6.0314 54.4824 -26.5813 GPRESSAVG: 43830000 -1.05628 -17.9846 3.50258 -21.4022 8.12816 54.3267 5.4731 53.4901 -26.4114 TIMING: 43830000 CPU: 23911.4, 0.00899384/step Wall: 23911.4, 0.00899384/step, 15.4144 hours remaining, 3726.210938 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: 43830000 1874.9049 10442.5978 6864.9062 75.3111 -67710.9232 -727.9767 0.0000 0.0000 22028.5683 -27152.6118 311.2968 -49181.1801 -26975.7308 311.2497 -165.8643 -145.9420 310449.5547 -6.6952 -6.4465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43830000 PRESSURE: 43830500 -546.856 -223.561 -286.913 -223.561 -193.835 -410.934 -286.913 -410.934 -330.059 GPRESSURE: 43830500 -503.736 -263.256 -114.578 -264.462 -157.576 -329.311 -136.131 -448.953 -333.889 PRESSAVG: 43830500 -30.1432 -91.778 9.86685 -91.778 52.3731 -7.50732 9.86685 -7.50732 1.69432 GPRESSAVG: 43830500 -30.0064 -93.036 10.205 -92.9941 51.6694 -8.85406 8.33756 -6.03327 4.02259 TIMING: 43830500 CPU: 23915.9, 0.00894806/step Wall: 23915.9, 0.00894807/step, 15.3347 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43830500 1890.3902 10482.9396 6916.4878 70.6647 -67524.3180 -911.3003 0.0000 0.0000 22106.7577 -26968.3784 312.4018 -49075.1360 -26801.2614 311.3780 -356.9166 -331.7335 310113.4327 7.9747 8.5619 LDB: ============= START OF LOAD BALANCING ============== 23921.4 LDB: ============== END OF LOAD BALANCING =============== 23921.4 LDB: =============== DONE WITH MIGRATION ================ 23921.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23921.8 LDB: Largest compute 2597 load 0.038235 is 12.7% of average load 0.300439 LDB: Average compute 0.011393 is 3.8% of average load 0.300439 LDB: TIME 23921.8 LOAD: AVG 0.300439 MAX 0.330884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23921.8 LOAD: AVG 0.300439 MAX 0.330884 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23921.8 LOAD: AVG 0.300439 MAX 0.318337 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23921.8 LDB: =============== DONE WITH MIGRATION ================ 23921.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43831000 249.67 -143.826 -476.961 -143.826 -33.7729 -177.402 -476.961 -177.402 -41.6359 GPRESSURE: 43831000 290.723 -300.784 -487.789 -99.8292 -46.8302 -186.551 -439.639 40.7649 -17.5624 PRESSAVG: 43831000 124.979 -52.6602 -32.2077 -52.6602 -11.5425 -30.4306 -32.2077 -30.4306 1.33765 GPRESSAVG: 43831000 124.539 -55.0294 -32.3346 -52.3578 -12.4903 -28.0809 -31.0039 -29.388 1.04073 TIMING: 43831000 CPU: 23920.4, 0.00896774/step Wall: 23920.4, 0.00896773/step, 15.3672 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43831000 1891.1373 10341.4348 6877.1806 85.3110 -67890.4193 -523.1788 0.0000 0.0000 22059.3941 -27159.1403 311.7324 -49218.5344 -26992.6295 311.6481 58.0870 75.4434 309893.0895 38.2582 37.6966 PRESSURE: 43831500 -582.071 289.995 10.2851 289.995 134.182 172.483 10.2851 172.483 -252.173 GPRESSURE: 43831500 -570.188 321.04 -79.3514 40.8098 99.5912 42.3963 32.4991 191.37 -247.974 PRESSAVG: 43831500 55.8948 -47.3135 -24.4024 -47.3135 -61.1781 25.4039 -24.4024 25.4039 -22.7455 GPRESSAVG: 43831500 57.2094 -48.2124 -24.54 -47.4203 -59.9192 25.3935 -24.4117 25.2602 -21.395 TIMING: 43831500 CPU: 23924.8, 0.00892549/step Wall: 23924.8, 0.00892549/step, 15.2936 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43831500 1862.0885 10197.4174 6875.3288 77.7049 -67602.8376 -652.7429 0.0000 0.0000 22000.7567 -27242.2841 310.9038 -49243.0408 -27070.1361 310.3217 -233.3539 -239.5235 311627.4876 -9.3429 -8.0349 PRESSURE: 43832000 519.347 -33.944 -269.398 -33.944 -38.9663 276.781 -269.398 276.781 995.368 GPRESSURE: 43832000 729.426 -19.5718 -149.809 -92.8298 -192.718 282.484 15.5801 368.567 950.678 PRESSAVG: 43832000 -15.7001 -47.5044 8.36093 -47.5044 -8.33447 -9.90624 8.36093 -9.90624 0.123406 GPRESSAVG: 43832000 -15.2096 -46.6366 8.9584 -46.0644 -12.3616 -10.767 12.3756 -8.41937 0.873212 TIMING: 43832000 CPU: 23929.2, 0.00886069/step Wall: 23929.2, 0.00886069/step, 15.1813 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43832000 1814.3801 10293.9362 6882.6444 84.2731 -68198.4111 -326.1838 0.0000 0.0000 22065.7636 -27383.5975 311.8224 -49449.3611 -27206.1860 309.6013 491.9164 495.7957 310502.4854 -7.9704 -8.8994 PRESSURE: 43832500 -451.889 -109.864 211.641 -109.864 -603.863 -348.73 211.641 -348.73 -757.356 GPRESSURE: 43832500 -545.263 -92.4216 276.983 -40.9452 -470.768 -315.969 477.955 -339.8 -752.915 PRESSAVG: 43832500 42.4031 -2.32701 -2.84997 -2.32701 -54.1222 0.899084 -2.84997 0.899084 -17.3405 GPRESSAVG: 43832500 41.7214 -2.75538 -3.36848 -2.93398 -52.0699 1.04819 -4.48917 -0.363079 -16.5547 TIMING: 43832500 CPU: 23933.7, 0.00893647/step Wall: 23933.7, 0.00893647/step, 15.3099 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43832500 1874.2253 10377.4752 6862.7461 77.5969 -67550.8370 -815.1575 0.0000 0.0000 21886.9021 -27287.0489 309.2949 -49173.9511 -27120.5763 309.4509 -604.3693 -589.6487 310488.6194 -9.6865 -8.9677 LDB: ============= START OF LOAD BALANCING ============== 23935.7 LDB: ============== END OF LOAD BALANCING =============== 23935.7 LDB: =============== DONE WITH MIGRATION ================ 23935.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23936 LDB: Largest compute 104 load 0.037230 is 12.4% of average load 0.300629 LDB: Average compute 0.011350 is 3.8% of average load 0.300629 LDB: TIME 23936 LOAD: AVG 0.300629 MAX 0.321293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23936 LOAD: AVG 0.300629 MAX 0.321293 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23936 LOAD: AVG 0.300629 MAX 0.318582 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23936 LDB: =============== DONE WITH MIGRATION ================ 23936 Info: useSync: 1 useProxySync: 0 PRESSURE: 43833000 183.144 257.163 25.4582 257.163 -81.8336 -517.893 25.4582 -517.893 43.3018 GPRESSURE: 43833000 260.991 266.627 80.8656 256.484 -137.024 -444.595 294.688 -301.235 45.7451 PRESSAVG: 43833000 -41.5675 -26.0684 -17.2411 -26.0684 19.1565 48.0779 -17.2411 48.0779 -16.7453 GPRESSAVG: 43833000 -41.2687 -26.59 -16.3237 -26.5898 16.5396 47.8992 -14.827 47.7155 -16.0018 TIMING: 43833000 CPU: 23938.2, 0.00895051/step Wall: 23938.2, 0.00895051/step, 15.3327 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43833000 1891.7040 10394.8929 6916.3419 80.8713 -67927.6083 -773.5127 0.0000 0.0000 21868.8011 -27548.5098 309.0391 -49417.3109 -27379.4015 309.9497 48.2041 56.5710 309874.9038 -13.0521 -13.5770 PRESSURE: 43833500 -425.288 -46.437 -293.464 -46.437 -607.013 129.6 -293.464 129.6 -259.439 GPRESSURE: 43833500 -455.27 -36.3759 -369.841 -58.3469 -522.563 3.89424 -34.8076 233.659 -208.086 PRESSAVG: 43833500 54.2732 31.4491 -18.1363 31.4491 -3.61608 -2.12653 -18.1363 -2.12653 -1.59239 GPRESSAVG: 43833500 53.2449 33.5496 -18.667 31.8854 -3.28786 -1.97639 -19.7922 -0.453992 -1.41623 TIMING: 43833500 CPU: 23942.7, 0.00895336/step Wall: 23942.7, 0.00895336/step, 15.3364 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43833500 1907.8369 10223.9629 6849.4107 83.5654 -67799.0532 -776.1052 0.0000 0.0000 21798.2298 -27712.1526 308.0418 -49510.3824 -27537.0613 309.3645 -430.5799 -395.3062 309788.1341 16.3549 16.1803 PRESSURE: 43834000 -137.59 45.4234 -135.721 45.4234 59.7393 219.309 -135.721 219.309 -255.79 GPRESSURE: 43834000 -1.60592 -84.3206 -41.2532 -46.0879 10.6241 239.642 -181.278 106.78 -237.956 PRESSAVG: 43834000 -14.0675 -30.842 5.1246 -30.842 38.101 -1.4899 5.1246 -1.4899 26.8171 GPRESSAVG: 43834000 -13.5826 -29.5106 5.79737 -29.915 37.4446 -1.50216 3.94251 -2.02209 26.1256 TIMING: 43834000 CPU: 23947.1, 0.00888514/step Wall: 23947.1, 0.00888514/step, 15.2183 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43834000 1835.2154 10275.2488 6828.3813 76.7476 -67681.9306 -857.0788 0.0000 0.0000 21725.7573 -27797.6591 307.0176 -49523.4164 -27628.9704 307.3426 -111.2136 -76.3125 310270.1977 16.9502 16.6625 LDB: ============= START OF LOAD BALANCING ============== 23949.9 LDB: ============== END OF LOAD BALANCING =============== 23949.9 LDB: =============== DONE WITH MIGRATION ================ 23949.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23950.3 LDB: Largest compute 2485 load 0.038783 is 12.9% of average load 0.301334 LDB: Average compute 0.011381 is 3.8% of average load 0.301334 LDB: TIME 23950.3 LOAD: AVG 0.301334 MAX 0.331892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23950.3 LOAD: AVG 0.301334 MAX 0.331892 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23950.3 LOAD: AVG 0.301334 MAX 0.317251 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23950.3 LDB: =============== DONE WITH MIGRATION ================ 23950.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43834500 460.541 -138.305 -15.2501 -138.305 -257.068 236.068 -15.2501 236.068 694.673 GPRESSURE: 43834500 561.423 -153.198 21.4986 -72.2971 -296.667 291.283 -101.781 265.992 699.496 PRESSAVG: 43834500 -16.761 -43.9105 -50.5728 -43.9105 -8.19616 -60.262 -50.5728 -60.262 5.93206 GPRESSAVG: 43834500 -18.4414 -44.4509 -47.9774 -44.3445 -8.98577 -57.7737 -51.806 -61.2765 4.99645 TIMING: 43834500 CPU: 23951.6, 0.00893474/step Wall: 23951.6, 0.00893474/step, 15.302 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43834500 1836.0320 10367.8711 6832.7293 82.8608 -68027.6192 -649.2546 0.0000 0.0000 22002.0856 -27555.2950 310.9226 -49557.3806 -27377.3784 308.1821 299.3821 321.4172 308909.7303 -6.3417 -7.4769 WRITING COORDINATES TO DCD FILE AT STEP 43835000 WRITING COORDINATES TO RESTART FILE AT STEP 43835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43835000 128.469 27.1815 212.266 27.1815 185.202 -65.2003 212.266 -65.2003 109.602 GPRESSURE: 43835000 229 140.06 -6.83778 -77.5095 216.768 -242.483 6.68505 -180.086 82.9711 PRESSAVG: 43835000 -36.0844 -39.003 -76.3742 -39.003 11.4264 -12.4747 -76.3742 -12.4747 4.38342 GPRESSAVG: 43835000 -35.6721 -39.4363 -75.3538 -37.9303 11.2259 -11.8105 -75.5273 -12.8437 3.77636 TIMING: 43835000 CPU: 23956, 0.00893836/step Wall: 23956, 0.00893836/step, 15.3069 hours remaining, 3726.210938 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: 43835000 1896.6829 10363.8986 6891.1915 81.3898 -67968.5204 -566.2740 0.0000 0.0000 21913.3343 -27388.2973 309.6684 -49301.6316 -27216.7695 309.7148 141.0910 176.2464 310861.6613 -6.7582 -6.8899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43835000 PRESSURE: 43835500 367.501 -157.003 -125.668 -157.003 62.0435 60.5266 -125.668 60.5266 -350.826 GPRESSURE: 43835500 448.099 -183.269 -318.202 118.376 52.9692 53.8114 33.5205 5.03678 -421.203 PRESSAVG: 43835500 -59.8279 -21.2124 -6.37584 -21.2124 -17.4061 -2.35948 -6.37584 -2.35948 35.5582 GPRESSAVG: 43835500 -59.9826 -21.8559 -7.13065 -20.8026 -18.2721 -3.07345 -6.41213 -2.73214 35.0995 TIMING: 43835500 CPU: 23960.5, 0.00889777/step Wall: 23960.5, 0.00889777/step, 15.2362 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43835500 1844.0767 10259.9747 6889.7861 103.5971 -67699.5784 -776.3876 0.0000 0.0000 22052.9612 -27325.5702 311.6415 -49378.5314 -27144.1554 310.7859 26.2394 26.6216 310445.5044 -13.8919 -14.3851 LDB: ============= START OF LOAD BALANCING ============== 23964.2 LDB: ============== END OF LOAD BALANCING =============== 23964.2 LDB: =============== DONE WITH MIGRATION ================ 23964.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23964.6 LDB: Largest compute 2485 load 0.039527 is 13.1% of average load 0.301652 LDB: Average compute 0.011348 is 3.8% of average load 0.301652 LDB: TIME 23964.6 LOAD: AVG 0.301652 MAX 0.32363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23964.6 LOAD: AVG 0.301652 MAX 0.32363 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23964.6 LOAD: AVG 0.301652 MAX 0.319654 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23964.6 LDB: =============== DONE WITH MIGRATION ================ 23964.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43836000 -181.265 -41.0821 187.86 -41.0821 -657.013 -367.364 187.86 -367.364 372.383 GPRESSURE: 43836000 -185.296 157.598 59.4351 -69.3502 -475.454 -175.767 184.681 -286.264 222.616 PRESSAVG: 43836000 -0.293631 11.6193 39.242 11.6193 15.1645 -31.5955 39.242 -31.5955 11.8164 GPRESSAVG: 43836000 0.417529 10.3954 38.8066 13.6684 16.9067 -31.5498 39.0655 -30.9917 9.8962 TIMING: 43836000 CPU: 23964.9, 0.00887973/step Wall: 23964.9, 0.00887973/step, 15.2041 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43836000 1872.3150 10391.9015 6873.0310 85.6217 -67567.9809 -750.9443 0.0000 0.0000 22161.8393 -26934.2167 313.1801 -49096.0561 -26759.2423 311.4089 -155.2984 -146.0445 311252.0255 8.8957 9.0735 PRESSURE: 43836500 -209.236 50.2775 -74.6837 50.2775 -487.925 331.86 -74.6837 331.86 -172.036 GPRESSURE: 43836500 -291.214 -41.0947 -55.1808 294.373 -377.889 245.041 -304.101 206.801 -107.577 PRESSAVG: 43836500 49.7455 9.13309 79.5314 9.13309 2.53474 54.4699 79.5314 54.4699 -3.82075 GPRESSAVG: 43836500 48.3214 10.8027 79.194 6.70092 2.24684 53.5606 78.9056 54.2731 -3.16468 TIMING: 43836500 CPU: 23969.4, 0.00885317/step Wall: 23969.4, 0.00885317/step, 15.1574 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43836500 1888.7102 10439.5447 6857.9905 86.7266 -67563.6119 -545.7168 0.0000 0.0000 21913.0625 -26923.2942 309.6646 -48836.3567 -26760.9311 312.2623 -289.7323 -258.8933 310159.5161 16.1532 15.8012 PRESSURE: 43837000 215.021 -326.734 451.314 -326.734 632.27 106.541 451.314 106.541 435.012 GPRESSURE: 43837000 373.782 -135.818 306.939 -338.153 615.505 -94.4597 448.411 119.009 346.083 PRESSAVG: 43837000 43.5602 -15.8419 16.505 -15.8419 9.76926 -35.3087 16.505 -35.3087 4.65772 GPRESSAVG: 43837000 45.9664 -15.836 15.5815 -15.7595 9.11663 -36.7229 16.4013 -35.4864 4.02784 TIMING: 43837000 CPU: 23973.8, 0.0088594/step Wall: 23973.8, 0.0088594/step, 15.1668 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43837000 1841.3150 10252.4887 6874.8159 91.3322 -68071.9446 -480.0838 0.0000 0.0000 21987.6277 -27504.4490 310.7183 -49492.0767 -27338.0770 310.6696 427.4340 445.1232 309006.0897 19.3291 19.7036 LDB: ============= START OF LOAD BALANCING ============== 23978.4 LDB: ============== END OF LOAD BALANCING =============== 23978.4 LDB: =============== DONE WITH MIGRATION ================ 23978.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23978.8 LDB: Largest compute 137 load 0.039503 is 13.1% of average load 0.302498 LDB: Average compute 0.011365 is 3.8% of average load 0.302498 LDB: TIME 23978.8 LOAD: AVG 0.302498 MAX 0.327786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23978.8 LOAD: AVG 0.302498 MAX 0.327786 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23978.8 LOAD: AVG 0.302498 MAX 0.318935 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23978.8 LDB: =============== DONE WITH MIGRATION ================ 23978.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43837500 -205.789 10.2325 -82.638 10.2325 -544.502 201.333 -82.638 201.333 -34.4375 GPRESSURE: 43837500 -177.346 -55.075 -226.621 -60.729 -490.514 109.378 -94.8869 189.499 -93.9183 PRESSAVG: 43837500 39.0905 2.30062 -10.5422 2.30062 -36.8412 -53.2899 -10.5422 -53.2899 -8.54595 GPRESSAVG: 43837500 37.2549 3.68586 -11.5472 2.76476 -36.7537 -53.4397 -10.5421 -54.8251 -9.38603 TIMING: 43837500 CPU: 23978.3, 0.00896071/step Wall: 23978.3, 0.00896071/step, 15.339 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43837500 1886.1395 10368.6195 6859.2671 72.2860 -67850.6525 -715.9171 0.0000 0.0000 21874.1137 -27506.1438 309.1141 -49380.2575 -27343.4362 308.9510 -261.5764 -253.9259 310367.2505 -2.0989 -2.9616 PRESSURE: 43838000 438.199 30.3248 -112.318 30.3248 231.747 84.9531 -112.318 84.9531 -173.079 GPRESSURE: 43838000 416.459 175.474 -31.1024 -106.629 292.803 213.603 5.25215 107.37 -150.288 PRESSAVG: 43838000 -99.5141 -32.7895 -30.5243 -32.7895 -14.1044 30.1046 -30.5243 30.1046 -18.3402 GPRESSAVG: 43838000 -100.124 -31.2584 -28.1932 -35.8569 -12.9103 29.8618 -31.548 29.2814 -17.4801 TIMING: 43838000 CPU: 23982.7, 0.00895943/step Wall: 23982.7, 0.00895943/step, 15.3356 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43838000 1843.0228 10345.9255 6915.0114 82.1419 -67557.6806 -755.6179 0.0000 0.0000 21967.3152 -27159.8817 310.4312 -49127.1969 -26986.7141 309.3737 165.6221 186.3244 310002.0528 -43.9862 -43.5048 PRESSURE: 43838500 152.302 -154.978 -204.534 -154.978 494.793 192.362 -204.534 192.362 476.318 GPRESSURE: 43838500 256.002 -47.4501 -150.297 -239.671 459.949 176.911 -300.961 189.813 518.101 PRESSAVG: 43838500 -56.813 -36.9533 42.1101 -36.9533 38.5093 36.1737 42.1101 36.1737 8.37979 GPRESSAVG: 43838500 -56.6944 -36.4727 42.8195 -36.5281 40.0026 38.0942 39.9502 36.7233 8.52634 TIMING: 43838500 CPU: 23987.2, 0.00884874/step Wall: 23987.2, 0.00884874/step, 15.1449 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43838500 1914.3956 10361.9826 6905.1238 70.4124 -67599.4625 -602.6912 0.0000 0.0000 21994.3617 -26955.8776 310.8134 -48950.2393 -26782.4752 310.9934 374.4710 411.3506 309383.9887 -3.3080 -2.7218 LDB: ============= START OF LOAD BALANCING ============== 23992.7 LDB: ============== END OF LOAD BALANCING =============== 23992.7 LDB: =============== DONE WITH MIGRATION ================ 23992.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 23993 LDB: Largest compute 2511 load 0.038044 is 12.6% of average load 0.302294 LDB: Average compute 0.011405 is 3.8% of average load 0.302294 LDB: TIME 23993 LOAD: AVG 0.302294 MAX 0.326182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 23993 LOAD: AVG 0.302294 MAX 0.326182 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 23993 LOAD: AVG 0.302294 MAX 0.32038 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 23993 LDB: =============== DONE WITH MIGRATION ================ 23993 Info: useSync: 1 useProxySync: 0 PRESSURE: 43839000 445.814 76.8348 -19.218 76.8348 403.922 -199.602 -19.218 -199.602 503.146 GPRESSURE: 43839000 506.28 176.719 19.2282 143.396 468.789 7.35132 -65.7416 -129.553 423.202 PRESSAVG: 43839000 24.2265 10.3427 -14.1284 10.3427 -33.7018 42.7826 -14.1284 42.7826 25.1637 GPRESSAVG: 43839000 24.9825 9.61923 -14.2539 9.93239 -35.1953 42.6986 -14.2435 42.1442 24.9777 TIMING: 43839000 CPU: 23991.6, 0.00893746/step Wall: 23991.6, 0.00893747/step, 15.2955 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43839000 1894.5808 10250.0311 6844.8104 72.4092 -67829.3150 -409.9392 0.0000 0.0000 22013.7111 -27163.7115 311.0869 -49177.4226 -26992.8078 311.1296 450.9605 466.0905 310334.0175 5.2295 4.9216 PRESSURE: 43839500 -619.495 -129.263 37.664 -129.263 -399.513 -253.736 37.664 -253.736 -284.187 GPRESSURE: 43839500 -557.434 -137.283 135.7 -251.418 -277.326 -265.946 -72.8319 -149.257 -331.095 PRESSAVG: 43839500 -51.841 -82.3339 39.1595 -82.3339 36.6097 37.8014 39.1595 37.8014 -3.32912 GPRESSAVG: 43839500 -53.8646 -83.2344 40.475 -83.8743 38.8932 38.9687 39.8362 38.14 -2.98173 TIMING: 43839500 CPU: 23996.1, 0.00901198/step Wall: 23996.1, 0.00901197/step, 15.4217 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43839500 1879.5678 10387.4775 6853.9681 71.8747 -67555.8867 -687.5040 0.0000 0.0000 21922.2323 -27128.2703 309.7941 -49050.5026 -26955.9220 311.8643 -434.3983 -388.6185 310977.1287 -6.1868 -5.9844 WRITING COORDINATES TO DCD FILE AT STEP 43840000 WRITING COORDINATES TO RESTART FILE AT STEP 43840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43840000 362.539 -105.434 -84.7408 -105.434 -15.1937 -302.549 -84.7408 -302.549 -468.699 GPRESSURE: 43840000 283.646 177.783 -253.553 -115.983 60.918 -287.408 119.901 -201.548 -519.888 PRESSAVG: 43840000 -42.8518 -19.6482 71.8267 -19.6482 63.6484 19.9698 71.8267 19.9698 -28.831 GPRESSAVG: 43840000 -42.286 -20.0459 72.0585 -19.3493 64.9267 18.3246 69.3278 20.2827 -27.5864 TIMING: 43840000 CPU: 24000.6, 0.00900234/step Wall: 24000.6, 0.00900234/step, 15.404 hours remaining, 3726.210938 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: 43840000 1900.0321 10401.2366 6855.8661 78.2871 -67781.6414 -604.4347 0.0000 0.0000 22127.9506 -27022.7036 312.7012 -49150.6542 -26844.5256 310.9274 -40.4513 -58.4415 310286.4554 -2.6781 -1.6485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43840000 PRESSURE: 43840500 -117.727 -1.71116 200.632 -1.71116 589.732 -154.585 200.632 -154.585 -57.9485 GPRESSURE: 43840500 -57.2672 -95.3428 306.62 111.437 436.318 -101.404 130.735 -305.922 113.982 PRESSAVG: 43840500 -48.3227 -43.694 63.5321 -43.694 97.7841 -7.74333 63.5321 -7.74333 -4.40333 GPRESSAVG: 43840500 -47.6554 -42.1127 61.945 -44.6154 98.252 -6.39722 63.8363 -6.4036 -6.00034 TIMING: 43840500 CPU: 24005.1, 0.00897133/step Wall: 24005.1, 0.00897133/step, 15.3497 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43840500 1894.3475 10340.3489 6885.7092 88.5715 -67834.8773 -594.4314 0.0000 0.0000 21919.4196 -27300.9121 309.7544 -49220.3317 -27138.2687 311.1308 138.0190 164.3441 309568.3006 15.0194 14.8654 LDB: ============= START OF LOAD BALANCING ============== 24007.1 LDB: ============== END OF LOAD BALANCING =============== 24007.1 LDB: =============== DONE WITH MIGRATION ================ 24007.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24007.4 LDB: Largest compute 104 load 0.037871 is 12.5% of average load 0.302169 LDB: Average compute 0.011408 is 3.8% of average load 0.302169 LDB: TIME 24007.4 LOAD: AVG 0.302169 MAX 0.323288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24007.4 LOAD: AVG 0.302169 MAX 0.323288 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24007.4 LOAD: AVG 0.302169 MAX 0.320002 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24007.4 LDB: =============== DONE WITH MIGRATION ================ 24007.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43841000 -289.518 208.192 -261.976 208.192 98.0202 93.4534 -261.976 93.4534 249.356 GPRESSURE: 43841000 -408.522 -110.203 -261.411 194.357 303.655 -33.6504 -142.176 -42.5392 155.04 PRESSAVG: 43841000 -40.3176 8.53915 -19.8015 8.53915 37.5398 -25.9549 -19.8015 -25.9549 22.0211 GPRESSAVG: 43841000 -40.0413 7.79347 -21.6925 8.66505 40.4486 -28.5034 -20.7055 -26.6189 19.6529 TIMING: 43841000 CPU: 24009.6, 0.00897429/step Wall: 24009.6, 0.00897429/step, 15.3535 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43841000 1877.6950 10240.7376 6804.0532 79.8910 -67764.1524 -641.4314 0.0000 0.0000 22044.3390 -27358.8681 311.5197 -49403.2070 -27182.0467 310.7655 19.2861 16.7242 310588.4044 6.4144 6.6867 PRESSURE: 43841500 314.757 -123.078 -139.572 -123.078 311.787 139.339 -139.572 139.339 559.072 GPRESSURE: 43841500 407.575 -98.6487 -209.262 -95.1953 361.398 34.044 -29.1677 77.5476 486.691 PRESSAVG: 43841500 -23.4103 -50.8233 -16.0197 -50.8233 11.5603 -2.6692 -16.0197 -2.6692 28.034 GPRESSAVG: 43841500 -23.2825 -49.6603 -16.3703 -53.0987 12.1376 -4.30774 -14.7032 -1.37948 28.1883 TIMING: 43841500 CPU: 24014.1, 0.00891613/step Wall: 24014.1, 0.00891613/step, 15.2528 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43841500 1845.7222 10275.7450 6850.0395 82.4614 -67795.6696 -582.7040 0.0000 0.0000 21872.6856 -27451.7198 309.0940 -49324.4054 -27272.0975 309.1356 395.2054 418.5548 310080.2685 5.3947 5.6811 PRESSURE: 43842000 -238.046 -64.074 -53.1812 -64.074 -23.4203 152.366 -53.1812 152.366 -223.016 GPRESSURE: 43842000 -151.038 -234.21 -209.881 -56.6399 -39.7799 204.273 9.89961 40.0679 -285.226 PRESSAVG: 43842000 -115.172 -54.1824 -10.3292 -54.1824 92.1717 -44.9636 -10.3292 -44.9636 2.66125 GPRESSAVG: 43842000 -115.822 -53.0245 -8.96491 -51.7503 91.5229 -45.7151 -7.79567 -42.9574 2.60229 TIMING: 43842000 CPU: 24018.5, 0.00889471/step Wall: 24018.5, 0.00889472/step, 15.2149 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43842000 1820.6985 10315.5288 6871.1460 80.0204 -67513.1236 -760.8940 0.0000 0.0000 21868.0851 -27318.5388 309.0290 -49186.6239 -27150.1140 309.3707 -161.4941 -158.6814 310839.6286 -6.7797 -7.2322 LDB: ============= START OF LOAD BALANCING ============== 24021.4 LDB: ============== END OF LOAD BALANCING =============== 24021.4 LDB: =============== DONE WITH MIGRATION ================ 24021.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24021.7 LDB: Largest compute 104 load 0.039817 is 13.2% of average load 0.302382 LDB: Average compute 0.011377 is 3.8% of average load 0.302382 LDB: TIME 24021.7 LOAD: AVG 0.302382 MAX 0.325993 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24021.7 LOAD: AVG 0.302382 MAX 0.325993 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24021.7 LOAD: AVG 0.302382 MAX 0.320449 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24021.7 LDB: =============== DONE WITH MIGRATION ================ 24021.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43842500 149.619 -179.331 279.142 -179.331 936.482 88.1386 279.142 88.1386 -284.575 GPRESSURE: 43842500 187.958 -136.951 288.963 -111.939 766.945 -61.3072 307.113 167.696 -99.9981 PRESSAVG: 43842500 -90.4695 -59.8299 28.3338 -59.8299 74.1198 -7.39376 28.3338 -7.39376 4.51013 GPRESSAVG: 43842500 -89.2697 -59.5588 29.2516 -60.6503 73.9032 -7.9183 30.5814 -7.15466 4.28459 TIMING: 43842500 CPU: 24023, 0.00894819/step Wall: 24023, 0.00894819/step, 15.3051 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43842500 1811.2091 10323.0164 6860.2814 92.4121 -67643.4376 -629.0972 0.0000 0.0000 21930.8082 -27254.8076 309.9153 -49185.6158 -27086.5397 310.1281 267.1754 284.9683 311451.9844 -3.9465 -3.6940 PRESSURE: 43843000 296.921 -107.892 60.9516 -107.892 780.917 7.25309 60.9516 7.25309 227.376 GPRESSURE: 43843000 355.303 -313.532 -123.461 167.048 693.356 -115.208 37.2143 103.933 239.997 PRESSAVG: 43843000 -40.0084 -30.4977 -33.7718 -30.4977 1.27277 -13.7173 -33.7718 -13.7173 -24.8212 GPRESSAVG: 43843000 -42.3107 -29.7774 -33.443 -29.7229 0.180994 -10.0797 -32.4064 -14.2293 -23.6121 TIMING: 43843000 CPU: 24027.4, 0.00882877/step Wall: 24027.4, 0.00882877/step, 15.0997 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43843000 1846.5123 10306.9037 6844.9675 91.4065 -67847.3168 -635.4297 0.0000 0.0000 21967.3258 -27425.6306 310.4314 -49392.9565 -27248.5665 309.3883 435.0712 429.5520 310714.0251 -21.1856 -21.9140 PRESSURE: 43843500 -648.858 345.822 88.7139 345.822 118.77 -6.43342 88.7139 -6.43342 -725.922 GPRESSURE: 43843500 -609.985 349.73 166.213 268.155 152.758 5.05493 -28.6585 -72.4042 -668.905 PRESSAVG: 43843500 -71.1254 -32.0209 29.8503 -32.0209 63.0136 18.4688 29.8503 18.4688 -5.88917 GPRESSAVG: 43843500 -70.3613 -32.3733 28.5082 -32.3711 64.2177 17.7833 31.6561 16.9608 -5.25748 TIMING: 43843500 CPU: 24031.8, 0.00886461/step Wall: 24031.8, 0.00886461/step, 15.1597 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43843500 1882.9919 10434.7743 6812.6825 85.1621 -67782.8145 -726.0948 0.0000 0.0000 21905.8882 -27387.4103 309.5632 -49293.2985 -27208.0435 309.3273 -418.6698 -375.3773 310878.2857 -4.6670 -3.8004 LDB: ============= START OF LOAD BALANCING ============== 24035.6 LDB: ============== END OF LOAD BALANCING =============== 24035.6 LDB: =============== DONE WITH MIGRATION ================ 24035.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24035.9 LDB: Largest compute 100 load 0.036753 is 12.2% of average load 0.301967 LDB: Average compute 0.011385 is 3.8% of average load 0.301967 LDB: TIME 24035.9 LOAD: AVG 0.301967 MAX 0.319502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24035.9 LOAD: AVG 0.301967 MAX 0.319502 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24035.9 LOAD: AVG 0.301967 MAX 0.319502 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24035.9 LDB: =============== DONE WITH MIGRATION ================ 24035.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43844000 -128.703 -222.705 244.917 -222.705 -289.209 56.0645 244.917 56.0645 -664.32 GPRESSURE: 43844000 -229.581 -148.844 179.954 -130.258 -51.5745 124.542 331.678 -70.2314 -755.834 PRESSAVG: 43844000 -102.714 -29.5111 19.4604 -29.5111 67.8445 20.0262 19.4604 20.0262 -2.75151 GPRESSAVG: 43844000 -102.232 -30.3067 17.4048 -28.4919 69.1923 17.4676 19.0338 22.5698 -2.61021 TIMING: 43844000 CPU: 24036.3, 0.00890733/step Wall: 24036.3, 0.00890733/step, 15.2315 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43844000 1867.8070 10188.5568 6896.8199 83.4406 -67713.4459 -688.5231 0.0000 0.0000 21780.3868 -27584.9579 307.7896 -49365.3447 -27416.1394 309.1291 -360.7441 -345.6632 310649.9462 -12.5404 -11.8832 PRESSURE: 43844500 496.343 -214.605 495.366 -214.605 427.571 185.087 495.366 185.087 713.084 GPRESSURE: 43844500 675.363 -399.542 598.515 -73.2447 299.147 124.497 263.687 229.767 706.231 PRESSAVG: 43844500 -32.7296 14.2564 -35.3025 14.2564 12.5528 -45.9888 -35.3025 -45.9888 -11.5759 GPRESSAVG: 43844500 -31.2174 12.8625 -35.9004 14.5192 10.9812 -45.1445 -35.7891 -45.3377 -12.711 TIMING: 43844500 CPU: 24040.7, 0.00889056/step Wall: 24040.7, 0.00889056/step, 15.2016 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43844500 1819.7910 10351.9142 6854.8201 93.1288 -68085.2874 -428.9506 0.0000 0.0000 21627.1734 -27767.4104 305.6245 -49394.5838 -27603.4188 307.6875 545.6658 560.2472 310696.5719 -10.5842 -10.9824 WRITING COORDINATES TO DCD FILE AT STEP 43845000 WRITING COORDINATES TO RESTART FILE AT STEP 43845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43845000 -171.053 -40.7993 -356.828 -40.7993 -7.00014 98.3678 -356.828 98.3678 106.173 GPRESSURE: 43845000 -165.212 11.2698 -380.529 15.2633 -58.3993 24.3196 -281.969 182.233 194.104 PRESSAVG: 43845000 -47.8228 -6.98305 -30.664 -6.98305 12.7152 -24.4193 -30.664 -24.4193 -21.7044 GPRESSAVG: 43845000 -51.4371 -8.16693 -30.1382 -7.73054 14.4169 -25.7951 -29.8522 -25.2313 -22.5661 TIMING: 43845000 CPU: 24045.2, 0.00894136/step Wall: 24045.2, 0.00894136/step, 15.2872 hours remaining, 3726.210938 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: 43845000 1913.1078 10375.6202 6919.7972 70.0894 -67967.0561 -586.7715 0.0000 0.0000 21850.3521 -27424.8610 308.7784 -49275.2131 -27248.0718 307.5019 -23.9601 -9.8357 310633.8159 -18.9373 -19.8621 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43845000 LDB: ============= START OF LOAD BALANCING ============== 24049.8 LDB: ============== END OF LOAD BALANCING =============== 24049.8 LDB: =============== DONE WITH MIGRATION ================ 24049.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24050.2 LDB: Largest compute 2485 load 0.038021 is 12.6% of average load 0.300993 LDB: Average compute 0.011328 is 3.8% of average load 0.300993 LDB: TIME 24050.2 LOAD: AVG 0.300993 MAX 0.320221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24050.2 LOAD: AVG 0.300993 MAX 0.320221 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24050.2 LOAD: AVG 0.300993 MAX 0.317971 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24050.2 LDB: =============== DONE WITH MIGRATION ================ 24050.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43845500 149.969 -37.1316 63.7983 -37.1316 -266.884 155.255 63.7983 155.255 332.906 GPRESSURE: 43845500 133.452 -291.781 36.7348 -91.629 -60.8752 101.213 -74.963 151.946 229.394 PRESSAVG: 43845500 -3.98897 -34.0876 -11.547 -34.0876 14.3811 -12.5035 -11.547 -12.5035 -10.4129 GPRESSAVG: 43845500 -3.98586 -33.1544 -9.08613 -36.4762 14.7098 -12.272 -12.7586 -13.1475 -11.3108 TIMING: 43845500 CPU: 24049.7, 0.00889372/step Wall: 24049.7, 0.00889372/step, 15.2045 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43845500 1865.7323 10415.8963 6911.3313 87.6072 -67869.4493 -487.7893 0.0000 0.0000 21966.5600 -27110.1116 310.4206 -49076.6717 -26940.7082 310.1974 71.9972 100.6570 311540.1929 -0.0069 -0.1956 PRESSURE: 43846000 -67.6172 240.831 -13.7665 240.831 -254.578 -1.15246 -13.7665 -1.15246 -201.105 GPRESSURE: 43846000 19.4947 191.595 -176.934 258.308 -299.765 -80.7742 105.329 -139.553 -121.076 PRESSAVG: 43846000 18.0959 -56.4282 -30.0672 -56.4282 1.02486 1.58158 -30.0672 1.58158 6.42962 GPRESSAVG: 43846000 18.3762 -55.1275 -30.9671 -55.8189 2.23357 1.6261 -28.9703 -1.30787 9.19079 TIMING: 43846000 CPU: 24054.1, 0.00889892/step Wall: 24054.1, 0.00889892/step, 15.2122 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43846000 1858.2134 10359.7186 6871.5529 80.2489 -67235.7107 -957.8597 0.0000 0.0000 21808.1502 -27215.6864 308.1820 -49023.8366 -27043.2818 310.8012 -174.4333 -133.7819 311548.0182 8.5168 9.9335 PRESSURE: 43846500 33.5406 -17.7855 162.722 -17.7855 112.873 147.765 162.722 147.765 -145.238 GPRESSURE: 43846500 -34.3749 -245.005 70.4737 -92.9065 164.507 261.831 297.02 89.7632 -163.583 PRESSAVG: 43846500 -12.4365 -2.50044 -23.1544 -2.50044 12.0902 14.4415 -23.1544 14.4415 18.7001 GPRESSAVG: 43846500 -11.3948 -3.26834 -23.6166 -0.312085 11.4873 13.1168 -23.501 14.013 19.8803 TIMING: 43846500 CPU: 24058.6, 0.00899953/step Wall: 24058.6, 0.00899952/step, 15.3829 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43846500 1825.8022 10324.3073 6895.2193 81.9984 -67607.5389 -728.3063 0.0000 0.0000 21958.7676 -27249.7503 310.3104 -49208.5179 -27068.3768 310.0698 0.3919 -11.1503 310410.3591 6.1179 6.6576 LDB: ============= START OF LOAD BALANCING ============== 24064.1 LDB: ============== END OF LOAD BALANCING =============== 24064.1 LDB: =============== DONE WITH MIGRATION ================ 24064.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24064.5 LDB: Largest compute 104 load 0.038090 is 12.7% of average load 0.300137 LDB: Average compute 0.011346 is 3.8% of average load 0.300137 LDB: TIME 24064.5 LOAD: AVG 0.300137 MAX 0.333927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24064.5 LOAD: AVG 0.300137 MAX 0.333927 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24064.5 LOAD: AVG 0.300137 MAX 0.317112 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24064.5 LDB: =============== DONE WITH MIGRATION ================ 24064.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43847000 -107.615 -144.68 312.392 -144.68 228.47 -111.176 312.392 -111.176 115.329 GPRESSURE: 43847000 -27.5814 -237.549 246.025 -58.5794 226.994 -93.3153 230.702 -140.85 113.362 PRESSAVG: 43847000 -16.9994 -92.8092 -14.4091 -92.8092 -23.6532 12.4252 -14.4091 12.4252 -2.91814 GPRESSAVG: 43847000 -16.8735 -92.5839 -10.9362 -94.284 -24.9187 13.39 -16.4737 12.4014 -4.27348 TIMING: 43847000 CPU: 24063.1, 0.00893008/step Wall: 24063.1, 0.00893009/step, 15.263 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43847000 1849.0499 10309.9877 6885.0788 85.3600 -67304.1333 -771.7701 0.0000 0.0000 21972.0622 -26974.3649 310.4983 -48946.4270 -26807.7272 310.5435 78.7278 104.2585 310955.9073 -14.5236 -15.3552 PRESSURE: 43847500 -146.363 -103.271 536.058 -103.271 298.897 -110.327 536.058 -110.327 372.557 GPRESSURE: 43847500 98.6219 -168.032 548.26 -39.6266 196.696 -256.805 423.557 96.1244 298.862 PRESSAVG: 43847500 -43.045 -47.9289 -6.93578 -47.9289 9.20634 121.429 -6.93578 121.429 -30.1965 GPRESSAVG: 43847500 -42.3535 -45.1419 -6.74209 -48.884 10.0064 119.188 -8.32938 121.304 -30.6195 TIMING: 43847500 CPU: 24067.5, 0.00884193/step Wall: 24067.5, 0.00884193/step, 15.1111 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43847500 1890.9595 10279.1350 6938.1450 89.8886 -67636.0354 -597.9456 0.0000 0.0000 22077.1298 -26958.7231 311.9831 -49035.8529 -26774.3118 311.0482 175.0303 198.0601 311660.2216 -21.3450 -20.9889 PRESSURE: 43848000 -307.422 -47.4151 55.4249 -47.4151 -146.254 98.0096 55.4249 98.0096 566.415 GPRESSURE: 43848000 -223.796 53.647 173.416 -126.503 -96.6024 205.1 43.7533 99.6994 452.194 PRESSAVG: 43848000 -13.2423 12.3344 4.82502 12.3344 31.6943 81.4984 4.82502 81.4984 7.22649 GPRESSAVG: 43848000 -14.1225 12.5948 5.32819 12.2337 30.2733 80.3725 5.93971 83.0062 10.0027 TIMING: 43848000 CPU: 24071.9, 0.00884818/step Wall: 24071.9, 0.00884818/step, 15.1206 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43848000 1837.9123 10269.5982 6937.5518 86.1420 -67812.8796 -606.5966 0.0000 0.0000 21990.6495 -27297.6222 310.7610 -49288.2718 -27123.9510 308.8264 37.5796 43.9316 311132.3833 8.5595 8.7178 PRESSURE: 43848500 -450.192 79.0732 184.855 79.0732 -83.0937 11.1514 184.855 11.1514 264.686 GPRESSURE: 43848500 -519.017 60.4267 126.875 140.068 47.1416 -136.536 -1.12115 -151.485 247.946 PRESSAVG: 43848500 -12.037 33.1192 38.715 33.1192 21.1994 68.0363 38.715 68.0363 16.4934 GPRESSAVG: 43848500 -10.5812 33.6931 38.0438 33.3062 21.2539 68.8243 35.8863 68.0546 16.3206 TIMING: 43848500 CPU: 24076.3, 0.00884659/step Wall: 24076.3, 0.00884659/step, 15.1166 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43848500 1883.8878 10331.8764 6931.4709 73.1660 -67695.1831 -640.2553 0.0000 0.0000 21924.7035 -27190.3338 309.8291 -49115.0373 -27016.8701 309.6260 -89.5331 -74.6431 311096.5027 8.5519 8.9978 LDB: ============= START OF LOAD BALANCING ============== 24078.3 LDB: ============== END OF LOAD BALANCING =============== 24078.3 LDB: =============== DONE WITH MIGRATION ================ 24078.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24078.6 LDB: Largest compute 104 load 0.039049 is 13.0% of average load 0.300967 LDB: Average compute 0.011340 is 3.8% of average load 0.300967 LDB: TIME 24078.6 LOAD: AVG 0.300967 MAX 0.321262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24078.7 LOAD: AVG 0.300967 MAX 0.321262 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24078.7 LOAD: AVG 0.300967 MAX 0.318061 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24078.7 LDB: =============== DONE WITH MIGRATION ================ 24078.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43849000 -593.538 -301.962 465.866 -301.962 -115.565 316.754 465.866 316.754 -906.014 GPRESSURE: 43849000 -570.696 -360.32 491.374 -324.537 -267.006 253.96 271.225 164.693 -763.936 PRESSAVG: 43849000 41.9119 -31.6495 33.514 -31.6495 -27.4762 28.3969 33.514 28.3969 19.4606 GPRESSAVG: 43849000 40.2209 -32.163 33.2444 -32.8838 -28.027 28.11 32.7267 28.4956 19.8924 TIMING: 43849000 CPU: 24080.8, 0.00888944/step Wall: 24080.8, 0.00888944/step, 15.1886 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43849000 1883.7524 10415.6852 6899.7733 93.2680 -67660.5565 -663.0015 0.0000 0.0000 21858.9860 -27172.0931 308.9004 -49031.0791 -27008.4649 310.4085 -538.3724 -533.8793 312660.9635 11.2987 10.6954 PRESSURE: 43849500 433.774 -13.0718 -43.1581 -13.0718 236.156 -230.778 -43.1581 -230.778 -159.98 GPRESSURE: 43849500 546.709 -77.7287 -145.648 -9.32367 87.2314 -338.831 -86.2555 -397.679 16.94 PRESSAVG: 43849500 55.0582 -52.2666 48.2796 -52.2666 -32.9033 10.6856 48.2796 10.6856 10.5403 GPRESSAVG: 43849500 54.2735 -51.3442 48.3309 -53.395 -33.3446 10.5312 50.0636 9.28441 10.4218 TIMING: 43849500 CPU: 24085.2, 0.00887071/step Wall: 24085.2, 0.00887071/step, 15.1554 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43849500 1917.0339 10291.4026 6891.4316 77.9257 -67666.8096 -776.7540 0.0000 0.0000 21979.0699 -27286.7000 310.5973 -49265.7699 -27108.0140 309.5638 169.9832 216.9601 310720.4016 10.8984 10.4502 WRITING COORDINATES TO DCD FILE AT STEP 43850000 WRITING COORDINATES TO RESTART FILE AT STEP 43850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43850000 309.333 -48.97 230.428 -48.97 379.159 337.887 230.428 337.887 528.634 GPRESSURE: 43850000 372.59 -274.18 429.982 -9.83573 231.064 406.924 -86.339 367.967 730.562 PRESSAVG: 43850000 -49.9033 -5.1276 -10.842 -5.1276 35.2845 11.5008 -10.842 11.5008 30.8339 GPRESSAVG: 43850000 -49.4536 -7.68085 -10.3075 -7.47026 35.2664 11.9533 -11.443 11.3033 29.7993 TIMING: 43850000 CPU: 24089.7, 0.00891395/step Wall: 24089.7, 0.00891396/step, 15.228 hours remaining, 3726.210938 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: 43850000 1849.4683 10298.9288 6879.5307 81.3852 -67530.2906 -628.6006 0.0000 0.0000 22233.4314 -26816.1467 314.1918 -49049.5782 -26640.6105 310.4347 405.7087 444.7388 311850.9449 5.4050 5.2040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43850000 LDB: ============= START OF LOAD BALANCING ============== 24092.5 LDB: ============== END OF LOAD BALANCING =============== 24092.5 LDB: =============== DONE WITH MIGRATION ================ 24092.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24092.9 LDB: Largest compute 2597 load 0.039882 is 13.3% of average load 0.300244 LDB: Average compute 0.011315 is 3.8% of average load 0.300244 LDB: TIME 24092.9 LOAD: AVG 0.300244 MAX 0.329304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24092.9 LOAD: AVG 0.300244 MAX 0.329304 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24092.9 LOAD: AVG 0.300244 MAX 0.317099 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24092.9 LDB: =============== DONE WITH MIGRATION ================ 24092.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43850500 -329.224 -77.5384 63.6017 -77.5384 -1.00335 -271.889 63.6017 -271.889 -181.698 GPRESSURE: 43850500 -216.882 -98.1752 32.5832 -98.7235 36.6752 -188.119 156.845 -340.916 -216.008 PRESSAVG: 43850500 -68.0217 -15.6649 42.987 -15.6649 59.8157 -5.74548 42.987 -5.74548 -22.4824 GPRESSAVG: 43850500 -66.8695 -15.6293 42.0949 -15.5602 60.2893 -5.2639 44.9055 -6.03268 -22.1438 TIMING: 43850500 CPU: 24094.1, 0.00889681/step Wall: 24094.1, 0.00889681/step, 15.1975 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43850500 1870.8059 10338.4830 6898.0326 86.1946 -67713.4605 -710.3538 0.0000 0.0000 22117.9970 -27112.3012 312.5606 -49230.2982 -26938.1637 311.3101 -170.6419 -132.0719 310779.7542 -10.2295 -9.5746 PRESSURE: 43851000 -59.4059 125.211 -205.052 125.211 368.081 -491.501 -205.052 -491.501 -79.0982 GPRESSURE: 43851000 37.2668 41.6838 -285.868 191.624 416.724 -319.806 -70.2913 -316.72 -226.103 PRESSAVG: 43851000 -4.22717 -48.1069 -29.081 -48.1069 -19.5893 36.9085 -29.081 36.9085 -39.4057 GPRESSAVG: 43851000 -3.19609 -47.2178 -28.11 -46.6464 -18.8976 35.5381 -30.399 36.4195 -39.6056 TIMING: 43851000 CPU: 24098.6, 0.00886377/step Wall: 24098.6, 0.00886378/step, 15.1398 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43851000 1839.6307 10350.6094 6894.3882 77.9423 -67801.9556 -666.8841 0.0000 0.0000 21744.2453 -27562.0237 307.2789 -49306.2690 -27390.6713 308.8968 76.5256 75.9625 310476.3106 -21.0740 -20.5664 PRESSURE: 43851500 -258.777 90.7702 -311.96 90.7702 -96.2154 -4.23567 -311.96 -4.23567 49.2878 GPRESSURE: 43851500 -323.386 188.79 -313.14 171.165 -64.2884 0.782013 -298.88 -2.42146 131.426 PRESSAVG: 43851500 -23.8689 -12.9011 -31.5058 -12.9011 -32.9701 -36.9258 -31.5058 -36.9258 4.61204 GPRESSAVG: 43851500 -24.4041 -11.3628 -31.5532 -12.918 -32.8415 -37.5496 -29.1976 -37.889 4.87263 TIMING: 43851500 CPU: 24103, 0.00885727/step Wall: 24103, 0.00885726/step, 15.1275 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43851500 1850.2683 10282.2599 6857.5217 78.9243 -67681.9023 -720.8375 0.0000 0.0000 21772.9902 -27560.7753 307.6851 -49333.7656 -27396.4339 308.2183 -101.9017 -85.4162 312743.7540 -17.4090 -17.4577 LDB: ============= START OF LOAD BALANCING ============== 24106.7 LDB: ============== END OF LOAD BALANCING =============== 24106.7 LDB: =============== DONE WITH MIGRATION ================ 24106.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24107.1 LDB: Largest compute 2597 load 0.038468 is 12.8% of average load 0.301554 LDB: Average compute 0.011316 is 3.8% of average load 0.301554 LDB: TIME 24107.1 LOAD: AVG 0.301554 MAX 0.330403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24107.1 LOAD: AVG 0.301554 MAX 0.330403 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24107.1 LOAD: AVG 0.301554 MAX 0.319641 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24107.1 LDB: =============== DONE WITH MIGRATION ================ 24107.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43852000 200.923 168.592 -227.96 168.592 199.206 -152.356 -227.96 -152.356 10.0105 GPRESSURE: 43852000 82.4071 31.7088 -154.549 93.0203 299.511 -234.411 -217.687 -176.278 173.693 PRESSAVG: 43852000 32.9791 11.3176 27.8182 11.3176 -69.3618 -57.956 27.8182 -57.956 21.7656 GPRESSAVG: 43852000 31.419 10.6644 25.8924 10.0854 -69.9235 -58.2219 25.5142 -57.4649 22.6119 TIMING: 43852000 CPU: 24107.5, 0.00895315/step Wall: 24107.5, 0.00895315/step, 15.29 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43852000 1855.2462 10450.3070 6876.8749 82.0063 -67931.2649 -676.5306 0.0000 0.0000 22052.2657 -27291.0954 311.6317 -49343.3611 -27118.3833 308.5621 136.7131 185.2038 310890.3852 -4.8724 -5.2975 PRESSURE: 43852500 255.381 -57.9598 -105.753 -57.9598 120.451 0.318921 -105.753 0.318921 -458.491 GPRESSURE: 43852500 125.487 -88.5228 -138.571 -4.34994 159.548 -101.41 -447.252 -60.8615 -306.804 PRESSAVG: 43852500 26.4706 -22.0393 6.70679 -22.0393 -5.30278 -64.0364 6.70679 -64.0364 5.21324 GPRESSAVG: 43852500 27.8493 -20.6669 6.37835 -22.4653 -5.43344 -63.385 5.29604 -64.6425 5.39704 TIMING: 43852500 CPU: 24111.9, 0.00890334/step Wall: 24111.9, 0.00890334/step, 15.2037 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43852500 1826.0291 10336.6416 6912.3135 89.0869 -67787.1368 -537.9657 0.0000 0.0000 21912.2151 -27248.8162 309.6526 -49161.0313 -27068.5185 310.5608 -27.5533 -7.2561 311790.9889 8.7937 9.2710 PRESSURE: 43853000 32.7557 -3.18708 108.215 -3.18708 499.499 -106.781 108.215 -106.781 -25.7841 GPRESSURE: 43853000 81.614 100.759 158.147 -81.3066 399.409 -60.2464 270.041 5.35853 73.2507 PRESSAVG: 43853000 13.5175 -3.71945 -12.5216 -3.71945 -61.6886 -10.7318 -12.5216 -10.7318 43.038 GPRESSAVG: 43853000 13.2878 -3.42475 -12.0868 -2.3287 -61.5365 -10.1217 -12.2242 -8.97967 43.1446 TIMING: 43853000 CPU: 24116.4, 0.00886555/step Wall: 24116.4, 0.00886555/step, 15.1379 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43853000 1893.6195 10426.0293 6892.7853 81.5496 -67719.1730 -707.5850 0.0000 0.0000 21870.7183 -27262.0560 309.0662 -49132.7743 -27092.4150 310.7591 168.8235 184.7579 310831.6791 -1.7110 -1.7014 LDB: ============= START OF LOAD BALANCING ============== 24121 LDB: ============== END OF LOAD BALANCING =============== 24121 LDB: =============== DONE WITH MIGRATION ================ 24121 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24121.3 LDB: Largest compute 104 load 0.040508 is 13.4% of average load 0.302411 LDB: Average compute 0.011388 is 3.8% of average load 0.302411 LDB: TIME 24121.3 LOAD: AVG 0.302411 MAX 0.321811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24121.3 LOAD: AVG 0.302411 MAX 0.321811 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24121.3 LOAD: AVG 0.302411 MAX 0.31967 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24121.3 LDB: =============== DONE WITH MIGRATION ================ 24121.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43853500 155.843 -86.6855 -279.795 -86.6855 646.763 145.553 -279.795 145.553 -640.497 GPRESSURE: 43853500 206.817 -41.4424 -198.994 -82.9775 463.184 44.6644 -128.293 260.045 -442.608 PRESSAVG: 43853500 22.7907 14.058 1.8709 14.058 -0.74229 29.2118 1.8709 29.2118 -30.7615 GPRESSAVG: 43853500 23.9252 15.2445 1.56046 14.6317 -0.0631712 28.4231 3.74474 28.9089 -29.8131 TIMING: 43853500 CPU: 24120.8, 0.00888718/step Wall: 24120.8, 0.00888718/step, 15.1736 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43853500 1891.9156 10335.8748 6872.8415 67.2783 -67761.9507 -582.0200 0.0000 0.0000 22124.6177 -27051.4430 312.6541 -49176.0606 -26871.8664 310.8052 54.0362 75.7976 311374.3170 -2.9044 -1.9837 PRESSURE: 43854000 -143.285 -319.173 106.951 -319.173 389.027 164.763 106.951 164.763 77.4884 GPRESSURE: 43854000 -87.1959 -333.771 161.177 -276.349 285.603 3.97116 -40.4472 204.493 80.1997 PRESSAVG: 43854000 -14.3707 -26.8332 34.9659 -26.8332 37.6304 29.3708 34.9659 29.3708 -17.3011 GPRESSAVG: 43854000 -14.7801 -27.8769 34.928 -27.3629 39.1973 28.9076 34.9373 29.525 -17.4338 TIMING: 43854000 CPU: 24125.2, 0.00885886/step Wall: 24125.2, 0.00885886/step, 15.124 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43854000 1865.6460 10334.2765 6944.8291 85.7746 -67582.4839 -568.1229 0.0000 0.0000 21980.6631 -26939.4176 310.6198 -48920.0807 -26768.9144 311.2718 107.7435 92.8690 312446.2798 1.9862 2.3278 PRESSURE: 43854500 -324.866 334.455 67.901 334.455 -59.0104 -55.024 67.901 -55.024 371.002 GPRESSURE: 43854500 -363.242 518.031 -71.331 209.399 86.0538 -53.6278 150.664 164.354 334.195 PRESSAVG: 43854500 4.36834 67.3352 -8.69434 67.3352 23.8383 -7.33909 -8.69434 -7.33909 10.0315 GPRESSAVG: 43854500 1.69466 67.866 -9.96815 66.1153 25.4777 -4.76565 -7.55087 -9.35736 9.51199 TIMING: 43854500 CPU: 24129.7, 0.00888249/step Wall: 24129.7, 0.00888249/step, 15.1632 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43854500 1863.3783 10484.3057 6891.0445 81.3108 -67377.4987 -755.9772 0.0000 0.0000 22076.3581 -26737.0785 311.9722 -48813.4366 -26561.1373 312.6190 -4.2916 19.0025 312357.8494 12.7460 12.2281 LDB: ============= START OF LOAD BALANCING ============== 24135.1 LDB: ============== END OF LOAD BALANCING =============== 24135.1 LDB: =============== DONE WITH MIGRATION ================ 24135.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24135.5 LDB: Largest compute 2511 load 0.038600 is 12.9% of average load 0.300119 LDB: Average compute 0.011326 is 3.8% of average load 0.300119 LDB: TIME 24135.5 LOAD: AVG 0.300119 MAX 0.330023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24135.5 LOAD: AVG 0.300119 MAX 0.330023 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24135.5 LOAD: AVG 0.300119 MAX 0.318036 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24135.5 LDB: =============== DONE WITH MIGRATION ================ 24135.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43855000 WRITING COORDINATES TO RESTART FILE AT STEP 43855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43855000 441.275 508.172 -21.9975 508.172 249.616 -155.081 -21.9975 -155.081 705.035 GPRESSURE: 43855000 395.683 391.611 -3.74921 312.723 314.35 -226.65 -44.184 -12.0635 757.873 PRESSAVG: 43855000 -84.0311 52.3332 -14.5046 52.3332 78.9887 31.3923 -14.5046 31.3923 -23.3726 GPRESSAVG: 43855000 -82.1802 50.7679 -13.5774 52.1346 79.7763 29.4546 -13.963 32.1337 -24.6807 TIMING: 43855000 CPU: 24134.1, 0.008889/step Wall: 24134.1, 0.008889/step, 15.173 hours remaining, 3726.210938 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: 43855000 1831.2821 10489.0003 6871.3539 88.8237 -67535.5350 -590.5067 0.0000 0.0000 21932.6270 -26912.9548 309.9410 -48845.5818 -26738.2597 311.9493 465.3086 489.3019 311910.9813 -9.4716 -9.0282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43855000 PRESSURE: 43855500 67.5341 -123.567 -53.5665 -123.567 -204.094 92.3149 -53.5665 92.3149 -834.237 GPRESSURE: 43855500 119.718 23.045 19.6472 17.057 -176.993 124.07 -6.7389 125.042 -842.348 PRESSAVG: 43855500 -46.9725 42.1585 -32.5249 42.1585 16.9046 51.8685 -32.5249 51.8685 30.3447 GPRESSAVG: 43855500 -49.4088 41.1497 -32.1402 42.6763 17.9474 51.4907 -31.5988 53.9706 30.7027 TIMING: 43855500 CPU: 24138.5, 0.00884938/step Wall: 24138.5, 0.00884938/step, 15.1042 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43855500 1859.9885 10309.0525 6912.2230 79.9278 -67581.0052 -692.7529 0.0000 0.0000 21977.2374 -27135.3290 310.5714 -49112.5664 -26968.5364 310.2682 -323.5988 -299.8740 311531.7410 0.0923 -0.2529 PRESSURE: 43856000 -56.6543 -211.606 -13.2643 -211.606 7.67104 -86.7279 -13.2643 -86.7279 26.8013 GPRESSURE: 43856000 -55.6686 -196.375 -1.6809 66.545 156.788 -27.3494 -176.491 -18.7338 -79.3062 PRESSAVG: 43856000 -17.8028 18.3137 32.1793 18.3137 -0.330455 17.3419 32.1793 17.3419 -15.4813 GPRESSAVG: 43856000 -15.5911 17.6802 33.4631 17.5923 -1.9761 17.1883 33.1618 18.5919 -15.4755 TIMING: 43856000 CPU: 24143, 0.00883517/step Wall: 24143, 0.00883517/step, 15.0787 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43856000 1901.7770 10422.2215 6887.7796 88.3069 -67536.3895 -711.4614 0.0000 0.0000 21983.3022 -26964.4637 310.6571 -48947.7659 -26802.7530 311.4218 -7.3940 7.2710 312548.0282 -11.2048 -11.0142 PRESSURE: 43856500 148.07 350.658 157.89 350.658 -134.411 193.76 157.89 193.76 -76.2512 GPRESSURE: 43856500 115.327 260.183 204.322 222.017 23.8197 210.45 122.579 371.075 -150.935 PRESSAVG: 43856500 -32.5206 22.3803 -12.5516 22.3803 36.0614 27.7822 -12.5516 27.7822 15.2596 GPRESSAVG: 43856500 -34.6428 21.313 -10.8047 20.1235 35.0639 29.1053 -14.282 26.1999 16.3811 TIMING: 43856500 CPU: 24147.4, 0.00891213/step Wall: 24147.4, 0.00891213/step, 15.2088 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43856500 1887.3295 10386.4242 6856.3213 85.4499 -67517.4070 -581.4101 0.0000 0.0000 22013.2790 -26870.0132 311.0808 -48883.2922 -26695.4831 311.0850 -20.8640 -3.9295 311166.6015 6.2668 5.6008 LDB: ============= START OF LOAD BALANCING ============== 24149.4 LDB: ============== END OF LOAD BALANCING =============== 24149.4 LDB: =============== DONE WITH MIGRATION ================ 24149.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24149.7 LDB: Largest compute 280 load 0.037699 is 12.5% of average load 0.301102 LDB: Average compute 0.011359 is 3.8% of average load 0.301102 LDB: TIME 24149.7 LOAD: AVG 0.301102 MAX 0.320364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24149.7 LOAD: AVG 0.301102 MAX 0.320364 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24149.7 LOAD: AVG 0.301102 MAX 0.318054 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24149.7 LDB: =============== DONE WITH MIGRATION ================ 24149.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43857000 105.606 178.765 -316.637 178.765 580.724 -173.111 -316.637 -173.111 339.885 GPRESSURE: 43857000 51.8177 253.436 -356.066 193.149 538.255 -178.616 -287.622 -85.599 488.089 PRESSAVG: 43857000 -26.3271 19.6508 38.6686 19.6508 39.9148 4.68114 38.6686 4.68114 3.45913 GPRESSAVG: 43857000 -28.4687 21.9721 37.0144 17.9514 40.5846 3.66486 40.8082 5.97236 6.08974 TIMING: 43857000 CPU: 24151.9, 0.00890565/step Wall: 24151.9, 0.00890565/step, 15.1965 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43857000 1852.9415 10462.6588 6889.0653 83.5586 -67539.0349 -726.1034 0.0000 0.0000 22091.8381 -26885.0760 312.1909 -48976.9141 -26714.1536 311.3473 342.0716 359.3873 310648.0628 5.6823 6.0685 PRESSURE: 43857500 273.171 21.0799 19.3301 21.0799 -64.4138 296.043 19.3301 296.043 585.699 GPRESSURE: 43857500 308.663 -84.93 -59.2111 94.8111 -22.1703 208.827 85.0762 236.963 590.426 PRESSAVG: 43857500 -47.3882 0.659647 13.0428 0.659647 101.489 -82.5039 13.0428 -82.5039 39.4156 GPRESSAVG: 43857500 -46.7726 2.26997 14.3174 2.99814 101.338 -83.4742 11.6896 -82.9861 38.3439 TIMING: 43857500 CPU: 24156.3, 0.00892357/step Wall: 24156.3, 0.00892357/step, 15.2258 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43857500 1795.0558 10209.6830 6994.6505 80.9389 -67826.7803 -531.2129 0.0000 0.0000 21937.0784 -27340.5867 310.0039 -49277.6651 -27160.4556 310.6180 264.8186 292.3060 310619.9101 31.1723 30.9696 PRESSURE: 43858000 149.472 -211.779 -86.3974 -211.779 680.228 91.2523 -86.3974 91.2523 124.189 GPRESSURE: 43858000 128.465 -16.5787 -69.205 -210.064 646.206 100.687 -198.886 126.216 270.999 PRESSAVG: 43858000 -2.33859 -27.624 -39.1698 -27.624 24.3487 42.8782 -39.1698 42.8782 -35.3267 GPRESSAVG: 43858000 -1.23955 -28.0848 -39.5494 -26.9161 24.5149 44.1771 -38.4291 43.4913 -35.1991 TIMING: 43858000 CPU: 24160.8, 0.00886293/step Wall: 24160.8, 0.00886293/step, 15.1211 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43858000 1807.8108 10154.8290 6886.8013 83.8044 -67636.1649 -644.3222 0.0000 0.0000 21721.4783 -27625.7634 306.9572 -49347.2417 -27442.8272 309.7542 317.9630 348.5567 311397.9300 -4.4388 -3.9746 LDB: ============= START OF LOAD BALANCING ============== 24163.6 LDB: ============== END OF LOAD BALANCING =============== 24163.6 LDB: =============== DONE WITH MIGRATION ================ 24163.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24164 LDB: Largest compute 137 load 0.040246 is 13.4% of average load 0.299993 LDB: Average compute 0.011327 is 3.8% of average load 0.299993 LDB: TIME 24164 LOAD: AVG 0.299993 MAX 0.333273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24164 LOAD: AVG 0.299993 MAX 0.333273 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24164 LOAD: AVG 0.299993 MAX 0.317944 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24164 LDB: =============== DONE WITH MIGRATION ================ 24164 Info: useSync: 1 useProxySync: 0 PRESSURE: 43858500 -392.752 137.245 128.088 137.245 392.02 -55.6152 128.088 -55.6152 821.964 GPRESSURE: 43858500 -299.237 100.751 163.038 -49.0225 547.576 -276.797 86.8481 -47.5965 620.328 PRESSAVG: 43858500 -35.4114 8.23533 12.915 8.23533 10.9322 -15.9031 12.915 -15.9031 -24.604 GPRESSAVG: 43858500 -33.1261 8.84335 13.5801 9.19063 9.50052 -14.5811 12.5876 -17.0534 -24.3047 TIMING: 43858500 CPU: 24165.2, 0.00891317/step Wall: 24165.2, 0.00891317/step, 15.2056 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43858500 1827.6544 10100.7946 6874.3617 76.9118 -67728.8834 -722.0165 0.0000 0.0000 21934.3314 -27636.8460 309.9651 -49571.1774 -27462.3075 307.3626 273.7441 289.5557 311416.7819 -16.3610 -15.9768 PRESSURE: 43859000 -523.544 -97.5749 -105.615 -97.5749 9.73718 99.9772 -105.615 99.9772 39.2865 GPRESSURE: 43859000 -595.317 25.2653 -176.562 -175.526 127.52 66.5727 -133.153 340.153 108.23 PRESSAVG: 43859000 -103.88 -9.80296 -11.6037 -9.80296 111.556 -12.774 -11.6037 -12.774 33.0919 GPRESSAVG: 43859000 -102.523 -8.73983 -11.744 -10.1694 112.786 -11.4398 -11.3055 -14.4531 32.3799 TIMING: 43859000 CPU: 24169.7, 0.00892769/step Wall: 24169.7, 0.00892769/step, 15.2292 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43859000 1882.1541 10295.1789 6903.1055 85.4747 -67189.8026 -889.1910 0.0000 0.0000 22041.3810 -26871.6995 311.4779 -48913.0805 -26696.5367 309.2322 -158.1734 -119.8557 311534.5263 13.5892 14.2142 PRESSURE: 43859500 1019.09 -547.418 -408.26 -547.418 -563.587 -424.567 -408.26 -424.567 -83.0328 GPRESSURE: 43859500 1054.13 -453.351 -422.289 -365.239 -409.912 -388.695 -244.034 -380.996 -201.482 PRESSAVG: 43859500 -86.1144 -2.68343 16.8242 -2.68343 87.0716 13.5202 16.8242 13.5202 -19.1253 GPRESSAVG: 43859500 -85.5526 -1.01903 16.9313 -1.16481 85.8008 12.7424 16.2987 11.526 -19.6806 TIMING: 43859500 CPU: 24174.1, 0.00887006/step Wall: 24174.1, 0.00887006/step, 15.1296 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43859500 1901.3231 10362.8108 6894.8049 89.5080 -67583.7231 -625.1118 0.0000 0.0000 22199.4502 -26760.9378 313.7116 -48960.3881 -26574.7764 312.0624 124.1580 147.5787 309793.4643 -6.0560 -6.4775 LDB: ============= START OF LOAD BALANCING ============== 24177.9 LDB: ============== END OF LOAD BALANCING =============== 24177.9 LDB: =============== DONE WITH MIGRATION ================ 24177.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24178.2 LDB: Largest compute 136 load 0.039439 is 13.1% of average load 0.301792 LDB: Average compute 0.011400 is 3.8% of average load 0.301792 LDB: TIME 24178.2 LOAD: AVG 0.301792 MAX 0.320738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24178.2 LOAD: AVG 0.301792 MAX 0.320738 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24178.2 LOAD: AVG 0.301792 MAX 0.319643 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24178.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24178.2 WRITING COORDINATES TO DCD FILE AT STEP 43860000 WRITING COORDINATES TO RESTART FILE AT STEP 43860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43860000 4.49797 21.6219 -159.687 21.6219 -573.302 -21.6426 -159.687 -21.6426 -81.8851 GPRESSURE: 43860000 23.0388 6.01473 -215.957 -10.8448 -658.572 -1.45134 -7.92423 -85.8958 65.9383 PRESSAVG: 43860000 -47.2354 30.0584 -21.8499 30.0584 -1.69703 -39.8839 -21.8499 -39.8839 5.28435 GPRESSAVG: 43860000 -46.8285 26.9009 -23.0312 30.4491 -3.25898 -41.1231 -20.8593 -40.668 7.89838 TIMING: 43860000 CPU: 24178.6, 0.00899929/step Wall: 24178.6, 0.00899929/step, 15.3488 hours remaining, 3726.210938 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: 43860000 1868.0920 10470.7658 6865.7694 83.6378 -67357.0525 -708.1576 0.0000 0.0000 21641.6604 -27135.2847 305.8292 -48776.9451 -26972.6636 311.4910 -216.8964 -189.8649 311644.8899 -14.5494 -14.0630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43860000 PRESSURE: 43860500 -977.943 -161.343 -140.774 -161.343 12.4343 -72.3681 -140.774 -72.3681 47.6534 GPRESSURE: 43860500 -817.338 -191.645 -85.0313 -263.162 45.7755 -122.331 -86.7745 53.8571 -90.5362 PRESSAVG: 43860500 -119.629 44.4982 -12.8482 44.4982 127.646 -20.578 -12.8482 -20.578 18.1416 GPRESSAVG: 43860500 -121.101 45.7057 -13.9511 44.1953 130.428 -21.0261 -13.0696 -20.3572 16.0987 TIMING: 43860500 CPU: 24183, 0.00884551/step Wall: 24183, 0.00884551/step, 15.0853 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43860500 1864.6645 10401.2606 6862.6385 83.7894 -67645.2272 -679.6816 0.0000 0.0000 22206.8068 -26905.7490 313.8156 -49112.5558 -26722.2223 310.9334 -305.9519 -287.3663 312673.1309 8.7197 8.4753 PRESSURE: 43861000 -425.069 -59.2726 142.368 -59.2726 126.32 61.7373 142.368 61.7373 -218.974 GPRESSURE: 43861000 -343.15 54.3193 167.925 -184.61 155.144 57.0571 257.2 151.829 -281.183 PRESSAVG: 43861000 -37.5212 8.99424 -18.0951 8.99424 31.0835 11.6651 -18.0951 11.6651 2.64681 GPRESSAVG: 43861000 -36.4959 10.342 -17.508 10.1948 31.8302 12.6841 -18.8321 11.9101 1.76079 TIMING: 43861000 CPU: 24187.5, 0.00887977/step Wall: 24187.5, 0.00887977/step, 15.1425 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43861000 1870.9015 10327.4959 6898.9220 92.0300 -67424.8759 -795.9727 0.0000 0.0000 22036.3571 -26995.1422 311.4069 -49031.4993 -26829.2470 311.0405 -172.5742 -156.3963 313277.6377 -1.2636 -0.9683 LDB: ============= START OF LOAD BALANCING ============== 24192.1 LDB: ============== END OF LOAD BALANCING =============== 24192.1 LDB: =============== DONE WITH MIGRATION ================ 24192.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24192.4 LDB: Largest compute 2902 load 0.038215 is 12.7% of average load 0.300393 LDB: Average compute 0.011317 is 3.8% of average load 0.300393 LDB: TIME 24192.4 LOAD: AVG 0.300393 MAX 0.32808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24192.4 LOAD: AVG 0.300393 MAX 0.32808 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24192.4 LOAD: AVG 0.300393 MAX 0.317749 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24192.4 LDB: =============== DONE WITH MIGRATION ================ 24192.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43861500 -849.304 387.648 -284.597 387.648 -393.487 -124.354 -284.597 -124.354 -440.353 GPRESSURE: 43861500 -791.902 447.72 -287.866 369.734 -341.78 -118.052 -96.9446 -454.754 -493.666 PRESSAVG: 43861500 -30.1603 -20.8397 42.1983 -20.8397 16.1942 -14.3489 42.1983 -14.3489 8.38254 GPRESSAVG: 43861500 -30.6873 -20.8324 42.2554 -19.847 16.7342 -14.4407 41.318 -15.3235 9.19179 TIMING: 43861500 CPU: 24191.9, 0.00889082/step Wall: 24191.9, 0.00889082/step, 15.1601 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43861500 1871.8617 10169.7768 6956.7280 93.2477 -67512.8343 -777.3692 0.0000 0.0000 21871.0482 -27327.5412 309.0708 -49198.5894 -27147.4144 310.2350 -561.0481 -542.4493 311954.1382 -1.8612 -1.5871 PRESSURE: 43862000 -143.689 445.674 -83.2993 445.674 -246.533 448.467 -83.2993 448.467 -115.758 GPRESSURE: 43862000 -148.554 299.897 60.6488 150.883 -237.334 425.995 -28.5771 29.7668 -128.316 PRESSAVG: 43862000 -28.3905 17.0034 16.0088 17.0034 26.3447 -14.8527 16.0088 -14.8527 -26.3501 GPRESSAVG: 43862000 -27.4015 16.8271 14.8255 15.2649 27.2086 -18.2833 19.1001 -12.3046 -26.7582 TIMING: 43862000 CPU: 24196.4, 0.0089007/step Wall: 24196.4, 0.0089007/step, 15.1757 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43862000 1883.6574 10313.0788 6894.9768 112.4666 -67322.3205 -671.3382 0.0000 0.0000 22105.9700 -26683.5091 312.3906 -48789.4791 -26504.7153 309.8108 -168.6601 -171.4014 311276.5942 -9.4653 -8.9837 PRESSURE: 43862500 -288.132 -209.676 -180.844 -209.676 -17.0134 -80.4189 -180.844 -80.4189 -283.4 GPRESSURE: 43862500 -142.402 -110.606 -181.645 -236.47 85.7574 100.669 -213.63 -10.7726 -406.621 PRESSAVG: 43862500 14.8783 -41.1139 -41.7632 -41.1139 -44.6431 -21.8295 -41.7632 -21.8295 -5.95971 GPRESSAVG: 43862500 17.0854 -41.3044 -41.9153 -43.8133 -44.509 -22.5856 -42.9606 -19.0248 -7.29466 TIMING: 43862500 CPU: 24200.9, 0.00898271/step Wall: 24200.9, 0.00898271/step, 15.3143 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43862500 1877.1362 10302.3741 6898.4876 83.7855 -67212.2340 -840.8436 0.0000 0.0000 22013.6881 -26877.6061 311.0865 -48891.2942 -26713.4438 312.1150 -196.1820 -154.4221 311463.6875 -11.9082 -11.5727 LDB: ============= START OF LOAD BALANCING ============== 24206.4 LDB: ============== END OF LOAD BALANCING =============== 24206.4 LDB: =============== DONE WITH MIGRATION ================ 24206.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24206.7 LDB: Largest compute 136 load 0.037682 is 12.5% of average load 0.301411 LDB: Average compute 0.011386 is 3.8% of average load 0.301411 LDB: TIME 24206.7 LOAD: AVG 0.301411 MAX 0.327857 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24206.7 LOAD: AVG 0.301411 MAX 0.327857 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24206.7 LOAD: AVG 0.301411 MAX 0.318837 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24206.7 LDB: =============== DONE WITH MIGRATION ================ 24206.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43863000 188.06 -138.604 -128.986 -138.604 164.801 101.183 -128.986 101.183 412.928 GPRESSURE: 43863000 280.376 -315.322 -169.085 -123.559 259.538 71.8789 -177.338 48.5583 286.652 PRESSAVG: 43863000 -25.5675 -12.4126 -23.6523 -12.4126 18.1073 -7.14567 -23.6523 -7.14567 8.15615 GPRESSAVG: 43863000 -24.8153 -13.4095 -23.3358 -9.67176 19.9953 -7.61477 -23.2857 -10.57 8.83054 TIMING: 43863000 CPU: 24205.3, 0.00889889/step Wall: 24205.3, 0.00889889/step, 15.1701 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43863000 1855.7953 10330.4550 6894.8417 92.7680 -67804.5089 -578.4186 0.0000 0.0000 21988.9420 -27220.1254 310.7368 -49209.0674 -27053.1457 310.5303 255.2629 275.5219 310258.3499 0.2320 1.3369 PRESSURE: 43863500 349.599 143.786 -356.185 143.786 146.678 -164.693 -356.185 -164.693 412.102 GPRESSURE: 43863500 306.112 338.351 -525.227 121.457 261.372 -228.29 -151.606 -127.463 438.105 PRESSAVG: 43863500 -3.90817 -60.5955 -20.7807 -60.5955 -23.6922 -8.31595 -20.7807 -8.31595 18.0489 GPRESSAVG: 43863500 -5.23998 -59.3559 -18.7617 -58.1368 -23.0944 -7.98629 -18.7589 -4.78718 17.0296 TIMING: 43863500 CPU: 24209.8, 0.00891968/step Wall: 24209.8, 0.00891968/step, 15.2043 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43863500 1878.1528 10250.9928 6952.4042 84.5021 -67652.2034 -714.9763 0.0000 0.0000 21990.1084 -27211.0193 310.7533 -49201.1278 -27023.4331 309.6265 302.7931 335.1965 309796.4330 -3.1838 -3.7683 PRESSURE: 43864000 -624.318 -34.1656 443.741 -34.1656 -227.582 138.873 443.741 138.873 -26.9427 GPRESSURE: 43864000 -589.338 -77.4312 447.388 42.8546 -108.184 53.2289 152.683 306.696 -103.951 PRESSAVG: 43864000 -6.76402 5.09584 -15.942 5.09584 7.87563 -42.4799 -15.942 -42.4799 -0.625034 GPRESSAVG: 43864000 -4.63688 3.15231 -16.8721 3.96812 7.68624 -40.1912 -15.2505 -43.035 -1.15976 TIMING: 43864000 CPU: 24214.3, 0.00898771/step Wall: 24214.3, 0.00898771/step, 15.3191 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43864000 1833.9560 10335.1468 6940.1277 85.0909 -67297.3162 -867.6075 0.0000 0.0000 21886.3354 -27084.2670 309.2869 -48970.6024 -26913.6024 311.2205 -292.9477 -267.1575 311972.4804 0.1622 0.6299 PRESSURE: 43864500 313.928 56.6428 -25.1063 56.6428 429.911 -70.1145 -25.1063 -70.1145 513.122 GPRESSURE: 43864500 471.746 241.715 -10.2784 159.727 282.719 -59.5965 142.271 -45.4479 549.895 PRESSAVG: 43864500 -4.08076 50.8926 -0.00780706 50.8926 -60.0503 27.2987 -0.00780703 27.2987 -15.9242 GPRESSAVG: 43864500 -3.62498 48.3916 -1.18346 50.2749 -59.1545 27.0787 -0.918422 26.9598 -16.6368 TIMING: 43864500 CPU: 24218.7, 0.00890295/step Wall: 24218.7, 0.00890295/step, 15.1734 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43864500 1798.3560 10332.7148 6893.7373 95.8355 -67676.1880 -576.8614 0.0000 0.0000 21844.8675 -27287.5383 308.7009 -49132.4058 -27114.1563 310.2315 418.9870 434.7868 310971.2030 -26.6851 -26.4721 LDB: ============= START OF LOAD BALANCING ============== 24220.7 LDB: ============== END OF LOAD BALANCING =============== 24220.7 LDB: =============== DONE WITH MIGRATION ================ 24220.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24221 LDB: Largest compute 2529 load 0.038885 is 12.9% of average load 0.301718 LDB: Average compute 0.011362 is 3.8% of average load 0.301718 LDB: TIME 24221 LOAD: AVG 0.301718 MAX 0.327171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24221 LOAD: AVG 0.301718 MAX 0.327171 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24221 LOAD: AVG 0.301718 MAX 0.319343 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24221 LDB: =============== DONE WITH MIGRATION ================ 24221 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43865000 WRITING COORDINATES TO RESTART FILE AT STEP 43865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43865000 -159.433 -371.777 -15.8093 -371.777 -485.643 -53.1318 -15.8093 -53.1318 -157.998 GPRESSURE: 43865000 -119.345 -193.584 -183.142 -519.596 -432.919 -17.7754 -19.841 -125.21 -221.421 PRESSAVG: 43865000 -23.7148 31.5338 14.21 31.5338 -3.78182 64.9237 14.21 64.9237 -31.7913 GPRESSAVG: 43865000 -25.3396 31.7324 16.0156 31.931 -3.13737 64.3771 15.7671 66.9237 -30.8252 TIMING: 43865000 CPU: 24223.2, 0.00896567/step Wall: 24223.2, 0.00896566/step, 15.279 hours remaining, 3726.210938 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: 43865000 1862.9842 10304.4130 6931.0303 73.9044 -67525.5963 -784.2248 0.0000 0.0000 21834.6330 -27302.8561 308.5562 -49137.4891 -27130.4067 309.2901 -267.6912 -257.8949 311075.0241 -19.7627 -19.7674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43865000 PRESSURE: 43865500 -301.746 -344.777 12.1128 -344.777 195.837 155.377 12.1128 155.377 377.207 GPRESSURE: 43865500 -204.226 -122.342 56.1222 -487.209 39.6036 81.7215 -164.931 63.4805 494.159 PRESSAVG: 43865500 12.8983 -38.9408 35.3811 -38.9408 32.8033 3.40529 35.3811 3.40529 -0.45411 GPRESSAVG: 43865500 12.6393 -38.5533 35.8293 -38.422 33.3269 2.28983 33.0097 4.94039 0.229575 TIMING: 43865500 CPU: 24227.7, 0.00897138/step Wall: 24227.7, 0.00897139/step, 15.2875 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43865500 1841.2944 10130.5101 6872.2081 92.3013 -67435.6382 -893.4280 0.0000 0.0000 21924.8894 -27467.8629 309.8317 -49392.7523 -27284.8674 309.6466 90.4328 109.8456 310814.7708 15.0825 15.3986 PRESSURE: 43866000 -330.921 -173.77 -343.137 -173.77 -287.12 -248.405 -343.137 -248.405 117.717 GPRESSURE: 43866000 -340.725 64.2148 -357.195 -394.657 -126.683 -165.135 -286.41 -119.013 -3.21839 PRESSAVG: 43866000 -65.5306 16.9669 20.6478 16.9669 7.23362 11.2183 20.6478 11.2183 -11.6395 GPRESSAVG: 43866000 -65.4894 16.1941 21.9643 15.9745 6.71605 10.9071 23.0982 9.54317 -10.2494 TIMING: 43866000 CPU: 24232.2, 0.00894445/step Wall: 24232.2, 0.00894445/step, 15.2403 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43866000 1861.8284 10187.6971 6838.4589 81.4882 -67481.7570 -769.9052 0.0000 0.0000 21937.0283 -27345.1614 310.0032 -49282.1896 -27174.4552 307.4450 -166.7744 -156.8755 311895.6939 -23.3122 -23.0076 LDB: ============= START OF LOAD BALANCING ============== 24235 LDB: ============== END OF LOAD BALANCING =============== 24235 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24235 LDB: ============= START OF LOAD BALANCING ============== 24235.4 LDB: Largest compute 136 load 0.037865 is 12.6% of average load 0.300635 LDB: Average compute 0.011339 is 3.8% of average load 0.300635 LDB: TIME 24235.4 LOAD: AVG 0.300635 MAX 0.322356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24235.4 LOAD: AVG 0.300635 MAX 0.322356 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24235.4 LOAD: AVG 0.300635 MAX 0.317034 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24235.4 LDB: =============== DONE WITH MIGRATION ================ 24235.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43866500 -11.8076 37.5137 88.1825 37.5137 22.7964 -4.14789 88.1825 -4.14789 -418.975 GPRESSURE: 43866500 133.261 21.1236 131.915 214.268 -65.6929 -81.2493 176.093 27.734 -343.856 PRESSAVG: 43866500 -49.5034 -6.39752 14.769 -6.39752 -52.4437 30.4146 14.769 30.4146 -18.8406 GPRESSAVG: 43866500 -47.9438 -6.99017 14.4102 -4.0234 -53.0931 31.5326 14.1581 30.1452 -17.6981 TIMING: 43866500 CPU: 24236.6, 0.00892813/step Wall: 24236.6, 0.00892812/step, 15.2113 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43866500 1828.0433 10363.0501 6951.2107 77.9481 -67492.3179 -950.9716 0.0000 0.0000 22062.1399 -27160.8974 311.7712 -49223.0374 -26995.1548 309.9406 -135.9955 -92.0961 310830.6379 -40.2626 -39.5783 PRESSURE: 43867000 584.656 -594.893 40.5663 -594.893 -325.991 -573.25 40.5663 -573.25 -236.069 GPRESSURE: 43867000 568.684 -663.643 90.6051 -502.304 -315.51 -447.054 -54.0094 -579.829 -39.7588 PRESSAVG: 43867000 -57.7416 -16.4679 16.0957 -16.4679 20.6514 -7.00971 16.0957 -7.00971 36.2062 GPRESSAVG: 43867000 -58.0905 -15.2991 15.4126 -18.0791 23.1327 -5.42269 16.5593 -9.14247 36.2835 TIMING: 43867000 CPU: 24241.1, 0.00892104/step Wall: 24241.1, 0.00892104/step, 15.198 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43867000 1851.2612 10344.5318 6870.0803 87.9434 -67592.9124 -685.7864 0.0000 0.0000 21779.6258 -27345.2564 307.7789 -49124.8822 -27176.7762 309.8246 7.5323 71.1385 311123.3790 -0.2946 0.4419 PRESSURE: 43867500 558.459 210.208 137.199 210.208 615.734 330.479 137.199 330.479 116.92 GPRESSURE: 43867500 515.849 169.436 133.625 342.579 537.146 371.004 -125.118 437.024 219.615 PRESSAVG: 43867500 -25.93 36.6434 65.2762 36.6434 12.068 -26.1904 65.2762 -26.1904 2.98074 GPRESSAVG: 43867500 -26.9047 35.7501 64.7676 38.1645 11.8874 -25.2869 63.7561 -24.5143 2.20967 TIMING: 43867500 CPU: 24245.6, 0.00898324/step Wall: 24245.6, 0.00898324/step, 15.3027 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43867500 1815.8741 10234.6116 6821.2576 80.0470 -67833.2507 -520.9722 0.0000 0.0000 22053.8275 -27348.6051 311.6538 -49402.4326 -27176.1044 309.1260 430.3712 424.2034 310309.0140 -3.6271 -4.2692 LDB: ============= START OF LOAD BALANCING ============== 24249.3 LDB: ============== END OF LOAD BALANCING =============== 24249.3 LDB: =============== DONE WITH MIGRATION ================ 24249.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24249.7 LDB: Largest compute 2510 load 0.039886 is 13.2% of average load 0.301828 LDB: Average compute 0.011384 is 3.8% of average load 0.301828 LDB: TIME 24249.7 LOAD: AVG 0.301828 MAX 0.324568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24249.7 LOAD: AVG 0.301828 MAX 0.324568 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24249.7 LOAD: AVG 0.301828 MAX 0.318888 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24249.7 LDB: =============== DONE WITH MIGRATION ================ 24249.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43868000 339.126 -154.961 29.6755 -154.961 430.808 22.3267 29.6755 22.3267 405.003 GPRESSURE: 43868000 325.206 -172.093 -18.1586 -229.1 447.176 13.7737 -12.0788 -87.485 423.95 PRESSAVG: 43868000 -33.4815 2.01335 -3.63983 2.01335 45.4733 -47.7587 -3.63983 -47.7587 -14.4177 GPRESSAVG: 43868000 -33.0471 0.825551 -2.43229 3.09466 46.9778 -47.1987 -5.15142 -47.3744 -14.0143 TIMING: 43868000 CPU: 24250.1, 0.00902424/step Wall: 24250.1, 0.00902424/step, 15.3713 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43868000 1874.3529 10326.6844 6902.6116 80.9435 -67827.2852 -432.7631 0.0000 0.0000 21927.5591 -27147.8968 309.8694 -49075.4559 -26975.3247 310.6689 391.6459 398.7777 311325.4720 -0.8086 -0.0279 PRESSURE: 43868500 -163.386 177.697 -52.9051 177.697 -481.061 58.9453 -52.9051 58.9453 -235.741 GPRESSURE: 43868500 -142.033 -24.4671 -103.074 206.665 -397.809 162.68 -147.11 10.3806 -262.52 PRESSAVG: 43868500 -38.417 -67.3352 -30.7372 -67.3352 98.455 -7.90113 -30.7372 -7.90113 16.3791 GPRESSAVG: 43868500 -39.7107 -68.7608 -30.6176 -69.0859 99.2357 -6.16239 -30.3413 -10.0087 14.9595 TIMING: 43868500 CPU: 24254.6, 0.00903881/step Wall: 24254.6, 0.00903881/step, 15.3949 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43868500 1936.2885 10332.2094 6855.2470 101.2213 -67446.9824 -955.9211 0.0000 0.0000 22017.4282 -27160.5090 311.1394 -49177.9372 -26993.2567 310.7023 -293.3960 -267.4538 310844.6226 25.4724 24.8282 PRESSURE: 43869000 -367.272 227.381 -79.1874 227.381 -444.77 -419.984 -79.1874 -419.984 -110.811 GPRESSURE: 43869000 -331.941 12.3611 -60.8837 224.113 -595.428 -532.318 45.3691 -508.748 47.6973 PRESSAVG: 43869000 -50.8473 28.4391 -15.6293 28.4391 -4.7809 28.6435 -15.6293 28.6435 -7.90704 GPRESSAVG: 43869000 -52.3734 27.1674 -16.2792 28.3333 -5.54655 30.2101 -15.3889 30.4787 -5.48144 TIMING: 43869000 CPU: 24259.1, 0.00903596/step Wall: 24259.1, 0.00903596/step, 15.3887 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43869000 1883.8408 10340.3984 6906.4458 87.8605 -67335.8289 -853.9354 0.0000 0.0000 21911.9474 -27059.2714 309.6488 -48971.2188 -26888.0997 309.9297 -307.6177 -293.2239 311299.7816 -21.1784 -21.1338 LDB: ============= START OF LOAD BALANCING ============== 24263.8 LDB: ============== END OF LOAD BALANCING =============== 24263.8 LDB: =============== DONE WITH MIGRATION ================ 24263.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24264.2 LDB: Largest compute 2510 load 0.039998 is 13.3% of average load 0.301594 LDB: Average compute 0.011369 is 3.8% of average load 0.301594 LDB: TIME 24264.2 LOAD: AVG 0.301594 MAX 0.324547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24264.2 LOAD: AVG 0.301594 MAX 0.324547 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24264.2 LOAD: AVG 0.301594 MAX 0.319319 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24264.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24264.2 PRESSURE: 43869500 26.9649 -10.5071 -356.874 -10.5071 96.1063 122.325 -356.874 122.325 -146.895 GPRESSURE: 43869500 103.298 148.552 -547.679 -8.1968 6.19953 134.347 -561.447 228.947 -96.3472 PRESSAVG: 43869500 -45.641 -4.52004 -8.83347 -4.52004 -0.461531 -61.8814 -8.83347 -61.8814 6.47326 GPRESSAVG: 43869500 -46.2712 -6.05416 -7.52362 -5.16486 0.0882159 -62.9567 -8.74924 -61.2563 5.18268 TIMING: 43869500 CPU: 24263.7, 0.00907089/step Wall: 24263.7, 0.00907089/step, 15.447 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43869500 1874.6245 10314.0232 6868.7484 85.3835 -67865.2264 -629.3293 0.0000 0.0000 21804.2015 -27547.5746 308.1262 -49351.7761 -27376.0337 309.7627 -7.9413 4.3836 310658.0773 -13.2098 -13.6668 WRITING COORDINATES TO DCD FILE AT STEP 43870000 WRITING COORDINATES TO RESTART FILE AT STEP 43870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43870000 132.516 116.02 189.61 116.02 43.5649 94.4883 189.61 94.4883 345.267 GPRESSURE: 43870000 25.0603 -29.6519 167.114 147.612 249.455 195.656 395.322 87.2671 346.692 PRESSAVG: 43870000 1.47617 -9.00242 15.0368 -9.00242 -62.0136 36.2795 15.0368 36.2795 9.32643 GPRESSAVG: 43870000 2.26969 -7.9681 14.9089 -10.8335 -63.7531 35.2006 13.9878 34.4436 9.15687 TIMING: 43870000 CPU: 24268.2, 0.00900471/step Wall: 24268.2, 0.00900471/step, 15.333 hours remaining, 3726.210938 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: 43870000 1813.8165 10297.7646 6853.2539 84.5721 -67681.0068 -657.5914 0.0000 0.0000 21827.4725 -27461.7187 308.4550 -49289.1912 -27293.8931 308.4358 173.7827 207.0690 311268.7885 -17.0703 -17.4422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43870000 PRESSURE: 43870500 -160.544 83.543 140.24 83.543 -161.003 187.965 140.24 187.965 -365.77 GPRESSURE: 43870500 -187.533 177.344 163.268 296.848 71.4565 204.402 73.9476 217.041 -477.524 PRESSAVG: 43870500 21.5935 25.6892 -35.5079 25.6892 16.3553 -67.458 -35.5079 -67.458 11.0781 GPRESSAVG: 43870500 21.1622 27.0693 -35.3304 26.8882 16.9148 -65.841 -32.6052 -67.597 12.4416 TIMING: 43870500 CPU: 24272.7, 0.00900594/step Wall: 24272.7, 0.00900594/step, 15.3339 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43870500 1868.7835 10281.6214 6938.4080 80.9219 -67523.1799 -854.7064 0.0000 0.0000 21830.3778 -27377.7737 308.4961 -49208.1514 -27215.5233 309.6781 -229.1058 -197.8666 310925.1117 16.3423 16.8395 LDB: ============= START OF LOAD BALANCING ============== 24278.2 LDB: ============== END OF LOAD BALANCING =============== 24278.2 LDB: =============== DONE WITH MIGRATION ================ 24278.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24278.6 LDB: Largest compute 2510 load 0.037038 is 12.3% of average load 0.300461 LDB: Average compute 0.011349 is 3.8% of average load 0.300461 LDB: TIME 24278.6 LOAD: AVG 0.300461 MAX 0.324899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24278.6 LOAD: AVG 0.300461 MAX 0.324899 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24278.6 LOAD: AVG 0.300461 MAX 0.317462 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24278.6 LDB: =============== DONE WITH MIGRATION ================ 24278.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43871000 580.791 -313.975 -335.646 -313.975 -470.738 78.6362 -335.646 78.6362 -7.16805 GPRESSURE: 43871000 425.235 -390.664 -312.462 -267.121 -383.199 201.777 -371.588 91.9029 120.082 PRESSAVG: 43871000 5.50267 13.1688 -21.8596 13.1688 -5.94202 -62.0226 -21.8596 -62.0226 40.1678 GPRESSAVG: 43871000 4.07713 12.0952 -20.9788 12.6191 -6.23489 -64.481 -22.5984 -62.7651 41.455 TIMING: 43871000 CPU: 24277.2, 0.00898491/step Wall: 24277.2, 0.00898491/step, 15.2968 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43871000 1850.3116 10382.9344 6874.5760 86.3539 -67975.9896 -713.7224 0.0000 0.0000 22077.7867 -27417.7494 311.9924 -49495.5361 -27252.7225 309.8562 34.2949 54.0395 310786.6437 13.2428 13.0991 PRESSURE: 43871500 -101.06 -303.95 123.919 -303.95 -53.1403 19.94 123.919 19.94 127.017 GPRESSURE: 43871500 -53.8162 -223.207 45.3685 -405.439 -135.159 214.206 19.4405 36.9263 278.758 PRESSAVG: 43871500 59.0243 -24.5285 -25.3498 -24.5285 -70.934 -28.9164 -25.3498 -28.9164 14.3778 GPRESSAVG: 43871500 58.694 -26.5134 -25.1869 -24.2545 -70.9894 -28.0642 -24.6282 -28.3569 13.2597 TIMING: 43871500 CPU: 24281.6, 0.00896065/step Wall: 24281.6, 0.00896065/step, 15.2543 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43871500 1872.8629 10193.5894 6852.6173 80.2978 -67708.0392 -684.1119 0.0000 0.0000 21762.6599 -27630.1238 307.5391 -49392.7836 -27453.9307 308.4780 -9.0613 29.9275 312053.3213 0.8227 0.3215 PRESSURE: 43872000 -17.6949 -213.7 14.3083 -213.7 592.517 -343.635 14.3083 -343.635 233.934 GPRESSURE: 43872000 -16.4004 -135.484 49.4119 -187.18 517.497 -292.17 -15.3469 -424.673 379.162 PRESSAVG: 43872000 -49.3035 -3.04732 -5.42758 -3.04732 3.52051 -58.7406 -5.42758 -58.7406 9.93105 GPRESSAVG: 43872000 -49.7795 -2.85294 -4.06619 -3.95767 3.18264 -60.3196 -7.24338 -59.3062 10.674 TIMING: 43872000 CPU: 24286.1, 0.00893278/step Wall: 24286.1, 0.00893278/step, 15.2056 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43872000 1809.4986 10233.0745 6889.5931 89.7890 -67494.6251 -716.4612 0.0000 0.0000 21787.8807 -27401.2503 307.8955 -49189.1311 -27235.8543 309.1208 269.5853 293.4194 311676.5529 -11.9507 -11.9743 PRESSURE: 43872500 -338.569 362.718 347.974 362.718 347.066 -125.024 347.974 -125.024 5.34645 GPRESSURE: 43872500 -188.424 271.929 327.869 407.818 344.134 -58.533 326.95 -178.445 -64.4205 PRESSAVG: 43872500 50.2102 10.2288 17.1283 10.2288 -3.28712 -30.7318 17.1283 -30.7318 9.35779 GPRESSAVG: 43872500 49.0082 8.71703 17.3654 11.6049 -4.72161 -30.195 16.5257 -31.7596 10.7158 TIMING: 43872500 CPU: 24290.6, 0.0090154/step Wall: 24290.6, 0.0090154/step, 15.345 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43872500 1906.8579 10313.2314 6864.8325 80.4763 -67810.4585 -630.6005 0.0000 0.0000 22155.2435 -27120.4172 313.0869 -49275.6608 -26937.2928 310.4157 4.6145 30.4298 310966.8027 18.7603 18.3341 LDB: ============= START OF LOAD BALANCING ============== 24292.6 LDB: ============== END OF LOAD BALANCING =============== 24292.6 LDB: =============== DONE WITH MIGRATION ================ 24292.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24292.9 LDB: Largest compute 2510 load 0.039644 is 13.2% of average load 0.299937 LDB: Average compute 0.011359 is 3.8% of average load 0.299937 LDB: TIME 24292.9 LOAD: AVG 0.299937 MAX 0.326223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24292.9 LOAD: AVG 0.299937 MAX 0.326223 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24292.9 LOAD: AVG 0.299937 MAX 0.317924 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24292.9 LDB: =============== DONE WITH MIGRATION ================ 24292.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43873000 61.4313 -189.213 -121.454 -189.213 561.304 -10.0744 -121.454 -10.0744 478.69 GPRESSURE: 43873000 275.844 3.33271 -111.766 -116.869 450.246 81.7697 -171.318 -93.737 416.9 PRESSAVG: 43873000 58.0275 -45.5432 -32.5359 -45.5432 -37.5511 -11.4303 -32.5359 -11.4303 43.0662 GPRESSAVG: 43873000 58.5597 -43.2429 -35.6541 -46.6453 -37.1075 -10.1798 -32.0442 -11.8514 40.3603 TIMING: 43873000 CPU: 24295.1, 0.0089779/step Wall: 24295.1, 0.0089779/step, 15.2799 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43873000 1875.7183 10465.3107 6850.8473 84.2598 -67784.3031 -581.8842 0.0000 0.0000 21960.9676 -27129.0836 310.3415 -49090.0511 -26966.9021 310.9836 367.1419 380.9965 311546.1615 21.1809 20.6042 PRESSURE: 43873500 -86.9304 60.8353 218.052 60.8353 -538.087 186.359 218.052 186.359 323.328 GPRESSURE: 43873500 -65.6933 158.828 311.334 12.8043 -431.726 263.15 123.426 152.949 246.58 PRESSAVG: 43873500 10.7612 22.3081 5.40366 22.3081 1.49375 -19.1776 5.40366 -19.1776 -5.26736 GPRESSAVG: 43873500 11.1558 21.9686 6.27784 22.4421 1.05185 -18.1311 7.36071 -20.435 -6.33508 TIMING: 43873500 CPU: 24299.6, 0.00893227/step Wall: 24299.6, 0.00893227/step, 15.201 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43873500 1875.9322 10400.1933 6840.5495 92.5109 -67711.7371 -623.7389 0.0000 0.0000 21961.4043 -27164.8859 310.3477 -49126.2901 -26996.3349 311.1223 -100.5629 -83.6130 310999.8741 2.3292 1.9575 PRESSURE: 43874000 -176.365 18.6854 -448.05 18.6854 538.13 106.821 -448.05 106.821 -267.195 GPRESSURE: 43874000 -247.347 -33.8566 -454.18 -11.2267 385.217 9.82404 -384.332 -137.952 -45.4214 PRESSAVG: 43874000 6.71727 7.58036 -44.4957 7.58036 -19.1888 56.1202 -44.4957 56.1202 0.900425 GPRESSAVG: 43874000 5.00917 6.45646 -45.0181 6.27294 -19.828 57.0684 -44.3636 56.2863 2.73718 TIMING: 43874000 CPU: 24304, 0.00894103/step Wall: 24304, 0.00894103/step, 15.2146 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43874000 1835.0052 10358.9439 6806.6188 79.9833 -67953.6685 -387.5333 0.0000 0.0000 21670.0810 -27590.5695 306.2309 -49260.6505 -27428.7096 308.8863 31.5235 30.8163 311521.1873 -3.8570 -4.0272 LDB: ============= START OF LOAD BALANCING ============== 24306.9 LDB: ============== END OF LOAD BALANCING =============== 24306.9 LDB: =============== DONE WITH MIGRATION ================ 24306.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24307.2 LDB: Largest compute 2510 load 0.039684 is 13.2% of average load 0.299941 LDB: Average compute 0.011324 is 3.8% of average load 0.299941 LDB: TIME 24307.2 LOAD: AVG 0.299941 MAX 0.32063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24307.2 LOAD: AVG 0.299941 MAX 0.32063 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24307.2 LOAD: AVG 0.299941 MAX 0.317095 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24307.2 LDB: =============== DONE WITH MIGRATION ================ 24307.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43874500 169.84 -193.642 7.45136 -193.642 2.89598 374.703 7.45136 374.703 -383.045 GPRESSURE: 43874500 145.995 -99.843 103.115 -294.505 -19.3469 337.063 248.228 203.423 -214.004 PRESSAVG: 43874500 36.2712 -11.1767 46.1758 -11.1767 -27.779 -49.6047 46.1758 -49.6047 10.6741 GPRESSAVG: 43874500 34.8997 -7.70078 45.5846 -12.4871 -26.2605 -48.544 45.6275 -48.4187 10.4558 TIMING: 43874500 CPU: 24308.5, 0.00895745/step Wall: 24308.5, 0.00895745/step, 15.2413 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43874500 1820.2773 10292.2376 6842.1062 93.7210 -68218.8259 -549.0027 0.0000 0.0000 22080.2616 -27639.2249 312.0273 -49719.4865 -27452.5604 308.2286 -70.1029 -29.1186 309729.7094 6.3888 6.3650 WRITING COORDINATES TO DCD FILE AT STEP 43875000 WRITING COORDINATES TO RESTART FILE AT STEP 43875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43875000 232.488 -116.428 212.958 -116.428 -171.456 133.785 212.958 133.785 -83.8904 GPRESSURE: 43875000 222.11 -29.3622 274.618 75.8229 -126.874 86.3164 306.253 -16.7507 -141.699 PRESSAVG: 43875000 43.7491 -5.02663 63.7787 -5.02663 -39.4255 -84.6527 63.7787 -84.6527 -15.0522 GPRESSAVG: 43875000 44.1688 -8.81948 65.2415 -2.84879 -41.2076 -84.7252 64.0575 -85.6422 -15.4981 TIMING: 43875000 CPU: 24313.1, 0.00910093/step Wall: 24313.1, 0.00910093/step, 15.4842 hours remaining, 3726.210938 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: 43875000 1935.0624 10512.3621 6914.2364 84.6220 -68047.9751 -467.7635 0.0000 0.0000 21876.0360 -27193.4196 309.1413 -49069.4556 -27021.7957 309.3991 -7.6193 -15.4877 311063.1485 -3.5762 -4.1790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43875000 PRESSURE: 43875500 -523.943 96.6635 6.6421 96.6635 -164.624 10.2052 6.6421 10.2052 219.319 GPRESSURE: 43875500 -382.163 80.0848 -45.8142 84.3433 -317.653 52.2848 256.63 -31.2919 150.515 PRESSAVG: 43875500 -32.8796 52.7274 6.96989 52.7274 30.9823 -66.9651 6.96989 -66.9651 16.1119 GPRESSAVG: 43875500 -32.2369 53.2301 6.70696 51.1429 30.8993 -65.4218 6.16342 -66.3011 16.5889 TIMING: 43875500 CPU: 24317.5, 0.00894978/step Wall: 24317.5, 0.00894978/step, 15.2258 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43875500 1884.6605 10389.7416 6878.7283 84.7543 -67768.4435 -684.5692 0.0000 0.0000 21911.4883 -27303.6398 309.6423 -49215.1280 -27132.7659 310.2802 -156.4161 -183.1004 311036.5964 4.7382 5.0838 LDB: ============= START OF LOAD BALANCING ============== 24321.3 LDB: ============== END OF LOAD BALANCING =============== 24321.3 LDB: =============== DONE WITH MIGRATION ================ 24321.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24321.6 LDB: Largest compute 2615 load 0.037311 is 12.4% of average load 0.301425 LDB: Average compute 0.011326 is 3.8% of average load 0.301425 LDB: TIME 24321.6 LOAD: AVG 0.301425 MAX 0.330832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24321.6 LOAD: AVG 0.301425 MAX 0.330832 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24321.6 LOAD: AVG 0.301425 MAX 0.319014 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24321.6 LDB: =============== DONE WITH MIGRATION ================ 24321.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43876000 62.4237 101.944 -199.512 101.944 -535.793 -382.411 -199.512 -382.411 -712.231 GPRESSURE: 43876000 79.9205 108.387 -208.197 39.0446 -500.527 -609.424 -180.405 -289.491 -658.615 PRESSAVG: 43876000 -15.2933 -35.6534 41.4259 -35.6534 -48.931 -40.3089 41.4259 -40.3089 20.6128 GPRESSAVG: 43876000 -12.2361 -35.9322 43.8274 -36.5494 -49.0078 -39.4943 41.7003 -43.0868 19.9304 TIMING: 43876000 CPU: 24322, 0.00893128/step Wall: 24322, 0.00893128/step, 15.1931 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43876000 1789.3876 10344.9609 6961.0144 80.1401 -67703.6435 -704.3886 0.0000 0.0000 21830.2533 -27402.2758 308.4943 -49232.5291 -27215.7685 308.9329 -395.1999 -359.7405 312198.5125 -14.5372 -13.7712 PRESSURE: 43876500 76.609 203.118 325.008 203.118 50.0064 73.0459 325.008 73.0459 1041.88 GPRESSURE: 43876500 132.924 347.196 215.958 165.699 191.834 46.5671 354.112 9.71537 992.697 PRESSAVG: 43876500 48.0164 -55.1727 35.9338 -55.1727 -37.89 -56.5936 35.9338 -56.5936 16.0053 GPRESSAVG: 43876500 47.8418 -54.7044 35.9169 -52.9251 -38.8424 -55.6029 33.8402 -57.1761 17.8765 TIMING: 43876500 CPU: 24326.4, 0.00887972/step Wall: 24326.4, 0.00887972/step, 15.1042 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43876500 1834.0299 10447.8522 6899.6560 83.4651 -67696.5278 -606.6036 0.0000 0.0000 21866.4914 -27171.6369 309.0064 -49038.1283 -26994.7333 310.1942 389.4990 439.1514 310612.3396 8.7106 8.9586 PRESSURE: 43877000 -689.659 -267.004 -68.3863 -267.004 323.836 284.354 -68.3863 284.354 -45.1427 GPRESSURE: 43877000 -463.543 -498.304 -53.4266 -130.297 253.953 309.458 58.2264 17.4121 -218.96 PRESSAVG: 43877000 -8.65845 -12.6412 16.7305 -12.6412 -41.5325 54.6069 16.7305 54.6069 -15.4065 GPRESSAVG: 43877000 -8.35218 -11.8212 17.2038 -11.0758 -41.7662 54.1817 17.0535 54.7832 -15.0727 TIMING: 43877000 CPU: 24330.9, 0.0089555/step Wall: 24330.9, 0.0089555/step, 15.2318 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43877000 1901.0855 10378.4391 6856.1100 83.4892 -67693.9181 -639.1450 0.0000 0.0000 21893.4007 -27220.5385 309.3867 -49113.9392 -27051.9749 310.6941 -136.9885 -142.8499 311437.1007 -21.8658 -21.7304 LDB: ============= START OF LOAD BALANCING ============== 24335.5 LDB: ============== END OF LOAD BALANCING =============== 24335.5 LDB: =============== DONE WITH MIGRATION ================ 24335.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24335.9 LDB: Largest compute 2521 load 0.037305 is 12.4% of average load 0.300474 LDB: Average compute 0.011344 is 3.8% of average load 0.300474 LDB: TIME 24335.9 LOAD: AVG 0.300474 MAX 0.32578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24335.9 LOAD: AVG 0.300474 MAX 0.32578 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24335.9 LOAD: AVG 0.300474 MAX 0.317363 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24335.9 LDB: =============== DONE WITH MIGRATION ================ 24335.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43877500 305.493 76.8115 272.682 76.8115 -443.181 -238.963 272.682 -238.963 41.4963 GPRESSURE: 43877500 331.776 127.907 259.829 135.632 -343.459 -322.806 264.398 -384.989 6.03711 PRESSAVG: 43877500 42.7007 12.2879 91.1286 12.2879 -15.7581 -11.7348 91.1286 -11.7348 -6.77778 GPRESSAVG: 43877500 44.0494 11.095 89.6793 14.2381 -14.9642 -10.8907 90.9909 -11.4408 -7.21407 TIMING: 43877500 CPU: 24335.4, 0.00893103/step Wall: 24335.4, 0.00893103/step, 15.189 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43877500 1862.9900 10392.1071 6871.9989 83.9842 -67843.6726 -612.8011 0.0000 0.0000 22041.9766 -27203.4170 311.4863 -49245.3936 -27035.7276 311.4482 -32.0639 -1.8819 311110.0216 6.7216 7.2904 PRESSURE: 43878000 -584.829 102.643 402.88 102.643 301.195 -289.415 402.88 -289.415 130.223 GPRESSURE: 43878000 -652.133 -90.1901 502.823 -48.5301 276.642 -307.194 359.269 -337.213 207.388 PRESSAVG: 43878000 24.1697 0.894315 50.2055 0.894315 -24.7694 7.68873 50.2055 7.68873 0.288591 GPRESSAVG: 43878000 20.9849 1.95546 50.7224 -0.915271 -23.2191 8.08463 51.5232 9.01486 -0.587912 TIMING: 43878000 CPU: 24339.9, 0.00893895/step Wall: 24339.9, 0.00893895/step, 15.2012 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43878000 1845.9940 10231.3201 6859.6763 75.8970 -67519.6322 -868.1656 0.0000 0.0000 22047.6998 -27327.2106 311.5672 -49374.9104 -27149.4408 310.2965 -51.1369 -56.0345 312029.6419 -0.1037 -0.9407 PRESSURE: 43878500 -493.761 3.52784 254.635 3.52784 -562.766 -402.396 254.635 -402.396 -233.612 GPRESSURE: 43878500 -378.172 163.2 178.518 240.469 -579.627 -236.337 236.348 -252.471 -270.878 PRESSAVG: 43878500 21.7281 8.58367 30.0698 8.58367 -20.8371 -22.7755 30.0698 -22.7755 25.2884 GPRESSAVG: 43878500 21.9739 8.66612 28.4164 8.21019 -19.1187 -23.4583 30.8255 -22.0847 25.7523 TIMING: 43878500 CPU: 24344.4, 0.00901053/step Wall: 24344.4, 0.00901053/step, 15.3217 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43878500 1879.5849 10309.0771 6834.0696 69.6892 -67793.4912 -684.9809 0.0000 0.0000 22099.2622 -27286.7890 312.2958 -49386.0512 -27111.9527 309.6568 -430.0463 -409.5590 310910.4911 8.7265 9.5358 LDB: ============= START OF LOAD BALANCING ============== 24349.9 LDB: ============== END OF LOAD BALANCING =============== 24349.9 LDB: =============== DONE WITH MIGRATION ================ 24349.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24350.3 LDB: Largest compute 2598 load 0.039936 is 13.3% of average load 0.301239 LDB: Average compute 0.011398 is 3.8% of average load 0.301239 LDB: TIME 24350.3 LOAD: AVG 0.301239 MAX 0.328645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24350.3 LOAD: AVG 0.301239 MAX 0.328645 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24350.3 LOAD: AVG 0.301239 MAX 0.319129 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24350.3 LDB: =============== DONE WITH MIGRATION ================ 24350.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43879000 216.494 -224.61 144.137 -224.61 -143.062 33.3074 144.137 33.3074 -72.0447 GPRESSURE: 43879000 360.233 -148.78 199.217 -264.693 -111.767 112.129 5.53709 13.9072 -159.049 PRESSAVG: 43879000 -6.81695 -7.1608 0.940701 -7.1608 -24.4553 -75.4354 0.940701 -75.4354 -37.535 GPRESSAVG: 43879000 -7.61586 -3.56058 2.62391 -7.06209 -23.0354 -76.4641 -2.01942 -75.9002 -35.7102 TIMING: 43879000 CPU: 24348.9, 0.00907581/step Wall: 24348.9, 0.00907581/step, 15.4314 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43879000 1861.6293 10443.0821 6912.7497 84.3388 -68027.0469 -671.6312 0.0000 0.0000 21943.3315 -27453.5467 310.0923 -49396.8782 -27286.3672 310.1525 0.4627 29.8056 310242.7353 -22.9357 -22.1205 PRESSURE: 43879500 316.06 2.71981 -251.261 2.71981 35.0601 82.7511 -251.261 82.7511 -76.8736 GPRESSURE: 43879500 273.572 11.398 -248.458 40.0304 33.7274 -173.226 -246.387 245.5 -6.9304 PRESSAVG: 43879500 -36.3712 38.4703 56.3076 38.4703 45.2925 -41.9315 56.3076 -41.9315 0.574759 GPRESSAVG: 43879500 -38.0608 38.7963 56.1386 39.2696 46.3286 -41.2584 58.1847 -44.0012 -0.181174 TIMING: 43879500 CPU: 24353.4, 0.00890025/step Wall: 24353.4, 0.00890025/step, 15.1317 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43879500 1824.0369 10275.3390 6895.3535 75.0685 -67926.3020 -553.5780 0.0000 0.0000 21996.7804 -27413.3017 310.8476 -49410.0822 -27241.0447 309.8606 91.4157 100.1231 309887.5673 3.1654 2.6955 WRITING COORDINATES TO DCD FILE AT STEP 43880000 WRITING COORDINATES TO RESTART FILE AT STEP 43880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43880000 -95.7963 106.509 26.6891 106.509 -958.367 113.346 26.6891 113.346 -486.219 GPRESSURE: 43880000 -142.931 54.8885 101.382 276.665 -781.237 4.00201 237.756 96.8955 -546.326 PRESSAVG: 43880000 12.4945 20.8094 -60.2715 20.8094 1.54875 -24.5334 -60.2715 -24.5334 -11.2305 GPRESSAVG: 43880000 12.3702 19.1183 -61.4023 22.8753 0.164735 -25.0529 -60.6518 -26.4678 -10.6516 TIMING: 43880000 CPU: 24357.8, 0.00897025/step Wall: 24357.8, 0.00897025/step, 15.2494 hours remaining, 3726.210938 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: 43880000 1949.1876 10436.0540 6828.7881 70.1760 -67997.3463 -775.7459 0.0000 0.0000 21961.9298 -27526.9567 310.3551 -49488.8865 -27348.7314 308.9552 -513.4606 -490.1648 308796.9438 0.9376 0.6278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43880000 PRESSURE: 43880500 40.5757 415.92 -240.103 415.92 106.545 -287.431 -240.103 -287.431 401.106 GPRESSURE: 43880500 101.402 265.409 -227.872 360.928 25.3544 -321.779 -383.315 -206.593 486.263 PRESSAVG: 43880500 -47.3126 61.8776 -72.3767 61.8776 14.8449 -29.6094 -72.3767 -29.6094 -13.8867 GPRESSAVG: 43880500 -50.6882 62.762 -71.9006 61.2725 13.809 -29.9418 -73.4132 -28.5213 -14.0383 TIMING: 43880500 CPU: 24362.3, 0.00895779/step Wall: 24362.3, 0.00895779/step, 15.227 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43880500 1864.4407 10389.5802 6904.3916 79.6910 -67764.6282 -621.7785 0.0000 0.0000 21733.4111 -27414.8920 307.1258 -49148.3031 -27247.0989 309.3655 182.7420 204.3400 310464.4335 -15.4515 -16.9725 LDB: ============= START OF LOAD BALANCING ============== 24364.3 LDB: ============== END OF LOAD BALANCING =============== 24364.3 LDB: =============== DONE WITH MIGRATION ================ 24364.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24364.6 LDB: Largest compute 2598 load 0.038528 is 12.8% of average load 0.301206 LDB: Average compute 0.011359 is 3.8% of average load 0.301206 LDB: TIME 24364.6 LOAD: AVG 0.301206 MAX 0.321954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24364.6 LOAD: AVG 0.301206 MAX 0.321954 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24364.6 LOAD: AVG 0.301206 MAX 0.318852 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24364.6 LDB: =============== DONE WITH MIGRATION ================ 24364.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43881000 305.847 187.636 203.34 187.636 311.583 -65.865 203.34 -65.865 -432.998 GPRESSURE: 43881000 294.145 48.5434 -34.5916 69.3263 154.755 40.8211 75.1404 -182.772 -223.633 PRESSAVG: 43881000 -80.6331 55.1594 -8.04186 55.1594 79.8085 -6.13633 -8.04186 -6.13633 34.8311 GPRESSAVG: 43881000 -80.281 53.8039 -6.91244 56.9796 80.2986 -7.40069 -10.1094 -7.80324 36.1555 TIMING: 43881000 CPU: 24366.8, 0.00897779/step Wall: 24366.8, 0.00897779/step, 15.2598 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43881000 1916.2576 10366.6472 6855.6062 88.2144 -67668.0069 -812.8311 0.0000 0.0000 22038.0203 -27216.0922 311.4304 -49254.1126 -27044.4187 310.5732 61.4771 75.0890 309400.3903 11.3355 12.0577 PRESSURE: 43881500 -457.317 -68.1541 179.68 -68.1541 -178.432 369.307 179.68 369.307 -238.254 GPRESSURE: 43881500 -501.571 -5.0808 206.459 22.5567 -114.992 193.753 49.5469 340.258 -148.182 PRESSAVG: 43881500 4.97977 33.9736 30.2619 33.9736 -33.9413 -50.9291 30.2619 -50.9291 1.09593 GPRESSAVG: 43881500 4.89622 33.5769 28.9804 32.6899 -33.3387 -50.931 32.6331 -50.2347 0.605474 TIMING: 43881500 CPU: 24371.3, 0.00896468/step Wall: 24371.3, 0.00896468/step, 15.2362 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43881500 1867.0358 10235.0062 6835.7345 89.2660 -67288.4974 -905.5417 0.0000 0.0000 21775.8395 -27391.1570 307.7254 -49166.9965 -27224.2197 310.5304 -291.3344 -254.9146 311519.9467 -9.2885 -9.2790 PRESSURE: 43882000 41.936 146.618 220.861 146.618 54.5171 288.847 220.861 288.847 317.55 GPRESSURE: 43882000 143.497 92.6819 79.6255 94.5179 100.265 389.829 452.704 160.861 240.77 PRESSAVG: 43882000 -11.6132 59.166 -38.6515 59.166 17.4708 -29.9781 -38.6515 -29.9781 -37.4102 GPRESSAVG: 43882000 -12.6739 57.6196 -39.683 61.0196 19.3949 -28.7457 -38.3168 -30.5919 -37.7202 TIMING: 43882000 CPU: 24375.8, 0.00898002/step Wall: 24375.8, 0.00898002/step, 15.261 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43882000 1892.7956 10274.4743 6944.3689 88.3358 -67643.0150 -775.3479 0.0000 0.0000 21936.6095 -27281.7788 309.9973 -49218.3883 -27111.8439 310.3350 138.0011 161.5110 309715.0888 -10.5175 -10.3331 LDB: ============= START OF LOAD BALANCING ============== 24378.6 LDB: ============== END OF LOAD BALANCING =============== 24378.6 LDB: =============== DONE WITH MIGRATION ================ 24378.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24379 LDB: Largest compute 2511 load 0.042515 is 14.1% of average load 0.301029 LDB: Average compute 0.011373 is 3.8% of average load 0.301029 LDB: TIME 24379 LOAD: AVG 0.301029 MAX 0.322499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24379 LOAD: AVG 0.301029 MAX 0.322499 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24379 LOAD: AVG 0.301029 MAX 0.318645 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24379 LDB: =============== DONE WITH MIGRATION ================ 24379 Info: useSync: 1 useProxySync: 0 PRESSURE: 43882500 -97.7371 123.033 172.582 123.033 -536.543 37.4288 172.582 37.4288 -228.782 GPRESSURE: 43882500 -152.842 296.171 120.167 108.457 -448.953 135.958 218.991 66.6537 -223.458 PRESSAVG: 43882500 0.153802 50.4934 -10.2519 50.4934 -5.11089 -23.3275 -10.2519 -23.3275 0.106523 GPRESSAVG: 43882500 -0.81497 50.9153 -11.0869 50.0119 -4.7511 -24.1528 -11.2463 -24.1041 -1.37163 TIMING: 43882500 CPU: 24380.3, 0.00897554/step Wall: 24380.3, 0.00897553/step, 15.2522 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43882500 1886.8887 10355.6876 6892.6802 78.3285 -68007.6740 -724.5630 0.0000 0.0000 22042.2338 -27476.4182 311.4899 -49518.6520 -27305.5849 310.2209 -287.6876 -275.0842 310617.9510 -1.6169 -2.3126 PRESSURE: 43883000 -333.628 281.936 -45.2114 281.936 127.676 110.298 -45.2114 110.298 47.0144 GPRESSURE: 43883000 -311.625 115.956 95.123 25.4154 75.8448 -108.98 14.8998 117.553 62.9961 PRESSAVG: 43883000 1.59279 12.6517 -59.6353 12.6517 37.0604 -36.6534 -59.6353 -36.6534 5.00485 GPRESSAVG: 43883000 0.672121 11.7917 -58.6686 13.439 34.9612 -35.3093 -58.5361 -37.4272 5.81144 TIMING: 43883000 CPU: 24384.7, 0.0088967/step Wall: 24384.7, 0.0088967/step, 15.117 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43883000 1902.8953 10341.1463 6866.5135 80.4758 -68157.8527 -530.8160 0.0000 0.0000 21982.8922 -27514.7457 310.6514 -49497.6379 -27347.0298 309.1130 -52.9792 -57.5946 310860.4578 14.5527 13.8149 PRESSURE: 43883500 396.211 -21.045 -84.0822 -21.045 -653.164 50.4067 -84.0822 50.4067 -154.761 GPRESSURE: 43883500 451.399 -131.618 93.8166 39.797 -518.792 -100.159 -262.664 213.633 -234.316 PRESSAVG: 43883500 -29.1019 48.2123 73.5208 48.2123 -27.8026 -17.2428 73.5208 -17.2428 26.3919 GPRESSAVG: 43883500 -29.9925 45.8411 72.493 47.7022 -27.7328 -17.6666 73.1295 -15.3161 27.552 TIMING: 43883500 CPU: 24389.2, 0.0090167/step Wall: 24389.2, 0.0090167/step, 15.3196 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43883500 1835.4708 10220.0287 6904.5736 90.0474 -67722.4995 -785.1425 0.0000 0.0000 21997.6769 -27459.8445 310.8603 -49457.5214 -27291.2472 309.7088 -137.2380 -100.5697 310593.0322 -10.1708 -10.0578 LDB: ============= START OF LOAD BALANCING ============== 24393 LDB: ============== END OF LOAD BALANCING =============== 24393 LDB: =============== DONE WITH MIGRATION ================ 24393 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24393.3 LDB: Largest compute 2511 load 0.039451 is 13.1% of average load 0.300167 LDB: Average compute 0.011354 is 3.8% of average load 0.300167 LDB: TIME 24393.3 LOAD: AVG 0.300167 MAX 0.322846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24393.3 LOAD: AVG 0.300167 MAX 0.322846 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24393.3 LOAD: AVG 0.300167 MAX 0.317986 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24393.3 LDB: =============== DONE WITH MIGRATION ================ 24393.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43884000 21.1068 323.504 67.737 323.504 468.797 -769.925 67.737 -769.925 554.571 GPRESSURE: 43884000 84.7912 164.125 -56.0085 194.22 515.981 -695.866 306.705 -437.148 521.469 PRESSAVG: 43884000 -38.2386 -3.26303 12.8521 -3.26303 -0.251948 -10.3921 12.8521 -10.3921 12.4191 GPRESSAVG: 43884000 -35.9235 -2.58554 12.9327 -4.28206 1.65862 -12.3338 14.0228 -9.44511 11.3665 TIMING: 43884000 CPU: 24393.7, 0.00896173/step Wall: 24393.7, 0.00896174/step, 15.225 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43884000 1847.3228 10220.0291 6847.5545 90.6473 -67843.3937 -740.7603 0.0000 0.0000 21909.4710 -27669.1292 309.6138 -49578.6001 -27493.2201 308.7504 348.1584 374.0805 309158.3736 -8.6905 -7.6328 PRESSURE: 43884500 155.87 119.438 -372.516 119.438 181.903 -300.399 -372.516 -300.399 240.839 GPRESSURE: 43884500 168.554 81.2176 -372.485 -67.431 262.467 -338.835 -386.041 -307.011 230.441 PRESSAVG: 43884500 46.1394 4.20531 -50.824 4.20531 -15.4718 -48.144 -50.824 -48.144 17.4303 GPRESSAVG: 43884500 47.1435 4.48751 -49.5264 3.72413 -15.4302 -49.0151 -51.1628 -48.1345 16.4678 TIMING: 43884500 CPU: 24398.2, 0.00890047/step Wall: 24398.2, 0.00890047/step, 15.1197 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43884500 1836.3827 10193.1024 6838.9366 79.0234 -67862.4692 -531.4628 0.0000 0.0000 21967.6196 -27478.8672 310.4355 -49446.4868 -27294.7365 308.4123 192.8708 220.4878 309253.2893 16.0326 16.0604 WRITING COORDINATES TO DCD FILE AT STEP 43885000 WRITING COORDINATES TO RESTART FILE AT STEP 43885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43885000 190.657 -120.887 -16.0772 -120.887 -213.172 -165.965 -16.0772 -165.965 123.498 GPRESSURE: 43885000 131.938 -83.0184 143.089 -324.226 -147.724 -237.903 85.8444 -130.254 170.64 PRESSAVG: 43885000 100.466 -13.4232 -32.9164 -13.4232 -89.133 51.4826 -32.9164 51.4826 19.7793 GPRESSAVG: 43885000 99.6986 -13.365 -31.994 -10.7751 -90.5393 53.6375 -30.41 49.6923 20.5057 TIMING: 43885000 CPU: 24402.6, 0.00894407/step Wall: 24402.6, 0.00894407/step, 15.1925 hours remaining, 3726.210938 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: 43885000 1803.9991 10342.7901 6835.3063 77.1394 -67440.3654 -761.4877 0.0000 0.0000 21845.6237 -27296.9945 308.7115 -49142.6181 -27141.4529 310.1603 33.6611 51.6180 310109.1962 10.3709 9.8883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43885000 LDB: ============= START OF LOAD BALANCING ============== 24407.3 LDB: ============== END OF LOAD BALANCING =============== 24407.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24407.3 LDB: ============= START OF LOAD BALANCING ============== 24407.6 LDB: Largest compute 2511 load 0.038719 is 12.9% of average load 0.301231 LDB: Average compute 0.011376 is 3.8% of average load 0.301231 LDB: TIME 24407.6 LOAD: AVG 0.301231 MAX 0.327371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24407.6 LOAD: AVG 0.301231 MAX 0.327371 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24407.6 LOAD: AVG 0.301231 MAX 0.319285 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24407.6 LDB: =============== DONE WITH MIGRATION ================ 24407.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43885500 -575.053 147.389 -26.5846 147.389 82.5185 -329.833 -26.5846 -329.833 -250.317 GPRESSURE: 43885500 -467.489 223.849 -161.463 181.422 66.795 -358.888 31.4231 -185.946 -271.98 PRESSAVG: 43885500 53.2669 33.7257 -4.25765 33.7257 -39.3159 25.0004 -4.25765 25.0004 4.37481 GPRESSAVG: 43885500 53.7068 35.7729 -4.57495 34.8818 -37.0072 24.6218 -4.72151 26.4138 1.67002 TIMING: 43885500 CPU: 24407.1, 0.0089566/step Wall: 24407.1, 0.0089566/step, 15.2125 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43885500 1922.7612 10384.1272 6888.0623 91.6074 -67851.7589 -619.0423 0.0000 0.0000 22165.3437 -27018.8995 313.2297 -49184.2431 -26840.9550 312.0772 -247.6174 -224.2247 309325.7754 6.1086 6.1232 PRESSURE: 43886000 -439.7 -113.702 30.5541 -113.702 -154.405 79.2259 30.5541 79.2259 -110.658 GPRESSURE: 43886000 -288.804 -370.174 16.2077 -77.2652 -213.212 34.4626 39.1491 60.6373 -180.647 PRESSAVG: 43886000 12.048 -49.6481 -62.5709 -49.6481 8.14655 -18.9801 -62.5709 -18.9801 4.00914 GPRESSAVG: 43886000 10.9135 -49.722 -64.7772 -49.0061 8.03172 -19.0148 -61.8379 -16.4381 4.52805 TIMING: 43886000 CPU: 24411.6, 0.00898537/step Wall: 24411.6, 0.00898537/step, 15.2602 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43886000 1869.3289 10358.3770 6870.0601 79.6845 -67433.4219 -788.3073 0.0000 0.0000 21966.8978 -27077.3809 310.4253 -49044.2788 -26905.0130 311.5103 -234.9212 -227.5543 309689.0682 8.0679 7.8244 PRESSURE: 43886500 -128.051 -187.817 -132.611 -187.817 -145.964 -318.704 -132.611 -318.704 140.244 GPRESSURE: 43886500 121.377 -220.467 -100.019 -178.144 -433.826 -657.325 138.461 -122.286 248.423 PRESSAVG: 43886500 43.2053 -15.0277 31.9546 -15.0277 29.8901 65.0951 31.9546 65.0951 -2.8461 GPRESSAVG: 43886500 44.5521 -13.6974 33.1092 -15.3296 31.2793 67.2905 31.9727 62.6672 -4.0096 TIMING: 43886500 CPU: 24416.1, 0.00893375/step Wall: 24416.1, 0.00893375/step, 15.1712 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43886500 1856.4669 10329.4914 6850.8165 81.7976 -67727.8203 -753.2945 0.0000 0.0000 22255.2081 -27107.3343 314.4996 -49362.5425 -26927.8848 310.7623 -44.5904 -21.3419 310161.2233 23.4164 23.9406 LDB: ============= START OF LOAD BALANCING ============== 24421.6 LDB: ============== END OF LOAD BALANCING =============== 24421.6 LDB: =============== DONE WITH MIGRATION ================ 24421.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24422 LDB: Largest compute 280 load 0.037284 is 12.4% of average load 0.301360 LDB: Average compute 0.011400 is 3.8% of average load 0.301360 LDB: TIME 24422 LOAD: AVG 0.30136 MAX 0.324289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24422 LOAD: AVG 0.30136 MAX 0.324289 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24422 LOAD: AVG 0.30136 MAX 0.319366 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24422 LDB: =============== DONE WITH MIGRATION ================ 24422 Info: useSync: 1 useProxySync: 0 PRESSURE: 43887000 0.298872 336.359 -313.162 336.359 522.947 144.087 -313.162 144.087 220.297 GPRESSURE: 43887000 113.274 157.263 -494.523 179.113 505.85 140.348 -266.857 -37.2693 232.5 PRESSAVG: 43887000 80.6188 -20.7819 -8.0547 -20.7819 -17.0001 38.9909 -8.0547 38.9909 8.70526 GPRESSAVG: 43887000 78.6969 -21.9544 -7.92939 -22.5521 -16.0628 38.7274 -9.82796 40.3876 9.85607 TIMING: 43887000 CPU: 24420.6, 0.00898542/step Wall: 24420.6, 0.00898542/step, 15.2577 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43887000 1864.7578 10323.1555 6917.3116 76.5206 -67735.9636 -682.9987 0.0000 0.0000 21922.9911 -27314.2256 309.8049 -49237.2167 -27151.8388 310.3285 247.8476 283.8748 309698.2280 24.1080 24.1634 PRESSURE: 43887500 -458.419 117.615 152.191 117.615 162.08 -139.402 152.191 -139.402 -102.025 GPRESSURE: 43887500 -347.657 119.892 34.1462 -64.9412 146.186 -224.544 230.845 -336.284 -132.078 PRESSAVG: 43887500 14.8469 -36.3022 10.3413 -36.3022 20.5275 29.3558 10.3413 29.3558 34.8136 GPRESSAVG: 43887500 12.5775 -37.3952 11.0878 -33.1716 22.2341 29.2305 12.2268 28.4947 35.5385 TIMING: 43887500 CPU: 24425, 0.0089448/step Wall: 24425, 0.0089448/step, 15.1875 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43887500 1856.2579 10403.3084 6885.5023 78.1359 -67439.5739 -861.9395 0.0000 0.0000 22050.9756 -27027.3333 311.6135 -49078.3089 -26854.2701 311.3776 -132.7880 -111.1829 310935.4277 23.3960 23.4501 PRESSURE: 43888000 -199.77 -23.6759 -30.7724 -23.6759 -57.2067 -204.448 -30.7724 -204.448 271.972 GPRESSURE: 43888000 -220.413 91.7747 -58.4682 -122.244 78.0873 -247.253 140.585 -229.702 253.914 PRESSAVG: 43888000 83.6235 -4.09125 23.617 -4.09125 9.10476 19.4004 23.617 19.4004 -6.23221 GPRESSAVG: 43888000 85.3458 -5.16816 23.4878 -4.8 8.76769 21.1926 21.9171 18.7475 -5.22949 TIMING: 43888000 CPU: 24429.5, 0.00896918/step Wall: 24429.5, 0.00896918/step, 15.2277 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43888000 1904.0432 10285.2624 6903.5875 85.8391 -67726.0775 -555.9548 0.0000 0.0000 21943.9921 -27159.3080 310.1016 -49103.3001 -26985.0123 310.6537 4.9986 37.1962 310111.1260 28.8320 29.6280 PRESSURE: 43888500 -226.855 -143.946 -32.5142 -143.946 478.101 22.2265 -32.5142 22.2265 -45.7936 GPRESSURE: 43888500 -316.682 -150.761 -23.8177 -182.955 367.397 -48.2343 -103.91 -27.7651 140.33 PRESSAVG: 43888500 48.285 -48.8507 47.2022 -48.8507 -25.2851 5.05514 47.2022 5.05514 22.0687 GPRESSAVG: 43888500 48.1613 -47.3785 45.8268 -51.5129 -25.0071 4.23471 46.6311 3.76114 21.7061 TIMING: 43888500 CPU: 24434, 0.00888125/step Wall: 24434, 0.00888125/step, 15.0771 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43888500 1851.4671 10422.2849 6928.9263 80.9891 -67579.6129 -505.6489 0.0000 0.0000 21877.2703 -26924.3241 309.1588 -48801.5944 -26762.3805 311.7757 68.4840 63.6818 311578.4257 15.0229 14.9535 LDB: ============= START OF LOAD BALANCING ============== 24435.9 LDB: ============== END OF LOAD BALANCING =============== 24435.9 LDB: =============== DONE WITH MIGRATION ================ 24435.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24436.2 LDB: Largest compute 2511 load 0.037322 is 12.4% of average load 0.300271 LDB: Average compute 0.011336 is 3.8% of average load 0.300271 LDB: TIME 24436.3 LOAD: AVG 0.300271 MAX 0.327116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.21 MB LDB: TIME 24436.3 LOAD: AVG 0.300271 MAX 0.327116 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: TIME 24436.3 LOAD: AVG 0.300271 MAX 0.31539 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.21 MB LDB: ============== END OF LOAD BALANCING =============== 24436.3 LDB: =============== DONE WITH MIGRATION ================ 24436.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43889000 446.97 -110.254 66.1759 -110.254 494.445 201.934 66.1759 201.934 745.402 GPRESSURE: 43889000 583.004 -293.691 -41.2733 -19.2314 403.931 97.4721 30.6766 141.308 782.221 PRESSAVG: 43889000 -30.3281 -26.3157 27.4948 -26.3157 41.6571 9.04073 27.4948 9.04073 10.9993 GPRESSAVG: 43889000 -28.6205 -27.5103 26.5358 -25.0745 42.1559 11.3106 26.2779 9.66221 10.0959 TIMING: 43889000 CPU: 24438.4, 0.00895193/step Wall: 24438.4, 0.00895193/step, 15.1959 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43889000 1832.5258 10375.8588 6882.9629 81.3410 -67731.9704 -652.4053 0.0000 0.0000 22273.0655 -26938.6217 314.7519 -49211.6872 -26764.5120 311.9756 562.2723 589.7185 312408.0530 7.4427 7.8771 PRESSURE: 43889500 -541.316 -132.482 -82.2222 -132.482 214.63 225.502 -82.2222 225.502 -201.496 GPRESSURE: 43889500 -577.739 -42.6596 -82.9525 -220.515 369.929 266.803 -35.9437 50.2861 -198.47 PRESSAVG: 43889500 4.83899 -31.2882 45.1321 -31.2882 2.84455 14.285 45.1321 14.285 -12.5167 GPRESSAVG: 43889500 4.8891 -31.3798 44.2954 -31.2604 2.97341 12.8832 44.4826 11.9661 -12.0033 TIMING: 43889500 CPU: 24442.9, 0.0089164/step Wall: 24442.9, 0.0089164/step, 15.1343 hours remaining, 3726.210938 MB of memory in use. ENERGY: 43889500 1928.1824 10383.8784 6951.0496 72.1560 -67486.9533 -724.5827 0.0000 0.0000 21916.4523 -26959.8174 309.7125 -48876.2697 -26795.7219 310.5367 -176.0608 -135.4266 311626.7660 -1.6111 -1.3803 WRITING COORDINATES TO DCD FILE AT STEP 43890000 WRITING COORDINATES TO RESTART FILE AT STEP 43890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43890000 -521.2 122.399 -317.381 122.399 36.7228 227.766 -317.381 227.766 -147.295 GPRESSURE: 43890000 -388.232 102.476 -119.783 5.37056 -52.6804 181.929 -237.154 214.384 -173.554 PRESSAVG: 43890000 22.7809 32.7364 15.5167 32.7364 -18.5052 2.29131 15.5167 2.29131 13.5464 GPRESSAVG: 43890000 21.3683 33.6983 18.6525 35.3845 -18.109 1.99736 14.3554 2.13096 12.0242 TIMING: 43890000 CPU: 24447.3, 0.0089235/step Wall: 24447.3, 0.0089235/step, 15.1452 hours remaining, 3726.339844 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: 43890000 1902.7150 10372.8040 6854.2418 80.0067 -67635.5744 -688.5755 0.0000 0.0000 21798.9206 -27315.4618 308.0516 -49114.3824 -27143.6339 310.9374 -210.5906 -204.8223 311931.9211 5.9407 5.0945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43890000 LDB: ============= START OF LOAD BALANCING ============== 24450.2 LDB: ============== END OF LOAD BALANCING =============== 24450.2 LDB: =============== DONE WITH MIGRATION ================ 24450.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24450.5 LDB: Largest compute 2987 load 0.037626 is 12.5% of average load 0.301196 LDB: Average compute 0.011366 is 3.8% of average load 0.301196 LDB: TIME 24450.5 LOAD: AVG 0.301196 MAX 0.332034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24450.6 LOAD: AVG 0.301196 MAX 0.332034 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24450.6 LOAD: AVG 0.301196 MAX 0.318842 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24450.6 LDB: =============== DONE WITH MIGRATION ================ 24450.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43890500 -800.172 241.266 32.7901 241.266 -27.5022 -241.704 32.7901 -241.704 631.275 GPRESSURE: 43890500 -520.596 33.2853 123.187 324.36 -139.709 -214.907 -29.4996 -101.584 403.965 PRESSAVG: 43890500 -53.7926 14.387 40.6042 14.387 -10.3521 -19.7942 40.6042 -19.7942 -0.191446 GPRESSAVG: 43890500 -53.9654 13.9593 42.8241 16.3503 -12.0423 -21.0836 40.0279 -19.7501 0.485555 TIMING: 43890500 CPU: 24451.8, 0.00892188/step Wall: 24451.8, 0.00892188/step, 15.1412 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43890500 1870.5462 10341.4695 6912.7838 88.6437 -67721.0854 -781.2919 0.0000 0.0000 21890.9181 -27398.0160 309.3516 -49288.9341 -27226.9722 310.2098 -65.4664 -85.4465 309686.9617 -21.4454 -21.8407 PRESSURE: 43891000 192.415 89.6901 -189.657 89.6901 -183.308 -250.93 -189.657 -250.93 -533.145 GPRESSURE: 43891000 218.836 272.593 -323.697 -13.0854 -227.358 -149.756 -237.35 -350.982 -489.434 PRESSAVG: 43891000 -29.155 19.3541 -22.395 19.3541 79.2453 -8.76187 -22.395 -8.76187 -5.01658 GPRESSAVG: 43891000 -29.5568 18.7623 -21.8812 18.2945 79.2636 -5.80445 -24.2575 -9.48786 -3.88164 TIMING: 43891000 CPU: 24456.3, 0.00897703/step Wall: 24456.3, 0.00897703/step, 15.2335 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43891000 1903.7930 10340.1612 6825.5834 65.6873 -67749.5097 -614.0092 0.0000 0.0000 21956.8302 -27271.4638 310.2831 -49228.2940 -27102.0908 310.0681 -174.6795 -165.9855 311124.8972 15.0246 15.2750 PRESSURE: 43891500 127.706 338.403 -348.335 338.403 311.978 -275.097 -348.335 -275.097 -450.555 GPRESSURE: 43891500 84.6733 471.443 -398.955 273.163 354.494 -283.069 -331.907 -100.413 -408.555 PRESSAVG: 43891500 -33.6038 15.2895 -7.77355 15.2895 3.40497 -47.4965 -7.77355 -47.4965 18.6524 GPRESSAVG: 43891500 -34.0571 16.7239 -6.93955 14.0298 5.58281 -50.1935 -7.91538 -44.1926 18.3417 TIMING: 43891500 CPU: 24460.8, 0.00893441/step Wall: 24460.8, 0.00893441/step, 15.1599 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43891500 1871.2338 10371.8365 6930.4502 75.1746 -67724.4492 -618.0728 0.0000 0.0000 22066.1785 -27027.6485 311.8283 -49093.8269 -26856.3594 311.2436 -3.6239 10.2043 311353.0899 -3.8488 -3.3775 LDB: ============= START OF LOAD BALANCING ============== 24464.5 LDB: ============== END OF LOAD BALANCING =============== 24464.5 LDB: =============== DONE WITH MIGRATION ================ 24464.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24464.9 LDB: Largest compute 90 load 0.038041 is 12.6% of average load 0.301721 LDB: Average compute 0.011354 is 3.8% of average load 0.301721 LDB: TIME 24464.9 LOAD: AVG 0.301721 MAX 0.323607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24464.9 LOAD: AVG 0.301721 MAX 0.323607 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24464.9 LOAD: AVG 0.301721 MAX 0.318422 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24464.9 LDB: =============== DONE WITH MIGRATION ================ 24464.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43892000 50.6141 -423.769 82.646 -423.769 326.037 -138.63 82.646 -138.63 631.632 GPRESSURE: 43892000 160.963 -583.176 -3.02516 -341.752 346.42 5.98447 20.3404 -49.2072 502.803 PRESSAVG: 43892000 -16.8473 -17.7834 37.2489 -17.7834 -22.6822 -2.96031 37.2489 -2.96031 -23.6896 GPRESSAVG: 43892000 -17.0894 -18.0914 35.7515 -17.775 -23.0167 -3.38213 37.6952 -3.61609 -24.2427 TIMING: 43892000 CPU: 24465.3, 0.00902565/step Wall: 24465.3, 0.00902565/step, 15.3135 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43892000 1886.2826 10320.8297 6893.0168 89.0385 -67918.5411 -505.5470 0.0000 0.0000 21966.4399 -27268.4806 310.4189 -49234.9205 -27097.5675 311.4139 336.0944 336.7287 311816.4676 -21.0730 -21.4496 PRESSURE: 43892500 -31.6741 -355.543 -125.871 -355.543 -66.6817 58.5307 -125.871 58.5307 567.167 GPRESSURE: 43892500 -36.8876 -129.672 -54.7509 -271.735 10.3891 124.518 87.9233 -3.65852 520.368 PRESSAVG: 43892500 -7.52559 -58.1317 24.3905 -58.1317 -1.69129 -97.8632 24.3905 -97.8632 17.9648 GPRESSAVG: 43892500 -8.57908 -58.9125 26.2054 -57.6498 -2.55403 -97.7039 25.1139 -97.6322 18.0234 TIMING: 43892500 CPU: 24469.8, 0.00894553/step Wall: 24469.8, 0.00894553/step, 15.1763 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43892500 1926.9175 10281.1241 6872.8855 80.1332 -67774.8129 -532.4432 0.0000 0.0000 22049.6060 -27096.5898 311.5941 -49146.1958 -26925.5326 310.6437 156.2705 164.6231 311424.5330 2.9160 2.2968 PRESSURE: 43893000 -571.906 46.0363 -147.599 46.0363 -394.886 141.146 -147.599 141.146 204.003 GPRESSURE: 43893000 -538.232 -93.7383 -118.149 142.252 -365.984 52.2971 -148.07 252.886 167.059 PRESSAVG: 43893000 -59.9773 -22.1074 -46.3244 -22.1074 51.8289 -17.7698 -46.3244 -17.7698 -4.81931 GPRESSAVG: 43893000 -61.0075 -19.7638 -46.2796 -22.7736 52.0318 -17.5577 -44.6018 -16.2359 -3.56291 TIMING: 43893000 CPU: 24474.2, 0.00897739/step Wall: 24474.2, 0.00897739/step, 15.2291 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43893000 1858.3040 10260.0908 6928.3223 68.9033 -67486.0388 -714.4789 0.0000 0.0000 21991.8888 -27093.0085 310.7785 -49084.8973 -26920.7632 311.0268 -254.2629 -245.7193 312357.8326 -4.3226 -4.1795 LDB: ============= START OF LOAD BALANCING ============== 24478.9 LDB: ============== END OF LOAD BALANCING =============== 24478.9 LDB: =============== DONE WITH MIGRATION ================ 24478.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24479.3 LDB: Largest compute 2616 load 0.038740 is 12.8% of average load 0.301698 LDB: Average compute 0.011343 is 3.8% of average load 0.301698 LDB: TIME 24479.3 LOAD: AVG 0.301698 MAX 0.327437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24479.3 LOAD: AVG 0.301698 MAX 0.327437 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24479.3 LOAD: AVG 0.301698 MAX 0.319689 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24479.3 LDB: =============== DONE WITH MIGRATION ================ 24479.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43893500 -48.0785 -12.609 64.2412 -12.609 85.0564 30.9603 64.2412 30.9603 -490.333 GPRESSURE: 43893500 -205.562 -61.1105 59.8833 137.193 210.668 86.3521 -116.957 -30.9348 -442.009 PRESSAVG: 43893500 -53.1699 32.7512 18.0312 32.7512 58.2193 -6.56754 18.0312 -6.56754 -12.5127 GPRESSAVG: 43893500 -52.1722 30.969 15.4601 32.5415 57.9791 -7.233 18.9766 -4.93225 -12.7127 TIMING: 43893500 CPU: 24478.8, 0.0090817/step Wall: 24478.8, 0.00908171/step, 15.4048 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43893500 1840.4823 10264.7386 6879.5216 75.1260 -67704.6680 -730.9357 0.0000 0.0000 22147.9809 -27227.7544 312.9843 -49375.7352 -27059.0298 310.4544 -151.1185 -145.6345 311723.8297 -2.4878 -2.3019 PRESSURE: 43894000 210.9 370.332 90.6569 370.332 112.65 31.2877 90.6569 31.2877 407.841 GPRESSURE: 43894000 358.388 456.039 -20.0158 130.206 101.297 -201.69 3.60822 -10.6163 346.592 PRESSAVG: 43894000 8.82052 92.2584 27.1637 92.2584 27.8234 74.8891 27.1637 74.8891 -6.89495 GPRESSAVG: 43894000 9.40707 92.5709 30.5201 91.883 27.0606 74.8014 26.3874 76.6228 -7.53713 TIMING: 43894000 CPU: 24483.2, 0.00892318/step Wall: 24483.2, 0.00892318/step, 15.1347 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43894000 1833.5510 10253.6107 6879.1281 80.8135 -67917.6090 -579.6761 0.0000 0.0000 22149.9790 -27300.2028 313.0125 -49450.1818 -27120.8760 310.7022 243.7971 268.7589 311973.9280 9.9163 9.6435 PRESSURE: 43894500 -376.672 101.755 -288.151 101.755 401.861 50.7518 -288.151 50.7518 828.215 GPRESSURE: 43894500 -290.142 171.195 -193.387 118.788 526.675 128.347 -276.265 127.384 675.689 PRESSAVG: 43894500 -1.75198 6.65042 56.7419 6.65042 0.777144 -6.54813 56.7419 -6.54813 -16.8643 GPRESSAVG: 43894500 -1.85147 7.25814 54.9868 6.80577 3.87575 -5.98093 57.415 -8.67968 -17.6038 TIMING: 43894500 CPU: 24487.7, 0.0090025/step Wall: 24487.7, 0.0090025/step, 15.268 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43894500 1853.7973 10228.7148 6916.5129 94.6016 -67596.1255 -722.8502 0.0000 0.0000 21849.6332 -27375.7159 308.7682 -49225.3491 -27206.3147 309.9406 284.4683 304.0741 312967.3190 -5.9464 -5.1932 LDB: ============= START OF LOAD BALANCING ============== 24493.3 LDB: ============== END OF LOAD BALANCING =============== 24493.3 LDB: =============== DONE WITH MIGRATION ================ 24493.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24493.6 LDB: Largest compute 90 load 0.039664 is 13.2% of average load 0.300653 LDB: Average compute 0.011321 is 3.8% of average load 0.300653 LDB: TIME 24493.6 LOAD: AVG 0.300653 MAX 0.32301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24493.6 LOAD: AVG 0.300653 MAX 0.32301 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24493.6 LOAD: AVG 0.300653 MAX 0.318292 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24493.6 LDB: =============== DONE WITH MIGRATION ================ 24493.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43895000 WRITING COORDINATES TO RESTART FILE AT STEP 43895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43895000 352.82 104.846 -125.477 104.846 294.006 249.117 -125.477 249.117 -466.348 GPRESSURE: 43895000 297.547 211.972 5.6537 -29.0437 373.436 133.417 -27.8306 27.9908 -418.726 PRESSAVG: 43895000 -31.5755 14.1117 7.27834 14.1117 19.8195 -33.2881 7.27834 -33.2881 -28.6628 GPRESSAVG: 43895000 -32.1152 14.2599 8.53478 14.6526 20.5811 -34.0128 7.26372 -33.56 -29.3824 TIMING: 43895000 CPU: 24492.2, 0.0089904/step Wall: 24492.2, 0.0089904/step, 15.2462 hours remaining, 3726.339844 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: 43895000 1875.2764 10316.5055 6891.8404 84.8334 -67540.3287 -727.4793 0.0000 0.0000 21854.1351 -27245.2173 308.8318 -49099.3523 -27075.7722 309.3980 60.1593 84.0854 311735.7129 -13.4729 -13.6388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43895000 PRESSURE: 43895500 12.8962 34.6086 -188.837 34.6086 232.551 -102.113 -188.837 -102.113 -278.981 GPRESSURE: 43895500 77.9166 130.939 -301.058 -82.8464 280.771 -215.9 -111.717 -58.0355 -354.476 PRESSAVG: 43895500 -18.4475 35.0259 -1.72453 35.0259 0.511386 -35.8555 -1.72453 -35.8555 -21.2062 GPRESSAVG: 43895500 -17.4327 35.0523 -2.63781 35.0003 2.17488 -34.4966 -2.32504 -33.6601 -21.0113 TIMING: 43895500 CPU: 24496.7, 0.00893248/step Wall: 24496.7, 0.00893248/step, 15.1468 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43895500 1904.7919 10324.9632 6907.6892 76.1270 -67794.5500 -550.6189 0.0000 0.0000 21933.4900 -27198.1076 309.9532 -49131.5976 -27026.1799 309.7565 -11.1780 1.4039 311728.9972 -13.0474 -12.0897 PRESSURE: 43896000 -376.999 -138.666 -201.478 -138.666 -252.957 280.293 -201.478 280.293 477.754 GPRESSURE: 43896000 -245.109 -106.166 70.9524 -98.5941 -334.972 185.324 -218.317 99.7362 471.591 PRESSAVG: 43896000 -63.7199 50.7753 12.1586 50.7753 28.0047 -19.3715 12.1586 -19.3715 10.4165 GPRESSAVG: 43896000 -62.5629 51.1601 13.5289 51.7136 28.203 -18.0518 13.9863 -18.6253 10.3291 TIMING: 43896000 CPU: 24501.2, 0.00898415/step Wall: 24501.2, 0.00898415/step, 15.2331 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43896000 1844.6928 10259.7055 6879.4343 80.1825 -67721.7077 -594.0150 0.0000 0.0000 21982.4344 -27269.2732 310.6449 -49251.7075 -27092.6482 309.7775 -50.7342 -36.1633 310812.8349 -8.4329 -8.0102 PRESSURE: 43896500 -319.72 -50.6956 -282.447 -50.6956 3.53621 -234.346 -282.447 -234.346 -836.759 GPRESSURE: 43896500 -304.649 -8.33105 -169.911 29.6941 -29.2696 -255.264 -136.538 -168.698 -706.683 PRESSAVG: 43896500 -16.3628 11.2417 48.7381 11.2417 8.00067 -83.8685 48.7381 -83.8685 -7.01029 GPRESSAVG: 43896500 -16.156 11.3929 48.3881 11.3533 8.59102 -84.1646 47.527 -83.5215 -7.61169 TIMING: 43896500 CPU: 24505.7, 0.00901542/step Wall: 24505.7, 0.00901542/step, 15.2849 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43896500 1876.6745 10398.4337 6905.7180 63.7521 -67859.4008 -561.9382 0.0000 0.0000 21796.4852 -27380.2754 308.0171 -49176.7606 -27218.5938 309.3015 -384.3141 -346.8675 311304.4881 -5.1241 -5.0589 LDB: ============= START OF LOAD BALANCING ============== 24507.7 LDB: ============== END OF LOAD BALANCING =============== 24507.7 LDB: =============== DONE WITH MIGRATION ================ 24507.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24508 LDB: Largest compute 2513 load 0.036594 is 12.2% of average load 0.300292 LDB: Average compute 0.011319 is 3.8% of average load 0.300292 LDB: TIME 24508 LOAD: AVG 0.300292 MAX 0.321652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24508 LOAD: AVG 0.300292 MAX 0.321652 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24508 LOAD: AVG 0.300292 MAX 0.318182 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24508 LDB: =============== DONE WITH MIGRATION ================ 24508 Info: useSync: 1 useProxySync: 0 PRESSURE: 43897000 -712.398 168.331 62.0591 168.331 183.581 113.825 62.0591 113.825 54.6818 GPRESSURE: 43897000 -595.467 98.5143 266.521 190.683 143.612 -19.4733 77.6916 9.17263 97.1334 PRESSAVG: 43897000 28.5299 52.0685 -7.92684 52.0685 -21.4944 -65.0036 -7.92684 -65.0036 16.722 GPRESSAVG: 43897000 28.4706 50.6481 -6.65572 53.0271 -22.1279 -65.9547 -7.01232 -66.3033 15.1719 TIMING: 43897000 CPU: 24510.2, 0.00894298/step Wall: 24510.2, 0.00894298/step, 15.1608 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43897000 1864.3119 10233.3488 6910.7564 78.1291 -67571.3239 -814.1707 0.0000 0.0000 21851.9310 -27447.0175 308.8007 -49298.9485 -27272.5960 308.9375 -158.0450 -118.2404 310172.8346 7.9192 7.1715 PRESSURE: 43897500 -311.194 259.597 236.643 259.597 -621.913 -187.37 236.643 -187.37 69.6898 GPRESSURE: 43897500 -164.634 232.949 308.685 242.814 -487.343 -253.799 -104.763 -269.186 -220.69 PRESSAVG: 43897500 24.3391 26.9171 -41.5816 26.9171 3.71314 -8.7106 -41.5816 -8.7106 29.4983 GPRESSAVG: 43897500 25.3746 26.082 -42.0152 26.5021 2.69389 -8.92534 -40.8197 -8.67521 28.8946 TIMING: 43897500 CPU: 24514.7, 0.00894952/step Wall: 24514.7, 0.00894952/step, 15.1707 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43897500 1853.4005 10339.6553 6921.1743 74.8687 -67773.5004 -645.3770 0.0000 0.0000 21922.7392 -27307.0395 309.8013 -49229.7786 -27130.0532 309.6030 -287.8056 -290.8892 310963.9843 19.1835 18.9877 PRESSURE: 43898000 -36.6233 95.2077 -345.55 95.2077 1150.4 73.6616 -345.55 73.6616 355.272 GPRESSURE: 43898000 15.8073 166.12 -332.561 190.854 1206.92 0.607354 -364.452 60.6486 282.847 PRESSAVG: 43898000 -48.8289 10.6917 28.6323 10.6917 11.6677 -79.2264 28.6323 -79.2264 18.2267 GPRESSAVG: 43898000 -49.4353 11.4708 27.4011 10.908 11.9642 -78.4197 26.8716 -79.9987 18.014 TIMING: 43898000 CPU: 24519.1, 0.00895833/step Wall: 24519.1, 0.00895833/step, 15.1844 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43898000 1797.4627 10344.7902 6950.4234 81.3601 -67614.7479 -651.2860 0.0000 0.0000 21983.0650 -27108.9324 310.6538 -49091.9975 -26934.8104 310.0992 489.6828 501.8568 311923.6940 -6.3115 -6.4857 LDB: ============= START OF LOAD BALANCING ============== 24522 LDB: ============== END OF LOAD BALANCING =============== 24522 LDB: =============== DONE WITH MIGRATION ================ 24522 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24522.3 LDB: Largest compute 2942 load 0.036849 is 12.3% of average load 0.300602 LDB: Average compute 0.011347 is 3.8% of average load 0.300602 LDB: TIME 24522.3 LOAD: AVG 0.300602 MAX 0.31978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24522.3 LOAD: AVG 0.300602 MAX 0.31978 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24522.3 LOAD: AVG 0.300602 MAX 0.31862 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24522.4 LDB: =============== DONE WITH MIGRATION ================ 24522.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43898500 606.42 529.231 -60.3669 529.231 -193.885 60.9757 -60.3669 60.9757 -54.7035 GPRESSURE: 43898500 635.217 556.245 -77.8716 335.109 -157.288 -46.9992 162.695 176.82 -144.812 PRESSAVG: 43898500 -79.6827 8.8811 -50.5577 8.8811 50.5014 -51.9604 -50.5577 -51.9604 -12.8595 GPRESSAVG: 43898500 -79.4784 8.92341 -48.258 8.73 51.4033 -52.5377 -50.312 -51.5632 -12.56 TIMING: 43898500 CPU: 24523.6, 0.00902572/step Wall: 24523.6, 0.00902572/step, 15.2973 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43898500 1943.3999 10316.4599 6854.8251 76.4208 -67665.0593 -813.6967 0.0000 0.0000 21876.7437 -27410.9066 309.1513 -49287.6502 -27239.6458 310.0206 119.2773 111.0388 310954.6062 -14.0136 -13.5450 PRESSURE: 43899000 4.84574 -153.804 -310.185 -153.804 227.056 -412.486 -310.185 -412.486 -495.419 GPRESSURE: 43899000 -71.6208 -80.7062 -301.981 -154.471 180.659 -252.82 -198.597 -363.994 -306.619 PRESSAVG: 43899000 -13.6492 -7.52093 1.14466 -7.52093 -30.2326 20.483 1.14466 20.483 -7.12578 GPRESSAVG: 43899000 -14.2658 -11.9103 0.0321251 -5.8799 -29.6836 20.2575 3.55161 21.6598 -8.23579 TIMING: 43899000 CPU: 24528.1, 0.00900068/step Wall: 24528.1, 0.00900068/step, 15.2536 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43899000 1898.9589 10291.3803 6963.3663 83.5112 -67726.2164 -612.4970 0.0000 0.0000 21726.5008 -27374.9959 307.0282 -49101.4967 -27217.7245 309.0423 -87.8390 -65.8603 311522.7874 -17.0025 -17.3951 PRESSURE: 43899500 222.194 137.904 117.446 137.904 704.872 -596.072 117.446 -596.072 487.256 GPRESSURE: 43899500 280.537 31.499 95.3624 84.2926 709.436 -584.732 32.9853 -640.046 550.764 PRESSAVG: 43899500 5.81898 24.5942 34.9289 24.5942 19.7994 -19.1654 34.9289 -19.1654 37.8285 GPRESSAVG: 43899500 4.8526 25.8409 36.7619 25.2221 19.264 -19.6938 34.228 -18.3578 36.9057 TIMING: 43899500 CPU: 24532.7, 0.00913982/step Wall: 24532.7, 0.00913982/step, 15.4882 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43899500 1859.2045 10313.8593 6911.7955 94.6802 -67805.5498 -386.5793 0.0000 0.0000 21721.0014 -27291.5881 306.9504 -49012.5895 -27122.5023 308.6525 471.4407 513.5789 311017.3226 21.1490 20.3408 LDB: ============= START OF LOAD BALANCING ============== 24536.5 LDB: ============== END OF LOAD BALANCING =============== 24536.5 LDB: =============== DONE WITH MIGRATION ================ 24536.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24536.8 LDB: Largest compute 280 load 0.037043 is 12.3% of average load 0.300780 LDB: Average compute 0.011352 is 3.8% of average load 0.300780 LDB: TIME 24536.8 LOAD: AVG 0.30078 MAX 0.321502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24536.8 LOAD: AVG 0.30078 MAX 0.321502 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24536.8 LOAD: AVG 0.30078 MAX 0.318439 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24536.8 LDB: =============== DONE WITH MIGRATION ================ 24536.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43900000 WRITING COORDINATES TO RESTART FILE AT STEP 43900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43900000 -622.142 75.1086 -259.778 75.1086 -333.694 301.097 -259.778 301.097 -471.084 GPRESSURE: 43900000 -599.704 83.4501 -308.525 24.6983 -405.771 348.46 -97.7255 298.086 -352.014 PRESSAVG: 43900000 48.1719 -6.301 20.6527 -6.301 -33.5517 51.3596 20.6527 51.3596 13.3807 GPRESSAVG: 43900000 48.6727 -4.91816 20.7209 -6.32409 -36.4629 50.026 18.8392 50.6694 14.6921 TIMING: 43900000 CPU: 24537.2, 0.00904692/step Wall: 24537.2, 0.00904692/step, 15.3295 hours remaining, 3726.339844 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: 43900000 1868.1385 10307.5228 6864.4187 91.3792 -67502.2415 -821.2247 0.0000 0.0000 21945.5580 -27246.4490 310.1238 -49192.0070 -27078.6217 310.1438 -475.6400 -452.4963 311865.0983 9.3336 8.9673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43900000 PRESSURE: 43900500 34.1588 107.703 -379.901 107.703 -174.594 -350.288 -379.901 -350.288 122.112 GPRESSURE: 43900500 -35.8879 255.182 -292.745 -11.9037 -118.892 -295.718 -143.007 -387.162 205.394 PRESSAVG: 43900500 10.2338 -54.5787 22.593 -54.5787 -58.7997 15.6158 22.593 15.6158 -17.2905 GPRESSAVG: 43900500 9.92938 -53.3923 23.7914 -54.9431 -56.3948 15.2616 20.0901 16.6021 -16.798 TIMING: 43900500 CPU: 24541.7, 0.00894729/step Wall: 24541.7, 0.00894729/step, 15.1594 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43900500 1921.0608 10432.1609 6822.1413 68.5997 -67682.2664 -654.3182 0.0000 0.0000 21917.1767 -27175.4452 309.7227 -49092.6219 -27006.1466 310.0683 -6.1080 16.8716 311863.9089 -21.9521 -21.0878 PRESSURE: 43901000 -371.628 -48.937 203.019 -48.937 254.681 -129.331 203.019 -129.331 -382.956 GPRESSURE: 43901000 -176.868 8.11168 52.7424 -182.194 278.099 -145.019 242.72 -52.5814 -519.533 PRESSAVG: 43901000 47.2377 17.3667 48.8774 17.3667 6.32188 -18.6202 48.8774 -18.6202 -8.34607 GPRESSAVG: 43901000 48.7462 16.4614 48.4487 16.8108 5.32421 -19.6885 49.6109 -15.7021 -8.69755 TIMING: 43901000 CPU: 24546.2, 0.00894568/step Wall: 24546.2, 0.00894568/step, 15.1555 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43901000 1906.7183 10452.7654 6849.4708 73.3937 -68010.2903 -638.6415 0.0000 0.0000 21887.7650 -27478.8186 309.3071 -49366.5836 -27310.7698 310.0955 -166.6347 -139.4339 310602.5002 15.0712 15.1243 LDB: ============= START OF LOAD BALANCING ============== 24550.8 LDB: ============== END OF LOAD BALANCING =============== 24550.8 LDB: =============== DONE WITH MIGRATION ================ 24550.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24551.2 LDB: Largest compute 116 load 0.038754 is 12.9% of average load 0.301518 LDB: Average compute 0.011362 is 3.8% of average load 0.301518 LDB: TIME 24551.2 LOAD: AVG 0.301518 MAX 0.324267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24551.2 LOAD: AVG 0.301518 MAX 0.324267 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24551.2 LOAD: AVG 0.301518 MAX 0.318629 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24551.2 LDB: =============== DONE WITH MIGRATION ================ 24551.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43901500 -330.778 263.733 -250.781 263.733 58.8535 -45.4073 -250.781 -45.4073 453.283 GPRESSURE: 43901500 -253.177 210.349 -298.409 -25.9027 -17.1972 -83.6922 -201.625 145.739 471.326 PRESSAVG: 43901500 48.6488 16.85 -0.926265 16.85 -7.41471 22.3822 -0.926265 22.3822 0.315627 GPRESSAVG: 43901500 47.7863 17.0128 -0.194674 16.4132 -8.04763 23.7023 -1.71657 23.3361 0.882114 TIMING: 43901500 CPU: 24550.7, 0.00897555/step Wall: 24550.7, 0.00897555/step, 15.2048 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43901500 1842.7938 10278.4875 6895.3551 85.0042 -67890.6988 -586.5081 0.0000 0.0000 22024.0679 -27351.4985 311.2332 -49375.5663 -27180.4397 309.7409 60.4528 66.9837 310293.3394 13.8499 13.5403 PRESSURE: 43902000 -45.2534 -98.3015 206.219 -98.3015 339.339 31.2024 206.219 31.2024 -274.858 GPRESSURE: 43902000 -23.2626 -1.70502 199.718 -226.694 366.738 135.579 318.022 42.3579 -249.331 PRESSAVG: 43902000 64.1649 33.5657 14.4215 33.5657 -30.6355 53.3371 14.4215 53.3371 -0.631837 GPRESSAVG: 43902000 64.0859 34.5789 15.3395 32.7755 -31.6488 54.1044 15.0084 50.6998 -2.15642 TIMING: 43902000 CPU: 24555.1, 0.00893422/step Wall: 24555.1, 0.00893422/step, 15.1336 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43902000 1929.4877 10296.8891 6840.9059 91.0237 -67493.0210 -775.4897 0.0000 0.0000 22065.8092 -27044.3951 311.8231 -49110.2043 -26879.4190 310.6436 6.4093 31.3815 312280.5737 10.9659 10.0936 PRESSURE: 43902500 353.027 38.7264 -127.986 38.7264 477.643 -94.534 -127.986 -94.534 -72.1306 GPRESSURE: 43902500 420.701 163.52 -67.572 -35.6479 381.252 -176.078 -283.855 -47.3849 24.0486 PRESSAVG: 43902500 8.4229 -1.48681 -17.7404 -1.48681 11.0252 26.9531 -17.7404 26.9531 14.3775 GPRESSAVG: 43902500 6.23995 -0.744602 -16.2957 -2.16703 12.0579 26.3124 -19.1602 27.7761 15.2794 TIMING: 43902500 CPU: 24559.6, 0.00891826/step Wall: 24559.6, 0.00891826/step, 15.1053 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43902500 1815.5318 10249.2496 6906.2903 75.0423 -67895.8618 -507.8242 0.0000 0.0000 22084.5626 -27273.0094 312.0881 -49357.5720 -27100.3495 309.6712 252.8464 275.3337 311339.5899 11.2752 11.1924 LDB: ============= START OF LOAD BALANCING ============== 24565.1 LDB: ============== END OF LOAD BALANCING =============== 24565.1 LDB: =============== DONE WITH MIGRATION ================ 24565.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24565.5 LDB: Largest compute 280 load 0.036541 is 12.1% of average load 0.301102 LDB: Average compute 0.011341 is 3.8% of average load 0.301102 LDB: TIME 24565.5 LOAD: AVG 0.301102 MAX 0.325051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24565.5 LOAD: AVG 0.301102 MAX 0.325051 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24565.5 LOAD: AVG 0.301102 MAX 0.318924 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24565.5 LDB: =============== DONE WITH MIGRATION ================ 24565.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43903000 405.599 -38.5537 -130.18 -38.5537 2.60991 -36.9057 -130.18 -36.9057 578.389 GPRESSURE: 43903000 436.527 -212.382 16.0799 -197.836 75.7159 6.63544 -147.628 140.818 525.429 PRESSAVG: 43903000 13.9826 48.5457 20.2773 48.5457 33.1541 62.5754 20.2773 62.5754 7.54867 GPRESSAVG: 43903000 15.271 47.5434 18.9701 50.0623 32.2326 62.3547 20.8184 64.9833 4.92195 TIMING: 43903000 CPU: 24564.1, 0.00897063/step Wall: 24564.1, 0.00897063/step, 15.1928 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43903000 1890.9295 10268.5138 6890.5232 103.4169 -67819.3239 -308.2771 0.0000 0.0000 21768.4922 -27205.7253 307.6216 -48974.2175 -27037.6102 309.3008 328.8662 345.8906 312505.1468 18.2285 17.4752 PRESSURE: 43903500 13.4451 153.295 -35.5208 153.295 134.745 419.463 -35.5208 419.463 180.936 GPRESSURE: 43903500 86.9582 277.003 -98.6273 194.771 42.3512 384.684 2.21722 284.03 258.338 PRESSAVG: 43903500 -9.23535 51.4091 55.0828 51.4091 24.2594 112.676 55.0828 112.676 -23.5381 GPRESSAVG: 43903500 -7.37889 50.8106 55.8788 50.7812 23.0873 114.806 51.8648 110.181 -24.3624 TIMING: 43903500 CPU: 24568.6, 0.00897194/step Wall: 24568.6, 0.00897194/step, 15.1937 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43903500 1890.1413 10272.9259 6855.6997 78.5482 -67637.3414 -630.7366 0.0000 0.0000 21840.2345 -27330.5285 308.6354 -49170.7630 -27173.6477 309.0664 109.7084 129.2157 311397.1698 -2.8380 -2.8847 PRESSURE: 43904000 421.407 381.286 -133.851 381.286 176.483 -70.4144 -133.851 -70.4144 45.9214 GPRESSURE: 43904000 295.38 421.414 -53.7965 221.4 325.655 -11.6182 -126.755 -108.191 59.4456 PRESSAVG: 43904000 -25.5438 24.8513 20.8167 24.8513 51.7861 28.6675 20.8167 28.6675 -14.375 GPRESSAVG: 43904000 -25.2428 27.0393 20.1578 24.3917 53.6336 27.2559 21.906 28.9682 -15.4373 TIMING: 43904000 CPU: 24573, 0.00888845/step Wall: 24573, 0.00888845/step, 15.0511 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43904000 1870.1087 10373.7310 6910.8264 68.1596 -67789.9163 -503.3037 0.0000 0.0000 21731.9042 -27338.4902 307.1045 -49070.3944 -27172.6561 309.6368 214.6040 226.8269 311440.1445 3.9557 4.3179 PRESSURE: 43904500 338.835 422.976 -83.2704 422.976 207.411 220.762 -83.2704 220.762 663.493 GPRESSURE: 43904500 351.753 705.727 1.34536 306.092 259.446 111.478 27.6815 171.655 657.201 PRESSAVG: 43904500 -14.549 41.4569 22.7523 41.4569 36.1801 34.0792 22.7523 34.0792 -10.9796 GPRESSAVG: 43904500 -15.5571 40.2705 23.6187 40.039 36.2881 32.4644 21.0035 36.1246 -10.2369 TIMING: 43904500 CPU: 24577.5, 0.00895119/step Wall: 24577.5, 0.00895119/step, 15.1561 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43904500 1858.0416 10316.9524 6884.8426 75.5864 -67712.0899 -555.5452 0.0000 0.0000 21800.6832 -27331.5289 308.0765 -49132.2121 -27158.3008 309.3950 403.2464 422.7999 310219.5507 3.5505 3.4980 LDB: ============= START OF LOAD BALANCING ============== 24579.4 LDB: ============== END OF LOAD BALANCING =============== 24579.4 LDB: =============== DONE WITH MIGRATION ================ 24579.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24579.8 LDB: Largest compute 143 load 0.037313 is 12.4% of average load 0.301050 LDB: Average compute 0.011382 is 3.8% of average load 0.301050 LDB: TIME 24579.8 LOAD: AVG 0.30105 MAX 0.328478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24579.8 LOAD: AVG 0.30105 MAX 0.328478 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24579.8 LOAD: AVG 0.30105 MAX 0.31824 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24579.8 LDB: =============== DONE WITH MIGRATION ================ 24579.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43905000 WRITING COORDINATES TO RESTART FILE AT STEP 43905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43905000 -219.589 322.709 37.5012 322.709 -140.323 34.1088 37.5012 34.1088 467.454 GPRESSURE: 43905000 -191.774 229.663 -65.6736 267.391 -243.599 -33.4616 251.222 50.0355 561.086 PRESSAVG: 43905000 26.2334 38.8974 -4.07856 38.8974 -4.85994 82.326 -4.07856 82.326 5.41388 GPRESSAVG: 43905000 27.5166 40.3282 -3.02374 41.7853 -6.2312 81.6469 -2.28982 82.8586 5.20829 TIMING: 43905000 CPU: 24582, 0.00895206/step Wall: 24582, 0.00895206/step, 15.1563 hours remaining, 3726.339844 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: 43905000 1864.7358 10436.6072 6900.5930 93.7987 -67964.2328 -315.7269 0.0000 0.0000 22110.3116 -26873.9133 312.4520 -48984.2250 -26703.6228 311.4145 35.8471 41.9042 312207.0707 8.9291 8.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43905000 PRESSURE: 43905500 -60.7499 166.736 -206.197 166.736 -441.125 192.604 -206.197 192.604 215.06 GPRESSURE: 43905500 80.2067 168.992 -241.441 152 -189.041 97.1714 -166.819 183.306 -182.192 PRESSAVG: 43905500 43.0687 31.333 10.0335 31.333 -31.3646 47.4019 10.0335 47.4019 3.12417 GPRESSAVG: 43905500 41.4291 31.3677 6.96522 30.4441 -30.3812 49.9585 8.88098 45.3793 1.67017 TIMING: 43905500 CPU: 24586.5, 0.00897632/step Wall: 24586.5, 0.00897631/step, 15.1962 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43905500 1847.7977 10332.1446 6889.4437 79.1289 -67510.6713 -740.9600 0.0000 0.0000 21980.6033 -27122.5131 310.6190 -49103.1164 -26948.1951 311.7270 -95.6051 -97.0087 310626.8785 4.9428 4.2394 PRESSURE: 43906000 191.783 -54.8947 286.16 -54.8947 -456.188 123.778 286.16 123.778 405.86 GPRESSURE: 43906000 335.875 -39.942 302.775 67.0227 -466.13 48.4209 91.1831 173.539 363.623 PRESSAVG: 43906000 -22.7618 -21.0424 4.16435 -21.0424 8.50926 24.2586 4.16435 24.2586 13.9937 GPRESSAVG: 43906000 -21.2158 -20.391 4.52012 -17.8533 8.79854 24.0038 4.55827 22.1828 13.1312 TIMING: 43906000 CPU: 24590.9, 0.00892877/step Wall: 24590.9, 0.00892877/step, 15.1144 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43906000 1859.3714 10296.4958 6880.0957 78.4939 -67652.2983 -501.3141 0.0000 0.0000 22207.4975 -26831.6580 313.8254 -49039.1555 -26658.0161 311.3656 47.1518 77.7892 312084.7813 -0.0863 0.2380 LDB: ============= START OF LOAD BALANCING ============== 24593.8 LDB: ============== END OF LOAD BALANCING =============== 24593.8 LDB: =============== DONE WITH MIGRATION ================ 24593.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24594.1 LDB: Largest compute 104 load 0.037477 is 12.5% of average load 0.298849 LDB: Average compute 0.011244 is 3.8% of average load 0.298849 LDB: TIME 24594.1 LOAD: AVG 0.298849 MAX 0.31855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24594.1 LOAD: AVG 0.298849 MAX 0.31855 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24594.1 LOAD: AVG 0.298849 MAX 0.316443 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24594.1 LDB: =============== DONE WITH MIGRATION ================ 24594.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43906500 922.743 34.2788 -151.334 34.2788 248.349 -334.549 -151.334 -334.549 777.307 GPRESSURE: 43906500 901.164 83.4407 -217.651 58.7035 293.799 -264.353 -154.922 -127.326 678.012 PRESSAVG: 43906500 36.1514 12.1714 29.4799 12.1714 39.3597 7.93382 29.4799 7.93382 2.06119 GPRESSAVG: 43906500 36.2995 9.65886 32.3568 12.0339 38.6156 8.45584 29.4045 7.17296 1.76829 TIMING: 43906500 CPU: 24595.4, 0.00893717/step Wall: 24595.4, 0.00893717/step, 15.1274 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43906500 1881.8628 10335.4390 6863.6718 80.8606 -67608.0838 -533.4323 0.0000 0.0000 22087.8669 -26891.8150 312.1348 -48979.6819 -26718.4053 311.7730 649.4664 624.3251 311690.0814 25.8574 25.5611 PRESSURE: 43907000 286.67 -287.883 180.59 -287.883 468.476 77.1489 180.59 77.1489 -47.1639 GPRESSURE: 43907000 398.7 -223.147 240.079 -261.679 317.992 87.8684 229.57 -77.953 11.9639 PRESSAVG: 43907000 -14.9565 12.5515 39.3979 12.5515 26.183 11.262 39.3979 11.262 -13.6063 GPRESSAVG: 43907000 -15.9108 11.9662 40.9032 11.0076 27.9218 9.62163 39.9573 10.6477 -12.3295 TIMING: 43907000 CPU: 24599.8, 0.00892587/step Wall: 24599.8, 0.00892587/step, 15.107 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43907000 1880.0539 10303.4082 6886.4238 80.1553 -67565.1553 -621.4514 0.0000 0.0000 21858.3096 -27178.2559 308.8908 -49036.5655 -27016.8327 311.2436 235.9941 242.8852 310631.1833 -0.7933 -0.1062 PRESSURE: 43907500 -693.01 137.229 309.717 137.229 -507.028 -195.061 309.717 -195.061 -374.424 GPRESSURE: 43907500 -677.301 36.1952 356.479 149.851 -324.105 -136.548 293.215 -261.579 -557.355 PRESSAVG: 43907500 -46.9449 10.4176 72.1641 10.4176 70.4131 -11.3819 72.1641 -11.3819 19.4643 GPRESSAVG: 43907500 -45.637 11.1241 73.8646 10.2788 72.5321 -9.84305 70.6485 -12.1551 18.7263 TIMING: 43907500 CPU: 24604.3, 0.00891586/step Wall: 24604.3, 0.00891586/step, 15.0889 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43907500 1869.3278 10409.4242 6888.4931 73.4048 -67548.1305 -658.1957 0.0000 0.0000 21750.1247 -27215.5516 307.3620 -48965.6763 -27051.2115 309.7659 -524.8206 -519.5871 311400.8932 14.3108 15.2071 LDB: ============= START OF LOAD BALANCING ============== 24608 LDB: ============== END OF LOAD BALANCING =============== 24608 LDB: =============== DONE WITH MIGRATION ================ 24608 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24608.4 LDB: Largest compute 104 load 0.036931 is 12.3% of average load 0.300899 LDB: Average compute 0.011384 is 3.8% of average load 0.300899 LDB: TIME 24608.4 LOAD: AVG 0.300899 MAX 0.326237 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24608.4 LOAD: AVG 0.300899 MAX 0.326237 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24608.4 LOAD: AVG 0.300899 MAX 0.31867 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24608.4 LDB: =============== DONE WITH MIGRATION ================ 24608.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43908000 100.231 -385.496 271.907 -385.496 -444.588 -323.488 271.907 -323.488 -88.3011 GPRESSURE: 43908000 188.941 -354.351 188.017 -403.792 -489.497 -191.64 266.69 -254.579 -75.0639 PRESSAVG: 43908000 -34.6699 34.5987 -11.5307 34.5987 43.1049 -48.5754 -11.5307 -48.5754 26.2382 GPRESSAVG: 43908000 -36.1627 35.1501 -11.0262 34.8098 41.4503 -49.8694 -10.4482 -48.1464 27.2707 TIMING: 43908000 CPU: 24608.8, 0.00895495/step Wall: 24608.8, 0.00895495/step, 15.1538 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43908000 1874.8509 10240.9956 6871.6951 91.0855 -68107.2855 -328.7894 0.0000 0.0000 21928.7063 -27428.7416 309.8856 -49357.4479 -27246.7134 309.6452 -144.2196 -125.2068 310272.6507 11.5577 10.8528 PRESSURE: 43908500 -673.595 281.524 -156.59 281.524 -490.493 137.156 -156.59 137.156 -484.462 GPRESSURE: 43908500 -482.471 424.806 -120.276 226.73 -630.496 -49.5846 -273.679 -6.31592 -453.343 PRESSAVG: 43908500 -42.7545 38.7243 -7.46232 38.7243 68.4128 -11.3862 -7.46232 -11.3862 32.8104 GPRESSAVG: 43908500 -44.2262 39.5512 -7.85012 38.0478 68.5616 -12.2423 -8.02909 -13.2897 32.7886 TIMING: 43908500 CPU: 24613.2, 0.00888075/step Wall: 24613.2, 0.00888075/step, 15.027 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43908500 1946.6732 10469.3261 6879.2247 83.0620 -67870.8973 -674.8674 0.0000 0.0000 21819.1034 -27348.3752 308.3368 -49167.4786 -27174.2109 310.1249 -549.5170 -522.1031 310543.0177 19.4896 19.0413 PRESSURE: 43909000 -618.619 17.5983 -283.639 17.5983 -102.413 -393.871 -283.639 -393.871 4.07377 GPRESSURE: 43909000 -490.125 -22.3552 -148.847 12.5929 -102.974 -399.501 -57.1121 -325.646 -89.8599 PRESSAVG: 43909000 71.9867 47.7198 -53.1949 47.7198 -33.4807 -19.5985 -53.1949 -19.5985 -12.4568 GPRESSAVG: 43909000 72.4333 46.4377 -52.5797 45.935 -34.316 -19.5467 -51.9711 -20.6271 -11.5797 TIMING: 43909000 CPU: 24617.7, 0.00890886/step Wall: 24617.7, 0.00890886/step, 15.0733 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43909000 1848.6705 10387.0829 6841.8564 76.3889 -67923.5149 -501.5581 0.0000 0.0000 21795.5328 -27475.5416 308.0037 -49271.0744 -27295.2022 309.6117 -238.9860 -227.6531 311573.9159 8.6831 8.8458 LDB: ============= START OF LOAD BALANCING ============== 24622.3 LDB: ============== END OF LOAD BALANCING =============== 24622.3 LDB: =============== DONE WITH MIGRATION ================ 24622.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24622.6 LDB: Largest compute 2616 load 0.037198 is 12.3% of average load 0.301306 LDB: Average compute 0.011384 is 3.8% of average load 0.301306 LDB: TIME 24622.6 LOAD: AVG 0.301306 MAX 0.325202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24622.6 LOAD: AVG 0.301306 MAX 0.325202 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24622.6 LOAD: AVG 0.301306 MAX 0.318759 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24622.6 LDB: =============== DONE WITH MIGRATION ================ 24622.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43909500 56.5784 93.6862 169.834 93.6862 458.591 -4.12854 169.834 -4.12854 342.636 GPRESSURE: 43909500 82.4964 78.3934 280.398 51.1328 574.343 -96.0103 -60.8728 84.6305 232.065 PRESSAVG: 43909500 -17.977 27.3567 -1.08952 27.3567 -13.2572 -18.961 -1.08952 -18.961 18.9506 GPRESSAVG: 43909500 -21.3368 27.8322 -0.625219 26.9855 -12.4686 -19.8969 -0.86382 -18.5611 18.9504 TIMING: 43909500 CPU: 24622.1, 0.00892224/step Wall: 24622.1, 0.00892224/step, 15.0947 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43909500 1902.2782 10372.9597 6804.4109 80.6043 -67895.8641 -608.2923 0.0000 0.0000 22074.3554 -27269.5479 311.9439 -49343.9033 -27094.5464 310.3342 285.9351 296.3012 311020.5472 -4.0945 -4.9517 WRITING COORDINATES TO DCD FILE AT STEP 43910000 WRITING COORDINATES TO RESTART FILE AT STEP 43910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43910000 -125.697 -77.548 -106.202 -77.548 -233.999 -83.8433 -106.202 -83.8433 274.869 GPRESSURE: 43910000 -209.095 -211.176 -251.804 84.8727 -64.974 -113.496 -265.02 -129.027 185.203 PRESSAVG: 43910000 -56.9409 -0.381577 23.9928 -0.381577 27.2255 22.9066 23.9928 22.9066 -10.1858 GPRESSAVG: 43910000 -56.1212 0.0482008 21.8535 -0.702233 27.0317 23.8102 25.0123 22.101 -11.2403 TIMING: 43910000 CPU: 24626.6, 0.00898297/step Wall: 24626.6, 0.00898297/step, 15.1962 hours remaining, 3726.339844 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: 43910000 1865.6218 10340.9992 6866.9208 82.0941 -67744.2173 -608.9369 0.0000 0.0000 21946.4616 -27251.0567 310.1365 -49197.5183 -27081.8200 310.3872 -28.2758 -29.6220 310824.9513 -13.3004 -13.4433 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43910000 PRESSURE: 43910500 -263.268 373.712 -392.469 373.712 -370.429 271.348 -392.469 271.348 -155.517 GPRESSURE: 43910500 -58.1849 289.731 -530.366 416.802 -318.312 330.542 -382.071 67.4094 -318.973 PRESSAVG: 43910500 -13.5802 55.4763 -12.8711 55.4763 11.0021 -5.85549 -12.8711 -5.85549 -12.4112 GPRESSAVG: 43910500 -13.3765 55.9596 -13.0198 54.8708 11.1901 -5.56012 -14.4161 -6.95951 -12.0822 TIMING: 43910500 CPU: 24631.2, 0.00905122/step Wall: 24631.2, 0.00905122/step, 15.3104 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43910500 1918.7799 10280.4829 6773.5383 78.2447 -67740.3875 -634.7523 0.0000 0.0000 21895.0076 -27429.0862 309.4094 -49324.0939 -27251.6804 309.2257 -263.0714 -231.8233 310774.0154 -4.9965 -4.7562 LDB: ============= START OF LOAD BALANCING ============== 24636.7 LDB: ============== END OF LOAD BALANCING =============== 24636.7 LDB: =============== DONE WITH MIGRATION ================ 24636.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24637 LDB: Largest compute 2500 load 0.036141 is 12.1% of average load 0.299533 LDB: Average compute 0.011328 is 3.8% of average load 0.299533 LDB: TIME 24637 LOAD: AVG 0.299533 MAX 0.326318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24637 LOAD: AVG 0.299533 MAX 0.326318 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24637 LOAD: AVG 0.299533 MAX 0.317228 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24637 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24637.1 PRESSURE: 43911000 415.364 -222.263 -151.577 -222.263 269.786 -282.484 -151.577 -282.484 -626.658 GPRESSURE: 43911000 418.973 -248.712 -118.944 -131.295 382.757 -194.244 -223.565 -276.372 -618.246 PRESSAVG: 43911000 15.6421 -13.5167 -7.00719 -13.5167 -76.1758 10.4763 -7.00719 10.4763 -12.9718 GPRESSAVG: 43911000 14.0413 -10.8965 -9.3605 -12.7714 -75.9254 9.11075 -6.4822 11.8016 -13.4477 TIMING: 43911000 CPU: 24635.6, 0.00897142/step Wall: 24635.6, 0.00897142/step, 15.1742 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43911000 1820.9457 10376.9968 6856.7416 86.5809 -67473.1300 -870.0030 0.0000 0.0000 21891.5642 -27310.3039 309.3607 -49201.8681 -27131.2106 309.0182 19.4972 61.1613 311401.3368 -24.5018 -25.1106 PRESSURE: 43911500 -56.0674 -43.5095 -213.427 -43.5095 8.86623 9.16087 -213.427 9.16087 931.221 GPRESSURE: 43911500 43.7164 -9.96274 -203.828 -36.1649 -6.96668 53.9069 -85.4129 303.619 942.211 PRESSAVG: 43911500 20.4737 26.5411 22.0102 26.5411 23.0533 -21.658 22.0102 -21.658 -20.6131 GPRESSAVG: 43911500 20.5045 27.2933 25.7627 26.116 25.0227 -21.0559 20.0603 -20.3648 -20.6437 TIMING: 43911500 CPU: 24640.1, 0.00896019/step Wall: 24640.1, 0.00896019/step, 15.1539 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43911500 1857.3685 10427.5270 6816.4336 85.7106 -67666.4638 -654.1968 0.0000 0.0000 21845.7425 -27287.8784 308.7132 -49133.6209 -27117.0641 310.0951 294.6732 326.3201 311669.4166 7.6380 8.2945 PRESSURE: 43912000 267.45 -39.4507 -420.357 -39.4507 -184.194 256.772 -420.357 256.772 133.167 GPRESSURE: 43912000 165.91 -131.642 -457.259 -320.133 -90.5409 36.9896 -531.968 285.858 302.916 PRESSAVG: 43912000 43.7862 39.9634 84.3813 39.9634 -10.1157 -9.86771 84.3813 -9.86771 10.3761 GPRESSAVG: 43912000 44.9389 37.9969 84.7315 40.473 -9.73385 -9.97062 82.3125 -10.391 10.5164 TIMING: 43912000 CPU: 24644.6, 0.00893031/step Wall: 24644.6, 0.00893031/step, 15.1021 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43912000 1877.9613 10416.8538 6815.9836 83.1569 -67323.5926 -785.7046 0.0000 0.0000 21925.0106 -26990.3310 309.8334 -48915.3417 -26818.7186 310.3860 72.1412 126.0951 311634.6406 14.6822 15.2405 PRESSURE: 43912500 -225.71 77.7301 -787.08 77.7301 -307.57 64.8337 -787.08 64.8337 19.3249 GPRESSURE: 43912500 -204.553 89.0987 -660.421 214.834 -277.096 104.242 -599.847 181.5 54.1839 PRESSAVG: 43912500 41.0313 -11.4671 27.617 -11.4671 -11.2206 3.42481 27.617 3.42481 1.06144 GPRESSAVG: 43912500 38.3304 -11.8954 27.6623 -14.0277 -10.0591 2.19887 26.9699 4.24213 2.55038 TIMING: 43912500 CPU: 24649.1, 0.0089605/step Wall: 24649.1, 0.0089605/step, 15.152 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43912500 1909.1672 10376.0389 6827.7148 78.6526 -67691.6812 -589.0934 0.0000 0.0000 21892.1935 -27197.0075 309.3696 -49089.2010 -27018.2034 311.1146 -171.3181 -142.4885 311991.5108 10.2907 10.2739 LDB: ============= START OF LOAD BALANCING ============== 24651 LDB: ============== END OF LOAD BALANCING =============== 24651 LDB: =============== DONE WITH MIGRATION ================ 24651 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24651.4 LDB: Largest compute 125 load 0.036940 is 12.3% of average load 0.301060 LDB: Average compute 0.011347 is 3.8% of average load 0.301060 LDB: TIME 24651.4 LOAD: AVG 0.30106 MAX 0.327347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24651.4 LOAD: AVG 0.30106 MAX 0.327347 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24651.4 LOAD: AVG 0.30106 MAX 0.31797 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24651.4 LDB: =============== DONE WITH MIGRATION ================ 24651.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43913000 -455.155 -305.938 -276.468 -305.938 -241.832 155.237 -276.468 155.237 -937.931 GPRESSURE: 43913000 -402.413 -219.297 -254.76 -159.475 -160.707 186.564 -235.497 58.3112 -1015.76 PRESSAVG: 43913000 41.6899 -23.5351 20.4321 -23.5351 6.54227 10.808 20.4321 10.808 1.86596 GPRESSAVG: 43913000 41.2253 -21.5948 20.0565 -22.5483 8.11787 9.75571 22.5951 10.5347 0.104149 TIMING: 43913000 CPU: 24653.6, 0.00896403/step Wall: 24653.6, 0.00896403/step, 15.1567 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43913000 1902.6785 10566.7888 6815.4341 72.8848 -67824.4177 -723.4662 0.0000 0.0000 22099.5716 -27090.5260 312.3002 -49190.0976 -26923.6522 310.6994 -544.9725 -526.2928 310896.2886 16.6994 16.4824 PRESSURE: 43913500 -285.152 -72.9146 -65.6821 -72.9146 -422.388 70.9257 -65.6821 70.9257 402.512 GPRESSURE: 43913500 -215.1 -116.991 -50.5634 -131.528 -264.673 -87.8155 96.0636 107.174 166.674 PRESSAVG: 43913500 -27.4533 -35.1439 -9.62979 -35.1439 -22.1588 7.5316 -9.62979 7.5316 -10.6566 GPRESSAVG: 43913500 -27.7772 -34.4219 -9.46706 -34.0532 -21.9658 7.38425 -9.96984 6.53692 -10.8289 TIMING: 43913500 CPU: 24658, 0.00892811/step Wall: 24658, 0.00892811/step, 15.0947 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43913500 1854.5271 10420.9123 6853.8686 85.8537 -67682.0711 -613.0743 0.0000 0.0000 21949.2413 -27130.7424 310.1758 -49079.9837 -26958.4677 310.8730 -101.6763 -104.3663 311818.0135 -20.0895 -20.1906 PRESSURE: 43914000 -285.408 68.6473 70.4568 68.6473 -141.547 70.72 70.4568 70.72 67.1115 GPRESSURE: 43914000 -352.3 75.6791 141.583 -23.7061 -13.42 128.397 61.4952 118.684 126.764 PRESSAVG: 43914000 -26.8485 92.3267 21.4144 92.3267 35.6287 -16.6984 21.4144 -16.6984 4.88208 GPRESSAVG: 43914000 -28.1559 91.8259 19.3686 90.7531 36.177 -17.1378 21.4705 -16.5638 4.08019 TIMING: 43914000 CPU: 24662.5, 0.00893527/step Wall: 24662.5, 0.00893527/step, 15.1056 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43914000 1886.3275 10264.2777 6897.4394 72.7706 -67864.2692 -456.6010 0.0000 0.0000 22202.1922 -26997.8628 313.7504 -49200.0550 -26826.2091 310.5482 -119.9477 -79.6521 312204.4843 4.5541 4.0338 LDB: ============= START OF LOAD BALANCING ============== 24665.3 LDB: ============== END OF LOAD BALANCING =============== 24665.3 LDB: =============== DONE WITH MIGRATION ================ 24665.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24665.7 LDB: Largest compute 96 load 0.038107 is 12.6% of average load 0.302039 LDB: Average compute 0.011328 is 3.8% of average load 0.302039 LDB: TIME 24665.7 LOAD: AVG 0.302039 MAX 0.329425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24665.7 LOAD: AVG 0.302039 MAX 0.329425 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24665.7 LOAD: AVG 0.302039 MAX 0.319578 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24665.7 LDB: =============== DONE WITH MIGRATION ================ 24665.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43914500 -174.786 294.36 200.939 294.36 152.708 92.8147 200.939 92.8147 356.858 GPRESSURE: 43914500 13.592 265.085 268.324 160.976 129.905 77.7652 347.735 195.333 235.91 PRESSAVG: 43914500 9.04044 81.8732 52.091 81.8732 -7.4941 -32.3654 52.091 -32.3654 2.69959 GPRESSAVG: 43914500 10.62 82.5388 52.2845 81.9857 -10.89 -29.7976 53.0928 -30.5713 3.24123 TIMING: 43914500 CPU: 24667, 0.00893871/step Wall: 24667, 0.00893871/step, 15.1101 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43914500 1835.7089 10338.0337 6907.6962 87.8149 -67788.3863 -523.0633 0.0000 0.0000 22005.8116 -27136.3843 310.9752 -49142.1960 -26967.9544 310.9914 111.5934 126.4690 311034.7362 1.4153 0.9904 WRITING COORDINATES TO DCD FILE AT STEP 43915000 WRITING COORDINATES TO RESTART FILE AT STEP 43915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43915000 -180.362 6.08564 427.909 6.08564 182.702 127.551 427.909 127.551 530.668 GPRESSURE: 43915000 -143.147 -68.8109 510.993 28.2059 243.92 10.5387 392.667 180.032 475.5 PRESSAVG: 43915000 36.4569 8.35125 6.90144 8.35125 -37.4891 3.1618 6.90144 3.1618 15.0877 GPRESSAVG: 43915000 37.4857 8.59042 6.98497 7.90698 -35.2718 3.12964 5.67746 1.69613 13.3998 TIMING: 43915000 CPU: 24671.4, 0.00892501/step Wall: 24671.4, 0.00892501/step, 15.0857 hours remaining, 3726.339844 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: 43915000 1892.4212 10421.0766 6907.4120 78.8011 -67867.7388 -515.9668 0.0000 0.0000 21975.0279 -27108.9670 310.5402 -49083.9949 -26929.7787 311.3031 177.6693 192.0911 310353.0919 4.6852 5.2046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43915000 PRESSURE: 43915500 -308.04 175.915 149.942 175.915 71.2694 -3.01231 149.942 -3.01231 704.735 GPRESSURE: 43915500 -106.968 389.626 25.7818 131.113 -70.6406 68.5883 303.879 -22.6972 711.662 PRESSAVG: 43915500 51.9981 -33.8864 21.8537 -33.8864 -0.745878 28.5843 21.8537 28.5843 10.298 GPRESSAVG: 43915500 51.4333 -34.5087 20.7497 -30.6183 -0.914278 30.3392 23.1675 27.4676 11.7763 TIMING: 43915500 CPU: 24675.9, 0.00897451/step Wall: 24675.9, 0.00897451/step, 15.1682 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43915500 1835.1676 10422.7075 6951.3833 77.4985 -67674.7259 -621.3748 0.0000 0.0000 21875.1495 -27134.1943 309.1288 -49009.3438 -26959.0321 310.4703 155.9879 178.0175 311331.5176 20.5168 20.7651 LDB: ============= START OF LOAD BALANCING ============== 24679.6 LDB: ============== END OF LOAD BALANCING =============== 24679.6 LDB: =============== DONE WITH MIGRATION ================ 24679.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24680 LDB: Largest compute 2616 load 0.036183 is 12.0% of average load 0.300832 LDB: Average compute 0.011338 is 3.8% of average load 0.300832 LDB: TIME 24680 LOAD: AVG 0.300832 MAX 0.330414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24680 LOAD: AVG 0.300832 MAX 0.330414 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24680 LOAD: AVG 0.300832 MAX 0.318029 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24680 LDB: =============== DONE WITH MIGRATION ================ 24680 Info: useSync: 1 useProxySync: 0 PRESSURE: 43916000 -72.6182 -76.4993 -233.903 -76.4993 -237.754 -274.612 -233.903 -274.612 -761.117 GPRESSURE: 43916000 -113.858 -155.931 -152.167 20.5413 -179.333 -255.295 -62.5218 -111.462 -716.206 PRESSAVG: 43916000 -6.7517 -28.3322 -69.0242 -28.3322 13.7672 4.77844 -69.0242 4.77844 -1.36008 GPRESSAVG: 43916000 -7.58048 -29.726 -69.01 -26.0473 12.6988 3.52621 -68.3612 6.90011 -0.371777 TIMING: 43916000 CPU: 24680.4, 0.0089951/step Wall: 24680.4, 0.0089951/step, 15.2017 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43916000 1898.7677 10260.7703 6889.5670 83.0946 -67294.6563 -733.5162 0.0000 0.0000 21949.1262 -26946.8467 310.1742 -48895.9729 -26779.0933 309.9865 -357.1629 -336.4659 311313.9188 1.8851 1.5822 PRESSURE: 43916500 253.911 160.278 100.861 160.278 549.297 -164.452 100.861 -164.452 691.519 GPRESSURE: 43916500 469.895 -101.698 -4.72563 71.9856 633.272 -7.57091 355.524 -97.6205 445.626 PRESSAVG: 43916500 -30.2277 17.5754 -14.1543 17.5754 26.0637 -26.2089 -14.1543 -26.2089 -19.8795 GPRESSAVG: 43916500 -29.4513 17.1301 -14.1015 16.6012 29.6353 -24.5749 -15.8136 -25.8271 -19.8521 TIMING: 43916500 CPU: 24684.8, 0.00888995/step Wall: 24684.8, 0.00888995/step, 15.0228 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43916500 1814.7500 10467.3077 6942.3970 86.9262 -67885.8015 -446.4498 0.0000 0.0000 22046.0689 -26974.8014 311.5441 -49020.8703 -26808.8676 311.2463 498.2426 516.2641 310857.2048 -8.0145 -6.5560 PRESSURE: 43917000 -270.119 211.461 -46.2399 211.461 -560.359 -48.7896 -46.2399 -48.7896 -607.876 GPRESSURE: 43917000 -258.556 105.842 -194.799 7.62369 -440.01 -73.8555 60.0881 55.7915 -617.499 PRESSAVG: 43917000 25.372 -12.5287 -18.1029 -12.5287 81.8078 24.6223 -18.1029 24.6223 -2.6672 GPRESSAVG: 43917000 25.0303 -10.149 -17.7261 -12.3366 82.5188 22.5218 -16.4394 25.1143 -2.08398 TIMING: 43917000 CPU: 24689.3, 0.00892951/step Wall: 24689.3, 0.00892951/step, 15.0884 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43917000 1879.7454 10305.0860 6888.8191 90.4407 -67810.1039 -621.4123 0.0000 0.0000 21936.4644 -27330.9606 309.9953 -49267.4250 -27167.3390 310.5958 -479.4514 -438.6882 312204.4072 34.8375 35.1551 LDB: ============= START OF LOAD BALANCING ============== 24693.9 LDB: ============== END OF LOAD BALANCING =============== 24693.9 LDB: =============== DONE WITH MIGRATION ================ 24693.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24694.3 LDB: Largest compute 280 load 0.035785 is 11.9% of average load 0.301161 LDB: Average compute 0.011338 is 3.8% of average load 0.301161 LDB: TIME 24694.3 LOAD: AVG 0.301161 MAX 0.325425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24694.3 LOAD: AVG 0.301161 MAX 0.325425 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24694.3 LOAD: AVG 0.301161 MAX 0.31914 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24694.3 LDB: =============== DONE WITH MIGRATION ================ 24694.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43917500 -117.828 116.403 -146.38 116.403 -252.55 512.976 -146.38 512.976 -439.874 GPRESSURE: 43917500 -187.187 -44.4557 -39.0675 80.68 -126.407 471.458 -254.175 401.47 -434.56 PRESSAVG: 43917500 -51.9865 54.0864 -1.04966 54.0864 37.3188 -70.6813 -1.04965 -70.6813 0.538037 GPRESSAVG: 43917500 -51.5621 52.5345 -1.71319 54.5431 39.0351 -68.7064 -1.21091 -71.8359 -0.38831 TIMING: 43917500 CPU: 24693.8, 0.00892679/step Wall: 24693.8, 0.00892679/step, 15.0826 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43917500 1831.7263 10372.1751 6872.5335 79.9564 -67535.0921 -673.3544 0.0000 0.0000 22027.8583 -27024.1968 311.2868 -49052.0551 -26855.4208 310.4480 -270.0839 -249.3849 311034.1328 -4.7099 -4.3051 PRESSURE: 43918000 169.911 -444.553 -486.646 -444.553 82.2843 -17.087 -486.646 -17.087 -476.87 GPRESSURE: 43918000 184.386 -394.559 -295.715 -500.909 177.349 -35.2891 -512.004 242.3 -462.671 PRESSAVG: 43918000 40.0759 -1.81051 10.4183 -1.81051 -57.9623 31.0604 10.4183 31.0604 -10.4644 GPRESSAVG: 43918000 39.9803 -2.12448 11.2188 -0.598905 -57.7776 30.1108 9.74912 32.6081 -9.00496 TIMING: 43918000 CPU: 24698.2, 0.00890256/step Wall: 24698.2, 0.00890256/step, 15.0404 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43918000 1849.3063 10403.9955 6885.4639 84.3645 -67499.7482 -723.1219 0.0000 0.0000 21894.7404 -27104.9994 309.4056 -48999.7398 -26930.7742 310.4339 -74.8917 -33.6452 311403.0969 -9.4503 -8.9341 PRESSURE: 43918500 128.408 -129.78 -70.1315 -129.78 1125.72 57.3842 -70.1315 57.3842 -277.034 GPRESSURE: 43918500 138.505 -25.5211 -29.2869 -143.42 1076.62 -104.434 -55.8475 219.698 -130.903 PRESSAVG: 43918500 -9.81536 -17.5191 24.0588 -17.5191 -25.6088 13.8906 24.0588 13.8906 5.03028 GPRESSAVG: 43918500 -11.4342 -15.9477 23.6462 -18.6177 -24.5765 15.6522 23.7401 14.0614 6.23719 TIMING: 43918500 CPU: 24702.7, 0.00897316/step Wall: 24702.7, 0.00897316/step, 15.1584 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43918500 1841.1081 10349.6209 6839.7669 82.8647 -67303.3820 -726.1064 0.0000 0.0000 21940.9575 -26975.1703 310.0587 -48916.1278 -26797.0608 310.4324 325.6969 361.4060 312775.4519 -10.1313 -9.9245 LDB: ============= START OF LOAD BALANCING ============== 24708.3 LDB: ============== END OF LOAD BALANCING =============== 24708.3 LDB: =============== DONE WITH MIGRATION ================ 24708.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24708.6 LDB: Largest compute 1508 load 0.038138 is 12.7% of average load 0.300721 LDB: Average compute 0.011334 is 3.8% of average load 0.300721 LDB: TIME 24708.6 LOAD: AVG 0.300721 MAX 0.329158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24708.6 LOAD: AVG 0.300721 MAX 0.329158 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24708.6 LOAD: AVG 0.300721 MAX 0.317245 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24708.6 LDB: =============== DONE WITH MIGRATION ================ 24708.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43919000 44.8793 11.3612 185.274 11.3612 12.7454 -290.949 185.274 -290.949 463.598 GPRESSURE: 43919000 196.584 -169.516 181.336 92.7657 82.5539 -323.247 31.7086 -204.769 282.702 PRESSAVG: 43919000 -77.3513 -22.9623 38.8514 -22.9623 16.2028 -29.6705 38.8514 -29.6705 -35.1836 GPRESSAVG: 43919000 -77.0013 -23.9741 41.5515 -21.329 16.6222 -30.9097 37.3842 -29.6067 -34.673 TIMING: 43919000 CPU: 24707.2, 0.00903617/step Wall: 24707.2, 0.00903617/step, 15.2636 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43919000 1895.0645 10296.9955 6939.3066 69.9159 -67771.4300 -604.3398 0.0000 0.0000 21955.9293 -27218.5579 310.2703 -49174.4873 -27044.5735 310.6634 173.7408 187.2801 311670.8472 -32.1107 -31.6840 PRESSURE: 43919500 387.463 -438.602 -197.345 -438.602 260.723 -64.6639 -197.345 -64.6639 22.2921 GPRESSURE: 43919500 342.176 -516.192 -223.781 -448.426 263.194 -59.1262 -97.5271 -117.807 63.6944 PRESSAVG: 43919500 -22.5851 -9.13856 24.2427 -9.13856 32.2268 58.5165 24.2427 58.5165 9.28943 GPRESSAVG: 43919500 -22.0183 -9.41285 25.9809 -10.8591 32.3057 57.5227 22.5516 57.9002 8.38219 TIMING: 43919500 CPU: 24711.6, 0.00883383/step Wall: 24711.6, 0.00883383/step, 14.9206 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43919500 1872.6353 10362.0925 6910.0023 85.3937 -67816.1839 -499.9343 0.0000 0.0000 21947.9742 -27138.0202 310.1579 -49085.9944 -26959.4337 309.5538 223.4927 223.0215 312642.4636 6.3104 6.2232 WRITING COORDINATES TO DCD FILE AT STEP 43920000 WRITING COORDINATES TO RESTART FILE AT STEP 43920000 FINISHED WRITING RESTART COORDINATES PRESSURE: 43920000 280.271 -196.844 168.306 -196.844 -100.266 -150.064 168.306 -150.064 -633.363 GPRESSURE: 43920000 226.192 53.977 293.968 -236.822 -148.308 -210.838 162.37 -197.136 -560.117 PRESSAVG: 43920000 -4.01722 48.4823 -30.9778 48.4823 5.16608 57.6426 -30.9778 57.6426 -14.1264 GPRESSAVG: 43920000 -3.61567 49.4273 -31.2458 49.5555 6.46797 59.4336 -30.933 56.1365 -14.0569 TIMING: 43920000 CPU: 24716.1, 0.00884289/step Wall: 24716.1, 0.00884289/step, 14.9347 hours remaining, 3726.339844 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: 43920000 1867.5426 10305.7539 6926.8924 91.1686 -67596.2544 -603.0090 0.0000 0.0000 21873.0534 -27134.8526 309.0992 -49007.9060 -26954.8923 310.9237 -151.1194 -160.7444 311620.3003 -4.3258 -3.7349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43920000 WRITING VELOCITIES TO RESTART FILE AT STEP 43920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43920500 169.259 246.049 -112.339 246.049 -139.365 -61.3513 -112.339 -61.3513 362.947 GPRESSURE: 43920500 207.662 106.245 -154.039 267.724 13.7739 16.0719 -184.035 142.444 240.646 PRESSAVG: 43920500 40.759 36.9446 -3.55814 36.9446 9.89038 35.1263 -3.55814 35.1263 18.2599 GPRESSAVG: 43920500 39.4683 36.0467 -1.18919 36.2581 8.8599 33.9355 -2.1505 34.7294 17.3898 TIMING: 43920500 CPU: 24720.6, 0.00899167/step Wall: 24720.6, 0.00899167/step, 15.1847 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43920500 1825.7941 10401.6618 6883.1936 91.0454 -67668.2731 -671.2716 0.0000 0.0000 22111.2405 -27026.6093 312.4651 -49137.8498 -26842.3360 311.0552 130.9471 154.0271 311491.0236 22.9698 21.9060 LDB: ============= START OF LOAD BALANCING ============== 24722.5 LDB: ============== END OF LOAD BALANCING =============== 24722.5 LDB: =============== DONE WITH MIGRATION ================ 24722.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24722.9 LDB: Largest compute 2615 load 0.036875 is 12.3% of average load 0.300861 LDB: Average compute 0.011320 is 3.8% of average load 0.300861 LDB: TIME 24722.9 LOAD: AVG 0.300861 MAX 0.328759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24722.9 LOAD: AVG 0.300861 MAX 0.328759 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24722.9 LOAD: AVG 0.300861 MAX 0.317784 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24722.9 LDB: =============== DONE WITH MIGRATION ================ 24722.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43921000 142.245 72.0476 -505.033 72.0476 -53.6064 -331.364 -505.033 -331.364 244.214 GPRESSURE: 43921000 210.958 10.8465 -564.984 24.8171 -130.699 -374.739 -443.856 -445.426 242.866 PRESSAVG: 43921000 -14.6094 -33.6516 -50.257 -33.6516 14.0179 -15.0856 -50.257 -15.0856 12.4316 GPRESSAVG: 43921000 -15.0971 -33.5962 -51.2322 -34.2934 12.5762 -14.004 -50.8469 -15.7571 13.6017 TIMING: 43921000 CPU: 24725, 0.00887743/step Wall: 24725, 0.00887743/step, 14.9905 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43921000 1884.2088 10337.9938 6868.3153 76.0712 -67540.6225 -570.4415 0.0000 0.0000 21854.3566 -27090.1184 308.8349 -48944.4750 -26921.2436 311.8331 110.9507 107.7085 313297.6203 3.9467 3.6936 PRESSURE: 43921500 891.646 179.313 -450.955 179.313 578.822 416.27 -450.955 416.27 386.339 GPRESSURE: 43921500 848.812 157.356 -429.011 276.581 732.387 441.614 -459.006 257.333 307.729 PRESSAVG: 43921500 -31.935 36.3765 -47.9128 36.3765 -8.9333 54.8148 -47.9128 54.8148 -0.517641 GPRESSAVG: 43921500 -34.0549 37.3993 -47.6368 34.6002 -9.69001 55.5902 -49.3455 54.9555 0.476415 TIMING: 43921500 CPU: 24729.4, 0.0088386/step Wall: 24729.4, 0.0088386/step, 14.9237 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43921500 1821.5601 10295.4808 6958.8183 86.5153 -67875.6621 -412.7149 0.0000 0.0000 21897.2793 -27228.7232 309.4415 -49126.0025 -27056.9944 309.6257 618.9356 629.6431 312068.9955 -13.7953 -14.4228 PRESSURE: 43922000 184.58 94.0147 -216.72 94.0147 576.179 -202.114 -216.72 -202.114 144.575 GPRESSURE: 43922000 169.334 243.399 -269.946 -2.77996 787.033 -112.052 -27.1182 -327.357 37.4585 PRESSAVG: 43922000 4.27427 -35.0524 -24.3297 -35.0524 16.9804 19.6058 -24.3297 19.6058 8.534 GPRESSAVG: 43922000 5.15838 -35.4185 -23.0294 -33.855 17.3254 19.6273 -22.9855 20.7154 8.20605 TIMING: 43922000 CPU: 24733.8, 0.00883988/step Wall: 24733.8, 0.00883988/step, 14.9247 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43922000 1853.6887 10343.4687 6894.1637 68.9926 -67791.3455 -475.2827 0.0000 0.0000 21849.7006 -27256.6138 308.7692 -49106.3144 -27088.3079 309.4210 301.7779 331.2752 311003.1146 9.9295 10.2299 LDB: ============= START OF LOAD BALANCING ============== 24736.7 LDB: ============== END OF LOAD BALANCING =============== 24736.7 LDB: =============== DONE WITH MIGRATION ================ 24736.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24737 LDB: Largest compute 2616 load 0.039272 is 13.1% of average load 0.300229 LDB: Average compute 0.011306 is 3.8% of average load 0.300229 LDB: TIME 24737 LOAD: AVG 0.300229 MAX 0.322119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24737 LOAD: AVG 0.300229 MAX 0.322119 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24737 LOAD: AVG 0.300229 MAX 0.316907 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24737 LDB: =============== DONE WITH MIGRATION ================ 24737 Info: useSync: 1 useProxySync: 0 PRESSURE: 43922500 438.69 -234.464 249.009 -234.464 264.25 266.07 249.009 266.07 -104.177 GPRESSURE: 43922500 513.856 -356.094 361.869 -127.4 180.768 216.564 197.719 326.817 -45.495 PRESSAVG: 43922500 16.6131 40.2575 -18.0016 40.2575 -44.034 -19.9827 -18.0016 -19.9827 -7.72033 GPRESSAVG: 43922500 16.8863 37.8972 -18.3279 38.8136 -44.0343 -21.1793 -18.0988 -19.8642 -5.29344 TIMING: 43922500 CPU: 24738.3, 0.00885866/step Wall: 24738.3, 0.00885866/step, 14.9551 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43922500 1889.9489 10395.0986 6882.3699 81.2924 -67851.8208 -506.4160 0.0000 0.0000 21873.2396 -27236.2873 309.1018 -49109.5269 -27068.5820 310.2978 199.5874 216.3763 311802.3949 -11.7137 -10.8138 PRESSURE: 43923000 -174.122 -158.213 282.575 -158.213 104.392 59.2783 282.575 59.2783 -461.027 GPRESSURE: 43923000 -63.3648 -182.751 218.153 -21.8084 151.97 -170.276 94.3888 180.547 -465.851 PRESSAVG: 43923000 13.0451 25.7892 -80.3556 25.7892 -49.8565 28.3764 -80.3556 28.3764 -7.05854 GPRESSAVG: 43923000 10.7951 24.1355 -79.3665 30.0165 -47.3671 30.1542 -81.5223 26.7662 -7.68728 TIMING: 43923000 CPU: 24742.7, 0.00884859/step Wall: 24742.7, 0.00884859/step, 14.9369 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43923000 1821.0583 10146.2603 6894.2779 87.1797 -67703.9140 -599.9666 0.0000 0.0000 21924.9482 -27430.1562 309.8325 -49355.1043 -27250.8181 309.8087 -176.9189 -125.7486 311560.6647 -14.6233 -14.7531 PRESSURE: 43923500 291.338 -223.937 154.768 -223.937 -363.245 -223.891 154.768 -223.891 -298.135 GPRESSURE: 43923500 160.812 -199.006 125.761 30.9953 -195.423 -253.419 181.448 -115.705 -330.678 PRESSAVG: 43923500 0.997825 -23.8806 19.9066 -23.8806 0.77139 -3.69005 19.9066 -3.69005 -8.28338 GPRESSAVG: 43923500 2.15434 -22.9851 19.3234 -24.49 1.74505 -5.15801 21.2853 -4.19775 -6.23855 TIMING: 43923500 CPU: 24747.1, 0.00883123/step Wall: 24747.1, 0.00883123/step, 14.9064 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43923500 1875.5674 10381.7067 6900.7625 82.4496 -67694.0557 -660.7566 0.0000 0.0000 21786.2022 -27328.1237 307.8718 -49114.3260 -27156.7660 308.9438 -123.3471 -121.7631 311715.5731 -2.1714 -0.7797 LDB: ============= START OF LOAD BALANCING ============== 24750.8 LDB: ============== END OF LOAD BALANCING =============== 24750.8 LDB: =============== DONE WITH MIGRATION ================ 24750.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24751.2 LDB: Largest compute 2798 load 0.037640 is 12.4% of average load 0.302465 LDB: Average compute 0.011399 is 3.8% of average load 0.302465 LDB: TIME 24751.2 LOAD: AVG 0.302465 MAX 0.329158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24751.2 LOAD: AVG 0.302465 MAX 0.329158 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24751.2 LOAD: AVG 0.302465 MAX 0.320055 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24751.2 LDB: =============== DONE WITH MIGRATION ================ 24751.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43924000 -53.8903 203.163 233.879 203.163 -203.617 -129.185 233.879 -129.185 73.6588 GPRESSURE: 43924000 22.7568 153.773 77.0398 278.639 -309.204 -23.3819 485.048 -164.089 130.17 PRESSAVG: 43924000 49.6229 -15.1626 -16.4868 -15.1626 -10.9803 9.40403 -16.4868 9.40403 -13.9869 GPRESSAVG: 43924000 48.3432 -16.9205 -17.2738 -15.7316 -11.3768 8.67511 -17.3386 8.41122 -14.4153 TIMING: 43924000 CPU: 24751.6, 0.00892707/step Wall: 24751.6, 0.00892707/step, 15.0669 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43924000 1816.0856 10352.1850 6963.0712 92.4992 -67555.5636 -766.6932 0.0000 0.0000 21942.3861 -27156.0297 310.0789 -49098.4157 -26973.0431 310.5142 -61.2829 -52.0924 311449.7537 8.2186 7.5170 PRESSURE: 43924500 21.3637 -100.565 -277.564 -100.565 -19.1707 279.276 -277.564 279.276 228.974 GPRESSURE: 43924500 142.906 35.0415 -271.97 116.906 -77.4022 396.473 -169.144 260.542 299.956 PRESSAVG: 43924500 10.911 3.37768 -30.6514 3.37768 -7.25493 21.8462 -30.6514 21.8462 -16.0987 GPRESSAVG: 43924500 10.6676 2.46655 -29.0518 4.7108 -7.09605 22.6478 -30.3753 19.5711 -15.8856 TIMING: 43924500 CPU: 24756, 0.00893911/step Wall: 24756, 0.00893911/step, 15.086 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43924500 1840.3562 10384.1622 6855.5708 76.0752 -67523.8143 -778.8098 0.0000 0.0000 21778.5182 -27367.9415 307.7632 -49146.4597 -27199.0802 308.5457 77.0557 121.8202 312004.1093 -4.1475 -4.1047 PRESSURE: 43925000 199.458 -379.948 163.066 -379.948 -123.388 -156.126 163.066 -156.126 -744.328 GPRESSURE: 43925000 156.6 -325.589 69.3425 -378.658 -144.605 -67.5386 158.243 -239.659 -632.457 PRESSAVG: 43925000 53.2017 -64.0747 26.0373 -64.0747 -80.1917 -17.8178 26.0373 -17.8178 -16.5659 GPRESSAVG: 43925000 52.7149 -64.4108 24.0259 -66.6626 -79.6349 -16.4691 27.1438 -17.7453 -16.4211 TIMING: 43925000 CPU: 24760.6, 0.00906601/step Wall: 24760.6, 0.00906601/step, 15.2989 hours remaining, 3726.339844 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: 43925000 1857.0160 10341.1070 6882.7953 82.3457 -67875.0620 -674.9514 0.0000 0.0000 21932.2942 -27454.4553 309.9363 -49386.7495 -27281.8036 309.4697 -222.7528 -206.8206 312323.5837 -14.5186 -14.4470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43925000 WRITING COORDINATES TO DCD FILE AT STEP 43925000 WRITING COORDINATES TO RESTART FILE AT STEP 43925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43925000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 24765.3 LDB: ============== END OF LOAD BALANCING =============== 24765.3 LDB: =============== DONE WITH MIGRATION ================ 24765.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24765.6 LDB: Largest compute 96 load 0.037209 is 12.4% of average load 0.300942 LDB: Average compute 0.011348 is 3.8% of average load 0.300942 LDB: TIME 24765.6 LOAD: AVG 0.300942 MAX 0.326174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24765.6 LOAD: AVG 0.300942 MAX 0.326174 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24765.6 LOAD: AVG 0.300942 MAX 0.318638 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24765.6 LDB: =============== DONE WITH MIGRATION ================ 24765.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43925500 51.5314 -99.1478 84.2673 -99.1478 -403.207 348.055 84.2673 348.055 307.615 GPRESSURE: 43925500 18.3377 -94.0708 78.6622 -196.489 -429.211 359.596 -154.616 232.205 386.575 PRESSAVG: 43925500 20.2018 -0.774717 -17.8734 -0.774717 -10.5111 -22.1242 -17.8734 -22.1242 -17.4725 GPRESSAVG: 43925500 21.3319 -0.923412 -16.9858 -0.938957 -10.4316 -22.4881 -16.4269 -21.7462 -16.1729 TIMING: 43925500 CPU: 24765.1, 0.00910822/step Wall: 24765.1, 0.00910822/step, 15.3689 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43925500 1805.5456 10443.5168 6892.3852 92.9587 -67639.4956 -701.2850 0.0000 0.0000 21810.0867 -27296.2876 308.2093 -49106.3743 -27131.8553 308.7645 -14.6868 -8.0997 311323.0935 -2.5939 -1.7576 PRESSURE: 43926000 -178.762 -159.076 -114.141 -159.076 124.322 -232.335 -114.141 -232.335 390.69 GPRESSURE: 43926000 -123.747 -375.053 -146.088 -31.0426 -3.74989 -160.718 -194.721 -186.738 474.696 PRESSAVG: 43926000 14.2455 -28.8747 7.50006 -28.8747 -18.498 -5.4686 7.50006 -5.4686 -1.35448 GPRESSAVG: 43926000 15.2325 -30.4839 8.09015 -26.5828 -17.5526 -5.90687 7.45089 -2.98932 -1.09822 TIMING: 43926000 CPU: 24769.6, 0.00893055/step Wall: 24769.6, 0.00893055/step, 15.0678 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43926000 1912.5758 10468.2760 6903.4276 89.3901 -67891.1564 -320.1589 0.0000 0.0000 21954.7138 -26882.9319 310.2531 -48837.6458 -26724.2051 310.3534 112.0835 115.7332 312834.0915 -1.8690 -1.1394 PRESSURE: 43926500 -212.702 -61.4392 140.83 -61.4392 456.685 -242.522 140.83 -242.522 169.598 GPRESSURE: 43926500 -113.216 -202.288 254.842 -50.4086 358.049 -240.255 128.768 -29.1365 245.593 PRESSAVG: 43926500 28.2605 -11.1322 -21.0094 -11.1322 -47.8693 -43.8819 -21.0094 -43.8819 -15.6564 GPRESSAVG: 43926500 27.7852 -10.0088 -23.9158 -11.7 -47.9163 -42.6424 -23.0833 -44.3006 -13.8026 TIMING: 43926500 CPU: 24774.1, 0.0090268/step Wall: 24774.1, 0.0090268/step, 15.229 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43926500 1844.1046 10388.9887 6898.9932 84.2996 -67410.8455 -834.9205 0.0000 0.0000 22133.6794 -26895.7006 312.7822 -49029.3800 -26728.8370 311.7676 137.8604 163.4755 311628.4046 -11.7550 -11.3113 LDB: ============= START OF LOAD BALANCING ============== 24779.7 LDB: ============== END OF LOAD BALANCING =============== 24779.7 LDB: =============== DONE WITH MIGRATION ================ 24779.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24780.1 LDB: Largest compute 136 load 0.038412 is 12.8% of average load 0.299276 LDB: Average compute 0.011328 is 3.8% of average load 0.299276 LDB: TIME 24780.1 LOAD: AVG 0.299276 MAX 0.329505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24780.1 LOAD: AVG 0.299276 MAX 0.329505 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24780.1 LOAD: AVG 0.299276 MAX 0.317184 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24780.1 LDB: =============== DONE WITH MIGRATION ================ 24780.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43927000 -264.798 126.208 5.28928 126.208 823.568 -380.652 5.28928 -380.652 -116.028 GPRESSURE: 43927000 -237.227 133.729 -44.3326 157.746 853.214 -297.423 -26.1213 -332.586 -103.715 PRESSAVG: 43927000 -4.18827 -5.09632 48.0263 -5.09632 10.6442 -30.5675 48.0263 -30.5675 35.7271 GPRESSAVG: 43927000 -3.5138 -5.91521 48.813 -6.12222 13.2842 -29.0241 47.891 -31.7594 31.9241 TIMING: 43927000 CPU: 24778.7, 0.00909277/step Wall: 24778.7, 0.00909277/step, 15.339 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43927000 1805.6308 10166.1562 6870.3396 88.3376 -67385.7935 -675.5196 0.0000 0.0000 21901.3482 -27229.5006 309.4990 -49130.8489 -27053.0555 310.8373 147.5806 170.7569 312724.0554 14.0610 13.8982 PRESSURE: 43927500 274.087 -378.12 -96.7254 -378.12 179.305 524.342 -96.7254 524.342 527.016 GPRESSURE: 43927500 257.166 -409.523 24.3278 -319.673 127.844 526.987 -244.467 635.615 639.606 PRESSAVG: 43927500 1.05491 13.406 -46.3872 13.406 24.5198 -16.6033 -46.3872 -16.6033 13.5665 GPRESSAVG: 43927500 2.10498 12.1645 -45.028 13.404 22.6699 -16.4723 -44.2008 -12.4377 14.1383 TIMING: 43927500 CPU: 24783.1, 0.0089472/step Wall: 24783.1, 0.0089472/step, 15.0922 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43927500 1893.3340 10378.4149 6966.3680 71.5086 -67913.4837 -418.6747 0.0000 0.0000 21647.3987 -27375.1342 305.9103 -49022.5329 -27213.7250 308.3740 326.8026 341.5388 312324.7529 13.0471 12.9711 PRESSURE: 43928000 -539.749 106.573 146.636 106.573 -247.978 51.2928 146.636 51.2928 443.291 GPRESSURE: 43928000 -386.571 -16.4119 92.475 170.282 -259.372 68.0774 119.35 -130.919 376.253 PRESSAVG: 43928000 0.310854 5.28861 32.8508 5.28861 -22.1248 56.5991 32.8508 56.5991 -15.6315 GPRESSAVG: 43928000 1.3889 5.28365 31.4581 5.5521 -23.6161 56.731 31.0707 54.8637 -16.5342 TIMING: 43928000 CPU: 24787.6, 0.00896515/step Wall: 24787.6, 0.00896515/step, 15.1212 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43928000 1902.1514 10300.1806 6841.4377 79.6283 -67694.6706 -667.5224 0.0000 0.0000 21919.8490 -27318.9460 309.7605 -49238.7950 -27148.8478 309.7040 -114.8122 -89.8969 313093.4822 -12.4818 -12.9205 PRESSURE: 43928500 -37.2176 -285.264 108.619 -285.264 190.515 -196.878 108.619 -196.878 -77.6607 GPRESSURE: 43928500 122.173 -237.901 -22.3252 -83.3527 14.512 -68.6882 260.812 -156.124 -8.15133 PRESSAVG: 43928500 -34.2629 26.1702 -66.1072 26.1702 -1.04498 -25.9398 -66.1072 -25.9398 -13.1426 GPRESSAVG: 43928500 -35.5047 25.6702 -66.4454 25.4501 -0.0246046 -26.448 -65.7903 -23.4527 -12.374 TIMING: 43928500 CPU: 24792.1, 0.00896736/step Wall: 24792.1, 0.00896736/step, 15.1237 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43928500 1896.4837 10396.5194 6882.0661 91.1117 -67529.3415 -733.0223 0.0000 0.0000 21786.9116 -27209.2713 307.8818 -48996.1830 -27043.5627 309.7261 25.2122 42.8444 312316.4408 -16.1502 -15.9678 LDB: ============= START OF LOAD BALANCING ============== 24794 LDB: ============== END OF LOAD BALANCING =============== 24794 LDB: =============== DONE WITH MIGRATION ================ 24794 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24794.4 LDB: Largest compute 280 load 0.039668 is 13.2% of average load 0.301102 LDB: Average compute 0.011352 is 3.8% of average load 0.301102 LDB: TIME 24794.4 LOAD: AVG 0.301102 MAX 0.335566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24794.4 LOAD: AVG 0.301102 MAX 0.335566 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24794.4 LOAD: AVG 0.301102 MAX 0.319028 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24794.4 LDB: =============== DONE WITH MIGRATION ================ 24794.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43929000 487.139 63.0531 -97.9836 63.0531 29.0942 -120.229 -97.9836 -120.229 56.7409 GPRESSURE: 43929000 551.797 -57.605 25.0128 -44.7477 -11.9401 1.44741 125.517 -152.71 97.7948 PRESSAVG: 43929000 -27.7943 -20.351 1.50952 -20.351 48.0207 -11.684 1.50952 -11.684 -7.51544 GPRESSAVG: 43929000 -25.8986 -21.794 0.0629897 -18.8439 47.5873 -11.1775 -0.334032 -12.451 -8.15317 TIMING: 43929000 CPU: 24796.6, 0.00899979/step Wall: 24796.6, 0.00899979/step, 15.1771 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43929000 1926.1560 10254.4132 6870.3280 74.6022 -68085.9391 -407.4826 0.0000 0.0000 21906.4647 -27461.4576 309.5713 -49367.9223 -27297.6886 309.7084 190.9914 212.5505 311567.6822 4.2370 4.5118 PRESSURE: 43929500 -77.3756 320.66 -254.177 320.66 -108.317 138.874 -254.177 138.874 -111.742 GPRESSURE: 43929500 74.8432 205.02 -275.412 351.212 -250.003 103.607 -37.4344 68.2447 -57.8242 PRESSAVG: 43929500 44.3136 17.6298 -48.5263 17.6298 -1.90372 -46.6359 -48.5263 -46.6359 18.2444 GPRESSAVG: 43929500 46.2675 17.4494 -48.2807 17.8239 -1.69559 -47.1046 -47.5487 -46.9424 19.5474 TIMING: 43929500 CPU: 24801.1, 0.00893492/step Wall: 24801.1, 0.00893492/step, 15.0665 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43929500 1848.8484 10418.3419 6865.8816 78.3050 -67660.3907 -720.2783 0.0000 0.0000 22040.7802 -27128.5120 311.4694 -49169.2922 -26952.2144 309.3634 -99.1449 -77.6615 311912.1883 20.2181 21.3731 WRITING COORDINATES TO DCD FILE AT STEP 43930000 WRITING COORDINATES TO RESTART FILE AT STEP 43930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43930000 -594.791 219.632 -228.557 219.632 -465.049 -227.348 -228.557 -227.348 282.222 GPRESSURE: 43930000 -616.437 207.062 -348.516 88.6227 -437.258 -280.163 -69.8487 -257.239 287.937 PRESSAVG: 43930000 61.1096 49.135 -27.8622 49.135 -80.4876 16.4639 -27.8622 16.4639 10.7342 GPRESSAVG: 43930000 61.6997 49.4246 -26.278 48.1854 -81.2726 16.6501 -26.7328 16.9008 11.4507 TIMING: 43930000 CPU: 24805.5, 0.00894157/step Wall: 24805.5, 0.00894157/step, 15.0765 hours remaining, 3726.339844 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: 43930000 1852.9335 10377.9889 6835.9184 98.9244 -67603.8293 -760.6810 0.0000 0.0000 21818.8520 -27379.8931 308.3332 -49198.7451 -27208.2713 310.4709 -259.2059 -255.2528 312176.6914 -2.8812 -2.7074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43930000 LDB: ============= START OF LOAD BALANCING ============== 24808.4 LDB: ============== END OF LOAD BALANCING =============== 24808.4 LDB: =============== DONE WITH MIGRATION ================ 24808.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24808.8 LDB: Largest compute 2777 load 0.036992 is 12.3% of average load 0.301704 LDB: Average compute 0.011369 is 3.8% of average load 0.301704 LDB: TIME 24808.8 LOAD: AVG 0.301704 MAX 0.328469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24808.8 LOAD: AVG 0.301704 MAX 0.328469 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24808.8 LOAD: AVG 0.301704 MAX 0.319518 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24808.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24808.8 PRESSURE: 43930500 143.904 -25.4247 -150.343 -25.4247 941.682 -236.717 -150.343 -236.717 499.692 GPRESSURE: 43930500 243.521 150.331 -174.297 -112.854 979.268 -258.205 -135.411 122.314 413.62 PRESSAVG: 43930500 -40.1083 35.582 -11.3441 35.582 43.4926 4.33547 -11.3441 4.33547 21.2441 GPRESSAVG: 43930500 -39.1021 36.9245 -9.96721 35.1497 43.204 4.21053 -12.0549 3.89682 20.9721 TIMING: 43930500 CPU: 24810, 0.00899839/step Wall: 24810, 0.00899839/step, 15.171 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43930500 1858.0796 10376.8712 6939.7980 75.2591 -67939.4549 -464.3664 0.0000 0.0000 21940.5140 -27213.2995 310.0525 -49153.8135 -27047.3764 310.2043 528.4260 545.4697 310897.5727 8.2095 8.3580 PRESSURE: 43931000 -114.405 206.248 -169.881 206.248 -11.2101 410.62 -169.881 410.62 -54.8864 GPRESSURE: 43931000 52.7658 116.783 -84.2247 238.031 -65.0023 357.96 -128.111 167.614 -110.479 PRESSAVG: 43931000 -43.9624 21.7551 32.8409 21.7551 41.6802 18.8679 32.8409 18.8679 -17.8226 GPRESSAVG: 43931000 -42.9819 18.0477 31.0681 23.1255 42.2085 19.9358 32.5164 17.4631 -17.3337 TIMING: 43931000 CPU: 24814.5, 0.00883952/step Wall: 24814.5, 0.00883953/step, 14.902 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43931000 1968.6560 10291.7472 6914.9508 72.3078 -67899.3618 -678.3519 0.0000 0.0000 21917.1735 -27412.8784 309.7226 -49330.0519 -27249.3767 310.1366 -60.1671 -40.9053 311709.0299 -6.7016 -6.0357 PRESSURE: 43931500 218.06 -16.8463 -183.41 -16.8463 444.694 61.7895 -183.41 61.7895 -208.566 GPRESSURE: 43931500 273.3 203.502 -171.27 -10.3782 481.391 99.4702 -44.6886 238.6 -135.938 PRESSAVG: 43931500 -4.27776 7.95916 8.43264 7.95916 -32.7972 -27.8969 8.43264 -27.8969 -6.40759 GPRESSAVG: 43931500 -1.64857 6.79711 10.39 7.34642 -30.9301 -29.3138 8.06905 -25.8632 -8.73723 TIMING: 43931500 CPU: 24818.9, 0.00884163/step Wall: 24818.9, 0.00884162/step, 14.9043 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43931500 1839.0367 10294.6751 6856.0062 82.4636 -67972.8764 -489.2345 0.0000 0.0000 21911.0716 -27478.8576 309.6364 -49389.9293 -27301.9421 309.4210 151.3960 206.2509 309975.5773 -14.4942 -13.7720 LDB: ============= START OF LOAD BALANCING ============== 24822.6 LDB: ============== END OF LOAD BALANCING =============== 24822.6 LDB: =============== DONE WITH MIGRATION ================ 24822.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24822.9 LDB: Largest compute 2500 load 0.039829 is 13.2% of average load 0.301360 LDB: Average compute 0.011344 is 3.8% of average load 0.301360 LDB: TIME 24822.9 LOAD: AVG 0.30136 MAX 0.323841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24822.9 LOAD: AVG 0.30136 MAX 0.323841 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24822.9 LOAD: AVG 0.30136 MAX 0.319325 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24822.9 LDB: =============== DONE WITH MIGRATION ================ 24822.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43932000 -384.143 -130.783 212.576 -130.783 20.1995 86.0634 212.576 86.0634 -504.935 GPRESSURE: 43932000 -332.704 52.2005 156.289 -189.245 -93.8684 85.2505 115.236 69.5853 -441.858 PRESSAVG: 43932000 -45.3394 63.0329 24.8659 63.0329 19.099 11.4404 24.8659 11.4404 -15.7047 GPRESSAVG: 43932000 -42.3956 64.5333 22.8541 62.7464 19.1256 14.3539 27.0914 12.5683 -14.9913 TIMING: 43932000 CPU: 24823.3, 0.00886143/step Wall: 24823.3, 0.00886143/step, 14.9364 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43932000 1898.8970 10330.7379 6842.9459 70.7121 -67846.3843 -595.6937 0.0000 0.0000 22054.3651 -27244.4200 311.6614 -49298.7850 -27070.9121 309.7766 -289.6262 -289.4769 310518.8832 -13.9817 -12.7538 PRESSURE: 43932500 -232.927 93.0858 -134.913 93.0858 -282.36 85.9164 -134.913 85.9164 413.37 GPRESSURE: 43932500 -136.793 -5.02316 -187.384 175.293 -316.552 30.5014 -216.574 237.292 387.959 PRESSAVG: 43932500 61.8619 69.4981 20.9154 69.4981 -35.1619 -36.5652 20.9154 -36.5652 -19.9948 GPRESSAVG: 43932500 60.7038 67.5522 22.2198 72.395 -35.086 -35.8156 19.5072 -34.8481 -20.7974 TIMING: 43932500 CPU: 24827.7, 0.00881818/step Wall: 24827.7, 0.00881818/step, 14.8623 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43932500 1802.8796 10361.8695 6874.7289 81.6883 -67673.3089 -829.1808 0.0000 0.0000 21978.1048 -27403.2185 310.5837 -49381.3234 -27225.3119 310.8024 -33.9727 -21.7954 310934.7873 2.2351 1.6068 PRESSURE: 43933000 74.7295 10.7113 125.281 10.7113 -112.956 -0.210195 125.281 -0.210195 408.329 GPRESSURE: 43933000 91.734 -42.451 8.53555 138.011 -135.399 -208.195 194.442 112.26 474.304 PRESSAVG: 43933000 61.4785 -19.0896 -7.79242 -19.0896 -63.025 -32.7031 -7.79242 -32.7031 -16.3823 GPRESSAVG: 43933000 60.8863 -19.8272 -7.43193 -17.9374 -63.2516 -33.6918 -7.3723 -32.8341 -15.6188 TIMING: 43933000 CPU: 24832.1, 0.00883477/step Wall: 24832.1, 0.00883477/step, 14.889 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43933000 1879.9233 10334.0508 6933.5831 79.0150 -67967.2083 -485.6991 0.0000 0.0000 21866.0927 -27360.2425 309.0008 -49226.3352 -27191.6807 310.4057 123.3674 143.5464 310051.1177 -5.9763 -5.9947 LDB: ============= START OF LOAD BALANCING ============== 24836.7 LDB: ============== END OF LOAD BALANCING =============== 24836.7 LDB: =============== DONE WITH MIGRATION ================ 24836.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24837.1 LDB: Largest compute 280 load 0.038696 is 12.8% of average load 0.301518 LDB: Average compute 0.011368 is 3.8% of average load 0.301518 LDB: TIME 24837.1 LOAD: AVG 0.301518 MAX 0.323225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24837.1 LOAD: AVG 0.301518 MAX 0.323225 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24837.1 LOAD: AVG 0.301518 MAX 0.318812 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24837.1 LDB: =============== DONE WITH MIGRATION ================ 24837.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43933500 7.1571 91.1616 -53.2417 91.1616 -665.427 199.776 -53.2417 199.776 -50.5158 GPRESSURE: 43933500 -186.985 -103.496 -89.7163 225.989 -456.951 339.636 -6.12928 132.926 -74.413 PRESSAVG: 43933500 5.39489 33.2951 -84.3853 33.2951 -5.60298 -28.7277 -84.3853 -28.7277 7.38485 GPRESSAVG: 43933500 4.97479 34.2669 -86.1897 33.5216 -4.38125 -29.8937 -84.4905 -28.144 6.60069 TIMING: 43933500 CPU: 24836.6, 0.00889879/step Wall: 24836.6, 0.00889878/step, 14.9957 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43933500 1867.0126 10269.2935 6876.2200 88.1082 -67611.2901 -686.4309 0.0000 0.0000 21756.9058 -27440.1808 307.4578 -49197.0866 -27269.3349 310.1350 -236.2618 -239.4499 311161.1299 2.3923 2.3981 PRESSURE: 43934000 108.414 -288.218 -84.1124 -288.218 277.191 -104.944 -84.1124 -104.944 190.868 GPRESSURE: 43934000 311.21 -156.894 -80.8302 -386.609 229.975 -67.1741 -150.907 -14.3692 119.888 PRESSAVG: 43934000 2.14207 15.8065 24.0007 15.8065 33.4248 73.6578 24.0007 73.6578 13.5794 GPRESSAVG: 43934000 3.58975 16.2034 25.8467 15.2215 31.2624 72.6042 22.3601 72.3069 14.4256 TIMING: 43934000 CPU: 24841, 0.00890689/step Wall: 24841, 0.00890689/step, 15.0081 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43934000 1899.2068 10315.7045 6893.1399 81.1085 -67890.0647 -500.7439 0.0000 0.0000 21957.4349 -27244.2141 310.2916 -49201.6490 -27069.9961 309.4530 192.1578 220.3576 312325.3194 16.3821 16.4259 PRESSURE: 43934500 604.793 -16.5081 138.832 -16.5081 215.036 236.297 138.832 236.297 480.564 GPRESSURE: 43934500 667.328 133.57 13.8822 -43.596 110.419 -38.2528 165.066 323.522 530.874 PRESSAVG: 43934500 -6.43131 23.0761 28.3881 23.0761 -7.72159 -41.723 28.3881 -41.723 -16.8004 GPRESSAVG: 43934500 -5.07271 23.0854 28.9158 22.2862 -8.25765 -44.6508 29.0241 -40.8114 -15.8721 TIMING: 43934500 CPU: 24845.5, 0.00890277/step Wall: 24845.5, 0.00890277/step, 14.9999 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43934500 1835.0891 10322.3600 6895.1505 72.1319 -67866.6624 -550.0660 0.0000 0.0000 22033.8062 -27258.1906 311.3708 -49291.9968 -27096.0183 309.4724 433.4643 436.2068 310882.6957 -10.3178 -9.7342 LDB: ============= START OF LOAD BALANCING ============== 24851 LDB: ============== END OF LOAD BALANCING =============== 24851 LDB: =============== DONE WITH MIGRATION ================ 24851 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24851.3 LDB: Largest compute 2521 load 0.037810 is 12.5% of average load 0.301521 LDB: Average compute 0.011357 is 3.8% of average load 0.301521 LDB: TIME 24851.3 LOAD: AVG 0.301521 MAX 0.32744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24851.3 LOAD: AVG 0.301521 MAX 0.32744 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24851.3 LOAD: AVG 0.301521 MAX 0.319466 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24851.3 LDB: =============== DONE WITH MIGRATION ================ 24851.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43935000 WRITING COORDINATES TO RESTART FILE AT STEP 43935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43935000 329.253 335.118 -183.084 335.118 324.061 -250.981 -183.084 -250.981 365.781 GPRESSURE: 43935000 331.472 296.842 -1.35607 471.373 375.23 -169.036 -65.8599 -225.115 376.69 PRESSAVG: 43935000 2.47487 -21.1378 -1.53534 -21.1378 30.5051 -14.6019 -1.53534 -14.6019 -3.60316 GPRESSAVG: 43935000 4.18153 -21.3465 -2.44382 -20.9142 29.3715 -12.7005 -3.27636 -17.1134 -2.74734 TIMING: 43935000 CPU: 24849.9, 0.00891508/step Wall: 24849.9, 0.00891508/step, 15.0194 hours remaining, 3726.339844 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: 43935000 1848.0809 10326.9513 6872.0849 71.7930 -68032.6582 -434.3309 0.0000 0.0000 21851.9795 -27496.0995 308.8014 -49348.0789 -27327.6012 309.1582 339.6986 361.1305 310465.2617 9.7923 10.2686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43935000 PRESSURE: 43935500 412.633 193.033 7.15596 193.033 -171.001 -352.637 7.15596 -352.637 342.052 GPRESSURE: 43935500 401.632 154.838 124.341 138.202 -169.499 -465.015 48.4885 -144.607 411.565 PRESSAVG: 43935500 13.4778 49.1943 -1.97255 49.1943 -16.4028 -68.563 -1.97255 -68.563 8.92957 GPRESSAVG: 43935500 13.0791 48.4431 -2.59768 48.4511 -17.4661 -67.7445 -0.898669 -66.6985 9.26953 TIMING: 43935500 CPU: 24854.4, 0.00884909/step Wall: 24854.4, 0.00884909/step, 14.907 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43935500 1829.9799 10163.8109 6890.3028 73.3849 -67744.4395 -708.8981 0.0000 0.0000 22060.2300 -27435.6292 311.7442 -49495.8592 -27253.4846 309.2048 194.5613 214.5658 310238.8550 2.0015 1.6275 PRESSURE: 43936000 -244.213 112.976 -206.541 112.976 -47.5581 -58.7784 -206.541 -58.7784 684.894 GPRESSURE: 43936000 -205.416 295.807 -8.16137 109.944 -64.4848 -103.874 -145.479 131.375 659.865 PRESSAVG: 43936000 80.9359 24.7391 -13.297 24.7391 -6.55097 -52.9302 -13.297 -52.9302 -9.08892 GPRESSAVG: 43936000 79.8463 23.4671 -14.0574 24.4942 -8.98985 -52.0032 -15.522 -52.7743 -8.76213 TIMING: 43936000 CPU: 24858.8, 0.00890885/step Wall: 24858.8, 0.00890885/step, 15.0065 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43936000 1841.8512 10313.5987 6869.1588 77.6541 -67803.6411 -682.4684 0.0000 0.0000 21902.8327 -27481.0140 309.5200 -49383.8467 -27299.5782 309.6785 131.0411 129.9882 308845.6111 21.7653 20.6981 PRESSURE: 43936500 326.804 -112.796 -140.971 -112.796 -0.551998 14.7081 -140.971 14.7081 36.2575 GPRESSURE: 43936500 315.492 -137.384 -265.52 -37.0994 23.2534 82.7359 -89.1316 -230.573 59.5241 PRESSAVG: 43936500 -33.8743 64.6962 -0.464659 64.6962 -8.44632 44.9519 -0.464659 44.9519 -2.82817 GPRESSAVG: 43936500 -33.66 63.5174 -0.13687 64.1548 -5.94329 41.2239 -0.269051 44.5037 -2.7001 TIMING: 43936500 CPU: 24863.3, 0.00890877/step Wall: 24863.3, 0.00890877/step, 15.0051 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43936500 1879.0501 10332.0839 6875.4270 91.0065 -67878.1174 -660.0556 0.0000 0.0000 22171.3904 -27189.2151 313.3151 -49360.6055 -27023.7604 309.7983 120.8366 132.7566 310707.0103 -15.0496 -14.1011 LDB: ============= START OF LOAD BALANCING ============== 24865.2 LDB: ============== END OF LOAD BALANCING =============== 24865.2 LDB: =============== DONE WITH MIGRATION ================ 24865.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24865.6 LDB: Largest compute 100 load 0.037373 is 12.4% of average load 0.301195 LDB: Average compute 0.011353 is 3.8% of average load 0.301195 LDB: TIME 24865.6 LOAD: AVG 0.301195 MAX 0.320828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24865.6 LOAD: AVG 0.301195 MAX 0.320828 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24865.6 LOAD: AVG 0.301195 MAX 0.319068 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24865.6 LDB: =============== DONE WITH MIGRATION ================ 24865.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43937000 -238.782 148.739 166.706 148.739 -371.885 96.2003 166.706 96.2003 -144.898 GPRESSURE: 43937000 -182.236 60.3698 1.15404 22.1386 -327.069 27.7488 75.3614 33.3632 -176.997 PRESSAVG: 43937000 25.0123 42.3969 -43.8788 42.3969 12.3973 41.4409 -43.8788 41.4409 5.29984 GPRESSAVG: 43937000 24.2217 43.1825 -45.4301 41.0094 14.0898 41.8195 -46.3414 43.5333 5.3698 TIMING: 43937000 CPU: 24867.8, 0.00895662/step Wall: 24867.8, 0.00895662/step, 15.0844 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43937000 1792.1383 10237.8541 6867.7540 75.1025 -67572.5512 -809.5349 0.0000 0.0000 22016.6633 -27392.5738 311.1286 -49409.2371 -27233.1504 310.3038 -251.8549 -228.7671 310966.6651 14.2365 14.5604 PRESSURE: 43937500 211.298 47.7863 282.884 47.7863 -385.959 -30.5453 282.884 -30.5453 -282.966 GPRESSURE: 43937500 178.566 -50.1152 255.345 88.6196 -409.307 -64.4984 384.698 -182.552 -257.901 PRESSAVG: 43937500 -30.8167 20.4456 -20.8904 20.4456 12.604 7.40645 -20.8904 7.40645 18.0069 GPRESSAVG: 43937500 -31.0507 22.5435 -20.9153 22.5161 12.7016 6.7681 -21.8509 5.29763 17.6593 TIMING: 43937500 CPU: 24872.2, 0.00892712/step Wall: 24872.2, 0.00892712/step, 15.0335 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43937500 1843.7134 10305.9020 6906.8245 84.8864 -67540.8424 -782.3989 0.0000 0.0000 21838.4725 -27343.4426 308.6105 -49181.9151 -27173.9571 308.9834 -152.5422 -162.8811 311609.2023 -0.0686 -0.2299 PRESSURE: 43938000 168.132 -256.142 -42.2712 -256.142 197.055 152.728 -42.2712 152.728 -300.652 GPRESSURE: 43938000 24.6748 -228.67 -202.038 -263.843 285.666 66.4204 -67.4815 135.704 -183.261 PRESSAVG: 43938000 34.0086 66.5547 26.7162 66.5547 66.8006 51.6049 26.7162 51.6049 -28.7861 GPRESSAVG: 43938000 33.8837 66.6768 24.2989 65.3036 65.7903 49.9966 26.7155 54.6784 -29.9115 TIMING: 43938000 CPU: 24876.7, 0.00897926/step Wall: 24876.7, 0.00897926/step, 15.1201 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43938000 1879.9134 10452.0083 6966.2593 81.1665 -67755.2117 -740.4306 0.0000 0.0000 22087.9816 -27028.3132 312.1364 -49116.2948 -26854.7475 311.0386 21.5116 42.3601 311428.7024 24.0077 23.2542 LDB: ============= START OF LOAD BALANCING ============== 24879.5 LDB: ============== END OF LOAD BALANCING =============== 24879.5 LDB: =============== DONE WITH MIGRATION ================ 24879.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24879.9 LDB: Largest compute 280 load 0.041439 is 13.8% of average load 0.301301 LDB: Average compute 0.011363 is 3.8% of average load 0.301301 LDB: TIME 24879.9 LOAD: AVG 0.301301 MAX 0.324379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24879.9 LOAD: AVG 0.301301 MAX 0.324379 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24879.9 LOAD: AVG 0.301301 MAX 0.318298 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24879.9 LDB: =============== DONE WITH MIGRATION ================ 24879.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43938500 173.626 -288.808 121.159 -288.808 -300.914 -241.275 121.159 -241.275 -178.527 GPRESSURE: 43938500 44.8523 -307.554 209.542 -250.7 -201.852 -355.837 94.0189 -223.887 -102.811 PRESSAVG: 43938500 56.8496 54.5946 34.2013 54.5946 -44.5128 72.2503 34.2013 72.2503 8.1559 GPRESSAVG: 43938500 57.0621 55.1683 36.1582 52.7953 -44.8491 72.8368 33.1087 72.557 8.93781 TIMING: 43938500 CPU: 24881.2, 0.00891076/step Wall: 24881.2, 0.00891076/step, 15.0035 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43938500 1900.2117 10472.3583 6898.7659 77.5610 -67527.4658 -632.1188 0.0000 0.0000 22099.9445 -26710.7432 312.3055 -48810.6877 -26521.6073 312.7928 -101.9382 -86.6038 311566.2692 6.8309 7.0503 PRESSURE: 43939000 -215.196 249.721 -83.7257 249.721 -166.785 56.5163 -83.7257 56.5163 257.547 GPRESSURE: 43939000 -202.611 168.924 -90.5579 187.625 -70.8832 238.457 -25.2039 78.7487 195.594 PRESSAVG: 43939000 14.3145 6.79093 49.8453 6.79093 9.11356 27.7161 49.8453 27.7161 10.2066 GPRESSAVG: 43939000 15.7003 6.06661 48.031 10.5885 7.21383 27.983 52.8064 25.4454 9.90831 TIMING: 43939000 CPU: 24885.6, 0.00886754/step Wall: 24885.6, 0.00886754/step, 14.9295 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43939000 1887.1673 10420.0982 6909.7937 82.4818 -67860.8477 -287.8730 0.0000 0.0000 21897.7488 -26951.4308 309.4481 -48849.1796 -26780.6754 312.5727 -41.4779 -25.9667 313042.6035 11.2115 10.9408 PRESSURE: 43939500 -971.454 72.4551 76.1879 72.4551 150.94 292.732 76.1879 292.732 242.318 GPRESSURE: 43939500 -702.819 143.844 -10.7165 91.1075 19.5704 316.094 194.943 378.769 157.197 PRESSAVG: 43939500 -43.8123 -10.1389 -37.0982 -10.1389 42.0527 15.5438 -37.0982 15.5438 26.1739 GPRESSAVG: 43939500 -45.6638 -9.84262 -37.2707 -11.9422 42.316 15.2027 -36.3958 14.4711 24.238 TIMING: 43939500 CPU: 24890, 0.00882619/step Wall: 24890, 0.00882619/step, 14.8587 hours remaining, 3726.339844 MB of memory in use. ENERGY: 43939500 1917.8449 10235.1705 6917.1825 77.6616 -67566.1925 -658.9083 0.0000 0.0000 22191.9804 -26885.2611 313.6061 -49077.2414 -26707.4067 311.4318 -192.7322 -175.3505 312283.4283 8.1381 6.9634 LDB: ============= START OF LOAD BALANCING ============== 24893.7 LDB: ============== END OF LOAD BALANCING =============== 24893.7 LDB: =============== DONE WITH MIGRATION ================ 24893.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24894.1 LDB: Largest compute 93 load 0.037095 is 12.4% of average load 0.300224 LDB: Average compute 0.011295 is 3.8% of average load 0.300224 LDB: TIME 24894.1 LOAD: AVG 0.300224 MAX 0.329956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3726.34 MB LDB: TIME 24894.1 LOAD: AVG 0.300224 MAX 0.329956 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: TIME 24894.1 LOAD: AVG 0.300224 MAX 0.318031 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3726.34 MB LDB: ============== END OF LOAD BALANCING =============== 24894.1 LDB: =============== DONE WITH MIGRATION ================ 24894.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43940000 -71.9983 1.05246 -11.1718 1.05246 -172.764 -206.598 -11.1718 -206.598 330.26 GPRESSURE: 43940000 75.8214 -0.861874 -145.582 164.653 -219.213 -108.714 59.4441 -273.653 316.322 PRESSAVG: 43940000 8.36574 3.87678 -29.1109 3.87678 -24.8661 -71.9663 -29.1109 -71.9663 -19.8612 GPRESSAVG: 43940000 6.6152 3.43824 -30.2383 6.15542 -26.0528 -72.6978 -29.2884 -71.7407 -19.6539 TIMING: 43940000 CPU: 24894.5, 0.00889191/step Wall: 24894.5, 0.00889191/step, 14.968 hours remaining, 3732.339844 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: 43940000 1872.4531 10377.8676 6946.5194 96.1185 -67564.2498 -580.8431 0.0000 0.0000 22059.5320 -26792.6023 311.7344 -48852.1343 -26620.7979 311.6947 28.4992 57.6435 311674.7781 -12.1205 -13.0305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43940000 WRITING COORDINATES TO DCD FILE AT STEP 43940000 WRITING COORDINATES TO RESTART FILE AT STEP 43940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43940500 281.384 -13.2327 -249.101 -13.2327 -98.1064 -403.78 -249.101 -403.78 259.9 GPRESSURE: 43940500 190.974 -43.8119 -259.279 49.5803 59.5508 -216.1 -321.391 -211.188 117.565 PRESSAVG: 43940500 13.2969 35.0791 -56.8261 35.0791 -26.9392 73.8572 -56.8261 73.8572 -6.63375 GPRESSAVG: 43940500 13.0305 36.2227 -55.1036 31.5148 -25.4963 74.2286 -57.8075 70.8235 -6.37101 TIMING: 43940500 CPU: 24898.9, 0.00890512/step Wall: 24898.9, 0.00890512/step, 14.989 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43940500 1890.0271 10527.1673 6936.0865 79.0076 -67645.9321 -565.2535 0.0000 0.0000 22214.7435 -26564.1536 313.9278 -48778.8971 -26394.0610 312.2686 147.7260 122.6968 312030.5149 -6.7587 -6.2789 PRESSURE: 43941000 148.798 127.659 230.475 127.659 144.511 39.6723 230.475 39.6723 -778.654 GPRESSURE: 43941000 236.938 58.859 190.194 124.699 42.3611 84.4601 462.734 64.958 -735.441 PRESSAVG: 43941000 40.016 -10.3866 -66.4146 -10.3866 -69.8555 41.0929 -66.4146 41.0929 5.37423 GPRESSAVG: 43941000 39.5764 -8.9874 -66.1978 -8.53444 -70.5034 42.178 -65.3717 40.1196 5.19571 TIMING: 43941000 CPU: 24903.4, 0.00890479/step Wall: 24903.4, 0.00890479/step, 14.9872 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43941000 1910.2502 10272.0500 6905.0534 73.8345 -67283.0090 -847.6296 0.0000 0.0000 22074.4325 -26895.0180 311.9450 -48969.4505 -26720.4516 313.0782 -161.7819 -152.0475 310874.5500 -8.1551 -8.5771 LDB: ============= START OF LOAD BALANCING ============== 24908 LDB: ============== END OF LOAD BALANCING =============== 24908 LDB: =============== DONE WITH MIGRATION ================ 24908 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24908.3 LDB: Largest compute 280 load 0.039054 is 12.9% of average load 0.302398 LDB: Average compute 0.011377 is 3.8% of average load 0.302398 LDB: TIME 24908.3 LOAD: AVG 0.302398 MAX 0.329442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 24908.3 LOAD: AVG 0.302398 MAX 0.329442 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 24908.3 LOAD: AVG 0.302398 MAX 0.317998 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 24908.3 LDB: =============== DONE WITH MIGRATION ================ 24908.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43941500 -411.324 -170.295 234.337 -170.295 -657.467 71.22 234.337 71.22 -360.828 GPRESSURE: 43941500 -422.562 -186.762 301.81 -226.801 -475.529 48.9344 350.057 -203.416 -457.375 PRESSAVG: 43941500 88.4521 -9.30286 -13.369 -9.30286 -11.6073 -9.77556 -13.369 -9.77556 -3.29366 GPRESSAVG: 43941500 90.7311 -7.19166 -15.2294 -10.9852 -10.9461 -9.10329 -13.0934 -10.6888 -3.75462 TIMING: 43941500 CPU: 24907.8, 0.00891182/step Wall: 24907.8, 0.00891182/step, 14.9978 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43941500 1864.9693 10334.7135 6946.4840 85.7958 -67391.7959 -892.2182 0.0000 0.0000 21822.7597 -27229.2918 308.3884 -49052.0515 -27066.0484 310.2178 -476.5397 -451.8219 311856.2398 24.5171 25.3434 PRESSURE: 43942000 307.411 -119.846 -58.7339 -119.846 1545.42 -285.731 -58.7339 -285.731 271.669 GPRESSURE: 43942000 333.325 -161.488 -62.4025 -205.654 1400.2 -215.856 -197.407 -107.852 417.48 PRESSAVG: 43942000 -39.5622 -85.3387 -20.8805 -85.3387 11.9766 0.930069 -20.8805 0.930069 28.3043 GPRESSAVG: 43942000 -38.9594 -84.99 -20.3093 -86.6818 9.8361 2.89446 -21.1627 0.164266 27.3641 TIMING: 43942000 CPU: 24912.3, 0.00891451/step Wall: 24912.3, 0.00891451/step, 15.0011 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43942000 1858.6366 10281.2575 6837.0756 80.3741 -67955.8028 -410.5417 0.0000 0.0000 21991.6891 -27317.3117 310.7757 -49309.0008 -27151.2354 309.6229 708.1652 717.0014 309969.0069 0.2396 -0.5864 PRESSURE: 43942500 688.401 -75.5264 374.378 -75.5264 -120.219 62.4678 374.378 62.4678 -156.351 GPRESSURE: 43942500 786.15 -290.7 221.398 225.663 -107.124 81.0903 121.648 -15.2744 -218.89 PRESSAVG: 43942500 -98.8996 -62.2096 -19.9963 -62.2096 55.4112 42.5901 -19.9963 42.5901 -32.2554 GPRESSAVG: 43942500 -98.6255 -61.8503 -21.1733 -62.4218 57.0957 42.4318 -21.4339 40.5015 -31.1311 TIMING: 43942500 CPU: 24916.7, 0.00889984/step Wall: 24916.7, 0.00889984/step, 14.9752 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43942500 1837.2139 10340.7771 6862.1145 82.9982 -67782.1019 -654.3510 0.0000 0.0000 21818.9859 -27494.3633 308.3351 -49313.3492 -27333.9834 309.3070 137.2773 153.3786 309630.2730 -25.2479 -24.2203 LDB: ============= START OF LOAD BALANCING ============== 24922.2 LDB: ============== END OF LOAD BALANCING =============== 24922.2 LDB: =============== DONE WITH MIGRATION ================ 24922.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24922.6 LDB: Largest compute 2500 load 0.037659 is 12.5% of average load 0.301583 LDB: Average compute 0.011370 is 3.8% of average load 0.301583 LDB: TIME 24922.6 LOAD: AVG 0.301583 MAX 0.329987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 24922.6 LOAD: AVG 0.301583 MAX 0.329987 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 24922.6 LOAD: AVG 0.301583 MAX 0.319196 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 24922.6 LDB: =============== DONE WITH MIGRATION ================ 24922.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43943000 -197.02 -193.334 -252.503 -193.334 -321.799 -131.42 -252.503 -131.42 -60.947 GPRESSURE: 43943000 -106.345 -140.158 -29.5129 -75.9408 -258.188 -23.5095 -60.7036 -197.854 -168.871 PRESSAVG: 43943000 -11.838 -2.82832 60.2581 -2.82832 -6.10472 26.39 60.2581 26.39 29.6506 GPRESSAVG: 43943000 -11.8482 -2.84383 63.1166 -6.87331 -6.44265 25.9672 60.5224 25.9946 29.9787 TIMING: 43943000 CPU: 24921.2, 0.00897762/step Wall: 24921.2, 0.00897762/step, 15.1048 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43943000 1887.1526 10339.7306 6941.4128 76.8699 -67863.0290 -669.7951 0.0000 0.0000 22011.5702 -27276.0882 311.0566 -49287.6583 -27109.0320 309.2499 -193.2553 -177.8015 310648.8304 3.9026 3.8960 PRESSURE: 43943500 597.092 88.7278 183.432 88.7278 293.482 -143.959 183.432 -143.959 232.74 GPRESSURE: 43943500 470.79 118.915 217.816 90.1635 341.419 -255.378 169.803 -46.7659 374.835 PRESSAVG: 43943500 82.2593 12.2465 68.694 12.2465 -58.7661 40.0365 68.694 40.0365 14.832 GPRESSAVG: 43943500 81.9085 8.5785 69.0982 12.831 -59.8478 41.6064 71.3513 39.7704 12.9348 TIMING: 43943500 CPU: 24925.6, 0.00886565/step Wall: 24925.6, 0.00886565/step, 14.9152 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43943500 1919.0238 10283.5759 6878.1122 82.8134 -67773.3781 -686.5149 0.0000 0.0000 21855.4269 -27440.9408 308.8501 -49296.3677 -27269.7022 310.2143 374.4377 395.6813 311312.8014 12.7751 11.6651 PRESSURE: 43944000 119.719 -109.213 -106.112 -109.213 488.588 -505.486 -106.112 -505.486 147.46 GPRESSURE: 43944000 153.233 -273.369 -172.472 -178.866 403.641 -576.749 -45.9928 -454.706 270.518 PRESSAVG: 43944000 19.1106 36.9815 -32.5084 36.9815 12.3979 24.3347 -32.5084 24.3347 -22.667 GPRESSAVG: 43944000 19.6043 37.4828 -32.3631 36.3893 10.237 23.4926 -33.009 24.4574 -21.9421 TIMING: 43944000 CPU: 24930.1, 0.00887498/step Wall: 24930.1, 0.00887498/step, 14.9297 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43944000 1855.6824 10291.7049 6915.5379 74.0109 -67725.4328 -634.2737 0.0000 0.0000 21985.6910 -27237.0795 310.6909 -49222.7705 -27062.3123 310.2109 251.9222 275.7976 311729.5355 2.9472 2.6331 PRESSURE: 43944500 -88.6411 160.831 29.7855 160.831 110.086 -105.761 29.7855 -105.761 -3.31675 GPRESSURE: 43944500 -95.8609 31.6613 82.6982 6.31007 108.771 -110.376 -137.447 -109.34 43.6389 PRESSAVG: 43944500 27.5256 36.3073 -28.8759 36.3073 -16.8472 -11.6626 -28.8759 -11.6626 29.0894 GPRESSAVG: 43944500 26.1559 33.625 -29.3524 35.5692 -16.3721 -10.9789 -29.937 -13.4242 28.2119 TIMING: 43944500 CPU: 24934.5, 0.00889442/step Wall: 24934.5, 0.00889442/step, 14.9612 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43944500 1887.9071 10507.7923 6874.0910 88.5957 -68130.3531 -368.7091 0.0000 0.0000 21864.5647 -27276.1114 308.9792 -49140.6761 -27096.1678 310.5085 6.0426 18.8496 311695.8480 13.2559 12.6652 LDB: ============= START OF LOAD BALANCING ============== 24936.5 LDB: ============== END OF LOAD BALANCING =============== 24936.5 LDB: =============== DONE WITH MIGRATION ================ 24936.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24936.8 LDB: Largest compute 280 load 0.039885 is 13.3% of average load 0.300705 LDB: Average compute 0.011328 is 3.8% of average load 0.300705 LDB: TIME 24936.8 LOAD: AVG 0.300705 MAX 0.326911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 24936.8 LOAD: AVG 0.300705 MAX 0.326911 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 24936.8 LOAD: AVG 0.300705 MAX 0.318223 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 24936.8 LDB: =============== DONE WITH MIGRATION ================ 24936.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43945000 WRITING COORDINATES TO RESTART FILE AT STEP 43945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43945000 332.111 283.732 37.3667 283.732 -57.3746 19.2313 37.3667 19.2313 -89.9834 GPRESSURE: 43945000 336.214 252.397 -97.0052 118.187 47.7466 199.135 -169.172 -142.04 -119.908 PRESSAVG: 43945000 29.9174 -25.2144 59.6046 -25.2144 -60.9842 -35.9312 59.6046 -35.9312 4.72475 GPRESSAVG: 43945000 30.4004 -22.7138 58.9539 -24.0195 -60.7447 -33.794 57.2798 -34.517 3.47774 TIMING: 43945000 CPU: 24939, 0.00893101/step Wall: 24939, 0.00893101/step, 15.0215 hours remaining, 3732.339844 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: 43945000 1921.0455 10279.9001 6921.1777 83.3796 -68119.6483 -254.2846 0.0000 0.0000 22005.7839 -27162.6462 310.9748 -49168.4301 -26987.2907 310.7192 61.5844 88.0176 312035.9474 -8.7807 -8.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43945000 PRESSURE: 43945500 565.322 -177.656 -575.79 -177.656 20.9295 -161.914 -575.79 -161.914 -19.9328 GPRESSURE: 43945500 521.681 -198.308 -552.487 -360.849 59.2067 -137.502 -579.801 -24.1481 15.7596 PRESSAVG: 43945500 17.452 39.7065 -82.7871 39.7065 -35.4014 5.9747 -82.7871 5.9747 -19.8971 GPRESSAVG: 43945500 17.1965 38.202 -84.0068 40.158 -36.2561 5.7395 -82.8545 6.12196 -18.1265 TIMING: 43945500 CPU: 24943.4, 0.00890847/step Wall: 24943.4, 0.00890847/step, 14.9823 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43945500 1844.9676 10295.9319 6907.7533 83.6153 -67767.2372 -414.4293 0.0000 0.0000 21800.0019 -27249.3965 308.0668 -49049.3984 -27087.4556 310.6892 188.7729 198.8825 311291.0692 -12.6155 -12.3954 PRESSURE: 43946000 200.638 -135.058 1.03513 -135.058 117.264 -245.774 1.03513 -245.774 31.9598 GPRESSURE: 43946000 123.681 -73.984 30.3039 -182.236 309.846 -206.25 -91.7424 -116.773 -62.3469 PRESSAVG: 43946000 25.752 21.8288 -34.9353 21.8288 -66.294 -25.949 -34.9353 -25.949 4.83311 GPRESSAVG: 43946000 26.0074 23.5453 -33.7764 23.8054 -68.4834 -25.3952 -33.0483 -26.0557 7.70004 TIMING: 43946000 CPU: 24947.9, 0.00884896/step Wall: 24947.9, 0.00884896/step, 14.881 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43946000 1878.8847 10362.8882 6917.0458 81.9811 -67781.6137 -493.5009 0.0000 0.0000 21839.5749 -27194.7397 308.6261 -49034.3146 -27026.8627 309.3993 116.6205 123.7266 311861.7792 -11.9030 -11.5920 LDB: ============= START OF LOAD BALANCING ============== 24950.7 LDB: ============== END OF LOAD BALANCING =============== 24950.7 LDB: =============== DONE WITH MIGRATION ================ 24950.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24951.1 LDB: Largest compute 104 load 0.035637 is 11.8% of average load 0.300968 LDB: Average compute 0.011299 is 3.8% of average load 0.300968 LDB: TIME 24951.1 LOAD: AVG 0.300968 MAX 0.325632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 24951.1 LOAD: AVG 0.300968 MAX 0.325632 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 24951.1 LOAD: AVG 0.300968 MAX 0.318922 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 24951.1 LDB: =============== DONE WITH MIGRATION ================ 24951.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43946500 -150.038 -144.691 -112.792 -144.691 -523.126 144.944 -112.792 144.944 -46.789 GPRESSURE: 43946500 -205.108 -302.106 -100.242 -25.7734 -388.665 204.794 -22.1549 34.1135 -65.1148 PRESSAVG: 43946500 -35.4828 39.0703 11.4151 39.0703 -24.1129 -12.4853 11.4151 -12.4853 4.30066 GPRESSAVG: 43946500 -34.6117 40.054 10.8574 40.4915 -24.1388 -14.843 11.4349 -12.7847 1.82226 TIMING: 43946500 CPU: 24952.3, 0.00888427/step Wall: 24952.3, 0.00888426/step, 14.9391 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43946500 1899.2151 10455.7270 6923.4706 88.3651 -67526.8979 -795.3846 0.0000 0.0000 21953.8819 -27001.6227 310.2414 -48955.5047 -26834.9312 310.5141 -239.9844 -219.6291 311382.2796 -18.4317 -18.9761 PRESSURE: 43947000 -396.175 -310.911 -109.182 -310.911 319.441 108.246 -109.182 108.246 -688.253 GPRESSURE: 43947000 -365.312 -163.778 -96.8256 -263.485 342.011 138.56 -91.4981 -46.8135 -708.849 PRESSAVG: 43947000 -2.04893 3.46501 -19.5788 3.46501 -25.3351 2.52047 -19.5788 2.52047 -51.1604 GPRESSAVG: 43947000 -2.55901 2.11623 -19.3885 4.44802 -26.7446 4.08877 -19.4433 0.473102 -53.6234 TIMING: 43947000 CPU: 24956.8, 0.00895832/step Wall: 24956.8, 0.00895832/step, 15.0624 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43947000 1868.7046 10278.2287 6852.7021 89.5020 -67781.8464 -521.0766 0.0000 0.0000 22264.5868 -26949.1987 314.6321 -49213.7855 -26772.3753 311.3358 -254.9956 -244.0499 312247.1110 -26.1815 -27.6423 PRESSURE: 43947500 -414.206 -71.0933 -412.907 -71.0933 -432.674 78.2483 -412.907 78.2483 761.213 GPRESSURE: 43947500 -221.061 9.18774 -602.372 22.6145 -443.94 231.157 -169.21 -16.5745 722.018 PRESSAVG: 43947500 18.7757 69.6485 66.0067 69.6485 -11.6212 32.2541 66.0067 32.2541 17.0243 GPRESSAVG: 43947500 19.4996 73.7166 62.5742 71.2826 -11.2476 30.6923 66.6017 33.2054 16.3461 TIMING: 43947500 CPU: 24961.3, 0.00893528/step Wall: 24961.3, 0.00893528/step, 15.0224 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43947500 1855.8748 10321.6174 6920.6688 88.6373 -67759.9799 -540.1585 0.0000 0.0000 22335.3239 -26778.0164 315.6317 -49113.3402 -26611.9465 312.7705 -28.5557 19.0056 311680.0285 8.0596 8.1994 LDB: ============= START OF LOAD BALANCING ============== 24965 LDB: ============== END OF LOAD BALANCING =============== 24965 LDB: =============== DONE WITH MIGRATION ================ 24965 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24965.3 LDB: Largest compute 2520 load 0.038560 is 12.8% of average load 0.300354 LDB: Average compute 0.011321 is 3.8% of average load 0.300354 LDB: TIME 24965.3 LOAD: AVG 0.300354 MAX 0.32144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 24965.3 LOAD: AVG 0.300354 MAX 0.32144 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 24965.3 LOAD: AVG 0.300354 MAX 0.317584 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 24965.3 LDB: =============== DONE WITH MIGRATION ================ 24965.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43948000 413.941 -19.8947 43.2956 -19.8947 670.523 -141.828 43.2956 -141.828 742.755 GPRESSURE: 43948000 233.959 20.8362 28.8826 -298.228 901.078 -29.391 153.495 -122.195 845.97 PRESSAVG: 43948000 13.6965 51.0235 25.2391 51.0235 -35.8547 -5.52877 25.2391 -5.52877 -6.83874 GPRESSAVG: 43948000 11.0863 52.6494 26.4403 48.876 -36.3792 -4.29166 23.9957 -6.92066 -7.01004 TIMING: 43948000 CPU: 24965.7, 0.00886669/step Wall: 24965.7, 0.0088667/step, 14.9059 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43948000 1920.0011 10373.2754 6874.0721 81.9692 -67767.9807 -362.9112 0.0000 0.0000 21988.9076 -26892.6665 310.7364 -48881.5741 -26726.0770 312.1632 609.0730 660.3354 311417.2446 -9.6657 -10.7677 PRESSURE: 43948500 44.8969 -257.642 -178.389 -257.642 89.1885 -618.112 -178.389 -618.112 170.344 GPRESSURE: 43948500 -73.2555 -90.6217 -186.23 -200.845 338.74 -586.269 -193.953 -351.554 93.0358 PRESSAVG: 43948500 -8.02025 66.936 35.3431 66.936 -10.7414 12.3387 35.3431 12.3387 26.8019 GPRESSAVG: 43948500 -7.19412 66.6209 36.4049 68.0125 -12.6029 14.1387 35.9035 11.795 27.2412 TIMING: 43948500 CPU: 24970.1, 0.00883472/step Wall: 24970.1, 0.00883472/step, 14.8509 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43948500 1785.6722 10408.7763 6857.7336 88.3913 -67498.5997 -535.4646 0.0000 0.0000 21978.3481 -26915.1427 310.5871 -48893.4908 -26732.0476 311.4151 101.4764 119.5068 312902.2339 2.6801 2.4814 PRESSURE: 43949000 569.871 321.198 145.331 321.198 72.74 -35.3307 145.331 -35.3307 -675.59 GPRESSURE: 43949000 475.093 458.862 129.411 156.74 79.7784 2.25235 141.253 -207.065 -502.561 PRESSAVG: 43949000 -10.7086 66.2114 10.1709 66.2114 -17.7924 -11.3487 10.1709 -11.3487 -8.23293 GPRESSAVG: 43949000 -12.7503 65.8294 10.1611 65.2928 -18.6543 -12.5913 9.60712 -11.5446 -8.94513 TIMING: 43949000 CPU: 24974.6, 0.00891042/step Wall: 24974.6, 0.00891042/step, 14.9769 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43949000 1890.2104 10376.6573 6899.0203 66.3608 -67851.4946 -351.4929 0.0000 0.0000 21962.6047 -27008.1340 310.3647 -48970.7387 -26838.1328 311.0985 -10.9930 17.4367 312936.6806 -12.2446 -13.4499 LDB: ============= START OF LOAD BALANCING ============== 24979.2 LDB: ============== END OF LOAD BALANCING =============== 24979.2 LDB: =============== DONE WITH MIGRATION ================ 24979.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24979.5 LDB: Largest compute 2520 load 0.039446 is 13.1% of average load 0.300057 LDB: Average compute 0.011345 is 3.8% of average load 0.300057 LDB: TIME 24979.5 LOAD: AVG 0.300057 MAX 0.325729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 24979.5 LOAD: AVG 0.300057 MAX 0.325729 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 24979.6 LOAD: AVG 0.300057 MAX 0.317898 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 24979.6 LDB: =============== DONE WITH MIGRATION ================ 24979.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43949500 -92.9462 -49.0298 -340.655 -49.0298 -330.231 -280.005 -340.655 -280.005 29.1914 GPRESSURE: 43949500 43.1522 -4.841 -448.904 21.0994 -428.19 -153.105 -137.439 -178.664 85.8827 PRESSAVG: 43949500 73.9102 41.0355 86.5514 41.0355 -43.3293 66.6364 86.5514 66.6364 -12.4629 GPRESSAVG: 43949500 75.928 40.766 87.8504 40.2131 -44.1145 67.3783 85.7176 67.3664 -13.3223 TIMING: 43949500 CPU: 24979, 0.00893411/step Wall: 24979, 0.00893411/step, 15.0155 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43949500 1874.1577 10422.0993 6904.3588 84.4213 -67607.0214 -714.8832 0.0000 0.0000 21747.6588 -27289.2088 307.3271 -49036.8676 -27121.7052 310.8793 -131.3286 -99.7185 310908.8737 6.0393 6.1637 WRITING COORDINATES TO DCD FILE AT STEP 43950000 WRITING COORDINATES TO RESTART FILE AT STEP 43950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43950000 141.238 115.713 120.968 115.713 -454.409 330.56 120.968 330.56 325.473 GPRESSURE: 43950000 226.697 376.967 275.997 104.461 -422.265 484.282 209.347 220.434 360.594 PRESSAVG: 43950000 72.736 103.371 -33.1677 103.371 -56.1218 -76.7194 -33.1677 -76.7194 10.4739 GPRESSAVG: 43950000 71.5618 103.051 -33.078 99.9292 -56.7454 -77.9331 -34.03 -76.0295 10.3168 TIMING: 43950000 CPU: 24983.6, 0.0091886/step Wall: 24983.6, 0.0091886/step, 15.4419 hours remaining, 3732.339844 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: 43950000 1897.2943 10456.2612 6913.3269 83.2629 -67747.8161 -527.1966 0.0000 0.0000 21700.8814 -27223.9861 306.6661 -48924.8675 -27063.2081 309.6107 4.1008 55.0083 310150.9732 9.0293 8.3777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43950000 PRESSURE: 43950500 699.723 9.38357 -183.674 9.38357 325.701 66.5336 -183.674 66.5336 335.919 GPRESSURE: 43950500 598.486 176.94 -22.2824 -70.3482 499.075 -42.7255 -142.427 139.423 407.674 PRESSAVG: 43950500 20.317 42.4552 17.577 42.4552 -6.64765 -20.1079 17.577 -20.1079 36.3649 GPRESSAVG: 43950500 18.1493 43.1165 18.7152 44.674 -5.96555 -21.2025 16.6988 -19.4814 36.615 TIMING: 43950500 CPU: 24988.1, 0.00891774/step Wall: 24988.1, 0.00891774/step, 14.9855 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43950500 1843.2045 10396.7106 6903.6633 77.5915 -68091.3696 -480.7692 0.0000 0.0000 21971.6040 -27379.3648 310.4918 -49350.9689 -27203.2374 309.7411 453.7810 501.7451 311118.5063 16.6781 16.2662 LDB: ============= START OF LOAD BALANCING ============== 24993.6 LDB: ============== END OF LOAD BALANCING =============== 24993.6 LDB: =============== DONE WITH MIGRATION ================ 24993.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 24994 LDB: Largest compute 2530 load 0.036326 is 12.0% of average load 0.301583 LDB: Average compute 0.011376 is 3.8% of average load 0.301583 LDB: TIME 24994 LOAD: AVG 0.301583 MAX 0.327722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 24994 LOAD: AVG 0.301583 MAX 0.327722 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 24994 LOAD: AVG 0.301583 MAX 0.319257 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 24994 LDB: =============== DONE WITH MIGRATION ================ 24994 Info: useSync: 1 useProxySync: 0 PRESSURE: 43951000 300.162 -238.108 118.7 -238.108 277.953 401.517 118.7 401.517 -19.99 GPRESSURE: 43951000 345.244 -126.023 67.4875 -304.875 286.301 334.725 100.188 392.119 9.52196 PRESSAVG: 43951000 66.1447 19.8827 46.3588 19.8827 57.7441 -43.4991 46.3588 -43.4991 -2.19137 GPRESSAVG: 43951000 64.8974 20.6782 44.3435 21.4148 57.8179 -45.0478 46.96 -41.2664 -3.06595 TIMING: 43951000 CPU: 24992.6, 0.0089579/step Wall: 24992.6, 0.00895791/step, 15.0518 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43951000 1876.2051 10402.4912 6949.6562 88.2851 -68034.5821 -525.9793 0.0000 0.0000 21952.4324 -27291.4915 310.2209 -49243.9239 -27112.4442 310.4912 186.0418 213.6892 310401.7145 40.5658 39.8831 PRESSURE: 43951500 141.105 183.009 86.4347 183.009 277.34 182.686 86.4347 182.686 -448.229 GPRESSURE: 43951500 246.987 71.7916 11.7201 356.175 333.698 147.436 203.611 -18.4914 -597.69 PRESSAVG: 43951500 44.5695 69.5757 32.9821 69.5757 -28.4309 28.9985 32.9821 28.9985 15.1413 GPRESSAVG: 43951500 44.5191 70.8365 35.0045 68.1123 -29.1419 30.9638 31.0457 28.4351 15.7548 TIMING: 43951500 CPU: 24997, 0.00891989/step Wall: 24997, 0.00891989/step, 14.9867 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43951500 1937.2702 10402.2718 6841.5470 82.0134 -67491.7981 -864.0554 0.0000 0.0000 22056.3914 -27036.3597 311.6900 -49092.7510 -26862.3960 310.4956 -9.9282 -5.6684 311098.0111 10.4266 10.3773 PRESSURE: 43952000 429.352 -177.733 -316.113 -177.733 445.553 155.035 -316.113 155.035 885.661 GPRESSURE: 43952000 448.783 -218.384 -406.811 -181.423 405.845 254.233 -225.435 69.7482 938.096 PRESSAVG: 43952000 72.4002 43.6153 21.1592 43.6153 4.12255 66.075 21.1592 66.075 13.0631 GPRESSAVG: 43952000 71.2974 44.1271 18.6753 44.9996 4.63418 66.8126 20.0486 67.0235 14.5073 TIMING: 43952000 CPU: 25001.5, 0.00895817/step Wall: 25001.5, 0.00895817/step, 15.0497 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43952000 1875.0597 10368.6988 6910.0593 75.6656 -67634.8386 -532.8592 0.0000 0.0000 21960.9111 -26977.3033 310.3407 -48938.2145 -26805.0561 311.2011 586.8552 597.5749 311070.0123 29.8620 30.1463 PRESSURE: 43952500 -264.37 -13.2732 90.5663 -13.2732 421.972 156.353 90.5663 156.353 -33.6855 GPRESSURE: 43952500 -104.722 -3.39892 43.513 142.397 174.93 216.014 30.3039 -60.6154 39.0934 PRESSAVG: 43952500 50.6244 -49.1148 34.8036 -49.1148 -12.4491 26.8714 34.8036 26.8714 -1.22197 GPRESSAVG: 43952500 51.7362 -49.0392 33.5322 -47.0563 -12.6728 26.8238 35.9507 27.5531 -1.99383 TIMING: 43952500 CPU: 25005.9, 0.00888435/step Wall: 25005.9, 0.00888435/step, 14.9245 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43952500 1885.3247 10344.7194 6904.2525 73.8263 -67779.7160 -658.9194 0.0000 0.0000 21840.6863 -27389.8262 308.6418 -49230.5125 -27227.8793 310.9034 41.3053 36.4337 311471.5496 12.3178 12.3565 LDB: ============= START OF LOAD BALANCING ============== 25007.9 LDB: ============== END OF LOAD BALANCING =============== 25007.9 LDB: =============== DONE WITH MIGRATION ================ 25007.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25008.3 LDB: Largest compute 98 load 0.037743 is 12.6% of average load 0.300683 LDB: Average compute 0.011307 is 3.8% of average load 0.300683 LDB: TIME 25008.3 LOAD: AVG 0.300683 MAX 0.327505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25008.3 LOAD: AVG 0.300683 MAX 0.327505 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25008.3 LOAD: AVG 0.300683 MAX 0.31807 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25008.3 LDB: =============== DONE WITH MIGRATION ================ 25008.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43953000 136.644 32.8665 417.792 32.8665 -427.125 -192.202 417.792 -192.202 309.648 GPRESSURE: 43953000 134.461 -160.613 421.465 125.34 -285.401 -135.596 264.692 -172.441 243.781 PRESSAVG: 43953000 26.7105 15.104 16.3404 15.104 -38.6239 26.1315 16.3404 26.1315 26.6964 GPRESSAVG: 43953000 26.7357 14.5541 16.6803 16.3309 -38.417 26.6438 14.9872 27.4096 27.2266 TIMING: 43953000 CPU: 25010.4, 0.00891496/step Wall: 25010.4, 0.00891496/step, 14.9747 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43953000 1837.6790 10284.2299 6821.0822 69.9100 -67680.1320 -698.7142 0.0000 0.0000 22118.7768 -27247.1684 312.5716 -49365.9452 -27065.4846 310.0268 6.3892 30.9467 310243.1441 4.9277 5.1818 PRESSURE: 43953500 -45.0066 -100.76 -283.419 -100.76 -463.222 -78.7164 -283.419 -78.7164 -374.677 GPRESSURE: 43953500 -34.2191 -129.735 -96.257 -130.771 -307.173 -196.644 -218.183 -213.965 -383.502 PRESSAVG: 43953500 10.2223 -39.8086 14.2229 -39.8086 -2.68674 16.6936 14.2229 16.6936 24.3963 GPRESSAVG: 43953500 9.64638 -38.8891 16.1856 -40.1637 -0.313932 16.3698 13.5311 16.9121 23.2809 TIMING: 43953500 CPU: 25014.9, 0.00896837/step Wall: 25014.9, 0.00896837/step, 15.0631 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43953500 1882.4401 10436.4837 6879.4163 81.2628 -67567.7044 -732.6936 0.0000 0.0000 21813.0682 -27207.7269 308.2515 -49020.7951 -27035.6725 310.5971 -294.3019 -241.6312 311674.1522 10.6440 10.8711 PRESSURE: 43954000 355.815 514.225 -48.3855 514.225 -74.9927 -5.77236 -48.3855 -5.77236 -81.9047 GPRESSURE: 43954000 268.446 446.655 -107.871 363.47 -110.452 25.1031 -12.9711 236.452 44.704 PRESSAVG: 43954000 -89.543 6.05733 -16.5501 6.05733 21.1075 -48.1785 -16.5501 -48.1785 -8.75046 GPRESSAVG: 43954000 -87.931 6.41216 -15.3169 5.9354 21.7 -45.8363 -17.8374 -47.9768 -7.34214 TIMING: 43954000 CPU: 25019.3, 0.00888421/step Wall: 25019.3, 0.00888421/step, 14.9205 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43954000 1844.9567 10474.8091 6871.7054 79.7078 -67355.9269 -949.8466 0.0000 0.0000 21879.3758 -27155.2188 309.1885 -49034.5946 -26991.4862 310.8709 66.3058 67.5661 310158.1035 -25.7287 -24.5244 LDB: ============= START OF LOAD BALANCING ============== 25022.2 LDB: ============== END OF LOAD BALANCING =============== 25022.2 LDB: =============== DONE WITH MIGRATION ================ 25022.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25022.5 LDB: Largest compute 2521 load 0.039300 is 13.0% of average load 0.302793 LDB: Average compute 0.011406 is 3.8% of average load 0.302793 LDB: TIME 25022.5 LOAD: AVG 0.302793 MAX 0.325791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25022.5 LOAD: AVG 0.302793 MAX 0.325791 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25022.5 LOAD: AVG 0.302793 MAX 0.320354 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25022.5 LDB: =============== DONE WITH MIGRATION ================ 25022.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43954500 19.0612 18.2995 -135.075 18.2995 188.962 135.971 -135.075 135.971 116.499 GPRESSURE: 43954500 -40.369 106.484 -111.588 -142.728 228.275 53.9141 -192.745 -10.45 97.9586 PRESSAVG: 43954500 43.0525 -12.5862 33.7214 -12.5862 -7.41568 -44.6228 33.7214 -44.6228 -6.86524 GPRESSAVG: 43954500 41.6442 -13.1223 31.9906 -13.8856 -7.62094 -47.5837 33.0328 -44.5326 -5.39789 TIMING: 43954500 CPU: 25023.8, 0.00892512/step Wall: 25023.8, 0.00892511/step, 14.988 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43954500 1920.1357 10426.3204 6876.8653 95.7345 -67778.8145 -585.9965 0.0000 0.0000 21848.7240 -27197.0312 308.7554 -49045.7552 -27026.3127 310.9163 108.1738 95.2881 310289.8255 9.5905 9.5418 WRITING COORDINATES TO DCD FILE AT STEP 43955000 WRITING COORDINATES TO RESTART FILE AT STEP 43955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43955000 90.7377 -69.1872 -22.427 -69.1872 -329.627 -287.321 -22.427 -287.321 -254.135 GPRESSURE: 43955000 205.928 -163.303 32.5672 -141 -338.397 -82.9971 -76.5049 -272.023 -331.86 PRESSAVG: 43955000 33.2373 -62.3039 5.29952 -62.3039 -32.1567 -15.2469 5.29952 -15.2469 -23.2888 GPRESSAVG: 43955000 33.5609 -61.2238 5.4568 -60.9928 -30.9196 -14.7209 3.15475 -16.2033 -24.2012 TIMING: 43955000 CPU: 25028.3, 0.00895329/step Wall: 25028.3, 0.00895329/step, 15.0341 hours remaining, 3732.339844 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: 43955000 1856.5608 10330.4381 6884.3791 81.0057 -67691.8216 -646.6350 0.0000 0.0000 21983.7522 -27202.3205 310.6635 -49186.0728 -27036.7176 310.6446 -164.3415 -154.7765 311215.4060 -7.4027 -7.1866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43955000 PRESSURE: 43955500 -618.946 -196.526 -169.374 -196.526 -80.9691 -8.20708 -169.374 -8.20708 604.769 GPRESSURE: 43955500 -532.482 -182.067 -209.373 -98.2229 53.4121 -31.7008 -249.309 76.3434 454.887 PRESSAVG: 43955500 66.8072 -32.1505 31.2381 -32.1505 -11.8915 -40.5025 31.2381 -40.5025 3.54127 GPRESSAVG: 43955500 67.0112 -33.3526 30.8424 -30.9104 -10.0508 -39.2753 31.8743 -39.4357 1.92642 TIMING: 43955500 CPU: 25032.7, 0.00894252/step Wall: 25032.7, 0.00894252/step, 15.0147 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43955500 1864.8572 10292.8930 6843.8673 83.7303 -67506.3040 -753.9383 0.0000 0.0000 22051.9718 -27122.9228 311.6275 -49174.8945 -26949.8706 310.8011 -31.7151 -8.0612 311775.7152 19.4856 19.6289 LDB: ============= START OF LOAD BALANCING ============== 25036.5 LDB: ============== END OF LOAD BALANCING =============== 25036.5 LDB: =============== DONE WITH MIGRATION ================ 25036.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25036.8 LDB: Largest compute 2520 load 0.039090 is 13.0% of average load 0.301203 LDB: Average compute 0.011369 is 3.8% of average load 0.301203 LDB: TIME 25036.9 LOAD: AVG 0.301203 MAX 0.32452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25036.9 LOAD: AVG 0.301203 MAX 0.32452 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25036.9 LOAD: AVG 0.301203 MAX 0.317734 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25036.9 LDB: =============== DONE WITH MIGRATION ================ 25036.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43956000 48.693 -240.594 -69.2716 -240.594 261.102 237.833 -69.2716 237.833 -447.004 GPRESSURE: 43956000 -139.762 -191.717 -25.7786 -146.686 446.268 235.82 -159.332 302.158 -397.21 PRESSAVG: 43956000 -40.6424 -31.7259 13.9038 -31.7259 -11.6803 -11.8007 13.9038 -11.8007 23.4211 GPRESSAVG: 43956000 -39.278 -31.0155 14.9554 -33.1107 -10.7826 -9.62915 14.7168 -13.6979 21.9786 TIMING: 43956000 CPU: 25037.2, 0.00896084/step Wall: 25037.2, 0.00896084/step, 15.0443 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43956000 1918.4560 10246.7216 6885.4782 87.3150 -67491.5888 -675.5421 0.0000 0.0000 21954.1020 -27075.0580 310.2445 -49029.1600 -26903.7219 310.3034 -45.7363 -30.2347 311701.3732 -9.6339 -9.3607 PRESSURE: 43956500 289.818 -206.173 -320.64 -206.173 291.23 -1.80991 -320.64 -1.80991 606.722 GPRESSURE: 43956500 336.801 -339.954 -294.787 -263.363 260.378 137.607 -122.769 -66.8528 662.661 PRESSAVG: 43956500 -95.4638 -0.912206 12.45 -0.912206 65.3695 44.6318 12.45 44.6318 -1.19273 GPRESSAVG: 43956500 -96.0946 -0.81097 12.385 -2.16485 64.4677 44.1734 12.7638 44.4856 0.00762712 TIMING: 43956500 CPU: 25041.7, 0.00892202/step Wall: 25041.7, 0.00892202/step, 14.9778 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43956500 1823.4661 10346.5092 6854.6216 86.8908 -67839.2966 -514.1612 0.0000 0.0000 22035.6835 -27206.2865 311.3974 -49241.9700 -27037.7105 310.3088 395.9233 419.9467 311361.9939 -10.4290 -10.5398 PRESSURE: 43957000 -157.54 -24.4547 20.6742 -24.4547 204.438 150.372 20.6742 150.372 -171.954 GPRESSURE: 43957000 -170.733 -78.4291 59.6525 -204.76 312.596 199.838 -247.241 162.667 -133.942 PRESSAVG: 43957000 -3.27411 16.9034 -94.6297 16.9034 -56.4892 -30.9946 -94.6297 -30.9946 -3.3356 GPRESSAVG: 43957000 -2.57554 16.3277 -95.7658 19.3459 -57.1641 -31.2498 -95.9535 -31.4673 -3.68737 TIMING: 43957000 CPU: 25046.1, 0.00882038/step Wall: 25046.1, 0.00882038/step, 14.806 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43957000 1891.9414 10384.2239 6861.5224 84.4851 -67844.3638 -541.4863 0.0000 0.0000 22134.2581 -27029.4193 312.7904 -49163.6774 -26860.7491 310.5169 -41.6850 2.6401 311388.7230 -21.0330 -21.1423 LDB: ============= START OF LOAD BALANCING ============== 25050.7 LDB: ============== END OF LOAD BALANCING =============== 25050.7 LDB: =============== DONE WITH MIGRATION ================ 25050.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25051 LDB: Largest compute 2520 load 0.042978 is 14.3% of average load 0.300879 LDB: Average compute 0.011398 is 3.8% of average load 0.300879 LDB: TIME 25051.1 LOAD: AVG 0.300879 MAX 0.322871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25051.1 LOAD: AVG 0.300879 MAX 0.322871 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25051.1 LOAD: AVG 0.300879 MAX 0.318642 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25051.1 LDB: =============== DONE WITH MIGRATION ================ 25051.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43957500 -100.119 -205.535 244.95 -205.535 123.783 -78.8264 244.95 -78.8264 -620.235 GPRESSURE: 43957500 -60.1332 -217.287 147.532 -10.5565 123.74 -162.654 371.457 47.7274 -582.092 PRESSAVG: 43957500 74.647 -7.79488 -6.69944 -7.79488 -84.3373 5.53371 -6.69944 5.53371 -15.4117 GPRESSAVG: 43957500 72.7049 -6.82149 -7.0028 -5.8944 -82.4463 8.08234 -5.43109 4.68541 -17.3069 TIMING: 43957500 CPU: 25050.5, 0.00887875/step Wall: 25050.5, 0.00887875/step, 14.9027 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43957500 1909.8955 10448.4031 6855.5129 76.6754 -67985.5759 -543.9816 0.0000 0.0000 21989.9794 -27249.0912 310.7515 -49239.0706 -27073.8986 310.8020 -198.8569 -172.8284 310726.1906 -8.3673 -9.0161 PRESSURE: 43958000 747.952 142.604 -405.449 142.604 325.669 -419.493 -405.449 -419.493 495.542 GPRESSURE: 43958000 759.903 96.1985 -380.262 102.558 216.765 -480.608 -370.896 -392.28 511.605 PRESSAVG: 43958000 20.8634 -19.1507 -59.4623 -19.1507 21.1897 -7.36592 -59.4623 -7.36592 14.2758 GPRESSAVG: 43958000 20.5974 -20.9182 -56.923 -20.9596 20.7532 -8.87123 -58.827 -5.22629 14.4911 TIMING: 43958000 CPU: 25055, 0.00889011/step Wall: 25055, 0.00889011/step, 14.9206 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43958000 1904.9811 10343.4879 6879.0885 69.1520 -67964.4411 -447.0672 0.0000 0.0000 21990.4505 -27224.3482 310.7582 -49214.7987 -27049.9617 310.6975 523.0546 496.0910 310700.9176 18.7763 18.6139 PRESSURE: 43958500 -127.231 -144.576 -52.3051 -144.576 -66.7271 267.832 -52.3051 267.832 150.82 GPRESSURE: 43958500 -59.4449 -13.1017 61.6289 -72.3474 -27.8288 273.968 -57.1555 294.181 181.321 PRESSAVG: 43958500 38.433 10.3798 13.1248 10.3798 9.94998 21.6614 13.1248 21.6614 25.5193 GPRESSAVG: 43958500 39.7317 9.37185 11.1561 12.2314 8.90647 23.3589 11.6956 21.9923 27.0385 TIMING: 43958500 CPU: 25059.4, 0.00884593/step Wall: 25059.4, 0.00884593/step, 14.8452 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43958500 1834.0500 10302.5010 6859.7795 78.4718 -67583.7953 -666.4976 0.0000 0.0000 22041.5495 -27133.9411 311.4803 -49175.4906 -26956.0472 310.5608 -14.3794 31.3491 311963.8413 24.6341 25.2256 LDB: ============= START OF LOAD BALANCING ============== 25064.9 LDB: ============== END OF LOAD BALANCING =============== 25064.9 LDB: =============== DONE WITH MIGRATION ================ 25064.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25065.2 LDB: Largest compute 98 load 0.037102 is 12.3% of average load 0.300866 LDB: Average compute 0.011329 is 3.8% of average load 0.300866 LDB: TIME 25065.2 LOAD: AVG 0.300866 MAX 0.328898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25065.2 LOAD: AVG 0.300866 MAX 0.328898 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25065.2 LOAD: AVG 0.300866 MAX 0.317379 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25065.2 LDB: =============== DONE WITH MIGRATION ================ 25065.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43959000 -89.67 -297.477 -217.795 -297.477 314.991 -184.734 -217.795 -184.734 7.24905 GPRESSURE: 43959000 -81.5633 -335.32 -118.53 -307.138 275.799 -261.534 -452.406 -159.058 95.0531 PRESSAVG: 43959000 14.8544 48.0438 6.57377 48.0438 -4.61955 11.5182 6.57377 11.5182 2.82863 GPRESSAVG: 43959000 15.7594 49.683 7.38233 50.7081 -6.22523 10.9452 7.07195 12.2132 2.29939 TIMING: 43959000 CPU: 25063.8, 0.00887678/step Wall: 25063.8, 0.00887678/step, 14.8957 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43959000 1888.2951 10394.5140 6876.4513 96.8004 -67672.0798 -685.3993 0.0000 0.0000 22067.5511 -27033.8673 311.8477 -49101.4184 -26859.9561 310.8318 77.5235 96.4296 311750.5499 4.3545 3.9445 PRESSURE: 43959500 -207.682 316.268 221.206 316.268 380.647 -33.0707 221.206 -33.0707 645.095 GPRESSURE: 43959500 -10.4911 263.059 217.102 292.121 359.697 -192.39 132.303 143.525 517.359 PRESSAVG: 43959500 -0.159186 86.2587 40.2768 86.2587 -4.539 -38.3657 40.2768 -38.3657 1.2585 GPRESSAVG: 43959500 0.918722 87.0283 38.0428 85.8409 -2.14007 -37.1528 40.9425 -39.1189 0.931137 TIMING: 43959500 CPU: 25068.3, 0.00888799/step Wall: 25068.3, 0.00888799/step, 14.9133 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43959500 1838.9997 10361.7353 6934.8738 81.0519 -67456.8866 -694.7198 0.0000 0.0000 21922.7533 -27012.1925 309.8015 -48934.9457 -26836.5014 311.0156 272.6866 288.8550 310496.9347 -1.1466 -0.0967 WRITING COORDINATES TO DCD FILE AT STEP 43960000 WRITING COORDINATES TO RESTART FILE AT STEP 43960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43960000 156.709 157.767 328.067 157.767 646.7 -38.1585 328.067 -38.1585 -718.601 GPRESSURE: 43960000 144.15 263.261 323.597 161.488 541.791 -42.2301 452.393 20.06 -530.384 PRESSAVG: 43960000 -40.3521 23.022 85.5997 23.022 -4.46647 33.0856 85.5997 33.0856 -5.82402 GPRESSAVG: 43960000 -40.0136 25.0885 86.9808 23.6113 -2.95604 33.5083 85.8549 29.7775 -6.45664 TIMING: 43960000 CPU: 25072.7, 0.00888152/step Wall: 25072.7, 0.00888152/step, 14.9012 hours remaining, 3732.339844 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: 43960000 1904.8135 10330.0515 6935.7983 82.6813 -67733.2802 -539.7428 0.0000 0.0000 22170.6459 -26849.0325 313.3046 -49019.6784 -26664.3679 311.8508 28.2693 51.8526 311367.2245 -16.8809 -16.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43960000 PRESSURE: 43960500 -201.755 -66.1813 37.0426 -66.1813 304.557 364.023 37.0426 364.023 185.823 GPRESSURE: 43960500 -227.183 -88.5858 -43.6984 121.966 391.821 428.693 -11.7266 366.609 117.486 PRESSAVG: 43960500 20.8613 85.3054 31.0846 85.3054 -28.4456 -5.07772 31.0846 -5.07772 -3.32722 GPRESSAVG: 43960500 21.407 85.1876 30.0301 87.7629 -28.4483 -5.65416 31.366 -1.60096 -2.22868 TIMING: 43960500 CPU: 25077.2, 0.00896083/step Wall: 25077.2, 0.00896083/step, 15.033 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43960500 1852.7048 10252.5170 6935.7613 81.9398 -67775.7816 -543.7642 0.0000 0.0000 21960.9293 -27235.6935 310.3410 -49196.6228 -27055.1894 310.7795 96.2083 94.0411 312395.2433 -3.6372 -3.0900 LDB: ============= START OF LOAD BALANCING ============== 25079.1 LDB: ============== END OF LOAD BALANCING =============== 25079.1 LDB: =============== DONE WITH MIGRATION ================ 25079.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25079.5 LDB: Largest compute 137 load 0.039093 is 13.1% of average load 0.299506 LDB: Average compute 0.011330 is 3.8% of average load 0.299506 LDB: TIME 25079.5 LOAD: AVG 0.299506 MAX 0.327331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25079.5 LOAD: AVG 0.299506 MAX 0.327331 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25079.5 LOAD: AVG 0.299506 MAX 0.317092 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25079.5 LDB: =============== DONE WITH MIGRATION ================ 25079.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 43961000 401.596 -227.423 -21.3409 -227.423 -80.8755 531.101 -21.3409 531.101 -151.826 GPRESSURE: 43961000 474.717 -458.081 -123.792 -340.571 -49.9351 405.504 -4.32676 470.126 -136.749 PRESSAVG: 43961000 50.0867 32.5111 50.7751 32.5111 5.02948 -6.82411 50.7751 -6.82411 -26.5125 GPRESSAVG: 43961000 49.3662 32.8185 49.7758 30.0854 3.36309 -8.32777 49.6291 -7.29676 -25.4554 TIMING: 43961000 CPU: 25081.7, 0.00896353/step Wall: 25081.7, 0.00896353/step, 15.0363 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43961000 1852.7189 10294.1113 6815.9487 93.4821 -67902.5714 -484.8339 0.0000 0.0000 21865.0213 -27466.1229 308.9857 -49331.1442 -27290.1162 309.7656 56.2982 96.0109 310793.4240 9.5346 9.0913 PRESSURE: 43961500 -101.478 -199.668 49.1917 -199.668 667.362 -63.8084 49.1917 -63.8084 -150.125 GPRESSURE: 43961500 -40.9925 -100.997 -29.8083 -165.697 707.583 -80.4088 -7.83129 19.6358 -165 PRESSAVG: 43961500 10.5481 -11.5936 33.055 -11.5936 -9.21801 7.70162 33.055 7.70162 -6.00473 GPRESSAVG: 43961500 10.0495 -10.2974 37.3705 -12.2222 -8.44852 8.82186 34.6842 6.80913 -7.50644 TIMING: 43961500 CPU: 25086.1, 0.00883045/step Wall: 25086.1, 0.00883045/step, 14.8119 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43961500 1892.4730 10250.8288 6842.6605 78.7123 -67914.1521 -425.9370 0.0000 0.0000 21943.2811 -27332.1334 310.0916 -49275.4145 -27161.2507 309.3040 138.5861 167.1968 311351.6255 -1.5582 -1.9685 PRESSURE: 43962000 484.257 7.09039 -63.7752 7.09039 164.283 -456.22 -63.7752 -456.22 580.73 GPRESSURE: 43962000 475.196 -61.524 -171.701 -108.587 140.163 -282.63 -43.692 -563.654 621.748 PRESSAVG: 43962000 30.3193 -28.1315 0.935322 -28.1315 -23.3713 -52.5485 0.935322 -52.5485 -9.24925 GPRESSAVG: 43962000 30.6807 -27.6062 0.49579 -27.8003 -22.6665 -51.7533 0.361716 -54.127 -9.4904 TIMING: 43962000 CPU: 25090.5, 0.00886506/step Wall: 25090.5, 0.00886506/step, 14.8687 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43962000 1882.8247 10232.0797 6872.7240 84.1780 -67771.1276 -578.6836 0.0000 0.0000 21991.1215 -27286.8833 310.7676 -49278.0048 -27110.0624 309.7043 409.7569 412.3692 310753.3873 -0.7671 -0.4921 LDB: ============= START OF LOAD BALANCING ============== 25093.4 LDB: ============== END OF LOAD BALANCING =============== 25093.4 LDB: =============== DONE WITH MIGRATION ================ 25093.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25093.7 LDB: Largest compute 280 load 0.037076 is 12.3% of average load 0.301269 LDB: Average compute 0.011383 is 3.8% of average load 0.301269 LDB: TIME 25093.7 LOAD: AVG 0.301269 MAX 0.322605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25093.7 LOAD: AVG 0.301269 MAX 0.322605 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25093.7 LOAD: AVG 0.301269 MAX 0.318203 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25093.7 LDB: =============== DONE WITH MIGRATION ================ 25093.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43962500 -223.206 -292.504 90.1382 -292.504 68.8227 -90.3619 90.1382 -90.3619 -374.271 GPRESSURE: 43962500 -124.245 -304.942 -36.6062 -108.414 27.3119 -88.0166 105.898 -70.1269 -343.903 PRESSAVG: 43962500 -5.07598 38.0417 -15.6882 38.0417 -68.8818 -6.20868 -15.6882 -6.20868 -3.03068 GPRESSAVG: 43962500 -4.01388 38.2569 -18.0762 37.661 -67.6219 -8.53751 -14.1765 -5.59203 -3.30688 TIMING: 43962500 CPU: 25095, 0.00887426/step Wall: 25095, 0.00887426/step, 14.8829 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43962500 1845.6872 10286.4468 6881.4554 87.3963 -67768.9846 -695.3530 0.0000 0.0000 22090.5804 -27272.7715 312.1731 -49363.3518 -27096.4841 309.9432 -176.2183 -146.9453 311434.8648 -25.6628 -24.9809 PRESSURE: 43963000 -363.746 231.69 -154.698 231.69 -499.12 386.019 -154.698 386.019 -280.414 GPRESSURE: 43963000 -417.641 275.322 -42.7489 459.435 -579.339 454.886 -32.3353 266.798 -159.36 PRESSAVG: 43963000 -9.73643 -10.0229 -6.53163 -10.0229 -0.570529 -66.904 -6.53163 -66.904 11.5665 GPRESSAVG: 43963000 -7.46927 -8.97937 -3.97725 -8.74076 0.615764 -66.1999 -7.66949 -69.944 10.5062 TIMING: 43963000 CPU: 25099.4, 0.00887838/step Wall: 25099.4, 0.00887838/step, 14.8885 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43963000 1799.3799 10520.8852 6832.0673 82.7397 -67727.2823 -673.8133 0.0000 0.0000 22096.2774 -27069.7461 312.2537 -49166.0235 -26903.3767 311.3701 -381.0934 -385.4467 311554.7340 0.4198 1.2176 PRESSURE: 43963500 343.626 107.573 258.018 107.573 227.249 -223.53 258.018 -223.53 -92.618 GPRESSURE: 43963500 308.223 105.371 84.1805 228.476 224.967 36.2024 193.497 -257.916 -2.90369 PRESSAVG: 43963500 -9.86788 32.8259 -17.1457 32.8259 -10.8447 4.68215 -17.1457 4.68215 -6.87114 GPRESSAVG: 43963500 -9.34702 32.172 -19.3099 33.4508 -10.0274 3.65721 -17.3251 9.67654 -4.12352 TIMING: 43963500 CPU: 25103.8, 0.00886414/step Wall: 25103.8, 0.00886414/step, 14.8634 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43963500 1919.0729 10241.4594 6800.1394 91.5365 -67585.3787 -721.0343 0.0000 0.0000 21773.0081 -27481.1967 307.6854 -49254.2048 -27307.1621 310.4371 159.4189 176.7619 310649.3884 -9.1946 -7.8326 LDB: ============= START OF LOAD BALANCING ============== 25107.6 LDB: ============== END OF LOAD BALANCING =============== 25107.6 LDB: =============== DONE WITH MIGRATION ================ 25107.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25107.9 LDB: Largest compute 2520 load 0.038846 is 13.0% of average load 0.299846 LDB: Average compute 0.011332 is 3.8% of average load 0.299846 LDB: TIME 25107.9 LOAD: AVG 0.299846 MAX 0.32365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25107.9 LOAD: AVG 0.299846 MAX 0.32365 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25107.9 LOAD: AVG 0.299846 MAX 0.317672 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25107.9 LDB: =============== DONE WITH MIGRATION ================ 25107.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43964000 -213.929 -0.571763 -19.8326 -0.571763 -690.738 214.693 -19.8326 214.693 306.362 GPRESSURE: 43964000 -474.543 78.2449 219.812 -16.8378 -371.04 374.835 -107.723 166.038 372.033 PRESSAVG: 43964000 15.6599 87.5447 11.4685 87.5447 -15.2617 10.7036 11.4685 10.7036 -2.05549 GPRESSAVG: 43964000 16.443 85.814 12.9195 87.6909 -13.0672 11.7404 12.2419 8.23495 -3.78333 TIMING: 43964000 CPU: 25108.3, 0.0089548/step Wall: 25108.3, 0.00895481/step, 15.0142 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43964000 1883.6008 10304.7361 6792.4097 67.4621 -67438.0260 -799.0055 0.0000 0.0000 21944.3878 -27244.4351 310.1072 -49188.8229 -27074.5691 309.9087 -199.4350 -157.8501 312046.3446 -0.5524 -0.1359 PRESSURE: 43964500 36.7796 371.824 -108.235 371.824 -54.8933 -56.4574 -108.235 -56.4574 -386.92 GPRESSURE: 43964500 64.6221 317.195 36.2819 402.84 -197.508 -13.0987 -41.007 -4.64571 -212.908 PRESSAVG: 43964500 -20.0381 24.8192 5.89655 24.8192 52.3302 -111.698 5.89655 -111.698 34.4734 GPRESSAVG: 43964500 -18.0913 24.2817 6.43787 24.0156 51.0347 -112.714 4.67117 -108.794 34.2347 TIMING: 43964500 CPU: 25112.8, 0.00888736/step Wall: 25112.8, 0.00888736/step, 14.8999 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43964500 1916.3650 10261.1072 6817.4045 76.0035 -67580.5949 -721.7343 0.0000 0.0000 22149.4888 -27081.9602 313.0056 -49231.4490 -26899.8602 311.5999 -135.0112 -115.2643 310033.4523 22.2552 22.3927 WRITING COORDINATES TO DCD FILE AT STEP 43965000 WRITING COORDINATES TO RESTART FILE AT STEP 43965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43965000 -318.254 51.2663 -70.551 51.2663 96.8063 -46.6685 -70.551 -46.6685 -190.041 GPRESSURE: 43965000 -199.715 72.9363 -75.8946 95.2956 21.6824 -18.503 -166.056 -115.723 -163.878 PRESSAVG: 43965000 -78.6532 53.8687 14.7453 53.8687 110.586 -0.780146 14.7453 -0.780146 -19.0061 GPRESSAVG: 43965000 -79.8701 53.1822 13.964 53.0057 112.78 -0.762494 13.966 1.71436 -18.7448 TIMING: 43965000 CPU: 25117.2, 0.00896944/step Wall: 25117.2, 0.00896944/step, 15.0363 hours remaining, 3732.339844 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: 43965000 1895.8731 10439.7654 6826.0730 82.4758 -67589.8719 -651.5332 0.0000 0.0000 21836.4855 -27160.7323 308.5824 -48997.2179 -26995.7185 311.4634 -137.1630 -113.9700 311171.0880 4.3089 4.7219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43965000 LDB: ============= START OF LOAD BALANCING ============== 25121.9 LDB: ============== END OF LOAD BALANCING =============== 25121.9 LDB: =============== DONE WITH MIGRATION ================ 25121.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25122.2 LDB: Largest compute 280 load 0.038500 is 12.8% of average load 0.300709 LDB: Average compute 0.011318 is 3.8% of average load 0.300709 LDB: TIME 25122.2 LOAD: AVG 0.300709 MAX 0.329017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25122.2 LOAD: AVG 0.300709 MAX 0.329017 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25122.2 LOAD: AVG 0.300709 MAX 0.318645 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25122.2 LDB: =============== DONE WITH MIGRATION ================ 25122.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43965500 276.187 86.3344 -101.811 86.3344 102.029 -178.76 -101.811 -178.76 742.842 GPRESSURE: 43965500 205.665 266.499 53.7203 -143.584 203.17 -15.7821 -89.6205 -81.5305 773.227 PRESSAVG: 43965500 -51.0902 -17.7948 31.063 -17.7948 45.8798 40.526 31.063 40.526 25.3602 GPRESSAVG: 43965500 -49.804 -16.8282 30.3731 -18.1028 46.9248 41.1633 30.3971 39.5388 26.3275 TIMING: 43965500 CPU: 25121.7, 0.00895872/step Wall: 25121.7, 0.00895872/step, 15.0171 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43965500 1863.8719 10357.1557 6824.5970 80.0024 -67703.7867 -432.7233 0.0000 0.0000 22079.8637 -26931.0195 312.0217 -49010.8831 -26760.1328 311.1376 373.6861 394.0209 311581.5341 6.7166 7.8161 PRESSURE: 43966000 -11.1277 44.5211 51.3708 44.5211 -532.24 134.584 51.3708 134.584 -280.165 GPRESSURE: 43966000 74.8141 118.716 -130.131 -106.435 -406.329 89.2843 92.0511 56.828 -410.23 PRESSAVG: 43966000 14.3327 -18.4293 16.6643 -18.4293 27.063 52.2293 16.6643 52.2293 12.0866 GPRESSAVG: 43966000 15.2414 -17.4814 15.7558 -18.3554 28.7737 52.5378 17.9941 51.4196 11.4086 TIMING: 43966000 CPU: 25126.2, 0.00890737/step Wall: 25126.2, 0.00890737/step, 14.9297 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43966000 1892.9530 10395.3942 6838.8371 89.0407 -67640.7312 -752.5599 0.0000 0.0000 21931.8497 -27245.2165 309.9300 -49177.0662 -27076.0480 310.7147 -274.5111 -247.2482 310909.5781 17.8274 18.4746 PRESSURE: 43966500 20.456 56.2405 192.593 56.2405 7.7655 -151.964 192.593 -151.964 72.2013 GPRESSURE: 43966500 167.438 287.936 -52.6551 20.4806 -30.6522 -238.205 280.142 -111.792 -62.1617 PRESSAVG: 43966500 -8.14323 -12.3865 -12.7657 -12.3865 21.4253 5.69346 -12.7657 5.69346 18.7995 GPRESSAVG: 43966500 -8.95703 -12.4722 -11.8534 -13.3673 21.5318 4.47698 -14.2687 5.64927 18.3944 TIMING: 43966500 CPU: 25130.7, 0.00894532/step Wall: 25130.7, 0.00894532/step, 14.9921 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43966500 1895.7515 10357.1576 6870.2790 80.6935 -67848.6625 -745.7799 0.0000 0.0000 22024.1700 -27366.3907 311.2347 -49390.5607 -27200.5098 310.3379 33.4743 24.8748 309900.0025 10.6938 10.3230 LDB: ============= START OF LOAD BALANCING ============== 25136.2 LDB: ============== END OF LOAD BALANCING =============== 25136.2 LDB: =============== DONE WITH MIGRATION ================ 25136.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25136.6 LDB: Largest compute 716 load 0.038580 is 12.8% of average load 0.301635 LDB: Average compute 0.011386 is 3.8% of average load 0.301635 LDB: TIME 25136.6 LOAD: AVG 0.301635 MAX 0.32313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25136.6 LOAD: AVG 0.301635 MAX 0.32313 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25136.6 LOAD: AVG 0.301635 MAX 0.319373 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25136.6 LDB: =============== DONE WITH MIGRATION ================ 25136.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43967000 -196.511 17.7054 356.605 17.7054 -699.686 29.4615 356.605 29.4615 204.093 GPRESSURE: 43967000 -366.01 230.226 503.068 52.5948 -434.989 65.4756 215.818 -183.637 122.166 PRESSAVG: 43967000 6.28278 -41.8674 9.27717 -41.8674 26.6039 -14.022 9.27717 -14.022 5.40332 GPRESSAVG: 43967000 5.50498 -43.3324 8.82117 -40.4221 28.1156 -14.3599 10.4154 -14.8675 5.70968 TIMING: 43967000 CPU: 25135.2, 0.00900293/step Wall: 25135.2, 0.00900293/step, 15.0874 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43967000 1918.4038 10263.8529 6909.7258 76.0546 -67995.4194 -709.0271 0.0000 0.0000 22011.4391 -27524.9702 311.0548 -49536.4093 -27355.5218 310.3457 -230.7015 -226.2775 309838.1025 12.7633 13.1101 PRESSURE: 43967500 -384.433 71.7349 -69.7834 71.7349 14.3113 -14.5795 -69.7834 -14.5795 150.452 GPRESSURE: 43967500 -317.479 14.508 -62.2653 -2.36435 71.625 5.13025 98.0195 52.9676 95.1383 PRESSAVG: 43967500 -6.67451 -5.42567 44.9789 -5.42567 -19.029 44.2318 44.9789 44.2318 9.25584 GPRESSAVG: 43967500 -4.76319 -4.03347 44.0616 -8.03968 -19.4617 43.7623 42.7955 44.0869 9.38128 TIMING: 43967500 CPU: 25139.6, 0.00898674/step Wall: 25139.6, 0.00898674/step, 15.059 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43967500 1933.5161 10401.0293 6873.4472 91.6821 -67901.2060 -705.5097 0.0000 0.0000 21730.2234 -27576.8175 307.0808 -49307.0409 -27413.0121 310.1811 -73.2230 -50.2385 310359.0614 -5.4826 -4.9479 PRESSURE: 43968000 -234.987 24.2762 73.7239 24.2762 -235.108 -260.661 73.7239 -260.661 177.03 GPRESSURE: 43968000 -218.492 -10.0733 151.531 18.5329 -139.25 -74.7201 33.9919 -331.486 41.7176 PRESSAVG: 43968000 35.5519 45.9972 -14.5229 45.9972 -1.59052 -19.9682 -14.5229 -19.9682 -4.01178 GPRESSAVG: 43968000 34.312 45.0264 -12.888 46.2503 -3.36621 -19.2545 -13.2396 -19.8928 -2.79378 TIMING: 43968000 CPU: 25144.1, 0.00897918/step Wall: 25144.1, 0.00897918/step, 15.0451 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43968000 1881.9797 10455.9755 6859.6496 81.7178 -67845.9822 -716.8392 0.0000 0.0000 21805.8155 -27477.6832 308.1490 -49283.4987 -27314.4970 309.5450 -97.6883 -105.3413 310041.3488 9.9832 9.3840 PRESSURE: 43968500 -129.581 50.4162 -136.075 50.4162 510.332 304.125 -136.075 304.125 -150.798 GPRESSURE: 43968500 -117.257 7.28239 -28.0354 -14.346 421.049 253.334 -122.991 373.353 -53.5154 PRESSAVG: 43968500 -12.1944 3.82815 -6.61571 3.82815 -38.2249 -12.5569 -6.61571 -12.5569 -9.7176 GPRESSAVG: 43968500 -11.4491 7.28396 -6.692 1.96435 -38.0893 -11.7854 -5.54731 -12.1404 -9.43043 TIMING: 43968500 CPU: 25148.6, 0.0089564/step Wall: 25148.6, 0.0089564/step, 15.0057 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43968500 1844.8049 10410.4910 6861.4509 83.9452 -67929.0982 -599.3414 0.0000 0.0000 21982.5220 -27345.2257 310.6461 -49327.7477 -27177.0971 309.4567 76.6512 83.4257 310283.7980 -20.0456 -19.6563 LDB: ============= START OF LOAD BALANCING ============== 25150.6 LDB: ============== END OF LOAD BALANCING =============== 25150.6 LDB: =============== DONE WITH MIGRATION ================ 25150.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25150.9 LDB: Largest compute 137 load 0.037699 is 12.5% of average load 0.301093 LDB: Average compute 0.011358 is 3.8% of average load 0.301093 LDB: TIME 25150.9 LOAD: AVG 0.301093 MAX 0.324318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25150.9 LOAD: AVG 0.301093 MAX 0.324318 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25150.9 LOAD: AVG 0.301093 MAX 0.319073 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25150.9 LDB: =============== DONE WITH MIGRATION ================ 25150.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43969000 40.321 243.521 -116.867 243.521 -32.6646 152.758 -116.867 152.758 -48.2711 GPRESSURE: 43969000 107.435 105.566 -50.6179 204.897 -52.4243 86.7123 -109.669 86.2243 -79.4763 PRESSAVG: 43969000 59.1482 -6.75305 -7.29135 -6.75305 -21.1784 18.2301 -7.29135 18.2301 -9.19434 GPRESSAVG: 43969000 60.0239 -8.71186 -5.81373 -6.40398 -20.6224 17.7442 -8.70876 17.3118 -11.2033 TIMING: 43969000 CPU: 25153.1, 0.00898293/step Wall: 25153.1, 0.00898293/step, 15.0489 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43969000 1844.7969 10303.5070 6908.3523 98.0822 -67795.0077 -736.5531 0.0000 0.0000 21953.7987 -27423.0237 310.2402 -49376.8224 -27251.1548 310.4935 -13.5382 -8.1551 310600.6308 9.5918 9.3994 PRESSURE: 43969500 -317.412 -100.686 -138.053 -100.686 -413.656 277.041 -138.053 277.041 -37.1343 GPRESSURE: 43969500 -366.62 -61.4402 -167.255 -99.7291 -211.219 321.626 -104.739 49.669 -92.6448 PRESSAVG: 43969500 7.02143 -51.8145 -39.4573 -51.8145 8.05706 43.2694 -39.4573 43.2694 -19.4276 GPRESSAVG: 43969500 6.56926 -52.0579 -38.8697 -53.2263 7.27921 42.2425 -37.7998 43.3268 -17.8251 TIMING: 43969500 CPU: 25157.6, 0.00892863/step Wall: 25157.6, 0.00892863/step, 14.9567 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43969500 1866.5583 10380.3168 6852.4903 82.5497 -67858.8166 -603.9651 0.0000 0.0000 22135.7625 -27145.1042 312.8116 -49280.8667 -26978.6342 310.6621 -256.0675 -223.4945 311034.4902 -1.4497 -1.3255 PRESSURE: 43970000 -81.633 -101.725 -74.0948 -101.725 522.36 101.797 -74.0948 101.797 -229.86 GPRESSURE: 43970000 12.5845 -79.5047 -169.403 -46.4959 470.794 85.0362 25.9121 -73.7041 -209.405 PRESSAVG: 43970000 -6.59192 -40.6265 26.146 -40.6265 67.3906 -49.0971 26.146 -49.0971 -19.6855 GPRESSAVG: 43970000 -2.92374 -41.7783 24.8839 -40.4717 68.8666 -50.1586 25.9534 -47.297 -20.4397 TIMING: 43970000 CPU: 25162.1, 0.00895589/step Wall: 25162.1, 0.00895589/step, 15.0011 hours remaining, 3732.339844 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: 43970000 1836.2201 10457.4571 6824.4285 81.8540 -67594.5423 -811.7183 0.0000 0.0000 22050.5953 -27155.7056 311.6081 -49206.3009 -26984.9691 310.8864 70.2893 91.3247 310457.1958 13.7044 15.1677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43970000 WRITING COORDINATES TO DCD FILE AT STEP 43970000 WRITING COORDINATES TO RESTART FILE AT STEP 43970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43970000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25164.9 LDB: ============== END OF LOAD BALANCING =============== 25164.9 LDB: =============== DONE WITH MIGRATION ================ 25164.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25165.3 LDB: Largest compute 104 load 0.037568 is 12.5% of average load 0.300774 LDB: Average compute 0.011323 is 3.8% of average load 0.300774 LDB: TIME 25165.3 LOAD: AVG 0.300774 MAX 0.322919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25165.3 LOAD: AVG 0.300774 MAX 0.322919 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25165.3 LOAD: AVG 0.300774 MAX 0.318268 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25165.3 LDB: =============== DONE WITH MIGRATION ================ 25165.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43970500 132.146 -336.463 -240.133 -336.463 -284.844 -512.715 -240.133 -512.715 -398.747 GPRESSURE: 43970500 -83.8382 -351.833 -180.214 -408.502 -116.826 -364.858 -175.149 -275.05 -367.051 PRESSAVG: 43970500 67.7757 -3.18945 37.4178 -3.18945 -53.9705 -32.5386 37.4178 -32.5386 -7.05286 GPRESSAVG: 43970500 67.6806 -2.87366 39.4815 -1.38713 -55.0313 -31.8666 37.4788 -32.0677 -7.55653 TIMING: 43970500 CPU: 25166.5, 0.00896033/step Wall: 25166.5, 0.00896033/step, 15.0073 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43970500 1891.1225 10225.3310 6875.3998 76.2631 -67484.2308 -816.8775 0.0000 0.0000 21879.5647 -27353.4271 309.1912 -49232.9918 -27168.8943 309.8137 -183.8150 -189.2383 312081.3774 2.2508 1.6976 PRESSURE: 43971000 37.4992 -50.5175 -247.13 -50.5175 26.6006 -20.4245 -247.13 -20.4245 -258.114 GPRESSURE: 43971000 154.562 -43.1793 -233.149 -73.9416 -83.8096 -10.2959 -142.439 -142.971 -202.92 PRESSAVG: 43971000 8.05273 -12.5563 -38.161 -12.5563 -21.2598 -10.8341 -38.161 -10.8341 -26.6234 GPRESSAVG: 43971000 7.83147 -11.2134 -41.7818 -14.6345 -22.1149 -9.4097 -38.6521 -15.2376 -25.4534 TIMING: 43971000 CPU: 25171, 0.00893479/step Wall: 25171, 0.00893479/step, 14.9633 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43971000 1913.1742 10298.7284 6852.2699 78.2924 -67592.1410 -674.7428 0.0000 0.0000 21840.9205 -27283.4984 308.6451 -49124.4189 -27109.9947 310.5346 -64.6713 -44.0560 310762.9540 -13.2768 -13.2456 PRESSURE: 43971500 -701.376 -70.8116 19.8101 -70.8116 -138.926 -290.617 19.8101 -290.617 -206.433 GPRESSURE: 43971500 -502.992 14.7241 66.7228 -100.227 -107.914 -177.186 26.4305 -376.051 -310.508 PRESSAVG: 43971500 4.61681 20.0033 20.6251 20.0033 -32.4247 17.0081 20.6251 17.0081 -6.18642 GPRESSAVG: 43971500 5.56782 20.5677 23.2843 21.5552 -31.1841 16.7951 20.1782 19.6552 -5.64984 TIMING: 43971500 CPU: 25175.5, 0.00894683/step Wall: 25175.5, 0.00894683/step, 14.9822 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43971500 1886.0261 10328.8469 6854.5229 81.2546 -67351.6028 -874.6123 0.0000 0.0000 22042.2384 -27033.3263 311.4900 -49075.5646 -26859.8403 310.5370 -348.9119 -307.1381 310900.3550 -11.3314 -10.4221 LDB: ============= START OF LOAD BALANCING ============== 25179.2 LDB: ============== END OF LOAD BALANCING =============== 25179.2 LDB: =============== DONE WITH MIGRATION ================ 25179.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25179.6 LDB: Largest compute 2521 load 0.038219 is 12.7% of average load 0.301493 LDB: Average compute 0.011362 is 3.8% of average load 0.301493 LDB: TIME 25179.6 LOAD: AVG 0.301493 MAX 0.32312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25179.6 LOAD: AVG 0.301493 MAX 0.32312 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25179.6 LOAD: AVG 0.301493 MAX 0.319412 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25179.6 LDB: =============== DONE WITH MIGRATION ================ 25179.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43972000 -425.977 163.633 -10.6475 163.633 -234.469 -265.758 -10.6475 -265.758 252.743 GPRESSURE: 43972000 -429.937 153.16 -175.989 182.64 -217.555 -247.58 -94.7323 -169.03 314.035 PRESSAVG: 43972000 0.331001 19.2712 -5.27711 19.2712 -31.1177 -52.7649 -5.27711 -52.7649 -11.4234 GPRESSAVG: 43972000 -0.38184 17.8139 -5.80694 17.9496 -31.5142 -53.7338 -5.45401 -50.8013 -11.3306 TIMING: 43972000 CPU: 25179.9, 0.0089396/step Wall: 25179.9, 0.0089396/step, 14.9689 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43972000 1855.2746 10376.4671 6905.4854 82.8033 -67526.9442 -789.0967 0.0000 0.0000 22055.2077 -27040.8029 311.6733 -49096.0106 -26866.0450 311.5494 -135.9013 -111.1523 311018.4459 -14.0701 -14.4089 PRESSURE: 43972500 -194.666 -218.158 -372.301 -218.158 -575.998 -38.74 -372.301 -38.74 384.569 GPRESSURE: 43972500 -272.1 -135.013 -203.746 -320.686 -459.738 -84.2325 -482.765 99.821 423.012 PRESSAVG: 43972500 20.0722 18.4225 53.7613 18.4225 0.565111 11.2056 53.7613 11.2056 -5.08424 GPRESSAVG: 43972500 19.0907 18.3359 54.2797 19.6881 1.80381 9.4991 51.1939 11.7869 -5.00005 TIMING: 43972500 CPU: 25184.4, 0.00889605/step Wall: 25184.4, 0.00889605/step, 14.8947 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43972500 1859.6833 10391.6475 6868.9462 74.5486 -67529.7502 -708.6289 0.0000 0.0000 21756.1778 -27287.3756 307.4475 -49043.5534 -27123.0948 310.2288 -128.6985 -102.9419 311729.0879 5.1843 5.2981 PRESSURE: 43973000 -583.403 -49.6905 43.6439 -49.6905 571.872 -300.202 43.6439 -300.202 -245.39 GPRESSURE: 43973000 -310.444 95.9279 197.867 0.229932 429.782 -115.61 -45.9509 -159.268 -331.372 PRESSAVG: 43973000 38.3803 4.02831 29.6098 4.02831 -54.9374 17.893 29.6098 17.893 -1.34347 GPRESSAVG: 43973000 38.8994 2.8336 29.1841 4.34819 -55.994 17.8819 28.0683 16.5571 -1.50671 TIMING: 43973000 CPU: 25188.9, 0.00892589/step Wall: 25188.9, 0.00892589/step, 14.9434 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43973000 1851.0522 10297.6530 6846.7805 84.5622 -67702.9658 -589.1679 0.0000 0.0000 21891.8773 -27320.2086 309.3652 -49212.0859 -27143.9901 310.0685 -85.6402 -70.6779 312306.8665 -5.9669 -6.2004 LDB: ============= START OF LOAD BALANCING ============== 25193.5 LDB: ============== END OF LOAD BALANCING =============== 25193.5 LDB: =============== DONE WITH MIGRATION ================ 25193.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25193.8 LDB: Largest compute 2520 load 0.037880 is 12.6% of average load 0.301208 LDB: Average compute 0.011367 is 3.8% of average load 0.301208 LDB: TIME 25193.8 LOAD: AVG 0.301208 MAX 0.324426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25193.8 LOAD: AVG 0.301208 MAX 0.324426 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25193.8 LOAD: AVG 0.301208 MAX 0.318771 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25193.8 LDB: =============== DONE WITH MIGRATION ================ 25193.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 43973500 642.281 260.749 -3.85906 260.749 435.049 -85.2813 -3.85906 -85.2813 697.458 GPRESSURE: 43973500 579.027 319.605 2.1365 348.866 467.621 -104.292 -126.212 -26.1674 815.898 PRESSAVG: 43973500 30.5907 37.3893 35.3849 37.3893 -12.0773 -78.6406 35.3849 -78.6406 53.5076 GPRESSAVG: 43973500 31.1872 38.0519 35.0412 33.6262 -12.6623 -77.7446 37.6209 -78.4904 54.7483 TIMING: 43973500 CPU: 25193.3, 0.00889197/step Wall: 25193.3, 0.00889196/step, 14.8854 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43973500 1807.0708 10364.8866 6866.5161 84.7672 -67804.9615 -603.0239 0.0000 0.0000 21814.0378 -27470.7069 308.2652 -49284.7447 -27302.8210 309.4090 591.5959 620.8485 311063.3472 24.0070 24.4244 PRESSURE: 43974000 -338.334 296.479 -49.4003 296.479 102.31 202.869 -49.4003 202.869 267.801 GPRESSURE: 43974000 -107.085 135.898 -43.4305 327.244 -55.8504 123.072 -141.685 318.941 244.24 PRESSAVG: 43974000 -28.7735 13.4391 -34.9249 13.4391 45.7839 7.6066 -34.9249 7.6066 12.3109 GPRESSAVG: 43974000 -28.7141 13.906 -32.4951 15.2106 43.8617 7.19255 -34.3616 8.15297 12.3352 TIMING: 43974000 CPU: 25197.7, 0.00889763/step Wall: 25197.7, 0.00889763/step, 14.8936 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43974000 1854.0262 10386.1162 6822.6466 96.2031 -67846.9859 -664.3166 0.0000 0.0000 21940.5856 -27411.7248 310.0535 -49352.3104 -27239.8214 309.5597 10.5923 27.1017 311311.7650 9.7738 9.1609 PRESSURE: 43974500 349.517 -18.8109 -78.9038 -18.8109 -225.657 81.8543 -78.9038 81.8543 -439.258 GPRESSURE: 43974500 219.426 88.3745 -147.534 -2.02793 -161.805 -84.097 -1.17346 128.697 -351.994 PRESSAVG: 43974500 -24.1437 1.41401 -80.7442 1.41401 -41.9715 -8.24752 -80.7442 -8.24752 0.382882 GPRESSAVG: 43974500 -25.7391 1.56757 -81.2667 0.34184 -41.4421 -9.27649 -79.3043 -8.80897 1.66071 TIMING: 43974500 CPU: 25202.2, 0.00887968/step Wall: 25202.2, 0.00887968/step, 14.8624 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43974500 1872.2658 10278.2430 6813.2995 94.8336 -67509.6398 -798.2731 0.0000 0.0000 21782.6783 -27466.5927 307.8220 -49249.2710 -27286.3735 310.0246 -105.1326 -98.1245 310611.0100 -21.9108 -21.8402 LDB: ============= START OF LOAD BALANCING ============== 25207.7 LDB: ============== END OF LOAD BALANCING =============== 25207.7 LDB: =============== DONE WITH MIGRATION ================ 25207.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25208.1 LDB: Largest compute 280 load 0.037597 is 12.5% of average load 0.300037 LDB: Average compute 0.011367 is 3.8% of average load 0.300037 LDB: TIME 25208.1 LOAD: AVG 0.300037 MAX 0.324879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25208.1 LOAD: AVG 0.300037 MAX 0.324879 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25208.1 LOAD: AVG 0.300037 MAX 0.316622 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25208.1 LDB: =============== DONE WITH MIGRATION ================ 25208.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43975000 372.925 478.069 -62.5227 478.069 92.9067 -175.263 -62.5227 -175.263 602.133 GPRESSURE: 43975000 478.353 412.008 -19.9941 403.301 20.9361 -201.678 62.6311 -92.128 589.665 PRESSAVG: 43975000 24.6219 -21.0776 -66.6577 -21.0776 3.73893 1.8897 -66.6577 1.8897 13.1679 GPRESSAVG: 43975000 25.7376 -21.1603 -66.1046 -22.3392 2.99429 3.36754 -66.5899 1.50804 13.7913 TIMING: 43975000 CPU: 25206.7, 0.00897084/step Wall: 25206.7, 0.00897084/step, 15.0137 hours remaining, 3732.339844 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: 43975000 1853.4001 10253.4643 6828.2871 70.1470 -67929.0920 -491.2105 0.0000 0.0000 21795.5606 -27619.4433 308.0041 -49415.0039 -27449.4316 308.9293 355.9885 362.9844 309941.8067 13.8429 14.1744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43975000 WRITING COORDINATES TO DCD FILE AT STEP 43975000 WRITING COORDINATES TO RESTART FILE AT STEP 43975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43975500 163.759 108.254 -402.732 108.254 -469.543 80.2793 -402.732 80.2793 654.883 GPRESSURE: 43975500 121.95 97.2739 -317.272 -32.8466 -449.022 26.7377 -349.505 202.293 677.035 PRESSAVG: 43975500 20.1145 -28.7316 -18.6429 -28.7316 -25.1864 -71.5519 -18.6429 -71.5519 -19.1691 GPRESSAVG: 43975500 18.7783 -28.5522 -18.6856 -29.7211 -24.3652 -71.4535 -17.5054 -71.703 -18.3811 TIMING: 43975500 CPU: 25211.1, 0.00892039/step Wall: 25211.1, 0.00892039/step, 14.928 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43975500 1875.2123 10260.9954 6806.3254 83.5807 -67583.9002 -812.1267 0.0000 0.0000 22032.1422 -27337.7710 311.3473 -49369.9131 -27152.6894 308.5297 116.3662 116.6544 311324.4128 -8.0803 -7.9893 PRESSURE: 43976000 795.141 445.241 546.639 445.241 197.15 -93.5487 546.639 -93.5487 -244.432 GPRESSURE: 43976000 672.44 460.826 390.803 418.733 383.371 -76.181 507.134 82.6895 -224.027 PRESSAVG: 43976000 -3.99759 -37.1133 -5.47013 -37.1133 -44.2079 33.0809 -5.47013 33.0809 -52.5489 GPRESSAVG: 43976000 -4.00348 -36.9631 -5.63076 -39.4528 -45.5471 31.8093 -4.22966 33.2617 -51.805 TIMING: 43976000 CPU: 25215.6, 0.00890586/step Wall: 25215.6, 0.00890586/step, 14.9025 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43976000 1885.0502 10290.6620 6850.6306 95.4232 -67603.5686 -722.5471 0.0000 0.0000 21966.5223 -27237.8276 310.4200 -49204.3498 -27071.3526 310.0642 249.2863 277.2611 311911.1022 -33.5848 -33.7852 PRESSURE: 43976500 -233.878 35.3704 173.563 35.3704 -135.888 -130.245 173.563 -130.245 128.053 GPRESSURE: 43976500 -187.637 210.854 34.6712 -112.381 -116.121 -97.1499 30.852 -26.1552 109.662 PRESSAVG: 43976500 -9.91523 29.6298 -6.79891 29.6298 10.4504 -51.073 -6.79891 -51.073 27.6051 GPRESSAVG: 43976500 -8.81147 28.6984 -7.13806 27.581 13.0883 -51.3447 -8.12639 -52.0624 26.2356 TIMING: 43976500 CPU: 25220, 0.00891522/step Wall: 25220, 0.00891522/step, 14.9169 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43976500 1771.6581 10279.2492 6817.4996 87.6769 -67579.9543 -765.8814 0.0000 0.0000 22098.3848 -27291.3671 312.2834 -49389.7519 -27114.8750 309.8037 -80.5708 -64.6989 310761.9599 9.3801 10.1708 LDB: ============= START OF LOAD BALANCING ============== 25222 LDB: ============== END OF LOAD BALANCING =============== 25222 LDB: =============== DONE WITH MIGRATION ================ 25222 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25222.3 LDB: Largest compute 137 load 0.037187 is 12.4% of average load 0.300654 LDB: Average compute 0.011352 is 3.8% of average load 0.300654 LDB: TIME 25222.3 LOAD: AVG 0.300654 MAX 0.319314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25222.4 LOAD: AVG 0.300654 MAX 0.319314 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25222.4 LOAD: AVG 0.300654 MAX 0.317836 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25222.4 LDB: =============== DONE WITH MIGRATION ================ 25222.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43977000 -4.74815 312.89 588.965 312.89 -982.069 -10.4427 588.965 -10.4427 -91.5464 GPRESSURE: 43977000 -20.3961 136.177 373.416 230.771 -854.066 -53.5975 361.993 -160.565 -139.886 PRESSAVG: 43977000 -22.5669 7.58688 31.195 7.58688 46.609 -78.3732 31.195 -78.3732 8.65378 GPRESSAVG: 43977000 -23.2536 7.29953 29.7658 5.71225 47.4394 -79.4827 30.9015 -78.4751 7.05478 TIMING: 43977000 CPU: 25224.5, 0.00891743/step Wall: 25224.5, 0.00891743/step, 14.9193 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43977000 1958.6011 10208.7709 6777.2580 82.9154 -67586.3052 -815.2163 0.0000 0.0000 21864.6013 -27509.3748 308.9797 -49373.9762 -27326.8053 310.5157 -359.4545 -338.1162 310711.9243 10.8986 10.4135 PRESSURE: 43977500 166.109 89.1662 212.791 89.1662 -122.381 -333.155 212.791 -333.155 -14.561 GPRESSURE: 43977500 154.363 56.502 195.513 193.008 -153.13 -386.421 23.3081 -317.275 80.5409 PRESSAVG: 43977500 83.5166 30.9209 37.0406 30.9209 -43.304 -48.0035 37.0406 -48.0035 -4.55399 GPRESSAVG: 43977500 84.8327 31.7605 36.9202 32.7695 -43.9877 -47.883 39.9262 -47.4051 -4.67115 TIMING: 43977500 CPU: 25229, 0.00892939/step Wall: 25229, 0.00892939/step, 14.9381 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43977500 1884.7372 10262.0393 6843.6885 80.5955 -67917.2285 -570.4172 0.0000 0.0000 21912.1594 -27504.4258 309.6518 -49416.5852 -27335.6272 309.1642 9.7223 27.2578 310044.9108 11.8862 12.0580 PRESSURE: 43978000 -491.663 -95.1832 -435.994 -95.1832 -225.99 -434.404 -435.994 -434.404 -42.0961 GPRESSURE: 43978000 -532.246 -98.3584 -312.424 -71.6632 -77.9145 -276.033 -339.533 -328.165 -81.8386 PRESSAVG: 43978000 70.8903 50.5838 -47.1022 50.5838 -82.6578 -78.3957 -47.1022 -78.3957 15.5719 GPRESSAVG: 43978000 70.9707 51.5831 -47.4911 50.0276 -82.1491 -77.6249 -44.2153 -78.4117 15.6962 TIMING: 43978000 CPU: 25233.4, 0.00894214/step Wall: 25233.4, 0.00894214/step, 14.9582 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43978000 1894.1370 10263.8884 6802.6367 79.3483 -67576.2536 -943.4818 0.0000 0.0000 21889.1565 -27590.5685 309.3267 -49479.7250 -27417.1225 309.5155 -253.2499 -230.6665 311246.2212 1.2681 1.5059 LDB: ============= START OF LOAD BALANCING ============== 25236.3 LDB: ============== END OF LOAD BALANCING =============== 25236.3 LDB: =============== DONE WITH MIGRATION ================ 25236.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25236.6 LDB: Largest compute 116 load 0.037008 is 12.3% of average load 0.301856 LDB: Average compute 0.011415 is 3.8% of average load 0.301856 LDB: TIME 25236.6 LOAD: AVG 0.301856 MAX 0.339309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25236.6 LOAD: AVG 0.301856 MAX 0.339309 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25236.6 LOAD: AVG 0.301856 MAX 0.319911 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25236.6 LDB: =============== DONE WITH MIGRATION ================ 25236.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43978500 -246.302 -101.866 -0.312191 -101.866 95.6049 -200.479 -0.312191 -200.479 -780.524 GPRESSURE: 43978500 -102.658 -132.595 -162.343 -219.544 39.7277 -225.462 134.528 -46.2757 -757.937 PRESSAVG: 43978500 -7.13946 63.0626 1.43525 63.0626 33.6628 -57.2691 1.43525 -57.2691 -10.5675 GPRESSAVG: 43978500 -6.80056 64.4724 0.442038 64.7237 33.8108 -57.5209 1.742 -57.1917 -10.1561 TIMING: 43978500 CPU: 25237.9, 0.00895112/step Wall: 25237.9, 0.00895112/step, 14.972 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43978500 1855.1679 10340.9818 6789.0495 92.2727 -67334.5977 -830.3214 0.0000 0.0000 21675.1722 -27412.2750 306.3028 -49087.4472 -27230.5369 309.3047 -310.4071 -273.6224 311099.2512 5.3186 5.6181 PRESSURE: 43979000 -209.23 -315.713 -48.7674 -315.713 274.635 59.3102 -48.7674 59.3102 -417.441 GPRESSURE: 43979000 -222.838 -71.1375 -89.6684 -21.026 179.927 -105.216 81.9585 296.9 -311.059 PRESSAVG: 43979000 -54.4351 70.4374 4.87578 70.4374 37.351 -56.3773 4.87578 -56.3773 -7.88149 GPRESSAVG: 43979000 -57.1594 72.6904 3.60775 67.8465 38.987 -55.9853 4.50741 -57.7253 -5.78314 TIMING: 43979000 CPU: 25242.4, 0.0089326/step Wall: 25242.4, 0.0089326/step, 14.9398 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43979000 1820.2768 10259.0811 6801.5839 76.9614 -67576.7739 -776.2326 0.0000 0.0000 22017.4555 -27377.6477 311.1398 -49395.1032 -27197.5722 309.1074 -117.3452 -117.9900 311097.6143 -8.3218 -7.9852 PRESSURE: 43979500 380.878 -282.479 150.689 -282.479 -157.494 -452.764 150.689 -452.764 139.773 GPRESSURE: 43979500 585.022 -143.92 281.428 -226.903 -180.023 -355.893 196.623 -335.607 88.1549 PRESSAVG: 43979500 -36.7273 45.3006 -27.3452 45.3006 40.1815 -0.622934 -27.3452 -0.622934 28.9532 GPRESSAVG: 43979500 -35.0764 45.2797 -26.1695 46.4118 39.7945 -1.79848 -27.3444 0.26791 28.8856 TIMING: 43979500 CPU: 25246.8, 0.00885936/step Wall: 25246.8, 0.00885936/step, 14.816 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43979500 1897.5375 10393.5698 6855.3913 75.6308 -67806.4196 -464.9991 0.0000 0.0000 21932.8470 -27116.4424 309.9441 -49049.2894 -26931.7009 310.7504 121.0524 164.3846 310461.2757 10.8024 11.2013 LDB: ============= START OF LOAD BALANCING ============== 25250.5 LDB: ============== END OF LOAD BALANCING =============== 25250.5 LDB: =============== DONE WITH MIGRATION ================ 25250.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25250.9 LDB: Largest compute 90 load 0.038254 is 12.6% of average load 0.303600 LDB: Average compute 0.011403 is 3.8% of average load 0.303600 LDB: TIME 25250.9 LOAD: AVG 0.3036 MAX 0.329998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25250.9 LOAD: AVG 0.3036 MAX 0.329998 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25250.9 LOAD: AVG 0.3036 MAX 0.321381 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25250.9 LDB: =============== DONE WITH MIGRATION ================ 25250.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 43980000 WRITING COORDINATES TO RESTART FILE AT STEP 43980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43980000 -121.512 -61.4813 253.419 -61.4813 548.855 -30.6655 253.419 -30.6655 142.798 GPRESSURE: 43980000 -34.4275 98.5437 253.687 -243.002 599.509 121.208 181.047 71.5906 40.8182 PRESSAVG: 43980000 14.4331 8.66165 -15.6471 8.66165 56.1818 -87.4077 -15.6471 -87.4077 -9.79419 GPRESSAVG: 43980000 15.0968 9.45532 -12.3911 7.89461 53.824 -87.1964 -16.9755 -87.5741 -10.9233 TIMING: 43980000 CPU: 25251.3, 0.00897727/step Wall: 25251.3, 0.00897727/step, 15.012 hours remaining, 3732.339844 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: 43980000 1903.4033 10399.1609 6845.7067 75.8157 -67907.6333 -572.4447 0.0000 0.0000 21922.8553 -27333.1361 309.8029 -49255.9914 -27160.7676 310.9732 190.0472 201.9667 310715.2673 20.2736 19.3325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43980000 PRESSURE: 43980500 158.445 -327.614 -63.0469 -327.614 478.447 41.196 -63.0469 41.196 -449.082 GPRESSURE: 43980500 39.2821 -337.859 -78.3939 -201.064 488.023 113.423 -85.6383 35.9491 -333.783 PRESSAVG: 43980500 23.6044 56.4656 25.7081 56.4656 -21.5828 -74.2126 25.7081 -74.2126 -0.557457 GPRESSAVG: 43980500 23.8938 55.3008 23.1505 53.649 -22.2093 -72.9531 26.4968 -75.7758 -1.57065 TIMING: 43980500 CPU: 25255.7, 0.0089037/step Wall: 25255.7, 0.0089037/step, 14.8877 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43980500 1912.4216 10342.9281 6860.2604 85.6020 -67733.2997 -648.9686 0.0000 0.0000 21850.4930 -27330.5632 308.7803 -49181.0562 -27168.8170 310.7255 62.6032 64.5072 310551.8985 0.4881 0.0379 PRESSURE: 43981000 595.609 -413.72 407.336 -413.72 699.607 -135.181 407.336 -135.181 177.971 GPRESSURE: 43981000 703.654 -82.7605 347.407 -444.485 735.462 -131.883 611.091 -115.747 120.818 PRESSAVG: 43981000 15.3979 82.3132 3.38173 82.3132 20.7533 26.7474 3.38173 26.7474 -2.92075 GPRESSAVG: 43981000 17.2512 81.2942 2.0461 84.2845 19.2733 26.087 2.43958 25.6788 -2.46779 TIMING: 43981000 CPU: 25260.2, 0.00893948/step Wall: 25260.2, 0.00893948/step, 14.9463 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43981000 1873.9414 10434.7815 6770.6667 89.3419 -67550.3004 -719.6288 0.0000 0.0000 21980.5358 -27120.6621 310.6181 -49101.1979 -26954.8745 311.0983 491.0625 519.9780 309425.1136 11.0768 11.3522 LDB: ============= START OF LOAD BALANCING ============== 25264.8 LDB: ============== END OF LOAD BALANCING =============== 25264.8 LDB: =============== DONE WITH MIGRATION ================ 25264.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25265.2 LDB: Largest compute 2605 load 0.037866 is 12.6% of average load 0.301297 LDB: Average compute 0.011381 is 3.8% of average load 0.301297 LDB: TIME 25265.2 LOAD: AVG 0.301297 MAX 0.331958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25265.2 LOAD: AVG 0.301297 MAX 0.331958 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25265.2 LOAD: AVG 0.301297 MAX 0.318152 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25265.2 LDB: =============== DONE WITH MIGRATION ================ 25265.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 43981500 255.244 479.591 -41.3036 479.591 321.854 131.743 -41.3036 131.743 22.278 GPRESSURE: 43981500 181.55 363.558 -5.87369 534.244 332.497 -9.39706 131.091 -28.6304 110.036 PRESSAVG: 43981500 -23.8235 80.1983 19.8735 80.1983 -11.7729 -18.6066 19.8735 -18.6066 13.4426 GPRESSAVG: 43981500 -24.3106 80.2952 18.9691 80.2217 -12.0171 -19.0475 22.6335 -17.9224 13.0175 TIMING: 43981500 CPU: 25264.7, 0.00897208/step Wall: 25264.7, 0.00897208/step, 14.9996 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43981500 1819.6951 10352.1819 6823.5634 82.2790 -67591.6032 -705.7542 0.0000 0.0000 21931.9507 -27287.6873 309.9315 -49219.6380 -27113.3636 309.7077 199.7919 208.0277 310276.2747 -7.3846 -7.7700 PRESSURE: 43982000 34.3128 100.797 163.314 100.797 199.466 225.414 163.314 225.414 -350.419 GPRESSURE: 43982000 157.794 92.5988 193.9 252.243 66.5408 349.155 436.215 230.915 -335.945 PRESSAVG: 43982000 -27.3503 27.9465 -93.1453 27.9465 -33.4796 27.6045 -93.1453 27.6045 25.7462 GPRESSAVG: 43982000 -26.3416 27.6286 -93.2538 27.25 -33.5362 28.1629 -93.7641 26.8648 25.4163 TIMING: 43982000 CPU: 25269.2, 0.00898665/step Wall: 25269.2, 0.00898665/step, 15.0227 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43982000 1866.7131 10421.2182 6820.8356 83.9833 -67594.0768 -736.2839 0.0000 0.0000 22082.0833 -27055.5271 312.0531 -49137.6104 -26876.5325 310.0988 -38.8801 -37.2034 310823.2633 -11.6946 -11.4872 PRESSURE: 43982500 -89.4256 385.071 -390.753 385.071 -942.094 139.142 -390.753 139.142 -817.794 GPRESSURE: 43982500 -168.198 206.759 -287.007 383.833 -915.189 56.827 -162.907 62.4632 -671.513 PRESSAVG: 43982500 76.9671 45.179 -24.3524 45.179 36.0404 2.73118 -24.3524 2.73118 -1.21519 GPRESSAVG: 43982500 77.7036 44.6659 -25.3772 43.9801 33.6201 3.41808 -23.0153 0.860105 -1.16818 TIMING: 43982500 CPU: 25273.7, 0.00894591/step Wall: 25273.7, 0.00894591/step, 14.9533 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43982500 1856.1040 10483.0326 6867.7919 82.5349 -67586.9770 -806.4590 0.0000 0.0000 21887.6672 -27216.3055 309.3057 -49103.9726 -27049.9906 311.8926 -616.4378 -584.9667 310960.6671 37.2641 36.7185 LDB: ============= START OF LOAD BALANCING ============== 25279.2 LDB: ============== END OF LOAD BALANCING =============== 25279.2 LDB: =============== DONE WITH MIGRATION ================ 25279.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25279.6 LDB: Largest compute 280 load 0.037127 is 12.3% of average load 0.301825 LDB: Average compute 0.011370 is 3.8% of average load 0.301825 LDB: TIME 25279.6 LOAD: AVG 0.301825 MAX 0.324086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25279.6 LOAD: AVG 0.301825 MAX 0.324086 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25279.6 LOAD: AVG 0.301825 MAX 0.319063 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25279.6 LDB: =============== DONE WITH MIGRATION ================ 25279.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43983000 -569.376 -149.4 -47.1325 -149.4 -357.83 642.887 -47.1325 642.887 -336.141 GPRESSURE: 43983000 -543.76 -37.5299 25.3755 -134.089 -248.775 576.139 101.01 607.006 -452.575 PRESSAVG: 43983000 21.0739 14.9175 -23.7783 14.9175 3.55886 15.6024 -23.7783 15.6024 -27.3664 GPRESSAVG: 43983000 17.9679 15.0236 -22.7895 17.0088 3.9957 12.3002 -25.6596 15.785 -27.4381 TIMING: 43983000 CPU: 25278.2, 0.00896136/step Wall: 25278.2, 0.00896136/step, 14.9779 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43983000 1867.6028 10294.7347 6797.7037 74.9009 -67750.1045 -850.7327 0.0000 0.0000 21887.6874 -27678.2076 309.3060 -49565.8950 -27505.6680 309.3648 -421.1156 -415.0369 309870.0568 -0.9112 -1.8248 PRESSURE: 43983500 301.847 -219.011 42.3454 -219.011 106.874 -17.8374 42.3454 -17.8374 -654.553 GPRESSURE: 43983500 331.239 -237.467 -75.6677 -112.566 125.263 -8.12487 83.8238 97.5205 -596.849 PRESSAVG: 43983500 59.696 21.1392 -40.3584 21.1392 -25.9171 -51.1134 -40.3584 -51.1134 -6.65494 GPRESSAVG: 43983500 60.9935 20.1181 -40.903 18.599 -25.2844 -49.4995 -40.7938 -50.5362 -6.86771 TIMING: 43983500 CPU: 25282.6, 0.00890322/step Wall: 25282.6, 0.00890322/step, 14.8795 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43983500 1916.1237 10196.8994 6845.4852 85.4116 -68140.8866 -416.6618 0.0000 0.0000 21847.5989 -27666.0295 308.7395 -49513.6283 -27486.9740 309.1513 -81.9439 -46.7824 310499.9521 9.0413 9.6138 PRESSURE: 43984000 -85.4062 -23.9149 155.083 -23.9149 37.1227 -80.8545 155.083 -80.8545 -161.176 GPRESSURE: 43984000 43.1354 -76.7128 283.015 -20.4195 -64.2062 -218.133 34.0352 -193.076 -172.419 PRESSAVG: 43984000 12.0939 21.3482 15.1745 21.3482 -69.2471 -18.6374 15.1745 -18.6374 -24.855 GPRESSAVG: 43984000 11.5148 21.5691 16.1841 22.5764 -69.2764 -17.357 12.5957 -17.6724 -24.0138 TIMING: 43984000 CPU: 25287.1, 0.00901501/step Wall: 25287.1, 0.00901501/step, 15.0651 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43984000 1877.6051 10290.8313 6815.8893 71.1963 -67751.0809 -582.5244 0.0000 0.0000 21878.3036 -27399.7798 309.1734 -49278.0834 -27223.0482 309.7090 -69.8197 -64.4965 310733.6123 -27.3361 -27.2585 PRESSURE: 43984500 -268.159 -309.077 371.072 -309.077 217.884 -82.9613 371.072 -82.9613 -1226.47 GPRESSURE: 43984500 -102.809 -205.392 482.071 -245.622 97.053 71.7045 115.894 34.9775 -1239.75 PRESSAVG: 43984500 -26.8523 58.2616 25.6607 58.2616 68.2257 -7.90726 25.6607 -7.90726 5.68784 GPRESSAVG: 43984500 -26.5203 58.2481 25.1406 60.1349 70.1634 -10.3012 27.3664 -6.59626 5.10791 TIMING: 43984500 CPU: 25291.6, 0.00896738/step Wall: 25291.6, 0.00896738/step, 14.9842 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43984500 1884.3214 10297.3357 6809.0344 88.8241 -67851.7731 -566.8000 0.0000 0.0000 21783.0893 -27555.9681 307.8278 -49339.0574 -27387.8386 309.2699 -425.5824 -415.1697 311708.2145 15.6871 16.2503 LDB: ============= START OF LOAD BALANCING ============== 25293.5 LDB: ============== END OF LOAD BALANCING =============== 25293.5 LDB: =============== DONE WITH MIGRATION ================ 25293.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25293.9 LDB: Largest compute 280 load 0.036287 is 12.1% of average load 0.299723 LDB: Average compute 0.011308 is 3.8% of average load 0.299723 LDB: TIME 25293.9 LOAD: AVG 0.299723 MAX 0.321991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25293.9 LOAD: AVG 0.299723 MAX 0.321991 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25293.9 LOAD: AVG 0.299723 MAX 0.316942 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25293.9 LDB: =============== DONE WITH MIGRATION ================ 25293.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43985000 -150.3 -219.99 123.936 -219.99 -106.065 -222.311 123.936 -222.311 372.717 GPRESSURE: 43985000 -176.469 -89.9736 166.215 -111.325 -72.6141 -186.291 43.576 -107.514 397.431 PRESSAVG: 43985000 -49.2359 90.2597 34.4928 90.2597 21.5943 -5.25631 34.4928 -5.25631 31.0361 GPRESSAVG: 43985000 -49.7883 88.8474 33.0247 90.9763 22.3322 -5.87354 32.9194 -5.61736 30.7002 TIMING: 43985000 CPU: 25296.1, 0.00897622/step Wall: 25296.1, 0.00897622/step, 14.9978 hours remaining, 3732.339844 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: 43985000 1904.0146 10347.2311 6825.9796 83.6322 -67739.9750 -702.5793 0.0000 0.0000 21953.8168 -27327.8798 310.2405 -49281.6967 -27156.0688 309.4046 38.7842 49.4493 310926.7571 1.1315 1.0814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43985000 WRITING COORDINATES TO DCD FILE AT STEP 43985000 WRITING COORDINATES TO RESTART FILE AT STEP 43985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43985500 418.725 -236.411 -181.07 -236.411 48.7093 -71.0169 -181.07 -71.0169 120.828 GPRESSURE: 43985500 238.975 -212.726 -235.82 -200.939 107.509 -27.4577 -224.755 -50.8386 212.814 PRESSAVG: 43985500 -6.40824 67.7795 45.2909 67.7795 -4.88999 -24.3106 45.2909 -24.3106 18.4683 GPRESSAVG: 43985500 -6.20709 69.5456 46.4019 68.1143 -5.26215 -23.0304 43.2807 -25.9828 18.0972 TIMING: 43985500 CPU: 25300.6, 0.00902443/step Wall: 25300.6, 0.00902443/step, 15.0771 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43985500 1879.9188 10364.6576 6811.9262 95.1672 -68029.2302 -477.1554 0.0000 0.0000 21958.0496 -27396.6662 310.3003 -49354.7159 -27221.4642 309.9346 196.0873 186.4326 310329.5269 2.3900 2.2093 PRESSURE: 43986000 286.049 424.123 162.844 424.123 -201.227 -249.889 162.844 -249.889 -3.46362 GPRESSURE: 43986000 434.916 431.691 53.7658 381.407 -95.6952 -188.258 82.3792 -86.7178 -224.891 PRESSAVG: 43986000 27.5889 81.8253 17.9858 81.8253 5.92826 9.987 17.9858 9.987 -0.316152 GPRESSAVG: 43986000 28.181 82.3095 17.7445 79.8393 5.09174 9.07663 18.3646 7.5857 -0.395777 TIMING: 43986000 CPU: 25305.1, 0.0090267/step Wall: 25305.1, 0.0090267/step, 15.0796 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43986000 1848.7073 10442.4723 6806.8119 86.3829 -67988.3854 -664.3051 0.0000 0.0000 21982.4341 -27485.8820 310.6449 -49468.3161 -27311.8617 309.3862 27.1193 38.1101 309131.6772 11.0670 10.9590 LDB: ============= START OF LOAD BALANCING ============== 25307.9 LDB: ============== END OF LOAD BALANCING =============== 25307.9 LDB: =============== DONE WITH MIGRATION ================ 25307.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25308.3 LDB: Largest compute 2777 load 0.038254 is 12.7% of average load 0.301566 LDB: Average compute 0.011372 is 3.8% of average load 0.301566 LDB: TIME 25308.3 LOAD: AVG 0.301566 MAX 0.326861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25308.3 LOAD: AVG 0.301566 MAX 0.326861 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25308.3 LOAD: AVG 0.301566 MAX 0.318523 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25308.3 LDB: =============== DONE WITH MIGRATION ================ 25308.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43986500 468.581 -87.231 -42.913 -87.231 660.018 -284.836 -42.913 -284.836 232.673 GPRESSURE: 43986500 436.37 40.8887 45.9903 52.3464 648.405 -193.43 -203.261 -126.55 318.876 PRESSAVG: 43986500 28.5227 71.5951 15.0153 71.5951 19.6801 -34.2357 15.0153 -34.2357 -21.9717 GPRESSAVG: 43986500 29.4662 69.1982 17.7996 69.9799 19.4407 -32.6719 14.1361 -34.561 -22.289 TIMING: 43986500 CPU: 25309.6, 0.00897297/step Wall: 25309.6, 0.00897297/step, 14.9886 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43986500 1853.0494 10422.5978 6833.4882 92.1738 -68304.7272 -433.9774 0.0000 0.0000 22126.9089 -27410.4865 312.6865 -49537.3954 -27238.1967 309.8692 453.7572 467.8837 310329.2310 8.7437 8.8726 PRESSURE: 43987000 -283.829 458.554 252.793 458.554 -399.954 -55.1051 252.793 -55.1051 -223.371 GPRESSURE: 43987000 -192.457 363.98 87.8713 306.568 -613.673 45.6042 199.598 -4.75952 -49.2093 PRESSAVG: 43987000 -0.549166 55.8313 10.8758 55.8313 39.2348 -4.67275 10.8758 -4.67275 35.2832 GPRESSAVG: 43987000 -0.481421 56.0404 11.5562 57.4472 37.0785 -6.77874 9.18693 -3.90074 35.0652 TIMING: 43987000 CPU: 25314.1, 0.00895085/step Wall: 25314.1, 0.00895085/step, 14.9504 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43987000 1855.4573 10333.0635 6808.1005 91.6278 -68065.7520 -543.8503 0.0000 0.0000 22152.8753 -27368.4779 313.0535 -49521.3532 -27190.1990 310.2321 -302.3843 -285.1132 310618.5124 24.6563 23.8875 PRESSURE: 43987500 96.7778 -424.738 234.924 -424.738 -199.822 -108.172 234.924 -108.172 -43.2121 GPRESSURE: 43987500 93.3354 -404.391 264.226 -585.403 -105.871 -147.614 320.63 -222.045 -102.671 PRESSAVG: 43987500 18.2049 -28.4384 -9.36544 -28.4384 -53.4047 -36.9919 -9.36544 -36.9919 14.6779 GPRESSAVG: 43987500 16.3521 -27.3776 -9.89901 -30.8021 -53.2205 -37.335 -8.52104 -35.13 13.8871 TIMING: 43987500 CPU: 25318.5, 0.00893219/step Wall: 25318.5, 0.00893219/step, 14.918 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43987500 1864.7464 10333.0204 6843.3984 80.8831 -68005.8317 -577.0764 0.0000 0.0000 21911.7179 -27549.1420 309.6455 -49460.8599 -27383.3369 309.6095 -48.7520 -38.4020 309649.1700 -6.8406 -7.6604 LDB: ============= START OF LOAD BALANCING ============== 25322.3 LDB: ============== END OF LOAD BALANCING =============== 25322.3 LDB: =============== DONE WITH MIGRATION ================ 25322.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25322.6 LDB: Largest compute 2493 load 0.039608 is 13.1% of average load 0.302073 LDB: Average compute 0.011392 is 3.8% of average load 0.302073 LDB: TIME 25322.6 LOAD: AVG 0.302073 MAX 0.322447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25322.6 LOAD: AVG 0.302073 MAX 0.322447 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25322.6 LOAD: AVG 0.302073 MAX 0.319433 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25322.7 LDB: =============== DONE WITH MIGRATION ================ 25322.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43988000 -150.934 160.644 -113.735 160.644 59.3836 4.83012 -113.735 4.83012 170.08 GPRESSURE: 43988000 -9.97191 218.367 -38.7987 94.3169 -8.68577 -156.094 -1.99101 252.407 191.295 PRESSAVG: 43988000 52.6393 4.65207 -19.8178 4.65207 -11.8323 -12.2863 -19.8178 -12.2863 -7.44055 GPRESSAVG: 43988000 51.6554 5.94999 -21.3154 3.13389 -11.4362 -10.2781 -20.751 -12.1739 -7.90438 TIMING: 43988000 CPU: 25323, 0.00897071/step Wall: 25323, 0.00897071/step, 14.9811 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43988000 1846.0384 10322.6292 6815.9450 85.9181 -67730.4245 -920.3113 0.0000 0.0000 21962.5600 -27617.6452 310.3640 -49580.2051 -27446.6538 309.2842 26.1763 57.5456 309787.5702 11.1221 10.7716 PRESSURE: 43988500 571.696 -351.734 271.668 -351.734 429.291 26.6696 271.668 26.6696 350.581 GPRESSURE: 43988500 454.222 -87.0098 131.988 -257.419 621.608 -50.6084 391.852 119.46 376.501 PRESSAVG: 43988500 2.5542 25.5619 65.7756 25.5619 -34.1689 -15.3643 65.7756 -15.3643 -16.2475 GPRESSAVG: 43988500 2.73158 25.4584 65.1055 28.2522 -34.068 -13.7654 65.2107 -14.7731 -14.778 TIMING: 43988500 CPU: 25327.5, 0.00892486/step Wall: 25327.5, 0.00892486/step, 14.9033 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43988500 1806.5979 10276.7501 6846.4113 94.6371 -67848.9979 -609.7899 0.0000 0.0000 22004.9054 -27429.4860 310.9624 -49434.3914 -27261.1959 309.4049 450.5226 484.1099 310062.0993 -15.9541 -15.3715 PRESSURE: 43989000 288.002 -386.954 -133.372 -386.954 -185.938 242.129 -133.372 242.129 -9.45543 GPRESSURE: 43989000 322.152 -180.219 -209.816 -407.747 -68.9998 229.29 -189.438 378.716 -121.809 PRESSAVG: 43989000 -15.0489 3.9161 21.5795 3.9161 -27.2726 -48.5481 21.5795 -48.5481 -5.66999 GPRESSAVG: 43989000 -15.4863 4.71859 21.4907 1.26408 -26.9918 -48.2225 21.5724 -49.1351 -5.90737 TIMING: 43989000 CPU: 25331.9, 0.00889438/step Wall: 25331.9, 0.00889438/step, 14.8511 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43989000 1812.3555 10198.1047 6868.1704 81.2520 -67863.6011 -670.0796 0.0000 0.0000 21733.9416 -27839.8565 307.1333 -49573.7982 -27660.9044 309.0592 30.8696 43.7812 309701.7249 -15.9971 -16.1285 LDB: ============= START OF LOAD BALANCING ============== 25336.6 LDB: ============== END OF LOAD BALANCING =============== 25336.6 LDB: =============== DONE WITH MIGRATION ================ 25336.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25336.9 LDB: Largest compute 125 load 0.036516 is 12.1% of average load 0.302854 LDB: Average compute 0.011417 is 3.8% of average load 0.302854 LDB: TIME 25336.9 LOAD: AVG 0.302854 MAX 0.321473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25336.9 LOAD: AVG 0.302854 MAX 0.321473 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25336.9 LOAD: AVG 0.302854 MAX 0.320211 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25336.9 LDB: =============== DONE WITH MIGRATION ================ 25336.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43989500 493.825 -60.0689 260.604 -60.0689 -136.193 -258.384 260.604 -258.384 -473.789 GPRESSURE: 43989500 547.478 -12.2865 262.005 -70.0829 -158.019 -151.172 348.095 -192.179 -416.5 PRESSAVG: 43989500 56.1741 -21.4795 53.8348 -21.4795 -34.0416 78.9516 53.8348 78.9516 -0.0215449 GPRESSAVG: 43989500 56.5216 -21.1573 53.1235 -19.5047 -35.6268 78.7511 57.2705 79.196 0.817989 TIMING: 43989500 CPU: 25336.4, 0.00899361/step Wall: 25336.4, 0.00899361/step, 15.0156 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43989500 1831.5243 10252.6509 6825.0080 78.6120 -67826.5829 -860.9001 0.0000 0.0000 21906.3564 -27793.3314 309.5698 -49699.6878 -27613.9067 307.0309 -38.7190 -9.0136 309932.9205 7.3703 7.2376 WRITING COORDINATES TO DCD FILE AT STEP 43990000 WRITING COORDINATES TO RESTART FILE AT STEP 43990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43990000 138.965 -405.942 -64.2965 -405.942 -95.0842 177.685 -64.2965 177.685 -71.3432 GPRESSURE: 43990000 158.29 -449.127 86.3979 -547.878 -65.5599 128.737 -162.305 145.441 -62.9751 PRESSAVG: 43990000 45.9488 -1.59441 -4.53515 -1.59441 -3.3892 36.2949 -4.53515 36.2949 39.997 GPRESSAVG: 43990000 46.8926 -2.47131 -3.3682 -1.53235 -4.41833 38.6435 -6.56876 34.6175 38.8898 TIMING: 43990000 CPU: 25341, 0.00916995/step Wall: 25341, 0.00916995/step, 15.3087 hours remaining, 3732.339844 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: 43990000 1846.2418 10258.5784 6912.4384 90.2477 -67956.2221 -610.1675 0.0000 0.0000 22080.2094 -27378.6740 312.0266 -49458.8834 -27199.6597 309.6140 -9.1540 9.9185 309434.2855 27.5189 27.1214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43990000 PRESSURE: 43990500 63.4317 -319.59 153.228 -319.59 286.688 163.459 153.228 163.459 180.033 GPRESSURE: 43990500 86.0197 -331.337 181.526 -229.98 390.582 181.482 266.534 106.486 76.1682 PRESSAVG: 43990500 97.9518 -18.0117 -23.1939 -18.0117 -80.5332 1.43362 -23.1939 1.43362 15.2125 GPRESSAVG: 43990500 97.137 -19.0462 -25.5084 -17.2506 -79.0648 2.61489 -22.8426 1.65369 16.9809 TIMING: 43990500 CPU: 25345.5, 0.00889347/step Wall: 25345.5, 0.00889347/step, 14.8459 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43990500 1878.2859 10346.4304 6879.0077 85.0169 -67691.1209 -677.8291 0.0000 0.0000 21867.5088 -27312.7004 309.0208 -49180.2092 -27141.5390 310.3428 176.7176 184.2565 312149.5831 10.8771 11.6844 LDB: ============= START OF LOAD BALANCING ============== 25351 LDB: ============== END OF LOAD BALANCING =============== 25351 LDB: =============== DONE WITH MIGRATION ================ 25351 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25351.3 LDB: Largest compute 2605 load 0.039014 is 13.0% of average load 0.301201 LDB: Average compute 0.011391 is 3.8% of average load 0.301201 LDB: TIME 25351.3 LOAD: AVG 0.301201 MAX 0.325157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25351.3 LOAD: AVG 0.301201 MAX 0.325157 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25351.3 LOAD: AVG 0.301201 MAX 0.318843 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25351.3 LDB: =============== DONE WITH MIGRATION ================ 25351.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 43991000 465.567 9.45992 -28.1149 9.45992 519.174 -18.8826 -28.1149 -18.8826 178.894 GPRESSURE: 43991000 362.285 190.535 111.03 -262.286 651.604 72.2641 -215.795 16.8685 215.259 PRESSAVG: 43991000 41.716 15.1764 20.2382 15.1764 15.2164 -29.0732 20.2382 -29.0732 20.5833 GPRESSAVG: 43991000 41.7506 13.8651 20.6803 15.819 12.5646 -28.8364 18.6382 -27.9968 18.8042 TIMING: 43991000 CPU: 25349.9, 0.00895088/step Wall: 25349.9, 0.00895088/step, 14.9405 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43991000 1862.4440 10270.1671 6883.3124 96.5849 -68054.7868 -538.7758 0.0000 0.0000 22064.7333 -27416.3209 311.8079 -49481.0542 -27250.3872 309.2253 387.8784 409.7163 309434.8857 25.8386 24.3731 PRESSURE: 43991500 688.275 -155.172 280.405 -155.172 104.495 -196.671 280.405 -196.671 106.374 GPRESSURE: 43991500 544.68 25.4841 239.403 -33.2302 228.738 -200.468 371.861 -110.236 185.872 PRESSAVG: 43991500 6.84402 -48.904 -49.7997 -48.904 14.7788 9.70784 -49.7997 9.70784 -4.71835 GPRESSAVG: 43991500 8.91571 -48.6706 -50.839 -46.2741 16.1298 9.87114 -47.2654 9.41332 -4.92271 TIMING: 43991500 CPU: 25354.4, 0.00898264/step Wall: 25354.4, 0.00898264/step, 14.9923 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43991500 1897.7609 10361.6932 6795.8281 88.8682 -67737.1492 -688.8576 0.0000 0.0000 21902.6087 -27379.2478 309.5168 -49281.8565 -27209.4792 309.1848 299.7146 319.7634 310020.4816 5.6348 6.7076 PRESSURE: 43992000 629.56 -155.737 -109.128 -155.737 -302.005 365.086 -109.128 365.086 -271.648 GPRESSURE: 43992000 552.994 -169.995 54.877 -7.37357 -241.46 260.171 -31.9741 -35.9504 -148.32 PRESSAVG: 43992000 -18.6431 -3.66434 -52.5055 -3.66434 36.3871 26.8145 -52.5055 26.8145 48.2074 GPRESSAVG: 43992000 -19.3179 -5.51239 -54.8512 -4.43205 36.8206 25.4013 -52.5633 26.783 48.4186 TIMING: 43992000 CPU: 25358.9, 0.00895076/step Wall: 25358.9, 0.00895076/step, 14.9378 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43992000 1871.5477 10348.3369 6836.4727 85.0450 -67669.9183 -784.9803 0.0000 0.0000 21992.7840 -27320.7122 310.7911 -49313.4962 -27150.2769 309.5809 18.6358 54.4049 310010.3309 21.9838 21.9738 PRESSURE: 43992500 492.767 -245.521 460.694 -245.521 123.994 -100.3 460.694 -100.3 362.166 GPRESSURE: 43992500 474.984 -139.641 304.562 -200.341 255.059 -164.748 329.642 -112.34 305.13 PRESSAVG: 43992500 -6.02598 -39.701 -35.2865 -39.701 40.0651 -33.894 -35.2865 -33.894 -9.36949 GPRESSAVG: 43992500 -4.17373 -38.9287 -34.7774 -39.5239 39.344 -33.5231 -35.7591 -32.9738 -10.2272 TIMING: 43992500 CPU: 25363.4, 0.00898501/step Wall: 25363.4, 0.00898501/step, 14.9937 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43992500 1832.2891 10372.3428 6824.5989 91.6271 -67831.0683 -681.0014 0.0000 0.0000 21873.8339 -27517.3779 309.1102 -49391.2119 -27346.6608 310.1964 326.3088 345.0575 310450.5952 8.2232 8.3144 LDB: ============= START OF LOAD BALANCING ============== 25365.3 LDB: ============== END OF LOAD BALANCING =============== 25365.3 LDB: =============== DONE WITH MIGRATION ================ 25365.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25365.7 LDB: Largest compute 2967 load 0.038238 is 12.7% of average load 0.301383 LDB: Average compute 0.011379 is 3.8% of average load 0.301383 LDB: TIME 25365.7 LOAD: AVG 0.301383 MAX 0.323448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25365.7 LOAD: AVG 0.301383 MAX 0.323448 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25365.7 LOAD: AVG 0.301383 MAX 0.318495 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25365.7 LDB: =============== DONE WITH MIGRATION ================ 25365.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 43993000 269.279 -275.376 167.074 -275.376 215.05 89.666 167.074 89.666 -2.50459 GPRESSURE: 43993000 388.407 -443.85 135.089 -17.2217 229.999 179.297 17.1394 334.333 -111.241 PRESSAVG: 43993000 19.2117 -22.5799 -27.5727 -22.5799 -20.5555 -16.9769 -27.5727 -16.9769 17.569 GPRESSAVG: 43993000 19.0628 -20.0842 -28.7973 -22.4645 -19.9046 -13.778 -27.1505 -17.4563 18.5943 TIMING: 43993000 CPU: 25367.9, 0.00898521/step Wall: 25367.9, 0.00898521/step, 14.9928 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43993000 1835.0960 10410.9926 6857.6717 82.6146 -67743.8527 -724.5928 0.0000 0.0000 21861.3927 -27420.6779 308.9344 -49282.0706 -27261.2012 309.7597 160.6079 169.0549 310581.2149 5.4084 5.9175 PRESSURE: 43993500 701.009 -60.4884 -165.87 -60.4884 537.412 473.839 -165.87 473.839 65.2197 GPRESSURE: 43993500 848.824 50.9086 -229.422 71.9899 418.263 456.345 -150.757 460.288 90.4227 PRESSAVG: 43993500 -21.1901 22.0602 -6.99755 22.0602 -7.75695 -8.59276 -6.99755 -8.59276 15.7392 GPRESSAVG: 43993500 -19.4977 20.8555 -6.69631 23.3683 -7.31314 -10.0336 -6.40338 -9.69451 15.3784 TIMING: 43993500 CPU: 25372.4, 0.00900003/step Wall: 25372.4, 0.00900003/step, 15.0163 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43993500 1869.2068 10458.7076 6877.5499 80.7261 -67760.6231 -513.2700 0.0000 0.0000 22092.0335 -26895.6694 312.1937 -48987.7029 -26719.0247 311.6622 434.5472 452.5032 310654.9426 -4.4026 -3.8108 PRESSURE: 43994000 -385.714 104.833 -310.678 104.833 -670.302 -409.594 -310.678 -409.594 -17.4714 GPRESSURE: 43994000 -273.398 217.89 -339.95 20.998 -630.972 -409.955 -316.467 -389.917 -70.1319 PRESSAVG: 43994000 17.5943 -1.25234 54.2351 -1.25234 -38.5491 -36.3996 54.2351 -36.3996 -10.9242 GPRESSAVG: 43994000 19.0269 -0.567195 54.0593 -2.05675 -39.0654 -37.3457 51.9416 -37.8313 -11.028 TIMING: 43994000 CPU: 25376.9, 0.00893758/step Wall: 25376.9, 0.00893758/step, 14.9109 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43994000 1931.7315 10418.9533 6827.6727 85.6594 -67596.1223 -766.1457 0.0000 0.0000 22039.9998 -27058.2512 311.4584 -49098.2510 -26889.5740 312.2081 -357.8293 -324.8338 312082.0329 -10.6263 -10.3555 LDB: ============= START OF LOAD BALANCING ============== 25379.7 LDB: ============== END OF LOAD BALANCING =============== 25379.7 LDB: =============== DONE WITH MIGRATION ================ 25379.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25380.1 LDB: Largest compute 280 load 0.038801 is 12.9% of average load 0.301669 LDB: Average compute 0.011347 is 3.8% of average load 0.301669 LDB: TIME 25380.1 LOAD: AVG 0.301669 MAX 0.325795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25380.1 LOAD: AVG 0.301669 MAX 0.325795 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25380.1 LOAD: AVG 0.301669 MAX 0.31963 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25380.1 LDB: =============== DONE WITH MIGRATION ================ 25380.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 43994500 647.173 -83.043 -38.9031 -83.043 -96.911 177.077 -38.9031 177.077 356.188 GPRESSURE: 43994500 716.423 -24.7916 168.151 -28.9753 -132.159 216.383 -115.878 69.094 330.22 PRESSAVG: 43994500 35.3334 31.6588 -16.2923 31.6588 -18.1635 -38.0641 -16.2923 -38.0641 1.91941 GPRESSAVG: 43994500 33.5539 30.9983 -14.8361 34.575 -17.7242 -39.9378 -15.652 -37.5741 2.12345 TIMING: 43994500 CPU: 25381.3, 0.00898349/step Wall: 25381.3, 0.00898349/step, 14.9862 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43994500 1864.1525 10372.9006 6943.6285 79.5082 -67932.5771 -288.1161 0.0000 0.0000 22078.7082 -26881.7952 312.0054 -48960.5034 -26709.7113 312.3895 302.1500 304.8277 311847.3663 6.3631 5.9844 WRITING COORDINATES TO DCD FILE AT STEP 43995000 WRITING COORDINATES TO RESTART FILE AT STEP 43995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43995000 122.177 77.9434 -47.8061 77.9434 69.7416 -42.202 -47.8061 -42.202 14.3764 GPRESSURE: 43995000 176.172 244.72 -84.4483 62.5403 49.5824 -115.621 134.908 -44.6555 77.7187 PRESSAVG: 43995000 55.4836 -19.145 19.3958 -19.145 28.0781 -22.5159 19.3958 -22.5159 -6.90872 GPRESSAVG: 43995000 56.6073 -16.913 15.708 -18.8874 28.2709 -24.0099 18.0693 -21.9646 -6.78359 TIMING: 43995000 CPU: 25385.8, 0.00891537/step Wall: 25385.8, 0.00891537/step, 14.8713 hours remaining, 3732.339844 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: 43995000 1872.1843 10392.3890 6886.7175 84.3777 -67622.1562 -530.6419 0.0000 0.0000 22125.1812 -26791.9483 312.6621 -48917.1296 -26621.5609 312.6595 68.7651 101.1578 311758.3904 25.5510 26.0316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43995000 PRESSURE: 43995500 278.27 -14.5351 199.891 -14.5351 -319.614 42.6295 199.891 42.6295 -271.654 GPRESSURE: 43995500 413.263 -171.147 34.841 123.385 -306.126 96.8199 119.794 92.5597 -332.55 PRESSAVG: 43995500 -11.0382 42.4813 14.671 42.4813 6.27661 -5.14583 14.671 -5.14583 6.64608 GPRESSAVG: 43995500 -9.93588 40.0344 17.08 43.3892 7.03409 -5.08424 17.1006 -7.90751 6.77588 TIMING: 43995500 CPU: 25390.3, 0.00894376/step Wall: 25390.3, 0.00894375/step, 14.9174 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43995500 1933.0191 10278.0195 6862.3207 83.1461 -67782.0283 -594.9571 0.0000 0.0000 22163.1574 -27057.3227 313.1988 -49220.4801 -26889.1951 312.0618 -104.3325 -75.1376 310870.8786 0.6282 1.2914 LDB: ============= START OF LOAD BALANCING ============== 25394 LDB: ============== END OF LOAD BALANCING =============== 25394 LDB: =============== DONE WITH MIGRATION ================ 25394 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25394.4 LDB: Largest compute 118 load 0.037019 is 12.3% of average load 0.300675 LDB: Average compute 0.011344 is 3.8% of average load 0.300675 LDB: TIME 25394.4 LOAD: AVG 0.300675 MAX 0.321346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25394.4 LOAD: AVG 0.300675 MAX 0.321346 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25394.4 LOAD: AVG 0.300675 MAX 0.318587 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25394.4 LDB: =============== DONE WITH MIGRATION ================ 25394.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 43996000 -63.9687 -144.142 -272.204 -144.142 -602.728 402.312 -272.204 402.312 -359.995 GPRESSURE: 43996000 -126.115 54.63 -268.97 -106.907 -489.095 292.02 -295.441 395.419 -376.804 PRESSAVG: 43996000 5.25835 -9.61379 42.3824 -9.61379 0.257013 2.06417 42.3824 2.06417 -0.308298 GPRESSAVG: 43996000 3.96963 -7.37596 44.7966 -9.78849 -1.27511 2.49947 41.7701 1.99676 -0.149758 TIMING: 43996000 CPU: 25394.7, 0.00890599/step Wall: 25394.7, 0.00890599/step, 14.8532 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43996000 1905.2611 10380.7645 6843.6787 83.8720 -67879.3263 -401.0621 0.0000 0.0000 21962.2451 -27104.5669 310.3596 -49066.8120 -26930.9467 311.0508 -342.2307 -330.6715 312537.5228 1.7357 0.8483 PRESSURE: 43996500 116.966 -221.05 -119.583 -221.05 370.223 15.8093 -119.583 15.8093 450.732 GPRESSURE: 43996500 205.346 -397.19 -251.701 -176.302 323.787 65.4055 -64.6619 9.82642 431.525 PRESSAVG: 43996500 -10.9418 -13.4824 21.736 -13.4824 -21.9377 -41.9689 21.736 -41.9689 11.7318 GPRESSAVG: 43996500 -9.85764 -13.0529 20.9015 -14.4028 -22.2541 -41.4359 20.2345 -42.2112 12.5037 TIMING: 43996500 CPU: 25399.1, 0.00883168/step Wall: 25399.1, 0.00883168/step, 14.7281 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43996500 1871.9541 10478.8477 6857.8206 74.3688 -67675.0403 -562.0775 0.0000 0.0000 21931.4980 -27022.6288 309.9251 -48954.1268 -26859.7611 311.2231 312.6401 320.2194 312555.4549 -7.0492 -6.5360 PRESSURE: 43997000 -113.002 37.4381 -247.991 37.4381 -197.129 123.119 -247.991 123.119 -888.573 GPRESSURE: 43997000 -62.2118 -89.0069 -267.107 79.4591 -331.285 145.35 -31.9859 353.908 -667.021 PRESSAVG: 43997000 5.7406 53.6604 -32.1584 53.6604 12.2743 55.4746 -32.1584 55.4746 7.28933 GPRESSAVG: 43997000 6.73428 53.9975 -32.5122 52.0261 10.9182 56.478 -32.8824 58.4464 6.33905 TIMING: 43997000 CPU: 25403.6, 0.00889393/step Wall: 25403.6, 0.00889393/step, 14.8306 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43997000 1917.2361 10462.1828 6892.2868 97.2991 -67746.5157 -659.1498 0.0000 0.0000 21935.6055 -27101.0551 309.9831 -49036.6606 -26920.6923 310.7533 -399.5679 -353.5062 311500.8583 8.4347 7.9972 LDB: ============= START OF LOAD BALANCING ============== 25408.2 LDB: ============== END OF LOAD BALANCING =============== 25408.2 LDB: =============== DONE WITH MIGRATION ================ 25408.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25408.6 LDB: Largest compute 104 load 0.038827 is 12.9% of average load 0.300592 LDB: Average compute 0.011352 is 3.8% of average load 0.300592 LDB: TIME 25408.6 LOAD: AVG 0.300592 MAX 0.322749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25408.6 LOAD: AVG 0.300592 MAX 0.322749 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25408.6 LOAD: AVG 0.300592 MAX 0.31742 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25408.6 LDB: =============== DONE WITH MIGRATION ================ 25408.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 43997500 -955.782 20.4051 74.7598 20.4051 -212.35 -467.913 74.7598 -467.913 -17.7437 GPRESSURE: 43997500 -820.742 258.644 -49.9219 31.9278 -142.192 -463.093 192.904 -206.869 -106.98 PRESSAVG: 43997500 -55.4484 68.7839 14.5496 68.7839 -9.27688 51.5214 14.5496 51.5214 -1.41933 GPRESSAVG: 43997500 -55.5636 70.5926 14.1559 70.2553 -7.19457 52.2189 13.9498 50.634 -1.96502 TIMING: 43997500 CPU: 25408.1, 0.00897641/step Wall: 25408.1, 0.00897641/step, 14.9669 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43997500 1889.5688 10358.2107 6879.2283 74.3819 -67635.0938 -655.9865 0.0000 0.0000 22040.0713 -27049.6194 311.4594 -49089.6907 -26879.2166 311.1933 -395.2921 -356.6381 312583.7968 -22.0482 -21.5744 PRESSURE: 43998000 -474.504 221.52 -55.9332 221.52 -120.334 56.0845 -55.9332 56.0845 238.351 GPRESSURE: 43998000 -388.445 98.523 -177.298 56.448 -139.96 -48.7369 -77.4667 -215.314 330.978 PRESSAVG: 43998000 -8.33282 28.3223 -31.871 28.3223 -65.5866 54.1159 -31.871 54.1159 9.37669 GPRESSAVG: 43998000 -9.39257 25.9055 -33.6061 29.0764 -65.8941 51.4466 -33.4649 53.0909 9.67237 TIMING: 43998000 CPU: 25412.5, 0.0088651/step Wall: 25412.5, 0.0088651/step, 14.7801 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43998000 1905.3400 10264.7558 6886.0945 73.4376 -67791.6978 -562.3328 0.0000 0.0000 22016.9693 -27207.4334 311.1329 -49224.4027 -27025.7682 309.9637 -118.8292 -65.8091 312661.0408 -21.5143 -21.8714 PRESSURE: 43998500 193.928 333.175 -80.7755 333.175 -447.992 -204.31 -80.7755 -204.31 508.119 GPRESSURE: 43998500 270.752 403.201 -107.215 175.677 -404.38 -318.317 -220.115 -20.5492 423.945 PRESSAVG: 43998500 71.6309 16.708 -59.9994 16.708 -20.5837 -46.7205 -59.9994 -46.7205 -13.3724 GPRESSAVG: 43998500 71.2756 17.2618 -59.5636 17.2176 -21.4745 -47.3264 -61.4463 -47.649 -12.2563 TIMING: 43998500 CPU: 25417, 0.008955/step Wall: 25417, 0.008955/step, 14.9287 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43998500 1848.2997 10303.6525 6873.8351 83.4938 -67610.7893 -642.1628 0.0000 0.0000 22043.2399 -27100.4311 311.5042 -49143.6710 -26930.6253 310.8563 84.6852 96.7726 312279.6261 12.5583 12.5149 LDB: ============= START OF LOAD BALANCING ============== 25422.5 LDB: ============== END OF LOAD BALANCING =============== 25422.5 LDB: =============== DONE WITH MIGRATION ================ 25422.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25422.9 LDB: Largest compute 2778 load 0.035805 is 11.9% of average load 0.300790 LDB: Average compute 0.011355 is 3.8% of average load 0.300790 LDB: TIME 25422.9 LOAD: AVG 0.30079 MAX 0.325512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25422.9 LOAD: AVG 0.30079 MAX 0.325512 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25422.9 LOAD: AVG 0.30079 MAX 0.318834 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25422.9 LDB: =============== DONE WITH MIGRATION ================ 25422.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 43999000 469.69 39.84 -65.289 39.84 157.75 180.297 -65.289 180.297 649.625 GPRESSURE: 43999000 442.567 -209.186 -287.747 213.458 277.672 84.0771 7.75955 117.714 611.456 PRESSAVG: 43999000 88.2068 -48.6784 -26.4334 -48.6784 -73.3845 -66.6539 -26.4334 -66.6539 6.73666 GPRESSAVG: 43999000 89.2104 -49.8089 -25.8011 -48.0796 -72.8159 -68.8104 -25.7547 -65.0985 5.11094 TIMING: 43999000 CPU: 25421.5, 0.00896522/step Wall: 25421.5, 0.00896522/step, 14.9445 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43999000 1855.4734 10397.2726 6819.8476 88.9254 -67879.8563 -459.8744 0.0000 0.0000 22046.5059 -27131.7057 311.5503 -49178.2117 -26959.8961 311.6222 425.6883 443.8983 311585.9774 7.1863 7.1685 PRESSURE: 43999500 60.3051 -590.919 381.573 -590.919 39.3306 222.829 381.573 222.829 30.8872 GPRESSURE: 43999500 -11.6364 -332.765 195.762 -528.89 72.4437 233.07 104.051 288.419 117.987 PRESSAVG: 43999500 16.1348 10.4283 20.3597 10.4283 12.1352 8.55064 20.3597 8.55064 -20.4138 GPRESSAVG: 43999500 16.3991 11.4999 18.6506 9.41013 11.4696 9.07809 20.7606 9.3829 -20.7324 TIMING: 43999500 CPU: 25425.9, 0.00892949/step Wall: 25425.9, 0.00892949/step, 14.8837 hours remaining, 3732.339844 MB of memory in use. ENERGY: 43999500 1887.2645 10194.9023 6852.6533 77.9415 -67953.1744 -550.6723 0.0000 0.0000 22111.8066 -27379.2784 312.4731 -49491.0850 -27209.1481 310.7883 43.5076 59.5981 310782.6056 2.6187 2.3788 PRESSURE: 44000000 -366.639 37.1173 355.131 37.1173 145.137 -34.7782 355.131 -34.7782 331.015 GPRESSURE: 44000000 -391.654 233.839 388.859 2.33232 282.532 15.2396 147.024 137.75 267.861 PRESSAVG: 44000000 1.79444 -24.9333 -29.4899 -24.9333 8.18892 36.6133 -29.4899 36.6133 20.9373 GPRESSAVG: 44000000 1.985 -27.0027 -28.9085 -27.3632 9.52729 40.6656 -31.4283 34.2099 20.9877 TIMING: 44000000 CPU: 25430.4, 0.00889799/step Wall: 25430.4, 0.00889799/step, 14.83 hours remaining, 3732.339844 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: 44000000 1902.4633 10483.0169 6900.5668 76.1698 -67996.0173 -626.2038 0.0000 0.0000 21835.7146 -27424.2898 308.5715 -49260.0044 -27249.9417 310.6481 36.5045 52.9130 310511.8608 10.3069 10.8333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000000 WRITING COORDINATES TO DCD FILE AT STEP 44000000 WRITING COORDINATES TO RESTART FILE AT STEP 44000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44000500 193.622 -279.218 -365.152 -279.218 -191.476 129.112 -365.152 129.112 -394.069 GPRESSURE: 44000500 217.799 -272.604 -236.485 -287.924 -140.104 318.535 -292.838 75.8912 -364.8 PRESSAVG: 44000500 9.82349 -21.8908 -38.5712 -21.8908 20.4541 -51.7997 -38.5712 -51.7997 11.4806 GPRESSAVG: 44000500 10.0879 -20.9129 -37.4044 -21.1443 20.7286 -51.1829 -39.931 -51.9228 12.131 TIMING: 44000500 CPU: 25434.9, 0.00895953/step Wall: 25434.9, 0.00895953/step, 14.9313 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44000500 1821.1726 10453.5601 6854.4702 86.0997 -68032.6019 -463.5837 0.0000 0.0000 21945.7500 -27335.1330 310.1265 -49280.8830 -27162.9898 309.8868 -130.6410 -95.7019 311662.2607 13.9194 14.3158 LDB: ============= START OF LOAD BALANCING ============== 25436.8 LDB: ============== END OF LOAD BALANCING =============== 25436.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25436.8 LDB: ============= START OF LOAD BALANCING ============== 25437.2 LDB: Largest compute 93 load 0.038086 is 12.7% of average load 0.300159 LDB: Average compute 0.011342 is 3.8% of average load 0.300159 LDB: TIME 25437.2 LOAD: AVG 0.300159 MAX 0.326611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25437.2 LOAD: AVG 0.300159 MAX 0.326611 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25437.2 LOAD: AVG 0.300159 MAX 0.317728 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25437.2 LDB: =============== DONE WITH MIGRATION ================ 25437.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44001000 -70.3654 370.024 -172.725 370.024 -175.438 184.877 -172.725 184.877 480.05 GPRESSURE: 44001000 -50.423 381.274 -242.859 137.424 -178.496 181.572 -289.372 20.2947 424.404 PRESSAVG: 44001000 -15.7749 25.9282 14.5134 25.9282 -40.7691 21.8779 14.5134 21.8779 7.76781 GPRESSAVG: 44001000 -15.1142 24.817 14.6002 28.2017 -42.2085 20.1958 15.5733 22.5477 7.44769 TIMING: 44001000 CPU: 25439.3, 0.00891007/step Wall: 25439.3, 0.00891007/step, 14.8476 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44001000 1886.4931 10208.8113 6828.7681 81.1229 -68051.6370 -453.4525 0.0000 0.0000 22022.4182 -27477.4759 311.2099 -49499.8940 -27306.6641 310.0340 78.0823 65.1615 311510.6604 -16.2587 -16.6250 PRESSURE: 44001500 -298.933 215.894 431.805 215.894 -183.82 169.266 431.805 169.266 428.702 GPRESSURE: 44001500 -63.3081 382.294 479.387 74.1881 -273.085 348.721 431.094 295.393 289.127 PRESSAVG: 44001500 7.9157 -26.6469 34.1794 -26.6469 11.9009 10.0909 34.1794 10.0909 15.7312 GPRESSAVG: 44001500 7.71405 -25.6779 33.5826 -25.4555 9.8093 10.7066 32.7167 10.9575 15.6437 TIMING: 44001500 CPU: 25443.8, 0.00889799/step Wall: 25443.8, 0.00889799/step, 14.8263 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44001500 1873.0443 10121.1740 6821.9826 94.2620 -67662.4302 -725.0743 0.0000 0.0000 21813.4930 -27663.5487 308.2575 -49477.0417 -27498.1797 308.9108 -18.0169 -15.7553 310885.6232 11.8493 11.0557 PRESSURE: 44002000 725.365 92.001 -54.7572 92.001 194.911 -109.159 -54.7572 -109.159 84.7581 GPRESSURE: 44002000 771.97 -16.7058 -108.048 138.55 324.304 -205.088 -2.46681 -213.771 20.9849 PRESSAVG: 44002000 30.5358 -25.5808 -13.6311 -25.5808 -26.5941 89.5921 -13.6311 89.5921 19.8045 GPRESSAVG: 44002000 29.3589 -25.5696 -15.9952 -21.2922 -26.1037 90.3047 -13.2344 86.9246 18.4265 TIMING: 44002000 CPU: 25448.2, 0.00894027/step Wall: 25448.2, 0.00894027/step, 14.8955 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44002000 1829.2026 10166.7167 6900.1370 80.2885 -67805.8130 -581.0117 0.0000 0.0000 22039.3294 -27371.1504 311.4489 -49410.4798 -27192.1106 308.6506 335.0115 372.4195 310505.7080 7.9154 7.2272 LDB: ============= START OF LOAD BALANCING ============== 25451.1 LDB: ============== END OF LOAD BALANCING =============== 25451.1 LDB: =============== DONE WITH MIGRATION ================ 25451.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25451.4 LDB: Largest compute 98 load 0.038862 is 12.9% of average load 0.302407 LDB: Average compute 0.011403 is 3.8% of average load 0.302407 LDB: TIME 25451.4 LOAD: AVG 0.302407 MAX 0.329676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25451.5 LOAD: AVG 0.302407 MAX 0.329676 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25451.5 LOAD: AVG 0.302407 MAX 0.320034 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25451.5 LDB: =============== DONE WITH MIGRATION ================ 25451.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44002500 -444.795 -129.158 79.0985 -129.158 385.076 -265.467 79.0985 -265.467 -248.381 GPRESSURE: 44002500 -113.474 -152.815 16.7251 -60.2072 239.326 -343.715 64.6991 -156.656 -401.099 PRESSAVG: 44002500 16.4962 -70.4856 19.1763 -70.4856 13.1414 -34.6183 19.1763 -34.6183 25.9507 GPRESSAVG: 44002500 16.1521 -69.9946 19.0481 -73.2542 13.6131 -33.631 17.3213 -35.1966 25.2402 TIMING: 44002500 CPU: 25452.7, 0.00897155/step Wall: 25452.7, 0.00897155/step, 14.9463 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44002500 1790.8066 10222.4821 6857.9788 86.4415 -67812.9728 -745.6091 0.0000 0.0000 21834.1899 -27766.6830 308.5500 -49600.8729 -27597.9658 308.5391 -102.6996 -91.7493 310197.7852 18.5295 18.3351 PRESSURE: 44003000 -247.59 -59.2826 -220.993 -59.2826 83.9305 -467.034 -220.993 -467.034 -81.3097 GPRESSURE: 44003000 -188.957 66.836 -338.009 -222.034 -11.7658 -412.585 -83.0541 -322.802 64.4789 PRESSAVG: 44003000 -8.5406 -64.854 41.983 -64.854 -14.6085 -30.5414 41.983 -30.5414 1.73209 GPRESSAVG: 44003000 -9.87396 -65.4101 39.0159 -65.1457 -14.3489 -33.3487 41.2876 -28.8902 2.08285 TIMING: 44003000 CPU: 25457.2, 0.0089584/step Wall: 25457.2, 0.0089584/step, 14.9232 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44003000 1844.4727 10298.2999 6881.7959 90.8385 -67933.9262 -654.0155 0.0000 0.0000 21869.7802 -27602.7545 309.0529 -49472.5347 -27428.4961 308.1438 -81.6565 -45.4145 310261.2156 -7.1390 -7.3800 PRESSURE: 44003500 -76.7362 241.694 -98.4754 241.694 -200.822 -514.231 -98.4754 -514.231 150.642 GPRESSURE: 44003500 -5.98032 109.476 -293.925 269.081 -79.6395 -421.44 122.177 -445.466 137.724 PRESSAVG: 44003500 44.8387 25.7032 43.3917 25.7032 47.9107 -19.9146 43.3917 -19.9146 11.11 GPRESSAVG: 44003500 44.2545 25.2276 44.7651 28.0077 47.903 -20.3519 44.5732 -20.7468 10.4284 TIMING: 44003500 CPU: 25461.7, 0.00894985/step Wall: 25461.7, 0.00894985/step, 14.9077 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44003500 1814.9347 10284.1537 6882.3447 90.0820 -67743.9841 -656.1437 0.0000 0.0000 21735.5065 -27593.1061 307.1554 -49328.6127 -27426.4251 308.6053 -42.3052 17.3682 310853.6782 34.6198 34.1953 LDB: ============= START OF LOAD BALANCING ============== 25465.4 LDB: ============== END OF LOAD BALANCING =============== 25465.4 LDB: =============== DONE WITH MIGRATION ================ 25465.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25465.8 LDB: Largest compute 2485 load 0.036816 is 12.2% of average load 0.301105 LDB: Average compute 0.011379 is 3.8% of average load 0.301105 LDB: TIME 25465.8 LOAD: AVG 0.301105 MAX 0.321137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25465.8 LOAD: AVG 0.301105 MAX 0.321137 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25465.8 LOAD: AVG 0.301105 MAX 0.31842 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25465.8 LDB: =============== DONE WITH MIGRATION ================ 25465.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44004000 88.2435 -66.731 244.584 -66.731 128.322 92.2923 244.584 92.2923 421.737 GPRESSURE: 44004000 130.937 -140.483 160.32 64.944 101.528 38.7618 83.8029 110.288 484.564 PRESSAVG: 44004000 -15.8637 -12.951 47.6541 -12.951 -23.1271 -22.0581 47.6541 -22.0581 15.4665 GPRESSAVG: 44004000 -17.1343 -13.2392 47.6086 -13.7796 -22.6205 -20.8318 46.8027 -22.0344 14.5094 TIMING: 44004000 CPU: 25466.2, 0.00896301/step Wall: 25466.2, 0.00896301/step, 14.9284 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44004000 1861.5700 10354.4220 6933.7178 82.0903 -67719.3432 -584.8178 0.0000 0.0000 21906.9484 -27165.4125 309.5781 -49072.3608 -27000.5632 309.0874 212.7674 239.0100 310724.7462 -7.8415 -8.4151 PRESSURE: 44004500 -125.197 -481.391 -64.0305 -481.391 529.252 489.023 -64.0305 489.023 -46.1823 GPRESSURE: 44004500 -85.3375 -536.472 91.6579 -433.902 598.815 575.552 -169.644 520.84 -66.1057 PRESSAVG: 44004500 -7.55135 -43.4245 54.9616 -43.4245 -15.9894 -18.5827 54.9616 -18.5827 -22.9931 GPRESSAVG: 44004500 -7.09077 -43.1302 57.1167 -43.9374 -15.5145 -18.3759 54.4814 -17.391 -20.7887 TIMING: 44004500 CPU: 25470.6, 0.0089018/step Wall: 25470.6, 0.0089018/step, 14.8252 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44004500 1844.0833 10301.6659 6859.9147 92.6233 -67686.2314 -711.3229 0.0000 0.0000 22058.6004 -27240.6667 311.7212 -49299.2671 -27058.6687 309.8188 119.2909 149.1240 310795.9376 -15.5113 -14.4646 WRITING COORDINATES TO DCD FILE AT STEP 44005000 WRITING COORDINATES TO RESTART FILE AT STEP 44005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44005000 491.562 -228.583 -43.7253 -228.583 20.5713 313.255 -43.7253 313.255 13.4002 GPRESSURE: 44005000 519.231 -370.392 -131.826 -263.348 18.5792 346.301 -77.293 404.375 120.306 PRESSAVG: 44005000 -11.0431 -12.5011 10.0574 -12.5011 26.6582 14.9417 10.0574 14.9417 24.2927 GPRESSAVG: 44005000 -13.0226 -14.3332 6.98856 -12.6242 27.8982 14.2993 12.4426 15.66 23.5153 TIMING: 44005000 CPU: 25475.1, 0.00893487/step Wall: 25475.1, 0.00893487/step, 14.879 hours remaining, 3732.339844 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: 44005000 1847.7182 10301.2991 6885.0608 80.4900 -67984.2454 -350.0166 0.0000 0.0000 22045.1285 -27174.5653 311.5308 -49219.6939 -26992.1274 310.1555 175.1778 219.3721 310665.7862 13.3026 12.7970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44005000 LDB: ============= START OF LOAD BALANCING ============== 25479.7 LDB: ============== END OF LOAD BALANCING =============== 25479.7 LDB: =============== DONE WITH MIGRATION ================ 25479.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25480.1 LDB: Largest compute 2521 load 0.039257 is 13.0% of average load 0.301569 LDB: Average compute 0.011346 is 3.8% of average load 0.301569 LDB: TIME 25480.1 LOAD: AVG 0.301569 MAX 0.331125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25480.1 LOAD: AVG 0.301569 MAX 0.331125 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25480.1 LOAD: AVG 0.301569 MAX 0.319465 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25480.1 LDB: =============== DONE WITH MIGRATION ================ 25480.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44005500 71.8313 21.4273 255.296 21.4273 -36.4514 4.2408 255.296 4.2408 358.572 GPRESSURE: 44005500 -16.0712 98.9625 321.394 41.6413 200.268 51.6541 253.294 -68.9903 312.413 PRESSAVG: 44005500 -2.11952 -39.258 12.2195 -39.258 -4.70541 -20.5087 12.2195 -20.5087 42.5252 GPRESSAVG: 44005500 -2.98265 -41.541 11.1626 -36.5473 -4.28926 -19.9927 13.979 -19.7415 42.8607 TIMING: 44005500 CPU: 25479.5, 0.00892235/step Wall: 25479.5, 0.00892235/step, 14.8569 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44005500 1827.1993 10376.0945 6914.0267 76.2938 -67988.9410 -474.2427 0.0000 0.0000 21776.3193 -27493.2500 307.7322 -49269.5694 -27320.7391 309.4942 131.3172 165.5367 311362.1057 11.9001 11.8629 PRESSURE: 44006000 406.83 -110.986 69.9096 -110.986 639.477 67.786 69.9096 67.786 110.937 GPRESSURE: 44006000 414.642 -83.562 125.39 -79.8496 499.25 67.414 20.0505 -11.684 272.073 PRESSAVG: 44006000 -23.1307 -35.1419 9.56903 -35.1419 65.532 -15.4092 9.56903 -15.4092 10.2327 GPRESSAVG: 44006000 -23.2621 -34.0245 9.87313 -38.471 63.6474 -17.49 9.96837 -17.4564 8.94585 TIMING: 44006000 CPU: 25484, 0.00886619/step Wall: 25484, 0.00886619/step, 14.7622 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44006000 1871.5034 10371.2293 6861.2331 87.3203 -68221.1466 -385.8653 0.0000 0.0000 22037.7259 -27377.9998 311.4262 -49415.7257 -27199.0341 309.5624 385.7480 395.3212 311203.8047 17.5447 16.4437 PRESSURE: 44006500 -743.888 49.7032 -78.2207 49.7032 -497.937 32.2039 -78.2207 32.2039 -70.0386 GPRESSURE: 44006500 -598.425 107.507 -30.7614 -88.3775 -511.378 37.871 -216.673 66.0129 -109.732 PRESSAVG: 44006500 -8.77321 -10.099 58.2788 -10.099 79.6657 42.1967 58.2788 42.1967 -21.324 GPRESSAVG: 44006500 -9.09713 -10.0829 56.5534 -9.94584 81.9541 41.2673 58.5431 39.4613 -22.3805 TIMING: 44006500 CPU: 25488.4, 0.00883945/step Wall: 25488.4, 0.00883945/step, 14.7165 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44006500 1893.4707 10208.2966 6831.4124 96.7324 -67917.6327 -672.6873 0.0000 0.0000 21925.0071 -27635.4009 309.8333 -49560.4080 -27453.7458 308.5763 -437.2878 -406.5118 311141.2282 16.5228 16.8255 LDB: ============= START OF LOAD BALANCING ============== 25493.9 LDB: ============== END OF LOAD BALANCING =============== 25493.9 LDB: =============== DONE WITH MIGRATION ================ 25493.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25494.3 LDB: Largest compute 280 load 0.039606 is 13.2% of average load 0.301168 LDB: Average compute 0.011359 is 3.8% of average load 0.301168 LDB: TIME 25494.3 LOAD: AVG 0.301168 MAX 0.326791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25494.3 LOAD: AVG 0.301168 MAX 0.326791 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25494.3 LOAD: AVG 0.301168 MAX 0.318812 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25494.3 LDB: =============== DONE WITH MIGRATION ================ 25494.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44007000 86.7229 -12.9555 -58.7016 -12.9555 -319.404 -142.291 -58.7016 -142.291 -198.435 GPRESSURE: 44007000 91.4001 77.5963 -144.925 -2.43349 -334.205 -63.3999 -40.1037 -387.349 -167.082 PRESSAVG: 44007000 8.73709 -28.5346 -16.8589 -28.5346 -43.8196 -13.1182 -16.8589 -13.1182 -17.0247 GPRESSAVG: 44007000 8.9797 -28.8578 -15.4163 -29.3633 -44.0817 -13.1335 -17.835 -12.0049 -17.8877 TIMING: 44007000 CPU: 25492.9, 0.00896226/step Wall: 25492.9, 0.00896226/step, 14.9197 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44007000 1849.9087 10286.6732 6888.1409 90.1765 -67632.5548 -723.9059 0.0000 0.0000 21911.8931 -27329.6685 309.6480 -49241.5615 -27166.0402 308.8347 -143.7056 -136.6290 312307.6223 -17.3691 -17.6632 PRESSURE: 44007500 -1337.16 18.3653 8.11785 18.3653 -497.949 -121.036 8.11785 -121.036 -552.988 GPRESSURE: 44007500 -1402.76 -40.049 -110.675 45.7374 -455.019 29.9379 233.381 -256.927 -483.948 PRESSAVG: 44007500 81.8314 -98.8886 79.3067 -98.8886 -60.3278 4.59358 79.3067 4.59358 -1.42062 GPRESSAVG: 44007500 81.7379 -98.7463 77.3743 -98.0816 -61.5521 4.24234 79.6547 5.51932 -1.35171 TIMING: 44007500 CPU: 25497.4, 0.0090276/step Wall: 25497.4, 0.00902761/step, 15.0272 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44007500 1922.5830 10333.5276 6819.4864 93.4981 -67380.5662 -959.3089 0.0000 0.0000 21810.3315 -27360.4486 308.2128 -49170.7801 -27187.8102 309.9618 -796.0315 -780.5755 312245.7206 6.6943 6.2780 PRESSURE: 44008000 -398.839 -108.159 -389.572 -108.159 79.9635 271.929 -389.572 271.929 -158.872 GPRESSURE: 44008000 -130.93 -240.017 -304.303 -370.249 -190.54 276.648 -221.055 292.477 -91.6668 PRESSAVG: 44008000 93.4512 -38.1612 41.1239 -38.1612 -123.463 -1.48897 41.1239 -1.48897 -25.1381 GPRESSAVG: 44008000 93.663 -37.7394 40.826 -38.4286 -125.173 -1.79514 41.8882 -0.66283 -26.1989 TIMING: 44008000 CPU: 25501.9, 0.00896564/step Wall: 25501.9, 0.00896564/step, 14.9228 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44008000 1914.8365 10502.5141 6777.6172 79.7169 -67895.9708 -514.9162 0.0000 0.0000 21883.3544 -27252.8480 309.2447 -49136.2024 -27094.1133 309.2701 -159.2493 -137.7124 311612.7316 -18.3832 -19.2361 PRESSURE: 44008500 555.144 -25.7616 -261.522 -25.7616 81.6549 -69.5609 -261.522 -69.5609 171.644 GPRESSURE: 44008500 432.173 -86.9709 -267.247 198.752 192.194 -108.716 121.791 6.66349 128.739 PRESSAVG: 44008500 28.2082 -40.5886 48.8929 -40.5886 -24.5228 42.9656 48.8929 42.9656 37.1784 GPRESSAVG: 44008500 28.6043 -40.1688 49.5802 -40.4704 -25.721 41.5487 47.1507 40.365 37.164 TIMING: 44008500 CPU: 25506.4, 0.0089867/step Wall: 25506.4, 0.00898669/step, 14.9566 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44008500 1826.7622 10348.5150 6931.8209 79.8169 -67536.7574 -686.3806 0.0000 0.0000 22018.7914 -27017.4316 311.1587 -49036.2230 -26834.6855 311.1887 269.4809 251.0356 310807.5286 13.6213 13.3491 LDB: ============= START OF LOAD BALANCING ============== 25508.3 LDB: ============== END OF LOAD BALANCING =============== 25508.3 LDB: =============== DONE WITH MIGRATION ================ 25508.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25508.7 LDB: Largest compute 280 load 0.037751 is 12.5% of average load 0.300825 LDB: Average compute 0.011364 is 3.8% of average load 0.300825 LDB: TIME 25508.7 LOAD: AVG 0.300825 MAX 0.324785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25508.7 LOAD: AVG 0.300825 MAX 0.324785 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25508.7 LOAD: AVG 0.300825 MAX 0.318483 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25508.7 LDB: =============== DONE WITH MIGRATION ================ 25508.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44009000 545.853 105.26 47.1636 105.26 371.325 6.06039 47.1636 6.06039 -94.0357 GPRESSURE: 44009000 419.176 25.9704 114.481 150.546 394.155 26.9587 -114.662 171.212 71.0373 PRESSAVG: 44009000 -4.06318 8.42975 9.81011 8.42975 12.1399 -1.05388 9.81011 -1.05388 -4.85127 GPRESSAVG: 44009000 -2.70119 9.45039 8.84781 7.58697 12.291 -0.24948 8.24394 -1.05159 -4.48745 TIMING: 44009000 CPU: 25510.9, 0.0090014/step Wall: 25510.9, 0.0090014/step, 14.9798 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44009000 1866.8291 10357.9115 6936.5452 82.0658 -67769.4079 -669.3937 0.0000 0.0000 21790.0731 -27405.3768 307.9265 -49195.4499 -27234.5429 310.2992 274.3810 294.7894 310404.5675 1.0752 1.7008 PRESSURE: 44009500 456.699 -149.625 -355.97 -149.625 345.799 145.902 -355.97 145.902 -389.032 GPRESSURE: 44009500 463.597 -8.29191 -486.713 -258.425 247.591 180.972 -199.774 330.219 -264.283 PRESSAVG: 44009500 97.3563 -55.3832 45.1826 -55.3832 -70.852 -44.5739 45.1826 -44.5739 -15.4994 GPRESSAVG: 44009500 98.2446 -54.6417 44.2362 -53.2536 -72.0059 -46.3978 46.773 -41.2683 -15.136 TIMING: 44009500 CPU: 25515.3, 0.00894942/step Wall: 25515.3, 0.00894942/step, 14.8921 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44009500 1856.5284 10277.2765 6923.4583 85.1776 -67651.3669 -603.3745 0.0000 0.0000 21882.1685 -27230.1322 309.2280 -49112.3006 -27062.6561 309.7503 137.8220 148.9683 310672.5917 3.6683 3.7009 PRESSURE: 44010000 102.447 50.0143 170.775 50.0143 -93.1406 -375.484 170.775 -375.484 -165.64 GPRESSURE: 44010000 -20.4829 49.7394 136.938 -54.5325 -132.878 -290.802 190.367 -499.623 -8.0534 PRESSAVG: 44010000 -0.853748 -38.3823 29.2533 -38.3823 -22.3455 21.6885 29.2533 21.6885 0.642751 GPRESSAVG: 44010000 -1.69499 -38.9015 28.3931 -38.7679 -22.8865 22.6808 28.109 21.2222 1.68376 TIMING: 44010000 CPU: 25519.8, 0.00900947/step Wall: 25519.8, 0.00900947/step, 14.9908 hours remaining, 3732.339844 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: 44010000 1835.7835 10407.0886 6930.2568 77.9845 -67612.7099 -658.3305 0.0000 0.0000 22093.4609 -26926.4661 312.2139 -49019.9270 -26755.0695 311.4198 -52.1111 -53.8046 311077.3297 -7.5188 -7.6326 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44010000 WRITING COORDINATES TO DCD FILE AT STEP 44010000 WRITING COORDINATES TO RESTART FILE AT STEP 44010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44010000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 25522.7 LDB: ============== END OF LOAD BALANCING =============== 25522.7 LDB: =============== DONE WITH MIGRATION ================ 25522.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25523.1 LDB: Largest compute 137 load 0.037149 is 12.4% of average load 0.300288 LDB: Average compute 0.011342 is 3.8% of average load 0.300288 LDB: TIME 25523.1 LOAD: AVG 0.300288 MAX 0.326412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25523.1 LOAD: AVG 0.300288 MAX 0.326412 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25523.1 LOAD: AVG 0.300288 MAX 0.317949 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25523.1 LDB: =============== DONE WITH MIGRATION ================ 25523.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44010500 452.768 325.899 89.7194 325.899 -55.1885 -143.097 89.7194 -143.097 365.91 GPRESSURE: 44010500 461.997 328.636 81.8575 293.451 -169.398 -155.69 215.402 -138.195 486.104 PRESSAVG: 44010500 16.8884 34.6521 1.99162 34.6521 -36.0469 -8.81001 1.99162 -8.81001 -16.3748 GPRESSAVG: 44010500 17.0761 36.677 2.9692 34.4025 -35.754 -7.96557 2.17456 -8.62298 -16.3674 TIMING: 44010500 CPU: 25524.3, 0.00894672/step Wall: 25524.3, 0.00894672/step, 14.8851 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44010500 1868.5218 10418.0001 6844.3095 78.5838 -67666.8527 -557.1915 0.0000 0.0000 22029.9304 -26984.6986 311.3161 -49014.6291 -26821.1784 311.2701 254.4964 259.5677 311525.5025 -11.8444 -11.6818 PRESSURE: 44011000 -455.459 104.283 -199.698 104.283 -423.138 -661.203 -199.698 -661.203 -334.399 GPRESSURE: 44011000 -590.299 -10.4139 -204.329 -103.653 -355.93 -444.995 -202.881 -530.098 -144.087 PRESSAVG: 44011000 26.1611 6.58099 32.4935 6.58099 10.0685 -19.0819 32.4935 -19.0819 -4.01843 GPRESSAVG: 44011000 26.1858 5.56828 33.5429 6.71222 10.7829 -18.0103 31.5424 -19.5706 -3.86579 TIMING: 44011000 CPU: 25528.8, 0.00901167/step Wall: 25528.8, 0.00901167/step, 14.9919 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44011000 1890.1467 10434.1746 6886.2831 84.8340 -67802.8399 -562.9934 0.0000 0.0000 22140.6761 -26929.7189 312.8811 -49070.3950 -26757.4179 311.3687 -404.3322 -363.4388 312186.8274 10.7371 11.0343 PRESSURE: 44011500 65.9958 -341.562 -80.6791 -341.562 475.223 -546.724 -80.6791 -546.724 -13.8816 GPRESSURE: 44011500 142.353 -312.218 -217.756 -368.337 303.575 -527.109 69.1923 -97.31 80.2496 PRESSAVG: 44011500 12.4888 -36.1296 -15.1018 -36.1296 22.782 -22.6656 -15.1018 -22.6656 -22.2481 GPRESSAVG: 44011500 13.9163 -37.0443 -13.5871 -36.796 22.4783 -24.1563 -16.4792 -22.475 -23.3247 TIMING: 44011500 CPU: 25533.3, 0.00887078/step Wall: 25533.3, 0.00887078/step, 14.7563 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44011500 1906.0771 10476.9493 6834.6892 76.1475 -67805.2241 -546.1997 0.0000 0.0000 21973.5491 -27084.0117 310.5193 -49057.5608 -26920.9592 311.0530 175.7792 175.3926 310576.6464 4.3409 4.3566 LDB: ============= START OF LOAD BALANCING ============== 25537 LDB: ============== END OF LOAD BALANCING =============== 25537 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25537 LDB: ============= START OF LOAD BALANCING ============== 25537.3 LDB: Largest compute 2485 load 0.038013 is 12.6% of average load 0.301007 LDB: Average compute 0.011400 is 3.8% of average load 0.301007 LDB: TIME 25537.3 LOAD: AVG 0.301007 MAX 0.337197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25537.3 LOAD: AVG 0.301007 MAX 0.337197 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25537.4 LOAD: AVG 0.301007 MAX 0.318812 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25537.4 LDB: =============== DONE WITH MIGRATION ================ 25537.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44012000 -382.527 494.877 321.98 494.877 -425.861 267.963 321.98 267.963 215.004 GPRESSURE: 44012000 -409.031 244.063 350.486 504.837 -250.75 179.839 282.054 -59.1244 49.6081 PRESSAVG: 44012000 -7.86779 17.3601 8.01601 17.3601 95.3076 -20.8428 8.01601 -20.8428 -3.59199 GPRESSAVG: 44012000 -7.54432 17.6778 6.65499 17.9266 96.1703 -19.3769 8.99374 -21.8441 -5.49807 TIMING: 44012000 CPU: 25537.7, 0.008954/step Wall: 25537.7, 0.008954/step, 14.8935 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44012000 1906.8987 10419.7690 6878.6260 86.7915 -67710.9130 -750.8034 0.0000 0.0000 22087.3850 -27082.2462 312.1280 -49169.6312 -26914.9119 310.4296 -197.7947 -203.3909 311421.1443 27.9493 27.7093 PRESSURE: 44012500 15.8685 -272.994 -366.281 -272.994 267.806 -168.063 -366.281 -168.063 -48.4164 GPRESSURE: 44012500 135.968 -185.451 -369.051 -111.52 260.994 -336.936 -309.057 -79.8865 -116.589 PRESSAVG: 44012500 -25.7511 -51.4461 -48.1696 -51.4461 38.4613 -3.04559 -48.1696 -3.04559 31.8657 GPRESSAVG: 44012500 -25.6926 -50.0735 -48.3315 -52.6851 38.5732 -4.92993 -46.3936 -2.84559 31.2111 TIMING: 44012500 CPU: 25542.2, 0.00887703/step Wall: 25542.2, 0.00887703/step, 14.7642 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44012500 1877.3922 10312.1339 6841.7448 83.8332 -67703.1045 -548.4106 0.0000 0.0000 22009.6402 -27126.7707 311.0293 -49136.4109 -26954.9295 310.6969 78.4193 93.4578 312651.2165 14.8587 14.6972 PRESSURE: 44013000 495.216 2.98881 20.5033 2.98881 727.466 614.366 20.5033 614.366 477.709 GPRESSURE: 44013000 419.823 -89.3566 -36.4091 50.8952 794.488 534.228 41.2713 547.897 496.906 PRESSAVG: 44013000 22.2477 -31.2732 -23.1865 -31.2732 -21.6686 -3.01114 -23.1865 -3.01114 29.0712 GPRESSAVG: 44013000 22.2616 -33.1509 -22.9604 -29.2976 -23.4154 -4.60139 -21.1458 -2.83846 29.143 TIMING: 44013000 CPU: 25546.7, 0.00894868/step Wall: 25546.7, 0.00894868/step, 14.8821 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44013000 1883.5124 10405.6095 6872.1167 79.1647 -67849.8407 -437.6575 0.0000 0.0000 21993.2579 -27053.8371 310.7978 -49047.0950 -26881.3707 310.9573 566.7969 570.4055 312006.4563 9.8834 9.3297 LDB: ============= START OF LOAD BALANCING ============== 25551.3 LDB: ============== END OF LOAD BALANCING =============== 25551.3 LDB: =============== DONE WITH MIGRATION ================ 25551.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25551.6 LDB: Largest compute 2520 load 0.038186 is 12.8% of average load 0.298341 LDB: Average compute 0.011277 is 3.8% of average load 0.298341 LDB: TIME 25551.6 LOAD: AVG 0.298341 MAX 0.324212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25551.6 LOAD: AVG 0.298341 MAX 0.324212 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25551.6 LOAD: AVG 0.298341 MAX 0.315459 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25551.6 LDB: =============== DONE WITH MIGRATION ================ 25551.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44013500 320.035 120.168 -216.187 120.168 149.873 -217.787 -216.187 -217.787 -543.743 GPRESSURE: 44013500 271.777 -203.83 -41.9324 87.3008 174.245 -10.9118 -155.325 -218.579 -420.031 PRESSAVG: 44013500 -61.7567 -26.0446 -12.7653 -26.0446 24.9644 -29.3406 -12.7653 -29.3406 4.81661 GPRESSAVG: 44013500 -61.3618 -24.7326 -13.6876 -27.7957 24.9689 -27.4442 -14.753 -30.0396 3.05595 TIMING: 44013500 CPU: 25551.1, 0.00890868/step Wall: 25551.1, 0.00890868/step, 14.8144 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44013500 1894.9545 10412.2517 6802.4508 78.0178 -67614.2507 -528.6333 0.0000 0.0000 22150.3471 -26804.8622 313.0177 -48955.2092 -26636.0775 311.5050 -24.6117 8.6637 313137.1640 -10.6585 -11.1123 PRESSURE: 44014000 -454.223 -34.0965 -62.7677 -34.0965 -640.772 -225.048 -62.7677 -225.048 -321.12 GPRESSURE: 44014000 -410.862 181.333 -56.9728 87.0517 -581.203 -160.166 15.4559 -260.389 -430.353 PRESSAVG: 44014000 -12.5583 -8.90577 -48.9907 -8.90577 2.93445 3.22502 -48.9907 3.22502 1.43212 GPRESSAVG: 44014000 -12.6757 -8.81331 -48.276 -5.50031 2.9644 1.08342 -49.292 3.38484 0.832557 TIMING: 44014000 CPU: 25555.5, 0.00886032/step Wall: 25555.5, 0.00886032/step, 14.7327 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44014000 1829.3048 10292.7992 6859.3143 85.0831 -67552.9794 -726.8292 0.0000 0.0000 21906.1231 -27307.1841 309.5665 -49213.3072 -27131.1852 310.7511 -472.0385 -474.1394 312684.8680 -2.7306 -2.9596 PRESSURE: 44014500 361.983 244.141 -134.865 244.141 -75.7618 284.532 -134.865 284.532 -190.786 GPRESSURE: 44014500 289.826 252.095 -145.842 208.977 -111.85 219.496 -55.665 200.928 -79.5993 PRESSAVG: 44014500 -31.2091 61.8391 12.5372 61.8391 71.8608 73.2418 12.5372 73.2418 0.0268624 GPRESSAVG: 44014500 -28.7468 63.4625 11.1972 61.3901 69.9385 73.7641 11.8339 71.8239 -0.532273 TIMING: 44014500 CPU: 25560, 0.00890025/step Wall: 25560, 0.00890025/step, 14.7979 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44014500 1895.7757 10358.4736 6897.7859 72.7012 -67698.7859 -696.3651 0.0000 0.0000 22140.0078 -27030.4069 312.8716 -49170.4147 -26860.2642 310.4671 31.8118 32.7922 311207.9471 13.5595 13.5531 LDB: ============= START OF LOAD BALANCING ============== 25565.5 LDB: ============== END OF LOAD BALANCING =============== 25565.5 LDB: =============== DONE WITH MIGRATION ================ 25565.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25565.8 LDB: Largest compute 90 load 0.038152 is 12.7% of average load 0.300321 LDB: Average compute 0.011313 is 3.8% of average load 0.300321 LDB: TIME 25565.9 LOAD: AVG 0.300321 MAX 0.330359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25565.9 LOAD: AVG 0.300321 MAX 0.330359 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25565.9 LOAD: AVG 0.300321 MAX 0.315771 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25565.9 LDB: =============== DONE WITH MIGRATION ================ 25565.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44015000 -664.299 327.752 -252.788 327.752 -279.211 -146.638 -252.788 -146.638 5.55324 GPRESSURE: 44015000 -663.666 115.986 -37.7482 493.831 -187.507 -220.539 -115.871 -36.0997 -71.1472 PRESSAVG: 44015000 47.8518 27.1838 -12.8166 27.1838 19.1466 79.5068 -12.8166 79.5068 -1.03288 GPRESSAVG: 44015000 46.6963 29.3684 -12.8466 27.8287 18.2185 78.8396 -12.4953 80.3373 -1.03587 TIMING: 44015000 CPU: 25564.5, 0.0089327/step Wall: 25564.5, 0.0089327/step, 14.8506 hours remaining, 3732.339844 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: 44015000 1876.6913 10321.5658 6896.5098 77.6138 -67780.4233 -464.4515 0.0000 0.0000 21839.4624 -27233.0316 308.6245 -49072.4940 -27071.3444 311.4860 -312.6523 -307.4398 313099.6150 21.9885 21.2929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44015000 WRITING COORDINATES TO DCD FILE AT STEP 44015000 WRITING COORDINATES TO RESTART FILE AT STEP 44015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44015500 430.785 -188.275 -249.268 -188.275 118.39 -76.5973 -249.268 -76.5973 3.39341 GPRESSURE: 44015500 397.953 -243.992 -213.478 -343.11 98.372 -106.6 -160.944 -73.9844 127.291 PRESSAVG: 44015500 -33.9639 -29.1702 -47.4908 -29.1702 -33.976 4.50181 -47.4908 4.50181 -39.5969 GPRESSAVG: 44015500 -35.4303 -30.7139 -48.7113 -30.5238 -34.4006 3.86111 -48.0636 3.83698 -38.6531 TIMING: 44015500 CPU: 25568.9, 0.00891018/step Wall: 25568.9, 0.00891018/step, 14.8119 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44015500 1807.9859 10420.3935 6922.0818 79.9363 -67735.3898 -597.6696 0.0000 0.0000 21805.7808 -27296.8811 308.1485 -49102.6619 -27123.8988 308.8225 184.1894 207.8721 311808.4449 -35.8456 -36.1614 PRESSURE: 44016000 -307.934 -250.528 -260.43 -250.528 -80.3872 218.373 -260.43 218.373 -840.657 GPRESSURE: 44016000 -317.253 -106.014 -317.318 -122.58 -131.687 212.027 -165.301 65.1683 -686.344 PRESSAVG: 44016000 39.8721 -3.22026 -40.375 -3.22026 -23.7689 52.1645 -40.375 52.1645 21.1746 GPRESSAVG: 44016000 39.0436 0.811321 -41.4998 -4.16817 -22.8703 52.3189 -36.7576 50.8641 20.0471 TIMING: 44016000 CPU: 25573.4, 0.00891467/step Wall: 25573.4, 0.00891467/step, 14.8182 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44016000 1809.8366 10347.3646 6874.1479 92.2990 -67676.7773 -804.9440 0.0000 0.0000 21889.4057 -27468.6676 309.3302 -49358.0732 -27291.4366 309.4818 -409.6593 -378.4277 310743.8269 12.4260 12.0735 PRESSURE: 44016500 -6.7407 -269.871 -13.5956 -269.871 -180.53 -113.822 -13.5956 -113.822 -75.3448 GPRESSURE: 44016500 -19.6339 -168.644 -165.37 -403.26 -119.284 -334.28 182.127 -290.101 -122.22 PRESSAVG: 44016500 53.3807 -14.7388 -22.2657 -14.7388 -50.4763 21.6246 -22.2657 21.6246 -9.59712 GPRESSAVG: 44016500 51.5716 -16.1175 -21.7923 -15.3125 -53.1852 22.1145 -20.8102 21.7722 -11.9111 TIMING: 44016500 CPU: 25577.8, 0.00885627/step Wall: 25577.8, 0.00885627/step, 14.7199 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44016500 1817.9119 10367.8647 6903.0606 80.7331 -67777.3332 -669.0170 0.0000 0.0000 22130.4761 -27146.3039 312.7369 -49276.7800 -26967.4999 310.4444 -87.5386 -87.0459 310527.7153 -2.2309 -4.5082 LDB: ============= START OF LOAD BALANCING ============== 25579.7 LDB: ============== END OF LOAD BALANCING =============== 25579.7 LDB: =============== DONE WITH MIGRATION ================ 25579.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25580.1 LDB: Largest compute 2484 load 0.037675 is 12.5% of average load 0.301665 LDB: Average compute 0.011389 is 3.8% of average load 0.301665 LDB: TIME 25580.1 LOAD: AVG 0.301665 MAX 0.322383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25580.1 LOAD: AVG 0.301665 MAX 0.322383 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25580.1 LOAD: AVG 0.301665 MAX 0.31889 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25580.1 LDB: =============== DONE WITH MIGRATION ================ 25580.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44017000 447.089 41.384 92.5905 41.384 284.747 -297.628 92.5905 -297.628 333.99 GPRESSURE: 44017000 402.232 27.6964 46.2693 -129.029 435.084 -395.995 275.115 -108.517 304.875 PRESSAVG: 44017000 16.8718 -37.4229 39.3734 -37.4229 -66.0947 37.2653 39.3734 37.2653 -13.5435 GPRESSAVG: 44017000 16.5809 -36.4558 37.529 -39.1189 -66.6344 38.6613 40.9906 36.3279 -12.7935 TIMING: 44017000 CPU: 25582.3, 0.0089173/step Wall: 25582.3, 0.0089173/step, 14.8201 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44017000 1823.8905 10373.8589 6913.2355 84.1934 -68024.5210 -417.9239 0.0000 0.0000 21995.1675 -27252.0990 310.8248 -49247.2666 -27086.5051 311.1317 355.2754 380.7304 310295.9541 -20.9221 -20.9490 PRESSURE: 44017500 -44.8927 -244.1 286.227 -244.1 415.204 -25.8346 286.227 -25.8346 -27.3708 GPRESSURE: 44017500 146.752 -220.718 389.207 -86.1223 232.662 5.02196 176.331 -33.5761 -19.0362 PRESSAVG: 44017500 46.7723 -26.7518 21.1535 -26.7518 25.2736 1.53667 21.1535 1.53667 -33.7502 GPRESSAVG: 44017500 46.6982 -26.5025 21.5615 -25.9895 22.1501 2.2637 19.4422 2.30257 -32.1892 TIMING: 44017500 CPU: 25586.7, 0.00891525/step Wall: 25586.7, 0.00891525/step, 14.8154 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44017500 1935.5627 10354.2744 6883.9396 84.9693 -67982.6917 -475.0130 0.0000 0.0000 21942.9285 -27256.0302 310.0866 -49198.9587 -27081.0743 310.0954 114.3133 120.1261 311077.4661 12.7652 12.2197 PRESSURE: 44018000 125.032 225.314 216.429 225.314 -189.485 7.67524 216.429 7.67524 -310.951 GPRESSURE: 44018000 107.141 191.495 329.112 288.999 -240.462 -122.927 93.9744 78.9972 -217.002 PRESSAVG: 44018000 7.94909 15.8556 47.7723 15.8556 -43.8481 -17.6177 47.7723 -17.6177 -16.9451 GPRESSAVG: 44018000 6.08717 15.0075 47.3835 17.4182 -43.2151 -18.6184 47.9533 -18.4955 -17.2938 TIMING: 44018000 CPU: 25591.2, 0.00894758/step Wall: 25591.2, 0.00894758/step, 14.8679 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44018000 1883.3577 10402.8691 6823.4998 91.2801 -68080.0922 -486.2156 0.0000 0.0000 21935.9758 -27429.3253 309.9883 -49365.3010 -27261.2558 310.0896 -125.1344 -116.7746 310589.7453 -17.6147 -18.1406 LDB: ============= START OF LOAD BALANCING ============== 25594 LDB: ============== END OF LOAD BALANCING =============== 25594 LDB: =============== DONE WITH MIGRATION ================ 25594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25594.4 LDB: Largest compute 280 load 0.038601 is 12.8% of average load 0.301306 LDB: Average compute 0.011406 is 3.8% of average load 0.301306 LDB: TIME 25594.4 LOAD: AVG 0.301306 MAX 0.32242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25594.4 LOAD: AVG 0.301306 MAX 0.32242 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25594.4 LOAD: AVG 0.301306 MAX 0.318239 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25594.4 LDB: =============== DONE WITH MIGRATION ================ 25594.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44018500 98.0413 -455.995 46.25 -455.995 -171.857 335.654 46.25 335.654 15.3517 GPRESSURE: 44018500 20.2001 -392.047 80.2425 -489.486 -156.592 254.16 99.1764 239.3 145.092 PRESSAVG: 44018500 92.1562 15.762 4.784 15.762 6.6476 -6.25967 4.784 -6.25967 18.8504 GPRESSAVG: 44018500 90.2099 16.083 5.87142 14.7108 8.1869 -5.6092 5.80023 -6.1076 18.574 TIMING: 44018500 CPU: 25595.6, 0.008906/step Wall: 25595.6, 0.008906/step, 14.7976 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44018500 1879.2102 10246.6133 6880.8469 80.5641 -67829.1216 -610.5992 0.0000 0.0000 21862.0018 -27490.4845 308.9430 -49352.4863 -27315.7389 309.5231 -19.4880 2.9002 310807.6930 39.2181 38.9903 PRESSURE: 44019000 362.173 -356.051 543.163 -356.051 392.572 -119.053 543.163 -119.053 -222.976 GPRESSURE: 44019000 421.655 -302.43 558.834 -258.809 313.44 -159.792 433.994 -195.748 -239.087 PRESSAVG: 44019000 111.692 -49.5271 37.812 -49.5271 -70.1297 9.10154 37.812 9.10154 5.77122 GPRESSAVG: 44019000 111.942 -50.3619 38.8446 -49.8751 -70.6375 9.65166 38.3436 8.2687 4.30804 TIMING: 44019000 CPU: 25600.1, 0.00889094/step Wall: 25600.1, 0.00889094/step, 14.7713 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44019000 1822.7745 10415.3362 6813.6708 73.4054 -67836.8291 -556.4769 0.0000 0.0000 22003.0840 -27265.0350 310.9367 -49268.1190 -27097.8525 309.8244 177.2566 165.3360 310458.0234 15.7777 15.2043 PRESSURE: 44019500 319.018 214.828 -154.684 214.828 -17.1797 -130.061 -154.684 -130.061 312.388 GPRESSURE: 44019500 468.549 250.114 -211.274 137.151 -156.248 -296.933 -8.78361 -312.182 326.377 PRESSAVG: 44019500 31.0269 -61.0291 -16.9305 -61.0291 -68.1536 1.88301 -16.9305 1.88301 4.70696 GPRESSAVG: 44019500 32.8147 -58.8591 -15.7025 -59.875 -69.4503 0.985149 -15.3754 2.93392 4.76932 TIMING: 44019500 CPU: 25604.5, 0.00886159/step Wall: 25604.5, 0.00886159/step, 14.7213 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44019500 1858.5714 10350.9173 6875.2898 92.3341 -68129.1634 -496.0758 0.0000 0.0000 21948.0143 -27500.1123 310.1585 -49448.1266 -27336.8585 309.6783 204.7421 212.8927 311605.1963 -10.8066 -10.6221 LDB: ============= START OF LOAD BALANCING ============== 25608.2 LDB: ============== END OF LOAD BALANCING =============== 25608.2 LDB: =============== DONE WITH MIGRATION ================ 25608.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25608.6 LDB: Largest compute 280 load 0.041211 is 13.7% of average load 0.301466 LDB: Average compute 0.011358 is 3.8% of average load 0.301466 LDB: TIME 25608.6 LOAD: AVG 0.301466 MAX 0.332793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25608.6 LOAD: AVG 0.301466 MAX 0.332793 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25608.6 LOAD: AVG 0.301466 MAX 0.319352 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25608.6 LDB: =============== DONE WITH MIGRATION ================ 25608.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44020000 -138.52 -268.6 -407.188 -268.6 -220.21 132.485 -407.188 132.485 -2.92784 GPRESSURE: 44020000 -145.827 -134.195 -214.982 -74.1821 -202.641 235.778 -277.561 63.0046 131.88 PRESSAVG: 44020000 -7.52895 -51.2736 18.0384 -51.2736 -104.612 15.9199 18.0384 15.9199 -10.8415 GPRESSAVG: 44020000 -5.82439 -52.0557 19.3809 -51.5256 -104.352 16.1759 20.1197 15.5922 -12.4485 TIMING: 44020000 CPU: 25609, 0.00894422/step Wall: 25609, 0.00894422/step, 14.8573 hours remaining, 3732.339844 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: 44020000 1886.9632 10287.4975 6902.8488 94.7645 -67736.4786 -640.4310 0.0000 0.0000 21809.5801 -27395.2555 308.2022 -49204.8356 -27218.8888 309.0526 -120.5527 -72.1962 311159.3574 -40.9942 -40.8749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44020000 WRITING COORDINATES TO DCD FILE AT STEP 44020000 WRITING COORDINATES TO RESTART FILE AT STEP 44020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44020500 272.018 127.071 222.635 127.071 88.8352 230.549 222.635 230.549 67.5836 GPRESSURE: 44020500 180.312 -4.99443 356.709 165.277 254.875 18.2201 41.6013 242.485 109.746 PRESSAVG: 44020500 -19.4111 -34.0992 34.1759 -34.0992 16.7162 -34.8063 34.1759 -34.8063 8.61926 GPRESSAVG: 44020500 -18.9905 -33.6168 34.276 -37.9048 17.595 -35.0931 32.5122 -35.2297 7.87058 TIMING: 44020500 CPU: 25613.6, 0.00925575/step Wall: 25613.6, 0.00925575/step, 15.3735 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44020500 1857.9385 10422.2228 6908.8821 81.2030 -67602.9165 -653.9521 0.0000 0.0000 21916.5897 -27070.0325 309.7144 -48986.6222 -26903.0216 310.8941 142.8124 181.6443 311463.6207 1.9748 2.1583 PRESSURE: 44021000 -196.059 233.205 -41.7565 233.205 -324.061 -442.184 -41.7565 -442.184 -321.372 GPRESSURE: 44021000 -231.085 324.153 -94.3553 152.707 -318.583 -460.883 71.6977 -398.629 -282.2 PRESSAVG: 44021000 48.2438 -42.0936 24.3169 -42.0936 13.1561 -16.7531 24.3169 -16.7531 -11.9611 GPRESSAVG: 44021000 49.7256 -42.8636 23.4559 -40.1607 11.513 -16.1334 24.4142 -16.0173 -12.0666 TIMING: 44021000 CPU: 25618.1, 0.0089008/step Wall: 25618.1, 0.0089008/step, 14.7827 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44021000 1850.3881 10242.3728 6920.4178 78.7734 -67880.4027 -723.3100 0.0000 0.0000 22036.6714 -27475.0890 311.4113 -49511.7605 -27287.1065 310.4861 -280.4972 -277.2896 311230.4848 16.4796 16.3907 LDB: ============= START OF LOAD BALANCING ============== 25622.7 LDB: ============== END OF LOAD BALANCING =============== 25622.7 LDB: =============== DONE WITH MIGRATION ================ 25622.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25623 LDB: Largest compute 116 load 0.037141 is 12.3% of average load 0.301328 LDB: Average compute 0.011396 is 3.8% of average load 0.301328 LDB: TIME 25623 LOAD: AVG 0.301328 MAX 0.327236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25623 LOAD: AVG 0.301328 MAX 0.327236 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25623 LOAD: AVG 0.301328 MAX 0.318566 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25623 LDB: =============== DONE WITH MIGRATION ================ 25623 Info: useSync: 1 useProxySync: 0 PRESSURE: 44021500 -95.4489 -7.7724 82.9241 -7.7724 -255.793 -371.305 82.9241 -371.305 138.303 GPRESSURE: 44021500 -145.584 -19.5971 71.6063 4.32711 -210.974 -275.34 128.961 -343.587 172.304 PRESSAVG: 44021500 29.0236 -6.1816 9.41013 -6.1816 -63.8606 5.39263 9.41013 5.39263 -9.43259 GPRESSAVG: 44021500 28.7032 -1.8741 9.94959 -8.2087 -63.0871 7.5597 10.5556 4.5359 -9.40619 TIMING: 44021500 CPU: 25622.5, 0.00891137/step Wall: 25622.5, 0.00891137/step, 14.7991 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44021500 1899.7793 10362.1815 6891.7575 73.2445 -67656.9188 -728.0618 0.0000 0.0000 22143.5784 -27014.4393 312.9221 -49158.0177 -26839.2266 310.5422 -70.9797 -61.4182 310997.3580 -14.7565 -14.5967 PRESSURE: 44022000 -506.66 -92.9619 83.7945 -92.9619 -111.128 4.46466 83.7945 4.46466 -12.2614 GPRESSURE: 44022000 -337.011 -30.9903 83.3916 -134.035 -214.949 212.889 111.615 -131.265 -45.5365 PRESSAVG: 44022000 1.91092 -13.5826 28.2109 -13.5826 -8.95604 35.236 28.2109 35.236 -12.9184 GPRESSAVG: 44022000 3.0526 -15.7416 28.485 -13.671 -8.31611 35.6666 27.6193 38.8352 -13.5818 TIMING: 44022000 CPU: 25627, 0.00897064/step Wall: 25627, 0.00897064/step, 14.8963 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44022000 1831.1704 10320.3771 6868.5177 77.5178 -67158.1030 -910.3970 0.0000 0.0000 22049.0955 -26921.8215 311.5869 -48970.9170 -26747.0039 311.2736 -210.0165 -199.1657 311557.0071 -6.6545 -6.2818 PRESSURE: 44022500 -359.801 -4.99659 7.88181 -4.99659 450.466 -641.07 7.88181 -641.07 332.218 GPRESSURE: 44022500 -381.168 42.6632 -14.6872 -24.6488 524.279 -684.542 -96.5195 -466.86 266.629 PRESSAVG: 44022500 80.6515 25.6981 37.8326 25.6981 -19.8662 -17.568 37.8326 -17.568 0.826997 GPRESSAVG: 44022500 82.2094 26.9738 36.8049 24.9428 -19.1496 -18.4503 37.128 -17.1058 -2.51731 TIMING: 44022500 CPU: 25631.5, 0.00892329/step Wall: 25631.5, 0.00892329/step, 14.8164 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44022500 1850.8711 10394.5951 6907.1769 85.3203 -67816.8355 -505.8631 0.0000 0.0000 21828.4114 -27256.3239 308.4683 -49084.7352 -27086.0405 310.5527 140.9613 136.5798 310493.9231 20.5374 20.1808 LDB: ============= START OF LOAD BALANCING ============== 25637 LDB: ============== END OF LOAD BALANCING =============== 25637 LDB: =============== DONE WITH MIGRATION ================ 25637 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25637.3 LDB: Largest compute 280 load 0.037560 is 12.5% of average load 0.301539 LDB: Average compute 0.011385 is 3.8% of average load 0.301539 LDB: TIME 25637.3 LOAD: AVG 0.301539 MAX 0.325557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25637.3 LOAD: AVG 0.301539 MAX 0.325557 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25637.3 LOAD: AVG 0.301539 MAX 0.319603 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25637.3 LDB: =============== DONE WITH MIGRATION ================ 25637.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44023000 54.3786 -149.288 -103.132 -149.288 -127.67 158.496 -103.132 158.496 -85.4417 GPRESSURE: 44023000 57.6467 -58.8407 -82.0847 -294.225 -71.8614 159.282 18.9206 154.252 -60.9461 PRESSAVG: 44023000 -3.1785 61.0004 75.3845 61.0004 1.35357 13.6021 75.3845 13.6021 5.28854 GPRESSAVG: 44023000 -4.5049 59.3687 76.9348 60.475 1.67474 13.7093 74.9439 13.6367 4.91618 TIMING: 44023000 CPU: 25635.9, 0.00894231/step Wall: 25635.9, 0.00894231/step, 14.8467 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44023000 1831.5153 10284.4183 6911.8201 81.9383 -67651.8619 -757.1106 0.0000 0.0000 21992.7343 -27306.5461 310.7904 -49299.2804 -27136.8271 309.6089 -52.9112 -25.0536 310889.5116 1.1545 0.6953 PRESSURE: 44023500 7.64 162.84 47.5576 162.84 138.06 110.128 47.5576 110.128 -142.457 GPRESSURE: 44023500 152.382 207.462 85.2177 74.7553 53.1981 27.172 -76.5836 198.148 -97.4025 PRESSAVG: 44023500 -5.32779 22.6691 24.1678 22.6691 -74.6376 33.5293 24.1678 33.5293 -51.9932 GPRESSAVG: 44023500 -7.16351 23.141 23.5615 24.8314 -74.9769 33.0667 22.3782 34.237 -51.4151 TIMING: 44023500 CPU: 25640.4, 0.00890793/step Wall: 25640.4, 0.00890793/step, 14.7884 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44023500 1838.4417 10279.9006 6870.9018 87.9349 -67656.8976 -689.2835 0.0000 0.0000 22049.1042 -27219.8979 311.5870 -49269.0021 -27051.5479 309.8420 1.0808 36.0593 310642.3971 -43.9862 -44.5185 PRESSURE: 44024000 438.817 -134.758 -339.977 -134.758 513.212 272.903 -339.977 272.903 -37.2327 GPRESSURE: 44024000 434.751 -141.839 -375.406 -45.9614 555.316 249.144 -22.1619 368.654 33.2209 PRESSAVG: 44024000 48.1954 -1.61798 43.5522 -1.61798 -41.5878 20.4859 43.5522 20.4859 -17.2258 GPRESSAVG: 44024000 49.3116 -0.537901 41.787 -5.07008 -40.4753 21.2431 46.3152 20.1136 -18.7074 TIMING: 44024000 CPU: 25644.9, 0.00895078/step Wall: 25644.9, 0.00895078/step, 14.8583 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44024000 1851.7572 10320.2429 6870.0333 86.0910 -67697.5705 -594.0735 0.0000 0.0000 21983.8990 -27179.6204 310.6656 -49163.5195 -27008.2726 309.9081 304.9320 341.0960 311199.7681 -3.5394 -3.2903 PRESSURE: 44024500 228.277 -360.082 -88.3249 -360.082 266.328 82.4911 -88.3249 82.4911 -353.757 GPRESSURE: 44024500 261.338 -272.493 -150.796 -457.85 312.493 117.137 -175.009 154.816 -359.526 PRESSAVG: 44024500 -4.7084 5.75351 -5.67035 5.75351 -33.8478 74.4932 -5.67035 74.4932 -4.8955 GPRESSAVG: 44024500 -5.81316 5.36589 -3.89948 6.67441 -32.1141 73.1429 -6.04976 72.7375 -5.12381 TIMING: 44024500 CPU: 25649.3, 0.00887836/step Wall: 25649.3, 0.00887836/step, 14.7368 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44024500 1917.7606 10407.7176 6863.1449 78.4494 -67581.9623 -626.3985 0.0000 0.0000 21943.2330 -26998.0553 310.0909 -48941.2883 -26824.7405 311.4934 46.9490 71.4348 311389.4790 -14.4839 -14.3503 LDB: ============= START OF LOAD BALANCING ============== 25651.2 LDB: ============== END OF LOAD BALANCING =============== 25651.2 LDB: =============== DONE WITH MIGRATION ================ 25651.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25651.6 LDB: Largest compute 2521 load 0.037259 is 12.4% of average load 0.299967 LDB: Average compute 0.011326 is 3.8% of average load 0.299967 LDB: TIME 25651.6 LOAD: AVG 0.299967 MAX 0.329672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25651.6 LOAD: AVG 0.299967 MAX 0.329672 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25651.6 LOAD: AVG 0.299967 MAX 0.317507 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25651.6 LDB: =============== DONE WITH MIGRATION ================ 25651.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44025000 -550.296 113.95 145.092 113.95 -540.252 -160.112 145.092 -160.112 -503.197 GPRESSURE: 44025000 -460.576 174.837 70.5537 26.3702 -432.675 12.9595 221.126 -22.6248 -668.189 PRESSAVG: 44025000 41.7335 15.9687 58.0044 15.9687 -63.3972 7.71052 58.0044 7.71052 -6.76454 GPRESSAVG: 44025000 42.3067 16.4997 58.2838 14.9662 -64.3269 8.60386 58.3121 8.66191 -5.09821 TIMING: 44025000 CPU: 25653.8, 0.00893329/step Wall: 25653.8, 0.00893328/step, 14.8268 hours remaining, 3732.339844 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: 44025000 1874.1703 10351.5299 6816.8186 80.3231 -67449.2817 -755.7917 0.0000 0.0000 21989.7160 -27092.5155 310.7478 -49082.2315 -26924.2732 310.2475 -531.2483 -520.4798 312707.7808 -9.4761 -9.0395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44025000 WRITING COORDINATES TO DCD FILE AT STEP 44025000 WRITING COORDINATES TO RESTART FILE AT STEP 44025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44025500 562.753 367.449 116.121 367.449 -443.998 224.951 116.121 224.951 25.8954 GPRESSURE: 44025500 580.296 264.493 164.675 271.261 -408.154 250.842 179.784 292.671 8.32402 PRESSAVG: 44025500 48.5531 -13.413 78.6485 -13.413 -18.355 -7.12827 78.6485 -7.12827 -23.1221 GPRESSAVG: 44025500 48.7106 -13.0699 78.8995 -15.173 -18.413 -7.79925 77.577 -6.20994 -22.9507 TIMING: 44025500 CPU: 25658.2, 0.00894129/step Wall: 25658.2, 0.00894129/step, 14.8388 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44025500 1883.7176 10373.6724 6911.2806 75.2284 -67338.1696 -774.3351 0.0000 0.0000 21801.7213 -27066.8845 308.0911 -48868.6057 -26900.7642 310.4066 48.2166 60.1554 312109.4916 2.3587 2.4490 PRESSURE: 44026000 262.066 -2.08617 78.9365 -2.08617 314.397 123.073 78.9365 123.073 354.363 GPRESSURE: 44026000 195.768 -38.1654 144.221 -40.3368 446.671 198.993 202.443 58.657 346.399 PRESSAVG: 44026000 84.8608 50.559 19.8816 50.559 -51.5372 59.8229 19.8816 59.8229 -2.27589 GPRESSAVG: 44026000 83.9505 49.4742 20.1387 50.5219 -52.9983 60.7842 20.9599 61.0049 -1.19023 TIMING: 44026000 CPU: 25662.7, 0.00895985/step Wall: 25662.7, 0.00895985/step, 14.8684 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44026000 1909.8559 10437.6201 6847.4994 89.3385 -67508.1487 -766.8109 0.0000 0.0000 21882.3691 -27108.2766 309.2308 -48990.6457 -26938.7717 311.0085 310.2751 329.6127 311255.8674 10.3492 9.9206 LDB: ============= START OF LOAD BALANCING ============== 25665.6 LDB: ============== END OF LOAD BALANCING =============== 25665.6 LDB: =============== DONE WITH MIGRATION ================ 25665.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25665.9 LDB: Largest compute 280 load 0.040493 is 13.4% of average load 0.301342 LDB: Average compute 0.011356 is 3.8% of average load 0.301342 LDB: TIME 25665.9 LOAD: AVG 0.301342 MAX 0.32646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25665.9 LOAD: AVG 0.301342 MAX 0.32646 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25665.9 LOAD: AVG 0.301342 MAX 0.319387 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25665.9 LDB: =============== DONE WITH MIGRATION ================ 25665.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44026500 -12.8684 216.257 -210.605 216.257 -1210.48 -101.178 -210.605 -101.178 111.6 GPRESSURE: 44026500 -98.7736 172.963 -255.888 46.3386 -998.425 -61.9546 -301.232 44.6819 44.81 PRESSAVG: 44026500 47.7003 -4.04161 -21.0836 -4.04161 -52.0983 -24.5217 -21.0836 -24.5217 -3.48179 GPRESSAVG: 44026500 46.608 -2.79556 -21.4414 -2.2544 -51.402 -25.8188 -21.3766 -24.6657 -3.92344 TIMING: 44026500 CPU: 25667.2, 0.00895387/step Wall: 25667.2, 0.00895387/step, 14.8572 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44026500 1962.1281 10343.3572 6892.5987 79.1002 -67202.8550 -997.1935 0.0000 0.0000 21965.9605 -26956.9040 310.4121 -48922.8645 -26784.6067 312.1025 -370.5830 -350.7963 312991.7932 -2.6266 -2.9058 PRESSURE: 44027000 119.069 -376.58 -38.7601 -376.58 -508.314 -237.483 -38.7601 -237.483 -163.578 GPRESSURE: 44027000 147.104 -299.456 88.1536 -396.211 -523.281 -279.661 39.8654 -117.143 -127.774 PRESSAVG: 44027000 28.4856 13.3275 4.84455 13.3275 -64.5617 -28.4072 4.84455 -28.4072 10.3821 GPRESSAVG: 44027000 30.5199 12.9013 3.08715 11.9941 -66.2605 -27.1482 4.98396 -28.4394 10.0705 TIMING: 44027000 CPU: 25671.7, 0.00896444/step Wall: 25671.7, 0.00896444/step, 14.8735 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44027000 1894.7399 10357.2353 6855.0364 85.4075 -67658.7908 -713.1150 0.0000 0.0000 21873.4803 -27306.0065 309.1052 -49179.4868 -27130.5102 310.5779 -184.2745 -167.9839 311177.8800 -8.5646 -8.5567 PRESSURE: 44027500 -131.731 -94.9803 81.1985 -94.9803 -121.881 -63.6255 81.1985 -63.6255 -214.334 GPRESSURE: 44027500 -101.362 7.61375 178.265 112.669 -227.109 -140.573 58.7028 -132.547 -103.191 PRESSAVG: 44027500 26.423 73.3284 34.4717 73.3284 -6.57941 11.3806 34.4717 11.3806 15.5686 GPRESSAVG: 44027500 26.6642 75.1616 34.1748 72.5922 -7.50762 10.703 36.5548 11.9383 16.6876 TIMING: 44027500 CPU: 25676.2, 0.0089869/step Wall: 25676.2, 0.00898689/step, 14.9095 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44027500 1839.0695 10294.5302 6844.2533 80.2636 -67423.4733 -748.5478 0.0000 0.0000 21896.3486 -27217.5559 309.4284 -49113.9045 -27049.0398 309.7997 -155.9818 -143.8875 311910.3564 11.8041 11.9481 LDB: ============= START OF LOAD BALANCING ============== 25679.9 LDB: ============== END OF LOAD BALANCING =============== 25679.9 LDB: =============== DONE WITH MIGRATION ================ 25679.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25680.3 LDB: Largest compute 83 load 0.036167 is 12.1% of average load 0.299632 LDB: Average compute 0.011296 is 3.8% of average load 0.299632 LDB: TIME 25680.3 LOAD: AVG 0.299632 MAX 0.320112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25680.3 LOAD: AVG 0.299632 MAX 0.320112 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25680.3 LOAD: AVG 0.299632 MAX 0.317568 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25680.3 LDB: =============== DONE WITH MIGRATION ================ 25680.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44028000 482.877 -265.87 -218.107 -265.87 -68.7758 263.903 -218.107 263.903 -678.316 GPRESSURE: 44028000 280.545 -518.644 -144.748 -125.678 125.728 181.161 -398.34 223.98 -644.277 PRESSAVG: 44028000 -80.3184 -41.7855 2.81101 -41.7855 44.9362 30.0851 2.81101 30.0851 23.0354 GPRESSAVG: 44028000 -77.9273 -41.4968 3.78761 -42.2634 46.9111 29.7732 3.30859 30.6717 21.6947 TIMING: 44028000 CPU: 25680.6, 0.00893862/step Wall: 25680.6, 0.00893862/step, 14.8282 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44028000 1844.1190 10148.1940 6875.3615 75.0610 -68007.1463 -371.2537 0.0000 0.0000 21896.7821 -27538.8823 309.4345 -49435.6645 -27365.2726 308.9697 -88.0714 -79.3347 312689.0768 -4.1156 -3.1072 PRESSURE: 44028500 -205.195 73.0533 191.621 73.0533 143.408 50.7545 191.621 50.7545 -173.724 GPRESSURE: 44028500 -271.451 55.5939 115.872 21.1417 134.288 221.333 36.697 -89.9862 -69.6142 PRESSAVG: 44028500 6.55501 -80.3188 -2.12642 -80.3188 5.80293 24.7723 -2.12642 24.7723 -8.92732 GPRESSAVG: 44028500 3.3141 -82.3581 -1.61748 -78.1139 6.15275 26.5492 -1.44737 24.7903 -8.172 TIMING: 44028500 CPU: 25685.1, 0.00891347/step Wall: 25685.1, 0.00891347/step, 14.7852 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44028500 1836.6039 10291.3394 6864.3336 81.9594 -67429.1196 -742.9172 0.0000 0.0000 22087.2825 -27010.5180 312.1265 -49097.8005 -26838.5449 310.3154 -78.5038 -68.9257 311788.9354 1.1435 0.4316 PRESSURE: 44029000 -144.107 -133.044 26.481 -133.044 -139.771 -164.011 26.481 -164.011 102.746 GPRESSURE: 44029000 -109.381 -378.129 16.4797 -171.26 -70.6177 -122.011 -247.299 -28.6049 70.0022 PRESSAVG: 44029000 65.0937 -51.4629 69.9662 -51.4629 -13.9318 10.9973 69.9662 10.9973 -6.99278 GPRESSAVG: 44029000 65.1459 -49.8377 69.7262 -54.3866 -14.7762 11.0524 71.4786 10.4836 -6.87803 TIMING: 44029000 CPU: 25689.6, 0.00892231/step Wall: 25689.6, 0.00892231/step, 14.7986 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44029000 1880.8763 10315.0170 6890.3944 82.8892 -67682.3074 -655.2436 0.0000 0.0000 21777.4644 -27390.9097 307.7483 -49168.3741 -27223.0517 309.7978 -60.3776 -36.6654 311486.4447 14.7230 14.4972 LDB: ============= START OF LOAD BALANCING ============== 25694.2 LDB: ============== END OF LOAD BALANCING =============== 25694.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25694.2 LDB: ============= START OF LOAD BALANCING ============== 25694.5 LDB: Largest compute 90 load 0.036699 is 12.2% of average load 0.300409 LDB: Average compute 0.011358 is 3.8% of average load 0.300409 LDB: TIME 25694.5 LOAD: AVG 0.300409 MAX 0.330976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25694.5 LOAD: AVG 0.300409 MAX 0.330976 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25694.5 LOAD: AVG 0.300409 MAX 0.31734 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25694.5 LDB: =============== DONE WITH MIGRATION ================ 25694.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44029500 -819.781 -72.5688 -213.732 -72.5688 -540.133 -282.318 -213.732 -282.318 34.5426 GPRESSURE: 44029500 -678.971 -112.956 -37.0744 -280.624 -470.071 -258.508 -271.812 -302.059 -145.838 PRESSAVG: 44029500 -0.920309 -73.9774 32.8912 -73.9774 -9.33377 18.1268 32.8912 18.1268 -2.2322 GPRESSAVG: 44029500 -0.589971 -72.9577 31.5294 -73.9588 -9.38106 18.9011 33.3369 17.1974 -1.92097 TIMING: 44029500 CPU: 25694, 0.00894651/step Wall: 25694, 0.00894651/step, 14.8375 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44029500 1913.4573 10252.3795 6883.9617 92.1542 -67286.3192 -946.0030 0.0000 0.0000 21789.5625 -27300.8070 307.9193 -49090.3695 -27136.3622 309.5323 -441.7905 -431.6266 311077.1537 -4.1621 -3.9640 PRESSURE: 44030000 -265.655 -148.211 34.7471 -148.211 106.244 -238.568 34.7471 -238.568 -618.202 GPRESSURE: 44030000 -139.628 14.5448 -40.0269 -135.109 13.2814 -262.619 31.1813 -21.5047 -555.216 PRESSAVG: 44030000 -37.1206 -27.7975 -8.62724 -27.7975 52.9993 40.9895 -8.62724 40.9895 2.11403 GPRESSAVG: 44030000 -35.295 -26.6943 -10.6134 -26.7418 52.4745 38.9656 -5.93609 40.0599 -0.463215 TIMING: 44030000 CPU: 25698.5, 0.00889206/step Wall: 25698.5, 0.00889206/step, 14.746 hours remaining, 3732.339844 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: 44030000 1876.0275 10361.1519 6965.5247 84.2647 -67612.3638 -610.3599 0.0000 0.0000 21906.0289 -27029.7259 309.5652 -48935.7548 -26868.3281 309.8404 -259.2041 -227.1875 310413.2572 5.9976 5.5721 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44030000 WRITING COORDINATES TO DCD FILE AT STEP 44030000 WRITING COORDINATES TO RESTART FILE AT STEP 44030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44030500 309.234 24.023 -490.572 24.023 494.587 82.329 -490.572 82.329 359.434 GPRESSURE: 44030500 400.632 219.812 -415.393 14.5548 540.803 -28.4473 -478.353 -26.5765 289.992 PRESSAVG: 44030500 -3.94952 40.2949 -11.1038 40.2949 -0.872049 76.005 -11.1038 76.005 15.1267 GPRESSAVG: 44030500 -4.50982 38.4852 -11.905 40.9385 -1.17485 74.9094 -11.0604 74.9718 13.2732 TIMING: 44030500 CPU: 25703, 0.0089825/step Wall: 25703, 0.0089825/step, 14.8947 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44030500 1818.3719 10322.9780 6913.8915 103.2656 -68020.1357 -487.7913 0.0000 0.0000 21965.2367 -27384.1833 310.4019 -49349.4200 -27205.4712 309.8574 387.7516 410.4757 310094.6278 3.4350 2.5295 LDB: ============= START OF LOAD BALANCING ============== 25708.5 LDB: ============== END OF LOAD BALANCING =============== 25708.5 LDB: =============== DONE WITH MIGRATION ================ 25708.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25708.9 LDB: Largest compute 2534 load 0.037603 is 12.6% of average load 0.299613 LDB: Average compute 0.011342 is 3.8% of average load 0.299613 LDB: TIME 25708.9 LOAD: AVG 0.299613 MAX 0.323766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25708.9 LOAD: AVG 0.299613 MAX 0.323766 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25708.9 LOAD: AVG 0.299613 MAX 0.31752 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25708.9 LDB: =============== DONE WITH MIGRATION ================ 25708.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44031000 -136.474 -1.51506 87.6041 -1.51506 -72.7032 -21.0407 87.6041 -21.0407 -226.206 GPRESSURE: 44031000 -81.5109 -74.3978 47.1437 71.3709 -170.375 -55.5434 37.4869 82.6196 -128.187 PRESSAVG: 44031000 -39.382 -13.9797 38.1625 -13.9797 9.07225 -2.0678 38.1625 -2.0678 5.21479 GPRESSAVG: 44031000 -39.1467 -14.6489 38.2114 -15.4808 8.31075 -2.02774 39.229 -3.1938 5.16742 TIMING: 44031000 CPU: 25707.5, 0.00897328/step Wall: 25707.5, 0.00897328/step, 14.8782 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44031000 1857.0625 10349.8999 6888.0357 81.0238 -67701.3088 -644.5413 0.0000 0.0000 22099.0111 -27070.8171 312.2923 -49169.8283 -26904.2784 310.2135 -145.1278 -126.6912 310997.5870 -8.3650 -8.5562 PRESSURE: 44031500 -37.9778 102.758 236.153 102.758 -75.9777 8.96968 236.153 8.96968 450.93 GPRESSURE: 44031500 37.1466 -69.6889 263.64 117.362 -21.8756 -88.1814 100.886 47.4567 334.768 PRESSAVG: 44031500 10.2244 -23.3676 95.6706 -23.3676 28.254 38.6315 95.6706 38.6315 15.2279 GPRESSAVG: 44031500 10.6406 -20.8095 94.9085 -21.7728 26.122 39.3032 93.3994 39.8496 15.1401 TIMING: 44031500 CPU: 25711.9, 0.00897513/step Wall: 25711.9, 0.00897513/step, 14.88 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44031500 1895.9430 10364.2568 6858.6833 73.7754 -67502.2598 -604.1397 0.0000 0.0000 21913.3047 -27000.4362 309.6680 -48913.7409 -26825.9509 310.8152 112.3248 116.6797 311048.2507 17.9021 17.3009 PRESSURE: 44032000 128.843 37.4099 -240.477 37.4099 -76.6764 -125.125 -240.477 -125.125 563.123 GPRESSURE: 44032000 202.162 141.941 -166.404 -38.6201 -21.2536 -84.0785 27.2617 -183.392 537.381 PRESSAVG: 44032000 6.542 -4.63259 123.722 -4.63259 18.9033 1.10203 123.722 1.10203 -0.46293 GPRESSAVG: 44032000 6.55027 -6.56275 122.288 -3.72692 17.5641 2.8637 124.606 2.01959 -0.37618 TIMING: 44032000 CPU: 25716.4, 0.00892283/step Wall: 25716.4, 0.00892283/step, 14.7921 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44032000 1874.3244 10230.9244 6870.2479 80.6165 -67764.3076 -625.7814 0.0000 0.0000 22167.2020 -27166.7738 313.2559 -49333.9758 -26986.9292 311.2909 205.0967 239.4300 310747.0383 8.3275 7.9127 PRESSURE: 44032500 683.639 239.787 45.198 239.787 -395.162 -569.303 45.198 -569.303 259.104 GPRESSURE: 44032500 535.545 327.365 -53.8842 187.488 -178.231 -602.858 17.8821 -419.307 196.101 PRESSAVG: 44032500 -25.5554 -48.9663 59.3934 -48.9663 1.55477 20.1276 59.3934 20.1276 5.14995 GPRESSAVG: 44032500 -26.71 -48.187 58.8554 -48.0817 1.69136 19.8444 60.5368 17.678 3.64958 TIMING: 44032500 CPU: 25720.9, 0.00895105/step Wall: 25720.9, 0.00895106/step, 14.8376 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44032500 1879.9084 10309.8214 6887.9725 77.1825 -67926.3326 -416.0342 0.0000 0.0000 21958.4457 -27229.0363 310.3059 -49187.4820 -27060.7273 309.8672 182.5268 184.4716 310082.0415 -6.2836 -7.1230 LDB: ============= START OF LOAD BALANCING ============== 25722.8 LDB: ============== END OF LOAD BALANCING =============== 25722.8 LDB: =============== DONE WITH MIGRATION ================ 25722.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25723.2 LDB: Largest compute 280 load 0.037756 is 12.5% of average load 0.300902 LDB: Average compute 0.011366 is 3.8% of average load 0.300902 LDB: TIME 25723.2 LOAD: AVG 0.300902 MAX 0.327849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25723.2 LOAD: AVG 0.300902 MAX 0.327849 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25723.2 LOAD: AVG 0.300902 MAX 0.318841 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25723.2 LDB: =============== DONE WITH MIGRATION ================ 25723.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44033000 -32.7764 269.621 238.563 269.621 -8.6571 -341.488 238.563 -341.488 227.918 GPRESSURE: 44033000 -26.9797 229.322 255.382 218.091 67.6497 -208.769 253.985 -304.979 214.36 PRESSAVG: 44033000 31.9064 -3.59651 8.80113 -3.59651 -24.3444 29.0023 8.80113 29.0023 10.7686 GPRESSAVG: 44033000 32.7992 -3.70792 7.54317 -3.73869 -26.3278 29.3975 8.04589 28.5683 11.9162 TIMING: 44033000 CPU: 25725.4, 0.00900908/step Wall: 25725.4, 0.00900908/step, 14.9326 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44033000 1867.3874 10282.6087 6866.9270 82.5644 -67865.5919 -600.3692 0.0000 0.0000 21705.1730 -27661.3005 306.7268 -49366.4735 -27490.7238 308.8416 62.1616 85.0100 310934.3561 6.1102 6.1292 PRESSURE: 44033500 687.052 -137.644 75.3403 -137.644 184.733 33.0697 75.3403 33.0697 -73.0232 GPRESSURE: 44033500 617.021 -42.2324 65.0131 -160.224 188.524 -106.243 -48.3692 268.48 28.124 PRESSAVG: 44033500 21.6196 -24.0585 10.6656 -24.0585 -64.8352 17.4488 10.6656 17.4488 26.0738 GPRESSAVG: 44033500 22.6598 -24.673 10.2913 -23.6375 -66.3525 18.6291 11.2329 18.1945 25.6873 TIMING: 44033500 CPU: 25729.9, 0.00893127/step Wall: 25729.9, 0.00893127/step, 14.8023 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44033500 1885.8494 10267.0109 6911.4213 74.6377 -67850.4954 -554.6382 0.0000 0.0000 21743.4064 -27522.8080 307.2671 -49266.2144 -27350.9849 308.1429 266.2539 277.8896 310580.1735 -5.7139 -6.0018 PRESSURE: 44034000 173.049 246.822 -30.3979 246.822 -348.462 -148.954 -30.3979 -148.954 592.758 GPRESSURE: 44034000 240.423 237.191 12.4492 262.208 -220.121 -152.893 -9.64631 -267.99 535.428 PRESSAVG: 44034000 34.503 26.2824 -60.2359 26.2824 -79.1367 10.2709 -60.2359 10.2709 -21.7046 GPRESSAVG: 44034000 31.9996 26.6706 -58.93 26.9264 -77.1743 10.9664 -58.8371 8.37646 -22.7123 TIMING: 44034000 CPU: 25734.3, 0.00896414/step Wall: 25734.3, 0.00896413/step, 14.8556 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44034000 1855.2510 10268.6294 6897.0004 80.0890 -67609.8050 -855.0981 0.0000 0.0000 21817.8491 -27546.0842 308.3190 -49363.9333 -27368.1508 308.8294 139.1149 185.2429 310568.7435 -22.1128 -22.6290 LDB: ============= START OF LOAD BALANCING ============== 25737.2 LDB: ============== END OF LOAD BALANCING =============== 25737.2 LDB: =============== DONE WITH MIGRATION ================ 25737.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25737.5 LDB: Largest compute 2528 load 0.038363 is 12.7% of average load 0.302141 LDB: Average compute 0.011397 is 3.8% of average load 0.302141 LDB: TIME 25737.5 LOAD: AVG 0.302141 MAX 0.325027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25737.6 LOAD: AVG 0.302141 MAX 0.325027 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25737.6 LOAD: AVG 0.302141 MAX 0.32004 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25737.6 LDB: =============== DONE WITH MIGRATION ================ 25737.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44034500 16.1395 216.567 -271.278 216.567 0.743542 -285.069 -271.278 -285.069 237.446 GPRESSURE: 44034500 147.527 85.9001 -95.9961 262.309 -80.7128 -246.116 -360.526 -182.215 229.195 PRESSAVG: 44034500 66.6204 33.1843 22.1519 33.1843 -29.9713 -4.92915 22.1519 -4.92915 -0.148526 GPRESSAVG: 44034500 66.4423 30.277 22.4084 32.929 -29.933 -3.30074 21.094 -6.21268 -1.11485 TIMING: 44034500 CPU: 25738.8, 0.00901028/step Wall: 25738.8, 0.00901028/step, 14.9308 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44034500 1839.8259 10386.6518 6912.7238 79.6608 -67957.2676 -593.1474 0.0000 0.0000 22059.1246 -27272.4281 311.7286 -49331.5527 -27105.9395 309.0336 84.7764 98.6699 310229.1253 12.1669 11.7981 WRITING COORDINATES TO DCD FILE AT STEP 44035000 WRITING COORDINATES TO RESTART FILE AT STEP 44035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44035000 498.889 89.7926 189.626 89.7926 187.732 76.3449 189.626 76.3449 344.171 GPRESSURE: 44035000 521.626 43.9961 89.9127 178.794 88.1808 119.635 80.2859 100.314 467.295 PRESSAVG: 44035000 10.4089 33.223 -24.4968 33.223 -54.1713 27.1827 -24.4968 27.1827 -9.46734 GPRESSAVG: 44035000 9.50348 33.218 -26.0987 33.5711 -53.0734 25.357 -24.5265 25.9468 -9.3791 TIMING: 44035000 CPU: 25743.4, 0.00905583/step Wall: 25743.4, 0.00905583/step, 15.005 hours remaining, 3732.339844 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: 44035000 1854.7337 10445.7351 6909.1571 98.5814 -67918.6537 -579.8646 0.0000 0.0000 21953.3551 -27236.9559 310.2339 -49190.3110 -27057.0056 310.9552 343.5971 359.0340 310568.6281 -17.7432 -17.6497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44035000 PRESSURE: 44035500 -752.431 107.938 105.65 107.938 -224.796 106.046 105.65 106.046 -413.149 GPRESSURE: 44035500 -588.9 286.775 271.466 224.872 -410.607 50.1628 64.5499 -81.5382 -306.78 PRESSAVG: 44035500 -49.4929 25.9897 -0.871682 25.9897 60.8072 87.9999 -0.871682 87.9999 -20.4878 GPRESSAVG: 44035500 -49.6873 27.4036 1.03641 26.0687 60.7337 90.7495 -0.90207 84.6967 -20.7065 TIMING: 44035500 CPU: 25747.9, 0.00903271/step Wall: 25747.9, 0.0090327/step, 14.9654 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44035500 1917.2718 10447.0670 6896.7008 74.9468 -67500.9644 -800.3242 0.0000 0.0000 21857.1552 -27108.1470 308.8745 -48965.3022 -26934.5450 310.9233 -463.4587 -435.4292 310141.8175 -3.0578 -3.2200 LDB: ============= START OF LOAD BALANCING ============== 25751.6 LDB: ============== END OF LOAD BALANCING =============== 25751.6 LDB: =============== DONE WITH MIGRATION ================ 25751.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25752 LDB: Largest compute 280 load 0.038672 is 12.8% of average load 0.302197 LDB: Average compute 0.011411 is 3.8% of average load 0.302197 LDB: TIME 25752 LOAD: AVG 0.302197 MAX 0.328542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25752 LOAD: AVG 0.302197 MAX 0.328542 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25752 LOAD: AVG 0.302197 MAX 0.320237 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25752 LDB: =============== DONE WITH MIGRATION ================ 25752 Info: useSync: 1 useProxySync: 0 PRESSURE: 44036000 249.503 -18.7883 -180.152 -18.7883 -384.166 66.8423 -180.152 66.8423 -71.7788 GPRESSURE: 44036000 248.25 -14.61 -83.0649 -72.9914 -312.297 220.056 -406.443 38.591 -43.7605 PRESSAVG: 44036000 -16.3616 45.3908 73.3519 45.3908 23.4138 -8.90012 73.3519 -8.90012 6.12378 GPRESSAVG: 44036000 -16.0086 44.8061 71.922 46.0987 23.4265 -7.45042 72.8242 -10.3259 5.04078 TIMING: 44036000 CPU: 25752.4, 0.00902514/step Wall: 25752.4, 0.00902515/step, 14.9517 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44036000 1843.5815 10308.7978 6846.9496 74.5048 -67583.5393 -693.8407 0.0000 0.0000 22001.5116 -27202.0346 310.9145 -49203.5463 -27021.7263 310.7713 -68.8139 -35.9359 309826.0179 4.3920 4.1529 PRESSURE: 44036500 -301.223 80.329 147.848 80.329 -81.2001 114.054 147.848 114.054 -378.654 GPRESSURE: 44036500 -311.679 195.853 259.764 0.869765 123.969 218.881 241.001 60.0529 -460.778 PRESSAVG: 44036500 -22.6295 71.4477 41.753 71.4477 3.44581 13.0479 41.753 13.0479 39.2646 GPRESSAVG: 44036500 -22.8747 73.6619 41.8213 72.649 2.16716 10.832 44.1168 9.9485 40.6278 TIMING: 44036500 CPU: 25756.9, 0.00895176/step Wall: 25756.9, 0.00895176/step, 14.8288 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44036500 1890.2365 10303.6547 6907.7698 83.3848 -67680.6752 -673.2442 0.0000 0.0000 22035.6483 -27133.2254 311.3969 -49168.8737 -26950.8747 310.6988 -253.6924 -216.1624 309475.1605 6.6936 6.6401 PRESSURE: 44037000 -214.877 -238.272 -13.0142 -238.272 99.6539 185.293 -13.0142 185.293 205.516 GPRESSURE: 44037000 -161.257 -313.13 115.187 -86.2137 59.0912 158.777 46.3177 78.885 204.493 PRESSAVG: 44037000 -37.6556 40.1609 -29.666 40.1609 28.4147 -3.61918 -29.666 -3.61918 -4.30287 GPRESSAVG: 44037000 -37.9205 39.8666 -31.0023 40.048 29.0984 -3.62097 -30.5449 -0.583631 -3.68151 TIMING: 44037000 CPU: 25761.4, 0.00902128/step Wall: 25761.4, 0.00902128/step, 14.9427 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44037000 1861.1658 10239.1827 6945.9740 74.6291 -67746.0073 -651.7506 0.0000 0.0000 21943.7330 -27333.0734 310.0980 -49276.8063 -27164.4218 310.0551 30.0978 34.1092 311133.5222 -4.5146 -4.1679 LDB: ============= START OF LOAD BALANCING ============== 25766 LDB: ============== END OF LOAD BALANCING =============== 25766 LDB: =============== DONE WITH MIGRATION ================ 25766 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25766.4 LDB: Largest compute 280 load 0.039682 is 13.1% of average load 0.301913 LDB: Average compute 0.011405 is 3.8% of average load 0.301913 LDB: TIME 25766.4 LOAD: AVG 0.301913 MAX 0.322251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25766.4 LOAD: AVG 0.301913 MAX 0.322251 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25766.4 LOAD: AVG 0.301913 MAX 0.320024 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25766.4 LDB: =============== DONE WITH MIGRATION ================ 25766.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44037500 -148.432 -160.288 -187.912 -160.288 -122.819 38.8596 -187.912 38.8596 86.4601 GPRESSURE: 44037500 51.7398 -117.034 -164.107 -76.4623 -256.898 -37.4956 -273.821 46.0477 44.3852 PRESSAVG: 44037500 96.0727 -21.9114 84.7721 -21.9114 -96.4474 -29.9425 84.7721 -29.9425 -13.5868 GPRESSAVG: 44037500 94.8196 -20.0701 86.1117 -21.9728 -96.981 -30.432 83.2813 -30.7562 -14.0082 TIMING: 44037500 CPU: 25765.9, 0.00898952/step Wall: 25765.9, 0.00898952/step, 14.8889 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44037500 1891.3947 10382.3181 6923.0178 82.6641 -67976.3919 -631.5228 0.0000 0.0000 21916.9267 -27411.5934 309.7192 -49328.5200 -27242.2609 309.6474 -61.5968 -53.5911 309941.9180 -4.6538 -5.3898 PRESSURE: 44038000 272.321 -18.1826 12.6764 -18.1826 135.468 -312.067 12.6764 -312.067 -232.051 GPRESSURE: 44038000 435.996 -2.95822 -128.132 -4.21595 24.0125 -136.66 147.558 -238.033 -159.449 PRESSAVG: 44038000 74.4242 8.80052 53.0552 8.80052 -32.639 -4.89325 53.0552 -4.89325 33.6499 GPRESSAVG: 44038000 76.3324 8.27151 52.5488 9.67368 -33.321 -4.0196 52.4331 -5.8774 34.2255 TIMING: 44038000 CPU: 25770.4, 0.00899787/step Wall: 25770.4, 0.00899787/step, 14.9015 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44038000 1910.8131 10466.8415 6887.7067 79.6644 -68132.2856 -533.6267 0.0000 0.0000 21910.0292 -27410.8574 309.6217 -49320.8867 -27239.1359 309.7826 58.5794 100.1865 310515.6531 25.1450 25.7456 PRESSURE: 44038500 826.853 407.34 -90.6995 407.34 535.345 -41.3272 -90.6995 -41.3272 196.244 GPRESSURE: 44038500 774.686 215.76 -297.145 518.093 658.807 -7.35875 -129.451 68.6667 219.579 PRESSAVG: 44038500 44.9288 -6.12972 56.2537 -6.12972 -29.128 -2.9382 56.2537 -2.9382 -13.1326 GPRESSAVG: 44038500 43.2203 -4.5063 59.1571 -6.03581 -29.027 -1.63741 57.1451 -2.83754 -12.7514 TIMING: 44038500 CPU: 25774.9, 0.00902131/step Wall: 25774.9, 0.00902131/step, 14.939 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44038500 1888.6360 10343.9180 6875.3516 70.1207 -68168.3684 -482.7188 0.0000 0.0000 21702.2075 -27770.8534 306.6849 -49473.0609 -27595.5265 309.1317 519.4808 551.0236 310376.9529 0.8894 0.4806 LDB: ============= START OF LOAD BALANCING ============== 25780.4 LDB: ============== END OF LOAD BALANCING =============== 25780.4 LDB: =============== DONE WITH MIGRATION ================ 25780.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25780.8 LDB: Largest compute 280 load 0.036874 is 12.2% of average load 0.301847 LDB: Average compute 0.011401 is 3.8% of average load 0.301847 LDB: TIME 25780.8 LOAD: AVG 0.301847 MAX 0.326563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25780.8 LOAD: AVG 0.301847 MAX 0.326563 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25780.8 LOAD: AVG 0.301847 MAX 0.319259 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25780.8 LDB: =============== DONE WITH MIGRATION ================ 25780.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44039000 548.855 211.756 -30.2605 211.756 392.671 15.5322 -30.2605 15.5322 478.197 GPRESSURE: 44039000 444.011 232.163 -112.58 240.418 377.976 41.4901 -83.694 -177.195 569.829 PRESSAVG: 44039000 54.2141 -19.4501 -5.82103 -19.4501 -14.3487 -22.4826 -5.82103 -22.4826 20.3761 GPRESSAVG: 44039000 55.3113 -21.9451 -4.33813 -18.4796 -14.0549 -24.3801 -4.93183 -21.5963 19.1723 TIMING: 44039000 CPU: 25779.4, 0.00902189/step Wall: 25779.4, 0.00902189/step, 14.9388 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44039000 1869.8797 10302.5445 6925.2129 80.4369 -67965.5191 -525.1784 0.0000 0.0000 21805.9525 -27506.6709 308.1509 -49312.6235 -27341.0790 309.0066 473.2407 463.9388 310117.1333 20.0805 20.1429 PRESSURE: 44039500 231.71 62.8974 -185.388 62.8974 -569.342 60.7985 -185.388 60.7985 -227.053 GPRESSURE: 44039500 105.694 91.0097 -192.89 -15.7346 -508.851 -35.6048 -83.8944 122.33 -94.8761 PRESSAVG: 44039500 38.8148 -25.7994 1.28931 -25.7994 36.8679 -53.2741 1.28931 -53.2741 -19.9825 GPRESSAVG: 44039500 38.6246 -24.902 0.514501 -25.5912 35.9222 -54.1364 1.69183 -52.554 -19.7924 TIMING: 44039500 CPU: 25783.9, 0.00896694/step Wall: 25783.9, 0.00896694/step, 14.8465 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44039500 1866.5064 10161.5787 6919.0324 85.2258 -67545.9883 -764.6566 0.0000 0.0000 21875.4074 -27402.8941 309.1324 -49278.3015 -27230.1725 308.7746 -188.2284 -166.0110 309499.9558 18.5667 18.2514 WRITING COORDINATES TO DCD FILE AT STEP 44040000 WRITING COORDINATES TO RESTART FILE AT STEP 44040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44040000 575.843 13.174 328.943 13.174 -33.3729 250.427 328.943 250.427 83.1416 GPRESSURE: 44040000 585.131 148.228 262.255 86.3104 71.6431 79.1946 270.522 169.957 111.569 PRESSAVG: 44040000 -74.4544 -26.548 -34.2787 -26.548 28.7384 -37.8961 -34.2787 -37.8961 -14.8483 GPRESSAVG: 44040000 -72.2763 -27.6886 -35.0324 -26.0971 27.424 -37.2767 -34.4573 -37.0299 -16.1718 TIMING: 44040000 CPU: 25788.4, 0.0090274/step Wall: 25788.4, 0.0090274/step, 14.9454 hours remaining, 3732.339844 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: 44040000 1836.5279 10456.4903 6907.7450 84.5168 -67912.8762 -655.9763 0.0000 0.0000 21977.2700 -27306.3026 310.5719 -49283.5725 -27132.5663 310.8731 208.5372 256.1146 309795.1166 -20.1881 -20.3414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44040000 PRESSURE: 44040500 451.189 -39.3507 100.835 -39.3507 -455.859 -286.39 100.835 -286.39 -229.457 GPRESSURE: 44040500 399.593 -7.13164 201.529 -118.679 -363.703 -144.26 119.599 -259.014 -180.644 PRESSAVG: 44040500 -17.8235 37.5857 51.2774 37.5857 0.973871 -27.0837 51.2774 -27.0837 5.15666 GPRESSAVG: 44040500 -17.0144 37.5708 50.6611 37.1964 1.13879 -26.4771 51.2209 -28.5508 4.0229 TIMING: 44040500 CPU: 25792.9, 0.00893712/step Wall: 25792.9, 0.00893712/step, 14.7947 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44040500 1854.7015 10314.4983 6936.9482 80.8544 -67970.1077 -455.5736 0.0000 0.0000 21881.2457 -27357.4333 309.2149 -49238.6789 -27192.7139 310.2725 -78.0424 -48.2515 311267.2884 -3.8977 -3.9509 LDB: ============= START OF LOAD BALANCING ============== 25794.8 LDB: ============== END OF LOAD BALANCING =============== 25794.8 LDB: =============== DONE WITH MIGRATION ================ 25794.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25795.2 LDB: Largest compute 280 load 0.039205 is 13.0% of average load 0.301888 LDB: Average compute 0.011371 is 3.8% of average load 0.301888 LDB: TIME 25795.2 LOAD: AVG 0.301888 MAX 0.329421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25795.2 LOAD: AVG 0.301888 MAX 0.329421 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25795.2 LOAD: AVG 0.301888 MAX 0.31922 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25795.2 LDB: =============== DONE WITH MIGRATION ================ 25795.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44041000 -104.747 -84.5881 -116.936 -84.5881 -202.826 -4.41524 -116.936 -4.41524 -310.087 GPRESSURE: 44041000 -140.274 -61.4515 -269.494 -101.333 -247.048 145.053 -278.161 54.9924 -139.666 PRESSAVG: 44041000 42.1679 6.00305 -31.5119 6.00305 -11.0127 51.17 -31.5119 51.17 -2.63072 GPRESSAVG: 44041000 41.3863 7.39489 -31.398 7.01172 -9.57857 51.4629 -32.7457 51.5182 -2.97198 TIMING: 44041000 CPU: 25797.4, 0.00899381/step Wall: 25797.4, 0.00899381/step, 14.8873 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44041000 1906.9241 10392.4453 6844.3025 82.4752 -67751.6301 -679.2140 0.0000 0.0000 21776.9874 -27427.7097 307.7416 -49204.6970 -27254.7998 309.3957 -205.8870 -175.6628 310377.2646 9.5082 9.6119 PRESSURE: 44041500 18.1702 -410.726 -439.967 -410.726 -40.2253 -95.2498 -439.967 -95.2498 19.9875 GPRESSURE: 44041500 -103.786 -255.9 -353.478 -257.813 -21.3787 12.4883 -193.207 -182 138.501 PRESSAVG: 44041500 -43.7217 -14.1079 3.12548 -14.1079 3.09056 -79.4694 3.12548 -79.4694 8.81351 GPRESSAVG: 44041500 -44.6844 -14.9662 1.33619 -12.3489 2.38 -77.1901 3.22908 -77.9852 9.78805 TIMING: 44041500 CPU: 25801.8, 0.0089698/step Wall: 25801.8, 0.0089698/step, 14.8463 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44041500 1813.7815 10377.2802 6905.5541 76.0992 -67794.0717 -773.7545 0.0000 0.0000 22018.0477 -27377.0636 311.1481 -49395.1112 -27206.4317 310.0437 -0.6892 4.4454 310568.3467 -10.6059 -10.8388 PRESSURE: 44042000 -45.167 754.012 -62.4814 754.012 -200.484 -226.572 -62.4814 -226.572 -107.077 GPRESSURE: 44042000 -36.2573 717.943 -245.669 659.421 -102.334 -309.026 -43.6822 -287.545 -126.378 PRESSAVG: 44042000 51.7367 -39.8836 46.0498 -39.8836 -58.2654 -18.5244 46.0498 -18.5244 11.4335 GPRESSAVG: 44042000 52.39 -39.3184 48.4057 -41.7412 -61.1944 -18.105 46.2054 -20.2049 11.1451 TIMING: 44042000 CPU: 25806.3, 0.00895415/step Wall: 25806.3, 0.00895415/step, 14.8191 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44042000 1800.2547 10407.5876 6920.7476 84.1139 -67877.8962 -511.2838 0.0000 0.0000 21736.5186 -27439.9575 307.1697 -49176.4761 -27275.8357 308.8343 -117.5761 -88.3231 312014.0535 1.6349 0.7802 LDB: ============= START OF LOAD BALANCING ============== 25809.2 LDB: ============== END OF LOAD BALANCING =============== 25809.2 LDB: =============== DONE WITH MIGRATION ================ 25809.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25809.5 LDB: Largest compute 130 load 0.038295 is 12.7% of average load 0.301455 LDB: Average compute 0.011363 is 3.8% of average load 0.301455 LDB: TIME 25809.5 LOAD: AVG 0.301455 MAX 0.334313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25809.5 LOAD: AVG 0.301455 MAX 0.334313 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25809.5 LOAD: AVG 0.301455 MAX 0.318831 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25809.5 LDB: =============== DONE WITH MIGRATION ================ 25809.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44042500 -329.224 -11.3479 -46.9124 -11.3479 -191.918 113.397 -46.9124 113.397 -693.99 GPRESSURE: 44042500 -268.772 64.1332 151.191 203.505 -253.4 47.4401 60.1862 187.754 -573.132 PRESSAVG: 44042500 -31.2352 -24.3796 7.57478 -24.3796 17.3228 -1.37544 7.57478 -1.37544 -7.57035 GPRESSAVG: 44042500 -31.6693 -24.0528 6.59581 -26.7498 16.0497 -3.26201 8.97224 0.765382 -7.93583 TIMING: 44042500 CPU: 25810.8, 0.00899136/step Wall: 25810.8, 0.00899136/step, 14.8794 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44042500 1922.9744 10305.6310 6862.3996 77.0239 -67984.5506 -577.8697 0.0000 0.0000 21914.8606 -27479.5308 309.6900 -49394.3914 -27307.9208 309.5843 -405.0441 -365.1017 309963.4788 -7.1609 -7.8518 PRESSURE: 44043000 65.9937 265.53 -301.631 265.53 -200.071 -658.787 -301.631 -658.787 -115.102 GPRESSURE: 44043000 141.037 108.447 -172.941 255.147 -282.183 -501.888 -439.624 -418.877 -61.8818 PRESSAVG: 44043000 -62.2977 -88.8527 47.4065 -88.8527 86.0579 -71.9864 47.4065 -71.9864 18.5359 GPRESSAVG: 44043000 -63.9606 -89.803 47.1079 -89.7009 84.5054 -69.6914 46.5234 -71.4165 17.9906 TIMING: 44043000 CPU: 25815.3, 0.00895433/step Wall: 25815.3, 0.00895432/step, 14.8169 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44043000 1895.7479 10376.3487 6939.1881 82.0182 -67646.7784 -737.1835 0.0000 0.0000 22068.0256 -27022.6334 311.8544 -49090.6590 -26843.7329 310.9115 -83.0598 -67.6757 310492.3048 14.0987 12.8451 PRESSURE: 44043500 -247.618 -210.748 -80.1142 -210.748 -466.487 199.539 -80.1142 199.539 73.7349 GPRESSURE: 44043500 -268.985 -63.0741 -38.0788 -175.413 -397.246 302.424 5.67365 170.196 37.0057 PRESSAVG: 44043500 -31.8218 -37.2708 43.0974 -37.2708 5.72634 -33.3093 43.0974 -33.3093 11.9912 GPRESSAVG: 44043500 -34.3287 -35.3552 43.7035 -38.0114 4.56749 -36.5186 43.0612 -36.0911 12.6307 TIMING: 44043500 CPU: 25819.8, 0.00898378/step Wall: 25819.8, 0.00898378/step, 14.8644 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44043500 1912.7650 10407.1886 6841.8951 96.9725 -67672.7530 -610.0017 0.0000 0.0000 21965.1874 -27058.7461 310.4012 -49023.9335 -26890.0497 312.7472 -213.4567 -209.7419 311739.8230 -4.7014 -5.7102 LDB: ============= START OF LOAD BALANCING ============== 25823.5 LDB: ============== END OF LOAD BALANCING =============== 25823.5 LDB: =============== DONE WITH MIGRATION ================ 25823.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25823.9 LDB: Largest compute 280 load 0.038186 is 12.7% of average load 0.301053 LDB: Average compute 0.011373 is 3.8% of average load 0.301053 LDB: TIME 25823.9 LOAD: AVG 0.301053 MAX 0.332676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25823.9 LOAD: AVG 0.301053 MAX 0.332676 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25823.9 LOAD: AVG 0.301053 MAX 0.318471 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25823.9 LDB: =============== DONE WITH MIGRATION ================ 25823.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44044000 -404.003 -20.0267 -69.7487 -20.0267 384.652 135.861 -69.7487 135.861 291.169 GPRESSURE: 44044000 -398.275 -12.3913 -168.36 -185.607 321.786 -82.3053 -88.6678 147.936 343.436 PRESSAVG: 44044000 -4.99263 -57.4634 17.0706 -57.4634 21.4123 0.403263 17.0706 0.403263 21.0456 GPRESSAVG: 44044000 -1.63482 -58.1372 16.3101 -58.273 21.2257 1.1904 17.1153 1.57336 20.1192 TIMING: 44044000 CPU: 25824.3, 0.00901215/step Wall: 25824.3, 0.00901216/step, 14.9101 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44044000 1798.1833 10344.6696 6943.3334 74.2390 -67821.8535 -673.0542 0.0000 0.0000 21963.9359 -27370.5465 310.3835 -49334.4824 -27188.0799 310.6531 90.6060 88.9823 311138.2215 12.4884 13.2367 PRESSURE: 44044500 -25.4394 186.428 25.4548 186.428 495.912 -163.999 25.4548 -163.999 554.052 GPRESSURE: 44044500 -43.9003 155.667 40.915 129.909 532.459 -109.798 -213.224 -248.346 551.127 PRESSAVG: 44044500 81.5559 -46.308 40.2592 -46.308 -27.5426 -32.4325 40.2592 -32.4325 -2.75955 GPRESSAVG: 44044500 81.3055 -46.5305 39.8256 -42.9926 -26.5893 -33.2097 41.1162 -33.0037 -4.65706 TIMING: 44044500 CPU: 25828.8, 0.00897463/step Wall: 25828.8, 0.00897463/step, 14.8468 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44044500 1865.9738 10424.6232 6882.1633 74.1070 -67877.1238 -507.4422 0.0000 0.0000 21868.5295 -27269.1693 309.0352 -49137.6988 -27097.6552 310.4081 341.5082 346.5618 311204.0702 17.0846 16.6864 WRITING COORDINATES TO DCD FILE AT STEP 44045000 WRITING COORDINATES TO RESTART FILE AT STEP 44045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44045000 -157.435 23.4084 -43.0012 23.4084 -174.567 264.526 -43.0012 264.526 -170.647 GPRESSURE: 44045000 -325.213 -212.129 31.6135 -77.0247 -124.753 354.522 -137.383 318.956 -23.7118 PRESSAVG: 44045000 20.1669 -65.0226 18.3975 -65.0226 12.3715 40.3094 18.3975 40.3094 -6.604 GPRESSAVG: 44045000 18.5495 -65.5699 16.9295 -66.0985 10.1307 39.5378 17.2047 38.5411 -6.56228 TIMING: 44045000 CPU: 25833.3, 0.00903581/step Wall: 25833.3, 0.00903581/step, 14.9467 hours remaining, 3732.339844 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: 44045000 1936.3448 10401.2593 6925.9296 84.6585 -67575.9589 -756.6110 0.0000 0.0000 21967.6200 -27016.7576 310.4355 -48984.3777 -26852.3259 310.6878 -167.5493 -157.8924 311795.3401 8.6448 7.3726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44045000 LDB: ============= START OF LOAD BALANCING ============== 25837.9 LDB: ============== END OF LOAD BALANCING =============== 25837.9 LDB: =============== DONE WITH MIGRATION ================ 25837.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25838.3 LDB: Largest compute 2550 load 0.038294 is 12.8% of average load 0.299938 LDB: Average compute 0.011314 is 3.8% of average load 0.299938 LDB: TIME 25838.3 LOAD: AVG 0.299938 MAX 0.32012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25838.3 LOAD: AVG 0.299938 MAX 0.32012 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25838.3 LOAD: AVG 0.299938 MAX 0.317405 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25838.3 LDB: =============== DONE WITH MIGRATION ================ 25838.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44045500 15.2022 -494.691 -465.993 -494.691 510.397 151.855 -465.993 151.855 701.743 GPRESSURE: 44045500 12.2596 -363.54 -486.163 -499.551 588.203 150.721 -75.9943 95.3193 688.153 PRESSAVG: 44045500 -52.0276 -87.3924 -68.5574 -87.3924 12.2893 -8.44951 -68.5574 -8.44951 -29.318 GPRESSAVG: 44045500 -52.0867 -86.5176 -67.7108 -90.1249 11.2392 -7.87596 -66.8905 -7.57774 -29.7867 TIMING: 44045500 CPU: 25837.8, 0.00900634/step Wall: 25837.8, 0.00900634/step, 14.8967 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44045500 1856.4538 10447.2843 6836.2077 87.6741 -67735.6091 -596.7584 0.0000 0.0000 21977.9290 -27126.8186 310.5812 -49104.7476 -26955.6281 311.2009 409.1139 429.5384 311704.1591 -23.0188 -23.5447 PRESSURE: 44046000 408.059 -318.143 -306.408 -318.143 243.454 -250.903 -306.408 -250.903 -282.045 GPRESSURE: 44046000 396.392 -183.994 -171.271 -158.771 464.747 -3.42416 -305.629 -230.608 -352.936 PRESSAVG: 44046000 -10.4092 -35.8674 -16.3475 -35.8674 -10.1747 18.9697 -16.3475 18.9697 19.6773 GPRESSAVG: 44046000 -9.87031 -32.8799 -16.507 -34.1906 -9.90472 20.0493 -16.5391 19.2742 19.0016 TIMING: 44046000 CPU: 25842.3, 0.00900166/step Wall: 25842.3, 0.00900166/step, 14.8877 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44046000 1872.0631 10332.6309 6840.6758 80.3293 -68137.5511 -434.4108 0.0000 0.0000 21938.1005 -27508.1623 310.0184 -49446.2628 -27326.8380 310.8880 123.1557 169.4009 310806.8682 -0.3022 -0.2578 PRESSURE: 44046500 -139.807 301.734 118.885 301.734 205.442 58.4267 118.885 58.4267 438.952 GPRESSURE: 44046500 -109.77 289.053 72.3492 157.66 318.488 -5.16081 53.5513 20.0058 366.956 PRESSAVG: 44046500 -16.6516 -34.0141 22.4775 -34.0141 -28.1949 -21.51 22.4775 -21.51 -9.83276 GPRESSAVG: 44046500 -17.6163 -36.6134 23.3845 -33.3267 -29.8393 -20.8867 21.5318 -22.6657 -9.85029 TIMING: 44046500 CPU: 25846.8, 0.00901236/step Wall: 25846.8, 0.00901236/step, 14.9042 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44046500 1827.2442 10257.8987 6871.8301 89.2565 -67796.0789 -606.4719 0.0000 0.0000 21986.8831 -27369.4382 310.7077 -49356.3212 -27186.1028 308.7650 168.1958 191.8914 311124.9689 -18.2264 -19.1020 LDB: ============= START OF LOAD BALANCING ============== 25852.3 LDB: ============== END OF LOAD BALANCING =============== 25852.3 LDB: =============== DONE WITH MIGRATION ================ 25852.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25852.7 LDB: Largest compute 2550 load 0.039879 is 13.2% of average load 0.301952 LDB: Average compute 0.011364 is 3.8% of average load 0.301952 LDB: TIME 25852.7 LOAD: AVG 0.301952 MAX 0.32754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25852.7 LOAD: AVG 0.301952 MAX 0.32754 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25852.7 LOAD: AVG 0.301952 MAX 0.319998 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25852.7 LDB: =============== DONE WITH MIGRATION ================ 25852.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44047000 -48.5124 -50.9399 141.004 -50.9399 -105.797 -82.3682 141.004 -82.3682 -246.688 GPRESSURE: 44047000 35.7365 -204.117 218.587 -258.357 -179.604 -32.9213 89.9147 -103.857 -198.225 PRESSAVG: 44047000 19.5417 -36.7898 -41.1169 -36.7898 -14.8658 -34.667 -41.1169 -34.667 35.1571 GPRESSAVG: 44047000 19.2732 -37.7314 -39.6814 -35.564 -16.272 -37.1796 -40.9704 -31.4656 34.6557 TIMING: 44047000 CPU: 25851.3, 0.00900209/step Wall: 25851.3, 0.00900209/step, 14.886 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44047000 1875.7850 10334.8794 6871.8106 74.4751 -67956.0701 -508.1868 0.0000 0.0000 21824.6500 -27482.6569 308.4151 -49307.3068 -27312.4938 309.1268 -133.6658 -114.0307 310489.0023 13.2777 12.5523 PRESSURE: 44047500 -121.441 -225.581 -337.78 -225.581 306.944 -124.658 -337.78 -124.658 -337.882 GPRESSURE: 44047500 -20.217 -378.028 -353.951 -360.391 206.02 -333.281 -318.254 -81.8856 -310.284 PRESSAVG: 44047500 -8.00617 -34.9568 18.359 -34.9568 18.4299 -7.88427 18.359 -7.88427 0.48384 GPRESSAVG: 44047500 -8.7335 -33.929 19.0272 -33.6825 16.3694 -9.30524 16.8911 -9.6115 1.68947 TIMING: 44047500 CPU: 25855.8, 0.00893397/step Wall: 25855.8, 0.00893397/step, 14.7721 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44047500 1863.7140 10413.0938 6930.7993 85.8807 -67664.6403 -719.8586 0.0000 0.0000 21972.1057 -27118.9053 310.4989 -49091.0110 -26939.2235 309.6742 -50.7929 -41.4938 310291.8515 3.6359 3.1084 PRESSURE: 44048000 697.399 146.202 -223.208 146.202 730.981 -210.371 -223.208 -210.371 218.914 GPRESSURE: 44048000 783.303 245.808 -208.742 197.549 728.78 -346.708 -5.64883 21.1281 184.79 PRESSAVG: 44048000 10.8579 -49.0715 -0.302177 -49.0715 -35.6869 -58.3466 -0.302177 -58.3466 2.41519 GPRESSAVG: 44048000 11.8379 -47.5383 -0.780433 -49.6914 -36.2405 -57.0924 -1.32209 -59.8455 0.630176 TIMING: 44048000 CPU: 25860.3, 0.00898736/step Wall: 25860.3, 0.00898736/step, 14.8591 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44048000 1851.3306 10357.7557 6893.4571 91.9470 -67624.2621 -684.3347 0.0000 0.0000 22229.2285 -26884.8778 314.1325 -49114.1063 -26707.4499 311.4360 549.0978 565.6246 310505.4765 -7.4712 -7.9242 PRESSURE: 44048500 -227.288 -242.434 -268.698 -242.434 156.474 9.65862 -268.698 9.65862 73.3191 GPRESSURE: 44048500 -148.204 3.80944 -300.341 -170.79 276.564 -70.9016 -104 -71.5135 -92.0319 PRESSAVG: 44048500 27.6143 -49.5209 64.6366 -49.5209 -49.8806 -28.1013 64.6366 -28.1013 11.9481 GPRESSAVG: 44048500 26.8802 -50.1384 62.1069 -49.4352 -47.0079 -29.4162 64.849 -26.8684 12.2774 TIMING: 44048500 CPU: 25864.8, 0.00901554/step Wall: 25864.8, 0.00901554/step, 14.9044 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44048500 1796.8560 10261.6695 6903.5087 85.3055 -67474.1785 -680.4579 0.0000 0.0000 21963.1943 -27144.1023 310.3730 -49107.2967 -26982.2765 310.6624 0.8352 12.1095 312230.0083 -3.4394 -2.6168 LDB: ============= START OF LOAD BALANCING ============== 25866.7 LDB: ============== END OF LOAD BALANCING =============== 25866.7 LDB: =============== DONE WITH MIGRATION ================ 25866.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25867.1 LDB: Largest compute 280 load 0.036780 is 12.2% of average load 0.300528 LDB: Average compute 0.011344 is 3.8% of average load 0.300528 LDB: TIME 25867.1 LOAD: AVG 0.300528 MAX 0.327956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25867.1 LOAD: AVG 0.300528 MAX 0.327956 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25867.1 LOAD: AVG 0.300528 MAX 0.317362 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25867.1 LDB: =============== DONE WITH MIGRATION ================ 25867.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44049000 -194.145 -79.4105 108.124 -79.4105 -622.33 -317.791 108.124 -317.791 -326.691 GPRESSURE: 44049000 -210.113 -82.3601 79.5082 -161.825 -542.747 -237.974 246.614 -412.78 -348.766 PRESSAVG: 44049000 9.59027 5.83365 -10.0839 5.83365 30.3768 2.42352 -10.0839 2.42352 -9.85579 GPRESSAVG: 44049000 9.9138 6.55306 -9.47938 5.16559 27.9412 1.73501 -9.95486 1.99295 -10.5596 TIMING: 44049000 CPU: 25869.3, 0.00894496/step Wall: 25869.3, 0.00894496/step, 14.7865 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44049000 1835.9595 10341.0149 6905.9295 85.3617 -67453.9269 -878.9521 0.0000 0.0000 21938.5084 -27226.1048 310.0241 -49164.6133 -27054.6979 310.5059 -381.0553 -367.2085 310655.3359 10.0371 9.0985 PRESSURE: 44049500 -243.453 74.048 133.259 74.048 295.966 438.58 133.259 438.58 463.566 GPRESSURE: 44049500 -159.179 27.8341 61.7024 19.2636 378.301 482.245 312.996 319.938 398.282 PRESSAVG: 44049500 -37.085 -7.04017 -19.4292 -7.04017 48.6135 1.40387 -19.4292 1.40387 20.6271 GPRESSAVG: 44049500 -38.6441 -7.65008 -18.8595 -3.78984 48.7737 2.51792 -19.7704 2.79912 21.3789 TIMING: 44049500 CPU: 25873.7, 0.00891648/step Wall: 25873.7, 0.00891649/step, 14.7382 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44049500 1918.0194 10239.5198 6879.5574 83.8707 -67846.9124 -533.1824 0.0000 0.0000 22011.3195 -27247.8081 311.0531 -49259.1276 -27067.7216 310.4084 172.0264 205.8016 311109.8902 10.7186 10.5028 WRITING COORDINATES TO DCD FILE AT STEP 44050000 WRITING COORDINATES TO RESTART FILE AT STEP 44050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44050000 -597.664 -202.827 -324.917 -202.827 -298.901 -207.856 -324.917 -207.856 -61.4024 GPRESSURE: 44050000 -400.856 18.6508 -218.237 -117.665 -505.873 -144.3 -313.517 -198.006 -3.31987 PRESSAVG: 44050000 -32.0652 -61.1312 -12.7111 -61.1312 34.8135 12.3545 -12.7111 12.3545 -11.5951 GPRESSAVG: 44050000 -31.2986 -58.7191 -11.1783 -62.7218 33.8774 11.0659 -12.0672 12.3796 -11.0515 TIMING: 44050000 CPU: 25878.2, 0.00896541/step Wall: 25878.2, 0.00896541/step, 14.8178 hours remaining, 3732.339844 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: 44050000 1805.0173 10319.6970 6895.6581 82.7266 -67848.0331 -740.7404 0.0000 0.0000 21832.6024 -27653.0722 308.5275 -49485.6745 -27499.7047 309.1021 -319.3226 -303.3498 310806.0937 -2.9489 -2.8242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44050000 LDB: ============= START OF LOAD BALANCING ============== 25881 LDB: ============== END OF LOAD BALANCING =============== 25881 LDB: =============== DONE WITH MIGRATION ================ 25881 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25881.4 LDB: Largest compute 2529 load 0.038037 is 12.6% of average load 0.302337 LDB: Average compute 0.011384 is 3.8% of average load 0.302337 LDB: TIME 25881.4 LOAD: AVG 0.302337 MAX 0.31994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25881.4 LOAD: AVG 0.302337 MAX 0.31994 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25881.4 LOAD: AVG 0.302337 MAX 0.31994 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25881.4 LDB: =============== DONE WITH MIGRATION ================ 25881.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44050500 219.599 275.725 -37.2278 275.725 807.657 221.053 -37.2278 221.053 -182.002 GPRESSURE: 44050500 164.224 308.064 -140.66 65.2501 806.498 66.4697 -126.242 468.01 -73.6159 PRESSAVG: 44050500 2.01588 -36.9288 8.74203 -36.9288 -23.1701 -45.5707 8.74203 -45.5707 -6.06245 GPRESSAVG: 44050500 3.0703 -38.636 9.62632 -38.2637 -24.3845 -43.2023 10.3806 -45.2971 -5.91651 TIMING: 44050500 CPU: 25882.7, 0.00897662/step Wall: 25882.7, 0.00897662/step, 14.8351 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44050500 1877.4931 10342.3212 6914.1571 73.0348 -67939.1041 -588.6501 0.0000 0.0000 21991.8570 -27328.8910 310.7780 -49320.7481 -27156.7985 308.8088 281.7512 299.0353 310667.6151 -9.0722 -9.0769 PRESSURE: 44051000 481.986 -263.677 171.879 -263.677 208.567 -85.041 171.879 -85.041 -637.945 GPRESSURE: 44051000 433.368 -267.541 145.124 -239.727 268.486 -81.9281 202.097 -170.641 -638.769 PRESSAVG: 44051000 10.2421 -6.6826 5.14394 -6.6826 59.0713 -60.6081 5.14394 -60.6081 -24.2846 GPRESSAVG: 44051000 10.5615 -6.9018 2.52335 -4.42979 59.0698 -60.0246 5.88266 -58.8283 -24.6767 TIMING: 44051000 CPU: 25887.2, 0.00899754/step Wall: 25887.2, 0.00899755/step, 14.8684 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44051000 1896.7823 10351.4940 6934.1708 84.8878 -67988.7428 -568.5462 0.0000 0.0000 21945.2264 -27344.7277 310.1191 -49289.9542 -27172.8793 310.0369 17.5360 21.0285 310560.6945 15.0096 14.9849 PRESSURE: 44051500 118.608 -143.274 333.392 -143.274 -218.682 275.567 333.392 275.567 -416.415 GPRESSURE: 44051500 205.978 34.692 163.476 54.9662 -350.646 405.833 231.658 202.682 -397.833 PRESSAVG: 44051500 37.4274 -39.5325 -13.9043 -39.5325 6.76505 -4.85529 -13.9043 -4.85529 -10.7957 GPRESSAVG: 44051500 35.6709 -41.3216 -13.7087 -37.9049 8.38729 -4.67053 -14.1588 -7.0499 -8.17791 TIMING: 44051500 CPU: 25891.7, 0.00896055/step Wall: 25891.7, 0.00896055/step, 14.8061 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44051500 1887.2568 10415.4001 6870.9791 72.8303 -67944.5747 -688.4563 0.0000 0.0000 22181.3271 -27205.2377 313.4555 -49386.5648 -27025.2543 310.9577 -172.1629 -180.8338 309978.4965 11.1322 11.9601 LDB: ============= START OF LOAD BALANCING ============== 25895.4 LDB: ============== END OF LOAD BALANCING =============== 25895.4 LDB: =============== DONE WITH MIGRATION ================ 25895.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25895.8 LDB: Largest compute 81 load 0.038480 is 12.8% of average load 0.299818 LDB: Average compute 0.011341 is 3.8% of average load 0.299818 LDB: TIME 25895.8 LOAD: AVG 0.299818 MAX 0.333196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25895.8 LOAD: AVG 0.299818 MAX 0.333196 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25895.8 LOAD: AVG 0.299818 MAX 0.317462 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25895.8 LDB: =============== DONE WITH MIGRATION ================ 25895.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44052000 196.937 499.074 -40.5422 499.074 -29.7222 294.834 -40.5422 294.834 17.6374 GPRESSURE: 44052000 358.055 324.522 69.2192 403.138 -124.931 174.493 146.15 247.939 31.5025 PRESSAVG: 44052000 36.7762 13.9896 -2.47145 13.9896 -63.1397 -24.5935 -2.47145 -24.5935 12.3883 GPRESSAVG: 44052000 36.47 15.3184 -1.41639 14.3188 -64.0699 -25.0508 0.939182 -22.0075 12.6381 TIMING: 44052000 CPU: 25896.2, 0.00904944/step Wall: 25896.2, 0.00904944/step, 14.9517 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44052000 1915.1334 10395.5529 6884.3353 80.7920 -67876.2363 -657.0485 0.0000 0.0000 22059.6863 -27197.7849 311.7366 -49257.4712 -27027.9568 310.8576 61.6173 88.2087 310946.1386 -4.6584 -4.9872 PRESSURE: 44052500 322.339 88.4935 220.673 88.4935 26.7742 4.47265 220.673 4.47265 -64.7845 GPRESSURE: 44052500 408.294 -15.3895 149.018 99.7137 -16.4063 38.3918 15.7642 -3.24844 -36.6229 PRESSAVG: 44052500 -21.4514 62.9285 21.041 62.9285 6.65359 41.8919 21.041 41.8919 -3.80324 GPRESSAVG: 44052500 -21.4582 63.9723 20.707 64.1229 4.43001 39.8977 21.2017 38.7838 -4.45309 TIMING: 44052500 CPU: 25900.7, 0.0089545/step Wall: 25900.7, 0.0089545/step, 14.7936 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44052500 1874.2401 10369.0506 6921.6803 83.0422 -68022.7454 -426.5387 0.0000 0.0000 22042.7180 -27158.5528 311.4968 -49201.2709 -26992.1996 310.7859 94.7764 118.4218 311103.0793 -6.2003 -7.1604 PRESSURE: 44053000 273.315 64.7522 -48.2876 64.7522 -200.643 378.059 -48.2876 378.059 536.021 GPRESSURE: 44053000 303.495 -9.51601 110.244 97.7336 -160.91 253.852 -130.657 432.87 521.566 PRESSAVG: 44053000 0.872559 59.1902 72.4667 59.1902 -5.09632 -72.2412 72.4667 -72.2412 7.75176 GPRESSAVG: 44053000 -0.024831 60.1887 73.6454 58.2606 -3.45956 -73.7387 72.0549 -71.599 8.00528 TIMING: 44053000 CPU: 25905.2, 0.00899627/step Wall: 25905.2, 0.00899627/step, 14.8613 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44053000 1846.2110 10199.5715 6898.3826 89.7734 -67784.9413 -631.1181 0.0000 0.0000 22189.5275 -27192.5933 313.5714 -49382.1208 -27019.8673 311.0494 202.8977 221.3837 311589.5458 1.1760 1.5070 LDB: ============= START OF LOAD BALANCING ============== 25909.8 LDB: ============== END OF LOAD BALANCING =============== 25909.8 LDB: =============== DONE WITH MIGRATION ================ 25909.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25910.2 LDB: Largest compute 280 load 0.042322 is 14.1% of average load 0.300852 LDB: Average compute 0.011376 is 3.8% of average load 0.300852 LDB: TIME 25910.2 LOAD: AVG 0.300852 MAX 0.322901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25910.2 LOAD: AVG 0.300852 MAX 0.322901 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25910.2 LOAD: AVG 0.300852 MAX 0.318614 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25910.2 LDB: =============== DONE WITH MIGRATION ================ 25910.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44053500 -317.76 274.185 265.236 274.185 293.881 -274.257 265.236 -274.257 748.183 GPRESSURE: 44053500 -210.753 501.825 152.087 285.077 388.26 -177.531 441.752 -41.4809 571.076 PRESSAVG: 44053500 12.8135 -8.90824 31.2325 -8.90824 39.4451 -4.78557 31.2325 -4.78557 -6.30632 GPRESSAVG: 44053500 12.8918 -10.0116 30.6384 -7.81345 38.8645 -4.79812 30.7913 -3.88378 -5.93101 TIMING: 44053500 CPU: 25909.7, 0.00907887/step Wall: 25909.7, 0.00907887/step, 14.9965 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44053500 1876.4904 10282.4672 6895.3667 91.6729 -67825.4855 -722.2199 0.0000 0.0000 22244.8501 -27156.8581 314.3532 -49401.7082 -26971.4790 311.5341 241.4345 249.5277 309025.9970 15.3174 15.2751 PRESSURE: 44054000 -152.279 169.598 -422.102 169.598 347.041 13.8281 -422.102 13.8281 -546.462 GPRESSURE: 44054000 -140.638 69.3284 -462.609 -30.2186 371.286 -52.7169 -353.285 198.175 -482.297 PRESSAVG: 44054000 -6.76001 1.49075 27.4402 1.49075 -19.7938 -5.79893 27.4402 -5.79893 -13.9745 GPRESSAVG: 44054000 -6.18514 1.53583 28.3128 1.56099 -19.9705 -5.87623 25.9509 -6.34525 -12.7935 TIMING: 44054000 CPU: 25914.2, 0.0089662/step Wall: 25914.2, 0.0089662/step, 14.8092 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44054000 1868.8562 10292.5358 6872.5472 83.8935 -67809.4265 -667.3180 0.0000 0.0000 22075.9546 -27282.9571 311.9665 -49358.9117 -27107.2250 310.9161 -117.2332 -83.8832 310373.0834 -13.5094 -12.9831 PRESSURE: 44054500 -53.3806 -24.4404 -162.438 -24.4404 -21.7116 458.604 -162.438 458.604 204.246 GPRESSURE: 44054500 10.6933 64.191 -190.972 -196.722 -8.21318 430.977 -220.647 308.578 138.143 PRESSAVG: 44054500 -5.86 -13.2719 53.3699 -13.2719 70.1997 10.3788 53.3699 10.3788 3.14405 GPRESSAVG: 44054500 -5.02197 -13.0288 54.1882 -12.5219 70.5732 9.69744 54.2045 10.1255 2.45206 TIMING: 44054500 CPU: 25918.7, 0.00903508/step Wall: 25918.7, 0.00903508/step, 14.9217 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44054500 1858.9597 10404.2336 6887.3673 91.0762 -67864.8980 -615.9550 0.0000 0.0000 21838.0385 -27401.1777 308.6043 -49239.2162 -27223.0919 310.8064 43.0512 46.8742 310536.4495 22.4946 22.6678 LDB: ============= START OF LOAD BALANCING ============== 25924.2 LDB: ============== END OF LOAD BALANCING =============== 25924.2 LDB: =============== DONE WITH MIGRATION ================ 25924.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25924.6 LDB: Largest compute 130 load 0.039567 is 13.2% of average load 0.300442 LDB: Average compute 0.011310 is 3.8% of average load 0.300442 LDB: TIME 25924.6 LOAD: AVG 0.300442 MAX 0.327271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25924.6 LOAD: AVG 0.300442 MAX 0.327271 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25924.6 LOAD: AVG 0.300442 MAX 0.317778 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25924.6 LDB: =============== DONE WITH MIGRATION ================ 25924.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44055000 WRITING COORDINATES TO RESTART FILE AT STEP 44055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44055000 -189.196 -135.39 -61.5598 -135.39 79.8805 -400.731 -61.5598 -400.731 -149.317 GPRESSURE: 44055000 -211.516 -105.296 -186.894 4.2731 -56.827 -365.486 25.3668 -245.952 53.4667 PRESSAVG: 44055000 25.2609 3.57482 4.6448 3.57482 -30.8217 -56.5602 4.6448 -56.5602 29.36 GPRESSAVG: 44055000 25.87 2.99765 4.38778 5.19442 -31.8145 -55.384 7.25295 -53.9852 29.494 TIMING: 44055000 CPU: 25923.2, 0.00899753/step Wall: 25923.2, 0.00899753/step, 14.8584 hours remaining, 3732.339844 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: 44055000 1859.0034 10224.1426 6918.4565 84.2242 -67815.0293 -581.5380 0.0000 0.0000 22132.5859 -27178.1548 312.7667 -49310.7407 -27003.0077 309.4849 -86.2108 -71.6253 311882.2092 7.9331 7.8499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44055000 PRESSURE: 44055500 75.3128 -215.406 225.374 -215.406 2.07976 -501.542 225.374 -501.542 -26.9232 GPRESSURE: 44055500 -36.6172 -227.82 212.747 -245.729 38.5224 -275.903 212.389 -356.925 34.7166 PRESSAVG: 44055500 32.7767 -1.69653 42.2737 -1.69653 -37.6314 -5.89305 42.2737 -5.89305 12.8184 GPRESSAVG: 44055500 33.2413 -1.89636 42.8042 -3.19035 -35.96 -5.76192 40.9879 -5.68181 12.8644 TIMING: 44055500 CPU: 25927.7, 0.00895355/step Wall: 25927.7, 0.00895355/step, 14.7845 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44055500 1797.4954 10285.7265 6914.0136 86.1393 -67694.0400 -725.0342 0.0000 0.0000 21975.7993 -27359.9000 310.5511 -49335.6993 -27188.2903 309.7135 16.8231 12.2073 310546.6613 2.6546 3.3819 PRESSURE: 44056000 -121.373 149.752 222.182 149.752 581.284 -28.6027 222.182 -28.6027 -657.386 GPRESSURE: 44056000 -50.4885 113.696 432.328 51.1536 410.742 -41.6471 85.6981 -0.0892489 -508.516 PRESSAVG: 44056000 25.9491 -25.7434 61.039 -25.7434 -4.08162 12.3888 61.039 12.3888 6.79639 GPRESSAVG: 44056000 26.1878 -26.8679 62.2296 -23.6031 -4.86815 13.0142 61.984 12.9657 6.24851 TIMING: 44056000 CPU: 25932.2, 0.00895461/step Wall: 25932.2, 0.00895461/step, 14.7851 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44056000 1935.6301 10322.7911 6867.7674 81.3961 -67838.8402 -579.3896 0.0000 0.0000 21881.5835 -27329.0616 309.2197 -49210.6451 -27147.9470 310.2007 -65.8249 -49.4209 310986.7710 9.5546 9.1894 PRESSURE: 44056500 -506.401 -127.643 148.976 -127.643 -239.597 216.353 148.976 216.353 -295.154 GPRESSURE: 44056500 -452.866 -41.1432 185.789 -93.3827 -123.366 257.995 397.371 157.958 -408.259 PRESSAVG: 44056500 26.8555 -19.8324 -16.8661 -19.8324 -25.7077 -15.4279 -16.8661 -15.4279 7.21373 GPRESSAVG: 44056500 26.0835 -18.8557 -17.1227 -20.3383 -25.4203 -15.0292 -16.6307 -16.3328 5.50867 TIMING: 44056500 CPU: 25936.6, 0.00897637/step Wall: 25936.6, 0.00897637/step, 14.8197 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44056500 1940.6257 10374.4419 6910.4169 81.9409 -68067.9518 -442.7500 0.0000 0.0000 22021.1134 -27182.1629 311.1915 -49203.2764 -27006.6962 310.9180 -347.0510 -328.1634 311031.6583 2.7872 2.0573 LDB: ============= START OF LOAD BALANCING ============== 25938.6 LDB: ============== END OF LOAD BALANCING =============== 25938.6 LDB: =============== DONE WITH MIGRATION ================ 25938.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25938.9 LDB: Largest compute 280 load 0.037820 is 12.6% of average load 0.300343 LDB: Average compute 0.011341 is 3.8% of average load 0.300343 LDB: TIME 25938.9 LOAD: AVG 0.300343 MAX 0.327163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25939 LOAD: AVG 0.300343 MAX 0.327163 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25939 LOAD: AVG 0.300343 MAX 0.31833 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25939 LDB: =============== DONE WITH MIGRATION ================ 25939 Info: useSync: 1 useProxySync: 0 PRESSURE: 44057000 -91.3035 13.026 -142.297 13.026 726.016 -168.315 -142.297 -168.315 754.423 GPRESSURE: 44057000 -15.4304 -68.3014 -206.024 -80.246 746.192 -110.903 -135.978 -236.393 670.376 PRESSAVG: 44057000 45.2621 10.1902 31.4723 10.1902 -53.7895 -31.4988 31.4723 -31.4988 12.9859 GPRESSAVG: 44057000 43.7086 10.2761 30.3284 9.14442 -52.301 -32.6479 31.2096 -30.6589 13.0138 TIMING: 44057000 CPU: 25941.1, 0.00900405/step Wall: 25941.1, 0.00900405/step, 14.8642 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44057000 1853.7808 10447.9382 6828.8927 86.7428 -68016.7493 -512.4258 0.0000 0.0000 21920.6237 -27391.1968 309.7714 -49311.8205 -27222.8007 310.4671 463.0452 467.0458 309374.8375 1.4862 1.4738 PRESSURE: 44057500 -530.58 -64.9177 371.783 -64.9177 -119.542 42.5975 371.783 42.5975 66.9646 GPRESSURE: 44057500 -414.366 94.4225 285.909 7.76835 -46.3634 -0.121924 115.632 -33.8354 38.7364 PRESSAVG: 44057500 -57.7549 -26.0065 28.9062 -26.0065 17.8316 -16.0798 28.9062 -16.0798 16.114 GPRESSAVG: 44057500 -56.8626 -24.4048 28.4115 -23.9786 18.511 -16.1142 28.6449 -18.7267 16.7077 TIMING: 44057500 CPU: 25945.7, 0.00903218/step Wall: 25945.7, 0.00903218/step, 14.9094 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44057500 1843.9825 10223.4263 6836.1192 90.9797 -67713.1612 -752.0772 0.0000 0.0000 21988.6399 -27482.0909 310.7326 -49470.7307 -27311.8214 309.2484 -194.3856 -140.6643 309471.9827 -7.9364 -7.2146 PRESSURE: 44058000 -76.7164 374.671 -82.5651 374.671 166.254 1.57735 -82.5651 1.57735 341.712 GPRESSURE: 44058000 4.33908 427.743 25.2368 161.593 37.6811 -32.4972 -89.8533 169.341 414.313 PRESSAVG: 44058000 33.05 -4.25041 50.2275 -4.25041 14.5557 25.013 50.2275 25.013 0.706749 GPRESSAVG: 44058000 33.4616 -2.54044 50.5614 -5.83641 13.9606 26.4905 51.5934 24.1754 1.19053 TIMING: 44058000 CPU: 25950.2, 0.00900696/step Wall: 25950.2, 0.00900696/step, 14.8665 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44058000 1873.7757 10228.4697 6901.5780 83.8307 -67904.8833 -487.7011 0.0000 0.0000 21769.9311 -27534.9991 307.6419 -49304.9302 -27359.2615 310.1666 143.7501 152.1112 309587.3941 16.1042 16.2043 LDB: ============= START OF LOAD BALANCING ============== 25953 LDB: ============== END OF LOAD BALANCING =============== 25953 LDB: =============== DONE WITH MIGRATION ================ 25953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25953.4 LDB: Largest compute 130 load 0.039191 is 13.0% of average load 0.301101 LDB: Average compute 0.011373 is 3.8% of average load 0.301101 LDB: TIME 25953.4 LOAD: AVG 0.301101 MAX 0.321163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25953.4 LOAD: AVG 0.301101 MAX 0.321163 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25953.4 LOAD: AVG 0.301101 MAX 0.31904 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25953.4 LDB: =============== DONE WITH MIGRATION ================ 25953.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44058500 -357.582 -95.7778 -39.4128 -95.7778 141.275 -88.431 -39.4128 -88.431 -487.393 GPRESSURE: 44058500 -165.567 91.773 75.1265 -211.828 106.685 -93.7041 -294.601 -90.0787 -640.901 PRESSAVG: 44058500 29.5828 -68.2406 -26.1291 -68.2406 -4.48798 0.831307 -26.1291 0.831307 21.2006 GPRESSAVG: 44058500 28.7508 -68.6399 -25.9028 -69.2147 -3.42618 1.1992 -26.5821 1.46181 20.8491 TIMING: 44058500 CPU: 25954.6, 0.00896526/step Wall: 25954.6, 0.00896526/step, 14.7964 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44058500 1881.9756 10269.3464 6873.7196 76.7124 -67729.2801 -608.5366 0.0000 0.0000 21826.8581 -27409.2045 308.4464 -49236.0626 -27231.1355 309.5775 -234.5667 -233.2609 311901.5462 15.4318 15.3913 PRESSURE: 44059000 -317.442 -27.4256 -258.808 -27.4256 189.954 84.117 -258.808 84.117 -162.648 GPRESSURE: 44059000 -232.155 -38.0884 -179.098 146.743 253.858 146.762 -221.556 140.648 -286.794 PRESSAVG: 44059000 -3.42687 -40.6173 -64.1979 -40.6173 17.9346 -23.3796 -64.1979 -23.3796 -16.3385 GPRESSAVG: 44059000 -7.02436 -41.018 -62.6653 -40.1984 16.3737 -21.8131 -63.5119 -24.7612 -16.8678 TIMING: 44059000 CPU: 25959.1, 0.0089294/step Wall: 25959.1, 0.0089294/step, 14.736 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44059000 1929.4644 10437.7550 6843.3696 80.4421 -67597.7172 -775.8141 0.0000 0.0000 21806.3448 -27276.1554 308.1565 -49082.5002 -27115.1274 310.2155 -96.7118 -88.3636 310710.5190 -0.6102 -2.5062 PRESSURE: 44059500 -288.931 -324.198 -412.32 -324.198 -248.684 95.9501 -412.32 95.9501 309.938 GPRESSURE: 44059500 -230.157 -371.26 -240.493 -244.88 -161.422 -75.4445 -464.308 153.623 182.986 PRESSAVG: 44059500 49.3408 1.18393 -38.7385 1.18393 -84.7552 -8.80496 -38.7385 -8.80496 -15.7174 GPRESSAVG: 44059500 48.6937 3.1277 -40.1081 0.666839 -85.0816 -10.2576 -37.6198 -6.61111 -12.6187 TIMING: 44059500 CPU: 25963.6, 0.00901253/step Wall: 25963.6, 0.00901253/step, 14.8719 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44059500 1905.2893 10442.8675 6850.1773 87.4752 -67955.6539 -644.4148 0.0000 0.0000 21900.0426 -27414.2168 309.4806 -49314.2593 -27243.7728 309.6042 -75.8922 -69.5309 310212.7559 -17.0439 -16.3355 LDB: ============= START OF LOAD BALANCING ============== 25967.4 LDB: ============== END OF LOAD BALANCING =============== 25967.4 LDB: =============== DONE WITH MIGRATION ================ 25967.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25967.7 LDB: Largest compute 116 load 0.036551 is 12.1% of average load 0.300992 LDB: Average compute 0.011381 is 3.8% of average load 0.300992 LDB: TIME 25967.7 LOAD: AVG 0.300992 MAX 0.323049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25967.7 LOAD: AVG 0.300992 MAX 0.323049 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25967.7 LOAD: AVG 0.300992 MAX 0.319047 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25967.7 LDB: =============== DONE WITH MIGRATION ================ 25967.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44060000 WRITING COORDINATES TO RESTART FILE AT STEP 44060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44060000 212.196 -53.4313 -748.795 -53.4313 168.847 -167.327 -748.795 -167.327 270.177 GPRESSURE: 44060000 286.208 -257.35 -515.284 22.4125 100.722 -68.2738 -753.362 -125.582 361.006 PRESSAVG: 44060000 19.9119 -64.1672 -8.40003 -64.1672 -28.4095 18.3945 -8.40003 18.3945 8.37601 GPRESSAVG: 44060000 21.1917 -65.2516 -7.94402 -63.1271 -27.2306 19.7963 -9.05142 17.0236 9.00487 TIMING: 44060000 CPU: 25968.1, 0.00902119/step Wall: 25968.1, 0.00902119/step, 14.885 hours remaining, 3732.339844 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: 44060000 1857.9030 10304.4134 6877.8834 78.3818 -67935.3208 -517.7950 0.0000 0.0000 21915.3962 -27419.1380 309.6975 -49334.5341 -27249.6956 309.3683 217.0732 249.3122 311397.3329 -0.0405 0.9886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44060000 PRESSURE: 44060500 -284.087 -496.286 -244.71 -496.286 553.433 -324.418 -244.71 -324.418 -0.362446 GPRESSURE: 44060500 -342.488 -499.094 -428.328 -317.421 621.366 -309.657 -155.87 -237.279 22.8085 PRESSAVG: 44060500 -14.7922 -106.696 -16.2146 -106.696 44.6457 67.057 -16.2146 67.057 -25.4725 GPRESSAVG: 44060500 -13.404 -104.388 -16.9377 -104.54 45.5238 66.1267 -14.5505 70.0664 -26.2146 TIMING: 44060500 CPU: 25972.6, 0.00891767/step Wall: 25972.6, 0.00891767/step, 14.7129 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44060500 1886.6654 10330.3973 6909.7449 85.9230 -67705.5764 -706.0063 0.0000 0.0000 21915.9610 -27282.8910 309.7055 -49198.8520 -27116.9140 309.8812 89.6611 100.5621 310305.9782 1.4603 1.9684 PRESSURE: 44061000 415.396 -33.705 173.365 -33.705 -237.176 12.2414 173.365 12.2414 -321.583 GPRESSURE: 44061000 315.762 -138.232 196.54 11.821 -124.221 223.549 130.074 5.12052 -291.592 PRESSAVG: 44061000 55.3139 -71.6032 13.0831 -71.6032 -34.6499 -47.7038 13.0831 -47.7038 11.2008 GPRESSAVG: 44061000 54.4252 -72.51 13.3262 -72.3828 -35.3746 -44.3358 13.3606 -48.3224 11.7788 TIMING: 44061000 CPU: 25977.1, 0.00894819/step Wall: 25977.1, 0.00894819/step, 14.762 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44061000 1901.7765 10383.2438 6828.0965 78.1072 -68082.3019 -421.6364 0.0000 0.0000 22007.8527 -27304.8616 311.0041 -49312.7142 -27130.4678 309.3444 -47.7874 -33.3503 311119.7966 10.6216 10.2765 LDB: ============= START OF LOAD BALANCING ============== 25981.7 LDB: ============== END OF LOAD BALANCING =============== 25981.7 LDB: =============== DONE WITH MIGRATION ================ 25981.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25982 LDB: Largest compute 2520 load 0.041002 is 13.6% of average load 0.301388 LDB: Average compute 0.011373 is 3.8% of average load 0.301388 LDB: TIME 25982 LOAD: AVG 0.301388 MAX 0.32199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25982 LOAD: AVG 0.301388 MAX 0.32199 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25982 LOAD: AVG 0.301388 MAX 0.319387 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25982 LDB: =============== DONE WITH MIGRATION ================ 25982 Info: useSync: 1 useProxySync: 0 PRESSURE: 44061500 153.574 -93.5183 108.766 -93.5183 189.643 231.6 108.766 231.6 684.06 GPRESSURE: 44061500 111.231 -140.71 158.602 -85.7551 299.981 39.8868 16.7478 110.247 705.042 PRESSAVG: 44061500 -33.3742 -76.3391 5.75588 -76.3391 -30.9374 28.4281 5.75588 28.4281 -10.0625 GPRESSAVG: 44061500 -30.842 -76.8272 7.27764 -75.9368 -29.1975 27.3422 5.81571 30.7768 -10.2859 TIMING: 44061500 CPU: 25981.5, 0.00891284/step Wall: 25981.5, 0.00891284/step, 14.7025 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44061500 1873.1580 10319.9198 6879.1066 79.4710 -67716.7916 -631.0238 0.0000 0.0000 21892.5721 -27303.5879 309.3750 -49196.1601 -27125.9355 310.1849 342.4260 372.0845 310423.9640 -24.7914 -23.4418 PRESSURE: 44062000 125.585 -40.6762 209.808 -40.6762 68.5191 111.663 209.808 111.663 -185.268 GPRESSURE: 44062000 -11.8475 -267.713 292.158 127.796 192.018 265.346 192.597 101.947 -124.463 PRESSAVG: 44062000 24.3529 -50.4992 77.0371 -50.4992 -7.36361 -60.9309 77.0371 -60.9309 17.285 GPRESSAVG: 44062000 22.9049 -49.5239 77.84 -51.341 -7.2718 -60.9155 75.6408 -60.7946 17.933 TIMING: 44062000 CPU: 25986, 0.00902154/step Wall: 25986, 0.00902154/step, 14.8805 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44062000 1866.8783 10458.2034 6911.3124 78.6442 -67752.2033 -629.8614 0.0000 0.0000 21842.1089 -27224.9174 308.6619 -49067.0263 -27062.4451 310.0333 2.9453 18.5690 310826.5755 11.4248 11.1887 PRESSURE: 44062500 338.283 -155.55 -125.964 -155.55 -125.717 -75.7515 -125.964 -75.7515 -492.016 GPRESSURE: 44062500 275.818 93.7048 -64.6134 -158.183 -223.334 -117.352 156.859 121.153 -262.142 PRESSAVG: 44062500 59.2477 -53.1606 7.19142 -53.1606 -59.1945 -19.3525 7.19142 -19.3525 -2.23953 GPRESSAVG: 44062500 57.5773 -55.2611 7.31761 -53.3007 -59.327 -17.5826 7.15616 -18.8467 -1.42258 TIMING: 44062500 CPU: 25990.5, 0.00892705/step Wall: 25990.5, 0.00892705/step, 14.7234 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44062500 1852.3319 10285.1492 6850.5447 84.6221 -67705.0120 -641.3677 0.0000 0.0000 21786.7104 -27487.0214 307.8790 -49273.7317 -27323.3373 308.1250 -93.1499 -69.8859 311249.1068 -0.7287 -1.0574 LDB: ============= START OF LOAD BALANCING ============== 25996 LDB: ============== END OF LOAD BALANCING =============== 25996 LDB: =============== DONE WITH MIGRATION ================ 25996 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 25996.4 LDB: Largest compute 2492 load 0.037707 is 12.5% of average load 0.301822 LDB: Average compute 0.011423 is 3.8% of average load 0.301822 LDB: TIME 25996.4 LOAD: AVG 0.301822 MAX 0.326023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 25996.4 LOAD: AVG 0.301822 MAX 0.326023 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 25996.4 LOAD: AVG 0.301822 MAX 0.319895 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 25996.4 LDB: =============== DONE WITH MIGRATION ================ 25996.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44063000 323.92 89.3141 156.929 89.3141 18.9507 -14.5499 156.929 -14.5499 35.6137 GPRESSURE: 44063000 388.746 -101.6 191.538 99.7527 -87.441 -47.2545 86.2467 37.2633 67.3219 PRESSAVG: 44063000 5.66195 -19.1533 80.3595 -19.1533 7.79781 11.5015 80.3595 11.5015 6.62169 GPRESSAVG: 44063000 6.07395 -18.1863 81.7916 -18.7953 6.54063 12.8587 80.6667 10.4413 6.11447 TIMING: 44063000 CPU: 25995, 0.00901177/step Wall: 25995, 0.00901177/step, 14.8619 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44063000 1917.8472 10372.8342 6840.4950 84.2605 -67927.7329 -622.1495 0.0000 0.0000 21901.1852 -27433.2602 309.4967 -49334.4455 -27261.9802 309.6117 126.1615 122.8755 310268.2783 6.6938 6.2430 PRESSURE: 44063500 -130.556 -286.134 38.2467 -286.134 130.697 67.3507 38.2467 67.3507 48.4241 GPRESSURE: 44063500 -109.647 -372.611 24.8269 -120.531 190.837 77.3726 -247.405 151.478 20.4343 PRESSAVG: 44063500 11.0523 -32.9284 10.1794 -32.9284 7.34306 -28.5995 10.1794 -28.5995 23.7029 GPRESSAVG: 44063500 11.5547 -33.4939 9.48884 -32.3614 6.01489 -28.5214 8.54652 -26.1333 26.4275 TIMING: 44063500 CPU: 25999.5, 0.00895738/step Wall: 25999.5, 0.00895738/step, 14.771 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44063500 1893.4299 10310.2206 6878.6169 89.4662 -67882.9722 -636.8504 0.0000 0.0000 21983.8871 -27364.2018 310.6654 -49348.0889 -27188.5365 310.4663 16.1885 33.8748 310588.9301 14.0328 14.6657 PRESSURE: 44064000 761.475 -81.3001 78.4656 -81.3001 670.585 -57.3136 78.4656 -57.3136 1034.49 GPRESSURE: 44064000 542.193 -2.75532 7.43447 94.4958 791.328 -11.7928 -33.4203 -4.49421 1220.26 PRESSAVG: 44064000 -0.954568 19.6677 -8.37727 19.6677 15.8572 1.59251 -8.37727 1.59251 -0.756501 GPRESSAVG: 44064000 -1.65845 19.8355 -6.09832 20.5647 16.7147 1.82792 -8.01674 0.745091 0.63451 TIMING: 44064000 CPU: 26004, 0.00896755/step Wall: 26004, 0.00896755/step, 14.7865 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44064000 1827.1330 10268.2082 6913.4244 91.5462 -68030.8521 -471.2627 0.0000 0.0000 21981.6184 -27420.1846 310.6333 -49401.8029 -27241.0883 309.9772 822.1832 851.2592 309130.0826 4.7154 5.2303 PRESSURE: 44064500 -102.584 -78.2558 -155.833 -78.2558 -697.097 33.6949 -155.833 33.6949 -439.154 GPRESSURE: 44064500 -167.84 -166.524 -164.46 -67.0835 -700.088 -36.3634 -191.596 104.062 -381.717 PRESSAVG: 44064500 67.0597 26.1085 -5.09741 26.1085 -60.9644 57.9068 -5.09741 57.9068 43.0977 GPRESSAVG: 44064500 67.5962 27.9527 -5.09993 25.9037 -60.3892 57.0548 -3.62547 56.4407 40.9992 TIMING: 44064500 CPU: 26008.5, 0.00898081/step Wall: 26008.5, 0.00898081/step, 14.8071 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44064500 1888.9869 10347.5516 6835.6300 78.1077 -67798.7500 -712.5550 0.0000 0.0000 22142.4336 -27218.5952 312.9059 -49361.0288 -27036.4755 309.1340 -412.9448 -416.5483 311457.5337 16.3977 16.0687 LDB: ============= START OF LOAD BALANCING ============== 26010.4 LDB: ============== END OF LOAD BALANCING =============== 26010.4 LDB: =============== DONE WITH MIGRATION ================ 26010.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26010.8 LDB: Largest compute 280 load 0.041773 is 13.9% of average load 0.301321 LDB: Average compute 0.011364 is 3.8% of average load 0.301321 LDB: TIME 26010.8 LOAD: AVG 0.301321 MAX 0.336981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26010.8 LOAD: AVG 0.301321 MAX 0.336981 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26010.8 LOAD: AVG 0.301321 MAX 0.319031 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26010.8 LDB: =============== DONE WITH MIGRATION ================ 26010.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44065000 WRITING COORDINATES TO RESTART FILE AT STEP 44065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44065000 -729.271 -30.2809 361.144 -30.2809 -516.444 -144.187 361.144 -144.187 -192.799 GPRESSURE: 44065000 -757.701 -57.3399 435.594 -131.266 -374.262 -197.865 552.762 -303.459 -261.622 PRESSAVG: 44065000 -16.5792 16.5814 -33.6675 16.5814 -20.531 -25.4779 -33.6675 -25.4779 -5.45433 GPRESSAVG: 44065000 -15.2531 15.7159 -34.5503 16.6131 -21.9473 -26.1688 -32.702 -26.606 -5.72494 TIMING: 44065000 CPU: 26012.9, 0.00898671/step Wall: 26012.9, 0.00898671/step, 14.8156 hours remaining, 3732.339844 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: 44065000 1867.6285 10313.9529 6878.2896 83.2743 -67610.4675 -806.7587 0.0000 0.0000 21942.8870 -27331.1938 310.0860 -49274.0808 -27165.1848 310.0917 -479.5047 -464.5281 311520.1906 -14.1882 -14.3084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44065000 PRESSURE: 44065500 -121.502 -124.062 -307.456 -124.062 -573.493 -87.6418 -307.456 -87.6418 342.874 GPRESSURE: 44065500 -176.959 -102.871 -273.811 -284.358 -471.133 -107.365 -377.072 -77.7528 341.994 PRESSAVG: 44065500 -13.3108 -62.7238 -34.6885 -62.7238 8.63987 -95.8596 -34.6885 -95.8596 -7.44742 GPRESSAVG: 44065500 -12.7319 -62.5257 -32.8248 -63.5383 7.54436 -97.5 -34.2504 -95.6706 -7.7061 TIMING: 44065500 CPU: 26017.4, 0.00898843/step Wall: 26017.4, 0.00898843/step, 14.8172 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44065500 1880.6702 10222.2536 6850.1603 76.5848 -67804.4501 -721.9392 0.0000 0.0000 21771.0087 -27725.7117 307.6571 -49496.7203 -27552.2022 309.0424 -117.3740 -102.0330 312042.2086 -4.0394 -4.2979 PRESSURE: 44066000 322.511 177.519 -99.9388 177.519 102.731 376.368 -99.9388 376.368 381.565 GPRESSURE: 44066000 381.742 256.23 -35.3584 172.667 155.106 418.077 49.7187 329.379 371.399 PRESSAVG: 44066000 -26.6355 6.81026 -11.1056 6.81026 22.774 32.8863 -11.1056 32.8863 -3.8205 GPRESSAVG: 44066000 -27.4061 6.95039 -10.9387 8.07852 22.7208 33.6477 -9.90823 31.418 -3.33145 TIMING: 44066000 CPU: 26021.9, 0.00897694/step Wall: 26021.9, 0.00897694/step, 14.797 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44066000 1868.7933 10225.5897 6921.0440 87.3211 -67913.3222 -496.6720 0.0000 0.0000 22190.7940 -27116.4521 313.5893 -49307.2461 -26943.4281 309.3418 268.9358 302.7490 310410.4846 -2.5607 -2.6723 LDB: ============= START OF LOAD BALANCING ============== 26024.8 LDB: ============== END OF LOAD BALANCING =============== 26024.8 LDB: =============== DONE WITH MIGRATION ================ 26024.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26025.1 LDB: Largest compute 100 load 0.037365 is 12.4% of average load 0.300283 LDB: Average compute 0.011338 is 3.8% of average load 0.300283 LDB: TIME 26025.1 LOAD: AVG 0.300283 MAX 0.327449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26025.1 LOAD: AVG 0.300283 MAX 0.327449 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26025.1 LOAD: AVG 0.300283 MAX 0.318218 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26025.1 LDB: =============== DONE WITH MIGRATION ================ 26025.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44066500 316.25 -409.715 -269.861 -409.715 -259.255 84.4774 -269.861 84.4774 134.043 GPRESSURE: 44066500 291.407 -222.538 -217.661 -362.065 -113.958 172.212 -18.5614 -203.57 88.5258 PRESSAVG: 44066500 71.6761 43.2319 -11.7698 43.2319 -22.5834 -14.7831 -11.7698 -14.7831 -0.336914 GPRESSAVG: 44066500 73.6183 46.1012 -11.9569 41.6324 -22.141 -12.3086 -11.4039 -15.7592 0.642756 TIMING: 44066500 CPU: 26026.4, 0.00898678/step Wall: 26026.4, 0.00898678/step, 14.812 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44066500 1811.5582 10326.7747 6926.9314 83.3306 -67796.6550 -642.5112 0.0000 0.0000 21928.9344 -27361.6370 309.8888 -49290.5714 -27180.7338 310.1904 63.6791 88.6583 310069.3981 16.2519 17.3734 PRESSURE: 44067000 396.493 -315.263 -165.918 -315.263 517.342 14.151 -165.918 14.151 -105.962 GPRESSURE: 44067000 504.85 -365.586 -36.4007 -107.427 456.288 -175.064 -10.3375 145.054 -42.307 PRESSAVG: 44067000 9.93761 -1.13863 46.0238 -1.13863 36.3434 1.47264 46.0238 1.47264 -14.875 GPRESSAVG: 44067000 10.0239 -2.9348 45.3764 2.27025 36.3557 -0.359332 46.9863 1.28162 -16.2513 TIMING: 44067000 CPU: 26030.9, 0.00896264/step Wall: 26030.9, 0.00896264/step, 14.7709 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44067000 1803.8592 10381.2866 6883.5333 87.9268 -67736.4364 -685.4985 0.0000 0.0000 21992.4473 -27272.8816 310.7864 -49265.3289 -27091.1242 309.7841 269.2907 306.2770 312406.6907 10.4687 10.0428 PRESSURE: 44067500 -90.4361 -144.581 7.29554 -144.581 -131.308 -281.485 7.29554 -281.485 -193.46 GPRESSURE: 44067500 6.68002 -87.2232 45.5293 -2.63911 -12.889 -503.51 210.916 -124.908 -378.524 PRESSAVG: 44067500 -16.4594 47.0537 12.9702 47.0537 -21.6278 -82.7584 12.9702 -82.7584 16.0874 GPRESSAVG: 44067500 -15.5352 46.9046 12.3265 46.3603 -22.2904 -85.6463 12.8107 -81.3856 13.6144 TIMING: 44067500 CPU: 26035.4, 0.00897551/step Wall: 26035.4, 0.00897551/step, 14.7909 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44067500 1848.5009 10464.5991 6862.2404 90.1195 -67810.5660 -480.2937 0.0000 0.0000 21926.1460 -27099.2538 309.8494 -49025.3998 -26921.3413 310.5645 -138.4015 -128.2444 311149.4608 -7.3332 -8.0704 LDB: ============= START OF LOAD BALANCING ============== 26039.1 LDB: ============== END OF LOAD BALANCING =============== 26039.1 LDB: =============== DONE WITH MIGRATION ================ 26039.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26039.5 LDB: Largest compute 2492 load 0.039340 is 13.1% of average load 0.301079 LDB: Average compute 0.011343 is 3.8% of average load 0.301079 LDB: TIME 26039.5 LOAD: AVG 0.301079 MAX 0.325132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26039.5 LOAD: AVG 0.301079 MAX 0.325132 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26039.5 LOAD: AVG 0.301079 MAX 0.319028 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26039.5 LDB: =============== DONE WITH MIGRATION ================ 26039.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44068000 -446.167 29.4845 17.1872 29.4845 13.4605 -55.1573 17.1872 -55.1573 -901.652 GPRESSURE: 44068000 -447.671 -75.9019 -4.17545 2.23707 -28.9631 -157.548 -175.713 87.8589 -874.78 PRESSAVG: 44068000 -96.4167 40.3764 -2.9459 40.3764 61.8514 -32.157 -2.9459 -32.157 14.2429 GPRESSAVG: 44068000 -95.1584 41.7934 -1.83378 43.7076 62.294 -29.6695 -3.92742 -33.5215 12.7583 TIMING: 44068000 CPU: 26039.9, 0.00900031/step Wall: 26039.9, 0.00900031/step, 14.8305 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44068000 1883.6490 10540.6007 6819.0835 74.1379 -67564.0339 -755.5238 0.0000 0.0000 22030.3746 -26971.7121 311.3223 -49002.0867 -26798.1527 311.1387 -444.7861 -450.4712 311890.2550 -6.7741 -6.7020 PRESSURE: 44068500 5.56246 -11.3056 -150.148 -11.3056 -175.004 4.67828 -150.148 4.67828 -430.543 GPRESSURE: 44068500 41.675 71.5891 -30.5025 -17.0554 -310.143 -101.855 108.27 -8.21791 -319.005 PRESSAVG: 44068500 -63.3957 14.6549 22.2174 14.6549 34.1497 -27.3145 22.2174 -27.3145 -7.88246 GPRESSAVG: 44068500 -64.5442 13.9339 22.0827 14.5534 33.9197 -27.0921 22.9619 -27.1349 -5.61815 TIMING: 44068500 CPU: 26044.4, 0.00895065/step Wall: 26044.4, 0.00895065/step, 14.7474 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44068500 1857.8430 10445.8776 6840.2973 77.4408 -67562.5583 -781.7382 0.0000 0.0000 21999.9235 -27122.9143 310.8920 -49122.8378 -26942.2650 311.3628 -199.9948 -195.8242 311598.0116 -12.3762 -12.0809 PRESSURE: 44069000 173.953 215.635 -9.07567 215.635 -371.327 23.7517 -9.07567 23.7517 -175.977 GPRESSURE: 44069000 295.791 269.1 -41.5533 267.321 -469.604 -61.9456 -119.305 185.426 -115.19 PRESSAVG: 44069000 -12.843 63.8282 20.031 63.8282 55.2522 -51.3218 20.031 -51.3218 -2.08779 GPRESSAVG: 44069000 -11.3433 66.1184 21.4407 64.003 53.6825 -54.1037 20.692 -51.2503 -2.49924 TIMING: 44069000 CPU: 26048.9, 0.00898691/step Wall: 26048.9, 0.00898691/step, 14.8059 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44069000 1851.7864 10348.4302 6883.8213 66.0025 -67846.5008 -691.7752 0.0000 0.0000 21745.8251 -27642.4104 307.3012 -49388.2355 -27476.0514 310.1704 -124.4503 -96.3342 311852.0584 13.4405 13.2800 LDB: ============= START OF LOAD BALANCING ============== 26053.5 LDB: ============== END OF LOAD BALANCING =============== 26053.5 LDB: =============== DONE WITH MIGRATION ================ 26053.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26053.9 LDB: Largest compute 280 load 0.040865 is 13.6% of average load 0.301375 LDB: Average compute 0.011361 is 3.8% of average load 0.301375 LDB: TIME 26053.9 LOAD: AVG 0.301375 MAX 0.324486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26053.9 LOAD: AVG 0.301375 MAX 0.324486 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26053.9 LOAD: AVG 0.301375 MAX 0.318037 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26053.9 LDB: =============== DONE WITH MIGRATION ================ 26053.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44069500 624.756 133.973 -66.4948 133.973 -61.6322 333.547 -66.4948 333.547 181.552 GPRESSURE: 44069500 661.996 172.122 -45.4811 71.1122 -6.86961 282.383 11.1499 147.174 159.674 PRESSAVG: 44069500 -57.9066 11.1287 13.35 11.1287 18.2129 6.62206 13.35 6.62206 -33.74 GPRESSAVG: 44069500 -59.9201 10.9652 13.3873 9.56624 17.6274 11.3206 12.5152 8.05899 -34.0272 TIMING: 44069500 CPU: 26053.4, 0.00899293/step Wall: 26053.4, 0.00899293/step, 14.8146 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44069500 1784.9419 10082.7514 6877.1876 84.2166 -68189.4553 -374.0425 0.0000 0.0000 21898.5845 -27835.8158 309.4600 -49734.4002 -27657.6774 308.0483 248.2253 271.6000 309281.6884 -24.4779 -25.4400 WRITING COORDINATES TO DCD FILE AT STEP 44070000 WRITING COORDINATES TO RESTART FILE AT STEP 44070000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44070000 -308.102 45.7083 -57.9909 45.7083 -137.267 96.4922 -57.9909 96.4922 20.7547 GPRESSURE: 44070000 -221.714 -21.3721 -228.265 -20.4719 -325.859 -9.68736 38.1667 362.39 165.043 PRESSAVG: 44070000 -23.1187 40.8282 -44.5356 40.8282 27.4119 49.7156 -44.5356 49.7156 11.2934 GPRESSAVG: 44070000 -24.4979 40.9217 -46.2174 42.3448 28.0215 48.2563 -44.4948 47.6184 11.7611 TIMING: 44070000 CPU: 26057.8, 0.00894996/step Wall: 26057.8, 0.00894996/step, 14.7426 hours remaining, 3732.339844 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: 44070000 1859.3110 10289.4184 6937.8199 103.3703 -67826.4305 -686.5939 0.0000 0.0000 21787.1814 -27535.9233 307.8857 -49323.1048 -27364.0202 308.8128 -141.5380 -127.5102 310730.3943 5.1955 5.0949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44070000 WRITING VELOCITIES TO RESTART FILE AT STEP 44070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44070500 -133.185 -115.484 -184.801 -115.484 509.724 -225.775 -184.801 -225.775 -163.367 GPRESSURE: 44070500 -42.1819 -171.322 -52.9718 35.897 446.896 -327.941 -222.504 -188.205 -135.85 PRESSAVG: 44070500 56.8493 65.3804 -41.6025 65.3804 -11.4357 -53.5835 -41.6025 -53.5835 -22.4871 GPRESSAVG: 44070500 57.8515 66.0381 -39.4115 67.1672 -12.3894 -51.9524 -41.7419 -54.1028 -24.1495 TIMING: 44070500 CPU: 26062.3, 0.00894933/step Wall: 26062.3, 0.00894933/step, 14.7403 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44070500 1905.8009 10353.8499 6858.7557 81.0769 -67817.1375 -563.8394 0.0000 0.0000 21862.1334 -27319.3601 308.9448 -49181.4935 -27148.1608 309.9161 71.0572 89.6213 309986.5688 7.6422 7.1042 LDB: ============= START OF LOAD BALANCING ============== 26067.8 LDB: ============== END OF LOAD BALANCING =============== 26067.8 LDB: =============== DONE WITH MIGRATION ================ 26067.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26068.2 LDB: Largest compute 101 load 0.039001 is 13.0% of average load 0.300241 LDB: Average compute 0.011357 is 3.8% of average load 0.300241 LDB: TIME 26068.2 LOAD: AVG 0.300241 MAX 0.322461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26068.2 LOAD: AVG 0.300241 MAX 0.322461 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26068.2 LOAD: AVG 0.300241 MAX 0.318005 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26068.2 LDB: =============== DONE WITH MIGRATION ================ 26068.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44071000 -392.103 -345.22 -24.3083 -345.22 133.488 200.747 -24.3083 200.747 37.2788 GPRESSURE: 44071000 -320.948 -178.4 31.1267 -272.202 185.358 212.402 -164.172 -56.4869 27.486 PRESSAVG: 44071000 34.6226 -3.24435 -12.8124 -3.24435 22.0691 -6.39348 -12.8124 -6.39348 -9.09574 GPRESSAVG: 44071000 33.5999 -3.41007 -13.8666 -2.0658 20.9265 -7.55294 -13.7936 -7.31665 -8.46212 TIMING: 44071000 CPU: 26066.8, 0.00897718/step Wall: 26066.8, 0.00897718/step, 14.7849 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44071000 1849.7489 10334.7939 6866.4628 79.6569 -67933.8469 -503.7016 0.0000 0.0000 22055.3200 -27251.5660 311.6749 -49306.8860 -27078.7552 309.1412 -73.7786 -36.0345 311415.3572 15.8653 15.3548 PRESSURE: 44071500 -239.881 24.4073 253.219 24.4073 -258.004 392.879 253.219 392.879 -28.9248 GPRESSURE: 44071500 -238.289 -97.3468 267.846 80.634 -114.348 305.436 75.9175 255.961 -116.312 PRESSAVG: 44071500 51.9907 -3.21939 -55.8277 -3.21939 -11.8022 56.7954 -55.8277 56.7954 -20.8181 GPRESSAVG: 44071500 49.246 -5.77329 -56.0808 -2.3357 -8.59724 57.9773 -56.0406 56.7082 -21.3078 TIMING: 44071500 CPU: 26071.3, 0.0090256/step Wall: 26071.3, 0.0090256/step, 14.8634 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44071500 1880.9323 10352.6627 6845.5506 82.9531 -67809.6452 -579.0080 0.0000 0.0000 21771.0438 -27455.5107 307.6576 -49226.5545 -27295.0360 309.8910 -175.6030 -156.3164 310612.2545 6.4568 6.4470 PRESSURE: 44072000 26.2569 -381.381 137.337 -381.381 98.6846 -295.725 137.337 -295.725 -520.326 GPRESSURE: 44072000 45.2112 -384.201 42.9864 -294.663 54.1494 -371.368 121.605 -213.36 -456.627 PRESSAVG: 44072000 0.823892 -0.310717 29.618 -0.310717 -9.75398 53.9675 29.618 53.9675 -15.7757 GPRESSAVG: 44072000 0.0319462 2.36186 25.9638 1.59742 -12.4526 52.6004 32.2255 54.4052 -14.7297 TIMING: 44072000 CPU: 26075.8, 0.00896197/step Wall: 26075.8, 0.00896197/step, 14.7574 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44072000 1890.4811 10411.7139 6859.5979 92.0624 -67560.2000 -622.1250 0.0000 0.0000 21953.7081 -26974.7614 310.2389 -48928.4695 -26805.8323 309.7991 -131.7947 -119.0888 312416.9032 -8.2353 -9.0501 PRESSURE: 44072500 565.591 -461.302 53.7577 -461.302 372.823 662.275 53.7577 662.275 -31.0999 GPRESSURE: 44072500 605.343 -540.891 2.47994 -385.932 474.975 471.319 69.4464 612.191 -109.108 PRESSAVG: 44072500 -42.7411 3.88191 28.2082 3.88191 16.6973 32.0359 28.2082 32.0359 -13.3319 GPRESSAVG: 44072500 -42.4363 2.99517 28.29 2.70905 15.8987 33.2103 24.4478 33.546 -12.2123 TIMING: 44072500 CPU: 26080.3, 0.00902949/step Wall: 26080.3, 0.00902949/step, 14.8673 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44072500 1861.7377 10440.7086 6860.4108 71.0495 -67641.7719 -570.0497 0.0000 0.0000 21843.6825 -27134.2325 308.6841 -48977.9150 -26960.1694 310.4810 302.4379 323.7363 311170.7297 -13.1252 -12.9166 LDB: ============= START OF LOAD BALANCING ============== 26082.2 LDB: ============== END OF LOAD BALANCING =============== 26082.2 LDB: =============== DONE WITH MIGRATION ================ 26082.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26082.6 LDB: Largest compute 280 load 0.036127 is 12.0% of average load 0.301010 LDB: Average compute 0.011339 is 3.8% of average load 0.301010 LDB: TIME 26082.6 LOAD: AVG 0.30101 MAX 0.331804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26082.6 LOAD: AVG 0.30101 MAX 0.331804 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26082.6 LOAD: AVG 0.30101 MAX 0.318682 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26082.6 LDB: =============== DONE WITH MIGRATION ================ 26082.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44073000 394.263 45.3201 70.8818 45.3201 -18.3061 77.2616 70.8818 77.2616 -216.407 GPRESSURE: 44073000 360.801 90.9533 265.551 18.9296 39.0613 213.745 248.428 17.6377 -197.487 PRESSAVG: 44073000 22.6047 -62.9953 -5.85576 -62.9953 -32.7159 -1.21465 -5.85576 -1.21465 2.4706 GPRESSAVG: 44073000 22.6222 -60.1623 -3.69197 -60.3257 -30.9958 -1.30859 -4.38104 -1.92781 1.76965 TIMING: 44073000 CPU: 26084.8, 0.00892907/step Wall: 26084.8, 0.00892907/step, 14.7007 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44073000 1815.0871 10257.8738 6899.7835 102.1554 -67614.9546 -594.7293 0.0000 0.0000 22168.7379 -26966.0462 313.2776 -49134.7841 -26789.8296 310.3633 53.1835 67.4583 311805.3390 -2.5468 -2.2013 PRESSURE: 44073500 -260.391 -118.164 -0.726652 -118.164 -573.567 411.415 -0.726652 411.415 564.795 GPRESSURE: 44073500 -37.4293 -158.703 -143.96 -41.6635 -629.959 424.826 -29.943 433.283 400.011 PRESSAVG: 44073500 39.6962 -28.9899 11.8065 -28.9899 -30.635 -5.3681 11.8065 -5.3681 -3.53654 GPRESSAVG: 44073500 40.5302 -29.4005 12.5949 -30.4892 -30.1955 -6.12134 10.8584 -4.63292 -3.78576 TIMING: 44073500 CPU: 26089.2, 0.00894367/step Wall: 26089.2, 0.00894367/step, 14.7235 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44073500 1837.8498 10443.5762 6950.5278 83.6882 -67557.9599 -717.6998 0.0000 0.0000 22164.5290 -26795.4887 313.2182 -48960.0177 -26627.9755 310.8297 -89.7210 -89.1257 312015.0107 1.8416 2.1830 PRESSURE: 44074000 749.151 384.328 261.118 384.328 442.451 -234.164 261.118 -234.164 351.5 GPRESSURE: 44074000 714.89 300.428 311.144 345.379 547.354 -254.929 277.845 -310.042 377.298 PRESSAVG: 44074000 -45.3558 -19.9685 28.9626 -19.9685 15.8633 22.5371 28.9626 22.5371 24.761 GPRESSAVG: 44074000 -45.9047 -19.4417 28.447 -17.432 15.9025 22.7912 30.414 22.8488 25.8325 TIMING: 44074000 CPU: 26093.7, 0.00896326/step Wall: 26093.7, 0.00896326/step, 14.7545 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44074000 1853.4904 10402.3556 6867.8275 76.2266 -67542.8896 -464.0244 0.0000 0.0000 21995.5079 -26811.5061 310.8296 -48807.0139 -26633.7665 312.4784 514.3674 546.5141 311345.7851 -1.5772 -1.3899 LDB: ============= START OF LOAD BALANCING ============== 26096.6 LDB: ============== END OF LOAD BALANCING =============== 26096.6 LDB: =============== DONE WITH MIGRATION ================ 26096.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26096.9 LDB: Largest compute 280 load 0.038771 is 12.9% of average load 0.300857 LDB: Average compute 0.011346 is 3.8% of average load 0.300857 LDB: TIME 26096.9 LOAD: AVG 0.300857 MAX 0.329178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26096.9 LOAD: AVG 0.300857 MAX 0.329178 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26096.9 LOAD: AVG 0.300857 MAX 0.318848 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26096.9 LDB: =============== DONE WITH MIGRATION ================ 26096.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44074500 -60.7265 140.24 373.879 140.24 -102.941 -373.371 373.879 -373.371 199.564 GPRESSURE: 44074500 -166.228 170.916 356.184 -95.268 73.4587 -151.315 159.138 -319.201 155.128 PRESSAVG: 44074500 -45.5717 38.4395 27.7496 38.4395 -0.942812 1.11603 27.7496 1.11603 28.1145 GPRESSAVG: 44074500 -46.8547 37.8421 27.1785 37.0171 -0.463379 -0.378992 28.0175 0.676096 28.5021 TIMING: 44074500 CPU: 26098.2, 0.00903795/step Wall: 26098.2, 0.00903795/step, 14.8762 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44074500 1873.6460 10355.6949 6886.3177 80.0738 -67455.3396 -726.8694 0.0000 0.0000 22115.3572 -26871.1194 312.5233 -48986.4766 -26698.1377 312.4709 11.9655 20.7862 311709.0493 -6.1334 -6.2720 WRITING COORDINATES TO DCD FILE AT STEP 44075000 WRITING COORDINATES TO RESTART FILE AT STEP 44075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44075000 630.761 -57.2067 177.98 -57.2067 -181.27 -22.9826 177.98 -22.9826 580.396 GPRESSURE: 44075000 454.301 -10.2124 28.1645 -140.855 -62.2641 -100.408 168.562 -166.222 617.135 PRESSAVG: 44075000 -14.1301 53.9806 41.4646 53.9806 -5.86227 -44.0907 41.4646 -44.0907 -4.18917 GPRESSAVG: 44075000 -15.8868 50.7958 41.2758 54.8536 -3.19792 -44.3733 42.3678 -45.1919 -4.13756 TIMING: 44075000 CPU: 26102.7, 0.00897916/step Wall: 26102.7, 0.00897916/step, 14.7782 hours remaining, 3732.339844 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: 44075000 1878.8546 10282.8931 6916.2012 78.5721 -67834.9719 -588.5590 0.0000 0.0000 21997.0974 -27269.9125 310.8521 -49267.0099 -27102.8595 311.4480 343.2957 336.3907 312026.0337 -8.0605 -7.7408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44075000 PRESSURE: 44075500 63.7811 -63.5621 262.504 -63.5621 221.432 234.859 262.504 234.859 -264.222 GPRESSURE: 44075500 140.679 -224.949 14.0995 -120.687 240.013 200.45 396.803 217.804 -354.314 PRESSAVG: 44075500 -6.29805 47.1684 -57.9501 47.1684 49.0695 -23.1991 -57.9501 -23.1991 0.69286 GPRESSAVG: 44075500 -4.68204 46.6739 -60.241 47.1524 46.2675 -22.2975 -56.2182 -19.973 0.467182 TIMING: 44075500 CPU: 26107.2, 0.009022/step Wall: 26107.2, 0.009022/step, 14.8475 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44075500 1810.1525 10405.9387 6909.0852 81.7358 -68056.5098 -537.0863 0.0000 0.0000 22112.7080 -27273.9759 312.4858 -49386.6839 -27103.2919 310.1249 6.9971 8.7928 310522.0219 14.4881 14.0175 LDB: ============= START OF LOAD BALANCING ============== 26111 LDB: ============== END OF LOAD BALANCING =============== 26111 LDB: =============== DONE WITH MIGRATION ================ 26111 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26111.4 LDB: Largest compute 104 load 0.038128 is 12.7% of average load 0.300574 LDB: Average compute 0.011338 is 3.8% of average load 0.300574 LDB: TIME 26111.4 LOAD: AVG 0.300574 MAX 0.323614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26111.4 LOAD: AVG 0.300574 MAX 0.323614 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26111.4 LOAD: AVG 0.300574 MAX 0.317127 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26111.4 LDB: =============== DONE WITH MIGRATION ================ 26111.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44076000 146.544 442.006 20.9134 442.006 -652.383 -412.203 20.9134 -412.203 1082.57 GPRESSURE: 44076000 210.091 371.355 0.630964 288.274 -459.56 -328.194 -238.274 -492.853 893.215 PRESSAVG: 44076000 -3.27322 -52.3758 -2.04648 -52.3758 16.8211 32.4017 -2.04648 32.4017 -15.6794 GPRESSAVG: 44076000 -4.50427 -50.7494 -1.27218 -53.6302 16.8894 34.5285 -4.89212 31.9083 -15.1797 TIMING: 44076000 CPU: 26111.8, 0.00904891/step Wall: 26111.8, 0.00904891/step, 14.8905 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44076000 1832.5242 10241.7541 6954.6303 85.6672 -67676.8070 -610.5352 0.0000 0.0000 21757.1235 -27415.6428 307.4609 -49172.7664 -27242.7013 309.7423 192.2430 214.5818 311637.8212 -0.7105 -0.9315 PRESSURE: 44076500 264.689 162.509 -132.037 162.509 748.754 -27.1838 -132.037 -27.1838 358.416 GPRESSURE: 44076500 300.492 38.7729 -302.308 218.57 711.152 -133.015 -296.643 -30.343 422.505 PRESSAVG: 44076500 3.34525 -4.43369 -10.0243 -4.43369 11.3436 -28.3485 -10.0243 -28.3485 23.07 GPRESSAVG: 44076500 3.78521 -5.83849 -10.6686 -4.07764 10.013 -29.6634 -9.14289 -29.1789 24.114 TIMING: 44076500 CPU: 26116.3, 0.0090048/step Wall: 26116.3, 0.0090048/step, 14.8167 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44076500 1849.8407 10339.1699 6906.1085 84.3656 -67812.8552 -624.2026 0.0000 0.0000 22152.3586 -27105.2145 313.0462 -49257.5731 -26933.8764 309.8797 457.2860 478.0499 310421.9251 12.5863 12.6374 PRESSURE: 44077000 367.139 -95.2355 168.623 -95.2355 100.409 171.478 168.623 171.478 -19.8439 GPRESSURE: 44077000 371.714 83.7464 240.281 -299.897 207.486 168.684 118.135 75.6452 6.5653 PRESSAVG: 44077000 -10.6387 -14.6049 12.6072 -14.6049 37.6322 -25.6249 12.6072 -25.6249 -1.03902 GPRESSAVG: 44077000 -11.7386 -13.6052 11.471 -17.3136 38.3435 -27.4071 14.2844 -26.9385 -1.26922 TIMING: 44077000 CPU: 26120.8, 0.0091011/step Wall: 26120.8, 0.0091011/step, 14.9738 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44077000 1876.5880 10395.5061 6920.5914 94.4470 -67645.8795 -666.9495 0.0000 0.0000 22185.0481 -26840.6485 313.5081 -49025.6966 -26658.6684 311.4190 149.2348 195.2551 311014.1968 8.6515 8.4452 LDB: ============= START OF LOAD BALANCING ============== 26125.5 LDB: ============== END OF LOAD BALANCING =============== 26125.5 LDB: =============== DONE WITH MIGRATION ================ 26125.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26125.9 LDB: Largest compute 116 load 0.036347 is 12.1% of average load 0.300881 LDB: Average compute 0.011347 is 3.8% of average load 0.300881 LDB: TIME 26125.9 LOAD: AVG 0.300881 MAX 0.32781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26125.9 LOAD: AVG 0.300881 MAX 0.32781 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26125.9 LOAD: AVG 0.300881 MAX 0.318795 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26125.9 LDB: =============== DONE WITH MIGRATION ================ 26125.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44077500 804.036 -54.9007 240.391 -54.9007 61.0664 -42.4503 240.391 -42.4503 19.1634 GPRESSURE: 44077500 753.181 -29.9976 46.3063 -196.64 230.124 -69.9202 165.941 161.132 4.21683 PRESSAVG: 44077500 12.7123 -31.2605 20.1031 -31.2605 9.67309 25.216 20.1031 25.216 7.05478 GPRESSAVG: 44077500 13.0812 -32.7494 21.1032 -32.3695 11.2583 23.9893 22.7438 26.3295 4.21888 TIMING: 44077500 CPU: 26125.4, 0.00912348/step Wall: 26125.4, 0.00912348/step, 15.0094 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44077500 1826.1310 10356.2700 6928.8434 75.1482 -67521.9537 -716.4015 0.0000 0.0000 21833.6749 -27218.2877 308.5427 -49051.9626 -27050.8650 311.2773 294.7553 329.1740 311769.8294 9.8134 9.5195 PRESSURE: 44078000 25.805 227.864 -577.551 227.864 -66.0249 62.0277 -577.551 62.0277 -124.401 GPRESSURE: 44078000 -10.5469 217.815 -469.36 63.9745 -54.684 31.2075 -433.516 2.54502 -66.4842 PRESSAVG: 44078000 -45.8626 -44.0482 -31.3362 -44.0482 -14.7841 19.568 -31.3362 19.568 -25.6228 GPRESSAVG: 44078000 -45.4212 -44.3969 -29.8936 -42.8153 -15.9249 22.2088 -32.512 18.8459 -25.5151 TIMING: 44078000 CPU: 26129.8, 0.00893576/step Wall: 26129.8, 0.00893576/step, 14.6993 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44078000 1861.7464 10342.2390 6873.7797 91.4545 -67647.9886 -735.4852 0.0000 0.0000 22007.6044 -27206.6499 311.0006 -49214.2543 -27036.2746 309.9008 -54.8736 -43.9050 310857.7441 -28.7565 -28.9537 PRESSURE: 44078500 -486.276 32.023 -86.2273 32.023 1.25143 123.339 -86.2273 123.339 -491.871 GPRESSURE: 44078500 -418.265 68.5588 -168.403 292.722 18.7948 352.14 -12.0004 82.732 -539.06 PRESSAVG: 44078500 24.8415 16.4647 23.0422 16.4647 3.52693 15.8562 23.0422 15.8562 -24.8523 GPRESSAVG: 44078500 26.0183 15.6063 22.4376 16.8686 5.18752 16.2168 23.8804 12.3464 -26.3909 TIMING: 44078500 CPU: 26134.3, 0.00899799/step Wall: 26134.3, 0.00899799/step, 14.8004 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44078500 1878.0395 10286.8643 6887.6630 73.4667 -67665.5051 -686.4739 0.0000 0.0000 21969.6331 -27256.3123 310.4640 -49225.9454 -27077.2700 309.9299 -325.6318 -312.8437 312020.0115 1.1721 1.6050 LDB: ============= START OF LOAD BALANCING ============== 26139.9 LDB: ============== END OF LOAD BALANCING =============== 26139.9 LDB: =============== DONE WITH MIGRATION ================ 26139.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26140.2 LDB: Largest compute 104 load 0.037493 is 12.4% of average load 0.301874 LDB: Average compute 0.011343 is 3.8% of average load 0.301874 LDB: TIME 26140.2 LOAD: AVG 0.301874 MAX 0.334712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26140.2 LOAD: AVG 0.301874 MAX 0.334712 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26140.2 LOAD: AVG 0.301874 MAX 0.319609 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26140.2 LDB: =============== DONE WITH MIGRATION ================ 26140.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44079000 200.08 6.90706 576.871 6.90706 -26.2857 408.654 576.871 408.654 239.026 GPRESSURE: 44079000 178.241 18.9629 500.298 -7.01569 39.9807 374.799 568.106 375.753 276.946 PRESSAVG: 44079000 -15.8874 -17.0928 17.9496 -17.0928 -20.029 35.5055 17.9496 35.5055 -36.9236 GPRESSAVG: 44079000 -15.392 -17.2305 16.0817 -17.3234 -20.9728 35.3746 16.8331 36.1163 -35.7429 TIMING: 44079000 CPU: 26138.8, 0.00899657/step Wall: 26138.8, 0.00899657/step, 14.7969 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44079000 1856.8207 10263.2515 6946.6618 91.7273 -67965.9696 -426.8269 0.0000 0.0000 21949.8930 -27284.4421 310.1850 -49234.3352 -27112.8341 310.7565 137.6067 165.0558 311388.7674 -24.2800 -24.0359 PRESSURE: 44079500 231.1 -5.06624 -193.415 -5.06624 -163.454 59.6238 -193.415 59.6238 363.056 GPRESSURE: 44079500 208.601 -58.327 -171.258 139.287 -66.5129 -88.8122 -63.7167 129.418 411.633 PRESSAVG: 44079500 40.2715 -30.1385 30.5417 -30.1385 -22.3079 11.9691 30.5417 11.9691 -6.5849 GPRESSAVG: 44079500 40.6031 -31.354 32.3488 -30.641 -22.0708 13.1072 31.1494 12.3079 -6.21795 TIMING: 44079500 CPU: 26143.3, 0.00894138/step Wall: 26143.3, 0.00894138/step, 14.7048 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44079500 1845.0236 10377.1147 6857.2398 91.3283 -67528.2089 -662.3674 0.0000 0.0000 22059.6733 -26960.1967 311.7364 -49019.8699 -26786.9186 311.0573 143.5670 184.5736 311216.1570 3.7929 4.1048 WRITING COORDINATES TO DCD FILE AT STEP 44080000 WRITING COORDINATES TO RESTART FILE AT STEP 44080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44080000 -908.821 -526.474 -78.7084 -526.474 -190.672 264.841 -78.7084 264.841 84.8565 GPRESSURE: 44080000 -502.182 -473.199 35.3838 -644.946 -206.153 227.943 -92.2766 390.779 -161.335 PRESSAVG: 44080000 33.3516 -39.2139 -4.66931 -39.2139 -39.6551 6.99221 -4.66931 6.99221 6.12728 GPRESSAVG: 44080000 34.8368 -40.4505 -4.9879 -41.9937 -40.5174 7.7322 -5.81337 8.22896 4.67969 TIMING: 44080000 CPU: 26147.8, 0.00896138/step Wall: 26147.8, 0.00896138/step, 14.7365 hours remaining, 3732.339844 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: 44080000 1916.5506 10381.8345 6865.0006 74.1518 -67575.7883 -842.6084 0.0000 0.0000 22095.4878 -27085.3714 312.2425 -49180.8592 -26921.0046 311.1705 -338.2122 -289.8901 311687.3039 -0.0588 -0.3336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44080000 PRESSURE: 44080500 179.15 -46.2526 -67.0371 -46.2526 369.35 -152.366 -67.0371 -152.366 392.527 GPRESSURE: 44080500 180.489 -96.0019 -158.006 -18.3331 265.68 18.2159 -107.215 16.3966 489.804 PRESSAVG: 44080500 39.0242 -14.3452 -27.2022 -14.3452 -50.3042 31.5006 -27.2022 31.5006 12.5461 GPRESSAVG: 44080500 38.4994 -13.1874 -27.9893 -13.9374 -47.8274 32.3202 -26.1606 30.8109 11.9609 TIMING: 44080500 CPU: 26152.3, 0.00898107/step Wall: 26152.3, 0.00898107/step, 14.7676 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44080500 1872.6231 10401.8952 6892.9153 76.9656 -67633.8898 -683.8834 0.0000 0.0000 21849.5172 -27223.8568 308.7666 -49073.3740 -27049.8178 310.8747 313.6758 311.9907 312134.1043 0.4220 0.8776 LDB: ============= START OF LOAD BALANCING ============== 26154.2 LDB: ============== END OF LOAD BALANCING =============== 26154.2 LDB: =============== DONE WITH MIGRATION ================ 26154.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26154.6 LDB: Largest compute 2520 load 0.036690 is 12.2% of average load 0.299755 LDB: Average compute 0.011293 is 3.8% of average load 0.299755 LDB: TIME 26154.6 LOAD: AVG 0.299755 MAX 0.322552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26154.6 LOAD: AVG 0.299755 MAX 0.322552 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26154.6 LOAD: AVG 0.299755 MAX 0.317382 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26154.6 LDB: =============== DONE WITH MIGRATION ================ 26154.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44081000 673.122 -66.074 -37.8709 -66.074 -256.329 -44.9087 -37.8709 -44.9087 748.592 GPRESSURE: 44081000 679.56 113.216 -50.6144 1.96838 -238.208 -10.9983 -109.93 146.579 767.11 PRESSAVG: 44081000 -9.46343 -37.7192 -45.7862 -37.7192 -60.1472 13.4276 -45.7862 13.4276 25.714 GPRESSAVG: 44081000 -8.17802 -36.0531 -44.8254 -38.3089 -60.7461 14.5708 -44.4823 13.5515 25.3908 TIMING: 44081000 CPU: 26156.8, 0.00901781/step Wall: 26156.8, 0.00901781/step, 14.8268 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44081000 1814.4557 10409.1536 6836.3992 69.8457 -67624.6244 -570.3756 0.0000 0.0000 22008.5449 -27056.6009 311.0139 -49065.1458 -26884.2358 310.5811 388.4618 402.8206 312834.4967 -14.6322 -14.5111 PRESSURE: 44081500 -49.9426 -337.227 -470.853 -337.227 -312.521 -162.759 -470.853 -162.759 -159.569 GPRESSURE: 44081500 -20.2166 -347.937 -416.4 -334.414 -192.958 -175.934 -550.691 -19.3528 -228.663 PRESSAVG: 44081500 -22.156 -11.8932 -9.50359 -11.8932 4.93461 -23.1057 -9.50359 -23.1057 0.23952 GPRESSAVG: 44081500 -21.3176 -12.0474 -9.0256 -12.7488 4.31907 -23.9153 -9.65201 -22.8539 0.12409 TIMING: 44081500 CPU: 26161.3, 0.00898099/step Wall: 26161.3, 0.00898099/step, 14.765 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44081500 1844.5118 10287.7302 6848.4679 83.9500 -67563.9640 -723.8610 0.0000 0.0000 21780.3919 -27442.7734 307.7897 -49223.1653 -27279.8825 309.2929 -174.0108 -147.2790 311761.8616 -5.6606 -5.6248 PRESSURE: 44082000 258.845 -39.706 -198.638 -39.706 -96.0503 202.07 -198.638 202.07 -184.074 GPRESSURE: 44082000 275.582 119.004 -70.6743 -116.13 14.8961 163.093 -27.8469 348.893 -250.307 PRESSAVG: 44082000 10.6274 -51.4798 -30.2427 -51.4798 -26.1117 47.8155 -30.2427 47.8155 2.13893 GPRESSAVG: 44082000 10.8252 -49.6724 -28.6288 -55.178 -25.7315 47.5268 -30.2934 46.3483 2.56577 TIMING: 44082000 CPU: 26165.8, 0.00897171/step Wall: 26165.8, 0.00897171/step, 14.7485 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44082000 1839.1446 10369.6313 6875.3977 90.4187 -67698.6551 -593.7939 0.0000 0.0000 21820.0064 -27297.8503 308.3495 -49117.8567 -27127.2266 308.9824 -7.0932 13.3905 311667.5492 -4.4485 -4.1135 LDB: ============= START OF LOAD BALANCING ============== 26168.6 LDB: ============== END OF LOAD BALANCING =============== 26168.6 LDB: =============== DONE WITH MIGRATION ================ 26168.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26169 LDB: Largest compute 2616 load 0.037691 is 12.6% of average load 0.299224 LDB: Average compute 0.011293 is 3.8% of average load 0.299224 LDB: TIME 26169 LOAD: AVG 0.299224 MAX 0.325997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26169 LOAD: AVG 0.299224 MAX 0.325997 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26169 LOAD: AVG 0.299224 MAX 0.316802 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26169 LDB: =============== DONE WITH MIGRATION ================ 26169 Info: useSync: 1 useProxySync: 0 PRESSURE: 44082500 -27.6692 145.02 -679.161 145.02 688.192 -71.1588 -679.161 -71.1588 675.183 GPRESSURE: 44082500 78.6357 117.937 -537.565 174.616 507.576 -75.294 -395.365 -225.606 824.314 PRESSAVG: 44082500 -50.3894 -7.00838 32.8366 -7.00838 23.4435 41.8449 32.8366 41.8449 -21.1255 GPRESSAVG: 44082500 -51.1274 -8.61899 33.3357 -6.48178 22.9329 42.0118 34.354 42.0315 -21.6768 TIMING: 44082500 CPU: 26170.2, 0.00895355/step Wall: 26170.2, 0.00895355/step, 14.7174 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44082500 1779.9656 10384.4145 6929.3255 79.8520 -67634.5764 -641.0885 0.0000 0.0000 22032.1778 -27069.9296 311.3478 -49102.1074 -26892.5324 310.0104 445.2351 470.1751 311070.5500 -16.0238 -16.6238 PRESSURE: 44083000 662.057 9.3516 46.6207 9.3516 679.905 152.197 46.6207 152.197 565.344 GPRESSURE: 44083000 654.203 -55.7657 -28.2426 -111.893 579.349 52.9919 156.555 106.459 695.613 PRESSAVG: 44083000 -73.2514 3.48178 115.741 3.48178 77.3159 -67.9876 115.741 -67.9876 -2.6809 GPRESSAVG: 44083000 -72.8294 4.42068 115.077 4.44084 76.2354 -66.3627 115.061 -68.5338 -2.7921 TIMING: 44083000 CPU: 26174.7, 0.00889999/step Wall: 26174.7, 0.00889999/step, 14.6281 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44083000 1876.3881 10288.0773 6846.1654 89.6124 -67794.4847 -448.7365 0.0000 0.0000 22126.0885 -27016.8894 312.6749 -49142.9780 -26838.9992 310.5554 635.7688 643.0550 310579.5259 0.4612 0.2046 PRESSURE: 44083500 -20.9378 -159.296 -313.773 -159.296 81.3019 96.0215 -313.773 96.0215 661.904 GPRESSURE: 44083500 104.727 -137.13 -239.465 16.9537 146.96 83.7277 -251.8 106.513 518.281 PRESSAVG: 44083500 -115.997 -32.2589 30.3087 -32.2589 54.8326 5.6137 30.3087 5.6137 -20.6984 GPRESSAVG: 44083500 -115.702 -34.0916 32.2955 -30.3667 54.7272 5.03979 31.0637 5.89733 -21.8301 TIMING: 44083500 CPU: 26179.2, 0.00903966/step Wall: 26179.2, 0.00903966/step, 14.8564 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44083500 1810.2888 10208.0405 6799.7990 76.3141 -67914.6913 -519.3654 0.0000 0.0000 21815.8394 -27723.7749 308.2906 -49539.6143 -27541.5856 309.2603 240.7560 256.6560 310256.8710 -27.2876 -27.6015 LDB: ============= START OF LOAD BALANCING ============== 26183 LDB: ============== END OF LOAD BALANCING =============== 26183 LDB: =============== DONE WITH MIGRATION ================ 26183 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26183.3 LDB: Largest compute 93 load 0.037916 is 12.6% of average load 0.301579 LDB: Average compute 0.011364 is 3.8% of average load 0.301579 LDB: TIME 26183.3 LOAD: AVG 0.301579 MAX 0.330007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26183.3 LOAD: AVG 0.301579 MAX 0.330007 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26183.3 LOAD: AVG 0.301579 MAX 0.31928 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26183.3 LDB: =============== DONE WITH MIGRATION ================ 26183.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44084000 -483.107 39.735 -295.52 39.735 -601.199 93.88 -295.52 93.88 -236.687 GPRESSURE: 44084000 -560.741 212.5 -245.88 124.227 -727.955 85.0978 -190.656 28.0453 67.8397 PRESSAVG: 44084000 -66.1039 -84.6782 0.916848 -84.6782 107.892 55.069 0.916848 55.069 -5.63304 GPRESSAVG: 44084000 -65.8551 -82.2703 -0.0505134 -86.9426 107.835 54.7459 0.844188 56.4242 -4.21695 TIMING: 44084000 CPU: 26183.7, 0.0090383/step Wall: 26183.7, 0.0090383/step, 14.8529 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44084000 1921.5976 10275.9862 6858.3998 74.9897 -67847.0803 -577.7061 0.0000 0.0000 21829.0784 -27464.7347 308.4777 -49293.8131 -27297.7455 308.1869 -440.3313 -406.9523 310526.5713 12.0517 12.5876 PRESSURE: 44084500 -272.008 -199.613 -277.725 -199.613 -223.86 226.783 -277.725 226.783 11.8529 GPRESSURE: 44084500 -184.61 -82.9686 -386.449 -188.972 -253.552 -56.8845 -298.727 159.893 39.8877 PRESSAVG: 44084500 -10.1553 -8.13761 -12.4081 -8.13761 12.1667 -3.5132 -12.4081 -3.5132 -34.1557 GPRESSAVG: 44084500 -9.33167 -8.0018 -8.59068 -8.9755 12.0282 -3.77543 -11.1923 -3.64615 -35.8673 TIMING: 44084500 CPU: 26188.2, 0.00902065/step Wall: 26188.2, 0.00902065/step, 14.8227 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44084500 1884.2780 10321.4989 6854.4457 81.3040 -67752.2620 -598.1812 0.0000 0.0000 21692.3626 -27516.5540 306.5457 -49208.9166 -27349.4565 309.2399 -161.3383 -132.7582 310569.8107 -10.7148 -11.0569 WRITING COORDINATES TO DCD FILE AT STEP 44085000 WRITING COORDINATES TO RESTART FILE AT STEP 44085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44085000 85.5123 -73.5118 144.649 -73.5118 492.669 -137.105 144.649 -137.105 129.5 GPRESSURE: 44085000 175.04 -0.132886 34.261 -195.704 518.462 -64.0933 115.573 36.3144 33.1253 PRESSAVG: 44085000 -116.937 42.5963 -17.1131 42.5963 125.119 30.0602 -17.1131 30.0602 1.0369 GPRESSAVG: 44085000 -116.519 43.4597 -18.8696 41.8771 126.324 30.3995 -16.5786 31.7293 -0.338126 TIMING: 44085000 CPU: 26192.8, 0.00915679/step Wall: 26192.8, 0.00915679/step, 15.0451 hours remaining, 3732.339844 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: 44085000 1892.6494 10388.6172 6899.9631 75.5367 -67879.6157 -560.2767 0.0000 0.0000 22027.7559 -27155.3702 311.2853 -49183.1261 -26993.4210 309.9659 235.8936 242.2092 309578.4959 3.0732 3.1554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44085000 LDB: ============= START OF LOAD BALANCING ============== 26197.6 LDB: ============== END OF LOAD BALANCING =============== 26197.6 LDB: =============== DONE WITH MIGRATION ================ 26197.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26197.9 LDB: Largest compute 123 load 0.036588 is 12.1% of average load 0.301330 LDB: Average compute 0.011367 is 3.8% of average load 0.301330 LDB: TIME 26197.9 LOAD: AVG 0.30133 MAX 0.332644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26197.9 LOAD: AVG 0.30133 MAX 0.332644 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26197.9 LOAD: AVG 0.30133 MAX 0.318276 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26197.9 LDB: =============== DONE WITH MIGRATION ================ 26197.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44085500 -442.63 -66.166 -344.262 -66.166 -289.56 83.5631 -344.262 83.5631 -434.56 GPRESSURE: 44085500 -380.255 -176.502 -211.983 11.2857 -268.954 -43.0429 -258.724 -4.95937 -428.051 PRESSAVG: 44085500 -33.9419 -12.1335 -23.1548 -12.1335 43.3294 14.4526 -23.1548 14.4526 1.60853 GPRESSAVG: 44085500 -34.7274 -13.7564 -23.503 -9.67254 44.9015 15.9793 -21.53 15.8547 1.28847 TIMING: 44085500 CPU: 26197.4, 0.00918704/step Wall: 26197.4, 0.00918704/step, 15.0935 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44085500 1922.4593 10336.8172 6869.8702 76.5757 -67579.6027 -596.3567 0.0000 0.0000 21899.5384 -27070.6985 309.4734 -48970.2370 -26894.3624 311.1396 -388.9165 -359.0870 311751.3972 3.6654 3.8209 PRESSURE: 44086000 171.068 139.343 70.5727 139.343 -342.707 -221.531 70.5727 -221.531 -282.305 GPRESSURE: 44086000 31.6332 151.794 -153.846 124.85 -217.879 -241.033 69.4576 146.577 -223.92 PRESSAVG: 44086000 11.547 -46.1139 12.7966 -46.1139 5.85579 39.4933 12.7966 39.4933 -26.5635 GPRESSAVG: 44086000 14.2462 -46.3982 14.72 -45.7894 4.82752 39.016 12.0252 38.4652 -27.1572 TIMING: 44086000 CPU: 26201.9, 0.00895419/step Wall: 26201.9, 0.00895419/step, 14.7098 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44086000 1911.2191 10409.7333 6849.3810 78.4200 -67809.2531 -613.5046 0.0000 0.0000 21823.9478 -27350.0566 308.4052 -49174.0044 -27187.7540 310.1316 -151.3146 -136.7218 310963.0391 -3.0536 -2.6945 PRESSURE: 44086500 -929.064 260.911 -77.1894 260.911 -934.845 286.018 -77.1894 286.018 -1069.61 GPRESSURE: 44086500 -973.018 266.51 -132.098 252.505 -829.529 343.308 25.1509 221.304 -1139.58 PRESSAVG: 44086500 -28.5921 -71.3994 -33.8409 -71.3994 33.9639 56.4698 -33.8409 56.4698 -18.6131 GPRESSAVG: 44086500 -29.5475 -71.466 -35.7503 -73.9045 33.797 56.035 -34.7813 57.4791 -18.8361 TIMING: 44086500 CPU: 26206.4, 0.00895093/step Wall: 26206.4, 0.00895093/step, 14.7031 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44086500 1929.3393 10364.6011 6871.0149 84.8465 -67461.7429 -976.8514 0.0000 0.0000 21875.5520 -27313.2406 309.1345 -49188.7925 -27149.6887 309.5541 -977.8402 -980.7073 311228.6082 -4.4138 -4.8622 LDB: ============= START OF LOAD BALANCING ============== 26211.9 LDB: ============== END OF LOAD BALANCING =============== 26211.9 LDB: =============== DONE WITH MIGRATION ================ 26211.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26212.2 LDB: Largest compute 2556 load 0.038790 is 12.9% of average load 0.300971 LDB: Average compute 0.011391 is 3.8% of average load 0.300971 LDB: TIME 26212.2 LOAD: AVG 0.300971 MAX 0.32453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26212.3 LOAD: AVG 0.300971 MAX 0.32453 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26212.3 LOAD: AVG 0.300971 MAX 0.318124 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26212.3 LDB: =============== DONE WITH MIGRATION ================ 26212.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44087000 -61.7109 -40.1723 -200.205 -40.1723 196.898 -239.489 -200.205 -239.489 36.5787 GPRESSURE: 44087000 -54.0557 145.651 -204.262 -143.668 193.072 -234.817 -365.27 -313.742 48.0152 PRESSAVG: 44087000 -7.28912 -26.5969 15.5449 -26.5969 45.5171 -19.3482 15.5449 -19.3482 11.2326 GPRESSAVG: 44087000 -6.82592 -25.9789 16.7417 -24.9063 44.0227 -20.1115 13.6722 -20.0125 9.00144 TIMING: 44087000 CPU: 26210.8, 0.00895062/step Wall: 26210.8, 0.00895062/step, 14.7014 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44087000 1838.4919 10506.6823 6880.6516 77.3922 -67629.9041 -798.5107 0.0000 0.0000 21961.8977 -27163.2991 310.3547 -49125.1968 -26996.6814 310.0929 57.2553 62.3439 308911.4045 16.4869 15.3994 PRESSURE: 44087500 -426.109 -265.793 62.3479 -265.793 -334.015 -279.131 62.3479 -279.131 -400.839 GPRESSURE: 44087500 -485.253 -105.393 45.3551 -138.412 -181.392 -221.883 -57.3271 -58.4803 -447.444 PRESSAVG: 44087500 21.32 -56.2623 70.4486 -56.2623 7.96845 -29.3123 70.4486 -29.3123 -4.95395 GPRESSAVG: 44087500 21.8824 -55.6195 68.1373 -57.9602 8.96803 -30.2186 71.6122 -28.7478 -6.52653 TIMING: 44087500 CPU: 26215.3, 0.00894756/step Wall: 26215.3, 0.00894756/step, 14.6951 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44087500 1891.6542 10399.7895 6842.3891 86.9718 -67620.1700 -661.5323 0.0000 0.0000 21798.3908 -27262.5069 308.0441 -49060.8977 -27088.7490 311.4800 -386.9879 -371.3630 311346.4908 8.1115 8.1080 PRESSURE: 44088000 -354.875 -93.1521 -135.334 -93.1521 -197.622 381.111 -135.334 381.111 -97.7198 GPRESSURE: 44088000 -262.178 11.0718 -58.9947 -117.247 -169.85 426.942 -117.26 271.627 -167.577 PRESSAVG: 44088000 -28.0533 -57.3603 31.4162 -57.3603 0.984472 42.2469 31.4162 42.2469 -14.0964 GPRESSAVG: 44088000 -29.8223 -58.8129 31.1795 -55.535 -0.585959 42.0363 30.459 41.1774 -12.422 TIMING: 44088000 CPU: 26219.8, 0.00895667/step Wall: 26219.8, 0.00895667/step, 14.7088 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44088000 1870.4957 10374.2221 6898.0671 68.1344 -67607.9496 -719.7432 0.0000 0.0000 21854.0420 -27262.7315 308.8305 -49116.7735 -27079.8767 309.9224 -216.7389 -199.8682 309831.6672 -13.7217 -14.2768 PRESSURE: 44088500 -250.964 -189.735 399.43 -189.735 -68.91 -28.1426 399.43 -28.1426 267.693 GPRESSURE: 44088500 -153.645 -228.588 429.146 -176.998 -158.846 102.068 207.287 -124.549 310.053 PRESSAVG: 44088500 42.7135 -9.20011 28.9482 -9.20011 -23.735 48.0656 28.9482 48.0656 -15.6667 GPRESSAVG: 44088500 41.2487 -9.0834 28.6187 -8.83293 -22.3919 47.0304 27.7877 49.6343 -17.2272 TIMING: 44088500 CPU: 26224.3, 0.00903961/step Wall: 26224.3, 0.00903961/step, 14.8438 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44088500 1837.9891 10324.7112 6874.5561 89.2063 -67654.9889 -764.6444 0.0000 0.0000 21966.2040 -27326.9665 310.4155 -49293.1705 -27154.1511 310.3776 -17.3935 -0.8130 310334.2665 1.1039 0.5432 LDB: ============= START OF LOAD BALANCING ============== 26226.3 LDB: ============== END OF LOAD BALANCING =============== 26226.3 LDB: =============== DONE WITH MIGRATION ================ 26226.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26226.6 LDB: Largest compute 116 load 0.036834 is 12.2% of average load 0.301111 LDB: Average compute 0.011368 is 3.8% of average load 0.301111 LDB: TIME 26226.6 LOAD: AVG 0.301111 MAX 0.322995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26226.6 LOAD: AVG 0.301111 MAX 0.322995 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26226.6 LOAD: AVG 0.301111 MAX 0.318816 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26226.6 LDB: =============== DONE WITH MIGRATION ================ 26226.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44089000 358.734 -327.085 39.0128 -327.085 249.449 -147.869 39.0128 -147.869 599.181 GPRESSURE: 44089000 320.76 -238.767 -65.9445 -242.721 380.118 -347.883 81.7011 10.073 521.194 PRESSAVG: 44089000 -23.0844 -59.5958 18.2168 -59.5958 11.5343 -56.4455 18.2168 -56.4455 17.1796 GPRESSAVG: 44089000 -24.8343 -59.8508 19.1897 -61.7674 11.0905 -55.5148 20.0845 -57.7017 18.2815 TIMING: 44089000 CPU: 26228.8, 0.00891796/step Wall: 26228.8, 0.00891796/step, 14.6428 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44089000 1849.2202 10466.3646 6851.8513 68.5145 -67708.0924 -561.8763 0.0000 0.0000 21719.5384 -27314.4797 306.9298 -49034.0181 -27142.5002 309.8048 402.4549 407.3576 310201.6289 1.8765 1.5126 PRESSURE: 44089500 -651.168 45.6039 -62.112 45.6039 -554.165 68.1273 -62.112 68.1273 -618.729 GPRESSURE: 44089500 -552.364 119.26 -174.774 162.2 -569.889 -49.048 -20.2457 89.0304 -634.436 PRESSAVG: 44089500 -29.5293 -7.52287 39.8648 -7.52287 11.1351 -49.3642 39.8648 -49.3642 -24.8877 GPRESSAVG: 44089500 -28.5143 -6.04372 37.358 -5.26795 10.7851 -48.4698 39.724 -50.9934 -24.7885 TIMING: 44089500 CPU: 26233.3, 0.00895533/step Wall: 26233.3, 0.00895533/step, 14.7029 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44089500 1861.5473 10397.0623 6855.4198 77.5339 -67593.5349 -808.3985 0.0000 0.0000 22012.4525 -27197.9176 311.0691 -49210.3700 -27033.8967 309.6158 -608.0204 -585.5631 311323.9763 -14.4273 -14.1726 WRITING COORDINATES TO DCD FILE AT STEP 44090000 WRITING COORDINATES TO RESTART FILE AT STEP 44090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44090000 -146.158 -20.4862 103.693 -20.4862 221.684 139.65 103.693 139.65 189.583 GPRESSURE: 44090000 -43.182 -93.0183 87.435 123.111 388.022 140.73 185.483 84.4243 -66.5384 PRESSAVG: 44090000 -5.52732 -24.676 29.3909 -24.676 -11.601 -16.4633 29.3909 -16.4633 -22.0811 GPRESSAVG: 44090000 -2.76047 -22.3798 31.4019 -25.642 -12.6912 -15.6533 29.0326 -16.6311 -21.1294 TIMING: 44090000 CPU: 26237.7, 0.00894565/step Wall: 26237.7, 0.00894565/step, 14.6858 hours remaining, 3732.339844 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: 44090000 1866.5350 10407.9253 6909.4895 79.3976 -67535.8224 -802.0488 0.0000 0.0000 22022.3303 -27052.1934 311.2087 -49074.5237 -26884.2372 311.2415 88.3698 92.7672 311660.6511 -13.0698 -12.1937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44090000 LDB: ============= START OF LOAD BALANCING ============== 26240.6 LDB: ============== END OF LOAD BALANCING =============== 26240.6 LDB: =============== DONE WITH MIGRATION ================ 26240.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26240.9 LDB: Largest compute 280 load 0.038259 is 12.7% of average load 0.301497 LDB: Average compute 0.011337 is 3.8% of average load 0.301497 LDB: TIME 26240.9 LOAD: AVG 0.301497 MAX 0.322307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26240.9 LOAD: AVG 0.301497 MAX 0.322307 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26240.9 LOAD: AVG 0.301497 MAX 0.319206 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26240.9 LDB: =============== DONE WITH MIGRATION ================ 26240.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44090500 -224.372 -161.526 300.583 -161.526 -31.6627 58.7447 300.583 58.7447 -389.624 GPRESSURE: 44090500 -183.585 -148.07 345.677 -303.84 -74.9317 47.3984 148.384 -205.5 -385.143 PRESSAVG: 44090500 -24.0541 36.469 -14.6122 36.469 16.2257 6.86106 -14.6122 6.86106 -3.96694 GPRESSAVG: 44090500 -24.7049 34.3321 -14.5154 35.8493 14.1581 5.71913 -15.5305 6.41947 -6.34728 TIMING: 44090500 CPU: 26242.2, 0.00894925/step Wall: 26242.2, 0.00894925/step, 14.6904 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44090500 1890.0531 10395.7047 6866.2395 84.4610 -67858.2498 -576.8159 0.0000 0.0000 22067.5043 -27131.1030 311.8470 -49198.6073 -26953.0110 311.2571 -215.2198 -214.5532 310582.2332 -3.9318 -5.6313 PRESSURE: 44091000 -102.903 -89.1131 128.623 -89.1131 -161.904 -575.516 128.623 -575.516 -369.473 GPRESSURE: 44091000 -173.249 -88.4699 141.159 -232.776 -180.091 -316.009 116.817 -520.212 -217.387 PRESSAVG: 44091000 -78.9769 -15.7085 6.45594 -15.7085 55.4837 -58.3515 6.45594 -58.3515 14.2867 GPRESSAVG: 44091000 -78.5465 -15.3661 7.5753 -14.6777 54.5921 -59.0428 5.26811 -56.4761 15.0683 TIMING: 44091000 CPU: 26246.7, 0.00891759/step Wall: 26246.7, 0.00891759/step, 14.6372 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44091000 1830.4348 10341.3359 6922.8238 78.0252 -67930.3050 -619.2085 0.0000 0.0000 21864.1497 -27512.7441 308.9733 -49376.8938 -27345.2163 309.8887 -211.4264 -190.2424 311126.0975 -3.0688 -2.9621 PRESSURE: 44091500 451.584 -344.386 -38.0584 -344.386 -117.945 185.056 -38.0584 185.056 459.594 GPRESSURE: 44091500 378.363 -199.818 149.006 -550.376 -60.3544 153.016 135.943 116.068 555.158 PRESSAVG: 44091500 -49.7603 -71.9878 -2.79833 -71.9878 82.5374 -26.3159 -2.79833 -26.3159 -11.5853 GPRESSAVG: 44091500 -49.2549 -70.6802 -2.06367 -75.1731 80.9122 -27.0171 -2.09183 -28.8872 -11.2647 TIMING: 44091500 CPU: 26251.1, 0.00889706/step Wall: 26251.1, 0.00889706/step, 14.6023 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44091500 1883.1922 10342.7830 6859.6963 87.5785 -67713.2212 -738.3075 0.0000 0.0000 21807.6154 -27470.6632 308.1744 -49278.2787 -27296.3334 309.7651 264.4112 291.0558 309038.7087 7.0639 6.7976 LDB: ============= START OF LOAD BALANCING ============== 26254.8 LDB: ============== END OF LOAD BALANCING =============== 26254.8 LDB: =============== DONE WITH MIGRATION ================ 26254.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26255.2 LDB: Largest compute 280 load 0.040147 is 13.3% of average load 0.301718 LDB: Average compute 0.011423 is 3.8% of average load 0.301718 LDB: TIME 26255.2 LOAD: AVG 0.301718 MAX 0.332152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26255.2 LOAD: AVG 0.301718 MAX 0.332152 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26255.2 LOAD: AVG 0.301718 MAX 0.319693 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26255.2 LDB: =============== DONE WITH MIGRATION ================ 26255.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44092000 -304.638 -573.91 209.087 -573.91 -741.85 258.69 209.087 258.69 444.523 GPRESSURE: 44092000 -338.92 -596.992 176.216 -451.604 -487.879 348.037 194.609 334.018 256.548 PRESSAVG: 44092000 -73.9292 -59.9525 -1.38682 -59.9525 56.9759 34.1132 -1.38682 34.1132 -11.7616 GPRESSAVG: 44092000 -73.5113 -60.832 -2.25304 -60.2891 57.1312 33.953 -0.140459 34.1672 -10.729 TIMING: 44092000 CPU: 26255.6, 0.00895807/step Wall: 26255.6, 0.00895807/step, 14.7012 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44092000 1940.5516 10409.3661 6856.0116 82.4063 -67831.1223 -712.8796 0.0000 0.0000 21942.5368 -27313.1295 310.0811 -49255.6662 -27134.7357 310.3173 -200.6548 -190.0836 309530.0494 -9.5717 -9.0364 PRESSURE: 44092500 4.3146 -466.56 379.188 -466.56 81.6868 252.36 379.188 252.36 162.114 GPRESSURE: 44092500 202.855 -420.18 447.515 -392.037 -25.7418 367.779 351.592 244.438 168.956 PRESSAVG: 44092500 -22.2861 -64.0072 64.4843 -64.0072 28.1883 82.6404 64.4843 82.6404 16.6841 GPRESSAVG: 44092500 -22.2576 -61.8312 63.5625 -65.5476 27.4906 81.6476 63.6698 83.2984 15.7069 TIMING: 44092500 CPU: 26260.1, 0.00895456/step Wall: 26260.1, 0.00895456/step, 14.6942 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44092500 1839.7099 10357.1758 6803.7541 98.2975 -67960.6061 -636.3680 0.0000 0.0000 21721.3885 -27776.6483 306.9559 -49498.0368 -27610.3096 310.1923 82.7050 115.3565 309844.0415 7.5288 6.9800 PRESSURE: 44093000 -155.971 -201.324 338.933 -201.324 -105.233 356.072 338.933 356.072 -509.585 GPRESSURE: 44093000 -98.7527 -84.6192 376.366 -16.8603 -65.9446 377.699 549.939 332.055 -546.3 PRESSAVG: 44093000 -48.8549 -61.2729 28.3846 -61.2729 39.5334 51.3184 28.3846 51.3184 3.29875 GPRESSAVG: 44093000 -49.2383 -59.4191 30.8389 -62.278 40.2384 51.8244 27.6837 48.5298 4.18464 TIMING: 44093000 CPU: 26264.5, 0.00894071/step Wall: 26264.5, 0.00894071/step, 14.6702 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44093000 1866.7004 10388.3430 6807.3439 80.9000 -67788.5563 -688.2172 0.0000 0.0000 21696.8473 -27636.6390 306.6091 -49333.4863 -27478.6652 307.9007 -256.9297 -236.9991 309900.3655 -2.0076 -1.6051 LDB: ============= START OF LOAD BALANCING ============== 26269.2 LDB: ============== END OF LOAD BALANCING =============== 26269.2 LDB: =============== DONE WITH MIGRATION ================ 26269.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26269.5 LDB: Largest compute 2567 load 0.036629 is 12.2% of average load 0.300610 LDB: Average compute 0.011357 is 3.8% of average load 0.300610 LDB: TIME 26269.5 LOAD: AVG 0.30061 MAX 0.329468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26269.5 LOAD: AVG 0.30061 MAX 0.329468 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26269.5 LOAD: AVG 0.30061 MAX 0.317639 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26269.5 LDB: =============== DONE WITH MIGRATION ================ 26269.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44093500 347.606 -318.948 -194.968 -318.948 -156.283 329.885 -194.968 329.885 -374.052 GPRESSURE: 44093500 371.856 -165.653 -308.465 -257.654 -78.5685 363.773 -41.577 373.98 -421.677 PRESSAVG: 44093500 -11.746 2.33438 52.5232 2.33438 -12.1028 -9.70592 52.5232 -9.70592 -30.6346 GPRESSAVG: 44093500 -11.679 0.0642486 51.6144 2.61 -14.4171 -10.6189 54.6176 -8.14427 -28.5664 TIMING: 44093500 CPU: 26269, 0.00895408/step Wall: 26269, 0.00895409/step, 14.6909 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44093500 1836.7666 10271.8586 6805.0347 85.3399 -68089.8238 -451.4540 0.0000 0.0000 22109.2941 -27432.9839 312.4376 -49542.2780 -27256.2144 308.7416 -60.9095 -42.7966 310002.9621 -18.1611 -18.2208 PRESSURE: 44094000 290.014 394.291 8.75128 394.291 336.33 -296.974 8.75128 -296.974 781.314 GPRESSURE: 44094000 408.612 249.787 105.371 258.793 455.407 -312.527 -3.03858 -157.478 681.653 PRESSAVG: 44094000 53.7244 -60.6437 -28.9638 -60.6437 17.535 -42.1579 -28.9638 -42.1579 18.0286 GPRESSAVG: 44094000 51.8339 -61.3427 -29.2628 -60.5713 17.1325 -41.4355 -29.2989 -42.1516 19.1478 TIMING: 44094000 CPU: 26273.5, 0.00897822/step Wall: 26273.5, 0.00897822/step, 14.7293 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44094000 1849.5803 10266.7502 6845.8761 78.7854 -67906.0820 -624.5473 0.0000 0.0000 22000.8300 -27488.8073 310.9048 -49489.6373 -27311.1659 309.9933 469.2192 515.2239 308742.1268 29.7627 29.3714 PRESSURE: 44094500 -269.582 -135.828 126.425 -135.828 -468.74 -18.2302 126.425 -18.2302 -315.081 GPRESSURE: 44094500 -220.943 30.2465 179.955 -105.461 -494.575 -23.0168 218.847 29.1717 -372.669 PRESSAVG: 44094500 -22.9011 24.6399 25.0245 24.6399 24.391 -66.592 25.0245 -66.592 -19.3039 GPRESSAVG: 44094500 -24.0572 24.6264 27.4782 25.4369 25.472 -65.9345 25.7938 -68.1322 -20.0735 TIMING: 44094500 CPU: 26278, 0.00901853/step Wall: 26278, 0.00901853/step, 14.7942 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44094500 1846.0838 10272.2215 6834.8710 81.3027 -67669.7668 -942.4821 0.0000 0.0000 21772.5767 -27805.1931 307.6793 -49577.7698 -27638.4800 307.6779 -351.1342 -362.7291 309103.5445 -5.9380 -6.2196 LDB: ============= START OF LOAD BALANCING ============== 26283.6 LDB: ============== END OF LOAD BALANCING =============== 26283.6 LDB: =============== DONE WITH MIGRATION ================ 26283.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26283.9 LDB: Largest compute 280 load 0.036606 is 12.2% of average load 0.300958 LDB: Average compute 0.011383 is 3.8% of average load 0.300958 LDB: TIME 26283.9 LOAD: AVG 0.300958 MAX 0.332354 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26283.9 LOAD: AVG 0.300958 MAX 0.332354 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26283.9 LOAD: AVG 0.300958 MAX 0.318645 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26283.9 LDB: =============== DONE WITH MIGRATION ================ 26283.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44095000 WRITING COORDINATES TO RESTART FILE AT STEP 44095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44095000 128.368 34.3522 248.638 34.3522 1.72176 -119.822 248.638 -119.822 -551.396 GPRESSURE: 44095000 91.3592 50.9344 65.5205 -64.653 102.209 -155.844 59.4742 -386.445 -500.938 PRESSAVG: 44095000 -43.5445 1.50006 -18.4362 1.50006 32.1204 24.9366 -18.4362 24.9366 0.874953 GPRESSAVG: 44095000 -42.9239 0.884023 -18.0109 0.739826 31.192 23.5012 -19.7014 24.9231 1.07734 TIMING: 44095000 CPU: 26282.5, 0.00906094/step Wall: 26282.5, 0.00906094/step, 14.8625 hours remaining, 3732.339844 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: 44095000 1869.1681 10211.9529 6798.8559 84.7881 -67854.6033 -534.2578 0.0000 0.0000 21779.4939 -27644.6022 307.7770 -49424.0961 -27467.8399 308.6503 -140.4357 -102.4567 310431.3418 -3.5164 -3.5515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44095000 PRESSURE: 44095500 -556.823 -415.818 -18.3128 -415.818 -471.536 4.59802 -18.3128 4.59802 -532.519 GPRESSURE: 44095500 -513.542 -376.633 -53.6796 -335.788 -439.131 69.6096 -17.8719 -82.2596 -551.715 PRESSAVG: 44095500 2.44838 46.8829 1.46101 46.8829 7.12696 -30.2415 1.46101 -30.2415 10.1827 GPRESSAVG: 44095500 2.86577 47.4774 3.15623 45.9542 7.58578 -28.2384 1.69658 -31.0173 10.2484 TIMING: 44095500 CPU: 26287, 0.00898118/step Wall: 26287, 0.00898118/step, 14.7304 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44095500 1902.4116 10400.7211 6838.1537 99.0390 -67817.0254 -710.4904 0.0000 0.0000 22022.3923 -27264.7980 311.2095 -49287.1903 -27095.3288 309.1429 -520.2927 -501.4628 310280.6185 6.5860 6.9000 PRESSURE: 44096000 -271.038 -247.132 366.389 -247.132 234.368 -1.98763 366.389 -1.98763 -519.861 GPRESSURE: 44096000 -386.851 -489.008 231.352 -248.521 240.385 -153.004 341.421 235.314 -392.293 PRESSAVG: 44096000 -39.6683 -22.1878 -13.5694 -22.1878 46.4122 -30.3439 -13.5694 -30.3439 30.9626 GPRESSAVG: 44096000 -40.467 -22.7368 -11.5932 -22.2476 46.6479 -30.6304 -14.9039 -29.5633 31.1463 TIMING: 44096000 CPU: 26291.5, 0.00895178/step Wall: 26291.5, 0.00895178/step, 14.6809 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44096000 1806.6431 10278.3690 6832.8643 83.3937 -67893.5519 -574.9456 0.0000 0.0000 22000.4999 -27466.7276 310.9002 -49467.2275 -27289.4561 310.3382 -185.5104 -179.5862 310855.3832 12.5689 12.4424 PRESSURE: 44096500 264.564 -161.232 36.1469 -161.232 271.643 -292.968 36.1469 -292.968 406.981 GPRESSURE: 44096500 67.8707 -241.066 61.322 14.343 279.487 -135.86 55.5159 -264.785 587.449 PRESSAVG: 44096500 -58.7514 -52.5352 18.649 -52.5352 20.0403 -28.945 18.649 -28.945 16.5469 GPRESSAVG: 44096500 -60.7661 -51.49 20.5036 -50.7676 22.142 -27.5944 19.466 -28.0159 16.248 TIMING: 44096500 CPU: 26296, 0.00897675/step Wall: 26296, 0.00897675/step, 14.7206 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44096500 1856.2872 10360.0027 6841.6628 78.8173 -68112.9560 -481.5153 0.0000 0.0000 21868.3404 -27589.3610 309.0326 -49457.7014 -27426.2712 309.8190 314.3963 311.6021 309516.0851 -7.3881 -7.4587 LDB: ============= START OF LOAD BALANCING ============== 26297.9 LDB: ============== END OF LOAD BALANCING =============== 26297.9 LDB: =============== DONE WITH MIGRATION ================ 26297.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26298.3 LDB: Largest compute 2493 load 0.037068 is 12.3% of average load 0.300703 LDB: Average compute 0.011383 is 3.8% of average load 0.300703 LDB: TIME 26298.3 LOAD: AVG 0.300703 MAX 0.322536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26298.3 LOAD: AVG 0.300703 MAX 0.322536 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26298.3 LOAD: AVG 0.300703 MAX 0.318549 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26298.3 LDB: =============== DONE WITH MIGRATION ================ 26298.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44097000 -348.905 -32.392 56.8985 -32.392 -304.364 -28.9076 56.8985 -28.9076 -341.791 GPRESSURE: 44097000 -372.115 82.9484 3.35649 63.8157 -162.977 -9.70124 -75.1378 37.1307 -365.622 PRESSAVG: 44097000 -16.8769 -19.9405 9.72932 -19.9405 40.982 59.362 9.72932 59.362 15.1075 GPRESSAVG: 44097000 -15.4828 -19.7758 6.43103 -19.1687 42.1894 59.5103 7.99226 57.2395 14.0643 TIMING: 44097000 CPU: 26300.5, 0.00899319/step Wall: 26300.5, 0.00899319/step, 14.7463 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44097000 1869.0382 10244.6080 6831.5334 81.9089 -67996.8399 -622.0419 0.0000 0.0000 21884.6276 -27707.1657 309.2627 -49591.7933 -27537.5921 309.0298 -331.6868 -300.2383 310004.2893 13.0709 13.5903 PRESSURE: 44097500 343.655 180.6 53.1946 180.6 -695.748 -77.3413 53.1946 -77.3413 89.0218 GPRESSURE: 44097500 331.351 71.2121 48.7376 126.09 -609.434 -78.4521 -46.5065 -39.704 40.8664 PRESSAVG: 44097500 -22.4288 32.3371 22.3885 32.3371 24.8403 -3.5217 22.3885 -3.5217 1.97368 GPRESSAVG: 44097500 -23.6354 31.151 21.2145 32.0338 24.1442 -3.63809 20.5545 -1.42303 2.91658 TIMING: 44097500 CPU: 26305, 0.00894299/step Wall: 26305, 0.00894298/step, 14.6628 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44097500 1890.2597 10393.6830 6846.1571 76.3876 -68003.1914 -659.2052 0.0000 0.0000 21937.5836 -27518.3257 310.0111 -49455.9093 -27352.0201 309.5525 -87.6906 -79.0724 309919.3049 1.4617 1.1418 PRESSURE: 44098000 -430.8 80.7756 195.575 80.7756 -216.725 -274.609 195.575 -274.609 21.9993 GPRESSURE: 44098000 -284.729 218.984 125.131 211.347 -188.224 -266.277 -24.0198 -146.737 -75.9669 PRESSAVG: 44098000 -33.309 49.7258 7.17504 49.7258 7.63287 48.9233 7.17504 48.9233 -24.6606 GPRESSAVG: 44098000 -30.7604 50.3729 7.36214 49.1761 6.9413 49.8892 5.72906 47.0788 -25.8833 TIMING: 44098000 CPU: 26309.5, 0.00897817/step Wall: 26309.5, 0.00897817/step, 14.7192 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44098000 1888.1942 10305.7578 6844.6395 88.0868 -67879.3499 -536.5428 0.0000 0.0000 21944.5419 -27344.6723 310.1094 -49289.2142 -27179.0975 310.0233 -208.5086 -182.9732 310830.4482 -16.7789 -16.5675 LDB: ============= START OF LOAD BALANCING ============== 26312.3 LDB: ============== END OF LOAD BALANCING =============== 26312.3 LDB: =============== DONE WITH MIGRATION ================ 26312.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26312.7 LDB: Largest compute 280 load 0.037771 is 12.6% of average load 0.300286 LDB: Average compute 0.011337 is 3.8% of average load 0.300286 LDB: TIME 26312.7 LOAD: AVG 0.300286 MAX 0.319996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26312.7 LOAD: AVG 0.300286 MAX 0.319996 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26312.7 LOAD: AVG 0.300286 MAX 0.317294 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26312.7 LDB: =============== DONE WITH MIGRATION ================ 26312.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44098500 -329.782 122.197 -25.7096 122.197 -843.693 -61.6636 -25.7096 -61.6636 281.179 GPRESSURE: 44098500 -265.335 39.8628 -166.871 215.37 -788.348 -76.5933 -120.465 -13.3249 223.917 PRESSAVG: 44098500 -65.3264 62.0239 -0.183935 62.0239 20.1898 -42.7058 -0.183935 -42.7058 -29.6897 GPRESSAVG: 44098500 -66.5976 61.4823 2.36885 63.5903 21.952 -43.2922 0.086658 -41.0545 -27.9531 TIMING: 44098500 CPU: 26314, 0.00904521/step Wall: 26314, 0.00904521/step, 14.8279 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44098500 1877.1077 10428.7409 6864.3416 84.0273 -68017.5476 -475.9726 0.0000 0.0000 21995.1671 -27244.1357 310.8248 -49239.3028 -27062.7315 309.8972 -297.4321 -276.5886 312108.9824 -24.9421 -24.1996 PRESSURE: 44099000 -197.828 -647 -122.539 -647 -313.211 -340.908 -122.539 -340.908 326.692 GPRESSURE: 44099000 -19.7643 -602.852 84.7791 -476.928 -460.163 -106.411 -252.503 -200.345 298.517 PRESSAVG: 44099000 -49.9704 30.6759 22.2768 30.6759 6.87919 52.521 22.2768 52.521 1.97516 GPRESSAVG: 44099000 -51.2066 31.8098 21.1952 30.5132 6.14598 53.0488 24.0637 52.4464 3.4296 TIMING: 44099000 CPU: 26318.4, 0.00892155/step Wall: 26318.4, 0.00892155/step, 14.6239 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44099000 1829.1753 10409.9279 6894.9829 89.7832 -67740.1706 -694.9214 0.0000 0.0000 22000.4029 -27210.8197 310.8988 -49211.2227 -27043.3341 310.8475 -61.4491 -60.4702 311953.5897 -13.7054 -13.8770 PRESSURE: 44099500 -236.685 -262.937 -213.195 -262.937 415.155 -106.607 -213.195 -106.607 466.067 GPRESSURE: 44099500 -251.269 -480.721 -77.1057 -221.771 489.931 -198.565 -335.359 -135.723 410.528 PRESSAVG: 44099500 -16.2498 -29.3691 2.00155 -29.3691 38.994 -12.4324 2.00155 -12.4324 -20.3636 GPRESSAVG: 44099500 -16.2395 -29.9304 1.16692 -29.8874 39.1107 -13.2338 2.93598 -14.557 -20.8691 TIMING: 44099500 CPU: 26322.9, 0.00889831/step Wall: 26322.9, 0.00889831/step, 14.5846 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44099500 1879.1407 10374.1800 6809.9346 89.2166 -67502.9841 -657.9434 0.0000 0.0000 22099.8085 -26908.6472 312.3036 -49008.4557 -26737.6427 311.5465 214.8460 216.3969 311310.1715 0.7935 0.6673 LDB: ============= START OF LOAD BALANCING ============== 26326.6 LDB: ============== END OF LOAD BALANCING =============== 26326.6 LDB: =============== DONE WITH MIGRATION ================ 26326.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26327 LDB: Largest compute 98 load 0.036768 is 12.2% of average load 0.301470 LDB: Average compute 0.011374 is 3.8% of average load 0.301470 LDB: TIME 26327 LOAD: AVG 0.30147 MAX 0.326198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26327 LOAD: AVG 0.30147 MAX 0.326198 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26327 LOAD: AVG 0.30147 MAX 0.318717 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26327 LDB: =============== DONE WITH MIGRATION ================ 26327 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44100000 WRITING COORDINATES TO RESTART FILE AT STEP 44100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44100000 -200.589 253.351 -138.567 253.351 291.049 -468.002 -138.567 -468.002 261.444 GPRESSURE: 44100000 -28.7637 118.761 -244.057 138.855 187.144 -406.879 -101.318 -186.203 280.187 PRESSAVG: 44100000 -14.403 -39.5719 -28.0342 -39.5719 35.8392 -57.8818 -28.0342 -57.8818 -0.0356737 GPRESSAVG: 44100000 -15.865 -39.4616 -29.0595 -38.9707 34.6623 -60.3688 -29.3529 -56.6889 1.01017 TIMING: 44100000 CPU: 26327.4, 0.00904312/step Wall: 26327.4, 0.00904312/step, 14.8207 hours remaining, 3732.339844 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: 44100000 1873.2696 10267.5948 6840.7504 91.9098 -67910.7179 -300.8951 0.0000 0.0000 21942.9362 -27195.1522 310.0867 -49138.0884 -27022.1682 311.1998 117.3015 146.1891 311625.5803 7.1335 6.6025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44100000 PRESSURE: 44100500 43.4729 56.4053 -55.2044 56.4053 268.874 220.875 -55.2044 220.875 287.247 GPRESSURE: 44100500 138.393 74.5075 -237.178 -202.322 372.386 253.368 -131.726 203.782 122.301 PRESSAVG: 44100500 42.7979 3.0737 51.2556 3.0737 14.1635 -72.2317 51.2556 -72.2317 12.5616 GPRESSAVG: 44100500 41.4273 2.34047 50.65 4.24761 14.7286 -73.8027 50.8527 -73.1325 14.6554 TIMING: 44100500 CPU: 26331.9, 0.00896174/step Wall: 26331.9, 0.00896174/step, 14.686 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44100500 1898.0625 10409.0978 6840.4158 86.1944 -67708.8320 -658.4691 0.0000 0.0000 21774.3868 -27359.1439 307.7049 -49133.5307 -27182.6678 309.9803 199.8644 211.0265 310723.9846 23.1743 23.6038 PRESSURE: 44101000 -231.758 135.988 -2.60928 135.988 -431.398 245.057 -2.60928 245.057 -413.942 GPRESSURE: 44101000 -146.344 288.304 -38.003 82.1564 -380.947 142.569 -117.067 296.204 -479.484 PRESSAVG: 44101000 -5.3792 -11.8793 44.6538 -11.8793 105.3 14.3585 44.6538 14.3585 13.397 GPRESSAVG: 44101000 -5.57665 -11.5515 46.4989 -13.4675 106.502 17.0188 46.2784 16.3606 12.1581 TIMING: 44101000 CPU: 26336.4, 0.00897258/step Wall: 26336.4, 0.00897258/step, 14.7026 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44101000 1879.1755 10324.5926 6881.5909 86.3367 -67740.5070 -817.3781 0.0000 0.0000 21980.3751 -27405.8144 310.6158 -49386.1894 -27233.3629 309.3468 -359.0324 -335.5918 309047.5527 37.7725 37.6944 LDB: ============= START OF LOAD BALANCING ============== 26341 LDB: ============== END OF LOAD BALANCING =============== 26341 LDB: =============== DONE WITH MIGRATION ================ 26341 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26341.4 LDB: Largest compute 2493 load 0.036393 is 12.1% of average load 0.300463 LDB: Average compute 0.011358 is 3.8% of average load 0.300463 LDB: TIME 26341.4 LOAD: AVG 0.300463 MAX 0.330014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26341.4 LOAD: AVG 0.300463 MAX 0.330014 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26341.4 LOAD: AVG 0.300463 MAX 0.317529 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26341.4 LDB: =============== DONE WITH MIGRATION ================ 26341.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44101500 330.826 95.4139 -145.111 95.4139 376.596 -79.0369 -145.111 -79.0369 -109.996 GPRESSURE: 44101500 180.497 207.609 6.08022 34.2204 368.25 -82.4124 -39.7147 12.8474 134.645 PRESSAVG: 44101500 3.48539 -36.945 0.354683 -36.945 4.41964 -93.1641 0.354683 -93.1641 -3.75074 GPRESSAVG: 44101500 5.57327 -34.929 1.42776 -36.8791 5.54316 -93.6137 -0.559471 -93.4516 -4.16291 TIMING: 44101500 CPU: 26340.9, 0.00902749/step Wall: 26340.9, 0.00902749/step, 14.7913 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44101500 1903.7168 10353.1272 6855.4067 78.1256 -67759.7356 -660.0060 0.0000 0.0000 22050.0125 -27179.3527 311.5999 -49229.3653 -27006.5582 310.1351 199.1418 227.7972 310673.5163 1.3848 2.3178 PRESSURE: 44102000 -0.62448 -341.684 420.344 -341.684 -176.488 244.292 420.344 244.292 -471.564 GPRESSURE: 44102000 -136.362 -187.09 350.119 -326.89 -136.162 208.225 425.455 318.756 -380.015 PRESSAVG: 44102000 -22.501 -76.01 -0.081836 -76.01 39.2633 -27.9068 -0.0818359 -27.9068 17.1854 GPRESSAVG: 44102000 -22.2091 -77.1841 -1.01126 -74.4393 39.6981 -28.219 0.879083 -27.2195 16.4891 TIMING: 44102000 CPU: 26345.4, 0.00893755/step Wall: 26345.4, 0.00893755/step, 14.6427 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44102000 1899.5519 10307.3226 6880.2619 82.7743 -67609.8650 -600.7332 0.0000 0.0000 21928.2105 -27112.4772 309.8786 -49040.6877 -26946.7566 310.8593 -216.2255 -217.5130 311519.9111 11.3159 11.3260 PRESSURE: 44102500 -631.072 -83.2283 27.4501 -83.2283 39.4 355.789 27.4501 355.789 163.491 GPRESSURE: 44102500 -502.149 -13.6201 -15.0239 -191.757 71.6913 190.311 91.4673 371.035 104.864 PRESSAVG: 44102500 -18.8032 -40.1465 -15.7699 -40.1465 1.3363 38.0519 -15.7699 38.0519 -7.94515 GPRESSAVG: 44102500 -18.0522 -41.2743 -16.5112 -41.3725 0.143885 39.1078 -14.0141 37.7188 -7.87373 TIMING: 44102500 CPU: 26349.8, 0.00894304/step Wall: 26349.8, 0.00894304/step, 14.6504 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44102500 1924.4241 10399.6636 6850.1576 80.0599 -67545.5561 -728.2039 0.0000 0.0000 22142.3213 -26877.1335 312.9043 -49019.4548 -26698.6169 310.4577 -142.7271 -108.5310 312047.5150 -8.4707 -8.5940 LDB: ============= START OF LOAD BALANCING ============== 26355.4 LDB: ============== END OF LOAD BALANCING =============== 26355.4 LDB: =============== DONE WITH MIGRATION ================ 26355.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26355.7 LDB: Largest compute 2451 load 0.036677 is 12.2% of average load 0.300379 LDB: Average compute 0.011312 is 3.8% of average load 0.300379 LDB: TIME 26355.7 LOAD: AVG 0.300379 MAX 0.327127 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26355.7 LOAD: AVG 0.300379 MAX 0.327127 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26355.7 LOAD: AVG 0.300379 MAX 0.318371 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26355.7 LDB: =============== DONE WITH MIGRATION ================ 26355.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44103000 -1005.08 -318.793 -262.644 -318.793 119.155 -148.11 -262.644 -148.11 -265.07 GPRESSURE: 44103000 -903.732 -434.364 -214.428 -253.736 143.701 105.796 -323.22 33.805 -314.056 PRESSAVG: 44103000 59.6836 -11.4899 -58.1986 -11.4899 23.8048 60.2262 -58.1986 60.2262 12.8374 GPRESSAVG: 44103000 61.2758 -11.1274 -56.3314 -11.0213 22.7008 59.2855 -62.6447 59.3282 13.747 TIMING: 44103000 CPU: 26354.3, 0.0090188/step Wall: 26354.3, 0.0090188/step, 14.7733 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44103000 1921.9979 10402.8571 6792.6838 82.0801 -67586.1271 -605.1749 0.0000 0.0000 21986.0909 -27005.5923 310.6966 -48991.6831 -26832.7687 311.6159 -383.6636 -358.0291 312821.2257 32.1086 32.5745 PRESSURE: 44103500 193.522 195.527 50.0687 195.527 -401.176 -82.7268 50.0687 -82.7268 -325.016 GPRESSURE: 44103500 116.199 113.78 1.0561 252.982 -377.571 93.9807 43.2205 -73.4058 -249.624 PRESSAVG: 44103500 -48.3069 -8.76925 -8.02187 -8.76925 23.8056 58.7133 -8.02187 58.7133 -24.5708 GPRESSAVG: 44103500 -48.7349 -8.8363 -9.91642 -7.49409 23.4823 58.7628 -6.31325 60.3511 -23.9549 TIMING: 44103500 CPU: 26358.8, 0.00886305/step Wall: 26358.8, 0.00886305/step, 14.5169 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44103500 1804.3407 10214.1542 6853.7024 84.7653 -67379.2311 -753.4642 0.0000 0.0000 21864.4422 -27311.2905 308.9775 -49175.7327 -27132.1176 310.4268 -177.5568 -170.3319 312390.3509 -16.3574 -16.4025 PRESSURE: 44104000 267.265 315.672 22.1088 315.672 -254.11 -126.711 22.1088 -126.711 456.453 GPRESSURE: 44104000 284.339 137.594 -14.857 482.219 -173.219 -252.723 111.662 -43.4106 357.518 PRESSAVG: 44104000 0.135836 4.83092 -6.32311 4.83092 50.686 -35.1587 -6.32311 -35.1587 22.4086 GPRESSAVG: 44104000 -1.41613 2.60378 -6.86169 6.33724 48.4883 -34.8415 -7.40998 -35.2796 25.1581 TIMING: 44104000 CPU: 26363.2, 0.00889323/step Wall: 26363.2, 0.00889323/step, 14.5651 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44104000 1844.9555 10328.1987 6847.7584 82.9979 -67763.3192 -488.6476 0.0000 0.0000 21996.8951 -27151.1613 310.8492 -49148.0563 -26986.0366 310.1942 156.5360 156.2127 310410.6917 24.4102 24.0767 PRESSURE: 44104500 -193.911 -484.05 -303.584 -484.05 417.849 -113.537 -303.584 -113.537 -8.37325 GPRESSURE: 44104500 -219.651 -665.655 -199.266 -302.241 327.288 -347.752 -372.058 -15.2898 111.304 PRESSAVG: 44104500 -59.6766 31.1285 58.6739 31.1285 13.426 -18.304 58.6739 -18.304 56.057 GPRESSAVG: 44104500 -60.6146 32.2255 58.8484 31.2817 13.5472 -18.9282 59.255 -19.4843 55.5525 TIMING: 44104500 CPU: 26367.7, 0.00895965/step Wall: 26367.7, 0.00895965/step, 14.6727 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44104500 1864.6695 10397.5965 6788.0158 82.7353 -67664.6294 -599.7494 0.0000 0.0000 22054.0114 -27077.3503 311.6564 -49131.3617 -26898.3474 311.1524 71.8548 72.9804 312026.2640 3.2688 2.8284 LDB: ============= START OF LOAD BALANCING ============== 26369.6 LDB: ============== END OF LOAD BALANCING =============== 26369.6 LDB: =============== DONE WITH MIGRATION ================ 26369.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26370 LDB: Largest compute 2912 load 0.034879 is 11.6% of average load 0.300239 LDB: Average compute 0.011332 is 3.8% of average load 0.300239 LDB: TIME 26370 LOAD: AVG 0.300239 MAX 0.327701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26370 LOAD: AVG 0.300239 MAX 0.327701 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26370 LOAD: AVG 0.300239 MAX 0.317849 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26370 LDB: =============== DONE WITH MIGRATION ================ 26370 Info: useSync: 1 useProxySync: 0 PRESSURE: 44105000 -204.754 348.007 -315.365 348.007 32.7888 95.2572 -315.365 95.2572 51.8596 GPRESSURE: 44105000 -143.958 510.578 -352.06 40.0326 23.3545 -163.431 -214.651 166.004 93.7475 PRESSAVG: 44105000 -30.955 -38.1118 17.1546 -38.1118 57.8954 10.2902 17.1546 10.2902 23.166 GPRESSAVG: 44105000 -32.2828 -37.7864 15.6612 -37.0163 56.4267 8.44605 17.4125 9.85148 24.8439 TIMING: 44105000 CPU: 26372.2, 0.00897556/step Wall: 26372.2, 0.00897556/step, 14.6975 hours remaining, 3732.339844 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: 44105000 1901.2363 10326.4617 6843.1384 91.8296 -67978.0086 -428.3127 0.0000 0.0000 22079.7172 -27163.9381 312.0196 -49243.6553 -26986.4815 310.4152 -40.0352 -8.9519 311077.8644 16.7021 16.3293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44105000 WRITING COORDINATES TO DCD FILE AT STEP 44105000 WRITING COORDINATES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44105500 -48.8493 481.442 8.04514 481.442 266.356 -176.476 8.04514 -176.476 -464.853 GPRESSURE: 44105500 -96.6472 330.133 -151.866 349.79 268.428 -236.056 -98.9478 -301.728 -425.326 PRESSAVG: 44105500 -61.9301 -13.3247 24.2702 -13.3247 71.5861 -10.7994 24.2702 -10.7994 -28.2594 GPRESSAVG: 44105500 -61.8138 -13.9476 21.9429 -11.4483 71.6229 -10.2489 23.0715 -10.9077 -28.1043 TIMING: 44105500 CPU: 26376.7, 0.00897423/step Wall: 26376.7, 0.00897423/step, 14.6941 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44105500 1876.1283 10215.3238 6835.9652 89.8481 -67624.5840 -670.7572 0.0000 0.0000 21879.1186 -27398.9572 309.1849 -49278.0759 -27222.7382 309.7404 -82.4488 -84.5151 311042.3976 -6.2011 -6.0984 PRESSURE: 44106000 -279.832 260.431 123.21 260.431 -378.765 554.283 123.21 554.283 161.737 GPRESSURE: 44106000 -306.676 256.56 154.108 89.6423 -339.993 645.52 44.9549 186.012 226.656 PRESSAVG: 44106000 -67.2585 -18.3766 70.5408 -18.3766 -8.9704 41.2267 70.5408 41.2267 23.9396 GPRESSAVG: 44106000 -67.3248 -17.4706 71.689 -18.5618 -8.51676 43.1917 71.3026 41.0954 24.2267 TIMING: 44106000 CPU: 26381.2, 0.00895948/step Wall: 26381.2, 0.00895948/step, 14.6687 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44106000 1881.8942 10312.2131 6844.5934 79.1905 -67726.6365 -687.8913 0.0000 0.0000 22004.0473 -27292.5894 310.9503 -49296.6367 -27118.3573 308.8989 -165.6200 -140.0044 310878.8580 -17.4298 -17.2049 LDB: ============= START OF LOAD BALANCING ============== 26384 LDB: ============== END OF LOAD BALANCING =============== 26384 LDB: =============== DONE WITH MIGRATION ================ 26384 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26384.4 LDB: Largest compute 2492 load 0.038563 is 12.8% of average load 0.300674 LDB: Average compute 0.011370 is 3.8% of average load 0.300674 LDB: TIME 26384.4 LOAD: AVG 0.300674 MAX 0.323584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26384.4 LOAD: AVG 0.300674 MAX 0.323584 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26384.4 LOAD: AVG 0.300674 MAX 0.318119 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26384.4 LDB: =============== DONE WITH MIGRATION ================ 26384.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44106500 824.146 -243.761 34.6093 -243.761 139.454 -8.377 34.6093 -8.377 -43.9142 GPRESSURE: 44106500 836.686 5.95994 33.2801 -465.759 191.416 63.3844 -23.0787 211.75 14.5672 PRESSAVG: 44106500 -53.9205 -14.4425 40.2631 -14.4425 112.623 -1.55182 40.2631 -1.55182 -12.9037 GPRESSAVG: 44106500 -53.5867 -14.5912 41.2037 -17.0112 112.238 -0.375261 36.3333 -1.06618 -11.9176 TIMING: 44106500 CPU: 26385.6, 0.00895099/step Wall: 26385.6, 0.00895099/step, 14.6535 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44106500 1934.5454 10253.3544 6824.8466 72.8400 -68028.9238 -437.8763 0.0000 0.0000 22181.8743 -27199.3394 313.4633 -49381.2138 -27021.4979 309.8985 306.5619 347.5564 309984.3359 15.2661 15.5778 PRESSURE: 44107000 -211.48 171.493 -21.0182 171.493 637.664 432.923 -21.0182 432.923 414.632 GPRESSURE: 44107000 -86.7684 138.822 -36.6209 -9.51188 641.961 502.515 10.3831 305.297 333.443 PRESSAVG: 44107000 -96.1639 -43.5929 -3.55695 -43.5929 68.6224 -20.8608 -3.55694 -20.8608 0.328392 GPRESSAVG: 44107000 -95.1701 -45.3118 -3.55617 -41.1137 67.5151 -21.9277 -2.58108 -20.27 -0.498546 TIMING: 44107000 CPU: 26390.1, 0.00894915/step Wall: 26390.1, 0.00894915/step, 14.6493 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44107000 1901.1016 10321.4129 6829.5613 90.7303 -67769.2541 -579.3974 0.0000 0.0000 22042.0092 -27163.8362 311.4868 -49205.8454 -26998.4041 310.0873 280.2721 296.2117 310342.3579 -9.0710 -9.3845 PRESSURE: 44107500 317.466 -371.578 190.051 -371.578 -300.289 89.6557 190.051 89.6557 193.504 GPRESSURE: 44107500 288.942 -262.962 66.7974 -291.801 -168.02 119.742 136.818 19.2592 168.101 PRESSAVG: 44107500 -75.5828 -79.6525 20.3249 -79.6525 92.3828 -40.1756 20.3249 -40.1756 32.2113 GPRESSAVG: 44107500 -76.0828 -78.2705 17.8987 -80.2996 94.7156 -40.1811 18.6477 -40.9026 31.7801 TIMING: 44107500 CPU: 26394.6, 0.00890148/step Wall: 26394.6, 0.00890149/step, 14.57 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44107500 1896.4868 10262.4119 6807.4001 85.6254 -67129.8310 -835.9766 0.0000 0.0000 21890.3726 -27023.5109 309.3439 -48913.8835 -26851.4917 311.3483 70.2272 96.3409 312244.7202 16.3371 16.8043 LDB: ============= START OF LOAD BALANCING ============== 26398.3 LDB: ============== END OF LOAD BALANCING =============== 26398.3 LDB: =============== DONE WITH MIGRATION ================ 26398.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26398.6 LDB: Largest compute 83 load 0.037927 is 12.6% of average load 0.301091 LDB: Average compute 0.011384 is 3.8% of average load 0.301091 LDB: TIME 26398.7 LOAD: AVG 0.301091 MAX 0.322437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26398.7 LOAD: AVG 0.301091 MAX 0.322437 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26398.7 LOAD: AVG 0.301091 MAX 0.319038 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26398.7 LDB: =============== DONE WITH MIGRATION ================ 26398.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44108000 -161.493 348.81 109.961 348.81 228.812 74.9142 109.961 74.9142 369.783 GPRESSURE: 44108000 -122.916 9.89142 252.39 320.694 322.579 51.2361 124.49 105.093 306.669 PRESSAVG: 44108000 -26.1933 6.9033 51.7028 6.9033 83.2297 17.949 51.7028 17.949 1.47248 GPRESSAVG: 44108000 -24.6061 5.31904 54.9277 7.97077 85.3823 18.2481 50.609 19.2615 0.0708887 TIMING: 44108000 CPU: 26399, 0.00897968/step Wall: 26399, 0.00897968/step, 14.6967 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44108000 1873.8247 10388.3229 6867.3077 89.2649 -67634.9054 -625.6947 0.0000 0.0000 21968.9948 -27072.8850 310.4550 -49041.8798 -26906.8558 310.9346 145.7008 168.7772 310027.1891 19.5030 20.2824 PRESSURE: 44108500 80.8238 -51.572 46.3295 -51.572 -85.4258 369.325 46.3295 369.325 132.375 GPRESSURE: 44108500 102.909 -47.5294 -62.7681 -226.345 -45.8393 115.352 -115.769 296.236 144.331 PRESSAVG: 44108500 -91.4271 -52.5547 21.8747 -52.5547 100.379 7.99676 21.8747 7.99676 -1.30554 GPRESSAVG: 44108500 -91.7538 -50.834 18.3533 -52.9658 99.8957 7.13722 23.5141 8.58417 -2.52365 TIMING: 44108500 CPU: 26403.5, 0.00898148/step Wall: 26403.5, 0.00898148/step, 14.6984 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44108500 1817.5913 10265.1956 6861.1051 81.3256 -67425.1508 -808.2053 0.0000 0.0000 22097.6166 -27110.5218 312.2726 -49208.1385 -26935.4149 310.6619 42.5911 67.1335 312269.6709 2.5487 1.8727 PRESSURE: 44109000 -25.7306 -226.305 127.75 -226.305 -642.772 2.00646 127.75 2.00646 360.806 GPRESSURE: 44109000 -211.84 -270.694 89.3915 -77.2794 -623.435 98.6026 34.0901 -236.71 596.585 PRESSAVG: 44109000 -11.8949 -22.295 12.0169 -22.295 59.0231 -16.981 12.0169 -16.981 -31.5721 GPRESSAVG: 44109000 -12.7505 -24.1284 12.4805 -19.8928 57.1113 -18.1951 12.1268 -17.3074 -30.2107 TIMING: 44109000 CPU: 26408, 0.0088886/step Wall: 26408, 0.0088886/step, 14.5452 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44109000 1847.8071 10202.4847 6829.5106 85.1431 -67311.0542 -765.0341 0.0000 0.0000 21988.4580 -27122.6848 310.7300 -49111.1428 -26942.6397 310.4740 -102.5656 -79.5634 313446.4130 5.1854 4.7167 LDB: ============= START OF LOAD BALANCING ============== 26412.6 LDB: ============== END OF LOAD BALANCING =============== 26412.6 LDB: =============== DONE WITH MIGRATION ================ 26412.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26413 LDB: Largest compute 2597 load 0.037905 is 12.7% of average load 0.299171 LDB: Average compute 0.011296 is 3.8% of average load 0.299171 LDB: TIME 26413 LOAD: AVG 0.299171 MAX 0.330326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26413 LOAD: AVG 0.299171 MAX 0.330326 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26413 LOAD: AVG 0.299171 MAX 0.316871 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26413 LDB: =============== DONE WITH MIGRATION ================ 26413 Info: useSync: 1 useProxySync: 0 PRESSURE: 44109500 -342.048 125.409 -2.58326 125.409 536.16 462.706 -2.58326 462.706 158.943 GPRESSURE: 44109500 -345.97 151.38 7.83876 162.672 391.254 287.854 156.734 335.747 358.49 PRESSAVG: 44109500 48.9457 -3.1803 62.0147 -3.1803 -32.7662 74.0658 62.0147 74.0658 0.317632 GPRESSAVG: 44109500 49.296 -5.01854 60.7466 -4.95126 -33.4642 74.7228 63.0563 75.4662 1.88967 TIMING: 44109500 CPU: 26412.5, 0.00898297/step Wall: 26412.5, 0.00898297/step, 14.6984 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44109500 1824.9781 10222.8595 6844.4153 87.0349 -67767.9400 -524.4393 0.0000 0.0000 22052.3528 -27260.7387 311.6329 -49313.0915 -27083.1264 309.8142 117.6849 134.5911 312279.3533 5.4991 5.9071 WRITING COORDINATES TO DCD FILE AT STEP 44110000 WRITING COORDINATES TO RESTART FILE AT STEP 44110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44110000 365.282 -315.781 203.197 -315.781 395.966 -154.287 203.197 -154.287 627.609 GPRESSURE: 44110000 319.506 -296.99 82.5617 -210.28 697.561 -270.137 256.336 19.1054 444.98 PRESSAVG: 44110000 4.3893 -37.3204 8.20123 -37.3204 -25.4978 3.34458 8.20123 3.34458 -18.3956 GPRESSAVG: 44110000 4.57831 -36.7886 8.25522 -38.9603 -24.8745 3.69069 6.91452 2.76443 -16.9235 TIMING: 44110000 CPU: 26417, 0.00898603/step Wall: 26417, 0.00898603/step, 14.7021 hours remaining, 3732.339844 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: 44110000 1889.0682 10175.0119 6831.3052 83.8286 -67627.4196 -585.0438 0.0000 0.0000 22006.7411 -27226.5084 310.9884 -49233.2495 -27053.1538 310.2337 462.9524 487.3491 311906.7336 -13.1680 -12.4066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44110000 PRESSURE: 44110500 44.0973 -38.6078 51.0251 -38.6078 -86.0826 99.9462 51.0251 99.9462 113.654 GPRESSURE: 44110500 28.3793 -130.063 208.46 1.47038 53.1117 145.626 -31.6468 187.513 29.6491 PRESSAVG: 44110500 -22.1013 10.028 11.894 10.028 41.1114 -4.44992 11.894 -4.44992 2.35882 GPRESSAVG: 44110500 -22.5407 8.41066 13.0843 9.60485 42.383 -4.17976 11.6849 -1.76911 2.6025 TIMING: 44110500 CPU: 26421.5, 0.00898199/step Wall: 26421.5, 0.00898199/step, 14.6943 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44110500 1903.0287 10304.5681 6785.9131 77.5640 -67529.7005 -637.8335 0.0000 0.0000 21803.9411 -27292.5189 308.1225 -49096.4600 -27125.5134 309.6346 23.8897 37.0467 311973.5876 7.1230 7.4816 LDB: ============= START OF LOAD BALANCING ============== 26427 LDB: ============== END OF LOAD BALANCING =============== 26427 LDB: =============== DONE WITH MIGRATION ================ 26427 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26427.3 LDB: Largest compute 2988 load 0.037614 is 12.5% of average load 0.299920 LDB: Average compute 0.011343 is 3.8% of average load 0.299920 LDB: TIME 26427.3 LOAD: AVG 0.29992 MAX 0.31966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26427.3 LOAD: AVG 0.29992 MAX 0.31966 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26427.3 LOAD: AVG 0.29992 MAX 0.317568 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26427.3 LDB: =============== DONE WITH MIGRATION ================ 26427.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44111000 -561.26 -207.075 508.318 -207.075 -79.1022 -50.6337 508.318 -50.6337 106.57 GPRESSURE: 44111000 -432.853 -228.392 472.31 -313.569 1.62814 -3.69062 459.085 54.519 -30.1224 PRESSAVG: 44111000 -92.2795 -34.736 73.6448 -34.736 61.9781 23.1016 73.6448 23.1016 5.64787 GPRESSAVG: 44111000 -93.1441 -33.5059 74.7997 -34.6202 61.5837 21.7832 73.3696 20.9757 6.76125 TIMING: 44111000 CPU: 26425.9, 0.0089345/step Wall: 26425.9, 0.0089345/step, 14.6154 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44111000 1918.6816 10356.8404 6872.2528 82.9787 -67772.0812 -636.9627 0.0000 0.0000 21991.0341 -27187.2563 310.7664 -49178.2904 -27018.5331 309.7462 -177.9307 -153.7824 311688.1735 -8.2179 -8.2664 PRESSURE: 44111500 350.422 -21.2094 -194.981 -21.2094 -317.984 -231.598 -194.981 -231.598 -85.4103 GPRESSURE: 44111500 175.525 -143.294 -235.837 25.2935 -59.6441 12.8335 -79.7088 -661.56 -155.313 PRESSAVG: 44111500 -96.2371 -34.6854 32.1616 -34.6854 87.1656 -57.9346 32.1616 -57.9346 -39.5043 GPRESSAVG: 44111500 -96.3385 -34.5393 31.843 -33.3002 85.9456 -58.0923 31.7415 -58.3504 -38.5285 TIMING: 44111500 CPU: 26430.4, 0.00894749/step Wall: 26430.4, 0.00894749/step, 14.6354 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44111500 1887.9578 10466.7510 6770.7500 87.1913 -67635.3183 -485.7265 0.0000 0.0000 21771.1811 -27137.2137 307.6596 -48908.3948 -26966.8570 309.8960 -17.6575 -13.1442 312786.6027 -16.1919 -16.3071 PRESSURE: 44112000 -84.6221 28.4211 -117.479 28.4211 189.863 -26.3833 -117.479 -26.3833 -435.558 GPRESSURE: 44112000 -104.117 -38.0591 -70.9526 55.7215 187.43 24.7936 -49.1156 26.4583 -391.251 PRESSAVG: 44112000 -39.9922 24.0794 -9.52328 24.0794 11.4419 31.1277 -9.52328 31.1277 -12.1183 GPRESSAVG: 44112000 -40.1264 26.3356 -9.99559 23.327 9.95135 30.8819 -10.9068 31.0823 -11.987 TIMING: 44112000 CPU: 26434.9, 0.00900676/step Wall: 26434.9, 0.00900676/step, 14.7311 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44112000 1848.0603 10215.4266 6823.9566 94.6984 -67648.5950 -669.7231 0.0000 0.0000 21977.3896 -27358.7866 310.5736 -49336.1762 -27174.7962 309.8081 -110.1055 -102.6463 312244.2064 -13.5562 -14.0540 PRESSURE: 44112500 370.102 -109.347 81.9171 -109.347 -132.821 366.629 81.9171 366.629 -168.57 GPRESSURE: 44112500 410.741 -19.6975 184.583 -214.576 -139.265 303.814 104.496 185.894 -202.975 PRESSAVG: 44112500 46.5478 2.49267 -34.7283 2.49267 -63.286 44.6431 -34.7283 44.6431 -12.9473 GPRESSAVG: 44112500 46.1435 2.88331 -35.7164 1.89796 -63.916 45.7225 -34.2768 45.5514 -13.5121 TIMING: 44112500 CPU: 26439.4, 0.00893566/step Wall: 26439.4, 0.00893566/step, 14.6135 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44112500 1853.4225 10465.4247 6855.0685 78.4080 -67512.6331 -709.6205 0.0000 0.0000 21918.9891 -27050.9408 309.7483 -48969.9300 -26880.4234 309.1716 22.9034 22.8339 311770.1929 -9.8952 -10.4282 LDB: ============= START OF LOAD BALANCING ============== 26441.3 LDB: ============== END OF LOAD BALANCING =============== 26441.3 LDB: =============== DONE WITH MIGRATION ================ 26441.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26441.7 LDB: Largest compute 2547 load 0.037241 is 12.4% of average load 0.300745 LDB: Average compute 0.011356 is 3.8% of average load 0.300745 LDB: TIME 26441.7 LOAD: AVG 0.300745 MAX 0.323844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26441.7 LOAD: AVG 0.300745 MAX 0.323844 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26441.7 LOAD: AVG 0.300745 MAX 0.318756 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26441.7 LDB: =============== DONE WITH MIGRATION ================ 26441.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44113000 -10.4764 200.153 -91.5958 200.153 -457.735 -113.719 -91.5958 -113.719 276.611 GPRESSURE: 44113000 -135.256 109.503 -243.42 97.1571 -171.165 -87.8014 73.8137 -67.642 119.197 PRESSAVG: 44113000 -4.99803 2.73217 15.9443 2.73217 -61.9445 -53.8018 15.9443 -53.8018 -8.26953 GPRESSAVG: 44113000 -4.87739 2.73451 16.1967 3.80125 -62.7791 -52.4441 17.7596 -54.9952 -8.54056 TIMING: 44113000 CPU: 26443.9, 0.00900489/step Wall: 26443.9, 0.00900489/step, 14.7255 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44113000 1938.2225 10327.6180 6849.1284 79.5132 -67718.5325 -450.0705 0.0000 0.0000 21968.6047 -27005.5162 310.4494 -48974.1209 -26830.3680 310.1279 -63.8665 -62.4081 311532.4759 -25.0707 -25.3990 PRESSURE: 44113500 26.5269 130.503 -291.175 130.503 242.906 48.8119 -291.175 48.8119 -285.47 GPRESSURE: 44113500 70.7895 -68.7777 -386.368 193.211 214.57 0.545033 -30.1168 62.4268 -271.087 PRESSAVG: 44113500 11.5948 22.827 37.5673 22.827 4.77294 26.7028 37.5673 26.7028 6.68638 GPRESSAVG: 44113500 12.0736 25.1952 37.0967 22.5787 3.21406 26.8031 37.4887 26.0728 7.14264 TIMING: 44113500 CPU: 26448.3, 0.00894087/step Wall: 26448.3, 0.00894087/step, 14.6196 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44113500 1903.4419 10225.0321 6820.9799 79.1036 -67637.8732 -607.2122 0.0000 0.0000 21933.7105 -27282.8174 309.9563 -49216.5279 -27121.3750 310.3414 -5.3456 4.7575 311863.9970 7.6847 7.4768 PRESSURE: 44114000 -353.363 79.344 89.7927 79.344 -533.759 -352.397 89.7927 -352.397 -68.8837 GPRESSURE: 44114000 -120.629 147.455 169.25 109.928 -479.647 -249.964 41.9338 -300.199 -345.911 PRESSAVG: 44114000 43.8922 -21.9295 85.009 -21.9295 -32.1484 6.05143 85.009 6.05143 -2.35983 GPRESSAVG: 44114000 43.5079 -21.6131 83.6031 -22.2806 -31.754 4.01892 84.0331 5.9246 -4.16471 TIMING: 44114000 CPU: 26452.8, 0.00900488/step Wall: 26452.8, 0.00900488/step, 14.723 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44114000 1894.5734 10240.5773 6805.2903 80.0876 -67668.2503 -696.8155 0.0000 0.0000 21902.6091 -27441.9282 309.5168 -49344.5373 -27269.3977 308.9324 -318.6686 -315.3954 311452.5752 3.1280 2.5297 LDB: ============= START OF LOAD BALANCING ============== 26455.7 LDB: ============== END OF LOAD BALANCING =============== 26455.7 LDB: =============== DONE WITH MIGRATION ================ 26455.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26456 LDB: Largest compute 280 load 0.039544 is 13.2% of average load 0.300070 LDB: Average compute 0.011316 is 3.8% of average load 0.300070 LDB: TIME 26456 LOAD: AVG 0.30007 MAX 0.326136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26456 LOAD: AVG 0.30007 MAX 0.326136 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26456.1 LOAD: AVG 0.30007 MAX 0.317927 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26456.1 LDB: =============== DONE WITH MIGRATION ================ 26456.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44114500 -257.5 -231.938 -45.2122 -231.938 93.3343 194.648 -45.2122 194.648 -200.336 GPRESSURE: 44114500 -202.404 -250.924 75.0979 -185.874 -8.71407 346.07 -109.216 182.549 -77.6532 PRESSAVG: 44114500 -12.6311 56.2359 -14.3866 56.2359 -67.3891 44.9358 -14.3866 44.9358 42.8359 GPRESSAVG: 44114500 -14.8495 53.3243 -16.1392 57.9504 -66.3318 44.3622 -12.3887 45.3295 42.5082 TIMING: 44114500 CPU: 26457.3, 0.00901842/step Wall: 26457.3, 0.00901841/step, 14.7439 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44114500 1911.3263 10365.3541 6830.3820 85.2646 -67713.4386 -505.2277 0.0000 0.0000 21861.8523 -27164.4869 308.9409 -49026.3392 -26993.8499 308.8438 -121.5005 -96.2572 311965.0764 -12.3948 -12.8910 WRITING COORDINATES TO DCD FILE AT STEP 44115000 WRITING COORDINATES TO RESTART FILE AT STEP 44115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44115000 155.643 277.724 220.691 277.724 -546.055 477.454 220.691 477.454 -169.286 GPRESSURE: 44115000 120.153 50.2268 1.50635 221.12 -467.431 497.65 348.967 265.78 -164.365 PRESSAVG: 44115000 -64.533 52.4512 7.07465 52.4512 26.6971 37.2289 7.07465 37.2289 -9.53999 GPRESSAVG: 44115000 -64.1189 52.9548 8.1536 51.754 27.6346 36.914 4.13472 37.0376 -10.0112 TIMING: 44115000 CPU: 26461.9, 0.00906981/step Wall: 26461.9, 0.00906981/step, 14.8266 hours remaining, 3732.339844 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: 44115000 1887.9842 10338.0512 6844.9330 87.8871 -67510.4132 -638.9896 0.0000 0.0000 21882.1965 -27108.3507 309.2284 -48990.5473 -26937.0280 311.0801 -186.5661 -170.5479 312710.1831 -15.7920 -15.4985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44115000 WRITING VELOCITIES TO RESTART FILE AT STEP 44115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44115500 411.564 411.818 299.664 411.818 745.913 -222.539 299.664 -222.539 643.714 GPRESSURE: 44115500 413.507 325.628 431.799 213.701 709.523 -287.406 497.123 -288.471 694.21 PRESSAVG: 44115500 10.9631 62.1758 13.9849 62.1758 -0.624013 21.6884 13.9849 21.6884 -13.62 GPRESSAVG: 44115500 11.0265 61.6236 14.3317 63.7372 1.17373 21.4305 15.7185 23.1976 -15.2119 TIMING: 44115500 CPU: 26466.4, 0.00897687/step Wall: 26466.4, 0.00897687/step, 14.6734 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44115500 1928.7662 10355.0848 6871.5202 92.8651 -68010.2111 -322.5221 0.0000 0.0000 21923.7993 -27160.6976 309.8163 -49084.4969 -26997.9413 310.2923 600.3968 605.7467 312016.1342 -1.0937 -1.0039 LDB: ============= START OF LOAD BALANCING ============== 26470.1 LDB: ============== END OF LOAD BALANCING =============== 26470.1 LDB: =============== DONE WITH MIGRATION ================ 26470.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26470.5 LDB: Largest compute 280 load 0.038852 is 12.9% of average load 0.300239 LDB: Average compute 0.011318 is 3.8% of average load 0.300239 LDB: TIME 26470.5 LOAD: AVG 0.300239 MAX 0.325128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26470.5 LOAD: AVG 0.300239 MAX 0.325128 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26470.5 LOAD: AVG 0.300239 MAX 0.318211 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26470.5 LDB: =============== DONE WITH MIGRATION ================ 26470.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44116000 -276.324 22.9746 -67.4641 22.9746 515.264 242.303 -67.4641 242.303 -549.754 GPRESSURE: 44116000 -288.321 -51.2571 1.52002 69.1073 423.474 339.317 31.7332 248.787 -435.463 PRESSAVG: 44116000 -24.1789 40.6403 59.5184 40.6403 14.5344 28.723 59.5184 28.723 10.5894 GPRESSAVG: 44116000 -24.7455 40.8376 60.0869 40.5083 14.2057 26.7246 60.4233 30.0024 9.43559 TIMING: 44116000 CPU: 26470.8, 0.00892679/step Wall: 26470.8, 0.00892679/step, 14.5903 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44116000 1854.6459 10243.3060 6863.9193 84.1159 -67815.3791 -518.4266 0.0000 0.0000 21748.7663 -27539.0522 307.3428 -49287.8185 -27362.2700 309.6811 -103.6046 -100.1037 312697.1832 0.3150 -0.3681 PRESSURE: 44116500 -233.599 163.544 -0.891066 163.544 79.5257 -272.436 -0.891066 -272.436 276.948 GPRESSURE: 44116500 -51.0596 3.28421 62.9899 232.095 113.338 -227.693 -205.141 -123.245 78.9453 PRESSAVG: 44116500 29.0734 -1.18156 -6.33233 -1.18156 8.71316 100.805 -6.33233 100.805 -25.4596 GPRESSAVG: 44116500 27.5673 -0.08724 -7.17295 -2.30891 10.3614 102.442 -7.92572 100.384 -25.0844 TIMING: 44116500 CPU: 26475.3, 0.0089028/step Wall: 26475.3, 0.0089028/step, 14.5499 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44116500 1924.9963 10420.2649 6882.5121 74.7143 -67461.3973 -737.9255 0.0000 0.0000 21863.7434 -27033.0916 308.9676 -48896.8351 -26861.7249 309.7133 40.9581 47.0748 311338.5303 4.1090 4.2814 PRESSURE: 44117000 -509.77 -85.3173 318.334 -85.3173 -207.787 59.5666 318.334 59.5666 -166.272 GPRESSURE: 44117000 -542.374 -69.751 306.935 -155.564 -188.073 -240.214 356.291 161.227 -40.0883 PRESSAVG: 44117000 -78.2457 -26.6385 50.4132 -26.6385 52.3511 -39.3962 50.4132 -39.3962 -22.0315 GPRESSAVG: 44117000 -75.7432 -28.1092 49.9613 -28.0237 53.4631 -39.3879 50.8317 -39.0185 -22.3237 TIMING: 44117000 CPU: 26479.8, 0.00901162/step Wall: 26479.8, 0.00901162/step, 14.7265 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44117000 1860.3801 10350.6145 6833.4441 79.3771 -67534.7337 -786.7711 0.0000 0.0000 21945.3967 -27252.2923 310.1215 -49197.6890 -27079.7970 309.9501 -294.6097 -256.8450 311813.8767 -15.9754 -14.8679 LDB: ============= START OF LOAD BALANCING ============== 26484.4 LDB: ============== END OF LOAD BALANCING =============== 26484.4 LDB: =============== DONE WITH MIGRATION ================ 26484.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26484.8 LDB: Largest compute 2512 load 0.036676 is 12.2% of average load 0.301638 LDB: Average compute 0.011360 is 3.8% of average load 0.301638 LDB: TIME 26484.8 LOAD: AVG 0.301638 MAX 0.323447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26484.8 LOAD: AVG 0.301638 MAX 0.323447 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26484.8 LOAD: AVG 0.301638 MAX 0.319063 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26484.8 LDB: =============== DONE WITH MIGRATION ================ 26484.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44117500 442.36 -75.5799 -229.562 -75.5799 145.466 -310.819 -229.562 -310.819 370.769 GPRESSURE: 44117500 393.07 -261.238 -303.679 130.758 186.899 -392.62 -105.777 -63.5714 443.834 PRESSAVG: 44117500 -30.3312 1.78274 -12.4087 1.78274 1.49295 1.20975 -12.4087 1.20975 -27.9003 GPRESSAVG: 44117500 -29.2297 1.05403 -11.6831 2.62208 0.296555 0.418036 -11.7917 1.23942 -27.507 TIMING: 44117500 CPU: 26484.3, 0.00899362/step Wall: 26484.3, 0.00899362/step, 14.6958 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44117500 1801.0732 10375.8544 6813.2335 80.8639 -67480.0648 -620.8963 0.0000 0.0000 21941.9136 -27088.0224 310.0723 -49029.9361 -26924.7336 309.8033 319.5315 341.2678 311945.6123 -18.9128 -18.8134 PRESSURE: 44118000 282.835 7.57383 -366.566 7.57383 -105.379 219.616 -366.566 219.616 -440.91 GPRESSURE: 44118000 310.83 72.6799 -510.328 89.2248 -168.392 278.42 -282.085 -5.06817 -360.638 PRESSAVG: 44118000 -75.1885 18.0956 12.7609 18.0956 34.4254 6.45348 12.7609 6.45348 0.493238 GPRESSAVG: 44118000 -75.0882 20.8812 13.2559 17.4101 35.1562 7.71873 12.6753 6.53249 0.100937 TIMING: 44118000 CPU: 26488.8, 0.00898292/step Wall: 26488.8, 0.00898292/step, 14.6771 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44118000 1879.3961 10333.3811 6841.9006 82.3647 -67539.0702 -557.5036 0.0000 0.0000 21951.9179 -27007.6134 310.2136 -48959.5313 -26841.1736 310.4457 -87.8182 -72.7335 312007.4964 -13.4233 -13.2770 PRESSURE: 44118500 27.6658 -265.615 -212.416 -265.615 123.531 279.974 -212.416 279.974 -11.2263 GPRESSURE: 44118500 -18.8685 -295.958 -190.676 -175.647 220.02 117.072 -276.984 120.654 65.8763 PRESSAVG: 44118500 -37.1163 25.6854 26.4084 25.6854 27.6732 35.9083 26.4084 35.9083 -19.1595 GPRESSAVG: 44118500 -36.3184 26.9541 24.9496 24.4401 28.4549 34.6459 26.5301 37.848 -20.626 TIMING: 44118500 CPU: 26493.3, 0.00894384/step Wall: 26493.3, 0.00894384/step, 14.612 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44118500 1897.2419 10231.8735 6847.0201 78.1452 -67647.3192 -529.1105 0.0000 0.0000 22095.3164 -27026.8326 312.2401 -49122.1490 -26852.5475 310.5452 46.6568 89.0092 311667.6696 -9.5342 -9.4965 LDB: ============= START OF LOAD BALANCING ============== 26498.8 LDB: ============== END OF LOAD BALANCING =============== 26498.8 LDB: =============== DONE WITH MIGRATION ================ 26498.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26499.1 LDB: Largest compute 1368 load 0.037361 is 12.5% of average load 0.299745 LDB: Average compute 0.011304 is 3.8% of average load 0.299745 LDB: TIME 26499.1 LOAD: AVG 0.299745 MAX 0.324206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26499.1 LOAD: AVG 0.299745 MAX 0.324206 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26499.1 LOAD: AVG 0.299745 MAX 0.316919 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26499.1 LDB: =============== DONE WITH MIGRATION ================ 26499.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44119000 -424.336 -35.2278 172.528 -35.2278 -15.041 4.32437 172.528 4.32437 -308.054 GPRESSURE: 44119000 -378.365 -54.6367 96.7262 45.2097 -3.27461 45.086 202.691 -72.8869 -276.772 PRESSAVG: 44119000 -12.0665 -51.4334 -28.1708 -51.4334 -7.9726 -73.4699 -28.1708 -73.4699 -28.8285 GPRESSAVG: 44119000 -12.4697 -50.4467 -24.8354 -50.751 -8.36794 -72.3237 -27.0598 -74.9745 -28.9849 TIMING: 44119000 CPU: 26497.7, 0.00897504/step Wall: 26497.7, 0.00897504/step, 14.6617 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44119000 1916.3960 10246.5431 6914.9357 87.9431 -67508.7385 -639.5915 0.0000 0.0000 21916.1314 -27066.3806 309.7079 -48982.5121 -26879.4436 310.5440 -249.1438 -219.4705 312341.5577 -16.2892 -16.6075 PRESSURE: 44119500 400.772 -167.988 -13.4731 -167.988 -177.86 33.0555 -13.4731 33.0555 72.2378 GPRESSURE: 44119500 331.289 135.887 -43.4855 -335.554 -11.0058 124.281 3.88855 -58.5353 16.6046 PRESSAVG: 44119500 -10.4326 -40.2698 -41.3094 -40.2698 -0.708724 -49.5706 -41.3094 -49.5706 -23.5766 GPRESSAVG: 44119500 -11.6579 -40.2786 -42.5241 -38.9843 -2.2171 -52.8111 -39.6543 -48.1121 -23.1994 TIMING: 44119500 CPU: 26502.2, 0.00889664/step Wall: 26502.2, 0.00889664/step, 14.5324 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44119500 1871.5922 10328.4064 6886.4349 83.1202 -67600.6628 -467.2624 0.0000 0.0000 21764.8238 -27133.5478 307.5697 -48898.3716 -26972.6436 309.9814 98.3832 112.2959 311443.6219 -11.5726 -12.3582 WRITING COORDINATES TO DCD FILE AT STEP 44120000 WRITING COORDINATES TO RESTART FILE AT STEP 44120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44120000 -510.371 -22.4253 -12.5916 -22.4253 -263.111 4.203 -12.5916 4.203 94.5711 GPRESSURE: 44120000 -520.217 84.4415 -64.8372 -31.2051 -75.2353 28.2466 34.0679 104.425 0.401276 PRESSAVG: 44120000 4.3407 -58.453 -37.1243 -58.453 9.05619 -18.0628 -37.1243 -18.0628 4.14726 GPRESSAVG: 44120000 3.0182 -57.9878 -37.6354 -57.4548 7.93005 -20.2863 -37.0343 -15.0101 5.06499 TIMING: 44120000 CPU: 26506.7, 0.00894539/step Wall: 26506.7, 0.00894539/step, 14.6108 hours remaining, 3732.339844 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: 44120000 1948.3866 10386.4592 6864.3426 87.9750 -67623.3036 -420.9288 0.0000 0.0000 21916.3914 -26840.6777 309.7116 -48757.0691 -26680.4247 310.5764 -226.3036 -198.3505 311858.4097 5.8481 5.3377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44120000 PRESSURE: 44120500 -95.6518 236.654 171.126 236.654 -132.362 290.941 171.126 290.941 -583.262 GPRESSURE: 44120500 -89.5509 193.217 165.774 89.3424 98.3827 455.295 -101.876 163.397 -776.54 PRESSAVG: 44120500 -39.2184 -12.5258 -14.8361 -12.5258 68.662 -51.4825 -14.8361 -51.4825 13.5086 GPRESSAVG: 44120500 -39.3079 -12.7933 -15.9726 -13.3109 68.6575 -50.8854 -14.8419 -52.3667 13.2185 TIMING: 44120500 CPU: 26511.2, 0.00898359/step Wall: 26511.2, 0.00898359/step, 14.6719 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44120500 1902.5562 10456.7825 6902.7662 82.4187 -67304.0619 -804.6961 0.0000 0.0000 21917.4571 -26846.7773 309.7267 -48764.2344 -26670.4960 312.9976 -270.4255 -255.9025 311714.7233 14.3174 14.1894 LDB: ============= START OF LOAD BALANCING ============== 26513.1 LDB: ============== END OF LOAD BALANCING =============== 26513.1 LDB: =============== DONE WITH MIGRATION ================ 26513.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26513.5 LDB: Largest compute 100 load 0.036575 is 12.2% of average load 0.300463 LDB: Average compute 0.011355 is 3.8% of average load 0.300463 LDB: TIME 26513.5 LOAD: AVG 0.300463 MAX 0.320968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26513.5 LOAD: AVG 0.300463 MAX 0.320968 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26513.5 LOAD: AVG 0.300463 MAX 0.317724 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26513.5 LDB: =============== DONE WITH MIGRATION ================ 26513.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44121000 1.87625 -158.156 -318.169 -158.156 -302.182 389.801 -318.169 389.801 198.851 GPRESSURE: 44121000 -97.2176 -68.9355 -284.616 -183.293 -274.164 321.544 -285.704 362.884 307.373 PRESSAVG: 44121000 -60.5117 -17.4417 -21.7419 -17.4417 46.1727 15.3742 -21.7419 15.3742 -13.9076 GPRESSAVG: 44121000 -58.9026 -15.7867 -22.527 -17.8336 44.7735 13.5591 -20.1542 16.7917 -12.9672 TIMING: 44121000 CPU: 26515.6, 0.00891065/step Wall: 26515.6, 0.00891065/step, 14.5516 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44121000 1913.0187 10399.9418 6853.9211 86.9542 -67832.3534 -631.9675 0.0000 0.0000 21845.3488 -27365.1362 308.7077 -49210.4850 -27187.6438 310.7703 -33.8185 -21.3362 311257.4519 -9.4155 -9.0321 PRESSURE: 44121500 796.235 237.037 -149.504 237.037 -97.148 363.44 -149.504 363.44 177.592 GPRESSURE: 44121500 821.57 147.674 -214.704 214.841 -51.5852 229.564 -180.676 261.93 149.709 PRESSAVG: 44121500 22.8804 -39.8154 -51.887 -39.8154 -42.6346 -50.3429 -51.887 -50.3429 -24.7472 GPRESSAVG: 44121500 21.3787 -41.596 -52.1053 -40.4848 -42.1716 -49.0728 -48.1032 -48.8191 -24.1038 TIMING: 44121500 CPU: 26520, 0.00887769/step Wall: 26520, 0.00887769/step, 14.4965 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44121500 1896.9629 10362.4819 6884.4375 80.3218 -68046.6893 -524.8555 0.0000 0.0000 21798.8393 -27548.5014 308.0504 -49347.3408 -27381.5546 308.7211 292.2264 306.5648 310009.8544 -14.8338 -14.9656 PRESSURE: 44122000 -743.491 -207 287.462 -207 -6.98271 -101.389 287.462 -101.389 -346.295 GPRESSURE: 44122000 -616.823 223.884 129.446 -49.7493 -105.499 -93.8461 240.803 -231.709 -317.548 PRESSAVG: 44122000 43.8026 -85.9644 30.3572 -85.9644 -24.1736 2.30026 30.3572 2.30026 -2.30019 GPRESSAVG: 44122000 43.4066 -84.3542 28.9301 -89.348 -23.9239 2.21697 29.4863 1.30357 -2.9354 TIMING: 44122000 CPU: 26524.5, 0.00890518/step Wall: 26524.5, 0.00890518/step, 14.5402 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44122000 1946.8302 10335.7962 6886.5795 79.7540 -67897.5381 -622.6010 0.0000 0.0000 21909.3284 -27361.8508 309.6118 -49271.1791 -27194.1309 309.7544 -365.5896 -346.6234 310500.2385 5.7763 5.5157 LDB: ============= START OF LOAD BALANCING ============== 26527.3 LDB: ============== END OF LOAD BALANCING =============== 26527.3 LDB: =============== DONE WITH MIGRATION ================ 26527.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26527.7 LDB: Largest compute 280 load 0.036712 is 12.2% of average load 0.300283 LDB: Average compute 0.011342 is 3.8% of average load 0.300283 LDB: TIME 26527.7 LOAD: AVG 0.300283 MAX 0.323732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26527.7 LOAD: AVG 0.300283 MAX 0.323732 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26527.7 LOAD: AVG 0.300283 MAX 0.318247 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26527.7 LDB: =============== DONE WITH MIGRATION ================ 26527.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44122500 166.657 36.7137 -344.71 36.7137 104.967 -5.54183 -344.71 -5.54183 597.542 GPRESSURE: 44122500 177.464 -158.982 -423.475 97.2464 232.913 43.6036 -492.705 -113.068 518.072 PRESSAVG: 44122500 -11.4941 -24.1198 24.3883 -24.1198 36.6093 -39.4073 24.3883 -39.4073 35.8924 GPRESSAVG: 44122500 -10.1286 -24.7853 24.7359 -21.2667 35.7245 -37.9968 23.6234 -38.4541 36.9942 TIMING: 44122500 CPU: 26529, 0.00894897/step Wall: 26529, 0.00894897/step, 14.6104 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44122500 1837.9477 10325.0543 6854.3331 71.7877 -67913.6220 -420.9367 0.0000 0.0000 21917.3208 -27328.1150 309.7247 -49245.4359 -27160.3408 309.8778 289.7218 309.4831 310459.3838 20.3359 20.8634 PRESSURE: 44123000 526.602 -186.175 -267.353 -186.175 -315.689 -6.36535 -267.353 -6.36535 396.497 GPRESSURE: 44123000 679.74 27.5094 -397.245 -119.428 -247.98 28.279 -435.871 -52.0964 258.784 PRESSAVG: 44123000 -30.7801 -42.784 97.279 -42.784 -20.559 -59.2053 97.279 -59.2053 2.30963 GPRESSAVG: 44123000 -31.2492 -42.2362 96.8965 -44.6926 -20.9954 -59.9353 95.2194 -62.5959 2.25516 TIMING: 44123000 CPU: 26533.4, 0.00892566/step Wall: 26533.4, 0.00892566/step, 14.5711 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44123000 1869.9045 10413.4314 6860.0771 78.3685 -67932.5634 -471.5967 0.0000 0.0000 21870.9871 -27311.3915 309.0700 -49182.3787 -27149.3253 310.4450 202.4696 230.1811 311914.0780 -16.3431 -16.6632 PRESSURE: 44123500 153.674 43.642 -31.6731 43.642 -207.076 78.565 -31.6731 78.565 -270.77 GPRESSURE: 44123500 208.785 32.6733 -20.049 25.288 -229.433 30.2158 -10.8544 -149.555 -233.284 PRESSAVG: 44123500 -11.5125 -19.7221 46.8374 -19.7221 1.12847 -12.1315 46.8374 -12.1315 -4.99228 GPRESSAVG: 44123500 -10.4096 -20.7096 45.6152 -19.1934 0.85428 -13.7334 47.1241 -11.7643 -4.50569 TIMING: 44123500 CPU: 26537.9, 0.00890538/step Wall: 26537.9, 0.00890537/step, 14.5368 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44123500 1851.0584 10387.9302 6862.3838 84.7443 -67626.8126 -580.7055 0.0000 0.0000 21946.6692 -27074.7321 310.1395 -49021.4013 -26897.5002 310.3455 -108.0573 -84.6441 312938.2598 -5.1254 -4.6870 LDB: ============= START OF LOAD BALANCING ============== 26541.6 LDB: ============== END OF LOAD BALANCING =============== 26541.6 LDB: =============== DONE WITH MIGRATION ================ 26541.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26542 LDB: Largest compute 2510 load 0.038491 is 12.8% of average load 0.301528 LDB: Average compute 0.011331 is 3.8% of average load 0.301528 LDB: TIME 26542 LOAD: AVG 0.301528 MAX 0.329224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26542 LOAD: AVG 0.301528 MAX 0.329224 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26542 LOAD: AVG 0.301528 MAX 0.319181 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26542 LDB: =============== DONE WITH MIGRATION ================ 26542 Info: useSync: 1 useProxySync: 0 PRESSURE: 44124000 -144.909 -129.37 179.284 -129.37 300.912 -359.512 179.284 -359.512 384.772 GPRESSURE: 44124000 45.1672 -52.529 72.7528 -186.805 359.33 -179.564 15.9319 -238.42 201.152 PRESSAVG: 44124000 42.2082 -15.1355 51.737 -15.1355 -39.2688 -47.0003 51.737 -47.0003 0.475841 GPRESSAVG: 44124000 41.22 -14.0771 51.3997 -13.9635 -42.1054 -45.6924 54.588 -45.1263 0.213814 TIMING: 44124000 CPU: 26542.3, 0.0088935/step Wall: 26542.3, 0.0088935/step, 14.5162 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44124000 1857.8545 10284.6144 6831.1493 94.8417 -67786.5180 -583.5113 0.0000 0.0000 21909.9809 -27391.5885 309.6210 -49301.5694 -27222.4838 309.0493 180.2582 201.8831 311440.3827 1.1384 -0.2238 PRESSURE: 44124500 320.027 235.135 131.762 235.135 -215.371 160.244 131.762 160.244 16.5903 GPRESSURE: 44124500 329.41 152.761 61.6649 435.284 -90.0628 141.388 106.95 130.423 -101.85 PRESSAVG: 44124500 66.1154 -2.31235 32.2042 -2.31235 -13.4228 29.6748 32.2042 29.6748 8.60047 GPRESSAVG: 44124500 69.965 -1.20569 30.8006 -2.96138 -15.7091 28.499 29.897 28.8236 7.26555 TIMING: 44124500 CPU: 26546.8, 0.00892793/step Wall: 26546.8, 0.00892793/step, 14.5711 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44124500 1907.5769 10233.7004 6857.0672 79.6320 -67926.6519 -606.7999 0.0000 0.0000 21872.8374 -27582.6377 309.0961 -49455.4751 -27399.9377 308.0557 40.4154 45.8322 310683.8614 20.4310 20.5071 WRITING COORDINATES TO DCD FILE AT STEP 44125000 WRITING COORDINATES TO RESTART FILE AT STEP 44125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44125000 -83.1471 679.536 -17.6647 679.536 -89.1892 -162.229 -17.6647 -162.229 117.626 GPRESSURE: 44125000 -22.5008 744.666 117.727 636.118 13.1873 -76.851 -232.586 -248.038 -59.2633 PRESSAVG: 44125000 -36.442 -6.86242 78.6835 -6.86242 42.41 -38.0553 78.6835 -38.0553 -33.1533 GPRESSAVG: 44125000 -34.8536 -6.11147 77.0741 -5.11908 43.5603 -39.4428 80.3354 -34.5906 -33.6918 TIMING: 44125000 CPU: 26551.3, 0.0089582/step Wall: 26551.3, 0.0089582/step, 14.6193 hours remaining, 3732.339844 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: 44125000 1898.9478 10233.0930 6863.7170 89.1970 -67683.9015 -615.5758 0.0000 0.0000 21887.6559 -27326.8666 309.3055 -49214.5224 -27149.6758 309.4299 -18.2369 -22.8590 311232.5813 -9.0618 -8.3284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44125000 LDB: ============= START OF LOAD BALANCING ============== 26555.9 LDB: ============== END OF LOAD BALANCING =============== 26555.9 LDB: =============== DONE WITH MIGRATION ================ 26555.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26556.3 LDB: Largest compute 2919 load 0.037423 is 12.5% of average load 0.300412 LDB: Average compute 0.011344 is 3.8% of average load 0.300412 LDB: TIME 26556.3 LOAD: AVG 0.300412 MAX 0.324791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26556.3 LOAD: AVG 0.300412 MAX 0.324791 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26556.3 LOAD: AVG 0.300412 MAX 0.318343 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26556.3 LDB: =============== DONE WITH MIGRATION ================ 26556.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44125500 -445.878 25.7401 -340.728 25.7401 -189.57 -193.852 -340.728 -193.852 -510.525 GPRESSURE: 44125500 -495.733 -21.5159 -204.419 0.862789 -32.4712 -315.32 -159.026 116.218 -613.384 PRESSAVG: 44125500 -3.22057 12.148 20.5076 12.148 -17.8475 -20.5917 20.5076 -20.5917 13.9517 GPRESSAVG: 44125500 -4.32217 12.3075 21.5379 12.2662 -19.1686 -20.2775 20.9928 -20.5799 14.7486 TIMING: 44125500 CPU: 26555.8, 0.00897807/step Wall: 26555.8, 0.00897807/step, 14.6505 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44125500 1850.9020 10333.9470 6834.3303 95.8503 -67512.1756 -688.2626 0.0000 0.0000 21926.6884 -27158.7202 309.8571 -49085.4086 -26987.3573 309.3368 -381.9912 -380.5293 311695.2438 -2.3721 -2.9141 PRESSURE: 44126000 -89.5125 50.1568 -139.543 50.1568 -215.878 -121.93 -139.543 -121.93 169.192 GPRESSURE: 44126000 -111.221 3.12711 -139.652 175.09 -78.1142 -19.3887 -214.38 -87.5849 98.9224 PRESSAVG: 44126000 -71.592 -29.4312 9.23856 -29.4312 50.7861 -14.3886 9.23856 -14.3886 -28.9596 GPRESSAVG: 44126000 -72.2375 -30.292 10.3259 -29.8826 48.8226 -14.7131 8.57602 -16.005 -27.8454 TIMING: 44126000 CPU: 26560.2, 0.00885698/step Wall: 26560.2, 0.00885698/step, 14.4516 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44126000 1870.3680 10286.3093 6928.1785 87.2960 -67756.1876 -533.1178 0.0000 0.0000 21799.0106 -27318.1429 308.0528 -49117.1536 -27156.6605 310.3316 -45.3996 -30.1375 312571.3289 -16.5885 -17.0867 PRESSURE: 44126500 203.852 78.7178 -138.683 78.7178 -218.754 -156.435 -138.683 -156.435 -104.457 GPRESSURE: 44126500 296.493 30.8528 -210.095 41.0916 -235.791 -322.172 113.168 -185.866 -69.1573 PRESSAVG: 44126500 45.7242 31.002 32.5643 31.002 -45.7943 -12.3925 32.5643 -12.3925 17.9134 GPRESSAVG: 44126500 44.6328 29.8934 30.135 30.8578 -44.9527 -14.3737 32.7573 -12.2217 21.1271 TIMING: 44126500 CPU: 26564.6, 0.0088787/step Wall: 26564.6, 0.0088787/step, 14.4858 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44126500 1896.5981 10333.8697 6827.6670 82.2396 -68105.9904 -300.0583 0.0000 0.0000 21895.7300 -27369.9443 309.4196 -49265.6744 -27190.4307 309.5524 -39.7865 -2.8186 311558.6917 5.9478 6.9357 LDB: ============= START OF LOAD BALANCING ============== 26570.1 LDB: ============== END OF LOAD BALANCING =============== 26570.1 LDB: =============== DONE WITH MIGRATION ================ 26570.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26570.5 LDB: Largest compute 116 load 0.038437 is 12.8% of average load 0.301151 LDB: Average compute 0.011359 is 3.8% of average load 0.301151 LDB: TIME 26570.5 LOAD: AVG 0.301151 MAX 0.333718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26570.5 LOAD: AVG 0.301151 MAX 0.333718 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26570.5 LOAD: AVG 0.301151 MAX 0.319086 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26570.5 LDB: =============== DONE WITH MIGRATION ================ 26570.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44127000 174.4 -92.0588 -909.336 -92.0588 151.859 223.086 -909.336 223.086 -329.904 GPRESSURE: 44127000 340.957 -105.973 -886.105 -13.9862 38.9291 400.177 -711.31 118.113 -272.098 PRESSAVG: 44127000 -5.88219 -6.07066 22.8027 -6.07066 -17.3537 -7.08849 22.8027 -7.08849 14.8592 GPRESSAVG: 44127000 -6.45144 -5.62601 22.7696 -2.93217 -18.1798 -4.98001 23.6283 -6.06878 16.0241 TIMING: 44127000 CPU: 26569.1, 0.00889339/step Wall: 26569.1, 0.00889339/step, 14.5086 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44127000 1873.1127 10273.7132 6899.2288 92.3687 -67966.5521 -375.1027 0.0000 0.0000 22022.9784 -27180.2529 311.2178 -49203.2313 -27004.2380 310.0468 -1.2153 35.9292 311280.2903 -2.7922 -2.8691 PRESSURE: 44127500 348.055 273.833 -85.101 273.833 -356.046 262.323 -85.101 262.323 -292.493 GPRESSURE: 44127500 406.988 118.088 -99.3517 220.921 -341.488 110.352 36.8475 448.392 -347.313 PRESSAVG: 44127500 38.2441 27.4701 23.0927 27.4701 -55.0008 -50.1186 23.0927 -50.1186 -1.68949 GPRESSAVG: 44127500 39.2185 26.1517 22.3662 27.635 -55.2277 -49.9147 24.6328 -48.0962 -0.815668 TIMING: 44127500 CPU: 26573.6, 0.00893535/step Wall: 26573.6, 0.00893535/step, 14.5758 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44127500 1851.9428 10365.4033 6817.0505 81.8074 -67663.0079 -543.4670 0.0000 0.0000 21877.9897 -27212.2812 309.1689 -49090.2709 -27042.0634 309.3802 -100.1612 -93.9377 311155.4284 -6.1487 -5.6083 PRESSURE: 44128000 -210.7 100.171 397.836 100.171 293.962 144.291 397.836 144.291 -332.056 GPRESSURE: 44128000 -74.5327 110.987 240.075 72.7716 184.391 -88.1592 234.395 202.108 -260.127 PRESSAVG: 44128000 37.1371 -6.21213 29.6143 -6.21213 -20.4324 42.0984 29.6143 42.0984 -24.2514 GPRESSAVG: 44128000 37.725 -6.18189 29.0369 -8.01975 -20.1626 43.1547 26.4518 40.9762 -24.3799 TIMING: 44128000 CPU: 26578, 0.00897105/step Wall: 26578, 0.00897105/step, 14.6328 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44128000 1895.7669 10320.8030 6846.4389 81.2562 -67577.7447 -672.4883 0.0000 0.0000 21929.9549 -27176.0130 309.9033 -49105.9680 -27004.1116 310.3633 -82.9316 -50.0897 311710.1129 -2.5156 -2.2725 PRESSURE: 44128500 -389.838 81.769 -199.544 81.769 522.229 269.898 -199.544 269.898 312.312 GPRESSURE: 44128500 -367.876 39.3048 -384.295 8.42172 657.433 345.47 -256.919 285.749 307.083 PRESSAVG: 44128500 -20.4932 -29.3845 31.4305 -29.3845 -8.22507 -5.14913 31.4305 -5.14913 -3.24128 GPRESSAVG: 44128500 -21.5854 -29.5151 29.7409 -29.0879 -7.89056 -5.46081 34.6334 -4.85504 -2.69533 TIMING: 44128500 CPU: 26582.5, 0.00893207/step Wall: 26582.5, 0.00893207/step, 14.568 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44128500 1891.2929 10423.1488 6863.2905 81.5458 -67631.4709 -504.8026 0.0000 0.0000 22059.5833 -26817.4123 311.7351 -48876.9956 -26647.8506 311.9550 148.2339 198.8801 311626.0810 -10.6532 -10.7238 LDB: ============= START OF LOAD BALANCING ============== 26584.4 LDB: ============== END OF LOAD BALANCING =============== 26584.4 LDB: =============== DONE WITH MIGRATION ================ 26584.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26584.8 LDB: Largest compute 2520 load 0.037363 is 12.4% of average load 0.300580 LDB: Average compute 0.011322 is 3.8% of average load 0.300580 LDB: TIME 26584.8 LOAD: AVG 0.30058 MAX 0.324503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26584.8 LOAD: AVG 0.30058 MAX 0.324503 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26584.8 LOAD: AVG 0.30058 MAX 0.318282 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26584.8 LDB: =============== DONE WITH MIGRATION ================ 26584.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44129000 361.116 15.4677 274.557 15.4677 -276.371 2.3559 274.557 2.3559 -223.727 GPRESSURE: 44129000 295.145 -35.9438 281.682 14.5711 -241.388 189.563 272.036 17.1685 -85.1927 PRESSAVG: 44129000 -20.1537 -22.5895 18.0461 -22.5895 47.0269 6.46223 18.0461 6.46223 14.7233 GPRESSAVG: 44129000 -21.6575 -24.1488 19.3229 -22.1132 47.3712 7.70904 16.6543 6.64167 14.9791 TIMING: 44129000 CPU: 26587, 0.00897053/step Wall: 26587, 0.00897053/step, 14.6294 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44129000 1847.7507 10361.0129 6892.3515 76.1894 -67679.5712 -590.8785 0.0000 0.0000 21916.0107 -27177.1345 309.7062 -49093.1451 -27007.4481 310.8843 -46.3273 -10.4786 311544.3715 13.8655 13.5643 PRESSURE: 44129500 35.1225 93.9402 295.634 93.9402 -445.585 -102.459 295.634 -102.459 314.896 GPRESSURE: 44129500 -9.17246 142.247 286.858 142.137 -415.445 -68.1545 262.425 -183.451 309.25 PRESSAVG: 44129500 -30.6333 -57.1905 -17.0089 -57.1905 -21.2074 -7.49402 -17.0089 -7.49402 33.9041 GPRESSAVG: 44129500 -31.0271 -56.2455 -16.666 -55.7377 -19.9004 -9.42309 -15.7124 -6.8057 31.4894 TIMING: 44129500 CPU: 26591.5, 0.0089787/step Wall: 26591.5, 0.0089787/step, 14.6415 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44129500 1802.9338 10448.4539 6851.8376 80.4685 -67600.5258 -723.9587 0.0000 0.0000 21827.3448 -27313.4458 308.4532 -49140.7906 -27141.2933 310.2665 -31.8556 -38.4561 311103.9854 -5.9789 -6.4794 WRITING COORDINATES TO DCD FILE AT STEP 44130000 WRITING COORDINATES TO RESTART FILE AT STEP 44130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44130000 61.8727 337.942 337.789 337.942 -223.891 -97.3601 337.789 -97.3601 -4.55568 GPRESSURE: 44130000 1.99021 543.477 207.955 324.885 -255.813 48.0634 340.049 -298.71 162.833 PRESSAVG: 44130000 52.0449 -14.2203 -13.7199 -14.2203 2.23973 -17.7217 -13.7199 -17.7217 -20.2198 GPRESSAVG: 44130000 51.8121 -11.2496 -13.8791 -15.6375 -0.00668804 -18.6053 -15.1028 -17.5262 -19.7173 TIMING: 44130000 CPU: 26596, 0.00896412/step Wall: 26596, 0.00896412/step, 14.6165 hours remaining, 3732.339844 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: 44130000 1813.5399 10458.0403 6861.9771 79.6701 -67646.4954 -665.3780 0.0000 0.0000 22163.6525 -26934.9936 313.2058 -49098.6461 -26757.3864 311.4592 -55.5245 -30.3299 310912.7231 11.3549 10.6960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44130000 LDB: ============= START OF LOAD BALANCING ============== 26598.8 LDB: ============== END OF LOAD BALANCING =============== 26598.8 LDB: =============== DONE WITH MIGRATION ================ 26598.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26599.2 LDB: Largest compute 116 load 0.036432 is 12.1% of average load 0.300724 LDB: Average compute 0.011339 is 3.8% of average load 0.300724 LDB: TIME 26599.2 LOAD: AVG 0.300724 MAX 0.326908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26599.2 LOAD: AVG 0.300724 MAX 0.326908 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26599.2 LOAD: AVG 0.300724 MAX 0.318349 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26599.2 LDB: =============== DONE WITH MIGRATION ================ 26599.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44130500 -739.586 341.815 396.084 341.815 -223.224 222.526 396.084 222.526 181.231 GPRESSURE: 44130500 -678.094 8.75506 269.359 264.382 -147.31 152.992 431.795 195.653 129.957 PRESSAVG: 44130500 -45.5471 -24.839 24.2753 -24.839 82.6494 -4.89068 24.2753 -4.89068 27.1992 GPRESSAVG: 44130500 -44.2424 -27.6295 23.2345 -22.8645 81.9353 -3.04751 24.1851 -4.82656 28.1147 TIMING: 44130500 CPU: 26600.4, 0.00896773/step Wall: 26600.4, 0.00896773/step, 14.6211 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44130500 1816.2199 10343.7383 6886.3179 77.7806 -67480.8091 -859.7252 0.0000 0.0000 21915.0122 -27301.4655 309.6921 -49216.4777 -27125.1063 310.9694 -260.5265 -231.8157 310976.5252 21.4338 21.9359 PRESSURE: 44131000 -648.066 69.7116 222.284 69.7116 301.605 154.588 222.284 154.588 88.4779 GPRESSURE: 44131000 -532.163 -37.7838 265.345 135.753 290.322 266.377 202.409 207.799 44.1445 PRESSAVG: 44131000 -51.1022 -65.9986 42.926 -65.9986 30.3911 29.3677 42.926 29.3677 33.5925 GPRESSAVG: 44131000 -50.4793 -67.2678 42.1591 -67.6963 32.6946 30.3583 44.0867 30.2497 31.7945 TIMING: 44131000 CPU: 26605, 0.0090567/step Wall: 26605, 0.0090567/step, 14.7649 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44131000 1934.1004 10454.6096 6878.6642 76.8586 -67649.7684 -669.2760 0.0000 0.0000 21848.4139 -27126.3978 308.7510 -48974.8117 -26953.4306 310.6773 -85.9944 -65.8989 311995.8166 4.2938 4.6699 PRESSURE: 44131500 -72.073 -105.42 499.802 -105.42 -862.584 617.262 499.802 617.262 -379.168 GPRESSURE: 44131500 -142.788 92.2759 493.322 -132.339 -760.091 687.701 375.345 488.834 -386.177 PRESSAVG: 44131500 23.1363 24.0978 114.004 24.0978 13.714 82.7329 114.004 82.7329 11.9597 GPRESSAVG: 44131500 21.8328 25.9929 112.607 22.6301 12.6665 81.035 114.046 83.7066 13.7487 TIMING: 44131500 CPU: 26609.4, 0.00889319/step Wall: 26609.4, 0.00889319/step, 14.4971 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44131500 1862.9828 10292.5098 6849.0458 81.3954 -67603.0353 -653.3560 0.0000 0.0000 21992.3646 -27178.0927 310.7852 -49170.4574 -26994.6984 310.4606 -437.9418 -429.6853 311654.5016 16.2700 16.0826 LDB: ============= START OF LOAD BALANCING ============== 26613.1 LDB: ============== END OF LOAD BALANCING =============== 26613.1 LDB: =============== DONE WITH MIGRATION ================ 26613.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26613.5 LDB: Largest compute 101 load 0.038215 is 12.7% of average load 0.301823 LDB: Average compute 0.011370 is 3.8% of average load 0.301823 LDB: TIME 26613.5 LOAD: AVG 0.301823 MAX 0.325664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26613.5 LOAD: AVG 0.301823 MAX 0.325664 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26613.5 LOAD: AVG 0.301823 MAX 0.319495 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26613.5 LDB: =============== DONE WITH MIGRATION ================ 26613.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44132000 496.921 -453.822 -57.9583 -453.822 225.86 -134.268 -57.9583 -134.268 4.60154 GPRESSURE: 44132000 490.297 -396.502 -125.989 -342.412 226.399 -63.6974 -93.3532 133.38 76.2261 PRESSAVG: 44132000 16.0215 -6.07355 33.2833 -6.07355 -23.5655 46.2921 33.2833 46.2921 7.56908 GPRESSAVG: 44132000 13.5446 -8.85085 33.312 -6.29655 -23.9449 45.9493 34.9264 45.8982 5.89579 TIMING: 44132000 CPU: 26613.9, 0.00891641/step Wall: 26613.9, 0.00891641/step, 14.5338 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44132000 1828.9052 10273.3847 6823.8907 86.6068 -67528.4457 -805.6457 0.0000 0.0000 21796.1370 -27525.1670 308.0122 -49321.3040 -27355.0701 308.9739 242.4610 264.3073 310364.1836 0.0083 -1.5015 PRESSURE: 44132500 -683.495 -133.87 28.2374 -133.87 -641.688 140.455 28.2374 140.455 -740.209 GPRESSURE: 44132500 -634.228 -171.394 52.4852 -2.00511 -457.297 185.315 56.3329 62.6549 -933.497 PRESSAVG: 44132500 11.6383 39.8723 38.3304 39.8723 48.7705 3.90878 38.3304 3.90878 0.840396 GPRESSAVG: 44132500 12.411 40.7447 39.0277 38.2661 48.1685 3.27324 38.0128 7.03627 1.0009 TIMING: 44132500 CPU: 26618.4, 0.00895175/step Wall: 26618.4, 0.00895175/step, 14.5901 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44132500 1921.8799 10392.8732 6858.1473 86.0552 -67493.6126 -854.0597 0.0000 0.0000 21855.9088 -27232.8080 308.8569 -49088.7167 -27064.4325 309.7746 -688.4641 -675.0075 311442.2392 20.4164 20.5268 PRESSURE: 44133000 -147.618 -186.115 -42.7594 -186.115 18.1535 140.715 -42.7594 140.715 94.9832 GPRESSURE: 44133000 -214.246 84.4511 -253.688 -171.919 138.686 -100.55 -80.8205 116.737 9.03706 PRESSAVG: 44133000 29.6862 -2.52051 25.7104 -2.52051 -42.401 -2.65909 25.7104 -2.65909 -37.6947 GPRESSAVG: 44133000 30.2136 -1.19451 26.6481 -2.606 -43.7624 -1.95899 26.988 -1.73524 -38.5378 TIMING: 44133000 CPU: 26622.9, 0.00904097/step Wall: 26622.9, 0.00904097/step, 14.7343 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44133000 1888.8128 10362.1237 6855.8785 96.9340 -67613.5885 -840.6067 0.0000 0.0000 22129.5587 -27120.8874 312.7240 -49250.4461 -26943.6053 310.3369 -11.4939 -22.1744 311562.2495 -16.8032 -17.3622 LDB: ============= START OF LOAD BALANCING ============== 26627.5 LDB: ============== END OF LOAD BALANCING =============== 26627.5 LDB: =============== DONE WITH MIGRATION ================ 26627.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26627.9 LDB: Largest compute 101 load 0.037446 is 12.5% of average load 0.300772 LDB: Average compute 0.011337 is 3.8% of average load 0.300772 LDB: TIME 26627.9 LOAD: AVG 0.300772 MAX 0.323966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26627.9 LOAD: AVG 0.300772 MAX 0.323966 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26627.9 LOAD: AVG 0.300772 MAX 0.318706 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26627.9 LDB: =============== DONE WITH MIGRATION ================ 26627.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44133500 361.097 7.21585 324.703 7.21585 695.241 -322.577 324.703 -322.577 -263.505 GPRESSURE: 44133500 391.071 -268.59 275.955 187.903 589.875 -240.434 135.329 -330.228 -54.4349 PRESSAVG: 44133500 -45.3229 68.955 -31.6824 68.955 -9.55586 -11.5108 -31.6824 -11.5108 -28.6632 GPRESSAVG: 44133500 -45.1683 67.9835 -32.2517 72.1381 -10.2683 -10.3767 -32.7588 -13.243 -30.4912 TIMING: 44133500 CPU: 26627.4, 0.00901961/step Wall: 26627.4, 0.00901961/step, 14.6982 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44133500 1873.9616 10233.1790 6889.0506 87.0917 -67939.5421 -458.2076 0.0000 0.0000 22154.2196 -27160.2473 313.0725 -49314.4669 -26983.5179 310.9560 264.2776 308.8373 309785.1319 -27.8473 -28.6426 PRESSURE: 44134000 114.961 -261.331 -258.603 -261.331 374.798 -244.361 -258.603 -244.361 318.621 GPRESSURE: 44134000 337.159 -218.294 -257.597 -225.047 320.604 -190.745 -437.928 -211.68 302.068 PRESSAVG: 44134000 -53.3995 17.9214 -51.1162 17.9214 70.7768 46.3487 -51.1162 46.3487 10.9502 GPRESSAVG: 44134000 -52.3444 19.9561 -50.5837 18.1472 72.3446 48.2817 -51.9464 46.901 9.87598 TIMING: 44134000 CPU: 26631.9, 0.00899795/step Wall: 26631.9, 0.00899795/step, 14.6617 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44134000 1899.6544 10318.7136 6833.1144 76.0372 -67506.4247 -644.0757 0.0000 0.0000 22042.6230 -26980.3577 311.4954 -49022.9807 -26805.2994 310.8878 269.4601 319.9439 311603.4794 9.4425 9.9587 PRESSURE: 44134500 -22.4882 178.024 -45.3187 178.024 -286.367 -21.1542 -45.3187 -21.1542 356.165 GPRESSURE: 44134500 -72.4405 349.448 -9.36068 204.803 -226.157 147.993 -111.449 -235.146 393.704 PRESSAVG: 44134500 96.2165 18.1922 3.36343 18.1922 -46.9361 15.6398 3.36343 15.6398 9.91111 GPRESSAVG: 44134500 97.1514 17.3679 1.2358 17.0869 -46.9111 15.7625 4.76708 16.7628 9.80958 TIMING: 44134500 CPU: 26636.4, 0.00902921/step Wall: 26636.4, 0.00902921/step, 14.7113 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44134500 1911.0228 10229.7807 6893.4972 80.3700 -67825.6956 -593.7606 0.0000 0.0000 21923.2510 -27381.5346 309.8085 -49304.7855 -27204.5028 310.0665 15.7698 31.7023 310553.2371 19.7305 20.0166 LDB: ============= START OF LOAD BALANCING ============== 26642 LDB: ============== END OF LOAD BALANCING =============== 26642 LDB: =============== DONE WITH MIGRATION ================ 26642 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26642.3 LDB: Largest compute 116 load 0.038333 is 12.8% of average load 0.299958 LDB: Average compute 0.011348 is 3.8% of average load 0.299958 LDB: TIME 26642.3 LOAD: AVG 0.299958 MAX 0.320153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26642.3 LOAD: AVG 0.299958 MAX 0.320153 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26642.3 LOAD: AVG 0.299958 MAX 0.317137 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26642.3 LDB: =============== DONE WITH MIGRATION ================ 26642.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44135000 WRITING COORDINATES TO RESTART FILE AT STEP 44135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44135000 -198.679 -12.8733 51.8629 -12.8733 -39.889 -18.5622 51.8629 -18.5622 149.919 GPRESSURE: 44135000 -151.248 76.9377 -84.55 151.176 29.688 -69.359 291.798 200.317 99.6686 PRESSAVG: 44135000 -16.7875 -22.5066 -3.04236 -22.5066 -8.37935 -10.3706 -3.04236 -10.3706 -0.579615 GPRESSAVG: 44135000 -16.4632 -24.7916 -4.52777 -22.587 -7.84098 -9.06211 -3.36953 -9.87322 0.572 TIMING: 44135000 CPU: 26640.9, 0.00904577/step Wall: 26640.9, 0.00904577/step, 14.7371 hours remaining, 3732.339844 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: 44135000 1859.4829 10389.1012 6854.9986 67.6203 -68024.8872 -466.0441 0.0000 0.0000 21941.7568 -27377.9714 310.0700 -49319.7283 -27206.3568 309.4826 -29.5497 -7.2970 311566.6059 -8.5822 -7.9107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44135000 PRESSURE: 44135500 -445.508 -28.9155 13.4696 -28.9155 -105.159 -47.8586 13.4696 -47.8586 475.637 GPRESSURE: 44135500 -339.862 -160.123 -17.3944 -118.49 -63.8343 -46.9669 72.4916 -127.209 366.499 PRESSAVG: 44135500 20.6869 -19.3144 -22.8233 -19.3144 5.42645 -14.7278 -22.8233 -14.7278 -31.1399 GPRESSAVG: 44135500 20.4773 -17.2071 -21.9815 -21.7302 5.9444 -14.6621 -23.2954 -15.1274 -30.6898 TIMING: 44135500 CPU: 26645.4, 0.00889447/step Wall: 26645.4, 0.00889447/step, 14.4893 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44135500 1865.1388 10440.4097 6889.6550 71.8654 -67524.8692 -834.4371 0.0000 0.0000 21782.0333 -27310.2041 307.8129 -49092.2374 -27141.7595 309.9880 -25.0101 -12.3991 311606.2014 -1.6755 -1.4227 PRESSURE: 44136000 600.381 -293.712 27.3335 -293.712 -386.758 -236.986 27.3335 -236.986 -588.143 GPRESSURE: 44136000 430.465 -158.838 -81.973 -255.97 -322.924 -385.877 233.325 -76.8268 -332.057 PRESSAVG: 44136000 -63.4571 -20.4296 15.919 -20.4296 73.1728 38.7134 15.919 38.7134 -24.4531 GPRESSAVG: 44136000 -61.4535 -21.1804 16.607 -20.3555 77.1848 37.168 16.4314 38.3273 -26.4269 TIMING: 44136000 CPU: 26649.8, 0.00890333/step Wall: 26649.8, 0.00890333/step, 14.5025 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44136000 1858.9959 10258.6292 6886.6940 87.7170 -67460.3336 -747.2800 0.0000 0.0000 22061.9035 -27053.6740 311.7679 -49115.5775 -26885.3910 310.7238 -124.8399 -74.8388 311030.6856 -4.9125 -3.5652 PRESSURE: 44136500 11.4319 -307.295 151.013 -307.295 590.59 -401.312 151.013 -401.312 724.3 GPRESSURE: 44136500 228.064 -54.3039 -32.2189 -338.611 387.796 -295.334 164.603 -462.801 763.589 PRESSAVG: 44136500 4.22378 -12.6796 19.6038 -12.6796 -4.55689 -23.0659 19.6038 -23.0659 5.28094 GPRESSAVG: 44136500 6.61586 -14.0959 19.187 -11.4732 -5.50967 -23.649 19.8311 -23.3661 5.6336 TIMING: 44136500 CPU: 26654.3, 0.00891686/step Wall: 26654.3, 0.00891686/step, 14.5233 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44136500 1909.0132 10335.4527 6909.0440 77.5780 -67610.0987 -564.5412 0.0000 0.0000 21945.9237 -26997.6283 310.1289 -48943.5520 -26820.6414 311.4356 442.1073 459.8167 311340.3333 1.6493 2.2466 LDB: ============= START OF LOAD BALANCING ============== 26656.2 LDB: ============== END OF LOAD BALANCING =============== 26656.2 LDB: =============== DONE WITH MIGRATION ================ 26656.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26656.6 LDB: Largest compute 2520 load 0.039127 is 13.0% of average load 0.301242 LDB: Average compute 0.011364 is 3.8% of average load 0.301242 LDB: TIME 26656.6 LOAD: AVG 0.301242 MAX 0.325305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26656.6 LOAD: AVG 0.301242 MAX 0.325305 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26656.6 LOAD: AVG 0.301242 MAX 0.319271 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26656.6 LDB: =============== DONE WITH MIGRATION ================ 26656.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44137000 -80.6079 6.47892 320.005 6.47892 -542.804 130.592 320.005 130.592 -431.278 GPRESSURE: 44137000 56.528 -67.6988 214.767 118.22 -559.888 341.521 647.327 128.656 -523.372 PRESSAVG: 44137000 24.793 -60.633 33.6286 -60.633 -22.0371 -28.7743 33.6286 -28.7743 -9.20949 GPRESSAVG: 44137000 22.982 -61.0987 34.4182 -57.2576 -20.9516 -28.033 34.7947 -29.173 -10.5117 TIMING: 44137000 CPU: 26658.7, 0.0089377/step Wall: 26658.7, 0.0089377/step, 14.556 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44137000 1912.0825 10271.6954 6780.9696 85.6105 -67730.5112 -704.5899 0.0000 0.0000 22059.7501 -27324.9930 311.7375 -49384.7431 -27150.1454 310.9107 -351.5634 -342.2441 312151.8949 -2.1512 -2.8271 PRESSURE: 44137500 547.573 -169.049 -36.5704 -169.049 102.67 309.387 -36.5704 309.387 361.053 GPRESSURE: 44137500 651.802 77.4852 -85.5771 -12.0195 89.1026 384.098 -203.815 317.779 338.843 PRESSAVG: 44137500 -6.24695 -17.3254 10.502 -17.3254 -24.273 8.72437 10.502 8.72437 -11.6717 GPRESSAVG: 44137500 -7.19293 -18.9023 12.7924 -15.5821 -23.4906 7.52117 10.8525 9.34746 -10.1664 TIMING: 44137500 CPU: 26663.2, 0.00890372/step Wall: 26663.2, 0.00890372/step, 14.4995 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44137500 1916.4051 10468.1754 6827.3143 77.0298 -67881.8770 -589.8065 0.0000 0.0000 22072.1211 -27110.6377 311.9123 -49182.7588 -26938.4690 310.9255 337.0985 359.9158 310199.7055 -14.0639 -13.6167 PRESSURE: 44138000 -524.235 -336.43 -102.092 -336.43 -338.79 -44.3106 -102.092 -44.3106 -616.692 GPRESSURE: 44138000 -446.367 -349.161 -85.3691 -377.24 -295.682 88.3404 -3.69293 -120.692 -615.724 PRESSAVG: 44138000 55.6035 -7.16804 56.6469 -7.16804 -14.7814 -29.1254 56.6469 -29.1254 59.3898 GPRESSAVG: 44138000 54.4591 -7.55597 55.0337 -7.94464 -16.7747 -29.055 58.8743 -28.8989 59.9822 TIMING: 44138000 CPU: 26667.6, 0.00887455/step Wall: 26667.6, 0.00887455/step, 14.4507 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44138000 1903.3774 10472.5612 6825.9850 72.1998 -67642.4977 -751.6476 0.0000 0.0000 21902.0816 -27217.9404 309.5094 -49120.0220 -27040.0951 311.1551 -493.2389 -452.5911 310653.8525 33.4040 32.5555 LDB: ============= START OF LOAD BALANCING ============== 26670.5 LDB: ============== END OF LOAD BALANCING =============== 26670.5 LDB: =============== DONE WITH MIGRATION ================ 26670.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26670.8 LDB: Largest compute 2542 load 0.037319 is 12.4% of average load 0.300986 LDB: Average compute 0.011365 is 3.8% of average load 0.300986 LDB: TIME 26670.8 LOAD: AVG 0.300986 MAX 0.321568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26670.8 LOAD: AVG 0.300986 MAX 0.321568 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26670.8 LOAD: AVG 0.300986 MAX 0.318874 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26670.8 LDB: =============== DONE WITH MIGRATION ================ 26670.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44138500 -588.402 103.853 -391.787 103.853 -1044.38 17.3562 -391.787 17.3562 -606.323 GPRESSURE: 44138500 -709.392 52.0949 -382.294 123.624 -881.846 167.561 -514.341 -72.6609 -572.421 PRESSAVG: 44138500 36.5498 -9.54518 12.6483 -9.54518 -16.1821 -74.4027 12.6483 -74.4027 22.9907 GPRESSAVG: 44138500 36.1893 -10.1146 12.5891 -10.539 -15.724 -74.9811 12.9379 -75.0525 22.7384 TIMING: 44138500 CPU: 26672.1, 0.0089212/step Wall: 26672.1, 0.0089212/step, 14.5255 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44138500 1888.7064 10336.8763 6856.6261 103.6003 -67608.4888 -698.9561 0.0000 0.0000 21899.8856 -27221.7503 309.4783 -49121.6359 -27043.8749 310.1275 -746.3686 -721.2196 312230.4659 14.4528 14.4012 PRESSURE: 44139000 54.0899 -1.90148 145.227 -1.90148 27.3496 -149.16 145.227 -149.16 -278.861 GPRESSURE: 44139000 49.7467 37.8889 166.695 -65.0649 58.0166 -102.761 49.4656 -292.175 -215.773 PRESSAVG: 44139000 11.8529 -23.0033 -34.595 -23.0033 -19.4738 -147.173 -34.595 -147.173 6.16741 GPRESSAVG: 44139000 9.74843 -24.7364 -33.4591 -24.9151 -16.1178 -146.395 -34.9057 -146.357 8.7673 TIMING: 44139000 CPU: 26676.5, 0.00884608/step Wall: 26676.5, 0.00884608/step, 14.4019 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44139000 1848.0170 10391.8625 6913.1695 74.0441 -67436.9175 -649.6778 0.0000 0.0000 21950.0528 -26909.4494 310.1873 -48859.5023 -26731.9788 310.7116 -65.8070 -36.0034 312794.5717 -0.4845 0.7993 PRESSURE: 44139500 -239.913 40.8234 -50.6654 40.8234 163.944 344.61 -50.6654 344.61 -494.967 GPRESSURE: 44139500 -293.532 -175.407 -26.2005 134.713 211.823 222.063 112.797 371.915 -409.246 PRESSAVG: 44139500 42.8286 -68.6293 37.7246 -68.6293 -28.4179 -52.5859 37.7246 -52.5859 -34.1117 GPRESSAVG: 44139500 41.127 -67.701 36.2835 -66.8755 -29.3232 -51.66 38.8998 -52.7398 -34.6786 TIMING: 44139500 CPU: 26681, 0.00889934/step Wall: 26681, 0.00889934/step, 14.4874 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44139500 1843.6294 10353.8826 6917.0781 91.6708 -67479.8129 -783.6810 0.0000 0.0000 21970.7710 -27086.4619 310.4801 -49057.2330 -26914.8701 311.3005 -190.3120 -163.6517 310713.1342 -6.5670 -7.6249 LDB: ============= START OF LOAD BALANCING ============== 26684.7 LDB: ============== END OF LOAD BALANCING =============== 26684.7 LDB: =============== DONE WITH MIGRATION ================ 26684.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26685.1 LDB: Largest compute 280 load 0.037825 is 12.5% of average load 0.301982 LDB: Average compute 0.011380 is 3.8% of average load 0.301982 LDB: TIME 26685.1 LOAD: AVG 0.301982 MAX 0.328454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26685.1 LOAD: AVG 0.301982 MAX 0.328454 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26685.1 LOAD: AVG 0.301982 MAX 0.318081 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26685.1 LDB: =============== DONE WITH MIGRATION ================ 26685.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44140000 WRITING COORDINATES TO RESTART FILE AT STEP 44140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44140000 79.1322 448.784 -223.748 448.784 226.016 300.784 -223.748 300.784 -404.448 GPRESSURE: 44140000 221.525 493.759 -300.146 294.783 114.386 300.595 -157.876 314.49 -342.312 PRESSAVG: 44140000 -34.6201 -84.7536 53.3291 -84.7536 65.2809 -11.1322 53.3291 -11.1322 16.8054 GPRESSAVG: 44140000 -32.7735 -83.8719 54.1193 -86.0522 66.4815 -10.87 54.0704 -10.2462 15.4554 TIMING: 44140000 CPU: 26685.5, 0.00896908/step Wall: 26685.5, 0.00896908/step, 14.5997 hours remaining, 3732.339844 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: 44140000 1872.3816 10287.2998 6810.1517 86.1849 -67807.0435 -482.9469 0.0000 0.0000 21896.2035 -27337.7689 309.4263 -49233.9724 -27167.5575 310.0073 -33.1001 -2.1337 310826.6603 15.8221 16.3878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44140000 PRESSURE: 44140500 104.195 206.248 227.793 206.248 173.428 -168.845 227.793 -168.845 232.148 GPRESSURE: 44140500 90.8208 255.137 253.887 136.045 245.575 -255.015 418.595 -209.705 254.464 PRESSAVG: 44140500 -23.8378 3.32007 8.67223 3.32007 42.4764 -43.0925 8.67223 -43.0925 17.0362 GPRESSAVG: 44140500 -24.7792 2.60705 9.5695 4.50359 43.8073 -45.2333 7.67903 -41.4949 17.3228 TIMING: 44140500 CPU: 26689.9, 0.00891855/step Wall: 26689.9, 0.00891855/step, 14.5162 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44140500 1879.3954 10232.9719 6851.2821 76.2450 -67936.8208 -466.2052 0.0000 0.0000 22057.5435 -27305.5881 311.7063 -49363.1316 -27137.4101 309.9273 169.9234 196.9533 311278.4884 11.8916 12.1169 PRESSURE: 44141000 419.067 28.0142 -49.2947 28.0142 -74.7503 -272.043 -49.2947 -272.043 543.18 GPRESSURE: 44141000 359.514 26.8 -111.927 -114.37 -11.8675 -401.961 -138.024 -357.487 520.383 PRESSAVG: 44141000 -13.6876 11.1705 15.8398 11.1705 92.3699 -14.7164 15.8398 -14.7164 -6.75552 GPRESSAVG: 44141000 -14.5603 10.9434 15.2369 9.66326 90.8569 -15.6708 14.6696 -16.5498 -5.51044 TIMING: 44141000 CPU: 26694.4, 0.00902601/step Wall: 26694.4, 0.00902601/step, 14.6898 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44141000 1837.1025 10450.5979 6847.2366 89.6756 -67687.7687 -711.7902 0.0000 0.0000 21953.0876 -27221.8589 310.2302 -49174.9464 -27042.4052 310.2192 295.8323 289.3432 310467.1561 23.9756 23.5954 LDB: ============= START OF LOAD BALANCING ============== 26699.1 LDB: ============== END OF LOAD BALANCING =============== 26699.1 LDB: =============== DONE WITH MIGRATION ================ 26699.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26699.4 LDB: Largest compute 280 load 0.041507 is 13.7% of average load 0.303163 LDB: Average compute 0.011445 is 3.8% of average load 0.303163 LDB: TIME 26699.4 LOAD: AVG 0.303163 MAX 0.335774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26699.4 LOAD: AVG 0.303163 MAX 0.335774 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26699.4 LOAD: AVG 0.303163 MAX 0.321006 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26699.4 LDB: =============== DONE WITH MIGRATION ================ 26699.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44141500 34.9312 -31.4651 3.83595 -31.4651 -177.334 166.328 3.83595 166.328 163.702 GPRESSURE: 44141500 -144.331 51.1965 38.6375 193.204 -93.2967 -65.253 -27.8314 63.6705 282.423 PRESSAVG: 44141500 -22.0813 2.74787 2.15673 2.74787 48.814 27.9364 2.15673 27.9364 17.059 GPRESSAVG: 44141500 -24.0836 5.53007 2.47431 3.77639 51.5632 27.2689 3.84296 27.7433 18.6097 TIMING: 44141500 CPU: 26698.9, 0.00897594/step Wall: 26698.9, 0.00897594/step, 14.6071 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44141500 1873.1502 10382.2188 6824.5494 81.8228 -67786.4471 -632.2872 0.0000 0.0000 21963.3608 -27293.6321 310.3753 -49256.9930 -27126.0477 310.3400 7.0994 14.9318 309009.5408 14.5972 15.3631 PRESSURE: 44142000 -214.306 246.671 209.41 246.671 -422.913 -196.683 209.41 -196.683 18.6102 GPRESSURE: 44142000 -209.278 269.138 3.06654 169.667 -479.881 -349.64 149.753 -132.247 123.401 PRESSAVG: 44142000 0.227277 32.0468 62.4128 32.0468 16.0329 21.1839 62.4128 21.1839 -10.0129 GPRESSAVG: 44142000 2.44167 28.8656 64.2356 32.5626 16.357 21.6422 62.8321 19.5911 -10.7791 TIMING: 44142000 CPU: 26703.4, 0.00892795/step Wall: 26703.4, 0.00892795/step, 14.5278 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44142000 1900.6712 10219.0449 6893.7262 93.6519 -67684.5638 -639.2752 0.0000 0.0000 21976.7213 -27240.0235 310.5641 -49216.7448 -27069.5945 311.0015 -206.2030 -188.5857 310340.4089 2.0824 2.6732 PRESSURE: 44142500 94.6851 99.7451 -216.809 99.7451 -117.705 -36.7013 -216.809 -36.7013 252.184 GPRESSURE: 44142500 -68.2272 107.588 -253.937 31.603 -26.6637 45.0865 -218.332 -113.518 327.878 PRESSAVG: 44142500 5.93013 20.3997 42.8871 20.3997 -14.7009 17.2827 42.8871 17.2827 -10.3104 GPRESSAVG: 44142500 4.18566 21.5203 42.5078 21.0879 -13.2822 17.5736 42.8151 16.2094 -10.0138 TIMING: 44142500 CPU: 26707.8, 0.0089437/step Wall: 26707.8, 0.0089437/step, 14.5521 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44142500 1812.4670 10428.4616 6877.5209 81.1197 -67700.3468 -659.5943 0.0000 0.0000 22050.4411 -27109.9308 311.6059 -49160.3719 -26941.5780 310.4310 76.3879 77.6624 310439.2716 -6.3604 -6.3701 LDB: ============= START OF LOAD BALANCING ============== 26713.4 LDB: ============== END OF LOAD BALANCING =============== 26713.4 LDB: =============== DONE WITH MIGRATION ================ 26713.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26713.7 LDB: Largest compute 2492 load 0.038743 is 12.8% of average load 0.301630 LDB: Average compute 0.011354 is 3.8% of average load 0.301630 LDB: TIME 26713.7 LOAD: AVG 0.30163 MAX 0.323812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26713.7 LOAD: AVG 0.30163 MAX 0.323812 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26713.7 LOAD: AVG 0.30163 MAX 0.319712 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26713.7 LDB: =============== DONE WITH MIGRATION ================ 26713.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44143000 622.415 -150.706 -210.824 -150.706 426.992 105.964 -210.824 105.964 473.302 GPRESSURE: 44143000 682.383 -202.453 -320.161 37.4843 414.238 -75.8616 -221.79 -19.4798 487.085 PRESSAVG: 44143000 22.11 -10.3378 69.3478 -10.3378 -32.3983 -8.97307 69.3478 -8.97307 33.554 GPRESSAVG: 44143000 22.035 -10.9827 72.728 -10.0355 -31.1624 -7.78701 70.3524 -10.9268 34.7818 TIMING: 44143000 CPU: 26712.3, 0.00895211/step Wall: 26712.3, 0.00895211/step, 14.5646 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44143000 1803.6153 10366.3449 6939.4519 100.7346 -67924.8195 -460.4396 0.0000 0.0000 22066.8808 -27108.2316 311.8382 -49175.1125 -26927.9165 310.4599 507.5700 527.9021 311231.4336 7.7552 8.5515 PRESSURE: 44143500 -124.697 307.95 56.8267 307.95 -691.014 261.746 56.8267 261.746 166.411 GPRESSURE: 44143500 -26.6131 211.814 77.3415 291.529 -660.337 279.77 -34.4979 41.37 105.554 PRESSAVG: 44143500 -34.5487 42.7256 90.7526 42.7256 56.2357 30.1513 90.7526 30.1513 1.96285 GPRESSAVG: 44143500 -33.0744 42.8618 91.4229 40.921 55.4655 28.8653 92.5552 30.0887 1.11389 TIMING: 44143500 CPU: 26716.7, 0.0088486/step Wall: 26716.7, 0.0088486/step, 14.3949 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44143500 1804.0808 10286.9280 6869.1327 89.5020 -67497.0730 -784.0765 0.0000 0.0000 21740.4741 -27491.0319 307.2256 -49231.5060 -27316.5263 310.6558 -216.4335 -193.7986 310948.0628 7.8833 7.8350 PRESSURE: 44144000 -250.851 -81.4234 277.874 -81.4234 447.705 -108.68 277.874 -108.68 -65.573 GPRESSURE: 44144000 -184.988 -37.4678 206.704 95.2251 385.915 -169.336 333.956 98.7852 -36.3773 PRESSAVG: 44144000 -84.9129 21.8816 -2.54083 21.8816 41.8972 27.5784 -2.54083 27.5784 18.457 GPRESSAVG: 44144000 -84.6294 21.522 -1.17801 22.3949 41.0848 29.1343 -2.60161 25.2113 19.2431 TIMING: 44144000 CPU: 26721.2, 0.00897441/step Wall: 26721.2, 0.00897441/step, 14.5984 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44144000 1934.9808 10308.0038 6843.6343 82.1805 -67825.1809 -518.1965 0.0000 0.0000 21902.7596 -27271.8182 309.5190 -49174.5778 -27098.4119 308.8631 43.7605 54.8500 309996.8900 -8.1862 -8.1005 PRESSURE: 44144500 305.672 -152.414 410.503 -152.414 -206.176 224.927 410.503 224.927 252.561 GPRESSURE: 44144500 193.692 -236.254 300.125 -234.346 -83.7522 233.146 290.119 301.085 258.639 PRESSAVG: 44144500 6.0217 32.3305 59.691 32.3305 51.7559 -18.1926 59.691 -18.1926 -6.05291 GPRESSAVG: 44144500 6.47599 31.7841 56.9163 34.2201 50.8082 -17.3487 61.0583 -16.0817 -3.62658 TIMING: 44144500 CPU: 26725.7, 0.00892028/step Wall: 26725.7, 0.00892028/step, 14.5091 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44144500 1826.0194 10511.0050 6817.3387 99.2817 -67877.8220 -657.4103 0.0000 0.0000 21873.4901 -27408.0974 309.1053 -49281.5875 -27234.4498 310.4769 117.3523 122.8596 311201.7265 17.2416 17.8859 LDB: ============= START OF LOAD BALANCING ============== 26727.6 LDB: ============== END OF LOAD BALANCING =============== 26727.6 LDB: =============== DONE WITH MIGRATION ================ 26727.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26728 LDB: Largest compute 2484 load 0.036624 is 12.2% of average load 0.300717 LDB: Average compute 0.011370 is 3.8% of average load 0.300717 LDB: TIME 26728 LOAD: AVG 0.300717 MAX 0.32731 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26728 LOAD: AVG 0.300717 MAX 0.32731 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26728 LOAD: AVG 0.300717 MAX 0.318413 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26728 LDB: =============== DONE WITH MIGRATION ================ 26728 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44145000 WRITING COORDINATES TO RESTART FILE AT STEP 44145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44145000 412.095 26.0024 102.018 26.0024 45.8076 -40.8559 102.018 -40.8559 -406.025 GPRESSURE: 44145000 443.875 117.554 188.206 -0.0968676 87.77 -177.57 27.7313 -48.9312 -489.096 PRESSAVG: 44145000 37.2931 13.4709 46.4137 13.4709 -34.7507 -53.707 46.4137 -53.707 -19.0522 GPRESSAVG: 44145000 35.9443 14.8933 45.0595 13.8025 -32.8775 -53.5341 46.8222 -56.4877 -18.1439 TIMING: 44145000 CPU: 26730.2, 0.00893849/step Wall: 26730.2, 0.00893849/step, 14.5375 hours remaining, 3732.339844 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: 44145000 1873.5045 10321.6773 6844.7863 79.1268 -67548.2354 -869.8173 0.0000 0.0000 21895.7447 -27403.2132 309.4198 -49298.9579 -27226.4752 308.9565 17.2928 14.1831 310336.1242 -5.5033 -5.0257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44145000 PRESSURE: 44145500 45.7395 120.531 371.116 120.531 -165.494 224.282 371.116 224.282 572.494 GPRESSURE: 44145500 56.2808 159.734 326.421 118.321 -83.2567 117.345 230.121 101.498 511.818 PRESSAVG: 44145500 -17.2641 41.1982 2.81339 41.1982 -57.4836 3.73495 2.81339 3.73495 -6.64483 GPRESSAVG: 44145500 -17.6239 39.6268 1.05853 41.4121 -58.1129 3.78524 1.33879 6.17261 -7.80141 TIMING: 44145500 CPU: 26734.6, 0.00892016/step Wall: 26734.6, 0.00892016/step, 14.5064 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44145500 1886.5015 10378.6834 6887.9313 84.5521 -67643.5425 -763.7457 0.0000 0.0000 21843.8527 -27325.7672 308.6865 -49169.6200 -27158.9589 310.5621 150.9130 161.6142 310265.5021 -27.1308 -27.8461 PRESSURE: 44146000 627.97 76.9456 66.5846 76.9456 -535.936 -178.598 66.5846 -178.598 320.889 GPRESSURE: 44146000 495.947 153.471 108.458 98.2245 -388.229 -224.242 133.581 -98.917 381.1 PRESSAVG: 44146000 -3.33848 30.216 -41.9822 30.216 10.1558 -3.59365 -41.9822 -3.59365 -0.0634452 GPRESSAVG: 44146000 -4.40727 30.2562 -42.1554 31.673 8.96216 -4.81626 -40.9538 -5.14639 -1.71231 TIMING: 44146000 CPU: 26739.1, 0.00888695/step Wall: 26739.1, 0.00888695/step, 14.4512 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44146000 1845.3198 10438.8704 6862.9992 86.4420 -67836.3602 -682.0416 0.0000 0.0000 21965.6915 -27319.0788 310.4083 -49284.7704 -27144.3750 309.6332 137.6411 162.9391 310265.8744 2.2513 0.9475 LDB: ============= START OF LOAD BALANCING ============== 26741.9 LDB: ============== END OF LOAD BALANCING =============== 26741.9 LDB: =============== DONE WITH MIGRATION ================ 26741.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26742.3 LDB: Largest compute 280 load 0.037970 is 12.6% of average load 0.302275 LDB: Average compute 0.011412 is 3.8% of average load 0.302275 LDB: TIME 26742.3 LOAD: AVG 0.302275 MAX 0.322573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26742.3 LOAD: AVG 0.302275 MAX 0.322573 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26742.3 LOAD: AVG 0.302275 MAX 0.319653 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26742.3 LDB: =============== DONE WITH MIGRATION ================ 26742.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44146500 155.056 -108.757 207.873 -108.757 -575.001 -396.385 207.873 -396.385 -583.922 GPRESSURE: 44146500 148.805 -64.7923 273.328 -98.0546 -579.967 -122.416 213.93 -261.227 -509.55 PRESSAVG: 44146500 85.6639 46.311 16.5494 46.311 -61.1834 -46.094 16.5494 -46.094 -20.6611 GPRESSAVG: 44146500 87.7815 46.7759 14.4815 43.8011 -61.9507 -45.3652 17.0206 -45.9267 -20.3073 TIMING: 44146500 CPU: 26743.5, 0.00895038/step Wall: 26743.5, 0.00895038/step, 14.5531 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44146500 1898.8190 10320.8662 6897.2662 85.5297 -67527.6408 -705.5748 0.0000 0.0000 21833.8824 -27196.8521 308.5456 -49030.7345 -27021.1211 309.2825 -334.6225 -313.5705 311634.7188 1.2731 1.8412 PRESSURE: 44147000 -189.528 213.786 -58.732 213.786 -480.521 272.529 -58.732 272.529 -650.578 GPRESSURE: 44147000 -152.334 238.067 -196.327 110.769 -346.464 408.41 83.3776 327.98 -770.789 PRESSAVG: 44147000 56.8938 25.0571 9.93605 25.0571 14.3002 -29.7747 9.93605 -29.7747 17.3369 GPRESSAVG: 44147000 56.402 25.6373 7.07844 24.7648 14.8552 -28.8983 12.5204 -28.9059 17.0142 TIMING: 44147000 CPU: 26748, 0.00894118/step Wall: 26748, 0.00894118/step, 14.5369 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44147000 1890.7990 10317.1189 6833.8891 81.2784 -67489.1912 -801.0491 0.0000 0.0000 21730.5844 -27436.5705 307.0859 -49167.1549 -27269.9803 309.5357 -440.2089 -423.1954 311402.7612 29.5103 29.4238 PRESSURE: 44147500 485.107 -153.718 -51.9282 -153.718 -270.919 -165.111 -51.9282 -165.111 -719.419 GPRESSURE: 44147500 579.87 -289.459 -101.157 -293.202 -200.182 -254.807 47.7212 -123.339 -785.605 PRESSAVG: 44147500 -36.4558 -36.7664 -7.55048 -36.7664 14.5123 -11.5712 -7.55048 -11.5712 -41.3216 GPRESSAVG: 44147500 -36.467 -37.2234 -5.76764 -36.4414 13.0678 -13.8119 -9.78046 -13.0088 -40.3901 TIMING: 44147500 CPU: 26752.5, 0.0089837/step Wall: 26752.5, 0.0089837/step, 14.6048 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44147500 1865.4606 10401.1466 6841.8868 89.6130 -67662.4991 -760.9139 0.0000 0.0000 22129.5161 -27095.7898 312.7234 -49225.3059 -26916.1226 309.9837 -168.4105 -135.3060 310786.4620 -21.0884 -21.2631 LDB: ============= START OF LOAD BALANCING ============== 26756.2 LDB: ============== END OF LOAD BALANCING =============== 26756.2 LDB: =============== DONE WITH MIGRATION ================ 26756.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26756.6 LDB: Largest compute 2492 load 0.038457 is 12.8% of average load 0.301044 LDB: Average compute 0.011364 is 3.8% of average load 0.301044 LDB: TIME 26756.6 LOAD: AVG 0.301044 MAX 0.324027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26756.6 LOAD: AVG 0.301044 MAX 0.324027 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26756.6 LOAD: AVG 0.301044 MAX 0.318999 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26756.6 LDB: =============== DONE WITH MIGRATION ================ 26756.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44148000 -111.294 10.1482 -126.896 10.1482 586.404 293.97 -126.896 293.97 293.669 GPRESSURE: 44148000 15.833 -32.837 -59.2292 -180.321 601.443 282.993 -54.0899 342.2 179.747 PRESSAVG: 44148000 19.2382 -51.5045 -40.052 -51.5045 -4.98914 -31.8518 -40.052 -31.8518 44.3849 GPRESSAVG: 44148000 18.4393 -51.2577 -38.4945 -50.4829 -5.16152 -30.2608 -38.8947 -31.2838 42.7344 TIMING: 44148000 CPU: 26757, 0.00892067/step Wall: 26757, 0.00892067/step, 14.5011 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44148000 1904.0050 10423.1973 6896.0082 85.5719 -67688.4722 -732.1347 0.0000 0.0000 22025.7452 -27086.0791 311.2569 -49111.8244 -26918.2881 311.0982 256.2599 265.6742 310291.1730 19.5447 18.6707 PRESSURE: 44148500 -428.873 -328.658 -97.9403 -328.658 -20.4434 -61.9006 -97.9403 -61.9006 475.161 GPRESSURE: 44148500 -219.021 -364.971 -100.065 -383.728 -102.99 -43.8895 -26.7354 -55.8501 385.492 PRESSAVG: 44148500 0.518248 -42.0413 -83.1553 -42.0413 2.1834 39.9358 -83.1553 39.9358 1.0251 GPRESSAVG: 44148500 -0.745773 -41.5679 -83.5126 -42.6313 1.40975 42.294 -82.1551 39.8184 1.26755 TIMING: 44148500 CPU: 26761.4, 0.00895725/step Wall: 26761.4, 0.00895725/step, 14.5593 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44148500 1902.4397 10409.6522 6905.8170 94.1643 -67650.7818 -598.3757 0.0000 0.0000 22203.8318 -26733.2525 313.7736 -48937.0843 -26562.9866 312.0610 8.6150 21.1606 311415.5952 1.2423 0.6438 PRESSURE: 44149000 -539.64 -496.284 316.287 -496.284 -522.215 179.325 316.287 179.325 -779.015 GPRESSURE: 44149000 -396.132 -279.969 306.153 -247.272 -456.848 258.391 147.895 219.138 -914.692 PRESSAVG: 44149000 -0.344155 -65.265 12.8236 -65.265 53.8979 -30.2397 12.8236 -30.2397 0.0786766 GPRESSAVG: 44149000 -0.715051 -64.0598 15.325 -65.3659 52.5512 -29.5822 10.3085 -30.1825 0.164842 TIMING: 44149000 CPU: 26765.9, 0.00896841/step Wall: 26765.9, 0.00896841/step, 14.5762 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44149000 1911.9861 10495.2787 6904.7211 79.0097 -67413.9704 -790.2570 0.0000 0.0000 21921.5723 -26891.6595 309.7848 -48813.2318 -26713.2310 311.9377 -613.6234 -589.2241 311684.8572 17.8775 17.3337 LDB: ============= START OF LOAD BALANCING ============== 26770.5 LDB: ============== END OF LOAD BALANCING =============== 26770.5 LDB: =============== DONE WITH MIGRATION ================ 26770.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26770.9 LDB: Largest compute 137 load 0.035919 is 12.0% of average load 0.300043 LDB: Average compute 0.011313 is 3.8% of average load 0.300043 LDB: TIME 26770.9 LOAD: AVG 0.300043 MAX 0.320996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26770.9 LOAD: AVG 0.300043 MAX 0.320996 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26770.9 LOAD: AVG 0.300043 MAX 0.318041 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26770.9 LDB: =============== DONE WITH MIGRATION ================ 26770.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44149500 -1085.2 -181.43 -279.715 -181.43 -921.532 -226.398 -279.715 -226.398 -303.878 GPRESSURE: 44149500 -1218.26 -261.546 -264.551 -204.91 -791.336 -114.573 -38.037 -35.9813 -162.412 PRESSAVG: 44149500 -49.4245 -13.3316 -18.5403 -13.3316 -53.5283 50.2683 -18.5403 50.2683 -20.1442 GPRESSAVG: 44149500 -50.7413 -15.3339 -21.3182 -12.1661 -51.6594 49.1142 -14.457 52.5835 -20.7642 TIMING: 44149500 CPU: 26770.4, 0.00894565/step Wall: 26770.4, 0.00894565/step, 14.5379 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44149500 1855.6353 10253.7138 6861.2467 99.0148 -67224.1260 -933.0664 0.0000 0.0000 22091.3348 -26996.2471 312.1838 -49087.5819 -26821.3486 311.3757 -770.2017 -724.0012 312818.4010 -41.0323 -41.0550 WRITING COORDINATES TO DCD FILE AT STEP 44150000 WRITING COORDINATES TO RESTART FILE AT STEP 44150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44150000 -174.257 -74.6234 41.1183 -74.6234 224.114 -462.511 41.1183 -462.511 -104.693 GPRESSURE: 44150000 -156.901 -16.2415 -15.2877 -244.712 202.174 -538.424 -94.3389 -266.735 -54.0943 PRESSAVG: 44150000 31.5832 -3.49821 32.1925 -3.49821 -38.3672 27.2918 32.1925 27.2918 -13.5727 GPRESSAVG: 44150000 32.9251 -6.09698 34.9885 -5.27869 -38.6179 26.2777 30.2613 27.65 -14.7011 TIMING: 44150000 CPU: 26774.9, 0.00892106/step Wall: 26774.9, 0.00892106/step, 14.4967 hours remaining, 3732.339844 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: 44150000 1853.5380 10272.8245 6857.5830 81.5915 -67596.5155 -777.2943 0.0000 0.0000 22020.0112 -27288.2616 311.1759 -49308.2728 -27101.6927 311.1939 -18.2785 -2.9404 310335.1925 -6.7856 -6.7979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44150000 PRESSURE: 44150500 299.127 227.855 25.1757 227.855 503.01 -129.123 25.1757 -129.123 205.212 GPRESSURE: 44150500 405.17 234.224 -12.9383 190.145 469.572 -74.6315 29.7738 -301.67 192.437 PRESSAVG: 44150500 -13.5099 3.00578 -3.44036 3.00578 -56.3852 -20.0991 -3.44036 -20.0991 -21.972 GPRESSAVG: 44150500 -13.5396 3.22753 -5.83416 4.45083 -55.9911 -19.2154 -0.706488 -20.412 -22.8882 TIMING: 44150500 CPU: 26779.3, 0.00891652/step Wall: 26779.3, 0.00891652/step, 14.4881 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44150500 1830.3856 10188.8233 6864.8688 69.5270 -67628.2582 -632.8915 0.0000 0.0000 21937.1838 -27370.3612 310.0054 -49307.5450 -27196.0052 309.8356 335.7828 355.7261 310775.6124 -30.6224 -30.8063 LDB: ============= START OF LOAD BALANCING ============== 26784.9 LDB: ============== END OF LOAD BALANCING =============== 26784.9 LDB: =============== DONE WITH MIGRATION ================ 26784.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26785.2 LDB: Largest compute 2493 load 0.037482 is 12.5% of average load 0.300592 LDB: Average compute 0.011324 is 3.8% of average load 0.300592 LDB: TIME 26785.2 LOAD: AVG 0.300592 MAX 0.325834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26785.2 LOAD: AVG 0.300592 MAX 0.325834 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26785.2 LOAD: AVG 0.300592 MAX 0.318623 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26785.2 LDB: =============== DONE WITH MIGRATION ================ 26785.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44151000 -214.375 -42.0508 -114.273 -42.0508 39.8834 23.1785 -114.273 23.1785 -227.634 GPRESSURE: 44151000 -35.2545 139.335 119.408 -260.635 -46.7186 -4.77181 -93.9391 195.396 -360.9 PRESSAVG: 44151000 -32.4633 26.5714 7.20968 26.5714 -5.19071 -37.2471 7.20968 -37.2471 25.7186 GPRESSAVG: 44151000 -31.6737 26.5495 8.58074 26.3265 -5.16757 -37.0614 4.27324 -36.3059 26.7809 TIMING: 44151000 CPU: 26783.8, 0.00900167/step Wall: 26783.8, 0.00900167/step, 14.6252 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44151000 1851.5216 10467.6294 6890.1873 86.8587 -67687.2409 -629.2401 0.0000 0.0000 21856.4306 -27163.8534 308.8643 -49020.2840 -26989.7397 309.9542 -134.0421 -147.6242 311619.9124 -3.9785 -3.3535 PRESSURE: 44151500 34.5997 -38.9808 -123.415 -38.9808 135.257 122.072 -123.415 122.072 -11.5483 GPRESSURE: 44151500 72.011 -97.5611 -89.93 -137.382 134.017 187.179 -104.565 440.714 59.7206 PRESSAVG: 44151500 24.6318 10.2169 -8.61205 10.2169 1.05473 10.7454 -8.61205 10.7454 20.153 GPRESSAVG: 44151500 24.8147 9.04186 -8.52613 10.6711 0.073041 10.4182 -7.46071 13.5178 22.9554 TIMING: 44151500 CPU: 26788.3, 0.0088569/step Wall: 26788.3, 0.00885689/step, 14.3888 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44151500 1875.0749 10397.5189 6865.4034 80.2766 -67969.4293 -472.2714 0.0000 0.0000 21902.8578 -27320.5691 309.5203 -49223.4269 -27152.9934 309.4835 52.7695 88.5827 310785.6856 15.2798 15.9477 PRESSURE: 44152000 -200.728 185.07 -201.096 185.07 -746.378 -99.2458 -201.096 -99.2458 398.306 GPRESSURE: 44152000 -150.334 143.179 -168.943 177.966 -668.39 -156.391 1.45066 -42.6866 322.451 PRESSAVG: 44152000 36.2015 38.2756 -42.3147 38.2756 -37.7791 -18.2711 -42.3147 -18.2711 6.90573 GPRESSAVG: 44152000 35.3469 38.1694 -42.8664 39.6539 -35.8902 -16.4509 -40.1837 -19.5274 6.74943 TIMING: 44152000 CPU: 26792.7, 0.00887019/step Wall: 26792.7, 0.00887019/step, 14.4091 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44152000 1871.0780 10085.3511 6859.6774 75.3884 -67980.5982 -441.3226 0.0000 0.0000 21820.5396 -27709.8863 308.3571 -49530.4259 -27534.3353 308.5211 -182.9332 -165.4245 312066.9119 1.7760 2.0687 PRESSURE: 44152500 -235.729 182.759 31.6964 182.759 89.7791 259.325 31.6964 259.325 -213.802 GPRESSURE: 44152500 -258.383 154.321 -2.59878 297.471 57.2092 134.098 216.642 216.486 -90.157 PRESSAVG: 44152500 36.427 30.831 -0.616048 30.831 -52.1425 26.5909 -0.616047 26.5909 -2.90046 GPRESSAVG: 44152500 34.7752 29.7488 -1.45737 29.0127 -51.7295 26.9825 -2.24747 24.9205 -1.91023 TIMING: 44152500 CPU: 26797.2, 0.00894459/step Wall: 26797.2, 0.00894459/step, 14.5287 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44152500 1868.8339 10326.9517 6858.7939 80.0752 -68050.6711 -417.6205 0.0000 0.0000 21866.0400 -27467.5969 309.0001 -49333.6369 -27296.8318 307.2205 -119.9174 -97.1101 311384.9756 -6.2053 -6.2882 LDB: ============= START OF LOAD BALANCING ============== 26799.1 LDB: ============== END OF LOAD BALANCING =============== 26799.1 LDB: =============== DONE WITH MIGRATION ================ 26799.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26799.5 LDB: Largest compute 280 load 0.039111 is 13.0% of average load 0.300457 LDB: Average compute 0.011323 is 3.8% of average load 0.300457 LDB: TIME 26799.5 LOAD: AVG 0.300457 MAX 0.324606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26799.5 LOAD: AVG 0.300457 MAX 0.324606 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26799.5 LOAD: AVG 0.300457 MAX 0.318369 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26799.5 LDB: =============== DONE WITH MIGRATION ================ 26799.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44153000 323.954 -453.666 324.537 -453.666 -284.18 -41.2272 324.537 -41.2272 -488.286 GPRESSURE: 44153000 275.967 -244.501 140.458 -372.496 -184.501 -22.0793 245.556 -43.3873 -480.725 PRESSAVG: 44153000 38.4524 19.2618 10.0924 19.2618 -32.2515 -0.630213 10.0924 -0.630213 30.0113 GPRESSAVG: 44153000 37.5192 18.8431 9.69387 20.5791 -30.5571 0.0576545 7.60322 1.46394 28.3825 TIMING: 44153000 CPU: 26801.6, 0.00894228/step Wall: 26801.6, 0.00894228/step, 14.5237 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44153000 1823.9052 10308.3484 6843.5603 93.6613 -68032.4879 -585.8532 0.0000 0.0000 22106.1910 -27442.6748 312.3937 -49548.8659 -27266.5461 308.6109 -149.5042 -129.7533 310811.3061 12.0708 11.7815 PRESSURE: 44153500 -58.3018 -317.538 330.16 -317.538 433.742 161.551 330.16 161.551 698.315 GPRESSURE: 44153500 -31.5748 -214.775 254.756 -506.481 352.706 161.994 329.945 132.846 671.475 PRESSAVG: 44153500 0.590611 -56.5254 109.816 -56.5254 24.0106 -26.6717 109.816 -26.6717 6.37226 GPRESSAVG: 44153500 1.43158 -55.4586 109.825 -58.5945 23.531 -24.5769 111.729 -26.0745 6.99369 TIMING: 44153500 CPU: 26806.1, 0.00896377/step Wall: 26806.1, 0.00896377/step, 14.5574 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44153500 1868.4737 10381.2994 6911.8655 94.7270 -67751.0914 -658.3771 0.0000 0.0000 21906.7609 -27246.3419 309.5755 -49153.1029 -27085.8303 310.1726 357.9183 330.8687 309587.7806 10.3245 10.6521 PRESSURE: 44154000 83.5202 -263.195 532.064 -263.195 -207.024 -29.6795 532.064 -29.6795 -126.509 GPRESSURE: 44154000 50.3474 -175.431 524.525 -326.451 -152.635 -0.523946 406.629 -106.873 -88.1183 PRESSAVG: 44154000 -9.53021 10.5364 94.4718 10.5364 21.8706 6.21643 94.4718 6.21643 32.1349 GPRESSAVG: 44154000 -11.6392 11.5018 94.9284 11.7907 23.5243 7.21725 93.9189 6.71831 33.4706 TIMING: 44154000 CPU: 26810.6, 0.00900578/step Wall: 26810.6, 0.00900578/step, 14.6244 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44154000 1864.3104 10257.5751 6916.2480 88.3463 -67718.9254 -626.6631 0.0000 0.0000 21785.9725 -27433.1362 307.8686 -49219.1088 -27265.1427 310.6220 -83.3374 -63.4687 309638.4555 14.8251 15.1186 LDB: ============= START OF LOAD BALANCING ============== 26813.5 LDB: ============== END OF LOAD BALANCING =============== 26813.5 LDB: =============== DONE WITH MIGRATION ================ 26813.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26813.8 LDB: Largest compute 93 load 0.041730 is 13.9% of average load 0.300904 LDB: Average compute 0.011348 is 3.8% of average load 0.300904 LDB: TIME 26813.8 LOAD: AVG 0.300904 MAX 0.330823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26813.8 LOAD: AVG 0.300904 MAX 0.330823 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26813.8 LOAD: AVG 0.300904 MAX 0.318893 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26813.8 LDB: =============== DONE WITH MIGRATION ================ 26813.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44154500 -587.958 378.045 -403.217 378.045 -406.035 297.318 -403.217 297.318 156.125 GPRESSURE: 44154500 -531.931 587.882 -543.492 -61.9276 -334.17 401.815 -212.328 361.194 128.594 PRESSAVG: 44154500 12.0247 -13.988 40.8201 -13.988 -14.8718 1.68256 40.8201 1.68256 10.7719 GPRESSAVG: 44154500 13.2896 -16.1932 39.8132 -13.9844 -16.8788 1.87765 42.9963 -0.71204 9.71924 TIMING: 44154500 CPU: 26815.1, 0.00900919/step Wall: 26815.1, 0.00900919/step, 14.6287 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44154500 1871.8386 10352.8672 6854.5308 71.5117 -67898.3612 -630.6865 0.0000 0.0000 22284.9819 -27093.3176 314.9203 -49378.2995 -26918.8118 310.3029 -279.2896 -245.8357 310859.4437 2.6416 2.0433 WRITING COORDINATES TO DCD FILE AT STEP 44155000 WRITING COORDINATES TO RESTART FILE AT STEP 44155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44155000 195.123 80.4222 231.433 80.4222 -525.531 214.388 231.433 214.388 -399.213 GPRESSURE: 44155000 86.1289 72.6967 144.474 86.8913 -402.119 310.412 303.597 230.146 -319.649 PRESSAVG: 44155000 73.1385 2.70795 -1.61052 2.70795 -55.9567 13.9913 -1.61052 13.9913 -6.41826 GPRESSAVG: 44155000 71.4723 3.6841 0.809949 5.20956 -55.7127 14.8942 -2.15292 16.6851 -6.73221 TIMING: 44155000 CPU: 26819.6, 0.00888964/step Wall: 26819.6, 0.00888964/step, 14.4333 hours remaining, 3732.339844 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: 44155000 1896.7755 10409.0806 6881.1580 98.3243 -67761.8680 -598.9389 0.0000 0.0000 22082.6949 -26992.7736 312.0617 -49075.4686 -26816.5209 311.1390 -243.2070 -211.8797 311400.6480 3.5879 3.0091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44155000 PRESSURE: 44155500 1052.73 -21.2376 598.416 -21.2376 198.14 -211.078 598.416 -211.078 413.079 GPRESSURE: 44155500 1016.3 -79.4267 298.654 0.0696848 428.619 -31.2475 483.823 -158.889 323.415 PRESSAVG: 44155500 18.5457 66.6367 103.739 66.6367 -23.7964 47.8478 103.739 47.8478 -17.0779 GPRESSAVG: 44155500 18.3293 66.5451 104.248 67.1442 -24.0868 47.7009 102.416 48.9711 -16.7721 TIMING: 44155500 CPU: 26824, 0.00886435/step Wall: 26824, 0.00886435/step, 14.391 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44155500 1923.1056 10375.1339 6911.1957 87.8400 -67831.0618 -494.5357 0.0000 0.0000 22290.2567 -26738.0656 314.9949 -49028.3223 -26566.9420 312.2978 554.6494 589.4460 309845.8977 -7.4429 -7.5099 LDB: ============= START OF LOAD BALANCING ============== 26827.7 LDB: ============== END OF LOAD BALANCING =============== 26827.7 LDB: =============== DONE WITH MIGRATION ================ 26827.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26828.1 LDB: Largest compute 101 load 0.037266 is 12.4% of average load 0.301436 LDB: Average compute 0.011343 is 3.8% of average load 0.301436 LDB: TIME 26828.1 LOAD: AVG 0.301436 MAX 0.324969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26828.1 LOAD: AVG 0.301436 MAX 0.324969 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26828.1 LOAD: AVG 0.301436 MAX 0.319499 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26828.1 LDB: =============== DONE WITH MIGRATION ================ 26828.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44156000 -639.089 -297.745 121.625 -297.745 -385.496 -42.6961 121.625 -42.6961 65.8707 GPRESSURE: 44156000 -416.912 -348.912 -122.969 -447.603 -343.645 -32.784 25.144 -36.1332 -129.686 PRESSAVG: 44156000 -60.6304 -25.1337 16.5208 -25.1337 51.3473 53.2468 16.5208 53.2468 11.4641 GPRESSAVG: 44156000 -61.4548 -27.9778 14.5081 -25.6393 51.9736 50.7869 17.7205 52.4641 12.9324 TIMING: 44156000 CPU: 26828.5, 0.00892447/step Wall: 26828.5, 0.00892447/step, 14.4874 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44156000 1867.7565 10265.9673 6878.3374 88.4419 -67548.0130 -726.1479 0.0000 0.0000 22055.0995 -27118.5584 311.6717 -49173.6579 -26942.8254 311.6202 -319.5714 -296.7475 311512.7880 0.7270 1.1504 PRESSURE: 44156500 -565.008 134.799 -150.519 134.799 -21.0369 103.819 -150.519 103.819 -376.569 GPRESSURE: 44156500 -508.865 20.3269 -113.714 237.958 10.2376 17.7779 -118.933 28.012 -318.129 PRESSAVG: 44156500 -12.9227 -22.7931 95.8715 -22.7931 -5.73079 -18.6548 95.8715 -18.6548 24.5005 GPRESSAVG: 44156500 -11.9348 -23.5649 96.6069 -22.7593 -6.59447 -16.5543 94.909 -15.8663 23.5115 TIMING: 44156500 CPU: 26832.9, 0.00888436/step Wall: 26832.9, 0.00888436/step, 14.421 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44156500 1863.0940 10338.6679 6866.6232 89.6548 -67490.4521 -706.0488 0.0000 0.0000 21948.9814 -27089.4796 310.1721 -49038.4610 -26906.7495 311.3750 -320.8715 -272.2521 311830.0515 1.9490 1.6607 PRESSURE: 44157000 -120.327 203.619 9.79601 203.619 -104.249 0.570225 9.79601 0.570225 -288.506 GPRESSURE: 44157000 -52.7542 207.288 143.463 98.3094 -104.029 152.019 -32.9733 30.1806 -293.015 PRESSAVG: 44157000 32.4219 3.72147 66.8744 3.72147 -22.7963 -57.0458 66.8744 -57.0458 -11.56 GPRESSAVG: 44157000 33.4274 4.27205 67.5438 4.20069 -23.8764 -57.0852 67.5501 -59.691 -8.88961 TIMING: 44157000 CPU: 26837.3, 0.00887018/step Wall: 26837.3, 0.00887018/step, 14.3968 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44157000 1851.6633 10392.9036 6901.7480 102.8271 -67614.1302 -706.1754 0.0000 0.0000 21821.3483 -27249.8154 308.3685 -49071.1637 -27076.9567 311.1647 -171.0271 -149.9327 311584.9065 -0.6448 0.2205 LDB: ============= START OF LOAD BALANCING ============== 26841.9 LDB: ============== END OF LOAD BALANCING =============== 26841.9 LDB: =============== DONE WITH MIGRATION ================ 26841.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26842.3 LDB: Largest compute 280 load 0.037400 is 12.4% of average load 0.300917 LDB: Average compute 0.011337 is 3.8% of average load 0.300917 LDB: TIME 26842.3 LOAD: AVG 0.300917 MAX 0.327231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26842.3 LOAD: AVG 0.300917 MAX 0.327231 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26842.3 LOAD: AVG 0.300917 MAX 0.318964 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26842.3 LDB: =============== DONE WITH MIGRATION ================ 26842.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44157500 -366.471 -47.2476 -103.982 -47.2476 172.938 -358.502 -103.982 -358.502 169.788 GPRESSURE: 44157500 -238.199 102.914 -65.5332 -225.938 221.278 -412.825 88.5492 -259.676 23.919 PRESSAVG: 44157500 31.9336 -19.5515 30.0409 -19.5515 -35.129 -55.2562 30.0409 -55.2562 14.5132 GPRESSAVG: 44157500 31.7847 -19.5439 29.3313 -17.2518 -33.3867 -55.3317 26.9905 -55.7943 13.4762 TIMING: 44157500 CPU: 26841.8, 0.00891722/step Wall: 26841.8, 0.00891722/step, 14.4719 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44157500 1867.7129 10384.7887 6881.4360 72.0463 -67625.3589 -635.3180 0.0000 0.0000 22037.9708 -27016.7221 311.4297 -49054.6929 -26848.5834 310.1126 -7.9150 2.3327 311771.5679 3.7726 3.9581 PRESSURE: 44158000 -330.113 114.388 99.0014 114.388 228.02 -16.0237 99.0014 -16.0237 -553.086 GPRESSURE: 44158000 -136.219 159.282 195.035 282.886 159.779 -58.9976 179.01 -26.9452 -615.69 PRESSAVG: 44158000 -4.38605 -57.988 30.1255 -57.988 -33.0134 -30.3494 30.1255 -30.3494 3.56453 GPRESSAVG: 44158000 -5.60153 -59.6417 30.9358 -56.3959 -33.3076 -30.1088 29.4281 -29.2567 4.95028 TIMING: 44158000 CPU: 26846.2, 0.00885411/step Wall: 26846.2, 0.00885411/step, 14.3682 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44158000 1827.0260 10309.2008 6896.3955 91.7829 -67640.6335 -597.3116 0.0000 0.0000 22043.9497 -27069.5901 311.5142 -49113.5397 -26889.9031 310.4670 -218.3928 -197.3763 312652.3518 -11.2783 -11.3196 PRESSURE: 44158500 -644.063 18.4532 307.282 18.4532 -328.564 -252.677 307.282 -252.677 -495.172 GPRESSURE: 44158500 -549.965 195.505 446.253 -116.769 -430.21 -436.916 259.758 -68.6404 -391.498 PRESSAVG: 44158500 7.88219 0.0967234 49.2547 0.0967233 -49.346 -3.59114 49.2547 -3.59114 -20.613 GPRESSAVG: 44158500 8.09646 -1.20004 49.5058 2.31531 -49.3593 -4.42806 49.186 -2.73165 -21.6125 TIMING: 44158500 CPU: 26850.7, 0.00894636/step Wall: 26850.7, 0.00894636/step, 14.5167 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44158500 1886.6167 10393.3478 6908.7338 79.5460 -67105.9861 -948.4665 0.0000 0.0000 22087.7979 -26698.4104 312.1338 -48786.2082 -26530.0880 311.9679 -489.2663 -457.2242 311916.4459 -20.6923 -20.9584 LDB: ============= START OF LOAD BALANCING ============== 26856.2 LDB: ============== END OF LOAD BALANCING =============== 26856.2 LDB: =============== DONE WITH MIGRATION ================ 26856.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26856.6 LDB: Largest compute 2529 load 0.038228 is 12.8% of average load 0.299814 LDB: Average compute 0.011322 is 3.8% of average load 0.299814 LDB: TIME 26856.6 LOAD: AVG 0.299814 MAX 0.322818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26856.6 LOAD: AVG 0.299814 MAX 0.322818 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26856.6 LOAD: AVG 0.299814 MAX 0.317546 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26856.6 LDB: =============== DONE WITH MIGRATION ================ 26856.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44159000 -361.897 -244.408 187.465 -244.408 -863.388 -271.141 187.465 -271.141 -310.648 GPRESSURE: 44159000 -387.559 -107.999 179.987 -23.5757 -751.132 -74.9508 100.997 -103.025 -319.162 PRESSAVG: 44159000 -30.3618 -11.811 -8.66628 -11.811 3.35887 9.29049 -8.66627 9.29049 46.0002 GPRESSAVG: 44159000 -31.6404 -11.8013 -8.08191 -10.9246 4.67205 11.37 -8.16879 8.27851 47.1939 TIMING: 44159000 CPU: 26855.2, 0.00894885/step Wall: 26855.2, 0.00894885/step, 14.5195 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44159000 1802.5805 10214.6662 6888.3669 82.9055 -67220.6257 -758.7920 0.0000 0.0000 21965.4405 -27025.4581 310.4047 -48990.8987 -26847.4714 311.6128 -511.9779 -485.9513 311361.2594 6.3325 6.7418 PRESSURE: 44159500 79.615 176.948 -107.59 176.948 -231.018 42.2323 -107.59 42.2323 -8.16369 GPRESSURE: 44159500 159.104 272.142 -29.9597 165.866 -179.913 -73.2947 -83.3925 -64.6549 -98.9089 PRESSAVG: 44159500 -23.3092 9.43639 -9.33387 9.43639 26.102 50.7811 -9.33387 50.7811 26.1666 GPRESSAVG: 44159500 -24.4612 8.45097 -8.50765 9.52566 26.1537 51.257 -9.7504 51.6613 25.6037 TIMING: 44159500 CPU: 26859.6, 0.00891599/step Wall: 26859.6, 0.00891599/step, 14.465 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44159500 1812.6837 10218.6770 6855.9531 89.3714 -67548.4293 -773.7152 0.0000 0.0000 21823.2214 -27522.2378 308.3950 -49345.4593 -27352.8504 309.0489 -53.1890 -39.9061 310944.0499 9.6532 9.0987 WRITING COORDINATES TO DCD FILE AT STEP 44160000 WRITING COORDINATES TO RESTART FILE AT STEP 44160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44160000 688.232 -422.885 -277.48 -422.885 -480.867 -82.5571 -277.48 -82.5571 55.5941 GPRESSURE: 44160000 707.397 -427.835 -134.241 -452.171 -508.772 -214.483 -397.825 24.5476 107.671 PRESSAVG: 44160000 -21.0353 8.59258 30.1692 8.59258 52.0415 46.132 30.1692 46.132 29.4474 GPRESSAVG: 44160000 -21.8146 9.16271 31.9332 9.35627 52.2735 45.6518 29.8729 43.6185 29.6888 TIMING: 44160000 CPU: 26864.1, 0.00894569/step Wall: 26864.1, 0.00894569/step, 14.5119 hours remaining, 3732.339844 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: 44160000 1875.8117 10378.4590 6916.9790 81.7228 -67724.0355 -543.4142 0.0000 0.0000 21863.9041 -27150.5731 308.9699 -49014.4772 -26992.8773 308.7355 87.6531 102.0984 310751.5285 20.1512 20.0493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44160000 PRESSURE: 44160500 -109.69 -35.3043 -47.3135 -35.3043 -88.3147 -339.922 -47.3135 -339.922 -285.586 GPRESSURE: 44160500 -57.8379 154.377 107.989 -41.9353 5.94378 -302.552 -267.263 -272.712 -379.2 PRESSAVG: 44160500 14.0063 -19.4132 -1.16903 -19.4132 39.484 -8.23948 -1.16903 -8.23948 -2.72427 GPRESSAVG: 44160500 14.3406 -19.7123 -2.42101 -19.284 38.3522 -8.40358 0.236825 -7.37837 -1.92146 TIMING: 44160500 CPU: 26868.6, 0.00891485/step Wall: 26868.6, 0.00891485/step, 14.4606 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44160500 1882.3352 10376.3612 6873.5527 95.7445 -68020.7006 -388.6124 0.0000 0.0000 21931.3559 -27249.9635 309.9231 -49181.3194 -27083.8500 309.8543 -161.1971 -143.6981 311111.6512 16.9220 16.9238 LDB: ============= START OF LOAD BALANCING ============== 26870.5 LDB: ============== END OF LOAD BALANCING =============== 26870.5 LDB: =============== DONE WITH MIGRATION ================ 26870.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26870.9 LDB: Largest compute 2520 load 0.039345 is 13.1% of average load 0.300344 LDB: Average compute 0.011340 is 3.8% of average load 0.300344 LDB: TIME 26870.9 LOAD: AVG 0.300344 MAX 0.326234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26870.9 LOAD: AVG 0.300344 MAX 0.326234 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26870.9 LOAD: AVG 0.300344 MAX 0.31763 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26870.9 LDB: =============== DONE WITH MIGRATION ================ 26870.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44161000 131.995 -111.609 149.726 -111.609 525.815 371.593 149.726 371.593 -70.9836 GPRESSURE: 44161000 275.08 -320.269 267.33 -266.876 583.252 411.522 38.526 169.543 -186.015 PRESSAVG: 44161000 -5.61824 -40.8307 -6.33303 -40.8307 36.0058 11.4441 -6.33303 11.4441 13.3576 GPRESSAVG: 44161000 -4.01662 -41.5002 -5.58364 -41.3212 36.1355 11.7515 -7.12421 9.2328 15.8186 TIMING: 44161000 CPU: 26873, 0.00893746/step Wall: 26873, 0.00893746/step, 14.4961 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44161000 1897.0543 10400.0834 6927.6304 87.0117 -68034.3601 -485.0346 0.0000 0.0000 21948.1800 -27259.4348 310.1608 -49207.6148 -27089.9820 309.8557 195.6088 224.1058 309958.9241 14.5817 15.9791 PRESSURE: 44161500 465.406 140.158 -420.796 140.158 99.8705 -1.51535 -420.796 -1.51535 116.587 GPRESSURE: 44161500 425.58 93.1624 -413.067 131.328 197.104 47.6368 -462.712 184.865 82.9081 PRESSAVG: 44161500 -11.1997 -28.9028 9.55541 -28.9028 -53.2892 7.05007 9.55541 7.05007 -21.4641 GPRESSAVG: 44161500 -10.9889 -30.6895 9.78673 -28.061 -53.5043 8.42242 11.668 7.66197 -21.5556 TIMING: 44161500 CPU: 26877.5, 0.0089106/step Wall: 26877.5, 0.0089106/step, 14.4513 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44161500 1838.9790 10291.5259 6944.5449 72.9740 -67831.8266 -528.0194 0.0000 0.0000 21775.1015 -27436.7206 307.7150 -49211.8221 -27262.5468 308.5867 227.2878 235.1973 311410.8657 -28.6510 -28.6829 PRESSURE: 44162000 -164.113 393.611 211.674 393.611 -284.399 203.081 211.674 203.081 -130.643 GPRESSURE: 44162000 -161.805 188.194 326.94 375.758 -339.443 25.7848 254.827 248.347 -21.7985 PRESSAVG: 44162000 -5.11244 12.233 -42.0618 12.233 -10.8228 12.0886 -42.0618 12.0886 -29.8933 GPRESSAVG: 44162000 -3.8194 11.9227 -40.9297 13.5741 -10.8748 12.1409 -42.3986 13.8562 -29.6764 TIMING: 44162000 CPU: 26881.9, 0.00892033/step Wall: 26881.9, 0.00892033/step, 14.4658 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44162000 1874.8792 10280.0513 6923.0684 80.4154 -67531.7499 -804.1800 0.0000 0.0000 21750.8198 -27426.6959 307.3718 -49177.5157 -27249.3710 309.2423 -193.0518 -174.3490 311046.5333 -15.2762 -14.7902 LDB: ============= START OF LOAD BALANCING ============== 26884.8 LDB: ============== END OF LOAD BALANCING =============== 26884.8 LDB: =============== DONE WITH MIGRATION ================ 26884.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26885.1 LDB: Largest compute 2566 load 0.036270 is 12.1% of average load 0.300884 LDB: Average compute 0.011356 is 3.8% of average load 0.300884 LDB: TIME 26885.1 LOAD: AVG 0.300884 MAX 0.332367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26885.1 LOAD: AVG 0.300884 MAX 0.332367 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26885.1 LOAD: AVG 0.300884 MAX 0.317684 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26885.1 LDB: =============== DONE WITH MIGRATION ================ 26885.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44162500 239.409 218.121 -408.808 218.121 342.566 -253.131 -408.808 -253.131 207.081 GPRESSURE: 44162500 303.694 103.853 -349.667 230.705 282.759 -86.2612 -318.81 -85.5963 230.437 PRESSAVG: 44162500 -51.3556 51.778 -12.6354 51.778 91.6518 8.40665 -12.6354 8.40665 3.86137 GPRESSAVG: 44162500 -51.3478 52.3009 -14.4577 48.9854 90.8466 7.69362 -13.3983 6.88541 3.97335 TIMING: 44162500 CPU: 26886.4, 0.00892633/step Wall: 26886.4, 0.00892633/step, 14.4743 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44162500 1846.7292 10231.2565 6891.9614 82.2821 -67833.2670 -563.3380 0.0000 0.0000 22148.7120 -27195.6636 312.9946 -49344.3756 -27012.4111 309.3006 263.0187 272.2968 310378.7363 14.7192 14.4907 PRESSURE: 44163000 -312.126 -265.202 40.1021 -265.202 168.322 -308.643 40.1021 -308.643 -195.359 GPRESSURE: 44163000 -302.086 -321.941 58.9538 -310.316 98.9648 -108.921 -208.131 -259.048 -87.4443 PRESSAVG: 44163000 -49.1505 -27.6701 -34.0755 -27.6701 26.8704 -0.040602 -34.0755 -0.040602 24.9083 GPRESSAVG: 44163000 -50.3587 -27.1266 -32.7998 -27.2984 26.4694 -0.635386 -35.1838 -0.290728 23.3646 TIMING: 44163000 CPU: 26890.9, 0.00893592/step Wall: 26890.9, 0.00893592/step, 14.4886 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44163000 1836.2051 10263.1969 6874.3063 79.9812 -67404.1634 -701.4922 0.0000 0.0000 22036.3448 -27015.6213 311.4067 -49051.9661 -26841.5087 311.2588 -113.0544 -96.8552 310518.1032 0.8761 -0.1749 PRESSURE: 44163500 31.6801 233.028 303.191 233.028 327.917 -249.414 303.191 -249.414 197.776 GPRESSURE: 44163500 247.29 271.036 117.767 194.507 305.645 -343.193 221.386 -280.738 92.6429 PRESSAVG: 44163500 -28.946 46.4845 37.6957 46.4845 24.3209 -33.8816 37.6957 -33.8816 25.9531 GPRESSAVG: 44163500 -28.1185 47.7097 36.8087 46.784 21.3308 -33.2466 37.4514 -34.3701 27.3655 TIMING: 44163500 CPU: 26895.3, 0.00894198/step Wall: 26895.3, 0.00894198/step, 14.4972 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44163500 1844.2026 10280.8654 6848.4069 88.3807 -67562.0221 -534.9809 0.0000 0.0000 22007.4840 -27027.6634 310.9989 -49035.1474 -26849.7261 311.4607 185.7910 215.1925 310970.7658 7.1093 6.8593 LDB: ============= START OF LOAD BALANCING ============== 26899.1 LDB: ============== END OF LOAD BALANCING =============== 26899.1 LDB: =============== DONE WITH MIGRATION ================ 26899.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26899.5 LDB: Largest compute 2542 load 0.038179 is 12.7% of average load 0.300751 LDB: Average compute 0.011361 is 3.8% of average load 0.300751 LDB: TIME 26899.5 LOAD: AVG 0.300751 MAX 0.335587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26899.5 LOAD: AVG 0.300751 MAX 0.335587 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26899.5 LOAD: AVG 0.300751 MAX 0.318545 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26899.5 LDB: =============== DONE WITH MIGRATION ================ 26899.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44164000 318.31 190.518 -504.875 190.518 -381.587 276.012 -504.875 276.012 -713.618 GPRESSURE: 44164000 342.558 177.721 -566.959 144.128 -275.376 380.377 -463.593 312.784 -716.673 PRESSAVG: 44164000 34.1853 -9.018 -104.282 -9.018 18.697 24.3048 -104.282 24.3048 -13.9507 GPRESSAVG: 44164000 35.516 -10.1309 -103.345 -9.27902 19.759 24.2732 -105.19 23.6366 -13.3531 TIMING: 44164000 CPU: 26899.8, 0.00898412/step Wall: 26899.8, 0.00898412/step, 14.5643 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44164000 1907.5245 10180.8926 6928.7769 87.1263 -67648.7456 -675.6915 0.0000 0.0000 22010.2531 -27209.8638 311.0380 -49220.1169 -27033.1785 310.4970 -258.9649 -216.4971 310735.4514 12.9772 13.9740 PRESSURE: 44164500 164.501 -117.17 -195.939 -117.17 147.415 -165.294 -195.939 -165.294 544.855 GPRESSURE: 44164500 32.2707 -33.7153 -81.24 -210.912 359.443 -207.43 53.9864 -170.246 569.605 PRESSAVG: 44164500 28.8422 23.7076 42.1014 23.7076 23.3281 42.8108 42.1014 42.8108 -29.441 GPRESSAVG: 44164500 28.905 23.6785 43.4156 22.0808 23.3092 43.6971 41.9493 41.6448 -29.667 TIMING: 44164500 CPU: 26904.3, 0.0088873/step Wall: 26904.3, 0.0088873/step, 14.4061 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44164500 1820.9427 10354.5662 6919.9337 101.4734 -68030.7947 -487.5149 0.0000 0.0000 22135.7641 -27185.6294 312.8117 -49321.3935 -26997.1404 310.0968 285.5903 320.4395 310476.4961 7.5764 7.5157 WRITING COORDINATES TO DCD FILE AT STEP 44165000 WRITING COORDINATES TO RESTART FILE AT STEP 44165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44165000 19.8544 -189.65 249.67 -189.65 -364.919 -19.9462 249.67 -19.9462 -676.541 GPRESSURE: 44165000 84.1142 -99.6977 253.041 -100.614 -449.304 -157.926 121.409 -23.3128 -602.155 PRESSAVG: 44165000 1.46703 62.2333 -5.413 62.2333 32.7034 68.7749 -5.413 68.7749 12.3829 GPRESSAVG: 44165000 3.74717 61.3659 -5.79652 61.6077 30.141 68.4984 -3.86093 68.0233 11.7841 TIMING: 44165000 CPU: 26908.7, 0.00891115/step Wall: 26908.7, 0.00891115/step, 14.4435 hours remaining, 3732.339844 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: 44165000 1931.6439 10411.5089 6874.6640 95.8234 -67822.0683 -614.6623 0.0000 0.0000 21816.8178 -27306.2726 308.3045 -49123.0905 -27130.3306 309.9353 -340.5353 -322.4481 311109.8881 15.5178 15.2241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44165000 LDB: ============= START OF LOAD BALANCING ============== 26913.5 LDB: ============== END OF LOAD BALANCING =============== 26913.5 LDB: =============== DONE WITH MIGRATION ================ 26913.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26913.9 LDB: Largest compute 280 load 0.037923 is 12.6% of average load 0.300391 LDB: Average compute 0.011341 is 3.8% of average load 0.300391 LDB: TIME 26913.9 LOAD: AVG 0.300391 MAX 0.322282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26913.9 LOAD: AVG 0.300391 MAX 0.322282 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26913.9 LOAD: AVG 0.300391 MAX 0.317955 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26913.9 LDB: =============== DONE WITH MIGRATION ================ 26913.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44165500 388.651 49.4095 -185.354 49.4095 234.159 -346.039 -185.354 -346.039 359.066 GPRESSURE: 44165500 425.336 -29.5729 -116.373 141.885 218.413 -263.247 -143.092 -218.451 395.356 PRESSAVG: 44165500 -67.4871 2.6089 -38.741 2.6089 82.9062 -6.91935 -38.741 -6.91935 -3.40762 GPRESSAVG: 44165500 -66.6066 3.80895 -37.0986 4.03533 83.3691 -4.49137 -37.6659 -8.76895 -3.80424 TIMING: 44165500 CPU: 26913.4, 0.00928319/step Wall: 26913.4, 0.00928319/step, 15.0452 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44165500 1904.1958 10450.0756 6834.3610 78.9591 -67598.0469 -686.1296 0.0000 0.0000 21941.6077 -27074.9773 310.0679 -49016.5850 -26906.1217 311.3739 327.2919 346.3683 310728.6585 4.0038 4.3194 PRESSURE: 44166000 212.1 68.5958 164.753 68.5958 274.533 51.3177 164.753 51.3177 551.682 GPRESSURE: 44166000 261.278 -59.5063 162.587 169.504 264.644 106.003 47.7196 -160.584 447.783 PRESSAVG: 44166000 -41.3156 15.0831 -43.0386 15.0831 12.5319 -34.2186 -43.0386 -34.2186 -2.67758 GPRESSAVG: 44166000 -40.2073 14.3485 -42.598 13.5771 12.2078 -35.5708 -44.7144 -33.8822 -2.78261 TIMING: 44166000 CPU: 26917.8, 0.00890244/step Wall: 26917.8, 0.00890245/step, 14.4269 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44166000 1861.8846 10405.3466 6901.6226 77.7840 -67561.3341 -607.6218 0.0000 0.0000 21894.7458 -27027.5722 309.4057 -48922.3180 -26862.9844 311.6917 346.1048 324.5683 311512.2814 -10.4871 -10.2607 PRESSURE: 44166500 -229.539 -105.085 -150.482 -105.085 864.642 47.6431 -150.482 47.6431 -142.651 GPRESSURE: 44166500 -92.5786 -120.631 -187.065 -291.914 894.482 48.9625 -38.0437 -10.5314 -185.536 PRESSAVG: 44166500 48.157 4.76381 -7.54862 4.76381 -37.8308 6.88858 -7.54862 6.88858 21.4622 GPRESSAVG: 44166500 47.364 7.54368 -6.81198 4.21784 -38.3025 6.05243 -7.88917 9.07963 19.6148 TIMING: 44166500 CPU: 26922.3, 0.00899254/step Wall: 26922.3, 0.00899253/step, 14.5717 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44166500 1869.2093 10324.4646 6905.1043 82.9679 -67637.9912 -624.5391 0.0000 0.0000 21998.1980 -27082.5862 310.8676 -49080.7842 -26921.5073 310.2165 164.1506 205.4557 311506.2893 10.5961 9.5588 LDB: ============= START OF LOAD BALANCING ============== 26927.8 LDB: ============== END OF LOAD BALANCING =============== 26927.8 LDB: =============== DONE WITH MIGRATION ================ 26927.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26928.2 LDB: Largest compute 2520 load 0.036735 is 12.2% of average load 0.300525 LDB: Average compute 0.011332 is 3.8% of average load 0.300525 LDB: TIME 26928.2 LOAD: AVG 0.300525 MAX 0.322611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26928.2 LOAD: AVG 0.300525 MAX 0.322611 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26928.2 LOAD: AVG 0.300525 MAX 0.318021 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26928.2 LDB: =============== DONE WITH MIGRATION ================ 26928.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44167000 -305.161 101.37 331.025 101.37 -187.751 -36.2604 331.025 -36.2604 -195.645 GPRESSURE: 44167000 -337.133 -59.2537 199.618 -56.2371 -50.6102 -54.5998 199.868 -35.1395 -259.687 PRESSAVG: 44167000 35.8957 -26.3794 -48.6329 -26.3794 -49.0769 -33.7425 -48.6329 -33.7425 4.94801 GPRESSAVG: 44167000 37.389 -29.8458 -48.214 -23.6389 -49.6909 -35.0425 -47.3164 -31.9476 3.90784 TIMING: 44167000 CPU: 26926.8, 0.00893504/step Wall: 26926.8, 0.00893504/step, 14.4772 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44167000 1906.2662 10271.7798 6893.8197 83.9003 -67433.4416 -614.9646 0.0000 0.0000 22133.5340 -26759.1062 312.7801 -48892.6402 -26591.1741 311.4570 -229.5192 -215.8101 312295.1603 -2.7444 -2.7980 PRESSURE: 44167500 186.325 -168.407 374.235 -168.407 -283.498 277.764 374.235 277.764 -41.7356 GPRESSURE: 44167500 135.659 -262.418 349.074 -75.6622 -212.981 350.812 285.556 241.928 44.1929 PRESSAVG: 44167500 9.16182 -59.1162 -35.7609 -59.1162 -8.27517 53.5629 -35.7609 53.5629 -38.7473 GPRESSAVG: 44167500 9.30971 -57.2266 -37.0709 -60.299 -9.11881 55.829 -34.3547 55.213 -40.5757 TIMING: 44167500 CPU: 26931.3, 0.00894533/step Wall: 26931.3, 0.00894533/step, 14.4927 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44167500 1878.8446 10213.9035 6911.9416 79.9283 -67534.4475 -595.8518 0.0000 0.0000 21905.2110 -27140.4703 309.5536 -49045.6813 -26964.2885 311.1038 -46.3028 -11.0431 312183.2581 -12.6202 -13.4616 PRESSURE: 44168000 -444.133 -44.9103 -67.4081 -44.9103 14.7596 -203.891 -67.4081 -203.891 -1312.11 GPRESSURE: 44168000 -386.026 -133.007 65.091 -130.442 0.0859791 -156.912 -45.6672 -108.385 -1250.92 PRESSAVG: 44168000 -80.5555 -47.0447 37.9255 -47.0447 50.8311 -22.0212 37.9255 -22.0212 22.1226 GPRESSAVG: 44168000 -81.4413 -51.3437 38.3263 -48.499 52.3686 -21.8057 37.9646 -21.6749 20.7453 TIMING: 44168000 CPU: 26935.8, 0.0089968/step Wall: 26935.8, 0.0089968/step, 14.5748 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44168000 1877.9940 10354.2127 6901.8775 75.3391 -67634.1360 -704.8862 0.0000 0.0000 22051.2686 -27078.3302 311.6176 -49129.5988 -26901.5443 310.8379 -580.4945 -545.6197 311704.0664 -2.5339 -2.7758 PRESSURE: 44168500 316.863 -221.206 74.9227 -221.206 -774.533 -85.3088 74.9227 -85.3088 -567.913 GPRESSURE: 44168500 270.263 -318.789 85.873 -251.957 -734.163 -14.2932 244.851 -75.1675 -480.78 PRESSAVG: 44168500 3.42723 -72.5504 -45.2035 -72.5504 -3.02564 36.3439 -45.2035 36.3439 34.4434 GPRESSAVG: 44168500 4.04625 -72.0748 -44.5299 -70.5781 -2.69235 37.2603 -45.1975 35.1903 35.0749 TIMING: 44168500 CPU: 26940.3, 0.00899162/step Wall: 26940.3, 0.00899162/step, 14.5652 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44168500 1877.5568 10406.9541 6881.6344 86.8158 -67354.3984 -831.3499 0.0000 0.0000 21854.4462 -27078.3409 308.8362 -48932.7871 -26914.3389 310.0697 -341.8611 -314.8934 311855.7977 11.6150 12.1429 LDB: ============= START OF LOAD BALANCING ============== 26942.2 LDB: ============== END OF LOAD BALANCING =============== 26942.2 LDB: =============== DONE WITH MIGRATION ================ 26942.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26942.6 LDB: Largest compute 280 load 0.038157 is 12.7% of average load 0.300303 LDB: Average compute 0.011333 is 3.8% of average load 0.300303 LDB: TIME 26942.6 LOAD: AVG 0.300303 MAX 0.328863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26942.6 LOAD: AVG 0.300303 MAX 0.328863 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26942.6 LOAD: AVG 0.300303 MAX 0.317466 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26942.6 LDB: =============== DONE WITH MIGRATION ================ 26942.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44169000 -487.124 20.1265 99.3738 20.1265 -112.48 -161.882 99.3738 -161.882 -789.228 GPRESSURE: 44169000 -481.885 -106.715 185.739 128.599 -179.626 -85.5795 144.809 -60.0821 -646.076 PRESSAVG: 44169000 53.339 -36.7416 48.4685 -36.7416 -50.7779 -14.5941 48.4685 -14.5941 -2.04804 GPRESSAVG: 44169000 52.8087 -37.2526 47.8873 -37.5107 -53.0008 -16.7764 48.8925 -15.3427 -0.905732 TIMING: 44169000 CPU: 26944.8, 0.00900406/step Wall: 26944.8, 0.00900406/step, 14.5841 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44169000 1877.9884 10360.9000 6926.0097 73.0926 -67669.1950 -699.7024 0.0000 0.0000 22118.9777 -27011.9291 312.5744 -49130.9068 -26841.0271 311.1545 -462.9441 -435.8621 310723.7586 0.1710 -0.3659 PRESSURE: 44169500 93.2418 -275.248 -443.179 -275.248 345.865 -169.633 -443.179 -169.633 325.021 GPRESSURE: 44169500 152.326 -165.381 -401.296 -298.576 274.422 -66.7822 -290.083 -233.618 312.121 PRESSAVG: 44169500 32.5725 -60.828 -10.2787 -60.828 -19.6171 -14.0883 -10.2787 -14.0883 -5.88543 GPRESSAVG: 44169500 34.0813 -61.9602 -8.95991 -59.8206 -20.0625 -13.52 -9.60242 -13.6162 -7.80419 TIMING: 44169500 CPU: 26949.3, 0.00899889/step Wall: 26949.3, 0.00899889/step, 14.5745 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44169500 1880.9513 10400.5056 6911.3553 75.8858 -67711.0043 -743.5275 0.0000 0.0000 21968.9449 -27216.8889 310.4543 -49185.8338 -27047.2856 310.1150 254.7094 246.2897 310393.5249 2.3567 2.0715 WRITING COORDINATES TO DCD FILE AT STEP 44170000 WRITING COORDINATES TO RESTART FILE AT STEP 44170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44170000 -395.242 -222.506 230.908 -222.506 106.226 -18.535 230.908 -18.535 -428.745 GPRESSURE: 44170000 -376.94 -278.653 224.927 -198.551 190.457 -46.8676 188.646 182.796 -456.192 PRESSAVG: 44170000 -5.82874 -90.524 -1.49935 -90.524 11.6859 -54.2048 -1.49935 -54.2048 -1.95299 GPRESSAVG: 44170000 -4.66493 -91.1261 -0.956043 -91.2543 11.2927 -54.52 -1.90465 -51.8631 -1.84926 TIMING: 44170000 CPU: 26953.7, 0.00894918/step Wall: 26953.7, 0.00894919/step, 14.4927 hours remaining, 3732.339844 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: 44170000 1850.6463 10390.6921 6909.9461 81.4400 -67808.0489 -730.1643 0.0000 0.0000 21753.5619 -27551.9267 307.4106 -49305.4886 -27384.8639 308.3170 -239.2535 -214.2250 310625.3200 1.3014 1.5928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44170000 LDB: ============= START OF LOAD BALANCING ============== 26956.6 LDB: ============== END OF LOAD BALANCING =============== 26956.6 LDB: =============== DONE WITH MIGRATION ================ 26956.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26956.9 LDB: Largest compute 280 load 0.038833 is 12.9% of average load 0.301877 LDB: Average compute 0.011385 is 3.8% of average load 0.301877 LDB: TIME 26956.9 LOAD: AVG 0.301877 MAX 0.329607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26956.9 LOAD: AVG 0.301877 MAX 0.329607 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26956.9 LOAD: AVG 0.301877 MAX 0.319977 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26957 LDB: =============== DONE WITH MIGRATION ================ 26957 Info: useSync: 1 useProxySync: 0 PRESSURE: 44170500 -152.527 -133.55 17.221 -133.55 -374.14 -491.757 17.221 -491.757 -625.311 GPRESSURE: 44170500 -142.096 -144.237 88.3023 -71.9163 -252.168 -270.911 -8.58821 -420.34 -648.853 PRESSAVG: 44170500 24.7009 -75.5312 16.0243 -75.5312 2.21981 -62.0913 16.0243 -62.0913 -4.69061 GPRESSAVG: 44170500 22.5743 -75.3746 14.3903 -76.7338 1.98279 -61.152 14.3294 -63.4706 -4.71205 TIMING: 44170500 CPU: 26958.2, 0.00901215/step Wall: 26958.2, 0.00901215/step, 14.5934 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44170500 1841.0394 10298.5914 6904.3975 84.8673 -67831.6350 -561.6185 0.0000 0.0000 21891.6632 -27372.6948 309.3621 -49264.3579 -27192.6378 309.3092 -383.9926 -347.7060 310022.9026 7.4100 6.6150 PRESSURE: 44171000 -377.19 -35.847 -150.848 -35.847 -215.275 -30.1484 -150.848 -30.1484 -32.3108 GPRESSURE: 44171000 -392.312 218.435 -54.6466 -117.486 -147.659 174.203 -207.942 -172.943 8.60226 PRESSAVG: 44171000 67.1787 -99.9621 -38.039 -99.9621 -42.0434 15.0386 -38.039 15.0386 -22.1093 GPRESSAVG: 44171000 66.9056 -100.348 -37.9401 -101.163 -41.4404 13.7355 -36.5191 15.0735 -21.8145 TIMING: 44171000 CPU: 26962.7, 0.00898767/step Wall: 26962.7, 0.00898767/step, 14.5525 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44171000 1813.2320 10303.9276 6902.3320 82.0698 -67552.3543 -732.4556 0.0000 0.0000 22081.6305 -27101.6180 312.0467 -49183.2484 -26927.4484 309.6869 -208.2588 -177.1227 311444.7002 1.0087 1.2169 PRESSURE: 44171500 -282.547 309.336 -0.440576 309.336 -215.364 -71.3598 -0.440576 -71.3598 134.101 GPRESSURE: 44171500 -65.7341 -58.493 -46.2309 191.851 -280.785 16.2608 74.5103 213.141 34.8516 PRESSAVG: 44171500 -6.60831 -11.7065 -49.3435 -11.7065 30.3652 -14.6725 -49.3435 -14.6725 -23.2056 GPRESSAVG: 44171500 -4.54877 -9.71285 -48.5669 -12.157 31.3665 -12.9172 -49.1884 -13.5187 -22.828 TIMING: 44171500 CPU: 26967.2, 0.00890861/step Wall: 26967.2, 0.00890861/step, 14.4233 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44171500 1822.6231 10289.1876 6921.4725 82.4793 -67598.7067 -802.5000 0.0000 0.0000 22067.1593 -27218.2849 311.8422 -49285.4442 -27051.3162 310.1404 -121.2699 -103.8892 310553.4983 0.1837 1.3299 LDB: ============= START OF LOAD BALANCING ============== 26970.9 LDB: ============== END OF LOAD BALANCING =============== 26970.9 LDB: =============== DONE WITH MIGRATION ================ 26970.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26971.3 LDB: Largest compute 2548 load 0.037914 is 12.6% of average load 0.301334 LDB: Average compute 0.011368 is 3.8% of average load 0.301334 LDB: TIME 26971.3 LOAD: AVG 0.301334 MAX 0.324258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26971.3 LOAD: AVG 0.301334 MAX 0.324258 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26971.3 LOAD: AVG 0.301334 MAX 0.319282 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26971.3 LDB: =============== DONE WITH MIGRATION ================ 26971.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44172000 295.918 115.609 -157.564 115.609 536.095 -154.07 -157.564 -154.07 -453.083 GPRESSURE: 44172000 232.021 73.5154 -12.1709 153.744 500.411 17.8395 -186.099 21.3837 -340.052 PRESSAVG: 44172000 25.9723 -52.0838 -47.9546 -52.0838 -15.6475 6.8891 -47.9546 6.8891 10.3307 GPRESSAVG: 44172000 25.5948 -51.7841 -49.491 -51.2774 -16.6672 7.34618 -47.7824 9.67365 11.2405 TIMING: 44172000 CPU: 26971.7, 0.00895117/step Wall: 26971.7, 0.00895118/step, 14.491 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44172000 1860.6263 10388.5366 6916.8934 78.9337 -67709.1500 -666.2474 0.0000 0.0000 22056.9536 -27073.4538 311.6979 -49130.4075 -26896.6565 311.0066 126.3100 130.7933 311228.9588 6.8852 6.7227 PRESSURE: 44172500 494.112 -21.9619 -71.6256 -21.9619 -902.37 220.259 -71.6256 220.259 113.059 GPRESSURE: 44172500 480.444 -130.077 -73.2283 -45.0986 -816.549 27.2527 -207.613 300.748 143.914 PRESSAVG: 44172500 94.0373 14.6847 33.2621 14.6847 -72.0427 -1.22725 33.2621 -1.22725 -5.24566 GPRESSAVG: 44172500 93.9386 13.1606 32.9832 15.0243 -73.1249 -0.848622 33.3659 -2.12702 -6.12895 TIMING: 44172500 CPU: 26976.1, 0.00890325/step Wall: 26976.1, 0.00890324/step, 14.4121 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44172500 1885.2538 10317.9077 6918.8533 92.0838 -67599.0806 -825.1268 0.0000 0.0000 21966.4243 -27243.6844 310.4186 -49210.1088 -27073.2786 311.5857 -98.3997 -64.0638 310276.1084 5.5830 4.8949 PRESSURE: 44173000 15.5576 212.325 -18.3747 212.325 414.552 18.6283 -18.3747 18.6283 23.7405 GPRESSURE: 44173000 56.0452 63.0007 -34.9869 223.092 317.526 10.9663 20.2706 116.663 49.5236 PRESSAVG: 44173000 19.9658 14.7546 -54.6946 14.7546 -16.7237 40.3331 -54.6946 40.3331 9.14252 GPRESSAVG: 44173000 20.6006 14.4568 -56.2721 14.122 -18.1276 40.9523 -53.3193 41.4964 9.84246 TIMING: 44173000 CPU: 26980.6, 0.00889634/step Wall: 26980.6, 0.00889635/step, 14.3997 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44173000 1868.4085 10450.4857 6871.0300 80.3565 -67669.0375 -737.1458 0.0000 0.0000 21893.1819 -27242.7207 309.3836 -49135.9026 -27069.9076 311.0168 151.2835 141.0315 311406.7605 4.1282 4.1052 LDB: ============= START OF LOAD BALANCING ============== 26985.2 LDB: ============== END OF LOAD BALANCING =============== 26985.2 LDB: =============== DONE WITH MIGRATION ================ 26985.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26985.5 LDB: Largest compute 280 load 0.037159 is 12.3% of average load 0.301553 LDB: Average compute 0.011372 is 3.8% of average load 0.301553 LDB: TIME 26985.5 LOAD: AVG 0.301553 MAX 0.325589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26985.5 LOAD: AVG 0.301553 MAX 0.325589 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26985.5 LOAD: AVG 0.301553 MAX 0.319501 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26985.5 LDB: =============== DONE WITH MIGRATION ================ 26985.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44173500 -36.0726 -245.181 4.15728 -245.181 -445.159 -295.305 4.15728 -295.305 -178.601 GPRESSURE: 44173500 -116.447 -257.094 22.6264 -239.173 -578.623 -507.909 -34.8706 -124.174 95.8259 PRESSAVG: 44173500 -10.0646 1.55875 -49.548 1.55875 -35.6993 5.97079 -49.548 5.97079 -6.02191 GPRESSAVG: 44173500 -11.4771 2.94218 -50.3356 1.28343 -35.0147 4.78437 -50.3569 4.85977 -6.63367 TIMING: 44173500 CPU: 26985, 0.00895042/step Wall: 26985, 0.00895042/step, 14.486 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44173500 1891.4647 10507.0608 6884.8501 81.8925 -67719.4518 -653.4244 0.0000 0.0000 21922.6148 -27084.9934 309.7995 -49007.6082 -26913.5831 310.5333 -219.9443 -199.7480 311049.7982 -17.2619 -17.7085 PRESSURE: 44174000 -450.971 -635.687 -190.587 -635.687 552.071 -362.106 -190.587 -362.106 262.856 GPRESSURE: 44174000 -469.006 -380.668 -62.1628 -571.088 507.462 -237.161 -157.015 -344.979 324.91 PRESSAVG: 44174000 -105.707 -28.2359 12.6395 -28.2359 46.6536 -32.2442 12.6395 -32.2442 -8.66415 GPRESSAVG: 44174000 -106.272 -29.6826 11.1756 -29.7449 47.2669 -30.0944 14.7109 -35.6549 -8.20964 TIMING: 44174000 CPU: 26989.5, 0.00900129/step Wall: 26989.5, 0.00900129/step, 14.5671 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44174000 1821.0502 10401.8002 6933.7231 78.4647 -67868.0615 -435.7796 0.0000 0.0000 21855.1346 -27213.6683 308.8459 -49068.8029 -27040.7328 310.7568 121.3189 121.1220 311639.1735 -22.5726 -22.4050 PRESSURE: 44174500 -375.165 248.523 -415.609 248.523 -106.081 -241.197 -415.609 -241.197 115.792 GPRESSURE: 44174500 -595.48 242.804 -330.553 225.136 59.0041 -214.886 -409.69 -435.673 207.041 PRESSAVG: 44174500 7.36692 -53.9203 -5.86458 -53.9203 19.0056 -19.2046 -5.86458 -19.2046 9.42209 GPRESSAVG: 44174500 6.1934 -53.3116 -5.65912 -54.1841 18.9473 -19.561 -6.54388 -23.1866 11.2748 TIMING: 44174500 CPU: 26994, 0.00892079/step Wall: 26994, 0.00892079/step, 14.4356 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44174500 1882.3909 10386.1962 6939.4420 88.1767 -67768.5105 -634.3912 0.0000 0.0000 21972.3183 -27134.3775 310.5019 -49106.6958 -26958.4028 309.3116 -121.8177 -109.8114 311689.2119 11.9315 12.1385 LDB: ============= START OF LOAD BALANCING ============== 26999.5 LDB: ============== END OF LOAD BALANCING =============== 26999.5 LDB: =============== DONE WITH MIGRATION ================ 26999.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 26999.9 LDB: Largest compute 280 load 0.037938 is 12.6% of average load 0.301417 LDB: Average compute 0.011362 is 3.8% of average load 0.301417 LDB: TIME 26999.9 LOAD: AVG 0.301417 MAX 0.325141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 26999.9 LOAD: AVG 0.301417 MAX 0.325141 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 26999.9 LOAD: AVG 0.301417 MAX 0.319274 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 26999.9 LDB: =============== DONE WITH MIGRATION ================ 26999.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44175000 WRITING COORDINATES TO RESTART FILE AT STEP 44175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44175000 39.587 34.9273 291.112 34.9273 593.331 -254.446 291.112 -254.446 519.354 GPRESSURE: 44175000 187.07 44.6273 89.2975 111.791 449.659 -218.928 124.648 -266.587 622.022 PRESSAVG: 44175000 41.2845 -32.9202 -80.7644 -32.9202 -5.6677 -22.8992 -80.7644 -22.8992 18.4815 GPRESSAVG: 44175000 40.5228 -34.6585 -82.5927 -31.7996 -8.16612 -22.022 -80.7191 -21.1297 18.2476 TIMING: 44175000 CPU: 26998.5, 0.00901167/step Wall: 26998.5, 0.00901167/step, 14.5814 hours remaining, 3732.339844 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: 44175000 1943.0834 10414.8367 6928.4296 77.7767 -67890.1860 -433.6862 0.0000 0.0000 22079.1745 -26880.5713 312.0120 -48959.7459 -26711.3525 310.8703 384.0906 419.5838 311167.9268 18.0328 16.8681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44175000 PRESSURE: 44175500 -155.597 66.6301 -165.292 66.6301 534.747 -267.557 -165.292 -267.557 478.07 GPRESSURE: 44175500 39.0429 97.3431 6.01562 133.053 343.955 -386.698 -340.293 -382.079 416.867 PRESSAVG: 44175500 41.658 -94.6758 -54.4295 -94.6758 -19.7154 -15.6627 -54.4295 -15.6627 11.7621 GPRESSAVG: 44175500 41.764 -91.6845 -53.9933 -97.1278 -18.8409 -14.888 -54.2679 -17.3557 11.7813 TIMING: 44175500 CPU: 27003, 0.00889322/step Wall: 27003, 0.00889322/step, 14.3885 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44175500 1888.5764 10379.8006 6912.2980 75.4548 -67887.9736 -625.9305 0.0000 0.0000 21985.6507 -27272.1235 310.6903 -49257.7742 -27098.6248 310.1398 285.7401 266.6216 310031.7769 11.2349 11.5681 PRESSURE: 44176000 -661.769 301.642 374.033 301.642 -436.294 99.0715 374.033 99.0715 -254.257 GPRESSURE: 44176000 -761.626 170.504 197.638 255.654 -284.749 246.584 119.901 202.356 -254.06 PRESSAVG: 44176000 25.8325 -29.0062 10.4273 -29.0062 14.4916 3.65354 10.4273 3.65354 -9.02505 GPRESSAVG: 44176000 23.6826 -26.616 9.90187 -28.6233 16.4363 1.74901 10.0316 1.73338 -11.1096 TIMING: 44176000 CPU: 27007.4, 0.00897166/step Wall: 27007.4, 0.00897166/step, 14.5142 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44176000 1868.2785 10243.5681 6913.8936 74.4336 -67780.5473 -599.9814 0.0000 0.0000 21763.9529 -27516.4019 307.5574 -49280.3548 -27340.1185 309.3971 -450.7731 -433.4781 311473.4459 10.4330 9.6697 PRESSURE: 44176500 -281.302 -68.8936 429.008 -68.8936 -1191.92 -121.322 429.008 -121.322 -807.345 GPRESSURE: 44176500 -315.791 -109.394 462.356 -143.755 -1187.84 91.3647 247.168 -197.677 -727.634 PRESSAVG: 44176500 40.4787 -94.7748 -58.6723 -94.7748 -19.2858 -36.3287 -58.6723 -36.3287 7.79633 GPRESSAVG: 44176500 41.0138 -93.8247 -59.5015 -96.3056 -20.6744 -36.5255 -58.7096 -34.1549 7.92837 TIMING: 44176500 CPU: 27011.9, 0.00886317/step Wall: 27011.9, 0.00886317/step, 14.3374 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44176500 1935.3039 10424.2080 6903.6270 81.4713 -67771.2831 -715.1914 0.0000 0.0000 21898.8983 -27242.9661 309.4644 -49141.8643 -27081.1149 309.5461 -760.1903 -743.7537 309856.2658 9.6631 9.4226 LDB: ============= START OF LOAD BALANCING ============== 27013.8 LDB: ============== END OF LOAD BALANCING =============== 27013.8 LDB: =============== DONE WITH MIGRATION ================ 27013.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27014.2 LDB: Largest compute 2542 load 0.037857 is 12.6% of average load 0.301320 LDB: Average compute 0.011391 is 3.8% of average load 0.301320 LDB: TIME 27014.2 LOAD: AVG 0.30132 MAX 0.32416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27014.2 LOAD: AVG 0.30132 MAX 0.32416 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27014.2 LOAD: AVG 0.30132 MAX 0.319282 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27014.2 LDB: =============== DONE WITH MIGRATION ================ 27014.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44177000 453.413 -582.517 -105.272 -582.517 -216.542 -428.409 -105.272 -428.409 -501.139 GPRESSURE: 44177000 369.083 -516.157 -81.1113 -715.448 -16.9243 -514.252 -292.201 -302.758 -519.519 PRESSAVG: 44177000 69.095 -83.5347 -32.3263 -83.5347 -13.0999 -3.67534 -32.3263 -3.67534 6.1749 GPRESSAVG: 44177000 68.7821 -83.8486 -31.7199 -81.434 -12.0761 -2.58771 -31.6465 -4.21844 6.41636 TIMING: 44177000 CPU: 27016.3, 0.00895837/step Wall: 27016.3, 0.00895837/step, 14.4902 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44177000 1903.8252 10345.6555 6875.2851 79.1998 -67706.9945 -649.7555 0.0000 0.0000 21817.3949 -27335.3894 308.3126 -49152.7844 -27168.7221 310.5218 -88.0896 -55.7869 310653.0184 20.7233 21.0408 PRESSURE: 44177500 798.262 -106.608 -346.689 -106.608 -27.4966 87.9322 -346.689 87.9322 -7.78684 GPRESSURE: 44177500 854.987 -79.0356 -301.018 -355.348 -15.225 146.594 -189.299 99.424 5.24385 PRESSAVG: 44177500 34.9322 -106.585 -62.0494 -106.585 -15.9438 10.5894 -62.0494 10.5894 5.46355 GPRESSAVG: 44177500 34.3775 -104.203 -60.0083 -108.176 -16.7634 10.0522 -60.6897 9.12942 8.1235 TIMING: 44177500 CPU: 27020.8, 0.00891077/step Wall: 27020.8, 0.00891077/step, 14.4119 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44177500 1814.9335 10345.8921 6918.0689 81.5669 -67686.1299 -673.3332 0.0000 0.0000 21819.2344 -27379.7673 308.3386 -49199.0016 -27208.8370 308.5725 254.3263 281.6686 311245.0178 8.1507 8.5792 PRESSURE: 44178000 -550.528 -392.524 334.569 -392.524 341.185 0.529297 334.569 0.529297 -497.577 GPRESSURE: 44178000 -545.334 -261.965 260.035 -257.554 170.711 -121.647 307.159 87.0006 -326.46 PRESSAVG: 44178000 -14.0948 -92.6072 42.7034 -92.6072 -13.1594 -4.68448 42.7034 -4.68448 17.4151 GPRESSAVG: 44178000 -14.0913 -92.8401 42.2423 -92.2844 -11.297 -3.67634 41.7138 -4.42992 17.0828 TIMING: 44178000 CPU: 27025.3, 0.00891918/step Wall: 27025.3, 0.00891918/step, 14.4243 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44178000 1919.5380 10471.2115 6867.6435 79.2822 -67703.6880 -868.3589 0.0000 0.0000 21784.7397 -27449.6321 307.8512 -49234.3717 -27281.5057 308.7340 -235.6401 -233.6942 310645.9423 -3.2797 -2.7685 LDB: ============= START OF LOAD BALANCING ============== 27028.1 LDB: ============== END OF LOAD BALANCING =============== 27028.1 LDB: =============== DONE WITH MIGRATION ================ 27028.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27028.5 LDB: Largest compute 2542 load 0.040553 is 13.5% of average load 0.300800 LDB: Average compute 0.011349 is 3.8% of average load 0.300800 LDB: TIME 27028.5 LOAD: AVG 0.3008 MAX 0.329624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27028.5 LOAD: AVG 0.3008 MAX 0.329624 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27028.5 LOAD: AVG 0.3008 MAX 0.318548 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27028.5 LDB: =============== DONE WITH MIGRATION ================ 27028.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44178500 121.875 -209.903 63.6381 -209.903 323.273 -148.61 63.6381 -148.61 9.90084 GPRESSURE: 44178500 188.367 -390.915 164.068 -142.969 380.042 -69.5006 -56.3191 -11.1876 -76.3756 PRESSAVG: 44178500 -7.42092 -58.4843 68.5761 -58.4843 -11.7632 23.8916 68.5761 23.8916 -4.78959 GPRESSAVG: 44178500 -6.94933 -59.2963 67.2546 -57.7022 -12.7872 23.679 69.2641 22.3029 -4.71848 TIMING: 44178500 CPU: 27029.7, 0.00894947/step Wall: 27029.7, 0.00894947/step, 14.472 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44178500 1836.1775 10336.4565 6918.4389 93.8835 -67873.4277 -596.4233 0.0000 0.0000 21805.6740 -27479.2206 308.1470 -49284.8947 -27310.7570 309.0792 151.6828 164.0113 311252.2574 -7.9912 -8.1517 PRESSURE: 44179000 -807.898 -19.1465 -196.257 -19.1465 368.778 -223.161 -196.257 -223.161 -184.78 GPRESSURE: 44179000 -715.188 63.9917 66.0823 112.273 402.895 -134.629 -121.911 -68.9947 -309.335 PRESSAVG: 44179000 -7.34191 -34.2942 -0.773406 -34.2942 -27.7726 -90.3981 -0.773406 -90.3981 -8.74522 GPRESSAVG: 44179000 -7.41821 -32.277 -0.776579 -35.2826 -28.3996 -89.6945 2.66331 -91.2648 -8.39536 TIMING: 44179000 CPU: 27034.2, 0.00892919/step Wall: 27034.2, 0.00892919/step, 14.438 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44179000 1878.1156 10424.1742 6863.5762 82.6276 -67636.9706 -683.4207 0.0000 0.0000 21944.8430 -27127.0546 310.1137 -49071.8976 -26952.1977 310.5149 -207.9669 -207.2095 310576.8459 -14.6199 -14.7377 PRESSURE: 44179500 -115.194 72.2186 -53.7541 72.2186 -672.327 348.152 -53.7541 348.152 -685.943 GPRESSURE: 44179500 -244.298 48.997 -128.791 123.189 -512.557 216.011 -152.853 285.247 -647.495 PRESSAVG: 44179500 3.3467 -24.5269 30.5394 -24.5269 -23.1598 21.3375 30.5394 21.3375 -27.6182 GPRESSAVG: 44179500 2.27721 -22.1834 28.6132 -25.1301 -21.367 19.4151 29.094 21.6169 -30.9609 TIMING: 44179500 CPU: 27038.7, 0.008971/step Wall: 27038.7, 0.008971/step, 14.5044 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44179500 1889.8500 10451.4974 6960.5651 81.7585 -67610.8285 -763.6409 0.0000 0.0000 21847.7595 -27143.0390 308.7417 -48990.7985 -26973.9754 310.1821 -491.1548 -468.1169 310720.4263 -15.8104 -16.6836 LDB: ============= START OF LOAD BALANCING ============== 27042.4 LDB: ============== END OF LOAD BALANCING =============== 27042.4 LDB: =============== DONE WITH MIGRATION ================ 27042.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27042.8 LDB: Largest compute 90 load 0.036790 is 12.2% of average load 0.300596 LDB: Average compute 0.011358 is 3.8% of average load 0.300596 LDB: TIME 27042.8 LOAD: AVG 0.300596 MAX 0.32198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27042.8 LOAD: AVG 0.300596 MAX 0.32198 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27042.8 LOAD: AVG 0.300596 MAX 0.318533 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27042.8 LDB: =============== DONE WITH MIGRATION ================ 27042.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44180000 WRITING COORDINATES TO RESTART FILE AT STEP 44180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44180000 509.413 33.971 -212.824 33.971 -53.7653 389.159 -212.824 389.159 112.234 GPRESSURE: 44180000 510.292 -31.1617 -230.708 92.4764 77.6234 272.922 -41.564 284.384 86.8953 PRESSAVG: 44180000 25.259 -95.3034 8.1714 -95.3034 -7.24324 22.8719 8.1714 22.8719 -8.67974 GPRESSAVG: 44180000 25.7129 -93.9214 10.2184 -96.0149 -7.24241 23.0063 10.3826 23.2603 -8.56313 TIMING: 44180000 CPU: 27043.2, 0.00896171/step Wall: 27043.2, 0.00896171/step, 14.4881 hours remaining, 3732.339844 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: 44180000 1921.7946 10415.1184 6978.5102 87.2482 -67859.3468 -501.0201 0.0000 0.0000 21858.1808 -27099.5145 308.8890 -48957.6953 -26929.2615 310.7512 189.2939 224.9368 309952.4480 3.1120 3.3025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44180000 PRESSURE: 44180500 119.982 -21.7391 -113.874 -21.7391 116.128 -569.702 -113.874 -569.702 142.894 GPRESSURE: 44180500 107.902 56.184 15.9574 37.1329 167.232 -613.697 -35.4858 -563.825 201.93 PRESSAVG: 44180500 -18.0838 -41.2909 -0.52001 -41.2909 12.4575 -54.1707 -0.52001 -54.1707 13.5039 GPRESSAVG: 44180500 -16.498 -41.5995 0.0712973 -43.3717 12.652 -54.724 -2.12897 -55.5183 13.3195 TIMING: 44180500 CPU: 27047.6, 0.00893854/step Wall: 27047.6, 0.00893854/step, 14.4494 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44180500 1824.4449 10343.6330 6913.4557 81.3856 -67831.3133 -608.6445 0.0000 0.0000 21890.3628 -27386.6757 309.3438 -49277.0385 -27221.5538 309.8782 126.3345 159.0212 309834.8848 2.6259 3.1578 PRESSURE: 44181000 -194.774 113.774 -292.628 113.774 -143.013 197.05 -292.628 197.05 -545.644 GPRESSURE: 44181000 -162.759 -14.4926 -221.562 -12.7282 -170.333 164.421 -176.39 129.487 -542.295 PRESSAVG: 44181000 18.0161 10.6011 10.8239 10.6011 6.95216 -79.0185 10.8239 -79.0185 8.85111 GPRESSAVG: 44181000 16.5266 8.57245 10.631 11.0672 6.2633 -80.8949 10.1556 -77.331 9.32332 TIMING: 44181000 CPU: 27052.1, 0.00895712/step Wall: 27052.1, 0.00895712/step, 14.4782 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44181000 1883.7027 10365.3482 6876.0236 83.6919 -67823.9645 -676.2995 0.0000 0.0000 21898.8275 -27392.6701 309.4634 -49291.4976 -27222.9262 308.6900 -294.4770 -291.7959 310122.7482 11.2731 10.7044 LDB: ============= START OF LOAD BALANCING ============== 27056.7 LDB: ============== END OF LOAD BALANCING =============== 27056.7 LDB: =============== DONE WITH MIGRATION ================ 27056.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27057.1 LDB: Largest compute 2549 load 0.039284 is 13.1% of average load 0.300291 LDB: Average compute 0.011324 is 3.8% of average load 0.300291 LDB: TIME 27057.1 LOAD: AVG 0.300291 MAX 0.329952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27057.1 LOAD: AVG 0.300291 MAX 0.329952 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27057.1 LOAD: AVG 0.300291 MAX 0.318187 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27057.1 LDB: =============== DONE WITH MIGRATION ================ 27057.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44181500 -563.625 11.2635 17.1106 11.2635 101.993 -258.919 17.1106 -258.919 -385.155 GPRESSURE: 44181500 -593.251 312.137 -64.4151 60.416 65.1199 -26.5606 48.9515 -160.002 -225.903 PRESSAVG: 44181500 3.0128 4.78876 22.7761 4.78876 -16.0865 -10.9478 22.7761 -10.9478 18.1683 GPRESSAVG: 44181500 4.68996 6.93874 23.1532 3.18988 -16.9557 -10.7828 22.5888 -12.2967 17.7625 TIMING: 44181500 CPU: 27056.6, 0.00897384/step Wall: 27056.6, 0.00897384/step, 14.504 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44181500 1885.1536 10402.4029 6912.9610 81.1672 -67739.7126 -557.0885 0.0000 0.0000 21881.9570 -27133.1594 309.2250 -49015.1164 -26951.3049 309.6619 -282.2624 -251.3446 312172.8119 1.6982 1.8323 PRESSURE: 44182000 6.97675 119.349 168.865 119.349 5.31379 163.141 168.865 163.141 274.286 GPRESSURE: 44182000 73.2591 203.497 180.571 316.65 -92.4292 15.1967 274.671 -9.41576 350.001 PRESSAVG: 44182000 -40.2364 -31.1746 30.8586 -31.1746 -1.58889 -37.3482 30.8586 -37.3482 -28.0538 GPRESSAVG: 44182000 -40.3848 -33.969 33.7619 -31.7997 -0.327792 -36.562 29.0611 -34.719 -28.2697 TIMING: 44182000 CPU: 27061.1, 0.00896258/step Wall: 27061.1, 0.00896258/step, 14.4845 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44182000 1850.9662 10347.4648 6923.6383 79.8615 -67888.0252 -658.8121 0.0000 0.0000 22246.4896 -27098.4170 314.3764 -49344.9066 -26919.8749 311.0732 95.5254 110.2770 311553.8198 -23.2931 -22.9941 PRESSURE: 44182500 223.59 -50.9729 234.767 -50.9729 -338.975 -201.609 234.767 -201.609 316.361 GPRESSURE: 44182500 158.001 -164.175 265.735 -90.7575 -231.375 -70.8093 91.6888 -385.083 322.228 PRESSAVG: 44182500 58.717 -30.5482 11.7848 -30.5482 -90.7913 -61.2395 11.7848 -61.2395 25.8901 GPRESSAVG: 44182500 58.7466 -30.607 11.0576 -31.1784 -89.1569 -60.602 11.2725 -59.3353 26.5198 TIMING: 44182500 CPU: 27065.5, 0.00888598/step Wall: 27065.5, 0.00888598/step, 14.3595 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44182500 1915.2881 10281.7298 6844.2410 98.9725 -67579.6367 -584.5734 0.0000 0.0000 21782.1146 -27241.8641 307.8141 -49023.9787 -27075.8842 310.4946 66.9920 82.9512 313073.5177 -2.0614 -1.2968 LDB: ============= START OF LOAD BALANCING ============== 27071 LDB: ============== END OF LOAD BALANCING =============== 27071 LDB: =============== DONE WITH MIGRATION ================ 27071 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27071.4 LDB: Largest compute 2605 load 0.037779 is 12.5% of average load 0.301800 LDB: Average compute 0.011361 is 3.8% of average load 0.301800 LDB: TIME 27071.4 LOAD: AVG 0.3018 MAX 0.333778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27071.4 LOAD: AVG 0.3018 MAX 0.333778 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27071.4 LOAD: AVG 0.3018 MAX 0.31963 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27071.4 LDB: =============== DONE WITH MIGRATION ================ 27071.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44183000 504.856 248.224 -21.2702 248.224 -374.088 237.673 -21.2702 237.673 -292.222 GPRESSURE: 44183000 402.697 104.417 -19.1387 124.919 -211.495 296.517 -250.112 -13.877 -208.665 PRESSAVG: 44183000 25.7991 -63.6692 71.0467 -63.6692 -39.6411 49.2167 71.0467 49.2167 24.2936 GPRESSAVG: 44183000 27.9856 -61.9662 71.5747 -63.9857 -38.7214 45.6986 70.5081 48.3532 25.1165 TIMING: 44183000 CPU: 27070, 0.00887568/step Wall: 27070, 0.00887568/step, 14.3416 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44183000 1841.7491 10311.3014 6885.7628 94.8314 -67649.2151 -742.4791 0.0000 0.0000 22059.5803 -27198.4693 311.7351 -49258.0496 -27019.7002 309.3650 -53.8181 -5.8212 310930.3823 3.4839 4.7936 PRESSURE: 44183500 -569.959 -31.6239 61.6838 -31.6239 33.6466 181.539 61.6838 181.539 383.204 GPRESSURE: 44183500 -452.37 -165.583 -74.3042 -103.572 131.9 370.226 41.5515 -30.7352 214.644 PRESSAVG: 44183500 39.7664 -53.6991 -0.857267 -53.6991 28.3841 74.3566 -0.857267 74.3566 2.8516 GPRESSAVG: 44183500 38.3563 -53.9058 -3.29811 -53.1371 28.4912 75.7468 1.94545 74.1557 4.07797 TIMING: 44183500 CPU: 27074.4, 0.0088687/step Wall: 27074.4, 0.0088687/step, 14.3291 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44183500 1913.7958 10382.8324 6865.4827 78.7520 -67968.4261 -504.1645 0.0000 0.0000 22017.6797 -27214.0480 311.1429 -49231.7277 -27055.4657 310.8731 -51.0362 -35.2754 309492.9432 23.6674 23.6419 PRESSURE: 44184000 493.954 155.188 222.468 155.188 -71.958 300.105 222.468 300.105 -308.006 GPRESSURE: 44184000 207.422 111.046 333.422 309.371 61.4452 309.179 319.121 182.151 -127.153 PRESSAVG: 44184000 -16.1307 -27.4793 -8.24013 -27.4793 -19.3599 -44.7881 -8.24013 -44.7881 5.78986 GPRESSAVG: 44184000 -17.7145 -27.7481 -6.69775 -28.1687 -20.7493 -43.9257 -9.39931 -45.6581 7.38027 TIMING: 44184000 CPU: 27078.9, 0.00893849/step Wall: 27078.9, 0.00893849/step, 14.4406 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44184000 1878.2551 10385.6126 6932.5541 72.8035 -67768.5006 -584.5852 0.0000 0.0000 21739.4696 -27344.3909 307.2114 -49083.8605 -27170.7339 310.6338 37.9968 47.2380 310002.7471 -9.9002 -10.3612 PRESSURE: 44184500 123.498 66.9748 -152.618 66.9748 -43.3937 0.279313 -152.618 0.279313 -189.09 GPRESSURE: 44184500 120.498 19.6074 -167.409 68.1035 25.6845 -11.5049 -107.185 -103.295 -137.23 PRESSAVG: 44184500 74.2707 -4.82704 15.2042 -4.82704 -17.5491 -8.57076 15.2042 -8.57076 4.81766 GPRESSAVG: 44184500 75.1104 -5.7788 15.7624 -6.4232 -16.8182 -9.87508 15.7713 -9.33984 3.96281 TIMING: 44184500 CPU: 27083.3, 0.00886224/step Wall: 27083.3, 0.00886224/step, 14.3162 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44184500 1877.3078 10233.9066 6919.3988 77.7976 -67643.5698 -688.6841 0.0000 0.0000 21777.7961 -27446.0471 307.7530 -49223.8432 -27279.2128 308.0208 -36.3285 2.9841 310497.8199 20.5131 20.7517 LDB: ============= START OF LOAD BALANCING ============== 27085.2 LDB: ============== END OF LOAD BALANCING =============== 27085.2 LDB: =============== DONE WITH MIGRATION ================ 27085.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27085.6 LDB: Largest compute 2529 load 0.036384 is 12.1% of average load 0.301864 LDB: Average compute 0.011359 is 3.8% of average load 0.301864 LDB: TIME 27085.6 LOAD: AVG 0.301864 MAX 0.333492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27085.6 LOAD: AVG 0.301864 MAX 0.333492 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27085.6 LOAD: AVG 0.301864 MAX 0.319956 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27085.6 LDB: =============== DONE WITH MIGRATION ================ 27085.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44185000 WRITING COORDINATES TO RESTART FILE AT STEP 44185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44185000 -396.526 187.243 365.201 187.243 41.5702 -457.11 365.201 -457.11 -197.86 GPRESSURE: 44185000 -469.001 388.875 261.057 269.245 99.2407 -442.953 278.803 -580.674 -94.1465 PRESSAVG: 44185000 -37.9427 -58.618 43.9586 -58.618 35.6096 4.94741 43.9586 4.94741 22.7331 GPRESSAVG: 44185000 -39.0418 -58.2309 45.706 -54.8521 33.6806 6.98005 44.4268 3.62423 24.0101 TIMING: 44185000 CPU: 27087.8, 0.00895301/step Wall: 27087.8, 0.00895302/step, 14.4616 hours remaining, 3732.339844 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: 44185000 1833.2290 10392.0444 6856.9856 90.2776 -67769.5209 -595.7611 0.0000 0.0000 22081.4424 -27111.3029 312.0440 -49192.7453 -26929.5955 309.7855 -184.2719 -154.6357 311480.5286 6.8000 6.2163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44185000 PRESSURE: 44185500 -242.484 -73.4274 360.594 -73.4274 172.098 349.285 360.594 349.285 -406.067 GPRESSURE: 44185500 -353.551 -114.979 452.646 -194.376 167.408 134.923 345.809 260.175 -250.282 PRESSAVG: 44185500 -46.2549 24.4933 52.2567 24.4933 33.4025 -15.6538 52.2567 -15.6538 -5.44745 GPRESSAVG: 44185500 -46.1133 23.597 53.4875 21.9 35.0601 -14.4685 53.0516 -14.4081 -6.29655 TIMING: 44185500 CPU: 27092.2, 0.00892644/step Wall: 27092.2, 0.00892643/step, 14.4174 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44185500 1838.6599 10421.6656 6928.1057 78.4056 -67560.6257 -752.5223 0.0000 0.0000 21959.0692 -27087.2421 310.3147 -49046.3113 -26919.9328 310.3095 -158.8175 -145.4749 311626.4448 -6.1000 -5.7833 PRESSURE: 44186000 -382.951 -91.0633 48.9747 -91.0633 -512.321 -237.025 48.9747 -237.025 494.346 GPRESSURE: 44186000 -269.262 -88.4583 31.0947 -111.311 -420.726 -63.6295 49.8981 -86.2948 373.571 PRESSAVG: 44186000 -80.5967 35.3634 -6.37083 35.3634 101.819 20.6002 -6.37083 20.6002 2.93302 GPRESSAVG: 44186000 -80.4727 35.5733 -7.98351 33.6185 101.922 20.953 -4.99054 20.9064 3.99832 TIMING: 44186000 CPU: 27096.8, 0.00903463/step Wall: 27096.8, 0.00903463/step, 14.5909 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44186000 1862.2247 10355.1841 6942.7041 71.6516 -67832.7511 -606.0752 0.0000 0.0000 21931.6102 -27275.4516 309.9267 -49207.0618 -27109.2227 310.1777 -133.6422 -105.4722 311469.2968 8.0516 8.4825 LDB: ============= START OF LOAD BALANCING ============== 27099.6 LDB: ============== END OF LOAD BALANCING =============== 27099.6 LDB: =============== DONE WITH MIGRATION ================ 27099.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27100 LDB: Largest compute 2542 load 0.037766 is 12.6% of average load 0.299102 LDB: Average compute 0.011339 is 3.8% of average load 0.299102 LDB: TIME 27100 LOAD: AVG 0.299102 MAX 0.327268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27100 LOAD: AVG 0.299102 MAX 0.327268 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27100 LOAD: AVG 0.299102 MAX 0.316797 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27100 LDB: =============== DONE WITH MIGRATION ================ 27100 Info: useSync: 1 useProxySync: 0 PRESSURE: 44186500 264.634 2.00172 322.46 2.00172 18.0253 -61.3844 322.46 -61.3844 423.86 GPRESSURE: 44186500 175.431 71.678 242.366 -46.8102 182.454 -97.8608 518.119 -63.6023 310.703 PRESSAVG: 44186500 -68.8893 -17.7263 26.7057 -17.7263 67.7131 -24.7302 26.7057 -24.7302 -22.971 GPRESSAVG: 44186500 -68.9313 -17.8933 28.8022 -16.3193 66.3855 -24.1411 26.5336 -22.7406 -22.6329 TIMING: 44186500 CPU: 27101.2, 0.00895014/step Wall: 27101.2, 0.00895014/step, 14.4532 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44186500 1889.7901 10346.1886 6929.7213 76.6940 -67533.8595 -640.6680 0.0000 0.0000 21970.1120 -26962.0215 310.4707 -48932.1335 -26790.1183 310.7243 235.5064 222.8624 312132.5679 -8.0491 -8.3929 PRESSURE: 44187000 -485.25 -332.215 300.438 -332.215 -43.4599 138.978 300.438 138.978 447.182 GPRESSURE: 44187000 -504.7 -141.546 376.963 -198.146 14.2205 160.357 441.159 100.463 429.914 PRESSAVG: 44187000 -2.39047 -27.5567 -21.4782 -27.5567 -44.0933 19.8777 -21.4782 19.8777 14.8466 GPRESSAVG: 44187000 -4.39399 -28.0302 -21.7591 -27.5638 -45.4129 18.8212 -22.6125 18.3249 14.4448 TIMING: 44187000 CPU: 27105.7, 0.00884354/step Wall: 27105.7, 0.00884354/step, 14.2799 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44187000 1896.0520 10360.1021 6841.1362 90.4259 -67528.2332 -595.4700 0.0000 0.0000 21972.6926 -26963.2945 310.5072 -48935.9871 -26795.3239 311.6542 -27.1759 -20.1883 312175.7488 -10.5457 -11.7874 PRESSURE: 44187500 442.351 -205.184 14.9152 -205.184 -459.526 -180.112 14.9152 -180.112 271.563 GPRESSURE: 44187500 399.177 -155.321 1.50704 -83.8265 -363.632 -276.088 235.732 -259.164 358.196 PRESSAVG: 44187500 -31.277 -16.4588 -37.8349 -16.4588 15.1642 -15.841 -37.8349 -15.841 -15.0442 GPRESSAVG: 44187500 -32.4566 -13.6147 -36.6621 -16.1698 14.1493 -16.2345 -40.1839 -15.4871 -14.3569 TIMING: 44187500 CPU: 27110.1, 0.0088877/step Wall: 27110.1, 0.0088877/step, 14.3499 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44187500 1861.9865 10271.2515 6952.8879 77.7899 -67460.1564 -665.5772 0.0000 0.0000 22019.5052 -26942.3124 311.1687 -48961.8177 -26760.1736 311.2648 84.7958 131.2472 310609.9347 -10.3857 -10.8880 LDB: ============= START OF LOAD BALANCING ============== 27113.8 LDB: ============== END OF LOAD BALANCING =============== 27113.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27113.8 LDB: ============= START OF LOAD BALANCING ============== 27114.2 LDB: Largest compute 280 load 0.037026 is 12.3% of average load 0.301196 LDB: Average compute 0.011341 is 3.8% of average load 0.301196 LDB: TIME 27114.2 LOAD: AVG 0.301196 MAX 0.323847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27114.2 LOAD: AVG 0.301196 MAX 0.323847 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27114.2 LOAD: AVG 0.301196 MAX 0.318569 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27114.2 LDB: =============== DONE WITH MIGRATION ================ 27114.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44188000 -440.278 425.219 216.637 425.219 -277.29 216.171 216.637 216.171 214.281 GPRESSURE: 44188000 -387.241 193.857 161.363 344.766 -224.727 0.311559 23.1695 142.946 199.109 PRESSAVG: 44188000 -15.8238 7.17631 -73.2589 7.17631 -17.9217 14.2554 -73.2589 14.2554 30.4066 GPRESSAVG: 44188000 -15.7842 5.59758 -72.9802 5.64298 -17.8516 15.233 -74.8583 16.282 27.2577 TIMING: 44188000 CPU: 27114.6, 0.00894245/step Wall: 27114.6, 0.00894245/step, 14.4371 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44188000 1823.5020 10333.8425 6932.6103 88.4049 -67555.6636 -751.0615 0.0000 0.0000 22027.2445 -27101.1210 311.2781 -49128.3654 -26925.4097 311.2866 -167.7626 -137.6193 311520.0391 -1.1129 -2.1260 PRESSURE: 44188500 -352.874 -5.84829 -48.2097 -5.84829 -597.951 -81.6368 -48.2097 -81.6368 -49.8647 GPRESSURE: 44188500 -258.027 173.597 31.3952 146.286 -647.049 -239.158 -29.0068 -8.53111 0.488033 PRESSAVG: 44188500 23.7529 28.0194 -65.872 28.0194 -12.8389 12.4586 -65.872 12.4586 -22.7192 GPRESSAVG: 44188500 23.4934 27.6899 -66.4454 29.3259 -11.9506 10.3247 -63.9355 10.8845 -20.535 TIMING: 44188500 CPU: 27119, 0.00889082/step Wall: 27119, 0.00889082/step, 14.3525 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44188500 1864.5038 10324.1526 6960.1377 72.3083 -67717.9545 -691.0414 0.0000 0.0000 21822.6650 -27365.2285 308.3871 -49187.8935 -27187.1330 309.9608 -333.5633 -301.5295 312315.8889 -3.9351 -2.9974 PRESSURE: 44189000 355.433 -219.781 274.916 -219.781 163.92 -177.244 274.916 -177.244 959.388 GPRESSURE: 44189000 373.331 -287.007 234.403 -174.959 157.125 52.1075 123.505 -418.425 936.84 PRESSAVG: 44189000 20.6951 -3.61921 -69.9068 -3.61921 -41.5763 -15.9337 -69.9068 -15.9337 2.5545 GPRESSAVG: 44189000 21.4712 -5.83688 -70.0446 -4.96487 -40.5983 -14.2278 -68.601 -16.4678 3.45255 TIMING: 44189000 CPU: 27123.5, 0.00897008/step Wall: 27123.5, 0.00897008/step, 14.4792 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44189000 1858.6388 10336.4916 6946.0581 94.2518 -68035.0563 -379.1151 0.0000 0.0000 22026.6103 -27152.1207 311.2692 -49178.7310 -26972.9136 311.1157 492.9136 489.0985 311079.1522 -6.1089 -5.2248 LDB: ============= START OF LOAD BALANCING ============== 27128.1 LDB: ============== END OF LOAD BALANCING =============== 27128.1 LDB: =============== DONE WITH MIGRATION ================ 27128.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27128.5 LDB: Largest compute 2501 load 0.037006 is 12.3% of average load 0.301559 LDB: Average compute 0.011385 is 3.8% of average load 0.301559 LDB: TIME 27128.5 LOAD: AVG 0.301559 MAX 0.322572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27128.5 LOAD: AVG 0.301559 MAX 0.322572 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27128.5 LOAD: AVG 0.301559 MAX 0.319494 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27128.5 LDB: =============== DONE WITH MIGRATION ================ 27128.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44189500 -66.4439 -692.486 400.962 -692.486 -336.835 -75.5707 400.962 -75.5707 33.2363 GPRESSURE: 44189500 -2.31218 -551.98 251.733 -686.047 -339.621 -108.667 461.815 116.218 30.8124 PRESSAVG: 44189500 -70.4792 42.5794 -54.183 42.5794 82.9934 -22.6597 -54.183 -22.6597 -19.7643 GPRESSAVG: 44189500 -70.9932 44.6999 -54.5854 41.056 84.0474 -25.2465 -55.0917 -20.4381 -18.8239 TIMING: 44189500 CPU: 27128, 0.00893703/step Wall: 27128, 0.00893703/step, 14.4246 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44189500 1872.8860 10233.1866 6927.9406 87.2531 -67950.7232 -597.7543 0.0000 0.0000 21813.5658 -27613.6455 308.2585 -49427.2113 -27444.9323 309.6714 -123.3474 -103.7071 310660.5387 -2.4167 -1.9232 WRITING COORDINATES TO DCD FILE AT STEP 44190000 WRITING COORDINATES TO RESTART FILE AT STEP 44190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44190000 -373.396 -106.11 -442.067 -106.11 236.24 -289.84 -442.067 -289.84 -156.856 GPRESSURE: 44190000 -283.188 -83.3196 -410.549 -61.5901 143.493 -240.633 -343.972 -367.429 -99.041 PRESSAVG: 44190000 -21.2682 8.13195 -16.0758 8.13195 35.5315 -29.0688 -16.0758 -29.0688 3.70869 GPRESSAVG: 44190000 -20.3676 7.46586 -15.4362 10.3694 34.7073 -27.9951 -17.2215 -31.9513 3.24086 TIMING: 44190000 CPU: 27132.5, 0.00912876/step Wall: 27132.5, 0.00912876/step, 14.7328 hours remaining, 3732.339844 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: 44190000 1846.0679 10326.7819 6940.5771 78.2939 -67799.4393 -753.1719 0.0000 0.0000 21977.7595 -27383.1309 310.5788 -49360.8904 -27207.8522 308.8538 -98.0038 -79.5789 310602.3047 5.9907 5.8602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44190000 PRESSURE: 44190500 61.4481 10.3975 -588.902 10.3975 -232.767 115.445 -588.902 115.445 115.578 GPRESSURE: 44190500 202.753 -231.431 -501.671 71.3584 -323.105 81.0031 -619.71 12.555 82.6425 PRESSAVG: 44190500 77.7179 88.2778 -80.187 88.2778 -109.523 -35.9666 -80.187 -35.9666 -19.1368 GPRESSAVG: 44190500 77.6373 86.6187 -82.0844 89.4392 -106.745 -35.9042 -79.3804 -34.4695 -20.0904 TIMING: 44190500 CPU: 27137, 0.00886804/step Wall: 27137, 0.00886804/step, 14.3108 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44190500 1786.3176 10308.0855 6928.6042 90.0077 -67902.8943 -478.5217 0.0000 0.0000 22073.5946 -27194.8063 311.9331 -49268.4009 -27026.1880 309.9360 -18.5805 -12.5699 312202.8613 -16.9807 -16.3993 LDB: ============= START OF LOAD BALANCING ============== 27142.5 LDB: ============== END OF LOAD BALANCING =============== 27142.5 LDB: =============== DONE WITH MIGRATION ================ 27142.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27142.8 LDB: Largest compute 280 load 0.041215 is 13.7% of average load 0.300755 LDB: Average compute 0.011353 is 3.8% of average load 0.300755 LDB: TIME 27142.8 LOAD: AVG 0.300755 MAX 0.321645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27142.8 LOAD: AVG 0.300755 MAX 0.321645 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27142.8 LOAD: AVG 0.300755 MAX 0.318072 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27142.8 LDB: =============== DONE WITH MIGRATION ================ 27142.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44191000 106.784 284.483 218.862 284.483 -433.79 106.154 218.862 106.154 -179.523 GPRESSURE: 44191000 22.9514 241.433 271.24 493.315 -265.264 200.476 -30.0033 107.214 -177.281 PRESSAVG: 44191000 -11.4481 19.0512 -14.6598 19.0512 -36.031 -98.0379 -14.6598 -98.0379 9.71698 GPRESSAVG: 44191000 -12.8127 19.7444 -13.9922 19.4219 -34.9663 -98.6043 -15.6337 -97.6327 11.82 TIMING: 44191000 CPU: 27141.4, 0.00894981/step Wall: 27141.4, 0.00894981/step, 14.4415 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44191000 1852.3744 10391.2249 6880.5055 82.1103 -67683.5422 -833.7824 0.0000 0.0000 22064.7099 -27246.3997 311.8076 -49311.1096 -27069.1427 310.0906 -168.8427 -139.8647 311914.6366 -12.5874 -11.9863 PRESSURE: 44191500 230.263 294.833 -129.32 294.833 97.3332 -323.653 -129.32 -323.653 -468.981 GPRESSURE: 44191500 345.457 90.5006 -5.45281 369.606 144.83 -260.522 -87.1294 -480.943 -564.747 PRESSAVG: 44191500 17.9799 -20.3129 -66.5876 -20.3129 -11.6004 -33.6765 -66.5875 -33.6765 -22.2018 GPRESSAVG: 44191500 20.3531 -18.7806 -67.1248 -19.2304 -13.3568 -32.3371 -65.3973 -37.0096 -23.3545 TIMING: 44191500 CPU: 27145.9, 0.00894119/step Wall: 27145.9, 0.00894119/step, 14.4264 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44191500 1817.0034 10414.5301 6908.0206 97.3197 -68123.7969 -443.5897 0.0000 0.0000 21965.3017 -27365.2111 310.4028 -49330.5128 -27197.4037 310.2811 -47.1285 -24.8202 311664.7925 -5.2741 -5.4527 PRESSURE: 44192000 -116.304 -82.7219 56.6698 -82.7219 153.78 -131.371 56.6698 -131.371 -173.992 GPRESSURE: 44192000 -78.2669 -18.5991 -2.803 171.653 76.8934 -81.8082 111.877 -145.222 -80.2475 PRESSAVG: 44192000 15.5294 -7.37495 -40.1218 -7.37495 -0.273136 -43.7165 -40.1218 -43.7165 -53.5223 GPRESSAVG: 44192000 14.38 -8.87952 -40.2058 -6.05421 1.31275 -44.1823 -39.121 -45.6006 -52.8608 TIMING: 44192000 CPU: 27150.4, 0.00890021/step Wall: 27150.4, 0.00890021/step, 14.359 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44192000 1848.9041 10383.4411 6905.6171 77.3649 -67994.0832 -464.0925 0.0000 0.0000 21777.5340 -27465.3145 307.7493 -49242.8485 -27303.9037 309.4214 -45.5053 -27.2070 311218.0847 -12.7553 -12.3894 PRESSURE: 44192500 664.256 -419.92 12.6585 -419.92 -422.654 -106.852 12.6585 -106.852 -84.7842 GPRESSURE: 44192500 611.693 -349.382 -95.778 -418.779 -339.835 23.3622 115.001 21.163 -106.224 PRESSAVG: 44192500 -3.28374 -33.7612 -10.142 -33.7612 -34.8534 -4.59289 -10.142 -4.59289 -22.3985 GPRESSAVG: 44192500 -2.72491 -32.3197 -10.2338 -34.4288 -34.0771 -6.01745 -8.57668 -3.88621 -22.8946 TIMING: 44192500 CPU: 27154.8, 0.00891291/step Wall: 27154.8, 0.00891291/step, 14.3783 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44192500 1868.6291 10322.4661 6874.6370 80.3318 -67933.1997 -439.0740 0.0000 0.0000 22088.9847 -27137.2249 312.1506 -49226.2097 -26959.6578 310.3200 52.2726 55.2115 311608.3156 -20.1786 -19.8989 LDB: ============= START OF LOAD BALANCING ============== 27156.8 LDB: ============== END OF LOAD BALANCING =============== 27156.8 LDB: =============== DONE WITH MIGRATION ================ 27156.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27157.1 LDB: Largest compute 2550 load 0.037374 is 12.5% of average load 0.300135 LDB: Average compute 0.011326 is 3.8% of average load 0.300135 LDB: TIME 27157.1 LOAD: AVG 0.300135 MAX 0.325378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27157.1 LOAD: AVG 0.300135 MAX 0.325378 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27157.1 LOAD: AVG 0.300135 MAX 0.3178 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27157.1 LDB: =============== DONE WITH MIGRATION ================ 27157.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44193000 20.3233 -181.932 -84.7302 -181.932 -415.992 -54.991 -84.7302 -54.991 16.1111 GPRESSURE: 44193000 -69.5198 -104.504 -99.293 -345 -243.491 -174.599 17.4075 -79.9226 -6.83132 PRESSAVG: 44193000 31.0185 -8.5183 -5.25095 -8.5183 -4.03948 -58.2613 -5.25095 -58.2613 -18.503 GPRESSAVG: 44193000 31.0385 -11.1768 -5.17791 -8.926 -3.16675 -56.3695 -5.55224 -57.6389 -19.9216 TIMING: 44193000 CPU: 27159.3, 0.00898047/step Wall: 27159.3, 0.00898047/step, 14.486 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44193000 1897.8926 10335.9525 6925.0257 81.3309 -68008.0500 -499.0140 0.0000 0.0000 22075.3595 -27191.5028 311.9581 -49266.8623 -27020.2696 310.9104 -126.5191 -106.6141 311485.6922 2.8253 2.6501 PRESSURE: 44193500 300.309 174.592 57.2108 174.592 -75.4313 -260.138 57.2108 -260.138 798.51 GPRESSURE: 44193500 420.487 87.6989 75.7717 270.38 52.249 -95.9971 262.057 -43.4878 607.604 PRESSAVG: 44193500 14.6769 13.966 39.2615 13.966 11.1532 -19.2669 39.2615 -19.2669 -5.70321 GPRESSAVG: 44193500 14.111 13.4841 39.2434 12.878 11.0695 -19.6242 38.3835 -19.7988 -4.18471 TIMING: 44193500 CPU: 27163.8, 0.0089773/step Wall: 27163.8, 0.0089773/step, 14.4796 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44193500 1879.7687 10414.8751 6941.0941 95.3962 -67595.3116 -608.5326 0.0000 0.0000 22235.6224 -26637.0878 314.2228 -48872.7101 -26463.6509 311.9342 341.1293 360.1134 310096.4727 6.7090 6.9986 PRESSURE: 44194000 -160.066 -185.934 -30.65 -185.934 -227.4 -194.825 -30.65 -194.825 111.177 GPRESSURE: 44194000 -31.707 -109.781 0.259599 -191.927 -221.676 -247.827 -59.8301 -130.7 42.31 PRESSAVG: 44194000 0.168658 -19.6514 9.6348 -19.6514 11.5537 57.1885 9.6348 57.1885 15.3665 GPRESSAVG: 44194000 -0.178655 -19.8215 12.5757 -18.7328 10.9319 56.6494 10.9116 57.9908 15.4856 TIMING: 44194000 CPU: 27168.3, 0.00893041/step Wall: 27168.3, 0.00893041/step, 14.4028 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44194000 1893.1964 10277.7213 6911.9882 82.5443 -67829.3042 -513.9769 0.0000 0.0000 22193.0410 -26984.7898 313.6211 -49177.8309 -26800.2036 312.8822 -92.0959 -70.3578 310520.8921 9.0296 8.7463 LDB: ============= START OF LOAD BALANCING ============== 27171.1 LDB: ============== END OF LOAD BALANCING =============== 27171.1 LDB: =============== DONE WITH MIGRATION ================ 27171.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27171.5 LDB: Largest compute 280 load 0.042171 is 14.0% of average load 0.301198 LDB: Average compute 0.011344 is 3.8% of average load 0.301198 LDB: TIME 27171.5 LOAD: AVG 0.301198 MAX 0.327895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27171.5 LOAD: AVG 0.301198 MAX 0.327895 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27171.5 LOAD: AVG 0.301198 MAX 0.317929 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27171.5 LDB: =============== DONE WITH MIGRATION ================ 27171.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44194500 155.887 -169.488 -254.104 -169.488 31.5124 -11.682 -254.104 -11.682 294.285 GPRESSURE: 44194500 145.482 -13.0218 -222.605 -215.108 173.253 4.36918 -68.7525 95.7787 265.27 PRESSAVG: 44194500 -22.5338 -40.059 11.4631 -40.059 66.7012 38.6393 11.4631 38.6393 23.2815 GPRESSAVG: 44194500 -21.3056 -40.9852 11.5541 -40.1849 65.2705 38.0884 9.96998 39.6574 22.0215 TIMING: 44194500 CPU: 27172.7, 0.00895767/step Wall: 27172.7, 0.00895767/step, 14.4455 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44194500 1857.7972 10315.8871 6897.5865 92.0324 -67400.1880 -798.0945 0.0000 0.0000 22054.1803 -26980.7992 311.6588 -49034.9794 -26801.9098 311.4603 160.5615 194.6684 312419.7319 22.4830 21.9954 WRITING COORDINATES TO DCD FILE AT STEP 44195000 WRITING COORDINATES TO RESTART FILE AT STEP 44195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44195000 389.661 -139.049 -196.635 -139.049 313.484 386.645 -196.635 386.645 -158.962 GPRESSURE: 44195000 282.978 -45.566 -240.44 -136.071 423.266 316.463 20.7928 566.843 -49.1236 PRESSAVG: 44195000 -74.7072 -15.3951 -60.3146 -15.3951 73.6093 -5.25516 -60.3146 -5.25516 -14.2615 GPRESSAVG: 44195000 -74.3849 -14.5862 -61.3107 -15.6291 73.4243 -7.13719 -58.138 -4.60858 -12.6529 TIMING: 44195000 CPU: 27177.2, 0.00888813/step Wall: 27177.2, 0.00888813/step, 14.3321 hours remaining, 3732.339844 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: 44195000 1864.6727 10303.5732 6898.0236 86.6232 -67632.7100 -541.7911 0.0000 0.0000 21999.4588 -27022.1497 310.8855 -49021.6085 -26847.7845 312.0390 181.3941 219.0402 312595.3834 -5.1198 -4.5378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44195000 PRESSURE: 44195500 -0.0967889 -68.3227 -17.812 -68.3227 -614.957 -371.752 -17.812 -371.752 -2.03964 GPRESSURE: 44195500 -93.0636 6.25841 -119.262 -147.287 -529.449 -326.873 -87.0811 -380.161 8.92502 PRESSAVG: 44195500 17.4176 -57.6392 -26.4438 -57.6392 -22.0612 7.57886 -26.4438 7.57886 6.46714 GPRESSAVG: 44195500 15.8433 -56.9343 -29.8653 -60.9546 -21.2499 7.43284 -25.7248 7.46496 6.42996 TIMING: 44195500 CPU: 27181.6, 0.00884772/step Wall: 27181.6, 0.00884772/step, 14.2657 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44195500 1863.5206 10368.9257 6941.1212 94.3955 -67763.3003 -705.5042 0.0000 0.0000 22069.7085 -27131.1330 311.8782 -49200.8415 -26967.1486 311.1612 -205.6977 -204.5294 311508.0737 0.6078 0.3411 LDB: ============= START OF LOAD BALANCING ============== 27185.3 LDB: ============== END OF LOAD BALANCING =============== 27185.3 LDB: =============== DONE WITH MIGRATION ================ 27185.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27185.7 LDB: Largest compute 2549 load 0.036989 is 12.3% of average load 0.299977 LDB: Average compute 0.011276 is 3.8% of average load 0.299977 LDB: TIME 27185.7 LOAD: AVG 0.299977 MAX 0.325297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27185.7 LOAD: AVG 0.299977 MAX 0.325297 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27185.7 LOAD: AVG 0.299977 MAX 0.317754 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27185.7 LDB: =============== DONE WITH MIGRATION ================ 27185.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44196000 -594.32 -120.094 29.5236 -120.094 -213.746 -91.0666 29.5236 -91.0666 -568.868 GPRESSURE: 44196000 -427.686 -88.2445 -46.9078 -43.8146 -167.21 -52.8064 213.677 -142.983 -688.361 PRESSAVG: 44196000 11.2754 -33.5656 3.03441 -33.5656 31.3405 48.9754 3.03441 48.9754 -12.3283 GPRESSAVG: 44196000 12.3542 -33.3221 3.04354 -33.051 31.4353 49.0619 2.23858 49.3358 -11.3585 TIMING: 44196000 CPU: 27186.1, 0.00895725/step Wall: 27186.1, 0.00895725/step, 14.4411 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44196000 1822.1982 10212.0795 6936.6178 76.1089 -67857.6769 -598.5716 0.0000 0.0000 21998.5069 -27410.7371 310.8720 -49409.2440 -27243.8520 310.0444 -458.9781 -427.7522 311366.5085 10.0959 10.8103 PRESSURE: 44196500 491.941 -312.351 39.0111 -312.351 -122.061 159.336 39.0111 159.336 261.736 GPRESSURE: 44196500 584.468 -226.701 -173.015 -320.956 -15.6303 33.4494 121.303 54.4756 52.8223 PRESSAVG: 44196500 7.88107 -37.1245 10.646 -37.1245 -94.3993 37.4267 10.646 37.4267 12.4782 GPRESSAVG: 44196500 8.38329 -35.8904 11.3302 -36.0855 -95.3175 38.0192 11.879 37.8555 13.1654 TIMING: 44196500 CPU: 27190.5, 0.00887717/step Wall: 27190.5, 0.00887717/step, 14.3107 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44196500 1844.0932 10237.9420 6902.5757 82.1746 -67693.3976 -491.1285 0.0000 0.0000 21912.8402 -27204.9004 309.6614 -49117.7406 -27035.0647 308.9922 210.5387 207.2200 312582.1647 -24.6800 -24.5896 PRESSURE: 44197000 -502.06 -346.669 56.5223 -346.669 498.306 92.4476 56.5223 92.4476 640.899 GPRESSURE: 44197000 -277.486 -521.933 102.785 -179.12 210.933 70.7745 34.5554 164.503 728.517 PRESSAVG: 44197000 26.2108 -100.267 -26.067 -100.267 -36.4595 33.1385 -26.067 33.1385 12.9815 GPRESSAVG: 44197000 26.4611 -98.8451 -25.7829 -99.6426 -36.9921 31.3965 -24.5405 33.6403 13.055 TIMING: 44197000 CPU: 27195, 0.00892156/step Wall: 27195, 0.00892156/step, 14.3811 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44197000 1856.6457 10355.7304 6863.1861 84.7206 -67507.2304 -632.4160 0.0000 0.0000 21819.9406 -27159.4229 308.3486 -48979.3635 -26995.5360 309.7728 212.3816 220.6548 311542.3577 0.9110 0.8413 LDB: ============= START OF LOAD BALANCING ============== 27199.6 LDB: ============== END OF LOAD BALANCING =============== 27199.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27199.6 LDB: ============= START OF LOAD BALANCING ============== 27199.9 LDB: Largest compute 2520 load 0.037485 is 12.5% of average load 0.300435 LDB: Average compute 0.011336 is 3.8% of average load 0.300435 LDB: TIME 27199.9 LOAD: AVG 0.300435 MAX 0.326413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27200 LOAD: AVG 0.300435 MAX 0.326413 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27200 LOAD: AVG 0.300435 MAX 0.318258 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27200 LDB: =============== DONE WITH MIGRATION ================ 27200 Info: useSync: 1 useProxySync: 0 PRESSURE: 44197500 -247.752 -317.634 -70.017 -317.634 459.463 -125.676 -70.017 -125.676 406.741 GPRESSURE: 44197500 -127.079 -339.343 -31.5763 -203.348 302.716 -122.445 87.3744 -254.419 483.65 PRESSAVG: 44197500 2.83764 -37.7708 -14.3831 -37.7708 12.5114 -6.77768 -14.3831 -6.77768 -15.865 GPRESSAVG: 44197500 3.86306 -37.7228 -15.9673 -38.8264 12.1939 -8.66305 -14.8184 -5.55726 -17.009 TIMING: 44197500 CPU: 27199.4, 0.00889282/step Wall: 27199.4, 0.00889281/step, 14.3335 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44197500 1851.8620 10205.0261 6911.8712 79.0516 -67443.2686 -716.0121 0.0000 0.0000 21956.8008 -27154.6691 310.2826 -49111.4699 -26979.6490 310.2242 206.1507 219.7624 310795.6245 -0.1720 -0.3173 PRESSURE: 44198000 -172.466 -104.059 -41.5988 -104.059 -349.043 -128.341 -41.5988 -128.341 188.15 GPRESSURE: 44198000 -186.141 -38.479 -215.793 -198.182 -317.272 -268.189 -127.99 134.31 261.558 PRESSAVG: 44198000 22.3859 -96.7 -15.2625 -96.7 -0.465681 19.4812 -15.2625 19.4812 19.4095 GPRESSAVG: 44198000 23.5966 -96.2007 -13.9648 -97.5288 -1.09072 22.8359 -12.3739 18.2399 19.2657 TIMING: 44198000 CPU: 27203.9, 0.00893398/step Wall: 27203.9, 0.00893398/step, 14.3986 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44198000 1898.2695 10365.5869 6900.1552 84.6275 -67843.7659 -532.1386 0.0000 0.0000 21955.7911 -27171.4744 310.2684 -49127.2654 -27002.9630 310.7061 -111.1196 -80.6183 310580.9818 13.7766 13.9238 PRESSURE: 44198500 207.233 323.061 53.8307 323.061 -136.499 65.3743 53.8307 65.3743 -504.528 GPRESSURE: 44198500 163.443 453.944 -18.164 57.2291 -50.2014 103.679 80.7662 125.833 -517.134 PRESSAVG: 44198500 16.3534 -49.9267 -77.0792 -49.9267 21.9742 -19.7279 -77.0792 -19.7279 13.1102 GPRESSAVG: 44198500 15.1662 -49.0487 -77.898 -52.6943 20.5936 -19.4358 -77.4443 -19.4479 14.2349 TIMING: 44198500 CPU: 27208.4, 0.00894346/step Wall: 27208.4, 0.00894346/step, 14.4126 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44198500 1880.7128 10269.2386 6875.5643 89.6509 -67440.7481 -726.5051 0.0000 0.0000 22023.8256 -27028.2609 311.2298 -49052.0865 -26852.6619 310.5245 -144.5980 -134.6310 311910.4173 17.1460 16.6649 LDB: ============= START OF LOAD BALANCING ============== 27213.9 LDB: ============== END OF LOAD BALANCING =============== 27213.9 LDB: =============== DONE WITH MIGRATION ================ 27213.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27214.2 LDB: Largest compute 2549 load 0.037022 is 12.3% of average load 0.300538 LDB: Average compute 0.011310 is 3.8% of average load 0.300538 LDB: TIME 27214.3 LOAD: AVG 0.300538 MAX 0.32168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27214.3 LOAD: AVG 0.300538 MAX 0.32168 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27214.3 LOAD: AVG 0.300538 MAX 0.318536 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27214.3 LDB: =============== DONE WITH MIGRATION ================ 27214.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44199000 101.915 -154.133 55.0164 -154.133 -705.866 -280.002 55.0164 -280.002 107.12 GPRESSURE: 44199000 81.3707 -51.292 41.2738 11.6129 -653.958 -264.635 -69.5973 -77.4657 129.304 PRESSAVG: 44199000 -7.99778 -12.8476 -34.496 -12.8476 48.2722 -17.454 -34.496 -17.454 13.7244 GPRESSAVG: 44199000 -7.71574 -12.9083 -35.7861 -11.8265 50.0841 -18.1674 -34.8244 -17.331 11.5943 TIMING: 44199000 CPU: 27212.9, 0.0089552/step Wall: 27212.9, 0.0089552/step, 14.4303 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44199000 1899.9780 10403.7524 6933.5221 83.4169 -67789.5618 -527.7286 0.0000 0.0000 22006.3842 -26990.2368 310.9833 -48996.6210 -26826.7272 311.0717 -165.6104 -147.7609 311507.7107 17.9996 17.9876 PRESSURE: 44199500 -178.516 -60.9194 11.0277 -60.9194 -135.952 205.055 11.0277 205.055 391.02 GPRESSURE: 44199500 -19.2035 -45.0503 127.175 -10.9946 -54.7516 56.2452 -134.058 162.51 155.036 PRESSAVG: 44199500 8.25663 -88.5017 -0.60402 -88.5017 46.392 -41.309 -0.60402 -41.309 -7.19082 GPRESSAVG: 44199500 9.12154 -87.1185 0.00876747 -87.8365 47.6006 -38.2583 -1.18847 -41.3113 -6.50872 TIMING: 44199500 CPU: 27217.3, 0.00893793/step Wall: 27217.3, 0.00893793/step, 14.4012 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44199500 1891.3648 10314.2766 6940.8506 86.6732 -67928.1552 -571.4884 0.0000 0.0000 22018.4419 -27248.0365 311.1537 -49266.4784 -27067.7757 310.6012 25.5175 27.0270 310650.7131 15.8193 16.7378 WRITING COORDINATES TO DCD FILE AT STEP 44200000 WRITING COORDINATES TO RESTART FILE AT STEP 44200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44200000 187.534 114.283 -110.642 114.283 -187.007 440.658 -110.642 440.658 -157.132 GPRESSURE: 44200000 171.361 176.462 -170.885 94.6286 -162.698 355.883 18.4473 450.528 -85.4403 PRESSAVG: 44200000 -31.8271 -31.172 -42.2182 -31.172 115.762 14.831 -42.2182 14.831 -1.27263 GPRESSAVG: 44200000 -32.9823 -31.289 -44.4239 -34.1814 114.981 14.8475 -42.4184 15.6182 0.422614 TIMING: 44200000 CPU: 27221.8, 0.00892353/step Wall: 27221.8, 0.00892353/step, 14.3768 hours remaining, 3732.339844 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: 44200000 1864.2948 10262.2474 6950.0630 76.4661 -67679.8461 -677.1797 0.0000 0.0000 21859.3128 -27344.6417 308.9050 -49203.9545 -27174.8829 310.1345 -52.2018 -25.5926 311329.5300 27.5542 27.4738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44200000 PRESSURE: 44200500 -77.7154 -81.697 -88.2158 -81.697 -328.35 166.851 -88.2158 166.851 -381.974 GPRESSURE: 44200500 128.612 -252.499 -143.72 82.1456 -378.024 66.2933 43.7528 -66.5743 -440.947 PRESSAVG: 44200500 65.3401 1.80328 -24.1972 1.80328 -49.7564 79.4275 -24.1972 79.4275 8.75831 GPRESSAVG: 44200500 65.1778 -1.65908 -23.6403 0.843864 -50.4691 78.2391 -25.0067 80.5671 7.54884 TIMING: 44200500 CPU: 27226.3, 0.00894858/step Wall: 27226.3, 0.00894858/step, 14.4159 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44200500 1860.6676 10172.8132 6913.2281 81.6287 -67652.7103 -666.6469 0.0000 0.0000 22040.6344 -27250.3852 311.4673 -49291.0195 -27064.6537 309.5915 -262.6799 -230.1198 313139.4045 8.1140 7.4192 LDB: ============= START OF LOAD BALANCING ============== 27228.2 LDB: ============== END OF LOAD BALANCING =============== 27228.2 LDB: =============== DONE WITH MIGRATION ================ 27228.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27228.6 LDB: Largest compute 139 load 0.039859 is 13.3% of average load 0.300275 LDB: Average compute 0.011296 is 3.8% of average load 0.300275 LDB: TIME 27228.6 LOAD: AVG 0.300275 MAX 0.322675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27228.6 LOAD: AVG 0.300275 MAX 0.322675 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27228.6 LOAD: AVG 0.300275 MAX 0.318162 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27228.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27228.6 PRESSURE: 44201000 -153.117 -328.888 -193.96 -328.888 -651.335 161.749 -193.96 161.749 -1291.88 GPRESSURE: 44201000 -185.056 -365.839 -165.022 -167.98 -569.915 57.7732 -129.85 199.547 -1238.14 PRESSAVG: 44201000 63.2856 -49.1485 -45.8638 -49.1485 -44.0508 36.2555 -45.8638 36.2555 -7.28617 GPRESSAVG: 44201000 62.9316 -47.8226 -45.9823 -48.1502 -43.3251 37.0694 -45.2505 34.2248 -6.94372 TIMING: 44201000 CPU: 27230.7, 0.00888797/step Wall: 27230.7, 0.00888797/step, 14.317 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44201000 1849.0555 10389.0036 6920.8125 86.6954 -67674.6214 -773.3915 0.0000 0.0000 22031.9708 -27170.4752 311.3449 -49202.4460 -26990.8193 309.7494 -698.7767 -664.3705 312938.4323 3.9829 4.2209 PRESSURE: 44201500 -257.705 157.882 236.655 157.882 -398.625 -340.108 236.655 -340.108 26.8751 GPRESSURE: 44201500 -183.836 39.8013 172.709 194.727 -343.616 -341.602 60.5725 -215.158 93.2249 PRESSAVG: 44201500 -11.6473 -19.4811 22.3738 -19.4811 15.7756 32.7737 22.3738 32.7737 -13.1933 GPRESSAVG: 44201500 -10.6847 -19.6479 20.8351 -20.1677 15.1941 32.3873 22.5548 33.4027 -13.1032 TIMING: 44201500 CPU: 27235.1, 0.00889131/step Wall: 27235.1, 0.00889131/step, 14.3212 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44201500 1871.4695 10289.3160 6824.9039 95.7174 -67363.4350 -794.0554 0.0000 0.0000 21849.8268 -27226.2568 308.7709 -49076.0836 -27056.4397 309.5755 -209.8182 -144.7423 312377.6860 -3.0217 -2.8646 PRESSURE: 44202000 -334.3 322.208 -198.87 322.208 -372.82 -72.3878 -198.87 -72.3878 -341.976 GPRESSURE: 44202000 -289.453 270.897 -329.686 286.855 -289.908 -82.4105 -123.401 -65.7048 -432.841 PRESSAVG: 44202000 -5.24776 -34.2231 -96.3085 -34.2231 -55.1368 66.3768 -96.3085 66.3768 -10.1349 GPRESSAVG: 44202000 -6.58151 -33.0585 -96.3965 -34.8597 -54.4994 65.3075 -98.2529 64.7712 -10.4588 TIMING: 44202000 CPU: 27239.6, 0.00895497/step Wall: 27239.6, 0.00895497/step, 14.4225 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44202000 1906.0816 10306.6544 6863.2554 77.8254 -67978.9169 -585.1035 0.0000 0.0000 21985.0640 -27425.1396 310.6820 -49410.2036 -27247.4945 310.1043 -349.6987 -337.4004 311597.5622 -23.5065 -23.8466 LDB: ============= START OF LOAD BALANCING ============== 27242.5 LDB: ============== END OF LOAD BALANCING =============== 27242.5 LDB: =============== DONE WITH MIGRATION ================ 27242.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27242.8 LDB: Largest compute 2552 load 0.036191 is 12.1% of average load 0.300009 LDB: Average compute 0.011336 is 3.8% of average load 0.300009 LDB: TIME 27242.8 LOAD: AVG 0.300009 MAX 0.325264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27242.8 LOAD: AVG 0.300009 MAX 0.325264 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27242.8 LOAD: AVG 0.300009 MAX 0.317692 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27242.8 LDB: =============== DONE WITH MIGRATION ================ 27242.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44202500 196.661 81.32 253.128 81.32 875.012 -164.462 253.128 -164.462 -32.0601 GPRESSURE: 44202500 127.33 -104.101 278.852 84.4995 836.513 -77.3561 147.755 -206.389 32.3795 PRESSAVG: 44202500 -19.6825 13.4811 -32.0453 13.4811 28.4538 18.5977 -32.0453 18.5977 -26.3272 GPRESSAVG: 44202500 -18.2958 12.0941 -31.8057 14.2299 28.473 18.5337 -34.2408 17.8495 -25.9367 TIMING: 44202500 CPU: 27244.1, 0.00893842/step Wall: 27244.1, 0.00893841/step, 14.3946 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44202500 1848.2625 10419.5600 6878.1018 79.8272 -67856.1326 -498.4768 0.0000 0.0000 21738.8953 -27389.9626 307.2033 -49128.8579 -27221.9607 309.8181 346.5374 332.0743 311045.3596 -5.8520 -5.2532 PRESSURE: 44203000 472.053 -334.721 125.711 -334.721 -316.274 80.771 125.711 80.771 22.7819 GPRESSURE: 44203000 400.348 -13.148 202.092 -339.037 -238.764 69.6689 -58.3237 106.863 3.64473 PRESSAVG: 44203000 15.1432 -1.46711 -26.2864 -1.46711 1.5521 -19.7111 -26.2864 -19.7111 42.2753 GPRESSAVG: 44203000 15.7201 -0.685662 -25.223 -0.382258 2.32085 -18.7319 -26.4811 -22.3526 41.4793 TIMING: 44203000 CPU: 27248.6, 0.00895613/step Wall: 27248.6, 0.00895613/step, 14.4219 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44203000 1888.8342 10292.8527 6928.5444 78.6128 -67955.6414 -530.3744 0.0000 0.0000 21841.1245 -27456.0473 308.6480 -49297.1717 -27284.5691 309.1582 59.5205 55.0762 310926.0522 19.6569 19.8401 PRESSURE: 44203500 591.771 -216.673 -277.361 -216.673 488.796 137.316 -277.361 137.316 427.905 GPRESSURE: 44203500 550.393 -240.538 -297.233 -235.827 511.48 73.511 -253.113 -16.6161 614.419 PRESSAVG: 44203500 -16.4139 -16.3008 -40.4017 -16.3008 -27.183 -18.8711 -40.4017 -18.8711 -9.81514 GPRESSAVG: 44203500 -18.552 -16.4178 -40.0993 -15.7225 -27.9922 -19.4638 -41.2678 -18.2971 -9.19497 TIMING: 44203500 CPU: 27253, 0.00889851/step Wall: 27253, 0.00889851/step, 14.3278 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44203500 1822.7627 10424.7399 6815.8561 78.0315 -67846.2757 -443.1465 0.0000 0.0000 21949.3710 -27198.6610 310.1776 -49148.0320 -27029.3359 309.6144 502.8238 558.7640 311330.5238 -17.8040 -18.5797 LDB: ============= START OF LOAD BALANCING ============== 27256.7 LDB: ============== END OF LOAD BALANCING =============== 27256.7 LDB: =============== DONE WITH MIGRATION ================ 27256.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27257.1 LDB: Largest compute 2615 load 0.037307 is 12.4% of average load 0.301998 LDB: Average compute 0.011389 is 3.8% of average load 0.301998 LDB: TIME 27257.1 LOAD: AVG 0.301998 MAX 0.325172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27257.1 LOAD: AVG 0.301998 MAX 0.325172 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27257.1 LOAD: AVG 0.301998 MAX 0.31995 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27257.1 LDB: =============== DONE WITH MIGRATION ================ 27257.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44204000 -363.468 -39.7045 241.895 -39.7045 -115.577 217.634 241.895 217.634 -47.3479 GPRESSURE: 44204000 -157.434 -39.1744 370.106 107.14 -299.741 234.752 161.128 -6.98006 -88.9755 PRESSAVG: 44204000 -30.6972 -88.9713 7.20784 -88.9713 5.26798 0.837082 7.20784 0.837083 0.448631 GPRESSAVG: 44204000 -30.3512 -90.9205 7.12176 -87.8711 4.92422 -0.188576 7.11097 -0.107617 2.00336 TIMING: 44204000 CPU: 27257.5, 0.00893453/step Wall: 27257.5, 0.00893453/step, 14.3846 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44204000 1874.5509 10314.8963 6883.7794 80.9448 -67653.0891 -785.3977 0.0000 0.0000 22008.9584 -27275.3571 311.0197 -49284.3154 -27105.5129 311.1867 -175.4642 -182.0502 310762.7526 -8.3269 -7.8079 PRESSURE: 44204500 -368.93 -169.379 -17.1648 -169.379 124.701 -214.478 -17.1648 -214.478 -47.0857 GPRESSURE: 44204500 -213.116 -197.227 -57.9088 -120.46 11.4236 -170.133 32.0065 -16.0586 -15.607 PRESSAVG: 44204500 22.1518 -30.1706 45.9504 -30.1706 -25.4949 64.1496 45.9504 64.1496 -20.0525 GPRESSAVG: 44204500 21.9977 -29.7014 45.5394 -30.3616 -25.1713 64.5089 48.4451 63.7304 -17.5783 TIMING: 44204500 CPU: 27262, 0.00894746/step Wall: 27262, 0.00894746/step, 14.4042 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44204500 1864.4895 10409.7898 6820.6014 85.4915 -67919.8137 -510.7799 0.0000 0.0000 22169.3239 -27080.8976 313.2859 -49250.2215 -26909.8896 311.3349 -97.1049 -72.4331 310843.7538 -7.7985 -6.9173 WRITING COORDINATES TO DCD FILE AT STEP 44205000 WRITING COORDINATES TO RESTART FILE AT STEP 44205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44205000 313.35 310.002 86.6742 310.002 -33.9983 -227.066 86.6742 -227.066 327.467 GPRESSURE: 44205000 355.261 155.267 -11.8433 183.464 69.4596 -238.984 246.813 101.841 242.249 PRESSAVG: 44205000 58.1644 5.36475 -17.4399 5.36475 -86.8405 31.9836 -17.4399 31.9836 2.9447 GPRESSAVG: 44205000 57.4162 5.74312 -18.7918 4.01707 -85.1481 29.7655 -18.134 32.2802 2.42382 TIMING: 44205000 CPU: 27266.5, 0.00904838/step Wall: 27266.5, 0.00904838/step, 14.5654 hours remaining, 3732.339844 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: 44205000 1900.7559 10479.2632 6913.6233 78.7793 -67900.4616 -581.1205 0.0000 0.0000 21962.3089 -27146.8515 310.3605 -49109.1603 -26969.3623 310.9604 202.2729 222.3233 310123.6345 -8.5771 -8.4360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44205000 LDB: ============= START OF LOAD BALANCING ============== 27271.1 LDB: ============== END OF LOAD BALANCING =============== 27271.1 LDB: =============== DONE WITH MIGRATION ================ 27271.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27271.5 LDB: Largest compute 280 load 0.037603 is 12.5% of average load 0.301344 LDB: Average compute 0.011354 is 3.8% of average load 0.301344 LDB: TIME 27271.5 LOAD: AVG 0.301344 MAX 0.332233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27271.5 LOAD: AVG 0.301344 MAX 0.332233 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27271.5 LOAD: AVG 0.301344 MAX 0.319384 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27271.5 LDB: =============== DONE WITH MIGRATION ================ 27271.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44205500 110.926 166.378 72.9461 166.378 242.18 96.1798 72.9461 96.1798 330.166 GPRESSURE: 44205500 175.407 227.515 15.2739 49.6045 131.523 72.4486 22.6852 -45.645 426.39 PRESSAVG: 44205500 35.2372 -13.8233 26.6836 -13.8233 -23.214 78.0985 26.6836 78.0985 18.1055 GPRESSAVG: 44205500 34.9184 -14.0148 25.285 -10.2348 -24.4208 78.7638 25.8095 76.0341 19.0239 TIMING: 44205500 CPU: 27271, 0.00893724/step Wall: 27271, 0.00893724/step, 14.3852 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44205500 1810.9969 10307.6428 6874.8939 84.6651 -67834.8841 -507.9506 0.0000 0.0000 21938.1952 -27326.4407 310.0197 -49264.6359 -27161.7948 310.6317 227.7572 244.4397 310495.0349 10.0429 9.8405 PRESSURE: 44206000 -152.041 -134.483 -1.24563 -134.483 -108.104 -272.823 -1.24563 -272.823 -781.692 GPRESSURE: 44206000 -212.688 -43.5655 -136.17 -131.534 -195.492 -102.44 -120.94 -177.077 -587.751 PRESSAVG: 44206000 49.7043 -36.4129 -2.42513 -36.4129 17.5274 -9.56266 -2.42513 -9.56266 13.8782 GPRESSAVG: 44206000 52.6985 -36.6997 -0.450642 -39.4027 17.4563 -9.77771 -3.00298 -10.647 15.177 TIMING: 44206000 CPU: 27275.4, 0.00893547/step Wall: 27275.4, 0.00893548/step, 14.3812 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44206000 1866.8487 10172.6384 6935.1121 75.8651 -67476.2513 -799.0475 0.0000 0.0000 22060.3308 -27164.5037 311.7457 -49224.8345 -26988.1262 309.7850 -347.2788 -331.9770 310121.1024 27.0366 28.4439 PRESSURE: 44206500 -133.959 -377.181 -165.751 -377.181 600.523 -311.786 -165.751 -311.786 329.894 GPRESSURE: 44206500 -29.0917 -250.195 -165.45 -291.97 477.499 -209.013 -78.5126 -204.047 439.268 PRESSAVG: 44206500 31.5449 -30.0285 -46.5432 -30.0285 10.2102 35.312 -46.5432 35.312 -17.2442 GPRESSAVG: 44206500 28.9964 -30.6197 -48.1448 -27.2128 9.51149 34.9343 -45.5441 33.4348 -17.1398 TIMING: 44206500 CPU: 27279.9, 0.00894219/step Wall: 27279.9, 0.00894219/step, 14.3907 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44206500 1884.6928 10260.2516 6858.1166 76.1682 -67510.4544 -687.9713 0.0000 0.0000 22074.9710 -27044.2255 311.9526 -49119.1965 -26874.2457 310.5835 265.4860 295.8918 309793.8318 8.1703 7.1227 LDB: ============= START OF LOAD BALANCING ============== 27285.4 LDB: ============== END OF LOAD BALANCING =============== 27285.4 LDB: =============== DONE WITH MIGRATION ================ 27285.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27285.8 LDB: Largest compute 90 load 0.037982 is 12.6% of average load 0.301379 LDB: Average compute 0.011338 is 3.8% of average load 0.301379 LDB: TIME 27285.8 LOAD: AVG 0.301379 MAX 0.333344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27285.8 LOAD: AVG 0.301379 MAX 0.333344 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27285.8 LOAD: AVG 0.301379 MAX 0.318966 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27285.8 LDB: =============== DONE WITH MIGRATION ================ 27285.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44207000 524.814 -100.641 15.9039 -100.641 856.518 113.348 15.9039 113.348 524.267 GPRESSURE: 44207000 506.239 -126.649 44.1647 -340.745 890.022 270.24 -51.7028 -94.5645 670.179 PRESSAVG: 44207000 -31.5207 -9.31412 -37.0437 -9.31412 -9.21201 -11.5293 -37.0437 -11.5293 -0.427864 GPRESSAVG: 44207000 -31.2123 -11.3814 -37.6032 -7.33677 -10.0963 -11.1955 -37.7054 -13.6633 -2.48318 TIMING: 44207000 CPU: 27284.4, 0.00898265/step Wall: 27284.4, 0.00898265/step, 14.4546 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44207000 1869.3966 10262.1264 6880.5380 85.3761 -67700.6220 -583.6036 0.0000 0.0000 21959.9004 -27226.8881 310.3264 -49186.7885 -27049.7105 311.2233 635.1993 688.8134 310141.6111 -13.7202 -14.5973 PRESSURE: 44207500 -513.626 -63.6653 -109.094 -63.6653 -5.4807 200.759 -109.094 200.759 -152.607 GPRESSURE: 44207500 -578.256 -278.679 -240.998 -120.038 118.13 299.974 -102.802 274.069 -144.274 PRESSAVG: 44207500 -33.1744 -58.1957 -5.11823 -58.1957 -8.01751 45.7478 -5.11823 45.7478 19.2722 GPRESSAVG: 44207500 -32.8151 -60.774 -6.54163 -56.2398 -6.39039 43.9036 -5.892 42.9522 19.6966 TIMING: 44207500 CPU: 27288.8, 0.00893216/step Wall: 27288.8, 0.00893216/step, 14.3721 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44207500 1896.8191 10357.7997 6936.4348 84.9529 -67601.8100 -660.1595 0.0000 0.0000 22025.5378 -26960.4252 311.2540 -48985.9630 -26784.7183 311.2708 -223.9044 -201.4668 311211.6057 -7.3066 -6.5029 PRESSURE: 44208000 -211.245 -90.3062 47.4837 -90.3062 -223.19 44.9617 47.4837 44.9617 -65.1646 GPRESSURE: 44208000 -60.4441 -92.5295 148.837 -184.834 -203.282 91.085 95.805 34.1906 -130.579 PRESSAVG: 44208000 9.57514 -55.927 1.08371 -55.927 -42.8128 29.3283 1.08371 29.3283 -3.94173 GPRESSAVG: 44208000 9.58702 -54.0354 -0.154224 -55.9429 -42.375 29.2167 2.80729 30.8108 -4.31242 TIMING: 44208000 CPU: 27293.3, 0.0089815/step Wall: 27293.3, 0.0089815/step, 14.4502 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44208000 1922.7956 10450.0278 6843.2787 84.8481 -67331.3025 -884.3466 0.0000 0.0000 21966.8950 -26947.8039 310.4253 -48914.6988 -26774.1210 311.0469 -166.5331 -131.4348 311483.4347 -12.3931 -12.3668 PRESSURE: 44208500 -74.5139 82.7341 250.837 82.7341 -400.136 -271.852 250.837 -271.852 -448.768 GPRESSURE: 44208500 -86.1912 -12.7194 69.5306 115.798 -176.599 -250.352 261.397 -305.664 -597.927 PRESSAVG: 44208500 12.428 -33.933 -27.4149 -33.933 -37.4313 66.2429 -27.4149 66.2429 6.8426 GPRESSAVG: 44208500 12.1939 -33.3091 -26.5939 -36.8997 -35.9444 67.7092 -27.7431 67.7014 5.4446 TIMING: 44208500 CPU: 27297.8, 0.00899164/step Wall: 27297.8, 0.00899164/step, 14.4653 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44208500 1875.1256 10384.1754 6901.3296 78.1502 -67489.1200 -810.3809 0.0000 0.0000 21860.6925 -27200.0276 308.9245 -49060.7201 -27029.6010 310.0794 -307.8059 -286.9059 311289.2728 -6.0536 -6.1020 LDB: ============= START OF LOAD BALANCING ============== 27299.8 LDB: ============== END OF LOAD BALANCING =============== 27299.8 LDB: =============== DONE WITH MIGRATION ================ 27299.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27300.2 LDB: Largest compute 280 load 0.037805 is 12.6% of average load 0.300453 LDB: Average compute 0.011340 is 3.8% of average load 0.300453 LDB: TIME 27300.2 LOAD: AVG 0.300453 MAX 0.323424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27300.2 LOAD: AVG 0.300453 MAX 0.323424 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27300.2 LOAD: AVG 0.300453 MAX 0.31813 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27300.2 LDB: =============== DONE WITH MIGRATION ================ 27300.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44209000 -18.4538 -39.8763 -121.291 -39.8763 124.774 50.7202 -121.291 50.7202 -326.888 GPRESSURE: 44209000 -61.2593 56.1031 -129.226 -114.267 232.087 114.051 150.985 -217.437 -402.326 PRESSAVG: 44209000 18.494 -26.5147 41.1935 -26.5147 21.7909 46.5424 41.1935 46.5424 -2.93963 GPRESSAVG: 44209000 20.0971 -25.8294 42.6264 -28.5547 21.3522 50.1851 43.1561 45.208 -2.89607 TIMING: 44209000 CPU: 27302.3, 0.00899886/step Wall: 27302.3, 0.00899886/step, 14.4757 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44209000 1844.9855 10435.6198 6902.5039 66.0820 -67826.5319 -624.4463 0.0000 0.0000 21915.6332 -27286.1539 309.7009 -49201.7871 -27117.8803 310.3356 -73.5225 -77.1662 310791.5458 12.4484 12.8511 PRESSURE: 44209500 502.98 -90.601 -94.3094 -90.601 145.174 -395.513 -94.3094 -395.513 234.123 GPRESSURE: 44209500 562.833 -126.46 -129.964 -202.54 111.849 -349.001 -234.481 -330.034 240.078 PRESSAVG: 44209500 -47.1718 -102.91 -52.8924 -102.91 56.2291 -19.266 -52.8924 -19.266 -17.8905 GPRESSAVG: 44209500 -47.1581 -102.568 -52.9133 -101.538 58.8879 -19.9449 -52.4266 -21.3352 -17.583 TIMING: 44209500 CPU: 27306.8, 0.00901792/step Wall: 27306.8, 0.00901792/step, 14.5051 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44209500 1869.1844 10411.0826 6893.0717 89.0415 -67871.7508 -591.2520 0.0000 0.0000 21836.8088 -27363.8139 308.5870 -49200.6227 -27182.1419 310.2561 294.0924 304.9200 310475.7651 -2.9444 -1.9511 WRITING COORDINATES TO DCD FILE AT STEP 44210000 WRITING COORDINATES TO RESTART FILE AT STEP 44210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44210000 0.4295 -145.837 -141.352 -145.837 121.451 -76.2089 -141.352 -76.2089 -74.9173 GPRESSURE: 44210000 38.8662 -184.999 -294.155 -36.8488 47.3753 33.4416 24.5548 -162.665 -9.99167 PRESSAVG: 44210000 -30.0575 -0.283613 18.01 -0.283613 31.6992 31.1531 18.01 31.1531 2.7364 GPRESSAVG: 44210000 -31.3873 -0.769201 18.7717 0.749101 32.4249 31.4134 20.8412 28.9524 3.3149 TIMING: 44210000 CPU: 27311.4, 0.00908629/step Wall: 27311.4, 0.00908629/step, 14.6138 hours remaining, 3732.339844 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: 44210000 1862.7509 10371.1053 6896.8573 88.1746 -68056.7342 -637.6900 0.0000 0.0000 22087.9643 -27387.5718 312.1362 -49475.5361 -27219.0693 310.0171 15.6545 25.4166 310151.8078 1.4593 1.4508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44210000 LDB: ============= START OF LOAD BALANCING ============== 27314.2 LDB: ============== END OF LOAD BALANCING =============== 27314.2 LDB: =============== DONE WITH MIGRATION ================ 27314.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27314.6 LDB: Largest compute 117 load 0.037928 is 12.6% of average load 0.301142 LDB: Average compute 0.011378 is 3.8% of average load 0.301142 LDB: TIME 27314.6 LOAD: AVG 0.301142 MAX 0.326827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27314.6 LOAD: AVG 0.301142 MAX 0.326827 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27314.6 LOAD: AVG 0.301142 MAX 0.318761 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27314.6 LDB: =============== DONE WITH MIGRATION ================ 27314.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44210500 482.505 -7.86243 165.72 -7.86243 -753.379 -280.729 165.72 -280.729 -707.264 GPRESSURE: 44210500 435.641 -56.5152 241.368 -251.625 -671.388 -364.217 77.5258 -109.008 -649.134 PRESSAVG: 44210500 -17.2176 -20.7481 -55.6975 -20.7481 50.6977 24.2827 -55.6975 24.2827 -0.846707 GPRESSAVG: 44210500 -17.6591 -19.7745 -56.1395 -20.3885 50.7994 24.8129 -56.5227 25.8083 1.68502 TIMING: 44210500 CPU: 27315.9, 0.00907473/step Wall: 27315.9, 0.00907473/step, 14.5939 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44210500 1879.1340 10140.0960 6912.0353 85.8182 -68050.8865 -462.4133 0.0000 0.0000 22011.2210 -27484.9953 311.0517 -49496.2163 -27309.2231 308.9208 -326.0459 -294.9605 311781.1187 10.8778 11.6084 PRESSURE: 44211000 -345.105 -355.322 -124.73 -355.322 -1107.41 248.521 -124.73 248.521 218.511 GPRESSURE: 44211000 -329.022 -239.547 -211.477 -130.035 -817.237 174.597 -231.415 257.698 32.1778 PRESSAVG: 44211000 28.8801 -6.85463 12.4366 -6.85463 -46.8521 46.5253 12.4366 46.5253 16.4692 GPRESSAVG: 44211000 29.4616 -6.55772 12.9867 -6.74955 -47.2671 47.0219 13.3989 43.8612 16.1259 TIMING: 44211000 CPU: 27320.4, 0.00903158/step Wall: 27320.4, 0.00903158/step, 14.5233 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44211000 1876.3138 10318.7603 6865.3275 76.3870 -67919.6337 -554.7794 0.0000 0.0000 21951.0571 -27386.5673 310.2015 -49337.6244 -27216.7712 309.2012 -411.3355 -371.3601 311153.8793 -0.5009 -0.5598 PRESSURE: 44211500 -916.175 -172.069 28.1902 -172.069 717.452 -52.6571 28.1902 -52.6571 -271.34 GPRESSURE: 44211500 -689.871 -305.506 39.4577 -266.453 830.53 -133.203 51.0372 41.6377 -475.592 PRESSAVG: 44211500 -0.597596 -57.1865 -61.1539 -57.1865 44.5905 13.4578 -61.1539 13.4578 -0.332024 GPRESSAVG: 44211500 -1.69054 -56.1117 -62.2499 -55.6035 43.5964 14.0222 -59.9898 15.4674 -1.22569 TIMING: 44211500 CPU: 27324.9, 0.00900505/step Wall: 27324.9, 0.00900505/step, 14.4794 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44211500 1950.3522 10317.5833 6841.6948 92.8474 -67893.9188 -609.3945 0.0000 0.0000 21996.8718 -27303.9638 310.8489 -49300.8356 -27118.4444 309.6214 -156.6878 -111.6445 310578.5028 14.5536 13.5601 LDB: ============= START OF LOAD BALANCING ============== 27328.7 LDB: ============== END OF LOAD BALANCING =============== 27328.7 LDB: =============== DONE WITH MIGRATION ================ 27328.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27329 LDB: Largest compute 280 load 0.039545 is 13.2% of average load 0.300140 LDB: Average compute 0.011361 is 3.8% of average load 0.300140 LDB: TIME 27329 LOAD: AVG 0.30014 MAX 0.321725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27329 LOAD: AVG 0.30014 MAX 0.321725 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27329 LOAD: AVG 0.30014 MAX 0.316384 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27329 LDB: =============== DONE WITH MIGRATION ================ 27329 Info: useSync: 1 useProxySync: 0 PRESSURE: 44212000 671.298 -138.105 -467.492 -138.105 240.598 54.9109 -467.492 54.9109 -761.354 GPRESSURE: 44212000 665.587 -218.798 -422.458 -202.454 243.66 -8.59667 -362.298 87.5776 -755.815 PRESSAVG: 44212000 9.30022 -29.4155 -30.0242 -29.4155 -26.7109 42.6617 -30.0242 42.6617 5.07468 GPRESSAVG: 44212000 7.17844 -29.3277 -28.3368 -31.9805 -26.1297 43.1035 -30.5428 41.5656 5.80024 TIMING: 44212000 CPU: 27329.4, 0.00898177/step Wall: 27329.4, 0.00898177/step, 14.4407 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44212000 1843.0881 10315.2216 6878.7207 83.7838 -67892.1192 -543.6347 0.0000 0.0000 21794.0709 -27520.8689 307.9830 -49314.9397 -27345.2593 309.9855 50.1806 51.1442 310994.3093 -4.1120 -4.3837 PRESSURE: 44212500 -306.151 -91.6766 -105.508 -91.6766 -538.835 -408.276 -105.508 -408.276 -488.007 GPRESSURE: 44212500 -311.515 -241.212 -133.992 -308.541 -606.116 -316.013 -206.721 -551.895 -370.819 PRESSAVG: 44212500 -3.28872 23.4312 20.5598 23.4312 -36.9985 5.73004 20.5598 5.73004 -3.92488 GPRESSAVG: 44212500 -2.58328 24.5468 18.0347 22.3328 -36.7299 5.61197 19.2639 5.64582 -4.11167 TIMING: 44212500 CPU: 27333.9, 0.00898046/step Wall: 27333.9, 0.00898046/step, 14.4373 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44212500 1921.9388 10309.9898 6820.7224 96.4739 -67876.5170 -713.3249 0.0000 0.0000 21859.1661 -27581.5510 308.9029 -49440.7171 -27411.2980 309.0352 -444.3310 -429.4834 311875.6260 -14.7374 -14.4749 PRESSURE: 44213000 94.0552 -264.122 -252.665 -264.122 -66.1159 116.381 -252.665 116.381 -184.081 GPRESSURE: 44213000 248.486 -155.149 -241.772 -389.803 -97.1444 205.541 17.592 -253.23 -250.926 PRESSAVG: 44213000 -40.3299 -62.8047 64.3971 -62.8047 -57.7833 2.00252 64.3971 2.00252 -1.72982 GPRESSAVG: 44213000 -41.9761 -59.6335 66.2457 -63.2541 -60.234 1.32368 66.8236 2.09525 -2.1219 TIMING: 44213000 CPU: 27338.4, 0.00896877/step Wall: 27338.4, 0.00896877/step, 14.4173 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44213000 1932.3783 10406.7206 6839.3354 96.4739 -68065.7656 -468.0996 0.0000 0.0000 21767.5399 -27491.4171 307.6081 -49258.9570 -27329.1594 308.4713 -52.0472 -33.1947 310838.8107 -33.2810 -34.7773 LDB: ============= START OF LOAD BALANCING ============== 27343.1 LDB: ============== END OF LOAD BALANCING =============== 27343.1 LDB: =============== DONE WITH MIGRATION ================ 27343.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27343.4 LDB: Largest compute 280 load 0.040020 is 13.3% of average load 0.301371 LDB: Average compute 0.011393 is 3.8% of average load 0.301371 LDB: TIME 27343.4 LOAD: AVG 0.301371 MAX 0.325323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27343.4 LOAD: AVG 0.301371 MAX 0.325323 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27343.4 LOAD: AVG 0.301371 MAX 0.31914 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27343.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27343.4 PRESSURE: 44213500 -52.2442 -286.73 79.8582 -286.73 446.909 87.5614 79.8582 87.5614 -857.543 GPRESSURE: 44213500 214.995 -281.926 286.953 -500.411 235.489 55.6699 -85.8907 -42.2426 -837.499 PRESSAVG: 44213500 -44.3959 -87.5046 32.052 -87.5046 -14.2001 -1.29253 32.052 -1.29253 8.58114 GPRESSAVG: 44213500 -45.2411 -88.169 32.2523 -88.8755 -15.3427 0.535618 32.4784 -2.52816 9.23043 TIMING: 44213500 CPU: 27342.9, 0.0090244/step Wall: 27342.9, 0.0090244/step, 14.5055 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44213500 1920.5265 10370.8291 6802.4772 75.4784 -67784.6927 -698.3636 0.0000 0.0000 22107.2921 -27206.4530 312.4093 -49313.7451 -27029.5474 310.1678 -154.2928 -129.0049 310376.2765 -16.6716 -17.1178 PRESSURE: 44214000 20.781 282.583 365.644 282.583 -179.065 271.098 365.644 271.098 -218.609 GPRESSURE: 44214000 -93.1036 290.516 269.769 -42.9771 -277.455 231.803 262.104 277.564 -17.3473 PRESSAVG: 44214000 5.75546 -48.419 3.82106 -48.419 -17.1178 -72.9688 3.82106 -72.9688 4.67631 GPRESSAVG: 44214000 5.61446 -47.8255 4.15631 -47.8143 -16.9752 -74.2231 7.57457 -72.5324 3.74982 TIMING: 44214000 CPU: 27347.4, 0.009004/step Wall: 27347.4, 0.009004/step, 14.4714 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44214000 1913.5745 10406.5766 6828.2827 89.3689 -67533.6952 -690.1379 0.0000 0.0000 21984.3722 -27001.6582 310.6723 -48986.0304 -26828.9070 310.9236 -125.6310 -129.3019 312172.8381 -2.2287 -2.5370 PRESSURE: 44214500 71.9662 107.514 -322.573 107.514 147.297 205.691 -322.573 205.691 -643.831 GPRESSURE: 44214500 186.033 151.969 -163.824 210.072 35.5477 89.7275 -493.04 51.0101 -621.565 PRESSAVG: 44214500 -10.0474 2.73908 -19.5779 2.73908 15.9406 24.8261 -19.5779 24.8261 20.3601 GPRESSAVG: 44214500 -10.316 3.46866 -20.3598 3.99544 14.6938 26.5998 -20.7983 25.7239 21.8108 TIMING: 44214500 CPU: 27352, 0.00912754/step Wall: 27352, 0.00912754/step, 14.6687 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44214500 1905.6931 10362.8683 6860.8214 98.3986 -67583.3789 -687.9257 0.0000 0.0000 22002.6177 -27040.9055 310.9301 -49043.5232 -26864.9775 311.7917 -141.5227 -133.3280 310749.9022 8.7511 8.7295 LDB: ============= START OF LOAD BALANCING ============== 27357.5 LDB: ============== END OF LOAD BALANCING =============== 27357.5 LDB: =============== DONE WITH MIGRATION ================ 27357.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27357.9 LDB: Largest compute 280 load 0.041774 is 13.8% of average load 0.302685 LDB: Average compute 0.011396 is 3.8% of average load 0.302685 LDB: TIME 27357.9 LOAD: AVG 0.302685 MAX 0.327686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27357.9 LOAD: AVG 0.302685 MAX 0.327686 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27357.9 LOAD: AVG 0.302685 MAX 0.32 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27357.9 LDB: =============== DONE WITH MIGRATION ================ 27357.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44215000 WRITING COORDINATES TO RESTART FILE AT STEP 44215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44215000 -274.011 -204.286 -358.762 -204.286 -380.386 -169.561 -358.762 -169.561 -158.055 GPRESSURE: 44215000 -268.338 0.0912664 -134.776 2.48984 -427.674 -48.9596 -448.878 -155.067 -74.3631 PRESSAVG: 44215000 -40.0454 -18.4522 16.7532 -18.4522 -1.49377 45.6689 16.7532 45.6689 -9.35922 GPRESSAVG: 44215000 -39.5189 -19.4982 14.8543 -19.0086 0.105158 44.6541 16.402 45.0424 -9.63134 TIMING: 44215000 CPU: 27356.5, 0.00905872/step Wall: 27356.5, 0.00905872/step, 14.5569 hours remaining, 3732.339844 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: 44215000 1920.5574 10480.0458 6900.0809 73.7499 -67719.3606 -714.2755 0.0000 0.0000 21868.0435 -27191.1587 309.0284 -49059.2022 -27016.3955 311.8057 -270.8174 -256.7918 311021.0573 -16.9661 -16.3484 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44215000 PRESSURE: 44215500 -187.56 424.448 -241.802 424.448 -571.421 159.103 -241.802 159.103 133.427 GPRESSURE: 44215500 -326.761 165.494 -195.714 350.29 -454.925 271.736 -380.615 102.876 169.838 PRESSAVG: 44215500 5.93634 -44.2085 -2.4576 -44.2085 5.46079 42.8601 -2.4576 42.8601 -9.0771 GPRESSAVG: 44215500 6.04331 -46.7238 -2.15261 -44.1986 5.43801 45.8058 -3.94354 41.7667 -8.81643 TIMING: 44215500 CPU: 27361, 0.00901604/step Wall: 27361, 0.00901604/step, 14.487 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44215500 1864.9675 10339.4802 6899.9218 92.2962 -67750.5920 -653.6352 0.0000 0.0000 21928.1373 -27279.4242 309.8776 -49207.5615 -27107.1170 310.3884 -208.5179 -203.9493 310797.8963 0.7733 0.8883 PRESSURE: 44216000 182.231 -413.975 97.6284 -413.975 78.2041 -35.0725 97.6284 -35.0725 45.7366 GPRESSURE: 44216000 219.647 -244.598 167.819 -411.853 78.525 -49.1908 202.798 36.5796 84.9644 PRESSAVG: 44216000 -21.5993 -40.1981 29.0311 -40.1981 -70.1049 34.1754 29.0311 34.1754 -9.7596 GPRESSAVG: 44216000 -21.5267 -39.2989 29.4879 -41.2695 -72.4751 32.7078 30.6547 34.6963 -9.09701 TIMING: 44216000 CPU: 27365.5, 0.00900033/step Wall: 27365.5, 0.00900033/step, 14.4605 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44216000 1798.4250 10378.2693 6918.0003 81.8051 -67731.2224 -686.1771 0.0000 0.0000 21863.4165 -27377.4833 308.9630 -49240.8998 -27217.5590 309.6788 102.0573 127.7122 310728.9586 -33.8213 -34.3662 PRESSURE: 44216500 -364.452 -187.51 262.24 -187.51 -226.106 461.889 262.24 461.889 -335.918 GPRESSURE: 44216500 -451.836 -47.9637 215.793 -174.591 -196.074 398.431 334.356 503.164 -164.32 PRESSAVG: 44216500 10.6011 -42.7165 -65.8254 -42.7165 7.79043 19.8539 -65.8254 19.8539 -19.5104 GPRESSAVG: 44216500 11.6488 -42.4254 -65.4925 -44.3299 7.79109 19.8447 -64.676 18.0557 -19.2077 TIMING: 44216500 CPU: 27370, 0.00895879/step Wall: 27370, 0.00895879/step, 14.3925 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44216500 1927.7648 10231.7104 6904.8777 83.6815 -67895.3151 -576.7401 0.0000 0.0000 21662.3618 -27661.6588 306.1218 -49324.0206 -27490.3088 308.9094 -308.8254 -270.7433 310661.7199 -0.3730 0.0774 LDB: ============= START OF LOAD BALANCING ============== 27371.9 LDB: ============== END OF LOAD BALANCING =============== 27371.9 LDB: =============== DONE WITH MIGRATION ================ 27372 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27372.3 LDB: Largest compute 280 load 0.040180 is 13.3% of average load 0.302223 LDB: Average compute 0.011376 is 3.8% of average load 0.302223 LDB: TIME 27372.3 LOAD: AVG 0.302223 MAX 0.320328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27372.3 LOAD: AVG 0.302223 MAX 0.320328 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27372.3 LOAD: AVG 0.302223 MAX 0.320328 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27372.3 LDB: =============== DONE WITH MIGRATION ================ 27372.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44217000 210.101 -333.221 420.417 -333.221 -323.309 -93.9646 420.417 -93.9646 128.774 GPRESSURE: 44217000 79.0665 -423.484 364.848 -170.794 -141.204 -42.2998 611.272 -287.714 169.302 PRESSAVG: 44217000 -51.5766 -48.0018 18.4143 -48.0018 45.5089 15.3143 18.4143 15.3143 15.1075 GPRESSAVG: 44217000 -53.0728 -50.4696 18.3382 -48.8372 46.5658 17.0048 18.1026 11.5051 15.5164 TIMING: 44217000 CPU: 27374.5, 0.00895834/step Wall: 27374.5, 0.00895834/step, 14.3906 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44217000 1856.2986 10350.4829 6911.0411 88.0393 -67617.3966 -819.0564 0.0000 0.0000 21931.1120 -27299.4792 309.9196 -49230.5911 -27120.8870 309.8259 5.1884 35.7214 309739.5851 3.0133 3.0032 PRESSURE: 44217500 125.902 287.616 -115.218 287.616 246.524 10.2128 -115.218 10.2128 -292.769 GPRESSURE: 44217500 42.314 151.241 -186.107 509.204 347.205 -9.84553 -140.5 137.787 -275.363 PRESSAVG: 44217500 -21.8172 4.94457 -0.760081 4.94457 40.628 -8.97387 -0.760081 -8.97387 2.40571 GPRESSAVG: 44217500 -21.1335 4.86347 -2.05606 5.08703 40.6411 -9.62415 1.87036 -7.47329 1.52862 TIMING: 44217500 CPU: 27379, 0.00899211/step Wall: 27379, 0.00899211/step, 14.4436 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44217500 1842.7151 10294.8839 6880.6568 78.2067 -67617.9438 -757.7195 0.0000 0.0000 21882.2681 -27396.9327 309.2294 -49279.2007 -27222.0219 309.8338 26.5523 38.0520 309724.6089 7.0722 7.0121 PRESSURE: 44218000 107.546 -48.3635 -50.652 -48.3635 -59.556 -292.226 -50.652 -292.226 -2.57626 GPRESSURE: 44218000 107.607 -77.6138 -162.474 -43.3631 -2.96483 -292.409 -95.4235 -240.648 11.0577 PRESSAVG: 44218000 26.4039 -18.0832 -39.7962 -18.0832 2.79084 -34.7754 -39.7962 -34.7754 -26.339 GPRESSAVG: 44218000 27.4036 -19.5557 -39.7497 -18.9489 1.8341 -34.8965 -41.5825 -36.391 -23.6871 TIMING: 44218000 CPU: 27383.5, 0.00899636/step Wall: 27383.5, 0.00899636/step, 14.4492 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44218000 1832.9341 10383.6199 6940.0223 91.2214 -67881.3260 -634.5109 0.0000 0.0000 21955.5215 -27312.5177 310.2646 -49268.0392 -27135.2301 309.4400 15.1379 38.5666 309763.9361 0.9519 1.8502 LDB: ============= START OF LOAD BALANCING ============== 27386.3 LDB: ============== END OF LOAD BALANCING =============== 27386.3 LDB: =============== DONE WITH MIGRATION ================ 27386.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27386.7 LDB: Largest compute 137 load 0.036953 is 12.3% of average load 0.300977 LDB: Average compute 0.011337 is 3.8% of average load 0.300977 LDB: TIME 27386.7 LOAD: AVG 0.300977 MAX 0.321057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27386.7 LOAD: AVG 0.300977 MAX 0.321057 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27386.7 LOAD: AVG 0.300977 MAX 0.318743 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27386.7 LDB: =============== DONE WITH MIGRATION ================ 27386.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44218500 92.2565 -309.863 -259.798 -309.863 -379.515 128.064 -259.798 128.064 -99.4233 GPRESSURE: 44218500 122.868 -281.29 -403.411 -220.071 -413.442 43.3813 -208.659 73.9781 -81.2537 PRESSAVG: 44218500 9.80539 -2.61033 47.2211 -2.61033 -83.1549 -61.9091 47.2211 -61.9091 16.8914 GPRESSAVG: 44218500 9.97747 -2.94856 45.718 -2.67129 -82.792 -61.6699 46.3744 -62.2043 15.063 TIMING: 44218500 CPU: 27388, 0.00899406/step Wall: 27388, 0.00899406/step, 14.4442 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44218500 1829.4664 10375.7773 6846.6134 83.7472 -67760.7200 -718.1130 0.0000 0.0000 22074.6945 -27268.5341 311.9487 -49343.2286 -27096.9344 309.5763 -128.8939 -123.9425 310339.6419 -18.8194 -19.2505 PRESSURE: 44219000 737.524 -212.371 -1.56463 -212.371 -233.763 238.735 -1.56463 238.735 -115.834 GPRESSURE: 44219000 645.545 -66.869 -130.933 -230.516 -34.8634 78.8095 38.7496 -40.048 -111.91 PRESSAVG: 44219000 17.7121 11.4112 32.5164 11.4112 -63.9971 -11.0018 32.5164 -11.0018 -12.3897 GPRESSAVG: 44219000 16.9328 10.0642 29.9452 8.06404 -61.5399 -9.36525 32.26 -12.2991 -12.8165 TIMING: 44219000 CPU: 27392.5, 0.00901686/step Wall: 27392.5, 0.00901686/step, 14.4796 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44219000 1886.5745 10239.6356 6917.9892 98.2349 -67839.9567 -525.1721 0.0000 0.0000 21851.6813 -27371.0133 308.7971 -49222.6946 -27190.2837 309.6407 129.3088 166.2574 311038.8317 -19.5583 -19.1412 PRESSURE: 44219500 460.323 -81.0475 -109.233 -81.0475 547.876 177.781 -109.233 177.781 146.971 GPRESSURE: 44219500 342.741 -166.866 -110.14 137.528 608.914 238.915 -61.3237 329.787 305.493 PRESSAVG: 44219500 65.2108 -6.84036 66.7811 -6.84036 -60.1814 1.61029 66.7811 1.61029 18.2896 GPRESSAVG: 44219500 66.9184 -7.29868 68.7448 -5.26707 -59.4015 0.568292 65.8112 1.48898 18.723 TIMING: 44219500 CPU: 27397, 0.00899754/step Wall: 27397, 0.00899754/step, 14.4473 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44219500 1846.1608 10418.8322 6895.6286 80.8593 -68023.0044 -455.3892 0.0000 0.0000 21735.0909 -27501.8218 307.1495 -49236.9127 -27332.7703 307.7192 385.0566 419.0495 310663.3978 7.7730 8.7466 LDB: ============= START OF LOAD BALANCING ============== 27400.7 LDB: ============== END OF LOAD BALANCING =============== 27400.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27400.7 LDB: ============= START OF LOAD BALANCING ============== 27401.1 LDB: Largest compute 280 load 0.038775 is 12.9% of average load 0.301105 LDB: Average compute 0.011338 is 3.8% of average load 0.301105 LDB: TIME 27401.1 LOAD: AVG 0.301105 MAX 0.327738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27401.1 LOAD: AVG 0.301105 MAX 0.327738 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27401.1 LOAD: AVG 0.301105 MAX 0.318755 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27401.1 LDB: =============== DONE WITH MIGRATION ================ 27401.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44220000 613.902 -190.868 205.276 -190.868 -185.444 397.313 205.276 397.313 9.63882 GPRESSURE: 44220000 546.964 -266.613 151.144 -45.7305 -112.079 365.074 14.9031 224.571 7.29796 PRESSAVG: 44220000 127.216 45.8468 4.00601 45.8468 -94.0369 69.3363 4.00601 69.3363 18.059 GPRESSAVG: 44220000 128.117 45.6303 4.018 46.8123 -95.6252 67.3226 2.77153 68.6074 16.646 TIMING: 44220000 CPU: 27401.5, 0.00897397/step Wall: 27401.5, 0.00897397/step, 14.4082 hours remaining, 3732.339844 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: 44220000 1916.8154 10269.5787 6943.5740 85.1193 -67940.7507 -571.6418 0.0000 0.0000 21931.7968 -27365.5083 309.9293 -49297.3051 -27185.5330 308.6504 146.0322 147.3944 310784.2702 17.0795 16.3792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44220000 WRITING COORDINATES TO DCD FILE AT STEP 44220000 WRITING COORDINATES TO RESTART FILE AT STEP 44220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44220500 -75.4201 47.6804 -66.5227 47.6804 319.964 -56.427 -66.5227 -56.427 -144.388 GPRESSURE: 44220500 -13.5209 -71.4322 -8.73289 36.965 274.151 -199.676 -95.2508 -3.92059 -85.2036 PRESSAVG: 44220500 52.7679 -18.7101 -28.2533 -18.7101 -34.6566 -35.2972 -28.2533 -35.2972 -0.789253 GPRESSAVG: 44220500 54.8415 -17.2811 -26.5801 -20.0105 -33.387 -34.1792 -28.1122 -34.126 -0.734581 TIMING: 44220500 CPU: 27405.9, 0.00895446/step Wall: 27405.9, 0.00895446/step, 14.3756 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44220500 1859.2041 10427.1568 6938.0013 84.5706 -67657.9218 -667.9325 0.0000 0.0000 21960.1390 -27056.7826 310.3298 -49016.9216 -26890.0227 310.3061 33.3853 58.4756 311161.3489 5.7740 6.9066 PRESSURE: 44221000 1.99695 268.301 142.681 268.301 79.5031 -229.873 142.681 -229.873 -720.049 GPRESSURE: 44221000 16.1896 258.697 183.63 73.6646 170.797 -219.392 3.3822 -277.803 -749.406 PRESSAVG: 44221000 47.3823 -5.09865 37.4112 -5.09865 -8.53744 19.3842 37.4112 19.3842 3.91223 GPRESSAVG: 44221000 48.3886 -5.27312 37.5264 -3.95883 -8.88565 20.5112 39.1484 20.6362 4.56421 TIMING: 44221000 CPU: 27410.4, 0.00895633/step Wall: 27410.4, 0.00895633/step, 14.3774 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44221000 1892.7700 10356.0963 6902.0133 76.9582 -68126.7550 -506.5721 0.0000 0.0000 22138.3978 -27267.0916 312.8489 -49405.4893 -27099.8439 311.0466 -212.8496 -187.4730 309200.1791 14.2524 14.6891 LDB: ============= START OF LOAD BALANCING ============== 27415.1 LDB: ============== END OF LOAD BALANCING =============== 27415.1 LDB: =============== DONE WITH MIGRATION ================ 27415.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27415.4 LDB: Largest compute 280 load 0.038391 is 12.7% of average load 0.301752 LDB: Average compute 0.011392 is 3.8% of average load 0.301752 LDB: TIME 27415.4 LOAD: AVG 0.301752 MAX 0.332941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27415.4 LOAD: AVG 0.301752 MAX 0.332941 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27415.4 LOAD: AVG 0.301752 MAX 0.319498 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27415.4 LDB: =============== DONE WITH MIGRATION ================ 27415.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44221500 -609.983 -302.544 -165.645 -302.544 119.891 -99.0618 -165.645 -99.0617 -944.104 GPRESSURE: 44221500 -607.556 -317.342 -115.821 -257.387 31.2599 -39.1629 -199.652 -251.74 -774.569 PRESSAVG: 44221500 14.5073 -14.1989 -59.7164 -14.1989 -6.09442 9.05824 -59.7164 9.05824 4.26954 GPRESSAVG: 44221500 14.9784 -13.2218 -60.693 -12.7426 -6.17941 6.17169 -61.2077 9.90367 5.49764 TIMING: 44221500 CPU: 27414.9, 0.00900511/step Wall: 27414.9, 0.00900511/step, 14.4544 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44221500 1876.7071 10283.5120 6877.6308 84.9009 -67811.4858 -610.5305 0.0000 0.0000 21938.5392 -27360.7263 310.0246 -49299.2655 -27185.4986 311.1500 -478.0651 -450.2883 310300.0453 4.2275 4.7656 PRESSURE: 44222000 399.309 77.8796 90.5213 77.8796 246.608 -293.873 90.5213 -293.873 839.175 GPRESSURE: 44222000 451.344 126.289 77.6414 -0.223336 235.238 -280.455 78.2553 -148.488 779.421 PRESSAVG: 44222000 -43.491 -14.8825 -46.7829 -14.8825 -12.308 -3.83269 -46.7829 -3.83269 15.5248 GPRESSAVG: 44222000 -44.2654 -15.217 -49.7238 -16.4196 -11.828 -4.12699 -43.0629 -6.05521 13.1262 TIMING: 44222000 CPU: 27419.4, 0.00900761/step Wall: 27419.4, 0.00900761/step, 14.4572 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44222000 1878.8489 10365.6856 6873.1469 76.2274 -67547.6858 -725.2469 0.0000 0.0000 22020.0909 -27058.9331 311.1770 -49079.0240 -26880.8484 311.4434 495.0307 488.6675 310459.5448 -13.4247 -14.3224 PRESSURE: 44222500 183.155 -206.514 -133.383 -206.514 504.941 92.8375 -133.383 92.8375 343.768 GPRESSURE: 44222500 319.185 -308.499 69.1481 -163.038 552.416 273.338 -225.396 120.834 196.709 PRESSAVG: 44222500 -19.5272 -16.7793 -10.0751 -16.7793 60.119 23.56 -10.0751 23.56 24.0331 GPRESSAVG: 44222500 -19.5804 -17.4983 -9.65634 -11.1615 59.1782 23.768 -10.9834 25.36 23.2125 TIMING: 44222500 CPU: 27423.9, 0.0089797/step Wall: 27423.9, 0.0089797/step, 14.4112 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44222500 1900.1983 10449.0717 6886.7068 72.1386 -67704.0993 -573.3134 0.0000 0.0000 22154.6636 -26814.6336 313.0787 -48969.2972 -26643.0190 312.1159 343.9548 356.1034 311196.6856 21.5416 20.9368 LDB: ============= START OF LOAD BALANCING ============== 27429.5 LDB: ============== END OF LOAD BALANCING =============== 27429.5 LDB: =============== DONE WITH MIGRATION ================ 27429.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27429.8 LDB: Largest compute 2520 load 0.037940 is 12.7% of average load 0.299900 LDB: Average compute 0.011325 is 3.8% of average load 0.299900 LDB: TIME 27429.8 LOAD: AVG 0.2999 MAX 0.328201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27429.8 LOAD: AVG 0.2999 MAX 0.328201 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27429.8 LOAD: AVG 0.2999 MAX 0.317485 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27429.8 LDB: =============== DONE WITH MIGRATION ================ 27429.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44223000 -505.315 63.8804 -201.893 63.8804 -262.654 -316.487 -201.893 -316.487 -260.396 GPRESSURE: 44223000 -453.704 48.2838 -267.486 42.1518 -322.968 -206.295 -119.922 -12.4122 -231.622 PRESSAVG: 44223000 18.7148 -16.405 -3.80174 -16.405 -53.9398 -17.5399 -3.80174 -17.5399 2.28219 GPRESSAVG: 44223000 18.6489 -15.3234 -2.82671 -19.0779 -53.6702 -18.7136 -4.40972 -18.1253 1.48341 TIMING: 44223000 CPU: 27428.4, 0.00901618/step Wall: 27428.4, 0.00901618/step, 14.4685 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44223000 1882.1069 10382.9541 6931.3294 81.7212 -67528.5521 -738.8590 0.0000 0.0000 21959.7851 -27029.5145 310.3248 -48989.2996 -26848.9673 312.1100 -342.7885 -336.0980 312036.1265 -10.9809 -11.1793 PRESSURE: 44223500 -395.23 -175.882 -130.639 -175.882 -847.058 209.847 -130.639 209.847 -166.793 GPRESSURE: 44223500 -180.438 -2.29853 -40.9715 -62.4713 -832.096 152.372 -270.247 194.743 -277.16 PRESSAVG: 44223500 -77.6378 -19.4035 22.1307 -19.4035 38.0446 -37.5819 22.1307 -37.5819 23.2844 GPRESSAVG: 44223500 -79.4596 -18.9915 19.8822 -19.6752 37.5335 -39.6224 22.8369 -37.1171 22.8651 TIMING: 44223500 CPU: 27432.9, 0.00891591/step Wall: 27432.9, 0.00891591/step, 14.3063 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44223500 1898.4362 10307.9119 6913.1261 90.3505 -67447.2518 -761.1390 0.0000 0.0000 21942.0207 -27056.5454 310.0738 -48998.5662 -26882.2457 311.6994 -469.6935 -429.8982 311410.7909 -5.4362 -6.3536 PRESSURE: 44224000 45.458 84.9153 103.017 84.9153 -61.7415 109.729 103.017 109.729 -663.313 GPRESSURE: 44224000 29.7591 45.1475 -23.9031 310.085 20.4103 205.052 168.135 82.8777 -649.903 PRESSAVG: 44224000 -18.4397 -103.477 -2.05718 -103.477 1.17035 15.8923 -2.05718 15.8923 -5.56133 GPRESSAVG: 44224000 -18.2687 -101.661 -1.45113 -102.682 1.38763 14.7472 -1.89211 16.6662 -5.43102 TIMING: 44224000 CPU: 27437.3, 0.00889078/step Wall: 27437.3, 0.00889078/step, 14.2648 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44224000 1908.8606 10301.8093 6918.6995 76.1520 -67669.6483 -691.9699 0.0000 0.0000 21979.1628 -27176.9339 310.5986 -49156.0968 -27002.1999 310.9548 -226.5322 -199.9112 310960.1581 -7.6102 -7.4373 PRESSURE: 44224500 32.7867 387.744 178.429 387.744 -297.28 42.4621 178.429 42.4621 -104.634 GPRESSURE: 44224500 176.054 409.905 128.458 262.561 -358.579 -54.6124 256.074 -213.57 -112.622 PRESSAVG: 44224500 2.94381 5.76851 -13.4489 5.76851 -10.4021 14.4473 -13.4489 14.4473 35.3977 GPRESSAVG: 44224500 4.52251 6.49991 -12.9955 5.88465 -10.2923 13.8063 -12.6779 14.4749 38.6347 TIMING: 44224500 CPU: 27441.8, 0.00892935/step Wall: 27441.8, 0.00892934/step, 14.3254 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44224500 1896.2297 10237.0533 6925.9094 92.9728 -67748.2630 -705.8437 0.0000 0.0000 22148.5362 -27153.4053 312.9921 -49301.9415 -26970.8593 310.0503 -123.0423 -98.3825 310272.7098 9.3132 10.9550 LDB: ============= START OF LOAD BALANCING ============== 27443.7 LDB: ============== END OF LOAD BALANCING =============== 27443.7 LDB: =============== DONE WITH MIGRATION ================ 27443.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27444.1 LDB: Largest compute 2549 load 0.035790 is 11.9% of average load 0.301514 LDB: Average compute 0.011365 is 3.8% of average load 0.301514 LDB: TIME 27444.1 LOAD: AVG 0.301514 MAX 0.327052 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27444.1 LOAD: AVG 0.301514 MAX 0.327052 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27444.1 LOAD: AVG 0.301514 MAX 0.317739 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27444.1 LDB: =============== DONE WITH MIGRATION ================ 27444.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44225000 138.123 420.451 -23.2293 420.451 -304.372 172.952 -23.2293 172.952 69.9978 GPRESSURE: 44225000 305.696 309.486 -111.458 327.658 -260.015 61.5606 93.534 182.753 15.5828 PRESSAVG: 44225000 30.8236 -1.23394 -16.6595 -1.23394 13.4555 -34.8027 -16.6595 -34.8027 -8.30216 GPRESSAVG: 44225000 30.5996 -1.36043 -15.6909 -0.33113 12.5655 -34.0658 -17.6233 -35.8401 -8.87404 TIMING: 44225000 CPU: 27446.3, 0.00900025/step Wall: 27446.3, 0.00900025/step, 14.4379 hours remaining, 3732.339844 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: 44225000 1902.2436 10445.5569 6892.2258 85.1371 -67206.1653 -853.8864 0.0000 0.0000 21960.0131 -26774.8751 310.3280 -48734.8882 -26601.4418 311.8100 -32.0836 20.4214 311121.4612 11.9923 11.4304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44225000 WRITING COORDINATES TO DCD FILE AT STEP 44225000 WRITING COORDINATES TO RESTART FILE AT STEP 44225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44225500 251.885 -37.7159 -75.9553 -37.7159 -86.7012 -137.129 -75.9553 -137.129 -17.8675 GPRESSURE: 44225500 332.229 -68.6791 23.5009 -18.9824 -197.146 -31.4399 -103.614 -158.275 3.54102 PRESSAVG: 44225500 -24.7534 -28.615 -19.5537 -28.615 31.4124 -42.6529 -19.5537 -42.6529 13.7053 GPRESSAVG: 44225500 -25.345 -27.8143 -18.5717 -26.9785 31.5326 -40.7328 -20.2855 -42.4014 14.7652 TIMING: 44225500 CPU: 27450.8, 0.00893003/step Wall: 27450.8, 0.00893003/step, 14.324 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44225500 1877.9540 10358.2272 6918.8298 91.5252 -67780.0609 -638.6557 0.0000 0.0000 21950.4275 -27221.7528 310.1926 -49172.1804 -27044.7333 312.1479 49.1053 46.2079 309351.5700 6.7881 6.9842 PRESSURE: 44226000 50.9914 -215.894 200.858 -215.894 380.294 -65.7049 200.858 -65.7049 140.969 GPRESSURE: 44226000 62.9115 3.39681 192.916 -223.253 432.928 -171.294 -80.2475 127.222 128.701 PRESSAVG: 44226000 -30.3355 -68.7599 -59.7791 -68.7599 15.96 3.45464 -59.7791 3.45464 -0.106787 GPRESSAVG: 44226000 -30.8173 -68.6937 -61.1041 -66.9064 14.3619 3.46826 -60.2248 2.18039 0.642603 TIMING: 44226000 CPU: 27455.2, 0.00892282/step Wall: 27455.2, 0.00892282/step, 14.3112 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44226000 1902.9071 10413.6666 6899.0615 95.2734 -67692.1727 -713.1518 0.0000 0.0000 21841.0411 -27253.3748 308.6468 -49094.4159 -27080.1222 310.0749 190.7513 208.1802 310879.1088 -4.8274 -5.2709 LDB: ============= START OF LOAD BALANCING ============== 27458.1 LDB: ============== END OF LOAD BALANCING =============== 27458.1 LDB: =============== DONE WITH MIGRATION ================ 27458.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27458.4 LDB: Largest compute 280 load 0.036586 is 12.2% of average load 0.300913 LDB: Average compute 0.011368 is 3.8% of average load 0.300913 LDB: TIME 27458.4 LOAD: AVG 0.300913 MAX 0.330335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27458.4 LOAD: AVG 0.300913 MAX 0.330335 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27458.4 LOAD: AVG 0.300913 MAX 0.318929 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27458.4 LDB: =============== DONE WITH MIGRATION ================ 27458.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44226500 375.841 -27.7295 -216.243 -27.7295 797.133 -528.78 -216.243 -528.78 439.815 GPRESSURE: 44226500 452.544 153.719 -171.421 -48.6889 729.066 -634.673 -158.581 -593.097 474.028 PRESSAVG: 44226500 -139.554 -2.02512 -47.4596 -2.02512 78.8202 -30.9315 -47.4596 -30.9315 -20.3602 GPRESSAVG: 44226500 -138.568 -3.0658 -49.5817 -3.49468 78.8954 -30.7687 -46.4736 -29.7213 -20.1488 TIMING: 44226500 CPU: 27459.7, 0.0089816/step Wall: 27459.7, 0.0089816/step, 14.4042 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44226500 1842.2910 10391.1594 6899.1901 90.8095 -67870.2342 -503.3486 0.0000 0.0000 22046.6915 -27103.4413 311.5529 -49150.1328 -26917.2064 310.5696 537.5962 551.8794 311104.6945 -27.0313 -26.6071 PRESSURE: 44227000 113.262 248.434 -297.038 248.434 207.719 165.904 -297.038 165.904 -789.693 GPRESSURE: 44227000 263.516 334.771 -176.816 219.542 31.8207 233.103 -96.4413 361.305 -749.663 PRESSAVG: 44227000 -6.71707 -28.2037 29.8444 -28.2037 58.454 15.6058 29.8444 15.6058 19.0048 GPRESSAVG: 44227000 -6.04107 -28.4278 31.0734 -29.5604 60.685 15.8225 31.2272 15.8897 19.6788 TIMING: 44227000 CPU: 27464.2, 0.00888748/step Wall: 27464.2, 0.00888748/step, 14.2521 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44227000 1878.5980 10431.6217 6935.1861 69.5610 -67667.5393 -716.8610 0.0000 0.0000 21995.8358 -27073.5978 310.8343 -49069.4336 -26890.1133 311.0403 -156.2373 -151.4419 311246.9514 23.5806 24.7742 PRESSURE: 44227500 206.792 97.5806 231.213 97.5806 745.76 71.8322 231.213 71.8322 33.3835 GPRESSURE: 44227500 153.574 161.168 224.33 42.1462 643.076 -39.6936 169.29 -10.2858 192.364 PRESSAVG: 44227500 -31.7117 -38.2568 9.91589 -38.2568 -10.7615 40.2782 9.91589 40.2782 -28.8134 GPRESSAVG: 44227500 -29.3213 -40.529 9.48562 -37.1915 -10.6825 40.5796 10.0461 41.827 -29.4528 TIMING: 44227500 CPU: 27468.6, 0.00896373/step Wall: 27468.6, 0.00896373/step, 14.3731 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44227500 1884.1938 10483.6440 6910.7899 82.1510 -67855.6557 -567.8711 0.0000 0.0000 22082.0612 -26980.6869 312.0528 -49062.7482 -26817.0866 312.4237 328.6454 329.6714 310498.7140 -23.7622 -23.1522 LDB: ============= START OF LOAD BALANCING ============== 27472.4 LDB: ============== END OF LOAD BALANCING =============== 27472.4 LDB: =============== DONE WITH MIGRATION ================ 27472.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27472.8 LDB: Largest compute 2492 load 0.037219 is 12.3% of average load 0.303567 LDB: Average compute 0.011399 is 3.8% of average load 0.303567 LDB: TIME 27472.8 LOAD: AVG 0.303567 MAX 0.331929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27472.8 LOAD: AVG 0.303567 MAX 0.331929 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27472.8 LOAD: AVG 0.303567 MAX 0.321159 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27472.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27472.8 PRESSURE: 44228000 -490.423 -501.142 114.218 -501.142 287.529 34.3244 114.218 34.3244 -506.605 GPRESSURE: 44228000 -538.882 -502.674 143.331 -265.537 354.858 -34.3275 -40.3637 48.3009 -386.48 PRESSAVG: 44228000 -19.3756 -62.4085 45.1425 -62.4085 20.3885 -1.05538 45.1425 -1.05538 -14.5808 GPRESSAVG: 44228000 -20.9707 -61.9727 44.9239 -62.0921 21.1504 -1.00774 46.0363 -0.664556 -13.5512 TIMING: 44228000 CPU: 27473.1, 0.00900896/step Wall: 27473.1, 0.00900896/step, 14.4444 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44228000 1924.6386 10398.6606 6862.5801 77.7408 -67696.9445 -660.4830 0.0000 0.0000 22109.0645 -26984.7429 312.4344 -49093.8075 -26813.3421 311.9704 -236.4996 -190.1679 310632.7169 -4.5226 -4.4572 PRESSURE: 44228500 152.67 32.191 282.286 32.191 -176.981 45.0211 282.286 45.0211 266.935 GPRESSURE: 44228500 197.52 98.2924 428.755 32.0724 -162.995 -7.66933 271.59 88.3296 267.429 PRESSAVG: 44228500 -16.858 -26.2772 -57.4665 -26.2772 30.8639 73.5931 -57.4665 73.5931 -19.5317 GPRESSAVG: 44228500 -16.0574 -25.8252 -56.523 -24.8724 31.0827 74.1463 -55.7352 72.687 -20.2739 TIMING: 44228500 CPU: 27477.6, 0.0088968/step Wall: 27477.6, 0.0088968/step, 14.2633 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44228500 1875.1199 10211.4833 6899.6196 88.9397 -67670.8681 -577.3089 0.0000 0.0000 21957.6428 -27215.3718 310.2945 -49173.0145 -27041.2855 312.1289 80.8745 100.6515 310201.3669 -1.8419 -1.7495 PRESSURE: 44229000 -514.706 -253.634 570.967 -253.634 -254.469 0.455053 570.967 0.455053 -526.759 GPRESSURE: 44229000 -434.402 -228.11 609.744 -216.199 -328.378 -105.683 618.829 -51.9137 -455.212 PRESSAVG: 44229000 -6.60844 -6.94561 93.6046 -6.94561 -27.0171 4.21716 93.6046 4.21716 -8.86982 GPRESSAVG: 44229000 -6.96252 -6.8554 93.25 -7.42555 -28.2987 4.05711 93.236 3.65846 -7.60759 TIMING: 44229000 CPU: 27482, 0.00888256/step Wall: 27482, 0.00888256/step, 14.2392 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44229000 1825.0875 10311.0939 6830.5256 80.3200 -67506.6753 -673.3859 0.0000 0.0000 21857.6214 -27275.4128 308.8811 -49133.0342 -27105.7716 310.4657 -431.9780 -405.9973 312729.8015 -14.1651 -14.2896 LDB: ============= START OF LOAD BALANCING ============== 27486.6 LDB: ============== END OF LOAD BALANCING =============== 27486.6 LDB: =============== DONE WITH MIGRATION ================ 27486.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27487 LDB: Largest compute 280 load 0.038382 is 12.7% of average load 0.301430 LDB: Average compute 0.011351 is 3.8% of average load 0.301430 LDB: TIME 27487 LOAD: AVG 0.30143 MAX 0.326226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27487 LOAD: AVG 0.30143 MAX 0.326226 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27487 LOAD: AVG 0.30143 MAX 0.319056 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27487 LDB: =============== DONE WITH MIGRATION ================ 27487 Info: useSync: 1 useProxySync: 0 PRESSURE: 44229500 -102.502 -369.639 -236.012 -369.639 -818.45 108.482 -236.012 108.482 243.188 GPRESSURE: 44229500 -98.887 -254.561 -237.463 -322.403 -562.396 172.83 -227.415 168.778 90.2579 PRESSAVG: 44229500 -0.34691 -34.9255 -9.13035 -34.9255 -42.3895 16.965 -9.13035 16.965 19.8842 GPRESSAVG: 44229500 -0.379104 -36.164 -8.43556 -33.9488 -42.9673 15.6957 -8.07742 17.6678 20.5225 TIMING: 44229500 CPU: 27486.5, 0.00893617/step Wall: 27486.5, 0.00893617/step, 14.3239 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44229500 1845.9367 10311.7758 6886.1444 78.7346 -68008.4169 -465.0693 0.0000 0.0000 21816.0577 -27534.8371 308.2937 -49350.8948 -27366.6246 309.6696 -225.9212 -190.3417 311421.1119 -7.6174 -7.6079 WRITING COORDINATES TO DCD FILE AT STEP 44230000 WRITING COORDINATES TO RESTART FILE AT STEP 44230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44230000 -248.522 -173.107 398.393 -173.107 83.9757 27.6939 398.393 27.6939 139.544 GPRESSURE: 44230000 -172.513 4.17477 451.162 -95.849 174.338 177.119 214.528 -44.5927 51.652 PRESSAVG: 44230000 -109.627 -54.8876 -23.9062 -54.8876 44.8713 25.2082 -23.9062 25.2082 27.4725 GPRESSAVG: 44230000 -110.02 -53.6443 -23.5029 -55.4477 45.4062 25.5939 -21.6352 23.6038 27.6564 TIMING: 44230000 CPU: 27490.9, 0.00885267/step Wall: 27490.9, 0.00885267/step, 14.1889 hours remaining, 3732.339844 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: 44230000 1872.6754 10286.7056 6848.0775 82.4422 -67907.9786 -585.6214 0.0000 0.0000 21859.2583 -27544.4409 308.9042 -49403.6992 -27366.4918 308.8018 -8.3339 17.8259 310941.1999 -12.4276 -12.3191 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44230000 PRESSURE: 44230500 256.378 -64.5374 342.278 -64.5374 -84.691 25.9676 342.278 25.9676 -253.212 GPRESSURE: 44230500 337.375 -3.33771 242.943 90.2968 -182.744 165.069 333.281 51.3667 -272.16 PRESSAVG: 44230500 1.31798 -35.7563 20.297 -35.7563 18.2986 -19.0427 20.297 -19.0427 7.64326 GPRESSAVG: 44230500 -0.585694 -35.3366 21.0434 -35.1461 18.8904 -18.1292 18.6436 -19.5913 8.12333 TIMING: 44230500 CPU: 27495.4, 0.00890271/step Wall: 27495.4, 0.0089027/step, 14.2678 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44230500 1895.6310 10324.6401 6891.9522 92.6943 -67672.2144 -653.3184 0.0000 0.0000 21819.5631 -27301.0520 308.3433 -49120.6152 -27133.1021 309.4080 -27.1752 -39.1762 311506.5501 9.0866 8.8093 LDB: ============= START OF LOAD BALANCING ============== 27500.9 LDB: ============== END OF LOAD BALANCING =============== 27500.9 LDB: =============== DONE WITH MIGRATION ================ 27500.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27501.3 LDB: Largest compute 280 load 0.036314 is 12.1% of average load 0.299546 LDB: Average compute 0.011337 is 3.8% of average load 0.299546 LDB: TIME 27501.3 LOAD: AVG 0.299546 MAX 0.320172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27501.3 LOAD: AVG 0.299546 MAX 0.320172 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27501.3 LOAD: AVG 0.299546 MAX 0.317291 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27501.3 LDB: =============== DONE WITH MIGRATION ================ 27501.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44231000 174.703 -324.28 13.2823 -324.28 174.521 -169.234 13.2823 -169.234 250.228 GPRESSURE: 44231000 246.34 -547.254 -11.6626 -128.05 97.8922 -189.196 54.3845 -309.674 288.662 PRESSAVG: 44231000 2.63274 2.79025 91.297 2.79025 8.09984 63.5767 91.297 63.5767 -36.022 GPRESSAVG: 44231000 2.85391 3.64085 90.2932 5.24394 6.34021 63.3404 89.8731 63.1264 -35.0483 TIMING: 44231000 CPU: 27499.9, 0.0089888/step Wall: 27499.9, 0.0089888/step, 14.4045 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44231000 1832.5680 10449.1981 6892.4917 72.7016 -67629.2945 -572.5844 0.0000 0.0000 21989.3084 -26965.6111 310.7420 -48954.9195 -26795.8502 310.8355 199.8175 210.9647 312582.2349 -8.4298 -8.6181 PRESSURE: 44231500 122.561 67.0375 47.8897 67.0375 525.026 -148.449 47.8897 -148.449 -33.0792 GPRESSURE: 44231500 74.3848 30.7237 144.595 -24.5872 417.765 -149.251 -35.9872 -6.64582 162.89 PRESSAVG: 44231500 -29.6517 0.777283 32.4592 0.777283 52.0969 45.9552 32.4592 45.9552 8.84509 GPRESSAVG: 44231500 -28.5483 0.653571 32.8388 0.509712 53.8097 45.3621 33.3561 44.557 6.51219 TIMING: 44231500 CPU: 27504.3, 0.00891022/step Wall: 27504.3, 0.00891022/step, 14.2774 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44231500 1833.7500 10212.0799 6885.4186 84.4570 -67695.2586 -616.7979 0.0000 0.0000 21947.2458 -27349.1052 310.1476 -49296.3510 -27168.5070 309.9315 204.8360 218.3465 310652.5902 10.4301 10.5912 PRESSURE: 44232000 -96.7086 -31.0488 500.28 -31.0488 -8.51515 -117.041 500.28 -117.041 -112.407 GPRESSURE: 44232000 -148.723 55.4264 323.763 -121.429 -67.4168 -177.955 326.783 -119.576 0.181478 PRESSAVG: 44232000 -4.04107 8.57193 34.6935 8.57193 29.9069 9.9132 34.6935 9.9132 -1.4545 GPRESSAVG: 44232000 -1.63379 7.80281 33.7185 8.16136 28.9154 9.29739 33.7388 9.84281 -3.27888 TIMING: 44232000 CPU: 27508.8, 0.00897248/step Wall: 27508.8, 0.00897248/step, 14.3759 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44232000 1892.8934 10276.5540 6807.7317 80.8322 -67620.2261 -755.2403 0.0000 0.0000 21730.7165 -27586.7386 307.0877 -49317.4552 -27417.4037 308.7483 -72.5435 -71.9863 311038.0338 8.1371 8.0009 PRESSURE: 44232500 800.054 112.058 -315.239 112.058 -317.342 160.125 -315.239 160.125 -43.9041 GPRESSURE: 44232500 821.09 188.254 -345.717 62.1302 -238.932 182.131 -421.905 181.108 -39.1451 PRESSAVG: 44232500 -0.53136 35.6362 28.5378 35.6362 6.75752 -2.51188 28.5378 -2.51188 12.0049 GPRESSAVG: 44232500 -1.0983 37.7214 28.4288 34.4212 8.11048 -2.08836 28.8355 -1.61664 11.0629 TIMING: 44232500 CPU: 27513.3, 0.00894504/step Wall: 27513.3, 0.00894504/step, 14.3307 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44232500 1855.3460 10382.5585 6858.7543 71.4158 -68228.2456 -347.7946 0.0000 0.0000 22001.3624 -27406.6030 310.9124 -49407.9654 -27232.3176 308.8231 146.2691 181.0044 309491.3828 6.0770 6.0250 LDB: ============= START OF LOAD BALANCING ============== 27515.2 LDB: ============== END OF LOAD BALANCING =============== 27515.2 LDB: =============== DONE WITH MIGRATION ================ 27515.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27515.6 LDB: Largest compute 280 load 0.039834 is 13.2% of average load 0.302139 LDB: Average compute 0.011409 is 3.8% of average load 0.302139 LDB: TIME 27515.6 LOAD: AVG 0.302139 MAX 0.329264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27515.6 LOAD: AVG 0.302139 MAX 0.329264 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27515.6 LOAD: AVG 0.302139 MAX 0.319932 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27515.6 LDB: =============== DONE WITH MIGRATION ================ 27515.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44233000 165.709 -54.9889 227.282 -54.9889 139.6 87.4583 227.282 87.4583 480.062 GPRESSURE: 44233000 354.952 -155.326 401.694 -115.278 125.415 228.711 -16.028 95.3797 307.064 PRESSAVG: 44233000 18.3123 -11.5128 17.2181 -11.5128 9.84343 14.6766 17.2182 14.6766 13.9992 GPRESSAVG: 44233000 19.0411 -12.2755 16.1589 -11.1035 8.59555 16.0216 17.1189 13.481 13.0604 TIMING: 44233000 CPU: 27517.8, 0.00895701/step Wall: 27517.8, 0.00895701/step, 14.3486 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44233000 1948.3593 10386.9931 6884.2724 77.6484 -67728.4828 -765.4715 0.0000 0.0000 21958.8906 -27237.7905 310.3122 -49196.6811 -27069.3037 310.5650 261.7905 262.4774 310202.8883 14.0517 13.5657 PRESSURE: 44233500 134.965 95.5655 328.263 95.5655 -496.098 -34.7803 328.263 -34.7803 284.758 GPRESSURE: 44233500 123.336 382.418 270.405 -37.2708 -431.76 -100.492 381.301 78.151 244.127 PRESSAVG: 44233500 -2.5253 -19.2938 5.7921 -19.2938 -11.4492 -29.9963 5.7921 -29.9963 29.3689 GPRESSAVG: 44233500 -4.26256 -20.3293 5.01216 -19.4186 -12.814 -29.5708 4.38737 -28.3137 29.4992 TIMING: 44233500 CPU: 27522.3, 0.00896946/step Wall: 27522.3, 0.00896946/step, 14.3673 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44233500 1859.6428 10315.7873 6863.9517 66.9397 -67781.3551 -573.3173 0.0000 0.0000 21835.8558 -27412.4952 308.5735 -49248.3510 -27240.4175 309.8772 -25.4582 -21.4325 310376.1907 5.1314 4.1409 PRESSURE: 44234000 -371.171 -414.17 -273.447 -414.17 398.402 -156.359 -273.447 -156.359 244.796 GPRESSURE: 44234000 -252.112 -292.044 -173.671 -432.166 256.096 -38.7783 -233.468 -130.412 271.593 PRESSAVG: 44234000 -13.9744 -45.6946 37.8927 -45.6946 54.715 -56.5146 37.8927 -56.5146 6.57118 GPRESSAVG: 44234000 -14.9556 -46.5195 38.9967 -45.177 55.2662 -57.8258 37.1754 -57.5207 6.36278 TIMING: 44234000 CPU: 27526.7, 0.00893928/step Wall: 27526.7, 0.00893928/step, 14.3177 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44234000 1852.1940 10325.9727 6924.1031 77.4084 -67480.5530 -683.7183 0.0000 0.0000 21778.4707 -27206.1224 307.7626 -48984.5931 -27038.9892 309.5942 90.6757 91.8592 310985.2865 15.7706 15.5578 LDB: ============= START OF LOAD BALANCING ============== 27529.6 LDB: ============== END OF LOAD BALANCING =============== 27529.6 LDB: =============== DONE WITH MIGRATION ================ 27529.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27529.9 LDB: Largest compute 101 load 0.036852 is 12.2% of average load 0.301237 LDB: Average compute 0.011357 is 3.8% of average load 0.301237 LDB: TIME 27529.9 LOAD: AVG 0.301237 MAX 0.326436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27529.9 LOAD: AVG 0.301237 MAX 0.326436 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27529.9 LOAD: AVG 0.301237 MAX 0.319238 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27529.9 LDB: =============== DONE WITH MIGRATION ================ 27529.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44234500 258.438 399.937 168.159 399.937 -25.831 161.732 168.159 161.732 2.49927 GPRESSURE: 44234500 470.018 159.192 267.992 162.885 -101.126 62.7953 101.356 14.7959 -61.6548 PRESSAVG: 44234500 12.1406 -27.8919 74.81 -27.8919 40.272 71.5088 74.81 71.5088 12.4491 GPRESSAVG: 44234500 13.8757 -28.6882 72.5654 -26.7369 40.8854 71.049 74.6961 70.0219 9.68862 TIMING: 44234500 CPU: 27531.2, 0.00895806/step Wall: 27531.2, 0.00895806/step, 14.3466 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44234500 1796.8646 10299.2278 6866.4471 97.1923 -67664.9775 -751.6951 0.0000 0.0000 22056.9993 -27299.9416 311.6986 -49356.9409 -27132.8210 310.2378 78.3688 102.4124 309926.4191 21.6205 21.4832 WRITING COORDINATES TO DCD FILE AT STEP 44235000 WRITING COORDINATES TO RESTART FILE AT STEP 44235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44235000 -721.746 229.758 -672.992 229.758 -554.906 -122.047 -672.992 -122.047 130.859 GPRESSURE: 44235000 -508.922 103.628 -580.806 185.552 -426.711 -110.796 -788.839 -204.596 -101.238 PRESSAVG: 44235000 -2.33101 -55.6405 -68.5482 -55.6405 -9.29131 -26.1883 -68.5482 -26.1883 -16.2763 GPRESSAVG: 44235000 -1.31797 -52.8762 -67.663 -56.0803 -10.541 -25.805 -69.4782 -24.1854 -15.9156 TIMING: 44235000 CPU: 27535.7, 0.00895667/step Wall: 27535.7, 0.00895667/step, 14.3431 hours remaining, 3732.339844 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: 44235000 1861.0590 10334.0538 6882.9015 73.0515 -67420.3159 -886.3768 0.0000 0.0000 21940.1404 -27215.4865 310.0472 -49155.6268 -27050.3470 310.0689 -381.9309 -345.6237 311077.9226 -9.2995 -9.2582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44235000 PRESSURE: 44235500 208.325 -11.7598 239.478 -11.7598 1137.24 27.5014 239.478 27.5014 94.7591 GPRESSURE: 44235500 273.724 126.505 364.508 -95.7422 1063.07 19.5055 236.974 -24.8344 183.459 PRESSAVG: 44235500 34.8989 -58.9243 4.20461 -58.9243 -30.5947 43.149 4.20461 43.149 28.6836 GPRESSAVG: 44235500 35.187 -60.5214 3.93434 -56.8618 -30.8664 43.9092 2.57146 43.2451 28.4567 TIMING: 44235500 CPU: 27540.1, 0.00891313/step Wall: 27540.1, 0.00891313/step, 14.2722 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44235500 1856.8706 10305.7403 6908.5982 79.2295 -67925.5529 -479.0637 0.0000 0.0000 21901.1536 -27353.0244 309.4963 -49254.1780 -27178.5651 310.4077 480.1093 506.7524 309712.9359 10.9959 10.9258 LDB: ============= START OF LOAD BALANCING ============== 27543.9 LDB: ============== END OF LOAD BALANCING =============== 27543.9 LDB: =============== DONE WITH MIGRATION ================ 27543.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27544.2 LDB: Largest compute 280 load 0.039889 is 13.2% of average load 0.302147 LDB: Average compute 0.011358 is 3.8% of average load 0.302147 LDB: TIME 27544.2 LOAD: AVG 0.302147 MAX 0.325621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27544.2 LOAD: AVG 0.302147 MAX 0.325621 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27544.2 LOAD: AVG 0.302147 MAX 0.31954 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27544.2 LDB: =============== DONE WITH MIGRATION ================ 27544.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44236000 135.297 -225.964 -254.02 -225.964 -480.83 -486.421 -254.02 -486.421 -154.7 GPRESSURE: 44236000 71.1605 -160.076 -228.538 -276.534 -342.785 -501.057 -182.796 -463.082 -149.555 PRESSAVG: 44236000 36.5169 -25.5556 50.953 -25.5556 -63.6534 -47.0161 50.953 -47.0161 -11.4939 GPRESSAVG: 44236000 37.334 -24.4283 52.9825 -26.4879 -63.5347 -46.3984 50.8745 -48.004 -10.9638 TIMING: 44236000 CPU: 27544.6, 0.00896398/step Wall: 27544.6, 0.00896398/step, 14.3523 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44236000 1888.3936 10365.5671 6848.7096 81.0507 -67693.8885 -861.1041 0.0000 0.0000 21890.8207 -27480.4509 309.3502 -49371.2716 -27303.9384 309.5537 -166.7445 -140.3930 309592.9385 -12.8768 -12.3882 PRESSURE: 44236500 -529.79 163.619 526.867 163.619 -251.096 -140.239 526.867 -140.239 -112.451 GPRESSURE: 44236500 -542.939 62.5325 474.216 42.9893 -151.824 -255.855 423.32 -132.225 -135.264 PRESSAVG: 44236500 -62.8191 -43.3734 47.7089 -43.3734 59.5616 -1.98067 47.7089 -1.98067 8.34011 GPRESSAVG: 44236500 -63.0012 -42.5709 48.3878 -42.3015 60.168 -1.57388 49.3116 -2.45465 7.74183 TIMING: 44236500 CPU: 27549.1, 0.0088899/step Wall: 27549.1, 0.0088899/step, 14.2325 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44236500 1905.7728 10408.5204 6886.4169 75.9032 -68163.3335 -462.3576 0.0000 0.0000 21779.4510 -27569.6268 307.7764 -49349.0779 -27410.8362 308.9829 -297.7792 -276.6755 309723.5406 1.6942 1.6362 PRESSURE: 44237000 318.447 236.599 -7.61351 236.599 -361.463 228.289 -7.61351 228.289 -94.6338 GPRESSURE: 44237000 310.772 320.401 -63.7023 199.638 -275.222 -107.294 -108.806 268.276 -206.383 PRESSAVG: 44237000 60.9491 -22.9472 19.6673 -22.9472 -84.2356 -48.7378 19.6673 -48.7378 -4.6326 GPRESSAVG: 44237000 64.0453 -22.0649 19.0235 -23.5418 -84.0316 -49.307 20.6578 -50.5415 -4.17726 TIMING: 44237000 CPU: 27553.5, 0.00890235/step Wall: 27553.5, 0.00890235/step, 14.2512 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44237000 1862.0069 10343.2431 6904.1253 75.3035 -67665.0402 -686.7530 0.0000 0.0000 21737.5762 -27429.5382 307.1847 -49167.1144 -27265.6956 308.5039 -45.8832 -56.9444 311710.4369 -9.3064 -8.0545 LDB: ============= START OF LOAD BALANCING ============== 27558.1 LDB: ============== END OF LOAD BALANCING =============== 27558.1 LDB: =============== DONE WITH MIGRATION ================ 27558.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27558.5 LDB: Largest compute 280 load 0.037859 is 12.6% of average load 0.300496 LDB: Average compute 0.011357 is 3.8% of average load 0.300496 LDB: TIME 27558.5 LOAD: AVG 0.300496 MAX 0.322951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27558.5 LOAD: AVG 0.300496 MAX 0.322951 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27558.5 LOAD: AVG 0.300496 MAX 0.318347 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27558.5 LDB: =============== DONE WITH MIGRATION ================ 27558.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44237500 39.0204 36.0685 62.8524 36.0685 529.666 -219.847 62.8524 -219.847 -480.923 GPRESSURE: 44237500 133.867 147.955 142.993 93.0694 562.05 -184.347 164.809 -256.299 -513.451 PRESSAVG: 44237500 12.4471 -19.8021 -58.5987 -19.8021 26.7667 -17.1687 -58.5987 -17.1687 -1.6283 GPRESSAVG: 44237500 13.6665 -18.5853 -58.4109 -18.8965 28.0435 -18.8881 -57.5501 -17.2931 -2.08454 TIMING: 44237500 CPU: 27558, 0.00895425/step Wall: 27558, 0.00895425/step, 14.333 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44237500 1886.7010 10313.4891 6890.4412 80.4238 -67797.8272 -633.1285 0.0000 0.0000 21979.0624 -27280.8382 310.5972 -49259.9006 -27114.4674 309.6296 29.2544 60.8220 310768.5991 12.5285 13.2085 PRESSURE: 44238000 58.402 -342.641 -108.144 -342.641 -803.599 203.165 -108.144 203.165 83.0182 GPRESSURE: 44238000 -114.269 -181.733 -48.6592 -345.127 -654.184 1.58844 -99.7607 96.2737 179.547 PRESSAVG: 44238000 -41.6939 -62.9192 -35.3243 -62.9192 23.086 -34.379 -35.3243 -34.379 5.93243 GPRESSAVG: 44238000 -41.5402 -63.0683 -35.3064 -61.458 22.7651 -35.2263 -34.089 -35.3956 5.40905 TIMING: 44238000 CPU: 27562.4, 0.00890776/step Wall: 27562.4, 0.00890776/step, 14.2574 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44238000 1913.2677 10500.5843 6912.3120 91.6366 -67682.1083 -864.3042 0.0000 0.0000 21705.9265 -27422.6856 306.7374 -49128.6121 -27252.1848 308.6710 -220.7264 -196.3022 310610.5971 -4.2251 -4.4553 PRESSURE: 44238500 -51.7335 266.848 -15.7021 266.848 422.292 382.978 -15.7021 382.978 -401.705 GPRESSURE: 44238500 34.7547 129.994 -196.5 174.649 375.278 374.325 -32.6232 404.784 -328.329 PRESSAVG: 44238500 -43.3067 -60.9636 -8.97297 -60.9636 -2.99533 11.1988 -8.97297 11.1988 2.7901 GPRESSAVG: 44238500 -45.3772 -59.2227 -11.8012 -61.4773 -2.03876 10.8357 -8.80502 10.6302 2.13851 TIMING: 44238500 CPU: 27566.9, 0.00895062/step Wall: 27566.9, 0.00895062/step, 14.3247 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44238500 1862.2562 10295.6010 6888.0137 80.9851 -67688.8891 -722.3505 0.0000 0.0000 21795.1821 -27489.2016 307.9987 -49284.3837 -27318.8437 308.2042 -10.3820 27.2346 310445.1774 -14.5040 -15.0925 LDB: ============= START OF LOAD BALANCING ============== 27572.5 LDB: ============== END OF LOAD BALANCING =============== 27572.5 LDB: =============== DONE WITH MIGRATION ================ 27572.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27572.9 LDB: Largest compute 280 load 0.039948 is 13.3% of average load 0.301052 LDB: Average compute 0.011383 is 3.8% of average load 0.301052 LDB: TIME 27572.9 LOAD: AVG 0.301052 MAX 0.335447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27572.9 LOAD: AVG 0.301052 MAX 0.335447 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27572.9 LOAD: AVG 0.301052 MAX 0.318869 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27572.9 LDB: =============== DONE WITH MIGRATION ================ 27572.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44239000 -299.658 -192.011 8.51534 -192.011 -11.5745 168.894 8.51534 168.894 98.8624 GPRESSURE: 44239000 -103.579 -162.918 43.9586 -280.48 -138.265 178.606 -107.246 283.185 105.025 PRESSAVG: 44239000 -50.2973 -56.1244 -8.0677 -56.1244 15.3069 -6.5927 -8.0677 -6.5927 35.2735 GPRESSAVG: 44239000 -48.3895 -57.0855 -8.33823 -55.4255 17.1942 -5.81115 -8.18758 -3.63254 34.4819 TIMING: 44239000 CPU: 27571.5, 0.00907811/step Wall: 27571.5, 0.00907811/step, 14.5275 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44239000 1873.0487 10405.2024 6852.9980 92.6607 -67697.6816 -671.5045 0.0000 0.0000 22043.1361 -27102.1402 311.5027 -49145.2763 -26932.4736 310.3631 -70.7902 -45.6066 310688.3333 0.0943 1.0955 PRESSURE: 44239500 125.856 71.8316 -174.543 71.8316 128.443 -51.4713 -174.543 -51.4713 265.534 GPRESSURE: 44239500 268.262 206.424 -170.865 12.0222 139.881 -116.5 118.721 -197.444 188.009 PRESSAVG: 44239500 14.0304 -78.9959 -6.30116 -78.9959 25.8585 -7.88753 -6.30116 -7.88753 -2.20938 GPRESSAVG: 44239500 12.0194 -79.2322 -6.46494 -79.2523 27.1561 -8.50977 -6.05086 -8.99203 -2.59706 TIMING: 44239500 CPU: 27575.9, 0.00892142/step Wall: 27575.9, 0.00892142/step, 14.2755 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44239500 1832.2718 10377.0809 6850.4217 92.1353 -67926.7624 -432.0313 0.0000 0.0000 21939.8878 -27266.9962 310.0436 -49206.8840 -27089.1145 309.8585 173.2778 198.7173 310415.2485 12.5598 12.1928 PRESSURE: 44240000 -472.412 -334.559 -26.1477 -334.559 -217.196 -101.401 -26.1477 -101.401 -404.714 GPRESSURE: 44240000 -331.956 -168.215 -100.434 -319.131 -333.459 -116.617 101.169 27.5538 -309.962 PRESSAVG: 44240000 -28.96 -73.0372 24.376 -73.0372 22.9714 38.5142 24.376 38.5142 -19.0592 GPRESSAVG: 44240000 -29.2035 -70.8727 23.6851 -72.5025 21.4402 39.2307 23.067 37.9325 -17.8884 TIMING: 44240000 CPU: 27580.4, 0.00896307/step Wall: 27580.4, 0.00896307/step, 14.3409 hours remaining, 3732.339844 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: 44240000 1904.3796 10261.4804 6916.5189 81.2647 -67747.0163 -740.6219 0.0000 0.0000 21941.9488 -27382.0458 310.0728 -49323.9946 -27211.1969 309.5020 -364.7742 -325.1257 310999.9820 -8.3493 -8.5506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44240000 WRITING COORDINATES TO DCD FILE AT STEP 44240000 WRITING COORDINATES TO RESTART FILE AT STEP 44240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44240500 186.843 39.0757 5.98303 39.0757 -316.046 -33.3132 5.98303 -33.3132 -165.094 GPRESSURE: 44240500 217.646 -59.205 1.02926 152.714 -246.88 120.012 -105.836 138.771 -248.086 PRESSAVG: 44240500 -6.67568 -22.5633 3.96185 -22.5633 -68.1372 23.8559 3.96185 23.8559 3.28508 GPRESSAVG: 44240500 -8.6557 -21.8264 3.68442 -23.3329 -67.6585 23.7718 4.0307 25.4875 5.23526 TIMING: 44240500 CPU: 27584.9, 0.00897707/step Wall: 27584.9, 0.00897707/step, 14.3621 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44240500 1835.2850 10342.9590 6817.8734 69.4424 -67941.4589 -526.0881 0.0000 0.0000 21970.7470 -27431.2402 310.4797 -49401.9873 -27256.9488 309.4729 -98.0990 -92.4400 310965.4258 -23.8426 -23.6930 LDB: ============= START OF LOAD BALANCING ============== 27586.8 LDB: ============== END OF LOAD BALANCING =============== 27586.8 LDB: =============== DONE WITH MIGRATION ================ 27586.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27587.2 LDB: Largest compute 280 load 0.040035 is 13.3% of average load 0.301205 LDB: Average compute 0.011363 is 3.8% of average load 0.301205 LDB: TIME 27587.2 LOAD: AVG 0.301205 MAX 0.324362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27587.2 LOAD: AVG 0.301205 MAX 0.324362 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27587.2 LOAD: AVG 0.301205 MAX 0.319155 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27587.2 LDB: =============== DONE WITH MIGRATION ================ 27587.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44241000 -561.879 -137.307 175.599 -137.307 -441.347 14.9902 175.599 14.9902 -11.4928 GPRESSURE: 44241000 -441.264 41.5919 209.263 -31.921 -326.667 92.1208 296.631 -249.987 -227.862 PRESSAVG: 44241000 65.5521 -8.87438 21.2073 -8.87438 -41.2729 64.4539 21.2073 64.4539 -14.8669 GPRESSAVG: 44241000 66.4381 -7.6226 20.2217 -7.96168 -39.7017 65.8209 21.2746 64.9177 -13.0856 TIMING: 44241000 CPU: 27589.4, 0.00901189/step Wall: 27589.4, 0.00901189/step, 14.4165 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44241000 1828.3767 10340.8330 6827.4783 83.4777 -67984.6163 -607.5175 0.0000 0.0000 21907.7018 -27604.2664 309.5888 -49511.9682 -27427.2284 309.0101 -338.2396 -331.9309 311171.9535 3.1374 4.5502 PRESSURE: 44241500 -165.289 -54.0932 229.801 -54.0932 -299.535 87.4444 229.801 87.4444 -230.307 GPRESSURE: 44241500 -45.5458 146.598 364.83 -209.412 -366.762 95.3027 267.839 137.038 -268.165 PRESSAVG: 44241500 6.27521 -69.5943 54.193 -69.5943 -36.1534 4.73409 54.193 4.73409 -19.2783 GPRESSAVG: 44241500 8.10238 -70.8199 52.9844 -69.1141 -36.215 4.95433 55.9698 6.16968 -20.1549 TIMING: 44241500 CPU: 27593.9, 0.0089605/step Wall: 27593.9, 0.0089605/step, 14.3331 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44241500 1888.8043 10340.3811 6897.4267 82.7581 -67647.3334 -554.1831 0.0000 0.0000 21739.4625 -27252.6838 307.2113 -48992.1464 -27087.6902 309.3127 -231.7104 -226.8240 311196.2777 -16.3855 -16.0892 PRESSURE: 44242000 -330.48 -324.785 -232.765 -324.785 -933.742 167.271 -232.765 167.271 -447.701 GPRESSURE: 44242000 -183.362 -172.072 -204.604 -332.838 -980.996 186.621 -123.029 174.54 -466.255 PRESSAVG: 44242000 29.001 -40.3495 43.3625 -40.3495 -17.0758 46.3444 43.3625 46.3444 21.2395 GPRESSAVG: 44242000 30.6727 -39.4131 43.2026 -40.3496 -17.8106 44.4556 44.9321 47.7552 20.6908 TIMING: 44242000 CPU: 27598.3, 0.00890305/step Wall: 27598.3, 0.00890305/step, 14.2399 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44242000 1893.7799 10512.2679 6900.1562 81.8117 -67827.3635 -734.3338 0.0000 0.0000 22052.0330 -27121.6486 311.6284 -49173.6816 -26954.0932 310.1514 -570.6410 -543.5374 310125.0645 11.0549 11.1843 LDB: ============= START OF LOAD BALANCING ============== 27601.2 LDB: ============== END OF LOAD BALANCING =============== 27601.2 LDB: =============== DONE WITH MIGRATION ================ 27601.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27601.5 LDB: Largest compute 280 load 0.039392 is 13.1% of average load 0.301307 LDB: Average compute 0.011386 is 3.8% of average load 0.301307 LDB: TIME 27601.5 LOAD: AVG 0.301307 MAX 0.332942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27601.5 LOAD: AVG 0.301307 MAX 0.332942 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27601.5 LOAD: AVG 0.301307 MAX 0.319377 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27601.5 LDB: =============== DONE WITH MIGRATION ================ 27601.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44242500 -180.312 -251.877 205.524 -251.877 -277.981 320.168 205.524 320.168 -272.459 GPRESSURE: 44242500 -22.0684 -435.738 107.587 -143.872 -282.279 460.193 56.6638 235.276 -344.145 PRESSAVG: 44242500 -28.1338 -95.4185 6.88314 -95.4185 27.2517 -37.007 6.88314 -37.007 7.09873 GPRESSAVG: 44242500 -27.5259 -93.1217 6.24456 -96.7274 27.7163 -36.7216 5.86045 -36.3634 8.50238 TIMING: 44242500 CPU: 27602.8, 0.00900143/step Wall: 27602.8, 0.00900143/step, 14.396 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44242500 1876.1158 10274.3848 6883.6568 77.0325 -67551.3035 -816.6234 0.0000 0.0000 21975.1985 -27281.5385 310.5426 -49256.7370 -27109.1420 310.9804 -243.5841 -216.1642 309924.2563 2.0722 2.8976 PRESSURE: 44243000 -4.4213 46.6647 25.1041 46.6647 -553.866 -156.715 25.1041 -156.715 -26.3371 GPRESSURE: 44243000 57.8882 111.652 158.184 -66.5983 -444.542 -119.816 74.7254 -140.178 -52.1178 PRESSAVG: 44243000 51.0522 -38.2973 31.436 -38.2973 -41.0041 48.5062 31.436 48.5062 -4.8227 GPRESSAVG: 44243000 52.2087 -39.3172 29.3514 -37.833 -38.172 49.2704 33.7986 46.6351 -4.71459 TIMING: 44243000 CPU: 27607.3, 0.00896008/step Wall: 27607.3, 0.00896008/step, 14.3287 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44243000 1933.9610 10248.5212 6874.6233 87.2238 -67915.0163 -561.1115 0.0000 0.0000 22007.8436 -27323.9551 311.0039 -49331.7986 -27145.4526 310.2127 -194.8748 -146.2571 310953.2637 1.7418 3.1074 PRESSURE: 44243500 259.98 151.928 -24.7619 151.928 -535.946 631.211 -24.7619 631.211 -238.278 GPRESSURE: 44243500 224.723 6.398 -46.6508 -10.9095 -433.357 427.529 127.234 449.577 -230.055 PRESSAVG: 44243500 -0.849766 26.2371 14.1991 26.2371 -86.9769 53.6476 14.1991 53.6476 -11.8007 GPRESSAVG: 44243500 -1.93415 27.1815 16.7395 25.5485 -87.4155 53.9386 14.2347 52.3925 -11.2908 TIMING: 44243500 CPU: 27611.8, 0.00892443/step Wall: 27611.8, 0.00892443/step, 14.2704 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44243500 1848.5329 10272.4467 6864.9395 79.8522 -67753.5021 -534.8360 0.0000 0.0000 21925.3424 -27297.2244 309.8381 -49222.5668 -27130.6359 310.1888 -171.4149 -146.2297 311508.6924 -33.2091 -33.5468 LDB: ============= START OF LOAD BALANCING ============== 27615.5 LDB: ============== END OF LOAD BALANCING =============== 27615.5 LDB: =============== DONE WITH MIGRATION ================ 27615.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27615.9 LDB: Largest compute 280 load 0.038168 is 12.7% of average load 0.300546 LDB: Average compute 0.011336 is 3.8% of average load 0.300546 LDB: TIME 27615.9 LOAD: AVG 0.300546 MAX 0.325046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27615.9 LOAD: AVG 0.300546 MAX 0.325046 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27615.9 LOAD: AVG 0.300546 MAX 0.318492 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27615.9 LDB: =============== DONE WITH MIGRATION ================ 27615.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44244000 342.44 -22.1219 151.621 -22.1219 40.2601 -158.521 151.621 -158.521 -214.024 GPRESSURE: 44244000 293.937 153.207 -109.521 268.563 67.2189 -202.937 311.929 -281.391 -164.11 PRESSAVG: 44244000 70.8946 -98.3983 7.02863 -98.3983 -65.0406 -14.1178 7.02863 -14.1178 9.48963 GPRESSAVG: 44244000 70.3403 -99.9972 7.42448 -95.5571 -65.158 -12.8924 7.24198 -13.7911 9.37975 TIMING: 44244000 CPU: 27616.2, 0.00895707/step Wall: 27616.2, 0.00895707/step, 14.3214 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44244000 1895.9311 10350.5148 6904.8181 84.7049 -67762.4165 -445.9694 0.0000 0.0000 22010.4387 -26961.9783 311.0406 -48972.4170 -26783.4810 311.0139 56.2253 65.6822 310279.9473 5.1146 4.8540 PRESSURE: 44244500 -533.009 130.317 -67.9284 130.317 394.379 353.132 -67.9284 353.132 -456.318 GPRESSURE: 44244500 -457.151 58.0837 -98.278 316.13 354.081 202.188 -101.356 661.83 -417.802 PRESSAVG: 44244500 37.0431 -54.7454 63.2022 -54.7454 -46.9019 8.735 63.2022 8.735 20.6891 GPRESSAVG: 44244500 37.7668 -52.4166 64.3087 -57.3273 -46.341 11.1078 61.6847 10.4592 20.5671 TIMING: 44244500 CPU: 27620.7, 0.00892698/step Wall: 27620.7, 0.00892698/step, 14.272 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44244500 1894.8718 10271.7276 6873.5825 95.9618 -67877.2346 -539.8700 0.0000 0.0000 22262.4413 -27018.5196 314.6018 -49280.9609 -26835.7203 310.9586 -198.3157 -173.6240 311086.7230 3.6101 3.9976 WRITING COORDINATES TO DCD FILE AT STEP 44245000 WRITING COORDINATES TO RESTART FILE AT STEP 44245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44245000 -744.003 186.907 -161.28 186.907 -176.643 357.968 -161.28 357.968 -629.605 GPRESSURE: 44245000 -658.998 244.987 -42.7287 403.446 -218.365 484.693 -188.203 253.106 -549.665 PRESSAVG: 44245000 -1.61387 -27.4138 9.67382 -27.4138 -8.49058 29.174 9.67382 29.174 10.1647 GPRESSAVG: 44245000 -0.72103 -27.6211 7.64232 -26.7024 -9.09222 28.2096 10.9328 27.4462 9.40813 TIMING: 44245000 CPU: 27625.2, 0.00896003/step Wall: 27625.2, 0.00896003/step, 14.3236 hours remaining, 3732.339844 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: 44245000 1877.9849 10476.7760 6863.7941 90.2077 -67760.8883 -581.6266 0.0000 0.0000 22087.8709 -26945.8813 312.1349 -49033.7522 -26775.5847 311.2122 -516.7503 -475.6760 311380.7301 0.0201 -0.1350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44245000 LDB: ============= START OF LOAD BALANCING ============== 27629.8 LDB: ============== END OF LOAD BALANCING =============== 27629.8 LDB: =============== DONE WITH MIGRATION ================ 27629.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27630.2 LDB: Largest compute 2485 load 0.036814 is 12.2% of average load 0.300701 LDB: Average compute 0.011321 is 3.8% of average load 0.300701 LDB: TIME 27630.2 LOAD: AVG 0.300701 MAX 0.324047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27630.2 LOAD: AVG 0.300701 MAX 0.324047 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27630.2 LOAD: AVG 0.300701 MAX 0.318322 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27630.2 LDB: =============== DONE WITH MIGRATION ================ 27630.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44245500 417.983 -14.7249 422.904 -14.7249 81.1369 248.949 422.904 248.949 -533.946 GPRESSURE: 44245500 366.98 176.193 363.245 117.502 291.471 354.358 239.997 212.076 -584.33 PRESSAVG: 44245500 -34.8007 -78.8251 -10.1864 -78.8251 -1.34585 1.97988 -10.1864 1.97988 -1.47561 GPRESSAVG: 44245500 -34.2037 -78.9279 -8.29066 -81.3173 -2.12299 3.39455 -9.60609 2.91741 -2.27967 TIMING: 44245500 CPU: 27629.6, 0.00891759/step Wall: 27629.6, 0.00891759/step, 14.2545 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44245500 1870.6596 10244.5361 6897.7960 92.9263 -67596.7698 -643.0459 0.0000 0.0000 21889.0861 -27244.8116 309.3257 -49133.8977 -27072.9345 310.1169 -11.6086 24.7066 311353.9845 -12.5407 -12.8688 PRESSURE: 44246000 -457.548 -228.72 -247.37 -228.72 -523.978 -128.477 -247.37 -128.477 234.316 GPRESSURE: 44246000 -421.27 -76.4746 -102.281 -328.845 -459.807 23.6891 -80.7505 -119.173 200.631 PRESSAVG: 44246000 -6.71706 -15.2617 30.5744 -15.2617 -33.3865 -26.7043 30.5744 -26.7043 -23.7088 GPRESSAVG: 44246000 -5.78725 -14.0638 31.3504 -12.576 -33.3179 -27.3631 30.4931 -24.6444 -23.9278 TIMING: 44246000 CPU: 27634.1, 0.00892529/step Wall: 27634.1, 0.00892529/step, 14.2656 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44246000 1896.9202 10403.5050 6892.3778 81.4548 -67375.6685 -749.5397 0.0000 0.0000 21803.1550 -27047.7954 308.1114 -48850.9504 -26878.2088 309.8580 -249.0700 -226.8152 312568.0460 -21.2708 -21.0110 PRESSURE: 44246500 95.5508 171.174 207.147 171.174 33.2429 201.662 207.147 201.662 -65.7353 GPRESSURE: 44246500 170.912 191.692 222.861 221.409 97.2502 349.044 162.69 85.9745 -160.707 PRESSAVG: 44246500 73.0898 29.0928 24.3936 29.0928 -55.9477 -26.2625 24.3936 -26.2625 -1.57154 GPRESSAVG: 44246500 73.4586 29.3599 23.1432 30.4006 -54.8083 -25.7215 22.7167 -25.6762 -1.75251 TIMING: 44246500 CPU: 27638.6, 0.00891182/step Wall: 27638.6, 0.00891182/step, 14.2428 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44246500 1864.1253 10324.7709 6913.9599 86.1077 -67668.6285 -646.7482 0.0000 0.0000 22155.3725 -26971.0405 313.0888 -49126.4130 -26797.0481 311.3262 21.0195 35.8183 310963.0297 5.1902 5.6326 LDB: ============= START OF LOAD BALANCING ============== 27644.1 LDB: ============== END OF LOAD BALANCING =============== 27644.1 LDB: =============== DONE WITH MIGRATION ================ 27644.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27644.4 LDB: Largest compute 2501 load 0.040439 is 13.4% of average load 0.301775 LDB: Average compute 0.011357 is 3.8% of average load 0.301775 LDB: TIME 27644.4 LOAD: AVG 0.301775 MAX 0.326978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27644.4 LOAD: AVG 0.301775 MAX 0.326978 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27644.4 LOAD: AVG 0.301775 MAX 0.319776 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27644.4 LDB: =============== DONE WITH MIGRATION ================ 27644.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44247000 -424.962 -423.955 -85.3423 -423.955 -66.7534 -263.085 -85.3423 -263.085 -105.268 GPRESSURE: 44247000 -418.548 -308.222 -169.212 -439.244 107.21 -266.366 78.665 -202.272 -198.404 PRESSAVG: 44247000 56.3711 -43.2629 -0.36271 -43.2629 -51.4722 -16.4668 -0.36271 -16.4668 -11.8443 GPRESSAVG: 44247000 55.4505 -46.5012 1.43908 -43.3792 -51.646 -16.7101 2.25275 -15.4962 -13.2533 TIMING: 44247000 CPU: 27643, 0.00894709/step Wall: 27643, 0.00894709/step, 14.2979 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44247000 1872.4179 10411.0364 6935.7845 80.9277 -67326.0938 -875.1814 0.0000 0.0000 21992.7584 -26908.3503 310.7908 -48901.1087 -26729.0073 311.6445 -198.9944 -169.9139 311194.4954 -2.3151 -3.1496 PRESSURE: 44247500 -119.738 -70.9099 -22.7722 -70.9099 -181.036 -79.8146 -22.7722 -79.8146 -371.663 GPRESSURE: 44247500 -132.726 -140.197 -14.8787 -7.92358 -127.719 -10.3255 113.493 -33.4237 -359.957 PRESSAVG: 44247500 38.3169 -76.9504 45.152 -76.9504 -38.1595 6.58133 45.152 6.58133 17.1853 GPRESSAVG: 44247500 37.9689 -77.0109 46.5001 -77.0946 -37.2761 5.80787 46.2468 5.28294 16.4161 TIMING: 44247500 CPU: 27647.5, 0.00892693/step Wall: 27647.5, 0.00892693/step, 14.2645 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44247500 1901.3621 10349.9881 6930.1111 72.6423 -67810.8227 -515.8711 0.0000 0.0000 22052.3035 -27020.2867 311.6322 -49072.5902 -26851.6564 311.0402 -224.1457 -206.8009 311133.7389 5.7809 5.7030 PRESSURE: 44248000 452.059 -322.482 -290.305 -322.482 354.402 -54.8176 -290.305 -54.8176 576.46 GPRESSURE: 44248000 561.728 -218.299 -442.033 -438.961 218.301 -182.768 -267.54 -21.9287 612.775 PRESSAVG: 44248000 62.2718 -49.7852 58.7963 -49.7852 -63.9065 47.7793 58.7963 47.7793 -2.99359 GPRESSAVG: 44248000 62.5156 -51.0558 56.8539 -49.0582 -63.898 48.3719 57.4542 49.3493 -2.91822 TIMING: 44248000 CPU: 27652, 0.00900616/step Wall: 27652, 0.00900616/step, 14.3898 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44248000 1824.7332 10265.9251 6926.1045 83.9736 -67827.7219 -666.3429 0.0000 0.0000 22119.4641 -27273.8643 312.5813 -49393.3284 -27099.1357 311.7390 460.9738 464.2682 311012.0632 -1.5428 -1.4336 PRESSURE: 44248500 232.987 -40.5566 -249.2 -40.5566 -438.861 207.022 -249.2 207.022 -450.307 GPRESSURE: 44248500 202.569 136.548 -165.645 169.667 -223.035 82.4202 -271.922 263.89 -614.703 PRESSAVG: 44248500 -31.5054 -76.716 -29.3081 -76.716 -54.8334 -25.2087 -29.3081 -25.2087 11.5461 GPRESSAVG: 44248500 -34.1424 -75.2016 -29.3256 -76.0649 -56.1837 -23.6886 -30.5017 -25.8157 11.2622 TIMING: 44248500 CPU: 27656.5, 0.00896016/step Wall: 27656.5, 0.00896016/step, 14.3151 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44248500 1854.5887 10366.5008 6897.2376 78.3964 -67678.8608 -680.5922 0.0000 0.0000 22012.7945 -27149.9350 311.0739 -49162.7294 -26978.6399 310.0612 -218.7271 -211.7229 312273.6511 -24.9309 -26.3546 LDB: ============= START OF LOAD BALANCING ============== 27658.4 LDB: ============== END OF LOAD BALANCING =============== 27658.4 LDB: =============== DONE WITH MIGRATION ================ 27658.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27658.8 LDB: Largest compute 2537 load 0.037308 is 12.4% of average load 0.300024 LDB: Average compute 0.011351 is 3.8% of average load 0.300024 LDB: TIME 27658.8 LOAD: AVG 0.300024 MAX 0.324211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27658.8 LOAD: AVG 0.300024 MAX 0.324211 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27658.8 LOAD: AVG 0.300024 MAX 0.317727 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27658.8 LDB: =============== DONE WITH MIGRATION ================ 27658.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44249000 -156.307 324.73 202.348 324.73 30.3348 -38.0818 202.348 -38.0818 -62.5585 GPRESSURE: 44249000 -117.112 137.566 216.128 152.431 162.915 -253.026 159.806 -12.5166 -130.44 PRESSAVG: 44249000 113.144 -87.7962 38.3336 -87.7962 -58.1041 -3.4474 38.3336 -3.4474 -29.1301 GPRESSAVG: 44249000 112.488 -87.8535 38.0354 -89.1193 -58.6 -2.61854 37.9824 -4.35949 -30.0078 TIMING: 44249000 CPU: 27661, 0.00901209/step Wall: 27661, 0.00901209/step, 14.3968 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44249000 1875.3962 10438.7172 6944.1978 88.4352 -67792.7427 -551.0074 0.0000 0.0000 21930.2799 -27066.7236 309.9079 -48997.0036 -26897.8722 311.6391 -62.8436 -28.2120 311269.6155 8.6366 7.9602 PRESSURE: 44249500 -157.845 37.4237 -5.9744 37.4237 -588.423 -311.63 -5.9744 -311.63 -31.8609 GPRESSURE: 44249500 -100.848 267.186 5.76552 -112.361 -603.199 -293.404 -176.682 -246.222 -12.949 PRESSAVG: 44249500 34.1463 -11.4726 6.90868 -11.4726 41.8656 -37.3068 6.90868 -37.3068 -18.7149 GPRESSAVG: 44249500 32.0666 -11.5161 7.53524 -12.3658 42.1508 -39.6402 7.85603 -37.7088 -19.3969 TIMING: 44249500 CPU: 27665.5, 0.00904206/step Wall: 27665.5, 0.00904206/step, 14.4434 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44249500 1876.8158 10297.5043 6970.6325 85.7850 -67672.6894 -761.2476 0.0000 0.0000 21922.5501 -27280.6493 309.7986 -49203.1994 -27107.1318 310.5203 -259.3763 -238.9987 309697.8803 19.0990 18.2735 WRITING COORDINATES TO DCD FILE AT STEP 44250000 WRITING COORDINATES TO RESTART FILE AT STEP 44250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44250000 -43.0544 -73.9326 -25.2877 -73.9326 825.867 92.3526 -25.2877 92.3526 231.879 GPRESSURE: 44250000 175.566 -222.495 -103.533 -96.1327 601.411 290.051 -14.4706 -39.896 370.39 PRESSAVG: 44250000 65.7897 -38.4371 75.9519 -38.4371 -57.8408 -1.13926 75.9519 -1.13926 2.29526 GPRESSAVG: 44250000 67.0331 -39.6453 77.0673 -40.8093 -58.386 0.614805 75.3698 -1.76897 3.32952 TIMING: 44250000 CPU: 27670.1, 0.0091054/step Wall: 27670.1, 0.0091054/step, 14.5433 hours remaining, 3732.339844 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: 44250000 1821.0621 10325.4629 6960.2543 79.0954 -67593.2841 -652.2292 0.0000 0.0000 21867.2329 -27192.4056 309.0169 -49059.6385 -27024.3034 309.9308 338.2305 382.4558 310828.7991 3.4147 3.9922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44250000 LDB: ============= START OF LOAD BALANCING ============== 27672.9 LDB: ============== END OF LOAD BALANCING =============== 27672.9 LDB: =============== DONE WITH MIGRATION ================ 27672.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27673.3 LDB: Largest compute 2550 load 0.038572 is 12.8% of average load 0.301765 LDB: Average compute 0.011337 is 3.8% of average load 0.301765 LDB: TIME 27673.3 LOAD: AVG 0.301765 MAX 0.329992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27673.3 LOAD: AVG 0.301765 MAX 0.329992 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27673.3 LOAD: AVG 0.301765 MAX 0.319785 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27673.3 LDB: =============== DONE WITH MIGRATION ================ 27673.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44250500 -598.531 74.8795 -699.993 74.8795 -113.102 310.446 -699.993 310.446 -397.192 GPRESSURE: 44250500 -562.444 63.6299 -367.107 64.111 -151.933 137.781 -730.814 278.266 -374.526 PRESSAVG: 44250500 35.4355 -38.6489 -57.6426 -38.6489 -140.906 18.8904 -57.6426 18.8904 -9.59688 GPRESSAVG: 44250500 34.2138 -39.1227 -57.254 -37.9894 -141.15 20.6384 -57.4651 18.1373 -7.92233 TIMING: 44250500 CPU: 27674.6, 0.00902416/step Wall: 27674.6, 0.00902416/step, 14.4123 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44250500 1890.2003 10294.0546 6915.9596 74.0167 -67922.8276 -675.4313 0.0000 0.0000 21956.9370 -27467.0907 310.2846 -49424.0276 -27295.1237 309.0280 -369.6084 -362.9675 310128.0246 -38.3558 -38.2862 PRESSURE: 44251000 -20.5539 -199.655 -310.283 -199.655 152.943 222.911 -310.283 222.911 -573.261 GPRESSURE: 44251000 -61.7499 -354.973 -126.511 -316.195 65.1632 258.581 -171.603 184.455 -358.462 PRESSAVG: 44251000 79.8882 -127.666 20.9419 -127.666 -74.8772 42.1408 20.9419 42.1408 30.56 GPRESSAVG: 44251000 81.2427 -127.703 21.7446 -125.413 -74.5583 43.9617 20.0168 43.9228 30.8212 TIMING: 44251000 CPU: 27679.1, 0.00895782/step Wall: 27679.1, 0.00895782/step, 14.3051 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44251000 1840.0910 10305.1815 6895.8388 82.7646 -67648.5373 -663.8653 0.0000 0.0000 21922.5899 -27265.9367 309.7992 -49188.5266 -27085.3499 310.9271 -146.9575 -118.3494 311448.3874 11.8570 12.5019 PRESSURE: 44251500 140.961 -271.132 251.4 -271.132 -62.3033 703.723 251.4 703.723 323.332 GPRESSURE: 44251500 -173.713 -108.985 197.947 -328.303 109.165 511.746 225.456 791.973 485.596 PRESSAVG: 44251500 46.6348 -81.4119 65.673 -81.4119 -33.2651 25.4852 65.673 25.4852 43.522 GPRESSAVG: 44251500 46.7218 -83.0915 65.5974 -79.3376 -33.6722 24.572 67.2476 23.2212 44.4463 TIMING: 44251500 CPU: 27683.6, 0.0090046/step Wall: 27683.6, 0.00900459/step, 14.3786 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44251500 1860.7183 10341.5707 6917.9339 88.4251 -67784.5872 -490.9545 0.0000 0.0000 21907.5350 -27159.3588 309.5864 -49066.8938 -26989.8612 311.4296 133.9967 140.3495 310542.8958 18.9639 19.1653 LDB: ============= START OF LOAD BALANCING ============== 27687.3 LDB: ============== END OF LOAD BALANCING =============== 27687.3 LDB: =============== DONE WITH MIGRATION ================ 27687.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27687.7 LDB: Largest compute 280 load 0.036944 is 12.3% of average load 0.300723 LDB: Average compute 0.011379 is 3.8% of average load 0.300723 LDB: TIME 27687.7 LOAD: AVG 0.300723 MAX 0.326149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27687.7 LOAD: AVG 0.300723 MAX 0.326149 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27687.7 LOAD: AVG 0.300723 MAX 0.318164 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27687.7 LDB: =============== DONE WITH MIGRATION ================ 27687.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44252000 404.725 374.509 -89.2502 374.509 -302.719 -161.512 -89.2502 -161.512 26.0208 GPRESSURE: 44252000 332.264 310.076 -71.2368 413.298 -154.914 -172 32.9412 -154.487 78.6459 PRESSAVG: 44252000 0.934126 -30.65 -20.5495 -30.65 3.57743 79.7122 -20.5495 79.7122 -3.29031 GPRESSAVG: 44252000 0.516392 -29.5611 -20.8079 -29.4154 1.46023 77.911 -19.9114 80.7677 -2.01982 TIMING: 44252000 CPU: 27688.1, 0.00908069/step Wall: 27688.1, 0.00908069/step, 14.4988 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44252000 1859.3728 10370.8471 6884.8781 81.9797 -67656.9516 -558.1090 0.0000 0.0000 21973.7131 -27044.2697 310.5216 -49017.9828 -26872.8054 311.1280 42.6754 85.3319 310767.2994 0.4071 -0.0144 PRESSURE: 44252500 -347.621 228.818 53.2996 228.818 434.931 -242.998 53.2996 -242.998 -63.4836 GPRESSURE: 44252500 -221.374 -75.5975 -17.5997 36.1859 221.947 -253.645 158.425 -231.236 46.561 PRESSAVG: 44252500 -25.1109 -38.8487 1.89943 -38.8487 -32.1645 54.1347 1.89943 54.1347 -33.3748 GPRESSAVG: 44252500 -23.3843 -40.1095 2.15003 -38.5757 -33.3038 54.1827 2.16811 55.18 -31.8587 TIMING: 44252500 CPU: 27692.6, 0.00909121/step Wall: 27692.6, 0.00909121/step, 14.5144 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44252500 1849.8281 10469.6731 6905.5467 88.2344 -67647.7089 -736.0476 0.0000 0.0000 21857.3187 -27213.1555 308.8768 -49070.4743 -27040.7885 310.1988 7.9423 15.7114 310956.4487 -30.2167 -29.5156 PRESSURE: 44253000 135.047 -19.6307 -579.933 -19.6307 111.647 -58.5959 -579.933 -58.5959 30.1434 GPRESSURE: 44253000 33.6068 9.49107 -592.985 212.286 110.823 93.5188 -730.84 -49.513 186.456 PRESSAVG: 44253000 35.9866 -1.3256 -23.8807 -1.3256 -97.3596 4.11998 -23.8807 4.11998 -22.3704 GPRESSAVG: 44253000 35.3923 -1.95741 -24.377 1.00453 -97.0558 5.76839 -22.1386 3.06453 -22.1115 TIMING: 44253000 CPU: 27697.1, 0.00896679/step Wall: 27697.1, 0.00896678/step, 14.3145 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44253000 1865.0607 10455.5758 6930.9539 84.8761 -67844.7224 -535.5832 0.0000 0.0000 22071.3235 -26972.5156 311.9010 -49043.8391 -26799.9901 310.6849 92.2794 110.2953 311214.7121 -27.9145 -27.9250 LDB: ============= START OF LOAD BALANCING ============== 27701.7 LDB: ============== END OF LOAD BALANCING =============== 27701.7 LDB: =============== DONE WITH MIGRATION ================ 27701.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27702.1 LDB: Largest compute 280 load 0.038072 is 12.7% of average load 0.299453 LDB: Average compute 0.011348 is 3.8% of average load 0.299453 LDB: TIME 27702.1 LOAD: AVG 0.299453 MAX 0.320834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27702.1 LOAD: AVG 0.299453 MAX 0.320834 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27702.1 LOAD: AVG 0.299453 MAX 0.316726 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27702.1 LDB: =============== DONE WITH MIGRATION ================ 27702.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44253500 -127.939 -241.484 -126.19 -241.484 -19.3895 44.7321 -126.19 44.7321 242.154 GPRESSURE: 44253500 -203.335 15.3547 -155.867 -148.486 44.2998 142.412 -250.203 -161.339 283.395 PRESSAVG: 44253500 20.3324 -50.5282 6.12667 -50.5282 -73.7224 42.5147 6.12667 42.5147 10.4223 GPRESSAVG: 44253500 19.9437 -51.1838 4.60829 -50.7656 -72.9576 42.5335 8.44192 42.3715 11.9464 TIMING: 44253500 CPU: 27701.6, 0.00892059/step Wall: 27701.6, 0.0089206/step, 14.2395 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44253500 1826.4118 10374.2803 6905.2102 86.6226 -67361.3463 -731.6877 0.0000 0.0000 22060.0886 -26840.4206 311.7423 -48900.5091 -26664.8379 311.1770 31.6085 41.4533 310971.9918 -14.3226 -13.6892 PRESSURE: 44254000 -117.661 -153.27 -131.66 -153.27 -702.391 -285.359 -131.66 -285.359 187.381 GPRESSURE: 44254000 78.5236 -164.919 29.2092 -264.063 -725.551 -193.97 -212.081 -313.731 78.636 PRESSAVG: 44254000 24.0295 -97.6392 -71.2395 -97.6392 4.92271 6.43868 -71.2395 6.43868 -12.0199 GPRESSAVG: 44254000 23.5146 -99.499 -70.8776 -101.732 5.29968 4.62611 -72.0126 6.45689 -11.6647 TIMING: 44254000 CPU: 27706.1, 0.00898442/step Wall: 27706.1, 0.00898442/step, 14.3401 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44254000 1866.3808 10404.3578 6894.2191 95.0042 -67516.7135 -755.3904 0.0000 0.0000 21879.5438 -27132.5984 309.1909 -49012.1421 -26962.3469 311.6003 -210.8905 -189.4637 310387.1057 5.6441 5.7165 PRESSURE: 44254500 353.957 -203.396 -540.526 -203.396 226.056 -425.721 -540.526 -425.721 43.6783 GPRESSURE: 44254500 426.332 -158.604 -351.313 -257.954 165.308 -416.153 -539.97 -564.902 129.264 PRESSAVG: 44254500 40.067 -88.3214 -70.1163 -88.3214 52.8532 -17.9486 -70.1163 -17.9486 25.194 GPRESSAVG: 44254500 40.6116 -87.4928 -70.4981 -88.2953 53.4367 -17.6144 -69.7925 -19.4518 25.5292 TIMING: 44254500 CPU: 27710.6, 0.0089705/step Wall: 27710.6, 0.0089705/step, 14.3167 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44254500 1849.7453 10353.5884 6885.1561 83.0095 -67338.4443 -893.9093 0.0000 0.0000 21946.0409 -27114.8135 310.1306 -49060.8544 -26943.1512 310.3303 207.8972 240.3014 310032.4762 39.3714 39.8592 LDB: ============= START OF LOAD BALANCING ============== 27716.1 LDB: ============== END OF LOAD BALANCING =============== 27716.1 LDB: =============== DONE WITH MIGRATION ================ 27716.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27716.4 LDB: Largest compute 2549 load 0.041793 is 13.9% of average load 0.300585 LDB: Average compute 0.011368 is 3.8% of average load 0.300585 LDB: TIME 27716.5 LOAD: AVG 0.300585 MAX 0.325093 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27716.5 LOAD: AVG 0.300585 MAX 0.325093 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27716.5 LOAD: AVG 0.300585 MAX 0.318531 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27716.5 LDB: =============== DONE WITH MIGRATION ================ 27716.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44255000 WRITING COORDINATES TO RESTART FILE AT STEP 44255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44255000 -109.798 -197.498 -586.037 -197.498 -206.121 264.207 -586.037 264.207 -100.572 GPRESSURE: 44255000 7.98451 -88.7795 -423.588 -66.5127 -179.483 278.302 -393.696 297.164 -161.905 PRESSAVG: 44255000 -34.9909 -39.1013 -37.1418 -39.1013 45.7372 -18.5615 -37.1418 -18.5615 15.3394 GPRESSAVG: 44255000 -35.7135 -40.3733 -37.3357 -37.1578 46.1363 -20.6783 -39.1645 -20.0742 14.7479 TIMING: 44255000 CPU: 27715.1, 0.00899085/step Wall: 27715.1, 0.00899085/step, 14.3479 hours remaining, 3732.339844 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: 44255000 1887.3670 10398.3847 6883.7446 85.8686 -67584.3340 -658.1218 0.0000 0.0000 22074.0692 -26913.0215 311.9398 -48987.0908 -26738.2548 311.8496 -138.8302 -111.1345 311859.3885 8.6952 8.3902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44255000 PRESSURE: 44255500 -265.887 11.6203 233.051 11.6203 -570.723 -244.076 233.051 -244.076 62.5179 GPRESSURE: 44255500 -139.844 58.8224 195.429 -3.31278 -512.959 -164.533 138.981 -128.978 -67.0927 PRESSAVG: 44255500 31.5159 -89.2732 -34.4928 -89.2732 -52.3809 -12.3941 -34.4928 -12.3941 8.70146 GPRESSAVG: 44255500 29.9265 -89.5786 -34.9464 -89.4939 -52.2966 -11.3425 -34.1834 -11.2074 7.94137 TIMING: 44255500 CPU: 27719.6, 0.00898531/step Wall: 27719.6, 0.00898531/step, 14.3378 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44255500 1824.9952 10366.3137 6923.6037 91.2608 -67476.7433 -647.7295 0.0000 0.0000 22001.7907 -26916.5087 310.9184 -48918.2994 -26738.6640 311.8120 -258.0307 -239.9652 312345.0329 -4.0545 -4.8096 PRESSURE: 44256000 112.699 -185.414 -267.783 -185.414 -379.807 320.751 -267.783 320.751 120.588 GPRESSURE: 44256000 119.466 -227.362 -242.328 -287.236 -316.178 299.17 -30.7357 339.869 196.032 PRESSAVG: 44256000 107.872 -53.1645 -22.1761 -53.1645 -101.538 -56.1339 -22.1761 -56.1339 0.119568 GPRESSAVG: 44256000 107.856 -52.9149 -22.673 -52.623 -104.023 -54.8011 -19.6373 -55.1712 0.283902 TIMING: 44256000 CPU: 27724, 0.00891538/step Wall: 27724, 0.00891538/step, 14.225 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44256000 1932.3451 10370.2043 6940.7481 85.5002 -67864.3099 -484.6082 0.0000 0.0000 22033.5812 -26986.5391 311.3677 -49020.1203 -26812.5649 311.6941 -48.8399 -0.2266 311051.1672 2.1512 1.3722 PRESSURE: 44256500 -92.541 21.5198 23.7438 21.5198 -58.6398 290.941 23.7438 290.941 -293.205 GPRESSURE: 44256500 -46.1328 122.314 40.9346 161.038 -93.5341 336.04 -52.6902 162.508 -257.666 PRESSAVG: 44256500 60.5784 -49.5982 4.29272 -49.5982 -96.725 29.209 4.29272 29.209 -11.445 GPRESSAVG: 44256500 59.5406 -47.8905 4.98611 -49.0039 -95.9263 29.9213 2.03582 25.8936 -11.9591 TIMING: 44256500 CPU: 27728.5, 0.00900701/step Wall: 27728.5, 0.00900701/step, 14.3699 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44256500 1884.4341 10359.5156 6932.4285 81.9521 -67785.4056 -644.1210 0.0000 0.0000 21920.4615 -27250.7347 309.7691 -49171.1962 -27075.7731 310.1473 -148.1286 -132.4444 310768.3270 -15.8639 -16.1149 LDB: ============= START OF LOAD BALANCING ============== 27730.5 LDB: ============== END OF LOAD BALANCING =============== 27730.5 LDB: =============== DONE WITH MIGRATION ================ 27730.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27730.8 LDB: Largest compute 280 load 0.039917 is 13.3% of average load 0.301190 LDB: Average compute 0.011348 is 3.8% of average load 0.301190 LDB: TIME 27730.8 LOAD: AVG 0.30119 MAX 0.322915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27730.8 LOAD: AVG 0.30119 MAX 0.322915 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27730.8 LOAD: AVG 0.30119 MAX 0.3192 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27730.8 LDB: =============== DONE WITH MIGRATION ================ 27730.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44257000 -252.832 83.2436 -235.164 83.2436 368.862 -14.1067 -235.164 -14.1067 -36.7767 GPRESSURE: 44257000 -194.345 138.264 -203.064 107.945 336.895 -227.343 -1.20929 186.596 -7.52363 PRESSAVG: 44257000 13.2416 -28.1295 -25.0093 -28.1295 -30.0335 -46.8564 -25.0093 -46.8564 12.8308 GPRESSAVG: 44257000 14.4684 -27.9286 -24.6606 -29.8818 -29.4967 -45.8645 -25.1441 -47.7815 11.9447 TIMING: 44257000 CPU: 27733, 0.0090227/step Wall: 27733, 0.0090227/step, 14.3937 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44257000 1843.0226 10375.9932 6855.1918 85.2736 -67950.8391 -618.7589 0.0000 0.0000 21659.0081 -27751.1086 306.0744 -49410.1167 -27577.3570 309.5726 26.4176 45.0088 309616.7934 -1.3204 -1.0279 PRESSURE: 44257500 259.417 389.909 -436.791 389.909 -334.751 -55.7563 -436.791 -55.7563 -0.444099 GPRESSURE: 44257500 122.274 334.719 -497.413 360.483 -115.107 81.077 -285.533 -179.932 26.6803 PRESSAVG: 44257500 108.805 1.30434 -39.965 1.30434 -44.1076 13.1446 -39.965 13.1446 14.2008 GPRESSAVG: 44257500 107.788 0.0620364 -42.2864 3.16672 -43.2128 14.7212 -39.0365 12.18 15.8697 TIMING: 44257500 CPU: 27737.5, 0.00903369/step Wall: 27737.5, 0.00903369/step, 14.41 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44257500 1862.3020 10352.2747 6831.9967 82.6462 -67947.0216 -677.2167 0.0000 0.0000 21837.6910 -27657.3276 308.5994 -49495.0186 -27489.0290 308.2969 -25.2594 11.2823 309678.9780 26.2994 26.8149 PRESSURE: 44258000 -565.734 56.9604 -98.0234 56.9604 -284.63 -24.2192 -98.0234 -24.2192 -510.569 GPRESSURE: 44258000 -513.695 46.3593 -18.1763 -127.67 -256.916 -17.4892 -52.5401 15.5128 -544.583 PRESSAVG: 44258000 28.5562 -29.0203 -22.2817 -29.0203 -27.3558 -19.1957 -22.2817 -19.1957 -2.96977 GPRESSAVG: 44258000 28.8509 -26.0753 -20.7569 -31.7676 -26.8653 -18.3322 -23.6691 -17.8771 -3.93589 TIMING: 44258000 CPU: 27742, 0.00899372/step Wall: 27742, 0.00899372/step, 14.345 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44258000 1891.6422 10313.2454 6896.8876 89.5329 -68004.8065 -614.3785 0.0000 0.0000 21711.1532 -27716.7238 306.8113 -49427.8770 -27541.4642 308.4147 -453.6442 -438.3979 310331.9152 -0.5898 -0.6501 LDB: ============= START OF LOAD BALANCING ============== 27744.9 LDB: ============== END OF LOAD BALANCING =============== 27744.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27744.9 LDB: ============= START OF LOAD BALANCING ============== 27745.3 LDB: Largest compute 280 load 0.037802 is 12.5% of average load 0.301668 LDB: Average compute 0.011388 is 3.8% of average load 0.301668 LDB: TIME 27745.3 LOAD: AVG 0.301668 MAX 0.324135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27745.3 LOAD: AVG 0.301668 MAX 0.324135 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27745.3 LOAD: AVG 0.301668 MAX 0.319511 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27745.3 LDB: =============== DONE WITH MIGRATION ================ 27745.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44258500 229.194 -253.379 164.114 -253.379 237.4 -496.466 164.114 -496.466 256.644 GPRESSURE: 44258500 263.652 -313.143 259.51 -179.045 296.051 -588.519 112.208 -314.222 203.609 PRESSAVG: 44258500 3.2682 -74.1646 24.7054 -74.1646 -6.26772 -13.4351 24.7054 -13.4351 -9.99611 GPRESSAVG: 44258500 2.96667 -75.8049 23.7218 -72.5548 -5.10966 -13.2112 23.9206 -12.3817 -10.2525 TIMING: 44258500 CPU: 27746.6, 0.00903179/step Wall: 27746.6, 0.00903179/step, 14.4045 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44258500 1906.0554 10353.3605 6903.4901 75.1107 -68380.8337 -330.6992 0.0000 0.0000 21603.6258 -27869.8904 305.2917 -49473.5162 -27700.5953 307.3243 241.0793 254.4373 310357.4552 -4.3319 -4.1318 PRESSURE: 44259000 234.414 -127.223 205.993 -127.223 -370.747 -157.691 205.993 -157.691 199.725 GPRESSURE: 44259000 124.318 -99.2192 217.149 -291.497 -244.362 -266.013 170.039 -159.23 227.1 PRESSAVG: 44259000 87.0858 -55.3453 25.0438 -55.3453 -52.1634 -39.835 25.0438 -39.835 22.7497 GPRESSAVG: 44259000 85.8733 -56.5649 26.3631 -56.5351 -51.9032 -40.9294 24.88 -37.5619 23.0506 TIMING: 44259000 CPU: 27751, 0.00895323/step Wall: 27751, 0.00895323/step, 14.2779 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44259000 1839.2000 10350.8709 6866.6947 71.7668 -68042.8335 -576.2062 0.0000 0.0000 21889.0973 -27601.4100 309.3259 -49490.5073 -27439.2510 307.2126 21.1307 35.6854 310480.8922 19.2240 19.0069 PRESSURE: 44259500 64.2989 -28.9435 223.959 -28.9435 235.319 185.657 223.959 185.657 299.26 GPRESSURE: 44259500 61.4624 7.08024 155.082 -139.331 320.346 208.508 399.118 242.853 275.281 PRESSAVG: 44259500 -60.3914 14.7968 90.2624 14.7968 37.6782 -35.7645 90.2624 -35.7645 13.807 GPRESSAVG: 44259500 -61.3101 14.8576 89.4778 17.8407 36.0665 -35.4425 89.3332 -35.4633 12.15 TIMING: 44259500 CPU: 27755.5, 0.00901678/step Wall: 27755.5, 0.00901679/step, 14.378 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44259500 1863.8647 10359.0936 6871.6638 75.6382 -67806.9013 -563.4441 0.0000 0.0000 21771.9582 -27428.1270 307.6705 -49200.0851 -27251.1103 308.9436 199.6262 219.0301 311458.9373 -2.9688 -4.3646 LDB: ============= START OF LOAD BALANCING ============== 27759.3 LDB: ============== END OF LOAD BALANCING =============== 27759.3 LDB: =============== DONE WITH MIGRATION ================ 27759.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27759.6 LDB: Largest compute 2550 load 0.037952 is 12.6% of average load 0.300632 LDB: Average compute 0.011318 is 3.8% of average load 0.300632 LDB: TIME 27759.6 LOAD: AVG 0.300632 MAX 0.337654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27759.7 LOAD: AVG 0.300632 MAX 0.337654 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27759.7 LOAD: AVG 0.300632 MAX 0.318584 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27759.7 LDB: =============== DONE WITH MIGRATION ================ 27759.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44260000 WRITING COORDINATES TO RESTART FILE AT STEP 44260000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44260000 105.384 266.965 -125.613 266.965 -437.673 -152.217 -125.613 -152.217 -139.949 GPRESSURE: 44260000 71.2739 268.451 -82.7176 -14.8997 -264.43 -140.406 -310.64 -58.8251 -256.094 PRESSAVG: 44260000 -17.86 -42.3881 -27.8538 -42.3881 -83.6098 2.88221 -27.8538 2.88221 7.83364 GPRESSAVG: 44260000 -17.8257 -41.9583 -27.8407 -43.0065 -82.7475 1.80831 -27.9507 2.45069 7.64385 TIMING: 44260000 CPU: 27760, 0.00900668/step Wall: 27760, 0.00900668/step, 14.3607 hours remaining, 3732.339844 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: 44260000 1888.1224 10382.4570 6910.3426 72.3611 -67657.4922 -763.9104 0.0000 0.0000 22121.1285 -27046.9909 312.6048 -49168.1194 -26877.2351 310.0970 -157.4124 -149.7501 311567.5205 -31.2121 -30.9765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44260000 WRITING VELOCITIES TO RESTART FILE AT STEP 44260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44260500 660.461 -43.0549 62.2284 -43.0549 152.016 -280.073 62.2284 -280.073 665.573 GPRESSURE: 44260500 762.118 -246.219 99.5597 -13.9917 227.613 -386.213 26.9821 -278.753 544.803 PRESSAVG: 44260500 71.033 -30.4249 22.0479 -30.4249 -33.0931 10.9421 22.0479 10.9421 -14.9361 GPRESSAVG: 44260500 70.2953 -29.9848 23.19 -28.7526 -33.9228 11.5603 19.3992 9.51309 -14.2973 TIMING: 44260500 CPU: 27764.6, 0.00902016/step Wall: 27764.6, 0.00902016/step, 14.3809 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44260500 1874.8327 10423.4063 6898.2543 83.0775 -67883.9577 -562.9286 0.0000 0.0000 21953.1435 -27214.1721 310.2310 -49167.3156 -27046.8279 311.8836 492.6835 511.5114 310158.9309 7.6679 7.3584 PRESSURE: 44261000 239.926 -151.393 44.1269 -151.393 50.6293 -206.143 44.1269 -206.143 372.261 GPRESSURE: 44261000 148.657 -196.601 99.8269 -242.735 140.89 -28.4402 68.4167 -300.272 420.294 PRESSAVG: 44261000 37.5583 -83.7628 -55.8248 -83.7628 -45.924 27.5727 -55.8248 27.5727 -51.3083 GPRESSAVG: 44261000 36.1584 -83.4222 -56.1295 -84.907 -45.2675 28.8246 -53.4037 26.2957 -51.9762 TIMING: 44261000 CPU: 27769.1, 0.00902453/step Wall: 27769.1, 0.00902453/step, 14.3866 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44261000 1860.2012 10414.1863 6925.7777 86.1730 -67706.3043 -629.4421 0.0000 0.0000 21984.0967 -27065.3114 310.6684 -49049.4081 -26896.4169 311.0514 220.9386 236.6137 310287.3530 -19.8913 -20.3618 LDB: ============= START OF LOAD BALANCING ============== 27773.7 LDB: ============== END OF LOAD BALANCING =============== 27773.7 LDB: =============== DONE WITH MIGRATION ================ 27773.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27774.1 LDB: Largest compute 2492 load 0.037269 is 12.3% of average load 0.302641 LDB: Average compute 0.011391 is 3.8% of average load 0.302641 LDB: TIME 27774.1 LOAD: AVG 0.302641 MAX 0.323992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27774.1 LOAD: AVG 0.302641 MAX 0.323992 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27774.1 LOAD: AVG 0.302641 MAX 0.320356 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27774.1 LDB: =============== DONE WITH MIGRATION ================ 27774.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44261500 844.431 -55.0434 354.203 -55.0434 -11.6523 180.119 354.203 180.119 0.756751 GPRESSURE: 44261500 923.977 -158.201 323.159 -201.005 -122.96 234.877 222.23 182.559 24.679 PRESSAVG: 44261500 -49.909 -95.4488 24.0204 -95.4488 -20.7159 23.574 24.0204 23.574 12.7679 GPRESSAVG: 44261500 -50.1741 -93.5693 27.3905 -96.9104 -19.5502 24.5562 21.7812 23.2373 12.6512 TIMING: 44261500 CPU: 27773.6, 0.00898721/step Wall: 27773.6, 0.00898722/step, 14.3259 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44261500 1873.7937 10382.1570 6903.8226 85.4608 -67589.8827 -759.8366 0.0000 0.0000 22071.8721 -27032.6132 311.9088 -49104.4853 -26861.8911 312.0054 277.8451 275.2320 309746.0645 -19.2857 -19.0244 PRESSURE: 44262000 -739.328 -308.491 128.644 -308.491 -503.958 171.813 128.644 171.813 -257.049 GPRESSURE: 44262000 -633.929 -236.478 77.6828 -461.98 -588.406 202.428 190.341 18.2019 -215.193 PRESSAVG: 44262000 19.8384 -104.925 108.994 -104.925 3.08296 -12.3449 108.994 -12.3449 -3.58081 GPRESSAVG: 44262000 17.9244 -105.443 108.71 -102.337 3.3792 -13.1205 108.395 -11.7857 -3.4114 TIMING: 44262000 CPU: 27778, 0.00896877/step Wall: 27778, 0.00896877/step, 14.2952 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44262000 1865.7959 10302.0390 6865.0036 86.9135 -67461.4786 -782.7291 0.0000 0.0000 22041.3492 -27083.1065 311.4774 -49124.4557 -26911.1337 311.5454 -500.1120 -479.1757 311542.5149 6.4469 5.9641 PRESSURE: 44262500 -236.255 -508.02 -178.462 -508.02 896.52 -173.52 -178.462 -173.52 147.173 GPRESSURE: 44262500 12.6743 -356.11 -111.983 -509.358 831.484 -223.747 -84.9071 -14.7303 -8.79901 PRESSAVG: 44262500 -73.379 -64.7111 3.62159 -64.7111 32.5098 -23.37 3.62159 -23.37 -7.30893 GPRESSAVG: 44262500 -73.5449 -61.5166 5.79169 -64.4306 32.2333 -23.2707 2.89468 -22.933 -6.47745 TIMING: 44262500 CPU: 27782.6, 0.00904839/step Wall: 27782.6, 0.00904839/step, 14.4209 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44262500 1904.7984 10277.5263 6854.7162 82.2768 -68187.0404 -502.8264 0.0000 0.0000 22071.7609 -27498.7882 311.9072 -49570.5491 -27326.9118 310.4245 269.1461 278.4532 310352.0319 -16.0594 -15.9297 LDB: ============= START OF LOAD BALANCING ============== 27788.2 LDB: ============== END OF LOAD BALANCING =============== 27788.2 LDB: =============== DONE WITH MIGRATION ================ 27788.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27788.5 LDB: Largest compute 280 load 0.038523 is 12.8% of average load 0.301188 LDB: Average compute 0.011338 is 3.8% of average load 0.301188 LDB: TIME 27788.5 LOAD: AVG 0.301188 MAX 0.32543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27788.5 LOAD: AVG 0.301188 MAX 0.32543 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27788.5 LOAD: AVG 0.301188 MAX 0.31916 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27788.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27788.5 PRESSURE: 44263000 -227.818 244.397 53.0133 244.397 -219.502 -239.588 53.0133 -239.588 -264.507 GPRESSURE: 44263000 -235.183 270.349 40.9789 243.43 -180.396 -229.248 -199.5 -125.631 -293.925 PRESSAVG: 44263000 2.65881 -10.3201 53.5587 -10.3201 -10.2636 -33.7818 53.5587 -33.7818 17.1817 GPRESSAVG: 44263000 2.78122 -11.8427 53.0209 -12.6049 -9.54884 -33.1446 54.7858 -35.393 16.4084 TIMING: 44263000 CPU: 27787.1, 0.00911727/step Wall: 27787.1, 0.00911727/step, 14.5294 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44263000 1910.1497 10239.1536 6903.8369 72.8426 -67712.3073 -762.1059 0.0000 0.0000 22001.1032 -27347.3272 310.9087 -49348.4304 -27173.2913 308.2374 -237.2758 -236.5013 311214.4942 3.1923 3.2136 PRESSURE: 44263500 244.354 -202.708 368.012 -202.708 -207.91 -390.35 368.012 -390.35 296.023 GPRESSURE: 44263500 422.977 -107.913 409.513 -320.32 -259.114 -474.694 313.51 -152.86 204.952 PRESSAVG: 44263500 48.6852 -45.1073 -13.9192 -45.1073 -9.20199 14.6132 -13.9192 14.6132 12.7212 GPRESSAVG: 44263500 50.1932 -43.8498 -14.5417 -44.6335 -10.1236 14.0937 -14.6026 16.9659 13.3287 TIMING: 44263500 CPU: 27791.6, 0.0089849/step Wall: 27791.6, 0.0089849/step, 14.3172 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44263500 1852.9975 10367.6635 6892.3335 86.6176 -67994.6529 -527.0045 0.0000 0.0000 21844.1000 -27477.9453 308.6900 -49322.0453 -27295.2979 310.4345 110.8222 122.9384 310226.5122 17.4015 17.7995 PRESSURE: 44264000 -351.314 -191.085 77.03 -191.085 66.0813 -194.745 77.03 -194.745 682.373 GPRESSURE: 44264000 -179.466 -263.644 56.5583 -148.912 31.936 -185.239 270.937 -154.857 588.013 PRESSAVG: 44264000 63.5529 -12.1606 -43.7903 -12.1606 14.9902 -26.6674 -43.7903 -26.6674 19.0361 GPRESSAVG: 44264000 64.5623 -11.7355 -42.8266 -13.6493 16.4782 -27.4978 -45.311 -25.2294 17.615 TIMING: 44264000 CPU: 27796.1, 0.00897645/step Wall: 27796.1, 0.00897645/step, 14.3025 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44264000 1916.7936 10402.0461 6899.4458 82.8183 -68129.5885 -487.7354 0.0000 0.0000 21972.1727 -27344.0475 310.4999 -49316.2202 -27172.4383 308.9515 132.3802 146.8276 309829.1696 32.5264 32.8852 PRESSURE: 44264500 409.072 65.8623 4.68435 65.8623 559.052 88.9983 4.68435 88.9983 -346.547 GPRESSURE: 44264500 478.861 37.7489 -25.5009 0.0734744 510.933 168.321 -19.9252 200.831 -334.667 PRESSAVG: 44264500 -5.87162 -12.5144 -21.1074 -12.5144 51.375 -75.7262 -21.1074 -75.7262 17.8189 GPRESSAVG: 44264500 -6.70879 -11.1573 -22.363 -12.5577 50.4702 -74.7697 -21.1103 -77.2297 19.7592 TIMING: 44264500 CPU: 27800.6, 0.00901656/step Wall: 27800.6, 0.00901656/step, 14.3651 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44264500 1907.8294 10355.7229 6868.7199 76.8941 -68009.2117 -556.6979 0.0000 0.0000 21986.1747 -27370.5685 310.6977 -49356.7433 -27201.1338 310.6106 207.1924 218.3756 311229.9343 21.1074 21.1736 LDB: ============= START OF LOAD BALANCING ============== 27802.6 LDB: ============== END OF LOAD BALANCING =============== 27802.6 LDB: =============== DONE WITH MIGRATION ================ 27802.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27802.9 LDB: Largest compute 2941 load 0.037522 is 12.5% of average load 0.299848 LDB: Average compute 0.011334 is 3.8% of average load 0.299848 LDB: TIME 27802.9 LOAD: AVG 0.299848 MAX 0.327417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27802.9 LOAD: AVG 0.299848 MAX 0.327417 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27802.9 LOAD: AVG 0.299848 MAX 0.317771 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27802.9 LDB: =============== DONE WITH MIGRATION ================ 27802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44265000 -26.1237 192.765 92.4606 192.765 -748.685 157.028 92.4606 157.028 -43.9658 GPRESSURE: 44265000 -54.6749 113.045 3.31936 324.432 -573.213 74.5685 -215.482 267.005 -89.4775 PRESSAVG: 44265000 -12.247 -20.865 21.8448 -20.865 27.5844 -80.2754 21.8448 -80.2754 -17.1103 GPRESSAVG: 44265000 -12.0817 -21.2055 19.5031 -19.4052 26.9647 -78.8553 23.4318 -80.7076 -15.1086 TIMING: 44265000 CPU: 27805.1, 0.00902344/step Wall: 27805.1, 0.00902344/step, 14.3748 hours remaining, 3732.339844 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: 44265000 1918.4662 10515.7241 6910.1813 83.8376 -67825.8669 -681.1870 0.0000 0.0000 21773.9435 -27304.9013 307.6986 -49078.8447 -27141.9765 309.4864 -272.9248 -239.1219 310340.6283 -0.5910 -0.0752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44265000 WRITING COORDINATES TO DCD FILE AT STEP 44265000 WRITING COORDINATES TO RESTART FILE AT STEP 44265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44265500 -491.028 27.5211 -141.388 27.5211 209.152 -145.495 -141.388 -145.495 187.472 GPRESSURE: 44265500 -336.008 191.765 -31.3148 191.109 175.036 -161.247 -203.686 -281.988 152.557 PRESSAVG: 44265500 -67.0793 -0.365746 -5.2233 -0.365746 44.6361 16.7763 -5.2233 16.7763 6.18346 GPRESSAVG: 44265500 -65.3932 0.0787607 -4.95879 -2.98975 45.6695 15.9591 -5.06879 15.7993 4.06963 TIMING: 44265500 CPU: 27809.6, 0.0089827/step Wall: 27809.6, 0.0089827/step, 14.3087 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44265500 1894.5743 10361.4083 6903.9452 93.2577 -67513.4108 -720.5515 0.0000 0.0000 22030.6882 -26950.0885 311.3268 -48980.7768 -26774.5417 310.9660 -31.4682 -2.8050 310941.3644 -5.4199 -5.2180 PRESSURE: 44266000 426.024 -451.553 143.461 -451.553 -631.569 16.5942 143.461 16.5942 695.307 GPRESSURE: 44266000 325.391 -316.949 130.41 -415.425 -376.827 93.6568 208.682 95.1549 599.512 PRESSAVG: 44266000 1.03111 2.76252 74.164 2.76252 20.2234 15.9127 74.164 15.9127 1.36694 GPRESSAVG: 44266000 2.06147 0.0351706 73.0914 2.22409 19.4336 17.7082 74.1087 14.0546 1.63957 TIMING: 44266000 CPU: 27814.1, 0.00894917/step Wall: 27814.1, 0.00894917/step, 14.254 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44266000 1866.7902 10238.6101 6855.0067 86.9822 -67826.3196 -621.3111 0.0000 0.0000 22042.2529 -27357.9887 311.4902 -49400.2416 -27185.3860 310.8722 163.2541 182.6919 310088.7987 7.5405 7.7115 LDB: ============= START OF LOAD BALANCING ============== 27816.9 LDB: ============== END OF LOAD BALANCING =============== 27816.9 LDB: =============== DONE WITH MIGRATION ================ 27816.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27817.3 LDB: Largest compute 109 load 0.036717 is 12.2% of average load 0.300008 LDB: Average compute 0.011355 is 3.8% of average load 0.300008 LDB: TIME 27817.3 LOAD: AVG 0.300008 MAX 0.321231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27817.3 LOAD: AVG 0.300008 MAX 0.321231 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27817.3 LOAD: AVG 0.300008 MAX 0.317553 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27817.3 LDB: =============== DONE WITH MIGRATION ================ 27817.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44266500 -534.349 68.9516 -25.4788 68.9516 -149.484 -524.597 -25.4788 -524.597 -15.0195 GPRESSURE: 44266500 -290.972 72.5349 -134.128 164.686 -215.896 -452.777 18.6465 -432.008 -90.1983 PRESSAVG: 44266500 63.6597 -45.3636 30.1884 -45.3636 -20.1078 -28.2145 30.1884 -28.2145 1.93996 GPRESSAVG: 44266500 65.2594 -45.0836 32.5744 -44.5082 -19.9584 -29.2582 30.6176 -29.9841 4.23327 TIMING: 44266500 CPU: 27818.6, 0.00901256/step Wall: 27818.6, 0.00901256/step, 14.3538 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44266500 1919.8550 10435.7392 6889.0840 90.4683 -67615.5153 -674.1247 0.0000 0.0000 21944.4129 -27010.0807 310.1076 -48954.4936 -26840.3158 311.0604 -232.9509 -199.0220 312001.7117 15.1640 16.5114 PRESSURE: 44267000 -395.756 99.2833 192.981 99.2833 307.854 -141.41 192.981 -141.41 -176.499 GPRESSURE: 44267000 -313.323 21.9654 321.452 -9.57585 285.444 -130.516 64.0241 -229.056 -229.102 PRESSAVG: 44267000 -0.605334 12.9322 26.9417 12.9322 44.1598 46.6537 26.9417 46.6537 6.46879 GPRESSAVG: 44267000 -0.0089584 11.2878 27.2424 11.3023 44.2757 47.7107 26.2888 49.0578 8.05756 TIMING: 44267000 CPU: 27823.1, 0.00895201/step Wall: 27823.1, 0.00895202/step, 14.2561 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44267000 1916.3739 10443.9657 6925.1529 84.8529 -67924.5078 -430.0147 0.0000 0.0000 22207.1541 -26777.0231 313.8205 -48984.1772 -26602.8998 312.0718 -88.1335 -85.6605 311593.2715 16.6744 17.4414 PRESSURE: 44267500 -735.622 -65.9033 -431.297 -65.9033 -146.068 57.452 -431.297 57.452 -407.209 GPRESSURE: 44267500 -627.055 -112.944 -471.233 68.4275 -128.626 157.265 -331.581 5.02133 -479.651 PRESSAVG: 44267500 30.6145 -65.8052 3.67801 -65.8052 -0.171357 -10.5046 3.67801 -10.5046 18.6943 GPRESSAVG: 44267500 29.1365 -63.2026 3.13639 -65.7642 0.395217 -10.3482 3.51629 -9.02911 18.7161 TIMING: 44267500 CPU: 27827.5, 0.00888413/step Wall: 27827.5, 0.00888413/step, 14.1467 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44267500 1869.3357 10414.7211 6888.9163 78.8011 -67718.6283 -487.8491 0.0000 0.0000 22168.8762 -26785.8269 313.2796 -48954.7032 -26625.8841 312.6355 -429.6330 -411.7774 311883.5095 16.3791 16.0826 LDB: ============= START OF LOAD BALANCING ============== 27831.3 LDB: ============== END OF LOAD BALANCING =============== 27831.3 LDB: =============== DONE WITH MIGRATION ================ 27831.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27831.6 LDB: Largest compute 2542 load 0.037995 is 12.7% of average load 0.299239 LDB: Average compute 0.011334 is 3.8% of average load 0.299239 LDB: TIME 27831.6 LOAD: AVG 0.299239 MAX 0.324846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27831.6 LOAD: AVG 0.299239 MAX 0.324846 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27831.6 LOAD: AVG 0.299239 MAX 0.3165 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27831.6 LDB: =============== DONE WITH MIGRATION ================ 27831.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44268000 -685.598 -368.103 53.6615 -368.103 10.095 -152.17 53.6615 -152.17 -85.4732 GPRESSURE: 44268000 -387.776 -363.412 9.44668 -327.213 -191.332 -134.248 17.93 -65.7686 -162.452 PRESSAVG: 44268000 21.5232 -24.7729 -7.64685 -24.7729 33.6885 -34.6569 -7.64685 -34.6569 27.3387 GPRESSAVG: 44268000 21.4473 -24.7825 -7.22645 -24.0719 33.3212 -32.1665 -9.48596 -35.9307 28.7498 TIMING: 44268000 CPU: 27832, 0.00896422/step Wall: 27832, 0.00896422/step, 14.273 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44268000 1912.1526 10207.9340 6915.1365 87.6953 -67593.8647 -576.5056 0.0000 0.0000 22079.9286 -26967.5233 312.0226 -49047.4520 -26792.5281 311.9537 -253.6588 -247.1867 313313.9002 27.5168 27.8394 PRESSURE: 44268500 -481.34 356.172 26.1943 356.172 112.839 56.8074 26.1943 56.8074 -299.432 GPRESSURE: 44268500 -474.202 417.672 -143.463 202.63 127.383 214.789 7.71519 42.1643 -288.063 PRESSAVG: 44268500 18.0748 -28.5739 40.6038 -28.5739 -2.21921 37.9144 40.6038 37.9144 9.47179 GPRESSAVG: 44268500 17.8895 -28.4657 40.2704 -31.4014 -0.216878 36.377 41.5155 35.0477 8.9292 TIMING: 44268500 CPU: 27836.5, 0.00892255/step Wall: 27836.5, 0.00892255/step, 14.2054 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44268500 1856.2332 10318.1239 6860.2145 104.3569 -67908.3305 -440.3353 0.0000 0.0000 21941.4536 -27268.2837 310.0658 -49209.7373 -27094.9448 310.1280 -222.6443 -211.6272 312548.6380 8.4425 8.8673 PRESSURE: 44269000 330.364 383.849 -179.747 383.849 255.455 144.359 -179.747 144.359 60.7888 GPRESSURE: 44269000 275.843 256.457 -156.053 253.504 289.755 33.6007 -272.849 55.721 151.598 PRESSAVG: 44269000 -28.6434 -38.3508 -64.7305 -38.3508 61.2979 4.01291 -64.7305 4.01291 0.0117995 GPRESSAVG: 44269000 -28.0705 -39.054 -64.8932 -37.7555 62.0015 4.31452 -65.9788 7.36172 0.504214 TIMING: 44269000 CPU: 27840.9, 0.00895339/step Wall: 27840.9, 0.0089534/step, 14.2533 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44269000 1894.0204 10284.6643 6935.4362 86.2761 -67507.4343 -647.2275 0.0000 0.0000 21929.6142 -27024.6505 309.8985 -48954.2647 -26851.9566 310.1478 215.5360 239.0656 310040.7566 10.8888 11.4784 LDB: ============= START OF LOAD BALANCING ============== 27845.6 LDB: ============== END OF LOAD BALANCING =============== 27845.6 LDB: =============== DONE WITH MIGRATION ================ 27845.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27845.9 LDB: Largest compute 2520 load 0.039606 is 13.2% of average load 0.300954 LDB: Average compute 0.011357 is 3.8% of average load 0.300954 LDB: TIME 27845.9 LOAD: AVG 0.300954 MAX 0.32763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27845.9 LOAD: AVG 0.300954 MAX 0.32763 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27845.9 LOAD: AVG 0.300954 MAX 0.317866 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27845.9 LDB: =============== DONE WITH MIGRATION ================ 27845.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44269500 158.511 135.59 -91.5625 135.59 -896.447 -319.058 -91.5625 -319.058 -335.544 GPRESSURE: 44269500 6.38916 80.7119 -117.168 93.5988 -813.903 -207.087 -59.7514 -325.865 -232.268 PRESSAVG: 44269500 -102.035 15.8423 -44.3815 15.8423 82.3768 6.84949 -44.3815 6.84949 11.1723 GPRESSAVG: 44269500 -101.917 15.1816 -44.7451 17.9869 83.0752 6.56309 -44.8474 7.50757 11.8459 TIMING: 44269500 CPU: 27845.4, 0.00898833/step Wall: 27845.4, 0.00898833/step, 14.3077 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44269500 1877.8522 10481.9056 6881.4273 83.4815 -67933.9997 -416.6971 0.0000 0.0000 22004.2922 -27021.7381 310.9538 -49026.0303 -26854.6745 311.5909 -357.8269 -346.5937 312052.2985 -2.8285 -2.3319 WRITING COORDINATES TO DCD FILE AT STEP 44270000 WRITING COORDINATES TO RESTART FILE AT STEP 44270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44270000 191.146 -151.178 -43.7195 -151.178 158.309 306.06 -43.7195 306.06 444.853 GPRESSURE: 44270000 167.833 -143.956 -125.733 -202.177 187.26 468.01 -145.71 212.287 479.147 PRESSAVG: 44270000 -69.648 -56.6532 45.3528 -56.6532 75.37 -25.7167 45.3528 -25.7167 16.3148 GPRESSAVG: 44270000 -69.6741 -57.9311 46.325 -56.173 73.3746 -25.2191 43.2732 -27.2662 17.0649 TIMING: 44270000 CPU: 27849.9, 0.00894909/step Wall: 27849.9, 0.00894908/step, 14.244 hours remaining, 3732.339844 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: 44270000 1905.8939 10400.3585 6878.8389 77.8221 -67870.7298 -506.3286 0.0000 0.0000 21887.4991 -27226.6459 309.3033 -49114.1450 -27059.4174 310.0933 264.7696 278.0800 312004.2121 7.3456 6.9218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44270000 PRESSURE: 44270500 -180.968 -120.673 -503.551 -120.673 158.535 260.72 -503.551 260.72 -181.175 GPRESSURE: 44270500 -98.1362 12.9464 -502.272 -75.5344 239.556 114.962 -428.197 388.835 -238.953 PRESSAVG: 44270500 46.7566 -23.1993 59.127 -23.1993 -15.9541 30.2372 59.127 30.2372 44.8019 GPRESSAVG: 44270500 49.2334 -23.0146 58.3393 -23.6512 -15.6056 31.3139 58.9529 27.0274 44.2592 TIMING: 44270500 CPU: 27854.4, 0.00894736/step Wall: 27854.4, 0.00894736/step, 14.24 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44270500 1903.6419 10222.8916 6943.6638 87.2781 -67805.7121 -579.8723 0.0000 0.0000 21901.0552 -27327.0540 309.4949 -49228.1092 -27154.1927 310.9894 -67.8692 -32.5114 311424.3292 25.2015 25.9623 LDB: ============= START OF LOAD BALANCING ============== 27859.9 LDB: ============== END OF LOAD BALANCING =============== 27859.9 LDB: =============== DONE WITH MIGRATION ================ 27859.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27860.3 LDB: Largest compute 280 load 0.037509 is 12.5% of average load 0.300032 LDB: Average compute 0.011310 is 3.8% of average load 0.300032 LDB: TIME 27860.3 LOAD: AVG 0.300032 MAX 0.322579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27860.3 LOAD: AVG 0.300032 MAX 0.322579 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27860.3 LOAD: AVG 0.300032 MAX 0.316845 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27860.3 LDB: =============== DONE WITH MIGRATION ================ 27860.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44271000 -232.017 181.275 -65.9993 181.275 -1032.9 -348.94 -65.9993 -348.94 -726.98 GPRESSURE: 44271000 -184.818 19.4961 -47.3474 45.791 -996.953 -158.02 -108.436 -453.551 -809.992 PRESSAVG: 44271000 10.9453 16.2252 21.5015 16.2252 -24.1169 23.6541 21.5015 23.6541 6.40631 GPRESSAVG: 44271000 11.3471 13.8465 18.6919 16.085 -23.6953 24.3989 22.2913 24.9524 6.5059 TIMING: 44271000 CPU: 27858.9, 0.00900034/step Wall: 27858.9, 0.00900034/step, 14.323 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44271000 1883.5457 10315.0387 6821.9332 71.9163 -67746.6776 -718.7639 0.0000 0.0000 22070.4488 -27302.5589 311.8887 -49373.0077 -27127.0868 309.4144 -663.9657 -663.9210 312820.5108 -2.2551 -1.9475 PRESSURE: 44271500 -90.3349 -151.579 -24.5264 -151.579 332.208 -129.69 -24.5264 -129.69 447.757 GPRESSURE: 44271500 -73.5324 -38.3825 -66.087 -193.916 330.812 -24.3607 47.2428 -119.93 485.328 PRESSAVG: 44271500 -14.47 26.4274 72.2761 26.4274 45.4915 -8.31477 72.2761 -8.31477 -11.5029 GPRESSAVG: 44271500 -15.3662 25.1708 71.5659 28.9554 46.7549 -8.08323 72.0117 -8.20892 -9.24541 TIMING: 44271500 CPU: 27863.4, 0.0090015/step Wall: 27863.4, 0.0090015/step, 14.3236 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44271500 1850.1678 10407.0756 6861.0791 68.8701 -67917.2531 -435.4708 0.0000 0.0000 21884.4297 -27281.1015 309.2599 -49165.5313 -27109.1891 310.2384 229.8769 247.5356 311897.7634 6.5062 7.3811 PRESSURE: 44272000 -438.581 70.6482 -62.4157 70.6482 40.045 85.4955 -62.4157 85.4955 144.521 GPRESSURE: 44272000 -295.137 18.1872 248.307 -30.3311 1.93661 117.153 3.67422 188.838 120.905 PRESSAVG: 44272000 32.0801 11.7266 36.387 11.7266 -52.9164 -2.70504 36.387 -2.70504 32.6643 GPRESSAVG: 44272000 31.2593 10.5412 38.0988 11.2559 -51.2811 -3.2926 37.0441 -3.91918 33.106 TIMING: 44272000 CPU: 27867.9, 0.00897441/step Wall: 27867.9, 0.00897441/step, 14.2793 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44272000 1888.8263 10339.5523 6856.5417 89.7655 -67589.4500 -598.8617 0.0000 0.0000 22068.4533 -26945.1725 311.8605 -49013.6258 -26767.1899 310.9951 -84.6716 -57.4318 312075.4320 3.9426 4.3614 PRESSURE: 44272500 238.73 -77.091 2.34589 -77.091 251.59 -353.305 2.34589 -353.305 293.718 GPRESSURE: 44272500 367.443 -57.8859 -81.7209 -62.3885 108.191 -136.652 55.8806 -254.651 411.165 PRESSAVG: 44272500 28.5685 4.06447 7.47538 4.06447 -21.0162 -9.42223 7.47538 -9.42223 1.81358 GPRESSAVG: 44272500 27.3142 6.32721 4.99678 3.74823 -23.1657 -8.57366 6.04056 -8.67985 2.39397 TIMING: 44272500 CPU: 27872.4, 0.00906543/step Wall: 27872.4, 0.00906543/step, 14.4228 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44272500 1828.3548 10341.6983 6821.1169 76.5079 -67925.9207 -565.2552 0.0000 0.0000 21836.5907 -27586.9073 308.5839 -49423.4980 -27420.1755 310.2413 261.3461 295.5998 311276.1552 3.1219 2.1809 LDB: ============= START OF LOAD BALANCING ============== 27874.4 LDB: ============== END OF LOAD BALANCING =============== 27874.4 LDB: =============== DONE WITH MIGRATION ================ 27874.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27874.7 LDB: Largest compute 114 load 0.037452 is 12.5% of average load 0.300730 LDB: Average compute 0.011366 is 3.8% of average load 0.300730 LDB: TIME 27874.7 LOAD: AVG 0.30073 MAX 0.326471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27874.7 LOAD: AVG 0.30073 MAX 0.326471 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27874.7 LOAD: AVG 0.30073 MAX 0.318717 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27874.7 LDB: =============== DONE WITH MIGRATION ================ 27874.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44273000 -329.204 -66.9457 311.482 -66.9457 -21.9512 249.452 311.482 249.452 -24.7696 GPRESSURE: 44273000 -142.646 -137.001 325.724 -201.344 -89.9806 403.603 167.535 287.865 -38.4672 PRESSAVG: 44273000 -67.9112 -29.1534 72.61 -29.1534 29.0781 11.6744 72.61 11.6744 -6.76771 GPRESSAVG: 44273000 -67.7982 -30.098 74.6739 -26.8574 29.9924 12.2891 73.5548 10.7604 -7.01877 TIMING: 44273000 CPU: 27876.9, 0.00891224/step Wall: 27876.9, 0.00891224/step, 14.1779 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44273000 1807.5539 10320.7762 6790.8531 86.1302 -67899.7545 -696.7566 0.0000 0.0000 21925.0679 -27666.1298 309.8342 -49591.1977 -27497.3160 308.0005 -125.3084 -90.3645 310126.1249 -15.2003 -14.9415 PRESSURE: 44273500 1.95108 179.88 313.55 179.88 -381.181 227.441 313.55 227.441 -103.165 GPRESSURE: 44273500 -136.539 188.61 182.362 14.8339 -265.783 216.959 295.892 219.048 -65.5672 PRESSAVG: 44273500 -5.8227 -19.2642 -9.50427 -19.2642 -9.34443 57.3663 -9.50427 57.3663 20.8198 GPRESSAVG: 44273500 -7.19448 -19.1504 -11.7291 -18.3371 -10.5571 56.3405 -11.2032 56.5111 19.7764 TIMING: 44273500 CPU: 27881.3, 0.00888366/step Wall: 27881.3, 0.00888366/step, 14.1312 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44273500 1905.5193 10294.6344 6843.4186 79.1839 -67885.6303 -590.6993 0.0000 0.0000 21850.1466 -27503.4267 308.7755 -49353.5733 -27333.1788 308.3688 -160.7985 -155.9631 312556.0624 1.8842 0.6750 PRESSURE: 44274000 292.053 260.121 378.141 260.121 21.2523 33.0694 378.141 33.0694 -67.8311 GPRESSURE: 44274000 185.304 320.229 391.853 113.547 94.8638 -27.5164 244.68 -77.2122 8.98842 PRESSAVG: 44274000 108.297 20.5916 -2.37539 20.5916 -42.6274 -51.3946 -2.37539 -51.3946 -12.6001 GPRESSAVG: 44274000 110.83 20.5522 -2.31149 19.7628 -43.7912 -51.0297 -0.738439 -51.5523 -14.8194 TIMING: 44274000 CPU: 27885.8, 0.00893407/step Wall: 27885.8, 0.00893407/step, 14.2101 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44274000 1837.1830 10414.2848 6819.2738 79.3218 -68126.1906 -395.4672 0.0000 0.0000 22074.9274 -27296.6671 311.9519 -49371.5945 -27120.7997 310.0603 81.8249 96.3855 310872.8560 17.6899 17.4066 LDB: ============= START OF LOAD BALANCING ============== 27888.6 LDB: ============== END OF LOAD BALANCING =============== 27888.6 LDB: =============== DONE WITH MIGRATION ================ 27888.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27889 LDB: Largest compute 114 load 0.037777 is 12.6% of average load 0.300327 LDB: Average compute 0.011343 is 3.8% of average load 0.300327 LDB: TIME 27889 LOAD: AVG 0.300327 MAX 0.320956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27889 LOAD: AVG 0.300327 MAX 0.320956 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27889 LOAD: AVG 0.300327 MAX 0.318252 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27889 LDB: =============== DONE WITH MIGRATION ================ 27889 Info: useSync: 1 useProxySync: 0 PRESSURE: 44274500 -0.551504 26.791 191.83 26.791 -288.59 466.003 191.83 466.003 -615.925 GPRESSURE: 44274500 -71.1288 -59.4568 183.322 44.8987 -311.074 493.206 85.4795 400.193 -529.873 PRESSAVG: 44274500 62.0606 0.964254 28.002 0.964254 -65.7744 -26.7691 28.002 -26.7691 -14.869 GPRESSAVG: 44274500 61.9133 -0.80273 29.0007 2.90854 -64.0686 -25.403 26.6305 -25.2152 -15.3567 TIMING: 44274500 CPU: 27890.2, 0.00891916/step Wall: 27890.2, 0.00891916/step, 14.1852 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44274500 1888.0775 10401.8650 6870.7430 91.1270 -67984.1691 -497.0196 0.0000 0.0000 21811.3093 -27418.0670 308.2266 -49229.3762 -27241.1029 309.7651 -301.6888 -304.0253 311718.3361 -6.1943 -5.8373 PRESSURE: 44275000 229.325 -102.57 -58.9525 -102.57 -57.2762 -300.984 -58.9525 -300.984 -555.572 GPRESSURE: 44275000 278.542 53.2186 -91.2702 -177.181 -154.444 -259.673 -71.6756 -116.312 -470.209 PRESSAVG: 44275000 17.2308 -41.0224 5.72428 -41.0224 -68.8747 -51.7041 5.72428 -51.7041 -4.21712 GPRESSAVG: 44275000 16.9534 -38.9958 5.94715 -40.6614 -69.7787 -52.0615 5.15856 -49.3357 -3.53252 TIMING: 44275000 CPU: 27894.7, 0.00886638/step Wall: 27894.7, 0.00886638/step, 14.1 hours remaining, 3732.339844 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: 44275000 1868.4311 10376.5933 6828.4699 78.0031 -67853.6867 -582.7899 0.0000 0.0000 22053.5220 -27231.4572 311.6495 -49284.9792 -27056.0105 310.2798 -127.8408 -115.3703 312586.5332 -18.6204 -18.7860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44275000 WRITING COORDINATES TO DCD FILE AT STEP 44275000 WRITING COORDINATES TO RESTART FILE AT STEP 44275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44275500 -106.125 312.153 -172.404 312.153 -393.3 203.201 -172.404 203.201 269.173 GPRESSURE: 44275500 -15.4428 178.227 -189.807 135.472 -440.09 192.56 -33.396 326.774 315.26 PRESSAVG: 44275500 35.6882 -47.9173 -6.65802 -47.9173 -10.4036 -38.6749 -6.65802 -38.6749 -17.0117 GPRESSAVG: 44275500 34.8538 -49.9163 -8.3807 -47.8004 -8.5712 -37.6612 -4.41275 -39.8215 -17.0285 TIMING: 44275500 CPU: 27899.1, 0.00889554/step Wall: 27899.1, 0.00889554/step, 14.1451 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44275500 1823.6541 10341.2716 6894.0871 83.8019 -67835.4704 -598.0044 0.0000 0.0000 22034.4130 -27256.2470 311.3794 -49290.6601 -27077.6046 310.3082 -76.7506 -46.7578 311747.2895 2.7576 3.0847 LDB: ============= START OF LOAD BALANCING ============== 27902.9 LDB: ============== END OF LOAD BALANCING =============== 27902.9 LDB: =============== DONE WITH MIGRATION ================ 27902.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27903.2 LDB: Largest compute 280 load 0.038928 is 13.0% of average load 0.300424 LDB: Average compute 0.011315 is 3.8% of average load 0.300424 LDB: TIME 27903.2 LOAD: AVG 0.300424 MAX 0.323187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27903.2 LOAD: AVG 0.300424 MAX 0.323187 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27903.2 LOAD: AVG 0.300424 MAX 0.318172 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27903.2 LDB: =============== DONE WITH MIGRATION ================ 27903.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44276000 -169.132 155.142 -387.411 155.142 64.0617 -360.567 -387.411 -360.567 -64.346 GPRESSURE: 44276000 -317.141 108.254 -360.068 108.524 82.0026 -228.121 -486.68 -196.073 93.3354 PRESSAVG: 44276000 36.4185 -17.8882 35.3947 -17.8882 -36.8172 -69.9831 35.3947 -69.9831 21.4467 GPRESSAVG: 44276000 35.3489 -19.1273 34.1056 -16.2671 -37.3682 -68.1844 37.0996 -69.4286 23.9539 TIMING: 44276000 CPU: 27903.6, 0.00896384/step Wall: 27903.6, 0.00896385/step, 14.2525 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44276000 1878.5888 10456.4202 6870.6283 79.2144 -68006.6546 -464.6252 0.0000 0.0000 21881.5645 -27304.8636 309.2194 -49186.4281 -27138.6246 310.0371 -56.4721 -47.2678 311407.5883 7.0160 7.3115 PRESSURE: 44276500 181.786 -804.868 239.092 -804.868 279.649 119.149 239.092 119.149 510.335 GPRESSURE: 44276500 257.852 -492.829 -41.0927 -706.142 288.749 -91.6038 179.965 -78.1805 555.806 PRESSAVG: 44276500 -24.1094 2.3429 -50.1196 2.3429 -28.456 -41.1844 -50.1196 -41.1844 -0.219411 GPRESSAVG: 44276500 -25.6 4.77387 -48.6225 1.87745 -27.5175 -42.7973 -48.057 -43.4263 0.652769 TIMING: 44276500 CPU: 27908.1, 0.00892524/step Wall: 27908.1, 0.00892524/step, 14.1899 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44276500 1892.6769 10324.6249 6894.1497 82.5842 -68247.9873 -374.5170 0.0000 0.0000 22043.9573 -27384.5112 311.5143 -49428.4685 -27206.3316 309.8605 323.9231 367.4688 310611.8841 -17.5949 -17.4882 PRESSURE: 44277000 -536.755 -17.9845 290.784 -17.9845 -415.542 -300.549 290.784 -300.549 -64.7361 GPRESSURE: 44277000 -626.805 -169.876 291.29 113.317 -239.02 -318.959 293.742 -345.19 -146.597 PRESSAVG: 44277000 -39.1286 -27.5 14.5991 -27.5 34.6967 -28.3895 14.5991 -28.3895 -17.7352 GPRESSAVG: 44277000 -38.3339 -27.6967 15.9105 -28.044 35.3905 -26.8415 14.0373 -28.8197 -19.0717 TIMING: 44277000 CPU: 27912.5, 0.0089433/step Wall: 27912.5, 0.0089433/step, 14.2174 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44277000 1901.1353 10427.8137 6848.7827 82.0937 -68054.3442 -691.4856 0.0000 0.0000 21946.1602 -27539.8442 310.1323 -49486.0044 -27372.2876 309.6987 -339.0111 -337.4741 309973.8675 -7.3890 -7.3383 LDB: ============= START OF LOAD BALANCING ============== 27917.2 LDB: ============== END OF LOAD BALANCING =============== 27917.2 LDB: =============== DONE WITH MIGRATION ================ 27917.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27917.5 LDB: Largest compute 280 load 0.042506 is 14.1% of average load 0.300762 LDB: Average compute 0.011344 is 3.8% of average load 0.300762 LDB: TIME 27917.5 LOAD: AVG 0.300762 MAX 0.324806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27917.5 LOAD: AVG 0.300762 MAX 0.324806 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27917.5 LOAD: AVG 0.300762 MAX 0.318681 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27917.5 LDB: =============== DONE WITH MIGRATION ================ 27917.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44277500 -305.715 -60.8823 -149.136 -60.8823 -77.7858 -192.055 -149.136 -192.055 -472.632 GPRESSURE: 44277500 -323.258 -126.888 -185.226 65.3101 -105.948 -207.821 -114.16 -301.273 -358.698 PRESSAVG: 44277500 2.29827 -14.6164 -4.69796 -14.6164 -5.66217 -40.2301 -4.69796 -40.2301 50.2303 GPRESSAVG: 44277500 3.33175 -14.1826 -4.67956 -13.8417 -7.2761 -41.7094 -5.50144 -39.85 50.2606 TIMING: 44277500 CPU: 27917, 0.0089574/step Wall: 27917, 0.0089574/step, 14.2385 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44277500 1839.3738 10437.8795 6873.4070 81.1550 -67919.0314 -609.3826 0.0000 0.0000 21952.0691 -27344.5295 310.2158 -49296.5985 -27186.2775 309.8152 -285.3778 -262.6347 310862.1358 15.6221 15.4388 PRESSURE: 44278000 -647.822 -129.221 -186.323 -129.221 105.036 -13.4589 -186.323 -13.4589 444.417 GPRESSURE: 44278000 -679.307 -172.958 -286.475 -208.909 251.767 -187.688 -293.298 93.3073 371.585 PRESSAVG: 44278000 -18.6856 -63.2663 57.291 -63.2663 19.7641 2.22976 57.291 2.22976 -21.7855 GPRESSAVG: 44278000 -18.2045 -63.8991 57.4201 -64.4103 20.4854 -0.108813 56.6834 5.54069 -20.5502 TIMING: 44278000 CPU: 27921.5, 0.0089217/step Wall: 27921.5, 0.0089217/step, 14.1805 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44278000 1830.2848 10271.6552 6820.3188 79.2655 -67669.9156 -734.2687 0.0000 0.0000 22158.1382 -27244.5218 313.1278 -49402.6600 -27055.3069 310.1408 -32.7898 -18.6517 310752.2421 -6.9023 -6.0898 PRESSURE: 44278500 62.5363 -18.4748 446.84 -18.4748 29.151 256.643 446.84 256.643 291.415 GPRESSURE: 44278500 15.3326 -164.583 620.216 -112.429 149.368 173.074 511.604 267.964 242.345 PRESSAVG: 44278500 2.27649 -40.8249 63.9955 -40.8249 -20.4267 27.4012 63.9955 27.4012 18.1617 GPRESSAVG: 44278500 2.23817 -37.4637 64.9662 -41.4212 -20.1862 28.0339 64.892 26.678 18.6269 TIMING: 44278500 CPU: 27925.9, 0.0089655/step Wall: 27925.9, 0.0089655/step, 14.2489 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44278500 1850.7907 10332.0590 6812.6516 72.3354 -67699.3764 -658.8077 0.0000 0.0000 21986.1164 -27304.2311 310.6969 -49290.3474 -27125.4759 310.4143 127.7007 135.6817 310492.8328 0.0038 0.2263 LDB: ============= START OF LOAD BALANCING ============== 27931.5 LDB: ============== END OF LOAD BALANCING =============== 27931.5 LDB: =============== DONE WITH MIGRATION ================ 27931.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27931.8 LDB: Largest compute 2501 load 0.037901 is 12.6% of average load 0.300863 LDB: Average compute 0.011344 is 3.8% of average load 0.300863 LDB: TIME 27931.8 LOAD: AVG 0.300863 MAX 0.32675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27931.8 LOAD: AVG 0.300863 MAX 0.32675 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27931.8 LOAD: AVG 0.300863 MAX 0.318783 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27931.8 LDB: =============== DONE WITH MIGRATION ================ 27931.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44279000 -265.039 194.829 98.7109 194.829 -544.812 24.9621 98.7109 24.9621 -506.449 GPRESSURE: 44279000 -276.752 15.7784 199.91 213.993 -356.111 27.2025 -28.469 -144.167 -563.586 PRESSAVG: 44279000 5.72555 -59.2324 84.3716 -59.2324 -9.91684 56.0974 84.3716 56.0974 1.16629 GPRESSAVG: 44279000 6.20489 -62.513 83.55 -60.0751 -10.1877 57.3705 82.8184 54.8367 1.64695 TIMING: 44279000 CPU: 27930.4, 0.00896309/step Wall: 27930.4, 0.00896309/step, 14.2438 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44279000 1929.2667 10349.7258 6876.8153 78.6950 -67949.5538 -455.0857 0.0000 0.0000 22040.4382 -27129.6985 311.4646 -49170.1368 -26964.6425 310.5450 -438.7667 -398.8166 311785.0861 -1.0083 -0.7786 PRESSURE: 44279500 -30.2689 -49.7694 -219.704 -49.7694 -569.353 -41.2945 -219.704 -41.2945 -262.713 GPRESSURE: 44279500 -95.4081 -164.46 -1.71814 36.8937 -441.581 -56.7354 -332.617 -15.2147 -245.724 PRESSAVG: 44279500 6.41573 -22.0126 9.24121 -22.0126 -27.7982 33.8266 9.24121 33.8266 -29.5705 GPRESSAVG: 44279500 4.35615 -20.7867 11.4308 -21.7544 -27.0133 30.3787 9.0902 35.4749 -30.1225 TIMING: 44279500 CPU: 27934.9, 0.00891857/step Wall: 27934.9, 0.00891857/step, 14.1718 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44279500 1908.4402 10390.9464 6818.7456 71.0445 -67616.3265 -776.4711 0.0000 0.0000 21961.9792 -27241.6419 310.3558 -49203.6211 -27069.0460 311.1846 -287.4450 -260.9045 310715.4660 -16.9843 -17.5932 PRESSURE: 44280000 -316.691 -313.035 -243.459 -313.035 -67.1578 -281.458 -243.459 -281.458 -95.552 GPRESSURE: 44280000 -229.556 -287.28 -285.982 -51.9953 -64.0067 -235.429 -154.4 -253.074 -125.922 PRESSAVG: 44280000 33.4207 27.5986 25.5715 27.5986 -29.4638 13.8335 25.5715 13.8335 5.01001 GPRESSAVG: 44280000 33.1542 27.5799 23.252 28.5025 -31.9651 12.835 25.8394 11.9075 4.03424 TIMING: 44280000 CPU: 27939.4, 0.00901955/step Wall: 27939.4, 0.00901955/step, 14.3311 hours remaining, 3732.339844 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: 44280000 1811.2633 10320.5440 6832.1027 77.6902 -67645.2514 -668.0224 0.0000 0.0000 22202.0673 -27069.6063 313.7486 -49271.6736 -26896.8349 311.6879 -159.8003 -139.8282 312480.1744 2.9890 1.7411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44280000 WRITING COORDINATES TO DCD FILE AT STEP 44280000 WRITING COORDINATES TO RESTART FILE AT STEP 44280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44280500 615.043 110.584 -181.745 110.584 117.942 132.074 -181.745 132.074 386.689 GPRESSURE: 44280500 538.936 96.5293 -72.198 -47.2166 75.1539 59.6518 -201.54 37.0816 527.981 PRESSAVG: 44280500 -22.4294 20.6095 26.0058 20.6095 -15.5381 -32.9057 26.0058 -32.9057 -9.93343 GPRESSAVG: 44280500 -23.4497 20.1815 26.1386 21.459 -17.2046 -33.9413 25.6056 -33.1416 -8.58231 TIMING: 44280500 CPU: 27943.9, 0.0090267/step Wall: 27943.9, 0.0090267/step, 14.3412 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44280500 1831.6248 10379.3587 6777.5193 76.1569 -67783.3575 -571.9659 0.0000 0.0000 21982.7130 -27307.9507 310.6488 -49290.6636 -27139.3331 310.8688 373.2249 380.6902 311553.9974 -15.9670 -16.4122 LDB: ============= START OF LOAD BALANCING ============== 27945.9 LDB: ============== END OF LOAD BALANCING =============== 27945.9 LDB: =============== DONE WITH MIGRATION ================ 27945.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27946.2 LDB: Largest compute 2493 load 0.036627 is 12.2% of average load 0.301369 LDB: Average compute 0.011353 is 3.8% of average load 0.301369 LDB: TIME 27946.2 LOAD: AVG 0.301369 MAX 0.329469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27946.2 LOAD: AVG 0.301369 MAX 0.329469 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27946.2 LOAD: AVG 0.301369 MAX 0.319369 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27946.2 LDB: =============== DONE WITH MIGRATION ================ 27946.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44281000 334.853 23.7276 -36.9738 23.7276 -337.217 410.967 -36.9738 410.967 324.066 GPRESSURE: 44281000 206.788 -5.66212 17.3558 -113.104 -231.24 249.791 -103.153 324.452 417.88 PRESSAVG: 44281000 49.1555 -29.3271 34.7767 -29.3271 -18.3611 22.7428 34.7767 22.7428 6.28135 GPRESSAVG: 44281000 49.7896 -29.4435 34.0812 -29.3448 -17.8779 22.328 36.1171 22.632 5.39392 TIMING: 44281000 CPU: 27948.4, 0.00899733/step Wall: 27948.4, 0.00899733/step, 14.2933 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44281000 1901.7837 10442.2517 6813.4091 76.6845 -67547.2433 -657.5572 0.0000 0.0000 21953.7839 -27016.8877 310.2400 -48970.6716 -26849.9340 310.8672 107.2340 131.1428 311465.4234 12.3586 12.4352 PRESSURE: 44281500 -199.721 -243.286 234.25 -243.286 -450.295 197.856 234.25 197.856 180.231 GPRESSURE: 44281500 -239.528 -156.693 212.658 -100.089 -337.971 256.586 83.6575 121.749 248.22 PRESSAVG: 44281500 62.1638 39.4792 -26.2691 39.4792 -38.513 -15.3449 -26.2691 -15.3449 -17.9025 GPRESSAVG: 44281500 61.8148 38.5361 -25.7012 39.9947 -39.2095 -12.8114 -25.2278 -17.0419 -18.2397 TIMING: 44281500 CPU: 27952.9, 0.00891301/step Wall: 27952.9, 0.00891301/step, 14.1581 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44281500 1858.7521 10312.1065 6824.1162 86.4772 -67549.9963 -544.7627 0.0000 0.0000 22003.6674 -27009.6394 310.9449 -49013.3069 -26836.9767 311.7726 -156.5948 -109.7597 312776.7173 1.9161 1.4552 PRESSURE: 44282000 -391.328 -57.4346 -98.9073 -57.4346 -501.753 -135.366 -98.9073 -135.366 369.79 GPRESSURE: 44282000 -371.244 25.6884 -182.804 -46.5316 -408.069 -114.36 -205.744 -180.475 251.368 PRESSAVG: 44282000 -8.76601 -9.64252 30.6074 -9.64252 -59.7992 52.5303 30.6074 52.5303 -8.80867 GPRESSAVG: 44282000 -7.54378 -8.88314 29.4761 -9.68165 -61.4737 50.5208 29.6769 53.7819 -9.04546 TIMING: 44282000 CPU: 27957.3, 0.00893484/step Wall: 27957.3, 0.00893484/step, 14.1915 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44282000 1849.3640 10388.8288 6829.3782 70.5320 -67572.8178 -556.8115 0.0000 0.0000 21866.5942 -27124.9321 309.0079 -48991.5263 -26946.4517 311.4199 -174.4306 -175.9817 313063.7072 -25.7913 -26.0210 LDB: ============= START OF LOAD BALANCING ============== 27960.2 LDB: ============== END OF LOAD BALANCING =============== 27960.2 LDB: =============== DONE WITH MIGRATION ================ 27960.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27960.5 LDB: Largest compute 280 load 0.037174 is 12.4% of average load 0.300494 LDB: Average compute 0.011294 is 3.8% of average load 0.300494 LDB: TIME 27960.5 LOAD: AVG 0.300494 MAX 0.330472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27960.6 LOAD: AVG 0.300494 MAX 0.330472 PROXIES: TOTAL 1098 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27960.6 LOAD: AVG 0.300494 MAX 0.318479 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27960.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 27960.6 PRESSURE: 44282500 -354.673 306.548 -194.419 306.548 -358.67 359.082 -194.419 359.082 -251.694 GPRESSURE: 44282500 -171.435 244.407 -133.215 275.895 -239.381 242.143 26.6346 383.3 -470.977 PRESSAVG: 44282500 -15.6743 5.92409 -29.9894 5.92409 -19.8072 32.0909 -29.9894 32.0909 12.0779 GPRESSAVG: 44282500 -15.6118 6.27941 -30.3372 2.8667 -20.6034 34.4146 -29.9755 31.1503 10.2254 TIMING: 44282500 CPU: 27961.8, 0.00894794/step Wall: 27961.8, 0.00894794/step, 14.2111 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44282500 1948.9101 10411.2674 6733.4851 82.6351 -67962.1048 -370.3333 0.0000 0.0000 22073.2133 -27082.9270 311.9277 -49156.1403 -26910.7849 309.8713 -321.6788 -293.9311 310244.8957 -7.8012 -8.6632 PRESSURE: 44283000 66.279 111.173 291.66 111.173 -94.761 -149.503 291.66 -149.503 275.7 GPRESSURE: 44283000 166.743 55.4443 255.624 22.3619 -90.2052 -83.2057 182.872 33.1686 277.051 PRESSAVG: 44283000 63.5342 -60.3577 -25.3903 -60.3577 10.9088 7.42282 -25.3903 7.42282 6.79702 GPRESSAVG: 44283000 60.4766 -57.6726 -26.6517 -62.2529 11.5905 5.48827 -26.4649 8.85648 6.59477 TIMING: 44283000 CPU: 27966.3, 0.00896005/step Wall: 27966.3, 0.00896005/step, 14.2291 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44283000 1792.0226 10422.7980 6863.2573 76.2305 -67783.9181 -545.8254 0.0000 0.0000 21800.3561 -27375.0790 308.0718 -49175.4351 -27206.6194 310.2016 82.4059 117.8630 310157.0165 27.0800 26.2206 PRESSURE: 44283500 -634.077 301.885 -34.4158 301.885 -157.988 -91.1557 -34.4158 -91.1557 -420.229 GPRESSURE: 44283500 -591.179 245.935 47.9276 291.231 -203.266 -69.7978 52.9949 -165.526 -405.872 PRESSAVG: 44283500 71.0277 -60.2415 -96.6195 -60.2415 -14.5652 11.587 -96.6195 11.587 -7.08239 GPRESSAVG: 44283500 70.811 -61.7083 -95.0046 -59.773 -14.1636 11.6112 -97.8152 9.70906 -6.30165 TIMING: 44283500 CPU: 27970.8, 0.00895485/step Wall: 27970.8, 0.00895485/step, 14.2196 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44283500 1883.6844 10343.2897 6831.9539 95.2718 -67757.9060 -735.0971 0.0000 0.0000 22094.3515 -27244.4517 312.2264 -49338.8033 -27059.7356 310.3015 -404.0978 -400.1054 311345.5777 16.4600 16.7819 LDB: ============= START OF LOAD BALANCING ============== 27974.5 LDB: ============== END OF LOAD BALANCING =============== 27974.5 LDB: =============== DONE WITH MIGRATION ================ 27974.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27974.9 LDB: Largest compute 280 load 0.038029 is 12.7% of average load 0.300505 LDB: Average compute 0.011340 is 3.8% of average load 0.300505 LDB: TIME 27974.9 LOAD: AVG 0.300505 MAX 0.329044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27974.9 LOAD: AVG 0.300505 MAX 0.329044 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27974.9 LOAD: AVG 0.300505 MAX 0.318389 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27974.9 LDB: =============== DONE WITH MIGRATION ================ 27974.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44284000 -178.244 -313.78 -449.58 -313.78 620.598 -106.82 -449.58 -106.82 111.357 GPRESSURE: 44284000 -47.1539 -156.361 -171.572 -211.418 613.379 -15.251 -678.032 -66.2174 -25.5646 PRESSAVG: 44284000 -2.50643 10.507 14.0153 10.507 56.0381 1.53254 14.0153 1.53254 -11.4205 GPRESSAVG: 44284000 -2.97208 10.4696 14.9418 11.2027 55.544 -1.11088 13.5545 2.77556 -10.9259 TIMING: 44284000 CPU: 27975.3, 0.00902589/step Wall: 27975.3, 0.00902589/step, 14.3311 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44284000 1851.0021 10428.1805 6830.5817 83.0827 -67690.6190 -621.6226 0.0000 0.0000 22083.2214 -27036.1731 312.0692 -49119.3945 -26860.9271 310.5461 184.5704 180.2201 311505.8706 14.0371 13.8820 PRESSURE: 44284500 -179.25 -245.119 -173.733 -245.119 -382.738 60.8176 -173.733 60.8176 -275.829 GPRESSURE: 44284500 -391.879 38.1297 -199.735 -352.995 -144.214 119.627 -231.565 8.18579 -210.299 PRESSAVG: 44284500 13.5149 -7.02667 -69.8346 -7.02667 11.1327 -12.6652 -69.8346 -12.6652 -10.3242 GPRESSAVG: 44284500 12.4113 -8.2938 -70.9907 -6.28213 11.4605 -11.9948 -68.6261 -12.2063 -9.04632 TIMING: 44284500 CPU: 27979.8, 0.00901563/step Wall: 27979.8, 0.00901563/step, 14.3136 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44284500 1833.9097 10410.8186 6866.1840 96.5862 -67938.6933 -502.9553 0.0000 0.0000 21978.9190 -27255.2311 310.5952 -49234.1501 -27088.1339 310.9385 -279.2724 -248.7972 311024.9728 4.7745 4.9418 PRESSURE: 44285000 288.522 104.114 -32.3919 104.114 210.638 486.846 -32.3919 486.846 486.671 GPRESSURE: 44285000 324.153 231.553 43.7877 -31.019 174.754 289.674 -199.525 344.97 620.654 PRESSAVG: 44285000 -0.482554 -53.06 23.6622 -53.06 19.2408 51.8111 23.6622 51.8111 6.93799 GPRESSAVG: 44285000 0.486052 -50.9074 24.1935 -53.4788 18.8521 52.9546 22.0888 49.823 5.39999 TIMING: 44285000 CPU: 27984.3, 0.00903697/step Wall: 27984.3, 0.00903697/step, 14.3462 hours remaining, 3732.339844 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: 44285000 1870.8963 10439.2208 6865.8966 94.7527 -67771.2094 -686.2247 0.0000 0.0000 21981.4776 -27205.1901 310.6314 -49186.6677 -27033.2240 309.8179 328.6106 373.1871 309544.6051 8.5654 8.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44285000 WRITING COORDINATES TO DCD FILE AT STEP 44285000 WRITING COORDINATES TO RESTART FILE AT STEP 44285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44285000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 27989 LDB: ============== END OF LOAD BALANCING =============== 27989 LDB: =============== DONE WITH MIGRATION ================ 27989 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 27989.4 LDB: Largest compute 2492 load 0.037406 is 12.4% of average load 0.301210 LDB: Average compute 0.011365 is 3.8% of average load 0.301210 LDB: TIME 27989.4 LOAD: AVG 0.30121 MAX 0.328398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 27989.4 LOAD: AVG 0.30121 MAX 0.328398 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 27989.4 LOAD: AVG 0.30121 MAX 0.317029 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 27989.4 LDB: =============== DONE WITH MIGRATION ================ 27989.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44285500 915.9 -241.556 -33.9657 -241.556 304.229 -238.988 -33.9657 -238.988 162.557 GPRESSURE: 44285500 857.738 -127.648 -54.5854 -77.7271 345.016 -106.768 -6.97428 -202.124 254.503 PRESSAVG: 44285500 80.0346 -88.3958 -3.04821 -88.3958 -47.521 10.7918 -3.04821 10.7918 -2.68998 GPRESSAVG: 44285500 78.5347 -90.5609 -2.56238 -88.5232 -46.6517 9.75721 -1.94776 14.2607 -2.19084 TIMING: 44285500 CPU: 27988.9, 0.00915893/step Wall: 27988.9, 0.00915893/step, 14.5385 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44285500 1898.3776 10484.0428 6834.8661 76.3749 -67598.5623 -710.0765 0.0000 0.0000 22227.0110 -26787.9663 314.1011 -49014.9773 -26628.0999 311.3383 460.8951 485.7522 309701.7082 9.9412 9.8974 PRESSURE: 44286000 -462.386 410.686 345.4 410.686 47.3791 467.949 345.4 467.949 89.3261 GPRESSURE: 44286000 -451.977 415.874 323.77 420.49 -7.17384 141.52 211.267 706.152 145.839 PRESSAVG: 44286000 45.2327 -24.7156 65.6709 -24.7156 -38.7371 29.228 65.6709 29.228 14.2792 GPRESSAVG: 44286000 46.9229 -23.6889 64.6954 -26.522 -39.9786 29.856 66.6628 29.2584 15.0649 TIMING: 44286000 CPU: 27993.4, 0.0089787/step Wall: 27993.4, 0.00897871/step, 14.2512 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44286000 1883.0996 10420.7477 6835.4061 82.1710 -67326.4703 -905.4255 0.0000 0.0000 21886.5550 -27123.9163 309.2900 -49010.4713 -26943.3766 312.3116 -108.5601 -104.4373 309701.9368 6.9249 7.3364 PRESSURE: 44286500 -285.346 -0.63559 -155.276 -0.63559 -87.0132 -33.0522 -155.276 -33.0522 -529.116 GPRESSURE: 44286500 -344.8 69.0805 -176.083 20.2697 5.65946 54.9589 -84.815 -121.33 -437.418 PRESSAVG: 44286500 76.7686 -34.9325 -9.85859 -34.9325 1.06281 -24.4362 -9.85859 -24.4362 -3.40062 GPRESSAVG: 44286500 76.7982 -35.3529 -8.39223 -33.9535 1.09083 -25.0983 -9.01073 -25.5769 -3.60807 TIMING: 44286500 CPU: 27997.8, 0.00893729/step Wall: 27997.8, 0.00893729/step, 14.1842 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44286500 1868.4339 10501.3441 6810.1099 80.4095 -67294.2421 -965.0696 0.0000 0.0000 21828.6535 -27170.3609 308.4717 -48999.0144 -27009.9376 310.7348 -300.4915 -258.8527 310707.5871 24.8103 24.7603 LDB: ============= START OF LOAD BALANCING ============== 28003.4 LDB: ============== END OF LOAD BALANCING =============== 28003.4 LDB: =============== DONE WITH MIGRATION ================ 28003.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28003.7 LDB: Largest compute 2597 load 0.037088 is 12.3% of average load 0.301891 LDB: Average compute 0.011335 is 3.8% of average load 0.301891 LDB: TIME 28003.7 LOAD: AVG 0.301891 MAX 0.326369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28003.7 LOAD: AVG 0.301891 MAX 0.326369 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28003.7 LOAD: AVG 0.301891 MAX 0.318769 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28003.7 LDB: =============== DONE WITH MIGRATION ================ 28003.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44287000 165.938 -24.7298 84.1562 -24.7298 -412.733 -34.7899 84.1562 -34.7899 176.237 GPRESSURE: 44287000 270.609 31.762 142.894 -53.5709 -335.291 -199.672 91.8473 37.478 81.2741 PRESSAVG: 44287000 6.06856 1.6002 -13.4542 1.6002 -39.2453 -8.16329 -13.4542 -8.16329 9.0727 GPRESSAVG: 44287000 4.27392 0.631446 -14.5606 2.66126 -38.6206 -6.50259 -15.5586 -6.28926 8.55931 TIMING: 44287000 CPU: 28002.3, 0.00898036/step Wall: 28002.3, 0.00898036/step, 14.2513 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44287000 1843.7260 10327.9333 6862.9659 85.5652 -67400.2247 -802.4216 0.0000 0.0000 21843.7015 -27238.7543 308.6844 -49082.4559 -27058.3427 309.8480 -23.5194 5.5308 312518.7293 -8.0347 -8.5958 PRESSURE: 44287500 391.412 -347.819 -175.526 -347.819 -68.701 125.564 -175.526 125.564 -337.137 GPRESSURE: 44287500 315.362 -144.962 -179.13 -383.789 -149.64 113.74 -110.416 331.223 -139.884 PRESSAVG: 44287500 2.92514 -11.7439 -27.7548 -11.7439 -63.2322 -25.3259 -27.7548 -25.3259 -17.3107 GPRESSAVG: 44287500 2.93697 -11.8197 -25.1657 -10.8536 -65.5456 -27.1546 -26.1242 -22.8744 -15.413 TIMING: 44287500 CPU: 28006.8, 0.00902708/step Wall: 28006.8, 0.00902708/step, 14.3242 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44287500 1837.5184 10382.7323 6845.1825 75.8669 -67593.2174 -702.0375 0.0000 0.0000 21715.9917 -27437.9631 306.8796 -49153.9548 -27286.9795 309.0387 -4.8088 8.6125 311281.5705 -25.8726 -26.0072 PRESSURE: 44288000 431.362 41.6724 33.8733 41.6724 -108.949 -101.402 33.8733 -101.402 -471.249 GPRESSURE: 44288000 410.989 -58.8932 -69.7191 7.27439 -234.466 -164.816 88.9955 -174.677 -296.355 PRESSAVG: 44288000 19.3625 -12.59 -4.30659 -12.59 -22.6444 -6.9408 -4.30659 -6.9408 -12.8042 GPRESSAVG: 44288000 19.4195 -13.977 -4.82832 -12.6078 -21.5436 -8.06197 -4.03594 -9.25221 -13.3776 TIMING: 44288000 CPU: 28011.3, 0.00898555/step Wall: 28011.3, 0.00898555/step, 14.2571 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44288000 1834.6642 10460.1039 6858.0131 80.0026 -67802.3813 -791.2377 0.0000 0.0000 21950.3962 -27410.4389 310.1921 -49360.8352 -27244.1350 309.7226 -49.6120 -39.9440 310196.9202 -5.3620 -5.1672 PRESSURE: 44288500 -104.442 161.61 -105.573 161.61 -24.035 -324.717 -105.573 -324.717 168.661 GPRESSURE: 44288500 -141.748 364.836 -33.6305 5.77535 100.635 -209.74 -287.103 -220.487 142.362 PRESSAVG: 44288500 42.8089 -25.6262 96.2797 -25.6262 -4.80342 42.2154 96.2797 42.2154 33.2166 GPRESSAVG: 44288500 41.354 -25.4817 97.0939 -25.969 -2.56979 43.2104 95.3597 42.0438 32.4098 TIMING: 44288500 CPU: 28015.8, 0.00899804/step Wall: 28015.8, 0.00899804/step, 14.2756 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44288500 1848.3746 10520.3318 6835.2408 84.0685 -67679.9531 -734.2808 0.0000 0.0000 22109.3857 -27016.8326 312.4389 -49126.2183 -26842.2759 310.8989 13.3947 33.7495 311002.4070 23.7407 23.7314 LDB: ============= START OF LOAD BALANCING ============== 28017.8 LDB: ============== END OF LOAD BALANCING =============== 28017.8 LDB: =============== DONE WITH MIGRATION ================ 28017.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28018.1 LDB: Largest compute 280 load 0.037999 is 12.6% of average load 0.301356 LDB: Average compute 0.011356 is 3.8% of average load 0.301356 LDB: TIME 28018.2 LOAD: AVG 0.301356 MAX 0.319902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28018.2 LOAD: AVG 0.301356 MAX 0.319902 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28018.2 LOAD: AVG 0.301356 MAX 0.319127 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28018.2 LDB: =============== DONE WITH MIGRATION ================ 28018.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44289000 -221.5 -83.3337 -140.288 -83.3337 170.38 -77.9541 -140.288 -77.9541 -28.0173 GPRESSURE: 44289000 -187.449 -84.6188 -73.9786 -250.542 171.846 -29.2151 -99.857 -48.5348 25.0157 PRESSAVG: 44289000 14.9038 -14.0879 -25.6429 -14.0879 -6.03488 1.37949 -25.6429 1.37949 24.0797 GPRESSAVG: 44289000 13.8409 -15.0989 -25.689 -15.9535 -7.74175 1.85285 -26.049 2.88603 24.4518 TIMING: 44289000 CPU: 28020.4, 0.00905311/step Wall: 28020.4, 0.00905311/step, 14.3618 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44289000 1897.0702 10476.0191 6822.4498 80.5941 -67738.2340 -617.2087 0.0000 0.0000 22226.3336 -26852.9758 314.0915 -49079.3094 -26681.0807 311.6884 -26.3793 3.1375 310575.5759 10.9829 10.1836 PRESSURE: 44289500 -4.44367 452.297 -270.296 452.297 -373.486 424.037 -270.296 424.037 104.55 GPRESSURE: 44289500 -22.0335 472.985 -430.524 462.194 -262.084 488.308 -152.878 293.654 182.536 PRESSAVG: 44289500 11.591 9.38277 24.3813 9.38277 -48.676 32.4041 24.3813 32.4041 -2.27801 GPRESSAVG: 44289500 12.3663 9.65675 23.6278 9.2935 -47.9012 31.2224 23.9771 29.6917 -2.2418 TIMING: 44289500 CPU: 28024.9, 0.00902619/step Wall: 28024.9, 0.00902619/step, 14.3178 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44289500 1886.8747 10351.3133 6825.8029 82.0467 -67554.4630 -740.6165 0.0000 0.0000 21977.1151 -27171.9268 310.5697 -49149.0419 -26992.1753 311.9255 -91.1268 -33.8604 311428.7908 -13.1210 -12.5922 PRESSURE: 44290000 231.592 123.312 170.854 123.312 -163.691 483.959 170.854 483.959 -398.694 GPRESSURE: 44290000 241.289 240.578 72.8237 -4.469 -35.9481 509.336 144.312 401.394 -458.293 PRESSAVG: 44290000 10.5313 30.0888 -9.2754 30.0888 -4.51693 -12.2542 -9.2754 -12.2542 0.872597 GPRESSAVG: 44290000 11.7015 29.8426 -9.43872 31.8675 -3.34853 -11.9177 -11.9234 -11.4471 0.537174 TIMING: 44290000 CPU: 28029.4, 0.00898599/step Wall: 28029.4, 0.00898599/step, 14.2528 hours remaining, 3732.339844 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: 44290000 1855.5842 10321.6303 6810.5474 87.7052 -67554.4212 -767.3924 0.0000 0.0000 21994.7813 -27251.5652 310.8194 -49246.3465 -27097.8742 310.7881 -110.2641 -84.3173 310653.4094 2.2957 2.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44290000 WRITING COORDINATES TO DCD FILE AT STEP 44290000 WRITING COORDINATES TO RESTART FILE AT STEP 44290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44290000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 28032.2 LDB: ============== END OF LOAD BALANCING =============== 28032.2 LDB: =============== DONE WITH MIGRATION ================ 28032.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28032.6 LDB: Largest compute 280 load 0.036901 is 12.3% of average load 0.300123 LDB: Average compute 0.011361 is 3.8% of average load 0.300123 LDB: TIME 28032.6 LOAD: AVG 0.300123 MAX 0.323183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28032.6 LOAD: AVG 0.300123 MAX 0.323183 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28032.6 LOAD: AVG 0.300123 MAX 0.317791 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28032.6 LDB: =============== DONE WITH MIGRATION ================ 28032.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44290500 142.653 -128.376 -26.4707 -128.376 163.153 392.52 -26.4707 392.52 14.3754 GPRESSURE: 44290500 178.967 -157.982 -46.8784 9.75602 129.844 276.654 118.316 190.128 31.1809 PRESSAVG: 44290500 -34.3576 -19.3437 10.0307 -19.3437 16.9629 1.26146 10.0307 1.26146 4.02756 GPRESSAVG: 44290500 -34.8063 -20.2272 10.1494 -17.6236 18.247 -0.0794337 9.87411 -0.24633 5.44142 TIMING: 44290500 CPU: 28033.9, 0.00900065/step Wall: 28033.9, 0.00900065/step, 14.2748 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44290500 1873.8499 10376.5806 6863.6744 75.9361 -67756.1098 -574.6485 0.0000 0.0000 21977.9147 -27162.8026 310.5810 -49140.7173 -26998.9602 310.2804 106.7272 113.3308 310838.1748 -4.4557 -3.7059 PRESSURE: 44291000 -79.8298 103.976 -36.9905 103.976 132.446 337.493 -36.9905 337.493 774.964 GPRESSURE: 44291000 55.5108 -43.4507 -194.386 152.604 176.14 282.528 181.087 146.525 657.634 PRESSAVG: 44291000 15.5158 -4.55751 -43.9455 -4.55751 -39.0314 -8.31082 -43.9455 -8.31082 -4.67419 GPRESSAVG: 44291000 17.2616 -5.37068 -43.675 -2.92912 -39.4341 -8.28695 -46.0921 -7.46528 -4.81237 TIMING: 44291000 CPU: 28038.3, 0.00894085/step Wall: 28038.3, 0.00894085/step, 14.1787 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44291000 1814.5397 10301.5515 6812.1920 92.3326 -67822.1382 -557.2909 0.0000 0.0000 22129.5643 -27229.2490 312.7240 -49358.8132 -27052.6569 310.5219 275.8601 296.4283 310596.1743 -9.3966 -8.9950 PRESSURE: 44291500 132.985 95.2706 -359.421 95.2706 362.869 134.441 -359.421 134.441 -373.885 GPRESSURE: 44291500 177.539 73.1044 -141.203 -89.5231 436.044 191.279 -48.7751 50.8608 -399.921 PRESSAVG: 44291500 42.2298 -94.0898 2.51075 -94.0898 -29.04 87.5936 2.51075 87.5936 9.03655 GPRESSAVG: 44291500 41.4174 -93.1006 3.46743 -95.4833 -28.4176 88.7558 5.27126 87.0668 9.64081 TIMING: 44291500 CPU: 28042.8, 0.00889227/step Wall: 28042.8, 0.00889227/step, 14.1004 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44291500 1868.1345 10415.5716 6844.1239 91.4675 -67497.6300 -810.6270 0.0000 0.0000 21851.9037 -27237.0557 308.8003 -49088.9594 -27077.9390 309.9681 40.6564 71.2208 310731.5202 7.4088 7.5468 LDB: ============= START OF LOAD BALANCING ============== 28046.5 LDB: ============== END OF LOAD BALANCING =============== 28046.5 LDB: =============== DONE WITH MIGRATION ================ 28046.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28046.9 LDB: Largest compute 280 load 0.037435 is 12.5% of average load 0.300682 LDB: Average compute 0.011364 is 3.8% of average load 0.300682 LDB: TIME 28046.9 LOAD: AVG 0.300682 MAX 0.330905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28046.9 LOAD: AVG 0.300682 MAX 0.330905 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28046.9 LOAD: AVG 0.300682 MAX 0.317572 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28046.9 LDB: =============== DONE WITH MIGRATION ================ 28046.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44292000 542.676 -58.5656 197.372 -58.5656 242.109 -162.458 197.372 -162.458 -171.271 GPRESSURE: 44292000 569.199 -27.2274 216.527 -236.75 392.342 -95.2779 -43.1787 -141.838 -284.733 PRESSAVG: 44292000 58.2789 -2.36239 81.6159 -2.36239 -26.3339 16.2295 81.6159 16.2295 42.4221 GPRESSAVG: 44292000 58.106 -2.03171 83.5426 -2.76407 -26.2634 14.3479 80.1024 17.0271 43.9879 TIMING: 44292000 CPU: 28047.3, 0.00895753/step Wall: 28047.3, 0.00895753/step, 14.2027 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44292000 1900.9325 10299.6066 6872.8419 84.9104 -67988.1689 -453.0453 0.0000 0.0000 21860.3799 -27422.5428 308.9201 -49282.9227 -27247.5049 309.8820 204.5046 225.6026 310817.0193 24.7891 25.2769 PRESSURE: 44292500 70.7473 -66.7645 -336.062 -66.7645 -48.4661 116.302 -336.062 116.302 170.722 GPRESSURE: 44292500 17.6784 -298.244 -355.972 156.007 30.1597 -148.378 -206.993 179.267 237.612 PRESSAVG: 44292500 8.60683 -16.0399 5.18152 -16.0399 -36.4321 -5.8257 5.18152 -5.8257 21.4578 GPRESSAVG: 44292500 7.83546 -16.7459 4.61074 -15.406 -36.8408 -4.70207 6.60832 -8.08995 21.331 TIMING: 44292500 CPU: 28051.8, 0.00899878/step Wall: 28051.8, 0.00899878/step, 14.2668 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44292500 1857.5185 10347.3484 6906.9024 87.6804 -67901.7446 -645.1657 0.0000 0.0000 21840.6893 -27506.7711 308.6418 -49347.4604 -27337.5789 308.7431 64.3342 95.1499 312445.1992 -2.1225 -2.5581 PRESSURE: 44293000 -28.9779 -130.396 -105.13 -130.396 247.482 -15.1492 -105.13 -15.1492 827.006 GPRESSURE: 44293000 38.8861 106.767 -156.289 -52.8269 217.366 76.4952 -169.993 -52.1835 842.342 PRESSAVG: 44293000 25.707 -25.9312 -10.1096 -25.9312 -26.8838 -25.4324 -10.1096 -25.4324 -4.80743 GPRESSAVG: 44293000 26.6176 -27.5435 -9.8965 -25.2641 -27.8847 -25.4108 -11.8616 -22.086 -5.35341 TIMING: 44293000 CPU: 28056.3, 0.00903919/step Wall: 28056.3, 0.00903918/step, 14.3296 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44293000 1881.9221 10283.6006 6852.2328 77.9953 -67904.0880 -528.1327 0.0000 0.0000 21957.2569 -27379.2131 310.2891 -49336.4700 -27200.9792 309.0399 348.5032 366.1979 310780.6743 -1.9947 -2.2068 LDB: ============= START OF LOAD BALANCING ============== 28061 LDB: ============== END OF LOAD BALANCING =============== 28061 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28061 LDB: ============= START OF LOAD BALANCING ============== 28061.3 LDB: Largest compute 2501 load 0.040673 is 13.5% of average load 0.301646 LDB: Average compute 0.011366 is 3.8% of average load 0.301646 LDB: TIME 28061.3 LOAD: AVG 0.301646 MAX 0.331798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28061.3 LOAD: AVG 0.301646 MAX 0.331798 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28061.3 LOAD: AVG 0.301646 MAX 0.319008 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28061.3 LDB: =============== DONE WITH MIGRATION ================ 28061.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44293500 -177.941 74.1878 167.17 74.1878 -480.376 469.443 167.17 469.443 -415.671 GPRESSURE: 44293500 -186.75 45.6231 217.472 -62.5373 -431.521 574.206 20.7095 445.771 -435.317 PRESSAVG: 44293500 54.3128 -11.3642 -33.1575 -11.3642 -79.0643 28.7333 -33.1575 28.7333 -6.95271 GPRESSAVG: 44293500 54.6502 -9.58229 -32.3691 -9.27448 -75.8411 30.9036 -35.8155 29.497 -7.40558 TIMING: 44293500 CPU: 28060.8, 0.00912382/step Wall: 28060.8, 0.00912382/step, 14.4625 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44293500 1893.2806 10325.1495 6814.4328 84.1761 -67664.1777 -796.1762 0.0000 0.0000 21929.4054 -27413.9094 309.8955 -49343.3148 -27246.6555 309.5909 -357.9960 -351.1960 310451.5611 -10.5681 -9.5321 PRESSURE: 44294000 682.053 176.305 115.386 176.305 -148.519 -18.0221 115.386 -18.0221 108.814 GPRESSURE: 44294000 574.555 103.043 35.9593 194.506 93.2297 27.1039 83.0488 40.4108 5.41519 PRESSAVG: 44294000 48.2178 -50.7336 5.59634 -50.7336 -10.0846 4.91759 5.59634 4.91759 60.9421 GPRESSAVG: 44294000 49.9085 -50.5027 4.60306 -52.6111 -10.456 2.47016 6.32508 6.86129 61.3739 TIMING: 44294000 CPU: 28065.4, 0.00904187/step Wall: 28065.4, 0.00904187/step, 14.3314 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44294000 1804.5382 10326.3639 6929.8925 82.7678 -67708.8172 -658.9585 0.0000 0.0000 21704.0393 -27520.1740 306.7107 -49224.2133 -27349.8817 308.9584 214.1162 224.3999 311648.0298 33.0251 33.6088 PRESSURE: 44294500 426.913 271.774 194.735 271.774 -211.388 190.221 194.735 190.221 843.234 GPRESSURE: 44294500 486.879 261.096 454.04 126.419 -75.3716 63.4744 -35.2764 91.8801 703.678 PRESSAVG: 44294500 48.1645 -44.1911 -20.3368 -44.1911 3.53806 -22.6716 -20.3368 -22.6716 9.31936 GPRESSAVG: 44294500 47.4324 -42.8858 -18.9356 -42.7977 3.55021 -22.1088 -21.9889 -22.0598 8.23635 TIMING: 44294500 CPU: 28069.9, 0.00900293/step Wall: 28069.9, 0.00900293/step, 14.2684 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44294500 1880.9089 10267.4251 6823.3839 87.2576 -67889.2904 -595.3807 0.0000 0.0000 21795.1832 -27630.5124 307.9987 -49425.6956 -27467.2827 309.3086 352.9199 371.7286 310409.0530 20.3406 19.7397 LDB: ============= START OF LOAD BALANCING ============== 28075.4 LDB: ============== END OF LOAD BALANCING =============== 28075.4 LDB: =============== DONE WITH MIGRATION ================ 28075.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28075.8 LDB: Largest compute 280 load 0.039785 is 13.2% of average load 0.301934 LDB: Average compute 0.011364 is 3.8% of average load 0.301934 LDB: TIME 28075.8 LOAD: AVG 0.301934 MAX 0.330177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28075.8 LOAD: AVG 0.301934 MAX 0.330177 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28075.8 LOAD: AVG 0.301934 MAX 0.319693 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28075.8 LDB: =============== DONE WITH MIGRATION ================ 28075.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44295000 WRITING COORDINATES TO RESTART FILE AT STEP 44295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44295000 -145.129 16.7349 85.5641 16.7349 294.281 385.048 85.5641 385.048 206.425 GPRESSURE: 44295000 -41.82 -41.3832 246.721 -4.78634 288.439 377.396 4.41163 180.787 157.459 PRESSAVG: 44295000 50.9605 -77.0042 -43.7517 -77.0042 -48.444 37.7988 -43.7517 37.7988 -11.7522 GPRESSAVG: 44295000 48.3727 -76.0385 -44.1552 -77.5202 -47.861 38.1897 -42.5976 34.796 -10.1257 TIMING: 44295000 CPU: 28074.4, 0.00909951/step Wall: 28074.4, 0.00909951/step, 14.4202 hours remaining, 3732.339844 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: 44295000 1755.6969 10297.0057 6841.4764 80.9868 -67997.8381 -495.7745 0.0000 0.0000 21935.7439 -27582.7029 309.9851 -49518.4468 -27408.9120 308.0103 118.5257 134.6927 311193.4480 -3.0786 -3.2047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44295000 PRESSURE: 44295500 307.797 -36.9873 -106.768 -36.9873 951.15 -106.619 -106.768 -106.619 -153.473 GPRESSURE: 44295500 386.866 -156.875 8.57005 10.7372 781.229 99.2454 -116.68 -77.0341 -67.7594 PRESSAVG: 44295500 -18.7542 -23.7336 -29.6452 -23.7336 32.9543 83.9474 -29.6452 83.9474 10.1073 GPRESSAVG: 44295500 -17.6989 -23.1711 -29.4956 -25.4724 33.6981 82.3245 -30.7867 83.5731 8.51296 TIMING: 44295500 CPU: 28078.9, 0.00892728/step Wall: 28078.9, 0.00892728/step, 14.146 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44295500 1894.8828 10444.9230 6858.2971 79.0758 -67952.9348 -373.7393 0.0000 0.0000 21735.4383 -27314.0570 307.1545 -49049.4954 -27147.2853 309.6853 368.4916 366.7785 312584.2582 8.1025 8.1707 PRESSURE: 44296000 161.054 50.1034 -400.116 50.1034 688.651 62.8502 -400.116 62.8502 330.149 GPRESSURE: 44296000 235.609 -28.9215 -293.919 25.0103 648.272 71.5911 -405.466 18.0607 340.789 PRESSAVG: 44296000 -99.7349 -69.7077 11.1987 -69.7077 46.9387 48.1435 11.1987 48.1435 -13.257 GPRESSAVG: 44296000 -99.6697 -71.8596 11.5921 -71.1176 46.5383 46.8887 11.0192 48.3467 -11.3771 TIMING: 44296000 CPU: 28083.3, 0.00888706/step Wall: 28083.3, 0.00888706/step, 14.0811 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44296000 1834.7403 10376.4415 6866.5809 75.0410 -67788.3273 -685.6165 0.0000 0.0000 22003.6289 -27317.5113 310.9444 -49321.1401 -27148.1508 311.0451 393.2846 408.2235 311075.7044 -22.0177 -21.5028 PRESSURE: 44296500 -126.77 -486.618 457.244 -486.618 -333.272 392.385 457.244 392.385 -260.912 GPRESSURE: 44296500 -50.1307 -325.749 429.356 -303.121 -348.588 417.424 458.944 128.361 -276.173 PRESSAVG: 44296500 12.3945 -1.39772 -4.6887 -1.39772 21.4455 24.061 -4.6887 24.061 -27.6019 GPRESSAVG: 44296500 12.1658 -0.163995 -5.47614 1.37936 20.0135 23.4758 -6.77968 23.7709 -28.1425 TIMING: 44296500 CPU: 28087.8, 0.00891374/step Wall: 28087.8, 0.00891374/step, 14.1221 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44296500 1896.1225 10346.2660 6842.7567 91.2347 -67700.9815 -681.7058 0.0000 0.0000 21829.0900 -27377.2174 308.4779 -49206.3074 -27194.8737 309.5369 -240.3183 -224.9640 311619.4237 2.0794 1.3456 LDB: ============= START OF LOAD BALANCING ============== 28089.7 LDB: ============== END OF LOAD BALANCING =============== 28089.7 LDB: =============== DONE WITH MIGRATION ================ 28089.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28090.1 LDB: Largest compute 280 load 0.039503 is 13.1% of average load 0.300543 LDB: Average compute 0.011324 is 3.8% of average load 0.300543 LDB: TIME 28090.1 LOAD: AVG 0.300543 MAX 0.322971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28090.1 LOAD: AVG 0.300543 MAX 0.322971 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28090.1 LOAD: AVG 0.300543 MAX 0.318214 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28090.1 LDB: =============== DONE WITH MIGRATION ================ 28090.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44297000 -114.287 44.3982 64.1564 44.3982 -338.495 139.456 64.1564 139.456 -309.804 GPRESSURE: 44297000 -142.894 75.7679 123.158 -58.9227 -324.989 63.5414 53.4825 92.6746 -299.107 PRESSAVG: 44297000 26.1174 -37.402 13.3759 -37.402 25.306 -41.0698 13.3759 -41.0698 -7.41721 GPRESSAVG: 44297000 26.3355 -37.2608 11.6766 -41.1581 25.4541 -43.1637 14.1062 -40.73 -7.02707 TIMING: 44297000 CPU: 28092.2, 0.00893068/step Wall: 28092.2, 0.00893068/step, 14.1477 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44297000 1897.0919 10399.2535 6846.3358 79.9295 -67725.1927 -521.9599 0.0000 0.0000 21924.0204 -27100.5215 309.8194 -49024.5419 -26936.7350 310.8919 -254.1951 -255.6632 312042.3459 14.6688 14.9208 PRESSURE: 44297500 -971.097 127.483 209.343 127.483 -171.07 9.8999 209.343 9.8999 679.372 GPRESSURE: 44297500 -897.497 229.186 147.641 313.422 -190.424 17.8623 129.226 115.823 683.574 PRESSAVG: 44297500 42.733 -27.2476 -8.5215 -27.2476 -30.1998 -86.6641 -8.5215 -86.6641 2.27086 GPRESSAVG: 44297500 42.899 -28.0041 -6.5499 -29.1235 -33.0215 -85.9326 -6.07776 -86.7237 3.04572 TIMING: 44297500 CPU: 28096.7, 0.00893236/step Wall: 28096.7, 0.00893236/step, 14.1491 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44297500 1877.2481 10323.8211 6879.2071 88.0247 -67687.8828 -506.9470 0.0000 0.0000 22010.5144 -27016.0144 311.0417 -49026.5288 -26836.0786 310.8908 -154.2649 -134.7823 312436.0987 4.9347 4.3078 PRESSURE: 44298000 307.145 -136.188 -285.078 -136.188 79.6635 -0.0654642 -285.078 -0.0654641 -10.7194 GPRESSURE: 44298000 22.5618 -31.2498 -250.693 -203.047 233.723 -65.497 -214.652 -169.341 141.144 PRESSAVG: 44298000 -46.499 -25.7384 1.11647 -25.7384 -27.8693 -27.5431 1.11647 -27.5431 6.49367 GPRESSAVG: 44298000 -45.9432 -26.083 0.486464 -24.1429 -26.8798 -28.3276 2.16581 -29.3954 8.18173 TIMING: 44298000 CPU: 28101.2, 0.00892882/step Wall: 28101.2, 0.00892882/step, 14.1423 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44298000 1877.4825 10453.3967 6857.9569 88.9111 -67686.8467 -640.2684 0.0000 0.0000 21976.3048 -27073.0631 310.5583 -49049.3679 -26910.1488 311.1242 125.3632 132.4763 313265.5351 -22.6249 -21.5471 LDB: ============= START OF LOAD BALANCING ============== 28104 LDB: ============== END OF LOAD BALANCING =============== 28104 LDB: =============== DONE WITH MIGRATION ================ 28104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28104.4 LDB: Largest compute 2776 load 0.037225 is 12.4% of average load 0.300236 LDB: Average compute 0.011331 is 3.8% of average load 0.300236 LDB: TIME 28104.4 LOAD: AVG 0.300236 MAX 0.322293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28104.4 LOAD: AVG 0.300236 MAX 0.322293 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28104.4 LOAD: AVG 0.300236 MAX 0.31799 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28104.4 LDB: =============== DONE WITH MIGRATION ================ 28104.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44298500 -65.0541 154.153 151.928 154.153 358.911 -68.9289 151.928 -68.9289 344.481 GPRESSURE: 44298500 1.76207 184.425 50.1584 121.969 239.573 -90.9402 82.5001 139.608 441.781 PRESSAVG: 44298500 31.7854 -76.0624 13.9014 -76.0624 12.4165 -90.5929 13.9014 -90.5929 9.29605 GPRESSAVG: 44298500 31.5775 -74.9215 13.8434 -76.4565 11.8036 -90.6326 14.137 -88.9595 9.56028 TIMING: 44298500 CPU: 28105.7, 0.00898624/step Wall: 28105.7, 0.00898624/step, 14.232 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44298500 1810.1027 10272.6417 6840.8932 83.6950 -67433.8250 -740.8516 0.0000 0.0000 21931.7857 -27235.5582 309.9291 -49167.3439 -27056.2617 309.8539 212.7794 227.7053 311288.5138 17.8326 17.6471 PRESSURE: 44299000 -278.921 19.4935 -3.26163 19.4935 -242.402 -53.9677 -3.26163 -53.9677 37.6133 GPRESSURE: 44299000 -330.158 -305.527 -35.5183 135.143 -135.45 -155.193 144.928 -178.797 41.5786 PRESSAVG: 44299000 -53.9153 -58.1261 -5.18169 -58.1261 15.0024 -50.484 -5.18169 -50.484 -3.29212 GPRESSAVG: 44299000 -54.077 -57.8336 -4.12834 -59.3344 15.7295 -49.3226 -9.81381 -50.9315 -4.14411 TIMING: 44299000 CPU: 28110.1, 0.00893878/step Wall: 28110.1, 0.00893878/step, 14.1555 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44299000 1857.3722 10337.8115 6928.5937 82.9558 -68015.8628 -299.2987 0.0000 0.0000 22136.7940 -26971.6342 312.8262 -49108.4282 -26798.9370 310.0662 -161.2365 -141.3431 310720.9107 -14.0683 -14.1639 PRESSURE: 44299500 -645.069 -197.83 -131.565 -197.83 -636.793 -450.902 -131.565 -450.902 -311.653 GPRESSURE: 44299500 -648.917 -189.873 -63.9006 -85.2194 -553.92 -486.915 -124.146 -404.381 -266.822 PRESSAVG: 44299500 3.81592 -55.9689 1.00962 -55.9689 55.7597 -99.6403 1.00962 -99.6403 12.6779 GPRESSAVG: 44299500 3.62249 -54.0876 -0.493779 -54.7119 54.8779 -100.659 1.05514 -99.4887 11.9677 TIMING: 44299500 CPU: 28114.6, 0.0089925/step Wall: 28114.6, 0.0089925/step, 14.2394 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44299500 1863.9829 10354.4914 6890.2835 90.2442 -67700.0549 -762.9589 0.0000 0.0000 21851.1900 -27412.8218 308.7902 -49264.0118 -27236.3228 311.1216 -531.1717 -489.8864 310862.3176 24.0845 23.4893 LDB: ============= START OF LOAD BALANCING ============== 28118.4 LDB: ============== END OF LOAD BALANCING =============== 28118.4 LDB: =============== DONE WITH MIGRATION ================ 28118.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28118.7 LDB: Largest compute 137 load 0.040120 is 13.2% of average load 0.303300 LDB: Average compute 0.011419 is 3.8% of average load 0.303300 LDB: TIME 28118.7 LOAD: AVG 0.3033 MAX 0.327212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28118.8 LOAD: AVG 0.3033 MAX 0.327212 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28118.8 LOAD: AVG 0.3033 MAX 0.321429 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28118.8 LDB: =============== DONE WITH MIGRATION ================ 28118.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44300000 WRITING COORDINATES TO RESTART FILE AT STEP 44300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44300000 257.765 -353.53 -190.428 -353.53 -240.94 480.102 -190.428 480.102 250.257 GPRESSURE: 44300000 280.092 -278.475 -334.02 -369.13 -251.906 477.855 -91.4815 223.444 252.175 PRESSAVG: 44300000 9.99078 1.32751 -41.8121 1.32751 -20.4641 -48.0164 -41.8121 -48.0164 -13.822 GPRESSAVG: 44300000 7.98779 0.693257 -43.1335 1.08653 -20.7452 -47.8288 -43.2904 -47.3209 -12.3661 TIMING: 44300000 CPU: 28119.2, 0.00907909/step Wall: 28119.2, 0.00907909/step, 14.3752 hours remaining, 3732.339844 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: 44300000 1895.8054 10351.2509 6878.6990 96.9901 -67706.3434 -666.6500 0.0000 0.0000 22010.7468 -27139.5012 311.0450 -49150.2480 -26972.3588 310.1486 89.0274 93.4535 309813.4334 -8.0984 -8.3745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44300000 PRESSURE: 44300500 225.516 246.639 -9.38702 246.639 -528.509 -304.574 -9.38702 -304.574 63.4447 GPRESSURE: 44300500 283.271 139.182 -48.5367 32.1302 -554.828 -109.072 -17.5366 -453.484 120.31 PRESSAVG: 44300500 34.0333 -40.8206 10.998 -40.8206 12.8935 -17.8991 10.998 -17.8991 10.5493 GPRESSAVG: 44300500 35.5619 -42.5313 10.481 -39.7435 12.3423 -18.5529 12.5869 -18.7391 9.07819 TIMING: 44300500 CPU: 28123.7, 0.00899483/step Wall: 28123.7, 0.00899483/step, 14.2406 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44300500 1892.1194 10310.4376 6851.7897 78.3755 -67515.3920 -729.2892 0.0000 0.0000 22076.0794 -27035.8795 311.9682 -49111.9590 -26862.1289 311.8935 -79.8493 -50.4161 310307.4688 19.1587 18.9941 PRESSURE: 44301000 -113.029 198.647 -97.2144 198.647 -229.682 -171.817 -97.2144 -171.817 -78.0696 GPRESSURE: 44301000 -204.887 125.786 -122.284 243.166 -200.545 -204.694 -70.8728 -235.698 10.2461 PRESSAVG: 44301000 39.6188 -16.4763 66.6149 -16.4763 25.4946 29.9117 66.6149 29.9117 -50.0966 GPRESSAVG: 44301000 40.8926 -13.9744 66.4802 -18.9945 25.9659 30.7185 63.77 30.3396 -49.8269 TIMING: 44301000 CPU: 28128.2, 0.00904064/step Wall: 28128.2, 0.00904064/step, 14.3118 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44301000 1831.4892 10332.8101 6866.8726 83.8267 -67351.1953 -948.0820 0.0000 0.0000 22021.9982 -27162.2805 311.2040 -49184.2787 -26984.4801 311.4430 -140.2603 -131.7286 310473.6408 5.0056 5.6772 LDB: ============= START OF LOAD BALANCING ============== 28132.8 LDB: ============== END OF LOAD BALANCING =============== 28132.8 LDB: =============== DONE WITH MIGRATION ================ 28132.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28133.2 LDB: Largest compute 114 load 0.038978 is 12.9% of average load 0.302616 LDB: Average compute 0.011354 is 3.8% of average load 0.302616 LDB: TIME 28133.2 LOAD: AVG 0.302616 MAX 0.336405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28133.2 LOAD: AVG 0.302616 MAX 0.336405 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28133.2 LOAD: AVG 0.302616 MAX 0.320726 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28133.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28133.2 PRESSURE: 44301500 -371.805 84.882 -45.1228 84.882 581.067 249.754 -45.1228 249.754 -462.481 GPRESSURE: 44301500 -336.15 -251.707 -137.417 36.1405 560.445 135.844 41.5838 223.696 -389.492 PRESSAVG: 44301500 -71.2525 -25.9847 -0.14961 -25.9847 62.7042 85.0977 -0.149609 85.0977 -26.8334 GPRESSAVG: 44301500 -70.9416 -27.7583 0.595766 -23.4999 61.5974 87.5903 0.946803 84.7906 -26.5196 TIMING: 44301500 CPU: 28132.7, 0.00899054/step Wall: 28132.7, 0.00899054/step, 14.2313 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44301500 1851.6124 10420.1784 6857.1937 71.0927 -67690.5228 -561.2326 0.0000 0.0000 21869.3220 -27182.3563 309.0464 -49051.6783 -27016.0359 310.9219 -84.4063 -55.0656 310561.2984 -11.7939 -11.9546 PRESSURE: 44302000 -171.627 207.984 -244.864 207.984 166.545 -25.7224 -244.864 -25.7224 -901.361 GPRESSURE: 44302000 -79.5383 300.969 42.1159 185.145 177.297 -29.1192 -208.59 87.4998 -883.394 PRESSAVG: 44302000 -40.8291 -22.8567 2.97058 -22.8567 26.5882 -30.4398 2.97058 -30.4398 26.6139 GPRESSAVG: 44302000 -41.9852 -21.9756 3.76493 -23.1481 25.5734 -30.3865 1.44846 -29.7955 26.8182 TIMING: 44302000 CPU: 28137.2, 0.00894466/step Wall: 28137.2, 0.00894466/step, 14.1574 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44302000 1878.0520 10274.4494 6892.9954 82.5461 -67514.3218 -635.3672 0.0000 0.0000 22036.6515 -26984.9947 311.4110 -49021.6462 -26809.5041 310.4055 -302.1480 -261.8785 311165.6821 4.1243 3.4688 PRESSURE: 44302500 15.8407 -447.73 296.875 -447.73 -180.42 120.117 296.875 120.117 59.4275 GPRESSURE: 44302500 -40.4141 -405.231 249.317 -445.486 -68.3418 182.082 339.842 214.455 28.5444 PRESSAVG: 44302500 -58.1744 -43.5178 51.5066 -43.5178 37.9197 -9.98599 51.5066 -9.98599 7.45746 GPRESSAVG: 44302500 -58.2575 -42.416 49.7888 -46.6183 37.6894 -10.4639 52.058 -12.8355 7.26206 TIMING: 44302500 CPU: 28141.7, 0.0089811/step Wall: 28141.7, 0.0089811/step, 14.2138 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44302500 1905.3628 10346.0009 6848.7178 75.6576 -67386.3028 -765.7037 0.0000 0.0000 21920.2905 -27055.9768 309.7667 -48976.2674 -26882.0664 311.1244 -35.0505 -26.7371 309922.8558 -4.2658 -4.4354 LDB: ============= START OF LOAD BALANCING ============== 28147.2 LDB: ============== END OF LOAD BALANCING =============== 28147.2 LDB: =============== DONE WITH MIGRATION ================ 28147.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28147.6 LDB: Largest compute 280 load 0.038370 is 12.7% of average load 0.301695 LDB: Average compute 0.011358 is 3.8% of average load 0.301695 LDB: TIME 28147.6 LOAD: AVG 0.301695 MAX 0.323506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28147.6 LOAD: AVG 0.301695 MAX 0.323506 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28147.6 LOAD: AVG 0.301695 MAX 0.31956 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28147.6 LDB: =============== DONE WITH MIGRATION ================ 28147.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44303000 -515.255 -212.699 -286.923 -212.699 -364.667 -190.642 -286.923 -190.642 148.835 GPRESSURE: 44303000 -519.422 -153.979 -334.764 -195.357 -379.814 -163.927 -320.666 -145.61 106.254 PRESSAVG: 44303000 -32.0466 -85.6283 -37.9767 -85.6283 68.7086 37.8366 -37.9767 37.8366 2.74388 GPRESSAVG: 44303000 -31.789 -88.2557 -37.1512 -84.5749 69.8207 37.6014 -35.1998 38.9304 2.93656 TIMING: 44303000 CPU: 28146.2, 0.00900471/step Wall: 28146.2, 0.00900471/step, 14.25 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44303000 1906.4103 10537.9045 6858.7462 76.7025 -67549.7071 -809.7701 0.0000 0.0000 21847.8005 -27131.9131 308.7423 -48979.7136 -26960.4117 310.9341 -243.6959 -264.3275 310975.9551 13.1353 13.6561 PRESSURE: 44303500 -312.314 -215.207 500.173 -215.207 161.138 -67.8839 500.173 -67.8839 547.402 GPRESSURE: 44303500 -461.256 -226.337 299.968 -8.72375 320.923 -269.686 509.973 -153.563 601.946 PRESSAVG: 44303500 -39.1147 -12.5373 28.2072 -12.5373 54.1574 -0.613938 28.2072 -0.613938 34.3829 GPRESSAVG: 44303500 -37.7813 -12.2831 26.7059 -12.0375 52.5428 -1.39 26.5598 -2.71647 33.486 TIMING: 44303500 CPU: 28150.6, 0.00892217/step Wall: 28150.6, 0.00892217/step, 14.1181 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44303500 1880.0816 10339.0604 6874.8612 86.1552 -67439.5796 -691.3353 0.0000 0.0000 21749.0823 -27201.6743 307.3473 -48950.7566 -27033.8520 310.2511 132.0751 153.8711 311421.3024 16.4752 16.0825 PRESSURE: 44304000 -80.5834 116.959 175.221 116.959 676.395 -178.128 175.221 -178.128 -37.6229 GPRESSURE: 44304000 -36.6025 -14.7941 183.88 -115.761 768.88 -294.199 192.173 -124.356 -112.984 PRESSAVG: 44304000 18.8294 -28.1586 65.2814 -28.1586 -1.05066 3.60479 65.2814 3.60479 16.0062 GPRESSAVG: 44304000 20.5495 -29.0257 66.6209 -27.1967 0.0096458 4.55793 66.7503 4.93766 16.3966 TIMING: 44304000 CPU: 28155.1, 0.00898954/step Wall: 28155.1, 0.00898954/step, 14.2234 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44304000 1893.5283 10411.6335 6862.5805 75.3670 -67754.3487 -496.1631 0.0000 0.0000 22061.2418 -26946.1607 311.7585 -49007.4025 -26782.1610 311.1388 186.0631 206.4313 310795.7269 11.2616 12.3186 PRESSURE: 44304500 96.3677 -189.37 76.7389 -189.37 -249.219 320.117 76.7389 320.117 106.912 GPRESSURE: 44304500 106.717 -133.208 50.2678 -107.989 -15.6456 360.937 67.2593 440.385 -17.3211 PRESSAVG: 44304500 -1.52842 -63.6058 0.579341 -63.6058 -2.16268 41.0332 0.579341 41.0332 11.2867 GPRESSAVG: 44304500 -0.825619 -64.2612 -0.263002 -63.7597 -5.49994 41.736 -0.132836 39.1284 11.7059 TIMING: 44304500 CPU: 28159.6, 0.00895942/step Wall: 28159.6, 0.00895942/step, 14.1745 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44304500 1911.0263 10349.3897 6890.6388 89.0419 -67862.7327 -479.5399 0.0000 0.0000 21898.4898 -27203.6861 309.4586 -49102.1759 -27033.3234 311.8093 -15.3131 24.5835 310327.6911 2.5319 1.7935 LDB: ============= START OF LOAD BALANCING ============== 28161.5 LDB: ============== END OF LOAD BALANCING =============== 28161.5 LDB: =============== DONE WITH MIGRATION ================ 28161.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28161.9 LDB: Largest compute 93 load 0.037964 is 12.6% of average load 0.301456 LDB: Average compute 0.011384 is 3.8% of average load 0.301456 LDB: TIME 28161.9 LOAD: AVG 0.301456 MAX 0.320572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28161.9 LOAD: AVG 0.301456 MAX 0.320572 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28161.9 LOAD: AVG 0.301456 MAX 0.318708 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28161.9 LDB: =============== DONE WITH MIGRATION ================ 28161.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44305000 WRITING COORDINATES TO RESTART FILE AT STEP 44305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44305000 -376.339 148.039 395.699 148.039 23.7701 -21.4553 395.699 -21.4553 -75.4933 GPRESSURE: 44305000 -238.034 228.031 310.053 35.7582 93.5139 21.5893 447.384 -73.3398 -174.585 PRESSAVG: 44305000 -88.5672 -73.8902 1.30362 -73.8902 52.6488 -7.66595 1.30362 -7.66595 -19.592 GPRESSAVG: 44305000 -87.6364 -74.9516 1.2367 -74.2357 52.7826 -6.71818 -0.405547 -9.20272 -19.9769 TIMING: 44305000 CPU: 28164.1, 0.00897554/step Wall: 28164.1, 0.00897554/step, 14.1988 hours remaining, 3732.339844 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: 44305000 1917.7022 10400.8009 6835.1490 84.0455 -67613.0430 -767.9129 0.0000 0.0000 22008.9865 -27134.2719 311.0201 -49143.2584 -26970.2399 310.9916 -142.6874 -106.3683 310930.5470 -18.5034 -18.2769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44305000 PRESSURE: 44305500 -410.121 206.765 34.2507 206.765 -993.377 -256.64 34.2507 -256.64 -269.134 GPRESSURE: 44305500 -400.435 263.909 -81.1203 -191.464 -931.494 -347.261 -41.9509 -65.2903 -277.742 PRESSAVG: 44305500 0.972204 -83.82 24.8249 -83.82 73.5003 48.4924 24.8249 48.4924 18.2016 GPRESSAVG: 44305500 0.30184 -82.255 26.7068 -84.3163 70.7992 48.1808 24.3256 47.4285 18.3346 TIMING: 44305500 CPU: 28168.6, 0.00894159/step Wall: 28168.6, 0.00894159/step, 14.1439 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44305500 1866.7914 10378.3054 6879.0448 85.5827 -67480.2947 -834.7954 0.0000 0.0000 21851.5214 -27253.8444 308.7949 -49105.3659 -27074.1703 310.7233 -557.5436 -536.5566 311918.8024 30.8914 29.8119 PRESSURE: 44306000 275.784 -230.234 83.1684 -230.234 -317.242 189.69 83.1684 189.69 241.761 GPRESSURE: 44306000 131.936 -223.521 -18.1005 26.728 -162.795 259.965 -109.31 201.199 267.646 PRESSAVG: 44306000 -82.7037 -101.953 -12.4267 -101.953 37.1728 -80.2046 -12.4267 -80.2046 8.01325 GPRESSAVG: 44306000 -82.7168 -104.476 -13.6726 -100.949 36.9442 -80.827 -11.6416 -80.3291 6.89714 TIMING: 44306000 CPU: 28173, 0.00895805/step Wall: 28173, 0.00895805/step, 14.1686 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44306000 1819.8195 10416.0201 6854.4755 85.8918 -67563.8608 -729.3373 0.0000 0.0000 22079.7822 -27037.2091 312.0206 -49116.9913 -26862.7483 310.3069 66.7676 78.9291 312396.5816 -12.5059 -12.9585 LDB: ============= START OF LOAD BALANCING ============== 28175.9 LDB: ============== END OF LOAD BALANCING =============== 28175.9 LDB: =============== DONE WITH MIGRATION ================ 28175.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28176.2 LDB: Largest compute 137 load 0.036654 is 12.2% of average load 0.299978 LDB: Average compute 0.011307 is 3.8% of average load 0.299978 LDB: TIME 28176.2 LOAD: AVG 0.299978 MAX 0.322538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28176.2 LOAD: AVG 0.299978 MAX 0.322538 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28176.2 LOAD: AVG 0.299978 MAX 0.317814 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28176.2 LDB: =============== DONE WITH MIGRATION ================ 28176.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44306500 -457.023 117.316 349.627 117.316 459.573 349.246 349.627 349.246 385.795 GPRESSURE: 44306500 -354.214 19.2485 250.782 -104.564 435.888 160.384 177.212 374.411 437.444 PRESSAVG: 44306500 -26.0665 -52.331 -1.46367 -52.331 17.1666 -58.2794 -1.46367 -58.2794 24.2035 GPRESSAVG: 44306500 -27.0452 -52.3194 -0.152261 -52.7995 16.302 -56.6134 -4.56842 -56.5758 25.0938 TIMING: 44306500 CPU: 28177.5, 0.00897712/step Wall: 28177.5, 0.00897712/step, 14.1976 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44306500 1848.6652 10217.9326 6883.7366 84.3608 -67502.2661 -669.7979 0.0000 0.0000 22002.0739 -27135.2949 310.9224 -49137.3688 -26964.3316 310.4192 129.4483 173.0394 311638.8542 5.1012 4.7835 PRESSURE: 44307000 250.465 139.323 -358.186 139.323 -32.858 193.06 -358.186 193.06 783.024 GPRESSURE: 44307000 61.7843 -56.0035 -453.252 297.413 -86.0705 40.5148 -259.77 283.725 1031.57 PRESSAVG: 44307000 21.7981 -64.194 36.7365 -64.194 -20.0956 4.57351 36.7365 4.57351 11.9031 GPRESSAVG: 44307000 21.1898 -64.2992 38.2281 -64.6069 -21.311 5.31469 38.1387 2.29318 11.8101 TIMING: 44307000 CPU: 28182, 0.00891921/step Wall: 28182, 0.0089192/step, 14.1047 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44307000 1847.8685 10307.0373 6874.6000 89.2904 -67548.7301 -689.4468 0.0000 0.0000 21941.2172 -27178.1635 310.0624 -49119.3806 -27005.4142 310.3431 333.5438 335.7600 309616.5177 4.5352 3.8963 PRESSURE: 44307500 -49.5714 -42.8356 -70.9774 -42.8356 -217.344 -288.729 -70.9774 -288.729 198.241 GPRESSURE: 44307500 -102.512 52.1097 23.8256 -59.0566 -183.192 -295.279 25.2535 -95.0534 199.898 PRESSAVG: 44307500 -24.164 -35.739 6.71446 -35.739 23.8924 -7.51719 6.71446 -7.51719 7.9696 GPRESSAVG: 44307500 -23.6255 -36.1536 6.3966 -36.6618 21.9886 -8.06824 8.13396 -5.12331 7.64682 TIMING: 44307500 CPU: 28186.4, 0.00887639/step Wall: 28186.4, 0.00887639/step, 14.0358 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44307500 1867.1627 10247.0162 6851.4117 86.0026 -67691.4610 -753.5963 0.0000 0.0000 21895.9736 -27497.4906 309.4231 -49393.4642 -27322.9406 308.6424 -22.8915 -28.6016 310639.7675 2.5660 2.0033 LDB: ============= START OF LOAD BALANCING ============== 28190.2 LDB: ============== END OF LOAD BALANCING =============== 28190.2 LDB: =============== DONE WITH MIGRATION ================ 28190.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28190.5 LDB: Largest compute 2485 load 0.036947 is 12.3% of average load 0.301376 LDB: Average compute 0.011351 is 3.8% of average load 0.301376 LDB: TIME 28190.5 LOAD: AVG 0.301376 MAX 0.328243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28190.5 LOAD: AVG 0.301376 MAX 0.328243 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28190.5 LOAD: AVG 0.301376 MAX 0.318129 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28190.5 LDB: =============== DONE WITH MIGRATION ================ 28190.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44308000 -226.167 188.022 -52.8171 188.022 29.3189 0.577483 -52.8171 0.577483 -263.058 GPRESSURE: 44308000 -182.985 216.892 41.0205 236.041 16.4823 54.0297 130.736 -35.085 -236.658 PRESSAVG: 44308000 26.752 -22.3371 -7.03825 -22.3371 -46.3613 27.9358 -7.03825 27.9358 19.0965 GPRESSAVG: 44308000 26.0027 -21.7382 -5.97766 -22.0436 -45.1555 29.2064 -8.78318 28.7327 21.0676 TIMING: 44308000 CPU: 28190.9, 0.00900061/step Wall: 28190.9, 0.00900061/step, 14.231 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44308000 1904.2165 10189.1286 6839.3207 89.0101 -67476.7012 -726.7059 0.0000 0.0000 21701.6142 -27480.1169 306.6765 -49181.7312 -27325.4697 308.0295 -153.3022 -134.3867 311111.3705 -0.1709 0.6382 PRESSURE: 44308500 -43.954 -262.066 134.771 -262.066 -202.293 -302.402 134.771 -302.402 -244.871 GPRESSURE: 44308500 -94.0681 -247.915 125.591 -145.847 -87.7918 -124.746 52.7547 -44.7758 -255.175 PRESSAVG: 44308500 45.5037 -106.736 7.11063 -106.736 -58.6809 -32.7314 7.11063 -32.7314 -3.05156 GPRESSAVG: 44308500 45.9778 -108.441 5.46767 -105.277 -60.3445 -32.3378 7.78557 -33.5244 -2.83672 TIMING: 44308500 CPU: 28195.4, 0.00895448/step Wall: 28195.4, 0.00895448/step, 14.1568 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44308500 1807.1331 10334.0055 6817.8366 87.5242 -67659.4576 -615.8649 0.0000 0.0000 22191.4051 -27037.4180 313.5980 -49228.8231 -26866.5442 309.2593 -163.7061 -145.6784 310846.4968 -5.4096 -5.7345 PRESSURE: 44309000 237.703 96.9899 46.6417 96.9899 -138.207 -305.553 46.6417 -305.553 281.526 GPRESSURE: 44309000 222.645 -148.571 -18.4213 128.102 -194.888 -313.57 -180.224 -177.938 338.232 PRESSAVG: 44309000 -25.4906 -17.7827 -63.441 -17.7827 -20.0445 66.6533 -63.441 66.6533 -14.4175 GPRESSAVG: 44309000 -24.8568 -17.2433 -64.1029 -17.6867 -20.0235 65.7332 -63.7941 63.9492 -13.9635 TIMING: 44309000 CPU: 28199.9, 0.0089517/step Wall: 28199.9, 0.00895171/step, 14.1512 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44309000 1848.5295 10289.9774 6799.1889 83.8216 -67156.7124 -718.3146 0.0000 0.0000 22046.9189 -26806.5908 311.5561 -48853.5097 -26629.7437 312.1051 127.0070 121.9965 311748.8201 -19.9842 -19.6146 LDB: ============= START OF LOAD BALANCING ============== 28204.5 LDB: ============== END OF LOAD BALANCING =============== 28204.5 LDB: =============== DONE WITH MIGRATION ================ 28204.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28204.9 LDB: Largest compute 2492 load 0.040502 is 13.5% of average load 0.300527 LDB: Average compute 0.011358 is 3.8% of average load 0.300527 LDB: TIME 28204.9 LOAD: AVG 0.300527 MAX 0.32147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28204.9 LOAD: AVG 0.300527 MAX 0.32147 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28204.9 LOAD: AVG 0.300527 MAX 0.318363 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28204.9 LDB: =============== DONE WITH MIGRATION ================ 28204.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44309500 -245.316 -38.764 -189.168 -38.764 -26.2095 86.7209 -189.168 86.7209 234.697 GPRESSURE: 44309500 -137.793 124.913 -205.129 -142.677 -45.5596 31.7746 -178.801 -28.9507 199.26 PRESSAVG: 44309500 19.7482 -2.32461 1.87338 -2.32461 -36.5056 -21.1456 1.87338 -21.1456 5.03812 GPRESSAVG: 44309500 18.1749 0.162098 5.35007 -1.86293 -38.895 -21.7862 3.74773 -21.5641 3.37607 TIMING: 44309500 CPU: 28204.4, 0.00898959/step Wall: 28204.4, 0.00898958/step, 14.2098 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44309500 1896.4539 10346.4320 6854.4045 91.4953 -67107.5328 -796.7389 0.0000 0.0000 22028.3766 -26687.1094 311.2941 -48715.4860 -26524.3199 311.6582 -12.2761 5.3025 312017.1883 -3.9064 -5.7813 WRITING COORDINATES TO DCD FILE AT STEP 44310000 WRITING COORDINATES TO RESTART FILE AT STEP 44310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44310000 -69.7462 -381.913 -336.411 -381.913 -492.319 -519.824 -336.411 -519.824 219.991 GPRESSURE: 44310000 -176.632 -358.71 -422.039 -272.419 -391.803 -543.507 -272.132 -463.867 292.528 PRESSAVG: 44310000 -32.6202 -33.9195 -74.6794 -33.9195 73.7578 -7.31163 -74.6794 -7.31163 -14.9818 GPRESSAVG: 44310000 -33.375 -34.9786 -76.4305 -35.435 73.5816 -7.93281 -74.1895 -7.94258 -13.8525 TIMING: 44310000 CPU: 28208.8, 0.00893762/step Wall: 28208.8, 0.00893763/step, 14.1264 hours remaining, 3732.339844 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: 44310000 1948.5292 10489.3020 6816.7163 77.4804 -67595.4743 -739.9648 0.0000 0.0000 22024.9060 -26978.5053 311.2451 -49003.4113 -26814.5887 311.5920 -114.0249 -91.9689 311160.2374 8.7186 8.7847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44310000 PRESSURE: 44310500 370.788 -293.663 286.158 -293.663 200.064 -51.538 286.158 -51.538 59.9472 GPRESSURE: 44310500 320.571 -350.312 217.221 -272.58 340.889 -0.664033 175.64 -148.388 56.476 PRESSAVG: 44310500 -39.4705 -59.727 -38.4559 -59.727 37.1232 36.5798 -38.4559 36.5798 21.7377 GPRESSAVG: 44310500 -41.9848 -59.8594 -38.4828 -60.3307 37.9387 36.3605 -41.1575 35.6898 21.5474 TIMING: 44310500 CPU: 28213.3, 0.00893237/step Wall: 28213.3, 0.00893237/step, 14.1169 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44310500 1908.7004 10370.5533 6848.8125 81.1573 -67660.0132 -612.9178 0.0000 0.0000 22186.7483 -26876.9592 313.5321 -49063.7075 -26705.0239 311.3884 210.2661 239.3120 311672.5431 6.4635 5.8338 LDB: ============= START OF LOAD BALANCING ============== 28218.9 LDB: ============== END OF LOAD BALANCING =============== 28218.9 LDB: =============== DONE WITH MIGRATION ================ 28218.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28219.2 LDB: Largest compute 116 load 0.039035 is 13.0% of average load 0.301382 LDB: Average compute 0.011332 is 3.8% of average load 0.301382 LDB: TIME 28219.2 LOAD: AVG 0.301382 MAX 0.329825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28219.2 LOAD: AVG 0.301382 MAX 0.329825 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28219.2 LOAD: AVG 0.301382 MAX 0.319336 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28219.2 LDB: =============== DONE WITH MIGRATION ================ 28219.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44311000 -235.926 -236.682 194.968 -236.682 -469.11 363.278 194.968 363.278 456.689 GPRESSURE: 44311000 -141.888 -259.245 129.808 -83.516 -363.06 329.051 96.136 411.959 311.987 PRESSAVG: 44311000 9.51744 -55.0724 -27.5352 -55.0724 31.0686 59.1517 -27.5352 59.1517 27.317 GPRESSAVG: 44311000 10.6285 -56.757 -27.777 -55.3864 31.2898 58.3833 -27.6612 60.5878 25.6207 TIMING: 44311000 CPU: 28217.8, 0.00902529/step Wall: 28217.8, 0.00902529/step, 14.2625 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44311000 1861.2235 10257.1196 6826.4373 90.5422 -67553.4991 -748.8467 0.0000 0.0000 22120.4588 -27146.5643 312.5954 -49267.0231 -26966.9278 311.2879 -82.7821 -64.3204 311541.0596 22.6343 22.5130 PRESSURE: 44311500 316.316 79.9677 93.9796 79.9677 37.2207 355.559 93.9796 355.559 -440.311 GPRESSURE: 44311500 359.077 55.6457 106.517 270.717 68.1407 231.716 65.7559 209.576 -420.459 PRESSAVG: 44311500 -24.5735 -105.06 -26.0758 -105.06 -25.9341 -17.7246 -26.0758 -17.7246 2.42589 GPRESSAVG: 44311500 -22.2163 -106.02 -25.1331 -102.28 -24.7651 -18.2064 -27.4159 -19.023 4.28007 TIMING: 44311500 CPU: 28222.3, 0.00888736/step Wall: 28222.3, 0.00888736/step, 14.0433 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44311500 1858.9133 10208.2673 6876.8045 79.1263 -67523.1715 -652.0971 0.0000 0.0000 21833.0754 -27319.0818 308.5342 -49152.1572 -27153.9683 310.0778 -28.9247 2.2531 311301.7983 -16.0272 -14.2338 PRESSURE: 44312000 -89.0312 329.784 75.9814 329.784 727.042 271.707 75.9814 271.707 -578.718 GPRESSURE: 44312000 -69.9111 253.041 -16.729 243.394 557.183 116.431 -91.6464 252.66 -446.439 PRESSAVG: 44312000 7.77473 -31.2494 -13.8931 -31.2494 -9.00767 37.8689 -13.8931 37.8689 -0.699539 GPRESSAVG: 44312000 9.05114 -29.5382 -14.007 -31.3521 -11.459 38.6383 -11.6969 38.5258 -1.62703 TIMING: 44312000 CPU: 28226.7, 0.00888283/step Wall: 28226.7, 0.00888283/step, 14.0349 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44312000 1860.3437 10317.3869 6847.0305 104.2029 -67505.8173 -747.5190 0.0000 0.0000 21947.6054 -27176.7669 310.1527 -49124.3723 -26998.9001 310.5159 19.7643 13.6108 310331.9400 -0.6442 -1.3450 PRESSURE: 44312500 36.2955 -23.8629 -188.372 -23.8629 84.1785 -83.182 -188.372 -83.182 -922.946 GPRESSURE: 44312500 1.75688 -148.658 -181.785 -61.0693 90.4764 -18.2848 -343.969 53.1871 -809.383 PRESSAVG: 44312500 2.88127 -6.14149 -31.5222 -6.14149 27.2105 -14.4038 -31.5222 -14.4038 -23.6454 GPRESSAVG: 44312500 3.01549 -8.43036 -33.7031 -6.78148 26.4386 -13.3401 -33.1369 -14.2757 -23.0718 TIMING: 44312500 CPU: 28231.2, 0.00891532/step Wall: 28231.2, 0.00891532/step, 14.085 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44312500 1822.6616 10343.6695 6829.0947 75.8565 -67417.4506 -989.7911 0.0000 0.0000 22134.4035 -27201.5559 312.7924 -49335.9594 -27030.1306 309.7429 -267.4906 -239.0498 310820.7207 2.1488 2.1274 LDB: ============= START OF LOAD BALANCING ============== 28233.1 LDB: ============== END OF LOAD BALANCING =============== 28233.1 LDB: =============== DONE WITH MIGRATION ================ 28233.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28233.5 LDB: Largest compute 101 load 0.037414 is 12.4% of average load 0.302228 LDB: Average compute 0.011408 is 3.8% of average load 0.302228 LDB: TIME 28233.5 LOAD: AVG 0.302228 MAX 0.328499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28233.5 LOAD: AVG 0.302228 MAX 0.328499 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28233.5 LOAD: AVG 0.302228 MAX 0.319632 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28233.5 LDB: =============== DONE WITH MIGRATION ================ 28233.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44313000 -59.6546 390.171 167.949 390.171 562.709 -29.4486 167.949 -29.4486 61.9967 GPRESSURE: 44313000 121.095 418.307 -24.4675 281.53 466.161 33.4024 -11.0326 30.1227 64.4408 PRESSAVG: 44313000 38.3334 -32.3154 -8.73214 -32.3154 59.7699 -3.11019 -8.73214 -3.11019 21.7492 GPRESSAVG: 44313000 39.7914 -31.5258 -8.93692 -33.2139 59.6666 -0.38318 -7.17119 -2.23043 20.1886 TIMING: 44313000 CPU: 28235.6, 0.00897675/step Wall: 28235.6, 0.00897675/step, 14.1808 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44313000 1808.4604 10272.9022 6807.8313 76.7773 -67709.6625 -589.1693 0.0000 0.0000 21868.5446 -27464.3161 309.0354 -49332.8607 -27289.8609 309.3493 188.3505 217.2324 309962.5487 39.9508 39.8822 PRESSURE: 44313500 -403.96 -650.86 260.39 -650.86 -229.766 86.6428 260.39 86.6428 -34.6066 GPRESSURE: 44313500 -362.287 -517.59 276.679 -634.366 -301.926 -28.8112 147.339 46.7717 52.7703 PRESSAVG: 44313500 40.541 -69.7591 -1.18716 -69.7591 -9.55721 28.2575 -1.18716 28.2575 -14.7404 GPRESSAVG: 44313500 40.4242 -70.1681 -1.19024 -69.8936 -7.89147 27.2584 -3.19932 27.576 -14.9502 TIMING: 44313500 CPU: 28240.1, 0.00891073/step Wall: 28240.1, 0.00891073/step, 14.0752 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44313500 1871.8168 10314.9666 6805.3349 76.0869 -67680.0107 -786.3775 0.0000 0.0000 21793.1443 -27605.0387 307.9699 -49398.1829 -27435.2424 309.0387 -222.7773 -203.8144 311796.8697 5.4145 5.8608 PRESSURE: 44314000 633.322 -155.048 204.416 -155.048 521.429 -168.051 204.416 -168.051 399.548 GPRESSURE: 44314000 457.458 -228.632 220.063 -138.563 668.61 -186.08 165.038 -77.334 484.942 PRESSAVG: 44314000 27.2755 -51.8976 34.9849 -51.8976 -39.0789 -35.7186 34.9849 -35.7186 -13.6899 GPRESSAVG: 44314000 24.9142 -51.7698 35.3248 -52.3894 -38.3528 -35.57 36.852 -34.0587 -12.8817 TIMING: 44314000 CPU: 28244.6, 0.00892957/step Wall: 28244.6, 0.00892957/step, 14.1038 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44314000 1871.7675 10270.6788 6829.5852 79.8050 -67889.6664 -589.0953 0.0000 0.0000 21927.0721 -27499.8530 309.8625 -49426.9251 -27327.5475 308.2870 518.0997 537.0033 310769.2890 -8.4978 -8.7735 LDB: ============= START OF LOAD BALANCING ============== 28247.4 LDB: ============== END OF LOAD BALANCING =============== 28247.4 LDB: =============== DONE WITH MIGRATION ================ 28247.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28247.8 LDB: Largest compute 2513 load 0.039271 is 13.1% of average load 0.300494 LDB: Average compute 0.011346 is 3.8% of average load 0.300494 LDB: TIME 28247.8 LOAD: AVG 0.300494 MAX 0.328258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3732.34 MB LDB: TIME 28247.8 LOAD: AVG 0.300494 MAX 0.328258 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: TIME 28247.8 LOAD: AVG 0.300494 MAX 0.318357 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3732.34 MB LDB: ============== END OF LOAD BALANCING =============== 28247.8 LDB: =============== DONE WITH MIGRATION ================ 28247.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44314500 33.5333 -145.049 283.014 -145.049 -99.2053 239.437 283.014 239.437 -55.438 GPRESSURE: 44314500 31.7158 -194.524 336.402 -51.5789 -18.1554 92.3107 33.1697 247.411 -77.8864 PRESSAVG: 44314500 65.6522 -43.4957 -29.6992 -43.4957 -61.5598 -123.443 -29.6992 -123.443 31.865 GPRESSAVG: 44314500 66.5721 -44.0403 -29.3384 -42.2726 -64.1729 -124.395 -31.7181 -124.263 32.2588 TIMING: 44314500 CPU: 28249, 0.00893377/step Wall: 28249, 0.00893377/step, 14.1091 hours remaining, 3732.339844 MB of memory in use. ENERGY: 44314500 1910.6190 10412.2952 6870.7033 75.4150 -67796.4646 -542.5350 0.0000 0.0000 21917.3605 -27152.6066 309.7253 -49069.9671 -26982.6564 309.5351 -40.3700 -21.4420 310415.4062 11.9858 11.5526 WRITING COORDINATES TO DCD FILE AT STEP 44315000 WRITING COORDINATES TO RESTART FILE AT STEP 44315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44315000 -159.382 -207.112 350.671 -207.112 343.673 155.584 350.671 155.584 -205.281 GPRESSURE: 44315000 -117.351 -183.087 366.801 -167.221 277.86 36.5185 238.454 95.9892 -179.165 PRESSAVG: 44315000 34.7751 -44.0651 -40.0527 -44.0651 -9.91483 -24.5137 -40.0527 -24.5137 -11.1475 GPRESSAVG: 44315000 35.241 -44.294 -40.719 -47.8367 -9.85235 -24.0942 -39.2945 -25.2464 -11.4665 TIMING: 44315000 CPU: 28253.6, 0.00907024/step Wall: 28253.6, 0.00907024/step, 14.3234 hours remaining, 3738.339844 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: 44315000 1849.2541 10344.0626 6860.1705 81.5185 -67766.5662 -572.4894 0.0000 0.0000 21969.0316 -27235.0183 310.4555 -49204.0498 -27064.4741 310.5473 -6.9965 -6.2188 310248.9254 4.5709 4.6407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44315000 PRESSURE: 44315500 -537.207 -227.907 121.506 -227.907 -629.674 93.941 121.506 93.941 -566.705 GPRESSURE: 44315500 -567.892 -342.445 111.271 -217.513 -573.665 160.564 259.818 190.889 -570.863 PRESSAVG: 44315500 44.6485 -47.5141 25.9269 -47.5141 -50.4923 -28.9588 25.9269 -28.9588 -17.3849 GPRESSAVG: 44315500 45.6905 -46.6253 25.1041 -49.0814 -49.8443 -29.1341 25.7269 -31.2567 -16.7218 TIMING: 44315500 CPU: 28258, 0.00895456/step Wall: 28258, 0.00895456/step, 14.1395 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44315500 1862.7585 10232.6115 6872.6063 79.7601 -67654.7310 -709.8423 0.0000 0.0000 21902.3177 -27414.5190 309.5127 -49316.8368 -27239.5705 309.6219 -577.8621 -570.8069 310706.7680 -7.7429 -6.9585 LDB: ============= START OF LOAD BALANCING ============== 28261.8 LDB: ============== END OF LOAD BALANCING =============== 28261.8 LDB: =============== DONE WITH MIGRATION ================ 28261.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28262.2 LDB: Largest compute 280 load 0.040211 is 13.3% of average load 0.301722 LDB: Average compute 0.011374 is 3.8% of average load 0.301722 LDB: TIME 28262.2 LOAD: AVG 0.301722 MAX 0.329008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3738.34 MB LDB: TIME 28262.2 LOAD: AVG 0.301722 MAX 0.329008 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3738.34 MB LDB: TIME 28262.2 LOAD: AVG 0.301722 MAX 0.319652 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3738.34 MB LDB: ============== END OF LOAD BALANCING =============== 28262.2 LDB: =============== DONE WITH MIGRATION ================ 28262.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44316000 -360.138 94.9778 -237.895 94.9778 112.109 -133.874 -237.895 -133.874 -559.432 GPRESSURE: 44316000 -420.92 -70.912 -243.538 204.041 116.771 -146.438 -86.7214 -27.3591 -503.844 PRESSAVG: 44316000 -30.1306 0.74357 26.1214 0.74357 -9.71137 20.1763 26.1214 20.1763 9.07612 GPRESSAVG: 44316000 -29.4142 -1.61217 27.2774 2.72126 -9.87138 22.1947 24.8818 20.264 10.0248 TIMING: 44316000 CPU: 28262.5, 0.00901411/step Wall: 28262.5, 0.00901411/step, 14.2323 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44316000 1814.7478 10304.0689 6864.2784 84.7401 -67556.7249 -881.1632 0.0000 0.0000 21926.7977 -27443.2552 309.8586 -49370.0529 -27265.0346 309.2798 -269.1538 -269.3311 309877.3434 -10.2553 -9.7536 PRESSURE: 44316500 -281.447 88.5235 117.509 88.5235 -521.951 -71.2471 117.509 -71.2471 -459.429 GPRESSURE: 44316500 -243.591 -91.2512 36.6517 85.2356 -357.737 36.8265 62.0367 -108.327 -580.505 PRESSAVG: 44316500 3.33632 18.4722 -69.6355 18.4722 6.62464 22.0479 -69.6355 22.0479 -11.0483 GPRESSAVG: 44316500 2.34189 18.4584 -68.6614 19.0553 9.31588 23.9165 -69.6754 21.3793 -9.62125 TIMING: 44316500 CPU: 28267.1, 0.00900265/step Wall: 28267.1, 0.00900265/step, 14.2129 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44316500 1884.5303 10302.0069 6844.4243 71.6640 -67620.4901 -817.9997 0.0000 0.0000 21803.0609 -27532.8034 308.1101 -49335.8643 -27367.9395 308.5750 -420.9420 -393.9441 310975.7295 -0.3624 0.6788 PRESSURE: 44317000 225.494 222.457 442.659 222.457 450.37 -23.4909 442.659 -23.4909 106.542 GPRESSURE: 44317000 216.729 148.265 150.972 312.236 383.515 -70.6097 347.34 10.6666 255.659 PRESSAVG: 44317000 -9.9785 -3.43686 23.0692 -3.43686 -30.7229 -34.4519 23.0692 -34.4519 -45.0817 GPRESSAVG: 44317000 -10.3 -5.85489 21.3093 -0.898067 -31.6575 -33.7387 24.9845 -31.2557 -45.1251 TIMING: 44317000 CPU: 28271.5, 0.00894083/step Wall: 28271.5, 0.00894083/step, 14.1141 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44317000 1831.1722 10363.7524 6870.4640 96.4247 -67467.1492 -480.4355 0.0000 0.0000 21795.2736 -26990.4977 308.0000 -48785.7713 -26809.2300 309.1763 260.8021 285.3011 311364.1178 -28.5944 -29.0275 LDB: ============= START OF LOAD BALANCING ============== 28276.1 LDB: ============== END OF LOAD BALANCING =============== 28276.1 LDB: =============== DONE WITH MIGRATION ================ 28276.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28276.5 LDB: Largest compute 2550 load 0.038225 is 12.7% of average load 0.301059 LDB: Average compute 0.011339 is 3.8% of average load 0.301059 LDB: TIME 28276.5 LOAD: AVG 0.301059 MAX 0.323681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3738.34 MB LDB: TIME 28276.5 LOAD: AVG 0.301059 MAX 0.323681 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3738.34 MB LDB: TIME 28276.5 LOAD: AVG 0.301059 MAX 0.318788 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3738.34 MB LDB: ============== END OF LOAD BALANCING =============== 28276.5 LDB: =============== DONE WITH MIGRATION ================ 28276.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44317500 -397.651 137.788 103.817 137.788 164.748 -110.224 103.817 -110.224 -1233.98 GPRESSURE: 44317500 -342.837 17.1147 135.767 159.004 159.371 1.40312 4.28999 -203.09 -1233 PRESSAVG: 44317500 -28.9984 -50.7363 -9.29639 -50.7363 18.4927 10.677 -9.29639 10.677 -21.594 GPRESSAVG: 44317500 -31.7621 -50.3983 -5.92112 -50.8353 18.3849 10.13 -12.6913 9.46513 -20.0579 TIMING: 44317500 CPU: 28276, 0.00893186/step Wall: 28276, 0.00893186/step, 14.0987 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44317500 1874.1739 10387.6405 6899.7416 93.4489 -67908.2082 -380.6392 0.0000 0.0000 21880.8043 -27153.0382 309.2087 -49033.8425 -26986.9890 311.1635 -488.9627 -472.1552 312447.1691 -10.6999 -11.1450 PRESSURE: 44318000 -462.326 -115.031 -229.927 -115.031 -283.618 -274.432 -229.927 -274.432 92.5982 GPRESSURE: 44318000 -284.919 -82.0676 -205.121 33.3486 -253.882 -327.952 -87.7379 -230.047 -21.2028 PRESSAVG: 44318000 -36.9885 -6.85036 -27.2799 -6.85036 68.264 30.1349 -27.2799 30.1349 -23.4434 GPRESSAVG: 44318000 -37.8246 -6.07264 -27.6656 -7.49591 67.9569 30.9676 -27.1342 28.7336 -22.2923 TIMING: 44318000 CPU: 28280.5, 0.00894059/step Wall: 28280.5, 0.00894059/step, 14.1112 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44318000 1882.7581 10375.8397 6943.1315 80.4851 -67721.0952 -535.6796 0.0000 0.0000 21807.5989 -27166.9616 308.1742 -48974.5605 -26996.6515 309.9387 -217.7818 -186.6680 313258.8071 2.6107 2.6134 PRESSURE: 44318500 -525.959 -46.0262 -150.577 -46.0262 477.721 -247.008 -150.577 -247.008 657.319 GPRESSURE: 44318500 -432.543 102.621 -188.244 144.519 337.019 -264.442 -136.584 -160.078 752.205 PRESSAVG: 44318500 -89.871 -85.6656 -42.902 -85.6656 115.011 9.19217 -42.902 9.19217 -20.6708 GPRESSAVG: 44318500 -90.8418 -84.877 -44.0885 -84.3808 114.96 10.5623 -43.0515 10.6165 -22.02 TIMING: 44318500 CPU: 28284.9, 0.00891818/step Wall: 28284.9, 0.00891818/step, 14.0746 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44318500 1878.7862 10250.6274 6829.0819 81.3755 -67638.3991 -687.6763 0.0000 0.0000 22118.8914 -27167.3131 312.5732 -49286.2045 -26997.9122 310.0444 203.0271 218.8934 311213.7099 1.4899 0.6995 LDB: ============= START OF LOAD BALANCING ============== 28290.4 LDB: ============== END OF LOAD BALANCING =============== 28290.4 LDB: =============== DONE WITH MIGRATION ================ 28290.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28290.8 LDB: Largest compute 2550 load 0.039062 is 13.0% of average load 0.300896 LDB: Average compute 0.011348 is 3.8% of average load 0.300896 LDB: TIME 28290.8 LOAD: AVG 0.300896 MAX 0.327273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3738.34 MB LDB: TIME 28290.8 LOAD: AVG 0.300896 MAX 0.327273 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3738.34 MB LDB: TIME 28290.8 LOAD: AVG 0.300896 MAX 0.317738 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3738.34 MB LDB: ============== END OF LOAD BALANCING =============== 28290.8 LDB: =============== DONE WITH MIGRATION ================ 28290.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44319000 -624.877 -318.473 155.964 -318.473 -768.91 319.614 155.964 319.614 -175.318 GPRESSURE: 44319000 -568.996 -386.322 158.937 -392.991 -831.399 280.684 71.5091 291.286 -64.569 PRESSAVG: 44319000 -29.8511 -23.5305 -53.9385 -23.5305 -34.9351 -9.64384 -53.9385 -9.64384 36.8307 GPRESSAVG: 44319000 -28.9367 -21.6945 -52.4152 -24.9854 -36.3858 -9.53997 -53.7195 -9.45131 37.1574 TIMING: 44319000 CPU: 28289.4, 0.00898833/step Wall: 28289.4, 0.00898833/step, 14.1841 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44319000 1852.7035 10311.9373 6861.4996 77.3543 -67624.5281 -673.9963 0.0000 0.0000 21877.5292 -27317.5005 309.1624 -49195.0297 -27147.0506 309.2801 -523.0350 -488.3214 311301.3631 -9.3185 -9.3884 PRESSURE: 44319500 -409.354 -175.904 113.544 -175.904 -372.188 -272.39 113.544 -272.39 -588.04 GPRESSURE: 44319500 -412.629 -170.162 187.975 -150.664 -352.372 -192.027 39.1409 -351.494 -511.192 PRESSAVG: 44319500 15.7711 -80.5044 42.2202 -80.5044 11.8716 13.44 42.2202 13.44 14.618 GPRESSAVG: 44319500 14.7372 -78.7892 42.8628 -77.5044 11.9829 13.1915 41.8522 11.8069 13.61 TIMING: 44319500 CPU: 28293.9, 0.00892945/step Wall: 28293.9, 0.00892945/step, 14.0899 hours remaining, 3738.339844 MB of memory in use. ENERGY: 44319500 1914.3001 10330.6766 6923.6342 88.6866 -67658.9131 -619.6778 0.0000 0.0000 21822.9849 -27198.3084 308.3916 -49021.2934 -27029.7637 309.7628 -456.5273 -425.3978 310901.1084 14.0869 13.4434 WRITING COORDINATES TO DCD FILE AT STEP 44320000 WRITING COORDINATES TO RESTART FILE AT STEP 44320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44320000 -27.4454 86.7365 -105.361 86.7365 262.091 226.926 -105.361 226.926 292.561 GPRESSURE: 44320000 363.75 46.0094 -127.432 14.2739 192.891 307.092 -72.0222 53.854 -5.75684 PRESSAVG: 44320000 -43.0373 -70.188 -19.9284 -70.188 23.9999 -47.8107 -19.9284 -47.8107 -13.7676 GPRESSAVG: 44320000 -42.1352 -68.6178 -18.512 -69.7601 24.0701 -49.6436 -21.7051 -49.3523 -12.4241 TIMING: 44320000 CPU: 28298.3, 0.00892154/step Wall: 28298.3, 0.00892154/step, 14.0762 hours remaining, 3744.339844 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: 44320000 1876.4346 10347.2259 6922.7384 73.2919 -67826.5487 -381.0164 0.0000 0.0000 21713.3267 -27274.5475 306.8420 -48987.8742 -27101.2207 309.6534 175.7355 183.6281 311551.7866 -10.9350 -10.1631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44320000 PRESSURE: 44320500 -230.705 -392.56 112.825 -392.56 -102.579 -282.912 112.825 -282.912 -156.725 GPRESSURE: 44320500 -357.864 -325.17 -49.985 -388.256 -132.283 -203.788 36.8123 -306.406 10.3617 PRESSAVG: 44320500 -9.15276 -29.6338 -22.9288 -29.6338 2.48684 34.9445 -22.9288 34.9445 9.40641 GPRESSAVG: 44320500 -7.89908 -30.6691 -24.497 -31.7697 1.94021 33.291 -22.9004 33.2183 10.88 TIMING: 44320500 CPU: 28302.8, 0.00888799/step Wall: 28302.8, 0.00888798/step, 14.022 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44320500 1878.2082 10428.8008 6837.7853 81.5461 -67666.8174 -656.5368 0.0000 0.0000 22068.9525 -27028.0613 311.8675 -49097.0138 -26867.8594 309.2517 -163.3361 -159.9287 311143.6401 0.9135 1.6404 LDB: ============= START OF LOAD BALANCING ============== 28304.7 LDB: ============== END OF LOAD BALANCING =============== 28304.7 LDB: =============== DONE WITH MIGRATION ================ 28304.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28305.1 LDB: Largest compute 2493 load 0.037721 is 12.5% of average load 0.300617 LDB: Average compute 0.011337 is 3.8% of average load 0.300617 LDB: TIME 28305.1 LOAD: AVG 0.300617 MAX 0.321358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28305.1 LOAD: AVG 0.300617 MAX 0.321358 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28305.1 LOAD: AVG 0.300617 MAX 0.318648 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28305.1 LDB: =============== DONE WITH MIGRATION ================ 28305.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44321000 423.636 -178.73 180.064 -178.73 -559.528 -216.086 180.064 -216.086 48.5226 GPRESSURE: 44321000 455.571 -164.518 149.214 -210.735 -414.181 -57.6476 -5.28904 -89.2753 -40.1658 PRESSAVG: 44321000 -37.9716 -83.3423 4.22404 -83.3423 79.2674 -4.69437 4.22404 -4.69437 -12.8376 GPRESSAVG: 44321000 -39.1595 -84.0627 3.25392 -82.4008 80.4861 -5.40056 4.54841 -4.24664 -14.038 TIMING: 44321000 CPU: 28307.2, 0.00892116/step Wall: 28307.2, 0.00892116/step, 14.0731 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44321000 1870.4150 10438.7353 6888.0751 77.9395 -67716.9964 -632.0354 0.0000 0.0000 22017.6347 -27056.2323 311.1423 -49073.8670 -26872.1293 310.5408 -29.1232 0.4079 311448.7164 9.4861 9.0962 PRESSURE: 44321500 -488.874 -107.643 -139.344 -107.643 -411.904 -14.5761 -139.344 -14.5761 -921.426 GPRESSURE: 44321500 -521.928 -83.2225 21.5466 -185.284 -480.218 -228.577 -292.541 36.3844 -697.995 PRESSAVG: 44321500 59.7173 -103.889 59.287 -103.889 2.1992 18.8859 59.287 18.8859 -19.0779 GPRESSAVG: 44321500 60.16 -104.245 60.2707 -103.898 -1.48131 17.9455 59.6188 18.8618 -21.1482 TIMING: 44321500 CPU: 28311.7, 0.00892076/step Wall: 28311.7, 0.00892076/step, 14.0713 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44321500 1907.6838 10254.9733 6814.6106 84.4861 -67565.6611 -714.6598 0.0000 0.0000 21845.2177 -27373.3494 308.7058 -49218.5671 -27194.7842 309.9331 -607.4010 -566.7137 312190.2028 14.2795 12.5102 PRESSURE: 44322000 58.7517 91.9157 16.8002 91.9157 -385.84 374.252 16.8002 374.252 -444.741 GPRESSURE: 44322000 2.14644 -62.5471 32.3427 119.632 -310.474 456.783 111.957 478.564 -401.681 PRESSAVG: 44322000 20.3982 -66.6791 -6.50142 -66.6791 -13.875 16.2079 -6.50142 16.2079 3.64808 GPRESSAVG: 44322000 20.5803 -68.0002 -8.1385 -65.4142 -13.636 15.5741 -6.13405 17.7925 4.02855 TIMING: 44322000 CPU: 28316.2, 0.00892065/step Wall: 28316.2, 0.00892065/step, 14.0698 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44322000 1898.2615 10277.7300 6857.1701 93.5322 -67413.1919 -778.3395 0.0000 0.0000 21887.7688 -27177.0688 309.3071 -49064.8376 -27001.6341 310.5552 -257.2766 -236.6694 311218.2846 3.3904 3.6576 LDB: ============= START OF LOAD BALANCING ============== 28319 LDB: ============== END OF LOAD BALANCING =============== 28319 LDB: =============== DONE WITH MIGRATION ================ 28319 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28319.4 LDB: Largest compute 280 load 0.039226 is 13.0% of average load 0.301019 LDB: Average compute 0.011327 is 3.8% of average load 0.301019 LDB: TIME 28319.4 LOAD: AVG 0.301019 MAX 0.330573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28319.4 LOAD: AVG 0.301019 MAX 0.330573 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28319.4 LOAD: AVG 0.301019 MAX 0.318048 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28319.4 LDB: =============== DONE WITH MIGRATION ================ 28319.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44322500 45.3917 -427.897 252.521 -427.897 -112.746 -55.949 252.521 -55.949 350.768 GPRESSURE: 44322500 68.8176 -326.335 131.884 -402.774 -59.3312 7.7703 230.739 -243.686 275.932 PRESSAVG: 44322500 29.6783 -1.02909 -30.4282 -1.02909 -71.5247 -53.5952 -30.4282 -53.5952 -1.20736 GPRESSAVG: 44322500 32.9384 -1.74124 -29.3339 -3.06237 -69.7068 -56.649 -30.9401 -53.7682 -2.53641 TIMING: 44322500 CPU: 28320.7, 0.00899211/step Wall: 28320.7, 0.00899211/step, 14.1813 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44322500 1894.0874 10199.6800 6827.6408 90.0209 -67800.1387 -455.4112 0.0000 0.0000 22156.0865 -27088.0342 313.0988 -49244.1207 -26913.8942 310.8899 94.4712 95.1394 311669.9240 -14.3513 -13.1016 PRESSURE: 44323000 -103.58 319.288 177.306 319.288 134.656 -267.49 177.306 -267.49 64.1135 GPRESSURE: 44323000 -61.2701 265.903 12.9345 157.757 249.32 -126.165 205.463 -154.494 -83.8743 PRESSAVG: 44323000 -57.119 -8.10515 -5.22521 -8.10515 33.2516 -36.0968 -5.22521 -36.0968 8.18853 GPRESSAVG: 44323000 -56.3336 -6.60011 -5.61243 -7.32958 33.0413 -34.263 -5.14869 -34.2448 8.39982 TIMING: 44323000 CPU: 28325.1, 0.00897039/step Wall: 28325.1, 0.00897039/step, 14.1458 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44323000 1851.2430 10441.5179 6884.8601 86.7257 -67678.8935 -528.9462 0.0000 0.0000 21949.5088 -26993.9843 310.1796 -48943.4931 -26821.8653 310.9620 31.7299 34.7253 310183.1088 -5.2263 -4.9641 PRESSURE: 44323500 40.7957 -263.956 -110.998 -263.956 -18.6068 62.4885 -110.998 62.4885 654.862 GPRESSURE: 44323500 48.1683 -255.064 -144.481 -512.544 120.727 67.5583 -4.74299 -49.1922 561.955 PRESSAVG: 44323500 -54.1912 19.4803 -13.3848 19.4803 51.1978 -4.57218 -13.3848 -4.57218 -1.51547 GPRESSAVG: 44323500 -52.6935 19.4635 -13.6924 19.4033 50.9649 -4.25811 -12.9249 -6.5727 -0.996748 TIMING: 44323500 CPU: 28329.6, 0.00893349/step Wall: 28329.6, 0.00893349/step, 14.0864 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44323500 1886.1800 10388.0612 6846.7421 94.1087 -67780.5384 -478.1295 0.0000 0.0000 21926.4820 -27117.0938 309.8542 -49043.5758 -26939.7349 310.2939 225.6837 243.6170 311191.6133 -1.5030 -0.9085 LDB: ============= START OF LOAD BALANCING ============== 28333.3 LDB: ============== END OF LOAD BALANCING =============== 28333.3 LDB: =============== DONE WITH MIGRATION ================ 28333.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28333.7 LDB: Largest compute 2506 load 0.036593 is 12.2% of average load 0.301155 LDB: Average compute 0.011389 is 3.8% of average load 0.301155 LDB: TIME 28333.7 LOAD: AVG 0.301155 MAX 0.322802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28333.7 LOAD: AVG 0.301155 MAX 0.322802 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28333.7 LOAD: AVG 0.301155 MAX 0.31839 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28333.7 LDB: =============== DONE WITH MIGRATION ================ 28333.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44324000 -387.118 212.98 -238.376 212.98 -366.927 -58.8052 -238.376 -58.8052 98.4964 GPRESSURE: 44324000 -291.335 159.497 -140.789 108.848 -490.262 -31.3122 -152.366 28.3667 120.426 PRESSAVG: 44324000 7.01658 -78.6651 -57.5692 -78.6651 45.7199 -70.4633 -57.5692 -70.4633 -14.8913 GPRESSAVG: 44324000 6.39443 -80.6487 -58.1383 -80.572 44.7526 -71.3723 -57.868 -66.7975 -15.0442 TIMING: 44324000 CPU: 28334.1, 0.00900072/step Wall: 28334.1, 0.00900072/step, 14.1911 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44324000 1918.0882 10442.6783 6941.3529 82.7601 -67644.3824 -874.1080 0.0000 0.0000 21974.8977 -27158.7134 310.5384 -49133.6110 -26991.3383 310.4468 -218.5161 -220.3903 309937.8238 12.6151 12.0343 PRESSURE: 44324500 -628.259 -153.084 -25.5548 -153.084 141.279 17.9463 -25.5548 17.9463 504.842 GPRESSURE: 44324500 -628.057 -99.004 -58.0222 -311.505 223.981 103.019 86.6054 121.542 478.848 PRESSAVG: 44324500 -29.8012 -23.7408 -48.2523 -23.7408 73.3827 -27.6467 -48.2523 -27.6467 -1.52558 GPRESSAVG: 44324500 -28.6362 -25.6668 -48.5494 -23.3228 72.1707 -26.7267 -51.1403 -29.0088 -1.00647 TIMING: 44324500 CPU: 28338.6, 0.00903232/step Wall: 28338.6, 0.00903232/step, 14.2397 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44324500 1917.7468 10422.9426 6931.6338 88.1354 -67644.8070 -892.0390 0.0000 0.0000 21998.4851 -27177.9023 310.8717 -49176.3874 -27011.4928 311.2552 5.9540 24.9240 309985.6247 14.0186 14.1760 WRITING COORDINATES TO DCD FILE AT STEP 44325000 WRITING COORDINATES TO RESTART FILE AT STEP 44325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44325000 -89.9133 -101.115 135.839 -101.115 -339.297 42.3928 135.839 42.3928 257.831 GPRESSURE: 44325000 -220.202 -203.348 94.855 80.3178 -379.094 -122.546 204.461 -113.158 416.951 PRESSAVG: 44325000 -48.7741 -69.2116 -46.9049 -69.2116 41.7217 -25.2041 -46.9049 -25.2041 -2.29425 GPRESSAVG: 44325000 -47.9355 -67.7399 -46.2547 -70.4128 45.0846 -25.7047 -48.7419 -24.5103 -2.674 TIMING: 44325000 CPU: 28343.1, 0.00900371/step Wall: 28343.1, 0.00900371/step, 14.1934 hours remaining, 3744.339844 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: 44325000 1821.4928 10412.8515 6884.0000 85.9061 -67458.2409 -875.1763 0.0000 0.0000 21969.3594 -27159.8073 310.4601 -49129.1666 -26992.9906 310.0030 -57.1263 -60.7817 311154.9306 -3.1155 -1.8416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44325000 LDB: ============= START OF LOAD BALANCING ============== 28347.8 LDB: ============== END OF LOAD BALANCING =============== 28347.8 LDB: =============== DONE WITH MIGRATION ================ 28347.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28348.2 LDB: Largest compute 90 load 0.038318 is 12.7% of average load 0.301137 LDB: Average compute 0.011361 is 3.8% of average load 0.301137 LDB: TIME 28348.2 LOAD: AVG 0.301137 MAX 0.328894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28348.2 LOAD: AVG 0.301137 MAX 0.328894 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28348.2 LOAD: AVG 0.301137 MAX 0.319087 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28348.2 LDB: =============== DONE WITH MIGRATION ================ 28348.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44325500 205.963 -254.17 -24.235 -254.17 226.219 -68.1679 -24.235 -68.1679 -229.364 GPRESSURE: 44325500 352.105 -70.9144 44.8225 -35.6061 -0.853442 -62.9836 20.0664 -294.484 -156.545 PRESSAVG: 44325500 -88.0668 22.8509 -38.0843 22.8509 12.9346 -65.9526 -38.0843 -65.9526 -16.8294 GPRESSAVG: 44325500 -89.2753 23.8861 -40.2925 23.2004 12.3227 -62.3589 -38.6848 -66.7358 -15.3282 TIMING: 44325500 CPU: 28347.7, 0.00909086/step Wall: 28347.7, 0.00909086/step, 14.3295 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44325500 1863.4229 10269.2664 6786.4126 90.0363 -67489.3751 -639.6043 0.0000 0.0000 21957.9998 -27161.8414 310.2996 -49119.8412 -26978.4600 310.6296 67.6063 64.9021 310497.8348 -30.6538 -30.7602 PRESSURE: 44326000 -148.566 -470.284 289.811 -470.284 7.59888 203.312 289.811 203.312 -476.58 GPRESSURE: 44326000 -55.8673 -370.148 416.81 -294.757 -19.9785 321.156 248.47 179.068 -487.473 PRESSAVG: 44326000 -23.4396 9.66158 -42.7733 9.66158 1.41978 -15.968 -42.7733 -15.968 -9.60371 GPRESSAVG: 44326000 -24.3653 10.6988 -41.2577 8.02092 -0.163932 -15.1699 -39.8527 -15.3412 -12.027 TIMING: 44326000 CPU: 28352.1, 0.00891323/step Wall: 28352.1, 0.00891323/step, 14.0482 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44326000 1903.9506 10336.1873 6895.6416 81.8663 -67846.5816 -508.4041 0.0000 0.0000 22020.3629 -27116.9769 311.1809 -49137.3398 -26939.0514 311.2673 -205.8490 -187.7728 311073.1666 -10.5412 -12.1854 PRESSURE: 44326500 -357.943 527.308 111.03 527.308 -500.708 -153.187 111.03 -153.187 273.315 GPRESSURE: 44326500 -417.782 305.608 74.4173 524.499 -311.773 -10.221 222.967 -108.907 200.737 PRESSAVG: 44326500 -25.843 -17.6523 21.2325 -17.6523 7.5479 -10.4403 21.2325 -10.4403 -24.735 GPRESSAVG: 44326500 -27.7081 -20.4989 21.2241 -16.8736 9.61641 -10.5072 21.2117 -9.85277 -26.3347 TIMING: 44326500 CPU: 28356.6, 0.00895049/step Wall: 28356.6, 0.00895049/step, 14.1057 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44326500 1933.5739 10459.0159 6849.3062 98.5908 -67717.6298 -591.4972 0.0000 0.0000 22035.4002 -26933.2399 311.3934 -48968.6401 -26757.5446 311.3673 -195.1122 -176.2729 311275.3706 -14.3434 -14.8088 LDB: ============= START OF LOAD BALANCING ============== 28362.1 LDB: ============== END OF LOAD BALANCING =============== 28362.1 LDB: =============== DONE WITH MIGRATION ================ 28362.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28362.5 LDB: Largest compute 137 load 0.037426 is 12.4% of average load 0.301732 LDB: Average compute 0.011375 is 3.8% of average load 0.301732 LDB: TIME 28362.5 LOAD: AVG 0.301732 MAX 0.324077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28362.5 LOAD: AVG 0.301732 MAX 0.324077 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28362.5 LOAD: AVG 0.301732 MAX 0.319599 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28362.5 LDB: =============== DONE WITH MIGRATION ================ 28362.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44327000 74.8405 -261.93 -216.942 -261.93 -270.342 -46.9928 -216.942 -46.9928 -70.6069 GPRESSURE: 44327000 56.0558 -255.367 -223.408 -322.572 -112.097 -136.301 45.9955 -30.7386 -71.3894 PRESSAVG: 44327000 -23.7135 -20.4075 -54.5883 -20.4075 21.9028 33.4333 -54.5883 33.4333 5.34242 GPRESSAVG: 44327000 -22.9042 -20.1298 -53.5244 -19.4795 22.1321 34.2298 -51.8421 31.2492 6.64699 TIMING: 44327000 CPU: 28361.1, 0.00901374/step Wall: 28361.1, 0.00901374/step, 14.2042 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44327000 1868.4897 10283.3497 6867.9394 78.1343 -67749.7998 -647.9676 0.0000 0.0000 22086.0811 -27213.7731 312.1096 -49299.8542 -27032.0611 310.3888 -88.7027 -42.4770 309875.9385 1.1773 1.9583 PRESSURE: 44327500 286.047 -271.671 -371.548 -271.671 586.893 -37.7553 -371.548 -37.7553 -117.284 GPRESSURE: 44327500 333.421 -87.3908 -170.514 -253.868 603.758 -32.6346 -422.559 -122.469 -137.065 PRESSAVG: 44327500 -30.3589 -48.4412 40.2867 -48.4412 62.2675 -46.044 40.2867 -46.044 13.1812 GPRESSAVG: 44327500 -31.1287 -47.8274 41.0204 -49.424 64.2335 -45.3247 40.9793 -42.9712 11.2901 TIMING: 44327500 CPU: 28365.7, 0.00908151/step Wall: 28365.7, 0.00908151/step, 14.3097 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44327500 1876.8299 10302.0043 6887.1116 76.8966 -67922.1327 -512.6863 0.0000 0.0000 21890.8137 -27401.1629 309.3501 -49291.9766 -27231.3884 309.2571 251.8855 266.7051 309936.0696 15.0299 14.7983 PRESSURE: 44328000 -55.5234 -259.255 304.061 -259.255 473.929 -332.876 304.061 -332.876 261.805 GPRESSURE: 44328000 -83.1704 -187.813 381.899 -360.035 573.267 -374.716 300.399 -441.787 237.266 PRESSAVG: 44328000 -71.4677 15.4201 -31.5923 15.4201 79.7023 34.8819 -31.5923 34.8819 3.39093 GPRESSAVG: 44328000 -71.4032 15.4156 -31.0273 15.1682 82.367 36.0505 -33.5054 34.5898 2.10231 TIMING: 44328000 CPU: 28370.2, 0.00901057/step Wall: 28370.2, 0.00901057/step, 14.1967 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44328000 1795.9223 10348.5956 6911.1258 86.6930 -67561.5090 -637.2865 0.0000 0.0000 21730.3437 -27326.1152 307.0825 -49056.4589 -27159.9655 309.6766 226.7369 242.4541 310333.2405 3.8752 4.3554 PRESSURE: 44328500 -51.4401 -204.629 -224.803 -204.629 532.606 145.037 -224.803 145.037 684.948 GPRESSURE: 44328500 -109.497 -263.381 -214.4 -261.873 612.08 -4.37519 -44.309 168.527 662.926 PRESSAVG: 44328500 -64.2005 25.3286 -25.8011 25.3286 34.6907 23.5326 -25.8011 23.5326 -31.4279 GPRESSAVG: 44328500 -64.9655 25.3538 -26.6562 24.8441 31.3151 23.14 -24.4203 22.1435 -31.5573 TIMING: 44328500 CPU: 28374.6, 0.00898342/step Wall: 28374.6, 0.00898342/step, 14.1526 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44328500 1817.9592 10361.0272 6830.0858 82.8585 -67831.3976 -486.7440 0.0000 0.0000 21889.7713 -27336.4396 309.3354 -49226.2109 -27170.7389 309.6198 388.7048 388.5030 311012.5615 -20.3126 -21.7359 LDB: ============= START OF LOAD BALANCING ============== 28376.6 LDB: ============== END OF LOAD BALANCING =============== 28376.6 LDB: =============== DONE WITH MIGRATION ================ 28376.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28377 LDB: Largest compute 2505 load 0.037183 is 12.4% of average load 0.300646 LDB: Average compute 0.011371 is 3.8% of average load 0.300646 LDB: TIME 28377 LOAD: AVG 0.300646 MAX 0.329035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28377 LOAD: AVG 0.300646 MAX 0.329035 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28377 LOAD: AVG 0.300646 MAX 0.318597 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28377 LDB: =============== DONE WITH MIGRATION ================ 28377 Info: useSync: 1 useProxySync: 0 PRESSURE: 44329000 -186.053 37.2675 334.441 37.2675 268.167 2.50055 334.441 2.50055 41.5451 GPRESSURE: 44329000 6.36291 41.6777 320.627 -113.814 195.536 -84.7444 354.72 213.05 54.3621 PRESSAVG: 44329000 -60.9836 53.5496 -11.6847 53.5496 22.1105 48.9872 -11.6847 48.9872 3.34939 GPRESSAVG: 44329000 -62.0461 54.1271 -11.0313 50.715 23.1014 48.8693 -14.0321 46.57 2.23887 TIMING: 44329000 CPU: 28379.1, 0.00899838/step Wall: 28379.1, 0.00899838/step, 14.175 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44329000 1894.1269 10316.5216 6892.0942 78.0044 -67614.7240 -673.9137 0.0000 0.0000 21804.2351 -27303.6555 308.1267 -49107.8906 -27140.8764 310.5570 41.2199 85.4204 311522.6429 -11.8412 -12.2353 PRESSURE: 44329500 -295.972 155.332 -141.824 155.332 131.643 -29.9295 -141.824 -29.9295 -309.38 GPRESSURE: 44329500 -159.812 254.711 -111.648 124.929 -66.274 32.8349 -69.9388 -130.24 -258.47 PRESSAVG: 44329500 -90.2744 44.3074 -37.6794 44.3074 64.3264 15.3335 -37.6794 15.3335 -4.54494 GPRESSAVG: 44329500 -89.9811 43.5931 -37.281 47.0736 62.8287 17.5854 -35.0084 13.4262 -4.14117 TIMING: 44329500 CPU: 28383.6, 0.00898746/step Wall: 28383.6, 0.00898746/step, 14.1565 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44329500 1875.5321 10427.1874 6880.6060 82.4908 -67622.7460 -807.6072 0.0000 0.0000 21965.0361 -27199.5009 310.3990 -49164.5370 -27035.8987 309.7481 -157.9028 -161.5186 311512.3375 -10.1643 -10.4312 WRITING COORDINATES TO DCD FILE AT STEP 44330000 WRITING COORDINATES TO RESTART FILE AT STEP 44330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44330000 439.625 -100.811 37.4753 -100.811 -71.408 278.634 37.4753 278.634 748.177 GPRESSURE: 44330000 311.343 -49.7303 34.9158 -25.6819 129.876 326.856 105.105 357.831 755.808 PRESSAVG: 44330000 -46.284 -29.033 10.8527 -29.033 23.3118 -9.72429 10.8527 -9.72429 13.2905 GPRESSAVG: 44330000 -48.2858 -28.3246 11.4815 -27.1697 23.4546 -11.49 10.9372 -7.81515 13.5468 TIMING: 44330000 CPU: 28388.1, 0.00894875/step Wall: 28388.1, 0.00894875/step, 14.0943 hours remaining, 3744.339844 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: 44330000 1896.7096 10275.9373 6876.3137 75.7028 -67563.1607 -732.8510 0.0000 0.0000 22076.7263 -27094.6221 311.9774 -49171.3483 -26925.7953 311.4516 372.1314 399.0091 308678.9684 -3.2272 -3.7615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44330000 LDB: ============= START OF LOAD BALANCING ============== 28391 LDB: ============== END OF LOAD BALANCING =============== 28391 LDB: =============== DONE WITH MIGRATION ================ 28391 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28391.3 LDB: Largest compute 280 load 0.036256 is 12.0% of average load 0.301964 LDB: Average compute 0.011401 is 3.8% of average load 0.301964 LDB: TIME 28391.3 LOAD: AVG 0.301964 MAX 0.331752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28391.3 LOAD: AVG 0.301964 MAX 0.331752 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28391.3 LOAD: AVG 0.301964 MAX 0.319955 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28391.3 LDB: =============== DONE WITH MIGRATION ================ 28391.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44330500 556.976 -477.905 -70.516 -477.905 552.509 103.064 -70.516 103.064 126.276 GPRESSURE: 44330500 600.356 -322.348 -82.9638 -225.088 371.848 10.1079 -260.764 188.309 264.766 PRESSAVG: 44330500 -80.1593 -15.6361 -41.8205 -15.6361 54.3377 -27.8876 -41.8205 -27.8876 3.5169 GPRESSAVG: 44330500 -80.653 -16.3795 -43.1326 -16.3905 52.349 -26.8637 -42.3824 -28.8758 2.2733 TIMING: 44330500 CPU: 28392.6, 0.00906382/step Wall: 28392.6, 0.00906382/step, 14.2743 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44330500 1848.5556 10380.5518 6863.9025 82.6763 -68079.0473 -454.7769 0.0000 0.0000 22077.0411 -27281.0969 311.9818 -49358.1380 -27109.9941 310.7957 411.9204 412.3231 309808.6198 -7.4349 -8.6769 PRESSURE: 44331000 180.719 -216.778 -102.479 -216.778 -285.126 -56.3201 -102.479 -56.3201 217.351 GPRESSURE: 44331000 193.002 -248.943 -146.646 -279.435 -356.261 -229.968 -159.271 -85.9768 333.944 PRESSAVG: 44331000 41.4326 7.45905 -51.193 7.45905 22.6572 -26.1782 -51.193 -26.1782 -3.0184 GPRESSAVG: 44331000 40.5762 6.32035 -52.1691 8.0953 23.5772 -26.8089 -51.94 -28.0931 -1.04814 TIMING: 44331000 CPU: 28397.2, 0.00901933/step Wall: 28397.2, 0.00901933/step, 14.2029 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44331000 1926.7403 10184.9956 6866.0113 79.9348 -67657.7002 -792.9777 0.0000 0.0000 21928.4735 -27464.5225 309.8823 -49392.9960 -27293.3615 309.2624 37.6480 56.8951 310746.8114 20.3572 21.0351 PRESSURE: 44331500 -381.685 -182.904 -114.124 -182.904 404.26 16.5938 -114.124 16.5938 64.4047 GPRESSURE: 44331500 -297.672 -5.07657 -1.13246 -272.04 363.359 78.4497 -157.036 -163.663 69.7873 PRESSAVG: 44331500 16.3682 -51.3214 -44.3275 -51.3214 4.64322 18.1262 -44.3275 18.1262 -12.3342 GPRESSAVG: 44331500 14.6344 -55.0131 -44.6003 -50.1909 1.75845 17.6346 -43.8458 20.0221 -11.4109 TIMING: 44331500 CPU: 28401.6, 0.00897987/step Wall: 28401.6, 0.00897987/step, 14.1396 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44331500 1938.4107 10219.1565 6862.6887 85.1909 -67729.2312 -584.5953 0.0000 0.0000 21925.6749 -27282.7048 309.8428 -49208.3797 -27112.8595 309.4301 28.9931 45.1583 311605.3793 2.8924 1.6607 LDB: ============= START OF LOAD BALANCING ============== 28405.4 LDB: ============== END OF LOAD BALANCING =============== 28405.4 LDB: =============== DONE WITH MIGRATION ================ 28405.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28405.8 LDB: Largest compute 2501 load 0.037451 is 12.4% of average load 0.301917 LDB: Average compute 0.011345 is 3.8% of average load 0.301917 LDB: TIME 28405.8 LOAD: AVG 0.301917 MAX 0.335458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28405.8 LOAD: AVG 0.301917 MAX 0.335458 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28405.8 LOAD: AVG 0.301917 MAX 0.319821 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28405.8 LDB: =============== DONE WITH MIGRATION ================ 28405.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44332000 -141.167 -0.58146 -86.7773 -0.58146 130.965 -129.26 -86.7773 -129.26 69.8066 GPRESSURE: 44332000 -187.459 75.5004 -152.589 70.8063 162.633 -217.198 -221.692 -8.42924 174.914 PRESSAVG: 44332000 38.7552 2.17625 -14.2264 2.17625 -9.7415 -6.36291 -14.2264 -6.36291 -0.905695 GPRESSAVG: 44332000 38.793 1.95102 -14.3517 1.52363 -9.57371 -5.4338 -12.0277 -7.41405 -0.691069 TIMING: 44332000 CPU: 28406.1, 0.00897322/step Wall: 28406.1, 0.00897322/step, 14.1278 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44332000 1962.7438 10254.3668 6815.7109 82.5984 -67549.5052 -542.7311 0.0000 0.0000 21820.3306 -27156.4858 308.3541 -48976.8164 -26982.0198 309.7133 19.8682 50.0291 311018.6210 9.3693 9.5094 PRESSURE: 44332500 164.139 130.57 181.164 130.57 445.477 -33.939 181.164 -33.939 154.186 GPRESSURE: 44332500 63.2967 -71.9006 167.734 170.966 576.634 -43.4605 204.794 -91.815 187.376 PRESSAVG: 44332500 -11.3227 32.2284 -62.0384 32.2284 35.6028 41.175 -62.0384 41.175 33.4795 GPRESSAVG: 44332500 -12.2604 34.1065 -61.7532 30.2001 37.7514 42.0855 -61.0175 42.299 31.9931 TIMING: 44332500 CPU: 28410.6, 0.00893269/step Wall: 28410.6, 0.00893269/step, 14.0628 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44332500 1920.4967 10207.6758 6860.1860 92.5905 -67722.6223 -612.8041 0.0000 0.0000 21957.6118 -27296.8654 310.2941 -49254.4772 -27128.7979 310.5125 254.6009 275.7689 310971.6176 19.2532 19.1614 PRESSURE: 44333000 -45.5154 -102.823 -138.636 -102.823 -600.17 -109.907 -138.636 -109.907 631.813 GPRESSURE: 44333000 -246.319 -211.747 -133.674 -70.6331 -316.96 -195.449 -193.878 -286.92 616.414 PRESSAVG: 44333000 25.0994 12.215 11.9373 12.215 -11.9726 -10.6088 11.9373 -10.6088 30.6615 GPRESSAVG: 44333000 25.1092 11.185 12.9928 13.0802 -9.25802 -9.97443 11.6232 -9.9676 31.9611 TIMING: 44333000 CPU: 28415.1, 0.00891692/step Wall: 28415.1, 0.00891692/step, 14.0367 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44333000 1877.6659 10405.3069 6888.3610 86.5451 -67796.2310 -605.7888 0.0000 0.0000 22025.9841 -27118.1570 311.2603 -49144.1411 -26950.2136 310.2362 -4.6240 17.7116 311119.6337 14.5961 15.9374 LDB: ============= START OF LOAD BALANCING ============== 28419.7 LDB: ============== END OF LOAD BALANCING =============== 28419.7 LDB: =============== DONE WITH MIGRATION ================ 28419.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28420 LDB: Largest compute 280 load 0.037402 is 12.4% of average load 0.301346 LDB: Average compute 0.011375 is 3.8% of average load 0.301346 LDB: TIME 28420.1 LOAD: AVG 0.301346 MAX 0.325147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28420.1 LOAD: AVG 0.301346 MAX 0.325147 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28420.1 LOAD: AVG 0.301346 MAX 0.318548 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28420.1 LDB: =============== DONE WITH MIGRATION ================ 28420.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44333500 -382.689 -23.0784 143.404 -23.0784 -182.276 -248.787 143.404 -248.787 -185.688 GPRESSURE: 44333500 -477.184 188.133 -13.5339 98.9426 -304.72 -299.167 138.411 -377.024 60.1644 PRESSAVG: 44333500 5.43709 28.9862 25.6837 28.9862 9.90363 -49.698 25.6837 -49.698 -10.9198 GPRESSAVG: 44333500 3.60145 30.2128 26.7294 30.3637 9.29095 -51.9555 25.3061 -50.1575 -11.3997 TIMING: 44333500 CPU: 28419.5, 0.00896346/step Wall: 28419.5, 0.00896346/step, 14.1087 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44333500 1892.1436 10295.8417 6854.1486 81.9295 -67389.8492 -815.5668 0.0000 0.0000 21930.8004 -27150.5522 309.9152 -49081.3525 -26971.9460 310.2300 -250.2178 -240.5797 311832.5930 1.4736 0.4976 PRESSURE: 44334000 -563.863 -596.012 307.929 -596.012 -18.8093 167.134 307.929 167.134 -350.466 GPRESSURE: 44334000 -378.394 -408.957 335.059 -532.468 -96.0611 112.033 161.795 55.537 -337.739 PRESSAVG: 44334000 -55.6445 -17.3479 -7.71739 -17.3479 59.4914 -46.8928 -7.71739 -46.8928 -4.69808 GPRESSAVG: 44334000 -55.0047 -19.3899 -8.18744 -17.5704 62.0838 -45.4459 -10.751 -44.2246 -4.58468 TIMING: 44334000 CPU: 28424, 0.00901202/step Wall: 28424, 0.00901202/step, 14.1839 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44334000 1851.7946 10431.5529 6866.1463 84.0560 -67780.8370 -644.7731 0.0000 0.0000 21953.5784 -27238.4818 310.2371 -49192.0603 -27068.0182 310.2536 -311.0461 -270.7315 310663.6679 -0.2837 0.8315 PRESSURE: 44334500 220.153 41.9283 -376.149 41.9283 -259.1 48.2301 -376.149 48.2301 -72.1295 GPRESSURE: 44334500 174.719 87.4164 -400.286 -122.648 -250.204 -1.76109 -291.03 109.481 27.153 PRESSAVG: 44334500 3.33826 17.4917 6.06746 17.4917 -35.5974 -28.8566 6.06746 -28.8566 1.20976 GPRESSAVG: 44334500 2.89171 16.7929 6.22182 16.3766 -36.4825 -29.2655 6.74672 -28.2145 2.27088 TIMING: 44334500 CPU: 28428.5, 0.00896703/step Wall: 28428.5, 0.00896703/step, 14.1119 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44334500 1896.2465 10324.5011 6904.7780 83.2758 -67780.1473 -663.1783 0.0000 0.0000 21932.9126 -27301.6116 309.9451 -49234.5242 -27134.7935 309.3368 -37.0256 -16.1108 310646.6309 -10.3498 -10.4400 LDB: ============= START OF LOAD BALANCING ============== 28434.1 LDB: ============== END OF LOAD BALANCING =============== 28434.1 LDB: =============== DONE WITH MIGRATION ================ 28434.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28434.4 LDB: Largest compute 2485 load 0.036798 is 12.2% of average load 0.300729 LDB: Average compute 0.011372 is 3.8% of average load 0.300729 LDB: TIME 28434.4 LOAD: AVG 0.300729 MAX 0.323217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28434.4 LOAD: AVG 0.300729 MAX 0.323217 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28434.4 LOAD: AVG 0.300729 MAX 0.318507 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28434.4 LDB: =============== DONE WITH MIGRATION ================ 28434.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44335000 WRITING COORDINATES TO RESTART FILE AT STEP 44335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44335000 -167.126 -56.7837 -16.7455 -56.7837 -580.13 -173.06 -16.7455 -173.06 -619.238 GPRESSURE: 44335000 -7.83118 170.764 -86.7039 42.6289 -597.296 -92.5867 207.176 -383.425 -720.046 PRESSAVG: 44335000 27.2967 6.59615 12.2348 6.59615 -8.04899 -15.0239 12.2348 -15.0239 30.1581 GPRESSAVG: 44335000 28.6444 7.27389 10.5652 7.25462 -9.45054 -15.9521 13.1723 -14.2134 28.1115 TIMING: 44335000 CPU: 28433.1, 0.0090468/step Wall: 28433.1, 0.0090468/step, 14.2361 hours remaining, 3744.339844 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: 44335000 1903.2760 10338.4882 6902.9612 86.1181 -67546.2993 -812.4494 0.0000 0.0000 22175.7563 -26952.1488 313.3768 -49127.9052 -26775.2770 310.9500 -455.4982 -441.7245 311135.3633 16.4686 15.7684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44335000 PRESSURE: 44335500 -238.491 -240.788 -89.9208 -240.788 -214.737 3.6626 -89.9208 3.6626 433.306 GPRESSURE: 44335500 -63.6461 -352.453 -117.27 -43.3877 -79.0889 -18.0584 244.076 -244.493 225.381 PRESSAVG: 44335500 22.3526 0.311874 34.8035 0.311874 -36.3522 -23.6261 34.8035 -23.6261 19.6824 GPRESSAVG: 44335500 22.192 -0.84959 32.7845 0.756435 -36.1493 -24.6475 35.0998 -21.1582 20.5086 TIMING: 44335500 CPU: 28437.5, 0.00895523/step Wall: 28437.5, 0.00895523/step, 14.0908 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44335500 1872.2020 10320.0258 6910.7725 80.5002 -67638.7228 -660.0496 0.0000 0.0000 22036.8155 -27078.4564 311.4134 -49115.2719 -26908.5086 310.8076 -6.6405 27.5486 310429.9628 1.8942 2.1838 PRESSURE: 44336000 -324.582 67.2913 251.087 67.2913 -106.354 -134.276 251.087 -134.276 -229.957 GPRESSURE: 44336000 -370.672 -96.9603 293.7 247.651 -51.9607 -297.188 225.203 -90.3106 -219.117 PRESSAVG: 44336000 -25.1984 -8.28025 -27.7112 -8.28025 44.051 -94.6312 -27.7112 -94.6312 -33.9175 GPRESSAVG: 44336000 -24.8841 -8.80041 -27.5397 -7.09103 46.6903 -93.5906 -27.7673 -95.6381 -33.2042 TIMING: 44336000 CPU: 28442, 0.00894407/step Wall: 28442, 0.00894407/step, 14.072 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44336000 1871.5748 10228.4112 6913.6306 71.1274 -67464.1324 -742.5536 0.0000 0.0000 21991.9580 -27129.9840 310.7795 -49121.9420 -26958.8161 310.6913 -220.2974 -213.9166 311611.3235 -5.0216 -3.7993 PRESSURE: 44336500 336.455 259.418 -211.195 259.418 -401.559 -47.6178 -211.195 -47.6178 109.444 GPRESSURE: 44336500 162.049 285.782 -148.693 316.835 -203.954 -227.017 -328.171 -153.867 135.951 PRESSAVG: 44336500 -23.1317 -16.906 17.1746 -16.906 47.7817 17.523 17.1746 17.523 30.3674 GPRESSAVG: 44336500 -24.4016 -18.5788 16.1111 -16.2649 46.2067 14.6333 17.9042 17.6328 29.3527 TIMING: 44336500 CPU: 28446.5, 0.00901108/step Wall: 28446.5, 0.00901108/step, 14.1762 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44336500 1826.3805 10303.4867 6832.4920 94.8468 -67961.9333 -444.5335 0.0000 0.0000 22012.7596 -27336.5012 311.0734 -49349.2608 -27172.0459 309.5458 14.7799 31.3487 310006.2679 18.3392 17.0526 LDB: ============= START OF LOAD BALANCING ============== 28448.5 LDB: ============== END OF LOAD BALANCING =============== 28448.5 LDB: =============== DONE WITH MIGRATION ================ 28448.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28448.8 LDB: Largest compute 2513 load 0.037176 is 12.3% of average load 0.301667 LDB: Average compute 0.011368 is 3.8% of average load 0.301667 LDB: TIME 28448.8 LOAD: AVG 0.301667 MAX 0.323349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28448.8 LOAD: AVG 0.301667 MAX 0.323349 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28448.8 LOAD: AVG 0.301667 MAX 0.319759 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28448.8 LDB: =============== DONE WITH MIGRATION ================ 28448.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44337000 -15.5835 256.252 -15.1029 256.252 253.271 -77.6776 -15.1029 -77.6776 -393.203 GPRESSURE: 44337000 -80.3336 216.544 -30.4687 141.012 298.396 -43.1388 -220.07 -81.9887 -388.756 PRESSAVG: 44337000 -90.6639 32.072 -40.0076 32.072 33.612 14.1257 -40.0076 14.1257 25.1116 GPRESSAVG: 44337000 -90.0047 31.9045 -39.7298 30.5209 34.895 16.7191 -41.7711 15.0659 25.0961 TIMING: 44337000 CPU: 28451, 0.00897142/step Wall: 28451, 0.00897142/step, 14.1125 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44337000 1883.0508 10302.9799 6887.5714 79.8481 -67439.6437 -780.5372 0.0000 0.0000 21962.1440 -27104.5868 310.3581 -49066.7308 -26928.4511 310.4889 -51.8383 -56.8980 310817.1573 -10.6467 -10.0045 PRESSURE: 44337500 166.379 -119.836 -74.1919 -119.836 13.5689 -144.949 -74.1919 -144.949 616.666 GPRESSURE: 44337500 113.64 -202.956 -113.175 -166.186 94.7236 -103.203 -196.45 -201.454 626.586 PRESSAVG: 44337500 -41.2357 6.27528 17.1237 6.27528 49.1649 -24.0565 17.1237 -24.0565 10.3414 GPRESSAVG: 44337500 -40.9334 6.14269 15.7824 7.93291 49.9199 -23.7896 18.386 -27.1791 11.3796 TIMING: 44337500 CPU: 28455.5, 0.00895797/step Wall: 28455.5, 0.00895797/step, 14.0901 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44337500 1881.7644 10393.0748 6866.2335 95.5533 -67706.6919 -615.5678 0.0000 0.0000 21945.7820 -27139.8517 310.1269 -49085.6337 -26973.3517 310.5848 265.5379 278.3167 311224.6546 6.0902 6.7887 PRESSURE: 44338000 72.9216 331.062 -158.057 331.062 -716.681 165.702 -158.057 165.702 -9.97925 GPRESSURE: 44338000 -12.5748 195.009 -163.835 315.473 -576.473 214.174 -230.296 5.0124 17.2339 PRESSAVG: 44338000 -10.6252 -16.343 39.5836 -16.343 -19.7814 -59.4806 39.5836 -59.4806 -6.48365 GPRESSAVG: 44338000 -9.63016 -17.5536 37.9941 -15.9813 -19.9546 -60.3024 40.5119 -59.18 -5.34336 TIMING: 44338000 CPU: 28459.9, 0.00890775/step Wall: 28459.9, 0.00890775/step, 14.0099 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44338000 1820.3493 10409.2255 6872.5223 91.7306 -67570.3361 -735.9895 0.0000 0.0000 22116.7328 -26995.7651 312.5427 -49112.4979 -26831.9109 310.7028 -217.9128 -190.6045 310580.6605 -12.2968 -11.6427 LDB: ============= START OF LOAD BALANCING ============== 28462.8 LDB: ============== END OF LOAD BALANCING =============== 28462.8 LDB: =============== DONE WITH MIGRATION ================ 28462.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28463.1 LDB: Largest compute 2550 load 0.037531 is 12.5% of average load 0.301084 LDB: Average compute 0.011343 is 3.8% of average load 0.301084 LDB: TIME 28463.1 LOAD: AVG 0.301084 MAX 0.321581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28463.1 LOAD: AVG 0.301084 MAX 0.321581 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28463.1 LOAD: AVG 0.301084 MAX 0.318903 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28463.1 LDB: =============== DONE WITH MIGRATION ================ 28463.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44338500 112.088 163.024 328.292 163.024 46.0759 -473.06 328.292 -473.06 -331.74 GPRESSURE: 44338500 33.6456 169.034 361.027 232.957 73.1674 -373.762 92.8334 -397.487 -161.272 PRESSAVG: 44338500 -9.52203 -96.3872 22.8275 -96.3872 11.0125 -7.54266 22.8275 -7.54266 6.44444 GPRESSAVG: 44338500 -10.7503 -96.2192 21.5448 -98.0948 12.2139 -8.2406 25.3396 -6.10108 5.32662 TIMING: 44338500 CPU: 28464.4, 0.00894403/step Wall: 28464.4, 0.00894403/step, 14.0657 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44338500 1880.3942 10422.4156 6922.6086 92.4628 -67773.3509 -659.7121 0.0000 0.0000 22198.7950 -26916.3868 313.7024 -49115.1817 -26739.8761 311.6625 -57.8588 -18.1530 309783.9716 2.6450 2.2634 PRESSURE: 44339000 -21.9917 -511.87 -212.685 -511.87 -69.9462 -20.0629 -212.685 -20.0629 -380.377 GPRESSURE: 44339000 55.6823 -449.411 -139.276 -393.376 -100.737 -63.5562 11.6958 -126.505 -375.309 PRESSAVG: 44339000 53.0664 -94.3357 68.5576 -94.3357 -19.3361 34.497 68.5576 34.497 33.5415 GPRESSAVG: 44339000 54.4637 -93.8371 71.6388 -94.1707 -20.7359 33.6475 67.6617 33.0211 32.8579 TIMING: 44339000 CPU: 28468.9, 0.00898746/step Wall: 28468.9, 0.00898746/step, 14.1328 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44339000 1875.7879 10301.3295 6893.0205 74.9853 -67569.8052 -771.7624 0.0000 0.0000 22146.1420 -27050.3024 312.9583 -49196.4444 -26874.7233 311.3245 -157.4382 -140.1212 310975.9213 22.4239 22.1953 PRESSURE: 44339500 -355.761 103.989 7.0349 103.989 -105.229 167.951 7.0349 167.951 -137.736 GPRESSURE: 44339500 -223.229 -118.691 -25.0147 -53.2117 -6.36482 166.175 -46.2174 205.616 -333.994 PRESSAVG: 44339500 -11.9118 -70.0631 16.9097 -70.0631 34.0979 -46.6726 16.9097 -46.6726 5.59175 GPRESSAVG: 44339500 -12.109 -71.5852 17.0304 -69.8957 35.271 -45.624 17.493 -47.9522 3.71343 TIMING: 44339500 CPU: 28473.4, 0.00894054/step Wall: 28473.4, 0.00894054/step, 14.0578 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44339500 1836.1323 10305.1083 6863.9782 88.9235 -67645.5994 -776.4959 0.0000 0.0000 21969.2900 -27358.6630 310.4591 -49327.9530 -27174.8415 309.6457 -199.5751 -187.8625 309582.7482 9.2593 8.9585 LDB: ============= START OF LOAD BALANCING ============== 28477.1 LDB: ============== END OF LOAD BALANCING =============== 28477.1 LDB: =============== DONE WITH MIGRATION ================ 28477.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28477.5 LDB: Largest compute 280 load 0.036157 is 12.0% of average load 0.300403 LDB: Average compute 0.011356 is 3.8% of average load 0.300403 LDB: TIME 28477.5 LOAD: AVG 0.300403 MAX 0.322803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28477.5 LOAD: AVG 0.300403 MAX 0.322803 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28477.5 LOAD: AVG 0.300403 MAX 0.317906 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28477.5 LDB: =============== DONE WITH MIGRATION ================ 28477.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44340000 WRITING COORDINATES TO RESTART FILE AT STEP 44340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44340000 -343.298 183.951 -89.6897 183.951 77.5636 -623.113 -89.6897 -623.113 -454.457 GPRESSURE: 44340000 -388.354 51.3098 76.2972 -127.831 188.119 -700.671 -129.278 -603.961 -412.202 PRESSAVG: 44340000 -83.6425 -44.9057 -25.4495 -44.9057 105.663 -39.7714 -25.4495 -39.7714 -6.8547 GPRESSAVG: 44340000 -84.2882 -44.6865 -27.2211 -45.8174 105.842 -40.0412 -25.808 -38.03 -8.6309 TIMING: 44340000 CPU: 28477.9, 0.00898999/step Wall: 28477.9, 0.00898999/step, 14.1343 hours remaining, 3744.339844 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: 44340000 1849.3605 10452.6453 6809.5584 80.4121 -67400.6184 -686.4378 0.0000 0.0000 21872.3371 -27022.7428 309.0890 -48895.0799 -26863.6239 310.0215 -240.0639 -204.1458 312504.7612 5.0552 4.3078 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44340000 PRESSURE: 44340500 -675.271 49.6516 23.4445 49.6516 -64.2376 421.231 23.4445 421.231 -521.211 GPRESSURE: 44340500 -609.121 71.3215 104.221 62.2753 -31.2899 379.15 -114.456 349.945 -608.186 PRESSAVG: 44340500 -25.3175 -57.0394 -11.1207 -57.0394 80.6801 -50.1917 -11.1207 -50.1917 8.04169 GPRESSAVG: 44340500 -24.3007 -55.9779 -11.8714 -57.1582 79.1355 -48.8094 -13.0317 -50.8089 8.02858 TIMING: 44340500 CPU: 28482.3, 0.00889483/step Wall: 28482.3, 0.00889483/step, 13.9834 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44340500 1893.3214 10211.5830 6933.6027 72.4519 -67484.9818 -646.6215 0.0000 0.0000 21888.0079 -27132.6364 309.3105 -49020.6443 -26961.7839 309.6417 -420.2398 -416.1989 312856.0672 21.1348 20.9544 PRESSURE: 44341000 33.9709 -155.553 -370.49 -155.553 -224.81 4.74446 -370.49 4.74446 -669.095 GPRESSURE: 44341000 -74.2743 -152.601 -457.048 -269.77 -195.732 -6.65217 16.4372 -91.5806 -572.51 PRESSAVG: 44341000 -57.1201 -23.3115 15.6453 -23.3115 65.3219 -4.81135 15.6453 -4.81135 10.7251 GPRESSAVG: 44341000 -55.8088 -21.8137 15.7171 -25.6234 64.9408 -3.02082 17.3135 -4.04936 10.0921 TIMING: 44341000 CPU: 28486.8, 0.00889664/step Wall: 28486.8, 0.00889664/step, 13.985 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44341000 1829.4426 10463.8363 6914.7564 87.8116 -67326.8661 -832.5710 0.0000 0.0000 21922.1015 -26941.4887 309.7923 -48863.5902 -26775.8612 310.1416 -286.6445 -280.8387 311792.4349 6.3090 6.4080 LDB: ============= START OF LOAD BALANCING ============== 28491.4 LDB: ============== END OF LOAD BALANCING =============== 28491.4 LDB: =============== DONE WITH MIGRATION ================ 28491.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28491.8 LDB: Largest compute 143 load 0.036004 is 12.0% of average load 0.301177 LDB: Average compute 0.011343 is 3.8% of average load 0.301177 LDB: TIME 28491.8 LOAD: AVG 0.301177 MAX 0.328542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28491.8 LOAD: AVG 0.301177 MAX 0.328542 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28491.8 LOAD: AVG 0.301177 MAX 0.319203 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28491.8 LDB: =============== DONE WITH MIGRATION ================ 28491.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44341500 -328.622 20.9832 -20.5868 20.9832 -724.962 132.657 -20.5868 132.657 -619.724 GPRESSURE: 44341500 -273.417 -51.3097 84.3546 -26.7491 -578.882 187.062 -11.4415 -42.2942 -775.674 PRESSAVG: 44341500 -70.5866 -2.78156 34.0203 -2.78156 -18.359 17.1827 34.0203 17.1827 0.100015 GPRESSAVG: 44341500 -72.1743 -3.23492 35.4415 -1.54736 -17.8167 17.1112 33.0006 17.9677 1.17412 TIMING: 44341500 CPU: 28491.3, 0.00899058/step Wall: 28491.3, 0.00899058/step, 14.1314 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44341500 1898.9283 10358.9373 6892.0013 72.0579 -67559.2333 -686.5147 0.0000 0.0000 21894.7507 -27129.0725 309.4058 -49023.8232 -26953.0158 310.5298 -557.7694 -542.6576 311504.4297 -29.6152 -29.6056 PRESSURE: 44342000 -449.155 30.7853 5.9548 30.7853 -9.37171 135.165 5.9548 135.165 170.341 GPRESSURE: 44342000 -346.5 -235.841 -27.82 -75.7772 -14.9324 316.217 22.1473 60.8108 67.331 PRESSAVG: 44342000 5.51832 -71.3882 14.5385 -71.3882 -22.7459 10.3908 14.5385 10.3908 9.42532 GPRESSAVG: 44342000 7.58038 -70.3772 14.4815 -72.0665 -23.1986 11.3521 14.5404 10.3427 9.89424 TIMING: 44342000 CPU: 28495.7, 0.00893225/step Wall: 28495.7, 0.00893226/step, 14.0385 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44342000 1857.3870 10377.6040 6955.8708 81.6956 -67637.6017 -679.8450 0.0000 0.0000 21904.5390 -27140.3503 309.5441 -49044.8893 -26958.8484 310.4066 -96.0620 -98.0339 311234.1027 -2.6007 -1.9080 PRESSURE: 44342500 -54.4134 441.63 -131.622 441.63 -401.923 -528.526 -131.622 -528.526 95.5123 GPRESSURE: 44342500 -182.498 326.954 -66.4035 408.573 -313.811 -592.117 -171.452 -371.727 133.738 PRESSAVG: 44342500 15.4337 12.4128 -68.8282 12.4128 -5.44525 39.8031 -68.8282 39.8031 -15.6813 GPRESSAVG: 44342500 13.3987 11.5209 -69.2735 12.7091 -5.52779 40.4004 -69.3929 38.2628 -15.7207 TIMING: 44342500 CPU: 28500.1, 0.0088634/step Wall: 28500.1, 0.0088634/step, 13.9291 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44342500 1870.7066 10295.2197 6871.5940 92.1612 -67656.8893 -696.8125 0.0000 0.0000 21998.0839 -27225.9365 310.8660 -49224.0204 -27058.5794 310.4289 -120.2746 -120.8572 311274.7902 -1.8976 -2.6166 LDB: ============= START OF LOAD BALANCING ============== 28505.6 LDB: ============== END OF LOAD BALANCING =============== 28505.6 LDB: =============== DONE WITH MIGRATION ================ 28505.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28506 LDB: Largest compute 280 load 0.038568 is 12.8% of average load 0.301006 LDB: Average compute 0.011321 is 3.8% of average load 0.301006 LDB: TIME 28506 LOAD: AVG 0.301006 MAX 0.320291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28506 LOAD: AVG 0.301006 MAX 0.320291 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28506 LOAD: AVG 0.301006 MAX 0.318859 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28506 LDB: =============== DONE WITH MIGRATION ================ 28506 Info: useSync: 1 useProxySync: 0 PRESSURE: 44343000 -347.419 193.93 105.424 193.93 258.614 38.7677 105.424 38.7677 -357.114 GPRESSURE: 44343000 -302.656 36.4665 133.407 240.479 236.549 56.8142 102.51 135.692 -321.869 PRESSAVG: 44343000 -71.2102 38.3136 -18.1875 38.3136 -19.4597 -25.8123 -18.1875 -25.8123 -24.8923 GPRESSAVG: 44343000 -67.9902 37.439 -18.7188 37.4254 -17.8944 -24.6455 -17.7082 -25.668 -23.5525 TIMING: 44343000 CPU: 28504.6, 0.00890272/step Wall: 28504.6, 0.00890272/step, 13.9896 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44343000 1850.5873 10357.7262 6873.4138 90.8672 -67607.6651 -690.2220 0.0000 0.0000 21818.3757 -27306.9169 308.3265 -49125.2926 -27133.6449 310.1277 -148.6398 -129.3254 311734.8521 -38.5207 -36.4790 PRESSURE: 44343500 393.664 -53.7354 343.175 -53.7354 62.6732 -10.8085 343.175 -10.8085 340.91 GPRESSURE: 44343500 392.383 -120.859 327.442 -81.8621 154.258 162.046 134.015 -53.2001 307.634 PRESSAVG: 44343500 7.97525 -17.7561 19.033 -17.7561 44.8654 -19.324 19.033 -19.324 16.7952 GPRESSAVG: 44343500 8.52787 -17.3574 19.701 -17.3053 43.7127 -19.3903 17.9444 -22.7136 15.8751 TIMING: 44343500 CPU: 28509.1, 0.00899208/step Wall: 28509.1, 0.00899207/step, 14.1288 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44343500 1888.4716 10433.2016 6838.8853 78.5912 -67803.5071 -534.1988 0.0000 0.0000 21882.6108 -27215.9456 309.2342 -49098.5564 -27046.8432 310.2440 265.7489 284.7584 310847.9786 23.2120 22.7052 PRESSURE: 44344000 247.261 -304.049 -111.859 -304.049 198.309 -44.5901 -111.859 -44.5901 953.669 GPRESSURE: 44344000 291.672 -89.2967 -171.036 -260.273 291.225 -163.623 18.5992 16.0341 839.355 PRESSAVG: 44344000 72.9423 -1.76641 5.44463 -1.76641 7.11484 -68.1767 5.44463 -68.1767 -18.7293 GPRESSAVG: 44344000 72.6936 -1.70354 2.85196 -0.446841 5.21732 -68.9878 7.16231 -66.5624 -19.512 TIMING: 44344000 CPU: 28513.6, 0.00903269/step Wall: 28513.6, 0.00903269/step, 14.1914 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44344000 1865.4778 10332.5582 6910.4023 84.8322 -67787.2059 -597.2004 0.0000 0.0000 21946.4349 -27244.7009 310.1362 -49191.1358 -27074.6747 310.2067 466.4128 474.0837 310129.0889 20.4426 19.4663 PRESSURE: 44344500 -164.735 -76.0314 -293.71 -76.0314 199.113 -55.319 -293.71 -55.319 -522.131 GPRESSURE: 44344500 -294.408 -69.1063 -185.249 -187.203 195.366 -194.552 -399.557 46.6223 -410.423 PRESSAVG: 44344500 -12.5838 -40.5328 -40.4067 -40.5328 17.2182 -43.7358 -40.4067 -43.7358 -0.72196 GPRESSAVG: 44344500 -11.6223 -39.6171 -39.8529 -40.5407 15.4961 -45.566 -40.3238 -45.3107 1.2232 TIMING: 44344500 CPU: 28518.1, 0.00894985/step Wall: 28518.1, 0.00894985/step, 14.06 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44344500 1924.9197 10452.0281 6873.8578 84.2101 -67517.4063 -762.7235 0.0000 0.0000 21865.5222 -27079.5919 308.9927 -48945.1141 -26904.8139 310.5708 -162.5842 -169.8216 310234.1932 1.3042 1.6990 LDB: ============= START OF LOAD BALANCING ============== 28520 LDB: ============== END OF LOAD BALANCING =============== 28520 LDB: =============== DONE WITH MIGRATION ================ 28520 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28520.4 LDB: Largest compute 2521 load 0.037941 is 12.5% of average load 0.302884 LDB: Average compute 0.011414 is 3.8% of average load 0.302884 LDB: TIME 28520.4 LOAD: AVG 0.302884 MAX 0.331769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28520.4 LOAD: AVG 0.302884 MAX 0.331769 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28520.4 LOAD: AVG 0.302884 MAX 0.320802 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28520.4 LDB: =============== DONE WITH MIGRATION ================ 28520.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44345000 WRITING COORDINATES TO RESTART FILE AT STEP 44345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44345000 -246.965 -251.33 598.833 -251.33 -280.885 -119.463 598.833 -119.463 -387.783 GPRESSURE: 44345000 -276.175 -289.78 718.815 -204.857 -393.485 -123.526 519.827 -283.348 -221.934 PRESSAVG: 44345000 -67.4252 -29.3128 -31.1681 -29.3128 43.2046 -25.395 -31.1681 -25.395 -10.3444 GPRESSAVG: 44345000 -68.5311 -31.3937 -30.5947 -31.1684 42.4744 -26.2164 -30.3068 -26.1238 -10.6276 TIMING: 44345000 CPU: 28522.6, 0.00899796/step Wall: 28522.6, 0.00899796/step, 14.1343 hours remaining, 3744.339844 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: 44345000 1815.1357 10335.2065 6926.3599 80.5639 -67683.9404 -642.4058 0.0000 0.0000 21853.5212 -27315.5590 308.8231 -49169.0802 -27139.7291 310.2957 -305.2110 -297.1978 311234.9233 -11.5216 -12.2281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44345000 PRESSURE: 44345500 -363.394 -156.017 175.928 -156.017 -677.054 78.2906 175.928 78.2906 101.017 GPRESSURE: 44345500 -220.187 -136.585 -0.313756 -119.165 -546.503 -192.242 87.0343 127.26 -89.1212 PRESSAVG: 44345500 29.5954 -79.0454 -19.9672 -79.0454 -27.7339 -90.7543 -19.9672 -90.7543 3.51198 GPRESSAVG: 44345500 30.0811 -77.1086 -19.6767 -79.8234 -27.4905 -91.1332 -19.7635 -92.1792 2.69787 TIMING: 44345500 CPU: 28527, 0.00890815/step Wall: 28527, 0.00890815/step, 13.992 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44345500 1901.0118 10547.3786 6864.4229 80.6047 -67809.7146 -727.0489 0.0000 0.0000 21938.3398 -27205.0057 310.0218 -49143.3455 -27038.7379 309.9039 -313.1437 -285.2704 309307.0111 1.7912 1.7628 PRESSURE: 44346000 -227.396 12.2416 594.652 12.2416 376.488 -74.2883 594.652 -74.2883 214.193 GPRESSURE: 44346000 -283.618 52.7808 557.78 -59.3303 384.794 47.1897 575.899 -142.255 263.301 PRESSAVG: 44346000 53.4024 -55.7524 52.3066 -55.7524 -8.94035 -18.1726 52.3066 -18.1726 5.47093 GPRESSAVG: 44346000 52.771 -55.5077 52.3429 -55.5867 -8.80019 -16.7627 52.8493 -18.7977 6.30859 TIMING: 44346000 CPU: 28531.5, 0.00896442/step Wall: 28531.5, 0.00896442/step, 14.0791 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44346000 1901.5333 10409.7598 6937.7546 79.4888 -67691.2234 -635.5705 0.0000 0.0000 22027.6998 -26970.5576 311.2845 -48998.2573 -26807.0836 311.3796 121.0951 121.4922 309097.5002 16.6443 16.7598 LDB: ============= START OF LOAD BALANCING ============== 28534.4 LDB: ============== END OF LOAD BALANCING =============== 28534.4 LDB: =============== DONE WITH MIGRATION ================ 28534.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28534.7 LDB: Largest compute 280 load 0.039258 is 13.0% of average load 0.301758 LDB: Average compute 0.011378 is 3.8% of average load 0.301758 LDB: TIME 28534.7 LOAD: AVG 0.301758 MAX 0.335056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28534.7 LOAD: AVG 0.301758 MAX 0.335056 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28534.7 LOAD: AVG 0.301758 MAX 0.318068 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28534.7 LDB: =============== DONE WITH MIGRATION ================ 28534.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44346500 33.9515 51.8776 -166.068 51.8776 -88.5278 -132.839 -166.068 -132.839 125.435 GPRESSURE: 44346500 159.515 -74.2162 71.1697 -53.5949 -113.059 14.2722 -232.81 -60.8621 58.3334 PRESSAVG: 44346500 28.781 -28.4526 -39.2198 -28.4526 -55.3729 -18.8679 -39.2198 -18.8679 12.8797 GPRESSAVG: 44346500 28.2318 -28.772 -37.7739 -32.69 -53.9806 -19.0772 -39.7771 -17.6452 11.5079 TIMING: 44346500 CPU: 28536, 0.00899577/step Wall: 28536, 0.00899577/step, 14.1271 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44346500 1857.9607 10405.0454 6889.1917 83.9348 -67844.6001 -648.4668 0.0000 0.0000 22071.3380 -27185.5963 311.9012 -49256.9344 -27009.5902 311.4101 23.6195 34.9297 310135.0419 -4.5707 -4.7470 PRESSURE: 44347000 600.532 31.2382 377.09 31.2382 -49.0502 -189.775 377.09 -189.775 -124.288 GPRESSURE: 44347000 425.48 64.7819 335.477 -136.685 -4.56237 -218.389 226.943 -338.713 4.12914 PRESSAVG: 44347000 -25.3515 -21.6704 49.9886 -21.6704 25.6906 2.0023 49.9886 2.0023 11.832 GPRESSAVG: 44347000 -25.7216 -21.9405 47.4444 -23.2868 26.8086 0.798264 50.2845 2.92124 10.6272 TIMING: 44347000 CPU: 28540.5, 0.00890871/step Wall: 28540.5, 0.00890871/step, 13.9891 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44347000 1907.8392 10351.9321 6869.8397 78.8869 -67773.9463 -567.0751 0.0000 0.0000 22128.5007 -27004.0229 312.7090 -49132.5235 -26830.7293 310.8151 142.3982 141.6821 311220.5007 4.0570 3.9047 PRESSURE: 44347500 -60.3918 -119.069 -398.052 -119.069 268.683 -36.2829 -398.052 -36.2829 -322.095 GPRESSURE: 44347500 -13.9476 -93.9947 -294.34 -132.723 285.659 -51.8249 -337.379 -135.198 -293.052 PRESSAVG: 44347500 49.9285 -3.15384 -1.54764 -3.15384 -6.04614 48.7693 -1.54764 48.7693 6.35749 GPRESSAVG: 44347500 47.7689 -2.73933 -1.75323 -0.394243 -7.51161 49.9851 -1.72878 46.163 7.71582 TIMING: 44347500 CPU: 28544.9, 0.00889603/step Wall: 28544.9, 0.00889603/step, 13.968 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44347500 1916.2333 10353.1091 6817.3687 84.0104 -67798.1475 -543.9405 0.0000 0.0000 21891.4973 -27279.8693 309.3598 -49171.3666 -27102.6320 310.8526 -37.9348 -7.1134 311107.0721 16.7466 15.9910 LDB: ============= START OF LOAD BALANCING ============== 28548.6 LDB: ============== END OF LOAD BALANCING =============== 28548.6 LDB: =============== DONE WITH MIGRATION ================ 28548.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28549 LDB: Largest compute 137 load 0.038611 is 12.8% of average load 0.301879 LDB: Average compute 0.011384 is 3.8% of average load 0.301879 LDB: TIME 28549 LOAD: AVG 0.301879 MAX 0.325643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28549 LOAD: AVG 0.301879 MAX 0.325643 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28549 LOAD: AVG 0.301879 MAX 0.319577 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28549 LDB: =============== DONE WITH MIGRATION ================ 28549 Info: useSync: 1 useProxySync: 0 PRESSURE: 44348000 230.561 -120.691 -248.315 -120.691 128.297 104.155 -248.315 104.155 509.686 GPRESSURE: 44348000 285.389 -55.3007 -200.369 -193.149 14.6667 5.5891 -375.511 60.5968 586.052 PRESSAVG: 44348000 56.5947 -13.7134 22.084 -13.7134 -15.5164 29.1881 22.084 29.1881 -33.5283 GPRESSAVG: 44348000 58.2391 -12.7931 21.7008 -16.2917 -16.0455 29.6662 22.4548 28.7711 -32.753 TIMING: 44348000 CPU: 28549.4, 0.00895636/step Wall: 28549.4, 0.00895636/step, 14.0615 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44348000 1796.0108 10327.8624 6784.1706 77.6842 -67394.0754 -870.8851 0.0000 0.0000 21980.9640 -27298.2684 310.6241 -49279.2324 -27124.7606 309.9762 289.5147 295.3690 310477.0300 2.5167 3.1469 PRESSURE: 44348500 -72.6265 -179.263 -23.8333 -179.263 -336.584 -76.0359 -23.8333 -76.0359 51.3231 GPRESSURE: 44348500 -51.8741 10.3001 -73.7787 -251.58 -324.897 -51.9865 -27.2451 -175.282 -10.459 PRESSAVG: 44348500 20.8023 19.3519 -4.76274 19.3519 -6.41233 62.0191 -4.76274 62.0191 -29.2916 GPRESSAVG: 44348500 20.406 18.811 -5.44978 19.6901 -7.50753 60.7312 -3.89213 60.303 -30.5207 TIMING: 44348500 CPU: 28553.9, 0.00892304/step Wall: 28553.9, 0.00892304/step, 14.0079 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44348500 1880.0236 10401.6409 6823.1954 81.8958 -67635.6740 -580.3675 0.0000 0.0000 21794.4757 -27234.8100 307.9887 -49029.2857 -27059.5033 309.7504 -119.2958 -129.0766 310679.4786 -4.9672 -5.8741 PRESSURE: 44349000 -449.218 -104.505 276.919 -104.505 263.413 -369.35 276.919 -369.35 19.4595 GPRESSURE: 44349000 -440.224 -56.6806 331.903 -21.647 248.435 -310.841 23.4674 -330.331 101.369 PRESSAVG: 44349000 7.83888 -12.2788 -7.28604 -12.2788 -75.4721 53.9429 -7.28604 53.9429 -12.9228 GPRESSAVG: 44349000 6.6587 -11.6236 -6.22797 -14.0009 -75.3766 52.6066 -7.94086 55.0299 -12.4999 TIMING: 44349000 CPU: 28558.3, 0.00897448/step Wall: 28558.3, 0.00897448/step, 14.0874 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44349000 1914.2814 10319.8606 6847.9674 75.7738 -67736.3949 -485.8035 0.0000 0.0000 21905.9271 -27158.3882 309.5637 -49064.3153 -26979.2245 308.8621 -55.4486 -30.1400 310661.2285 -26.8520 -27.0726 LDB: ============= START OF LOAD BALANCING ============== 28563 LDB: ============== END OF LOAD BALANCING =============== 28563 LDB: =============== DONE WITH MIGRATION ================ 28563 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28563.3 LDB: Largest compute 137 load 0.037622 is 12.5% of average load 0.300720 LDB: Average compute 0.011324 is 3.8% of average load 0.300720 LDB: TIME 28563.3 LOAD: AVG 0.30072 MAX 0.329699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28563.3 LOAD: AVG 0.30072 MAX 0.329699 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28563.3 LOAD: AVG 0.30072 MAX 0.318686 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28563.4 LDB: =============== DONE WITH MIGRATION ================ 28563.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44349500 -112.237 -178.245 249.098 -178.245 184.237 -81.661 249.098 -81.661 235.078 GPRESSURE: 44349500 74.4825 -87.1742 281.516 -335.971 273.748 -196.826 237.799 -43.0792 106.201 PRESSAVG: 44349500 -19.5709 -12.9622 38.5611 -12.9622 2.26348 -51.5452 38.5611 -51.5452 -19.1047 GPRESSAVG: 44349500 -18.6118 -14.2416 38.0182 -13.3396 1.5437 -51.2394 39.2596 -51.2277 -18.4859 TIMING: 44349500 CPU: 28562.8, 0.00896098/step Wall: 28562.8, 0.00896098/step, 14.065 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44349500 1863.2644 10376.4306 6862.3764 75.5104 -67660.3091 -559.4551 0.0000 0.0000 22002.1667 -27040.0156 310.9237 -49042.1823 -26872.2155 310.6264 102.3595 151.4773 310339.3679 -12.1374 -11.8513 WRITING COORDINATES TO DCD FILE AT STEP 44350000 WRITING COORDINATES TO RESTART FILE AT STEP 44350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44350000 -179.425 -48.3707 357.279 -48.3707 -129.302 17.2126 357.279 17.2126 -534.898 GPRESSURE: 44350000 -64.8362 75.1097 456.945 117.297 -166.699 306.078 290.221 -44.5271 -549.451 PRESSAVG: 44350000 57.0061 1.00297 40.491 1.00297 -101.131 -37.6764 40.491 -37.6764 -17.9397 GPRESSAVG: 44350000 55.3054 0.597428 39.7149 2.06287 -100.516 -37.9293 41.5727 -36.001 -17.2746 TIMING: 44350000 CPU: 28567.3, 0.00900536/step Wall: 28567.3, 0.00900536/step, 14.1334 hours remaining, 3744.339844 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: 44350000 1872.6453 10327.8404 6864.4976 92.4343 -67884.3504 -482.8499 0.0000 0.0000 21877.1923 -27332.5904 309.1577 -49209.7827 -27158.7895 310.7758 -281.2081 -260.3286 310520.4515 -20.6882 -20.8284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44350000 PRESSURE: 44350500 210.477 60.439 -123.965 60.439 508.848 180.139 -123.965 180.139 -295.229 GPRESSURE: 44350500 328.186 -21.1895 -241.348 139.274 475.741 342.282 94.1574 277.529 -282.235 PRESSAVG: 44350500 56.0437 -23.9847 1.32972 -23.9847 -45.2347 -51.1463 1.32972 -51.1463 -22.6134 GPRESSAVG: 44350500 54.9284 -24.6667 -0.54578 -26.2037 -45.9528 -53.2571 2.29134 -51.419 -22.6812 TIMING: 44350500 CPU: 28571.8, 0.0090183/step Wall: 28571.8, 0.0090183/step, 14.1525 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44350500 1830.4134 10256.3357 6890.7529 90.1696 -67607.1901 -605.8090 0.0000 0.0000 21762.2765 -27383.0511 307.5337 -49145.3276 -27217.9562 308.6676 141.3651 173.8973 310013.9698 -3.9348 -4.5685 LDB: ============= START OF LOAD BALANCING ============== 28577.4 LDB: ============== END OF LOAD BALANCING =============== 28577.4 LDB: =============== DONE WITH MIGRATION ================ 28577.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28577.8 LDB: Largest compute 280 load 0.036736 is 12.2% of average load 0.301756 LDB: Average compute 0.011415 is 3.8% of average load 0.301756 LDB: TIME 28577.8 LOAD: AVG 0.301756 MAX 0.325188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28577.8 LOAD: AVG 0.301756 MAX 0.325188 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28577.8 LOAD: AVG 0.301756 MAX 0.318471 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28577.8 LDB: =============== DONE WITH MIGRATION ================ 28577.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44351000 -108.994 -2.12633 -33.5542 -2.12633 -273.082 342.451 -33.5542 342.451 -27.6464 GPRESSURE: 44351000 -214.283 -214.268 127.908 -22.6946 -217.405 224.335 125.864 355.979 26.1928 PRESSAVG: 44351000 -2.72816 -64.7794 37.937 -64.7794 -17.2752 -15.2491 37.937 -15.2491 -15.1531 GPRESSAVG: 44351000 -2.57102 -61.8332 39.529 -65.3052 -16.0607 -13.9921 38.8202 -15.9343 -13.8356 TIMING: 44351000 CPU: 28576.4, 0.00906323/step Wall: 28576.4, 0.00906323/step, 14.2217 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44351000 1821.5497 10425.4674 6863.6149 79.6804 -67796.0088 -626.1012 0.0000 0.0000 21861.7149 -27370.0827 308.9389 -49231.7976 -27200.8162 310.5709 -136.5742 -135.1652 310832.6219 -11.7188 -10.8224 PRESSURE: 44351500 2.69294 438.061 -26.494 438.061 245.227 -238.671 -26.494 -238.671 450.061 GPRESSURE: 44351500 85.0423 245.254 -99.5138 398.497 344.233 -179.763 -113.737 -159.956 256.59 PRESSAVG: 44351500 -42.4471 -16.4415 -7.74992 -16.4415 65.6749 18.497 -7.74992 18.497 24.4167 GPRESSAVG: 44351500 -41.6447 -17.493 -10.2325 -14.6659 67.423 17.3438 -7.52807 20.6355 25.2635 TIMING: 44351500 CPU: 28580.9, 0.00901142/step Wall: 28580.9, 0.00901142/step, 14.1392 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44351500 1843.6871 10447.3336 6884.6001 87.1413 -67802.0008 -631.0296 0.0000 0.0000 21887.8316 -27282.4366 309.3080 -49170.2682 -27105.0429 309.9770 232.6604 228.6216 310920.6626 15.8815 17.0139 PRESSURE: 44352000 -851.263 -245.406 115.879 -245.406 -464.235 -30.6208 115.879 -30.6208 -705.487 GPRESSURE: 44352000 -807.484 -211.927 -84.7276 -48.043 -483.937 19.3933 30.7027 -208.574 -621.791 PRESSAVG: 44352000 8.27694 -39.3824 5.63279 -39.3824 21.3965 -18.1812 5.63279 -18.1812 -14.8512 GPRESSAVG: 44352000 9.6719 -38.4264 8.32721 -38.2538 21.0786 -17.246 4.70743 -20.2746 -15.3072 TIMING: 44352000 CPU: 28585.4, 0.00911384/step Wall: 28585.4, 0.00911384/step, 14.2986 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44352000 1909.6466 10309.7427 6899.8465 81.6637 -67624.4060 -771.6473 0.0000 0.0000 21957.8204 -27237.3334 310.2970 -49195.1538 -27064.2106 309.5556 -673.6618 -637.7372 310789.8277 4.9407 5.1478 PRESSURE: 44352500 -689.284 -67.0076 171.087 -67.0076 -1067.17 275.908 171.087 275.908 -201.418 GPRESSURE: 44352500 -756.777 105.482 5.72326 -99.1362 -845.315 79.0813 295.098 52.9458 -224.165 PRESSAVG: 44352500 -72.0341 34.8647 -5.74998 34.8647 19.1783 -35.6772 -5.74998 -35.6772 -16.9831 GPRESSAVG: 44352500 -70.8587 35.0183 -7.18665 34.4911 17.1352 -35.8106 -7.33879 -35.2865 -19.0469 TIMING: 44352500 CPU: 28590, 0.00912099/step Wall: 28590, 0.00912098/step, 14.3085 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44352500 1888.4270 10309.7283 6889.5008 81.0735 -67563.5713 -828.2619 0.0000 0.0000 21661.0774 -27562.0263 306.1036 -49223.1037 -27394.7870 308.7688 -652.6231 -608.7526 311768.6809 -23.2797 -24.2568 LDB: ============= START OF LOAD BALANCING ============== 28591.9 LDB: ============== END OF LOAD BALANCING =============== 28591.9 LDB: =============== DONE WITH MIGRATION ================ 28591.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28592.3 LDB: Largest compute 280 load 0.038774 is 12.9% of average load 0.299964 LDB: Average compute 0.011350 is 3.8% of average load 0.299964 LDB: TIME 28592.3 LOAD: AVG 0.299964 MAX 0.327018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28592.3 LOAD: AVG 0.299964 MAX 0.327018 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28592.3 LOAD: AVG 0.299964 MAX 0.317421 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28592.3 LDB: =============== DONE WITH MIGRATION ================ 28592.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44353000 18.3355 174.487 115.975 174.487 -309.226 582.427 115.975 582.427 415.858 GPRESSURE: 44353000 75.1969 225.555 53.9865 94.1913 -296.564 513.18 147.356 594.573 410.386 PRESSAVG: 44353000 -0.876165 9.7584 24.5067 9.7584 15.1124 -18.7221 24.5067 -18.7221 45.0137 GPRESSAVG: 44353000 -0.853219 7.89482 23.8202 10.8091 13.959 -18.6814 24.9602 -16.9463 44.6593 TIMING: 44353000 CPU: 28594.5, 0.00899633/step Wall: 28594.5, 0.00899633/step, 14.1117 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44353000 1896.8219 10298.2700 6893.1032 91.2024 -67632.5523 -716.4396 0.0000 0.0000 21900.1358 -27269.4586 309.4819 -49169.5944 -27093.3781 308.9173 41.6558 63.0064 311024.5074 19.7500 19.2550 PRESSURE: 44353500 126.824 51.1776 243.1 51.1776 267.272 76.8694 243.1 76.8694 44.4553 GPRESSURE: 44353500 268.826 190.5 111.736 190.169 77.0657 -67.1027 205.453 -7.32094 61.7493 PRESSAVG: 44353500 -8.29851 23.6755 18.3416 23.6755 -7.12135 12.4709 18.3416 12.4709 2.61304 GPRESSAVG: 44353500 -10.6755 23.4359 17.3205 21.2423 -6.86537 12.6087 19.2471 12.3245 1.91767 TIMING: 44353500 CPU: 28599, 0.00900054/step Wall: 28599, 0.00900054/step, 14.1171 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44353500 1901.4734 10321.5637 6863.7623 84.5618 -67594.6858 -674.3346 0.0000 0.0000 21757.2677 -27340.3915 307.4629 -49097.6592 -27173.8179 309.3926 146.1840 135.8803 311248.5115 -4.2689 -5.2077 PRESSURE: 44354000 -78.1146 145.221 -47.229 145.221 -348.297 32.7962 -47.229 32.7962 -548.569 GPRESSURE: 44354000 -31.3063 139.954 -121.346 160.414 -315.615 -63.3763 81.65 203 -529.387 PRESSAVG: 44354000 40.187 -5.23726 -51.5462 -5.23726 -15.9836 11.2477 -51.5462 11.2477 9.8522 GPRESSAVG: 44354000 39.0759 -2.51047 -50.9683 -4.748 -11.15 10.542 -50.258 7.42067 10.7611 TIMING: 44354000 CPU: 28603.5, 0.00894058/step Wall: 28603.5, 0.00894058/step, 14.0218 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44354000 1846.9573 10456.1857 6864.0622 91.3285 -67972.0442 -475.1204 0.0000 0.0000 21896.7053 -27291.9256 309.4334 -49188.6309 -27122.9122 309.6813 -324.9935 -292.1029 311297.5948 11.3519 12.8956 LDB: ============= START OF LOAD BALANCING ============== 28606.3 LDB: ============== END OF LOAD BALANCING =============== 28606.3 LDB: =============== DONE WITH MIGRATION ================ 28606.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28606.7 LDB: Largest compute 93 load 0.037084 is 12.4% of average load 0.299930 LDB: Average compute 0.011341 is 3.8% of average load 0.299930 LDB: TIME 28606.7 LOAD: AVG 0.29993 MAX 0.325047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28606.7 LOAD: AVG 0.29993 MAX 0.325047 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28606.7 LOAD: AVG 0.29993 MAX 0.317388 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28606.7 LDB: =============== DONE WITH MIGRATION ================ 28606.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44354500 8.73323 -125.658 -179.778 -125.658 327.916 40.6657 -179.778 40.6657 430.318 GPRESSURE: 44354500 39.3426 -288.243 -167.193 -94.1084 253.849 -71.2415 -117.905 208.011 510.669 PRESSAVG: 44354500 -29.2554 -32.7743 26.3322 -32.7743 -3.18014 16.5419 26.3322 16.5419 -11.2173 GPRESSAVG: 44354500 -29.8919 -32.4503 26.6361 -32.6496 -4.24079 14.5977 24.4828 17.9557 -11.5556 TIMING: 44354500 CPU: 28608, 0.00899221/step Wall: 28608, 0.0089922/step, 14.1015 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44354500 1843.8511 10335.9701 6922.7591 103.8902 -67709.1527 -690.6594 0.0000 0.0000 21988.3978 -27204.9439 310.7292 -49193.3417 -27038.2019 310.4035 255.6555 267.9536 311754.9483 -14.5510 -15.2294 WRITING COORDINATES TO DCD FILE AT STEP 44355000 WRITING COORDINATES TO RESTART FILE AT STEP 44355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44355000 46.6713 50.3981 292.881 50.3981 -309.908 7.01226 292.881 7.01226 -162.572 GPRESSURE: 44355000 7.18527 -60.5638 335.204 50.287 -206.04 48.9176 242.242 62.8134 -247.502 PRESSAVG: 44355000 65.0784 -1.73924 24.4455 -1.73924 -56.8664 28.0428 24.4455 28.0428 0.035421 GPRESSAVG: 44355000 65.2411 -1.3579 24.3939 -2.9709 -56.5367 28.7938 24.9856 26.7916 0.396415 TIMING: 44355000 CPU: 28612.5, 0.0089996/step Wall: 28612.5, 0.0089996/step, 14.1119 hours remaining, 3744.339844 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: 44355000 1827.0866 10342.9485 6877.6947 72.6855 -67553.9915 -657.0672 0.0000 0.0000 21746.1513 -27344.4920 307.3058 -49090.6433 -27173.2146 309.4321 -141.9364 -148.7857 311078.8233 2.7492 3.0336 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44355000 PRESSURE: 44355500 473.418 552.723 134.256 552.723 696.578 10.0779 134.256 10.0779 -23.3393 GPRESSURE: 44355500 421.45 576.014 189.096 539.997 587.032 -128.266 310.549 210.38 131.161 PRESSAVG: 44355500 0.859527 -37.568 19.8133 -37.568 43.7085 48.1597 19.8133 48.1597 -13.9577 GPRESSAVG: 44355500 0.882971 -38.8028 20.4282 -36.0004 41.7562 49.7197 19.0183 47.2506 -14.0347 TIMING: 44355500 CPU: 28616.9, 0.0089543/step Wall: 28616.9, 0.0089543/step, 14.0396 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44355500 1791.4177 10407.6182 6898.9565 87.6103 -67832.5851 -562.8437 0.0000 0.0000 22054.5539 -27155.2721 311.6640 -49209.8260 -26986.1654 309.0082 382.2190 379.8810 310428.2414 10.2035 9.5348 LDB: ============= START OF LOAD BALANCING ============== 28620.7 LDB: ============== END OF LOAD BALANCING =============== 28620.7 LDB: =============== DONE WITH MIGRATION ================ 28620.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28621 LDB: Largest compute 96 load 0.037110 is 12.3% of average load 0.301229 LDB: Average compute 0.011346 is 3.8% of average load 0.301229 LDB: TIME 28621 LOAD: AVG 0.301229 MAX 0.327876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28621 LOAD: AVG 0.301229 MAX 0.327876 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28621 LOAD: AVG 0.301229 MAX 0.319275 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28621 LDB: =============== DONE WITH MIGRATION ================ 28621 Info: useSync: 1 useProxySync: 0 PRESSURE: 44356000 140.034 66.3987 -97.794 66.3987 516.202 7.48142 -97.794 7.48142 456.451 GPRESSURE: 44356000 232.647 37.9663 2.34223 152.316 486.11 -13.6553 -208.242 -181.24 471.095 PRESSAVG: 44356000 -6.14166 -50.1289 1.75563 -50.1289 5.2944 13.7015 1.75563 13.7015 -2.46854 GPRESSAVG: 44356000 -5.97143 -49.718 1.08658 -49.5193 6.5368 12.0803 0.497937 12.5497 -2.32305 TIMING: 44356000 CPU: 28621.4, 0.00893411/step Wall: 28621.4, 0.00893411/step, 14.0067 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44356000 1878.0700 10352.7306 6889.1135 88.2510 -67648.4085 -563.7924 0.0000 0.0000 21935.5754 -27068.4603 309.9827 -49004.0358 -26901.3799 310.5281 370.8959 396.6174 310829.6351 -1.1053 -0.5859 PRESSURE: 44356500 -289.562 -491.956 12.4791 -491.956 36.857 2.64797 12.4791 2.64797 -253.11 GPRESSURE: 44356500 -159.689 -512.192 292.182 -487.079 41.8692 -51.9043 -104.129 57.5146 -292.816 PRESSAVG: 44356500 -28.97 -58.0262 -60.66 -58.0262 30.3864 -4.23768 -60.66 -4.23768 -0.277212 GPRESSAVG: 44356500 -26.194 -58.2439 -58.7992 -56.8883 29.3043 -3.66772 -59.1404 -4.87096 -1.48719 TIMING: 44356500 CPU: 28625.9, 0.00892455/step Wall: 28625.9, 0.00892455/step, 13.9905 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44356500 1844.8130 10323.3007 6886.3122 75.9367 -67631.3288 -651.9623 0.0000 0.0000 22049.4451 -27103.4835 311.5918 -49152.9286 -26921.2241 310.9077 -168.6050 -136.8787 312247.9143 0.3797 0.5410 PRESSURE: 44357000 -172.941 -244.368 -77.7026 -244.368 -67.4704 99.4298 -77.7026 99.4298 365.608 GPRESSURE: 44357000 -146.433 -302.274 -23.6789 -315.756 -178.404 291.02 -115.553 86.9024 398.359 PRESSAVG: 44357000 -56.2545 -60.2017 -30.2617 -60.2017 17.1238 15.5983 -30.2617 15.5983 -16.3534 GPRESSAVG: 44357000 -57.6257 -58.7812 -33.6318 -59.8268 16.047 16.3274 -29.5092 17.0651 -16.6861 TIMING: 44357000 CPU: 28630.3, 0.00894747/step Wall: 28630.3, 0.00894747/step, 14.0252 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44357000 1888.3622 10270.0069 6936.7932 84.4180 -67502.4505 -722.2006 0.0000 0.0000 21922.2638 -27122.8069 309.7946 -49045.0707 -26953.1585 310.2556 41.7323 24.5076 310741.8024 -18.4947 -19.4216 LDB: ============= START OF LOAD BALANCING ============== 28635 LDB: ============== END OF LOAD BALANCING =============== 28635 LDB: =============== DONE WITH MIGRATION ================ 28635 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28635.3 LDB: Largest compute 280 load 0.036718 is 12.2% of average load 0.300671 LDB: Average compute 0.011322 is 3.8% of average load 0.300671 LDB: TIME 28635.3 LOAD: AVG 0.300671 MAX 0.324304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28635.3 LOAD: AVG 0.300671 MAX 0.324304 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28635.3 LOAD: AVG 0.300671 MAX 0.318481 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28635.3 LDB: =============== DONE WITH MIGRATION ================ 28635.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44357500 41.6987 -168.487 -155.646 -168.487 -47.9064 -254.513 -155.646 -254.513 -443.664 GPRESSURE: 44357500 -23.1462 -212.002 -155.466 -212.258 82.287 -192.397 8.71022 -301.125 -397.693 PRESSAVG: 44357500 31.6935 -38.0434 12.6413 -38.0434 25.1947 -15.3999 12.6413 -15.3999 -23.071 GPRESSAVG: 44357500 31.2029 -36.9547 12.2727 -38.8719 26.642 -15.1841 12.5915 -16.4764 -23.0828 TIMING: 44357500 CPU: 28634.8, 0.00897502/step Wall: 28634.8, 0.00897502/step, 14.0671 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44357500 1837.9350 10367.4846 6876.3794 96.7547 -67900.8512 -626.2665 0.0000 0.0000 22032.5840 -27315.9800 311.3536 -49348.5640 -27143.3913 310.4617 -149.9571 -112.8508 310952.8904 11.2724 11.5874 PRESSURE: 44358000 -642.552 -191.704 -178.592 -191.704 -730.789 -264.835 -178.592 -264.835 97.5469 GPRESSURE: 44358000 -538.426 -163.135 -247.438 -35.0179 -730.077 -167.52 80.4165 -382.732 117.621 PRESSAVG: 44358000 -56.7751 -26.7598 3.05089 -26.7598 71.0128 -47.0748 3.05089 -47.0748 7.82782 GPRESSAVG: 44358000 -56.8737 -24.968 2.79467 -27.0355 70.3103 -46.193 6.38752 -48.2827 8.5168 TIMING: 44358000 CPU: 28639.3, 0.00895782/step Wall: 28639.3, 0.00895782/step, 14.0389 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44358000 1917.0437 10279.4318 6865.0385 79.1444 -67796.5477 -695.8895 0.0000 0.0000 21860.1349 -27491.6438 308.9166 -49351.7787 -27320.1454 308.9010 -425.2647 -383.6271 310361.9978 7.3552 7.3178 PRESSURE: 44358500 -37.2566 261.094 -19.3612 261.094 -71.4492 52.9657 -19.3612 52.9657 37.0579 GPRESSURE: 44358500 -72.8007 182.644 -27.4368 107.304 -24.6994 46.3258 -127.689 181.153 33.4098 PRESSAVG: 44358500 -76.3946 46.4286 -7.0146 46.4286 -35.1717 -3.82599 -7.0146 -3.82599 23.1553 GPRESSAVG: 44358500 -76.1673 47.4355 -6.68953 46.1562 -36.9527 -0.547984 -8.28074 -4.43369 23.6702 TIMING: 44358500 CPU: 28643.8, 0.00898621/step Wall: 28643.8, 0.00898621/step, 14.0821 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44358500 1835.5094 10275.1708 6846.7587 84.0262 -67781.3678 -596.2726 0.0000 0.0000 21804.9076 -27531.2676 308.1362 -49336.1753 -27363.1827 308.8302 -23.8826 -21.3634 310808.2794 -29.4703 -29.8166 LDB: ============= START OF LOAD BALANCING ============== 28649.3 LDB: ============== END OF LOAD BALANCING =============== 28649.3 LDB: =============== DONE WITH MIGRATION ================ 28649.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28649.7 LDB: Largest compute 2520 load 0.037928 is 12.6% of average load 0.301473 LDB: Average compute 0.011364 is 3.8% of average load 0.301473 LDB: TIME 28649.7 LOAD: AVG 0.301473 MAX 0.326559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28649.7 LOAD: AVG 0.301473 MAX 0.326559 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28649.7 LOAD: AVG 0.301473 MAX 0.319305 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28649.7 LDB: =============== DONE WITH MIGRATION ================ 28649.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44359000 121.835 63.0956 87.919 63.0956 915.384 -227.817 87.919 -227.817 -31.8526 GPRESSURE: 44359000 161.125 84.018 136.147 -190.979 789.356 -45.7914 145.842 -263.181 208.523 PRESSAVG: 44359000 -60.3994 24.4913 22.3879 24.4913 30.1836 70.3548 22.3879 70.3548 5.25047 GPRESSAVG: 44359000 -58.4739 25.2668 20.7546 22.9516 31.0021 68.2124 21.5993 70.4475 3.54377 TIMING: 44359000 CPU: 28648.3, 0.00896699/step Wall: 28648.3, 0.00896699/step, 14.0508 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44359000 1829.3695 10449.6684 6892.0816 83.5231 -67960.9271 -438.4088 0.0000 0.0000 22085.4631 -27059.2303 312.1008 -49144.6934 -26883.5276 309.3685 335.1221 386.3347 309968.8007 -8.3218 -7.9760 PRESSURE: 44359500 -310.114 190.261 -74.8252 190.261 47.6526 176.686 -74.8252 176.686 393.823 GPRESSURE: 44359500 -209.001 22.5117 48.1433 128.502 -8.68176 234.216 -90.6242 125.813 402.353 PRESSAVG: 44359500 28.8555 19.3082 24.9825 19.3082 11.5187 -47.8196 24.9825 -47.8196 -11.3482 GPRESSAVG: 44359500 27.3351 17.7945 26.5763 20.6385 11.1433 -45.4333 24.1076 -45.2897 -11.1916 TIMING: 44359500 CPU: 28652.8, 0.00898872/step Wall: 28652.8, 0.00898872/step, 14.0836 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44359500 1852.2906 10348.0668 6879.7227 82.1187 -67802.2910 -626.9545 0.0000 0.0000 22229.3375 -27037.7092 314.1340 -49267.0467 -26858.2671 311.4409 43.7874 61.5568 309844.8120 9.6753 9.0956 WRITING COORDINATES TO DCD FILE AT STEP 44360000 WRITING COORDINATES TO RESTART FILE AT STEP 44360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44360000 152.259 -244.201 -43.9828 -244.201 237.245 21.32 -43.9828 21.32 -25.576 GPRESSURE: 44360000 228.333 -256.236 74.5539 -327.045 209.97 -33.8266 105.598 -68.2032 -68.6557 PRESSAVG: 44360000 58.6136 -13.98 17.2435 -13.98 -21.2782 0.124028 17.2435 0.124028 -25.6357 GPRESSAVG: 44360000 58.186 -15.1189 17.5388 -14.7712 -23.0824 0.390972 19.1812 0.014463 -23.8349 TIMING: 44360000 CPU: 28657.3, 0.00911152/step Wall: 28657.3, 0.00911152/step, 14.2747 hours remaining, 3744.339844 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: 44360000 1853.8912 10387.3065 6862.2844 71.4598 -67666.5399 -540.7636 0.0000 0.0000 21945.4501 -27086.9114 310.1222 -49032.3615 -26916.3654 310.6170 121.3094 123.2157 310705.8949 3.8999 3.7562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44360000 PRESSURE: 44360500 -305.036 -165.323 509.599 -165.323 105.562 -231.45 509.599 -231.45 -1094.08 GPRESSURE: 44360500 -328.46 -105.376 507.019 -123.385 134.482 -325.357 436.978 -232.19 -983.552 PRESSAVG: 44360500 -15.2593 -38.7051 53.2887 -38.7051 -21.5903 -3.46604 53.2887 -3.46604 -30.0381 GPRESSAVG: 44360500 -15.9348 -37.4656 54.7911 -39.1619 -21.4033 -4.46078 52.3215 -2.00185 -29.0556 TIMING: 44360500 CPU: 28661.8, 0.00887551/step Wall: 28661.8, 0.00887551/step, 13.9037 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44360500 1930.1918 10347.0056 6815.1563 86.5163 -67526.3522 -698.9997 0.0000 0.0000 21924.2238 -27122.2580 309.8223 -49046.4819 -26951.6246 310.8291 -431.1861 -392.5100 312004.7213 -22.2959 -22.1312 LDB: ============= START OF LOAD BALANCING ============== 28663.7 LDB: ============== END OF LOAD BALANCING =============== 28663.7 LDB: =============== DONE WITH MIGRATION ================ 28663.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28664.1 LDB: Largest compute 137 load 0.037350 is 12.4% of average load 0.300211 LDB: Average compute 0.011328 is 3.8% of average load 0.300211 LDB: TIME 28664.1 LOAD: AVG 0.300211 MAX 0.33005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28664.1 LOAD: AVG 0.300211 MAX 0.33005 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28664.1 LOAD: AVG 0.300211 MAX 0.317516 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28664.1 LDB: =============== DONE WITH MIGRATION ================ 28664.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44361000 -265.623 133.298 204.485 133.298 -549.304 6.24022 204.485 6.24022 -373.542 GPRESSURE: 44361000 -294.107 126.548 129.554 116.405 -382.14 -55.9107 328.01 16.5194 -389.082 PRESSAVG: 44361000 39.2229 48.3667 16.6412 48.3667 12.3037 -22.1698 16.6412 -22.1698 5.57372 GPRESSAVG: 44361000 39.0326 49.5419 17.4832 45.8733 15.0592 -21.0017 19.4712 -22.1218 5.84256 TIMING: 44361000 CPU: 28666.3, 0.00897112/step Wall: 28666.3, 0.00897113/step, 14.0523 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44361000 1917.2517 10367.2759 6906.9624 84.4197 -67854.3654 -594.3041 0.0000 0.0000 22049.9029 -27122.8571 311.5983 -49172.7599 -26956.8015 311.7096 -396.1565 -355.1098 310137.3806 19.0334 19.9781 PRESSURE: 44361500 -127.538 29.8787 -130.486 29.8787 -333.128 75.9601 -130.486 75.9601 312.64 GPRESSURE: 44361500 -246.364 40.1566 19.9189 266.919 -135.39 224.394 -273.272 97.5505 211.542 PRESSAVG: 44361500 -20.7802 29.3804 5.6723 29.3804 50.817 64.1336 5.6723 64.1336 10.6372 GPRESSAVG: 44361500 -21.2969 28.6733 5.93957 28.2946 52.9493 63.1521 6.02337 62.7538 9.75825 TIMING: 44361500 CPU: 28670.7, 0.00893499/step Wall: 28670.7, 0.00893499/step, 13.9944 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44361500 1860.2705 10539.9307 6871.7790 80.7339 -67521.3956 -887.3836 0.0000 0.0000 21894.8968 -27161.1684 309.4078 -49056.0652 -26992.0603 310.8801 -49.3420 -56.7375 310798.1819 13.5580 13.8035 PRESSURE: 44362000 -156.916 -260.247 430.352 -260.247 -345.452 -302.166 430.352 -302.166 721.857 GPRESSURE: 44362000 -157.242 -116.359 378.564 -280.419 -328.142 -229.344 221.503 -106.413 673.421 PRESSAVG: 44362000 -12.4336 8.76898 -8.07145 8.76898 32.9193 25.9038 -8.07144 25.9038 25.2001 GPRESSAVG: 44362000 -12.7326 7.18693 -8.65081 8.53321 31.3278 28.408 -8.03085 26.9199 24.234 TIMING: 44362000 CPU: 28675.2, 0.00890255/step Wall: 28675.2, 0.00890255/step, 13.9424 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44362000 1933.2975 10338.0525 6855.9167 84.1871 -67649.5397 -719.0867 0.0000 0.0000 21929.1545 -27228.0181 309.8920 -49157.1727 -27059.3672 310.0459 73.1629 62.6793 311135.7315 15.2286 14.2764 LDB: ============= START OF LOAD BALANCING ============== 28678 LDB: ============== END OF LOAD BALANCING =============== 28678 LDB: =============== DONE WITH MIGRATION ================ 28678 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28678.4 LDB: Largest compute 280 load 0.037846 is 12.5% of average load 0.301615 LDB: Average compute 0.011378 is 3.8% of average load 0.301615 LDB: TIME 28678.4 LOAD: AVG 0.301615 MAX 0.331825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28678.4 LOAD: AVG 0.301615 MAX 0.331825 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28678.4 LOAD: AVG 0.301615 MAX 0.319539 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28678.4 LDB: =============== DONE WITH MIGRATION ================ 28678.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44362500 -5.68689 -190.638 86.1247 -190.638 -44.1715 -136.031 86.1247 -136.031 -242.233 GPRESSURE: 44362500 75.4229 -283.541 85.5302 -172.2 -65.8427 3.24883 -25.1587 -30.1125 -225.918 PRESSAVG: 44362500 25.092 -64.498 8.48573 -64.498 -11.0906 5.45517 8.48573 5.45517 28.4129 GPRESSAVG: 44362500 24.8574 -64.7621 9.56273 -63.7002 -11.981 5.70557 6.50452 3.76966 29.0527 TIMING: 44362500 CPU: 28679.7, 0.00898671/step Wall: 28679.7, 0.00898672/step, 14.0729 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44362500 1824.1104 10277.2466 6807.3356 94.0272 -67783.7786 -641.9083 0.0000 0.0000 21912.3023 -27510.6646 309.6538 -49422.9670 -27329.0941 310.0636 -97.3639 -72.1126 310261.3841 14.1381 13.9764 PRESSURE: 44363000 -230.354 249.092 76.8804 249.092 44.956 500.462 76.8804 500.462 376.443 GPRESSURE: 44363000 -45.0353 95.8368 90.7197 169.802 132.891 471.34 282.919 425.607 166.297 PRESSAVG: 44363000 -2.94647 -6.61253 -6.89625 -6.61253 61.1961 20.6951 -6.89625 20.6951 33.0226 GPRESSAVG: 44363000 -2.77747 -4.94365 -6.93615 -4.784 63.8165 20.3085 -5.48356 20.6162 32.7497 TIMING: 44363000 CPU: 28684.2, 0.0089621/step Wall: 28684.2, 0.0089621/step, 14.0332 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44363000 1870.5281 10257.1343 6851.6119 90.8421 -67785.9362 -784.1404 0.0000 0.0000 21968.1961 -27531.7642 310.4437 -49499.9603 -27364.6678 309.4671 63.6817 84.7176 310340.6912 30.4241 31.2629 PRESSURE: 44363500 -199.414 -30.4363 193.504 -30.4363 1.90322 55.4988 193.504 55.4988 389.697 GPRESSURE: 44363500 -126.86 196.199 277.101 129.756 -98.0339 165.797 169.573 -212.963 439.208 PRESSAVG: 44363500 51.3797 16.3904 -5.6176 16.3904 -65.4739 -34.0576 -5.6176 -34.0576 3.80979 GPRESSAVG: 44363500 51.0023 16.0841 -3.86381 13.6452 -65.3234 -35.2322 -6.52855 -32.4114 2.32577 TIMING: 44363500 CPU: 28688.6, 0.00897079/step Wall: 28688.6, 0.00897079/step, 14.0455 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44363500 1903.1644 10343.6578 6865.8812 77.5824 -68017.3762 -553.0914 0.0000 0.0000 22009.3399 -27370.8419 311.0251 -49380.1819 -27199.2825 309.8390 64.0619 71.4382 310112.3871 -3.4281 -3.9984 LDB: ============= START OF LOAD BALANCING ============== 28692.4 LDB: ============== END OF LOAD BALANCING =============== 28692.4 LDB: =============== DONE WITH MIGRATION ================ 28692.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28692.7 LDB: Largest compute 96 load 0.039788 is 13.2% of average load 0.300924 LDB: Average compute 0.011349 is 3.8% of average load 0.300924 LDB: TIME 28692.7 LOAD: AVG 0.300924 MAX 0.324999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28692.7 LOAD: AVG 0.300924 MAX 0.324999 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28692.7 LOAD: AVG 0.300924 MAX 0.318924 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28692.7 LDB: =============== DONE WITH MIGRATION ================ 28692.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44364000 20.6703 -221.888 98.5535 -221.888 -104.288 39.8609 98.5535 39.8609 -897.671 GPRESSURE: 44364000 43.4021 -216.39 186.175 -111.016 -287.524 100.824 -32.9744 115.27 -665.38 PRESSAVG: 44364000 -6.63754 2.78044 1.64772 2.78044 -32.8793 -22.3524 1.64772 -22.3524 31.5904 GPRESSAVG: 44364000 -3.94721 2.17297 1.15998 4.97324 -35.6894 -23.0671 2.90382 -24.4618 32.9276 TIMING: 44364000 CPU: 28693.1, 0.00895535/step Wall: 28693.1, 0.00895535/step, 14.0201 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44364000 1900.9372 10214.0767 6868.6442 88.6650 -67859.7747 -550.6445 0.0000 0.0000 21938.4487 -27399.6475 310.0233 -49338.0962 -27223.9747 309.7288 -327.0962 -303.1673 311015.0381 -2.6422 -2.2363 PRESSURE: 44364500 113.631 -330.364 -159.225 -330.364 30.1565 85.3782 -159.225 85.3782 -118.356 GPRESSURE: 44364500 76.0251 -146.933 -151.385 -151.755 34.6117 227.175 -255.86 318.744 4.21946 PRESSAVG: 44364500 -45.8566 28.3904 -15.7659 28.3904 9.52383 40.6318 -15.7659 40.6318 -21.0455 GPRESSAVG: 44364500 -47.2346 28.5002 -15.3268 28.838 11.799 42.9111 -16.1346 41.4623 -22.0741 TIMING: 44364500 CPU: 28697.6, 0.00894149/step Wall: 28697.6, 0.0089415/step, 13.9972 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44364500 1877.7321 10257.6861 6829.3377 77.9539 -67837.2270 -573.3021 0.0000 0.0000 21801.5002 -27566.3191 308.0880 -49367.8193 -27389.5527 309.9587 8.4774 38.2854 310761.9342 -19.1261 -19.1699 WRITING COORDINATES TO DCD FILE AT STEP 44365000 WRITING COORDINATES TO RESTART FILE AT STEP 44365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44365000 308.203 -17.4598 50.8857 -17.4598 193.24 119.637 50.8857 119.637 2.42428 GPRESSURE: 44365000 333.235 -213.327 78.623 -2.5394 191.535 113.289 -23.2042 289.683 -8.12685 PRESSAVG: 44365000 -31.5012 6.05853 -6.04923 6.05853 -27.5437 -31.8738 -6.04923 -31.8738 -23.8224 GPRESSAVG: 44365000 -29.1895 5.615 -6.83285 4.57736 -27.318 -31.5206 -6.83066 -31.2057 -23.4277 TIMING: 44365000 CPU: 28702.1, 0.00895886/step Wall: 28702.1, 0.00895886/step, 14.0231 hours remaining, 3744.339844 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: 44365000 1863.3271 10255.1534 6914.5299 78.1712 -67896.7967 -630.2378 0.0000 0.0000 22043.2100 -27372.6429 311.5037 -49415.8529 -27194.1706 308.9726 167.9557 172.2144 310443.1455 -27.6224 -26.6451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44365000 LDB: ============= START OF LOAD BALANCING ============== 28706.7 LDB: ============== END OF LOAD BALANCING =============== 28706.7 LDB: =============== DONE WITH MIGRATION ================ 28706.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28707.1 LDB: Largest compute 280 load 0.038618 is 12.8% of average load 0.301868 LDB: Average compute 0.011370 is 3.8% of average load 0.301868 LDB: TIME 28707.1 LOAD: AVG 0.301868 MAX 0.326631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28707.1 LOAD: AVG 0.301868 MAX 0.326631 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28707.1 LOAD: AVG 0.301868 MAX 0.319734 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28707.1 LDB: =============== DONE WITH MIGRATION ================ 28707.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44365500 89.193 229.737 172.683 229.737 -393.446 -111.301 172.683 -111.301 -295.87 GPRESSURE: 44365500 32.2025 73.965 179.572 148.116 -300.822 -7.35332 32.6586 15.9106 -296.056 PRESSAVG: 44365500 2.91621 29.0724 -12.1028 29.0724 9.94405 -1.38466 -12.1028 -1.38466 13.8726 GPRESSAVG: 44365500 1.98178 27.2426 -11.5698 29.7232 10.5724 -1.32874 -10.1878 -1.77992 13.1353 TIMING: 44365500 CPU: 28706.5, 0.00895298/step Wall: 28706.5, 0.00895297/step, 14.0126 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44365500 1835.1058 10346.1225 6869.0394 84.1549 -67775.7096 -730.6978 0.0000 0.0000 22076.6206 -27295.3641 311.9759 -49371.9847 -27127.1985 310.2680 -200.0408 -188.2251 309979.0296 8.9110 8.5631 PRESSURE: 44366000 -248.083 143.366 -165.576 143.366 -266.399 -289.224 -165.576 -289.224 507.135 GPRESSURE: 44366000 -151.624 337.96 -212.821 31.1558 -176.089 -336.567 -110.89 -339.753 408.77 PRESSAVG: 44366000 -69.1623 2.13653 -23.8335 2.13653 -22.0307 20.3021 -23.8335 20.3021 -31.0186 GPRESSAVG: 44366000 -66.444 2.2648 -23.2094 3.29068 -21.9468 22.2348 -23.1219 19.1525 -31.3575 TIMING: 44366000 CPU: 28711, 0.00885263/step Wall: 28711, 0.00885263/step, 13.8544 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44366000 1844.5119 10241.9763 6809.8904 85.4441 -67712.4286 -665.5968 0.0000 0.0000 21992.5490 -27403.6536 310.7878 -49396.2026 -27229.9362 309.9356 -2.4492 27.0189 310798.8640 -40.7372 -39.9161 PRESSURE: 44366500 -278.014 97.6799 -42.0206 97.6799 13.5439 378.574 -42.0206 378.574 4.65138 GPRESSURE: 44366500 -174.181 199.246 -151.335 95.4457 45.9173 356.386 -183.481 444.83 -9.33207 PRESSAVG: 44366500 7.08724 24.1773 45.8256 24.1773 -50.5179 12.2003 45.8256 12.2003 -16.6217 GPRESSAVG: 44366500 6.62504 24.2917 46.2282 22.4119 -50.1351 11.5094 45.1239 13.1658 -13.0494 TIMING: 44366500 CPU: 28715.4, 0.0089229/step Wall: 28715.4, 0.0089229/step, 13.9631 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44366500 1835.0011 10313.4230 6822.3977 83.8683 -67750.1184 -611.0002 0.0000 0.0000 22105.8440 -27200.5845 312.3888 -49306.4285 -27029.1952 309.8164 -86.6062 -45.8651 310856.4998 -20.0175 -18.8532 LDB: ============= START OF LOAD BALANCING ============== 28720.9 LDB: ============== END OF LOAD BALANCING =============== 28720.9 LDB: =============== DONE WITH MIGRATION ================ 28720.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28721.3 LDB: Largest compute 2484 load 0.038369 is 12.7% of average load 0.301246 LDB: Average compute 0.011373 is 3.8% of average load 0.301246 LDB: TIME 28721.3 LOAD: AVG 0.301246 MAX 0.322051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28721.3 LOAD: AVG 0.301246 MAX 0.322051 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28721.3 LOAD: AVG 0.301246 MAX 0.319047 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28721.3 LDB: =============== DONE WITH MIGRATION ================ 28721.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44367000 -294.485 181.437 -71.5225 181.437 -135.426 -222.88 -71.5225 -222.88 305.844 GPRESSURE: 44367000 -155.468 302.733 -2.8143 263.491 -156.429 -97.0124 -249.132 -153.354 269.721 PRESSAVG: 44367000 -31.5753 36.6371 -2.89076 36.6371 -32.108 35.0638 -2.89076 35.0638 -27.2578 GPRESSAVG: 44367000 -28.2962 37.9442 0.978692 36.2261 -33.5344 32.6184 -3.94916 37.8297 -28.5377 TIMING: 44367000 CPU: 28719.9, 0.00895789/step Wall: 28719.9, 0.00895789/step, 14.0166 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44367000 1836.9060 10108.4431 6829.0370 91.2406 -67738.7671 -583.2932 0.0000 0.0000 21766.7027 -27689.7309 307.5963 -49456.4336 -27516.8954 309.3765 -41.3556 -14.0584 309743.5514 -30.3137 -30.1228 PRESSURE: 44367500 -21.4646 -126.29 255.547 -126.29 372.225 -143.166 255.547 -143.166 -2.88044 GPRESSURE: 44367500 144.037 -249.072 76.1948 -134.698 414.448 -315.043 237.375 -113.681 -148.404 PRESSAVG: 44367500 -5.54808 -22.721 30.0211 -22.721 -38.0215 -29.7313 30.0211 -29.7313 31.4643 GPRESSAVG: 44367500 -7.63965 -25.1913 29.53 -23.8878 -36.6595 -31.4417 34.2235 -28.4614 31.8193 TIMING: 44367500 CPU: 28724.4, 0.00896507/step Wall: 28724.4, 0.00896507/step, 14.0266 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44367500 1822.6735 10142.0694 6902.3941 88.2945 -67747.9905 -702.0023 0.0000 0.0000 22028.0909 -27466.4703 311.2901 -49494.5613 -27304.1455 307.5724 115.9600 136.6938 309644.8459 -4.0351 -4.1599 PRESSURE: 44368000 190.433 -85.6835 176.099 -85.6835 101.447 30.1206 176.099 30.1206 170.544 GPRESSURE: 44368000 427.244 -87.643 132.712 -99.2543 10.4793 105.904 180.373 12.2218 79.6183 PRESSAVG: 44368000 61.802 -24.2981 -20.6986 -24.2981 -142.636 -0.131077 -20.6986 -0.131077 -47.7003 GPRESSAVG: 44368000 62.6117 -22.5063 -20.5412 -21.9911 -143.12 0.611979 -21.6222 -0.672467 -46.2414 TIMING: 44368000 CPU: 28728.9, 0.00894323/step Wall: 28728.9, 0.00894323/step, 13.9912 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44368000 1864.6688 10238.6313 6880.6619 86.0736 -68057.0428 -508.2533 0.0000 0.0000 22007.5360 -27487.7245 310.9996 -49495.2605 -27317.4422 309.5966 154.1416 172.4471 309514.3818 -42.8449 -42.2498 PRESSURE: 44368500 -71.4026 -378.167 460.24 -378.167 -83.3008 232.816 460.24 232.816 -319.957 GPRESSURE: 44368500 -117.453 -303.337 416.631 -184.257 -40.8339 108.981 273.255 317.125 -278.139 PRESSAVG: 44368500 30.517 -87.4654 -48.126 -87.4654 -47.1733 -26.783 -48.126 -26.783 -14.9841 GPRESSAVG: 44368500 27.9793 -89.9246 -46.9143 -87.8489 -46.7103 -26.5683 -50.7171 -27.3749 -15.1471 TIMING: 44368500 CPU: 28733.4, 0.00899189/step Wall: 28733.4, 0.00899189/step, 14.0661 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44368500 1938.4710 10423.6957 6907.5822 77.2153 -67619.3517 -801.0637 0.0000 0.0000 21952.5699 -27120.8814 310.2228 -49073.4513 -26959.5841 310.4073 -158.2202 -145.4752 310235.7242 -10.5468 -11.2927 LDB: ============= START OF LOAD BALANCING ============== 28735.3 LDB: ============== END OF LOAD BALANCING =============== 28735.3 LDB: =============== DONE WITH MIGRATION ================ 28735.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28735.7 LDB: Largest compute 280 load 0.039849 is 13.2% of average load 0.302168 LDB: Average compute 0.011372 is 3.8% of average load 0.302168 LDB: TIME 28735.7 LOAD: AVG 0.302168 MAX 0.329231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28735.7 LOAD: AVG 0.302168 MAX 0.329231 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28735.7 LOAD: AVG 0.302168 MAX 0.320263 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28735.7 LDB: =============== DONE WITH MIGRATION ================ 28735.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44369000 337.733 -288.246 -331.834 -288.246 277.106 138.148 -331.834 138.148 -114.088 GPRESSURE: 44369000 398.547 55.2674 -221.061 31.0282 285.033 53.1781 -122.387 212.636 -69.773 PRESSAVG: 44369000 -43.2855 -22.8093 -29.9056 -22.8093 38.0947 -16.045 -29.9056 -16.045 11.9471 GPRESSAVG: 44369000 -43.6295 -22.7596 -29.471 -22.8562 40.4512 -17.682 -29.5728 -14.9016 11.2647 TIMING: 44369000 CPU: 28737.9, 0.00903024/step Wall: 28737.9, 0.00903025/step, 14.1248 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44369000 1876.5969 10369.9614 6844.4479 76.2754 -67567.7277 -510.5013 0.0000 0.0000 21983.2478 -26927.6996 310.6564 -48910.9473 -26757.6497 311.8683 166.9170 204.6022 309943.6717 2.2521 2.6955 PRESSURE: 44369500 176.207 85.1289 112.444 85.1289 -196.181 323.894 112.444 323.894 336.002 GPRESSURE: 44369500 278.36 143.868 99.4431 -21.1354 -219.408 390.471 -60.3638 229.507 323.203 PRESSAVG: 44369500 -24.9392 -21.5478 -31.1183 -21.5478 17.2515 -10.1891 -31.1183 -10.1891 9.77155 GPRESSAVG: 44369500 -26.2343 -21.504 -31.128 -19.4231 17.0438 -8.82038 -30.605 -12.1452 10.8421 TIMING: 44369500 CPU: 28742.4, 0.00896158/step Wall: 28742.4, 0.00896158/step, 14.0162 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44369500 1890.9418 10411.0325 6868.9013 84.0053 -67753.8785 -647.6136 0.0000 0.0000 21905.0530 -27241.5582 309.5514 -49146.6111 -27079.7344 310.8594 105.3427 127.3849 310275.1407 0.6946 0.5505 WRITING COORDINATES TO DCD FILE AT STEP 44370000 WRITING COORDINATES TO RESTART FILE AT STEP 44370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44370000 708.101 -279.818 -312.717 -279.818 -707.263 -282.873 -312.717 -282.873 943.345 GPRESSURE: 44370000 694.8 -434.258 -334.065 -256.744 -500.24 -267.108 -45.9865 -316.149 834.895 PRESSAVG: 44370000 0.313895 -29.4591 -17.403 -29.4591 -21.2567 2.41257 -17.403 2.41257 19.8735 GPRESSAVG: 44370000 -0.960104 -30.3582 -15.6295 -29.9052 -21.1631 1.57738 -17.7637 2.76774 20.9457 TIMING: 44370000 CPU: 28746.9, 0.00905248/step Wall: 28746.9, 0.00905248/step, 14.1571 hours remaining, 3744.339844 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: 44370000 1886.4222 10499.4610 6807.1965 69.6600 -67619.6813 -747.2157 0.0000 0.0000 22035.3500 -27068.8073 311.3927 -49104.1573 -26901.6956 311.4637 314.7276 343.1514 309888.9749 -0.3564 -0.3925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44370000 LDB: ============= START OF LOAD BALANCING ============== 28749.7 LDB: ============== END OF LOAD BALANCING =============== 28749.7 LDB: =============== DONE WITH MIGRATION ================ 28749.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28750.1 LDB: Largest compute 280 load 0.039656 is 13.1% of average load 0.301983 LDB: Average compute 0.011396 is 3.8% of average load 0.301983 LDB: TIME 28750.1 LOAD: AVG 0.301983 MAX 0.328286 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28750.1 LOAD: AVG 0.301983 MAX 0.328286 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28750.1 LOAD: AVG 0.301983 MAX 0.320096 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28750.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28750.1 PRESSURE: 44370500 335.743 -16.2712 -243.835 -16.2712 219.29 482.974 -243.835 482.974 96.5955 GPRESSURE: 44370500 326.099 -5.39742 -104.397 -82.9329 476.201 531.921 -384.018 173.478 -71.4868 PRESSAVG: 44370500 -50.7087 -9.91103 -15.68 -9.91104 64.6876 22.6479 -15.68 22.6479 35.1257 GPRESSAVG: 44370500 -51.0034 -9.58621 -15.6857 -9.64955 65.8483 20.871 -15.3698 23.3926 33.3369 TIMING: 44370500 CPU: 28751.4, 0.00900092/step Wall: 28751.4, 0.00900092/step, 14.0752 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44370500 1899.8643 10393.4275 6811.2994 81.2734 -67990.3220 -597.3528 0.0000 0.0000 21998.7088 -27403.1014 310.8749 -49401.8102 -27236.4955 310.5762 217.2095 243.6047 308950.4712 16.3682 16.0606 PRESSURE: 44371000 -480.434 334.255 -18.0004 334.255 -741.558 -2.04605 -18.0004 -2.04605 241.151 GPRESSURE: 44371000 -555.698 214.646 -14.6925 387.172 -476.67 -42.4268 -223.283 -137.107 151.555 PRESSAVG: 44371000 -35.6205 14.3863 -86.9347 14.3863 41.6101 13.887 -86.9347 13.887 -1.29601 GPRESSAVG: 44371000 -35.4814 13.1941 -86.497 14.7236 39.3912 13.3772 -85.658 12.2264 -0.302604 TIMING: 44371000 CPU: 28755.9, 0.00903357/step Wall: 28755.9, 0.00903356/step, 14.125 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44371000 1896.7061 10321.2237 6841.1224 84.2167 -67795.3071 -613.9812 0.0000 0.0000 22045.7422 -27220.2771 311.5395 -49266.0193 -27048.7828 309.5393 -326.9471 -293.6042 311274.5973 1.5645 1.2024 PRESSURE: 44371500 -8.21654 274.515 374.513 274.515 -448.024 418.277 374.513 418.277 57.8696 GPRESSURE: 44371500 -0.983605 377.736 149.39 162.543 -427.201 393.558 371.774 488.619 25.6112 PRESSAVG: 44371500 48.6197 -27.3011 5.18579 -27.3011 -53.4466 77.4394 5.18579 77.4394 11.4902 GPRESSAVG: 44371500 49.6038 -27.2504 5.07935 -22.095 -53.0506 76.6255 4.25641 76.6518 10.4237 TIMING: 44371500 CPU: 28760.4, 0.00896891/step Wall: 28760.4, 0.00896891/step, 14.0226 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44371500 1908.2331 10331.1077 6874.8745 87.0463 -67963.7294 -612.1060 0.0000 0.0000 22203.4614 -27171.1124 313.7683 -49374.5738 -27000.5893 310.9885 -132.7903 -134.1911 310896.1942 2.2211 2.3256 LDB: ============= START OF LOAD BALANCING ============== 28764.1 LDB: ============== END OF LOAD BALANCING =============== 28764.1 LDB: =============== DONE WITH MIGRATION ================ 28764.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28764.5 LDB: Largest compute 2512 load 0.038490 is 12.7% of average load 0.302668 LDB: Average compute 0.011388 is 3.8% of average load 0.302668 LDB: TIME 28764.5 LOAD: AVG 0.302668 MAX 0.328224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28764.5 LOAD: AVG 0.302668 MAX 0.328224 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28764.5 LOAD: AVG 0.302668 MAX 0.32079 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28764.5 LDB: =============== DONE WITH MIGRATION ================ 28764.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44372000 22.3139 45.3649 -179.592 45.3649 -413.534 16.2513 -179.592 16.2513 431.907 GPRESSURE: 44372000 -62.3879 170.806 -304.459 186.722 -125.714 79.5112 -38.9649 -46.3238 295.528 PRESSAVG: 44372000 38.9555 24.1986 -66.6084 24.1986 -46.3013 98.069 -66.6084 98.069 20.9156 GPRESSAVG: 44372000 39.3998 26.0372 -65.9655 23.8701 -44.4226 96.6622 -68.2164 97.0637 21.7575 TIMING: 44372000 CPU: 28764.9, 0.00903614/step Wall: 28764.9, 0.00903614/step, 14.1265 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44372000 1874.7800 10296.7930 6829.9364 85.2133 -67864.3818 -543.8102 0.0000 0.0000 22115.8372 -27205.6319 312.5301 -49321.4692 -27025.4796 310.4713 13.5624 35.8088 311611.5518 4.5233 5.5782 PRESSURE: 44372500 -130.789 255.206 -282.873 255.206 -383.762 246.287 -282.873 246.287 -407.209 GPRESSURE: 44372500 -280.796 211.443 -196.244 152.533 -299.472 359.008 -240.042 201.655 -297.804 PRESSAVG: 44372500 51.3708 -14.7285 -17.2825 -14.7285 -16.2265 40.601 -17.2825 40.601 -28.3133 GPRESSAVG: 44372500 50.7838 -13.0864 -15.8999 -15.4014 -14.5902 39.5476 -18.309 41.1202 -27.5034 TIMING: 44372500 CPU: 28769.4, 0.00897932/step Wall: 28769.4, 0.00897932/step, 14.0364 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44372500 1906.6940 10358.4965 6935.9613 73.9526 -67720.8469 -687.6113 0.0000 0.0000 21937.1667 -27196.1871 310.0052 -49133.3538 -27034.1664 309.7878 -307.2531 -292.6906 310835.3148 2.2770 2.8967 PRESSURE: 44373000 -449.226 -123.306 -8.30359 -123.306 -441.305 89.3173 -8.30359 89.3173 -7.76859 GPRESSURE: 44373000 -389.467 -190.84 137.846 -102.927 -451.984 15.8393 -152.572 213.45 -62.6016 PRESSAVG: 44373000 40.3594 -64.7394 -60.1414 -64.7394 -29.4413 109.827 -60.1414 109.827 -14.2577 GPRESSAVG: 44373000 40.5713 -64.4749 -60.9699 -65.2245 -29.0151 107.74 -58.0455 112.527 -13.652 TIMING: 44373000 CPU: 28773.9, 0.00893257/step Wall: 28773.9, 0.00893257/step, 13.9621 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44373000 1885.8956 10353.5074 6892.4795 94.0128 -67810.1880 -588.4673 0.0000 0.0000 22045.4651 -27127.2949 311.5356 -49172.7600 -26953.4907 310.3492 -299.4330 -301.3511 309924.2727 -1.1132 -0.6986 LDB: ============= START OF LOAD BALANCING ============== 28778.5 LDB: ============== END OF LOAD BALANCING =============== 28778.5 LDB: =============== DONE WITH MIGRATION ================ 28778.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28778.8 LDB: Largest compute 137 load 0.037946 is 12.6% of average load 0.300908 LDB: Average compute 0.011406 is 3.8% of average load 0.300908 LDB: TIME 28778.8 LOAD: AVG 0.300908 MAX 0.33245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28778.8 LOAD: AVG 0.300908 MAX 0.33245 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28778.8 LOAD: AVG 0.300908 MAX 0.318471 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28778.8 LDB: =============== DONE WITH MIGRATION ================ 28778.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44373500 543.776 -104.616 -16.8105 -104.616 461.965 191.701 -16.8105 191.701 576.231 GPRESSURE: 44373500 461.587 -95.998 -20.934 7.79421 386.008 286.422 -289.168 1.95733 740.71 PRESSAVG: 44373500 -67.3317 1.06192 36.7991 1.06192 73.5716 70.5453 36.7991 70.5453 34.1082 GPRESSAVG: 44373500 -66.2416 1.91725 38.6344 0.395419 72.5302 71.0344 37.4348 70.2349 33.9409 TIMING: 44373500 CPU: 28778.3, 0.00893338/step Wall: 28778.3, 0.00893338/step, 13.9621 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44373500 1874.9640 10384.6537 6866.1321 97.4443 -67654.8072 -655.5882 0.0000 0.0000 21941.9137 -27145.2876 310.0723 -49087.2013 -26976.4506 310.4744 527.3238 529.4348 309613.0321 13.4494 13.4098 PRESSURE: 44374000 -122.423 -151.746 139.004 -151.746 218.411 259.664 139.004 259.664 171.314 GPRESSURE: 44374000 46.2053 -422.767 221.322 -161.859 151.162 524.753 -2.90712 288.156 135.813 PRESSAVG: 44374000 -46.4137 -11.395 8.36689 -11.395 5.11171 21.6002 8.36689 21.6002 15.2194 GPRESSAVG: 44374000 -43.6257 -11.2238 6.56481 -12.3036 3.18573 20.3745 9.35557 22.167 15.2438 TIMING: 44374000 CPU: 28782.8, 0.00897073/step Wall: 28782.8, 0.00897073/step, 14.0193 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44374000 1882.0106 10353.4709 6873.6548 80.4998 -67926.0545 -554.8523 0.0000 0.0000 21997.2567 -27294.0140 310.8543 -49291.2708 -27122.8860 309.0902 89.1010 111.0603 310348.3616 -8.6942 -8.3987 PRESSURE: 44374500 122.962 301.565 -136.55 301.565 333.416 39.0108 -136.55 39.0108 -34.4957 GPRESSURE: 44374500 172.219 115.802 -95.3359 358.628 314.943 6.08237 21.3188 234.261 23.5725 PRESSAVG: 44374500 -55.9092 3.75277 -21.8833 3.75277 77.3459 24.515 -21.8833 24.515 7.61336 GPRESSAVG: 44374500 -55.6974 1.888 -21.3957 4.51379 76.7188 26.842 -22.7215 21.7709 8.14655 TIMING: 44374500 CPU: 28787.3, 0.00899331/step Wall: 28787.3, 0.00899331/step, 14.0533 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44374500 1844.2345 10337.4105 6857.7467 71.6458 -67720.1740 -658.3259 0.0000 0.0000 21945.6502 -27321.8122 310.1251 -49267.4624 -27146.2094 309.7997 140.6276 170.2449 309279.8005 9.6833 9.7226 LDB: ============= START OF LOAD BALANCING ============== 28792.9 LDB: ============== END OF LOAD BALANCING =============== 28792.9 LDB: =============== DONE WITH MIGRATION ================ 28792.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28793.2 LDB: Largest compute 2511 load 0.037740 is 12.5% of average load 0.301917 LDB: Average compute 0.011389 is 3.8% of average load 0.301917 LDB: TIME 28793.2 LOAD: AVG 0.301917 MAX 0.326555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28793.2 LOAD: AVG 0.301917 MAX 0.326555 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28793.2 LOAD: AVG 0.301917 MAX 0.31992 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28793.2 LDB: =============== DONE WITH MIGRATION ================ 28793.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44375000 WRITING COORDINATES TO RESTART FILE AT STEP 44375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44375000 -398.149 -2.79431 177.923 -2.79431 -907.042 258.958 177.923 258.958 87.5944 GPRESSURE: 44375000 -444.153 73.17 228.267 -151.564 -762.495 178.446 238.71 210.426 42.6277 PRESSAVG: 44375000 -12.7921 53.9057 -55.2478 53.9057 16.8618 -14.1145 -55.2478 -14.1145 24.0949 GPRESSAVG: 44375000 -14.6858 55.934 -57.3974 53.5597 16.9961 -15.3 -55.0055 -10.6764 23.3244 TIMING: 44375000 CPU: 28791.8, 0.00908334/step Wall: 28791.8, 0.00908334/step, 14.1927 hours remaining, 3744.339844 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: 44375000 1849.9826 10415.0293 6916.6856 78.1633 -67660.9603 -757.8934 0.0000 0.0000 21875.5255 -27283.4674 309.1341 -49158.9929 -27111.0934 310.7147 -405.8653 -388.0069 309955.3734 9.3882 8.5449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44375000 PRESSURE: 44375500 -535.342 64.692 -146.021 64.692 270.757 -358.236 -146.021 -358.236 131.383 GPRESSURE: 44375500 -585.16 106.643 -356.635 235.602 271.572 -236.567 10.621 -342.316 163.99 PRESSAVG: 44375500 -4.60735 18.0784 -22.0382 18.0784 70.1814 -9.10241 -22.0382 -9.10241 -0.000751686 GPRESSAVG: 44375500 -2.79049 16.5758 -22.4918 20.883 69.5049 -7.76481 -24.8871 -9.73951 0.0120145 TIMING: 44375500 CPU: 28796.3, 0.00897998/step Wall: 28796.3, 0.00897998/step, 14.03 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44375500 1881.0388 10227.4324 6887.3035 76.1175 -67750.8952 -717.7225 0.0000 0.0000 21898.3098 -27498.4157 309.4561 -49396.7254 -27327.3797 309.3213 -44.4003 -49.8660 309743.3996 21.8578 22.2421 PRESSURE: 44376000 68.8071 -28.8912 -322.073 -28.8912 -304.824 449.163 -322.073 449.163 590.997 GPRESSURE: 44376000 2.06507 -37.3536 -209.24 14.9786 -174.803 537.878 -183.95 79.1669 613.055 PRESSAVG: 44376000 23.249 100.936 16.4997 100.936 -5.06343 -26.7636 16.4997 -26.7636 -9.60543 GPRESSAVG: 44376000 22.6035 100.242 16.3809 101.728 -5.45306 -28.7484 18.1647 -25.8134 -8.68606 TIMING: 44376000 CPU: 28800.8, 0.00898634/step Wall: 28800.8, 0.00898634/step, 14.0387 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44376000 1892.4233 10319.5189 6908.2577 88.8761 -67743.2268 -676.2514 0.0000 0.0000 21820.5013 -27389.9010 308.3565 -49210.4023 -27215.2846 309.5630 118.3266 146.7723 310182.7412 2.8600 2.8215 PRESSURE: 44376500 -499.488 197.227 -51.4365 197.227 149.66 121.917 -51.4365 121.917 -147.235 GPRESSURE: 44376500 -466.107 124.126 -149.29 297.126 131.046 129.455 -80.0013 146.267 -118.844 PRESSAVG: 44376500 -28.374 61.9166 -37.2626 61.9166 37.5509 -69.669 -37.2626 -69.669 -1.33548 GPRESSAVG: 44376500 -26.1688 65.0887 -37.2503 60.3228 35.6119 -70.2742 -40.205 -67.15 -1.96996 TIMING: 44376500 CPU: 28805.3, 0.00897029/step Wall: 28805.3, 0.00897029/step, 14.0123 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44376500 1820.6470 10362.4136 6896.1837 73.1770 -67622.5567 -694.2534 0.0000 0.0000 21764.2930 -27400.0958 307.5622 -49164.3888 -27235.0480 309.8800 -165.6878 -151.3015 311168.9635 2.6138 2.4911 LDB: ============= START OF LOAD BALANCING ============== 28807.3 LDB: ============== END OF LOAD BALANCING =============== 28807.3 LDB: =============== DONE WITH MIGRATION ================ 28807.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28807.6 LDB: Largest compute 137 load 0.038203 is 12.6% of average load 0.302199 LDB: Average compute 0.011398 is 3.8% of average load 0.302199 LDB: TIME 28807.6 LOAD: AVG 0.302199 MAX 0.336742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28807.6 LOAD: AVG 0.302199 MAX 0.336742 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28807.6 LOAD: AVG 0.302199 MAX 0.320041 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28807.6 LDB: =============== DONE WITH MIGRATION ================ 28807.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44377000 -313.768 -12.1306 -385.106 -12.1306 -157.455 0.396524 -385.106 0.396524 -352.66 GPRESSURE: 44377000 -377.246 -37.8845 -236.213 38.1245 -28.7608 121.513 -393.004 83.8159 -289.385 PRESSAVG: 44377000 12.7416 72.3481 23.5679 72.3481 -15.9545 -30.8907 23.5679 -30.8907 7.26948 GPRESSAVG: 44377000 10.8762 72.3624 21.528 70.7979 -15.1876 -30.3289 29.197 -30.4456 8.11498 TIMING: 44377000 CPU: 28809.8, 0.00899639/step Wall: 28809.8, 0.00899639/step, 14.0519 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44377000 1895.9347 10346.2351 6857.2645 88.6210 -67597.7641 -653.8433 0.0000 0.0000 21839.8347 -27223.7174 308.6297 -49063.5521 -27062.1012 309.2877 -274.6274 -231.7974 311731.5827 1.3522 1.2679 PRESSURE: 44377500 -73.4209 123.192 -51.0139 123.192 134.49 80.6183 -51.0139 80.6183 -242.006 GPRESSURE: 44377500 -3.03277 141.084 -166.168 279.77 117.63 -60.5898 33.9059 163.947 -235.19 PRESSAVG: 44377500 -19.4285 -38.3879 -2.43585 -38.3879 -7.53439 -18.7048 -2.43585 -18.7048 -5.71232 GPRESSAVG: 44377500 -18.7079 -38.4106 -2.14374 -36.0857 -8.27086 -18.7716 -3.38569 -20.5253 -4.96117 TIMING: 44377500 CPU: 28814.3, 0.0089002/step Wall: 28814.3, 0.0089002/step, 13.9004 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44377500 1862.3649 10388.4207 6905.5142 85.3390 -67668.7300 -732.4135 0.0000 0.0000 21900.8886 -27258.6161 309.4925 -49159.5046 -27085.9591 309.9707 -60.3121 -40.1975 311538.3029 -10.8918 -10.6467 PRESSURE: 44378000 -515.079 65.7735 119.132 65.7735 -140.5 -104.68 119.132 -104.68 -603.025 GPRESSURE: 44378000 -480.857 4.6012 -20.9445 -58.5842 -216.087 4.3904 393.945 188.289 -438.678 PRESSAVG: 44378000 -76.2744 38.6854 -22.9447 38.6854 24.1222 -23.8042 -22.9447 -23.8042 -3.3749 GPRESSAVG: 44378000 -75.2091 37.1438 -24.0367 35.8536 25.7792 -22.3893 -22.0333 -23.6857 -2.74371 TIMING: 44378000 CPU: 28818.7, 0.0089267/step Wall: 28818.7, 0.0089267/step, 13.9405 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44378000 1893.0055 10322.7968 6877.1912 82.7924 -67748.5697 -711.3552 0.0000 0.0000 21694.6028 -27589.5361 306.5774 -49284.1389 -27427.8889 309.7340 -419.5345 -378.5404 311955.1977 -18.5090 -17.3912 LDB: ============= START OF LOAD BALANCING ============== 28821.6 LDB: ============== END OF LOAD BALANCING =============== 28821.6 LDB: =============== DONE WITH MIGRATION ================ 28821.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28821.9 LDB: Largest compute 120 load 0.037465 is 12.4% of average load 0.300921 LDB: Average compute 0.011350 is 3.8% of average load 0.300921 LDB: TIME 28821.9 LOAD: AVG 0.300921 MAX 0.328475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28821.9 LOAD: AVG 0.300921 MAX 0.328475 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28821.9 LOAD: AVG 0.300921 MAX 0.318691 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28821.9 LDB: =============== DONE WITH MIGRATION ================ 28821.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44378500 213.349 217.775 152.477 217.775 241.324 7.16713 152.477 7.16713 232.626 GPRESSURE: 44378500 41.2888 -62.9855 308.951 82.3687 401.213 131.969 -87.3392 -48.0897 288.531 PRESSAVG: 44378500 -53.4787 -11.8665 -54.4569 -11.8665 53.3411 -56.8892 -54.4569 -56.8892 -13.0662 GPRESSAVG: 44378500 -53.8869 -10.9577 -54.7774 -10.096 56.7252 -54.6936 -55.3101 -57.1599 -13.6359 TIMING: 44378500 CPU: 28823.2, 0.00899833/step Wall: 28823.2, 0.00899833/step, 14.0511 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44378500 1865.9311 10312.8377 6852.5407 83.1403 -67727.5168 -674.0754 0.0000 0.0000 21680.9522 -27606.1903 306.3845 -49287.1425 -27437.8785 307.8405 229.0998 243.6776 310360.0992 -4.4013 -3.5992 PRESSURE: 44379000 -274.591 65.8508 -211.536 65.8508 -650.198 281.49 -211.536 281.49 -171.105 GPRESSURE: 44379000 -317.49 224.597 -232.248 59.9326 -472.456 -25.1856 5.09959 34.8605 -256.192 PRESSAVG: 44379000 -72.4971 -10.6725 -9.02786 -10.6725 98.5261 -44.4382 -9.02786 -44.4382 -7.72061 GPRESSAVG: 44379000 -72.7743 -11.5988 -7.99035 -12.1592 97.446 -46.3023 -5.44441 -44.5582 -8.59382 TIMING: 44379000 CPU: 28827.7, 0.00898081/step Wall: 28827.7, 0.00898081/step, 14.0225 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44379000 1840.2394 10395.9313 6919.9705 81.4707 -67464.7710 -823.7437 0.0000 0.0000 21922.3737 -27128.5291 309.7961 -49050.9029 -26954.2442 309.7188 -365.2978 -348.7127 310091.9712 6.1028 5.3593 PRESSURE: 44379500 -394.852 143.761 -159.451 143.761 682.02 -402.071 -159.451 -402.071 -0.559517 GPRESSURE: 44379500 -349.072 160.24 -156.706 21.8885 660.273 -261.214 -91.4435 -372.434 114.059 PRESSAVG: 44379500 -52.7304 -19.2149 -46.8037 -19.2149 102.684 28.832 -46.8037 28.832 -8.23185 GPRESSAVG: 44379500 -52.3593 -20.1641 -46.4403 -19.5904 101.131 30.0735 -46.7372 27.9092 -7.63647 TIMING: 44379500 CPU: 28832.2, 0.00902543/step Wall: 28832.2, 0.00902543/step, 14.091 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44379500 1916.0386 10283.4903 6914.0974 93.5609 -67831.4536 -707.9219 0.0000 0.0000 21941.9177 -27390.2705 310.0723 -49332.1883 -27212.6518 310.9117 95.5361 141.7532 310352.3583 13.9071 13.7117 LDB: ============= START OF LOAD BALANCING ============== 28836 LDB: ============== END OF LOAD BALANCING =============== 28836 LDB: =============== DONE WITH MIGRATION ================ 28836 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28836.4 LDB: Largest compute 280 load 0.037281 is 12.4% of average load 0.301800 LDB: Average compute 0.011383 is 3.8% of average load 0.301800 LDB: TIME 28836.4 LOAD: AVG 0.3018 MAX 0.329626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28836.4 LOAD: AVG 0.3018 MAX 0.329626 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28836.4 LOAD: AVG 0.3018 MAX 0.318843 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28836.4 LDB: =============== DONE WITH MIGRATION ================ 28836.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44380000 WRITING COORDINATES TO RESTART FILE AT STEP 44380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44380000 -257.735 138.166 120.625 138.166 -240.17 -308.204 120.625 -308.204 -693.715 GPRESSURE: 44380000 -247.753 325.224 203.902 149.852 -237.901 -411.54 192.621 -201.403 -666.065 PRESSAVG: 44380000 81.6609 -9.8419 25.863 -9.8419 -74.4133 -10.6895 25.863 -10.6895 -36.866 GPRESSAVG: 44380000 79.7039 -10.333 24.568 -7.76761 -74.8311 -11.2639 27.1122 -10.4314 -35.4705 TIMING: 44380000 CPU: 28836.8, 0.00913413/step Wall: 28836.8, 0.00913413/step, 14.2594 hours remaining, 3744.339844 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: 44380000 1894.1972 10371.3688 6844.5907 96.5195 -67862.2629 -642.4243 0.0000 0.0000 21880.1938 -27417.8171 309.2001 -49298.0109 -27250.0404 309.9157 -397.2068 -383.9064 311642.4572 -9.8728 -10.1992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44380000 PRESSURE: 44380500 -49.0788 -355.214 307.831 -355.214 191.155 -49.3867 307.831 -49.3867 -68.1591 GPRESSURE: 44380500 18.5558 -126.458 290.838 -390.836 68.5169 -35.7229 299.02 -116.74 7.37041 PRESSAVG: 44380500 -18.9059 37.8289 -60.2603 37.8289 8.37305 -33.2384 -60.2603 -33.2384 7.13506 GPRESSAVG: 44380500 -19.135 38.3613 -60.4298 37.7764 10.0772 -31.4037 -60.7006 -35.1947 6.24482 TIMING: 44380500 CPU: 28841.3, 0.00907575/step Wall: 28841.3, 0.00907575/step, 14.167 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44380500 1896.7478 10190.9883 6885.5888 89.5694 -67763.6051 -680.4260 0.0000 0.0000 22062.3074 -27318.8296 311.7736 -49381.1370 -27138.5560 310.2120 24.6390 31.4810 310568.2830 -1.1326 -0.9377 PRESSURE: 44381000 -561.357 -207.829 -167.238 -207.829 34.6016 -400.733 -167.238 -400.733 -50.528 GPRESSURE: 44381000 -340.975 -119.755 -256.784 -212.4 -122.133 -369.272 -230.722 -435.323 -73.5037 PRESSAVG: 44381000 -29.6496 20.4791 -83.5302 20.4791 82.803 -18.0823 -83.5302 -18.0823 -21.0451 GPRESSAVG: 44381000 -26.6847 20.8571 -85.3284 20.235 84.3073 -19.5719 -84.3864 -18.9213 -21.142 TIMING: 44381000 CPU: 28845.8, 0.0089885/step Wall: 28845.8, 0.0089885/step, 14.0296 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44381000 1902.3212 10406.6687 6919.1243 75.6504 -67766.1987 -704.9559 0.0000 0.0000 21812.1496 -27355.2404 308.2385 -49167.3900 -27189.6270 309.7616 -192.4279 -178.8705 310559.6219 10.7027 12.1602 LDB: ============= START OF LOAD BALANCING ============== 28850.5 LDB: ============== END OF LOAD BALANCING =============== 28850.5 LDB: =============== DONE WITH MIGRATION ================ 28850.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28850.8 LDB: Largest compute 280 load 0.041186 is 13.6% of average load 0.302615 LDB: Average compute 0.011418 is 3.8% of average load 0.302615 LDB: TIME 28850.8 LOAD: AVG 0.302615 MAX 0.334184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28850.8 LOAD: AVG 0.302615 MAX 0.334184 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28850.8 LOAD: AVG 0.302615 MAX 0.320725 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28850.8 LDB: =============== DONE WITH MIGRATION ================ 28850.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44381500 -4.19319 -186.141 56.7669 -186.141 6.78261 121.113 56.7669 121.113 144.015 GPRESSURE: 44381500 30.8844 -25.7552 178.947 -172.831 -27.0011 205.409 104.95 49.2054 276.882 PRESSAVG: 44381500 18.4415 -38.6737 -19.046 -38.6737 5.07325 13.8527 -19.046 13.8527 11.9811 GPRESSAVG: 44381500 17.1301 -38.4543 -17.1645 -39.7116 7.92589 14.2465 -20.3278 14.6908 12.5973 TIMING: 44381500 CPU: 28850.3, 0.00899853/step Wall: 28850.3, 0.00899853/step, 14.044 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44381500 1869.7349 10267.5470 6877.8389 81.8514 -67538.7901 -737.3710 0.0000 0.0000 21721.1610 -27458.0279 306.9527 -49179.1889 -27281.9361 308.6893 48.8682 93.5885 311278.4585 11.8320 12.5511 PRESSURE: 44382000 -123.092 -143.072 -148.619 -143.072 -295.887 63.0575 -148.619 63.0575 287.287 GPRESSURE: 44382000 48.8733 -129.617 -182.75 -91.1132 -344.344 121.441 -151.133 129.739 252.961 PRESSAVG: 44382000 -2.85226 34.0488 6.27481 34.0488 8.39436 57.3765 6.27481 57.3765 1.55071 GPRESSAVG: 44382000 -3.48795 32.6118 6.90181 34.7512 8.91603 55.7931 7.17158 55.9598 2.56932 TIMING: 44382000 CPU: 28854.9, 0.00908374/step Wall: 28854.9, 0.00908374/step, 14.1757 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44382000 1834.5737 10345.8009 6899.9449 86.6638 -67500.4094 -678.4863 0.0000 0.0000 21926.4087 -27085.5036 309.8532 -49011.9123 -26915.0134 310.0867 -43.8974 -14.1699 311276.0220 2.3643 2.6658 PRESSURE: 44382500 238.319 146.309 -66.0159 146.309 236.176 -203.872 -66.0159 -203.872 956.186 GPRESSURE: 44382500 233.26 78.0129 -193.507 167.912 445.446 -248.969 -160.618 48.6608 863.711 PRESSAVG: 44382500 26.0946 -61.7589 -53.4988 -61.7589 -10.9701 -5.15443 -53.4988 -5.15443 -23.6886 GPRESSAVG: 44382500 24.9876 -60.8971 -51.8085 -63.0124 -12.7975 -5.4022 -53.9604 -3.19826 -23.558 TIMING: 44382500 CPU: 28859.4, 0.00900928/step Wall: 28859.4, 0.00900928/step, 14.0582 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44382500 1918.6009 10422.6508 6905.6241 87.5101 -67798.3020 -464.6907 0.0000 0.0000 21884.0607 -27044.5461 309.2547 -48928.6068 -26865.8046 311.1966 476.8938 514.1391 311041.0423 -2.8547 -3.7893 LDB: ============= START OF LOAD BALANCING ============== 28864.9 LDB: ============== END OF LOAD BALANCING =============== 28864.9 LDB: =============== DONE WITH MIGRATION ================ 28864.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28865.3 LDB: Largest compute 280 load 0.038558 is 12.8% of average load 0.300330 LDB: Average compute 0.011337 is 3.8% of average load 0.300330 LDB: TIME 28865.3 LOAD: AVG 0.30033 MAX 0.336201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28865.3 LOAD: AVG 0.30033 MAX 0.336201 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28865.3 LOAD: AVG 0.30033 MAX 0.318294 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28865.3 LDB: =============== DONE WITH MIGRATION ================ 28865.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44383000 600.524 -199.401 -63.4021 -199.401 -26.8008 339.898 -63.4021 339.898 45.8157 GPRESSURE: 44383000 610.55 -308.243 -213.986 -400.081 -9.18867 143.908 -156.938 223.121 74.1433 PRESSAVG: 44383000 43.776 -79.9533 21.1583 -79.9533 -69.0533 28.1153 21.1583 28.1153 2.02312 GPRESSAVG: 44383000 44.4434 -78.8975 21.8203 -79.824 -68.8514 28.3222 20.1649 29.1094 -0.0158256 TIMING: 44383000 CPU: 28863.9, 0.00907805/step Wall: 28863.9, 0.00907805/step, 14.1643 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44383000 1852.3276 10396.4776 6864.6925 73.5144 -67805.2771 -628.3662 0.0000 0.0000 22323.5005 -26923.1307 315.4647 -49246.6313 -26749.2946 311.3840 206.5131 225.1681 310204.1612 -7.7514 -8.1413 PRESSURE: 44383500 87.7762 270.843 84.6314 270.843 -341.712 61.5779 84.6314 61.5779 247.711 GPRESSURE: 44383500 79.2273 -12.3556 -87.2099 230.367 -166.343 -78.1548 281.379 -16.9969 183.653 PRESSAVG: 44383500 -13.2007 19.0676 -51.6633 19.0676 -38.1066 -8.57864 -51.6633 -8.57864 -15.8842 GPRESSAVG: 44383500 -14.7837 17.6252 -52.4147 20.3883 -35.994 -8.70431 -52.1951 -9.27143 -16.7581 TIMING: 44383500 CPU: 28868.4, 0.00895389/step Wall: 28868.4, 0.00895389/step, 13.9693 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44383500 1832.1221 10374.5567 6873.4580 87.3405 -67873.5021 -508.2210 0.0000 0.0000 21991.8652 -27222.3806 310.7782 -49214.2458 -27053.7786 311.4190 -2.0749 32.1791 310093.9546 -22.3972 -22.5119 PRESSURE: 44384000 579.199 146.504 -380.63 146.504 442.275 -50.6789 -380.63 -50.6789 656.737 GPRESSURE: 44384000 625.947 58.8111 -234.01 374.972 438.007 -205.584 -414.434 -56.7593 676.876 PRESSAVG: 44384000 59.21 -20.9291 -89.5901 -20.9291 -94.5127 -36.9826 -89.5901 -36.9826 -29.8593 GPRESSAVG: 44384000 58.77 -18.713 -89.3833 -21.5736 -94.2476 -36.3261 -91.3041 -37.3701 -30.9135 TIMING: 44384000 CPU: 28872.9, 0.00899362/step Wall: 28872.9, 0.00899362/step, 14.03 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44384000 1847.1349 10266.4113 6940.1031 82.9492 -67840.3055 -529.8976 0.0000 0.0000 21967.1181 -27266.4865 310.4284 -49233.6046 -27109.1458 310.3661 559.4039 580.2767 310602.8567 -21.7206 -22.1304 PRESSURE: 44384500 -338.038 179.028 -200.606 179.028 148.923 -393.97 -200.606 -393.97 -66.8854 GPRESSURE: 44384500 -327.991 256.853 -195.272 110.136 113.414 -444.49 -314.401 -337.718 -61.1248 PRESSAVG: 44384500 26.0102 -31.7294 -77.7453 -31.7294 15.5232 15.5684 -77.7453 15.5684 15.8995 GPRESSAVG: 44384500 25.5644 -32.115 -77.5181 -31.6662 14.498 14.9878 -77.074 15.1402 14.9473 TIMING: 44384500 CPU: 28877.4, 0.00898436/step Wall: 28877.4, 0.00898436/step, 14.0144 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44384500 1861.1437 10354.6988 6844.8562 90.5371 -67404.4118 -841.9871 0.0000 0.0000 21938.4961 -27156.6671 310.0240 -49095.1632 -26980.9583 310.1863 -85.3335 -91.9007 311351.4954 19.1443 18.3366 LDB: ============= START OF LOAD BALANCING ============== 28879.3 LDB: ============== END OF LOAD BALANCING =============== 28879.3 LDB: =============== DONE WITH MIGRATION ================ 28879.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28879.7 LDB: Largest compute 83 load 0.036939 is 12.3% of average load 0.301341 LDB: Average compute 0.011350 is 3.8% of average load 0.301341 LDB: TIME 28879.7 LOAD: AVG 0.301341 MAX 0.329275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28879.7 LOAD: AVG 0.301341 MAX 0.329275 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28879.7 LOAD: AVG 0.301341 MAX 0.319314 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28879.7 LDB: =============== DONE WITH MIGRATION ================ 28879.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44385000 WRITING COORDINATES TO RESTART FILE AT STEP 44385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44385000 163.915 -4.6008 -74.839 -4.6008 100.066 65.4042 -74.839 65.4042 364.646 GPRESSURE: 44385000 224.001 71.6648 -89.0415 69.4724 77.6955 35.0372 -223.974 273.436 402.429 PRESSAVG: 44385000 37.0602 -96.2162 -22.9907 -96.2162 -61.7713 95.1162 -22.9907 95.1162 -13.8093 GPRESSAVG: 44385000 36.9815 -95.5264 -21.6442 -97.6028 -63.1677 94.749 -24.0536 96.7202 -11.9473 TIMING: 44385000 CPU: 28881.9, 0.00899213/step Wall: 28881.9, 0.00899213/step, 14.0252 hours remaining, 3744.339844 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: 44385000 1880.0417 10312.0748 6858.6001 81.7901 -67679.6898 -462.1854 0.0000 0.0000 21927.9940 -27081.3746 309.8756 -49009.3685 -26903.7538 311.0439 209.5419 234.7086 311552.0212 -12.8402 -12.7111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44385000 PRESSURE: 44385500 -541.839 -146.507 -103.343 -146.507 -359.63 -297.677 -103.343 -297.677 -469.077 GPRESSURE: 44385500 -499.665 -258.609 -246.938 43.1923 -387.941 -251.453 -168.154 -300.793 -386.355 PRESSAVG: 44385500 72.7468 -19.5232 -93.8384 -19.5232 -77.9126 44.7689 -93.8384 44.7689 35.6168 GPRESSAVG: 44385500 73.1233 -21.4767 -93.6303 -16.8527 -76.4953 44.1624 -92.5517 44.3093 34.9838 TIMING: 44385500 CPU: 28886.3, 0.00884647/step Wall: 28886.3, 0.00884647/step, 13.7968 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44385500 1902.7619 10353.6808 6885.1966 85.6787 -67674.8593 -621.0107 0.0000 0.0000 22040.2926 -27028.2594 311.4625 -49068.5519 -26858.1279 311.7629 -456.8489 -424.6540 313503.3839 10.1504 10.5373 PRESSURE: 44386000 -447.166 4.22859 -314.637 4.22859 -597.319 223.467 -314.637 223.467 -559.518 GPRESSURE: 44386000 -339.938 -174.109 -364.283 -115.206 -631.64 199.187 -197.069 234.896 -554.652 PRESSAVG: 44386000 -51.0489 -54.9046 -65.9289 -54.9046 -10.5404 -41.9789 -65.9289 -41.9789 -24.0253 GPRESSAVG: 44386000 -51.4024 -54.0063 -66.1326 -56.6018 -8.83857 -42.6073 -66.6212 -42.5932 -22.7412 TIMING: 44386000 CPU: 28890.7, 0.00879673/step Wall: 28890.7, 0.00879673/step, 13.718 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44386000 1900.7240 10301.0293 6941.2437 77.9155 -67522.6401 -772.3067 0.0000 0.0000 22073.3892 -27000.6451 311.9302 -49074.0343 -26831.9460 311.0795 -534.6677 -508.7436 311654.7491 -28.5382 -27.6607 LDB: ============= START OF LOAD BALANCING ============== 28893.5 LDB: ============== END OF LOAD BALANCING =============== 28893.5 LDB: =============== DONE WITH MIGRATION ================ 28893.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28893.9 LDB: Largest compute 280 load 0.039046 is 12.9% of average load 0.302118 LDB: Average compute 0.011353 is 3.8% of average load 0.302118 LDB: TIME 28893.9 LOAD: AVG 0.302118 MAX 0.32683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28893.9 LOAD: AVG 0.302118 MAX 0.32683 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28893.9 LOAD: AVG 0.302118 MAX 0.31968 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28893.9 LDB: =============== DONE WITH MIGRATION ================ 28893.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44386500 -99.2886 -17.5578 32.3069 -17.5578 171.48 -194.277 32.3069 -194.277 413.794 GPRESSURE: 44386500 116.294 41.4662 82.6219 -203.541 197.177 -150.635 -67.8139 -179.851 192.856 PRESSAVG: 44386500 21.5343 24.5103 -57.0498 24.5103 5.85062 -28.6372 -57.0498 -28.6372 14.1605 GPRESSAVG: 44386500 23.2157 22.3539 -58.9394 21.1496 5.41536 -28.2536 -56.1332 -29.0076 12.3695 TIMING: 44386500 CPU: 28895.1, 0.00889951/step Wall: 28895.1, 0.00889951/step, 13.8771 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44386500 1905.0526 10330.2234 6840.8148 94.0854 -67946.6163 -600.5934 0.0000 0.0000 21976.0132 -27401.0203 310.5541 -49377.0335 -27227.9261 311.3472 161.9951 168.7757 310514.7525 13.8485 13.6668 PRESSURE: 44387000 -605.137 -140.794 443.152 -140.794 -815.559 -92.7718 443.152 -92.7718 -200.718 GPRESSURE: 44387000 -476.297 -70.9176 412.671 -165.05 -746.813 -132.421 366.611 -225.366 -362.86 PRESSAVG: 44387000 27.4027 3.94645 21.0353 3.94645 -0.240524 -46.6805 21.0353 -46.6805 1.33397 GPRESSAVG: 44387000 28.7048 3.21124 22.8486 3.7758 -3.2811 -45.4672 20.9921 -47.6336 2.42318 TIMING: 44387000 CPU: 28899.6, 0.00885428/step Wall: 28899.6, 0.00885428/step, 13.8053 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44387000 1925.6599 10357.1104 6893.2528 78.0531 -67769.3920 -629.8889 0.0000 0.0000 21878.0715 -27267.1331 309.1701 -49145.2046 -27099.5537 310.0390 -540.4713 -528.6568 311666.0190 9.4987 9.2823 PRESSURE: 44387500 348.093 -435.5 -304.654 -435.5 38.1638 346.809 -304.654 346.809 127.995 GPRESSURE: 44387500 341.485 -451.715 -281.388 -468.838 162.157 262.217 -269.38 412.669 90.6813 PRESSAVG: 44387500 68.4821 -13.6577 -25.4624 -13.6577 -99.9757 17.0662 -25.4624 17.0662 -5.86888 GPRESSAVG: 44387500 65.5036 -11.8129 -25.2062 -15.0342 -99.5241 16.6321 -24.0094 17.2877 -6.45517 TIMING: 44387500 CPU: 28904, 0.00879924/step Wall: 28904, 0.00879924/step, 13.7183 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44387500 1856.3858 10377.6075 6893.2717 84.6582 -67522.3427 -762.9114 0.0000 0.0000 21930.8840 -27142.4468 309.9164 -49073.3309 -26972.2591 310.8276 171.4174 198.1079 310726.2459 -12.4542 -13.4919 LDB: ============= START OF LOAD BALANCING ============== 28907.7 LDB: ============== END OF LOAD BALANCING =============== 28907.7 LDB: =============== DONE WITH MIGRATION ================ 28907.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28908.1 LDB: Largest compute 280 load 0.037565 is 12.5% of average load 0.301690 LDB: Average compute 0.011358 is 3.8% of average load 0.301690 LDB: TIME 28908.1 LOAD: AVG 0.30169 MAX 0.323334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28908.1 LOAD: AVG 0.30169 MAX 0.323334 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28908.1 LOAD: AVG 0.30169 MAX 0.319763 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28908.1 LDB: =============== DONE WITH MIGRATION ================ 28908.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44388000 -896.088 17.4236 -588.244 17.4236 -324.854 -173.233 -588.244 -173.233 -355.688 GPRESSURE: 44388000 -821.699 160.739 -578.688 -102.939 -342.628 -285.899 -287.796 -81.975 -389.161 PRESSAVG: 44388000 -29.2646 59.1455 -59.7946 59.1455 -54.0445 38.9169 -59.7946 38.9169 -14.2984 GPRESSAVG: 44388000 -26.878 58.2323 -59.8312 56.6167 -55.846 38.6658 -58.5141 37.7495 -16.5415 TIMING: 44388000 CPU: 28908.4, 0.00891395/step Wall: 28908.4, 0.00891395/step, 13.8959 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44388000 1849.7211 10292.0215 6849.9442 74.6994 -67358.0851 -916.8256 0.0000 0.0000 22177.8673 -27030.6573 313.4066 -49208.5246 -26860.0309 310.3791 -525.5433 -517.8295 311353.9407 -32.5358 -33.0885 PRESSURE: 44388500 -179.76 -2.63708 85.553 -2.63708 -339.461 -62.2527 85.553 -62.2527 588.805 GPRESSURE: 44388500 -213.108 11.2389 109.604 -154.863 -188.491 -103.924 -291.177 18.8638 561.444 PRESSAVG: 44388500 -27.9098 65.2122 -3.25155 65.2122 -14.5198 -9.23574 -3.25155 -9.23574 -28.6016 GPRESSAVG: 44388500 -29.4447 66.038 -0.898758 65.0489 -15.0193 -7.22704 -2.33462 -12.079 -27.3816 TIMING: 44388500 CPU: 28912.9, 0.00889704/step Wall: 28912.9, 0.00889704/step, 13.8683 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44388500 1829.0518 10186.3431 6841.1405 88.3653 -67656.6591 -544.1549 0.0000 0.0000 21791.4140 -27464.4993 307.9455 -49255.9133 -27289.7857 309.2177 23.1948 53.2818 312286.0739 -23.6771 -23.9485 PRESSURE: 44389000 -641.107 -80.9354 399.647 -80.9354 -482.84 161.798 399.647 161.798 -738.739 GPRESSURE: 44389000 -629.158 -148.658 347.877 -204.05 -325.906 152.116 169.004 328.211 -818.195 PRESSAVG: 44389000 -20.7333 2.84962 -29.4267 2.84962 26.6504 -5.84839 -29.4267 -5.84839 -3.53014 GPRESSAVG: 44389000 -20.4594 3.96345 -30.5954 2.91606 26.7625 -6.10496 -27.5298 -5.24432 -2.82784 TIMING: 44389000 CPU: 28917.4, 0.00894885/step Wall: 28917.4, 0.00894886/step, 13.9478 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44389000 1907.5626 10316.2055 6841.1620 92.0642 -67587.1256 -885.8833 0.0000 0.0000 21628.7111 -27687.3035 305.6462 -49316.0145 -27515.0257 308.2671 -620.8954 -591.0862 311653.8790 0.7957 1.1584 LDB: ============= START OF LOAD BALANCING ============== 28922 LDB: ============== END OF LOAD BALANCING =============== 28922 LDB: =============== DONE WITH MIGRATION ================ 28922 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28922.3 LDB: Largest compute 280 load 0.037289 is 12.3% of average load 0.302110 LDB: Average compute 0.011373 is 3.8% of average load 0.302110 LDB: TIME 28922.3 LOAD: AVG 0.30211 MAX 0.324868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28922.3 LOAD: AVG 0.30211 MAX 0.324868 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28922.3 LOAD: AVG 0.30211 MAX 0.320018 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28922.3 LDB: =============== DONE WITH MIGRATION ================ 28922.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44389500 -188.061 238.473 -27.8209 238.473 -154.743 41.1886 -27.8209 41.1886 -93.0874 GPRESSURE: 44389500 -96.7481 213.343 -79.5958 188.653 -191.683 144.368 110.007 94.3171 -36.2901 PRESSAVG: 44389500 37.4883 -33.6394 6.5663 -33.6394 4.41149 27.256 6.5663 27.256 -23.1179 GPRESSAVG: 44389500 38.0568 -33.8072 8.68619 -32.4494 4.51433 27.1552 4.90483 28.3021 -24.2252 TIMING: 44389500 CPU: 28921.8, 0.00896721/step Wall: 28921.8, 0.00896721/step, 13.9751 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44389500 1948.6611 10336.7101 6890.1244 75.5139 -67839.3900 -674.7808 0.0000 0.0000 21872.9729 -27390.1885 309.0980 -49263.1614 -27215.1611 307.9829 -145.2972 -108.2404 309357.8426 6.2606 6.1153 WRITING COORDINATES TO DCD FILE AT STEP 44390000 WRITING COORDINATES TO RESTART FILE AT STEP 44390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44390000 -147.029 13.853 -359.458 13.853 7.72359 -206.356 -359.458 -206.356 295.795 GPRESSURE: 44390000 -153.935 -20.0668 -350.163 -94.0096 118.718 -267.973 -85.8959 -208.652 214.034 PRESSAVG: 44390000 63.7552 -22.0285 -22.057 -22.0285 -49.322 -12.1736 -22.057 -12.1736 5.71778 GPRESSAVG: 44390000 62.7819 -23.9649 -22.8883 -21.6777 -49.3123 -12.4867 -21.0746 -14.3144 5.93648 TIMING: 44390000 CPU: 28926.3, 0.0089832/step Wall: 28926.3, 0.0089832/step, 13.9988 hours remaining, 3744.339844 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: 44390000 1890.6954 10220.5892 6861.1494 96.6917 -67783.7178 -674.7740 0.0000 0.0000 22025.7302 -27363.6359 311.2567 -49389.3662 -27180.6388 308.9156 52.1630 59.6055 310851.8703 6.7170 6.4687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44390000 PRESSURE: 44390500 79.0101 138.396 277.405 138.396 162.798 -463.834 277.405 -463.834 198.143 GPRESSURE: 44390500 241.652 1.73327 87.5485 137.889 58.4995 -323.486 282.144 -505.682 169.134 PRESSAVG: 44390500 80.9467 -31.8718 -15.2147 -31.8718 -85.4768 51.9165 -15.2147 51.9165 -6.92208 GPRESSAVG: 44390500 79.5319 -30.9575 -13.7282 -32.6747 -85.5575 52.5638 -18.6868 53.5209 -6.50676 TIMING: 44390500 CPU: 28930.8, 0.00894189/step Wall: 28930.8, 0.00894189/step, 13.9332 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44390500 1903.5604 10340.1702 6825.6588 93.6817 -67920.0439 -691.8039 0.0000 0.0000 21914.9407 -27533.8360 309.6911 -49448.7767 -27364.0839 309.8177 146.6503 156.4288 309494.6391 -3.8174 -4.1775 LDB: ============= START OF LOAD BALANCING ============== 28936.3 LDB: ============== END OF LOAD BALANCING =============== 28936.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 28936.3 LDB: ============= START OF LOAD BALANCING ============== 28936.7 LDB: Largest compute 109 load 0.037536 is 12.4% of average load 0.301931 LDB: Average compute 0.011377 is 3.8% of average load 0.301931 LDB: TIME 28936.7 LOAD: AVG 0.301931 MAX 0.322113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28936.7 LOAD: AVG 0.301931 MAX 0.322113 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28936.7 LOAD: AVG 0.301931 MAX 0.319344 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28936.7 LDB: =============== DONE WITH MIGRATION ================ 28936.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44391000 46.2615 374.224 265.175 374.224 312.317 387.282 265.175 387.282 128.463 GPRESSURE: 44391000 42.7593 173.165 197.284 331.265 287.87 407.817 77.5676 445.848 196.582 PRESSAVG: 44391000 21.8962 -16.9532 14.7227 -16.9532 -49.7805 48.8632 14.7227 48.8632 13.936 GPRESSAVG: 44391000 22.3641 -15.4733 14.781 -17.938 -50.0577 49.5106 16.9126 48.9305 13.2483 TIMING: 44391000 CPU: 28935.3, 0.00896732/step Wall: 28935.3, 0.00896732/step, 13.9716 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44391000 1899.6193 10333.9987 6862.2837 104.3939 -67931.5303 -539.3436 0.0000 0.0000 21827.1273 -27443.4510 308.4502 -49270.5783 -27271.7049 310.0212 162.3472 175.7370 310557.3007 -4.6494 -4.8151 PRESSURE: 44391500 -110.718 7.50322 153.74 7.50322 126.41 -108.488 153.74 -108.488 -108.3 GPRESSURE: 44391500 -14.9682 -24.091 90.0919 -255.727 281.631 -20.8104 160.062 -96.6038 -227.366 PRESSAVG: 44391500 77.8326 -47.0092 11.4443 -47.0092 -44.798 20.4957 11.4443 20.4957 8.27569 GPRESSAVG: 44391500 78.6689 -46.7197 12.042 -46.8772 -44.7636 19.509 7.68476 22.4795 7.56958 TIMING: 44391500 CPU: 28939.8, 0.00900253/step Wall: 28939.8, 0.00900253/step, 14.0252 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44391500 1902.7911 10406.9640 6857.3171 99.7469 -67849.2230 -568.6449 0.0000 0.0000 21821.6141 -27329.4347 308.3722 -49151.0488 -27158.1698 309.2849 -30.8697 13.0990 310925.6355 13.7701 13.8249 PRESSURE: 44392000 -155.812 220.305 101.15 220.305 -557.405 -259.653 101.15 -259.653 -280.024 GPRESSURE: 44392000 -123.76 174.036 175.17 312.294 -520.625 -401.762 -33.0688 -120.377 -257.879 PRESSAVG: 44392000 19.685 -25.0385 -14.4292 -25.0385 13.3268 45.1472 -14.4292 45.1472 -22.8909 GPRESSAVG: 44392000 20.6884 -26.9798 -13.3522 -25.8805 10.7338 44.0266 -14.6685 46.0299 -21.8462 TIMING: 44392000 CPU: 28944.3, 0.00899423/step Wall: 28944.3, 0.00899423/step, 14.011 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44392000 1857.0179 10312.2835 6809.7137 90.2670 -67490.8609 -748.6479 0.0000 0.0000 21962.3448 -27207.8820 310.3610 -49170.2268 -27041.6289 311.3819 -331.0802 -300.7548 310098.4199 3.3736 3.1920 PRESSURE: 44392500 -17.2666 -100.113 -315.688 -100.113 214.477 376.626 -315.688 376.626 114.54 GPRESSURE: 44392500 44.9247 -152.387 -441.256 -284.589 342.838 425.825 -182.374 287.819 -16.7557 PRESSAVG: 44392500 38.0411 -9.56843 -26.238 -9.56843 -59.6758 -30.3656 -26.238 -30.3656 -15.2405 GPRESSAVG: 44392500 39.6018 -9.39095 -27.748 -11.4621 -60.586 -29.7111 -23.6603 -30.6222 -15.7559 TIMING: 44392500 CPU: 28948.8, 0.0089727/step Wall: 28948.8, 0.0089727/step, 13.9762 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44392500 1835.0094 10508.7674 6837.8434 78.0104 -67649.2846 -672.6504 0.0000 0.0000 21958.7169 -27103.5876 310.3097 -49062.3045 -26930.8402 311.6206 103.9167 123.6692 309448.5951 -12.2917 -12.2467 LDB: ============= START OF LOAD BALANCING ============== 28950.7 LDB: ============== END OF LOAD BALANCING =============== 28950.7 LDB: =============== DONE WITH MIGRATION ================ 28950.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28951.1 LDB: Largest compute 109 load 0.039063 is 12.9% of average load 0.302532 LDB: Average compute 0.011419 is 3.8% of average load 0.302532 LDB: TIME 28951.1 LOAD: AVG 0.302532 MAX 0.327363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28951.1 LOAD: AVG 0.302532 MAX 0.327363 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28951.1 LOAD: AVG 0.302532 MAX 0.320014 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28951.1 LDB: =============== DONE WITH MIGRATION ================ 28951.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44393000 456.592 211.733 401.743 211.733 412.641 -259.546 401.743 -259.546 149.93 GPRESSURE: 44393000 609.727 108.136 439.033 39.0996 326.287 -192.803 322.968 -99.1921 179.14 PRESSAVG: 44393000 51.0948 -40.7567 -1.43436 -40.7567 -57.9631 21.2941 -1.43436 21.2941 -13.8021 GPRESSAVG: 44393000 51.6161 -41.2941 -0.73786 -39.6165 -58.3888 20.9793 -2.06139 20.3116 -12.9556 TIMING: 44393000 CPU: 28953.3, 0.00900019/step Wall: 28953.3, 0.00900019/step, 14.0178 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44393000 1781.5081 10217.3363 6894.3481 81.5913 -68078.3129 -649.5309 0.0000 0.0000 21856.5137 -27896.5463 308.8654 -49753.0600 -27715.6211 309.2446 339.7211 371.7181 309838.8165 -6.8901 -6.5761 PRESSURE: 44393500 -436.96 -436.466 177.223 -436.466 -622.915 198.453 177.223 198.453 -373.018 GPRESSURE: 44393500 -310.547 -328.911 114.914 -376.768 -663.51 34.3405 151.311 261.443 -423.757 PRESSAVG: 44393500 47.7324 13.8567 30.1016 13.8567 -86.9126 -8.58196 30.1016 -8.58196 7.14422 GPRESSAVG: 44393500 49.0947 13.3552 29.3178 13.2827 -88.5227 -8.40223 30.3597 -7.16296 8.36373 TIMING: 44393500 CPU: 28957.8, 0.00900159/step Wall: 28957.8, 0.00900159/step, 14.0187 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44393500 1844.5402 10357.1814 6766.1858 73.1958 -67625.7564 -824.4982 0.0000 0.0000 21893.1200 -27516.0315 309.3827 -49409.1515 -27341.4956 307.8232 -477.6309 -465.9382 309740.2803 -10.6786 -10.3548 PRESSURE: 44394000 880.609 92.493 -180.063 92.493 227.699 -330.707 -180.063 -330.707 125.875 GPRESSURE: 44394000 732.14 81.7692 -272.026 -36.0239 307.886 -132.033 230.353 -287.687 180.015 PRESSAVG: 44394000 72.3905 -43.0481 47.4003 -43.0481 -23.9728 7.31574 47.4003 7.31574 -0.418813 GPRESSAVG: 44394000 71.5218 -42.733 49.0775 -45.7401 -24.4167 8.53099 49.0065 7.02841 -0.92225 TIMING: 44394000 CPU: 28962.3, 0.00898356/step Wall: 28962.3, 0.00898356/step, 13.9894 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44394000 1914.6521 10382.5270 6869.5509 73.1525 -68086.6882 -336.8757 0.0000 0.0000 21780.9266 -27402.7548 307.7973 -49183.6814 -27223.7831 309.0111 411.3944 406.6805 309134.0222 15.9996 15.3943 LDB: ============= START OF LOAD BALANCING ============== 28965.1 LDB: ============== END OF LOAD BALANCING =============== 28965.1 LDB: =============== DONE WITH MIGRATION ================ 28965.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28965.4 LDB: Largest compute 101 load 0.036510 is 12.1% of average load 0.301403 LDB: Average compute 0.011364 is 3.8% of average load 0.301403 LDB: TIME 28965.5 LOAD: AVG 0.301403 MAX 0.328362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28965.5 LOAD: AVG 0.301403 MAX 0.328362 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28965.5 LOAD: AVG 0.301403 MAX 0.31941 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28965.5 LDB: =============== DONE WITH MIGRATION ================ 28965.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44394500 339.334 -79.3385 6.42341 -79.3385 45.8833 75.359 6.42341 75.359 -49.9865 GPRESSURE: 44394500 217.212 -106.676 12.7215 -9.98124 174.048 126.938 89.2839 -42.9472 12.1522 PRESSAVG: 44394500 42.414 12.8287 42.0038 12.8287 -20.7226 -32.827 42.0038 -32.827 -2.79127 GPRESSAVG: 44394500 40.8752 10.9229 42.6664 13.3448 -21.7966 -32.9728 39.8512 -31.2363 -4.80629 TIMING: 44394500 CPU: 28966.7, 0.00894954/step Wall: 28966.7, 0.00894954/step, 13.9352 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44394500 1859.1847 10289.9418 6899.4992 76.8297 -67588.8424 -711.9317 0.0000 0.0000 21784.4221 -27390.8967 307.8467 -49175.3187 -27215.2514 308.8366 111.7437 134.4708 310488.1685 6.3001 4.7574 WRITING COORDINATES TO DCD FILE AT STEP 44395000 WRITING COORDINATES TO RESTART FILE AT STEP 44395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44395000 412.994 459.985 129.406 459.985 -258.49 -28.7788 129.406 -28.7788 1168.46 GPRESSURE: 44395000 496.721 313.861 102.904 362.373 -244.077 -20.0539 202.238 -135.652 1120.11 PRESSAVG: 44395000 62.8014 33.4218 -6.16529 33.4218 -42.5741 19.7787 -6.16529 19.7787 -9.04193 GPRESSAVG: 44395000 63.6934 34.9309 -5.1787 32.7059 -42.4299 18.0635 -6.94402 20.283 -8.8357 TIMING: 44395000 CPU: 28971.2, 0.0089113/step Wall: 28971.2, 0.0089113/step, 13.8744 hours remaining, 3744.339844 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: 44395000 1870.0701 10425.1772 6888.6906 89.7020 -67606.2773 -636.2338 0.0000 0.0000 21826.1054 -27142.7659 308.4357 -48968.8713 -26967.4536 310.7250 440.9868 457.5838 310465.7289 3.7284 4.1426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44395000 PRESSURE: 44395500 -679.768 -44.3163 -238.077 -44.3163 -390.945 -24.0263 -238.077 -24.0263 -880.086 GPRESSURE: 44395500 -717.98 -75.0951 -115.354 77.9255 -422.053 -129.923 -441.774 -10.6238 -801.602 PRESSAVG: 44395500 -81.4376 -23.6827 -44.3681 -23.6827 22.5028 -13.9377 -44.3681 -13.9377 -39.5668 GPRESSAVG: 44395500 -79.7182 -22.3012 -44.546 -23.4256 21.566 -13.0118 -42.9608 -12.9079 -40.559 TIMING: 44395500 CPU: 28975.7, 0.00896646/step Wall: 28975.7, 0.00896646/step, 13.959 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44395500 1903.6335 10416.5795 6840.2079 90.5620 -67725.0281 -719.7364 0.0000 0.0000 21764.5484 -27429.2332 307.5658 -49193.7816 -27252.4018 309.8336 -650.2661 -647.2118 310791.9857 -32.8339 -32.9037 LDB: ============= START OF LOAD BALANCING ============== 28979.4 LDB: ============== END OF LOAD BALANCING =============== 28979.4 LDB: =============== DONE WITH MIGRATION ================ 28979.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28979.8 LDB: Largest compute 2485 load 0.040658 is 13.5% of average load 0.302149 LDB: Average compute 0.011422 is 3.8% of average load 0.302149 LDB: TIME 28979.8 LOAD: AVG 0.302149 MAX 0.322865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28979.8 LOAD: AVG 0.302149 MAX 0.322865 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28979.8 LOAD: AVG 0.302149 MAX 0.320054 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28979.8 LDB: =============== DONE WITH MIGRATION ================ 28979.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44396000 293.889 177.277 -182.48 177.277 18.0991 -156.198 -182.48 -156.198 334.618 GPRESSURE: 44396000 386.262 34.1657 -170.715 144.798 -17.9823 -82.486 -176.04 -295.878 306.701 PRESSAVG: 44396000 -25.3028 18.8847 3.73012 18.8847 1.72275 -4.29191 3.73012 -4.29191 37.9933 GPRESSAVG: 44396000 -27.9802 17.9189 3.09603 19.3165 3.5894 -6.29869 4.54019 -4.59 38.3844 TIMING: 44396000 CPU: 28980.2, 0.00903841/step Wall: 28980.2, 0.00903841/step, 14.0698 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44396000 1933.8154 10445.3388 6848.8872 82.2824 -67651.3158 -608.6431 0.0000 0.0000 22018.8753 -26930.7598 311.1598 -48949.6351 -26761.8086 310.7057 215.5353 224.9937 310454.5163 4.8044 4.6645 PRESSURE: 44396500 -564.973 -91.2511 -474.207 -91.2511 -341.906 -130.189 -474.207 -130.189 -332.995 GPRESSURE: 44396500 -390.351 -95.3695 -418.765 -138.039 -562.489 -144.493 -310.656 -123.551 -264.266 PRESSAVG: 44396500 -2.77139 48.323 75.7139 48.323 -38.727 -0.758226 75.7139 -0.758226 -2.62521 GPRESSAVG: 44396500 -3.70538 48.3851 77.4083 48.1005 -40.2446 -0.0426017 74.036 -2.328 -1.59977 TIMING: 44396500 CPU: 28984.7, 0.00903696/step Wall: 28984.7, 0.00903696/step, 14.0663 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44396500 1933.5333 10413.9926 6899.5128 77.7550 -67623.1422 -698.8428 0.0000 0.0000 22096.8682 -26900.3230 312.2620 -48997.1912 -26736.4435 311.2280 -413.2916 -405.7023 311737.1344 -14.7079 -15.1832 PRESSURE: 44397000 -113.142 -176.562 403.6 -176.562 414.124 -462.223 403.6 -462.223 -719.871 GPRESSURE: 44397000 -234.275 -6.72133 301.084 -206.806 351.757 -421.608 300.68 -177.437 -469.258 PRESSAVG: 44397000 42.2751 50.7625 -24.8034 50.7625 0.696201 63.7456 -24.8034 63.7456 -35.1002 GPRESSAVG: 44397000 41.9966 52.2586 -26.9819 50.2212 1.81482 63.2639 -23.5877 63.3331 -35.0035 TIMING: 44397000 CPU: 28989.2, 0.00902055/step Wall: 28989.2, 0.00902055/step, 14.0395 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44397000 1853.3149 10406.7630 6834.7103 77.8335 -67521.7903 -846.9739 0.0000 0.0000 21933.4324 -27262.7100 309.9524 -49196.1424 -27087.8529 311.2497 -139.6297 -117.2590 310318.8109 2.6237 2.9360 LDB: ============= START OF LOAD BALANCING ============== 28993.9 LDB: ============== END OF LOAD BALANCING =============== 28993.9 LDB: =============== DONE WITH MIGRATION ================ 28993.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 28994.2 LDB: Largest compute 2492 load 0.038059 is 12.6% of average load 0.301167 LDB: Average compute 0.011377 is 3.8% of average load 0.301167 LDB: TIME 28994.3 LOAD: AVG 0.301167 MAX 0.330647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 28994.3 LOAD: AVG 0.301167 MAX 0.330647 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 28994.3 LOAD: AVG 0.301167 MAX 0.319078 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 28994.3 LDB: =============== DONE WITH MIGRATION ================ 28994.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44397500 1281.41 117.328 221.932 117.328 224.508 -4.33871 221.932 -4.33871 226.395 GPRESSURE: 44397500 1149.25 -126.287 197.323 303.53 400.754 7.96258 321.688 84.4144 216.432 PRESSAVG: 44397500 130.354 -24.9793 -55.8491 -24.9793 -83.8675 13.7717 -55.8491 13.7717 -15.6846 GPRESSAVG: 44397500 130.337 -27.9566 -56.2672 -24.1335 -82.9687 12.3822 -57.3 13.0225 -14.0141 TIMING: 44397500 CPU: 28993.8, 0.00906006/step Wall: 28993.8, 0.00906006/step, 14.0997 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44397500 1875.0408 10324.5012 6900.2387 100.9707 -67787.9818 -569.4008 0.0000 0.0000 22003.8721 -27152.7591 310.9478 -49156.6313 -26986.8066 310.9444 577.4363 588.8121 309795.7863 10.2674 11.1182 PRESSURE: 44398000 161.733 -605.405 241.536 -605.405 -252.209 -26.7852 241.536 -26.7852 203.205 GPRESSURE: 44398000 140.837 -342.246 202.22 -724.028 -238.652 -249.53 329.127 -0.699889 250.462 PRESSAVG: 44398000 53.3444 1.63206 7.7226 1.63206 -86.658 8.63711 7.7226 8.63711 1.26308 GPRESSAVG: 44398000 54.2679 3.33038 8.26622 -0.935799 -85.2698 6.79174 7.00646 9.36069 2.16452 TIMING: 44398000 CPU: 28998.2, 0.00898336/step Wall: 28998.2, 0.00898336/step, 13.9791 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44398000 1858.8136 10362.2196 6863.4759 94.8221 -67335.4984 -862.9317 0.0000 0.0000 21983.9135 -27035.1852 310.6658 -49019.0987 -26855.2165 311.1593 37.5762 50.8823 310093.9042 -10.6835 -9.6125 PRESSURE: 44398500 703.139 41.2873 226.793 41.2873 -602.854 92.2104 226.793 92.2104 110.012 GPRESSURE: 44398500 588.068 -17.0278 241.76 -128.983 -443.607 228.491 244.143 -83.7581 165.242 PRESSAVG: 44398500 40.5495 23.3894 -14.6663 23.3894 -3.91153 -13.9578 -14.6663 -13.9578 -12.9188 GPRESSAVG: 44398500 40.5962 22.8356 -12.9683 23.8054 -3.72924 -13.7305 -13.5177 -12.8719 -12.0096 TIMING: 44398500 CPU: 29002.7, 0.00892199/step Wall: 29002.7, 0.00892199/step, 13.8824 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44398500 1873.3489 10392.8182 6914.9477 82.6858 -67793.0759 -671.6720 0.0000 0.0000 21953.6684 -27247.2789 310.2384 -49200.9472 -27073.9586 311.0346 70.0990 103.2343 310511.0111 7.9064 8.2858 LDB: ============= START OF LOAD BALANCING ============== 29008.2 LDB: ============== END OF LOAD BALANCING =============== 29008.2 LDB: =============== DONE WITH MIGRATION ================ 29008.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29008.6 LDB: Largest compute 2485 load 0.038455 is 12.7% of average load 0.302514 LDB: Average compute 0.011436 is 3.8% of average load 0.302514 LDB: TIME 29008.6 LOAD: AVG 0.302514 MAX 0.328067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29008.6 LOAD: AVG 0.302514 MAX 0.328067 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29008.6 LOAD: AVG 0.302514 MAX 0.319974 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29008.6 LDB: =============== DONE WITH MIGRATION ================ 29008.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44399000 -230.492 271.642 259.061 271.642 -500.856 -94.4561 259.061 -94.4561 179.795 GPRESSURE: 44399000 -244.385 318.515 334.543 420.979 -437.67 28.3835 283.357 -50.794 133.256 PRESSAVG: 44399000 48.7223 66.2381 61.9976 66.2381 -78.6443 31.9399 61.9976 31.9399 43.6917 GPRESSAVG: 44399000 50.6526 66.2494 58.755 66.1828 -78.0439 31.4678 63.6347 32.0843 41.3794 TIMING: 44399000 CPU: 29007.2, 0.00898365/step Wall: 29007.2, 0.00898364/step, 13.9771 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44399000 1853.4498 10381.7751 6902.8670 90.8050 -67395.9576 -957.9773 0.0000 0.0000 21934.7673 -27190.2706 309.9713 -49125.0379 -27018.9623 310.7037 -183.8512 -182.9332 308274.8580 4.5899 4.6627 PRESSURE: 44399500 -262.684 -113.065 -448.078 -113.065 -24.8671 65.5569 -448.078 65.5569 -170.207 GPRESSURE: 44399500 -69.843 -204.83 -504.598 -297.551 -35.3418 -65.5886 -324.07 -306.809 -288.196 PRESSAVG: 44399500 -8.10359 94.0348 5.948 94.0348 8.81963 87.7765 5.948 87.7765 0.832319 GPRESSAVG: 44399500 -8.81087 94.1741 7.1653 96.5339 10.14 87.0778 7.04807 84.8734 1.62355 TIMING: 44399500 CPU: 29011.6, 0.00888726/step Wall: 29011.6, 0.00888726/step, 13.8259 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44399500 1869.6496 10330.1778 6796.5806 80.2191 -67574.3498 -816.0640 0.0000 0.0000 21957.2362 -27356.5505 310.2888 -49313.7867 -27182.3160 310.2689 -152.5860 -131.1268 309786.0150 0.5161 0.9842 WRITING COORDINATES TO DCD FILE AT STEP 44400000 WRITING COORDINATES TO RESTART FILE AT STEP 44400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44400000 -417.199 49.6678 -239.548 49.6678 108.111 93.6279 -239.548 93.6279 -27.1004 GPRESSURE: 44400000 -414.509 138.023 -184.306 5.85477 134.452 -170.474 -100.488 -24.2454 24.4382 PRESSAVG: 44400000 -26.1607 38.4792 -30.55 38.4792 44.5537 53.8369 -30.55 53.8369 12.1299 GPRESSAVG: 44400000 -24.6502 37.286 -31.6822 39.2773 43.3428 53.1229 -28.8969 55.2196 13.3637 TIMING: 44400000 CPU: 29016.1, 0.00901325/step Wall: 29016.1, 0.00901325/step, 14.0206 hours remaining, 3744.339844 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: 44400000 1867.2440 10384.5760 6908.5059 79.5393 -67843.7507 -656.2910 0.0000 0.0000 21876.1307 -27384.0458 309.1426 -49260.1765 -27224.2778 309.0265 -112.0627 -85.2064 309626.8533 10.1743 10.6854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44400000 PRESSURE: 44400500 -39.9826 36.2762 -1.95585 36.2762 -514.321 -161.167 -1.95585 -161.167 -393.042 GPRESSURE: 44400500 -80.0539 -53.0069 95.7072 27.6684 -406.356 -162.204 -96.6091 -337.915 -454.011 PRESSAVG: 44400500 28.1045 69.8256 39.0584 69.8256 -20.6466 1.77335 39.0584 1.77335 5.62784 GPRESSAVG: 44400500 28.6548 68.9671 41.1915 69.3782 -21.0461 4.44969 38.0896 0.227601 4.17898 TIMING: 44400500 CPU: 29020.7, 0.00902887/step Wall: 29020.7, 0.00902887/step, 14.0437 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44400500 1823.2114 10351.0539 6888.2300 96.4033 -67621.0926 -817.8652 0.0000 0.0000 22150.8369 -27129.2225 313.0247 -49280.0593 -26959.7196 311.0646 -315.7818 -313.4737 310731.2859 4.3619 3.9292 LDB: ============= START OF LOAD BALANCING ============== 29022.6 LDB: ============== END OF LOAD BALANCING =============== 29022.6 LDB: =============== DONE WITH MIGRATION ================ 29022.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29023 LDB: Largest compute 122 load 0.039348 is 13.0% of average load 0.302819 LDB: Average compute 0.011425 is 3.8% of average load 0.302819 LDB: TIME 29023 LOAD: AVG 0.302819 MAX 0.325301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29023 LOAD: AVG 0.302819 MAX 0.325301 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29023 LOAD: AVG 0.302819 MAX 0.320846 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29023 LDB: =============== DONE WITH MIGRATION ================ 29023 Info: useSync: 1 useProxySync: 0 PRESSURE: 44401000 315.2 459.286 261.075 459.286 -21.2829 -369.541 261.075 -369.541 648.686 GPRESSURE: 44401000 390.899 242.98 310.232 190.603 -6.85724 -597.05 242.734 -444.522 636.563 PRESSAVG: 44401000 15.6399 -49.7667 3.50838 -49.7667 -24.3419 -12.9264 3.50838 -12.9264 6.8272 GPRESSAVG: 44401000 15.4405 -48.637 4.08311 -50.4221 -25.7767 -14.9471 3.21826 -13.8608 7.10601 TIMING: 44401000 CPU: 29025.1, 0.00891836/step Wall: 29025.1, 0.00891836/step, 13.8705 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44401000 1896.7433 10312.6718 6862.3372 89.3974 -67544.6814 -560.2311 0.0000 0.0000 22080.5507 -26863.2122 312.0314 -48943.7629 -26702.5747 312.1003 314.2008 340.2016 311341.8449 -0.6249 -1.0767 PRESSURE: 44401500 425.633 -90.8615 341.209 -90.8615 274.146 -313.844 341.209 -313.844 -0.777586 GPRESSURE: 44401500 269.026 115.966 339.36 -170.418 299.983 -211.573 235.66 -539.135 189.15 PRESSAVG: 44401500 77.2197 56.4956 -55.0158 56.4956 -26.241 -13.7674 -55.0158 -13.7674 7.79374 GPRESSAVG: 44401500 75.7964 57.5029 -55.1566 56.2123 -24.9218 -13.0689 -54.5118 -15.2685 6.92394 TIMING: 44401500 CPU: 29029.6, 0.008901/step Wall: 29029.6, 0.008901/step, 13.8423 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44401500 1839.9663 10343.7322 6931.0532 77.5972 -67603.0150 -697.6418 0.0000 0.0000 22073.9992 -27034.3087 311.9388 -49108.3079 -26850.3812 312.7345 233.0007 252.7195 309945.0447 19.5908 19.2662 PRESSURE: 44402000 -279.065 488.283 -131.434 488.283 213.732 29.6387 -131.434 29.6387 -208.321 GPRESSURE: 44402000 -234.497 532.682 -312.063 253.344 202.572 45.1707 -270.582 -182.567 -152.494 PRESSAVG: 44402000 79.5365 25.3967 -34.7071 25.3967 -60.5009 -12.0897 -34.7071 -12.0897 1.2482 GPRESSAVG: 44402000 79.4396 25.1942 -33.6025 28.1651 -59.0654 -12.0456 -36.3523 -13.9636 0.758739 TIMING: 44402000 CPU: 29034, 0.0088864/step Wall: 29034, 0.0088864/step, 13.8184 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44402000 1856.4139 10344.9435 6832.9077 79.7271 -67622.8744 -687.3676 0.0000 0.0000 21912.2953 -27283.9543 309.6537 -49196.2497 -27116.4815 310.4792 -91.2179 -61.4732 311045.9976 6.7613 7.0443 LDB: ============= START OF LOAD BALANCING ============== 29036.9 LDB: ============== END OF LOAD BALANCING =============== 29036.9 LDB: =============== DONE WITH MIGRATION ================ 29036.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29037.2 LDB: Largest compute 2492 load 0.036716 is 12.2% of average load 0.300967 LDB: Average compute 0.011348 is 3.8% of average load 0.300967 LDB: TIME 29037.2 LOAD: AVG 0.300967 MAX 0.3238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29037.2 LOAD: AVG 0.300967 MAX 0.3238 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29037.2 LOAD: AVG 0.300967 MAX 0.318474 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29037.2 LDB: =============== DONE WITH MIGRATION ================ 29037.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44402500 432.652 -337.66 227.391 -337.66 -257.217 -356.677 227.391 -356.677 110.972 GPRESSURE: 44402500 261.249 -302.502 94.3586 -248.107 -65.4518 -355.874 296.361 -297.31 164.1 PRESSAVG: 44402500 14.2447 58.1947 -108.571 58.1947 31.8895 23.237 -108.571 23.237 -19.8781 GPRESSAVG: 44402500 13.6071 58.3643 -107.013 60.3732 34.1694 19.7278 -109.645 27.5699 -18.1741 TIMING: 44402500 CPU: 29038.5, 0.00900598/step Wall: 29038.5, 0.00900598/step, 14.0031 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44402500 1895.9987 10385.3948 6887.5452 72.8006 -67865.7326 -487.9274 0.0000 0.0000 21956.7316 -27155.1891 310.2817 -49111.9207 -26983.6702 310.1233 95.4691 119.9659 309239.4037 8.7520 9.8675 PRESSURE: 44403000 -5.44247 -215.992 123.227 -215.992 -490.101 -511.048 123.227 -511.048 -306.739 GPRESSURE: 44403000 55.7646 -351.428 200.072 103.498 -601.053 -380.587 363.47 -578.099 -301.474 PRESSAVG: 44403000 37.7371 -7.30157 -50.8364 -7.30157 -41.6216 -59.1255 -50.8364 -59.1255 -4.82941 GPRESSAVG: 44403000 37.5705 -7.57959 -52.1307 -7.34082 -39.7913 -57.1985 -49.4915 -62.2506 -4.49543 TIMING: 44403000 CPU: 29043, 0.00898569/step Wall: 29043, 0.00898569/step, 13.9702 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44403000 1864.1351 10369.2025 6877.2323 78.3898 -67699.5299 -626.0276 0.0000 0.0000 21948.1220 -27188.4759 310.1600 -49136.5978 -27007.5299 309.4537 -267.4277 -282.2540 310324.8675 -2.9046 -2.2387 PRESSURE: 44403500 -314.021 -120.18 273.276 -120.18 141.327 -77.5071 273.276 -77.5071 766.534 GPRESSURE: 44403500 -307.706 -77.8633 308.2 -174.608 187.057 104.663 164.882 16.7475 696.771 PRESSAVG: 44403500 31.2938 -15.4427 -21.5423 -15.4427 -31.9892 -21.4165 -21.5423 -21.4165 25.7374 GPRESSAVG: 44403500 30.4337 -13.8649 -21.6074 -14.7123 -31.2683 -22.6133 -22.8687 -24.9685 24.8942 TIMING: 44403500 CPU: 29047.5, 0.00904694/step Wall: 29047.5, 0.00904694/step, 14.0642 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44403500 1904.1088 10361.6877 6829.4366 88.3995 -67400.8651 -718.4475 0.0000 0.0000 22149.8578 -26785.8222 313.0108 -48935.6800 -26619.6925 311.8787 197.9468 192.0407 310240.4550 8.3474 8.0198 LDB: ============= START OF LOAD BALANCING ============== 29051.3 LDB: ============== END OF LOAD BALANCING =============== 29051.3 LDB: =============== DONE WITH MIGRATION ================ 29051.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29051.6 LDB: Largest compute 2492 load 0.038062 is 12.6% of average load 0.302569 LDB: Average compute 0.011417 is 3.8% of average load 0.302569 LDB: TIME 29051.6 LOAD: AVG 0.302569 MAX 0.325641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29051.6 LOAD: AVG 0.302569 MAX 0.325641 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29051.6 LOAD: AVG 0.302569 MAX 0.319492 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29051.6 LDB: =============== DONE WITH MIGRATION ================ 29051.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44404000 -231.669 -225.311 -741.527 -225.311 86.3384 -474.106 -741.527 -474.106 -541.431 GPRESSURE: 44404000 -275.15 -309.316 -693.1 52.6076 104.742 -273.573 -659.892 -398.687 -440.738 PRESSAVG: 44404000 52.5046 -1.58619 44.6244 -1.58619 -42.1699 17.3834 44.6244 17.3834 -5.40056 GPRESSAVG: 44404000 51.8506 0.868659 46.6223 -2.85697 -41.3839 17.1495 45.2648 19.4441 -5.69377 TIMING: 44404000 CPU: 29052, 0.00896665/step Wall: 29052, 0.00896665/step, 13.9382 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44404000 1858.2969 10272.0659 6897.4244 97.7710 -67302.6432 -818.8312 0.0000 0.0000 21909.4285 -27086.4877 309.6132 -48995.9162 -26911.8172 312.6578 -228.9208 -203.7156 310579.7663 1.6447 1.5910 PRESSURE: 44404500 -204.28 155.874 63.0075 155.874 157.968 -218.49 63.0075 -218.49 -219.292 GPRESSURE: 44404500 -207.018 60.5936 -21.4921 140.387 125.809 -261.969 130.348 -265.567 -88.9573 PRESSAVG: 44404500 -28.0876 30.3495 27.631 30.3495 13.7527 18.6869 27.631 18.6869 2.84173 GPRESSAVG: 44404500 -27.4624 29.508 25.9368 31.1503 14.2628 20.3363 26.7532 17.8641 3.98495 TIMING: 44404500 CPU: 29056.5, 0.008986/step Wall: 29056.5, 0.008986/step, 13.967 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44404500 1885.5168 10340.4926 6919.1424 82.3759 -67961.0927 -607.0691 0.0000 0.0000 21835.5420 -27505.0921 308.5691 -49340.6340 -27335.1850 309.9854 -88.5349 -56.7222 309183.8203 -3.8311 -3.0716 WRITING COORDINATES TO DCD FILE AT STEP 44405000 WRITING COORDINATES TO RESTART FILE AT STEP 44405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44405000 -451.266 -184 -107.562 -184 -187.04 278.172 -107.562 278.172 -99.4853 GPRESSURE: 44405000 -441.034 -60.3964 -94.2034 -153.773 -111.163 409.24 -40.3966 195.706 -201.58 PRESSAVG: 44405000 47.7111 11.6434 62.256 11.6434 -51.3247 -18.4429 62.256 -18.4429 -6.74178 GPRESSAVG: 44405000 48.2333 11.7613 63.193 12.2551 -52.0191 -19.8008 63.6313 -20.4187 -8.12771 TIMING: 44405000 CPU: 29061, 0.00902884/step Wall: 29061, 0.00902884/step, 14.0323 hours remaining, 3744.339844 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: 44405000 1877.1438 10220.6028 6894.2868 84.6667 -67980.5917 -643.1610 0.0000 0.0000 22049.3507 -27497.7018 311.5905 -49547.0526 -27328.7347 309.2623 -245.9305 -251.2590 309518.1309 -3.4518 -3.9712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44405000 LDB: ============= START OF LOAD BALANCING ============== 29065.7 LDB: ============== END OF LOAD BALANCING =============== 29065.7 LDB: =============== DONE WITH MIGRATION ================ 29065.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29066 LDB: Largest compute 280 load 0.038835 is 12.9% of average load 0.301814 LDB: Average compute 0.011409 is 3.8% of average load 0.301814 LDB: TIME 29066 LOAD: AVG 0.301814 MAX 0.332553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29066 LOAD: AVG 0.301814 MAX 0.332553 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29066 LOAD: AVG 0.301814 MAX 0.318578 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29066 LDB: =============== DONE WITH MIGRATION ================ 29066 Info: useSync: 1 useProxySync: 0 PRESSURE: 44405500 25.1146 113.447 6.32292 113.447 -175.187 146.092 6.32292 146.092 453.985 GPRESSURE: 44405500 56.0673 271.181 -62.0061 66.1641 -32.138 83.2319 39.3925 60.4849 389.684 PRESSAVG: 44405500 77.8258 53.9312 49.9559 53.9312 -50.1433 -28.4716 49.9559 -28.4716 3.47735 GPRESSAVG: 44405500 76.7621 53.6766 51.4469 54.2392 -49.9917 -27.9316 52.0169 -26.8953 2.77683 TIMING: 44405500 CPU: 29065.5, 0.00904596/step Wall: 29065.5, 0.00904596/step, 14.0577 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44405500 1829.3698 10382.2708 6925.7933 75.3079 -67906.7794 -634.6531 0.0000 0.0000 21867.9483 -27460.7424 309.0270 -49328.6907 -27289.3026 309.1016 101.3042 137.8710 309119.8737 10.3866 9.8490 PRESSURE: 44406000 79.5481 252.871 232.327 252.871 -355.701 -172.818 232.327 -172.818 -172.227 GPRESSURE: 44406000 65.9053 135.874 19.6045 330.713 -303.414 -4.23936 143.364 -142.588 -105.951 PRESSAVG: 44406000 67.5553 -1.24266 27.5484 -1.24266 -37.2436 -51.0726 27.5484 -51.0726 -30.5565 GPRESSAVG: 44406000 68.1943 -2.24945 26.7387 1.06308 -38.6039 -49.6837 25.7633 -50.6164 -29.2896 TIMING: 44406000 CPU: 29070, 0.00900462/step Wall: 29070, 0.00900462/step, 13.9922 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44406000 1892.3586 10268.9837 6877.7483 89.3155 -67737.9157 -710.6168 0.0000 0.0000 21752.6284 -27567.4981 307.3974 -49320.1265 -27398.1515 309.0502 -149.4597 -114.4868 309786.2615 -0.0816 0.1003 PRESSURE: 44406500 -295.525 181.434 270.473 181.434 -111.245 19.9082 270.473 19.9082 660.751 GPRESSURE: 44406500 -32.859 288.894 335.625 94.3509 -275.41 92.571 179.19 12.4062 627.59 PRESSAVG: 44406500 70.9417 53.4332 19.1741 53.4332 -32.8402 -12.8518 19.1741 -12.8518 -6.0007 GPRESSAVG: 44406500 72.5964 50.7471 19.3215 51.8442 -34.1538 -15.0381 19.7466 -14.9099 -5.32823 TIMING: 44406500 CPU: 29074.6, 0.00905152/step Wall: 29074.6, 0.00905152/step, 14.0638 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44406500 1836.1059 10196.8563 6903.5347 91.9453 -67639.2828 -847.3085 0.0000 0.0000 21794.8396 -27663.3094 307.9939 -49458.1490 -27480.5763 308.0983 84.6603 106.4401 309254.0190 10.7003 11.0381 LDB: ============= START OF LOAD BALANCING ============== 29080.2 LDB: ============== END OF LOAD BALANCING =============== 29080.2 LDB: =============== DONE WITH MIGRATION ================ 29080.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29080.5 LDB: Largest compute 280 load 0.038785 is 12.9% of average load 0.301420 LDB: Average compute 0.011420 is 3.8% of average load 0.301420 LDB: TIME 29080.5 LOAD: AVG 0.30142 MAX 0.327292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29080.5 LOAD: AVG 0.30142 MAX 0.327292 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29080.5 LOAD: AVG 0.30142 MAX 0.318367 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29080.5 LDB: =============== DONE WITH MIGRATION ================ 29080.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44407000 665.824 -195.82 -101.601 -195.82 -97.0041 -399.977 -101.601 -399.977 366.625 GPRESSURE: 44407000 596.678 -148.466 -112.42 -134.379 12.9699 -562.737 -219.261 -308.089 396.146 PRESSAVG: 44407000 32.1846 19.1953 83.7301 19.1953 -53.827 -57.5187 83.7301 -57.5187 34.5848 GPRESSAVG: 44407000 32.1949 19.2467 82.8859 18.9157 -53.0736 -56.1611 84.5449 -58.2046 34.3793 TIMING: 44407000 CPU: 29079.1, 0.00909848/step Wall: 29079.1, 0.00909848/step, 14.1355 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44407000 1916.8610 10346.4706 6913.4197 79.5875 -67734.5334 -678.5229 0.0000 0.0000 21900.8368 -27255.8806 309.4918 -49156.7174 -27086.1703 310.1770 311.8150 335.2648 309640.0413 4.3141 4.5002 PRESSURE: 44407500 305.671 -237.378 45.2778 -237.378 115.608 -104.322 45.2778 -104.322 147.201 GPRESSURE: 44407500 258.296 -39.3227 -25.8926 -169.257 212.619 -291.566 -45.531 -8.19186 231.572 PRESSAVG: 44407500 74.5162 13.9861 49.5306 13.9861 -14.1818 -54.1654 49.5306 -54.1654 29.1724 GPRESSAVG: 44407500 73.1718 11.7384 50.1938 15.1245 -15.1887 -55.5718 50.4149 -52.464 28.139 TIMING: 44407500 CPU: 29083.7, 0.00910252/step Wall: 29083.7, 0.00910252/step, 14.1405 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44407500 1909.8634 10327.3348 6862.4903 94.4175 -68174.8243 -323.6060 0.0000 0.0000 21962.7974 -27341.5269 310.3674 -49304.3243 -27168.7414 310.3196 189.4934 234.1623 308837.3147 29.8356 28.7074 PRESSURE: 44408000 -107.428 78.2494 299.241 78.2494 271.215 -15.9653 299.241 -15.9653 -357.578 GPRESSURE: 44408000 -59.264 147.869 172.404 87.7043 181.121 -15.407 235.479 25.5711 -376.651 PRESSAVG: 44408000 -32.1312 29.1262 89.3913 29.1262 19.4761 -64.0902 89.3913 -64.0902 20.7507 GPRESSAVG: 44408000 -30.0203 30.9781 88.8138 28.1263 19.5378 -63.8946 86.9736 -63.7119 20.0647 TIMING: 44408000 CPU: 29088.2, 0.00908536/step Wall: 29088.2, 0.00908536/step, 14.1126 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44408000 1894.5911 10369.8846 6857.4142 80.3946 -67724.4793 -661.1553 0.0000 0.0000 21852.7369 -27330.6133 308.8121 -49183.3502 -27170.3460 310.4238 -64.5970 -84.9314 311561.5952 2.6986 3.1941 PRESSURE: 44408500 -200.475 67.016 -13.7531 67.016 -235.852 -157.234 -13.7531 -157.234 166.605 GPRESSURE: 44408500 -167.509 39.9929 -68.2367 10.9453 -249.849 -267.862 -17.647 -67.4665 44.8845 PRESSAVG: 44408500 -35.8999 -37.2673 62.9052 -37.2673 -29.004 35.9216 62.9052 35.9216 0.760056 GPRESSAVG: 44408500 -35.8297 -38.2136 64.3705 -37.8745 -28.2083 38.9898 63.2583 33.1592 -0.47322 TIMING: 44408500 CPU: 29092.8, 0.00907597/step Wall: 29092.8, 0.00907597/step, 14.0967 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44408500 1910.4980 10366.5042 6830.2568 95.0416 -67854.4161 -640.3334 0.0000 0.0000 22026.0199 -27266.4289 311.2608 -49292.4488 -27096.1629 309.4018 -89.9076 -124.1576 310145.0558 -21.3813 -21.5037 LDB: ============= START OF LOAD BALANCING ============== 29094.7 LDB: ============== END OF LOAD BALANCING =============== 29094.7 LDB: =============== DONE WITH MIGRATION ================ 29094.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29095.1 LDB: Largest compute 2493 load 0.037471 is 12.4% of average load 0.301777 LDB: Average compute 0.011382 is 3.8% of average load 0.301777 LDB: TIME 29095.1 LOAD: AVG 0.301777 MAX 0.324326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29095.1 LOAD: AVG 0.301777 MAX 0.324326 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29095.1 LOAD: AVG 0.301777 MAX 0.3192 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29095.1 LDB: =============== DONE WITH MIGRATION ================ 29095.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44409000 14.4505 -41.65 -291.027 -41.65 -111.577 138.308 -291.027 138.308 186.421 GPRESSURE: 44409000 12.4288 -39.1381 -237.676 -169.247 -81.5076 85.1222 -258.566 117.299 179.988 PRESSAVG: 44409000 41.1674 10.8919 9.88231 10.8919 -62.5215 -24.5515 9.88231 -24.5515 -2.97614 GPRESSAVG: 44409000 41.5788 10.9709 10.2881 8.49104 -63.9409 -25.229 9.69207 -24.2018 -3.26616 TIMING: 44409000 CPU: 29097.3, 0.00903162/step Wall: 29097.3, 0.00903162/step, 14.0266 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44409000 1835.8353 10284.4135 6892.2569 74.7881 -67946.7211 -495.2527 0.0000 0.0000 21841.6736 -27513.0064 308.6557 -49354.6800 -27344.7631 310.6179 29.7650 36.9699 311270.9696 -8.1101 -8.5428 PRESSURE: 44409500 278.557 -92.5357 296.039 -92.5357 -392.978 -13.9777 296.039 -13.9777 -450.784 GPRESSURE: 44409500 310.599 -18.7376 313.408 29.2896 -263.145 -74.6594 164.798 71.1014 -591.136 PRESSAVG: 44409500 52.9351 9.11474 -13.7098 9.11474 -67.1534 -38.039 -13.7098 -38.039 9.66901 GPRESSAVG: 44409500 50.7434 8.88987 -14.6434 9.96813 -67.0449 -36.7405 -13.1925 -41.5922 8.79926 TIMING: 44409500 CPU: 29101.8, 0.00898509/step Wall: 29101.8, 0.00898509/step, 13.9531 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44409500 1865.2559 10304.7272 6901.3210 95.0199 -67723.7214 -702.1343 0.0000 0.0000 21920.0274 -27339.5044 309.7630 -49259.5317 -27174.8667 308.9553 -188.4017 -181.2274 309866.2668 -1.5164 -2.5008 WRITING COORDINATES TO DCD FILE AT STEP 44410000 WRITING COORDINATES TO RESTART FILE AT STEP 44410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44410000 299.13 84.6635 60.3088 84.6635 -286.595 -515.008 60.3088 -515.008 -265.031 GPRESSURE: 44410000 252.775 124.987 -137.802 123.559 -190.955 -345.284 62.7157 -326.583 -236.127 PRESSAVG: 44410000 59.3657 22.5474 50.6169 22.5474 -12.3016 12.9285 50.6169 12.9285 12.7947 GPRESSAVG: 44410000 60.2663 25.7556 50.7262 19.2102 -12.8221 11.2791 51.2336 13.9861 12.4146 TIMING: 44410000 CPU: 29106.3, 0.00898508/step Wall: 29106.3, 0.00898508/step, 13.9518 hours remaining, 3744.339844 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: 44410000 1804.8777 10235.1846 6936.4176 78.2324 -67283.9064 -881.5167 0.0000 0.0000 21796.0204 -27314.6904 308.0106 -49110.7108 -27145.0058 309.2385 -84.1654 -58.1023 310850.6613 19.9529 19.9529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44410000 LDB: ============= START OF LOAD BALANCING ============== 29109.1 LDB: ============== END OF LOAD BALANCING =============== 29109.1 LDB: =============== DONE WITH MIGRATION ================ 29109.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29109.5 LDB: Largest compute 2543 load 0.036751 is 12.2% of average load 0.301293 LDB: Average compute 0.011381 is 3.8% of average load 0.301293 LDB: TIME 29109.5 LOAD: AVG 0.301293 MAX 0.321062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29109.5 LOAD: AVG 0.301293 MAX 0.321062 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29109.5 LOAD: AVG 0.301293 MAX 0.319103 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29109.5 LDB: =============== DONE WITH MIGRATION ================ 29109.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44410500 -102.519 -228.797 92.0573 -228.797 131.259 -110.178 92.0573 -110.178 163.604 GPRESSURE: 44410500 -93.6837 -151.329 129.403 -220.365 163.285 34.191 95.0412 -37.495 245.25 PRESSAVG: 44410500 18.2112 2.37205 -29.4624 2.37205 45.1738 -31.3024 -29.4624 -31.3024 23.6187 GPRESSAVG: 44410500 17.8551 4.38531 -28.398 3.12068 43.5635 -31.0364 -28.9412 -31.4774 24.2453 TIMING: 44410500 CPU: 29110.8, 0.00904225/step Wall: 29110.8, 0.00904225/step, 14.0394 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44410500 1922.2826 10370.7544 6874.1161 81.3903 -67419.7253 -726.9164 0.0000 0.0000 21903.6776 -26994.4207 309.5319 -48898.0982 -26827.4813 310.3072 64.1146 104.9504 310765.1903 29.0012 28.5546 PRESSURE: 44411000 389.989 357.504 136.576 357.504 211.1 106.729 136.576 106.729 597.377 GPRESSURE: 44411000 581.666 324.937 294.707 274.114 40.9141 114.134 118.332 -1.74776 659.164 PRESSAVG: 44411000 39.614 6.40702 14.1733 6.40702 -39.2007 14.1185 14.1733 14.1185 -11.5343 GPRESSAVG: 44411000 40.4289 7.2119 14.9303 3.83472 -39.8173 15.1545 14.1535 13.6699 -11.1832 TIMING: 44411000 CPU: 29115.2, 0.00893801/step Wall: 29115.2, 0.00893801/step, 13.8763 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44411000 1864.9074 10343.2595 6868.3919 88.7002 -67708.1038 -619.3828 0.0000 0.0000 21898.6496 -27263.5780 309.4609 -49162.2276 -27108.9558 310.6561 399.4886 427.2482 310977.5021 -3.7070 -3.5239 PRESSURE: 44411500 133.115 -45.1227 46.901 -45.1227 -365.259 816.165 46.901 816.165 202.102 GPRESSURE: 44411500 153.926 13.363 103.696 -9.08322 -272.565 817.706 -185.105 656.544 114.955 PRESSAVG: 44411500 76.8043 -6.60881 17.6354 -6.60881 -11.7455 44.8697 17.6354 44.8697 0.46762 GPRESSAVG: 44411500 74.8159 -6.27211 17.2147 -7.13072 -11.3959 42.9404 16.7519 43.053 0.0759395 TIMING: 44411500 CPU: 29119.7, 0.00899629/step Wall: 29119.7, 0.00899629/step, 13.9655 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44411500 1834.5900 10337.8694 6813.0233 78.0539 -67652.3582 -660.7610 0.0000 0.0000 21850.4386 -27399.1441 308.7796 -49249.5826 -27228.1407 309.1372 -10.0139 -1.2281 311397.2008 21.8421 21.1653 LDB: ============= START OF LOAD BALANCING ============== 29123.5 LDB: ============== END OF LOAD BALANCING =============== 29123.5 LDB: =============== DONE WITH MIGRATION ================ 29123.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29123.9 LDB: Largest compute 280 load 0.036597 is 12.1% of average load 0.302252 LDB: Average compute 0.011405 is 3.8% of average load 0.302252 LDB: TIME 29123.9 LOAD: AVG 0.302252 MAX 0.335441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29123.9 LOAD: AVG 0.302252 MAX 0.335441 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29123.9 LOAD: AVG 0.302252 MAX 0.319956 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29123.9 LDB: =============== DONE WITH MIGRATION ================ 29123.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44412000 -224.464 -151.442 67.4035 -151.442 523.868 -474.989 67.4035 -474.989 256.857 GPRESSURE: 44412000 -113.267 -203.916 -42.252 -128.534 628.536 -442.097 35.9746 -518.55 152.757 PRESSAVG: 44412000 32.3738 -29.8883 39.7259 -29.8883 11.8252 13.9624 39.7259 13.9624 6.63459 GPRESSAVG: 44412000 32.0916 -31.0583 38.4021 -28.5384 11.4376 12.7038 41.7484 14.4428 6.42729 TIMING: 44412000 CPU: 29124.2, 0.00900957/step Wall: 29124.2, 0.00900957/step, 13.9849 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44412000 1817.7029 10318.6695 6827.9767 88.4094 -67537.4076 -707.4445 0.0000 0.0000 22128.7322 -27063.3616 312.7123 -49192.0937 -26886.2053 309.9482 185.4204 222.6753 310308.7675 16.9445 16.6521 PRESSURE: 44412500 -564.717 -31.4668 441.415 -31.4668 -377.109 -127.413 441.415 -127.413 -189.247 GPRESSURE: 44412500 -380.818 28.9893 357.004 47.3452 -303.685 -144.255 337.493 -100.444 -372.694 PRESSAVG: 44412500 27.0021 -37.8786 64.886 -37.8786 -13.7703 -13.8899 64.886 -13.8899 0.523223 GPRESSAVG: 44412500 26.2323 -38.0837 63.4027 -38.5363 -14.0677 -13.9641 64.1932 -14.1574 0.660321 TIMING: 44412500 CPU: 29128.7, 0.00897735/step Wall: 29128.7, 0.00897735/step, 13.9336 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44412500 1889.4574 10431.3171 6863.3568 89.9030 -67589.2650 -695.5492 0.0000 0.0000 21898.4345 -27112.3454 309.4578 -49010.7799 -26944.6497 310.7290 -377.0245 -352.3990 310896.9594 4.5850 4.2750 PRESSURE: 44413000 712.296 235.418 -37.7122 235.418 544.034 74.1224 -37.7122 74.1224 -83.7833 GPRESSURE: 44413000 597.63 60.7242 -50.5777 105.475 670.36 67.6096 76.5179 98.1479 -22.8938 PRESSAVG: 44413000 57.7833 -55.8648 100.689 -55.8648 2.20362 -20.6448 100.689 -20.6448 -13.7291 GPRESSAVG: 44413000 57.3108 -55.9656 102.161 -54.8023 2.37101 -20.5942 100.965 -19.8281 -13.3191 TIMING: 44413000 CPU: 29133.2, 0.00891063/step Wall: 29133.2, 0.00891063/step, 13.8288 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44413000 1844.2831 10377.6139 6901.8875 77.7088 -67993.0879 -438.4780 0.0000 0.0000 21917.6909 -27312.3817 309.7300 -49230.0726 -27134.4831 310.3866 390.8489 415.0321 310732.6100 15.4193 15.4542 LDB: ============= START OF LOAD BALANCING ============== 29137.8 LDB: ============== END OF LOAD BALANCING =============== 29137.8 LDB: =============== DONE WITH MIGRATION ================ 29137.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29138.2 LDB: Largest compute 280 load 0.040797 is 13.5% of average load 0.301129 LDB: Average compute 0.011385 is 3.8% of average load 0.301129 LDB: TIME 29138.2 LOAD: AVG 0.301129 MAX 0.332386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29138.2 LOAD: AVG 0.301129 MAX 0.332386 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29138.2 LOAD: AVG 0.301129 MAX 0.318733 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29138.2 LDB: =============== DONE WITH MIGRATION ================ 29138.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44413500 -52.8349 -82.8432 268.933 -82.8432 -394.442 86.2878 268.933 86.2878 -136.942 GPRESSURE: 44413500 -34.5547 4.05615 282.435 100.228 -283.057 6.59869 416.589 -231.242 -213.856 PRESSAVG: 44413500 -31.3449 -52.7519 22.439 -52.7519 41.0038 11.0268 22.439 11.0268 -17.0401 GPRESSAVG: 44413500 -30.1907 -50.3109 20.2252 -52.9064 41.4277 10.8583 22.4897 12.0759 -17.1923 TIMING: 44413500 CPU: 29137.7, 0.00897194/step Wall: 29137.7, 0.00897194/step, 13.9227 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44413500 1874.4567 10227.4390 6854.3077 75.1924 -67752.3648 -672.7434 0.0000 0.0000 21955.0937 -27438.6187 310.2585 -49393.7124 -27259.3635 309.5704 -194.7395 -177.1559 310774.1119 -2.4604 -1.9851 PRESSURE: 44414000 -122.885 -286.698 -213.121 -286.698 117.766 353.108 -213.121 353.108 497.52 GPRESSURE: 44414000 27.2314 -221.436 34.7876 -240.699 55.9594 444.208 -435.806 176.059 450.746 PRESSAVG: 44414000 41.3647 -49.4801 51.6168 -49.4801 4.88408 -21.489 51.6168 -21.489 -15.5909 GPRESSAVG: 44414000 42.2871 -49.1325 51.9126 -49.9318 4.56482 -19.4485 50.6488 -21.6001 -16.3561 TIMING: 44414000 CPU: 29142.2, 0.00894955/step Wall: 29142.2, 0.00894955/step, 13.8867 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44414000 1881.0491 10373.2645 6815.1465 82.5954 -67817.0890 -593.1651 0.0000 0.0000 21770.5845 -27487.6141 307.6511 -49258.1986 -27322.8398 309.3535 164.1337 177.9788 309143.1277 10.2193 10.1653 PRESSURE: 44414500 -423.906 -119.356 -493.391 -119.356 -241.319 53.7793 -493.391 53.7793 223.405 GPRESSURE: 44414500 -334.92 -120.648 -444.331 -189.297 -185.28 -76.1196 -606.129 181.047 116.431 PRESSAVG: 44414500 47.2955 31.9013 37.9174 31.9013 -56.6336 -0.508614 37.9174 -0.508614 5.85237 GPRESSAVG: 44414500 45.253 34.3286 38.068 32.2333 -55.221 -1.09389 38.6127 0.493856 5.10231 TIMING: 44414500 CPU: 29146.6, 0.00891356/step Wall: 29146.6, 0.00891356/step, 13.8296 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44414500 1901.4299 10375.6403 6782.5398 87.5128 -67604.1870 -713.8134 0.0000 0.0000 21991.8191 -27179.0586 310.7775 -49170.8777 -27009.4653 309.3335 -147.2730 -134.5896 311611.5209 -1.1619 -1.6219 LDB: ============= START OF LOAD BALANCING ============== 29152.1 LDB: ============== END OF LOAD BALANCING =============== 29152.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29152.1 LDB: ============= START OF LOAD BALANCING ============== 29152.5 LDB: Largest compute 280 load 0.039363 is 13.1% of average load 0.300422 LDB: Average compute 0.011337 is 3.8% of average load 0.300422 LDB: TIME 29152.5 LOAD: AVG 0.300422 MAX 0.333703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29152.5 LOAD: AVG 0.300422 MAX 0.333703 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29152.5 LOAD: AVG 0.300422 MAX 0.317916 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29152.5 LDB: =============== DONE WITH MIGRATION ================ 29152.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44415000 WRITING COORDINATES TO RESTART FILE AT STEP 44415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44415000 39.8666 -322.236 437.648 -322.236 -1010.69 128.205 437.648 128.205 -60.826 GPRESSURE: 44415000 -170.999 -228.503 465.132 -373.732 -825.117 161.978 433.774 231.4 70.1495 PRESSAVG: 44415000 -41.4465 -24.0791 2.74858 -24.0791 -18.2737 -5.00762 2.74858 -5.00762 10.3186 GPRESSAVG: 44415000 -39.8945 -22.552 3.844 -24.0609 -16.9929 -3.19263 1.07677 -5.37752 11.3699 TIMING: 44415000 CPU: 29151.1, 0.00901311/step Wall: 29151.1, 0.00901311/step, 13.9828 hours remaining, 3744.339844 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: 44415000 1908.6323 10441.4930 6890.7308 83.0750 -67645.9268 -709.0080 0.0000 0.0000 21773.8412 -27257.1624 307.6971 -49031.0036 -27080.9788 310.1938 -343.8824 -308.6554 311422.0704 -16.4672 -15.1725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44415000 PRESSURE: 44415500 273.145 -76.628 -30.4399 -76.628 -88.7867 -109.607 -30.4399 -109.607 -423.878 GPRESSURE: 44415500 282.359 -212.164 -104.882 -61.5324 -81.8057 24.6659 164.921 -77.0262 -347.033 PRESSAVG: 44415500 75.8969 -36.7693 -43.8185 -36.7693 -29.7558 -9.41521 -43.8185 -9.41521 -3.0335 GPRESSAVG: 44415500 76.8317 -35.1798 -45.0904 -38.2877 -28.8304 -8.91969 -41.8738 -8.54387 -3.0073 TIMING: 44415500 CPU: 29155.6, 0.0089686/step Wall: 29155.6, 0.0089686/step, 13.9125 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44415500 1870.5165 10404.9847 6867.5243 97.3398 -67894.5448 -558.7502 0.0000 0.0000 21851.6214 -27361.3084 308.7963 -49212.9298 -27199.6012 308.7269 -79.8399 -48.8269 310782.7997 14.3692 14.9980 PRESSURE: 44416000 -426.201 150.278 -44.2299 150.278 -427.036 -71.196 -44.2299 -71.196 18.6332 GPRESSURE: 44416000 -186.183 166.396 -128.462 54.1119 -427.265 -183.447 -190.071 -90.0855 -170.731 PRESSAVG: 44416000 19.4704 -32.6136 53.3451 -32.6136 -32.0986 1.96059 53.3451 1.96059 -12.7355 GPRESSAVG: 44416000 19.8212 -34.3576 54.9375 -31.6461 -32.0515 1.35776 53.0913 1.56942 -12.9857 TIMING: 44416000 CPU: 29160.1, 0.00897895/step Wall: 29160.1, 0.00897895/step, 13.9274 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44416000 1853.2226 10364.8688 6870.3221 86.0339 -67548.2739 -899.9852 0.0000 0.0000 22182.1594 -27091.6524 313.4673 -49273.8117 -26919.9356 310.6671 -278.2012 -261.3928 310386.1013 -8.4545 -8.4053 PRESSURE: 44416500 78.5351 132.226 -138.786 132.226 19.3125 127.222 -138.786 127.222 304.043 GPRESSURE: 44416500 90.7775 136.503 -275.867 95.1426 74.6205 40.8514 27.957 121.059 288.518 PRESSAVG: 44416500 -20.0397 -51.1045 -7.40167 -51.1045 29.3253 8.91257 -7.40167 8.91257 -1.13715 GPRESSAVG: 44416500 -20.0025 -52.5653 -9.0477 -51.4887 29.7755 9.63144 -4.39409 6.86129 -3.32402 TIMING: 44416500 CPU: 29164.6, 0.00893928/step Wall: 29164.6, 0.00893928/step, 13.8646 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44416500 1869.2682 10445.2536 6879.6550 79.5972 -67861.0061 -660.0845 0.0000 0.0000 22129.4137 -27117.9028 312.7219 -49247.3165 -26938.1795 312.0073 133.9634 151.3054 309900.6063 2.7161 2.1497 LDB: ============= START OF LOAD BALANCING ============== 29166.5 LDB: ============== END OF LOAD BALANCING =============== 29166.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29166.5 LDB: ============= START OF LOAD BALANCING ============== 29166.9 LDB: Largest compute 123 load 0.037507 is 12.4% of average load 0.301553 LDB: Average compute 0.011390 is 3.8% of average load 0.301553 LDB: TIME 29166.9 LOAD: AVG 0.301553 MAX 0.328394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29166.9 LOAD: AVG 0.301553 MAX 0.328394 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29166.9 LOAD: AVG 0.301553 MAX 0.319522 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29166.9 LDB: =============== DONE WITH MIGRATION ================ 29166.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44417000 33.219 -14.9965 89.8107 -14.9965 -280.252 301.904 89.8107 301.904 -40.3146 GPRESSURE: 44417000 180.824 -154.117 -144.069 -195.132 -225.319 346.339 -216.775 156.109 -172.375 PRESSAVG: 44417000 27.187 -29.1583 5.07576 -29.1583 -53.7005 -17.1034 5.07576 -17.1034 -8.32222 GPRESSAVG: 44417000 27.6873 -28.2119 3.98079 -30.2462 -54.6679 -18.3551 4.92166 -17.6309 -8.93083 TIMING: 44417000 CPU: 29169, 0.00896131/step Wall: 29169, 0.00896131/step, 13.8975 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44417000 1949.2586 10477.7112 6848.6800 86.4761 -67971.5408 -600.8413 0.0000 0.0000 22180.7551 -27029.5009 313.4475 -49210.2561 -26855.4743 311.2082 -95.7825 -72.2902 310720.5449 -11.6119 -11.9705 PRESSURE: 44417500 -20.245 -116.997 64.9198 -116.997 -313.054 60.1598 64.9198 60.1598 99.3445 GPRESSURE: 44417500 -94.3456 -366.773 78.2887 6.57001 -181.617 -3.78516 116.499 -1.26218 71.5379 PRESSAVG: 44417500 34.1862 20.0888 -21.714 20.0888 -51.5928 41.4011 -21.714 41.4011 1.48421 GPRESSAVG: 44417500 34.0729 20.9728 -19.8846 20.963 -53.0897 42.2004 -20.4288 43.3793 2.02743 TIMING: 44417500 CPU: 29173.5, 0.00892265/step Wall: 29173.5, 0.00892265/step, 13.8363 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44417500 1918.1585 10320.0148 6856.5021 78.3236 -67620.4019 -601.9242 0.0000 0.0000 21884.8827 -27164.4443 309.2663 -49049.3270 -26998.7299 311.1635 -77.9847 -68.1417 310656.7524 -5.3075 -5.6631 PRESSURE: 44418000 229.486 -19.6012 -52.4112 -19.6012 575.197 115.204 -52.4112 115.204 21.8413 GPRESSURE: 44418000 242.941 206.982 -65.8424 223.342 494.469 169.205 -22.7507 168.149 119.797 PRESSAVG: 44418000 41.3872 -7.33277 -24.0833 -7.33277 23.3672 21.1979 -24.0833 21.1979 -13.5107 GPRESSAVG: 44418000 41.1919 -6.36654 -23.007 -6.2791 23.699 21.1573 -23.0802 21.2186 -14.0306 TIMING: 44418000 CPU: 29178, 0.00891269/step Wall: 29178, 0.00891269/step, 13.8196 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44418000 1924.4065 10490.2443 6880.2097 95.2100 -67592.2945 -754.2268 0.0000 0.0000 21961.1767 -26995.2742 310.3445 -48956.4508 -26821.6868 312.0050 275.5080 285.7358 310162.0942 17.0812 16.9534 LDB: ============= START OF LOAD BALANCING ============== 29180.8 LDB: ============== END OF LOAD BALANCING =============== 29180.8 LDB: =============== DONE WITH MIGRATION ================ 29180.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29181.2 LDB: Largest compute 280 load 0.039881 is 13.2% of average load 0.302094 LDB: Average compute 0.011411 is 3.8% of average load 0.302094 LDB: TIME 29181.2 LOAD: AVG 0.302094 MAX 0.32667 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29181.2 LOAD: AVG 0.302094 MAX 0.32667 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29181.2 LOAD: AVG 0.302094 MAX 0.319433 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29181.2 LDB: =============== DONE WITH MIGRATION ================ 29181.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44418500 693.556 436.26 -12.4901 436.26 -290.101 343.738 -12.4901 343.738 -259.158 GPRESSURE: 44418500 632.3 265.186 -108.429 236.725 -87.6454 506.807 -15.2553 281.541 -336.965 PRESSAVG: 44418500 37.946 -6.68795 13.168 -6.68795 12.7845 44.0086 13.168 44.0086 5.67926 GPRESSAVG: 44418500 36.1474 -6.76347 13.0367 -9.44226 13.6154 42.2811 13.0388 44.2245 5.30641 TIMING: 44418500 CPU: 29182.5, 0.0090269/step Wall: 29182.5, 0.0090269/step, 13.9955 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44418500 1843.6020 10512.1913 6926.0979 77.6822 -67583.2141 -767.4533 0.0000 0.0000 21867.4678 -27123.6261 309.0202 -48991.0939 -26951.4952 311.9794 48.0991 69.2297 309569.5461 18.8033 18.3564 PRESSURE: 44419000 -40.4338 -327.501 10.6676 -327.501 556.97 -259.408 10.6676 -259.408 -758.943 GPRESSURE: 44419000 -54.2574 -116.525 -91.7041 -390.602 575.699 -196.921 -51.1036 -138.051 -732.138 PRESSAVG: 44419000 -0.513666 33.1348 12.0992 33.1348 -6.10805 41.1799 12.0992 41.1799 -29.8423 GPRESSAVG: 44419000 -1.75722 32.9871 13.5716 33.7247 -6.41734 41.2202 11.6688 40.1665 -31.1552 TIMING: 44419000 CPU: 29187, 0.00900502/step Wall: 29187, 0.00900502/step, 13.9603 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44419000 1856.6721 10361.7256 6806.0294 87.2572 -67837.0404 -691.3261 0.0000 0.0000 21956.5266 -27460.1556 310.2788 -49416.6823 -27280.9417 310.4103 -80.8023 -70.2321 310785.2008 -12.1547 -13.1099 PRESSURE: 44419500 -141.518 36.267 306.798 36.267 63.5817 194.189 306.798 194.189 125.931 GPRESSURE: 44419500 -263.116 5.85017 190.084 0.737883 117.916 13.6018 109.679 155.565 258.681 PRESSAVG: 44419500 8.70877 25.3037 5.057 25.3037 34.8854 -14.1325 5.057 -14.1325 5.70039 GPRESSAVG: 44419500 9.50413 24.0325 4.29571 25.436 31.5078 -14.2338 5.6807 -13.2418 7.17493 TIMING: 44419500 CPU: 29191.5, 0.00897947/step Wall: 29191.5, 0.00897947/step, 13.9194 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44419500 1890.3190 10387.9539 6842.3885 79.5977 -67845.8471 -594.3696 0.0000 0.0000 21994.1117 -27245.8459 310.8099 -49239.9576 -27069.2922 311.0802 15.9982 37.8271 309593.2350 16.4315 16.0623 LDB: ============= START OF LOAD BALANCING ============== 29195.2 LDB: ============== END OF LOAD BALANCING =============== 29195.2 LDB: =============== DONE WITH MIGRATION ================ 29195.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29195.6 LDB: Largest compute 280 load 0.040268 is 13.3% of average load 0.302528 LDB: Average compute 0.011442 is 3.8% of average load 0.302528 LDB: TIME 29195.6 LOAD: AVG 0.302528 MAX 0.329983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29195.6 LOAD: AVG 0.302528 MAX 0.329983 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29195.6 LOAD: AVG 0.302528 MAX 0.32062 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29195.6 LDB: =============== DONE WITH MIGRATION ================ 29195.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44420000 WRITING COORDINATES TO RESTART FILE AT STEP 44420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44420000 -135.149 -67.1066 166.67 -67.1066 368.407 75.5912 166.67 75.5912 148.751 GPRESSURE: 44420000 -67.3284 1.30466 54.0278 -92.3144 336.281 102.584 66.1155 23.7728 199.079 PRESSAVG: 44420000 32.3998 14.6549 36.6716 14.6549 48.5631 55.8349 36.6716 55.8349 17.9299 GPRESSAVG: 44420000 31.0491 13.6427 36.1892 13.9173 48.7483 56.1507 35.1695 56.2086 16.6961 TIMING: 44420000 CPU: 29196, 0.00900096/step Wall: 29196, 0.00900096/step, 13.9515 hours remaining, 3744.339844 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: 44420000 1835.6606 10437.3864 6836.5005 79.6188 -67737.8756 -622.0504 0.0000 0.0000 21943.5152 -27227.2444 310.0949 -49170.7596 -27047.7072 309.9259 127.3361 156.0104 310496.5368 32.9643 32.1645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44420000 PRESSURE: 44420500 -150.916 -190.774 186.058 -190.774 219.971 197.753 186.058 197.753 19.1513 GPRESSURE: 44420500 72.6963 -191.22 180.37 3.83058 121.723 233.813 99.948 141.527 63.9347 PRESSAVG: 44420500 7.71536 23.6606 -14.5718 23.6606 55.0515 106.604 -14.5718 106.604 -37.2703 GPRESSAVG: 44420500 7.73275 21.6365 -14.286 26.2228 55.1311 107.247 -14.1691 108.038 -35.8814 TIMING: 44420500 CPU: 29200.5, 0.00897395/step Wall: 29200.5, 0.00897395/step, 13.9084 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44420500 1854.3752 10402.1735 6820.4194 92.1344 -67668.9144 -611.6408 0.0000 0.0000 21895.3591 -27216.0936 309.4144 -49111.4527 -27038.2778 311.7970 29.4021 86.1178 310447.6805 8.4989 8.9942 PRESSURE: 44421000 -31.9769 -116.579 226.848 -116.579 -29.7049 -88.1498 226.848 -88.1498 253.023 GPRESSURE: 44421000 91.1592 -228.384 -12.0824 26.2502 -23.2355 -81.2733 252.67 -182.93 110.833 PRESSAVG: 44421000 26.3925 -89.0713 -32.0833 -89.0713 -18.5336 1.84017 -32.0833 1.84017 11.2697 GPRESSAVG: 44421000 27.3547 -87.2299 -32.589 -88.7484 -16.4121 2.73642 -32.7382 1.15333 9.47374 TIMING: 44421000 CPU: 29204.9, 0.00892698/step Wall: 29204.9, 0.00892698/step, 13.8343 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44421000 1884.9642 10486.2901 6880.2787 87.2502 -67951.9922 -523.6450 0.0000 0.0000 21931.5472 -27205.3067 309.9258 -49136.8539 -27028.5266 310.8416 63.7804 59.5855 310958.0695 6.3762 6.8054 LDB: ============= START OF LOAD BALANCING ============== 29209.5 LDB: ============== END OF LOAD BALANCING =============== 29209.5 LDB: =============== DONE WITH MIGRATION ================ 29209.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29209.9 LDB: Largest compute 280 load 0.038963 is 12.9% of average load 0.302982 LDB: Average compute 0.011397 is 3.8% of average load 0.302982 LDB: TIME 29209.9 LOAD: AVG 0.302982 MAX 0.330192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29209.9 LOAD: AVG 0.302982 MAX 0.330192 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29209.9 LOAD: AVG 0.302982 MAX 0.321104 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29209.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29209.9 PRESSURE: 44421500 -3.3925 15.7719 -248.146 15.7719 185.938 -140.827 -248.146 -140.827 -529.796 GPRESSURE: 44421500 58.1916 21.5293 -250.818 -125.733 271.059 -50.4134 -60.9893 -143.657 -588.97 PRESSAVG: 44421500 85.5194 -13.4443 -29.3547 -13.4443 1.07145 -17.2913 -29.3547 -17.2913 11.6941 GPRESSAVG: 44421500 87.0075 -15.4715 -30.4571 -13.3446 1.11616 -17.8852 -26.3943 -17.6602 10.8996 TIMING: 44421500 CPU: 29209.4, 0.00899776/step Wall: 29209.4, 0.00899776/step, 13.9428 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44421500 1942.2257 10362.6127 6869.7202 76.9496 -67863.1868 -612.9825 0.0000 0.0000 22004.0165 -27220.6444 310.9499 -49224.6610 -27053.1260 310.6995 -115.7503 -86.5730 310955.7137 32.7616 33.0077 PRESSURE: 44422000 694.219 -31.9781 44.2578 -31.9781 142.283 -33.7461 44.2578 -33.7461 25.302 GPRESSURE: 44422000 495.988 271.266 339.626 -71.6386 220.848 26.3992 11.2003 64.1924 184.468 PRESSAVG: 44422000 -32.6128 8.38487 -8.46684 8.38487 47.3798 -19.6767 -8.46684 -19.6767 -4.39423 GPRESSAVG: 44422000 -31.4247 7.74782 -9.87211 8.84472 48.4046 -17.8609 -9.82347 -21.1855 -4.768 TIMING: 44422000 CPU: 29213.9, 0.00895871/step Wall: 29213.9, 0.00895871/step, 13.881 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44422000 1900.8196 10457.0450 6841.5721 87.1087 -67762.9160 -729.0711 0.0000 0.0000 21885.4863 -27319.9555 309.2749 -49205.4418 -27161.7119 309.5687 287.2678 300.4347 309739.9474 3.4576 4.0706 PRESSURE: 44422500 -164.154 7.10937 273.381 7.10937 189.938 247.32 273.381 247.32 443.711 GPRESSURE: 44422500 -210.431 228.536 250.03 130.588 308.364 199.391 256.249 211.463 442.611 PRESSAVG: 44422500 -63.7122 3.02334 13.8488 3.02334 51.3782 25.157 13.8488 25.157 36.7493 GPRESSAVG: 44422500 -62.3671 4.96216 11.0923 4.00691 51.5351 25.4531 13.4725 25.7204 36.1751 TIMING: 44422500 CPU: 29218.4, 0.00896758/step Wall: 29218.4, 0.00896758/step, 13.8935 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44422500 1852.0740 10433.0383 6893.5466 90.3119 -67622.4667 -701.0509 0.0000 0.0000 21978.4063 -27076.1406 310.5880 -49054.5468 -26905.3285 310.2741 156.4983 180.1815 310050.6929 8.1385 8.4477 LDB: ============= START OF LOAD BALANCING ============== 29223.9 LDB: ============== END OF LOAD BALANCING =============== 29223.9 LDB: =============== DONE WITH MIGRATION ================ 29223.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29224.2 LDB: Largest compute 116 load 0.040526 is 13.5% of average load 0.300590 LDB: Average compute 0.011370 is 3.8% of average load 0.300590 LDB: TIME 29224.3 LOAD: AVG 0.30059 MAX 0.327861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29224.3 LOAD: AVG 0.30059 MAX 0.327861 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29224.3 LOAD: AVG 0.30059 MAX 0.318186 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29224.3 LDB: =============== DONE WITH MIGRATION ================ 29224.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44423000 -388.402 176.988 242.678 176.988 -420.277 -311.427 242.678 -311.427 -627.059 GPRESSURE: 44423000 -387.39 368.84 188.855 27.2194 -389.409 -271.892 462.041 -162.768 -575.034 PRESSAVG: 44423000 24.1933 3.45081 46.5261 3.45081 -19.5124 -23.1602 46.5261 -23.1602 -12.2926 GPRESSAVG: 44423000 24.9402 2.00779 44.2536 3.68099 -20.0818 -23.3163 47.4807 -21.695 -11.4218 TIMING: 44423000 CPU: 29222.8, 0.00894042/step Wall: 29222.8, 0.00894042/step, 13.8502 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44423000 1845.3744 10167.9114 6858.6533 87.6619 -67872.8235 -462.4283 0.0000 0.0000 21865.0669 -27510.5839 308.9863 -49375.6508 -27342.5203 309.0293 -478.5795 -450.6107 311784.7407 -2.5372 -2.1878 PRESSURE: 44423500 302.36 153.339 -24.3147 153.339 -424.578 163.784 -24.3147 163.784 417.814 GPRESSURE: 44423500 336.26 295.407 119.533 123.817 -422.646 74.9068 8.46189 148.718 396.382 PRESSAVG: 44423500 -48.7593 -21.1018 23.2758 -21.1018 65.3445 8.61179 23.2758 8.61179 -10.0888 GPRESSAVG: 44423500 -49.1075 -23.2256 23.4912 -19.4341 65.5095 6.62178 21.3643 7.51711 -11.5602 TIMING: 44423500 CPU: 29227.3, 0.00890644/step Wall: 29227.3, 0.00890644/step, 13.7963 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44423500 1877.5164 10188.0882 6877.8198 81.0276 -67776.0988 -605.7217 0.0000 0.0000 21812.5383 -27544.8302 308.2440 -49357.3685 -27368.3656 308.6373 98.5319 103.3321 311180.8449 2.1655 1.6139 PRESSURE: 44424000 -124.145 51.3293 -582.898 51.3293 -92.4789 104.158 -582.898 104.158 -317.604 GPRESSURE: 44424000 -198.717 -185.385 -662.813 52.2739 -58.1928 127.206 -618.675 269.133 -242.23 PRESSAVG: 44424000 -47.2584 -14.0799 -44.3966 -14.0799 9.66344 33.4641 -44.3966 33.4641 30.5286 GPRESSAVG: 44424000 -48.6691 -14.0805 -46.4179 -17.0644 11.1649 33.4148 -44.8487 30.9213 28.8087 TIMING: 44424000 CPU: 29231.8, 0.00892452/step Wall: 29231.8, 0.00892452/step, 13.8231 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44424000 1890.3905 10268.7237 6847.9985 82.4002 -67553.3588 -708.0607 0.0000 0.0000 22133.2673 -27038.6392 312.7764 -49171.9065 -26861.7287 310.0261 -178.0759 -166.3798 311720.3105 -2.3554 -2.8985 PRESSURE: 44424500 20.1382 -29.6325 -312.391 -29.6325 -340.446 -76.2172 -312.391 -76.2172 165.358 GPRESSURE: 44424500 259.053 -28.8365 -365.169 -31.09 -333.595 16.025 -356.63 -140.037 22.3207 PRESSAVG: 44424500 -25.1684 -20.6496 -50.2595 -20.6496 67.8492 30.8638 -50.2595 30.8638 -27.4626 GPRESSAVG: 44424500 -22.0955 -19.3955 -48.5716 -18.7379 64.9816 32.0172 -49.3616 30.251 -27.1638 TIMING: 44424500 CPU: 29236.3, 0.00898301/step Wall: 29236.3, 0.00898301/step, 13.9124 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44424500 1863.3542 10367.5071 6927.7294 87.2561 -67811.7575 -567.9749 0.0000 0.0000 21826.3068 -27307.5788 308.4386 -49133.8856 -27139.4972 310.1877 -51.6500 -17.4073 310041.0182 5.0727 5.2408 LDB: ============= START OF LOAD BALANCING ============== 29238.2 LDB: ============== END OF LOAD BALANCING =============== 29238.2 LDB: =============== DONE WITH MIGRATION ================ 29238.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29238.6 LDB: Largest compute 280 load 0.039449 is 13.1% of average load 0.301553 LDB: Average compute 0.011380 is 3.8% of average load 0.301553 LDB: TIME 29238.6 LOAD: AVG 0.301553 MAX 0.325807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29238.6 LOAD: AVG 0.301553 MAX 0.325807 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29238.6 LOAD: AVG 0.301553 MAX 0.318853 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29238.6 LDB: =============== DONE WITH MIGRATION ================ 29238.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44425000 WRITING COORDINATES TO RESTART FILE AT STEP 44425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44425000 -425.489 68.0363 30.2504 68.0363 -333.674 106.612 30.2504 106.612 -334.179 GPRESSURE: 44425000 -455.975 86.5341 263.066 -47.1867 -173.184 -21.7908 -10.7259 156.616 -433.762 PRESSAVG: 44425000 -68.8416 -7.0046 -76.6319 -7.0046 84.1682 29.3806 -76.6319 29.3806 15.5145 GPRESSAVG: 44425000 -72.3955 -6.62155 -79.8693 -9.24731 86.4588 27.0804 -75.1804 29.0226 16.5486 TIMING: 44425000 CPU: 29240.8, 0.00902434/step Wall: 29240.8, 0.00902434/step, 13.9752 hours remaining, 3744.339844 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: 44425000 1890.4161 10349.7521 6825.5356 76.7164 -68014.3964 -480.7661 0.0000 0.0000 22023.5285 -27329.2138 311.2256 -49352.7423 -27153.8976 309.7293 -364.4472 -354.3067 310721.6389 10.2803 10.2040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44425000 PRESSURE: 44425500 -74.5866 -120.456 -14.7521 -120.456 -62.9104 -78.4006 -14.7521 -78.4006 273.321 GPRESSURE: 44425500 -22.5626 -43.1831 -10.6692 -291.71 -176.244 -7.39263 -145.853 -282.447 331.975 PRESSAVG: 44425500 -18.1547 -56.474 -4.37955 -56.474 70.0539 38.3087 -4.37955 38.3087 -0.152774 GPRESSAVG: 44425500 -15.5044 -53.791 -2.63844 -56.8496 69.1334 40.7811 -4.67159 36.8949 -1.62655 TIMING: 44425500 CPU: 29245.2, 0.00893133/step Wall: 29245.2, 0.00893133/step, 13.8299 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44425500 1833.8955 10406.9067 6885.0144 85.8515 -67774.0238 -639.5270 0.0000 0.0000 21942.7427 -27259.1400 310.0840 -49201.8827 -27104.1790 310.2809 45.2745 44.3897 310215.3479 17.2488 17.3341 PRESSURE: 44426000 874.853 183.593 45.4654 183.593 670.919 -53.0627 45.4654 -53.0627 686.931 GPRESSURE: 44426000 969.437 129.306 23.2155 94.2528 474.554 45.1093 -248.486 -17.1134 754.002 PRESSAVG: 44426000 -50.3997 23.0249 51.2789 23.0249 48.1134 48.3338 51.2789 48.3338 15.8654 GPRESSAVG: 44426000 -50.952 20.9343 51.9759 24.6196 47.7192 47.7366 52.9989 45.6035 18.1447 TIMING: 44426000 CPU: 29249.7, 0.00892862/step Wall: 29249.7, 0.00892862/step, 13.8245 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44426000 1822.0242 10358.4096 6907.1911 82.8247 -67867.7658 -568.5541 0.0000 0.0000 21822.9454 -27442.9249 308.3911 -49265.8703 -27268.2872 309.1614 744.2345 732.6642 309445.4847 4.5264 4.9706 LDB: ============= START OF LOAD BALANCING ============== 29252.5 LDB: ============== END OF LOAD BALANCING =============== 29252.5 LDB: =============== DONE WITH MIGRATION ================ 29252.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29252.9 LDB: Largest compute 116 load 0.039933 is 13.2% of average load 0.301566 LDB: Average compute 0.011388 is 3.8% of average load 0.301566 LDB: TIME 29252.9 LOAD: AVG 0.301566 MAX 0.329833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29252.9 LOAD: AVG 0.301566 MAX 0.329833 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29252.9 LOAD: AVG 0.301566 MAX 0.319119 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29252.9 LDB: =============== DONE WITH MIGRATION ================ 29252.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44426500 96.5875 237.94 -53.4339 237.94 72.1785 22.5596 -53.4339 22.5596 -337.761 GPRESSURE: 44426500 206.758 156.075 74.4828 -22.606 69.5743 104.875 254.437 11.4755 -422.121 PRESSAVG: 44426500 -61.0156 37.9923 21.887 37.9923 75.3848 7.92546 21.887 7.92546 22.6645 GPRESSAVG: 44426500 -62.854 39.4843 20.7517 38.2219 76.8651 8.63893 24.7317 10.0334 22.3743 TIMING: 44426500 CPU: 29254.2, 0.00897815/step Wall: 29254.2, 0.00897815/step, 13.8999 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44426500 1839.8561 10360.7258 6818.1877 68.3780 -67879.8171 -666.7615 0.0000 0.0000 21921.5704 -27537.8606 309.7848 -49459.4310 -27373.2764 308.4665 -56.3318 -48.5963 309863.1935 12.3446 12.1284 PRESSURE: 44427000 -307.106 -280.665 -234.307 -280.665 -348.488 -277.127 -234.307 -277.127 -593.602 GPRESSURE: 44427000 -250.737 -239.02 -169.009 -276.797 -297.182 -157.763 -56.2822 -376.384 -611.497 PRESSAVG: 44427000 -43.3271 26.7126 5.31637 26.7126 28.6311 -7.61347 5.31637 -7.61347 -12.1976 GPRESSAVG: 44427000 -43.2415 26.4831 5.05705 26.0995 29.0482 -7.92688 3.27495 -8.21696 -11.4532 TIMING: 44427000 CPU: 29258.6, 0.00890989/step Wall: 29258.6, 0.00890989/step, 13.793 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44427000 1870.0545 10289.7266 6892.1438 81.9246 -68126.4781 -542.7710 0.0000 0.0000 21993.3144 -27542.0854 310.7986 -49535.3997 -27368.8416 308.5048 -416.3987 -386.4720 309866.8253 -8.9645 -8.5488 PRESSURE: 44427500 145.729 5.68101 81.067 5.68101 813.074 42.1382 81.067 42.1382 -789.801 GPRESSURE: 44427500 234.954 -129.507 64.4333 77.377 726.367 12.164 176.135 -64.5464 -766.916 PRESSAVG: 44427500 -48.9861 87.6147 -64.7552 87.6147 72.3626 -6.17639 -64.7552 -6.17639 -1.68855 GPRESSAVG: 44427500 -48.3315 86.594 -65.3776 87.8247 73.03 -7.20273 -64.6165 -6.20055 -0.882739 TIMING: 44427500 CPU: 29263.1, 0.00894792/step Wall: 29263.1, 0.00894791/step, 13.8506 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44427500 1890.8523 10372.8799 6934.3822 72.0732 -67942.0888 -629.3782 0.0000 0.0000 21755.1249 -27546.1546 307.4327 -49301.2795 -27382.1796 309.0731 56.3340 64.8018 309470.0180 7.2293 7.9386 LDB: ============= START OF LOAD BALANCING ============== 29266.8 LDB: ============== END OF LOAD BALANCING =============== 29266.8 LDB: =============== DONE WITH MIGRATION ================ 29266.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29267.2 LDB: Largest compute 116 load 0.038620 is 12.8% of average load 0.301279 LDB: Average compute 0.011380 is 3.8% of average load 0.301279 LDB: TIME 29267.2 LOAD: AVG 0.301279 MAX 0.324214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29267.2 LOAD: AVG 0.301279 MAX 0.324214 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29267.2 LOAD: AVG 0.301279 MAX 0.318585 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29267.2 LDB: =============== DONE WITH MIGRATION ================ 29267.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44428000 -154.816 -22.0886 -506.134 -22.0886 119.042 -158.121 -506.134 -158.121 -114.139 GPRESSURE: 44428000 -57.8967 -54.2857 -400.892 -101.882 121.206 -67.4053 -628.152 -213.622 -138.341 PRESSAVG: 44428000 45.5628 62.395 7.19002 62.395 -26.6505 -34.8658 7.19002 -34.8658 33.159 GPRESSAVG: 44428000 43.5739 60.9848 6.66769 61.4755 -27.8058 -34.9453 4.79299 -34.575 32.1846 TIMING: 44428000 CPU: 29267.6, 0.00895502/step Wall: 29267.6, 0.00895502/step, 13.8604 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44428000 1930.0403 10206.4015 6854.9067 83.8611 -67735.7766 -720.2496 0.0000 0.0000 21877.8887 -27502.9280 309.1675 -49380.8167 -27331.1748 310.0357 -49.9711 -25.0109 309893.5495 17.3571 15.9842 PRESSURE: 44428500 -116.762 394.314 185.251 394.314 -455.175 112.714 185.251 112.714 -331.863 GPRESSURE: 44428500 -105.745 171.714 -1.61987 209.65 -372.812 277.097 108.622 -15.7905 -345.554 PRESSAVG: 44428500 11.0613 -6.69028 -52.1132 -6.69028 28.2629 28.6702 -52.1132 28.6702 4.70123 GPRESSAVG: 44428500 10.5102 -6.53931 -51.0635 -8.14049 27.6621 27.5175 -51.1519 29.1802 5.82412 TIMING: 44428500 CPU: 29272.1, 0.00894303/step Wall: 29272.1, 0.00894303/step, 13.8406 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44428500 1882.1011 10390.0655 6881.0206 85.9927 -67850.8801 -661.9063 0.0000 0.0000 22047.1299 -27226.4767 311.5591 -49273.6065 -27062.4803 310.3415 -301.2669 -274.7035 310333.0678 14.6752 14.6655 PRESSURE: 44429000 -260.475 -325.53 149.97 -325.53 413.697 273.396 149.97 273.396 11.7804 GPRESSURE: 44429000 -160.129 -145.435 224.225 -259.65 261.12 239.013 105.407 47.2787 150.025 PRESSAVG: 44429000 -33.6722 -34.0415 -25.9291 -34.0415 48.7291 32.4867 -25.9291 32.4867 8.17692 GPRESSAVG: 44429000 -34.0974 -36.1819 -25.4842 -32.2351 47.9049 34.0429 -25.6456 33.4286 9.24895 TIMING: 44429000 CPU: 29276.6, 0.00901953/step Wall: 29276.6, 0.00901953/step, 13.9577 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44429000 1862.6216 10265.8249 6857.8498 98.7526 -67572.2347 -607.5853 0.0000 0.0000 21775.7685 -27319.0026 307.7244 -49094.7711 -27151.1317 310.4957 55.0009 83.6721 310630.5399 7.7446 7.6855 LDB: ============= START OF LOAD BALANCING ============== 29281.2 LDB: ============== END OF LOAD BALANCING =============== 29281.2 LDB: =============== DONE WITH MIGRATION ================ 29281.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29281.6 LDB: Largest compute 116 load 0.038022 is 12.6% of average load 0.301454 LDB: Average compute 0.011375 is 3.8% of average load 0.301454 LDB: TIME 29281.6 LOAD: AVG 0.301454 MAX 0.328786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29281.6 LOAD: AVG 0.301454 MAX 0.328786 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29281.6 LOAD: AVG 0.301454 MAX 0.318035 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29281.6 LDB: =============== DONE WITH MIGRATION ================ 29281.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44429500 -63.7856 367.89 314.752 367.89 -139.264 -175.985 314.752 -175.985 -336.787 GPRESSURE: 44429500 -147.245 287.933 337.693 478.89 -75.8435 -123.413 166.211 -279.066 -326.197 PRESSAVG: 44429500 41.9589 39.5623 -22.1778 39.5623 -11.2446 9.34138 -22.1778 9.34138 25.8411 GPRESSAVG: 44429500 40.2889 42.3882 -23.0612 38.5609 -9.2704 11.1935 -23.9404 9.66231 24.0668 TIMING: 44429500 CPU: 29281.1, 0.00899776/step Wall: 29281.1, 0.00899776/step, 13.9228 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44429500 1815.4117 10396.7605 6850.7589 85.6029 -67786.7297 -606.3448 0.0000 0.0000 22044.1994 -27200.3412 311.5177 -49244.5406 -27021.4271 310.1075 -179.9453 -183.0952 310979.4296 18.8518 18.3618 WRITING COORDINATES TO DCD FILE AT STEP 44430000 WRITING COORDINATES TO RESTART FILE AT STEP 44430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44430000 4.47246 341.952 -158.999 341.952 -396.307 -151.929 -158.999 -151.929 -422.986 GPRESSURE: 44430000 -3.54063 18.861 -7.78426 420.585 -352.094 -114.503 -5.54731 -215.524 -370.206 PRESSAVG: 44430000 32.3134 8.20974 -7.57074 8.20974 -9.31487 6.67189 -7.57074 6.67189 -14.9033 GPRESSAVG: 44430000 33.6506 8.15075 -9.43963 7.58059 -9.2564 6.99603 -7.37312 5.68607 -12.9446 TIMING: 44430000 CPU: 29285.6, 0.00900999/step Wall: 29285.6, 0.00900999/step, 13.9405 hours remaining, 3744.339844 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: 44430000 1881.8207 10345.7389 6889.0938 87.7762 -67653.9296 -641.9108 0.0000 0.0000 21858.8230 -27232.5879 308.8981 -49091.4109 -27065.0405 308.6817 -271.6068 -241.9471 311196.1588 2.6984 3.8165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44430000 PRESSURE: 44430500 -846.164 -314.177 -97.9726 -314.177 -665.815 -178.342 -97.9726 -178.342 -281.251 GPRESSURE: 44430500 -736.452 -304.37 20.9161 -262.991 -661.365 -168.875 -113.498 -133.181 -296.894 PRESSAVG: 44430500 -1.91193 -58.5235 -9.8026 -58.5235 -13.949 47.6951 -9.8026 47.6951 -7.21646 GPRESSAVG: 44430500 -1.84938 -60.1433 -9.88495 -60.2036 -13.3376 45.9699 -12.2627 49.2091 -7.81269 TIMING: 44430500 CPU: 29290, 0.00886789/step Wall: 29290, 0.00886789/step, 13.7194 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44430500 1891.6881 10294.1853 6848.2252 77.3459 -67491.2375 -838.1647 0.0000 0.0000 21886.2583 -27331.6993 309.2858 -49217.9577 -27157.7349 309.3756 -597.7432 -564.9037 311248.7233 -7.6925 -7.6665 LDB: ============= START OF LOAD BALANCING ============== 29295.5 LDB: ============== END OF LOAD BALANCING =============== 29295.5 LDB: =============== DONE WITH MIGRATION ================ 29295.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29295.9 LDB: Largest compute 116 load 0.038932 is 12.9% of average load 0.301626 LDB: Average compute 0.011413 is 3.8% of average load 0.301626 LDB: TIME 29295.9 LOAD: AVG 0.301626 MAX 0.326835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29295.9 LOAD: AVG 0.301626 MAX 0.326835 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29295.9 LOAD: AVG 0.301626 MAX 0.319628 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29295.9 LDB: =============== DONE WITH MIGRATION ================ 29295.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44431000 411.082 150.616 -263.121 150.616 -172.314 17.9268 -263.121 17.9268 -240.165 GPRESSURE: 44431000 320.868 202.473 -105.46 -94.9398 1.90262 -124.388 -28.9323 -36.6269 -326.231 PRESSAVG: 44431000 5.41271 28.0547 38.042 28.0547 81.7423 -14.2776 38.042 -14.2776 27.424 GPRESSAVG: 44431000 7.47486 27.4933 37.6272 28.7634 84.2858 -14.4885 37.8747 -16.0296 28.4576 TIMING: 44431000 CPU: 29294.5, 0.00898038/step Wall: 29294.5, 0.00898038/step, 13.8921 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44431000 1879.2464 10378.9099 6890.6764 88.3990 -67836.3464 -778.4619 0.0000 0.0000 22001.5259 -27376.0508 310.9147 -49377.5767 -27212.2750 309.3562 -0.4656 -1.1533 309441.5647 38.1930 40.0728 PRESSURE: 44431500 200.308 65.2141 5.34786 65.2141 -194.198 18.2289 5.34786 18.2289 358.779 GPRESSURE: 44431500 115.72 53.0533 14.6303 63.4389 -43.12 35.2194 190.036 -80.6032 356.764 PRESSAVG: 44431500 13.8876 1.88859 41.3774 1.88859 -18.4316 35.2521 41.3774 35.2521 6.30498 GPRESSAVG: 44431500 13.1918 2.08455 42.2028 2.09226 -19.7347 35.5557 40.4261 37.3632 6.92795 TIMING: 44431500 CPU: 29299, 0.00893209/step Wall: 29299, 0.00893209/step, 13.8162 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44431500 1833.5842 10280.2905 6942.1807 83.9722 -67818.5352 -572.3942 0.0000 0.0000 22011.9236 -27238.9782 311.0616 -49250.9018 -27063.0295 310.4539 121.6297 143.1215 310138.5574 0.5870 0.1283 PRESSURE: 44432000 435.955 93.1141 -151.381 93.1141 315.567 -169.302 -151.381 -169.302 192.954 GPRESSURE: 44432000 444.635 57.0058 -145.712 -88.0317 243.785 -185.796 -398.291 16.5691 226.362 PRESSAVG: 44432000 -43.8158 36.7724 -11.0552 36.7724 59.2469 -42.8675 -11.0552 -42.8675 24.8383 GPRESSAVG: 44432000 -42.8984 39.2712 -12.1996 35.8357 58.5666 -42.8622 -9.02656 -41.7683 24.0783 TIMING: 44432000 CPU: 29303.4, 0.00894226/step Wall: 29303.4, 0.00894226/step, 13.8307 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44432000 1864.4565 10363.6155 6863.2833 78.4311 -67610.2739 -553.7239 0.0000 0.0000 22099.1655 -26895.0458 312.2945 -48994.2113 -26725.2323 311.1532 314.8252 304.9276 310328.3083 13.4231 13.2488 PRESSURE: 44432500 -287.086 -17.4848 -97.1239 -17.4848 481.781 -53.1547 -97.1239 -53.1547 4.41436 GPRESSURE: 44432500 -215.607 54.5097 -185.119 149.12 446.909 -181.809 156.298 17.6521 106.016 PRESSAVG: 44432500 17.636 -11.1924 14.8248 -11.1924 -2.91932 30.9987 14.8248 30.9987 42.8359 GPRESSAVG: 44432500 16.6829 -13.9632 13.2195 -7.00923 -3.58481 32.0736 12.8751 32.3492 43.9415 TIMING: 44432500 CPU: 29307.9, 0.00889056/step Wall: 29307.9, 0.00889056/step, 13.7495 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44432500 1912.2674 10276.2467 6866.2971 76.7755 -67876.7232 -546.9427 0.0000 0.0000 21898.2380 -27393.8413 309.4551 -49292.0794 -27223.6534 310.8288 66.3698 112.4395 310677.4087 19.1842 19.0132 LDB: ============= START OF LOAD BALANCING ============== 29309.8 LDB: ============== END OF LOAD BALANCING =============== 29309.8 LDB: =============== DONE WITH MIGRATION ================ 29309.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29310.2 LDB: Largest compute 280 load 0.039662 is 13.2% of average load 0.301023 LDB: Average compute 0.011378 is 3.8% of average load 0.301023 LDB: TIME 29310.2 LOAD: AVG 0.301023 MAX 0.323821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29310.2 LOAD: AVG 0.301023 MAX 0.323821 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29310.2 LOAD: AVG 0.301023 MAX 0.318665 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29310.2 LDB: =============== DONE WITH MIGRATION ================ 29310.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44433000 279.395 22.0126 -53.9292 22.0126 115.865 50.8877 -53.9292 50.8877 -68.031 GPRESSURE: 44433000 364.101 -136.71 -5.96706 -52.5389 110.29 -36.6276 107.219 157.215 -23.6615 PRESSAVG: 44433000 29.779 0.10015 17.7614 0.10015 -18.4697 37.9954 17.7614 37.9954 -0.745476 GPRESSAVG: 44433000 30.0632 -0.561647 16.4968 -3.31746 -17.6907 38.6014 16.5167 38.6564 -1.66118 TIMING: 44433000 CPU: 29312.4, 0.00899147/step Wall: 29312.4, 0.00899147/step, 13.9043 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44433000 1856.0552 10360.4076 6857.4117 88.6852 -67703.1118 -684.2996 0.0000 0.0000 21922.3691 -27302.4827 309.7961 -49224.8517 -27126.0540 310.0648 109.0761 150.2431 309673.6398 3.5213 3.5704 PRESSURE: 44433500 -147.163 305.403 -62.2566 305.403 105.037 264.92 -62.2566 264.92 158.309 GPRESSURE: 44433500 -227.158 304.956 12.2532 26.7253 169.158 165.199 -91.6066 283.244 171.656 PRESSAVG: 44433500 -1.50685 -36.2772 37.3074 -36.2772 5.34435 -53.7741 37.3074 -53.7741 -30.4557 GPRESSAVG: 44433500 0.530821 -37.3491 38.1438 -35.4375 6.66164 -53.4123 38.6879 -52.8136 -32.2901 TIMING: 44433500 CPU: 29316.8, 0.00892407/step Wall: 29316.8, 0.00892407/step, 13.7988 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44433500 1893.7187 10498.7633 6935.3262 81.4892 -68105.9102 -377.6239 0.0000 0.0000 21763.2151 -27311.0216 307.5470 -49074.2367 -27138.0587 310.4707 38.7278 37.8854 310478.2408 -8.8727 -8.3659 PRESSURE: 44434000 6.00347 464.025 -338.411 464.025 -49.1919 267.828 -338.411 267.828 -542.556 GPRESSURE: 44434000 -24.7416 334.861 -429.368 276.17 48.0172 476.883 -209.865 244.435 -566.244 PRESSAVG: 44434000 83.8359 22.7942 -60.4656 22.7942 -16.5641 -43.4343 -60.4656 -43.4343 8.13834 GPRESSAVG: 44434000 84.3124 24.1832 -57.7383 22.6011 -15.1258 -43.8585 -61.8011 -42.7655 10.0394 TIMING: 44434000 CPU: 29321.3, 0.00893572/step Wall: 29321.3, 0.00893573/step, 13.8156 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44434000 1878.0948 10302.9767 6779.6780 82.9725 -67811.8327 -657.3550 0.0000 0.0000 22179.5799 -27245.8858 313.4308 -49425.4657 -27071.9114 310.2789 -195.2480 -180.9894 310550.0880 25.1367 26.4087 LDB: ============= START OF LOAD BALANCING ============== 29324.2 LDB: ============== END OF LOAD BALANCING =============== 29324.2 LDB: =============== DONE WITH MIGRATION ================ 29324.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29324.5 LDB: Largest compute 116 load 0.038318 is 12.8% of average load 0.299906 LDB: Average compute 0.011373 is 3.8% of average load 0.299906 LDB: TIME 29324.5 LOAD: AVG 0.299906 MAX 0.321019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29324.5 LOAD: AVG 0.299906 MAX 0.321019 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29324.5 LOAD: AVG 0.299906 MAX 0.317399 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29324.5 LDB: =============== DONE WITH MIGRATION ================ 29324.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44434500 -800.688 78.633 130.776 78.633 -548.026 -89.0566 130.776 -89.0566 -263.245 GPRESSURE: 44434500 -695.958 65.7614 -45.8662 289.346 -584.069 17.4956 151.258 -39.0422 -338.756 PRESSAVG: 44434500 -118.13 10.4071 13.1956 10.4071 57.3962 -27.984 13.1956 -27.984 11.8295 GPRESSAVG: 44434500 -117.597 11.4906 12.6447 10.5128 54.8479 -28.8081 12.019 -27.4308 12.8175 TIMING: 44434500 CPU: 29325.8, 0.00896251/step Wall: 29325.8, 0.00896251/step, 13.8558 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44434500 1864.6101 10417.1314 6844.9303 88.8485 -67438.3386 -1002.8976 0.0000 0.0000 21863.0917 -27362.6243 308.9584 -49225.7160 -27191.1094 309.7344 -537.3198 -539.5942 310617.4416 -16.3016 -16.6438 WRITING COORDINATES TO DCD FILE AT STEP 44435000 WRITING COORDINATES TO RESTART FILE AT STEP 44435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44435000 789.289 -6.89668 -68.3637 -6.89668 348.88 94.0819 -68.3637 94.0819 -50.4075 GPRESSURE: 44435000 889.903 -41.8454 -82.0781 112.688 292.681 129.112 -112.934 52.1416 15.6029 PRESSAVG: 44435000 -61.9097 29.3442 -25.2557 29.3442 12.1494 25.6517 -25.2557 25.6517 5.73075 GPRESSAVG: 44435000 -61.6176 30.2336 -27.1772 29.2201 12.0504 24.2326 -23.952 24.6494 5.02135 TIMING: 44435000 CPU: 29330.3, 0.00896365/step Wall: 29330.3, 0.00896365/step, 13.8563 hours remaining, 3744.339844 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: 44435000 1809.3016 10396.4692 6847.1688 78.6706 -67832.3094 -540.2682 0.0000 0.0000 21633.3749 -27607.5924 305.7121 -49240.9674 -27437.3809 309.3249 362.5872 399.3955 310060.6919 -14.6765 -14.8486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44435000 PRESSURE: 44435500 -124.065 -374.644 -409.153 -374.644 -612.046 -164.126 -409.153 -164.126 314.109 GPRESSURE: 44435500 -365.123 -240.088 -310.246 -428.521 -225.31 -216.794 -266.319 -142.718 167.316 PRESSAVG: 44435500 27.2542 11.0921 -17.6296 11.0921 40.3294 -13.4186 -17.6296 -13.4186 5.99268 GPRESSAVG: 44435500 27.2698 11.9166 -17.8205 11.6255 39.063 -13.9243 -18.9009 -11.2594 5.931 TIMING: 44435500 CPU: 29334.8, 0.00904379/step Wall: 29334.8, 0.00904379/step, 13.9789 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44435500 1838.9776 10392.8991 6868.8738 68.6869 -67655.0836 -780.7484 0.0000 0.0000 21947.3905 -27319.0041 310.1497 -49266.3946 -27146.8863 308.8348 -140.6670 -141.0389 309375.0233 24.5254 24.0879 LDB: ============= START OF LOAD BALANCING ============== 29338.6 LDB: ============== END OF LOAD BALANCING =============== 29338.6 LDB: =============== DONE WITH MIGRATION ================ 29338.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29338.9 LDB: Largest compute 280 load 0.039118 is 12.9% of average load 0.302202 LDB: Average compute 0.011433 is 3.8% of average load 0.302202 LDB: TIME 29338.9 LOAD: AVG 0.302202 MAX 0.328448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29338.9 LOAD: AVG 0.302202 MAX 0.328448 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29338.9 LOAD: AVG 0.302202 MAX 0.320234 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29338.9 LDB: =============== DONE WITH MIGRATION ================ 29338.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44436000 -606.019 385.403 98.434 385.403 -385.335 125.472 98.434 125.472 68.5096 GPRESSURE: 44436000 -658.13 267.649 140.49 220.008 -246.442 51.7035 -4.53191 172.217 33.6127 PRESSAVG: 44436000 38.1664 39.1111 -20.9208 39.1111 50.1653 5.31823 -20.9208 5.31823 -11.9797 GPRESSAVG: 44436000 37.9085 40.4793 -20.3599 38.2917 50.6435 5.83476 -23.0833 5.93301 -11.6708 TIMING: 44436000 CPU: 29339.3, 0.00904353/step Wall: 29339.3, 0.00904353/step, 13.9773 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44436000 1884.4611 10397.3849 6894.9118 86.9567 -67625.4422 -790.8646 0.0000 0.0000 21932.8208 -27219.7715 309.9438 -49152.5923 -27046.2020 311.2761 -307.6146 -290.3196 310410.1037 25.4507 25.6271 PRESSURE: 44436500 -194.439 -85.7946 79.2342 -85.7946 105.882 -6.5437 79.2342 -6.5437 122.775 GPRESSURE: 44436500 -148.188 -130.475 -12.2294 -206.896 82.0504 103.089 123.979 -117.223 230.134 PRESSAVG: 44436500 26.7564 31.641 -1.45199 31.641 -20.4673 -44.5195 -1.45199 -44.5195 -7.70075 GPRESSAVG: 44436500 24.3997 30.7544 -3.482 32.8296 -21.4288 -42.8421 -2.44109 -43.5169 -5.24596 TIMING: 44436500 CPU: 29343.8, 0.0089394/step Wall: 29343.8, 0.0089394/step, 13.8151 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44436500 1873.2459 10472.4769 6864.6636 77.9558 -67959.2440 -480.4362 0.0000 0.0000 21882.5063 -27268.8317 309.2327 -49151.3380 -27106.7674 310.0267 11.4061 54.6656 310742.1825 -0.4706 -0.7584 PRESSURE: 44437000 -269.126 46.917 -38.0984 46.917 -368.046 8.18309 -38.0984 8.18309 -276.328 GPRESSURE: 44437000 -270.342 -301.412 -195.354 -50.1205 -260.518 -5.9018 -46.1452 -57.4246 -304.58 PRESSAVG: 44437000 -48.785 -13.2211 11.3203 -13.2211 59.5785 0.151708 11.3203 0.151708 -25.7653 GPRESSAVG: 44437000 -48.7978 -11.6588 10.1049 -12.2878 61.0784 -2.15659 9.59801 -2.19076 -25.8724 TIMING: 44437000 CPU: 29348.2, 0.00889477/step Wall: 29348.2, 0.00889478/step, 13.7449 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44437000 1878.5980 10323.7775 6832.9229 83.5268 -67793.2451 -658.4821 0.0000 0.0000 21973.4441 -27359.4579 310.5178 -49332.9020 -27194.2250 310.0882 -304.4997 -278.4802 311576.4017 -4.9906 -4.5306 LDB: ============= START OF LOAD BALANCING ============== 29352.9 LDB: ============== END OF LOAD BALANCING =============== 29352.9 LDB: =============== DONE WITH MIGRATION ================ 29352.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29353.2 LDB: Largest compute 116 load 0.039315 is 13.0% of average load 0.302171 LDB: Average compute 0.011389 is 3.8% of average load 0.302171 LDB: TIME 29353.2 LOAD: AVG 0.302171 MAX 0.328862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29353.2 LOAD: AVG 0.302171 MAX 0.328862 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29353.2 LOAD: AVG 0.302171 MAX 0.319079 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29353.2 LDB: =============== DONE WITH MIGRATION ================ 29353.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44437500 196.768 -54.7899 -203.153 -54.7899 25.8759 -29.9771 -203.153 -29.9771 -47.4291 GPRESSURE: 44437500 302.774 50.7967 -211.149 -166.266 17.7338 55.7315 -221.148 218.225 -48.2036 PRESSAVG: 44437500 -1.53955 -15.9051 -55.7958 -15.9051 30.9858 13.893 -55.7958 13.893 11.1699 GPRESSAVG: 44437500 -2.65344 -16.3844 -55.4275 -14.3636 32.5524 13.9903 -55.4162 14.6133 11.3721 TIMING: 44437500 CPU: 29352.7, 0.00895643/step Wall: 29352.7, 0.00895643/step, 13.8389 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44437500 1905.6358 10326.3204 6795.2682 79.9912 -68026.5587 -511.8564 0.0000 0.0000 21895.1078 -27536.0917 309.4108 -49431.1995 -27367.7592 308.8357 58.4049 90.7680 312376.6006 13.5387 13.7570 PRESSURE: 44438000 193.403 -204.128 362.997 -204.128 277.14 468.826 362.997 468.826 -177.538 GPRESSURE: 44438000 258.979 86.9523 305.073 -176.782 202.562 386.299 239.001 357.61 -134.858 PRESSAVG: 44438000 45.8123 -10.6931 -10.8035 -10.6931 -25.5284 -59.7423 -10.8035 -59.7423 -7.97249 GPRESSAVG: 44438000 46.3372 -10.3215 -10.5744 -12.4264 -25.9178 -60.1604 -10.636 -59.2418 -10.7384 TIMING: 44438000 CPU: 29357.2, 0.00897185/step Wall: 29357.2, 0.00897185/step, 13.8615 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44438000 1893.7171 10346.1031 6868.3407 64.6723 -67940.7903 -649.5469 0.0000 0.0000 21941.1809 -27476.3231 310.0619 -49417.5040 -27294.1360 309.5056 97.6684 108.8941 310799.0447 4.1038 3.2270 PRESSURE: 44438500 120.27 53.7923 244.7 53.7923 -19.1821 -26.8224 244.7 -26.8224 -281.605 GPRESSURE: 44438500 47.822 -29.5467 229.077 101.944 76.0385 26.9628 232.944 -13.4473 -277.689 PRESSAVG: 44438500 16.9337 11.7889 44.0468 11.7889 2.37116 -27.1494 44.0468 -27.1494 6.80619 GPRESSAVG: 44438500 17.3474 11.5433 42.7318 12.7912 0.755845 -25.3596 44.0897 -29.7203 7.56436 TIMING: 44438500 CPU: 29361.7, 0.00893717/step Wall: 29361.7, 0.00893717/step, 13.8067 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44438500 1852.0252 10308.5011 6918.6270 82.1543 -67727.6233 -699.6674 0.0000 0.0000 21782.7051 -27483.2779 307.8224 -49265.9831 -27315.6135 309.0966 -60.1722 -51.2761 310154.2073 8.7037 8.5559 LDB: ============= START OF LOAD BALANCING ============== 29367.2 LDB: ============== END OF LOAD BALANCING =============== 29367.2 LDB: =============== DONE WITH MIGRATION ================ 29367.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29367.6 LDB: Largest compute 101 load 0.039455 is 13.1% of average load 0.300865 LDB: Average compute 0.011366 is 3.8% of average load 0.300865 LDB: TIME 29367.6 LOAD: AVG 0.300865 MAX 0.335558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29367.6 LOAD: AVG 0.300865 MAX 0.335558 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29367.6 LOAD: AVG 0.300865 MAX 0.318131 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29367.6 LDB: =============== DONE WITH MIGRATION ================ 29367.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44439000 -234.756 104.121 -30.3551 104.121 -482.454 -373.602 -30.3551 -373.602 3.31739 GPRESSURE: 44439000 -132.664 113.341 -106.718 -63.3848 -432.692 -208.878 212.78 -200.845 -100.046 PRESSAVG: 44439000 -25.0292 36.1891 19.6445 36.1891 -54.4875 -13.7521 19.6445 -13.7521 -3.48157 GPRESSAVG: 44439000 -25.9209 35.9664 20.4525 35.5652 -53.545 -13.5046 20.9242 -14.9941 -3.45161 TIMING: 44439000 CPU: 29366.2, 0.00897194/step Wall: 29366.2, 0.00897194/step, 13.8591 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44439000 1902.7442 10321.2943 6833.5128 74.7329 -67401.5201 -771.1155 0.0000 0.0000 21913.1213 -27127.2301 309.6654 -49040.3514 -26951.4378 310.2356 -237.9644 -221.8005 311489.1613 -27.6661 -27.6392 PRESSURE: 44439500 -189.211 362.93 -2.58838 362.93 -141.534 -303.803 -2.58838 -303.803 -280.235 GPRESSURE: 44439500 -39.7987 233.785 -68.1548 412.496 -179.55 -300.774 24.2044 -456.309 -358.004 PRESSAVG: 44439500 -27.2091 57.4188 -12.4094 57.4188 -39.7248 -7.12416 -12.4094 -7.12416 -25.0884 GPRESSAVG: 44439500 -28.7622 56.9932 -12.458 58.1184 -38.2432 -7.08517 -11.1577 -7.65014 -25.7318 TIMING: 44439500 CPU: 29370.6, 0.00890743/step Wall: 29370.6, 0.00890743/step, 13.7583 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44439500 1925.1273 10491.8846 6816.8459 77.2351 -67560.0875 -713.9360 0.0000 0.0000 21948.7268 -27014.2038 310.1685 -48962.9306 -26842.9398 310.7448 -203.6600 -192.4508 311532.1245 -30.6741 -30.9124 WRITING COORDINATES TO DCD FILE AT STEP 44440000 WRITING COORDINATES TO RESTART FILE AT STEP 44440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44440000 296.5 131.048 -402.804 131.048 191.426 93.656 -402.804 93.656 605.507 GPRESSURE: 44440000 379.83 84.5861 -201.925 203.906 211.896 68.1709 -293.783 17.3322 519.966 PRESSAVG: 44440000 -31.1893 -2.32614 -35.9734 -2.32614 83.5324 -34.7605 -35.9734 -34.7605 6.94687 GPRESSAVG: 44440000 -29.5031 -0.754523 -35.3751 -1.54447 82.5507 -37.0628 -37.8204 -32.9654 8.9019 TIMING: 44440000 CPU: 29375.1, 0.00900522/step Wall: 29375.1, 0.00900522/step, 13.9081 hours remaining, 3744.339844 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: 44440000 1863.5779 10174.7194 6863.3764 84.7525 -67820.0104 -475.6286 0.0000 0.0000 21892.9574 -27416.2554 309.3804 -49309.2128 -27238.9600 311.2776 364.4777 370.5643 310200.2054 19.7634 20.6498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44440000 PRESSURE: 44440500 -129.237 28.1014 -30.7305 28.1014 111.342 380.058 -30.7305 380.058 790.12 GPRESSURE: 44440500 -149.517 100.295 -53.9314 104.484 67.5537 250.628 110.218 412.985 837.937 PRESSAVG: 44440500 -95.9374 15.5416 -48.4567 15.5416 83.1499 29.8775 -48.4567 29.8775 13.2598 GPRESSAVG: 44440500 -96.4331 17.2842 -49.5036 16.424 81.9541 30.8938 -47.0349 31.3811 14.2431 TIMING: 44440500 CPU: 29379.6, 0.00896823/step Wall: 29379.6, 0.00896823/step, 13.8497 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44440500 1851.2626 10456.2336 6807.4369 73.2066 -67665.8592 -672.9108 0.0000 0.0000 21948.7109 -27201.9193 310.1683 -49150.6302 -27029.9351 309.6924 257.4082 251.9912 311550.8855 0.1574 -0.0786 LDB: ============= START OF LOAD BALANCING ============== 29381.5 LDB: ============== END OF LOAD BALANCING =============== 29381.5 LDB: =============== DONE WITH MIGRATION ================ 29381.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29381.9 LDB: Largest compute 116 load 0.040789 is 13.6% of average load 0.300019 LDB: Average compute 0.011347 is 3.8% of average load 0.300019 LDB: TIME 29381.9 LOAD: AVG 0.300019 MAX 0.328927 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29381.9 LOAD: AVG 0.300019 MAX 0.328927 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29381.9 LOAD: AVG 0.300019 MAX 0.317295 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29381.9 LDB: =============== DONE WITH MIGRATION ================ 29381.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44441000 223.186 23.6396 -242.95 23.6396 189.161 -177.638 -242.95 -177.638 475.048 GPRESSURE: 44441000 234.985 264.043 -257.231 126.932 303.149 -172.294 -216.868 -143.36 373.901 PRESSAVG: 44441000 -41.7237 -20.3539 -88.3174 -20.3539 81.0526 -18.2014 -88.3174 -18.2014 20.464 GPRESSAVG: 44441000 -44.4502 -19.9695 -88.1791 -20.2375 80.1643 -17.0499 -88.7644 -19.6984 19.9917 TIMING: 44441000 CPU: 29384, 0.00890607/step Wall: 29384, 0.00890607/step, 13.7525 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44441000 1887.4623 10344.5292 6823.0471 70.9693 -67668.6683 -777.5602 0.0000 0.0000 22062.4330 -27257.7876 311.7754 -49320.2205 -27084.5459 310.3743 295.7980 304.0117 310009.4426 19.9310 18.5686 PRESSURE: 44441500 -258.738 -380.091 235.767 -380.091 -329.664 387.18 235.767 387.18 -115.354 GPRESSURE: 44441500 -133.347 -210.104 149.923 -391.269 -366.841 267.599 346.894 285.899 -101.264 PRESSAVG: 44441500 -52.2001 33.8029 -14.0888 33.8029 65.1131 -1.64346 -14.0888 -1.64346 -14.8261 GPRESSAVG: 44441500 -51.9239 32.9373 -12.6204 35.5913 66.9951 -0.356385 -14.4346 -2.17277 -14.8196 TIMING: 44441500 CPU: 29388.5, 0.00897014/step Wall: 29388.5, 0.00897014/step, 13.8501 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44441500 1849.4870 10241.7593 6785.9696 89.7111 -67717.8927 -683.4817 0.0000 0.0000 22057.7603 -27376.6871 311.7093 -49434.4474 -27199.9053 309.6815 -234.5852 -200.4838 311869.1763 -0.6377 0.0839 PRESSURE: 44442000 -202.219 -144.439 -82.5113 -144.439 -190.843 134.77 -82.5113 134.77 -360.501 GPRESSURE: 44442000 -15.9698 -166.366 0.415885 73.4969 -266.144 138.9 -139.592 367.465 -431.284 PRESSAVG: 44442000 -92.2188 2.28154 29.9219 2.28154 120.428 39.7672 29.9219 39.7672 -30.4263 GPRESSAVG: 44442000 -92.3261 2.35453 30.6916 3.76363 117.846 38.4679 27.5736 40.4496 -29.8367 TIMING: 44442000 CPU: 29393, 0.00898212/step Wall: 29393, 0.00898212/step, 13.8674 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44442000 1864.2517 10348.0267 6810.4349 73.4207 -67881.1216 -579.2323 0.0000 0.0000 21869.5037 -27494.7161 309.0490 -49364.2198 -27319.3429 310.0715 -251.1876 -237.7991 311926.3523 -0.7392 -1.4389 LDB: ============= START OF LOAD BALANCING ============== 29395.9 LDB: ============== END OF LOAD BALANCING =============== 29395.9 LDB: =============== DONE WITH MIGRATION ================ 29395.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29396.2 LDB: Largest compute 280 load 0.038610 is 12.8% of average load 0.301721 LDB: Average compute 0.011368 is 3.8% of average load 0.301721 LDB: TIME 29396.2 LOAD: AVG 0.301721 MAX 0.32571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29396.2 LOAD: AVG 0.301721 MAX 0.32571 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29396.2 LOAD: AVG 0.301721 MAX 0.319768 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29396.2 LDB: =============== DONE WITH MIGRATION ================ 29396.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44442500 -378.867 -7.0834 -679.467 -7.0834 425.158 -328.235 -679.467 -328.235 -21.9125 GPRESSURE: 44442500 -334.316 29.163 -621.578 144.884 351.142 -412.486 -579.11 -344.231 109.12 PRESSAVG: 44442500 -71.7565 3.05558 -21.5534 3.05558 82.7925 -33.826 -21.5534 -33.826 10.4823 GPRESSAVG: 44442500 -72.3369 3.12883 -22.4846 3.0315 84.7185 -34.0583 -19.8228 -33.7913 9.65188 TIMING: 44442500 CPU: 29397.5, 0.00895399/step Wall: 29397.5, 0.00895399/step, 13.8227 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44442500 1873.2126 10395.9391 6806.5175 70.2311 -67616.9980 -638.9396 0.0000 0.0000 21911.9144 -27198.1230 309.6483 -49110.0374 -27022.9167 309.3074 8.1260 41.9820 311319.7936 7.1728 7.3445 PRESSURE: 44443000 -490.776 26.2978 -156.778 26.2978 -7.85468 17.6165 -156.778 17.6165 -308.655 GPRESSURE: 44443000 -583.661 -152.683 -125.164 165.866 137.981 -149.478 -200.061 193.149 -339.32 PRESSAVG: 44443000 -54.083 -38.7772 -82.9626 -38.7772 62.1382 -27.735 -82.9626 -27.735 -11.1641 GPRESSAVG: 44443000 -55.2863 -38.8091 -81.804 -36.5023 62.2418 -27.8476 -83.4859 -27.9065 -12.036 TIMING: 44443000 CPU: 29401.9, 0.00888788/step Wall: 29401.9, 0.00888789/step, 13.7194 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44443000 1905.2828 10325.4123 6834.9735 90.1252 -67483.6956 -710.4544 0.0000 0.0000 22007.9960 -27030.3603 311.0061 -49038.3563 -26850.0032 310.7390 -269.0952 -261.6667 311050.8311 -1.0363 -1.6935 PRESSURE: 44443500 656.545 298.284 120.897 298.284 203.744 -183.396 120.897 -183.396 240.03 GPRESSURE: 44443500 583.344 273.235 254.417 153.152 302.88 -233.547 209.299 96.3334 249.393 PRESSAVG: 44443500 -22.9346 14.8729 9.12609 14.8729 51.1719 -52.1888 9.12609 -52.1888 21.5137 GPRESSAVG: 44443500 -22.605 14.8231 7.12783 14.7453 50.6525 -51.0428 11.9815 -52.6054 20.5328 TIMING: 44443500 CPU: 29406.4, 0.00895086/step Wall: 29406.4, 0.00895086/step, 13.8154 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44443500 1906.2551 10386.7447 6869.7425 66.7940 -67715.0088 -593.7088 0.0000 0.0000 22056.3119 -27022.8695 311.6889 -49079.1814 -26846.9831 311.5218 366.7729 378.5389 309598.1976 16.5837 16.1934 LDB: ============= START OF LOAD BALANCING ============== 29410.2 LDB: ============== END OF LOAD BALANCING =============== 29410.2 LDB: =============== DONE WITH MIGRATION ================ 29410.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29410.5 LDB: Largest compute 280 load 0.037398 is 12.4% of average load 0.302158 LDB: Average compute 0.011383 is 3.8% of average load 0.302158 LDB: TIME 29410.5 LOAD: AVG 0.302158 MAX 0.332051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29410.5 LOAD: AVG 0.302158 MAX 0.332051 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29410.5 LOAD: AVG 0.302158 MAX 0.319725 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29410.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29410.5 PRESSURE: 44444000 17.0957 -282.068 194.863 -282.068 370.275 84.1454 194.863 84.1454 1039.31 GPRESSURE: 44444000 44.1664 -73.6518 105.466 -321.29 546.163 -20.1676 271.224 278.976 847.964 PRESSAVG: 44444000 7.17762 20.9814 -24.2636 20.9814 41.221 -23.3445 -24.2636 -23.3445 30.1819 GPRESSAVG: 44444000 7.17228 18.6218 -24.5205 21.6003 40.5982 -23.0213 -26.3418 -23.9269 30.3419 TIMING: 44444000 CPU: 29410.9, 0.00894585/step Wall: 29410.9, 0.00894585/step, 13.8064 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44444000 1919.9858 10278.9556 6877.7000 67.8895 -67806.9663 -532.1923 0.0000 0.0000 21864.5504 -27330.0773 308.9790 -49194.6278 -27158.4574 310.6240 475.5614 479.4311 310342.1162 26.1935 26.0374 PRESSURE: 44444500 -886.69 -81.6367 28.6867 -81.6367 -441.277 -73.8809 28.6867 -73.8809 -1017.39 GPRESSURE: 44444500 -691.996 -168.048 126.841 -10.541 -570.648 -90.2393 141.754 -166.358 -1003.28 PRESSAVG: 44444500 -70.5645 -3.20269 -24.4828 -3.20269 7.72554 -19.4598 -24.4828 -19.4598 3.7744 GPRESSAVG: 44444500 -67.7132 -3.34627 -24.9354 -1.2381 6.2351 -17.6697 -24.1355 -22.2659 2.1478 TIMING: 44444500 CPU: 29415.4, 0.00894031/step Wall: 29415.4, 0.00894031/step, 13.7966 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44444500 1909.9824 10317.3796 6717.3909 75.9169 -67560.4768 -707.3571 0.0000 0.0000 22065.6719 -27181.4922 311.8212 -49247.1641 -27003.3852 310.0632 -781.7870 -755.3073 311426.9687 -19.6882 -19.7768 WRITING COORDINATES TO DCD FILE AT STEP 44445000 WRITING COORDINATES TO RESTART FILE AT STEP 44445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44445000 345.167 -292.249 33.7357 -292.249 182.343 139.125 33.7357 139.125 21.7686 GPRESSURE: 44445000 400.956 -293.538 -69.2136 -129.269 310.712 219.406 -219.121 177.972 -67.0726 PRESSAVG: 44445000 -25.1976 25.5518 20.6017 25.5518 0.364688 -12.681 20.6017 -12.681 6.82804 GPRESSAVG: 44445000 -26.9662 26.5946 19.6194 25.1771 0.296251 -12.1139 19.8483 -10.685 5.58075 TIMING: 44445000 CPU: 29419.9, 0.00899543/step Wall: 29419.9, 0.00899543/step, 13.8804 hours remaining, 3744.339844 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: 44445000 1906.8488 10439.6057 6777.2399 87.1980 -68050.0428 -525.0502 0.0000 0.0000 22129.5228 -27234.6778 312.7235 -49364.2006 -27058.0330 310.5435 183.0928 214.8654 309805.9478 -6.0016 -7.0297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44445000 LDB: ============= START OF LOAD BALANCING ============== 29424.5 LDB: ============== END OF LOAD BALANCING =============== 29424.5 LDB: =============== DONE WITH MIGRATION ================ 29424.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29424.9 LDB: Largest compute 73 load 0.035932 is 11.9% of average load 0.301782 LDB: Average compute 0.011385 is 3.8% of average load 0.301782 LDB: TIME 29424.9 LOAD: AVG 0.301782 MAX 0.333025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29424.9 LOAD: AVG 0.301782 MAX 0.333025 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29424.9 LOAD: AVG 0.301782 MAX 0.319813 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29424.9 LDB: =============== DONE WITH MIGRATION ================ 29424.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44445500 382.647 -80.5147 182.15 -80.5147 457.705 -586.439 182.15 -586.439 513.622 GPRESSURE: 44445500 605.952 -34.2566 315.77 -255.328 176.358 -606.53 346.735 -607.703 623.23 PRESSAVG: 44445500 -10.457 -16.1862 14.8913 -16.1862 43.2104 70.5026 14.8913 70.5026 -14.0196 GPRESSAVG: 44445500 -11.0737 -16.0579 16.6938 -15.3419 42.9005 70.9918 14.8191 70.6987 -14.103 TIMING: 44445500 CPU: 29424.4, 0.00899872/step Wall: 29424.4, 0.00899872/step, 13.8843 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44445500 1909.5995 10339.7723 6816.5529 84.1706 -67774.0896 -621.6890 0.0000 0.0000 21990.4426 -27255.2407 310.7580 -49245.6833 -27079.1178 311.3553 451.3247 468.5134 309319.0071 6.2446 5.9079 PRESSURE: 44446000 201.695 -405.554 650.88 -405.554 -208.487 92.2987 650.88 92.2987 344.195 GPRESSURE: 44446000 246.621 -255.744 585.823 -497.165 -104.951 21.3992 365.687 82.3667 288.634 PRESSAVG: 44446000 -39.4615 29.4381 62.5196 29.4381 54.7838 -49.1014 62.5196 -49.1014 19.6115 GPRESSAVG: 44446000 -38.2908 30.4639 60.7819 29.2152 53.8493 -48.6367 63.2826 -48.8967 20.3456 TIMING: 44446000 CPU: 29428.9, 0.00900461/step Wall: 29428.9, 0.00900461/step, 13.8921 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44446000 1905.9903 10404.4528 6788.6874 80.5747 -68162.8947 -494.3212 0.0000 0.0000 21752.0980 -27725.4127 307.3899 -49477.5107 -27550.6646 309.2012 112.4676 143.4346 309744.4264 11.6446 11.9680 PRESSURE: 44446500 368.265 -128.905 5.28629 -128.905 187.911 166.015 5.28629 166.015 518.914 GPRESSURE: 44446500 283.876 -236.388 76.5567 -189.834 309.597 113.726 44.5445 84.1907 498.852 PRESSAVG: 44446500 -65.1314 7.17911 38.9529 7.17911 43.083 33.6612 38.9529 33.6612 14.3759 GPRESSAVG: 44446500 -65.0477 8.00368 38.5074 8.14799 42.5189 35.3955 38.2288 32.6352 14.3881 TIMING: 44446500 CPU: 29433.3, 0.00895495/step Wall: 29433.3, 0.00895495/step, 13.8143 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44446500 1796.4648 10324.8695 6841.6332 83.8496 -67770.3258 -511.8719 0.0000 0.0000 21880.2132 -27355.1675 309.2003 -49235.3807 -27185.0533 308.8488 358.3633 364.1084 310766.1057 -2.5575 -2.7136 LDB: ============= START OF LOAD BALANCING ============== 29438.8 LDB: ============== END OF LOAD BALANCING =============== 29438.8 LDB: =============== DONE WITH MIGRATION ================ 29438.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29439.2 LDB: Largest compute 116 load 0.040878 is 13.6% of average load 0.300686 LDB: Average compute 0.011336 is 3.8% of average load 0.300686 LDB: TIME 29439.2 LOAD: AVG 0.300686 MAX 0.325397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29439.2 LOAD: AVG 0.300686 MAX 0.325397 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29439.2 LOAD: AVG 0.300686 MAX 0.318693 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29439.2 LDB: =============== DONE WITH MIGRATION ================ 29439.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44447000 -657.823 -455.75 -490.475 -455.75 -143.255 -432.958 -490.475 -432.958 -227.12 GPRESSURE: 44447000 -691.688 -256.637 -430.787 -252.37 -41.9818 -481.904 -369.486 -334.598 -290.23 PRESSAVG: 44447000 -71.4248 13.9198 43.5114 13.9198 70.9223 8.05804 43.5114 8.05804 20.2375 GPRESSAVG: 44447000 -72.5115 12.0757 43.1504 14.6505 73.7189 6.14372 42.1361 9.40776 20.1331 TIMING: 44447000 CPU: 29437.8, 0.00890653/step Wall: 29437.8, 0.00890653/step, 13.7383 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44447000 1854.5005 10375.6391 6817.7904 64.8411 -67228.7308 -947.2454 0.0000 0.0000 21820.0305 -27243.1746 308.3499 -49063.2051 -27062.4082 309.2185 -342.7328 -341.3001 312285.7318 6.5783 7.1135 PRESSURE: 44447500 -124.117 -143.805 -161.651 -143.805 288.926 -146.242 -161.651 -146.242 -516.696 GPRESSURE: 44447500 -215.851 -154.278 -80.4024 73.5803 391.426 -144.727 -186.316 -176.287 -421.765 PRESSAVG: 44447500 -69.6863 -18.3321 -27.457 -18.3321 52.8275 -26.326 -27.457 -26.326 17.8269 GPRESSAVG: 44447500 -70.3356 -18.3011 -26.4906 -18.3758 51.1218 -26.8496 -27.5 -26.6359 18.9319 TIMING: 44447500 CPU: 29442.2, 0.008895/step Wall: 29442.2, 0.008895/step, 13.7193 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44447500 1908.8274 10401.5126 6786.1992 79.3897 -67695.5812 -491.7746 0.0000 0.0000 22038.9935 -26972.4333 311.4441 -49011.4269 -26806.2289 309.9826 -117.2958 -82.0633 310999.8228 0.3227 -0.0940 PRESSURE: 44448000 -54.1297 5.38319 264.618 5.38319 -68.6845 142.087 264.618 142.087 -21.7406 GPRESSURE: 44448000 104.657 -49.7112 233.962 92.8791 -136.816 174.606 386.702 85.5171 -59.5888 PRESSAVG: 44448000 68.715 4.96834 55.6077 4.96834 -12.3427 13.335 55.6077 13.335 7.89478 GPRESSAVG: 44448000 69.0853 4.43192 56.4692 4.60956 -12.1039 13.9207 56.7634 14.5854 7.26923 TIMING: 44448000 CPU: 29446.7, 0.0089218/step Wall: 29446.7, 0.0089218/step, 13.7594 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44448000 1925.0468 10417.2284 6882.0828 89.0986 -67692.9565 -612.1252 0.0000 0.0000 21892.0876 -27099.5375 309.3681 -48991.6251 -26939.2656 310.5991 -48.1849 -30.5827 312248.5279 21.4223 21.4169 PRESSURE: 44448500 300.855 272.999 184.65 272.999 132.13 -566.999 184.65 -566.999 -29.3366 GPRESSURE: 44448500 380.714 278.095 184 124.48 101.037 -473.978 151.434 -539.31 20.8771 PRESSAVG: 44448500 -44.7903 -2.08471 18.1157 -2.08471 110.936 36.0553 18.1157 36.0553 -3.76102 GPRESSAVG: 44448500 -44.7525 -3.0576 17.0335 -3.71181 109.104 35.7017 18.4032 35.7176 -2.97937 TIMING: 44448500 CPU: 29451.2, 0.00892367/step Wall: 29451.2, 0.00892367/step, 13.761 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44448500 1862.6799 10575.3608 6810.9262 91.6410 -67933.0995 -347.7062 0.0000 0.0000 21932.4926 -27007.7052 309.9391 -48940.1978 -26842.3857 311.5294 134.5494 167.5425 310867.0647 20.7950 20.4573 LDB: ============= START OF LOAD BALANCING ============== 29453.1 LDB: ============== END OF LOAD BALANCING =============== 29453.1 LDB: =============== DONE WITH MIGRATION ================ 29453.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29453.5 LDB: Largest compute 116 load 0.038938 is 13.0% of average load 0.300043 LDB: Average compute 0.011329 is 3.8% of average load 0.300043 LDB: TIME 29453.5 LOAD: AVG 0.300043 MAX 0.32415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29453.5 LOAD: AVG 0.300043 MAX 0.32415 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29453.5 LOAD: AVG 0.300043 MAX 0.317439 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29453.5 LDB: =============== DONE WITH MIGRATION ================ 29453.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44449000 -296.158 -332.602 -54.6536 -332.602 -289.159 -16.5545 -54.6536 -16.5545 -40.1834 GPRESSURE: 44449000 -204.393 -221.143 -146.712 -285.328 -247.305 -81.1861 82.3542 210.026 -84.7434 PRESSAVG: 44449000 -45.2586 -27.5209 25.3077 -27.5209 42.5935 -30.4374 25.3077 -30.4374 -12.0312 GPRESSAVG: 44449000 -45.4499 -26.6393 24.7384 -26.9319 41.988 -30.3546 25.7526 -27.7567 -12.0203 TIMING: 44449000 CPU: 29455.6, 0.00897381/step Wall: 29455.6, 0.00897381/step, 13.8371 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44449000 1834.1354 10401.7841 6897.4078 90.5673 -67604.3836 -683.8077 0.0000 0.0000 21895.8357 -27168.4609 309.4211 -49064.2965 -26992.8167 311.3006 -208.5000 -178.8141 311887.1676 -4.8988 -5.1607 PRESSURE: 44449500 529.316 -115.133 -199.619 -115.133 137.366 -27.2794 -199.619 -27.2794 -492.74 GPRESSURE: 44449500 485.381 -25.0332 -271.74 -121.629 275.216 -107.475 -120.493 -72.6048 -541.777 PRESSAVG: 44449500 -15.8654 -6.18831 18.963 -6.18831 101.674 -30.939 18.963 -30.939 -2.36829 GPRESSAVG: 44449500 -16.5099 -6.98014 20.8739 -5.87385 102.181 -30.5143 17.1133 -32.6614 -2.89632 TIMING: 44449500 CPU: 29460.1, 0.00897306/step Wall: 29460.1, 0.00897306/step, 13.8347 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44449500 1903.5338 10322.0088 6820.3743 87.7160 -67675.2694 -605.5042 0.0000 0.0000 22191.2510 -26955.8897 313.5958 -49147.1407 -26774.2509 310.5574 57.9804 72.9398 310369.9863 27.8134 27.5916 WRITING COORDINATES TO DCD FILE AT STEP 44450000 WRITING COORDINATES TO RESTART FILE AT STEP 44450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44450000 -407.448 -213.21 -332.532 -213.21 -565.997 227.949 -332.532 227.949 276.766 GPRESSURE: 44450000 -278.801 -123.237 -213.351 -209.2 -450.214 121.589 -95.9923 167.876 153.934 PRESSAVG: 44450000 -48.2841 3.19584 0.141031 3.19584 14.2509 -46.9694 0.141031 -46.9694 39.039 GPRESSAVG: 44450000 -46.2148 2.35709 -0.471139 4.8273 15.5929 -47.1604 2.1279 -46.0349 35.8965 TIMING: 44450000 CPU: 29464.7, 0.00903174/step Wall: 29464.7, 0.00903174/step, 13.9239 hours remaining, 3744.339844 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: 44450000 1833.2383 10395.7459 6848.7682 89.3167 -68069.7674 -533.7876 0.0000 0.0000 22101.6709 -27334.8149 312.3299 -49436.4858 -27157.9633 312.1837 -232.2266 -191.6938 311320.6886 1.6686 1.7582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44450000 LDB: ============= START OF LOAD BALANCING ============== 29467.5 LDB: ============== END OF LOAD BALANCING =============== 29467.5 LDB: =============== DONE WITH MIGRATION ================ 29467.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29467.9 LDB: Largest compute 280 load 0.040805 is 13.6% of average load 0.301113 LDB: Average compute 0.011396 is 3.8% of average load 0.301113 LDB: TIME 29467.9 LOAD: AVG 0.301113 MAX 0.327028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29467.9 LOAD: AVG 0.301113 MAX 0.327028 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29467.9 LOAD: AVG 0.301113 MAX 0.318851 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29467.9 LDB: =============== DONE WITH MIGRATION ================ 29467.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44450500 -257.364 168.038 235.444 168.038 -120.451 204.936 235.444 204.936 44.1548 GPRESSURE: 44450500 -75.2505 249.72 259.755 281.685 -109.912 115.338 276.283 177.957 11.9425 PRESSAVG: 44450500 -46.3407 37.9808 79.3978 37.9808 57.9126 8.83557 79.3978 8.83557 -7.23158 GPRESSAVG: 44450500 -44.6536 36.0774 81.7645 37.1214 57.0416 10.1194 78.5663 8.77471 -6.57032 TIMING: 44450500 CPU: 29469.2, 0.00902108/step Wall: 29469.2, 0.00902108/step, 13.9062 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44450500 1885.3498 10399.4450 6843.9199 90.3695 -67621.0043 -762.1165 0.0000 0.0000 21832.9111 -27331.1254 308.5319 -49164.0365 -27157.2625 310.8783 -111.2200 -57.7401 311138.2701 1.4468 1.9392 PRESSURE: 44451000 417.745 32.1076 -0.587345 32.1076 390.111 -256.423 -0.587345 -256.423 986.161 GPRESSURE: 44451000 356.922 112.799 138.705 58.8032 404.895 -149.167 -16.5629 -123.809 988.14 PRESSAVG: 44451000 -16.1114 -16.511 32.9809 -16.511 10.7707 -14.164 32.9809 -14.164 23.1358 GPRESSAVG: 44451000 -15.6544 -15.514 34.2737 -19.6397 7.90682 -13.5802 33.0936 -13.8454 22.7725 TIMING: 44451000 CPU: 29473.7, 0.00899592/step Wall: 29473.7, 0.00899592/step, 13.8662 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44451000 1859.2342 10256.8418 6855.6082 86.6475 -67586.6286 -744.4393 0.0000 0.0000 22065.1892 -27207.5470 311.8143 -49272.7362 -27030.8642 310.5925 598.0054 583.3193 309501.0710 5.9317 5.0083 PRESSURE: 44451500 -507.542 -50.0565 -115.841 -50.0565 111.854 315.008 -115.841 315.008 -125.774 GPRESSURE: 44451500 -505.435 25.3646 -176.04 -56.5873 59.2369 167.287 -165.769 233.244 -13.4595 PRESSAVG: 44451500 -31.6442 -10.5395 64.2435 -10.5395 9.95771 -42.992 64.2435 -42.992 18.8232 GPRESSAVG: 44451500 -30.3994 -10.3984 62.7607 -8.87998 10.5863 -41.2419 63.9515 -45.1183 19.1112 TIMING: 44451500 CPU: 29478.1, 0.00893185/step Wall: 29478.1, 0.00893185/step, 13.7662 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44451500 1920.9682 10318.8465 6899.3747 85.4483 -67822.7833 -541.7915 0.0000 0.0000 21806.7624 -27333.1747 308.1624 -49139.9370 -27164.4254 310.6146 -173.8207 -153.2191 311522.0697 -0.9544 -0.2340 LDB: ============= START OF LOAD BALANCING ============== 29481.8 LDB: ============== END OF LOAD BALANCING =============== 29481.8 LDB: =============== DONE WITH MIGRATION ================ 29481.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29482.2 LDB: Largest compute 2511 load 0.038718 is 12.8% of average load 0.301829 LDB: Average compute 0.011360 is 3.8% of average load 0.301829 LDB: TIME 29482.2 LOAD: AVG 0.301829 MAX 0.323303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29482.2 LOAD: AVG 0.301829 MAX 0.323303 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29482.2 LOAD: AVG 0.301829 MAX 0.319494 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29482.2 LDB: =============== DONE WITH MIGRATION ================ 29482.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44452000 -374.839 433.888 -38.4197 433.888 -35.4809 176.447 -38.4197 176.447 -439.543 GPRESSURE: 44452000 -329.673 416.098 85.1026 288.505 -74.6715 172.71 -16.79 132.619 -323.121 PRESSAVG: 44452000 -12.9512 -21.4969 80.514 -21.4969 -68.7168 5.84981 80.514 5.84981 -17.9941 GPRESSAVG: 44452000 -14.2558 -22.4469 81.4831 -19.6641 -70.0589 4.76561 78.7384 4.36652 -15.7627 TIMING: 44452000 CPU: 29482.6, 0.00896432/step Wall: 29482.6, 0.00896433/step, 13.815 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44452000 1927.5169 10221.5593 6844.0904 81.5243 -67623.5600 -660.9913 0.0000 0.0000 21912.5755 -27297.2849 309.6577 -49209.8604 -27126.4548 309.5913 -283.2875 -242.4885 310469.8059 -33.2207 -33.3592 PRESSURE: 44452500 156.607 382.521 -407.729 382.521 322.141 100.063 -407.729 100.063 -161.962 GPRESSURE: 44452500 305.086 254.855 -182.787 496.975 322.99 -12.4001 -323.892 157.804 -160.252 PRESSAVG: 44452500 -25.1165 12.0909 43.1003 12.0909 77.0947 -19.7135 43.1003 -19.7135 -36.0889 GPRESSAVG: 44452500 -25.2629 12.3922 45.2152 11.2142 78.7911 -20.7768 43.0838 -19.6611 -36.7292 TIMING: 44452500 CPU: 29487.1, 0.00890874/step Wall: 29487.1, 0.00890874/step, 13.7281 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44452500 1847.8926 10321.4741 6805.3989 84.1490 -67917.6525 -607.5010 0.0000 0.0000 21980.4045 -27485.8344 310.6162 -49466.2388 -27310.8898 309.5085 105.5951 155.9416 310549.4934 5.2964 5.5997 PRESSURE: 44453000 -1240.33 -200.563 -90.2677 -200.563 203.186 -184.311 -90.2677 -184.311 -363.672 GPRESSURE: 44453000 -1002.32 -213.527 25.3705 -164.909 129.09 -191.41 -88.6991 10.9576 -392.491 PRESSAVG: 44453000 -41.8955 32.2755 72.1708 32.2755 29.7957 9.42938 72.1708 9.42938 56.3208 GPRESSAVG: 44453000 -40.2207 30.1221 71.3058 31.9206 31.1867 11.0369 73.4774 10.4853 57.07 TIMING: 44453000 CPU: 29491.6, 0.00898284/step Wall: 29491.6, 0.00898284/step, 13.8411 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44453000 1899.5819 10331.3138 6864.0100 86.8212 -67683.4471 -748.7606 0.0000 0.0000 21881.8084 -27368.6724 309.2229 -49250.4808 -27198.3822 309.0100 -466.9393 -421.9075 311549.3975 14.7403 16.0120 LDB: ============= START OF LOAD BALANCING ============== 29496.2 LDB: ============== END OF LOAD BALANCING =============== 29496.2 LDB: =============== DONE WITH MIGRATION ================ 29496.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29496.5 LDB: Largest compute 2511 load 0.040927 is 13.5% of average load 0.302428 LDB: Average compute 0.011361 is 3.8% of average load 0.302428 LDB: TIME 29496.5 LOAD: AVG 0.302428 MAX 0.329734 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29496.5 LOAD: AVG 0.302428 MAX 0.329734 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29496.5 LOAD: AVG 0.302428 MAX 0.320393 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29496.5 LDB: =============== DONE WITH MIGRATION ================ 29496.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44453500 -66.3283 -27.8046 -479.917 -27.8046 130.565 -74.3638 -479.917 -74.3638 562.673 GPRESSURE: 44453500 -27.187 95.0818 -423.432 48.592 206.87 -119.815 -342.534 -112.638 519.631 PRESSAVG: 44453500 -58.1549 64.1006 -9.8354 64.1006 1.45981 -30.3663 -9.8354 -30.3663 -21.3746 GPRESSAVG: 44453500 -56.5849 64.5557 -9.8709 64.7813 0.754577 -30.3746 -9.15417 -29.5766 -23.3464 TIMING: 44453500 CPU: 29496, 0.00895149/step Wall: 29496, 0.00895149/step, 13.7915 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44453500 1892.3632 10316.4861 6835.7722 85.0079 -67748.9361 -717.3664 0.0000 0.0000 21737.6804 -27598.9928 307.1861 -49336.6732 -27430.3885 307.9050 208.9699 233.1045 311063.5625 -26.0232 -26.3923 PRESSURE: 44454000 -125.505 -7.42062 90.8219 -7.42062 129.642 -145.855 90.8219 -145.855 207.259 GPRESSURE: 44454000 90.1308 109.678 100.006 45.7986 -3.36541 -195.462 123.95 -204.8 194.68 PRESSAVG: 44454000 -59.8519 10.7093 49.9871 10.7093 48.2668 -41.6045 49.9871 -41.6045 -26.6501 GPRESSAVG: 44454000 -59.6627 11.4202 49.5169 11.8117 50.3436 -42.4468 48.3285 -40.9119 -26.2187 TIMING: 44454000 CPU: 29500.5, 0.0089531/step Wall: 29500.5, 0.0089531/step, 13.7927 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44454000 1810.0750 10415.9967 6863.2484 84.3912 -67783.0500 -702.0086 0.0000 0.0000 21843.9623 -27467.3851 308.6881 -49311.3474 -27298.5504 308.8824 70.4653 93.8151 311478.2612 -12.7451 -11.8460 PRESSURE: 44454500 -430.632 -99.2879 -7.02136 -99.2879 202.812 91.3703 -7.02136 91.3703 -381.208 GPRESSURE: 44454500 -307.448 -231.518 -83.4093 -7.85101 237.633 187.802 -136.294 181.297 -568.705 PRESSAVG: 44454500 -11.7259 4.62728 24.9463 4.62728 22.0514 -20.5744 24.9463 -20.5744 -28.6462 GPRESSAVG: 44454500 -13.6719 4.62619 24.8492 6.51313 21.5946 -20.5408 24.5452 -19.7883 -27.7288 TIMING: 44454500 CPU: 29505, 0.00892354/step Wall: 29505, 0.00892354/step, 13.746 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44454500 1885.7777 10356.5445 6854.2614 74.1217 -67840.7092 -630.3180 0.0000 0.0000 21955.9652 -27344.3567 310.2708 -49300.3218 -27172.6152 308.9405 -203.0095 -212.8399 310442.2952 -6.1069 -6.6020 LDB: ============= START OF LOAD BALANCING ============== 29510.5 LDB: ============== END OF LOAD BALANCING =============== 29510.5 LDB: =============== DONE WITH MIGRATION ================ 29510.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29510.8 LDB: Largest compute 116 load 0.038466 is 12.7% of average load 0.301808 LDB: Average compute 0.011420 is 3.8% of average load 0.301808 LDB: TIME 29510.8 LOAD: AVG 0.301808 MAX 0.327458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29510.8 LOAD: AVG 0.301808 MAX 0.327458 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29510.8 LOAD: AVG 0.301808 MAX 0.31938 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29510.8 LDB: =============== DONE WITH MIGRATION ================ 29510.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44455000 WRITING COORDINATES TO RESTART FILE AT STEP 44455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44455000 -424.492 104.116 123.481 104.116 81.9465 128.879 123.481 128.879 -609.203 GPRESSURE: 44455000 -484.883 5.63969 -23.2394 26.5049 135.686 33.1805 266.698 -21.8553 -548.391 PRESSAVG: 44455000 -18.4944 -34.2482 -27.8547 -34.2482 81.7772 7.58409 -27.8547 7.58409 25.7446 GPRESSAVG: 44455000 -18.4793 -33.8922 -28.0845 -34.5912 82.2778 7.91919 -26.5822 8.73227 26.4765 TIMING: 44455000 CPU: 29509.6, 0.00934747/step Wall: 29509.6, 0.00934747/step, 14.3977 hours remaining, 3744.339844 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: 44455000 1918.8886 10428.8234 6884.5766 80.2387 -67721.1858 -652.6479 0.0000 0.0000 21955.1494 -27106.1569 310.2593 -49061.3064 -26933.4677 310.3976 -317.2496 -299.1961 310122.2869 29.6758 30.0917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44455000 PRESSURE: 44455500 749.836 152.247 -254.094 152.247 164.165 179.385 -254.094 179.385 418.398 GPRESSURE: 44455500 806.031 170.602 -263.378 120.633 282.797 183.294 3.29004 288.401 339.492 PRESSAVG: 44455500 -37.1397 -1.95833 -80.8268 -1.95833 36.3184 -13.5459 -80.8268 -13.5459 -5.94331 GPRESSAVG: 44455500 -37.4143 0.851711 -79.522 -2.35103 37.5582 -14.2451 -81.6334 -12.379 -7.23924 TIMING: 44455500 CPU: 29514.1, 0.0089478/step Wall: 29514.1, 0.0089478/step, 13.7809 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44455500 1865.6704 10410.5024 6820.4189 85.5095 -67913.2606 -481.9160 0.0000 0.0000 22059.1247 -27153.9507 311.7286 -49213.0754 -26986.0305 310.5236 444.1328 476.1067 309921.6519 -2.2549 -2.3651 PRESSURE: 44456000 -466.105 25.7213 176.996 25.7213 200.815 77.6875 176.996 77.6875 312.362 GPRESSURE: 44456000 -321.48 92.0534 93.9501 54.2185 299.22 134.747 62.0242 211.291 136.941 PRESSAVG: 44456000 -6.20831 48.1336 -17.8337 48.1336 56.1252 7.5612 -17.8337 7.5612 15.2017 GPRESSAVG: 44456000 -7.22604 47.6974 -19.7503 46.219 56.9707 6.24886 -19.0372 6.99426 14.3177 TIMING: 44456000 CPU: 29518.6, 0.00896306/step Wall: 29518.6, 0.00896306/step, 13.8031 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44456000 1930.8022 10309.0371 6888.4034 77.3668 -67723.3093 -751.1667 0.0000 0.0000 21928.6865 -27340.1800 309.8853 -49268.8665 -27169.4448 310.6247 15.6904 38.2269 309587.8847 21.7062 21.3541 PRESSURE: 44456500 -56.9857 324.513 -106.083 324.513 -32.2524 -349.807 -106.083 -349.807 313.599 GPRESSURE: 44456500 -75.517 -20.5064 -214.054 287.158 11.2444 -492.066 99.4203 -469.961 336.612 PRESSAVG: 44456500 -25.0855 56.287 -25.915 56.287 51.9193 67.8817 -25.915 67.8817 5.25122 GPRESSAVG: 44456500 -24.5769 57.4352 -25.0427 57.5068 51.9267 68.0233 -23.1067 66.8552 5.00217 TIMING: 44456500 CPU: 29523.1, 0.00902475/step Wall: 29523.1, 0.00902475/step, 13.8969 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44456500 1805.2711 10364.3515 6877.5475 82.5656 -67611.2544 -624.6306 0.0000 0.0000 21898.7659 -27207.3834 309.4625 -49106.1494 -27038.0622 309.7687 74.7868 90.7800 310141.3083 10.6950 10.7840 LDB: ============= START OF LOAD BALANCING ============== 29525.1 LDB: ============== END OF LOAD BALANCING =============== 29525.1 LDB: =============== DONE WITH MIGRATION ================ 29525.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29525.4 LDB: Largest compute 116 load 0.038210 is 12.7% of average load 0.301767 LDB: Average compute 0.011397 is 3.8% of average load 0.301767 LDB: TIME 29525.4 LOAD: AVG 0.301767 MAX 0.324059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29525.4 LOAD: AVG 0.301767 MAX 0.324059 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29525.4 LOAD: AVG 0.301767 MAX 0.319741 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29525.4 LDB: =============== DONE WITH MIGRATION ================ 29525.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44457000 -270.388 -73.1702 -78.9375 -73.1702 -327.547 533.537 -78.9375 533.537 -229.25 GPRESSURE: 44457000 -248.582 -97.9132 -269.837 -35.7751 -293.593 610.972 41.0988 751.119 -202.767 PRESSAVG: 44457000 -43.9682 -42.3681 -27.2948 -42.3681 39.9468 32.0159 -27.2948 32.0159 21.1562 GPRESSAVG: 44457000 -43.9982 -43.5331 -28.7202 -43.9845 38.1936 32.5292 -27.0467 33.6572 21.3161 TIMING: 44457000 CPU: 29527.6, 0.00902416/step Wall: 29527.6, 0.00902416/step, 13.8947 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44457000 1877.6447 10434.1753 6866.8854 83.2457 -67573.9130 -772.0280 0.0000 0.0000 22044.0300 -27039.9599 311.5153 -49083.9899 -26867.1769 310.2232 -275.7286 -248.3141 310945.1485 5.7116 5.1705 PRESSURE: 44457500 335.2 -208.156 -50.8603 -208.156 414.272 -31.5866 -50.8603 -31.5866 158.732 GPRESSURE: 44457500 423.792 -38.9916 80.8376 -147.325 303.01 -10.8002 -23.3123 5.40025 174.562 PRESSAVG: 44457500 -14.4983 -7.91518 -78.1924 -7.91518 -28.3171 18.895 -78.1924 18.895 27.5098 GPRESSAVG: 44457500 -13.9361 -8.01759 -78.0824 -6.71892 -31.2033 19.1109 -78.2912 16.6201 27.4383 TIMING: 44457500 CPU: 29532.2, 0.00907343/step Wall: 29532.2, 0.00907343/step, 13.9693 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44457500 1877.9084 10299.6964 6861.9004 71.0436 -67617.4228 -589.8061 0.0000 0.0000 21636.4855 -27460.1945 305.7561 -49096.6800 -27291.8900 309.6964 302.7348 300.4547 310502.2426 -5.1019 -5.9004 PRESSURE: 44458000 148.903 136.68 304.496 136.68 -383.297 24.8245 304.496 24.8245 -36.8377 GPRESSURE: 44458000 33.032 140.136 192.202 -9.90467 -322.965 -30.4544 229.634 -2.37435 46.6089 PRESSAVG: 44458000 -3.80723 2.24921 10.7136 2.24921 33.6887 23.6435 10.7136 23.6435 16.701 GPRESSAVG: 44458000 -4.56052 2.26228 12.2415 2.8662 36.1944 23.281 12.8658 23.8613 16.021 TIMING: 44458000 CPU: 29536.7, 0.00914279/step Wall: 29536.7, 0.00914279/step, 14.0748 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44458000 1837.4640 10275.5823 6772.3663 75.2610 -67714.6572 -668.8642 0.0000 0.0000 21947.5934 -27475.2543 310.1525 -49422.8478 -27305.5242 308.4502 -90.4105 -81.1079 311442.7998 15.5275 15.8850 LDB: ============= START OF LOAD BALANCING ============== 29539.6 LDB: ============== END OF LOAD BALANCING =============== 29539.6 LDB: =============== DONE WITH MIGRATION ================ 29539.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29540 LDB: Largest compute 116 load 0.038270 is 12.7% of average load 0.302377 LDB: Average compute 0.011370 is 3.8% of average load 0.302377 LDB: TIME 29540 LOAD: AVG 0.302377 MAX 0.331228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29540 LOAD: AVG 0.302377 MAX 0.331228 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29540 LOAD: AVG 0.302377 MAX 0.320423 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29540 LDB: =============== DONE WITH MIGRATION ================ 29540 Info: useSync: 1 useProxySync: 0 PRESSURE: 44458500 -302.158 -135.828 -219.298 -135.828 -84.4383 192.654 -219.298 192.654 -163.64 GPRESSURE: 44458500 -171.501 -189.162 -75.749 -140.082 -69.9054 197.219 -393.029 88.7691 -177.048 PRESSAVG: 44458500 -24.6101 92.1763 45.0874 92.1763 -52.4235 97.6564 45.0874 97.6564 14.8894 GPRESSAVG: 44458500 -22.6397 92.9046 43.4232 92.1763 -55.0971 98.9177 44.9727 97.0831 16.427 TIMING: 44458500 CPU: 29541.3, 0.00906696/step Wall: 29541.3, 0.00906696/step, 13.9568 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44458500 1940.8572 10279.9514 6838.9895 88.2213 -67715.3015 -711.1322 0.0000 0.0000 21834.6825 -27443.7318 308.5569 -49278.4143 -27269.0111 309.2837 -183.4122 -139.4845 310764.9734 -20.7147 -20.4366 PRESSURE: 44459000 -31.693 -278.986 171.271 -278.986 992.075 -244.528 171.271 -244.528 214.265 GPRESSURE: 44459000 266.423 -267.236 226.324 -187.553 900.024 -264.388 162.461 -368.882 108.797 PRESSAVG: 44459000 -1.26478 1.02884 22.8424 1.02884 3.61601 26.5806 22.8424 26.5806 -17.3138 GPRESSAVG: 44459000 -0.777993 2.47017 23.393 1.72906 5.08333 26.6032 23.0343 27.8802 -14.7239 TIMING: 44459000 CPU: 29545.7, 0.0089493/step Wall: 29545.7, 0.0089493/step, 13.7745 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44459000 1831.9061 10219.2141 6906.4404 85.3909 -67662.1749 -569.7451 0.0000 0.0000 21971.9586 -27217.0098 310.4968 -49188.9684 -27042.5653 309.6927 391.5491 425.0812 310940.1999 -4.9875 -3.4729 PRESSURE: 44459500 55.6702 -65.6001 12.1614 -65.6001 -340.072 70.8619 12.1614 70.8619 566.53 GPRESSURE: 44459500 39.1258 -163.281 55.8606 59.3671 -174.575 106.52 27.4672 106.259 478.251 PRESSAVG: 44459500 30.4543 -3.4307 22.8816 -3.4307 -87.6276 19.2031 22.8816 19.2031 -7.82636 GPRESSAVG: 44459500 29.459 -3.84241 22.6164 -3.32468 -87.2983 18.4184 22.0889 17.5462 -9.90025 TIMING: 44459500 CPU: 29550.2, 0.00885741/step Wall: 29550.2, 0.00885741/step, 13.6318 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44459500 1852.6491 10263.8904 6888.9935 74.6802 -67518.4944 -706.4764 0.0000 0.0000 22008.6381 -27136.1195 311.0152 -49144.7576 -26971.1884 309.4051 94.0425 114.2673 310896.1066 -21.6665 -22.5799 LDB: ============= START OF LOAD BALANCING ============== 29553.9 LDB: ============== END OF LOAD BALANCING =============== 29553.9 LDB: =============== DONE WITH MIGRATION ================ 29553.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29554.2 LDB: Largest compute 280 load 0.039086 is 13.0% of average load 0.300813 LDB: Average compute 0.011342 is 3.8% of average load 0.300813 LDB: TIME 29554.2 LOAD: AVG 0.300813 MAX 0.33014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29554.2 LOAD: AVG 0.300813 MAX 0.33014 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29554.3 LOAD: AVG 0.300813 MAX 0.318726 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29554.3 LDB: =============== DONE WITH MIGRATION ================ 29554.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44460000 WRITING COORDINATES TO RESTART FILE AT STEP 44460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44460000 -148.74 6.37478 111.693 6.37478 11.3276 380.742 111.693 380.742 465.494 GPRESSURE: 44460000 43.5245 -281.566 151.33 43.0903 -136.581 368.174 240.202 486.353 419.779 PRESSAVG: 44460000 7.23131 -7.35969 -37.1669 -7.35969 -75.3589 107.346 -37.1669 107.346 4.40808 GPRESSAVG: 44460000 7.87725 -8.12792 -36.8691 -3.47298 -76.4743 107.45 -34.2399 107.842 4.16765 TIMING: 44460000 CPU: 29554.7, 0.00898219/step Wall: 29554.7, 0.00898219/step, 13.8226 hours remaining, 3744.339844 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: 44460000 1859.4300 10397.4399 6870.8670 80.2456 -67732.0686 -566.2475 0.0000 0.0000 21935.2534 -27155.0803 309.9781 -49090.3337 -26982.1176 310.1722 109.3605 108.9072 312177.5651 -21.2398 -21.4765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44460000 PRESSURE: 44460500 -9.31231 239.143 -131.941 239.143 374.27 -189.036 -131.941 -189.036 79.3456 GPRESSURE: 44460500 40.3103 465.326 153.738 165.543 357.592 -259.279 48.351 -155.403 118.584 PRESSAVG: 44460500 38.0184 -23.4119 -38.8503 -23.4119 -105.139 24.2491 -38.8503 24.2491 31.0198 GPRESSAVG: 44460500 39.6926 -23.015 -36.4176 -24.6617 -104.39 25.3921 -38.489 22.8273 30.3638 TIMING: 44460500 CPU: 29559.1, 0.00893997/step Wall: 29559.1, 0.00893997/step, 13.7564 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44460500 1818.9666 10364.5126 6847.7614 77.8866 -67563.8638 -563.4256 0.0000 0.0000 22005.5394 -27012.6228 310.9714 -49018.1623 -26839.1926 310.8021 148.1010 172.1623 312839.8622 -12.0336 -11.4447 PRESSURE: 44461000 47.1653 -25.1695 -279.472 -25.1695 9.99088 300.275 -279.472 300.275 -400.272 GPRESSURE: 44461000 -3.89932 37.0734 -183.594 23.0894 66.2054 236.437 -278.02 189.057 -342.557 PRESSAVG: 44461000 22.5869 12.8733 26.2407 12.8733 8.03093 32.5904 26.2407 32.5904 9.597 GPRESSAVG: 44461000 22.3942 10.9676 28.0171 11.2214 6.11682 33.09 26.8276 32.4933 11.1115 TIMING: 44461000 CPU: 29563.6, 0.00895971/step Wall: 29563.6, 0.0089597/step, 13.7855 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44461000 1859.7624 10396.7950 6867.3769 74.4684 -67662.8731 -510.3975 0.0000 0.0000 21935.1273 -27039.7406 309.9764 -48974.8679 -26868.3788 310.4687 -114.3720 -93.4171 311274.4524 13.4049 13.2075 LDB: ============= START OF LOAD BALANCING ============== 29568.3 LDB: ============== END OF LOAD BALANCING =============== 29568.3 LDB: =============== DONE WITH MIGRATION ================ 29568.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29568.6 LDB: Largest compute 280 load 0.037708 is 12.5% of average load 0.300839 LDB: Average compute 0.011377 is 3.8% of average load 0.300839 LDB: TIME 29568.6 LOAD: AVG 0.300839 MAX 0.329918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29568.6 LOAD: AVG 0.300839 MAX 0.329918 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29568.6 LOAD: AVG 0.300839 MAX 0.318845 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29568.6 LDB: =============== DONE WITH MIGRATION ================ 29568.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44461500 -15.2412 591.931 82.6264 591.931 -219.448 397.629 82.6264 397.629 -525.051 GPRESSURE: 44461500 71.6462 514.16 45.2877 553.968 -196.835 199.902 220.711 393.423 -531.123 PRESSAVG: 44461500 85.4564 20.8707 -54.2776 20.8707 -34.0481 2.76016 -54.2776 2.76016 11.0497 GPRESSAVG: 44461500 84.7167 20.8969 -55.3957 20.1255 -32.8035 2.62214 -56.0929 2.46059 11.698 TIMING: 44461500 CPU: 29568.1, 0.00899482/step Wall: 29568.1, 0.00899482/step, 13.8383 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44461500 1825.7408 10229.3545 6874.3146 87.4259 -67392.0106 -709.6079 0.0000 0.0000 21910.7100 -27174.0727 309.6313 -49084.7826 -27009.5526 310.2308 -253.2469 -218.7708 311413.7939 20.8193 21.2037 PRESSURE: 44462000 208.924 267.051 -340.23 267.051 -34.2031 -32.7275 -340.23 -32.7275 -3.01991 GPRESSURE: 44462000 247.231 140.002 -270.885 283.341 -15.644 -101.307 -219.992 2.81493 -26.8009 PRESSAVG: 44462000 50.5076 24.879 -33.4724 24.879 -2.93148 19.4291 -33.4724 19.4291 22.9913 GPRESSAVG: 44462000 50.1321 25.9372 -31.7592 25.668 -1.20959 19.0682 -33.5011 17.9139 21.9462 TIMING: 44462000 CPU: 29572.6, 0.00894185/step Wall: 29572.6, 0.00894185/step, 13.7555 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44462000 1877.8266 10388.9989 6888.3341 84.1070 -67886.6214 -526.7404 0.0000 0.0000 21888.6828 -27285.4124 309.3200 -49174.0951 -27119.2714 309.9459 57.2336 68.2620 310451.4488 23.5225 23.6229 PRESSURE: 44462500 194.271 234.111 96.544 234.111 -288.705 641.173 96.544 641.173 -64.7294 GPRESSURE: 44462500 143.96 328.839 97.6174 133.86 -146.922 346.157 39.0728 694.683 -14.9686 PRESSAVG: 44462500 29.5742 65.0749 -30.7453 65.0749 -36.8985 59.2031 -30.7453 59.2031 29.7529 GPRESSAVG: 44462500 31.1784 62.7487 -30.4703 64.8192 -37.5368 59.7605 -31.5296 60.1798 29.5433 TIMING: 44462500 CPU: 29577, 0.00891324/step Wall: 29577, 0.00891324/step, 13.7103 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44462500 1881.5178 10302.8127 6862.3760 83.9080 -67569.4977 -681.9760 0.0000 0.0000 21976.2267 -27144.6325 310.5572 -49120.8592 -26963.2252 308.4603 -53.0545 -5.9767 312212.4686 7.4762 7.7283 LDB: ============= START OF LOAD BALANCING ============== 29582.5 LDB: ============== END OF LOAD BALANCING =============== 29582.5 LDB: =============== DONE WITH MIGRATION ================ 29582.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29582.9 LDB: Largest compute 116 load 0.037807 is 12.6% of average load 0.300244 LDB: Average compute 0.011328 is 3.8% of average load 0.300244 LDB: TIME 29582.9 LOAD: AVG 0.300244 MAX 0.328608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29582.9 LOAD: AVG 0.300244 MAX 0.328608 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29582.9 LOAD: AVG 0.300244 MAX 0.317362 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29582.9 LDB: =============== DONE WITH MIGRATION ================ 29582.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44463000 333.734 -213.728 -5.77641 -213.728 -81.2382 -58.3985 -5.77641 -58.3985 -48.7092 GPRESSURE: 44463000 328.665 48.7785 81.2194 -305.674 32.6199 -23.8106 -251.905 -241.158 -160.1 PRESSAVG: 44463000 -37.7685 11.1894 -98.117 11.1894 55.624 21.0382 -98.117 21.0382 12.5219 GPRESSAVG: 44463000 -37.6296 12.9058 -97.8752 10.5066 55.844 22.1039 -99.4083 21.4544 14.1901 TIMING: 44463000 CPU: 29581.5, 0.00887077/step Wall: 29581.5, 0.00887077/step, 13.6437 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44463000 1841.5441 10346.6883 6844.6892 88.4633 -67747.2388 -600.4500 0.0000 0.0000 22098.4726 -27127.8313 312.2847 -49226.3039 -26952.2041 310.6607 67.9290 67.0617 312383.9915 10.1258 10.8015 PRESSURE: 44463500 209.514 160.251 -296.47 160.251 -27.6289 265.238 -296.47 265.238 -121.624 GPRESSURE: 44463500 269.225 2.16952 -357.729 133.544 -30.363 360.63 -187.806 292.584 -132.269 PRESSAVG: 44463500 65.1464 -34.7722 -12.3039 -34.7722 -35.9619 36.3599 -12.3039 36.3599 8.58212 GPRESSAVG: 44463500 65.3322 -35.1291 -12.8275 -33.1879 -36.0682 38.9481 -10.5787 34.3802 6.81773 TIMING: 44463500 CPU: 29585.9, 0.00882701/step Wall: 29585.9, 0.00882702/step, 13.5752 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44463500 1861.2346 10347.0386 6878.6337 81.3456 -67947.1836 -446.7026 0.0000 0.0000 22008.4154 -27217.2184 311.0120 -49225.6338 -27054.9704 311.1414 20.0872 35.5310 311871.5010 12.5889 12.0273 PRESSURE: 44464000 10.9973 -512.049 242.435 -512.049 793.208 262.768 242.435 262.768 589.295 GPRESSURE: 44464000 214.552 -661.839 123.219 -419.412 646.287 160.779 208.818 249.98 624.868 PRESSAVG: 44464000 -11.8133 -53.6381 15.4401 -53.6381 -69.6198 -6.5208 15.4401 -6.5208 2.56876 GPRESSAVG: 44464000 -11.8401 -55.7813 14.8186 -52.6481 -70.8864 -8.6853 13.411 -6.78278 2.71984 TIMING: 44464000 CPU: 29590.3, 0.00885146/step Wall: 29590.3, 0.00885146/step, 13.6116 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44464000 1880.5284 10294.1846 6892.9105 74.8389 -67883.0972 -596.3460 0.0000 0.0000 21909.5855 -27427.3952 309.6154 -49336.9807 -27261.8905 310.2926 464.5000 495.2353 310031.1904 -26.2881 -26.6689 PRESSURE: 44464500 46.0929 68.4181 126.755 68.4181 262.414 -100.988 126.755 -100.988 -153.825 GPRESSURE: 44464500 -49.3199 109.078 134.991 80.5001 272.238 99.639 135.799 -138.125 -56.856 PRESSAVG: 44464500 8.92846 -86.9473 20.3437 -86.9473 -24.8557 44.595 20.3437 44.595 -13.1842 GPRESSAVG: 44464500 7.84285 -85.9094 21.2945 -86.549 -24.4544 43.4313 19.8798 45.3275 -11.6418 TIMING: 44464500 CPU: 29594.7, 0.00885495/step Wall: 29594.7, 0.00885495/step, 13.6157 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44464500 1854.8442 10470.2541 6846.2885 71.5029 -67883.6786 -508.9925 0.0000 0.0000 21884.5912 -27265.1902 309.2622 -49149.7814 -27088.6433 309.4574 51.5607 55.3539 311229.7829 -9.7038 -9.4178 LDB: ============= START OF LOAD BALANCING ============== 29596.7 LDB: ============== END OF LOAD BALANCING =============== 29596.7 LDB: =============== DONE WITH MIGRATION ================ 29596.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29597 LDB: Largest compute 130 load 0.036423 is 12.1% of average load 0.301383 LDB: Average compute 0.011370 is 3.8% of average load 0.301383 LDB: TIME 29597 LOAD: AVG 0.301383 MAX 0.327804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29597 LOAD: AVG 0.301383 MAX 0.327804 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29597 LOAD: AVG 0.301383 MAX 0.319443 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29597 LDB: =============== DONE WITH MIGRATION ================ 29597 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44465000 WRITING COORDINATES TO RESTART FILE AT STEP 44465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44465000 546.729 -57.0491 105.794 -57.0491 -227.879 301.15 105.794 301.15 4.34016 GPRESSURE: 44465000 442.7 -132.22 -36.6136 148.071 -114.713 315.232 38.9753 60.6969 66.8171 PRESSAVG: 44465000 61.9054 -34.8616 -13.8664 -34.8616 -47.4055 28.0824 -13.8664 28.0824 2.96422 GPRESSAVG: 44465000 63.2447 -36.4774 -13.8752 -32.3107 -47.052 28.0474 -12.3304 26.4817 4.69734 TIMING: 44465000 CPU: 29599.2, 0.00893432/step Wall: 29599.2, 0.00893432/step, 13.7365 hours remaining, 3744.339844 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: 44465000 1874.3772 10272.2280 6846.1654 76.5388 -67845.7589 -486.3287 0.0000 0.0000 21959.1118 -27303.6664 310.3153 -49262.7782 -27133.0787 310.1900 107.7301 131.6012 311610.7709 5.8214 6.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44465000 PRESSURE: 44465500 -41.1529 -524.887 -41.2661 -524.887 -690.105 -117.622 -41.2661 -117.622 -430.652 GPRESSURE: 44465500 -146.887 -323.687 -20.5699 -455.922 -543.825 -77.3877 -238.392 -224.271 -398.184 PRESSAVG: 44465500 91.4731 -22.5427 -0.983639 -22.5427 -102.268 2.30016 -0.983639 2.30016 18.2238 GPRESSAVG: 44465500 90.0692 -22.5236 -0.612488 -26.0575 -101.492 1.30447 -0.681172 1.49344 18.5153 TIMING: 44465500 CPU: 29603.6, 0.0088908/step Wall: 29603.6, 0.0088908/step, 13.6684 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44465500 1906.0696 10411.9602 6908.2473 78.7198 -67721.1242 -711.1443 0.0000 0.0000 21916.2421 -27211.0296 309.7095 -49127.2717 -27038.3594 310.4726 -387.3032 -362.9652 310779.8468 2.4764 2.3643 PRESSURE: 44466000 284.403 -195.586 -27.1595 -195.586 -300.17 276.429 -27.1595 276.429 463.562 GPRESSURE: 44466000 125.686 87.8623 83.9216 5.77621 -224.032 273.04 -25.7165 118.036 602.956 PRESSAVG: 44466000 63.0396 1.1689 -23.4133 1.1689 -91.3843 12.3032 -23.4133 12.3032 -0.0107667 GPRESSAVG: 44466000 64.1372 2.84603 -24.2078 0.864677 -91.2692 12.5852 -23.0316 12.9612 0.324779 TIMING: 44466000 CPU: 29608.1, 0.00892012/step Wall: 29608.1, 0.00892012/step, 13.7122 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44466000 1851.3992 10412.0415 6914.1706 78.8040 -67895.1227 -574.7191 0.0000 0.0000 22021.1507 -27192.2759 311.1920 -49213.4266 -27013.7479 311.4599 149.2648 168.2032 311030.0673 -9.4518 -8.9357 LDB: ============= START OF LOAD BALANCING ============== 29610.9 LDB: ============== END OF LOAD BALANCING =============== 29610.9 LDB: =============== DONE WITH MIGRATION ================ 29610.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29611.3 LDB: Largest compute 114 load 0.037643 is 12.5% of average load 0.301114 LDB: Average compute 0.011382 is 3.8% of average load 0.301114 LDB: TIME 29611.3 LOAD: AVG 0.301114 MAX 0.328017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29611.3 LOAD: AVG 0.301114 MAX 0.328017 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29611.3 LOAD: AVG 0.301114 MAX 0.319123 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29611.3 LDB: =============== DONE WITH MIGRATION ================ 29611.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44466500 -598.621 201.297 -9.91187 201.297 -415.641 21.104 -9.91187 21.104 -115.596 GPRESSURE: 44466500 -613.708 168.306 140.823 51.4007 -149.56 -109.8 -141.214 85.3917 -231.756 PRESSAVG: 44466500 14.5459 26.0971 -0.807962 26.0971 26.8989 14.1567 -0.807962 14.1567 25.9065 GPRESSAVG: 44466500 15.3996 25.7082 -0.0546559 26.3661 28.1352 13.3978 0.252214 15.6317 23.6471 TIMING: 44466500 CPU: 29612.6, 0.00890378/step Wall: 29612.6, 0.00890378/step, 13.6858 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44466500 1921.7782 10396.7556 6897.1482 72.3888 -67574.5265 -771.6377 0.0000 0.0000 21924.3831 -27133.7104 309.8245 -49058.0934 -26963.0144 310.1013 -376.6190 -331.6745 309519.9855 22.4504 22.3939 PRESSURE: 44467000 290.658 -425.467 -61.7314 -425.467 245.979 42.405 -61.7314 42.405 -421.714 GPRESSURE: 44467000 373.181 -370.76 -76.2682 -385.143 165.125 -15.2813 -191.237 107.002 -346.422 PRESSAVG: 44467000 35.197 9.97864 -1.95644 9.97864 19.046 -17.0256 -1.95644 -17.0256 2.04529 GPRESSAVG: 44467000 37.981 7.35571 -2.67813 10.0744 18.684 -16.2812 -1.94338 -15.4335 2.47806 TIMING: 44467000 CPU: 29617, 0.00894512/step Wall: 29617, 0.00894512/step, 13.7482 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44467000 1872.9252 10409.5729 6885.3192 77.8521 -67588.3765 -758.8050 0.0000 0.0000 21942.6291 -27158.8829 310.0824 -49101.5121 -26990.1155 311.2532 38.3078 63.9613 310409.2931 18.7628 19.7144 PRESSURE: 44467500 -126.548 -51.5519 -89.0317 -51.5519 -516.055 -57.7435 -89.0317 -57.7435 -529.866 GPRESSURE: 44467500 -37.51 -42.6846 93.8611 -65.1163 -412.54 -96.305 -211.55 112.118 -604.161 PRESSAVG: 44467500 -24.3518 10.6532 -95.554 10.6532 -27.5536 9.55911 -95.554 9.55911 -18.0323 GPRESSAVG: 44467500 -24.3863 9.52029 -93.2964 12.6235 -28.2594 10.9833 -95.867 8.73345 -18.4057 TIMING: 44467500 CPU: 29621.5, 0.00889955/step Wall: 29621.5, 0.00889955/step, 13.6769 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44467500 1927.8338 10405.0687 6904.1430 67.2537 -67608.0658 -623.7528 0.0000 0.0000 21939.7860 -26987.7332 310.0422 -48927.5192 -26811.0375 311.7432 -390.8230 -351.4036 312225.6014 -23.3126 -23.6838 LDB: ============= START OF LOAD BALANCING ============== 29625.2 LDB: ============== END OF LOAD BALANCING =============== 29625.2 LDB: =============== DONE WITH MIGRATION ================ 29625.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29625.6 LDB: Largest compute 1354 load 0.040035 is 13.3% of average load 0.301729 LDB: Average compute 0.011344 is 3.8% of average load 0.301729 LDB: TIME 29625.6 LOAD: AVG 0.301729 MAX 0.32604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29625.6 LOAD: AVG 0.301729 MAX 0.32604 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29625.6 LOAD: AVG 0.301729 MAX 0.319721 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29625.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 29625.6 PRESSURE: 44468000 -290.315 -71.5629 -412.428 -71.5629 -533.169 -415.378 -412.428 -415.378 110.969 GPRESSURE: 44468000 -136.458 19.3509 -302.962 -57.9664 -616.042 -309.246 -264.194 -433.489 149.313 PRESSAVG: 44468000 35.8243 -37.4056 -44.3127 -37.4056 -26.7031 -4.46518 -44.3127 -4.46518 29.2952 GPRESSAVG: 44468000 34.3163 -36.9296 -40.5804 -36.9615 -27.7494 -3.74599 -43.579 -5.17485 29.746 TIMING: 44468000 CPU: 29626, 0.00895273/step Wall: 29626, 0.00895273/step, 13.7574 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44468000 1846.1671 10363.5644 6896.8677 91.3288 -67727.5547 -631.4303 0.0000 0.0000 22102.1240 -27058.9331 312.3363 -49161.0571 -26890.8319 311.4748 -237.5050 -201.0623 310898.3646 12.8054 12.1043 PRESSURE: 44468500 64.7015 -178.568 5.42914 -178.568 232.465 348.29 5.42914 348.29 227.586 GPRESSURE: 44468500 32.1236 -107.535 34.1205 -436.794 379.865 91.673 158.722 349.964 260.254 PRESSAVG: 44468500 24.5292 1.57731 -15.8875 1.57731 -10.4082 -17.5937 -15.8875 -17.5937 -7.08818 GPRESSAVG: 44468500 25.1517 2.72734 -16.285 2.12418 -9.48644 -17.8793 -16.0512 -15.8964 -7.87502 TIMING: 44468500 CPU: 29630.4, 0.00890598/step Wall: 29630.4, 0.00890598/step, 13.6843 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44468500 1848.0377 10344.2100 6892.5843 81.1251 -67714.6523 -679.9860 0.0000 0.0000 22004.8818 -27223.7994 310.9621 -49228.6812 -27059.0515 311.5542 174.9175 224.0809 310359.5819 2.3443 2.5967 PRESSURE: 44469000 -571.537 42.8507 214.593 42.8507 -448.576 317.798 214.593 317.798 -374.189 GPRESSURE: 44469000 -589.793 84.7022 140.298 -9.64475 -305.28 225.881 212.844 175.23 -374.322 PRESSAVG: 44469000 -6.46009 -73.9665 30.9711 -73.9665 12.7579 21.0445 30.9711 21.0445 -34.3331 GPRESSAVG: 44469000 -6.41008 -75.3468 30.8592 -71.9245 12.9011 22.7083 29.8353 19.9969 -33.3178 TIMING: 44469000 CPU: 29634.8, 0.00887737/step Wall: 29634.8, 0.00887738/step, 13.6391 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44469000 1875.5223 10369.4955 6830.2903 82.4861 -67434.7651 -920.9011 0.0000 0.0000 21940.4998 -27257.3722 310.0523 -49197.8720 -27091.0871 310.1507 -464.7676 -423.1318 309152.7597 -9.3451 -8.9423 LDB: ============= START OF LOAD BALANCING ============== 29639.5 LDB: ============== END OF LOAD BALANCING =============== 29639.5 LDB: =============== DONE WITH MIGRATION ================ 29639.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29639.8 LDB: Largest compute 280 load 0.037419 is 12.4% of average load 0.302910 LDB: Average compute 0.011447 is 3.8% of average load 0.302910 LDB: TIME 29639.8 LOAD: AVG 0.30291 MAX 0.326201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29639.8 LOAD: AVG 0.30291 MAX 0.326201 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29639.8 LOAD: AVG 0.30291 MAX 0.320562 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29639.8 LDB: =============== DONE WITH MIGRATION ================ 29639.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44469500 -423.674 -75.6339 61.1379 -75.6339 -285.261 157.449 61.1379 157.449 367.327 GPRESSURE: 44469500 -332.752 -7.85334 183.043 -27.7752 -340.23 171.08 -87.8241 265.327 379.226 PRESSAVG: 44469500 -55.2053 -39.1519 10.5636 -39.1519 15.0718 -3.60305 10.5636 -3.60305 -12.9278 GPRESSAVG: 44469500 -56.2718 -38.1299 9.1892 -41.4455 14.8396 -2.26935 10.9071 -3.37952 -11.4233 TIMING: 44469500 CPU: 29639.3, 0.00897198/step Wall: 29639.3, 0.00897198/step, 13.7832 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44469500 1879.5949 10319.2699 6815.9548 77.6204 -67485.0318 -809.5788 0.0000 0.0000 21887.4579 -27314.7127 309.3027 -49202.1706 -27147.0458 310.1215 -113.8694 -97.9183 310386.0533 -17.6871 -17.6185 WRITING COORDINATES TO DCD FILE AT STEP 44470000 WRITING COORDINATES TO RESTART FILE AT STEP 44470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44470000 -189.103 467.788 -174.687 467.788 -200.006 -74.6097 -174.687 -74.6097 153.649 GPRESSURE: 44470000 -166.344 335.915 -64.4669 482.048 -268.656 -122.379 133.605 -235.046 289.133 PRESSAVG: 44470000 11.9471 -74.8976 29.7379 -74.8976 -24.2462 -11.1218 29.7379 -11.1218 9.28799 GPRESSAVG: 44470000 12.2131 -78.6659 32.763 -74.9705 -21.5994 -12.0746 28.6997 -11.7188 9.65339 TIMING: 44470000 CPU: 29643.8, 0.00898402/step Wall: 29643.8, 0.00898402/step, 13.8004 hours remaining, 3744.339844 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: 44470000 1825.2396 10206.7563 6848.0729 76.8402 -67253.5790 -923.4219 0.0000 0.0000 21984.0476 -27236.0442 310.6677 -49220.0918 -27061.8549 309.5901 -78.4867 -48.6226 310085.4671 -1.0037 0.0890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44470000 PRESSURE: 44470500 -764.469 168.193 112.568 168.193 -451.645 280.716 112.568 280.716 27.6292 GPRESSURE: 44470500 -674.873 267.825 98.1449 296.522 -514.332 219.37 2.93283 347.466 82.4989 PRESSAVG: 44470500 -41.3564 -13.6495 -9.40301 -13.6495 38.3613 72.4121 -9.40301 72.4121 -7.92788 GPRESSAVG: 44470500 -41.0789 -13.6845 -10.6886 -14.6988 39.0804 72.3024 -11.791 70.7981 -8.56172 TIMING: 44470500 CPU: 29648.3, 0.00891503/step Wall: 29648.3, 0.00891503/step, 13.6932 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44470500 1840.7061 10296.8442 6795.0113 79.1840 -67379.0400 -879.9929 0.0000 0.0000 21909.6542 -27337.6332 309.6164 -49247.2874 -27162.3502 309.7902 -396.1617 -368.9021 311105.9708 -3.6410 -3.5201 LDB: ============= START OF LOAD BALANCING ============== 29653.8 LDB: ============== END OF LOAD BALANCING =============== 29653.8 LDB: =============== DONE WITH MIGRATION ================ 29653.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29654.1 LDB: Largest compute 2510 load 0.036820 is 12.2% of average load 0.302570 LDB: Average compute 0.011393 is 3.8% of average load 0.302570 LDB: TIME 29654.1 LOAD: AVG 0.30257 MAX 0.333024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29654.1 LOAD: AVG 0.30257 MAX 0.333024 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29654.1 LOAD: AVG 0.30257 MAX 0.32008 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29654.1 LDB: =============== DONE WITH MIGRATION ================ 29654.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44471000 -29.008 286.382 231.394 286.382 -117.178 -126.729 231.394 -126.729 -48.3795 GPRESSURE: 44471000 -100.751 212.457 66.0831 351.693 -121.647 -105.922 47.8928 -154.802 32.2008 PRESSAVG: 44471000 -0.572522 1.63549 -17.192 1.63549 -39.9211 -0.0712152 -17.192 -0.0712152 9.71406 GPRESSAVG: 44471000 -1.36455 1.31957 -18.2784 2.70638 -41.2383 0.539106 -17.7847 -1.45061 10.9573 TIMING: 44471000 CPU: 29652.7, 0.00890818/step Wall: 29652.7, 0.00890818/step, 13.6815 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44471000 1872.7221 10370.8649 6798.5299 88.0828 -67268.7799 -915.1648 0.0000 0.0000 21961.4769 -27092.2683 310.3487 -49053.7451 -26919.0942 309.1646 -64.8551 -63.3989 310970.2085 -10.2599 -10.5485 PRESSURE: 44471500 218.765 9.79282 -150.502 9.79282 15.0353 -120.027 -150.502 -120.027 29.1868 GPRESSURE: 44471500 219.17 89.741 -83.5563 -34.5747 145.319 -30.8341 -79.5315 -192.048 -27.1589 PRESSAVG: 44471500 21.7739 -15.0777 -1.76462 -15.0777 -19.9478 53.2854 -1.76462 53.2854 -1.90003 GPRESSAVG: 44471500 20.6472 -14.8207 -1.24588 -15.1885 -19.6703 53.2281 -1.83865 53.8633 -0.885397 TIMING: 44471500 CPU: 29657.2, 0.0089751/step Wall: 29657.2, 0.0089751/step, 13.783 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44471500 1886.3818 10427.7801 6875.7822 73.3758 -67725.2119 -556.1990 0.0000 0.0000 21967.0851 -27051.0060 310.4280 -49018.0910 -26884.6074 310.7305 87.6623 112.4434 310466.4364 -0.0246 0.0305 PRESSURE: 44472000 60.1708 613.521 135.012 613.521 -263.417 14.0736 135.012 14.0736 -67.587 GPRESSURE: 44472000 22.3697 639.208 64.4382 468.549 -104.287 -91.8509 100.921 -180.096 -150.35 PRESSAVG: 44472000 41.9668 56.6716 24.0071 56.6716 3.07371 2.38606 24.0071 2.38606 36.3087 GPRESSAVG: 44472000 43.1899 56.1799 23.3811 56.2314 1.9094 0.680141 24.553 2.76667 35.3296 TIMING: 44472000 CPU: 29661.7, 0.00897469/step Wall: 29661.7, 0.00897469/step, 13.7811 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44472000 1868.8776 10257.7662 6866.1597 95.5225 -67590.4345 -620.7036 0.0000 0.0000 21933.8403 -27188.9718 309.9582 -49122.8121 -27014.7177 310.6189 -90.2777 -77.4226 311606.3224 27.1164 26.8096 PRESSURE: 44472500 -479.398 -190.781 43.2557 -190.781 -1.36493 -24.5431 43.2557 -24.5431 -630.464 GPRESSURE: 44472500 -622.315 -130.568 -30.0231 10.1405 73.0898 -107.53 111.585 161.648 -511.261 PRESSAVG: 44472500 -28.65 -5.62161 31.5338 -5.62161 -32.1804 9.44382 31.5338 9.44382 2.78745 GPRESSAVG: 44472500 -28.641 -3.39069 30.6558 -6.63081 -32.0422 10.8152 31.6017 10.3199 3.71772 TIMING: 44472500 CPU: 29666.2, 0.00900227/step Wall: 29666.2, 0.00900227/step, 13.8222 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44472500 1854.3596 10386.9457 6856.9832 80.9908 -67379.4704 -873.4167 0.0000 0.0000 21777.6608 -27295.9469 307.7511 -49073.6077 -27123.0677 310.9620 -370.4092 -353.4952 311278.1766 -19.3476 -18.9885 LDB: ============= START OF LOAD BALANCING ============== 29668.2 LDB: ============== END OF LOAD BALANCING =============== 29668.2 LDB: =============== DONE WITH MIGRATION ================ 29668.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29668.5 LDB: Largest compute 2566 load 0.036779 is 12.2% of average load 0.300766 LDB: Average compute 0.011355 is 3.8% of average load 0.300766 LDB: TIME 29668.5 LOAD: AVG 0.300766 MAX 0.322851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29668.5 LOAD: AVG 0.300766 MAX 0.322851 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29668.5 LOAD: AVG 0.300766 MAX 0.318667 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29668.5 LDB: =============== DONE WITH MIGRATION ================ 29668.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44473000 -456.441 -187.197 -327.958 -187.197 199.038 13.1305 -327.958 13.1305 -215.192 GPRESSURE: 44473000 -255.189 -258.662 -399.954 -39.4989 36.1486 64.9712 -500.882 -16.9337 -289.517 PRESSAVG: 44473000 26.0281 -5.75911 -78.0286 -5.75911 -10.8697 42.1031 -78.0286 42.1031 1.06266 GPRESSAVG: 44473000 26.1777 -8.68859 -78.8435 -6.114 -15.0657 42.95 -78.1389 40.9825 2.17238 TIMING: 44473000 CPU: 29670.7, 0.00900169/step Wall: 29670.7, 0.00900169/step, 13.8201 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44473000 1907.5053 10311.3049 6879.3819 87.5092 -67689.6110 -564.2696 0.0000 0.0000 21959.9449 -27108.2343 310.3271 -49068.1792 -26933.4974 310.0655 -157.5318 -169.5190 312332.5878 5.4070 4.4281 PRESSURE: 44473500 252.306 91.4195 629.59 91.4195 744.933 -26.1808 629.59 -26.1808 -330.651 GPRESSURE: 44473500 266.576 151.199 605.844 -93.7357 666.465 -171.386 628.157 100.28 -142.238 PRESSAVG: 44473500 -0.393679 40.1573 15.8047 40.1573 0.385503 19.8627 15.8047 19.8627 28.499 GPRESSAVG: 44473500 -1.19634 41.8391 15.5983 39.061 2.74389 19.746 14.9734 22.1865 29.2421 TIMING: 44473500 CPU: 29675.2, 0.00897597/step Wall: 29675.2, 0.00897597/step, 13.7794 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44473500 1814.8180 10361.8045 6760.4384 68.6728 -67705.0898 -487.5974 0.0000 0.0000 21923.1558 -27263.7977 309.8072 -49186.9535 -27085.2252 310.4688 222.1963 263.6008 310992.3008 9.4970 10.2632 PRESSURE: 44474000 65.6726 98.6535 186.969 98.6535 -332.996 -151.847 186.969 -151.847 -417.002 GPRESSURE: 44474000 64.5948 98.8509 227.804 234.274 -528.269 -295.324 327.402 168.286 -212.873 PRESSAVG: 44474000 39.4158 13.4015 -4.58406 13.4015 -18.3894 28.5176 -4.58406 28.5176 -5.73699 GPRESSAVG: 44474000 39.1587 12.8235 -5.02178 13.3288 -18.8516 29.8815 -5.36509 28.3468 -5.09291 TIMING: 44474000 CPU: 29679.7, 0.00896111/step Wall: 29679.7, 0.00896111/step, 13.7553 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44474000 1815.4497 10382.8873 6900.8921 88.7200 -67506.5234 -734.3785 0.0000 0.0000 21850.9674 -27201.9854 308.7871 -49052.9528 -27025.9872 310.2411 -228.1085 -225.5159 311105.8528 5.0965 5.0714 LDB: ============= START OF LOAD BALANCING ============== 29682.5 LDB: ============== END OF LOAD BALANCING =============== 29682.5 LDB: =============== DONE WITH MIGRATION ================ 29682.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29682.9 LDB: Largest compute 104 load 0.039732 is 13.2% of average load 0.301058 LDB: Average compute 0.011366 is 3.8% of average load 0.301058 LDB: TIME 29682.9 LOAD: AVG 0.301058 MAX 0.328103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3744.34 MB LDB: TIME 29682.9 LOAD: AVG 0.301058 MAX 0.328103 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: TIME 29682.9 LOAD: AVG 0.301058 MAX 0.319 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3744.34 MB LDB: ============== END OF LOAD BALANCING =============== 29682.9 LDB: =============== DONE WITH MIGRATION ================ 29682.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44474500 -413.802 -96.1969 181.779 -96.1969 294.651 -122.868 181.779 -122.868 209.064 GPRESSURE: 44474500 -352.823 -133.164 159.673 -162.458 481.09 9.08595 364.716 -107.715 12.0566 PRESSAVG: 44474500 75.3544 -47.5262 34.3542 -47.5262 -0.146189 -3.09617 34.3542 -3.09617 -30.2797 GPRESSAVG: 44474500 75.6996 -46.131 32.7009 -46.6079 0.234667 -4.01605 35.5162 -4.60862 -30.797 TIMING: 44474500 CPU: 29684.2, 0.009005/step Wall: 29684.2, 0.009005/step, 13.8214 hours remaining, 3744.339844 MB of memory in use. ENERGY: 44474500 1866.3522 10403.1458 6857.6831 92.4072 -67699.3055 -740.6146 0.0000 0.0000 22031.6293 -27188.7024 311.3401 -49220.3317 -27015.8367 310.4546 29.9711 46.7746 309661.8394 14.9762 15.0457 WRITING COORDINATES TO DCD FILE AT STEP 44475000 WRITING COORDINATES TO RESTART FILE AT STEP 44475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44475000 167.123 -75.1094 172.24 -75.1094 -284.865 -327.907 172.24 -327.907 -50.9348 GPRESSURE: 44475000 202.868 -62.5529 115.133 -58.6386 -212.837 -338.44 114.28 -195.928 -105.32 PRESSAVG: 44475000 87.2667 -40.4344 -35.6049 -40.4344 -79.9572 -5.55201 -35.6049 -5.55201 -21.0554 GPRESSAVG: 44475000 87.3807 -38.8191 -33.7379 -40.5267 -81.449 -5.33038 -34.8821 -4.70408 -19.1223 TIMING: 44475000 CPU: 29688.7, 0.00898188/step Wall: 29688.7, 0.00898188/step, 13.7847 hours remaining, 3750.339844 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: 44475000 1898.0533 10376.9402 6926.5510 79.0574 -67802.9030 -457.7700 0.0000 0.0000 21952.1042 -27027.9670 310.2163 -48980.0712 -26857.1921 309.7968 -56.2257 -38.4295 312176.9499 -4.5820 -4.3969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44475000 PRESSURE: 44475500 -204.992 -326.323 103.489 -326.323 -339.784 -114.553 103.489 -114.553 140.621 GPRESSURE: 44475500 -219.896 -408.454 -111.98 -263.229 -342.858 99.4903 230.925 -99.5134 285.849 PRESSAVG: 44475500 11.7875 -36.4918 -3.245 -36.4918 -41.0254 5.01137 -3.245 5.01137 6.36582 GPRESSAVG: 44475500 11.2036 -36.5561 -3.47297 -36.0104 -41.5276 7.10955 -4.55329 4.83902 8.03682 TIMING: 44475500 CPU: 29693.2, 0.00895106/step Wall: 29693.2, 0.00895106/step, 13.7361 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44475500 1867.7094 10296.3854 6845.8167 81.8784 -67429.0194 -722.6595 0.0000 0.0000 21930.2377 -27129.6513 309.9073 -49059.8890 -26959.9901 311.7176 -134.7184 -92.3018 311320.9323 -7.6240 -7.4290 LDB: ============= START OF LOAD BALANCING ============== 29696.9 LDB: ============== END OF LOAD BALANCING =============== 29696.9 LDB: =============== DONE WITH MIGRATION ================ 29696.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29697.3 LDB: Largest compute 2580 load 0.036415 is 12.1% of average load 0.300803 LDB: Average compute 0.011365 is 3.8% of average load 0.300803 LDB: TIME 29697.3 LOAD: AVG 0.300803 MAX 0.339151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29697.3 LOAD: AVG 0.300803 MAX 0.339151 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29697.3 LOAD: AVG 0.300803 MAX 0.318794 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29697.3 LDB: =============== DONE WITH MIGRATION ================ 29697.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44476000 182.158 69.0408 203.951 69.0408 186.02 552.024 203.951 552.024 164.723 GPRESSURE: 44476000 243.725 31.9863 224.082 51.7591 58.1857 510.483 126.62 568.812 236.128 PRESSAVG: 44476000 40.6887 13.5844 53.8175 13.5844 10.7281 1.8426 53.8175 1.8426 17.7187 GPRESSAVG: 44476000 43.2904 12.4041 54.1419 12.912 10.648 -0.67731 54.8745 2.56102 16.5264 TIMING: 44476000 CPU: 29697.6, 0.00899392/step Wall: 29697.6, 0.00899392/step, 13.8007 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44476000 1900.5848 10251.3564 6901.1877 86.4841 -67759.4864 -604.8534 0.0000 0.0000 22109.1518 -27115.5750 312.4356 -49224.7268 -26938.8991 310.4924 177.6337 179.3462 310405.0274 23.0452 23.4883 PRESSURE: 44476500 675.702 251.651 81.9859 251.651 17.2561 168.632 81.9859 168.632 197.195 GPRESSURE: 44476500 713.454 154.533 -90.0308 159.536 -88.191 140.947 -7.52588 209.71 393.062 PRESSAVG: 44476500 6.97601 -20.5843 -11.4311 -20.5843 -23.3922 27.8355 -11.4311 27.8355 27.7787 GPRESSAVG: 44476500 5.32163 -22.4331 -12.5283 -20.3423 -22.0603 26.5788 -11.783 27.1823 28.0535 TIMING: 44476500 CPU: 29702.2, 0.00902385/step Wall: 29702.2, 0.00902385/step, 13.8453 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44476500 1807.7372 10346.3947 6955.8154 83.2575 -67829.5624 -611.2540 0.0000 0.0000 21844.7499 -27402.8617 308.6992 -49247.6116 -27228.5142 309.7933 296.7175 339.4415 308933.7486 3.7875 3.7716 PRESSURE: 44477000 331.294 -16.597 241.909 -16.597 -242.237 303.314 241.909 303.314 -720.86 GPRESSURE: 44477000 335.82 -224.92 103.319 175.856 -347.502 171.896 197.831 279.774 -593.537 PRESSAVG: 44477000 39.7483 -15.2142 -47.4842 -15.2142 -10.6983 20.1257 -47.4842 20.1257 -21.9104 GPRESSAVG: 44477000 40.1954 -15.0554 -48.6134 -14.0713 -13.3514 20.3184 -46.3162 20.3479 -21.3276 TIMING: 44477000 CPU: 29706.7, 0.00899117/step Wall: 29706.7, 0.00899116/step, 13.7939 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44477000 1893.9234 10300.2950 6869.1020 95.1882 -67886.7649 -673.9205 0.0000 0.0000 21948.5179 -27453.6588 310.1656 -49402.1768 -27288.5100 309.6845 -210.6012 -201.7395 309841.7706 2.3799 1.8388 LDB: ============= START OF LOAD BALANCING ============== 29711.3 LDB: ============== END OF LOAD BALANCING =============== 29711.3 LDB: =============== DONE WITH MIGRATION ================ 29711.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29711.7 LDB: Largest compute 280 load 0.041014 is 13.6% of average load 0.301644 LDB: Average compute 0.011408 is 3.8% of average load 0.301644 LDB: TIME 29711.7 LOAD: AVG 0.301644 MAX 0.325302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29711.7 LOAD: AVG 0.301644 MAX 0.325302 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29711.7 LOAD: AVG 0.301644 MAX 0.319367 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29711.7 LDB: =============== DONE WITH MIGRATION ================ 29711.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44477500 317.818 -294.102 123.67 -294.102 85.192 386.079 123.67 386.079 -307.589 GPRESSURE: 44477500 197.166 -238.466 -40.404 -376.142 285.399 426.986 191.695 295.197 -246.987 PRESSAVG: 44477500 50.6096 -29.1232 27.8552 -29.1232 46.8343 -14.7001 27.8552 -14.7001 1.48898 GPRESSAVG: 44477500 50.7797 -28.7611 26.9258 -30.58 48.3147 -14.0996 28.957 -18.5065 -0.214699 TIMING: 44477500 CPU: 29711.1, 0.00897437/step Wall: 29711.1, 0.00897437/step, 13.7669 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44477500 1835.8977 10274.0124 6876.9553 79.7874 -67837.1900 -774.9751 0.0000 0.0000 21937.8611 -27607.6512 310.0150 -49545.5123 -27430.3423 309.1409 31.8071 78.5263 309731.2002 32.9776 32.9599 PRESSURE: 44478000 25.4889 -25.0008 64.9369 -25.0008 -229.117 158.082 64.9369 158.082 230.795 GPRESSURE: 44478000 -10.5778 30.5805 36.6699 -69.1626 -69.2375 285.019 20.056 222.847 279.912 PRESSAVG: 44478000 65.3874 -67.1222 -35.963 -67.1222 -17.8817 49.2697 -35.963 49.2697 -41.8694 GPRESSAVG: 44478000 65.6343 -67.9101 -32.9832 -68.1146 -16.9716 50.0788 -35.1655 49.78 -42.8418 TIMING: 44478000 CPU: 29715.6, 0.00898644/step Wall: 29715.6, 0.00898644/step, 13.7842 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44478000 1874.4877 10312.8083 6799.8967 80.4483 -67845.5445 -586.2657 0.0000 0.0000 22090.6916 -27273.4776 312.1747 -49364.1692 -27095.6949 309.1558 9.0556 66.6989 310659.1761 1.8788 1.9403 PRESSURE: 44478500 319.454 -332.106 -28.0497 -332.106 29.3983 -57.5002 -28.0497 -57.5002 199.86 GPRESSURE: 44478500 313.985 -228.461 49.6086 -313.636 118.41 -19.4322 166.891 5.92896 196.163 PRESSAVG: 44478500 68.6434 -57.8607 -9.74922 -57.8607 -60.7496 -35.6491 -9.74922 -35.6491 -3.09219 GPRESSAVG: 44478500 67.3315 -58.4421 -10.1956 -59.5215 -62.2569 -35.4327 -8.06895 -35.9877 -1.77843 TIMING: 44478500 CPU: 29720.1, 0.00892259/step Wall: 29720.1, 0.00892259/step, 13.685 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44478500 1852.2865 10275.9865 6916.6394 96.2158 -67598.1240 -720.9386 0.0000 0.0000 21980.2210 -27197.7135 310.6136 -49177.9345 -27027.0479 309.8613 182.9040 209.5194 309700.5717 1.6005 1.0987 LDB: ============= START OF LOAD BALANCING ============== 29725.6 LDB: ============== END OF LOAD BALANCING =============== 29725.6 LDB: =============== DONE WITH MIGRATION ================ 29725.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29726 LDB: Largest compute 130 load 0.039476 is 13.1% of average load 0.301459 LDB: Average compute 0.011406 is 3.8% of average load 0.301459 LDB: TIME 29726 LOAD: AVG 0.301459 MAX 0.323519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29726 LOAD: AVG 0.301459 MAX 0.323519 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29726 LOAD: AVG 0.301459 MAX 0.31943 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29726 LDB: =============== DONE WITH MIGRATION ================ 29726 Info: useSync: 1 useProxySync: 0 PRESSURE: 44479000 176.59 161.474 233.62 161.474 -101.176 -493.04 233.62 -493.04 -85.2922 GPRESSURE: 44479000 211.88 142.088 293.962 248.621 -115.12 -306.177 93.4606 -590.105 -88.0815 PRESSAVG: 44479000 53.8013 -21.5526 41.0793 -21.5526 -101.372 -26.2078 41.0793 -26.2078 -21.0653 GPRESSAVG: 44479000 54.2547 -21.0425 39.9637 -21.9215 -101.509 -27.7657 40.1399 -28.5676 -22.1666 TIMING: 44479000 CPU: 29724.6, 0.00900812/step Wall: 29724.6, 0.00900812/step, 13.815 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44479000 1790.7926 10378.8973 6921.0582 88.7262 -67894.8594 -558.7110 0.0000 0.0000 21849.2451 -27424.8509 308.7627 -49274.0960 -27247.0634 308.8927 -3.2926 2.8926 309928.6081 -22.8786 -23.1403 PRESSURE: 44479500 895.925 372.155 -183.1 372.155 428.666 211.247 -183.1 211.247 400.605 GPRESSURE: 44479500 727.494 192.456 -237.38 367.814 409.175 27.3604 -160.474 163.154 556.061 PRESSAVG: 44479500 41.013 -2.74872 20.8611 -2.74872 -69.4411 -45.8279 20.8611 -45.8279 8.07145 GPRESSAVG: 44479500 41.0076 -2.53645 24.5629 -2.63347 -69.7661 -42.7035 19.6053 -44.8638 9.96399 TIMING: 44479500 CPU: 29729.1, 0.00897523/step Wall: 29729.1, 0.00897523/step, 13.7633 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44479500 1828.7427 10428.6022 6859.3497 89.1548 -67904.0805 -537.7269 0.0000 0.0000 21936.5632 -27299.3948 309.9967 -49235.9580 -27123.5832 309.9332 575.0656 564.2432 308980.3161 -6.7855 -6.2648 WRITING COORDINATES TO DCD FILE AT STEP 44480000 WRITING COORDINATES TO RESTART FILE AT STEP 44480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44480000 -206.853 -412.437 76.7279 -412.437 45.4874 147.826 76.7279 147.826 -344.726 GPRESSURE: 44480000 -300.26 -321.035 1.31667 -467.529 33.7641 213.341 164.321 25.5659 -175.759 PRESSAVG: 44480000 62.8419 -8.04837 22.1072 -8.04837 -106.639 2.16542 22.1072 2.16542 -13.8714 GPRESSAVG: 44480000 62.2503 -6.90693 21.6907 -8.41531 -105.592 2.40286 19.9889 1.58568 -14.5289 TIMING: 44480000 CPU: 29733.6, 0.00903645/step Wall: 29733.6, 0.00903645/step, 13.8559 hours remaining, 3750.339844 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: 44480000 1872.8116 10413.1280 6861.5188 71.6357 -67696.1419 -635.0451 0.0000 0.0000 21790.9748 -27321.1181 307.9393 -49112.0929 -27155.1248 309.5956 -168.6971 -147.4183 309725.4952 -19.2228 -19.2902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44480000 PRESSURE: 44480500 133.905 231.781 -396.558 231.781 219.248 589.225 -396.558 589.225 637.729 GPRESSURE: 44480500 85.3441 97.6826 -194.203 -75.9691 310.992 504.493 -239.626 469.888 672.715 PRESSAVG: 44480500 16.3534 -16.5156 -19.2187 -16.5156 30.3379 14.3629 -19.2187 14.3629 -2.77128 GPRESSAVG: 44480500 17.6112 -16.0833 -19.0459 -17.3882 29.8188 15.0366 -18.7638 13.3999 -3.05388 TIMING: 44480500 CPU: 29738.1, 0.00895426/step Wall: 29738.1, 0.00895426/step, 13.7286 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44480500 1869.6928 10187.1570 6826.0778 80.6871 -67651.3349 -628.7576 0.0000 0.0000 21974.3798 -27342.0981 310.5311 -49316.4778 -27164.6513 308.2601 330.2936 356.3502 309944.3472 14.6400 14.7920 LDB: ============= START OF LOAD BALANCING ============== 29740 LDB: ============== END OF LOAD BALANCING =============== 29740 LDB: =============== DONE WITH MIGRATION ================ 29740 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29740.4 LDB: Largest compute 2580 load 0.039664 is 13.2% of average load 0.301270 LDB: Average compute 0.011379 is 3.8% of average load 0.301270 LDB: TIME 29740.4 LOAD: AVG 0.30127 MAX 0.324759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29740.4 LOAD: AVG 0.30127 MAX 0.324759 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29740.4 LOAD: AVG 0.30127 MAX 0.318327 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29740.4 LDB: =============== DONE WITH MIGRATION ================ 29740.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44481000 275.998 -209.663 54.6045 -209.663 -817.016 -135.961 54.6045 -135.961 243.026 GPRESSURE: 44481000 387.588 -32.3927 108.58 -172.967 -761.767 -190.835 -62.6597 105.592 184.175 PRESSAVG: 44481000 -22.415 -1.93655 19.1944 -1.93655 -9.70399 -23.527 19.1944 -23.527 -8.22291 GPRESSAVG: 44481000 -23.1485 -1.56824 19.8722 -1.66427 -9.02485 -25.3196 18.0963 -21.4891 -9.81786 TIMING: 44481000 CPU: 29742.6, 0.00898949/step Wall: 29742.6, 0.00898949/step, 13.7814 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44481000 1902.4307 10282.1184 6905.5767 91.3827 -67674.7696 -599.1834 0.0000 0.0000 21951.5884 -27140.8560 310.2090 -49092.4444 -26979.6881 309.4334 -99.3303 -63.3347 310651.7706 -13.4473 -13.9971 PRESSURE: 44481500 27.1052 -294.09 -130.841 -294.09 -82.5841 154.169 -130.841 154.169 -484.025 GPRESSURE: 44481500 8.72653 -331.829 -293.006 -131.357 44.8946 142.809 41.1643 109.131 -484.363 PRESSAVG: 44481500 32.6697 -30.3126 0.262471 -30.3126 3.60237 -48.4573 0.262472 -48.4573 -4.60106 GPRESSAVG: 44481500 32.0065 -32.9636 0.721054 -28.7316 5.73706 -47.4655 1.38727 -50.0959 -6.46902 TIMING: 44481500 CPU: 29747, 0.00890422/step Wall: 29747, 0.00890422/step, 13.6494 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44481500 1878.5419 10430.6202 6836.5489 80.6538 -67927.8128 -537.3846 0.0000 0.0000 21884.9172 -27353.9154 309.2668 -49238.8326 -27186.2100 309.8485 -179.8345 -143.5805 311098.0507 10.5570 10.4249 PRESSURE: 44482000 138.432 -166.578 84.8705 -166.578 -432.361 378.279 84.8705 378.279 302.574 GPRESSURE: 44482000 111.618 -68.2851 -136.01 -110.567 -367.891 269.38 277.769 476.649 285.844 PRESSAVG: 44482000 18.115 -83.6367 -20.4839 -83.6367 -37.2364 1.02875 -20.4839 1.02875 -15.7924 GPRESSAVG: 44482000 15.7891 -83.5769 -21.6405 -84.943 -36.3776 0.340038 -20.1293 1.83123 -15.7145 TIMING: 44482000 CPU: 29751.5, 0.00895571/step Wall: 29751.5, 0.00895571/step, 13.7271 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44482000 1895.4246 10292.9737 6856.2839 84.8261 -67936.5376 -517.3519 0.0000 0.0000 21918.1932 -27406.1879 309.7371 -49324.3811 -27227.8432 308.7407 2.8816 9.8569 310032.6478 -11.6379 -12.1010 LDB: ============= START OF LOAD BALANCING ============== 29754.3 LDB: ============== END OF LOAD BALANCING =============== 29754.3 LDB: =============== DONE WITH MIGRATION ================ 29754.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29754.7 LDB: Largest compute 2506 load 0.037635 is 12.5% of average load 0.301479 LDB: Average compute 0.011405 is 3.8% of average load 0.301479 LDB: TIME 29754.7 LOAD: AVG 0.301479 MAX 0.323795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29754.7 LOAD: AVG 0.301479 MAX 0.323795 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29754.7 LOAD: AVG 0.301479 MAX 0.318892 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29754.7 LDB: =============== DONE WITH MIGRATION ================ 29754.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44482500 214.191 42.9753 173.281 42.9753 -33.4826 -25.9067 173.281 -25.9067 -265.106 GPRESSURE: 44482500 161.882 -72.309 166.59 94.9893 -39.6118 -35.4094 307.23 62.1553 -159.032 PRESSAVG: 44482500 64.4957 -9.78034 100.814 -9.78034 -5.03262 -57.3462 100.814 -57.3462 -19.2786 GPRESSAVG: 44482500 63.298 -8.52339 100.264 -11.0643 -7.16014 -56.7726 103.611 -59.9946 -19.2216 TIMING: 44482500 CPU: 29756, 0.00899288/step Wall: 29756, 0.00899288/step, 13.7828 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44482500 1857.4739 10195.4184 6883.4238 68.0012 -67646.0054 -614.9287 0.0000 0.0000 21867.9933 -27388.6235 309.0277 -49256.6168 -27217.6769 309.5001 -28.1328 -12.2540 310865.8071 13.3948 12.3054 PRESSURE: 44483000 -391.63 94.9899 104.917 94.9899 -967.526 -153.061 104.917 -153.061 82.4041 GPRESSURE: 44483000 -355.403 172.116 186.8 157.861 -908.92 -249.16 127.832 -165.811 60.5276 PRESSAVG: 44483000 24.4093 29.5369 42.8199 29.5369 0.404887 -38.8367 42.8199 -38.8367 -11.5123 GPRESSAVG: 44483000 25.9058 30.2374 42.9897 29.5407 0.397659 -38.8424 38.8703 -37.3427 -12.8384 TIMING: 44483000 CPU: 29760.5, 0.00903046/step Wall: 29760.5, 0.00903046/step, 13.8392 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44483000 1919.1481 10390.1982 6929.7914 99.6442 -67594.3888 -814.1351 0.0000 0.0000 22100.8270 -26968.9150 312.3179 -49069.7420 -26793.7897 310.1275 -425.5838 -401.2652 311030.1490 4.4339 4.4883 PRESSURE: 44483500 315.472 334.468 -186.593 334.468 -184.36 -504.211 -186.593 -504.211 350.031 GPRESSURE: 44483500 283.114 427.691 -188.187 56.0569 -107.881 -419.386 -159.989 -479.797 448.264 PRESSAVG: 44483500 22.8123 33.9128 -39.4306 33.9128 -73.3548 -29.8908 -39.4306 -29.8908 -6.41552 GPRESSAVG: 44483500 22.4517 33.7307 -40.4739 31.2235 -71.4362 -29.6226 -39.5592 -29.4281 -7.96942 TIMING: 44483500 CPU: 29765, 0.00899579/step Wall: 29765, 0.00899579/step, 13.7848 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44483500 1902.7113 10281.2311 6871.5956 65.1053 -67746.8052 -520.9212 0.0000 0.0000 21730.9918 -27416.0913 307.0916 -49147.0831 -27248.6234 309.9360 160.3810 207.8321 311153.9119 -18.9860 -18.9846 LDB: ============= START OF LOAD BALANCING ============== 29768.8 LDB: ============== END OF LOAD BALANCING =============== 29768.8 LDB: =============== DONE WITH MIGRATION ================ 29768.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29769.1 LDB: Largest compute 130 load 0.038084 is 12.6% of average load 0.301553 LDB: Average compute 0.011354 is 3.8% of average load 0.301553 LDB: TIME 29769.1 LOAD: AVG 0.301553 MAX 0.327622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29769.1 LOAD: AVG 0.301553 MAX 0.327622 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29769.1 LOAD: AVG 0.301553 MAX 0.31954 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29769.1 LDB: =============== DONE WITH MIGRATION ================ 29769.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44484000 352.524 16.49 -277.32 16.49 300.25 -76.7638 -277.32 -76.7638 -209.994 GPRESSURE: 44484000 330.717 -134.182 -339.991 -169.633 281.15 -216.6 -187.879 -165.761 -68.33 PRESSAVG: 44484000 10.7134 4.66967 23.7816 4.66967 -3.34243 7.33407 23.7816 7.33407 9.9189 GPRESSAVG: 44484000 12.0123 4.05861 23.7792 4.67671 -4.04647 6.42997 24.0629 6.18079 10.1602 TIMING: 44484000 CPU: 29769.5, 0.00901614/step Wall: 29769.5, 0.00901614/step, 13.8147 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44484000 1870.1451 10301.9592 6875.8803 78.0291 -67538.9876 -600.6265 0.0000 0.0000 21873.1798 -27140.4207 309.1009 -49013.6004 -26970.0382 309.6915 147.5935 181.1791 312330.2260 5.7633 6.0420 PRESSURE: 44484500 -154.997 -39.3096 187.563 -39.3096 229.219 109.221 187.563 109.221 173.009 GPRESSURE: 44484500 -73.0222 1.7456 80.716 -154.226 337.587 77.2432 297.71 57.6846 11.2246 PRESSAVG: 44484500 -66.9157 24.1832 -35.3446 24.1832 25.927 -0.590321 -35.3446 -0.590321 15.2543 GPRESSAVG: 44484500 -68.3791 25.0376 -34.1879 23.3442 27.7419 -0.183054 -35.3184 1.60042 14.1457 TIMING: 44484500 CPU: 29774, 0.00899419/step Wall: 29774, 0.00899419/step, 13.7799 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44484500 1888.1313 10370.7804 6882.1624 93.6319 -67865.1715 -499.9286 0.0000 0.0000 21980.7232 -27149.6709 310.6207 -49130.3941 -26974.8600 310.9141 82.4104 91.9296 311140.3278 -8.5781 -8.8305 WRITING COORDINATES TO DCD FILE AT STEP 44485000 WRITING COORDINATES TO RESTART FILE AT STEP 44485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44485000 180.483 402.023 154.992 402.023 -514.58 65.5547 154.992 65.5547 -640.606 GPRESSURE: 44485000 158.351 276.581 233.266 438.037 -469.024 120.865 -40.9588 134.257 -563.932 PRESSAVG: 44485000 -46.2822 27.777 -4.92046 27.777 47.8138 20.0536 -4.92046 20.0536 -13.6358 GPRESSAVG: 44485000 -47.9225 26.7236 -3.2549 28.2278 49.1595 23.3843 -7.33336 17.6494 -13.3458 TIMING: 44485000 CPU: 29778.5, 0.00901865/step Wall: 29778.5, 0.00901865/step, 13.8161 hours remaining, 3750.339844 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: 44485000 1893.3621 10449.3484 6866.3919 92.2480 -67596.4996 -800.1586 0.0000 0.0000 21967.3439 -27127.9639 310.4316 -49095.3078 -26954.6357 310.9366 -324.9008 -291.5352 310836.8913 -4.0347 -4.0363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44485000 LDB: ============= START OF LOAD BALANCING ============== 29783.2 LDB: ============== END OF LOAD BALANCING =============== 29783.2 LDB: =============== DONE WITH MIGRATION ================ 29783.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29783.5 LDB: Largest compute 2505 load 0.038116 is 12.7% of average load 0.300446 LDB: Average compute 0.011392 is 3.8% of average load 0.300446 LDB: TIME 29783.5 LOAD: AVG 0.300446 MAX 0.325233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29783.5 LOAD: AVG 0.300446 MAX 0.325233 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29783.5 LOAD: AVG 0.300446 MAX 0.318397 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29783.5 LDB: =============== DONE WITH MIGRATION ================ 29783.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44485500 -282.195 186.032 -13.4378 186.032 -524.126 -391.684 -13.4378 -391.684 94.8192 GPRESSURE: 44485500 -147.443 111.36 -39.6683 52.1389 -572.604 -532.719 138.965 -468.679 83.5951 PRESSAVG: 44485500 20.6025 61.8901 52.0162 61.8901 -29.1771 -27.304 52.0162 -27.304 16.5417 GPRESSAVG: 44485500 22.4887 62.5573 53.1999 60.8255 -30.6473 -30.613 52.392 -28.1482 15.7952 TIMING: 44485500 CPU: 29783, 0.00901128/step Wall: 29783, 0.00901128/step, 13.8035 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44485500 1863.1970 10420.7769 6827.4985 77.4933 -67476.8547 -701.9696 0.0000 0.0000 21880.1327 -27109.7259 309.1992 -48989.8586 -26936.7758 310.9062 -237.1670 -212.1507 311462.8237 2.6557 2.5455 PRESSURE: 44486000 580.154 -281.067 185.416 -281.067 -52.3216 -77.4725 185.416 -77.4725 326.882 GPRESSURE: 44486000 575.722 -363.172 160.454 -290.311 27.844 -39.6977 -17.7843 -120.109 278.731 PRESSAVG: 44486000 55.7148 -0.741091 14.2413 -0.741091 -102.007 29.3842 14.2413 29.3842 8.48294 GPRESSAVG: 44486000 57.2551 -1.11558 13.5904 1.63185 -103.087 30.2562 15.2407 28.1838 8.05462 TIMING: 44486000 CPU: 29787.5, 0.00901778/step Wall: 29787.5, 0.00901778/step, 13.8122 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44486000 1861.0735 10403.4719 6842.8193 84.6775 -67732.8031 -635.2680 0.0000 0.0000 22011.1678 -27164.8611 311.0509 -49176.0290 -26986.5685 310.5993 284.9049 294.0988 310860.9406 -12.6030 -12.5925 PRESSURE: 44486500 -202.97 165.052 -151.121 165.052 -46.0782 303.613 -151.121 303.613 -382.465 GPRESSURE: 44486500 -155.309 236.548 -108.445 41.2584 -63.5264 147.233 -76.103 92.2128 -387.217 PRESSAVG: 44486500 25.4573 -39.9924 57.4211 -39.9924 4.80031 52.3175 57.4211 52.3175 10.4961 GPRESSAVG: 44486500 22.7306 -38.5969 57.3738 -39.7514 4.77326 51.796 57.4632 54.2996 8.71221 TIMING: 44486500 CPU: 29792, 0.00894242/step Wall: 29792, 0.00894242/step, 13.6956 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44486500 1828.6263 10415.9950 6839.8137 83.6954 -67449.6457 -785.7316 0.0000 0.0000 21969.0891 -27098.1578 310.4563 -49067.2469 -26912.5170 311.3298 -210.5044 -202.0175 311314.3535 13.5846 12.0720 LDB: ============= START OF LOAD BALANCING ============== 29797.5 LDB: ============== END OF LOAD BALANCING =============== 29797.5 LDB: =============== DONE WITH MIGRATION ================ 29797.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29797.9 LDB: Largest compute 137 load 0.037785 is 12.5% of average load 0.301348 LDB: Average compute 0.011402 is 3.8% of average load 0.301348 LDB: TIME 29797.9 LOAD: AVG 0.301348 MAX 0.33401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29797.9 LOAD: AVG 0.301348 MAX 0.33401 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29797.9 LOAD: AVG 0.301348 MAX 0.317884 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29797.9 LDB: =============== DONE WITH MIGRATION ================ 29797.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44487000 543.112 446.711 59.4818 446.711 157.109 -42.7697 59.4818 -42.7697 559.891 GPRESSURE: 44487000 646.944 426.353 142.889 457.662 39.2477 128.415 330.374 -324.05 638.334 PRESSAVG: 44487000 28.7609 25.2859 20.4961 25.2859 -28.7965 18.6834 20.4961 18.6834 -20.0631 GPRESSAVG: 44487000 29.7328 25.5598 19.4119 25.1484 -26.9463 20.3273 21.0261 19.6216 -21.0853 TIMING: 44487000 CPU: 29796.5, 0.00897906/step Wall: 29796.5, 0.00897906/step, 13.7504 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44487000 1872.3121 10264.7765 6881.3532 94.9772 -67821.4919 -545.5494 0.0000 0.0000 21981.6019 -27272.0205 310.6331 -49253.6224 -27089.7174 310.8949 420.0376 441.5087 310060.0712 -6.6996 -6.0996 PRESSURE: 44487500 131.165 -321.793 87.5159 -321.793 -50.1577 604.96 87.5159 604.96 414.131 GPRESSURE: 44487500 91.2808 -89.8615 -66.3948 -333.129 197.925 575.301 -51.5618 401.682 249.478 PRESSAVG: 44487500 -8.68481 26.4663 36.5177 26.4663 21.3383 -8.27343 36.5177 -8.27343 15.0265 GPRESSAVG: 44487500 -8.37867 25.4877 36.7875 25.0377 23.406 -10.7752 36.791 -7.02927 15.4942 TIMING: 44487500 CPU: 29801, 0.00892907/step Wall: 29801, 0.00892907/step, 13.6726 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44487500 1863.5222 10337.9243 6866.6728 93.0339 -67729.5309 -682.9609 0.0000 0.0000 22019.8338 -27231.5047 311.1734 -49251.3386 -27061.2629 310.2143 165.0462 179.5612 310558.6998 9.2267 10.1739 PRESSURE: 44488000 -69.7481 -57.0583 -438.004 -57.0583 -108.263 108.145 -438.004 108.145 -194.688 GPRESSURE: 44488000 -130.386 -293.725 -482.878 183.09 -71.4182 249.909 -643.159 148.336 -141.48 PRESSAVG: 44488000 49.7459 19.2608 -55.2764 19.2608 -45.5164 -20.3595 -55.2764 -20.3595 26.963 GPRESSAVG: 44488000 50.0705 20.0419 -56.1895 20.0352 -44.4154 -19.1956 -55.1922 -22.3154 27.8856 TIMING: 44488000 CPU: 29805.4, 0.00889827/step Wall: 29805.4, 0.00889827/step, 13.6242 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44488000 1836.3053 10350.2813 6871.0527 95.0550 -67760.2534 -605.0219 0.0000 0.0000 21947.4713 -27265.1098 310.1508 -49212.5811 -27085.1978 310.8530 -124.2329 -114.4280 312968.7034 10.3975 11.1802 PRESSURE: 44488500 -196.132 -92.4467 48.7832 -92.4467 68.2248 -113.495 48.7832 -113.495 -129.692 GPRESSURE: 44488500 -164.56 -154.857 40.4363 -24.505 105.479 -83.2632 95.7378 -241.44 -127.773 PRESSAVG: 44488500 36.6952 -30.6565 -13.509 -30.6565 -35.8366 -21.0846 -13.509 -21.0846 1.71598 GPRESSAVG: 44488500 36.2854 -30.9529 -13.7428 -31.6422 -34.7097 -20.8512 -13.3419 -20.7446 1.6538 TIMING: 44488500 CPU: 29809.9, 0.00892276/step Wall: 29809.9, 0.00892276/step, 13.6605 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44488500 1829.3354 10280.2494 6871.6857 83.8424 -67768.4402 -605.3788 0.0000 0.0000 22076.3929 -27232.3133 311.9727 -49308.7062 -27048.3930 310.6858 -85.8665 -62.2848 310939.4397 0.8582 1.0765 LDB: ============= START OF LOAD BALANCING ============== 29811.8 LDB: ============== END OF LOAD BALANCING =============== 29811.8 LDB: =============== DONE WITH MIGRATION ================ 29811.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29812.2 LDB: Largest compute 280 load 0.038632 is 12.8% of average load 0.302506 LDB: Average compute 0.011393 is 3.8% of average load 0.302506 LDB: TIME 29812.2 LOAD: AVG 0.302506 MAX 0.32154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29812.2 LOAD: AVG 0.302506 MAX 0.32154 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29812.2 LOAD: AVG 0.302506 MAX 0.320559 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29812.2 LDB: =============== DONE WITH MIGRATION ================ 29812.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44489000 -182.294 85.209 -157.726 85.209 -415.381 -179.294 -157.726 -179.294 122.455 GPRESSURE: 44489000 -100.952 74.7128 -195.018 97.2877 -562.308 -201.232 -95.067 -369.362 210.092 PRESSAVG: 44489000 41.5045 18.373 -68.9743 18.373 12.2669 10.3032 -68.9743 10.3032 -14.3674 GPRESSAVG: 44489000 44.0415 17.5238 -67.8228 18.3491 12.0045 10.6607 -70.5588 11.231 -14.4787 TIMING: 44489000 CPU: 29814.3, 0.00891176/step Wall: 29814.3, 0.00891176/step, 13.6424 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44489000 1853.1613 10219.8005 6871.3363 84.0890 -67731.0345 -614.8846 0.0000 0.0000 21933.8469 -27383.6851 309.9583 -49317.5320 -27213.1835 308.2693 -158.4069 -151.0560 311574.3940 13.1347 13.8558 PRESSURE: 44489500 -421.175 -257.866 93.9099 -257.866 -154.329 77.8015 93.9099 77.8015 -174.413 GPRESSURE: 44489500 -225.165 -28.7296 29.9335 -251.063 -308.535 311.073 77.2784 59.9329 -248.085 PRESSAVG: 44489500 -28.0901 2.94092 45.9473 2.94092 -20.1076 4.85028 45.9473 4.85028 12.49 GPRESSAVG: 44489500 -27.2296 4.78726 46.7788 2.63021 -19.8133 5.27343 46.1549 4.81228 12.0022 TIMING: 44489500 CPU: 29818.8, 0.00896131/step Wall: 29818.8, 0.00896131/step, 13.717 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44489500 1870.4267 10234.8108 6882.9829 86.5906 -67469.5012 -676.8223 0.0000 0.0000 21711.4665 -27360.0460 306.8157 -49071.5124 -27177.1692 308.4308 -249.9722 -260.5951 311206.8324 -11.9026 -11.6802 WRITING COORDINATES TO DCD FILE AT STEP 44490000 WRITING COORDINATES TO RESTART FILE AT STEP 44490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44490000 17.1775 0.499427 130.858 0.499427 337.771 -40.3692 130.858 -40.3692 -437.085 GPRESSURE: 44490000 -40.931 28.1621 41.2626 73.0338 359.67 110.384 216.839 -102.314 -386.048 PRESSAVG: 44490000 3.10985 23.5893 -34.6612 23.5893 10.5507 -14.5671 -34.6612 -14.5671 -21.5645 GPRESSAVG: 44490000 2.28834 21.978 -34.6292 24.169 10.9147 -14.5715 -35.2584 -13.8864 -21.5898 TIMING: 44490000 CPU: 29823.3, 0.00899762/step Wall: 29823.3, 0.00899762/step, 13.7714 hours remaining, 3750.339844 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: 44490000 1849.1487 10202.4933 6790.5703 78.3646 -67550.4390 -733.3756 0.0000 0.0000 22281.5809 -27081.6569 314.8723 -49363.2377 -26901.1976 309.7096 -27.3786 -22.4366 311244.2422 -2.6347 -2.7956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44490000 LDB: ============= START OF LOAD BALANCING ============== 29826.2 LDB: ============== END OF LOAD BALANCING =============== 29826.2 LDB: =============== DONE WITH MIGRATION ================ 29826.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29826.5 LDB: Largest compute 2558 load 0.035492 is 11.8% of average load 0.300851 LDB: Average compute 0.011318 is 3.8% of average load 0.300851 LDB: TIME 29826.5 LOAD: AVG 0.300851 MAX 0.323422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29826.5 LOAD: AVG 0.300851 MAX 0.323422 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29826.5 LOAD: AVG 0.300851 MAX 0.318683 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29826.5 LDB: =============== DONE WITH MIGRATION ================ 29826.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44490500 38.973 158.368 251.098 158.368 -265.855 11.9414 251.098 11.9414 -69.9692 GPRESSURE: 44490500 51.6854 -15.4952 186.243 148.783 -151.963 81.8113 130.183 86.8346 -123.702 PRESSAVG: 44490500 -5.65032 -63.3416 -53.8298 -63.3416 28.4817 -6.16855 -53.8298 -6.16855 -22.9086 GPRESSAVG: 44490500 -6.32594 -63.4178 -53.3778 -66.2383 27.4857 -6.50607 -52.8633 -6.8764 -23.1232 TIMING: 44490500 CPU: 29827.8, 0.00893346/step Wall: 29827.8, 0.00893346/step, 13.6719 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44490500 1927.1232 10465.1463 6806.9897 83.4329 -67325.4176 -797.5896 0.0000 0.0000 21931.3823 -26908.9328 309.9234 -48840.3151 -26737.8942 310.3424 -98.9504 -74.6597 311663.8365 -0.0257 -0.6545 PRESSURE: 44491000 763.916 454.434 -215.076 454.434 519.145 163.258 -215.076 163.258 -12.3902 GPRESSURE: 44491000 717.351 654.503 -236.313 614.172 646.004 153.102 -273.909 269.788 21.488 PRESSAVG: 44491000 4.81285 -3.5698 31.1247 -3.5698 40.069 8.7797 31.1247 8.7797 17.5137 GPRESSAVG: 44491000 6.44441 -2.41217 28.6054 -5.73527 41.1944 7.67369 31.2253 7.41241 17.8757 TIMING: 44491000 CPU: 29832.3, 0.00894396/step Wall: 29832.3, 0.00894396/step, 13.6867 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44491000 1818.2045 10523.6225 6815.5731 78.5116 -67547.5378 -483.3756 0.0000 0.0000 21780.2263 -27014.7754 307.7874 -48795.0018 -26845.6913 310.6744 423.5571 461.6142 311180.7724 20.7985 21.8382 PRESSURE: 44491500 -36.1508 -154.327 -216.241 -154.327 -109.774 -213.114 -216.241 -213.114 -351.65 GPRESSURE: 44491500 17.017 -87.7334 -128.278 20.5798 124.417 -322.638 -176.48 -121.269 -550.66 PRESSAVG: 44491500 -88.4714 7.31588 -75.4019 7.31588 58.5261 -45.8718 -75.4019 -45.8718 -26.2185 GPRESSAVG: 44491500 -87.5997 6.06066 -73.1185 9.98681 56.6001 -46.2142 -75.5608 -43.3907 -27.3347 TIMING: 44491500 CPU: 29836.7, 0.00894213/step Wall: 29836.7, 0.00894213/step, 13.6827 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44491500 1899.3527 10256.9118 6865.7606 95.5599 -67619.4924 -577.8900 0.0000 0.0000 21882.7139 -27197.0835 309.2357 -49079.7974 -27022.2179 310.6319 -165.8580 -136.4086 311105.5474 -18.7213 -19.4448 LDB: ============= START OF LOAD BALANCING ============== 29840.5 LDB: ============== END OF LOAD BALANCING =============== 29840.5 LDB: =============== DONE WITH MIGRATION ================ 29840.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29840.8 LDB: Largest compute 130 load 0.038631 is 12.9% of average load 0.299790 LDB: Average compute 0.011312 is 3.8% of average load 0.299790 LDB: TIME 29840.8 LOAD: AVG 0.29979 MAX 0.320718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29840.8 LOAD: AVG 0.29979 MAX 0.320718 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29840.8 LOAD: AVG 0.29979 MAX 0.31683 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29840.8 LDB: =============== DONE WITH MIGRATION ================ 29840.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44492000 -441.209 519.523 30.0302 519.523 -118.876 202.194 30.0302 202.194 -468.786 GPRESSURE: 44492000 -341.484 396.255 50.7171 426.047 -154.316 316.048 -124.139 275.757 -417.378 PRESSAVG: 44492000 -10.0834 45.11 -72.9996 45.11 -46.3005 -30.9562 -72.9996 -30.9562 3.68297 GPRESSAVG: 44492000 -11.7252 46.2498 -74.1957 46.3723 -47.1611 -29.0447 -73.4131 -31.3985 3.75341 TIMING: 44492000 CPU: 29841.2, 0.0089326/step Wall: 29841.2, 0.0089326/step, 13.6669 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44492000 1888.0712 10230.0891 6856.5750 82.7144 -67725.5932 -668.2134 0.0000 0.0000 21928.4864 -27407.8704 309.8825 -49336.3569 -27237.2252 310.0859 -342.9566 -304.3926 311337.8099 -17.5670 -18.3776 PRESSURE: 44492500 -272.29 -284.04 -377.03 -284.04 247.206 127.758 -377.03 127.758 126.102 GPRESSURE: 44492500 -207.843 -300.231 -288.241 -218.037 120.002 -206.309 -123.672 -54.3695 215.817 PRESSAVG: 44492500 -14.4428 54.3003 -33.1373 54.3003 65.8726 36.1191 -33.1373 36.1191 -10.6642 GPRESSAVG: 44492500 -12.8742 53.5872 -31.4689 52.3623 67.0355 35.7415 -30.7788 35.6826 -10.871 TIMING: 44492500 CPU: 29845.7, 0.00893008/step Wall: 29845.7, 0.00893008/step, 13.6618 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44492500 1836.2823 10460.1329 6823.8379 84.5567 -67949.6698 -508.0612 0.0000 0.0000 21821.1023 -27431.8189 308.3650 -49252.9212 -27259.4850 308.8628 33.6726 42.6586 311218.4808 13.5885 14.4301 PRESSURE: 44493000 -326.154 -258.703 -385.959 -258.703 -819.279 236.636 -385.959 236.636 -198.18 GPRESSURE: 44493000 -364.33 -268.358 -390.06 -149.355 -844.276 303.392 8.46963 14.4966 -188.027 PRESSAVG: 44493000 -45.5092 -39.8048 -14.7326 -39.8048 34.4477 51.9439 -14.7326 51.9439 35.9809 GPRESSAVG: 44493000 -46.1033 -39.914 -16.2342 -40.2285 34.6688 51.4356 -16.0888 52.4307 34.5364 TIMING: 44493000 CPU: 29850.1, 0.00891496/step Wall: 29850.1, 0.00891496/step, 13.6374 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44493000 1891.3458 10304.3088 6828.0962 83.5266 -67562.2229 -861.3043 0.0000 0.0000 21974.9431 -27341.3066 310.5390 -49316.2497 -27172.9547 308.8791 -447.8710 -465.5445 310941.3217 8.3064 7.7006 LDB: ============= START OF LOAD BALANCING ============== 29854.8 LDB: ============== END OF LOAD BALANCING =============== 29854.8 LDB: =============== DONE WITH MIGRATION ================ 29854.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29855.1 LDB: Largest compute 101 load 0.037275 is 12.4% of average load 0.299944 LDB: Average compute 0.011350 is 3.8% of average load 0.299944 LDB: TIME 29855.1 LOAD: AVG 0.299944 MAX 0.322898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29855.1 LOAD: AVG 0.299944 MAX 0.322898 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29855.1 LOAD: AVG 0.299944 MAX 0.317386 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29855.1 LDB: =============== DONE WITH MIGRATION ================ 29855.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44493500 -405.933 -520.436 -536.676 -520.436 -203.837 91.4842 -536.676 91.4842 -175.719 GPRESSURE: 44493500 -330.365 -276.127 -531.286 -647.324 -224.629 102.101 -657.467 224.922 -236.713 PRESSAVG: 44493500 44.6975 -46.7737 -85.5578 -46.7737 -19.36 28.883 -85.5578 28.883 -24.6513 GPRESSAVG: 44493500 46.8008 -46.3148 -85.8511 -46.5182 -20.1982 30.275 -82.6882 26.5375 -22.5602 TIMING: 44493500 CPU: 29854.6, 0.00900978/step Wall: 29854.6, 0.00900978/step, 13.7812 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44493500 1861.4367 10398.5983 6837.2252 77.8143 -67593.6793 -860.1567 0.0000 0.0000 21887.6292 -27391.1322 309.3051 -49278.7615 -27215.0140 310.0781 -261.8296 -263.9023 311531.8626 0.2287 1.3475 PRESSURE: 44494000 -293.661 -252.295 -314.255 -252.295 -112.421 -245.443 -314.255 -245.443 364.573 GPRESSURE: 44494000 -101.905 -321.939 -317.411 -502.031 -212.218 -404.726 -92.835 -36.7274 367.843 PRESSAVG: 44494000 61.356 3.82903 -52.3519 3.82903 -52.942 18.131 -52.3518 18.131 -9.5866 GPRESSAVG: 44494000 61.9004 2.95758 -54.351 4.24525 -51.628 18.6961 -54.7412 17.6967 -9.5607 TIMING: 44494000 CPU: 29859.1, 0.00901464/step Wall: 29859.1, 0.00901464/step, 13.7874 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44494000 1811.3050 10288.6573 6857.2470 80.1437 -67633.1299 -676.3148 0.0000 0.0000 21685.6143 -27586.4775 306.4504 -49272.0918 -27411.0605 309.4817 -13.8365 17.9064 310759.8703 -0.3909 0.2373 PRESSURE: 44494500 -213.388 -70.1133 -355.065 -70.1133 -40.6783 -194.991 -355.065 -194.991 59.9254 GPRESSURE: 44494500 -263.864 145.249 -250.998 -191.355 29.5995 -208.957 -142.054 94.2274 133.393 PRESSAVG: 44494500 53.1511 -31.6345 -4.50077 -31.6345 -44.4289 -86.6294 -4.50077 -86.6294 6.57861 GPRESSAVG: 44494500 52.7074 -33.1931 -5.39552 -33.5609 -46.0634 -85.0094 -5.20103 -85.4204 8.61369 TIMING: 44494500 CPU: 29863.6, 0.00896831/step Wall: 29863.6, 0.00896831/step, 13.7153 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44494500 1878.7502 10184.2535 6868.8606 88.1160 -67542.5144 -762.3954 0.0000 0.0000 21788.6256 -27496.3039 307.9061 -49284.9295 -27325.8093 308.3577 -64.7135 -33.6239 311312.2606 5.1003 5.0859 LDB: ============= START OF LOAD BALANCING ============== 29869.2 LDB: ============== END OF LOAD BALANCING =============== 29869.2 LDB: =============== DONE WITH MIGRATION ================ 29869.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29869.5 LDB: Largest compute 136 load 0.037266 is 12.3% of average load 0.302114 LDB: Average compute 0.011383 is 3.8% of average load 0.302114 LDB: TIME 29869.5 LOAD: AVG 0.302114 MAX 0.329535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29869.5 LOAD: AVG 0.302114 MAX 0.329535 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29869.5 LOAD: AVG 0.302114 MAX 0.319949 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29869.5 LDB: =============== DONE WITH MIGRATION ================ 29869.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44495000 WRITING COORDINATES TO RESTART FILE AT STEP 44495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44495000 266.05 -234.201 345.833 -234.201 464.262 7.85128 345.833 7.85128 -24.7007 GPRESSURE: 44495000 282.448 -132.28 327.347 -193.555 535.406 10.1322 286.638 187.764 -48.6764 PRESSAVG: 44495000 -15.6087 -72.8234 12.6424 -72.8234 27.965 -7.41973 12.6424 -7.41973 9.50632 GPRESSAVG: 44495000 -13.631 -71.9311 12.8348 -72.0372 27.2441 -5.55764 13.1947 -6.86009 8.23988 TIMING: 44495000 CPU: 29868.2, 0.00907166/step Wall: 29868.2, 0.00907166/step, 13.8721 hours remaining, 3750.339844 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: 44495000 1784.9794 10286.8483 6875.5016 89.1533 -67710.5729 -616.7205 0.0000 0.0000 22002.9213 -27287.8895 310.9344 -49290.8108 -27113.2922 308.9313 235.2037 256.3925 311865.3770 7.2875 7.2844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44495000 PRESSURE: 44495500 336.668 87.3467 -143.252 87.3467 -534.984 433.618 -143.252 433.618 -33.3645 GPRESSURE: 44495500 416.639 144.799 -131.104 -76.22 -428.333 444.751 -14.9321 382.331 -167.448 PRESSAVG: 44495500 44.4759 -24.8012 -25.5514 -24.8012 -44.0229 22.508 -25.5514 22.508 1.63477 GPRESSAVG: 44495500 42.3395 -25.1842 -25.5696 -25.2628 -43.1429 23.0177 -26.5028 20.0362 0.086124 TIMING: 44495500 CPU: 29872.6, 0.00899037/step Wall: 29872.6, 0.00899037/step, 13.7465 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44495500 1861.5316 10345.7076 6836.0786 81.0599 -67887.8389 -534.0193 0.0000 0.0000 21882.8661 -27414.6144 309.2378 -49297.4805 -27240.8641 309.3125 -77.2266 -59.7138 310460.3101 0.6959 -0.2391 PRESSURE: 44496000 -192.075 300.99 -149.61 300.99 -237.938 -272.702 -149.61 -272.702 167.366 GPRESSURE: 44496000 74.9479 458.213 -391.71 285.035 -378.521 -452.267 -106.824 -350.866 111.948 PRESSAVG: 44496000 61.4291 -8.78115 17.9656 -8.78115 -30.01 -53.6316 17.9656 -53.6316 -31.6625 GPRESSAVG: 44496000 62.1186 -7.19654 18.4074 -8.32962 -31.44 -55.5593 15.8483 -54.2306 -30.3239 TIMING: 44496000 CPU: 29877.2, 0.00901733/step Wall: 29877.2, 0.00901734/step, 13.7865 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44496000 1900.4996 10320.4336 6835.2024 75.4166 -67812.7306 -622.4361 0.0000 0.0000 22008.3090 -27295.3056 311.0105 -49303.6146 -27119.8663 309.2255 -87.5489 -63.8748 310618.8015 -0.0811 0.1182 PRESSURE: 44496500 -237.517 326.169 -23.5978 326.169 -238.095 251.2 -23.5978 251.2 -347.745 GPRESSURE: 44496500 -278.501 518.613 226.98 378.699 -148.608 294.075 -26.9536 376.115 -372 PRESSAVG: 44496500 34.3607 -7.21557 -13.97 -7.21557 -56.6448 20.765 -13.97 20.765 23.2808 GPRESSAVG: 44496500 35.2852 -6.21671 -15.0646 -7.64093 -56.053 22.6047 -11.6042 20.823 24.3408 TIMING: 44496500 CPU: 29881.7, 0.00907306/step Wall: 29881.7, 0.00907306/step, 13.8704 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44496500 1919.4007 10354.3110 6855.3791 79.3138 -67546.7329 -621.1892 0.0000 0.0000 21933.9527 -27025.5647 309.9598 -48959.5174 -26850.6657 310.0913 -274.4523 -266.3699 311422.3729 0.3322 1.1910 LDB: ============= START OF LOAD BALANCING ============== 29883.6 LDB: ============== END OF LOAD BALANCING =============== 29883.6 LDB: =============== DONE WITH MIGRATION ================ 29883.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29884 LDB: Largest compute 280 load 0.038936 is 12.9% of average load 0.302366 LDB: Average compute 0.011390 is 3.8% of average load 0.302366 LDB: TIME 29884 LOAD: AVG 0.302366 MAX 0.325247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29884 LOAD: AVG 0.302366 MAX 0.325247 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29884 LOAD: AVG 0.302366 MAX 0.320378 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29884 LDB: =============== DONE WITH MIGRATION ================ 29884 Info: useSync: 1 useProxySync: 0 PRESSURE: 44497000 -94.8232 -179.188 114.271 -179.188 -9.98423 -125.378 114.271 -125.378 -380.506 GPRESSURE: 44497000 -14.7584 -148.83 73.362 -115.699 -24.272 -245.832 174.313 -206.617 -345.443 PRESSAVG: 44497000 -11.8226 -44.4498 12.1631 -44.4498 46.6293 34.5318 12.1631 34.5318 0.245796 GPRESSAVG: 44497000 -11.3189 -44.532 13.0122 -46.5975 47.0875 33.6515 13.9364 31.8591 0.209956 TIMING: 44497000 CPU: 29886.2, 0.00898299/step Wall: 29886.2, 0.00898299/step, 13.7315 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44497000 1884.3091 10408.8009 6860.3252 82.3866 -67845.5992 -602.8775 0.0000 0.0000 22038.0302 -27174.6247 311.4305 -49212.6549 -26994.7727 310.7376 -161.7710 -128.1579 310682.7012 11.6842 11.9929 PRESSURE: 44497500 -86.4644 -70.9814 134.836 -70.9814 -203.955 41.4391 134.836 41.4391 -42.2388 GPRESSURE: 44497500 -90.2347 -255.633 222.915 -313.512 -137.644 52.208 211.35 52.1843 -101.93 PRESSAVG: 44497500 4.85566 -30.4405 51.2409 -30.4405 44.2309 -24.9903 51.2409 -24.9903 30.6402 GPRESSAVG: 44497500 5.80048 -30.9403 50.228 -31.311 44.1585 -27.9953 51.0556 -24.2661 29.3791 TIMING: 44497500 CPU: 29890.7, 0.00908894/step Wall: 29890.7, 0.00908894/step, 13.8922 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44497500 1937.2540 10412.5872 6926.8337 79.3086 -67962.4098 -593.6490 0.0000 0.0000 22025.3859 -27174.6894 311.2518 -49200.0753 -27006.0754 310.9343 -110.8860 -109.9362 309750.1213 26.5756 26.4460 PRESSURE: 44498000 -494.093 1.26107 -17.2531 1.26107 -538.27 150.855 -17.2531 150.855 4.75775 GPRESSURE: 44498000 -397.845 -10.9535 -134.494 62.0634 -545.562 197.931 102.916 218.164 -22.4552 PRESSAVG: 44498000 32.0727 4.06896 -24.1275 4.06896 55.5965 37.8887 -24.1275 37.8887 -29.9006 GPRESSAVG: 44498000 31.5572 3.15324 -23.3814 3.78311 56.3853 37.4584 -24.2881 36.9445 -29.0224 TIMING: 44498000 CPU: 29895.2, 0.0090309/step Wall: 29895.2, 0.0090309/step, 13.8022 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44498000 1903.5331 10489.6361 6909.3929 89.9112 -67726.7023 -557.9079 0.0000 0.0000 21757.5532 -27134.5836 307.4670 -48892.1368 -26967.5977 310.6382 -342.5350 -321.9542 311908.6570 19.2562 19.6400 LDB: ============= START OF LOAD BALANCING ============== 29898.1 LDB: ============== END OF LOAD BALANCING =============== 29898.1 LDB: =============== DONE WITH MIGRATION ================ 29898.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29898.4 LDB: Largest compute 130 load 0.036159 is 12.1% of average load 0.299889 LDB: Average compute 0.011297 is 3.8% of average load 0.299889 LDB: TIME 29898.4 LOAD: AVG 0.299889 MAX 0.331602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29898.5 LOAD: AVG 0.299889 MAX 0.331602 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29898.5 LOAD: AVG 0.299889 MAX 0.317615 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29898.5 LDB: =============== DONE WITH MIGRATION ================ 29898.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44498500 259.135 44.3734 -103.337 44.3734 -350.529 -19.355 -103.337 -19.355 585.923 GPRESSURE: 44498500 328.875 55.1057 -115.837 65.1748 -242.209 13.5307 -68.2887 -185.795 497.19 PRESSAVG: 44498500 -30.7921 -33.6631 39.2072 -33.6631 -7.45365 18.968 39.2072 18.968 -0.821253 GPRESSAVG: 44498500 -34.2422 -34.9459 38.3782 -33.7377 -6.7445 19.6451 37.3428 17.9438 0.416439 TIMING: 44498500 CPU: 29899.7, 0.00897037/step Wall: 29899.7, 0.00897037/step, 13.7085 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44498500 1896.5171 10283.8020 6909.4623 71.4420 -67925.6649 -460.9260 0.0000 0.0000 22041.1333 -27184.2341 311.4744 -49225.3674 -27014.5653 310.0755 164.8429 194.6187 312152.9010 -13.0223 -13.5234 PRESSURE: 44499000 439.132 81.5955 -553.721 81.5955 284.37 -280.422 -553.721 -280.422 -74.1254 GPRESSURE: 44499000 274.962 58.4352 -456.979 83.292 337.338 -159.1 -262.176 -187.6 106.761 PRESSAVG: 44499000 -67.0212 2.04091 -33.2978 2.04091 13.8854 -0.398304 -33.2978 -0.398304 -36.0464 GPRESSAVG: 44499000 -65.2766 1.66074 -32.2728 -0.00151928 12.2972 -0.0169558 -31.6031 0.823591 -35.1072 TIMING: 44499000 CPU: 29904.3, 0.00909001/step Wall: 29904.3, 0.00909001/step, 13.89 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44499000 1881.7863 10397.5361 6869.4041 87.0496 -67751.5307 -742.4114 0.0000 0.0000 21941.5575 -27316.6086 310.0672 -49258.1661 -27145.4552 309.5693 216.4590 239.6868 311070.1511 -29.7274 -29.3622 PRESSURE: 44499500 -420.805 -303.875 -198.549 -303.875 -700.841 -62.9003 -198.549 -62.9003 -694.609 GPRESSURE: 44499500 -521.593 -324.997 -372.909 -256.018 -506.952 -150.639 -148.886 -26.5083 -758.188 PRESSAVG: 44499500 24.0546 13.2333 -5.50543 13.2333 54.2558 5.84237 -5.50543 5.84237 13.3013 GPRESSAVG: 44499500 23.7438 13.3144 -5.55391 12.3523 53.9273 5.78212 -4.54931 3.81976 14.3257 TIMING: 44499500 CPU: 29908.8, 0.00905022/step Wall: 29908.8, 0.00905022/step, 13.828 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44499500 1925.7268 10224.1385 6850.5519 83.9910 -67735.3483 -537.4665 0.0000 0.0000 21778.9658 -27409.4408 307.7696 -49188.4067 -27230.9015 309.1219 -605.4181 -595.5779 310434.6297 30.5372 30.6656 LDB: ============= START OF LOAD BALANCING ============== 29912.6 LDB: ============== END OF LOAD BALANCING =============== 29912.6 LDB: =============== DONE WITH MIGRATION ================ 29912.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29912.9 LDB: Largest compute 136 load 0.037216 is 12.4% of average load 0.300387 LDB: Average compute 0.011333 is 3.8% of average load 0.300387 LDB: TIME 29912.9 LOAD: AVG 0.300387 MAX 0.3292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29912.9 LOAD: AVG 0.300387 MAX 0.3292 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29912.9 LOAD: AVG 0.300387 MAX 0.318214 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29912.9 LDB: =============== DONE WITH MIGRATION ================ 29912.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44500000 WRITING COORDINATES TO RESTART FILE AT STEP 44500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44500000 730.473 -82.956 249.824 -82.956 -514.724 -164.422 249.824 -164.422 276.08 GPRESSURE: 44500000 719.734 -88.4288 203.999 -263.554 -378.833 -327.392 308.316 -50.8915 225.858 PRESSAVG: 44500000 -5.64596 -20.6581 -29.9226 -20.6581 -4.99265 60.8901 -29.9226 60.8901 0.59989 GPRESSAVG: 44500000 -4.54694 -19.2032 -28.9922 -21.0542 -5.22685 60.6563 -30.7527 60.3321 1.37552 TIMING: 44500000 CPU: 29913.3, 0.00907105/step Wall: 29913.3, 0.00907105/step, 13.8586 hours remaining, 3750.339844 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: 44500000 1853.4162 10164.8944 6899.5422 75.8841 -67761.6689 -592.4677 0.0000 0.0000 21880.8031 -27479.5967 309.2087 -49360.3997 -27302.6470 309.3746 163.9430 188.9194 311443.9403 -3.3462 -2.7994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44500000 PRESSURE: 44500500 18.2061 -276.067 279.42 -276.067 -212.294 49.0758 279.42 49.0758 -44.131 GPRESSURE: 44500500 1.5195 -431.216 208.889 -131.664 -172.411 -76.9546 104.188 -93.7353 -10.147 PRESSAVG: 44500500 31.0195 -45.166 16.3042 -45.166 -0.0298611 -24.6691 16.3042 -24.6691 -8.29771 GPRESSAVG: 44500500 29.4403 -44.2202 16.7472 -43.9668 -0.376136 -25.0424 15.6415 -23.9902 -8.43658 TIMING: 44500500 CPU: 29917.8, 0.00895023/step Wall: 29917.8, 0.00895023/step, 13.6727 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44500500 1929.6498 10284.6551 6918.5055 89.3664 -67512.1687 -695.3252 0.0000 0.0000 22058.1744 -26927.1426 311.7152 -48985.3171 -26752.6830 310.1272 -79.4064 -60.3461 310715.3925 7.5640 6.8759 PRESSURE: 44501000 203.59 458.929 131.483 458.929 125.293 -259.704 131.483 -259.704 -534.923 GPRESSURE: 44501000 212.955 653.906 113.391 532.732 40.5476 -424.1 291.254 -132.985 -411.318 PRESSAVG: 44501000 72.8403 -27.7917 45.8267 -27.7917 -44.0527 -5.75128 45.8267 -5.75128 36.0879 GPRESSAVG: 44501000 71.0693 -27.5727 45.4558 -30.0403 -43.1834 -5.67045 46.2483 -7.52205 36.9631 TIMING: 44501000 CPU: 29922.3, 0.00892158/step Wall: 29922.3, 0.00892158/step, 13.6277 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44501000 1935.4444 10324.7054 6852.4888 84.2439 -67988.4375 -413.2541 0.0000 0.0000 22066.6852 -27138.1240 311.8355 -49204.8091 -26960.7363 310.5093 -68.6801 -52.6052 311216.4835 21.6252 21.6163 LDB: ============= START OF LOAD BALANCING ============== 29926.9 LDB: ============== END OF LOAD BALANCING =============== 29926.9 LDB: =============== DONE WITH MIGRATION ================ 29926.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29927.2 LDB: Largest compute 116 load 0.037435 is 12.5% of average load 0.300371 LDB: Average compute 0.011388 is 3.8% of average load 0.300371 LDB: TIME 29927.3 LOAD: AVG 0.300371 MAX 0.324473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29927.3 LOAD: AVG 0.300371 MAX 0.324473 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29927.3 LOAD: AVG 0.300371 MAX 0.318174 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29927.3 LDB: =============== DONE WITH MIGRATION ================ 29927.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44501500 132.906 241.07 21.0229 241.07 13.4002 -215.29 21.0229 -215.29 -158.967 GPRESSURE: 44501500 226.336 125.066 -125.284 204.811 -48.0322 -274.865 65.6917 -48.9164 -79.5483 PRESSAVG: 44501500 25.0529 -13.1104 19.0843 -13.1104 -71.1059 35.5027 19.0843 35.5027 -21.803 GPRESSAVG: 44501500 24.8951 -15.8734 19.4779 -13.3823 -71.7997 34.0079 21.9682 34.1991 -22.0858 TIMING: 44501500 CPU: 29926.8, 0.00897039/step Wall: 29926.8, 0.00897039/step, 13.701 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44501500 1792.7207 10307.6299 6879.1302 84.9278 -67771.2311 -570.5499 0.0000 0.0000 22068.2439 -27209.1286 311.8575 -49277.3724 -27030.3056 309.4754 -4.2202 32.9185 310941.3800 -22.6187 -22.9968 PRESSURE: 44502000 -637.327 -342.202 52.3928 -342.202 -252.576 -224.79 52.3928 -224.79 157.111 GPRESSURE: 44502000 -571.495 -305.304 -67.3643 -270.29 -253.309 -65.0128 269.099 -274.809 190.139 PRESSAVG: 44502000 5.98145 16.4504 32.7794 16.4504 -1.43062 35.6933 32.7794 35.6933 27.5065 GPRESSAVG: 44502000 7.21619 17.3878 31.7192 14.1344 -3.41827 35.9424 31.266 34.3797 26.1583 TIMING: 44502000 CPU: 29931.3, 0.00905909/step Wall: 29931.3, 0.00905909/step, 13.8352 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44502000 1918.1938 10321.8657 6840.4175 76.3259 -67544.1363 -661.5574 0.0000 0.0000 22027.9524 -27020.9385 311.2881 -49048.8909 -26852.8809 310.2722 -244.2641 -211.5554 312055.2167 10.6858 9.9854 PRESSURE: 44502500 -511.21 89.7624 -15.5489 89.7624 -226.356 303.468 -15.5489 303.468 -390.663 GPRESSURE: 44502500 -378.89 188.32 -149.076 -9.27079 -275.311 275.006 -35.398 625.321 -438.576 PRESSAVG: 44502500 -38.0623 31.2921 -34.4306 31.2921 40.6989 -3.22484 -34.4306 -3.22484 16.8429 GPRESSAVG: 44502500 -36.6347 32.9259 -33.8475 31.1001 43.2985 -3.23539 -32.4129 -0.642813 15.475 TIMING: 44502500 CPU: 29935.8, 0.00901017/step Wall: 29935.8, 0.00901017/step, 13.7593 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44502500 1920.4981 10354.3668 6883.5082 79.7067 -67831.4608 -614.4049 0.0000 0.0000 21910.8631 -27296.9229 309.6335 -49207.7860 -27125.2203 309.8093 -376.0762 -364.2591 311259.6371 6.4932 7.3796 LDB: ============= START OF LOAD BALANCING ============== 29941.3 LDB: ============== END OF LOAD BALANCING =============== 29941.3 LDB: =============== DONE WITH MIGRATION ================ 29941.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29941.7 LDB: Largest compute 280 load 0.037510 is 12.5% of average load 0.300449 LDB: Average compute 0.011322 is 3.8% of average load 0.300449 LDB: TIME 29941.7 LOAD: AVG 0.300449 MAX 0.337773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29941.7 LOAD: AVG 0.300449 MAX 0.337773 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29941.7 LOAD: AVG 0.300449 MAX 0.318422 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29941.7 LDB: =============== DONE WITH MIGRATION ================ 29941.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44503000 341.872 226.487 -455.133 226.487 458.585 -364.449 -455.133 -364.449 92.9793 GPRESSURE: 44503000 514.948 369.78 -352.549 42.694 283.013 -338.21 -387.102 -245.22 162.31 PRESSAVG: 44503000 0.812952 -4.81064 -10.8889 -4.81064 -20.2876 -14.632 -10.8889 -14.632 5.97806 GPRESSAVG: 44503000 -0.540166 -4.90854 -10.946 -3.84319 -21.2196 -12.8189 -10.7485 -16.9145 6.50877 TIMING: 44503000 CPU: 29940.3, 0.00897831/step Wall: 29940.3, 0.00897831/step, 13.7094 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44503000 1868.8852 10278.0719 6884.2756 70.4340 -67885.7236 -385.3859 0.0000 0.0000 22026.0813 -27143.3617 311.2617 -49169.4429 -26967.2410 309.6253 297.8119 320.0904 312207.6417 -4.4989 -5.0837 PRESSURE: 44503500 258.824 -405.903 154.404 -405.903 621.762 -121.108 154.404 -121.108 284.52 GPRESSURE: 44503500 391.594 -596.578 236.979 -419.357 527.539 -82.505 118.288 -65.9815 306.882 PRESSAVG: 44503500 3.35708 -50.429 72.469 -50.429 -52.4391 5.23198 72.469 5.23198 -3.49347 GPRESSAVG: 44503500 4.19476 -50.912 71.8717 -50.8493 -53.3409 5.38197 72.5284 6.11864 -2.69418 TIMING: 44503500 CPU: 29944.8, 0.00895887/step Wall: 29944.8, 0.00895887/step, 13.6785 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44503500 1870.7675 10244.0776 6879.8376 80.8490 -67805.6274 -456.7829 0.0000 0.0000 22040.3595 -27146.5191 311.4634 -49186.8786 -26973.2128 310.5602 388.3688 408.6718 312224.1378 -17.5252 -17.2801 PRESSURE: 44504000 341.038 -6.15965 -19.4066 -6.15965 -229.176 -487.909 -19.4066 -487.909 347.076 GPRESSURE: 44504000 333.591 88.1878 159.702 46.4282 -207.054 -430.848 -63.1777 -451.205 398.053 PRESSAVG: 44504000 9.43023 -43.7347 1.44635 -43.7347 -72.407 16.6504 1.44635 16.6504 -24.1027 GPRESSAVG: 44504000 10.3677 -46.8894 1.03121 -42.6152 -71.0809 16.7083 1.74131 16.2642 -25.2947 TIMING: 44504000 CPU: 29949.2, 0.00891059/step Wall: 29949.2, 0.00891059/step, 13.6035 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44504000 1902.1151 10398.6231 6851.7463 81.6799 -67955.7156 -547.4488 0.0000 0.0000 21865.3940 -27403.6061 308.9909 -49269.0001 -27232.6729 309.1168 152.9794 174.8633 311361.1183 -29.0265 -28.6693 PRESSURE: 44504500 375.78 286.991 -177.277 286.991 -375.524 -75.5185 -177.277 -75.5185 431.452 GPRESSURE: 44504500 262.618 159.784 -120.541 458.696 -117.061 -107.902 -233.66 64.8511 315.828 PRESSAVG: 44504500 31.9984 -64.718 55.8832 -64.718 -37.2983 -51.0505 55.8832 -51.0505 10.1019 GPRESSAVG: 44504500 31.3069 -67.0582 55.6787 -62.3155 -36.442 -50.0997 54.3673 -49.8109 9.53636 TIMING: 44504500 CPU: 29953.6, 0.00885409/step Wall: 29953.6, 0.00885409/step, 13.516 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44504500 1832.5575 10351.3567 6842.6850 75.8452 -67593.9868 -769.4877 0.0000 0.0000 21863.2806 -27397.7496 308.9611 -49261.0302 -27221.4409 309.3840 143.9028 153.7953 311079.9834 1.6007 1.4671 LDB: ============= START OF LOAD BALANCING ============== 29955.6 LDB: ============== END OF LOAD BALANCING =============== 29955.6 LDB: =============== DONE WITH MIGRATION ================ 29955.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29955.9 LDB: Largest compute 280 load 0.041579 is 13.8% of average load 0.302347 LDB: Average compute 0.011381 is 3.8% of average load 0.302347 LDB: TIME 29955.9 LOAD: AVG 0.302347 MAX 0.326277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29956 LOAD: AVG 0.302347 MAX 0.326277 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29956 LOAD: AVG 0.302347 MAX 0.319444 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29956 LDB: =============== DONE WITH MIGRATION ================ 29956 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44505000 WRITING COORDINATES TO RESTART FILE AT STEP 44505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44505000 -582.063 -38.5322 73.1011 -38.5322 -413.992 -256.107 73.1011 -256.107 -477.447 GPRESSURE: 44505000 -657.897 56.1725 170.542 -184.293 -293.088 -364.818 33.146 -262.993 -575.233 PRESSAVG: 44505000 72.4132 -19.3849 -29.9373 -19.3849 -59.6749 12.018 -29.9373 12.018 4.74097 GPRESSAVG: 44505000 74.6538 -19.6717 -28.7335 -19.3835 -60.541 12.0188 -30.6149 11.069 5.44088 TIMING: 44505000 CPU: 29958.1, 0.00901307/step Wall: 29958.1, 0.00901307/step, 13.7575 hours remaining, 3750.339844 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: 44505000 1797.2130 10534.8165 6863.1491 74.3990 -67616.9232 -770.0588 0.0000 0.0000 21954.5483 -27162.8562 310.2508 -49117.4046 -26989.0555 309.8572 -491.1675 -508.7394 310688.2492 5.8264 6.5179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44505000 PRESSURE: 44505500 241.845 -17.9431 -355.76 -17.9431 -4.44028 -201.232 -355.76 -201.232 126.575 GPRESSURE: 44505500 157.621 -116.754 -293.688 -15.0112 27.8725 -282.118 -200.554 -174.087 257.653 PRESSAVG: 44505500 -9.17793 -83.077 -15.9093 -83.077 54.4095 -13.4573 -15.9093 -13.4573 10.3789 GPRESSAVG: 44505500 -11.1419 -83.1416 -16.0161 -83.0516 55.8996 -13.2997 -14.107 -14.0452 10.9204 TIMING: 44505500 CPU: 29962.6, 0.00889967/step Wall: 29962.6, 0.00889967/step, 13.5831 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44505500 1866.9375 10332.2677 6867.0150 73.9785 -67927.2849 -426.7274 0.0000 0.0000 21735.1356 -27478.6780 307.1502 -49213.8136 -27317.1228 310.2622 121.3266 147.7156 311465.2549 18.5368 18.5594 PRESSURE: 44506000 -656.696 355.707 452.282 355.707 174.116 -197.321 452.282 -197.321 199.527 GPRESSURE: 44506000 -514.653 202.056 449.015 509.419 26.2406 -296.068 275.328 -341.408 279.266 PRESSAVG: 44506000 -47.8506 -67.3657 -39.1516 -67.3657 19.2764 -41.759 -39.1516 -41.759 -9.13363 GPRESSAVG: 44506000 -49.8276 -67.1415 -40.4124 -66.4867 18.8935 -39.9958 -39.7224 -42.3821 -7.33334 TIMING: 44506000 CPU: 29967, 0.00887737/step Wall: 29967, 0.00887737/step, 13.5478 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44506000 1883.4606 10495.3034 6864.4227 83.4595 -68063.7464 -463.5662 0.0000 0.0000 21924.0627 -27276.6038 309.8200 -49200.6665 -27097.3859 309.9695 -94.3507 -69.7156 310585.4612 -12.5693 -12.7558 LDB: ============= START OF LOAD BALANCING ============== 29969.9 LDB: ============== END OF LOAD BALANCING =============== 29969.9 LDB: =============== DONE WITH MIGRATION ================ 29969.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29970.2 LDB: Largest compute 116 load 0.036833 is 12.2% of average load 0.302346 LDB: Average compute 0.011429 is 3.8% of average load 0.302346 LDB: TIME 29970.2 LOAD: AVG 0.302346 MAX 0.329851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29970.2 LOAD: AVG 0.302346 MAX 0.329851 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29970.2 LOAD: AVG 0.302346 MAX 0.320099 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29970.2 LDB: =============== DONE WITH MIGRATION ================ 29970.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44506500 151.815 59.4688 -103.054 59.4688 -370.904 -470.192 -103.054 -470.192 -186.588 GPRESSURE: 44506500 99.3345 -51.1212 -94.6314 -145.171 -419.525 -521.973 19.0921 -401.183 -47.5612 PRESSAVG: 44506500 -3.99705 -30.2905 22.119 -30.2905 23.7204 -23.0717 22.119 -23.0717 -10.1522 GPRESSAVG: 44506500 -3.20901 -30.9729 22.3022 -29.8018 23.7856 -23.4642 22.4146 -22.5015 -10.5779 TIMING: 44506500 CPU: 29971.5, 0.00887019/step Wall: 29971.5, 0.00887019/step, 13.5357 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44506500 1787.9532 10423.3378 6855.3421 83.1555 -67866.4858 -684.9067 0.0000 0.0000 21899.1000 -27502.5038 309.4672 -49401.6038 -27329.2963 309.9269 -135.2254 -122.5840 310272.1769 3.1904 3.3329 PRESSURE: 44507000 412.457 -173.158 -57.807 -173.158 -35.7927 -173.456 -57.807 -173.456 692.447 GPRESSURE: 44507000 372.738 -200.457 -86.0005 -244.282 11.6325 -84.9724 205.708 -234.388 711.901 PRESSAVG: 44507000 -12.7634 8.89156 46.9175 8.89156 7.85304 -57.6106 46.9175 -57.6106 15.0552 GPRESSAVG: 44507000 -13.7756 6.85978 47.8143 9.21961 9.7636 -56.5473 46.5017 -57.4854 12.2371 TIMING: 44507000 CPU: 29976, 0.00897759/step Wall: 29976, 0.00897759/step, 13.6983 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44507000 1919.6899 10399.6660 6824.4115 78.8535 -67755.0989 -649.9565 0.0000 0.0000 21969.1775 -27213.2570 310.4575 -49182.4345 -27046.6066 310.0602 356.3703 365.4239 311057.6587 3.3816 2.7417 PRESSURE: 44507500 -342.092 -253.56 60.8037 -253.56 38.0689 -268.024 60.8037 -268.024 -161.026 GPRESSURE: 44507500 -170.539 -170.716 35.3988 -187.55 -153.134 -155.244 129.882 -415.957 -110.527 PRESSAVG: 44507500 -70.6419 53.5519 24.3368 53.5519 48.7506 -101.733 24.3368 -101.733 -40.6453 GPRESSAVG: 44507500 -68.6165 52.3341 24.9097 55.5991 47.2576 -101.073 25.0322 -102.943 -39.7637 TIMING: 44507500 CPU: 29980.4, 0.00896367/step Wall: 29980.4, 0.00896367/step, 13.6758 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44507500 1916.2427 10415.6442 6921.8722 80.2709 -68144.1765 -472.3128 0.0000 0.0000 21953.0381 -27329.4213 310.2295 -49282.4594 -27152.4291 310.7059 -155.0164 -144.7332 309709.1205 -20.8456 -20.3742 LDB: ============= START OF LOAD BALANCING ============== 29984.2 LDB: ============== END OF LOAD BALANCING =============== 29984.2 LDB: =============== DONE WITH MIGRATION ================ 29984.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29984.5 LDB: Largest compute 2510 load 0.037403 is 12.4% of average load 0.300431 LDB: Average compute 0.011342 is 3.8% of average load 0.300431 LDB: TIME 29984.5 LOAD: AVG 0.300431 MAX 0.328472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29984.5 LOAD: AVG 0.300431 MAX 0.328472 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29984.5 LOAD: AVG 0.300431 MAX 0.317237 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29984.5 LDB: =============== DONE WITH MIGRATION ================ 29984.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44508000 -392.617 79.5754 239.706 79.5754 320.809 186.2 239.706 186.2 689.039 GPRESSURE: 44508000 -333.671 98.8636 316.167 -42.9316 430.427 179.429 216.874 109.757 601.469 PRESSAVG: 44508000 -83.0303 39.2929 15.1566 39.2929 0.660218 -41.8909 15.1566 -41.8909 -41.6458 GPRESSAVG: 44508000 -82.8252 37.0955 15.4112 38.4548 0.605827 -42.2854 17.5662 -42.3657 -40.0903 TIMING: 44508000 CPU: 29984.9, 0.0089413/step Wall: 29984.9, 0.00894131/step, 13.6405 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44508000 1913.7823 10292.4765 6876.1277 77.7463 -67765.5923 -573.1981 0.0000 0.0000 21745.4935 -27433.1640 307.2965 -49178.6575 -27271.7601 308.9272 205.7438 232.7417 311651.3565 -41.3386 -40.7699 PRESSURE: 44508500 -55.4622 -180.196 177.781 -180.196 295.259 -197.286 177.781 -197.286 -350.13 GPRESSURE: 44508500 -47.9397 -418.283 18.7945 70.7375 264.725 -120.317 139.165 41.4337 -350.729 PRESSAVG: 44508500 16.587 -6.07623 -4.6836 -6.07623 1.30084 -35.4444 -4.6836 -35.4444 25.306 GPRESSAVG: 44508500 15.7062 -3.56992 -4.07506 -6.77528 2.11945 -36.4663 -3.93157 -33.699 25.0997 TIMING: 44508500 CPU: 29989.4, 0.0089151/step Wall: 29989.4, 0.0089151/step, 13.5992 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44508500 1865.7423 10447.1921 6908.1396 80.2070 -67888.6639 -589.3257 0.0000 0.0000 21806.3447 -27370.3639 308.1565 -49176.7086 -27202.9448 308.5059 -36.7780 -44.6480 311096.2785 14.3979 14.3085 PRESSURE: 44509000 105.029 -150.568 39.9044 -150.568 10.1262 -13.2338 39.9044 -13.2338 -112.492 GPRESSURE: 44509000 74.3267 -206.602 -36.8189 -87.3027 63.1757 -63.1343 49.3 219.818 -97.1896 PRESSAVG: 44509000 10.3864 -55.7111 18.5467 -55.7111 2.99092 -25.1168 18.5467 -25.1168 0.995327 GPRESSAVG: 44509000 11.6985 -55.1995 20.9333 -54.4638 1.58874 -26.2367 19.5017 -23.9477 0.295214 TIMING: 44509000 CPU: 29993.8, 0.0089193/step Wall: 29993.8, 0.0089193/step, 13.6044 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44509000 1876.6260 10445.0392 6891.9366 92.3856 -67690.2835 -614.7881 0.0000 0.0000 21830.3362 -27168.7478 308.4955 -48999.0841 -27000.0881 310.2896 0.8877 13.4376 310446.2785 4.7909 4.5275 LDB: ============= START OF LOAD BALANCING ============== 29998.5 LDB: ============== END OF LOAD BALANCING =============== 29998.5 LDB: =============== DONE WITH MIGRATION ================ 29998.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 29998.8 LDB: Largest compute 2616 load 0.037137 is 12.3% of average load 0.302537 LDB: Average compute 0.011393 is 3.8% of average load 0.302537 LDB: TIME 29998.8 LOAD: AVG 0.302537 MAX 0.328798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 29998.8 LOAD: AVG 0.302537 MAX 0.328798 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 29998.8 LOAD: AVG 0.302537 MAX 0.319738 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 29998.8 LDB: =============== DONE WITH MIGRATION ================ 29998.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44509500 -328.923 375.807 -176.284 375.807 -286.878 164.931 -176.284 164.931 -282.467 GPRESSURE: 44509500 -327.982 195.922 64.4034 364.812 -158.814 27.7094 -217.971 340.619 -387.071 PRESSAVG: 44509500 72.6751 -44.9619 1.90388 -44.9619 -52.4314 19.1063 1.90388 19.1063 -2.88625 GPRESSAVG: 44509500 73.5456 -42.4382 1.62621 -44.822 -51.0373 17.7433 3.3669 20.1935 -2.15107 TIMING: 44509500 CPU: 29998.3, 0.00900204/step Wall: 29998.3, 0.00900204/step, 13.7294 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44509500 1865.8065 10589.2238 6881.7265 89.8385 -67936.4594 -536.6144 0.0000 0.0000 21813.0085 -27233.4700 308.2506 -49046.4785 -27060.9212 310.1686 -299.4226 -291.2889 310391.9661 5.7858 6.7857 WRITING COORDINATES TO DCD FILE AT STEP 44510000 WRITING COORDINATES TO RESTART FILE AT STEP 44510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44510000 57.3097 -151.194 -244.489 -151.194 178.535 -47.2221 -244.489 -47.2221 -881.088 GPRESSURE: 44510000 -92.4969 41.6862 -102.46 -77.2205 106.051 -139.999 -281.771 -277.585 -552.72 PRESSAVG: 44510000 -10.821 -2.05553 -28.0605 -2.05553 -26.419 -26.5609 -28.0605 -26.5609 -11.5429 GPRESSAVG: 44510000 -12.0291 -0.998023 -26.7493 0.102988 -24.8345 -27.3176 -27.3656 -26.8189 -10.4503 TIMING: 44510000 CPU: 30002.8, 0.00893068/step Wall: 30002.8, 0.00893068/step, 13.6193 hours remaining, 3750.339844 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: 44510000 1900.1953 10432.1612 6946.6236 77.3398 -67740.3681 -664.9250 0.0000 0.0000 21961.7498 -27087.2233 310.3526 -49048.9731 -26915.9982 310.7618 -215.0814 -179.7218 312139.2926 -16.2610 -15.7713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44510000 PRESSURE: 44510500 -366.844 104.904 -43.5019 104.904 -535.476 118.573 -43.5019 118.573 -214.652 GPRESSURE: 44510500 -369.629 58.2043 -3.71503 67.6242 -447.647 61.3816 -112.372 219.879 -265.926 PRESSAVG: 44510500 110.372 66.8276 13.843 66.8276 -104.411 44.6486 13.843 44.6486 30.4232 GPRESSAVG: 44510500 110.159 67.1616 11.1657 67.4611 -105.268 42.9714 13.19 45.1368 32.7972 TIMING: 44510500 CPU: 30007.2, 0.00889732/step Wall: 30007.2, 0.00889732/step, 13.5672 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44510500 1894.2850 10381.4617 6886.4640 80.4433 -67536.8139 -807.7623 0.0000 0.0000 21943.0465 -27158.8759 310.0883 -49101.9223 -26979.4656 310.9694 -372.3240 -361.0672 312342.5050 12.1281 12.5627 LDB: ============= START OF LOAD BALANCING ============== 30012.8 LDB: ============== END OF LOAD BALANCING =============== 30012.8 LDB: =============== DONE WITH MIGRATION ================ 30012.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30013.1 LDB: Largest compute 2510 load 0.038040 is 12.6% of average load 0.302664 LDB: Average compute 0.011352 is 3.8% of average load 0.302664 LDB: TIME 30013.2 LOAD: AVG 0.302664 MAX 0.327064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30013.2 LOAD: AVG 0.302664 MAX 0.327064 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30013.2 LOAD: AVG 0.302664 MAX 0.320628 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30013.2 LDB: =============== DONE WITH MIGRATION ================ 30013.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44511000 -433.855 110.38 -82.8515 110.38 -485.428 332.883 -82.8515 332.883 -111.441 GPRESSURE: 44511000 -396.833 165.455 -61.9949 -56.2133 -351.685 199.102 -169.201 271.786 -140.98 PRESSAVG: 44511000 12.7092 6.17588 -24.8297 6.17588 12.7711 23.1765 -24.8297 23.1765 47.3005 GPRESSAVG: 44511000 10.7421 5.74299 -22.5216 6.63527 14.3435 22.9509 -26.4836 22.1944 46.2719 TIMING: 44511000 CPU: 30011.8, 0.00901966/step Wall: 30011.8, 0.00901966/step, 13.7525 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44511000 1896.1482 10293.5497 6854.3377 82.0850 -67985.1715 -483.7015 0.0000 0.0000 22054.8204 -27287.9321 311.6678 -49342.7524 -27104.2629 310.7194 -343.5746 -296.4995 311837.0255 24.2603 23.7858 PRESSURE: 44511500 94.2395 -209.921 -32.3335 -209.921 -575.328 -11.3915 -32.3335 -11.3915 155.242 GPRESSURE: 44511500 63.5722 -281.362 -80.2435 -390.387 -586.609 -158.89 -206.747 130.661 174.195 PRESSAVG: 44511500 18.588 -3.10017 -40.8366 -3.10017 -27.3988 78.0936 -40.8366 78.0936 -41.1581 GPRESSAVG: 44511500 18.4128 -3.13073 -40.4234 -1.70334 -27.6102 77.6076 -42.2995 77.705 -39.0784 TIMING: 44511500 CPU: 30016.2, 0.00891677/step Wall: 30016.2, 0.00891677/step, 13.5944 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44511500 1855.0685 10506.2497 6913.2133 81.2955 -67787.4862 -641.9354 0.0000 0.0000 22106.5945 -26967.0002 312.3994 -49073.5946 -26794.0278 311.2549 -108.6153 -116.2806 310909.3692 -16.6563 -16.0919 PRESSURE: 44512000 325.889 34.2377 102.56 34.2377 -99.3223 52.5792 102.56 52.5792 -780.459 GPRESSURE: 44512000 235.703 -30.8955 125.353 173.201 -85.5738 34.2946 -10.7053 206.958 -632.749 PRESSAVG: 44512000 36.1596 36.7454 -62.3255 36.7454 -8.00583 -48.7059 -62.3255 -48.7059 1.48633 GPRESSAVG: 44512000 36.3455 36.2217 -63.5008 36.5852 -8.04931 -47.7513 -61.7473 -51.0186 0.850113 TIMING: 44512000 CPU: 30020.7, 0.00893376/step Wall: 30020.7, 0.00893376/step, 13.619 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44512000 1886.1470 10336.0612 6884.3534 76.4011 -67547.0134 -858.9478 0.0000 0.0000 21946.6945 -27276.3039 310.1398 -49222.9984 -27100.0829 310.9230 -184.6309 -160.8735 311167.4016 9.8800 9.7154 PRESSURE: 44512500 90.5611 393.139 324.742 393.139 -373.338 -69.2495 324.742 -69.2495 297.553 GPRESSURE: 44512500 110.788 193.213 445.895 364.83 -373.497 -154.633 282.422 -135.321 332.005 PRESSAVG: 44512500 -76.525 29.0576 69.9647 29.0576 57.8402 -30.3895 69.9647 -30.3895 9.46179 GPRESSAVG: 44512500 -76.0974 27.7983 70.5426 30.8096 56.4393 -30.5588 68.8498 -26.4441 10.4414 TIMING: 44512500 CPU: 30025.1, 0.0088928/step Wall: 30025.1, 0.0088928/step, 13.5553 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44512500 1924.5939 10335.8438 6815.5180 75.2908 -67795.6002 -625.4100 0.0000 0.0000 21953.8410 -27315.9227 310.2408 -49269.7637 -27143.0776 310.1993 4.9255 23.0986 312379.4119 -3.0743 -3.0722 LDB: ============= START OF LOAD BALANCING ============== 30027.1 LDB: ============== END OF LOAD BALANCING =============== 30027.1 LDB: =============== DONE WITH MIGRATION ================ 30027.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30027.4 LDB: Largest compute 2492 load 0.038276 is 12.8% of average load 0.299893 LDB: Average compute 0.011323 is 3.8% of average load 0.299893 LDB: TIME 30027.4 LOAD: AVG 0.299893 MAX 0.324776 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30027.4 LOAD: AVG 0.299893 MAX 0.324776 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30027.4 LOAD: AVG 0.299893 MAX 0.31751 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30027.4 LDB: =============== DONE WITH MIGRATION ================ 30027.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44513000 558.932 182.761 0.738792 182.761 48.1318 268.833 0.738792 268.833 -339.027 GPRESSURE: 44513000 472.19 203.81 76.746 102.829 169.431 69.5352 -117.139 335.177 -258.421 PRESSAVG: 44513000 24.4448 38.7439 53.0105 38.7439 -4.51994 -57.6966 53.0105 -57.6966 1.7566 GPRESSAVG: 44513000 25.3979 40.4569 52.0618 36.2667 -4.48266 -57.7331 53.3393 -58.2035 0.327082 TIMING: 44513000 CPU: 30029.6, 0.00899722/step Wall: 30029.6, 0.00899722/step, 13.7133 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44513000 1869.5850 10411.2182 6878.5611 78.5606 -67774.3813 -637.6631 0.0000 0.0000 21843.4919 -27330.6276 308.6814 -49174.1195 -27170.3241 310.1414 89.3458 127.7333 309546.1840 7.2272 7.0808 PRESSURE: 44513500 -438.62 144.958 -499.518 144.958 -843.231 -25.8182 -499.518 -25.8182 75.6871 GPRESSURE: 44513500 -453.964 215.193 -271.44 -82.2424 -752.411 -31.1316 -327.994 -32.3563 65.7988 PRESSAVG: 44513500 47.2105 23.3961 -25.2534 23.3961 -12.5815 8.121 -25.2534 8.121 -10.4276 GPRESSAVG: 44513500 47.4458 21.3693 -24.637 22.1474 -15.1513 8.93061 -25.1406 6.83543 -9.85547 TIMING: 44513500 CPU: 30034.1, 0.00897573/step Wall: 30034.1, 0.00897573/step, 13.6793 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44513500 1905.3818 10444.8045 6855.9092 75.1156 -67555.2611 -638.5200 0.0000 0.0000 21726.1703 -27186.3998 307.0235 -48912.5701 -27021.7458 310.0132 -402.0545 -380.1921 311277.1848 8.0671 7.4797 PRESSURE: 44514000 -178.751 130.397 540.326 130.397 95.606 40.5548 540.326 40.5548 -341.418 GPRESSURE: 44514000 -148.447 173.747 667.17 8.5619 168.43 28.8064 455.966 197.754 -352.081 PRESSAVG: 44514000 -17.9646 -5.26952 -48.826 -5.26952 33.9283 -30.7117 -48.826 -30.7117 -11.1337 GPRESSAVG: 44514000 -16.8996 -4.43406 -50.572 -3.89394 35.4896 -32.307 -47.5925 -31.5721 -11.4674 TIMING: 44514000 CPU: 30038.6, 0.00901947/step Wall: 30038.6, 0.00901947/step, 13.7447 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44514000 1872.5777 10367.3151 6890.0932 78.7922 -67714.1452 -733.2299 0.0000 0.0000 21863.4378 -27375.1592 308.9633 -49238.5970 -27203.1409 309.7226 -141.5207 -110.6992 311024.4539 1.6100 2.3742 LDB: ============= START OF LOAD BALANCING ============== 30041.5 LDB: ============== END OF LOAD BALANCING =============== 30041.5 LDB: =============== DONE WITH MIGRATION ================ 30041.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30041.8 LDB: Largest compute 2615 load 0.038960 is 12.9% of average load 0.301016 LDB: Average compute 0.011371 is 3.8% of average load 0.301016 LDB: TIME 30041.8 LOAD: AVG 0.301016 MAX 0.323384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30041.8 LOAD: AVG 0.301016 MAX 0.323384 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30041.8 LOAD: AVG 0.301016 MAX 0.319036 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30041.8 LDB: =============== DONE WITH MIGRATION ================ 30041.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44514500 -331.083 14.8835 146.681 14.8835 -400.012 -192.499 146.681 -192.499 -164.761 GPRESSURE: 44514500 -205.091 -8.62918 250.155 -222.319 -350.519 -205.568 -7.66074 -4.90763 -259.967 PRESSAVG: 44514500 56.2145 -58.8631 -2.18626 -58.8631 1.36859 -5.81121 -2.18626 -5.81121 -18.8791 GPRESSAVG: 44514500 57.7714 -59.8672 -2.61325 -58.0923 1.30561 -4.4694 -4.2627 -6.39076 -19.4483 TIMING: 44514500 CPU: 30043.1, 0.00893764/step Wall: 30043.1, 0.00893764/step, 13.6187 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44514500 1931.7771 10399.3813 6826.7659 79.0933 -67760.5998 -698.1785 0.0000 0.0000 21815.1388 -27406.6220 308.2807 -49221.7607 -27235.6557 310.1233 -298.6184 -271.8589 311703.7617 12.9013 13.2096 WRITING COORDINATES TO DCD FILE AT STEP 44515000 WRITING COORDINATES TO RESTART FILE AT STEP 44515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44515000 -188.108 -400.076 -109.879 -400.076 -21.1398 -199.609 -109.879 -199.609 -311.293 GPRESSURE: 44515000 81.3309 -379.37 32.0208 -336.975 -11.6593 -304.217 -14.2287 -380.114 -427.4 PRESSAVG: 44515000 10.053 -26.1607 -35.5638 -26.1607 6.70891 -109.131 -35.5638 -109.131 6.59216 GPRESSAVG: 44515000 9.74157 -25.6407 -35.7665 -24.9664 6.42799 -109.777 -36.3941 -110.41 6.06745 TIMING: 44515000 CPU: 30047.5, 0.00891702/step Wall: 30047.5, 0.00891702/step, 13.5861 hours remaining, 3750.339844 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: 44515000 1879.3301 10453.3832 6833.9894 75.8680 -67755.9422 -626.7930 0.0000 0.0000 22034.3817 -27105.7827 311.3790 -49140.1645 -26937.4922 311.2095 -173.5135 -119.2428 310146.0227 7.7847 7.4123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44515000 PRESSURE: 44515500 284.331 -132.696 -201.254 -132.696 359.589 -218.48 -201.254 -218.48 -669.133 GPRESSURE: 44515500 321.496 -125.843 -70.3085 -176.892 249.927 -319.405 -288.463 -145.766 -476.368 PRESSAVG: 44515500 74.5193 -0.690392 80.9906 -0.690392 -36.778 -67.5151 80.9906 -67.5151 3.91164 GPRESSAVG: 44515500 73.9407 -0.914767 80.8055 -0.533884 -36.0042 -68.2094 80.4576 -66.3489 4.14489 TIMING: 44515500 CPU: 30052, 0.00893513/step Wall: 30052, 0.00893513/step, 13.6124 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44515500 1844.2544 10317.7202 6824.9485 81.6503 -67370.8082 -843.4486 0.0000 0.0000 22081.8526 -27063.8308 312.0498 -49145.6834 -26886.8325 310.7056 -8.4041 31.6852 310402.1554 13.8843 14.0271 LDB: ============= START OF LOAD BALANCING ============== 30055.8 LDB: ============== END OF LOAD BALANCING =============== 30055.8 LDB: =============== DONE WITH MIGRATION ================ 30055.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30056.1 LDB: Largest compute 280 load 0.038782 is 12.9% of average load 0.301678 LDB: Average compute 0.011402 is 3.8% of average load 0.301678 LDB: TIME 30056.1 LOAD: AVG 0.301678 MAX 0.328514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30056.1 LOAD: AVG 0.301678 MAX 0.328514 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30056.1 LOAD: AVG 0.301678 MAX 0.319197 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30056.1 LDB: =============== DONE WITH MIGRATION ================ 30056.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44516000 157.004 -59.9983 -478.863 -59.9983 711.042 19.0108 -478.863 19.0108 341.256 GPRESSURE: 44516000 35.5804 -30.8175 -527.003 -5.74709 817.304 -79.2905 -440.264 54.9557 424.755 PRESSAVG: 44516000 -0.349137 36.2284 16.1069 36.2284 32.9985 -20.2303 16.1069 -20.2303 10.7551 GPRESSAVG: 44516000 -2.03324 38.0437 15.271 33.74 32.3495 -16.7914 17.3748 -19.6836 11.1721 TIMING: 44516000 CPU: 30056.5, 0.00902929/step Wall: 30056.5, 0.00902929/step, 13.7546 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44516000 1889.3162 10369.6096 6874.4982 84.5766 -67559.6036 -625.1207 0.0000 0.0000 21952.5491 -27014.1745 310.2226 -48966.7236 -26848.0288 311.1937 403.1009 425.8796 310809.8411 14.4682 13.8295 PRESSURE: 44516500 338.053 -430.924 -154.356 -430.924 278.53 -30.2223 -154.356 -30.2223 -174.429 GPRESSURE: 44516500 452.802 -359.675 -61.8724 -512.941 311.121 37.113 -279.55 -68.2754 -237.594 PRESSAVG: 44516500 9.36063 -30.1335 -26.6076 -30.1335 -22.9938 -20.322 -26.6076 -20.322 3.89877 GPRESSAVG: 44516500 11.1686 -29.207 -26.1729 -29.0017 -23.7572 -24.3371 -26.4468 -20.1523 3.27677 TIMING: 44516500 CPU: 30061, 0.00896633/step Wall: 30061, 0.00896633/step, 13.6575 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44516500 1860.8968 10422.7851 6774.0693 90.4591 -67417.6414 -771.8817 0.0000 0.0000 21990.9334 -27050.3794 310.7650 -49041.3128 -26874.1933 311.6844 147.3845 175.4431 311128.8380 -3.2448 -3.1040 PRESSURE: 44517000 -659.636 353.366 -302.959 353.366 -218.316 379.651 -302.959 379.651 -51.1349 GPRESSURE: 44517000 -518.404 421.673 -313.165 134.827 -385.496 366.374 -478.884 344.274 39.5905 PRESSAVG: 44517000 54.5468 -26.1439 -31.2551 -26.1439 -25.5939 18.9818 -31.2551 18.9818 -5.67591 GPRESSAVG: 44517000 54.6044 -28.2988 -32.166 -27.0751 -26.0184 19.1087 -31.2195 16.8503 -6.42517 TIMING: 44517000 CPU: 30065.5, 0.00891714/step Wall: 30065.5, 0.00891714/step, 13.5813 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44517000 1849.9392 10352.4566 6865.9911 82.2416 -67323.5451 -860.9712 0.0000 0.0000 21982.8468 -27051.0410 310.6507 -49033.8878 -26888.8292 310.2975 -309.6954 -288.1033 312097.2356 7.7590 7.3870 LDB: ============= START OF LOAD BALANCING ============== 30070.1 LDB: ============== END OF LOAD BALANCING =============== 30070.1 LDB: =============== DONE WITH MIGRATION ================ 30070.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30070.5 LDB: Largest compute 280 load 0.038728 is 12.8% of average load 0.302035 LDB: Average compute 0.011360 is 3.8% of average load 0.302035 LDB: TIME 30070.5 LOAD: AVG 0.302035 MAX 0.329318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30070.5 LOAD: AVG 0.302035 MAX 0.329318 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30070.5 LOAD: AVG 0.302035 MAX 0.320147 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30070.5 LDB: =============== DONE WITH MIGRATION ================ 30070.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44517500 62.254 198.251 344.675 198.251 -105.203 15.4328 344.675 15.4328 -221.753 GPRESSURE: 44517500 100.474 247.591 295.444 253.44 -28.7248 -129.775 312.613 199.118 -284.222 PRESSAVG: 44517500 3.59189 25.4203 -18.358 25.4203 -28.9496 -50.2909 -18.358 -50.2909 6.60008 GPRESSAVG: 44517500 3.37456 26.8758 -20.2598 26.1863 -29.3986 -49.5391 -18.7191 -51.3874 7.65829 TIMING: 44517500 CPU: 30070, 0.00896132/step Wall: 30070, 0.00896131/step, 13.6473 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44517500 1877.4746 10454.1305 6864.1977 89.9577 -67609.0268 -765.2972 0.0000 0.0000 21952.5596 -27136.0039 310.2227 -49088.5635 -26966.1261 310.8538 -88.2342 -70.8241 311257.8073 -6.2525 -6.1219 PRESSURE: 44518000 247.75 -246.367 -382.986 -246.367 70.1261 142.437 -382.986 142.437 15.9306 GPRESSURE: 44518000 247.964 19.894 -332.385 -147.631 179.031 88.2666 -185.449 40.8454 -40.29 PRESSAVG: 44518000 84.5645 -19.3448 71.1025 -19.3448 -59.4574 -67.3995 71.1025 -67.3995 -11.3941 GPRESSAVG: 44518000 84.006 -18.1497 71.8106 -18.7803 -60.5013 -66.598 73.6165 -67.774 -11.0887 TIMING: 44518000 CPU: 30074.4, 0.0089594/step Wall: 30074.4, 0.0089594/step, 13.6432 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44518000 1887.4589 10299.4427 6897.1174 79.0472 -67705.3985 -508.9906 0.0000 0.0000 21787.3871 -27263.9357 307.8886 -49051.3228 -27088.5110 309.6006 111.2689 128.9016 310562.5122 4.5710 4.1386 PRESSURE: 44518500 -302.214 -18.8276 86.9451 -18.8276 -684.873 -285.299 86.9451 -285.299 -28.551 GPRESSURE: 44518500 -424.37 34.0131 211.706 -23.9851 -553.512 -268.943 122.896 -196.199 25.8778 PRESSAVG: 44518500 52.3736 -9.42445 -43.924 -9.42445 -21.7664 -29.4534 -43.924 -29.4534 -19.1532 GPRESSAVG: 44518500 51.3953 -8.5791 -44.0225 -9.42371 -21.0259 -29.5582 -42.7992 -30.8024 -17.3687 TIMING: 44518500 CPU: 30078.9, 0.0089404/step Wall: 30078.9, 0.0089404/step, 13.613 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44518500 1869.7890 10298.9754 6855.5657 81.5097 -67680.6902 -756.2370 0.0000 0.0000 21978.8983 -27352.1891 310.5949 -49331.0874 -27173.8028 308.8672 -338.5461 -317.3346 310998.9325 3.8180 4.3336 LDB: ============= START OF LOAD BALANCING ============== 30084.4 LDB: ============== END OF LOAD BALANCING =============== 30084.4 LDB: =============== DONE WITH MIGRATION ================ 30084.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30084.8 LDB: Largest compute 280 load 0.037672 is 12.5% of average load 0.301718 LDB: Average compute 0.011382 is 3.8% of average load 0.301718 LDB: TIME 30084.8 LOAD: AVG 0.301718 MAX 0.336693 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30084.8 LOAD: AVG 0.301718 MAX 0.336693 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30084.8 LOAD: AVG 0.301718 MAX 0.319621 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30084.8 LDB: =============== DONE WITH MIGRATION ================ 30084.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44519000 -413.693 -198.03 -189.769 -198.03 -125.438 143.659 -189.769 143.659 -58.2558 GPRESSURE: 44519000 -364.029 -198.332 -193.394 -246.477 -151.402 -115.184 -72.6468 -23.8513 -103.822 PRESSAVG: 44519000 64.2242 -33.5268 -32.4986 -33.5268 -29.934 -21.8535 -32.4986 -21.8535 12.6027 GPRESSAVG: 44519000 62.7261 -34.8343 -32.2176 -33.7563 -32.0206 -19.0416 -34.1947 -23.2038 11.6305 TIMING: 44519000 CPU: 30083.4, 0.00899056/step Wall: 30083.4, 0.00899056/step, 13.6881 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44519000 1903.8569 10279.6114 6830.7039 75.4252 -67550.3920 -792.2368 0.0000 0.0000 21857.4283 -27395.6030 308.8784 -49253.0314 -27223.9952 309.6687 -199.1289 -206.4178 310022.4777 15.6310 14.1120 PRESSURE: 44519500 -201.556 -168.558 -29.1659 -168.558 392.728 -245.861 -29.1659 -245.861 -261.853 GPRESSURE: 44519500 8.9752 -126.985 141.619 -190.339 347.216 -304.567 145.937 -128.869 -339.7 PRESSAVG: 44519500 -30.6029 -27.4169 -60.4884 -27.4169 -70.836 -51.8961 -60.4884 -51.8961 14.7284 GPRESSAVG: 44519500 -27.6791 -27.2125 -59.7726 -27.1004 -69.0746 -53.3862 -58.9527 -50.8897 13.5544 TIMING: 44519500 CPU: 30087.8, 0.00885194/step Wall: 30087.8, 0.00885194/step, 13.4758 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44519500 1834.9464 10273.6444 6848.8874 86.4106 -67350.9619 -925.3799 0.0000 0.0000 21839.1874 -27393.2656 308.6206 -49232.4529 -27217.4662 310.0459 -23.5603 5.4969 311669.9536 -28.9035 -27.7331 WRITING COORDINATES TO DCD FILE AT STEP 44520000 WRITING COORDINATES TO RESTART FILE AT STEP 44520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44520000 -116.591 -187.952 -16.779 -187.952 276.492 48.403 -16.779 48.403 -402.305 GPRESSURE: 44520000 -97.9344 -213.033 -38.1569 -279.495 153.801 64.179 54.5962 -36.5108 -183.831 PRESSAVG: 44520000 14.6349 -45.1199 -70.5208 -45.1199 -37.6583 -25.8294 -70.5208 -25.8294 -19.8947 GPRESSAVG: 44520000 14.956 -45.5329 -68.4094 -45.8995 -35.5131 -26.3259 -70.4203 -25.8099 -19.1469 TIMING: 44520000 CPU: 30092.3, 0.0088765/step Wall: 30092.3, 0.00887651/step, 13.512 hours remaining, 3750.339844 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: 44520000 1852.8557 10334.4648 6817.8112 84.3325 -67426.4641 -789.4898 0.0000 0.0000 21729.5558 -27396.9338 307.0713 -49126.4896 -27227.3637 309.4863 -80.8012 -42.6546 310026.4410 -14.3060 -13.2347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44520000 PRESSURE: 44520500 -170.254 32.2985 4.27514 32.2985 324.111 50.8555 4.27514 50.8555 152.706 GPRESSURE: 44520500 81.4341 -91.3164 -35.1209 106.659 186.231 52.9362 -162.282 -51.5616 183.342 PRESSAVG: 44520500 -15.3907 50.9681 -27.0854 50.9681 -53.0781 -13.5559 -27.0854 -13.5559 1.19742 GPRESSAVG: 44520500 -13.632 49.8554 -26.7403 50.4504 -53.0481 -12.5482 -27.432 -14.9913 -0.751304 TIMING: 44520500 CPU: 30096.7, 0.00883208/step Wall: 30096.7, 0.00883208/step, 13.4432 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44520500 1770.6153 10318.2964 6838.9492 72.1308 -67611.7443 -758.2806 0.0000 0.0000 22071.3869 -27298.6465 311.9019 -49370.0333 -27128.7789 309.0261 102.1874 150.3359 308885.8029 -22.4238 -22.4771 LDB: ============= START OF LOAD BALANCING ============== 30098.6 LDB: ============== END OF LOAD BALANCING =============== 30098.6 LDB: =============== DONE WITH MIGRATION ================ 30098.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30099 LDB: Largest compute 280 load 0.038037 is 12.6% of average load 0.301298 LDB: Average compute 0.011399 is 3.8% of average load 0.301298 LDB: TIME 30099 LOAD: AVG 0.301298 MAX 0.327882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30099 LOAD: AVG 0.301298 MAX 0.327882 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30099 LOAD: AVG 0.301298 MAX 0.318908 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30099 LDB: =============== DONE WITH MIGRATION ================ 30099 Info: useSync: 1 useProxySync: 0 PRESSURE: 44521000 19.2132 123.843 118.155 123.843 -740.063 77.4328 118.155 77.4328 -486.206 GPRESSURE: 44521000 108.311 186.958 119.03 222.696 -596.701 -91.5838 181.931 292.572 -637.525 PRESSAVG: 44521000 -17.3083 23.1728 -49.5553 23.1728 11.4276 -21.3785 -49.5553 -21.3785 0.522035 GPRESSAVG: 44521000 -17.7336 23.087 -48.2269 22.0535 10.0992 -22.1932 -51.0207 -20.4439 1.25984 TIMING: 44521000 CPU: 30101.2, 0.00894574/step Wall: 30101.2, 0.00894574/step, 13.6149 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44521000 1915.0083 10304.6005 6860.4227 87.8928 -67408.4725 -649.8936 0.0000 0.0000 22108.0425 -26782.3993 312.4199 -48890.4419 -26602.7392 310.7438 -402.3518 -375.3050 311122.5758 -1.7862 -2.1249 PRESSURE: 44521500 -392.03 80.7013 -233.616 80.7013 -265.571 -374.999 -233.616 -374.999 -401.511 GPRESSURE: 44521500 -389.663 -14.4945 -141.906 131.858 -227.95 -297.203 -90.8639 -570.57 -434.724 PRESSAVG: 44521500 72.809 -36.5409 -36.9503 -36.5409 -42.8487 -4.34075 -36.9503 -4.34075 -18.8994 GPRESSAVG: 44521500 73.7742 -36.9733 -35.9345 -36.4822 -43.0725 -4.01149 -37.6857 -4.56083 -18.668 TIMING: 44521500 CPU: 30105.6, 0.00898526/step Wall: 30105.6, 0.00898526/step, 13.6738 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44521500 1927.7834 10395.7034 6865.3480 75.8630 -67738.4698 -580.9040 0.0000 0.0000 22055.5493 -26999.1267 311.6781 -49054.6760 -26822.2246 312.6428 -353.0372 -350.7790 310996.3938 3.6869 4.0112 PRESSURE: 44522000 -165.505 -435.973 102.262 -435.973 -343.119 -261.489 102.262 -261.489 -302.361 GPRESSURE: 44522000 -114.201 -165.052 159.423 -480.615 -381.972 -357.092 244.308 -504.649 -280.468 PRESSAVG: 44522000 -21.2446 -48.8777 -58.0363 -48.8777 37.2845 -15.71 -58.0363 -15.71 1.10718 GPRESSAVG: 44522000 -20.3655 -49.1326 -58.8564 -50.3063 36.4921 -15.2524 -57.7082 -16.1595 1.95716 TIMING: 44522000 CPU: 30110.1, 0.00891994/step Wall: 30110.1, 0.00891995/step, 13.5732 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44522000 1902.5174 10310.7129 6807.0442 77.8352 -67734.6596 -564.2274 0.0000 0.0000 21903.2724 -27297.5048 309.5262 -49200.7773 -27124.6381 310.9268 -270.3285 -258.8802 310884.1595 5.7157 6.0279 LDB: ============= START OF LOAD BALANCING ============== 30112.9 LDB: ============== END OF LOAD BALANCING =============== 30112.9 LDB: =============== DONE WITH MIGRATION ================ 30113 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30113.3 LDB: Largest compute 2510 load 0.036282 is 12.1% of average load 0.300854 LDB: Average compute 0.011362 is 3.8% of average load 0.300854 LDB: TIME 30113.3 LOAD: AVG 0.300854 MAX 0.334236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30113.3 LOAD: AVG 0.300854 MAX 0.334236 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30113.3 LOAD: AVG 0.300854 MAX 0.318687 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30113.3 LDB: =============== DONE WITH MIGRATION ================ 30113.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44522500 -507.347 92.8668 -63.0146 92.8668 130.329 -77.9704 -63.0146 -77.9704 385.027 GPRESSURE: 44522500 -389.081 -5.62486 -8.40473 -46.8756 178.51 -235.551 -81.9381 177.154 316.876 PRESSAVG: 44522500 -13.1193 -101.72 -34.0685 -101.72 -9.2004 -46.381 -34.0685 -46.381 10.8292 GPRESSAVG: 44522500 -13.3043 -103.604 -34.6228 -102.221 -10.7439 -46.7355 -33.3071 -45.03 9.90103 TIMING: 44522500 CPU: 30114.6, 0.00897747/step Wall: 30114.6, 0.00897747/step, 13.6595 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44522500 1883.7800 10274.7384 6840.2505 92.1822 -67653.7343 -530.8867 0.0000 0.0000 22121.7100 -26971.9598 312.6131 -49093.6698 -26794.6711 311.1846 2.6694 35.4351 312412.2334 -3.8302 -4.7157 PRESSURE: 44523000 8.213 -233.994 41.8446 -233.994 -179.787 -118.781 41.8446 -118.781 497.196 GPRESSURE: 44523000 17.1585 -23.4672 -35.3686 -322.048 -154.765 -320.701 96.9293 123.808 517.475 PRESSAVG: 44523000 14.0811 23.1072 1.11599 23.1072 9.91897 -15.1868 1.11599 -15.1868 -25.2466 GPRESSAVG: 44523000 11.7917 21.1632 -1.70159 20.831 9.31375 -14.5008 -0.450432 -17.2077 -24.6521 TIMING: 44523000 CPU: 30119.1, 0.00893453/step Wall: 30119.1, 0.00893453/step, 13.5929 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44523000 1863.3179 10166.8889 6829.3091 80.3079 -67514.0121 -612.7345 0.0000 0.0000 21979.6585 -27207.2643 310.6057 -49186.9227 -27035.6059 309.6469 108.5407 126.6228 311979.9939 -0.4155 -1.1822 PRESSURE: 44523500 -145.119 305.267 -9.71073 305.267 417.96 345.217 -9.71073 345.217 -143.646 GPRESSURE: 44523500 -126.83 455.804 -101.264 239.69 225.691 427.731 46.1973 232.278 49.5893 PRESSAVG: 44523500 47.4702 2.47184 16.0026 2.47184 -15.1626 -23.2959 16.0026 -23.2959 24.7019 GPRESSAVG: 44523500 47.327 2.52492 15.1844 3.59855 -15.5288 -20.9184 17.9006 -23.1973 25.7644 TIMING: 44523500 CPU: 30123.6, 0.00899623/step Wall: 30123.6, 0.00899623/step, 13.6855 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44523500 1813.0311 10235.0252 6815.3931 82.0938 -67963.4052 -434.4232 0.0000 0.0000 21969.2573 -27483.0278 310.4587 -49452.2850 -27300.1409 308.8896 43.0651 49.4836 310115.1335 19.0032 19.1875 LDB: ============= START OF LOAD BALANCING ============== 30127.3 LDB: ============== END OF LOAD BALANCING =============== 30127.3 LDB: =============== DONE WITH MIGRATION ================ 30127.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30127.7 LDB: Largest compute 2510 load 0.037585 is 12.4% of average load 0.301973 LDB: Average compute 0.011360 is 3.8% of average load 0.301973 LDB: TIME 30127.7 LOAD: AVG 0.301973 MAX 0.330792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30127.7 LOAD: AVG 0.301973 MAX 0.330792 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30127.7 LOAD: AVG 0.301973 MAX 0.319874 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30127.7 LDB: =============== DONE WITH MIGRATION ================ 30127.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44524000 -114.952 -236.321 -78.8216 -236.321 -40.1558 -65.3361 -78.8216 -65.3361 435.954 GPRESSURE: 44524000 -10.7649 -314.004 -101.953 -161.851 -95.7683 -305.366 -163.2 -43.3645 489.11 PRESSAVG: 44524000 37.2634 22.7932 13.7622 22.7932 7.30397 18.5369 13.7622 18.5369 -0.375716 GPRESSAVG: 44524000 38.6566 23.5076 13.8466 22.4661 5.21355 17.9592 11.8752 18.2867 1.96903 TIMING: 44524000 CPU: 30128.1, 0.00898413/step Wall: 30128.1, 0.00898413/step, 13.6659 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44524000 1825.6758 10362.6949 6857.6238 88.1222 -67800.5255 -502.6365 0.0000 0.0000 21848.0808 -27320.9645 308.7463 -49169.0453 -27156.9989 308.6192 93.6154 127.5257 311120.1801 14.7306 15.2797 PRESSURE: 44524500 444.259 111.221 317.254 111.221 -7.67709 431.698 317.254 431.698 491.506 GPRESSURE: 44524500 487.684 221.161 185.86 193.198 116.591 499.003 167.037 297.554 482.068 PRESSAVG: 44524500 -18.5915 -35.3472 20.843 -35.3472 13.0094 -34.9972 20.843 -34.9972 -11.5351 GPRESSAVG: 44524500 -15.4358 -34.4002 19.4039 -36.1107 14.0937 -34.5285 19.4339 -37.8267 -11.5879 TIMING: 44524500 CPU: 30132.5, 0.00893542/step Wall: 30132.5, 0.00893542/step, 13.5905 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44524500 1845.4513 10213.7808 6856.7286 92.1245 -67784.9503 -474.1862 0.0000 0.0000 22070.7322 -27180.3190 311.8927 -49251.0512 -27009.5385 309.2268 309.3628 362.1145 310751.5977 -5.7057 -4.3100 WRITING COORDINATES TO DCD FILE AT STEP 44525000 WRITING COORDINATES TO RESTART FILE AT STEP 44525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44525000 -65.8856 390.646 327.289 390.646 -703.319 178.135 327.289 178.135 417.356 GPRESSURE: 44525000 102.608 240.057 488.374 233.969 -827.946 163.121 418.318 251.852 412.972 PRESSAVG: 44525000 83.2662 16.8909 -4.32994 16.8909 -106.745 -38.4456 -4.32994 -38.4456 -10.8953 GPRESSAVG: 44525000 80.9779 15.3448 -3.46281 17.3844 -107.512 -37.5791 -3.33665 -40.096 -10.2768 TIMING: 44525000 CPU: 30137, 0.00897827/step Wall: 30137, 0.00897827/step, 13.6545 hours remaining, 3750.339844 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: 44525000 1879.2293 10263.2195 6901.5319 87.6947 -67652.9197 -693.5199 0.0000 0.0000 21789.0134 -27425.7508 307.9116 -49214.7642 -27246.4312 309.2091 -117.2831 -104.1220 310078.7295 -11.4582 -12.2702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44525000 LDB: ============= START OF LOAD BALANCING ============== 30141.6 LDB: ============== END OF LOAD BALANCING =============== 30141.6 LDB: =============== DONE WITH MIGRATION ================ 30141.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30142 LDB: Largest compute 280 load 0.039242 is 13.0% of average load 0.301120 LDB: Average compute 0.011319 is 3.8% of average load 0.301120 LDB: TIME 30142 LOAD: AVG 0.30112 MAX 0.322364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30142 LOAD: AVG 0.30112 MAX 0.322364 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30142 LOAD: AVG 0.30112 MAX 0.319113 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30142 LDB: =============== DONE WITH MIGRATION ================ 30142 Info: useSync: 1 useProxySync: 0 PRESSURE: 44525500 24.3909 337.022 -8.21294 337.022 54.2451 -2.8713 -8.21294 -2.8713 36.7316 GPRESSURE: 44525500 -46.6109 145.648 44.0229 391.194 145.481 -23.7443 -39.1834 76.0791 26.3705 PRESSAVG: 44525500 24.817 -17.8032 1.49181 -17.8032 -17.4826 -10.3342 1.49181 -10.3342 22.3451 GPRESSAVG: 44525500 24.6253 -18.9368 2.89681 -15.4278 -15.9783 -12.3136 1.38916 -10.2633 21.9 TIMING: 44525500 CPU: 30141.5, 0.00896812/step Wall: 30141.5, 0.00896812/step, 13.6378 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44525500 1852.7877 10290.2844 6827.3231 85.8593 -67654.4392 -678.4095 0.0000 0.0000 21803.3431 -27473.2511 308.1141 -49276.5941 -27298.6523 309.0484 38.4558 41.7467 310641.7793 9.8932 10.1824 PRESSURE: 44526000 139.046 -148.483 -259.491 -148.483 -466.292 110.618 -259.491 110.618 -58.9797 GPRESSURE: 44526000 -97.6702 -217.567 -222.85 -101.499 -334.952 132.241 -205.142 -98.8512 27.8812 PRESSAVG: 44526000 38.2864 -15.1413 -47.9061 -15.1413 -22.5141 30.1953 -47.9061 30.1953 -5.52188 GPRESSAVG: 44526000 40.2225 -14.2502 -47.3709 -15.0656 -23.1175 29.9243 -43.9487 30.5143 -6.41337 TIMING: 44526000 CPU: 30146.1, 0.00914255/step Wall: 30146.1, 0.00914255/step, 13.9018 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44526000 1883.2281 10292.8441 6840.4959 77.1323 -67649.7493 -683.7570 0.0000 0.0000 21927.5758 -27312.2301 309.8696 -49239.8059 -27147.9487 309.2754 -128.7419 -134.9137 311577.1549 3.4168 3.5639 PRESSURE: 44526500 233.039 -284.836 -359.42 -284.836 -68.1011 -165.117 -359.42 -165.117 -135.121 GPRESSURE: 44526500 194.813 -291.571 -310.803 -85.7844 86.6376 -271.523 -455.079 -372.665 -108.16 PRESSAVG: 44526500 -7.87237 -39.1716 -66.0389 -39.1716 31.6386 79.2121 -66.0389 79.2121 7.51637 GPRESSAVG: 44526500 -8.71013 -39.2982 -65.2064 -41.5747 32.1641 79.3328 -68.4716 77.6579 8.86886 TIMING: 44526500 CPU: 30150.6, 0.0091242/step Wall: 30150.6, 0.00912421/step, 13.8726 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44526500 1819.7176 10258.9880 6833.6992 82.6124 -67673.8271 -629.8862 0.0000 0.0000 21960.9311 -27347.7649 310.3410 -49308.6960 -27173.9979 309.4373 9.9390 57.7634 311512.4502 10.4275 10.7743 LDB: ============= START OF LOAD BALANCING ============== 30156.3 LDB: ============== END OF LOAD BALANCING =============== 30156.3 LDB: =============== DONE WITH MIGRATION ================ 30156.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30156.6 LDB: Largest compute 2615 load 0.036012 is 11.9% of average load 0.301370 LDB: Average compute 0.011393 is 3.8% of average load 0.301370 LDB: TIME 30156.6 LOAD: AVG 0.30137 MAX 0.333372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30156.6 LOAD: AVG 0.30137 MAX 0.333372 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30156.6 LOAD: AVG 0.30137 MAX 0.319403 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30156.6 LDB: =============== DONE WITH MIGRATION ================ 30156.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44527000 -64.5623 309.096 -181.14 309.096 -511.679 -169.568 -181.14 -169.568 -103.028 GPRESSURE: 44527000 -9.69055 509.149 -215.112 149.545 -395.009 -175.207 -3.52467 -336.417 -168.341 PRESSAVG: 44527000 24.3027 -54.6226 -75.3547 -54.6226 -31.5798 -17.8654 -75.3547 -17.8654 -12.3793 GPRESSAVG: 44527000 23.6785 -55.34 -76.7326 -53.5102 -31.3739 -18.09 -73.9919 -16.2977 -13.4755 TIMING: 44527000 CPU: 30155.2, 0.00921216/step Wall: 30155.2, 0.00921216/step, 14.005 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44527000 1918.6841 10378.3175 6891.4116 87.6334 -67829.2521 -621.1332 0.0000 0.0000 21986.2573 -27188.0813 310.6989 -49174.3387 -27016.5763 311.2575 -226.4232 -191.0135 310208.0045 -6.5521 -7.0570 PRESSURE: 44527500 541.399 264.213 302.62 264.213 -252.668 -169.899 302.62 -169.899 -382.855 GPRESSURE: 44527500 345.438 396.351 226.784 191.75 16.6734 -79.4781 386.966 9.77025 -322.656 PRESSAVG: 44527500 -16.9617 -26.2481 17.1692 -26.2481 -1.42339 -4.12191 17.1692 -4.12191 -19.8978 GPRESSAVG: 44527500 -15.6893 -25.1771 15.2733 -26.4203 -0.884455 -0.733283 14.9263 -6.62432 -19.0258 TIMING: 44527500 CPU: 30159.7, 0.0089868/step Wall: 30159.7, 0.0089868/step, 13.6612 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44527500 1874.8708 10421.2496 6841.5044 84.6278 -67920.9065 -649.3718 0.0000 0.0000 21826.7125 -27521.3133 308.4443 -49348.0257 -27351.3484 309.8397 -31.3749 13.1519 311343.8619 -12.7610 -11.8665 PRESSURE: 44528000 454.781 86.5508 -162.11 86.5508 -198.79 51.1648 -162.11 51.1648 212.498 GPRESSURE: 44528000 392.719 193.436 -29.4995 109.031 6.18807 -164.505 -245.992 271.06 115.838 PRESSAVG: 44528000 -50.5472 -54.4567 -1.06717 -54.4567 69.8363 2.88505 -1.06717 2.88505 -2.34117 GPRESSAVG: 44528000 -50.8719 -53.6075 -2.20503 -53.0553 70.8724 0.953519 0.0499948 4.89763 -3.21077 TIMING: 44528000 CPU: 30164.2, 0.00903697/step Wall: 30164.2, 0.00903696/step, 13.7362 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44528000 1812.5713 10315.7787 6824.7391 80.6298 -67685.1698 -711.4499 0.0000 0.0000 22027.3130 -27335.5879 311.2791 -49362.9009 -27150.9307 309.7966 156.1631 171.5819 311105.1694 5.6493 5.5966 PRESSURE: 44528500 -108.385 -58.0661 245.637 -58.0661 134.401 -183.858 245.637 -183.858 226.754 GPRESSURE: 44528500 87.4025 -112.902 180.721 -86.5796 77.2933 -62.1407 303.556 -228.769 191.122 PRESSAVG: 44528500 -2.47152 -38.3151 -22.6489 -38.3151 18.2124 -3.12428 -22.6489 -3.12428 20.3661 GPRESSAVG: 44528500 -2.39604 -35.5123 -20.5018 -36.7504 18.9096 -3.87576 -24.6169 -1.78937 21.6141 TIMING: 44528500 CPU: 30168.7, 0.0089967/step Wall: 30168.7, 0.0089967/step, 13.6737 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44528500 1888.0442 10354.8915 6849.1830 86.7796 -67745.2803 -551.3764 0.0000 0.0000 21944.7224 -27173.0361 310.1120 -49117.7585 -26996.6233 309.5972 84.2564 118.6059 310600.1019 12.0357 12.7092 LDB: ============= START OF LOAD BALANCING ============== 30170.7 LDB: ============== END OF LOAD BALANCING =============== 30170.7 LDB: =============== DONE WITH MIGRATION ================ 30170.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30171 LDB: Largest compute 100 load 0.037306 is 12.4% of average load 0.301281 LDB: Average compute 0.011404 is 3.8% of average load 0.301281 LDB: TIME 30171.1 LOAD: AVG 0.301281 MAX 0.33055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30171.1 LOAD: AVG 0.301281 MAX 0.33055 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30171.1 LOAD: AVG 0.301281 MAX 0.319351 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30171.1 LDB: =============== DONE WITH MIGRATION ================ 30171.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44529000 -69.6942 245.518 -76.5988 245.518 70.475 241.456 -76.5988 241.456 304.76 GPRESSURE: 44529000 -127.365 160.259 -157.836 171.409 101.044 185.612 26.2631 363.55 422.697 PRESSAVG: 44529000 -7.39459 -110.845 -38.4983 -110.845 -21.4124 33.1786 -38.4983 33.1786 -13.1073 GPRESSAVG: 44529000 -8.93751 -113.349 -38.8727 -111.609 -22.0587 33.1622 -37.7892 31.7876 -14.2774 TIMING: 44529000 CPU: 30173.2, 0.00897358/step Wall: 30173.2, 0.00897358/step, 13.6373 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44529000 1825.1665 10300.8563 6863.9146 92.0192 -67509.4040 -751.4377 0.0000 0.0000 22000.4119 -27178.4731 310.8989 -49178.8851 -27008.0152 311.0091 101.8470 132.1254 310735.1034 -13.9714 -15.0912 PRESSURE: 44529500 -767.853 -121.294 -234.221 -121.294 173.452 185.452 -234.221 185.452 276.492 GPRESSURE: 44529500 -733.115 -59.2397 -313.031 -88.4193 246.538 285.323 -245.591 -124.19 191.127 PRESSAVG: 44529500 0.530091 -25.259 -64.0312 -25.259 -58.226 21.3652 -64.0312 21.3652 17.7045 GPRESSAVG: 44529500 1.22566 -25.7558 -63.6172 -25.6805 -57.8091 21.8098 -61.6881 22.8161 16.5042 TIMING: 44529500 CPU: 30177.7, 0.00900343/step Wall: 30177.7, 0.00900343/step, 13.6815 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44529500 1904.1674 10263.9178 6885.4040 83.9989 -67597.8636 -752.8914 0.0000 0.0000 21868.5986 -27344.6683 309.0362 -49213.2669 -27169.4967 308.5620 -105.9698 -98.4831 310445.0400 -13.3305 -13.3597 WRITING COORDINATES TO DCD FILE AT STEP 44530000 WRITING COORDINATES TO RESTART FILE AT STEP 44530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44530000 67.9926 99.699 -232.058 99.699 422.984 -25.9748 -232.058 -25.9748 -104.134 GPRESSURE: 44530000 164 16.5248 -139.944 73.9487 534.406 -183.358 -68.0031 -97.7255 -213.113 PRESSAVG: 44530000 -54.0476 -101.727 -25.4491 -101.727 43.0704 24.8822 -25.4491 24.8822 35.7411 GPRESSAVG: 44530000 -52.8807 -100.315 -25.4073 -102.84 44.0206 25.1917 -24.4341 23.127 34.9953 TIMING: 44530000 CPU: 30182.3, 0.00913772/step Wall: 30182.3, 0.00913772/step, 13.8843 hours remaining, 3750.339844 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: 44530000 1873.4988 10329.9057 6881.3331 87.9452 -67553.2893 -684.5601 0.0000 0.0000 21940.3026 -27124.8640 310.0495 -49065.1666 -26956.9285 310.3215 128.9476 161.7644 310970.0344 8.2546 8.7117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44530000 LDB: ============= START OF LOAD BALANCING ============== 30185.2 LDB: ============== END OF LOAD BALANCING =============== 30185.2 LDB: =============== DONE WITH MIGRATION ================ 30185.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30185.5 LDB: Largest compute 2451 load 0.035801 is 11.9% of average load 0.300266 LDB: Average compute 0.011368 is 3.8% of average load 0.300266 LDB: TIME 30185.5 LOAD: AVG 0.300266 MAX 0.329369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30185.5 LOAD: AVG 0.300266 MAX 0.329369 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30185.5 LOAD: AVG 0.300266 MAX 0.317882 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30185.5 LDB: =============== DONE WITH MIGRATION ================ 30185.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44530500 496.092 172.551 -257.613 172.551 -280.596 -212.714 -257.613 -212.714 419.221 GPRESSURE: 44530500 504.224 139.545 -258.882 -29.9757 -120.364 -307.445 -290.796 -146.837 339.508 PRESSAVG: 44530500 23.4957 -67.2845 -18.4735 -67.2845 29.5021 1.29184 -18.4735 1.29184 4.09884 GPRESSAVG: 44530500 23.1766 -69.2414 -18.6332 -67.3817 29.5331 3.68925 -20.6795 1.97187 3.38192 TIMING: 44530500 CPU: 30186.8, 0.00907646/step Wall: 30186.8, 0.00907646/step, 13.7899 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44530500 1925.2596 10359.7118 6840.8918 75.7409 -67849.1288 -540.9148 0.0000 0.0000 22027.6429 -27160.7965 311.2837 -49188.4395 -26997.1905 310.3098 211.5724 241.1225 310830.8941 19.0322 18.6972 PRESSURE: 44531000 -337.916 -523.133 -178.221 -523.133 49.6828 -309.096 -178.221 -309.096 134.306 GPRESSURE: 44531000 -241.626 -370.929 -71.7922 -412.49 117.279 -350.906 -55.1726 -169.782 32.2764 PRESSAVG: 44531000 16.1729 -50.877 -34.5049 -50.877 -18.1533 -66.5234 -34.5049 -66.5234 45.7476 GPRESSAVG: 44531000 14.6989 -50.071 -34.9506 -47.1751 -17.1128 -66.9221 -33.4425 -66.5716 44.8236 TIMING: 44531000 CPU: 30191.3, 0.00898084/step Wall: 30191.3, 0.00898084/step, 13.6434 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44531000 1881.0955 10183.9127 6815.8501 84.4712 -67871.3016 -537.5294 0.0000 0.0000 21952.6063 -27490.8952 310.2234 -49443.5015 -27317.5319 309.2139 -51.3093 -30.6900 311035.0923 14.5891 14.1366 PRESSURE: 44531500 47.5905 53.0038 33.185 53.0038 464.239 -576.573 33.185 -576.573 362.353 GPRESSURE: 44531500 -27.9758 100.775 90.7632 194.712 665.395 -532.845 -60.9312 -491.948 287.333 PRESSAVG: 44531500 3.31078 -36.8612 36.7121 -36.8612 3.30272 -60.5231 36.7121 -60.5231 -0.601344 GPRESSAVG: 44531500 2.09959 -39.193 35.3873 -36.1542 1.76137 -59.9523 37.0623 -62.0737 1.34999 TIMING: 44531500 CPU: 30195.8, 0.00892959/step Wall: 30195.8, 0.00892959/step, 13.5643 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44531500 1851.6192 10267.1401 6866.0843 84.6451 -67906.9717 -469.1447 0.0000 0.0000 22010.6082 -27296.0195 311.0430 -49306.6278 -27129.1109 309.6789 291.3943 308.2508 311030.5226 2.0041 1.7370 LDB: ============= START OF LOAD BALANCING ============== 30199.5 LDB: ============== END OF LOAD BALANCING =============== 30199.5 LDB: =============== DONE WITH MIGRATION ================ 30199.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30199.9 LDB: Largest compute 83 load 0.037229 is 12.4% of average load 0.300744 LDB: Average compute 0.011354 is 3.8% of average load 0.300744 LDB: TIME 30199.9 LOAD: AVG 0.300744 MAX 0.336119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30199.9 LOAD: AVG 0.300744 MAX 0.336119 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30199.9 LOAD: AVG 0.300744 MAX 0.318131 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30199.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30199.9 PRESSURE: 44532000 -752.147 -245.537 -417.837 -245.537 -323.949 -806.511 -417.837 -806.511 133.64 GPRESSURE: 44532000 -511.727 -299.144 -281.641 -327.473 -364.35 -787.232 -402.429 -755.763 39.7239 PRESSAVG: 44532000 -27.8383 -36.0687 -34.7317 -36.0687 -8.31653 -20.4769 -34.7317 -20.4769 -6.66101 GPRESSAVG: 44532000 -26.5933 -35.0876 -35.3564 -37.863 -8.89426 -23.6504 -37.1644 -19.0435 -8.5821 TIMING: 44532000 CPU: 30200.3, 0.00897941/step Wall: 30200.3, 0.0089794/step, 13.6387 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44532000 1848.4102 10222.0825 6806.5633 84.1850 -67712.5657 -686.9715 0.0000 0.0000 21823.2409 -27615.0552 308.3952 -49438.2962 -27442.5245 309.1431 -314.1521 -278.7843 310617.9780 -14.2720 -14.6899 PRESSURE: 44532500 -511.588 140.519 -243.965 140.519 -321.883 -136.462 -243.965 -136.462 1003.71 GPRESSURE: 44532500 -407.956 -22.6926 -202.503 139.536 -283.085 15.7198 -31.3026 -17.365 905.819 PRESSAVG: 44532500 -100.41 -42.8228 30.7358 -42.8228 62.5276 -57.6851 30.7358 -57.6851 -37.7412 GPRESSAVG: 44532500 -101.701 -45.8914 29.9311 -41.9162 62.0922 -56.8945 30.6348 -58.5703 -35.8148 TIMING: 44532500 CPU: 30204.8, 0.00894581/step Wall: 30204.8, 0.00894581/step, 13.5865 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44532500 1857.7675 10252.0951 6861.3814 91.3190 -67587.0344 -641.1889 0.0000 0.0000 21872.6009 -27293.0595 309.0928 -49165.6604 -27123.2910 309.6936 56.7471 71.5926 312338.5506 -25.2078 -25.1413 PRESSURE: 44533000 -382.297 78.5091 412.957 78.5091 174.262 295.484 412.957 295.484 189.492 GPRESSURE: 44533000 -396.764 124.099 405.072 65.0818 260.712 199.474 142.8 376.789 130.952 PRESSAVG: 44533000 -46.911 -55.528 67.228 -55.528 75.8312 -21.8065 67.228 -21.8065 12.3576 GPRESSAVG: 44533000 -48.2163 -54.124 67.0695 -55.3785 73.7191 -21.2844 65.8331 -20.7549 12.417 TIMING: 44533000 CPU: 30209.2, 0.00891619/step Wall: 30209.2, 0.00891618/step, 13.5402 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44533000 1859.3338 10225.8195 6854.8910 93.4430 -67666.2191 -608.9590 0.0000 0.0000 22033.1112 -27208.5796 311.3610 -49241.6907 -27025.7721 310.5935 -6.1807 -1.7002 311384.1792 13.7593 12.6399 LDB: ============= START OF LOAD BALANCING ============== 30213.9 LDB: ============== END OF LOAD BALANCING =============== 30213.9 LDB: =============== DONE WITH MIGRATION ================ 30213.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30214.2 LDB: Largest compute 280 load 0.036683 is 12.2% of average load 0.300335 LDB: Average compute 0.011309 is 3.8% of average load 0.300335 LDB: TIME 30214.2 LOAD: AVG 0.300335 MAX 0.324602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30214.2 LOAD: AVG 0.300335 MAX 0.324602 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30214.2 LOAD: AVG 0.300335 MAX 0.318345 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30214.2 LDB: =============== DONE WITH MIGRATION ================ 30214.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44533500 115.681 76.6856 502.036 76.6856 -280.471 -109.205 502.036 -109.205 -670.219 GPRESSURE: 44533500 62.3867 47.4755 327.612 9.08487 -119.542 89.348 419.894 -140.16 -702.98 PRESSAVG: 44533500 -18.4991 -32.6198 12.4208 -32.6198 31.3049 7.65277 12.4208 7.65277 20.4851 GPRESSAVG: 44533500 -19.7634 -35.356 13.6589 -33.0762 31.5894 7.85217 11.4413 7.18909 20.4385 TIMING: 44533500 CPU: 30213.7, 0.00898261/step Wall: 30213.7, 0.00898261/step, 13.6398 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44533500 1866.9061 10470.5123 6884.1421 79.5612 -67871.4285 -643.9141 0.0000 0.0000 21812.3405 -27401.8804 308.2412 -49214.2209 -27241.4023 309.0854 -278.3362 -253.3783 311781.3672 11.0969 10.7548 PRESSURE: 44534000 -746.502 362.376 572.934 362.376 104.598 174.442 572.934 174.442 -90.2753 GPRESSURE: 44534000 -599.807 470.36 499.146 284.05 57.3149 126.712 481.028 154.67 -132.339 PRESSAVG: 44534000 -4.2358 6.2736 62.9932 6.2736 22.6366 -40.008 62.9933 -40.008 16.3496 GPRESSAVG: 44534000 -4.49961 6.32268 61.8316 5.86354 21.2296 -40.0025 64.2114 -39.1129 15.2909 TIMING: 44534000 CPU: 30218.2, 0.0089576/step Wall: 30218.2, 0.0089576/step, 13.6006 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44534000 1864.9315 10251.7267 6858.2868 65.2373 -67681.3243 -781.9837 0.0000 0.0000 22068.9036 -27354.2221 311.8668 -49423.1256 -27185.6879 309.1612 -244.0598 -224.9436 312047.8264 11.5835 10.6736 PRESSURE: 44534500 -278.88 -402.968 -134.68 -402.968 -137.47 305.59 -134.68 305.59 -713.26 GPRESSURE: 44534500 -249.608 -352.894 -313.598 -140.382 -160.517 335.518 170.642 241.371 -663.881 PRESSAVG: 44534500 -42.6374 -64.7542 -13.331 -64.7542 35.8712 21.6797 -13.331 21.6797 -1.44594 GPRESSAVG: 44534500 -44.5303 -64.178 -13.9272 -64.9281 36.7946 20.7512 -16.0439 21.198 -1.50914 TIMING: 44534500 CPU: 30222.6, 0.00893015/step Wall: 30222.6, 0.00893015/step, 13.5577 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44534500 1835.3003 10318.8441 6850.8957 91.7648 -67468.5836 -737.6562 0.0000 0.0000 21888.1922 -27221.2428 309.3131 -49109.4349 -27047.8236 309.6739 -376.5370 -358.0021 310780.8966 -2.7374 -3.0816 LDB: ============= START OF LOAD BALANCING ============== 30228.2 LDB: ============== END OF LOAD BALANCING =============== 30228.2 LDB: =============== DONE WITH MIGRATION ================ 30228.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30228.5 LDB: Largest compute 100 load 0.037890 is 12.6% of average load 0.300461 LDB: Average compute 0.011318 is 3.8% of average load 0.300461 LDB: TIME 30228.5 LOAD: AVG 0.300461 MAX 0.324686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30228.5 LOAD: AVG 0.300461 MAX 0.324686 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30228.5 LOAD: AVG 0.300461 MAX 0.318424 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30228.5 LDB: =============== DONE WITH MIGRATION ================ 30228.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44535000 WRITING COORDINATES TO RESTART FILE AT STEP 44535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44535000 -582.066 -58.9997 382.311 -58.9997 -620.286 105.228 382.311 105.228 -133.171 GPRESSURE: 44535000 -584.115 -304.398 445.05 -32.2578 -625.237 204.043 202.97 158.928 -99.8827 PRESSAVG: 44535000 -37.5211 -103.427 -10.1761 -103.427 -15.9916 -56.2639 -10.1761 -56.2639 -30.5651 GPRESSAVG: 44535000 -36.986 -104.891 -9.40801 -103.733 -16.0428 -54.1191 -8.27528 -55.8818 -29.1042 TIMING: 44535000 CPU: 30227.1, 0.00899186/step Wall: 30227.1, 0.00899186/step, 13.6501 hours remaining, 3750.339844 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: 44535000 1876.5813 10375.0838 6852.2859 90.2442 -67612.9913 -728.2158 0.0000 0.0000 21871.5579 -27275.4540 309.0780 -49147.0119 -27105.7765 310.1243 -445.1742 -436.4116 311701.0939 -28.0260 -27.3777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44535000 PRESSURE: 44535500 -57.2414 -35.3399 -488.445 -35.3399 -567.021 -158.095 -488.445 -158.095 413.46 GPRESSURE: 44535500 -98.4203 -6.45317 -361.728 -276.877 -508.19 15.0527 -527.319 -215.064 424.842 PRESSAVG: 44535500 -18.1333 -71.4498 46.5915 -71.4498 33.1195 -51.5911 46.5915 -51.5911 -45.8527 GPRESSAVG: 44535500 -16.6766 -68.9972 47.885 -71.392 30.6522 -52.8671 46.4603 -51.3532 -45.8294 TIMING: 44535500 CPU: 30231.6, 0.00897929/step Wall: 30231.6, 0.00897929/step, 13.6298 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44535500 1875.0669 10372.6649 6847.5157 85.6712 -67806.8091 -549.3289 0.0000 0.0000 21940.6750 -27234.5444 310.0548 -49175.2194 -27054.3835 309.8480 -70.2673 -60.5894 310938.4220 -10.2888 -10.6180 PRESSURE: 44536000 913.146 -305.849 -22.3968 -305.849 437.274 -133.829 -22.3968 -133.829 42.8685 GPRESSURE: 44536000 800.137 -266.635 -47.8239 -258.071 434.128 29.8869 -93.4275 -262.193 173.609 PRESSAVG: 44536000 -35.047 -52.3523 -42.5655 -52.3523 47.7829 -48.3127 -42.5655 -48.3127 21.4873 GPRESSAVG: 44536000 -34.0729 -51.8933 -42.0926 -50.9881 45.1698 -47.2357 -43.8785 -49.0584 21.7323 TIMING: 44536000 CPU: 30236.1, 0.00896499/step Wall: 30236.1, 0.00896499/step, 13.6069 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44536000 1855.3934 10345.4666 6900.9439 85.6673 -67797.2556 -587.2174 0.0000 0.0000 22021.5371 -27175.4648 311.1975 -49197.0019 -27009.3136 309.7113 464.4297 469.2912 310051.5911 11.4077 10.9431 PRESSURE: 44536500 308.317 -33.0785 -89.5383 -33.0785 -68.4771 -86.424 -89.5383 -86.424 310.425 GPRESSURE: 44536500 352.239 4.84069 22.2954 -47.043 87.1278 -79.3691 -114.87 -111.337 203.655 PRESSAVG: 44536500 44.5393 -101.199 -15.4012 -101.199 -1.80672 -15.189 -15.4012 -15.189 -7.66164 GPRESSAVG: 44536500 44.1568 -103.94 -15.8074 -103.805 -0.235806 -15.2154 -15.9289 -17.7455 -8.84635 TIMING: 44536500 CPU: 30240.6, 0.00899112/step Wall: 30240.6, 0.00899112/step, 13.6453 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44536500 1851.9578 10343.1855 6897.4647 74.0556 -67524.1336 -887.4959 0.0000 0.0000 22123.0221 -27121.9438 312.6316 -49244.9659 -26953.5819 310.2161 183.4216 214.3405 309713.2520 11.6903 11.6915 LDB: ============= START OF LOAD BALANCING ============== 30242.6 LDB: ============== END OF LOAD BALANCING =============== 30242.6 LDB: =============== DONE WITH MIGRATION ================ 30242.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30242.9 LDB: Largest compute 826 load 0.038220 is 12.6% of average load 0.303170 LDB: Average compute 0.011401 is 3.8% of average load 0.303170 LDB: TIME 30242.9 LOAD: AVG 0.30317 MAX 0.329998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30242.9 LOAD: AVG 0.30317 MAX 0.329998 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30242.9 LOAD: AVG 0.30317 MAX 0.321147 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30242.9 LDB: =============== DONE WITH MIGRATION ================ 30242.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44537000 147.968 208.837 -71.1184 208.837 84.1093 -177.065 -71.1184 -177.065 355.609 GPRESSURE: 44537000 105.79 78.4686 -80.3808 35.1538 301.251 -110.776 113.5 -345.365 198.662 PRESSAVG: 44537000 -42.9951 4.83985 -35.8117 4.83985 -3.94817 -2.44092 -35.8117 -2.44092 3.19322 GPRESSAVG: 44537000 -41.6132 4.17177 -39.014 5.37795 -3.09816 -5.24065 -35.8929 -1.28253 2.87328 TIMING: 44537000 CPU: 30245.1, 0.00894644/step Wall: 30245.1, 0.00894644/step, 13.5762 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44537000 1888.6262 10252.3813 6889.4958 86.4432 -67871.6265 -578.6691 0.0000 0.0000 21905.2860 -27428.0631 309.5547 -49333.3491 -27260.9865 309.7187 195.8955 201.9011 310764.8817 -14.5834 -13.9460 PRESSURE: 44537500 440.974 -190.511 113.319 -190.511 -293.031 -263.308 113.319 -263.308 15.2973 GPRESSURE: 44537500 428.939 -184.026 177.55 -142.844 -268.993 -48.8002 91.3409 -239.822 74.707 PRESSAVG: 44537500 20.2756 21.6708 23.4432 21.6708 -49.4344 9.40612 23.4432 9.40612 13.6611 GPRESSAVG: 44537500 20.5716 20.179 24.7476 21.9895 -48.2184 9.76093 22.2527 9.59761 13.8796 TIMING: 44537500 CPU: 30249.5, 0.00886933/step Wall: 30249.5, 0.00886933/step, 13.458 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44537500 1890.9043 10339.7605 6816.4956 85.8254 -67918.4964 -595.3326 0.0000 0.0000 21814.1469 -27566.6963 308.2667 -49380.8432 -27397.1922 308.2170 54.4136 78.2175 309720.2964 -5.1659 -4.5891 PRESSURE: 44538000 725.559 -246.83 -59.4375 -246.83 -66.0616 -319.741 -59.4375 -319.741 191.042 GPRESSURE: 44538000 709.144 -232.349 -52.7794 -47.8255 126.917 -211.694 95.9455 -291.481 77.7003 PRESSAVG: 44538000 67.9055 -18.1998 137.683 -18.1998 10.8086 56.8883 137.683 56.8883 4.52917 GPRESSAVG: 44538000 66.0259 -17.4868 136.712 -15.7178 12.5733 57.5395 139.171 53.926 3.48186 TIMING: 44538000 CPU: 30254, 0.00891186/step Wall: 30254, 0.00891186/step, 13.5213 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44538000 1851.7285 10313.9497 6905.5191 90.4422 -67876.6437 -573.4348 0.0000 0.0000 21861.2157 -27427.2232 308.9319 -49288.4389 -27256.3840 309.1013 283.5134 304.5871 310187.8790 27.7478 27.3604 LDB: ============= START OF LOAD BALANCING ============== 30256.8 LDB: ============== END OF LOAD BALANCING =============== 30256.8 LDB: =============== DONE WITH MIGRATION ================ 30256.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30257.2 LDB: Largest compute 100 load 0.037884 is 12.6% of average load 0.301151 LDB: Average compute 0.011384 is 3.8% of average load 0.301151 LDB: TIME 30257.2 LOAD: AVG 0.301151 MAX 0.325454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30257.2 LOAD: AVG 0.301151 MAX 0.325454 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30257.2 LOAD: AVG 0.301151 MAX 0.318988 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30257.2 LDB: =============== DONE WITH MIGRATION ================ 30257.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44538500 278.502 -153.298 309.24 -153.298 358.865 400.124 309.24 400.124 346.597 GPRESSURE: 44538500 317.908 -249.049 233.223 14.8915 262.672 362.65 255.381 377.812 450.684 PRESSAVG: 44538500 6.96317 -73.4394 49.7858 -73.4394 52.4564 -6.96848 49.7858 -6.96848 -7.17845 GPRESSAVG: 44538500 6.01562 -71.3728 48.9632 -75.1735 52.3117 -8.30116 48.3887 -3.03284 -5.45885 TIMING: 44538500 CPU: 30258.5, 0.00897201/step Wall: 30258.5, 0.00897201/step, 13.6113 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44538500 1820.4794 10274.6921 6885.3321 85.9254 -67794.9366 -490.7490 0.0000 0.0000 21835.1025 -27384.1542 308.5629 -49219.2566 -27220.1431 309.6551 327.9882 343.7550 310211.2439 17.4137 17.6228 PRESSURE: 44539000 223.377 34.3535 43.2521 34.3535 108.722 92.1102 43.2521 92.1102 306.608 GPRESSURE: 44539000 73.2913 -270.328 -61.981 45.3453 158.976 195.669 108.878 6.914 441.8 PRESSAVG: 44539000 20.6012 40.4694 62.161 40.4694 -15.2709 56.4106 62.161 56.4106 -18.7327 GPRESSAVG: 44539000 21.8845 40.5332 63.0589 38.3946 -16.4942 56.0924 59.1265 54.5196 -18.1507 TIMING: 44539000 CPU: 30262.9, 0.00890975/step Wall: 30262.9, 0.00890975/step, 13.5156 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44539000 1824.2985 10258.4821 6865.2453 77.4889 -67799.0901 -663.3399 0.0000 0.0000 21894.4227 -27542.4925 309.4011 -49436.9153 -27370.0563 308.8422 212.9023 224.6888 310825.9679 -4.4675 -4.2535 PRESSURE: 44539500 -208.027 -343.136 -42.1057 -343.136 -323.118 -295.519 -42.1057 -295.519 -290.71 GPRESSURE: 44539500 -161.266 -191.941 27.5466 -369.432 -301.432 -473.379 -212.379 -118.451 -383.026 PRESSAVG: 44539500 -24.6623 -14.7865 66.5584 -14.7865 -24.9208 17.0147 66.5584 17.0147 -17.0379 GPRESSAVG: 44539500 -25.5791 -14.7556 66.1782 -15.9986 -23.9513 16.1173 67.7697 20.9996 -16.8439 TIMING: 44539500 CPU: 30267.4, 0.00887994/step Wall: 30267.4, 0.00887994/step, 13.4691 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44539500 1887.6163 10327.4888 6833.4408 86.3534 -67762.4458 -658.0782 0.0000 0.0000 21923.8354 -27361.7893 309.8168 -49285.6247 -27190.3649 308.9145 -273.9514 -281.9078 310786.1124 -22.2070 -22.1248 LDB: ============= START OF LOAD BALANCING ============== 30271.1 LDB: ============== END OF LOAD BALANCING =============== 30271.1 LDB: =============== DONE WITH MIGRATION ================ 30271.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30271.4 LDB: Largest compute 280 load 0.038249 is 12.6% of average load 0.302869 LDB: Average compute 0.011416 is 3.8% of average load 0.302869 LDB: TIME 30271.5 LOAD: AVG 0.302869 MAX 0.329284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30271.5 LOAD: AVG 0.302869 MAX 0.329284 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30271.5 LOAD: AVG 0.302869 MAX 0.320922 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30271.5 LDB: =============== DONE WITH MIGRATION ================ 30271.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44540000 WRITING COORDINATES TO RESTART FILE AT STEP 44540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44540000 -688.531 -152.134 15.4358 -152.134 -68.5995 131.301 15.4358 131.301 223.715 GPRESSURE: 44540000 -647.813 -89.7919 -14.2697 -222.565 -38.51 7.71319 176.482 178.69 281.33 PRESSAVG: 44540000 -3.49768 -43.5466 25.6933 -43.5466 7.65475 -23.917 25.6933 -23.917 6.65977 GPRESSAVG: 44540000 -3.86744 -43.1584 27.9935 -43.2326 8.33673 -24.1856 24.2935 -26.5139 6.65488 TIMING: 44540000 CPU: 30271.8, 0.0089835/step Wall: 30271.8, 0.0089835/step, 13.625 hours remaining, 3750.339844 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: 44540000 1863.3752 10175.9350 6850.3549 95.6261 -67793.3903 -619.2808 0.0000 0.0000 21877.4630 -27549.9169 309.1615 -49427.3799 -27373.8838 309.3573 -177.8054 -134.9975 310476.3396 3.6056 3.7081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44540000 PRESSURE: 44540500 72.2579 83.4917 43.5557 83.4917 -45.1417 -91.8391 43.5557 -91.8391 -478.104 GPRESSURE: 44540500 61.7341 191.368 34.9218 -56.5173 -91.9192 -125.282 148.898 214.121 -391.578 PRESSAVG: 44540500 13.3356 -56.375 -1.44519 -56.375 -22.2335 -16.7558 -1.44519 -16.7558 4.15113 GPRESSAVG: 44540500 13.976 -56.2046 -0.380028 -54.675 -24.9504 -15.7145 -1.01815 -16.5429 3.53665 TIMING: 44540500 CPU: 30276.3, 0.0088741/step Wall: 30276.3, 0.0088741/step, 13.4578 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44540500 1852.7482 10284.3076 6852.1772 91.3407 -67452.8170 -776.3145 0.0000 0.0000 22003.6310 -27144.9268 310.9444 -49148.5578 -26975.7127 309.3464 -150.3291 -140.5875 311515.7496 -1.5822 -2.4792 PRESSURE: 44541000 59.2831 -118.067 -85.4059 -118.067 -73.6787 84.7157 -85.4059 84.7157 124.257 GPRESSURE: 44541000 -24.6566 -175.071 -28.3532 88.712 17.4876 41.6008 163.87 83.7749 195.065 PRESSAVG: 44541000 51.9774 35.3552 9.62195 35.3552 -32.4002 -16.128 9.62195 -16.128 -8.90138 GPRESSAVG: 44541000 51.6503 34.881 7.55285 34.7514 -33.5232 -15.8426 10.8534 -16.2415 -9.53899 TIMING: 44541000 CPU: 30280.7, 0.00890575/step Wall: 30280.7, 0.00890575/step, 13.5046 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44541000 1900.7957 10285.2961 6926.5461 81.7819 -68081.7823 -327.2852 0.0000 0.0000 21815.4690 -27399.1788 308.2854 -49214.6478 -27229.3624 309.2518 36.6204 62.6319 312314.0049 3.5586 2.8627 LDB: ============= START OF LOAD BALANCING ============== 30285.3 LDB: ============== END OF LOAD BALANCING =============== 30285.3 LDB: =============== DONE WITH MIGRATION ================ 30285.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30285.7 LDB: Largest compute 280 load 0.039769 is 13.2% of average load 0.301995 LDB: Average compute 0.011377 is 3.8% of average load 0.301995 LDB: TIME 30285.7 LOAD: AVG 0.301995 MAX 0.320152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30285.7 LOAD: AVG 0.301995 MAX 0.320152 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30285.7 LOAD: AVG 0.301995 MAX 0.319422 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30285.7 LDB: =============== DONE WITH MIGRATION ================ 30285.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44541500 -852.054 101.257 -46.0363 101.257 525.215 163.798 -46.0363 163.798 46.0556 GPRESSURE: 44541500 -562.993 47.9692 28.4917 107.95 354.664 63.5573 -224.944 79.1727 52.6794 PRESSAVG: 44541500 1.36291 36.1684 12.289 36.1684 42.9356 -18.2317 12.289 -18.2317 -6.1095 GPRESSAVG: 44541500 3.93244 36.0333 13.1135 36.9409 42.511 -14.4209 12.88 -16.9829 -7.14512 TIMING: 44541500 CPU: 30285.2, 0.00890379/step Wall: 30285.2, 0.00890379/step, 13.5004 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44541500 1838.1000 10406.7993 6876.1182 81.3884 -67889.7490 -604.6787 0.0000 0.0000 22157.6780 -27134.3437 313.1213 -49292.0217 -26962.4565 310.4045 -93.5944 -51.8833 310733.9483 12.7297 13.0994 PRESSURE: 44542000 -148.738 109.227 187.543 109.227 -378.599 207.016 187.543 207.016 285.771 GPRESSURE: 44542000 -186.465 259.355 383.046 154.93 -366.54 88.0045 251.739 87.9485 391.09 PRESSAVG: 44542000 -2.38248 77.0425 60.9859 77.0425 29.1657 9.43518 60.9859 9.43518 8.59228 GPRESSAVG: 44542000 -4.96888 76.6537 59.8099 77.1933 29.4085 8.58677 62.0384 8.99998 6.68814 TIMING: 44542000 CPU: 30289.6, 0.00888553/step Wall: 30289.6, 0.00888553/step, 13.4714 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44542000 1866.8667 10345.6577 6893.4129 72.9382 -67608.9566 -693.7556 0.0000 0.0000 21974.0812 -27149.7556 310.5268 -49123.8367 -26978.9424 310.7102 -80.5222 -53.9714 311930.7349 11.7918 10.3759 PRESSURE: 44542500 249.472 -3.12287 330.629 -3.12287 -302.928 164.432 330.629 164.432 -263.487 GPRESSURE: 44542500 404.455 7.84837 158.476 -169.998 -377.234 202.602 461.018 318.192 -235.54 PRESSAVG: 44542500 23.5915 -5.61738 19.3907 -5.61738 -52.553 37.8852 19.3907 37.8852 11.0047 GPRESSAVG: 44542500 23.7296 -6.70696 19.4387 -8.48327 -53.8534 37.4779 20.5329 39.5475 11.533 TIMING: 44542500 CPU: 30294.1, 0.0088439/step Wall: 30294.1, 0.0088439/step, 13.4071 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44542500 1873.9210 10243.1226 6880.6900 75.6804 -67656.8456 -540.1879 0.0000 0.0000 21903.7059 -27219.9136 309.5323 -49123.6194 -27048.9671 310.1748 -105.6481 -69.4398 310718.7583 -5.9856 -6.1969 LDB: ============= START OF LOAD BALANCING ============== 30299.5 LDB: ============== END OF LOAD BALANCING =============== 30299.5 LDB: =============== DONE WITH MIGRATION ================ 30299.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30299.9 LDB: Largest compute 280 load 0.036906 is 12.2% of average load 0.301714 LDB: Average compute 0.011379 is 3.8% of average load 0.301714 LDB: TIME 30299.9 LOAD: AVG 0.301714 MAX 0.330432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30299.9 LOAD: AVG 0.301714 MAX 0.330432 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30299.9 LOAD: AVG 0.301714 MAX 0.319078 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30299.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30299.9 PRESSURE: 44543000 -193.406 329.825 -313.614 329.825 -101.104 17.6034 -313.614 17.6034 87.1463 GPRESSURE: 44543000 -112.704 -49.6741 -259.744 287.686 -76.2531 -18.9726 -364.19 31.2309 120.449 PRESSAVG: 44543000 -76.6237 45.3098 -12.6514 45.3098 43.1293 35.366 -12.6514 35.366 -2.35504 GPRESSAVG: 44543000 -75.7124 45.1227 -13.7647 44.9877 43.6309 34.0407 -14.1731 36.3372 -2.80384 TIMING: 44543000 CPU: 30298.5, 0.00889458/step Wall: 30298.5, 0.00889458/step, 13.4827 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44543000 1924.8631 10365.5971 6813.9174 72.7077 -67646.6216 -729.5772 0.0000 0.0000 22039.9326 -27159.1808 311.4574 -49199.1135 -27006.6404 310.5247 -69.1211 -22.8361 311300.0989 -11.9498 -11.6285 PRESSURE: 44543500 -404.082 163.304 -132.482 163.304 -253.81 32.6745 -132.482 32.6745 280.677 GPRESSURE: 44543500 -344.912 163.587 -187.01 165.949 -207.959 -51.5335 49.3017 -38.2565 260.909 PRESSAVG: 44543500 -54.5064 19.0336 -26.4083 19.0336 93.49 14.0423 -26.4083 14.0423 0.775352 GPRESSAVG: 44543500 -55.2138 18.1467 -25.5062 19.1538 93.4963 14.4988 -25.7511 13.6204 1.52751 TIMING: 44543500 CPU: 30302.9, 0.00887627/step Wall: 30302.9, 0.00887627/step, 13.4537 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44543500 1825.6932 10275.2957 6812.6839 78.5511 -67736.3064 -657.6865 0.0000 0.0000 22071.6302 -27330.1388 311.9054 -49401.7690 -27157.9624 310.5736 -125.7386 -97.3205 310736.7903 13.2530 13.2700 PRESSURE: 44544000 133.609 23.9702 113.408 23.9702 7.56817 -17.1683 113.408 -17.1683 -51.4929 GPRESSURE: 44544000 47.5186 -37.3926 51.5236 -13.571 123.444 -239.275 96.4468 -25.2623 -98.4179 PRESSAVG: 44544000 4.81829 -18.343 -67.9023 -18.343 3.3902 -18.9551 -67.9023 -18.9551 -7.09277 GPRESSAVG: 44544000 6.17327 -16.9232 -69.4577 -19.9072 3.5385 -18.9259 -68.247 -18.3409 -6.08826 TIMING: 44544000 CPU: 30307.4, 0.00882253/step Wall: 30307.4, 0.00882253/step, 13.371 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44544000 1884.0569 10207.5627 6878.5336 82.0056 -67575.1468 -654.3479 0.0000 0.0000 21952.2611 -27225.0748 310.2185 -49177.3359 -27045.7348 309.7780 29.8947 24.1817 311760.7507 0.3719 1.2078 PRESSURE: 44544500 197.425 -82.1897 93.6563 -82.1897 -284.356 171.373 93.6563 171.373 100.931 GPRESSURE: 44544500 342.221 -135.113 157.85 103.585 -332.351 275.567 -19.4325 61.4467 40.0263 PRESSAVG: 44544500 -23.9932 -23.3519 60.3527 -23.3519 46.1868 -21.5734 60.3527 -21.5734 14.2689 GPRESSAVG: 44544500 -24.4858 -27.0762 61.4103 -23.5972 44.1012 -22.1535 58.0271 -23.137 14.9272 TIMING: 44544500 CPU: 30311.8, 0.00881408/step Wall: 30311.8, 0.00881408/step, 13.357 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44544500 1872.0133 10273.0860 6917.0500 84.4211 -67781.3454 -553.4582 0.0000 0.0000 21705.0277 -27483.2055 306.7247 -49188.2332 -27302.0027 309.4639 4.6667 16.6321 310602.4856 12.1542 11.5142 LDB: ============= START OF LOAD BALANCING ============== 30313.7 LDB: ============== END OF LOAD BALANCING =============== 30313.7 LDB: =============== DONE WITH MIGRATION ================ 30313.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30314.1 LDB: Largest compute 108 load 0.038307 is 12.7% of average load 0.301414 LDB: Average compute 0.011357 is 3.8% of average load 0.301414 LDB: TIME 30314.1 LOAD: AVG 0.301414 MAX 0.330859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30314.1 LOAD: AVG 0.301414 MAX 0.330859 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30314.1 LOAD: AVG 0.301414 MAX 0.319334 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30314.1 LDB: =============== DONE WITH MIGRATION ================ 30314.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44545000 WRITING COORDINATES TO RESTART FILE AT STEP 44545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44545000 80.3076 -200.727 87.3225 -200.727 634.991 -166.58 87.3225 -166.58 -347.811 GPRESSURE: 44545000 -18.9127 -193.839 131.539 -176.385 556.624 -95.2931 111.38 -256.393 -197.416 PRESSAVG: 44545000 -1.86969 -14.2834 -12.274 -14.2834 13.2739 -42.4404 -12.274 -42.4404 29.4081 GPRESSAVG: 44545000 -3.89175 -15.7237 -11.6269 -15.9447 13.9953 -41.395 -9.94851 -43.0558 29.9982 TIMING: 44545000 CPU: 30316.2, 0.00889962/step Wall: 30316.2, 0.00889962/step, 13.4854 hours remaining, 3750.339844 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: 44545000 1859.5398 10387.5638 6887.1001 87.4579 -67836.5696 -458.1864 0.0000 0.0000 21884.0868 -27189.0076 309.2551 -49073.0944 -27016.9214 309.9636 122.4958 113.4316 312161.6326 13.6041 13.3672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44545000 PRESSURE: 44545500 -60.6582 -197.02 254.073 -197.02 -209.342 180.647 254.073 180.647 175.452 GPRESSURE: 44545500 -109.904 -109.588 292.822 -245.839 -51.7267 -24.5033 66.0417 128.453 46.9402 PRESSAVG: 44545500 -0.972212 57.8377 16.3932 57.8377 15.1352 11.4432 16.3932 11.4432 9.29279 GPRESSAVG: 44545500 -0.863135 57.0783 17.2333 57.3099 14.471 11.2958 15.7376 13.5111 9.529 TIMING: 44545500 CPU: 30320.6, 0.00887682/step Wall: 30320.6, 0.00887682/step, 13.4496 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44545500 1858.6139 10409.9173 6881.0093 93.9616 -68120.2061 -471.8604 0.0000 0.0000 22020.5742 -27327.9901 311.1839 -49348.5643 -27154.1399 309.7907 -31.5160 -38.2301 311594.2929 7.8186 7.7123 PRESSURE: 44546000 480.947 -145.035 -67.3824 -145.035 108.239 -224.793 -67.3824 -224.793 37.8778 GPRESSURE: 44546000 460.095 104.288 -118.1 -60.0516 107.189 -229.868 157.256 -325.389 128.543 PRESSAVG: 44546000 -17.6729 8.12717 -40.1108 8.12717 31.1487 -0.476605 -40.1108 -0.476605 -2.40221 GPRESSAVG: 44546000 -18.6437 9.43876 -40.7759 9.52401 30.5153 1.64764 -40.8797 0.827497 -4.37985 TIMING: 44546000 CPU: 30325.1, 0.0088688/step Wall: 30325.1, 0.0088688/step, 13.4362 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44546000 1887.7851 10350.8151 6875.0690 85.2865 -67784.3439 -668.6453 0.0000 0.0000 21978.7536 -27275.2800 310.5929 -49254.0336 -27091.3680 309.9091 209.0212 231.9426 310539.5920 3.6912 2.4972 LDB: ============= START OF LOAD BALANCING ============== 30327.9 LDB: ============== END OF LOAD BALANCING =============== 30327.9 LDB: =============== DONE WITH MIGRATION ================ 30327.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30328.3 LDB: Largest compute 2484 load 0.035720 is 11.8% of average load 0.301948 LDB: Average compute 0.011382 is 3.8% of average load 0.301948 LDB: TIME 30328.3 LOAD: AVG 0.301948 MAX 0.328595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30328.3 LOAD: AVG 0.301948 MAX 0.328595 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30328.3 LOAD: AVG 0.301948 MAX 0.319956 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30328.3 LDB: =============== DONE WITH MIGRATION ================ 30328.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44546500 17.0759 -147.821 404.57 -147.821 27.1756 200.248 404.57 200.248 -46.6758 GPRESSURE: 44546500 -79.6236 -334.109 411.787 -133.908 301.024 68.0632 429.158 96.9956 -144.179 PRESSAVG: 44546500 51.0959 53.7114 10.4342 53.7114 22.9775 7.22882 10.4342 7.22882 -17.1068 GPRESSAVG: 44546500 50.7732 54.8551 12.2903 52.9231 21.9988 6.15284 9.66643 5.45559 -16.3542 TIMING: 44546500 CPU: 30329.6, 0.00894052/step Wall: 30329.6, 0.00894052/step, 13.5436 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44546500 1857.7467 10445.1364 6844.6583 98.4665 -67829.8544 -551.5182 0.0000 0.0000 21770.3209 -27365.0437 307.6474 -49135.3645 -27197.6499 309.6905 -0.8081 25.7406 310568.4535 18.9889 18.8059 PRESSURE: 44547000 36.6928 136.78 34.8601 136.78 -107.49 112.923 34.8601 112.923 22.4007 GPRESSURE: 44547000 135.133 189.188 252.323 131.139 -124.196 206.671 -25.1539 182.192 96.8999 PRESSAVG: 44547000 16.9465 71.4055 36.6748 71.4055 -23.0797 -2.76771 36.6748 -2.76771 18.9409 GPRESSAVG: 44547000 15.565 71.7725 35.0196 70.5593 -23.8645 -3.34197 37.2406 -0.734296 18.7777 TIMING: 44547000 CPU: 30334, 0.00898642/step Wall: 30334, 0.00898642/step, 13.6119 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44547000 1852.6104 10403.4613 6860.1862 77.8150 -67666.8090 -753.1373 0.0000 0.0000 21810.6240 -27415.2494 308.2169 -49225.8735 -27235.4035 309.5731 -16.1321 35.9457 310619.8579 4.2692 3.4927 PRESSURE: 44547500 -262.205 -64.6039 144.311 -64.6039 -34.7281 -98.4517 144.311 -98.4517 -289.249 GPRESSURE: 44547500 -259.823 -194.799 121.498 -244.068 -58.9563 71.5813 248.656 -36.4149 -319.002 PRESSAVG: 44547500 34.8028 77.6125 11.5857 77.6125 78.7032 -16.0734 11.5857 -16.0734 2.14568 GPRESSAVG: 44547500 36.9591 78.0378 12.1595 76.9386 77.2746 -15.8529 9.15285 -17.4783 1.85304 TIMING: 44547500 CPU: 30338.5, 0.00891675/step Wall: 30338.5, 0.00891675/step, 13.5052 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44547500 1875.1282 10450.0176 6878.5775 89.5822 -67619.4358 -802.6637 0.0000 0.0000 21977.6253 -27151.1686 310.5769 -49128.7940 -26986.2276 310.4209 -195.3940 -212.5938 309972.9949 38.5506 38.6956 LDB: ============= START OF LOAD BALANCING ============== 30342.2 LDB: ============== END OF LOAD BALANCING =============== 30342.2 LDB: =============== DONE WITH MIGRATION ================ 30342.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30342.6 LDB: Largest compute 100 load 0.037506 is 12.5% of average load 0.301047 LDB: Average compute 0.011364 is 3.8% of average load 0.301047 LDB: TIME 30342.6 LOAD: AVG 0.301047 MAX 0.324821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30342.6 LOAD: AVG 0.301047 MAX 0.324821 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30342.6 LOAD: AVG 0.301047 MAX 0.318902 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30342.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30342.6 PRESSURE: 44548000 -60.0299 -74.396 267.492 -74.396 233.219 -106.515 267.492 -106.515 -375.79 GPRESSURE: 44548000 4.34457 -153.909 352.305 -93.8883 146.109 -62.7022 147.996 -14.4971 -261.975 PRESSAVG: 44548000 10.1926 22.7472 18.4149 22.7472 41.2765 48.5549 18.4149 48.5549 3.81222 GPRESSAVG: 44548000 8.35161 23.0761 19.324 20.0246 40.6842 47.7826 18.8691 45.4707 2.56222 TIMING: 44548000 CPU: 30343, 0.00893665/step Wall: 30343, 0.00893665/step, 13.5341 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44548000 1883.2640 10194.4374 6902.1648 83.3563 -67859.5108 -564.5842 0.0000 0.0000 22047.1392 -27313.7333 311.5593 -49360.8725 -27141.9211 310.2972 -67.5337 -37.1737 310041.1413 18.4271 17.1993 PRESSURE: 44548500 80.3604 -61.6238 -94.6277 -61.6238 -104.128 -193.979 -94.6277 -193.979 -65.168 GPRESSURE: 44548500 48.0043 80.0583 -102.518 -133.221 -23.5598 -160.012 -29.3241 65.6021 -52.7941 PRESSAVG: 44548500 -34.742 4.10967 24.2691 4.10967 5.43534 -11.0674 24.2691 -11.0674 8.52873 GPRESSAVG: 44548500 -35.6942 2.60771 22.5666 2.01096 5.85608 -9.78066 23.9967 -8.41255 9.42342 TIMING: 44548500 CPU: 30347.4, 0.00891317/step Wall: 30347.4, 0.00891317/step, 13.4973 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44548500 1903.9373 10198.9535 6897.9869 78.4199 -67703.4799 -563.8565 0.0000 0.0000 21995.3316 -27192.7073 310.8271 -49188.0389 -27027.3052 309.8160 -29.6454 -9.4499 312496.0738 -6.9260 -6.8049 PRESSURE: 44549000 247.442 -67.9795 138.579 -67.9795 -301.729 -13.9468 138.579 -13.9468 -99.9561 GPRESSURE: 44549000 117.513 -3.38899 330.001 -51.4725 -109.603 -57.6728 170.517 -42.1949 -69.9484 PRESSAVG: 44549000 -5.7893 -1.23756 -38.5983 -1.23756 4.66522 46.8728 -38.5983 46.8728 -22.2228 GPRESSAVG: 44549000 -4.82655 -1.24881 -37.8451 -1.49298 2.60043 47.9731 -40.2129 45.1736 -23.4396 TIMING: 44549000 CPU: 30351.9, 0.00889747/step Wall: 30351.9, 0.00889747/step, 13.4723 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44549000 1808.7534 10267.3025 6904.8025 91.3035 -67596.6112 -593.1015 0.0000 0.0000 21904.9638 -27212.5869 309.5501 -49117.5507 -27045.5097 309.3283 -51.4145 -20.6794 311247.6456 -7.7823 -8.5552 LDB: ============= START OF LOAD BALANCING ============== 30356.5 LDB: ============== END OF LOAD BALANCING =============== 30356.5 LDB: =============== DONE WITH MIGRATION ================ 30356.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30356.8 LDB: Largest compute 2542 load 0.037197 is 12.3% of average load 0.302017 LDB: Average compute 0.011364 is 3.8% of average load 0.302017 LDB: TIME 30356.8 LOAD: AVG 0.302017 MAX 0.328552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30356.8 LOAD: AVG 0.302017 MAX 0.328552 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30356.8 LOAD: AVG 0.302017 MAX 0.320058 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30356.8 LDB: =============== DONE WITH MIGRATION ================ 30356.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44549500 320.269 91.3038 187.473 91.3038 280.683 76.5225 187.473 76.5225 299.655 GPRESSURE: 44549500 256.089 167.732 114.747 -1.78877 354.145 187.104 -96.0565 -22.8606 332.582 PRESSAVG: 44549500 56.0279 40.33 8.58021 40.33 -51.0624 -42.3326 8.58021 -42.3326 -10.7136 GPRESSAVG: 44549500 56.4882 38.5834 8.95663 40.2065 -51.3586 -41.3699 10.0831 -42.8412 -8.99629 TIMING: 44549500 CPU: 30356.3, 0.00889004/step Wall: 30356.3, 0.00889004/step, 13.4598 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44549500 1891.5447 10254.5394 6893.5373 76.7653 -67630.7997 -614.9746 0.0000 0.0000 21868.9274 -27260.4602 309.0409 -49129.3876 -27087.7144 309.8824 300.2024 314.2723 311331.8854 -1.9160 -1.2889 WRITING COORDINATES TO DCD FILE AT STEP 44550000 WRITING COORDINATES TO RESTART FILE AT STEP 44550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44550000 70.9831 -50.1028 -33.6973 -50.1028 -122.557 -103.554 -33.6973 -103.554 437.681 GPRESSURE: 44550000 41.4836 -61.7072 142.242 27.685 42.5964 -80.2236 99.4324 -69.7813 302.339 PRESSAVG: 44550000 49.0075 30.4184 -41.0239 30.4184 20.4392 32.8993 -41.0239 32.8993 -10.0851 GPRESSAVG: 44550000 49.0707 31.3417 -42.6038 32.2468 20.2044 34.3907 -40.8954 32.3615 -10.0213 TIMING: 44550000 CPU: 30360.8, 0.00893072/step Wall: 30360.8, 0.00893072/step, 13.5201 hours remaining, 3750.339844 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: 44550000 1865.7777 10272.5159 6862.3490 86.1001 -67821.3675 -678.8433 0.0000 0.0000 22001.2409 -27412.2272 310.9106 -49413.4681 -27238.5143 310.0789 128.7023 128.8065 311397.0566 19.7872 19.7512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44550000 PRESSURE: 44550500 -237.994 544.163 -164.127 544.163 -0.291923 258.226 -164.127 258.226 186.234 GPRESSURE: 44550500 -143.952 407.39 -120.506 478.839 78.6632 178.93 32.3329 54.8217 56.9088 PRESSAVG: 44550500 17.0709 -56.8399 -58.6578 -56.8399 -14.9822 39.5632 -58.6578 39.5632 12.0956 GPRESSAVG: 44550500 17.2355 -56.6732 -57.7318 -55.5362 -16.4581 37.056 -56.5905 39.773 11.6106 TIMING: 44550500 CPU: 30365.2, 0.00892006/step Wall: 30365.2, 0.00892006/step, 13.5027 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44550500 1848.2696 10277.2769 6865.0102 79.8244 -67851.6597 -701.4703 0.0000 0.0000 22026.2667 -27456.4822 311.2643 -49482.7489 -27289.9833 308.9735 -17.3505 -2.7932 311413.9018 4.7281 4.1294 LDB: ============= START OF LOAD BALANCING ============== 30370.8 LDB: ============== END OF LOAD BALANCING =============== 30370.8 LDB: =============== DONE WITH MIGRATION ================ 30370.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30371.1 LDB: Largest compute 100 load 0.039109 is 13.0% of average load 0.300729 LDB: Average compute 0.011368 is 3.8% of average load 0.300729 LDB: TIME 30371.1 LOAD: AVG 0.300729 MAX 0.3253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30371.1 LOAD: AVG 0.300729 MAX 0.3253 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30371.1 LOAD: AVG 0.300729 MAX 0.318601 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30371.1 LDB: =============== DONE WITH MIGRATION ================ 30371.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44551000 -25.107 238.02 58.28 238.02 271.931 -18.6742 58.28 -18.6742 1146.73 GPRESSURE: 44551000 -10.9684 -9.43499 122.949 188.363 314.07 -76.557 -29.0355 30.146 1137.04 PRESSAVG: 44551000 -13.8071 6.03552 -26.6406 6.03552 31.1249 -13.1009 -26.6406 -13.1009 -16.3816 GPRESSAVG: 44551000 -14.5116 7.34737 -25.7197 6.53283 32.44 -11.7487 -26.9242 -11.285 -17.1487 TIMING: 44551000 CPU: 30369.7, 0.00897833/step Wall: 30369.7, 0.00897834/step, 13.5897 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44551000 1876.2430 10350.3395 6841.9648 79.0148 -67775.9534 -480.8954 0.0000 0.0000 21748.2016 -27361.0852 307.3348 -49109.2868 -27185.2720 308.9006 464.5170 480.0465 311516.8767 0.3120 0.2599 PRESSURE: 44551500 -196.073 61.6644 334.822 61.6644 -299.636 83.8816 334.822 83.8816 -102.918 GPRESSURE: 44551500 -273.082 162.338 172.299 134.987 -153.218 -137.025 234.113 101.326 -181.065 PRESSAVG: 44551500 -32.0252 -66.8299 -14.6842 -66.8299 13.9687 58.9184 -14.6842 58.9184 15.1983 GPRESSAVG: 44551500 -31.8598 -65.3411 -13.9732 -67.6407 13.2007 57.6244 -14.5866 57.5903 15.4625 TIMING: 44551500 CPU: 30374.2, 0.00892638/step Wall: 30374.2, 0.00892638/step, 13.5098 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44551500 1890.7832 10281.0795 6899.6187 85.6559 -67935.7291 -506.5591 0.0000 0.0000 21736.6801 -27548.4708 307.1720 -49285.1509 -27376.1267 309.0446 -199.5425 -202.4552 311710.0176 -0.9527 -1.0655 PRESSURE: 44552000 50.5411 113.808 46.9098 113.808 -41.5914 -258.318 46.9098 -258.318 139.643 GPRESSURE: 44552000 141.948 64.2686 -189.787 168.04 -132.806 -232.175 -71.5845 -39.9341 207.183 PRESSAVG: 44552000 -36.0307 -36.4764 -62.6797 -36.4764 54.4043 -89.0443 -62.6797 -89.0443 -9.49313 GPRESSAVG: 44552000 -35.6198 -36.7747 -61.1228 -35.9674 53.2199 -87.6166 -64.3366 -87.8576 -8.03952 TIMING: 44552000 CPU: 30378.7, 0.00892097/step Wall: 30378.7, 0.00892097/step, 13.5004 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44552000 1861.3989 10346.7327 6909.1844 84.8730 -67650.2932 -760.1267 0.0000 0.0000 21874.8742 -27333.3567 309.1249 -49208.2309 -27158.6035 309.5964 49.5308 72.1086 310296.2837 2.9602 3.1868 PRESSURE: 44552500 -99.654 157.93 405.196 157.93 -120.287 -299.87 405.196 -299.87 -702.992 GPRESSURE: 44552500 -158.117 129.157 477.908 309.42 -120.901 -396.281 147.348 -144.994 -613.56 PRESSAVG: 44552500 -74.9021 -61.1029 -8.75668 -61.1029 54.5926 -56.5035 -8.75668 -56.5035 -4.88688 GPRESSAVG: 44552500 -75.9584 -60.1453 -8.30116 -61.9936 54.4753 -53.8463 -6.87569 -55.3775 -4.41606 TIMING: 44552500 CPU: 30383.1, 0.00892881/step Wall: 30383.1, 0.00892881/step, 13.511 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44552500 1925.0606 10293.2131 6863.4608 80.8251 -67799.2465 -691.2440 0.0000 0.0000 21847.8997 -27480.0314 308.7437 -49327.9310 -27313.4723 309.1088 -307.6444 -297.5261 311107.1345 -8.3988 -8.6330 LDB: ============= START OF LOAD BALANCING ============== 30385.1 LDB: ============== END OF LOAD BALANCING =============== 30385.1 LDB: =============== DONE WITH MIGRATION ================ 30385.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30385.4 LDB: Largest compute 2530 load 0.038758 is 12.9% of average load 0.300535 LDB: Average compute 0.011358 is 3.8% of average load 0.300535 LDB: TIME 30385.4 LOAD: AVG 0.300535 MAX 0.32759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30385.4 LOAD: AVG 0.300535 MAX 0.32759 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30385.4 LOAD: AVG 0.300535 MAX 0.318297 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30385.4 LDB: =============== DONE WITH MIGRATION ================ 30385.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44553000 195.573 366.418 -182.675 366.418 251.496 324.085 -182.675 324.085 -98.5076 GPRESSURE: 44553000 262.199 333.244 -165.568 249.812 166.403 211.404 -149.281 528.978 -0.654652 PRESSAVG: 44553000 -136.286 -35.0102 -1.95776 -35.0102 64.3059 -7.0468 -1.95776 -7.0468 -27.7722 GPRESSAVG: 44553000 -135.22 -32.6779 -3.83674 -35.6288 64.2814 -9.19284 -2.84156 -6.82511 -29.235 TIMING: 44553000 CPU: 30387.6, 0.008963/step Wall: 30387.6, 0.008963/step, 13.5615 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44553000 1871.5030 10389.6405 6900.5303 89.7601 -67798.4148 -629.5796 0.0000 0.0000 21852.4554 -27324.1051 308.8081 -49176.5605 -27158.5889 309.3386 116.1872 142.6489 310822.9742 -33.2509 -33.3913 PRESSURE: 44553500 -40.9702 -347.876 77.7739 -347.876 -661.256 -319.223 77.7739 -319.223 83.7631 GPRESSURE: 44553500 98.6671 -207.377 144.324 -412.575 -595.686 -204.066 -136.647 -278.588 -32.8647 PRESSAVG: 44553500 -25.2856 -55.1856 -26.1422 -55.1856 2.93379 -26.5636 -26.1422 -26.5636 8.69412 GPRESSAVG: 44553500 -25.908 -52.9492 -25.4769 -53.7953 2.33365 -25.9894 -24.6523 -25.5613 9.88479 TIMING: 44553500 CPU: 30392.1, 0.00892363/step Wall: 30392.1, 0.00892363/step, 13.5007 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44553500 1873.1139 10338.8807 6823.0450 90.1181 -67414.3042 -845.9404 0.0000 0.0000 22078.5377 -27056.5492 312.0030 -49135.0869 -26874.1386 310.7365 -206.1544 -176.6279 310387.7275 -4.5526 -4.5632 PRESSURE: 44554000 159.995 181.255 -55.1189 181.255 -62.4911 -314.384 -55.1189 -314.384 -76.391 GPRESSURE: 44554000 209.071 23.0013 -46.8232 119.819 -97.3552 -337.51 -77.9903 -286.264 -48.4305 PRESSAVG: 44554000 -11.2119 -52.8203 -54.6811 -52.8203 31.8722 -16.6309 -54.6811 -16.6309 18.4181 GPRESSAVG: 44554000 -11.9826 -51.5378 -54.1929 -52.1424 31.725 -18.0502 -53.4482 -15.8011 16.3968 TIMING: 44554000 CPU: 30396.5, 0.00890369/step Wall: 30396.5, 0.00890369/step, 13.4693 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44554000 1808.5288 10250.3144 6946.0520 87.6019 -67364.1223 -719.5694 0.0000 0.0000 22093.2506 -26897.9439 312.2109 -48991.1945 -26710.0601 311.6997 7.0376 21.0950 310647.1697 13.0261 12.0464 LDB: ============= START OF LOAD BALANCING ============== 30399.4 LDB: ============== END OF LOAD BALANCING =============== 30399.4 LDB: =============== DONE WITH MIGRATION ================ 30399.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30399.7 LDB: Largest compute 2616 load 0.037773 is 12.6% of average load 0.300882 LDB: Average compute 0.011344 is 3.8% of average load 0.300882 LDB: TIME 30399.7 LOAD: AVG 0.300882 MAX 0.322062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30399.7 LOAD: AVG 0.300882 MAX 0.322062 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30399.7 LOAD: AVG 0.300882 MAX 0.318312 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30399.7 LDB: =============== DONE WITH MIGRATION ================ 30399.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44554500 298.393 -346.482 -227.457 -346.482 -21.6154 104.213 -227.457 104.213 625.775 GPRESSURE: 44554500 347.85 -104.964 -252.401 -389.393 -114.456 109.365 -121.502 16.3406 694.658 PRESSAVG: 44554500 -12.7228 -37.7023 -4.21109 -37.7023 20.4398 1.97963 -4.21109 1.97963 41.4273 GPRESSAVG: 44554500 -13.4736 -38.7361 -3.04021 -36.7454 20.3314 0.890583 -5.50077 2.0666 40.3853 TIMING: 44554500 CPU: 30401, 0.00893707/step Wall: 30401, 0.00893707/step, 13.5186 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44554500 1892.1799 10357.3289 6900.9624 79.8052 -67531.4317 -639.6935 0.0000 0.0000 22049.1270 -26891.7217 311.5873 -48940.8488 -26718.7658 311.6482 300.8509 309.3508 309740.4932 16.3814 15.7477 WRITING COORDINATES TO DCD FILE AT STEP 44555000 WRITING COORDINATES TO RESTART FILE AT STEP 44555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44555000 -15.0902 -191.388 -56.3537 -191.388 -557.256 21.486 -56.3537 21.486 -621.195 GPRESSURE: 44555000 -41.6452 -172.155 98.4469 -272.954 -484.759 -6.20513 -100.01 -56.506 -583.701 PRESSAVG: 44555000 17.3532 -5.88355 0.908688 -5.88355 30.9549 -77.2765 0.908688 -77.2765 1.54899 GPRESSAVG: 44555000 16.636 -5.52871 2.7042 -5.20307 30.7465 -75.0736 2.0311 -77.0955 2.10603 TIMING: 44555000 CPU: 30405.4, 0.00892208/step Wall: 30405.4, 0.00892208/step, 13.4946 hours remaining, 3750.339844 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: 44555000 1877.3356 10255.9535 6911.6225 86.8968 -67376.4424 -771.8171 0.0000 0.0000 22120.6004 -26895.8507 312.5974 -49016.4510 -26719.9798 312.4175 -397.8471 -370.0352 311792.5890 16.6190 16.4962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44555000 PRESSURE: 44555500 616.246 -182.892 453.773 -182.892 172.363 -243.131 453.773 -243.131 465.574 GPRESSURE: 44555500 523.419 -12.0442 343.516 -224.821 262.365 -265.692 380.54 -279.526 413.452 PRESSAVG: 44555500 -50.4941 0.559246 14.763 0.559246 11.8192 -38.2306 14.763 -38.2306 -14.013 GPRESSAVG: 44555500 -48.9214 0.159102 14.7474 -0.79388 13.4328 -34.932 13.1497 -39.6427 -14.0631 TIMING: 44555500 CPU: 30410, 0.00902331/step Wall: 30410, 0.00902331/step, 13.6465 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44555500 1804.6926 10269.1198 6871.6698 69.1067 -67396.5300 -738.6957 0.0000 0.0000 21805.2944 -27315.3425 308.1416 -49120.6369 -27149.1997 310.1505 418.0608 399.7455 311952.6836 -17.5626 -16.5172 LDB: ============= START OF LOAD BALANCING ============== 30413.7 LDB: ============== END OF LOAD BALANCING =============== 30413.7 LDB: =============== DONE WITH MIGRATION ================ 30413.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30414 LDB: Largest compute 280 load 0.038912 is 12.9% of average load 0.301458 LDB: Average compute 0.011381 is 3.8% of average load 0.301458 LDB: TIME 30414 LOAD: AVG 0.301458 MAX 0.322192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30414.1 LOAD: AVG 0.301458 MAX 0.322192 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30414.1 LOAD: AVG 0.301458 MAX 0.319294 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30414.1 LDB: =============== DONE WITH MIGRATION ================ 30414.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44556000 -348.633 -31.6734 158.959 -31.6734 -163.954 -156.486 158.959 -156.486 -111.648 GPRESSURE: 44556000 -424.001 26.9199 311.808 -115.27 -37.6473 200.94 142.276 -243.891 -145.599 PRESSAVG: 44556000 27.8451 15.9207 -4.11754 15.9207 28.1504 18.3815 -4.11754 18.3815 -6.77653 GPRESSAVG: 44556000 25.3142 13.9733 -5.19105 18.7695 27.5286 16.7168 -2.42276 16.5607 -4.98029 TIMING: 44556000 CPU: 30414.4, 0.00892169/step Wall: 30414.4, 0.00892169/step, 13.4916 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44556000 1935.3803 10418.9295 6865.3318 92.0901 -67818.9812 -565.7755 0.0000 0.0000 22103.8264 -26969.1987 312.3603 -49073.0250 -26799.5693 309.0681 -208.0786 -202.4158 310352.0570 16.4064 15.9542 PRESSURE: 44556500 -320.633 -384.793 -135.381 -384.793 -963.528 -357.717 -135.381 -357.717 -1120.81 GPRESSURE: 44556500 -386.094 -280.131 -77.0469 -178.516 -885.161 -206.241 -275.949 -337.502 -1047.75 PRESSAVG: 44556500 19.8608 11.2244 -31.9054 11.2244 -26.5244 -28.7494 -31.9054 -28.7494 5.96258 GPRESSAVG: 44556500 18.4026 10.1987 -32.7186 11.9816 -25.9689 -26.4098 -33.3555 -27.4723 4.18382 TIMING: 44556500 CPU: 30418.9, 0.00893394/step Wall: 30418.9, 0.00893394/step, 13.5089 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44556500 1866.6990 10433.8079 6893.4061 76.8773 -67670.2515 -680.4506 0.0000 0.0000 22115.5972 -26964.3147 312.5267 -49079.9118 -26792.6183 311.2775 -801.6580 -773.0030 311533.5470 -0.2337 -1.1275 PRESSURE: 44557000 300.994 -375.752 -205.481 -375.752 24.5458 408.9 -205.481 408.9 -77.206 GPRESSURE: 44557000 397.664 -453.171 -220.221 -314.097 -60.1262 437.582 -313.526 393.724 19.406 PRESSAVG: 44557000 -16.7242 -4.63087 -61.9054 -4.63087 35.525 19.2255 -61.9054 19.2255 22.219 GPRESSAVG: 44557000 -16.8792 -3.85737 -61.4719 -7.02304 32.9513 19.9361 -64.9376 18.4176 21.4006 TIMING: 44557000 CPU: 30423.4, 0.00892965/step Wall: 30423.4, 0.00892965/step, 13.5011 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44557000 1906.8157 10355.1299 6838.4224 82.4433 -67889.4099 -480.9019 0.0000 0.0000 22037.9044 -27149.5961 311.4288 -49187.5006 -26978.4896 310.5310 82.7779 118.9814 310869.4761 13.6733 12.4909 LDB: ============= START OF LOAD BALANCING ============== 30428 LDB: ============== END OF LOAD BALANCING =============== 30428 LDB: =============== DONE WITH MIGRATION ================ 30428 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30428.3 LDB: Largest compute 143 load 0.037453 is 12.4% of average load 0.301912 LDB: Average compute 0.011360 is 3.8% of average load 0.301912 LDB: TIME 30428.3 LOAD: AVG 0.301912 MAX 0.328797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30428.3 LOAD: AVG 0.301912 MAX 0.328797 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30428.3 LOAD: AVG 0.301912 MAX 0.319601 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30428.3 LDB: =============== DONE WITH MIGRATION ================ 30428.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44557500 -173.19 -389.147 -401.897 -389.147 328.362 -201.289 -401.897 -201.289 -318.986 GPRESSURE: 44557500 -294.505 -459.443 -329.862 -226.526 389.068 -106.067 -132.272 -244.615 -208.078 PRESSAVG: 44557500 -33.4728 -3.043 -11.8519 -3.043 -7.13621 -14.4636 -11.8519 -14.4636 15.3979 GPRESSAVG: 44557500 -35.1319 -0.473891 -11.1151 -2.43711 -8.30895 -16.9289 -11.2099 -14.7099 15.9423 TIMING: 44557500 CPU: 30427.8, 0.00892764/step Wall: 30427.8, 0.00892764/step, 13.4969 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44557500 1872.7110 10197.1904 6908.9824 76.1390 -67717.2068 -448.6888 0.0000 0.0000 21927.2341 -27183.6386 309.8648 -49110.8728 -27009.6912 310.2868 -54.6046 -37.8382 311943.5099 -8.4037 -9.1662 PRESSURE: 44558000 -940.01 -51.3103 -170.149 -51.3103 -78.1239 -380.015 -170.149 -380.015 270.403 GPRESSURE: 44558000 -711.426 110.747 -132.703 36.8372 -181.141 -358.373 -60.064 -397.971 226.178 PRESSAVG: 44558000 -14.0512 30.7756 -41.8279 30.7756 -9.33915 -41.3518 -41.8279 -41.3518 22.3046 GPRESSAVG: 44558000 -13.4709 31.4681 -41.6079 30.8112 -9.06836 -40.8363 -42.1254 -39.3686 23.6276 TIMING: 44558000 CPU: 30432.3, 0.00895547/step Wall: 30432.3, 0.00895547/step, 13.5377 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44558000 1860.0376 10252.9230 6883.5494 78.8073 -67737.3226 -579.7975 0.0000 0.0000 22093.2674 -27148.5354 312.2111 -49241.8027 -26962.9560 310.1030 -249.2436 -222.1295 310693.4442 -0.3619 0.3628 PRESSURE: 44558500 -53.3957 -194.909 161.7 -194.909 334.506 44.2739 161.7 44.2739 273.762 GPRESSURE: 44558500 128.307 -88.9233 367.372 -201.707 165.848 104.26 26.741 -6.30419 294.677 PRESSAVG: 44558500 -59.3571 3.55899 -2.45089 3.55899 -3.16454 6.89932 -2.45089 6.89932 19.6865 GPRESSAVG: 44558500 -58.1943 2.05219 -0.34223 1.54298 -5.41127 6.36067 -1.33397 5.84433 18.9733 TIMING: 44558500 CPU: 30436.8, 0.00894321/step Wall: 30436.8, 0.00894321/step, 13.5179 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44558500 1928.5627 10629.9202 6913.0488 72.4953 -67877.1152 -621.3060 0.0000 0.0000 22123.3047 -26831.0895 312.6356 -48954.3942 -26668.5194 312.2944 184.9572 196.2772 310260.9064 -14.2784 -14.8774 LDB: ============= START OF LOAD BALANCING ============== 30442.3 LDB: ============== END OF LOAD BALANCING =============== 30442.3 LDB: =============== DONE WITH MIGRATION ================ 30442.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30442.6 LDB: Largest compute 280 load 0.039823 is 13.2% of average load 0.302764 LDB: Average compute 0.011367 is 3.8% of average load 0.302764 LDB: TIME 30442.6 LOAD: AVG 0.302764 MAX 0.322004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30442.6 LOAD: AVG 0.302764 MAX 0.322004 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30442.6 LOAD: AVG 0.302764 MAX 0.320321 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30442.6 LDB: =============== DONE WITH MIGRATION ================ 30442.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44559000 -783.311 227.224 -363.884 227.224 -612.546 258.666 -363.884 258.666 -161.243 GPRESSURE: 44559000 -855.088 129.773 -319.336 309.455 -568.356 291.219 -265.717 162.907 -148.59 PRESSAVG: 44559000 31.0636 -41.583 -36.0261 -41.583 -54.2724 38.4039 -36.0261 38.4039 -10.0492 GPRESSAVG: 44559000 29.5395 -42.5974 -34.7528 -42.5233 -52.6864 38.2253 -36.8656 38.8237 -7.89852 TIMING: 44559000 CPU: 30441.2, 0.00892035/step Wall: 30441.2, 0.00892035/step, 13.4821 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44559000 1909.9345 10308.7858 6897.5764 82.8051 -67572.7176 -711.6214 0.0000 0.0000 21819.1331 -27266.1041 308.3372 -49085.2373 -27096.8680 311.4291 -519.0335 -524.0113 311222.2048 -11.0860 -10.3485 PRESSURE: 44559500 -156.505 -148.291 -76.2292 -148.291 -398.185 -199.498 -76.2292 -199.498 184.733 GPRESSURE: 44559500 -252.613 -47.2198 -69.3632 34.8188 -296.203 -292.687 -14.1299 -369.901 278.905 PRESSAVG: 44559500 -5.738 59.0029 0.380576 59.0029 4.53789 38.9309 0.380576 38.9309 3.87558 GPRESSAVG: 44559500 -6.89143 60.1747 -2.13191 60.6717 3.40155 40.2025 0.339719 39.052 4.012 TIMING: 44559500 CPU: 30445.7, 0.00888402/step Wall: 30445.7, 0.00888402/step, 13.426 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44559500 1824.5788 10302.1888 6886.5446 76.9587 -67561.7252 -642.6782 0.0000 0.0000 22005.8589 -27108.2736 310.9759 -49114.1325 -26918.5442 310.2756 -123.3192 -89.9704 312351.0646 0.8918 0.1740 WRITING COORDINATES TO DCD FILE AT STEP 44560000 WRITING COORDINATES TO RESTART FILE AT STEP 44560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44560000 725.559 290.672 -261.411 290.672 -187.647 -33.8162 -261.411 -33.8162 83.4315 GPRESSURE: 44560000 618.258 360.273 -295.723 352.761 -193.227 -19.4677 -423.007 -164.461 131.775 PRESSAVG: 44560000 54.0905 -39.8457 37.3435 -39.8457 -31.0055 50.4235 37.3435 50.4235 -5.1296 GPRESSAVG: 44560000 53.1065 -41.8415 37.4946 -40.8255 -31.6824 48.6335 38.7021 50.5471 -4.60013 TIMING: 44560000 CPU: 30450.1, 0.00891331/step Wall: 30450.1, 0.00891331/step, 13.469 hours remaining, 3750.339844 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: 44560000 1858.9761 10329.7739 6928.3701 83.8980 -67626.0808 -630.1129 0.0000 0.0000 21904.6637 -27150.5120 309.5459 -49055.1757 -26979.4847 310.7154 207.1144 185.6021 311181.1521 5.9851 5.6080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44560000 PRESSURE: 44560500 117.145 -245.158 169.797 -245.158 294.523 149.672 169.797 149.672 163.204 GPRESSURE: 44560500 24.0695 -106.052 0.124003 -203.744 520.4 39.4262 64.5496 84.1759 50.9829 PRESSAVG: 44560500 -23.9002 -30.1217 9.39024 -30.1217 -19.1545 8.65065 9.39024 8.65065 6.97053 GPRESSAVG: 44560500 -23.7195 -27.1527 10.6413 -27.5286 -17.4633 8.18302 10.0808 9.06345 5.62791 TIMING: 44560500 CPU: 30454.6, 0.0089278/step Wall: 30454.6, 0.0089278/step, 13.4897 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44560500 1910.7958 10402.8630 6883.8441 88.0237 -67781.6673 -517.0990 0.0000 0.0000 22112.4887 -26900.7509 312.4827 -49013.2397 -26729.9169 310.8259 191.6242 198.4842 311230.6575 -12.0281 -11.8516 LDB: ============= START OF LOAD BALANCING ============== 30456.5 LDB: ============== END OF LOAD BALANCING =============== 30456.5 LDB: =============== DONE WITH MIGRATION ================ 30456.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30456.9 LDB: Largest compute 2511 load 0.037633 is 12.5% of average load 0.301508 LDB: Average compute 0.011367 is 3.8% of average load 0.301508 LDB: TIME 30456.9 LOAD: AVG 0.301508 MAX 0.331242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30456.9 LOAD: AVG 0.301508 MAX 0.331242 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30456.9 LOAD: AVG 0.301508 MAX 0.319495 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30456.9 LDB: =============== DONE WITH MIGRATION ================ 30456.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44561000 -618.697 -336.744 -12.5495 -336.744 -199.081 90.6231 -12.5495 90.6231 2.10856 GPRESSURE: 44561000 -648.439 -198.537 -22.1596 -296.501 -126.011 29.3521 117.364 199.387 -49.2162 PRESSAVG: 44561000 -6.44572 104.369 66.6966 104.369 -6.11831 50.4841 66.6966 50.4841 -26.8893 GPRESSAVG: 44561000 -5.64403 104.653 67.5025 102.36 -4.87486 49.2111 66.6559 51.5397 -28.0269 TIMING: 44561000 CPU: 30459.1, 0.00892393/step Wall: 30459.1, 0.00892393/step, 13.4826 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44561000 1884.9079 10293.4936 6951.1759 84.6876 -67728.9824 -495.2376 0.0000 0.0000 22097.7681 -26912.1870 312.2747 -49009.9551 -26730.5353 311.3715 -271.8900 -274.5554 312532.5017 -13.1511 -12.8486 PRESSURE: 44561500 416.091 -157.625 -304.516 -157.625 241.745 -515.779 -304.516 -515.779 56.4905 GPRESSURE: 44561500 395.308 -256.277 -353.361 -252.512 122.061 -395.416 -312.288 -492.485 225.101 PRESSAVG: 44561500 44.8452 -63.9631 2.95121 -63.9631 -1.90532 -2.67283 2.95121 -2.67283 8.8761 GPRESSAVG: 44561500 44.1889 -62.6697 1.0647 -63.8809 -2.45615 -2.17277 2.44389 -2.35005 9.75494 TIMING: 44561500 CPU: 30463.5, 0.00895103/step Wall: 30463.5, 0.00895103/step, 13.5223 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44561500 1884.8864 10474.4615 6914.3176 102.5845 -67792.2771 -509.6707 0.0000 0.0000 22004.1213 -26921.5765 310.9513 -48925.6978 -26765.5799 311.7114 238.1089 247.4901 311063.8087 17.2720 17.1626 PRESSURE: 44562000 332.58 200.888 4.88013 200.888 458.321 480.914 4.88013 480.914 -232.614 GPRESSURE: 44562000 270.616 -0.702341 -148.257 310.707 536.766 418.167 -47.3292 229.53 -200.244 PRESSAVG: 44562000 -23.0417 -38.0327 -80.1789 -38.0327 76.2402 20.5504 -80.1789 20.5504 4.96559 GPRESSAVG: 44562000 -23.3112 -38.93 -81.2652 -36.6588 77.1893 22.6308 -79.2402 17.8194 3.28954 TIMING: 44562000 CPU: 30468, 0.00890078/step Wall: 30468, 0.00890078/step, 13.4451 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44562000 1808.3306 10309.1373 6880.1335 81.2077 -67867.8382 -481.0977 0.0000 0.0000 21993.0479 -27277.0788 310.7949 -49270.1267 -27103.1017 311.8529 186.0955 202.3790 310003.2482 19.3880 19.0559 LDB: ============= START OF LOAD BALANCING ============== 30470.8 LDB: ============== END OF LOAD BALANCING =============== 30470.8 LDB: =============== DONE WITH MIGRATION ================ 30470.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30471.2 LDB: Largest compute 280 load 0.038961 is 12.9% of average load 0.300993 LDB: Average compute 0.011348 is 3.8% of average load 0.300993 LDB: TIME 30471.2 LOAD: AVG 0.300993 MAX 0.324163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30471.2 LOAD: AVG 0.300993 MAX 0.324163 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30471.2 LOAD: AVG 0.300993 MAX 0.319011 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30471.2 LDB: =============== DONE WITH MIGRATION ================ 30471.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44562500 237.956 81.2074 -175.01 81.2074 -292.393 153.306 -175.01 153.306 -677.093 GPRESSURE: 44562500 251.88 213.748 -292.075 317.475 -270.14 235.26 -117.438 38.4584 -633.62 PRESSAVG: 44562500 -3.64391 33.8232 25.7452 33.8232 14.0387 -9.14874 25.7452 -9.14874 0.70734 GPRESSAVG: 44562500 -4.65048 33.4962 25.0537 34.4956 13.2374 -7.1034 26.1918 -7.85287 -0.385699 TIMING: 44562500 CPU: 30472.5, 0.00894936/step Wall: 30472.5, 0.00894936/step, 13.5173 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44562500 1907.9910 10234.5593 6868.7166 86.0542 -67478.6043 -635.6155 0.0000 0.0000 22071.8418 -26945.0568 311.9083 -49016.8986 -26772.0400 310.5783 -243.8432 -217.2934 312262.5434 3.7007 2.7338 PRESSURE: 44563000 121.482 -445.596 31.9887 -445.596 36.3352 363.523 31.9887 363.523 851.208 GPRESSURE: 44563000 213.567 -204.716 21.7291 -434.415 194.591 372.841 -75.6691 321.007 671.872 PRESSAVG: 44563000 35.6601 -0.425267 -8.12943 -0.425267 -30.8007 -73.3944 -8.12943 -73.3944 22.401 GPRESSAVG: 44563000 36.499 2.1923 -8.09993 -0.837457 -31.0876 -73.9293 -6.80705 -71.6991 19.921 TIMING: 44563000 CPU: 30476.9, 0.00891545/step Wall: 30476.9, 0.00891545/step, 13.4648 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44563000 1817.4143 10354.6725 6904.3504 87.8550 -67487.9785 -716.2984 0.0000 0.0000 21961.3191 -27078.6655 310.3465 -49039.9847 -26902.2233 310.6912 336.3419 360.0101 312269.4791 9.0868 8.4442 PRESSURE: 44563500 474.325 -114.135 255.882 -114.135 -196.867 -216.719 255.882 -216.719 714.433 GPRESSURE: 44563500 493.656 5.54147 215.972 37.2623 36.7656 -170.215 127.268 -39.1725 559.163 PRESSAVG: 44563500 40.722 21.3427 110.963 21.3427 4.70653 -44.4914 110.963 -44.4914 29.4508 GPRESSAVG: 44563500 40.4133 21.3154 110.647 21.039 5.95456 -43.501 110.89 -43.5955 29.2833 TIMING: 44563500 CPU: 30481.4, 0.00893225/step Wall: 30481.4, 0.00893225/step, 13.4889 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44563500 1822.1147 10323.2756 6885.4526 90.3976 -67674.9114 -668.9371 0.0000 0.0000 22107.5949 -27115.0131 312.4136 -49222.6080 -26939.3439 310.9877 330.6306 363.1949 310619.8032 24.9598 25.2171 LDB: ============= START OF LOAD BALANCING ============== 30485.1 LDB: ============== END OF LOAD BALANCING =============== 30485.1 LDB: =============== DONE WITH MIGRATION ================ 30485.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30485.5 LDB: Largest compute 2511 load 0.036657 is 12.2% of average load 0.300640 LDB: Average compute 0.011368 is 3.8% of average load 0.300640 LDB: TIME 30485.5 LOAD: AVG 0.30064 MAX 0.321221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30485.5 LOAD: AVG 0.30064 MAX 0.321221 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30485.5 LOAD: AVG 0.30064 MAX 0.318447 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30485.5 LDB: =============== DONE WITH MIGRATION ================ 30485.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44564000 -141.491 -63.2441 -420.368 -63.2441 359.287 163.526 -420.368 163.526 -202.301 GPRESSURE: 44564000 -145.231 294.537 -370.687 -128.441 254.338 264.921 -451.381 275.399 -63.3181 PRESSAVG: 44564000 -13.3543 10.0072 35.6193 10.0072 16.4654 -48.5979 35.6193 -48.5979 -5.75005 GPRESSAVG: 44564000 -12.8516 11.0535 33.5104 7.87508 16.9142 -47.9246 34.3885 -47.1019 -5.13627 TIMING: 44564000 CPU: 30485.9, 0.0089884/step Wall: 30485.9, 0.0089884/step, 13.5725 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44564000 1877.2747 10326.8449 6900.6394 76.9163 -67923.8048 -513.3270 0.0000 0.0000 21951.5513 -27303.9053 310.2085 -49255.4565 -27128.5704 310.5592 5.1647 15.2632 310021.8966 -0.8796 -0.3579 PRESSURE: 44564500 -357.081 -49.4899 -261.587 -49.4899 -161.587 -349.533 -261.587 -349.533 -208.531 GPRESSURE: 44564500 -333.031 -113.38 -216.612 5.85351 -101.198 -476.802 -125.09 -343.542 -241.564 PRESSAVG: 44564500 -20.4202 -20.8391 65.2237 -20.8391 -11.5807 14.7802 65.2237 14.7802 -19.9499 GPRESSAVG: 44564500 -20.8647 -23.5461 66.0763 -20.8867 -13.628 13.688 65.7088 12.1958 -19.6358 TIMING: 44564500 CPU: 30490.3, 0.00889397/step Wall: 30490.3, 0.00889397/step, 13.4287 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44564500 1892.1869 10435.4591 6850.6859 88.1399 -67839.5618 -508.1721 0.0000 0.0000 21886.2441 -27195.0181 309.2856 -49081.2622 -27023.1650 309.9706 -242.3998 -225.2644 311364.5866 -17.3169 -18.0428 WRITING COORDINATES TO DCD FILE AT STEP 44565000 WRITING COORDINATES TO RESTART FILE AT STEP 44565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44565000 203.766 -151.608 -111.289 -151.608 -1069.48 8.50783 -111.289 8.50783 -402.605 GPRESSURE: 44565000 53.8083 -81.0427 45.6157 -251.077 -944.538 12.4988 -58.8383 107.446 -357.145 PRESSAVG: 44565000 -41.2043 -42.7383 95.1715 -42.7383 30.6528 19.5473 95.1715 19.5473 5.07362 GPRESSAVG: 44565000 -41.4306 -41.1397 96.7402 -40.1997 30.8026 21.3413 91.8872 18.7698 4.80182 TIMING: 44565000 CPU: 30494.8, 0.00892687/step Wall: 30494.8, 0.00892687/step, 13.4771 hours remaining, 3750.339844 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: 44565000 1879.4851 10312.6477 6875.3725 85.2326 -67549.6881 -700.4752 0.0000 0.0000 22135.9253 -26961.5001 312.8139 -49097.4254 -26782.0888 310.0999 -422.7723 -415.9582 312838.7204 -1.8260 -1.9421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44565000 LDB: ============= START OF LOAD BALANCING ============== 30499.4 LDB: ============== END OF LOAD BALANCING =============== 30499.4 LDB: =============== DONE WITH MIGRATION ================ 30499.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30499.8 LDB: Largest compute 2530 load 0.037689 is 12.5% of average load 0.300968 LDB: Average compute 0.011311 is 3.8% of average load 0.300968 LDB: TIME 30499.8 LOAD: AVG 0.300968 MAX 0.328404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30499.8 LOAD: AVG 0.300968 MAX 0.328404 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30499.8 LOAD: AVG 0.300968 MAX 0.318565 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30499.8 LDB: =============== DONE WITH MIGRATION ================ 30499.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44565500 193.466 65.8186 188.058 65.8186 88.2816 3.95172 188.058 3.95172 -1194.75 GPRESSURE: 44565500 160.054 118.756 105.737 249.995 95.6141 0.490458 -60.2997 -173.822 -1011.49 PRESSAVG: 44565500 -6.3836 6.47062 8.91768 6.47062 2.02848 -47.5237 8.91768 -47.5237 -7.1585 GPRESSAVG: 44565500 -6.42882 6.27099 8.05581 6.91918 3.39383 -49.2807 9.36057 -46.5058 -6.5337 TIMING: 44565500 CPU: 30499.3, 0.00897223/step Wall: 30499.3, 0.00897223/step, 13.5443 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44565500 1893.3856 10417.2988 6884.6788 85.3600 -67763.2067 -593.8745 0.0000 0.0000 21943.0842 -27133.2738 310.0888 -49076.3580 -26959.7118 311.1489 -304.3335 -251.9399 312804.6942 -3.8379 -3.1896 PRESSURE: 44566000 -124.696 234.643 160.275 234.643 280.083 -126.974 160.275 -126.974 -223.128 GPRESSURE: 44566000 -102.578 240.531 384.377 225.897 329.759 -272.117 90.1409 -7.78539 -172.675 PRESSAVG: 44566000 -16.3558 10.1942 62.1971 10.1942 23.8523 -46.9478 62.1971 -46.9478 -17.2405 GPRESSAVG: 44566000 -14.7844 8.94758 62.4223 9.77905 24.4573 -46.6694 62.1173 -46.262 -15.9227 TIMING: 44566000 CPU: 30503.7, 0.00889137/step Wall: 30503.7, 0.00889137/step, 13.421 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44566000 1918.2494 10352.7445 6867.1459 82.9533 -67792.2419 -576.7970 0.0000 0.0000 22007.0063 -27140.9395 310.9921 -49147.9458 -26972.6197 311.1649 -22.5803 18.1686 311299.9660 -3.2480 -2.0832 PRESSURE: 44566500 665.202 75.3318 118.262 75.3318 194.583 -571.984 118.262 -571.984 -31.0316 GPRESSURE: 44566500 623.428 165.661 111.093 45.0175 181.387 -487.68 167.298 -527.042 66.7978 PRESSAVG: 44566500 -1.43044 29.5338 46.732 29.5338 29.1567 2.30661 46.732 2.30661 -0.212109 GPRESSAVG: 44566500 -2.58901 31.7508 44.3766 28.411 29.5436 4.51793 47.7891 1.79201 -1.99999 TIMING: 44566500 CPU: 30508.2, 0.00890681/step Wall: 30508.2, 0.00890681/step, 13.4431 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44566500 1897.6903 10228.7089 6963.5515 82.4138 -67610.7870 -562.8305 0.0000 0.0000 21961.0768 -27040.1762 310.3431 -49001.2530 -26874.0984 310.8797 276.2509 290.5374 313107.4840 9.1714 8.3182 LDB: ============= START OF LOAD BALANCING ============== 30513.7 LDB: ============== END OF LOAD BALANCING =============== 30513.7 LDB: =============== DONE WITH MIGRATION ================ 30513.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30514 LDB: Largest compute 280 load 0.037991 is 12.7% of average load 0.299655 LDB: Average compute 0.011309 is 3.8% of average load 0.299655 LDB: TIME 30514 LOAD: AVG 0.299655 MAX 0.323886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30514 LOAD: AVG 0.299655 MAX 0.323886 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30514 LOAD: AVG 0.299655 MAX 0.317529 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30514 LDB: =============== DONE WITH MIGRATION ================ 30514 Info: useSync: 1 useProxySync: 0 PRESSURE: 44567000 381.481 -86.9381 -123.645 -86.9381 128.067 -63.7635 -123.645 -63.7635 196.612 GPRESSURE: 44567000 405.175 91.4448 3.19374 20.5283 38.3913 -4.83063 -108.167 -30.4856 257.477 PRESSAVG: 44567000 -74.3057 10.007 51.7956 10.007 37.8289 46.1216 51.7956 46.1216 7.09942 GPRESSAVG: 44567000 -75.3558 8.00551 52.2441 9.37627 38.0599 46.7413 50.231 47.9158 7.509 TIMING: 44567000 CPU: 30512.6, 0.00890765/step Wall: 30512.6, 0.00890765/step, 13.4431 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44567000 1883.1547 10296.6400 6940.1797 87.9795 -67784.7549 -500.3084 0.0000 0.0000 22041.0742 -27036.0351 311.4735 -49077.1094 -26862.5158 310.4003 235.3865 233.6813 313026.9442 -9.7924 -9.9290 PRESSURE: 44567500 150.677 123.367 71.8408 123.367 263.041 528.475 71.8408 528.475 90.5271 GPRESSURE: 44567500 270.283 133.251 71.7891 50.5593 158.409 694.792 43.6567 547.903 180.681 PRESSAVG: 44567500 68.2597 29.9464 41.9821 29.9464 -5.66807 44.2995 41.9821 44.2995 -0.830673 GPRESSAVG: 44567500 71.5572 29.1034 40.3312 29.0906 -5.32486 43.9066 43.0819 42.8952 -2.82293 TIMING: 44567500 CPU: 30517.1, 0.00895964/step Wall: 30517.1, 0.00895964/step, 13.5203 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44567500 1915.8870 10275.6038 6849.5555 75.5977 -67805.5600 -440.5679 0.0000 0.0000 21952.6059 -27176.8781 310.2234 -49129.4840 -27007.6448 310.7196 168.0817 203.1245 312188.8030 20.5870 21.1365 PRESSURE: 44568000 -679.718 160.433 -103.654 160.433 -351.831 -211.983 -103.654 -211.983 -675.354 GPRESSURE: 44568000 -594.811 105.744 -32.4102 47.4529 -350.594 48.9935 -31.7312 -111.822 -695.298 PRESSAVG: 44568000 39.7615 40.6393 46.9802 40.6393 -47.8772 -9.31156 46.9802 -9.31156 5.00889 GPRESSAVG: 44568000 39.7327 43.1971 48.2953 38.9691 -48.7695 -9.37377 48.943 -8.4136 6.20988 TIMING: 44568000 CPU: 30521.6, 0.00898894/step Wall: 30521.6, 0.00898894/step, 13.5633 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44568000 1835.9956 10268.6161 6888.7966 94.3363 -67470.9815 -636.6439 0.0000 0.0000 22019.7812 -27000.0996 311.1726 -49019.8807 -26827.4379 310.4468 -568.9677 -546.9008 313106.8168 -1.0356 -0.9423 PRESSURE: 44568500 24.6202 153.553 339.43 153.553 81.7179 -131.876 339.43 -131.876 -170.557 GPRESSURE: 44568500 21.1835 148.767 268.758 101.731 257.949 -31.9797 316.215 -126.788 -272.619 PRESSAVG: 44568500 49.1754 -40.873 71.6497 -40.873 -47.948 -8.48283 71.6497 -8.48283 -24.3172 GPRESSAVG: 44568500 48.948 -40.5213 73.9039 -40.9579 -47.6184 -7.31439 68.8236 -7.6583 -23.1604 TIMING: 44568500 CPU: 30526, 0.00888232/step Wall: 30526, 0.00888232/step, 13.4012 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44568500 1806.7968 10214.0563 6878.6675 91.2240 -67501.2389 -580.0052 0.0000 0.0000 21989.0362 -27101.4634 310.7382 -49090.4995 -26924.8490 310.4515 -21.4062 2.1712 312400.2288 -7.6966 -7.2769 LDB: ============= START OF LOAD BALANCING ============== 30528 LDB: ============== END OF LOAD BALANCING =============== 30528 LDB: =============== DONE WITH MIGRATION ================ 30528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30528.3 LDB: Largest compute 116 load 0.040196 is 13.4% of average load 0.299586 LDB: Average compute 0.011337 is 3.8% of average load 0.299586 LDB: TIME 30528.3 LOAD: AVG 0.299586 MAX 0.325336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30528.3 LOAD: AVG 0.299586 MAX 0.325336 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30528.3 LOAD: AVG 0.299586 MAX 0.317528 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30528.3 LDB: =============== DONE WITH MIGRATION ================ 30528.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44569000 -148.241 -24.2271 14.6248 -24.2271 -132.553 -31.7575 14.6248 -31.7575 502.587 GPRESSURE: 44569000 -74.6502 -118.414 -6.94755 -77.6334 -178.013 -40.759 134.43 -65.1659 552.896 PRESSAVG: 44569000 -23.0153 54.6843 92.9309 54.6843 -38.1565 20.4314 92.9309 20.4314 1.59873 GPRESSAVG: 44569000 -21.0109 56.3097 92.297 52.3102 -36.9781 18.5214 93.3225 20.5526 1.78821 TIMING: 44569000 CPU: 30530.5, 0.00889995/step Wall: 30530.5, 0.00889995/step, 13.4266 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44569000 1884.2823 10396.3136 6906.8291 82.7276 -67294.8250 -727.4352 0.0000 0.0000 21788.8347 -26963.2729 307.9090 -48752.1076 -26789.7010 310.2723 73.9308 100.0775 312176.7130 -19.8577 -18.7336 PRESSURE: 44569500 567.769 121.474 -123.195 121.474 475.297 -38.4654 -123.195 -38.4654 -106.599 GPRESSURE: 44569500 532.181 248.298 -19.2815 14.7873 427.139 71.2627 49.5609 130.234 34.1336 PRESSAVG: 44569500 -21.6466 18.8776 51.7981 18.8776 19.4968 -16.3166 51.7981 -16.3166 10.961 GPRESSAVG: 44569500 -20.8007 17.394 54.3881 19.6216 18.9782 -15.7366 51.4216 -16.1618 11.3316 TIMING: 44569500 CPU: 30534.9, 0.00890581/step Wall: 30534.9, 0.00890581/step, 13.4342 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44569500 1912.2724 10147.4534 6859.3160 70.7756 -67980.2409 -388.5412 0.0000 0.0000 21997.6333 -27381.3313 310.8597 -49378.9647 -27211.3709 311.2128 312.1557 331.1515 310869.0149 2.9371 3.1697 WRITING COORDINATES TO DCD FILE AT STEP 44570000 WRITING COORDINATES TO RESTART FILE AT STEP 44570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44570000 1.25551 10.4823 -72.3002 10.4823 -201.742 205.819 -72.3002 205.819 485.515 GPRESSURE: 44570000 104.615 -5.10153 105.914 25.1744 -260.327 322.506 109.366 115.515 466.659 PRESSAVG: 44570000 -7.76541 -72.8391 36.7224 -72.8391 43.8302 -31.1246 36.7224 -31.1246 9.57292 GPRESSAVG: 44570000 -8.11577 -71.5181 37.0211 -74.3981 44.0916 -31.1487 39.7634 -29.4959 9.58698 TIMING: 44570000 CPU: 30539.4, 0.00898341/step Wall: 30539.4, 0.00898341/step, 13.55 hours remaining, 3750.339844 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: 44570000 1885.1044 10241.8573 6902.8707 83.3164 -67700.2611 -587.5181 0.0000 0.0000 21681.1961 -27493.4343 306.3879 -49174.6304 -27321.6160 308.9192 95.0097 103.6488 311507.5087 15.2126 15.1876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44570000 LDB: ============= START OF LOAD BALANCING ============== 30542.3 LDB: ============== END OF LOAD BALANCING =============== 30542.3 LDB: =============== DONE WITH MIGRATION ================ 30542.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30542.6 LDB: Largest compute 2511 load 0.037767 is 12.5% of average load 0.301843 LDB: Average compute 0.011357 is 3.8% of average load 0.301843 LDB: TIME 30542.6 LOAD: AVG 0.301843 MAX 0.324614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30542.6 LOAD: AVG 0.301843 MAX 0.324614 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30542.6 LOAD: AVG 0.301843 MAX 0.319607 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30542.6 LDB: =============== DONE WITH MIGRATION ================ 30542.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44570500 138.153 -81.0812 9.69526 -81.0812 -191.174 134.087 9.69526 134.087 -107.436 GPRESSURE: 44570500 62.973 -71.9483 24.5379 148.952 -174.874 156.324 95.5234 118.705 1.56137 PRESSAVG: 44570500 43.7102 -61.1304 53.6301 -61.1304 -42.8778 -70.3363 53.6301 -70.3363 -4.81509 GPRESSAVG: 44570500 43.2208 -61.2948 54.4351 -60.9735 -42.4128 -69.7299 52.7013 -70.208 -4.83992 TIMING: 44570500 CPU: 30543.9, 0.00896461/step Wall: 30543.9, 0.00896461/step, 13.5204 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44570500 1852.6942 10299.6663 6897.0882 82.7687 -68271.3867 -326.0545 0.0000 0.0000 21935.3661 -27529.8575 309.9797 -49465.2237 -27359.4204 309.0474 -53.4859 -36.7800 311832.6376 -1.3276 -1.3440 PRESSURE: 44571000 113.245 67.1627 108.221 67.1627 -118.367 371.667 108.221 371.667 380.232 GPRESSURE: 44571000 24.2865 -162.363 159.215 168.964 136.253 346.935 242.531 372.134 317.006 PRESSAVG: 44571000 45.3948 -7.45717 102.985 -7.45717 -85.4494 30.6533 102.985 30.6533 30.4881 GPRESSAVG: 44571000 46.6439 -5.07749 102.358 -7.92014 -86.5768 30.9253 103.03 29.7184 29.3124 TIMING: 44571000 CPU: 30548.4, 0.0088854/step Wall: 30548.4, 0.0088854/step, 13.3997 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44571000 1847.9690 10276.6508 6839.2924 78.9741 -67927.4873 -397.0579 0.0000 0.0000 21889.7865 -27391.8723 309.3356 -49281.6588 -27221.7808 308.4806 125.0368 159.1818 311680.5345 -3.1888 -3.5402 PRESSURE: 44571500 -311.059 -166.594 -149.586 -166.594 137.888 95.0556 -149.586 95.0556 -586.58 GPRESSURE: 44571500 -198.352 -280.177 -201.799 -233.61 40.007 204.806 0.0289994 37.7874 -550.738 PRESSAVG: 44571500 -29.1681 -43.7535 15.9941 -43.7535 54.2107 9.2022 15.9941 9.2022 34.0108 GPRESSAVG: 44571500 -30.8165 -42.5572 15.2754 -45.5306 54.3767 10.1913 16.1901 10.6662 34.2978 TIMING: 44571500 CPU: 30552.8, 0.00890068/step Wall: 30552.8, 0.00890067/step, 13.4215 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44571500 1834.5356 10375.1893 6875.3383 96.8098 -67878.0824 -703.0740 0.0000 0.0000 22181.7816 -27217.5018 313.4620 -49399.2834 -27040.3284 309.2531 -253.2505 -236.3608 310984.8830 19.6845 19.2860 LDB: ============= START OF LOAD BALANCING ============== 30556.5 LDB: ============== END OF LOAD BALANCING =============== 30556.5 LDB: =============== DONE WITH MIGRATION ================ 30556.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30556.9 LDB: Largest compute 280 load 0.040715 is 13.5% of average load 0.301006 LDB: Average compute 0.011350 is 3.8% of average load 0.301006 LDB: TIME 30556.9 LOAD: AVG 0.301006 MAX 0.326864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30556.9 LOAD: AVG 0.301006 MAX 0.326864 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30556.9 LOAD: AVG 0.301006 MAX 0.318861 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30556.9 LDB: =============== DONE WITH MIGRATION ================ 30556.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44572000 -355.047 -199.474 204.941 -199.474 -523.223 -338.373 204.941 -338.373 284.634 GPRESSURE: 44572000 -518.422 -30.0252 291.546 -464.665 -357.334 -303.033 248.992 -353.134 309.041 PRESSAVG: 44572000 -21.9212 -80.1562 20.3438 -80.1562 39.8571 13.9613 20.3438 13.9613 4.99641 GPRESSAVG: 44572000 -21.9261 -78.8568 19.1431 -79.3739 40.1171 14.5119 20.5961 13.0717 5.99333 TIMING: 44572000 CPU: 30557.3, 0.00893457/step Wall: 30557.3, 0.00893457/step, 13.4713 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44572000 1929.6737 10390.2306 6865.7518 71.8574 -67506.7175 -722.7717 0.0000 0.0000 21917.2954 -27054.6804 309.7244 -48971.9758 -26884.1589 310.6051 -197.8787 -188.9053 311107.9401 7.6441 8.0614 PRESSURE: 44572500 18.2692 -99.6388 176.664 -99.6388 436.852 245.514 176.664 245.514 79.6055 GPRESSURE: 44572500 -148.012 -25.5081 268.592 76.728 608.86 241.049 -20.0414 307.242 95.6473 PRESSAVG: 44572500 -3.15337 -48.3965 61.8427 -48.3965 32.1065 -32.9553 61.8427 -32.9553 11.4231 GPRESSAVG: 44572500 -5.49536 -48.8248 60.1352 -47.3678 31.4201 -33.8294 60.6176 -34.4552 9.58095 TIMING: 44572500 CPU: 30561.8, 0.00900744/step Wall: 30561.8, 0.00900744/step, 13.58 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44572500 1839.9661 10339.0833 6913.5672 71.8339 -67664.8653 -712.9961 0.0000 0.0000 21814.2145 -27399.1964 308.2677 -49213.4108 -27223.7120 310.2531 178.2424 185.4983 310513.4901 13.4587 11.8352 PRESSURE: 44573000 -449.379 -170.948 -297.65 -170.948 362.477 -136.918 -297.65 -136.918 264.566 GPRESSURE: 44573000 -331.985 68.3482 -326.632 -201.936 241.534 -59.3909 -326.306 21.1906 374.195 PRESSAVG: 44573000 -11.0703 -30.7933 16.0013 -30.7933 -72.1037 -20.9639 16.0013 -20.9639 -2.39056 GPRESSAVG: 44573000 -11.1727 -30.2133 15.3188 -29.2747 -73.4299 -22.7526 15.4756 -21.6396 -1.26885 TIMING: 44573000 CPU: 30566.3, 0.00903688/step Wall: 30566.3, 0.00903688/step, 13.6231 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44573000 1865.1557 10309.7378 6900.0967 86.8324 -67479.0970 -790.9371 0.0000 0.0000 21910.2237 -27197.9878 309.6244 -49108.2115 -27014.6439 309.3375 59.2212 94.5815 311289.0121 -28.5215 -28.6238 LDB: ============= START OF LOAD BALANCING ============== 30571 LDB: ============== END OF LOAD BALANCING =============== 30571 LDB: =============== DONE WITH MIGRATION ================ 30571 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30571.3 LDB: Largest compute 116 load 0.035910 is 11.9% of average load 0.301114 LDB: Average compute 0.011375 is 3.8% of average load 0.301114 LDB: TIME 30571.3 LOAD: AVG 0.301114 MAX 0.332035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30571.3 LOAD: AVG 0.301114 MAX 0.332035 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30571.3 LOAD: AVG 0.301114 MAX 0.319071 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30571.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 30571.4 PRESSURE: 44573500 -23.8707 -99.7336 77.9745 -99.7336 -38.6569 -280.716 77.9745 -280.716 -397.321 GPRESSURE: 44573500 6.111 -167.4 12.2709 -111.993 7.96019 -171.571 112.959 -198.395 -437.33 PRESSAVG: 44573500 -17.0111 -4.15676 43.8738 -4.15676 27.904 -29.3622 43.8738 -29.3622 18.086 GPRESSAVG: 44573500 -17.1298 -6.78503 43.6691 -6.14267 27.4451 -29.9437 46.5669 -29.5188 17.5264 TIMING: 44573500 CPU: 30570.8, 0.00909586/step Wall: 30570.8, 0.00909586/step, 13.7107 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44573500 1835.7192 10433.3650 6914.1114 87.7768 -67638.8614 -687.7776 0.0000 0.0000 21994.7903 -27060.8762 310.8195 -49055.6665 -26898.0269 310.8378 -153.2830 -141.0862 311533.8959 9.6596 9.2806 PRESSURE: 44574000 -695.976 480.605 -233.898 480.605 -360.066 -232.217 -233.898 -232.217 18.8692 GPRESSURE: 44574000 -510.012 299.613 -308.031 404.526 -507.097 -292.557 -335.072 -496.579 74.1589 PRESSAVG: 44574000 16.1588 -28.805 -0.977556 -28.805 78.2947 -21.0247 -0.977556 -21.0247 24.3152 GPRESSAVG: 44574000 17.1504 -28.2072 1.49263 -29.2217 77.1545 -20.6812 -3.66822 -21.7986 26.295 TIMING: 44574000 CPU: 30575.3, 0.00889169/step Wall: 30575.3, 0.00889169/step, 13.4018 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44574000 1836.2414 10471.0508 6942.8150 82.3784 -67381.6247 -745.4613 0.0000 0.0000 22089.6168 -26704.9837 312.1595 -48794.6005 -26531.0215 311.8028 -345.7241 -314.3169 312104.1215 39.5896 40.1999 PRESSURE: 44574500 -302.908 -295.242 370.001 -295.242 92.9003 158.745 370.001 158.745 226.529 GPRESSURE: 44574500 -349.017 -77.7958 378.011 -369.79 148.894 129.193 112.129 -72.8425 264.273 PRESSAVG: 44574500 42.2131 8.32833 -60.1383 8.32833 -35.1592 -79.8232 -60.1383 -79.8232 22.0525 GPRESSAVG: 44574500 41.6501 7.40165 -58.9602 8.62288 -32.1447 -80.9314 -61.3943 -79.5607 24.0482 TIMING: 44574500 CPU: 30579.7, 0.00889567/step Wall: 30579.7, 0.00889567/step, 13.4065 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44574500 1883.4907 10257.0368 6950.3340 76.4510 -67423.2807 -653.7572 0.0000 0.0000 22245.9202 -26663.8051 314.3683 -48909.7254 -26480.9572 312.6529 5.5070 21.3831 310678.5227 9.7021 11.1845 LDB: ============= START OF LOAD BALANCING ============== 30585.2 LDB: ============== END OF LOAD BALANCING =============== 30585.2 LDB: =============== DONE WITH MIGRATION ================ 30585.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30585.6 LDB: Largest compute 280 load 0.039161 is 13.0% of average load 0.301423 LDB: Average compute 0.011341 is 3.8% of average load 0.301423 LDB: TIME 30585.6 LOAD: AVG 0.301423 MAX 0.331429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30585.6 LOAD: AVG 0.301423 MAX 0.331429 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30585.6 LOAD: AVG 0.301423 MAX 0.319287 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30585.6 LDB: =============== DONE WITH MIGRATION ================ 30585.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44575000 WRITING COORDINATES TO RESTART FILE AT STEP 44575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44575000 -107.18 261.608 56.0548 261.608 -386.071 87.86 56.0548 87.86 -566.02 GPRESSURE: 44575000 -23.7506 308.908 75.1133 240.19 -313.706 163.179 147.585 8.38744 -588.851 PRESSAVG: 44575000 -39.1688 0.283122 84.6719 0.283122 12.6832 9.38192 84.6719 9.38192 -16.7155 GPRESSAVG: 44575000 -36.9434 2.13382 85.0473 0.328179 13.8551 10.1855 85.2701 9.60918 -16.2991 TIMING: 44575000 CPU: 30584.2, 0.00890312/step Wall: 30584.2, 0.00890312/step, 13.4165 hours remaining, 3750.339844 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: 44575000 1896.4009 10342.8241 6893.9358 97.8063 -67605.3210 -648.5805 0.0000 0.0000 22034.7094 -26988.2248 311.3836 -49022.9343 -26812.3529 311.9250 -353.0901 -308.7692 312469.3046 -14.4004 -13.1291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44575000 PRESSURE: 44575500 -279.902 250.777 7.74026 250.777 186.639 -156.713 7.74026 -156.713 -637.243 GPRESSURE: 44575500 -110.323 204.983 -88.0646 196.541 -4.80241 -163.423 -119.951 -34.7894 -575.4 PRESSAVG: 44575500 -5.07064 -9.99756 -42.1764 -9.99756 -27.2872 -66.8456 -42.1764 -66.8456 -14.1449 GPRESSAVG: 44575500 -6.3084 -11.1333 -43.3537 -8.096 -27.3116 -68.3361 -42.199 -69.0329 -11.9436 TIMING: 44575500 CPU: 30588.6, 0.00889178/step Wall: 30588.6, 0.00889178/step, 13.3982 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44575500 1891.3129 10222.2093 6920.4984 87.1558 -67709.0001 -511.5340 0.0000 0.0000 21915.8691 -27183.4886 309.7042 -49099.3577 -27002.1412 310.3735 -243.5019 -230.1752 312034.7285 -15.5009 -15.1879 PRESSURE: 44576000 -276.851 -286.836 -583.841 -286.836 -560.38 -575.132 -583.841 -575.132 -330.874 GPRESSURE: 44576000 -231.119 -258.471 -369.674 -329.392 -562.398 -454.866 -564.772 -553.612 -351.036 PRESSAVG: 44576000 -16.7037 -36.7237 -47.6876 -36.7237 12.2521 -48.0904 -47.6876 -48.0904 15.646 GPRESSAVG: 44576000 -18.2002 -35.26 -48.8554 -34.9227 11.7943 -46.3543 -44.6354 -47.5832 14.4367 TIMING: 44576000 CPU: 30593.1, 0.00896302/step Wall: 30593.1, 0.00896302/step, 13.5043 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44576000 1887.4253 10373.5115 6988.4534 91.3980 -67681.1584 -639.6851 0.0000 0.0000 21926.0274 -27054.0280 309.8478 -48980.0553 -26889.1169 309.8686 -389.3680 -381.5178 311579.9031 3.7314 2.6769 PRESSURE: 44576500 -334.973 157.376 108.813 157.376 -53.6649 -153.508 108.813 -153.508 -862.85 GPRESSURE: 44576500 -347.168 83.6456 -14.6138 109.099 -91.672 -114.097 27.4088 -81.1249 -783.569 PRESSAVG: 44576500 29.9183 -32.5781 -10.7867 -32.5781 -15.8946 -14.4368 -10.7867 -14.4368 -12.9557 GPRESSAVG: 44576500 30.3646 -31.6854 -9.14007 -30.9639 -14.1587 -13.2134 -13.3788 -14.3313 -14.6759 TIMING: 44576500 CPU: 30597.6, 0.00892982/step Wall: 30597.6, 0.00892982/step, 13.453 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44576500 1904.6216 10320.4255 6935.2154 81.5589 -67426.1650 -861.0269 0.0000 0.0000 22065.1191 -26980.2514 311.8133 -49045.3705 -26801.0433 310.6727 -417.1629 -407.4699 310882.0689 0.3560 0.5100 LDB: ============= START OF LOAD BALANCING ============== 30599.5 LDB: ============== END OF LOAD BALANCING =============== 30599.5 LDB: =============== DONE WITH MIGRATION ================ 30599.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30599.9 LDB: Largest compute 280 load 0.037221 is 12.4% of average load 0.300778 LDB: Average compute 0.011372 is 3.8% of average load 0.300778 LDB: TIME 30599.9 LOAD: AVG 0.300778 MAX 0.327313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30599.9 LOAD: AVG 0.300778 MAX 0.327313 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30599.9 LOAD: AVG 0.300778 MAX 0.318076 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30599.9 LDB: =============== DONE WITH MIGRATION ================ 30599.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44577000 441.944 -272.707 207.656 -272.707 -502.257 -261.286 207.656 -261.286 -187.15 GPRESSURE: 44577000 366.201 -365.964 221.432 -210.309 -476.544 -143.344 155.73 -337.669 -118.724 PRESSAVG: 44577000 73.6953 -58.9707 24.6432 -58.9707 -69.5397 -6.96982 24.6432 -6.96982 11.3126 GPRESSAVG: 44577000 73.536 -59.5976 26.7719 -56.0378 -69.6774 -5.87818 26.341 -9.2783 13.1723 TIMING: 44577000 CPU: 30602, 0.00893893/step Wall: 30602, 0.00893894/step, 13.4655 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44577000 1866.8963 10316.9090 6952.2052 75.3189 -67586.4839 -597.3478 0.0000 0.0000 22084.6621 -26887.8402 312.0895 -48972.5023 -26717.4514 311.4295 -82.4874 -76.3556 311554.1812 5.1560 5.6769 PRESSURE: 44577500 -135.426 -195.662 -229.477 -195.662 -510.919 -181.653 -229.477 -181.653 39.2038 GPRESSURE: 44577500 -137.198 -102.061 -167.394 -24.3531 -438.359 -195.685 -347.804 -113.235 28.5302 PRESSAVG: 44577500 -25.4835 -52.8357 -48.3149 -52.8357 -24.6514 -25.8127 -48.3149 -25.8127 -26.2529 GPRESSAVG: 44577500 -24.2287 -54.3103 -47.0387 -53.2514 -23.5381 -24.563 -49.4255 -27.3446 -28.1886 TIMING: 44577500 CPU: 30606.5, 0.0088931/step Wall: 30606.5, 0.0088931/step, 13.3952 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44577500 1843.8001 10311.2217 6919.0451 85.0373 -67255.4919 -896.6616 0.0000 0.0000 21794.9354 -27198.1139 307.9952 -48993.0492 -27027.0322 310.6895 -202.3805 -182.3422 312175.9709 -25.4626 -25.3185 PRESSURE: 44578000 106.617 -379.589 -126.106 -379.589 -94.239 -13.302 -126.106 -13.302 -532.518 GPRESSURE: 44578000 120.434 -592.148 -335.836 -82.5002 -52.5972 129.346 -119.681 93.4616 -524.366 PRESSAVG: 44578000 29.4818 -30.3931 -21.5142 -30.3931 54.4444 -65.8473 -21.5142 -65.8473 -7.98443 GPRESSAVG: 44578000 28.7058 -30.8054 -23.4729 -30.9368 54.5968 -66.2149 -19.541 -66.8099 -6.94272 TIMING: 44578000 CPU: 30611, 0.00894842/step Wall: 30611, 0.00894842/step, 13.4773 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44578000 1930.3517 10439.2894 6883.5188 81.5431 -67462.3523 -797.2624 0.0000 0.0000 21796.1626 -27128.7491 308.0126 -48924.9117 -26961.6552 311.1095 -173.3801 -152.1766 311765.3321 25.3139 25.4533 LDB: ============= START OF LOAD BALANCING ============== 30613.8 LDB: ============== END OF LOAD BALANCING =============== 30613.8 LDB: =============== DONE WITH MIGRATION ================ 30613.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30614.2 LDB: Largest compute 2548 load 0.038629 is 12.8% of average load 0.301654 LDB: Average compute 0.011326 is 3.8% of average load 0.301654 LDB: TIME 30614.2 LOAD: AVG 0.301654 MAX 0.328684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30614.2 LOAD: AVG 0.301654 MAX 0.328684 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30614.2 LOAD: AVG 0.301654 MAX 0.319521 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30614.2 LDB: =============== DONE WITH MIGRATION ================ 30614.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44578500 -239.244 7.17897 112.993 7.17897 -435.927 33.726 112.993 33.726 -783.651 GPRESSURE: 44578500 -401.608 -40.7928 89.5802 80.1512 -302.554 270.951 -26.0747 -206.712 -749.181 PRESSAVG: 44578500 -10.0809 -48.3655 -19.1476 -48.3655 32.9076 -1.66954 -19.1476 -1.66954 -24.7367 GPRESSAVG: 44578500 -10.5504 -48.4993 -18.8903 -47.0254 35.6291 -2.57213 -17.9493 -3.1363 -24.1208 TIMING: 44578500 CPU: 30615.5, 0.00902135/step Wall: 30615.5, 0.00902135/step, 13.5859 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44578500 1908.2963 10250.4212 6885.7848 85.8424 -67365.8044 -946.8846 0.0000 0.0000 21768.9284 -27413.4160 307.6277 -49182.3444 -27239.1673 309.3853 -486.2741 -484.4475 312078.6537 -0.6367 0.3193 PRESSURE: 44579000 256.652 -188.2 286.776 -188.2 208.68 -264.793 286.776 -264.793 -319.714 GPRESSURE: 44579000 417.954 -354.118 124.467 -80.2522 -16.9532 -96.3124 220.758 -188.721 -157.278 PRESSAVG: 44579000 15.1541 41.7983 4.901 41.7983 -37.6505 -35.7074 4.901 -35.7074 9.14552 GPRESSAVG: 44579000 17.2286 42.7383 3.80416 41.2451 -38.8046 -35.7887 6.09012 -35.8097 8.22868 TIMING: 44579000 CPU: 30620, 0.00896927/step Wall: 30620, 0.00896927/step, 13.5062 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44579000 1877.7951 10347.0329 6913.6446 83.1970 -67561.2207 -666.8000 0.0000 0.0000 21737.1407 -27269.2105 307.1785 -49006.3512 -27102.4718 308.3633 48.5391 81.2412 309973.7738 -4.4503 -4.4491 PRESSURE: 44579500 153.615 13.0024 -115.391 13.0024 -267.856 188.58 -115.391 188.58 402.539 GPRESSURE: 44579500 81.6811 -88.0296 -82.8658 -85.9932 -205.308 352.689 -103.961 78.497 476.33 PRESSAVG: 44579500 62.3355 9.07017 15.6731 9.07017 -54.3506 26.2718 15.6731 26.2718 28.7971 GPRESSAVG: 44579500 61.7758 9.85861 16.6425 9.4167 -52.9091 25.5501 17.1817 28.9047 28.8994 TIMING: 44579500 CPU: 30624.4, 0.00894752/step Wall: 30624.4, 0.00894752/step, 13.4722 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44579500 1877.1924 10343.8808 6941.4627 81.9189 -67969.2636 -518.7084 0.0000 0.0000 21900.1536 -27343.3637 309.4821 -49243.5173 -27169.3193 309.6388 96.0997 117.5677 309545.0039 12.2607 12.5887 LDB: ============= START OF LOAD BALANCING ============== 30628.2 LDB: ============== END OF LOAD BALANCING =============== 30628.2 LDB: =============== DONE WITH MIGRATION ================ 30628.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30628.6 LDB: Largest compute 280 load 0.037404 is 12.4% of average load 0.302235 LDB: Average compute 0.011376 is 3.8% of average load 0.302235 LDB: TIME 30628.6 LOAD: AVG 0.302235 MAX 0.331413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30628.6 LOAD: AVG 0.302235 MAX 0.331413 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30628.6 LOAD: AVG 0.302235 MAX 0.32017 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30628.6 LDB: =============== DONE WITH MIGRATION ================ 30628.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44580000 WRITING COORDINATES TO RESTART FILE AT STEP 44580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44580000 -461.885 152.185 59.6916 152.185 426.705 145.808 59.6916 145.808 202.813 GPRESSURE: 44580000 -405.65 -108.985 236.568 205.132 322.866 121.577 164.739 -163.586 228.618 PRESSAVG: 44580000 62.9795 -17.8894 -20.2041 -17.8894 -7.57173 -47.5101 -20.2041 -47.5101 11.4165 GPRESSAVG: 44580000 60.1311 -22.0165 -19.888 -16.3343 -8.50532 -47.9912 -19.8581 -48.5543 12.1652 TIMING: 44580000 CPU: 30629.1, 0.00928467/step Wall: 30629.1, 0.00928467/step, 13.9786 hours remaining, 3750.339844 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: 44580000 1824.9952 10322.5840 6911.3285 84.1836 -67812.3270 -530.3007 0.0000 0.0000 21917.8917 -27281.6446 309.7328 -49199.5364 -27112.5829 310.2218 55.8779 48.6113 310654.0351 22.2747 21.2637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44580000 PRESSURE: 44580500 -7.94657 -275.698 37.2591 -275.698 380.534 -115.686 37.2591 -115.686 450.557 GPRESSURE: 44580500 -51.7493 -327.368 128.25 -203.419 369.074 -197.199 -71.937 -247.858 523.157 PRESSAVG: 44580500 -19.3294 -51.7802 -11.8873 -51.7802 -24.1363 -49.2813 -11.8873 -49.2813 3.69863 GPRESSAVG: 44580500 -18.9839 -49.946 -12.9879 -51.2738 -25.9815 -49.4242 -10.4922 -48.9057 1.2277 TIMING: 44580500 CPU: 30633.7, 0.00926627/step Wall: 30633.7, 0.00926627/step, 13.9496 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44580500 1847.3883 10397.1180 6875.5570 70.1324 -67596.6387 -664.3159 0.0000 0.0000 21857.1961 -27213.5629 308.8751 -49070.7590 -27047.4559 310.2236 274.3814 280.1609 310728.9581 -13.2557 -14.5792 PRESSURE: 44581000 -183.478 176.247 149.025 176.247 206.827 26.6645 149.025 26.6645 -263.335 GPRESSURE: 44581000 -201.483 258.253 213.976 68.2472 171.753 -11.7858 272.96 24.4072 -196.219 PRESSAVG: 44581000 -47.7897 21.8358 0.900129 21.8358 34.1159 -17.1645 0.90013 -17.1645 -20.6814 GPRESSAVG: 44581000 -46.9024 22.0861 0.57073 22.6948 31.5478 -18.7626 0.0775649 -14.5802 -19.3985 TIMING: 44581000 CPU: 30638.2, 0.00900323/step Wall: 30638.2, 0.00900323/step, 13.5524 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44581000 1867.3241 10327.6354 6863.1501 69.6575 -67895.3212 -590.4001 0.0000 0.0000 22215.5413 -27142.4130 313.9390 -49357.9543 -26970.1177 309.9883 -79.9953 -75.3162 309757.1959 -11.4517 -11.5843 LDB: ============= START OF LOAD BALANCING ============== 30642.9 LDB: ============== END OF LOAD BALANCING =============== 30642.9 LDB: =============== DONE WITH MIGRATION ================ 30642.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30643.2 LDB: Largest compute 280 load 0.036754 is 12.2% of average load 0.300995 LDB: Average compute 0.011330 is 3.8% of average load 0.300995 LDB: TIME 30643.2 LOAD: AVG 0.300995 MAX 0.325361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30643.2 LOAD: AVG 0.300995 MAX 0.325361 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30643.2 LOAD: AVG 0.300995 MAX 0.318855 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30643.2 LDB: =============== DONE WITH MIGRATION ================ 30643.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44581500 -49.9451 81.6912 386.078 81.6912 571.175 -158.961 386.078 -158.961 -461.587 GPRESSURE: 44581500 -114.952 50.8517 260.124 189.003 328.393 -147.553 365.693 113.555 -87.0003 PRESSAVG: 44581500 -1.00126 32.6353 -52.6102 32.6353 56.3674 -36.9984 -52.6102 -36.9984 -18.6789 GPRESSAVG: 44581500 -2.22248 32.9989 -53.1893 31.8822 57.0553 -37.9536 -52.355 -37.3292 -17.7465 TIMING: 44581500 CPU: 30642.7, 0.00900711/step Wall: 30642.7, 0.00900711/step, 13.5569 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44581500 1847.8196 10322.9737 6885.8394 83.4831 -67678.7062 -571.0342 0.0000 0.0000 22014.1724 -27095.4522 311.0934 -49109.6245 -26923.4164 310.5550 19.8808 42.1470 312288.2759 12.2291 12.3621 PRESSURE: 44582000 -126.151 -421.787 -205.358 -421.787 296.728 -117.159 -205.358 -117.159 -106.188 GPRESSURE: 44582000 -33.7518 -411.11 -26.1225 -72.1992 214.398 -167.581 -164.747 82.7187 -15.3436 PRESSAVG: 44582000 16.669 43.5659 -29.9408 43.5659 -49.7412 -17.2881 -29.9408 -17.2881 -0.0660387 GPRESSAVG: 44582000 17.5274 42.9971 -29.9796 44.0943 -49.8253 -17.5965 -31.2776 -17.543 1.53921 TIMING: 44582000 CPU: 30647.2, 0.00890724/step Wall: 30647.2, 0.00890724/step, 13.4054 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44582000 1854.4326 10279.4423 6903.7882 79.3703 -68016.0689 -425.6102 0.0000 0.0000 22013.7699 -27310.8757 311.0877 -49324.6456 -27137.2502 309.5708 21.4629 55.1007 312002.8011 -11.0461 -10.2529 PRESSURE: 44582500 96.3387 248.955 -100.522 248.955 -300.87 230.054 -100.522 230.054 -963.367 GPRESSURE: 44582500 130.794 162.822 -82.9127 53.1742 -416.269 141.92 -167.345 214.928 -860.303 PRESSAVG: 44582500 -22.4404 58.1037 48.8854 58.1037 53.3632 18.5035 48.8854 18.5035 -2.84818 GPRESSAVG: 44582500 -23.4461 58.5 47.3359 53.7641 52.8533 16.1656 50.2524 18.2123 -3.71225 TIMING: 44582500 CPU: 30651.6, 0.00893238/step Wall: 30651.6, 0.00893238/step, 13.442 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44582500 1910.7243 10413.7878 6910.5487 90.0650 -67700.9317 -769.5520 0.0000 0.0000 22186.6183 -26958.7396 313.5303 -49145.3579 -26779.8514 310.1549 -389.2993 -381.9259 312267.0431 9.3582 8.5650 LDB: ============= START OF LOAD BALANCING ============== 30657.2 LDB: ============== END OF LOAD BALANCING =============== 30657.2 LDB: =============== DONE WITH MIGRATION ================ 30657.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30657.5 LDB: Largest compute 280 load 0.036041 is 12.0% of average load 0.300329 LDB: Average compute 0.011367 is 3.8% of average load 0.300329 LDB: TIME 30657.5 LOAD: AVG 0.300329 MAX 0.324694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30657.5 LOAD: AVG 0.300329 MAX 0.324694 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30657.5 LOAD: AVG 0.300329 MAX 0.318177 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30657.5 LDB: =============== DONE WITH MIGRATION ================ 30657.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44583000 55.2347 121.747 115.047 121.747 -236.395 -265.543 115.047 -265.543 449.615 GPRESSURE: 44583000 95.7306 155.093 -65.7278 198.633 -46.5403 -246.793 85.971 -251.501 249.093 PRESSAVG: 44583000 25.7666 32.0512 30.2403 32.0512 -6.71525 31.2473 30.2403 31.2473 0.747691 GPRESSAVG: 44583000 25.5908 31.6571 30.2069 33.1749 -6.19233 32.1466 29.2817 31.9744 -0.41954 TIMING: 44583000 CPU: 30656.1, 0.00897001/step Wall: 30656.1, 0.00897001/step, 13.4974 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44583000 1869.8650 10394.3851 6831.8978 88.1556 -67794.0617 -601.5686 0.0000 0.0000 22121.5657 -27089.7611 312.6110 -49211.3268 -26916.6393 310.7300 89.4848 99.4277 310620.2640 6.5997 6.3263 PRESSURE: 44583500 -29.8605 -198.962 16.8839 -198.962 -295.35 -155.983 16.8839 -155.983 -281.777 GPRESSURE: 44583500 -5.90134 -118.313 49.2184 -158.768 -251.823 -31.6613 70.5296 -258.336 -303.179 PRESSAVG: 44583500 93.333 -29.3523 -12.5107 -29.3523 -57.2046 -34.4705 -12.5107 -34.4705 14.4141 GPRESSAVG: 44583500 94.7274 -28.1994 -12.4643 -29.6692 -58.8093 -33.9046 -11.1406 -34.0054 14.6906 TIMING: 44583500 CPU: 30660.6, 0.00897171/step Wall: 30660.6, 0.00897171/step, 13.4987 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44583500 1896.6465 10362.3158 6952.5251 88.5209 -67807.0590 -633.5304 0.0000 0.0000 22233.6279 -26906.9533 314.1946 -49140.5811 -26741.0750 310.9027 -202.3292 -186.9677 311860.7162 16.8475 16.8696 PRESSURE: 44584000 -249.669 -35.7676 141.551 -35.7676 -84.6578 -89.8098 141.551 -89.8098 -470.144 GPRESSURE: 44584000 -244.539 -98.1102 -13.8844 137.776 -82.3022 -152.501 251.142 47.161 -440.574 PRESSAVG: 44584000 34.1396 16.3963 13.9265 16.3963 -36.6182 -101.869 13.9265 -101.869 -3.7065 GPRESSAVG: 44584000 32.0167 15.7089 12.2666 15.2531 -34.1153 -103.24 14.7429 -101.359 -2.90427 TIMING: 44584000 CPU: 30665.1, 0.00896333/step Wall: 30665.1, 0.00896333/step, 13.4848 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44584000 1867.9207 10314.3475 6866.0896 94.9034 -67583.9438 -666.2505 0.0000 0.0000 21841.0635 -27265.8696 308.6471 -49106.9331 -27095.3109 311.2620 -268.1570 -255.8049 312730.4919 -2.0617 -1.6676 PRESSURE: 44584500 -16.6822 74.8852 430.952 74.8852 118.52 122.576 430.952 122.576 -2.71068 GPRESSURE: 44584500 224.463 151.782 516.31 -7.73825 113.634 152.407 466.561 114.302 -91.8112 PRESSAVG: 44584500 56.3102 -76.9201 30.9684 -76.9201 16.9743 -91.1322 30.9684 -91.1322 19.1823 GPRESSAVG: 44584500 55.8601 -75.4145 30.7149 -77.0271 16.9148 -89.9685 29.6111 -93.1507 17.8562 TIMING: 44584500 CPU: 30669.6, 0.00897938/step Wall: 30669.6, 0.00897938/step, 13.5077 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44584500 1881.3351 10341.3612 6955.5862 90.9200 -67919.7033 -454.5789 0.0000 0.0000 22014.8961 -27090.1835 311.1036 -49105.0796 -26911.4040 309.3910 33.0424 82.0952 311645.3063 30.8223 30.2104 LDB: ============= START OF LOAD BALANCING ============== 30671.5 LDB: ============== END OF LOAD BALANCING =============== 30671.5 LDB: =============== DONE WITH MIGRATION ================ 30671.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30671.9 LDB: Largest compute 280 load 0.036628 is 12.2% of average load 0.299502 LDB: Average compute 0.011338 is 3.8% of average load 0.299502 LDB: TIME 30671.9 LOAD: AVG 0.299502 MAX 0.3292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30671.9 LOAD: AVG 0.299502 MAX 0.3292 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30671.9 LOAD: AVG 0.299502 MAX 0.315688 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30671.9 LDB: =============== DONE WITH MIGRATION ================ 30671.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44585000 WRITING COORDINATES TO RESTART FILE AT STEP 44585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44585000 93.0609 46.8054 -16.9813 46.8054 588.586 287.552 -16.9813 287.552 -184.349 GPRESSURE: 44585000 136.919 -104.75 -33.2995 89.8671 642.878 319.862 -158.208 54.0795 -125.027 PRESSAVG: 44585000 13.3052 -53.5946 -4.99175 -53.5946 -11.5825 -6.21611 -4.99175 -6.21611 2.15062 GPRESSAVG: 44585000 12.061 -53.3121 -5.33777 -54.5269 -11.3372 -6.78454 -2.91969 -6.9739 1.05886 TIMING: 44585000 CPU: 30674.1, 0.00896832/step Wall: 30674.1, 0.00896832/step, 13.4899 hours remaining, 3750.339844 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: 44585000 1832.9957 10405.3628 6869.4469 86.7349 -67687.7119 -579.5407 0.0000 0.0000 22014.7351 -27057.9772 311.1013 -49072.7124 -26889.6170 310.3665 165.7662 218.2564 313076.5886 1.2911 0.5942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44585000 PRESSURE: 44585500 -154.456 -163.5 -124.419 -163.5 -361.08 493.724 -124.419 493.724 -319.975 GPRESSURE: 44585500 -267.378 -93.7202 -146.468 -85.918 -134.753 401.68 -286.137 440.852 -357.376 PRESSAVG: 44585500 99.3804 -54.5172 25.0221 -54.5172 -64.9628 -62.8072 25.0221 -62.8072 44.2711 GPRESSAVG: 44585500 97.2127 -56.1188 25.9085 -52.4309 -65.3321 -62.9257 24.147 -61.7003 43.0915 TIMING: 44585500 CPU: 30678.6, 0.00896858/step Wall: 30678.6, 0.00896858/step, 13.489 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44585500 1851.0734 10383.5255 6917.2404 83.0439 -67713.1567 -576.2187 0.0000 0.0000 21987.5245 -27066.9677 310.7168 -49054.4922 -26892.1266 309.9042 -278.5037 -253.1690 312414.1307 26.2296 24.9907 PRESSURE: 44586000 328.451 134.455 113.783 134.455 -46.9727 -28.9457 113.783 -28.9457 -23.3482 GPRESSURE: 44586000 241.236 14.9781 156.624 113.557 -4.06231 -225.72 106.654 52.1677 91.8724 PRESSAVG: 44586000 33.5038 -2.56445 47.662 -2.56445 -67.738 -51.5205 47.662 -51.5205 -9.90111 GPRESSAVG: 44586000 32.6779 -3.35441 47.5783 -1.64236 -68.0058 -49.2731 48.3565 -54.0307 -9.06105 TIMING: 44586000 CPU: 30683, 0.00884705/step Wall: 30683, 0.00884705/step, 13.305 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44586000 1836.5712 10444.3031 6936.3595 82.2866 -67608.3146 -607.4874 0.0000 0.0000 22055.5945 -26860.6872 311.6787 -48916.2817 -26691.4047 311.5887 86.0434 109.6820 312723.1409 -14.7118 -14.7963 LDB: ============= START OF LOAD BALANCING ============== 30685.8 LDB: ============== END OF LOAD BALANCING =============== 30685.8 LDB: =============== DONE WITH MIGRATION ================ 30685.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30686.2 LDB: Largest compute 280 load 0.040060 is 13.4% of average load 0.299804 LDB: Average compute 0.011309 is 3.8% of average load 0.299804 LDB: TIME 30686.2 LOAD: AVG 0.299804 MAX 0.331075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30686.2 LOAD: AVG 0.299804 MAX 0.331075 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30686.2 LOAD: AVG 0.299804 MAX 0.31733 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30686.2 LDB: =============== DONE WITH MIGRATION ================ 30686.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44586500 -25.9065 112.79 273.247 112.79 -328.846 -169.883 273.247 -169.883 -638.287 GPRESSURE: 44586500 -104.028 -17.7987 315.178 -105.513 -270.262 -187.612 172.656 -262.275 -604.792 PRESSAVG: 44586500 -13.2869 -33.8548 4.32523 -33.8548 17.402 7.88042 4.32523 7.88042 -0.543647 GPRESSAVG: 44586500 -10.4462 -32.4622 6.15551 -33.17 15.7872 5.46066 4.87393 6.65716 0.413393 TIMING: 44586500 CPU: 30687.4, 0.00887273/step Wall: 30687.4, 0.00887273/step, 13.3424 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44586500 1921.1767 10421.9636 6914.5965 80.5354 -67547.6688 -588.4981 0.0000 0.0000 21826.9200 -26970.9747 308.4472 -48797.8947 -26802.7429 311.5919 -331.0132 -326.3607 313457.0151 1.1905 1.9181 PRESSURE: 44587000 852.596 -10.2886 -310.204 -10.2886 467.522 17.7402 -310.204 17.7402 211.351 GPRESSURE: 44587000 878.055 56.1825 -313.024 -180.164 396.207 -80.8661 -225.531 46.6339 330.824 PRESSAVG: 44587000 65.6294 7.39685 29.778 7.39685 -44.1431 45.9992 29.778 45.9992 10.3771 GPRESSAVG: 44587000 64.8424 6.75261 33.2872 6.33912 -45.684 44.9405 27.9312 46.3188 10.8509 TIMING: 44587000 CPU: 30691.9, 0.00891597/step Wall: 30691.9, 0.00891597/step, 13.4061 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44587000 1844.1947 10321.6722 6966.5592 75.1119 -67820.4959 -513.9244 0.0000 0.0000 22303.4498 -26823.4325 315.1813 -49126.8823 -26650.4385 312.4666 510.4895 535.0287 311249.4551 10.6211 10.0031 PRESSURE: 44587500 405.521 -25.6568 158.159 -25.6568 -649.271 77.5767 158.159 77.5767 -336.679 GPRESSURE: 44587500 339.433 -141.191 331.188 64.0446 -419.62 64.9761 12.3164 86.8766 -403.231 PRESSAVG: 44587500 22.1552 -58.923 55.9821 -58.923 -45.8848 21.595 55.9821 21.595 43.5543 GPRESSAVG: 44587500 21.6132 -59.3408 56.9 -59.3781 -46.2339 23.6293 58.4792 19.8903 42.6491 TIMING: 44587500 CPU: 30696.3, 0.00889025/step Wall: 30696.3, 0.00889025/step, 13.3662 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44587500 1825.1209 10361.5086 6955.0278 89.4740 -67800.7547 -520.0616 0.0000 0.0000 21860.2359 -27229.4491 308.9180 -49089.6850 -27056.5260 310.5608 -193.4763 -161.1393 310639.5513 6.6082 6.0095 LDB: ============= START OF LOAD BALANCING ============== 30700 LDB: ============== END OF LOAD BALANCING =============== 30700 LDB: =============== DONE WITH MIGRATION ================ 30700 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30700.4 LDB: Largest compute 143 load 0.036722 is 12.2% of average load 0.301754 LDB: Average compute 0.011386 is 3.8% of average load 0.301754 LDB: TIME 30700.4 LOAD: AVG 0.301754 MAX 0.332772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30700.4 LOAD: AVG 0.301754 MAX 0.332772 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30700.4 LOAD: AVG 0.301754 MAX 0.318998 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30700.4 LDB: =============== DONE WITH MIGRATION ================ 30700.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44588000 -282.145 329.778 44.3238 329.778 101.951 104.738 44.3238 104.738 -73.7884 GPRESSURE: 44588000 -125.427 263.868 -92.1342 202.871 -7.55108 163.317 4.71574 207.053 -59.0457 PRESSAVG: 44588000 2.33568 -4.0033 -21.7989 -4.0033 25.2247 0.348972 -21.7989 0.348972 13.7783 GPRESSAVG: 44588000 3.39018 -3.23583 -21.3374 -5.34659 24.7084 1.52183 -22.6309 0.248541 12.927 TIMING: 44588000 CPU: 30700.8, 0.00894387/step Wall: 30700.8, 0.00894387/step, 13.4456 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44588000 1859.5447 10303.0932 6874.1449 71.4297 -67436.7643 -697.6949 0.0000 0.0000 21922.0342 -27104.2125 309.7913 -49026.2467 -26930.2565 309.8545 -84.6609 -64.0079 312234.9994 13.7795 13.6752 PRESSURE: 44588500 40.666 187.642 181.027 187.642 277.29 271.871 181.027 271.871 -546.73 GPRESSURE: 44588500 150.755 259.108 214.264 24.7403 303.271 -58.6326 191.285 294.872 -612.31 PRESSAVG: 44588500 17.5694 -22.5362 7.11816 -22.5362 51.3272 27.7335 7.11816 27.7335 9.22883 GPRESSAVG: 44588500 15.4852 -23.242 6.96301 -23.0672 51.1668 26.8399 6.43961 28.4038 10.5517 TIMING: 44588500 CPU: 30705.2, 0.00891439/step Wall: 30705.2, 0.00891439/step, 13.4001 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44588500 1830.6827 10427.0045 6898.6486 87.4945 -67634.8069 -565.2682 0.0000 0.0000 22111.5058 -26844.7391 312.4689 -48956.2449 -26662.4827 310.9804 -76.2580 -52.7614 310688.9189 26.0418 25.7346 PRESSURE: 44589000 -265.686 -236.055 15.5419 -236.055 -116.968 -325.039 15.5419 -325.039 -239.889 GPRESSURE: 44589000 -215.676 -228.272 -67.0587 -210.502 -93.5728 -319.395 -71.6297 -137.772 -260.56 PRESSAVG: 44589000 79.1568 -7.95926 -14.7544 -7.95926 -34.7607 -25.0337 -14.7544 -25.0337 26.3922 GPRESSAVG: 44589000 78.0614 -8.45771 -15.5008 -6.57017 -36.3398 -22.439 -14.929 -24.2482 26.9557 TIMING: 44589000 CPU: 30709.7, 0.00887876/step Wall: 30709.7, 0.00887876/step, 13.3453 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44589000 1840.3742 10338.0683 6887.2482 82.6023 -67435.3883 -856.4355 0.0000 0.0000 22214.2324 -26929.2984 313.9205 -49143.5308 -26754.0322 311.3756 -207.5144 -189.9364 311726.2856 23.5961 22.8924 LDB: ============= START OF LOAD BALANCING ============== 30714.3 LDB: ============== END OF LOAD BALANCING =============== 30714.3 LDB: =============== DONE WITH MIGRATION ================ 30714.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30714.7 LDB: Largest compute 100 load 0.039796 is 13.2% of average load 0.300415 LDB: Average compute 0.011346 is 3.8% of average load 0.300415 LDB: TIME 30714.7 LOAD: AVG 0.300415 MAX 0.328429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30714.7 LOAD: AVG 0.300415 MAX 0.328429 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30714.7 LOAD: AVG 0.300415 MAX 0.318013 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30714.7 LDB: =============== DONE WITH MIGRATION ================ 30714.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44589500 -66.7759 -332.437 -120.712 -332.437 -157.212 192.158 -120.712 192.158 -100.744 GPRESSURE: 44589500 -123.554 -96.312 -106.254 -360.973 -41.1394 200.522 -1.7363 209.89 -68.8465 PRESSAVG: 44589500 16.7271 -12.8001 11.683 -12.8001 -22.4054 -11.002 11.683 -11.002 -18.5853 GPRESSAVG: 44589500 15.1489 -14.8496 11.7817 -10.9352 -24.1397 -10.2837 11.4614 -11.0726 -18.4898 TIMING: 44589500 CPU: 30714.2, 0.0089375/step Wall: 30714.2, 0.0089375/step, 13.4323 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44589500 1858.1993 10400.2445 6934.8117 78.5685 -67648.4852 -661.3575 0.0000 0.0000 21920.9130 -27117.1056 309.7755 -49038.0186 -26947.4163 310.9582 -108.2440 -77.8466 311093.4089 -8.0878 -9.1602 WRITING COORDINATES TO DCD FILE AT STEP 44590000 WRITING COORDINATES TO RESTART FILE AT STEP 44590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44590000 -494.072 63.9126 1.08451 63.9126 -76.1736 -26.8304 1.08451 -26.8304 -283.168 GPRESSURE: 44590000 -484.871 241.935 61.9386 -83.6321 -4.11313 -172.783 143.195 -97.9158 -330.297 PRESSAVG: 44590000 72.2056 -36.0079 -1.70068 -36.0079 -57.4995 -66.9316 -1.70068 -66.9316 -4.45494 GPRESSAVG: 44590000 71.8184 -37.4228 -0.897808 -34.5794 -56.6318 -66.1495 -2.65074 -66.623 -3.99467 TIMING: 44590000 CPU: 30718.6, 0.00887674/step Wall: 30718.6, 0.00887674/step, 13.3398 hours remaining, 3750.339844 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: 44590000 1873.8826 10300.8984 6887.4866 79.6364 -67599.3935 -652.1496 0.0000 0.0000 21963.8226 -27145.8166 310.3819 -49109.6392 -26976.4175 310.6714 -284.4714 -273.0939 311304.8879 3.4171 3.7306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44590000 PRESSURE: 44590500 -24.4372 -266.489 -198.974 -266.489 -646.799 149.933 -198.974 149.933 276.712 GPRESSURE: 44590500 27.0906 -326.435 -105.876 -212.852 -653.363 173.816 -344.806 75.9441 257.163 PRESSAVG: 44590500 6.56799 -53.7341 -17.0899 -53.7341 -42.3515 -38.9234 -17.0899 -38.9234 8.98042 GPRESSAVG: 44590500 5.47589 -52.5764 -17.2105 -55.1 -40.634 -40.2457 -17.5328 -38.3052 5.61404 TIMING: 44590500 CPU: 30723, 0.00886568/step Wall: 30723, 0.00886568/step, 13.3219 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44590500 1892.9940 10303.1454 6883.2160 87.7740 -67692.7777 -644.7931 0.0000 0.0000 21884.0018 -27286.4396 309.2539 -49170.4414 -27106.5732 310.1133 -131.5078 -123.0367 311700.5303 -8.9344 -9.8480 LDB: ============= START OF LOAD BALANCING ============== 30728.5 LDB: ============== END OF LOAD BALANCING =============== 30728.5 LDB: =============== DONE WITH MIGRATION ================ 30728.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30728.9 LDB: Largest compute 116 load 0.036719 is 12.2% of average load 0.300672 LDB: Average compute 0.011347 is 3.8% of average load 0.300672 LDB: TIME 30728.9 LOAD: AVG 0.300672 MAX 0.330045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30728.9 LOAD: AVG 0.300672 MAX 0.330045 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30728.9 LOAD: AVG 0.300672 MAX 0.317873 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30728.9 LDB: =============== DONE WITH MIGRATION ================ 30728.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44591000 -419.757 -316.587 -309.244 -316.587 -226.52 155.895 -309.244 155.895 -247.884 GPRESSURE: 44591000 -245.009 -386.473 -101.807 -209.383 -299.792 409.952 -55.9135 -146.085 -279.296 PRESSAVG: 44591000 -18.0271 -31.63 -16.3494 -31.63 -23.2595 -42.3642 -16.3494 -42.3642 -33.1993 GPRESSAVG: 44591000 -18.1313 -30.8939 -14.9351 -28.7801 -22.5836 -41.8041 -15.4847 -43.6056 -32.7302 TIMING: 44591000 CPU: 30727.5, 0.00895222/step Wall: 30727.5, 0.00895222/step, 13.4507 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44591000 1914.8125 10217.5079 6858.8386 63.9695 -67444.8774 -722.6676 0.0000 0.0000 21811.8288 -27300.5877 308.2340 -49112.4165 -27132.1333 308.8899 -298.0535 -274.6986 311946.1785 -24.8286 -24.4817 PRESSURE: 44591500 -16.6257 112.586 -176.783 112.586 -83.7573 -219.216 -176.783 -219.216 -36.2659 GPRESSURE: 44591500 113.899 26.2971 -181.101 77.3813 59.0546 -163.738 80.4101 -221.14 -228.725 PRESSAVG: 44591500 22.5081 -44.8907 -6.30674 -44.8907 -29.5838 -39.1936 -6.30674 -39.1936 10.8148 GPRESSAVG: 44591500 21.4834 -45.8697 -7.28893 -44.5863 -29.7251 -37.7712 -6.78006 -37.496 11.4917 TIMING: 44591500 CPU: 30731.9, 0.00886782/step Wall: 30731.9, 0.00886782/step, 13.3227 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44591500 1913.6183 10236.4317 6912.5478 95.4258 -67882.3865 -410.3039 0.0000 0.0000 22012.1140 -27122.5530 311.0643 -49134.6669 -26960.5305 309.3836 -45.5496 -18.5905 310204.8686 1.2463 1.0833 PRESSURE: 44592000 -533.314 -147.757 -364.305 -147.757 -1.78356 264.361 -364.305 264.361 75.3305 GPRESSURE: 44592000 -458.939 -185.829 -226.349 -398.526 188.861 261.167 -251.606 201.322 -109.932 PRESSAVG: 44592000 71.5717 -25.222 -10.3571 -25.222 -25.382 33.7228 -10.3571 33.7228 12.5988 GPRESSAVG: 44592000 71.2199 -23.9866 -9.47745 -25.8319 -25.529 35.6928 -11.2349 33.4064 11.5235 TIMING: 44592000 CPU: 30736.4, 0.00888784/step Wall: 30736.4, 0.00888784/step, 13.3515 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44592000 1857.5828 10354.9630 6914.7075 85.1291 -67811.3773 -629.5451 0.0000 0.0000 21954.2506 -27274.2894 310.2466 -49228.5401 -27102.9204 309.8010 -153.2556 -126.6700 310921.0370 19.5962 19.0715 PRESSURE: 44592500 291.437 -162.183 362.853 -162.183 106.589 360.491 362.853 360.491 437.438 GPRESSURE: 44592500 233.257 -191.561 408.325 -100.844 102.688 316.448 239.939 209.626 619.604 PRESSAVG: 44592500 81.4284 -5.62776 37.2924 -5.62776 -58.1331 -2.07576 37.2924 -2.07576 32.8536 GPRESSAVG: 44592500 81.3365 -5.38398 36.635 -6.54161 -57.6305 -2.94178 36.7647 -4.28794 32.7534 TIMING: 44592500 CPU: 30740.8, 0.00887125/step Wall: 30740.8, 0.00887125/step, 13.3254 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44592500 1883.1989 10318.0514 6831.5612 74.6828 -67753.1045 -501.3989 0.0000 0.0000 21925.1152 -27221.8939 309.8349 -49147.0091 -27045.7160 309.8396 278.4879 318.5163 311535.8674 18.7163 18.8198 LDB: ============= START OF LOAD BALANCING ============== 30742.8 LDB: ============== END OF LOAD BALANCING =============== 30742.8 LDB: =============== DONE WITH MIGRATION ================ 30742.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30743.1 LDB: Largest compute 116 load 0.039138 is 13.0% of average load 0.301636 LDB: Average compute 0.011361 is 3.8% of average load 0.301636 LDB: TIME 30743.1 LOAD: AVG 0.301636 MAX 0.320794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30743.1 LOAD: AVG 0.301636 MAX 0.320794 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30743.1 LOAD: AVG 0.301636 MAX 0.319287 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30743.1 LDB: =============== DONE WITH MIGRATION ================ 30743.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44593000 -527.575 143.438 269.974 143.438 85.2681 -244.093 269.974 -244.093 -313.23 GPRESSURE: 44593000 -413.078 179.296 328.964 309.659 84.4623 -119.937 65.5057 -327.879 -386.084 PRESSAVG: 44593000 -15.8371 22.5272 0.435253 22.5272 -23.7184 -10.9686 0.435253 -10.9686 13.9843 GPRESSAVG: 44593000 -14.4745 22.8812 -0.978182 22.0677 -23.8483 -11.0208 1.48757 -10.0692 13.0785 TIMING: 44593000 CPU: 30745.3, 0.00892038/step Wall: 30745.3, 0.00892038/step, 13.3979 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44593000 1833.0930 10447.2763 6877.9672 64.3554 -67629.3200 -587.9375 0.0000 0.0000 22079.3337 -26915.2320 312.0142 -48994.5656 -26745.5221 310.9568 -251.8458 -238.2332 312340.9268 -8.5238 -8.4148 PRESSURE: 44593500 70.6974 178.377 262.9 178.377 -26.661 24.1041 262.9 24.1041 -112.793 GPRESSURE: 44593500 57.1301 440.843 51.6276 222.904 -7.86648 275.908 138.501 -37.6328 -85.9795 PRESSAVG: 44593500 -32.5012 18.3463 26.9359 18.3463 -1.27347 -35.2242 26.9359 -35.2242 12.3433 GPRESSAVG: 44593500 -33.961 18.1637 28.0044 18.8531 -1.18706 -35.4267 26.8559 -37.1161 14.2788 TIMING: 44593500 CPU: 30749.7, 0.00894096/step Wall: 30749.7, 0.00894096/step, 13.4276 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44593500 1921.4811 10348.7315 6850.6668 75.9619 -67633.7702 -566.9808 0.0000 0.0000 21916.3709 -27087.5388 309.7113 -49003.9097 -26916.3418 311.5885 -22.9187 -12.2386 311793.1813 -7.1438 -6.9564 PRESSURE: 44594000 311.353 97.994 71.3064 97.994 627.358 62.0681 71.3064 62.0681 352.425 GPRESSURE: 44594000 445.273 79.6112 -142.465 -2.47415 547.408 -7.87384 94.2498 14.4514 321.734 PRESSAVG: 44594000 31.6299 28.4313 -65.8318 28.4313 18.9546 -15.4041 -65.8318 -15.4041 14.1848 GPRESSAVG: 44594000 33.303 29.2561 -65.3148 26.5505 18.8672 -16.8801 -64.2812 -15.1757 14.9496 TIMING: 44594000 CPU: 30754.2, 0.00895152/step Wall: 30754.2, 0.00895152/step, 13.4422 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44594000 1858.4112 10362.4731 6895.5503 95.1921 -67758.9983 -598.6836 0.0000 0.0000 21919.9000 -27226.1552 309.7612 -49146.0553 -27060.1661 310.6000 430.3786 438.1384 311695.4598 21.5898 22.3733 LDB: ============= START OF LOAD BALANCING ============== 30757.1 LDB: ============== END OF LOAD BALANCING =============== 30757.1 LDB: =============== DONE WITH MIGRATION ================ 30757.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30757.4 LDB: Largest compute 2605 load 0.036311 is 12.0% of average load 0.302048 LDB: Average compute 0.011374 is 3.8% of average load 0.302048 LDB: TIME 30757.4 LOAD: AVG 0.302048 MAX 0.324025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.34 MB LDB: TIME 30757.4 LOAD: AVG 0.302048 MAX 0.324025 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: TIME 30757.4 LOAD: AVG 0.302048 MAX 0.319148 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.34 MB LDB: ============== END OF LOAD BALANCING =============== 30757.4 LDB: =============== DONE WITH MIGRATION ================ 30757.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44594500 498.162 371.702 -242.272 371.702 760.821 -55.1842 -242.272 -55.1842 662.674 GPRESSURE: 44594500 527.649 183.31 -296.138 330.082 780.702 -166.724 -4.58653 6.72198 704.718 PRESSAVG: 44594500 -1.88601 25.5573 -7.70755 25.5573 -66.8078 21.4171 -7.70755 21.4171 -39.4913 GPRESSAVG: 44594500 -0.935096 25.5699 -4.82326 27.2766 -68.0324 20.5344 -8.34063 22.3093 -38.1858 TIMING: 44594500 CPU: 30758.7, 0.00897451/step Wall: 30758.7, 0.00897451/step, 13.4755 hours remaining, 3750.339844 MB of memory in use. ENERGY: 44594500 1879.2391 10311.9103 6805.4159 87.5644 -67713.2577 -486.4801 0.0000 0.0000 21869.7109 -27245.8971 309.0519 -49115.6080 -27074.1787 309.6753 640.5525 671.0229 310028.9064 -36.0617 -35.7178 WRITING COORDINATES TO DCD FILE AT STEP 44595000 WRITING COORDINATES TO RESTART FILE AT STEP 44595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44595000 -103.188 -374.025 -60.4974 -374.025 -214.104 187.043 -60.4974 187.043 469.541 GPRESSURE: 44595000 -171.894 -307.698 114.672 -461.878 -55.1574 143.473 -68.6267 -68.5095 425.581 PRESSAVG: 44595000 -42.2925 -12.212 32.7671 -12.212 -8.60837 -3.34296 32.7671 -3.34296 1.28081 GPRESSAVG: 44595000 -42.309 -12.7547 32.9915 -13.7628 -9.31579 0.0398442 31.0411 -4.79265 1.46729 TIMING: 44595000 CPU: 30763.2, 0.00892462/step Wall: 30763.2, 0.00892462/step, 13.3993 hours remaining, 3750.468750 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: 44595000 1857.0448 10498.9422 6872.0047 90.0535 -67672.1128 -646.6866 0.0000 0.0000 22037.7907 -26962.9634 311.4271 -49000.7541 -26793.1399 310.3844 50.7497 66.1766 311878.1834 -16.5400 -16.7192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44595000 PRESSURE: 44595500 274.98 -90.5898 -135.878 -90.5898 555.275 -125.316 -135.878 -125.316 181.534 GPRESSURE: 44595500 283.126 -246.589 -274.066 -32.7929 690.769 -138.23 3.49563 -223.585 155.862 PRESSAVG: 44595500 22.4774 -15.7165 76.8507 -15.7165 -69.8095 19.8348 76.8507 19.8348 -11.651 GPRESSAVG: 44595500 21.6175 -17.068 74.5714 -16.0429 -68.4121 19.7234 74.9041 18.2097 -11.7391 TIMING: 44595500 CPU: 30767.6, 0.00896225/step Wall: 30767.6, 0.00896225/step, 13.4546 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44595500 1864.1147 10320.8356 6842.5402 80.7316 -67526.1315 -535.0889 0.0000 0.0000 21993.3604 -26959.6379 310.7993 -48952.9984 -26789.1280 310.8848 337.2630 376.5858 310674.9208 -19.6611 -19.5112 LDB: ============= START OF LOAD BALANCING ============== 30771.4 LDB: ============== END OF LOAD BALANCING =============== 30771.4 LDB: =============== DONE WITH MIGRATION ================ 30771.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30771.7 LDB: Largest compute 116 load 0.039068 is 13.0% of average load 0.300968 LDB: Average compute 0.011319 is 3.8% of average load 0.300968 LDB: TIME 30771.7 LOAD: AVG 0.300968 MAX 0.326152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30771.7 LOAD: AVG 0.300968 MAX 0.326152 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30771.7 LOAD: AVG 0.300968 MAX 0.318933 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30771.7 LDB: =============== DONE WITH MIGRATION ================ 30771.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44596000 -111.078 299.025 -13.1058 299.025 -207.512 -149.975 -13.1058 -149.975 186.741 GPRESSURE: 44596000 -83.8422 8.77039 -32.0806 -32.0083 -238.531 -169.643 -106.304 72.8833 249.087 PRESSAVG: 44596000 59.1024 -52.094 10.2274 -52.094 -10.5679 5.9414 10.2274 5.9414 -15.6055 GPRESSAVG: 44596000 57.4647 -50.8932 10.4358 -52.1659 -12.2044 8.78322 11.3504 5.62033 -15.6022 TIMING: 44596000 CPU: 30772.1, 0.00890559/step Wall: 30772.1, 0.00890559/step, 13.3683 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44596000 1783.4858 10282.8816 6849.9882 87.0366 -67871.2557 -323.5013 0.0000 0.0000 21749.6395 -27441.7252 307.3551 -49191.3648 -27270.1758 309.9840 -43.9495 -24.4289 313124.2440 10.9763 9.8860 PRESSURE: 44596500 8.51258 -111.408 25.9896 -111.408 -299.453 -13.6998 25.9896 -13.6998 -211 GPRESSURE: 44596500 132.224 79.4853 -46.1603 -16.3223 -251.3 -58.8034 195.32 86.9662 -311.78 PRESSAVG: 44596500 34.4342 46.4079 -10.4162 46.4079 0.190401 45.0696 -10.4162 45.0696 11.7061 GPRESSAVG: 44596500 35.1956 44.8336 -11.1309 50.104 1.01019 45.54 -10.166 44.9346 11.9984 TIMING: 44596500 CPU: 30776.5, 0.0088591/step Wall: 30776.5, 0.0088591/step, 13.2973 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44596500 1868.1618 10263.1237 6851.7571 85.3847 -68100.4533 -528.4393 0.0000 0.0000 22010.9683 -27549.4970 311.0481 -49560.4652 -27367.1629 309.4395 -167.3136 -143.6188 310364.8244 15.4436 16.0681 PRESSURE: 44597000 293.263 250.444 173.841 250.444 33.6365 -202.524 173.841 -202.524 1204.34 GPRESSURE: 44597000 376.373 166.217 239.747 489.351 101.857 -209.761 255.925 4.08104 1110.08 PRESSAVG: 44597000 -18.9558 -7.93073 -55.7642 -7.93073 10.0597 -40.9065 -55.7642 -40.9065 4.47484 GPRESSAVG: 44597000 -20.0689 -7.61807 -56.3519 -9.16208 10.3772 -41.6011 -53.6563 -40.2673 5.16989 TIMING: 44597000 CPU: 30781, 0.00891378/step Wall: 30781, 0.00891378/step, 13.3781 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44597000 1858.3898 10429.5706 6867.2265 77.1673 -67811.2927 -624.2878 0.0000 0.0000 21848.2855 -27354.9407 308.7492 -49203.2262 -27189.0951 309.4289 510.4149 529.4355 309001.1846 -1.4738 -1.5073 LDB: ============= START OF LOAD BALANCING ============== 30785.6 LDB: ============== END OF LOAD BALANCING =============== 30785.6 LDB: =============== DONE WITH MIGRATION ================ 30785.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30786 LDB: Largest compute 116 load 0.038833 is 12.8% of average load 0.303508 LDB: Average compute 0.011430 is 3.8% of average load 0.303508 LDB: TIME 30786 LOAD: AVG 0.303508 MAX 0.329431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30786 LOAD: AVG 0.303508 MAX 0.329431 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30786 LOAD: AVG 0.303508 MAX 0.3217 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30786 LDB: =============== DONE WITH MIGRATION ================ 30786 Info: useSync: 1 useProxySync: 0 PRESSURE: 44597500 360.417 -66.949 -259.81 -66.949 -151.196 122.478 -259.81 122.478 -124.033 GPRESSURE: 44597500 472.903 -96.771 -180.279 -198.036 -182.898 277.94 -231.435 71.0571 -185.937 PRESSAVG: 44597500 17.4225 -22.7302 -8.38029 -22.7302 16.8458 -20.7044 -8.38029 -20.7044 -18.5995 GPRESSAVG: 44597500 17.1767 -22.5411 -9.29609 -22.7759 16.8069 -21.6465 -8.51799 -21.8548 -17.9304 TIMING: 44597500 CPU: 30785.5, 0.00900263/step Wall: 30785.5, 0.00900263/step, 13.5102 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44597500 1897.4946 10336.7117 6836.9132 70.5864 -67522.0901 -852.9482 0.0000 0.0000 21743.0964 -27490.2359 307.2627 -49233.3323 -27315.7524 309.5222 28.3960 34.6897 308670.2995 5.2229 5.3511 PRESSURE: 44598000 127.331 -648.562 330.803 -648.562 -156.579 -125.434 330.803 -125.434 -755.62 GPRESSURE: 44598000 84.3535 -626.952 372.143 -534.491 -151.717 -151.189 350.289 171.931 -664.223 PRESSAVG: 44598000 67.3836 -1.12223 19.7725 -1.12223 -45.1595 -6.08421 19.7725 -6.08421 0.245438 GPRESSAVG: 44598000 66.4479 -2.17576 21.8003 -0.314447 -44.6139 -6.77524 19.5952 -6.82947 -1.79128 TIMING: 44598000 CPU: 30789.9, 0.00890748/step Wall: 30789.9, 0.00890747/step, 13.3662 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44598000 1945.2315 10371.6726 6850.5728 77.5696 -67691.4440 -708.4142 0.0000 0.0000 21808.5448 -27346.2670 308.1876 -49154.8118 -27179.3032 308.5154 -261.6225 -243.8621 309842.8027 7.4898 6.6809 PRESSURE: 44598500 299.21 47.1373 17.5837 47.1373 318.392 146.465 17.5837 146.465 100.527 GPRESSURE: 44598500 189.29 166.538 58.8617 102.04 318.067 137.49 27.3698 83.3573 239.076 PRESSAVG: 44598500 30.6994 2.53885 -29.6803 2.53885 -48.0703 -60.9063 -29.6803 -60.9063 4.88608 GPRESSAVG: 44598500 31.0186 4.137 -30.7349 2.2088 -50.3594 -60.3371 -27.5067 -59.5624 6.39251 TIMING: 44598500 CPU: 30794.4, 0.00885498/step Wall: 30794.4, 0.00885498/step, 13.2862 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44598500 1899.7957 10433.4908 6845.7478 89.3536 -67815.4080 -533.3650 0.0000 0.0000 21956.5349 -27123.8502 310.2789 -49080.3851 -26955.5603 308.7552 239.3761 248.8109 310287.7450 -4.1616 -4.3161 LDB: ============= START OF LOAD BALANCING ============== 30799.9 LDB: ============== END OF LOAD BALANCING =============== 30799.9 LDB: =============== DONE WITH MIGRATION ================ 30799.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30800.2 LDB: Largest compute 116 load 0.040390 is 13.4% of average load 0.301182 LDB: Average compute 0.011399 is 3.8% of average load 0.301182 LDB: TIME 30800.2 LOAD: AVG 0.301182 MAX 0.329424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30800.2 LOAD: AVG 0.301182 MAX 0.329424 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30800.2 LOAD: AVG 0.301182 MAX 0.318875 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30800.2 LDB: =============== DONE WITH MIGRATION ================ 30800.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44599000 -85.0178 -136.771 260.051 -136.771 276.285 399.46 260.051 399.46 366.963 GPRESSURE: 44599000 -137.091 -131.038 273.488 -3.34537 426.235 199.805 129.524 180.073 320.88 PRESSAVG: 44599000 7.33436 14.8276 20.83 14.8276 24.1011 -33.5527 20.83 -33.5527 6.10203 GPRESSAVG: 44599000 7.05667 14.3075 21.846 14.4839 23.2263 -35.3805 19.8886 -32.7332 5.7692 TIMING: 44599000 CPU: 30798.8, 0.00891351/step Wall: 30798.8, 0.00891351/step, 13.3727 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44599000 1918.5075 10296.8624 6847.9633 93.3741 -67624.9851 -784.5639 0.0000 0.0000 21937.3261 -27315.5155 310.0074 -49252.8416 -27132.8043 309.9561 186.0769 203.3412 309856.8766 12.5125 12.0174 PRESSURE: 44599500 188.185 337.671 -256.213 337.671 538.058 -35.1219 -256.213 -35.1219 -0.161099 GPRESSURE: 44599500 205.419 343.317 -270.092 402.657 583.2 -122.501 -154.142 -192.817 -44.9233 PRESSAVG: 44599500 -41.7638 -18.6056 3.2417 -18.6056 -28.9843 38.5776 3.2417 38.5776 17.8188 GPRESSAVG: 44599500 -41.6331 -19.287 5.93305 -20.8594 -29.7367 38.2555 2.53587 38.234 18.1898 TIMING: 44599500 CPU: 30803.2, 0.00884634/step Wall: 30803.2, 0.00884634/step, 13.2707 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44599500 1890.5781 10392.9371 6838.0464 82.9738 -68127.3728 -339.5161 0.0000 0.0000 22120.9431 -27141.4104 312.6022 -49262.3536 -26963.6369 310.4992 242.0274 247.8987 309385.9730 -17.6431 -17.7266 WRITING COORDINATES TO DCD FILE AT STEP 44600000 WRITING COORDINATES TO RESTART FILE AT STEP 44600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44600000 -11.6659 67.847 -194.629 67.847 -258.801 -148.991 -194.629 -148.991 -153.012 GPRESSURE: 44600000 147.194 -197.775 -217.59 1.82564 -285.984 -313.604 -96.6746 -197.757 -189.354 PRESSAVG: 44600000 36.1502 26.307 -50.4176 26.307 -0.369416 -27.813 -50.4176 -27.813 -11.4586 GPRESSAVG: 44600000 35.4748 26.7423 -51.0713 28.709 -0.231178 -27.6259 -46.2044 -27.9878 -12.0453 TIMING: 44600000 CPU: 30807.7, 0.00891868/step Wall: 30807.7, 0.00891868/step, 13.378 hours remaining, 3750.468750 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: 44600000 1872.0928 10521.7572 6830.7153 85.3636 -67809.2130 -514.6334 0.0000 0.0000 21869.1855 -27144.7320 309.0445 -49013.9174 -26980.5072 311.1485 -141.1597 -109.3812 310004.0060 8.1074 7.7328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44600000 PRESSURE: 44600500 299.251 -349.35 176.576 -349.35 624.606 341.747 176.576 341.747 -174.345 GPRESSURE: 44600500 336.977 -284.363 182.408 -238.834 572.336 361.375 130.788 297.135 -111.82 PRESSAVG: 44600500 7.36208 -45.2758 50.6572 -45.2758 -10.3638 -25.6641 50.6572 -25.6641 -7.42005 GPRESSAVG: 44600500 8.81148 -44.2127 51.4946 -45.8423 -9.94769 -25.2434 49.4621 -25.4294 -8.40286 TIMING: 44600500 CPU: 30812.2, 0.00892593/step Wall: 30812.2, 0.00892592/step, 13.3876 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44600500 1854.2949 10287.0514 6875.1789 78.8299 -67603.2644 -784.5946 0.0000 0.0000 22100.6322 -27191.8716 312.3152 -49292.5037 -27021.4613 310.4268 249.8374 265.8309 310482.2081 -3.4739 -3.1797 LDB: ============= START OF LOAD BALANCING ============== 30814.1 LDB: ============== END OF LOAD BALANCING =============== 30814.1 LDB: =============== DONE WITH MIGRATION ================ 30814.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30814.5 LDB: Largest compute 125 load 0.037276 is 12.4% of average load 0.301341 LDB: Average compute 0.011363 is 3.8% of average load 0.301341 LDB: TIME 30814.5 LOAD: AVG 0.301341 MAX 0.331331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30814.5 LOAD: AVG 0.301341 MAX 0.331331 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30814.5 LOAD: AVG 0.301341 MAX 0.317732 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30814.5 LDB: =============== DONE WITH MIGRATION ================ 30814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44601000 -291.541 397.169 68.2635 397.169 -268.295 305.156 68.2635 305.156 -135.866 GPRESSURE: 44601000 -225.519 563.388 -5.08578 318.093 -387.051 293.351 -39.9883 234.571 -29.8561 PRESSAVG: 44601000 -21.0957 -43.6414 -7.69675 -43.6414 14.493 -13.4306 -7.69675 -13.4306 -3.08973 GPRESSAVG: 44601000 -22.468 -45.5452 -5.68009 -43.687 12.8413 -13.0516 -6.85843 -12.1059 -2.50708 TIMING: 44601000 CPU: 30816.7, 0.00895903/step Wall: 30816.7, 0.00895903/step, 13.4361 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44601000 1883.6828 10223.3875 6874.0353 86.3623 -67879.9717 -519.5608 0.0000 0.0000 22034.0629 -27298.0017 311.3745 -49332.0646 -27123.8945 310.1671 -231.9007 -214.1422 310435.2813 -3.2308 -4.0446 PRESSURE: 44601500 -49.304 206.692 488.044 206.692 352.186 -228.482 488.044 -228.482 199.926 GPRESSURE: 44601500 22.9242 226.712 361.111 201.503 463.363 -301.823 273.911 -320.219 102.579 PRESSAVG: 44601500 -52.2492 -27.7898 59.0754 -27.7898 49.0315 24.1168 59.0754 24.1168 5.07362 GPRESSAVG: 44601500 -51.4204 -29.8339 59.2452 -26.7789 47.6952 26.5626 59.0992 25.0675 3.55427 TIMING: 44601500 CPU: 30821.1, 0.00887978/step Wall: 30821.1, 0.00887978/step, 13.316 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44601500 1890.5093 10447.1099 6850.1355 80.2159 -67674.4688 -606.3747 0.0000 0.0000 22041.4464 -26971.4264 311.4788 -49012.8728 -26800.3645 310.9492 167.6024 196.2887 310276.2935 0.6186 -0.0570 PRESSURE: 44602000 -23.6348 -65.5615 106.598 -65.5615 133.021 -165.128 106.598 -165.128 -196.628 GPRESSURE: 44602000 94.4725 -10.2572 36.5509 35.6483 127.349 -87.0881 -24.5782 -61.3862 -185.371 PRESSAVG: 44602000 -20.345 -52.6246 122.192 -52.6246 21.1206 -2.36005 122.192 -2.36005 13.6221 GPRESSAVG: 44602000 -22.1286 -52.1033 123.74 -55.1807 23.8433 -2.5026 122.586 -2.754 13.9604 TIMING: 44602000 CPU: 30825.5, 0.00889098/step Wall: 30825.5, 0.00889098/step, 13.3315 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44602000 1865.5525 10351.9631 6870.0612 86.0027 -67554.8424 -683.0756 0.0000 0.0000 22090.4547 -26973.8838 312.1714 -49064.3385 -26802.7670 311.6863 -29.0806 12.1501 311615.4779 4.7993 5.2250 LDB: ============= START OF LOAD BALANCING ============== 30828.4 LDB: ============== END OF LOAD BALANCING =============== 30828.4 LDB: =============== DONE WITH MIGRATION ================ 30828.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30828.8 LDB: Largest compute 2548 load 0.041631 is 13.8% of average load 0.301067 LDB: Average compute 0.011396 is 3.8% of average load 0.301067 LDB: TIME 30828.8 LOAD: AVG 0.301067 MAX 0.328224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30828.8 LOAD: AVG 0.301067 MAX 0.328224 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30828.8 LOAD: AVG 0.301067 MAX 0.318216 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30828.8 LDB: =============== DONE WITH MIGRATION ================ 30828.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44602500 -580.194 -129.265 -167.221 -129.265 -45.8957 -332.497 -167.221 -332.497 -311.851 GPRESSURE: 44602500 -356.969 103.11 -159.872 -197.478 -227.025 -159.323 90.5968 -133.697 -224.277 PRESSAVG: 44602500 12.6581 5.92651 15.4495 5.92651 -2.12084 -16.7816 15.4495 -16.7816 33.5288 GPRESSAVG: 44602500 12.5656 6.65189 13.9689 6.04122 -2.46032 -16.7877 17.7164 -15.4307 34.2504 TIMING: 44602500 CPU: 30830, 0.00896073/step Wall: 30830, 0.00896073/step, 13.4349 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44602500 1890.7092 10272.5539 6854.3648 78.0192 -67687.0352 -590.0564 0.0000 0.0000 21885.3799 -27296.0646 309.2734 -49181.4444 -27118.0988 310.5597 -312.6469 -269.4236 310873.8341 14.6887 14.7853 PRESSURE: 44603000 394.801 325.151 4.22423 325.151 444.654 152.637 4.22423 152.637 -500.796 GPRESSURE: 44603000 241.705 269.876 -126.315 263.475 510.934 155.339 -141.666 12.2336 -385.051 PRESSAVG: 44603000 -3.28806 59.3214 38.7265 59.3214 -16.6022 -8.11345 38.7265 -8.11345 -11.911 GPRESSAVG: 44603000 -4.31693 58.7531 39.4908 56.7669 -15.438 -8.80658 38.7903 -9.07681 -12.7918 TIMING: 44603000 CPU: 30834.5, 0.00887424/step Wall: 30834.5, 0.00887424/step, 13.304 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44603000 1864.4704 10332.6156 6887.5811 83.2693 -67566.1079 -713.2686 0.0000 0.0000 21908.3112 -27203.1288 309.5974 -49111.4400 -27026.7913 310.5334 112.8863 122.5295 310389.7149 -10.6004 -10.8489 PRESSURE: 44603500 -548.509 -107.081 38.1466 -107.081 -35.9687 22.6743 38.1466 22.6743 369.199 GPRESSURE: 44603500 -428.874 8.95482 -38.4238 -291.128 -126.175 196.726 -86.1325 41.4049 348.424 PRESSAVG: 44603500 -29.2667 18.4037 -10.3681 18.4037 6.00793 9.3195 -10.3681 9.3195 5.89321 GPRESSAVG: 44603500 -28.9846 16.1982 -10.8166 16.9609 5.8623 8.40748 -10.7414 10.2101 5.89521 TIMING: 44603500 CPU: 30838.9, 0.00891313/step Wall: 30838.9, 0.00891313/step, 13.361 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44603500 1865.5479 10256.4882 6885.4686 81.1654 -67594.0220 -643.0315 0.0000 0.0000 21895.1000 -27253.2834 309.4107 -49148.3834 -27080.4934 308.8923 -71.7596 -68.8748 310924.5877 -5.7885 -5.7424 LDB: ============= START OF LOAD BALANCING ============== 30842.6 LDB: ============== END OF LOAD BALANCING =============== 30842.6 LDB: =============== DONE WITH MIGRATION ================ 30842.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30843 LDB: Largest compute 280 load 0.038363 is 12.7% of average load 0.301255 LDB: Average compute 0.011369 is 3.8% of average load 0.301255 LDB: TIME 30843 LOAD: AVG 0.301255 MAX 0.323963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30843 LOAD: AVG 0.301255 MAX 0.323963 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30843 LOAD: AVG 0.301255 MAX 0.31921 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30843 LDB: =============== DONE WITH MIGRATION ================ 30843 Info: useSync: 1 useProxySync: 0 PRESSURE: 44604000 475.531 159.006 -70.669 159.006 30.6023 297.904 -70.669 297.904 124.613 GPRESSURE: 44604000 656.665 159.431 84.3484 224.001 -70.0529 422.881 -84.3211 157.382 89.7074 PRESSAVG: 44604000 -0.256634 -27.5809 9.45731 -27.5809 -37.1027 -49.3777 9.45731 -49.3777 8.7631 GPRESSAVG: 44604000 1.96432 -26.5538 7.59598 -28.3353 -35.6097 -52.1958 7.83558 -50.3056 8.16335 TIMING: 44604000 CPU: 30843.4, 0.00892033/step Wall: 30843.4, 0.00892033/step, 13.3706 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44604000 1867.3269 10385.6681 6909.2886 83.5558 -67752.2287 -450.7947 0.0000 0.0000 21995.4420 -26961.7420 310.8287 -48957.1840 -26795.7641 311.0107 210.2490 225.4398 310655.0457 -9.5321 -8.4940 PRESSURE: 44604500 754.561 188.489 78.6548 188.489 -55.1203 141.404 78.6548 141.404 -162.709 GPRESSURE: 44604500 547.337 217.758 156.721 106.635 167.094 -108.458 -19.0998 55.2536 -89.0199 PRESSAVG: 44604500 -15.3374 1.27735 36.7573 1.27735 -11.4982 5.26023 36.7573 5.26023 -55.6689 GPRESSAVG: 44604500 -14.9761 -0.718902 36.1695 1.04009 -11.4702 7.29496 39.8057 3.25498 -56.9142 TIMING: 44604500 CPU: 30847.9, 0.00895737/step Wall: 30847.9, 0.00895737/step, 13.4249 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44604500 1932.9072 10348.0746 6917.3784 83.8253 -67805.2235 -675.5789 0.0000 0.0000 21924.3840 -27274.2328 309.8245 -49198.6168 -27096.5209 310.0582 178.9106 208.4704 309733.4694 -27.5015 -27.7868 WRITING COORDINATES TO DCD FILE AT STEP 44605000 WRITING COORDINATES TO RESTART FILE AT STEP 44605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44605000 -5.77081 -103.683 -126.645 -103.683 340.116 -177.55 -126.645 -177.55 168.025 GPRESSURE: 44605000 142.693 -87.5648 20.9991 70.5161 123.403 -107.272 -270.481 14.3018 276.279 PRESSAVG: 44605000 -32.4126 -8.83823 -22.3001 -8.83823 29.8756 -21.8334 -22.3001 -21.8334 -10.3705 GPRESSAVG: 44605000 -32.3669 -6.66123 -22.5394 -9.94848 30.4741 -22.1455 -18.6371 -22.7582 -10.4633 TIMING: 44605000 CPU: 30852.3, 0.00897992/step Wall: 30852.3, 0.00897992/step, 13.4574 hours remaining, 3750.468750 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: 44605000 1874.2103 10341.0994 6916.3177 87.5804 -67737.9876 -704.7877 0.0000 0.0000 21971.8517 -27251.7159 310.4953 -49223.5676 -27079.7230 310.2426 167.4568 180.7915 310602.4168 -4.3025 -4.1187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44605000 LDB: ============= START OF LOAD BALANCING ============== 30857 LDB: ============== END OF LOAD BALANCING =============== 30857 LDB: =============== DONE WITH MIGRATION ================ 30857 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30857.3 LDB: Largest compute 280 load 0.038629 is 12.8% of average load 0.301283 LDB: Average compute 0.011400 is 3.8% of average load 0.301283 LDB: TIME 30857.3 LOAD: AVG 0.301283 MAX 0.325823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30857.3 LOAD: AVG 0.301283 MAX 0.325823 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30857.3 LOAD: AVG 0.301283 MAX 0.319291 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30857.3 LDB: =============== DONE WITH MIGRATION ================ 30857.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44605500 -344.614 22.0334 -320.686 22.0334 140.872 -58.1543 -320.686 -58.1543 153.254 GPRESSURE: 44605500 -292.275 11.9479 -44.8459 230.401 24.2371 -108.997 -282.648 -194.548 231.526 PRESSAVG: 44605500 -22.9542 -45.2632 33.1189 -45.2632 54.7256 16.0427 33.1189 16.0427 -5.07807 GPRESSAVG: 44605500 -23.9947 -42.8531 33.7829 -45.9999 56.6478 17.4564 31.8677 13.5842 -5.95028 TIMING: 44605500 CPU: 30856.8, 0.00894493/step Wall: 30856.8, 0.00894493/step, 13.4037 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44605500 1833.0900 10458.6551 6877.6035 91.1319 -67438.1058 -898.6502 0.0000 0.0000 21694.1125 -27382.1631 306.5705 -49076.2755 -27217.0732 309.3446 -16.8294 -12.1707 310881.8526 8.8978 8.9009 PRESSURE: 44606000 781.326 -323.666 96.6204 -323.666 161.086 -313.664 96.6204 -313.664 691.284 GPRESSURE: 44606000 546.344 -250.371 -1.82976 -314.715 262.795 -260.233 20.8066 -308.757 822.73 PRESSAVG: 44606000 25.987 -42.9589 -14.0136 -42.9589 10.4992 12.7339 -14.0136 12.7339 28.84 GPRESSAVG: 44606000 25.2304 -42.2321 -15.6519 -42.9247 12.5418 11.6605 -12.9905 13.5824 27.3215 TIMING: 44606000 CPU: 30861.3, 0.00892125/step Wall: 30861.3, 0.00892125/step, 13.367 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44606000 1877.8673 10394.2540 6858.7956 94.7940 -67736.0830 -594.2788 0.0000 0.0000 21857.0844 -27247.5666 308.8735 -49104.6510 -27082.5600 309.0742 544.5652 543.9563 310680.4951 21.7754 21.6979 PRESSURE: 44606500 -553.922 -1.58439 -321.664 -1.58439 -162.078 94.8428 -321.664 94.8428 -179.216 GPRESSURE: 44606500 -448.116 -10.9289 -164.108 143.231 -92.2075 38.2591 -365.815 191.522 -267.474 PRESSAVG: 44606500 54.7291 -111.118 -1.53305 -111.118 -2.78156 25.976 -1.53305 25.976 -1.18036 GPRESSAVG: 44606500 52.6324 -111.874 0.0202461 -110.51 -4.36111 24.8151 -1.42086 24.8172 -3.06224 TIMING: 44606500 CPU: 30865.8, 0.0089764/step Wall: 30865.8, 0.0089764/step, 13.4484 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44606500 1818.7566 10282.4169 6910.0809 81.6419 -68002.4864 -536.5207 0.0000 0.0000 21981.9649 -27464.1459 310.6382 -49446.1108 -27284.5342 309.4775 -298.4053 -269.2658 310683.2112 16.9224 15.0697 LDB: ============= START OF LOAD BALANCING ============== 30871.3 LDB: ============== END OF LOAD BALANCING =============== 30871.3 LDB: =============== DONE WITH MIGRATION ================ 30871.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30871.6 LDB: Largest compute 2510 load 0.036392 is 12.1% of average load 0.301404 LDB: Average compute 0.011374 is 3.8% of average load 0.301404 LDB: TIME 30871.7 LOAD: AVG 0.301404 MAX 0.326745 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30871.7 LOAD: AVG 0.301404 MAX 0.326745 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30871.7 LOAD: AVG 0.301404 MAX 0.319407 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30871.7 LDB: =============== DONE WITH MIGRATION ================ 30871.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44607000 6.22413 -199.29 3.06577 -199.29 152.198 314.216 3.06577 314.216 824.052 GPRESSURE: 44607000 73.0388 15.9546 105.164 -126.928 181.75 392.085 -35.4645 274.939 833.149 PRESSAVG: 44607000 -16.3316 -77.3702 -16.5195 -77.3702 55.6038 -49.4897 -16.5195 -49.4897 -15.0062 GPRESSAVG: 44607000 -17.7361 -74.2091 -17.0503 -76.928 56.3441 -49.7346 -16.845 -49.3847 -15.2739 TIMING: 44607000 CPU: 30870.3, 0.00897924/step Wall: 30870.3, 0.00897924/step, 13.4514 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44607000 1843.5628 10208.0027 6887.1963 83.2581 -67813.6933 -528.3889 0.0000 0.0000 21787.7837 -27532.2785 307.8942 -49320.0622 -27354.9386 309.9928 327.4913 362.6461 310609.4403 8.0887 7.7781 PRESSURE: 44607500 -9.0959 179.593 -392.322 179.593 443.517 -65.5047 -392.322 -65.5047 -54.6103 GPRESSURE: 44607500 20.35 182.74 -295.625 52.0648 525.808 -43.1271 -113.908 -44.6829 -78.4996 PRESSAVG: 44607500 -33.2036 52.0094 53.9396 52.0094 39.3443 23.2836 53.9396 23.2836 -13.6231 GPRESSAVG: 44607500 -32.9524 51.6154 54.1792 52.8337 40.6575 25.526 55.0814 24.1276 -12.896 TIMING: 44607500 CPU: 30874.7, 0.0089473/step Wall: 30874.7, 0.0089473/step, 13.4023 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44607500 1834.3632 10308.0758 6842.6811 83.3294 -67874.9231 -538.0624 0.0000 0.0000 21923.2729 -27421.2630 309.8088 -49344.5359 -27250.4292 308.6879 126.6035 155.8860 310180.5020 -2.4941 -1.7303 PRESSURE: 44608000 720.831 -16.6857 54.9305 -16.6857 574.764 160.17 54.9305 160.17 601.324 GPRESSURE: 44608000 628.345 -168.276 140.978 8.03829 581.783 222.904 -35.8767 205.506 656.249 PRESSAVG: 44608000 -16.5407 -44.1912 74.7618 -44.1912 57.7767 -9.94982 74.7618 -9.94982 5.73283 GPRESSAVG: 44608000 -17.3764 -42.4181 76.1679 -41.9603 57.9021 -12.0376 74.4484 -9.34553 7.75168 TIMING: 44608000 CPU: 30879.2, 0.00895369/step Wall: 30879.2, 0.00895369/step, 13.4106 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44608000 1835.8467 10244.2738 6812.1190 88.5280 -67533.6977 -584.9379 0.0000 0.0000 21997.5379 -27140.3302 310.8583 -49137.8680 -26971.8723 310.5063 632.3066 622.1253 311345.0428 15.6563 16.0924 PRESSURE: 44608500 -644.675 -79.5967 -209.011 -79.5967 -644.035 191.632 -209.011 191.632 -280.027 GPRESSURE: 44608500 -520.624 86.3756 -419.807 -254.405 -544.201 53.6767 -234.91 127.13 -408.823 PRESSAVG: 44608500 50.388 77.191 -8.01613 77.191 -42.5174 -6.37429 -8.01613 -6.37429 -10.217 GPRESSAVG: 44608500 52.0241 78.8972 -8.43637 78.3706 -43.0471 -5.52874 -6.61692 -6.54584 -13.0981 TIMING: 44608500 CPU: 30883.7, 0.00894488/step Wall: 30883.7, 0.00894488/step, 13.3962 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44608500 1881.1556 10414.7564 6861.3310 82.3908 -67511.9555 -789.5091 0.0000 0.0000 22065.9692 -26995.8615 311.8254 -49061.8308 -26826.4229 311.0093 -522.9123 -491.2161 310669.9773 -0.7821 -1.3737 LDB: ============= START OF LOAD BALANCING ============== 30885.6 LDB: ============== END OF LOAD BALANCING =============== 30885.6 LDB: =============== DONE WITH MIGRATION ================ 30885.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30886 LDB: Largest compute 280 load 0.041618 is 13.8% of average load 0.301239 LDB: Average compute 0.011374 is 3.8% of average load 0.301239 LDB: TIME 30886 LOAD: AVG 0.301239 MAX 0.322442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30886 LOAD: AVG 0.301239 MAX 0.322442 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30886 LOAD: AVG 0.301239 MAX 0.319177 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30886 LDB: =============== DONE WITH MIGRATION ================ 30886 Info: useSync: 1 useProxySync: 0 PRESSURE: 44609000 216.738 -99.7631 201.491 -99.7631 541.819 56.7658 201.491 56.7658 119.303 GPRESSURE: 44609000 349.611 101.461 36.6729 -128.218 531.011 47.0742 175.647 -157.531 32.0321 PRESSAVG: 44609000 -3.77568 80.5943 35.4626 80.5943 21.8706 8.13912 35.4626 8.13912 -6.05401 GPRESSAVG: 44609000 -3.74374 80.1775 36.3731 81.0786 19.7464 6.96638 33.8355 8.01094 -4.76639 TIMING: 44609000 CPU: 30888.2, 0.00900668/step Wall: 30888.2, 0.00900668/step, 13.4875 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44609000 1865.7816 10344.5940 6891.6144 71.8119 -67460.4575 -781.2421 0.0000 0.0000 21869.2341 -27198.6636 309.0452 -49067.8976 -27027.9166 310.5420 292.6200 304.2180 309777.7454 4.0136 3.7454 PRESSURE: 44609500 -157.69 -233.277 351.194 -233.277 -306.095 -337.161 351.194 -337.161 410.294 GPRESSURE: 44609500 -89.7677 -143.633 391.689 -188.623 -311.875 -103.579 239.612 -357.158 420.348 PRESSAVG: 44609500 -5.22605 45.3832 22.4863 45.3832 -19.9663 -30.1081 22.4863 -30.1081 8.59799 GPRESSAVG: 44609500 -7.83058 45.9406 22.7672 44.9687 -18.9194 -28.6762 23.3781 -30.9275 9.86255 TIMING: 44609500 CPU: 30892.7, 0.00895127/step Wall: 30892.7, 0.00895127/step, 13.4033 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44609500 1905.4767 10277.1232 6880.1190 84.4348 -67839.3264 -609.3296 0.0000 0.0000 22155.9078 -27145.5945 313.0963 -49301.5024 -26973.5421 310.4095 -17.8304 6.2353 310545.4167 -5.5315 -5.6291 WRITING COORDINATES TO DCD FILE AT STEP 44610000 WRITING COORDINATES TO RESTART FILE AT STEP 44610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44610000 -658.885 188.448 114.056 188.448 -151.916 257.77 114.056 257.77 -146.28 GPRESSURE: 44610000 -642.062 165.249 69.3057 67.4349 -202.996 195.893 41.767 180.539 -143.274 PRESSAVG: 44610000 -37.1441 51.8494 71.3009 51.8494 44.4827 -21.0188 71.3009 -21.0188 5.16189 GPRESSAVG: 44610000 -36.381 51.9883 72.0795 53.2177 43.6723 -20.4155 72.9054 -17.8272 2.84061 TIMING: 44610000 CPU: 30897.1, 0.00895203/step Wall: 30897.1, 0.00895203/step, 13.4032 hours remaining, 3750.468750 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: 44610000 1973.1318 10448.4422 6790.0768 72.1656 -67391.2138 -715.3926 0.0000 0.0000 21916.1741 -26906.6160 309.7085 -48822.7900 -26728.6500 311.0408 -319.0271 -329.4444 311628.4567 4.1668 3.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44610000 LDB: ============= START OF LOAD BALANCING ============== 30900 LDB: ============== END OF LOAD BALANCING =============== 30900 LDB: =============== DONE WITH MIGRATION ================ 30900 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30900.3 LDB: Largest compute 2548 load 0.038737 is 12.9% of average load 0.300655 LDB: Average compute 0.011360 is 3.8% of average load 0.300655 LDB: TIME 30900.3 LOAD: AVG 0.300655 MAX 0.325072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30900.3 LOAD: AVG 0.300655 MAX 0.325072 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30900.3 LOAD: AVG 0.300655 MAX 0.31805 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30900.3 LDB: =============== DONE WITH MIGRATION ================ 30900.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44610500 212.644 391.642 286.492 391.642 301.531 -120.862 286.492 -120.862 -46.2563 GPRESSURE: 44610500 122.331 420.946 84.6459 211.346 362.391 -54.9565 461.746 102.735 37.367 PRESSAVG: 44610500 -100.978 -2.18682 -9.43611 -2.18682 153.801 -14.3462 -9.43611 -14.3462 -11.377 GPRESSAVG: 44610500 -103.354 -1.53424 -10.7802 0.838716 151.901 -14.4839 -10.5686 -12.6216 -10.8461 TIMING: 44610500 CPU: 30901.6, 0.00898556/step Wall: 30901.6, 0.00898556/step, 13.4521 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44610500 1824.9869 10302.3631 6885.6296 74.6699 -67688.7530 -567.4725 0.0000 0.0000 22119.4524 -27049.1236 312.5812 -49168.5760 -26875.5062 310.7214 155.9729 174.0296 309989.6520 13.8153 12.5669 PRESSURE: 44611000 -84.6354 -119.913 168.914 -119.913 360.324 136.367 168.914 136.367 127.074 GPRESSURE: 44611000 -221.286 -222.146 229.056 -107.109 543.581 266.467 104.28 305.217 86.4636 PRESSAVG: 44611000 -48.284 60.5364 14.9486 60.5364 92.6987 23.5754 14.9486 23.5754 -0.372878 GPRESSAVG: 44611000 -46.3516 61.4677 12.7977 59.9629 94.1096 20.487 17.3413 22.5203 -0.581104 TIMING: 44611000 CPU: 30906.1, 0.00897148/step Wall: 30906.1, 0.00897148/step, 13.4298 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44611000 1860.6682 10362.2067 6853.5186 86.9490 -67888.2763 -547.0852 0.0000 0.0000 22019.0838 -27252.9352 311.1628 -49272.0190 -27074.6302 310.5135 134.2544 136.2528 309698.2711 14.6806 15.7256 PRESSURE: 44611500 -732.496 10.4272 180.74 10.4272 -817.629 -80.3471 180.74 -80.3471 -552.509 GPRESSURE: 44611500 -656.753 32.7267 191.672 -100.356 -903.634 -205.789 65.4141 -185.566 -448.352 PRESSAVG: 44611500 -10.2594 22.672 5.33694 22.672 21.2284 -63.7043 5.33694 -63.7043 14.7069 GPRESSAVG: 44611500 -9.51105 22.5185 5.14844 22.2745 21.8075 -64.7229 4.1831 -64.5254 13.9455 TIMING: 44611500 CPU: 30910.6, 0.00892176/step Wall: 30910.6, 0.00892176/step, 13.3541 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44611500 1870.7227 10264.4358 6910.6848 72.0295 -67806.7964 -573.5484 0.0000 0.0000 21869.9015 -27392.5705 309.0546 -49262.4720 -27213.2540 309.8503 -700.8780 -669.5794 311194.4027 8.5586 8.7473 LDB: ============= START OF LOAD BALANCING ============== 30914.3 LDB: ============== END OF LOAD BALANCING =============== 30914.3 LDB: =============== DONE WITH MIGRATION ================ 30914.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30914.7 LDB: Largest compute 2449 load 0.039192 is 13.0% of average load 0.302234 LDB: Average compute 0.011406 is 3.8% of average load 0.302234 LDB: TIME 30914.7 LOAD: AVG 0.302234 MAX 0.330961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30914.7 LOAD: AVG 0.302234 MAX 0.330961 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30914.7 LOAD: AVG 0.302234 MAX 0.320167 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30914.7 LDB: =============== DONE WITH MIGRATION ================ 30914.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44612000 -83.5148 -83.5727 -341.952 -83.5727 -1135.66 87.9172 -341.952 87.9172 -302.482 GPRESSURE: 44612000 -167.009 -139.17 -351.901 -139.684 -973.118 73.9479 -146.501 67.6842 -299.42 PRESSAVG: 44612000 -8.30827 21.769 -59.9283 21.769 -44.0798 20.7039 -59.9283 20.7039 16.2922 GPRESSAVG: 44612000 -8.47634 20.4841 -60.586 22.126 -44.0059 20.6183 -59.3419 21.8528 17.6444 TIMING: 44612000 CPU: 30915.1, 0.0089695/step Wall: 30915.1, 0.0089695/step, 13.4244 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44612000 1887.1334 10323.9218 6898.5672 76.8300 -67437.0156 -800.0598 0.0000 0.0000 21807.4836 -27243.1395 308.1726 -49050.6231 -27068.3807 310.0703 -507.2177 -479.8492 311536.5722 -12.0320 -11.6126 PRESSURE: 44612500 -408.336 -170.63 296.822 -170.63 -391.262 132.396 296.822 132.396 -865.686 GPRESSURE: 44612500 -412.277 -204.206 205.756 -55.1254 -360.014 32.3243 344.978 193.226 -811.419 PRESSAVG: 44612500 -84.3969 -34.5304 -16.6631 -34.5304 15.7534 -26.656 -16.6631 -26.656 10.485 GPRESSAVG: 44612500 -82.2442 -35.3889 -16.7979 -33.7869 16.7131 -27.5095 -15.1848 -26.0647 10.8704 TIMING: 44612500 CPU: 30919.5, 0.00896663/step Wall: 30919.5, 0.00896663/step, 13.4188 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44612500 1903.3710 10355.9797 6862.5622 74.3620 -67370.7757 -843.3797 0.0000 0.0000 22005.0308 -27012.8497 310.9642 -49017.8805 -26838.2466 309.7232 -555.0950 -527.9036 312110.8741 -19.3861 -18.2203 PRESSURE: 44613000 322.66 18.0574 -68.4987 18.0574 -634.919 -174.223 -68.4987 -174.223 307.654 GPRESSURE: 44613000 208.79 -161.102 -78.7747 256.53 -499.32 40.0159 8.71112 -394.476 340.725 PRESSAVG: 44613000 9.9848 7.85494 4.98582 7.85494 46.4751 -52.711 4.98582 -52.711 8.12599 GPRESSAVG: 44613000 9.8691 7.72764 5.47203 6.40261 46.9709 -52.2102 2.84541 -54.7167 6.41044 TIMING: 44613000 CPU: 30924, 0.00894899/step Wall: 30924, 0.00894899/step, 13.3912 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44613000 1867.8844 10198.1087 6921.3711 75.4889 -67673.1384 -591.7642 0.0000 0.0000 21894.7718 -27307.2778 309.4061 -49202.0496 -27135.1218 310.3579 -1.5348 16.7319 311341.3111 21.5286 21.0835 LDB: ============= START OF LOAD BALANCING ============== 30928.6 LDB: ============== END OF LOAD BALANCING =============== 30928.6 LDB: =============== DONE WITH MIGRATION ================ 30928.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30929 LDB: Largest compute 280 load 0.038300 is 12.7% of average load 0.301664 LDB: Average compute 0.011342 is 3.8% of average load 0.301664 LDB: TIME 30929 LOAD: AVG 0.301664 MAX 0.322564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30929 LOAD: AVG 0.301664 MAX 0.322564 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30929 LOAD: AVG 0.301664 MAX 0.318874 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30929 LDB: =============== DONE WITH MIGRATION ================ 30929 Info: useSync: 1 useProxySync: 0 PRESSURE: 44613500 -353.733 -117.486 3.44944 -117.486 -209.702 -437.939 3.44944 -437.939 367.463 GPRESSURE: 44613500 -222.732 120.794 -141.725 38.7996 -176.841 -361.663 -119.31 -237.501 318.886 PRESSAVG: 44613500 29.1207 -30.4417 29.436 -30.4417 -10.3459 -34.0401 29.436 -34.0401 0.912709 GPRESSAVG: 44613500 28.9522 -29.4324 27.789 -30.2429 -10.397 -32.8016 32.2517 -33.6248 3.69753 TIMING: 44613500 CPU: 30928.5, 0.00900262/step Wall: 30928.5, 0.00900262/step, 13.4702 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44613500 1858.4907 10272.5991 6918.8149 94.6380 -67770.3073 -551.8479 0.0000 0.0000 21900.9641 -27276.6483 309.4936 -49177.6124 -27108.0763 308.9461 -65.3238 -26.8959 311611.1688 6.5625 7.4176 PRESSURE: 44614000 4.55598 184.207 -64.9598 184.207 83.3743 91.964 -64.9598 91.964 -0.701998 GPRESSURE: 44614000 22.1563 -239.975 -30.7863 212.07 179.28 61.1218 -69.0718 173.354 -21.1399 PRESSAVG: 44614000 31.0422 -12.2283 53.4581 -12.2283 -48.506 -51.8973 53.4581 -51.8973 10.6924 GPRESSAVG: 44614000 31.482 -15.7157 54.8979 -11.8645 -49.2359 -52.8252 55.1813 -51.0744 9.33263 TIMING: 44614000 CPU: 30933, 0.00894567/step Wall: 30933, 0.00894567/step, 13.3837 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44614000 1892.1166 10248.4117 6912.8269 87.0004 -67486.6871 -670.4781 0.0000 0.0000 21997.9558 -27018.8539 310.8642 -49016.8097 -26854.0689 310.0029 29.0761 60.0987 311831.0183 -2.2571 -2.8071 PRESSURE: 44614500 -114.583 -28.5314 -296.388 -28.5314 -379.824 141.451 -296.388 141.451 -717.296 GPRESSURE: 44614500 -248.307 215.471 -402.351 -51.7849 -307.151 82.2848 -313.187 -140.919 -589.849 PRESSAVG: 44614500 -38.4915 1.29488 79.6787 1.29488 29.8775 43.773 79.6787 43.773 -24.8293 GPRESSAVG: 44614500 -37.8591 3.33203 81.7232 1.87161 28.9981 43.0614 77.9883 43.7624 -24.7311 TIMING: 44614500 CPU: 30937.5, 0.0089896/step Wall: 30937.5, 0.00898959/step, 13.4482 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44614500 1859.3928 10290.0742 6916.4946 79.9742 -67647.5392 -612.7347 0.0000 0.0000 21865.2489 -27249.0894 308.9889 -49114.3383 -27072.2010 310.0046 -403.9012 -381.7691 311684.8975 -11.1478 -11.1974 LDB: ============= START OF LOAD BALANCING ============== 30943 LDB: ============== END OF LOAD BALANCING =============== 30943 LDB: =============== DONE WITH MIGRATION ================ 30943 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30943.4 LDB: Largest compute 280 load 0.040221 is 13.4% of average load 0.300846 LDB: Average compute 0.011358 is 3.8% of average load 0.300846 LDB: TIME 30943.4 LOAD: AVG 0.300846 MAX 0.324828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30943.4 LOAD: AVG 0.300846 MAX 0.324828 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30943.4 LOAD: AVG 0.300846 MAX 0.318738 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30943.4 LDB: =============== DONE WITH MIGRATION ================ 30943.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44615000 WRITING COORDINATES TO RESTART FILE AT STEP 44615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44615000 -297.887 124.141 268.281 124.141 515.3 115.749 268.281 115.749 -382.423 GPRESSURE: 44615000 -197.105 17.313 283.225 69.3638 426.895 190.387 92.687 114.386 -389.005 PRESSAVG: 44615000 -35.8056 -40.8468 44.3674 -40.8468 62.9508 12.5708 44.3674 12.5708 6.20375 GPRESSAVG: 44615000 -37.2153 -39.9433 43.3941 -43.2267 64.0596 12.8556 45.6211 13.3082 4.58652 TIMING: 44615000 CPU: 30942, 0.00903463/step Wall: 30942, 0.00903463/step, 13.5143 hours remaining, 3750.468750 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: 44615000 1872.1820 10383.7703 6860.3542 84.8996 -67718.7761 -569.9892 0.0000 0.0000 21836.7520 -27250.8072 308.5862 -49087.5592 -27071.6100 309.4968 -55.0034 -53.0716 311056.2966 11.1163 10.4769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44615000 PRESSURE: 44615500 102.348 140.562 -67.3575 140.562 255.046 -87.385 -67.3575 -87.385 -58.0287 GPRESSURE: 44615500 133.44 -13.5955 -249.563 71.2776 146.666 -8.38274 -38.9385 -114.117 127.168 PRESSAVG: 44615500 -13.4362 24.5029 53.2142 24.5029 48.1989 -13.2992 53.2142 -13.2992 23.0373 GPRESSAVG: 44615500 -12.2302 25.4932 54.6969 25.6709 45.5578 -14.2744 51.5502 -12.1497 25.5855 TIMING: 44615500 CPU: 30946.5, 0.00900014/step Wall: 30946.5, 0.00900014/step, 13.4615 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44615500 1922.9062 10406.7194 6886.7879 79.6403 -67680.8883 -597.3903 0.0000 0.0000 22262.8851 -26719.3397 314.6081 -48982.2248 -26547.1751 311.8216 99.7887 135.7583 310573.7786 19.2667 19.6377 PRESSURE: 44616000 -176.848 81.8187 -225.086 81.8187 -526.828 -153.367 -225.086 -153.367 -347.854 GPRESSURE: 44616000 -312.143 -184.534 -221.55 223.392 -371.646 -265.054 -30.2941 -277.345 -319.208 PRESSAVG: 44616000 8.09138 -33.2126 66.7442 -33.2126 76.5459 31.129 66.7442 31.129 38.9998 GPRESSAVG: 44616000 8.88897 -34.359 67.8516 -33.6976 78.0967 29.9473 67.7921 30.2967 38.0343 TIMING: 44616000 CPU: 30951, 0.00897561/step Wall: 30951, 0.00897561/step, 13.4235 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44616000 1920.5260 10423.9747 6923.7656 88.8819 -67646.7941 -721.8449 0.0000 0.0000 22151.8682 -26859.6225 313.0392 -49011.4907 -26686.4835 312.8084 -350.5101 -334.3324 311704.0725 41.2124 41.6733 PRESSURE: 44616500 -372.482 -14.4412 107.426 -14.4412 -268.812 374.269 107.426 374.269 -163.643 GPRESSURE: 44616500 -163.538 117.125 72.5903 65.2609 -269.532 155.331 17.9299 346.089 -300.029 PRESSAVG: 44616500 -60.9539 -40.4245 13.5145 -40.4245 15.1521 -105.812 13.5145 -105.812 -37.6584 GPRESSAVG: 44616500 -60.2229 -40.1933 11.8758 -41.3947 15.2928 -104.913 14.097 -104.492 -37.9854 TIMING: 44616500 CPU: 30955.5, 0.00901241/step Wall: 30955.5, 0.00901241/step, 13.4773 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44616500 1898.7245 10407.2899 6932.8965 91.2271 -67587.4179 -676.7778 0.0000 0.0000 22210.8776 -26723.1801 313.8731 -48934.0577 -26548.3722 312.5020 -268.3125 -244.3664 312664.2601 -27.8200 -27.6385 LDB: ============= START OF LOAD BALANCING ============== 30957.4 LDB: ============== END OF LOAD BALANCING =============== 30957.4 LDB: =============== DONE WITH MIGRATION ================ 30957.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30957.8 LDB: Largest compute 280 load 0.042699 is 14.3% of average load 0.299467 LDB: Average compute 0.011316 is 3.8% of average load 0.299467 LDB: TIME 30957.8 LOAD: AVG 0.299467 MAX 0.325046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30957.8 LOAD: AVG 0.299467 MAX 0.325046 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30957.8 LOAD: AVG 0.299467 MAX 0.317413 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30957.8 LDB: =============== DONE WITH MIGRATION ================ 30957.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44617000 159.033 -78.9958 -376.369 -78.9958 -420.306 -42.2918 -376.369 -42.2918 62.2374 GPRESSURE: 44617000 79.1754 56.1979 -217.023 -167.418 -192.988 -33.7831 -450.117 109.981 -10.1151 PRESSAVG: 44617000 -20.2976 19.7575 -12.2412 19.7575 12.8772 -56.4507 -12.2412 -56.4507 25.6915 GPRESSAVG: 44617000 -21.3278 20.8057 -10.6001 18.2578 12.5259 -55.0771 -9.91617 -57.8114 25.7124 TIMING: 44617000 CPU: 30960, 0.00903678/step Wall: 30960, 0.00903678/step, 13.5125 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44617000 1842.1892 10330.1570 6924.6093 83.8622 -67564.4218 -625.1690 0.0000 0.0000 22025.3555 -26983.4176 311.2514 -49008.7731 -26802.2556 312.4027 -66.3452 -41.3091 311990.9413 6.0903 5.6369 PRESSURE: 44617500 227.724 -268.845 -118.285 -268.845 -88.2843 -248.345 -118.285 -248.345 -191.202 GPRESSURE: 44617500 142.001 -52.4057 22.6533 -432.753 84.2873 -234.696 -129.77 -197.95 -228.491 PRESSAVG: 44617500 -1.84766 -1.11506 58.9001 -1.11506 38.6699 7.74421 58.9001 7.74421 4.47396 GPRESSAVG: 44617500 -1.40989 -0.54529 56.4241 0.745461 35.2295 7.83605 59.0961 6.33722 4.54705 TIMING: 44617500 CPU: 30964.5, 0.0090578/step Wall: 30964.5, 0.0090578/step, 13.5427 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44617500 1904.5797 10241.9749 6863.8905 92.0834 -67696.1275 -617.2358 0.0000 0.0000 21916.0650 -27294.7698 309.7070 -49210.8348 -27130.1995 310.5352 -17.2543 -0.7343 311735.1859 13.7654 12.7889 PRESSURE: 44618000 -34.8686 -228.642 234.918 -228.642 -363.184 31.6754 234.918 31.6754 196.775 GPRESSURE: 44618000 -96.2443 -340.593 372.537 -101.412 -69.5137 47.9629 69.1209 82.9928 43.1786 PRESSAVG: 44618000 -111.381 -6.38497 73.7168 -6.38497 53.2602 -21.8908 73.7168 -21.8908 -2.37383 GPRESSAVG: 44618000 -113.305 -6.7111 73.5415 -4.90578 53.7224 -22.5717 72.5748 -21.6479 -0.951456 TIMING: 44618000 CPU: 30969, 0.00899544/step Wall: 30969, 0.00899544/step, 13.4482 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44618000 1908.4283 10307.0198 6894.6699 73.6161 -67637.7956 -535.8573 0.0000 0.0000 21823.5628 -27166.3560 308.3998 -48989.9189 -26986.7046 309.8757 -67.0924 -40.8598 311891.3494 -20.1648 -20.1779 LDB: ============= START OF LOAD BALANCING ============== 30971.9 LDB: ============== END OF LOAD BALANCING =============== 30971.9 LDB: =============== DONE WITH MIGRATION ================ 30971.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30972.2 LDB: Largest compute 280 load 0.037908 is 12.6% of average load 0.301648 LDB: Average compute 0.011367 is 3.8% of average load 0.301648 LDB: TIME 30972.2 LOAD: AVG 0.301648 MAX 0.326861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30972.2 LOAD: AVG 0.301648 MAX 0.326861 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30972.2 LOAD: AVG 0.301648 MAX 0.319412 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30972.2 LDB: =============== DONE WITH MIGRATION ================ 30972.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44618500 -717.327 -109.448 230.687 -109.448 315.873 53.0078 230.687 53.0078 -120.9 GPRESSURE: 44618500 -772.491 -76.938 73.2435 91.148 187.347 -9.61068 70.1992 227.145 50.9093 PRESSAVG: 44618500 -32.9746 -2.24321 9.99431 -2.24321 89.2157 -59.1817 9.99431 -59.1817 9.60117 GPRESSAVG: 44618500 -33.2911 -3.52942 9.19322 -3.59327 90.3012 -59.7053 9.71103 -59.4084 10.1552 TIMING: 44618500 CPU: 30973.5, 0.00900305/step Wall: 30973.5, 0.00900305/step, 13.4583 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44618500 1837.9886 10409.2834 6925.0858 77.6258 -67687.2903 -727.9834 0.0000 0.0000 21859.1048 -27306.1852 308.9020 -49165.2900 -27140.2956 309.9442 -174.1179 -178.0781 311779.3893 21.9474 22.3884 PRESSURE: 44619000 235.49 -110.636 97.6228 -110.636 -84.153 84.5554 97.6228 84.5554 -183.594 GPRESSURE: 44619000 7.98741 -20.6751 20.0373 -168.838 146.849 21.1132 98.2793 56.235 -92.2075 PRESSAVG: 44619000 -1.2557 16.6281 -6.13906 16.6281 -31.156 -27.3502 -6.13906 -27.3502 -42.3018 GPRESSAVG: 44619000 -1.42202 15.5911 -5.02627 16.3827 -31.7419 -28.5839 -7.31906 -29.0672 -42.8689 TIMING: 44619000 CPU: 30978, 0.00895488/step Wall: 30978, 0.00895488/step, 13.3851 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44619000 1887.9843 10292.6929 6862.1547 88.6212 -67688.5815 -608.3797 0.0000 0.0000 21945.1284 -27220.3797 310.1177 -49165.5081 -27038.0067 309.2328 -10.7523 20.8762 311297.0611 -24.9045 -25.3443 PRESSURE: 44619500 -98.9367 -279.412 37.7025 -279.412 168.667 89.7547 37.7025 89.7547 -254.802 GPRESSURE: 44619500 -165.625 -344.858 76.7021 -148.006 410.297 333.063 -43.547 85.353 -338.54 PRESSAVG: 44619500 -43.9164 -8.43075 -6.42619 -8.43075 24.6083 -59.6661 -6.42619 -59.6661 2.28708 GPRESSAVG: 44619500 -42.9176 -9.38093 -8.83197 -6.99906 24.6924 -60.8986 -5.79421 -59.0545 1.60439 TIMING: 44619500 CPU: 30982.5, 0.00891402/step Wall: 30982.5, 0.00891402/step, 13.3227 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44619500 1899.8545 10224.9282 6853.5907 75.4017 -67835.6824 -387.5648 0.0000 0.0000 21956.5323 -27212.9398 310.2788 -49169.4721 -27035.4377 310.0049 -61.6905 -31.2893 311331.2096 -5.6737 -5.5403 LDB: ============= START OF LOAD BALANCING ============== 30986.2 LDB: ============== END OF LOAD BALANCING =============== 30986.2 LDB: =============== DONE WITH MIGRATION ================ 30986.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 30986.6 LDB: Largest compute 2548 load 0.041950 is 13.9% of average load 0.301243 LDB: Average compute 0.011391 is 3.8% of average load 0.301243 LDB: TIME 30986.6 LOAD: AVG 0.301243 MAX 0.325825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 30986.6 LOAD: AVG 0.301243 MAX 0.325825 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 30986.6 LOAD: AVG 0.301243 MAX 0.318201 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 30986.6 LDB: =============== DONE WITH MIGRATION ================ 30986.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44620000 WRITING COORDINATES TO RESTART FILE AT STEP 44620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44620000 -244.108 212.44 -160.304 212.44 388.236 -132.639 -160.304 -132.639 -95.3354 GPRESSURE: 44620000 -211.052 106.235 -143.784 93.9764 466.967 -108.676 45.056 -229.762 -218.958 PRESSAVG: 44620000 -47.3757 38.7245 43.7753 38.7245 15.5168 -37.1205 43.7753 -37.1205 13.7495 GPRESSAVG: 44620000 -44.6612 37.5188 45.0405 39.8023 14.9367 -36.8731 43.9356 -33.5755 15.738 TIMING: 44620000 CPU: 30987, 0.00899362/step Wall: 30987, 0.00899362/step, 13.4405 hours remaining, 3750.468750 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: 44620000 1902.2311 10491.3121 6894.8833 82.9932 -67992.5199 -463.6165 0.0000 0.0000 21723.6907 -27361.0259 306.9884 -49084.7167 -27200.9224 309.8279 16.2640 12.3192 310091.3365 -6.0365 -4.6622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44620000 PRESSURE: 44620500 -496.936 -234.933 -107.51 -234.933 -1060.14 -94.9055 -107.51 -94.9055 -514.032 GPRESSURE: 44620500 -568.786 -76.3525 -239.849 -289.898 -1033.46 -205.569 -134.745 50.4868 -374.788 PRESSAVG: 44620500 -6.989 46.607 19.1915 46.607 -3.5509 15.6907 19.1915 15.6907 13.9028 GPRESSAVG: 44620500 -8.106 46.6359 19.0465 48.2798 -4.93114 15.5055 19.1329 15.9695 15.5259 TIMING: 44620500 CPU: 30991.5, 0.00898955/step Wall: 30991.5, 0.00898955/step, 13.4331 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44620500 1925.9563 10325.5034 6919.7495 70.5411 -67609.2304 -886.2975 0.0000 0.0000 22082.1839 -27171.5936 312.0545 -49253.7775 -26997.5494 309.4016 -690.3682 -659.0118 310433.1825 1.1210 0.8296 PRESSURE: 44621000 105.436 149.883 394.551 149.883 -121.446 -45.2799 394.551 -45.2799 -889.383 GPRESSURE: 44621000 174.452 135.743 623.12 67.7784 -269.799 -72.6228 396.978 -160.389 -736.264 PRESSAVG: 44621000 21.2956 33.2747 9.86228 33.2747 -43.6964 -68.5825 9.86228 -68.5825 -5.08314 GPRESSAVG: 44621000 21.7364 33.99 11.1886 32.9623 -44.79 -67.8899 10.48 -67.373 -3.75254 TIMING: 44621000 CPU: 30995.9, 0.0089326/step Wall: 30995.9, 0.0089326/step, 13.3468 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44621000 1895.6744 10267.1440 6908.2154 100.6044 -67754.2065 -653.9038 0.0000 0.0000 22028.0057 -27208.4664 311.2889 -49236.4720 -27034.4282 309.2918 -301.7978 -277.2034 312295.2600 -9.1613 -8.9354 LDB: ============= START OF LOAD BALANCING ============== 31000.5 LDB: ============== END OF LOAD BALANCING =============== 31000.5 LDB: =============== DONE WITH MIGRATION ================ 31000.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31000.9 LDB: Largest compute 116 load 0.039426 is 13.1% of average load 0.300349 LDB: Average compute 0.011374 is 3.8% of average load 0.300349 LDB: TIME 31000.9 LOAD: AVG 0.300349 MAX 0.325434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31000.9 LOAD: AVG 0.300349 MAX 0.325434 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31000.9 LOAD: AVG 0.300349 MAX 0.31834 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31000.9 LDB: =============== DONE WITH MIGRATION ================ 31000.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44621500 195.53 153.198 128.149 153.198 44.6067 -278.293 128.149 -278.293 211.126 GPRESSURE: 44621500 232.244 121.74 222.928 12.6507 -54.6784 -359.31 -116.79 -380.982 293.779 PRESSAVG: 44621500 73.7136 -19.7582 75.2239 -19.7582 -87.8566 -43.1001 75.2239 -43.1001 -23.4632 GPRESSAVG: 44621500 74.0522 -18.2701 74.5838 -20.2142 -86.6836 -43.2862 75.2415 -43.2452 -24.7244 TIMING: 44621500 CPU: 31000.4, 0.00895121/step Wall: 31000.4, 0.00895121/step, 13.3734 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44621500 1815.9596 10311.4394 6912.1265 70.6234 -67811.2555 -620.0058 0.0000 0.0000 22070.4595 -27250.6531 311.8888 -49321.1126 -27074.0231 309.2451 150.4208 157.1148 311289.8190 -12.5354 -12.4519 PRESSURE: 44622000 -265.836 181.171 -168.519 181.171 -265.628 72.6646 -168.519 72.6646 192.116 GPRESSURE: 44622000 -159.175 294.311 -3.16939 319.056 -336.129 13.0178 -276.631 -52.9794 203.466 PRESSAVG: 44622000 49.0097 -74.3325 31.1083 -74.3325 -22.1121 -26.7151 31.1083 -26.7151 -15.9777 GPRESSAVG: 44622000 48.3451 -75.6514 32.0979 -75.7517 -21.9166 -27.6907 30.9694 -26.2365 -15.3387 TIMING: 44622000 CPU: 31004.9, 0.00896116/step Wall: 31004.9, 0.00896116/step, 13.387 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44622000 1849.8363 10366.2427 6918.2300 76.9508 -67696.5518 -548.0052 0.0000 0.0000 21745.3603 -27287.9369 307.2947 -49033.2972 -27124.5363 310.4300 -113.1161 -97.2792 311076.8326 3.6399 3.6966 PRESSURE: 44622500 -146.445 -139.852 374.002 -139.852 -153.902 -67.9519 374.002 -67.9519 590.011 GPRESSURE: 44622500 -24.985 -246.731 339.852 -251.159 -34.2897 -125.642 316.937 104.66 396.734 PRESSAVG: 44622500 -29.6733 -56.3614 19.3506 -56.3614 40.4133 -23.3989 19.3506 -23.3989 -1.3569 GPRESSAVG: 44622500 -28.6616 -55.6326 18.7409 -56.5965 38.1718 -23.1093 20.9866 -21.4428 0.684343 TIMING: 44622500 CPU: 31009.4, 0.00899996/step Wall: 31009.4, 0.00899996/step, 13.4437 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44622500 1882.0973 10339.9086 6903.2223 92.2463 -67769.2708 -476.4535 0.0000 0.0000 21960.8649 -27067.3849 310.3401 -49028.2498 -26894.0830 310.2932 96.5548 112.4864 310981.7362 3.1277 3.3982 LDB: ============= START OF LOAD BALANCING ============== 31014.9 LDB: ============== END OF LOAD BALANCING =============== 31014.9 LDB: =============== DONE WITH MIGRATION ================ 31014.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31015.3 LDB: Largest compute 2548 load 0.037940 is 12.6% of average load 0.301267 LDB: Average compute 0.011353 is 3.8% of average load 0.301267 LDB: TIME 31015.3 LOAD: AVG 0.301267 MAX 0.325619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31015.3 LOAD: AVG 0.301267 MAX 0.325619 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31015.3 LOAD: AVG 0.301267 MAX 0.317611 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31015.3 LDB: =============== DONE WITH MIGRATION ================ 31015.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44623000 -165.503 -310.945 33.5272 -310.945 -918.406 -249.874 33.5272 -249.874 391.894 GPRESSURE: 44623000 -122.663 -32.0653 32.3813 -373.525 -788.72 -250.106 111.622 -174.415 307.764 PRESSAVG: 44623000 -3.8748 -54.5425 69.8698 -54.5425 -22.6944 -13.7795 69.8698 -13.7795 8.92589 GPRESSAVG: 44623000 -4.85169 -53.5691 67.7137 -53.3202 -22.0087 -13.2412 71.0307 -13.8823 7.80501 TIMING: 44623000 CPU: 31013.9, 0.00904399/step Wall: 31013.9, 0.00904399/step, 13.5082 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44623000 1835.3808 10317.9460 6900.5869 75.4491 -67523.4654 -705.8178 0.0000 0.0000 21992.7339 -27107.1864 310.7904 -49099.9204 -26935.5059 310.5762 -230.6717 -201.2062 311414.6548 -5.8811 -6.3518 PRESSURE: 44623500 135.079 106.953 183.807 106.953 546.937 271.394 183.807 271.394 -138.692 GPRESSURE: 44623500 149.817 -1.92341 209.566 135.012 530.042 176.61 39.8348 126.671 -76.9382 PRESSAVG: 44623500 26.5488 -4.52218 28.7879 -4.52218 -13.9168 4.24522 28.7879 4.24522 -50.4381 GPRESSAVG: 44623500 25.2805 -6.14936 28.5366 -4.3442 -14.049 3.56858 29.7003 4.22001 -50.9378 TIMING: 44623500 CPU: 31018.4, 0.00899854/step Wall: 31018.4, 0.00899854/step, 13.4391 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44623500 1828.2745 10365.0917 6859.5769 89.5551 -67705.5897 -563.0799 0.0000 0.0000 22007.9436 -27118.2278 311.0054 -49126.1714 -26947.2125 310.7407 181.1081 200.9736 311998.0831 -12.6020 -13.2354 PRESSURE: 44624000 -189.099 -54.6999 -49.9843 -54.6999 -617.3 323.285 -49.9843 323.285 -338.688 GPRESSURE: 44624000 -255.484 52.3838 -105.919 -122.335 -481.942 328.35 64.1549 33.8507 -315.421 PRESSAVG: 44624000 -15.337 -41.9406 80.8813 -41.9406 -5.81713 13.0542 80.8813 13.0542 -12.3768 GPRESSAVG: 44624000 -15.285 -42.076 80.3408 -40.0237 -5.81299 11.3077 82.3352 12.7325 -12.3328 TIMING: 44624000 CPU: 31022.9, 0.00900594/step Wall: 31022.9, 0.00900594/step, 13.4489 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44624000 1958.3647 10425.0093 6879.7402 75.6807 -67550.9615 -723.0414 0.0000 0.0000 22063.3075 -26871.9006 311.7877 -48935.2081 -26701.4585 310.6765 -381.6955 -350.9491 312227.7889 -11.1770 -11.1436 PRESSURE: 44624500 354.784 -115.048 157.509 -115.048 345.032 -151.503 157.509 -151.503 550.861 GPRESSURE: 44624500 462.961 9.47333 294.168 -127.646 366.921 -192.495 89.136 -121.277 391.865 PRESSAVG: 44624500 -24.0839 2.69935 13.3607 2.69935 -5.05859 -34.0802 13.3607 -34.0802 -37.0344 GPRESSAVG: 44624500 -22.8276 1.07245 14.6133 2.9028 -5.26726 -35.7298 12.5761 -33.8083 -38.6878 TIMING: 44624500 CPU: 31027.4, 0.00903301/step Wall: 31027.4, 0.00903301/step, 13.488 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44624500 1913.2228 10390.4727 6881.5281 94.4898 -67647.1169 -485.0953 0.0000 0.0000 21934.8283 -26917.6705 309.9721 -48852.4989 -26748.4674 310.9332 416.8924 407.2492 311977.0927 -22.0590 -22.2609 LDB: ============= START OF LOAD BALANCING ============== 31029.4 LDB: ============== END OF LOAD BALANCING =============== 31029.4 LDB: =============== DONE WITH MIGRATION ================ 31029.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31029.7 LDB: Largest compute 280 load 0.039745 is 13.2% of average load 0.300869 LDB: Average compute 0.011338 is 3.8% of average load 0.300869 LDB: TIME 31029.7 LOAD: AVG 0.300869 MAX 0.321464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31029.7 LOAD: AVG 0.300869 MAX 0.321464 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31029.7 LOAD: AVG 0.300869 MAX 0.318867 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31029.8 LDB: =============== DONE WITH MIGRATION ================ 31029.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44625000 355.818 410.254 -241.854 410.254 69.7157 -201.222 -241.854 -201.222 171.35 GPRESSURE: 44625000 389.77 330.627 -270.569 484.315 31.769 -70.1843 -271.301 -240.216 250.017 PRESSAVG: 44625000 -19.4331 1.33076 13.491 1.33076 4.68419 -44.2892 13.491 -44.2892 34.778 GPRESSAVG: 44625000 -19.4186 2.82803 13.2247 2.76975 4.07352 -43.8 13.8051 -43.9074 35.0155 TIMING: 44625000 CPU: 31031.9, 0.00898603/step Wall: 31031.9, 0.00898603/step, 13.4166 hours remaining, 3750.468750 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: 44625000 1846.2316 10373.7616 6856.2605 81.3842 -67592.7176 -631.4598 0.0000 0.0000 21852.1787 -27214.3608 308.8042 -49066.5395 -27050.4911 310.8726 198.9610 223.8522 311839.2318 6.6764 6.5568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44625000 WRITING COORDINATES TO DCD FILE AT STEP 44625000 WRITING COORDINATES TO RESTART FILE AT STEP 44625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44625500 97.2514 -202.252 -147.278 -202.252 -360.292 6.78237 -147.278 6.78237 484.653 GPRESSURE: 44625500 86.2878 -150.072 -173.286 -119.178 -348.381 181.894 -80.3755 39.4295 591.15 PRESSAVG: 44625500 44.1818 -79.2549 39.6057 -79.2549 -88.0525 -48.0052 39.6057 -48.0052 -11.7995 GPRESSAVG: 44625500 42.4575 -79.6886 41.764 -79.5097 -86.6311 -47.388 38.771 -50.4063 -14.0911 TIMING: 44625500 CPU: 31036.4, 0.00890095/step Wall: 31036.4, 0.00890095/step, 13.2884 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44625500 1880.6352 10284.9346 6910.3658 79.5344 -67683.9390 -659.7882 0.0000 0.0000 21948.0163 -27240.2408 310.1585 -49188.2571 -27070.3451 309.6467 73.8708 109.6856 311627.6700 -18.5568 -19.4216 PRESSURE: 44626000 515.393 -158.367 -176.934 -158.367 206.272 -336.601 -176.934 -336.601 168.801 GPRESSURE: 44626000 580.124 -30.5024 -347.957 -244.508 206.43 -385.534 39.144 -537.346 146.59 PRESSAVG: 44626000 29.7015 -31.7088 -13.5984 -31.7088 -42.8742 -42.3601 -13.5984 -42.3601 9.11184 GPRESSAVG: 44626000 28.108 -31.3339 -14.1908 -32.937 -41.7407 -43.8624 -12.2814 -44.3738 8.57862 TIMING: 44626000 CPU: 31040.8, 0.00889277/step Wall: 31040.8, 0.00889276/step, 13.2749 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44626000 1871.4540 10378.2908 6885.5781 83.1674 -67990.6158 -507.8178 0.0000 0.0000 22026.2549 -27253.6885 311.2641 -49279.9435 -27080.1993 309.6199 296.8217 311.0479 311519.5108 -1.3536 -1.6847 LDB: ============= START OF LOAD BALANCING ============== 31043.7 LDB: ============== END OF LOAD BALANCING =============== 31043.7 LDB: =============== DONE WITH MIGRATION ================ 31043.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31044 LDB: Largest compute 280 load 0.040708 is 13.6% of average load 0.300111 LDB: Average compute 0.011305 is 3.8% of average load 0.300111 LDB: TIME 31044 LOAD: AVG 0.300111 MAX 0.335266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31044 LOAD: AVG 0.300111 MAX 0.335266 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31044 LOAD: AVG 0.300111 MAX 0.318043 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31044 LDB: =============== DONE WITH MIGRATION ================ 31044 Info: useSync: 1 useProxySync: 0 PRESSURE: 44626500 -95.8959 12.6029 256.612 12.6029 127.654 -400.15 256.612 -400.15 366.033 GPRESSURE: 44626500 70.0779 184.097 370.562 56.9074 93.4413 -397.983 -15.7132 -304.596 296.189 PRESSAVG: 44626500 45.036 -39.3103 3.67246 -39.3103 -22.5238 -25.5843 3.67246 -25.5843 -24.034 GPRESSAVG: 44626500 44.486 -36.7913 3.11217 -40.0167 -22.1606 -25.1183 2.78871 -25.2056 -25.9823 TIMING: 44626500 CPU: 31045.3, 0.008954/step Wall: 31045.3, 0.008954/step, 13.3651 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44626500 1899.4182 10376.2527 6902.4032 79.2393 -67551.0333 -788.8351 0.0000 0.0000 21829.4810 -27253.0740 308.4834 -49082.5549 -27080.0787 310.5036 132.5972 153.2361 311155.7574 -0.5073 -1.2190 PRESSURE: 44627000 -429.061 -173.528 -179.662 -173.528 -110.195 79.6382 -179.662 79.6382 -1.00188 GPRESSURE: 44627000 -354.854 122.538 -42.044 -266.179 -233.088 189.198 -221.042 78.8005 88.5518 PRESSAVG: 44627000 -11.589 -21.145 -34.4963 -21.145 -27.3965 22.3067 -34.4963 22.3067 16.2633 GPRESSAVG: 44627000 -13.2914 -21.851 -34.2033 -20.8711 -28.2821 19.3887 -31.243 20.0887 17.4341 TIMING: 44627000 CPU: 31049.7, 0.00891148/step Wall: 31049.7, 0.00891148/step, 13.3004 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44627000 1830.3484 10315.4671 6912.6809 79.7977 -67603.1978 -641.9593 0.0000 0.0000 21931.2070 -27175.6561 309.9210 -49106.8630 -27001.4699 310.2233 -180.0859 -166.4635 312486.9468 -7.5741 -8.0465 PRESSURE: 44627500 254.657 -37.9895 26.1844 -37.9895 64.6225 317.712 26.1844 317.712 -201.939 GPRESSURE: 44627500 221.717 28.7403 -92.72 -139.585 255.401 143.279 0.691716 200.431 -273.907 PRESSAVG: 44627500 -47.8012 -34.4877 -0.826308 -34.4877 6.03799 5.91041 -0.826308 5.91041 1.16058 GPRESSAVG: 44627500 -47.188 -35.3672 -0.729237 -32.0492 6.4858 7.99145 -2.28387 6.3517 -0.0193438 TIMING: 44627500 CPU: 31054.2, 0.00890651/step Wall: 31054.2, 0.00890651/step, 13.2917 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44627500 1864.4268 10364.8746 6958.2462 89.2304 -67728.7140 -592.9244 0.0000 0.0000 21738.4062 -27306.4543 307.1964 -49044.8605 -27134.1524 308.8795 39.1137 67.7371 312348.1504 -13.5342 -13.5738 LDB: ============= START OF LOAD BALANCING ============== 31057.9 LDB: ============== END OF LOAD BALANCING =============== 31057.9 LDB: =============== DONE WITH MIGRATION ================ 31057.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31058.3 LDB: Largest compute 100 load 0.038574 is 12.8% of average load 0.300805 LDB: Average compute 0.011309 is 3.8% of average load 0.300805 LDB: TIME 31058.3 LOAD: AVG 0.300805 MAX 0.321541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31058.3 LOAD: AVG 0.300805 MAX 0.321541 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31058.3 LOAD: AVG 0.300805 MAX 0.318801 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31058.3 LDB: =============== DONE WITH MIGRATION ================ 31058.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44628000 -463.589 -208.991 246.132 -208.991 -534.041 -75.5785 246.132 -75.5785 -446.653 GPRESSURE: 44628000 -267.047 -223.864 119.437 -168.798 -543.914 -25.0253 350.821 -55.0727 -544.071 PRESSAVG: 44628000 -24.6265 -109.834 19.716 -109.834 -1.12147 23.3362 19.716 23.3362 -20.7036 GPRESSAVG: 44628000 -23.1256 -111.056 21.2179 -109.286 -1.19337 22.881 18.6076 23.6533 -19.3013 TIMING: 44628000 CPU: 31058.7, 0.00898641/step Wall: 31058.7, 0.00898641/step, 13.4097 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44628000 1827.4102 10287.3319 6894.0609 78.8145 -67485.7751 -728.0978 0.0000 0.0000 21810.7151 -27315.5402 308.2182 -49126.2554 -27154.0668 309.7752 -481.4278 -451.6772 311329.5185 -15.4838 -14.5401 PRESSURE: 44628500 -459.753 -184.371 69.3857 -184.371 23.8637 -27.3846 69.3857 -27.3846 -142.64 GPRESSURE: 44628500 -375.499 -167.472 -194.86 -12.7023 43.6365 112.791 129.675 -17.5291 -190.55 PRESSAVG: 44628500 -7.16233 -101.867 79.8296 -101.867 17.1239 -31.4755 79.8296 -31.4755 -19.18 GPRESSAVG: 44628500 -6.05335 -100.201 78.2754 -102.559 15.6064 -29.5102 81.4914 -30.7901 -17.9419 TIMING: 44628500 CPU: 31063.2, 0.00895778/step Wall: 31063.2, 0.00895778/step, 13.3658 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44628500 1893.3771 10378.1894 6962.8087 85.0717 -67623.2897 -754.7645 0.0000 0.0000 21903.5304 -27155.0768 309.5298 -49058.6072 -26984.5674 309.7836 -192.8430 -174.1375 309822.0740 -3.0728 -2.7963 PRESSURE: 44629000 468.204 -495.412 410.694 -495.412 95.6583 45.208 410.694 45.208 242.609 GPRESSURE: 44629000 609.758 -499.153 450.078 -525.162 215.754 -10.71 268.209 137.356 -0.00570368 PRESSAVG: 44629000 -40.7523 -95.628 0.976163 -95.628 25.6267 -16.7077 0.976163 -16.7077 17.9856 GPRESSAVG: 44629000 -43.1404 -94.3736 0.530325 -94.8164 27.1101 -17.0967 1.78867 -18.1985 16.1818 TIMING: 44629000 CPU: 31067.6, 0.00888916/step Wall: 31067.6, 0.00888916/step, 13.2621 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44629000 1876.7040 10295.7379 6923.3221 83.6211 -67681.8989 -546.2225 0.0000 0.0000 22001.8979 -27046.8384 310.9199 -49048.7363 -26880.5595 310.6113 268.8239 275.1688 312203.3080 0.9534 0.0505 LDB: ============= START OF LOAD BALANCING ============== 31072.3 LDB: ============== END OF LOAD BALANCING =============== 31072.3 LDB: =============== DONE WITH MIGRATION ================ 31072.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31072.6 LDB: Largest compute 2533 load 0.038172 is 12.6% of average load 0.302136 LDB: Average compute 0.011367 is 3.8% of average load 0.302136 LDB: TIME 31072.6 LOAD: AVG 0.302136 MAX 0.32397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31072.6 LOAD: AVG 0.302136 MAX 0.32397 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31072.6 LOAD: AVG 0.302136 MAX 0.319515 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31072.6 LDB: =============== DONE WITH MIGRATION ================ 31072.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44629500 -379.744 17.7236 -55.2537 17.7236 385.216 -235.786 -55.2537 -235.786 -299.688 GPRESSURE: 44629500 -314.761 270.86 -102.675 -120.532 321.712 -300.6 -30.7717 -162.293 -274.314 PRESSAVG: 44629500 -35.606 -40.9012 84.0915 -40.9012 32.2654 -12.9459 84.0915 -12.9459 5.28271 GPRESSAVG: 44629500 -36.6936 -40.6004 85.2418 -41.1378 32.0633 -14.5463 83.9941 -13.0052 4.69892 TIMING: 44629500 CPU: 31072.1, 0.00895678/step Wall: 31072.1, 0.00895678/step, 13.3618 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44629500 1906.4801 10337.4260 6930.1131 78.3298 -67539.1116 -697.0416 0.0000 0.0000 21848.0587 -27135.7455 308.7459 -48983.8042 -26964.7812 310.2315 -98.0723 -89.1214 311606.0620 0.6474 0.0229 WRITING COORDINATES TO DCD FILE AT STEP 44630000 WRITING COORDINATES TO RESTART FILE AT STEP 44630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44630000 362.002 13.171 -126.905 13.171 -635.428 -214.226 -126.905 -214.226 219.93 GPRESSURE: 44630000 186.048 146.085 -196.514 -46.6875 -463.138 -22.9841 -164.907 -318.009 210.114 PRESSAVG: 44630000 -83.8879 -66.4607 -10.0906 -66.4607 60.4969 -7.94211 -10.0906 -7.94211 -19.3635 GPRESSAVG: 44630000 -86.0836 -68.0742 -12.278 -65.0119 60.1468 -7.90493 -10.0272 -7.95406 -19.0673 TIMING: 44630000 CPU: 31076.5, 0.00888274/step Wall: 31076.5, 0.00888274/step, 13.2501 hours remaining, 3750.468750 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: 44630000 1897.0716 10484.8098 6885.1458 80.7762 -67580.7170 -731.2372 0.0000 0.0000 22089.6315 -26874.5193 312.1597 -48964.1508 -26705.1385 311.5496 -17.8322 -22.3253 311169.7921 -14.2515 -15.0014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44630000 PRESSURE: 44630500 189.097 -327.347 374.1 -327.347 444.328 -136.347 374.1 -136.347 519.809 GPRESSURE: 44630500 376.849 -314.963 398.358 -317.953 331.938 -139.988 353.428 83.1552 492.681 PRESSAVG: 44630500 -6.67759 -41.6449 -40.6656 -41.6449 -29.4464 -23.3572 -40.6656 -23.3572 -1.5012 GPRESSAVG: 44630500 -6.15488 -41.731 -39.174 -40.5044 -29.4264 -25.1331 -40.5684 -22.2495 -1.20064 TIMING: 44630500 CPU: 31081, 0.008877/step Wall: 31081, 0.008877/step, 13.2403 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44630500 1902.8398 10384.8626 6902.2515 78.0989 -67671.5802 -537.5261 0.0000 0.0000 21938.2038 -27002.8498 310.0198 -48941.0536 -26831.2819 311.2768 384.4114 400.4892 310852.3585 -12.5417 -12.2607 LDB: ============= START OF LOAD BALANCING ============== 31086.5 LDB: ============== END OF LOAD BALANCING =============== 31086.5 LDB: =============== DONE WITH MIGRATION ================ 31086.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31086.8 LDB: Largest compute 116 load 0.036914 is 12.2% of average load 0.302204 LDB: Average compute 0.011403 is 3.8% of average load 0.302204 LDB: TIME 31086.9 LOAD: AVG 0.302204 MAX 0.326364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31086.9 LOAD: AVG 0.302204 MAX 0.326364 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31086.9 LOAD: AVG 0.302204 MAX 0.319389 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31086.9 LDB: =============== DONE WITH MIGRATION ================ 31086.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44631000 -111.554 -273.661 -379.866 -273.661 -7.78404 -127.755 -379.866 -127.755 -812.753 GPRESSURE: 44631000 -109.865 -293.349 -417.825 -253.27 -55.2313 -400.556 -345.257 -90.7172 -753.182 PRESSAVG: 44631000 14.6189 -27.3629 -10.0745 -27.3629 39.5385 -23.0507 -10.0745 -23.0507 -12.2323 GPRESSAVG: 44631000 14.9761 -28.968 -10.6088 -26.0729 37.9231 -24.5426 -10.9975 -23.1826 -10.8664 TIMING: 44631000 CPU: 31085.5, 0.00895089/step Wall: 31085.5, 0.00895089/step, 13.3493 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44631000 1851.0416 10277.4228 6818.5001 82.6900 -67892.4330 -705.5254 0.0000 0.0000 22068.3521 -27499.9517 311.8590 -49568.3039 -27328.6357 310.1268 -310.6970 -306.0926 309819.8150 13.9750 14.0109 PRESSURE: 44631500 91.3507 -326.08 95.608 -326.08 111.12 423.414 95.608 423.414 -158.255 GPRESSURE: 44631500 138.023 -395.867 236.896 -365.354 24.4411 381.347 143.91 274.281 -101.388 PRESSAVG: 44631500 4.65919 -53.4178 -9.59228 -53.4178 -13.3145 34.3584 -9.59228 34.3584 24.7322 GPRESSAVG: 44631500 5.38735 -51.8007 -8.48442 -55.9975 -13.923 35.832 -10.6594 33.1433 25.0012 TIMING: 44631500 CPU: 31089.9, 0.00897438/step Wall: 31089.9, 0.00897438/step, 13.383 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44631500 1874.3906 10304.3778 6915.7192 76.3728 -67595.4530 -849.4054 0.0000 0.0000 22026.9214 -27247.0766 311.2735 -49273.9980 -27069.6415 309.8790 14.7384 20.3589 310115.0754 5.3590 5.4885 PRESSURE: 44632000 -269.831 121.877 -35.9395 121.877 -270.759 -412.215 -35.9395 -412.215 -88.218 GPRESSURE: 44632000 -433.379 172.265 -95.2189 -108.186 -278.17 -387.774 6.6401 -163.204 54.6477 PRESSAVG: 44632000 -68.9914 -49.8504 -25.8758 -49.8504 39.329 -12.4383 -25.8758 -12.4383 12.23 GPRESSAVG: 44632000 -68.3949 -51.8726 -25.5585 -46.4522 40.5789 -13.9459 -23.819 -13.3595 13.2671 TIMING: 44632000 CPU: 31094.4, 0.00895071/step Wall: 31094.4, 0.00895071/step, 13.3465 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44632000 1792.2682 10373.3911 6876.1214 78.9732 -67664.1633 -788.3875 0.0000 0.0000 21965.1594 -27366.6375 310.4008 -49331.7969 -27191.1491 309.7294 -209.6026 -218.9671 310564.5096 -5.8108 -4.8496 PRESSURE: 44632500 314.002 -199.617 -270.353 -199.617 -70.483 -134.437 -270.353 -134.437 317.663 GPRESSURE: 44632500 229.175 -147.062 -252.738 -53.2712 1.1172 -201.007 -102.475 -15.07 382.72 PRESSAVG: 44632500 44.1378 43.1387 28.7944 43.1387 2.85338 -29.1996 28.7944 -29.1996 -17.3403 GPRESSAVG: 44632500 46.4335 42.5365 27.6019 41.9978 2.51715 -28.5252 26.626 -26.3832 -18.1196 TIMING: 44632500 CPU: 31098.9, 0.00895146/step Wall: 31098.9, 0.00895146/step, 13.3464 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44632500 1880.7026 10171.4680 6925.9322 81.5463 -67859.3045 -591.8808 0.0000 0.0000 21794.5548 -27596.9813 307.9899 -49391.5362 -27421.0808 309.3683 187.0604 204.3374 310605.6971 9.8836 10.2770 LDB: ============= START OF LOAD BALANCING ============== 31100.8 LDB: ============== END OF LOAD BALANCING =============== 31100.8 LDB: =============== DONE WITH MIGRATION ================ 31100.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31101.2 LDB: Largest compute 280 load 0.042590 is 14.1% of average load 0.302655 LDB: Average compute 0.011366 is 3.8% of average load 0.302655 LDB: TIME 31101.2 LOAD: AVG 0.302655 MAX 0.325368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31101.2 LOAD: AVG 0.302655 MAX 0.325368 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31101.2 LOAD: AVG 0.302655 MAX 0.319407 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31101.2 LDB: =============== DONE WITH MIGRATION ================ 31101.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44633000 42.5846 57.6422 -80.9183 57.6422 347.028 105.402 -80.9183 105.402 321.907 GPRESSURE: 44633000 -30.1299 -30.4338 4.96887 7.1644 482.766 74.4946 -231.994 -32.1835 318.629 PRESSAVG: 44633000 41.8763 19.4157 -21.5629 19.4157 -47.0603 7.85181 -21.5629 7.85181 24.5569 GPRESSAVG: 44633000 42.4437 17.6803 -20.9449 18.8375 -47.3829 8.43199 -22.8215 8.19413 23.3945 TIMING: 44633000 CPU: 31103.4, 0.0090439/step Wall: 31103.4, 0.00904391/step, 13.483 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44633000 1836.9951 10444.0999 6898.4556 79.8305 -68063.1556 -539.0841 0.0000 0.0000 22064.4283 -27278.4304 311.8036 -49342.8586 -27111.3153 308.6714 237.1731 257.0881 310305.7202 6.4576 6.1518 PRESSURE: 44633500 211.976 -393.813 115.145 -393.813 -348.854 -60.8347 115.145 -60.8347 -319.52 GPRESSURE: 44633500 260.907 -494.446 170.846 -167.223 -342.701 46.3898 206.611 -220.058 -358.495 PRESSAVG: 44633500 47.5533 -33.6518 -113.248 -33.6518 7.11653 12.2879 -113.248 12.2879 -3.31416 GPRESSAVG: 44633500 47.8245 -32.5278 -114.328 -32.8566 6.39757 11.5922 -112.119 10.7743 -4.11849 TIMING: 44633500 CPU: 31107.9, 0.00895586/step Wall: 31107.9, 0.00895585/step, 13.3504 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44633500 1854.4652 10307.6143 6880.4373 84.5119 -67904.1261 -584.0156 0.0000 0.0000 22083.5460 -27277.5670 312.0737 -49361.1130 -27092.8894 310.3051 -152.1326 -146.7630 310577.4159 17.1186 16.7012 PRESSURE: 44634000 505.072 -21.2657 -69.9292 -21.2657 630.973 -124.509 -69.9292 -124.509 661.725 GPRESSURE: 44634000 482.177 35.9367 -232.328 157.614 567.606 -140.856 26.3088 22.7257 741.044 PRESSAVG: 44634000 59.9455 -20.4401 -26.112 -20.4401 -34.9426 25.6847 -26.112 25.6847 24.3851 GPRESSAVG: 44634000 59.0457 -18.0881 -27.8025 -19.3544 -35.8177 25.9634 -26.2941 27.8651 21.2264 TIMING: 44634000 CPU: 31112.4, 0.00893119/step Wall: 31112.4, 0.00893119/step, 13.3124 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44634000 1884.9690 10277.3953 6947.6849 78.1246 -67791.3261 -456.9334 0.0000 0.0000 21958.5507 -27101.5349 310.3074 -49060.0856 -26919.0481 310.5571 599.2567 596.9424 310242.7693 16.4627 14.8181 LDB: ============= START OF LOAD BALANCING ============== 31115.2 LDB: ============== END OF LOAD BALANCING =============== 31115.2 LDB: =============== DONE WITH MIGRATION ================ 31115.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31115.6 LDB: Largest compute 2548 load 0.037877 is 12.6% of average load 0.301551 LDB: Average compute 0.011386 is 3.8% of average load 0.301551 LDB: TIME 31115.6 LOAD: AVG 0.301551 MAX 0.323163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31115.6 LOAD: AVG 0.301551 MAX 0.323163 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31115.6 LOAD: AVG 0.301551 MAX 0.318768 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31115.6 LDB: =============== DONE WITH MIGRATION ================ 31115.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44634500 178.429 -68.2384 -202.45 -68.2384 571.623 184.061 -202.45 184.061 23.524 GPRESSURE: 44634500 94.3638 -92.4827 -55.4383 -32.4622 560.456 171.821 -159.648 607.594 200.391 PRESSAVG: 44634500 46.1223 13.6811 -14.0384 13.6811 6.97251 13.1105 -14.0384 13.1105 30.8598 GPRESSAVG: 44634500 46.3868 13.1121 -13.1373 11.7744 7.274 12.8963 -14.0252 12.1626 30.7227 TIMING: 44634500 CPU: 31116.8, 0.0089796/step Wall: 31116.8, 0.0089796/step, 13.3833 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44634500 1813.9979 10358.8444 6869.9477 71.8810 -67856.0485 -702.1026 0.0000 0.0000 21924.2495 -27519.2306 309.8226 -49443.4801 -27348.4170 309.2070 257.8589 285.0704 309893.1929 27.9849 28.1278 WRITING COORDINATES TO DCD FILE AT STEP 44635000 WRITING COORDINATES TO RESTART FILE AT STEP 44635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44635000 329.547 -126.309 -158.403 -126.309 13.0867 -109.845 -158.403 -109.845 356.623 GPRESSURE: 44635000 311.663 -136.3 -71.8901 -76.263 66.2684 -90.3558 -185.412 -78.0304 336.065 PRESSAVG: 44635000 -31.8356 -61.4093 -12.0143 -61.4093 10.1162 -31.7422 -12.0143 -31.7422 -3.07813 GPRESSAVG: 44635000 -30.8828 -59.559 -11.6031 -62.9396 10.6788 -29.6541 -14.6782 -32.3935 -3.44019 TIMING: 44635000 CPU: 31121.3, 0.00896864/step Wall: 31121.3, 0.00896864/step, 13.3658 hours remaining, 3750.468750 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: 44635000 1813.8222 10270.4201 6851.2939 79.9335 -67697.3082 -673.9162 0.0000 0.0000 22025.9405 -27329.8142 311.2597 -49355.7547 -27162.1081 308.8068 233.0855 237.9989 309729.9166 -8.2658 -7.8814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44635000 PRESSURE: 44635500 250.689 -258.066 -323.222 -258.066 431.904 -41.8537 -323.222 -41.8537 -153.4 GPRESSURE: 44635500 229.701 -397.45 -323.096 -310.98 322.306 -94.5962 -290.972 -131.79 84.8734 PRESSAVG: 44635500 -1.12638 -41.7342 -19.4982 -41.7342 -3.13498 1.20323 -19.4982 1.20323 48.197 GPRESSAVG: 44635500 0.876241 -39.6507 -19.3327 -41.0049 -2.7664 0.0934439 -18.1367 -0.581165 46.3296 TIMING: 44635500 CPU: 31125.8, 0.00899413/step Wall: 31125.8, 0.00899413/step, 13.4025 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44635500 1898.1689 10234.3620 6871.0424 82.5466 -67644.4377 -791.1206 0.0000 0.0000 21917.2138 -27432.2245 309.7232 -49349.4383 -27267.0843 309.4991 176.3976 212.2936 309450.1447 14.6452 14.8132 LDB: ============= START OF LOAD BALANCING ============== 31129.6 LDB: ============== END OF LOAD BALANCING =============== 31129.6 LDB: =============== DONE WITH MIGRATION ================ 31129.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31129.9 LDB: Largest compute 2506 load 0.037266 is 12.4% of average load 0.301276 LDB: Average compute 0.011373 is 3.8% of average load 0.301276 LDB: TIME 31130 LOAD: AVG 0.301276 MAX 0.324478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31130 LOAD: AVG 0.301276 MAX 0.324478 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31130 LOAD: AVG 0.301276 MAX 0.31927 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31130 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31130 PRESSURE: 44636000 -382.16 237.148 45.7449 237.148 214.362 188.19 45.7449 188.19 319.074 GPRESSURE: 44636000 -218.014 206.823 21.0672 260.709 90.1798 37.3871 141.132 212.161 250.982 PRESSAVG: 44636000 -19.5185 -28.2659 53.6102 -28.2659 10.0012 74.4715 53.6102 74.4715 2.21613 GPRESSAVG: 44636000 -20.7235 -27.4652 53.6555 -29.8821 7.86113 73.4645 53.3444 75.562 4.12933 TIMING: 44636000 CPU: 31130.3, 0.00902018/step Wall: 31130.3, 0.00902018/step, 13.4401 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44636000 1841.3278 10360.5288 6947.4710 86.4497 -67689.0122 -647.6823 0.0000 0.0000 21703.9492 -27396.9679 306.7095 -49100.9171 -27236.2604 309.0604 50.4257 41.0491 310048.4307 -2.4337 -2.9110 PRESSURE: 44636500 53.3895 17.9877 -41.8997 17.9877 110.951 60.4949 -41.8997 60.4949 60.0712 GPRESSURE: 44636500 42.972 59.7121 59.9868 -144.819 83.8923 -88.7381 -96.0536 20.3198 173.34 PRESSAVG: 44636500 58.2205 -46.6128 56.2576 -46.6128 0.159574 30.8484 56.2576 30.8484 -8.1994 GPRESSAVG: 44636500 58.2724 -45.3721 55.5789 -48.8779 2.16558 30.3514 55.7964 28.4053 -8.15634 TIMING: 44636500 CPU: 31134.8, 0.00894712/step Wall: 31134.8, 0.00894712/step, 13.33 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44636500 1838.9360 10452.4541 6922.6182 81.7677 -67647.5761 -788.2701 0.0000 0.0000 21914.5751 -27225.4951 309.6859 -49140.0702 -27062.2078 310.1194 74.8038 100.0683 309947.6475 16.7269 17.4272 PRESSURE: 44637000 46.5658 32.3078 -326.792 32.3078 375.886 -139.967 -326.792 -139.967 336.987 GPRESSURE: 44637000 48.6467 -64.5791 -241.436 -142.578 490.064 -93.3152 -105.951 -119.334 220.308 PRESSAVG: 44637000 -8.73486 -53.9448 -47.1738 -53.9448 5.08271 -27.52 -47.1738 -27.52 7.48726 GPRESSAVG: 44637000 -8.49978 -53.7166 -46.0507 -52.89 4.66331 -27.8087 -46.3261 -26.2802 8.84865 TIMING: 44637000 CPU: 31139.3, 0.00894878/step Wall: 31139.3, 0.00894878/step, 13.3312 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44637000 1864.7180 10341.3028 6984.2517 86.0690 -68114.1444 -460.7185 0.0000 0.0000 21832.5033 -27466.0179 308.5261 -49298.5212 -27287.3542 309.2708 253.1462 253.0063 311446.4017 1.2784 1.6707 LDB: ============= START OF LOAD BALANCING ============== 31143.9 LDB: ============== END OF LOAD BALANCING =============== 31143.9 LDB: =============== DONE WITH MIGRATION ================ 31143.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31144.2 LDB: Largest compute 280 load 0.040078 is 13.3% of average load 0.301029 LDB: Average compute 0.011361 is 3.8% of average load 0.301029 LDB: TIME 31144.2 LOAD: AVG 0.301029 MAX 0.329522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31144.2 LOAD: AVG 0.301029 MAX 0.329522 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31144.3 LOAD: AVG 0.301029 MAX 0.319024 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31144.3 LDB: =============== DONE WITH MIGRATION ================ 31144.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44637500 -44.5002 145.279 43.6183 145.279 -260.31 -224.428 43.6183 -224.428 294.617 GPRESSURE: 44637500 -54.4056 251.646 -20.2807 227.995 -241.022 -216.528 -29.1081 -96.9048 349.154 PRESSAVG: 44637500 -10.3035 -45.1938 28.2688 -45.1938 2.84873 19.9823 28.2688 19.9823 32.2767 GPRESSAVG: 44637500 -11.1199 -42.4719 25.097 -44.398 3.42565 21.5455 25.9869 20.6295 32.7468 TIMING: 44637500 CPU: 31143.7, 0.0089171/step Wall: 31143.7, 0.0089171/step, 13.2828 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44637500 1869.8933 10281.7064 6943.0944 82.5654 -68073.6168 -598.1961 0.0000 0.0000 22012.1242 -27482.4292 311.0644 -49494.5534 -27304.6971 309.2258 -3.3978 17.9086 309717.0275 8.2740 8.3509 PRESSURE: 44638000 95.8934 -77.3735 -95.4183 -77.3735 48.6119 3.9516 -95.4183 3.9516 491.83 GPRESSURE: 44638000 155.333 -4.6812 -32.0881 126.415 92.8138 95.0031 -244.451 -311.8 475.385 PRESSAVG: 44638000 12.764 11.5875 -25.7018 11.5875 -2.08474 19.9278 -25.7018 19.9278 10.3303 GPRESSAVG: 44638000 15.4829 10.1418 -25.6136 11.1333 -4.47272 21.1853 -26.0552 18.5423 11.1057 TIMING: 44638000 CPU: 31148.2, 0.00894482/step Wall: 31148.2, 0.00894482/step, 13.3228 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44638000 1870.1946 10247.3316 6834.2529 83.2362 -67661.7815 -720.7047 0.0000 0.0000 22076.4381 -27271.0328 311.9733 -49347.4709 -27098.7162 309.0668 212.1119 241.1772 311900.5888 7.0032 7.3720 PRESSURE: 44638500 -87.5542 -184.971 -134.849 -184.971 335.799 256.934 -134.849 256.934 422.597 GPRESSURE: 44638500 -187.68 -51.286 -142.42 -165.121 455.529 66.2442 -319.734 432.821 442.856 PRESSAVG: 44638500 58.877 -74.6207 -16.7666 -74.6207 -113.123 -46.445 -16.7666 -46.445 -1.018 GPRESSAVG: 44638500 56.6259 -74.0702 -17.621 -73.544 -110.481 -49.3394 -17.5499 -47.999 -1.31053 TIMING: 44638500 CPU: 31152.7, 0.00898122/step Wall: 31152.7, 0.00898122/step, 13.3758 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44638500 1888.8115 10304.3770 6925.7448 92.7047 -67576.1134 -804.2260 0.0000 0.0000 21856.4033 -27312.2982 308.8639 -49168.7015 -27142.7110 309.4084 223.6139 236.9018 310369.0820 -18.4214 -18.3885 LDB: ============= START OF LOAD BALANCING ============== 31158.3 LDB: ============== END OF LOAD BALANCING =============== 31158.3 LDB: =============== DONE WITH MIGRATION ================ 31158.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31158.6 LDB: Largest compute 2548 load 0.041383 is 13.7% of average load 0.301581 LDB: Average compute 0.011390 is 3.8% of average load 0.301581 LDB: TIME 31158.6 LOAD: AVG 0.301581 MAX 0.328276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31158.6 LOAD: AVG 0.301581 MAX 0.328276 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31158.6 LOAD: AVG 0.301581 MAX 0.318354 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31158.6 LDB: =============== DONE WITH MIGRATION ================ 31158.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44639000 -205.369 144.15 -371.166 144.15 422.514 6.30472 -371.166 6.30472 -699.982 GPRESSURE: 44639000 -224.553 122.945 -340.372 356.531 227.276 47.2668 -433.668 78.5695 -468.183 PRESSAVG: 44639000 80.7077 -90.1757 69.6435 -90.1757 -38.1833 16.3271 69.6435 16.3271 -13.9934 GPRESSAVG: 44639000 82.2735 -90.8513 66.7894 -91.1774 -39.9494 18.5673 70.8259 13.7041 -14.6489 TIMING: 44639000 CPU: 31157.2, 0.00905046/step Wall: 31157.2, 0.00905046/step, 13.4776 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44639000 1846.3000 10320.1953 6878.9876 78.3042 -67611.8341 -650.4155 0.0000 0.0000 22050.1080 -27088.3545 311.6012 -49138.4625 -26919.7994 309.7200 -160.9456 -155.1533 311469.8153 9.5103 9.2251 PRESSURE: 44639500 154.634 111.09 -86.6179 111.09 389.981 -78.9786 -86.6179 -78.9786 47.4764 GPRESSURE: 44639500 270.75 218.613 -109.269 71.0718 302.396 13.9988 9.6154 -264.432 72.0349 PRESSAVG: 44639500 41.9419 -81.5401 25.6519 -81.5401 -39.713 -51.2167 25.6519 -51.2167 -3.52165 GPRESSAVG: 44639500 40.1291 -80.7992 26.187 -80.8826 -38.6477 -51.1233 23.27 -49.78 -3.67537 TIMING: 44639500 CPU: 31161.7, 0.00898043/step Wall: 31161.7, 0.00898043/step, 13.3721 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44639500 1849.3447 10188.5141 6922.4968 77.8555 -67550.5036 -587.2032 0.0000 0.0000 22002.3785 -27097.1172 310.9267 -49099.4957 -26921.5826 311.0557 197.3640 215.0603 310470.8086 -0.4309 -0.7313 WRITING COORDINATES TO DCD FILE AT STEP 44640000 WRITING COORDINATES TO RESTART FILE AT STEP 44640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44640000 607.44 11.0588 217.543 11.0588 287.83 179.892 217.543 179.892 -179.188 GPRESSURE: 44640000 596.694 -110.999 376.787 -117.416 195.838 238.999 251.268 122.429 12.2861 PRESSAVG: 44640000 21.8763 -29.757 57.6253 -29.757 -54.0031 19.2995 57.6253 19.2995 -11.6972 GPRESSAVG: 44640000 22.2585 -30.6222 59.387 -29.871 -51.3322 19.2054 58.5397 18.4349 -10.7557 TIMING: 44640000 CPU: 31166.3, 0.00909038/step Wall: 31166.3, 0.00909038/step, 13.5346 hours remaining, 3750.468750 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: 44640000 1877.1856 10216.8905 6854.7336 89.4274 -67472.6223 -564.1734 0.0000 0.0000 22068.7289 -26929.8298 311.8644 -48998.5586 -26755.7032 310.1826 238.6939 268.2727 312264.7306 -14.6080 -13.2765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44640000 PRESSURE: 44640500 -62.6192 -119.931 173.837 -119.931 -442.067 223.481 173.837 223.481 -500.533 GPRESSURE: 44640500 -130.189 -94.1629 73.3861 -145.315 -364.053 276.718 28.6801 350.558 -412.164 PRESSAVG: 44640500 57.968 -28.0501 8.88326 -28.0501 -33.4266 -19.4127 8.88326 -19.4127 -11.3387 GPRESSAVG: 44640500 58.9787 -28.6785 7.5974 -26.2732 -35.8807 -18.7965 10.6044 -20.4826 -11.3944 TIMING: 44640500 CPU: 31170.8, 0.00896436/step Wall: 31170.8, 0.00896436/step, 13.3457 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44640500 1891.7881 10233.8337 6867.8006 80.4386 -67466.0515 -761.5310 0.0000 0.0000 21799.4169 -27354.3045 308.0586 -49153.7215 -27196.1643 309.8525 -335.0730 -302.1352 311064.7709 4.4009 3.9012 LDB: ============= START OF LOAD BALANCING ============== 31172.7 LDB: ============== END OF LOAD BALANCING =============== 31172.7 LDB: =============== DONE WITH MIGRATION ================ 31172.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31173.1 LDB: Largest compute 280 load 0.038839 is 12.9% of average load 0.301730 LDB: Average compute 0.011383 is 3.8% of average load 0.301730 LDB: TIME 31173.1 LOAD: AVG 0.30173 MAX 0.32803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31173.1 LOAD: AVG 0.30173 MAX 0.32803 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31173.1 LOAD: AVG 0.30173 MAX 0.31916 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31173.1 LDB: =============== DONE WITH MIGRATION ================ 31173.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44641000 -220.021 -126.293 -348.035 -126.293 -323.907 108.265 -348.035 108.265 457.864 GPRESSURE: 44641000 -31.9558 -239.716 -343.155 -49.5234 -216.865 167.442 -390.188 121.925 270.372 PRESSAVG: 44641000 32.4546 -97.8773 24.5084 -97.8773 -25.9689 -0.0941209 24.5084 -0.0941208 25.5089 GPRESSAVG: 44641000 33.7873 -99.0031 24.4524 -98.5781 -26.3114 -0.669072 25.4856 0.144776 24.5289 TIMING: 44641000 CPU: 31175.3, 0.00905088/step Wall: 31175.3, 0.00905088/step, 13.4732 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44641000 1826.0842 10388.3573 6821.8210 84.9539 -67663.4332 -737.8397 0.0000 0.0000 21954.6622 -27325.3943 310.2524 -49280.0565 -27149.5008 309.3532 -28.6879 7.1838 310640.2596 10.6649 10.6683 PRESSURE: 44641500 -186.694 -158.83 68.4735 -158.83 687.767 -17.0843 68.4735 -17.0843 -63.6418 GPRESSURE: 44641500 -155.426 -93.3768 246.407 -221.544 587.592 6.10701 287.996 98.734 96.1057 PRESSAVG: 44641500 -14.7332 -76.3172 39.6332 -76.3172 -32.8477 55.5199 39.6332 55.5199 6.08807 GPRESSAVG: 44641500 -15.1031 -77.131 39.8987 -78.6933 -32.8956 53.987 41.4631 55.0309 9.1753 TIMING: 44641500 CPU: 31179.8, 0.00900952/step Wall: 31179.8, 0.00900952/step, 13.4104 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44641500 1919.8319 10373.3215 6883.5679 90.2972 -67630.2388 -728.1009 0.0000 0.0000 21918.9272 -27172.3940 309.7474 -49091.3212 -27007.1674 309.4495 145.8104 176.0905 310271.2751 -13.8309 -12.9411 PRESSURE: 44642000 -34.6297 -174.447 -276.962 -174.447 46.5616 638.82 -276.962 638.82 -201.379 GPRESSURE: 44642000 -37.0641 -24.4792 -258.753 -44.67 3.86394 677.503 -217.372 436.585 -67.8078 PRESSAVG: 44642000 43.7842 30.8165 20.9509 30.8165 -3.23641 63.2215 20.9509 63.2215 25.6519 GPRESSAVG: 44642000 46.4525 30.8019 19.5987 32.1665 -2.81436 64.5725 21.5949 63.7118 24.5689 TIMING: 44642000 CPU: 31184.3, 0.00898597/step Wall: 31184.3, 0.00898597/step, 13.3741 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44642000 1891.1493 10337.9391 6837.6022 79.4604 -67413.6023 -836.3974 0.0000 0.0000 22020.4797 -27083.3690 311.1825 -49103.8487 -26901.5742 310.7221 -63.1489 -33.6693 311747.1221 22.0666 22.7357 LDB: ============= START OF LOAD BALANCING ============== 31187.1 LDB: ============== END OF LOAD BALANCING =============== 31187.1 LDB: =============== DONE WITH MIGRATION ================ 31187.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31187.5 LDB: Largest compute 280 load 0.039532 is 13.2% of average load 0.300464 LDB: Average compute 0.011362 is 3.8% of average load 0.300464 LDB: TIME 31187.5 LOAD: AVG 0.300464 MAX 0.327281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31187.5 LOAD: AVG 0.300464 MAX 0.327281 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31187.5 LOAD: AVG 0.300464 MAX 0.318453 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31187.5 LDB: =============== DONE WITH MIGRATION ================ 31187.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44642500 140.374 -306.264 241.658 -306.264 422.184 74.1923 241.658 74.1923 254.011 GPRESSURE: 44642500 88.3316 -238.335 307.883 -307.759 638.623 -81.0495 266.442 90.0247 180.182 PRESSAVG: 44642500 45.9868 -19.9219 32.4509 -19.9219 -18.046 5.05017 32.4509 5.05017 13.8661 GPRESSAVG: 44642500 47.249 -20.1805 32.2527 -18.3603 -19.5963 7.26019 32.709 3.72181 14.1663 TIMING: 44642500 CPU: 31188.8, 0.00898193/step Wall: 31188.8, 0.00898193/step, 13.3669 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44642500 1892.3847 10306.9644 6864.4469 82.1341 -67656.6128 -533.5904 0.0000 0.0000 22173.6285 -26870.6446 313.3467 -49044.2731 -26696.9246 311.9626 272.1896 302.3788 310348.6030 13.9356 13.9397 PRESSURE: 44643000 211.929 83.1602 -101.396 83.1602 -212.897 278.269 -101.396 278.269 482.943 GPRESSURE: 44643000 170.591 73 -72.9538 31.608 -52.2188 236.816 -140.458 -33.9974 399.995 PRESSAVG: 44643000 71.9784 -20.806 57.1034 -20.806 -37.4592 -36.3047 57.1034 -36.3047 8.22621 GPRESSAVG: 44643000 74.1692 -20.7624 57.2056 -20.6666 -36.7106 -37.451 58.0661 -36.9043 7.93855 TIMING: 44643000 CPU: 31193.3, 0.0089715/step Wall: 31193.3, 0.0089715/step, 13.3501 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44643000 1836.8116 10437.9686 6884.3250 82.8278 -67659.5283 -529.4413 0.0000 0.0000 21990.4863 -26956.5503 310.7587 -48947.0366 -26788.1078 311.8573 160.6585 172.7890 310837.4393 14.2485 15.1324 PRESSURE: 44643500 -262.074 108.362 347.966 108.362 666.891 -31.6113 347.966 -31.6113 77.2307 GPRESSURE: 44643500 -109.94 6.26047 215.873 88.2589 647.101 -83.3793 445.991 137.587 30.729 PRESSAVG: 44643500 6.00228 33.2846 24.9269 33.2846 -4.23901 9.03773 24.9269 9.03773 23.6996 GPRESSAVG: 44643500 6.26348 35.6479 25.035 32.0034 -4.42385 7.54442 24.0637 9.82318 23.7668 TIMING: 44643500 CPU: 31197.8, 0.00901306/step Wall: 31197.8, 0.00901305/step, 13.4107 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44643500 1848.6319 10299.7824 6860.1210 81.2300 -67741.4242 -605.3922 0.0000 0.0000 21933.6840 -27323.3672 309.9560 -49257.0512 -27144.1407 311.1313 160.6825 189.2967 310307.3967 8.4876 8.5355 LDB: ============= START OF LOAD BALANCING ============== 31201.5 LDB: ============== END OF LOAD BALANCING =============== 31201.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31201.5 LDB: ============= START OF LOAD BALANCING ============== 31201.9 LDB: Largest compute 280 load 0.041198 is 13.7% of average load 0.301534 LDB: Average compute 0.011386 is 3.8% of average load 0.301534 LDB: TIME 31201.9 LOAD: AVG 0.301534 MAX 0.338703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31201.9 LOAD: AVG 0.301534 MAX 0.338703 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31201.9 LOAD: AVG 0.301534 MAX 0.319536 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31201.9 LDB: =============== DONE WITH MIGRATION ================ 31201.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44644000 -205.461 -228.271 -89.2735 -228.271 -239.31 167.788 -89.2735 167.788 -686.814 GPRESSURE: 44644000 -335.56 -294.665 128.448 5.60209 -141.478 259.725 16.0615 -110.649 -678.098 PRESSAVG: 44644000 19.9345 -7.47944 15.7971 -7.47944 -33.9703 5.50301 15.7971 5.50301 31.5272 GPRESSAVG: 44644000 20.213 -5.91158 15.5619 -6.69277 -34.2276 6.2644 14.4918 4.01302 32.7882 TIMING: 44644000 CPU: 31202.3, 0.00899708/step Wall: 31202.3, 0.00899709/step, 13.3857 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44644000 1897.0968 10420.3674 6915.4020 74.7461 -67833.9036 -712.6099 0.0000 0.0000 22150.1932 -27088.7080 313.0156 -49238.9012 -26911.7120 310.5204 -377.1950 -385.0454 310597.6942 5.8304 6.2579 PRESSURE: 44644500 -82.467 -37.0484 178.407 -37.0484 -328.747 -178.562 178.407 -178.562 -188.122 GPRESSURE: 44644500 -38.3395 2.6499 272.461 -113.351 -98.9699 -254.943 168.69 -156.974 -400.55 PRESSAVG: 44644500 13.05 -11.3818 33.7014 -11.3818 21.8055 5.57775 33.7014 5.57775 10.8647 GPRESSAVG: 44644500 13.4785 -12.9108 35.1357 -11.2097 22.5355 5.7741 30.2793 8.57655 12.1852 TIMING: 44644500 CPU: 31206.8, 0.00898961/step Wall: 31206.8, 0.00898961/step, 13.3733 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44644500 1862.7521 10420.0460 6838.8327 88.7974 -67571.9556 -834.0839 0.0000 0.0000 21880.0485 -27315.5628 309.1980 -49195.6113 -27142.6577 310.3689 -199.7788 -179.2865 311153.2909 15.2401 16.0664 WRITING COORDINATES TO DCD FILE AT STEP 44645000 WRITING COORDINATES TO RESTART FILE AT STEP 44645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44645000 139.973 -94.1941 299.855 -94.1941 -302.831 513.795 299.855 513.795 -981.196 GPRESSURE: 44645000 2.33549 -9.82807 182.103 -199.354 -270.898 224.678 253.204 504.672 -888.936 PRESSAVG: 44645000 46.3691 -0.55114 -13.4164 -0.55114 -62.0785 -20.1856 -13.4164 -20.1856 -23.2033 GPRESSAVG: 44645000 44.6599 2.1649 -15.8435 -0.386976 -61.9257 -20.3688 -13.117 -21.9085 -24.5158 TIMING: 44645000 CPU: 31211.2, 0.00899759/step Wall: 31211.2, 0.00899759/step, 13.3839 hours remaining, 3750.468750 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: 44645000 1916.1055 10473.8103 6933.2783 91.5025 -67699.4277 -751.5839 0.0000 0.0000 21833.0727 -27203.2424 308.5342 -49036.3151 -27034.1464 310.8200 -381.3511 -385.8328 310926.8392 -12.9709 -13.9272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44645000 LDB: ============= START OF LOAD BALANCING ============== 31215.9 LDB: ============== END OF LOAD BALANCING =============== 31215.9 LDB: =============== DONE WITH MIGRATION ================ 31215.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31216.3 LDB: Largest compute 2547 load 0.038401 is 12.8% of average load 0.300932 LDB: Average compute 0.011402 is 3.8% of average load 0.300932 LDB: TIME 31216.3 LOAD: AVG 0.300932 MAX 0.323708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31216.3 LOAD: AVG 0.300932 MAX 0.323708 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31216.3 LOAD: AVG 0.300932 MAX 0.318932 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31216.3 LDB: =============== DONE WITH MIGRATION ================ 31216.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44645500 51.5064 293.439 59.2878 293.439 -104.086 544.277 59.2878 544.277 5.56873 GPRESSURE: 44645500 -2.58726 339.375 -62.7665 259.711 -86.1902 588.115 170.464 537.197 97.2847 PRESSAVG: 44645500 -29.0687 -33.0604 3.39854 -33.0604 -65.2756 7.6718 3.39854 7.6718 -32.9759 GPRESSAVG: 44645500 -28.7755 -31.1832 3.2115 -33.6391 -67.0827 6.39056 5.20103 8.10743 -32.1472 TIMING: 44645500 CPU: 31215.8, 0.00902062/step Wall: 31215.8, 0.00902062/step, 13.4169 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44645500 1908.5283 10517.9044 6932.5969 87.0144 -67792.1713 -716.5540 0.0000 0.0000 21941.4172 -27121.2640 310.0652 -49062.6812 -26958.5677 310.4741 -15.6704 2.8357 309943.5394 -42.4401 -42.6685 PRESSURE: 44646000 -26.7178 -207.289 468 -207.289 -330.926 -203.611 468 -203.611 -219.56 GPRESSURE: 44646000 94.3591 -54.3539 522.285 -203.292 -403.992 -32.1856 347.564 -163.574 -182.033 PRESSAVG: 44646000 78.1573 -40.9786 18.6318 -40.9786 -76.7014 25.5505 18.6318 25.5505 -1.87058 GPRESSAVG: 44646000 78.2123 -40.8678 18.0195 -39.4844 -76.9392 26.5897 15.5659 24.8017 -1.8334 TIMING: 44646000 CPU: 31220.2, 0.00897796/step Wall: 31220.2, 0.00897796/step, 13.3522 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44646000 1829.1961 10209.7067 6803.9720 81.3979 -67423.1011 -832.6332 0.0000 0.0000 21980.5061 -27350.9556 310.6176 -49331.4617 -27180.5618 310.5526 -192.4013 -163.8886 310925.2406 -0.1382 -0.1868 PRESSURE: 44646500 164.266 462.871 94.7474 462.871 -10.6902 -99.5731 94.7474 -99.5731 224.541 GPRESSURE: 44646500 179.209 261.555 -49.6012 624.01 114.839 7.09673 106.086 -22.3663 160.608 PRESSAVG: 44646500 11.3605 38.4596 -30.1756 38.4596 4.95249 -44.5045 -30.1756 -44.5045 -0.716685 GPRESSAVG: 44646500 12.3408 36.0921 -32.3005 37.0959 5.71793 -44.455 -28.4258 -45.9447 -1.91152 TIMING: 44646500 CPU: 31224.8, 0.00901634/step Wall: 31224.8, 0.00901634/step, 13.408 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44646500 1841.7024 10297.6650 6840.0988 70.5603 -67470.4080 -740.8134 0.0000 0.0000 21929.0079 -27232.1870 309.8899 -49161.1949 -27051.5107 310.1040 126.0389 151.5520 310407.7669 5.1988 5.3824 LDB: ============= START OF LOAD BALANCING ============== 31230.3 LDB: ============== END OF LOAD BALANCING =============== 31230.3 LDB: =============== DONE WITH MIGRATION ================ 31230.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31230.7 LDB: Largest compute 280 load 0.038693 is 12.9% of average load 0.300912 LDB: Average compute 0.011370 is 3.8% of average load 0.300912 LDB: TIME 31230.7 LOAD: AVG 0.300912 MAX 0.328438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31230.7 LOAD: AVG 0.300912 MAX 0.328438 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31230.7 LOAD: AVG 0.300912 MAX 0.318736 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31230.7 LDB: =============== DONE WITH MIGRATION ================ 31230.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44647000 -467.586 600.763 -324.505 600.763 -366.465 -177.834 -324.505 -177.834 -374.663 GPRESSURE: 44647000 -520.1 649.67 -293.155 567.835 -254.753 -193.124 -344.499 -105.777 -376.804 PRESSAVG: 44647000 56.6081 39.507 -17.0138 39.507 -24.9148 34.9018 -17.0138 34.9018 -24.5593 GPRESSAVG: 44647000 57.2733 38.7077 -18.1343 37.4144 -25.0572 32.1743 -19.3346 36.5674 -23.3662 TIMING: 44647000 CPU: 31229.3, 0.00902262/step Wall: 31229.3, 0.00902262/step, 13.4161 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44647000 1839.7540 10360.1624 6856.1598 85.6717 -67664.0081 -593.4078 0.0000 0.0000 21768.6049 -27347.0631 307.6231 -49115.6680 -27177.3931 309.8764 -402.9045 -383.8857 311454.2578 2.3780 2.9500 PRESSURE: 44647500 353.777 152.941 28.5035 152.941 -131.103 -275.16 28.5035 -275.16 251.41 GPRESSURE: 44647500 397.638 128.693 -32.4838 87.7028 -6.10068 -195.437 168.08 -334.472 186.501 PRESSAVG: 44647500 30.8892 54.0148 -4.23759 54.0148 -77.9928 -53.1844 -4.23759 -53.1844 2.5096 GPRESSAVG: 44647500 31.2173 54.0317 -4.61183 52.1339 -78.781 -52.5355 -4.14421 -56.2298 2.71497 TIMING: 44647500 CPU: 31233.8, 0.00906692/step Wall: 31233.8, 0.00906692/step, 13.4807 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44647500 1864.8764 10271.6163 6813.2678 78.3795 -67787.5902 -543.9134 0.0000 0.0000 21971.2965 -27332.0671 310.4875 -49303.3637 -27159.4195 308.9630 158.0280 192.6795 311252.3615 -14.8647 -14.9496 PRESSURE: 44648000 193.002 -8.46319 -16.7319 -8.46319 300.097 310.056 -16.7319 310.056 -167.051 GPRESSURE: 44648000 113.883 -186.869 14.2005 73.7788 167.186 348.492 -39.0729 371.816 61.4366 PRESSAVG: 44648000 20.7874 46.1719 -30.0768 46.1719 -29.4068 -19.4071 -30.0768 -19.4071 -12.4416 GPRESSAVG: 44648000 20.6596 45.5806 -32.1296 43.721 -28.5165 -20.2756 -31.8082 -21.7216 -11.1148 TIMING: 44648000 CPU: 31238.3, 0.00905998/step Wall: 31238.3, 0.00905998/step, 13.4692 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44648000 1825.1088 10308.3861 6820.0582 79.9176 -67771.8291 -537.5404 0.0000 0.0000 21994.3420 -27281.5567 310.8132 -49275.8987 -27108.4166 309.8496 108.6828 114.1685 310061.7134 -7.0204 -6.3239 PRESSURE: 44648500 366.356 -148.523 -20.6441 -148.523 228.884 342.157 -20.6441 342.157 568.352 GPRESSURE: 44648500 410.366 -108.81 -274.861 -178.141 259.656 238.678 -303.07 325.14 535.39 PRESSAVG: 44648500 8.1213 5.36099 -15.6685 5.36099 -47.0529 27.2853 -15.6685 27.2853 3.44386 GPRESSAVG: 44648500 11.4434 6.80342 -15.0602 4.1727 -47.1141 26.0867 -13.2192 29.7895 4.66113 TIMING: 44648500 CPU: 31242.8, 0.00896016/step Wall: 31242.8, 0.00896016/step, 13.3195 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44648500 1862.2191 10240.4511 6829.9784 92.3541 -67570.8040 -616.0880 0.0000 0.0000 21812.6912 -27349.1982 308.2462 -49161.8894 -27177.1381 310.0051 387.8639 401.8040 311472.8684 -11.8292 -10.3365 LDB: ============= START OF LOAD BALANCING ============== 31244.8 LDB: ============== END OF LOAD BALANCING =============== 31244.8 LDB: =============== DONE WITH MIGRATION ================ 31244.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31245.1 LDB: Largest compute 280 load 0.038871 is 12.9% of average load 0.301509 LDB: Average compute 0.011364 is 3.8% of average load 0.301509 LDB: TIME 31245.1 LOAD: AVG 0.301509 MAX 0.329405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31245.1 LOAD: AVG 0.301509 MAX 0.329405 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31245.1 LOAD: AVG 0.301509 MAX 0.319283 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31245.1 LDB: =============== DONE WITH MIGRATION ================ 31245.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44649000 273.189 135.215 -353.7 135.215 107.565 55.5461 -353.7 55.5461 -122.848 GPRESSURE: 44649000 331.572 19.445 -293.377 -59.0268 167.087 68.5659 -309.643 146.109 -98.0211 PRESSAVG: 44649000 -15.3283 -19.7716 87.1569 -19.7716 1.15393 29.0928 87.1569 29.0928 11.6384 GPRESSAVG: 44649000 -15.8278 -20.4731 87.2476 -19.6754 0.768991 30.5464 88.4508 29.5831 10.1963 TIMING: 44649000 CPU: 31247.3, 0.00894946/step Wall: 31247.3, 0.00894946/step, 13.3024 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44649000 1898.3148 10241.5937 6832.9239 74.1447 -67627.6875 -604.1347 0.0000 0.0000 21879.6008 -27305.2442 309.1917 -49184.8450 -27140.3050 310.2760 85.9686 133.5460 310934.8439 -0.8453 -1.6208 PRESSURE: 44649500 -651.583 317.544 159.572 317.544 86.203 -34.0877 159.572 -34.0877 -130.525 GPRESSURE: 44649500 -630.201 313.229 110.158 316.482 82.3362 119.811 -30.0231 -79.5493 -84.9618 PRESSAVG: 44649500 -6.03673 17.7153 11.8722 17.7153 72.4341 -46.0183 11.8722 -46.0183 7.7007 GPRESSAVG: 44649500 -7.04785 18.679 11.6043 16.574 72.8134 -46.3805 12.2527 -46.5632 7.61028 TIMING: 44649500 CPU: 31251.7, 0.00892085/step Wall: 31251.7, 0.00892085/step, 13.2586 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44649500 1909.3324 10379.6571 6924.3227 69.4607 -67744.4342 -769.0952 0.0000 0.0000 21998.3185 -27232.4378 310.8693 -49230.7563 -27069.6033 309.4751 -231.9685 -210.9423 310246.3124 24.6994 24.4586 WRITING COORDINATES TO DCD FILE AT STEP 44650000 WRITING COORDINATES TO RESTART FILE AT STEP 44650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44650000 46.6017 55.4213 37.029 55.4213 51.4038 -102.779 37.029 -102.779 -178.258 GPRESSURE: 44650000 121.295 83.4998 -21.5769 68.7442 42.1356 -15.5393 -24.3529 -202.818 -252.516 PRESSAVG: 44650000 -28.5139 64.8293 5.57318 64.8293 77.7018 17.5407 5.57318 17.5407 7.69505 GPRESSAVG: 44650000 -28.488 64.1131 6.79553 66.5182 77.5776 17.6976 5.83342 17.6045 7.48294 TIMING: 44650000 CPU: 31256.2, 0.00893328/step Wall: 31256.2, 0.00893328/step, 13.2758 hours remaining, 3750.468750 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: 44650000 1886.0062 10284.7222 6839.1317 81.9004 -67516.0160 -696.4169 0.0000 0.0000 22017.3021 -27103.3704 311.1376 -49120.6725 -26926.7517 311.2496 -26.7508 -29.6950 312127.8870 18.9610 18.8575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44650000 LDB: ============= START OF LOAD BALANCING ============== 31259.1 LDB: ============== END OF LOAD BALANCING =============== 31259.1 LDB: =============== DONE WITH MIGRATION ================ 31259.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31259.4 LDB: Largest compute 83 load 0.039593 is 13.1% of average load 0.302021 LDB: Average compute 0.011360 is 3.8% of average load 0.302021 LDB: TIME 31259.4 LOAD: AVG 0.302021 MAX 0.327947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31259.4 LOAD: AVG 0.302021 MAX 0.327947 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31259.4 LOAD: AVG 0.302021 MAX 0.319863 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31259.4 LDB: =============== DONE WITH MIGRATION ================ 31259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44650500 -41.9394 -307.612 -29.1547 -307.612 -176.151 190.89 -29.1547 190.89 851.512 GPRESSURE: 44650500 119.51 -356.314 -200.525 -287.277 -230.58 188.565 187.011 79.6677 735.68 PRESSAVG: 44650500 14.0943 -9.6728 0.347521 -9.6728 -3.2642 51.0465 0.347521 51.0465 10.3011 GPRESSAVG: 44650500 12.425 -9.08929 0.827778 -11.559 -2.81711 52.0227 2.84592 52.7117 11.8094 TIMING: 44650500 CPU: 31260.7, 0.00899703/step Wall: 31260.7, 0.00899703/step, 13.3693 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44650500 1876.0992 10263.2789 6864.5447 99.5266 -67684.2547 -606.6672 0.0000 0.0000 22071.7067 -27115.7659 311.9064 -49187.4726 -26944.7354 311.8444 211.1405 208.2035 311064.9654 7.0437 7.1391 PRESSURE: 44651000 -224.149 -145.729 485.246 -145.729 -423.64 265.851 485.246 265.851 -53.2321 GPRESSURE: 44651000 -153.921 -276.153 381.606 -42.4381 -495.006 387.411 488.225 425.926 -5.55842 PRESSAVG: 44651000 -20.3247 -17.8562 14.9125 -17.8562 7.70767 71.73 14.9125 71.73 -6.01707 GPRESSAVG: 44651000 -21.3549 -18.2296 16.2127 -18.5399 9.79779 70.9514 15.4457 71.1663 -5.94311 TIMING: 44651000 CPU: 31265.2, 0.00895805/step Wall: 31265.2, 0.00895805/step, 13.3102 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44651000 1912.6290 10365.7004 6860.1012 72.1163 -67489.9676 -810.4775 0.0000 0.0000 21830.2764 -27259.6218 308.4947 -49089.8982 -27093.6631 310.1439 -233.6737 -218.1619 311436.7579 -6.2114 -5.8334 PRESSURE: 44651500 437.438 -32.0517 -312.412 -32.0517 316.994 -242.177 -312.412 -242.177 495.866 GPRESSURE: 44651500 400.846 79.2236 -292.087 -108.344 455.148 -137.611 -111.594 -176.686 444.479 PRESSAVG: 44651500 -37.5204 27.7259 4.07655 27.7259 53.5184 -12.6485 4.07655 -12.6485 -20.5718 GPRESSAVG: 44651500 -36.1206 27.3222 2.09805 25.8124 51.4737 -11.667 3.62079 -15.0087 -19.7256 TIMING: 44651500 CPU: 31269.7, 0.00897854/step Wall: 31269.7, 0.00897854/step, 13.3394 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44651500 1893.8720 10439.3661 6874.3657 81.8383 -68012.6781 -392.1777 0.0000 0.0000 22113.5112 -27001.9026 312.4972 -49115.4138 -26842.2237 310.3240 416.7661 433.4911 309370.3089 -1.5246 -1.4575 LDB: ============= START OF LOAD BALANCING ============== 31273.4 LDB: ============== END OF LOAD BALANCING =============== 31273.4 LDB: =============== DONE WITH MIGRATION ================ 31273.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31273.8 LDB: Largest compute 280 load 0.038624 is 12.9% of average load 0.300112 LDB: Average compute 0.011350 is 3.8% of average load 0.300112 LDB: TIME 31273.8 LOAD: AVG 0.300112 MAX 0.324916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31273.8 LOAD: AVG 0.300112 MAX 0.324916 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31273.8 LOAD: AVG 0.300112 MAX 0.317923 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31273.8 LDB: =============== DONE WITH MIGRATION ================ 31273.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44652000 304.144 -170.004 327.57 -170.004 -57.0496 663.273 327.57 663.273 90.7228 GPRESSURE: 44652000 457.455 -64.439 327.52 -130.819 -28.5826 626.362 84.1289 451.555 8.1007 PRESSAVG: 44652000 -29.5893 55.991 -5.72184 55.991 -19.7661 34.1333 -5.72184 34.1333 5.81675 GPRESSAVG: 44652000 -30.2531 55.3503 -6.17211 52.8281 -20.3129 33.3685 -6.33125 35.0677 6.25836 TIMING: 44652000 CPU: 31274.1, 0.00892822/step Wall: 31274.1, 0.00892822/step, 13.2634 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44652000 1868.8217 10334.2079 6890.5017 81.4413 -67547.1956 -672.3175 0.0000 0.0000 21900.4244 -27144.1161 309.4860 -49044.5405 -26972.5302 310.4230 112.6056 145.6576 310663.7381 -14.5129 -14.7692 PRESSURE: 44652500 -262.874 253.159 -576.676 253.159 -262.078 26.6804 -576.676 26.6804 375.296 GPRESSURE: 44652500 -243.691 248.809 -541.808 220.67 -142.236 -34.0067 -544.669 -27.2155 299.254 PRESSAVG: 44652500 -51.7587 60.4597 12.0991 60.4597 30.2408 10.1721 12.0991 10.1721 11.2357 GPRESSAVG: 44652500 -50.8502 59.6289 10.9863 60.3871 30.49 10.1607 12.3923 12.3519 10.7622 TIMING: 44652500 CPU: 31278.6, 0.00885468/step Wall: 31278.6, 0.00885468/step, 13.1529 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44652500 1892.1918 10271.6699 6835.3144 75.1369 -67595.9994 -700.9618 0.0000 0.0000 22061.5255 -27161.1227 311.7626 -49222.6482 -26989.5902 311.1321 -49.8853 -28.8908 310025.9776 -3.4274 -3.1993 PRESSURE: 44653000 -158.567 446.717 292.582 446.717 -379.145 -372.448 292.582 -372.448 69.6768 GPRESSURE: 44653000 -82.9192 219.918 128.787 143.695 -270.52 -410.673 392.728 -109.962 -10.8912 PRESSAVG: 44653000 27.4666 21.6017 -2.2385 21.6017 4.0078 -19.1701 -2.2385 -19.1701 17.5708 GPRESSAVG: 44653000 27.4162 21.0785 -2.32532 20.5214 3.4099 -19.4447 -2.38938 -21.7316 17.9074 TIMING: 44653000 CPU: 31283, 0.00894242/step Wall: 31283, 0.00894242/step, 13.282 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44653000 1832.0117 10320.3728 6893.2506 93.1733 -67782.9739 -722.2872 0.0000 0.0000 22001.6901 -27364.7627 310.9170 -49366.4527 -27190.0449 310.8871 -156.0117 -121.4433 311016.4011 16.3484 16.2445 LDB: ============= START OF LOAD BALANCING ============== 31287.7 LDB: ============== END OF LOAD BALANCING =============== 31287.7 LDB: =============== DONE WITH MIGRATION ================ 31287.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31288.1 LDB: Largest compute 2547 load 0.038594 is 12.8% of average load 0.301594 LDB: Average compute 0.011412 is 3.8% of average load 0.301594 LDB: TIME 31288.1 LOAD: AVG 0.301594 MAX 0.331329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31288.1 LOAD: AVG 0.301594 MAX 0.331329 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31288.1 LOAD: AVG 0.301594 MAX 0.319422 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31288.1 LDB: =============== DONE WITH MIGRATION ================ 31288.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44653500 -437.098 -205.851 -89.3678 -205.851 45.4622 -119.073 -89.3678 -119.073 -199.602 GPRESSURE: 44653500 -397.275 -308.758 -100.617 -138.161 18.7387 -276.956 -187.526 -11.1957 -227.405 PRESSAVG: 44653500 -51.5943 72.4703 51.1154 72.4703 50.66 -16.4673 51.1154 -16.4673 -26.9483 GPRESSAVG: 44653500 -53.783 72.6336 51.1447 72.7859 51.7253 -18.629 50.0344 -14.8158 -27.5626 TIMING: 44653500 CPU: 31287.6, 0.00906192/step Wall: 31287.6, 0.00906191/step, 13.4582 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44653500 1949.2542 10417.2726 6854.0877 75.9807 -67682.4233 -733.3682 0.0000 0.0000 21951.6137 -27167.5825 310.2093 -49119.1962 -27002.1206 309.4958 -197.0791 -201.9805 309929.5753 -9.2942 -9.8735 PRESSURE: 44654000 -714.915 -0.303348 592.374 -0.303348 98.2658 -182.016 592.374 -182.016 -372.336 GPRESSURE: 44654000 -514.439 -151.072 582.96 75.2649 -37.3061 -223.289 510.27 -62.9796 -342.613 PRESSAVG: 44654000 15.1447 38.8612 22.0565 38.8612 -26.5894 10.5098 22.0565 10.5098 -6.23738 GPRESSAVG: 44654000 16.1371 38.06 22.0945 39.3828 -25.8366 12.0786 21.2777 9.33214 -8.1905 TIMING: 44654000 CPU: 31292.1, 0.00901293/step Wall: 31292.1, 0.00901293/step, 13.3842 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44654000 1878.1489 10259.2300 6897.5207 88.8226 -67622.9643 -860.2345 0.0000 0.0000 21881.7526 -27477.7240 309.2221 -49359.4766 -27291.7192 310.0869 -329.6619 -298.1194 310017.2861 -5.8940 -5.9633 PRESSURE: 44654500 145.901 -287.67 82.3541 -287.67 74.5513 52.6728 82.3541 52.6728 -163.791 GPRESSURE: 44654500 70.1455 -301.256 52.12 -125.698 161.348 -9.82588 32.8676 68.3529 -164.664 PRESSAVG: 44654500 -56.9972 14.2895 68.2118 14.2895 -27.463 12.8355 68.2118 12.8355 14.1795 GPRESSAVG: 44654500 -58.3187 15.5761 67.3155 16.5198 -27.6295 11.3173 67.6224 12.0335 15.8249 TIMING: 44654500 CPU: 31296.5, 0.00891746/step Wall: 31296.5, 0.00891745/step, 13.2412 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44654500 1842.3135 10255.3910 6831.5353 88.8878 -67830.6275 -681.5599 0.0000 0.0000 22039.3298 -27454.7301 311.4489 -49494.0598 -27271.1610 309.1109 18.8869 22.2766 310098.4895 -23.4269 -23.3745 LDB: ============= START OF LOAD BALANCING ============== 31302.1 LDB: ============== END OF LOAD BALANCING =============== 31302.1 LDB: =============== DONE WITH MIGRATION ================ 31302.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31302.4 LDB: Largest compute 280 load 0.043141 is 14.2% of average load 0.303055 LDB: Average compute 0.011458 is 3.8% of average load 0.303055 LDB: TIME 31302.4 LOAD: AVG 0.303055 MAX 0.324191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31302.4 LOAD: AVG 0.303055 MAX 0.324191 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31302.4 LOAD: AVG 0.303055 MAX 0.320839 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31302.4 LDB: =============== DONE WITH MIGRATION ================ 31302.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44655000 -338.021 114.322 26.9312 114.322 245.277 -223.506 26.9312 -223.506 -443.458 GPRESSURE: 44655000 -78.3373 7.30868 -34.1439 34.0306 227.421 -414.069 -33.0056 -158.438 -692.571 PRESSAVG: 44655000 -22.0271 62.0175 -48.8174 62.0175 -29.6455 -3.5886 -48.8174 -3.5886 24.834 GPRESSAVG: 44655000 -20.3058 60.2487 -48.6641 60.9376 -30.3611 -3.70466 -49.8364 -4.71416 24.0641 TIMING: 44655000 CPU: 31301, 0.00896116/step Wall: 31301, 0.00896116/step, 13.3048 hours remaining, 3750.468750 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: 44655000 1902.3331 10325.9659 6873.4413 70.3451 -67671.8925 -933.9667 0.0000 0.0000 21981.2675 -27452.5063 310.6284 -49433.7739 -27282.6710 309.3216 -178.7340 -181.1625 307983.9807 -8.9462 -8.8676 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44655000 WRITING COORDINATES TO DCD FILE AT STEP 44655000 WRITING COORDINATES TO RESTART FILE AT STEP 44655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44655500 517.579 -300.258 -114.689 -300.258 -336.641 -44.4236 -114.689 -44.4236 92.8063 GPRESSURE: 44655500 540.261 -243.616 -156.355 -327.579 -232.316 -222.745 -80.7069 -33.1938 41.9505 PRESSAVG: 44655500 14.5206 61.7971 13.3096 61.7971 -59.7057 -15.4936 13.3096 -15.4936 -16.7635 GPRESSAVG: 44655500 15.2417 59.6805 15.6764 62.3312 -59.412 -14.8663 12.0394 -15.2745 -17.9425 TIMING: 44655500 CPU: 31305.5, 0.00903866/step Wall: 31305.5, 0.00903866/step, 13.4186 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44655500 1813.8095 10255.0210 6840.9603 87.0869 -67800.3384 -644.6904 0.0000 0.0000 22165.6715 -27282.4797 313.2343 -49448.1511 -27099.0310 309.4389 91.2480 116.6319 310300.7019 -20.6496 -20.7042 PRESSURE: 44656000 -313.119 -287.901 -149.887 -287.901 -268.375 -34.9222 -149.887 -34.9222 81.5308 GPRESSURE: 44656000 -308.662 -185.935 -112.544 -214.353 -160.946 171.638 -347.341 -168.033 25.9503 PRESSAVG: 44656000 29.1295 5.88755 -19.1768 5.88755 24.1915 -83.3019 -19.1768 -83.3019 -10.4027 GPRESSAVG: 44656000 30.2391 6.32044 -19.4826 3.30152 22.2927 -82.1827 -19.2641 -81.8067 -10.0626 TIMING: 44656000 CPU: 31310, 0.00883207/step Wall: 31310, 0.00883207/step, 13.1107 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44656000 1929.5332 10332.7612 6797.6004 71.5347 -67436.5789 -755.0973 0.0000 0.0000 21892.5839 -27167.6628 309.3752 -49060.2467 -27005.7163 310.3856 -166.6544 -147.8860 310561.0007 14.3061 14.1564 PRESSURE: 44656500 188.066 251.254 281.195 251.254 524.495 -142.144 281.195 -142.144 486.194 GPRESSURE: 44656500 193.853 406.399 334.98 200.774 563.613 -208.396 4.09643 -14.7942 545.14 PRESSAVG: 44656500 79.7608 -8.09343 8.374 -8.09343 -69.3383 -20.0711 8.374 -20.0711 -26.3785 GPRESSAVG: 44656500 79.2976 -7.70774 7.72912 -7.23055 -69.8327 -21.3958 9.30291 -18.7069 -25.9143 TIMING: 44656500 CPU: 31314.4, 0.00885069/step Wall: 31314.4, 0.00885069/step, 13.1371 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44656500 1898.7662 10176.9325 6852.6734 92.7507 -67981.2069 -459.9446 0.0000 0.0000 21948.1846 -27471.8441 310.1609 -49420.0287 -27302.1730 310.4190 399.5853 434.2018 310022.1708 -5.3187 -5.4832 LDB: ============= START OF LOAD BALANCING ============== 31316.3 LDB: ============== END OF LOAD BALANCING =============== 31316.3 LDB: =============== DONE WITH MIGRATION ================ 31316.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31316.7 LDB: Largest compute 280 load 0.038488 is 12.8% of average load 0.301572 LDB: Average compute 0.011412 is 3.8% of average load 0.301572 LDB: TIME 31316.7 LOAD: AVG 0.301572 MAX 0.321909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31316.7 LOAD: AVG 0.301572 MAX 0.321909 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31316.7 LOAD: AVG 0.301572 MAX 0.319542 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31316.7 LDB: =============== DONE WITH MIGRATION ================ 31316.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44657000 605.815 280.834 211.229 280.834 15.6684 -55.5652 211.229 -55.5652 160.534 GPRESSURE: 44657000 692.04 145.076 240.355 146.462 -109.522 -156.867 254.818 -100.594 197.705 PRESSAVG: 44657000 74.6049 23.4481 -20.0327 23.4481 -48.8003 -46.2419 -20.0327 -46.2419 17.9449 GPRESSAVG: 44657000 74.7796 23.1937 -19.4967 23.1286 -47.8551 -45.1931 -22.3409 -45.0144 19.1443 TIMING: 44657000 CPU: 31318.8, 0.00883206/step Wall: 31318.8, 0.00883206/step, 13.1083 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44657000 1853.0041 10373.9436 6860.8841 78.2729 -67896.4136 -715.1886 0.0000 0.0000 21782.9451 -27662.5523 307.8258 -49445.4974 -27487.3488 309.3838 260.6727 260.0742 308871.1795 14.5832 15.3563 PRESSURE: 44657500 -229.535 42.1662 -127.652 42.1662 -382.501 -67.248 -127.652 -67.248 -791.22 GPRESSURE: 44657500 -264.563 40.8479 -177.335 102.496 -437.516 -0.932947 -183.573 -147.703 -629.12 PRESSAVG: 44657500 41.947 -25.6229 -7.32506 -25.6229 -49.139 -102.521 -7.32506 -102.521 34.1607 GPRESSAVG: 44657500 40.7516 -26.4251 -9.04663 -23.9202 -47.4883 -104.276 -5.42181 -99.8706 34.087 TIMING: 44657500 CPU: 31323.2, 0.00888453/step Wall: 31323.2, 0.00888453/step, 13.1849 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44657500 1906.1483 10282.7746 6838.6550 92.4438 -67683.4759 -677.2913 0.0000 0.0000 21624.6464 -27616.0991 305.5888 -49240.7455 -27442.8969 307.9662 -467.7520 -443.7329 310862.8031 8.9896 9.1168 PRESSURE: 44658000 55.4709 66.9873 -82.0779 66.9873 115.792 -318.767 -82.0779 -318.767 -595.455 GPRESSURE: 44658000 96.2035 92.4505 -94.2215 48.2522 31.5783 -238.687 -95.6477 -103.529 -420.295 PRESSAVG: 44658000 24.7061 4.20594 -1.5294 4.20594 -14.0177 -21.6512 -1.5294 -21.6512 10.2146 GPRESSAVG: 44658000 23.4679 6.92881 -0.734949 6.10382 -13.1625 -20.8046 -1.06736 -22.0479 9.88521 TIMING: 44658000 CPU: 31327.6, 0.00881099/step Wall: 31327.6, 0.00881099/step, 13.0745 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44658000 1862.4059 10327.3626 6842.5936 79.2081 -67820.3023 -632.4394 0.0000 0.0000 22034.8143 -27306.3572 311.3851 -49341.1715 -27134.4369 309.4154 -141.3974 -97.5045 310277.1179 6.9677 6.7302 LDB: ============= START OF LOAD BALANCING ============== 31330.5 LDB: ============== END OF LOAD BALANCING =============== 31330.5 LDB: =============== DONE WITH MIGRATION ================ 31330.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31330.8 LDB: Largest compute 280 load 0.036672 is 12.2% of average load 0.301114 LDB: Average compute 0.011385 is 3.8% of average load 0.301114 LDB: TIME 31330.8 LOAD: AVG 0.301114 MAX 0.325123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31330.8 LOAD: AVG 0.301114 MAX 0.325123 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31330.8 LOAD: AVG 0.301114 MAX 0.319026 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31330.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31330.8 PRESSURE: 44658500 849.728 -131.424 250.297 -131.424 -591.292 -131.397 250.297 -131.397 224.586 GPRESSURE: 44658500 606.356 -216.097 248.225 -21.5247 -358.707 -322.053 134.926 21.3834 308.915 PRESSAVG: 44658500 53.6552 -0.443954 7.17418 -0.443954 -52.9371 39.4223 7.17418 39.4223 32.0101 GPRESSAVG: 44658500 51.9891 -1.0953 6.86902 1.72164 -52.057 37.3206 7.25694 37.395 31.0031 TIMING: 44658500 CPU: 31332.1, 0.00888298/step Wall: 31332.1, 0.00888298/step, 13.1801 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44658500 1783.8555 10458.6469 6905.3093 84.3355 -67620.1120 -864.8170 0.0000 0.0000 21982.4479 -27270.3338 310.6451 -49252.7817 -27095.2193 310.0899 161.0075 185.5211 309887.6833 10.9094 10.3118 PRESSURE: 44659000 454.132 427.313 -97.4544 427.313 -61.7103 -187.573 -97.4544 -187.573 -145.339 GPRESSURE: 44659000 453.318 122.783 -219.929 275.927 -28.846 -357.752 -8.1058 -87.2691 -177.212 PRESSAVG: 44659000 30.9406 3.76053 -20.485 3.76053 -31.8761 -46.8577 -20.485 -46.8577 -16.5841 GPRESSAVG: 44659000 31.8639 4.66943 -21.7966 1.2102 -32.4052 -46.3729 -18.9859 -45.6415 -15.3068 TIMING: 44659000 CPU: 31336.5, 0.00881235/step Wall: 31336.5, 0.00881235/step, 13.0741 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44659000 1812.2986 10322.1097 6911.9851 82.6048 -67688.9241 -688.6403 0.0000 0.0000 21938.2785 -27310.2876 310.0209 -49248.5661 -27139.4871 309.9905 82.3608 82.4198 311106.2648 -5.8399 -5.2827 PRESSURE: 44659500 12.4047 15.7502 196.436 15.7502 136.749 -102.514 196.436 -102.514 105.117 GPRESSURE: 44659500 138.26 102.213 243.837 59.5788 89.669 -50.4665 265.125 -10.6578 28.5789 PRESSAVG: 44659500 -36.9993 22.2754 -0.45819 22.2754 56.8738 -52.1349 -0.45819 -52.1349 -6.13167 GPRESSAVG: 44659500 -38.156 22.0376 0.074922 23.2137 56.4113 -51.2441 -3.00939 -54.0162 -4.77496 TIMING: 44659500 CPU: 31340.9, 0.00885059/step Wall: 31340.9, 0.00885058/step, 13.1296 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44659500 1907.2267 10262.4157 6836.2639 84.1361 -67621.2558 -646.9832 0.0000 0.0000 21878.0759 -27300.1207 309.1701 -49178.1966 -27132.2987 310.0564 84.7569 85.5026 310663.9211 4.5809 4.4935 LDB: ============= START OF LOAD BALANCING ============== 31344.6 LDB: ============== END OF LOAD BALANCING =============== 31344.6 LDB: =============== DONE WITH MIGRATION ================ 31344.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31345 LDB: Largest compute 280 load 0.042187 is 14.0% of average load 0.300817 LDB: Average compute 0.011389 is 3.8% of average load 0.300817 LDB: TIME 31345 LOAD: AVG 0.300817 MAX 0.336597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31345 LOAD: AVG 0.300817 MAX 0.336597 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31345 LOAD: AVG 0.300817 MAX 0.318841 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31345 LDB: =============== DONE WITH MIGRATION ================ 31345 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44660000 WRITING COORDINATES TO RESTART FILE AT STEP 44660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44660000 -129.108 28.9095 -4.12843 28.9095 -375.869 201.602 -4.12843 201.602 55.8559 GPRESSURE: 44660000 -199.294 224.04 -147.075 -86.47 -297.86 125.895 19.7822 180.772 37.6463 PRESSAVG: 44660000 46.3925 -37.4241 -6.34576 -37.4241 -59.7743 -63.7002 -6.34576 -63.7002 24.4843 GPRESSAVG: 44660000 45.5734 -37.5624 -5.55677 -37.0511 -59.7749 -64.3548 -8.30561 -66.027 25.1092 TIMING: 44660000 CPU: 31345.4, 0.00890151/step Wall: 31345.4, 0.00890151/step, 13.2039 hours remaining, 3750.468750 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: 44660000 1888.5422 10427.4540 6836.6598 71.9509 -67418.2741 -819.8157 0.0000 0.0000 22029.2082 -26984.2746 311.3059 -49013.4828 -26812.2293 311.2265 -149.7069 -153.1692 311114.7540 3.7008 3.6359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44660000 PRESSURE: 44660500 -265.907 61.9173 -38.6303 61.9173 635.435 301.478 -38.6303 301.478 -245.477 GPRESSURE: 44660500 -127.062 60.1133 154.098 103.82 597.675 265.784 -231.469 306.401 -336.991 PRESSAVG: 44660500 71.5898 11.9737 11.2019 11.9737 -57.2119 4.99689 11.2019 4.99689 -15.6585 GPRESSAVG: 44660500 72.6513 11.835 12.0295 12.4689 -56.1301 4.38436 12.2314 4.38931 -16.1862 TIMING: 44660500 CPU: 31349.8, 0.00895895/step Wall: 31349.8, 0.00895895/step, 13.2879 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44660500 1897.8120 10410.5193 6908.9210 69.1847 -67686.5696 -819.2531 0.0000 0.0000 21933.0999 -27286.2858 309.9477 -49219.3857 -27122.1028 311.1917 41.3505 44.5404 310224.7212 -0.4269 0.1117 PRESSURE: 44661000 -616.138 93.9683 -478.039 93.9683 -666.991 -56.7133 -478.039 -56.7133 -448.795 GPRESSURE: 44661000 -630.826 39.6909 -187.164 107.97 -617.316 119.696 -435.523 -83.1264 -484.22 PRESSAVG: 44661000 -59.602 34.502 10.3165 34.502 8.7274 -10.6739 10.3165 -10.6739 -1.35924 GPRESSAVG: 44661000 -58.2631 36.1957 10.0254 35.8024 8.49074 -12.2084 8.97199 -11.9791 -1.09524 TIMING: 44661000 CPU: 31354.3, 0.0089278/step Wall: 31354.3, 0.0089278/step, 13.2404 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44661000 1881.3882 10350.2050 6920.1994 76.2532 -67826.2516 -653.8412 0.0000 0.0000 21975.6014 -27276.4455 310.5483 -49252.0469 -27103.0792 309.2724 -577.3080 -577.4539 311442.6382 -17.4113 -16.9559 LDB: ============= START OF LOAD BALANCING ============== 31358.9 LDB: ============== END OF LOAD BALANCING =============== 31358.9 LDB: =============== DONE WITH MIGRATION ================ 31358.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31359.3 LDB: Largest compute 280 load 0.045493 is 15.0% of average load 0.303262 LDB: Average compute 0.011406 is 3.8% of average load 0.303262 LDB: TIME 31359.3 LOAD: AVG 0.303262 MAX 0.334422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31359.3 LOAD: AVG 0.303262 MAX 0.334422 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31359.3 LOAD: AVG 0.303262 MAX 0.321387 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31359.3 LDB: =============== DONE WITH MIGRATION ================ 31359.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44661500 105.267 -165.528 -13.0439 -165.528 -220.646 207.436 -13.0439 207.436 -365.247 GPRESSURE: 44661500 341.244 -349.5 -100.556 -43.9732 -369.57 260.151 184.01 21.7231 -390.279 PRESSAVG: 44661500 -23.8492 58.304 -51.9371 58.304 36.8611 -4.1046 -51.9371 -4.1046 -1.9457 GPRESSAVG: 44661500 -24.8129 57.6908 -52.5239 57.4755 36.3738 -5.77962 -50.1999 -2.2287 -1.90631 TIMING: 44661500 CPU: 31358.8, 0.00890144/step Wall: 31358.8, 0.00890144/step, 13.2001 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44661500 1867.0871 10340.2784 6867.8942 86.4990 -67536.3875 -900.4147 0.0000 0.0000 21867.9542 -27407.0893 309.0271 -49275.0435 -27223.7479 310.8767 -160.2088 -139.5354 310272.7447 3.6887 3.2182 PRESSURE: 44662000 -342.52 28.7001 125.549 28.7001 -190.524 -260.738 125.549 -260.738 639.931 GPRESSURE: 44662000 -39.5461 86.7374 114.209 3.0786 -247.464 -423.135 -10.0875 -270.514 508.661 PRESSAVG: 44662000 -50.0709 -5.1058 18.0895 -5.1058 66.6321 -51.2093 18.0895 -51.2093 -31.999 GPRESSAVG: 44662000 -51.3358 -4.53612 19.9966 -5.70447 67.2415 -50.6817 16.5781 -51.265 -32.1226 TIMING: 44662000 CPU: 31363.2, 0.00889479/step Wall: 31363.2, 0.00889479/step, 13.189 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44662000 1875.8419 10364.2818 6840.0412 90.1851 -67817.7639 -691.6240 0.0000 0.0000 22110.5752 -27228.4627 312.4557 -49339.0379 -27057.9417 310.2012 35.6289 73.8835 310093.5807 -5.1460 -5.4056 PRESSURE: 44662500 62.9796 -145.673 -187.114 -145.673 -83.8526 -51.9955 -187.114 -51.9955 260.264 GPRESSURE: 44662500 -22.4076 -178.286 -94.4326 95.7399 -1.98402 -46.0693 -131.447 -34.0996 251.644 PRESSAVG: 44662500 -47.3435 -47.7164 58.2439 -47.7164 25.7237 -3.52267 58.2439 -3.52267 -28.4303 GPRESSAVG: 44662500 -46.3018 -46.2719 57.778 -47.8087 26.0797 -5.45463 58.9833 -3.05785 -29.3335 TIMING: 44662500 CPU: 31367.7, 0.0088946/step Wall: 31367.7, 0.0088946/step, 13.1875 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44662500 1845.7995 10449.2464 6931.1794 96.8516 -67910.9581 -564.7543 0.0000 0.0000 21947.6580 -27204.9775 310.1534 -49152.6355 -27043.0366 309.7169 79.7971 75.7509 310104.4583 -16.6834 -16.5185 LDB: ============= START OF LOAD BALANCING ============== 31373.2 LDB: ============== END OF LOAD BALANCING =============== 31373.2 LDB: =============== DONE WITH MIGRATION ================ 31373.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31373.5 LDB: Largest compute 93 load 0.038661 is 12.8% of average load 0.302795 LDB: Average compute 0.011412 is 3.8% of average load 0.302795 LDB: TIME 31373.5 LOAD: AVG 0.302795 MAX 0.332799 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31373.5 LOAD: AVG 0.302795 MAX 0.332799 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31373.5 LOAD: AVG 0.302795 MAX 0.320585 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31373.5 LDB: =============== DONE WITH MIGRATION ================ 31373.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44663000 -155.721 -75.4826 826.533 -75.4826 90.6697 65.142 826.533 65.142 617.192 GPRESSURE: 44663000 -224.524 -96.1377 836.989 -104.08 346.703 82.6073 412.497 84.3997 479.385 PRESSAVG: 44663000 -50.9744 3.37389 2.51707 3.37389 38.55 -16.0926 2.51707 -16.0926 17.0035 GPRESSAVG: 44663000 -51.2401 3.65949 1.22109 2.65158 38.2172 -15.8714 0.85908 -16.6397 16.8088 TIMING: 44663000 CPU: 31372.1, 0.00892651/step Wall: 31372.1, 0.0089265/step, 13.2335 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44663000 1843.7875 10384.7447 6915.5869 71.9327 -67895.4456 -676.0326 0.0000 0.0000 21767.5232 -27587.9032 307.6079 -49355.4264 -27415.3945 309.6143 184.0470 200.5215 310123.6259 1.5264 1.2620 PRESSURE: 44663500 -15.307 275.485 159.192 275.485 377.918 273.937 159.192 273.937 123.835 GPRESSURE: 44663500 -36.9503 163.84 92.4954 191.352 350.784 359.378 51.426 1.84635 250.327 PRESSAVG: 44663500 -12.7506 9.28218 27.6582 9.28218 -32.315 -92.4985 27.6582 -92.4985 15.6618 GPRESSAVG: 44663500 -13.0497 9.08818 30.338 9.46059 -31.6105 -92.1309 30.739 -95.1265 17.316 TIMING: 44663500 CPU: 31376.6, 0.0089042/step Wall: 31376.6, 0.0089042/step, 13.1992 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44663500 1918.4692 10211.4404 6906.5519 85.7491 -67806.2329 -636.8003 0.0000 0.0000 21717.7232 -27603.0994 306.9041 -49320.8226 -27434.4604 308.7497 162.1489 188.0534 310390.9045 -9.8013 -9.1147 PRESSURE: 44664000 285.908 -279.148 292.311 -279.148 184.084 10.6447 292.311 10.6447 -38.5289 GPRESSURE: 44664000 332.492 -222.499 221.364 33.9215 174.889 91.8126 359.238 20.5307 -22.3305 PRESSAVG: 44664000 4.34475 44.5111 74.4326 44.5111 52.3732 4.90973 74.4326 4.90973 2.90848 GPRESSAVG: 44664000 5.32534 46.9805 73.2872 42.794 52.4603 5.9124 75.4899 3.17412 3.91082 TIMING: 44664000 CPU: 31381, 0.00888871/step Wall: 31381, 0.00888871/step, 13.175 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44664000 1899.1988 10287.4266 6851.1175 91.1328 -67771.8183 -664.6232 0.0000 0.0000 22062.2280 -27245.3378 311.7725 -49307.5658 -27067.1758 310.5305 143.8208 161.6835 310702.6201 19.8755 20.5655 PRESSURE: 44664500 94.2655 -223.226 39.4223 -223.226 -285.953 -10.4184 39.4223 -10.4184 24.4057 GPRESSURE: 44664500 310.399 -121.986 -119.349 -316.308 -207.922 120.767 193.705 -168.889 -169.024 PRESSAVG: 44664500 5.74766 53.6871 14.2768 53.6871 -4.37114 -14.8549 14.2768 -14.8549 20.3957 GPRESSAVG: 44664500 6.02106 54.0707 11.5557 55.2957 -4.12109 -14.2909 13.2369 -14.9954 22.1453 TIMING: 44664500 CPU: 31385.4, 0.00886414/step Wall: 31385.4, 0.00886414/step, 13.1374 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44664500 1882.6317 10372.2220 6916.1726 85.2949 -67719.7234 -700.9272 0.0000 0.0000 22234.2577 -26930.0717 314.2035 -49164.3294 -26746.7000 310.8055 -55.7607 -22.1824 310365.2479 7.2574 8.0151 LDB: ============= START OF LOAD BALANCING ============== 31387.4 LDB: ============== END OF LOAD BALANCING =============== 31387.4 LDB: =============== DONE WITH MIGRATION ================ 31387.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31387.8 LDB: Largest compute 280 load 0.040592 is 13.5% of average load 0.301098 LDB: Average compute 0.011375 is 3.8% of average load 0.301098 LDB: TIME 31387.8 LOAD: AVG 0.301098 MAX 0.324373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31387.8 LOAD: AVG 0.301098 MAX 0.324373 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31387.8 LOAD: AVG 0.301098 MAX 0.318754 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31387.8 LDB: =============== DONE WITH MIGRATION ================ 31387.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44665000 WRITING COORDINATES TO RESTART FILE AT STEP 44665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44665000 -354.283 153.521 407.706 153.521 -94.7711 -171.117 407.706 -171.117 269.171 GPRESSURE: 44665000 -168.297 273.957 425.303 65.696 -141.065 -186.513 64.8647 -258.92 207.987 PRESSAVG: 44665000 -2.35538 14.8608 20.2852 14.8608 -36.2399 61.2718 20.2852 61.2718 -25.9336 GPRESSAVG: 44665000 -3.20718 15.0627 21.7092 12.1136 -36.375 61.9067 20.1047 59.8785 -25.5688 TIMING: 44665000 CPU: 31389.9, 0.00891503/step Wall: 31389.9, 0.00891503/step, 13.2116 hours remaining, 3750.468750 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: 44665000 1820.1796 10405.5395 6855.9252 85.2118 -67639.1167 -824.4060 0.0000 0.0000 22078.1010 -27218.5656 311.9968 -49296.6666 -27042.3299 311.8191 -59.9611 -33.7916 309770.3766 -21.5096 -21.7170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44665000 PRESSURE: 44665500 122.957 112 5.79573 112 -444.016 285.899 5.79573 285.899 -466.104 GPRESSURE: 44665500 -42.205 172.576 94.0117 208.203 -305.647 424.176 -44.8016 143.771 -415.638 PRESSAVG: 44665500 17.6492 -23.272 20.004 -23.272 -68.0609 49.1475 20.004 49.1475 -22.6285 GPRESSAVG: 44665500 17.1554 -24.4917 20.4671 -21.8943 -67.7403 48.2733 17.9525 49.1227 -23.7531 TIMING: 44665500 CPU: 31394.3, 0.00884795/step Wall: 31394.3, 0.00884795/step, 13.1109 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44665500 1871.9973 10347.7466 6861.8407 80.1998 -67802.8902 -550.8276 0.0000 0.0000 21934.5620 -27257.3713 309.9684 -49191.9333 -27087.3257 310.2361 -262.3876 -254.4968 311159.4897 -24.3467 -24.7793 PRESSURE: 44666000 114.768 -11.7833 -195.36 -11.7833 186.105 304.15 -195.36 304.15 -188.171 GPRESSURE: 44666000 21.6966 86.7565 -158.134 -60.8451 345.56 169.962 -54.5482 234.33 -206.923 PRESSAVG: 44666000 63.7657 6.24502 19.5322 6.24502 -97.0393 7.33685 19.5322 7.33685 -21.0761 GPRESSAVG: 44666000 63.0617 6.16315 20.4517 6.99796 -98.6726 9.29731 20.4583 6.53261 -22.2435 TIMING: 44666000 CPU: 31398.7, 0.00882578/step Wall: 31398.7, 0.00882578/step, 13.0769 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44666000 1881.0096 10251.7641 6886.1102 85.1710 -67853.1171 -470.7185 0.0000 0.0000 21899.7264 -27320.0542 309.4761 -49219.7806 -27150.1853 309.4878 37.5672 53.4446 311709.9743 -18.1166 -19.2848 LDB: ============= START OF LOAD BALANCING ============== 31401.6 LDB: ============== END OF LOAD BALANCING =============== 31401.6 LDB: =============== DONE WITH MIGRATION ================ 31401.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31401.9 LDB: Largest compute 280 load 0.041495 is 13.8% of average load 0.300459 LDB: Average compute 0.011335 is 3.8% of average load 0.300459 LDB: TIME 31401.9 LOAD: AVG 0.300459 MAX 0.328951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31401.9 LOAD: AVG 0.300459 MAX 0.328951 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31401.9 LOAD: AVG 0.300459 MAX 0.317798 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31401.9 LDB: =============== DONE WITH MIGRATION ================ 31401.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44666500 13.8624 -194.834 -77.2594 -194.834 -62.9139 -205.658 -77.2594 -205.658 501.191 GPRESSURE: 44666500 106.366 -419.276 -55.3404 -134.414 -135.663 -149.977 -22.0089 -139.939 456.699 PRESSAVG: 44666500 22.6482 0.798924 13.2173 0.798924 -55.0583 -72.2695 13.2173 -72.2695 22.6564 GPRESSAVG: 44666500 21.4069 0.142273 10.5362 1.37804 -55.423 -74.9446 16.746 -72.0846 21.9328 TIMING: 44666500 CPU: 31403.2, 0.00887803/step Wall: 31403.2, 0.00887803/step, 13.1531 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44666500 1815.7249 10450.6811 6924.6523 82.4341 -67836.3643 -667.9162 0.0000 0.0000 21682.3303 -27548.4577 306.4040 -49230.7880 -27371.7604 308.6044 150.7132 142.4675 311222.0170 -3.2512 -4.0278 PRESSURE: 44667000 -164.956 178.493 243.829 178.493 36.4537 66.0112 243.829 66.0112 -413.647 GPRESSURE: 44667000 -126.166 206.567 141.345 175.263 51.7469 -6.57926 329.834 194.234 -357.665 PRESSAVG: 44667000 -15.8187 14.3798 -66.069 14.3798 -34.399 -82.2403 -66.069 -82.2403 3.45003 GPRESSAVG: 44667000 -17.8334 14.4034 -64.4911 14.7484 -35.8765 -80.4366 -66.709 -83.6212 4.22853 TIMING: 44667000 CPU: 31407.6, 0.00888839/step Wall: 31407.6, 0.00888839/step, 13.1672 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44667000 1813.9191 10364.8192 6885.5126 79.9030 -68069.6039 -475.3674 0.0000 0.0000 21981.6483 -27419.1691 310.6338 -49400.8174 -27242.1254 308.4751 -180.7165 -144.0282 312432.1213 -15.5892 -16.4938 PRESSURE: 44667500 417.095 63.8502 125.191 63.8502 184.988 347.374 125.191 347.374 435.124 GPRESSURE: 44667500 258.119 109.948 189.995 -174.881 222.691 283.018 -133.637 328.328 633.391 PRESSAVG: 44667500 33.4372 -4.08253 37.2054 -4.08253 2.45869 -6.84225 37.2054 -6.84225 -42.3517 GPRESSAVG: 44667500 33.4082 -3.29313 36.7836 -3.44523 1.297 -7.64332 36.0933 -3.84898 -40.9997 TIMING: 44667500 CPU: 31412.1, 0.00892853/step Wall: 31412.1, 0.00892853/step, 13.2254 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44667500 1863.9682 10387.6526 6880.5440 70.7917 -67993.6860 -518.4002 0.0000 0.0000 21860.7834 -27448.3463 308.9258 -49309.1297 -27276.3981 309.5596 345.7358 371.4004 310660.8712 -2.1519 -2.0982 LDB: ============= START OF LOAD BALANCING ============== 31415.8 LDB: ============== END OF LOAD BALANCING =============== 31415.8 LDB: =============== DONE WITH MIGRATION ================ 31415.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31416.2 LDB: Largest compute 120 load 0.040665 is 13.4% of average load 0.302936 LDB: Average compute 0.011420 is 3.8% of average load 0.302936 LDB: TIME 31416.2 LOAD: AVG 0.302936 MAX 0.325941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31416.2 LOAD: AVG 0.302936 MAX 0.325941 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31416.2 LOAD: AVG 0.302936 MAX 0.320754 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31416.2 LDB: =============== DONE WITH MIGRATION ================ 31416.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44668000 -617.27 95.4664 71.566 95.4664 -969.584 169.17 71.566 169.17 -70.4161 GPRESSURE: 44668000 -622.592 40.8419 -76.4656 -69.7192 -849.465 91.3484 -360.831 337.127 -137.277 PRESSAVG: 44668000 2.33553 -31.9404 21.5308 -31.9404 41.9147 -28.1716 21.5308 -28.1716 8.29356 GPRESSAVG: 44668000 0.886949 -29.5252 19.7573 -33.9355 41.3993 -27.5026 23.5973 -30.7822 6.76884 TIMING: 44668000 CPU: 31416.6, 0.00900557/step Wall: 31416.6, 0.00900557/step, 13.3383 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44668000 1866.8759 10361.7361 6917.8190 84.4231 -67919.6668 -705.8634 0.0000 0.0000 21879.2451 -27515.4310 309.1867 -49394.6760 -27344.8035 309.9844 -552.4232 -536.4445 310146.2361 17.5146 16.3517 PRESSURE: 44668500 148.075 28.4371 253.533 28.4371 -173.95 -122.117 253.533 -122.117 279.851 GPRESSURE: 44668500 337.225 69.5266 463.537 -177.848 -153.04 -326.06 326.368 -173.888 146.119 PRESSAVG: 44668500 -19.1579 -52.4134 1.46598 -52.4134 46.6436 -1.11226 1.46598 -1.11226 2.93147 GPRESSAVG: 44668500 -18.2359 -51.9093 0.506494 -50.1898 45.4641 -3.76044 1.23732 -3.49763 3.12217 TIMING: 44668500 CPU: 31421.1, 0.00894174/step Wall: 31421.1, 0.00894174/step, 13.2425 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44668500 1917.3093 10386.4535 6905.8456 92.3474 -67996.6833 -496.4397 0.0000 0.0000 22057.9928 -27133.1742 311.7126 -49191.1670 -26957.6665 310.0757 84.6588 110.1014 309656.7215 10.1391 10.1168 PRESSURE: 44669000 347.123 -110.917 -274.978 -110.917 686.455 87.5196 -274.978 87.5196 433.575 GPRESSURE: 44669000 305.333 -280.789 -68.1524 -200.764 722.47 64.4899 -236.558 81.2309 566.13 PRESSAVG: 44669000 -41.7365 -30.1575 33.1391 -30.1575 68.8362 -70.195 33.1391 -70.195 27.4656 GPRESSAVG: 44669000 -41.7974 -32.7833 34.2799 -29.1452 67.5587 -70.7319 32.7428 -68.6376 26.7408 TIMING: 44669000 CPU: 31425.6, 0.0090174/step Wall: 31425.6, 0.0090174/step, 13.3533 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44669000 1896.5968 10350.7784 6889.0894 80.9950 -67933.6797 -690.7697 0.0000 0.0000 21933.7827 -27473.2071 309.9574 -49406.9897 -27294.6205 310.2935 489.0511 531.3109 308903.9983 18.1884 17.5007 LDB: ============= START OF LOAD BALANCING ============== 31430.2 LDB: ============== END OF LOAD BALANCING =============== 31430.2 LDB: =============== DONE WITH MIGRATION ================ 31430.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31430.6 LDB: Largest compute 120 load 0.037605 is 12.4% of average load 0.302158 LDB: Average compute 0.011426 is 3.8% of average load 0.302158 LDB: TIME 31430.6 LOAD: AVG 0.302158 MAX 0.330186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31430.6 LOAD: AVG 0.302158 MAX 0.330186 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31430.6 LOAD: AVG 0.302158 MAX 0.320258 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31430.6 LDB: =============== DONE WITH MIGRATION ================ 31430.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44669500 97.0767 -23.4492 -228.64 -23.4492 116.028 4.93744 -228.64 4.93744 1001.07 GPRESSURE: 44669500 93.4822 -159.213 -153.76 -31.8766 161.698 -19.6443 -301.589 -85.4446 1012.39 PRESSAVG: 44669500 -24.4254 -7.87954 60.4743 -7.87954 42.2499 -16.7011 60.4743 -16.7011 3.33955 GPRESSAVG: 44669500 -24.8955 -6.68089 60.0853 -9.4623 44.8926 -16.7103 63.1516 -14.7939 1.20206 TIMING: 44669500 CPU: 31430.1, 0.00895695/step Wall: 31430.1, 0.00895695/step, 13.2625 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44669500 1841.6776 10326.1627 6882.9965 87.7082 -67786.2554 -699.9897 0.0000 0.0000 22112.0750 -27235.6252 312.4769 -49347.7002 -27063.6034 310.1243 404.7239 422.5232 309267.7334 7.0547 7.0664 PRESSURE: 44670000 -388.069 -55.601 -237.356 -55.601 -649.879 142.695 -237.356 142.695 334.562 GPRESSURE: 44670000 -322.398 -200.69 -306.807 68.5318 -495.749 64.906 -83.5145 118.044 186.572 PRESSAVG: 44670000 -18.022 -46.7093 -2.23116 -46.7093 44.794 -20.0588 -2.23116 -20.0588 -24.0557 GPRESSAVG: 44670000 -20.1855 -47.5605 -3.65158 -46.5315 45.3598 -18.2888 -2.50383 -22.9301 -24.6654 TIMING: 44670000 CPU: 31434.5, 0.00894035/step Wall: 31434.5, 0.00894035/step, 13.2367 hours remaining, 3750.468750 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: 44670000 1868.7238 10244.9205 6890.9575 74.0796 -67491.3925 -894.9250 0.0000 0.0000 21942.4916 -27365.1445 310.0804 -49307.6361 -27199.1345 310.1390 -234.4620 -210.5251 310817.8251 0.9055 0.1696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44670000 WRITING COORDINATES TO DCD FILE AT STEP 44670000 WRITING COORDINATES TO RESTART FILE AT STEP 44670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44670500 399.621 -35.5304 217.745 -35.5304 434.765 274.567 217.745 274.567 488.804 GPRESSURE: 44670500 509.137 -149.491 205.975 9.59631 371.296 268.182 382.693 402.771 450.337 PRESSAVG: 44670500 50.0274 -87.6212 -6.16271 -87.6212 -2.70977 24.3988 -6.16271 24.3988 -16.9289 GPRESSAVG: 44670500 50.4814 -88.8693 -5.86409 -87.9056 -1.80225 22.3952 -8.68749 22.2916 -17.7425 TIMING: 44670500 CPU: 31439, 0.00902915/step Wall: 31439, 0.00902915/step, 13.3669 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44670500 1847.1167 10275.3320 6919.1845 69.1887 -67636.1482 -692.6601 0.0000 0.0000 21832.6250 -27385.3614 308.5278 -49217.9865 -27219.7283 309.9536 441.0634 443.5903 309952.1446 10.1296 10.3122 LDB: ============= START OF LOAD BALANCING ============== 31444.5 LDB: ============== END OF LOAD BALANCING =============== 31444.5 LDB: =============== DONE WITH MIGRATION ================ 31444.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31444.9 LDB: Largest compute 280 load 0.039705 is 13.2% of average load 0.301081 LDB: Average compute 0.011343 is 3.8% of average load 0.301081 LDB: TIME 31444.9 LOAD: AVG 0.301081 MAX 0.334248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31444.9 LOAD: AVG 0.301081 MAX 0.334248 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31444.9 LOAD: AVG 0.301081 MAX 0.319106 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31444.9 LDB: =============== DONE WITH MIGRATION ================ 31444.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44671000 225.669 178.436 -3.7346 178.436 -159.375 230.081 -3.7346 230.081 -150.526 GPRESSURE: 44671000 316.849 -85.6123 -164.211 131.396 -153.006 300.812 7.28985 19.5552 -137.375 PRESSAVG: 44671000 51.5836 12.1259 66.0526 12.1259 -76.84 -18.7713 66.0526 -18.7713 26.8901 GPRESSAVG: 44671000 51.8373 11.9658 65.945 14.4301 -77.4241 -18.2715 66.917 -18.9188 26.4111 TIMING: 44671000 CPU: 31443.5, 0.00896311/step Wall: 31443.5, 0.00896311/step, 13.2679 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44671000 1833.7590 10240.3553 6846.7942 75.5722 -67775.9815 -516.8806 0.0000 0.0000 21639.0964 -27657.2849 305.7930 -49296.3813 -27497.8224 308.2615 -28.0775 8.8226 311804.7392 0.5446 0.2748 PRESSURE: 44671500 343.913 -335.99 398.408 -335.99 -563.729 -322.761 398.408 -322.761 -457.346 GPRESSURE: 44671500 269.33 -331.374 235.508 -283.006 -468.643 -438.098 172.542 -207.241 -424.923 PRESSAVG: 44671500 -6.16178 -23.0404 -0.578644 -23.0404 -67.8106 -8.01594 -0.578644 -8.01594 9.59027 GPRESSAVG: 44671500 -8.4946 -20.2596 -0.668537 -23.9164 -69.7832 -8.64848 -2.77653 -6.72186 10.1493 TIMING: 44671500 CPU: 31448, 0.00891328/step Wall: 31448, 0.00891328/step, 13.1929 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44671500 1911.3025 10429.2806 6856.2149 79.3901 -67723.4618 -700.1095 0.0000 0.0000 21716.0697 -27431.3135 306.8807 -49147.3832 -27260.1121 307.6443 -225.7207 -208.0787 310565.1511 -21.4607 -22.7095 PRESSURE: 44672000 386.338 176.933 -290.762 176.933 55.6215 12.0271 -290.762 12.0271 101.034 GPRESSURE: 44672000 518.575 157.242 -285.097 147.124 -10.9002 -74.8786 -50.9796 -62.2272 81.6196 PRESSAVG: 44672000 45.1338 33.0751 31.4181 33.0751 -28.898 40.7085 31.4181 40.7085 -3.50903 GPRESSAVG: 44672000 44.7128 33.4239 31.1867 33.1801 -29.5222 40.4408 32.6483 40.0152 -2.79521 TIMING: 44672000 CPU: 31452.4, 0.00890015/step Wall: 31452.4, 0.00890016/step, 13.1722 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44672000 1818.6978 10329.3305 6867.7362 92.0068 -67472.0939 -791.8359 0.0000 0.0000 21711.6806 -27444.4779 306.8187 -49156.1585 -27267.4652 308.6614 180.9979 196.4316 310831.2110 4.2423 4.1318 PRESSURE: 44672500 292.009 320.667 -11.791 320.667 385.872 86.4305 -11.791 86.4305 258.018 GPRESSURE: 44672500 265.021 292.744 -32.6099 210.901 382.734 66.6979 -13.6905 153.764 315.227 PRESSAVG: 44672500 19.331 89.0818 8.06424 89.0818 -40.8853 25.4868 8.06424 25.4868 -21.9413 GPRESSAVG: 44672500 20.483 90.1566 9.1812 91.0423 -39.5932 24.3656 6.96005 26.1349 -21.4045 TIMING: 44672500 CPU: 31456.9, 0.00889212/step Wall: 31456.9, 0.00889211/step, 13.1591 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44672500 1906.4371 10356.9937 6877.0977 74.5646 -68085.6802 -382.5964 0.0000 0.0000 21939.0086 -27314.1749 310.0312 -49253.1835 -27156.3847 309.0714 311.9665 320.9938 310836.1674 -14.4986 -13.5049 LDB: ============= START OF LOAD BALANCING ============== 31458.8 LDB: ============== END OF LOAD BALANCING =============== 31458.8 LDB: =============== DONE WITH MIGRATION ================ 31458.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31459.2 LDB: Largest compute 280 load 0.040519 is 13.4% of average load 0.302526 LDB: Average compute 0.011363 is 3.8% of average load 0.302526 LDB: TIME 31459.2 LOAD: AVG 0.302526 MAX 0.329232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31459.2 LOAD: AVG 0.302526 MAX 0.329232 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31459.2 LOAD: AVG 0.302526 MAX 0.320558 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31459.2 LDB: =============== DONE WITH MIGRATION ================ 31459.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44673000 -394.676 315.947 339.335 315.947 -129.99 397.37 339.335 397.37 510.171 GPRESSURE: 44673000 -199.218 265.723 255.152 85.94 -215.344 627.291 342.064 249.095 486.255 PRESSAVG: 44673000 35.5038 30.8299 0.107817 30.8299 -39.4991 -5.03871 0.107817 -5.03871 0.23763 GPRESSAVG: 44673000 35.0295 31.5628 -0.290204 32.3202 -38.5401 -2.57572 -1.44907 -3.73695 1.21873 TIMING: 44673000 CPU: 31461.3, 0.00895818/step Wall: 31461.3, 0.00895818/step, 13.2556 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44673000 1880.1744 10420.1872 6977.9724 79.8031 -68074.9689 -545.1905 0.0000 0.0000 21940.2548 -27321.7676 310.0488 -49262.0223 -27143.5603 309.4917 -4.8315 23.8977 309962.8588 -1.2526 -0.7639 PRESSURE: 44673500 -1249.57 233.557 -22.8807 233.557 -694.531 20.644 -22.8807 20.644 -970.208 GPRESSURE: 44673500 -1247.39 231.139 41.1558 394.34 -614.083 -67.9218 182.165 -138.847 -940.248 PRESSAVG: 44673500 65.1556 33.287 23.5676 33.287 -40.25 -3.67373 23.5676 -3.67373 12.4483 GPRESSAVG: 44673500 63.1409 34.0902 23.7766 33.8946 -39.8351 -2.89732 22.6785 -4.44374 12.0237 TIMING: 44673500 CPU: 31465.8, 0.00891551/step Wall: 31465.8, 0.00891551/step, 13.1912 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44673500 1867.8191 10414.1344 6884.3932 93.9256 -67483.6023 -878.5326 0.0000 0.0000 22066.7845 -27035.0781 311.8369 -49101.8626 -26863.9841 310.6243 -971.4355 -933.9071 312528.3789 12.4513 11.7765 PRESSURE: 44674000 -558.617 165.015 21.7249 165.015 -302.988 352.361 21.7249 352.361 242.101 GPRESSURE: 44674000 -606.665 35.6908 35.9037 205.084 -388.747 172.764 -53.0412 309.774 419.031 PRESSAVG: 44674000 103.286 9.08205 12.0811 9.08205 -77.1926 -13.4949 12.0811 -13.4949 24.0014 GPRESSAVG: 44674000 103.674 9.21422 12.8668 8.16436 -77.9651 -14.612 11.5092 -13.9829 24.8879 TIMING: 44674000 CPU: 31470.3, 0.00890977/step Wall: 31470.3, 0.00890977/step, 13.1815 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44674000 1819.3395 10282.2196 6896.8023 88.4284 -67660.2389 -791.0093 0.0000 0.0000 21912.9334 -27451.5249 309.6627 -49364.4583 -27277.0029 310.7876 -206.5014 -192.1269 310628.8527 16.6983 16.8656 LDB: ============= START OF LOAD BALANCING ============== 31473.1 LDB: ============== END OF LOAD BALANCING =============== 31473.1 LDB: =============== DONE WITH MIGRATION ================ 31473.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31473.5 LDB: Largest compute 280 load 0.040727 is 13.5% of average load 0.301793 LDB: Average compute 0.011391 is 3.8% of average load 0.301793 LDB: TIME 31473.5 LOAD: AVG 0.301793 MAX 0.322527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31473.5 LOAD: AVG 0.301793 MAX 0.322527 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31473.5 LOAD: AVG 0.301793 MAX 0.319837 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31473.5 LDB: =============== DONE WITH MIGRATION ================ 31473.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44674500 -371.86 135.654 26.3534 135.654 -484.454 -189.739 26.3534 -189.739 104.644 GPRESSURE: 44674500 -135.912 85.0867 -4.85616 -91.446 -528.761 -315.128 141.327 -165.988 -29.0955 PRESSAVG: 44674500 77.2181 16.3891 8.90176 16.3891 -15.5633 15.5825 8.90176 15.5825 15.9831 GPRESSAVG: 44674500 76.396 14.6658 7.0814 17.8039 -14.7564 16.3017 8.15925 16.8215 15.5573 TIMING: 44674500 CPU: 31474.7, 0.00894484/step Wall: 31474.7, 0.00894484/step, 13.2322 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44674500 1915.0352 10264.3513 6881.3371 74.6738 -67805.0138 -554.3402 0.0000 0.0000 21980.1396 -27243.8169 310.6125 -49223.9565 -27068.7610 309.8129 -250.5569 -231.2561 311447.8080 25.8793 25.7323 PRESSURE: 44675000 -617.299 -220.838 -21.5254 -220.838 39.2608 -34.1931 -21.5254 -34.1931 -367.6 GPRESSURE: 44675000 -346.008 -290.197 -183.488 -183.189 -265.544 -24.8794 -139.682 -4.86866 -301.273 PRESSAVG: 44675000 -24.1626 -25.1105 -28.0384 -25.1105 -36.3629 12.3658 -28.0384 12.3658 11.6301 GPRESSAVG: 44675000 -23.7479 -22.3161 -26.4724 -25.3317 -36.8113 12.2393 -26.0623 14.4084 14.2289 TIMING: 44675000 CPU: 31479.2, 0.00892517/step Wall: 31479.2, 0.00892517/step, 13.2018 hours remaining, 3750.468750 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: 44675000 1863.0773 10339.8173 6893.3561 85.4194 -67606.8100 -869.6764 0.0000 0.0000 22246.8512 -27047.9651 314.3815 -49294.8164 -26868.7440 310.5012 -315.2127 -304.2751 309739.9430 -16.2985 -15.4434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44675000 WRITING COORDINATES TO DCD FILE AT STEP 44675000 WRITING COORDINATES TO RESTART FILE AT STEP 44675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44675500 -288.094 -324.648 287.114 -324.648 -645.976 -445.977 287.114 -445.977 -676.566 GPRESSURE: 44675500 -317.616 -364.683 190.124 -355.448 -422.906 -530.209 340.515 -223.443 -823.73 PRESSAVG: 44675500 4.37087 -42.395 -1.67123 -42.395 1.17082 -42.6728 -1.67123 -42.6728 10.1778 GPRESSAVG: 44675500 4.74607 -42.7781 -0.387025 -40.9571 -0.694902 -43.3812 -2.61909 -42.1121 9.62076 TIMING: 44675500 CPU: 31483.7, 0.00891025/step Wall: 31483.7, 0.00891025/step, 13.1785 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44675500 1878.0068 10413.8677 6935.0246 84.2347 -67731.1611 -741.8751 0.0000 0.0000 21958.2932 -27203.6091 310.3037 -49161.9023 -27043.4340 310.9611 -536.8788 -521.4174 310479.7614 5.2398 4.5573 LDB: ============= START OF LOAD BALANCING ============== 31487.4 LDB: ============== END OF LOAD BALANCING =============== 31487.4 LDB: =============== DONE WITH MIGRATION ================ 31487.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31487.7 LDB: Largest compute 280 load 0.038206 is 12.7% of average load 0.301177 LDB: Average compute 0.011363 is 3.8% of average load 0.301177 LDB: TIME 31487.7 LOAD: AVG 0.301177 MAX 0.327153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31487.7 LOAD: AVG 0.301177 MAX 0.327153 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31487.7 LOAD: AVG 0.301177 MAX 0.318905 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31487.7 LDB: =============== DONE WITH MIGRATION ================ 31487.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44676000 291.939 398.85 72.297 398.85 167.599 -358.622 72.297 -358.622 -148.577 GPRESSURE: 44676000 164.058 154.003 31.5227 288.434 223.921 -349.273 180.664 -428.362 -22.7604 PRESSAVG: 44676000 34.1366 28.8312 -22.5373 28.8312 -27.7166 -9.41338 -22.5373 -9.41338 -12.2768 GPRESSAVG: 44676000 33.3512 27.0728 -23.8775 28.4013 -27.2326 -10.203 -21.7431 -9.23978 -10.3914 TIMING: 44676000 CPU: 31488.1, 0.00889617/step Wall: 31488.1, 0.00889617/step, 13.1564 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44676000 1852.6023 10373.7800 6885.1527 82.3554 -67789.3889 -566.2270 0.0000 0.0000 21871.9469 -27289.7786 309.0835 -49161.7255 -27117.5495 309.9265 103.6534 121.7394 310396.2162 -1.9523 -1.4242 PRESSURE: 44676500 -182.499 180.703 136.042 180.703 231.248 -216.006 136.042 -216.006 233.432 GPRESSURE: 44676500 113.206 9.70752 167.52 131.572 137.382 -194.795 239.35 -202.864 65.5397 PRESSAVG: 44676500 36.5314 48.003 -5.64991 48.003 -42.5436 -3.43919 -5.64991 -3.43919 -6.16428 GPRESSAVG: 44676500 35.7908 47.8108 -8.11652 48.5881 -43.0595 -3.06537 -4.64501 -4.5915 -7.31981 TIMING: 44676500 CPU: 31492.5, 0.00886807/step Wall: 31492.5, 0.00886806/step, 13.1136 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44676500 1843.0928 10391.4049 6841.1792 96.1465 -67722.6629 -666.3516 0.0000 0.0000 21995.2613 -27221.9298 310.8261 -49217.1911 -27053.1060 309.6259 94.0603 105.3760 311355.2812 -4.0588 -4.8629 PRESSURE: 44677000 624.447 -148.252 -425.826 -148.252 -42.6822 292.35 -425.826 292.35 294.425 GPRESSURE: 44677000 679.261 -26.3336 -417.469 34.0461 47.3358 158.218 -140.749 176.557 212.974 PRESSAVG: 44677000 -48.1327 34.9456 -10.967 34.9456 -9.81395 18.0931 -10.967 18.0931 2.20708 GPRESSAVG: 44677000 -47.4898 35.5743 -9.85222 34.5035 -9.94974 19.2798 -9.81066 16.5817 1.45058 TIMING: 44677000 CPU: 31497, 0.00886474/step Wall: 31497, 0.00886475/step, 13.1075 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44677000 1867.7536 10391.7323 6888.2077 85.0711 -67763.8216 -609.7315 0.0000 0.0000 21847.9718 -27292.8166 308.7447 -49140.7884 -27126.6919 310.3086 292.0633 313.1905 310074.8044 -18.5799 -18.6630 LDB: ============= START OF LOAD BALANCING ============== 31501.6 LDB: ============== END OF LOAD BALANCING =============== 31501.6 LDB: =============== DONE WITH MIGRATION ================ 31501.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31501.9 LDB: Largest compute 280 load 0.041291 is 13.6% of average load 0.303022 LDB: Average compute 0.011408 is 3.8% of average load 0.303022 LDB: TIME 31501.9 LOAD: AVG 0.303022 MAX 0.326357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31502 LOAD: AVG 0.303022 MAX 0.326357 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31502 LOAD: AVG 0.303022 MAX 0.320836 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31502 LDB: =============== DONE WITH MIGRATION ================ 31502 Info: useSync: 1 useProxySync: 0 PRESSURE: 44677500 -552.324 -35.9434 -400.983 -35.9434 -261.515 -327.208 -400.983 -327.208 -533.665 GPRESSURE: 44677500 -527.8 -69.2363 -223.811 -124.203 -377.367 -343.533 -483.14 -335.721 -427.124 PRESSAVG: 44677500 37.3274 50.6827 -21.7954 50.6827 -59.2044 43.0291 -21.7954 43.0291 1.67774 GPRESSAVG: 44677500 39.546 50.392 -21.6944 50.4811 -61.2429 42.2142 -22.1302 46.7044 2.62533 TIMING: 44677500 CPU: 31501.4, 0.00894473/step Wall: 31501.4, 0.00894473/step, 13.2245 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44677500 1923.4570 10410.6058 6862.9179 85.2432 -67832.9394 -650.8873 0.0000 0.0000 22006.4757 -27195.1271 310.9846 -49201.6027 -27020.4579 310.7618 -449.1680 -444.0970 310769.0203 -6.7331 -6.3572 PRESSURE: 44678000 235.086 -162.355 221.603 -162.355 -16.7026 -17.1987 221.603 -17.1987 -23.8414 GPRESSURE: 44678000 304.541 -348.865 256.157 -51.6921 -61.4637 -156.61 119.729 121.483 6.79577 PRESSAVG: 44678000 37.4311 29.3412 10.0174 29.3412 -68.7087 108.432 10.0174 108.432 7.84202 GPRESSAVG: 44678000 38.1786 29.0592 9.34699 31.8183 -67.4317 109.008 9.96033 108.454 5.52865 TIMING: 44678000 CPU: 31505.9, 0.00890702/step Wall: 31505.9, 0.00890702/step, 13.1675 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44678000 1849.4123 10333.9807 6797.4430 72.1121 -67547.5846 -798.0766 0.0000 0.0000 21942.6412 -27350.0718 310.0825 -49292.7130 -27181.8393 310.5521 64.8474 83.2910 310062.2576 -7.8119 -7.9081 PRESSURE: 44678500 -53.7365 -108.909 -485.918 -108.909 160.135 -46.6905 -485.918 -46.6905 492.706 GPRESSURE: 44678500 -41.8206 114.79 -463.316 -174.851 179.419 108.592 -318.444 0.297686 448.275 PRESSAVG: 44678500 91.4551 -11.8657 29.1534 -11.8657 -34.9541 41.5397 29.1534 41.5397 -8.60625 GPRESSAVG: 44678500 90.0069 -10.6478 29.3049 -10.1544 -32.6202 42.6098 29.9377 41.043 -7.87854 TIMING: 44678500 CPU: 31510.3, 0.00887142/step Wall: 31510.3, 0.00887142/step, 13.1137 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44678500 1853.0560 10358.4777 6920.7704 96.0803 -67559.5379 -687.8880 0.0000 0.0000 21912.9627 -27106.0789 309.6631 -49019.0416 -26930.3299 310.0214 199.7018 195.2912 309917.2891 15.9649 16.5027 LDB: ============= START OF LOAD BALANCING ============== 31515.8 LDB: ============== END OF LOAD BALANCING =============== 31515.8 LDB: =============== DONE WITH MIGRATION ================ 31515.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31516.2 LDB: Largest compute 122 load 0.037415 is 12.3% of average load 0.303342 LDB: Average compute 0.011416 is 3.8% of average load 0.303342 LDB: TIME 31516.2 LOAD: AVG 0.303342 MAX 0.32341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31516.2 LOAD: AVG 0.303342 MAX 0.32341 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31516.2 LOAD: AVG 0.303342 MAX 0.320945 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31516.2 LDB: =============== DONE WITH MIGRATION ================ 31516.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44679000 134.524 215.599 -283.457 215.599 -277.625 110.486 -283.457 110.486 237.655 GPRESSURE: 44679000 89.7338 270.471 -220.539 57.8506 -157.612 174.277 -333.19 26.3117 239.394 PRESSAVG: 44679000 8.23819 -50.464 -8.04372 -50.464 -14.3462 -7.44452 -8.04372 -7.44452 -20.0154 GPRESSAVG: 44679000 7.27128 -51.5318 -9.31086 -53.4092 -15.0619 -6.9829 -8.27666 -6.41186 -21.0013 TIMING: 44679000 CPU: 31514.8, 0.00893055/step Wall: 31514.8, 0.00893056/step, 13.1999 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44679000 1837.0738 10277.7773 6852.3421 78.0815 -67579.2801 -768.9089 0.0000 0.0000 22066.7412 -27236.1731 311.8363 -49302.9143 -27060.8408 311.3558 31.5181 57.1717 310374.0832 -8.7078 -9.5973 PRESSURE: 44679500 378.427 -0.875369 -148.787 -0.875369 -7.61626 365.227 -148.787 365.227 -37.2997 GPRESSURE: 44679500 561.411 87.9403 -139.83 66.0432 10.7719 187.324 -196.519 291.779 -142.359 PRESSAVG: 44679500 37.5535 -20.3426 -5.02059 -20.3426 -56.9811 8.70052 -5.02059 8.70052 5.83982 GPRESSAVG: 44679500 39.2167 -21.6112 -4.77505 -19.9172 -58.6908 9.57928 -7.40378 8.01593 7.07662 TIMING: 44679500 CPU: 31519.2, 0.00885327/step Wall: 31519.2, 0.00885327/step, 13.0844 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44679500 1844.8534 10182.7777 6838.2829 82.3445 -67728.2974 -572.0690 0.0000 0.0000 21832.8531 -27519.2548 308.5311 -49352.1079 -27337.3071 309.1659 111.1704 143.2745 312085.6914 -4.5293 -4.1325 WRITING COORDINATES TO DCD FILE AT STEP 44680000 WRITING COORDINATES TO RESTART FILE AT STEP 44680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44680000 287.825 89.0827 254.979 89.0827 80.5966 -67.8925 254.979 -67.8925 -0.723334 GPRESSURE: 44680000 324.905 77.5841 141.743 139.074 49.1859 -196.859 208.039 -7.4263 -0.644615 PRESSAVG: 44680000 12.3356 -24.5449 -32.3039 -24.5449 -54.92 -24.3348 -32.3039 -24.3348 37.0166 GPRESSAVG: 44680000 12.3881 -22.2284 -33.2264 -23.7522 -55.3242 -24.8524 -31.3602 -25.5271 37.8604 TIMING: 44680000 CPU: 31523.7, 0.008951/step Wall: 31523.7, 0.008951/step, 13.2276 hours remaining, 3750.468750 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: 44680000 1836.5200 10291.5088 6888.1936 80.7266 -67784.7304 -775.3558 0.0000 0.0000 21819.7849 -27643.3523 308.3464 -49463.1372 -27468.3960 307.5632 122.5660 124.4820 310877.6646 -1.8559 -1.6919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44680000 PRESSURE: 44680500 -134.762 100.482 -130.103 100.482 465.422 -130.593 -130.103 -130.593 174.147 GPRESSURE: 44680500 4.9313 304.293 -78.9954 273.374 459.31 -244.058 -131.8 -129.215 135.759 PRESSAVG: 44680500 -20.5631 -63.3159 40.8442 -63.3159 -13.5785 -53.8061 40.8442 -53.8061 29.4116 GPRESSAVG: 44680500 -22.4421 -61.7323 43.3484 -61.5611 -13.0865 -55.7785 40.8162 -52.7379 29.2312 TIMING: 44680500 CPU: 31528.2, 0.00895823/step Wall: 31528.2, 0.00895823/step, 13.237 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44680500 1866.8447 10255.8300 6886.6478 80.3056 -67736.1106 -738.1128 0.0000 0.0000 21588.1541 -27796.4412 305.0731 -49384.5953 -27639.5595 307.4947 168.2691 200.0001 309676.5845 -1.5767 -2.0991 LDB: ============= START OF LOAD BALANCING ============== 31530.1 LDB: ============== END OF LOAD BALANCING =============== 31530.1 LDB: =============== DONE WITH MIGRATION ================ 31530.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31530.5 LDB: Largest compute 122 load 0.040348 is 13.3% of average load 0.302619 LDB: Average compute 0.011443 is 3.8% of average load 0.302619 LDB: TIME 31530.5 LOAD: AVG 0.302619 MAX 0.325119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31530.5 LOAD: AVG 0.302619 MAX 0.325119 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31530.5 LOAD: AVG 0.302619 MAX 0.320236 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31530.5 LDB: =============== DONE WITH MIGRATION ================ 31530.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44681000 254.243 194.411 -333.261 194.411 576.026 -431.343 -333.261 -431.343 245.578 GPRESSURE: 44681000 289.955 159.596 -475.225 176.94 692.096 -251.11 -117.325 -479.15 185.415 PRESSAVG: 44681000 -71.4818 -55.9919 -48.2171 -55.9919 33.5821 -3.94475 -48.2171 -3.94475 -2.43882 GPRESSAVG: 44681000 -70.7016 -57.884 -48.0521 -53.0426 35.2616 -3.85754 -47.8821 -3.50429 -3.5891 TIMING: 44681000 CPU: 31532.6, 0.00892598/step Wall: 31532.6, 0.00892598/step, 13.1881 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44681000 1833.5442 10402.9815 6890.6431 79.1275 -68121.3645 -514.7003 0.0000 0.0000 22018.0755 -27411.6929 311.1485 -49429.7685 -27248.6968 308.1768 358.6156 389.1553 308965.9096 -13.4462 -13.0097 PRESSURE: 44681500 207.784 172.991 92.3558 172.991 -79.2436 -19.9804 92.3558 -19.9804 382.023 GPRESSURE: 44681500 285.166 213.448 18.8062 233.636 -153.162 -140.281 27.8589 -125.366 449.989 PRESSAVG: 44681500 9.53036 39.3267 -34.4807 39.3267 49.3838 -8.86307 -34.4807 -8.86307 5.13853 GPRESSAVG: 44681500 10.6913 39.5808 -33.34 36.6323 48.8403 -8.63954 -35.9204 -10.667 5.93068 TIMING: 44681500 CPU: 31537.1, 0.00895368/step Wall: 31537.1, 0.00895368/step, 13.2278 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44681500 1874.9286 10252.4124 6912.9338 85.8111 -67824.8991 -700.3511 0.0000 0.0000 21766.2102 -27632.9541 307.5893 -49399.1643 -27459.8919 309.3040 170.1879 193.9977 309055.8996 21.3509 21.8208 PRESSURE: 44682000 -395.953 -134.636 -127.282 -134.636 -74.6641 -43.167 -127.282 -43.167 -895.394 GPRESSURE: 44682000 -346.878 -295.853 -128.922 -21.1011 -224.712 -29.9567 19.532 35.1008 -760.333 PRESSAVG: 44682000 -21.2156 127.061 -32.1708 127.061 32.5555 30.0139 -32.1708 30.0139 -13.9204 GPRESSAVG: 44682000 -21.1835 124.469 -30.9092 126.13 31.4113 28.8463 -31.7674 32.1627 -13.8393 TIMING: 44682000 CPU: 31541.6, 0.00896988/step Wall: 31541.6, 0.00896988/step, 13.2505 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44682000 1914.4394 10275.9867 6859.7518 92.0654 -67817.0253 -823.3672 0.0000 0.0000 21882.4732 -27615.6760 309.2323 -49498.1492 -27440.5764 308.4152 -455.3372 -443.9745 308459.7855 -0.8602 -1.2038 LDB: ============= START OF LOAD BALANCING ============== 31544.4 LDB: ============== END OF LOAD BALANCING =============== 31544.4 LDB: =============== DONE WITH MIGRATION ================ 31544.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31544.8 LDB: Largest compute 116 load 0.039754 is 13.1% of average load 0.302974 LDB: Average compute 0.011432 is 3.8% of average load 0.302974 LDB: TIME 31544.8 LOAD: AVG 0.302974 MAX 0.321545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31544.8 LOAD: AVG 0.302974 MAX 0.321545 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31544.8 LOAD: AVG 0.302974 MAX 0.320667 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31544.8 LDB: =============== DONE WITH MIGRATION ================ 31544.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44682500 167.227 -166.458 -194.193 -166.458 49.2703 93.3869 -194.193 93.3869 293.014 GPRESSURE: 44682500 293.283 -66.1813 -216.837 -82.2941 -1.79287 123.915 60.4956 49.4996 363.952 PRESSAVG: 44682500 -80.4972 60.0767 25.6758 60.0767 29.7604 8.35464 25.6758 8.35464 20.558 GPRESSAVG: 44682500 -78.81 59.1868 24.6782 60.6814 30.8267 8.31947 25.0377 5.90494 20.6818 TIMING: 44682500 CPU: 31546.1, 0.00896986/step Wall: 31546.1, 0.00896986/step, 13.2492 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44682500 1846.6728 10343.2080 6904.4176 90.2210 -67947.9070 -614.7744 0.0000 0.0000 21985.4098 -27392.7523 310.6869 -49378.1621 -27207.8480 309.7334 169.8371 218.4807 309129.9602 -10.0596 -9.1005 PRESSURE: 44683000 -461.327 401.164 261.651 401.164 292.648 489.005 261.651 489.005 563.982 GPRESSURE: 44683000 -391.531 444.395 311.173 350.399 256.479 509.851 346.613 370.139 553.537 PRESSAVG: 44683000 46.6581 52.9133 7.15248 52.9133 18.3958 -8.3927 7.15248 -8.3927 8.13315 GPRESSAVG: 44683000 47.223 53.3513 8.75464 52.9598 16.4954 -9.42795 7.09661 -8.34822 8.51744 TIMING: 44683000 CPU: 31550.6, 0.00896756/step Wall: 31550.6, 0.00896757/step, 13.2446 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44683000 1904.7943 10238.7098 6868.7302 75.4555 -67773.0877 -682.7199 0.0000 0.0000 21810.2041 -27557.9137 308.2110 -49368.1178 -27386.5277 309.7730 131.7676 139.4952 308647.0204 24.3957 24.0786 PRESSURE: 44683500 -438.472 -49.9391 141.036 -49.9391 221.838 174.966 141.036 174.966 223.772 GPRESSURE: 44683500 -209.613 -16.1232 270.731 -141.584 99.1289 191.037 85.5443 124.472 220.129 PRESSAVG: 44683500 68.2224 21.9031 -14.1954 21.9031 -52.3321 -15.5671 -14.1954 -15.5671 2.25493 GPRESSAVG: 44683500 67.3476 22.223 -14.5309 22.1742 -51.8327 -15.1378 -14.9749 -16.7886 0.9132 TIMING: 44683500 CPU: 31555.1, 0.00899081/step Wall: 31555.1, 0.00899081/step, 13.2777 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44683500 1864.1204 10229.8974 6847.3932 86.0133 -67753.0128 -677.4335 0.0000 0.0000 21827.1151 -27575.9069 308.4500 -49403.0220 -27397.0189 309.2210 2.3794 36.5483 309322.3783 6.0484 5.4760 LDB: ============= START OF LOAD BALANCING ============== 31558.8 LDB: ============== END OF LOAD BALANCING =============== 31558.8 LDB: =============== DONE WITH MIGRATION ================ 31558.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31559.2 LDB: Largest compute 116 load 0.037600 is 12.5% of average load 0.301370 LDB: Average compute 0.011382 is 3.8% of average load 0.301370 LDB: TIME 31559.2 LOAD: AVG 0.30137 MAX 0.329599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31559.2 LOAD: AVG 0.30137 MAX 0.329599 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31559.2 LOAD: AVG 0.30137 MAX 0.319303 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31559.2 LDB: =============== DONE WITH MIGRATION ================ 31559.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44684000 -107.598 25.5497 -103.937 25.5497 -576.297 -96.3361 -103.937 -96.3361 -212.671 GPRESSURE: 44684000 -116.237 64.5945 -57.1831 -36.255 -453.926 14.1071 -0.946982 -57.9354 -225.642 PRESSAVG: 44684000 -4.66789 -1.97777 -39.5291 -1.97777 44.6328 29.7824 -39.5291 29.7824 21.0934 GPRESSAVG: 44684000 -4.72655 -0.591808 -38.5303 -1.85529 46.0845 29.3379 -35.1723 31.3342 20.5741 TIMING: 44684000 CPU: 31559.6, 0.0089978/step Wall: 31559.6, 0.0089978/step, 13.2868 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44684000 1844.5590 10412.4913 6921.9625 100.1559 -67570.7009 -836.8703 0.0000 0.0000 21881.1938 -27247.2088 309.2142 -49128.4026 -27090.2017 309.3683 -298.8552 -265.2682 311066.0582 20.3528 20.6440 PRESSURE: 44684500 -570.535 220.205 310.936 220.205 -146.476 395.105 310.936 395.105 -517.244 GPRESSURE: 44684500 -460.421 3.10557 373.284 353.725 -241.736 460.437 267.438 166.877 -452.588 PRESSAVG: 44684500 -0.498037 33.314 -41.2491 33.314 -49.2616 24.046 -41.2491 24.046 -16.3537 GPRESSAVG: 44684500 -0.59721 32.2844 -41.6431 33.4713 -50.5197 22.8982 -41.8739 25.3994 -15.3762 TIMING: 44684500 CPU: 31564, 0.00895981/step Wall: 31564, 0.00895981/step, 13.2294 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44684500 1867.1763 10284.9903 6899.5302 84.0885 -67629.9567 -719.2581 0.0000 0.0000 21826.3761 -27387.0533 308.4395 -49213.4294 -27220.1204 309.0346 -411.4185 -384.9151 310172.6780 -22.0378 -22.1644 WRITING COORDINATES TO DCD FILE AT STEP 44685000 WRITING COORDINATES TO RESTART FILE AT STEP 44685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44685000 -324.644 -202.326 -391.065 -202.326 -150.501 291.995 -391.065 291.995 -294.471 GPRESSURE: 44685000 -273.952 -179.319 -386.554 -155.362 -89.4453 437.524 -427.861 334.976 -305.107 PRESSAVG: 44685000 -18.8887 18.832 31.8065 18.832 39.9749 -34.8943 31.8065 -34.8943 -11.925 GPRESSAVG: 44685000 -19.5392 18.1707 33.6023 16.9351 38.9982 -33.6927 32.9007 -37.8602 -12.4786 TIMING: 44685000 CPU: 31568.5, 0.00900001/step Wall: 31568.5, 0.00900001/step, 13.2875 hours remaining, 3750.468750 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: 44685000 1910.1899 10252.1257 6896.8934 85.6181 -67586.1938 -782.8265 0.0000 0.0000 21957.5908 -27266.6024 310.2938 -49224.1932 -27096.8615 310.6130 -256.5384 -222.8349 309861.4070 3.0537 2.3268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44685000 WRITING VELOCITIES TO RESTART FILE AT STEP 44685000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 31573.2 LDB: ============== END OF LOAD BALANCING =============== 31573.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31573.2 LDB: ============= START OF LOAD BALANCING ============== 31573.5 LDB: Largest compute 130 load 0.037815 is 12.5% of average load 0.301630 LDB: Average compute 0.011368 is 3.8% of average load 0.301630 LDB: TIME 31573.6 LOAD: AVG 0.30163 MAX 0.321704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31573.6 LOAD: AVG 0.30163 MAX 0.321704 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31573.6 LOAD: AVG 0.30163 MAX 0.319613 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31573.6 LDB: =============== DONE WITH MIGRATION ================ 31573.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44685500 150.596 16.0436 -366.664 16.0436 -445.713 -36.089 -366.664 -36.089 52.8885 GPRESSURE: 44685500 59.8306 183.358 -339.529 37.754 -347.349 -198.587 -279.815 -12.9276 143.446 PRESSAVG: 44685500 -101.403 15.2854 -21.5473 15.2854 48.6694 10.047 -21.5473 10.047 -7.95066 GPRESSAVG: 44685500 -101.182 17.8904 -22.8046 13.1161 49.1823 8.81489 -21.8316 11.2364 -8.77064 TIMING: 44685500 CPU: 31573, 0.00899538/step Wall: 31573, 0.00899538/step, 13.2794 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44685500 1856.4474 10445.7803 6852.8433 82.7928 -67801.4587 -636.3079 0.0000 0.0000 22110.6580 -27089.2448 312.4569 -49199.9028 -26913.6777 310.5779 -80.7426 -48.0242 309645.3950 -20.2280 -20.2570 PRESSURE: 44686000 14.3921 -170.126 -46.2 -170.126 251.09 -34.8825 -46.2 -34.8825 418.258 GPRESSURE: 44686000 142.312 -223.308 19.3658 121.943 147.422 40.1723 -133.689 -19.7373 458.88 PRESSAVG: 44686000 -95.5197 34.8319 10.5637 34.8319 27.9919 -17.031 10.5637 -17.031 8.72236 GPRESSAVG: 44686000 -94.3339 33.2809 9.09286 37.2992 27.6811 -17.5568 9.72796 -16.668 9.10929 TIMING: 44686000 CPU: 31577.5, 0.00889696/step Wall: 31577.5, 0.00889696/step, 13.1329 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44686000 1871.6366 10442.9740 6844.8513 75.3450 -67655.9152 -746.9150 0.0000 0.0000 22107.3443 -27060.6789 312.4100 -49168.0232 -26891.5989 311.7331 227.9135 249.5380 310261.4438 -19.6018 -19.1812 PRESSURE: 44686500 -293.76 212.601 128.116 212.601 363.502 23.4379 128.116 23.4379 104.482 GPRESSURE: 44686500 -173.004 28.9722 116.162 238.6 402.683 1.98696 229.267 -55.8956 18.8966 PRESSAVG: 44686500 -88.8465 -33.0153 -32.8856 -33.0153 83.7116 -8.95333 -32.8856 -8.95333 -18.141 GPRESSAVG: 44686500 -88.2462 -31.7803 -32.9742 -35.8069 82.3602 -9.21508 -33.983 -6.28207 -18.8847 TIMING: 44686500 CPU: 31581.9, 0.00890954/step Wall: 31581.9, 0.00890954/step, 13.1502 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44686500 1896.7547 10352.3948 6803.6495 74.0141 -67530.0894 -789.1836 0.0000 0.0000 21861.3984 -27331.0616 308.9345 -49192.4600 -27162.0278 311.2288 58.0748 82.8584 310034.0353 -7.7586 -8.2569 LDB: ============= START OF LOAD BALANCING ============== 31587.4 LDB: ============== END OF LOAD BALANCING =============== 31587.4 LDB: =============== DONE WITH MIGRATION ================ 31587.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31587.8 LDB: Largest compute 280 load 0.040089 is 13.3% of average load 0.302312 LDB: Average compute 0.011418 is 3.8% of average load 0.302312 LDB: TIME 31587.8 LOAD: AVG 0.302312 MAX 0.322934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31587.8 LOAD: AVG 0.302312 MAX 0.322934 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31587.8 LOAD: AVG 0.302312 MAX 0.320148 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31587.8 LDB: =============== DONE WITH MIGRATION ================ 31587.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44687000 -556.352 -294.322 43.3472 -294.322 -666.848 -143.12 43.3472 -143.12 -475.407 GPRESSURE: 44687000 -503.769 -251.764 7.51199 -242.194 -496.967 70.1654 225.527 -354.172 -575.205 PRESSAVG: 44687000 -16.9251 -18.7631 31.9053 -18.7631 61.8617 -39.8558 31.9053 -39.8558 11.2538 GPRESSAVG: 44687000 -17.4126 -21.0475 31.4902 -17.6971 60.0836 -38.7056 35.7666 -40.7914 11.4546 TIMING: 44687000 CPU: 31586.4, 0.00891647/step Wall: 31586.4, 0.00891647/step, 13.1592 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44687000 1897.2050 10456.7951 6937.6605 89.8945 -67258.4256 -987.1063 0.0000 0.0000 22057.9724 -26806.0044 311.7123 -48863.9768 -26640.2734 312.1243 -566.2025 -525.3137 311477.4346 18.7301 18.0419 PRESSURE: 44687500 -434.738 -317.166 278.968 -317.166 -553.249 32.2509 278.968 32.2509 -457.187 GPRESSURE: 44687500 -255.24 -286.287 197.293 -396.216 -641.511 114.052 176.735 23.3307 -470.564 PRESSAVG: 44687500 -40.0964 -49.7843 53.0576 -49.7843 20.8171 -21.2143 53.0576 -21.2143 -26.0735 GPRESSAVG: 44687500 -43.2231 -50.5967 50.7206 -48.0802 20.1823 -21.6231 52.8805 -22.5113 -24.4958 TIMING: 44687500 CPU: 31590.8, 0.00886264/step Wall: 31590.8, 0.00886264/step, 13.0786 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44687500 1860.6884 10361.1522 6913.4389 106.5568 -67476.3990 -790.3221 0.0000 0.0000 22140.1570 -26884.7278 312.8737 -49024.8847 -26692.5155 312.0132 -481.7248 -455.7713 310983.8405 -15.1176 -15.8455 PRESSURE: 44688000 -343.097 -26.7437 279.675 -26.7437 -467.876 -167.298 279.675 -167.298 -843.84 GPRESSURE: 44688000 -460.112 -36.7279 378.986 -94.2905 -421.198 -248.317 328.744 3.77293 -681.602 PRESSAVG: 44688000 36.9749 -33.0921 -0.0800728 -33.0921 -2.43008 68.2433 -0.0800727 68.2433 -4.81276 GPRESSAVG: 44688000 36.7089 -31.4001 3.34487 -33.8346 -1.40507 68.9315 -1.0563 68.9119 -4.46542 TIMING: 44688000 CPU: 31595.3, 0.00887045/step Wall: 31595.3, 0.00887045/step, 13.0888 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44688000 1887.5997 10279.7490 6939.9917 97.6416 -67702.0535 -632.0901 0.0000 0.0000 21888.5380 -27240.6237 309.3180 -49129.1617 -27069.8916 311.1111 -551.6044 -520.9707 310242.4052 9.9107 10.2795 PRESSURE: 44688500 -832.746 -97.9594 -237.891 -97.9594 -601.351 524.157 -237.891 524.157 250.735 GPRESSURE: 44688500 -847.455 -108.831 -223.19 -31.2676 -495.602 452.08 -55.5716 355.365 304.638 PRESSAVG: 44688500 11.7559 -44.03 10.0327 -44.03 -27.1465 17.5791 10.0327 17.5791 38.5203 GPRESSAVG: 44688500 10.4605 -45.8778 9.84077 -45.6721 -27.5721 15.841 9.44613 19.7002 37.2485 TIMING: 44688500 CPU: 31599.7, 0.008953/step Wall: 31599.7, 0.008953/step, 13.2094 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44688500 1854.6135 10374.1615 6902.3547 75.8795 -67583.3968 -838.4333 0.0000 0.0000 21928.0273 -27286.7937 309.8760 -49214.8209 -27118.1063 310.6225 -394.4539 -346.1397 310773.2106 7.7099 6.7123 LDB: ============= START OF LOAD BALANCING ============== 31601.7 LDB: ============== END OF LOAD BALANCING =============== 31601.7 LDB: =============== DONE WITH MIGRATION ================ 31601.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31602 LDB: Largest compute 2547 load 0.039568 is 13.1% of average load 0.301482 LDB: Average compute 0.011405 is 3.8% of average load 0.301482 LDB: TIME 31602.1 LOAD: AVG 0.301482 MAX 0.325549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31602.1 LOAD: AVG 0.301482 MAX 0.325549 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31602.1 LOAD: AVG 0.301482 MAX 0.319556 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31602.1 LDB: =============== DONE WITH MIGRATION ================ 31602.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44689000 -109.185 -189.515 -165.087 -189.515 364.17 -547.627 -165.087 -547.627 -185.681 GPRESSURE: 44689000 -100.73 -166.023 -98.1471 -142.744 389.478 -580.785 -97.4025 -477.987 -203.443 PRESSAVG: 44689000 14.0387 -86.2787 15.2732 -86.2787 51.7353 32.2133 15.2732 32.2133 11.2153 GPRESSAVG: 44689000 14.2551 -86.7474 14.4511 -84.9435 52.5067 31.9072 15.5092 32.0118 11.0584 TIMING: 44689000 CPU: 31604.2, 0.00895311/step Wall: 31604.2, 0.00895311/step, 13.2083 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44689000 1759.5950 10335.6143 6877.2373 96.8778 -67624.9510 -608.8396 0.0000 0.0000 22017.4397 -27147.0265 311.1396 -49164.4662 -26975.1292 310.0581 23.1014 28.4349 309933.8531 25.6631 25.9401 PRESSURE: 44689500 801.862 -158.339 -473.433 -158.339 468.088 -127.007 -473.433 -127.007 287.363 GPRESSURE: 44689500 877.669 -53.9924 -289.865 -221.982 431.32 -47.3345 -541.503 -91.527 290.771 PRESSAVG: 44689500 29.7643 1.95613 -7.84809 1.95613 -2.39597 7.62806 -7.84809 7.62806 -13.3367 GPRESSAVG: 44689500 31.012 1.9923 -5.43912 2.75313 -3.8704 6.2282 -6.56132 7.09621 -13.9539 TIMING: 44689500 CPU: 31608.7, 0.008963/step Wall: 31608.7, 0.008963/step, 13.2217 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44689500 1862.2844 10206.0185 6854.3495 77.5526 -67513.3200 -625.3353 0.0000 0.0000 21768.3955 -27370.0548 307.6202 -49138.4503 -27203.8945 309.0960 519.1044 533.2534 309503.8690 4.6772 4.3959 WRITING COORDINATES TO DCD FILE AT STEP 44690000 WRITING COORDINATES TO RESTART FILE AT STEP 44690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44690000 53.5749 87.9203 13.1223 87.9203 -613.557 60.4905 13.1223 60.4905 218.899 GPRESSURE: 44690000 13.8468 -6.48376 -81.8026 179.448 -541.981 118.583 -183.081 -224.15 303.29 PRESSAVG: 44690000 45.2184 31.0229 -26.8518 31.0229 -34.8482 -64.461 -26.8518 -64.461 19.7468 GPRESSAVG: 44690000 44.243 28.9608 -24.8162 31.5281 -34.2393 -65.3876 -29.2628 -64.7011 19.8768 TIMING: 44690000 CPU: 31613.2, 0.00903762/step Wall: 31613.2, 0.00903762/step, 13.3305 hours remaining, 3750.468750 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: 44690000 1851.4390 10251.8518 6852.3331 90.2435 -67398.6199 -769.7382 0.0000 0.0000 21817.7733 -27304.7175 308.3180 -49122.4908 -27127.4836 309.3745 -113.6944 -74.9480 311637.9819 10.0390 9.9602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44690000 LDB: ============= START OF LOAD BALANCING ============== 31616.1 LDB: ============== END OF LOAD BALANCING =============== 31616.1 LDB: =============== DONE WITH MIGRATION ================ 31616.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31616.4 LDB: Largest compute 280 load 0.038560 is 12.8% of average load 0.301429 LDB: Average compute 0.011394 is 3.8% of average load 0.301429 LDB: TIME 31616.4 LOAD: AVG 0.301429 MAX 0.324022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31616.4 LOAD: AVG 0.301429 MAX 0.324022 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31616.4 LOAD: AVG 0.301429 MAX 0.319412 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31616.4 LDB: =============== DONE WITH MIGRATION ================ 31616.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44690500 273.46 237.173 -106.282 237.173 532.262 -221.416 -106.282 -221.416 -8.24754 GPRESSURE: 44690500 253.711 472.628 -99.2651 49.1059 561.104 -269.338 48.5689 -96.3105 55.9263 PRESSAVG: 44690500 -21.7369 37.4659 -7.59387 37.4659 -9.21279 35.1017 -7.59387 35.1017 1.91157 GPRESSAVG: 44690500 -20.7591 40.3165 -10.3425 35.3625 -7.19458 36.9799 -4.52677 34.6873 0.455353 TIMING: 44690500 CPU: 31617.8, 0.00905781/step Wall: 31617.8, 0.00905781/step, 13.359 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44690500 1889.7880 10299.7176 6839.1777 84.8046 -67666.7257 -721.5749 0.0000 0.0000 22136.7957 -27138.0170 312.8262 -49274.8128 -26966.6875 309.1892 265.8248 290.2470 310835.5693 -9.6794 -9.1661 PRESSURE: 44691000 727.409 51.979 -95.3821 51.979 115.172 313.332 -95.3821 313.332 881.111 GPRESSURE: 44691000 529.429 -65.9827 -65.059 17.9386 227.028 386.329 -24.7672 249.513 1000.42 PRESSAVG: 44691000 51.4762 -6.11289 14.6489 -6.11289 -12.7671 31.6696 14.6489 31.6696 -6.14218 GPRESSAVG: 44691000 53.9583 -5.01156 15.7797 -4.65622 -14.5402 32.9734 12.8234 31.4156 -8.07513 TIMING: 44691000 CPU: 31622.3, 0.00903051/step Wall: 31622.3, 0.00903051/step, 13.3175 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44691000 1864.8386 10393.7964 6866.0677 81.2634 -68148.1651 -252.9788 0.0000 0.0000 21949.5936 -27245.5842 310.1808 -49195.1778 -27078.7180 310.2938 574.5637 585.6253 311132.9249 10.8557 10.4477 PRESSURE: 44691500 -609.971 54.3306 143.56 54.3306 -105.84 -181.233 143.56 -181.233 616.988 GPRESSURE: 44691500 -463.248 41.066 67.8511 128.054 5.1371 -75.6134 123.112 -5.44297 487.763 PRESSAVG: 44691500 -5.25813 -2.88332 40.9694 -2.88332 -19.8391 25.6264 40.9694 25.6264 20.0286 GPRESSAVG: 44691500 -4.85008 -2.56149 39.5833 -2.50168 -17.918 23.1337 40.7834 25.6778 21.7009 TIMING: 44691500 CPU: 31626.8, 0.00897339/step Wall: 31626.8, 0.00897339/step, 13.232 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44691500 1867.2473 10470.7090 6901.9769 93.9403 -67728.3989 -709.0962 0.0000 0.0000 21995.4598 -27108.1618 310.8289 -49103.6216 -26934.4894 310.2479 -32.9410 9.8838 310741.3129 -1.6895 -0.3557 LDB: ============= START OF LOAD BALANCING ============== 31630.6 LDB: ============== END OF LOAD BALANCING =============== 31630.6 LDB: =============== DONE WITH MIGRATION ================ 31630.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31630.9 LDB: Largest compute 116 load 0.038596 is 12.8% of average load 0.301156 LDB: Average compute 0.011384 is 3.8% of average load 0.301156 LDB: TIME 31630.9 LOAD: AVG 0.301156 MAX 0.332356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31630.9 LOAD: AVG 0.301156 MAX 0.332356 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31630.9 LOAD: AVG 0.301156 MAX 0.319153 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31630.9 LDB: =============== DONE WITH MIGRATION ================ 31630.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44692000 -484.001 86.962 266.891 86.962 194.174 -74.5761 266.891 -74.5761 150.357 GPRESSURE: 44692000 -272.017 12.4318 374.213 147.477 162.031 146.074 71.7277 -70.9902 111.888 PRESSAVG: 44692000 -7.633 14.3284 -18.5126 14.3284 28.8451 23.3859 -18.5126 23.3859 20.7637 GPRESSAVG: 44692000 -8.27916 11.9515 -17.8542 10.9006 28.6148 20.989 -16.2285 22.9591 21.0954 TIMING: 44692000 CPU: 31631.3, 0.00913864/step Wall: 31631.3, 0.00913865/step, 13.4744 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44692000 1853.8914 10353.6460 6853.2842 75.1104 -67686.6023 -726.7561 0.0000 0.0000 21948.1333 -27329.2932 310.1602 -49277.4265 -27160.2533 310.0900 -46.4901 0.6339 310664.5256 13.9919 13.8103 PRESSURE: 44692500 536.698 174.099 -3.95276 174.099 102.634 212.473 -3.95276 212.473 410.933 GPRESSURE: 44692500 434.339 28.5163 75.7319 135.205 284.272 217.547 -96.4331 177.704 375.366 PRESSAVG: 44692500 -2.19507 -27.3616 37.0856 -27.3616 24.0358 -63.4348 37.0856 -63.4348 -25.9312 GPRESSAVG: 44692500 -0.856075 -25.361 38.597 -26.7862 24.008 -65.7056 37.1945 -65.8359 -25.3625 TIMING: 44692500 CPU: 31635.8, 0.00888854/step Wall: 31635.8, 0.00888854/step, 13.1044 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44692500 1842.8905 10435.7049 6839.1991 89.9797 -67594.5956 -705.6969 0.0000 0.0000 21876.0138 -27216.5045 309.1410 -49092.5183 -27038.1930 309.9460 350.0884 364.6593 311027.5686 -1.3635 -0.7369 PRESSURE: 44693000 630.595 228.441 -95.7563 228.441 -444.556 -89.2667 -95.7563 -89.2667 179.515 GPRESSURE: 44693000 701.267 160.902 -36.3561 72.5014 -424.937 70.4892 -69.6519 -191.825 208.83 PRESSAVG: 44693000 -16.2276 39.239 -15.4834 39.239 26.3231 1.45563 -15.4834 1.45563 0.985509 GPRESSAVG: 44693000 -15.4927 39.831 -17.1886 39.0443 25.2179 2.80541 -15.621 1.37408 0.526486 TIMING: 44693000 CPU: 31640.2, 0.00888968/step Wall: 31640.2, 0.00888968/step, 13.1049 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44693000 1871.3816 10267.0409 6894.8447 83.8353 -67838.8173 -555.5619 0.0000 0.0000 22007.4347 -27269.8421 310.9982 -49277.2768 -27087.3005 310.2191 121.8515 161.7200 311168.8560 3.6937 3.4172 LDB: ============= START OF LOAD BALANCING ============== 31644.8 LDB: ============== END OF LOAD BALANCING =============== 31644.8 LDB: =============== DONE WITH MIGRATION ================ 31644.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31645.2 LDB: Largest compute 130 load 0.039523 is 13.2% of average load 0.300521 LDB: Average compute 0.011350 is 3.8% of average load 0.300521 LDB: TIME 31645.2 LOAD: AVG 0.300521 MAX 0.324943 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31645.2 LOAD: AVG 0.300521 MAX 0.324943 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31645.2 LOAD: AVG 0.300521 MAX 0.31789 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31645.2 LDB: =============== DONE WITH MIGRATION ================ 31645.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44693500 112.323 -39.7772 -191.813 -39.7772 602.432 137.892 -191.813 137.892 -219.821 GPRESSURE: 44693500 200.289 36.3686 -185.075 15.6474 683.554 -4.61373 -289.681 305.1 -303.469 PRESSAVG: 44693500 -67.7871 -27.45 32.3288 -27.45 78.5208 -6.45628 32.3288 -6.45628 9.53665 GPRESSAVG: 44693500 -68.7287 -27.8507 31.2735 -28.4901 77.7696 -6.11835 31.5723 -5.90288 10.2845 TIMING: 44693500 CPU: 31644.7, 0.00892214/step Wall: 31644.7, 0.00892213/step, 13.1515 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44693500 1891.8356 10286.1303 6862.4275 74.4262 -67952.0155 -528.0983 0.0000 0.0000 21896.5900 -27468.7042 309.4318 -49365.2942 -27296.0650 309.9608 164.9780 193.4578 310646.6189 6.7568 6.4418 PRESSURE: 44694000 -580.358 16.3454 -90.2479 16.3454 -518.922 139.355 -90.2479 139.355 -514.148 GPRESSURE: 44694000 -539.791 -56.2896 -223.739 -175.944 -345.33 222.916 -79.2584 -109.777 -727.456 PRESSAVG: 44694000 54.8696 -8.99696 -35.1588 -8.99696 54.4711 12.5039 -35.1588 12.5039 -12.4023 GPRESSAVG: 44694000 53.8699 -10.1917 -36.4574 -10.1523 53.9787 13.325 -35.5002 13.7482 -12.0314 TIMING: 44694000 CPU: 31649.1, 0.00888175/step Wall: 31649.1, 0.00888175/step, 13.0907 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44694000 1931.2931 10391.2543 6860.3604 93.7935 -67702.3236 -799.2246 0.0000 0.0000 22054.1908 -27170.6561 311.6589 -49224.8468 -26992.1989 310.3814 -537.8091 -537.5255 311204.5722 32.3128 31.9391 PRESSURE: 44694500 203.602 75.956 98.6265 75.956 39.5656 189.48 98.6265 189.48 48.8024 GPRESSURE: 44694500 206.94 52.8464 44.4248 -102.449 49.6857 299.302 187.883 219.902 110.257 PRESSAVG: 44694500 21.6792 31.7263 -87.7309 31.7263 -32.5072 -19.214 -87.7309 -19.214 -2.54774 GPRESSAVG: 44694500 20.7294 30.0726 -87.3153 32.4561 -34.9135 -20.1374 -85.1972 -16.656 -1.29733 TIMING: 44694500 CPU: 31653.5, 0.00885157/step Wall: 31653.5, 0.00885157/step, 13.045 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44694500 1844.3004 10253.3091 6848.7150 78.6819 -67990.2598 -432.3263 0.0000 0.0000 22027.2692 -27370.3105 311.2785 -49397.5797 -27194.7103 310.4893 97.3232 122.2941 311147.4512 -4.4586 -5.1605 LDB: ============= START OF LOAD BALANCING ============== 31659 LDB: ============== END OF LOAD BALANCING =============== 31659 LDB: =============== DONE WITH MIGRATION ================ 31659 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31659.4 LDB: Largest compute 2547 load 0.041108 is 13.6% of average load 0.301736 LDB: Average compute 0.011405 is 3.8% of average load 0.301736 LDB: TIME 31659.4 LOAD: AVG 0.301736 MAX 0.326905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31659.4 LOAD: AVG 0.301736 MAX 0.326905 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31659.4 LOAD: AVG 0.301736 MAX 0.31963 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31659.4 LDB: =============== DONE WITH MIGRATION ================ 31659.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44695000 WRITING COORDINATES TO RESTART FILE AT STEP 44695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44695000 -291.683 -25.2528 -494.723 -25.2528 102.72 -284.923 -494.723 -284.923 624.915 GPRESSURE: 44695000 10.4368 94.4559 -516.545 -53.3646 60.4214 -350.661 -566.203 -143.074 428.013 PRESSAVG: 44695000 -1.7193 9.7276 -58.8507 9.7276 60.8546 -26.0657 -58.8507 -26.0657 26.8213 GPRESSAVG: 44695000 0.0477572 9.93221 -58.2397 8.79525 59.4846 -25.2782 -57.8509 -26.5195 25.5625 TIMING: 44695000 CPU: 31658, 0.00895339/step Wall: 31658, 0.00895339/step, 13.1938 hours remaining, 3750.468750 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: 44695000 1807.5143 10315.7577 6895.9576 83.1785 -67688.6488 -741.0462 0.0000 0.0000 21937.2832 -27390.0036 310.0068 -49327.2868 -27219.6055 308.6188 145.3174 166.2903 309593.7947 28.6522 28.3649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44695000 PRESSURE: 44695500 -378.127 167.81 -118.358 167.81 -396.839 336.265 -118.358 336.265 -284.896 GPRESSURE: 44695500 -303.455 325.655 -55.295 21.2975 -423.699 360.425 47.3579 241.409 -310.436 PRESSAVG: 44695500 12.2954 34.9068 -52.7146 34.9068 33.024 16.4123 -52.7146 16.4123 20.3715 GPRESSAVG: 44695500 10.181 35.7376 -52.2256 35.2745 32.4189 15.7297 -53.5497 16.4919 19.7786 TIMING: 44695500 CPU: 31662.4, 0.00886812/step Wall: 31662.4, 0.00886812/step, 13.0669 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44695500 1944.1702 10410.6549 6953.5562 86.0942 -67834.5613 -644.2873 0.0000 0.0000 21841.3912 -27242.9819 308.6517 -49084.3731 -27078.1098 309.6757 -353.2873 -345.8632 311566.6404 21.8970 20.7928 PRESSURE: 44696000 323.461 -130.033 -386.759 -130.033 232.357 403.607 -386.759 403.607 703.369 GPRESSURE: 44696000 354.156 -12.0803 -289.682 -89.6466 344.835 385.877 -511.591 311.254 566.351 PRESSAVG: 44696000 -57.3678 -28.5374 -7.61791 -28.5374 -13.3786 11.7203 -7.61791 11.7203 -7.51699 GPRESSAVG: 44696000 -56.3661 -30.4669 -7.15254 -28.8976 -13.2511 12.425 -5.7105 12.7616 -7.96725 TIMING: 44696000 CPU: 31666.9, 0.00884491/step Wall: 31666.9, 0.00884492/step, 13.0315 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44696000 1818.5994 10216.7056 6854.8133 78.9120 -67739.7116 -467.8687 0.0000 0.0000 21879.2123 -27359.3378 309.1862 -49238.5501 -27182.3174 310.1649 419.7288 421.7809 312691.0083 -26.0878 -25.8615 PRESSURE: 44696500 245.595 136.224 97.0576 136.224 538.555 67.5174 97.0576 67.5174 -531.805 GPRESSURE: 44696500 379.254 -23.684 -45.7135 160.563 426.784 140.303 50.9173 -67.0709 -561.107 PRESSAVG: 44696500 -14.4625 -28.758 -16.2669 -28.758 -6.14648 25.4414 -16.2669 25.4414 25.0349 GPRESSAVG: 44696500 -11.4771 -29.8439 -18.3474 -26.964 -6.41405 25.3446 -15.3083 26.6259 24.0717 TIMING: 44696500 CPU: 31671.3, 0.00891956/step Wall: 31671.3, 0.00891956/step, 13.1402 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44696500 1815.0563 10324.4705 6926.9303 73.7385 -67967.9160 -524.7639 0.0000 0.0000 21930.1669 -27422.3174 309.9063 -49352.4843 -27242.6862 308.9993 84.1149 81.6440 309670.5727 1.4753 2.0602 LDB: ============= START OF LOAD BALANCING ============== 31673.3 LDB: ============== END OF LOAD BALANCING =============== 31673.3 LDB: =============== DONE WITH MIGRATION ================ 31673.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31673.6 LDB: Largest compute 280 load 0.038138 is 12.6% of average load 0.301899 LDB: Average compute 0.011414 is 3.8% of average load 0.301899 LDB: TIME 31673.6 LOAD: AVG 0.301899 MAX 0.330543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31673.6 LOAD: AVG 0.301899 MAX 0.330543 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31673.6 LOAD: AVG 0.301899 MAX 0.319727 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31673.7 LDB: =============== DONE WITH MIGRATION ================ 31673.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44697000 327.231 28.0459 -69.0559 28.0459 -165.907 -272.139 -69.0559 -272.139 -364.585 GPRESSURE: 44697000 172.812 109.192 -177.509 43.2616 -52.1755 -437.324 44.0003 -161.746 -252.374 PRESSAVG: 44697000 48.338 -15.5643 -28.7925 -15.5643 -39.8383 57.7277 -28.7925 57.7277 5.70897 GPRESSAVG: 44697000 46.7421 -14.9112 -28.7125 -16.2211 -39.8042 58.3883 -30.7965 61.3392 6.19975 TIMING: 44697000 CPU: 31675.8, 0.008955/step Wall: 31675.8, 0.008955/step, 13.1912 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44697000 1929.2489 10413.4335 6940.2291 74.5462 -67521.3583 -739.6099 0.0000 0.0000 21904.9901 -26998.5204 309.5505 -48903.5105 -26834.9283 310.6023 -67.7536 -43.9124 311132.7086 4.7362 4.3792 PRESSURE: 44697500 654.371 56.11 145.277 56.11 -266.309 276.045 145.277 276.045 -494.593 GPRESSURE: 44697500 498.636 63.7256 104.324 71.5307 -49.7743 305.644 167.624 244.386 -429.985 PRESSAVG: 44697500 18.0838 -15.5466 21.8692 -15.5466 -54.0575 16.8698 21.8692 16.8698 9.02015 GPRESSAVG: 44697500 17.0544 -15.6403 20.8017 -13.1661 -52.6486 17.9839 22.4658 16.8738 10.2294 TIMING: 44697500 CPU: 31680.2, 0.00887907/step Wall: 31680.2, 0.00887907/step, 13.0781 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44697500 1858.5054 10381.6086 6919.2761 86.3674 -67639.4722 -704.1093 0.0000 0.0000 22150.5382 -26947.2860 313.0204 -49097.8241 -26778.0130 310.7318 -35.5103 6.2922 311296.3180 -8.9845 -8.4549 PRESSURE: 44698000 -446.095 -145.651 -147.728 -145.651 261.043 -184.084 -147.728 -184.084 -530.418 GPRESSURE: 44698000 -395.374 -209.969 -187.756 -141.245 179.149 -85.8046 -60.8417 -85.8831 -497.14 PRESSAVG: 44698000 -6.13038 23.8098 -0.723183 23.8098 46.8697 -18.5511 -0.723183 -18.5511 -3.54728 GPRESSAVG: 44698000 -5.82222 22.3414 -0.886809 21.6622 45.5098 -21.6709 0.688612 -16.3375 -3.09933 TIMING: 44698000 CPU: 31684.7, 0.00887985/step Wall: 31684.7, 0.00887986/step, 13.0781 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44698000 1902.5679 10394.7974 6939.3995 81.6125 -67633.9056 -646.9108 0.0000 0.0000 21882.2008 -27080.2383 309.2284 -48962.4391 -26910.7306 311.9062 -238.4898 -237.7884 311251.7315 12.3973 12.1961 LDB: ============= START OF LOAD BALANCING ============== 31687.5 LDB: ============== END OF LOAD BALANCING =============== 31687.5 LDB: =============== DONE WITH MIGRATION ================ 31687.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31687.9 LDB: Largest compute 116 load 0.040936 is 13.6% of average load 0.300355 LDB: Average compute 0.011335 is 3.8% of average load 0.300355 LDB: TIME 31687.9 LOAD: AVG 0.300355 MAX 0.341979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31687.9 LOAD: AVG 0.300355 MAX 0.341979 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31687.9 LOAD: AVG 0.300355 MAX 0.317674 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31687.9 LDB: =============== DONE WITH MIGRATION ================ 31687.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44698500 -608.94 -169.273 -508.672 -169.273 -354.352 -108.4 -508.672 -108.4 100.157 GPRESSURE: 44698500 -523.368 -121.064 -514.259 -49.8913 -326.543 -170.088 -555.58 -162.28 28.0671 PRESSAVG: 44698500 -0.30708 -7.18739 13.2465 -7.18739 -5.92884 43.9285 13.2465 43.9285 -21.7682 GPRESSAVG: 44698500 0.418651 -8.52353 11.9121 -6.44465 -7.07743 42.8702 13.985 45.9892 -21.3227 TIMING: 44698500 CPU: 31689.2, 0.00893607/step Wall: 31689.2, 0.00893607/step, 13.1596 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44698500 1804.0693 10452.1961 6919.6299 83.9466 -67545.1733 -674.5240 0.0000 0.0000 21984.7380 -26975.1176 310.6774 -48959.8555 -26805.3777 311.6066 -287.7116 -273.9482 311791.6795 -9.3347 -9.3272 PRESSURE: 44699000 -967.571 -222.645 356.305 -222.645 -210.462 431.702 356.305 431.702 -35.4426 GPRESSURE: 44699000 -859.015 -74.7915 494.469 -334.04 -201.911 385.039 131.644 520.387 -63.1999 PRESSAVG: 44699000 11.7903 -19.3785 -25.95 -19.3785 -13.5011 -35.191 -25.95 -35.191 6.77786 GPRESSAVG: 44699000 11.4091 -19.8742 -24.5608 -18.9731 -13.2176 -35.4961 -25.4779 -34.6395 5.72362 TIMING: 44699000 CPU: 31693.6, 0.00895064/step Wall: 31693.6, 0.00895064/step, 13.1798 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44699000 1876.4482 10574.8220 6970.5236 76.1561 -67609.6168 -700.4180 0.0000 0.0000 21982.9867 -26829.0983 310.6527 -48812.0850 -26657.6253 312.1171 -404.4920 -374.7088 310759.5922 1.6890 1.3050 PRESSURE: 44699500 278.361 -55.9333 -515.016 -55.9333 295.902 231.043 -515.016 231.043 187.285 GPRESSURE: 44699500 150.476 21.7094 -382.896 -14.3096 299.387 154.779 -186.968 162.494 367.789 PRESSAVG: 44699500 -32.3675 51.3218 -22.0918 51.3218 45.5177 -60.3883 -22.0918 -60.3883 -14.3559 GPRESSAVG: 44699500 -31.3368 50.2648 -22.282 52.9489 45.223 -59.8614 -22.951 -59.8902 -11.8874 TIMING: 44699500 CPU: 31698.1, 0.00898977/step Wall: 31698.1, 0.00898977/step, 13.2362 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44699500 1885.6175 10342.8662 6978.9401 82.5984 -67882.1372 -651.5897 0.0000 0.0000 21943.8533 -27299.8513 310.0997 -49243.7046 -27130.7708 310.8839 253.8493 272.5507 310151.9846 -0.4019 0.6663 LDB: ============= START OF LOAD BALANCING ============== 31701.9 LDB: ============== END OF LOAD BALANCING =============== 31701.9 LDB: =============== DONE WITH MIGRATION ================ 31701.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31702.2 LDB: Largest compute 116 load 0.044881 is 14.9% of average load 0.302057 LDB: Average compute 0.011378 is 3.8% of average load 0.302057 LDB: TIME 31702.2 LOAD: AVG 0.302057 MAX 0.333894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31702.2 LOAD: AVG 0.302057 MAX 0.333894 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31702.2 LOAD: AVG 0.302057 MAX 0.319918 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31702.2 LDB: =============== DONE WITH MIGRATION ================ 31702.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44700000 WRITING COORDINATES TO RESTART FILE AT STEP 44700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44700000 848.251 116.069 48.8867 116.069 84.1384 181.351 48.8867 181.351 288.937 GPRESSURE: 44700000 821.053 -75.3105 25.9255 -65.8304 183.143 165.962 154.513 78.688 293.834 PRESSAVG: 44700000 -64.333 62.5101 13.8231 62.5101 62.2107 13.833 13.8231 13.833 22.9114 GPRESSAVG: 44700000 -64.8462 63.9532 14.8108 62.4032 64.1089 16.2763 13.5537 12.0951 22.6073 TIMING: 44700000 CPU: 31702.6, 0.00903786/step Wall: 31702.6, 0.00903786/step, 13.3057 hours remaining, 3750.468750 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: 44700000 1799.1399 10276.9075 6885.1255 79.7950 -67828.8164 -562.0214 0.0000 0.0000 21996.3539 -27353.5160 310.8416 -49349.8699 -27174.9101 310.1603 407.1089 432.6765 309720.3888 6.9297 7.2900 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44700000 PRESSURE: 44700500 -266.468 -45.1768 45.5305 -45.1768 -889.805 -90.3016 45.5305 -90.3016 -415.813 GPRESSURE: 44700500 -460.261 84.3256 75.7781 15.8938 -575.533 -152.996 98.9377 -115.474 -448.45 PRESSAVG: 44700500 15.0366 24.4599 -1.59108 24.4599 -63.8294 7.2638 -1.59108 7.2638 26.3228 GPRESSAVG: 44700500 16.724 25.4324 -4.5746 23.5198 -64.7872 6.84759 -0.818183 11.3796 27.4211 TIMING: 44700500 CPU: 31707.2, 0.00901924/step Wall: 31707.2, 0.00901924/step, 13.2771 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44700500 1898.9191 10343.2625 6906.2851 89.5803 -67412.9901 -991.7254 0.0000 0.0000 21941.3337 -27225.3348 310.0641 -49166.6685 -27060.5298 310.1534 -524.0286 -494.7480 311315.0501 -7.4900 -6.8807 PRESSURE: 44701000 -193.567 -521.884 280.194 -521.884 160.255 -18.236 280.194 -18.236 556.58 GPRESSURE: 44701000 -180.808 -568.757 194.582 -463.883 193.785 -88.8502 65.7699 132.965 554.604 PRESSAVG: 44701000 -2.57714 -21.2892 9.06788 -21.2892 15.5155 11.3306 9.06788 11.3306 -31.7128 GPRESSAVG: 44701000 -2.31755 -21.0517 10.456 -19.1863 14.2644 9.27844 6.29411 10.7703 -31.3864 TIMING: 44701000 CPU: 31711.6, 0.00896236/step Wall: 31711.6, 0.00896236/step, 13.1921 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44701000 1831.7487 10445.8121 6847.3730 81.1998 -67340.3748 -795.4924 0.0000 0.0000 22042.7106 -26887.0229 311.4967 -48929.7336 -26718.0611 311.7163 174.4224 189.1937 311079.8581 -6.2581 -6.4799 LDB: ============= START OF LOAD BALANCING ============== 31716.3 LDB: ============== END OF LOAD BALANCING =============== 31716.3 LDB: =============== DONE WITH MIGRATION ================ 31716.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31716.6 LDB: Largest compute 280 load 0.040932 is 13.5% of average load 0.302156 LDB: Average compute 0.011388 is 3.8% of average load 0.302156 LDB: TIME 31716.6 LOAD: AVG 0.302156 MAX 0.326594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31716.6 LOAD: AVG 0.302156 MAX 0.326594 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31716.6 LOAD: AVG 0.302156 MAX 0.320006 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31716.6 LDB: =============== DONE WITH MIGRATION ================ 31716.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44701500 532.196 -173.525 -408.345 -173.525 519.413 306.876 -408.345 306.876 412.169 GPRESSURE: 44701500 495.358 -232.858 -433.771 -343.431 604.605 200.136 -171.47 129.595 430.19 PRESSAVG: 44701500 -52.459 37.5862 26.5678 37.5862 69.8481 -9.3156 26.5678 -9.3156 20.4337 GPRESSAVG: 44701500 -53.4502 39.3039 26.6783 36.943 69.8435 -6.93944 27.1607 -11.1375 19.7555 TIMING: 44701500 CPU: 31716.1, 0.0089981/step Wall: 31716.1, 0.0089981/step, 13.2434 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44701500 1860.3320 10449.2666 6872.2905 91.2277 -67598.8434 -634.8020 0.0000 0.0000 21923.6035 -27036.9251 309.8135 -48960.5286 -26862.5286 312.0178 487.9262 510.0511 309790.8009 12.6076 12.0496 PRESSURE: 44702000 -161.571 51.7151 59.9283 51.7151 -98.3915 0.461811 59.9283 0.461811 231.261 GPRESSURE: 44702000 -36.4585 16.5442 -64.882 -129.193 -157.983 -94.8788 -56.981 -137.491 153.496 PRESSAVG: 44702000 -22.1397 87.0002 31.2382 87.0002 33.2874 14.2253 31.2382 14.2253 -22.3215 GPRESSAVG: 44702000 -22.8292 87.7815 28.4182 87.0674 32.7516 14.2394 32.2513 14.2901 -21.9908 TIMING: 44702000 CPU: 31720.6, 0.00895036/step Wall: 31720.6, 0.00895036/step, 13.1719 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44702000 1853.4065 10385.4721 6855.1538 82.1954 -67436.1908 -766.9759 0.0000 0.0000 21844.3274 -27182.6116 308.6932 -49026.9390 -27002.0494 310.3195 -9.5672 -13.6487 311432.9492 -3.7246 -4.0228 PRESSURE: 44702500 403.836 228.124 -6.205 228.124 -72.7387 -267.992 -6.205 -267.992 265.713 GPRESSURE: 44702500 430.963 249.784 52.1887 433.202 56.5295 -119.689 -7.6614 -316.538 142.122 PRESSAVG: 44702500 -23.9551 0.84314 64.9799 0.84314 63.9801 65.5469 64.9799 65.5469 14.1632 GPRESSAVG: 44702500 -23.9583 -0.652313 66.2787 0.613344 63.945 67.239 66.0462 67.6085 13.7458 TIMING: 44702500 CPU: 31725.1, 0.00895723/step Wall: 31725.1, 0.00895723/step, 13.1808 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44702500 1848.7228 10162.0200 6856.5659 78.5535 -67586.4512 -659.0497 0.0000 0.0000 21926.4633 -27373.1754 309.8539 -49299.6387 -27201.5354 309.6281 198.9369 209.8714 310825.5888 18.0628 17.9109 LDB: ============= START OF LOAD BALANCING ============== 31730.6 LDB: ============== END OF LOAD BALANCING =============== 31730.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31730.6 LDB: ============= START OF LOAD BALANCING ============== 31731 LDB: Largest compute 280 load 0.038079 is 12.7% of average load 0.300610 LDB: Average compute 0.011376 is 3.8% of average load 0.300610 LDB: TIME 31731 LOAD: AVG 0.30061 MAX 0.325614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31731 LOAD: AVG 0.30061 MAX 0.325614 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31731 LOAD: AVG 0.30061 MAX 0.318288 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31731 LDB: =============== DONE WITH MIGRATION ================ 31731 Info: useSync: 1 useProxySync: 0 PRESSURE: 44703000 117.691 274.088 -7.62333 274.088 -140.904 201.254 -7.62333 201.254 419.066 GPRESSURE: 44703000 286.416 205.372 5.32832 370.804 -51.2698 309.55 110.619 124.301 268.748 PRESSAVG: 44703000 5.7238 -5.90292 -12.7129 -5.90292 12.012 35.1723 -12.7129 35.1723 1.10535 GPRESSAVG: 44703000 5.0902 -4.82323 -14.2782 -6.2234 11.6535 33.848 -14.5471 35.7097 1.30367 TIMING: 44703000 CPU: 31729.6, 0.00898367/step Wall: 31729.6, 0.00898367/step, 13.2185 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44703000 1849.3380 10271.1983 6866.8767 92.8476 -67585.0920 -754.2112 0.0000 0.0000 21834.0821 -27424.9605 308.5484 -49259.0426 -27260.5851 309.0529 131.9512 167.9647 310927.4317 6.2804 6.0158 PRESSURE: 44703500 -89.6482 -189.089 403.945 -189.089 -298.771 -38.7035 403.945 -38.7035 -300.544 GPRESSURE: 44703500 -208.599 -193.168 432.75 -191.834 -200.106 47.5593 309.04 114.915 -202.326 PRESSAVG: 44703500 0.246174 -9.23212 49.7996 -9.23212 -54.6811 66.5572 49.7996 66.5572 -8.58297 GPRESSAVG: 44703500 1.60022 -8.60752 49.196 -9.7215 -57.0641 68.3485 50.7811 64.8421 -8.24489 TIMING: 44703500 CPU: 31734.1, 0.00898106/step Wall: 31734.1, 0.00898106/step, 13.2134 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44703500 1893.9125 10260.1876 6919.5171 72.5404 -67876.5409 -553.2995 0.0000 0.0000 22012.1201 -27271.5626 311.0644 -49283.6828 -27097.5789 309.5418 -229.6543 -203.6769 311352.3058 -21.0060 -21.2363 PRESSURE: 44704000 371.512 -21.374 295.283 -21.374 -257.003 103.245 295.283 103.245 309.662 GPRESSURE: 44704000 283.175 -249.722 427.602 171.674 -262.822 146.278 114.146 288.193 390.499 PRESSAVG: 44704000 134.065 -8.68836 49.2298 -8.68836 -72.7416 29.9974 49.2298 29.9974 -9.67534 GPRESSAVG: 44704000 135.555 -8.70574 50.2375 -10.0503 -73.1727 29.2244 49.251 31.0654 -9.57148 TIMING: 44704000 CPU: 31738.6, 0.00896942/step Wall: 31738.6, 0.00896942/step, 13.195 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44704000 1829.8765 10221.0716 6865.6945 85.1670 -67654.3707 -627.2694 0.0000 0.0000 21929.0859 -27350.7446 309.8910 -49279.8306 -27155.1471 310.1760 141.3905 136.9507 309607.3581 17.2161 17.6035 PRESSURE: 44704500 334.594 269.973 131.844 269.973 -55.0451 -61.66 131.844 -61.66 240.879 GPRESSURE: 44704500 277.854 173.787 -18.6599 168.245 23.3525 -11.9424 123.623 -151.844 275.63 PRESSAVG: 44704500 -7.33201 -17.5243 41.6313 -17.5243 -31.0856 2.39446 41.6313 2.39446 47.3445 GPRESSAVG: 44704500 -7.13607 -16.9447 40.4936 -15.2815 -30.6741 3.64423 41.6812 -0.762997 46.0588 TIMING: 44704500 CPU: 31743, 0.00895376/step Wall: 31743, 0.00895376/step, 13.1707 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44704500 1836.0292 10325.6108 6879.1575 89.8458 -67848.8431 -609.9795 0.0000 0.0000 21978.9597 -27349.2196 310.5958 -49328.1793 -27172.3540 309.7114 173.4760 192.2791 309584.4642 2.9756 2.7495 LDB: ============= START OF LOAD BALANCING ============== 31745 LDB: ============== END OF LOAD BALANCING =============== 31745 LDB: =============== DONE WITH MIGRATION ================ 31745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31745.3 LDB: Largest compute 116 load 0.039596 is 13.1% of average load 0.301202 LDB: Average compute 0.011409 is 3.8% of average load 0.301202 LDB: TIME 31745.3 LOAD: AVG 0.301202 MAX 0.321768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31745.3 LOAD: AVG 0.301202 MAX 0.321768 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31745.3 LOAD: AVG 0.301202 MAX 0.319162 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31745.3 LDB: =============== DONE WITH MIGRATION ================ 31745.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44705000 WRITING COORDINATES TO RESTART FILE AT STEP 44705000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44705000 -6.41842 -197.179 303.682 -197.179 144.299 -206.801 303.682 -206.801 600.799 GPRESSURE: 44705000 99.177 4.8582 389.292 -58.6238 163.125 -144.819 294.678 -246.706 591.184 PRESSAVG: 44705000 45.3251 3.29701 16.2915 3.29701 -13.0233 -70.6349 16.2915 -70.6349 -37.4193 GPRESSAVG: 44705000 46.2639 1.44202 16.2246 3.26294 -12.7756 -71.5006 13.4875 -69.4774 -37.3071 TIMING: 44705000 CPU: 31747.5, 0.00899651/step Wall: 31747.5, 0.00899651/step, 13.2324 hours remaining, 3750.468750 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: 44705000 1805.5342 10356.2428 6904.3087 93.0400 -67677.6993 -602.4087 0.0000 0.0000 21898.5144 -27222.4679 309.4590 -49120.9823 -27048.1501 310.4963 246.2266 284.4956 311032.2313 -1.7058 -1.2730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44705000 WRITING VELOCITIES TO RESTART FILE AT STEP 44705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44705500 300.08 -246.191 308.953 -246.191 -209.074 144.109 308.953 144.109 35.4481 GPRESSURE: 44705500 344.689 -61.8167 70.6639 -210.195 -8.26282 99.4425 353.306 -89.1704 -160.311 PRESSAVG: 44705500 -42.4154 -6.05295 33.1349 -6.05295 -13.6054 -13.9663 33.1349 -13.9663 9.28092 GPRESSAVG: 44705500 -43.0342 -8.016 32.9461 -4.25554 -15.1774 -12.2712 33.4392 -14.0445 10.5407 TIMING: 44705500 CPU: 31752, 0.00894446/step Wall: 31752, 0.00894446/step, 13.1546 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44705500 1852.6787 10254.5750 6855.7809 88.2206 -67818.9241 -650.6706 0.0000 0.0000 21969.1728 -27449.1666 310.4575 -49418.3395 -27273.8871 309.3274 42.1515 58.7048 310977.1044 -15.5800 -15.8903 PRESSURE: 44706000 681.207 -38.5293 -84.849 -38.5293 514.216 -121.36 -84.849 -121.36 -92.8817 GPRESSURE: 44706000 651.696 -154.141 -39.7783 -222.995 382.891 -81.5348 -206.156 -115.97 57.2903 PRESSAVG: 44706000 -63.4703 -26.6335 69.3176 -26.6335 8.32421 49.0331 69.3176 49.0331 9.05639 GPRESSAVG: 44706000 -60.437 -26.6764 71.6937 -27.7068 7.01995 48.4301 68.2013 50.6729 7.95584 TIMING: 44706000 CPU: 31756.5, 0.00904695/step Wall: 31756.5, 0.00904695/step, 13.304 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44706000 1909.3740 10360.0174 6869.0662 81.2964 -68010.0004 -402.1285 0.0000 0.0000 21883.3316 -27309.0433 309.2444 -49192.3749 -27138.7108 309.1607 367.5136 363.9592 310518.4719 -15.3632 -15.1537 LDB: ============= START OF LOAD BALANCING ============== 31759.4 LDB: ============== END OF LOAD BALANCING =============== 31759.4 LDB: =============== DONE WITH MIGRATION ================ 31759.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31759.7 LDB: Largest compute 2535 load 0.038152 is 12.6% of average load 0.301942 LDB: Average compute 0.011411 is 3.8% of average load 0.301942 LDB: TIME 31759.7 LOAD: AVG 0.301942 MAX 0.329893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31759.7 LOAD: AVG 0.301942 MAX 0.329893 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31759.8 LOAD: AVG 0.301942 MAX 0.319716 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31759.8 LDB: =============== DONE WITH MIGRATION ================ 31759.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44706500 -282.384 65.9604 -25.295 65.9604 -592.429 40.9308 -25.295 40.9308 -847.142 GPRESSURE: 44706500 -496.413 55.017 137.337 -20.1798 -486.58 -143.05 -44.4802 45.1179 -825.41 PRESSAVG: 44706500 16.4013 -48.6112 0.96091 -48.6112 40.1549 60.3086 0.96091 60.3086 -5.94053 GPRESSAVG: 44706500 15.3981 -48.2374 0.000479338 -45.5022 39.4944 59.3711 1.80122 57.1501 -7.21475 TIMING: 44706500 CPU: 31761.1, 0.00905484/step Wall: 31761.1, 0.00905484/step, 13.3144 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44706500 1883.7397 10377.7595 6883.4809 80.0936 -67573.5041 -836.6729 0.0000 0.0000 22066.9022 -27118.2012 311.8385 -49185.1034 -26938.0060 311.0421 -573.9851 -602.8012 311772.6505 16.8719 15.8926 PRESSURE: 44707000 403.963 334.717 312.235 334.717 124.011 99.4256 312.235 99.4256 413.519 GPRESSURE: 44707000 380.624 322.468 291.353 236.19 52.9761 186.784 129.897 302.634 555.616 PRESSAVG: 44707000 10.1311 -30.8623 -4.10196 -30.8623 -40.575 -11.5798 -4.10196 -11.5798 29.6624 GPRESSAVG: 44707000 10.5908 -31.5125 -4.66743 -32.6148 -41.7754 -11.8839 -7.06126 -12.0554 29.3173 TIMING: 44707000 CPU: 31765.5, 0.00889583/step Wall: 31765.5, 0.00889583/step, 13.0793 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44707000 1829.1824 10283.3668 6876.1677 88.1429 -67727.4405 -355.2933 0.0000 0.0000 21750.5150 -27255.3590 307.3675 -49005.8739 -27075.3381 310.2460 313.8311 329.7385 312986.9903 -0.2605 -0.6224 PRESSURE: 44707500 383.77 37.5566 -289.649 37.5566 -558.562 330.911 -289.649 330.911 196.171 GPRESSURE: 44707500 335.464 62.0918 -245.866 -92.3331 -460.059 409.658 -144.491 302.574 182.686 PRESSAVG: 44707500 46.867 24.0462 -11.5061 24.0462 -29.1278 60.1754 -11.5061 60.1754 -10.6395 GPRESSAVG: 44707500 46.6981 24.442 -11.1481 25.6315 -28.9472 59.0119 -11.7545 61.208 -9.69881 TIMING: 44707500 CPU: 31770, 0.00894328/step Wall: 31770, 0.00894328/step, 13.1479 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44707500 1869.9792 10355.1420 6866.1763 78.7957 -67507.3912 -890.1642 0.0000 0.0000 21814.4335 -27413.0287 308.2708 -49227.4622 -27246.4071 309.7372 7.1261 19.3634 310972.9020 2.3665 2.6840 LDB: ============= START OF LOAD BALANCING ============== 31773.7 LDB: ============== END OF LOAD BALANCING =============== 31773.7 LDB: =============== DONE WITH MIGRATION ================ 31773.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31774.1 LDB: Largest compute 280 load 0.039836 is 13.3% of average load 0.300105 LDB: Average compute 0.011347 is 3.8% of average load 0.300105 LDB: TIME 31774.1 LOAD: AVG 0.300105 MAX 0.329026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31774.1 LOAD: AVG 0.300105 MAX 0.329026 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31774.1 LOAD: AVG 0.300105 MAX 0.318022 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31774.1 LDB: =============== DONE WITH MIGRATION ================ 31774.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44708000 -309.576 -71.9009 373.416 -71.9009 337.505 -185.634 373.416 -185.634 -227.011 GPRESSURE: 44708000 -238.022 62.3951 319.063 -219.813 253.01 -273.571 332.647 -188.696 -175.978 PRESSAVG: 44708000 -25.4044 -5.86589 25.1821 -5.86589 -3.26227 41.7489 25.1821 41.7489 -5.57637 GPRESSAVG: 44708000 -25.3932 -5.02337 23.922 -6.84091 -1.19507 41.9912 25.0086 41.4728 -6.42817 TIMING: 44708000 CPU: 31774.5, 0.00897848/step Wall: 31774.5, 0.00897847/step, 13.1984 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44708000 1843.2951 10360.8769 6838.7402 82.6030 -67469.6537 -701.0981 0.0000 0.0000 21943.6178 -27101.6186 310.0963 -49045.2365 -26930.5533 310.1841 -66.3608 -53.6634 311467.4777 -11.4143 -11.0055 PRESSURE: 44708500 119.339 -493.004 188.575 -493.004 -160.257 -133.706 188.575 -133.706 1110.02 GPRESSURE: 44708500 172.376 -497.316 -53.6872 -339.285 -86.5029 -73.5149 189.912 -135.048 1053.38 PRESSAVG: 44708500 51.7603 -33.1366 2.65781 -33.1366 -79.6981 2.5738 2.65781 2.5738 7.02033 GPRESSAVG: 44708500 51.4701 -35.9619 3.00016 -32.2939 -78.8093 0.679318 1.80979 1.06291 6.37246 TIMING: 44708500 CPU: 31779, 0.00897683/step Wall: 31779, 0.00897683/step, 13.1947 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44708500 1865.5668 10480.1270 6869.1816 78.7075 -67936.0372 -427.8941 0.0000 0.0000 21961.8082 -27108.5404 310.3534 -49070.3486 -26935.3948 310.3611 356.3670 379.7517 310608.3635 -6.9725 -6.9889 PRESSURE: 44709000 283.424 -33.8119 -68.2237 -33.8119 383.343 -129.559 -68.2237 -129.559 421.753 GPRESSURE: 44709000 387.45 -158.678 65.9328 20.6744 422.17 -219.692 92.0151 74.5148 364.477 PRESSAVG: 44709000 -8.25251 -15.6229 64.0393 -15.6229 87.3018 98.6487 64.0393 98.6487 -28.789 GPRESSAVG: 44709000 -8.41511 -16.0215 64.7468 -14.5554 88.1375 97.1515 63.7043 99.4883 -29.8247 TIMING: 44709000 CPU: 31783.4, 0.0089291/step Wall: 31783.4, 0.0089291/step, 13.1233 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44709000 1821.6449 10352.8032 6871.3551 73.9486 -67717.2752 -530.3314 0.0000 0.0000 22179.1392 -26948.7155 313.4246 -49127.8547 -26770.2921 311.4226 362.8403 391.3656 311980.8973 16.7534 16.6326 LDB: ============= START OF LOAD BALANCING ============== 31788 LDB: ============== END OF LOAD BALANCING =============== 31788 LDB: =============== DONE WITH MIGRATION ================ 31788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31788.4 LDB: Largest compute 280 load 0.039094 is 13.0% of average load 0.299908 LDB: Average compute 0.011351 is 3.8% of average load 0.299908 LDB: TIME 31788.4 LOAD: AVG 0.299908 MAX 0.325379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31788.4 LOAD: AVG 0.299908 MAX 0.325379 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31788.4 LOAD: AVG 0.299908 MAX 0.316988 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31788.4 LDB: =============== DONE WITH MIGRATION ================ 31788.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44709500 172.291 174.658 -145.44 174.658 173.735 212.222 -145.44 212.222 516.489 GPRESSURE: 44709500 252.721 97.1725 -57.4493 29.2175 -41.1343 408.209 -107.89 120.815 602.496 PRESSAVG: 44709500 9.25069 34.4649 24.4457 34.4649 -9.27829 38.0069 24.4457 38.0069 21.6275 GPRESSAVG: 44709500 8.17703 34.9192 23.8446 33.1294 -9.75315 37.7065 23.7155 38.8886 20.5915 TIMING: 44709500 CPU: 31787.9, 0.00894643/step Wall: 31787.9, 0.00894643/step, 13.1475 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44709500 1812.5757 10386.4722 6894.7727 79.4958 -67529.5146 -632.0044 0.0000 0.0000 22006.5766 -26981.6260 310.9860 -48988.2026 -26800.0819 311.7093 287.5051 271.3609 311985.7107 7.2000 6.3385 WRITING COORDINATES TO DCD FILE AT STEP 44710000 WRITING COORDINATES TO RESTART FILE AT STEP 44710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44710000 146.376 -330.384 94.5429 -330.384 213.518 43.8952 94.5429 43.8952 -33.1305 GPRESSURE: 44710000 39.1847 -307.85 47.0514 -275.989 439.937 103.749 -111.193 96.0376 -94.6507 PRESSAVG: 44710000 -37.8205 34.5214 15.4702 34.5214 -26.6615 52.2079 15.4702 52.2079 19.6007 GPRESSAVG: 44710000 -40.032 34.2116 16.8705 34.1347 -26.8581 54.6875 13.9355 51.2831 19.3751 TIMING: 44710000 CPU: 31792.4, 0.0090571/step Wall: 31792.4, 0.0090571/step, 13.3089 hours remaining, 3750.468750 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: 44710000 1851.0607 10273.3357 6900.2148 93.2754 -67800.4668 -509.1479 0.0000 0.0000 22087.7291 -27103.9990 312.1329 -49191.7281 -26925.3237 310.3918 108.9209 128.1570 311990.5222 -14.9604 -15.8383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44710000 PRESSURE: 44710500 -21.7956 240.558 -153.029 240.558 -258.589 -315.48 -153.029 -315.48 133.776 GPRESSURE: 44710500 32.766 219.669 -144.527 216.929 -192.379 -98.1933 -66.2795 -241.184 20.0458 PRESSAVG: 44710500 -25.134 -34.8734 1.75434 -34.8734 27.5165 5.25999 1.75434 5.25999 -0.049115 GPRESSAVG: 44710500 -26.7699 -34.5535 2.02926 -34.4639 27.6373 5.94844 2.85307 4.39868 -0.0206106 TIMING: 44710500 CPU: 31796.9, 0.00903926/step Wall: 31796.9, 0.00903926/step, 13.2814 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44710500 1833.7512 10313.2162 6907.0482 90.1334 -67818.1640 -628.0133 0.0000 0.0000 22043.7626 -27258.2656 311.5115 -49302.0282 -27086.5387 309.9961 -48.8696 -46.5225 311483.0732 0.7778 0.2822 LDB: ============= START OF LOAD BALANCING ============== 31802.5 LDB: ============== END OF LOAD BALANCING =============== 31802.5 LDB: =============== DONE WITH MIGRATION ================ 31802.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31802.9 LDB: Largest compute 116 load 0.037481 is 12.5% of average load 0.299457 LDB: Average compute 0.011285 is 3.8% of average load 0.299457 LDB: TIME 31802.9 LOAD: AVG 0.299457 MAX 0.328817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31802.9 LOAD: AVG 0.299457 MAX 0.328817 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31802.9 LOAD: AVG 0.299457 MAX 0.316747 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31802.9 LDB: =============== DONE WITH MIGRATION ================ 31802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44711000 -214.656 36.0886 147.007 36.0886 -196.955 -104.834 147.007 -104.834 -271.276 GPRESSURE: 44711000 -217.217 109.326 260.103 8.45589 -86.8406 -177.353 220.742 -232.346 -391.685 PRESSAVG: 44711000 23.1182 50.6811 23.1577 50.6811 -0.0231941 -4.74432 23.1577 -4.74432 -11.0697 GPRESSAVG: 44711000 22.7692 48.0064 22.9621 50.8809 0.432497 -4.73463 21.5718 -2.99709 -12.8174 TIMING: 44711000 CPU: 31801.5, 0.00909784/step Wall: 31801.5, 0.00909784/step, 13.3662 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44711000 1855.2399 10357.3614 6895.6494 101.5769 -67667.0981 -618.5228 0.0000 0.0000 21897.6491 -27178.1442 309.4467 -49075.7933 -27002.4367 309.5681 -227.6291 -231.9139 313458.9081 4.0084 3.4614 PRESSURE: 44711500 408.632 512.605 -6.27851 512.605 -227.475 297.728 -6.27851 297.728 186.555 GPRESSURE: 44711500 402.054 489.748 19.3524 205.046 -143.242 186.247 78.5196 128.793 215.102 PRESSAVG: 44711500 51.6331 47.3232 45.5268 47.3232 -43.6963 -12.8843 45.5268 -12.8843 28.7795 GPRESSAVG: 44711500 51.1324 48.3287 45.3987 47.0988 -42.5196 -14.0238 47.2746 -14.1571 28.4194 TIMING: 44711500 CPU: 31805.9, 0.00886681/step Wall: 31805.9, 0.00886681/step, 13.0256 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44711500 1851.8866 10320.1579 6920.4601 89.6860 -67653.2016 -521.7046 0.0000 0.0000 21888.9753 -27103.7402 309.3242 -48992.7155 -26935.6677 310.2727 122.5708 157.9711 310646.4923 12.2388 12.3441 PRESSURE: 44712000 452.931 78.9124 -3.08929 78.9124 176.84 606.098 -3.08928 606.098 -157.531 GPRESSURE: 44712000 389.385 -34.8624 15.674 130.288 161.033 489.978 -16.3549 455.304 -53.2372 PRESSAVG: 44712000 21.6464 56.8509 -6.84276 56.8509 6.67504 -32.792 -6.84276 -32.792 -50.9639 GPRESSAVG: 44712000 21.6904 57.2096 -7.27312 56.7143 5.87207 -33.0638 -9.20481 -30.5624 -49.9869 TIMING: 44712000 CPU: 31810.3, 0.00885787/step Wall: 31810.3, 0.00885787/step, 13.0112 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44712000 1842.2088 10336.6902 6879.2651 88.3600 -67357.8215 -671.6487 0.0000 0.0000 21871.4471 -27011.4991 309.0765 -48882.9462 -26837.5760 310.9151 157.4132 165.7266 311457.0203 -7.5475 -7.4748 PRESSURE: 44712500 -71.1316 267.508 -70.5302 267.508 -406.238 458.664 -70.5302 458.664 -224.903 GPRESSURE: 44712500 -138.564 278.185 -3.79096 97.7583 -363.767 305.015 99.3333 353.239 -192.484 PRESSAVG: 44712500 -10.0092 -37.7905 -0.314048 -37.7905 33.4488 -56.4139 -0.314048 -56.4139 16.113 GPRESSAVG: 44712500 -7.49468 -36.7446 -0.0568601 -37.8688 34.0588 -55.3736 1.55379 -57.5295 15.5341 TIMING: 44712500 CPU: 31814.8, 0.00890972/step Wall: 31814.8, 0.00890972/step, 13.0862 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44712500 1856.0440 10293.4638 6882.7554 80.9378 -67453.1699 -785.1679 0.0000 0.0000 22083.4110 -27041.7258 312.0718 -49125.1368 -26872.6762 309.0621 -234.0911 -231.6051 311634.0386 13.1842 14.0327 LDB: ============= START OF LOAD BALANCING ============== 31816.7 LDB: ============== END OF LOAD BALANCING =============== 31816.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31816.8 LDB: ============= START OF LOAD BALANCING ============== 31817.1 LDB: Largest compute 116 load 0.040500 is 13.4% of average load 0.301510 LDB: Average compute 0.011376 is 3.8% of average load 0.301510 LDB: TIME 31817.1 LOAD: AVG 0.30151 MAX 0.329417 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31817.1 LOAD: AVG 0.30151 MAX 0.329417 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31817.1 LOAD: AVG 0.30151 MAX 0.319269 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31817.1 LDB: =============== DONE WITH MIGRATION ================ 31817.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44713000 -534.53 230.45 -111.593 230.45 104.481 -336.02 -111.593 -336.02 -56.5423 GPRESSURE: 44713000 -492.562 396.055 -98.9304 124.757 0.100824 -260.457 -284.259 -357.02 37.6976 PRESSAVG: 44713000 -23.4626 8.42261 22.4458 8.42261 -2.6535 -5.53964 22.4458 -5.53964 -43.1573 GPRESSAVG: 44713000 -24.141 5.97918 21.3089 9.61566 -4.08669 -4.12678 23.1605 -5.61197 -42.1542 TIMING: 44713000 CPU: 31819.3, 0.0089017/step Wall: 31819.3, 0.0089017/step, 13.0731 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44713000 1840.7421 10420.7495 6883.9612 83.2741 -67579.3477 -784.9673 0.0000 0.0000 22093.2628 -27042.3254 312.2111 -49135.5881 -26870.5544 311.2713 -162.1971 -151.5878 311626.3535 -23.0911 -23.4606 PRESSURE: 44713500 -59.9101 41.1083 30.3213 41.1083 420.797 -117.006 30.3213 -117.006 403.131 GPRESSURE: 44713500 61.3489 99.9491 77.5865 83.6537 296.912 -40.0182 258.005 -61.7632 392.411 PRESSAVG: 44713500 20.8886 68.0078 10.6132 68.0078 -42.7644 23.2566 10.6132 23.2566 32.6545 GPRESSAVG: 44713500 17.2626 68.5039 11.4822 67.694 -41.3187 23.7541 10.2833 26.5398 33.0317 TIMING: 44713500 CPU: 31823.7, 0.00882872/step Wall: 31823.7, 0.00882871/step, 12.9647 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44713500 1913.3625 10263.6022 6881.2987 94.5516 -67831.7461 -550.8007 0.0000 0.0000 22009.7862 -27219.9455 311.0314 -49229.7317 -27056.1610 310.2152 254.6728 250.2240 311944.8481 3.5929 2.9919 PRESSURE: 44714000 73.7022 22.2741 447.509 22.2741 804.104 -13.7123 447.509 -13.7123 114.818 GPRESSURE: 44714000 117.683 194.909 309.209 31.3672 807.569 -44.7249 525.618 -89.6023 91.8078 PRESSAVG: 44714000 37.8702 78.2123 -47.632 78.2123 2.42482 5.76199 -47.632 5.76199 9.57007 GPRESSAVG: 44714000 39.5767 78.5539 -48.8906 79.501 1.02445 6.23138 -48.0489 5.15479 11.086 TIMING: 44714000 CPU: 31828.1, 0.00885349/step Wall: 31828.1, 0.00885349/step, 12.9999 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44714000 1895.8253 10315.6668 6866.2079 95.4597 -67737.0185 -461.5845 0.0000 0.0000 22025.1058 -27000.3377 311.2479 -49025.4435 -26830.3959 311.3022 330.8747 339.0199 312692.1535 16.6217 17.2291 LDB: ============= START OF LOAD BALANCING ============== 31830.9 LDB: ============== END OF LOAD BALANCING =============== 31830.9 LDB: =============== DONE WITH MIGRATION ================ 31830.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31831.3 LDB: Largest compute 116 load 0.038732 is 12.9% of average load 0.301177 LDB: Average compute 0.011336 is 3.8% of average load 0.301177 LDB: TIME 31831.3 LOAD: AVG 0.301177 MAX 0.327085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31831.3 LOAD: AVG 0.301177 MAX 0.327085 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31831.3 LOAD: AVG 0.301177 MAX 0.31877 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31831.3 LDB: =============== DONE WITH MIGRATION ================ 31831.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44714500 574.61 -15.8596 -427.799 -15.8596 -186.782 -278.631 -427.799 -278.631 198.211 GPRESSURE: 44714500 580.193 -42.2247 -351.033 66.6107 -112.834 -277.957 -331.147 -74.9871 128.856 PRESSAVG: 44714500 49.9301 27.8982 -4.00299 27.8982 32.0348 7.90826 -4.00299 7.90826 -0.895058 GPRESSAVG: 44714500 49.9109 26.9985 -0.473152 28.7248 31.0121 8.92446 -2.53984 8.76117 -1.0821 TIMING: 44714500 CPU: 31832.6, 0.00893434/step Wall: 31832.6, 0.00893434/step, 13.1173 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44714500 1889.6460 10380.8656 6869.9508 86.3900 -67580.3095 -640.4587 0.0000 0.0000 22025.4505 -26968.4653 311.2528 -48993.9157 -26789.6982 311.6043 195.3462 198.7384 312113.2157 27.0233 26.6136 PRESSURE: 44715000 360.297 -304.553 58.6642 -304.553 303.771 84.1604 58.6642 84.1604 425.312 GPRESSURE: 44715000 380.297 -229.958 229.673 -386.331 426.397 76.9029 67.91 147.614 330.235 PRESSAVG: 44715000 -4.13652 32.0052 4.29095 32.0052 14.258 -9.69191 4.29095 -9.69191 -13.9738 GPRESSAVG: 44715000 -3.74243 32.3882 2.96002 30.6495 16.1531 -11.9317 2.52855 -7.10065 -15.7512 TIMING: 44715000 CPU: 31837, 0.00890246/step Wall: 31837, 0.00890246/step, 13.0693 hours remaining, 3750.468750 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: 44715000 1803.0375 10410.2318 6905.0770 89.2824 -67408.4029 -708.0928 0.0000 0.0000 22100.5047 -26808.3622 312.3134 -48908.8669 -26640.1697 311.6576 363.1268 378.9764 311213.6531 -1.2841 -1.1135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44715000 WRITING COORDINATES TO DCD FILE AT STEP 44715000 WRITING COORDINATES TO RESTART FILE AT STEP 44715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44715500 -21.0678 -389.614 479.596 -389.614 -98.0756 -48.3134 479.596 -48.3134 32.5402 GPRESSURE: 44715500 -34.2683 -243.024 572.927 -375.526 -25.3812 -85.2163 424.072 60.7762 5.66192 PRESSAVG: 44715500 -5.38468 30.9212 35.2249 30.9212 -29.3759 -17.4885 35.2249 -17.4885 -37.414 GPRESSAVG: 44715500 -5.35956 30.8036 36.8298 30.9591 -29.9222 -18.8175 34.206 -13.9487 -36.5551 TIMING: 44715500 CPU: 31841.5, 0.00892997/step Wall: 31841.5, 0.00892997/step, 13.1084 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44715500 1845.3654 10228.5398 6884.9761 76.9149 -67780.2565 -623.6568 0.0000 0.0000 21904.4222 -27463.6949 309.5425 -49368.1171 -27301.5279 310.2657 -28.8677 -17.9958 312400.3486 -24.0582 -23.9456 LDB: ============= START OF LOAD BALANCING ============== 31845.2 LDB: ============== END OF LOAD BALANCING =============== 31845.2 LDB: =============== DONE WITH MIGRATION ================ 31845.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31845.6 LDB: Largest compute 280 load 0.040334 is 13.4% of average load 0.300943 LDB: Average compute 0.011355 is 3.8% of average load 0.300943 LDB: TIME 31845.6 LOAD: AVG 0.300943 MAX 0.332919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31845.6 LOAD: AVG 0.300943 MAX 0.332919 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31845.6 LOAD: AVG 0.300943 MAX 0.318885 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31845.6 LDB: =============== DONE WITH MIGRATION ================ 31845.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44716000 -396.102 245.583 25.0732 245.583 -353.486 -234.58 25.0732 -234.58 -623.948 GPRESSURE: 44716000 -312.942 377.695 62.2967 304.274 -438.215 -256.436 -30.3623 -89.847 -624.71 PRESSAVG: 44716000 -58.4076 -1.14091 -25.6559 -1.14091 19.3597 -34.7226 -25.6559 -34.7226 -16.679 GPRESSAVG: 44716000 -57.9795 -3.18848 -29.1193 -1.63359 19.0406 -35.1185 -23.1907 -35.537 -16.9369 TIMING: 44716000 CPU: 31845.9, 0.00894031/step Wall: 31845.9, 0.00894031/step, 13.1224 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44716000 1877.8338 10375.3297 6884.0650 65.6762 -67416.7497 -784.1440 0.0000 0.0000 21903.8630 -27094.1260 309.5345 -48997.9889 -26928.6417 309.5467 -457.8455 -458.6224 313107.3136 -18.5757 -18.6253 PRESSURE: 44716500 308.142 -83.11 -46.7799 -83.11 -189.338 309.541 -46.7799 309.541 661.888 GPRESSURE: 44716500 259.4 -211.552 155.406 -258.071 42.0936 240.452 48.2072 172.881 503.189 PRESSAVG: 44716500 -3.78649 -32.2862 -68.2103 -32.2862 -5.40626 -11.1688 -68.2103 -11.1688 -46.9472 GPRESSAVG: 44716500 -6.32919 -31.4658 -69.0135 -33.4719 -5.71778 -10.7352 -69.7769 -11.0961 -48.8837 TIMING: 44716500 CPU: 31850.4, 0.00897725/step Wall: 31850.4, 0.00897725/step, 13.1754 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44716500 1871.3759 10298.2189 6899.2810 87.1497 -67721.9016 -577.8593 0.0000 0.0000 21996.4729 -27147.2625 310.8433 -49143.7355 -26969.9015 310.6193 260.2304 268.2274 310823.9444 -18.7133 -20.3102 PRESSURE: 44717000 -480.865 -308.952 -99.6107 -308.952 -44.8875 41.4052 -99.6107 41.4052 99.8978 GPRESSURE: 44717000 -288.465 -436.696 13.4991 -248.262 19.6143 27.6713 -80.1934 36.777 -75.8708 PRESSAVG: 44717000 27.5089 19.261 20.3713 19.261 -60.3735 -26.2426 20.3713 -26.2426 25.8908 GPRESSAVG: 44717000 29.4322 19.2328 22.1837 21.8341 -61.8324 -26.1675 19.8586 -27.3686 25.213 TIMING: 44717000 CPU: 31854.9, 0.00888143/step Wall: 31854.9, 0.00888143/step, 13.0335 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44717000 1946.1349 10390.0570 6934.1453 90.5341 -67813.8831 -691.2968 0.0000 0.0000 22143.6173 -27000.6912 312.9226 -49144.3085 -26831.6107 311.1020 -141.9514 -114.9073 311896.7665 -2.3246 -2.3957 LDB: ============= START OF LOAD BALANCING ============== 31859.5 LDB: ============== END OF LOAD BALANCING =============== 31859.5 LDB: =============== DONE WITH MIGRATION ================ 31859.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31859.8 LDB: Largest compute 280 load 0.039030 is 13.0% of average load 0.300431 LDB: Average compute 0.011359 is 3.8% of average load 0.300431 LDB: TIME 31859.9 LOAD: AVG 0.300431 MAX 0.325824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31859.9 LOAD: AVG 0.300431 MAX 0.325824 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31859.9 LOAD: AVG 0.300431 MAX 0.318456 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31859.9 LDB: =============== DONE WITH MIGRATION ================ 31859.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44717500 36.3323 -313.452 -427.256 -313.452 -123.329 -41.718 -427.256 -41.718 -826.297 GPRESSURE: 44717500 -83.6501 -234.58 -342.23 -206.642 49.2889 -63.7531 -603.647 -60.112 -758.59 PRESSAVG: 44717500 -37.4366 15.1191 21.2697 15.1191 -38.1467 -1.96497 21.2697 -1.96497 18.8242 GPRESSAVG: 44717500 -35.9975 13.4646 23.9615 16.8296 -39.4629 -4.05548 18.8324 -1.27578 20.7925 TIMING: 44717500 CPU: 31859.3, 0.00890672/step Wall: 31859.3, 0.00890673/step, 13.0694 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44717500 1898.9083 10376.2142 6900.2433 71.5201 -67654.5061 -750.8035 0.0000 0.0000 22069.9542 -27088.4695 311.8817 -49158.4236 -26920.2528 310.6045 -304.4314 -264.3169 311990.3807 -18.9197 -18.2226 PRESSURE: 44718000 315.085 -13.5516 126.528 -13.5516 22.8081 -28.5275 126.528 -28.5275 25.7951 GPRESSURE: 44718000 182.01 12.0719 103.478 87.6959 172.883 28.1643 49.8865 29.7007 95.5107 PRESSAVG: 44718000 -3.99541 -14.0797 -58.2134 -14.0797 35.485 -6.38149 -58.2134 -6.38149 -22.4046 GPRESSAVG: 44718000 -3.25353 -13.375 -57.9007 -13.7876 36.8138 -3.81378 -55.7889 -9.77232 -23.5364 TIMING: 44718000 CPU: 31863.8, 0.00887207/step Wall: 31863.8, 0.00887207/step, 13.0173 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44718000 1866.1261 10324.4002 6919.5496 84.3627 -67662.8097 -580.9461 0.0000 0.0000 22082.8693 -26966.4479 312.0642 -49049.3172 -26787.7468 311.6170 121.2294 150.1344 311597.2098 3.0283 3.3413 PRESSURE: 44718500 176.028 -138.344 -129.508 -138.344 73.8281 -185.682 -129.508 -185.682 69.4276 GPRESSURE: 44718500 54.1696 124.147 126.774 -233.782 83.2142 -185.045 49.1664 -131.812 204.779 PRESSAVG: 44718500 0.696659 -33.1321 -16.0443 -33.1321 27.6035 -19.8198 -16.0443 -19.8198 20.0938 GPRESSAVG: 44718500 1.70341 -30.76 -17.0752 -35.8429 28.7931 -19.5232 -14.5335 -20.8099 20.1298 TIMING: 44718500 CPU: 31868.2, 0.00891439/step Wall: 31868.2, 0.00891439/step, 13.0781 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44718500 1850.0876 10296.3441 6911.1377 78.4442 -67493.8640 -605.2454 0.0000 0.0000 22046.2347 -26916.8612 311.5465 -48963.0958 -26742.4421 311.5463 106.4281 114.0543 311813.1986 16.1313 16.8754 LDB: ============= START OF LOAD BALANCING ============== 31873.8 LDB: ============== END OF LOAD BALANCING =============== 31873.8 LDB: =============== DONE WITH MIGRATION ================ 31873.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31874.1 LDB: Largest compute 280 load 0.041623 is 13.8% of average load 0.301200 LDB: Average compute 0.011351 is 3.8% of average load 0.301200 LDB: TIME 31874.1 LOAD: AVG 0.3012 MAX 0.333361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31874.1 LOAD: AVG 0.3012 MAX 0.333361 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31874.1 LOAD: AVG 0.3012 MAX 0.318456 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31874.1 LDB: =============== DONE WITH MIGRATION ================ 31874.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44719000 381.232 -87.2845 -437.337 -87.2845 -627.423 250.953 -437.337 250.953 491.382 GPRESSURE: 44719000 354.028 73.6905 -239.247 103.281 -522.364 167.878 -409.307 273.314 486.6 PRESSAVG: 44719000 16.7446 54.94 2.12546 54.94 2.51101 18.8094 2.12546 18.8094 9.77239 GPRESSAVG: 44719000 15.9064 53.6985 3.41911 58.4174 3.18433 16.8666 -0.290374 20.9239 7.63231 TIMING: 44719000 CPU: 31872.7, 0.00897224/step Wall: 31872.7, 0.00897225/step, 13.1618 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44719000 1863.7002 10471.5594 6879.1077 86.0270 -67791.6493 -544.7152 0.0000 0.0000 22064.2624 -26971.7078 311.8012 -49035.9702 -26792.5842 312.2194 81.7305 106.0881 312368.6791 9.6760 8.9077 PRESSURE: 44719500 180.066 -209.324 107.353 -209.324 193.533 46.3881 107.353 46.3881 -206.091 GPRESSURE: 44719500 297.543 107.346 120.223 -318.86 152.89 129.093 37.3155 179.844 -229.044 PRESSAVG: 44719500 -26.9237 35.5247 -82.1986 35.5247 -22.2153 -22.5109 -82.1986 -22.5109 0.990539 GPRESSAVG: 44719500 -25.5031 35.8214 -82.246 35.7543 -23.8601 -21.049 -80.0862 -21.6912 0.856539 TIMING: 44719500 CPU: 31877.2, 0.0089313/step Wall: 31877.2, 0.0089313/step, 13.1005 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44719500 1892.0889 10324.8204 6838.6878 73.5026 -67833.6634 -633.9280 0.0000 0.0000 21925.4108 -27413.0807 309.8391 -49338.4915 -27246.7413 310.0127 55.8358 73.7961 310694.4088 -16.0495 -16.1689 WRITING COORDINATES TO DCD FILE AT STEP 44720000 WRITING COORDINATES TO RESTART FILE AT STEP 44720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44720000 -165.357 -152.709 193.45 -152.709 -122.259 133.087 193.45 133.087 -62.3076 GPRESSURE: 44720000 -142.906 -243.326 143.278 -49.8609 -7.06129 162.311 90.641 -59.966 -77.4202 PRESSAVG: 44720000 -59.478 2.95909 0.28158 2.95909 79.0375 3.57152 0.28158 3.57152 -6.77458 GPRESSAVG: 44720000 -59.7592 5.21853 0.968367 5.12962 79.2129 0.747483 3.39947 3.40528 -6.13144 TIMING: 44720000 CPU: 31881.7, 0.00902461/step Wall: 31881.7, 0.00902461/step, 13.2361 hours remaining, 3750.468750 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: 44720000 1877.9169 10349.1135 6853.5932 97.0115 -67981.0501 -622.6614 0.0000 0.0000 21790.3508 -27635.7255 307.9305 -49426.0763 -27467.8805 308.8306 -116.6415 -75.7958 310499.1990 4.2616 4.4408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44720000 PRESSURE: 44720500 441.882 10.5144 352.238 10.5144 306.921 18.3424 352.238 18.3424 348.856 GPRESSURE: 44720500 454.156 -105.412 378.826 -20.0916 285.259 20.9637 330.77 10.6428 381.223 PRESSAVG: 44720500 -28.0824 -3.84982 -18.7559 -3.84982 25.5126 0.966468 -18.7559 0.966468 4.31507 GPRESSAVG: 44720500 -27.4903 -3.12526 -17.5057 -5.26702 25.5278 0.197307 -19.8859 2.93557 4.63755 TIMING: 44720500 CPU: 31886.2, 0.0089658/step Wall: 31886.2, 0.0089658/step, 13.1486 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44720500 1871.0698 10161.6569 6871.5678 87.5977 -67971.5795 -539.7597 0.0000 0.0000 21782.2755 -27737.1716 307.8163 -49519.4470 -27559.9029 308.8675 365.8863 373.5458 310494.7964 0.5818 0.8917 LDB: ============= START OF LOAD BALANCING ============== 31888.1 LDB: ============== END OF LOAD BALANCING =============== 31888.1 LDB: =============== DONE WITH MIGRATION ================ 31888.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31888.5 LDB: Largest compute 280 load 0.040585 is 13.5% of average load 0.301050 LDB: Average compute 0.011365 is 3.8% of average load 0.301050 LDB: TIME 31888.5 LOAD: AVG 0.30105 MAX 0.332548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31888.5 LOAD: AVG 0.30105 MAX 0.332548 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31888.5 LOAD: AVG 0.30105 MAX 0.318074 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31888.5 LDB: =============== DONE WITH MIGRATION ================ 31888.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44721000 -282.666 145.787 256.768 145.787 -75.9781 -80.2351 256.768 -80.2351 -1017.2 GPRESSURE: 44721000 -383.661 -112.48 236.028 75.3954 -114.911 -103.904 391.459 -155.641 -834.311 PRESSAVG: 44721000 -97.1817 -54.5903 -12.0864 -54.5903 11.9638 -25.3005 -12.0864 -25.3005 37.4298 GPRESSAVG: 44721000 -98.5492 -55.8627 -10.3579 -54.3136 12.302 -24.5337 -14.3859 -27.3861 37.4135 TIMING: 44721000 CPU: 31890.6, 0.00890493/step Wall: 31890.6, 0.00890493/step, 13.0581 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44721000 1900.3021 10300.7867 6850.6696 78.6353 -67644.4939 -548.9735 0.0000 0.0000 21823.5849 -27239.4889 308.4001 -49063.0737 -27063.4776 308.9232 -458.6152 -444.2943 312444.9647 -15.9294 -16.2779 PRESSURE: 44721500 -176.558 -202.926 84.3288 -202.926 93.053 -385.153 84.3288 -385.153 385.683 GPRESSURE: 44721500 -163.581 -162.516 144.947 -271.478 127.798 -388.463 191.457 -267.439 392.05 PRESSAVG: 44721500 -96.0594 -26.0161 16.1769 -26.0161 43.0234 25.3777 16.1769 25.3777 -4.88351 GPRESSAVG: 44721500 -96.7521 -25.9953 14.7765 -24.8911 44.512 25.0763 16.197 25.4176 -4.33224 TIMING: 44721500 CPU: 31895.1, 0.00887162/step Wall: 31895.1, 0.00887162/step, 13.008 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44721500 1824.1921 10406.0754 6902.3642 80.6837 -67679.5631 -592.1748 0.0000 0.0000 21849.4898 -27208.9327 308.7662 -49058.4224 -27040.0428 309.3417 100.7258 118.7556 311950.6362 -19.3065 -18.8574 PRESSURE: 44722000 -152.642 -331.124 -88.2704 -331.124 -990.042 277.278 -88.2704 277.278 200.573 GPRESSURE: 44722000 -186.207 -288.726 -105.715 -469.374 -824.571 318.645 103.212 240.363 77.3929 PRESSAVG: 44722000 -23.8954 34.5167 17.7458 34.5167 32.9371 -27.426 17.7458 -27.426 0.0441129 GPRESSAVG: 44722000 -24.4416 33.7819 18.968 34.8498 32.004 -27.6517 17.9822 -24.9397 -0.0178758 TIMING: 44722000 CPU: 31899.5, 0.00891053/step Wall: 31899.5, 0.00891053/step, 13.0638 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44722000 1862.2923 10563.7146 6876.9532 81.9280 -67555.1808 -829.5746 0.0000 0.0000 21839.9395 -27159.9277 308.6312 -48999.8673 -26986.2682 309.9416 -314.0369 -311.1285 311919.1971 3.0286 2.5149 LDB: ============= START OF LOAD BALANCING ============== 31902.3 LDB: ============== END OF LOAD BALANCING =============== 31902.3 LDB: =============== DONE WITH MIGRATION ================ 31902.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31902.7 LDB: Largest compute 116 load 0.040488 is 13.5% of average load 0.299941 LDB: Average compute 0.011342 is 3.8% of average load 0.299941 LDB: TIME 31902.7 LOAD: AVG 0.299941 MAX 0.323935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31902.7 LOAD: AVG 0.299941 MAX 0.323935 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31902.7 LOAD: AVG 0.299941 MAX 0.316894 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31902.7 LDB: =============== DONE WITH MIGRATION ================ 31902.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44722500 175.336 48.7393 -8.84083 48.7393 -663.339 -122.817 -8.84083 -122.817 -831.166 GPRESSURE: 44722500 2.58027 207.334 75.3516 24.6078 -640.447 -129.141 62.148 -97.7159 -651.567 PRESSAVG: 44722500 -112.363 -20.007 -6.01569 -20.007 61.7036 17.9573 -6.01569 17.9573 0.186259 GPRESSAVG: 44722500 -112.831 -19.65 -5.65511 -21.3978 62.3295 16.8592 -3.67498 17.4159 -0.39911 TIMING: 44722500 CPU: 31904, 0.00886942/step Wall: 31904, 0.00886942/step, 13.0023 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44722500 1887.1872 10548.7344 6855.9497 92.4177 -67691.8936 -688.7311 0.0000 0.0000 21785.1164 -27211.2193 307.8565 -48996.3357 -27044.7082 310.5600 -439.7231 -429.8111 312250.7513 -16.8245 -16.9669 PRESSURE: 44723000 -600.329 204.098 32.3454 204.098 -152.921 -42.9065 32.3454 -42.9065 -13.2862 GPRESSURE: 44723000 -508.497 222.389 -68.6842 98.0234 -140.029 -75.8886 -39.0406 -114.065 -60.0226 PRESSAVG: 44723000 -29.0522 78.3864 -87.6732 78.3864 -11.3829 43.7677 -87.6732 43.7677 19.7248 GPRESSAVG: 44723000 -27.7628 77.6864 -87.7176 78.3389 -10.7272 42.8871 -89.265 43.359 20.2771 TIMING: 44723000 CPU: 31908.4, 0.00889492/step Wall: 31908.4, 0.00889492/step, 13.0385 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44723000 1899.2300 10352.3303 6880.0311 85.0326 -67228.9177 -889.2095 0.0000 0.0000 22053.9993 -26847.5038 311.6562 -48901.5031 -26673.6779 310.7624 -255.5123 -236.1827 312464.3761 -6.9034 -6.0710 PRESSURE: 44723500 -388.934 224.328 -28.0379 224.328 -243 -120.129 -28.0379 -120.129 -489.754 GPRESSURE: 44723500 -195.293 242.956 -157.442 197.239 -424.667 -215.117 -45.8094 74.0873 -467.601 PRESSAVG: 44723500 38.4058 63.4651 33.974 63.4651 -17.9616 38.326 33.974 38.326 4.49379 GPRESSAVG: 44723500 37.896 62.5779 35.4187 63.927 -17.485 39.4945 33.8947 39.7942 4.562 TIMING: 44723500 CPU: 31912.8, 0.00888649/step Wall: 31912.8, 0.00888649/step, 13.0249 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44723500 1827.7795 10355.8652 6892.9488 79.3381 -67374.9890 -705.6284 0.0000 0.0000 21982.5388 -26942.1470 310.6464 -48924.6858 -26770.0884 311.3534 -373.8960 -362.5203 312769.6906 8.3126 8.3243 LDB: ============= START OF LOAD BALANCING ============== 31916.6 LDB: ============== END OF LOAD BALANCING =============== 31916.6 LDB: =============== DONE WITH MIGRATION ================ 31916.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31916.9 LDB: Largest compute 280 load 0.040296 is 13.4% of average load 0.300829 LDB: Average compute 0.011328 is 3.8% of average load 0.300829 LDB: TIME 31916.9 LOAD: AVG 0.300829 MAX 0.327468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31916.9 LOAD: AVG 0.300829 MAX 0.327468 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31916.9 LOAD: AVG 0.300829 MAX 0.317971 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31916.9 LDB: =============== DONE WITH MIGRATION ================ 31916.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44724000 -62.2697 -305.574 254.947 -305.574 -81.394 -515.075 254.947 -515.075 -284.942 GPRESSURE: 44724000 -58.3951 20.7685 342.754 -242.367 -240.5 -528.552 239.638 -222.391 -71.3093 PRESSAVG: 44724000 -14.8783 22.9443 -18.5584 22.9443 -22.6757 15.84 -18.5584 15.84 28.1325 GPRESSAVG: 44724000 -15.4008 23.3344 -19.0727 23.9154 -23.0589 18.3128 -17.4297 14.0845 27.4773 TIMING: 44724000 CPU: 31917.3, 0.00888821/step Wall: 31917.3, 0.00888821/step, 13.0262 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44724000 1883.4713 10276.2315 6859.6261 80.1733 -67370.2037 -695.7132 0.0000 0.0000 21975.4958 -26990.9190 310.5468 -48966.4148 -26821.3742 310.6785 -142.8686 -123.4016 311669.2030 -3.1405 -3.6608 PRESSURE: 44724500 511.915 192.625 51.919 192.625 -177.95 -11.9636 51.919 -11.9636 11.7407 GPRESSURE: 44724500 510.235 188.1 -24.2668 306.33 -73.7317 16.8083 54.0427 -28.8676 -42.568 PRESSAVG: 44724500 -12.9348 44.2185 6.25546 44.2185 12.6362 -41.8416 6.25546 -41.8416 -28.3217 GPRESSAVG: 44724500 -14.0499 43.8352 5.67635 45.4154 13.7833 -42.0797 6.28324 -43.1912 -28.6 TIMING: 44724500 CPU: 31921.7, 0.00891979/step Wall: 31921.7, 0.00891979/step, 13.0712 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44724500 1880.5852 10464.4416 6878.5168 80.2860 -67738.8676 -370.9900 0.0000 0.0000 22072.6568 -26733.3713 311.9199 -48806.0281 -26562.1691 311.6539 115.2353 131.3117 312624.9572 -9.5401 -9.6222 WRITING COORDINATES TO DCD FILE AT STEP 44725000 WRITING COORDINATES TO RESTART FILE AT STEP 44725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44725000 -153.909 -200.754 339.747 -200.754 -77.7252 -151.484 339.747 -151.484 -798.647 GPRESSURE: 44725000 -228.819 -236.229 225.572 -169.517 -48.1809 -191.983 407.887 -148.582 -740.852 PRESSAVG: 44725000 28.5245 56.3314 38.1758 56.3314 -18.1602 -28.8018 38.1758 -28.8018 -28.0337 GPRESSAVG: 44725000 28.0368 52.856 38.902 56.8012 -18.5492 -27.8636 39.0208 -28.1851 -29.305 TIMING: 44725000 CPU: 31926.2, 0.00887869/step Wall: 31926.2, 0.0088787/step, 13.0098 hours remaining, 3750.468750 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: 44725000 1974.3538 10367.2741 6838.6785 90.3998 -67460.4484 -734.1576 0.0000 0.0000 22153.1337 -26770.7661 313.0571 -48923.8998 -26586.7566 312.2798 -343.4270 -339.2841 313522.7755 -5.8898 -6.6058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44725000 LDB: ============= START OF LOAD BALANCING ============== 31930.8 LDB: ============== END OF LOAD BALANCING =============== 31930.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31930.8 LDB: ============= START OF LOAD BALANCING ============== 31931.1 LDB: Largest compute 116 load 0.037911 is 12.7% of average load 0.299307 LDB: Average compute 0.011295 is 3.8% of average load 0.299307 LDB: TIME 31931.1 LOAD: AVG 0.299307 MAX 0.338291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31931.1 LOAD: AVG 0.299307 MAX 0.338291 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31931.1 LOAD: AVG 0.299307 MAX 0.317025 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31931.1 LDB: =============== DONE WITH MIGRATION ================ 31931.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44725500 90.9174 -303.634 -18.904 -303.634 197.319 91.9798 -18.904 91.9798 -305.78 GPRESSURE: 44725500 30.8291 -228.404 320.506 -167.439 307.824 -72.4137 -319.147 24.1607 -316.896 PRESSAVG: 44725500 -52.042 37.549 -59.7923 37.549 71.1798 -87.8759 -59.7923 -87.8759 -13.0272 GPRESSAVG: 44725500 -53.9351 40.666 -59.2192 35.3735 71.8846 -90.3344 -59.8105 -85.8863 -13.2846 TIMING: 44725500 CPU: 31930.6, 0.00886935/step Wall: 31930.6, 0.00886935/step, 12.9948 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44725500 1845.5099 10251.5699 6817.6429 76.3192 -67511.7425 -705.8384 0.0000 0.0000 22172.7568 -27053.7821 313.3344 -49226.5390 -26877.0729 311.6523 -5.8478 7.2525 313356.3007 2.0368 1.5550 PRESSURE: 44726000 -298.361 -229.218 -280.088 -229.218 118.207 -174.902 -280.088 -174.902 -152.647 GPRESSURE: 44726000 -222.171 -344.349 -275.065 -247.022 -18.1697 -321.939 -255.812 -99.812 -65.0834 PRESSAVG: 44726000 -7.05242 44.0735 63.92 44.0735 33.7277 -0.230894 63.92 -0.230894 -21.5424 GPRESSAVG: 44726000 -6.93477 42.9207 62.5925 44.5965 33.3265 0.901689 63.2943 -0.963405 -21.9806 TIMING: 44726000 CPU: 31935, 0.00884177/step Wall: 31935, 0.00884177/step, 12.9532 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44726000 1885.3442 10432.7240 6877.3864 77.9911 -67696.0798 -593.6397 0.0000 0.0000 21954.5307 -27061.7431 310.2506 -49016.2738 -26897.1726 310.8450 -110.9336 -101.8081 311977.5798 1.7110 1.4704 PRESSURE: 44726500 625.858 -75.8755 305.198 -75.8755 170.125 -173.856 305.198 -173.856 38.1006 GPRESSURE: 44726500 766.576 98.7114 339.809 -203.309 61.696 -180.614 261.458 -112.924 135.822 PRESSAVG: 44726500 -7.67897 -9.33361 -27.741 -9.33361 -0.41148 -15.611 -27.741 -15.611 10.1927 GPRESSAVG: 44726500 -7.45786 -9.31079 -28.0884 -9.66118 1.16687 -16.0721 -25.3093 -14.0461 11.0194 TIMING: 44726500 CPU: 31939.5, 0.00883381/step Wall: 31939.5, 0.00883381/step, 12.9403 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44726500 1853.8776 10299.7961 6866.4099 90.8939 -67524.6022 -729.3123 0.0000 0.0000 22000.6642 -27142.2728 310.9025 -49142.9370 -26970.2696 310.9907 278.0279 321.3645 310995.7861 0.7007 1.5761 LDB: ============= START OF LOAD BALANCING ============== 31945 LDB: ============== END OF LOAD BALANCING =============== 31945 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31945 LDB: ============= START OF LOAD BALANCING ============== 31945.3 LDB: Largest compute 280 load 0.040960 is 13.6% of average load 0.301970 LDB: Average compute 0.011379 is 3.8% of average load 0.301970 LDB: TIME 31945.3 LOAD: AVG 0.30197 MAX 0.325019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31945.3 LOAD: AVG 0.30197 MAX 0.325019 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31945.3 LOAD: AVG 0.30197 MAX 0.320003 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31945.3 LDB: =============== DONE WITH MIGRATION ================ 31945.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44727000 287.8 -96.0946 143.725 -96.0946 -264.303 29.726 143.725 29.726 -172.62 GPRESSURE: 44727000 163.956 -149.404 176.87 -83.048 -189.91 90.2554 46.4001 2.15839 -26.0876 PRESSAVG: 44727000 4.17412 -12.9339 -1.1929 -12.9339 -14.1214 -86.1917 -1.1929 -86.1917 -5.74675 GPRESSAVG: 44727000 4.96889 -12.3155 -0.616084 -10.5713 -13.9335 -86.0016 -3.66128 -85.5305 -6.22002 TIMING: 44727000 CPU: 31943.9, 0.00895464/step Wall: 31943.9, 0.00895464/step, 13.1161 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44727000 1844.8133 10256.3824 6868.9825 74.0889 -67554.5031 -691.1820 0.0000 0.0000 21961.1059 -27240.3121 310.3435 -49201.4180 -27064.8228 310.1794 -49.7076 -17.3472 311222.5078 -5.2313 -5.0615 PRESSURE: 44727500 -389.585 244.078 128.247 244.078 -474.211 -107.689 128.247 -107.689 -347.396 GPRESSURE: 44727500 -229.839 169.31 141.216 287.066 -487.738 -124.295 102.526 62.5766 -424.605 PRESSAVG: 44727500 35.661 -53.8058 29.4915 -53.8058 6.50969 28.4398 29.4915 28.4398 -7.91813 GPRESSAVG: 44727500 34.1409 -53.3041 30.0859 -52.8577 5.48688 29.8095 30.6023 27.5032 -7.56167 TIMING: 44727500 CPU: 31948.4, 0.00884348/step Wall: 31948.4, 0.00884348/step, 12.952 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44727500 1942.1073 10405.0464 6880.8110 71.2296 -67690.3956 -628.7375 0.0000 0.0000 21855.7842 -27164.1546 308.8551 -49019.9388 -26989.6182 309.9945 -403.7309 -380.7276 311990.5637 11.4175 10.6887 PRESSURE: 44728000 -308.907 -140.574 94.4615 -140.574 -735.444 210.626 94.4615 210.626 -258.677 GPRESSURE: 44728000 -336.033 -159.945 16.2037 -131.215 -594.071 156.035 107.716 -8.02709 -290.148 PRESSAVG: 44728000 -82.2176 21.5092 14.5507 21.5092 80.5207 -49.6137 14.5507 -49.6137 -28.8681 GPRESSAVG: 44728000 -81.5352 22.4752 13.7251 20.9408 82.2484 -51.1985 13.3962 -46.4921 -29.2289 TIMING: 44728000 CPU: 31952.8, 0.00888837/step Wall: 31952.8, 0.00888837/step, 13.0165 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44728000 1880.0436 10469.0281 6815.3411 80.3082 -67709.9503 -585.5669 0.0000 0.0000 21940.0351 -27110.7611 310.0457 -49050.7962 -26943.9638 310.8103 -434.3428 -406.7504 311629.4293 -10.1883 -9.5052 PRESSURE: 44728500 -485.074 63.6301 -434.819 63.6301 -763.745 321.751 -434.819 321.751 451.681 GPRESSURE: 44728500 -404.047 156.86 -430.666 108.697 -696.581 382.454 -335.969 -8.76507 318.465 PRESSAVG: 44728500 23.0004 -26.8475 91.3529 -26.8475 -6.86447 -15.4527 91.3529 -15.4527 38.6862 GPRESSAVG: 44728500 23.7237 -25.3095 90.8507 -27.4372 -6.7981 -13.0212 89.652 -16.4123 38.1537 TIMING: 44728500 CPU: 31957.2, 0.00885172/step Wall: 31957.2, 0.00885172/step, 12.9616 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44728500 1891.9312 10275.3267 6884.3703 80.7544 -67669.3477 -520.1995 0.0000 0.0000 21924.1143 -27133.0503 309.8207 -49057.1646 -26954.8440 310.8391 -265.7128 -260.7209 311884.1097 18.2740 18.3598 LDB: ============= START OF LOAD BALANCING ============== 31959.2 LDB: ============== END OF LOAD BALANCING =============== 31959.2 LDB: =============== DONE WITH MIGRATION ================ 31959.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31959.5 LDB: Largest compute 116 load 0.037003 is 12.3% of average load 0.301101 LDB: Average compute 0.011364 is 3.8% of average load 0.301101 LDB: TIME 31959.5 LOAD: AVG 0.301101 MAX 0.321764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31959.5 LOAD: AVG 0.301101 MAX 0.321764 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31959.5 LOAD: AVG 0.301101 MAX 0.318824 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31959.5 LDB: =============== DONE WITH MIGRATION ================ 31959.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44729000 219.652 204.31 -475.445 204.31 -23.0538 -135.031 -475.445 -135.031 -398.421 GPRESSURE: 44729000 147.65 -24.5753 -365.653 389.843 3.0858 -101.902 -338.362 -40.98 -291.326 PRESSAVG: 44729000 -68.059 1.22738 -22.4654 1.22738 23.7633 44.8199 -22.4654 44.8199 -21.0484 GPRESSAVG: 44729000 -67.4617 0.374106 -21.3227 4.61029 25.8388 44.7939 -23.0294 43.537 -20.548 TIMING: 44729000 CPU: 31961.7, 0.00887231/step Wall: 31961.7, 0.00887231/step, 12.9905 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44729000 1829.0864 10226.5332 6907.5928 82.4466 -68098.8309 -436.2257 0.0000 0.0000 22014.1655 -27475.2322 311.0933 -49489.3978 -27296.6252 310.5121 -67.2742 -46.8636 312609.0715 -21.7814 -20.7236 PRESSURE: 44729500 95.9099 -22.688 -198.003 -22.688 -193.012 -102.18 -198.003 -102.18 -252.159 GPRESSURE: 44729500 120.451 74.0015 65.9351 -39.7707 -129.557 -82.1716 -273.192 48.8201 -257.522 PRESSAVG: 44729500 -23.0219 50.6437 -16.385 50.6437 14.6723 -10.9611 -16.385 -10.9611 12.078 GPRESSAVG: 44729500 -22.673 51.8565 -14.3573 50.0813 13.4651 -10.987 -19.625 -9.82817 13.5947 TIMING: 44729500 CPU: 31966.1, 0.00886489/step Wall: 31966.1, 0.00886489/step, 12.9784 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44729500 1846.9834 10195.9205 6859.8453 74.3752 -67942.7946 -666.5821 0.0000 0.0000 21851.9140 -27780.3383 308.8004 -49632.2523 -27600.2929 308.1909 -116.4204 -88.8762 311148.6022 1.2428 1.4623 PRESSURE: 44730000 -421.018 68.3087 -424.174 68.3087 -739.998 306.112 -424.174 306.112 -600.967 GPRESSURE: 44730000 -374.3 111.54 -484.663 85.5463 -896.894 143.746 -441.199 445.185 -449.234 PRESSAVG: 44730000 -54.2356 41.1628 6.77907 41.1628 40.2423 -34.4098 6.77907 -34.4098 27.3158 GPRESSAVG: 44730000 -52.5806 42.5146 6.89858 40.6228 39.1078 -34.9054 6.69512 -33.2809 26.1035 TIMING: 44730000 CPU: 31970.5, 0.00889666/step Wall: 31970.5, 0.00889666/step, 13.0237 hours remaining, 3750.468750 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: 44730000 1867.9736 10338.2868 6859.6963 88.2146 -67894.9897 -656.0736 0.0000 0.0000 21627.3389 -27769.5531 305.6268 -49396.8920 -27596.0791 307.6827 -587.3274 -573.4764 312174.2292 4.4408 4.2102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44730000 WRITING COORDINATES TO DCD FILE AT STEP 44730000 WRITING COORDINATES TO RESTART FILE AT STEP 44730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44730000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 31973.4 LDB: ============== END OF LOAD BALANCING =============== 31973.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 31973.4 LDB: ============= START OF LOAD BALANCING ============== 31973.8 LDB: Largest compute 280 load 0.038634 is 12.9% of average load 0.300548 LDB: Average compute 0.011333 is 3.8% of average load 0.300548 LDB: TIME 31973.8 LOAD: AVG 0.300548 MAX 0.328575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31973.8 LOAD: AVG 0.300548 MAX 0.328575 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31973.8 LOAD: AVG 0.300548 MAX 0.318121 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31973.8 LDB: =============== DONE WITH MIGRATION ================ 31973.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44730500 -142.076 -207.066 -134.467 -207.066 27.6098 -16.5061 -134.467 -16.5061 3.44137 GPRESSURE: 44730500 -149.63 48.6023 -129.11 -125.261 -49.6657 38.895 -70.4026 70.9813 125.036 PRESSAVG: 44730500 -54.6603 73.6022 -15.7961 73.6022 4.95933 31.5514 -15.7961 31.5514 -35.0574 GPRESSAVG: 44730500 -56.0441 73.3718 -16.0305 74.1553 4.42234 32.7948 -14.9632 29.1764 -34.9376 TIMING: 44730500 CPU: 31975, 0.0089444/step Wall: 31975, 0.0089444/step, 13.0924 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44730500 1831.7025 10391.5610 6839.3658 89.5545 -67822.2468 -541.1163 0.0000 0.0000 21787.7304 -27423.4489 307.8934 -49211.1793 -27256.1328 307.6267 -37.0082 -24.7531 311665.0588 -28.2528 -28.8531 PRESSURE: 44731000 -7.99733 -14.8051 284.178 -14.8051 -280.062 -366.328 284.178 -366.328 313.277 GPRESSURE: 44731000 26.5204 62.1583 268.086 -169.765 -143.224 -456.593 423.954 -484.187 244.375 PRESSAVG: 44731000 -21.7415 35.5217 29.3217 35.5217 66.562 -80.7079 29.3217 -80.7079 -28.4577 GPRESSAVG: 44731000 -21.464 38.4005 28.7876 37.0957 66.2662 -80.0542 28.9206 -81.7333 -27.5361 TIMING: 44731000 CPU: 31979.5, 0.0089082/step Wall: 31979.5, 0.0089082/step, 13.0381 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44731000 1840.8973 10224.0079 6871.2772 97.3756 -67928.3732 -471.0313 0.0000 0.0000 21705.0666 -27660.7799 306.7253 -49365.8465 -27480.8764 308.2428 8.4058 42.5569 311519.6090 5.4543 5.7554 PRESSURE: 44731500 337.564 123.219 22.7514 123.219 -4.96773 102.393 22.7514 102.393 -285.113 GPRESSURE: 44731500 224.343 127.004 65.6139 134.056 -16.2026 247.585 24.6701 109.317 -115.801 PRESSAVG: 44731500 -23.4492 54.6981 56.1968 54.6981 20.6078 -60.5855 56.1968 -60.5855 -4.83934 GPRESSAVG: 44731500 -23.7727 52.872 57.3492 54.8804 22.263 -60.8646 53.4364 -60.0282 -6.18742 TIMING: 44731500 CPU: 31983.9, 0.00888584/step Wall: 31983.9, 0.00888584/step, 13.0042 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44731500 1839.1180 10381.0072 6866.8521 87.0397 -67797.8315 -486.2318 0.0000 0.0000 21711.4163 -27398.6300 306.8150 -49110.0463 -27233.8907 307.3521 15.8278 30.7800 312861.8956 -2.5602 -2.5657 LDB: ============= START OF LOAD BALANCING ============== 31987.6 LDB: ============== END OF LOAD BALANCING =============== 31987.6 LDB: =============== DONE WITH MIGRATION ================ 31987.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 31988 LDB: Largest compute 280 load 0.044338 is 14.8% of average load 0.299624 LDB: Average compute 0.011318 is 3.8% of average load 0.299624 LDB: TIME 31988 LOAD: AVG 0.299624 MAX 0.322245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 31988 LOAD: AVG 0.299624 MAX 0.322245 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 31988 LOAD: AVG 0.299624 MAX 0.317435 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 31988 LDB: =============== DONE WITH MIGRATION ================ 31988 Info: useSync: 1 useProxySync: 0 PRESSURE: 44732000 177.046 -171.906 -342.908 -171.906 531.744 -199.533 -342.908 -199.533 153.216 GPRESSURE: 44732000 291.998 -317.23 -369.764 10.5029 514.788 -269.859 -322.497 -491.447 95.3722 PRESSAVG: 44732000 15.9149 11.3931 68.5707 11.3931 -15.9347 -80.5503 68.5707 -80.5503 -9.57821 GPRESSAVG: 44732000 16.5857 12.227 68.9103 11.7742 -17.0863 -81.4348 69.1527 -81.5351 -11.0133 TIMING: 44732000 CPU: 31988.4, 0.00891786/step Wall: 31988.4, 0.00891786/step, 13.0498 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44732000 1848.6267 10361.4184 6878.5971 90.1089 -67988.7625 -498.6699 0.0000 0.0000 21893.1627 -27415.5185 309.3833 -49308.6812 -27242.8019 308.2734 287.3352 300.7196 310850.5757 -3.1994 -3.8380 PRESSURE: 44732500 -201.673 60.2802 50.38 60.2802 15.5392 -55.0266 50.38 -55.0266 -166.941 GPRESSURE: 44732500 -37.2535 1.34819 69.2291 -23.6573 -96.7862 39.1465 135.561 -232.136 -209.875 PRESSAVG: 44732500 -35.7127 3.1835 67.1389 3.1835 55.0305 -30.2689 67.1389 -30.2689 -4.17971 GPRESSAVG: 44732500 -36.1635 2.62149 66.1521 3.90672 57.0044 -30.3496 66.0915 -27.5786 -4.98716 TIMING: 44732500 CPU: 31992.8, 0.00889399/step Wall: 31992.8, 0.00889399/step, 13.0136 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44732500 1909.3379 10309.4639 6894.9224 85.5967 -67797.6415 -560.3381 0.0000 0.0000 21814.8672 -27343.7915 308.2769 -49158.6587 -27167.7883 309.6769 -117.6916 -114.6382 312288.5671 5.0460 5.2846 PRESSURE: 44733000 126.222 6.33531 -167.567 6.33531 161.052 -13.8098 -167.567 -13.8098 336.3 GPRESSURE: 44733000 29.9632 -77.4153 -39.5693 79.0909 133.984 -113.04 -59.9767 -194.38 458.215 PRESSAVG: 44733000 -39.2346 31.7314 51.5262 31.7314 2.7189 -4.5135 51.5262 -4.5135 29.0034 GPRESSAVG: 44733000 -40.3942 31.1698 52.0149 32.5854 3.31797 -5.10567 52.7072 -3.39695 28.5855 TIMING: 44733000 CPU: 31997.3, 0.00890522/step Wall: 31997.3, 0.00890522/step, 13.0288 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44733000 1845.2477 10350.2663 6839.1069 78.2624 -67880.7966 -518.2727 0.0000 0.0000 21884.5199 -27401.6661 309.2612 -49286.1860 -27233.4569 309.3743 207.8581 207.3876 313899.7570 -2.5041 -2.8303 LDB: ============= START OF LOAD BALANCING ============== 32001.9 LDB: ============== END OF LOAD BALANCING =============== 32001.9 LDB: =============== DONE WITH MIGRATION ================ 32001.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32002.3 LDB: Largest compute 280 load 0.040926 is 13.6% of average load 0.300826 LDB: Average compute 0.011319 is 3.8% of average load 0.300826 LDB: TIME 32002.3 LOAD: AVG 0.300826 MAX 0.327869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32002.3 LOAD: AVG 0.300826 MAX 0.327869 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32002.3 LOAD: AVG 0.300826 MAX 0.318618 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32002.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32002.3 PRESSURE: 44733500 -386.955 -85.6577 -529.358 -85.6577 -291.051 -20.8055 -529.358 -20.8055 156.716 GPRESSURE: 44733500 -326.313 -18.2218 -419.895 -120.847 -223.572 55.9925 -187.97 52.6499 139.615 PRESSAVG: 44733500 35.0514 2.03833 31.8006 2.03833 -2.28079 -17.7535 31.8006 -17.7535 36.0145 GPRESSAVG: 44733500 36.5019 1.65448 32.6305 1.89361 -0.403473 -15.3349 30.2298 -17.5757 35.3314 TIMING: 44733500 CPU: 32001.8, 0.00897561/step Wall: 32001.8, 0.00897562/step, 13.1306 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44733500 1852.7969 10316.8165 6857.0660 79.8927 -67943.5446 -360.8603 0.0000 0.0000 21771.9362 -27425.8966 307.6702 -49197.8328 -27255.1578 310.3788 -173.7636 -136.7570 312839.4989 22.9284 23.8100 PRESSURE: 44734000 -68.4752 105.757 -17.1158 105.757 -74.9184 -289.673 -17.1158 -289.673 -526.905 GPRESSURE: 44734000 -116.487 8.21473 4.96201 200.952 6.89981 -48.5734 115.376 -368.522 -470.016 PRESSAVG: 44734000 -48.8449 85.4571 51.1333 85.4571 44.3425 55.9332 51.1333 55.9332 1.13605 GPRESSAVG: 44734000 -51.1345 84.8854 49.8358 85.1543 44.1267 54.9653 51.7281 57.1144 2.33022 TIMING: 44734000 CPU: 32006.2, 0.008913/step Wall: 32006.2, 0.00891299/step, 13.0377 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44734000 1894.0873 10255.9512 6859.8291 77.6241 -67584.3776 -629.7430 0.0000 0.0000 22028.4407 -27098.1881 311.2950 -49126.6288 -26923.8308 310.0000 -223.4327 -193.2013 311799.2328 -1.1221 -1.5592 PRESSURE: 44734500 285.295 387.654 82.8031 387.654 -243.875 -136.34 82.8031 -136.34 -382.329 GPRESSURE: 44734500 301.33 179.413 303.017 348.385 -280.918 -88.6246 -101.925 -138.27 -317.661 PRESSAVG: 44734500 -68.8565 17.4245 -6.04225 17.4245 27.2994 4.27928 -6.04225 4.27928 -24.3598 GPRESSAVG: 44734500 -70.4187 17.7711 -4.68479 17.5483 28.3596 2.74743 -7.83246 5.03867 -25.1527 TIMING: 44734500 CPU: 32010.7, 0.00889931/step Wall: 32010.7, 0.00889931/step, 13.0165 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44734500 1822.6547 10421.2017 6926.9871 88.0821 -67712.7534 -737.5626 0.0000 0.0000 21963.2073 -27228.1830 310.3732 -49191.3903 -27062.3316 309.7029 -113.6364 -99.0828 312014.3378 -21.9723 -22.4039 LDB: ============= START OF LOAD BALANCING ============== 32016.2 LDB: ============== END OF LOAD BALANCING =============== 32016.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32016.2 LDB: ============= START OF LOAD BALANCING ============== 32016.5 LDB: Largest compute 280 load 0.040528 is 13.5% of average load 0.300261 LDB: Average compute 0.011365 is 3.8% of average load 0.300261 LDB: TIME 32016.5 LOAD: AVG 0.300261 MAX 0.328813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32016.5 LOAD: AVG 0.300261 MAX 0.328813 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32016.6 LOAD: AVG 0.300261 MAX 0.318232 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32016.6 LDB: =============== DONE WITH MIGRATION ================ 32016.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44735000 -157.568 42.29 -24.8612 42.29 104.626 178.794 -24.8612 178.794 -3.90726 GPRESSURE: 44735000 -149.372 104.796 -105.805 37.8382 167.334 218.879 -107.987 105.711 30.9886 PRESSAVG: 44735000 41.7978 12.4817 -23.411 12.4817 -36.7571 11.6209 -23.411 11.6209 19.5475 GPRESSAVG: 44735000 42.0673 13.4794 -23.984 12.6562 -35.4366 9.42825 -24.6202 12.3776 20.6341 TIMING: 44735000 CPU: 32015.2, 0.00897689/step Wall: 32015.2, 0.00897689/step, 13.1287 hours remaining, 3750.468750 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: 44735000 1892.6037 10360.0885 6810.8196 76.2107 -67583.9656 -684.1749 0.0000 0.0000 22030.9518 -27097.4661 311.3305 -49128.4179 -26924.1764 311.2379 -18.9499 16.3167 311375.2964 8.1961 9.0883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44735000 WRITING COORDINATES TO DCD FILE AT STEP 44735000 WRITING COORDINATES TO RESTART FILE AT STEP 44735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44735500 -369.334 124.327 327.946 124.327 218.666 103.098 327.946 103.098 312.313 GPRESSURE: 44735500 -163.038 101.543 366.849 54.4007 64.9332 59.7373 284.073 205.837 329.73 PRESSAVG: 44735500 -36.0101 -33.913 54.0574 -33.913 -26.8834 -67.8071 54.0574 -67.8071 1.77061 GPRESSAVG: 44735500 -35.1154 -36.6369 52.4136 -34.5992 -27.3527 -66.1571 55.6828 -68.527 0.274186 TIMING: 44735500 CPU: 32019.6, 0.0089379/step Wall: 32019.6, 0.0089379/step, 13.0704 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44735500 1843.9304 10227.4560 6861.2276 87.9149 -67374.1062 -844.2956 0.0000 0.0000 21945.3886 -27252.4842 310.1214 -49197.8729 -27088.3241 310.9557 53.8816 77.2086 310923.5656 -20.3743 -20.7313 PRESSURE: 44736000 -49.7735 223.333 67.5737 223.333 115.504 79.609 67.5737 79.609 -330.762 GPRESSURE: 44736000 -166.516 127.646 0.0814892 169.142 321.41 38.0415 162.406 101.931 -243.434 PRESSAVG: 44736000 38.9076 62.7821 29.1865 62.7821 -18.2061 4.18824 29.1865 4.18824 -7.83454 GPRESSAVG: 44736000 39.2789 62.1661 30.557 62.0215 -18.2805 4.47977 29.233 3.34745 -6.97554 TIMING: 44736000 CPU: 32024.1, 0.00897102/step Wall: 32024.1, 0.00897102/step, 13.1176 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44736000 1845.8045 10342.1445 6861.7983 71.8155 -67608.9125 -744.3504 0.0000 0.0000 22069.9202 -27161.7798 311.8812 -49231.7001 -26978.3725 311.3283 -88.3437 -29.5136 311300.4013 4.2890 4.6743 PRESSURE: 44736500 239.006 -235.64 36.5314 -235.64 377.136 -201.824 36.5314 -201.824 255.354 GPRESSURE: 44736500 200.596 -243.496 -28.2404 -124.329 387.852 -260.654 104.85 -18.2425 348.192 PRESSAVG: 44736500 -33.7344 22.3835 -4.23137 22.3835 89.987 -54.0444 -4.23137 -54.0444 23.4285 GPRESSAVG: 44736500 -34.5323 22.1984 -3.01993 21.5461 88.7856 -55.9607 -3.26868 -55.2613 24.5284 TIMING: 44736500 CPU: 32028.6, 0.00891686/step Wall: 32028.6, 0.00891686/step, 13.0372 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44736500 1858.6192 10377.5044 6817.7355 96.2905 -67728.8629 -661.1038 0.0000 0.0000 22007.1407 -27232.6764 310.9940 -49239.8171 -27072.0254 310.3079 290.4986 312.2136 311262.5710 26.5604 26.2606 LDB: ============= START OF LOAD BALANCING ============== 32030.5 LDB: ============== END OF LOAD BALANCING =============== 32030.5 LDB: =============== DONE WITH MIGRATION ================ 32030.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32030.9 LDB: Largest compute 90 load 0.037961 is 12.6% of average load 0.301481 LDB: Average compute 0.011359 is 3.8% of average load 0.301481 LDB: TIME 32030.9 LOAD: AVG 0.301481 MAX 0.324749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32030.9 LOAD: AVG 0.301481 MAX 0.324749 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32030.9 LOAD: AVG 0.301481 MAX 0.318586 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32030.9 LDB: =============== DONE WITH MIGRATION ================ 32030.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44737000 -14.2927 324.407 -205.191 324.407 443.8 -103.752 -205.191 -103.752 -140.319 GPRESSURE: 44737000 -57.7665 323.125 -40.0375 304.944 523.542 155.272 -183.934 -171.409 -62.3691 PRESSAVG: 44737000 -6.77146 53.1387 10.9712 53.1387 27.7119 20.8149 10.9712 20.8149 36.9327 GPRESSAVG: 44737000 -5.77418 52.0289 10.9995 53.0495 27.3748 21.3859 9.47516 21.4812 36.6468 TIMING: 44737000 CPU: 32033, 0.00891998/step Wall: 32033, 0.00891998/step, 13.0405 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44737000 1860.6578 10341.0357 6899.5974 83.1960 -67760.0784 -558.4060 0.0000 0.0000 21942.2869 -27191.7107 310.0775 -49133.9976 -27019.3766 309.4238 96.3961 134.4687 311099.5221 19.2910 19.4158 PRESSURE: 44737500 -170.454 -83.4939 -111.478 -83.4939 414.94 101.32 -111.478 101.32 -177.186 GPRESSURE: 44737500 -159.886 -27.1848 -213.423 -37.4903 351.805 196.647 -349.216 221.157 -94.3477 PRESSAVG: 44737500 -32.8462 5.18676 2.22056 5.18676 4.77726 0.221132 2.22056 0.221132 6.72337 GPRESSAVG: 44737500 -32.5922 6.53094 0.660765 6.3719 3.2905 -0.218837 0.398077 1.74073 8.65102 TIMING: 44737500 CPU: 32037.5, 0.00892875/step Wall: 32037.5, 0.00892875/step, 13.0521 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44737500 1833.8328 10389.9353 6845.4447 86.9990 -67438.9218 -807.8296 0.0000 0.0000 21881.2533 -27209.2863 309.2150 -49090.5396 -27030.2014 310.6494 22.4331 32.5239 310879.8569 -7.1152 -6.8836 PRESSURE: 44738000 109.267 -21.5087 -53.7417 -21.5087 -390.945 126.511 -53.7417 126.511 251.181 GPRESSURE: 44738000 44.9547 -82.4764 18.6773 -255.704 -344.414 194.114 -114.238 58.1955 295.335 PRESSAVG: 44738000 -43.2851 51.2078 125.608 51.2078 -13.7788 28.2113 125.608 28.2113 8.2814 GPRESSAVG: 44738000 -43.1204 52.4181 126.684 50.6803 -14.696 27.819 126.626 27.2136 7.11101 TIMING: 44738000 CPU: 32042, 0.00893651/step Wall: 32042, 0.00893651/step, 13.0622 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44738000 1887.1147 10382.1338 6884.3464 93.5914 -67686.9058 -702.4946 0.0000 0.0000 22045.8422 -27096.3719 311.5409 -49142.2141 -26924.5119 310.1065 -10.1657 -1.3748 311499.3115 -16.2608 -16.9018 LDB: ============= START OF LOAD BALANCING ============== 32044.8 LDB: ============== END OF LOAD BALANCING =============== 32044.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32044.8 LDB: ============= START OF LOAD BALANCING ============== 32045.2 LDB: Largest compute 116 load 0.039001 is 12.9% of average load 0.301310 LDB: Average compute 0.011346 is 3.8% of average load 0.301310 LDB: TIME 32045.2 LOAD: AVG 0.30131 MAX 0.327735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32045.2 LOAD: AVG 0.30131 MAX 0.327735 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32045.2 LOAD: AVG 0.30131 MAX 0.317859 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32045.2 LDB: =============== DONE WITH MIGRATION ================ 32045.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44738500 -754.384 -199.555 106.102 -199.555 97.41 80.6752 106.102 80.6752 485.45 GPRESSURE: 44738500 -654.65 -251.356 90.0836 25.5016 116.937 42.5168 -138.282 141.364 404.674 PRESSAVG: 44738500 -2.3221 24.805 -10.264 24.805 29.6443 -71.066 -10.264 -71.066 -30.1083 GPRESSAVG: 44738500 -4.3193 23.7455 -10.4994 23.3642 29.614 -70.4431 -8.84074 -73.6301 -28.3261 TIMING: 44738500 CPU: 32046.4, 0.00894418/step Wall: 32046.4, 0.00894418/step, 13.0722 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44738500 1852.2884 10391.3217 6872.7527 72.6992 -67936.0532 -426.8545 0.0000 0.0000 21916.1568 -27257.6887 309.7083 -49173.8455 -27086.5705 309.9415 -57.1748 -44.3465 311294.7802 -0.9287 -1.0105 PRESSURE: 44739000 -155.576 -536.343 336.517 -536.343 48.0663 380.533 336.517 380.533 -5.71408 GPRESSURE: 44739000 -6.0815 -416.808 273.514 -376.624 -28.7279 488.419 379.776 319.141 36.6936 PRESSAVG: 44739000 -47.8497 9.20093 15.0413 9.20093 26.3734 -21.4521 15.0413 -21.4521 -2.29268 GPRESSAVG: 44739000 -47.207 8.58858 13.5328 9.22115 27.7192 -19.8274 16.1547 -20.3582 -2.30068 TIMING: 44739000 CPU: 32050.9, 0.00889816/step Wall: 32050.9, 0.00889816/step, 13.0037 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44739000 1843.6058 10274.3013 6901.1397 97.2118 -67877.5732 -460.0221 0.0000 0.0000 21926.6303 -27294.7064 309.8563 -49221.3367 -27118.6857 310.2031 -37.7411 0.6280 312603.9156 -7.9230 -7.2628 PRESSURE: 44739500 381.964 -40.394 155.364 -40.394 -159.765 -15.9391 155.364 -15.9391 -478.623 GPRESSURE: 44739500 330.935 -100.63 119.354 2.23099 -268.328 -2.0253 98.6095 44.7637 -246.24 PRESSAVG: 44739500 -39.6335 50.6819 38.8966 50.6819 32.3691 21.781 38.8966 21.781 -2.73724 GPRESSAVG: 44739500 -37.8608 50.8249 40.4699 49.8255 32.752 19.36 38.3251 22.8019 -1.80669 TIMING: 44739500 CPU: 32055.4, 0.00896485/step Wall: 32055.4, 0.00896485/step, 13.0999 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44739500 1875.0066 10429.2102 6905.0751 84.9209 -67811.3286 -443.7571 0.0000 0.0000 21856.9610 -27103.9118 308.8718 -48960.8728 -26937.5191 310.4620 -85.4746 -61.2107 309751.1313 -3.3339 -2.3052 LDB: ============= START OF LOAD BALANCING ============== 32059.1 LDB: ============== END OF LOAD BALANCING =============== 32059.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32059.1 LDB: ============= START OF LOAD BALANCING ============== 32059.5 LDB: Largest compute 280 load 0.038597 is 12.8% of average load 0.300815 LDB: Average compute 0.011387 is 3.8% of average load 0.300815 LDB: TIME 32059.5 LOAD: AVG 0.300815 MAX 0.33831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32059.5 LOAD: AVG 0.300815 MAX 0.33831 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32059.5 LOAD: AVG 0.300815 MAX 0.318399 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32059.5 LDB: =============== DONE WITH MIGRATION ================ 32059.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44740000 -627.814 -36.2854 15.8911 -36.2854 -15.672 58.3383 15.8911 58.3383 -327.301 GPRESSURE: 44740000 -393.032 -18.0091 -40.7342 2.95675 -133.115 78.0737 -19.5372 -15.2354 -385.325 PRESSAVG: 44740000 22.1031 -22.9212 -36.7965 -22.9212 -29.1654 11.6684 -36.7965 11.6684 8.72247 GPRESSAVG: 44740000 21.4054 -23.0043 -37.9595 -23.2975 -29.0608 13.792 -39.7546 11.5319 7.56733 TIMING: 44740000 CPU: 32059.8, 0.00894258/step Wall: 32059.8, 0.00894258/step, 13.0661 hours remaining, 3750.468750 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: 44740000 1874.6660 10289.7785 6906.9458 83.1400 -67536.8324 -810.9804 0.0000 0.0000 21931.9791 -27261.3034 309.9319 -49193.2825 -27089.0202 309.2190 -323.5956 -303.8238 309201.2438 0.5534 -0.0294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44740000 WRITING COORDINATES TO DCD FILE AT STEP 44740000 WRITING COORDINATES TO RESTART FILE AT STEP 44740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44740500 326.707 119.209 69.1591 119.209 300.39 34.3892 69.1591 34.3892 485.473 GPRESSURE: 44740500 269.379 264.223 43.069 -23.6789 314.126 -24.1369 144.497 39.1122 667.513 PRESSAVG: 44740500 -69.1926 -46.3504 -9.64891 -46.3504 12.6269 65.0996 -9.6489 65.0996 5.04824 GPRESSAVG: 44740500 -69.128 -43.3072 -10.5676 -46.7013 14.6237 64.1734 -10.7464 66.8108 5.32585 TIMING: 44740500 CPU: 32064.3, 0.00891707/step Wall: 32064.3, 0.00891707/step, 13.0276 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44740500 1819.0770 10308.3640 6861.3056 88.0008 -67663.6607 -665.1599 0.0000 0.0000 22033.3909 -27218.6823 311.3650 -49252.0732 -27045.2562 310.6883 370.8564 417.0062 310256.5943 -17.1725 -16.3928 PRESSURE: 44741000 -425.71 88.2062 -36.4245 88.2062 -344.657 -157.665 -36.4245 -157.665 204.651 GPRESSURE: 44741000 -300.279 -29.3393 -93.8119 166.261 -173.112 59.4175 -126.347 36.5829 -34.9988 PRESSAVG: 44741000 8.08638 3.52941 34.2827 3.52941 -18.9634 -34.2976 34.2827 -34.2976 0.666073 GPRESSAVG: 44741000 6.30945 3.49505 34.0691 1.09304 -18.2774 -32.7101 34.7856 -34.9156 3.45687 TIMING: 44741000 CPU: 32068.8, 0.00892893/step Wall: 32068.8, 0.00892893/step, 13.0437 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44741000 1909.1348 10342.0662 6819.4870 78.5561 -67789.6017 -694.6476 0.0000 0.0000 21809.9635 -27525.0418 308.2076 -49335.0053 -27350.6128 309.2246 -188.5721 -169.4634 310373.6339 -3.4036 -2.8370 LDB: ============= START OF LOAD BALANCING ============== 32073.4 LDB: ============== END OF LOAD BALANCING =============== 32073.4 LDB: =============== DONE WITH MIGRATION ================ 32073.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32073.7 LDB: Largest compute 280 load 0.039997 is 13.3% of average load 0.300667 LDB: Average compute 0.011376 is 3.8% of average load 0.300667 LDB: TIME 32073.7 LOAD: AVG 0.300667 MAX 0.327836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32073.7 LOAD: AVG 0.300667 MAX 0.327836 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32073.7 LOAD: AVG 0.300667 MAX 0.318474 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32073.7 LDB: =============== DONE WITH MIGRATION ================ 32073.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44741500 -605.01 260.379 147.032 260.379 -112.754 685.183 147.032 685.183 -230.991 GPRESSURE: 44741500 -643.071 471.219 218.495 170.674 76.8311 412.73 246.006 531.855 -363.794 PRESSAVG: 44741500 9.23244 4.41414 -41.4523 4.41414 -35.4602 -21.8772 -41.4523 -21.8772 -23.1213 GPRESSAVG: 44741500 9.12562 5.37193 -40.3661 3.99151 -35.4672 -22.493 -40.8708 -21.7221 -23.6225 TIMING: 44741500 CPU: 32073.2, 0.00888409/step Wall: 32073.2, 0.00888409/step, 12.9769 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44741500 1855.8460 10338.9140 6905.8337 84.4749 -67600.8013 -710.2447 0.0000 0.0000 21883.9249 -27242.0526 309.2528 -49125.9775 -27061.1790 308.8559 -316.2514 -310.0114 312117.0284 -16.4497 -16.6547 PRESSURE: 44742000 -221.533 223.444 280.411 223.444 -327.41 98.8457 280.411 98.8457 528.478 GPRESSURE: 44742000 -122.12 243.92 307.467 306.753 -299.646 35.5663 204.67 97.1929 491.222 PRESSAVG: 44742000 17.264 -17.7313 55.701 -17.7313 24.2661 38.2254 55.701 38.2254 -24.2776 GPRESSAVG: 44742000 18.0751 -16.9818 53.9055 -18.9645 24.8844 38.111 57.4045 37.1802 -22.478 TIMING: 44742000 CPU: 32077.6, 0.00887824/step Wall: 32077.6, 0.00887824/step, 12.9672 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44742000 1821.4548 10193.0852 6853.6921 86.5484 -67882.9941 -598.3589 0.0000 0.0000 22197.6668 -27328.9056 313.6864 -49526.5724 -27151.4450 309.1188 -6.8217 23.1519 309628.7294 5.7508 6.8272 PRESSURE: 44742500 -427.782 201.033 -45.8246 201.033 61.9212 -74.2619 -45.8246 -74.2619 341.476 GPRESSURE: 44742500 -367.102 15.6707 -50.996 278.318 83.1219 -41.9732 -253.093 111.867 349.091 PRESSAVG: 44742500 -30.9352 14.3279 15.6465 14.3279 37.134 11.7905 15.6465 11.7905 -15.6546 GPRESSAVG: 44742500 -31.5021 11.5213 15.472 15.3846 38.2815 13.664 15.2514 12.5823 -15.5395 TIMING: 44742500 CPU: 32082.1, 0.00883964/step Wall: 32082.1, 0.00883964/step, 12.9096 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44742500 1840.3995 10415.4466 6855.8083 94.3020 -67521.2703 -670.6275 0.0000 0.0000 22041.4178 -26944.5235 311.4784 -48985.9414 -26778.8199 310.2598 -8.1282 21.7038 310716.7079 -3.1519 -2.9200 LDB: ============= START OF LOAD BALANCING ============== 32087.5 LDB: ============== END OF LOAD BALANCING =============== 32087.5 LDB: =============== DONE WITH MIGRATION ================ 32087.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32087.9 LDB: Largest compute 118 load 0.037637 is 12.5% of average load 0.300804 LDB: Average compute 0.011354 is 3.8% of average load 0.300804 LDB: TIME 32087.9 LOAD: AVG 0.300804 MAX 0.327307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32087.9 LOAD: AVG 0.300804 MAX 0.327307 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32087.9 LOAD: AVG 0.300804 MAX 0.318782 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32087.9 LDB: =============== DONE WITH MIGRATION ================ 32087.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44743000 -237.788 -23.878 -431.152 -23.878 71.1516 53.9677 -431.152 53.9677 -360.462 GPRESSURE: 44743000 -140.124 -163.648 -384.613 -6.69496 72.5553 134.665 -384.235 -136.114 -348.98 PRESSAVG: 44743000 -48.3092 -17.2193 -5.24502 -17.2193 61.8032 -7.61104 -5.24502 -7.61104 -32.6027 GPRESSAVG: 44743000 -48.206 -19.5654 -6.09595 -16.102 62.2263 -9.67409 -3.27419 -9.42634 -32.6529 TIMING: 44743000 CPU: 32086.5, 0.00890451/step Wall: 32086.5, 0.00890451/step, 13.0031 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44743000 1929.0955 10216.1308 6871.4357 80.5673 -67523.9076 -700.5755 0.0000 0.0000 21838.9927 -27288.2610 308.6178 -49127.2537 -27124.2083 311.0569 -175.6996 -138.8495 310700.4009 -6.3696 -6.2108 PRESSURE: 44743500 -447.182 156.648 -99.7639 156.648 377.187 -134.648 -99.7639 -134.648 -163.168 GPRESSURE: 44743500 -170.893 -74.1247 -115.79 207.209 211.22 -189.502 -66.3618 -226.268 -208.651 PRESSAVG: 44743500 -17.9565 23.1177 15.6753 23.1177 16.9377 -47.5517 15.6753 -47.5517 -13.7873 GPRESSAVG: 44743500 -18.6764 24.7241 15.1772 23.9309 18.8496 -48.3416 14.7905 -45.4342 -14.2073 TIMING: 44743500 CPU: 32090.9, 0.0088478/step Wall: 32090.9, 0.0088478/step, 12.919 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44743500 1889.7274 10421.2274 6900.2711 74.9688 -67784.6874 -529.9296 0.0000 0.0000 22018.4026 -27010.0198 311.1532 -49028.4224 -26847.2363 310.3938 -77.7211 -56.1083 310127.8536 -4.9354 -4.6780 PRESSURE: 44744000 348.98 70.6164 -126.951 70.6164 82.8563 375.411 -126.951 375.411 -112.336 GPRESSURE: 44744000 237.952 221.056 -378.045 227.22 58.1098 222.492 -179.907 461.721 63.335 PRESSAVG: 44744000 23.9825 -9.65007 -12.8632 -9.65007 36.8153 4.85022 -12.8632 4.85022 -26.8344 GPRESSAVG: 44744000 24.0512 -9.65988 -12.7927 -9.35692 36.3797 5.35297 -12.5675 2.61708 -25.4098 TIMING: 44744000 CPU: 32095.4, 0.00886135/step Wall: 32095.4, 0.00886135/step, 12.9376 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44744000 1830.6389 10317.8173 6873.8265 83.7513 -67889.6550 -509.8671 0.0000 0.0000 22246.6121 -27046.8760 314.3781 -49293.4881 -26872.7207 310.5936 106.5003 119.7990 309085.3615 11.3211 11.6737 PRESSURE: 44744500 -204.641 160.909 -128.53 160.909 376.771 141.248 -128.53 141.248 732.509 GPRESSURE: 44744500 -94.6106 125.952 -178.696 194.042 368.805 78.519 -17.9982 454.377 752.025 PRESSAVG: 44744500 -35.9973 -36.0303 40.1799 -36.0303 14.4517 -2.20637 40.1799 -2.20637 5.02138 GPRESSAVG: 44744500 -35.0522 -38.2656 38.7987 -36.6689 14.1851 -2.00372 41.6473 -1.2264 5.72916 TIMING: 44744500 CPU: 32099.8, 0.00886625/step Wall: 32099.8, 0.00886625/step, 12.9435 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44744500 1805.5375 10408.8135 6864.7270 77.6800 -67454.9276 -690.4797 0.0000 0.0000 21711.4234 -27277.2259 306.8151 -48988.6493 -27109.8306 309.8787 301.5463 342.0731 309797.1336 -5.5081 -5.0460 LDB: ============= START OF LOAD BALANCING ============== 32101.7 LDB: ============== END OF LOAD BALANCING =============== 32101.7 LDB: =============== DONE WITH MIGRATION ================ 32101.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32102.1 LDB: Largest compute 280 load 0.039814 is 13.2% of average load 0.302004 LDB: Average compute 0.011394 is 3.8% of average load 0.302004 LDB: TIME 32102.1 LOAD: AVG 0.302004 MAX 0.323844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32102.1 LOAD: AVG 0.302004 MAX 0.323844 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32102.1 LOAD: AVG 0.302004 MAX 0.318738 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32102.1 LDB: =============== DONE WITH MIGRATION ================ 32102.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44745000 259.688 -145.805 -36.0021 -145.805 -34.8798 -10.0878 -36.0021 -10.0878 68.669 GPRESSURE: 44745000 332.945 -299.696 111.765 -48.7069 -44.4557 23.8111 62.4532 121.722 84.7429 PRESSAVG: 44745000 -21.9619 8.87439 -44.7878 8.87439 60.8052 -86.575 -44.7878 -86.575 6.01026 GPRESSAVG: 44745000 -20.8174 7.57399 -42.5952 8.08419 60.9455 -85.8612 -43.3037 -86.1785 6.29666 TIMING: 44745000 CPU: 32104.2, 0.00889907/step Wall: 32104.2, 0.00889907/step, 12.9902 hours remaining, 3750.468750 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: 44745000 1878.1821 10338.1143 6862.0647 78.4794 -67676.9501 -656.3157 0.0000 0.0000 21958.4987 -27217.9267 310.3066 -49176.4253 -27049.7670 310.0800 97.8258 124.4109 310169.6820 14.9512 15.4749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44745000 WRITING COORDINATES TO DCD FILE AT STEP 44745000 WRITING COORDINATES TO RESTART FILE AT STEP 44745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44745500 -297.795 -106.377 318.695 -106.377 735.985 -158.786 318.695 -158.786 -215.51 GPRESSURE: 44745500 -317.894 -233.686 406.998 -201.5 635.258 -69.6343 44.2596 -246.45 -58.5995 PRESSAVG: 44745500 -53.5534 16.5999 -81.6204 16.5999 69.8783 -27.0556 -81.6204 -27.0556 -17.5305 GPRESSAVG: 44745500 -51.3545 15.4144 -82.4615 16.7648 68.8242 -24.8806 -80.3056 -27.1642 -18.217 TIMING: 44745500 CPU: 32108.8, 0.00906284/step Wall: 32108.8, 0.00906284/step, 13.228 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44745500 1858.5471 10409.1608 6902.6049 92.2762 -67608.8539 -786.0098 0.0000 0.0000 22076.7071 -27055.5675 311.9771 -49132.2746 -26878.5769 310.8665 74.2263 86.2548 311090.4435 -0.4019 -0.2491 PRESSURE: 44746000 558.846 -198.117 211.679 -198.117 271.623 307.787 211.679 307.787 33.5498 GPRESSURE: 44746000 479.739 -295.537 0.890313 -136.274 221.397 224.812 309.231 191.951 130.193 PRESSAVG: 44746000 -47.307 59.0609 -34.3717 59.0609 76.2457 -13.9789 -34.3717 -13.9789 6.89652 GPRESSAVG: 44746000 -47.6015 59.2961 -34.4884 58.4707 75.5155 -14.5415 -34.7206 -14.971 5.9093 TIMING: 44746000 CPU: 32113.2, 0.00889344/step Wall: 32113.2, 0.00889344/step, 12.9795 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44746000 1863.2403 10486.1350 6887.0459 82.3863 -67766.9306 -661.3426 0.0000 0.0000 22035.5878 -27073.8780 311.3960 -49109.4658 -26905.6723 312.1027 288.0064 277.1099 309973.3389 11.9451 11.2744 LDB: ============= START OF LOAD BALANCING ============== 32116.1 LDB: ============== END OF LOAD BALANCING =============== 32116.1 LDB: =============== DONE WITH MIGRATION ================ 32116.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32116.4 LDB: Largest compute 280 load 0.037464 is 12.4% of average load 0.302144 LDB: Average compute 0.011409 is 3.8% of average load 0.302144 LDB: TIME 32116.4 LOAD: AVG 0.302144 MAX 0.32834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32116.4 LOAD: AVG 0.302144 MAX 0.32834 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32116.4 LOAD: AVG 0.302144 MAX 0.320263 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32116.4 LDB: =============== DONE WITH MIGRATION ================ 32116.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44746500 -629.342 -189.127 170.638 -189.127 275.958 -49.3598 170.638 -49.3598 1.33113 GPRESSURE: 44746500 -463.733 -51.8957 11.7353 -138.066 227.653 -35.9646 152.832 -11.7066 -51.019 PRESSAVG: 44746500 -61.4898 -25.9173 -56.6089 -25.9173 105.281 -17.0907 -56.6088 -17.0907 9.60652 GPRESSAVG: 44746500 -63.2432 -26.3466 -57.1522 -26.8182 105.709 -18.879 -57.8709 -16.979 9.95959 TIMING: 44746500 CPU: 32117.7, 0.00888253/step Wall: 32117.7, 0.00888253/step, 12.9623 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44746500 1875.8828 10409.5753 6858.2543 91.8095 -67804.7435 -614.2564 0.0000 0.0000 22018.0415 -27165.4365 311.1481 -49183.4779 -26996.8855 311.7970 -117.3510 -95.6998 310207.5808 17.7992 17.4751 PRESSURE: 44747000 27.1421 -35.8018 -77.2469 -35.8018 503.463 -4.06436 -77.2469 -4.06436 -440.994 GPRESSURE: 44747000 -27.8133 -56.1465 -172.644 -80.2066 492.447 -64.3808 0.763294 35.0923 -316.36 PRESSAVG: 44747000 -51.1112 -39.1855 14.996 -39.1855 104.631 -18.412 14.996 -18.412 -6.27978 GPRESSAVG: 44747000 -51.2781 -39.7216 14.6002 -38.515 104.341 -16.72 16.3795 -16.6452 -5.38548 TIMING: 44747000 CPU: 32122.1, 0.00892006/step Wall: 32122.1, 0.00892006/step, 13.0159 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44747000 1831.3797 10385.8863 6832.0833 77.7081 -67831.9269 -543.7744 0.0000 0.0000 21971.1128 -27277.5311 310.4849 -49248.6439 -27104.7501 310.2555 29.8703 49.4246 311753.6016 15.7468 15.8926 PRESSURE: 44747500 -675.547 -41.7973 -301.979 -41.7973 -382.249 111.321 -301.979 111.321 14.5871 GPRESSURE: 44747500 -533.031 -200.186 -316.196 -66.4613 -413.162 104.044 -176.236 -78.934 -42.6006 PRESSAVG: 44747500 -28.3472 37.2976 4.67833 37.2976 -25.8791 -78.7017 4.67833 -78.7017 -1.85179 GPRESSAVG: 44747500 -27.0944 39.1071 3.33906 37.4491 -26.4183 -79.117 4.011 -80.0814 -4.0854 TIMING: 44747500 CPU: 32126.5, 0.00884571/step Wall: 32126.5, 0.00884571/step, 12.9061 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44747500 1883.3152 10468.7855 6805.9755 87.4838 -67805.9977 -654.3863 0.0000 0.0000 21867.7735 -27347.0504 309.0245 -49214.8239 -27176.3948 310.4702 -347.7365 -329.5977 310739.8299 -18.6927 -19.1993 LDB: ============= START OF LOAD BALANCING ============== 32130.3 LDB: ============== END OF LOAD BALANCING =============== 32130.3 LDB: =============== DONE WITH MIGRATION ================ 32130.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32130.6 LDB: Largest compute 2543 load 0.038409 is 12.8% of average load 0.300550 LDB: Average compute 0.011365 is 3.8% of average load 0.300550 LDB: TIME 32130.6 LOAD: AVG 0.30055 MAX 0.323832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32130.6 LOAD: AVG 0.30055 MAX 0.323832 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32130.6 LOAD: AVG 0.30055 MAX 0.317945 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32130.6 LDB: =============== DONE WITH MIGRATION ================ 32130.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44748000 -216.354 -535.67 174.852 -535.67 435.376 -27.3039 174.852 -27.3039 74.3127 GPRESSURE: 44748000 -100.284 -431.357 -38.4184 -382.207 453.96 73.7666 284.221 -79.5723 -16.7907 PRESSAVG: 44748000 -14.9352 -31.0996 -29.6874 -31.0996 64.2356 -32.3012 -29.6874 -32.3012 -33.3958 GPRESSAVG: 44748000 -14.8223 -29.6847 -28.2233 -28.9131 64.4939 -32.2728 -30.1311 -33.2816 -31.7792 TIMING: 44748000 CPU: 32131, 0.00886994/step Wall: 32131, 0.00886994/step, 12.9403 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44748000 1806.5224 10289.2335 6807.5486 82.1355 -67843.8063 -632.2570 0.0000 0.0000 21690.0305 -27800.5927 306.5128 -49490.6233 -27634.0964 308.1933 97.7782 112.2950 309299.1748 5.3015 5.9642 PRESSURE: 44748500 -443.766 178.775 180.375 178.775 287.578 -409.603 180.375 -409.603 111.299 GPRESSURE: 44748500 -403.741 425.932 15.6895 195.086 189.852 -384.233 252.397 -479.025 141.616 PRESSAVG: 44748500 -46.6092 21.451 76.2853 21.451 68.8554 -23.5238 76.2853 -23.5238 -24.0692 GPRESSAVG: 44748500 -44.7762 20.7396 75.9425 24.8252 69.4907 -24.3724 79.2683 -23.2219 -25.816 TIMING: 44748500 CPU: 32135.4, 0.00891589/step Wall: 32135.4, 0.00891589/step, 13.0061 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44748500 1860.4375 10364.0700 6879.3912 73.4930 -67806.6335 -682.2098 0.0000 0.0000 21939.2502 -27372.2015 310.0346 -49311.4516 -27197.7000 308.0131 -14.9632 -24.0908 310459.3298 -0.6077 -0.3672 PRESSURE: 44749000 -225.161 -325.659 102.123 -325.659 84.6772 132.982 102.123 132.982 -217.934 GPRESSURE: 44749000 -269.396 -241.004 20.4069 -198.438 192.448 68.1974 25.9585 149.254 -293.81 PRESSAVG: 44749000 -33.3821 28.4715 29.5508 28.4715 62.934 6.91113 29.5508 6.91113 -9.9499 GPRESSAVG: 44749000 -33.5632 28.6865 29.0426 28.6541 64.0658 7.44133 29.5854 6.50551 -8.43651 TIMING: 44749000 CPU: 32139.9, 0.00901219/step Wall: 32139.9, 0.00901219/step, 13.1453 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44749000 1947.0340 10442.3101 6865.0670 81.7241 -67545.4857 -826.3961 0.0000 0.0000 21717.2946 -27318.4520 306.8981 -49035.7466 -27145.4937 309.5011 -119.4727 -123.5862 310311.4694 6.5340 7.3554 LDB: ============= START OF LOAD BALANCING ============== 32144.6 LDB: ============== END OF LOAD BALANCING =============== 32144.6 LDB: =============== DONE WITH MIGRATION ================ 32144.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32144.9 LDB: Largest compute 280 load 0.039388 is 13.1% of average load 0.301287 LDB: Average compute 0.011377 is 3.8% of average load 0.301287 LDB: TIME 32144.9 LOAD: AVG 0.301287 MAX 0.326698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32144.9 LOAD: AVG 0.301287 MAX 0.326698 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32144.9 LOAD: AVG 0.301287 MAX 0.319246 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32144.9 LDB: =============== DONE WITH MIGRATION ================ 32144.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44749500 -215.911 251.563 96.8416 251.563 169.028 -30.914 96.8416 -30.914 -932.383 GPRESSURE: 44749500 -141.649 227.576 176.762 131.507 140.966 -268.619 -36.4048 38.8339 -974.352 PRESSAVG: 44749500 -48.9008 9.74971 -29.6113 9.74971 87.8858 -1.37726 -29.6113 -1.37726 32.5561 GPRESSAVG: 44749500 -47.3908 12.9318 -28.6428 12.0655 85.0723 -1.88235 -29.8856 -1.10307 31.5496 TIMING: 44749500 CPU: 32144.4, 0.00891299/step Wall: 32144.4, 0.00891299/step, 12.9993 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44749500 1913.0268 10423.9356 6930.5475 76.8732 -67950.5397 -523.0405 0.0000 0.0000 22005.1003 -27124.0969 310.9652 -49129.1972 -26948.8591 310.6493 -326.4218 -325.0119 310551.7422 23.8470 23.0770 PRESSURE: 44750000 605.848 41.1213 -203.984 41.1213 62.2639 -278.44 -203.984 -278.44 33.1085 GPRESSURE: 44750000 558.566 -63.3978 -78.8959 294.271 292.076 -90.3702 -274.764 -261.391 -27.1873 PRESSAVG: 44750000 17.8187 52.788 23.458 52.788 -0.556903 29.5405 23.458 29.5405 5.32247 GPRESSAVG: 44750000 17.2372 54.7302 22.2662 50.5249 0.347493 31.2159 23.6819 28.8669 5.443 TIMING: 44750000 CPU: 32148.8, 0.00888397/step Wall: 32148.8, 0.00888397/step, 12.9558 hours remaining, 3750.468750 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: 44750000 1882.7508 10415.5660 6889.3800 77.4441 -67709.5863 -639.0014 0.0000 0.0000 21795.8589 -27287.5880 308.0083 -49083.4469 -27116.2791 310.0550 233.7400 274.4849 311600.2917 7.5281 7.6759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44750000 WRITING COORDINATES TO DCD FILE AT STEP 44750000 WRITING COORDINATES TO RESTART FILE AT STEP 44750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44750500 108.846 -192.175 -326.507 -192.175 433.928 197.934 -326.507 197.934 -650.498 GPRESSURE: 44750500 75.3488 -363.803 -328.941 -293.265 268.161 172.743 -194.353 65.2734 -321.253 PRESSAVG: 44750500 20.8694 9.14051 11.341 9.14051 -35.2081 -24.2193 11.341 -24.2193 -18.7396 GPRESSAVG: 44750500 22.7433 9.32975 9.99993 7.70472 -37.0335 -24.4063 10.9798 -25.0434 -19.4177 TIMING: 44750500 CPU: 32153.3, 0.00888682/step Wall: 32153.3, 0.00888682/step, 12.9587 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44750500 1912.7824 10362.9752 6894.3743 92.1808 -67679.0077 -777.1099 0.0000 0.0000 21968.6123 -27225.1925 310.4496 -49193.8048 -27058.2316 310.2770 -35.9079 7.4186 309645.5468 -11.0261 -11.2359 LDB: ============= START OF LOAD BALANCING ============== 32158.8 LDB: ============== END OF LOAD BALANCING =============== 32158.8 LDB: =============== DONE WITH MIGRATION ================ 32158.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32159.2 LDB: Largest compute 280 load 0.037954 is 12.6% of average load 0.300517 LDB: Average compute 0.011353 is 3.8% of average load 0.300517 LDB: TIME 32159.2 LOAD: AVG 0.300517 MAX 0.328438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32159.2 LOAD: AVG 0.300517 MAX 0.328438 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32159.2 LOAD: AVG 0.300517 MAX 0.31853 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32159.2 LDB: =============== DONE WITH MIGRATION ================ 32159.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44751000 -405.678 -77.4464 -59.7787 -77.4464 24.4432 -212.25 -59.7787 -212.25 -377.317 GPRESSURE: 44751000 -426.343 190.183 19.29 123.779 84.0236 -188.508 -60.8161 -280.794 -416.691 PRESSAVG: 44751000 -27.8302 -38.4483 -2.54238 -38.4483 56.5374 -0.727152 -2.54238 -0.727152 31.7682 GPRESSAVG: 44751000 -28.6333 -38.496 -2.49803 -38.6426 56.6179 -0.653446 -2.62453 -2.19332 31.2125 TIMING: 44751000 CPU: 32157.8, 0.00893706/step Wall: 32157.8, 0.00893706/step, 13.0307 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44751000 1885.9034 10328.6806 6870.0359 81.9443 -67411.6852 -810.6721 0.0000 0.0000 21855.7521 -27200.0410 308.8547 -49055.7930 -27034.4683 309.6539 -252.8507 -253.0035 312317.6681 20.1585 19.7324 PRESSURE: 44751500 -24.1704 -273.905 -169.201 -273.905 -139.316 -123.919 -169.201 -123.919 -670.979 GPRESSURE: 44751500 9.81308 -172.589 -87.7944 -284.583 -99.9186 -110.561 -242.522 -0.016074 -701.748 PRESSAVG: 44751500 11.8763 10.2186 15.5405 10.2186 7.69624 -60.5235 15.5405 -60.5235 -11.5892 GPRESSAVG: 44751500 9.57273 11.3302 14.6258 8.14396 7.62837 -59.174 16.6575 -62.5387 -9.51974 TIMING: 44751500 CPU: 32162.2, 0.00879493/step Wall: 32162.2, 0.00879493/step, 12.8223 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44751500 1922.9254 10470.7949 6828.9275 80.5955 -67643.3873 -667.9533 0.0000 0.0000 21900.1238 -27107.9735 309.4817 -49008.0973 -26952.0561 310.8117 -278.1551 -263.9512 310833.0466 2.6611 2.5605 PRESSURE: 44752000 -555.236 80.0383 197.067 80.0383 169.63 -86.8688 197.067 -86.8688 -30.7458 GPRESSURE: 44752000 -489.69 118.733 190.517 29.0902 204.38 -156.333 -139.277 -137.586 -53.0438 PRESSAVG: 44752000 -27.9646 27.8954 45.1919 27.8954 20.8597 -85.8822 45.1919 -85.8822 -22.5959 GPRESSAVG: 44752000 -28.9222 26.7233 43.4476 29.4889 19.7011 -87.0014 42.2492 -83.8409 -24.241 TIMING: 44752000 CPU: 32166.6, 0.00893124/step Wall: 32166.6, 0.00893124/step, 13.0198 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44752000 1846.0807 10366.6474 6845.5690 93.9903 -67538.7397 -659.3236 0.0000 0.0000 21799.8290 -27245.9469 308.0644 -49045.7759 -27081.4191 310.0491 -138.7839 -112.7847 311254.1346 -9.9003 -11.1541 PRESSURE: 44752500 225.352 178.309 -458.88 178.309 -539.543 -448.752 -458.88 -448.752 530.73 GPRESSURE: 44752500 211.832 -14.4263 -418.096 236.003 -317.271 -397.618 -388.953 -336.548 355.293 PRESSAVG: 44752500 64.9083 31.9808 15.0734 31.9808 13.2118 -64.3705 15.0734 -64.3705 -15.1116 GPRESSAVG: 44752500 66.3086 32.3805 17.3319 30.6054 14.2421 -64.3338 14.1608 -64.1961 -16.3838 TIMING: 44752500 CPU: 32171.1, 0.00890992/step Wall: 32171.1, 0.00890992/step, 12.9874 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44752500 1883.8244 10361.4014 6876.3994 88.8651 -67389.7582 -795.6193 0.0000 0.0000 21949.4613 -27025.4258 310.1789 -48974.8871 -26860.3129 311.4029 72.1796 83.2848 309961.6084 21.0028 21.3890 LDB: ============= START OF LOAD BALANCING ============== 32173 LDB: ============== END OF LOAD BALANCING =============== 32173 LDB: =============== DONE WITH MIGRATION ================ 32173 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32173.4 LDB: Largest compute 113 load 0.036657 is 12.2% of average load 0.301650 LDB: Average compute 0.011374 is 3.8% of average load 0.301650 LDB: TIME 32173.4 LOAD: AVG 0.30165 MAX 0.340752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32173.4 LOAD: AVG 0.30165 MAX 0.340752 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32173.4 LOAD: AVG 0.30165 MAX 0.31938 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32173.4 LDB: =============== DONE WITH MIGRATION ================ 32173.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44753000 636.222 -78.0836 6.4584 -78.0836 -182.179 424.086 6.4584 424.086 6.22848 GPRESSURE: 44753000 646.953 -79.1572 -52.0075 -74.9197 -294.158 404.547 191.953 301.393 143.998 PRESSAVG: 44753000 16.8853 -36.3316 -3.30997 -36.3316 28.886 -22.9551 -3.30997 -22.955 -9.49561 GPRESSAVG: 44753000 18.7262 -36.9464 -5.23175 -33.0084 27.362 -23.7562 -4.01167 -24.6121 -7.92659 TIMING: 44753000 CPU: 32175.6, 0.00895195/step Wall: 32175.6, 0.00895195/step, 13.0475 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44753000 1837.1952 10340.7702 6918.9011 89.7198 -67610.8330 -520.3184 0.0000 0.0000 21908.8826 -27035.6825 309.6055 -48944.5651 -26862.9522 311.5079 153.4239 165.5979 310831.2569 12.0919 12.7205 PRESSURE: 44753500 85.909 217.735 188.601 217.735 95.6324 307.438 188.601 307.438 -721.267 GPRESSURE: 44753500 10.0604 265.289 92.4096 60.1299 136.392 282.805 261.765 235.821 -678.025 PRESSAVG: 44753500 13.2588 42.0429 33.9382 42.0429 11.6623 46.532 33.9382 46.532 2.00356 GPRESSAVG: 44753500 13.4397 42.5724 37.02 39.617 15.9508 46.5217 32.575 47.4054 0.465708 TIMING: 44753500 CPU: 32180, 0.00894552/step Wall: 32180, 0.00894552/step, 13.0369 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44753500 1891.7094 10452.2875 6894.2302 81.5300 -67561.1725 -702.9248 0.0000 0.0000 21939.8345 -27004.5056 310.0429 -48944.3401 -26830.7353 310.7008 -179.9086 -177.1907 311307.2219 8.9749 9.9521 PRESSURE: 44754000 352.528 293.262 -6.26867 293.262 194.495 -259.16 -6.26867 -259.16 -55.8309 GPRESSURE: 44754000 375.849 357.319 -27.014 150.449 182.238 -205.537 37.0855 -156.546 40.0182 PRESSAVG: 44754000 -14.4405 68.455 59.7746 68.455 53.2318 1.40869 59.7746 1.40869 1.08335 GPRESSAVG: 44754000 -14.2317 67.6525 58.4153 69.6167 52.6322 0.188321 60.8283 2.69653 2.88287 TIMING: 44754000 CPU: 32184.5, 0.00893553/step Wall: 32184.5, 0.00893553/step, 13.0211 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44754000 1865.3611 10552.4471 6890.2200 74.0898 -67793.7366 -512.6267 0.0000 0.0000 22039.0857 -26885.1597 311.4454 -48924.2454 -26721.7379 312.0920 163.7308 199.3685 309969.4650 13.2915 13.7611 LDB: ============= START OF LOAD BALANCING ============== 32187.3 LDB: ============== END OF LOAD BALANCING =============== 32187.3 LDB: =============== DONE WITH MIGRATION ================ 32187.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32187.7 LDB: Largest compute 2540 load 0.039364 is 13.0% of average load 0.301643 LDB: Average compute 0.011363 is 3.8% of average load 0.301643 LDB: TIME 32187.7 LOAD: AVG 0.301643 MAX 0.325037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32187.7 LOAD: AVG 0.301643 MAX 0.325037 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32187.7 LOAD: AVG 0.301643 MAX 0.319628 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32187.7 LDB: =============== DONE WITH MIGRATION ================ 32187.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44754500 482.37 -20.6239 124.079 -20.6239 -608.172 -22.0882 124.079 -22.0882 155.677 GPRESSURE: 44754500 445.015 -24.2217 169.645 -51.9964 -432.433 105.768 43.2569 35.7903 42.7119 PRESSAVG: 44754500 -32.543 90.5489 36.9578 90.5489 -67.6294 -35.0117 36.9578 -35.0117 -4.47523 GPRESSAVG: 44754500 -30.057 91.1086 36.6847 88.5784 -66.2643 -33.5892 34.4908 -35.57 -6.27282 TIMING: 44754500 CPU: 32189, 0.00898967/step Wall: 32189, 0.00898967/step, 13.0987 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44754500 1846.6407 10297.1037 6854.4383 79.1757 -67531.7038 -674.9704 0.0000 0.0000 22040.2088 -27089.1070 311.4613 -49129.3158 -26912.6221 311.3416 9.9581 18.4315 311321.3188 -34.8826 -34.1980 PRESSURE: 44755000 372.137 271.481 289.859 271.481 -431.519 361.437 289.859 361.437 38.2222 GPRESSURE: 44755000 473.41 288.57 191.986 12.5323 -502.573 264.777 355.894 215.433 83.0834 PRESSAVG: 44755000 22.8525 110.043 7.76115 110.043 -32.0466 29.7317 7.76115 29.7317 38.8938 GPRESSAVG: 44755000 25.0644 108.654 6.85987 112.727 -32.8319 27.8773 6.35444 28.5363 37.8497 TIMING: 44755000 CPU: 32193.5, 0.008929/step Wall: 32193.5, 0.008929/step, 13.0091 hours remaining, 3750.468750 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: 44755000 1865.2907 10284.3866 6922.7662 73.7313 -67682.6991 -619.4180 0.0000 0.0000 21879.3516 -27276.5907 309.1882 -49155.9422 -27104.0458 310.7097 -7.0534 17.9735 311198.7311 9.8999 10.0274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44755000 WRITING COORDINATES TO DCD FILE AT STEP 44755000 WRITING COORDINATES TO RESTART FILE AT STEP 44755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44755500 -289.393 -225.772 -2.30021 -225.772 -339.543 220.242 -2.30021 220.242 47.873 GPRESSURE: 44755500 -280.71 -89.3547 79.3894 -138.34 -162.437 223.02 -105.43 39.2038 -60.1864 PRESSAVG: 44755500 26.3558 38.6836 45.081 38.6836 -24.5417 44.1886 45.081 44.1886 15.1965 GPRESSAVG: 44755500 26.3328 39.6657 44.831 36.5538 -23.9189 47.3434 46.3493 46.3356 13.623 TIMING: 44755500 CPU: 32197.9, 0.00897379/step Wall: 32197.9, 0.00897379/step, 13.0731 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44755500 1856.3858 10335.1355 6881.1244 103.5510 -67509.2180 -870.7559 0.0000 0.0000 21849.0868 -27354.6903 308.7605 -49203.7771 -27178.4393 309.6089 -193.6878 -167.7778 312014.6367 5.6702 5.3456 LDB: ============= START OF LOAD BALANCING ============== 32201.7 LDB: ============== END OF LOAD BALANCING =============== 32201.7 LDB: =============== DONE WITH MIGRATION ================ 32201.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32202 LDB: Largest compute 280 load 0.039379 is 13.1% of average load 0.301665 LDB: Average compute 0.011380 is 3.8% of average load 0.301665 LDB: TIME 32202 LOAD: AVG 0.301665 MAX 0.327304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32202 LOAD: AVG 0.301665 MAX 0.327304 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32202 LOAD: AVG 0.301665 MAX 0.319757 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32202 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32202 PRESSURE: 44756000 -241.511 273.271 -19.7712 273.271 -442.772 -359.368 -19.7712 -359.368 -18.6629 GPRESSURE: 44756000 -113.585 278.081 183.455 97.1033 -440.076 -169.547 -87.8679 -422.168 -126.262 PRESSAVG: 44756000 23.5412 10.6791 -45.1557 10.6791 -68.2692 13.0882 -45.1557 13.0882 -19.3801 GPRESSAVG: 44756000 23.5336 10.9765 -44.3951 12.0618 -67.5364 9.58868 -44.2631 12.6944 -18.9143 TIMING: 44756000 CPU: 32202.4, 0.0089873/step Wall: 32202.4, 0.0089873/step, 13.0915 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44756000 1862.7504 10392.2084 6898.0941 82.6299 -67611.1240 -642.4361 0.0000 0.0000 21952.0265 -27065.8509 310.2152 -49017.8774 -26895.3960 309.4644 -234.3153 -226.6410 310325.9249 -21.3694 -20.9723 PRESSURE: 44756500 81.4646 326.262 -66.9953 326.262 -229.9 -67.3186 -66.9953 -67.3186 324.231 GPRESSURE: 44756500 37.5709 170.861 -2.31805 266.949 -177.316 10.903 -122.548 -102.316 357.476 PRESSAVG: 44756500 91.7777 10.892 -12.9379 10.892 -24.1136 23.408 -12.9379 23.408 7.09701 GPRESSAVG: 44756500 90.6572 10.8661 -12.3242 9.28237 -26.3854 22.9876 -13.0492 24.4993 7.7038 TIMING: 44756500 CPU: 32206.9, 0.00900288/step Wall: 32206.9, 0.00900288/step, 13.1129 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44756500 1857.7082 10105.4243 6940.1581 83.7963 -67721.1760 -597.9536 0.0000 0.0000 21841.7007 -27490.3419 308.6561 -49332.0426 -27315.1858 309.4992 58.5986 72.5768 310611.3943 24.9204 23.9919 PRESSURE: 44757000 -227.889 -99.8359 -95.7447 -99.8359 22.7784 125.747 -95.7447 125.747 60.3643 GPRESSURE: 44757000 -357.783 -162.273 247.439 -91.5772 92.4879 74.8708 -177.911 91.7577 163.757 PRESSAVG: 44757000 -28.2341 31.1579 6.9971 31.1579 64.9625 5.40065 6.9971 5.40065 -33.3684 GPRESSAVG: 44757000 -27.2095 30.5367 6.69409 29.9791 64.6496 5.5564 6.84079 5.16076 -33.6225 TIMING: 44757000 CPU: 32211.4, 0.00902948/step Wall: 32211.4, 0.00902948/step, 13.1504 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44757000 1863.8053 10310.8282 6940.6484 92.0049 -67482.5252 -897.8926 0.0000 0.0000 21895.9212 -27277.2098 309.4223 -49173.1310 -27103.9966 307.7596 -48.2487 -33.8460 310498.7667 1.1200 1.2725 LDB: ============= START OF LOAD BALANCING ============== 32216.1 LDB: ============== END OF LOAD BALANCING =============== 32216.1 LDB: =============== DONE WITH MIGRATION ================ 32216.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32216.4 LDB: Largest compute 2479 load 0.036692 is 12.1% of average load 0.302232 LDB: Average compute 0.011420 is 3.8% of average load 0.302232 LDB: TIME 32216.4 LOAD: AVG 0.302232 MAX 0.329498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32216.5 LOAD: AVG 0.302232 MAX 0.329498 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32216.5 LOAD: AVG 0.302232 MAX 0.320343 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32216.5 LDB: =============== DONE WITH MIGRATION ================ 32216.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44757500 144.441 194.434 167.12 194.434 16.9032 -442.173 167.12 -442.173 123.339 GPRESSURE: 44757500 235.875 42.0778 259.059 314.859 -17.9981 -543.813 107.862 -347.224 77.6499 PRESSAVG: 44757500 15.9849 2.66763 1.64333 2.66763 -4.7894 -24.6764 1.64333 -24.6764 -18.8471 GPRESSAVG: 44757500 14.5015 -0.728173 -0.507711 3.07684 -5.43129 -25.6919 3.94231 -26.2576 -18.8535 TIMING: 44757500 CPU: 32215.9, 0.00897242/step Wall: 32215.9, 0.00897241/step, 13.0661 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44757500 1831.8833 10398.1838 6900.8553 80.2335 -67785.7414 -600.5372 0.0000 0.0000 21846.9181 -27328.2046 308.7298 -49175.1227 -27165.4687 310.1416 94.8944 98.5089 310022.7198 -2.5505 -3.2611 PRESSURE: 44758000 146.155 -33.0352 -128.82 -33.0352 237.716 208.389 -128.82 208.389 59.0173 GPRESSURE: 44758000 210.964 19.5922 -174.543 -59.4629 317.779 351.27 22.3556 91.3358 -19.3269 PRESSAVG: 44758000 -2.60859 66.7581 25.1532 66.7581 -25.6681 53.3782 25.1532 53.3782 4.29849 GPRESSAVG: 44758000 -3.62638 68.7762 24.6933 68.6171 -24.3709 54.0957 24.9985 53.4135 5.53817 TIMING: 44758000 CPU: 32220.4, 0.00891739/step Wall: 32220.4, 0.00891739/step, 12.9847 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44758000 1914.9437 10326.6388 6854.5534 78.0310 -67908.3618 -586.1151 0.0000 0.0000 21905.0333 -27415.2768 309.5511 -49320.3101 -27244.7906 309.4063 147.6295 169.8052 310092.9791 -7.9927 -7.4864 PRESSURE: 44758500 30.2074 -4.45854 35.4806 -4.45854 -92.987 -130.948 35.4806 -130.948 170.708 GPRESSURE: 44758500 69.1077 -233.475 -64.8446 51.8373 1.92394 -197.443 148.94 23.7156 41.0232 PRESSAVG: 44758500 12.2608 -43.0723 37.1446 -43.0723 -103.28 11.7115 37.1446 11.7115 -10.8747 GPRESSAVG: 44758500 12.1625 -43.7113 38.998 -42.7737 -103.782 11.0071 36.3229 11.6715 -13.0709 TIMING: 44758500 CPU: 32224.8, 0.00890473/step Wall: 32224.8, 0.00890474/step, 12.965 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44758500 1783.4567 10344.6644 6883.6313 79.3156 -67663.1093 -889.8770 0.0000 0.0000 21870.5755 -27591.3427 309.0641 -49461.9182 -27413.5781 308.3301 35.9762 37.3516 309845.5037 -33.9647 -34.8969 LDB: ============= START OF LOAD BALANCING ============== 32230.4 LDB: ============== END OF LOAD BALANCING =============== 32230.4 LDB: =============== DONE WITH MIGRATION ================ 32230.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32230.7 LDB: Largest compute 280 load 0.041112 is 13.6% of average load 0.302013 LDB: Average compute 0.011424 is 3.8% of average load 0.302013 LDB: TIME 32230.7 LOAD: AVG 0.302013 MAX 0.325864 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32230.7 LOAD: AVG 0.302013 MAX 0.325864 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32230.7 LOAD: AVG 0.302013 MAX 0.319973 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32230.7 LDB: =============== DONE WITH MIGRATION ================ 32230.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44759000 -384.598 275.837 125.047 275.837 -167.708 223.32 125.047 223.32 -69.7288 GPRESSURE: 44759000 -183.468 332.595 18.585 327.624 -174.87 220.283 -132.014 101.225 -146.434 PRESSAVG: 44759000 -61.0383 1.85726 55.8193 1.85726 17.9301 17.3322 55.8193 17.3322 15.3079 GPRESSAVG: 44759000 -60.3597 3.54785 55.386 3.15005 18.0303 18.0146 57.0108 17.1128 15.0968 TIMING: 44759000 CPU: 32229.3, 0.00894424/step Wall: 32229.3, 0.00894424/step, 13.0213 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44759000 1887.1059 10453.1574 6914.1405 78.2525 -67791.5030 -910.9276 0.0000 0.0000 21830.6254 -27539.1489 308.4996 -49369.7743 -27374.5958 309.3258 -207.3448 -168.2575 308980.4553 -9.2668 -9.0775 PRESSURE: 44759500 -25.9273 -221.224 323.998 -221.224 406.535 102.142 323.998 102.142 165.828 GPRESSURE: 44759500 -43.597 -232.188 230.312 -204.438 546.195 166.593 254.971 162.676 111.785 PRESSAVG: 44759500 -57.2999 15.0423 79.2448 15.0423 34.8936 9.84912 79.2448 9.84912 -3.14113 GPRESSAVG: 44759500 -59.559 14.6909 79.6641 11.6977 35.6146 10.4192 79.6547 7.68895 -3.8819 TIMING: 44759500 CPU: 32233.8, 0.00895533/step Wall: 32233.8, 0.00895533/step, 13.0362 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44759500 1876.5317 10227.9024 6914.3981 89.0933 -67656.5434 -720.5696 0.0000 0.0000 22005.3619 -27263.8256 310.9689 -49269.1875 -27092.6212 309.2066 182.1453 204.7943 310515.7049 -8.5158 -9.2755 PRESSURE: 44760000 -485.457 -1.93107 25.9304 -1.93107 -602.787 151.811 25.9304 151.811 -400.314 GPRESSURE: 44760000 -443.342 -158.359 -92.3029 -59.4937 -531.627 240.552 -186.886 59.7819 -350.762 PRESSAVG: 44760000 10.3375 9.17097 -40.7498 9.17097 -53.8533 -44.3861 -40.7498 -44.3861 -13.9702 GPRESSAVG: 44760000 12.5151 8.59161 -40.6391 9.32697 -54.0142 -44.5188 -38.1171 -45.34 -12.6567 TIMING: 44760000 CPU: 32238.3, 0.00894876/step Wall: 32238.3, 0.00894876/step, 13.0254 hours remaining, 3750.468750 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: 44760000 1871.2033 10481.3760 6866.7772 80.4047 -67740.0916 -656.8943 0.0000 0.0000 22037.8021 -27059.4225 311.4273 -49097.2247 -26887.8167 310.3176 -496.1861 -441.9105 311350.9822 -19.1620 -18.0520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44760000 WRITING COORDINATES TO DCD FILE AT STEP 44760000 WRITING COORDINATES TO RESTART FILE AT STEP 44760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44760500 254.694 -249.816 249.57 -249.816 -18.5973 166.975 249.57 166.975 -184.565 GPRESSURE: 44760500 382.13 -180.591 -38.6283 -323.557 75.6482 198.169 387.889 206.028 -298.682 PRESSAVG: 44760500 21.8954 29.5433 28.9618 29.5433 -12.2068 -32.1839 28.9618 -32.1839 -8.62783 GPRESSAVG: 44760500 20.4279 29.8451 28.0341 29.1904 -13.6557 -32.9757 29.6232 -29.5854 -8.10739 TIMING: 44760500 CPU: 32242.8, 0.0089815/step Wall: 32242.8, 0.0089815/step, 13.0718 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44760500 1874.3258 10409.2108 6961.9212 91.3362 -67511.1212 -693.4594 0.0000 0.0000 21909.1189 -26958.6677 309.6088 -48867.7866 -26784.1570 311.8271 17.1774 53.0320 311489.2829 0.3536 -0.4451 LDB: ============= START OF LOAD BALANCING ============== 32244.7 LDB: ============== END OF LOAD BALANCING =============== 32244.7 LDB: =============== DONE WITH MIGRATION ================ 32244.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32245.1 LDB: Largest compute 280 load 0.040266 is 13.4% of average load 0.300486 LDB: Average compute 0.011339 is 3.8% of average load 0.300486 LDB: TIME 32245.1 LOAD: AVG 0.300486 MAX 0.326235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32245.1 LOAD: AVG 0.300486 MAX 0.326235 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32245.1 LOAD: AVG 0.300486 MAX 0.318121 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32245.1 LDB: =============== DONE WITH MIGRATION ================ 32245.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44761000 -619.901 83.9191 23.0264 83.9191 -234.124 -163.593 23.0264 -163.593 -167.615 GPRESSURE: 44761000 -483.437 -132.808 76.1556 -26.7496 -142.756 -92.4691 -47.9587 30.9781 -339.866 PRESSAVG: 44761000 2.64973 92.6021 17.7162 92.6021 -29.0837 -50.7713 17.7162 -50.7713 -17.1592 GPRESSAVG: 44761000 2.19615 91.5201 17.9557 91.8607 -30.1354 -49.2882 17.5248 -49.408 -17.4642 TIMING: 44761000 CPU: 32247.2, 0.00891181/step Wall: 32247.2, 0.00891182/step, 12.9692 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44761000 1923.1303 10362.0520 6878.1001 81.3389 -67604.4204 -704.5860 0.0000 0.0000 22016.1988 -27048.1863 311.1220 -49064.3851 -26867.7398 310.3670 -340.5467 -322.0195 310818.7546 -14.5311 -15.1345 PRESSURE: 44761500 -414.794 11.9864 166.598 11.9864 -104.533 293.347 166.598 293.347 -149.158 GPRESSURE: 44761500 -340.057 -9.99995 158.408 -26.5719 -218.729 291.105 120.702 156.499 -93.0782 PRESSAVG: 44761500 55.7705 60.1069 7.71248 60.1069 34.5902 -44.8251 7.71248 -44.8251 -3.20317 GPRESSAVG: 44761500 54.4367 61.7536 11.527 61.0031 34.6231 -43.5068 7.17682 -46.4162 -2.55173 TIMING: 44761500 CPU: 32251.7, 0.00892579/step Wall: 32251.7, 0.00892579/step, 12.9883 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44761500 1912.9428 10311.2928 6875.4375 87.4410 -67759.4517 -575.4949 0.0000 0.0000 22001.0032 -27146.8293 310.9073 -49147.8325 -26976.1783 310.4858 -222.8284 -217.2883 310870.6285 29.0525 28.8361 PRESSURE: 44762000 25.4275 -59.1851 -19.6284 -59.1851 -98.787 -70.5032 -19.6284 -70.5032 -248.69 GPRESSURE: 44762000 -70.9308 -41.7235 -36.1031 -47.847 30.5354 -180.327 -118.994 10.9573 -200.406 PRESSAVG: 44762000 -28.6508 47.55 24.944 47.55 56.5758 -48.5785 24.944 -48.5785 -5.67162 GPRESSAVG: 44762000 -29.1922 47.0333 24.1157 46.7317 58.9059 -49.4635 23.9596 -47.5816 -5.68853 TIMING: 44762000 CPU: 32256.1, 0.00893609/step Wall: 32256.1, 0.00893609/step, 13.002 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44762000 1856.9229 10232.4212 6901.3529 89.3153 -67895.5710 -511.2093 0.0000 0.0000 21935.1035 -27391.6645 309.9760 -49326.7680 -27211.0203 309.3611 -107.3500 -80.2670 309478.7742 7.4178 8.0084 LDB: ============= START OF LOAD BALANCING ============== 32259 LDB: ============== END OF LOAD BALANCING =============== 32259 LDB: =============== DONE WITH MIGRATION ================ 32259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32259.3 LDB: Largest compute 2543 load 0.038280 is 12.7% of average load 0.300437 LDB: Average compute 0.011397 is 3.8% of average load 0.300437 LDB: TIME 32259.3 LOAD: AVG 0.300437 MAX 0.33027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32259.3 LOAD: AVG 0.300437 MAX 0.33027 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32259.3 LOAD: AVG 0.300437 MAX 0.318264 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32259.3 LDB: =============== DONE WITH MIGRATION ================ 32259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44762500 -139.635 -243.627 -201.786 -243.627 -265.361 -40.5928 -201.786 -40.5928 -244.954 GPRESSURE: 44762500 24.9929 -166.876 -298.834 -117.413 -343.311 -147.034 -136.895 12.9902 -257.333 PRESSAVG: 44762500 -73.6592 -3.17856 -20.1645 -3.17856 0.530556 -95.3868 -20.1645 -95.3868 16.0815 GPRESSAVG: 44762500 -73.4828 -3.18428 -18.1786 -3.89056 3.23499 -94.9726 -20.2933 -96.4822 15.7212 TIMING: 44762500 CPU: 32260.6, 0.00892215/step Wall: 32260.6, 0.00892215/step, 12.9805 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44762500 1813.3875 10306.4195 6994.1311 88.8429 -67870.3708 -569.6137 0.0000 0.0000 21991.3397 -27245.8638 310.7707 -49237.2035 -27071.9630 308.1443 -216.6499 -191.8835 310408.4636 -19.0157 -18.1755 PRESSURE: 44763000 526.144 57.3456 -89.8022 57.3456 -277.367 17.8577 -89.8022 17.8577 176.58 GPRESSURE: 44763000 353.928 52.9705 -152.748 46.4857 -142.274 116.189 -39.6269 123.523 305.416 PRESSAVG: 44763000 -38.3238 -39.7857 27.2365 -39.7857 48.7644 24.3034 27.2365 24.3034 5.04622 GPRESSAVG: 44763000 -34.3074 -39.7228 28.0599 -38.0137 48.7868 25.072 26.1067 24.5712 4.48146 TIMING: 44763000 CPU: 32265.1, 0.00901894/step Wall: 32265.1, 0.00901894/step, 13.12 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44763000 1855.5411 10490.1191 6887.8571 79.1873 -68034.8396 -551.6654 0.0000 0.0000 22088.4696 -27185.3307 312.1433 -49273.8003 -27005.7757 309.3681 141.7855 172.3570 309682.5411 5.1623 6.3203 PRESSURE: 44763500 176.447 -290.927 36.4098 -290.927 709.904 -76.0651 36.4098 -76.0651 -257.661 GPRESSURE: 44763500 245.753 -408.696 -46.8667 -97.7326 515.217 -299.604 -112.006 -118.627 -94.5332 PRESSAVG: 44763500 42.1508 -12.4028 -6.402 -12.4028 17.8142 19.1426 -6.402 19.1426 -18.3756 GPRESSAVG: 44763500 40.9491 -13.0288 -6.85148 -12.8564 18.2678 15.3851 -6.55858 17.7371 -18.8823 TIMING: 44763500 CPU: 32269.6, 0.0089483/step Wall: 32269.6, 0.0089483/step, 13.016 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44763500 1881.2932 10277.7254 6848.2418 81.6175 -67733.1359 -548.3998 0.0000 0.0000 21935.0977 -27257.5601 309.9759 -49192.6578 -27084.6690 309.8599 209.5632 222.1457 310919.6601 13.8631 13.4449 LDB: ============= START OF LOAD BALANCING ============== 32273.3 LDB: ============== END OF LOAD BALANCING =============== 32273.3 LDB: =============== DONE WITH MIGRATION ================ 32273.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32273.7 LDB: Largest compute 280 load 0.038297 is 12.7% of average load 0.301230 LDB: Average compute 0.011354 is 3.8% of average load 0.301230 LDB: TIME 32273.7 LOAD: AVG 0.30123 MAX 0.32746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32273.7 LOAD: AVG 0.30123 MAX 0.32746 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32273.7 LOAD: AVG 0.30123 MAX 0.318678 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32273.7 LDB: =============== DONE WITH MIGRATION ================ 32273.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44764000 -256.815 27.8552 176.322 27.8552 -254.824 36.2822 176.322 36.2822 127.608 GPRESSURE: 44764000 -269.83 -13.1895 138.136 0.737334 -228.283 60.7975 267.765 108.099 196.919 PRESSAVG: 44764000 -6.63349 17.6554 27.4699 17.6554 11.0089 -7.77653 27.4699 -7.77653 -16.9972 GPRESSAVG: 44764000 -8.08134 17.228 29.5875 18.3993 10.024 -6.55475 27.7572 -9.42998 -16.6401 TIMING: 44764000 CPU: 32274.1, 0.0089441/step Wall: 32274.1, 0.0089441/step, 13.0087 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44764000 1825.5731 10300.5113 6953.3881 85.0989 -67548.8778 -691.1098 0.0000 0.0000 21769.1415 -27306.2747 307.6307 -49075.4161 -27144.0860 309.3165 -128.0102 -100.3982 311309.1360 -4.2073 -4.8991 PRESSURE: 44764500 294.615 -396.875 264.827 -396.875 -126.521 131.774 264.827 131.774 182.068 GPRESSURE: 44764500 513.508 -447.075 249.843 -462.888 -138.243 321.124 307.868 106.223 102.612 PRESSAVG: 44764500 21.7485 -2.13276 -7.75236 -2.13276 -15.404 10.9124 -7.75236 10.9124 -8.40588 GPRESSAVG: 44764500 22.1825 -2.32115 -11.3895 -3.02992 -16.076 8.89488 -6.42148 12.3267 -9.12533 TIMING: 44764500 CPU: 32278.5, 0.00890465/step Wall: 32278.5, 0.00890465/step, 12.9501 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44764500 1812.7582 10298.8240 6915.3517 87.2316 -67569.4738 -711.5788 0.0000 0.0000 21902.1175 -27264.7696 309.5099 -49166.8871 -27092.3810 309.0100 116.7209 159.2924 312053.7115 -0.6871 -1.0063 PRESSURE: 44765000 -288.434 -2.92768 342.188 -2.92768 214.968 -157.401 342.188 -157.401 -436.918 GPRESSURE: 44765000 -62.1445 -54.4032 342.801 -84.2561 93.4365 -166.84 20.8689 29.354 -413.605 PRESSAVG: 44765000 -67.3822 10.6344 21.0008 10.6344 -3.32361 3.37895 21.0008 3.37895 -7.44583 GPRESSAVG: 44765000 -68.3241 11.1452 21.5585 9.02833 -2.20112 3.26664 20.1665 0.911986 -6.58412 TIMING: 44765000 CPU: 32283, 0.00890925/step Wall: 32283, 0.00890925/step, 12.9555 hours remaining, 3750.468750 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: 44765000 1892.5976 10235.3051 6913.8541 78.3583 -67637.7694 -607.4481 0.0000 0.0000 21956.9190 -27168.1833 310.2843 -49125.1024 -26997.2819 309.5675 -170.1280 -127.4376 312744.4702 -26.0506 -25.7031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44765000 WRITING COORDINATES TO DCD FILE AT STEP 44765000 WRITING COORDINATES TO RESTART FILE AT STEP 44765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44765000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 32287.7 LDB: ============== END OF LOAD BALANCING =============== 32287.7 LDB: =============== DONE WITH MIGRATION ================ 32287.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32288.1 LDB: Largest compute 280 load 0.037920 is 12.6% of average load 0.300287 LDB: Average compute 0.011322 is 3.8% of average load 0.300287 LDB: TIME 32288.1 LOAD: AVG 0.300287 MAX 0.318146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32288.1 LOAD: AVG 0.300287 MAX 0.318146 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32288.1 LOAD: AVG 0.300287 MAX 0.318146 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32288.1 LDB: =============== DONE WITH MIGRATION ================ 32288.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44765500 -1025.89 -213.962 153.969 -213.962 -725.519 479.778 153.969 479.778 -1138.5 GPRESSURE: 44765500 -940.908 -241.209 0.475066 -232.71 -708.678 475.15 67.8589 449.508 -1219.58 PRESSAVG: 44765500 32.0428 3.51148 -65.2735 3.51148 -13.5355 -12.8424 -65.2735 -12.8424 -29.1878 GPRESSAVG: 44765500 31.48 3.29218 -65.4686 4.76848 -11.9648 -13.6511 -63.5535 -11.1406 -28.7621 TIMING: 44765500 CPU: 32287.6, 0.00916768/step Wall: 32287.6, 0.00916768/step, 13.3301 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44765500 1912.9240 10508.2886 6879.6101 72.2279 -67452.5617 -850.1918 0.0000 0.0000 21972.1235 -26957.5794 310.4992 -48929.7028 -26793.8825 311.2570 -963.3031 -956.3877 312280.3105 -3.5601 -3.0823 PRESSURE: 44766000 -12.7166 -349.198 208.136 -349.198 107.924 150.136 208.136 150.136 350.726 GPRESSURE: 44766000 -35.6162 -62.976 202.073 -165.97 278.048 153.099 265.277 230.578 281.08 PRESSAVG: 44766000 -8.71057 84.6564 1.44183 84.6564 82.8149 54.7376 1.44183 54.7376 3.35589 GPRESSAVG: 44766000 -11.5977 84.9876 2.34525 86.1561 83.6312 53.8895 1.75804 53.1524 3.65841 TIMING: 44766000 CPU: 32292, 0.00894232/step Wall: 32292, 0.00894232/step, 13.0011 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44766000 1935.9662 10337.9934 6949.3097 93.6828 -67608.9999 -687.3052 0.0000 0.0000 22218.4006 -26760.9523 313.9794 -48979.3529 -26581.5360 312.8417 148.6444 174.5037 311477.8839 25.8201 25.2306 PRESSURE: 44766500 528.455 132.694 113.105 132.694 -48.8303 -335.778 113.105 -335.778 -68.4951 GPRESSURE: 44766500 644.637 -19.2354 105.397 145.096 -84.8067 -235.069 55.8546 -215.65 -80.1694 PRESSAVG: 44766500 23.52 49.8978 -14.645 49.8978 -13.8763 -24.3296 -14.645 -24.3296 14.4397 GPRESSAVG: 44766500 23.8074 50.7073 -14.2831 50.9016 -16.4535 -23.1421 -14.2428 -25.4705 14.3025 TIMING: 44766500 CPU: 32296.5, 0.00888029/step Wall: 32296.5, 0.00888029/step, 12.9097 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44766500 1830.2430 10438.0935 6934.8336 92.0514 -67552.1564 -633.7797 0.0000 0.0000 22028.1542 -26862.5604 311.2910 -48890.7146 -26685.8782 312.2949 137.0431 159.8870 312446.5157 8.0278 7.2188 LDB: ============= START OF LOAD BALANCING ============== 32302 LDB: ============== END OF LOAD BALANCING =============== 32302 LDB: =============== DONE WITH MIGRATION ================ 32302 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32302.3 LDB: Largest compute 280 load 0.036721 is 12.2% of average load 0.301022 LDB: Average compute 0.011334 is 3.8% of average load 0.301022 LDB: TIME 32302.3 LOAD: AVG 0.301022 MAX 0.326036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32302.3 LOAD: AVG 0.301022 MAX 0.326036 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32302.3 LOAD: AVG 0.301022 MAX 0.319074 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32302.3 LDB: =============== DONE WITH MIGRATION ================ 32302.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44767000 -430.075 145.146 349.164 145.146 24.3329 -187.082 349.164 -187.082 -208.364 GPRESSURE: 44767000 -324.941 174.982 118.594 80.1314 -5.44803 -277.999 521.458 -419.315 -148.782 PRESSAVG: 44767000 43.9647 -13.3968 -26.887 -13.3968 13.5397 -46.8503 -26.887 -46.8503 12.7255 GPRESSAVG: 44767000 42.5932 -13.277 -27.4655 -14.0387 12.9071 -48.4933 -27.5359 -48.2837 13.3331 TIMING: 44767000 CPU: 32300.9, 0.00890722/step Wall: 32300.9, 0.00890722/step, 12.9476 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44767000 1919.9407 10309.0047 6980.8767 82.7938 -67634.2054 -799.9836 0.0000 0.0000 22143.2822 -26998.2909 312.9179 -49141.5731 -26822.0051 311.6187 -204.7019 -159.7236 311703.7740 23.4099 22.9445 PRESSURE: 44767500 -423.337 31.6536 -214.064 31.6536 267.185 110.767 -214.064 110.767 268.867 GPRESSURE: 44767500 -559.393 108.057 -154.756 141.016 373.495 91.074 -132.703 -139.213 328.375 PRESSAVG: 44767500 17.8168 3.7813 54.3972 3.7813 -2.14994 23.7291 54.3972 23.7291 -8.76127 GPRESSAVG: 44767500 18.3456 4.4768 55.8171 2.77699 -2.41282 23.8331 52.2929 22.299 -9.54338 TIMING: 44767500 CPU: 32305.4, 0.00896795/step Wall: 32305.4, 0.00896795/step, 13.0347 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44767500 1861.3837 10331.0259 6930.2308 92.5592 -67324.3168 -788.6838 0.0000 0.0000 21901.6129 -26996.1882 309.5028 -48897.8011 -26822.2873 311.0826 37.5715 47.4923 310895.3529 2.3019 2.1298 PRESSURE: 44768000 244.352 111.141 -280.509 111.141 304.771 -177.516 -280.509 -177.516 405.716 GPRESSURE: 44768000 182.532 196.108 -378.494 48.2127 348.556 -292.465 -268.896 -195.504 472.188 PRESSAVG: 44768000 -13.7365 -5.32418 -59.9642 -5.32418 28.3672 35.0685 -59.9642 35.0685 -26.6202 GPRESSAVG: 44768000 -13.6601 -7.18751 -61.4439 -5.14748 28.3187 34.8696 -57.5715 34.8962 -26.3456 TIMING: 44768000 CPU: 32309.9, 0.00903986/step Wall: 32309.9, 0.00903986/step, 13.1379 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44768000 1850.5232 10433.8340 6972.0067 79.2268 -67827.5932 -526.6129 0.0000 0.0000 21893.6087 -27125.0066 309.3896 -49018.6153 -26954.1003 311.2237 318.2796 334.4252 310200.4007 -3.9965 -3.8956 PRESSURE: 44768500 -265.262 -155.382 -113.753 -155.382 -213.875 -320.676 -113.753 -320.676 -284.674 GPRESSURE: 44768500 -260.816 -105.977 28.9718 -233.992 -168.578 -306.624 94.0207 -81.529 -247.509 PRESSAVG: 44768500 -73.3402 13.722 -20.9581 13.722 81.5304 32.0054 -20.9581 32.0054 12.2916 GPRESSAVG: 44768500 -74.5895 12.4103 -20.2869 16.1673 82.7971 30.1252 -20.9256 34.0799 12.1501 TIMING: 44768500 CPU: 32314.5, 0.00923622/step Wall: 32314.5, 0.00923622/step, 13.422 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44768500 1896.3270 10279.2257 6949.4932 85.0860 -67662.6748 -762.2279 0.0000 0.0000 21958.5382 -27256.2328 310.3072 -49214.7709 -27083.6889 310.5870 -254.6037 -225.6342 311033.0179 6.8272 6.7859 LDB: ============= START OF LOAD BALANCING ============== 32316.5 LDB: ============== END OF LOAD BALANCING =============== 32316.5 LDB: =============== DONE WITH MIGRATION ================ 32316.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32316.9 LDB: Largest compute 280 load 0.039928 is 13.3% of average load 0.301187 LDB: Average compute 0.011348 is 3.8% of average load 0.301187 LDB: TIME 32316.9 LOAD: AVG 0.301187 MAX 0.333017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32316.9 LOAD: AVG 0.301187 MAX 0.333017 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32316.9 LOAD: AVG 0.301187 MAX 0.319242 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32316.9 LDB: =============== DONE WITH MIGRATION ================ 32316.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44769000 474.342 4.16313 -449.575 4.16313 365.075 105.822 -449.575 105.822 -27.7156 GPRESSURE: 44769000 382.409 67.6828 -383.457 -32.6059 410.803 -9.07316 -408.353 248.683 17.2692 PRESSAVG: 44769000 -26.3606 -33.4729 -2.77575 -33.4729 74.6621 -17.1198 -2.77575 -17.1198 1.89414 GPRESSAVG: 44769000 -25.7179 -34.3275 -2.82407 -33.6814 75.0648 -18.4261 -4.49341 -19.5247 1.61728 TIMING: 44769000 CPU: 32319.1, 0.00903207/step Wall: 32319.1, 0.00903207/step, 13.1241 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44769000 1837.4918 10354.7160 6888.0512 91.3442 -67446.5292 -770.4234 0.0000 0.0000 21960.1493 -27085.2001 310.3300 -49045.3494 -26913.8495 310.1293 270.5672 270.1604 311077.4535 16.7319 16.9881 PRESSURE: 44769500 -280.098 -439.056 -173.895 -439.056 51.5661 -116.105 -173.895 -116.105 -287.568 GPRESSURE: 44769500 -253.311 -280.751 -272.377 -245.394 69.9852 -153.938 -120.126 200.208 -299.403 PRESSAVG: 44769500 -24.2252 -60.6638 -9.52905 -60.6638 51.3403 11.9079 -9.52905 11.9079 -8.4769 GPRESSAVG: 44769500 -22.2489 -59.0052 -9.36196 -58.6268 50.2983 13.3664 -8.58101 10.3866 -7.84943 TIMING: 44769500 CPU: 32323.5, 0.00895608/step Wall: 32323.5, 0.00895608/step, 13.0124 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44769500 1908.3662 10374.4272 6920.8966 84.6322 -67810.7220 -690.7171 0.0000 0.0000 22006.2279 -27206.8889 310.9811 -49213.1168 -27028.2771 310.9306 -172.0333 -160.9096 310917.8269 6.2127 6.7333 PRESSURE: 44770000 -383.056 464.07 105.286 464.07 -590.112 30.6428 105.286 30.6428 -50.8525 GPRESSURE: 44770000 -477.345 306.3 40.9449 437.981 -477.886 43.5454 86.393 72.5868 -38.7406 PRESSAVG: 44770000 91.7552 -4.74255 -41.2769 -4.74255 -35.6766 45.394 -41.2769 45.394 -5.44567 GPRESSAVG: 44770000 93.1091 -5.18339 -40.6991 -5.09253 -37.2189 47.6163 -42.5499 46.1389 -6.40942 TIMING: 44770000 CPU: 32328, 0.00898663/step Wall: 32328, 0.00898664/step, 13.0556 hours remaining, 3750.468750 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: 44770000 1889.8921 10274.2920 6900.8375 84.8511 -67671.0294 -771.9207 0.0000 0.0000 21985.7442 -27307.3332 310.6917 -49293.0773 -27135.0621 309.7139 -341.3401 -331.3239 310960.1923 16.8776 16.4936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44770000 WRITING COORDINATES TO DCD FILE AT STEP 44770000 WRITING COORDINATES TO RESTART FILE AT STEP 44770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44770000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 32330.9 LDB: ============== END OF LOAD BALANCING =============== 32330.9 LDB: =============== DONE WITH MIGRATION ================ 32330.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32331.2 LDB: Largest compute 2539 load 0.038226 is 12.6% of average load 0.302200 LDB: Average compute 0.011373 is 3.8% of average load 0.302200 LDB: TIME 32331.2 LOAD: AVG 0.3022 MAX 0.325453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32331.3 LOAD: AVG 0.3022 MAX 0.325453 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32331.3 LOAD: AVG 0.3022 MAX 0.319791 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32331.3 LDB: =============== DONE WITH MIGRATION ================ 32331.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44770500 318.871 -17.2629 -49.5684 -17.2629 -75.0854 -260.236 -49.5684 -260.236 -532.967 GPRESSURE: 44770500 441.653 26.2829 -169.061 -79.1281 8.16601 -352.937 84.8061 127.901 -667.784 PRESSAVG: 44770500 -1.88997 37.1643 39.2224 37.1643 28.7594 -15.1615 39.2224 -15.1615 3.77026 GPRESSAVG: 44770500 -3.09183 37.9829 38.7851 37.1714 28.3759 -15.9009 39.1098 -16.1181 5.47926 TIMING: 44770500 CPU: 32332.5, 0.00897229/step Wall: 32332.5, 0.00897229/step, 13.0335 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44770500 1837.7888 10369.9927 6870.2583 88.6306 -67762.0126 -668.3267 0.0000 0.0000 21875.4849 -27388.1841 309.1335 -49263.6690 -27223.6993 309.6370 -96.3939 -72.6550 310856.2185 10.2132 10.2544 PRESSURE: 44771000 217.475 -240.664 408.509 -240.664 136.802 -97.5706 408.509 -97.5706 747.603 GPRESSURE: 44771000 207.439 -100.778 220.808 -285.988 117.168 119.124 339.618 -286.888 847.68 PRESSAVG: 44771000 -35.5965 60.1802 -7.68708 60.1802 -7.7366 45.8733 -7.68708 45.8733 39.7064 GPRESSAVG: 44771000 -34.4343 59.8027 -7.73196 59.1572 -7.55847 45.815 -6.85617 47.7589 40.4755 TIMING: 44771000 CPU: 32337, 0.00898524/step Wall: 32337, 0.00898524/step, 13.0511 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44771000 1868.9084 10258.0322 6904.3534 99.4425 -67893.8209 -486.7150 0.0000 0.0000 21884.6671 -27365.1324 309.2633 -49249.7995 -27202.6333 309.3124 367.2932 390.7623 310089.9998 -1.2089 -0.5058 PRESSURE: 44771500 -282.854 377.405 221 377.405 -134.052 106.403 221 106.403 -119.73 GPRESSURE: 44771500 -129.81 236.374 234.183 394.095 3.19233 254.067 -9.46956 -76.8822 -304.936 PRESSAVG: 44771500 36.9692 21.3911 2.83664 21.3911 -23.7556 59.7725 2.83664 59.7725 -4.75753 GPRESSAVG: 44771500 37.0637 21.5741 2.01418 20.6409 -22.987 60.1688 -0.539495 61.7137 -3.37007 TIMING: 44771500 CPU: 32341.5, 0.00894504/step Wall: 32341.5, 0.00894504/step, 12.9914 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44771500 1857.3538 10324.9145 6900.7083 76.0290 -67727.2233 -666.1277 0.0000 0.0000 21719.7413 -27514.6042 306.9326 -49234.3455 -27340.1635 309.0611 -178.8788 -143.8513 311066.8960 2.8187 3.5689 LDB: ============= START OF LOAD BALANCING ============== 32345.2 LDB: ============== END OF LOAD BALANCING =============== 32345.2 LDB: =============== DONE WITH MIGRATION ================ 32345.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32345.6 LDB: Largest compute 2543 load 0.038485 is 12.8% of average load 0.300587 LDB: Average compute 0.011337 is 3.8% of average load 0.300587 LDB: TIME 32345.6 LOAD: AVG 0.300587 MAX 0.327659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32345.6 LOAD: AVG 0.300587 MAX 0.327659 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32345.6 LOAD: AVG 0.300587 MAX 0.318612 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32345.6 LDB: =============== DONE WITH MIGRATION ================ 32345.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44772000 170.41 -89.1524 -134.4 -89.1524 554.159 376.405 -134.4 376.405 235.104 GPRESSURE: 44772000 383.979 -148.122 -126.036 -47.3194 502.89 435.52 -291.89 280.099 139.151 PRESSAVG: 44772000 -6.47881 66.7763 4.09918 66.7763 -33.5964 -5.80775 4.09918 -5.80775 24.8237 GPRESSAVG: 44772000 -7.09616 68.6156 3.68169 64.8911 -34.4135 -5.89555 3.29084 -2.75718 24.3342 TIMING: 44772000 CPU: 32346, 0.00895903/step Wall: 32346, 0.00895903/step, 13.0105 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44772000 1880.7955 10277.5828 6893.9284 87.8101 -67802.4907 -512.5090 0.0000 0.0000 21792.3494 -27382.5336 307.9587 -49174.8830 -27224.4883 309.4773 319.8910 342.0064 309254.1236 -5.0839 -5.7251 PRESSURE: 44772500 43.3887 338.247 -53.8928 338.247 -171.574 72.0665 -53.8928 72.0665 -190.559 GPRESSURE: 44772500 -14.4793 295.346 -52.9932 210.917 -208.67 119.086 -24.981 39.1458 -106.359 PRESSAVG: 44772500 -40.4767 22.8142 14.1369 22.8142 -22.0917 1.97401 14.1369 1.97401 -13.5094 GPRESSAVG: 44772500 -41.2953 23.4768 13.2038 23.3569 -22.4936 3.5786 13.9513 0.511646 -12.7114 TIMING: 44772500 CPU: 32350.4, 0.00888066/step Wall: 32350.4, 0.00888066/step, 12.8955 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44772500 1908.2860 10412.8014 6858.6996 87.3531 -67918.0466 -543.6788 0.0000 0.0000 21841.9898 -27352.5955 308.6602 -49194.5852 -27177.7749 310.6084 -106.2481 -109.8363 309781.0327 -25.3593 -25.5001 PRESSURE: 44773000 -663.079 -210.022 -2.79858 -210.022 -440.405 216.267 -2.79858 216.267 -150.033 GPRESSURE: 44773000 -598.277 -46.4631 105.035 -187.281 -393.102 386.826 156.788 174.159 -172.059 PRESSAVG: 44773000 39.7658 -44.58 -47.5851 -44.58 42.5144 6.37797 -47.5851 6.37797 -10.0927 GPRESSAVG: 44773000 40.1342 -45.2499 -46.886 -43.4133 43.6572 5.02563 -47.8199 7.67043 -9.54397 TIMING: 44773000 CPU: 32354.8, 0.00889701/step Wall: 32354.8, 0.00889701/step, 12.918 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44773000 1905.2221 10325.0970 6899.3267 87.4948 -67957.8776 -466.1096 0.0000 0.0000 22004.4372 -27202.4094 310.9558 -49206.8467 -27033.7546 310.0578 -417.8390 -387.8128 310399.7560 24.0625 24.7492 LDB: ============= START OF LOAD BALANCING ============== 32359.5 LDB: ============== END OF LOAD BALANCING =============== 32359.5 LDB: =============== DONE WITH MIGRATION ================ 32359.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32359.8 LDB: Largest compute 280 load 0.036801 is 12.3% of average load 0.299913 LDB: Average compute 0.011351 is 3.8% of average load 0.299913 LDB: TIME 32359.8 LOAD: AVG 0.299913 MAX 0.322765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32359.8 LOAD: AVG 0.299913 MAX 0.322765 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32359.8 LOAD: AVG 0.299913 MAX 0.317803 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32359.8 LDB: =============== DONE WITH MIGRATION ================ 32359.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44773500 266.045 -67.6001 94.9936 -67.6001 169.319 -206.504 94.9936 -206.504 466.197 GPRESSURE: 44773500 177.204 -253.367 158.569 -28.822 194.829 -222.551 133.107 -251.086 643.874 PRESSAVG: 44773500 30.4042 8.07056 49.9252 8.07056 -72.6422 25.4122 49.9252 25.4122 24.374 GPRESSAVG: 44773500 29.5668 10.5629 50.0341 9.29599 -73.1581 25.0707 50.612 25.7372 23.9022 TIMING: 44773500 CPU: 32359.3, 0.00893062/step Wall: 32359.3, 0.00893062/step, 12.9655 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44773500 1815.6387 10348.8800 6869.5719 86.4557 -67931.9667 -565.0682 0.0000 0.0000 21980.5672 -27395.9213 310.6185 -49376.4885 -27216.5383 309.4568 300.5199 338.6356 309380.2654 -5.9546 -6.5630 PRESSURE: 44774000 715.191 -128.005 30.2899 -128.005 -224.749 -35.0923 30.2899 -35.0923 163.648 GPRESSURE: 44774000 618.149 -83.6303 -66.5469 -124.299 -87.5112 -222.76 80.4004 263.72 201.241 PRESSAVG: 44774000 13.062 -22.5983 64.5061 -22.5983 0.442043 19.8827 64.5061 19.8827 14.6957 GPRESSAVG: 44774000 13.3647 -21.9638 62.9026 -25.2116 -0.421044 22.0398 64.384 19.9464 16.3317 TIMING: 44774000 CPU: 32363.8, 0.00892321/step Wall: 32363.8, 0.00892321/step, 12.9535 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44774000 1800.1613 10334.0520 6948.3917 83.1144 -67853.9103 -638.2792 0.0000 0.0000 22160.7609 -27165.7092 313.1649 -49326.4702 -26993.1475 310.1166 218.0301 243.9595 310868.3008 9.3999 9.7585 PRESSURE: 44774500 -12.5294 203.968 11.0964 203.968 -46.8396 -201.185 11.0964 -201.185 244.24 GPRESSURE: 44774500 -16.475 348.29 142.096 163.537 43.7483 -117.094 4.37615 -323.074 310.927 PRESSAVG: 44774500 -93.4388 21.347 71.8624 21.347 68.9344 -38.085 71.8624 -38.085 7.50377 GPRESSAVG: 44774500 -93.2208 21.6656 72.2444 23.8935 68.3542 -38.3656 70.1681 -37.4997 8.61236 TIMING: 44774500 CPU: 32368.2, 0.00891613/step Wall: 32368.2, 0.00891613/step, 12.942 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44774500 1854.1847 10294.8944 6900.3763 92.9165 -67706.1748 -497.8710 0.0000 0.0000 21957.7297 -27103.9442 310.2958 -49061.6739 -26927.2348 310.0207 61.6237 112.7333 310583.1164 -5.6669 -5.4181 LDB: ============= START OF LOAD BALANCING ============== 32373.8 LDB: ============== END OF LOAD BALANCING =============== 32373.8 LDB: =============== DONE WITH MIGRATION ================ 32373.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32374.1 LDB: Largest compute 280 load 0.038922 is 12.9% of average load 0.301331 LDB: Average compute 0.011356 is 3.8% of average load 0.301331 LDB: TIME 32374.1 LOAD: AVG 0.301331 MAX 0.327756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32374.1 LOAD: AVG 0.301331 MAX 0.327756 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32374.1 LOAD: AVG 0.301331 MAX 0.319184 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32374.1 LDB: =============== DONE WITH MIGRATION ================ 32374.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44775000 -154.655 -192.479 372.643 -192.479 -196.436 70.9351 372.643 70.9351 208.502 GPRESSURE: 44775000 -57.0035 -170.672 491.996 -162.484 -186.345 -21.8125 309.758 271.217 210.453 PRESSAVG: 44775000 16.1288 10.8835 23.7469 10.8835 25.8032 -24.5415 23.7469 -24.5415 -2.0957 GPRESSAVG: 44775000 17.166 10.2386 23.5934 10.1584 25.1292 -24.7575 23.2536 -24.1074 -1.79928 TIMING: 44775000 CPU: 32372.7, 0.00900007/step Wall: 32372.7, 0.00900007/step, 13.0626 hours remaining, 3750.468750 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: 44775000 1910.6186 10344.0394 6940.8515 87.8529 -67555.3224 -650.2752 0.0000 0.0000 21736.8425 -27185.3926 307.1743 -48922.2351 -27015.7227 310.2078 -47.5296 -10.9649 311488.9816 13.2788 13.4986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44775000 WRITING COORDINATES TO DCD FILE AT STEP 44775000 WRITING COORDINATES TO RESTART FILE AT STEP 44775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44775500 504.068 -276.059 334.256 -276.059 -288.867 -195.032 334.256 -195.032 -175.526 GPRESSURE: 44775500 269.377 -382.076 256.056 -202.591 -36.9588 -158.342 358.378 -136.073 -176.96 PRESSAVG: 44775500 -38.1082 51.1737 31.5556 51.1737 23.0469 -3.60334 31.5556 -3.60334 0.0781639 GPRESSAVG: 44775500 -39.4376 50.3666 31.4273 53.8926 22.2989 -4.73535 31.1288 -4.84846 0.58589 TIMING: 44775500 CPU: 32377.3, 0.00908756/step Wall: 32377.3, 0.00908756/step, 13.1883 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44775500 1851.1032 10327.7053 6926.4509 89.8848 -67764.4321 -601.8363 0.0000 0.0000 21976.3164 -27194.8078 310.5584 -49171.1242 -27024.0468 309.8535 13.2250 18.4863 312139.0207 -4.9944 -5.5176 PRESSURE: 44776000 -105.596 237.725 -88.3995 237.725 -309.973 264.376 -88.3995 264.376 49.42 GPRESSURE: 44776000 -55.2124 66.9208 -56.9453 136.433 -252.947 312.679 -166.253 293.814 -10.945 PRESSAVG: 44776000 -10.4885 73.5413 17.5072 73.5413 44.073 0.331347 17.5072 0.331347 4.63782 GPRESSAVG: 44776000 -9.86246 75.5074 18.2794 70.6244 43.0284 -0.124185 17.6166 -0.798566 4.84056 TIMING: 44776000 CPU: 32381.8, 0.00902904/step Wall: 32381.8, 0.00902904/step, 13.1021 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44776000 1899.9402 10325.3959 6932.8250 73.6488 -67781.3234 -636.4684 0.0000 0.0000 21815.1781 -27370.8040 308.2813 -49185.9821 -27206.6839 309.8692 -122.0499 -106.3682 311780.9844 12.7408 12.6688 PRESSURE: 44776500 -774.878 170.673 585.101 170.673 71.3276 19.8624 585.101 19.8624 -253.383 GPRESSURE: 44776500 -646.275 173.89 467.649 329.647 -45.9468 -3.69089 527.572 -54.1125 -181.087 PRESSAVG: 44776500 -13.0846 -7.38769 -45.4093 -7.38769 47.6699 -29.6244 -45.4093 -29.6244 14.3712 GPRESSAVG: 44776500 -13.6274 -6.57228 -46.3194 -8.32149 46.0597 -30.9993 -46.3393 -30.0331 13.4256 TIMING: 44776500 CPU: 32386.3, 0.00896662/step Wall: 32386.3, 0.00896662/step, 13.0103 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44776500 1862.2325 10366.2779 6912.9537 85.6555 -67758.8969 -702.3196 0.0000 0.0000 21700.0145 -27534.0824 306.6539 -49234.0970 -27365.8449 308.0560 -318.9779 -291.1028 310781.2596 16.3188 15.2860 LDB: ============= START OF LOAD BALANCING ============== 32388.2 LDB: ============== END OF LOAD BALANCING =============== 32388.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32388.2 LDB: ============= START OF LOAD BALANCING ============== 32388.6 LDB: Largest compute 280 load 0.040609 is 13.5% of average load 0.300339 LDB: Average compute 0.011360 is 3.8% of average load 0.300339 LDB: TIME 32388.6 LOAD: AVG 0.300339 MAX 0.327632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32388.6 LOAD: AVG 0.300339 MAX 0.327632 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32388.6 LOAD: AVG 0.300339 MAX 0.31815 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32388.6 LDB: =============== DONE WITH MIGRATION ================ 32388.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44777000 -213.461 -328.724 -17.3325 -328.724 398.667 -334.912 -17.3325 -334.912 238.416 GPRESSURE: 44777000 8.10684 -246.798 49.8689 -289.279 356.857 -148.306 158.703 -372.557 90.1242 PRESSAVG: 44777000 -39.869 -20.5806 -45.2075 -20.5806 -9.18007 -17.4749 -45.2075 -17.4749 0.456332 GPRESSAVG: 44777000 -37.6326 -19.1289 -46.1794 -19.2038 -10.212 -17.6541 -45.6221 -18.6253 0.280132 TIMING: 44777000 CPU: 32390.8, 0.00897927/step Wall: 32390.8, 0.00897927/step, 13.0274 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44777000 1880.0132 10297.0655 6893.8578 86.0146 -67890.5775 -568.1374 0.0000 0.0000 22125.1591 -27176.6046 312.6618 -49301.7637 -26996.8993 309.3112 141.2072 151.6959 311799.1500 -16.1976 -15.8548 PRESSURE: 44777500 -879.428 74.66 330.267 74.66 148.356 228.358 330.267 228.358 -31.2805 GPRESSURE: 44777500 -624.487 60.928 253.103 -24.3423 81.5272 229.968 325.564 125.98 -123.888 PRESSAVG: 44777500 -5.43707 -23.2821 -6.80122 -23.2821 -22.8019 18.1084 -6.80122 18.1084 21.6947 GPRESSAVG: 44777500 -7.56228 -23.1308 -6.86498 -26.8752 -19.9402 18.6438 -4.43989 19.4965 20.9919 TIMING: 44777500 CPU: 32395.2, 0.00892979/step Wall: 32395.2, 0.00892979/step, 12.9544 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44777500 1854.8692 10357.6124 6877.8049 81.0888 -67662.0643 -688.0200 0.0000 0.0000 22034.9126 -27143.7963 311.3865 -49178.7090 -26966.2865 311.3372 -254.1175 -222.2826 311166.4436 -2.1814 -2.1702 PRESSURE: 44778000 -333.866 103.774 -126.499 103.774 192.86 206.208 -126.499 206.208 -203.327 GPRESSURE: 44778000 -323.86 68.7185 43.7413 -6.30725 58.8003 59.1519 -154.625 39.9965 21.4586 PRESSAVG: 44778000 0.978713 -29.0454 -5.40523 -29.0454 13.6335 -23.6727 -5.40523 -23.6727 -4.93123 GPRESSAVG: 44778000 2.61524 -27.5778 -4.6615 -28.5266 13.7987 -22.7972 -6.97062 -24.404 -4.93164 TIMING: 44778000 CPU: 32399.7, 0.00891045/step Wall: 32399.7, 0.00891045/step, 12.9251 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44778000 1873.3632 10412.4508 6884.9536 85.9684 -67427.4712 -855.4347 0.0000 0.0000 21870.3150 -27155.8548 309.0605 -49026.1698 -26981.9315 310.3842 -114.7772 -81.2005 312167.2449 3.2270 3.8274 LDB: ============= START OF LOAD BALANCING ============== 32402.5 LDB: ============== END OF LOAD BALANCING =============== 32402.5 LDB: =============== DONE WITH MIGRATION ================ 32402.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32402.9 LDB: Largest compute 280 load 0.038976 is 12.9% of average load 0.300991 LDB: Average compute 0.011368 is 3.8% of average load 0.300991 LDB: TIME 32402.9 LOAD: AVG 0.300991 MAX 0.319572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32402.9 LOAD: AVG 0.300991 MAX 0.319572 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32402.9 LOAD: AVG 0.300991 MAX 0.317382 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32402.9 LDB: =============== DONE WITH MIGRATION ================ 32402.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44778500 -9.50579 -155.062 -44.71 -155.062 -225.042 85.7255 -44.71 85.7255 -363.566 GPRESSURE: 44778500 220.534 -221.096 44.2336 -174.171 -454.879 118.642 146.042 79.7558 -281.37 PRESSAVG: 44778500 -32.0364 56.7237 1.76509 56.7237 8.80974 30.1022 1.76509 30.1022 3.17176 GPRESSAVG: 44778500 -33.7055 55.0753 -0.801103 61.6308 8.51545 30.9536 3.07991 27.8892 3.45588 TIMING: 44778500 CPU: 32404.2, 0.00895704/step Wall: 32404.2, 0.00895704/step, 12.9914 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44778500 1854.7130 10501.4796 6881.5424 81.1262 -67737.8514 -716.6286 0.0000 0.0000 21749.5745 -27386.0443 307.3542 -49135.6188 -27220.3679 309.1058 -199.3714 -171.9050 310797.7123 -6.6850 -7.2447 PRESSURE: 44779000 -62.1954 -115.812 -88.7074 -115.812 207.545 -145.457 -88.7074 -145.457 -346.032 GPRESSURE: 44779000 -46.9449 -159.898 -242.351 -136.063 317.992 -257.672 -54.9665 -7.97395 -415.372 PRESSAVG: 44779000 81.149 26.715 16.8137 26.715 -53.5854 28.3151 16.8137 28.3151 12.1161 GPRESSAVG: 44779000 80.0531 26.0049 15.3001 26.3934 -53.4648 28.3844 16.2931 29.6376 11.6512 TIMING: 44779000 CPU: 32408.6, 0.00894315/step Wall: 32408.6, 0.00894315/step, 12.9701 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44779000 1906.8353 10243.4561 6816.3493 81.0833 -67753.8274 -677.2125 0.0000 0.0000 21988.7226 -27394.5933 310.7337 -49383.3159 -27221.0283 308.8146 -66.8943 -48.1083 310799.2376 13.2266 12.7465 PRESSURE: 44779500 -46.693 193.483 -60.145 193.483 -244.344 -102.934 -60.145 -102.934 274.305 GPRESSURE: 44779500 4.17426 -16.2232 -23.971 38.2602 -128.789 -152.451 59.8049 -83.9881 94.1307 PRESSAVG: 44779500 58.0792 42.3362 13.1096 42.3362 -60.0898 -20.5171 13.1096 -20.5171 15.8096 GPRESSAVG: 44779500 56.5434 44.7251 14.2823 42.6315 -61.278 -22.5296 13.7349 -21.8883 17.8881 TIMING: 44779500 CPU: 32413.1, 0.00894727/step Wall: 32413.1, 0.00894727/step, 12.9748 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44779500 1911.0223 10339.1715 6839.3288 76.3424 -67843.5501 -591.2205 0.0000 0.0000 22017.4484 -27251.4573 311.1397 -49268.9057 -27083.5891 310.3490 -5.5772 -10.1613 311258.6469 4.5997 4.3845 LDB: ============= START OF LOAD BALANCING ============== 32416.8 LDB: ============== END OF LOAD BALANCING =============== 32416.8 LDB: =============== DONE WITH MIGRATION ================ 32416.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32417.2 LDB: Largest compute 280 load 0.036640 is 12.1% of average load 0.301884 LDB: Average compute 0.011393 is 3.8% of average load 0.301884 LDB: TIME 32417.2 LOAD: AVG 0.301884 MAX 0.327406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32417.2 LOAD: AVG 0.301884 MAX 0.327406 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32417.2 LOAD: AVG 0.301884 MAX 0.319 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32417.2 LDB: =============== DONE WITH MIGRATION ================ 32417.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44780000 68.8082 -141.291 -389.536 -141.291 70.5157 -14.7781 -389.536 -14.7781 76.7231 GPRESSURE: 44780000 25.3116 -23.6576 -440.305 -251.702 196.072 -64.0933 -203.493 -64.0225 42.1082 PRESSAVG: 44780000 61.2399 6.03689 18.132 6.03689 -52.2101 58.2379 18.132 58.2379 0.046416 GPRESSAVG: 44780000 60.6998 5.98282 16.8532 4.94989 -53.0014 57.7566 19.3442 60.0126 -1.22578 TIMING: 44780000 CPU: 32417.6, 0.00902133/step Wall: 32417.6, 0.00902133/step, 13.0809 hours remaining, 3750.468750 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: 44780000 1919.7623 10473.9802 6867.8667 86.2404 -67647.6173 -553.8955 0.0000 0.0000 21892.8333 -26960.8299 309.3787 -48853.6632 -26781.1399 310.2445 72.0157 87.8307 311012.4206 3.0254 2.1575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44780000 WRITING COORDINATES TO DCD FILE AT STEP 44780000 WRITING COORDINATES TO RESTART FILE AT STEP 44780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44780500 -407.161 -273.916 253.784 -273.916 80.6024 -146.613 253.784 -146.613 -112.608 GPRESSURE: 44780500 -264.683 -290.856 285.918 -298.342 172.5 -155.453 62.6749 -191.414 -237.741 PRESSAVG: 44780500 48.5385 -13.4615 -10.0008 -13.4615 26.2115 18.9143 -10.0008 18.9143 32.1891 GPRESSAVG: 44780500 49.4546 -16.8515 -9.35885 -12.5083 24.5997 20.5807 -8.17034 17.0907 32.0588 TIMING: 44780500 CPU: 32422.2, 0.00919014/step Wall: 32422.2, 0.00919014/step, 13.3244 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44780500 1859.6780 10398.7119 6871.2833 86.5297 -67831.3644 -623.9617 0.0000 0.0000 22184.1609 -27054.9623 313.4956 -49239.1233 -26873.8276 311.5722 -146.3887 -109.9747 311435.6413 35.6464 35.3710 PRESSURE: 44781000 793.257 -84.34 -191.47 -84.34 438.271 -248.133 -191.47 -248.133 -56.7714 GPRESSURE: 44781000 699.984 -110.284 20.6517 18.2075 507.86 -262.078 -184.39 -133.697 -22.7773 PRESSAVG: 44781000 -18.9927 -2.13987 25.8806 -2.13987 6.37486 15.5521 25.8806 15.5521 -21.6388 GPRESSAVG: 44781000 -19.7165 -1.07759 26.4031 -3.48182 8.13732 11.8128 25.056 15.4736 -21.8057 TIMING: 44781000 CPU: 32426.7, 0.00905129/step Wall: 32426.7, 0.00905129/step, 13.1219 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44781000 1916.0827 10353.8549 6957.8861 83.2433 -67841.7512 -576.4874 0.0000 0.0000 21959.2622 -27147.9094 310.3174 -49107.1716 -26973.5066 310.5967 391.5854 395.0224 310330.4157 -11.4189 -11.1283 LDB: ============= START OF LOAD BALANCING ============== 32431.4 LDB: ============== END OF LOAD BALANCING =============== 32431.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32431.4 LDB: ============= START OF LOAD BALANCING ============== 32431.7 LDB: Largest compute 280 load 0.042006 is 13.9% of average load 0.302121 LDB: Average compute 0.011384 is 3.8% of average load 0.302121 LDB: TIME 32431.7 LOAD: AVG 0.302121 MAX 0.326308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32431.7 LOAD: AVG 0.302121 MAX 0.326308 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32431.7 LOAD: AVG 0.302121 MAX 0.318629 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32431.8 LDB: =============== DONE WITH MIGRATION ================ 32431.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44781500 -115.454 100.767 -163.467 100.767 153.469 -51.6048 -163.467 -51.6048 492.885 GPRESSURE: 44781500 -37.5104 128.95 -47.9757 252.201 74.0306 -140.83 -147.429 -133.428 564.3 PRESSAVG: 44781500 37.9512 44.4001 32.7576 44.4001 8.44572 9.74069 32.7576 9.74069 9.3388 GPRESSAVG: 44781500 38.9003 43.6446 31.0802 44.3061 7.66652 10.8721 34.8092 11.2219 8.72695 TIMING: 44781500 CPU: 32431.2, 0.00901112/step Wall: 32431.2, 0.00901112/step, 13.0624 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44781500 1834.4049 10467.9497 6849.3829 85.3799 -67903.5474 -473.1403 0.0000 0.0000 22095.5608 -27044.0095 312.2435 -49139.5703 -26883.7021 310.8665 176.9666 200.2735 310478.9263 18.5786 18.4313 PRESSURE: 44782000 -77.4535 219.186 174.727 219.186 -134.429 -281.725 174.727 -281.725 -740.849 GPRESSURE: 44782000 -164.883 10.6385 165.286 232.201 -96.1107 -529.769 109.433 -96.8686 -661.5 PRESSAVG: 44782000 101.162 104.648 10.6879 104.648 -82.909 -7.97661 10.6879 -7.97661 -17.2314 GPRESSAVG: 44782000 102.01 102.868 11.8879 105.771 -81.9845 -8.36339 11.7442 -6.99776 -18.5361 TIMING: 44782000 CPU: 32435.8, 0.00903476/step Wall: 32435.8, 0.00903476/step, 13.0954 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44782000 1906.3482 10419.9623 6899.2049 75.1642 -67680.9429 -826.9994 0.0000 0.0000 22041.3616 -27165.9011 311.4776 -49207.2627 -26990.4156 310.5466 -317.5769 -307.4979 311266.6125 0.3404 0.4966 PRESSURE: 44782500 204.779 93.8925 -297.657 93.8925 -680.271 -70.5798 -297.657 -70.5798 -609.349 GPRESSURE: 44782500 268.654 232.635 -69.125 138.779 -540.546 -56.8997 -276.593 -125.588 -748.124 PRESSAVG: 44782500 -29.9425 33.5026 -4.73118 33.5026 -4.44418 -42.1014 -4.73118 -42.1014 -3.5115 GPRESSAVG: 44782500 -29.6835 37.3427 -5.15109 32.559 -4.10761 -41.7044 -4.36688 -41.9134 -4.07611 TIMING: 44782500 CPU: 32440.3, 0.00903072/step Wall: 32440.3, 0.00903072/step, 13.0883 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44782500 1832.0251 10465.0346 6947.9781 80.6636 -67724.9374 -696.7104 0.0000 0.0000 21892.0053 -27203.9410 309.3670 -49095.9463 -27035.3007 310.5413 -361.6136 -340.0057 311916.8017 -12.6327 -12.6224 LDB: ============= START OF LOAD BALANCING ============== 32445.9 LDB: ============== END OF LOAD BALANCING =============== 32445.9 LDB: =============== DONE WITH MIGRATION ================ 32445.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32446.2 LDB: Largest compute 280 load 0.038818 is 12.9% of average load 0.301870 LDB: Average compute 0.011352 is 3.8% of average load 0.301870 LDB: TIME 32446.2 LOAD: AVG 0.30187 MAX 0.325369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32446.2 LOAD: AVG 0.30187 MAX 0.325369 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32446.2 LOAD: AVG 0.30187 MAX 0.319423 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32446.3 LDB: =============== DONE WITH MIGRATION ================ 32446.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44783000 -146.545 227.543 178.048 227.543 479.567 275.902 178.048 275.902 -127.951 GPRESSURE: 44783000 -82.5539 -7.38579 236.312 389.527 456.758 295.606 99.3235 254.781 -118.427 PRESSAVG: 44783000 48.3256 1.48123 31.1997 1.48123 -38.0003 -71.9783 31.1997 -71.9783 42.6417 GPRESSAVG: 44783000 47.2405 -0.158891 31.7267 0.201629 -37.8383 -71.5568 29.9714 -72.526 41.4514 TIMING: 44783000 CPU: 32444.8, 0.00913746/step Wall: 32444.8, 0.00913746/step, 13.2417 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44783000 1855.5731 10329.7472 6882.9498 80.1278 -67709.0565 -649.4984 0.0000 0.0000 22035.9498 -27174.2071 311.4011 -49210.1569 -27006.5956 310.1856 68.3572 85.2590 311032.7792 17.6556 16.9512 PRESSURE: 44783500 -419.439 -174.761 -371.38 -174.761 40.6113 -248.876 -371.38 -248.876 -214.293 GPRESSURE: 44783500 -255.252 17.9918 -479.467 101.936 84.4522 -217.548 -62.8725 -310.256 -309.047 PRESSAVG: 44783500 19.8386 83.372 -27.1959 83.372 -26.8499 -32.4155 -27.1959 -32.4155 7.27122 GPRESSAVG: 44783500 20.557 83.4361 -26.7424 81.3842 -25.0259 -34.0591 -27.3299 -31.8118 7.33339 TIMING: 44783500 CPU: 32449.4, 0.00903321/step Wall: 32449.4, 0.00903321/step, 13.0894 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44783500 1846.7164 10442.2576 6861.8525 87.8673 -67535.9547 -855.1324 0.0000 0.0000 21947.1322 -27205.2610 310.1460 -49152.3932 -27035.6159 309.7403 -197.7068 -159.9490 311159.8585 0.0866 0.9548 PRESSURE: 44784000 -464.904 320.967 209.828 320.967 -432.085 -257.126 209.828 -257.126 -743.493 GPRESSURE: 44784000 -315.682 327.449 281.44 227.767 -507.765 -13.536 90.8437 -500.758 -748.954 PRESSAVG: 44784000 28.4096 -17.7956 25.3895 -17.7956 -49.1373 -35.3485 25.3895 -35.3485 3.61212 GPRESSAVG: 44784000 28.0017 -17.1057 25.2025 -17.9258 -52.1842 -34.3276 28.2166 -35.5741 4.22348 TIMING: 44784000 CPU: 32453.9, 0.00901873/step Wall: 32453.9, 0.00901873/step, 13.0671 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44784000 1933.8719 10195.8538 6893.7135 81.4747 -67626.1827 -792.1524 0.0000 0.0000 22039.9006 -27273.5206 311.4570 -49313.4212 -27108.2499 310.6369 -546.8272 -524.1338 311224.2653 -5.7052 -6.6530 PRESSURE: 44784500 225.506 184.279 48.2188 184.279 700.578 -418.599 48.2188 -418.599 -136.265 GPRESSURE: 44784500 96.052 -39.7682 62.921 226.512 859.716 -350.586 -176.646 -349.247 -96.2795 PRESSAVG: 44784500 -0.471319 20.5656 -17.7235 20.5656 -13.2365 -17.3451 -17.7235 -17.3451 -6.29149 GPRESSAVG: 44784500 -2.35083 19.8492 -17.8948 19.7222 -11.4795 -19.0125 -20.5604 -17.9831 -7.40444 TIMING: 44784500 CPU: 32458.4, 0.00902431/step Wall: 32458.4, 0.00902431/step, 13.074 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44784500 1884.6041 10372.1849 6846.4073 81.5822 -67498.6484 -696.8393 0.0000 0.0000 21938.6323 -27072.0770 310.0259 -49010.7093 -26912.1947 310.4497 263.2731 286.4962 310623.8596 -6.6664 -7.0783 LDB: ============= START OF LOAD BALANCING ============== 32460.3 LDB: ============== END OF LOAD BALANCING =============== 32460.3 LDB: =============== DONE WITH MIGRATION ================ 32460.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32460.7 LDB: Largest compute 2471 load 0.035702 is 11.8% of average load 0.302014 LDB: Average compute 0.011395 is 3.8% of average load 0.302014 LDB: TIME 32460.7 LOAD: AVG 0.302014 MAX 0.329223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32460.7 LOAD: AVG 0.302014 MAX 0.329223 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32460.7 LOAD: AVG 0.302014 MAX 0.31959 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32460.7 LDB: =============== DONE WITH MIGRATION ================ 32460.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44785000 154.046 41.7644 147.761 41.7644 56.3004 28.7896 147.761 28.7896 154.944 GPRESSURE: 44785000 247.948 -62.0399 135.509 246.802 84.6728 188.779 -111.236 6.7566 121.099 PRESSAVG: 44785000 76.5231 29.6446 -46.0136 29.6446 -54.1067 -7.36168 -46.0136 -7.36168 -6.75473 GPRESSAVG: 44785000 76.4002 29.5533 -46.6163 31.5842 -53.4663 -6.63195 -45.6275 -6.02329 -8.0277 TIMING: 44785000 CPU: 32462.9, 0.00903157/step Wall: 32462.9, 0.00903157/step, 13.0832 hours remaining, 3750.468750 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: 44785000 1838.0608 10327.4846 6891.2652 81.1066 -67938.9757 -571.7246 0.0000 0.0000 22090.2391 -27282.5439 312.1683 -49372.7830 -27115.0755 310.5316 121.7632 151.2399 309354.0681 5.2206 4.9687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44785000 WRITING COORDINATES TO DCD FILE AT STEP 44785000 WRITING COORDINATES TO RESTART FILE AT STEP 44785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44785500 -740.685 -337.625 -23.1479 -337.625 -492.744 154.99 -23.1479 154.99 38.9438 GPRESSURE: 44785500 -614.305 -404.655 85.7917 -408.944 -516.571 81.0765 -44.6465 146.592 11.2842 PRESSAVG: 44785500 73.0477 33.8276 -34.4576 33.8276 -58.5841 8.84915 -34.4576 8.84915 19.5232 GPRESSAVG: 44785500 70.5635 34.0287 -32.8989 33.4802 -58.6025 7.44261 -33.9296 7.53175 19.5003 TIMING: 44785500 CPU: 32467.5, 0.00927188/step Wall: 32467.5, 0.00927188/step, 13.4301 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44785500 1918.4993 10323.3820 6840.7542 82.8816 -67754.8763 -661.9088 0.0000 0.0000 22092.4456 -27158.8225 312.1995 -49251.2680 -26995.3048 309.7399 -398.1619 -373.1972 311615.3960 11.3290 10.4871 PRESSURE: 44786000 -333.564 -98.29 32.2807 -98.29 42.7459 -39.8363 32.2807 -39.8363 698.813 GPRESSURE: 44786000 -360.327 41.8027 115.764 200.951 153.808 42.7749 70.9557 3.11469 731.847 PRESSAVG: 44786000 13.9133 43.7852 -93.7948 43.7852 -18.8362 -53.1909 -93.7948 -53.1909 68.8932 GPRESSAVG: 44786000 13.5777 43.3172 -95.897 46.1338 -17.9939 -52.0858 -92.1383 -52.3112 68.2208 TIMING: 44786000 CPU: 32472, 0.00898432/step Wall: 32472, 0.00898433/step, 13.0123 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44786000 1910.1730 10385.7111 6892.3747 83.9732 -67905.8515 -470.6849 0.0000 0.0000 21953.2720 -27151.0324 310.2328 -49104.3044 -26976.2468 310.9580 135.9984 175.1096 309741.3155 21.3234 21.2682 LDB: ============= START OF LOAD BALANCING ============== 32474.9 LDB: ============== END OF LOAD BALANCING =============== 32474.9 LDB: =============== DONE WITH MIGRATION ================ 32474.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32475.2 LDB: Largest compute 280 load 0.040672 is 13.5% of average load 0.302147 LDB: Average compute 0.011413 is 3.8% of average load 0.302147 LDB: TIME 32475.2 LOAD: AVG 0.302147 MAX 0.32946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32475.2 LOAD: AVG 0.302147 MAX 0.32946 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32475.2 LOAD: AVG 0.302147 MAX 0.319501 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32475.2 LDB: =============== DONE WITH MIGRATION ================ 32475.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44786500 -27.0111 419.94 -74.4564 419.94 -186.272 -295.743 -74.4564 -295.743 384.097 GPRESSURE: 44786500 -98.9001 285.363 -107.787 387.234 -142.518 -293.308 -5.28919 -167.985 455.943 PRESSAVG: 44786500 69.7851 13.3284 35.4193 13.3284 -20.7861 6.0368 35.4193 6.0368 1.84049 GPRESSAVG: 44786500 71.0779 11.2941 34.9108 11.8364 -21.7245 5.47095 39.6991 5.72636 2.13788 TIMING: 44786500 CPU: 32476.5, 0.00898916/step Wall: 32476.5, 0.00898916/step, 13.0181 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44786500 1876.5235 10414.5420 6922.8921 70.6707 -67827.3349 -555.8057 0.0000 0.0000 21975.2186 -27123.2937 310.5429 -49098.5123 -26956.2419 311.0144 56.9378 71.5085 311854.6561 16.9465 17.1638 PRESSURE: 44787000 233.453 -106.695 -93.2158 -106.695 4.16289 -175.585 -93.2158 -175.585 -148.141 GPRESSURE: 44787000 254.768 -140.462 73.9854 47.4878 31.6653 -159.097 -74.3917 -132.273 -130.775 PRESSAVG: 44787000 64.8091 74.7027 -18.2021 74.7027 -64.6977 34.4017 -18.2021 34.4017 -8.11621 GPRESSAVG: 44787000 64.9152 74.3532 -19.5985 72.6772 -63.9689 36.1123 -18.7888 33.1097 -9.51656 TIMING: 44787000 CPU: 32481, 0.00896412/step Wall: 32481, 0.00896412/step, 12.9805 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44787000 1846.1309 10412.7782 6869.6442 89.2922 -67826.3184 -574.5581 0.0000 0.0000 21760.5296 -27422.5014 307.5090 -49183.0310 -27255.7167 310.2500 29.8251 51.8861 310933.6431 -2.6683 -2.8567 PRESSURE: 44787500 442.077 -96.4644 122.286 -96.4644 -260.07 469.933 122.286 469.933 -419.05 GPRESSURE: 44787500 405.032 16.0022 -2.12591 -5.1101 -204.978 294.614 45.0345 388.976 -456.058 PRESSAVG: 44787500 96.4243 84.9098 24.4633 84.9098 -59.3768 -3.50772 24.4633 -3.50772 7.93089 GPRESSAVG: 44787500 94.999 84.1949 25.7709 85.471 -59.5136 -3.95175 23.9996 -4.54117 8.7735 TIMING: 44787500 CPU: 32485.5, 0.00902079/step Wall: 32485.5, 0.00902079/step, 13.0614 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44787500 1856.6704 10381.0231 6892.6391 89.4467 -67500.9001 -839.5731 0.0000 0.0000 21913.7232 -27206.9707 309.6739 -49120.6938 -27034.4941 309.6977 -79.0142 -85.3346 310603.4747 14.9928 14.7530 LDB: ============= START OF LOAD BALANCING ============== 32489.3 LDB: ============== END OF LOAD BALANCING =============== 32489.3 LDB: =============== DONE WITH MIGRATION ================ 32489.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32489.6 LDB: Largest compute 280 load 0.041373 is 13.7% of average load 0.301882 LDB: Average compute 0.011405 is 3.8% of average load 0.301882 LDB: TIME 32489.6 LOAD: AVG 0.301882 MAX 0.327887 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32489.6 LOAD: AVG 0.301882 MAX 0.327887 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32489.6 LOAD: AVG 0.301882 MAX 0.319558 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32489.6 LDB: =============== DONE WITH MIGRATION ================ 32489.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44788000 572.635 254.882 -287.991 254.882 -171.866 495.413 -287.991 495.413 -157.884 GPRESSURE: 44788000 425.459 54.6136 -238.89 269.807 -2.16209 717.164 -324.381 429.659 -90.4447 PRESSAVG: 44788000 54.5156 -15.2872 -69.4758 -15.2872 -12.9633 -3.07886 -69.4758 -3.07886 -10.8769 GPRESSAVG: 44788000 52.7251 -13.0218 -69.5072 -16.0662 -11.7525 -2.7316 -69.1274 -3.55471 -10.2103 TIMING: 44788000 CPU: 32490, 0.00897618/step Wall: 32490, 0.00897618/step, 12.9955 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44788000 1814.4681 10428.9279 6946.0848 80.3719 -67712.5477 -709.9455 0.0000 0.0000 21952.6163 -27200.0243 310.2235 -49152.6406 -27025.4315 310.8403 80.9617 110.9508 309195.1559 10.2251 10.2541 PRESSURE: 44788500 -782.431 -46.4991 -128.092 -46.4991 -585.911 -117.803 -128.092 -117.803 -298.049 GPRESSURE: 44788500 -687.75 -21.6 -147.739 -152.063 -496.086 116.486 -145.001 47.8616 -405.243 PRESSAVG: 44788500 56.0471 78.6969 -20.4532 78.6969 -1.27172 -32.0256 -20.4532 -32.0256 -7.69846 GPRESSAVG: 44788500 56.9675 78.9453 -22.0467 77.5278 -2.50773 -33.5208 -19.2996 -33.9572 -8.72668 TIMING: 44788500 CPU: 32494.5, 0.00901115/step Wall: 32494.5, 0.00901115/step, 13.0449 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44788500 1876.1820 10272.1057 6873.3772 81.3763 -67362.8662 -865.6779 0.0000 0.0000 21988.6595 -27136.8434 310.7328 -49125.5029 -26968.2884 310.7027 -555.4636 -529.6930 310586.9873 15.6923 15.2443 PRESSURE: 44789000 431.562 54.3043 94.5406 54.3043 458.474 194.406 94.5406 194.406 -375.02 GPRESSURE: 44789000 571.488 -9.61701 159.559 -113.428 392.16 185.484 79.192 28.3695 -378.942 PRESSAVG: 44789000 80.7123 -30.0732 74.175 -30.0732 -37.5897 -81.6003 74.175 -81.6003 -24.894 GPRESSAVG: 44789000 80.8054 -33.0959 75.2716 -30.783 -36.2199 -83.1887 72.8085 -80.8104 -25.9314 TIMING: 44789000 CPU: 32499, 0.00901049/step Wall: 32499, 0.00901049/step, 13.0427 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44789000 1834.8613 10371.1212 6868.6161 76.6230 -67590.4143 -719.9252 0.0000 0.0000 22068.1977 -27090.9202 311.8568 -49159.1179 -26920.4308 311.1335 171.6719 194.9019 311474.3659 6.0762 6.2180 LDB: ============= START OF LOAD BALANCING ============== 32503.7 LDB: ============== END OF LOAD BALANCING =============== 32503.7 LDB: =============== DONE WITH MIGRATION ================ 32503.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32504 LDB: Largest compute 280 load 0.036754 is 12.2% of average load 0.301609 LDB: Average compute 0.011342 is 3.8% of average load 0.301609 LDB: TIME 32504 LOAD: AVG 0.301609 MAX 0.323367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32504 LOAD: AVG 0.301609 MAX 0.323367 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32504 LOAD: AVG 0.301609 MAX 0.319641 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32504 LDB: =============== DONE WITH MIGRATION ================ 32504 Info: useSync: 1 useProxySync: 0 PRESSURE: 44789500 16.379 220.484 -95.8735 220.484 484.948 -110.906 -95.8735 -110.906 923.015 GPRESSURE: 44789500 74.8452 -9.96024 -75.3764 167.57 461.658 -162.06 -49.7233 -147.808 989.577 PRESSAVG: 44789500 17.9867 22.1427 -18.5315 22.1427 -38.1718 -39.6123 -18.5315 -39.6123 19.8577 GPRESSAVG: 44789500 17.7485 23.1052 -17.3513 23.2745 -40.0895 -41.1065 -18.0542 -40.8505 21.7498 TIMING: 44789500 CPU: 32503.5, 0.00897537/step Wall: 32503.5, 0.00897537/step, 12.9906 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44789500 1842.8426 10365.9234 6898.5411 84.3740 -67662.7842 -591.8644 0.0000 0.0000 22168.0288 -26894.9389 313.2676 -49062.9677 -26719.3162 310.5336 474.7807 508.6932 310455.9640 -0.1091 -0.1971 PRESSURE: 44790000 198.054 -241.3 -28.8425 -241.3 64.8315 190.829 -28.8425 190.829 109.322 GPRESSURE: 44790000 363.858 6.18956 107.255 -187.953 12.7357 209.917 -64.9358 323.77 115.069 PRESSAVG: 44790000 12.4712 62.645 -21.5439 62.645 3.65195 -12.9619 -21.5439 -12.9619 3.35902 GPRESSAVG: 44790000 12.8162 63.0163 -21.4038 65.6209 5.53706 -14.8839 -22.2502 -14.9022 4.32192 TIMING: 44790000 CPU: 32508, 0.00897066/step Wall: 32508, 0.00897066/step, 12.9825 hours remaining, 3750.468750 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: 44790000 1876.1641 10404.4660 6902.6486 93.1023 -67474.2569 -754.0576 0.0000 0.0000 22144.5695 -26807.3641 312.9361 -48951.9336 -26635.9475 311.7393 124.0693 163.8877 311991.5240 6.4941 7.5584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44790000 WRITING COORDINATES TO DCD FILE AT STEP 44790000 WRITING COORDINATES TO RESTART FILE AT STEP 44790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44790500 -330.825 -27.8599 -75.9811 -27.8599 379.775 -70.0512 -75.9811 -70.0512 425.786 GPRESSURE: 44790500 -233.584 76.5765 111.872 -32.573 438.231 -319.795 -140.916 -117.932 359.256 PRESSAVG: 44790500 -6.1513 -8.95568 26.8113 -8.95568 -28.1357 44.8742 26.8113 44.8742 2.89873 GPRESSAVG: 44790500 -4.5608 -7.78486 25.4087 -10.1664 -27.525 43.6578 27.626 47.565 2.61732 TIMING: 44790500 CPU: 32512.5, 0.00902577/step Wall: 32512.5, 0.00902577/step, 13.061 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44790500 1863.9348 10447.5362 6935.2547 94.4217 -67652.1287 -767.2214 0.0000 0.0000 22080.3298 -26997.8727 312.0283 -49078.2026 -26823.7091 311.2784 158.2452 187.9677 310083.9059 -10.4628 -9.8228 LDB: ============= START OF LOAD BALANCING ============== 32518 LDB: ============== END OF LOAD BALANCING =============== 32518 LDB: =============== DONE WITH MIGRATION ================ 32518 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32518.4 LDB: Largest compute 280 load 0.039173 is 13.0% of average load 0.301085 LDB: Average compute 0.011352 is 3.8% of average load 0.301085 LDB: TIME 32518.4 LOAD: AVG 0.301085 MAX 0.323628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32518.4 LOAD: AVG 0.301085 MAX 0.323628 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32518.4 LOAD: AVG 0.301085 MAX 0.318796 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32518.4 LDB: =============== DONE WITH MIGRATION ================ 32518.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44791000 -257.775 18.0059 536.491 18.0059 -792.929 105.482 536.491 105.482 -175.474 GPRESSURE: 44791000 -288.212 80.9918 282.538 56.4407 -682.844 -33.513 456.492 -27.596 -134.642 PRESSAVG: 44791000 20.6891 29.8814 52.4398 29.8814 12.6616 -52.823 52.4398 -52.823 -8.98699 GPRESSAVG: 44791000 19.2854 30.4598 51.8332 31.6456 13.2203 -53.2634 52.3968 -54.6936 -7.42934 TIMING: 44791000 CPU: 32517, 0.00901169/step Wall: 32517, 0.00901169/step, 13.0394 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44791000 1901.0870 10244.4991 6853.6844 78.6574 -67619.3071 -701.1688 0.0000 0.0000 21926.6373 -27315.9108 309.8564 -49242.5481 -27138.1832 310.1065 -408.7260 -368.5660 312601.9219 8.1213 8.3588 PRESSURE: 44791500 385.335 -165.288 295.6 -165.288 -882.252 -5.43538 295.6 -5.43538 129.73 GPRESSURE: 44791500 400.431 -176.585 180.55 -159.801 -721.966 103.739 423.003 167.904 58.6793 PRESSAVG: 44791500 16.4317 -37.7395 -43.0628 -37.7395 -34.1152 -61.9536 -43.0628 -61.9536 -20.5125 GPRESSAVG: 44791500 15.9544 -35.639 -42.1098 -37.7379 -35.2027 -62.1161 -41.6461 -62.2572 -18.4754 TIMING: 44791500 CPU: 32521.5, 0.00892603/step Wall: 32521.5, 0.00892603/step, 12.9142 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44791500 1833.7015 10309.1605 6923.0647 82.4828 -67574.7501 -727.3546 0.0000 0.0000 21886.8350 -27266.8602 309.2939 -49153.6952 -27086.6182 308.8295 -122.3957 -87.6184 311014.0366 -12.7320 -12.5746 PRESSURE: 44792000 -382.673 105.188 174.619 105.188 -286.846 -190.145 174.619 -190.145 601.397 GPRESSURE: 44792000 -372.318 42.8585 -12.4094 54.8953 -216.427 -298.142 117.649 -167.046 594.584 PRESSAVG: 44792000 12.8396 7.86321 48.5149 7.86321 17.4682 3.90281 48.5149 3.90281 39.1262 GPRESSAVG: 44792000 11.533 7.7206 48.0233 6.17907 15.8084 6.07848 47.5777 2.06073 38.2746 TIMING: 44792000 CPU: 32526, 0.00897856/step Wall: 32526, 0.00897856/step, 12.989 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44792000 1901.0158 10422.7520 6906.8460 92.3563 -67710.5788 -572.6046 0.0000 0.0000 22031.8898 -26928.3235 311.3438 -48960.2133 -26756.0786 311.1134 -22.7074 1.9463 309972.4238 23.1446 21.8720 PRESSURE: 44792500 32.864 128.513 -49.1983 128.513 49.481 -130.352 -49.1983 -130.352 502.226 GPRESSURE: 44792500 93.1839 235.639 -149.471 248.19 262.42 -435.318 -15.6507 -128.875 323.715 PRESSAVG: 44792500 -76.8 -16.0429 -16.8727 -16.0429 16.0767 77.7803 -16.8727 77.7803 -9.2743 GPRESSAVG: 44792500 -77.8824 -16.5943 -17.6389 -15.6766 15.9444 78.5609 -14.9367 78.6097 -9.0291 TIMING: 44792500 CPU: 32530.4, 0.00887306/step Wall: 32530.4, 0.00887306/step, 12.8351 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44792500 1922.5428 10271.4337 6877.9937 91.5908 -67465.9262 -662.9962 0.0000 0.0000 22111.4710 -26853.8903 312.4684 -48965.3613 -26684.7174 312.0353 194.8569 226.4399 311120.9266 -23.3325 -23.6557 LDB: ============= START OF LOAD BALANCING ============== 32532.3 LDB: ============== END OF LOAD BALANCING =============== 32532.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32532.3 LDB: ============= START OF LOAD BALANCING ============== 32532.7 LDB: Largest compute 280 load 0.041928 is 14.0% of average load 0.300543 LDB: Average compute 0.011365 is 3.8% of average load 0.300543 LDB: TIME 32532.7 LOAD: AVG 0.300543 MAX 0.329372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32532.7 LOAD: AVG 0.300543 MAX 0.329372 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32532.7 LOAD: AVG 0.300543 MAX 0.317779 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32532.7 LDB: =============== DONE WITH MIGRATION ================ 32532.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44793000 -105.797 -383.984 -117.954 -383.984 217.579 44.7121 -117.954 44.7121 -422.586 GPRESSURE: 44793000 -134.423 -166.85 13.417 -208.24 280.628 201.041 -240.542 -27.8312 -453.707 PRESSAVG: 44793000 -31.4834 -26.5412 8.91794 -26.5412 -11.0912 -17.6005 8.91794 -17.6005 13.6052 GPRESSAVG: 44793000 -29.59 -26.6737 11.3776 -24.5812 -9.14006 -20.8729 10.5728 -17.6289 12.2974 TIMING: 44793000 CPU: 32534.8, 0.00890004/step Wall: 32534.8, 0.00890004/step, 12.8729 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44793000 1887.6689 10452.7456 6863.3183 79.0674 -67727.4298 -543.6256 0.0000 0.0000 21881.4843 -27106.7708 309.2183 -48988.2551 -26943.6123 311.2469 -103.6014 -102.5008 311592.3601 -9.6565 -8.8109 PRESSURE: 44793500 356.514 -33.1704 23.0133 -33.1704 197.102 -340.069 23.0133 -340.069 45.6369 GPRESSURE: 44793500 287.092 9.25013 175.594 -59.3617 309.349 -313.832 70.7443 -245.934 84.651 PRESSAVG: 44793500 36.0116 -18.2595 5.14264 -18.2595 -66.4023 17.2171 5.14264 17.2171 -4.5694 GPRESSAVG: 44793500 34.9451 -16.8891 4.47122 -19.658 -65.7116 19.27 6.8154 15.9963 -3.5852 TIMING: 44793500 CPU: 32539.3, 0.00897583/step Wall: 32539.3, 0.00897583/step, 12.9813 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44793500 1856.7491 10413.7447 6878.7251 86.3695 -67697.1030 -569.7995 0.0000 0.0000 21754.1962 -27277.1178 307.4195 -49031.3140 -27116.4340 309.5803 199.7510 227.0307 311028.1092 -11.6534 -11.4506 PRESSURE: 44794000 301.485 -402.326 177.552 -402.326 -408.814 85.966 177.552 85.966 -794.562 GPRESSURE: 44794000 200.025 -297.049 120.089 -195.461 -228.731 53.6404 307.974 -168.518 -817.356 PRESSAVG: 44794000 -9.34119 42.4218 5.64536 42.4218 -23.0435 54.0925 5.64536 54.0925 -11.1275 GPRESSAVG: 44794000 -7.87594 41.7469 5.12836 42.6395 -21.7406 52.4237 5.57924 52.372 -10.0946 TIMING: 44794000 CPU: 32543.8, 0.00896644/step Wall: 32543.8, 0.00896644/step, 12.9665 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44794000 1901.5801 10355.1675 6902.9756 93.2976 -67716.6163 -707.2120 0.0000 0.0000 21877.2270 -27293.5805 309.1581 -49170.8074 -27122.4069 309.5148 -300.6303 -282.0210 309874.3406 -14.5040 -13.2370 LDB: ============= START OF LOAD BALANCING ============== 32546.7 LDB: ============== END OF LOAD BALANCING =============== 32546.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32546.7 LDB: ============= START OF LOAD BALANCING ============== 32547 LDB: Largest compute 280 load 0.040645 is 13.5% of average load 0.301844 LDB: Average compute 0.011388 is 3.8% of average load 0.301844 LDB: TIME 32547 LOAD: AVG 0.301844 MAX 0.324256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32547 LOAD: AVG 0.301844 MAX 0.324256 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32547 LOAD: AVG 0.301844 MAX 0.319852 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32547 LDB: =============== DONE WITH MIGRATION ================ 32547 Info: useSync: 1 useProxySync: 0 PRESSURE: 44794500 -689.254 383.923 570.093 383.923 187.975 -127.115 570.093 -127.115 -562.407 GPRESSURE: 44794500 -773.528 350.592 469.199 379.148 184.389 -123.826 529.219 -203.036 -363.204 PRESSAVG: 44794500 -45.8461 26.1559 2.72235 26.1559 58.0967 -79.3744 2.72235 -79.3744 18.3595 GPRESSAVG: 44794500 -46.2948 28.6808 2.40308 26.1746 57.1909 -78.4428 3.0939 -78.6023 18.416 TIMING: 44794500 CPU: 32548.3, 0.00890859/step Wall: 32548.3, 0.00890859/step, 12.8816 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44794500 1877.0111 10309.8008 6869.7466 84.3332 -67712.7973 -612.8453 0.0000 0.0000 22113.1667 -27071.5843 312.4923 -49184.7509 -26889.2590 310.1337 -354.5619 -317.4479 311503.3573 10.2034 9.7707 PRESSURE: 44795000 -364.271 21.4732 -14.3582 21.4732 -37.263 128.436 -14.3582 128.436 542.204 GPRESSURE: 44795000 -396.46 192.107 -147.513 56.2312 122.461 107.543 45.579 82.0775 438.378 PRESSAVG: 44795000 -1.64706 -46.0018 -13.643 -46.0018 -35.6006 -37.8929 -13.643 -37.8929 -15.2114 GPRESSAVG: 44795000 -0.31113 -46.1803 -11.9042 -46.1187 -34.4948 -36.6376 -12.4688 -35.9987 -15.1259 TIMING: 44795000 CPU: 32552.7, 0.00894014/step Wall: 32552.7, 0.00894014/step, 12.926 hours remaining, 3750.468750 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: 44795000 1856.7493 10327.4124 6880.4292 83.9678 -67521.2688 -741.1712 0.0000 0.0000 21814.4403 -27299.4410 308.2709 -49113.8813 -27125.4994 310.7531 46.8899 54.7929 311379.6599 -17.4864 -16.6440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44795000 WRITING COORDINATES TO DCD FILE AT STEP 44795000 WRITING COORDINATES TO RESTART FILE AT STEP 44795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44795500 -380.965 -66.3024 -86.4814 -66.3024 -386.496 -105.128 -86.4814 -105.128 -44.6025 GPRESSURE: 44795500 -232.498 -183.692 -154.18 -45.5969 -337.791 -263.379 -179.396 -133.805 -130.444 PRESSAVG: 44795500 -5.44419 -56.2992 -4.89815 -56.2992 47.8271 -23.7203 -4.89815 -23.7203 -10.0604 GPRESSAVG: 44795500 -5.26349 -56.2443 -6.10622 -57.5402 47.3443 -24.97 -4.51097 -26.1482 -9.18775 TIMING: 44795500 CPU: 32557.2, 0.00892674/step Wall: 32557.2, 0.00892674/step, 12.9053 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44795500 1858.5546 10330.3522 6836.1384 89.1130 -67805.1736 -619.1377 0.0000 0.0000 21966.9870 -27343.1661 310.4266 -49310.1531 -27164.7876 310.2640 -270.6881 -233.5776 312649.4310 10.7742 10.9644 LDB: ============= START OF LOAD BALANCING ============== 32560.9 LDB: ============== END OF LOAD BALANCING =============== 32560.9 LDB: =============== DONE WITH MIGRATION ================ 32560.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32561.3 LDB: Largest compute 90 load 0.038251 is 12.7% of average load 0.300835 LDB: Average compute 0.011343 is 3.8% of average load 0.300835 LDB: TIME 32561.3 LOAD: AVG 0.300835 MAX 0.320592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32561.3 LOAD: AVG 0.300835 MAX 0.320592 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32561.3 LOAD: AVG 0.300835 MAX 0.318135 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32561.3 LDB: =============== DONE WITH MIGRATION ================ 32561.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44796000 448.223 54.6059 -164.44 54.6059 -102.725 287.763 -164.44 287.763 17.2497 GPRESSURE: 44796000 432.692 -74.491 -114.723 -46.0192 -4.05754 208.824 -172.276 179.066 50.0798 PRESSAVG: 44796000 -76.9669 -33.1295 13.1159 -33.1295 53.0761 -54.8809 13.1159 -54.8809 -32.4943 GPRESSAVG: 44796000 -77.0013 -34.9263 12.1344 -32.3728 53.5892 -53.997 10.4537 -55.5748 -30.5478 TIMING: 44796000 CPU: 32561.7, 0.00892312/step Wall: 32561.7, 0.00892312/step, 12.8989 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44796000 1888.4199 10192.4694 6857.6141 83.7804 -67823.4405 -517.0372 0.0000 0.0000 21756.8176 -27561.3763 307.4566 -49318.1940 -27395.1412 308.2353 120.9162 159.5714 311428.9827 -18.7950 -17.9867 PRESSURE: 44796500 -395.014 -76.9441 79.3115 -76.9441 124.571 102.829 79.3115 102.829 317.734 GPRESSURE: 44796500 -145.463 2.18201 35.1431 -99.086 -10.253 129.43 -3.05028 7.00874 239.893 PRESSAVG: 44796500 -49.7964 -71.4496 -36.8206 -71.4496 -37.7841 -9.19978 -36.8206 -9.19978 34.6279 GPRESSAVG: 44796500 -48.7807 -71.3336 -34.7742 -72.5113 -39.0737 -8.82834 -36.2435 -11.0879 34.7152 TIMING: 44796500 CPU: 32566.1, 0.00887174/step Wall: 32566.1, 0.00887174/step, 12.8234 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44796500 1945.1473 10521.0389 6885.3138 73.8862 -67758.8396 -657.0283 0.0000 0.0000 21854.6312 -27135.8505 308.8388 -48990.4816 -26963.5676 308.5335 15.7639 28.0591 311676.6072 -17.6509 -17.7131 PRESSURE: 44797000 105.933 178.738 -237.743 178.738 -78.6983 12.1918 -237.743 12.1918 -48.0981 GPRESSURE: 44797000 198.787 9.24877 -281.318 335.779 -136.065 180.393 -239.74 4.03186 19.3801 PRESSAVG: 44797000 43.1521 -33.6595 24.7196 -33.6595 -37.7821 -18.8127 24.7196 -18.8127 -28.2437 GPRESSAVG: 44797000 40.4103 -33.1867 24.7819 -32.378 -39.3304 -18.6473 23.9062 -16.5868 -28.4352 TIMING: 44797000 CPU: 32570.6, 0.00892108/step Wall: 32570.6, 0.00892108/step, 12.8934 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44797000 1852.6184 10226.9652 6922.3300 78.3865 -67446.2550 -783.8782 0.0000 0.0000 22051.6164 -27098.2166 311.6225 -49149.8330 -26927.3419 310.7039 -6.9546 27.3673 310109.1917 -7.6246 -9.1184 LDB: ============= START OF LOAD BALANCING ============== 32575.2 LDB: ============== END OF LOAD BALANCING =============== 32575.2 LDB: =============== DONE WITH MIGRATION ================ 32575.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32575.6 LDB: Largest compute 72 load 0.039330 is 13.1% of average load 0.301360 LDB: Average compute 0.011359 is 3.8% of average load 0.301360 LDB: TIME 32575.6 LOAD: AVG 0.30136 MAX 0.32819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32575.6 LOAD: AVG 0.30136 MAX 0.32819 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32575.6 LOAD: AVG 0.30136 MAX 0.315959 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32575.6 LDB: =============== DONE WITH MIGRATION ================ 32575.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44797500 201.468 18.9961 -258.459 18.9961 -132.926 124.976 -258.459 124.976 -131.356 GPRESSURE: 44797500 378.818 -69.6396 -354.913 172.4 -210.894 108.361 -464.603 -166.267 -198.393 PRESSAVG: 44797500 -1.97938 13.5885 -14.8809 13.5885 41.5824 23.8732 -14.8809 23.8732 3.14064 GPRESSAVG: 44797500 -0.377563 14.9283 -14.0739 10.684 42.5407 24.7191 -17.5821 21.3573 1.33686 TIMING: 44797500 CPU: 32575.1, 0.00898118/step Wall: 32575.1, 0.00898118/step, 12.979 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44797500 1877.9029 10237.3494 6877.3509 89.7180 -67814.8584 -484.6401 0.0000 0.0000 22106.4433 -27110.7339 312.3973 -49217.1772 -26938.3234 310.5504 -20.9377 -10.1563 310927.0921 14.2479 14.5000 PRESSURE: 44798000 -73.2715 174.183 174.997 174.183 -264.051 12.6608 174.997 12.6608 68.1551 GPRESSURE: 44798000 -15.9885 118.877 16.0903 257.399 -232.734 23.6751 107.212 -174.104 -31.1256 PRESSAVG: 44798000 27.273 -2.90611 -7.54302 -2.90611 0.396954 33.9973 -7.54302 33.9973 -4.79019 GPRESSAVG: 44798000 27.2073 -6.02224 -7.72664 -1.54552 -0.163378 33.2053 -6.00478 33.572 -2.08205 TIMING: 44798000 CPU: 32579.5, 0.00889114/step Wall: 32579.5, 0.00889114/step, 12.8477 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44798000 1816.0569 10186.5911 6822.4967 80.6038 -67598.9465 -511.1965 0.0000 0.0000 21773.8771 -27430.5174 307.6977 -49204.3945 -27241.7324 310.1914 -89.7224 -93.2826 312182.1578 7.6266 8.3206 PRESSURE: 44798500 -425.954 326.565 -32.6869 326.565 10.012 -169.258 -32.6869 -169.258 154.729 GPRESSURE: 44798500 -392.166 268.232 -320.341 362.132 6.87678 -38.3979 -61.8016 -153.24 172.895 PRESSAVG: 44798500 -56.3163 -63.5907 33.7481 -63.5907 15.3942 103.481 33.7481 103.481 6.94352 GPRESSAVG: 44798500 -55.3427 -61.3947 34.4345 -61.567 15.1123 102.972 33.2961 104.892 6.07856 TIMING: 44798500 CPU: 32584, 0.00891942/step Wall: 32584, 0.00891942/step, 12.8873 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44798500 1862.6582 10210.9114 6927.6033 83.9575 -67511.9070 -725.2608 0.0000 0.0000 21769.4589 -27382.5785 307.6352 -49152.0374 -27207.9357 308.6379 -87.0708 -70.7979 311154.0124 -11.3262 -11.3839 LDB: ============= START OF LOAD BALANCING ============== 32589.5 LDB: ============== END OF LOAD BALANCING =============== 32589.5 LDB: =============== DONE WITH MIGRATION ================ 32589.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32589.9 LDB: Largest compute 280 load 0.038216 is 12.7% of average load 0.301699 LDB: Average compute 0.011390 is 3.8% of average load 0.301699 LDB: TIME 32589.9 LOAD: AVG 0.301699 MAX 0.333168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32589.9 LOAD: AVG 0.301699 MAX 0.333168 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32589.9 LOAD: AVG 0.301699 MAX 0.318321 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32589.9 LDB: =============== DONE WITH MIGRATION ================ 32589.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44799000 -193.964 -183.643 -446.234 -183.643 -802.53 380.5 -446.234 380.5 347.684 GPRESSURE: 44799000 -308.818 -145.436 -419.003 -267.119 -630.954 443.036 -312.319 300.093 345.261 PRESSAVG: 44799000 -42.6454 -8.48106 -43.2209 -8.48106 8.19917 25.8374 -43.2209 25.8374 -9.21439 GPRESSAVG: 44799000 -42.6175 -6.11681 -43.5307 -10.202 9.04607 24.0278 -44.1411 26.0681 -8.92678 TIMING: 44799000 CPU: 32588.5, 0.00904434/step Wall: 32588.5, 0.00904434/step, 13.0666 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44799000 1885.1842 10305.9986 6872.1156 76.3752 -67885.1247 -605.7824 0.0000 0.0000 22073.5386 -27277.6947 311.9323 -49351.2334 -27087.9608 309.2634 -216.2699 -198.1703 310675.2557 -14.5535 -14.1661 PRESSURE: 44799500 -519.86 -163.594 85.6218 -163.594 557.873 77.0808 85.6218 77.0808 -32.6668 GPRESSURE: 44799500 -274.525 -43.308 8.6682 -327.147 333.972 152.423 178.543 -110.32 -35.9639 PRESSAVG: 44799500 -24.5771 -17.3596 -37.8763 -17.3596 20.4556 130.961 -37.8763 130.961 -28.0236 GPRESSAVG: 44799500 -23.679 -18.5044 -37.8805 -19.9141 18.7226 131.112 -37.293 128.769 -29.0943 TIMING: 44799500 CPU: 32593, 0.00893811/step Wall: 32593, 0.00893811/step, 12.9118 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44799500 1832.4682 10242.9245 6853.1203 91.2757 -67657.8303 -625.5519 0.0000 0.0000 21780.3574 -27483.2362 307.7892 -49263.5936 -27313.0747 309.9131 1.7822 7.8278 310819.4926 -10.7151 -11.3502 PRESSURE: 44800000 -147.237 309.543 139.423 309.543 575.135 -110.641 139.423 -110.641 205.675 GPRESSURE: 44800000 -170.736 293.369 -11.0357 97.118 490.72 -87.3695 69.3718 39.9428 348.776 PRESSAVG: 44800000 15.1829 15.5333 0.0366711 15.5333 16.3784 -28.4212 0.0366711 -28.4212 -31.2027 GPRESSAVG: 44800000 14.7356 18.0716 0.528405 17.4634 17.9474 -29.7332 -1.22411 -27.6349 -31.0034 TIMING: 44800000 CPU: 32597.4, 0.00898887/step Wall: 32597.4, 0.00898887/step, 12.9839 hours remaining, 3750.468750 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: 44800000 1852.5860 10374.6728 6869.6484 76.6742 -67785.1994 -638.4778 0.0000 0.0000 22006.6614 -27243.4343 310.9872 -49250.0957 -27065.5324 309.9033 211.1909 222.9202 311039.9520 0.1196 0.5599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44800000 WRITING COORDINATES TO DCD FILE AT STEP 44800000 WRITING COORDINATES TO RESTART FILE AT STEP 44800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44800500 258.169 79.706 205.361 79.706 108.919 -301.202 205.361 -301.202 18.205 GPRESSURE: 44800500 324.688 123.799 37.6359 -45.0859 141.879 -226.611 98.1711 -122.773 -58.6041 PRESSAVG: 44800500 11.8139 -27.3414 16.9846 -27.3414 19.8212 -30.2901 16.9846 -30.2901 -17.0758 GPRESSAVG: 44800500 12.9097 -28.7283 16.3582 -25.5734 21.2073 -31.7759 17.9001 -31.8887 -17.185 TIMING: 44800500 CPU: 32602, 0.00910704/step Wall: 32602, 0.00910704/step, 13.1533 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44800500 1868.2676 10270.4080 6934.0223 90.4487 -67823.8256 -466.8618 0.0000 0.0000 22069.9176 -27057.6232 311.8811 -49127.5408 -26891.4858 310.7537 128.4312 135.9878 311151.1532 4.8531 5.6440 LDB: ============= START OF LOAD BALANCING ============== 32603.9 LDB: ============== END OF LOAD BALANCING =============== 32603.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32603.9 LDB: ============= START OF LOAD BALANCING ============== 32604.3 LDB: Largest compute 280 load 0.037807 is 12.7% of average load 0.298159 LDB: Average compute 0.011295 is 3.8% of average load 0.298159 LDB: TIME 32604.3 LOAD: AVG 0.298159 MAX 0.319868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32604.3 LOAD: AVG 0.298159 MAX 0.319868 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32604.3 LOAD: AVG 0.298159 MAX 0.315947 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32604.3 LDB: =============== DONE WITH MIGRATION ================ 32604.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44801000 504.476 -602.886 -90.0317 -602.886 -269.555 30.2784 -90.0317 30.2784 582.283 GPRESSURE: 44801000 468.494 -371.381 30.8835 -474.307 -236.852 -217.171 -49.3224 27.3934 601.529 PRESSAVG: 44801000 6.07432 -10.0517 -40.8396 -10.0517 15.1779 -35.1298 -40.8396 -35.1298 -5.52367 GPRESSAVG: 44801000 3.74188 -8.58152 -40.4077 -11.28 18.5317 -36.1675 -39.952 -35.613 -6.02068 TIMING: 44801000 CPU: 32606.5, 0.00900092/step Wall: 32606.5, 0.00900092/step, 12.9988 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44801000 1841.5717 10256.0925 6882.3544 91.5753 -67559.3378 -550.6840 0.0000 0.0000 21863.1271 -27175.3008 308.9589 -49038.4280 -27009.7848 310.0598 272.4016 277.7236 312008.1133 5.2429 5.4176 PRESSURE: 44801500 -167.951 -383.345 -56.4761 -383.345 -253.381 407.048 -56.4761 407.048 -152.885 GPRESSURE: 44801500 -183.477 -263.849 -8.57266 -524.303 -324.562 553.099 -8.07738 73.1681 12.3085 PRESSAVG: 44801500 6.86606 -17.6148 -19.701 -17.6148 -25.7371 11.1774 -19.701 11.1774 -19.6401 GPRESSAVG: 44801500 8.54548 -16.7775 -19.658 -15.3491 -27.2614 10.2568 -20.5207 9.44895 -18.0786 TIMING: 44801500 CPU: 32611, 0.00907323/step Wall: 32611, 0.00907323/step, 13.102 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44801500 1899.2931 10356.1061 6859.3528 78.1952 -67799.8883 -554.8392 0.0000 0.0000 22269.7933 -26891.9870 314.7057 -49161.7804 -26721.1191 311.0920 -191.4059 -165.2437 312320.4459 -12.8371 -12.2649 PRESSURE: 44802000 -129.773 148.865 75.4844 148.865 -115.76 150.697 75.4844 150.697 8.02034 GPRESSURE: 44802000 -104.515 142.255 58.3508 157.143 -79.8943 119.2 283.292 49.1215 -52.7285 PRESSAVG: 44802000 40.6147 -28.1626 46.9906 -28.1626 -45.9321 6.42726 46.9906 6.42726 12.5332 GPRESSAVG: 44802000 38.9188 -28.5247 44.1577 -28.2939 -44.9753 7.09098 46.7609 4.94297 11.3447 TIMING: 44802000 CPU: 32615.6, 0.00904213/step Wall: 32615.6, 0.00904213/step, 13.0558 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44802000 1845.4090 10380.0601 6874.3083 72.3060 -67945.8044 -507.8213 0.0000 0.0000 22034.1167 -27247.4255 311.3752 -49281.5422 -27074.9305 311.0231 -79.1708 -79.0458 312564.9409 2.4052 1.7627 LDB: ============= START OF LOAD BALANCING ============== 32618.4 LDB: ============== END OF LOAD BALANCING =============== 32618.4 LDB: =============== DONE WITH MIGRATION ================ 32618.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32618.8 LDB: Largest compute 280 load 0.039113 is 13.0% of average load 0.300630 LDB: Average compute 0.011357 is 3.8% of average load 0.300630 LDB: TIME 32618.8 LOAD: AVG 0.30063 MAX 0.327964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32618.8 LOAD: AVG 0.30063 MAX 0.327964 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32618.8 LOAD: AVG 0.30063 MAX 0.318407 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32618.8 LDB: =============== DONE WITH MIGRATION ================ 32618.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44802500 332.086 -252.41 -49.4155 -252.41 48.476 125.08 -49.4155 125.08 -317.813 GPRESSURE: 44802500 97.6252 -237.516 36.8646 -102.836 268.908 61.09 -129.44 98.4413 -271.753 PRESSAVG: 44802500 -7.91535 0.593808 -17.1667 0.593808 3.98333 -46.9732 -17.1667 -46.9732 -15.2695 GPRESSAVG: 44802500 -8.67552 -0.25849 -16.963 1.9262 4.02494 -47.0413 -18.9474 -47.3444 -14.7139 TIMING: 44802500 CPU: 32620.1, 0.00902986/step Wall: 32620.1, 0.00902986/step, 13.0369 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44802500 1876.3726 10471.0250 6867.9302 91.0396 -67843.6032 -581.3358 0.0000 0.0000 22027.2992 -27091.2724 311.2789 -49118.5716 -26914.0164 310.8643 20.9165 31.5935 311125.9760 -6.4005 -6.4548 PRESSURE: 44803000 -213.38 -249.105 175.78 -249.105 -354.982 -3.29749 175.78 -3.29749 -303.053 GPRESSURE: 44803000 -169.506 -92.8801 205.153 -219.556 -481.758 -66.0506 278.923 -76.9196 -221.805 PRESSAVG: 44803000 -30.0739 -30.3408 -5.45334 -30.3408 2.3504 -45.4412 -5.45334 -45.4412 -31.5695 GPRESSAVG: 44803000 -30.4671 -29.138 -7.11988 -31.1339 2.19343 -47.1399 -3.99334 -45.1587 -31.7156 TIMING: 44803000 CPU: 32624.6, 0.00895799/step Wall: 32624.6, 0.00895799/step, 12.9318 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44803000 1885.6153 10465.5784 6904.7552 74.1933 -67477.0046 -748.5702 0.0000 0.0000 21880.5911 -27014.8415 309.2057 -48895.4326 -26840.0258 310.4499 -290.4717 -291.0230 313496.1793 -19.7643 -19.9964 PRESSURE: 44803500 293.956 256.711 -309.188 256.711 135.888 -313.048 -309.188 -313.048 622.136 GPRESSURE: 44803500 356.148 209.874 -467.889 4.61447 200.123 -125.883 -147.347 -79.8631 535.871 PRESSAVG: 44803500 28.4684 -28.4483 -9.27972 -28.4483 -34.1628 -36.2181 -9.27972 -36.2181 29.3526 GPRESSAVG: 44803500 28.5853 -29.3395 -9.92842 -27.2744 -34.1698 -33.5799 -10.4024 -35.21 30.6859 TIMING: 44803500 CPU: 32629, 0.00889481/step Wall: 32629, 0.00889481/step, 12.8394 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44803500 1852.5335 10321.3060 6902.3065 75.8450 -67644.9568 -547.8420 0.0000 0.0000 21866.5072 -27174.3006 309.0067 -49040.8078 -26993.3374 311.0900 350.6603 364.0475 311723.3079 7.8861 8.3671 LDB: ============= START OF LOAD BALANCING ============== 32632.7 LDB: ============== END OF LOAD BALANCING =============== 32632.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32632.7 LDB: ============= START OF LOAD BALANCING ============== 32633.1 LDB: Largest compute 280 load 0.038835 is 12.9% of average load 0.301327 LDB: Average compute 0.011356 is 3.8% of average load 0.301327 LDB: TIME 32633.1 LOAD: AVG 0.301327 MAX 0.331038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3750.47 MB LDB: TIME 32633.1 LOAD: AVG 0.301327 MAX 0.331038 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: TIME 32633.1 LOAD: AVG 0.301327 MAX 0.31929 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3750.47 MB LDB: ============== END OF LOAD BALANCING =============== 32633.1 LDB: =============== DONE WITH MIGRATION ================ 32633.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44804000 58.718 406.743 -53.38 406.743 176.365 173.674 -53.38 173.674 261.877 GPRESSURE: 44804000 130.061 329.029 58.2447 307.764 210.336 157.104 67.0006 -64.2754 254.763 PRESSAVG: 44804000 -20.399 3.83088 -27.0334 3.83088 84.6878 -28.0946 -27.0334 -28.0946 9.51861 GPRESSAVG: 44804000 -19.4953 4.16475 -26.7313 4.14551 86.6198 -28.5061 -27.1137 -28.4056 9.47087 TIMING: 44804000 CPU: 32633.5, 0.00895954/step Wall: 32633.5, 0.00895954/step, 12.9316 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44804000 1885.5456 10321.1272 6868.4416 85.2731 -67740.1676 -614.6452 0.0000 0.0000 22050.9631 -27143.4622 311.6133 -49194.4252 -26974.3903 311.1292 165.6533 198.3864 310853.6242 24.6025 25.5318 PRESSURE: 44804500 6.68763 11.7126 -196.2 11.7126 -255.344 -489.112 -196.2 -489.112 -241.939 GPRESSURE: 44804500 38.3243 37.7739 -274.363 97.6708 -143.376 -597.432 -158.096 -444.262 -310.086 PRESSAVG: 44804500 -64.7304 -36.0317 -57.2905 -36.0317 64.4797 -55.4879 -57.2905 -55.4879 19.1876 GPRESSAVG: 44804500 -64.7721 -35.4157 -56.871 -34.4326 65.3603 -57.0937 -59.0739 -55.7119 19.8374 TIMING: 44804500 CPU: 32637.9, 0.00892914/step Wall: 32637.9, 0.00892914/step, 12.8865 hours remaining, 3750.468750 MB of memory in use. ENERGY: 44804500 1875.0918 10392.1594 6895.7419 84.2540 -67714.4273 -667.0087 0.0000 0.0000 21889.8955 -27244.2934 309.3372 -49134.1890 -27070.5255 311.1648 -163.5318 -138.3793 309342.7436 6.3123 6.8085 PRESSURE: 44805000 -1120.22 -381.281 -106.838 -381.281 -191.74 -61.534 -106.838 -61.534 -71.0799 GPRESSURE: 44805000 -1022.44 -236.095 -174.061 -354.802 -102.47 87.9908 -215.262 -287.751 -148.917 PRESSAVG: 44805000 -17.844 65.5732 2.83399 65.5732 21.8676 -61.7715 2.83399 -61.7715 -17.2651 GPRESSAVG: 44805000 -18.6815 64.8524 2.90762 64.9412 22.2227 -61.3379 -0.277613 -61.6068 -18.8909 TIMING: 44805000 CPU: 32642.4, 0.00893304/step Wall: 32642.4, 0.00893304/step, 12.8909 hours remaining, 3756.468750 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: 44805000 1835.5001 10426.2181 6866.6466 89.3517 -67786.2498 -419.7358 0.0000 0.0000 21721.7881 -27266.4810 306.9616 -48988.2691 -27100.5497 310.0171 -461.0117 -424.6101 313232.2156 -4.4138 -5.1166 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44805000 WRITING COORDINATES TO DCD FILE AT STEP 44805000 WRITING COORDINATES TO RESTART FILE AT STEP 44805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44805000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 32647.2 LDB: ============== END OF LOAD BALANCING =============== 32647.2 LDB: =============== DONE WITH MIGRATION ================ 32647.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32647.5 LDB: Largest compute 280 load 0.040493 is 13.4% of average load 0.301767 LDB: Average compute 0.011380 is 3.8% of average load 0.301767 LDB: TIME 32647.5 LOAD: AVG 0.301767 MAX 0.320976 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32647.5 LOAD: AVG 0.301767 MAX 0.320976 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32647.5 LOAD: AVG 0.301767 MAX 0.319483 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32647.5 LDB: =============== DONE WITH MIGRATION ================ 32647.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44805500 -160.174 -283.618 212.063 -283.618 -337.609 -178.055 212.063 -178.055 223.603 GPRESSURE: 44805500 -198.311 -198.928 294.642 -163.554 -126.741 -294.036 214.61 -142.012 138.356 PRESSAVG: 44805500 0.716183 -12.1884 18.669 -12.1884 -0.694543 -35.6834 18.669 -35.6834 -14.7597 GPRESSAVG: 44805500 2.42928 -10.1671 21.0164 -13.1416 -0.793657 -36.0234 20.7256 -33.9059 -15.2437 TIMING: 44805500 CPU: 32647, 0.00919665/step Wall: 32647, 0.00919664/step, 13.27 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44805500 1895.3490 10447.2437 6863.6529 73.5246 -67508.0256 -750.2272 0.0000 0.0000 22043.1792 -26935.3034 311.5033 -48978.4825 -26765.8311 310.8971 -91.3931 -62.2316 311440.6246 -4.9127 -4.5360 PRESSURE: 44806000 438.489 336.826 281.88 336.826 -94.0923 34.5971 281.88 34.5971 629.397 GPRESSURE: 44806000 438.453 350.458 369.936 127.814 60.9584 -84.6816 427.196 17.9339 523.285 PRESSAVG: 44806000 -65.9866 31.7651 46.2378 31.7651 49.0257 -37.7515 46.2378 -37.7515 3.08658 GPRESSAVG: 44806000 -65.084 29.5031 46.4503 30.718 49.7578 -33.9792 45.6301 -37.0085 2.19357 TIMING: 44806000 CPU: 32651.5, 0.00893352/step Wall: 32651.5, 0.00893352/step, 12.8891 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44806000 1772.7982 10362.0392 6900.8119 79.9263 -67610.6194 -615.2697 0.0000 0.0000 22136.2533 -26974.0603 312.8186 -49110.3135 -26790.8861 311.2516 324.5981 340.8987 311392.2960 -4.6248 -4.3775 PRESSURE: 44806500 14.4808 106.141 -69.9898 106.141 142.208 57.8624 -69.9898 57.8624 14.2455 GPRESSURE: 44806500 -1.72478 137.317 -44.4269 158.891 138.215 57.4932 -141.757 73.1173 -1.55274 PRESSAVG: 44806500 41.2484 25.8203 29.718 25.8203 36.5673 25.277 29.718 25.277 -7.62458 GPRESSAVG: 44806500 41.8283 25.1979 27.8871 25.0561 38.4423 24.3053 28.0314 24.7616 -6.1825 TIMING: 44806500 CPU: 32655.9, 0.0088935/step Wall: 32655.9, 0.0088935/step, 12.8301 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44806500 1864.8265 10401.0241 6863.9977 76.4291 -67844.3341 -393.0058 0.0000 0.0000 21868.7274 -27162.3350 309.0380 -49031.0624 -26997.6110 311.0217 56.9783 44.9791 312997.3238 23.3970 24.6960 LDB: ============= START OF LOAD BALANCING ============== 32661.4 LDB: ============== END OF LOAD BALANCING =============== 32661.4 LDB: =============== DONE WITH MIGRATION ================ 32661.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32661.8 LDB: Largest compute 280 load 0.041811 is 13.9% of average load 0.301461 LDB: Average compute 0.011369 is 3.8% of average load 0.301461 LDB: TIME 32661.8 LOAD: AVG 0.301461 MAX 0.326375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32661.8 LOAD: AVG 0.301461 MAX 0.326375 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32661.8 LOAD: AVG 0.301461 MAX 0.319317 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32661.8 LDB: =============== DONE WITH MIGRATION ================ 32661.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44807000 -408.228 18.5473 303.728 18.5473 -507.253 196.542 303.728 196.542 268.718 GPRESSURE: 44807000 -338.021 35.6206 290.396 -149.16 -514.117 209.741 194.118 493.24 275.613 PRESSAVG: 44807000 22.4424 38.1015 -29.7238 38.1015 -68.5514 -12.6252 -29.7238 -12.6252 15.2103 GPRESSAVG: 44807000 22.9936 40.5402 -30.0814 39.3212 -70.712 -12.1006 -29.2584 -11.9642 15.0229 TIMING: 44807000 CPU: 32660.4, 0.00892551/step Wall: 32660.4, 0.00892551/step, 12.875 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44807000 1906.7057 10322.3237 6880.1936 81.2036 -67677.5908 -604.9788 0.0000 0.0000 21837.4566 -27254.6865 308.5961 -49092.1431 -27084.4449 310.8448 -215.5876 -192.1753 312332.5997 -10.2996 -10.8985 PRESSURE: 44807500 -310.008 -241.924 270.719 -241.924 -155.537 -424.013 270.719 -424.013 470.619 GPRESSURE: 44807500 -90.958 -201.592 194.227 -280.827 -143.522 -481.082 273.859 -241.688 317.448 PRESSAVG: 44807500 15.1591 -47.7227 -22.9627 -47.7227 -43.6625 -8.60945 -22.9627 -8.60945 33.804 GPRESSAVG: 44807500 13.8652 -47.7529 -24.1064 -47.4762 -42.2408 -8.96643 -22.8849 -7.8776 32.4567 TIMING: 44807500 CPU: 32664.8, 0.00889187/step Wall: 32664.8, 0.00889188/step, 12.8253 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44807500 1900.1406 10476.1633 6882.3937 79.8119 -67960.4932 -514.0001 0.0000 0.0000 21920.8822 -27215.1017 309.7751 -49135.9838 -27040.1226 311.2990 1.6912 27.6559 310868.1795 1.7669 1.3604 PRESSURE: 44808000 -320.301 175.351 -438.602 175.351 -76.9096 270.185 -438.602 270.185 -283.186 GPRESSURE: 44808000 -153.649 8.17144 -326.624 103.735 -111.473 377.279 -359.254 242.79 -243.142 PRESSAVG: 44808000 -9.31272 -33.5783 -9.82642 -33.5783 -28.5699 -33.6276 -9.82642 -33.6276 0.720488 GPRESSAVG: 44808000 -9.52319 -33.0096 -8.70145 -33.719 -29.2824 -33.3191 -8.60902 -34.307 1.41366 TIMING: 44808000 CPU: 32669.3, 0.00890236/step Wall: 32669.3, 0.00890236/step, 12.8392 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44808000 1854.5253 10386.9565 6825.6527 71.5872 -67618.8826 -558.4701 0.0000 0.0000 21831.0500 -27207.5812 308.5056 -49038.6312 -27037.0943 308.9523 -226.7988 -169.4213 312302.6886 -12.3874 -12.4640 PRESSURE: 44808500 494.766 26.8764 67.0697 26.8764 386.866 267.391 67.0697 267.391 415.223 GPRESSURE: 44808500 445.109 -34.5282 110.901 144.13 302.076 145.483 162.037 422.131 609.96 PRESSAVG: 44808500 44.4768 -14.8631 28.8052 -14.8631 -25.694 5.05203 28.8052 5.05203 12.1731 GPRESSAVG: 44808500 45.7516 -15.3624 27.0342 -15.4933 -25.4773 3.39794 28.3339 5.93252 13.3998 TIMING: 44808500 CPU: 32673.8, 0.00895291/step Wall: 32673.8, 0.00895291/step, 12.9108 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44808500 1874.1860 10334.5558 6828.5157 84.9177 -68212.6841 -294.2600 0.0000 0.0000 21998.4171 -27386.3517 310.8707 -49384.7688 -27216.1554 309.2201 432.2851 452.3816 311080.9954 10.3186 11.2247 LDB: ============= START OF LOAD BALANCING ============== 32675.7 LDB: ============== END OF LOAD BALANCING =============== 32675.7 LDB: =============== DONE WITH MIGRATION ================ 32675.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32676.1 LDB: Largest compute 2566 load 0.038866 is 12.9% of average load 0.300921 LDB: Average compute 0.011356 is 3.8% of average load 0.300921 LDB: TIME 32676.1 LOAD: AVG 0.300921 MAX 0.320414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32676.1 LOAD: AVG 0.300921 MAX 0.320414 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32676.1 LOAD: AVG 0.300921 MAX 0.318653 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32676.1 LDB: =============== DONE WITH MIGRATION ================ 32676.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44809000 375.968 629.991 -145.998 629.991 184.186 -131.619 -145.998 -131.619 166.098 GPRESSURE: 44809000 380.606 559.835 -158.404 671.421 112.049 -122.01 -137.713 -372.023 280.02 PRESSAVG: 44809000 -22.0813 27.2808 31.4698 27.2808 -36.5375 -35.8232 31.4698 -35.8232 -46.1368 GPRESSAVG: 44809000 -23.5137 28.3526 33.3394 25.3192 -35.5089 -34.9076 30.3518 -35.2163 -45.5978 TIMING: 44809000 CPU: 32678.2, 0.00887126/step Wall: 32678.2, 0.00887126/step, 12.7919 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44809000 1832.0750 10387.6347 6865.8349 88.9668 -67780.7450 -658.2589 0.0000 0.0000 22149.9799 -27114.5126 313.0126 -49264.4926 -26934.8171 309.7023 242.0843 257.5584 310830.2478 -34.9185 -34.8735 PRESSURE: 44809500 398.506 -169.857 274.855 -169.857 243.814 -167.645 274.855 -167.645 36.0216 GPRESSURE: 44809500 432.702 -278.278 260.642 -28.3331 287.357 -203.442 365.223 -230.26 52.754 PRESSAVG: 44809500 -9.45558 -6.99092 29.2961 -6.99092 -38.6624 -7.02655 29.2961 -7.02655 -7.42287 GPRESSAVG: 44809500 -7.94718 -7.88051 27.8425 -3.87834 -38.436 -5.71737 33.1349 -5.89422 -8.37389 TIMING: 44809500 CPU: 32682.7, 0.00893424/step Wall: 32682.7, 0.00893424/step, 12.8814 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44809500 1911.0683 10565.2105 6920.7544 93.0654 -67731.0988 -663.8588 0.0000 0.0000 21888.4938 -27016.3652 309.3174 -48904.8590 -26846.3755 311.1202 226.1137 257.6043 310383.2069 -18.5136 -18.2524 PRESSURE: 44810000 -371.029 453.484 656.499 453.484 -64.2029 -220.893 656.499 -220.893 -99.1742 GPRESSURE: 44810000 -252.711 332.225 410.961 184.795 -35.9739 -286.536 781.715 -149.747 -182.463 PRESSAVG: 44810000 -11.63 -9.10707 57.8651 -9.10707 62.1166 11.453 57.8651 11.453 23.6641 GPRESSAVG: 44810000 -13.5419 -9.93004 60.2901 -10.3937 61.6583 12.1679 54.6958 13.1979 25.3907 TIMING: 44810000 CPU: 32687.1, 0.00885605/step Wall: 32687.1, 0.00885605/step, 12.7675 hours remaining, 3756.468750 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: 44810000 1828.4708 10296.5807 6935.1382 83.4850 -67498.1448 -742.4875 0.0000 0.0000 22070.4726 -27026.4850 311.8890 -49096.9576 -26852.2150 311.3533 -178.1352 -157.0491 311155.0165 24.7169 24.5023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44810000 WRITING COORDINATES TO DCD FILE AT STEP 44810000 WRITING COORDINATES TO RESTART FILE AT STEP 44810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44810000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 32689.9 LDB: ============== END OF LOAD BALANCING =============== 32689.9 LDB: =============== DONE WITH MIGRATION ================ 32689.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32690.3 LDB: Largest compute 280 load 0.039990 is 13.3% of average load 0.299780 LDB: Average compute 0.011349 is 3.8% of average load 0.299780 LDB: TIME 32690.3 LOAD: AVG 0.29978 MAX 0.329641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32690.3 LOAD: AVG 0.29978 MAX 0.329641 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32690.3 LOAD: AVG 0.29978 MAX 0.317245 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32690.3 LDB: =============== DONE WITH MIGRATION ================ 32690.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44810500 -211.557 223.367 -400.284 223.367 -411.039 202.231 -400.284 202.231 -308.103 GPRESSURE: 44810500 -264.088 239.699 -293.746 166.538 -460.099 44.1341 -191.844 199.255 -192.604 PRESSAVG: 44810500 56.1446 3.76656 22.0758 3.76656 -64.5209 23.222 22.0758 23.222 -12.0394 GPRESSAVG: 44810500 56.45 6.35088 22.6133 3.0558 -65.6746 22.0508 24.0533 22.9932 -12.1334 TIMING: 44810500 CPU: 32691.5, 0.00890045/step Wall: 32691.5, 0.00890045/step, 12.8302 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44810500 1884.2823 10448.1919 6802.8640 83.0206 -67567.0169 -681.6826 0.0000 0.0000 22037.3326 -26993.0082 311.4207 -49030.3408 -26827.0461 311.0849 -310.2331 -305.5970 312621.0492 -6.8053 -7.1193 PRESSURE: 44811000 435.07 8.8347 59.3611 8.8347 -404.829 76.8921 59.3611 76.8921 -237.416 GPRESSURE: 44811000 299.47 -206.673 93.7312 66.3221 -403.508 -55.6458 65.2208 78.8037 -42.9741 PRESSAVG: 44811000 82.5105 -1.34046 -13.1082 -1.34046 -43.1205 38.3505 -13.1082 38.3505 6.74822 GPRESSAVG: 44811000 81.1192 -1.60931 -11.7591 -3.77002 -44.6094 38.6351 -14.2812 37.0662 7.68303 TIMING: 44811000 CPU: 32696, 0.0089624/step Wall: 32696, 0.0089624/step, 12.9183 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44811000 1809.3915 10339.6861 6834.7863 75.8811 -67512.9104 -649.6342 0.0000 0.0000 21978.5982 -27124.2015 310.5907 -49102.7996 -26951.8105 310.3612 -69.0581 -49.0039 312826.5031 15.3794 14.7309 PRESSURE: 44811500 -178.329 83.1799 -33.2979 83.1799 -41.0929 -329.567 -33.2979 -329.567 -656.761 GPRESSURE: 44811500 -4.23096 7.69139 -22.1122 85.7575 -166.377 -230.145 -68.4314 -198.196 -677.853 PRESSAVG: 44811500 25.1863 -4.62323 23.5773 -4.62323 -62.3193 33.6132 23.5773 33.6132 -67.1389 GPRESSAVG: 44811500 26.0932 -4.3012 22.9411 -1.98377 -62.9051 32.4781 25.5264 34.2709 -69.0279 TIMING: 44811500 CPU: 32700.5, 0.00894776/step Wall: 32700.5, 0.00894776/step, 12.896 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44811500 1923.3667 10383.2881 6873.7857 86.3356 -67735.1351 -751.3136 0.0000 0.0000 22114.1581 -27105.5146 312.5063 -49219.6727 -26937.8645 311.2748 -292.0612 -282.8203 310994.2486 -34.7573 -35.2799 LDB: ============= START OF LOAD BALANCING ============== 32704.2 LDB: ============== END OF LOAD BALANCING =============== 32704.2 LDB: =============== DONE WITH MIGRATION ================ 32704.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32704.6 LDB: Largest compute 280 load 0.038791 is 12.9% of average load 0.301332 LDB: Average compute 0.011372 is 3.8% of average load 0.301332 LDB: TIME 32704.6 LOAD: AVG 0.301332 MAX 0.326475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32704.6 LOAD: AVG 0.301332 MAX 0.326475 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32704.6 LOAD: AVG 0.301332 MAX 0.319277 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32704.6 LDB: =============== DONE WITH MIGRATION ================ 32704.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44812000 177.906 -350.949 393.373 -350.949 582.432 263.165 393.373 263.165 501.296 GPRESSURE: 44812000 51.337 -199.545 373.953 -328.872 682.154 197.049 319.598 174.008 563.86 PRESSAVG: 44812000 -15.9511 -49.2562 27.5641 -49.2562 -5.74321 88.2745 27.5641 88.2745 15.6683 GPRESSAVG: 44812000 -17.6706 -48.2012 28.0477 -48.9857 -6.49299 88.8557 25.4293 91.0571 15.3193 TIMING: 44812000 CPU: 32705, 0.00903234/step Wall: 32705, 0.00903234/step, 13.0166 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44812000 1868.6400 10364.0421 6887.5172 92.9430 -67946.2502 -330.0924 0.0000 0.0000 21939.6582 -27123.5421 310.0404 -49063.2002 -26947.6287 310.7793 420.5450 432.4503 311972.0125 -2.0086 -2.9481 PRESSURE: 44812500 -367.955 -188.116 -47.2135 -188.116 -371.762 201.061 -47.2135 201.061 141.278 GPRESSURE: 44812500 -346.483 72.8468 -32.7338 -135.897 -213.619 40.451 -68.0215 244.473 50.1944 PRESSAVG: 44812500 36.8481 -4.25796 44.3671 -4.25796 25.0364 -15.2456 44.3671 -15.2456 -5.4688 GPRESSAVG: 44812500 37.5159 -2.73137 43.457 -6.83396 24.8299 -12.8655 43.9156 -15.0245 -7.81695 TIMING: 44812500 CPU: 32709.5, 0.00899476/step Wall: 32709.5, 0.00899476/step, 12.9612 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44812500 1898.4592 10417.9821 6896.7749 79.1566 -67637.2406 -676.9305 0.0000 0.0000 21734.9893 -27286.8090 307.1481 -49021.7983 -27115.1006 310.8864 -199.4798 -169.9692 311530.8659 18.8052 18.1763 PRESSURE: 44813000 153.866 -234.528 -168.392 -234.528 216.102 275.85 -168.392 275.85 144.534 GPRESSURE: 44813000 335.197 -47.1073 -101.906 -437.335 177.681 204.314 -234.365 312.197 93.8318 PRESSAVG: 44813000 4.63194 28.4422 45.2858 28.4422 -60.4222 -20.4638 45.2858 -20.4638 36.5384 GPRESSAVG: 44813000 5.2686 27.2748 44.3843 28.9217 -59.6457 -21.5825 45.0092 -17.2265 38.6117 TIMING: 44813000 CPU: 32714, 0.009058/step Wall: 32714, 0.009058/step, 13.0511 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44813000 1836.5039 10400.4447 6873.8055 82.4979 -67530.6831 -699.2211 0.0000 0.0000 21850.4669 -27186.1853 308.7800 -49036.6522 -27032.2550 309.9743 171.5007 202.2366 310544.5696 -6.4173 -5.2552 LDB: ============= START OF LOAD BALANCING ============== 32718.7 LDB: ============== END OF LOAD BALANCING =============== 32718.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32718.7 LDB: ============= START OF LOAD BALANCING ============== 32719 LDB: Largest compute 2566 load 0.038713 is 12.8% of average load 0.301678 LDB: Average compute 0.011363 is 3.8% of average load 0.301678 LDB: TIME 32719 LOAD: AVG 0.301678 MAX 0.33102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32719 LOAD: AVG 0.301678 MAX 0.33102 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32719 LOAD: AVG 0.301678 MAX 0.319156 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32719 LDB: =============== DONE WITH MIGRATION ================ 32719 Info: useSync: 1 useProxySync: 0 PRESSURE: 44813500 -453.021 -292.349 80.5465 -292.349 -296.577 238.788 80.5465 238.788 -607.113 GPRESSURE: 44813500 -264.726 -359.436 -158.21 -111.165 -357.914 45.8232 54.8698 88.0457 -602.987 PRESSAVG: 44813500 -13.5799 -11.6531 9.14926 -11.6531 -53.4715 8.42291 9.14926 8.42291 7.84996 GPRESSAVG: 44813500 -10.1588 -9.30359 10.2609 -12.0587 -53.4543 9.4889 8.89194 9.04649 6.607 TIMING: 44813500 CPU: 32718.5, 0.00897583/step Wall: 32718.5, 0.00897583/step, 12.9314 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44813500 1919.8416 10435.4160 6877.5067 78.3498 -67520.7220 -663.9919 0.0000 0.0000 21949.5967 -26924.0031 310.1808 -48873.5997 -26745.5602 310.6153 -452.2370 -408.5422 311178.7268 -19.7338 -19.0020 PRESSURE: 44814000 92.7691 -261.421 -56.111 -261.421 -201.79 -144.512 -56.111 -144.512 -720.8 GPRESSURE: 44814000 40.1126 -246.092 6.59468 -187.883 -149.411 -253.476 23.7121 -150.106 -594.041 PRESSAVG: 44814000 -34.4752 -67.1951 69.7311 -67.1951 18.132 -16.1917 69.7311 -16.1917 11.1341 GPRESSAVG: 44814000 -35.5043 -66.5528 70.7241 -68.7973 17.1935 -16.1253 70.0863 -19.5456 12.1606 TIMING: 44814000 CPU: 32723, 0.00898824/step Wall: 32723, 0.00898824/step, 12.9481 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44814000 1935.7404 10371.2777 6876.7710 78.1801 -67764.3990 -678.7941 0.0000 0.0000 22151.7393 -27029.4844 313.0374 -49181.2238 -26853.4575 312.0220 -276.6070 -234.4464 310937.2139 -1.7364 -2.0501 PRESSURE: 44814500 -781.689 -115.572 122.302 -115.572 -223.603 -17.8081 122.302 -17.8081 75.0572 GPRESSURE: 44814500 -497.803 -76.8085 56.5231 -237.236 -314.141 14.2779 188.566 13.939 -102.291 PRESSAVG: 44814500 -26.758 -50.9775 28.5958 -50.9775 10.5927 -44.1055 28.5958 -44.1055 1.55727 GPRESSAVG: 44814500 -24.7018 -53.8014 26.6513 -51.2692 11.1097 -43.8451 29.4011 -43.334 0.281625 TIMING: 44814500 CPU: 32727.5, 0.0089745/step Wall: 32727.5, 0.0089745/step, 12.927 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44814500 1851.4876 10421.4545 6843.4483 85.8924 -67503.8433 -779.5890 0.0000 0.0000 21926.7517 -27154.3978 309.8580 -49081.1495 -26991.9210 310.7716 -310.0782 -304.7449 310909.1691 -4.8693 -4.4368 LDB: ============= START OF LOAD BALANCING ============== 32733 LDB: ============== END OF LOAD BALANCING =============== 32733 LDB: =============== DONE WITH MIGRATION ================ 32733 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32733.4 LDB: Largest compute 280 load 0.038881 is 12.9% of average load 0.301022 LDB: Average compute 0.011351 is 3.8% of average load 0.301022 LDB: TIME 32733.4 LOAD: AVG 0.301022 MAX 0.328879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32733.4 LOAD: AVG 0.301022 MAX 0.328879 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32733.4 LOAD: AVG 0.301022 MAX 0.31863 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32733.4 LDB: =============== DONE WITH MIGRATION ================ 32733.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44815000 -12.265 -162.437 -61.2197 -162.437 -547.813 266.593 -61.2197 266.593 289.961 GPRESSURE: 44815000 -89.5614 -55.2342 -1.98293 -116.485 -415.092 332.312 -269.706 323.791 230.045 PRESSAVG: 44815000 -48.8859 -32.1288 27.8731 -32.1288 25.0304 -35.7467 27.8731 -35.7467 -20.1585 GPRESSAVG: 44815000 -48.8428 -34.0377 27.8665 -32.4889 24.8428 -35.5743 27.8841 -33.9696 -20.031 TIMING: 44815000 CPU: 32732, 0.00900938/step Wall: 32732, 0.00900938/step, 12.976 hours remaining, 3756.468750 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: 44815000 1903.2209 10374.5296 6904.7714 78.2639 -67631.7697 -743.5703 0.0000 0.0000 21886.3204 -27228.2339 309.2866 -49114.5543 -27055.9003 309.9159 -90.0388 -91.5361 310901.9301 -14.6713 -14.6770 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44815000 WRITING COORDINATES TO DCD FILE AT STEP 44815000 WRITING COORDINATES TO RESTART FILE AT STEP 44815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44815500 4.19721 52.2361 -363.338 52.2361 -453.393 -172.61 -363.338 -172.61 -150.823 GPRESSURE: 44815500 -105.774 159.802 -212.186 253.565 -370.66 -161.376 -156.95 -37.3957 -114.523 PRESSAVG: 44815500 -7.64165 -15.2716 -4.93717 -15.2716 -23.7526 43.3229 -4.93717 43.3229 17.492 GPRESSAVG: 44815500 -8.57498 -13.9089 -3.87997 -16.6735 -25.0073 45.1848 -6.09917 43.5524 16.872 TIMING: 44815500 CPU: 32736.5, 0.0089883/step Wall: 32736.5, 0.0089883/step, 12.9444 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44815500 1869.2945 10375.4869 6866.2959 81.7267 -67379.1271 -772.6380 0.0000 0.0000 21854.2728 -27104.6883 308.8338 -48958.9611 -26930.3677 310.0800 -200.0061 -196.9855 311701.3161 -4.6341 -5.5701 PRESSURE: 44816000 502.154 -2.0827 -295.005 -2.0827 1083.52 319.547 -295.005 319.547 517.365 GPRESSURE: 44816000 583.612 -56.8943 -303.207 107.962 989.751 231.155 -370.713 220.292 603.031 PRESSAVG: 44816000 24.016 37.4877 -21.6261 37.4877 51.55 -41.2261 -21.6261 -41.2261 -4.77502 GPRESSAVG: 44816000 25.2678 36.0095 -23.1044 37.4044 51.6571 -42.0733 -21.4581 -40.7108 -5.31658 TIMING: 44816000 CPU: 32741, 0.00892413/step Wall: 32741, 0.00892413/step, 12.8507 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44816000 1851.3485 10400.0244 6893.0733 91.8861 -67703.6678 -574.4999 0.0000 0.0000 21978.4426 -27063.3929 310.5885 -49041.8355 -26907.2746 310.7978 701.0126 725.4647 311261.6565 23.5970 23.8695 PRESSURE: 44816500 -84.1381 -274.619 27.1152 -274.619 -316.364 -257.524 27.1152 -257.524 -481.142 GPRESSURE: 44816500 -39.0186 -208.957 24.355 -316.174 -325.107 -324.744 -129.628 -85.2102 -385.953 PRESSAVG: 44816500 -16.8765 -19.4846 -63.1533 -19.4846 -3.91178 -29.7177 -63.1533 -29.7177 -6.14013 GPRESSAVG: 44816500 -16.663 -17.9394 -62.6325 -19.4432 -3.21696 -30.664 -62.318 -29.0925 -6.34914 TIMING: 44816500 CPU: 32745.5, 0.00899024/step Wall: 32745.5, 0.00899024/step, 12.9447 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44816500 1847.2343 10411.9300 6921.1175 78.6251 -67490.9951 -692.0304 0.0000 0.0000 21909.7891 -27014.3293 309.6183 -48924.1184 -26842.1781 311.3369 -293.8814 -250.0262 313251.2533 -8.9761 -8.7430 LDB: ============= START OF LOAD BALANCING ============== 32747.4 LDB: ============== END OF LOAD BALANCING =============== 32747.4 LDB: =============== DONE WITH MIGRATION ================ 32747.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32747.8 LDB: Largest compute 122 load 0.037545 is 12.5% of average load 0.300313 LDB: Average compute 0.011338 is 3.8% of average load 0.300313 LDB: TIME 32747.8 LOAD: AVG 0.300313 MAX 0.329111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32747.8 LOAD: AVG 0.300313 MAX 0.329111 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32747.8 LOAD: AVG 0.300313 MAX 0.31754 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32747.8 LDB: =============== DONE WITH MIGRATION ================ 32747.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44817000 109.865 -230.762 -168.177 -230.762 85.8226 13.6522 -168.177 13.6522 -168.183 GPRESSURE: 44817000 252.009 -55.2052 -151.399 -262.743 -37.4965 27.1041 -198.998 3.83735 -203.47 PRESSAVG: 44817000 13.9079 -11.6198 35.7491 -11.6198 -30.4795 24.5028 35.7491 24.5028 18.5976 GPRESSAVG: 44817000 15.2004 -12.111 35.0797 -10.5865 -30.6109 25.6697 33.8923 25.0198 16.5653 TIMING: 44817000 CPU: 32749.9, 0.00895478/step Wall: 32749.9, 0.00895478/step, 12.8924 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44817000 1859.1690 10461.4448 6862.4117 83.8882 -67748.7025 -583.8569 0.0000 0.0000 22025.5046 -27040.1410 311.2535 -49065.6456 -26869.2534 310.1938 9.1683 3.6808 312563.7743 0.6753 0.3849 PRESSURE: 44817500 260.658 426.749 -70.1814 426.749 61.2413 173.747 -70.1814 173.747 -941.662 GPRESSURE: 44817500 320.87 384.136 -247.915 285.71 174.018 167.877 5.98509 108.695 -980.094 PRESSAVG: 44817500 70.0848 -2.94734 -12.9362 -2.94734 -30.4118 18.9839 -12.9362 18.9839 28.5099 GPRESSAVG: 44817500 71.4592 -3.43983 -13.1882 -4.50984 -30.3114 18.3656 -13.2031 16.7363 27.1225 TIMING: 44817500 CPU: 32754.4, 0.00898421/step Wall: 32754.4, 0.00898421/step, 12.9335 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44817500 1856.1186 10362.8441 6932.3123 93.6915 -67744.4807 -691.5286 0.0000 0.0000 22087.8065 -27103.2363 312.1339 -49191.0428 -26930.3210 310.8350 -206.5874 -161.7354 311213.2575 22.7276 22.7568 PRESSURE: 44818000 366.246 171.054 -6.04693 171.054 378.341 -283.023 -6.04693 -283.023 210.01 GPRESSURE: 44818000 352.945 185.585 120.238 -46.0912 506.827 -200.349 -114.549 70.5488 147.254 PRESSAVG: 44818000 88.4567 -7.33773 -24.218 -7.33773 -61.108 -18.7945 -24.218 -18.7945 -21.9728 GPRESSAVG: 44818000 88.3473 -8.20804 -23.6557 -7.61441 -62.9207 -19.0412 -25.5879 -17.2461 -21.7788 TIMING: 44818000 CPU: 32758.9, 0.0089619/step Wall: 32758.9, 0.0089619/step, 12.9002 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44818000 1848.5146 10278.7239 6934.5622 73.6191 -67662.0191 -659.0650 0.0000 0.0000 21821.9557 -27363.7086 308.3771 -49185.6643 -27178.1230 309.8963 318.1990 335.6755 310598.4281 1.7920 1.2159 LDB: ============= START OF LOAD BALANCING ============== 32761.7 LDB: ============== END OF LOAD BALANCING =============== 32761.7 LDB: =============== DONE WITH MIGRATION ================ 32761.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32762.1 LDB: Largest compute 2552 load 0.038386 is 12.8% of average load 0.300769 LDB: Average compute 0.011324 is 3.8% of average load 0.300769 LDB: TIME 32762.1 LOAD: AVG 0.300769 MAX 0.323201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32762.1 LOAD: AVG 0.300769 MAX 0.323201 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32762.1 LOAD: AVG 0.300769 MAX 0.317832 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32762.1 LDB: =============== DONE WITH MIGRATION ================ 32762.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44818500 -531.405 188.37 659.815 188.37 387.467 13.8333 659.815 13.8333 374.377 GPRESSURE: 44818500 -209.238 204.713 644.533 145.797 256.604 264.054 501.102 -151.078 204.96 PRESSAVG: 44818500 51.1392 -54.3026 -4.67212 -54.3026 -55.2435 14.8414 -4.67212 14.8414 -0.343687 GPRESSAVG: 44818500 50.0226 -53.2596 -6.41342 -53.6315 -54.9547 16.0679 -4.61103 13.7534 1.0474 TIMING: 44818500 CPU: 32763.4, 0.00896042/step Wall: 32763.4, 0.00896042/step, 12.8968 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44818500 1889.3573 10342.2134 6872.1250 100.2688 -67783.7970 -515.4505 0.0000 0.0000 21816.8626 -27278.4204 308.3051 -49095.2830 -27111.3922 309.3882 76.8128 84.1088 311372.0582 -1.4827 -1.2949 PRESSURE: 44819000 71.7453 -451.635 -11.6871 -451.635 -185.375 138.004 -11.6871 138.004 406.189 GPRESSURE: 44819000 131.859 -475.9 52.7272 -549.097 18.54 201.264 -257.492 232.355 198.343 PRESSAVG: 44819000 -24.8465 -22.7641 88.971 -22.7641 -0.806413 -28.5643 88.971 -28.5643 -33.2261 GPRESSAVG: 44819000 -23.0838 -20.586 92.0498 -20.4819 -0.231861 -28.0766 89.5485 -28.7728 -32.8294 TIMING: 44819000 CPU: 32767.9, 0.00902311/step Wall: 32767.9, 0.00902311/step, 12.9858 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44819000 1883.1325 10360.4171 6827.9826 91.2678 -67916.9392 -535.1023 0.0000 0.0000 21708.6037 -27580.6378 306.7752 -49289.2416 -27414.6426 308.9842 97.5199 116.2475 311173.5734 -19.6263 -18.7150 PRESSURE: 44819500 573.646 -6.40647 388.671 -6.40647 53.8211 -43.5212 388.671 -43.5212 -122.264 GPRESSURE: 44819500 679.458 -48.6567 339.175 202.932 74.583 -29.686 244.281 55.1482 -222.826 PRESSAVG: 44819500 -32.1039 -77.5854 38.9573 -77.5854 30.9077 0.288694 38.9573 0.288694 -1.69301 GPRESSAVG: 44819500 -29.9776 -78.0477 38.9323 -75.8545 32.1758 -0.112075 37.6069 2.40539 -3.67722 TIMING: 44819500 CPU: 32772.4, 0.00896178/step Wall: 32772.4, 0.00896178/step, 12.8963 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44819500 1877.7925 10450.2100 6873.2885 89.1462 -67848.1819 -609.3765 0.0000 0.0000 21863.5331 -27303.5881 308.9646 -49167.1212 -27139.4411 308.8046 168.4013 177.0717 311072.0744 -0.9631 -0.4930 LDB: ============= START OF LOAD BALANCING ============== 32776.1 LDB: ============== END OF LOAD BALANCING =============== 32776.1 LDB: =============== DONE WITH MIGRATION ================ 32776.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32776.5 LDB: Largest compute 2566 load 0.037402 is 12.4% of average load 0.301015 LDB: Average compute 0.011358 is 3.8% of average load 0.301015 LDB: TIME 32776.5 LOAD: AVG 0.301015 MAX 0.323359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32776.5 LOAD: AVG 0.301015 MAX 0.323359 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32776.5 LOAD: AVG 0.301015 MAX 0.318226 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32776.5 LDB: =============== DONE WITH MIGRATION ================ 32776.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44820000 34.5496 83.4913 -181.215 83.4913 664.485 -182.973 -181.215 -182.973 -277.098 GPRESSURE: 44820000 122.217 196.852 -210.839 -3.46819 631.455 -190.011 -123.062 -158.472 -299.432 PRESSAVG: 44820000 3.96281 -11.0716 -11.0287 -11.0716 52.022 -17.6718 -11.0287 -17.6718 7.13605 GPRESSAVG: 44820000 3.33373 -10.5791 -13.4108 -11.4847 53.0858 -17.6088 -9.21851 -17.1752 8.04554 TIMING: 44820000 CPU: 32776.9, 0.00900902/step Wall: 32776.9, 0.00900902/step, 12.963 hours remaining, 3756.468750 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: 44820000 1877.0348 10429.3487 6835.0163 72.6752 -67688.8998 -634.7242 0.0000 0.0000 21927.9162 -27181.6328 309.8745 -49109.5490 -27015.4546 310.3473 140.6453 151.4136 311772.3137 21.0403 21.4884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44820000 WRITING COORDINATES TO DCD FILE AT STEP 44820000 WRITING COORDINATES TO RESTART FILE AT STEP 44820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44820500 -223.236 406.516 -27.7571 406.516 82.6284 -62.9558 -27.7571 -62.9558 1021.22 GPRESSURE: 44820500 -64.6833 361.584 12.7481 463.864 91.351 -20.041 37.8445 -43.6942 937.446 PRESSAVG: 44820500 -85.7419 -4.17339 12.4377 -4.17339 94.8383 -4.39733 12.4377 -4.39733 -12.6156 GPRESSAVG: 44820500 -85.6308 -4.42425 13.2494 -2.22729 91.8777 -6.49771 12.4112 -5.76169 -13.5396 TIMING: 44820500 CPU: 32781.4, 0.00899093/step Wall: 32781.4, 0.00899094/step, 12.9357 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44820500 1857.7131 10449.2620 6889.6084 69.8103 -67783.0147 -433.0296 0.0000 0.0000 21739.0851 -27210.5654 307.2060 -48949.6505 -27049.2315 310.3200 293.5372 321.3713 310765.3146 -1.1731 -2.4309 PRESSURE: 44821000 -112.299 389.951 218.052 389.951 118.435 -129.415 218.052 -129.415 378.259 GPRESSURE: 44821000 -41.2149 287.396 259.887 483.957 2.6594 -130.51 184.842 -351.584 459.879 PRESSAVG: 44821000 -29.4822 -41.6292 84.0621 -41.6292 -54.9285 15.614 84.0621 15.614 -2.79423 GPRESSAVG: 44821000 -29.4209 -40.9391 83.1953 -42.4906 -53.5416 16.1902 83.199 16.6445 -1.70948 TIMING: 44821000 CPU: 32785.9, 0.00903744/step Wall: 32785.9, 0.00903744/step, 13.0014 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44821000 1869.4913 10405.0074 6859.5635 77.6154 -67792.0937 -511.1625 0.0000 0.0000 21779.9507 -27311.6280 307.7835 -49091.5787 -27149.3202 310.5662 128.1316 140.4410 312159.9193 -29.0683 -28.2240 LDB: ============= START OF LOAD BALANCING ============== 32790.5 LDB: ============== END OF LOAD BALANCING =============== 32790.5 LDB: =============== DONE WITH MIGRATION ================ 32790.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32790.9 LDB: Largest compute 280 load 0.039323 is 13.1% of average load 0.299982 LDB: Average compute 0.011332 is 3.8% of average load 0.299982 LDB: TIME 32790.9 LOAD: AVG 0.299982 MAX 0.328906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32790.9 LOAD: AVG 0.299982 MAX 0.328906 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32790.9 LOAD: AVG 0.299982 MAX 0.317195 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32790.9 LDB: =============== DONE WITH MIGRATION ================ 32790.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44821500 -41.5669 311.338 -146.642 311.338 291.209 -156.071 -146.642 -156.071 -369.237 GPRESSURE: 44821500 87.7022 16.8998 -307.133 -9.47183 149.863 0.0286563 -73.6629 -188.756 -276.905 PRESSAVG: 44821500 -51.3858 2.16937 -8.88764 2.16937 89.7936 -34.6525 -8.88764 -34.6525 13.0089 GPRESSAVG: 44821500 -50.4668 1.77722 -6.45737 3.24714 91.5385 -34.5474 -11.8155 -35.2912 14.1304 TIMING: 44821500 CPU: 32790.4, 0.00899513/step Wall: 32790.4, 0.00899513/step, 12.9392 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44821500 1889.3661 10409.8205 6905.5742 85.1049 -67901.5230 -651.0083 0.0000 0.0000 22016.9323 -27245.7333 311.1324 -49262.6656 -27083.8488 310.2432 -39.8648 -13.1131 311186.5928 17.1389 18.4007 PRESSURE: 44822000 492.225 -107.43 332.906 -107.43 510.821 -389.986 332.906 -389.986 123.72 GPRESSURE: 44822000 450.89 -183.723 295.209 -167.75 544.133 -378.122 404.829 -335.931 200.135 PRESSAVG: 44822000 -9.27654 -40.0341 20.7063 -40.0341 43.7699 -15.731 20.7063 -15.731 -7.13722 GPRESSAVG: 44822000 -8.69797 -39.2419 18.1684 -41.3909 42.5764 -14.43 20.4671 -14.0679 -6.56728 TIMING: 44822000 CPU: 32794.9, 0.00896114/step Wall: 32794.9, 0.00896114/step, 12.8891 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44822000 1858.6986 10215.9035 6843.6607 86.4203 -67693.1936 -637.1377 0.0000 0.0000 21841.0284 -27484.6199 308.6466 -49325.6483 -27304.6673 309.9813 375.5887 398.3859 310294.8152 9.1187 9.1037 PRESSURE: 44822500 115.6 -268.447 25.5832 -268.447 -14.9263 302.588 25.5832 302.588 12.9145 GPRESSURE: 44822500 -14.264 -284.698 -96.9654 -129.206 -15.5321 365.566 104.254 154.932 149.379 PRESSAVG: 44822500 -24.3926 -71.4355 -4.80658 -71.4355 91.147 -43.68 -4.80658 -43.68 13.6923 GPRESSAVG: 44822500 -21.6112 -70.834 -5.37157 -71.0784 90.7708 -44.5419 -7.642 -43.3875 13.4388 TIMING: 44822500 CPU: 32799.4, 0.00893985/step Wall: 32799.4, 0.00893984/step, 12.8572 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44822500 1807.6596 10304.8209 6872.4031 89.3520 -67674.2784 -707.1805 0.0000 0.0000 21971.4791 -27335.7442 310.4901 -49307.2233 -27169.9276 309.1418 37.8628 39.8609 310784.4383 26.8156 27.5328 LDB: ============= START OF LOAD BALANCING ============== 32804.9 LDB: ============== END OF LOAD BALANCING =============== 32804.9 LDB: =============== DONE WITH MIGRATION ================ 32804.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32805.2 LDB: Largest compute 2566 load 0.039697 is 13.2% of average load 0.301205 LDB: Average compute 0.011367 is 3.8% of average load 0.301205 LDB: TIME 32805.2 LOAD: AVG 0.301205 MAX 0.322794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32805.2 LOAD: AVG 0.301205 MAX 0.322794 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32805.2 LOAD: AVG 0.301205 MAX 0.319267 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32805.2 LDB: =============== DONE WITH MIGRATION ================ 32805.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44823000 84.1187 144.412 151.686 144.412 -46.5717 -19.3675 151.686 -19.3675 606.549 GPRESSURE: 44823000 182.689 328.35 327.267 22.0815 140.569 -65.8588 15.6344 52.0023 431.787 PRESSAVG: 44823000 -38.6539 -26.2039 -25.2588 -26.2039 39.8526 -5.94053 -25.2588 -5.94053 17.5319 GPRESSAVG: 44823000 -38.3531 -24.8455 -24.9128 -25.254 41.8699 -4.4174 -23.4687 -6.23349 16.4559 TIMING: 44823000 CPU: 32803.8, 0.00896135/step Wall: 32803.8, 0.00896135/step, 12.8869 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44823000 1931.0070 10398.3252 6863.4054 86.2929 -67617.7416 -759.3282 0.0000 0.0000 21859.8319 -27238.2074 308.9123 -49098.0393 -27071.6081 309.7216 214.6988 251.6815 310715.4226 6.2436 6.6576 PRESSURE: 44823500 290.408 432.661 -422.955 432.661 337.158 -45.5887 -422.955 -45.5887 -664.23 GPRESSURE: 44823500 236.73 335.186 -468.683 240.233 263.795 -52.5049 -209.821 -260.214 -423.969 PRESSAVG: 44823500 -8.85415 -5.1373 -15.3689 -5.1373 31.459 -82.2334 -15.3689 -82.2334 -18.5893 GPRESSAVG: 44823500 -8.73485 -4.6909 -16.0387 -7.63459 31.8606 -83.6619 -14.9267 -81.6556 -20.1653 TIMING: 44823500 CPU: 32808.3, 0.00902943/step Wall: 32808.3, 0.00902943/step, 12.9836 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44823500 1924.1720 10307.4213 6878.8131 97.3471 -67847.6082 -624.5322 0.0000 0.0000 21971.4870 -27292.8998 310.4902 -49264.3868 -27119.1252 310.2086 -12.2211 25.5188 310707.5146 1.3385 0.9868 PRESSURE: 44824000 82.3037 145.576 80.1818 145.576 197.059 -25.4628 80.1818 -25.4628 290.443 GPRESSURE: 44824000 34.1048 126.163 82.1447 158.531 307.801 22.3953 53.9863 149.994 280.931 PRESSAVG: 44824000 -11.0492 -1.99926 0.696772 -1.99926 21.867 -65.2189 0.696772 -65.2189 -33.3088 GPRESSAVG: 44824000 -9.24072 -4.41852 1.42925 -0.886969 23.2847 -64.8263 1.18034 -64.9828 -33.0101 TIMING: 44824000 CPU: 32812.9, 0.00903834/step Wall: 32812.9, 0.00903834/step, 12.9951 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44824000 1822.1617 10329.4557 6838.4312 83.2215 -67990.2886 -434.0983 0.0000 0.0000 21933.6549 -27417.4619 309.9556 -49351.1169 -27253.8529 309.8116 189.9352 207.6123 312311.4608 -7.4970 -6.3220 PRESSURE: 44824500 -438.435 -301.711 -212.415 -301.711 39.3772 -435.07 -212.415 -435.07 -30.4225 GPRESSURE: 44824500 -389.808 -461.767 -240.448 -183.334 -26.7239 -522.864 -248.67 -387.413 13.111 PRESSAVG: 44824500 -70.6636 -68.6813 -14.166 -68.6813 17.2808 -36.1954 -14.166 -36.1954 0.16037 GPRESSAVG: 44824500 -67.2978 -70.1513 -13.8991 -69.215 15.7862 -37.0377 -15.4416 -36.9235 0.978465 TIMING: 44824500 CPU: 32817.4, 0.00908314/step Wall: 32817.4, 0.00908314/step, 13.0583 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44824500 1861.6385 10430.4445 6887.3962 98.0644 -67868.3260 -612.5530 0.0000 0.0000 22030.9832 -27172.3521 311.3309 -49203.3353 -26993.8111 310.3274 -143.1601 -134.4738 311114.6251 -17.7408 -16.8444 LDB: ============= START OF LOAD BALANCING ============== 32819.4 LDB: ============== END OF LOAD BALANCING =============== 32819.4 LDB: =============== DONE WITH MIGRATION ================ 32819.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32819.7 LDB: Largest compute 280 load 0.040922 is 13.7% of average load 0.299183 LDB: Average compute 0.011332 is 3.8% of average load 0.299183 LDB: TIME 32819.7 LOAD: AVG 0.299183 MAX 0.325418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32819.7 LOAD: AVG 0.299183 MAX 0.325418 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32819.7 LOAD: AVG 0.299183 MAX 0.316997 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32819.7 LDB: =============== DONE WITH MIGRATION ================ 32819.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44825000 -62.0423 123.677 -427.616 123.677 -210.545 33.9836 -427.616 33.9836 634.789 GPRESSURE: 44825000 -102.324 46.6532 -500.903 172.859 67.5907 179.005 -196.836 -26.1319 461.008 PRESSAVG: 44825000 41.2614 -22.1147 4.78794 -22.1147 -4.67382 -8.98159 4.78794 -8.98159 1.75099 GPRESSAVG: 44825000 40.14 -21.7316 3.91713 -20.2917 -3.14047 -8.90011 5.22684 -8.54675 0.685523 TIMING: 44825000 CPU: 32821.9, 0.0090061/step Wall: 32821.9, 0.0090061/step, 12.9463 hours remaining, 3756.468750 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: 44825000 1900.2727 10316.9707 6830.2309 79.3602 -67660.1349 -666.6998 0.0000 0.0000 21971.6127 -27228.3875 310.4920 -49200.0002 -27055.9582 309.5653 120.7339 142.0914 310967.6343 12.7795 12.5617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44825000 WRITING COORDINATES TO DCD FILE AT STEP 44825000 WRITING COORDINATES TO RESTART FILE AT STEP 44825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44825500 387.619 74.8622 139.377 74.8622 265.119 -226.179 139.377 -226.179 -38.2371 GPRESSURE: 44825500 317.179 -16.2874 264.718 8.51251 307.054 -358.551 222.562 3.32609 72.004 PRESSAVG: 44825500 25.3047 -14.2771 22.2419 -14.2771 -23.5634 -30.3925 22.2419 -30.3925 -24.5191 GPRESSAVG: 44825500 23.6474 -12.1036 23.5338 -16.0227 -26.4917 -32.472 21.6494 -31.0861 -23.2614 TIMING: 44825500 CPU: 32826.4, 0.00906045/step Wall: 32826.4, 0.00906045/step, 13.0231 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44825500 1844.6389 10422.3947 6885.0594 84.0518 -68023.1559 -399.5846 0.0000 0.0000 21887.6325 -27298.9631 309.3052 -49186.5957 -27124.2357 310.2890 204.8339 232.0789 309663.4644 -7.5926 -8.7019 PRESSURE: 44826000 -315.198 -260.581 -91.5842 -260.581 -392.945 218.766 -91.5842 218.766 -523.997 GPRESSURE: 44826000 -321.28 -193.477 -42.7783 -176.366 -395.797 48.2056 -230.289 448.35 -470.309 PRESSAVG: 44826000 17.4936 -9.39232 -55.5983 -9.39232 -69.8747 -22.8747 -55.5983 -22.8747 -12.4502 GPRESSAVG: 44826000 17.5501 -8.8089 -54.305 -9.7116 -70.1481 -23.2655 -51.2456 -21.9959 -12.7727 TIMING: 44826000 CPU: 32831, 0.00904754/step Wall: 32831, 0.00904754/step, 13.0033 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44826000 1856.1219 10422.5688 6855.5507 81.0942 -67656.7012 -675.9321 0.0000 0.0000 21862.3174 -27254.9802 308.9474 -49117.2976 -27081.0857 310.5778 -410.7131 -395.7956 312059.3644 -21.6104 -21.7903 LDB: ============= START OF LOAD BALANCING ============== 32833.8 LDB: ============== END OF LOAD BALANCING =============== 32833.8 LDB: =============== DONE WITH MIGRATION ================ 32833.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32834.2 LDB: Largest compute 280 load 0.039948 is 13.3% of average load 0.299871 LDB: Average compute 0.011351 is 3.8% of average load 0.299871 LDB: TIME 32834.2 LOAD: AVG 0.299871 MAX 0.322169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32834.2 LOAD: AVG 0.299871 MAX 0.322169 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32834.2 LOAD: AVG 0.299871 MAX 0.317836 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32834.2 LDB: =============== DONE WITH MIGRATION ================ 32834.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44826500 -185.436 214.727 -46.0595 214.727 153.03 -323.975 -46.0595 -323.975 -308.326 GPRESSURE: 44826500 -147.357 58.8386 -100.706 384.45 304.762 -289.194 -155.968 -266.635 -422.955 PRESSAVG: 44826500 -28.1432 -18.3273 21.0463 -18.3273 13.2441 -5.726 21.0463 -5.726 -49.0422 GPRESSAVG: 44826500 -28.3585 -18.5935 20.9375 -19.28 11.7498 -5.56563 19.4199 -6.67837 -48.1491 TIMING: 44826500 CPU: 32835.5, 0.00899013/step Wall: 32835.5, 0.00899013/step, 12.9196 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44826500 1925.9958 10318.8516 6905.5114 77.6047 -67312.6462 -770.4091 0.0000 0.0000 22042.8345 -26812.2572 311.4984 -48855.0917 -26641.1559 311.2559 -113.5772 -88.5165 312116.0656 -21.3137 -21.5859 PRESSURE: 44827000 167.879 -40.1826 -116.002 -40.1826 83.158 -49.9594 -116.002 -49.9594 116.439 GPRESSURE: 44827000 -27.836 -106.261 -196.891 -125.175 141.495 -11.5182 -137.105 -84.3641 253.492 PRESSAVG: 44827000 9.96943 -13.0331 2.80759 -13.0331 18.7201 -22.4195 2.80759 -22.4195 15.0929 GPRESSAVG: 44827000 12.552 -14.1774 -0.363435 -12.6464 19.9601 -22.1107 3.59948 -22.6387 13.4657 TIMING: 44827000 CPU: 32840, 0.00901425/step Wall: 32840, 0.00901425/step, 12.953 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44827000 1899.7520 10446.1077 6836.2944 76.5641 -67630.2873 -702.7243 0.0000 0.0000 21923.5406 -27150.7528 309.8126 -49074.2934 -26977.9584 310.2714 122.4921 122.3838 311438.6953 14.5942 15.3260 PRESSURE: 44827500 428.128 -124.763 68.373 -124.763 418.876 -91.0826 68.373 -91.0826 -218.203 GPRESSURE: 44827500 440.553 37.6854 26.2848 -205.89 368.456 -180.577 190.8 -73.4704 -195.69 PRESSAVG: 44827500 9.69062 -36.5039 -100.171 -36.5039 -4.632 -36.673 -100.171 -36.673 51.4228 GPRESSAVG: 44827500 9.69296 -36.3555 -99.2166 -35.8816 -6.3911 -37.1979 -102.434 -36.7169 49.9333 TIMING: 44827500 CPU: 32844.5, 0.00904435/step Wall: 32844.5, 0.00904435/step, 12.995 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44827500 1895.7691 10306.3647 6860.5670 114.0770 -68124.3518 -466.6308 0.0000 0.0000 22003.8016 -27410.4032 310.9468 -49414.2049 -27238.4512 310.2994 209.6004 204.4399 312085.8635 18.8271 17.7451 LDB: ============= START OF LOAD BALANCING ============== 32848.2 LDB: ============== END OF LOAD BALANCING =============== 32848.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32848.2 LDB: ============= START OF LOAD BALANCING ============== 32848.6 LDB: Largest compute 280 load 0.042277 is 14.0% of average load 0.301524 LDB: Average compute 0.011384 is 3.8% of average load 0.301524 LDB: TIME 32848.6 LOAD: AVG 0.301524 MAX 0.333438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32848.6 LOAD: AVG 0.301524 MAX 0.333438 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32848.6 LOAD: AVG 0.301524 MAX 0.319205 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32848.6 LDB: =============== DONE WITH MIGRATION ================ 32848.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44828000 -160.344 -143.311 1.98361 -143.311 207.558 24.496 1.98361 24.496 551.231 GPRESSURE: 44828000 -143.946 -88.6266 64.7826 -252.106 182.752 -91.8205 200.822 199.821 598.272 PRESSAVG: 44828000 -34.9384 -112.148 -18.5155 -112.148 11.7806 -69.0282 -18.5155 -69.0282 -0.723011 GPRESSAVG: 44828000 -35.5321 -111.351 -18.2772 -111.212 10.2475 -68.3724 -17.94 -68.0889 0.381658 TIMING: 44828000 CPU: 32849, 0.00907228/step Wall: 32849, 0.00907228/step, 13.0338 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44828000 1828.2417 10308.1508 6964.7280 71.7823 -67922.4797 -437.7198 0.0000 0.0000 21946.9010 -27240.3958 310.1427 -49187.2968 -27062.2111 309.0545 199.4816 212.3593 311875.3221 -7.9603 -8.3010 PRESSURE: 44828500 -26.5142 -163.019 -73.8916 -163.019 512.179 174.805 -73.8916 174.805 442.941 GPRESSURE: 44828500 109.224 -60.3655 -117.489 -241.831 486.432 79.3148 -22.581 140.268 319.539 PRESSAVG: 44828500 53.3116 -60.5239 36.5416 -60.5239 -83.8594 -43.6313 36.5416 -43.6313 5.67467 GPRESSAVG: 44828500 52.3119 -61.1094 35.3439 -59.8817 -83.0667 -44.6545 36.6706 -44.3351 5.29381 TIMING: 44828500 CPU: 32853.6, 0.00906546/step Wall: 32853.6, 0.00906546/step, 13.0228 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44828500 1815.0228 10441.4877 6851.2448 66.6741 -68064.5140 -552.0015 0.0000 0.0000 21793.9890 -27648.0972 307.9819 -49442.0862 -27480.8117 308.7471 309.5352 305.0650 310436.9917 -8.2910 -8.4870 PRESSURE: 44829000 -653.496 -342.292 217.74 -342.292 44.3465 -306.689 217.74 -306.689 -315.883 GPRESSURE: 44829000 -524.668 -379.505 85.0714 -471.329 33.6855 -237.624 68.5344 -345.357 -366.453 PRESSAVG: 44829000 38.0625 -49.1311 32.5401 -49.1311 23.3336 -29.9844 32.5401 -29.9844 -4.51696 GPRESSAVG: 44829000 39.6905 -49.3716 32.1288 -47.9077 23.7452 -31.6464 34.662 -30.6776 -4.70167 TIMING: 44829000 CPU: 32858.1, 0.00912973/step Wall: 32858.1, 0.00912973/step, 13.1138 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44829000 1932.5833 10304.5749 6862.2722 94.7211 -68161.7191 -450.9490 0.0000 0.0000 22014.5597 -27403.9570 311.0989 -49418.5167 -27232.5497 309.2325 -308.3443 -285.8117 311142.1217 18.9597 19.5780 LDB: ============= START OF LOAD BALANCING ============== 32862.8 LDB: ============== END OF LOAD BALANCING =============== 32862.8 LDB: =============== DONE WITH MIGRATION ================ 32862.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32863.2 LDB: Largest compute 280 load 0.039749 is 13.3% of average load 0.299329 LDB: Average compute 0.011305 is 3.8% of average load 0.299329 LDB: TIME 32863.2 LOAD: AVG 0.299329 MAX 0.321899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32863.2 LOAD: AVG 0.299329 MAX 0.321899 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32863.2 LOAD: AVG 0.299329 MAX 0.317219 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32863.2 LDB: =============== DONE WITH MIGRATION ================ 32863.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44829500 -492.524 -80.1845 -148.077 -80.1845 -297.775 125.588 -148.077 125.588 183.507 GPRESSURE: 44829500 -390.075 -116.237 -179.805 -12.5912 -242.753 163.683 18.8542 -15.48 80.5839 PRESSAVG: 44829500 8.95033 -55.6204 22.016 -55.6204 -43.6233 15.5683 22.016 15.5683 -24.2711 GPRESSAVG: 44829500 8.96834 -56.086 23.3719 -55.0534 -43.7028 16.9937 22.9247 13.7116 -22.6269 TIMING: 44829500 CPU: 32862.7, 0.0090945/step Wall: 32862.7, 0.0090945/step, 13.062 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44829500 1902.5191 10281.9302 6925.1831 102.7699 -67919.5632 -588.7399 0.0000 0.0000 21835.7792 -27460.1216 308.5724 -49295.9008 -27284.9683 308.9999 -202.2639 -184.0815 311514.7937 -19.6480 -19.1205 PRESSURE: 44830000 285.322 -331.835 122.986 -331.835 -181.503 -236.406 122.986 -236.406 7.48097 GPRESSURE: 44830000 450.372 -381.875 18.6219 -375.657 -135.522 -248.614 197.255 -112.777 -49.0285 PRESSAVG: 44830000 45.818 -99.6134 46.3507 -99.6134 -33.4381 20.2477 46.3507 20.2477 17.1484 GPRESSAVG: 44830000 46.318 -101.001 43.3864 -98.2954 -36.3693 19.0341 45.4086 19.2882 16.8507 TIMING: 44830000 CPU: 32867.1, 0.00889962/step Wall: 32867.1, 0.00889962/step, 12.7808 hours remaining, 3756.468750 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: 44830000 1906.4524 10422.0716 6817.6562 83.9948 -67682.0867 -681.5467 0.0000 0.0000 21833.7612 -27299.6970 308.5439 -49133.4583 -27130.9954 308.7902 37.1002 88.6072 311337.2889 9.8428 8.9331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44830000 WRITING COORDINATES TO DCD FILE AT STEP 44830000 WRITING COORDINATES TO RESTART FILE AT STEP 44830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44830500 338.419 -178.325 -218.572 -178.325 -120.815 130.618 -218.572 130.618 -13.4358 GPRESSURE: 44830500 288.339 -151.414 -70.1502 -259.018 -66.7196 273.599 -187.457 234.323 16.5901 PRESSAVG: 44830500 -34.8873 -36.3964 0.198272 -36.3964 -22.0402 -21.3143 0.198272 -21.3143 10.9008 GPRESSAVG: 44830500 -35.9994 -37.6958 2.16818 -37.3112 -21.8298 -22.6814 -1.06684 -19.5307 9.85962 TIMING: 44830500 CPU: 32871.6, 0.00894778/step Wall: 32871.6, 0.00894778/step, 12.8488 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44830500 1858.2880 10466.8643 6819.7533 78.0516 -67865.7828 -569.0946 0.0000 0.0000 21891.0322 -27320.8880 309.3532 -49211.9202 -27150.4821 309.9308 68.0562 79.4031 311329.1737 -15.3423 -15.9898 LDB: ============= START OF LOAD BALANCING ============== 32877.1 LDB: ============== END OF LOAD BALANCING =============== 32877.1 LDB: =============== DONE WITH MIGRATION ================ 32877.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32877.5 LDB: Largest compute 280 load 0.038686 is 12.9% of average load 0.299722 LDB: Average compute 0.011328 is 3.8% of average load 0.299722 LDB: TIME 32877.5 LOAD: AVG 0.299722 MAX 0.328592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32877.5 LOAD: AVG 0.299722 MAX 0.328592 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32877.5 LOAD: AVG 0.299722 MAX 0.317363 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32877.5 LDB: =============== DONE WITH MIGRATION ================ 32877.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44831000 411.685 -324.678 -9.23521 -324.678 241.619 -139.296 -9.23521 -139.296 -884.108 GPRESSURE: 44831000 528.331 -233.272 -8.79404 -172.732 205.115 -99.3424 58.7404 -218.636 -845.127 PRESSAVG: 44831000 -11.8722 -11.2838 -85.8637 -11.2838 -11.406 11.5295 -85.8637 11.5295 -14.6397 GPRESSAVG: 44831000 -12.226 -10.1549 -84.431 -11.5787 -10.0229 13.2314 -85.4748 12.3519 -14.0832 TIMING: 44831000 CPU: 32876.1, 0.00898519/step Wall: 32876.1, 0.00898519/step, 12.9012 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44831000 1910.5804 10419.5406 6868.2971 92.5757 -67620.1294 -715.5246 0.0000 0.0000 21836.6767 -27207.9835 308.5851 -49044.6603 -27038.7816 310.4446 -76.9346 -37.2271 311537.1724 -12.6393 -12.1107 PRESSURE: 44831500 -558.113 -12.7171 -105.871 -12.7171 -114.488 -20.1952 -105.871 -20.1952 -563.504 GPRESSURE: 44831500 -552.984 -120.375 -66.0812 67.9695 -196.947 -40.9721 -95.0212 -7.00911 -467.032 PRESSAVG: 44831500 23.1036 -24.9692 4.04678 -24.9692 -29.9154 -41.9087 4.04678 -41.9087 9.95879 GPRESSAVG: 44831500 23.9243 -27.1054 5.10623 -23.0785 -28.4142 -42.2263 1.94692 -43.3846 9.70326 TIMING: 44831500 CPU: 32880.5, 0.00888754/step Wall: 32880.5, 0.00888754/step, 12.7598 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44831500 1865.1203 10415.9743 6855.5385 77.2032 -67536.4176 -626.2984 0.0000 0.0000 21975.2405 -26973.6392 310.5432 -48948.8796 -26800.8647 311.5248 -412.0350 -405.6544 311555.7549 1.0490 1.7378 PRESSURE: 44832000 -4.89918 184.978 6.39256 184.978 795.063 -186.74 6.39256 -186.74 344.324 GPRESSURE: 44832000 65.8898 160.588 73.4984 190.377 779.922 -158.811 153.325 -162.056 346.565 PRESSAVG: 44832000 -14.2717 -60.2743 21.8067 -60.2743 -8.87548 2.58799 21.8067 2.58799 26.628 GPRESSAVG: 44832000 -15.7762 -59.2542 22.2595 -59.3624 -7.86796 2.53771 21.8632 1.32492 28.5681 TIMING: 44832000 CPU: 32885, 0.0089073/step Wall: 32885, 0.00890731/step, 12.7869 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44832000 1856.7835 10352.6036 6833.8438 87.3284 -67578.4932 -599.2845 0.0000 0.0000 22095.5931 -26951.6253 312.2440 -49047.2184 -26781.9825 311.5147 378.1626 397.4589 311902.9339 1.1603 1.6413 PRESSURE: 44832500 371.425 154.517 -151.834 154.517 445.261 -32.6387 -151.834 -32.6387 377.935 GPRESSURE: 44832500 454.45 21.9414 -22.5867 97.2957 513.253 -103.09 -281.204 -20.5229 334.808 PRESSAVG: 44832500 -39.2009 -16.6237 87.527 -16.6237 10.7619 44.6315 87.527 44.6315 -24.7767 GPRESSAVG: 44832500 -38.1705 -16.0992 87.7783 -18.4154 10.3446 45.7672 87.7505 46.5956 -25.6935 TIMING: 44832500 CPU: 32889.4, 0.00888262/step Wall: 32889.4, 0.00888262/step, 12.7503 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44832500 1922.9476 10311.1628 6827.2262 92.7919 -67481.3548 -528.7863 0.0000 0.0000 22001.4107 -26854.6019 310.9130 -48856.0126 -26689.0841 312.5000 398.2067 434.1704 311884.1412 -17.7386 -17.8398 LDB: ============= START OF LOAD BALANCING ============== 32891.4 LDB: ============== END OF LOAD BALANCING =============== 32891.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32891.4 LDB: ============= START OF LOAD BALANCING ============== 32891.7 LDB: Largest compute 280 load 0.039436 is 13.2% of average load 0.299705 LDB: Average compute 0.011321 is 3.8% of average load 0.299705 LDB: TIME 32891.7 LOAD: AVG 0.299705 MAX 0.321212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32891.7 LOAD: AVG 0.299705 MAX 0.321212 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32891.7 LOAD: AVG 0.299705 MAX 0.316376 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32891.7 LDB: =============== DONE WITH MIGRATION ================ 32891.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44833000 -416.644 164.603 -295.16 164.603 -357.083 104.516 -295.16 104.516 -389.783 GPRESSURE: 44833000 -240.381 348.54 -333.444 112.94 -415.873 79.7937 -427.289 -37.6283 -402.188 PRESSAVG: 44833000 -57.5178 -19.5447 17.7979 -19.5447 35.2342 1.53842 17.7979 1.53842 33.2654 GPRESSAVG: 44833000 -55.269 -18.924 18.6446 -21.9662 35.9246 1.77986 15.3161 1.72239 34.5962 TIMING: 44833000 CPU: 32893.9, 0.00892059/step Wall: 32893.9, 0.00892059/step, 12.8035 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44833000 1886.4976 10196.1665 6840.3609 80.6537 -67424.7583 -751.1045 0.0000 0.0000 22106.9112 -27065.2730 312.4039 -49172.1841 -26886.9904 310.2212 -387.8366 -352.8140 311434.5041 3.6606 5.0839 PRESSURE: 44833500 -257.508 231.231 254.418 231.231 -400.841 -183.376 254.418 -183.376 -279.612 GPRESSURE: 44833500 -289.773 -28.3584 541.384 107.286 -401.513 -206.236 268.942 -127.683 -133.978 PRESSAVG: 44833500 28.3045 26.9602 86.9957 26.9602 -29.509 9.77662 86.9957 9.77662 2.10431 GPRESSAVG: 44833500 28.9534 28.7146 87.8885 25.9701 -28.9852 10.1759 86.9774 8.57518 2.72313 TIMING: 44833500 CPU: 32898.4, 0.00894493/step Wall: 32898.4, 0.00894493/step, 12.8372 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44833500 1895.9264 10293.9040 6840.3819 89.9518 -67665.2113 -631.0225 0.0000 0.0000 21984.7237 -27191.3459 310.6772 -49176.0697 -27009.6215 309.7558 -312.6538 -275.0876 311122.1241 0.2999 0.8971 PRESSURE: 44834000 -364.202 -130.483 129.079 -130.483 152.23 -229.71 129.079 -229.71 268.58 GPRESSURE: 44834000 -363.135 -190.804 206.205 5.96784 32.9442 -221.013 -5.39685 -105.008 426.962 PRESSAVG: 44834000 -60.3032 -15.4788 -16.2109 -15.4788 30.0085 -34.291 -16.2109 -34.291 18.9624 GPRESSAVG: 44834000 -58.7615 -16.1241 -15.205 -15.1957 30.8259 -34.5109 -16.9774 -33.3989 20.5422 TIMING: 44834000 CPU: 32902.8, 0.00895611/step Wall: 32902.8, 0.00895611/step, 12.852 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44834000 1874.2186 10433.8772 6837.1821 98.4326 -67482.0433 -923.3717 0.0000 0.0000 22016.4331 -27145.2715 311.1253 -49161.7045 -26969.3203 310.4922 18.8691 32.2569 309776.0985 -3.7775 -2.4644 LDB: ============= START OF LOAD BALANCING ============== 32905.7 LDB: ============== END OF LOAD BALANCING =============== 32905.7 LDB: =============== DONE WITH MIGRATION ================ 32905.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32906 LDB: Largest compute 280 load 0.038415 is 12.8% of average load 0.301081 LDB: Average compute 0.011378 is 3.8% of average load 0.301081 LDB: TIME 32906 LOAD: AVG 0.301081 MAX 0.321859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32906 LOAD: AVG 0.301081 MAX 0.321859 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32906 LOAD: AVG 0.301081 MAX 0.3187 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32906 LDB: =============== DONE WITH MIGRATION ================ 32906 Info: useSync: 1 useProxySync: 0 PRESSURE: 44834500 -474.096 222.958 343.923 222.958 -267.805 118.395 343.923 118.395 187.745 GPRESSURE: 44834500 -361.564 214.691 250.224 193.744 -285.626 -1.12812 394.839 100.69 169.835 PRESSAVG: 44834500 -115.514 -8.90826 -25.706 -8.90826 38.0407 -2.80732 -25.706 -2.80732 8.02491 GPRESSAVG: 44834500 -115.599 -8.62705 -25.8873 -7.62179 37.2646 -2.89837 -25.3017 -1.61663 8.85111 TIMING: 44834500 CPU: 32907.3, 0.00893726/step Wall: 32907.3, 0.00893726/step, 12.8237 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44834500 1885.5356 10150.7075 6837.9087 79.2394 -67619.5277 -675.3221 0.0000 0.0000 21852.3286 -27489.1300 308.8063 -49341.4586 -27307.1219 309.1794 -184.7188 -159.1185 312342.2967 -23.1495 -23.1612 PRESSURE: 44835000 -208.321 -133.435 -300.8 -133.435 -84.8078 174.714 -300.8 174.714 -192.705 GPRESSURE: 44835000 -165.539 105.303 -443.902 -170.63 -13.5535 52.9197 -235.599 251.396 -263.962 PRESSAVG: 44835000 21.5805 -29.6943 34.2961 -29.6943 -38.1249 41.9164 34.2961 41.9164 -11.5122 GPRESSAVG: 44835000 20.9329 -30.3112 32.7215 -29.0966 -38.3292 42.7839 35.5143 45.1657 -9.09132 TIMING: 44835000 CPU: 32911.8, 0.00892487/step Wall: 32911.8, 0.00892487/step, 12.8047 hours remaining, 3756.468750 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: 44835000 1894.2473 10267.6512 6858.5496 83.4848 -67614.9537 -786.5239 0.0000 0.0000 21978.7381 -27318.8064 310.5926 -49297.5446 -27151.9063 309.1214 -161.9448 -147.6849 309388.4542 -9.3522 -8.8292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44835000 WRITING COORDINATES TO DCD FILE AT STEP 44835000 WRITING COORDINATES TO RESTART FILE AT STEP 44835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44835500 394.053 394.772 111.125 394.772 -32.7728 59.5386 111.125 59.5386 92.345 GPRESSURE: 44835500 350.577 324.128 30.5799 277.066 32.5885 -40.5056 68.1224 -25.1984 93.6989 PRESSAVG: 44835500 -36.8071 5.7254 36.3228 5.7254 50.6531 56.1598 36.3228 56.1598 -23.6444 GPRESSAVG: 44835500 -37.8195 5.45431 36.8082 4.27785 51.8012 56.5641 32.3407 55.3574 -22.7468 TIMING: 44835500 CPU: 32916.9, 0.0102058/step Wall: 32916.9, 0.0102058/step, 14.641 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44835500 1824.4260 10220.6925 6829.9916 76.4854 -67706.5810 -624.1345 0.0000 0.0000 21948.4452 -27430.6750 310.1646 -49379.1202 -27259.2327 309.2854 151.2084 158.9548 309960.4673 -3.2661 -2.9217 LDB: ============= START OF LOAD BALANCING ============== 32920.6 LDB: ============== END OF LOAD BALANCING =============== 32920.6 LDB: =============== DONE WITH MIGRATION ================ 32920.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32921 LDB: Largest compute 2566 load 0.036904 is 12.2% of average load 0.302118 LDB: Average compute 0.011421 is 3.8% of average load 0.302118 LDB: TIME 32921 LOAD: AVG 0.302118 MAX 0.328409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32921 LOAD: AVG 0.302118 MAX 0.328409 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32921 LOAD: AVG 0.302118 MAX 0.320239 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32921 LDB: =============== DONE WITH MIGRATION ================ 32921 Info: useSync: 1 useProxySync: 0 PRESSURE: 44836000 130.815 -205.644 -473.687 -205.644 -165.028 -66.9003 -473.687 -66.9003 358.444 GPRESSURE: 44836000 40.3264 132.379 -203.871 -258.769 -122.591 12.8072 -508.696 -118.964 370.24 PRESSAVG: 44836000 52.9986 -18.6035 -36.0519 -18.6035 20.9568 7.09505 -36.0519 7.09505 4.62497 GPRESSAVG: 44836000 53.868 -18.9049 -36.7017 -17.0722 20.5336 7.22136 -34.4829 5.0063 3.40822 TIMING: 44836000 CPU: 32921.3, 0.0089485/step Wall: 32921.3, 0.0089485/step, 12.8361 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44836000 1860.8136 10239.8147 6765.7041 88.7473 -67739.5817 -684.1246 0.0000 0.0000 22054.8299 -27413.7966 311.6679 -49468.6265 -27251.8515 309.7407 108.0767 95.9916 311115.6020 26.1934 25.9366 PRESSURE: 44836500 -559.705 -300.6 -394.421 -300.6 33.0046 -103.206 -394.421 -103.206 164.05 GPRESSURE: 44836500 -240.135 -252.022 -435.539 -305.617 -85.332 -28.2457 -367.752 -398.099 74.3408 PRESSAVG: 44836500 -6.86899 26.5198 -13.3213 26.5198 -55.5493 12.3616 -13.3213 12.3616 -21.9304 GPRESSAVG: 44836500 -6.74175 26.6162 -12.0461 24.9894 -54.5689 10.4643 -14.1717 11.7868 -21.3961 TIMING: 44836500 CPU: 32925.8, 0.00894089/step Wall: 32925.8, 0.0089409/step, 12.824 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44836500 1889.3784 10437.9670 6886.7816 81.9313 -67835.8738 -665.3814 0.0000 0.0000 21863.3520 -27341.8448 308.9621 -49205.1968 -27174.3054 308.8091 -120.8835 -83.7087 311283.8090 -28.1162 -27.5689 PRESSURE: 44837000 -137.211 40.8763 105.809 40.8763 -29.3597 -115.994 105.809 -115.994 -157.521 GPRESSURE: 44837000 72.2266 166.8 194.463 -42.6948 -119.302 -123.207 -1.73517 -154.448 -192.336 PRESSAVG: 44837000 -22.0124 2.76025 17.4257 2.76025 14.4524 -24.9281 17.4257 -24.9281 -4.23306 GPRESSAVG: 44837000 -22.9755 1.8208 18.224 4.37727 14.3154 -24.1076 17.7999 -23.6283 -4.61058 TIMING: 44837000 CPU: 32930.3, 0.0089165/step Wall: 32930.3, 0.0089165/step, 12.7877 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44837000 1857.8498 10244.9353 6863.1865 83.5963 -67391.3038 -686.6508 0.0000 0.0000 21877.0930 -27151.2937 309.1562 -49028.3866 -26974.5011 310.4957 -108.0306 -79.8037 311669.8257 -3.9310 -4.4236 LDB: ============= START OF LOAD BALANCING ============== 32934.9 LDB: ============== END OF LOAD BALANCING =============== 32934.9 LDB: =============== DONE WITH MIGRATION ================ 32934.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32935.3 LDB: Largest compute 280 load 0.038990 is 12.9% of average load 0.302188 LDB: Average compute 0.011405 is 3.8% of average load 0.302188 LDB: TIME 32935.3 LOAD: AVG 0.302188 MAX 0.32532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32935.3 LOAD: AVG 0.302188 MAX 0.32532 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32935.3 LOAD: AVG 0.302188 MAX 0.319921 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32935.3 LDB: =============== DONE WITH MIGRATION ================ 32935.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44837500 21.0646 -87.4028 346.602 -87.4028 67.9343 -201.136 346.602 -201.136 -726.847 GPRESSURE: 44837500 -47.5198 -139.504 233.068 -20.0609 -39.8343 -151.517 375.285 78.048 -649.058 PRESSAVG: 44837500 -37.4301 22.9003 5.15757 22.9003 17.848 65.1465 5.15757 65.1465 -10.9602 GPRESSAVG: 44837500 -38.3885 23.3013 6.43119 24.2382 18.1452 64.51 4.62608 67.7252 -8.23962 TIMING: 44837500 CPU: 32934.8, 0.00900749/step Wall: 32934.8, 0.00900749/step, 12.917 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44837500 1970.5719 10455.7895 6855.7008 71.3865 -67749.6046 -547.0167 0.0000 0.0000 21973.8365 -26969.3360 310.5234 -48943.1725 -26803.6548 310.6538 -212.6161 -245.4705 311044.4825 -10.1808 -9.4943 PRESSURE: 44838000 120.498 133.044 -128.295 133.044 35.6772 124.325 -128.295 124.325 471.273 GPRESSURE: 44838000 221.742 214.046 -131.251 114.488 -195.485 71.4445 -168.004 268.72 613.13 PRESSAVG: 44838000 -2.54091 -29.4507 0.880035 -29.4507 -3.16979 30.7061 0.880035 30.7061 15.0757 GPRESSAVG: 44838000 -1.24141 -28.0147 0.73787 -31.7851 -1.9617 32.0011 1.43697 26.1287 15.2611 TIMING: 44838000 CPU: 32939.2, 0.00893/step Wall: 32939.2, 0.00893/step, 12.8046 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44838000 1780.6873 10439.5576 6873.1032 85.5220 -67487.7800 -692.7973 0.0000 0.0000 21928.9992 -27072.7081 309.8898 -49001.7073 -26902.4845 311.6158 209.1493 213.1289 311813.5085 3.1217 4.0193 PRESSURE: 44838500 -413.525 208.192 -200.157 208.192 -408.532 58.7258 -200.157 58.7258 -376.248 GPRESSURE: 44838500 -351.462 73.9321 -42.674 127.293 -279.148 -42.8349 -151.979 100.638 -498.767 PRESSAVG: 44838500 8.61545 54.4921 -37.9277 54.4921 -26.6705 8.82206 -37.9277 8.82206 1.92854 GPRESSAVG: 44838500 6.80092 54.1322 -39.951 53.6461 -28.4441 7.28105 -35.8484 11.6702 1.02441 TIMING: 44838500 CPU: 32943.7, 0.0089213/step Wall: 32943.7, 0.0089213/step, 12.7909 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44838500 1873.1777 10289.5880 6855.0612 91.3579 -67768.6306 -734.8196 0.0000 0.0000 21994.8123 -27399.4532 310.8198 -49394.2655 -27231.5237 309.8190 -399.4352 -376.4588 310515.4990 -5.3755 -6.8729 LDB: ============= START OF LOAD BALANCING ============== 32949.2 LDB: ============== END OF LOAD BALANCING =============== 32949.2 LDB: =============== DONE WITH MIGRATION ================ 32949.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32949.6 LDB: Largest compute 280 load 0.040407 is 13.4% of average load 0.300526 LDB: Average compute 0.011374 is 3.8% of average load 0.300526 LDB: TIME 32949.6 LOAD: AVG 0.300526 MAX 0.327294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32949.6 LOAD: AVG 0.300526 MAX 0.327294 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32949.6 LOAD: AVG 0.300526 MAX 0.318381 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32949.6 LDB: =============== DONE WITH MIGRATION ================ 32949.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44839000 274.754 -188.515 -130.904 -188.515 -352.125 188.647 -130.904 188.647 166.038 GPRESSURE: 44839000 233.434 -125.47 -162.347 -137.978 -28.92 279 65.2144 227.924 -58.8535 PRESSAVG: 44839000 47.5453 4.94331 35.3454 4.94331 88.0651 19.7323 35.3454 19.7323 5.38952 GPRESSAVG: 44839000 45.5134 3.35 36.7847 4.7179 87.6231 19.7074 35.4155 21.4346 5.05427 TIMING: 44839000 CPU: 32948.2, 0.00895489/step Wall: 32948.2, 0.00895489/step, 12.8378 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44839000 1837.9370 10295.0940 6843.9121 76.1080 -67649.4330 -663.3862 0.0000 0.0000 21919.9229 -27339.8452 309.7615 -49259.7681 -27169.4228 310.0320 29.5556 48.5534 310348.4651 47.0000 46.0636 PRESSURE: 44839500 -161.11 202.236 -3.90524 202.236 50.2098 191.746 -3.90524 191.746 520.71 GPRESSURE: 44839500 111.504 285.02 54.9375 -15.341 -66.6512 135.54 142.228 163.526 456.437 PRESSAVG: 44839500 -19.6539 13.5651 39.3476 13.5651 44.0943 33.3525 39.3476 33.3525 5.7962 GPRESSAVG: 44839500 -20.0401 14.2188 37.9182 12.3806 43.8097 33.1112 42.9383 31.6449 4.69575 TIMING: 44839500 CPU: 32952.6, 0.0089025/step Wall: 32952.6, 0.0089025/step, 12.7615 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44839500 1872.4630 10178.5264 6819.6892 98.7322 -67520.2646 -645.4712 0.0000 0.0000 21850.2097 -27346.1153 308.7763 -49196.3250 -27164.6499 308.7066 136.6034 167.0965 311303.7935 10.0789 9.4884 PRESSURE: 44840000 -545.604 -8.64426 57.4285 -8.64426 -90.2636 -139.573 57.4285 -139.573 -786.558 GPRESSURE: 44840000 -475.532 19.1089 237.289 -59.1716 -165.045 -67.6888 151.886 -7.4622 -743.981 PRESSAVG: 44840000 -6.98537 -17.9222 39.4997 -17.9222 19.9868 35.6796 39.4997 35.6796 12.2147 GPRESSAVG: 44840000 -8.17742 -19.3854 39.7956 -15.7463 20.1085 35.1344 38.7232 36.2113 11.9596 TIMING: 44840000 CPU: 32957.1, 0.00887425/step Wall: 32957.1, 0.00887425/step, 12.7198 hours remaining, 3756.468750 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: 44840000 1887.9394 10229.2897 6880.7784 82.8676 -67705.3522 -708.7148 0.0000 0.0000 21850.4418 -27482.7501 308.7796 -49333.1919 -27315.7162 308.6998 -474.1418 -461.5191 311352.6214 8.4054 7.9636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44840000 WRITING COORDINATES TO DCD FILE AT STEP 44840000 WRITING COORDINATES TO RESTART FILE AT STEP 44840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44840500 198.62 -240.497 327.264 -240.497 489.037 -271.084 327.264 -271.084 224.267 GPRESSURE: 44840500 462.376 -223.775 359.176 -160.207 285.471 -248.135 317.612 -180.587 176.245 PRESSAVG: 44840500 7.72546 -26.4914 -27.9537 -26.4914 -30.511 -35.4839 -27.9537 -35.4839 -19.5354 GPRESSAVG: 44840500 9.70484 -25.1101 -27.3635 -27.7802 -30.229 -33.8887 -26.3583 -36.4518 -21.7948 TIMING: 44840500 CPU: 32961.5, 0.00888155/step Wall: 32961.5, 0.00888155/step, 12.729 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44840500 1813.6447 10391.7010 6874.0877 79.4612 -67691.9116 -636.0071 0.0000 0.0000 21803.9175 -27365.1065 308.1222 -49169.0240 -27196.8808 309.0167 303.9746 308.0306 311442.7318 -14.1070 -14.1063 LDB: ============= START OF LOAD BALANCING ============== 32963.5 LDB: ============== END OF LOAD BALANCING =============== 32963.5 LDB: =============== DONE WITH MIGRATION ================ 32963.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32963.8 LDB: Largest compute 280 load 0.036876 is 12.3% of average load 0.300307 LDB: Average compute 0.011344 is 3.8% of average load 0.300307 LDB: TIME 32963.8 LOAD: AVG 0.300307 MAX 0.333182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32963.8 LOAD: AVG 0.300307 MAX 0.333182 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32963.8 LOAD: AVG 0.300307 MAX 0.317596 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32963.8 LDB: =============== DONE WITH MIGRATION ================ 32963.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44841000 76.5447 -300.207 8.9322 -300.207 74.0547 -16.0558 8.9322 -16.0558 162.77 GPRESSURE: 44841000 71.2542 -321.89 67.6224 -393.537 49.2309 -15.5582 92.9376 47.6194 230.969 PRESSAVG: 44841000 7.56689 15.2494 -64.2545 15.2494 59.2167 -20.5141 -64.2545 -20.5141 15.3296 GPRESSAVG: 44841000 8.70924 16.5132 -64.0756 15.0581 58.4048 -20.9441 -63.3638 -21.0874 16.9842 TIMING: 44841000 CPU: 32966, 0.00892676/step Wall: 32966, 0.00892676/step, 12.7925 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44841000 1887.4438 10381.3274 6864.1106 83.0626 -67571.0626 -775.9934 0.0000 0.0000 21903.7714 -27227.3402 309.5333 -49131.1116 -27061.4194 309.4612 104.4563 117.1514 310742.3011 27.3711 28.0328 PRESSURE: 44841500 399.581 413.114 70.072 413.114 318.906 -103.951 70.072 -103.951 -428.226 GPRESSURE: 44841500 339.313 373.513 152.464 444.681 297.049 -288.17 -94.8372 -22.0953 -333.899 PRESSAVG: 44841500 -60.522 -4.7803 -54.4027 -4.7803 94.3652 41.8415 -54.4027 41.8415 -11.4545 GPRESSAVG: 44841500 -61.3048 -3.99492 -55.8531 -4.6544 95.708 42.343 -57.5466 42.5859 -12.3043 TIMING: 44841500 CPU: 32970.4, 0.00892791/step Wall: 32970.4, 0.00892791/step, 12.793 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44841500 1848.8292 10423.3275 6865.1037 85.0876 -67545.7929 -762.2193 0.0000 0.0000 21971.7983 -27113.8658 310.4946 -49085.6641 -26945.7481 310.2340 96.7537 100.8209 312092.0468 7.4629 7.3663 PRESSURE: 44842000 299.49 55.0309 -185.019 55.0309 1072.75 -154.514 -185.019 -154.514 106.038 GPRESSURE: 44842000 350.277 167.533 -75.9444 54.8105 1014.4 -66.6031 -260.706 23.0672 205.859 PRESSAVG: 44842000 1.81163 23.425 -18.1635 23.425 10.9583 30.4896 -18.1635 30.4896 10.764 GPRESSAVG: 44842000 1.93465 21.3678 -17.9552 23.386 10.3192 30.2121 -17.2613 32.5182 11.1509 TIMING: 44842000 CPU: 32974.9, 0.00885676/step Wall: 32974.9, 0.00885676/step, 12.6898 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44842000 1823.9032 10250.6012 6883.2723 86.5432 -67698.1752 -605.5331 0.0000 0.0000 21952.7457 -27306.6428 310.2253 -49259.3885 -27135.4542 310.2322 492.7580 523.5116 310674.6295 7.8446 7.8016 LDB: ============= START OF LOAD BALANCING ============== 32977.7 LDB: ============== END OF LOAD BALANCING =============== 32977.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32977.7 LDB: ============= START OF LOAD BALANCING ============== 32978.1 LDB: Largest compute 280 load 0.042004 is 13.9% of average load 0.301566 LDB: Average compute 0.011388 is 3.8% of average load 0.301566 LDB: TIME 32978.1 LOAD: AVG 0.301566 MAX 0.322424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32978.1 LOAD: AVG 0.301566 MAX 0.322424 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32978.1 LOAD: AVG 0.301566 MAX 0.319651 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32978.1 LDB: =============== DONE WITH MIGRATION ================ 32978.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44842500 245.12 19.2418 33.0178 19.2418 -151.395 -215.788 33.0178 -215.788 -229.753 GPRESSURE: 44842500 221.408 -90.8625 1.93478 49.3184 -211.499 -276.557 -144.516 -320.767 -144.067 PRESSAVG: 44842500 -33.1944 -20.7353 -0.302345 -20.7353 -14.5671 45.9106 -0.302345 45.9106 21.5844 GPRESSAVG: 44842500 -34.7419 -19.4766 -1.48949 -21.9032 -13.5294 46.8906 0.562344 45.2714 21.5853 TIMING: 44842500 CPU: 32979.3, 0.00889479/step Wall: 32979.3, 0.00889479/step, 12.743 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44842500 1909.7781 10431.3411 6873.5311 84.5564 -68006.2152 -574.6542 0.0000 0.0000 22203.6628 -27077.9999 313.7712 -49281.6627 -26906.1574 310.5521 -45.3426 -44.7195 310663.1332 -8.7257 -8.8954 PRESSURE: 44843000 -144.704 116.366 357.652 116.366 -109.695 143.662 357.652 143.662 328.706 GPRESSURE: 44843000 -345.21 120.315 508.285 -97.2489 -31.9451 104.944 259.343 208.982 453.979 PRESSAVG: 44843000 50.8688 22.563 -6.60679 22.563 -14.2484 20.5736 -6.60679 20.5736 51.3521 GPRESSAVG: 44843000 51.9393 24.8842 -7.34308 21.3262 -15.7324 20.344 -4.47928 22.1034 51.5556 TIMING: 44843000 CPU: 32983.8, 0.00897142/step Wall: 32983.8, 0.00897142/step, 12.8516 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44843000 1923.7858 10469.4077 6960.2583 72.9851 -67608.0320 -669.2112 0.0000 0.0000 21826.2900 -27024.5163 308.4383 -48850.8063 -26866.4680 311.5217 24.7692 25.6079 313082.2253 29.3242 29.2541 PRESSURE: 44843500 -318.664 154.485 30.7459 154.485 -365.715 -22.4022 30.7459 -22.4022 -54.9476 GPRESSURE: 44843500 -347.995 339.521 5.55716 261.056 -211.689 125.224 136.703 -77.7893 -110.398 PRESSAVG: 44843500 19.6579 84.588 25.7192 84.588 -0.67138 35.3745 25.7192 35.3745 -14.2607 GPRESSAVG: 44843500 20.8058 84.8381 25.3605 83.4401 -2.25794 37.5879 26.8409 35.381 -15.8135 TIMING: 44843500 CPU: 32988.3, 0.00892268/step Wall: 32988.3, 0.00892268/step, 12.7805 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44843500 1895.8844 10270.7006 6904.8939 86.1883 -67366.4684 -793.8796 0.0000 0.0000 21970.1765 -27032.5044 310.4717 -49002.6809 -26858.9849 310.6680 -246.4424 -223.3606 312472.8735 1.5753 0.9114 LDB: ============= START OF LOAD BALANCING ============== 32992 LDB: ============== END OF LOAD BALANCING =============== 32992 LDB: =============== DONE WITH MIGRATION ================ 32992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 32992.4 LDB: Largest compute 280 load 0.041001 is 13.6% of average load 0.300540 LDB: Average compute 0.011343 is 3.8% of average load 0.300540 LDB: TIME 32992.4 LOAD: AVG 0.30054 MAX 0.322905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 32992.4 LOAD: AVG 0.30054 MAX 0.322905 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 32992.4 LOAD: AVG 0.30054 MAX 0.318193 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 32992.4 LDB: =============== DONE WITH MIGRATION ================ 32992.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44844000 125.352 -142.057 365.956 -142.057 420.823 -231.815 365.956 -231.815 615.107 GPRESSURE: 44844000 157.84 -124.311 260.685 -249.357 481.647 -81.8557 448.088 -447.639 555.885 PRESSAVG: 44844000 48.7515 61.9539 -6.01251 61.9539 -46.3864 -15.6461 -6.01251 -15.6461 34.7398 GPRESSAVG: 44844000 49.0071 62.8774 -6.06866 63.085 -48.5351 -17.2839 -4.90318 -16.264 33.8864 TIMING: 44844000 CPU: 32992.7, 0.00897726/step Wall: 32992.7, 0.00897726/step, 12.8574 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44844000 1913.3065 10372.0222 6862.7023 86.6459 -67789.3106 -461.9315 0.0000 0.0000 21953.7535 -27062.8119 310.2396 -49016.5653 -26901.2509 311.2556 387.0940 398.4572 311985.9530 12.3683 11.4528 PRESSURE: 44844500 33.7622 -371.115 -388.263 -371.115 -109.376 124.201 -388.263 124.201 708.678 GPRESSURE: 44844500 102.878 -218.245 -287.592 -166.336 -5.86308 50.6436 -431.926 59.736 582.889 PRESSAVG: 44844500 -17.3675 34.5256 61.9877 34.5256 -5.236 52.897 61.9877 52.897 -0.457015 GPRESSAVG: 44844500 -18.3202 33.5724 61.5711 34.6754 -3.88665 52.3283 58.3962 53.2348 -1.27389 TIMING: 44844500 CPU: 32997.2, 0.0089434/step Wall: 32997.2, 0.0089434/step, 12.8077 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44844500 1851.3108 10390.4632 6873.7959 72.5498 -67763.5454 -544.3712 0.0000 0.0000 21988.1185 -27131.6784 310.7252 -49119.7969 -26963.2128 310.8117 211.0212 226.6347 311261.1129 -7.6868 -7.8269 PRESSURE: 44845000 175.148 -207.079 -32.843 -207.079 311.08 245.722 -32.843 245.722 42.5279 GPRESSURE: 44845000 260.927 -45.7728 -179.186 -55.7264 194.294 199.316 106.224 448.469 151.509 PRESSAVG: 44845000 -50.4625 37.0059 -16.5884 37.0059 -22.7199 74.1464 -16.5884 74.1464 30.1262 GPRESSAVG: 44845000 -49.64 38.4873 -17.3195 36.5227 -25.2322 75.201 -16.1732 74.507 33.5092 TIMING: 44845000 CPU: 33001.7, 0.00895033/step Wall: 33001.7, 0.00895033/step, 12.8164 hours remaining, 3756.468750 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: 44845000 1891.5059 10250.9815 6858.7653 69.7957 -67771.3314 -560.1280 0.0000 0.0000 22048.8544 -27211.5566 311.5835 -49260.4110 -27043.6355 310.0747 176.2522 202.2435 310948.3211 -14.3521 -13.7877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44845000 WRITING COORDINATES TO DCD FILE AT STEP 44845000 WRITING COORDINATES TO RESTART FILE AT STEP 44845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44845000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 33006.4 LDB: ============== END OF LOAD BALANCING =============== 33006.4 LDB: =============== DONE WITH MIGRATION ================ 33006.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33006.7 LDB: Largest compute 280 load 0.039533 is 13.1% of average load 0.301946 LDB: Average compute 0.011421 is 3.8% of average load 0.301946 LDB: TIME 33006.7 LOAD: AVG 0.301946 MAX 0.323991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33006.7 LOAD: AVG 0.301946 MAX 0.323991 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33006.7 LOAD: AVG 0.301946 MAX 0.319842 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33006.7 LDB: =============== DONE WITH MIGRATION ================ 33006.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44845500 262.943 -51.2247 -160.883 -51.2247 -288.5 -131.294 -160.883 -131.294 -541.487 GPRESSURE: 44845500 365.733 56.572 -138.217 -166.808 -348.798 48.4383 -145.936 -29.1671 -564.024 PRESSAVG: 44845500 -31.767 30.1015 1.19446 30.1015 18.3124 6.71117 1.19446 6.71117 15.3307 GPRESSAVG: 44845500 -30.5897 28.9234 1.62316 30.6087 15.7349 7.42467 0.615044 6.63822 16.3226 TIMING: 44845500 CPU: 33006.2, 0.00905891/step Wall: 33006.2, 0.00905891/step, 12.9706 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44845500 1895.5313 10355.5530 6895.7411 70.6836 -67796.8817 -723.7654 0.0000 0.0000 21997.3008 -27305.8373 310.8550 -49303.1381 -27132.7175 310.7917 -189.0144 -182.3634 309823.3398 0.6253 0.4892 PRESSURE: 44846000 60.6385 -101.202 87.7676 -101.202 -51.0933 -180.142 87.7676 -180.142 224.326 GPRESSURE: 44846000 96.079 -165.924 109.286 -55.0064 71.6725 -176.622 -20.4536 -143.717 160.82 PRESSAVG: 44846000 -20.5331 -14.9311 -17.0823 -14.9311 26.1257 32.0501 -17.0823 32.0501 -23.5236 GPRESSAVG: 44846000 -18.7546 -13.0476 -16.539 -14.8736 25.1565 31.8652 -15.4446 29.9967 -25.5301 TIMING: 44846000 CPU: 33010.7, 0.00900393/step Wall: 33010.7, 0.00900393/step, 12.8906 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44846000 1860.7171 10450.5128 6896.5767 85.6776 -68085.4333 -385.8705 0.0000 0.0000 21847.2432 -27330.5765 308.7344 -49177.8197 -27163.5015 309.7326 77.9571 109.5239 310200.9512 -5.9770 -6.3761 PRESSURE: 44846500 -248.894 257.285 116.964 257.285 380.304 -101.134 116.964 -101.134 -590.999 GPRESSURE: 44846500 -169.896 144.641 -13.2878 251.746 283.397 -145.335 77.7073 3.56005 -534.716 PRESSAVG: 44846500 -20.3378 -15.3124 11.3523 -15.3124 10.482 -12.52 11.3523 -12.52 40.994 GPRESSAVG: 44846500 -19.0342 -13.9476 10.6835 -15.1433 9.1205 -13.0538 11.6093 -11.0719 42.5995 TIMING: 44846500 CPU: 33015.2, 0.00897911/step Wall: 33015.2, 0.00897911/step, 12.8539 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44846500 1900.5418 10315.2087 6859.6395 85.0898 -67948.3223 -358.9117 0.0000 0.0000 21817.6007 -27329.1536 308.3155 -49146.7542 -27154.7231 309.2494 -153.1965 -140.4051 311676.3400 10.3794 10.8953 LDB: ============= START OF LOAD BALANCING ============== 33020.8 LDB: ============== END OF LOAD BALANCING =============== 33020.8 LDB: =============== DONE WITH MIGRATION ================ 33020.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33021.1 LDB: Largest compute 125 load 0.038709 is 12.8% of average load 0.301305 LDB: Average compute 0.011357 is 3.8% of average load 0.301305 LDB: TIME 33021.1 LOAD: AVG 0.301305 MAX 0.32728 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33021.1 LOAD: AVG 0.301305 MAX 0.32728 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33021.1 LOAD: AVG 0.301305 MAX 0.319034 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33021.1 LDB: =============== DONE WITH MIGRATION ================ 33021.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44847000 96.301 -189.78 -147.377 -189.78 304.505 -68.4595 -147.377 -68.4595 -493.795 GPRESSURE: 44847000 107.537 -268.89 -20.7316 -189.421 166.772 -132.06 -345.729 -210.101 -350.735 PRESSAVG: 44847000 28.2287 52.1957 -39.7572 52.1957 -56.4114 50.5133 -39.7572 50.5133 -0.614546 GPRESSAVG: 44847000 30.3904 51.8226 -37.3235 50.3944 -57.7095 48.8452 -40.9204 53.8409 -2.64603 TIMING: 44847000 CPU: 33019.7, 0.00903107/step Wall: 33019.7, 0.00903107/step, 12.927 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44847000 1881.3005 10326.3063 6823.5667 80.8181 -67677.0282 -765.9071 0.0000 0.0000 21967.5988 -27363.3447 310.4352 -49330.9435 -27189.0827 309.3963 -30.9964 -25.4754 312375.2044 -9.5991 -9.9884 PRESSURE: 44847500 -195.922 -94.4734 246.802 -94.4734 -7.42737 214.857 246.802 214.857 -26.1839 GPRESSURE: 44847500 -201.75 -41.613 217.477 23.7493 -74.5137 206.409 131.902 285.319 140.862 PRESSAVG: 44847500 -36.0835 25.5792 24.2594 25.5792 12.6821 42.3237 24.2594 42.3237 -1.46471 GPRESSAVG: 44847500 -36.611 29.016 24.4121 27.9166 12.0164 44.787 23.2646 42.5818 0.0379709 TIMING: 44847500 CPU: 33024.2, 0.0088738/step Wall: 33024.2, 0.0088738/step, 12.7006 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44847500 1895.4111 10266.9149 6891.1184 83.8697 -67646.3280 -659.3632 0.0000 0.0000 21928.4309 -27239.9462 309.8817 -49168.3771 -27063.4046 309.6271 -76.5110 -45.1338 311266.8447 -8.2887 -8.1856 PRESSURE: 44848000 959.241 228.884 -119.747 228.884 25.6549 76.6993 -119.747 76.6993 -468.017 GPRESSURE: 44848000 950.373 183.221 -228.44 223.847 99.648 83.8169 -14.5164 90.2254 -419.806 PRESSAVG: 44848000 -25.544 2.27087 10.2974 2.27087 2.09699 26.8804 10.2974 26.8804 -26.6637 GPRESSAVG: 44848000 -24.2665 4.33127 10.1218 1.74494 2.99701 27.2089 10.9734 25.9863 -27.5152 TIMING: 44848000 CPU: 33028.6, 0.00888334/step Wall: 33028.6, 0.00888334/step, 12.713 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44848000 1855.3827 10248.3184 6841.5384 93.6014 -67891.9683 -434.0599 0.0000 0.0000 21944.0306 -27343.1567 310.1022 -49287.1873 -27174.4607 310.1449 172.2931 210.0717 310663.5454 -16.7036 -16.2616 PRESSURE: 44848500 65.1167 305.98 353.252 305.98 -107.559 -48.7409 353.252 -48.7409 280.694 GPRESSURE: 44848500 109.705 251.324 276.474 271.991 -1.74582 -110.133 151.313 156.183 214.18 PRESSAVG: 44848500 64.435 12.3269 -86.1302 12.3269 -43.6056 -28.8429 -86.1302 -28.8429 -21.3318 GPRESSAVG: 44848500 64.1372 10.3509 -85.8018 12.8043 -43.783 -30.5575 -86.9189 -28.713 -20.2335 TIMING: 44848500 CPU: 33033.1, 0.00889202/step Wall: 33033.1, 0.00889202/step, 12.7242 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44848500 1854.3825 10357.6786 6796.0907 85.2706 -67666.6676 -697.7397 0.0000 0.0000 21755.1739 -27515.8110 307.4333 -49270.9849 -27350.7349 309.8350 79.4170 107.3797 311494.7580 -0.1674 0.0402 LDB: ============= START OF LOAD BALANCING ============== 33035 LDB: ============== END OF LOAD BALANCING =============== 33035 LDB: =============== DONE WITH MIGRATION ================ 33035 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33035.4 LDB: Largest compute 125 load 0.037572 is 12.5% of average load 0.300037 LDB: Average compute 0.011333 is 3.8% of average load 0.300037 LDB: TIME 33035.4 LOAD: AVG 0.300037 MAX 0.323295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33035.4 LOAD: AVG 0.300037 MAX 0.323295 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33035.4 LOAD: AVG 0.300037 MAX 0.317567 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33035.4 LDB: =============== DONE WITH MIGRATION ================ 33035.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44849000 247.183 -115.538 -70.9151 -115.538 161.416 -13.1986 -70.9151 -13.1986 0.736429 GPRESSURE: 44849000 239.35 5.46362 -70.6632 -226.399 259.217 81.1839 32.6034 -51.9808 -55.6828 PRESSAVG: 44849000 30.6958 -13.5567 -4.91786 -13.5567 23.3244 -1.08831 -4.91786 -1.08831 -2.6348 GPRESSAVG: 44849000 28.6116 -13.1873 -5.3534 -14.4124 23.2028 0.276776 -3.44631 -2.20097 -1.22576 TIMING: 44849000 CPU: 33037.5, 0.00890833/step Wall: 33037.5, 0.00890833/step, 12.7463 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44849000 1926.6986 10227.7723 6906.3508 77.4351 -67769.0807 -559.8694 0.0000 0.0000 21766.9689 -27423.7244 307.6000 -49190.6933 -27256.4817 308.9433 136.4450 147.6280 310597.8265 17.1285 16.8629 PRESSURE: 44849500 -626.086 16.8114 -460.649 16.8114 411.479 289.932 -460.649 289.932 -191.033 GPRESSURE: 44849500 -476.597 26.8862 -466.058 5.00641 466.835 341.708 -563.216 243.083 -337.219 PRESSAVG: 44849500 -21.5676 4.31377 16.3321 4.31377 35.9134 16.4309 16.3321 16.4309 5.629 GPRESSAVG: 44849500 -21.3504 4.27609 16.0749 4.47341 37.0446 15.6413 12.9992 19.2131 6.05618 TIMING: 44849500 CPU: 33042, 0.00889904/step Wall: 33042, 0.00889904/step, 12.7318 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44849500 1857.2186 10392.3037 6910.8879 81.2493 -67727.8821 -630.9576 0.0000 0.0000 21636.9300 -27480.2502 305.7624 -49117.1802 -27312.0469 309.1254 -135.2134 -115.6605 311587.7674 6.6582 7.2501 PRESSURE: 44850000 174.72 -19.9246 372.904 -19.9246 -496.57 14.4047 372.904 14.4047 -43.2608 GPRESSURE: 44850000 158.223 -4.7543 444.892 106.064 -368.609 191.913 244.712 -186.572 -101.735 PRESSAVG: 44850000 21.6105 -19.7286 -24.8834 -19.7286 -20.0521 12.8943 -24.8834 12.8943 -22.1229 GPRESSAVG: 44850000 20.0351 -17.9435 -23.2876 -18.4133 -21.2524 15.7939 -24.8691 10.6364 -23.0359 TIMING: 44850000 CPU: 33046.4, 0.0089086/step Wall: 33046.4, 0.0089086/step, 12.7442 hours remaining, 3756.468750 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: 44850000 1907.9526 10361.7488 6824.6167 79.6227 -67641.1877 -553.5084 0.0000 0.0000 22151.8331 -26868.9222 313.0387 -49020.7553 -26697.6929 310.1728 -121.7036 -104.0405 312555.3680 -6.8548 -8.0844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44850000 WRITING COORDINATES TO DCD FILE AT STEP 44850000 WRITING COORDINATES TO RESTART FILE AT STEP 44850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44850000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 33049.3 LDB: ============== END OF LOAD BALANCING =============== 33049.3 LDB: =============== DONE WITH MIGRATION ================ 33049.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33049.6 LDB: Largest compute 125 load 0.038743 is 12.9% of average load 0.301043 LDB: Average compute 0.011325 is 3.8% of average load 0.301043 LDB: TIME 33049.6 LOAD: AVG 0.301043 MAX 0.326749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33049.6 LOAD: AVG 0.301043 MAX 0.326749 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33049.6 LOAD: AVG 0.301043 MAX 0.319057 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33049.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33049.6 PRESSURE: 44850500 291.526 275.889 -9.44595 275.889 726.606 236.78 -9.44595 236.78 502.472 GPRESSURE: 44850500 450.375 225.069 -23.5286 254.925 798.869 212.71 -227.636 248.96 316.696 PRESSAVG: 44850500 9.79129 -96.7386 -23.7043 -96.7386 2.10993 55.8204 -23.7043 55.8204 -20.5708 GPRESSAVG: 44850500 10.974 -96.7792 -24.6627 -98.7242 3.38777 54.168 -22.5861 58.3701 -20.8947 TIMING: 44850500 CPU: 33050.9, 0.0089558/step Wall: 33050.9, 0.0089558/step, 12.8105 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44850500 1878.2955 10451.9246 6880.1881 84.9765 -67658.2957 -526.3797 0.0000 0.0000 22132.7273 -26756.5635 312.7687 -48889.2908 -26584.3187 311.6229 506.8680 521.9797 311126.3963 -2.8899 -2.1776 PRESSURE: 44851000 -15.9158 423.088 149.409 423.088 -65.2665 -25.1231 149.409 -25.1231 147.652 GPRESSURE: 44851000 45.077 360.254 223.388 325.319 -36.255 -332.558 219.525 18.9525 174.742 PRESSAVG: 44851000 29.7683 8.92391 -34.2593 8.92391 -36.6227 -28.5364 -34.2593 -28.5364 31.3398 GPRESSAVG: 44851000 29.5203 8.52987 -33.6794 9.09389 -36.5796 -28.6762 -34.8881 -30.3069 31.2356 TIMING: 44851000 CPU: 33055.3, 0.00885651/step Wall: 33055.3, 0.00885651/step, 12.6673 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44851000 1878.0696 10322.4301 6838.2945 82.3428 -67683.8535 -579.0185 0.0000 0.0000 22029.5759 -27112.1591 311.3111 -49141.7351 -26944.2990 310.9990 22.1567 61.1882 313426.0402 8.1618 8.0588 PRESSURE: 44851500 -330.556 -200.493 -62.9065 -200.493 -535.78 -275.997 -62.9065 -275.997 -63.5361 GPRESSURE: 44851500 -406.203 -207.116 -126.032 -108.644 -370.764 -218.96 94.6143 -108.601 -65.4265 PRESSAVG: 44851500 46.7625 50.7749 17.1659 50.7749 -32.9976 37.4088 17.1659 37.4088 14.2423 GPRESSAVG: 44851500 47.131 52.1357 17.7893 48.2767 -33.3462 39.2929 17.0588 35.781 13.6618 TIMING: 44851500 CPU: 33059.7, 0.00885272/step Wall: 33059.7, 0.00885272/step, 12.6606 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44851500 1901.5596 10301.5691 6845.1471 84.5632 -67744.9186 -699.6357 0.0000 0.0000 22013.6433 -27298.0720 311.0859 -49311.7153 -27118.3902 310.3636 -309.9574 -280.7978 311422.8742 9.3357 9.1489 LDB: ============= START OF LOAD BALANCING ============== 33063.5 LDB: ============== END OF LOAD BALANCING =============== 33063.5 LDB: =============== DONE WITH MIGRATION ================ 33063.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33063.8 LDB: Largest compute 280 load 0.042543 is 14.2% of average load 0.299979 LDB: Average compute 0.011348 is 3.8% of average load 0.299979 LDB: TIME 33063.8 LOAD: AVG 0.299979 MAX 0.319222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33063.8 LOAD: AVG 0.299979 MAX 0.319222 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33063.8 LOAD: AVG 0.299979 MAX 0.31714 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33063.8 LDB: =============== DONE WITH MIGRATION ================ 33063.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44852000 -664.197 168.19 -262.092 168.19 -9.6803 -232.034 -262.092 -232.034 -38.9411 GPRESSURE: 44852000 -637.62 -147.017 -228.138 208.981 -40.9124 -257.148 -102.149 -255.492 3.3582 PRESSAVG: 44852000 -16.6965 3.27087 11.2558 3.27087 -22.9889 -0.345535 11.2558 -0.345535 -7.88649 GPRESSAVG: 44852000 -16.5614 2.27931 11.0409 3.85897 -23.8491 0.282996 10.2484 -0.411116 -8.6049 TIMING: 44852000 CPU: 33064.2, 0.0088857/step Wall: 33064.2, 0.0088857/step, 12.7066 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44852000 1839.5366 10422.9978 6887.4711 81.5648 -67916.5759 -563.3603 0.0000 0.0000 21945.6154 -27302.7504 310.1246 -49248.3658 -27117.9706 309.4619 -237.6063 -225.0582 311178.3430 -15.8573 -16.3385 PRESSURE: 44852500 -169.307 98.9823 -57.3942 98.9823 -464.874 -70.031 -57.3942 -70.031 -307.833 GPRESSURE: 44852500 -292.97 174.088 72.9707 -33.4812 -356.075 39.9203 -297.912 -104.133 -244.613 PRESSAVG: 44852500 26.6834 5.11615 -1.36082 5.11615 -5.75936 39.7137 -1.36082 39.7137 5.5511 GPRESSAVG: 44852500 29.1745 6.5377 -0.424118 3.89246 -5.82108 40.2312 -0.171258 39.6486 6.48957 TIMING: 44852500 CPU: 33068.6, 0.00886479/step Wall: 33068.6, 0.00886479/step, 12.6754 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44852500 1835.9721 10241.3986 6852.0806 99.6897 -67822.7808 -646.4771 0.0000 0.0000 21886.0324 -27554.0845 309.2826 -49440.1169 -27379.7060 309.4125 -314.0046 -297.8860 311307.4235 8.8250 9.9477 PRESSURE: 44853000 402.92 230.508 -124.658 230.508 559.922 34.7422 -124.658 34.7422 -389.533 GPRESSURE: 44853000 385.739 68.5441 -371.964 190.28 561.814 41.5397 -21.1722 164.453 -376.941 PRESSAVG: 44853000 -8.00466 13.1386 14.3773 13.1386 -17.1178 38.4544 14.3773 38.4544 8.12154 GPRESSAVG: 44853000 -6.09497 12.9417 13.5415 13.6097 -18.0031 38.8499 16.7836 40.7855 7.51598 TIMING: 44853000 CPU: 33073.1, 0.00892916/step Wall: 33073.1, 0.00892916/step, 12.7662 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44853000 1851.4273 10369.2279 6844.4474 82.0186 -67718.7049 -726.0193 0.0000 0.0000 21726.9561 -27570.6469 307.0346 -49297.6030 -27398.4160 307.9111 191.1029 190.2039 310075.5959 -5.6670 -5.5274 LDB: ============= START OF LOAD BALANCING ============== 33077.7 LDB: ============== END OF LOAD BALANCING =============== 33077.7 LDB: =============== DONE WITH MIGRATION ================ 33077.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33078.1 LDB: Largest compute 280 load 0.040117 is 13.3% of average load 0.301220 LDB: Average compute 0.011364 is 3.8% of average load 0.301220 LDB: TIME 33078.1 LOAD: AVG 0.30122 MAX 0.321092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33078.1 LOAD: AVG 0.30122 MAX 0.321092 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33078.1 LOAD: AVG 0.30122 MAX 0.319001 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33078.1 LDB: =============== DONE WITH MIGRATION ================ 33078.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44853500 -178.194 -80.7742 -232.679 -80.7742 -17.769 -206.228 -232.679 -206.228 50.4589 GPRESSURE: 44853500 -138.983 127.497 -338.367 -76.4094 -6.93639 -348.901 -200.906 -411.184 75.281 PRESSAVG: 44853500 -12.7561 -73.9194 -65.8466 -73.9194 -18.5061 29.2771 -65.8466 29.2771 -17.8589 GPRESSAVG: 44853500 -12.8597 -73.8779 -65.4743 -72.7237 -16.5726 29.3967 -68.047 29.3641 -20.7954 TIMING: 44853500 CPU: 33077.5, 0.00892645/step Wall: 33077.5, 0.00892644/step, 12.7611 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44853500 1904.8538 10229.2613 6864.3306 78.4667 -68197.1875 -322.1735 0.0000 0.0000 21861.8830 -27580.5657 308.9413 -49442.4487 -27406.6674 307.9057 -48.5014 -23.5463 311522.9873 -16.3737 -16.7426 PRESSURE: 44854000 -269.612 -117.335 184.487 -117.335 -64.6238 -172.959 184.487 -172.959 -541.205 GPRESSURE: 44854000 -134.853 -121.953 226.687 -24.7654 -182.74 -194.849 132.565 -98.2982 -450.877 PRESSAVG: 44854000 28.9441 -74.4717 0.396076 -74.4717 -32.6851 29.146 0.396076 29.146 5.5384 GPRESSAVG: 44854000 27.2137 -72.1833 -0.115244 -73.7352 -31.3948 29.7697 2.52947 30.8753 7.78503 TIMING: 44854000 CPU: 33082, 0.00889777/step Wall: 33082, 0.00889777/step, 12.7189 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44854000 1821.6595 10400.3477 6833.2515 82.5138 -67718.3847 -596.6337 0.0000 0.0000 21770.4381 -27406.8078 307.6491 -49177.2459 -27239.1868 309.5198 -291.8134 -256.1566 311566.4677 0.5992 1.2013 PRESSURE: 44854500 -739.119 499.44 -388.912 499.44 -696.786 219.548 -388.912 219.548 -143.895 GPRESSURE: 44854500 -674.264 388.339 -498.049 533.067 -766.531 19.7676 -359.496 240.423 -111.089 PRESSAVG: 44854500 -27.6134 -9.93203 -35.4687 -9.93203 27.2633 35.4144 -35.4687 35.4144 0.993606 GPRESSAVG: 44854500 -27.5449 -13.185 -34.3327 -13.7546 27.1407 35.1493 -37.2516 36.6416 2.153 TIMING: 44854500 CPU: 33086.4, 0.00884516/step Wall: 33086.4, 0.00884516/step, 12.6424 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44854500 1883.5128 10318.5413 6835.2579 74.4456 -67687.8697 -692.2389 0.0000 0.0000 22034.8376 -27233.5134 311.3854 -49268.3510 -27055.0222 308.9101 -526.6001 -517.2945 312251.6489 0.2145 0.5829 LDB: ============= START OF LOAD BALANCING ============== 33091.9 LDB: ============== END OF LOAD BALANCING =============== 33091.9 LDB: =============== DONE WITH MIGRATION ================ 33091.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33092.3 LDB: Largest compute 72 load 0.038253 is 12.7% of average load 0.300596 LDB: Average compute 0.011314 is 3.8% of average load 0.300596 LDB: TIME 33092.3 LOAD: AVG 0.300596 MAX 0.322235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33092.3 LOAD: AVG 0.300596 MAX 0.322235 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33092.3 LOAD: AVG 0.300596 MAX 0.318079 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33092.3 LDB: =============== DONE WITH MIGRATION ================ 33092.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44855000 338.836 178.884 -42.3054 178.884 -6.32479 93.9427 -42.3054 93.9427 378.531 GPRESSURE: 44855000 231.137 87.6912 -168.427 90.2952 34.6626 141.698 225.949 -25.8057 444.747 PRESSAVG: 44855000 6.4344 2.81259 -86.4882 2.81259 29.9563 6.8127 -86.4882 6.8127 35.8857 GPRESSAVG: 44855000 7.52685 5.17385 -88.1461 3.83386 27.9258 7.46197 -86.1536 4.91856 35.7011 TIMING: 44855000 CPU: 33090.9, 0.00892489/step Wall: 33090.9, 0.00892489/step, 12.7552 hours remaining, 3756.468750 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: 44855000 1829.9807 10428.0471 6794.9570 81.5095 -67750.2422 -529.8612 0.0000 0.0000 21904.7368 -27240.8724 309.5469 -49145.6092 -27066.8191 310.3647 237.0140 236.8489 311877.2469 24.0921 23.7179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44855000 WRITING COORDINATES TO DCD FILE AT STEP 44855000 WRITING COORDINATES TO RESTART FILE AT STEP 44855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44855500 119.6 130.4 -151.759 130.4 -121.149 28.154 -151.759 28.154 459.106 GPRESSURE: 44855500 231.726 244.145 82.7925 -98.7528 -233.733 104.364 -5.76125 -24.3097 497.393 PRESSAVG: 44855500 1.43839 41.0273 -1.69284 41.0273 -19.0626 21.1935 -1.69284 21.1935 16.3313 GPRESSAVG: 44855500 2.88576 41.3357 1.23127 40.3469 -19.2452 20.106 -2.16126 22.6327 17.4908 TIMING: 44855500 CPU: 33095.3, 0.00886453/step Wall: 33095.3, 0.00886453/step, 12.6677 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44855500 1838.5529 10355.0440 6895.5021 77.8992 -67804.4646 -532.2401 0.0000 0.0000 21751.7083 -27417.9984 307.3844 -49169.7066 -27248.5115 309.9670 152.5189 165.1290 310479.2233 -0.4310 0.3771 PRESSURE: 44856000 -199.273 -188.373 -331.318 -188.373 -189.911 225.286 -331.318 225.286 -474.852 GPRESSURE: 44856000 -313.764 -148.407 -379.503 -144.547 -116.808 454.956 -194.884 -160.49 -472.019 PRESSAVG: 44856000 15.3928 14.0315 -40.7925 14.0315 -32.0081 99.9617 -40.7925 99.9617 -46.0231 GPRESSAVG: 44856000 15.3359 15.7962 -40.4593 14.8494 -30.4995 100.217 -40.0051 97.3853 -47.6332 TIMING: 44856000 CPU: 33099.8, 0.00887351/step Wall: 33099.8, 0.00887351/step, 12.6793 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44856000 1900.2528 10338.7244 6859.2065 77.0646 -67832.5636 -577.5218 0.0000 0.0000 21979.3143 -27255.5229 310.6008 -49234.8371 -27082.6688 308.5502 -288.0120 -300.8638 312482.5239 -20.8795 -20.9323 PRESSURE: 44856500 -151.54 18.692 38.9131 18.692 -688.474 586.599 38.9131 586.599 -592.985 GPRESSURE: 44856500 -125.867 -3.41643 82.1861 -6.35555 -666.317 618.751 1.45145 437.019 -604.568 PRESSAVG: 44856500 88.9325 -32.9358 -9.38156 -32.9358 -18.5441 35.2538 -9.38156 35.2538 7.17053 GPRESSAVG: 44856500 91.0045 -33.9826 -8.81362 -35.1038 -21.0178 34.4394 -10.3985 37.0426 8.62646 TIMING: 44856500 CPU: 33104.2, 0.00886561/step Wall: 33104.2, 0.0088656/step, 12.6667 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44856500 1910.4990 10296.1927 6937.4482 83.7696 -67635.7170 -720.5879 0.0000 0.0000 22074.5926 -27053.8029 311.9472 -49128.3955 -26882.5217 310.0338 -477.6666 -465.5841 312062.4134 25.8530 26.2044 LDB: ============= START OF LOAD BALANCING ============== 33106.1 LDB: ============== END OF LOAD BALANCING =============== 33106.1 LDB: =============== DONE WITH MIGRATION ================ 33106.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33106.5 LDB: Largest compute 116 load 0.039595 is 13.2% of average load 0.300682 LDB: Average compute 0.011343 is 3.8% of average load 0.300682 LDB: TIME 33106.5 LOAD: AVG 0.300682 MAX 0.326926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33106.5 LOAD: AVG 0.300682 MAX 0.326926 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33106.5 LOAD: AVG 0.300682 MAX 0.318262 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33106.5 LDB: =============== DONE WITH MIGRATION ================ 33106.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44857000 424.022 246.959 -304.852 246.959 71.0409 -274.956 -304.852 -274.956 423.07 GPRESSURE: 44857000 402.238 322.989 -412.276 60.8246 88.0363 -341.873 -118.626 -114.153 481.044 PRESSAVG: 44857000 19.4952 -54.7973 -79.5458 -54.7973 59.0337 -18.9683 -79.5458 -18.9683 -6.96616 GPRESSAVG: 44857000 18.8412 -55.264 -78.5607 -56.1062 59.468 -19.0412 -79.8362 -19.5579 -6.87785 TIMING: 44857000 CPU: 33108.6, 0.00892815/step Wall: 33108.6, 0.00892815/step, 12.7548 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44857000 1883.2694 10271.4403 6841.6849 75.4842 -67835.0174 -487.8393 0.0000 0.0000 21905.2794 -27345.6984 309.5546 -49250.9778 -27168.6285 310.6161 306.0445 323.7730 311563.8867 23.8543 23.8104 PRESSURE: 44857500 66.8313 21.2229 -5.0694 21.2229 127.26 -180.35 -5.0694 -180.35 216.732 GPRESSURE: 44857500 172.626 37.8428 115.02 -164.116 82.7862 -89.0692 55.177 136.04 204.558 PRESSAVG: 44857500 -2.68596 5.47382 -22.13 5.47382 -49.7579 -39.7425 -22.13 -39.7425 -0.158497 GPRESSAVG: 44857500 -4.52915 4.24948 -22.1507 3.53581 -49.4485 -38.9252 -23.4637 -38.5088 0.131836 TIMING: 44857500 CPU: 33113.1, 0.00896632/step Wall: 33113.1, 0.00896632/step, 12.8081 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44857500 1865.9851 10307.4614 6856.3576 84.1351 -67892.2830 -517.6174 0.0000 0.0000 21893.7168 -27402.2444 309.3912 -49295.9612 -27236.2720 309.7423 136.9411 153.3235 309919.2327 -17.5341 -17.9486 PRESSURE: 44858000 473.853 357.368 -189.021 357.368 315.488 402.009 -189.021 402.009 -83.796 GPRESSURE: 44858000 435.353 511.78 -189.746 373.257 401.925 370.567 -140.172 45.4674 -56.9319 PRESSAVG: 44858000 20.2199 6.43359 39.4651 6.43359 -35.6782 17.8136 39.4651 17.8136 23.8654 GPRESSAVG: 44858000 21.0074 5.61334 38.9811 7.47793 -33.5677 17.1951 37.9782 16.7771 25.0472 TIMING: 44858000 CPU: 33117.6, 0.00900141/step Wall: 33117.6, 0.00900141/step, 12.857 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44858000 1859.1064 10410.4120 6863.6181 82.8047 -67924.5737 -460.8322 0.0000 0.0000 21981.8546 -27187.6101 310.6367 -49169.4647 -27020.4124 310.3396 235.1818 260.1156 310863.4451 2.8024 4.1623 LDB: ============= START OF LOAD BALANCING ============== 33120.5 LDB: ============== END OF LOAD BALANCING =============== 33120.5 LDB: =============== DONE WITH MIGRATION ================ 33120.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33120.8 LDB: Largest compute 280 load 0.038283 is 12.7% of average load 0.301523 LDB: Average compute 0.011360 is 3.8% of average load 0.301523 LDB: TIME 33120.8 LOAD: AVG 0.301523 MAX 0.326183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33120.8 LOAD: AVG 0.301523 MAX 0.326183 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33120.8 LOAD: AVG 0.301523 MAX 0.319432 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33120.8 LDB: =============== DONE WITH MIGRATION ================ 33120.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44858500 291.441 -356.246 -202.643 -356.246 207.683 -151.162 -202.643 -151.162 94.0706 GPRESSURE: 44858500 387.589 -371.508 -262.727 -168.103 145.648 -64.9771 -347.164 -286.991 44.0941 PRESSAVG: 44858500 82.083 -38.0357 -41.7958 -38.0357 2.491 -20.0738 -41.7958 -20.0738 7.3175 GPRESSAVG: 44858500 83.2519 -39.1062 -41.1798 -39.2192 2.13915 -19.7255 -41.9015 -20.3288 7.22861 TIMING: 44858500 CPU: 33122.1, 0.00898444/step Wall: 33122.1, 0.00898444/step, 12.8315 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44858500 1934.1175 10247.6929 6838.7614 78.5831 -67807.4574 -601.4183 0.0000 0.0000 21862.4054 -27447.3154 308.9487 -49309.7208 -27273.4430 309.3489 197.7317 192.4436 309339.1542 30.6305 30.8732 PRESSURE: 44859000 -706.886 -364.439 116.633 -364.439 -160.974 174.177 116.633 174.177 -220.666 GPRESSURE: 44859000 -514.685 -364.038 251.672 -413.175 -275.184 78.6451 129.914 -24.1721 -253.814 PRESSAVG: 44859000 -38.9079 -28.0732 50.9331 -28.0732 -18.4929 -21.0717 50.9331 -21.0717 -8.74987 GPRESSAVG: 44859000 -39.1424 -28.9174 52.0907 -27.8143 -17.6866 -21.3286 51.1194 -20.7816 -8.48295 TIMING: 44859000 CPU: 33126.6, 0.00889732/step Wall: 33126.6, 0.00889732/step, 12.7059 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44859000 1849.1567 10237.1350 6838.1370 79.1278 -67757.3711 -714.0161 0.0000 0.0000 22034.4070 -27433.4237 311.3793 -49467.8307 -27261.0418 308.7733 -362.8420 -347.8944 309873.1573 -22.0502 -21.7706 PRESSURE: 44859500 186.696 176.993 71.3019 176.993 -575.482 115.226 71.3019 115.226 -226.514 GPRESSURE: 44859500 94.005 432.093 37.8747 94.1634 -432.736 71.3059 225.537 24.7567 -178.82 PRESSAVG: 44859500 4.49239 -30.5463 33.201 -30.5463 -31.8501 -72.4327 33.201 -72.4327 -26.1644 GPRESSAVG: 44859500 6.05744 -30.7261 32.0091 -28.3359 -32.5398 -73.6246 34.1611 -72.4295 -25.2828 TIMING: 44859500 CPU: 33131, 0.00887123/step Wall: 33131, 0.00887122/step, 12.6674 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44859500 1909.4531 10261.2199 6857.5412 88.6922 -67929.8775 -516.4114 0.0000 0.0000 22031.4657 -27297.9169 311.3378 -49329.3826 -27123.0419 310.0311 -205.0999 -172.5171 310935.9520 -17.8407 -17.2551 LDB: ============= START OF LOAD BALANCING ============== 33134.7 LDB: ============== END OF LOAD BALANCING =============== 33134.7 LDB: =============== DONE WITH MIGRATION ================ 33134.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33135.1 LDB: Largest compute 280 load 0.039300 is 13.0% of average load 0.301769 LDB: Average compute 0.011398 is 3.8% of average load 0.301769 LDB: TIME 33135.1 LOAD: AVG 0.301769 MAX 0.329028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33135.1 LOAD: AVG 0.301769 MAX 0.329028 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33135.1 LOAD: AVG 0.301769 MAX 0.319469 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33135.1 LDB: =============== DONE WITH MIGRATION ================ 33135.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44860000 355.313 -179.929 -73.1921 -179.929 399.015 269.917 -73.1921 269.917 626.155 GPRESSURE: 44860000 649.091 -231.072 -25.0467 -87.0515 353.249 323.195 10.4661 108.027 436.884 PRESSAVG: 44860000 4.7702 -4.89668 12.1957 -4.89668 -48.8248 44.5553 12.1957 44.5553 -16.6276 GPRESSAVG: 44860000 4.01041 -3.75242 13.0771 -3.68059 -46.6089 44.8959 12.909 44.0263 -16.868 TIMING: 44860000 CPU: 33135.5, 0.00895828/step Wall: 33135.5, 0.00895828/step, 12.7904 hours remaining, 3756.468750 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: 44860000 1884.5678 10345.2846 6840.9648 71.4180 -68187.4429 -369.6699 0.0000 0.0000 21958.7381 -27456.1395 310.3100 -49414.8776 -27293.0502 309.4198 460.1611 479.7414 309517.9556 -20.2274 -19.8222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44860000 WRITING COORDINATES TO DCD FILE AT STEP 44860000 WRITING COORDINATES TO RESTART FILE AT STEP 44860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44860500 732.51 -27.305 -77.5318 -27.305 220.606 154.006 -77.5318 154.006 177.782 GPRESSURE: 44860500 867.854 157.248 130.963 -98.2348 273.715 4.50789 -114.892 169.227 90.7163 PRESSAVG: 44860500 2.09764 35.8962 -80.6303 35.8962 -5.95456 9.11564 -80.6303 9.11564 -23.2972 GPRESSAVG: 44860500 3.4119 36.2589 -77.3248 36.7232 -4.35902 7.08068 -80.6061 7.29555 -25.0432 TIMING: 44860500 CPU: 33139.9, 0.0088966/step Wall: 33139.9, 0.0088966/step, 12.7011 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44860500 1913.9045 10329.8695 6908.6533 90.9618 -68094.9483 -372.5951 0.0000 0.0000 21909.6806 -27314.4737 309.6168 -49224.1543 -27147.3386 309.9902 376.9661 410.7618 311631.1745 -9.0514 -8.6635 PRESSURE: 44861000 728.355 -264.111 -89.0041 -264.111 360.063 216.489 -89.0041 216.489 190.532 GPRESSURE: 44861000 866.322 -212.289 -84.9168 -465.239 386.502 177.123 -90.2711 138.949 114.353 PRESSAVG: 44861000 51.2271 18.8857 -73.1497 18.8857 -40.9893 -7.29914 -73.1497 -7.29914 -4.65365 GPRESSAVG: 44861000 53.6659 19.5139 -73.9294 17.7818 -40.4849 -7.33971 -73.7102 -7.44174 -4.44691 TIMING: 44861000 CPU: 33144.4, 0.00889985/step Wall: 33144.4, 0.00889985/step, 12.7045 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44861000 1792.6435 10270.5126 6881.7679 85.3185 -67893.6338 -586.8751 0.0000 0.0000 22004.3804 -27445.8859 310.9550 -49450.2664 -27268.9944 310.1596 426.3167 455.7256 310016.4158 1.8614 2.9114 LDB: ============= START OF LOAD BALANCING ============== 33149 LDB: ============== END OF LOAD BALANCING =============== 33149 LDB: =============== DONE WITH MIGRATION ================ 33149 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33149.4 LDB: Largest compute 280 load 0.039569 is 13.1% of average load 0.301656 LDB: Average compute 0.011370 is 3.8% of average load 0.301656 LDB: TIME 33149.4 LOAD: AVG 0.301656 MAX 0.330364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33149.4 LOAD: AVG 0.301656 MAX 0.330364 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33149.4 LOAD: AVG 0.301656 MAX 0.319183 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33149.4 LDB: =============== DONE WITH MIGRATION ================ 33149.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44861500 -335.696 26.0325 -77.8135 26.0325 59.9714 51.4624 -77.8135 51.4624 772.294 GPRESSURE: 44861500 -278.062 -290.209 27.733 44.2273 89.5255 175.628 -99.6216 80.1723 786.928 PRESSAVG: 44861500 56.0708 -27.7292 63.6946 -27.7292 18.8214 70.8901 63.6946 70.8901 -1.10382 GPRESSAVG: 44861500 55.3229 -28.978 64.5993 -27.366 19.643 72.3302 63.3106 69.287 -1.38799 TIMING: 44861500 CPU: 33148.8, 0.00889899/step Wall: 33148.8, 0.00889899/step, 12.7021 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44861500 1867.7708 10256.6636 6845.3720 88.5356 -68040.2949 -435.9293 0.0000 0.0000 21917.1329 -27500.7492 309.7221 -49417.8821 -27332.5790 308.0468 165.5229 199.4639 309998.7809 24.5961 24.5259 PRESSURE: 44862000 13.9962 138.928 -126.331 138.928 -48.0019 133.706 -126.331 133.706 189.915 GPRESSURE: 44862000 57.5937 -26.4218 -245.483 -95.6723 -64.5156 249.933 -203.681 29.9324 177.482 PRESSAVG: 44862000 47.4818 -52.4434 -70.6738 -52.4434 -17.462 27.5249 -70.6738 27.5249 -15.5228 GPRESSAVG: 44862000 46.1194 -50.8951 -70.9958 -53.2942 -18.5323 28.4206 -70.8884 27.9003 -16.2296 TIMING: 44862000 CPU: 33153.3, 0.00888238/step Wall: 33153.3, 0.00888238/step, 12.6771 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44862000 1827.5668 10415.4853 6799.7998 88.3269 -68055.6377 -500.4715 0.0000 0.0000 22021.7195 -27403.2110 311.2000 -49424.9305 -27225.6429 309.0952 51.9698 56.8534 310255.7465 4.8323 3.7859 PRESSURE: 44862500 12.2243 80.4234 34.513 80.4234 533.252 269.156 34.513 269.156 -93.9289 GPRESSURE: 44862500 230.028 240.972 -27.7648 102.145 336.862 308.667 -208.644 176.571 -31.0503 PRESSAVG: 44862500 92.6656 -30.9873 -76.1113 -30.9873 -105.88 74.6247 -76.1113 74.6247 26.1043 GPRESSAVG: 44862500 91.1223 -31.5922 -77.1244 -28.6738 -106.965 73.3093 -75.0204 72.4274 26.887 TIMING: 44862500 CPU: 33157.8, 0.00899475/step Wall: 33157.8, 0.00899475/step, 12.8363 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44862500 1890.9884 10438.6335 6831.5922 77.1364 -67634.0049 -654.1886 0.0000 0.0000 21690.1605 -27359.6826 306.5146 -49049.8430 -27189.8454 308.8356 150.5157 178.6130 309500.6642 4.2965 3.6813 LDB: ============= START OF LOAD BALANCING ============== 33163.3 LDB: ============== END OF LOAD BALANCING =============== 33163.3 LDB: =============== DONE WITH MIGRATION ================ 33163.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33163.7 LDB: Largest compute 280 load 0.044152 is 14.6% of average load 0.301629 LDB: Average compute 0.011348 is 3.8% of average load 0.301629 LDB: TIME 33163.7 LOAD: AVG 0.301629 MAX 0.323893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33163.7 LOAD: AVG 0.301629 MAX 0.323893 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33163.7 LOAD: AVG 0.301629 MAX 0.319059 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33163.7 LDB: =============== DONE WITH MIGRATION ================ 33163.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44863000 196.33 171.846 83.3756 171.846 430.35 -117.94 83.3756 -117.94 616.621 GPRESSURE: 44863000 316.564 177.326 105.22 136.516 465.177 -49.1054 58.4735 -64.6202 503.186 PRESSAVG: 44863000 -1.81145 -21.0986 5.34458 -21.0986 -43.9257 45.3956 5.34458 45.3956 3.64129 GPRESSAVG: 44863000 -1.88372 -21.4491 5.30252 -21.8005 -44.0891 45.8337 6.35108 45.1487 3.70256 TIMING: 44863000 CPU: 33162.3, 0.0089793/step Wall: 33162.3, 0.0089793/step, 12.813 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44863000 1858.2261 10399.9271 6861.2513 73.4317 -68057.8060 -430.6223 0.0000 0.0000 21869.3882 -27426.2040 309.0474 -49295.5921 -27264.4090 309.3268 414.4338 428.3087 310120.3181 -14.0319 -14.0901 PRESSURE: 44863500 31.7199 120.181 58.8894 120.181 -308.181 -125.04 58.8894 -125.04 165.634 GPRESSURE: 44863500 19.5409 190.828 -10.9245 155.443 -227.499 -209.378 195.716 -19.5076 153.22 PRESSAVG: 44863500 46.7934 -30.791 -30.1329 -30.791 -32.6639 4.86266 -30.1329 4.86266 -14.3873 GPRESSAVG: 44863500 46.4166 -30.0088 -31.6667 -31.9765 -32.0071 5.00954 -30.6693 4.00924 -15.1298 TIMING: 44863500 CPU: 33166.7, 0.00891213/step Wall: 33166.7, 0.00891213/step, 12.7159 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44863500 1826.2408 10209.1954 6869.1460 81.4857 -67827.6415 -495.1893 0.0000 0.0000 21898.3298 -27438.4330 309.4564 -49336.7628 -27263.8502 309.4832 -36.9426 -18.2463 311782.9831 -0.0859 -0.2401 PRESSURE: 44864000 -282.739 5.27292 60.7996 5.27292 -246.544 -211.985 60.7996 -211.985 202.09 GPRESSURE: 44864000 -285.986 79.4522 3.29718 -321.724 -135.477 -100.533 40.2652 -300.832 144.262 PRESSAVG: 44864000 18.8676 -5.86781 -27.9062 -5.86781 -46.2573 38.1729 -27.9062 38.1729 -5.91149 GPRESSAVG: 44864000 18.7526 -7.21913 -28.6967 -5.93465 -44.1442 40.886 -28.0835 39.0554 -6.37162 TIMING: 44864000 CPU: 33171.2, 0.00888321/step Wall: 33171.2, 0.00888321/step, 12.6734 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44864000 1831.9412 10391.7282 6877.0204 90.1630 -67661.9000 -614.1644 0.0000 0.0000 21953.7246 -27131.4871 310.2392 -49085.2117 -26958.8244 310.3037 -109.0647 -92.4001 311443.1828 -11.1004 -10.5877 PRESSURE: 44864500 -46.2266 -221.739 -396.188 -221.739 245.513 559.296 -396.188 559.296 -66.3533 GPRESSURE: 44864500 -55.4073 18.7633 -431.522 -144.717 302.18 417.223 -345.806 585.492 -52.2781 PRESSAVG: 44864500 69.8117 23.354 -40.1793 23.354 -25.2077 28.7645 -40.1793 28.7645 -11.8072 GPRESSAVG: 44864500 70.9023 25.281 -39.8345 23.5679 -26.0229 26.1794 -41.6862 30.0818 -11.5925 TIMING: 44864500 CPU: 33175.6, 0.00890302/step Wall: 33175.6, 0.00890302/step, 12.7004 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44864500 1808.7256 10364.9818 6932.7591 76.6829 -67781.8456 -632.4859 0.0000 0.0000 21934.2749 -27296.9072 309.9643 -49231.1821 -27122.7392 309.8475 44.3109 64.8314 311914.9049 10.9323 11.0956 LDB: ============= START OF LOAD BALANCING ============== 33177.6 LDB: ============== END OF LOAD BALANCING =============== 33177.6 LDB: =============== DONE WITH MIGRATION ================ 33177.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33177.9 LDB: Largest compute 280 load 0.038650 is 12.9% of average load 0.299637 LDB: Average compute 0.011346 is 3.8% of average load 0.299637 LDB: TIME 33177.9 LOAD: AVG 0.299637 MAX 0.322549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33177.9 LOAD: AVG 0.299637 MAX 0.322549 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33177.9 LOAD: AVG 0.299637 MAX 0.316992 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33177.9 LDB: =============== DONE WITH MIGRATION ================ 33177.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44865000 -116.631 -28.8289 -336.667 -28.8289 286.06 -236.063 -336.667 -236.063 -998.142 GPRESSURE: 44865000 -91.5745 8.40975 -328.599 -82.4399 218.448 -236.81 -196.768 -161.136 -916.201 PRESSAVG: 44865000 8.93351 56.4167 -39.3272 56.4167 24.3055 -52.0655 -39.3272 -52.0655 14.7227 GPRESSAVG: 44865000 8.77896 57.5184 -38.8713 54.7361 23.491 -51.3757 -40.8887 -51.9272 14.1451 TIMING: 44865000 CPU: 33180.1, 0.00893457/step Wall: 33180.1, 0.00893457/step, 12.7442 hours remaining, 3756.468750 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: 44865000 1861.6438 10406.3360 6895.2873 80.7185 -67833.0728 -602.6434 0.0000 0.0000 21884.2071 -27307.5234 309.2568 -49191.7305 -27134.3890 309.0438 -276.2376 -263.1091 311076.7543 15.9872 15.4717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44865000 WRITING COORDINATES TO DCD FILE AT STEP 44865000 WRITING COORDINATES TO RESTART FILE AT STEP 44865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44865500 977.252 106.041 115.504 106.041 710.542 42.6051 115.504 42.6051 -159.412 GPRESSURE: 44865500 912.418 144.292 278.654 39.3603 717.305 -42.8245 -22.1558 -86.1755 -69.845 PRESSAVG: 44865500 51.7085 -28.6831 21.85 -28.6831 -33.0315 -5.96759 21.85 -5.96759 21.9521 GPRESSAVG: 44865500 51.4689 -28.0682 21.8424 -31.4018 -34.0798 -5.65176 24.5651 -7.74421 20.9586 TIMING: 44865500 CPU: 33184.5, 0.00892186/step Wall: 33184.5, 0.00892186/step, 12.7248 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44865500 1899.7121 10349.4560 6889.5041 92.2282 -68194.3812 -308.9729 0.0000 0.0000 21933.1168 -27339.3371 309.9479 -49272.4538 -27165.4204 309.5720 509.4605 519.9593 308470.7170 13.5430 12.7826 PRESSURE: 44866000 -223.544 32.0579 391.734 32.0579 -196.266 213.201 391.734 213.201 -259.941 GPRESSURE: 44866000 -256.075 54.6061 298.257 -61.1858 -135.203 187.865 282.885 85.4737 -201.21 PRESSAVG: 44866000 -35.9069 4.01005 57.3879 4.01005 -3.46077 31.2941 57.3879 31.2941 -9.24877 GPRESSAVG: 44866000 -36.2041 5.3476 56.8813 5.4271 -2.73136 32.1865 57.0628 29.816 -7.1267 TIMING: 44866000 CPU: 33189, 0.00894592/step Wall: 33189, 0.00894592/step, 12.7579 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44866000 1800.3742 10364.0084 6940.5413 88.1062 -67461.4292 -828.8592 0.0000 0.0000 21846.1634 -27251.0949 308.7192 -49097.2583 -27073.0704 310.0636 -226.5838 -197.4960 311545.1296 -16.2055 -15.3541 LDB: ============= START OF LOAD BALANCING ============== 33191.9 LDB: ============== END OF LOAD BALANCING =============== 33191.9 LDB: =============== DONE WITH MIGRATION ================ 33191.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33192.2 LDB: Largest compute 280 load 0.038120 is 12.6% of average load 0.301640 LDB: Average compute 0.011357 is 3.8% of average load 0.301640 LDB: TIME 33192.2 LOAD: AVG 0.30164 MAX 0.326957 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33192.2 LOAD: AVG 0.30164 MAX 0.326957 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33192.2 LOAD: AVG 0.30164 MAX 0.319488 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33192.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33192.2 PRESSURE: 44866500 414.459 -53.3413 -131.203 -53.3413 63.7438 84.645 -131.203 84.645 263.509 GPRESSURE: 44866500 549.004 -232.105 -111.377 90.3905 -77.8771 105.452 -50.5043 145.919 304.374 PRESSAVG: 44866500 25.1943 -10.1314 -51.3458 -10.1314 16.2323 18.3147 -51.3458 18.3147 -20.3118 GPRESSAVG: 44866500 26.4555 -10.21 -53.923 -9.95386 15.9295 17.8169 -48.615 17.8135 -20.9207 TIMING: 44866500 CPU: 33193.5, 0.00894983/step Wall: 33193.5, 0.00894983/step, 12.7622 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44866500 1836.6048 10379.1342 6885.7378 85.8760 -67444.7308 -842.6906 0.0000 0.0000 21855.8618 -27244.2067 308.8562 -49100.0686 -27062.9172 309.7489 247.2374 258.5004 311321.5695 7.0383 7.1548 PRESSURE: 44867000 -685.877 80.5853 -119.823 80.5853 92.2965 15.9611 -119.823 15.9611 -311.612 GPRESSURE: 44867000 -568.395 -44.2306 -37.6928 32.2735 -5.11434 -4.3676 -306.247 29.1203 -326.922 PRESSAVG: 44867000 -5.88175 58.8556 6.89121 58.8556 -54.7472 42.6588 6.89121 42.6588 6.04101 GPRESSAVG: 44867000 -3.23366 59.0273 8.72903 59.4756 -55.1232 42.1315 4.77896 43.1176 6.35879 TIMING: 44867000 CPU: 33197.9, 0.00890285/step Wall: 33197.9, 0.00890285/step, 12.694 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44867000 1852.8787 10275.3268 6944.2327 87.2682 -67504.0935 -739.0526 0.0000 0.0000 21880.6934 -27202.7463 309.2071 -49083.4397 -27027.6365 309.6176 -301.7308 -300.1439 309923.6437 -18.1960 -17.3327 PRESSURE: 44867500 36.6071 -189.299 120.087 -189.299 -153.144 262.841 120.087 262.841 -299.652 GPRESSURE: 44867500 -64.7314 22.037 202.376 -196.15 44.5549 139.872 332.147 320.215 -271.136 PRESSAVG: 44867500 62.8074 30.9497 -27.1833 30.9497 -21.1588 -9.26582 -27.1833 -9.26582 -3.59764 GPRESSAVG: 44867500 62.5588 32.009 -29.4564 30.9644 -22.2058 -8.78781 -26.5772 -8.98549 -3.59848 TIMING: 44867500 CPU: 33202.4, 0.00893673/step Wall: 33202.4, 0.00893673/step, 12.741 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44867500 1868.2702 10369.6270 6921.6023 78.6092 -67606.0877 -763.8425 0.0000 0.0000 21832.7352 -27299.0862 308.5294 -49131.8214 -27128.9965 310.1596 -138.7295 -97.1040 308547.3180 12.6837 12.2515 LDB: ============= START OF LOAD BALANCING ============== 33206.1 LDB: ============== END OF LOAD BALANCING =============== 33206.1 LDB: =============== DONE WITH MIGRATION ================ 33206.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33206.5 LDB: Largest compute 280 load 0.038251 is 12.6% of average load 0.302989 LDB: Average compute 0.011428 is 3.8% of average load 0.302989 LDB: TIME 33206.5 LOAD: AVG 0.302989 MAX 0.324185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33206.5 LOAD: AVG 0.302989 MAX 0.324185 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33206.5 LOAD: AVG 0.302989 MAX 0.319014 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33206.5 LDB: =============== DONE WITH MIGRATION ================ 33206.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44868000 395.557 207.062 241.542 207.062 -235.481 -84.3885 241.542 -84.3885 -163.471 GPRESSURE: 44868000 457.053 238.292 300.817 212.42 -124.874 -14.2622 52.0057 2.17331 -282.329 PRESSAVG: 44868000 35.6448 -19.4594 -81.7322 -19.4594 -60.1053 24.1223 -81.7322 24.1223 -12.2031 GPRESSAVG: 44868000 35.9499 -20.6932 -80.0809 -17.4561 -60.5722 24.0107 -82.014 25.9274 -13.031 TIMING: 44868000 CPU: 33206.9, 0.00893034/step Wall: 33206.9, 0.00893034/step, 12.7307 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44868000 1842.9561 10270.1249 6887.4970 83.9033 -67873.8273 -660.7176 0.0000 0.0000 22076.0558 -27374.0077 311.9679 -49450.0636 -27194.6623 308.6244 -1.1316 16.6168 311062.9434 -12.2212 -12.5511 PRESSURE: 44868500 62.5083 -70.4291 -115.234 -70.4291 510.658 -396.622 -115.234 -396.622 443.19 GPRESSURE: 44868500 92.8179 -32.017 -190.15 -162 712.144 -223.321 -345.2 -411.749 271.938 PRESSAVG: 44868500 -21.3698 30.5097 21.5652 30.5097 27.2368 32.2505 21.5652 32.2505 22.911 GPRESSAVG: 44868500 -22.694 33.689 21.8006 29.9086 28.9609 31.1388 20.7546 32.4214 20.031 TIMING: 44868500 CPU: 33211.3, 0.00889206/step Wall: 33211.3, 0.00889206/step, 12.6749 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44868500 1848.8975 10409.4523 6864.6955 81.7739 -67688.2840 -534.4856 0.0000 0.0000 21933.4815 -27084.4689 309.9531 -49017.9504 -26919.2664 310.1037 338.7854 358.9666 309799.6737 9.5927 8.7660 PRESSURE: 44869000 -8.4557 323.264 -89.4617 323.264 -200.258 -172.728 -89.4617 -172.728 506.043 GPRESSURE: 44869000 -48.7909 364.405 -23.5945 82.875 -90.7264 -356.009 -198.898 -120.35 464.054 PRESSAVG: 44869000 -43.9363 36.4185 -31.2211 36.4185 14.8239 47.8487 -31.2211 47.8487 13.8176 GPRESSAVG: 44869000 -42.9268 37.1034 -29.2716 35.4695 14.5456 46.5687 -27.5777 50.5789 13.3876 TIMING: 44869000 CPU: 33215.8, 0.00891639/step Wall: 33215.8, 0.00891639/step, 12.7083 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44869000 1869.3905 10268.7066 6883.4697 76.4191 -67826.3092 -592.2016 0.0000 0.0000 21793.6266 -27526.8983 307.9767 -49320.5249 -27355.9622 309.2105 99.1100 108.1788 309836.9185 -5.0983 -4.9979 LDB: ============= START OF LOAD BALANCING ============== 33220.4 LDB: ============== END OF LOAD BALANCING =============== 33220.4 LDB: =============== DONE WITH MIGRATION ================ 33220.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33220.8 LDB: Largest compute 280 load 0.041255 is 13.7% of average load 0.300847 LDB: Average compute 0.011359 is 3.8% of average load 0.300847 LDB: TIME 33220.8 LOAD: AVG 0.300847 MAX 0.323571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33220.8 LOAD: AVG 0.300847 MAX 0.323571 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33220.8 LOAD: AVG 0.300847 MAX 0.317997 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33220.8 LDB: =============== DONE WITH MIGRATION ================ 33220.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44869500 -709.873 -33.2134 -379.372 -33.2134 -334.146 -178.859 -379.372 -178.859 -483.835 GPRESSURE: 44869500 -700.809 125.819 -402.411 -55.0702 -320.932 -51.316 -378.461 -41.1468 -454.788 PRESSAVG: 44869500 -15.7845 18.9169 -16.0201 18.9169 -36.5315 61.9761 -16.0201 61.9761 0.995743 GPRESSAVG: 44869500 -15.6897 17.0172 -14.9343 18.7568 -36.5798 63.8035 -16.4095 61.5322 0.44033 TIMING: 44869500 CPU: 33220.3, 0.0089678/step Wall: 33220.3, 0.0089678/step, 12.7804 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44869500 1863.5252 10364.7548 6847.2427 89.2717 -67454.4453 -709.3754 0.0000 0.0000 21884.9486 -27114.0777 309.2673 -48999.0263 -26944.9477 308.1177 -509.2846 -492.1759 311815.7390 -17.1068 -17.2764 PRESSURE: 44870000 451.404 285.227 -98.7867 285.227 -336.094 218.929 -98.7867 218.929 -23.4726 GPRESSURE: 44870000 401.641 337.289 -93.2317 212.084 -375.138 234.054 -209.979 228.767 90.4378 PRESSAVG: 44870000 1.72569 22.0937 -48.173 22.0937 -29.2495 61.2275 -48.173 61.2275 4.70454 GPRESSAVG: 44870000 1.71078 24.0582 -49.1558 24.5657 -29.3002 62.5642 -46.3374 62.7487 7.77004 TIMING: 44870000 CPU: 33224.7, 0.00892747/step Wall: 33224.7, 0.00892747/step, 12.7216 hours remaining, 3756.468750 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: 44870000 1819.0942 10361.8848 6887.9520 95.8643 -67391.6299 -815.3500 0.0000 0.0000 21835.5930 -27206.5917 308.5698 -49042.1847 -27030.3194 309.9746 30.6126 38.9803 310255.4881 -7.6064 -6.6065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44870000 WRITING COORDINATES TO DCD FILE AT STEP 44870000 WRITING COORDINATES TO RESTART FILE AT STEP 44870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44870500 -27.0211 18.0141 -1.76158 18.0141 120.379 54.4612 -1.76158 54.4612 462.917 GPRESSURE: 44870500 113.552 97.7367 -73.6165 -168.225 -11.7098 65.8777 166.681 -105.248 550.525 PRESSAVG: 44870500 43.5884 14.2455 74.3435 14.2455 -19.1543 107.879 74.3435 107.879 17.1379 GPRESSAVG: 44870500 43.8118 14.8003 75.0322 11.7391 -17.1852 107.607 72.0575 107.866 16.7138 TIMING: 44870500 CPU: 33229.2, 0.00892866/step Wall: 33229.2, 0.00892866/step, 12.7221 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44870500 1852.1893 10213.1431 6908.9083 78.6888 -67799.1530 -695.7531 0.0000 0.0000 21869.0633 -27572.9133 309.0428 -49441.9766 -27399.3041 309.0328 185.4251 217.4558 309416.2857 13.8573 14.4468 LDB: ============= START OF LOAD BALANCING ============== 33234.7 LDB: ============== END OF LOAD BALANCING =============== 33234.7 LDB: =============== DONE WITH MIGRATION ================ 33234.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33235.1 LDB: Largest compute 280 load 0.038060 is 12.6% of average load 0.302005 LDB: Average compute 0.011378 is 3.8% of average load 0.302005 LDB: TIME 33235.1 LOAD: AVG 0.302005 MAX 0.328426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33235.1 LOAD: AVG 0.302005 MAX 0.328426 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33235.1 LOAD: AVG 0.302005 MAX 0.31994 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33235.1 LDB: =============== DONE WITH MIGRATION ================ 33235.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44871000 115.721 -121.837 196.772 -121.837 -562.354 -197.719 196.772 -197.719 -503.338 GPRESSURE: 44871000 233.694 -7.15782 56.7639 -306.34 -492.853 -365.779 174.208 11.6446 -683.267 PRESSAVG: 44871000 74.7521 -52.8205 3.93923 -52.8205 13.7756 35.8109 3.93923 35.8109 3.02817 GPRESSAVG: 44871000 74.244 -53.7825 3.70856 -50.9841 13.9632 34.7225 1.56715 35.3408 3.57495 TIMING: 44871000 CPU: 33233.7, 0.00903112/step Wall: 33233.7, 0.00903112/step, 12.8668 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44871000 1862.5448 10275.9365 6952.1308 87.1765 -67995.4533 -548.2684 0.0000 0.0000 21830.7149 -27535.2182 308.5009 -49365.9331 -27365.9287 308.4034 -316.6572 -314.1417 310761.6474 30.5186 30.5941 PRESSURE: 44871500 65.6653 -143.758 -209.551 -143.758 -137.437 444.227 -209.551 444.227 -36.9564 GPRESSURE: 44871500 8.8581 -325.88 -143.981 -403.335 -125.708 338.349 -253.756 373.88 88.7835 PRESSAVG: 44871500 33.0823 6.06912 -16.6481 6.06912 -2.17923 6.15915 -16.6481 6.15915 1.36851 GPRESSAVG: 44871500 35.5804 6.66904 -16.795 7.15462 -3.19186 8.4066 -14.8215 4.80036 -0.422277 TIMING: 44871500 CPU: 33238.1, 0.00888327/step Wall: 33238.1, 0.00888328/step, 12.655 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44871500 1796.8680 10386.6209 6907.5595 85.6381 -67670.7485 -717.3339 0.0000 0.0000 21874.6383 -27336.7574 309.1216 -49211.3957 -27167.7481 308.9417 -36.2428 -9.3554 310370.6242 10.7572 10.6554 PRESSURE: 44872000 61.2689 214.933 142.777 214.933 -207.298 274.16 142.777 274.16 -106.873 GPRESSURE: 44872000 86.9484 110.14 160.928 315.703 -41.9441 164.317 232.268 311.46 -171.488 PRESSAVG: 44872000 50.2513 -42.386 32.7701 -42.386 -45.4776 26.3364 32.7701 26.3364 -1.48717 GPRESSAVG: 44872000 50.4977 -42.7705 31.6879 -41.0819 -45.0492 28.4574 32.6981 25.3911 -0.757642 TIMING: 44872000 CPU: 33242.6, 0.00888696/step Wall: 33242.6, 0.00888696/step, 12.659 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44872000 1834.3690 10376.1012 6860.9785 82.7538 -67830.9552 -637.2645 0.0000 0.0000 22064.3905 -27249.6267 311.8030 -49314.0172 -27064.4531 311.0003 -84.3007 -42.1611 310903.0343 1.0955 1.5636 PRESSURE: 44872500 295.336 104.292 -256.672 104.292 529.476 249.998 -256.672 249.998 52.101 GPRESSURE: 44872500 293.5 120.581 -224.563 269.462 533.478 106.265 -10.3509 185.945 113.749 PRESSAVG: 44872500 50.411 -32.2665 12.6743 -32.2665 -27.797 -14.8596 12.6743 -14.8596 -8.06825 GPRESSAVG: 44872500 52.0036 -30.5613 14.9265 -31.9112 -28.5158 -14.7604 10.6396 -11.6275 -5.32518 TIMING: 44872500 CPU: 33247.1, 0.00894346/step Wall: 33247.1, 0.00894346/step, 12.7382 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44872500 1886.5128 10297.6031 6886.0912 91.3033 -67796.1452 -670.4399 0.0000 0.0000 21957.2241 -27347.8506 310.2886 -49305.0748 -27177.4712 309.9830 292.3045 313.5755 308708.7371 4.8486 6.0542 LDB: ============= START OF LOAD BALANCING ============== 33249 LDB: ============== END OF LOAD BALANCING =============== 33249 LDB: =============== DONE WITH MIGRATION ================ 33249 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33249.4 LDB: Largest compute 2566 load 0.035468 is 11.7% of average load 0.302673 LDB: Average compute 0.011416 is 3.8% of average load 0.302673 LDB: TIME 33249.4 LOAD: AVG 0.302673 MAX 0.326653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33249.4 LOAD: AVG 0.302673 MAX 0.326653 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33249.4 LOAD: AVG 0.302673 MAX 0.320524 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33249.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33249.4 PRESSURE: 44873000 -194.007 -26.4854 180.454 -26.4854 415.186 -194.193 180.454 -194.193 -165.918 GPRESSURE: 44873000 -272.079 -201.443 303.171 49.1042 465.787 -140.657 173.536 -95.295 -94.3514 PRESSAVG: 44873000 17.7643 -4.35842 44.2362 -4.35842 -59.2614 11.076 44.2362 11.076 -8.67404 GPRESSAVG: 44873000 15.2999 -4.6622 41.6592 -3.26968 -56.6592 12.7876 40.3066 12.5712 -8.5089 TIMING: 44873000 CPU: 33251.5, 0.0089501/step Wall: 33251.5, 0.0089501/step, 12.7464 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44873000 1840.6230 10298.1145 6847.3887 86.5372 -67790.6342 -588.7741 0.0000 0.0000 21875.6080 -27431.1368 309.1353 -49306.7448 -27264.0194 309.5064 18.4202 33.1191 309301.4757 -16.7237 -16.6227 PRESSURE: 44873500 -131.42 -129.787 179.814 -129.787 -245.927 66.4559 179.814 66.4559 -15.2589 GPRESSURE: 44873500 -281.505 -28.328 55.4451 -153.77 -261.306 -49.6192 118.79 45.7985 104.93 PRESSAVG: 44873500 71.5559 -60.6581 -15.9777 -60.6581 -53.7541 -31.6915 -15.9777 -31.6915 4.01525 GPRESSAVG: 44873500 73.3761 -59.965 -18.0909 -60.0136 -52.9194 -31.4343 -16.5307 -31.6603 2.24258 TIMING: 44873500 CPU: 33256, 0.00900397/step Wall: 33256, 0.00900397/step, 12.8219 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44873500 1846.9254 10299.7583 6856.0985 81.1284 -67737.6612 -666.2919 0.0000 0.0000 21968.6441 -27351.3984 310.4500 -49320.0425 -27170.8636 309.3837 -130.8685 -145.9606 309774.5643 7.2723 7.5664 PRESSURE: 44874000 847.502 -145.486 58.4068 -145.486 285.226 -206.266 58.4068 -206.266 852.536 GPRESSURE: 44874000 927.471 -230.439 92.7612 -53.939 374.124 -299.41 88.4589 -14.0157 713.035 PRESSAVG: 44874000 -24.3274 -9.85348 -8.06663 -9.85348 25.6641 -5.83895 -8.06663 -5.83895 -5.1113 GPRESSAVG: 44874000 -24.6252 -12.3299 -9.58893 -8.68441 24.5952 -5.62768 -8.60644 -7.03978 -3.86007 TIMING: 44874000 CPU: 33260.5, 0.00899172/step Wall: 33260.5, 0.00899172/step, 12.8032 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44874000 1844.2745 10282.9983 6812.0052 81.3363 -67637.2149 -558.0941 0.0000 0.0000 22035.0090 -27139.6858 311.3878 -49174.6948 -26968.5440 310.1561 661.7546 671.5434 310605.0133 -1.2582 -1.2967 LDB: ============= START OF LOAD BALANCING ============== 33263.4 LDB: ============== END OF LOAD BALANCING =============== 33263.4 LDB: =============== DONE WITH MIGRATION ================ 33263.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33263.8 LDB: Largest compute 280 load 0.039468 is 13.1% of average load 0.300905 LDB: Average compute 0.011347 is 3.8% of average load 0.300905 LDB: TIME 33263.8 LOAD: AVG 0.300905 MAX 0.324606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33263.8 LOAD: AVG 0.300905 MAX 0.324606 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33263.8 LOAD: AVG 0.300905 MAX 0.318777 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33263.8 LDB: =============== DONE WITH MIGRATION ================ 33263.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44874500 153.295 -303.543 -300.513 -303.543 -117.746 -233.784 -300.513 -233.784 298.363 GPRESSURE: 44874500 185.662 -105.041 -304.65 -315.873 -6.06888 -276.459 -394.212 62.3599 225.627 PRESSAVG: 44874500 39.4284 -19.2946 25.0782 -19.2946 -48.3307 72.1776 25.0782 72.1776 46.658 GPRESSAVG: 44874500 38.7933 -16.3958 26.3224 -21.3334 -46.8524 71.5555 24.1594 75.3125 46.004 TIMING: 44874500 CPU: 33265, 0.00897874/step Wall: 33265, 0.00897874/step, 12.7835 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44874500 1842.1467 10183.4383 6864.8021 81.1336 -67527.3624 -704.9823 0.0000 0.0000 21975.3547 -27285.4693 310.5448 -49260.8241 -27105.9063 309.8015 111.3040 135.0733 311717.4722 12.5852 12.6483 PRESSURE: 44875000 -214.387 -51.0146 -395.084 -51.0146 89.1266 278.299 -395.084 278.299 33.8078 GPRESSURE: 44875000 -179.626 47.8791 -138.654 -78.2546 63.1876 327.703 -458.673 205.964 76.4498 PRESSAVG: 44875000 51.3816 -68.8944 6.01223 -68.8944 -38.0041 59.5881 6.01223 59.5881 -19.8852 GPRESSAVG: 44875000 52.2139 -68.0952 6.17996 -67.333 -38.0461 59.7453 5.62254 58.7372 -18.9782 TIMING: 44875000 CPU: 33269.5, 0.00889041/step Wall: 33269.5, 0.00889041/step, 12.6565 hours remaining, 3756.468750 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: 44875000 1840.2023 10272.5260 6905.4822 87.6897 -67543.1940 -602.0290 0.0000 0.0000 21968.1600 -27071.1629 310.4432 -49039.3228 -26892.9097 310.5972 -30.4843 -13.3294 312152.0216 -2.1692 -1.6035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44875000 WRITING COORDINATES TO DCD FILE AT STEP 44875000 WRITING COORDINATES TO RESTART FILE AT STEP 44875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44875500 700.907 78.6134 134.161 78.6134 -71.0727 151.815 134.161 151.815 591.244 GPRESSURE: 44875500 731.494 129.724 297.254 49.489 -74.6484 211.617 401.424 79.9547 645.044 PRESSAVG: 44875500 -11.1915 2.18349 -8.77598 2.18349 -75.0499 45.7841 -8.77598 45.7841 17.922 GPRESSAVG: 44875500 -10.3651 1.74677 -8.47489 3.18145 -75.049 45.2827 -7.09551 45.6454 16.7094 TIMING: 44875500 CPU: 33273.9, 0.00892115/step Wall: 33273.9, 0.00892115/step, 12.699 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44875500 1832.4283 10368.8822 6904.4246 88.8209 -67756.7736 -549.1558 0.0000 0.0000 21936.3133 -27175.0600 309.9931 -49111.3733 -26998.5652 310.1323 407.0263 433.9632 310233.5002 -22.7731 -22.9015 LDB: ============= START OF LOAD BALANCING ============== 33277.7 LDB: ============== END OF LOAD BALANCING =============== 33277.7 LDB: =============== DONE WITH MIGRATION ================ 33277.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33278 LDB: Largest compute 280 load 0.040611 is 13.5% of average load 0.301495 LDB: Average compute 0.011386 is 3.8% of average load 0.301495 LDB: TIME 33278 LOAD: AVG 0.301495 MAX 0.329027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33278 LOAD: AVG 0.301495 MAX 0.329027 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33278 LOAD: AVG 0.301495 MAX 0.319211 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33278 LDB: =============== DONE WITH MIGRATION ================ 33278 Info: useSync: 1 useProxySync: 0 PRESSURE: 44876000 20.648 -232.015 11.3074 -232.015 287.476 600.616 11.3074 600.616 487.934 GPRESSURE: 44876000 173.464 -221.09 102.672 -144.408 211.64 430.486 13.6735 420.501 441.623 PRESSAVG: 44876000 75.4017 -20.7256 20.1687 -20.7256 -42.2017 29.0803 20.1687 29.0803 9.96005 GPRESSAVG: 44876000 75.1864 -20.6604 19.2571 -20.5062 -43.7571 28.7393 19.6625 27.4551 9.94026 TIMING: 44876000 CPU: 33278.4, 0.00895834/step Wall: 33278.4, 0.00895834/step, 12.7507 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44876000 1823.7556 10346.6108 6878.9053 69.3667 -67745.7441 -591.8934 0.0000 0.0000 21994.6761 -27224.3230 310.8179 -49218.9991 -27055.0975 310.7772 265.3527 275.5756 311676.7173 14.3867 13.7899 PRESSURE: 44876500 213.074 -49.5279 -18.3817 -49.5279 -218.418 134.693 -18.3817 134.693 -250.642 GPRESSURE: 44876500 313.54 -117.959 97.8102 169.466 -312.122 -31.3293 -184.41 31.7179 -272.611 PRESSAVG: 44876500 -13.8162 -16.2654 54.9383 -16.2654 -73.6796 -17.8291 54.9383 -17.8291 6.58574 GPRESSAVG: 44876500 -13.5975 -16.4857 55.0408 -14.5146 -72.906 -16.8238 53.5098 -21.5684 6.25683 TIMING: 44876500 CPU: 33282.9, 0.00888766/step Wall: 33282.9, 0.00888766/step, 12.6489 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44876500 1867.4952 10260.2368 6926.8449 90.1447 -67675.5059 -553.5978 0.0000 0.0000 21919.6487 -27164.7334 309.7576 -49084.3821 -26992.4941 308.7710 -85.3288 -90.3976 312497.1111 -26.9700 -26.7489 PRESSURE: 44877000 -371.895 245.648 -24.0697 245.648 273.445 -247.795 -24.0697 -247.795 -319.452 GPRESSURE: 44877000 -147.834 173.716 -36.0484 104.185 184.465 -285.336 -0.642026 -306.87 -328.219 PRESSAVG: 44877000 -19.6426 18.4541 -45.6264 18.4541 31.9684 43.6496 -45.6264 43.6496 8.39049 GPRESSAVG: 44877000 -19.5346 18.3831 -46.3521 18.3486 31.461 42.9111 -47.0987 44.5526 7.87396 TIMING: 44877000 CPU: 33287.3, 0.00883475/step Wall: 33287.3, 0.00883476/step, 12.5723 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44877000 1876.8310 10369.7263 6888.1115 74.3909 -67507.8896 -622.2858 0.0000 0.0000 21904.0618 -27017.0539 309.5374 -48921.1157 -26846.4859 310.8846 -139.3006 -97.1958 312433.0142 6.9054 6.6001 LDB: ============= START OF LOAD BALANCING ============== 33291.9 LDB: ============== END OF LOAD BALANCING =============== 33291.9 LDB: =============== DONE WITH MIGRATION ================ 33291.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33292.2 LDB: Largest compute 2550 load 0.038091 is 12.7% of average load 0.300265 LDB: Average compute 0.011350 is 3.8% of average load 0.300265 LDB: TIME 33292.2 LOAD: AVG 0.300265 MAX 0.327331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33292.2 LOAD: AVG 0.300265 MAX 0.327331 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33292.2 LOAD: AVG 0.300265 MAX 0.317214 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33292.2 LDB: =============== DONE WITH MIGRATION ================ 33292.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44877500 -45.5325 -68.0312 -291.114 -68.0312 -155.782 133.617 -291.114 133.617 -348.68 GPRESSURE: 44877500 -151.194 78.6697 -260.32 -44.2911 -130.005 64.2519 -228.984 190.808 -258.887 PRESSAVG: 44877500 12.7187 -33.6816 -57.9029 -33.6816 -39.2077 -7.05176 -57.9029 -7.05176 8.29432 GPRESSAVG: 44877500 12.527 -32.0252 -58.6998 -35.1637 -37.6395 -3.72383 -58.0655 -7.79186 8.41268 TIMING: 44877500 CPU: 33291.7, 0.00891557/step Wall: 33291.7, 0.00891557/step, 12.6861 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44877500 1955.5899 10351.8250 6957.1505 80.6986 -68046.8444 -510.6555 0.0000 0.0000 21871.8471 -27340.3888 309.0821 -49212.2359 -27165.4246 310.7686 -183.3314 -180.0287 310348.0496 -6.0649 -5.5666 PRESSURE: 44878000 507.462 185.674 101.84 185.674 -430.758 -74.9493 101.84 -74.9493 407.904 GPRESSURE: 44878000 554.256 107.742 99.1182 273.967 -369.44 -137.173 63.9592 11.4348 349.464 PRESSAVG: 44878000 63.7225 -17.3428 -64.1958 -17.3428 -74.4538 60.0066 -64.1958 60.0066 27.8535 GPRESSAVG: 44878000 64.4225 -18.0529 -62.9181 -17.3815 -75.8982 60.0125 -63.6472 59.8663 26.9267 TIMING: 44878000 CPU: 33296.2, 0.00895168/step Wall: 33296.2, 0.00895168/step, 12.7363 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44878000 1830.7254 10386.3933 6905.2225 75.4663 -67987.5856 -541.6815 0.0000 0.0000 21890.6594 -27440.8002 309.3480 -49331.4596 -27264.1472 309.4982 161.5359 178.0931 309620.0043 5.7074 5.1503 PRESSURE: 44878500 147.275 335.273 -98.6503 335.273 -298.723 487.515 -98.6503 487.515 328.657 GPRESSURE: 44878500 86.0825 350.638 56.3291 244.351 -281.052 416.368 -33.8306 314.507 479.493 PRESSAVG: 44878500 -19.9762 -30.1524 -37.866 -30.1524 -50.2965 64.6066 -37.866 64.6066 24.623 GPRESSAVG: 44878500 -21.0014 -29.9755 -36.7966 -30.5722 -50.4891 64.6149 -39.0906 66.4964 26.0095 TIMING: 44878500 CPU: 33300.7, 0.00892603/step Wall: 33300.7, 0.00892603/step, 12.6985 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44878500 1875.5790 10302.9814 6860.6984 78.6425 -67824.8157 -526.3972 0.0000 0.0000 21832.8214 -27400.4901 308.5306 -49233.3115 -27234.8898 308.4361 59.0693 94.8413 310916.7340 -15.2166 -15.1603 LDB: ============= START OF LOAD BALANCING ============== 33306.2 LDB: ============== END OF LOAD BALANCING =============== 33306.2 LDB: =============== DONE WITH MIGRATION ================ 33306.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33306.6 LDB: Largest compute 280 load 0.038827 is 12.9% of average load 0.300817 LDB: Average compute 0.011358 is 3.8% of average load 0.300817 LDB: TIME 33306.6 LOAD: AVG 0.300817 MAX 0.329334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33306.6 LOAD: AVG 0.300817 MAX 0.329334 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33306.6 LOAD: AVG 0.300817 MAX 0.318781 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33306.6 LDB: =============== DONE WITH MIGRATION ================ 33306.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44879000 -692.673 88.7907 -346.97 88.7907 -609.757 -196.494 -346.97 -196.494 -169.95 GPRESSURE: 44879000 -499.437 38.0356 -386.082 70.5424 -596.416 -191.908 -87.7799 -251.985 -325.659 PRESSAVG: 44879000 35.4916 3.23182 -10.6308 3.23182 2.91342 31.3068 -10.6308 31.3068 2.74621 GPRESSAVG: 44879000 36.7788 4.87091 -9.26415 4.98955 2.75181 30.646 -9.83506 32.1167 1.97056 TIMING: 44879000 CPU: 33305.2, 0.00898378/step Wall: 33305.2, 0.00898378/step, 12.7794 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44879000 1873.0309 10272.2240 6819.5606 91.8902 -67751.4471 -633.7028 0.0000 0.0000 22004.1987 -27324.2456 310.9524 -49328.4443 -27153.5814 309.4712 -490.7934 -473.8373 312363.5499 13.7171 13.8337 PRESSURE: 44879500 435.538 -347.792 41.1015 -347.792 -497.287 36.813 41.1015 36.813 -273.449 GPRESSURE: 44879500 178.939 -382.168 4.6381 -315.197 -338.701 25.3474 283.592 -66.4087 -130.172 PRESSAVG: 44879500 -5.87973 21.1221 -15.5736 21.1221 -34.3799 48.2512 -15.5736 48.2512 -6.79575 GPRESSAVG: 44879500 -6.51343 22.7233 -17.1448 20.7298 -35.6282 48.548 -15.8794 47.9333 -4.76548 TIMING: 44879500 CPU: 33309.6, 0.00893857/step Wall: 33309.6, 0.00893857/step, 12.7139 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44879500 1897.2876 10396.9376 6917.6517 87.3421 -67876.2401 -590.2841 0.0000 0.0000 22056.9771 -27110.3280 311.6983 -49167.3051 -26945.7582 310.5606 -111.7327 -96.6446 311111.7008 -15.6851 -15.6357 WRITING COORDINATES TO DCD FILE AT STEP 44880000 WRITING COORDINATES TO RESTART FILE AT STEP 44880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44880000 99.8008 -231.952 -198.007 -231.952 -206.527 33.4511 -198.007 33.4511 436.461 GPRESSURE: 44880000 177.412 -297.17 -67.6864 -156.882 -366.494 -59.0966 143.881 -54.2333 599.638 PRESSAVG: 44880000 18.3387 33.4433 -33.8227 33.4433 0.587294 -85.8067 -33.8227 -85.8067 -2.4192 GPRESSAVG: 44880000 20.9956 34.3641 -33.7775 35.4559 -1.77753 -85.6931 -32.7872 -86.8616 -2.42997 TIMING: 44880000 CPU: 33314.1, 0.00898832/step Wall: 33314.1, 0.00898832/step, 12.7834 hours remaining, 3756.468750 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: 44880000 1878.4562 10391.2753 6909.8108 82.1328 -67927.8818 -605.8883 0.0000 0.0000 22123.2796 -27148.8154 312.6352 -49272.0950 -26966.8561 310.6597 109.9116 136.8517 309916.7541 5.5023 5.5960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44880000 PRESSURE: 44880500 308.028 -135.466 -59.4898 -135.466 -137.176 402.289 -59.4898 402.289 -187.824 GPRESSURE: 44880500 269.587 -56.066 -202.191 -190.454 -155.792 452.495 94.3264 307.39 -126.153 PRESSAVG: 44880500 10.2483 -17.0758 -38.8408 -17.0758 -76.6446 3.3229 -38.8408 3.3229 -11.8005 GPRESSAVG: 44880500 7.85099 -14.4083 -39.0408 -17.7757 -75.6193 2.05566 -37.4986 2.67826 -13.1563 TIMING: 44880500 CPU: 33318.6, 0.00892918/step Wall: 33318.6, 0.00892918/step, 12.698 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44880500 1866.5545 10449.4351 6855.3514 80.2390 -67550.9842 -698.9589 0.0000 0.0000 21985.8954 -27012.4677 310.6938 -48998.3631 -26838.5072 311.0210 -5.6575 -4.1193 312592.8467 -26.0656 -26.9749 LDB: ============= START OF LOAD BALANCING ============== 33320.5 LDB: ============== END OF LOAD BALANCING =============== 33320.5 LDB: =============== DONE WITH MIGRATION ================ 33320.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33320.9 LDB: Largest compute 2536 load 0.036659 is 12.2% of average load 0.301476 LDB: Average compute 0.011358 is 3.8% of average load 0.301476 LDB: TIME 33320.9 LOAD: AVG 0.301476 MAX 0.326746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33320.9 LOAD: AVG 0.301476 MAX 0.326746 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33320.9 LOAD: AVG 0.301476 MAX 0.319323 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33320.9 LDB: =============== DONE WITH MIGRATION ================ 33320.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44881000 -156.287 -229.654 70.5085 -229.654 273.872 464.095 70.5085 464.095 518.279 GPRESSURE: 44881000 -228.306 -118.605 293.417 -407.931 103.362 280.631 32.2428 477.927 777.562 PRESSAVG: 44881000 -23.2693 -24.5011 13.786 -24.5011 -32.0299 -11.6047 13.786 -11.6047 -11.4758 GPRESSAVG: 44881000 -24.0195 -26.0308 14.8132 -24.226 -32.2329 -12.5882 12.7948 -11.577 -10.3508 TIMING: 44881000 CPU: 33323.1, 0.00893483/step Wall: 33323.1, 0.00893483/step, 12.7048 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44881000 1883.2851 10446.3796 6848.5647 94.7831 -67732.6770 -618.1701 0.0000 0.0000 22281.6003 -26796.2343 314.8725 -49077.8346 -26633.5876 311.5279 211.9546 217.5394 310532.7947 -22.2583 -22.2011 PRESSURE: 44881500 414.516 328.627 -305.066 328.627 219.343 12.3263 -305.066 12.3263 -224.426 GPRESSURE: 44881500 283.06 166.477 -363.65 141.179 297.029 -131.105 -323.919 -112.207 -169.283 PRESSAVG: 44881500 57.3374 -17.0776 6.95316 -17.0776 -46.2774 -42.2912 6.95316 -42.2912 -23.5209 GPRESSAVG: 44881500 55.272 -16.7544 7.37245 -16.1734 -45.8835 -43.8371 7.79489 -42.6493 -23.0417 TIMING: 44881500 CPU: 33327.5, 0.00887119/step Wall: 33327.5, 0.00887119/step, 12.6131 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44881500 1851.1393 10285.3796 6856.6162 72.5414 -67632.3449 -668.4411 0.0000 0.0000 22015.9139 -27219.1956 311.1180 -49235.1095 -27040.8018 311.5919 136.4776 136.9355 311772.2137 -4.1536 -4.5510 PRESSURE: 44882000 768.276 -11.2156 -181.109 -11.2156 -133.637 -348.98 -181.109 -348.98 375.968 GPRESSURE: 44882000 703.363 -123.896 -281.309 83.2485 -23.9166 -410.106 -260.406 -435.087 367.504 PRESSAVG: 44882000 58.7452 57.4364 8.10463 57.4364 -41.8072 -71.8308 8.10463 -71.8308 -3.22602 GPRESSAVG: 44882000 60.2312 56.1525 7.67392 58.6159 -43.8821 -70.4781 8.68095 -72.7904 -3.39574 TIMING: 44882000 CPU: 33331.9, 0.00889591/step Wall: 33331.9, 0.00889591/step, 12.647 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44882000 1863.7855 10233.2190 6922.6397 88.2012 -67830.6621 -561.6899 0.0000 0.0000 21997.0366 -27287.4699 310.8512 -49284.5065 -27121.0857 310.3398 336.8693 348.9835 311515.7688 4.5706 4.3178 LDB: ============= START OF LOAD BALANCING ============== 33334.8 LDB: ============== END OF LOAD BALANCING =============== 33334.8 LDB: =============== DONE WITH MIGRATION ================ 33334.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33335.1 LDB: Largest compute 2556 load 0.037698 is 12.5% of average load 0.300623 LDB: Average compute 0.011367 is 3.8% of average load 0.300623 LDB: TIME 33335.1 LOAD: AVG 0.300623 MAX 0.322325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33335.1 LOAD: AVG 0.300623 MAX 0.322325 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33335.1 LOAD: AVG 0.300623 MAX 0.318448 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33335.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33335.1 PRESSURE: 44882500 194.397 93.7895 189.59 93.7895 -8.16481 -429.419 189.59 -429.419 -620.426 GPRESSURE: 44882500 113.131 -107.137 226.839 69.4166 -25.298 -332.329 92.5069 -6.0166 -601.517 PRESSAVG: 44882500 56.9632 17.5456 -41.4916 17.5456 -71.1481 7.11569 -41.4916 7.11569 -20.5309 GPRESSAVG: 44882500 55.1299 16.9638 -41.0918 19.5584 -70.8512 6.02762 -42.4153 9.14201 -18.9663 TIMING: 44882500 CPU: 33336.4, 0.0089616/step Wall: 33336.4, 0.0089616/step, 12.7392 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44882500 1894.5055 10283.3646 6841.3676 79.6264 -67470.1970 -835.6261 0.0000 0.0000 21835.3598 -27371.5993 308.5665 -49206.9590 -27202.8641 309.0251 -144.7314 -171.2281 311412.0941 -11.5720 -11.5626 PRESSURE: 44883000 473.468 408.489 -287.11 408.489 96.7491 -395.868 -287.11 -395.868 512.055 GPRESSURE: 44883000 351.315 585.571 -265.836 344.238 370.876 -230.725 -190.621 -376.77 501.31 PRESSAVG: 44883000 4.2962 20.4354 -36.951 20.4354 -6.19022 1.88901 -36.951 1.88901 1.35275 GPRESSAVG: 44883000 4.65562 20.6816 -37.8384 20.5343 -8.40431 1.45097 -35.4221 0.722961 -0.223699 TIMING: 44883000 CPU: 33340.9, 0.00888605/step Wall: 33340.9, 0.00888605/step, 12.6305 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44883000 1869.9980 10297.1404 6906.7004 77.1013 -67808.9918 -561.2544 0.0000 0.0000 21968.4724 -27250.8337 310.4476 -49219.3062 -27083.3855 309.2689 360.7576 407.8338 309643.2265 -0.1804 -1.3241 PRESSURE: 44883500 -362.259 311.628 71.3104 311.628 -59.0853 152.523 71.3104 152.523 -178.854 GPRESSURE: 44883500 -217.677 388.127 169.058 304.571 -216.729 114.157 237.634 171.08 -83.2915 PRESSAVG: 44883500 -5.75324 34.8995 -58.6114 34.8995 20.9733 -33.062 -58.6114 -33.062 -22.5185 GPRESSAVG: 44883500 -5.85149 34.2307 -56.5632 35.4674 22.8158 -30.5973 -58.9139 -32.7284 -22.851 TIMING: 44883500 CPU: 33345.4, 0.00903754/step Wall: 33345.4, 0.00903754/step, 12.8446 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44883500 1902.9409 10360.1718 6944.4969 79.7352 -67659.9182 -783.5292 0.0000 0.0000 21894.2562 -27261.8464 309.3988 -49156.1026 -27090.2920 309.7769 -200.0661 -172.5659 309608.3695 -2.4328 -1.9622 LDB: ============= START OF LOAD BALANCING ============== 33349.1 LDB: ============== END OF LOAD BALANCING =============== 33349.1 LDB: =============== DONE WITH MIGRATION ================ 33349.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33349.5 LDB: Largest compute 111 load 0.037776 is 12.5% of average load 0.301549 LDB: Average compute 0.011344 is 3.8% of average load 0.301549 LDB: TIME 33349.5 LOAD: AVG 0.301549 MAX 0.328072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33349.5 LOAD: AVG 0.301549 MAX 0.328072 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33349.5 LOAD: AVG 0.301549 MAX 0.319293 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33349.5 LDB: =============== DONE WITH MIGRATION ================ 33349.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44884000 -197.486 -256.096 168.45 -256.096 -140.494 175.787 168.45 175.787 -608.153 GPRESSURE: 44884000 -278.865 -60.1361 159.646 -224.574 -25.5559 144.154 167.458 324.648 -580.744 PRESSAVG: 44884000 -20.2039 46.6641 -16.4629 46.6641 -3.53936 0.241538 -16.4629 0.241538 1.06185 GPRESSAVG: 44884000 -21.585 48.1564 -17.2125 49.2863 -3.37074 -2.37506 -14.549 1.90213 -0.160834 TIMING: 44884000 CPU: 33349.8, 0.00892872/step Wall: 33349.8, 0.00892872/step, 12.6887 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44884000 1911.4705 10325.3432 6938.9118 73.7603 -67841.5829 -649.3091 0.0000 0.0000 21906.1549 -27335.2513 309.5669 -49241.4062 -27155.1381 309.4087 -315.3776 -295.0551 311179.1265 -7.5605 -8.3722 PRESSURE: 44884500 73.7721 75.9223 120.506 75.9223 -85.468 -118.005 120.506 -118.005 -75.4643 GPRESSURE: 44884500 -102.419 136.902 181.284 187.26 104.735 41.8241 46.1073 52.629 -33.7163 PRESSAVG: 44884500 12.1279 92.823 20.0085 92.823 -3.4264 -17.8254 20.0085 -17.8254 22.4676 GPRESSAVG: 44884500 12.1742 91.7976 20.6776 92.5463 -4.13598 -17.4257 19.6204 -19.1326 21.9259 TIMING: 44884500 CPU: 33354.3, 0.00892242/step Wall: 33354.3, 0.00892242/step, 12.6785 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44884500 1841.0806 10426.3891 6833.3194 79.2663 -67429.0486 -748.8106 0.0000 0.0000 21948.5842 -27049.2197 310.1665 -48997.8039 -26879.1755 309.9709 -29.0534 -10.4668 311490.5079 10.3897 9.9881 PRESSURE: 44885000 -147.333 91.324 172.952 91.324 337.466 -327.086 172.952 -327.086 -362.988 GPRESSURE: 44885000 -114.699 88.3937 100.52 93.9902 204.082 -391.301 276.538 -354.366 -182.654 PRESSAVG: 44885000 -35.7469 87.352 -30.4198 87.352 34.7721 -4.48011 -30.4198 -4.48011 -13.5013 GPRESSAVG: 44885000 -36.4373 88.6472 -28.2815 85.4302 33.4986 -5.3531 -31.1109 -4.59188 -13.2997 TIMING: 44885000 CPU: 33358.8, 0.00894305/step Wall: 33358.8, 0.00894305/step, 12.7066 hours remaining, 3756.468750 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: 44885000 1833.9625 10363.4807 6883.3128 71.8282 -67726.8006 -575.4562 0.0000 0.0000 21882.4559 -27267.2166 309.2320 -49149.6725 -27089.5128 311.3905 -57.6183 -31.0901 311888.3976 -4.8254 -5.4128 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44885000 WRITING COORDINATES TO DCD FILE AT STEP 44885000 WRITING COORDINATES TO RESTART FILE AT STEP 44885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44885000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 33363.4 LDB: ============== END OF LOAD BALANCING =============== 33363.4 LDB: =============== DONE WITH MIGRATION ================ 33363.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33363.8 LDB: Largest compute 2451 load 0.037964 is 12.6% of average load 0.301470 LDB: Average compute 0.011347 is 3.8% of average load 0.301470 LDB: TIME 33363.8 LOAD: AVG 0.30147 MAX 0.327661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33363.8 LOAD: AVG 0.30147 MAX 0.327661 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33363.8 LOAD: AVG 0.30147 MAX 0.319386 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33363.8 LDB: =============== DONE WITH MIGRATION ================ 33363.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44885500 27.7985 -145.207 87.2466 -145.207 -549.575 -4.69399 87.2466 -4.69399 448.246 GPRESSURE: 44885500 169.299 -57.6059 191.699 -198.197 -517.242 98.6848 -73.3669 -153.641 350.427 PRESSAVG: 44885500 23.9975 57.267 -4.40691 57.267 -19.1111 55.2192 -4.40691 55.2192 2.97438 GPRESSAVG: 44885500 25.8769 55.7647 -5.83852 56.4935 -19.6907 55.9535 -3.82238 55.1079 0.776137 TIMING: 44885500 CPU: 33363.2, 0.00894334/step Wall: 33363.2, 0.00894334/step, 12.7058 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44885500 1873.7975 10467.2642 6882.6927 72.4803 -67959.0367 -503.4918 0.0000 0.0000 22015.6778 -27150.6159 311.1147 -49166.2938 -26982.8437 311.3564 -24.5100 0.8280 311342.1905 2.6202 2.3208 PRESSURE: 44886000 -1153.5 -56.7794 -293.068 -56.7794 215.439 -124.457 -293.068 -124.457 -397.857 GPRESSURE: 44886000 -939.057 -143.354 -290.4 23.8099 31.086 -205.103 -390.476 -43.5357 -292.56 PRESSAVG: 44886000 109.768 52.9821 -59.9447 52.9821 -44.3917 31.7925 -59.9447 31.7925 -16.6639 GPRESSAVG: 44886000 108.652 51.4007 -58.9912 52.8595 -43.3647 30.9512 -59.2738 33.4617 -16.1282 TIMING: 44886000 CPU: 33367.7, 0.0089259/step Wall: 33367.7, 0.0089259/step, 12.6797 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44886000 1836.3991 10301.1042 6895.6394 83.7863 -67520.4298 -673.3866 0.0000 0.0000 21745.8903 -27330.9970 307.3022 -49076.8874 -27165.5440 310.7784 -445.3044 -400.1773 313256.4744 16.2376 16.3862 PRESSURE: 44886500 -191.025 130.651 8.84995 130.651 -26.0092 79.9922 8.84995 79.9922 -37.7366 GPRESSURE: 44886500 -275.592 139.33 38.4822 231.122 0.829029 -48.2775 -68.622 28.5061 18.9933 PRESSAVG: 44886500 -22.2121 -6.64332 1.44932 -6.64332 0.129256 -10.8989 1.44932 -10.8989 -31.7704 GPRESSAVG: 44886500 -23.4326 -6.4517 -1.47867 -6.66157 0.831993 -11.9412 1.66594 -11.2423 -31.5365 TIMING: 44886500 CPU: 33372.2, 0.00895643/step Wall: 33372.2, 0.00895643/step, 12.7219 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44886500 1860.2163 10409.1287 6900.3730 77.1113 -67660.5169 -675.9708 0.0000 0.0000 21649.3791 -27440.2793 305.9383 -49089.6584 -27278.2629 308.8219 -84.9237 -85.2565 311347.8924 -17.9511 -18.0457 LDB: ============= START OF LOAD BALANCING ============== 33377.7 LDB: ============== END OF LOAD BALANCING =============== 33377.7 LDB: =============== DONE WITH MIGRATION ================ 33377.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33378.1 LDB: Largest compute 113 load 0.037921 is 12.6% of average load 0.301234 LDB: Average compute 0.011359 is 3.8% of average load 0.301234 LDB: TIME 33378.1 LOAD: AVG 0.301234 MAX 0.328714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33378.1 LOAD: AVG 0.301234 MAX 0.328714 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33378.1 LOAD: AVG 0.301234 MAX 0.318909 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33378.1 LDB: =============== DONE WITH MIGRATION ================ 33378.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44887000 33.1456 72.1814 -46.0469 72.1814 184.561 -168.308 -46.0469 -168.308 -339.76 GPRESSURE: 44887000 80.3336 -42.0122 46.8068 -54.5978 102.581 -162.706 -66.5785 -81.0928 -214.311 PRESSAVG: 44887000 -5.4896 -44.0651 -49.362 -44.0651 -33.8926 -20.6547 -49.362 -20.6547 -27.7102 GPRESSAVG: 44887000 -4.08382 -44.8605 -48.1069 -44.818 -34.8381 -20.2029 -49.0786 -22.014 -27.2833 TIMING: 44887000 CPU: 33376.7, 0.0089892/step Wall: 33376.7, 0.0089892/step, 12.7672 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44887000 1907.9859 10353.9637 6898.5222 89.4992 -67854.6060 -467.4251 0.0000 0.0000 21837.4856 -27234.5745 308.5965 -49072.0601 -27072.2630 309.4902 -40.6847 -10.4653 310045.8952 -22.3641 -22.0684 PRESSURE: 44887500 32.1679 -90.4993 -348.707 -90.4993 -611.289 183.109 -348.707 183.109 -540.209 GPRESSURE: 44887500 18.9756 -129.057 -343.42 -62.778 -571.441 134.578 -261.977 112.639 -487.876 PRESSAVG: 44887500 1.17444 -19.4975 7.69855 -19.4975 -21.7929 -2.9552 7.69855 -2.9552 -26.577 GPRESSAVG: 44887500 0.490421 -18.6054 6.7518 -18.1908 -21.3117 -2.2275 6.16052 0.140233 -27.6832 TIMING: 44887500 CPU: 33381.2, 0.00894288/step Wall: 33381.2, 0.00894288/step, 12.7001 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44887500 1850.8799 10322.8736 6848.9819 92.2099 -67527.5970 -777.6450 0.0000 0.0000 21912.4472 -27277.8495 309.6559 -49190.2966 -27098.2068 309.7012 -373.1101 -346.7805 310837.4143 -15.7318 -16.1682 PRESSURE: 44888000 -558.211 -62.1227 -163.261 -62.1227 -44.7639 -174.679 -163.261 -174.679 528.412 GPRESSURE: 44888000 -391.185 12.4577 63.5541 -124.016 109.838 -272.859 2.42821 -327.707 364.929 PRESSAVG: 44888000 4.85145 68.3856 -52.1425 68.3856 -10.2444 42.6958 -52.1425 42.6958 -4.0424 GPRESSAVG: 44888000 6.45113 69.912 -50.8153 69.094 -10.2068 40.8988 -52.2422 39.2843 -3.35142 TIMING: 44888000 CPU: 33385.6, 0.00895347/step Wall: 33385.6, 0.00895347/step, 12.7139 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44888000 1823.9536 10369.1665 6874.7489 80.8371 -67570.3414 -599.9789 0.0000 0.0000 21916.5959 -27105.0183 309.7145 -49021.6142 -26934.3658 310.2060 -24.8542 27.8605 310860.6096 -3.1451 -2.3690 PRESSURE: 44888500 -552.037 -186.999 -217.37 -186.999 341.065 -56.1783 -217.37 -56.1783 -27.572 GPRESSURE: 44888500 -418.881 5.76628 -59.4088 -251.512 86.4603 -104.9 -148.534 -198.094 92.873 PRESSAVG: 44888500 7.33016 28.4518 -20.2972 28.4518 -50.9288 -4.0409 -20.2972 -4.0409 1.07659 GPRESSAVG: 44888500 7.11994 27.4936 -21.5941 29.0131 -49.9251 -3.29117 -18.2955 -2.30834 -0.0449943 TIMING: 44888500 CPU: 33390.1, 0.00891063/step Wall: 33390.1, 0.00891063/step, 12.6519 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44888500 1927.0246 10279.6446 6852.8487 72.7756 -67570.0516 -623.5736 0.0000 0.0000 21864.6477 -27196.6839 308.9804 -49061.3316 -27035.2927 310.1907 -79.5146 -79.8494 311627.8206 -14.1740 -14.2834 LDB: ============= START OF LOAD BALANCING ============== 33392 LDB: ============== END OF LOAD BALANCING =============== 33392 LDB: =============== DONE WITH MIGRATION ================ 33392 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33392.4 LDB: Largest compute 280 load 0.039193 is 13.1% of average load 0.299929 LDB: Average compute 0.011330 is 3.8% of average load 0.299929 LDB: TIME 33392.4 LOAD: AVG 0.299929 MAX 0.328706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33392.4 LOAD: AVG 0.299929 MAX 0.328706 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33392.4 LOAD: AVG 0.299929 MAX 0.317582 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33392.4 LDB: =============== DONE WITH MIGRATION ================ 33392.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44889000 -534.091 -254.999 9.00894 -254.999 -323.075 -118.495 9.00894 -118.495 -396.63 GPRESSURE: 44889000 -326.11 -323.732 -172.18 -199.836 -385.784 -191.159 120.795 231.363 -516.711 PRESSAVG: 44889000 -36.4513 24.857 98.1534 24.857 -7.30521 -52.9611 98.1534 -52.9611 -10.8529 GPRESSAVG: 44889000 -35.7908 23.6507 98.5756 23.1654 -7.45527 -53.1895 97.3884 -51.9305 -10.8499 TIMING: 44889000 CPU: 33394.6, 0.00897104/step Wall: 33394.6, 0.00897104/step, 12.7364 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44889000 1905.2569 10291.2723 6870.3423 88.9533 -67656.8795 -637.5222 0.0000 0.0000 21946.7124 -27191.8645 310.1401 -49138.5770 -27028.6408 310.4881 -417.9320 -409.5349 310961.4340 -18.2031 -18.0320 PRESSURE: 44889500 -342.851 104.379 159.646 104.379 480.131 215.601 159.646 215.601 424.813 GPRESSURE: 44889500 -36.1939 -19.3764 106.945 99.0386 413.561 287.9 128.299 400.766 234.309 PRESSAVG: 44889500 28.3266 47.3285 -32.1914 47.3285 -26.2818 -40.5365 -32.1914 -40.5365 45.5185 GPRESSAVG: 44889500 29.617 47.2484 -32.1014 46.5327 -27.9664 -40.6459 -30.5091 -41.8149 42.6114 TIMING: 44889500 CPU: 33399, 0.00891526/step Wall: 33399, 0.00891526/step, 12.656 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44889500 1883.3041 10418.2044 6868.2352 84.2292 -67584.5963 -690.0056 0.0000 0.0000 21900.1213 -27120.5076 309.4817 -49020.6290 -26951.7123 310.6439 187.3640 203.8922 310809.0850 15.8544 14.7540 PRESSURE: 44890000 -112.809 189.677 -128.352 189.677 18.6037 116.548 -128.352 116.548 -1041.4 GPRESSURE: 44890000 -105.027 375.805 -0.621532 143.62 -62.1658 211.404 -107.079 19.3595 -927.91 PRESSAVG: 44890000 -31.4914 -50.5251 21.892 -50.5251 51.499 -24.0538 21.892 -24.0538 5.4086 GPRESSAVG: 44890000 -30.7945 -48.6655 21.1728 -50.6667 53.5608 -21.5388 21.1358 -25.16 3.79451 TIMING: 44890000 CPU: 33403.5, 0.00890102/step Wall: 33403.5, 0.00890102/step, 12.6345 hours remaining, 3756.468750 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: 44890000 1869.9468 10476.8977 6886.5025 81.7743 -67720.0854 -564.3433 0.0000 0.0000 21917.7604 -27051.5470 309.7309 -48969.3074 -26880.9271 310.8572 -378.5336 -365.0342 311345.9685 8.4721 8.8536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44890000 WRITING COORDINATES TO DCD FILE AT STEP 44890000 WRITING COORDINATES TO RESTART FILE AT STEP 44890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44890000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 33406.3 LDB: ============== END OF LOAD BALANCING =============== 33406.3 LDB: =============== DONE WITH MIGRATION ================ 33406.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33406.7 LDB: Largest compute 280 load 0.036701 is 12.2% of average load 0.301257 LDB: Average compute 0.011345 is 3.8% of average load 0.301257 LDB: TIME 33406.7 LOAD: AVG 0.301257 MAX 0.324287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33406.7 LOAD: AVG 0.301257 MAX 0.324287 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33406.7 LOAD: AVG 0.301257 MAX 0.318599 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33406.7 LDB: =============== DONE WITH MIGRATION ================ 33406.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44890500 89.7937 145.782 -146.612 145.782 -285.012 -207.122 -146.612 -207.122 195.103 GPRESSURE: 44890500 143.122 38.7046 -2.34518 204.965 -373.162 -180.542 -96.5014 -388.073 254.62 PRESSAVG: 44890500 93.7863 57.578 21.9972 57.578 -98.0084 31.913 21.9972 31.913 36.6785 GPRESSAVG: 44890500 94.2091 56.3872 22.1342 60.5851 -98.8953 32.3451 21.5023 30.2465 36.6439 TIMING: 44890500 CPU: 33408, 0.00897513/step Wall: 33408, 0.00897513/step, 12.7385 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44890500 1863.3571 10229.0336 6865.3841 88.0084 -67335.7719 -893.9387 0.0000 0.0000 21899.0790 -27284.8485 309.4669 -49183.9275 -27111.9895 310.6157 -0.0384 8.1937 311161.4933 10.8188 10.6526 PRESSURE: 44891000 42.3183 -209.49 -226.067 -209.49 -2.34074 -30.5519 -226.067 -30.5519 158.568 GPRESSURE: 44891000 54.6636 89.7929 -177.224 -177.305 261.559 -87.2619 -43.7972 17.8751 -37.4901 PRESSAVG: 44891000 31.8117 12.382 42.6766 12.382 -7.91242 12.8072 42.6766 12.8072 8.73387 GPRESSAVG: 44891000 33.4628 13.1329 42.4514 11.2998 -6.44411 10.0368 41.6811 12.4109 8.44945 TIMING: 44891000 CPU: 33412.4, 0.00888505/step Wall: 33412.4, 0.00888506/step, 12.6094 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44891000 1877.7191 10297.0755 6906.2487 95.8515 -67595.3974 -664.7852 0.0000 0.0000 22226.8009 -26856.4870 314.0981 -49083.2878 -26686.8300 310.5618 66.1818 92.9110 310396.5833 10.8777 11.8227 PRESSURE: 44891500 -195.614 -95.4623 9.31491 -95.4623 -304.66 337.059 9.31491 337.059 -79.1164 GPRESSURE: 44891500 -262.362 37.4794 -154.287 31.1378 -127.918 159.768 109.641 134.141 -80.0682 PRESSAVG: 44891500 61.7218 -7.55264 -12.6551 -7.55264 -45.4275 32.1771 -12.6551 32.1771 16.3582 GPRESSAVG: 44891500 62.1263 -8.24386 -13.5448 -9.16366 -44.0997 32.3071 -11.1723 32.7281 14.3587 TIMING: 44891500 CPU: 33416.9, 0.00893854/step Wall: 33416.9, 0.00893854/step, 12.684 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44891500 1852.6619 10284.5205 6837.1564 83.7792 -67262.1819 -990.6992 0.0000 0.0000 21952.6028 -27242.1603 310.2233 -49194.7631 -27059.2075 311.2382 -193.1304 -156.7829 310004.0145 10.8842 10.7951 LDB: ============= START OF LOAD BALANCING ============== 33420.6 LDB: ============== END OF LOAD BALANCING =============== 33420.6 LDB: =============== DONE WITH MIGRATION ================ 33420.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33421 LDB: Largest compute 2559 load 0.036449 is 12.1% of average load 0.301503 LDB: Average compute 0.011374 is 3.8% of average load 0.301503 LDB: TIME 33421 LOAD: AVG 0.301503 MAX 0.32714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33421 LOAD: AVG 0.301503 MAX 0.32714 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33421 LOAD: AVG 0.301503 MAX 0.318751 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33421 LDB: =============== DONE WITH MIGRATION ================ 33421 Info: useSync: 1 useProxySync: 0 PRESSURE: 44892000 74.0269 -222.436 110.647 -222.436 765.589 442.902 110.647 442.902 748.798 GPRESSURE: 44892000 75.2476 -428.087 123.656 -223.156 757.645 510.204 -135.503 319.267 724.429 PRESSAVG: 44892000 66.4264 -25.2933 39.8382 -25.2933 9.56409 -29.1318 39.8382 -29.1318 4.77283 GPRESSAVG: 44892000 66.181 -26.5806 39.7894 -25.715 7.7699 -27.4177 42.4431 -29.212 5.28523 TIMING: 44892000 CPU: 33421.3, 0.00893256/step Wall: 33421.3, 0.00893256/step, 12.6743 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44892000 1851.4979 10356.4376 6898.9534 89.8101 -67921.8512 -397.8845 0.0000 0.0000 22002.2583 -27120.7783 310.9250 -49123.0366 -26954.3918 310.2670 529.4714 519.1070 310347.4438 26.9211 26.4120 PRESSURE: 44892500 116.826 -150.894 131.404 -150.894 -332.18 -112.352 131.404 -112.352 40.3356 GPRESSURE: 44892500 6.99715 -243.108 372.472 -57.244 -140.263 -90.7931 169.684 -49.0756 79.8577 PRESSAVG: 44892500 -27.4358 -25.6685 -22.4273 -25.6685 -22.6108 -1.53668 -22.4273 -1.53668 -0.113111 GPRESSAVG: 44892500 -27.8495 -26.8135 -21.9751 -26.7395 -22.1704 -4.02898 -26.9259 -2.84597 0.690193 TIMING: 44892500 CPU: 33425.8, 0.00895568/step Wall: 33425.8, 0.00895568/step, 12.7059 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44892500 1881.4683 10329.1182 6940.9962 80.1150 -67532.3615 -544.5848 0.0000 0.0000 21911.0862 -26934.1622 309.6366 -48845.2484 -26757.3124 311.0768 -58.3395 -17.8027 311142.0199 -16.7199 -16.4432 PRESSURE: 44893000 36.6693 243.055 31.3628 243.055 -118.703 135.898 31.3628 135.898 692.335 GPRESSURE: 44893000 105.727 233.477 -67.3636 -77.5704 -38.2334 352.59 82.6368 248.037 548.958 PRESSAVG: 44893000 -81.0575 -0.877978 -7.19671 -0.877978 -3.01555 32.144 -7.19671 32.144 11.6162 GPRESSAVG: 44893000 -80.6055 -0.320468 -7.32482 -4.95369 -2.33887 31.0492 -5.7274 34.0989 10.9447 TIMING: 44893000 CPU: 33430.3, 0.00899608/step Wall: 33430.3, 0.00899608/step, 12.7619 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44893000 1841.6586 10434.6070 6909.9053 75.8920 -67286.8136 -788.3485 0.0000 0.0000 21954.1435 -26858.9556 310.2451 -48813.0991 -26685.7766 311.9774 203.4337 205.4839 311241.8437 -24.1523 -23.9999 LDB: ============= START OF LOAD BALANCING ============== 33435 LDB: ============== END OF LOAD BALANCING =============== 33435 LDB: =============== DONE WITH MIGRATION ================ 33435 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33435.3 LDB: Largest compute 280 load 0.041502 is 13.8% of average load 0.301512 LDB: Average compute 0.011370 is 3.8% of average load 0.301512 LDB: TIME 33435.3 LOAD: AVG 0.301512 MAX 0.328237 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33435.3 LOAD: AVG 0.301512 MAX 0.328237 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33435.3 LOAD: AVG 0.301512 MAX 0.318169 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33435.3 LDB: =============== DONE WITH MIGRATION ================ 33435.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44893500 -193.498 -105.484 -226.382 -105.484 -191.387 -130.307 -226.382 -130.307 -974.755 GPRESSURE: 44893500 -222.993 60.218 -245.695 -227.918 -130.768 16.551 -387.832 -166.823 -940.365 PRESSAVG: 44893500 -30.5432 47.9905 -34.9556 47.9905 58.5319 -14.64 -34.9556 -14.64 6.25153 GPRESSAVG: 44893500 -31.1912 47.1224 -35.4491 47.2309 57.8936 -11.8393 -35.825 -16.3528 9.60122 TIMING: 44893500 CPU: 33434.8, 0.00899957/step Wall: 33434.8, 0.00899957/step, 12.7656 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44893500 1925.5937 10252.4739 6944.0538 90.7200 -67662.5925 -664.8882 0.0000 0.0000 22133.4612 -26981.1780 312.7791 -49114.6392 -26818.5809 312.1376 -453.2135 -431.3754 311803.3316 11.4134 12.1012 PRESSURE: 44894000 -61.8813 24.3225 481.087 24.3225 -427.222 243.028 481.087 243.028 3.52323 GPRESSURE: 44894000 40.5779 71.54 342.262 -44.1932 -355.511 110.401 430.048 462.74 -83.681 PRESSAVG: 44894000 -30.029 -38.3855 12.8424 -38.3855 24.3782 -32.3872 12.8424 -32.3872 -1.74566 GPRESSAVG: 44894000 -30.0212 -39.7639 13.2679 -39.0226 22.4723 -33.3196 13.3651 -31.0343 -1.28911 TIMING: 44894000 CPU: 33439.2, 0.00883433/step Wall: 33439.2, 0.00883433/step, 12.53 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44894000 1869.6795 10432.9849 6875.5145 82.2194 -67238.7486 -939.6608 0.0000 0.0000 22061.4164 -26856.5946 311.7610 -48918.0110 -26678.8634 311.3709 -161.8600 -132.8712 312429.2747 -2.4655 -2.9460 PRESSURE: 44894500 233.394 362.422 100.542 362.422 67.3101 193.194 100.542 193.194 -88.748 GPRESSURE: 44894500 52.1797 368.14 44.2252 182.058 204.24 208.05 250.519 -85.6721 -53.3273 PRESSAVG: 44894500 29.761 20.5599 22.2716 20.5599 -37.269 45.8289 22.2716 45.8289 23.0051 GPRESSAVG: 44894500 30.1027 20.3133 22.5629 18.7117 -35.5492 46.2825 22.8374 46.8201 23.5158 TIMING: 44894500 CPU: 33443.7, 0.00890863/step Wall: 33443.7, 0.00890863/step, 12.6342 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44894500 1882.6818 10341.0806 6835.5898 87.0957 -67421.6508 -693.7926 0.0000 0.0000 22128.5674 -26840.4280 312.7100 -48968.9954 -26666.8609 312.2108 70.6521 67.6976 311552.9553 5.1657 6.0231 LDB: ============= START OF LOAD BALANCING ============== 33449.2 LDB: ============== END OF LOAD BALANCING =============== 33449.2 LDB: =============== DONE WITH MIGRATION ================ 33449.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33449.6 LDB: Largest compute 113 load 0.037853 is 12.6% of average load 0.301009 LDB: Average compute 0.011333 is 3.8% of average load 0.301009 LDB: TIME 33449.6 LOAD: AVG 0.301009 MAX 0.326241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33449.6 LOAD: AVG 0.301009 MAX 0.326241 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33449.6 LOAD: AVG 0.301009 MAX 0.318871 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33449.6 LDB: =============== DONE WITH MIGRATION ================ 33449.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44895000 WRITING COORDINATES TO RESTART FILE AT STEP 44895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44895000 165.323 -94.4752 295.557 -94.4752 127.533 -104.548 295.557 -104.548 -727.142 GPRESSURE: 44895000 166.295 124.107 329.468 -92.7045 102.089 -164.536 131.892 -208.908 -625.494 PRESSAVG: 44895000 -26.4875 -60.2021 51.3685 -60.2021 -5.16156 -21.7237 51.3685 -21.7237 -15.9167 GPRESSAVG: 44895000 -25.0984 -60.9901 52.2802 -59.6605 -4.22992 -21.7536 50.1309 -18.4639 -16.9244 TIMING: 44895000 CPU: 33448.2, 0.00898781/step Wall: 33448.2, 0.00898781/step, 12.7452 hours remaining, 3756.468750 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: 44895000 1859.1778 10394.1279 6937.5834 79.3505 -67456.2230 -684.5138 0.0000 0.0000 21854.4302 -27016.0671 308.8360 -48870.4972 -26845.2262 311.2446 -144.7620 -119.0367 311643.0676 -15.8552 -15.4176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44895000 WRITING VELOCITIES TO RESTART FILE AT STEP 44895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44895500 266.65 312.532 -223.821 312.532 65.3749 147.449 -223.821 147.449 205.45 GPRESSURE: 44895500 109.894 405.181 -199.892 233.728 259.836 135.955 -172.744 11.8473 197.201 PRESSAVG: 44895500 10.5396 -18.9286 -22.6277 -18.9286 26.5808 -11.5952 -22.6277 -11.5952 -3.46206 GPRESSAVG: 44895500 10.8804 -19.4703 -21.1832 -19.545 27.1675 -11.5216 -19.8912 -13.6428 -4.53175 TIMING: 44895500 CPU: 33452.7, 0.00892906/step Wall: 33452.7, 0.00892906/step, 12.6607 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44895500 1889.7579 10377.4346 6900.9405 76.4098 -67665.2712 -771.9719 0.0000 0.0000 21982.8861 -27209.8142 310.6513 -49192.7003 -27039.4983 310.1917 179.1582 188.9771 309996.3081 11.2194 11.1720 PRESSURE: 44896000 -433.614 404.597 -252.064 404.597 -263.154 47.7257 -252.064 47.7257 314.068 GPRESSURE: 44896000 -302.054 370.001 -268.628 332.546 -229.766 66.1322 -189.296 -100.963 231.166 PRESSAVG: 44896000 40.7942 -13.4612 -1.49585 -13.4612 77.2852 -8.40211 -1.49585 -8.40211 2.09549 GPRESSAVG: 44896000 40.0903 -14.0752 -1.32575 -13.1705 76.7962 -7.1 -3.45598 -8.7538 3.20471 TIMING: 44896000 CPU: 33457.1, 0.00887549/step Wall: 33457.1, 0.00887549/step, 12.5835 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44896000 1878.7538 10329.7038 6907.2298 78.4318 -67587.7547 -760.1723 0.0000 0.0000 21909.4834 -27244.3244 309.6140 -49153.8078 -27068.7807 309.8067 -127.5665 -100.2179 311235.5194 40.0583 40.0304 PRESSURE: 44896500 -322.802 -141.134 203.047 -141.134 -557.074 -131.897 203.047 -131.897 -564.3 GPRESSURE: 44896500 -282.366 -157.582 183.072 -78.5408 -535.838 -90.5119 77.1496 -93.2688 -569.419 PRESSAVG: 44896500 -46.5254 20.8134 -38.4889 20.8134 55.7898 22.5638 -38.4889 22.5638 -12.3298 GPRESSAVG: 44896500 -46.939 21.133 -38.6743 22.7611 56.4287 21.0745 -38.3239 24.539 -12.6245 TIMING: 44896500 CPU: 33461.5, 0.00884428/step Wall: 33461.5, 0.00884428/step, 12.538 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44896500 1949.6145 10445.2567 6922.4045 78.6980 -67435.0159 -914.9008 0.0000 0.0000 21848.9947 -27104.9483 308.7592 -48953.9430 -26945.0328 310.7824 -481.3920 -462.5410 310630.2715 -1.0218 -1.0449 LDB: ============= START OF LOAD BALANCING ============== 33463.5 LDB: ============== END OF LOAD BALANCING =============== 33463.5 LDB: =============== DONE WITH MIGRATION ================ 33463.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33463.8 LDB: Largest compute 280 load 0.039519 is 13.0% of average load 0.303085 LDB: Average compute 0.011417 is 3.8% of average load 0.303085 LDB: TIME 33463.8 LOAD: AVG 0.303085 MAX 0.332122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33463.8 LOAD: AVG 0.303085 MAX 0.332122 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33463.8 LOAD: AVG 0.303085 MAX 0.320897 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33463.8 LDB: =============== DONE WITH MIGRATION ================ 33463.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44897000 -731.8 -318.716 98.2405 -318.716 -950.054 -439.704 98.2405 -439.704 -315.442 GPRESSURE: 44897000 -833.389 -206.193 24.2868 -277.011 -806.576 -273.202 13.4681 -254.423 -220.394 PRESSAVG: 44897000 80.7526 65.7482 20.6959 65.7482 -23.5561 -9.66565 20.6959 -9.66565 27.4244 GPRESSAVG: 44897000 78.0839 66.1067 21.8716 64.4166 -24.9118 -8.05726 19.5364 -10.7982 27.2593 TIMING: 44897000 CPU: 33466, 0.00893134/step Wall: 33466, 0.00893134/step, 12.6602 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44897000 1905.7094 10420.4468 6886.5706 80.6246 -67536.9173 -741.1897 0.0000 0.0000 21891.1083 -27093.6474 309.3543 -48984.7556 -26927.3139 311.3629 -665.7652 -620.1196 312178.4080 28.2070 26.8104 PRESSURE: 44897500 243.932 432.168 -161.615 432.168 -19.4664 -239.176 -161.615 -239.176 400.949 GPRESSURE: 44897500 133.052 354.419 -150.429 406.323 250.057 -26.3777 91.1235 -278.602 325.202 PRESSAVG: 44897500 42.2727 48.7316 79.2422 48.7316 -94.2032 47.052 79.2422 47.052 4.33855 GPRESSAVG: 44897500 43.6937 47.9776 78.8956 48.8144 -94.7471 47.3857 79.3066 46.3873 5.32655 TIMING: 44897500 CPU: 33470.5, 0.00895375/step Wall: 33470.5, 0.00895375/step, 12.6907 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44897500 1867.9334 10315.7811 6881.8160 84.3966 -67880.9874 -502.5102 0.0000 0.0000 21842.0349 -27391.5355 308.6608 -49233.5705 -27224.7925 309.4200 208.4717 236.1038 310116.8347 -15.8640 -15.2423 PRESSURE: 44898000 -113.197 -178.954 321.66 -178.954 197.541 551.109 321.66 551.109 22.6171 GPRESSURE: 44898000 73.0823 -148.967 50.4192 6.73295 324.708 451.627 136.972 554.832 -154.13 PRESSAVG: 44898000 53.805 61.0207 48.7686 61.0207 -23.0391 39.9852 48.7686 39.9852 -8.13178 GPRESSAVG: 44898000 53.031 62.7239 48.5313 59.2706 -22.4003 38.8587 47.8879 41.8061 -8.99185 TIMING: 44898000 CPU: 33475, 0.00899646/step Wall: 33475, 0.00899646/step, 12.75 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44898000 1885.8511 10401.1958 6886.2877 81.8885 -67462.1188 -826.5177 0.0000 0.0000 21858.5238 -27174.8896 308.8938 -49033.4134 -27004.2247 309.3709 35.6537 81.2200 310214.5060 7.5447 7.2129 LDB: ============= START OF LOAD BALANCING ============== 33477.8 LDB: ============== END OF LOAD BALANCING =============== 33477.8 LDB: =============== DONE WITH MIGRATION ================ 33477.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33478.2 LDB: Largest compute 2478 load 0.035965 is 11.9% of average load 0.301515 LDB: Average compute 0.011385 is 3.8% of average load 0.301515 LDB: TIME 33478.2 LOAD: AVG 0.301515 MAX 0.322716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33478.2 LOAD: AVG 0.301515 MAX 0.322716 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33478.2 LOAD: AVG 0.301515 MAX 0.318434 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33478.2 LDB: =============== DONE WITH MIGRATION ================ 33478.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44898500 -58.3521 221.666 601.145 221.666 229.923 -94.6245 601.145 -94.6245 -235.955 GPRESSURE: 44898500 -36.0592 222.348 617.869 223.782 68.6804 -51.279 643.79 -41.7498 -28.0554 PRESSAVG: 44898500 31.2469 67.4199 -58.4331 67.4199 -32.5718 -19.7204 -58.4331 -19.7204 -23.6456 GPRESSAVG: 44898500 31.2585 67.0692 -58.4368 69.856 -33.4127 -18.9761 -60.3984 -21.0787 -24.205 TIMING: 44898500 CPU: 33479.4, 0.00896329/step Wall: 33479.4, 0.00896328/step, 12.7017 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44898500 1838.0501 10383.5807 6870.7684 73.3840 -67593.1971 -608.0750 0.0000 0.0000 21856.1000 -27179.3887 308.8596 -49035.4888 -27011.8200 310.8209 -21.4613 1.5219 311700.7134 -8.3235 -8.7864 PRESSURE: 44899000 -142.281 -330.129 23.6047 -330.129 -764.97 331.963 23.6047 331.963 -258.157 GPRESSURE: 44899000 -219.739 -426.301 122.618 -310.461 -687.013 454.224 -174.081 58.8913 -243.167 PRESSAVG: 44899000 0.277213 30.943 51.3178 30.943 -23.9847 -21.7144 51.3178 -21.7144 6.55869 GPRESSAVG: 44899000 -0.448404 30.8574 51.3327 31.297 -24.4648 -18.7637 50.8308 -22.0925 6.259 TIMING: 44899000 CPU: 33483.9, 0.00888142/step Wall: 33483.9, 0.00888143/step, 12.5845 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44899000 1834.2041 10474.4571 6853.7172 70.8329 -67560.8118 -777.1273 0.0000 0.0000 21871.3070 -27233.4207 309.0745 -49104.7277 -27054.3749 310.4958 -388.4694 -383.3066 310166.9779 -5.7163 -6.2181 PRESSURE: 44899500 206.049 -216.346 -7.95724 -216.346 482.551 -387.204 -7.95724 -387.204 -133.596 GPRESSURE: 44899500 167.128 -318.054 -58.4522 -313.771 445.745 -271.945 23.8003 -419.719 -28.8254 PRESSAVG: 44899500 93.7937 14.5641 -44.8534 14.5641 -87.2001 -4.88309 -44.8534 -4.88309 16.8079 GPRESSAVG: 44899500 94.4135 15.495 -45.9667 13.5697 -87.4158 -6.14474 -44.5655 -5.22526 16.2622 TIMING: 44899500 CPU: 33488.3, 0.00893206/step Wall: 33488.3, 0.00893206/step, 12.655 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44899500 1849.9246 10342.4051 6860.0567 86.8939 -67912.1766 -566.9109 0.0000 0.0000 21891.1371 -27448.6701 309.3547 -49339.8072 -27284.7110 309.6537 185.0014 194.6825 309211.5177 7.8005 7.7533 LDB: ============= START OF LOAD BALANCING ============== 33492.1 LDB: ============== END OF LOAD BALANCING =============== 33492.1 LDB: =============== DONE WITH MIGRATION ================ 33492.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33492.4 LDB: Largest compute 118 load 0.038380 is 12.7% of average load 0.301353 LDB: Average compute 0.011379 is 3.8% of average load 0.301353 LDB: TIME 33492.4 LOAD: AVG 0.301353 MAX 0.330091 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33492.4 LOAD: AVG 0.301353 MAX 0.330091 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33492.4 LOAD: AVG 0.301353 MAX 0.319278 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33492.4 LDB: =============== DONE WITH MIGRATION ================ 33492.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44900000 -152.005 106.807 251.922 106.807 283.331 -279.391 251.922 -279.391 -343.042 GPRESSURE: 44900000 -99.4005 112.867 415.013 182.562 439.951 -231.274 282.975 -204.318 -445.495 PRESSAVG: 44900000 84.7207 13.1762 -5.9904 13.1762 -51.6727 -79.8001 -5.9904 -79.8001 -51.1829 GPRESSAVG: 44900000 82.8972 13.7057 -5.44404 12.4016 -51.0791 -79.9003 -5.52095 -80.3813 -52.717 TIMING: 44900000 CPU: 33492.8, 0.0089197/step Wall: 33492.8, 0.0089197/step, 12.6362 hours remaining, 3756.468750 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: 44900000 1878.5522 10349.5003 6931.1623 86.4765 -67910.6650 -488.5434 0.0000 0.0000 21921.9295 -27231.5878 309.7899 -49153.5172 -27066.9710 308.8417 -70.5720 -34.9815 310665.6500 -6.0450 -6.9663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44900000 WRITING COORDINATES TO DCD FILE AT STEP 44900000 WRITING COORDINATES TO RESTART FILE AT STEP 44900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44900500 -678.477 341.971 -458.858 341.971 415.926 115.438 -458.858 115.438 -498.207 GPRESSURE: 44900500 -639.321 364.196 -387.986 360.537 348.069 283.595 -344.583 -0.070362 -420.35 PRESSAVG: 44900500 110.167 1.36368 -23.4396 1.36368 -80.5981 8.74255 -23.4396 8.74255 -25.6479 GPRESSAVG: 44900500 109.859 3.40996 -22.842 1.49857 -81.9138 8.33514 -23.3576 8.94101 -25.0319 TIMING: 44900500 CPU: 33497.3, 0.00900977/step Wall: 33497.3, 0.00900977/step, 12.7626 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44900500 1872.2046 10342.3319 6912.0853 75.2626 -67834.1314 -569.8914 0.0000 0.0000 21703.4289 -27498.7096 306.7021 -49202.1385 -27327.8234 308.8557 -253.5858 -237.2007 311098.9640 1.3069 0.9710 PRESSURE: 44901000 -79.9165 -190.189 -223.506 -190.189 -687.158 326.246 -223.506 326.246 -690.295 GPRESSURE: 44901000 -67.7031 -45.487 -196.732 -334.162 -580.333 103.613 -303.859 123.404 -724.62 PRESSAVG: 44901000 86.0209 -13.1936 -15.094 -13.1936 -49.292 21.3285 -15.094 21.3285 9.80585 GPRESSAVG: 44901000 86.9758 -11.7632 -15.1992 -13.2108 -49.6846 22.0018 -13.0594 19.7253 9.37467 TIMING: 44901000 CPU: 33501.8, 0.00900294/step Wall: 33501.8, 0.00900294/step, 12.7517 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44901000 1839.4591 10473.0150 6905.6332 84.2970 -67592.7926 -921.2947 0.0000 0.0000 21621.0310 -27590.6521 305.5377 -49211.6830 -27428.3609 309.3118 -485.7898 -457.5519 312143.2659 15.5116 15.5553 LDB: ============= START OF LOAD BALANCING ============== 33506.4 LDB: ============== END OF LOAD BALANCING =============== 33506.4 LDB: =============== DONE WITH MIGRATION ================ 33506.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33506.8 LDB: Largest compute 280 load 0.038519 is 12.8% of average load 0.300578 LDB: Average compute 0.011348 is 3.8% of average load 0.300578 LDB: TIME 33506.8 LOAD: AVG 0.300578 MAX 0.330143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33506.8 LOAD: AVG 0.300578 MAX 0.330143 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33506.8 LOAD: AVG 0.300578 MAX 0.318363 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33506.8 LDB: =============== DONE WITH MIGRATION ================ 33506.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44901500 49.8891 43.348 -37.0276 43.348 -185.594 33.6284 -37.0276 33.6284 -861.909 GPRESSURE: 44901500 101.383 -10.7971 61.5976 -9.05572 -255.556 -61.9842 53.3028 -32.4337 -766.784 PRESSAVG: 44901500 50.908 -43.5344 -33.9707 -43.5344 -48.7625 6.72915 -33.9707 6.72915 -4.01296 GPRESSAVG: 44901500 50.243 -45.4157 -32.5308 -43.447 -48.5353 8.27041 -33.5621 6.37443 -2.84536 TIMING: 44901500 CPU: 33506.3, 0.0089314/step Wall: 33506.3, 0.0089314/step, 12.6491 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44901500 1829.5436 10230.8800 6851.4736 86.8096 -67491.8358 -820.9670 0.0000 0.0000 21732.8057 -27581.2903 307.1173 -49314.0960 -27411.5742 308.0955 -332.5379 -306.9854 311519.9207 -0.6225 -0.3792 PRESSURE: 44902000 55.185 -396.513 3.08372 -396.513 447.981 226.281 3.08372 226.281 -55.4952 GPRESSURE: 44902000 58.7038 -355.061 -87.1041 -358.324 366.907 138.249 37.2125 210.247 80.0395 PRESSAVG: 44902000 0.750879 11.7103 18.1221 11.7103 -2.57782 61.1194 18.1221 61.1194 32.2541 GPRESSAVG: 44902000 2.3009 11.7241 17.3301 10.5958 -3.74552 61.7326 17.19 61.7293 31.2806 TIMING: 44902000 CPU: 33510.8, 0.0089906/step Wall: 33510.8, 0.0089906/step, 12.7317 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44902000 1808.4373 10238.7677 6879.0862 93.3841 -67640.6504 -577.9340 0.0000 0.0000 21762.9916 -27435.9175 307.5438 -49198.9091 -27264.4721 308.4598 149.2235 168.5502 310330.6116 10.1424 9.9453 PRESSURE: 44902500 46.849 -145.918 -125.184 -145.918 -339.071 15.0081 -125.184 15.0081 -253.686 GPRESSURE: 44902500 129.989 -143.935 -201.384 73.8517 -319.012 89.7097 -200.41 101.28 -292.93 PRESSAVG: 44902500 -37.8538 21.3764 4.17648 21.3764 24.5327 -31.4128 4.17648 -31.4128 2.13227 GPRESSAVG: 44902500 -38.0287 21.9131 4.72257 20.3881 23.1995 -30.2562 2.62389 -31.5482 1.61763 TIMING: 44902500 CPU: 33515.3, 0.00897933/step Wall: 33515.3, 0.00897933/step, 12.7145 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44902500 1880.9519 10255.3516 6891.1674 88.1403 -67856.1363 -608.1526 0.0000 0.0000 21923.3760 -27425.3018 309.8103 -49348.6777 -27252.8928 308.5998 -181.9695 -160.6511 310979.9768 -3.7296 -4.4038 LDB: ============= START OF LOAD BALANCING ============== 33520.8 LDB: ============== END OF LOAD BALANCING =============== 33520.8 LDB: =============== DONE WITH MIGRATION ================ 33520.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33521.2 LDB: Largest compute 280 load 0.041343 is 13.6% of average load 0.302969 LDB: Average compute 0.011399 is 3.8% of average load 0.302969 LDB: TIME 33521.2 LOAD: AVG 0.302969 MAX 0.32194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33521.2 LOAD: AVG 0.302969 MAX 0.32194 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33521.2 LOAD: AVG 0.302969 MAX 0.320428 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33521.2 LDB: =============== DONE WITH MIGRATION ================ 33521.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44903000 -769.146 -4.50429 -382.93 -4.50429 -157.359 -89.278 -382.93 -89.278 -381.384 GPRESSURE: 44903000 -817.092 38.9573 -264.976 -137.065 8.59205 -343.13 -388.353 -241.97 -433.344 PRESSAVG: 44903000 34.7027 -4.78075 31.4107 -4.78075 26.6702 -7.97601 31.4107 -7.97601 38.7452 GPRESSAVG: 44903000 34.8735 -5.18562 30.6292 -2.61995 26.9867 -8.79653 33.7161 -5.76329 39.1198 TIMING: 44903000 CPU: 33519.8, 0.00900975/step Wall: 33519.8, 0.00900975/step, 12.7563 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44903000 1849.8759 10357.4029 6827.7831 88.5334 -67809.4513 -749.5115 0.0000 0.0000 21986.9258 -27448.4419 310.7084 -49435.3677 -27277.4252 309.0822 -435.9632 -413.9482 310242.6626 33.3727 33.6600 PRESSURE: 44903500 480.83 -372.709 -367.723 -372.709 71.6112 -275.587 -367.723 -275.587 81.736 GPRESSURE: 44903500 387.411 -406.114 -332.793 -293.813 285.045 -311.879 -112.441 -290.716 18.2083 PRESSAVG: 44903500 14.5306 -4.47793 13.7228 -4.47793 -14.8785 1.3134 13.7228 1.3134 -28.411 GPRESSAVG: 44903500 16.0684 -3.84815 14.1405 -5.6689 -12.7575 2.28927 13.5655 0.376036 -30.0998 TIMING: 44903500 CPU: 33524.3, 0.00899077/step Wall: 33524.3, 0.00899077/step, 12.7282 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44903500 1882.0905 10341.5719 6818.0916 74.6939 -67792.6000 -743.4454 0.0000 0.0000 22004.6641 -27414.9333 310.9590 -49419.5975 -27247.0208 309.7770 211.3924 230.2214 308674.5482 -9.5863 -8.9296 PRESSURE: 44904000 -397.52 -81.5627 -399.924 -81.5627 -398.309 -262.974 -399.924 -262.974 -308.814 GPRESSURE: 44904000 -333.79 -198.246 -306.803 -138.431 -494.206 -176.579 -198.225 -277.303 -137.989 PRESSAVG: 44904000 -2.03725 -5.32705 8.48451 -5.32705 1.65602 41.4439 8.48451 41.4439 36.442 GPRESSAVG: 44904000 -2.92075 -5.87245 8.19767 -3.76837 1.32114 40.0153 8.5088 43.2525 36.8692 TIMING: 44904000 CPU: 33528.8, 0.0090136/step Wall: 33528.8, 0.0090136/step, 12.7592 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44904000 1855.8245 10289.5740 6833.8605 69.7556 -67360.6931 -831.9015 0.0000 0.0000 21922.2892 -27221.2908 309.7949 -49143.5800 -27048.7525 310.4823 -368.2143 -321.9950 310938.9623 12.0203 11.7565 PRESSURE: 44904500 250.796 168.772 96.0118 168.772 -307.518 -272.282 96.0118 -272.282 -729.167 GPRESSURE: 44904500 251.875 327.482 63.5066 191.519 -329.526 -345.569 134.84 -239.38 -606.954 PRESSAVG: 44904500 2.64108 -8.91333 24.9739 -8.91333 -63.5523 -76.8918 24.9739 -76.8918 -4.21115 GPRESSAVG: 44904500 0.166799 -7.8337 26.298 -9.28234 -62.6505 -75.2569 26.077 -78.4992 -4.69446 TIMING: 44904500 CPU: 33533.3, 0.00904693/step Wall: 33533.3, 0.00904693/step, 12.8052 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44904500 1860.7580 10335.1474 6830.3139 76.3234 -67427.5513 -658.4856 0.0000 0.0000 21733.7416 -27249.7526 307.1305 -48983.4942 -27078.7792 309.8783 -261.9630 -228.2019 311264.5048 -21.7075 -22.3927 LDB: ============= START OF LOAD BALANCING ============== 33535.2 LDB: ============== END OF LOAD BALANCING =============== 33535.2 LDB: =============== DONE WITH MIGRATION ================ 33535.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33535.6 LDB: Largest compute 280 load 0.039025 is 13.0% of average load 0.301172 LDB: Average compute 0.011366 is 3.8% of average load 0.301172 LDB: TIME 33535.6 LOAD: AVG 0.301172 MAX 0.326747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33535.6 LOAD: AVG 0.301172 MAX 0.326747 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33535.6 LOAD: AVG 0.301172 MAX 0.318506 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33535.6 LDB: =============== DONE WITH MIGRATION ================ 33535.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44905000 -466.771 -209.428 300.63 -209.428 198.51 99.2047 300.63 99.2047 -45.5808 GPRESSURE: 44905000 -424.924 -85.783 199.087 -18.4196 292.01 126.519 325.895 58.1305 -101.465 PRESSAVG: 44905000 -12.8952 -31.8257 44.3785 -31.8257 48.1543 -72.2583 44.3785 -72.2583 21.1899 GPRESSAVG: 44905000 -10.7714 -31.708 44.0439 -30.8307 47.8761 -72.206 45.4209 -73.1293 19.9727 TIMING: 44905000 CPU: 33537.8, 0.0090675/step Wall: 33537.8, 0.0090675/step, 12.833 hours remaining, 3756.468750 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: 44905000 1852.6527 10324.2505 6875.4547 91.3611 -67453.4479 -793.3839 0.0000 0.0000 22003.8000 -27099.3128 310.9468 -49103.1128 -26928.9727 309.9442 -104.6139 -78.1265 310293.0964 18.8163 19.0258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44905000 WRITING COORDINATES TO DCD FILE AT STEP 44905000 WRITING COORDINATES TO RESTART FILE AT STEP 44905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44905500 -605.963 -133.451 166.891 -133.451 -519.681 192.575 166.891 192.575 -1167.26 GPRESSURE: 44905500 -558.313 23.1868 178.945 -276.339 -485.286 378.401 147.862 101.336 -1179.18 PRESSAVG: 44905500 -8.4402 7.1815 29.6931 7.1815 82.4025 -4.91788 29.6931 -4.91788 39.174 GPRESSAVG: 44905500 -8.7847 6.74856 29.1576 4.94967 81.4317 -5.47243 28.8624 -2.90038 39.5202 TIMING: 44905500 CPU: 33542.3, 0.00897221/step Wall: 33542.3, 0.00897221/step, 12.6969 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44905500 1852.6505 10212.7872 6908.6297 87.4912 -67594.4982 -925.6619 0.0000 0.0000 21931.5278 -27527.0737 309.9255 -49458.6016 -27353.8131 310.4442 -764.3011 -740.9261 309869.5838 37.7121 37.3891 PRESSURE: 44906000 311.509 40.2662 -4.47768 40.2662 414.559 52.4173 -4.47768 52.4173 310.022 GPRESSURE: 44906000 393.778 -67.6596 5.77601 77.3089 328.358 44.5035 -83.4669 10.1766 356.359 PRESSAVG: 44906000 -54.0465 -44.3142 72.0073 -44.3142 -9.78027 60.9448 72.0073 60.9448 15.3479 GPRESSAVG: 44906000 -55.4973 -44.2319 73.1988 -45.0479 -9.97951 61.3369 71.1546 61.7454 15.5451 TIMING: 44906000 CPU: 33546.8, 0.00888563/step Wall: 33546.8, 0.00888563/step, 12.5732 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44906000 1871.2764 10272.6048 6860.4374 87.7676 -67928.7441 -403.7254 0.0000 0.0000 21834.0275 -27406.3558 308.5477 -49240.3832 -27241.3767 307.9060 345.3632 359.4984 311148.4570 -16.1597 -16.6439 LDB: ============= START OF LOAD BALANCING ============== 33549.6 LDB: ============== END OF LOAD BALANCING =============== 33549.6 LDB: =============== DONE WITH MIGRATION ================ 33549.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33549.9 LDB: Largest compute 280 load 0.039181 is 13.0% of average load 0.301752 LDB: Average compute 0.011390 is 3.8% of average load 0.301752 LDB: TIME 33549.9 LOAD: AVG 0.301752 MAX 0.329984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33549.9 LOAD: AVG 0.301752 MAX 0.329984 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33549.9 LOAD: AVG 0.301752 MAX 0.319843 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33549.9 LDB: =============== DONE WITH MIGRATION ================ 33549.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44906500 396.995 -349.917 520.692 -349.917 138.681 -464.006 520.692 -464.006 -762.04 GPRESSURE: 44906500 457.342 -125.492 504.728 -90.0909 -52.4859 -563.13 467.224 -535.881 -535.055 PRESSAVG: 44906500 2.59971 -81.4115 27.3329 -81.4115 11.784 -15.0279 27.3329 -15.0279 -12.0401 GPRESSAVG: 44906500 1.7691 -83.6446 28.7205 -81.8069 10.3471 -15.8015 28.6327 -15.452 -12.574 TIMING: 44906500 CPU: 33551.2, 0.00891293/step Wall: 33551.2, 0.00891293/step, 12.6106 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44906500 1903.7795 10326.3175 6885.3431 87.7500 -67758.1965 -659.9829 0.0000 0.0000 21773.4507 -27441.5386 307.6916 -49214.9893 -27278.8677 308.8495 -75.4549 -43.3994 311030.1855 0.7812 -0.1526 PRESSURE: 44907000 -221.442 -154.9 97.3524 -154.9 -326.093 -427.263 97.3524 -427.263 282.509 GPRESSURE: 44907000 -82.3115 -141.373 -30.1646 -118.614 -374.838 -419.494 195.396 -299.673 247.536 PRESSAVG: 44907000 -51.7561 -58.3097 22.8427 -58.3097 -12.931 -43.4074 22.8427 -43.4074 15.327 GPRESSAVG: 44907000 -51.9142 -57.7308 19.7173 -55.2571 -11.9327 -42.2674 25.9011 -44.3859 15.3832 TIMING: 44907000 CPU: 33555.7, 0.00892529/step Wall: 33555.7, 0.00892529/step, 12.6268 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44907000 1809.5168 10258.3484 6947.1227 85.3104 -67724.7838 -632.4824 0.0000 0.0000 22003.5496 -27253.4182 310.9433 -49256.9678 -27089.8747 309.9039 -88.3421 -69.8713 310447.2508 -16.4534 -16.1546 PRESSURE: 44907500 -805.876 278.055 138.162 278.055 -361.133 110.495 138.162 110.495 -247.756 GPRESSURE: 44907500 -700.46 208.031 108.277 199.545 -266.026 -117.201 133.195 297.474 -507.551 PRESSAVG: 44907500 -8.23925 -78.8004 -44.0087 -78.8004 79.4027 8.61443 -44.0087 8.61443 -43.7311 GPRESSAVG: 44907500 -10.6231 -80.5356 -42.8476 -79.7992 80.2605 8.80149 -45.3815 7.94512 -45.0215 TIMING: 44907500 CPU: 33560.1, 0.00891739/step Wall: 33560.1, 0.00891739/step, 12.6144 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44907500 1890.3861 10368.5998 6867.6321 81.4495 -67596.6707 -870.4481 0.0000 0.0000 21915.3826 -27343.6687 309.6973 -49259.0513 -27170.7639 310.1413 -471.5883 -491.3456 310209.0858 9.1441 8.2053 LDB: ============= START OF LOAD BALANCING ============== 33563.9 LDB: ============== END OF LOAD BALANCING =============== 33563.9 LDB: =============== DONE WITH MIGRATION ================ 33563.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33564.2 LDB: Largest compute 280 load 0.037799 is 12.5% of average load 0.302649 LDB: Average compute 0.011384 is 3.8% of average load 0.302649 LDB: TIME 33564.2 LOAD: AVG 0.302649 MAX 0.324158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33564.2 LOAD: AVG 0.302649 MAX 0.324158 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33564.2 LOAD: AVG 0.302649 MAX 0.320352 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33564.2 LDB: =============== DONE WITH MIGRATION ================ 33564.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44908000 -210.294 170.58 -182.302 170.58 -148.982 28.8667 -182.302 28.8667 -152.538 GPRESSURE: 44908000 -211.495 147.149 -242.786 57.0672 -167.877 52.5101 -135.951 294.468 -35.9527 PRESSAVG: 44908000 -33.0296 6.04521 7.2088 6.04521 53.3213 8.99342 7.2088 8.99342 4.28737 GPRESSAVG: 44908000 -31.7847 5.12671 7.27647 5.39555 52.266 6.7076 7.29504 9.42002 3.45865 TIMING: 44908000 CPU: 33564.6, 0.00893963/step Wall: 33564.6, 0.00893964/step, 12.6446 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44908000 1831.8526 10429.7172 6851.3365 80.6162 -67622.3394 -789.0615 0.0000 0.0000 22007.4353 -27210.4431 310.9982 -49217.8784 -27039.0947 310.3800 -170.6046 -138.4416 310450.6312 8.1930 7.9800 PRESSURE: 44908500 568.941 269.254 -181.248 269.254 301.346 -49.8065 -181.248 -49.8065 104.228 GPRESSURE: 44908500 464.198 370.386 -76.7418 85.4551 384.519 -69.68 -109.715 67.6923 130.803 PRESSAVG: 44908500 -70.1137 -34.2238 23.7844 -34.2238 68.7514 24.1776 23.7844 24.1776 28.7825 GPRESSAVG: 44908500 -70.5847 -35.0243 22.9584 -33.3957 70.0884 23.0037 24.0216 23.9428 26.963 TIMING: 44908500 CPU: 33569.1, 0.00892709/step Wall: 33569.1, 0.00892709/step, 12.6256 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44908500 1804.1838 10320.4988 6878.3660 85.2399 -67739.6626 -652.4327 0.0000 0.0000 21862.1625 -27441.6442 308.9453 -49303.8067 -27263.0777 310.5458 324.8385 326.5065 311000.7987 9.1401 8.8223 PRESSURE: 44909000 801.435 196.726 451.873 196.726 493.351 -274.526 451.873 -274.526 453.357 GPRESSURE: 44909000 601.208 92.7452 157.254 92.9101 619.611 -107.629 468.707 -172.821 586.893 PRESSAVG: 44909000 -82.9961 -0.110596 -14.4722 -0.110596 105.818 58.0635 -14.4722 58.0635 40.3119 GPRESSAVG: 44909000 -84.2749 0.281945 -14.3032 0.211196 104.433 60.6005 -13.5154 56.4517 40.4314 TIMING: 44909000 CPU: 33573.5, 0.00893636/step Wall: 33573.5, 0.00893636/step, 12.6375 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44909000 1825.7688 10334.7599 6831.8934 80.7320 -67912.3058 -480.0359 0.0000 0.0000 21974.3335 -27344.8542 310.5304 -49319.1877 -27178.1564 309.6172 582.7143 602.5710 310485.5721 21.0446 20.1965 LDB: ============= START OF LOAD BALANCING ============== 33578.1 LDB: ============== END OF LOAD BALANCING =============== 33578.1 LDB: =============== DONE WITH MIGRATION ================ 33578.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33578.5 LDB: Largest compute 280 load 0.040619 is 13.5% of average load 0.301421 LDB: Average compute 0.011395 is 3.8% of average load 0.301421 LDB: TIME 33578.5 LOAD: AVG 0.301421 MAX 0.318874 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33578.5 LOAD: AVG 0.301421 MAX 0.318874 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33578.5 LOAD: AVG 0.301421 MAX 0.318874 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33578.5 LDB: =============== DONE WITH MIGRATION ================ 33578.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44909500 316.326 639.077 -48.2879 639.077 -429.085 -186.087 -48.2879 -186.087 380.531 GPRESSURE: 44909500 315.958 681.617 -120.185 499.188 -342.656 -152.434 54.224 -343.579 318.773 PRESSAVG: 44909500 -9.93153 1.88196 64.0353 1.88196 19.8892 -5.4875 64.0353 -5.4875 19.6917 GPRESSAVG: 44909500 -8.58015 3.65544 63.6109 1.99279 18.86 -4.796 65.8709 -4.93637 18.9256 TIMING: 44909500 CPU: 33578, 0.00889901/step Wall: 33578, 0.00889902/step, 12.5835 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44909500 1926.8300 10222.4120 6946.2108 75.1174 -67785.8484 -609.3965 0.0000 0.0000 22046.3494 -27178.3252 311.5481 -49224.6746 -27001.3508 309.7252 89.2574 97.3585 310092.2956 9.8831 9.7351 PRESSURE: 44910000 -410.144 -119.637 42.8787 -119.637 -177.368 -141.929 42.8787 -141.929 202.338 GPRESSURE: 44910000 -254.124 175.301 193.75 -287.561 -178.702 -11.393 41.13 -243.807 87.7668 PRESSAVG: 44910000 -37.7346 24.6078 29.4843 24.6078 63.3702 45.3092 29.4843 45.3092 -16.8853 GPRESSAVG: 44910000 -40.8694 24.126 30.0161 24.0701 64.1808 43.6426 29.4449 43.7507 -15.9231 TIMING: 44910000 CPU: 33582.5, 0.00899338/step Wall: 33582.5, 0.00899338/step, 12.7156 hours remaining, 3756.468750 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: 44910000 1876.8297 10352.8019 6894.1015 83.2735 -67680.5172 -595.5311 0.0000 0.0000 21814.2821 -27254.7597 308.2686 -49069.0418 -27078.4266 310.2537 -128.3910 -115.0194 312170.2080 2.9168 2.4628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44910000 WRITING COORDINATES TO DCD FILE AT STEP 44910000 WRITING COORDINATES TO RESTART FILE AT STEP 44910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44910500 136.189 -33.1318 110.378 -33.1318 -40.3994 -94.9681 110.378 -94.9681 154.293 GPRESSURE: 44910500 72.4052 -234.245 222.521 109.087 127.281 31.0316 145.025 -115.459 167.371 PRESSAVG: 44910500 -56.8195 -5.91663 43.6786 -5.91663 72.6508 4.31962 43.6786 4.31962 24.284 GPRESSAVG: 44910500 -56.208 -5.5223 44.633 -6.33572 72.0003 3.50297 43.7667 4.9555 24.3615 TIMING: 44910500 CPU: 33586.9, 0.00891948/step Wall: 33586.9, 0.00891948/step, 12.6099 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44910500 1899.2907 10314.7501 6941.0605 82.1093 -67707.0608 -654.6150 0.0000 0.0000 22052.3218 -27072.1435 311.6325 -49124.4652 -26895.4459 310.6253 83.3609 122.3526 311404.4599 13.3718 13.3846 LDB: ============= START OF LOAD BALANCING ============== 33592.4 LDB: ============== END OF LOAD BALANCING =============== 33592.4 LDB: =============== DONE WITH MIGRATION ================ 33592.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33592.8 LDB: Largest compute 280 load 0.041129 is 13.7% of average load 0.300823 LDB: Average compute 0.011344 is 3.8% of average load 0.300823 LDB: TIME 33592.8 LOAD: AVG 0.300823 MAX 0.325256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33592.8 LOAD: AVG 0.300823 MAX 0.325256 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33592.8 LOAD: AVG 0.300823 MAX 0.31802 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33592.8 LDB: =============== DONE WITH MIGRATION ================ 33592.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44911000 -121.889 127.832 30.7381 127.832 -38.0998 -224.905 30.7381 -224.905 -510.171 GPRESSURE: 44911000 -207.881 37.3964 49.0767 84.2363 -53.397 -177.979 -133.458 11.9323 -447.791 PRESSAVG: 44911000 -53.8712 -1.26137 -19.6856 -1.26137 84.6835 36.4359 -19.6856 36.4359 35.3336 GPRESSAVG: 44911000 -52.891 -2.38708 -20.3211 -2.37029 86.5813 37.6574 -20.9924 36.3346 34.8547 TIMING: 44911000 CPU: 33591.4, 0.00893052/step Wall: 33591.4, 0.00893052/step, 12.6243 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44911000 1891.1056 10453.7679 6885.0204 80.8366 -67476.4110 -792.2793 0.0000 0.0000 21960.5047 -26997.4552 310.3350 -48957.9599 -26826.1827 311.6777 -223.3867 -236.3562 311511.7189 22.0487 22.8483 PRESSURE: 44911500 -776.086 -113.34 113.167 -113.34 -783.79 45.7528 113.167 45.7528 -474.624 GPRESSURE: 44911500 -830.057 -69.1068 276.6 38.6701 -680.991 -32.0683 -56.5228 35.0399 -470.057 PRESSAVG: 44911500 -137.726 -42.0444 89.2711 -42.0444 77.0329 49.0999 89.2711 49.0999 -18.3759 GPRESSAVG: 44911500 -137.747 -41.5938 89.4719 -42.9739 77.2757 48.292 87.8938 50.2999 -17.6187 TIMING: 44911500 CPU: 33595.9, 0.00894366/step Wall: 33595.9, 0.00894366/step, 12.6416 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44911500 1894.6941 10365.9962 6897.4149 90.8374 -67403.2014 -815.1653 0.0000 0.0000 22088.9754 -26880.4487 312.1505 -48969.4241 -26709.8749 311.6082 -678.1668 -660.3681 312066.1357 -26.3563 -26.0298 PRESSURE: 44912000 -400.068 -83.8488 -506.834 -83.8488 209.642 25.2594 -506.834 25.2594 68.2025 GPRESSURE: 44912000 -300.613 54.2869 -433.151 20.957 185.332 285.017 -401.099 176.319 82.3382 PRESSAVG: 44912000 6.71206 -25.0965 23.1664 -25.0965 -11.3797 39.1603 23.1664 39.1603 -17.271 GPRESSAVG: 44912000 6.70617 -24.8127 21.0802 -27.8852 -11.6139 41.2174 25.5328 38.3095 -15.7925 TIMING: 44912000 CPU: 33600.4, 0.00902872/step Wall: 33600.4, 0.00902872/step, 12.7606 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44912000 1906.8708 10485.1844 6866.2613 76.7620 -67810.9579 -585.7507 0.0000 0.0000 21941.4023 -27120.2278 310.0650 -49061.6301 -26938.4449 311.0626 -40.7409 -10.9812 310542.0153 -7.3129 -6.9001 PRESSURE: 44912500 -325.184 -329.366 -249.054 -329.366 1095.56 172.321 -249.054 172.321 538.432 GPRESSURE: 44912500 -53.9157 -370.044 -26.7241 -38.4936 1036.83 171.226 54.7203 50.3977 439.977 PRESSAVG: 44912500 -7.99017 -49.6713 28.2958 -49.6713 45.1893 32.216 28.2958 32.216 -13.3885 GPRESSAVG: 44912500 -8.51263 -49.1111 27.3821 -48.2771 45.7456 31.9595 28.1472 34.7298 -12.7904 TIMING: 44912500 CPU: 33604.9, 0.00900069/step Wall: 33604.9, 0.00900069/step, 12.7197 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44912500 1842.1693 10405.6412 6948.9836 88.8941 -67594.4944 -580.7855 0.0000 0.0000 21889.4513 -27000.1403 309.3309 -48889.5916 -26833.7496 310.6567 436.2696 474.2957 311402.7648 7.9369 8.1475 LDB: ============= START OF LOAD BALANCING ============== 33606.8 LDB: ============== END OF LOAD BALANCING =============== 33606.8 LDB: =============== DONE WITH MIGRATION ================ 33606.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33607.2 LDB: Largest compute 280 load 0.038713 is 12.8% of average load 0.301955 LDB: Average compute 0.011347 is 3.8% of average load 0.301955 LDB: TIME 33607.2 LOAD: AVG 0.301955 MAX 0.325189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33607.2 LOAD: AVG 0.301955 MAX 0.325189 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33607.2 LOAD: AVG 0.301955 MAX 0.319793 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33607.2 LDB: =============== DONE WITH MIGRATION ================ 33607.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44913000 -66.4952 -140.477 5.75607 -140.477 -76.13 16.6544 5.75607 16.6544 -282.297 GPRESSURE: 44913000 -114.305 28.4375 -2.12134 -324.686 -60.0275 70.5224 154.356 96.2659 -180.511 PRESSAVG: 44913000 33.3625 -19.0617 39.0084 -19.0617 -30.2605 -27.4944 39.0084 -27.4944 11.8161 GPRESSAVG: 44913000 31.5845 -21.8354 38.7821 -17.4532 -29.4993 -27.9299 37.4427 -29.1508 11.6379 TIMING: 44913000 CPU: 33609.4, 0.00899251/step Wall: 33609.4, 0.00899251/step, 12.7069 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44913000 1848.4389 10563.1332 6904.6198 77.1989 -67470.5950 -788.0299 0.0000 0.0000 21959.8123 -26905.4219 310.3252 -48865.2342 -26736.4363 311.5049 -141.6409 -118.2810 312025.2352 4.9727 4.5744 PRESSURE: 44913500 98.5393 23.8404 -7.71711 23.8404 -228.675 -60.3265 -7.71711 -60.3265 -397.635 GPRESSURE: 44913500 166.87 218.485 -46.6494 240.686 -145.794 -100.316 -56.0223 -161.681 -481.501 PRESSAVG: 44913500 -32.8869 -40.008 7.25484 -40.008 25.6268 46.5821 7.25484 46.5821 -6.17469 GPRESSAVG: 44913500 -34.2803 -38.3015 8.67186 -41.3327 24.2747 47.1416 6.53298 45.7381 -5.58553 TIMING: 44913500 CPU: 33613.9, 0.00896972/step Wall: 33613.9, 0.00896972/step, 12.6735 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44913500 1906.7473 10291.3048 6900.8334 84.4967 -67664.1230 -616.1871 0.0000 0.0000 21917.4450 -27179.4829 309.7265 -49096.9279 -27003.4005 310.1449 -175.9235 -153.4752 312557.2716 -4.4782 -5.1970 PRESSURE: 44914000 -165.171 -58.8438 234.371 -58.8438 -207.486 -346.647 234.371 -346.647 -152.044 GPRESSURE: 44914000 -125.609 186.07 310.115 -245.544 -242.089 -307.025 291.523 -345.659 -179.103 PRESSAVG: 44914000 -3.04047 -32.288 60.1914 -32.288 55.1627 26.8789 60.1914 26.8789 -5.42656 GPRESSAVG: 44914000 -1.98125 -33.5407 60.4037 -27.3364 55.8903 27.8803 59.6105 27.8656 -5.95642 TIMING: 44914000 CPU: 33618.3, 0.00893968/step Wall: 33618.3, 0.00893968/step, 12.6298 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44914000 1871.6033 10374.8060 6825.6569 71.2948 -67721.4611 -613.1838 0.0000 0.0000 22021.8625 -27169.4214 311.2021 -49191.2839 -27001.5710 311.0061 -174.9002 -182.2670 311496.8941 15.5652 15.9842 LDB: ============= START OF LOAD BALANCING ============== 33621.2 LDB: ============== END OF LOAD BALANCING =============== 33621.2 LDB: =============== DONE WITH MIGRATION ================ 33621.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33621.5 LDB: Largest compute 280 load 0.037125 is 12.4% of average load 0.300149 LDB: Average compute 0.011332 is 3.8% of average load 0.300149 LDB: TIME 33621.5 LOAD: AVG 0.300149 MAX 0.329833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33621.5 LOAD: AVG 0.300149 MAX 0.329833 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33621.5 LOAD: AVG 0.300149 MAX 0.317816 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33621.5 LDB: =============== DONE WITH MIGRATION ================ 33621.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44914500 -602.557 9.61404 -370.404 9.61404 -336.235 -6.93395 -370.404 -6.93395 337.794 GPRESSURE: 44914500 -548.192 -62.3053 -336.052 101.261 -300.279 132.401 -143.645 16.8737 350.738 PRESSAVG: 44914500 -82.7518 -71.8652 46.0126 -71.8652 11.018 -36.3958 46.0126 -36.3958 -15.2226 GPRESSAVG: 44914500 -83.359 -73.6327 44.2588 -72.7204 10.0713 -37.2005 47.9532 -36.0807 -16.2883 TIMING: 44914500 CPU: 33622.8, 0.00898762/step Wall: 33622.8, 0.00898762/step, 12.6963 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44914500 1859.4700 10252.1638 6862.0830 92.5240 -67911.8538 -502.2241 0.0000 0.0000 21972.5537 -27375.2833 310.5053 -49347.8370 -27200.3971 309.6412 -200.3331 -165.9109 311161.9505 -28.9855 -29.8587 PRESSURE: 44915000 -383.97 242.596 118.03 242.596 94.879 100.03 118.03 100.03 585.756 GPRESSURE: 44915000 -386.319 245.171 34.3853 238.012 182.469 56.5349 -100.255 161.508 710.756 PRESSAVG: 44915000 -17.4085 -44.273 9.7034 -44.273 32.0738 45.7805 9.7034 45.7805 29.8956 GPRESSAVG: 44915000 -16.3072 -44.7899 9.04562 -45.5576 33.7043 45.2246 6.47694 43.4987 28.7347 TIMING: 44915000 CPU: 33627.3, 0.00895276/step Wall: 33627.3, 0.00895276/step, 12.6458 hours remaining, 3756.468750 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: 44915000 1897.6540 10341.0627 6893.4980 86.9863 -67656.0681 -696.7885 0.0000 0.0000 22042.2547 -27091.4009 311.4902 -49133.6556 -26928.2241 310.7978 98.8883 168.9687 311223.6362 14.8536 15.3773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44915000 WRITING COORDINATES TO DCD FILE AT STEP 44915000 WRITING COORDINATES TO RESTART FILE AT STEP 44915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44915500 -359.535 188.958 -35.838 188.958 -238.947 137.953 -35.838 137.953 105.395 GPRESSURE: 44915500 -441.272 231.182 40.5522 138.322 -63.0981 114.722 -56.0495 -24.4549 141.645 PRESSAVG: 44915500 61.1224 57.265 23.521 57.265 -4.92898 -5.66795 23.521 -5.66795 -20.5728 GPRESSAVG: 44915500 63.4344 58.1329 22.8785 55.621 -3.36495 -6.05356 25.1502 -4.62265 -20.7642 TIMING: 44915500 CPU: 33631.8, 0.00895363/step Wall: 33631.8, 0.00895363/step, 12.6458 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44915500 1802.0846 10411.8326 6870.1004 90.9610 -67636.9323 -818.9885 0.0000 0.0000 21756.6608 -27524.2814 307.4544 -49280.9422 -27345.5112 309.7143 -164.3624 -120.9082 310830.2532 11.8735 13.1017 LDB: ============= START OF LOAD BALANCING ============== 33635.5 LDB: ============== END OF LOAD BALANCING =============== 33635.5 LDB: =============== DONE WITH MIGRATION ================ 33635.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33635.9 LDB: Largest compute 280 load 0.037655 is 12.5% of average load 0.300780 LDB: Average compute 0.011353 is 3.8% of average load 0.300780 LDB: TIME 33635.9 LOAD: AVG 0.30078 MAX 0.328533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33635.9 LOAD: AVG 0.30078 MAX 0.328533 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33635.9 LOAD: AVG 0.30078 MAX 0.31676 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33635.9 LDB: =============== DONE WITH MIGRATION ================ 33635.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44916000 -102.951 325.121 -419.075 325.121 573.137 247.95 -419.075 247.95 30.4116 GPRESSURE: 44916000 -112.299 37.5995 -514.237 203.208 562.643 321.682 -272.224 459.935 115.492 PRESSAVG: 44916000 1.27125 -21.3736 -26.2717 -21.3736 -8.59334 10.2462 -26.2717 10.2462 -14.9392 GPRESSAVG: 44916000 0.733412 -20.5266 -26.8195 -21.8894 -10.5836 11.1262 -27.8641 11.4941 -11.6785 TIMING: 44916000 CPU: 33636.2, 0.00891428/step Wall: 33636.2, 0.00891428/step, 12.5889 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44916000 1835.0768 10398.5858 6866.0801 88.6182 -67683.9497 -668.6607 0.0000 0.0000 22030.6783 -27133.5711 311.3266 -49164.2494 -26954.0360 309.9950 166.8660 188.6120 311602.9986 -7.4204 -7.1762 PRESSURE: 44916500 -318.967 -326.964 341.833 -326.964 294.14 136.791 341.833 136.791 -10.0029 GPRESSURE: 44916500 -131.484 -121.464 208.978 -345.735 197.349 251.554 169.778 231.099 -51.8649 PRESSAVG: 44916500 24.0352 -6.42704 7.58292 -6.42704 -123.07 -36.6786 7.58292 -36.6786 -25.3928 GPRESSAVG: 44916500 25.1551 -6.44969 6.10832 -4.30331 -122.79 -36.7927 8.98291 -39.2887 -25.4629 TIMING: 44916500 CPU: 33640.7, 0.00891342/step Wall: 33640.7, 0.00891342/step, 12.5865 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44916500 1888.9882 10333.2537 6837.1095 90.7716 -67800.0480 -655.5223 0.0000 0.0000 22065.3705 -27240.0768 311.8169 -49305.4472 -27074.5771 310.1162 -11.6099 4.6668 310749.0476 -41.4758 -41.0327 PRESSURE: 44917000 168.344 108.316 -179.719 108.316 95.7225 -283.752 -179.719 -283.752 381.14 GPRESSURE: 44917000 80.1722 -13.6831 -106.068 49.8592 269.171 -263.006 -187.046 -481.307 339.561 PRESSAVG: 44917000 -0.41053 48.4294 57.6533 48.4294 124.129 -25.8273 57.6533 -25.8273 -14.7447 GPRESSAVG: 44917000 -0.925533 48.951 58.4232 47.2119 124.847 -26.1104 54.9352 -26.7152 -14.1041 TIMING: 44917000 CPU: 33645.2, 0.00890679/step Wall: 33645.2, 0.00890679/step, 12.5759 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44917000 1873.0462 10307.1345 6879.9463 83.7581 -67669.5558 -735.6000 0.0000 0.0000 22090.8903 -27170.3804 312.1775 -49261.2707 -26991.3190 310.7871 215.0688 229.6345 310500.1160 36.3245 36.6057 LDB: ============= START OF LOAD BALANCING ============== 33649.8 LDB: ============== END OF LOAD BALANCING =============== 33649.8 LDB: =============== DONE WITH MIGRATION ================ 33649.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33650.2 LDB: Largest compute 280 load 0.038087 is 12.6% of average load 0.301422 LDB: Average compute 0.011362 is 3.8% of average load 0.301422 LDB: TIME 33650.2 LOAD: AVG 0.301422 MAX 0.324528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33650.2 LOAD: AVG 0.301422 MAX 0.324528 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33650.2 LOAD: AVG 0.301422 MAX 0.319139 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33650.2 LDB: =============== DONE WITH MIGRATION ================ 33650.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44917500 -149.122 52.4546 -99.3372 52.4546 414.026 -93.4147 -99.3372 -93.4147 -857.196 GPRESSURE: 44917500 -190.936 271.435 -76.7188 -72.2737 507.581 -94.5496 -190.784 -101.917 -822.787 PRESSAVG: 44917500 -63.2898 36.0973 10.3263 36.0973 46.0145 -0.610129 10.3263 -0.610129 -17.9499 GPRESSAVG: 44917500 -63.8979 33.529 9.41542 36.7863 45.2876 -1.57054 10.3189 -0.85998 -17.4995 TIMING: 44917500 CPU: 33649.7, 0.00900292/step Wall: 33649.7, 0.00900292/step, 12.7104 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44917500 1926.3558 10307.0027 6887.5119 79.6041 -67976.9768 -620.9296 0.0000 0.0000 22019.2679 -27378.1639 311.1654 -49397.4319 -27203.5300 309.7973 -197.4306 -168.7142 309969.1099 -11.7417 -12.0366 PRESSURE: 44918000 -262.051 187.888 202.011 187.888 41.4746 -224.012 202.011 -224.012 96.9866 GPRESSURE: 44918000 -126.566 267.479 122.629 241.223 -73.7342 -287.61 261.844 14.832 173.281 PRESSAVG: 44918000 0.721454 31.171 -3.70397 31.171 -36.0887 14.8219 -3.70397 14.8219 -13.6382 GPRESSAVG: 44918000 1.12117 31.7248 -5.50499 32.8078 -36.4484 17.0508 -2.45143 15.3412 -13.7628 TIMING: 44918000 CPU: 33654.1, 0.00893435/step Wall: 33654.1, 0.00893435/step, 12.6123 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44918000 1886.7512 10159.5901 6885.8741 87.8515 -68000.4970 -473.8802 0.0000 0.0000 21818.5373 -27635.7730 308.3288 -49454.3103 -27460.4867 309.2257 -41.1967 -9.0062 310859.0707 -16.3351 -16.3633 PRESSURE: 44918500 436.963 -314.709 208.517 -314.709 -133.261 114.248 208.517 114.248 229.053 GPRESSURE: 44918500 579.201 -382.857 -0.4736 -191.002 -120.288 111.226 61.7247 -6.5036 164.017 PRESSAVG: 44918500 43.1695 22.034 17.7091 22.034 5.01956 20.2876 17.7091 20.2876 32.6226 GPRESSAVG: 44918500 43.8112 20.847 17.1953 22.0121 4.63381 20.2827 15.6006 20.5647 31.9152 TIMING: 44918500 CPU: 33658.6, 0.00887944/step Wall: 33658.6, 0.00887944/step, 12.5336 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44918500 1866.0113 10358.9129 6908.4509 82.3492 -68122.6175 -487.7541 0.0000 0.0000 21893.5549 -27501.0925 309.3889 -49394.6474 -27330.4185 308.7537 177.5853 207.6431 309863.5451 26.9372 26.7867 LDB: ============= START OF LOAD BALANCING ============== 33664.1 LDB: ============== END OF LOAD BALANCING =============== 33664.1 LDB: =============== DONE WITH MIGRATION ================ 33664.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33664.4 LDB: Largest compute 116 load 0.037674 is 12.5% of average load 0.302550 LDB: Average compute 0.011437 is 3.8% of average load 0.302550 LDB: TIME 33664.4 LOAD: AVG 0.30255 MAX 0.330631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33664.4 LOAD: AVG 0.30255 MAX 0.330631 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33664.4 LOAD: AVG 0.30255 MAX 0.319638 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33664.4 LDB: =============== DONE WITH MIGRATION ================ 33664.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44919000 63.5503 -238.429 -200.236 -238.429 361.034 -64.8749 -200.236 -64.8749 -530.884 GPRESSURE: 44919000 99.0498 35.8302 -384.977 -188.385 183.206 -86.019 -301.482 -234.473 -364.561 PRESSAVG: 44919000 62.9775 37.9576 57.3411 37.9576 -14.4981 7.51124 57.3411 7.51124 4.60874 GPRESSAVG: 44919000 63.7175 39.0344 54.4592 35.9057 -13.367 6.25731 57.9185 6.88093 6.50879 TIMING: 44919000 CPU: 33663, 0.00894158/step Wall: 33663, 0.00894158/step, 12.62 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44919000 1942.5737 10293.7454 6868.5904 91.8479 -68008.9796 -608.4340 0.0000 0.0000 21849.3319 -27571.3243 308.7639 -49420.6562 -27407.1374 308.6551 -35.4333 -27.4350 309294.9582 17.6960 18.9531 PRESSURE: 44919500 29.445 43.4804 -84.1095 43.4804 744.408 -11.3916 -84.1095 -11.3916 275.252 GPRESSURE: 44919500 -35.9867 236.741 -247.436 -99.4573 823.957 -45.3962 -62.1556 -125.005 290.353 PRESSAVG: 44919500 -10.44 -19.4579 -47.2209 -19.4579 -37.7059 -9.50198 -47.2209 -9.50198 25.5146 GPRESSAVG: 44919500 -8.80834 -19.9543 -47.6328 -16.6546 -35.4638 -10.336 -46.929 -10.9144 24.5722 TIMING: 44919500 CPU: 33667.5, 0.00889206/step Wall: 33667.5, 0.00889207/step, 12.5489 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44919500 1841.4996 10397.1809 6848.5718 89.6581 -68076.6094 -455.3873 0.0000 0.0000 21587.8374 -27767.2488 305.0686 -49355.0862 -27600.2573 308.7080 349.7019 359.4410 310506.8969 -7.5437 -6.5667 PRESSURE: 44920000 158.06 -32.2029 257.601 -32.2029 -126.871 -50.2625 257.601 -50.2625 765.267 GPRESSURE: 44920000 203.853 -25.694 284.028 -36.1974 -75.0141 52.4482 115.711 -101.988 656.097 PRESSAVG: 44920000 -43.7994 -16.9701 8.00635 -16.9701 26.3013 -52.9037 8.00635 -52.9037 -30.3381 GPRESSAVG: 44920000 -43.2521 -15.8348 9.56074 -15.6336 26.2807 -52.1979 9.34354 -52.2718 -31.5108 TIMING: 44920000 CPU: 33672, 0.00893926/step Wall: 33672, 0.00893926/step, 12.6143 hours remaining, 3756.468750 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: 44920000 1830.1362 10426.5511 6846.3141 79.0888 -67952.3118 -431.8552 0.0000 0.0000 21962.2717 -27239.8051 310.3600 -49202.0768 -27070.9056 308.5961 265.4853 261.6451 311252.9277 -15.9454 -16.1607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44920000 WRITING COORDINATES TO DCD FILE AT STEP 44920000 WRITING COORDINATES TO RESTART FILE AT STEP 44920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44920500 -126.829 129.719 244.12 129.719 -120.058 -190.579 244.12 -190.579 107.324 GPRESSURE: 44920500 3.36791 16.037 273.614 110.547 -185.212 -226.933 247.615 75.1691 81.2134 PRESSAVG: 44920500 -42.7647 -30.2809 -47.238 -30.2809 58.8022 -0.436088 -47.238 -0.436088 30.012 GPRESSAVG: 44920500 -43.1054 -27.9744 -45.4383 -31.4433 58.5713 0.234461 -47.9352 -0.702377 30.8796 TIMING: 44920500 CPU: 33676.5, 0.00914779/step Wall: 33676.5, 0.00914779/step, 12.9073 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44920500 1904.1364 10467.6833 6902.1450 83.6693 -67737.9611 -706.2269 0.0000 0.0000 22111.6945 -26974.8594 312.4715 -49086.5539 -26803.8163 310.6111 -46.5208 -33.5436 310036.2312 15.3498 15.4485 LDB: ============= START OF LOAD BALANCING ============== 33678.5 LDB: ============== END OF LOAD BALANCING =============== 33678.5 LDB: =============== DONE WITH MIGRATION ================ 33678.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33678.8 LDB: Largest compute 89 load 0.037830 is 12.5% of average load 0.302077 LDB: Average compute 0.011397 is 3.8% of average load 0.302077 LDB: TIME 33678.8 LOAD: AVG 0.302077 MAX 0.325717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33678.8 LOAD: AVG 0.302077 MAX 0.325717 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33678.8 LOAD: AVG 0.302077 MAX 0.320026 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33678.8 LDB: =============== DONE WITH MIGRATION ================ 33678.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44921000 -255.075 171.903 1.70746 171.903 -695.528 25.7402 1.70746 25.7402 326.045 GPRESSURE: 44921000 -119.186 263.622 -108.929 142.518 -686.712 181.938 71.2417 -71.1659 259.346 PRESSAVG: 44921000 -23.4859 47.1242 -26.6655 47.1242 17.9227 23.2885 -26.6655 23.2885 -3.26268 GPRESSAVG: 44921000 -23.2414 48.6987 -26.8894 45.9577 20.2438 23.5129 -24.7059 23.2098 -5.74025 TIMING: 44921000 CPU: 33681, 0.00899444/step Wall: 33681, 0.00899444/step, 12.6897 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44921000 1825.1491 10496.4492 6898.5601 84.5359 -67821.4818 -616.2699 0.0000 0.0000 21785.7992 -27347.2583 307.8661 -49133.0575 -27182.1003 310.3546 -208.1858 -182.1836 310442.3915 -2.9420 -2.9126 PRESSURE: 44921500 131.561 410.077 13.6775 410.077 514.851 60.5033 13.6775 60.5033 1045.15 GPRESSURE: 44921500 254.282 341.039 30.4798 358.322 480.767 156.136 147.933 130.699 1021.48 PRESSAVG: 44921500 29.1121 -28.2385 -49.9481 -28.2385 -29.7885 34.8278 -49.9481 34.8278 47.3263 GPRESSAVG: 44921500 28.0461 -30.0551 -49.3371 -27.208 -27.8451 36.2872 -50.8485 33.9069 47.3327 TIMING: 44921500 CPU: 33685.5, 0.00897626/step Wall: 33685.5, 0.00897626/step, 12.6628 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44921500 1823.3542 10265.7048 6852.9147 80.2469 -68014.2065 -491.3894 0.0000 0.0000 21775.2796 -27708.0957 307.7175 -49483.3753 -27532.4332 308.5541 563.8525 585.5096 309156.7179 15.5500 15.8445 PRESSURE: 44922000 146.176 355.291 -67.4496 355.291 163.119 38.527 -67.4496 38.527 -118.523 GPRESSURE: 44922000 311.314 317.781 93.2694 335.675 -40.1203 49.0816 76.276 178.007 -46.4421 PRESSAVG: 44922000 49.5138 26.6718 63.369 26.6718 -10.8053 59.8259 63.369 59.8259 19.0247 GPRESSAVG: 44922000 49.8994 26.5993 62.756 26.1589 -11.2946 58.8626 63.4254 62.2493 17.6826 TIMING: 44922000 CPU: 33690, 0.00889331/step Wall: 33690, 0.00889331/step, 12.5445 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44922000 1878.8838 10191.1681 6833.8915 73.3744 -68291.3207 -400.5954 0.0000 0.0000 21775.6330 -27938.9653 307.7225 -49714.5983 -27770.8454 307.1761 63.5907 74.9173 309466.6626 19.2444 18.7625 LDB: ============= START OF LOAD BALANCING ============== 33692.8 LDB: ============== END OF LOAD BALANCING =============== 33692.8 LDB: =============== DONE WITH MIGRATION ================ 33692.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33693.2 LDB: Largest compute 2543 load 0.037839 is 12.5% of average load 0.303674 LDB: Average compute 0.011407 is 3.8% of average load 0.303674 LDB: TIME 33693.2 LOAD: AVG 0.303674 MAX 0.322964 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33693.2 LOAD: AVG 0.303674 MAX 0.322964 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33693.2 LOAD: AVG 0.303674 MAX 0.321051 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33693.2 LDB: =============== DONE WITH MIGRATION ================ 33693.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44922500 511.667 4.85472 161.985 4.85472 187.966 -206.337 161.985 -206.337 717.002 GPRESSURE: 44922500 448.386 144.461 369.46 -123.513 311.797 -159.501 155.456 -210.742 718.74 PRESSAVG: 44922500 29.4913 -4.05445 65.9915 -4.05445 -37.0138 59.0819 65.9915 59.0819 -7.32793 GPRESSAVG: 44922500 26.3245 -5.01839 66.4191 -4.47481 -37.0395 59.2253 68.9444 55.8124 -6.41645 TIMING: 44922500 CPU: 33694.4, 0.00892782/step Wall: 33694.4, 0.00892782/step, 12.5919 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44922500 1798.8348 10197.7144 6859.3437 72.8994 -67904.5984 -564.2422 0.0000 0.0000 21825.4960 -27714.5522 308.4271 -49540.0483 -27547.7743 307.2871 472.2113 492.9741 311443.5838 -4.9502 -5.7105 PRESSURE: 44923000 547.543 350.18 156.042 350.18 388.602 120.387 156.042 120.387 458.45 GPRESSURE: 44923000 652.302 440.13 157.637 235.267 231.601 -20.3469 404.191 196.639 599.617 PRESSAVG: 44923000 -11.0482 58.5305 -12.3469 58.5305 -37.2909 -7.7177 -12.3469 -7.7177 -18.8205 GPRESSAVG: 44923000 -12.3534 58.5785 -13.2716 57.0417 -37.2246 -8.06991 -14.1852 -7.67232 -18.3394 TIMING: 44923000 CPU: 33698.9, 0.00901714/step Wall: 33698.9, 0.00901714/step, 12.7167 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44923000 1826.6763 10285.8012 6866.9348 87.3142 -68081.5158 -382.9892 0.0000 0.0000 21813.4583 -27584.3202 308.2570 -49397.7785 -27398.4501 308.3508 464.8648 494.5065 311316.0949 -22.3865 -22.6392 PRESSURE: 44923500 -6.40032 93.6873 -346.752 93.6873 -38.4155 -180.704 -346.752 -180.704 133.332 GPRESSURE: 44923500 -30.0809 -17.9492 -172.326 64.6341 9.51432 -251.147 -62.163 -198.344 154.787 PRESSAVG: 44923500 11.8138 43.7826 -35.0628 43.7826 32.7557 29.276 -35.0628 29.276 5.84021 GPRESSAVG: 44923500 12.3133 40.5319 -37.1588 45.3827 34.7112 30.9743 -33.6802 28.5839 5.84355 TIMING: 44923500 CPU: 33703.4, 0.00893326/step Wall: 33703.4, 0.00893326/step, 12.5971 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44923500 1905.4866 10317.9065 6860.3226 81.9178 -67839.7548 -613.3583 0.0000 0.0000 21686.6881 -27600.7913 306.4655 -49287.4794 -27430.5264 308.4837 29.5053 44.7403 310272.3563 16.8032 17.6227 LDB: ============= START OF LOAD BALANCING ============== 33707.1 LDB: ============== END OF LOAD BALANCING =============== 33707.1 LDB: =============== DONE WITH MIGRATION ================ 33707.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33707.5 LDB: Largest compute 280 load 0.039457 is 13.1% of average load 0.302058 LDB: Average compute 0.011355 is 3.8% of average load 0.302058 LDB: TIME 33707.5 LOAD: AVG 0.302058 MAX 0.325626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33707.5 LOAD: AVG 0.302058 MAX 0.325626 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33707.5 LOAD: AVG 0.302058 MAX 0.320182 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33707.5 LDB: =============== DONE WITH MIGRATION ================ 33707.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44924000 -191.665 185.934 102.44 185.934 -41.7249 -130.377 102.44 -130.377 -131.834 GPRESSURE: 44924000 -136.117 218.757 182.726 307.839 5.50631 -179.078 87.3156 -352.236 -167.924 PRESSAVG: 44924000 22.761 19.3934 5.50385 19.3934 -17.8886 -77.8931 5.50385 -77.8931 -36.081 GPRESSAVG: 44924000 21.7895 20.7004 6.85948 19.8876 -16.8315 -80.2704 4.07252 -78.5377 -37.1239 TIMING: 44924000 CPU: 33707.9, 0.00896583/step Wall: 33707.9, 0.00896583/step, 12.6418 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44924000 1911.8657 10241.9145 6919.0762 84.7082 -67898.3885 -577.3934 0.0000 0.0000 21952.2612 -27365.9560 310.2185 -49318.2172 -27195.4574 309.2108 -121.7415 -99.5116 310796.9995 -10.4028 -10.7220 PRESSURE: 44924500 -246.397 48.9031 45.8427 48.9031 -729.434 -208.705 45.8427 -208.705 -672.441 GPRESSURE: 44924500 -308.814 42.2825 88.03 191.275 -639.102 -206.541 14.9666 -167.006 -584.926 PRESSAVG: 44924500 22.0879 35.5888 -15.4701 35.5888 25.4998 -16.3854 -15.4701 -16.3854 -35.139 GPRESSAVG: 44924500 23.2277 35.0627 -16.2965 38.3716 25.079 -16.6918 -17.2038 -14.5467 -35.4543 TIMING: 44924500 CPU: 33712.3, 0.00891675/step Wall: 33712.3, 0.00891675/step, 12.5714 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44924500 1882.3877 10406.1414 6844.5294 97.4493 -67857.1895 -575.3919 0.0000 0.0000 21842.8125 -27359.2612 308.6718 -49202.0737 -27202.1931 309.8380 -549.4241 -510.9475 312312.6122 4.1496 4.2841 PRESSURE: 44925000 -435.708 13.3056 -131.767 13.3056 -415.324 146.162 -131.767 146.162 -45.874 GPRESSURE: 44925000 -291.875 -124.27 -134.404 -13.1286 -530.041 194.467 -194.231 -14.3216 -14.0789 PRESSAVG: 44925000 -55.0729 35.0609 -48.2773 35.0609 22.0305 -30.3726 -48.2773 -30.3726 18.9777 GPRESSAVG: 44925000 -56.5887 35.2531 -49.8499 33.8431 22.9593 -28.2639 -48.779 -29.6662 18.7203 TIMING: 44925000 CPU: 33716.8, 0.00894553/step Wall: 33716.8, 0.00894553/step, 12.6107 hours remaining, 3756.468750 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: 44925000 1857.7812 10368.4418 6808.8927 75.6656 -67701.9118 -684.0351 0.0000 0.0000 21788.6032 -27486.5624 307.9058 -49275.1656 -27320.6748 308.9061 -298.9686 -278.6647 312241.3245 -4.6883 -4.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44925000 WRITING COORDINATES TO DCD FILE AT STEP 44925000 WRITING COORDINATES TO RESTART FILE AT STEP 44925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44925000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 33721.5 LDB: ============== END OF LOAD BALANCING =============== 33721.5 LDB: =============== DONE WITH MIGRATION ================ 33721.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33721.8 LDB: Largest compute 2492 load 0.035951 is 12.0% of average load 0.300205 LDB: Average compute 0.011340 is 3.8% of average load 0.300205 LDB: TIME 33721.8 LOAD: AVG 0.300205 MAX 0.322122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33721.8 LOAD: AVG 0.300205 MAX 0.322122 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33721.8 LOAD: AVG 0.300205 MAX 0.318131 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33721.8 LDB: =============== DONE WITH MIGRATION ================ 33721.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44925500 -472.488 392.051 58.8121 392.051 20.3147 111.818 58.8121 111.818 362.288 GPRESSURE: 44925500 -215.769 300.882 13.4316 397.222 -161.525 12.7474 149.713 24.329 434.894 PRESSAVG: 44925500 -27.3382 72.9276 -9.3408 72.9276 51.3503 67.9906 -9.3408 67.9906 -2.47417 GPRESSAVG: 44925500 -26.9407 72.4672 -9.65644 70.5337 49.6176 67.2426 -6.58553 66.8281 -4.78789 TIMING: 44925500 CPU: 33721.3, 0.00902778/step Wall: 33721.3, 0.00902778/step, 12.7254 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44925500 1857.4588 10327.0920 6832.2008 83.3594 -67789.6891 -558.8231 0.0000 0.0000 21672.1997 -27576.2016 306.2608 -49248.4012 -27411.6462 308.6620 -29.9619 19.2000 311457.5408 7.1793 5.9630 PRESSURE: 44926000 -474.323 48.5167 -202.492 48.5167 106.721 -101.429 -202.492 -101.429 167.034 GPRESSURE: 44926000 -240.323 77.9186 -321.135 -129.576 -21.0862 -44.1249 -210.213 -133.156 47.7734 PRESSAVG: 44926000 -63.6197 40.3644 -24.9121 40.3644 47.5281 -16.9119 -24.9121 -16.9119 10.5467 GPRESSAVG: 44926000 -64.3421 39.6306 -25.8834 39.3798 47.9227 -15.6791 -24.3667 -18.9702 9.50181 TIMING: 44926000 CPU: 33725.8, 0.00899335/step Wall: 33725.8, 0.00899335/step, 12.6756 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44926000 1889.5335 10294.5424 6806.8370 91.8561 -67984.4039 -637.4012 0.0000 0.0000 22003.0629 -27535.9733 310.9364 -49539.0362 -27363.3159 308.8360 -66.8560 -71.2119 309874.4601 -1.8483 -2.3059 PRESSURE: 44926500 -340.794 491.075 298.754 491.075 142.545 255.068 298.754 255.068 101.894 GPRESSURE: 44926500 -209.388 336.172 349.21 556.438 50.4768 177.982 213.677 388.675 126.203 PRESSAVG: 44926500 -12.3841 21.2643 -18.7848 21.2643 51.6977 25.7165 -18.7848 25.7165 -15.253 GPRESSAVG: 44926500 -12.321 21.7635 -18.1039 22.3045 53.0952 23.0429 -17.8279 24.5028 -16.4145 TIMING: 44926500 CPU: 33730.3, 0.00899234/step Wall: 33730.3, 0.00899234/step, 12.673 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44926500 1871.4876 10392.5622 6848.1442 88.6796 -67745.4907 -711.5387 0.0000 0.0000 21914.5379 -27341.6178 309.6854 -49256.1557 -27172.9191 309.3401 -32.1184 -10.9026 310950.2271 8.0202 8.1199 LDB: ============= START OF LOAD BALANCING ============== 33735.9 LDB: ============== END OF LOAD BALANCING =============== 33735.9 LDB: =============== DONE WITH MIGRATION ================ 33735.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33736.2 LDB: Largest compute 130 load 0.038064 is 12.7% of average load 0.300536 LDB: Average compute 0.011349 is 3.8% of average load 0.300536 LDB: TIME 33736.2 LOAD: AVG 0.300536 MAX 0.328236 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33736.2 LOAD: AVG 0.300536 MAX 0.328236 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33736.2 LOAD: AVG 0.300536 MAX 0.318228 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33736.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33736.2 PRESSURE: 44927000 -448.758 78.062 -239.204 78.062 714.375 -83.8161 -239.204 -83.8161 -173.272 GPRESSURE: 44927000 -169.346 234.406 -266.162 -44.5316 522.532 -10.3738 -216.609 -99.6696 -236.197 PRESSAVG: 44927000 -6.42315 92.7348 -1.08189 92.7348 29.3276 42.1618 -1.08189 42.1618 43.9771 GPRESSAVG: 44927000 -6.80147 92.5424 -1.75853 90.9502 29.332 43.4588 -2.58246 42.0598 44.7732 TIMING: 44927000 CPU: 33734.8, 0.00899801/step Wall: 33734.8, 0.00899801/step, 12.6797 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44927000 1926.1751 10297.6736 6828.1317 88.2903 -67820.3258 -541.2283 0.0000 0.0000 21969.1098 -27252.1737 310.4566 -49221.2835 -27085.0013 309.5420 30.7816 38.9965 311682.9509 22.2938 22.4346 PRESSURE: 44927500 499.038 29.5192 -54.2429 29.5192 627.875 -53.8429 -54.2429 -53.8429 -58.1433 GPRESSURE: 44927500 652.243 201.989 -16.8448 -224.14 535.07 -95.6611 -154.201 17.1579 -66.53 PRESSAVG: 44927500 67.3627 -16.2304 55.3348 -16.2304 -87.1588 52.3813 55.3348 52.3813 6.26019 GPRESSAVG: 44927500 66.6853 -14.7668 55.7052 -16.3795 -84.7605 50.4573 53.9784 52.8553 7.2388 TIMING: 44927500 CPU: 33739.3, 0.00891416/step Wall: 33739.3, 0.00891416/step, 12.5603 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44927500 1868.3381 10387.6926 6855.3861 87.3908 -67798.3155 -563.6959 0.0000 0.0000 21961.0234 -27202.1804 310.3423 -49163.2037 -27031.1836 310.2647 356.2566 373.5942 310149.9227 -4.5120 -3.6121 PRESSURE: 44928000 583.84 233.343 -33.421 233.343 -253.58 -352.45 -33.421 -352.45 350.481 GPRESSURE: 44928000 503.317 -28.4595 164.276 370.128 -192.331 -258.41 -236.056 -170.875 367.402 PRESSAVG: 44928000 107.519 68.6901 19.4697 68.6901 -71.4992 14.245 19.4697 14.245 22.4772 GPRESSAVG: 44928000 108.718 68.7835 20.1749 67.1213 -69.3529 14.2689 18.0638 14.3193 23.9186 TIMING: 44928000 CPU: 33743.7, 0.00889713/step Wall: 33743.7, 0.00889713/step, 12.5351 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44928000 1801.4886 10356.3843 6861.5667 84.8465 -67637.2936 -778.1761 0.0000 0.0000 21916.5306 -27394.6529 309.7136 -49311.1835 -27228.1035 310.5465 226.9135 226.1293 310318.6003 19.4990 21.0946 PRESSURE: 44928500 492.499 -258.423 483.453 -258.423 -351.83 128.599 483.453 128.599 -58.8002 GPRESSURE: 44928500 494.132 -231.141 368.099 -127.931 -404.713 176.265 508.181 143.48 40.5562 PRESSAVG: 44928500 19.5477 30.6578 55.8307 30.6578 -9.84425 50.3785 55.8307 50.3785 -14.7543 GPRESSAVG: 44928500 20.5025 30.004 55.3575 31.4484 -10.0586 47.7823 56.7558 51.5622 -14.2655 TIMING: 44928500 CPU: 33748.2, 0.00892936/step Wall: 33748.2, 0.00892936/step, 12.5792 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44928500 1872.9369 10305.8257 6866.5772 74.0935 -67714.8204 -665.4533 0.0000 0.0000 21947.3345 -27313.5058 310.1489 -49260.8403 -27129.8841 310.4603 27.2895 43.3249 311237.0999 -1.6836 -1.2738 LDB: ============= START OF LOAD BALANCING ============== 33750.1 LDB: ============== END OF LOAD BALANCING =============== 33750.1 LDB: =============== DONE WITH MIGRATION ================ 33750.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33750.5 LDB: Largest compute 130 load 0.037048 is 12.3% of average load 0.301639 LDB: Average compute 0.011348 is 3.8% of average load 0.301639 LDB: TIME 33750.5 LOAD: AVG 0.301639 MAX 0.322519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33750.5 LOAD: AVG 0.301639 MAX 0.322519 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33750.5 LOAD: AVG 0.301639 MAX 0.319541 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33750.5 LDB: =============== DONE WITH MIGRATION ================ 33750.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44929000 -447.009 79.2586 -26.3769 79.2586 449.455 -30.3576 -26.3769 -30.3576 83.8102 GPRESSURE: 44929000 -289.049 207.448 -170.476 32.966 413.023 -146.503 66.1534 35.5278 36.4244 PRESSAVG: 44929000 2.96051 4.51453 59.3629 4.51453 17.2502 40.8776 59.3629 40.8776 -37.8011 GPRESSAVG: 44929000 3.63297 2.55207 57.892 6.96905 18.025 42.2355 59.108 40.6778 -39.6384 TIMING: 44929000 CPU: 33752.7, 0.00895637/step Wall: 33752.7, 0.00895637/step, 12.616 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44929000 1896.2634 10281.4461 6876.6918 83.7298 -67800.4954 -660.1881 0.0000 0.0000 21878.2535 -27444.2988 309.1726 -49322.5524 -27273.0098 309.3751 28.7519 53.4659 309730.0898 -5.8635 -5.9935 PRESSURE: 44929500 456.383 162.798 43.5965 162.798 -163.432 -146.683 43.5965 -146.683 -434.458 GPRESSURE: 44929500 252.917 113.921 -70.9263 237.193 -126.906 -185.035 135.193 -197.461 -322.326 PRESSAVG: 44929500 -24.627 -36.5559 19.418 -36.5559 49.3759 4.86705 19.418 4.86705 -0.407379 GPRESSAVG: 44929500 -26.9484 -35.6697 19.6513 -37.1522 48.9648 4.42692 18.8173 5.04688 -0.95747 TIMING: 44929500 CPU: 33757.1, 0.00894987/step Wall: 33757.1, 0.00894987/step, 12.6056 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44929500 1856.2112 10409.0331 6902.6810 68.0018 -67820.0895 -722.4251 0.0000 0.0000 22009.2461 -27297.3412 311.0238 -49306.5873 -27114.1444 310.3270 -47.1687 -65.4384 310293.7895 8.1138 7.0196 PRESSURE: 44930000 301.34 16.3556 -509.644 16.3556 -275.448 -207.864 -509.644 -207.864 -302.264 GPRESSURE: 44930000 247.241 37.8897 -394.006 -27.9478 -137.433 -247.24 -616.135 56.9053 -304.792 PRESSAVG: 44930000 3.33389 30.3533 -2.64018 30.3533 -15.0148 -19.2104 -2.64018 -19.2104 0.645406 GPRESSAVG: 44930000 5.94629 29.5004 -2.23108 28.4587 -16.4959 -18.9249 -2.95771 -18.2859 0.68508 TIMING: 44930000 CPU: 33761.6, 0.00899194/step Wall: 33761.6, 0.00899194/step, 12.6637 hours remaining, 3756.468750 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: 44930000 1905.4240 10255.7626 6853.5019 88.2463 -67906.2025 -579.1096 0.0000 0.0000 22176.7583 -27205.6190 313.3910 -49382.3774 -27032.0176 309.3168 -92.1242 -64.9948 311175.9599 -3.6785 -3.2882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44930000 WRITING COORDINATES TO DCD FILE AT STEP 44930000 WRITING COORDINATES TO RESTART FILE AT STEP 44930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44930000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 33764.5 LDB: ============== END OF LOAD BALANCING =============== 33764.5 LDB: =============== DONE WITH MIGRATION ================ 33764.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33764.8 LDB: Largest compute 280 load 0.037935 is 12.6% of average load 0.301330 LDB: Average compute 0.011374 is 3.8% of average load 0.301330 LDB: TIME 33764.8 LOAD: AVG 0.30133 MAX 0.330338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33764.8 LOAD: AVG 0.30133 MAX 0.330338 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33764.9 LOAD: AVG 0.30133 MAX 0.319045 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33764.9 LDB: =============== DONE WITH MIGRATION ================ 33764.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44930500 -351.861 -9.92625 355.968 -9.92625 -388.642 -621.444 355.968 -621.444 276.287 GPRESSURE: 44930500 -396.123 -71.1998 471.412 -50.7414 -229.085 -616.644 464.98 -395.449 228.324 PRESSAVG: 44930500 -41.7528 56.1186 39.7279 56.1186 -48.892 16.9373 39.7279 16.9373 18.5091 GPRESSAVG: 44930500 -42.6948 56.0417 40.872 54.3574 -50.3208 16.017 40.5779 15.2338 19.3728 TIMING: 44930500 CPU: 33766.1, 0.00900333/step Wall: 33766.1, 0.00900333/step, 12.6784 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44930500 1847.3960 10340.0848 6865.5574 79.4865 -67836.5576 -772.8270 0.0000 0.0000 21818.9252 -27657.9347 308.3342 -49476.8599 -27492.5213 308.5423 -154.7387 -132.2943 310006.2008 -24.0452 -24.5476 PRESSURE: 44931000 -70.8997 74.0095 -115.188 74.0095 -206.988 199.236 -115.188 199.236 161.224 GPRESSURE: 44931000 60.5512 7.82967 -259.281 12.1494 -82.3929 -0.409759 -46.3046 236.555 -46.1849 PRESSAVG: 44931000 22.3013 -36.6913 6.79444 -36.6913 38.304 5.3082 6.79444 5.3082 -9.45136 GPRESSAVG: 44931000 22.4991 -36.4375 6.14887 -36.9604 39.5945 7.25916 4.49433 5.3607 -9.70881 TIMING: 44931000 CPU: 33770.6, 0.00895544/step Wall: 33770.6, 0.00895544/step, 12.6098 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44931000 1874.4565 10304.5428 6855.1057 77.6103 -67749.9128 -704.7051 0.0000 0.0000 21963.5298 -27379.3727 310.3777 -49342.9025 -27205.5925 309.5217 -38.8880 -22.6755 311041.9147 17.0513 17.4616 PRESSURE: 44931500 -283.84 -22.2563 136.989 -22.2563 79.2146 108.232 136.989 108.232 215.307 GPRESSURE: 44931500 -272.313 -92.346 3.47267 116.545 90.9026 323.879 127.105 126.875 279.783 PRESSAVG: 44931500 59.1257 23.8721 16.3763 23.8721 -34.1288 -5.39014 16.3763 -5.39014 33.4214 GPRESSAVG: 44931500 59.6504 20.8785 16.9638 25.1929 -35.1928 -3.93776 16.1986 -4.58292 35.6389 TIMING: 44931500 CPU: 33775.1, 0.00897386/step Wall: 33775.1, 0.00897386/step, 12.6345 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44931500 1871.2563 10392.7964 6901.4831 82.0459 -67750.2476 -696.9136 0.0000 0.0000 21902.8602 -27296.7194 309.5204 -49199.5796 -27130.5377 309.9435 3.5604 32.7909 311507.3707 19.4728 20.0322 LDB: ============= START OF LOAD BALANCING ============== 33778.8 LDB: ============== END OF LOAD BALANCING =============== 33778.8 LDB: =============== DONE WITH MIGRATION ================ 33778.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33779.2 LDB: Largest compute 2541 load 0.037496 is 12.5% of average load 0.300724 LDB: Average compute 0.011335 is 3.8% of average load 0.300724 LDB: TIME 33779.2 LOAD: AVG 0.300724 MAX 0.331519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33779.2 LOAD: AVG 0.300724 MAX 0.331519 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33779.2 LOAD: AVG 0.300724 MAX 0.317919 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33779.2 LDB: =============== DONE WITH MIGRATION ================ 33779.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44932000 -86.6726 26.5685 -86.2965 26.5685 84.9682 13.86 -86.2965 13.86 185.852 GPRESSURE: 44932000 100.488 57.9188 -67.4187 -83.5783 77.6301 -136.756 -54.9784 -3.48139 106.697 PRESSAVG: 44932000 32.2895 6.61586 -0.550738 6.61586 -55.4717 -88.8305 -0.550738 -88.8305 3.60264 GPRESSAVG: 44932000 31.3769 7.32589 -0.861706 4.31848 -53.6164 -88.8597 0.46272 -90.1816 1.35146 TIMING: 44932000 CPU: 33779.6, 0.00897168/step Wall: 33779.6, 0.00897168/step, 12.6301 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44932000 1876.1660 10298.0350 6876.6338 73.5586 -67755.0056 -603.6577 0.0000 0.0000 22220.2797 -27013.9903 314.0060 -49234.2700 -26842.9514 311.8672 61.3825 94.9382 311418.4928 -6.5265 -6.9627 PRESSURE: 44932500 235.624 -93.1305 262.675 -93.1305 -199.462 -32.7198 262.675 -32.7198 -351.651 GPRESSURE: 44932500 162.234 -89.2911 174.184 -218.681 -162.473 169.279 363.383 83.9387 -219.479 PRESSAVG: 44932500 72.9574 -45.0653 -36.3257 -45.0653 -18.3375 4.41319 -36.3257 4.41319 -4.28198 GPRESSAVG: 44932500 74.5438 -41.9714 -37.3784 -44.6174 -16.7143 3.88387 -39.4129 4.85482 -4.67047 TIMING: 44932500 CPU: 33784, 0.00887351/step Wall: 33784, 0.00887351/step, 12.4907 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44932500 1803.2664 10256.9236 6901.0685 76.1431 -67597.9474 -760.0227 0.0000 0.0000 21945.3650 -27375.2035 310.1210 -49320.5685 -27193.4991 310.3694 -105.1631 -73.2392 310641.8779 16.7793 17.7197 PRESSURE: 44933000 -226.532 -495.066 721.239 -495.066 679.211 88.657 721.239 88.657 -473.066 GPRESSURE: 44933000 -68.2079 -351.847 602.572 -465.84 595.844 79.799 539.563 67.685 -470.723 PRESSAVG: 44933000 -45.7646 -10.4884 57.5233 -10.4884 28.844 -80.8093 57.5233 -80.8093 -12.8066 GPRESSAVG: 44933000 -45.2942 -11.0215 57.6526 -12.5491 28.3515 -78.3891 57.1341 -78.897 -13.856 TIMING: 44933000 CPU: 33788.5, 0.00892797/step Wall: 33788.5, 0.00892797/step, 12.5661 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44933000 1862.5913 10381.6877 6872.6425 84.2823 -67858.4149 -491.8976 0.0000 0.0000 21842.4393 -27306.6693 308.6665 -49149.1086 -27138.0043 309.6761 -6.7956 18.9708 310265.1862 -9.9091 -10.2663 LDB: ============= START OF LOAD BALANCING ============== 33793.1 LDB: ============== END OF LOAD BALANCING =============== 33793.1 LDB: =============== DONE WITH MIGRATION ================ 33793.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33793.5 LDB: Largest compute 2566 load 0.037951 is 12.6% of average load 0.301229 LDB: Average compute 0.011356 is 3.8% of average load 0.301229 LDB: TIME 33793.5 LOAD: AVG 0.301229 MAX 0.333821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33793.5 LOAD: AVG 0.301229 MAX 0.333821 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33793.5 LOAD: AVG 0.301229 MAX 0.318883 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33793.5 LDB: =============== DONE WITH MIGRATION ================ 33793.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44933500 -580.361 -32.711 -15.6727 -32.711 -226.614 -43.3914 -15.6727 -43.3914 -186.722 GPRESSURE: 44933500 -446.798 42.8936 10.3242 31.0843 -260.664 -91.1378 -62.4061 -184.139 -209.091 PRESSAVG: 44933500 -51.602 -70.499 25.9552 -70.499 32.5962 -14.2767 25.9552 -14.2767 -12.6549 GPRESSAVG: 44933500 -52.3757 -71.1208 25.1673 -69.1977 30.1769 -15.3024 28.9415 -11.5956 -12.1099 TIMING: 44933500 CPU: 33793, 0.0090038/step Wall: 33793, 0.0090038/step, 12.6716 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44933500 1882.0335 10424.8057 6867.2017 71.4245 -67637.2659 -721.3119 0.0000 0.0000 21934.9624 -27178.1501 309.9740 -49113.1125 -27012.0172 310.6130 -331.2322 -305.5175 311913.6703 -10.5536 -11.4362 PRESSURE: 44934000 -633.12 -136.598 65.103 -136.598 -539.727 -37.986 65.103 -37.986 -515.129 GPRESSURE: 44934000 -639.182 -186.141 -158.801 -113.637 -554.662 -73.1595 -111.435 -72.2723 -457.715 PRESSAVG: 44934000 41.3026 46.7098 -98.0855 46.7098 28.2828 -42.4516 -98.0855 -42.4516 -21.8915 GPRESSAVG: 44934000 39.9713 46.025 -97.0827 46.7548 27.9875 -41.9762 -100.923 -43.3411 -21.3641 TIMING: 44934000 CPU: 33797.5, 0.00898824/step Wall: 33797.5, 0.00898825/step, 12.6485 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44934000 1867.2567 10309.7514 6868.8438 77.8804 -67473.1481 -811.7252 0.0000 0.0000 21814.2726 -27346.8685 308.2685 -49161.1411 -27169.4662 309.9898 -562.6586 -550.5195 312658.8727 15.8980 15.5315 PRESSURE: 44934500 -38.5207 196.41 -154.991 196.41 -540.248 378.316 -154.991 378.316 1174.54 GPRESSURE: 44934500 52.1633 126.151 -182.603 190.482 -199.097 336.988 -7.68644 514.88 775.307 PRESSAVG: 44934500 23.4528 22.8799 -22.8088 22.8799 -59.3332 24.8582 -22.8088 24.8582 19.4421 GPRESSAVG: 44934500 26.678 25.0049 -21.2419 21.9771 -60.7803 24.2558 -22.1092 25.4405 17.6204 TIMING: 44934500 CPU: 33802, 0.00896475/step Wall: 33802, 0.00896475/step, 12.6141 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44934500 1851.4852 10521.3228 6889.1798 86.2871 -67679.8035 -701.3492 0.0000 0.0000 21995.3641 -27037.5137 310.8276 -49032.8779 -26860.4732 310.7798 198.5907 209.4577 311368.8586 -5.4794 -5.4940 LDB: ============= START OF LOAD BALANCING ============== 33807.5 LDB: ============== END OF LOAD BALANCING =============== 33807.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33807.5 LDB: ============= START OF LOAD BALANCING ============== 33807.8 LDB: Largest compute 1618 load 0.038798 is 12.9% of average load 0.301716 LDB: Average compute 0.011366 is 3.8% of average load 0.301716 LDB: TIME 33807.8 LOAD: AVG 0.301716 MAX 0.321343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33807.8 LOAD: AVG 0.301716 MAX 0.321343 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33807.8 LOAD: AVG 0.301716 MAX 0.317272 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33807.8 LDB: =============== DONE WITH MIGRATION ================ 33807.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44935000 122.541 -184.782 -126.06 -184.782 -467.301 106.362 -126.06 106.362 48.8545 GPRESSURE: 44935000 127.859 -223.551 -203.661 -118.295 -367.223 -27.9091 -192.36 179.595 -13.0408 PRESSAVG: 44935000 -20.5647 21.6816 26.4904 21.6816 -10.271 9.66424 26.4904 9.66424 13.9892 GPRESSAVG: 44935000 -22.4757 20.6696 26.0668 19.758 -9.67164 9.10805 26.3019 12.4103 14.1507 TIMING: 44935000 CPU: 33806.4, 0.00896325/step Wall: 33806.4, 0.00896325/step, 12.6108 hours remaining, 3756.468750 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: 44935000 1847.7321 10263.0008 6906.9520 83.6802 -67562.6842 -776.0085 0.0000 0.0000 21971.7660 -27265.5615 310.4941 -49237.3276 -27093.7311 310.2986 -98.6353 -84.1348 311349.1338 -5.6155 -5.9989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44935000 WRITING COORDINATES TO DCD FILE AT STEP 44935000 WRITING COORDINATES TO RESTART FILE AT STEP 44935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44935500 108.415 -0.785279 -214.515 -0.785279 -26.7152 217.178 -214.515 217.178 -30.2852 GPRESSURE: 44935500 46.2491 134.548 -24.4028 35.8737 59.5732 142.703 -287.42 -80.9259 -31.4653 PRESSAVG: 44935500 8.23697 16.4259 23.3444 16.4259 -18.1694 -13.7711 23.3444 -13.7711 25.5446 GPRESSAVG: 44935500 7.48421 14.9078 24.3173 19.745 -19.0425 -12.5655 24.6038 -13.9842 26.2781 TIMING: 44935500 CPU: 33811, 0.00903452/step Wall: 33811, 0.00903452/step, 12.7098 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44935500 1880.1736 10259.9037 6821.0138 79.3764 -67498.8908 -699.4910 0.0000 0.0000 21877.8571 -27280.0572 309.1670 -49157.9143 -27110.6851 310.1150 17.1380 24.7857 310863.3654 5.2040 4.9066 PRESSURE: 44936000 -309.075 131.568 23.2867 131.568 -472.582 14.2737 23.2867 14.2737 -96.5634 GPRESSURE: 44936000 -99.2837 164.435 -44.8149 82.8589 -411.563 42.5467 65.9325 264.541 -362.395 PRESSAVG: 44936000 -64.1767 -25.6097 -44.5801 -25.6097 18.0486 -25.5191 -44.5801 -25.5191 -16.1309 GPRESSAVG: 44936000 -65.2328 -24.4859 -42.462 -26.8322 16.3445 -25.6835 -43.7243 -25.0434 -16.8932 TIMING: 44936000 CPU: 33815.4, 0.00893363/step Wall: 33815.4, 0.00893363/step, 12.5666 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44936000 1903.4363 10243.2393 6883.4243 80.2878 -67823.9692 -558.7335 0.0000 0.0000 22041.5647 -27230.7502 311.4805 -49272.3149 -27057.3008 309.7495 -292.7401 -291.0807 310093.4383 -20.7530 -21.9272 PRESSURE: 44936500 260.928 391.683 -15.949 391.683 -292.801 -104.251 -15.949 -104.251 24.9362 GPRESSURE: 44936500 298.82 257.134 -59.3701 399.557 -318.25 -15.321 -115.32 -149.85 25.2688 PRESSAVG: 44936500 -44.6359 31.8229 -22.091 31.8229 16.2495 -23.5891 -22.091 -23.5891 5.69037 GPRESSAVG: 44936500 -42.552 30.4786 -22.9333 28.6442 17.5831 -24.8576 -22.6218 -22.7038 5.13955 TIMING: 44936500 CPU: 33819.9, 0.00897032/step Wall: 33819.9, 0.00897031/step, 12.617 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44936500 1878.4434 10322.3452 6845.8062 80.3518 -67770.9699 -571.8337 0.0000 0.0000 21847.6421 -27368.2149 308.7401 -49215.8571 -27198.9719 309.6833 -2.3121 1.9463 310562.3353 -7.5653 -6.6098 LDB: ============= START OF LOAD BALANCING ============== 33821.9 LDB: ============== END OF LOAD BALANCING =============== 33821.9 LDB: =============== DONE WITH MIGRATION ================ 33821.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33822.2 LDB: Largest compute 104 load 0.037050 is 12.2% of average load 0.302745 LDB: Average compute 0.011395 is 3.8% of average load 0.302745 LDB: TIME 33822.2 LOAD: AVG 0.302745 MAX 0.335225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33822.2 LOAD: AVG 0.302745 MAX 0.335225 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33822.2 LOAD: AVG 0.302745 MAX 0.32017 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33822.2 LDB: =============== DONE WITH MIGRATION ================ 33822.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44937000 26.5845 -44.3197 29.1617 -44.3197 483.139 666.055 29.1617 666.055 -24.25 GPRESSURE: 44937000 138.576 60.3889 116.236 123.621 453.999 662.974 212.655 688.491 -65.2129 PRESSAVG: 44937000 34.0332 28.8287 58.0388 28.8287 -0.892097 -26.2421 58.0388 -26.2421 -15.5351 GPRESSAVG: 44937000 34.2781 28.603 57.3186 27.5273 -2.07597 -24.5415 59.3646 -26.1347 -15.3199 TIMING: 44937000 CPU: 33824.4, 0.00900412/step Wall: 33824.4, 0.00900412/step, 12.6633 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44937000 1855.0762 10334.1423 6874.1989 87.6420 -67861.7066 -517.0523 0.0000 0.0000 21925.2769 -27302.4225 309.8372 -49227.6994 -27135.6560 309.2836 161.8245 175.7872 310917.8875 5.8687 5.6274 PRESSURE: 44937500 -290.524 -189.814 157.158 -189.814 -757.671 -368.589 157.158 -368.589 -746.315 GPRESSURE: 44937500 -287.184 -68.5482 311.05 -202.44 -622.45 -340.767 114.334 -256.262 -820.52 PRESSAVG: 44937500 -22.1037 35.9692 27.3033 35.9692 -6.08122 -5.68235 27.3033 -5.68235 -30.5169 GPRESSAVG: 44937500 -22.2327 35.0026 29.1765 37.2892 -7.00058 -5.75914 25.1927 -0.745059 -29.7416 TIMING: 44937500 CPU: 33828.9, 0.00889958/step Wall: 33828.9, 0.00889958/step, 12.515 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44937500 1884.4526 10331.9501 6830.4691 86.4119 -67961.5434 -528.0240 0.0000 0.0000 22025.1339 -27331.1499 311.2483 -49356.2838 -27163.5238 310.1727 -598.1701 -576.7181 310648.0870 -19.5673 -19.6583 PRESSURE: 44938000 375.276 49.5101 -23.52 49.5101 -177.543 384.55 -23.52 384.55 241.357 GPRESSURE: 44938000 304.369 -17.6029 77.6058 186.273 -140.255 128.581 -55.8878 283.784 287.776 PRESSAVG: 44938000 -30.3122 65.408 -57.9959 65.408 26.3731 -2.34103 -57.9959 -2.34103 28.436 GPRESSAVG: 44938000 -31.2157 64.9427 -60.2225 67.5941 25.7932 -3.08336 -57.0543 -4.94977 29.9084 TIMING: 44938000 CPU: 33833.4, 0.00898675/step Wall: 33833.4, 0.00898675/step, 12.6364 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44938000 1873.8921 10401.3536 6842.2577 93.9018 -67748.0376 -626.6778 0.0000 0.0000 21865.8281 -27297.4822 308.9971 -49163.3103 -27126.4654 310.6393 146.3634 150.6299 309702.7307 8.1657 8.1619 LDB: ============= START OF LOAD BALANCING ============== 33836.2 LDB: ============== END OF LOAD BALANCING =============== 33836.2 LDB: =============== DONE WITH MIGRATION ================ 33836.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33836.6 LDB: Largest compute 280 load 0.038551 is 12.8% of average load 0.300966 LDB: Average compute 0.011365 is 3.8% of average load 0.300966 LDB: TIME 33836.6 LOAD: AVG 0.300966 MAX 0.323627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33836.6 LOAD: AVG 0.300966 MAX 0.323627 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33836.6 LOAD: AVG 0.300966 MAX 0.318997 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33836.6 LDB: =============== DONE WITH MIGRATION ================ 33836.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44938500 -69.3694 -124.201 -203.065 -124.201 -256.805 217.527 -203.065 217.527 -240.412 GPRESSURE: 44938500 -110.749 24.4671 -326.574 -194.892 -149.174 211.745 -74.5812 108.873 -255.9 PRESSAVG: 44938500 -19.9423 -8.99625 -48.5485 -8.99625 -39.156 30.9954 -48.5485 30.9954 2.58598 GPRESSAVG: 44938500 -19.4459 -8.18781 -47.478 -11.1103 -36.9426 29.6069 -50.394 32.7668 1.68537 TIMING: 44938500 CPU: 33837.9, 0.0090208/step Wall: 33837.9, 0.0090208/step, 12.683 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44938500 1893.2450 10384.7961 6946.9367 96.9885 -67642.5401 -718.6505 0.0000 0.0000 22096.4423 -26942.7819 312.2560 -49039.2243 -26766.6387 311.3071 -188.8620 -171.9409 310162.8919 -18.8374 -18.2344 PRESSURE: 44939000 -628.035 -61.0198 37.6931 -61.0198 -294.544 347.634 37.6931 347.634 157.718 GPRESSURE: 44939000 -500.192 27.2018 46.5588 -48.0601 -214.142 198.086 -189.707 395.791 14.5876 PRESSAVG: 44939000 -17.8647 18.8983 -21.1591 18.8983 32.031 30.5432 -21.1591 30.5432 -15.4163 GPRESSAVG: 44939000 -17.1067 17.9481 -19.1421 19.6423 31.6625 29.9563 -23.7268 32.351 -14.9546 TIMING: 44939000 CPU: 33842.3, 0.00889843/step Wall: 33842.3, 0.00889843/step, 12.5097 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44939000 1883.3918 10216.0297 6772.6541 85.2766 -67397.2642 -761.7129 0.0000 0.0000 21821.9658 -27379.6591 308.3772 -49201.6249 -27215.1905 309.6945 -254.9538 -233.2488 311745.3625 -0.4166 -0.1329 PRESSURE: 44939500 -268.906 -239.937 -152.203 -239.937 -509.564 -62.1334 -152.203 -62.1334 -35.8295 GPRESSURE: 44939500 -262.931 -272.571 -15.238 -271.435 -465.253 -121.639 -103.397 -337.441 -11.8586 PRESSAVG: 44939500 -46.3787 -25.7731 -14.4448 -25.7731 -6.75613 7.46725 -14.4448 7.46725 -5.83739 GPRESSAVG: 44939500 -45.2858 -26.5902 -15.2404 -27.7288 -7.26143 8.45944 -11.0038 7.75098 -4.75328 TIMING: 44939500 CPU: 33846.8, 0.00895435/step Wall: 33846.8, 0.00895435/step, 12.5871 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44939500 1936.7447 10456.4919 6831.5006 82.4567 -67799.4790 -647.0255 0.0000 0.0000 22046.4765 -27092.8341 311.5499 -49139.3106 -26924.2761 310.4280 -271.4330 -246.6808 309638.8901 -19.6574 -19.1002 LDB: ============= START OF LOAD BALANCING ============== 33850.5 LDB: ============== END OF LOAD BALANCING =============== 33850.5 LDB: =============== DONE WITH MIGRATION ================ 33850.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33850.9 LDB: Largest compute 111 load 0.037428 is 12.4% of average load 0.301082 LDB: Average compute 0.011404 is 3.8% of average load 0.301082 LDB: TIME 33850.9 LOAD: AVG 0.301082 MAX 0.332245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33850.9 LOAD: AVG 0.301082 MAX 0.332245 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33850.9 LOAD: AVG 0.301082 MAX 0.318828 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33850.9 LDB: =============== DONE WITH MIGRATION ================ 33850.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 44940000 WRITING COORDINATES TO RESTART FILE AT STEP 44940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 44940000 -92.349 126.929 208.774 126.929 241.423 414.591 208.774 414.591 -448.331 GPRESSURE: 44940000 -46.3333 177.136 63.5813 93.7878 186.742 329.862 132.668 556.291 -340.523 PRESSAVG: 44940000 26.2866 -17.1202 12.6755 -17.1202 -28.3516 40.5201 12.6755 40.5201 -19.862 GPRESSAVG: 44940000 26.2096 -18.0698 13.5105 -18.3723 -27.7333 40.57 11.1448 39.8929 -21.9746 TIMING: 44940000 CPU: 33851.3, 0.00899353/step Wall: 33851.3, 0.00899353/step, 12.6409 hours remaining, 3756.468750 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: 44940000 1943.2573 10388.4713 6808.9358 77.4204 -67873.4087 -748.2496 0.0000 0.0000 21977.4805 -27426.0930 310.5749 -49403.5735 -27253.8665 310.7973 -99.7522 -66.7047 309894.2993 -7.3090 -7.8328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44940000 WRITING VELOCITIES TO RESTART FILE AT STEP 44940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44940500 91.999 -49.5576 18.7413 -49.5576 321.201 276.735 18.7413 276.735 149.607 GPRESSURE: 44940500 -37.8341 24.6048 7.35176 -80.0904 442.689 257.272 10.6375 348.24 168.289 PRESSAVG: 44940500 26.3643 -39.6914 51.4331 -39.6914 21.8932 -17.1668 51.4331 -17.1668 -2.08623 GPRESSAVG: 44940500 26.3034 -39.1223 52.6758 -37.777 21.3434 -17.1445 51.0244 -18.3779 -0.69242 TIMING: 44940500 CPU: 33855.8, 0.00896883/step Wall: 33855.8, 0.00896883/step, 12.6049 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44940500 1892.7271 10283.8512 6820.8127 74.2168 -67617.8865 -649.7928 0.0000 0.0000 21934.2370 -27261.8344 309.9638 -49196.0714 -27082.8519 309.9322 187.6025 191.0478 311376.5131 15.3904 15.6515 PRESSURE: 44941000 -285.453 168.519 263.632 168.519 102.678 -88.5982 263.632 -88.5982 636.915 GPRESSURE: 44941000 -194.615 220.953 318.043 215.057 118.423 -30.0091 510.725 -46.1343 540.22 PRESSAVG: 44941000 -3.34382 49.3502 -18.8133 49.3502 23.8058 16.8045 -18.8133 16.8045 45.1135 GPRESSAVG: 44941000 -3.35937 47.2583 -18.4474 48.9161 22.3781 15.9872 -18.7292 17.5365 43.8998 TIMING: 44941000 CPU: 33860.2, 0.00893827/step Wall: 33860.2, 0.00893827/step, 12.5607 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44941000 1810.6811 10352.1242 6843.9624 87.5903 -67729.6846 -549.0499 0.0000 0.0000 21975.2638 -27209.1126 310.5435 -49184.3765 -27038.0200 310.0119 151.3801 154.6760 310572.0972 21.8585 20.9728 LDB: ============= START OF LOAD BALANCING ============== 33864.9 LDB: ============== END OF LOAD BALANCING =============== 33864.9 LDB: =============== DONE WITH MIGRATION ================ 33864.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33865.2 LDB: Largest compute 280 load 0.041240 is 13.7% of average load 0.301841 LDB: Average compute 0.011391 is 3.8% of average load 0.301841 LDB: TIME 33865.3 LOAD: AVG 0.301841 MAX 0.324861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33865.3 LOAD: AVG 0.301841 MAX 0.324861 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33865.3 LOAD: AVG 0.301841 MAX 0.31985 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33865.3 LDB: =============== DONE WITH MIGRATION ================ 33865.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44941500 48.7252 116.768 -159.545 116.768 302.479 -59.2054 -159.545 -59.2054 -114.673 GPRESSURE: 44941500 145.249 -167.277 -212.759 108.624 359.736 41.8054 -14.8586 -167.45 -104.581 PRESSAVG: 44941500 3.08576 -14.9856 -12.1398 -14.9856 -70.1958 26.8969 -12.1398 26.8969 10.5597 GPRESSAVG: 44941500 3.7031 -13.4682 -13.5384 -15.3797 -70.8978 29.5782 -12.8663 24.6096 10.8528 TIMING: 44941500 CPU: 33864.8, 0.00901791/step Wall: 33864.8, 0.00901791/step, 12.6714 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44941500 1846.3190 10299.7817 6834.2605 78.9411 -67825.5797 -511.9403 0.0000 0.0000 22059.7228 -27218.4949 311.7371 -49278.2178 -27050.2020 310.4482 78.8437 133.4682 311010.6297 -18.8501 -18.7807 PRESSURE: 44942000 162.679 146.68 -120.664 146.68 -142.935 362.304 -120.664 362.304 -397.639 GPRESSURE: 44942000 144.892 132.371 -75.8271 270.914 -157.08 457.858 -235.437 296.341 -282.906 PRESSAVG: 44942000 11.7052 1.47732 -87.6111 1.47732 27.3749 27.3165 -87.6111 27.3165 -3.14896 GPRESSAVG: 44942000 12.0994 0.616435 -85.7146 1.61051 26.7805 24.3562 -87.5178 28.0206 -2.57387 TIMING: 44942000 CPU: 33869.3, 0.00905066/step Wall: 33869.3, 0.00905066/step, 12.7162 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44942000 1878.4230 10349.4818 6798.2207 86.5030 -67588.7678 -670.3084 0.0000 0.0000 22058.2549 -27088.1928 311.7163 -49146.4477 -26916.4644 311.3019 -125.9648 -98.3647 310637.9674 11.9771 12.1020 PRESSURE: 44942500 321.771 162.511 750.773 162.511 369.999 198.661 750.773 198.661 182.08 GPRESSURE: 44942500 466.479 239.371 700.45 -18.1651 295.269 204.549 726.212 60.5798 249.3 PRESSAVG: 44942500 1.15973 43.6644 -67.6509 43.6644 3.8684 9.01665 -67.6509 9.01665 -19.338 GPRESSAVG: 44942500 1.60492 42.895 -68.9818 42.9572 3.88282 10.506 -65.6162 9.41488 -21.0477 TIMING: 44942500 CPU: 33873.8, 0.00907303/step Wall: 33873.8, 0.00907303/step, 12.7463 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44942500 1819.7887 10302.9224 6838.7922 94.5113 -67589.3281 -687.6902 0.0000 0.0000 21843.2683 -27377.7354 308.6783 -49221.0036 -27202.3092 310.1281 291.2831 337.0162 309198.1865 -4.7700 -5.1867 LDB: ============= START OF LOAD BALANCING ============== 33879.4 LDB: ============== END OF LOAD BALANCING =============== 33879.4 LDB: =============== DONE WITH MIGRATION ================ 33879.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33879.8 LDB: Largest compute 280 load 0.038918 is 12.9% of average load 0.301186 LDB: Average compute 0.011365 is 3.8% of average load 0.301186 LDB: TIME 33879.8 LOAD: AVG 0.301186 MAX 0.335675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33879.8 LOAD: AVG 0.301186 MAX 0.335675 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33879.8 LOAD: AVG 0.301186 MAX 0.318499 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33879.8 LDB: =============== DONE WITH MIGRATION ================ 33879.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44943000 110.194 196.518 -271.071 196.518 52.9778 -31.2904 -271.071 -31.2904 -323.984 GPRESSURE: 44943000 314.319 -61.4314 -367.812 38.5986 -28.8703 -21.5067 -177.256 81.7252 -435.362 PRESSAVG: 44943000 -11.0386 -11.7739 -34.4202 -11.7739 -1.71898 16.7185 -34.4202 16.7185 11.6199 GPRESSAVG: 44943000 -11.3108 -11.8322 -34.0683 -13.1673 -2.32102 16.0813 -34.9218 14.6623 9.79665 TIMING: 44943000 CPU: 33878.4, 0.00909986/step Wall: 33878.4, 0.00909986/step, 12.7828 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44943000 1839.0353 10377.4135 6832.2662 82.5309 -67636.2843 -730.9995 0.0000 0.0000 21904.2037 -27331.8344 309.5394 -49236.0381 -27152.1932 310.4413 -53.6041 -49.9713 310361.6280 -0.3792 -1.2784 PRESSURE: 44943500 -714.956 25.9779 72.8166 25.9779 -230.341 228.622 72.8166 228.622 266.801 GPRESSURE: 44943500 -674.871 100.557 -90.6399 -45.7012 -55.0622 107.619 150.364 340.772 68.0541 PRESSAVG: 44943500 5.33353 22.7777 49.5537 22.7777 -78.5635 72.2811 49.5537 72.2811 -4.42625 GPRESSAVG: 44943500 7.60823 23.2739 49.4103 22.6408 -80.418 72.051 47.7181 71.1462 -5.33626 TIMING: 44943500 CPU: 33882.8, 0.00895806/step Wall: 33882.8, 0.00895806/step, 12.5823 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44943500 1885.2762 10332.4115 6775.2528 73.5374 -67672.4618 -629.6710 0.0000 0.0000 22058.7169 -27176.9380 311.7229 -49235.6549 -26998.7327 310.8510 -226.1654 -220.6265 310512.9199 -25.8854 -26.0487 PRESSURE: 44944000 -184.304 -101.376 -432.944 -101.376 512.765 60.9162 -432.944 60.9162 322.189 GPRESSURE: 44944000 -47.0958 -338.131 -355.424 -219.463 447.481 65.5375 -279.854 66.7062 344.003 PRESSAVG: 44944000 -45.5994 35.4967 -16.2825 35.4967 36.3885 42.4178 -16.2825 42.4178 -4.04292 GPRESSAVG: 44944000 -46.8768 34.065 -16.7575 36.7919 37.2705 41.947 -15.0177 40.5894 -3.20881 TIMING: 44944000 CPU: 33887.3, 0.00890271/step Wall: 33887.3, 0.00890271/step, 12.5034 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44944000 1833.1840 10327.0253 6804.9978 78.9823 -67881.7799 -516.4209 0.0000 0.0000 22169.4270 -27184.5844 313.2874 -49354.0114 -27008.5846 311.7104 216.8832 248.1295 309838.8491 -4.4179 -4.2717 PRESSURE: 44944500 -58.14 -33.0549 -212.619 -33.0549 903.812 112.363 -212.619 112.363 341.349 GPRESSURE: 44944500 103.281 -136.856 -102.866 -34.6932 747.759 121.029 -370.583 393.14 432.23 PRESSAVG: 44944500 -76.9982 1.09849 9.93524 1.09849 51.1715 0.727556 9.93524 0.727556 -2.05916 GPRESSAVG: 44944500 -78.5487 2.05919 8.65367 -0.653292 51.5675 2.34432 11.3522 1.94818 -1.07205 TIMING: 44944500 CPU: 33891.7, 0.00888248/step Wall: 33891.7, 0.00888248/step, 12.4737 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44944500 1836.9669 10443.5898 6880.2956 76.0762 -67855.4428 -621.8480 0.0000 0.0000 21978.7327 -27261.6297 310.5926 -49240.3624 -27091.8125 311.2474 395.6737 427.7566 309986.8596 -9.2953 -9.3511 LDB: ============= START OF LOAD BALANCING ============== 33893.7 LDB: ============== END OF LOAD BALANCING =============== 33893.7 LDB: =============== DONE WITH MIGRATION ================ 33893.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33894 LDB: Largest compute 280 load 0.038880 is 12.9% of average load 0.302366 LDB: Average compute 0.011382 is 3.8% of average load 0.302366 LDB: TIME 33894.1 LOAD: AVG 0.302366 MAX 0.324098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33894.1 LOAD: AVG 0.302366 MAX 0.324098 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33894.1 LOAD: AVG 0.302366 MAX 0.320502 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33894.1 LDB: =============== DONE WITH MIGRATION ================ 33894.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44945000 224.457 -209.171 -233.706 -209.171 41.9473 311.131 -233.706 311.131 -380.859 GPRESSURE: 44945000 168.561 -56.5035 -334.187 -201.045 150.974 312.655 -170.25 242.252 -338.035 PRESSAVG: 44945000 12.7847 -36.865 16.1161 -36.865 -25.3747 30.9946 16.1161 30.9946 32.0164 GPRESSAVG: 44945000 12.4971 -36.1208 19.0286 -39.1174 -24.5809 32.0036 12.3829 30.0555 32.3852 TIMING: 44945000 CPU: 33896.2, 0.0089751/step Wall: 33896.2, 0.0089751/step, 12.6025 hours remaining, 3756.468750 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: 44945000 1794.6437 10389.6365 6872.3267 74.9119 -67957.0914 -524.4951 0.0000 0.0000 22023.2735 -27326.7943 311.2220 -49350.0678 -27148.9251 311.3629 -38.1515 -6.1664 311500.6204 6.4754 6.7671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44945000 WRITING COORDINATES TO DCD FILE AT STEP 44945000 WRITING COORDINATES TO RESTART FILE AT STEP 44945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44945500 310.191 24.4085 121.106 24.4085 -361.313 -63.6349 121.106 -63.6349 -51.0865 GPRESSURE: 44945500 270.971 -92.6746 176.716 -14.8716 -325.894 22.6428 -12.5754 60.1497 30.5103 PRESSAVG: 44945500 12.5765 -24.5791 30.5341 -24.5791 -17.8531 -61.5414 30.5341 -61.5414 2.83341 GPRESSAVG: 44945500 11.0208 -26.5833 28.8496 -23.6049 -19.0953 -62.3026 30.1651 -61.8308 3.69664 TIMING: 44945500 CPU: 33900.7, 0.00894879/step Wall: 33900.7, 0.00894879/step, 12.5644 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44945500 1871.5981 10299.1910 6857.2134 79.1676 -67660.8666 -712.1740 0.0000 0.0000 21939.9669 -27325.9037 310.0448 -49265.8705 -27160.2000 309.2655 -34.0693 -8.1373 310624.2553 -0.8144 -1.4593 PRESSURE: 44946000 -447.843 -290.929 -231.536 -290.929 16.9745 -131.309 -231.536 -131.309 -735.959 GPRESSURE: 44946000 -389.254 -315.768 -251.273 -369.923 -75.0261 20.8924 -19.7021 19.7207 -609.118 PRESSAVG: 44946000 -41.3043 27.8459 -36.5059 27.8459 -4.69322 -44.39 -36.5059 -44.39 -10.3048 GPRESSAVG: 44946000 -40.5705 28.6292 -38.1947 24.6304 -6.41535 -43.6464 -35.0722 -43.9294 -8.71063 TIMING: 44946000 CPU: 33905.2, 0.00894007/step Wall: 33905.2, 0.00894007/step, 12.5509 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44946000 1891.7473 10340.8265 6856.8421 73.9415 -67466.0548 -759.1125 0.0000 0.0000 21833.5567 -27228.2533 308.5410 -49061.8100 -27059.1435 309.9350 -388.9426 -357.7994 311896.5665 -18.7675 -18.5655 LDB: ============= START OF LOAD BALANCING ============== 33908 LDB: ============== END OF LOAD BALANCING =============== 33908 LDB: =============== DONE WITH MIGRATION ================ 33908 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33908.4 LDB: Largest compute 2537 load 0.038545 is 12.8% of average load 0.302062 LDB: Average compute 0.011385 is 3.8% of average load 0.302062 LDB: TIME 33908.4 LOAD: AVG 0.302062 MAX 0.326006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33908.4 LOAD: AVG 0.302062 MAX 0.326006 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33908.4 LOAD: AVG 0.302062 MAX 0.31971 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33908.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 33908.4 PRESSURE: 44946500 -35.96 -241.547 11.3551 -241.547 247.602 -66.8381 11.3551 -66.8381 -42.0209 GPRESSURE: 44946500 79.7656 -216.808 168.664 -241.317 247.527 -63.9083 -106.868 -64.0227 -89.0651 PRESSAVG: 44946500 43.8347 21.5026 -6.45456 21.5026 -0.317255 5.97067 -6.45456 5.97067 -11.1707 GPRESSAVG: 44946500 41.4456 22.7037 -3.25377 22.3091 -0.89759 5.93584 -5.59807 4.50252 -11.51 TIMING: 44946500 CPU: 33909.6, 0.00891638/step Wall: 33909.6, 0.00891638/step, 12.5164 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44946500 1889.0010 10383.5404 6833.3425 82.4319 -67802.0403 -565.3283 0.0000 0.0000 21647.4988 -27531.5541 305.9117 -49179.0528 -27357.6895 310.3063 56.5405 79.4090 309855.9014 10.7823 9.6794 PRESSURE: 44947000 169.74 145.521 57.5714 145.521 -505.895 1.46782 57.5714 1.46782 -111.977 GPRESSURE: 44947000 115.96 156.607 34.7829 148.99 -385.175 51.6014 119.304 -254.456 -54.0348 PRESSAVG: 44947000 17.898 -28.2032 -24.5412 -28.2032 34.3526 -9.33768 -24.5412 -9.33768 25.6138 GPRESSAVG: 44947000 16.8934 -27.7182 -23.2454 -29.3584 35.4992 -7.11393 -23.6902 -8.39567 25.9849 TIMING: 44947000 CPU: 33914.1, 0.00890763/step Wall: 33914.1, 0.00890763/step, 12.5028 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44947000 1904.0241 10323.0470 6857.1536 90.8007 -67558.1227 -773.1671 0.0000 0.0000 21965.4345 -27190.8298 310.4046 -49156.2643 -27018.8459 309.6755 -149.3773 -107.7500 309529.3047 25.9548 26.1259 PRESSURE: 44947500 -1.11441 229.474 -190.73 229.474 138.31 316.807 -190.73 316.807 -361.042 GPRESSURE: 44947500 -68.4863 102.782 -162.32 332.41 271.899 212.925 -37.2115 351.208 -320.477 PRESSAVG: 44947500 -3.2569 -15.954 -9.66202 -15.954 -56.3125 -74.2075 -9.66202 -74.2075 -12.0686 GPRESSAVG: 44947500 -3.6137 -16.3679 -11.4114 -15.1394 -54.7527 -74.7092 -8.13585 -74.7333 -12.0508 TIMING: 44947500 CPU: 33918.5, 0.00883295/step Wall: 33918.5, 0.00883295/step, 12.3968 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44947500 1866.9475 10260.1036 6884.4895 74.5272 -67746.8087 -603.7926 0.0000 0.0000 22066.7063 -27197.8272 311.8358 -49264.5335 -27029.8369 309.4446 -74.6155 -39.0216 311384.3615 -23.8793 -23.4724 LDB: ============= START OF LOAD BALANCING ============== 33922.2 LDB: ============== END OF LOAD BALANCING =============== 33922.2 LDB: =============== DONE WITH MIGRATION ================ 33922.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33922.6 LDB: Largest compute 280 load 0.039160 is 13.0% of average load 0.302223 LDB: Average compute 0.011362 is 3.8% of average load 0.302223 LDB: TIME 33922.6 LOAD: AVG 0.302223 MAX 0.325529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33922.6 LOAD: AVG 0.302223 MAX 0.325529 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33922.6 LOAD: AVG 0.302223 MAX 0.319874 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33922.6 LDB: =============== DONE WITH MIGRATION ================ 33922.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44948000 252.478 -144.12 147.545 -144.12 156.301 -31.9557 147.545 -31.9557 530.437 GPRESSURE: 44948000 159.635 59.0339 208.161 -221.233 202.724 -40.2443 50.9339 -19.212 549.419 PRESSAVG: 44948000 16.2249 30.5965 -37.5289 30.5965 -50.4893 -25.8792 -37.5289 -25.8792 16.9661 GPRESSAVG: 44948000 15.7883 33.6042 -37.6036 30.4906 -50.9853 -26.1146 -37.0554 -25.7884 17.0175 TIMING: 44948000 CPU: 33923, 0.00897395/step Wall: 33923, 0.00897395/step, 12.5934 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44948000 1849.9455 10385.3153 6868.2847 90.5092 -68028.3502 -382.3288 0.0000 0.0000 22147.4292 -27069.1952 312.9765 -49216.6244 -26901.9909 311.4078 313.0719 303.9258 310542.4847 -5.7661 -6.0598 PRESSURE: 44948500 276.24 355.185 -105.784 355.185 276.073 -175.663 -105.784 -175.663 300.885 GPRESSURE: 44948500 233.275 458.231 -90.9633 409.045 336.026 -150.29 1.17925 8.45317 308.974 PRESSAVG: 44948500 -34.2958 47.3641 25.4937 47.3641 -14.6851 -25.4255 25.4937 -25.4255 -31.2152 GPRESSAVG: 44948500 -33.6113 47.4982 27.9662 46.0323 -14.8358 -26.648 23.9698 -24.1307 -29.0651 TIMING: 44948500 CPU: 33927.4, 0.00891606/step Wall: 33927.4, 0.00891606/step, 12.511 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44948500 1897.6629 10478.3290 6822.7812 80.2499 -67974.5771 -307.2714 0.0000 0.0000 22011.1449 -26991.6805 311.0506 -49002.8254 -26818.7513 311.0908 284.3992 292.7585 310092.4724 -26.7321 -25.8374 PRESSURE: 44949000 -438.009 -325.515 -192.213 -325.515 -61.0216 -112.402 -192.213 -112.402 -135.073 GPRESSURE: 44949000 -371.063 -375.182 -126.728 -147.722 -103.881 -119.602 -210.666 -75.3392 -78.9776 PRESSAVG: 44949000 -19.5357 -24.2761 -44.5015 -24.2761 16.0085 -6.85012 -44.5015 -6.85012 -0.371922 GPRESSAVG: 44949000 -19.5364 -26.8269 -46.5805 -24.8658 17.8339 -6.40033 -44.8994 -7.19034 -0.558517 TIMING: 44949000 CPU: 33931.9, 0.00892024/step Wall: 33931.9, 0.00892025/step, 12.5156 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44949000 1855.8290 10352.3756 6870.8463 95.0558 -67786.9749 -782.8560 0.0000 0.0000 22180.6319 -27215.0922 313.4457 -49395.7242 -27040.7801 311.4175 -211.3680 -184.6402 310367.2754 -1.2997 -0.7537 LDB: ============= START OF LOAD BALANCING ============== 33936.5 LDB: ============== END OF LOAD BALANCING =============== 33936.5 LDB: =============== DONE WITH MIGRATION ================ 33936.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33936.9 LDB: Largest compute 89 load 0.036253 is 12.0% of average load 0.301280 LDB: Average compute 0.011366 is 3.8% of average load 0.301280 LDB: TIME 33936.9 LOAD: AVG 0.30128 MAX 0.321472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33936.9 LOAD: AVG 0.30128 MAX 0.321472 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33936.9 LOAD: AVG 0.30128 MAX 0.318872 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33936.9 LDB: =============== DONE WITH MIGRATION ================ 33936.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44949500 164.491 53.2919 69.1113 53.2919 -181.945 249.136 69.1113 249.136 -617.895 GPRESSURE: 44949500 223.233 124.018 233.346 -96.8614 -127.915 189.329 29.1287 288.596 -670.941 PRESSAVG: 44949500 -89.195 -20.8779 -75.2734 -20.8779 23.1929 15.6024 -75.2734 15.6024 -2.75009 GPRESSAVG: 44949500 -87.773 -19.6844 -75.7784 -21.0629 22.4805 16.118 -74.6533 14.3354 -5.22984 TIMING: 44949500 CPU: 33936.4, 0.00893779/step Wall: 33936.4, 0.00893779/step, 12.539 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44949500 1826.6896 10355.0248 6832.0950 88.8347 -67878.0574 -528.5237 0.0000 0.0000 22227.7871 -27076.1500 314.1121 -49303.9370 -26905.9612 311.3793 -211.7829 -191.8744 310590.9968 -22.9174 -23.5075 PRESSURE: 44950000 698.093 6.93539 -25.9569 6.93539 461.031 -75.1785 -25.9569 -75.1785 478.586 GPRESSURE: 44950000 876.572 -118.736 -97.0261 -41.61 341.423 -73.3809 248.866 28.301 412.628 PRESSAVG: 44950000 -37.1143 -9.53842 -56.8615 -9.53842 38.4089 0.385687 -56.8615 0.385687 -4.24427 GPRESSAVG: 44950000 -36.3545 -12.6026 -56.3105 -7.62541 36.0505 2.12597 -54.6228 1.04471 -5.23071 TIMING: 44950000 CPU: 33940.9, 0.00896119/step Wall: 33940.9, 0.00896119/step, 12.5706 hours remaining, 3756.468750 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: 44950000 1837.0093 10459.7888 6807.7340 79.7837 -67939.5864 -421.0799 0.0000 0.0000 21970.8646 -27205.4859 310.4814 -49176.3505 -27025.1400 310.9171 545.9032 543.5407 311395.3747 -0.9832 -1.8449 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44950000 WRITING COORDINATES TO DCD FILE AT STEP 44950000 WRITING COORDINATES TO RESTART FILE AT STEP 44950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44950500 -242.013 191.406 -130.043 191.406 145.45 40.0976 -130.043 40.0976 110.372 GPRESSURE: 44950500 -132.73 240.396 -183.906 184.147 189.344 45.0822 -254.119 298.978 84.1152 PRESSAVG: 44950500 -49.0982 -51.0858 -92.7261 -51.0858 23.871 -5.65083 -92.7261 -5.65083 1.06608 GPRESSAVG: 44950500 -49.206 -49.8486 -93.0402 -52.1597 24.8855 -6.71966 -91.5298 -5.43215 0.538672 TIMING: 44950500 CPU: 33945.3, 0.00894258/step Wall: 33945.3, 0.00894258/step, 12.5432 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44950500 1876.7749 10289.0474 6787.5985 81.6452 -67631.6428 -642.8962 0.0000 0.0000 21826.1936 -27413.2795 308.4370 -49239.4731 -27241.4747 308.7395 4.6030 46.9096 311977.2912 -8.0537 -7.9273 LDB: ============= START OF LOAD BALANCING ============== 33950.8 LDB: ============== END OF LOAD BALANCING =============== 33950.8 LDB: =============== DONE WITH MIGRATION ================ 33950.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33951.2 LDB: Largest compute 280 load 0.038289 is 12.7% of average load 0.301097 LDB: Average compute 0.011383 is 3.8% of average load 0.301097 LDB: TIME 33951.2 LOAD: AVG 0.301097 MAX 0.321223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33951.2 LOAD: AVG 0.301097 MAX 0.321223 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33951.2 LOAD: AVG 0.301097 MAX 0.318408 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33951.2 LDB: =============== DONE WITH MIGRATION ================ 33951.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44951000 276.055 82.2012 -126.664 82.2012 -65.6161 -583.825 -126.664 -583.825 871.677 GPRESSURE: 44951000 258.939 216.99 5.43549 60.8859 168.34 -529.019 -164.306 -497.356 729.715 PRESSAVG: 44951000 -37.1081 -43.0828 -74.2842 -43.0828 36.1441 46.6387 -74.2842 46.6387 -16.5683 GPRESSAVG: 44951000 -35.909 -41.5879 -76.275 -43.7281 38.3891 46.4401 -75.0821 46.1755 -17.1748 TIMING: 44951000 CPU: 33949.8, 0.00893667/step Wall: 33949.8, 0.00893667/step, 12.5337 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44951000 1876.2090 10345.6236 6881.5376 86.3632 -67939.2064 -517.6827 0.0000 0.0000 22029.4405 -27237.7153 311.3091 -49267.1558 -27066.5389 310.5161 360.7050 385.6647 309803.7838 -5.8441 -4.8982 PRESSURE: 44951500 -231.371 -148.038 113.593 -148.038 -311.193 6.95097 113.593 6.95097 -404.919 GPRESSURE: 44951500 -105.376 -7.38554 79.6307 -234.454 -379.687 59.0971 358.727 -9.18277 -407.56 PRESSAVG: 44951500 -24.1555 8.26997 -43.1611 8.26997 -13.9495 16.3861 -43.1611 16.3861 -31.7114 GPRESSAVG: 44951500 -23.5208 7.41103 -44.3156 6.91635 -15.5429 15.1132 -42.5651 14.7679 -32.5449 TIMING: 44951500 CPU: 33954.3, 0.00898117/step Wall: 33954.3, 0.00898117/step, 12.5948 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44951500 1894.5869 10525.8257 6828.6473 88.9002 -67777.2695 -640.7860 0.0000 0.0000 21768.8793 -27311.2162 307.6270 -49080.0955 -27152.9912 309.6511 -315.8277 -297.5409 310916.5299 -23.2722 -23.8695 PRESSURE: 44952000 -47.6455 389.087 -79.5057 389.087 -94.8499 -316.556 -79.5057 -316.556 -64.9083 GPRESSURE: 44952000 -89.2925 355.555 -147.572 212.52 -59.6562 -290.971 -136.442 -255.944 -71.4975 PRESSAVG: 44952000 11.3286 -38.9057 -60.8529 -38.9057 9.77143 5.24126 -60.8529 5.24126 4.91942 GPRESSAVG: 44952000 9.72946 -39.2337 -62.2058 -39.6787 10.1995 5.62468 -61.151 5.21842 5.44955 TIMING: 44952000 CPU: 33958.8, 0.00896096/step Wall: 33958.8, 0.00896096/step, 12.5653 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44952000 1943.6011 10426.8318 6844.5293 72.8558 -67721.9936 -547.7306 0.0000 0.0000 21811.6796 -27170.2267 308.2319 -48981.9062 -27003.2877 311.0339 -69.1346 -73.4821 312715.3234 8.6731 8.4595 PRESSURE: 44952500 354.908 -138.167 -206.72 -138.167 235.428 -336.046 -206.72 -336.046 -376.375 GPRESSURE: 44952500 317.998 1.21554 -289.424 -76.51 217.37 -362.804 -239.707 -135.776 -298.111 PRESSAVG: 44952500 -0.0879366 -36.4778 -9.99916 -36.4778 35.788 -55.4876 -9.99916 -55.4876 -12.1706 GPRESSAVG: 44952500 0.52107 -37.3485 -8.58316 -35.3753 34.6998 -54.1813 -11.637 -53.1446 -11.3612 TIMING: 44952500 CPU: 33963.2, 0.00887546/step Wall: 33963.2, 0.00887546/step, 12.4441 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44952500 1889.6804 10481.8286 6899.6511 88.1598 -67822.4469 -460.9049 0.0000 0.0000 21998.5161 -26925.5157 310.8721 -48924.0318 -26753.0833 311.4262 71.3202 79.0856 311003.2217 7.8431 7.9532 LDB: ============= START OF LOAD BALANCING ============== 33965.1 LDB: ============== END OF LOAD BALANCING =============== 33965.1 LDB: =============== DONE WITH MIGRATION ================ 33965.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33965.5 LDB: Largest compute 280 load 0.037200 is 12.4% of average load 0.301121 LDB: Average compute 0.011321 is 3.8% of average load 0.301121 LDB: TIME 33965.5 LOAD: AVG 0.301121 MAX 0.330567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33965.5 LOAD: AVG 0.301121 MAX 0.330567 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33965.5 LOAD: AVG 0.301121 MAX 0.319013 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33965.5 LDB: =============== DONE WITH MIGRATION ================ 33965.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44953000 -410.636 -373.203 -158.52 -373.203 -364.711 -206.145 -158.52 -206.145 -646.982 GPRESSURE: 44953000 -266.177 -362.478 -154.414 -241.199 -477.434 -119.387 -288.569 -183.492 -585.113 PRESSAVG: 44953000 -34.7783 -66.0336 -71.9386 -66.0336 49.1352 25.3021 -71.9386 25.3021 9.60037 GPRESSAVG: 44953000 -35.2787 -64.8756 -73.4081 -64.9554 52.1616 24.9883 -71.3781 25.0557 9.60179 TIMING: 44953000 CPU: 33967.7, 0.00892266/step Wall: 33967.7, 0.00892266/step, 12.5091 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44953000 1849.1426 10421.7022 6875.9178 82.5283 -67794.6428 -709.9691 0.0000 0.0000 22010.5875 -27264.7334 311.0427 -49275.3209 -27090.1380 310.8964 -474.1098 -442.9078 311772.1680 7.9857 8.8282 PRESSURE: 44953500 34.3783 -308.577 -140.294 -308.577 129.865 306.766 -140.294 306.766 -638.521 GPRESSURE: 44953500 42.3457 -150.091 -189.125 -446.786 31.0895 326.938 -34.3665 238.466 -547.865 PRESSAVG: 44953500 5.31099 9.43021 2.86264 9.43021 8.13703 31.8129 2.86264 31.8129 -3.01071 GPRESSAVG: 44953500 6.13265 8.16864 2.36729 8.20751 6.64656 31.677 4.53983 33.6685 -3.0337 TIMING: 44953500 CPU: 33972.1, 0.00889911/step Wall: 33972.1, 0.00889911/step, 12.4748 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44953500 1854.0131 10377.1382 6831.0367 70.0766 -67827.3518 -641.0669 0.0000 0.0000 21903.8939 -27432.2602 309.5350 -49336.1541 -27259.1438 310.1340 -158.0928 -158.1432 310306.0423 3.4791 3.2485 PRESSURE: 44954000 423.162 6.51563 23.6842 6.51563 105.498 135.483 23.6842 135.483 -93.163 GPRESSURE: 44954000 372.228 -34.5932 -85.3953 15.749 23.9071 156.429 276.231 86.6974 23.968 PRESSAVG: 44954000 55.7791 5.04112 32.369 5.04112 9.15909 7.54176 32.369 7.54176 -2.44731 GPRESSAVG: 44954000 57.1061 6.42435 33.7931 7.83224 5.7681 8.61563 32.7051 1.63599 -0.82203 TIMING: 44954000 CPU: 33976.6, 0.00900845/step Wall: 33976.6, 0.00900845/step, 12.6268 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44954000 1861.7496 10295.8299 6874.4706 83.1919 -67849.6390 -483.9500 0.0000 0.0000 21894.1486 -27324.1984 309.3973 -49218.3470 -27146.8140 309.1169 145.1657 140.0344 310155.8078 20.8303 20.6841 LDB: ============= START OF LOAD BALANCING ============== 33979.5 LDB: ============== END OF LOAD BALANCING =============== 33979.5 LDB: =============== DONE WITH MIGRATION ================ 33979.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33979.8 LDB: Largest compute 280 load 0.042304 is 14.1% of average load 0.300673 LDB: Average compute 0.011330 is 3.8% of average load 0.300673 LDB: TIME 33979.8 LOAD: AVG 0.300673 MAX 0.336183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33979.8 LOAD: AVG 0.300673 MAX 0.336183 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33979.8 LOAD: AVG 0.300673 MAX 0.318408 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33979.8 LDB: =============== DONE WITH MIGRATION ================ 33979.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44954500 -118.971 -71.4647 -20.6179 -71.4647 -47.1401 -236.233 -20.6179 -236.233 -443.307 GPRESSURE: 44954500 -141.335 -209.835 116.978 -36.5797 -44.253 -144.363 77.5276 -176.686 -472.335 PRESSAVG: 44954500 -9.68389 -45.2934 61.5971 -45.2934 -15.4306 34.6906 61.5971 34.6906 11.261 GPRESSAVG: 44954500 -9.54204 -46.6368 61.7269 -46.0355 -16.1124 35.1333 61.0683 37.2149 12.6302 TIMING: 44954500 CPU: 33981.1, 0.00899149/step Wall: 33981.1, 0.00899149/step, 12.6018 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44954500 1793.6789 10428.9462 6865.5474 82.0231 -68106.1405 -479.3437 0.0000 0.0000 21888.1577 -27527.1310 309.3126 -49415.2887 -27357.7334 308.6736 -203.1393 -219.3076 310930.3999 -4.6178 -4.3414 PRESSURE: 44955000 309.38 -176.82 -205.357 -176.82 -399.726 -90.2499 -205.357 -90.2499 -183.062 GPRESSURE: 44955000 197.071 -245.873 -233.869 126.159 -140.547 -153.424 -184.717 -88.8193 -244.898 PRESSAVG: 44955000 -31.3451 20.971 -33.3315 20.971 53.5061 -7.51172 -33.3315 -7.51172 -23.6134 GPRESSAVG: 44955000 -32.0806 21.7001 -33.4374 22.9955 53.7579 -7.83861 -34.3289 -9.80107 -22.8285 TIMING: 44955000 CPU: 33985.6, 0.00901296/step Wall: 33985.6, 0.00901296/step, 12.6307 hours remaining, 3756.468750 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: 44955000 1893.9088 10346.7417 6812.9801 68.4509 -67993.3036 -523.2440 0.0000 0.0000 21895.4437 -27499.0225 309.4156 -49394.4662 -27329.7427 309.0524 -91.1359 -62.7915 311069.2582 -0.4841 -0.3837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44955000 WRITING COORDINATES TO DCD FILE AT STEP 44955000 WRITING COORDINATES TO RESTART FILE AT STEP 44955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44955500 -804.601 -17.366 70.5565 -17.366 -504.363 -23.3391 70.5565 -23.3391 -206.058 GPRESSURE: 44955500 -767.788 59.4852 91.0045 8.22781 -566.642 -159.331 72.9336 37.1513 -90.2932 PRESSAVG: 44955500 22.5718 7.66668 -20.1378 7.66668 -22.0616 -5.29769 -20.1378 -5.29769 -5.04307 GPRESSAVG: 44955500 23.1002 6.64994 -20.8341 7.99029 -21.2844 -4.49859 -21.3831 -3.20135 -5.05076 TIMING: 44955500 CPU: 33990.2, 0.00908475/step Wall: 33990.2, 0.00908475/step, 12.73 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44955500 1874.3365 10466.3390 6861.4653 90.5075 -67738.0692 -777.4854 0.0000 0.0000 21818.0477 -27404.8586 308.3218 -49222.9063 -27232.3800 309.6185 -505.0072 -474.9077 311530.2871 -1.5110 -1.0783 LDB: ============= START OF LOAD BALANCING ============== 33993.9 LDB: ============== END OF LOAD BALANCING =============== 33993.9 LDB: =============== DONE WITH MIGRATION ================ 33993.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 33994.3 LDB: Largest compute 280 load 0.041377 is 13.8% of average load 0.300741 LDB: Average compute 0.011352 is 3.8% of average load 0.300741 LDB: TIME 33994.3 LOAD: AVG 0.300741 MAX 0.32095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 33994.3 LOAD: AVG 0.300741 MAX 0.32095 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 33994.3 LOAD: AVG 0.300741 MAX 0.318167 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 33994.3 LDB: =============== DONE WITH MIGRATION ================ 33994.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 44956000 90.8617 -19.0087 -36.9916 -19.0087 -204.272 -237.508 -36.9916 -237.508 -547.376 GPRESSURE: 44956000 101.128 -3.74891 -159.684 -119.624 -206.329 -206.527 13.1857 -103.784 -500.385 PRESSAVG: 44956000 -20.497 3.89356 -10.5058 3.89356 -27.9557 -63.2586 -10.5057 -63.2586 8.42732 GPRESSAVG: 44956000 -20.9781 5.10474 -10.5451 4.4989 -27.9546 -63.9456 -9.47784 -62.4114 8.79719 TIMING: 44956000 CPU: 33994.7, 0.00901732/step Wall: 33994.7, 0.00901732/step, 12.6343 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44956000 1868.6287 10381.6270 6873.5916 106.6005 -67687.6484 -806.4177 0.0000 0.0000 22086.0160 -27177.6021 312.1086 -49263.6182 -26999.6701 311.0056 -220.2621 -201.8623 309953.8580 -13.3418 -13.3785 PRESSURE: 44956500 -189.25 -272.827 -308.721 -272.827 -210.557 223.674 -308.721 223.674 455.992 GPRESSURE: 44956500 -157.381 -87.247 -218.548 -164.326 -29.5408 135.236 -303.91 225.879 355.829 PRESSAVG: 44956500 -47.3514 21.4116 -25.8419 21.4116 36.1954 -30.3969 -25.8419 -30.3969 23.1968 GPRESSAVG: 44956500 -49.1185 22.849 -24.781 20.1774 36.9175 -30.84 -28.7516 -31.2942 24.3803 TIMING: 44956500 CPU: 33999.2, 0.00902181/step Wall: 33999.2, 0.00902181/step, 12.6393 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44956500 1826.6989 10418.1340 6847.5929 83.3032 -67824.2740 -572.9359 0.0000 0.0000 22090.2475 -27131.2334 312.1684 -49221.4809 -26956.6076 311.8056 18.7282 56.3024 310926.4117 4.0136 4.0598 PRESSURE: 44957000 -674.063 -62.3419 25.2423 -62.3419 50.2629 -222.486 25.2423 -222.486 111.924 GPRESSURE: 44957000 -509.956 -68.2836 -12.9988 -113.16 -74.5806 -160.054 46.5894 -281.131 141.559 PRESSAVG: 44957000 29.8056 -4.03634 -40.5252 -4.03634 1.44509 2.29035 -40.5252 2.29035 11.033 GPRESSAVG: 44957000 30.6838 -4.97914 -41.3058 -3.69129 2.88971 1.67049 -42.1123 3.90792 10.8219 TIMING: 44957000 CPU: 34003.6, 0.00891521/step Wall: 34003.6, 0.00891521/step, 12.4887 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44957000 1865.4995 10330.8567 6903.5679 72.9147 -67918.2447 -669.2472 0.0000 0.0000 22081.6697 -27332.9834 312.0472 -49414.6531 -27156.9825 310.9725 -170.6253 -147.6591 309442.7667 14.0946 14.7985 LDB: ============= START OF LOAD BALANCING ============== 34008.3 LDB: ============== END OF LOAD BALANCING =============== 34008.3 LDB: =============== DONE WITH MIGRATION ================ 34008.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34008.7 LDB: Largest compute 2901 load 0.037553 is 12.4% of average load 0.301760 LDB: Average compute 0.011395 is 3.8% of average load 0.301760 LDB: TIME 34008.7 LOAD: AVG 0.30176 MAX 0.326175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34008.7 LOAD: AVG 0.30176 MAX 0.326175 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34008.7 LOAD: AVG 0.30176 MAX 0.319494 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34008.7 LDB: =============== DONE WITH MIGRATION ================ 34008.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44957500 -73.4572 -19.2654 71.1337 -19.2654 254.568 -309.784 71.1337 -309.784 -313.36 GPRESSURE: 44957500 104.516 -70.6611 113.954 -117.197 290.779 -408.605 72.5807 -5.49952 -453.063 PRESSAVG: 44957500 -23.6579 -13.3219 -36.0679 -13.3219 -7.22117 -7.68699 -36.0679 -7.68699 -9.7665 GPRESSAVG: 44957500 -24.0281 -13.7896 -37.0636 -12.5304 -6.83147 -5.75985 -33.596 -6.46652 -9.52735 TIMING: 44957500 CPU: 34008.2, 0.00902195/step Wall: 34008.2, 0.00902195/step, 12.637 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44957500 1861.8531 10438.7262 6833.9593 77.9455 -67793.8224 -613.9277 0.0000 0.0000 22004.8038 -27190.4623 310.9610 -49195.2661 -27020.4366 311.2091 -44.0829 -19.2561 309669.3518 -13.5485 -13.4623 PRESSURE: 44958000 293.511 -139.632 222.364 -139.632 -98.68 80.8061 222.364 80.8061 531.657 GPRESSURE: 44958000 359.602 -217.999 200.227 -161.166 -94.5228 159.905 162.46 148.118 539.285 PRESSAVG: 44958000 27.7142 23.5555 -16.4835 23.5555 -13.8191 36.2661 -16.4835 36.2661 -8.77875 GPRESSAVG: 44958000 29.1633 24.1189 -18.5239 24.4017 -13.8869 38.7555 -19.7842 36.3179 -8.44039 TIMING: 44958000 CPU: 34012.6, 0.00894905/step Wall: 34012.6, 0.00894905/step, 12.5336 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44958000 1862.6366 10441.5701 6831.2959 86.4560 -67733.7644 -651.5992 0.0000 0.0000 21986.9680 -27176.4370 310.7089 -49163.4050 -27009.8978 311.1173 242.1629 268.1216 310679.1641 1.7055 2.2787 PRESSURE: 44958500 351.407 -89.8745 6.591 -89.8745 -459.299 -138.236 6.591 -138.236 123.663 GPRESSURE: 44958500 283.054 -39.6941 0.141674 144.102 -263.616 -201.415 -74.2202 -140.472 111.342 PRESSAVG: 44958500 -9.46249 5.30513 -22.8364 5.30513 -38.9404 -3.34286 -22.8364 -3.34286 -28.9644 GPRESSAVG: 44958500 -7.5258 4.0791 -23.2926 7.24277 -37.8759 -5.05111 -23.3368 -1.85422 -30.6987 TIMING: 44958500 CPU: 34017.1, 0.00894313/step Wall: 34017.1, 0.00894313/step, 12.5241 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44958500 1882.0608 10370.7620 6820.6600 72.8442 -67938.6004 -441.9635 0.0000 0.0000 22057.6672 -27176.5697 311.7080 -49234.2369 -26998.5142 310.1097 5.2569 43.5933 311523.8494 -25.7891 -25.3668 LDB: ============= START OF LOAD BALANCING ============== 34022.6 LDB: ============== END OF LOAD BALANCING =============== 34022.6 LDB: =============== DONE WITH MIGRATION ================ 34022.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34023 LDB: Largest compute 280 load 0.045139 is 15.1% of average load 0.299877 LDB: Average compute 0.011324 is 3.8% of average load 0.299877 LDB: TIME 34023 LOAD: AVG 0.299877 MAX 0.323956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34023 LOAD: AVG 0.299877 MAX 0.323956 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34023 LOAD: AVG 0.299877 MAX 0.317615 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34023 LDB: =============== DONE WITH MIGRATION ================ 34023 Info: useSync: 1 useProxySync: 0 PRESSURE: 44959000 225.429 184.363 246.498 184.363 274.72 217.081 246.498 217.081 -236.115 GPRESSURE: 44959000 130.977 154.454 183.028 239.345 292.232 141.923 166.539 195.953 -114.744 PRESSAVG: 44959000 -25.0313 -32.6138 40.4317 -32.6138 71.819 -11.8134 40.4317 -11.8134 -21.4418 GPRESSAVG: 44959000 -24.5994 -31.5918 40.0198 -33.0158 70.8011 -10.5666 41.1704 -10.9247 -18.1641 TIMING: 44959000 CPU: 34021.6, 0.00896248/step Wall: 34021.6, 0.00896248/step, 12.55 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44959000 1900.0798 10320.2586 6862.8088 97.0547 -67642.8255 -738.3906 0.0000 0.0000 22196.4605 -27004.5536 313.6694 -49201.0142 -26825.2672 311.9239 88.0113 102.8217 311221.4537 8.4486 9.3459 PRESSURE: 44959500 19.7462 56.1356 158.031 56.1356 429.391 287.628 158.031 287.628 -287.582 GPRESSURE: 44959500 139.978 -105.963 86.399 -25.9693 225.815 252.857 -7.32303 229.029 -162.373 PRESSAVG: 44959500 -44.7282 -34.1607 19.3113 -34.1607 70.5129 -21.6907 19.3113 -21.6907 -7.20343 GPRESSAVG: 44959500 -44.3882 -32.6429 19.2457 -34.1411 70.1125 -23.3918 21.2342 -22.2361 -5.70649 TIMING: 44959500 CPU: 34026.1, 0.00895835/step Wall: 34026.1, 0.00895835/step, 12.5429 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44959500 1894.8506 10375.7295 6868.5710 80.2010 -68098.5881 -422.2243 0.0000 0.0000 21845.1417 -27456.3187 308.7047 -49301.4604 -27276.6315 310.8584 53.8518 67.8068 310876.6405 6.1937 6.6726 PRESSURE: 44960000 -26.7596 146.081 -320.022 146.081 -410.196 472.723 -320.022 472.723 -709.025 GPRESSURE: 44960000 -8.2224 200.872 -373.12 191.32 -371.929 447.734 -212.577 339.849 -595.783 PRESSAVG: 44960000 2.78437 -6.65 -21.1225 -6.65 13.0484 31.8945 -21.1225 31.8945 11.3856 GPRESSAVG: 44960000 2.63776 -5.69257 -21.1873 -6.56244 16.3596 30.3361 -20.6872 32.9376 9.47549 TIMING: 44960000 CPU: 34030.5, 0.00895465/step Wall: 34030.5, 0.00895464/step, 12.5365 hours remaining, 3756.468750 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: 44960000 1870.0479 10262.9112 6824.2061 73.5619 -67535.5619 -735.2826 0.0000 0.0000 21892.7190 -27347.3983 309.3771 -49240.1173 -27175.4702 309.7267 -381.9936 -325.3113 311812.6985 9.0728 9.4909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44960000 WRITING COORDINATES TO DCD FILE AT STEP 44960000 WRITING COORDINATES TO RESTART FILE AT STEP 44960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44960500 -262.34 -315.662 -322.911 -315.662 426.81 -179.31 -322.911 -179.31 155.247 GPRESSURE: 44960500 -154.931 -242.953 -361.684 -243.233 379.185 -42.3739 -328.17 -118.959 158.958 PRESSAVG: 44960500 -39.1497 -29.5042 57.372 -29.5042 21.1943 -25.1174 57.372 -25.1174 14.4322 GPRESSAVG: 44960500 -38.7046 -29.3392 60.9237 -32.1027 21.4143 -24.0469 56.1649 -24.4477 15.9332 TIMING: 44960500 CPU: 34035, 0.00898869/step Wall: 34035, 0.0089887/step, 12.5829 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44960500 1825.0043 10370.7672 6803.2556 67.0150 -67865.7334 -499.4879 0.0000 0.0000 21977.0793 -27322.0999 310.5692 -49299.1792 -27140.3658 310.3654 106.5724 127.7375 310449.1912 -1.1744 -0.4524 LDB: ============= START OF LOAD BALANCING ============== 34037 LDB: ============== END OF LOAD BALANCING =============== 34037 LDB: =============== DONE WITH MIGRATION ================ 34037 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34037.3 LDB: Largest compute 280 load 0.041068 is 13.6% of average load 0.301363 LDB: Average compute 0.011377 is 3.8% of average load 0.301363 LDB: TIME 34037.3 LOAD: AVG 0.301363 MAX 0.326176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34037.3 LOAD: AVG 0.301363 MAX 0.326176 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34037.3 LOAD: AVG 0.301363 MAX 0.318957 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34037.4 LDB: =============== DONE WITH MIGRATION ================ 34037.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44961000 -566.867 -250.638 192.812 -250.638 -255.277 124.793 192.812 124.793 -375.415 GPRESSURE: 44961000 -499.594 -179.13 57.5839 -413.979 -249.173 281.82 131.805 245.771 -387.729 PRESSAVG: 44961000 -43.6044 -16.3482 -2.25646 -16.3482 30.6032 42.8422 -2.25646 42.8422 32.8935 GPRESSAVG: 44961000 -41.8637 -16.8847 -4.5132 -15.5373 30.0981 43.2827 -2.39298 42.3499 32.3703 TIMING: 44961000 CPU: 34039.6, 0.00907928/step Wall: 34039.6, 0.00907927/step, 12.7085 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44961000 1873.2173 10278.6879 6833.6836 82.3879 -67622.8889 -763.8515 0.0000 0.0000 21871.1606 -27447.6032 309.0724 -49318.7637 -27276.1396 309.3026 -399.1862 -378.8318 312023.2432 6.6308 6.8682 PRESSURE: 44961500 177.655 162.088 237.386 162.088 -289.502 -52.7501 237.386 -52.7501 -1024.21 GPRESSURE: 44961500 96.2437 47.6056 80.0738 224.969 -130.695 158.833 259.351 -187.443 -1018.34 PRESSAVG: 44961500 -32.9192 0.394479 16.5523 0.394479 7.19951 1.62559 16.5523 1.62559 5.31428 GPRESSAVG: 44961500 -33.2888 -0.380296 18.3278 1.96498 8.81303 1.39758 19.7089 1.53736 5.31062 TIMING: 44961500 CPU: 34044.1, 0.0090485/step Wall: 34044.1, 0.0090485/step, 12.6641 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44961500 1859.6112 10323.8865 6860.3654 70.5128 -67633.3810 -679.0947 0.0000 0.0000 21997.4603 -27200.6394 310.8572 -49198.0998 -27037.6012 309.7272 -378.6856 -350.9299 311244.9155 -6.8018 -6.3884 PRESSURE: 44962000 -480.601 -123.3 -63.0311 -123.3 -468.587 173.103 -63.0311 173.103 -265.82 GPRESSURE: 44962000 -362.501 21.2602 278.761 -33.957 -403.256 59.0947 -106.281 157.338 -463.75 PRESSAVG: 44962000 -66.6649 -37.333 61.0228 -37.333 46.4171 64.1815 61.0228 64.1815 18.8904 GPRESSAVG: 44962000 -64.7015 -37.6957 59.933 -36.206 45.8757 64.9171 60.2644 63.5152 18.7856 TIMING: 44962000 CPU: 34048.6, 0.00900907/step Wall: 34048.6, 0.00900907/step, 12.6077 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44962000 1847.6461 10401.1690 6872.1003 82.9385 -67412.9949 -850.0262 0.0000 0.0000 21817.2351 -27241.9321 308.3104 -49059.1673 -27077.1274 310.4354 -405.0025 -409.8356 310397.4957 -0.4525 -0.0134 LDB: ============= START OF LOAD BALANCING ============== 34051.5 LDB: ============== END OF LOAD BALANCING =============== 34051.5 LDB: =============== DONE WITH MIGRATION ================ 34051.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34051.8 LDB: Largest compute 280 load 0.040039 is 13.3% of average load 0.301844 LDB: Average compute 0.011376 is 3.8% of average load 0.301844 LDB: TIME 34051.8 LOAD: AVG 0.301844 MAX 0.328346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34051.8 LOAD: AVG 0.301844 MAX 0.328346 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34051.8 LOAD: AVG 0.301844 MAX 0.319691 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34051.8 LDB: =============== DONE WITH MIGRATION ================ 34051.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44962500 24.9271 -19.1561 -92.4346 -19.1561 261.755 -80.8732 -92.4346 -80.8732 405.676 GPRESSURE: 44962500 157.121 -87.4732 12.418 41.707 308.007 -143.429 -21.2984 -196.351 301.608 PRESSAVG: 44962500 3.70996 4.13738 13.4368 4.13738 4.84909 2.84843 13.4368 2.84843 24.3599 GPRESSAVG: 44962500 4.14475 2.31438 14.9023 2.61061 5.93174 2.38888 12.5635 2.98323 23.4734 TIMING: 44962500 CPU: 34053.1, 0.00894565/step Wall: 34053.1, 0.00894565/step, 12.5177 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44962500 1859.5056 10368.2828 6768.3119 73.3958 -67944.2322 -561.9447 0.0000 0.0000 22022.2282 -27414.4527 311.2072 -49436.6808 -27237.7898 310.9155 230.7861 255.5787 310723.9814 10.9730 11.1833 PRESSURE: 44963000 213.493 -42.8522 -31.0933 -42.8522 -179.486 -33.2822 -31.0933 -33.2822 209.611 GPRESSURE: 44963000 220.192 -89.2363 15.6271 -10.3699 -173.929 34.6185 56.546 -107.506 237.541 PRESSAVG: 44963000 -25.1352 22.1364 16.8231 22.1364 56.0114 -15.8826 16.8231 -15.8826 5.47662 GPRESSAVG: 44963000 -22.9232 22.4813 17.9995 22.3606 54.3401 -15.6437 17.3926 -15.7463 4.56045 TIMING: 44963000 CPU: 34057.5, 0.00882532/step Wall: 34057.5, 0.00882532/step, 12.3481 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44963000 1841.8658 10413.1552 6892.0837 81.5060 -67990.1764 -643.1349 0.0000 0.0000 22016.4433 -27388.2574 311.1255 -49404.7007 -27222.0117 309.7397 81.2060 94.6014 308693.1756 12.1176 11.9924 PRESSURE: 44963500 81.4114 144.652 -224.194 144.652 275.808 -292.818 -224.194 -292.818 -145.493 GPRESSURE: 44963500 101.682 16.1841 -175.262 72.2471 299.541 -93.939 -8.16347 -360.774 -110.544 PRESSAVG: 44963500 -20.0609 -38.9671 32.6942 -38.9671 -12.9862 -13.5727 32.6942 -13.5727 -22.1246 GPRESSAVG: 44963500 -21.4598 -39.4955 31.6982 -40.9751 -11.249 -12.3726 33.2958 -15.9629 -22.6704 TIMING: 44963500 CPU: 34061.9, 0.00890499/step Wall: 34061.9, 0.00890499/step, 12.4583 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44963500 1940.1140 10346.7784 6869.6665 85.2605 -67933.1151 -514.2909 0.0000 0.0000 21915.7982 -27289.7884 309.7032 -49205.5866 -27119.2490 309.8758 70.5752 96.8930 309851.7754 -18.3906 -18.4598 LDB: ============= START OF LOAD BALANCING ============== 34065.7 LDB: ============== END OF LOAD BALANCING =============== 34065.7 LDB: =============== DONE WITH MIGRATION ================ 34065.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34066 LDB: Largest compute 280 load 0.041773 is 13.9% of average load 0.299575 LDB: Average compute 0.011330 is 3.8% of average load 0.299575 LDB: TIME 34066 LOAD: AVG 0.299575 MAX 0.327005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34066 LOAD: AVG 0.299575 MAX 0.327005 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34066 LOAD: AVG 0.299575 MAX 0.316722 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34066 LDB: =============== DONE WITH MIGRATION ================ 34066 Info: useSync: 1 useProxySync: 0 PRESSURE: 44964000 239.281 153.285 -323.043 153.285 -466.376 305.201 -323.043 305.201 -12.6497 GPRESSURE: 44964000 377.105 155.408 -338.641 -104.169 -417.862 254.803 -192.524 250.413 -118.325 PRESSAVG: 44964000 -9.07901 -29.2854 -46.5673 -29.2854 -37.8945 3.6863 -46.5673 3.6863 -15.9518 GPRESSAVG: 44964000 -8.73285 -28.9841 -46.7819 -28.6636 -39.4156 3.22037 -48.3229 4.97662 -13.3982 TIMING: 44964000 CPU: 34066.4, 0.0088996/step Wall: 34066.4, 0.0088996/step, 12.4495 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44964000 1881.8337 10420.0712 6847.1639 80.3826 -67658.3188 -681.4060 0.0000 0.0000 22135.4965 -26974.7769 312.8079 -49110.2733 -26805.5525 311.3708 -79.9151 -53.0273 311053.7518 -20.9751 -20.5155 PRESSURE: 44964500 -503.754 370.644 -151.242 370.644 -383.981 -54.8678 -151.242 -54.8678 -223.053 GPRESSURE: 44964500 -539.535 243.471 -125.874 339.778 -259.561 -24.3779 -233.506 -204.437 -282.367 PRESSAVG: 44964500 -30.1533 -16.3117 6.27343 -16.3117 49.886 16.9562 6.27343 16.9562 -13.1543 GPRESSAVG: 44964500 -29.4603 -17.2439 6.17064 -15.1696 52.0971 20.2051 6.55626 14.0692 -13.6772 TIMING: 44964500 CPU: 34070.8, 0.00891015/step Wall: 34070.8, 0.00891015/step, 12.4631 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44964500 1903.1814 10420.7832 6833.9069 83.6048 -67812.4029 -636.4803 0.0000 0.0000 22018.4762 -27188.9308 311.1542 -49207.4070 -27017.7111 311.2075 -370.2627 -360.4878 310660.0831 2.1928 2.9866 PRESSURE: 44965000 -474.743 -184.75 80.2255 -184.75 -667.479 191.434 80.2255 191.434 882.315 GPRESSURE: 44965000 -366.005 -19.8728 -5.23717 -77.8019 -549.2 -3.39185 -2.80903 133.294 732.574 PRESSAVG: 44965000 -13.6685 22.531 9.09473 22.531 30.0835 -25.7782 9.09473 -25.7782 -39.7454 GPRESSAVG: 44965000 -12.4801 24.3199 11.1369 22.9855 30.3649 -26.5891 8.55547 -25.9114 -39.6191 TIMING: 44965000 CPU: 34075.3, 0.00897681/step Wall: 34075.3, 0.00897681/step, 12.5551 hours remaining, 3756.468750 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: 44965000 1869.4584 10321.1065 6914.8943 81.8047 -67792.0437 -650.8079 0.0000 0.0000 22027.6788 -27227.9088 311.2843 -49255.5877 -27051.4233 309.9791 -86.6355 -60.8767 310451.0383 -7.7768 -7.2448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44965000 WRITING COORDINATES TO DCD FILE AT STEP 44965000 WRITING COORDINATES TO RESTART FILE AT STEP 44965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44965000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34080 LDB: ============== END OF LOAD BALANCING =============== 34080 LDB: =============== DONE WITH MIGRATION ================ 34080 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34080.3 LDB: Largest compute 280 load 0.037688 is 12.5% of average load 0.300652 LDB: Average compute 0.011356 is 3.8% of average load 0.300652 LDB: TIME 34080.3 LOAD: AVG 0.300652 MAX 0.328037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34080.4 LOAD: AVG 0.300652 MAX 0.328037 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34080.4 LOAD: AVG 0.300652 MAX 0.318605 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34080.4 LDB: =============== DONE WITH MIGRATION ================ 34080.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44965500 29.6731 -67.9728 -328.808 -67.9728 287.696 -468.862 -328.808 -468.862 -26.1678 GPRESSURE: 44965500 -18.3707 73.8987 -434.041 -168.108 297.066 -281.08 -274.756 -462.231 82.2185 PRESSAVG: 44965500 -81.4138 -2.22613 112.284 -2.22613 73.408 -1.75517 112.284 -1.75517 5.14311 GPRESSAVG: 44965500 -80.146 -0.587913 110.7 -0.827009 72.7547 -0.396826 114.67 -2.70846 4.0791 TIMING: 44965500 CPU: 34079.8, 0.00902616/step Wall: 34079.8, 0.00902616/step, 12.6228 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44965500 1839.6392 10316.9479 6778.5785 95.0901 -67704.3471 -642.1021 0.0000 0.0000 21908.8612 -27407.3323 309.6052 -49316.1934 -27233.9461 309.9743 97.0670 120.3044 310904.1256 -0.9542 -1.1040 PRESSURE: 44966000 -105.057 -318.809 -21.362 -318.809 -36.9409 190.82 -21.362 190.82 -35.9652 GPRESSURE: 44966000 -164.421 -326.156 -185.423 -390.218 127.621 347.31 2.5363 348.798 -89.8981 PRESSAVG: 44966000 -5.88588 41.6615 -61.4756 41.6615 46.9476 -10.1927 -61.4756 -10.1927 5.06021 GPRESSAVG: 44966000 -5.65042 39.5099 -60.7532 41.8188 47.3256 -12.0287 -62.13 -8.76177 4.05157 TIMING: 44966000 CPU: 34084.3, 0.00899033/step Wall: 34084.3, 0.00899033/step, 12.5715 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44966000 1850.2546 10339.2343 6852.7718 77.5239 -67912.7750 -593.9786 0.0000 0.0000 21914.3464 -27472.6226 309.6827 -49386.9690 -27297.2637 309.2438 -59.3209 -42.2328 309810.6074 15.3740 15.2423 PRESSURE: 44966500 558.114 113.809 67.0738 113.809 -499.615 -266.879 67.0738 -266.879 -453.187 GPRESSURE: 44966500 701.837 160.072 38.0871 14.8389 -616.475 -94.4464 -44.4385 -302.095 -378.91 PRESSAVG: 44966500 -33.6568 62.4095 20.5371 62.4095 -22.4976 24.2149 20.5371 24.2149 15.2148 GPRESSAVG: 44966500 -32.4164 62.6873 20.6867 61.7389 -23.2232 24.5109 19.3975 24.6779 16.1738 TIMING: 44966500 CPU: 34088.8, 0.00901984/step Wall: 34088.8, 0.00901984/step, 12.6115 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44966500 1867.6537 10287.0878 6830.7771 74.8411 -67963.0372 -551.8704 0.0000 0.0000 21836.9259 -27617.6220 308.5886 -49454.5479 -27443.0344 308.8204 -131.5624 -97.8495 311294.5643 -13.6466 -13.1553 LDB: ============= START OF LOAD BALANCING ============== 34094.4 LDB: ============== END OF LOAD BALANCING =============== 34094.4 LDB: =============== DONE WITH MIGRATION ================ 34094.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34094.8 LDB: Largest compute 2505 load 0.038078 is 12.7% of average load 0.300699 LDB: Average compute 0.011346 is 3.8% of average load 0.300699 LDB: TIME 34094.8 LOAD: AVG 0.300699 MAX 0.333514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34094.8 LOAD: AVG 0.300699 MAX 0.333514 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34094.8 LOAD: AVG 0.300699 MAX 0.318685 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34094.8 LDB: =============== DONE WITH MIGRATION ================ 34094.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44967000 -31.4959 -53.8478 223.292 -53.8478 -16.6006 -122.234 223.292 -122.234 756.062 GPRESSURE: 44967000 33.2654 35.2614 359.227 8.06568 72.9074 -268.96 218.695 -16.801 687.697 PRESSAVG: 44967000 -2.1398 7.43096 -21.4771 7.43096 -6.5833 -3.75899 -21.4771 -3.75899 -20.1968 GPRESSAVG: 44967000 -3.42576 6.7346 -21.4176 7.35421 -6.50596 -2.75983 -20.7467 -4.39846 -20.5105 TIMING: 44967000 CPU: 34093.4, 0.00902179/step Wall: 34093.4, 0.00902179/step, 12.613 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44967000 1838.5145 10209.7158 6792.5709 86.2537 -67848.5971 -622.8828 0.0000 0.0000 21962.4119 -27582.0132 310.3619 -49544.4251 -27417.3489 308.1935 235.9886 264.6234 310564.1475 -9.6400 -10.1474 PRESSURE: 44967500 291.855 156.322 96.0813 156.322 -104.581 50.8464 96.0813 50.8464 103.904 GPRESSURE: 44967500 458.033 57.3454 69.9619 89.913 -202.603 117.252 189.848 363.309 88.9001 PRESSAVG: 44967500 -41.8501 27.0439 15.8713 27.0439 82.5522 14.9572 15.8713 14.9572 -25.5365 GPRESSAVG: 44967500 -42.2681 25.9737 15.2462 25.6091 82.5468 15.0166 16.0799 15.4061 -25.0715 TIMING: 44967500 CPU: 34097.8, 0.00891619/step Wall: 34097.8, 0.00891619/step, 12.4641 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44967500 1900.6807 10380.5708 6855.6782 84.4962 -68257.1839 -368.1011 0.0000 0.0000 21938.3914 -27465.4677 310.0225 -49403.8591 -27296.9239 308.1358 97.0596 114.7767 309154.3142 5.0552 5.0691 PRESSURE: 44968000 32.0318 124.546 -98.9989 124.546 350.44 -16.3542 -98.9989 -16.3542 -122.809 GPRESSURE: 44968000 -80.7422 41.5004 -58.2424 139.718 514.86 -161.963 -358.864 -156.651 -117.625 PRESSAVG: 44968000 -18.5836 6.95712 -22.5537 6.95712 64.8691 -23.0542 -22.5537 -23.0542 22.8695 GPRESSAVG: 44968000 -16.8055 4.58331 -22.2484 7.32837 63.0307 -24.5078 -22.578 -23.7011 23.2129 TIMING: 44968000 CPU: 34102.3, 0.00897729/step Wall: 34102.3, 0.00897729/step, 12.5483 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44968000 1867.4860 10478.0147 6893.3705 84.3142 -67814.8932 -714.8834 0.0000 0.0000 22018.2024 -27188.3887 311.1503 -49206.5912 -27017.1630 310.3135 86.5544 105.4977 310371.4748 23.0517 23.1460 PRESSURE: 44968500 444.047 -81.0807 -111.566 -81.0807 131.924 44.9 -111.566 44.9 459.361 GPRESSURE: 44968500 435.305 106.007 -290.733 69.4183 238.52 161.129 -55.4214 46.2905 402.442 PRESSAVG: 44968500 1.85173 -5.62479 30.1496 -5.62479 9.88325 52.7467 30.1496 52.7467 -15.3333 GPRESSAVG: 44968500 2.49795 -5.34989 29.728 -6.53786 9.42455 51.6958 30.8428 52.0521 -17.0018 TIMING: 44968500 CPU: 34106.7, 0.00885883/step Wall: 34106.7, 0.00885883/step, 12.3814 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44968500 1886.7715 10405.1131 6866.4280 81.4570 -67624.8678 -576.7982 0.0000 0.0000 22049.8699 -26912.0266 311.5978 -48961.8965 -26730.8878 312.0741 345.1106 358.7556 311612.8592 -1.1994 -1.6931 LDB: ============= START OF LOAD BALANCING ============== 34108.7 LDB: ============== END OF LOAD BALANCING =============== 34108.7 LDB: =============== DONE WITH MIGRATION ================ 34108.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34109 LDB: Largest compute 280 load 0.037686 is 12.5% of average load 0.300644 LDB: Average compute 0.011335 is 3.8% of average load 0.300644 LDB: TIME 34109 LOAD: AVG 0.300644 MAX 0.323133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34109.1 LOAD: AVG 0.300644 MAX 0.323133 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34109.1 LOAD: AVG 0.300644 MAX 0.31861 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34109.1 LDB: =============== DONE WITH MIGRATION ================ 34109.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44969000 747.411 25.6707 123.243 25.6707 -280.509 -23.6036 123.243 -23.6036 2.10915 GPRESSURE: 44969000 794.705 98.9631 -8.77023 124.497 -107.852 -45.8704 -35.1056 -146.114 -98.1339 PRESSAVG: 44969000 47.2799 -8.52907 22.4335 -8.52907 -87.1676 -11.4987 22.4335 -11.4987 -7.41579 GPRESSAVG: 44969000 46.4724 -5.56139 23.9095 -9.20132 -87.2112 -11.7228 22.4748 -12.2123 -8.30024 TIMING: 44969000 CPU: 34111.2, 0.00899888/step Wall: 34111.2, 0.00899888/step, 12.5759 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44969000 1890.8858 10427.4264 6880.6726 85.9521 -67702.6416 -538.5061 0.0000 0.0000 22005.3853 -26950.8255 310.9692 -48956.2108 -26784.9403 311.1682 156.3371 196.2399 312432.8105 -15.7678 -16.3463 PRESSURE: 44969500 142.402 90.208 54.8503 90.208 -130.557 -335.249 54.8503 -335.249 81.1999 GPRESSURE: 44969500 140.869 -189.439 1.08946 84.6154 -151.19 -437.948 260.373 -326.826 170.322 PRESSAVG: 44969500 61.0543 4.45883 -3.17764 4.45883 -13.5732 87.3397 -3.17764 87.3397 29.5714 GPRESSAVG: 44969500 60.5116 5.77798 -2.32216 3.23127 -14.1168 86.8108 -2.35122 88.5689 30.7692 TIMING: 44969500 CPU: 34115.7, 0.00901127/step Wall: 34115.7, 0.00901127/step, 12.592 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44969500 1903.9347 10348.4278 6858.6500 98.0793 -67938.1094 -505.8569 0.0000 0.0000 21906.8360 -27328.0384 309.5766 -49234.8744 -27149.8723 311.3847 31.0151 53.3338 310015.7808 25.6842 25.7213 PRESSURE: 44970000 60.6884 -75.1801 109.379 -75.1801 161.6 -230.509 109.379 -230.509 37.7695 GPRESSURE: 44970000 -93.9902 -240.18 -54.2581 192.856 297.665 -287.319 199.737 -17.0938 63.6377 PRESSAVG: 44970000 -26.0399 12.6356 -87.5481 12.6356 8.8357 109.277 -87.5481 109.277 -1.03471 GPRESSAVG: 44970000 -25.1765 11.563 -89.4723 13.983 9.83136 109.383 -86.4864 111.416 -0.621758 TIMING: 44970000 CPU: 34120.2, 0.00899383/step Wall: 34120.2, 0.00899383/step, 12.5664 hours remaining, 3756.468750 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: 44970000 1876.5284 10355.7539 6795.1882 84.0373 -67998.6398 -439.7321 0.0000 0.0000 21793.0335 -27533.8305 307.9684 -49326.8640 -27366.6303 308.9335 86.6860 89.1042 311372.4214 -6.0796 -5.3223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44970000 WRITING COORDINATES TO DCD FILE AT STEP 44970000 WRITING COORDINATES TO RESTART FILE AT STEP 44970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44970000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34123.1 LDB: ============== END OF LOAD BALANCING =============== 34123.1 LDB: =============== DONE WITH MIGRATION ================ 34123.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34123.5 LDB: Largest compute 280 load 0.041145 is 13.7% of average load 0.300138 LDB: Average compute 0.011303 is 3.8% of average load 0.300138 LDB: TIME 34123.5 LOAD: AVG 0.300138 MAX 0.324151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34123.5 LOAD: AVG 0.300138 MAX 0.324151 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34123.5 LOAD: AVG 0.300138 MAX 0.318137 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34123.5 LDB: =============== DONE WITH MIGRATION ================ 34123.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44970500 371.535 -24.6123 -173.692 -24.6123 -350.018 350.764 -173.692 350.764 -670.269 GPRESSURE: 44970500 236.508 -49.6818 -214.173 -93.3617 -298.076 307.154 -379.46 261.229 -537.646 PRESSAVG: 44970500 2.18974 -6.58965 -2.9148 -6.58965 -23.7365 31.3733 -2.9148 31.3733 -29.9556 GPRESSAVG: 44970500 4.69418 -8.72027 -3.34147 -7.91392 -25.3251 31.7099 -3.50571 28.4278 -30.9549 TIMING: 44970500 CPU: 34124.7, 0.00902406/step Wall: 34124.7, 0.00902406/step, 12.6074 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44970500 1889.0261 10290.7639 6829.4501 93.9288 -67659.4338 -722.0782 0.0000 0.0000 22033.8659 -27244.4773 311.3717 -49278.3432 -27063.7775 309.8750 -216.2504 -199.7381 311667.6797 -17.1674 -17.1953 PRESSURE: 44971000 -58.5593 173.538 -117.923 173.538 -218.958 100.576 -117.923 100.576 503.254 GPRESSURE: 44971000 -45.6801 74.9201 -298.172 123.317 -200.828 234.368 -125.158 145.899 466.456 PRESSAVG: 44971000 -35.4314 21.9875 31.6954 21.9875 2.80648 31.0809 31.6954 31.0809 26.7472 GPRESSAVG: 44971000 -35.2938 24.0629 32.0647 22.3447 4.63668 31.2552 31.5012 33.3591 25.7374 TIMING: 44971000 CPU: 34129.2, 0.00892082/step Wall: 34129.2, 0.00892082/step, 12.4619 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44971000 1850.8400 10592.4712 6817.3143 82.9535 -67950.8100 -464.9288 0.0000 0.0000 22099.6017 -26972.5579 312.3006 -49072.1597 -26793.8961 311.2545 75.2458 73.3157 312224.6784 -1.9592 -1.6399 PRESSURE: 44971500 -264.091 -259.807 -114.558 -259.807 -69.0799 158.021 -114.558 158.021 106.063 GPRESSURE: 44971500 -300.294 -266.369 -111.153 -395.099 -77.3182 69.7306 -52.1525 -35.7576 221.946 PRESSAVG: 44971500 0.227155 11.2955 20.7918 11.2955 -7.47626 16.732 20.7918 16.732 26.4351 GPRESSAVG: 44971500 -2.09427 12.6949 20.5662 10.056 -6.42444 17.0285 21.1731 14.9576 25.3953 TIMING: 44971500 CPU: 34133.7, 0.0089867/step Wall: 34133.7, 0.0089867/step, 12.5527 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44971500 1905.5849 10398.1389 6847.9145 93.5106 -67695.6054 -575.6912 0.0000 0.0000 21958.7525 -27067.3953 310.3102 -49026.1478 -26889.8787 311.2400 -75.7026 -51.8888 311091.2189 6.3953 5.6255 LDB: ============= START OF LOAD BALANCING ============== 34137.4 LDB: ============== END OF LOAD BALANCING =============== 34137.4 LDB: =============== DONE WITH MIGRATION ================ 34137.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34137.8 LDB: Largest compute 280 load 0.043708 is 14.6% of average load 0.300392 LDB: Average compute 0.011326 is 3.8% of average load 0.300392 LDB: TIME 34137.8 LOAD: AVG 0.300392 MAX 0.331436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34137.8 LOAD: AVG 0.300392 MAX 0.331436 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34137.8 LOAD: AVG 0.300392 MAX 0.316813 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34137.8 LDB: =============== DONE WITH MIGRATION ================ 34137.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44972000 -507.288 -56.9931 19.4372 -56.9931 -499.575 -89.772 19.4372 -89.772 -21.5654 GPRESSURE: 44972000 -526.182 -100.518 111.632 -52.3175 -350.736 -144.613 234.454 -66.698 -62.702 PRESSAVG: 44972000 16.3484 11.7775 -53.6075 11.7775 -65.5384 35.1936 -53.6075 35.1936 12.3305 GPRESSAVG: 44972000 17.338 12.7165 -53.7735 11.6995 -64.3244 35.5065 -55.1233 37.5729 12.1224 TIMING: 44972000 CPU: 34138.2, 0.00895914/step Wall: 34138.2, 0.00895914/step, 12.5129 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44972000 1834.8717 10286.8015 6824.0170 88.0335 -67804.6753 -597.8182 0.0000 0.0000 21941.1919 -27427.5778 310.0621 -49368.7698 -27252.3254 310.0095 -342.8096 -313.2067 312183.8153 -12.2865 -11.6213 PRESSURE: 44972500 -136.846 112.83 -210.351 112.83 -558.656 193.19 -210.351 193.19 284.955 GPRESSURE: 44972500 -57.296 199.406 -206.85 79.6694 -483.434 143.339 -78.5111 140.068 174.928 PRESSAVG: 44972500 4.20009 51.3578 -26.4311 51.3578 26.5464 50.3608 -26.4311 50.3608 15.5475 GPRESSAVG: 44972500 5.00299 51.1667 -28.087 51.5533 27.5337 50.234 -24.5024 48.2626 15.718 TIMING: 44972500 CPU: 34142.7, 0.00902596/step Wall: 34142.7, 0.00902596/step, 12.605 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44972500 1891.1279 10273.1426 6825.1393 81.9179 -67732.5488 -618.4446 0.0000 0.0000 21853.6225 -27426.0433 308.8246 -49279.6657 -27254.9743 309.4987 -136.8488 -121.9339 312265.4419 15.4313 16.0849 PRESSURE: 44973000 -668.175 334.129 -282.902 334.129 -180.338 -169.107 -282.902 -169.107 -636.539 GPRESSURE: 44973000 -472.337 134.718 -220.36 67.1333 -209.358 -179.61 -149.511 -32.4516 -711.47 PRESSAVG: 44973000 -10.4774 71.9545 -50.325 71.9545 18.0809 -20.8484 -50.325 -20.8484 -12.5594 GPRESSAVG: 44973000 -9.02958 71.5338 -49.8272 72.3302 15.0894 -21.835 -49.194 -19.8393 -11.4305 TIMING: 44973000 CPU: 34147.2, 0.00895321/step Wall: 34147.2, 0.00895321/step, 12.5022 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44973000 1910.7369 10418.4546 6851.9462 75.3549 -67793.9455 -584.0021 0.0000 0.0000 21996.4799 -27124.9752 310.8434 -49121.4551 -26961.4903 310.1094 -495.0174 -464.3884 312777.7084 -1.6520 -1.7902 LDB: ============= START OF LOAD BALANCING ============== 34151.8 LDB: ============== END OF LOAD BALANCING =============== 34151.8 LDB: =============== DONE WITH MIGRATION ================ 34151.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34152.2 LDB: Largest compute 280 load 0.038200 is 12.7% of average load 0.301158 LDB: Average compute 0.011312 is 3.8% of average load 0.301158 LDB: TIME 34152.2 LOAD: AVG 0.301158 MAX 0.322152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34152.2 LOAD: AVG 0.301158 MAX 0.322152 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34152.2 LOAD: AVG 0.301158 MAX 0.31897 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34152.2 LDB: =============== DONE WITH MIGRATION ================ 34152.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44973500 402.31 75.1345 -295.631 75.1345 289.242 -179.281 -295.631 -179.281 -74.7736 GPRESSURE: 44973500 270.138 5.16715 -435.174 1.13192 351.278 -174.335 -146.274 -303.746 63.8552 PRESSAVG: 44973500 54.3459 83.9409 -6.69087 83.9409 0.319452 8.34839 -6.69087 8.34839 -39.1448 GPRESSAVG: 44973500 55.2429 82.1172 -5.58626 84.3893 0.0383025 6.58673 -8.38581 7.32008 -39.0913 TIMING: 44973500 CPU: 34151.7, 0.00901679/step Wall: 34151.7, 0.00901679/step, 12.5897 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44973500 1806.9641 10273.3228 6854.1747 96.0982 -67884.0250 -544.8770 0.0000 0.0000 22116.1560 -27282.1862 312.5346 -49398.3422 -27101.7999 311.4360 205.5926 228.4240 311517.0019 5.1735 5.3966 PRESSURE: 44974000 -204.567 -94.1447 -78.7631 -94.1447 11.378 -415.758 -78.7631 -415.758 7.59968 GPRESSURE: 44974000 -183.154 -221.54 -72.2439 -73.6601 142.399 -337.656 83.5817 -337.686 -69.3471 PRESSAVG: 44974000 4.86597 40.063 -2.72577 40.063 34.0332 -27.241 -2.72577 -27.241 -1.63347 GPRESSAVG: 44974000 3.82257 41.1333 -3.84426 39.5119 35.1152 -26.0699 -1.78895 -29.7705 -2.21755 TIMING: 44974000 CPU: 34156.2, 0.00899822/step Wall: 34156.2, 0.00899822/step, 12.5625 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44974000 1849.8313 10330.4167 6813.6532 79.8536 -68008.2825 -456.9616 0.0000 0.0000 21883.5327 -27507.9568 309.2472 -49391.4894 -27337.0208 309.6085 -61.8632 -36.7005 310997.0330 12.4219 12.2401 PRESSURE: 44974500 -361.345 250.898 347.473 250.898 -508.841 -9.52096 347.473 -9.52096 -41.7722 GPRESSURE: 44974500 -193.816 -50.9064 327.381 115.685 -522.98 19.734 61.9944 72.9422 -91.8452 PRESSAVG: 44974500 -55.6957 73.1879 -7.04203 73.1879 42.1447 21.8583 -7.04203 21.8583 -46.8398 GPRESSAVG: 44974500 -55.615 72.7909 -5.97154 73.0373 43.7448 21.3282 -9.52568 20.8822 -46.6113 TIMING: 44974500 CPU: 34160.7, 0.00895625/step Wall: 34160.7, 0.00895625/step, 12.5027 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44974500 1894.8352 10305.6758 6805.8140 78.5563 -67626.5351 -681.0149 0.0000 0.0000 21919.3628 -27303.3059 309.7536 -49222.6687 -27128.2832 308.9307 -303.9862 -269.5470 312262.5622 -20.1303 -19.4939 LDB: ============= START OF LOAD BALANCING ============== 34166.2 LDB: ============== END OF LOAD BALANCING =============== 34166.2 LDB: =============== DONE WITH MIGRATION ================ 34166.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34166.5 LDB: Largest compute 280 load 0.038264 is 12.7% of average load 0.301604 LDB: Average compute 0.011365 is 3.8% of average load 0.301604 LDB: TIME 34166.5 LOAD: AVG 0.301604 MAX 0.324453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34166.5 LOAD: AVG 0.301604 MAX 0.324453 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34166.5 LOAD: AVG 0.301604 MAX 0.318867 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34166.5 LDB: =============== DONE WITH MIGRATION ================ 34166.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44975000 -34.4713 645.652 44.3291 645.652 290.411 132.518 44.3291 132.518 -182.291 GPRESSURE: 44975000 97.0802 391.209 78.5049 692.04 222.817 95.7889 -23.1496 70.5468 -147.015 PRESSAVG: 44975000 -35.4271 5.07026 19.1364 5.07026 60.7062 39.0453 19.1364 39.0453 -24.5363 GPRESSAVG: 44975000 -35.5154 4.63752 20.1949 5.24395 60.2341 39.5369 21.4623 38.8928 -22.4065 TIMING: 44975000 CPU: 34165.1, 0.00895698/step Wall: 34165.1, 0.00895698/step, 12.5024 hours remaining, 3756.468750 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: 44975000 1831.8909 10413.3828 6782.9547 98.8100 -67423.4859 -765.5352 0.0000 0.0000 21971.1670 -27090.8157 310.4857 -49061.9826 -26917.6558 310.3187 24.5496 57.6274 311489.1640 0.2476 0.7707 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44975000 WRITING COORDINATES TO DCD FILE AT STEP 44975000 WRITING COORDINATES TO RESTART FILE AT STEP 44975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44975500 -550.94 -272.687 -348.077 -272.687 -536.36 -121.312 -348.077 -121.312 206.427 GPRESSURE: 44975500 -516.794 -194.742 -314.009 -160.849 -436.33 -197.914 -219.2 70.83 171.213 PRESSAVG: 44975500 -22.6062 30.6963 9.48903 30.6963 19.905 -30.2051 9.48903 -30.2051 -37.9403 GPRESSAVG: 44975500 -24.1917 32.4099 9.18843 31.6155 20.831 -30.7466 9.21046 -28.3059 -38.8744 TIMING: 44975500 CPU: 34169.6, 0.00898666/step Wall: 34169.6, 0.00898666/step, 12.5426 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44975500 1888.4907 10323.0604 6802.9929 70.0007 -67524.4787 -659.0004 0.0000 0.0000 22012.5588 -27086.3756 311.0706 -49098.9344 -26910.4265 310.7116 -293.6242 -260.6370 312940.1032 -13.5472 -14.0784 PRESSURE: 44976000 -171.239 52.2879 498.274 52.2879 -2.51633 -258.799 498.274 -258.799 43.0147 GPRESSURE: 44976000 -58.9216 220.133 383.275 -89.652 -0.36975 -193.138 426.904 -169.526 34.6908 PRESSAVG: 44976000 57.5086 25.203 56.9719 25.203 -67.8462 15.3834 56.9719 15.3834 -21.8853 GPRESSAVG: 44976000 58.677 26.9899 54.5734 26.4776 -66.6371 15.9507 58.8891 14.0792 -20.7023 TIMING: 44976000 CPU: 34174.1, 0.00892225/step Wall: 34174.1, 0.00892225/step, 12.4515 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44976000 1894.9502 10256.2363 6814.3195 75.7897 -67484.1418 -637.6620 0.0000 0.0000 21920.4974 -27160.0108 309.7696 -49080.5082 -26981.5945 311.0483 -43.5802 -8.2002 312111.4820 -10.7410 -9.5541 PRESSURE: 44976500 308.468 21.8077 226.703 21.8077 729.998 66.6249 226.703 66.6249 -482.041 GPRESSURE: 44976500 414.515 273.622 231.98 -59.1262 450.053 254.476 102.684 -65.1462 -313.955 PRESSAVG: 44976500 13.0343 -37.2026 74.8356 -37.2026 21.4878 -71.799 74.8356 -71.799 14.9755 GPRESSAVG: 44976500 12.5571 -38.4486 77.0992 -35.7024 22.893 -72.9836 74.1384 -72.0557 15.7159 TIMING: 44976500 CPU: 34178.5, 0.00890722/step Wall: 34178.5, 0.00890722/step, 12.4293 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44976500 1884.3008 10356.0652 6810.8554 86.0248 -67602.6136 -685.7389 0.0000 0.0000 21920.5172 -27230.5892 309.7699 -49151.1064 -27065.7251 311.4400 185.4748 183.5375 311906.0845 16.4992 17.0553 LDB: ============= START OF LOAD BALANCING ============== 34180.5 LDB: ============== END OF LOAD BALANCING =============== 34180.5 LDB: =============== DONE WITH MIGRATION ================ 34180.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34180.8 LDB: Largest compute 280 load 0.039753 is 13.2% of average load 0.300173 LDB: Average compute 0.011303 is 3.8% of average load 0.300173 LDB: TIME 34180.9 LOAD: AVG 0.300173 MAX 0.327123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34180.9 LOAD: AVG 0.300173 MAX 0.327123 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34180.9 LOAD: AVG 0.300173 MAX 0.318087 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34180.9 LDB: =============== DONE WITH MIGRATION ================ 34180.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44977000 454.57 -45.0227 399.782 -45.0227 133.059 -66.5165 399.782 -66.5165 392.79 GPRESSURE: 44977000 635.014 -346.223 355.123 -29.0581 178.228 -161.939 417.701 -78.9021 210.899 PRESSAVG: 44977000 1.65439 55.3396 105.014 55.3396 14.8476 72.1691 105.014 72.1691 -24.4833 GPRESSAVG: 44977000 3.17925 53.5454 103.546 51.0823 14.2527 72.5946 107.658 73.3593 -27.0841 TIMING: 44977000 CPU: 34183, 0.00891413/step Wall: 34183, 0.00891413/step, 12.4377 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44977000 1830.2229 10247.4238 6830.9204 87.5693 -68012.4088 -271.5013 0.0000 0.0000 22013.8342 -27273.9395 311.0886 -49287.7737 -27093.8474 310.8352 326.8061 341.3805 311423.7528 -2.6604 -3.2174 PRESSURE: 44977500 -559.658 290.19 -203.207 290.19 -224.466 -317.498 -203.207 -317.498 -117.417 GPRESSURE: 44977500 -514.609 112.027 -280.749 345.424 -347.02 -243.816 -282.723 -387.382 -64.9297 PRESSAVG: 44977500 47.1349 42.3382 70.95 42.3382 -19.782 -45.2703 70.95 -45.2703 -41.0407 GPRESSAVG: 44977500 47.226 42.0674 69.8479 42.8778 -20.2206 -44.9447 69.6333 -44.3593 -39.6802 TIMING: 44977500 CPU: 34187.5, 0.00892755/step Wall: 34187.5, 0.00892755/step, 12.4552 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44977500 1926.2914 10541.2317 6860.0498 85.9420 -67738.4836 -717.4852 0.0000 0.0000 21860.7389 -27181.7149 308.9251 -49042.4538 -27022.4461 309.7710 -300.5136 -308.8528 310999.8636 -4.5626 -4.2249 PRESSURE: 44978000 -234.553 263.991 268.651 263.991 -129.924 -330.485 268.651 -330.485 -417.396 GPRESSURE: 44978000 -145.709 363.356 272.94 496.544 -86.7962 -279.592 410.172 -360.791 -506.089 PRESSAVG: 44978000 -59.2715 53.8817 82.3255 53.8817 -22.2201 -0.69035 82.3255 -0.69035 -7.06914 GPRESSAVG: 44978000 -60.1322 52.6298 82.4691 51.5515 -22.0996 -1.31799 82.2654 -0.438919 -6.24819 TIMING: 44978000 CPU: 34191.9, 0.00896004/step Wall: 34191.9, 0.00896004/step, 12.4993 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44978000 1933.0233 10315.9207 6833.3619 96.0768 -67728.0103 -610.6113 0.0000 0.0000 21852.3817 -27307.8571 308.8070 -49160.2388 -27140.1358 309.8257 -260.6245 -246.1982 312149.3098 -29.5202 -29.4933 LDB: ============= START OF LOAD BALANCING ============== 34194.8 LDB: ============== END OF LOAD BALANCING =============== 34194.8 LDB: =============== DONE WITH MIGRATION ================ 34194.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34195.2 LDB: Largest compute 280 load 0.038788 is 12.9% of average load 0.300866 LDB: Average compute 0.011337 is 3.8% of average load 0.300866 LDB: TIME 34195.2 LOAD: AVG 0.300866 MAX 0.326879 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34195.2 LOAD: AVG 0.300866 MAX 0.326879 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34195.2 LOAD: AVG 0.300866 MAX 0.318499 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34195.2 LDB: =============== DONE WITH MIGRATION ================ 34195.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44978500 394.931 -76.8129 -48.0373 -76.8129 -504.487 158.932 -48.0373 158.932 -179.52 GPRESSURE: 44978500 389.707 64.486 -354.564 -226.746 -499.579 116.818 -47.1844 156.38 -214.363 PRESSAVG: 44978500 -13.1711 -0.822668 2.07486 -0.822668 12.7479 -17.8131 2.07486 -17.8131 29.406 GPRESSAVG: 44978500 -13.1262 -0.400888 0.827866 0.293364 15.8063 -16.6299 -1.18166 -17.1471 30.0862 TIMING: 44978500 CPU: 34196.4, 0.00893842/step Wall: 34196.4, 0.00893842/step, 12.4679 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44978500 1872.9333 10284.7822 6840.1742 78.8438 -67601.7838 -738.6719 0.0000 0.0000 21816.5507 -27447.1715 308.3007 -49263.7223 -27279.2285 309.8993 -96.3587 -108.0786 310214.1197 9.6610 10.9221 PRESSURE: 44979000 231.423 -53.5649 21.1685 -53.5649 -79.91 -162.616 21.1685 -162.616 -330.594 GPRESSURE: 44979000 271.78 -1.01129 -28.7945 -57.3697 -73.3587 -130.224 169.949 -196.319 -369.467 PRESSAVG: 44979000 33.7124 3.64408 29.603 3.64408 -3.34294 29.7625 29.603 29.7625 21.0755 GPRESSAVG: 44979000 33.9481 2.93085 27.9768 3.0268 -3.25501 28.7619 31.6168 28.5546 20.666 TIMING: 44979000 CPU: 34200.9, 0.00894398/step Wall: 34200.9, 0.00894398/step, 12.4744 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44979000 1858.8360 10297.3020 6807.9450 70.3281 -67522.7141 -763.1149 0.0000 0.0000 21899.4741 -27351.9438 309.4725 -49251.4179 -27178.8828 309.1722 -59.6936 -57.0154 311244.6772 17.1483 17.1197 PRESSURE: 44979500 -520.807 66.1955 27.9988 66.1955 -291.332 35.5688 27.9988 35.5688 676.098 GPRESSURE: 44979500 -505.72 143.528 193.55 281.205 -168.999 -15.2546 -169.888 65.7056 625.192 PRESSAVG: 44979500 26.5155 26.7936 32.1674 26.7936 -43.5939 39.1501 32.1674 39.1501 -0.628538 GPRESSAVG: 44979500 26.702 27.9947 34.7829 27.3033 -43.5427 38.1912 30.5574 40.6886 -0.180632 TIMING: 44979500 CPU: 34205.4, 0.00892903/step Wall: 34205.4, 0.00892903/step, 12.4523 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44979500 1872.3682 10297.3035 6871.1884 77.8925 -67530.1048 -808.4601 0.0000 0.0000 21793.0048 -27426.8074 307.9680 -49219.8122 -27253.9809 309.4858 -45.3472 -16.5087 311713.7451 -5.9023 -5.6738 LDB: ============= START OF LOAD BALANCING ============== 34209.1 LDB: ============== END OF LOAD BALANCING =============== 34209.1 LDB: =============== DONE WITH MIGRATION ================ 34209.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34209.4 LDB: Largest compute 280 load 0.038370 is 12.8% of average load 0.299781 LDB: Average compute 0.011333 is 3.8% of average load 0.299781 LDB: TIME 34209.5 LOAD: AVG 0.299781 MAX 0.32694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34209.5 LOAD: AVG 0.299781 MAX 0.32694 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34209.5 LOAD: AVG 0.299781 MAX 0.317752 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34209.5 LDB: =============== DONE WITH MIGRATION ================ 34209.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 44980000 6.97484 377.596 397 377.596 60.8789 -8.44139 397 -8.44139 -441.811 GPRESSURE: 44980000 163.983 70.2015 315.607 325.293 -121.397 -57.7828 457.044 -245.706 -428.453 PRESSAVG: 44980000 92.0217 15.8842 29.6555 15.8842 -55.3484 16.7211 29.6555 16.7211 17.987 GPRESSAVG: 44980000 91.1381 13.8856 28.3701 17.3227 -54.5688 18.3385 28.6474 16.0657 18.0001 TIMING: 44980000 CPU: 34209.8, 0.00899/step Wall: 34209.8, 0.00899001/step, 12.5361 hours remaining, 3756.468750 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: 44980000 1880.5219 10375.3200 6885.4820 89.1226 -67809.3950 -630.3693 0.0000 0.0000 21710.0364 -27499.2814 306.7955 -49209.3178 -27329.0585 310.1482 -124.6525 -128.6223 310172.6637 18.2201 18.1898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44980000 WRITING COORDINATES TO DCD FILE AT STEP 44980000 WRITING COORDINATES TO RESTART FILE AT STEP 44980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44980500 28.8364 288.854 175.575 288.854 -550.713 42.2503 175.575 42.2503 -374.718 GPRESSURE: 44980500 -65.2067 228.623 157.09 384.524 -339.501 -138.585 -6.76065 -8.32206 -438.047 PRESSAVG: 44980500 80.0125 31.3124 36.3235 31.3124 -53.1532 11.4369 36.3235 11.4369 -18.1674 GPRESSAVG: 44980500 80.883 33.8451 39.0632 30.6245 -50.7525 12.9752 35.7993 9.51825 -18.7112 TIMING: 44980500 CPU: 34214.3, 0.00894755/step Wall: 34214.3, 0.00894755/step, 12.4756 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44980500 1846.2635 10225.1144 6867.2530 80.3065 -68145.2479 -405.1006 0.0000 0.0000 21875.6099 -27655.8012 309.1353 -49531.4111 -27481.0059 309.0830 -298.8648 -280.9183 312741.3356 2.8973 3.8064 PRESSURE: 44981000 95.0727 23.7855 -312.862 23.7855 -675.376 249.95 -312.862 249.95 113.11 GPRESSURE: 44981000 15.458 23.2671 -179.518 64.5221 -590.989 345.796 -357.471 85.9677 167.411 PRESSAVG: 44981000 19.8548 76.3355 -64.2112 76.3355 -95.7749 3.25935 -64.2112 3.25935 10.895 GPRESSAVG: 44981000 20.0454 76.1788 -65.2011 78.5438 -96.9076 3.54129 -65.159 2.95614 10.6867 TIMING: 44981000 CPU: 34218.8, 0.00889493/step Wall: 34218.8, 0.00889493/step, 12.401 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44981000 1875.2009 10317.0966 6824.9181 77.3808 -67951.3325 -545.8009 0.0000 0.0000 22021.6393 -27380.8976 311.1989 -49402.5369 -27212.2483 308.2711 -155.7310 -136.0401 311550.5893 -21.6750 -22.0585 LDB: ============= START OF LOAD BALANCING ============== 34223.4 LDB: ============== END OF LOAD BALANCING =============== 34223.4 LDB: =============== DONE WITH MIGRATION ================ 34223.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34223.8 LDB: Largest compute 280 load 0.040487 is 13.4% of average load 0.301779 LDB: Average compute 0.011356 is 3.8% of average load 0.301779 LDB: TIME 34223.8 LOAD: AVG 0.301779 MAX 0.327765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34223.8 LOAD: AVG 0.301779 MAX 0.327765 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34223.8 LOAD: AVG 0.301779 MAX 0.319784 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34223.8 LDB: =============== DONE WITH MIGRATION ================ 34223.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 44981500 -189.523 224.084 -416.391 224.084 -802.807 -8.80249 -416.391 -8.80249 -396.066 GPRESSURE: 44981500 -105.623 104.201 -313.401 120.233 -894.738 -128.065 -328.359 74.2948 -313.439 PRESSAVG: 44981500 46.9055 -21.3384 40.4032 -21.3384 -20.2601 23.8117 40.4032 23.8117 -0.00191452 GPRESSAVG: 44981500 46.3759 -21.3523 38.3793 -20.7036 -21.1513 23.7716 41.7474 20.807 0.234386 TIMING: 44981500 CPU: 34223.3, 0.00896932/step Wall: 34223.3, 0.00896932/step, 12.5035 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44981500 1847.0965 10226.8487 6923.3904 91.7770 -67919.3430 -653.4739 0.0000 0.0000 22032.8771 -27450.8272 311.3577 -49483.7043 -27271.1370 310.3834 -462.7989 -437.9334 310679.4521 8.8812 8.4863 PRESSURE: 44982000 -249.309 73.8082 22.6022 73.8082 -321.138 -62.011 22.6022 -62.011 185.24 GPRESSURE: 44982000 -141.855 80.5916 154.703 -143.39 -234.917 77.7656 -3.14515 -79.4472 105.679 PRESSAVG: 44982000 -15.4811 -20.9257 -26.6927 -20.9257 51.1503 30.9962 -26.6927 30.9962 -8.90813 GPRESSAVG: 44982000 -15.841 -20.6297 -27.5453 -20.7468 52.5999 29.276 -26.2338 32.0453 -8.77151 TIMING: 44982000 CPU: 34227.7, 0.00886113/step Wall: 34227.7, 0.00886113/step, 12.3514 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44982000 1898.9394 10340.0874 6859.0227 84.2599 -67829.6706 -636.9624 0.0000 0.0000 21853.2038 -27431.1198 308.8187 -49284.3235 -27251.4646 309.6334 -128.4023 -90.3645 311349.0892 8.9204 9.3291 PRESSURE: 44982500 250.382 -30.8584 -233.071 -30.8584 228.429 49.5401 -233.071 49.5401 -92.7053 GPRESSURE: 44982500 363.52 -220.913 -446.957 -35.3849 112.876 15.7272 -180.804 44.8324 -14.0184 PRESSAVG: 44982500 -17.186 -7.8472 -13.0485 -7.8472 46.074 -12.7155 -13.0485 -12.7155 8.6005 GPRESSAVG: 44982500 -16.3475 -8.36186 -13.6911 -7.2676 45.8473 -12.6218 -12.544 -13.9261 7.93528 TIMING: 44982500 CPU: 34232.1, 0.0088222/step Wall: 34232.1, 0.0088222/step, 12.2959 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44982500 1870.0641 10416.0722 6829.0600 82.5363 -68120.0985 -510.9264 0.0000 0.0000 21832.0418 -27601.2505 308.5196 -49433.2923 -27429.1428 309.9245 128.7017 154.1258 310214.0533 12.4962 12.4784 LDB: ============= START OF LOAD BALANCING ============== 34237.6 LDB: ============== END OF LOAD BALANCING =============== 34237.6 LDB: =============== DONE WITH MIGRATION ================ 34237.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34237.9 LDB: Largest compute 280 load 0.041123 is 13.6% of average load 0.301986 LDB: Average compute 0.011372 is 3.8% of average load 0.301986 LDB: TIME 34237.9 LOAD: AVG 0.301986 MAX 0.327971 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34237.9 LOAD: AVG 0.301986 MAX 0.327971 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34237.9 LOAD: AVG 0.301986 MAX 0.320042 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34238 LDB: =============== DONE WITH MIGRATION ================ 34238 Info: useSync: 1 useProxySync: 0 PRESSURE: 44983000 -376.349 129.011 -428.928 129.011 -443.894 -169.63 -428.928 -169.63 -135.831 GPRESSURE: 44983000 -579.366 128.519 -281.271 -59.3833 -380.617 -116.722 -394.938 -204.976 90.0243 PRESSAVG: 44983000 24.4037 -0.309648 -25.7706 -0.309648 -45.8296 42.9344 -25.7706 42.9344 -29.4369 GPRESSAVG: 44983000 21.6878 1.28256 -26.7327 0.135837 -46.7998 42.4934 -26.1934 44.4083 -28.8455 TIMING: 44983000 CPU: 34236.5, 0.0088949/step Wall: 34236.5, 0.0088949/step, 12.396 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44983000 1833.3157 10514.5507 6871.4951 80.2980 -67977.1893 -648.9152 0.0000 0.0000 21779.2827 -27547.1621 307.7740 -49326.4448 -27381.1906 309.1793 -318.6914 -289.9861 311214.3125 -16.9542 -17.9858 PRESSURE: 44983500 428.296 -579.689 204.996 -579.689 -594.177 0.287347 204.996 0.287347 58.3191 GPRESSURE: 44983500 374.601 -426.135 43.819 -524.041 -464.222 18.0078 120.397 -52.0209 123.264 PRESSAVG: 44983500 34.9083 -16.6297 -17.2186 -16.6297 -59.5342 15.8212 -17.2186 15.8212 17.778 GPRESSAVG: 44983500 36.317 -16.2291 -18.3911 -16.9152 -59.3628 16.3058 -16.7591 15.9031 15.8893 TIMING: 44983500 CPU: 34241, 0.00884724/step Wall: 34241, 0.00884724/step, 12.3284 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44983500 1868.2089 10350.6248 6860.9584 81.5010 -67992.5044 -326.9530 0.0000 0.0000 22008.8822 -27149.2820 311.0186 -49158.1643 -26976.2488 309.9620 -35.8539 11.2143 311132.6365 -2.2826 -2.3855 PRESSURE: 44984000 -37.6364 -192.133 -572.883 -192.133 -124.729 2.22338 -572.883 2.22338 -531.366 GPRESSURE: 44984000 -117.206 -199.57 -514.458 44.9661 -77.7053 -196.866 -449.293 249.921 -472.231 PRESSAVG: 44984000 97.5216 -14.69 -28.4846 -14.69 -49.7618 44.8656 -28.4846 44.8656 5.83396 GPRESSAVG: 44984000 97.2028 -14.9108 -28.0474 -10.4368 -49.1266 43.5225 -28.1154 47.9434 5.13972 TIMING: 44984000 CPU: 34245.4, 0.00887506/step Wall: 34245.4, 0.00887506/step, 12.3659 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44984000 1871.9249 10311.9744 6831.7377 87.4663 -68048.7756 -586.1531 0.0000 0.0000 21955.5606 -27576.2648 310.2651 -49531.8254 -27400.2810 310.3111 -231.2438 -222.3807 310216.5134 17.8646 17.7386 PRESSURE: 44984500 -190.199 -164.204 -249.704 -164.204 765.68 427.861 -249.704 427.861 102.383 GPRESSURE: 44984500 -74.2307 -168.963 -82.1714 -78.8483 662.372 470.17 -285.446 612.384 69.6317 PRESSAVG: 44984500 38.832 22.5304 -72.2459 22.5304 -27.1511 23.3082 -72.2459 23.3082 -1.94802 GPRESSAVG: 44984500 37.4425 21.5308 -74.8078 22.1147 -29.2725 24.4286 -70.7532 23.7733 -2.80574 TIMING: 44984500 CPU: 34249.8, 0.00886272/step Wall: 34249.8, 0.00886272/step, 12.3475 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44984500 1865.2585 10201.3307 6876.9037 77.2932 -68221.3716 -329.0492 0.0000 0.0000 21958.7041 -27570.9306 310.3095 -49529.6347 -27388.2899 309.4236 225.9546 219.2578 309874.2246 3.2443 1.7881 LDB: ============= START OF LOAD BALANCING ============== 34251.8 LDB: ============== END OF LOAD BALANCING =============== 34251.8 LDB: =============== DONE WITH MIGRATION ================ 34251.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34252.1 LDB: Largest compute 280 load 0.038648 is 12.8% of average load 0.301342 LDB: Average compute 0.011364 is 3.8% of average load 0.301342 LDB: TIME 34252.1 LOAD: AVG 0.301342 MAX 0.327618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34252.1 LOAD: AVG 0.301342 MAX 0.327618 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34252.1 LOAD: AVG 0.301342 MAX 0.31908 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34252.1 LDB: =============== DONE WITH MIGRATION ================ 34252.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 44985000 26.8531 -77.9846 75.4198 -77.9846 39.9987 7.49181 75.4198 7.49181 -272.13 GPRESSURE: 44985000 119.249 -54.0785 65.6135 -78.7512 -27.8044 -3.35501 134.408 -84.188 -300.109 PRESSAVG: 44985000 47.9079 -43.8596 -1.17784 -43.8596 -55.9063 -15.1867 -1.17784 -15.1867 5.24608 GPRESSAVG: 44985000 48.3089 -42.5906 -2.80646 -44.3518 -54.6175 -16.1404 -2.03632 -15.7503 5.44456 TIMING: 44985000 CPU: 34254.3, 0.00892926/step Wall: 34254.3, 0.00892927/step, 12.439 hours remaining, 3756.468750 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: 44985000 1916.1623 10405.8398 6836.0307 91.4824 -67604.3255 -827.0095 0.0000 0.0000 21825.3923 -27356.4276 308.4256 -49181.8199 -27188.7566 308.9207 -68.4262 -69.5547 311019.6606 -0.9174 -0.2880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44985000 WRITING COORDINATES TO DCD FILE AT STEP 44985000 WRITING COORDINATES TO RESTART FILE AT STEP 44985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44985500 -152.305 -257.894 121.012 -257.894 -114.582 141.802 121.012 141.802 -228.026 GPRESSURE: 44985500 -138.031 -114.032 8.13738 -253.352 -39.521 -31.3351 192.236 -2.80519 -325.174 PRESSAVG: 44985500 7.05982 -16.6507 -22.4211 -16.6507 2.3502 0.0999756 -22.4211 0.0999757 13.7337 GPRESSAVG: 44985500 9.0912 -15.0212 -21.5316 -17.5497 2.05801 -0.0954571 -23.1066 1.09347 12.8235 TIMING: 44985500 CPU: 34258.8, 0.00892269/step Wall: 34258.8, 0.00892269/step, 12.4286 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44985500 1882.4369 10321.5909 6816.8985 88.1332 -67651.2772 -709.1122 0.0000 0.0000 21981.9706 -27269.3592 310.6383 -49251.3298 -27100.0680 310.0609 -164.9712 -167.5750 311146.9670 7.7146 7.9909 PRESSURE: 44986000 375.994 -136.174 38.0834 -136.174 200.523 -70.6033 38.0834 -70.6033 97.1395 GPRESSURE: 44986000 449.793 -22.8062 51.2815 -87.8145 156.839 -153.519 22.422 -252.944 148.857 PRESSAVG: 44986000 2.92394 -54.7948 4.35736 -54.7948 -39.2787 -34.1108 4.35736 -34.1108 23.8968 GPRESSAVG: 44986000 3.12795 -55.5693 5.38503 -56.3457 -39.2619 -35.0799 3.58778 -34.6782 22.7776 TIMING: 44986000 CPU: 34263.2, 0.00892794/step Wall: 34263.2, 0.00892794/step, 12.4346 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44986000 1846.1238 10290.1179 6905.2993 76.2473 -67620.8094 -635.6139 0.0000 0.0000 22068.5905 -27070.0445 311.8624 -49138.6350 -26889.7036 311.0293 224.5521 251.8295 310810.0105 -4.1527 -4.4521 LDB: ============= START OF LOAD BALANCING ============== 34266.1 LDB: ============== END OF LOAD BALANCING =============== 34266.1 LDB: =============== DONE WITH MIGRATION ================ 34266.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34266.4 LDB: Largest compute 121 load 0.037323 is 12.4% of average load 0.301494 LDB: Average compute 0.011365 is 3.8% of average load 0.301494 LDB: TIME 34266.4 LOAD: AVG 0.301494 MAX 0.327484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34266.4 LOAD: AVG 0.301494 MAX 0.327484 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34266.4 LOAD: AVG 0.301494 MAX 0.319451 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34266.4 LDB: =============== DONE WITH MIGRATION ================ 34266.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44986500 -112.017 -177.153 -83.4894 -177.153 52.0981 27.091 -83.4894 27.091 457.205 GPRESSURE: 44986500 51.183 -265.241 -132.513 -105.775 85.679 -69.6265 -157.47 -147.307 282.072 PRESSAVG: 44986500 39.7512 -31.0696 -18.4242 -31.0696 -3.3048 -59.1972 -18.4242 -59.1972 11.4232 GPRESSAVG: 44986500 40.6959 -29.4409 -18.2533 -33.9474 -4.60043 -57.9253 -19.2907 -58.1676 9.21368 TIMING: 44986500 CPU: 34267.7, 0.00894249/step Wall: 34267.7, 0.00894249/step, 12.4537 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44986500 1864.3503 10348.1857 6851.4566 84.7612 -67678.9858 -581.0724 0.0000 0.0000 22142.0408 -26969.2635 312.9004 -49111.3043 -26789.1079 311.8078 132.4287 139.6446 310420.1451 15.9565 15.1031 PRESSURE: 44987000 236.965 81.9606 -254.536 81.9606 -123.466 -136.617 -254.536 -136.617 -164.139 GPRESSURE: 44987000 376.336 -13.4473 -331.648 87.5845 -92.4275 -51.3044 -104.604 -14.3977 -327.619 PRESSAVG: 44987000 62.0211 0.310222 10.7944 0.310222 -81.6057 -2.91295 10.7944 -2.91295 21.7339 GPRESSAVG: 44987000 62.607 2.94061 8.73236 0.780949 -83.9723 -4.33802 11.4192 -3.30203 22.8682 TIMING: 44987000 CPU: 34272.1, 0.00886646/step Wall: 34272.1, 0.00886646/step, 12.3465 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44987000 1872.1231 10198.4734 6858.4514 71.2634 -67898.3185 -484.1015 0.0000 0.0000 21928.1267 -27453.9820 309.8774 -49382.1087 -27279.7678 310.8238 -16.8797 -14.5701 311244.7760 0.7164 0.5010 PRESSURE: 44987500 587.885 162.973 265.734 162.973 211.062 -60.8847 265.734 -60.8847 513.189 GPRESSURE: 44987500 618.044 167.373 220.324 251.385 266.857 -193.344 276.768 81.2648 498.368 PRESSAVG: 44987500 -5.45785 -27.0536 43.6814 -27.0536 -52.7541 -7.08967 43.6814 -7.08967 -29.2131 GPRESSAVG: 44987500 -4.42304 -28.828 43.0226 -26.6393 -52.6645 -6.96562 41.3698 -8.49732 -30.1402 TIMING: 44987500 CPU: 34276.6, 0.00885958/step Wall: 34276.6, 0.00885958/step, 12.3357 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44987500 1863.4437 10374.5626 6816.9028 86.2909 -67692.2113 -640.5083 0.0000 0.0000 22008.5422 -27182.9774 311.0138 -49191.5196 -27009.7270 310.2344 437.3784 461.0896 310937.8793 -29.1417 -29.0759 LDB: ============= START OF LOAD BALANCING ============== 34280.3 LDB: ============== END OF LOAD BALANCING =============== 34280.3 LDB: =============== DONE WITH MIGRATION ================ 34280.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34280.6 LDB: Largest compute 280 load 0.040057 is 13.3% of average load 0.301825 LDB: Average compute 0.011363 is 3.8% of average load 0.301825 LDB: TIME 34280.6 LOAD: AVG 0.301825 MAX 0.328229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34280.6 LOAD: AVG 0.301825 MAX 0.328229 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34280.6 LOAD: AVG 0.301825 MAX 0.31829 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34280.6 LDB: =============== DONE WITH MIGRATION ================ 34280.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44988000 326.997 252.669 33.3754 252.669 448.252 -146.276 33.3754 -146.276 414.2 GPRESSURE: 44988000 488.029 15.6773 22.9678 102.979 514.346 -41.8571 -11.8497 -113.06 288.629 PRESSAVG: 44988000 32.4138 -3.26713 80.0616 -3.26713 -58.8276 -103.9 80.0616 -103.9 37.5909 GPRESSAVG: 44988000 32.9625 -4.79887 81.5774 -2.56176 -57.618 -104.574 80.3942 -104.948 36.0986 TIMING: 44988000 CPU: 34281, 0.00892945/step Wall: 34281, 0.00892945/step, 12.4318 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44988000 1860.9309 10237.2912 6840.7366 78.5867 -67719.2039 -545.0470 0.0000 0.0000 21811.9438 -27434.7618 308.2356 -49246.7056 -27264.8963 309.5072 396.4829 430.3347 310885.3402 3.7257 3.8144 PRESSURE: 44988500 439.56 -201.279 86.0177 -201.279 382.103 -78.4926 86.0177 -78.4926 151.899 GPRESSURE: 44988500 475.79 8.08382 -31.6298 -143.023 451.754 -14.6042 130.598 -183.764 111.782 PRESSAVG: 44988500 -14.1208 -31.0462 5.93977 -31.0462 -16.8495 9.08269 5.93977 9.08269 4.12945 GPRESSAVG: 44988500 -15.4175 -33.5624 5.34535 -31.7511 -16.371 10.388 5.18967 7.38728 3.25232 TIMING: 44988500 CPU: 34285.5, 0.00889545/step Wall: 34285.5, 0.00889545/step, 12.3832 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44988500 1869.7615 10535.9684 6856.9238 84.5822 -68065.8284 -483.4118 0.0000 0.0000 21994.2062 -27207.7982 310.8112 -49202.0044 -27040.5998 310.2781 324.5209 346.4420 310760.8203 -8.9470 -9.5120 PRESSURE: 44989000 -214.76 423.518 -177.79 423.518 -519.784 -221.585 -177.79 -221.585 -32.243 GPRESSURE: 44989000 -207.916 159.592 -347.577 218.966 -386.22 -148.038 -34.6614 -192.92 -37.5999 PRESSAVG: 44989000 71.7682 -35.4483 -39.2344 -35.4483 -43.5899 -94.5911 -39.2344 -94.5911 6.67791 GPRESSAVG: 44989000 70.0612 -34.3194 -41.3903 -38.8218 -44.1824 -95.7736 -37.7221 -92.6333 8.49718 TIMING: 44989000 CPU: 34289.9, 0.00886205/step Wall: 34289.9, 0.00886205/step, 12.3355 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44989000 1889.6570 10412.3497 6847.3487 79.2398 -67715.3860 -795.4427 0.0000 0.0000 21968.9702 -27313.2634 310.4546 -49282.2336 -27138.8117 310.2972 -255.5955 -210.5786 310163.9881 11.6187 11.4586 LDB: ============= START OF LOAD BALANCING ============== 34294.5 LDB: ============== END OF LOAD BALANCING =============== 34294.5 LDB: =============== DONE WITH MIGRATION ================ 34294.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34294.9 LDB: Largest compute 280 load 0.042002 is 14.0% of average load 0.300659 LDB: Average compute 0.011376 is 3.8% of average load 0.300659 LDB: TIME 34294.9 LOAD: AVG 0.300659 MAX 0.335155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34294.9 LOAD: AVG 0.300659 MAX 0.335155 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34294.9 LOAD: AVG 0.300659 MAX 0.318014 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34294.9 LDB: =============== DONE WITH MIGRATION ================ 34294.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 44989500 -294.974 -117.305 71.9208 -117.305 -239.228 -36.4372 71.9208 -36.4372 -155.083 GPRESSURE: 44989500 -365.208 45.3579 79.7123 -200.087 -172.739 -166.152 172.957 46.6849 -128.745 PRESSAVG: 44989500 24.4236 6.55658 -0.0529445 6.55658 -43.9623 28.2766 -0.0529445 28.2766 -7.96044 GPRESSAVG: 44989500 25.2949 8.01246 2.81724 7.5724 -44.2094 29.0485 -2.63149 29.8163 -9.07224 TIMING: 44989500 CPU: 34294.4, 0.00891517/step Wall: 34294.4, 0.00891517/step, 12.4082 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44989500 1916.7180 10308.6629 6832.2288 74.0078 -68177.3695 -458.7815 0.0000 0.0000 21907.2952 -27597.2383 309.5831 -49504.5335 -27419.2625 308.7319 -229.7618 -222.2308 311175.9727 -9.1664 -9.3289 PRESSURE: 44990000 -180.719 -38.484 -381.026 -38.484 104.726 38.5377 -381.026 38.5377 -346.859 GPRESSURE: 44990000 -136.893 98.1598 -195.152 -110.556 -30.6744 150.086 -413.373 120.231 -278.04 PRESSAVG: 44990000 47.961 -24.2339 56.5304 -24.2339 -51.9192 8.69548 56.5304 8.69548 -24.7294 GPRESSAVG: 44990000 47.0841 -23.4936 54.7035 -23.6653 -52.8396 8.7248 58.3668 7.80946 -23.8574 TIMING: 44990000 CPU: 34298.8, 0.00885632/step Wall: 34298.8, 0.00885632/step, 12.325 hours remaining, 3756.468750 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: 44990000 1874.3600 10272.9654 6844.9446 79.2461 -67646.5198 -719.4819 0.0000 0.0000 21906.6046 -27387.8809 309.5733 -49294.4855 -27213.8863 308.3036 -140.9504 -148.5357 310062.9312 -9.5625 -9.8710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44990000 WRITING COORDINATES TO DCD FILE AT STEP 44990000 WRITING COORDINATES TO RESTART FILE AT STEP 44990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44990500 149.336 -2.60553 105.761 -2.60553 640.453 -66.6998 105.761 -66.6998 -126.754 GPRESSURE: 44990500 218.311 166.689 -5.70943 0.825153 546.36 -89.9596 -65.2569 -172.947 -35.5441 PRESSAVG: 44990500 46.8778 18.5958 12.0468 18.5958 -7.63848 -75.9368 12.0468 -75.9368 2.59199 GPRESSAVG: 44990500 45.7299 18.3051 9.63116 18.5465 -7.24608 -77.0771 11.8243 -76.4592 1.46405 TIMING: 44990500 CPU: 34303.2, 0.00887502/step Wall: 34303.2, 0.00887502/step, 12.3498 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44990500 1873.0578 10332.3509 6845.2035 99.2623 -67923.8358 -495.2758 0.0000 0.0000 22001.0659 -27268.1712 310.9082 -49269.2371 -27098.7189 310.3607 221.0115 243.0424 311534.5561 13.9438 13.3160 LDB: ============= START OF LOAD BALANCING ============== 34308.7 LDB: ============== END OF LOAD BALANCING =============== 34308.7 LDB: =============== DONE WITH MIGRATION ================ 34308.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34309.1 LDB: Largest compute 280 load 0.040551 is 13.5% of average load 0.300600 LDB: Average compute 0.011336 is 3.8% of average load 0.300600 LDB: TIME 34309.1 LOAD: AVG 0.3006 MAX 0.326125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34309.1 LOAD: AVG 0.3006 MAX 0.326125 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34309.1 LOAD: AVG 0.3006 MAX 0.318616 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34309.1 LDB: =============== DONE WITH MIGRATION ================ 34309.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 44991000 -476.599 110.253 -52.3381 110.253 -586.431 -83.1539 -52.3381 -83.1539 158.635 GPRESSURE: 44991000 -574.77 25.0859 -154.188 -107.532 -398.628 37.9934 -194.2 9.26617 108.977 PRESSAVG: 44991000 -31.6951 14.7172 -58.9211 14.7172 29.7563 15.2954 -58.9211 15.2954 -27.257 GPRESSAVG: 44991000 -32.8942 13.6532 -57.6131 14.3708 29.8356 16.8519 -58.4983 14.545 -27.7564 TIMING: 44991000 CPU: 34307.7, 0.00894617/step Wall: 34307.7, 0.00894617/step, 12.4476 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44991000 1962.6487 10294.8391 6876.0799 86.5120 -67690.1494 -725.0656 0.0000 0.0000 21859.5254 -27335.6098 308.9080 -49195.1352 -27161.2556 309.4724 -301.4650 -288.1404 312470.6975 -9.7319 -10.2717 PRESSURE: 44991500 315.781 168.038 42.0934 168.038 227.538 -555.959 42.0934 -555.959 97.7632 GPRESSURE: 44991500 372.952 283.269 105.094 85.3597 297.79 -368.251 -30.9666 -448.297 52.7454 PRESSAVG: 44991500 -9.39068 33.2602 -45.1219 33.2602 28.5301 -57.965 -45.1219 -57.965 12.3479 GPRESSAVG: 44991500 -8.85135 35.2977 -43.9682 32.9161 27.0539 -57.9555 -43.3059 -55.2575 14.0847 TIMING: 44991500 CPU: 34312.1, 0.00890091/step Wall: 34312.1, 0.00890091/step, 12.3834 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44991500 1872.9048 10324.4605 6841.3553 66.9773 -67802.5013 -626.0098 0.0000 0.0000 22033.9841 -27288.8291 311.3734 -49322.8132 -27115.3917 310.0554 213.6943 241.1624 310585.5722 10.4958 10.7624 PRESSURE: 44992000 -232.192 -112.627 134.38 -112.627 -298.391 45.4137 134.38 45.4137 85.1141 GPRESSURE: 44992000 -161.386 -113.027 -7.10628 38.5801 -255.084 0.860405 -17.685 -14.8535 86.5249 PRESSAVG: 44992000 30.0429 0.422683 -30.3494 0.422683 -1.34295 11.4769 -30.3494 11.4769 -23.6408 GPRESSAVG: 44992000 31.1009 -0.141736 -30.5419 1.12018 -0.980344 10.9235 -30.0672 10.8041 -24.885 TIMING: 44992000 CPU: 34316.6, 0.00889308/step Wall: 34316.6, 0.00889308/step, 12.3713 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44992000 1888.5272 10351.4668 6901.5333 77.2241 -68003.0220 -606.6284 0.0000 0.0000 21962.9229 -27427.9761 310.3692 -49390.8990 -27262.5066 309.9631 -148.4899 -109.9819 311381.4256 1.6864 1.7452 PRESSURE: 44992500 109.588 -142.481 82.6923 -142.481 -255.087 70.2017 82.6923 70.2017 275.6 GPRESSURE: 44992500 152.103 -3.82245 43.814 110.575 -193.238 106.959 145.957 109.481 191.6 PRESSAVG: 44992500 28.2414 -43.283 -2.47135 -43.283 7.81121 -17.0174 -2.47135 -17.0174 8.09408 GPRESSAVG: 44992500 26.2701 -41.9377 -3.73178 -42.014 8.14393 -18.5728 -5.22588 -16.2313 6.68908 TIMING: 44992500 CPU: 34321.1, 0.00893011/step Wall: 34321.1, 0.0089301/step, 12.4215 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44992500 1810.7408 10310.1299 6871.2525 85.4085 -67819.0167 -625.3142 0.0000 0.0000 22209.0563 -27157.7429 313.8474 -49366.7992 -26981.4200 310.8421 43.3668 50.1553 310427.1248 14.7156 13.7010 LDB: ============= START OF LOAD BALANCING ============== 34323 LDB: ============== END OF LOAD BALANCING =============== 34323 LDB: =============== DONE WITH MIGRATION ================ 34323 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34323.4 LDB: Largest compute 90 load 0.037607 is 12.5% of average load 0.299908 LDB: Average compute 0.011344 is 3.8% of average load 0.299908 LDB: TIME 34323.4 LOAD: AVG 0.299908 MAX 0.326304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34323.4 LOAD: AVG 0.299908 MAX 0.326304 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34323.4 LOAD: AVG 0.299908 MAX 0.317719 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34323.4 LDB: =============== DONE WITH MIGRATION ================ 34323.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44993000 -139.461 -241.657 -83.4589 -241.657 448.553 -267.082 -83.4589 -267.082 -103.149 GPRESSURE: 44993000 -65.2616 -171.696 -79.376 -202.505 411.484 -255.909 16.3613 -280.064 -46.6283 PRESSAVG: 44993000 -54.4842 -66.8264 59.1048 -66.8264 43.4742 -51.7912 59.1048 -51.7912 3.37519 GPRESSAVG: 44993000 -55.1802 -67.8939 57.375 -67.4182 44.5403 -52.848 59.9621 -53.8048 3.347 TIMING: 44993000 CPU: 34325.5, 0.00890326/step Wall: 34325.5, 0.00890326/step, 12.383 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44993000 1868.6712 10344.0468 6856.0960 91.2392 -67722.9124 -632.4219 0.0000 0.0000 21911.5260 -27283.7552 309.6428 -49195.2812 -27109.3815 310.9320 68.6477 99.8648 311219.4614 -2.5449 -2.4310 PRESSURE: 44993500 -11.7541 -165.429 20.8661 -165.429 274.097 -375.941 20.8661 -375.941 574.2 GPRESSURE: 44993500 111.026 -182.75 -97.3121 -146.39 216.548 -376.801 141.629 -290.726 610.556 PRESSAVG: 44993500 17.8125 -48.2047 61.0863 -48.2047 -2.53929 -14.3982 61.0863 -14.3982 21.2557 GPRESSAVG: 44993500 17.3117 -49.3473 61.9608 -48.684 -3.53205 -14.8867 58.7813 -13.5247 22.8589 TIMING: 44993500 CPU: 34330, 0.00891353/step Wall: 34330, 0.00891353/step, 12.396 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44993500 1860.8549 10326.2205 6858.5973 77.6605 -68159.8738 -332.2803 0.0000 0.0000 21981.7330 -27387.0879 310.6350 -49368.8209 -27210.7219 309.5267 278.8475 312.7098 309675.1504 12.1763 12.2128 PRESSURE: 44994000 529.41 174.118 -320.896 174.118 -423.824 -103.374 -320.896 -103.374 -204.915 GPRESSURE: 44994000 463.504 284.021 -391.413 183.207 -353.959 -71.6481 -81.4386 -54.5353 -94.6428 PRESSAVG: 44994000 22.6977 -12.3743 38.8586 -12.3743 -2.47846 -78.3041 38.8586 -78.3041 -4.59082 GPRESSAVG: 44994000 23.5543 -12.3866 38.2003 -14.2593 -1.23934 -78.6217 39.2896 -80.4864 -5.37172 TIMING: 44994000 CPU: 34334.4, 0.00891666/step Wall: 34334.4, 0.00891667/step, 12.3991 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44994000 1894.5969 10217.6341 6862.5579 83.6808 -67894.3412 -458.4418 0.0000 0.0000 22035.2847 -27259.0286 311.3917 -49294.3133 -27087.6337 311.1966 -33.1097 4.9674 311647.5889 5.2095 5.6478 LDB: ============= START OF LOAD BALANCING ============== 34337.3 LDB: ============== END OF LOAD BALANCING =============== 34337.3 LDB: =============== DONE WITH MIGRATION ================ 34337.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34337.6 LDB: Largest compute 118 load 0.039011 is 13.0% of average load 0.299910 LDB: Average compute 0.011341 is 3.8% of average load 0.299910 LDB: TIME 34337.6 LOAD: AVG 0.29991 MAX 0.329465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34337.6 LOAD: AVG 0.29991 MAX 0.329465 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34337.6 LOAD: AVG 0.29991 MAX 0.317892 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34337.6 LDB: =============== DONE WITH MIGRATION ================ 34337.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 44994500 492.382 -545.875 -48.1912 -545.875 127.778 77.7302 -48.1912 77.7302 212.427 GPRESSURE: 44994500 399.851 -565.014 -75.3401 -278.762 135.203 -60.2473 -5.20671 77.3172 353.748 PRESSAVG: 44994500 21.4117 5.44202 68.5086 5.44202 -11.3353 44.7198 68.5086 44.7198 -34.335 GPRESSAVG: 44994500 19.5077 3.44211 67.7972 5.23379 -11.7297 44.9478 68.6647 48.5447 -35.2555 TIMING: 44994500 CPU: 34338.9, 0.00891477/step Wall: 34338.9, 0.00891477/step, 12.3952 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44994500 1815.5976 10356.7527 6881.9783 83.4567 -67836.1245 -596.0694 0.0000 0.0000 21875.4320 -27418.9766 309.1328 -49294.4086 -27248.4887 309.3423 277.5290 296.2671 312039.4856 -8.0862 -9.1592 WRITING COORDINATES TO DCD FILE AT STEP 44995000 WRITING COORDINATES TO RESTART FILE AT STEP 44995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44995000 -150.548 -563.639 31.0279 -563.639 104.429 295.121 31.0279 295.121 -245.28 GPRESSURE: 44995000 -145.801 -461.147 155.624 -449.677 229.257 290.619 85.4834 368.806 -324.212 PRESSAVG: 44995000 -12.8464 -64.8603 38.3681 -64.8603 47.1793 56.7977 38.3681 56.7977 14.0472 GPRESSAVG: 44995000 -12.4394 -66.2202 37.846 -62.9244 48.3169 56.8217 38.8373 57.2633 13.2183 TIMING: 44995000 CPU: 34343.4, 0.00908565/step Wall: 34343.4, 0.00908565/step, 12.6316 hours remaining, 3756.468750 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: 44995000 1856.3785 10298.4686 6880.5779 90.8680 -67684.4566 -713.8917 0.0000 0.0000 22000.5927 -27271.4627 310.9015 -49272.0554 -27103.1094 310.5728 -97.1328 -80.2523 309920.0748 16.1267 16.3653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44995000 PRESSURE: 44995500 256.654 -43.5756 420.63 -43.5756 192.319 -204.53 420.63 -204.53 54.4378 GPRESSURE: 44995500 209.843 -83.9501 384.347 -9.71537 212.952 -182.309 398.129 -162.97 61.3968 PRESSAVG: 44995500 0.086193 41.3429 20.4434 41.3429 -71.9195 -15.3109 20.4434 -15.3109 -1.71276 GPRESSAVG: 44995500 -0.160782 42.6255 20.0433 38.9528 -72.2687 -16.8367 20.9388 -15.4017 -2.09289 TIMING: 44995500 CPU: 34347.9, 0.0089798/step Wall: 34347.9, 0.0089798/step, 12.4832 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44995500 1823.3762 10245.5717 6838.1858 75.5925 -68050.0951 -428.2611 0.0000 0.0000 22127.2602 -27368.3698 312.6915 -49495.6300 -27190.5003 309.8405 167.8036 161.3974 311152.9719 -24.5153 -24.8408 LDB: ============= START OF LOAD BALANCING ============== 34351.7 LDB: ============== END OF LOAD BALANCING =============== 34351.7 LDB: =============== DONE WITH MIGRATION ================ 34351.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34352 LDB: Largest compute 280 load 0.037621 is 12.5% of average load 0.302137 LDB: Average compute 0.011410 is 3.8% of average load 0.302137 LDB: TIME 34352 LOAD: AVG 0.302137 MAX 0.335131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34352 LOAD: AVG 0.302137 MAX 0.335131 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34352 LOAD: AVG 0.302137 MAX 0.319725 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34352 LDB: =============== DONE WITH MIGRATION ================ 34352 Info: useSync: 1 useProxySync: 0 PRESSURE: 44996000 -127.891 250.704 -361.233 250.704 -656.088 -92.0734 -361.233 -92.0734 -467.462 GPRESSURE: 44996000 -162.766 363.553 -267.638 221.997 -569.992 79.1162 -158.414 -147.942 -504.763 PRESSAVG: 44996000 -28.9726 -26.2551 7.4067 -26.2551 69.2164 -17.6519 7.4067 -17.6519 13.7259 GPRESSAVG: 44996000 -30.1148 -25.9193 6.21229 -25.8304 71.0357 -17.5898 5.12509 -18.3843 13.4369 TIMING: 44996000 CPU: 34352.4, 0.00900059/step Wall: 34352.4, 0.00900059/step, 12.5108 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44996000 1803.2892 10419.8692 6864.2551 92.1357 -67593.8552 -806.5694 0.0000 0.0000 21913.2534 -27307.6220 309.6672 -49220.8754 -27143.2473 310.3074 -417.1470 -412.5071 311526.8871 17.9899 18.1192 PRESSURE: 44996500 335.367 -190.626 135.882 -190.626 467.841 -133.546 135.882 -133.546 -164.714 GPRESSURE: 44996500 194.078 -95.8723 108.19 -220.618 573.301 -296.446 382.235 -62.7246 -56.9325 PRESSAVG: 44996500 0.0385756 14.1678 -17.6549 14.1678 7.07502 -33.3458 -17.6549 -33.3458 -13.8791 GPRESSAVG: 44996500 1.2699 13.2939 -18.263 17.8386 7.80337 -32.5112 -16.9042 -33.933 -15.7992 TIMING: 44996500 CPU: 34356.9, 0.00897454/step Wall: 34356.9, 0.00897454/step, 12.4734 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44996500 1878.7812 10282.0882 6845.7457 93.6764 -67670.0342 -674.6031 0.0000 0.0000 21910.8496 -27333.4962 309.6333 -49244.3458 -27169.6221 309.7471 212.8315 236.8158 311336.6652 -2.2552 -2.2420 PRESSURE: 44997000 -234.772 -255.191 86.3436 -255.191 241.502 -212.327 86.3436 -212.327 -240.022 GPRESSURE: 44997000 -186.583 -362.093 6.82381 -112.435 342.328 -106.887 119.428 -199.726 -203.595 PRESSAVG: 44997000 51.9242 -3.08525 58.4776 -3.08525 -26.9994 7.82656 58.4776 7.82656 -1.51068 GPRESSAVG: 44997000 50.5962 -1.992 60.0918 -2.82755 -26.8566 8.17765 61.0887 8.20844 -0.604641 TIMING: 44997000 CPU: 34361.4, 0.0089834/step Wall: 34361.4, 0.0089834/step, 12.4844 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44997000 1939.3469 10350.1185 6851.0555 85.2116 -67975.2004 -555.9624 0.0000 0.0000 22027.3021 -27278.1282 311.2789 -49305.4304 -27105.6228 309.7764 -77.7640 -15.9498 310880.9710 7.8047 7.7117 LDB: ============= START OF LOAD BALANCING ============== 34366 LDB: ============== END OF LOAD BALANCING =============== 34366 LDB: =============== DONE WITH MIGRATION ================ 34366 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34366.4 LDB: Largest compute 280 load 0.039920 is 13.2% of average load 0.301335 LDB: Average compute 0.011358 is 3.8% of average load 0.301335 LDB: TIME 34366.4 LOAD: AVG 0.301335 MAX 0.327181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34366.4 LOAD: AVG 0.301335 MAX 0.327181 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34366.4 LOAD: AVG 0.301335 MAX 0.319407 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34366.4 LDB: =============== DONE WITH MIGRATION ================ 34366.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 44997500 -25.616 -129.039 191.535 -129.039 -500.321 272.156 191.535 272.156 123.003 GPRESSURE: 44997500 -20.4852 64.9141 175.08 -3.39374 -246.48 105.413 225.379 252.261 -118.972 PRESSAVG: 44997500 78.6277 -6.21985 3.82577 -6.21985 -68.5621 -2.69883 3.82577 -2.69883 -8.79036 GPRESSAVG: 44997500 75.9216 -4.29378 5.31069 -6.29919 -68.1866 -4.0675 4.26431 -2.48936 -9.65577 TIMING: 44997500 CPU: 34365.9, 0.00896122/step Wall: 34365.9, 0.00896122/step, 12.4524 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44997500 1865.9928 10453.1042 6800.8956 89.7437 -67651.1010 -781.2458 0.0000 0.0000 22083.4568 -27139.1537 312.0725 -49222.6105 -26960.0049 310.9562 -134.3113 -128.6455 310912.3188 0.4251 -0.6403 PRESSURE: 44998000 571.084 15.1481 268.995 15.1481 342.573 -85.2656 268.995 -85.2656 447.787 GPRESSURE: 44998000 431.716 159.478 120.682 26.1114 528.747 61.8377 119.436 -142.068 469.768 PRESSAVG: 44998000 -38.5813 6.84011 -37.962 6.84011 76.7319 2.57648 -37.962 2.57648 3.37626 GPRESSAVG: 44998000 -41.3324 6.03564 -38.987 5.56932 73.6728 1.49509 -37.1729 1.74194 4.46681 TIMING: 44998000 CPU: 34370.3, 0.00891429/step Wall: 34370.3, 0.00891429/step, 12.3859 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44998000 1854.2352 10241.9837 6893.3551 76.7754 -67787.8377 -758.0468 0.0000 0.0000 22259.8883 -27219.6469 314.5657 -49479.5352 -27038.9802 311.1089 453.8148 476.7439 308882.1876 13.8423 12.2690 PRESSURE: 44998500 -110.486 -231.8 283.644 -231.8 -478.121 -66.624 283.644 -66.624 -412.039 GPRESSURE: 44998500 -219.564 -208.557 369.387 -209.519 -405.775 73.2894 274.889 194.204 -335.589 PRESSAVG: 44998500 -62.0546 -58.3673 8.00209 -58.3673 57.6998 -7.39458 8.00209 -7.39458 -26.6928 GPRESSAVG: 44998500 -63.4026 -56.5325 5.9574 -57.9985 55.3967 -6.09982 6.47709 -7.65236 -27.9973 TIMING: 44998500 CPU: 34374.8, 0.0089621/step Wall: 34374.8, 0.0089621/step, 12.4511 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44998500 1869.7160 10314.4953 6816.8678 80.4871 -67628.2874 -845.2956 0.0000 0.0000 21813.5455 -27578.4714 308.2582 -49392.0169 -27407.9369 309.4600 -333.5488 -320.3091 311724.1057 -10.3492 -12.0011 LDB: ============= START OF LOAD BALANCING ============== 34380.4 LDB: ============== END OF LOAD BALANCING =============== 34380.4 LDB: =============== DONE WITH MIGRATION ================ 34380.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34380.7 LDB: Largest compute 280 load 0.042013 is 13.9% of average load 0.301939 LDB: Average compute 0.011370 is 3.8% of average load 0.301939 LDB: TIME 34380.7 LOAD: AVG 0.301939 MAX 0.326053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34380.7 LOAD: AVG 0.301939 MAX 0.326053 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34380.7 LOAD: AVG 0.301939 MAX 0.319077 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34380.7 LDB: =============== DONE WITH MIGRATION ================ 34380.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 44999000 342.453 186.656 -671.179 186.656 384.187 32.5461 -671.179 32.5461 399.455 GPRESSURE: 44999000 348.61 182.257 -504.057 211.371 425.446 -34.8137 -709.278 -182.986 421.634 PRESSAVG: 44999000 -87.277 -2.95625 -18.2893 -2.95625 86.9799 71.2155 -18.2893 71.2155 -29.1366 GPRESSAVG: 44999000 -86.7103 -4.61245 -16.0181 -5.21533 84.7353 72.3981 -19.2596 69.8015 -30.2644 TIMING: 44999000 CPU: 34379.3, 0.00901156/step Wall: 34379.3, 0.00901156/step, 12.5186 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44999000 1820.3987 10429.1272 6815.5529 91.7973 -67840.7735 -588.4965 0.0000 0.0000 22171.8600 -27100.5339 313.3217 -49272.3939 -26929.1065 311.0640 375.3648 398.5632 311181.5521 -9.8112 -10.7465 PRESSURE: 44999500 206.994 353.235 110.958 353.235 254.101 375.786 110.958 375.786 -122.288 GPRESSURE: 44999500 188.549 107.379 151.16 162.614 181.4 209.54 92.7494 244.128 11.8286 PRESSAVG: 44999500 -64.5684 -35.0879 -9.95439 -35.0879 27.4966 22.6712 -9.95439 22.6712 5.62707 GPRESSAVG: 44999500 -66.7072 -31.8632 -10.0951 -36.0054 28.1159 22.1145 -7.96393 25.0391 6.39365 TIMING: 44999500 CPU: 34383.8, 0.00889181/step Wall: 34383.8, 0.00889181/step, 12.351 hours remaining, 3756.468750 MB of memory in use. ENERGY: 44999500 1852.4430 10235.1147 6879.5311 79.2123 -67750.9648 -632.2036 0.0000 0.0000 21956.2028 -27380.6645 310.2742 -49336.8672 -27216.3077 310.6518 112.9353 127.2593 309831.3308 -10.4816 -10.7326 PRESSURE: 45000000 540.285 104.781 172.364 104.781 -157.169 629.499 172.364 629.499 -614.46 GPRESSURE: 45000000 557.682 10.1061 207.665 91.6103 -214.024 683.907 87.3196 545.846 -517.841 PRESSAVG: 45000000 -23.9303 -39.459 31.9057 -39.459 45.6672 47.2861 31.9057 47.2861 -9.85333 GPRESSAVG: 45000000 -24.071 -38.9476 29.9575 -40.2285 45.1638 46.5884 33.489 46.1173 -9.9256 TIMING: 45000000 CPU: 34388.2, 0.00887232/step Wall: 34388.2, 0.00887232/step, 12.3227 hours remaining, 3756.468750 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: 45000000 1859.5678 10368.7388 6889.1194 99.6632 -68139.4774 -507.1835 0.0000 0.0000 22051.4381 -27378.1337 311.6200 -49429.5717 -27206.4565 309.7119 -77.1145 -58.0610 310078.1987 3.9612 3.7224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000000 WRITING COORDINATES TO DCD FILE AT STEP 45000000 WRITING COORDINATES TO RESTART FILE AT STEP 45000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45000500 -13.6973 -223.146 -171.925 -223.146 -153.63 -18.4225 -171.925 -18.4225 -377.863 GPRESSURE: 45000500 -169.711 -200.11 -182.28 -151.408 -71.3323 -35.2598 -88.0861 -103.993 -313.469 PRESSAVG: 45000500 16.2393 5.1623 12.7201 5.1623 -12.2155 38.4788 12.7201 38.4788 -6.06965 GPRESSAVG: 45000500 17.1183 4.12367 12.8255 9.82181 -11.9053 37.8999 11.2826 39.8695 -8.16726 TIMING: 45000500 CPU: 34392.7, 0.00891034/step Wall: 34392.7, 0.00891034/step, 12.3742 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45000500 1849.3462 10403.8909 6875.8219 68.6576 -67979.2141 -696.2862 0.0000 0.0000 21950.6380 -27527.1457 310.1955 -49477.7837 -27356.7597 309.7357 -181.7303 -184.8374 310031.8048 -0.6819 -0.9848 LDB: ============= START OF LOAD BALANCING ============== 34394.6 LDB: ============== END OF LOAD BALANCING =============== 34394.6 LDB: =============== DONE WITH MIGRATION ================ 34394.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34395 LDB: Largest compute 280 load 0.039761 is 13.2% of average load 0.301679 LDB: Average compute 0.011397 is 3.8% of average load 0.301679 LDB: TIME 34395 LOAD: AVG 0.301679 MAX 0.324343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34395 LOAD: AVG 0.301679 MAX 0.324343 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34395 LOAD: AVG 0.301679 MAX 0.319444 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34395 LDB: =============== DONE WITH MIGRATION ================ 34395 Info: useSync: 1 useProxySync: 0 PRESSURE: 45001000 -699.567 -59.7111 -15.2485 -59.7111 -529.987 667.967 -15.2485 667.967 -346.285 GPRESSURE: 45001000 -643.864 -106.916 -87.2797 60.9752 -528.556 708.681 -149.423 444.719 -333.493 PRESSAVG: 45001000 60.4982 -70.3211 21.8315 -70.3211 -29.4824 83.9047 21.8315 83.9047 -3.47711 GPRESSAVG: 45001000 60.2322 -71.1232 20.65 -71.6498 -32.6101 83.055 24.4271 82.9345 -2.3273 TIMING: 45001000 CPU: 34397.1, 0.0089092/step Wall: 34397.1, 0.0089092/step, 12.3714 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45001000 1933.0135 10362.7718 6840.2065 87.6788 -67930.6607 -637.0483 0.0000 0.0000 21869.0883 -27474.9501 309.0431 -49344.0383 -27302.2670 309.6702 -525.2797 -501.9709 311300.4367 9.1796 8.4316 PRESSURE: 45001500 -23.9916 -256.473 -236.165 -256.473 318.362 414.497 -236.165 414.497 21.6281 GPRESSURE: 45001500 90.2492 -127.665 -202.85 -219.403 310.921 400.057 -174.553 502.269 54.8128 PRESSAVG: 45001500 81.7893 -34.3266 36.2654 -34.3266 -11.6947 2.41247 36.2654 2.41247 -2.37482 GPRESSAVG: 45001500 81.3061 -32.6844 37.5326 -34.744 -12.3796 0.806968 37.6447 2.54746 -0.526496 TIMING: 45001500 CPU: 34401.6, 0.00890686/step Wall: 34401.6, 0.00890686/step, 12.3669 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45001500 1843.5916 10408.9567 6864.0984 85.3523 -67924.7811 -585.3998 0.0000 0.0000 21832.2912 -27475.8908 308.5231 -49308.1820 -27311.2064 309.6381 105.3328 151.9942 310729.0568 22.5732 22.8000 PRESSURE: 45002000 216.667 -40.6548 371.363 -40.6548 215.164 113.746 371.363 113.746 505.679 GPRESSURE: 45002000 308.39 61.4691 289.11 -132.796 302.962 231.167 511.548 281.418 365.698 PRESSAVG: 45002000 0.870026 32.2362 66.6659 32.2362 11.6712 46.0631 66.6659 46.0631 12.3177 GPRESSAVG: 45002000 0.570415 32.1684 66.3606 31.4846 11.9461 45.9863 66.4851 44.7493 11.7595 TIMING: 45002000 CPU: 34406, 0.00886835/step Wall: 34406, 0.00886835/step, 12.3122 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45002000 1854.6086 10260.0407 6850.6037 79.3475 -68056.0127 -413.3093 0.0000 0.0000 21889.1996 -27535.5219 309.3273 -49424.7215 -27358.0016 309.1420 312.5032 325.6836 310942.4983 8.2863 8.0920 LDB: ============= START OF LOAD BALANCING ============== 34408.8 LDB: ============== END OF LOAD BALANCING =============== 34408.8 LDB: =============== DONE WITH MIGRATION ================ 34408.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34409.2 LDB: Largest compute 280 load 0.040208 is 13.3% of average load 0.301348 LDB: Average compute 0.011340 is 3.8% of average load 0.301348 LDB: TIME 34409.2 LOAD: AVG 0.301348 MAX 0.325467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34409.2 LOAD: AVG 0.301348 MAX 0.325467 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34409.2 LOAD: AVG 0.301348 MAX 0.317759 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34409.2 LDB: =============== DONE WITH MIGRATION ================ 34409.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45002500 614.353 -84.1718 -179.71 -84.1718 -488.047 365.869 -179.71 365.869 -61.6936 GPRESSURE: 45002500 520.948 243.091 -256.049 135.957 -281.001 403.374 -13.8379 333.127 -61.7478 PRESSAVG: 45002500 85.3214 48.412 63.8133 48.412 -20.5715 140.891 63.8133 140.891 12.6313 GPRESSAVG: 45002500 88.1852 48.8656 63.273 47.6841 -21.7949 138.962 67.1585 140.061 12.1857 TIMING: 45002500 CPU: 34410.4, 0.00887159/step Wall: 34410.4, 0.00887159/step, 12.3155 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45002500 1966.9302 10224.9404 6857.3907 77.3495 -67912.5689 -458.5659 0.0000 0.0000 21848.9930 -27395.5309 308.7592 -49244.5239 -27220.7841 309.9504 21.5375 59.3999 311448.2691 25.7937 26.1920 PRESSURE: 45003000 -460.781 -20.7553 -32.677 -20.7553 120.725 -6.04487 -32.677 -6.04487 -387.215 GPRESSURE: 45003000 -541.778 33.3079 95.4064 -51.3737 152.097 56.537 -98.4172 -123.978 -330.139 PRESSAVG: 45003000 33.1976 8.27454 2.73759 8.27454 -71.8963 119.581 2.73759 119.581 -7.81963 GPRESSAVG: 45003000 32.9698 9.54595 3.77287 7.53092 -72.707 122.197 3.55491 121.254 -6.53969 TIMING: 45003000 CPU: 34414.9, 0.00883231/step Wall: 34414.9, 0.00883231/step, 12.2597 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45003000 1914.6813 10520.4113 6875.3787 85.3917 -67755.3114 -705.3699 0.0000 0.0000 21710.7445 -27354.0737 306.8055 -49064.8182 -27191.0357 308.7144 -242.4238 -239.9403 312648.5017 -15.5061 -15.4256 PRESSURE: 45003500 138.366 -310.975 -76.1514 -310.975 333.512 79.369 -76.1514 79.369 384.149 GPRESSURE: 45003500 31.6532 -296.706 42.3476 -281.967 544.424 84.3559 62.8933 2.8403 351.034 PRESSAVG: 45003500 12.129 -47.9265 19.3712 -47.9265 -29.7166 47.9661 19.3712 47.9661 7.00989 GPRESSAVG: 45003500 11.7872 -48.2252 19.2015 -47.0341 -30.5911 48.7153 20.0437 47.6318 7.00909 TIMING: 45003500 CPU: 34419.3, 0.00884733/step Wall: 34419.3, 0.00884733/step, 12.2794 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45003500 1899.9067 10336.7815 6882.1569 81.5167 -67973.3066 -412.3514 0.0000 0.0000 22037.7241 -27147.5721 311.4262 -49185.2962 -26974.5853 309.5535 285.3424 309.0370 310683.5070 -3.5259 -3.9316 LDB: ============= START OF LOAD BALANCING ============== 34423 LDB: ============== END OF LOAD BALANCING =============== 34423 LDB: =============== DONE WITH MIGRATION ================ 34423 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34423.4 LDB: Largest compute 280 load 0.042532 is 14.2% of average load 0.300093 LDB: Average compute 0.011328 is 3.8% of average load 0.300093 LDB: TIME 34423.4 LOAD: AVG 0.300093 MAX 0.327888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34423.4 LOAD: AVG 0.300093 MAX 0.327888 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34423.4 LOAD: AVG 0.300093 MAX 0.317803 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34423.4 LDB: =============== DONE WITH MIGRATION ================ 34423.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45004000 186.971 172.6 84.2048 172.6 -795.58 85.2592 84.2048 85.2592 -423.274 GPRESSURE: 45004000 130.403 259.819 174.319 90.5692 -702.752 162.629 -9.8386 15.1294 -434.142 PRESSAVG: 45004000 -30.1905 -45.1075 33.2395 -45.1075 -24.8146 16.1153 33.2395 16.1153 -2.64554 GPRESSAVG: 45004000 -29.2764 -44.2011 33.4079 -45.3079 -23.8582 17.9951 34.1523 16.8239 -2.5407 TIMING: 45004000 CPU: 34423.7, 0.00891564/step Wall: 34423.7, 0.00891564/step, 12.3729 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45004000 1890.3517 10342.6558 6876.0984 75.9924 -67786.9651 -507.7444 0.0000 0.0000 21921.3911 -27188.2201 309.7822 -49109.6113 -27023.5365 310.5781 -343.9609 -335.4969 311295.5801 -19.2169 -18.5584 PRESSURE: 45004500 -286.829 -106.303 276.382 -106.303 104.055 -18.1132 276.382 -18.1132 62.532 GPRESSURE: 45004500 -158.061 -44.6094 195.938 -105.706 -45.7629 78.4229 231.423 -165.142 134.404 PRESSAVG: 45004500 34.5794 21.3981 10.9633 21.3981 -43.8854 20.2311 10.9633 20.2311 -17.7782 GPRESSAVG: 45004500 34.5419 20.3204 12.2511 21.0098 -45.8215 17.6891 10.4056 19.7084 -19.1183 TIMING: 45004500 CPU: 34428.2, 0.00890991/step Wall: 34428.2, 0.00890991/step, 12.3637 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45004500 1865.5381 10354.5765 6869.9529 80.2140 -67856.8857 -558.4474 0.0000 0.0000 21792.0645 -27452.9871 307.9547 -49245.0516 -27300.9750 310.4083 -40.0805 -23.1399 311009.8664 -9.0281 -10.1326 PRESSURE: 45005000 303.543 -131.528 -422.169 -131.528 -215.45 15.7404 -422.169 15.7404 511.589 GPRESSURE: 45005000 389.513 -150.327 -456.894 -345.507 -228.399 18.8936 -457.49 11.765 465.033 PRESSAVG: 45005000 91.6467 18.9361 7.82513 18.9361 -70.7833 50.7566 7.82513 50.7566 -11.6562 GPRESSAVG: 45005000 91.363 21.5287 8.62403 17.321 -73.8679 50.013 9.52636 48.5827 -10.2901 TIMING: 45005000 CPU: 34432.7, 0.00900638/step Wall: 34432.7, 0.00900638/step, 12.4964 hours remaining, 3756.468750 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: 45005000 1911.9224 10308.3876 6853.0708 89.2269 -68140.4530 -359.1096 0.0000 0.0000 21816.6720 -27520.2829 308.3024 -49336.9548 -27355.4415 308.8651 199.8942 208.7156 310686.6595 3.0691 2.4017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45005000 WRITING COORDINATES TO DCD FILE AT STEP 45005000 WRITING COORDINATES TO RESTART FILE AT STEP 45005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45005000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34437.3 LDB: ============== END OF LOAD BALANCING =============== 34437.3 LDB: =============== DONE WITH MIGRATION ================ 34437.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34437.7 LDB: Largest compute 280 load 0.040397 is 13.4% of average load 0.301906 LDB: Average compute 0.011349 is 3.8% of average load 0.301906 LDB: TIME 34437.7 LOAD: AVG 0.301906 MAX 0.323577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34437.7 LOAD: AVG 0.301906 MAX 0.323577 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34437.7 LOAD: AVG 0.301906 MAX 0.319956 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34437.7 LDB: =============== DONE WITH MIGRATION ================ 34437.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45005500 11.2076 27.0341 -96.8489 27.0341 694.721 26.5424 -96.8489 26.5424 -101.051 GPRESSURE: 45005500 20.6569 66.7094 77.8556 -92.3536 682.97 47.8523 -178.448 -32.3006 -124.671 PRESSAVG: 45005500 78.6738 -19.9723 24.1666 -19.9723 -66.3976 -80.0721 24.1666 -80.0721 13.7145 GPRESSAVG: 45005500 76.8032 -18.9414 21.5241 -19.4914 -65.2497 -80.7827 22.6723 -78.9553 13.0728 TIMING: 45005500 CPU: 34437.2, 0.00899241/step Wall: 34437.2, 0.00899241/step, 12.4757 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45005500 1840.3241 10302.0166 6856.2408 77.2649 -67854.7203 -510.9672 0.0000 0.0000 21985.5458 -27304.2954 310.6888 -49289.8411 -27127.0975 309.6293 201.6262 192.9854 312088.6814 8.6636 8.2088 PRESSURE: 45006000 3.56585 -316.81 -106.047 -316.81 -495.923 -123.014 -106.047 -123.014 -45.0406 GPRESSURE: 45006000 -89.358 -195.568 -49.4613 -418.08 -338.272 -246.55 -63.756 37.4264 -102.872 PRESSAVG: 45006000 59.06 -10.2945 18.2694 -10.2945 -59.2362 -40.1063 18.2694 -40.1063 23.0823 GPRESSAVG: 45006000 59.3928 -12.4995 20.4239 -11.29 -59.354 -40.0207 17.4326 -39.8721 23.0796 TIMING: 45006000 CPU: 34441.6, 0.00890604/step Wall: 34441.6, 0.00890604/step, 12.3547 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45006000 1859.2139 10357.2774 6938.1839 92.4568 -67624.9181 -606.2782 0.0000 0.0000 21893.6320 -27090.4322 309.3900 -48984.0642 -26925.0387 310.2141 -179.1324 -176.8338 311609.0645 7.6354 7.7061 PRESSURE: 45006500 139.194 224.261 351.786 224.261 141.87 -33.6456 351.786 -33.6456 -421.699 GPRESSURE: 45006500 164.744 58.13 241.69 295.607 27.8762 -142.086 134.919 118.333 -297.658 PRESSAVG: 45006500 82.9799 -35.5252 -39.1224 -35.5252 -45.5496 19.694 -39.1224 19.694 24.2239 GPRESSAVG: 45006500 84.5361 -35.5886 -38.9227 -35.1482 -46.2132 20.0667 -37.1972 18.0779 21.6135 TIMING: 45006500 CPU: 34446.1, 0.0088851/step Wall: 34446.1, 0.0088851/step, 12.3244 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45006500 1894.8102 10358.2856 6942.1353 81.7671 -67595.2525 -617.7483 0.0000 0.0000 21885.1564 -27050.8461 309.2702 -48936.0025 -26879.7429 310.4976 -46.8785 -35.0127 311179.4840 20.5514 19.9788 LDB: ============= START OF LOAD BALANCING ============== 34451.6 LDB: ============== END OF LOAD BALANCING =============== 34451.6 LDB: =============== DONE WITH MIGRATION ================ 34451.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34451.9 LDB: Largest compute 280 load 0.042118 is 14.0% of average load 0.301175 LDB: Average compute 0.011319 is 3.8% of average load 0.301175 LDB: TIME 34451.9 LOAD: AVG 0.301175 MAX 0.326591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34451.9 LOAD: AVG 0.301175 MAX 0.326591 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34451.9 LOAD: AVG 0.301175 MAX 0.318828 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34451.9 LDB: =============== DONE WITH MIGRATION ================ 34451.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45007000 439.943 60.1504 -74.5618 60.1504 127.963 -112.071 -74.5618 -112.071 -423.511 GPRESSURE: 45007000 424.954 -39.9963 -0.827666 -66.4913 212.707 -233.709 -215.832 -7.76682 -423.911 PRESSAVG: 45007000 32.4809 19.5958 17.4154 19.5958 -94.3326 -30.571 17.4154 -30.571 42.442 GPRESSAVG: 45007000 31.5181 20.5487 16.3688 19.5275 -94.1393 -30.8797 19.4706 -30.6179 40.4301 TIMING: 45007000 CPU: 34450.5, 0.00890245/step Wall: 34450.5, 0.00890245/step, 12.3472 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45007000 1825.0201 10387.0338 6879.7732 96.2442 -67550.7011 -737.1346 0.0000 0.0000 21997.3512 -27102.4132 310.8557 -49099.7644 -26925.6189 310.3980 48.1315 71.2499 311221.1261 -6.4699 -7.3970 PRESSURE: 45007500 236.305 -112.567 -207.822 -112.567 247.531 4.67549 -207.822 4.67549 -9.89615 GPRESSURE: 45007500 268.432 124.105 -260.727 -150.479 271.897 127.384 -270.405 251.329 -26.9196 PRESSAVG: 45007500 80.1549 22.8002 12.8346 22.8002 -10.5498 -37.6304 12.8346 -37.6304 3.10192 GPRESSAVG: 45007500 79.9355 24.1629 12.0319 22.6345 -11.5699 -37.1882 12.9354 -37.5879 3.44633 TIMING: 45007500 CPU: 34455, 0.00890228/step Wall: 34455, 0.00890229/step, 12.3457 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45007500 1843.8521 10443.1922 6928.7629 85.4387 -67626.8742 -762.9995 0.0000 0.0000 22015.2970 -27073.3308 311.1093 -49088.6279 -26908.4249 311.1402 157.9801 171.1364 310007.8616 24.2357 23.9373 PRESSURE: 45008000 283.563 -6.77819 -143.45 -6.77819 -94.5294 -121.92 -143.45 -121.92 -65.0509 GPRESSURE: 45008000 124.695 -13.8539 -166.355 -92.8184 -36.3241 -105.907 -52.0643 -79.8624 166.158 PRESSAVG: 45008000 109.507 -35.5964 0.705995 -35.5964 -106.438 35.0495 0.705995 35.0495 14.8778 GPRESSAVG: 45008000 108.499 -35.7106 2.36992 -35.1717 -106.968 33.9689 0.83513 32.8891 16.5426 TIMING: 45008000 CPU: 34459.4, 0.00890538/step Wall: 34459.4, 0.00890538/step, 12.3488 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45008000 1899.6632 10402.7999 6851.5419 81.0533 -67699.2123 -682.8689 0.0000 0.0000 22034.4439 -27112.5791 311.3799 -49147.0229 -26931.9056 311.2286 41.3275 84.8431 310866.6573 5.9825 6.0246 PRESSURE: 45008500 289.269 287.543 -16.022 287.543 -32.469 101.001 -16.022 101.001 -9.29565 GPRESSURE: 45008500 415.453 343.64 -43.7277 335.014 -26.0449 135.05 125.825 106.104 -69.4205 PRESSAVG: 45008500 41.4986 -24.6481 -15.1647 -24.6481 -107.701 16.9508 -15.1647 16.9508 -4.61067 GPRESSAVG: 45008500 42.3848 -25.0135 -18.1521 -24.932 -106.491 15.2081 -14.6006 16.9805 -4.8965 TIMING: 45008500 CPU: 34463.9, 0.00892073/step Wall: 34463.9, 0.00892073/step, 12.3688 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45008500 1878.3920 10371.8591 6872.2687 74.2250 -67759.0094 -697.8020 0.0000 0.0000 21906.1361 -27353.9305 309.5667 -49260.0666 -27175.1674 310.8180 82.5014 106.6625 311003.8237 -23.6045 -23.0011 LDB: ============= START OF LOAD BALANCING ============== 34465.8 LDB: ============== END OF LOAD BALANCING =============== 34465.8 LDB: =============== DONE WITH MIGRATION ================ 34465.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34466.2 LDB: Largest compute 280 load 0.040694 is 13.5% of average load 0.301787 LDB: Average compute 0.011368 is 3.8% of average load 0.301787 LDB: TIME 34466.2 LOAD: AVG 0.301787 MAX 0.331912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34466.2 LOAD: AVG 0.301787 MAX 0.331912 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34466.2 LOAD: AVG 0.301787 MAX 0.319626 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34466.2 LDB: =============== DONE WITH MIGRATION ================ 34466.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45009000 -439.45 144.48 207.379 144.48 158.657 159.656 207.379 159.656 -301.135 GPRESSURE: 45009000 -402.577 44.1818 150.162 111.092 150.062 76.0634 286.343 179.828 -355.485 PRESSAVG: 45009000 38.9188 4.49211 17.1889 4.49211 -60.1699 -23.2652 17.1889 -23.2652 4.18162 GPRESSAVG: 45009000 38.5042 2.86143 17.5057 3.77656 -60.7909 -22.8044 16.1282 -23.6401 3.65022 TIMING: 45009000 CPU: 34468.4, 0.00896191/step Wall: 34468.4, 0.00896191/step, 12.4247 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45009000 1853.3693 10303.0450 6886.0188 79.7695 -68062.3109 -535.7725 0.0000 0.0000 22082.0674 -27393.8134 312.0528 -49475.8809 -27222.5975 310.0964 -193.9761 -202.6666 311110.8450 -5.6898 -6.2121 PRESSURE: 45009500 -68.4939 118.075 -167.341 118.075 -821.611 -138.772 -167.341 -138.772 -682.979 GPRESSURE: 45009500 -62.9188 65.9394 -166.44 76.249 -717.343 -121.946 -316.678 -52.9633 -746.018 PRESSAVG: 45009500 14.948 9.18867 -33.6464 9.18867 -11.9501 -17.7449 -33.6464 -17.7449 29.2758 GPRESSAVG: 45009500 16.5956 7.76083 -32.8134 7.18116 -9.32973 -18.1763 -35.3701 -17.5094 29.2709 TIMING: 45009500 CPU: 34472.9, 0.00900906/step Wall: 34472.9, 0.00900906/step, 12.4888 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45009500 1848.4169 10283.5970 6862.4067 88.4731 -67843.0308 -625.4763 0.0000 0.0000 21977.1345 -27408.4788 310.5700 -49385.6133 -27236.5968 309.9394 -524.3612 -508.7600 310975.5558 10.7579 12.1789 PRESSURE: 45010000 -334.717 384.402 288.213 384.402 -1060.39 -340.936 288.213 -340.936 -650.057 GPRESSURE: 45010000 -483.263 447.725 82.6908 403.553 -867.19 -396.69 159.187 -281.863 -586.021 PRESSAVG: 45010000 22.1823 -52.0327 -38.0086 -52.0327 -22.6212 -4.08219 -38.0086 -4.08219 -6.01843 GPRESSAVG: 45010000 22.4514 -52.5277 -39.249 -50.7356 -23.2813 -3.16467 -35.9832 -6.24612 -6.0666 TIMING: 45010000 CPU: 34477.4, 0.00897516/step Wall: 34477.4, 0.00897516/step, 12.4406 hours remaining, 3756.468750 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: 45010000 1865.0901 10401.4777 6889.1440 73.1737 -67905.3952 -635.0053 0.0000 0.0000 21903.2008 -27408.3141 309.5252 -49311.5150 -27232.2768 309.2706 -681.7197 -645.4912 312144.0708 -2.1524 -2.2989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45010000 WRITING COORDINATES TO DCD FILE AT STEP 45010000 WRITING COORDINATES TO RESTART FILE AT STEP 45010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45010000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34480.2 LDB: ============== END OF LOAD BALANCING =============== 34480.2 LDB: =============== DONE WITH MIGRATION ================ 34480.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34480.6 LDB: Largest compute 280 load 0.039865 is 13.2% of average load 0.301622 LDB: Average compute 0.011369 is 3.8% of average load 0.301622 LDB: TIME 34480.6 LOAD: AVG 0.301622 MAX 0.326838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34480.6 LOAD: AVG 0.301622 MAX 0.326838 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34480.6 LOAD: AVG 0.301622 MAX 0.319561 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34480.6 LDB: =============== DONE WITH MIGRATION ================ 34480.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45010500 71.2081 243.425 -448.396 243.425 -789.735 124.868 -448.396 124.868 -514.618 GPRESSURE: 45010500 -32.4012 235.82 -410.84 145.304 -657.781 120.818 -496.693 99.7156 -585.3 PRESSAVG: 45010500 67.2127 -44.4619 -14.5368 -44.4619 -51.7607 21.7369 -14.5368 21.7369 -34.4703 GPRESSAVG: 45010500 66.5337 -47.1401 -14.0516 -46.7282 -52.356 20.7835 -13.4455 19.6362 -31.6846 TIMING: 45010500 CPU: 34481.9, 0.00900632/step Wall: 34481.9, 0.00900632/step, 12.4825 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45010500 1845.2281 10413.2178 6878.6690 78.3758 -67909.6998 -619.0694 0.0000 0.0000 21831.7547 -27481.5238 308.5155 -49313.2785 -27300.2370 308.3830 -411.0483 -425.1608 312265.3006 -6.3394 -5.8356 PRESSURE: 45011000 229.623 1.99527 62.9174 1.99527 777.976 -520.38 62.9174 -520.38 143.578 GPRESSURE: 45011000 296.569 -27.3819 145.044 -211.602 661.611 -486.037 15.9252 -397.22 265.728 PRESSAVG: 45011000 30.3235 12.506 50.9755 12.506 -42.7564 -50.8718 50.9755 -50.8718 28.0348 GPRESSAVG: 45011000 30.7649 11.8967 51.8937 14.5283 -42.3569 -52.1414 50.93 -50.2504 27.2102 TIMING: 45011000 CPU: 34486.4, 0.00898531/step Wall: 34486.4, 0.00898531/step, 12.4521 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45011000 1828.7252 10292.2058 6896.1989 71.6862 -67670.1304 -592.9182 0.0000 0.0000 21958.5158 -27215.7166 310.3069 -49174.2324 -27044.7831 309.4352 383.7257 407.9694 310003.3709 5.2006 5.2061 PRESSURE: 45011500 -389.067 -9.24332 20.8649 -9.24332 278.432 -331.364 20.8649 -331.364 415.562 GPRESSURE: 45011500 -271.749 -76.1355 -52.1856 -0.804563 190.461 -348.309 74.5948 -287.868 470.531 PRESSAVG: 45011500 31.3304 -39.7652 7.73573 -39.7652 6.18404 -0.407138 7.73573 -0.407138 9.95118 GPRESSAVG: 45011500 30.6019 -40.6557 5.70267 -38.7946 7.53715 -1.12231 7.37433 0.0555862 10.2835 TIMING: 45011500 CPU: 34490.8, 0.00893651/step Wall: 34490.8, 0.00893651/step, 12.3833 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45011500 1844.3025 10330.2619 6926.2219 89.3144 -67803.0593 -629.8490 0.0000 0.0000 21977.3301 -27265.4774 310.5727 -49242.8075 -27090.8219 310.4739 101.6424 129.7475 309988.7563 15.8219 16.1409 LDB: ============= START OF LOAD BALANCING ============== 34494.6 LDB: ============== END OF LOAD BALANCING =============== 34494.6 LDB: =============== DONE WITH MIGRATION ================ 34494.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34494.9 LDB: Largest compute 2551 load 0.037724 is 12.5% of average load 0.301250 LDB: Average compute 0.011355 is 3.8% of average load 0.301250 LDB: TIME 34494.9 LOAD: AVG 0.30125 MAX 0.323777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34494.9 LOAD: AVG 0.30125 MAX 0.323777 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34494.9 LOAD: AVG 0.30125 MAX 0.319316 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34494.9 LDB: =============== DONE WITH MIGRATION ================ 34494.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45012000 292.58 -278.791 -123.378 -278.791 -75.2369 -50.4708 -123.378 -50.4708 -447.336 GPRESSURE: 45012000 393.498 -202.706 -62.1933 -259.486 21.6098 -38.4266 -174.211 -34.2075 -485.631 PRESSAVG: 45012000 33.6172 -56.3779 41.9413 -56.3779 -63.6262 -7.3904 41.9413 -7.3904 1.27846 GPRESSAVG: 45012000 34.1148 -52.9476 42.353 -57.0729 -63.4568 -7.68293 42.9364 -6.16261 0.992436 TIMING: 45012000 CPU: 34495.3, 0.00893076/step Wall: 34495.3, 0.00893076/step, 12.3741 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45012000 1878.8205 10366.7652 6896.0773 83.3636 -67733.3575 -678.4096 0.0000 0.0000 22003.7137 -27183.0267 310.9456 -49186.7405 -27009.5260 309.9446 -76.6644 -23.5076 309733.1071 -9.5769 -9.4499 PRESSURE: 45012500 -5.42932 82.0293 193.294 82.0293 476.667 -271.087 193.294 -271.087 1057.66 GPRESSURE: 45012500 192.055 118.624 63.4691 -48.6526 415.594 -118.758 321.535 -103.243 896.432 PRESSAVG: 45012500 -4.97088 -74.5396 -26.2571 -74.5396 -22.238 -9.15522 -26.2571 -9.15522 0.572293 GPRESSAVG: 45012500 -5.72386 -73.1081 -26.3359 -75.482 -21.0991 -10.9288 -25.248 -11.2043 0.579378 TIMING: 45012500 CPU: 34499.8, 0.00898987/step Wall: 34499.8, 0.00898987/step, 12.4547 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45012500 1774.8388 10253.6297 6921.9864 77.6604 -67686.5872 -490.1932 0.0000 0.0000 22104.1588 -27044.5064 312.3650 -49148.6652 -26865.1858 311.2597 509.6325 501.3605 311290.3238 -8.8789 -8.7479 PRESSURE: 45013000 327.062 -27.7244 -196.836 -27.7244 -465.597 264.552 -196.836 264.552 -123.712 GPRESSURE: 45013000 239.319 117.08 -237.706 -157.561 -229.136 96.0769 24.7138 315.085 -233 PRESSAVG: 45013000 12.1372 -50.198 27.9393 -50.198 10.8562 2.44528 27.9393 2.44528 3.09924 GPRESSAVG: 45013000 13.0895 -50.3094 29.3511 -47.9437 9.8801 3.77214 28.5562 3.4244 2.37624 TIMING: 45013000 CPU: 34504.2, 0.00889367/step Wall: 34504.2, 0.00889367/step, 12.3202 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45013000 1925.4442 10326.9211 6882.1218 70.5557 -67624.2029 -704.8609 0.0000 0.0000 22103.9354 -27020.0855 312.3619 -49124.0208 -26845.1240 310.8251 -87.4159 -74.2724 311007.4866 8.6975 8.4486 LDB: ============= START OF LOAD BALANCING ============== 34508.9 LDB: ============== END OF LOAD BALANCING =============== 34508.9 LDB: =============== DONE WITH MIGRATION ================ 34508.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34509.2 LDB: Largest compute 2551 load 0.040644 is 13.5% of average load 0.301539 LDB: Average compute 0.011368 is 3.8% of average load 0.301539 LDB: TIME 34509.2 LOAD: AVG 0.301539 MAX 0.321098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34509.2 LOAD: AVG 0.301539 MAX 0.321098 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34509.2 LOAD: AVG 0.301539 MAX 0.319142 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34509.2 LDB: =============== DONE WITH MIGRATION ================ 34509.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45013500 -590.474 129.044 -212.121 129.044 -646.341 34.1967 -212.121 34.1967 234.681 GPRESSURE: 45013500 -418.217 -199 -158.751 141.694 -555.591 -41.1131 5.53276 -290.893 -25.8536 PRESSAVG: 45013500 25.6067 -94.6425 36.1893 -94.6425 3.82491 11.2041 36.1893 11.2041 -28.4009 GPRESSAVG: 45013500 26.9296 -97.0959 37.3003 -93.7158 4.8265 11.1753 38.4063 10.4379 -27.7489 TIMING: 45013500 CPU: 34508.7, 0.00897342/step Wall: 34508.7, 0.00897342/step, 12.4294 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45013500 1859.3485 10418.0368 6922.9180 85.5167 -67514.2784 -797.7200 0.0000 0.0000 21896.7720 -27129.4064 309.4343 -49026.1784 -26951.7453 310.9917 -334.0446 -333.2206 312316.9481 0.3436 1.3357 PRESSURE: 45014000 371.073 -214.139 -123.377 -214.139 -158.691 63.4472 -123.377 63.4472 -474.271 GPRESSURE: 45014000 336.847 -23.3954 -28.8086 -205.739 -162.35 104.984 -85.8036 -118.448 -324.247 PRESSAVG: 45014000 -4.9091 -56.6858 -21.3879 -56.6858 15.3688 -32.9104 -21.3879 -32.9104 -25.6751 GPRESSAVG: 45014000 -6.70671 -55.525 -20.0073 -58.4927 15.2348 -31.0818 -22.187 -32.9411 -24.7782 TIMING: 45014000 CPU: 34513.2, 0.00892914/step Wall: 34513.2, 0.00892914/step, 12.3669 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45014000 1868.4915 10404.0260 6912.6139 87.0939 -67633.0474 -573.8366 0.0000 0.0000 21893.7420 -27040.9167 309.3915 -48934.6587 -26876.6632 311.4077 -87.2961 -49.9168 311012.2528 -5.0718 -5.4167 PRESSURE: 45014500 576.908 -131.24 98.7422 -131.24 472.971 -4.96953 98.7422 -4.96953 574.639 GPRESSURE: 45014500 737.05 -322.792 170.518 -150.122 501.307 20.5196 84.2392 -38.6173 430.929 PRESSAVG: 45014500 97.0512 -43.7447 43.7361 -43.7447 -63.9294 -0.679761 43.7361 -0.679761 -8.5911 GPRESSAVG: 45014500 95.4325 -43.7225 43.2368 -43.9723 -64.0086 -2.77079 45.2875 -0.745462 -7.87248 TIMING: 45014500 CPU: 34517.7, 0.00897913/step Wall: 34517.7, 0.00897913/step, 12.4349 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45014500 1821.1068 10417.0964 6875.0829 82.9126 -67949.0503 -490.4891 0.0000 0.0000 21929.2912 -27314.0494 309.8939 -49243.3406 -27150.8370 309.9921 541.5063 556.4289 310250.5246 8.1769 7.8505 LDB: ============= START OF LOAD BALANCING ============== 34523.2 LDB: ============== END OF LOAD BALANCING =============== 34523.2 LDB: =============== DONE WITH MIGRATION ================ 34523.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34523.6 LDB: Largest compute 280 load 0.040491 is 13.4% of average load 0.301210 LDB: Average compute 0.011340 is 3.8% of average load 0.301210 LDB: TIME 34523.6 LOAD: AVG 0.30121 MAX 0.321553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34523.6 LOAD: AVG 0.30121 MAX 0.321553 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34523.6 LOAD: AVG 0.30121 MAX 0.318373 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34523.6 LDB: =============== DONE WITH MIGRATION ================ 34523.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45015000 506.308 251.599 -210.821 251.599 484.682 -87.0932 -210.821 -87.0932 138.991 GPRESSURE: 45015000 573.657 226.536 -256.522 -1.2607 453.919 -79.8865 -180.197 -153.675 181.798 PRESSAVG: 45015000 42.2772 -51.1369 24.2469 -51.1369 -34.7541 -10.4764 24.2469 -10.4764 -6.5028 GPRESSAVG: 45015000 44.237 -51.1545 25.1888 -50.3351 -36.7686 -10.9871 24.3466 -10.0269 -7.33915 TIMING: 45015000 CPU: 34522.2, 0.00896665/step Wall: 34522.2, 0.00896665/step, 12.4163 hours remaining, 3756.468750 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: 45015000 1857.7912 10368.5244 6859.2878 87.4275 -67710.9722 -559.5494 0.0000 0.0000 21845.6519 -27251.8389 308.7119 -49097.4907 -27083.9545 309.9181 376.6605 403.1248 311390.8824 0.3401 0.0431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45015000 WRITING COORDINATES TO DCD FILE AT STEP 45015000 WRITING COORDINATES TO RESTART FILE AT STEP 45015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45015500 -563.31 231.743 33.7822 231.743 -538.989 13.2942 33.7822 13.2942 -167.024 GPRESSURE: 45015500 -517.422 241.421 119.566 343.666 -535.928 -168.217 -90.6036 107.134 -180.417 PRESSAVG: 45015500 -24.3948 -91.9047 33.8117 -91.9047 4.06173 -26.0804 33.8117 -26.0804 22.5217 GPRESSAVG: 45015500 -24.6477 -92.9256 31.4892 -92.7105 4.20982 -25.5079 33.9345 -26.3239 22.3704 TIMING: 45015500 CPU: 34526.6, 0.00892603/step Wall: 34526.6, 0.00892602/step, 12.3588 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45015500 1848.1161 10413.3762 6944.0859 80.5961 -67547.3264 -748.4797 0.0000 0.0000 21799.6174 -27210.0144 308.0614 -49009.6318 -27036.9250 310.3327 -423.1078 -411.2558 311199.9995 0.7296 0.6442 PRESSURE: 45016000 -19.264 163.679 87.6567 163.679 -541.781 -44.0846 87.6567 -44.0846 -99.6435 GPRESSURE: 45016000 -12.884 151.14 174.048 171.316 -439.934 21.3972 254.23 99.668 -154.49 PRESSAVG: 45016000 86.9331 -64.8802 10.2349 -64.8802 -40.8954 -34.49 10.2349 -34.49 2.23049 GPRESSAVG: 45016000 88.9555 -63.9729 10.2609 -63.3107 -41.0911 -37.4264 11.9739 -31.8862 2.35067 TIMING: 45016000 CPU: 34531.1, 0.00903414/step Wall: 34531.1, 0.00903414/step, 12.5073 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45016000 1933.3879 10404.7647 6903.9364 86.5468 -67828.1812 -772.1411 0.0000 0.0000 21974.3119 -27297.3745 310.5301 -49271.6864 -27119.8024 310.5908 -220.2295 -202.4359 309370.1772 16.0894 16.7383 PRESSURE: 45016500 23.9444 -198.508 268.687 -198.508 219.818 312.592 268.687 312.592 -161.13 GPRESSURE: 45016500 6.49485 114.334 316.591 -416.942 82.9144 236.23 143.937 339.074 70.2234 PRESSAVG: 45016500 3.3858 1.98696 -13.4681 1.98696 0.778729 21.0233 -13.4681 21.0233 20.7682 GPRESSAVG: 45016500 4.7184 1.49723 -13.4978 2.40947 -0.516799 23.1657 -14.6604 20.4964 20.8879 TIMING: 45016500 CPU: 34535.6, 0.00899867/step Wall: 34535.6, 0.00899867/step, 12.4569 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45016500 1873.7198 10317.9788 6946.3074 88.1599 -67742.7428 -639.6066 0.0000 0.0000 21963.1952 -27192.9884 310.3730 -49156.1836 -27021.1598 310.5968 27.5441 53.2109 310294.8058 8.3109 8.3632 LDB: ============= START OF LOAD BALANCING ============== 34537.6 LDB: ============== END OF LOAD BALANCING =============== 34537.6 LDB: =============== DONE WITH MIGRATION ================ 34537.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34538 LDB: Largest compute 118 load 0.039082 is 13.0% of average load 0.301545 LDB: Average compute 0.011377 is 3.8% of average load 0.301545 LDB: TIME 34538 LOAD: AVG 0.301545 MAX 0.335162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34538 LOAD: AVG 0.301545 MAX 0.335162 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34538 LOAD: AVG 0.301545 MAX 0.318926 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34538 LDB: =============== DONE WITH MIGRATION ================ 34538 Info: useSync: 1 useProxySync: 0 PRESSURE: 45017000 -543.528 -212.271 101.357 -212.271 117.18 291.295 101.357 291.295 399.08 GPRESSURE: 45017000 -549.747 -212.903 108.122 -227.955 -29.3354 345.816 188.341 301.783 541.632 PRESSAVG: 45017000 55.3486 1.48836 3.09167 1.48836 -51.6068 -23.4074 3.09167 -23.4074 7.71546 GPRESSAVG: 45017000 55.3223 1.9027 2.39185 0.982674 -49.8611 -21.9286 3.19482 -23.2553 7.39698 TIMING: 45017000 CPU: 34540.1, 0.00897383/step Wall: 34540.1, 0.00897383/step, 12.4213 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45017000 1865.6821 10267.5898 6878.0514 89.1586 -68065.6357 -486.6338 0.0000 0.0000 22121.8702 -27329.9174 312.6153 -49451.7876 -27156.1978 310.8807 -9.0893 -12.4833 311686.5087 3.8191 4.2861 PRESSURE: 45017500 -183.473 19.2614 317.15 19.2614 398.074 -1.55561 317.15 -1.55561 496.23 GPRESSURE: 45017500 -183.414 -115.824 365.95 110.387 337.784 241.737 35.679 -82.7827 612.926 PRESSAVG: 45017500 27.4556 -24.6532 78.1817 -24.6532 -6.79877 11.8259 78.1817 11.8259 22.0155 GPRESSAVG: 45017500 28.0759 -26.13 76.1705 -27.278 -5.40701 12.3769 77.2495 15.1128 20.123 TIMING: 45017500 CPU: 34544.6, 0.00887755/step Wall: 34544.6, 0.00887755/step, 12.2868 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45017500 1896.9760 10235.9653 6856.4210 76.9617 -67953.6158 -613.6834 0.0000 0.0000 22039.6695 -27461.3057 311.4537 -49500.9752 -27285.0068 309.7846 236.9438 255.7653 310652.3571 14.2241 14.2639 PRESSURE: 45018000 137.29 268.681 -26.4081 268.681 546.212 252.549 -26.4081 252.549 -365.898 GPRESSURE: 45018000 254.996 109.16 -169.035 92.6514 446.77 200.847 290.236 187.646 -319.143 PRESSAVG: 45018000 -17.7246 18.5599 11.3817 18.5599 -22.6629 8.25143 11.3817 8.25143 -1.80376 GPRESSAVG: 45018000 -17.6223 17.5931 10.0955 19.0396 -22.4578 10.7803 13.9304 6.85253 -1.18153 TIMING: 45018000 CPU: 34549, 0.00890458/step Wall: 34549, 0.00890458/step, 12.3229 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45018000 1893.5721 10239.7742 6900.3216 80.6616 -68101.8769 -410.8087 0.0000 0.0000 21720.9527 -27677.4035 306.9498 -49398.3562 -27505.8046 308.1194 105.8678 127.5408 311820.2177 -14.0638 -13.7539 LDB: ============= START OF LOAD BALANCING ============== 34551.9 LDB: ============== END OF LOAD BALANCING =============== 34551.9 LDB: =============== DONE WITH MIGRATION ================ 34551.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34552.2 LDB: Largest compute 280 load 0.042061 is 14.0% of average load 0.301066 LDB: Average compute 0.011357 is 3.8% of average load 0.301066 LDB: TIME 34552.2 LOAD: AVG 0.301066 MAX 0.323869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34552.2 LOAD: AVG 0.301066 MAX 0.323869 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34552.2 LOAD: AVG 0.301066 MAX 0.319011 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34552.3 LDB: =============== DONE WITH MIGRATION ================ 34552.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45018500 480.458 399.695 200.249 399.695 965.744 -77.9788 200.249 -77.9788 -314.654 GPRESSURE: 45018500 553.159 237.883 194.628 553.829 853.858 -52.2185 14.7741 -173.191 -256.398 PRESSAVG: 45018500 12.9944 19.6987 7.62194 19.6987 -15.3778 0.920458 7.62194 0.920458 11.5058 GPRESSAVG: 45018500 13.7965 20.0147 8.06493 20.728 -17.1119 0.408954 5.37702 1.49252 9.80703 TIMING: 45018500 CPU: 34553.5, 0.00900424/step Wall: 34553.5, 0.00900424/step, 12.4596 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45018500 1888.4587 10404.0151 6867.1810 84.4041 -67898.2446 -496.3848 0.0000 0.0000 22018.3541 -27132.2164 311.1525 -49150.5705 -26965.5871 309.4864 377.1826 383.5400 311903.5727 3.0408 2.1639 PRESSURE: 45019000 538.145 -114.708 277.363 -114.708 511.908 26.5116 277.363 26.5116 447.906 GPRESSURE: 45019000 555.974 -67.1246 118.664 -300.983 617.701 6.43405 352.92 -152.22 332.619 PRESSAVG: 45019000 25.1094 -7.67655 -17.5397 -7.67655 -17.7573 -90.5846 -17.5397 -90.5846 -23.6961 GPRESSAVG: 45019000 25.852 -8.5261 -19.5195 -7.64419 -18.1464 -90.7148 -17.2946 -91.3506 -23.1056 TIMING: 45019000 CPU: 34558, 0.00891217/step Wall: 34558, 0.00891217/step, 12.331 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45019000 1863.8901 10418.7342 6924.3498 79.8925 -67863.2636 -659.8207 0.0000 0.0000 22045.3856 -27190.8321 311.5345 -49236.2177 -27008.7969 310.4585 499.3195 502.0980 309525.0017 -5.4480 -5.1333 PRESSURE: 45019500 -413.177 -482.985 -7.39602 -482.985 210.022 253.543 -7.39602 253.543 473.08 GPRESSURE: 45019500 -391.218 -392.864 -102.359 -436.341 300.439 172.828 -44.2833 200.548 353.673 PRESSAVG: 45019500 14.2868 -38.8763 25.999 -38.8763 -35.9431 -15.1234 25.999 -15.1234 31.1234 GPRESSAVG: 45019500 15.04 -39.8967 24.7341 -37.6381 -34.7494 -13.6895 24.9076 -16.0519 28.9713 TIMING: 45019500 CPU: 34562.4, 0.00889272/step Wall: 34562.4, 0.00889272/step, 12.3028 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45019500 1900.4376 10287.9827 6872.7915 95.3842 -67867.5886 -627.4920 0.0000 0.0000 22127.0861 -27211.3985 312.6890 -49338.4847 -27033.7048 310.9511 89.9748 87.6312 310024.3325 3.1557 3.0873 LDB: ============= START OF LOAD BALANCING ============== 34566.2 LDB: ============== END OF LOAD BALANCING =============== 34566.2 LDB: =============== DONE WITH MIGRATION ================ 34566.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34566.5 LDB: Largest compute 280 load 0.039239 is 13.0% of average load 0.302152 LDB: Average compute 0.011396 is 3.8% of average load 0.302152 LDB: TIME 34566.5 LOAD: AVG 0.302152 MAX 0.323684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34566.5 LOAD: AVG 0.302152 MAX 0.323684 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34566.5 LOAD: AVG 0.302152 MAX 0.319908 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34566.5 LDB: =============== DONE WITH MIGRATION ================ 34566.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45020000 99.3647 372.155 -104.674 372.155 13.6476 127.826 -104.674 127.826 -325.831 GPRESSURE: 45020000 129.187 387.783 -50.1624 505.254 -33.7828 148.52 -258.073 -35.7215 -261.505 PRESSAVG: 45020000 -19.0446 6.54536 1.15011 6.54536 8.89251 -41.4145 1.15011 -41.4145 43.245 GPRESSAVG: 45020000 -20.5518 6.8074 1.82478 6.69727 9.67048 -42.0503 1.08105 -39.9494 41.2584 TIMING: 45020000 CPU: 34566.9, 0.00897608/step Wall: 34566.9, 0.00897608/step, 12.4169 hours remaining, 3756.468750 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: 45020000 1964.9842 10360.1330 6828.2728 84.5907 -67492.2484 -796.4389 0.0000 0.0000 21908.9953 -27141.7112 309.6071 -49050.7065 -26970.9354 309.9843 -70.9395 -55.3669 310870.0677 11.0310 10.1257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45020000 WRITING COORDINATES TO DCD FILE AT STEP 45020000 WRITING COORDINATES TO RESTART FILE AT STEP 45020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45020500 -170.7 -250.888 -99.773 -250.888 13.7119 115.738 -99.773 115.738 29.2488 GPRESSURE: 45020500 -101.372 12.1756 -7.36916 -153.334 -0.580287 109.607 -62.1704 24.426 -29.4051 PRESSAVG: 45020500 80.1042 -12.1273 -84.1934 -12.1273 -29.0423 -43.4837 -84.1934 -43.4837 -11.7409 GPRESSAVG: 45020500 77.9653 -11.8843 -84.7195 -13.1391 -29.3175 -44.8098 -82.861 -43.1833 -11.2853 TIMING: 45020500 CPU: 34571.6, 0.0092801/step Wall: 34571.6, 0.00928009/step, 12.8362 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45020500 1842.7250 10240.8631 6872.4734 85.9581 -67516.9627 -728.8869 0.0000 0.0000 22192.9387 -27010.8914 313.6196 -49203.8301 -26836.1577 310.0678 -42.5798 -43.7859 310760.8126 13.1070 12.4542 PRESSURE: 45021000 -583.405 -6.84649 -533.784 -6.84649 -92.1 -5.73134 -533.784 -5.73134 -361.207 GPRESSURE: 45021000 -576.557 125.384 -453.723 -26.1576 -45.179 17.839 -404.312 12.649 -401.784 PRESSAVG: 45021000 33.5334 19.2506 -10.7887 19.2506 -1.43515 -20.1591 -10.7887 -20.1591 -11.9749 GPRESSAVG: 45021000 32.209 19.7039 -9.37495 20.9729 -0.302708 -19.9755 -11.4609 -18.6752 -10.6037 TIMING: 45021000 CPU: 34576, 0.00887572/step Wall: 34576, 0.00887572/step, 12.2756 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45021000 1884.5822 10474.9696 6843.9141 89.4370 -67295.0253 -918.3444 0.0000 0.0000 22243.3616 -26677.1053 314.3322 -48920.4669 -26502.9966 313.1335 -345.5707 -341.1735 311392.4886 6.7078 7.1009 LDB: ============= START OF LOAD BALANCING ============== 34580.6 LDB: ============== END OF LOAD BALANCING =============== 34580.6 LDB: =============== DONE WITH MIGRATION ================ 34580.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34581 LDB: Largest compute 280 load 0.038326 is 12.7% of average load 0.301748 LDB: Average compute 0.011358 is 3.8% of average load 0.301748 LDB: TIME 34581 LOAD: AVG 0.301748 MAX 0.327585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34581 LOAD: AVG 0.301748 MAX 0.327585 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34581 LOAD: AVG 0.301748 MAX 0.319309 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34581 LDB: =============== DONE WITH MIGRATION ================ 34581 Info: useSync: 1 useProxySync: 0 PRESSURE: 45021500 -4.59943 419.268 50.1609 419.268 121.83 -168.226 50.1609 -168.226 -178.266 GPRESSURE: 45021500 90.0359 172.681 184.071 379.536 67.481 -248.594 112.561 -263.24 -147.088 PRESSAVG: 45021500 -31.4383 41.974 -8.46008 41.974 30.693 -42.0513 -8.46008 -42.0513 -6.3678 GPRESSAVG: 45021500 -30.9791 42.5242 -9.01862 41.5849 31.0592 -41.7656 -10.0144 -39.5263 -7.3002 TIMING: 45021500 CPU: 34580.5, 0.00892766/step Wall: 34580.5, 0.00892766/step, 12.3462 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45021500 1864.5151 10491.7399 6864.8647 89.7587 -67684.8528 -576.9751 0.0000 0.0000 22042.9037 -26908.0458 311.4994 -48950.9495 -26733.8635 312.6071 -20.3450 3.4761 311537.5573 -2.3710 -2.4067 PRESSURE: 45022000 -247.948 -15.5973 345.682 -15.5973 -671.519 116.335 345.682 116.335 -1012.16 GPRESSURE: 45022000 -282.276 85.7081 257.783 -106.544 -516.266 163.539 378.923 98.512 -1011.33 PRESSAVG: 45022000 27.7823 -21.0702 36.2486 -21.0702 -32.1936 10.757 36.2486 10.757 -4.96374 GPRESSAVG: 45022000 29.4 -22.0942 34.4349 -21.3212 -31.3714 13.0228 36.9959 11.1047 -5.5722 TIMING: 45022000 CPU: 34584.9, 0.00893544/step Wall: 34584.9, 0.00893544/step, 12.3557 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45022000 1854.4541 10252.7448 6826.6729 95.3511 -67523.6065 -758.0193 0.0000 0.0000 21994.2821 -27258.1209 310.8123 -49252.4029 -27080.9021 311.1541 -643.8764 -603.2920 311410.0457 -3.1250 -2.5146 PRESSURE: 45022500 249.71 44.137 -283.581 44.137 -202.47 -379.861 -283.581 -379.861 -360.24 GPRESSURE: 45022500 108.865 -76.0344 -14.8385 202.469 -65.0191 -275.72 -286.64 -361.678 -291.35 PRESSAVG: 45022500 43.3368 -17.9752 73.3577 -17.9752 -97.0756 22.9423 73.3577 22.9423 -7.74437 GPRESSAVG: 45022500 44.219 -19.1661 74.3494 -17.5949 -97.3736 22.3196 71.8196 22.8271 -7.84475 TIMING: 45022500 CPU: 34589.4, 0.00901737/step Wall: 34589.4, 0.00901737/step, 12.4678 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45022500 1857.9938 10346.6249 6919.3789 94.8515 -67891.0327 -516.3194 0.0000 0.0000 21786.2520 -27402.2510 307.8725 -49188.5030 -27233.1090 309.7164 -104.3333 -82.5012 311135.3884 -20.4944 -20.3331 LDB: ============= START OF LOAD BALANCING ============== 34595 LDB: ============== END OF LOAD BALANCING =============== 34595 LDB: =============== DONE WITH MIGRATION ================ 34595 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34595.3 LDB: Largest compute 280 load 0.039400 is 13.1% of average load 0.301264 LDB: Average compute 0.011346 is 3.8% of average load 0.301264 LDB: TIME 34595.3 LOAD: AVG 0.301264 MAX 0.329186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34595.4 LOAD: AVG 0.301264 MAX 0.329186 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34595.4 LOAD: AVG 0.301264 MAX 0.318843 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34595.4 LDB: =============== DONE WITH MIGRATION ================ 34595.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45023000 -402.346 -452.336 246.355 -452.336 -319.731 -67.1369 246.355 -67.1369 -313.145 GPRESSURE: 45023000 -476.667 -204.208 167.827 -527.01 -277.029 -34.925 269.525 93.7172 -246.573 PRESSAVG: 45023000 28.1846 65.9558 45.0582 65.9558 33.8299 16.6809 45.0582 16.6809 18.5504 GPRESSAVG: 45023000 29.1378 66.159 45.8981 63.4108 33.3337 18.0835 44.5855 17.3094 19.6274 TIMING: 45023000 CPU: 34594, 0.00902944/step Wall: 34594, 0.00902944/step, 12.4832 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45023000 1887.8318 10427.4655 6820.2419 78.2589 -67624.1371 -660.2459 0.0000 0.0000 21831.0990 -27239.4859 308.5063 -49070.5849 -27074.3478 309.1519 -345.0741 -333.4233 312401.7702 26.8550 27.3663 PRESSURE: 45023500 -844.463 33.1607 88.8713 33.1607 48.3144 63.1692 88.8713 63.1692 -84.8793 GPRESSURE: 45023500 -719.654 -69.4997 125.501 109.157 149.296 202.808 60.6131 88.5226 -284.31 PRESSAVG: 45023500 -29.1066 -41.1241 30.6906 -41.1241 65.12 35.8666 30.6906 35.8666 -20.401 GPRESSAVG: 45023500 -29.8307 -41.0525 30.5783 -40.2259 64.5423 35.4575 31.1237 35.8663 -19.1636 TIMING: 45023500 CPU: 34598.4, 0.00895128/step Wall: 34598.4, 0.00895128/step, 12.3739 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45023500 1854.5639 10383.3217 6824.4941 80.9649 -67775.8167 -597.9929 0.0000 0.0000 21919.8507 -27310.6142 309.7605 -49230.4649 -27135.8667 309.6754 -293.6761 -284.8890 311655.4210 5.2041 5.1826 PRESSURE: 45024000 79.199 163.639 -267.253 163.639 -272.394 68.9621 -267.253 68.9621 -281.856 GPRESSURE: 45024000 6.1343 59.4277 -108.184 285.44 -224.871 246.483 -239.611 -119.51 -193.021 PRESSAVG: 45024000 38.8258 -5.22581 21.2474 -5.22581 -31.3219 22.9338 21.2474 22.9338 0.674318 GPRESSAVG: 45024000 36.9644 -5.21876 20.3709 -6.49851 -31.146 22.1799 21.974 21.7296 -1.05628 TIMING: 45024000 CPU: 34602.9, 0.00900993/step Wall: 34602.9, 0.00900993/step, 12.4537 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45024000 1853.1084 10311.9280 6852.7237 84.9011 -68001.2142 -664.2817 0.0000 0.0000 22029.6301 -27533.2046 311.3118 -49562.8347 -27358.9385 309.4958 -158.3505 -137.2526 310436.3278 2.7261 1.5874 PRESSURE: 45024500 -25.1692 -78.7405 61.352 -78.7405 100.085 -374.133 61.352 -374.133 -79.6225 GPRESSURE: 45024500 -163.003 -12.5435 22.9989 -26.5373 190.986 -301.73 24.9064 -486.992 -14.8261 PRESSAVG: 45024500 23.8216 39.1734 17.718 39.1734 -72.7037 54.2434 17.718 54.2434 -0.154769 GPRESSAVG: 45024500 24.8907 38.0243 19.5147 40.8227 -73.9881 53.7246 17.3096 54.1675 -0.414053 TIMING: 45024500 CPU: 34607.4, 0.00901618/step Wall: 34607.4, 0.00901618/step, 12.4611 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45024500 1832.6868 10344.6046 6811.7517 74.2265 -68068.4313 -566.7051 0.0000 0.0000 22030.1574 -27541.7093 311.3193 -49571.8667 -27375.6553 308.9562 -1.5690 4.3855 310228.2960 -16.3456 -16.5038 LDB: ============= START OF LOAD BALANCING ============== 34609.4 LDB: ============== END OF LOAD BALANCING =============== 34609.4 LDB: =============== DONE WITH MIGRATION ================ 34609.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34609.8 LDB: Largest compute 280 load 0.043616 is 14.4% of average load 0.303030 LDB: Average compute 0.011395 is 3.8% of average load 0.303030 LDB: TIME 34609.8 LOAD: AVG 0.30303 MAX 0.334247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34609.8 LOAD: AVG 0.30303 MAX 0.334247 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34609.8 LOAD: AVG 0.30303 MAX 0.320963 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34609.8 LDB: =============== DONE WITH MIGRATION ================ 34609.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45025000 37.3178 -241.428 265.986 -241.428 58.2084 -98.3574 265.986 -98.3574 -114.294 GPRESSURE: 45025000 -43.7039 -224.925 238.97 -167.885 96.3108 -224.987 277.619 280.43 -98.2027 PRESSAVG: 45025000 34.2878 44.0546 70.6292 44.0546 10.3092 15.4999 70.6292 15.4999 17.0661 GPRESSAVG: 45025000 34.4731 44.6675 70.2759 42.7177 11.4358 16.8351 72.3727 11.7238 15.3222 TIMING: 45025000 CPU: 34612, 0.0090361/step Wall: 34612, 0.0090361/step, 12.4874 hours remaining, 3756.468750 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: 45025000 1833.6828 10263.7157 6818.2110 75.1574 -67586.0358 -876.9276 0.0000 0.0000 21818.1286 -27654.0679 308.3230 -49472.1965 -27492.1465 308.3305 -6.2558 -15.1986 310596.7123 20.5544 20.4104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45025000 WRITING COORDINATES TO DCD FILE AT STEP 45025000 WRITING COORDINATES TO RESTART FILE AT STEP 45025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45025500 -210.375 -2.06699 -86.6065 -2.06699 -87.2146 286.678 -86.6065 286.678 527.944 GPRESSURE: 45025500 -122.914 -345.879 -297.199 193.889 -14.8019 300.743 -2.07248 331.189 471.172 PRESSAVG: 45025500 40.6603 44.3427 30.4585 44.3427 -18.7361 19.7436 30.4585 19.7436 9.3477 GPRESSAVG: 45025500 40.5726 42.7117 31.6105 45.812 -18.0287 18.8566 29.8301 20.5067 10.2311 TIMING: 45025500 CPU: 34616.5, 0.00900056/step Wall: 34616.5, 0.00900056/step, 12.437 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45025500 1874.9072 10355.1887 6840.7611 97.9323 -68101.5263 -554.9534 0.0000 0.0000 21816.5763 -27671.1141 308.3011 -49487.6903 -27501.3365 308.6407 76.7847 111.1520 309124.0207 10.4240 10.9250 PRESSURE: 45026000 -346.289 -418.319 90.3112 -418.319 200.209 438.918 90.3112 438.918 499.555 GPRESSURE: 45026000 -221.722 -96.9988 61.1716 -344.451 118.253 457.459 141.522 316.783 493.319 PRESSAVG: 45026000 46.1749 26.9038 -52.7082 26.9038 -44.588 -42.7631 -52.7082 -42.7631 8.74527 GPRESSAVG: 45026000 45.2165 27.9532 -51.3226 26.5358 -45.3342 -43.9036 -53.3634 -43.0274 9.40322 TIMING: 45026000 CPU: 34621, 0.00903113/step Wall: 34621, 0.00903113/step, 12.478 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45026000 1857.4560 10422.3357 6854.0037 84.1796 -68003.0210 -609.1147 0.0000 0.0000 22091.0139 -27303.1467 312.1793 -49394.1606 -27129.2663 309.7624 117.8251 129.9499 309702.0371 3.4441 3.0952 LDB: ============= START OF LOAD BALANCING ============== 34623.8 LDB: ============== END OF LOAD BALANCING =============== 34623.8 LDB: =============== DONE WITH MIGRATION ================ 34623.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34624.2 LDB: Largest compute 2540 load 0.038277 is 12.7% of average load 0.302071 LDB: Average compute 0.011392 is 3.8% of average load 0.302071 LDB: TIME 34624.2 LOAD: AVG 0.302071 MAX 0.322327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34624.2 LOAD: AVG 0.302071 MAX 0.322327 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34624.2 LOAD: AVG 0.302071 MAX 0.31998 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34624.2 LDB: =============== DONE WITH MIGRATION ================ 34624.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45026500 -333.999 54.2949 346.345 54.2949 746.612 -115.528 346.345 -115.528 -254.164 GPRESSURE: 45026500 -184.18 16.7765 479.95 132.715 526.734 16.7365 313.955 -101.041 -173.587 PRESSAVG: 45026500 -14.5518 -45.5712 -21.7339 -45.5712 39.2067 16.1825 -21.7339 16.1825 24.2366 GPRESSAVG: 45026500 -13.2454 -44.0699 -21.8892 -44.9602 38.6655 15.5425 -21.6104 15.3805 25.1474 TIMING: 45026500 CPU: 34625.4, 0.00894206/step Wall: 34625.4, 0.00894206/step, 12.3537 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45026500 1842.6643 10362.7536 6837.4287 81.8126 -67837.2573 -669.3157 0.0000 0.0000 21990.4169 -27391.4969 310.7577 -49381.9139 -27213.1354 310.7708 52.8165 56.3227 311563.2086 16.2971 16.8558 PRESSURE: 45027000 275.469 442.252 316.411 442.252 -212.601 411.231 316.411 411.231 58.8421 GPRESSURE: 45027000 283.287 454.135 326.398 593.686 -97.5966 305.768 256.99 269.239 -63.3708 PRESSAVG: 45027000 7.17626 15.7695 7.91411 15.7695 -37.8297 2.31087 7.91411 2.31087 22.7119 GPRESSAVG: 45027000 5.66756 13.7918 7.77572 16.4312 -36.6837 2.41003 7.20735 2.39528 22.1557 TIMING: 45027000 CPU: 34629.9, 0.00887446/step Wall: 34629.9, 0.00887446/step, 12.2591 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45027000 1797.4536 10226.4532 6818.6936 75.5511 -67873.0209 -585.2227 0.0000 0.0000 21831.7743 -27708.3178 308.5158 -49540.0921 -27534.2208 308.7904 40.5701 40.7732 311072.6476 -2.6472 -2.9535 PRESSURE: 45027500 210.939 266.428 602.136 266.428 -28.0744 -147.332 602.136 -147.332 -372.173 GPRESSURE: 45027500 -3.37104 207.593 482.516 43.7213 176.233 -166.218 504.133 -1.51216 -248.307 PRESSAVG: 45027500 42.6661 -19.6588 5.69819 -19.6588 -15.154 8.38503 5.69819 8.38503 14.8835 GPRESSAVG: 45027500 43.5613 -19.421 7.55238 -19.8182 -16.8562 8.99663 5.65948 10.3075 13.8245 TIMING: 45027500 CPU: 34634.3, 0.00886792/step Wall: 34634.3, 0.00886792/step, 12.2488 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45027500 1815.7683 10254.1458 6794.1880 88.3998 -68024.6612 -440.8113 0.0000 0.0000 21872.3614 -27640.6092 309.0894 -49512.9705 -27473.1417 307.4518 -63.1028 -25.1485 310907.6551 14.1319 13.5099 LDB: ============= START OF LOAD BALANCING ============== 34638 LDB: ============== END OF LOAD BALANCING =============== 34638 LDB: =============== DONE WITH MIGRATION ================ 34638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34638.4 LDB: Largest compute 2598 load 0.037807 is 12.6% of average load 0.300446 LDB: Average compute 0.011364 is 3.8% of average load 0.300446 LDB: TIME 34638.4 LOAD: AVG 0.300446 MAX 0.31763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34638.4 LOAD: AVG 0.300446 MAX 0.31763 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34638.4 LOAD: AVG 0.300446 MAX 0.31763 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34638.4 LDB: =============== DONE WITH MIGRATION ================ 34638.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45028000 93.2449 142.629 -145.061 142.629 -64.2502 -244.593 -145.061 -244.593 63.3675 GPRESSURE: 45028000 125.366 186.084 -204.312 183.544 40.7848 -343.434 26.3974 -322.134 35.6096 PRESSAVG: 45028000 41.522 78.1247 3.76655 78.1247 -80.9546 20.6921 3.76655 20.6921 37.7307 GPRESSAVG: 45028000 38.6648 77.1534 4.16118 77.3578 -80.4243 21.9819 4.6266 18.4863 38.4772 TIMING: 45028000 CPU: 34638.8, 0.00892366/step Wall: 34638.8, 0.00892365/step, 12.3246 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45028000 1856.2920 10353.7702 6864.8191 70.2865 -67691.7903 -697.5543 0.0000 0.0000 21721.7626 -27522.4143 306.9612 -49244.1769 -27366.4047 307.7694 30.7874 67.2535 311296.6746 -0.5673 -1.0941 PRESSURE: 45028500 -572.451 52.2604 -111.209 52.2604 -344.993 76.754 -111.209 76.754 356.086 GPRESSURE: 45028500 -495.312 -28.8817 -152.736 47.9628 -233.797 177.967 -23.172 140.94 144.66 PRESSAVG: 45028500 51.7028 30.134 -21.971 30.134 -54.6294 -32.3488 -21.971 -32.3488 -9.02066 GPRESSAVG: 45028500 51.9647 29.6155 -22.7257 30.6068 -54.2458 -32.8014 -24.6702 -31.6509 -8.75759 TIMING: 45028500 CPU: 34643.2, 0.00890245/step Wall: 34643.2, 0.00890245/step, 12.294 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45028500 1852.6008 10227.5891 6876.5311 78.8747 -67732.6656 -667.1701 0.0000 0.0000 21804.5407 -27559.6992 308.1310 -49364.2399 -27386.6567 308.5045 -187.1196 -194.8161 311303.8639 -3.9824 -3.6796 PRESSURE: 45029000 -407.656 -159.694 66.5398 -159.694 -420.917 -11.2608 66.5398 -11.2608 -421.435 GPRESSURE: 45029000 -323.473 -293.114 65.7135 -160.858 -480.734 -198.582 155.778 34.9616 -395.355 PRESSAVG: 45029000 42.5863 38.1278 -44.3357 38.1278 -17.1522 43.1349 -44.3357 43.1349 2.29827 GPRESSAVG: 45029000 40.569 41.2314 -44.0527 36.1556 -16.8377 42.9534 -43.6816 42.9509 4.01324 TIMING: 45029000 CPU: 34647.7, 0.00884721/step Wall: 34647.7, 0.00884721/step, 12.2165 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45029000 1867.8134 10248.5640 6881.7337 66.8581 -67739.0860 -528.8665 0.0000 0.0000 21931.4151 -27271.5682 309.9239 -49202.9833 -27103.9343 309.0133 -416.6694 -399.8543 312359.2151 9.2441 9.2482 LDB: ============= START OF LOAD BALANCING ============== 34652.2 LDB: ============== END OF LOAD BALANCING =============== 34652.2 LDB: =============== DONE WITH MIGRATION ================ 34652.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34652.6 LDB: Largest compute 77 load 0.039405 is 13.1% of average load 0.300621 LDB: Average compute 0.011336 is 3.8% of average load 0.300621 LDB: TIME 34652.6 LOAD: AVG 0.300621 MAX 0.325931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34652.6 LOAD: AVG 0.300621 MAX 0.325931 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34652.6 LOAD: AVG 0.300621 MAX 0.317698 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34652.6 LDB: =============== DONE WITH MIGRATION ================ 34652.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45029500 83.6588 -79.2197 185.814 -79.2197 -44.268 -165.327 185.814 -165.327 -567.465 GPRESSURE: 45029500 -57.7721 -82.3144 333.79 4.68514 36.0449 -201.286 44.0185 -71.3169 -443.033 PRESSAVG: 45029500 -61.1774 35.311 -34.4651 35.311 2.45152 -74.9298 -34.4651 -74.9298 15.9954 GPRESSAVG: 45029500 -59.8991 35.1472 -33.9103 33.5637 1.36383 -73.5503 -34.6066 -75.5157 14.5833 TIMING: 45029500 CPU: 34652.1, 0.00887098/step Wall: 34652.1, 0.00887098/step, 12.2481 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45029500 1881.2715 10393.9978 6882.5675 77.4867 -67552.5834 -665.2500 0.0000 0.0000 22092.1457 -26890.3643 312.1953 -48982.5099 -26711.6407 311.6430 -176.0248 -154.9200 312358.6322 -14.2435 -14.6506 PRESSURE: 45030000 289.834 66.2233 -85.8357 66.2233 -72.1657 465.995 -85.8357 465.995 686.634 GPRESSURE: 45030000 329.164 127.677 -164.105 -81.2355 -80.0966 440.261 -265.802 300.772 676.903 PRESSAVG: 45030000 -21.682 12.4819 4.17037 12.4819 28.6009 -72.7029 4.17037 -72.7029 37.0976 GPRESSAVG: 45030000 -23.8403 13.6625 4.62824 10.5103 28.2618 -70.4951 4.56455 -73.5945 37.6638 TIMING: 45030000 CPU: 34656.5, 0.00889522/step Wall: 34656.5, 0.00889522/step, 12.2803 hours remaining, 3756.468750 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: 45030000 1787.1217 10402.9812 6892.6823 79.8030 -67845.4680 -535.2969 0.0000 0.0000 21979.3839 -27238.7929 310.6018 -49218.1768 -27060.9416 311.3846 301.4339 308.6566 311174.0849 14.6722 14.0284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45030000 WRITING COORDINATES TO DCD FILE AT STEP 45030000 WRITING COORDINATES TO RESTART FILE AT STEP 45030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45030500 -828.639 191.047 167.788 191.047 -158.061 -51.9477 167.788 -51.9477 -575.584 GPRESSURE: 45030500 -720.379 -70.5493 227.504 362.47 -380.728 13.4716 56.7203 -202.167 -556.114 PRESSAVG: 45030500 12.6525 0.204432 0.996446 0.204432 -42.9115 -38.3203 0.996446 -38.3203 8.47397 GPRESSAVG: 45030500 10.9874 -1.73023 1.67132 0.668236 -43.3603 -38.0045 2.84069 -37.1572 9.70257 TIMING: 45030500 CPU: 34661, 0.00894967/step Wall: 34661, 0.00894967/step, 12.3543 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45030500 1893.2002 10210.3179 6868.2696 90.0841 -67595.0112 -717.6119 0.0000 0.0000 21949.7189 -27301.0322 310.1826 -49250.7512 -27134.8173 310.3460 -520.7614 -552.4071 311535.6825 -7.2617 -7.5568 LDB: ============= START OF LOAD BALANCING ============== 34666.5 LDB: ============== END OF LOAD BALANCING =============== 34666.5 LDB: =============== DONE WITH MIGRATION ================ 34666.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34666.9 LDB: Largest compute 280 load 0.042037 is 13.9% of average load 0.301841 LDB: Average compute 0.011369 is 3.8% of average load 0.301841 LDB: TIME 34666.9 LOAD: AVG 0.301841 MAX 0.323652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34666.9 LOAD: AVG 0.301841 MAX 0.323652 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34666.9 LOAD: AVG 0.301841 MAX 0.319934 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34666.9 LDB: =============== DONE WITH MIGRATION ================ 34666.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45031000 854.29 -165.654 234.724 -165.654 -165.275 -328.766 234.724 -328.766 705.803 GPRESSURE: 45031000 976.564 -33.156 119.378 -4.95982 -169.355 -371.798 344.542 -305.864 651.97 PRESSAVG: 45031000 -31.6902 36.3603 -27.707 36.3603 -32.7909 -47.3473 -27.707 -47.3473 9.38491 GPRESSAVG: 45031000 -30.8998 39.0646 -28.9058 34.4236 -32.851 -46.5765 -25.1812 -48.9273 9.11704 TIMING: 45031000 CPU: 34665.5, 0.00892026/step Wall: 34665.5, 0.00892026/step, 12.3124 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45031000 1855.2494 10317.6480 6907.0943 87.3623 -67817.1317 -664.0988 0.0000 0.0000 21898.2704 -27415.6061 309.4555 -49313.8765 -27242.2923 308.9519 464.9396 486.3927 310101.5973 -18.3654 -18.2113 PRESSURE: 45031500 71.6026 35.7909 236.938 35.7909 -224.463 -130.353 236.938 -130.353 -564.28 GPRESSURE: 45031500 -43.0015 -199.105 221.453 165.115 -55.7776 7.82115 361.461 -125.668 -572.393 PRESSAVG: 45031500 67.6717 -30.4957 -30.1531 -30.4957 -13.8477 -47.3176 -30.1531 -47.3176 -11.8027 GPRESSAVG: 45031500 66.2595 -32.1858 -27.8622 -31.6432 -12.6383 -48.3311 -27.8545 -46.1086 -11.8183 TIMING: 45031500 CPU: 34669.9, 0.00892129/step Wall: 34669.9, 0.00892129/step, 12.3126 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45031500 1904.8495 10355.9303 6884.2624 90.4681 -67628.6377 -784.6627 0.0000 0.0000 21825.0465 -27352.7437 308.4208 -49177.7902 -27178.4587 309.7030 -239.0467 -223.7239 310408.8052 14.0071 13.9343 PRESSURE: 45032000 -234.791 -200.065 -240.679 -200.065 -323.237 -60.7985 -240.679 -60.7985 116.922 GPRESSURE: 45032000 -371.452 -27.2729 -372.96 -188.275 -225.901 63.5962 -10.6289 24.9369 160.523 PRESSAVG: 45032000 28.5976 14.3327 -52.7908 14.3327 -17.8489 -40.4122 -52.7908 -40.4122 -8.84203 GPRESSAVG: 45032000 27.6655 14.7054 -52.9661 14.1645 -16.2717 -38.7246 -55.7134 -39.5921 -10.1233 TIMING: 45032000 CPU: 34674.4, 0.00895813/step Wall: 34674.4, 0.00895813/step, 12.3622 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45032000 1872.5863 10522.8222 6927.1267 82.4733 -67516.7064 -807.1134 0.0000 0.0000 22001.9226 -26916.8887 310.9203 -48918.8113 -26754.6745 311.0679 -147.0357 -145.6103 311565.3212 0.6356 0.4235 PRESSURE: 45032500 327.477 -221.573 -97.6221 -221.573 144.582 -342.734 -97.6221 -342.734 236.778 GPRESSURE: 45032500 199.1 -190.755 -38.6381 -195.342 317.512 -171.637 -379.266 -365.934 258.899 PRESSAVG: 45032500 8.64352 -41.462 -1.28204 -41.462 -34.1879 -11.601 -1.28204 -11.601 1.05751 GPRESSAVG: 45032500 9.68041 -41.802 -0.776029 -40.2416 -34.2256 -12.6913 -1.50358 -12.552 2.36704 TIMING: 45032500 CPU: 34678.9, 0.00899111/step Wall: 34678.9, 0.00899111/step, 12.4065 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45032500 1839.1655 10245.5840 6879.6616 84.9321 -67663.2170 -589.9916 0.0000 0.0000 21979.9015 -27223.9639 310.6091 -49203.8654 -27041.2285 311.6973 236.2788 258.5035 312052.5382 -8.1623 -7.3927 LDB: ============= START OF LOAD BALANCING ============== 34680.8 LDB: ============== END OF LOAD BALANCING =============== 34680.9 LDB: =============== DONE WITH MIGRATION ================ 34680.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34681.2 LDB: Largest compute 280 load 0.040203 is 13.4% of average load 0.300676 LDB: Average compute 0.011308 is 3.8% of average load 0.300676 LDB: TIME 34681.2 LOAD: AVG 0.300676 MAX 0.323132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34681.2 LOAD: AVG 0.300676 MAX 0.323132 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34681.2 LOAD: AVG 0.300676 MAX 0.318104 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34681.2 LDB: =============== DONE WITH MIGRATION ================ 34681.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45033000 388.486 63.8477 -145.04 63.8477 423.137 -493.715 -145.04 -493.715 213.352 GPRESSURE: 45033000 244.688 -3.53602 -293.599 -63.6373 548.892 -441.84 -172.781 -519.655 211.3 PRESSAVG: 45033000 19.9784 -94.8862 -73.2177 -94.8862 -50.0032 12.0424 -73.2177 12.0424 -1.07994 GPRESSAVG: 45033000 19.5096 -96.289 -74.6978 -95.7541 -49.1602 12.0029 -74.5117 13.2916 -1.44474 TIMING: 45033000 CPU: 34683.4, 0.00900257/step Wall: 34683.4, 0.00900257/step, 12.421 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45033000 1824.3832 10334.5197 6868.4204 73.0792 -67709.4845 -650.1307 0.0000 0.0000 21890.1999 -27369.0128 309.3415 -49259.2126 -27202.8447 310.9649 341.6584 334.9603 310369.9592 -10.3683 -10.3651 PRESSURE: 45033500 -85.0141 -188.484 2.46973 -188.484 -409.181 179.984 2.46973 179.984 39.9244 GPRESSURE: 45033500 -171.806 22.5368 108.124 -185.919 -223.257 250.007 -24.7114 179.754 -0.231363 PRESSAVG: 45033500 -14.3232 -64.7729 -43.338 -64.7729 3.22882 -16.7098 -43.338 -16.7098 5.87477 GPRESSAVG: 45033500 -12.8938 -62.6576 -43.2154 -62.354 2.5677 -18.4618 -44.1889 -17.5387 5.01758 TIMING: 45033500 CPU: 34687.9, 0.00895288/step Wall: 34687.9, 0.00895288/step, 12.3512 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45033500 1904.0536 10433.7500 6849.9209 92.6343 -67976.8706 -653.9128 0.0000 0.0000 21944.2992 -27406.1254 310.1060 -49350.4246 -27233.6060 309.5258 -151.4235 -131.7648 310405.8267 -1.7399 -1.7695 PRESSURE: 45034000 -76.31 36.0687 -142.891 36.0687 125.633 -20.6675 -142.891 -20.6675 99.6656 GPRESSURE: 45034000 -146.769 33.4838 54.4334 -1.52913 122.06 -57.7212 -81.5983 132.494 213.737 PRESSAVG: 45034000 6.71142 -4.90235 21.1855 -4.90235 17.9064 -3.23619 21.1855 -3.23619 -18.3254 GPRESSAVG: 45034000 7.15477 -6.35422 19.4069 -4.93862 18.549 -2.26 22.6782 -1.59757 -18.4676 TIMING: 45034000 CPU: 34692.3, 0.008927/step Wall: 34692.3, 0.008927/step, 12.3143 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45034000 1843.9328 10350.0448 6878.3195 86.5810 -67755.2233 -680.4323 0.0000 0.0000 21924.9476 -27351.8299 309.8325 -49276.7775 -27178.7192 310.8082 49.6630 63.0093 310660.7436 2.0975 2.4121 LDB: ============= START OF LOAD BALANCING ============== 34695.2 LDB: ============== END OF LOAD BALANCING =============== 34695.2 LDB: =============== DONE WITH MIGRATION ================ 34695.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34695.5 LDB: Largest compute 280 load 0.042108 is 13.9% of average load 0.302081 LDB: Average compute 0.011430 is 3.8% of average load 0.302081 LDB: TIME 34695.5 LOAD: AVG 0.302081 MAX 0.325429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34695.5 LOAD: AVG 0.302081 MAX 0.325429 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34695.5 LOAD: AVG 0.302081 MAX 0.31957 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34695.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34695.6 PRESSURE: 45034500 17.0137 133.436 240.846 133.436 -689.603 57.5355 240.846 57.5355 -836.497 GPRESSURE: 45034500 -220.994 90.2475 26.7209 19.8674 -590.044 16.1126 160.243 88.9295 -633.407 PRESSAVG: 45034500 1.1473 21.8672 -7.5469 21.8672 23.1145 -13.344 -7.5469 -13.344 -0.121588 GPRESSAVG: 45034500 0.577862 22.5075 -7.49598 21.7061 20.9287 -12.2155 -8.63155 -12.6165 0.351964 TIMING: 45034500 CPU: 34696.8, 0.008984/step Wall: 34696.8, 0.00898399/step, 12.3917 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45034500 1905.4651 10321.4846 6795.4716 88.5889 -67923.2859 -705.3417 0.0000 0.0000 22001.5809 -27516.0368 310.9154 -49517.6176 -27341.2786 310.1238 -503.0286 -481.4818 311378.8687 8.0467 7.2862 PRESSURE: 45035000 -305.407 -59.2885 110.028 -59.2885 -635.476 -46.0856 110.028 -46.0856 -396.221 GPRESSURE: 45035000 -259.923 21.6015 73.4681 -61.9443 -591.44 -110.692 125.042 92.346 -459.591 PRESSAVG: 45035000 1.13101 6.95973 -2.10407 6.95973 -31.4004 29.0719 -2.10407 29.0719 9.90421 GPRESSAVG: 45035000 0.908483 8.27054 -1.31422 7.83357 -31.5761 30.2599 -2.29915 29.4824 10.1945 TIMING: 45035000 CPU: 34701.3, 0.00894787/step Wall: 34701.3, 0.00894787/step, 12.3406 hours remaining, 3756.468750 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: 45035000 1864.8960 10331.8082 6857.9608 85.6550 -67763.3776 -737.9216 0.0000 0.0000 21721.6288 -27639.3504 306.9593 -49360.9792 -27476.5539 308.2942 -445.7012 -436.9848 310959.7265 -6.7884 -6.8244 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45035000 WRITING COORDINATES TO DCD FILE AT STEP 45035000 WRITING COORDINATES TO RESTART FILE AT STEP 45035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45035500 54.3162 -298.368 -199.258 -298.368 379.902 30.0555 -199.258 30.0555 296.401 GPRESSURE: 45035500 28.4113 -240.572 38.5693 -95.7743 299.119 50.5814 -145.246 59.1448 395.969 PRESSAVG: 45035500 9.04839 0.0188348 -21.5669 0.0188349 19.5957 20.4518 -21.5669 20.4518 10.1464 GPRESSAVG: 45035500 9.98207 1.44866 -20.3631 0.514386 21.1013 22.0065 -21.648 22.754 9.06437 TIMING: 45035500 CPU: 34706, 0.00931327/step Wall: 34706, 0.00931327/step, 12.8433 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45035500 1858.8570 10337.0721 6848.6711 95.5894 -67706.2348 -655.6811 0.0000 0.0000 21945.4977 -27276.2285 310.1229 -49221.7262 -27106.4349 309.6332 243.5397 241.1665 311425.7688 12.9301 13.3826 LDB: ============= START OF LOAD BALANCING ============== 34709.7 LDB: ============== END OF LOAD BALANCING =============== 34709.7 LDB: =============== DONE WITH MIGRATION ================ 34709.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34710.1 LDB: Largest compute 280 load 0.038641 is 12.8% of average load 0.301556 LDB: Average compute 0.011368 is 3.8% of average load 0.301556 LDB: TIME 34710.1 LOAD: AVG 0.301556 MAX 0.330472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34710.1 LOAD: AVG 0.301556 MAX 0.330472 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34710.1 LOAD: AVG 0.301556 MAX 0.318888 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34710.1 LDB: =============== DONE WITH MIGRATION ================ 34710.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45036000 18.7841 -204.118 127.326 -204.118 343.527 149.991 127.326 149.991 -46.4952 GPRESSURE: 45036000 83.0865 -31.6087 -0.783746 -184.01 332.449 -9.23512 264.302 158.236 -68.7677 PRESSAVG: 45036000 3.22994 -33.5058 -49.0228 -33.5058 -9.95635 4.91029 -49.0228 4.91029 19.1665 GPRESSAVG: 45036000 2.33879 -33.993 -51.0917 -34.2375 -9.56896 3.407 -49.6743 3.36392 17.8995 TIMING: 45036000 CPU: 34710.4, 0.00890738/step Wall: 34710.4, 0.00890738/step, 12.2823 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45036000 1841.2322 10391.6444 6914.0692 87.1939 -67660.5550 -675.1278 0.0000 0.0000 22101.9782 -26999.5651 312.3342 -49101.5432 -26818.4451 310.9728 105.2718 115.5893 312316.4678 4.1467 3.5564 PRESSURE: 45036500 -366.193 -230.223 56.4814 -230.223 -719.116 313.65 56.4814 313.65 -929.836 GPRESSURE: 45036500 -319.801 -264.479 206.931 -207.474 -828.459 229.772 -322.556 460.249 -828.319 PRESSAVG: 45036500 16.716 -46.4222 -32.7448 -46.4222 -35.1986 29.7614 -32.7448 29.7614 3.94855 GPRESSAVG: 45036500 16.0053 -46.4704 -31.2082 -44.1589 -33.8142 29.6889 -32.5788 27.835 6.86201 TIMING: 45036500 CPU: 34714.9, 0.00889053/step Wall: 34714.9, 0.00889053/step, 12.2578 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45036500 1840.2721 10387.2224 6831.4942 79.6751 -67474.8825 -846.3076 0.0000 0.0000 21943.1988 -27239.3274 310.0904 -49182.5263 -27061.7199 311.1216 -671.7149 -658.8595 313628.5553 -4.8447 -3.6490 PRESSURE: 45037000 -314.847 -777.017 246.84 -777.017 -361.44 -200.05 246.84 -200.05 -309.207 GPRESSURE: 45037000 -401.66 -690.322 186.349 -686.705 -206.993 -242.266 316.065 -178.001 -327.588 PRESSAVG: 45037000 -35.3303 -11.0306 -27.7972 -11.0306 -19.957 -7.29635 -27.7972 -7.29635 19.8623 GPRESSAVG: 45037000 -36.5569 -12.1558 -28.8155 -11.4157 -18.6242 -6.29184 -25.9986 -6.22671 21.1352 TIMING: 45037000 CPU: 34719.3, 0.00883848/step Wall: 34719.3, 0.00883848/step, 12.1848 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45037000 1886.3207 10303.2009 6874.3266 82.4424 -67458.3630 -837.8274 0.0000 0.0000 21989.9188 -27159.9809 310.7506 -49149.8997 -26980.3328 309.3826 -328.4982 -312.0803 312269.7593 -11.8083 -11.3486 LDB: ============= START OF LOAD BALANCING ============== 34723.9 LDB: ============== END OF LOAD BALANCING =============== 34723.9 LDB: =============== DONE WITH MIGRATION ================ 34723.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34724.2 LDB: Largest compute 280 load 0.039156 is 13.0% of average load 0.300220 LDB: Average compute 0.011334 is 3.8% of average load 0.300220 LDB: TIME 34724.2 LOAD: AVG 0.30022 MAX 0.331621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34724.3 LOAD: AVG 0.30022 MAX 0.331621 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34724.3 LOAD: AVG 0.30022 MAX 0.317967 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34724.3 LDB: =============== DONE WITH MIGRATION ================ 34724.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45037500 -343.494 -229.414 64.3588 -229.414 199.599 87.2734 64.3588 87.2734 339.1 GPRESSURE: 45037500 -218.085 -56.4918 199.598 -126.339 153.112 78.783 65.5355 19.2253 349.99 PRESSAVG: 45037500 -68.4842 -7.84694 6.90989 -7.84694 23.6003 34.2034 6.90989 34.2034 8.17216 GPRESSAVG: 45037500 -68.5411 -6.45428 8.03582 -9.11973 22.9039 32.7533 7.1964 33.1293 7.46674 TIMING: 45037500 CPU: 34723.7, 0.00887683/step Wall: 34723.7, 0.00887683/step, 12.2365 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45037500 1890.9899 10404.8306 6867.0521 76.6240 -67742.4865 -708.1826 0.0000 0.0000 22080.1024 -27131.0702 312.0251 -49211.1726 -26953.6405 310.8411 65.0684 95.0058 312303.5286 -12.2373 -12.7235 PRESSURE: 45038000 266.943 301.354 116.221 301.354 -359.184 -114.997 116.221 -114.997 551.452 GPRESSURE: 45038000 152.231 325.269 131.976 274.931 -144.676 -106.578 242.363 -124.598 445.35 PRESSAVG: 45038000 45.5315 -23.5848 20.2841 -23.5848 13.7032 5.47296 20.2841 5.47296 2.27371 GPRESSAVG: 45038000 45.7863 -21.8607 20.2025 -24.5113 11.6072 7.96688 21.7253 6.13436 1.09614 TIMING: 45038000 CPU: 34728.2, 0.0089105/step Wall: 34728.2, 0.0089105/step, 12.2816 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45038000 1880.2333 10223.8010 6855.2977 86.9044 -67789.5990 -735.1782 0.0000 0.0000 22025.8789 -27452.6619 311.2588 -49478.5408 -27281.9743 310.4145 153.0704 150.9683 311279.2275 20.5028 19.4965 PRESSURE: 45038500 363.643 -36.7464 288.204 -36.7464 557.876 -71.2644 288.204 -71.2644 -140.523 GPRESSURE: 45038500 356.409 0.192756 381.593 -77.0438 546.244 26.3758 284.214 -97.082 -0.0631087 PRESSAVG: 45038500 0.644661 65.161 21.5773 65.161 17.03 -33.2327 21.5773 -33.2327 -3.41663 GPRESSAVG: 45038500 1.47465 64.5352 22.6461 65.5081 14.4775 -32.9576 21.5442 -33.9948 -2.05561 TIMING: 45038500 CPU: 34732.6, 0.00892268/step Wall: 34732.6, 0.00892268/step, 12.2972 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45038500 1856.1738 10388.3846 6936.1800 74.3986 -67979.2020 -569.9787 0.0000 0.0000 22022.8206 -27271.2230 311.2156 -49294.0437 -27098.9867 309.6963 260.3317 300.8635 310555.8938 4.7527 4.6322 LDB: ============= START OF LOAD BALANCING ============== 34738.2 LDB: ============== END OF LOAD BALANCING =============== 34738.2 LDB: =============== DONE WITH MIGRATION ================ 34738.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34738.5 LDB: Largest compute 113 load 0.038560 is 12.8% of average load 0.300645 LDB: Average compute 0.011338 is 3.8% of average load 0.300645 LDB: TIME 34738.5 LOAD: AVG 0.300645 MAX 0.330076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34738.5 LOAD: AVG 0.300645 MAX 0.330076 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34738.5 LOAD: AVG 0.300645 MAX 0.317977 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34738.5 LDB: =============== DONE WITH MIGRATION ================ 34738.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45039000 323.794 -235.961 -133.035 -235.961 -76.2757 394.466 -133.035 394.466 92.6532 GPRESSURE: 45039000 337.989 -314.623 -72.6105 -130.453 -54.5011 273.597 49.7195 400.059 111.665 PRESSAVG: 45039000 -11.9482 3.68526 24.8891 3.68526 26.1719 -29.3371 24.8891 -29.3371 -1.8847 GPRESSAVG: 45039000 -10.4058 4.28332 23.8043 5.08373 25.0069 -28.7909 23.2692 -32.151 -1.50024 TIMING: 45039000 CPU: 34737.1, 0.00899392/step Wall: 34737.1, 0.00899392/step, 12.3941 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45039000 1876.9335 10414.3426 6863.0331 91.2916 -67883.0816 -662.3822 0.0000 0.0000 21982.5433 -27317.3197 310.6464 -49299.8630 -27150.3820 309.9469 113.3907 131.7175 310368.7634 4.1130 4.3670 PRESSURE: 45039500 -308.64 -306.519 74.6472 -306.519 -422.798 -89.559 74.6472 -89.559 -490.159 GPRESSURE: 45039500 -232.982 -317.698 61.391 -228.876 -505.751 -111.255 53.4608 -48.1431 -443.687 PRESSAVG: 45039500 -8.14262 17.5515 29.9431 17.5515 -8.85757 -12.0496 29.9431 -12.0496 -10.7185 GPRESSAVG: 45039500 -11.137 13.6053 30.8675 19.0523 -8.40472 -11.6329 28.8209 -11.4095 -8.45583 TIMING: 45039500 CPU: 34741.6, 0.00889508/step Wall: 34741.6, 0.00889508/step, 12.2567 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45039500 1863.4584 10347.9799 6914.4167 79.5510 -67641.4760 -698.2433 0.0000 0.0000 22027.8096 -27106.5038 311.2861 -49134.3133 -26925.5282 310.5250 -407.1990 -394.1401 312061.4230 -9.2396 -9.3325 WRITING COORDINATES TO DCD FILE AT STEP 45040000 WRITING COORDINATES TO RESTART FILE AT STEP 45040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45040000 -163.559 384.754 -239.156 384.754 -626.51 159.691 -239.156 159.691 581.586 GPRESSURE: 45040000 -270.431 495.531 -202.34 393.529 -482.511 142.352 -166.986 117.716 616.732 PRESSAVG: 45040000 24.3883 -44.9575 26.3594 -44.9575 -25.8813 -11.1867 26.3594 -11.1867 0.266239 GPRESSAVG: 45040000 25.4814 -42.7176 25.4312 -46.8349 -27.7163 -10.2048 24.764 -12.8795 -0.43464 TIMING: 45040000 CPU: 34746, 0.00890058/step Wall: 34746, 0.00890058/step, 12.263 hours remaining, 3756.468750 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: 45040000 1896.4450 10344.1450 6847.9760 79.9481 -67819.7164 -575.7156 0.0000 0.0000 21903.3628 -27323.5551 309.5275 -49226.9180 -27150.3330 309.9214 -69.4945 -45.4033 311110.7508 -0.4089 -0.8898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45040000 PRESSURE: 45040500 -618.302 -46.9828 -170.836 -46.9828 -189.437 196.598 -170.836 196.598 79.3295 GPRESSURE: 45040500 -747.397 -31.0856 -150.351 -82.453 -34.5636 231.145 -79.8838 -120.117 95.2097 PRESSAVG: 45040500 4.28054 3.3294 27.711 3.3294 16.5656 38.4834 27.711 38.4834 -6.48768 GPRESSAVG: 45040500 4.38163 3.13408 27.818 3.17583 15.9781 39.6022 27.5692 39.6917 -6.148 TIMING: 45040500 CPU: 34750.5, 0.00889846/step Wall: 34750.5, 0.00889846/step, 12.2589 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45040500 1853.5418 10327.9880 6869.4886 85.0862 -67830.3884 -594.6927 0.0000 0.0000 21781.2943 -27507.6823 307.8025 -49288.9766 -27336.8577 308.6853 -242.8032 -228.9169 312489.8233 4.7862 4.7372 LDB: ============= START OF LOAD BALANCING ============== 34752.4 LDB: ============== END OF LOAD BALANCING =============== 34752.4 LDB: =============== DONE WITH MIGRATION ================ 34752.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34752.8 LDB: Largest compute 280 load 0.038993 is 13.0% of average load 0.299853 LDB: Average compute 0.011316 is 3.8% of average load 0.299853 LDB: TIME 34752.8 LOAD: AVG 0.299853 MAX 0.319991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34752.8 LOAD: AVG 0.299853 MAX 0.319991 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34752.8 LOAD: AVG 0.299853 MAX 0.316315 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34752.8 LDB: =============== DONE WITH MIGRATION ================ 34752.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45041000 -7.1252 -8.69988 334.304 -8.69988 702.461 -14.5777 334.304 -14.5777 4.87389 GPRESSURE: 45041000 39.4664 72.0668 433.81 36.8642 641.356 -72.2372 -10.3287 -62.282 103.597 PRESSAVG: 45041000 -65.3001 -1.62153 -35.3035 -1.62153 54.015 23.1933 -35.3035 23.1933 29.7443 GPRESSAVG: 45041000 -65.0818 -1.79404 -34.9881 -1.76363 55.3671 23.6487 -36.7044 22.7094 27.7358 TIMING: 45041000 CPU: 34755, 0.00896743/step Wall: 34755, 0.00896743/step, 12.3526 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45041000 1867.1737 10425.6093 6902.7694 82.0441 -68011.4766 -553.3610 0.0000 0.0000 22115.9605 -27171.2805 312.5318 -49287.2410 -26995.4744 310.1798 233.4032 261.4733 311583.9256 6.1531 6.0070 PRESSURE: 45041500 -455.201 216.498 -169.497 216.498 -465.724 -35.5218 -169.497 -35.5218 -462.012 GPRESSURE: 45041500 -568.382 344.488 -184.645 164.161 -225.722 -20.815 -115.817 -18.6685 -508.158 PRESSAVG: 45041500 -65.335 2.88779 23.2277 2.88779 99.2384 -16.9972 23.2277 -16.9972 4.6074 GPRESSAVG: 45041500 -66.9301 3.28935 22.2767 1.25842 97.9574 -15.5976 24.0075 -15.0599 5.02572 TIMING: 45041500 CPU: 34759.4, 0.00887079/step Wall: 34759.4, 0.00887079/step, 12.2183 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45041500 1860.2046 10324.5983 6862.0269 84.9353 -67744.4328 -749.7418 0.0000 0.0000 22021.9366 -27340.4730 311.2031 -49362.4096 -27161.7008 311.1968 -460.9789 -434.0872 311818.8953 12.8369 12.0177 PRESSURE: 45042000 -228.77 416.391 157.491 416.391 -437.64 134.109 157.491 134.109 -15.703 GPRESSURE: 45042000 -324.217 113.865 129.375 430.342 -254.227 268.531 168.104 -3.32365 36.0183 PRESSAVG: 45042000 -74.4092 6.49155 -48.1562 6.49155 96.6866 -31.8208 -48.1562 -31.8208 21.5757 GPRESSAVG: 45042000 -73.4124 5.78385 -48.5899 7.20074 97.0119 -31.8284 -49.4831 -33.4439 21.8475 TIMING: 45042000 CPU: 34763.8, 0.00886701/step Wall: 34763.8, 0.00886702/step, 12.2119 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45042000 1916.2442 10347.5191 6876.4489 69.3055 -67714.0075 -670.3352 0.0000 0.0000 21957.4259 -27217.3992 310.2915 -49174.8250 -27048.9554 311.0856 -227.3708 -180.8083 312883.8991 14.6177 15.1490 LDB: ============= START OF LOAD BALANCING ============== 34766.7 LDB: ============== END OF LOAD BALANCING =============== 34766.7 LDB: =============== DONE WITH MIGRATION ================ 34766.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34767 LDB: Largest compute 280 load 0.042094 is 14.0% of average load 0.299735 LDB: Average compute 0.011320 is 3.8% of average load 0.299735 LDB: TIME 34767 LOAD: AVG 0.299735 MAX 0.319906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34767 LOAD: AVG 0.299735 MAX 0.319906 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34767 LOAD: AVG 0.299735 MAX 0.317283 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34767 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34767 PRESSURE: 45042500 -155.429 -149.355 -416.505 -149.355 -361.97 13.5977 -416.505 13.5977 577.195 GPRESSURE: 45042500 -65.4789 -73.6759 -209.454 2.53393 -374.049 -3.01076 -160.168 200.117 502.49 PRESSAVG: 45042500 -37.9031 -19.7794 -14.9087 -19.7794 -47.7122 -11.133 -14.9087 -11.133 0.156925 GPRESSAVG: 45042500 -37.1568 -20.636 -14.4552 -20.3676 -48.1441 -11.9178 -14.152 -13.0802 1.41382 TIMING: 45042500 CPU: 34768.3, 0.00892326/step Wall: 34768.3, 0.00892326/step, 12.2881 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45042500 1937.1010 10342.8507 6844.5969 85.4833 -68010.5735 -537.0215 0.0000 0.0000 21965.6872 -27371.8758 310.4082 -49337.5630 -27193.7537 310.2831 19.9320 20.9875 311787.6678 -28.4861 -27.9624 PRESSURE: 45043000 -185.045 -556.415 -221.686 -556.415 205.35 -641.031 -221.686 -641.031 1046.99 GPRESSURE: 45043000 -121.111 -466.799 -62.6003 -390.203 282.415 -396.452 -157.774 -627.559 984.192 PRESSAVG: 45043000 -30.9682 -16.3015 28.08 -16.3015 65.6151 0.406028 28.08 0.406029 11.7081 GPRESSAVG: 45043000 -29.4488 -16.2166 28.5409 -16.7456 65.1688 -0.108193 26.2996 3.29299 10.134 TIMING: 45043000 CPU: 34772.7, 0.00888248/step Wall: 34772.7, 0.00888248/step, 12.2307 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45043000 1869.1000 10383.5164 6858.9489 89.4984 -68148.4837 -458.0155 0.0000 0.0000 21990.2849 -27415.1505 310.7558 -49405.4354 -27247.7022 310.2352 355.7634 381.8317 310785.8090 15.4517 15.2847 PRESSURE: 45043500 -240.269 -37.787 -244.065 -37.787 0.235815 153.603 -244.065 153.603 24.4289 GPRESSURE: 45043500 -103.337 -12.234 -102.104 -23.4591 -165.012 155.973 -355.089 88.6443 144.895 PRESSAVG: 45043500 80.5381 -16.7319 20.556 -16.7319 -15.8352 69.8215 20.556 69.8215 -1.56373 GPRESSAVG: 45043500 78.792 -16.4968 22.4288 -18.6479 -16.5425 70.6395 20.6389 70.3232 -0.636998 TIMING: 45043500 CPU: 34777.2, 0.00896477/step Wall: 34777.2, 0.00896477/step, 12.3427 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45043500 1859.1967 10232.4139 6866.6816 96.9067 -67513.6616 -765.2177 0.0000 0.0000 21927.4573 -27296.2232 309.8680 -49223.6805 -27114.9291 309.4866 -71.8681 -41.1516 310203.7221 21.0464 20.5375 LDB: ============= START OF LOAD BALANCING ============== 34781 LDB: ============== END OF LOAD BALANCING =============== 34781 LDB: =============== DONE WITH MIGRATION ================ 34781 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34781.3 LDB: Largest compute 280 load 0.047856 is 15.9% of average load 0.301377 LDB: Average compute 0.011361 is 3.8% of average load 0.301377 LDB: TIME 34781.3 LOAD: AVG 0.301377 MAX 0.325492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34781.3 LOAD: AVG 0.301377 MAX 0.325492 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34781.3 LOAD: AVG 0.301377 MAX 0.318957 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34781.3 LDB: =============== DONE WITH MIGRATION ================ 34781.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45044000 289.523 78.9968 13.1627 78.9968 265.239 -288.413 13.1627 -288.413 718.729 GPRESSURE: 45044000 260.932 5.55585 62.8108 8.37934 315.769 -327.149 -23.1495 -93.5664 695.89 PRESSAVG: 45044000 40.7516 31.0232 -4.85269 31.0232 -44.641 22.3374 -4.85269 22.3374 0.0291629 GPRESSAVG: 45044000 42.6807 29.6017 -5.29627 31.6481 -44.9161 21.1944 -5.41249 22.6288 -1.39487 TIMING: 45044000 CPU: 34781.7, 0.00893344/step Wall: 34781.7, 0.00893344/step, 12.2984 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45044000 1855.8382 10341.6692 6885.1479 89.4692 -67795.8034 -526.2248 0.0000 0.0000 21794.3202 -27355.5835 307.9865 -49149.9037 -27192.3569 310.3421 424.4970 424.1969 311049.8537 -1.2867 -1.2101 PRESSURE: 45044500 344.559 9.75674 -164.177 9.75674 103.514 74.0879 -164.177 74.0879 454.406 GPRESSURE: 45044500 531.922 -314.779 -149.544 -14.578 -100.774 78.5056 -282.857 83.7781 489.346 PRESSAVG: 45044500 113.715 -44.7324 25.7589 -44.7324 -107.793 24.1219 25.7589 24.1219 1.34344 GPRESSAVG: 45044500 112.75 -43.9965 26.5694 -45.3034 -109.002 24.7578 25.0735 23.947 1.87974 TIMING: 45044500 CPU: 34786.2, 0.00893411/step Wall: 34786.2, 0.00893411/step, 12.2981 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45044500 1911.3364 10421.4839 6844.8241 84.9014 -67831.6706 -466.2915 0.0000 0.0000 21877.0979 -27158.3184 309.1563 -49035.4163 -26997.6911 310.2137 300.8262 306.8313 311959.3440 2.4217 1.8759 PRESSURE: 45045000 -374.618 174.23 -328.642 174.23 286.377 223.715 -328.642 223.715 -109.889 GPRESSURE: 45045000 -409.61 295.295 -362.344 68.7969 243.027 251.763 -416.4 147.607 51.5533 PRESSAVG: 45045000 94.8179 8.42334 -21.9778 8.42334 -79.4977 33.3075 -21.9778 33.3075 33.775 GPRESSAVG: 45045000 91.4877 10.1438 -21.7871 7.58389 -81.4384 34.3862 -18.3832 32.3162 34.8139 TIMING: 45045000 CPU: 34790.6, 0.0089555/step Wall: 34790.6, 0.0089555/step, 12.3263 hours remaining, 3756.468750 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: 45045000 1836.5365 10305.5867 6875.8184 87.6098 -67744.4725 -678.1769 0.0000 0.0000 22027.8590 -27289.2391 311.2868 -49317.0981 -27127.7050 310.1349 -66.0434 -38.3430 311938.4553 16.3651 14.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45045000 WRITING COORDINATES TO DCD FILE AT STEP 45045000 WRITING COORDINATES TO RESTART FILE AT STEP 45045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45045000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34795.3 LDB: ============== END OF LOAD BALANCING =============== 34795.3 LDB: =============== DONE WITH MIGRATION ================ 34795.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34795.6 LDB: Largest compute 280 load 0.041382 is 13.7% of average load 0.302071 LDB: Average compute 0.011394 is 3.8% of average load 0.302071 LDB: TIME 34795.6 LOAD: AVG 0.302071 MAX 0.328832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34795.6 LOAD: AVG 0.302071 MAX 0.328832 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34795.6 LOAD: AVG 0.302071 MAX 0.319234 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34795.6 LDB: =============== DONE WITH MIGRATION ================ 34795.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45045500 -184.806 -294.525 34.2898 -294.525 -274.824 6.10596 34.2898 6.10596 337 GPRESSURE: 45045500 -174.904 -301.708 1.64777 -70.7762 -250.053 -21.7416 70.6295 -48.5249 318.398 PRESSAVG: 45045500 -11.7035 -23.4164 39.2212 -23.4164 68.178 8.52036 39.2212 8.52036 -29.4282 GPRESSAVG: 45045500 -12.5643 -21.6444 38.2491 -23.2292 67.1923 6.29935 39.7239 10.5825 -28.5352 TIMING: 45045500 CPU: 34795.1, 0.00893893/step Wall: 34795.1, 0.00893893/step, 12.3022 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45045500 1887.0326 10496.5104 6873.2516 84.3323 -67850.3533 -688.2520 0.0000 0.0000 22074.9533 -27122.5251 311.9523 -49197.4784 -26942.5492 310.2733 -40.8764 -35.5196 310135.2950 9.0154 8.6976 PRESSURE: 45046000 292.262 -239.489 103.673 -239.489 -605.276 -268.415 103.673 -268.415 -674.591 GPRESSURE: 45046000 253.178 -541.651 20.4543 -223.611 -664.336 -135.451 255.496 -332.658 -546.714 PRESSAVG: 45046000 109.294 -40.6702 31.7815 -40.6702 -39.3835 -10.3495 31.7815 -10.3495 -4.64214 GPRESSAVG: 45046000 109.513 -42.2568 31.9752 -41.6497 -39.657 -9.12294 30.7341 -10.3237 -3.15902 TIMING: 45046000 CPU: 34799.6, 0.00890111/step Wall: 34799.6, 0.00890111/step, 12.2489 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45046000 1834.8700 10341.6488 6915.5842 84.6938 -67745.3125 -525.5967 0.0000 0.0000 21930.4607 -27163.6516 309.9104 -49094.1123 -26983.4517 311.3117 -329.2017 -319.2907 311786.1385 21.7560 22.2322 PRESSURE: 45046500 -21.6586 -66.5654 206.405 -66.5654 -649.068 177.824 206.405 177.824 -919.035 GPRESSURE: 45046500 -30.5186 -35.7455 391.307 -15.2806 -551.91 183.514 286.449 303.247 -831.302 PRESSAVG: 45046500 45.109 -35.8967 -15.7577 -35.8967 -73.4922 -14.3541 -15.7577 -14.3541 -17.085 GPRESSAVG: 45046500 44.6449 -35.3386 -16.4585 -34.9559 -73.3517 -13.3325 -13.5738 -15.2047 -16.9842 TIMING: 45046500 CPU: 34804, 0.00885174/step Wall: 34804, 0.00885174/step, 12.1798 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45046500 1863.4500 10378.4381 6939.9523 68.0983 -67452.3104 -769.7417 0.0000 0.0000 21992.7610 -26979.3526 310.7908 -48972.1136 -26811.5602 311.5281 -529.9203 -471.2435 311998.5328 -15.1561 -15.2303 LDB: ============= START OF LOAD BALANCING ============== 34809.5 LDB: ============== END OF LOAD BALANCING =============== 34809.5 LDB: =============== DONE WITH MIGRATION ================ 34809.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34809.8 LDB: Largest compute 280 load 0.042443 is 14.1% of average load 0.301872 LDB: Average compute 0.011372 is 3.8% of average load 0.301872 LDB: TIME 34809.8 LOAD: AVG 0.301872 MAX 0.322242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34809.8 LOAD: AVG 0.301872 MAX 0.322242 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34809.8 LOAD: AVG 0.301872 MAX 0.319658 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34809.8 LDB: =============== DONE WITH MIGRATION ================ 34809.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45047000 -882.812 94.235 524.641 94.235 -718.565 -362.666 524.641 -362.666 -663.4 GPRESSURE: 45047000 -920.185 56.7498 633.966 172.476 -755.355 -302.426 297.546 -112.163 -575.587 PRESSAVG: 45047000 3.39222 -26.4691 -11.3189 -26.4691 -41.3644 29.5008 -11.3189 29.5008 -9.87389 GPRESSAVG: 45047000 4.81677 -26.3738 -11.4957 -25.7924 -38.8481 29.443 -14.1447 29.0439 -10.7488 TIMING: 45047000 CPU: 34808.4, 0.00890818/step Wall: 34808.4, 0.00890818/step, 12.2562 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45047000 1934.1563 10242.8967 6853.4125 80.3608 -67625.2435 -715.6210 0.0000 0.0000 22032.2694 -27197.7688 311.3491 -49230.0382 -27019.3861 310.8023 -754.9256 -750.3756 311166.3863 -15.9487 -14.9267 PRESSURE: 45047500 252.517 -94.9294 -53.5254 -94.9294 -979.956 162.162 -53.5254 162.162 -171.816 GPRESSURE: 45047500 -32.0059 -55.7307 72.0893 -379.392 -733.303 73.6249 -110.776 164.749 -6.98342 PRESSAVG: 45047500 28.1417 -47.4749 -36.1975 -47.4749 -38.9221 31.3721 -36.1975 31.3721 14.0895 GPRESSAVG: 45047500 27.2697 -45.4358 -38.1776 -48.2799 -40.7205 31.9011 -34.5244 32.3766 14.4726 TIMING: 45047500 CPU: 34812.9, 0.00887923/step Wall: 34812.9, 0.00887923/step, 12.2151 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45047500 1886.3769 10478.6023 6861.2274 98.2534 -67524.0181 -809.0790 0.0000 0.0000 21864.1567 -27144.4804 308.9734 -49008.6371 -26979.3992 309.5149 -299.7520 -257.4309 310250.4772 1.1031 0.3406 PRESSURE: 45048000 335.655 27.8601 -370.848 27.8601 -93.7561 266.849 -370.848 266.849 -451.412 GPRESSURE: 45048000 331.078 85.8355 -403.539 -127.702 -99.6836 153.057 -158.754 320.887 -329.517 PRESSAVG: 45048000 31.2403 -11.011 18.4949 -11.011 -43.2996 55.244 18.4949 55.244 0.388122 GPRESSAVG: 45048000 31.4799 -13.1853 19.5789 -9.21802 -43.5297 56.5826 19.9092 51.471 -0.908407 TIMING: 45048000 CPU: 34817.3, 0.00893312/step Wall: 34817.3, 0.00893312/step, 12.288 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45048000 1838.2408 10429.2388 6909.4949 84.3398 -67489.0600 -708.2333 0.0000 0.0000 21932.9856 -27002.9933 309.9461 -48935.9789 -26829.5976 311.3996 -69.8379 -32.7076 310970.9164 -3.8904 -4.3194 PRESSURE: 45048500 434.532 49.2296 196.82 49.2296 593.282 16.6383 196.82 16.6383 128.095 GPRESSURE: 45048500 413.212 -84.1995 83.4162 118.453 634.198 99.886 196.546 270.467 198.264 PRESSAVG: 45048500 54.376 -56.0941 -39.7621 -56.0941 28.8477 0.648026 -39.7621 0.648026 -2.76784 GPRESSAVG: 45048500 55.7961 -55.1556 -39.5312 -55.8129 27.9874 -1.59469 -39.944 2.30735 -2.93635 TIMING: 45048500 CPU: 34821.8, 0.00892342/step Wall: 34821.8, 0.00892342/step, 12.2734 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45048500 1818.5142 10306.9021 6890.0485 89.3366 -67952.9841 -445.5943 0.0000 0.0000 22141.0180 -27152.7589 312.8859 -49293.7769 -26977.4068 310.6543 385.3033 415.2249 311341.4219 26.8186 26.9490 LDB: ============= START OF LOAD BALANCING ============== 34823.7 LDB: ============== END OF LOAD BALANCING =============== 34823.7 LDB: =============== DONE WITH MIGRATION ================ 34823.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34824.1 LDB: Largest compute 280 load 0.040651 is 13.5% of average load 0.301311 LDB: Average compute 0.011349 is 3.8% of average load 0.301311 LDB: TIME 34824.1 LOAD: AVG 0.301311 MAX 0.323233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34824.1 LOAD: AVG 0.301311 MAX 0.323233 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34824.1 LOAD: AVG 0.301311 MAX 0.319265 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34824.1 LDB: =============== DONE WITH MIGRATION ================ 34824.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45049000 611.506 -73.8045 435.466 -73.8045 -74.8995 2.1762 435.466 2.1762 315.896 GPRESSURE: 45049000 678.139 -6.81181 492.023 80.7817 112.726 -20.3517 329.016 137.13 152.697 PRESSAVG: 45049000 88.9338 5.32458 -1.22264 5.32458 -88.9253 38.5116 -1.22264 38.5116 7.01283 GPRESSAVG: 45049000 89.7868 5.58407 0.802616 5.00022 -88.241 40.5484 -1.21714 37.9428 6.88406 TIMING: 45049000 CPU: 34826.2, 0.00887873/step Wall: 34826.2, 0.00887873/step, 12.2107 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45049000 1833.0142 10403.1523 6871.4080 83.9965 -68230.0949 -310.1902 0.0000 0.0000 22044.8574 -27303.8568 311.5270 -49348.7142 -27120.9552 311.0218 284.1675 314.5205 310939.2312 2.3404 2.8100 PRESSURE: 45049500 250.558 81.7467 -38.4879 81.7467 489.224 -30.1987 -38.4879 -30.1987 -213.978 GPRESSURE: 45049500 412.905 -29.7013 -21.0111 265.598 316.18 -74.7187 -263.863 198.208 -169.327 PRESSAVG: 45049500 63.0496 17.0576 10.8707 17.0576 -65.2575 38.2134 10.8707 38.2134 -18.3607 GPRESSAVG: 45049500 62.5436 14.2187 11.2049 18.1408 -64.5634 38.9409 10.7959 39.5541 -17.5678 TIMING: 45049500 CPU: 34830.7, 0.0088878/step Wall: 34830.7, 0.0088878/step, 12.222 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45049500 1835.4523 10312.3343 6846.1753 78.8000 -67752.0453 -595.4115 0.0000 0.0000 21774.2651 -27500.4299 307.7031 -49274.6950 -27331.1031 308.9345 175.2682 186.5860 311852.6386 -6.8562 -6.5292 PRESSURE: 45050000 -185.293 387.419 -158.536 387.419 -650.461 1.69874 -158.536 1.69874 -500.032 GPRESSURE: 45050000 -189.436 275.246 -215.59 211.466 -528.507 -247.302 -181.319 106.784 -587.87 PRESSAVG: 45050000 67.5543 9.30641 -40.7251 9.30641 -91.1452 19.4499 -40.7251 19.4499 -16.4594 GPRESSAVG: 45050000 68.6828 10.4033 -41.4517 9.19597 -90.9716 21.0344 -39.3875 16.3392 -17.235 TIMING: 45050000 CPU: 34835.2, 0.00894275/step Wall: 34835.2, 0.00894275/step, 12.2963 hours remaining, 3756.468750 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: 45050000 1846.2717 10435.0196 6843.2523 87.2122 -67532.5729 -803.3769 0.0000 0.0000 21675.8990 -27448.2950 306.3131 -49124.1940 -27278.9538 309.0927 -445.2619 -435.2709 311627.0642 -13.3501 -13.1746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45050000 WRITING COORDINATES TO DCD FILE AT STEP 45050000 WRITING COORDINATES TO RESTART FILE AT STEP 45050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45050000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 34838 LDB: ============== END OF LOAD BALANCING =============== 34838 LDB: =============== DONE WITH MIGRATION ================ 34838 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34838.4 LDB: Largest compute 280 load 0.040011 is 13.3% of average load 0.301384 LDB: Average compute 0.011356 is 3.8% of average load 0.301384 LDB: TIME 34838.4 LOAD: AVG 0.301384 MAX 0.325031 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34838.4 LOAD: AVG 0.301384 MAX 0.325031 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34838.4 LOAD: AVG 0.301384 MAX 0.319135 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34838.4 LDB: =============== DONE WITH MIGRATION ================ 34838.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45050500 -29.4657 -135.872 -408.354 -135.872 102.838 56.5843 -408.354 56.5843 -34.0065 GPRESSURE: 45050500 -11.9118 -156.573 -156.357 -207.033 12.2251 31.8488 -146.96 285.421 144.737 PRESSAVG: 45050500 110.429 20.6366 -40.9662 20.6366 -102.145 -12.551 -40.9662 -12.551 -0.989035 GPRESSAVG: 45050500 109.612 21.8552 -39.8236 22.3382 -102.507 -13.7082 -40.3204 -11.6673 -0.797005 TIMING: 45050500 CPU: 34839.7, 0.00902012/step Wall: 34839.7, 0.00902012/step, 12.4014 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45050500 1869.5376 10161.8173 6880.6586 81.1567 -67726.0308 -649.4779 0.0000 0.0000 22052.9126 -27329.4258 311.6408 -49382.3384 -27155.0113 309.5113 13.1218 48.3502 311454.0094 2.4316 2.1024 PRESSURE: 45051000 -217.73 61.356 -80.1696 61.356 -170.81 -111.348 -80.1696 -111.348 -237.344 GPRESSURE: 45051000 -229.908 43.4932 -179.147 -115.92 -62.278 -22.0473 -167.724 48.2643 -274.576 PRESSAVG: 45051000 38.753 -8.6666 -6.61019 -8.6666 -53.2164 31.0886 -6.61019 31.0886 24.4535 GPRESSAVG: 45051000 38.7063 -10.672 -4.81337 -7.62423 -52.1116 33.2819 -7.89692 31.2143 23.1883 TIMING: 45051000 CPU: 34844.1, 0.00892971/step Wall: 34844.1, 0.00892971/step, 12.2759 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45051000 1858.6130 10455.2112 6835.7520 81.5438 -67771.0187 -613.2076 0.0000 0.0000 21998.7135 -27154.3929 310.8749 -49153.1063 -26984.5335 310.3565 -208.6276 -188.9206 311946.2710 3.3300 3.2610 PRESSURE: 45051500 -399.688 -89.5617 -196.026 -89.5617 -319.643 127.846 -196.026 127.846 -163.52 GPRESSURE: 45051500 -336.377 9.11748 -178.128 28.512 -313.524 75.348 -261.945 33.8776 -244.809 PRESSAVG: 45051500 3.02579 35.7193 -1.27966 35.7193 -63.6496 16.2257 -1.27966 16.2257 -16.813 GPRESSAVG: 45051500 2.83396 36.2545 -0.259797 34.1567 -65.399 16.9024 -2.20746 14.6357 -16.7098 TIMING: 45051500 CPU: 34848.6, 0.00887913/step Wall: 34848.6, 0.00887913/step, 12.2051 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45051500 1925.3474 10263.5511 6855.2717 78.4486 -67882.0033 -611.9239 0.0000 0.0000 21914.0335 -27457.2749 309.6783 -49371.3084 -27289.9100 310.6763 -294.2838 -298.2367 311751.7569 -25.8123 -26.4249 LDB: ============= START OF LOAD BALANCING ============== 34852.3 LDB: ============== END OF LOAD BALANCING =============== 34852.3 LDB: =============== DONE WITH MIGRATION ================ 34852.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34852.6 LDB: Largest compute 280 load 0.039221 is 13.0% of average load 0.300754 LDB: Average compute 0.011346 is 3.8% of average load 0.300754 LDB: TIME 34852.6 LOAD: AVG 0.300754 MAX 0.326537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34852.6 LOAD: AVG 0.300754 MAX 0.326537 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34852.6 LOAD: AVG 0.300754 MAX 0.318451 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34852.7 LDB: =============== DONE WITH MIGRATION ================ 34852.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45052000 195.161 39.6526 -219.397 39.6526 525.672 -292.682 -219.397 -292.682 87.1485 GPRESSURE: 45052000 161.516 -77.2622 -283.199 76.2256 522.217 -469.61 -207.153 -138.145 209.405 PRESSAVG: 45052000 -19.9505 -0.0480298 -82.1007 -0.0480298 -51.9428 31.5821 -82.1007 31.5821 -13.7546 GPRESSAVG: 45052000 -22.2132 0.654189 -81.4114 0.544733 -50.3146 32.5105 -81.9065 29.0661 -14.9713 TIMING: 45052000 CPU: 34853, 0.00888709/step Wall: 34853, 0.00888709/step, 12.2148 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45052000 1825.4749 10368.3418 6879.7386 84.2079 -68060.7106 -350.0941 0.0000 0.0000 21707.1033 -27545.9383 306.7540 -49253.0416 -27374.3698 308.2162 269.3271 297.7126 311327.8559 -28.5493 -29.1664 PRESSURE: 45052500 674.141 -117.133 -53.5025 -117.133 246.056 -51.4425 -53.5025 -51.4425 139.18 GPRESSURE: 45052500 595.619 -211.89 -193.003 8.12346 170.524 77.5089 -111.664 -120.581 342.047 PRESSAVG: 45052500 -16.079 -14.5537 -43.3348 -14.5537 17.9872 -28.5824 -43.3348 -28.5824 3.63627 GPRESSAVG: 45052500 -15.7014 -15.1707 -44.2505 -16.0638 19.6398 -29.4625 -43.2819 -26.3072 2.23025 TIMING: 45052500 CPU: 34857.4, 0.00885688/step Wall: 34857.4, 0.00885688/step, 12.1721 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45052500 1874.4591 10334.0331 6908.3383 76.6628 -67998.0448 -553.0091 0.0000 0.0000 21908.8653 -27448.6953 309.6052 -49357.5606 -27287.2020 310.0697 353.1254 369.3968 310500.9437 1.8482 2.0562 PRESSURE: 45053000 522.811 -63.6967 331.048 -63.6967 376.228 391.681 331.048 391.681 -595.243 GPRESSURE: 45053000 570.321 -148.41 395.381 -70.5523 411.81 469.965 371.827 42.8502 -614.978 PRESSAVG: 45053000 52.9089 3.03928 -51.0313 3.03928 -57.3606 -69.1957 -51.0313 -69.1957 10.0625 GPRESSAVG: 45053000 54.8778 0.78394 -51.9038 6.73789 -58.3662 -68.4862 -49.4584 -69.9825 9.02403 TIMING: 45053000 CPU: 34861.9, 0.00888943/step Wall: 34861.9, 0.00888943/step, 12.2156 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45053000 1896.7595 10323.5551 6834.3249 87.9025 -68143.1709 -380.5700 0.0000 0.0000 22136.5589 -27244.6399 312.8229 -49381.1988 -27081.1479 310.2932 101.2652 122.3844 311643.6827 1.8703 1.8452 LDB: ============= START OF LOAD BALANCING ============== 34866.5 LDB: ============== END OF LOAD BALANCING =============== 34866.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34866.5 LDB: ============= START OF LOAD BALANCING ============== 34866.9 LDB: Largest compute 280 load 0.039172 is 13.1% of average load 0.299925 LDB: Average compute 0.011324 is 3.8% of average load 0.299925 LDB: TIME 34866.9 LOAD: AVG 0.299925 MAX 0.326476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34866.9 LOAD: AVG 0.299925 MAX 0.326476 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34866.9 LOAD: AVG 0.299925 MAX 0.316978 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34866.9 LDB: =============== DONE WITH MIGRATION ================ 34866.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45053500 -116.105 -92.6393 414.018 -92.6393 169.091 39.7349 414.018 39.7349 366.375 GPRESSURE: 45053500 51.4797 -138.268 312.941 -137.015 169.042 -6.33879 498.812 100.105 307.605 PRESSAVG: 45053500 51.7492 -27.1736 29.5347 -27.1736 -45.9918 7.18648 29.5347 7.18648 -7.61982 GPRESSAVG: 45053500 52.3932 -27.1215 28.1715 -28.8555 -44.1851 4.93259 28.6121 8.22815 -8.69768 TIMING: 45053500 CPU: 34866.4, 0.0089634/step Wall: 34866.4, 0.0089634/step, 12.316 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45053500 1839.4830 10395.9185 6858.7301 83.5320 -67720.5295 -612.9666 0.0000 0.0000 21886.7753 -27269.0572 309.2931 -49155.8326 -27096.2782 309.7932 139.7870 176.0423 312085.4576 -0.6208 -0.1632 PRESSURE: 45054000 48.2597 -275.285 -223.738 -275.285 60.2765 -70.168 -223.738 -70.168 183.434 GPRESSURE: 45054000 143.513 -296.537 -319.9 -151.24 64.7841 -45.2068 -248.127 -96.5544 199.311 PRESSAVG: 45054000 47.7116 -12.9358 0.191949 -12.9358 -56.8065 -67.1225 0.191949 -67.1225 -6.47644 GPRESSAVG: 45054000 46.7772 -12.0069 1.80658 -10.3473 -58.6398 -67.8958 -2.69575 -67.7448 -5.69046 TIMING: 45054000 CPU: 34870.8, 0.00893475/step Wall: 34870.8, 0.00893475/step, 12.2754 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45054000 1803.7816 10205.1366 6912.1597 90.1713 -67848.2630 -560.5019 0.0000 0.0000 21962.7430 -27434.7727 310.3666 -49397.5157 -27257.6576 308.9940 97.3234 135.8696 312548.1430 -5.1905 -5.8510 PRESSURE: 45054500 -59.3394 66.5076 43.5974 66.5076 32.634 -240.499 43.5974 -240.499 -589.166 GPRESSURE: 45054500 -28.8125 -28.4032 -79.2456 -82.8465 -126.861 -123.838 308.096 34.6023 -427.448 PRESSAVG: 45054500 -33.8234 -24.8221 30.1528 -24.8221 -1.34598 -7.35124 30.1528 -7.35124 -10.0576 GPRESSAVG: 45054500 -33.2054 -24.4129 28.2671 -24.5274 -1.30224 -5.92204 34.1259 -8.95553 -10.4646 TIMING: 45054500 CPU: 34875.3, 0.00892467/step Wall: 34875.3, 0.00892467/step, 12.2603 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45054500 1856.1254 10419.4201 6846.4654 75.9414 -67870.0822 -602.6289 0.0000 0.0000 21938.9528 -27335.8061 310.0304 -49274.7589 -27160.9095 309.8672 -205.2907 -194.3739 311122.5470 -15.0756 -14.9907 LDB: ============= START OF LOAD BALANCING ============== 34880.8 LDB: ============== END OF LOAD BALANCING =============== 34880.8 LDB: =============== DONE WITH MIGRATION ================ 34880.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34881.2 LDB: Largest compute 280 load 0.040019 is 13.3% of average load 0.300428 LDB: Average compute 0.011322 is 3.8% of average load 0.300428 LDB: TIME 34881.2 LOAD: AVG 0.300428 MAX 0.32121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34881.2 LOAD: AVG 0.300428 MAX 0.32121 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34881.2 LOAD: AVG 0.300428 MAX 0.318209 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34881.2 LDB: =============== DONE WITH MIGRATION ================ 34881.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45055000 WRITING COORDINATES TO RESTART FILE AT STEP 45055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45055000 -17.8827 37.0797 55.0626 37.0797 310.258 -72.422 55.0626 -72.422 138.535 GPRESSURE: 45055000 69.1114 -39.0153 86.7874 -88.6084 283.596 -184.932 61.2654 -104.893 131.362 PRESSAVG: 45055000 -49.0763 -34.2275 -48.2738 -34.2275 21.1314 8.01617 -48.2738 8.01617 24.9738 GPRESSAVG: 45055000 -49.0353 -31.7559 -47.64 -35.6003 22.722 7.70099 -52.7761 7.31434 25.6278 TIMING: 45055000 CPU: 34879.8, 0.00895147/step Wall: 34879.8, 0.00895147/step, 12.2958 hours remaining, 3756.468750 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: 45055000 1817.8653 10272.3275 6854.7336 79.4152 -67935.8695 -391.1674 0.0000 0.0000 21968.1181 -27334.5773 310.4426 -49302.6954 -27163.5430 309.7506 143.6366 161.3563 311498.1365 -0.9903 -0.2285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45055000 PRESSURE: 45055500 594.743 324.319 330.512 324.319 -112.262 36.4213 330.512 36.4213 -436.783 GPRESSURE: 45055500 590.255 280.929 382.333 444.435 -35.5797 213.487 273.337 -32.1142 -426.297 PRESSAVG: 45055500 14.7865 18.1563 -36.5075 18.1563 -34.4697 -78.7451 -36.5075 -78.7451 5.55258 GPRESSAVG: 45055500 16.2485 16.3811 -33.983 18.824 -35.5858 -78.9651 -40.307 -77.4489 6.40598 TIMING: 45055500 CPU: 34884.2, 0.00891069/step Wall: 34884.2, 0.00891069/step, 12.2386 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45055500 1774.4311 10300.7766 6858.0171 92.7183 -67536.7511 -607.8046 0.0000 0.0000 21791.3548 -27327.2578 307.9446 -49118.6126 -27159.6701 308.8851 15.2326 42.7926 312672.3857 -4.7102 -4.3105 PRESSURE: 45056000 425.182 -231.688 140.085 -231.688 413.467 -105.374 140.085 -105.374 120.646 GPRESSURE: 45056000 406.771 -343.044 114.804 -246.516 311.313 -92.2825 266.386 -66.9825 256.92 PRESSAVG: 45056000 109.398 -53.5168 26.9202 -53.5168 -66.8042 -46.5709 26.9202 -46.5709 -12.6202 GPRESSAVG: 45056000 110.006 -52.1602 26.1562 -53.697 -66.9452 -48.118 30.1611 -46.7266 -13.1662 TIMING: 45056000 CPU: 34888.7, 0.00896521/step Wall: 34888.7, 0.00896522/step, 12.3122 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45056000 1886.4202 10542.4109 6888.5586 76.2802 -67840.6903 -646.6525 0.0000 0.0000 21847.6018 -27246.0711 308.7395 -49093.6730 -27080.7202 309.4373 319.7651 325.0016 309989.4292 9.9913 9.9649 PRESSURE: 45056500 521.621 -211.399 -494.945 -211.399 -287.75 -74.9488 -494.945 -74.9488 377.791 GPRESSURE: 45056500 351.895 -143.954 -464.995 -132.51 -66.6128 -138.841 -471.548 -91.7414 364.788 PRESSAVG: 45056500 71.0436 -51.1484 15.1459 -51.1484 -21.1971 -70.3358 15.1459 -70.3358 3.20087 GPRESSAVG: 45056500 70.6602 -53.0052 14.0734 -49.6064 -22.4941 -69.4173 16.5339 -71.3475 3.38513 TIMING: 45056500 CPU: 34893.2, 0.00894672/step Wall: 34893.2, 0.00894672/step, 12.2856 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45056500 1796.0878 10395.8263 6837.7651 100.6816 -67826.7586 -578.3558 0.0000 0.0000 22029.5111 -27245.2424 311.3101 -49274.7535 -27061.3470 309.9695 203.8876 216.6900 310687.2319 17.6824 17.1838 LDB: ============= START OF LOAD BALANCING ============== 34895.1 LDB: ============== END OF LOAD BALANCING =============== 34895.1 LDB: =============== DONE WITH MIGRATION ================ 34895.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34895.5 LDB: Largest compute 280 load 0.039682 is 13.2% of average load 0.300009 LDB: Average compute 0.011367 is 3.8% of average load 0.300009 LDB: TIME 34895.5 LOAD: AVG 0.300009 MAX 0.324246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34895.5 LOAD: AVG 0.300009 MAX 0.324246 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34895.5 LOAD: AVG 0.300009 MAX 0.31742 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34895.5 LDB: =============== DONE WITH MIGRATION ================ 34895.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45057000 -686.993 -266.198 -527.226 -266.198 -450.027 -8.70223 -527.226 -8.70223 -224.385 GPRESSURE: 45057000 -762.663 -265.501 -512.341 -110.382 -363.697 -114.623 -350.289 28.6182 -194.172 PRESSAVG: 45057000 20.31 35.2338 13.308 35.2338 13.6413 -23.8525 13.308 -23.8525 24.5032 GPRESSAVG: 45057000 19.818 35.3068 12.3266 34.4989 16.5735 -23.637 13.3906 -22.7964 22.4253 TIMING: 45057000 CPU: 34897.6, 0.00889925/step Wall: 34897.6, 0.00889925/step, 12.2192 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45057000 1890.4365 10474.9857 6898.9183 83.5133 -67775.7615 -641.0398 0.0000 0.0000 21711.3896 -27357.5579 306.8146 -49068.9474 -27183.5562 310.4742 -453.8017 -440.1775 311708.8967 19.4848 19.6056 PRESSURE: 45057500 -14.7993 30.9743 -416.309 30.9743 -149.074 118.836 -416.309 118.836 -5.93937 GPRESSURE: 45057500 66.5944 94.5463 -202.379 31.3687 -316.613 84.3939 -457.546 71.3194 66.8477 PRESSAVG: 45057500 46.4313 25.5047 -34.8566 25.5047 -9.86313 -39.7296 -34.8566 -39.7296 2.89451 GPRESSAVG: 45057500 45.6975 23.0141 -34.2172 26.3511 -9.97466 -41.1438 -34.6463 -40.3486 1.58244 TIMING: 45057500 CPU: 34902.1, 0.00885602/step Wall: 34902.1, 0.00885602/step, 12.1586 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45057500 1873.7785 10368.1774 6865.9265 74.8697 -67830.9774 -524.2787 0.0000 0.0000 21954.8957 -27217.6085 310.2557 -49172.5041 -27053.1102 309.3624 -56.6043 -61.0571 311441.6377 13.1542 12.4351 PRESSURE: 45058000 -584.413 150.384 164.436 150.384 -678.211 53.6136 164.436 53.6136 -935.958 GPRESSURE: 45058000 -539.793 206.784 220.041 60.049 -600.97 64.2146 134.542 57.3473 -898.453 PRESSAVG: 45058000 13.4809 -31.9337 -15.1586 -31.9337 -29.7903 -7.99319 -15.1586 -7.99319 -28.3713 GPRESSAVG: 45058000 14.7164 -31.2015 -16.1141 -32.1678 -28.1493 -7.19262 -14.9281 -7.44552 -28.6374 TIMING: 45058000 CPU: 34906.5, 0.00888588/step Wall: 34906.5, 0.00888588/step, 12.1983 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45058000 1926.8834 10335.7995 6911.6466 85.0441 -67754.7196 -643.3285 0.0000 0.0000 21966.1446 -27172.5297 310.4147 -49138.6743 -26998.2534 310.5554 -732.8607 -679.7386 313478.1539 -14.8935 -14.0234 LDB: ============= START OF LOAD BALANCING ============== 34909.3 LDB: ============== END OF LOAD BALANCING =============== 34909.3 LDB: =============== DONE WITH MIGRATION ================ 34909.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34909.7 LDB: Largest compute 280 load 0.042293 is 14.2% of average load 0.298812 LDB: Average compute 0.011282 is 3.8% of average load 0.298812 LDB: TIME 34909.7 LOAD: AVG 0.298812 MAX 0.32426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34909.7 LOAD: AVG 0.298812 MAX 0.32426 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34909.7 LOAD: AVG 0.298812 MAX 0.316238 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34909.7 LDB: =============== DONE WITH MIGRATION ================ 34909.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45058500 -465.147 -51.9769 -152.58 -51.9769 -200.097 -37.3774 -152.58 -37.3774 -289.386 GPRESSURE: 45058500 -319.996 -89.2375 -14.0238 -41.5362 -278.929 -29.0495 -43.0815 32.9122 -320.409 PRESSAVG: 45058500 -18.3037 20.9151 34.9117 20.9151 9.78291 -29.5054 34.9117 -29.5054 -10.4229 GPRESSAVG: 45058500 -17.8193 20.8456 35.5934 18.3929 6.69738 -28.9203 34.3044 -30.2125 -10.9924 TIMING: 45058500 CPU: 34911, 0.00892925/step Wall: 34911, 0.00892925/step, 12.2566 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45058500 1915.0339 10363.8350 6896.0708 93.8483 -67711.0803 -676.7426 0.0000 0.0000 21985.1737 -27133.8612 310.6836 -49119.0348 -26964.4012 311.6549 -318.2100 -306.4448 313591.4847 -6.3146 -7.3714 PRESSURE: 45059000 215.109 -184.038 -252.213 -184.038 42.7312 -24.6836 -252.213 -24.6836 147.292 GPRESSURE: 45059000 162.02 -405.008 -354.042 -363.65 77.638 -213.926 -262.538 -104.537 242.932 PRESSAVG: 45059000 3.54512 55.0899 4.31383 55.0899 -5.62835 -28.8551 4.31383 -28.8551 2.73675 GPRESSAVG: 45059000 2.30963 54.5463 3.86561 55.7711 -4.57186 -30.7241 2.67501 -29.1565 3.1661 TIMING: 45059000 CPU: 34915.4, 0.0089379/step Wall: 34915.4, 0.0089379/step, 12.2673 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45059000 1843.2959 10359.0325 6869.0637 82.5183 -67477.7031 -617.5932 0.0000 0.0000 21917.4923 -27023.8936 309.7272 -48941.3859 -26849.7997 311.1397 135.0439 160.8634 312694.2145 0.2178 0.3013 PRESSURE: 45059500 -108.163 173.382 -47.1069 173.382 -535.978 323.316 -47.1069 323.316 -522.599 GPRESSURE: 45059500 -67.4849 184.365 -35.5541 25.4299 -620.719 423.473 68.6152 227.909 -360.603 PRESSAVG: 45059500 -45.2103 22.6131 -33.648 22.6131 36.4698 -26.4205 -33.648 -26.4205 6.13666 GPRESSAVG: 45059500 -44.8295 24.1335 -33.2197 22.3733 34.3347 -26.0416 -32.9523 -24.396 6.62313 TIMING: 45059500 CPU: 34919.9, 0.00888826/step Wall: 34919.9, 0.00888827/step, 12.1979 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45059500 1869.0864 10354.0445 6912.3622 91.3536 -67355.5331 -907.4192 0.0000 0.0000 22051.2472 -26984.8583 311.6173 -49036.1055 -26814.1285 312.4663 -388.9131 -349.6026 311099.3770 -0.8679 -1.2905 LDB: ============= START OF LOAD BALANCING ============== 34923.6 LDB: ============== END OF LOAD BALANCING =============== 34923.6 LDB: =============== DONE WITH MIGRATION ================ 34923.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34924 LDB: Largest compute 280 load 0.041220 is 13.7% of average load 0.300429 LDB: Average compute 0.011318 is 3.8% of average load 0.300429 LDB: TIME 34924 LOAD: AVG 0.300429 MAX 0.327025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34924 LOAD: AVG 0.300429 MAX 0.327025 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34924 LOAD: AVG 0.300429 MAX 0.318455 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34924 LDB: =============== DONE WITH MIGRATION ================ 34924 Info: useSync: 1 useProxySync: 0 PRESSURE: 45060000 -280.922 401.356 -123.671 401.356 547.157 -199.655 -123.671 -199.655 -34.2045 GPRESSURE: 45060000 -143.739 321.14 -45.4642 277.465 503.73 4.12509 -124.442 -246.102 -92.8165 PRESSAVG: 45060000 -59.9495 6.36514 8.47942 6.36514 -51.6418 4.78478 8.47942 4.78478 11.6264 GPRESSAVG: 45060000 -58.3828 4.70597 7.70228 5.75592 -50.169 5.47721 9.81495 4.99226 10.2081 TIMING: 45060000 CPU: 34924.4, 0.00894579/step Wall: 34924.4, 0.00894579/step, 12.2756 hours remaining, 3756.468750 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: 45060000 1859.2426 10492.8462 6879.4762 77.4862 -67834.9011 -540.7206 0.0000 0.0000 21876.4030 -27190.1675 309.1465 -49066.5706 -27018.4515 310.9834 77.3435 89.0582 313164.7250 -33.3217 -32.7813 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45060000 WRITING COORDINATES TO DCD FILE AT STEP 45060000 WRITING COORDINATES TO RESTART FILE AT STEP 45060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45060500 616.552 63.3175 -307.162 63.3175 -590.737 338.25 -307.162 338.25 -266.569 GPRESSURE: 45060500 466.204 -175.514 -317.51 176.402 -591.471 249.105 -427.024 322.584 -11.2171 PRESSAVG: 45060500 16.6529 -23.2772 -2.89697 -23.2772 -24.6289 10.275 -2.89697 10.275 -15.3331 GPRESSAVG: 45060500 16.554 -23.8753 -2.65444 -22.8925 -24.2931 11.3044 -4.05418 11.93 -14.5215 TIMING: 45060500 CPU: 34928.8, 0.00895593/step Wall: 34928.8, 0.00895593/step, 12.2883 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45060500 1893.8139 10368.7624 6832.9402 87.7117 -67818.0988 -459.3676 0.0000 0.0000 22091.1169 -27003.1213 312.1807 -49094.2382 -26828.3728 311.1290 -80.2515 -45.4947 312264.7568 -7.7697 -7.4202 PRESSURE: 45061000 49.75 234.169 3.2706 234.169 -75.4433 183.019 3.2706 183.019 -664.988 GPRESSURE: 45061000 79.7032 17.7593 -22.0097 179.263 -33.0137 -45.6442 15.1802 160.022 -585.492 PRESSAVG: 45061000 37.9898 -25.2684 -30.0468 -25.2684 -22.1487 25.1031 -30.0468 25.1031 40.9637 GPRESSAVG: 45061000 39.2609 -27.7788 -27.9838 -27.4071 -24.9661 24.5175 -30.6991 24.7095 40.8466 TIMING: 45061000 CPU: 34933.3, 0.00890192/step Wall: 34933.3, 0.00890192/step, 12.2129 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45061000 1883.8995 10339.3477 6835.2356 85.2231 -67643.0327 -654.1475 0.0000 0.0000 21898.5155 -27254.9588 309.4590 -49153.4743 -27096.1591 310.5468 -230.2272 -179.6009 311381.8859 18.9349 18.3805 LDB: ============= START OF LOAD BALANCING ============== 34937.9 LDB: ============== END OF LOAD BALANCING =============== 34937.9 LDB: =============== DONE WITH MIGRATION ================ 34937.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34938.3 LDB: Largest compute 280 load 0.042564 is 14.2% of average load 0.300790 LDB: Average compute 0.011359 is 3.8% of average load 0.300790 LDB: TIME 34938.3 LOAD: AVG 0.30079 MAX 0.326902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34938.3 LOAD: AVG 0.30079 MAX 0.326902 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34938.3 LOAD: AVG 0.30079 MAX 0.316581 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34938.3 LDB: =============== DONE WITH MIGRATION ================ 34938.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45061500 -494.84 18.9245 -479.505 18.9245 -43.7659 -355.78 -479.505 -355.78 306.235 GPRESSURE: 45061500 -499.367 -90.0012 -262.452 71.2747 5.1432 -373.801 -253.539 -287.266 210.235 PRESSAVG: 45061500 -15.7799 -22.1969 -37.9709 -22.1969 36.0359 -32.0596 -37.9709 -32.0596 4.05928 GPRESSAVG: 45061500 -16.0136 -19.8148 -39.0063 -21.4391 36.3427 -30.7909 -37.2811 -30.8419 4.08479 TIMING: 45061500 CPU: 34937.8, 0.00892955/step Wall: 34937.8, 0.00892955/step, 12.2496 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45061500 1885.7791 10390.3558 6863.3054 89.0030 -67911.9307 -643.0582 0.0000 0.0000 21923.0043 -27403.5413 309.8050 -49326.5456 -27229.3442 310.0583 -77.4567 -94.6629 311377.4924 8.1051 8.1380 PRESSURE: 45062000 174.767 266.178 25.1906 266.178 34.1122 134.313 25.1906 134.313 302.918 GPRESSURE: 45062000 188.866 332.715 -86.3678 327.472 122.677 -56.2277 350.005 -32.3759 232.846 PRESSAVG: 45062000 -23.5217 38.1356 -36.538 38.1356 16.528 -1.05076 -36.538 -1.05076 19.9699 GPRESSAVG: 45062000 -24.139 36.9807 -37.9691 40.3582 17.2035 -0.523499 -35.8347 -2.47301 19.0404 TIMING: 45062000 CPU: 34942.2, 0.00892063/step Wall: 34942.2, 0.00892063/step, 12.2361 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45062000 1860.7602 10240.8301 6885.6155 98.6671 -68066.3790 -335.4405 0.0000 0.0000 22009.8394 -27306.1073 311.0322 -49315.9466 -27130.9011 310.1759 170.5990 181.4630 312124.9338 4.3254 4.0350 PRESSURE: 45062500 363.439 122.612 500.611 122.612 -740.267 -117.5 500.611 -117.5 -49.2724 GPRESSURE: 45062500 285.109 107.961 495.4 246.241 -716.851 -244.662 318.77 -197.767 105.376 PRESSAVG: 45062500 4.72303 46.797 55.886 46.797 -19.8141 -9.34573 55.886 -9.34573 -7.78404 GPRESSAVG: 45062500 5.29487 47.7571 55.8518 47.309 -19.7148 -10.049 55.2656 -7.85423 -7.12792 TIMING: 45062500 CPU: 34946.7, 0.00889774/step Wall: 34946.7, 0.00889774/step, 12.2035 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45062500 1864.6499 10217.7766 6882.4143 86.3394 -67993.5539 -535.3142 0.0000 0.0000 21975.5457 -27502.1421 310.5475 -49477.6879 -27320.0388 309.5087 -142.0333 -108.7888 311472.2187 -7.6250 -7.1826 LDB: ============= START OF LOAD BALANCING ============== 34952.2 LDB: ============== END OF LOAD BALANCING =============== 34952.2 LDB: =============== DONE WITH MIGRATION ================ 34952.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34952.5 LDB: Largest compute 280 load 0.042291 is 14.0% of average load 0.301524 LDB: Average compute 0.011362 is 3.8% of average load 0.301524 LDB: TIME 34952.5 LOAD: AVG 0.301524 MAX 0.326084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34952.5 LOAD: AVG 0.301524 MAX 0.326084 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34952.5 LOAD: AVG 0.301524 MAX 0.319406 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34952.5 LDB: =============== DONE WITH MIGRATION ================ 34952.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45063000 -164.974 -517.959 123.828 -517.959 -40.5064 106.15 123.828 106.15 -496.628 GPRESSURE: 45063000 -260.713 -525.786 220.723 -319.816 -39.5365 -206.823 -39.1027 347.033 -378.546 PRESSAVG: 45063000 -12.9889 12.3208 36.2497 12.3208 -0.238999 44.9709 36.2497 44.9709 -0.12077 GPRESSAVG: 45063000 -13.9561 11.3532 35.5524 11.0091 1.01545 45.5987 36.9287 44.1547 0.754098 TIMING: 45063000 CPU: 34951.1, 0.00890672/step Wall: 34951.1, 0.00890672/step, 12.2146 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45063000 1854.3715 10342.9835 6842.2826 74.9495 -67754.6881 -673.8815 0.0000 0.0000 21912.0133 -27401.9692 309.6497 -49313.9825 -27223.4464 308.3276 -234.0362 -226.2651 311024.0631 -4.4496 -4.0622 PRESSURE: 45063500 89.06 115.17 467.74 115.17 297.162 6.69158 467.74 6.69158 434.474 GPRESSURE: 45063500 172.418 162.059 417.602 24.8276 308.686 126.954 489.797 44.4636 393.252 PRESSAVG: 45063500 -52.9602 10.4382 6.06428 10.4382 81.39 -20.0293 6.06428 -20.0293 -13.9508 GPRESSAVG: 45063500 -52.0413 10.1157 5.03332 7.73419 81.0839 -19.6312 5.54253 -20.2145 -13.4885 TIMING: 45063500 CPU: 34955.5, 0.0088496/step Wall: 34955.5, 0.0088496/step, 12.135 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45063500 1893.6434 10442.6222 6861.6456 79.0786 -68051.4598 -477.7459 0.0000 0.0000 22024.7200 -27227.4960 311.2424 -49252.2160 -27051.3256 309.5032 273.5655 291.4518 310437.0369 4.8263 5.1847 PRESSURE: 45064000 -262.837 99.2892 288.278 99.2892 -631.555 54.3959 288.278 54.3959 81.331 GPRESSURE: 45064000 -247.261 114.714 278.907 282.888 -562.151 156.48 347.384 -2.75824 60.7107 PRESSAVG: 45064000 -43.5745 56.9091 89.3051 56.9091 22.3432 -24.7087 89.3051 -24.7087 -7.41153 GPRESSAVG: 45064000 -41.7618 56.7103 91.8299 57.3832 20.703 -26.6307 90.0962 -26.2593 -7.11075 TIMING: 45064000 CPU: 34960, 0.00884733/step Wall: 34960, 0.00884733/step, 12.1307 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45064000 1864.8595 10404.2687 6865.0222 82.0969 -67611.9936 -635.7135 0.0000 0.0000 21822.2890 -27209.1708 308.3818 -49031.4598 -27039.0709 311.2026 -271.0206 -249.5672 312073.2620 -9.5476 -9.3899 PRESSURE: 45064500 391.551 -257.576 -57.6829 -257.576 -541.381 0.826618 -57.6829 0.826618 -479.389 GPRESSURE: 45064500 332.012 -51.926 -49.4666 -161.863 -377.237 -143.133 22.3712 63.1466 -516.676 PRESSAVG: 45064500 62.1296 14.5496 26.3348 14.5496 -27.5488 21.3041 26.3348 21.3041 24.8183 GPRESSAVG: 45064500 60.3312 15.2726 26.0172 13.7364 -27.3109 20.193 26.3107 22.3758 23.8314 TIMING: 45064500 CPU: 34964.4, 0.00890632/step Wall: 34964.4, 0.00890633/step, 12.2103 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45064500 1858.7703 10358.4875 6869.4441 75.0678 -67569.3403 -686.6020 0.0000 0.0000 21751.2383 -27342.9343 307.3777 -49094.1726 -27164.0880 310.6818 -209.7398 -187.3004 311562.3643 19.7997 18.9505 LDB: ============= START OF LOAD BALANCING ============== 34966.4 LDB: ============== END OF LOAD BALANCING =============== 34966.4 LDB: =============== DONE WITH MIGRATION ================ 34966.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34966.7 LDB: Largest compute 280 load 0.038371 is 12.7% of average load 0.301306 LDB: Average compute 0.011349 is 3.8% of average load 0.301306 LDB: TIME 34966.7 LOAD: AVG 0.301306 MAX 0.330219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34966.7 LOAD: AVG 0.301306 MAX 0.330219 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34966.7 LOAD: AVG 0.301306 MAX 0.318199 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34966.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 34966.7 WRITING COORDINATES TO DCD FILE AT STEP 45065000 WRITING COORDINATES TO RESTART FILE AT STEP 45065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45065000 -72.54 -15.046 3.46834 -15.046 54.129 -94.1897 3.46834 -94.1897 261.846 GPRESSURE: 45065000 105.276 13.4464 -62.0709 -184.75 53.5734 69.7946 -51.7022 -138.199 194.261 PRESSAVG: 45065000 8.00681 7.91851 -12.1875 7.91851 -37.0818 39.203 -12.1875 39.203 -1.71398 GPRESSAVG: 45065000 7.39574 6.3685 -13.5445 7.30139 -39.0719 39.1282 -12.0416 38.351 -1.28223 TIMING: 45065000 CPU: 34968.9, 0.00899295/step Wall: 34968.9, 0.00899295/step, 12.3278 hours remaining, 3756.468750 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: 45065000 1807.5605 10197.0990 6817.3528 93.6378 -67830.2520 -538.3839 0.0000 0.0000 22097.4555 -27355.5302 312.2703 -49452.9857 -27175.1151 310.1676 81.1451 117.7034 311106.4715 -10.2630 -10.9861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45065000 WRITING VELOCITIES TO RESTART FILE AT STEP 45065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45065500 264.531 -268.733 -135.535 -268.733 170.596 -228.347 -135.535 -228.347 -6.39616 GPRESSURE: 45065500 285.38 -224.731 -68.0583 -472.333 109.399 -74.3352 -132.151 -198.382 28.7181 PRESSAVG: 45065500 64.3803 -25.6429 -44.0106 -25.6429 23.1139 54.8282 -44.0106 54.8282 -12.9332 GPRESSAVG: 45065500 63.8643 -25.7846 -45.9397 -23.5404 24.675 53.5296 -42.9635 56.2225 -10.0257 TIMING: 45065500 CPU: 34973.4, 0.00890101/step Wall: 34973.4, 0.00890101/step, 12.2006 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45065500 1844.5307 10338.3252 6838.2193 88.3060 -67934.8037 -650.3777 0.0000 0.0000 21865.2751 -27610.5251 308.9892 -49475.8002 -27446.6943 309.1198 142.9102 141.1660 309788.9773 24.8537 26.1712 PRESSURE: 45066000 -128.241 -90.4343 319.795 -90.4343 -287.591 -311.426 319.795 -311.426 -198.363 GPRESSURE: 45066000 -57.4615 3.69105 140.756 -142.755 -359.413 -394.773 349.228 -216.134 -151.345 PRESSAVG: 45066000 -31.8541 13.8918 24.7855 13.8918 -24.7054 -47.7328 24.7855 -47.7328 17.7095 GPRESSAVG: 45066000 -32.5236 14.1173 21.7279 13.6438 -23.9482 -46.0607 27.1648 -46.46 18.6485 TIMING: 45066000 CPU: 34977.8, 0.00888447/step Wall: 34977.8, 0.00888447/step, 12.1767 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45066000 1845.2090 10233.0129 6877.2593 80.2256 -67781.2565 -733.1988 0.0000 0.0000 21937.0138 -27541.7347 310.0030 -49478.7484 -27375.5488 308.5381 -204.7318 -189.4065 310264.9489 -12.9500 -12.6077 LDB: ============= START OF LOAD BALANCING ============== 34980.6 LDB: ============== END OF LOAD BALANCING =============== 34980.6 LDB: =============== DONE WITH MIGRATION ================ 34980.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34981 LDB: Largest compute 280 load 0.037735 is 12.5% of average load 0.302989 LDB: Average compute 0.011423 is 3.8% of average load 0.302989 LDB: TIME 34981 LOAD: AVG 0.302989 MAX 0.326536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34981 LOAD: AVG 0.302989 MAX 0.326536 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34981 LOAD: AVG 0.302989 MAX 0.320416 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34981 LDB: =============== DONE WITH MIGRATION ================ 34981 Info: useSync: 1 useProxySync: 0 PRESSURE: 45066500 32.3935 -134.783 -159.397 -134.783 -508.776 22.0156 -159.397 22.0156 -24.2388 GPRESSURE: 45066500 53.0176 -174.03 31.0602 -141.702 -494.299 156.449 32.8997 -58.9778 -30.195 PRESSAVG: 45066500 27.8841 -4.35211 -33.0401 -4.35211 23.8555 17.3706 -33.0401 17.3706 25.1107 GPRESSAVG: 45066500 27.9585 -3.37502 -31.3373 -2.67034 22.0215 16.7609 -34.4807 16.9817 26.0318 TIMING: 45066500 CPU: 34982.3, 0.00899628/step Wall: 34982.3, 0.00899629/step, 12.3287 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45066500 1828.2352 10315.5385 6854.9070 89.2181 -67649.7507 -759.6571 0.0000 0.0000 21963.8741 -27357.6350 310.3826 -49321.5091 -27186.8429 309.3796 -166.8737 -157.1589 309879.6540 25.6168 25.3373 PRESSURE: 45067000 -320.014 448.265 48.4269 448.265 622.812 -305.827 48.4269 -305.827 177.913 GPRESSURE: 45067000 -314.226 491.431 1.69167 275.518 640.582 -164.299 -13.7387 -22.3713 243.98 PRESSAVG: 45067000 -35.2579 -12.7002 42.9784 -12.7002 15.8013 -28.2671 42.9784 -28.2671 11.1963 GPRESSAVG: 45067000 -34.6414 -10.836 41.7154 -13.5394 15.0491 -27.6081 41.7754 -26.0639 11.6235 TIMING: 45067000 CPU: 34986.7, 0.00888147/step Wall: 34986.7, 0.00888147/step, 12.1701 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45067000 1853.7630 10203.4531 6873.2222 79.9969 -67778.6625 -528.8954 0.0000 0.0000 21906.1431 -27390.9796 309.5668 -49297.1227 -27219.8516 309.6922 160.2370 190.1120 310634.2457 -2.7534 -2.6563 PRESSURE: 45067500 -213.47 33.6432 -174.133 33.6432 486.418 -118.927 -174.133 -118.927 487.688 GPRESSURE: 45067500 -122.738 -146.245 -76.3261 -24.9083 533.065 -200.923 -328.251 -143.216 412.691 PRESSAVG: 45067500 -52.5058 40.7632 -22.8968 40.7632 47.6783 -8.78863 -22.8968 -8.78863 10.929 GPRESSAVG: 45067500 -53.6521 41.266 -20.284 40.8197 47.7084 -8.37875 -23.5758 -8.72332 10.5011 TIMING: 45067500 CPU: 34991.2, 0.00893295/step Wall: 34991.2, 0.00893295/step, 12.2394 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45067500 1827.6199 10267.5418 6908.6390 93.1902 -67666.5032 -681.9151 0.0000 0.0000 21941.9598 -27309.4677 310.0729 -49251.4275 -27139.8023 310.8644 253.5451 274.3391 309217.3922 2.0339 1.5191 LDB: ============= START OF LOAD BALANCING ============== 34994.9 LDB: ============== END OF LOAD BALANCING =============== 34994.9 LDB: =============== DONE WITH MIGRATION ================ 34994.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 34995.3 LDB: Largest compute 280 load 0.043257 is 14.3% of average load 0.302714 LDB: Average compute 0.011384 is 3.8% of average load 0.302714 LDB: TIME 34995.3 LOAD: AVG 0.302714 MAX 0.332168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 34995.3 LOAD: AVG 0.302714 MAX 0.332168 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 34995.3 LOAD: AVG 0.302714 MAX 0.320836 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 34995.3 LDB: =============== DONE WITH MIGRATION ================ 34995.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45068000 304.969 367.676 -183.707 367.676 -364.562 73.9527 -183.707 73.9527 245.541 GPRESSURE: 45068000 320.874 364.759 -199.57 181.811 -291.102 203.761 -160.939 -39.4422 191.664 PRESSAVG: 45068000 -30.2615 35.2449 101.926 35.2449 20.8011 -53.9334 101.926 -53.9334 -25.2111 GPRESSAVG: 45068000 -30.5808 34.974 102.79 34.7743 21.5751 -52.6323 101.527 -51.6832 -24.5991 TIMING: 45068000 CPU: 34995.7, 0.00897881/step Wall: 34995.7, 0.00897881/step, 12.301 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45068000 1868.3354 10397.0915 6890.8637 85.1340 -68169.6292 -531.8224 0.0000 0.0000 21898.9987 -27561.0284 309.4658 -49460.0271 -27384.8077 309.7351 61.9828 73.8123 309183.2136 -11.5572 -11.2016 PRESSURE: 45068500 255.385 213.027 -265.7 213.027 336.366 122.775 -265.7 122.775 290.572 GPRESSURE: 45068500 226.299 151.814 -313.135 159.243 453.651 60.4345 -221.294 252.201 223.31 PRESSAVG: 45068500 -1.66917 36.5617 -12.1704 36.5617 16.991 18.327 -12.1704 18.327 -6.48181 GPRESSAVG: 45068500 -0.570511 33.3584 -12.5022 36.6663 16.0426 16.749 -9.68286 17.5567 -6.7141 TIMING: 45068500 CPU: 35000.1, 0.00886505/step Wall: 35000.1, 0.00886505/step, 12.1439 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45068500 1873.3910 10353.1860 6926.7702 90.1568 -67894.5688 -649.7866 0.0000 0.0000 21866.3376 -27434.5138 309.0043 -49300.8514 -27268.4756 309.7505 294.1075 301.0867 309336.1408 2.9467 2.9193 PRESSURE: 45069000 224.616 -31.167 -65.0294 -31.167 -354.171 -112.806 -65.0294 -112.806 -392.558 GPRESSURE: 45069000 318.724 -51.5068 179.129 46.4299 -309.698 -294.243 114.116 -129.174 -428.597 PRESSAVG: 45069000 -65.8855 9.7963 29.4912 9.7963 17.1237 6.4673 29.4912 6.4673 -1.24525 GPRESSAVG: 45069000 -66.8189 9.06529 28.5904 7.30384 16.0689 5.99323 30.3962 7.2843 -0.0869129 TIMING: 45069000 CPU: 35004.6, 0.00886145/step Wall: 35004.6, 0.00886145/step, 12.1377 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45069000 1844.6678 10381.4064 6869.7374 84.9782 -67670.4683 -788.6927 0.0000 0.0000 21801.5325 -27476.8387 308.0885 -49278.3712 -27302.0439 309.4648 -174.0378 -139.8568 311668.6996 -16.6690 -16.9456 LDB: ============= START OF LOAD BALANCING ============== 35009.2 LDB: ============== END OF LOAD BALANCING =============== 35009.2 LDB: =============== DONE WITH MIGRATION ================ 35009.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35009.5 LDB: Largest compute 280 load 0.043373 is 14.4% of average load 0.300876 LDB: Average compute 0.011351 is 3.8% of average load 0.300876 LDB: TIME 35009.5 LOAD: AVG 0.300876 MAX 0.328383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35009.5 LOAD: AVG 0.300876 MAX 0.328383 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35009.5 LOAD: AVG 0.300876 MAX 0.318627 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35009.6 LDB: =============== DONE WITH MIGRATION ================ 35009.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45069500 -853.373 194.293 23.7993 194.293 -809.853 -13.8549 23.7993 -13.8549 -245.929 GPRESSURE: 45069500 -867.55 201.635 -40.6163 101.141 -670.809 134.657 45.8146 17.7079 -311.548 PRESSAVG: 45069500 79.4885 11.599 9.98171 11.599 -55.8876 60.4337 9.98171 60.4337 -30.5306 GPRESSAVG: 45069500 78.1818 13.0093 11.5613 11.3627 -54.4762 60.5156 9.75458 60.2467 -29.5959 TIMING: 45069500 CPU: 35009, 0.00896348/step Wall: 35009, 0.00896349/step, 12.2762 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45069500 1923.7346 10421.9340 6879.9047 92.0549 -67539.5544 -881.7399 0.0000 0.0000 21935.7217 -27167.9444 309.9848 -49103.6661 -27001.9654 310.1446 -636.3850 -616.6358 312225.8639 -2.3099 -1.9634 WRITING COORDINATES TO DCD FILE AT STEP 45070000 WRITING COORDINATES TO RESTART FILE AT STEP 45070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45070000 -31.0648 -4.79376 -124.9 -4.79376 480.678 -56.7105 -124.9 -56.7105 52.4761 GPRESSURE: 45070000 63.1153 -209.67 7.43882 -63.4602 478.752 12.5669 -56.7571 -124.698 -38.1652 PRESSAVG: 45070000 -16.319 -32.7564 -32.4327 -32.7564 -38.0062 42.3173 -32.4327 42.3173 9.02045 GPRESSAVG: 45070000 -15.8817 -33.5828 -29.731 -33.7225 -40.109 42.2159 -32.6595 41.5894 9.92356 TIMING: 45070000 CPU: 35013.5, 0.00896605/step Wall: 35013.5, 0.00896605/step, 12.2785 hours remaining, 3756.468750 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: 45070000 1814.2337 10232.3785 6891.0859 90.5360 -67559.7044 -564.9350 0.0000 0.0000 21761.1664 -27335.2390 307.5180 -49096.4054 -27167.5258 309.9788 167.3631 167.9006 310988.0825 -15.1016 -15.3557 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45070000 PRESSURE: 45070500 41.3268 180.528 105.397 180.528 -45.1645 252.933 105.397 252.933 576.488 GPRESSURE: 45070500 153.421 70.4472 105.072 -115.068 72.2571 276.064 246.841 -160.743 367.851 PRESSAVG: 45070500 47.7306 64.4976 -4.89476 64.4976 -70.4818 7.75277 -4.89476 7.75277 -11.2653 GPRESSAVG: 45070500 47.2283 63.5356 -6.64795 62.8496 -71.7005 8.72126 -3.76366 7.4675 -13.4961 TIMING: 45070500 CPU: 35018, 0.00892863/step Wall: 35018, 0.00892863/step, 12.226 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45070500 1828.1564 10260.7900 6910.0737 84.9783 -67556.4092 -736.0557 0.0000 0.0000 22078.9157 -27129.5507 312.0083 -49208.4664 -26959.7716 310.3322 190.8833 197.8430 310482.3918 -11.3388 -12.6561 LDB: ============= START OF LOAD BALANCING ============== 35023.5 LDB: ============== END OF LOAD BALANCING =============== 35023.5 LDB: =============== DONE WITH MIGRATION ================ 35023.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35023.9 LDB: Largest compute 280 load 0.045089 is 15.0% of average load 0.301051 LDB: Average compute 0.011336 is 3.8% of average load 0.301051 LDB: TIME 35023.9 LOAD: AVG 0.301051 MAX 0.319661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35023.9 LOAD: AVG 0.301051 MAX 0.319661 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35023.9 LOAD: AVG 0.301051 MAX 0.319106 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35023.9 LDB: =============== DONE WITH MIGRATION ================ 35023.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45071000 -231.287 -114.481 -120.421 -114.481 -243.573 -251.946 -120.421 -251.946 -354.526 GPRESSURE: 45071000 -295.07 -124.774 -254 92.1497 -227.505 -243.118 -208.044 -102.209 -249.061 PRESSAVG: 45071000 83.7228 45.0075 -27.9807 45.0075 -108.621 9.55001 -27.9807 9.55001 14.1191 GPRESSAVG: 45071000 84.4431 45.8251 -29.0443 43.4123 -110.659 10.3874 -27.6713 10.2931 13.9657 TIMING: 45071000 CPU: 35022.5, 0.00897729/step Wall: 35022.5, 0.00897729/step, 12.2914 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45071000 1929.6865 10281.2136 6869.7815 78.1589 -67702.5013 -645.2153 0.0000 0.0000 22038.0767 -27150.7994 311.4312 -49188.8761 -26977.3360 309.7999 -276.4623 -257.2119 312274.5189 -3.5931 -4.0835 PRESSURE: 45071500 600.018 261.11 348.986 261.11 -32.4202 -326.117 348.986 -326.117 299.721 GPRESSURE: 45071500 477.32 22.1479 247.863 147.796 174.399 -193.951 292.798 -185.161 248.357 PRESSAVG: 45071500 -10.2346 -16.8406 25.9305 -16.8406 49.3193 -85.3819 25.9305 -85.3819 -4.66108 GPRESSAVG: 45071500 -13.0287 -18.2642 25.9866 -14.4925 48.8294 -81.4164 25.1506 -85.1228 -6.16826 TIMING: 45071500 CPU: 35026.9, 0.00887818/step Wall: 35026.9, 0.00887818/step, 12.1545 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45071500 1803.1440 10562.6517 6888.9723 89.5888 -67755.3197 -690.2255 0.0000 0.0000 22162.8730 -26938.3155 313.1947 -49101.1885 -26770.8609 311.7757 289.1061 300.0251 310189.7733 11.4746 9.8775 PRESSURE: 45072000 -401.066 214.817 -99.2216 214.817 -44.6347 -556.981 -99.2216 -556.981 -115.271 GPRESSURE: 45072000 -430.004 187.252 -241.146 126.789 2.18911 -325.347 -34.9772 -399.051 -34.4172 PRESSAVG: 45072000 10.9526 14.4527 -27.928 14.4527 -15.01 -23.1014 -27.928 -23.1014 4.82007 GPRESSAVG: 45072000 11.2963 15.8964 -29.8729 15.2292 -14.3534 -25.2324 -25.1234 -23.1658 3.55616 TIMING: 45072000 CPU: 35031.4, 0.00899374/step Wall: 35031.4, 0.00899373/step, 12.3114 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45072000 1876.9775 10372.1418 6884.8135 82.8757 -67678.2300 -626.4121 0.0000 0.0000 21987.5044 -27100.3292 310.7165 -49087.8336 -26928.3963 311.8049 -186.9905 -154.0773 310750.9931 0.2542 0.1664 PRESSURE: 45072500 238.052 68.837 -282.421 68.837 -46.5007 19.7862 -282.421 19.7862 -347.768 GPRESSURE: 45072500 95.504 2.96474 -239.911 16.7737 25.5188 -70.1273 -297.217 117.704 -220.181 PRESSAVG: 45072500 57.8053 89.4447 -1.31205 89.4447 -16.4531 -57.7176 -1.31205 -57.7176 -5.77462 GPRESSAVG: 45072500 58.2153 91.0496 -2.37055 90.5234 -18.152 -60.1615 -2.01614 -56.4639 -4.82656 TIMING: 45072500 CPU: 35035.9, 0.00895647/step Wall: 35035.9, 0.00895647/step, 12.2592 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45072500 1877.0200 10372.9304 6903.8563 89.3299 -67545.7893 -950.7338 0.0000 0.0000 22090.7747 -27162.6117 312.1759 -49253.3864 -26984.0647 311.4631 -52.0722 -33.0527 309709.2150 11.8592 11.7456 LDB: ============= START OF LOAD BALANCING ============== 35037.8 LDB: ============== END OF LOAD BALANCING =============== 35037.8 LDB: =============== DONE WITH MIGRATION ================ 35037.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35038.2 LDB: Largest compute 2547 load 0.037908 is 12.5% of average load 0.302707 LDB: Average compute 0.011438 is 3.8% of average load 0.302707 LDB: TIME 35038.2 LOAD: AVG 0.302707 MAX 0.326083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35038.2 LOAD: AVG 0.302707 MAX 0.326083 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35038.2 LOAD: AVG 0.302707 MAX 0.318334 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35038.2 LDB: =============== DONE WITH MIGRATION ================ 35038.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45073000 145.891 -165.272 -366.401 -165.272 535.622 73.167 -366.401 73.167 594.585 GPRESSURE: 45073000 155.824 -132.268 -266.59 -388.309 564.174 111.317 -58.5569 27.3517 576.085 PRESSAVG: 45073000 6.05212 15.6189 -24.7369 15.6189 19.2244 -16.5433 -24.7369 -16.5433 2.87179 GPRESSAVG: 45073000 5.03861 13.4237 -25.3017 17.0769 18.6474 -16.0155 -25.1035 -17.0281 2.52791 TIMING: 45073000 CPU: 35040.4, 0.0089465/step Wall: 35040.4, 0.0089465/step, 12.2443 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45073000 1885.3884 10269.6135 6895.2493 95.5193 -67748.0667 -624.8869 0.0000 0.0000 21760.2779 -27466.9051 307.5055 -49227.1830 -27297.0181 310.6437 425.3662 432.0278 309761.6254 9.3828 8.7380 PRESSURE: 45073500 90.8028 -277.078 349.976 -277.078 337.644 -106.334 349.976 -106.334 -20.9257 GPRESSURE: 45073500 132.48 -164.582 190.705 -34.2835 280.062 -20.2427 257.906 -254.77 31.9099 PRESSAVG: 45073500 -13.8369 51.3463 0.652399 51.3463 -39.7008 17.583 0.652399 17.583 40.2068 GPRESSAVG: 45073500 -14.6761 51.8049 -0.359006 49.621 -39.1726 18.4794 -0.65488 17.8806 39.4047 TIMING: 45073500 CPU: 35044.8, 0.00890991/step Wall: 35044.8, 0.00890991/step, 12.193 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45073500 1822.9457 10252.1167 6933.1070 87.7375 -67840.4408 -552.9781 0.0000 0.0000 21903.3272 -27394.1847 309.5270 -49297.5120 -27224.8792 308.8431 135.8404 148.1507 309746.6954 -4.4436 -4.8147 PRESSURE: 45074000 -542.793 8.2935 67.3219 8.2935 -703.174 88.3615 67.3219 88.3615 521.567 GPRESSURE: 45074000 -386.054 -79.4353 -79.4641 -8.18492 -603.332 141.224 65.5168 69.3264 304.169 PRESSAVG: 45074000 -43.9123 35.9939 17.0308 35.9939 36.3202 -19.6924 17.0308 -19.6924 25.8825 GPRESSAVG: 45074000 -43.2875 37.123 17.2408 36.6925 38.0341 -20.5168 16.1858 -22.6168 26.2971 TIMING: 45074000 CPU: 35049.3, 0.00891241/step Wall: 35049.3, 0.00891241/step, 12.1951 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45074000 1898.6476 10281.0154 6895.9758 79.1760 -67795.7066 -736.3352 0.0000 0.0000 21964.4723 -27412.7547 310.3910 -49377.2270 -27239.7990 309.2176 -241.4668 -228.4055 311577.8662 6.0968 7.0146 LDB: ============= START OF LOAD BALANCING ============== 35052.1 LDB: ============== END OF LOAD BALANCING =============== 35052.1 LDB: =============== DONE WITH MIGRATION ================ 35052.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35052.5 LDB: Largest compute 280 load 0.039851 is 13.3% of average load 0.299655 LDB: Average compute 0.011327 is 3.8% of average load 0.299655 LDB: TIME 35052.5 LOAD: AVG 0.299655 MAX 0.327004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35052.5 LOAD: AVG 0.299655 MAX 0.327004 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35052.5 LOAD: AVG 0.299655 MAX 0.317581 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35052.5 LDB: =============== DONE WITH MIGRATION ================ 35052.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45074500 287.322 119.659 -42.9666 119.659 104.956 -56.8048 -42.9666 -56.8048 -90.6726 GPRESSURE: 45074500 182.31 107.274 -12.6472 -8.46345 120.972 -147.649 -250.549 -51.3099 38.5913 PRESSAVG: 45074500 10.0194 14.8915 9.47958 14.8915 17.1366 -31.7605 9.47958 -31.7605 -8.59878 GPRESSAVG: 45074500 11.2739 13.6979 10.8324 15.6416 14.1772 -31.4613 10.4384 -31.43 -7.65757 TIMING: 45074500 CPU: 35053.8, 0.00897606/step Wall: 35053.8, 0.00897606/step, 12.281 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45074500 1859.4445 10205.1787 6910.4289 93.6684 -68146.6429 -510.0955 0.0000 0.0000 21833.8266 -27754.1913 308.5448 -49588.0179 -27586.9512 309.1104 100.5350 113.9579 310389.9536 6.1858 5.9312 WRITING COORDINATES TO DCD FILE AT STEP 45075000 WRITING COORDINATES TO RESTART FILE AT STEP 45075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45075000 125.802 -460.886 28.6075 -460.886 -268.875 45.1253 28.6075 45.1253 -8.62815 GPRESSURE: 45075000 86.9475 -644.817 -25.7376 -457.658 -204.531 -19.4945 48.6872 -80.9886 21.5648 PRESSAVG: 45075000 7.864 -19.6943 21.637 -19.6943 8.36958 -28.0857 21.637 -28.0857 -2.95513 GPRESSAVG: 45075000 7.01129 -20.7387 21.6852 -21.6646 7.97765 -26.2002 23.1637 -28.9447 -3.77799 TIMING: 45075000 CPU: 35058.2, 0.00890323/step Wall: 35058.2, 0.00890323/step, 12.1801 hours remaining, 3756.468750 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: 45075000 1871.8253 10266.2972 6839.3184 87.7427 -67952.3770 -504.3149 0.0000 0.0000 22062.9349 -27328.5735 311.7825 -49391.5084 -27156.3062 309.1908 -50.5671 -32.0062 310031.0435 4.4262 3.7370 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45075000 PRESSURE: 45075500 18.2116 -32.026 246.211 -32.026 -107.615 104.68 246.211 104.68 81.2284 GPRESSURE: 45075500 -92.8102 -232.984 292.855 -19.9874 45.7855 79.4565 165.746 127.972 57.5983 PRESSAVG: 45075500 92.3201 -60.9701 26.6907 -60.9701 -95.5193 27.2837 26.6907 27.2837 7.82973 GPRESSAVG: 45075500 90.2403 -61.8686 26.51 -61.9826 -94.0274 27.3185 25.0952 28.1942 7.54876 TIMING: 45075500 CPU: 35062.7, 0.00886782/step Wall: 35062.7, 0.00886782/step, 12.1304 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45075500 1869.9735 10329.6595 6856.5722 88.1383 -67922.1097 -508.7071 0.0000 0.0000 22081.0518 -27205.4215 312.0385 -49286.4733 -27033.1085 310.6947 -2.7250 3.5245 311017.3530 1.5435 1.2539 LDB: ============= START OF LOAD BALANCING ============== 35066.4 LDB: ============== END OF LOAD BALANCING =============== 35066.4 LDB: =============== DONE WITH MIGRATION ================ 35066.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35066.7 LDB: Largest compute 280 load 0.043790 is 14.5% of average load 0.302559 LDB: Average compute 0.011402 is 3.8% of average load 0.302559 LDB: TIME 35066.7 LOAD: AVG 0.302559 MAX 0.325023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35066.7 LOAD: AVG 0.302559 MAX 0.325023 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35066.7 LOAD: AVG 0.302559 MAX 0.319619 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35066.7 LDB: =============== DONE WITH MIGRATION ================ 35066.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45076000 -70.1622 -427.412 43.1928 -427.412 394.197 -126.437 43.1928 -126.437 -70.9991 GPRESSURE: 45076000 66.2579 -369.684 166.753 -334.428 256.395 -152.597 3.73027 -230.094 28.1678 PRESSAVG: 45076000 84.2164 8.75745 -1.18648 8.75745 -41.7816 -9.09746 -1.18648 -9.09746 -14.2245 GPRESSAVG: 45076000 85.2518 9.88407 -0.345182 9.29746 -41.1144 -6.97878 0.168656 -11.5457 -14.1049 TIMING: 45076000 CPU: 35067.1, 0.00894297/step Wall: 35067.1, 0.00894297/step, 12.232 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45076000 1885.9994 10337.2235 6893.0110 89.1735 -67864.0566 -684.9108 0.0000 0.0000 22102.6705 -27240.8895 312.3440 -49343.5600 -27069.4852 311.0244 84.3453 116.9403 311230.7091 9.4034 10.0109 PRESSURE: 45076500 -256.102 187.136 -151.302 187.136 434.464 -206.134 -151.302 -206.134 744.912 GPRESSURE: 45076500 -147.501 170.239 -212.849 256.586 360.489 -200.915 -42.7461 -303.692 820.303 PRESSAVG: 45076500 46.7433 51.6652 -30.3347 51.6652 -114.58 -1.7272 -30.3347 -1.7272 -11.7344 GPRESSAVG: 45076500 47.3469 52.0755 -31.1168 50.7172 -115.119 -3.48519 -29.8105 -0.654857 -12.7667 TIMING: 45076500 CPU: 35071.6, 0.00890145/step Wall: 35071.6, 0.00890145/step, 12.174 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45076500 1838.6144 10470.5072 6872.8355 81.3713 -67965.4531 -459.2153 0.0000 0.0000 22022.3349 -27139.0051 311.2087 -49161.3400 -26962.9842 310.8061 307.7579 344.4301 310298.6234 -26.5238 -26.8462 PRESSURE: 45077000 217.833 82.1287 277.753 82.1287 -277.169 -29.2895 277.753 -29.2895 361.073 GPRESSURE: 45077000 328.964 -89.5316 255.85 86.2997 -132.789 55.1467 309.904 -184.985 185.359 PRESSAVG: 45077000 63.3773 26.2859 -40.667 26.2859 -73.81 1.60219 -40.667 1.60219 4.03598 GPRESSAVG: 45077000 63.5723 26.5873 -40.5339 25.8296 -73.7319 2.37713 -42.0455 1.19556 4.39675 TIMING: 45077000 CPU: 35076, 0.00894186/step Wall: 35076, 0.00894186/step, 12.228 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45077000 1883.4550 10495.1014 6868.4820 88.5993 -68020.0719 -423.1645 0.0000 0.0000 21916.1187 -27191.4799 309.7077 -49107.5986 -27024.6611 311.2750 100.5790 127.1782 310936.3761 -2.1322 -1.9210 LDB: ============= START OF LOAD BALANCING ============== 35080.7 LDB: ============== END OF LOAD BALANCING =============== 35080.7 LDB: =============== DONE WITH MIGRATION ================ 35080.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35081 LDB: Largest compute 280 load 0.045096 is 14.9% of average load 0.302177 LDB: Average compute 0.011392 is 3.8% of average load 0.302177 LDB: TIME 35081 LOAD: AVG 0.302177 MAX 0.339055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35081 LOAD: AVG 0.302177 MAX 0.339055 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35081 LOAD: AVG 0.302177 MAX 0.319047 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35081 LDB: =============== DONE WITH MIGRATION ================ 35081 Info: useSync: 1 useProxySync: 0 PRESSURE: 45077500 686.303 -237.25 225.575 -237.25 -187.481 -150.017 225.575 -150.017 148.714 GPRESSURE: 45077500 887.736 -141.187 366.931 -264.703 -211.03 -494.432 86.2463 -139.862 100.455 PRESSAVG: 45077500 28.0787 47.2203 -19.1415 47.2203 -59.0876 -59.8956 -19.1415 -59.8956 10.6984 GPRESSAVG: 45077500 29.4634 49.9955 -17.758 47.6759 -57.0744 -62.1439 -19.0244 -59.2153 9.27996 TIMING: 45077500 CPU: 35080.5, 0.00893703/step Wall: 35080.5, 0.00893703/step, 12.2202 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45077500 1878.3720 10371.8236 6883.0167 79.9968 -67574.2238 -516.3014 0.0000 0.0000 21837.7109 -27039.6051 308.5997 -48877.3160 -26866.9841 311.2016 215.8452 259.0537 311816.0725 -6.7701 -6.1103 PRESSURE: 45078000 645.542 222.174 -122.762 222.174 620.994 -286.556 -122.762 -286.556 392.886 GPRESSURE: 45078000 690.75 7.60591 39.5976 330.133 501.571 -308.25 -278.695 -176.017 538.813 PRESSAVG: 45078000 -17.7141 -46.5647 -16.0559 -46.5647 6.32803 -70.7581 -16.0559 -70.7581 28.0348 GPRESSAVG: 45078000 -17.1247 -49.7058 -14.094 -45.9783 7.18708 -70.3839 -16.6664 -71.0195 27.1338 TIMING: 45078000 CPU: 35085, 0.00890104/step Wall: 35085, 0.00890103/step, 12.1697 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45078000 1848.8937 10390.2635 6896.2070 89.0015 -67828.9468 -483.8171 0.0000 0.0000 22004.7853 -27083.6129 310.9607 -49088.3982 -26912.8092 311.4237 553.1403 577.0448 310120.8641 5.5496 5.7321 PRESSURE: 45078500 79.7456 322.805 -632.83 322.805 728.016 12.0299 -632.83 12.0299 194.233 GPRESSURE: 45078500 155.75 296.419 -593.357 169.855 637.383 29.2738 -537.462 -19.0598 290.585 PRESSAVG: 45078500 -43.142 22.7527 -9.43654 22.7527 7.72574 -19.5087 -9.43654 -19.5087 2.13323 GPRESSAVG: 45078500 -43.8803 23.9551 -9.52376 21.3371 8.2664 -21.1959 -12.6145 -18.534 2.16809 TIMING: 45078500 CPU: 35089.5, 0.0089749/step Wall: 35089.5, 0.0089749/step, 12.2694 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45078500 1845.5321 10253.0213 6903.0716 69.5776 -68214.8055 -342.0081 0.0000 0.0000 21992.7797 -27492.8314 310.7911 -49485.6111 -27318.9628 309.7885 333.9982 361.2394 309948.9477 -11.0943 -11.1486 LDB: ============= START OF LOAD BALANCING ============== 35095 LDB: ============== END OF LOAD BALANCING =============== 35095 LDB: =============== DONE WITH MIGRATION ================ 35095 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35095.4 LDB: Largest compute 280 load 0.041277 is 13.8% of average load 0.299955 LDB: Average compute 0.011337 is 3.8% of average load 0.299955 LDB: TIME 35095.4 LOAD: AVG 0.299955 MAX 0.325809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35095.4 LOAD: AVG 0.299955 MAX 0.325809 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35095.4 LOAD: AVG 0.299955 MAX 0.317784 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35095.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35095.4 PRESSURE: 45079000 365.686 -346.136 -236.508 -346.136 -130.495 198.347 -236.508 198.347 -552.979 GPRESSURE: 45079000 219.681 -333.368 -221.278 -346.997 -76.5754 218.117 -250.545 148.563 -458.16 PRESSAVG: 45079000 8.15854 -7.62056 -76.1583 -7.62056 -16.5566 -8.81331 -76.1583 -8.81331 -2.20996 GPRESSAVG: 45079000 6.192 -8.97217 -75.5445 -7.06021 -15.8967 -8.91216 -74.6086 -12.0639 -1.992 TIMING: 45079000 CPU: 35094, 0.00901276/step Wall: 35094, 0.00901276/step, 12.3199 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45079000 1846.4922 10424.9435 6830.0828 100.0912 -67882.8028 -581.0163 0.0000 0.0000 21834.8907 -27427.3187 308.5599 -49262.2094 -27248.5223 308.8023 -105.9294 -105.0181 311566.9023 -3.5360 -3.8989 PRESSURE: 45079500 -257.989 290.246 371.727 290.246 210.387 104.988 371.727 104.988 351.922 GPRESSURE: 45079500 -276.304 305.901 305.698 323.454 171.557 99.6369 107.517 -109.839 377.131 PRESSAVG: 45079500 -41.5278 -12.7168 -81.1734 -12.7168 24.4313 -7.09266 -81.1734 -7.09266 12.4933 GPRESSAVG: 45079500 -40.9663 -11.601 -80.4197 -14.5695 25.3951 -7.99903 -82.4071 -7.0678 12.9131 TIMING: 45079500 CPU: 35098.4, 0.0088554/step Wall: 35098.4, 0.0088554/step, 12.1036 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45079500 1835.4600 10358.2637 6886.7167 75.4644 -67897.2709 -640.6145 0.0000 0.0000 22126.5567 -27255.4238 312.6815 -49381.9805 -27073.4910 309.6685 101.4400 90.7947 310761.3771 -1.5344 -0.8860 WRITING COORDINATES TO DCD FILE AT STEP 45080000 WRITING COORDINATES TO RESTART FILE AT STEP 45080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45080000 -618.232 -164.216 146.928 -164.216 303.456 282.557 146.928 282.557 -237.385 GPRESSURE: 45080000 -457.983 -125.476 189.026 -126.587 367.552 388.722 168.416 122.139 -365.006 PRESSAVG: 45080000 -69.9311 15.6182 -42.7115 15.6182 46.2491 -11.7559 -42.7115 -11.7559 26.3661 GPRESSAVG: 45080000 -71.1823 18.4201 -41.9615 15.5609 46.8779 -11.5555 -40.2718 -11.4304 26.2634 TIMING: 45080000 CPU: 35102.9, 0.00893772/step Wall: 35102.9, 0.00893772/step, 12.2149 hours remaining, 3756.468750 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: 45080000 1834.5777 10400.8630 6792.5869 84.8304 -67669.3800 -685.7352 0.0000 0.0000 21870.4301 -27371.8271 309.0621 -49242.2572 -27205.2855 310.0575 -184.0535 -151.8121 311129.5707 0.8947 0.6530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45080000 PRESSURE: 45080500 539.607 -424.429 -396.533 -424.429 113.168 -334.939 -396.533 -334.939 189.286 GPRESSURE: 45080500 641.715 -424.183 -257.792 -365.091 50.1485 -520.509 -467.595 -196.343 171.497 PRESSAVG: 45080500 -0.243969 45.585 19.8774 45.585 18.2424 -44.4774 19.8774 -44.4774 20.607 GPRESSAVG: 45080500 0.691293 43.822 19.2291 43.8779 16.4268 -45.7194 20.1149 -47.2965 19.7861 TIMING: 45080500 CPU: 35107.3, 0.00889384/step Wall: 35107.3, 0.00889384/step, 12.1537 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45080500 1869.3862 10337.7911 6888.2308 77.7740 -67958.6690 -639.5251 0.0000 0.0000 21923.3904 -27501.6216 309.8105 -49425.0120 -27332.2661 309.0264 280.6869 287.7868 310123.4107 12.8685 12.3014 LDB: ============= START OF LOAD BALANCING ============== 35109.2 LDB: ============== END OF LOAD BALANCING =============== 35109.2 LDB: =============== DONE WITH MIGRATION ================ 35109.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35109.6 LDB: Largest compute 280 load 0.040547 is 13.4% of average load 0.302431 LDB: Average compute 0.011388 is 3.8% of average load 0.302431 LDB: TIME 35109.6 LOAD: AVG 0.302431 MAX 0.326423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35109.6 LOAD: AVG 0.302431 MAX 0.326423 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35109.6 LOAD: AVG 0.302431 MAX 0.320271 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35109.6 LDB: =============== DONE WITH MIGRATION ================ 35109.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45081000 -415.405 -15.7021 350.022 -15.7021 -609.536 66.8406 350.022 66.8406 -850.204 GPRESSURE: 45081000 -445.216 7.47884 400.248 -67.6819 -519.383 126.841 288.333 276.677 -855.543 PRESSAVG: 45081000 -37.2787 -5.49339 27.7431 -5.49339 42.6792 -10.748 27.7431 -10.748 -5.98668 GPRESSAVG: 45081000 -36.268 -4.74522 27.4139 -6.52823 44.6866 -9.85735 27.9818 -10.7423 -6.44497 TIMING: 45081000 CPU: 35111.8, 0.00891232/step Wall: 35111.8, 0.00891232/step, 12.1777 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45081000 1875.2108 10256.8710 6857.7063 82.6647 -67495.1934 -874.7883 0.0000 0.0000 21899.4957 -27398.0331 309.4728 -49297.5288 -27222.7746 308.6878 -625.0480 -606.7141 312492.2842 -0.1954 0.6579 PRESSURE: 45081500 -15.4298 438.34 -365.726 438.34 429.944 199.102 -365.726 199.102 105.844 GPRESSURE: 45081500 -42.5226 218.188 -247.361 460.487 488.519 117.191 -477.622 314.218 120.338 PRESSAVG: 45081500 -53.4586 62.7834 27.6022 62.7834 71.6975 -4.77979 27.6022 -4.77979 -9.00056 GPRESSAVG: 45081500 -52.8512 61.5419 25.3332 61.2869 69.8422 -6.04742 29.7291 -3.61929 -9.99098 TIMING: 45081500 CPU: 35116.3, 0.00898504/step Wall: 35116.3, 0.00898504/step, 12.2758 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45081500 1876.5373 10283.1644 6850.3354 72.2878 -68056.6288 -372.4185 0.0000 0.0000 22084.3714 -27262.3510 312.0854 -49346.7224 -27086.3439 309.5806 173.4530 188.7781 311576.5523 3.0794 2.3333 PRESSURE: 45082000 493.848 229.075 -173.549 229.075 123.221 -13.2034 -173.549 -13.2034 419.957 GPRESSURE: 45082000 581.119 275.237 -139.838 177.792 200.221 -162.911 -98.8229 150.812 398.379 PRESSAVG: 45082000 23.0004 46.5703 -6.77819 46.5703 17.0717 -48.1777 -6.77819 -48.1777 0.187103 GPRESSAVG: 45082000 24.3834 48.1659 -5.44782 45.9083 18.0312 -47.6334 -7.48244 -49.6915 0.084304 TIMING: 45082000 CPU: 35120.7, 0.00891295/step Wall: 35120.7, 0.00891295/step, 12.1761 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45082000 1851.0658 10269.3122 6866.0877 80.4491 -68129.5872 -375.2239 0.0000 0.0000 21896.0976 -27541.7987 309.4248 -49437.8964 -27379.9186 309.7020 345.6754 393.2394 311438.6891 13.4197 14.1663 LDB: ============= START OF LOAD BALANCING ============== 35123.5 LDB: ============== END OF LOAD BALANCING =============== 35123.5 LDB: =============== DONE WITH MIGRATION ================ 35123.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35123.9 LDB: Largest compute 280 load 0.041284 is 13.7% of average load 0.301064 LDB: Average compute 0.011357 is 3.8% of average load 0.301064 LDB: TIME 35123.9 LOAD: AVG 0.301064 MAX 0.328196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35123.9 LOAD: AVG 0.301064 MAX 0.328196 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35123.9 LOAD: AVG 0.301064 MAX 0.319116 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35123.9 LDB: =============== DONE WITH MIGRATION ================ 35123.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45082500 -418.559 -31.9396 82.8283 -31.9396 110.249 51.0105 82.8283 51.0105 596.424 GPRESSURE: 45082500 -377.009 14.0788 -162.555 80.3811 228.559 -125.708 131.95 228.555 455.794 PRESSAVG: 45082500 20.6826 62.2455 -23.1553 62.2455 -43.1509 27.4105 -23.1553 27.4105 21.4108 GPRESSAVG: 45082500 20.7397 61.2285 -25.6247 60.6137 -44.3714 26.4388 -20.5157 24.9349 22.8468 TIMING: 45082500 CPU: 35125.2, 0.0089168/step Wall: 35125.2, 0.0089168/step, 12.1801 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45082500 1850.6115 10416.7557 6780.4886 75.8982 -67980.9269 -399.2037 0.0000 0.0000 21873.3035 -27383.0732 309.1027 -49256.3766 -27206.4748 309.9769 96.0383 102.4480 310224.5831 -0.3525 -0.2616 PRESSURE: 45083000 -264.417 18.5153 -135.908 18.5153 -24.9278 -104.571 -135.908 -104.571 184.411 GPRESSURE: 45083000 -161.712 290.635 -73.0785 9.75233 37.5407 -37.7268 57.0778 -226.378 64.8652 PRESSAVG: 45083000 9.07524 76.2504 -88.6176 76.2504 14.2133 -27.1722 -88.6176 -27.1722 -11.6782 GPRESSAVG: 45083000 8.64071 74.8669 -86.7739 76.8386 15.2649 -26.3191 -87.6091 -27.3963 -11.2681 TIMING: 45083000 CPU: 35129.7, 0.0090057/step Wall: 35129.7, 0.0090057/step, 12.3003 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45083000 1833.6862 10570.2081 6846.4721 85.5388 -67779.0727 -708.1118 0.0000 0.0000 21964.0633 -27187.2160 310.3853 -49151.2793 -27014.1366 310.5703 -34.9781 -19.7687 311948.5618 3.8701 4.2125 PRESSURE: 45083500 846.797 236.827 139.047 236.827 224.412 -362.74 139.047 -362.74 -135.894 GPRESSURE: 45083500 786.489 234.967 110.312 90.5552 177.295 -161.995 134.555 -343.386 34.329 PRESSAVG: 45083500 -29.6332 5.51257 -6.33323 5.51257 -18.5268 36.216 -6.33323 36.216 -12.2006 GPRESSAVG: 45083500 -28.7762 5.19717 -6.61822 5.79752 -18.3056 36.5714 -6.89092 36.1976 -10.592 TIMING: 45083500 CPU: 35134.1, 0.00894861/step Wall: 35134.1, 0.00894861/step, 12.2211 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45083500 1868.0199 10371.1315 6853.5691 86.0272 -67905.2232 -497.5794 0.0000 0.0000 21989.9247 -27234.1301 310.7507 -49224.0548 -27061.5347 309.9997 311.7715 332.7042 310288.1807 -20.1202 -19.2246 LDB: ============= START OF LOAD BALANCING ============== 35137.9 LDB: ============== END OF LOAD BALANCING =============== 35137.9 LDB: =============== DONE WITH MIGRATION ================ 35137.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35138.2 LDB: Largest compute 280 load 0.042965 is 14.3% of average load 0.301446 LDB: Average compute 0.011349 is 3.8% of average load 0.301446 LDB: TIME 35138.2 LOAD: AVG 0.301446 MAX 0.327681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35138.2 LOAD: AVG 0.301446 MAX 0.327681 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35138.2 LOAD: AVG 0.301446 MAX 0.319109 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35138.2 LDB: =============== DONE WITH MIGRATION ================ 35138.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45084000 545.574 98.7022 -295.91 98.7022 316.877 378.69 -295.91 378.69 884.519 GPRESSURE: 45084000 716.819 86.886 -194.066 15.3068 461.892 414.319 -198.821 171.345 618.816 PRESSAVG: 45084000 15.9238 -37.7974 20.8391 -37.7974 -43.4332 -18.6902 20.8391 -18.6902 0.00889854 GPRESSAVG: 45084000 15.0517 -38.4403 22.821 -39.1004 -43.8041 -17.6177 21.1055 -21.2392 -1.02529 TIMING: 45084000 CPU: 35138.6, 0.00895446/step Wall: 35138.6, 0.00895447/step, 12.2278 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45084000 1883.9976 10377.0313 6785.3817 87.9063 -67712.4687 -713.8671 0.0000 0.0000 22031.6778 -27260.3413 311.3408 -49292.0190 -27079.7189 310.1427 582.3233 599.1755 309854.1736 -9.1668 -9.9259 PRESSURE: 45084500 -385.588 9.39949 -1.92535 9.39949 -473.295 -249.856 -1.92535 -249.856 -75.0199 GPRESSURE: 45084500 -288.371 35.4157 66.1108 -79.4166 -303.579 -108.753 6.59045 -270.823 -196.062 PRESSAVG: 45084500 52.2548 11.3346 -24.3081 11.3346 -87.957 -18.8586 -24.3081 -18.8586 -26.1361 GPRESSAVG: 45084500 53.364 12.7633 -24.7134 8.53785 -89.2471 -19.0905 -24.8369 -16.4182 -23.9699 TIMING: 45084500 CPU: 35143.1, 0.00896821/step Wall: 35143.1, 0.00896821/step, 12.2453 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45084500 1878.4165 10237.9287 6829.3456 74.7320 -67623.6368 -689.6625 0.0000 0.0000 21896.2198 -27396.6566 309.4265 -49292.8764 -27220.6093 310.2285 -311.3008 -262.6709 309902.5568 -20.6128 -19.9510 WRITING COORDINATES TO DCD FILE AT STEP 45085000 WRITING COORDINATES TO RESTART FILE AT STEP 45085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45085000 171.271 -142.753 431.882 -142.753 2.48032 85.374 431.882 85.374 -242.489 GPRESSURE: 45085000 139.44 -94.9206 483.405 -81.1724 -137.628 92.471 307.289 124.914 -37.2132 PRESSAVG: 45085000 42.3237 -12.1584 46.4466 -12.1584 -71.1304 -4.68751 46.4466 -4.68751 -15.3408 GPRESSAVG: 45085000 42.1156 -13.2454 47.852 -11.8416 -70.278 -4.41574 46.0601 -6.14259 -15.5067 TIMING: 45085000 CPU: 35147.6, 0.00905946/step Wall: 35147.6, 0.00905946/step, 12.3687 hours remaining, 3756.468750 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: 45085000 1869.8235 10421.3345 6807.7221 82.4569 -67734.9735 -697.4164 0.0000 0.0000 22079.8304 -27171.2224 312.0212 -49251.0528 -26997.9268 310.1553 -22.9126 -11.8006 312126.0818 -14.7159 -14.5563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45085000 LDB: ============= START OF LOAD BALANCING ============== 35152.3 LDB: ============== END OF LOAD BALANCING =============== 35152.3 LDB: =============== DONE WITH MIGRATION ================ 35152.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35152.6 LDB: Largest compute 280 load 0.044890 is 15.0% of average load 0.300100 LDB: Average compute 0.011333 is 3.8% of average load 0.300100 LDB: TIME 35152.6 LOAD: AVG 0.3001 MAX 0.323068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35152.6 LOAD: AVG 0.3001 MAX 0.323068 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35152.7 LOAD: AVG 0.3001 MAX 0.318067 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35152.7 LDB: =============== DONE WITH MIGRATION ================ 35152.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45085500 -13.9374 -406.04 68.4884 -406.04 178.397 174.244 68.4884 174.244 -236.178 GPRESSURE: 45085500 -40.0884 -327.441 188.736 -189.875 216.683 4.12003 42.556 133.415 -178.857 PRESSAVG: 45085500 2.7329 0.88271 -29.0372 0.88271 -37.1878 -6.90522 -29.0372 -6.90522 -15.5215 GPRESSAVG: 45085500 1.80762 3.14472 -29.2433 3.40801 -36.9521 -5.70622 -26.5908 -7.71359 -14.8995 TIMING: 45085500 CPU: 35152.1, 0.00901169/step Wall: 35152.1, 0.00901169/step, 12.3022 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45085500 1904.1657 10249.0428 6881.3807 85.7941 -67710.6731 -626.5853 0.0000 0.0000 21936.5435 -27280.3316 309.9964 -49216.8751 -27106.6661 310.7247 -23.9063 -0.7542 311121.0087 -16.6588 -16.6813 PRESSURE: 45086000 589.956 136.766 -32.5944 136.766 -674.484 -64.1951 -32.5944 -64.1951 489.386 GPRESSURE: 45086000 730.819 154.399 -133.794 -129.732 -616.04 -173.879 277.188 -57.5402 357.528 PRESSAVG: 45086000 -15.0493 -37.7372 -60.3568 -37.7372 28.1795 41.2404 -60.3568 41.2404 4.12595 GPRESSAVG: 45086000 -14.0738 -37.6934 -62.9211 -37.9276 29.1934 41.1689 -59.3897 45.1437 2.79588 TIMING: 45086000 CPU: 35156.6, 0.00895345/step Wall: 35156.6, 0.00895345/step, 12.2215 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45086000 1873.0463 10220.5100 6834.6807 81.7831 -68005.1711 -341.4161 0.0000 0.0000 21995.4040 -27341.1631 310.8282 -49336.5671 -27163.4090 310.3428 134.9528 157.4356 311277.7120 5.7520 5.9718 PRESSURE: 45086500 703.586 -49.1262 65.7238 -49.1262 509.889 486.264 65.7238 486.264 92.4226 GPRESSURE: 45086500 702.153 -89.904 142.012 187.33 482.253 427.451 -65.7564 467.028 156.795 PRESSAVG: 45086500 34.6729 -32.8329 -17.6753 -32.8329 -13.834 51.7312 -17.6753 51.7312 2.96091 GPRESSAVG: 45086500 33.3678 -33.9214 -17.3651 -32.4148 -14.5998 51.9799 -17.7726 50.9863 1.67764 TIMING: 45086500 CPU: 35161.1, 0.0089102/step Wall: 35161.1, 0.0089102/step, 12.1612 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45086500 1864.1945 10401.9412 6808.8562 76.8298 -67963.9271 -301.1721 0.0000 0.0000 22007.4616 -27105.8160 310.9986 -49113.2776 -26942.4890 309.5651 435.2992 447.0672 311450.1966 7.9333 6.8152 LDB: ============= START OF LOAD BALANCING ============== 35166.6 LDB: ============== END OF LOAD BALANCING =============== 35166.6 LDB: =============== DONE WITH MIGRATION ================ 35166.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35167 LDB: Largest compute 280 load 0.040097 is 13.3% of average load 0.302057 LDB: Average compute 0.011399 is 3.8% of average load 0.302057 LDB: TIME 35167 LOAD: AVG 0.302057 MAX 0.325867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35167 LOAD: AVG 0.302057 MAX 0.325867 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35167 LOAD: AVG 0.302057 MAX 0.31918 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35167 LDB: =============== DONE WITH MIGRATION ================ 35167 Info: useSync: 1 useProxySync: 0 PRESSURE: 45087000 -614.877 290.333 21.6404 290.333 -311.484 -60.9375 21.6404 -60.9375 196.736 GPRESSURE: 45087000 -548.846 310.044 74.132 311.879 -339.164 64.0621 -95.2438 -86.5657 190.664 PRESSAVG: 45087000 -6.94371 8.24311 37.4197 8.24311 10.3356 10.6173 37.4197 10.6173 54.0833 GPRESSAVG: 45087000 -7.6524 8.91883 37.0789 5.88757 11.1456 12.2837 37.332 10.2958 55.3307 TIMING: 45087000 CPU: 35165.6, 0.00895997/step Wall: 35165.6, 0.00895997/step, 12.2279 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45087000 1851.0198 10284.6048 6886.1024 76.3984 -67507.9718 -708.7515 0.0000 0.0000 21982.3390 -27136.2589 310.6435 -49118.5979 -26959.8819 310.9326 -243.2084 -232.4486 311225.8501 19.1584 19.6080 PRESSURE: 45087500 104.462 -143.356 -79.7862 -143.356 19.6963 535.944 -79.7862 535.944 293.096 GPRESSURE: 45087500 185.753 -35.7727 -193.117 -377.364 10.6743 475.365 -73.3048 485.649 233.976 PRESSAVG: 45087500 -36.014 -30.1288 17.3927 -30.1288 -8.51311 42.575 17.3927 42.575 34.9105 GPRESSAVG: 45087500 -35.2191 -30.8478 19.4433 -30.1565 -9.23275 42.9203 16.8218 43.329 35.4108 TIMING: 45087500 CPU: 35170, 0.00891609/step Wall: 35170, 0.00891609/step, 12.1667 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45087500 1872.3699 10424.7211 6804.4797 78.8735 -67682.6528 -633.5367 0.0000 0.0000 22033.9840 -27101.7613 311.3734 -49135.7453 -26927.6362 311.4860 139.0847 143.4677 309688.7190 -3.2055 -3.0137 PRESSURE: 45088000 188.459 154.627 24.3111 154.627 178.441 237.808 24.3111 237.808 -64.0884 GPRESSURE: 45088000 223.873 275.234 -0.124079 47.2113 146.602 398.326 174.902 247.409 -25.4037 PRESSAVG: 45088000 38.7222 -14.5704 30.0268 -14.5704 -37.5941 42.5602 30.0268 42.5602 35.2966 GPRESSAVG: 45088000 38.886 -15.7867 27.0104 -10.8485 -37.3928 44.7367 31.6172 42.0573 34.8893 TIMING: 45088000 CPU: 35174.5, 0.00902546/step Wall: 35174.5, 0.00902546/step, 12.3147 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45088000 1852.2355 10298.2866 6896.4184 98.6778 -67712.7224 -655.1864 0.0000 0.0000 22103.7242 -27118.5663 312.3589 -49222.2905 -26946.7509 311.2434 100.9370 115.0238 309067.8900 12.1416 12.1275 PRESSURE: 45088500 -107.887 -157.209 -251.222 -157.209 -359.939 340.231 -251.222 340.231 10.439 GPRESSURE: 45088500 8.75902 -305.111 -259.199 -70.6719 -330.646 286.039 -176.408 344.861 -80.9094 PRESSAVG: 45088500 -15.8069 -2.7908 17.8643 -2.7908 -27.7129 33.1165 17.8643 33.1165 1.19583 GPRESSAVG: 45088500 -16.0384 -4.68456 18.5688 -4.07656 -28.8638 33.9247 17.1976 33.4491 0.897251 TIMING: 45088500 CPU: 35179, 0.00897165/step Wall: 35179, 0.00897165/step, 12.2401 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45088500 1888.3650 10175.3642 6830.1498 79.4143 -67599.8130 -788.0807 0.0000 0.0000 22090.0887 -27324.5116 312.1662 -49414.6003 -27139.6667 311.0782 -152.4624 -134.2655 310617.4622 -14.1080 -14.6683 LDB: ============= START OF LOAD BALANCING ============== 35181 LDB: ============== END OF LOAD BALANCING =============== 35181 LDB: =============== DONE WITH MIGRATION ================ 35181 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35181.3 LDB: Largest compute 280 load 0.038223 is 12.7% of average load 0.301790 LDB: Average compute 0.011395 is 3.8% of average load 0.301790 LDB: TIME 35181.3 LOAD: AVG 0.30179 MAX 0.319392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35181.3 LOAD: AVG 0.30179 MAX 0.319392 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35181.3 LOAD: AVG 0.30179 MAX 0.319392 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35181.3 LDB: =============== DONE WITH MIGRATION ================ 35181.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45089000 222.776 -190.576 -123.917 -190.576 190.117 -197.212 -123.917 -197.212 196.36 GPRESSURE: 45089000 80.2536 -200.358 -144.889 -213.983 355.718 -187.204 -238.622 -218.931 200.24 PRESSAVG: 45089000 29.5027 -47.8769 -3.46178 -47.8769 -7.43642 62.4006 -3.46178 62.4006 13.2329 GPRESSAVG: 45089000 29.9002 -44.6206 -4.14604 -48.1748 -6.17926 63.6676 -4.47205 62.6859 14.6801 TIMING: 45089000 CPU: 35183.6, 0.00908248/step Wall: 35183.6, 0.00908248/step, 12.39 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45089000 1867.9006 10333.0737 6864.7716 101.9620 -67839.0224 -532.5954 0.0000 0.0000 22075.0084 -27128.9014 311.9531 -49203.9099 -26953.3928 310.7729 203.0845 212.0705 310483.0894 11.7664 12.8004 PRESSURE: 45089500 349.583 126.647 -189.334 126.647 -0.122301 296.631 -189.334 296.631 358.675 GPRESSURE: 45089500 289.952 96.9862 -352.205 -34.528 62.5127 300.101 -229.041 312.618 464.615 PRESSAVG: 45089500 -21.9242 -45.6096 -43.0552 -45.6096 73.4469 25.7542 -43.0552 25.7542 -26.2055 GPRESSAVG: 45089500 -22.0866 -46.4796 -40.271 -45.0676 74.3371 27.1694 -45.4206 25.1486 -25.3481 TIMING: 45089500 CPU: 35188.1, 0.00900544/step Wall: 35188.1, 0.00900544/step, 12.2837 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45089500 1831.3431 10469.3060 6857.2824 86.1018 -67872.8098 -514.3183 0.0000 0.0000 21771.7326 -27371.3621 307.6673 -49143.0947 -27200.1972 309.5252 236.0450 272.3598 311238.4971 8.4391 8.9675 WRITING COORDINATES TO DCD FILE AT STEP 45090000 WRITING COORDINATES TO RESTART FILE AT STEP 45090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45090000 -108.59 -138.153 -136.357 -138.153 -307.745 -217.388 -136.357 -217.388 -103.45 GPRESSURE: 45090000 1.70347 -65.5056 -189.227 -119.679 -428.581 -139.781 -103.775 -187.393 -81.2168 PRESSAVG: 45090000 32.28 -52.0219 9.73093 -52.0219 -80.4212 39.0242 9.73093 39.0242 8.20353 GPRESSAVG: 45090000 33.9166 -52.1539 12.0606 -52.648 -81.0098 39.9717 11.305 36.8167 7.26142 TIMING: 45090000 CPU: 35192.6, 0.00904913/step Wall: 35192.6, 0.00904913/step, 12.342 hours remaining, 3756.468750 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: 45090000 1894.6342 10393.7830 6847.5995 72.9030 -67686.1103 -675.3110 0.0000 0.0000 21931.7704 -27220.7312 309.9289 -49152.5016 -27048.1027 310.3902 -173.2619 -169.3649 311551.7579 -13.3126 -13.2773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45090000 LDB: ============= START OF LOAD BALANCING ============== 35195.4 LDB: ============== END OF LOAD BALANCING =============== 35195.4 LDB: =============== DONE WITH MIGRATION ================ 35195.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35195.8 LDB: Largest compute 280 load 0.040330 is 13.4% of average load 0.301490 LDB: Average compute 0.011355 is 3.8% of average load 0.301490 LDB: TIME 35195.8 LOAD: AVG 0.30149 MAX 0.329133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35195.8 LOAD: AVG 0.30149 MAX 0.329133 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35195.8 LOAD: AVG 0.30149 MAX 0.319516 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35195.8 LDB: =============== DONE WITH MIGRATION ================ 35195.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45090500 462.867 -107.344 -251.34 -107.344 402.358 65.6005 -251.34 65.6005 -85.1014 GPRESSURE: 45090500 427.526 -98.1947 -87.7718 -89.3498 366.834 273.014 -359.719 227.494 116.302 PRESSAVG: 45090500 -18.2579 41.4073 34.5838 41.4073 11.4841 -16.9035 34.5838 -16.9035 15.1339 GPRESSAVG: 45090500 -18.1698 39.9 31.9801 41.8932 11.4263 -16.7505 33.7898 -18.0938 15.7769 TIMING: 45090500 CPU: 35197.1, 0.00900762/step Wall: 35197.1, 0.00900762/step, 12.2841 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45090500 1785.3519 10220.7671 6860.3857 89.5928 -67718.9288 -550.7685 0.0000 0.0000 21986.8456 -27326.7543 310.7072 -49313.5998 -27158.9620 309.6645 260.0412 303.5540 311150.7540 2.7867 3.0112 PRESSURE: 45091000 -13.5265 428.12 17.4703 428.12 76.7068 -48.5273 17.4703 -48.5273 -39.0234 GPRESSURE: 45091000 245.543 350.264 64.7956 307.495 -45.6217 -14.7843 24.8043 151.438 -182.385 PRESSAVG: 45091000 -37.6681 8.02999 -7.76234 8.02999 26.2745 4.89361 -7.76234 4.89361 -11.5485 GPRESSAVG: 45091000 -37.4161 8.47316 -8.79782 6.67705 27.911 5.19659 -7.36274 6.30445 -11.8224 TIMING: 45091000 CPU: 35201.5, 0.00892833/step Wall: 35201.5, 0.00892833/step, 12.1748 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45091000 1881.3153 10296.0926 6878.0289 97.9082 -67701.8156 -630.7803 0.0000 0.0000 21844.2651 -27334.9858 308.6923 -49179.2508 -27163.0038 308.7435 8.0523 5.8453 311184.9910 -7.6474 -7.1092 PRESSURE: 45091500 293.869 31.0765 4.30594 31.0765 75.7389 59.7139 4.30594 59.7139 424.441 GPRESSURE: 45091500 277.686 -41.5471 122.611 -46.9974 -10.5004 -93.7147 -93.4054 16.4528 521.474 PRESSAVG: 45091500 29.8539 19.9083 45.105 19.9083 12.1837 -27.8322 45.105 -27.8322 -4.28747 GPRESSAVG: 45091500 29.005 19.406 45.2142 21.3933 12.074 -29.2205 44.1404 -27.9944 -4.22119 TIMING: 45091500 CPU: 35206, 0.00893155/step Wall: 35206, 0.00893155/step, 12.1779 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45091500 1816.4047 10324.3586 6837.8104 86.1973 -67620.9063 -599.6038 0.0000 0.0000 21857.7947 -27297.9444 308.8835 -49155.7391 -27128.5849 308.7711 264.6829 262.8866 311783.7235 12.5834 12.2859 LDB: ============= START OF LOAD BALANCING ============== 35209.7 LDB: ============== END OF LOAD BALANCING =============== 35209.7 LDB: =============== DONE WITH MIGRATION ================ 35209.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35210.1 LDB: Largest compute 280 load 0.038653 is 12.9% of average load 0.300127 LDB: Average compute 0.011323 is 3.8% of average load 0.300127 LDB: TIME 35210.1 LOAD: AVG 0.300127 MAX 0.321539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35210.1 LOAD: AVG 0.300127 MAX 0.321539 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35210.1 LOAD: AVG 0.300127 MAX 0.318007 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35210.1 LDB: =============== DONE WITH MIGRATION ================ 35210.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45092000 -459.256 31.1814 306.588 31.1814 395.665 507.015 306.588 507.015 -651.94 GPRESSURE: 45092000 -407.122 -143.103 374.866 -108.446 322.129 360.005 294.031 442.203 -556.868 PRESSAVG: 45092000 -18.5152 -39.9267 -9.40206 -39.9267 53.0737 -36.2445 -9.40206 -36.2445 37.9532 GPRESSAVG: 45092000 -18.1991 -41.8579 -11.6057 -38.78 53.3649 -35.901 -8.59002 -36.9441 37.6948 TIMING: 45092000 CPU: 35210.5, 0.00897927/step Wall: 35210.5, 0.00897927/step, 12.2417 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45092000 1949.6321 10354.6345 6823.6952 82.5733 -67616.6589 -802.7506 0.0000 0.0000 21894.9816 -27313.8927 309.4090 -49208.8743 -27133.9475 310.9883 -238.5101 -213.9536 311995.9783 24.1706 24.2868 PRESSURE: 45092500 -777.883 -30.4732 -370.687 -30.4732 -274.756 -274.846 -370.687 -274.846 -158.126 GPRESSURE: 45092500 -728.183 -4.41508 -250.155 -82.1136 -373.716 -156.605 -355.921 -69.3234 -63.8364 PRESSAVG: 45092500 -103.295 -41.648 -0.765595 -41.648 67.85 -4.53959 -0.765595 -4.53959 -14.4247 GPRESSAVG: 45092500 -102.923 -42.9033 -0.554915 -43.286 67.4124 -6.18513 -0.859809 -6.1426 -15.6605 TIMING: 45092500 CPU: 35215, 0.00894363/step Wall: 35215, 0.00894363/step, 12.1919 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45092500 1830.0269 10435.9847 6829.5099 94.7883 -67376.0558 -811.4877 0.0000 0.0000 21907.1777 -27090.0560 309.5814 -48997.2338 -26918.0736 311.5777 -403.5884 -388.5785 312037.7497 -16.6232 -17.0571 PRESSURE: 45093000 242.605 171.259 -636.138 171.259 141.485 -53.2171 -636.138 -53.2171 364.924 GPRESSURE: 45093000 307.672 234.683 -607.662 214.349 87.0099 156.32 -359.962 44.412 399.223 PRESSAVG: 45093000 -42.8456 -92.7084 -21.1121 -92.7084 33.6588 -36.6133 -21.1121 -36.6133 -3.47754 GPRESSAVG: 45093000 -43.1934 -92.5771 -19.272 -91.8247 34.6431 -37.3361 -23.2095 -36.1403 -4.76056 TIMING: 45093000 CPU: 35219.4, 0.00893845/step Wall: 35219.4, 0.00893845/step, 12.1836 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45093000 1873.9699 10554.3639 6893.7165 85.5449 -67320.6782 -725.6803 0.0000 0.0000 21938.4934 -26700.2698 310.0239 -48638.7633 -26537.0639 312.0293 249.6713 264.6350 311934.3722 -4.2214 -4.4369 LDB: ============= START OF LOAD BALANCING ============== 35224.1 LDB: ============== END OF LOAD BALANCING =============== 35224.1 LDB: =============== DONE WITH MIGRATION ================ 35224.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35224.5 LDB: Largest compute 280 load 0.038747 is 12.8% of average load 0.302234 LDB: Average compute 0.011377 is 3.8% of average load 0.302234 LDB: TIME 35224.5 LOAD: AVG 0.302234 MAX 0.339551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35224.5 LOAD: AVG 0.302234 MAX 0.339551 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35224.5 LOAD: AVG 0.302234 MAX 0.31997 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35224.5 LDB: =============== DONE WITH MIGRATION ================ 35224.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45093500 61.8194 117.075 -178.617 117.075 405.168 -32.7778 -178.617 -32.7778 656.003 GPRESSURE: 45093500 177.568 101.07 -153.588 100.704 315.551 -64.3417 -214.595 73.4185 660.715 PRESSAVG: 45093500 6.53654 19.738 -19.915 19.738 7.48109 -6.32727 -19.915 -6.32727 7.44523 GPRESSAVG: 45093500 5.76704 18.182 -20.8371 18.6571 6.73102 -5.34697 -20.673 -7.24251 6.86439 TIMING: 45093500 CPU: 35224, 0.0090327/step Wall: 35224, 0.0090327/step, 12.3108 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45093500 1878.8309 10504.7077 6869.2798 83.6167 -67776.8495 -597.9776 0.0000 0.0000 22008.4291 -27029.9629 311.0122 -49038.3920 -26858.0035 313.2257 374.3301 384.6113 310961.3418 7.1543 6.4542 PRESSURE: 45094000 -281.172 -82.3035 463.589 -82.3035 -605.813 -372.613 463.589 -372.613 -369.055 GPRESSURE: 45094000 -230.797 -2.4008 359.309 -82.4083 -578.647 -454.961 407.175 -323.585 -435.609 PRESSAVG: 45094000 45.5196 -8.24741 34.5266 -8.24741 -21.1937 -64.0538 34.5266 -64.0538 -3.91316 GPRESSAVG: 45094000 45.3051 -7.01868 34.3407 -7.96925 -22.7419 -65.2464 35.6707 -64.4731 -2.97861 TIMING: 45094000 CPU: 35228.4, 0.00887397/step Wall: 35228.4, 0.00887397/step, 12.0932 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45094000 1881.2370 10338.1211 6782.8727 76.2473 -67930.9018 -483.5971 0.0000 0.0000 21964.0111 -27372.0097 310.3845 -49336.0208 -27200.1656 310.9950 -418.6797 -415.0176 311075.4629 6.8042 6.5282 PRESSURE: 45094500 -577.131 68.679 -274.41 68.679 382.361 -69.6918 -274.41 -69.6918 -443.732 GPRESSURE: 45094500 -518.286 -21.9972 -178.422 -106.697 339.992 -116.557 -384.097 9.60535 -421.255 PRESSAVG: 45094500 27.633 13.2749 49.564 13.2749 -0.694331 -19.6681 49.564 -19.6681 -24.1152 GPRESSAVG: 45094500 27.9084 12.7613 50.24 15.6276 -0.729412 -21.8317 51.2629 -17.6781 -22.0231 TIMING: 45094500 CPU: 35232.9, 0.00895419/step Wall: 35232.9, 0.00895419/step, 12.2013 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45094500 1828.7080 10414.9261 6844.7075 82.2359 -67618.0417 -744.1142 0.0000 0.0000 21834.0961 -27357.4823 308.5486 -49191.5784 -27180.9173 310.0517 -212.8342 -199.8498 311095.8824 0.9411 1.7186 LDB: ============= START OF LOAD BALANCING ============== 35238.4 LDB: ============== END OF LOAD BALANCING =============== 35238.4 LDB: =============== DONE WITH MIGRATION ================ 35238.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35238.7 LDB: Largest compute 2549 load 0.038807 is 12.9% of average load 0.301143 LDB: Average compute 0.011349 is 3.8% of average load 0.301143 LDB: TIME 35238.7 LOAD: AVG 0.301143 MAX 0.323807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35238.7 LOAD: AVG 0.301143 MAX 0.323807 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35238.7 LOAD: AVG 0.301143 MAX 0.319146 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35238.7 LDB: =============== DONE WITH MIGRATION ================ 35238.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45095000 WRITING COORDINATES TO RESTART FILE AT STEP 45095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45095000 265.859 -181.308 123.286 -181.308 -48.1789 250.991 123.286 250.991 678.598 GPRESSURE: 45095000 175.389 -108.598 158.42 -81.4931 29.1986 380.332 181.525 16.6808 805.561 PRESSAVG: 45095000 -83.6939 -11.0174 13.7385 -11.0174 34.8914 3.45618 13.7385 3.45618 -0.802967 GPRESSAVG: 45095000 -83.274 -11.5424 13.055 -10.6496 36.0794 5.33816 14.0981 3.41017 -1.72239 TIMING: 45095000 CPU: 35237.3, 0.00894553/step Wall: 35237.3, 0.00894553/step, 12.1883 hours remaining, 3756.468750 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: 45095000 1838.6161 10222.5692 6835.8690 95.7114 -67912.0333 -438.4919 0.0000 0.0000 21899.4225 -27458.3370 309.4718 -49357.7595 -27288.4249 309.0331 298.7595 336.7163 311582.3176 -16.5351 -16.3057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45095000 PRESSURE: 45095500 -77.7463 250.589 194.646 250.589 -28.3959 -328.895 194.646 -328.895 -335.027 GPRESSURE: 45095500 -253.323 200.726 94.5132 355.538 240.432 -117.778 180.952 -409.462 -321.98 PRESSAVG: 45095500 -69.28 63.7827 -23.0062 63.7827 32.5503 -18.5466 -23.0062 -18.5466 -24.4148 GPRESSAVG: 45095500 -69.4539 64.9993 -21.2889 61.7609 33.6455 -18.1119 -23.9235 -19.3456 -25.8368 TIMING: 45095500 CPU: 35241.8, 0.00892029/step Wall: 35241.8, 0.00892028/step, 12.1526 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45095500 1872.6762 10411.3597 6796.6050 74.9923 -68049.7756 -474.5916 0.0000 0.0000 21879.4622 -27489.2718 309.1897 -49368.7340 -27311.1820 309.1285 -147.0563 -111.6235 310561.0392 -20.3815 -20.5484 PRESSURE: 45096000 522.561 -86.2707 128.553 -86.2707 329.283 -277.436 128.553 -277.436 355.806 GPRESSURE: 45096000 709.641 -14.6964 126.79 -80.0938 290.924 -127.405 76.8841 -38.806 266.397 PRESSAVG: 45096000 -0.597277 41.4023 -16.2307 41.4023 28.7125 -12.1075 -16.2307 -12.1075 -9.93187 GPRESSAVG: 45096000 -2.86897 41.6855 -17.0281 41.1216 29.0867 -12.9932 -16.693 -12.4445 -9.80588 TIMING: 45096000 CPU: 35246.3, 0.00889694/step Wall: 35246.3, 0.00889694/step, 12.1196 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45096000 1857.5462 10496.2989 6900.7254 81.5139 -67786.3378 -606.1631 0.0000 0.0000 21849.5380 -27206.8785 308.7669 -49056.4165 -27036.9648 310.1221 402.5501 422.3208 311537.6610 6.0611 5.4706 PRESSURE: 45096500 630.396 -78.3564 -416.416 -78.3564 91.9989 -508.226 -416.416 -508.226 -180.724 GPRESSURE: 45096500 589.278 -52.3755 -334.984 -23.3974 119.242 -450.626 -357.397 -469.703 -113.533 PRESSAVG: 45096500 -23.0687 16.5906 11.6016 16.5906 -28.1648 -1.09868 11.6016 -1.09868 0.367601 GPRESSAVG: 45096500 -21.9613 16.63 12.5053 14.9633 -28.6199 -0.572739 13.0671 1.69195 -1.012 TIMING: 45096500 CPU: 35250.7, 0.00889555/step Wall: 35250.7, 0.00889555/step, 12.1165 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45096500 1862.9220 10351.6551 6871.2464 68.9618 -67639.9513 -558.7778 0.0000 0.0000 21799.3615 -27244.5824 308.0578 -49043.9439 -27075.7647 311.2257 180.5569 198.3293 311626.1922 -16.9553 -17.1977 LDB: ============= START OF LOAD BALANCING ============== 35252.6 LDB: ============== END OF LOAD BALANCING =============== 35252.6 LDB: =============== DONE WITH MIGRATION ================ 35252.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35253 LDB: Largest compute 280 load 0.041147 is 13.6% of average load 0.301588 LDB: Average compute 0.011333 is 3.8% of average load 0.301588 LDB: TIME 35253 LOAD: AVG 0.301588 MAX 0.325232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35253 LOAD: AVG 0.301588 MAX 0.325232 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35253 LOAD: AVG 0.301588 MAX 0.319542 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35253 LDB: =============== DONE WITH MIGRATION ================ 35253 Info: useSync: 1 useProxySync: 0 PRESSURE: 45097000 166.234 173.861 -200.118 173.861 149.059 -292.926 -200.118 -292.926 -470.793 GPRESSURE: 45097000 122.787 -16.2082 -107.426 214.109 225.718 -154.784 -198.333 -270.363 -509.582 PRESSAVG: 45097000 -75.1845 -15.4289 -57.4902 -15.4289 66.8176 -23.6377 -57.4902 -23.6377 -16.9099 GPRESSAVG: 45097000 -75.1791 -15.0097 -56.4718 -15.1604 68.7801 -23.4736 -57.9478 -22.5664 -15.1765 TIMING: 45097000 CPU: 35255.2, 0.00891877/step Wall: 35255.2, 0.00891877/step, 12.1469 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45097000 1899.1082 10424.0836 6876.0703 98.3913 -67839.1629 -601.1140 0.0000 0.0000 21987.7084 -27154.9151 310.7194 -49142.6235 -26983.7351 311.2668 -51.8333 -53.6924 312258.1896 -8.4256 -7.1918 PRESSURE: 45097500 -298.443 -148.021 18.3949 -148.021 -124.897 -210.456 18.3949 -210.456 -151.873 GPRESSURE: 45097500 -252.004 -204.715 117.775 -213.948 -224.758 -324.658 37.8308 -143.6 -36.5542 PRESSAVG: 45097500 -3.33861 15.5454 -11.173 15.5454 53.9302 -47.7221 -11.173 -47.7221 5.05588 GPRESSAVG: 45097500 -1.66818 11.8311 -10.2084 15.6691 53.4118 -48.1822 -10.9212 -48.8444 5.53499 TIMING: 45097500 CPU: 35259.6, 0.0089329/step Wall: 35259.6, 0.0089329/step, 12.1649 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45097500 1859.1912 10464.5587 6852.2370 78.0167 -67723.6343 -694.3446 0.0000 0.0000 22099.2107 -27064.7647 312.2951 -49163.9754 -26886.2087 311.9381 -191.7380 -171.1054 310614.5373 18.5492 19.0929 PRESSURE: 45098000 12.9858 75.5377 277.812 75.5377 -232.84 155.44 277.812 155.44 -281.538 GPRESSURE: 45098000 48.7601 -73.736 549.013 23.0292 -235.496 370.737 125.13 142.962 -267.838 PRESSAVG: 45098000 -8.37652 38.357 3.37283 38.357 23.679 24.798 3.37283 24.798 17.9813 GPRESSAVG: 45098000 -8.38307 41.5845 4.03697 39.3654 23.0778 24.18 4.89961 23.6668 19.4657 TIMING: 45098000 CPU: 35264.1, 0.00890724/step Wall: 35264.1, 0.00890724/step, 12.1287 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45098000 1888.6620 10402.3939 6859.3691 90.7338 -67898.9837 -626.4746 0.0000 0.0000 21805.9032 -27478.3962 308.1502 -49284.2995 -27308.7836 310.3620 -167.1306 -151.5247 310212.1990 11.0946 11.3868 LDB: ============= START OF LOAD BALANCING ============== 35266.9 LDB: ============== END OF LOAD BALANCING =============== 35266.9 LDB: =============== DONE WITH MIGRATION ================ 35266.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35267.3 LDB: Largest compute 280 load 0.040376 is 13.4% of average load 0.301752 LDB: Average compute 0.011399 is 3.8% of average load 0.301752 LDB: TIME 35267.3 LOAD: AVG 0.301752 MAX 0.324164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35267.3 LOAD: AVG 0.301752 MAX 0.324164 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35267.3 LOAD: AVG 0.301752 MAX 0.319757 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35267.3 LDB: =============== DONE WITH MIGRATION ================ 35267.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45098500 -498.108 337.976 274.566 337.976 -176.696 305.482 274.566 305.482 -243.688 GPRESSURE: 45098500 -463.991 299.345 162.604 262.174 -85.2096 326.285 174.302 233.195 -186.531 PRESSAVG: 45098500 2.02197 17.1681 -8.72995 17.1681 -48.4633 -69.1385 -8.72995 -69.1385 18.1621 GPRESSAVG: 45098500 0.401618 16.4089 -11.4314 17.7209 -47.5756 -66.962 -8.97155 -69.5874 16.6357 TIMING: 45098500 CPU: 35268.6, 0.00897861/step Wall: 35268.6, 0.00897861/step, 12.2246 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45098500 1926.1043 10390.5193 6911.6549 90.5447 -67835.0842 -793.9399 0.0000 0.0000 21993.9148 -27316.2860 310.8071 -49310.2007 -27140.6572 309.6259 -306.1642 -245.2439 310707.0844 -9.4264 -10.1794 PRESSURE: 45099000 126.982 -40.0161 -32.0255 -40.0161 264.884 231.697 -32.0255 231.697 -90.0967 GPRESSURE: 45099000 183.729 53.5698 20.6055 -361.78 269.524 265.158 -61.6774 87.6828 -118.93 PRESSAVG: 45099000 -50.4034 -3.85448 -53.2508 -3.85448 19.3872 14.7396 -53.2508 14.7396 -11.789 GPRESSAVG: 45099000 -48.5869 -4.13928 -53.8161 -4.06056 19.2365 15.2212 -52.6514 14.9988 -11.2319 TIMING: 45099000 CPU: 35273, 0.00894644/step Wall: 35273, 0.00894644/step, 12.1796 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45099000 1864.5991 10448.7726 6894.6734 72.6658 -68049.4288 -617.2268 0.0000 0.0000 22112.2031 -27273.7415 312.4787 -49385.9446 -27109.7918 310.4486 100.5896 111.4411 310839.3964 -14.2684 -13.5274 PRESSURE: 45099500 -299.869 -184.982 -289.8 -184.982 -98.8635 -111.294 -289.8 -111.294 -43.2172 GPRESSURE: 45099500 -357.768 -129.427 -245.155 -315.79 43.4661 -163.86 -258.302 -174.091 -125.655 PRESSAVG: 45099500 -8.38676 41.6249 -16.4851 41.6249 86.1054 -50.7087 -16.4851 -50.7087 -39.6102 GPRESSAVG: 45099500 -7.42477 43.2696 -19.0885 40.6499 88.4195 -50.7401 -14.5274 -49.8185 -40.0068 TIMING: 45099500 CPU: 35277.5, 0.00893517/step Wall: 35277.5, 0.00893517/step, 12.163 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45099500 1916.8559 10537.5148 6843.6910 89.7527 -68098.5494 -571.2588 0.0000 0.0000 22000.7663 -27281.2275 310.9039 -49281.9938 -27121.2380 311.0015 -147.3165 -146.6523 311117.5432 12.7028 13.6627 LDB: ============= START OF LOAD BALANCING ============== 35281.2 LDB: ============== END OF LOAD BALANCING =============== 35281.2 LDB: =============== DONE WITH MIGRATION ================ 35281.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35281.6 LDB: Largest compute 280 load 0.040702 is 13.5% of average load 0.301687 LDB: Average compute 0.011388 is 3.8% of average load 0.301687 LDB: TIME 35281.6 LOAD: AVG 0.301687 MAX 0.328479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35281.6 LOAD: AVG 0.301687 MAX 0.328479 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35281.6 LOAD: AVG 0.301687 MAX 0.318655 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35281.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35281.6 WRITING COORDINATES TO DCD FILE AT STEP 45100000 WRITING COORDINATES TO RESTART FILE AT STEP 45100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45100000 -266.959 -212.927 -43.2775 -212.927 -293.865 412.262 -43.2775 412.262 -716.408 GPRESSURE: 45100000 -80.6255 -147.586 -190.269 -171.194 -451.608 271.529 134.689 405.57 -714.58 PRESSAVG: 45100000 24.5088 24.2996 -18.9758 24.2996 22.1869 -82.6124 -18.9758 -82.6124 -10.7242 GPRESSAVG: 45100000 24.5034 25.516 -17.2893 24.3578 20.3847 -82.9989 -20.6932 -84.7593 -9.09795 TIMING: 45100000 CPU: 35282, 0.00903758/step Wall: 35282, 0.00903758/step, 12.3012 hours remaining, 3756.468750 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: 45100000 1912.8753 10360.3780 6872.2356 87.8477 -67735.6547 -703.7862 0.0000 0.0000 21588.5607 -27617.5436 305.0789 -49206.1043 -27451.0727 309.4485 -425.7442 -415.6044 311119.8723 11.9905 11.9301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45100000 PRESSURE: 45100500 -570.516 197.954 103.441 197.954 212.052 14.2696 103.441 14.2696 -336.035 GPRESSURE: 45100500 -534.096 27.2558 1.3692 -53.421 216.944 -47.0439 -27.8127 -43.7682 -309.602 PRESSAVG: 45100500 4.55134 9.93517 -55.4353 9.93517 1.78801 -8.44651 -55.4353 -8.44651 22.1524 GPRESSAVG: 45100500 3.75349 11.4878 -53.0631 7.24396 3.18319 -11.5472 -54.659 -6.38438 21.1733 TIMING: 45100500 CPU: 35286.6, 0.00905663/step Wall: 35286.6, 0.00905663/step, 12.3258 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45100500 1871.9577 10373.3757 6883.4025 84.6136 -68067.8383 -564.2190 0.0000 0.0000 21992.5770 -27426.1308 310.7882 -49418.7078 -27252.9251 308.7257 -231.4999 -208.9178 311654.4053 9.4972 9.3700 PRESSURE: 45101000 -467.086 256.069 -148.411 256.069 189.539 86.0287 -148.411 86.0287 440.294 GPRESSURE: 45101000 -406.819 212.461 -132.221 357.001 132.084 82.3644 -55.8113 158.136 540.058 PRESSAVG: 45101000 -33.4931 15.0877 -48.6948 15.0877 2.14449 11.8379 -48.6948 11.8379 3.70879 GPRESSAVG: 45101000 -34.432 14.4258 -50.0919 13.8733 3.04588 11.057 -51.5465 10.0228 3.57248 TIMING: 45101000 CPU: 35291, 0.00891426/step Wall: 35291, 0.00891426/step, 12.1308 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45101000 1846.3067 10356.4664 6792.3832 83.4975 -67850.0763 -469.1712 0.0000 0.0000 21810.2370 -27430.3568 308.2115 -49240.5937 -27256.8687 309.4261 54.2488 88.4409 312195.3113 -9.2133 -9.2712 LDB: ============= START OF LOAD BALANCING ============== 35295.6 LDB: ============== END OF LOAD BALANCING =============== 35295.6 LDB: =============== DONE WITH MIGRATION ================ 35295.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35296 LDB: Largest compute 280 load 0.044823 is 14.9% of average load 0.301283 LDB: Average compute 0.011354 is 3.8% of average load 0.301283 LDB: TIME 35296 LOAD: AVG 0.301283 MAX 0.329672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35296 LOAD: AVG 0.301283 MAX 0.329672 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35296 LOAD: AVG 0.301283 MAX 0.319211 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35296 LDB: =============== DONE WITH MIGRATION ================ 35296 Info: useSync: 1 useProxySync: 0 PRESSURE: 45101500 -487.376 17.6408 -183.427 17.6408 -940.442 -165.437 -183.427 -165.437 -564.027 GPRESSURE: 45101500 -526.38 108.697 -166.659 29.484 -840.287 -83.589 -124.65 -273.785 -582.038 PRESSAVG: 45101500 -1.73913 -0.763504 4.21823 -0.763504 5.87869 -71.0324 4.21823 -71.0324 -2.43777 GPRESSAVG: 45101500 -1.62534 -1.66666 2.79631 -1.18071 3.65142 -71.2381 2.53513 -71.0292 -0.911003 TIMING: 45101500 CPU: 35295.5, 0.00892832/step Wall: 35295.5, 0.00892832/step, 12.1487 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45101500 1860.9226 10344.1905 6893.8208 85.1540 -67569.4876 -771.7412 0.0000 0.0000 22011.8064 -27145.3344 311.0600 -49157.1409 -26968.9084 310.2559 -663.9483 -649.5682 311418.4693 0.5673 0.3717 PRESSURE: 45102000 512.186 -33.3008 163.14 -33.3008 4.10288 93.1443 163.14 93.1443 -222.374 GPRESSURE: 45102000 573.354 -90.9057 189.828 194.34 33.1117 30.5159 76.4977 37.2708 -272.419 PRESSAVG: 45102000 12.0109 -57.432 26.4678 -57.432 12.0503 -41.5923 26.4678 -41.5923 9.47059 GPRESSAVG: 45102000 12.4415 -56.9661 26.4563 -55.3154 11.548 -42.8122 26.624 -38.965 10.1876 TIMING: 45102000 CPU: 35299.9, 0.00885434/step Wall: 35299.9, 0.00885434/step, 12.0468 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45102000 1844.5142 10290.0788 6876.2354 69.1401 -67745.4493 -663.7116 0.0000 0.0000 22021.5453 -27307.6472 311.1976 -49329.1925 -27138.9754 310.5122 97.9716 111.3489 311031.7528 11.1773 11.3924 PRESSURE: 45102500 -87.8632 3.39275 119.895 3.39275 -69.4191 22.7977 119.895 22.7977 -549.48 GPRESSURE: 45102500 -84.8905 51.5616 63.9101 242.858 -128.721 76.6858 195.957 -48.6716 -354.345 PRESSAVG: 45102500 -11.934 -18.6693 -27.7785 -18.6693 20.2513 53.4571 -27.7785 53.4571 53.9629 GPRESSAVG: 45102500 -13.3496 -18.0305 -27.0244 -20.3719 20.9991 55.0158 -28.4236 50.2293 56.9926 TIMING: 45102500 CPU: 35304.3, 0.00888458/step Wall: 35304.3, 0.00888458/step, 12.0867 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45102500 1911.2056 10392.7218 6843.0192 91.6335 -67742.2957 -696.1649 0.0000 0.0000 21952.4098 -27247.4707 310.2206 -49199.8806 -27072.4793 310.1649 -235.5875 -189.3190 311286.9603 20.7601 21.5474 LDB: ============= START OF LOAD BALANCING ============== 35309.9 LDB: ============== END OF LOAD BALANCING =============== 35309.9 LDB: =============== DONE WITH MIGRATION ================ 35309.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35310.3 LDB: Largest compute 280 load 0.038201 is 12.7% of average load 0.300346 LDB: Average compute 0.011326 is 3.8% of average load 0.300346 LDB: TIME 35310.3 LOAD: AVG 0.300346 MAX 0.323406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35310.3 LOAD: AVG 0.300346 MAX 0.323406 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35310.3 LOAD: AVG 0.300346 MAX 0.318294 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35310.3 LDB: =============== DONE WITH MIGRATION ================ 35310.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45103000 265.577 -185.495 -281.885 -185.495 -118.446 32.675 -281.885 32.675 9.85208 GPRESSURE: 45103000 234.929 -249.119 -255.558 -200.059 14.2126 -5.18067 -295.586 -121.414 -34.3014 PRESSAVG: 45103000 4.44277 -34.6621 -37.725 -34.6621 27.8969 -1.58803 -37.725 -1.58803 -0.832409 GPRESSAVG: 45103000 4.04206 -35.3629 -36.3504 -34.643 29.3509 -1.02464 -37.0927 -0.194598 -1.24175 TIMING: 45103000 CPU: 35308.9, 0.0090523/step Wall: 35308.9, 0.0090523/step, 12.3136 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45103000 1903.5829 10359.2755 6888.4313 94.8936 -67783.8840 -542.5522 0.0000 0.0000 21892.4627 -27187.7903 309.3734 -49080.2530 -27014.1185 310.1276 52.3278 71.6134 312092.1086 10.5024 10.7171 PRESSURE: 45103500 -75.8229 230.607 177.636 230.607 29.1047 98.9412 177.636 98.9412 16.8967 GPRESSURE: 45103500 -32.1904 126.627 67.9653 224.204 109.379 94.074 290.168 61.4999 -56.8189 PRESSAVG: 45103500 47.1021 -48.4525 72.6965 -48.4525 -69.5324 -14.7996 72.6965 -14.7996 13.0598 GPRESSAVG: 45103500 47.024 -48.6989 72.3724 -48.8402 -70.5098 -15.7248 72.4975 -14.9283 13.1107 TIMING: 45103500 CPU: 35313.3, 0.00890988/step Wall: 35313.3, 0.00890988/step, 12.1187 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45103500 1805.7535 10213.7584 6888.5431 97.4645 -67658.0628 -640.7094 0.0000 0.0000 22000.0350 -27293.2177 310.8936 -49293.2527 -27122.5000 310.4002 -9.9405 6.7900 311577.1306 -3.1235 -3.4584 PRESSURE: 45104000 226.847 62.8996 -93.4536 62.8996 490.51 -92.5245 -93.4536 -92.5245 -445.698 GPRESSURE: 45104000 195.608 -123.706 -57.8001 -34.9444 524.692 3.657 -140.412 -39.9044 -439.252 PRESSAVG: 45104000 -51.9338 -56.6461 30.1197 -56.6461 27.9714 -13.7025 30.1197 -13.7025 -27.4869 GPRESSAVG: 45104000 -48.8269 -58.1148 28.1342 -55.7253 27.0349 -14.9183 29.7304 -13.9205 -26.371 TIMING: 45104000 CPU: 35317.8, 0.00894989/step Wall: 35317.8, 0.00894989/step, 12.1719 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45104000 1885.6414 10378.4443 6900.2123 83.1528 -67525.8331 -746.4106 0.0000 0.0000 21833.7973 -27190.9955 308.5444 -49024.7928 -27016.7539 310.2219 90.5531 93.6828 311316.7258 -17.1498 -16.0543 PRESSURE: 45104500 -190.72 -61.1638 291.903 -61.1638 -124.154 -333.937 291.903 -333.937 672.608 GPRESSURE: 45104500 -246.616 65.7352 470.823 68.3756 2.67928 -292.594 173.273 -279.121 658.781 PRESSAVG: 45104500 -8.85997 -26.8519 13.213 -26.8519 33.3481 -3.10136 13.213 -3.10136 -31.4376 GPRESSAVG: 45104500 -9.45435 -26.0844 12.5741 -24.3462 30.7917 -1.80592 14.6719 -2.71373 -32.1627 TIMING: 45104500 CPU: 35322.3, 0.00892173/step Wall: 35322.3, 0.00892173/step, 12.1323 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45104500 1831.9402 10266.9351 6869.5459 82.0083 -67931.5250 -426.6034 0.0000 0.0000 22101.5034 -27206.1955 312.3275 -49307.6989 -27032.5126 310.5980 119.2450 138.2816 311806.2571 -2.3165 -3.6084 LDB: ============= START OF LOAD BALANCING ============== 35324.2 LDB: ============== END OF LOAD BALANCING =============== 35324.2 LDB: =============== DONE WITH MIGRATION ================ 35324.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35324.6 LDB: Largest compute 280 load 0.037667 is 12.5% of average load 0.301278 LDB: Average compute 0.011345 is 3.8% of average load 0.301278 LDB: TIME 35324.6 LOAD: AVG 0.301278 MAX 0.319732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35324.6 LOAD: AVG 0.301278 MAX 0.319732 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35324.6 LOAD: AVG 0.301278 MAX 0.319111 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35324.6 LDB: =============== DONE WITH MIGRATION ================ 35324.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45105000 WRITING COORDINATES TO RESTART FILE AT STEP 45105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45105000 581.538 198.368 191.658 198.368 -199.571 -273.6 191.658 -273.6 -240.222 GPRESSURE: 45105000 483.695 349.123 114.908 61.7797 -49.8678 -235.948 36.8182 -89.3216 -214.097 PRESSAVG: 45105000 -26.6244 -52.9425 -12.6684 -52.9425 -36.9188 -12.35 -12.6684 -12.35 -59.03 GPRESSAVG: 45105000 -27.2506 -52.3898 -12.6034 -53.0771 -35.7152 -13.8888 -12.4131 -13.0231 -61.2199 TIMING: 45105000 CPU: 35326.9, 0.00925105/step Wall: 35326.9, 0.00925105/step, 12.5789 hours remaining, 3756.468750 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: 45105000 1894.5613 10396.3700 6863.1922 74.7686 -67853.3763 -540.5058 0.0000 0.0000 21930.9578 -27234.0322 309.9174 -49164.9900 -27059.0762 311.0562 47.2483 73.2432 311668.8978 -40.8577 -41.3952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45105000 PRESSURE: 45105500 -462.949 318.68 292.741 318.68 248.503 -54.0533 292.741 -54.0533 -137.781 GPRESSURE: 45105500 -345.927 218.116 215.276 208.507 197.552 -56.2562 177.537 -52.007 -158.759 PRESSAVG: 45105500 13.4511 -0.0796233 -2.85842 -0.0796233 -41.0314 -37.9613 -2.85842 -37.9613 13.7464 GPRESSAVG: 45105500 12.9351 2.75814 -3.69789 -0.127806 -41.1295 -38.6789 -3.9633 -38.231 13.9192 TIMING: 45105500 CPU: 35331.3, 0.00879974/step Wall: 35331.3, 0.00879974/step, 11.964 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45105500 1887.3109 10355.3973 6887.3923 89.9673 -67581.7832 -729.0850 0.0000 0.0000 22007.7568 -27083.0436 311.0027 -49090.8004 -26909.3037 310.0475 -117.4088 -102.3780 310090.6984 -4.6113 -4.7584 PRESSURE: 45106000 -533.996 -246.269 178.657 -246.269 602.515 -64.5242 178.657 -64.5242 -418.013 GPRESSURE: 45106000 -400.747 -114.949 177.13 -253.851 457.656 3.53647 113.679 -60.6298 -306.075 PRESSAVG: 45106000 21.8544 -64.0863 111.795 -64.0863 4.38971 36.111 111.795 36.111 -31.1032 GPRESSAVG: 45106000 21.0761 -66.0397 112.167 -65.5211 8.05249 35.5404 112.036 36.0143 -30.2613 TIMING: 45106000 CPU: 35335.7, 0.00888561/step Wall: 35335.7, 0.00888561/step, 12.0795 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45106000 1877.6206 10208.5694 6875.7406 78.7699 -67518.9983 -765.1860 0.0000 0.0000 22022.5455 -27220.9384 311.2117 -49243.4839 -27041.2775 311.3771 -116.4977 -83.0552 311239.2483 -1.6197 -0.3776 LDB: ============= START OF LOAD BALANCING ============== 35338.6 LDB: ============== END OF LOAD BALANCING =============== 35338.6 LDB: =============== DONE WITH MIGRATION ================ 35338.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35338.9 LDB: Largest compute 121 load 0.039608 is 13.1% of average load 0.301466 LDB: Average compute 0.011381 is 3.8% of average load 0.301466 LDB: TIME 35338.9 LOAD: AVG 0.301466 MAX 0.328636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35338.9 LOAD: AVG 0.301466 MAX 0.328636 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35338.9 LOAD: AVG 0.301466 MAX 0.318189 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35339 LDB: =============== DONE WITH MIGRATION ================ 35339 Info: useSync: 1 useProxySync: 0 PRESSURE: 45106500 58.1168 -105.51 337.2 -105.51 -201.471 -115.857 337.2 -115.857 -135.112 GPRESSURE: 45106500 241.571 -217.274 284.827 -13.9671 -215.015 -263.095 452.654 -92.596 -162.361 PRESSAVG: 45106500 -38.7678 -51.5606 49.3772 -51.5606 45.0624 4.69337 49.3772 4.69337 6.02589 GPRESSAVG: 45106500 -37.1964 -51.3764 50.6497 -53.1241 46.3933 5.20225 50.255 2.76763 3.69744 TIMING: 45106500 CPU: 35340.2, 0.00895337/step Wall: 35340.2, 0.00895336/step, 12.1704 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45106500 1828.5830 10410.5529 6871.9806 80.4722 -67782.9941 -682.8981 0.0000 0.0000 22024.5545 -27249.7489 311.2401 -49274.3034 -27074.8556 310.8229 -92.8220 -45.2682 311445.3566 4.1068 4.2981 PRESSURE: 45107000 91.654 255.095 -138.864 255.095 18.4859 -383.037 -138.864 -383.037 260.051 GPRESSURE: 45107000 176.437 183.557 -26.0677 -15.417 134.499 -340.311 -213.015 -281.39 38.2085 PRESSAVG: 45107000 34.2081 -17.4352 -27.7044 -17.4352 6.56257 -32.8958 -27.7044 -32.8958 8.20969 GPRESSAVG: 45107000 32.9028 -16.1498 -27.7454 -15.919 4.38623 -32.5135 -25.3699 -31.7704 7.56478 TIMING: 45107000 CPU: 35344.6, 0.00885419/step Wall: 35344.6, 0.00885419/step, 12.0343 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45107000 1910.2199 10457.1281 6822.6496 76.4412 -67656.7560 -657.5750 0.0000 0.0000 21890.3417 -27157.5505 309.3435 -49047.8922 -26984.6698 310.7112 123.3968 116.3815 311911.0644 16.3268 14.9513 PRESSURE: 45107500 39.4188 312.511 105.556 312.511 490.001 -408.535 105.556 -408.535 64.3469 GPRESSURE: 45107500 58.6911 255.866 56.6293 329.463 520.564 -404.835 53.3304 -193.889 53.6601 PRESSAVG: 45107500 -49.2246 32.6962 10.6761 32.6962 24.3986 16.1999 10.6761 16.1999 -6.7866 GPRESSAVG: 45107500 -50.1982 32.1574 12.8133 33.4868 22.9903 16.7138 12.8594 19.0108 -5.7497 TIMING: 45107500 CPU: 35349.1, 0.00886787/step Wall: 35349.1, 0.00886787/step, 12.0517 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45107500 1872.8263 10357.3983 6905.7069 73.8476 -67446.5137 -819.0698 0.0000 0.0000 21857.7594 -27198.0450 308.8830 -49055.8044 -27024.8497 311.0114 197.9221 210.9719 310180.0699 -10.5375 -10.9859 LDB: ============= START OF LOAD BALANCING ============== 35352.8 LDB: ============== END OF LOAD BALANCING =============== 35352.8 LDB: =============== DONE WITH MIGRATION ================ 35352.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35353.2 LDB: Largest compute 280 load 0.039074 is 12.9% of average load 0.302237 LDB: Average compute 0.011376 is 3.8% of average load 0.302237 LDB: TIME 35353.2 LOAD: AVG 0.302237 MAX 0.330129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35353.2 LOAD: AVG 0.302237 MAX 0.330129 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35353.2 LOAD: AVG 0.302237 MAX 0.320365 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35353.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35353.2 PRESSURE: 45108000 151.358 -387.449 -155.118 -387.449 342.191 79.4945 -155.118 79.4945 560.489 GPRESSURE: 45108000 290.133 -361.556 -24.4041 -264.99 256.424 8.6119 -125.08 202.66 494.67 PRESSAVG: 45108000 57.809 3.13673 -40.3557 3.13673 -76.7904 14.1341 -40.3557 14.1341 12.743 GPRESSAVG: 45108000 57.3586 4.07595 -38.6194 2.66541 -76.9723 12.6828 -40.9275 13.7561 12.6094 TIMING: 45108000 CPU: 35353.5, 0.00891295/step Wall: 35353.5, 0.00891295/step, 12.1117 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45108000 1826.3182 10384.4956 6865.0333 93.0260 -67803.1913 -502.8168 0.0000 0.0000 22028.4992 -27108.6358 311.2958 -49137.1350 -26934.8741 311.1501 351.3460 347.0758 311333.1681 -2.0795 -2.3347 PRESSURE: 45108500 -25.7097 -155.42 -29.3176 -155.42 120.18 115.312 -29.3176 115.312 -116.332 GPRESSURE: 45108500 -109.306 157.922 5.38572 -118.029 257.787 43.5455 -236 35.5846 -125.081 PRESSAVG: 45108500 91.3887 -26.4774 -69.2528 -26.4774 -22.7387 -18.2063 -69.2528 -18.2063 -6.35865 GPRESSAVG: 45108500 90.9824 -27.4221 -70.436 -29.0469 -22.9214 -15.0201 -68.6916 -21.0737 -5.29988 TIMING: 45108500 CPU: 35357.9, 0.00883474/step Wall: 35357.9, 0.00883474/step, 12.0042 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45108500 1844.0545 10384.3746 6824.2643 77.4825 -67448.5004 -630.0740 0.0000 0.0000 21891.7301 -27056.6684 309.3631 -48948.3985 -26888.2388 311.0201 -7.2874 7.7996 312345.6439 20.7638 20.9204 PRESSURE: 45109000 -231.889 227.808 -118.787 227.808 360.167 251.958 -118.787 251.958 -98.9931 GPRESSURE: 45109000 -90.2331 173.004 -126.574 96.6862 134.594 283.014 -22.6313 156.69 10.6846 PRESSAVG: 45109000 31.7631 -64.5214 22.6435 -64.5214 -10.4222 -8.58214 22.6435 -8.58214 14.1311 GPRESSAVG: 45109000 34.6753 -66.1346 23.9275 -65.5395 -10.6071 -8.36595 21.6408 -6.91011 13.8796 TIMING: 45109000 CPU: 35362.4, 0.00893532/step Wall: 35362.4, 0.00893532/step, 12.1396 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45109000 1845.2990 10218.0691 6918.1145 94.2215 -67609.9432 -613.8841 0.0000 0.0000 21936.0428 -27212.0804 309.9893 -49148.1232 -27046.6526 311.2390 9.7618 18.3484 312095.6667 11.8240 12.6492 LDB: ============= START OF LOAD BALANCING ============== 35367 LDB: ============== END OF LOAD BALANCING =============== 35367 LDB: =============== DONE WITH MIGRATION ================ 35367 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35367.4 LDB: Largest compute 280 load 0.043948 is 14.5% of average load 0.302282 LDB: Average compute 0.011349 is 3.8% of average load 0.302282 LDB: TIME 35367.4 LOAD: AVG 0.302282 MAX 0.327311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35367.4 LOAD: AVG 0.302282 MAX 0.327311 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35367.4 LOAD: AVG 0.302282 MAX 0.319755 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35367.4 LDB: =============== DONE WITH MIGRATION ================ 35367.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45109500 -45.9403 301.878 -6.37112 301.878 408.679 -96.0617 -6.37112 -96.0617 -367.595 GPRESSURE: 45109500 -24.2926 247.231 -27.8265 113.105 311.788 -61.4405 3.3636 69.2153 -227.883 PRESSAVG: 45109500 7.43925 -13.0153 -46.1762 -13.0153 -3.7321 -26.6903 -46.1762 -26.6903 0.972336 GPRESSAVG: 45109500 8.19493 -13.9877 -45.2287 -12.2818 -4.8423 -26.4103 -45.2841 -26.1764 3.20869 TIMING: 45109500 CPU: 35366.9, 0.00890281/step Wall: 35366.9, 0.00890281/step, 12.0942 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45109500 1891.9540 10343.1371 6885.1702 96.7670 -67795.6502 -633.2998 0.0000 0.0000 21865.9083 -27346.0134 308.9982 -49211.9217 -27187.0768 309.2844 -1.6187 19.8707 310795.5113 1.5598 2.1871 WRITING COORDINATES TO DCD FILE AT STEP 45110000 WRITING COORDINATES TO RESTART FILE AT STEP 45110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45110000 460.63 -414.897 106.347 -414.897 -8.10912 85.3823 106.347 85.3823 -123.766 GPRESSURE: 45110000 295.453 -534.711 130.133 -503.746 103.403 162.105 87.6217 41.4764 2.55732 PRESSAVG: 45110000 -56.8717 -49.6703 -16.2773 -49.6703 31.4435 -8.05844 -16.2773 -8.05844 10.547 GPRESSAVG: 45110000 -58.3028 -49.7979 -16.4477 -47.064 34.4123 -7.83588 -16.3531 -8.60741 9.51545 TIMING: 45110000 CPU: 35371.3, 0.00887435/step Wall: 35371.3, 0.00887435/step, 12.0543 hours remaining, 3756.468750 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: 45110000 1866.9845 10308.9850 6849.8748 81.6510 -67694.4111 -606.3689 0.0000 0.0000 21740.8917 -27452.3930 307.2315 -49193.2847 -27285.0845 308.8130 109.5848 133.8043 310641.0831 -4.9604 -4.7917 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45110000 PRESSURE: 45110500 338.381 -105.169 -78.4581 -105.169 106.208 358.189 -78.4581 358.189 254.68 GPRESSURE: 45110500 260.685 134.245 -170.778 -67.569 158.208 467.039 -164.987 277.647 295.111 PRESSAVG: 45110500 40.2165 -63.1322 -134.935 -63.1322 -14.4561 74.0425 -134.935 74.0425 7.6411 GPRESSAVG: 45110500 39.6871 -65.0705 -136.186 -61.6351 -15.8907 75.0632 -133.717 71.564 7.27299 TIMING: 45110500 CPU: 35375.8, 0.00889668/step Wall: 35375.8, 0.00889668/step, 12.0834 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45110500 1843.9306 10335.6221 6862.8945 81.1532 -67583.2308 -665.1105 0.0000 0.0000 22001.4316 -27123.3092 310.9133 -49124.7408 -26944.3760 309.8815 233.0896 238.0011 311441.8649 11.1338 10.3565 LDB: ============= START OF LOAD BALANCING ============== 35381.2 LDB: ============== END OF LOAD BALANCING =============== 35381.2 LDB: =============== DONE WITH MIGRATION ================ 35381.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35381.6 LDB: Largest compute 280 load 0.039287 is 13.0% of average load 0.302296 LDB: Average compute 0.011382 is 3.8% of average load 0.302296 LDB: TIME 35381.6 LOAD: AVG 0.302296 MAX 0.325624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35381.6 LOAD: AVG 0.302296 MAX 0.325624 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35381.6 LOAD: AVG 0.302296 MAX 0.320088 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35381.6 LDB: =============== DONE WITH MIGRATION ================ 35381.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45111000 -73.5358 67.9494 242.823 67.9494 -176.355 43.4623 242.823 43.4623 174.416 GPRESSURE: 45111000 -54.3928 -83.4015 252.849 -62.5075 -83.4188 -106.122 221.324 46.4224 96.6794 PRESSAVG: 45111000 16.6731 -13.4106 -56.6081 -13.4106 -14.5255 35.0224 -56.6081 35.0224 -1.45751 GPRESSAVG: 45111000 15.3304 -10.3024 -59.2769 -13.1703 -14.8862 35.094 -58.7392 35.4417 -0.664635 TIMING: 45111000 CPU: 35380.2, 0.00889564/step Wall: 35380.2, 0.00889564/step, 12.0808 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45111000 1810.7248 10317.8396 6814.7406 77.4059 -67710.7404 -758.5367 0.0000 0.0000 22082.6256 -27365.9405 312.0607 -49448.5661 -27183.2086 310.8264 -25.1582 -13.7107 311775.3480 0.2301 -0.0735 PRESSURE: 45111500 164.686 -62.7411 -124.396 -62.7411 185.028 -16.8348 -124.396 -16.8348 795.29 GPRESSURE: 45111500 254.992 102.371 5.53534 111.399 179.773 100.024 -260.181 182.871 709.862 PRESSAVG: 45111500 -24.1005 40.4725 18.5682 40.4725 75.4043 -8.83115 18.5682 -8.83115 16.9669 GPRESSAVG: 45111500 -23.1798 39.1073 20.1793 40.2382 75.2925 -10.2911 19.0254 -7.40697 16.6214 TIMING: 45111500 CPU: 35384.6, 0.0088973/step Wall: 35384.6, 0.0088973/step, 12.0818 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45111500 1865.8176 10338.4651 6821.2456 74.0038 -67974.9829 -445.9674 0.0000 0.0000 21788.5907 -27532.8275 307.9056 -49321.4182 -27361.0752 309.5068 381.6679 381.5422 310106.6619 22.7569 22.9114 PRESSURE: 45112000 373.223 8.76427 -5.42109 8.76427 1140.02 375.947 -5.42109 375.947 408.317 GPRESSURE: 45112000 388.981 -159.434 74.1114 138.487 1063.16 287.926 -189.91 473.788 533.606 PRESSAVG: 45112000 -43.3223 23.8265 20.6259 23.8265 47.3831 1.87922 20.6259 1.87922 6.58768 GPRESSAVG: 45112000 -42.5899 23.6401 20.3016 21.8113 44.9662 0.169304 22.1242 1.69124 7.08444 TIMING: 45112000 CPU: 35389.1, 0.00889851/step Wall: 35389.1, 0.00889851/step, 12.0822 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45112000 1870.6451 10305.8525 6837.9241 86.9430 -67968.8904 -340.9532 0.0000 0.0000 21925.2409 -27283.2380 309.8367 -49208.4789 -27109.5369 309.3389 640.5199 661.9149 311236.3538 3.5495 3.1536 PRESSURE: 45112500 -556.465 -199.462 78.4105 -199.462 -224.14 3.19378 78.4105 3.19378 404.22 GPRESSURE: 45112500 -484.595 -223.731 73.2975 -161.172 -195.691 72.6342 30.49 59.7991 356.231 PRESSAVG: 45112500 19.8187 43.4705 52.4883 43.4705 -15.6312 -54.9643 52.4883 -54.9643 20.1436 GPRESSAVG: 45112500 19.9615 42.1202 52.5467 45.9197 -17.3582 -54.1452 50.9884 -53.2226 20.0345 TIMING: 45112500 CPU: 35393.6, 0.00895423/step Wall: 35393.6, 0.00895423/step, 12.1566 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45112500 1889.5303 10296.1998 6926.7622 84.9718 -67786.4358 -560.6928 0.0000 0.0000 22023.9082 -27125.7562 311.2310 -49149.6644 -26953.4364 309.6960 -125.4617 -108.0182 311365.5515 8.1104 7.5459 LDB: ============= START OF LOAD BALANCING ============== 35395.5 LDB: ============== END OF LOAD BALANCING =============== 35395.5 LDB: =============== DONE WITH MIGRATION ================ 35395.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35395.9 LDB: Largest compute 2470 load 0.038560 is 12.8% of average load 0.300997 LDB: Average compute 0.011365 is 3.8% of average load 0.300997 LDB: TIME 35395.9 LOAD: AVG 0.300997 MAX 0.329925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35395.9 LOAD: AVG 0.300997 MAX 0.329925 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35395.9 LOAD: AVG 0.300997 MAX 0.317759 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35395.9 LDB: =============== DONE WITH MIGRATION ================ 35395.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45113000 -18.2267 -377.087 -187.276 -377.087 -371.223 -39.5779 -187.276 -39.5779 -372.919 GPRESSURE: 45113000 36.576 -589.397 -229.661 -438.567 -366.236 -25.5213 80.9459 112.902 -427.478 PRESSAVG: 45113000 -13.931 -29.2235 21.2361 -29.2235 -35.4159 -68.8756 21.2361 -68.8756 -9.92004 GPRESSAVG: 45113000 -12.269 -29.216 18.8255 -27.9968 -34.7286 -66.7288 25.0201 -70.6925 -8.95581 TIMING: 45113000 CPU: 35398.1, 0.00897754/step Wall: 35398.1, 0.00897754/step, 12.187 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45113000 1847.7164 10351.3939 6884.8137 93.5412 -67851.4862 -641.1880 0.0000 0.0000 21949.6870 -27365.5221 310.1821 -49315.2090 -27190.0860 310.6090 -254.1230 -252.3792 311600.6318 -19.7556 -18.6511 PRESSURE: 45113500 -477.022 -233.469 -224.992 -233.469 -27.8972 198.702 -224.992 198.702 -157.374 GPRESSURE: 45113500 -419.702 -284.877 -206.504 -232.676 37.8643 -4.76881 -166.09 125.422 -185.755 PRESSAVG: 45113500 6.80303 -6.01543 -87.7129 -6.01543 35.4503 -18.419 -87.7129 -18.419 15.5791 GPRESSAVG: 45113500 6.91564 -2.06424 -89.085 -6.56755 35.7928 -20.8019 -88.099 -18.268 14.1364 TIMING: 45113500 CPU: 35402.6, 0.00897973/step Wall: 35402.6, 0.00897972/step, 12.1887 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45113500 1905.1792 10284.7735 6835.7614 78.6329 -67987.5035 -568.2290 0.0000 0.0000 21979.8499 -27471.5356 310.6084 -49451.3855 -27297.4964 310.0804 -220.7645 -189.1975 310769.8860 19.2775 18.9483 PRESSURE: 45114000 -328.133 -123.388 -110.243 -123.388 363.113 -100.065 -110.243 -100.065 -238.119 GPRESSURE: 45114000 -333.847 32.8159 -175.529 -100.503 398.763 -44.2447 141.017 119.645 -201.577 PRESSAVG: 45114000 64.0237 14.4552 -31.1561 14.4552 -3.39053 -52.1381 -31.1561 -52.1381 0.813457 GPRESSAVG: 45114000 66.0144 14.3891 -30.0291 13.1316 -4.15251 -51.5742 -31.3913 -51.0539 -0.562966 TIMING: 45114000 CPU: 35407, 0.0089842/step Wall: 35407, 0.0089842/step, 12.1936 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45114000 1852.8596 10444.5119 6816.7522 90.6633 -67695.4105 -746.4854 0.0000 0.0000 21916.4346 -27320.6743 309.7122 -49237.1089 -27155.1061 308.7257 -67.7131 -45.5535 311366.2422 20.4822 20.4330 LDB: ============= START OF LOAD BALANCING ============== 35409.9 LDB: ============== END OF LOAD BALANCING =============== 35409.9 LDB: =============== DONE WITH MIGRATION ================ 35409.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35410.3 LDB: Largest compute 2505 load 0.037720 is 12.5% of average load 0.300622 LDB: Average compute 0.011348 is 3.8% of average load 0.300622 LDB: TIME 35410.3 LOAD: AVG 0.300622 MAX 0.334636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35410.3 LOAD: AVG 0.300622 MAX 0.334636 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35410.3 LOAD: AVG 0.300622 MAX 0.318251 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35410.3 LDB: =============== DONE WITH MIGRATION ================ 35410.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45114500 -232.499 -410.674 -16.8653 -410.674 301.444 127.173 -16.8653 127.173 -109.662 GPRESSURE: 45114500 -116.904 -518.914 -86.2686 -236.832 337.545 125.77 120.419 321.97 -207.587 PRESSAVG: 45114500 -28.0083 40.2768 3.58172 40.2768 25.9785 0.270589 3.58172 0.270589 2.35589 GPRESSAVG: 45114500 -27.8007 39.91 3.59981 39.0372 24.9914 -0.490214 2.65392 3.155 2.99366 TIMING: 45114500 CPU: 35411.5, 0.00895516/step Wall: 35411.5, 0.00895516/step, 12.1529 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45114500 1879.1137 10405.5901 6864.0852 76.9375 -68038.1149 -540.0783 0.0000 0.0000 21868.7925 -27483.6743 309.0389 -49352.4668 -27309.6641 308.9148 -13.5726 4.3516 310242.3568 0.1087 0.0614 WRITING COORDINATES TO DCD FILE AT STEP 45115000 WRITING COORDINATES TO RESTART FILE AT STEP 45115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45115000 -381.104 99.552 154.839 99.552 76.6386 -222.662 154.839 -222.662 -6.59337 GPRESSURE: 45115000 -353.431 -79.0986 258.622 123.74 127.642 -240.43 195.575 -232.121 -28.8827 PRESSAVG: 45115000 54.0336 29.9079 -26.0273 29.9079 -27.3321 12.0287 -26.0273 12.0287 14.0459 GPRESSAVG: 45115000 54.8285 28.181 -23.759 31.2091 -28.1813 11.9592 -28.3503 9.26826 12.3322 TIMING: 45115000 CPU: 35416, 0.00894715/step Wall: 35416, 0.00894715/step, 12.1408 hours remaining, 3756.468750 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: 45115000 1901.2977 10292.3102 6890.9918 70.4437 -67710.1100 -758.9569 0.0000 0.0000 21945.9906 -27368.0329 310.1299 -49314.0235 -27187.1961 310.6416 -103.6863 -84.8905 311070.0439 13.5825 12.9931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45115000 PRESSURE: 45115500 166.179 -112.91 -401.593 -112.91 -1280.5 -517.413 -401.593 -517.413 15.8893 GPRESSURE: 45115500 92.9725 -141.395 -353.675 -99.8342 -998.124 -606.651 -340.715 -725.215 -90.804 PRESSAVG: 45115500 -19.9551 -43.0783 24.7044 -43.0783 6.06773 -3.25207 24.7044 -3.25207 11.5586 GPRESSAVG: 45115500 -20.4594 -40.9603 26.5191 -41.5528 2.2606 -4.7127 22.672 -3.53103 13.1749 TIMING: 45115500 CPU: 35420.5, 0.00894854/step Wall: 35420.5, 0.00894854/step, 12.1414 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45115500 1857.4731 10339.7784 6862.6067 82.6929 -67948.8866 -599.8640 0.0000 0.0000 21868.5620 -27537.6374 309.0357 -49406.1994 -27355.6369 310.0530 -366.1427 -331.9853 311217.3858 -0.7762 -1.6746 LDB: ============= START OF LOAD BALANCING ============== 35424.2 LDB: ============== END OF LOAD BALANCING =============== 35424.2 LDB: =============== DONE WITH MIGRATION ================ 35424.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35424.6 LDB: Largest compute 83 load 0.038180 is 12.6% of average load 0.301854 LDB: Average compute 0.011377 is 3.8% of average load 0.301854 LDB: TIME 35424.6 LOAD: AVG 0.301854 MAX 0.327182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35424.6 LOAD: AVG 0.301854 MAX 0.327182 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35424.6 LOAD: AVG 0.301854 MAX 0.319429 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35424.6 LDB: =============== DONE WITH MIGRATION ================ 35424.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45116000 -276.989 284.861 26.8007 284.861 -18.5003 -240.227 26.8007 -240.227 -178.91 GPRESSURE: 45116000 -168.844 32.5102 89.4112 425.72 26.8975 -175.411 -30.0145 -171.942 -291.606 PRESSAVG: 45116000 36.5404 -23.2387 30.5726 -23.2387 -19.2257 -57.8572 30.5726 -57.8572 -6.04159 GPRESSAVG: 45116000 38.1097 -25.9319 30.8538 -25.7982 -17.9054 -59.5416 30.0745 -59.4401 -4.01873 TIMING: 45116000 CPU: 35424.9, 0.00893904/step Wall: 35424.9, 0.00893904/step, 12.1273 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45116000 1856.2057 10293.0386 6830.8236 86.7892 -67332.8283 -762.0278 0.0000 0.0000 21729.6332 -27298.3658 307.0724 -49027.9990 -27128.5609 310.0146 -158.1334 -144.5174 312111.9113 3.7577 5.3952 PRESSURE: 45116500 283.703 -335.254 -149.972 -335.254 270.239 -124.111 -149.972 -124.111 316.247 GPRESSURE: 45116500 317.076 -385.903 -187.535 -108.935 173.53 -27.0737 17.9141 70.9979 496.024 PRESSAVG: 45116500 -46.4738 4.64228 -25.7268 4.64228 66.3092 -67.9996 -25.7268 -67.9996 11.4882 GPRESSAVG: 45116500 -47.0398 4.19533 -25.592 5.37857 66.6885 -67.6243 -25.1993 -67.9966 14.0747 TIMING: 45116500 CPU: 35429.4, 0.00889246/step Wall: 35429.4, 0.00889246/step, 12.0629 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45116500 1852.5230 10381.6851 6855.3583 81.6989 -67660.2941 -597.6452 0.0000 0.0000 21867.2838 -27219.3902 309.0176 -49086.6740 -27048.3984 309.4017 290.0630 328.8765 310452.4903 10.4412 11.2411 PRESSURE: 45117000 -177.586 -196.885 85.4179 -196.885 -435.496 346.841 85.4179 346.841 -483.251 GPRESSURE: 45117000 -147.66 -168.254 -9.42672 -80.3744 -425.802 343.265 31.9357 255.829 -457.686 PRESSAVG: 45117000 29.432 -9.12689 -58.5664 -9.12689 -35.8311 44.1425 -58.5664 44.1425 -10.8934 GPRESSAVG: 45117000 28.8556 -9.04039 -57.7741 -10.074 -37.4697 44.9862 -58.1395 43.4642 -11.527 TIMING: 45117000 CPU: 35433.8, 0.00890573/step Wall: 35433.8, 0.00890573/step, 12.0796 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45117000 1902.2160 10353.7328 6873.8850 91.5446 -67566.5996 -720.3228 0.0000 0.0000 21978.0767 -27087.4674 310.5833 -49065.5441 -26908.2623 311.2078 -365.4444 -343.7161 312400.8218 -5.7642 -6.7137 LDB: ============= START OF LOAD BALANCING ============== 35438.5 LDB: ============== END OF LOAD BALANCING =============== 35438.5 LDB: =============== DONE WITH MIGRATION ================ 35438.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35438.8 LDB: Largest compute 280 load 0.039040 is 13.0% of average load 0.300612 LDB: Average compute 0.011354 is 3.8% of average load 0.300612 LDB: TIME 35438.8 LOAD: AVG 0.300612 MAX 0.327968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35438.8 LOAD: AVG 0.300612 MAX 0.327968 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35438.8 LOAD: AVG 0.300612 MAX 0.318261 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35438.8 LDB: =============== DONE WITH MIGRATION ================ 35438.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45117500 -166.68 -72.3361 -305.832 -72.3361 348.753 -71.1864 -305.832 -71.1864 -4.98648 GPRESSURE: 45117500 -111.34 236.585 -203.991 -33.0801 347.976 -94.0968 -267.461 6.67605 -40.0996 PRESSAVG: 45117500 4.62953 -9.00645 -36.9856 -9.00645 35.3598 28.5488 -36.9856 28.5488 5.73858 GPRESSAVG: 45117500 7.72347 -6.56532 -35.169 -10.7929 33.8972 29.8782 -38.344 29.481 4.21395 TIMING: 45117500 CPU: 35438.3, 0.00900125/step Wall: 35438.3, 0.00900125/step, 12.208 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45117500 1870.0990 10274.2527 6859.0925 81.8242 -67506.2172 -650.2663 0.0000 0.0000 22047.8822 -27023.3329 311.5698 -49071.2151 -26849.8733 310.4491 59.0290 65.5123 311772.3250 15.2426 15.2782 PRESSURE: 45118000 -770.209 102.173 -263.431 102.173 -457.309 -153.498 -263.431 -153.498 -671.147 GPRESSURE: 45118000 -716.084 7.33071 -313.908 42.7775 -546.714 -50.3217 -312.754 37.5147 -651.291 PRESSAVG: 45118000 -30.104 -16.175 20.6248 -16.175 40.6383 14.6071 20.6248 14.6071 9.04352 GPRESSAVG: 45118000 -31.1799 -19.4669 19.2866 -16.4581 38.2254 16.0963 22.6212 17.1975 8.34247 TIMING: 45118000 CPU: 35442.8, 0.00887632/step Wall: 35442.8, 0.00887632/step, 12.0373 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45118000 1874.0562 10294.1556 6869.5681 85.0289 -67628.6179 -867.1566 0.0000 0.0000 21881.5548 -27491.4109 309.2193 -49372.9657 -27323.8145 309.7013 -632.8882 -638.0297 310183.9802 6.5260 5.1293 PRESSURE: 45118500 65.3166 351.929 -202.275 351.929 379.413 -269.271 -202.275 -269.271 -198.378 GPRESSURE: 45118500 97.2087 250.179 -271.589 334.717 354.663 -197.268 -359.922 -259.247 -150.392 PRESSAVG: 45118500 0.235856 -67.9832 -28.5862 -67.9832 51.1638 -16.4253 -28.5862 -16.4253 -23.9191 GPRESSAVG: 45118500 2.75912 -67.757 -27.8089 -70.8135 52.9423 -16.2536 -26.8529 -16.9976 -25.3263 TIMING: 45118500 CPU: 35447.2, 0.00890774/step Wall: 35447.2, 0.00890774/step, 12.0786 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45118500 1855.9441 10464.6414 6897.6336 77.2995 -67868.1009 -591.5904 0.0000 0.0000 21824.3151 -27339.8575 308.4104 -49164.1726 -27170.4749 308.8801 82.1172 100.4933 310171.4781 9.1602 10.1250 LDB: ============= START OF LOAD BALANCING ============== 35452.7 LDB: ============== END OF LOAD BALANCING =============== 35452.7 LDB: =============== DONE WITH MIGRATION ================ 35452.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35453.1 LDB: Largest compute 72 load 0.037032 is 12.3% of average load 0.302284 LDB: Average compute 0.011395 is 3.8% of average load 0.302284 LDB: TIME 35453.1 LOAD: AVG 0.302284 MAX 0.327577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35453.1 LOAD: AVG 0.302284 MAX 0.327577 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35453.1 LOAD: AVG 0.302284 MAX 0.320416 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35453.1 LDB: =============== DONE WITH MIGRATION ================ 35453.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45119000 5.07344 -305.91 67.5624 -305.91 455.283 -127.424 67.5624 -127.424 467.52 GPRESSURE: 45119000 132.672 -181.45 94.9097 -378.984 292.992 -45.0324 87.1544 -126.695 534.94 PRESSAVG: 45119000 31.3844 -26.7136 24.841 -26.7136 -85.6279 -8.99769 24.841 -8.99769 -3.58453 GPRESSAVG: 45119000 33.3934 -26.544 27.3583 -24.4657 -83.9607 -10.221 25.032 -6.7575 -4.00571 TIMING: 45119000 CPU: 35451.7, 0.00895493/step Wall: 35451.7, 0.00895493/step, 12.1414 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45119000 1842.4335 10453.9000 6830.4096 80.4846 -67711.1837 -726.6453 0.0000 0.0000 21954.9935 -27275.6078 310.2571 -49230.6012 -27109.9504 310.3345 309.2923 320.2010 309908.8101 -19.2760 -18.1910 PRESSURE: 45119500 234.579 159.839 -73.676 159.839 -251.229 -41.9416 -73.676 -41.9416 -20.788 GPRESSURE: 45119500 165.978 381.688 -45.0486 27.9652 -127.105 -241.226 20.4637 -99.7598 -9.68206 PRESSAVG: 45119500 24.0644 -30.3105 -5.64733 -30.3105 -41.0499 -44.8184 -5.64733 -44.8184 -1.9985 GPRESSAVG: 45119500 20.9881 -31.6059 -6.3581 -29.8953 -37.9521 -43.9227 -4.51838 -43.3007 -2.58307 TIMING: 45119500 CPU: 35456.2, 0.00891065/step Wall: 35456.2, 0.00891065/step, 12.0801 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45119500 1859.0093 10426.2218 6835.9872 83.3446 -67955.9914 -595.6266 0.0000 0.0000 21935.2807 -27411.7744 309.9785 -49347.0551 -27243.0416 309.5971 -12.4793 9.7301 310239.1738 -6.3280 -6.5157 WRITING COORDINATES TO DCD FILE AT STEP 45120000 WRITING COORDINATES TO RESTART FILE AT STEP 45120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45120000 212.581 207.882 -188.677 207.882 -247.982 -126.766 -188.677 -126.766 358.716 GPRESSURE: 45120000 349.711 363.33 -185.515 90.0237 -131.162 -42.0331 -309.385 32.9269 330.816 PRESSAVG: 45120000 31.1934 -54.5406 -48.45 -54.5406 -44.5877 -7.08024 -48.45 -7.08024 -4.14274 GPRESSAVG: 45120000 33.7866 -55.085 -49.1471 -55.7355 -43.4355 -6.8785 -51.8126 -5.65891 -4.23605 TIMING: 45120000 CPU: 35460.7, 0.00900324/step Wall: 35460.7, 0.00900324/step, 12.2044 hours remaining, 3756.468750 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: 45120000 1839.5006 10198.5473 6886.7044 84.1076 -67768.8074 -782.5893 0.0000 0.0000 21778.6926 -27763.8442 307.7657 -49542.5368 -27588.6639 309.1785 107.7718 183.1218 311571.6321 -5.8457 -4.6283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45120000 PRESSURE: 45120500 417.179 28.8701 111.764 28.8701 375.441 39.4407 111.764 39.4407 341.497 GPRESSURE: 45120500 374.599 175.963 94.1272 46.6311 482.603 -4.53927 193.893 67.7059 289.096 PRESSAVG: 45120500 40.6576 -49.7075 -49.3541 -49.7075 -47.1002 14.7442 -49.3541 14.7442 -27.3385 GPRESSAVG: 45120500 40.9018 -51.1328 -48.6974 -47.9849 -48.7664 13.7478 -48.9094 15.6287 -26.6654 TIMING: 45120500 CPU: 35465.1, 0.00894158/step Wall: 35465.1, 0.00894158/step, 12.1196 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45120500 1862.3047 10341.7683 6877.9953 75.1478 -68288.9874 -442.2252 0.0000 0.0000 21839.3763 -27734.6201 308.6233 -49573.9965 -27560.9600 308.1190 378.0393 382.0993 310138.9240 -11.2603 -11.5100 LDB: ============= START OF LOAD BALANCING ============== 35467.1 LDB: ============== END OF LOAD BALANCING =============== 35467.1 LDB: =============== DONE WITH MIGRATION ================ 35467.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35467.4 LDB: Largest compute 280 load 0.036309 is 12.0% of average load 0.302450 LDB: Average compute 0.011390 is 3.8% of average load 0.302450 LDB: TIME 35467.4 LOAD: AVG 0.30245 MAX 0.326371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35467.5 LOAD: AVG 0.30245 MAX 0.326371 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35467.5 LOAD: AVG 0.30245 MAX 0.320537 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35467.5 LDB: =============== DONE WITH MIGRATION ================ 35467.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45121000 -429.86 92.1657 -31.0866 92.1657 187.165 85.8181 -31.0866 85.8181 279.112 GPRESSURE: 45121000 -429.39 255.688 -72.4281 143.473 146.21 -58.3914 -271.695 263.738 400.045 PRESSAVG: 45121000 -31.7715 -13.192 -79.0241 -13.192 4.14852 28.5686 -79.0241 28.5686 -13.8088 GPRESSAVG: 45121000 -33.1829 -12.7295 -79.3486 -12.8453 3.07885 27.7184 -78.7313 29.9602 -12.0337 TIMING: 45121000 CPU: 35469.6, 0.00889399/step Wall: 35469.6, 0.00889399/step, 12.0538 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45121000 1854.8208 10298.5089 6859.6912 79.9910 -68198.1083 -287.5443 0.0000 0.0000 21953.0643 -27439.5764 310.2298 -49392.6407 -27275.1219 309.0385 12.1392 38.9550 311337.3148 -13.8106 -14.0459 PRESSURE: 45121500 128.835 -1.95733 -131.547 -1.95733 -98.112 -57.2473 -131.547 -57.2473 20.172 GPRESSURE: 45121500 106.851 -263.26 -169.378 32.457 52.4771 -62.9883 15.2528 29.1248 5.72824 PRESSAVG: 45121500 -8.0229 -112.948 -28.2032 -112.948 -4.03253 17.7366 -28.2032 17.7366 -18.2219 GPRESSAVG: 45121500 -8.27028 -112.569 -28.7824 -114.256 -2.96058 15.9959 -26.1498 19.3014 -18.0119 TIMING: 45121500 CPU: 35474, 0.00886676/step Wall: 35474, 0.00886676/step, 12.0157 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45121500 1885.7870 10396.7489 6897.8565 84.2285 -67784.2118 -619.5448 0.0000 0.0000 21967.3958 -27171.7399 310.4324 -49139.1358 -27001.0236 309.6264 16.9651 55.0188 309795.5806 -10.0925 -9.7476 PRESSURE: 45122000 -17.0174 203.272 -79.9764 203.272 -375.764 164.783 -79.9764 164.783 272.693 GPRESSURE: 45122000 -48.5423 183.592 -220.86 360.053 -230.699 236.392 -97.9991 251.887 298.459 PRESSAVG: 45122000 49.25 -66.4616 23.6073 -66.4616 -48.4438 -55.7271 23.6073 -55.7271 25.3215 GPRESSAVG: 45122000 48.7902 -65.2984 23.6448 -65.5687 -47.6429 -54.8829 22.8923 -57.5554 25.6959 TIMING: 45122000 CPU: 35478.5, 0.00892079/step Wall: 35478.5, 0.00892079/step, 12.0877 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45122000 1876.7417 10420.7646 6857.2690 90.0613 -67752.6387 -678.7861 0.0000 0.0000 21571.4460 -27615.1421 304.8370 -49186.5881 -27442.8842 308.7579 -40.0294 6.4059 310767.6966 8.7092 8.9477 LDB: ============= START OF LOAD BALANCING ============== 35481.3 LDB: ============== END OF LOAD BALANCING =============== 35481.3 LDB: =============== DONE WITH MIGRATION ================ 35481.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35481.7 LDB: Largest compute 280 load 0.036531 is 12.1% of average load 0.300883 LDB: Average compute 0.011363 is 3.8% of average load 0.300883 LDB: TIME 35481.7 LOAD: AVG 0.300883 MAX 0.321851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35481.7 LOAD: AVG 0.300883 MAX 0.321851 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35481.7 LOAD: AVG 0.300883 MAX 0.318733 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35481.7 LDB: =============== DONE WITH MIGRATION ================ 35481.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45122500 -159.529 205.162 346.895 205.162 -310.801 31.6459 346.895 31.6459 428.215 GPRESSURE: 45122500 -261.454 258.752 386.428 -37.2356 -226.904 27.5423 284.885 -30.9931 454.545 PRESSAVG: 45122500 -25.8278 -81.0395 -25.1569 -81.0395 -26.4212 -34.4973 -25.1569 -34.4973 11.1537 GPRESSAVG: 45122500 -25.9411 -83.22 -25.176 -79.634 -27.1968 -36.1438 -24.5987 -34.8389 12.0193 TIMING: 45122500 CPU: 35482.9, 0.00892111/step Wall: 35482.9, 0.00892111/step, 12.0869 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45122500 1876.4866 10274.5419 6876.8944 77.7166 -67912.9266 -418.9317 0.0000 0.0000 21719.3197 -27506.8991 306.9267 -49226.2188 -27337.1634 308.3993 -14.0383 -11.2713 311035.7337 -13.6985 -13.7062 PRESSURE: 45123000 -227.909 -48.3422 217.094 -48.3422 -251.838 89.0314 217.094 89.0314 -651.532 GPRESSURE: 45123000 -32.1349 152.708 263.204 -214.192 -311.817 45.7321 169.618 123.059 -704.889 PRESSAVG: 45123000 36.7593 -55.4171 -4.52336 -55.4171 -26.7494 36.8442 -4.52336 36.8442 -5.19098 GPRESSAVG: 45123000 38.6207 -55.5384 -6.35026 -54.2258 -27.0462 37.3997 -3.86781 37.8827 -5.89614 TIMING: 45123000 CPU: 35487.4, 0.00893061/step Wall: 35487.4, 0.00893061/step, 12.0985 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45123000 1891.5297 10447.8638 6848.7093 69.1128 -67560.9216 -697.2490 0.0000 0.0000 21928.5651 -27072.3898 309.8836 -49000.9550 -26900.3070 310.2435 -377.0928 -349.6137 312439.3014 1.6063 1.8928 PRESSURE: 45123500 -772.785 -258.838 -305.058 -258.838 371.751 -245.84 -305.058 -245.84 134.956 GPRESSURE: 45123500 -676.934 -138.085 -264.363 -231.587 340.59 -279.811 -217.805 -251.035 178.131 PRESSAVG: 45123500 8.47319 -5.44663 -43.1082 -5.44663 -38.8172 -22.3681 -43.1082 -22.3681 -6.48028 GPRESSAVG: 45123500 7.69587 -7.64103 -43.3869 -6.27902 -38.1838 -22.9616 -43.0401 -19.7037 -5.96995 TIMING: 45123500 CPU: 35491.9, 0.0089215/step Wall: 35491.9, 0.0089215/step, 12.0849 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45123500 1856.1284 10499.4806 6922.4353 83.5505 -67483.7849 -700.0031 0.0000 0.0000 21969.5558 -26852.6374 310.4629 -48822.1932 -26678.7634 311.3690 -88.6928 -52.7378 311299.9153 -12.2747 -12.1526 LDB: ============= START OF LOAD BALANCING ============== 35495.6 LDB: ============== END OF LOAD BALANCING =============== 35495.6 LDB: =============== DONE WITH MIGRATION ================ 35495.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35496 LDB: Largest compute 116 load 0.039828 is 13.2% of average load 0.301588 LDB: Average compute 0.011382 is 3.8% of average load 0.301588 LDB: TIME 35496 LOAD: AVG 0.301588 MAX 0.338557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35496 LOAD: AVG 0.301588 MAX 0.338557 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35496 LOAD: AVG 0.301588 MAX 0.318838 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35496 LDB: =============== DONE WITH MIGRATION ================ 35496 Info: useSync: 1 useProxySync: 0 PRESSURE: 45124000 -561.757 576.655 -175.243 576.655 -267.969 17.8567 -175.243 17.8567 -254.457 GPRESSURE: 45124000 -505.157 270.003 -60.4997 421.029 -177.322 130.774 -194.628 -29.8487 -237.79 PRESSAVG: 45124000 -20.6848 -37.7028 -27.2166 -37.7028 3.32597 -102.892 -27.2166 -102.892 17.8229 GPRESSAVG: 45124000 -18.5318 -36.8231 -25.4 -38.6656 4.08585 -103.557 -27.2606 -102.102 18.1298 TIMING: 45124000 CPU: 35496.3, 0.00895663/step Wall: 35496.3, 0.00895663/step, 12.1313 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45124000 1948.3029 10385.3194 6861.0194 81.0768 -67510.3241 -792.7148 0.0000 0.0000 22164.9707 -26862.3499 313.2244 -49027.3206 -26688.2018 312.3893 -361.3941 -306.7565 309688.1265 0.1547 1.2279 PRESSURE: 45124500 133.185 426.331 47.1005 426.331 110.056 145.073 47.1005 145.073 207.648 GPRESSURE: 45124500 169.177 130.415 -56.3369 473.136 146.78 290.679 -22.1902 280.591 208.569 PRESSAVG: 45124500 5.81668 -31.5746 31.0298 -31.5746 -6.54427 -23.5607 31.0298 -23.5607 9.60513 GPRESSAVG: 45124500 6.83743 -32.5555 31.1924 -32.4459 -8.27219 -22.3427 33.3433 -25.1067 10.0153 TIMING: 45124500 CPU: 35500.8, 0.00896881/step Wall: 35500.8, 0.00896881/step, 12.1465 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45124500 1871.7506 10382.1552 6853.8906 85.0952 -67455.8059 -682.6038 0.0000 0.0000 22094.9066 -26850.6115 312.2343 -48945.5181 -26683.8006 312.8778 150.2962 174.8419 311634.1195 2.9592 2.8602 WRITING COORDINATES TO DCD FILE AT STEP 45125000 WRITING COORDINATES TO RESTART FILE AT STEP 45125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45125000 -432.19 -369.176 -188.999 -369.176 -329.25 73.8944 -188.999 73.8944 106.558 GPRESSURE: 45125000 -385.258 -133.546 -147.581 62.7734 -299.228 16.6993 -134.227 96.6861 94.6551 PRESSAVG: 45125000 1.70719 33.2171 12.4989 33.2171 -28.0131 -26.9005 12.4989 -26.9005 -3.93755 GPRESSAVG: 45125000 2.02019 33.2734 13.4012 33.8868 -26.3748 -27.8017 10.8587 -24.5863 -3.77062 TIMING: 45125000 CPU: 35505.3, 0.00895187/step Wall: 35505.3, 0.00895187/step, 12.1223 hours remaining, 3756.468750 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: 45125000 1839.3150 10640.4330 6862.6382 84.6815 -67767.3263 -726.1258 0.0000 0.0000 22026.0318 -27040.3525 311.2610 -49066.3843 -26873.1246 311.6590 -218.2941 -196.6103 310956.6819 -10.0812 -9.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45125000 LDB: ============= START OF LOAD BALANCING ============== 35509.9 LDB: ============== END OF LOAD BALANCING =============== 35509.9 LDB: =============== DONE WITH MIGRATION ================ 35509.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35510.3 LDB: Largest compute 116 load 0.039743 is 13.2% of average load 0.301002 LDB: Average compute 0.011359 is 3.8% of average load 0.301002 LDB: TIME 35510.3 LOAD: AVG 0.301002 MAX 0.327632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35510.3 LOAD: AVG 0.301002 MAX 0.327632 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35510.3 LOAD: AVG 0.301002 MAX 0.318941 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35510.3 LDB: =============== DONE WITH MIGRATION ================ 35510.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45125500 290.864 -327.338 121.618 -327.338 294.665 86.4648 121.618 86.4648 -187.512 GPRESSURE: 45125500 254.274 -153.907 213.087 -233.983 228.09 100.89 143.966 57.7161 -50.115 PRESSAVG: 45125500 32.7871 -24.8948 -16.6452 -24.8948 -8.0881 44.8826 -16.6452 44.8826 -14.7793 GPRESSAVG: 45125500 32.4996 -26.4742 -15.7388 -25.6634 -9.09031 43.7424 -19.8648 40.8853 -15.142 TIMING: 45125500 CPU: 35509.8, 0.00894554/step Wall: 35509.8, 0.00894554/step, 12.1125 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45125500 1934.3415 10412.3269 6831.7496 79.1221 -67788.3353 -492.9609 0.0000 0.0000 22098.2139 -26925.5421 312.2810 -49023.7560 -26749.9603 311.4076 132.6721 144.0831 311627.5609 3.3066 2.7558 PRESSURE: 45126000 791.357 -109.737 -256.091 -109.737 771.867 38.4281 -256.091 38.4281 769.851 GPRESSURE: 45126000 844.143 -73.3498 -206.986 -32.7513 898.557 8.972 -210.875 169.738 649.876 PRESSAVG: 45126000 18.7656 -33.4341 29.6537 -33.4341 23.737 -15.1016 29.6537 -15.1016 -27.0601 GPRESSAVG: 45126000 21.0775 -34.4622 27.8384 -34.5756 24.8446 -14.1366 31.1141 -15.8916 -27.8715 TIMING: 45126000 CPU: 35514.2, 0.00893752/step Wall: 35514.2, 0.00893752/step, 12.1004 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45126000 1829.5427 10317.8649 6864.6640 78.9594 -67875.5734 -418.5228 0.0000 0.0000 22131.7157 -27071.3496 312.7544 -49203.0653 -26892.1628 312.0742 777.6913 797.5256 309788.9241 5.1475 6.0169 PRESSURE: 45126500 62.8215 284.149 163.031 284.149 -444.654 -179.518 163.031 -179.518 -466.496 GPRESSURE: 45126500 -100.184 396.571 -137.739 236.083 -252.804 -142.054 146.809 -21.593 -470.782 PRESSAVG: 45126500 -38.9331 -40.125 39.3322 -40.125 -7.31475 -12.8769 39.3322 -12.8769 -0.209144 GPRESSAVG: 45126500 -38.9467 -41.2891 39.2809 -41.221 -5.51829 -11.8072 38.9524 -12.5265 1.36957 TIMING: 45126500 CPU: 35518.7, 0.00893149/step Wall: 35518.7, 0.00893149/step, 12.091 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45126500 1902.6321 10388.1232 6889.4727 90.2074 -67720.8317 -690.3743 0.0000 0.0000 21984.2414 -27156.5291 310.6704 -49140.7705 -26974.8299 311.6990 -282.7760 -274.5901 311234.0255 -15.4857 -14.3651 LDB: ============= START OF LOAD BALANCING ============== 35524.2 LDB: ============== END OF LOAD BALANCING =============== 35524.2 LDB: =============== DONE WITH MIGRATION ================ 35524.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35524.6 LDB: Largest compute 280 load 0.040914 is 13.6% of average load 0.299884 LDB: Average compute 0.011340 is 3.8% of average load 0.299884 LDB: TIME 35524.6 LOAD: AVG 0.299884 MAX 0.32124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35524.6 LOAD: AVG 0.299884 MAX 0.32124 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35524.6 LOAD: AVG 0.299884 MAX 0.317097 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35524.6 LDB: =============== DONE WITH MIGRATION ================ 35524.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45127000 -316.138 -13.5203 -80.8665 -13.5203 -673.506 214.725 -80.8665 214.725 -187.174 GPRESSURE: 45127000 -287.409 -4.11107 -101.662 73.5965 -529.633 282.009 -41.4277 116.6 -379.061 PRESSAVG: 45127000 -14.3493 47.8092 21.0054 47.8092 12.996 -12.3514 21.0054 -12.3514 8.75339 GPRESSAVG: 45127000 -13.3265 46.992 20.7639 47.2571 15.2596 -12.72 19.485 -11.8887 7.13444 TIMING: 45127000 CPU: 35523.2, 0.00898064/step Wall: 35523.2, 0.00898064/step, 12.1563 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45127000 1913.8549 10433.7101 6869.6985 69.4007 -67430.1528 -707.6579 0.0000 0.0000 21734.2998 -27116.8466 307.1384 -48851.1465 -26954.1858 309.8499 -392.2725 -398.7010 312692.9646 2.4667 3.0225 PRESSURE: 45127500 -718.31 -107.98 -174.498 -107.98 -10.9038 381.367 -174.498 381.367 -34.4887 GPRESSURE: 45127500 -751.564 -5.8009 -230.024 -99.8082 70.1729 213.269 -175.789 232.15 -68.8196 PRESSAVG: 45127500 -39.4507 43.9903 -7.23582 43.9903 49.8901 -7.65336 -7.23582 -7.65336 -4.46063 GPRESSAVG: 45127500 -38.8328 44.3698 -6.10579 43.3784 50.1695 -6.32913 -7.03296 -9.75145 -3.00115 TIMING: 45127500 CPU: 35527.6, 0.00884789/step Wall: 35527.6, 0.00884789/step, 11.9754 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45127500 1927.5871 10359.8751 6910.9763 77.7711 -67592.0596 -591.5398 0.0000 0.0000 22044.8046 -26862.5852 311.5263 -48907.3898 -26690.0906 311.1701 -254.5676 -250.0701 311811.2467 1.9929 2.7785 PRESSURE: 45128000 -306.208 255.012 628.384 255.012 -290.028 122.743 628.384 122.743 -48.6207 GPRESSURE: 45128000 -357.217 290.566 545.068 138.798 47.1592 133.689 525.987 97.1301 -266.683 PRESSAVG: 45128000 -72.2388 -17.8166 -39.6362 -17.8166 41.3634 23.0407 -39.6362 23.0407 4.90185 GPRESSAVG: 45128000 -74.7758 -18.5462 -39.4456 -19.1908 42.3519 21.7323 -38.2019 23.5205 4.11461 TIMING: 45128000 CPU: 35532.1, 0.0089036/step Wall: 35532.1, 0.0089036/step, 12.0495 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45128000 1924.5412 10409.0553 6881.5066 84.3343 -67403.0333 -787.3974 0.0000 0.0000 21749.0293 -27141.9640 307.3465 -48890.9933 -26966.1705 311.8414 -214.9521 -192.2470 311914.3440 -8.6579 -9.4364 PRESSURE: 45128500 -147.976 -161.848 -148.914 -161.848 -193.387 91.0432 -148.914 91.0432 -457.653 GPRESSURE: 45128500 -189.668 -350.733 3.37886 91.6913 -36.4127 2.67612 -171.573 67.8608 -513.276 PRESSAVG: 45128500 -34.9256 -1.35838 2.39751 -1.35838 14.7148 -50.5133 2.39751 -50.5133 -11.5032 GPRESSAVG: 45128500 -33.9337 -2.74476 3.89545 -3.15844 14.8709 -47.8299 1.91196 -52.9355 -11.2562 TIMING: 45128500 CPU: 35536.5, 0.00886581/step Wall: 35536.5, 0.00886581/step, 11.9972 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45128500 1834.9485 10401.6741 6858.3734 81.9095 -67465.7354 -739.5423 0.0000 0.0000 21876.4474 -27151.9247 309.1471 -49028.3722 -26979.1333 310.9183 -266.3384 -246.4522 311346.2834 -10.5713 -10.1063 LDB: ============= START OF LOAD BALANCING ============== 35538.5 LDB: ============== END OF LOAD BALANCING =============== 35538.5 LDB: =============== DONE WITH MIGRATION ================ 35538.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35538.8 LDB: Largest compute 2564 load 0.039594 is 13.1% of average load 0.301742 LDB: Average compute 0.011395 is 3.8% of average load 0.301742 LDB: TIME 35538.8 LOAD: AVG 0.301742 MAX 0.329083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35538.8 LOAD: AVG 0.301742 MAX 0.329083 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35538.8 LOAD: AVG 0.301742 MAX 0.319835 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35538.8 LDB: =============== DONE WITH MIGRATION ================ 35538.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45129000 151.229 621.262 -50.957 621.262 -549.475 293.386 -50.957 293.386 39.8842 GPRESSURE: 45129000 72.0881 352.087 258.994 851.969 -482.902 315.36 -113.911 -36.2193 76.1495 PRESSAVG: 45129000 -86.3372 62.8485 53.0296 62.8485 63.4364 -20.3868 53.0296 -20.3868 -26.4914 GPRESSAVG: 45129000 -86.1865 62.7788 51.1139 60.3853 61.1466 -21.8128 54.559 -18.6771 -25.6014 TIMING: 45129000 CPU: 35541, 0.00890766/step Wall: 35541, 0.00890766/step, 12.0526 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45129000 1918.1179 10360.2349 6822.1335 82.8714 -68100.8240 -419.0301 0.0000 0.0000 22020.6569 -27315.8395 311.1850 -49336.4964 -27142.4759 310.2839 -119.4538 -111.5549 311565.2891 -16.4641 -16.8804 PRESSURE: 45129500 158.42 232.56 126.624 232.56 92.1972 -98.6244 126.624 -98.6244 517.908 GPRESSURE: 45129500 238.48 192.555 345.458 267.137 83.223 -106.064 157.813 -128.097 467.325 PRESSAVG: 45129500 18.72 15.6223 13.3881 15.6223 -53.5875 0.897841 13.3881 0.897841 -18.1276 GPRESSAVG: 45129500 19.5346 16.3967 14.3259 17.9296 -53.5836 -0.59409 12.6583 -0.562233 -16.5945 TIMING: 45129500 CPU: 35545.4, 0.00891196/step Wall: 35545.4, 0.00891195/step, 12.0571 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45129500 1838.8173 10266.2608 6862.4667 80.6429 -67869.5375 -517.9026 0.0000 0.0000 21903.5726 -27435.6798 309.5304 -49339.2524 -27273.7742 309.6122 256.1750 263.0094 311953.3715 -17.6650 -16.8812 WRITING COORDINATES TO DCD FILE AT STEP 45130000 WRITING COORDINATES TO RESTART FILE AT STEP 45130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45130000 302.057 -292.399 64.1233 -292.399 -214.532 174.909 64.1233 174.909 -164.044 GPRESSURE: 45130000 297.111 -126.715 143.083 -145.525 -128.081 28.0643 7.01038 226.246 -174.071 PRESSAVG: 45130000 23.622 4.90583 27.94 4.90583 -50.7014 38.7245 27.94 38.7245 -15.633 GPRESSAVG: 45130000 24.2469 4.1155 27.3497 5.79883 -50.4245 41.8606 29.1045 39.8545 -17.8282 TIMING: 45130000 CPU: 35549.9, 0.00889093/step Wall: 35549.9, 0.00889093/step, 12.0275 hours remaining, 3756.468750 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: 45130000 1864.1528 10335.0888 6897.4518 98.3660 -67745.8010 -603.5737 0.0000 0.0000 21776.8957 -27377.4196 307.7403 -49154.3153 -27211.4980 308.5628 -25.5067 -1.6803 312312.8557 -14.2375 -14.6686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45130000 LDB: ============= START OF LOAD BALANCING ============== 35552.7 LDB: ============== END OF LOAD BALANCING =============== 35552.7 LDB: =============== DONE WITH MIGRATION ================ 35552.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35553.1 LDB: Largest compute 2449 load 0.040827 is 13.5% of average load 0.301392 LDB: Average compute 0.011363 is 3.8% of average load 0.301392 LDB: TIME 35553.1 LOAD: AVG 0.301392 MAX 0.32519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35553.1 LOAD: AVG 0.301392 MAX 0.32519 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35553.1 LOAD: AVG 0.301392 MAX 0.319423 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35553.1 LDB: =============== DONE WITH MIGRATION ================ 35553.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45130500 398.483 289.034 12.6293 289.034 356.947 -330.429 12.6293 -330.429 206.126 GPRESSURE: 45130500 245.473 369.542 73.5099 196.131 389.772 -321.179 -100.597 -65.6559 388.022 PRESSAVG: 45130500 37.9745 68.7606 29.0655 68.7606 -18.0609 -5.74906 29.0655 -5.74906 -26.2566 GPRESSAVG: 45130500 38.8818 68.5744 29.5763 67.0074 -18.016 -6.98457 27.8875 -2.58016 -23.1977 TIMING: 45130500 CPU: 35554.3, 0.00892381/step Wall: 35554.3, 0.00892381/step, 12.0707 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45130500 1858.8878 10351.9779 6876.9754 73.8873 -68022.7052 -584.9857 0.0000 0.0000 22003.9519 -27442.0108 310.9490 -49445.9626 -27273.9888 308.8637 320.5184 341.0892 309813.6362 -2.1143 -0.7773 PRESSURE: 45131000 -75.5015 -39.5916 239.366 -39.5916 -578.355 -404.982 239.366 -404.982 244.406 GPRESSURE: 45131000 26.5415 131.979 217.003 -47.7969 -473.431 -475.206 242.582 -568.739 123.728 PRESSAVG: 45131000 26.9964 68.2659 19.1024 68.2659 -50.8695 -53.625 19.1024 -53.625 -8.32084 GPRESSAVG: 45131000 28.6751 68.7154 18.9813 68.3814 -50.1112 -52.7856 19.7649 -54.097 -9.3184 TIMING: 45131000 CPU: 35558.8, 0.00889364/step Wall: 35558.8, 0.00889364/step, 12.0286 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45131000 1897.2287 10334.6302 6842.8605 78.9238 -67845.6124 -574.2282 0.0000 0.0000 21981.3049 -27284.8925 310.6289 -49266.1974 -27104.6407 310.5671 -136.4838 -107.7204 311309.5959 -10.7313 -10.2515 PRESSURE: 45131500 -133.884 -82.0783 333.986 -82.0783 -147.674 -22.19 333.986 -22.19 -118.707 GPRESSURE: 45131500 -220.398 -103.597 252.719 -5.58342 -79.237 -134.463 230.064 127.871 -69.7438 PRESSAVG: 45131500 -8.84215 12.1935 57.6962 12.1935 -24.8712 -0.829 57.6962 -0.829 10.7122 GPRESSAVG: 45131500 -8.80955 12.8435 56.7002 10.5554 -23.8172 -2.01427 58.5363 2.61958 11.9302 TIMING: 45131500 CPU: 35563.3, 0.00897636/step Wall: 35563.3, 0.00897636/step, 12.1393 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45131500 1857.7858 10303.0618 6863.6791 88.7967 -67719.9603 -640.9255 0.0000 0.0000 21988.0166 -27259.5459 310.7238 -49247.5624 -27091.4833 310.9033 -133.4218 -123.1264 310416.3596 -7.6670 -6.8989 LDB: ============= START OF LOAD BALANCING ============== 35567 LDB: ============== END OF LOAD BALANCING =============== 35567 LDB: =============== DONE WITH MIGRATION ================ 35567 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35567.4 LDB: Largest compute 280 load 0.038988 is 12.9% of average load 0.301187 LDB: Average compute 0.011358 is 3.8% of average load 0.301187 LDB: TIME 35567.4 LOAD: AVG 0.301187 MAX 0.322139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35567.4 LOAD: AVG 0.301187 MAX 0.322139 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35567.4 LOAD: AVG 0.301187 MAX 0.318851 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35567.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35567.4 PRESSURE: 45132000 -394.856 -299.228 -173.106 -299.228 -2.4952 -21.4512 -173.106 -21.4512 396.692 GPRESSURE: 45132000 -132.138 -237.689 -138.996 -143.929 -24.519 -144.147 -104.615 229.176 210.597 PRESSAVG: 45132000 -12.5088 32.3295 46.245 32.3295 39.4418 39.0904 46.245 39.0904 -15.1229 GPRESSAVG: 45132000 -10.5376 31.8161 45.9294 31.0997 37.7528 41.1637 44.6089 39.0485 -15.3947 TIMING: 45132000 CPU: 35567.8, 0.00899944/step Wall: 35567.8, 0.00899944/step, 12.1692 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45132000 1838.2077 10452.9924 6871.5844 79.7108 -67879.8876 -590.3218 0.0000 0.0000 22126.9204 -27100.7938 312.6867 -49227.7142 -26936.3096 311.3325 -0.2197 17.9798 311579.0543 3.9367 3.9402 PRESSURE: 45132500 80.3867 -63.2384 256.419 -63.2384 200.07 -511.843 256.419 -511.843 797.375 GPRESSURE: 45132500 109.769 169.634 151.729 -93.9295 376.543 -375.843 145.349 -359.302 652.389 PRESSAVG: 45132500 -9.03158 63.3082 -87.6103 63.3082 28.8859 108.056 -87.6103 108.056 43.7803 GPRESSAVG: 45132500 -10.3984 62.3248 -84.5132 63.269 29.2542 107.789 -85.6012 106.67 43.6595 TIMING: 45132500 CPU: 35572.3, 0.00898561/step Wall: 35572.3, 0.00898561/step, 12.1493 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45132500 1848.2103 10359.9568 6862.3173 83.5829 -67841.3397 -545.1353 0.0000 0.0000 22035.9863 -27196.4215 311.4016 -49232.4078 -27023.0388 311.7679 359.2773 379.5669 310485.7383 21.2116 20.8384 PRESSURE: 45133000 709.573 254.016 2.37694 254.016 -379.221 121.415 2.37694 121.415 -143.39 GPRESSURE: 45133000 789.855 164 254.666 78.8818 -409.746 2.93223 -163.479 411.374 -150.846 PRESSAVG: 45133000 26.3482 20.2357 -30.7712 20.2357 11.572 55.7689 -30.7712 55.7689 2.59687 GPRESSAVG: 45133000 25.9255 20.3467 -31.3243 19.739 10.4235 53.3479 -30.9354 56.5685 2.49791 TIMING: 45133000 CPU: 35576.8, 0.00904781/step Wall: 35576.8, 0.00904781/step, 12.2321 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45133000 1825.0153 10316.7077 6863.1807 81.3739 -67680.2816 -688.3622 0.0000 0.0000 22041.9505 -27240.4157 311.4859 -49282.3662 -27062.1074 309.9887 62.3206 76.4212 311612.5155 13.5057 12.9490 LDB: ============= START OF LOAD BALANCING ============== 35581.4 LDB: ============== END OF LOAD BALANCING =============== 35581.4 LDB: =============== DONE WITH MIGRATION ================ 35581.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35581.8 LDB: Largest compute 118 load 0.037770 is 12.5% of average load 0.301541 LDB: Average compute 0.011364 is 3.8% of average load 0.301541 LDB: TIME 35581.8 LOAD: AVG 0.301541 MAX 0.323965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35581.8 LOAD: AVG 0.301541 MAX 0.323965 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35581.8 LOAD: AVG 0.301541 MAX 0.31816 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35581.8 LDB: =============== DONE WITH MIGRATION ================ 35581.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45133500 -111.619 -132.733 95.687 -132.733 -179.74 86.4618 95.687 86.4618 70.0339 GPRESSURE: 45133500 -66.315 70.154 196.453 -272.177 -269.37 21.2121 109.369 104.311 185.503 PRESSAVG: 45133500 -7.32069 50.8642 -33.754 50.8642 7.18072 12.989 -33.754 12.989 14.1683 GPRESSAVG: 45133500 -10.3525 51.0213 -32.8628 49.3764 9.82786 12.1092 -35.2164 13.0333 12.6942 TIMING: 45133500 CPU: 35581.3, 0.00903874/step Wall: 35581.3, 0.00903874/step, 12.2186 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45133500 1865.5237 10346.0051 6876.8015 82.7358 -67687.0177 -636.1765 0.0000 0.0000 22114.3921 -27037.7360 312.5096 -49152.1281 -26870.0525 310.9047 -73.7750 -50.0608 311205.9243 4.6761 4.0565 PRESSURE: 45134000 182.017 -342.079 -302.534 -342.079 700.81 -40.7278 -302.534 -40.7278 643.136 GPRESSURE: 45134000 307.821 -272.534 -274.336 -141.172 810.727 -94.4137 -178.484 -338.827 499.407 PRESSAVG: 45134000 66.1692 -25.2178 -13.0454 -25.2178 -46.3654 11.5488 -13.0454 11.5488 7.02006 GPRESSAVG: 45134000 65.2397 -27.0537 -12.679 -24.6246 -46.5548 9.28896 -11.6379 11.8313 7.12281 TIMING: 45134000 CPU: 35585.8, 0.00902987/step Wall: 35585.8, 0.00902987/step, 12.2054 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45134000 1869.4772 10250.2283 6792.9812 73.1517 -68004.3340 -525.3357 0.0000 0.0000 22223.3755 -27320.4559 314.0497 -49543.8313 -27144.4147 310.4383 508.6545 539.3184 311171.1010 8.9413 8.6026 PRESSURE: 45134500 26.4947 -106.976 76.8775 -106.976 85.5519 213.102 76.8775 213.102 -167.279 GPRESSURE: 45134500 70.8079 -286.651 159.782 -111.749 107.388 182.934 -12.2484 173.46 -149.799 PRESSAVG: 45134500 -16.1901 43.3224 -37.8821 43.3224 22.5416 -6.23931 -37.8821 -6.23931 -2.75223 GPRESSAVG: 45134500 -17.1161 43.0145 -36.8955 42.3828 23.5071 -6.43624 -36.3737 -4.33983 -3.96778 TIMING: 45134500 CPU: 35590.3, 0.00898395/step Wall: 35590.3, 0.00898395/step, 12.1421 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45134500 1820.3000 10368.7672 6840.3185 82.7456 -67666.2021 -664.0798 0.0000 0.0000 21884.7848 -27333.3657 309.2649 -49218.1505 -27161.6627 310.4479 -18.4106 9.4657 311446.5178 1.1998 0.8077 LDB: ============= START OF LOAD BALANCING ============== 35595.8 LDB: ============== END OF LOAD BALANCING =============== 35595.8 LDB: =============== DONE WITH MIGRATION ================ 35595.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35596.2 LDB: Largest compute 280 load 0.042198 is 14.0% of average load 0.300763 LDB: Average compute 0.011338 is 3.8% of average load 0.300763 LDB: TIME 35596.2 LOAD: AVG 0.300763 MAX 0.322175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35596.2 LOAD: AVG 0.300763 MAX 0.322175 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35596.2 LOAD: AVG 0.300763 MAX 0.318695 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35596.2 LDB: =============== DONE WITH MIGRATION ================ 35596.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45135000 WRITING COORDINATES TO RESTART FILE AT STEP 45135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45135000 -447.733 -198.063 -79.8378 -198.063 176.359 458.67 -79.8378 458.67 -120.849 GPRESSURE: 45135000 -288.55 11.7763 -142.094 -128.666 18.2038 400.28 -177.367 376.342 -4.61551 PRESSAVG: 45135000 31.8481 -46.2209 -34.0151 -46.2209 -44.7365 57.831 -34.0151 57.831 8.52941 GPRESSAVG: 45135000 29.721 -47.0771 -35.4206 -46.7811 -44.537 58.8311 -37.0985 59.6092 10.3112 TIMING: 45135000 CPU: 35594.8, 0.00909198/step Wall: 35594.8, 0.00909198/step, 12.2868 hours remaining, 3756.468750 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: 45135000 1882.2016 10257.6644 6830.8089 86.0612 -67648.1469 -663.0012 0.0000 0.0000 21880.1499 -27374.2620 309.1994 -49254.4119 -27201.1683 310.7506 -130.7409 -91.6541 311420.5046 -1.4530 -1.5016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45135000 PRESSURE: 45135500 -30.7058 312.325 -201.71 312.325 -258.381 43.7219 -201.71 43.7219 -68.6826 GPRESSURE: 45135500 -1.32279 219.289 -189.773 100.983 -250.513 198.708 -219.861 8.32444 -91.6435 PRESSAVG: 45135500 28.9208 -44.7264 -14.1986 -44.7264 27.0854 109.549 -14.1986 109.549 16.6672 GPRESSAVG: 45135500 30.1045 -44.3633 -14.8257 -42.9714 28.3794 109.771 -12.393 109.992 17.3348 TIMING: 45135500 CPU: 35599.4, 0.00906109/step Wall: 35599.4, 0.00906109/step, 12.2438 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45135500 1891.2137 10343.1064 6861.6551 75.7301 -67647.8613 -598.3695 0.0000 0.0000 21828.7285 -27245.7970 308.4728 -49074.5255 -27065.3480 309.4391 -119.2566 -114.4931 312436.4144 24.2245 25.2729 PRESSURE: 45136000 335.325 -3.1323 -348.701 -3.1323 -457.865 -26.9862 -348.701 -26.9862 40.2867 GPRESSURE: 45136000 161.525 -90.1915 -254.218 -48.5949 -352.703 -83.6231 -176.795 112.171 112.028 PRESSAVG: 45136000 1.51345 4.93183 -44.3071 4.93183 28.545 56.5479 -44.3071 56.5479 25.223 GPRESSAVG: 45136000 0.680332 4.18904 -44.0458 5.02977 28.2227 57.0692 -44.654 59.084 24.8268 TIMING: 45136000 CPU: 35603.9, 0.00896781/step Wall: 35603.9, 0.00896781/step, 12.1165 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45136000 1884.3622 10346.0647 6826.5382 88.9100 -68051.5256 -503.7524 0.0000 0.0000 21961.3630 -27448.0401 310.3471 -49409.4030 -27273.9658 311.0927 -27.4176 -26.3835 310039.5170 18.4272 17.9099 PRESSURE: 45136500 717.866 -82.6069 166.56 -82.6069 -221.261 33.7282 166.56 33.7282 -395.83 GPRESSURE: 45136500 551.403 -13.9008 280.933 -56.3759 -215.448 -4.38081 118.591 3.49755 -218.811 PRESSAVG: 45136500 59.5912 24.568 -27.1649 24.568 -44.1562 25.2567 -27.1649 25.2567 10.5343 GPRESSAVG: 45136500 60.3831 25.456 -29.0506 23.6049 -42.8059 23.3645 -26.0167 24.8793 11.4431 TIMING: 45136500 CPU: 35608.3, 0.00891689/step Wall: 35608.3, 0.00891689/step, 12.0465 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45136500 1833.9068 10377.7372 6832.2127 89.7380 -68051.5083 -573.6876 0.0000 0.0000 21923.7346 -27567.8666 309.8154 -49491.6012 -27404.9156 309.4039 33.5914 39.0481 311624.9686 8.6564 9.6734 LDB: ============= START OF LOAD BALANCING ============== 35610.3 LDB: ============== END OF LOAD BALANCING =============== 35610.3 LDB: =============== DONE WITH MIGRATION ================ 35610.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35610.6 LDB: Largest compute 280 load 0.040529 is 13.5% of average load 0.300302 LDB: Average compute 0.011330 is 3.8% of average load 0.300302 LDB: TIME 35610.6 LOAD: AVG 0.300302 MAX 0.318616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35610.6 LOAD: AVG 0.300302 MAX 0.318616 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35610.6 LOAD: AVG 0.300302 MAX 0.318249 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35610.6 LDB: =============== DONE WITH MIGRATION ================ 35610.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45137000 -17.3879 -330.687 71.2224 -330.687 542.42 -221.32 71.2224 -221.32 220.625 GPRESSURE: 45137000 63.6399 -258.088 -11.7853 -87.9225 522.055 -202.962 -216.196 -192.537 111.297 PRESSAVG: 45137000 36.3493 -16.9949 -56.1031 -16.9949 -50.9718 -25.3149 -56.1031 -25.3149 -7.70975 GPRESSAVG: 45137000 36.8842 -14.9617 -56.7079 -18.577 -52.2819 -24.28 -56.6549 -22.0396 -7.43975 TIMING: 45137000 CPU: 35612.8, 0.00899731/step Wall: 35612.8, 0.00899731/step, 12.1539 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45137000 1832.6998 10368.8468 6846.4687 79.3209 -67920.9313 -513.9488 0.0000 0.0000 22054.9458 -27252.5981 311.6696 -49307.5439 -27086.7499 310.9231 248.5524 232.3309 308917.7129 -7.4441 -7.6125 PRESSURE: 45137500 -279.947 96.3579 168.74 96.3579 -585.064 -209.589 168.74 -209.589 -192.875 GPRESSURE: 45137500 -239.729 102.228 135.679 -104.51 -555.295 -43.4773 140.864 -37.4467 -250.056 PRESSAVG: 45137500 -24.0789 -54.2125 12.108 -54.2125 15.6815 -20.461 12.108 -20.461 6.82807 GPRESSAVG: 45137500 -23.2716 -55.9588 13.5085 -54.5261 15.3106 -20.1334 11.3435 -20.1347 6.4323 TIMING: 45137500 CPU: 35617.3, 0.00900899/step Wall: 35617.3, 0.00900899/step, 12.1684 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45137500 1881.5841 10383.5419 6851.1238 74.0870 -67393.9176 -832.8602 0.0000 0.0000 21900.7907 -27135.6503 309.4911 -49036.4410 -26965.3419 311.3632 -352.6288 -348.3601 310963.9022 -0.5231 -0.5096 PRESSURE: 45138000 284.467 246.724 192.779 246.724 312.401 66.5085 192.779 66.5085 443.751 GPRESSURE: 45138000 243.194 313.539 333.144 177.457 285.202 101.436 3.83886 241.024 539.004 PRESSAVG: 45138000 -12.2134 28.4263 21.4026 28.4263 -27.9785 -33.4063 21.4026 -33.4063 3.87687 GPRESSAVG: 45138000 -11.9258 27.3303 19.5105 29.5404 -28.7662 -33.5422 21.1497 -31.7411 2.92059 TIMING: 45138000 CPU: 35621.9, 0.00906126/step Wall: 35621.9, 0.00906127/step, 12.2377 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45138000 1853.6884 10369.5697 6858.4651 78.5672 -67443.6431 -655.7083 0.0000 0.0000 21858.1824 -27080.8786 308.8890 -48939.0610 -26914.7949 311.0478 346.8730 355.7996 312340.3943 -12.1050 -12.5905 LDB: ============= START OF LOAD BALANCING ============== 35624.7 LDB: ============== END OF LOAD BALANCING =============== 35624.7 LDB: =============== DONE WITH MIGRATION ================ 35624.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35625.1 LDB: Largest compute 280 load 0.042249 is 14.1% of average load 0.300122 LDB: Average compute 0.011322 is 3.8% of average load 0.300122 LDB: TIME 35625.1 LOAD: AVG 0.300122 MAX 0.333271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35625.1 LOAD: AVG 0.300122 MAX 0.333271 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35625.1 LOAD: AVG 0.300122 MAX 0.318119 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35625.1 LDB: =============== DONE WITH MIGRATION ================ 35625.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45138500 65.3663 -148.881 -223.961 -148.881 69.3291 115.993 -223.961 115.993 125.889 GPRESSURE: 45138500 31.7802 -72.0054 -224.87 -50.7818 40.9213 -2.21842 -311.904 -93.7575 187.796 PRESSAVG: 45138500 0.948926 -20.7817 -52.9476 -20.7817 25.5605 -15.9985 -52.9476 -15.9985 15.0453 GPRESSAVG: 45138500 1.86664 -20.667 -51.2966 -20.0272 22.6814 -17.2412 -52.4559 -17.9386 15.3536 TIMING: 45138500 CPU: 35626.4, 0.00904123/step Wall: 35626.4, 0.00904123/step, 12.2094 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45138500 1860.1648 10384.5686 6852.7986 96.7718 -67432.4106 -739.8574 0.0000 0.0000 22013.6809 -26964.2832 311.0864 -48977.9641 -26787.2672 311.8899 86.8616 86.8325 310940.3824 13.8516 13.3005 PRESSURE: 45139000 -717.787 65.7446 32.5948 65.7446 327.88 186.661 32.5948 186.661 -121.633 GPRESSURE: 45139000 -558.496 -53.7594 139.517 -28.4808 372.848 78.6637 -254.268 202.589 -250.187 PRESSAVG: 45139000 42.886 13.131 -37.4877 13.131 -2.32523 5.98254 -37.4877 5.98254 -8.78951 GPRESSAVG: 45139000 41.5983 13.5667 -35.8042 13.8729 -1.68905 5.92186 -36.3228 5.21489 -10.5161 TIMING: 45139000 CPU: 35630.9, 0.00896131/step Wall: 35630.9, 0.00896131/step, 12.1003 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45139000 1849.9036 10407.2830 6805.9781 76.8266 -67406.9618 -884.7767 0.0000 0.0000 21832.4361 -27319.3111 308.5252 -49151.7472 -27155.8907 311.1036 -170.5135 -145.2785 311524.9168 10.5904 9.7977 PRESSURE: 45139500 -494.065 -143.011 -180.337 -143.011 -345.416 127.002 -180.337 127.002 -493.617 GPRESSURE: 45139500 -254.611 -160.533 -169.201 -173.57 -443.714 105.822 -26.943 86.0716 -579.224 PRESSAVG: 45139500 -5.21311 -15.1255 -99.0766 -15.1255 27.0717 -9.24115 -99.0766 -9.24115 52.8124 GPRESSAVG: 45139500 -6.02971 -14.9872 -100.031 -15.5383 25.8131 -9.89979 -98.0601 -8.97522 51.661 TIMING: 45139500 CPU: 35635.4, 0.00908405/step Wall: 35635.4, 0.00908405/step, 12.2647 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45139500 1869.1092 10352.4583 6841.2115 80.3474 -67499.8078 -840.9262 0.0000 0.0000 21910.5394 -27287.0683 309.6289 -49197.6077 -27112.3098 309.8002 -444.3663 -425.8500 311207.8005 24.8903 23.8148 LDB: ============= START OF LOAD BALANCING ============== 35639.2 LDB: ============== END OF LOAD BALANCING =============== 35639.2 LDB: =============== DONE WITH MIGRATION ================ 35639.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35639.5 LDB: Largest compute 280 load 0.042478 is 14.1% of average load 0.300861 LDB: Average compute 0.011362 is 3.8% of average load 0.300861 LDB: TIME 35639.5 LOAD: AVG 0.300861 MAX 0.324177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35639.5 LOAD: AVG 0.300861 MAX 0.324177 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35639.5 LOAD: AVG 0.300861 MAX 0.318444 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35639.5 LDB: =============== DONE WITH MIGRATION ================ 35639.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45140000 WRITING COORDINATES TO RESTART FILE AT STEP 45140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45140000 -191.436 314.762 105.837 314.762 -177.896 -217.591 105.837 -217.591 -76.7783 GPRESSURE: 45140000 -133.061 291.268 43.0878 427.754 -173.844 -231.444 21.8585 -191.78 -53.8085 PRESSAVG: 45140000 -28.2145 -12.492 -24.4548 -12.492 11.5642 -13.6305 -24.4548 -13.6305 -25.3448 GPRESSAVG: 45140000 -27.2583 -12.737 -24.7125 -13.0996 11.9702 -11.9011 -24.297 -14.7026 -25.6873 TIMING: 45140000 CPU: 35639.9, 0.00906395/step Wall: 35639.9, 0.00906395/step, 12.2363 hours remaining, 3756.468750 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: 45140000 1928.7724 10380.4407 6863.6809 76.9274 -67428.6467 -807.6791 0.0000 0.0000 21948.9856 -27037.5188 310.1722 -48986.5044 -26860.6845 311.1961 -148.7035 -120.2378 312439.7152 -13.9984 -13.6585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45140000 PRESSURE: 45140500 -181.801 -130.63 30.5381 -130.63 409.267 85.8381 30.5381 85.8381 43.6536 GPRESSURE: 45140500 -183.844 108.92 -10.3566 -115.917 421.403 157.129 177.44 116.079 124.286 PRESSAVG: 45140500 5.22364 57.3065 -79.9668 57.3065 -34.8319 6.50003 -79.9668 6.50003 3.97824 GPRESSAVG: 45140500 3.59094 56.9418 -79.3632 56.1532 -35.9763 7.28407 -79.699 5.85482 5.59112 TIMING: 45140500 CPU: 35644.4, 0.00896006/step Wall: 35644.4, 0.00896006/step, 12.0948 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45140500 1832.5879 10394.7190 6834.9752 81.2694 -67724.9530 -490.0269 0.0000 0.0000 22071.7868 -26999.6417 311.9076 -49071.4284 -26821.6286 312.0190 90.3730 120.6149 311017.1941 -8.5434 -8.9314 PRESSURE: 45141000 220.238 -15.2782 254.038 -15.2782 -217.713 -603.263 254.038 -603.263 174.765 GPRESSURE: 45141000 210.42 -79.5547 252.113 1.28042 -168.754 -483.048 360.348 -365.543 200.152 PRESSAVG: 45141000 -17.3882 45.6821 -38.5533 45.6821 48.8621 -16.9705 -38.5533 -16.9705 1.41719 GPRESSAVG: 45141000 -18.1558 45.3345 -38.4899 46.2443 49.5965 -16.3797 -39.9331 -16.9453 1.86903 TIMING: 45141000 CPU: 35648.9, 0.00903143/step Wall: 35648.9, 0.00903144/step, 12.1899 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45141000 1844.5121 10237.2432 6858.2444 82.7241 -67572.1337 -644.6259 0.0000 0.0000 22178.7304 -27015.3054 313.4188 -49194.0358 -26834.1758 311.1915 59.0964 80.6061 310569.2604 10.9637 11.1032 LDB: ============= START OF LOAD BALANCING ============== 35653.6 LDB: ============== END OF LOAD BALANCING =============== 35653.6 LDB: =============== DONE WITH MIGRATION ================ 35653.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35654 LDB: Largest compute 2540 load 0.039089 is 13.0% of average load 0.301322 LDB: Average compute 0.011341 is 3.8% of average load 0.301322 LDB: TIME 35654 LOAD: AVG 0.301322 MAX 0.334124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35654 LOAD: AVG 0.301322 MAX 0.334124 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35654 LOAD: AVG 0.301322 MAX 0.31898 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35654 LDB: =============== DONE WITH MIGRATION ================ 35654 Info: useSync: 1 useProxySync: 0 PRESSURE: 45141500 295.976 325.859 39.992 325.859 -75.9612 195.217 39.992 195.217 1.51683 GPRESSURE: 45141500 230.055 357.161 -56.864 155.838 -89.178 321.361 -5.90592 129.772 65.3015 PRESSAVG: 45141500 10.5681 44.9335 20.4009 44.9335 -8.83134 19.2335 20.4009 19.2335 10.4294 GPRESSAVG: 45141500 12.7446 45.081 21.2532 43.908 -8.7696 19.0731 23.1822 19.7341 10.0458 TIMING: 45141500 CPU: 35653.4, 0.00904625/step Wall: 35653.4, 0.00904625/step, 12.2087 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45141500 1912.4045 10402.8659 6847.4484 86.3929 -67684.7249 -623.5548 0.0000 0.0000 22013.6089 -27045.5590 311.0854 -49059.1679 -26876.5388 311.1478 73.8440 68.7260 310876.2134 4.0554 4.6736 PRESSURE: 45142000 283.008 86.8264 -225.568 86.8264 -255.549 408.108 -225.568 408.108 -368.447 GPRESSURE: 45142000 393.397 14.3214 -117.692 -9.41542 -249.821 473.219 -200.097 334.583 -393.098 PRESSAVG: 45142000 22.9296 8.39174 -31.207 8.39174 -52.6699 24.0924 -31.207 24.0924 1.75655 GPRESSAVG: 45142000 24.0598 8.90404 -31.5141 8.74084 -52.0356 25.6638 -29.6386 22.3812 1.47271 TIMING: 45142000 CPU: 35657.9, 0.00884941/step Wall: 35657.9, 0.00884941/step, 11.9418 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45142000 1872.9861 10356.3937 6831.1928 82.7210 -67441.7476 -844.1428 0.0000 0.0000 22246.5162 -26896.0806 314.3768 -49142.5968 -26723.5900 310.8816 -113.6626 -83.1740 311652.4980 -9.3279 -8.8344 PRESSURE: 45142500 69.7598 113.334 -70.3897 113.334 195.497 287.138 -70.3897 287.138 595.744 GPRESSURE: 45142500 243.88 112.148 40.2126 -66.0573 126.865 324.214 46.1182 57.9625 492.458 PRESSAVG: 45142500 13.1863 -48.3198 -48.1832 -48.3198 -33.5852 -7.93406 -48.1832 -7.93406 -28.5541 GPRESSAVG: 45142500 11.9478 -46.9552 -48.3001 -49.2926 -34.6857 -8.80288 -47.9804 -9.27537 -29.3487 TIMING: 45142500 CPU: 35662.3, 0.00888845/step Wall: 35662.3, 0.00888845/step, 11.9932 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45142500 1911.8869 10335.2898 6820.6249 93.8987 -67693.4441 -597.5124 0.0000 0.0000 21995.2929 -27133.9634 310.8266 -49129.2562 -26969.7875 310.9339 287.0002 287.7344 311297.9848 -16.3177 -17.3622 LDB: ============= START OF LOAD BALANCING ============== 35667.8 LDB: ============== END OF LOAD BALANCING =============== 35667.8 LDB: =============== DONE WITH MIGRATION ================ 35667.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35668.2 LDB: Largest compute 2540 load 0.038740 is 12.9% of average load 0.300041 LDB: Average compute 0.011342 is 3.8% of average load 0.300041 LDB: TIME 35668.2 LOAD: AVG 0.300041 MAX 0.327286 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35668.2 LOAD: AVG 0.300041 MAX 0.327286 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35668.2 LOAD: AVG 0.300041 MAX 0.317 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35668.2 LDB: =============== DONE WITH MIGRATION ================ 35668.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45143000 144.814 137.762 -266.233 137.762 -308.365 144.201 -266.233 144.201 -118.524 GPRESSURE: 45143000 45.2842 43.1573 -357.23 285.878 -257.679 217.59 -306.901 176.708 -91.8556 PRESSAVG: 45143000 66.7886 8.6147 -64.7139 8.6147 10.8314 -1.91051 -64.7139 -1.91051 -24.7842 GPRESSAVG: 45143000 66.8112 11.2395 -67.2396 7.7031 10.8639 -1.39655 -64.6106 -2.78592 -25.1161 TIMING: 45143000 CPU: 35666.8, 0.00894674/step Wall: 35666.8, 0.00894674/step, 12.0706 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45143000 1860.4941 10395.1918 6864.6218 86.1118 -67371.3857 -858.5623 0.0000 0.0000 21931.4545 -27092.0740 309.9245 -49023.5285 -26923.3760 310.8072 -94.0248 -101.4169 311879.4398 17.6119 17.5197 PRESSURE: 45143500 -190.289 250.016 -200.876 250.016 561.594 -360.811 -200.876 -360.811 -85.4717 GPRESSURE: 45143500 -251.543 225.483 -288.328 178.245 637.534 -249.473 -12.4396 -136.041 -69.8233 PRESSAVG: 45143500 91.0668 11.6151 -11.8333 11.6151 -34.0729 33.7175 -11.8333 33.7175 11.4585 GPRESSAVG: 45143500 91.4392 9.82289 -11.5117 11.4267 -35.095 34.9719 -11.9683 34.2873 11.005 TIMING: 45143500 CPU: 35671.2, 0.00890367/step Wall: 35671.2, 0.00890367/step, 12.0113 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45143500 1866.6186 10252.7030 6888.8806 77.6458 -67523.7436 -621.7392 0.0000 0.0000 22126.9634 -26932.6715 312.6873 -49059.6349 -26757.7561 311.5556 95.2779 105.3892 312463.7741 22.8174 22.4498 PRESSURE: 45144000 482.289 -300.995 484.994 -300.995 87.2226 79.5823 484.994 79.5823 -368.882 GPRESSURE: 45144000 607.092 -95.1602 580.601 -161.065 -139.676 113.669 443.119 117.679 -205.171 PRESSAVG: 45144000 77.839 5.63826 10.1925 5.63826 -70.7833 -38.4356 10.1925 -38.4356 11.9807 GPRESSAVG: 45144000 79.9257 4.73407 8.54392 6.69299 -71.3084 -41.2891 10.2025 -38.1232 12.6259 TIMING: 45144000 CPU: 35675.7, 0.00889274/step Wall: 35675.7, 0.00889274/step, 11.9953 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45144000 1830.3058 10218.7849 6880.5629 69.2978 -67371.5434 -821.9783 0.0000 0.0000 22157.3334 -27037.2369 313.1165 -49194.5704 -26859.1734 310.6151 66.8766 87.4150 311860.5317 6.3454 7.0811 PRESSURE: 45144500 364.756 -35.155 -206.635 -35.155 -69.2925 -233.454 -206.635 -233.454 -352.372 GPRESSURE: 45144500 402.195 66.695 -181.666 -72.2373 -51.9655 -23.7828 -229.559 -329.86 -377.916 PRESSAVG: 45144500 21.5844 -24.0566 -2.79202 -24.0566 -16.602 0.380459 -2.79202 0.380459 -24.6111 GPRESSAVG: 45144500 23.9783 -22.552 -2.5211 -24.3486 -15.2877 2.09546 -5.72547 1.28144 -23.357 TIMING: 45144500 CPU: 35680.1, 0.00890911/step Wall: 35680.1, 0.00890911/step, 12.0162 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45144500 1890.4237 10344.3418 6856.5886 100.2359 -67726.7967 -572.7863 0.0000 0.0000 21937.1403 -27170.8527 310.0048 -49107.9930 -26998.0178 310.5664 -18.9694 -9.2288 311428.2762 -6.5429 -4.8888 LDB: ============= START OF LOAD BALANCING ============== 35682.1 LDB: ============== END OF LOAD BALANCING =============== 35682.1 LDB: =============== DONE WITH MIGRATION ================ 35682.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35682.5 LDB: Largest compute 2506 load 0.036188 is 12.0% of average load 0.301231 LDB: Average compute 0.011357 is 3.8% of average load 0.301231 LDB: TIME 35682.5 LOAD: AVG 0.301231 MAX 0.32435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35682.5 LOAD: AVG 0.301231 MAX 0.32435 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35682.5 LOAD: AVG 0.301231 MAX 0.318753 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35682.5 LDB: =============== DONE WITH MIGRATION ================ 35682.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45145000 WRITING COORDINATES TO RESTART FILE AT STEP 45145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45145000 101.844 -163.209 -58.3656 -163.209 377.67 21.5625 -58.3656 21.5625 486.56 GPRESSURE: 45145000 131.827 -368.899 -63.2572 113.515 384.752 68.0771 -51.8002 -37.2196 425.094 PRESSAVG: 45145000 29.5853 -7.1314 -18.3932 -7.1314 -44.3413 32.6724 -18.3932 32.6724 33.5575 GPRESSAVG: 45145000 29.4851 -8.20354 -19.6469 -6.36114 -41.1753 31.1976 -18.5443 33.4193 32.8362 TIMING: 45145000 CPU: 35684.6, 0.00897457/step Wall: 35684.6, 0.00897457/step, 12.1032 hours remaining, 3756.468750 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: 45145000 1863.9911 10383.3830 6871.7220 84.1110 -67789.2801 -690.5380 0.0000 0.0000 21861.5416 -27415.0694 308.9365 -49276.6110 -27250.2432 309.9437 322.0248 313.8908 311697.5341 6.2671 7.0487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45145000 PRESSURE: 45145500 152.923 164.876 277.054 164.876 213.201 126.221 277.054 126.221 235.572 GPRESSURE: 45145500 99.3525 225.527 325.523 287.393 242.182 239.408 393.86 280.155 292.143 PRESSAVG: 45145500 24.99 7.46594 -32.0652 7.46594 -39.8777 5.37066 -32.0652 5.37066 8.4142 GPRESSAVG: 45145500 24.1136 7.88276 -34.3451 7.4324 -40.4782 6.19495 -30.8737 7.07853 7.4447 TIMING: 45145500 CPU: 35689.1, 0.0088499/step Wall: 35689.1, 0.0088499/step, 11.9338 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45145500 1885.0098 10396.2627 6823.6403 75.4001 -68056.1838 -511.7573 0.0000 0.0000 21797.5194 -27590.1089 308.0318 -49387.6283 -27422.9966 310.2405 200.5652 211.2258 311185.6787 -2.1578 -2.9733 PRESSURE: 45146000 608.371 -122.333 -47.8816 -122.333 406.138 -325.813 -47.8816 -325.813 -467.563 GPRESSURE: 45146000 541.817 -49.9499 -97.9442 -132.565 386.23 -261.328 -81.1801 -27.0927 -359.233 PRESSAVG: 45146000 -21.6614 3.81107 59.5263 3.81107 -32.7786 67.0019 59.5263 67.0019 38.5201 GPRESSAVG: 45146000 -21.4353 4.68133 58.6238 2.07428 -33.9274 66.2929 59.6904 68.3289 38.448 TIMING: 45146000 CPU: 35693.5, 0.00878588/step Wall: 35693.5, 0.00878587/step, 11.8463 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45146000 1847.6780 10464.0884 6842.9102 81.8827 -67905.4216 -591.2560 0.0000 0.0000 21930.4459 -27329.6724 309.9102 -49260.1184 -27160.7378 309.1810 182.3156 189.6048 311351.4968 -5.3066 -5.6382 LDB: ============= START OF LOAD BALANCING ============== 35696.3 LDB: ============== END OF LOAD BALANCING =============== 35696.3 LDB: =============== DONE WITH MIGRATION ================ 35696.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35696.6 LDB: Largest compute 280 load 0.041401 is 13.8% of average load 0.299924 LDB: Average compute 0.011339 is 3.8% of average load 0.299924 LDB: TIME 35696.6 LOAD: AVG 0.299924 MAX 0.327022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35696.6 LOAD: AVG 0.299924 MAX 0.327022 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35696.6 LOAD: AVG 0.299924 MAX 0.317194 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35696.6 LDB: =============== DONE WITH MIGRATION ================ 35696.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45146500 -370.465 9.57169 -376.117 9.57169 -108.052 -207.462 -376.117 -207.462 -158.765 GPRESSURE: 45146500 -326.355 150.616 -421.081 182.67 -109.293 -143.427 -284.066 11.7045 -192.013 PRESSAVG: 45146500 98.6183 -50.3865 35.9077 -50.3865 -78.837 67.0221 35.9077 67.0221 -29.5753 GPRESSAVG: 45146500 98.0318 -49.007 33.5512 -50.1538 -78.692 68.7904 34.3504 63.2105 -29.8843 TIMING: 45146500 CPU: 35697.9, 0.00894966/step Wall: 35697.9, 0.00894966/step, 12.0659 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45146500 1810.8022 10541.7526 6810.5694 90.4055 -67641.6010 -747.5300 0.0000 0.0000 22113.3690 -27022.2322 312.4952 -49135.6012 -26843.6952 311.9846 -212.4276 -209.2203 311677.9392 -3.2646 -3.5148 PRESSURE: 45147000 -286.798 -241.89 40.3985 -241.89 -98.9632 -164.192 40.3985 -164.192 40.2341 GPRESSURE: 45147000 -99.5308 -142.054 -38.0721 -164.421 -341.241 -109.843 -161.146 -159.415 108.794 PRESSAVG: 45147000 95.4677 -1.95176 51.55 -1.95176 -65.2809 -76.0586 51.55 -76.0586 10.519 GPRESSAVG: 45147000 95.6008 -4.50275 52.2474 -2.33078 -65.4409 -76.2699 50.0953 -75.7312 9.92287 TIMING: 45147000 CPU: 35702.4, 0.00889931/step Wall: 35702.4, 0.00889932/step, 11.9968 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45147000 1866.5699 10306.0118 6857.8399 75.5746 -67910.0515 -586.7339 0.0000 0.0000 22083.5479 -27307.2413 312.0738 -49390.7892 -27136.1358 310.8238 -115.1756 -110.6595 311599.0442 13.5686 13.3609 PRESSURE: 45147500 132.276 159.257 -77.7219 159.257 -808.955 170.163 -77.7219 170.163 -541.544 GPRESSURE: 45147500 -51.7801 -38.3259 -116.083 126.332 -641.548 109.63 -347.498 79.1449 -488.231 PRESSAVG: 45147500 20.0009 15.779 -31.483 15.779 -79.2871 22.2507 -31.483 22.2507 -12.9035 GPRESSAVG: 45147500 16.9897 14.5578 -33.2533 13.9422 -79.2244 21.1307 -30.9104 22.6003 -12.8224 TIMING: 45147500 CPU: 35706.8, 0.00891523/step Wall: 35706.8, 0.00891523/step, 12.017 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45147500 1861.2053 10573.5092 6805.3293 91.6724 -67751.0686 -844.3203 0.0000 0.0000 21701.2825 -27562.3902 306.6718 -49263.6727 -27399.2522 308.9951 -406.0745 -393.8529 310692.2971 -24.0633 -25.0190 LDB: ============= START OF LOAD BALANCING ============== 35710.6 LDB: ============== END OF LOAD BALANCING =============== 35710.6 LDB: =============== DONE WITH MIGRATION ================ 35710.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35710.9 LDB: Largest compute 280 load 0.039888 is 13.3% of average load 0.300768 LDB: Average compute 0.011366 is 3.8% of average load 0.300768 LDB: TIME 35710.9 LOAD: AVG 0.300768 MAX 0.322311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35710.9 LOAD: AVG 0.300768 MAX 0.322311 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35710.9 LOAD: AVG 0.300768 MAX 0.318254 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35710.9 LDB: =============== DONE WITH MIGRATION ================ 35710.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45148000 -302.005 -436.13 57.6982 -436.13 44.7132 181.127 57.6982 181.127 -161.965 GPRESSURE: 45148000 -217.558 -510.082 65.1363 -539.986 -94.4435 94.0801 160.056 213.309 -56.6909 PRESSAVG: 45148000 -0.653486 77.899 -55.734 77.899 -93.1468 15.7847 -55.734 15.7847 0.040923 GPRESSAVG: 45148000 0.190712 77.7865 -56.4612 76.1953 -92.9943 16.529 -54.045 15.6104 0.443346 TIMING: 45148000 CPU: 35711.3, 0.00895296/step Wall: 35711.3, 0.00895296/step, 12.0666 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45148000 1859.7111 10209.7224 6832.7926 87.9844 -67859.7254 -693.8665 0.0000 0.0000 21948.6080 -27614.7733 310.1669 -49563.3813 -27437.9218 309.5215 -139.7522 -122.8974 310627.6515 -31.2531 -30.7867 PRESSURE: 45148500 9.68704 208.286 -161.743 208.286 -817.02 73.0843 -161.743 73.0843 195.413 GPRESSURE: 45148500 75.5087 153.908 -139.89 -50.0301 -717.888 26.8369 51.3125 92.2729 123.865 PRESSAVG: 45148500 102.691 11.2406 1.59951 11.2406 -25.6785 -44.8466 1.59951 -44.8466 -14.1093 GPRESSAVG: 45148500 104.081 11.8237 4.06211 10.4618 -25.2962 -46.5684 -0.1024 -46.5869 -13.4168 TIMING: 45148500 CPU: 35715.8, 0.008954/step Wall: 35715.8, 0.008954/step, 12.0668 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45148500 1878.0890 10223.4577 6890.3789 76.3154 -67724.7059 -686.3220 0.0000 0.0000 21860.5000 -27482.2868 308.9218 -49342.7868 -27313.0230 308.6521 -203.9733 -172.8381 310967.9900 20.9676 21.7895 PRESSURE: 45149000 349.813 -171.505 135.779 -171.505 105.105 159.511 135.779 159.511 108.018 GPRESSURE: 45149000 266.168 -303.042 183.896 -136.852 318.321 -14.7034 105.252 204.434 58.3436 PRESSAVG: 45149000 7.99732 32.8748 -42.6422 32.8748 7.14712 -31.5467 -42.6422 -31.5467 -20.1692 GPRESSAVG: 45149000 8.55059 34.2791 -41.0154 31.008 7.49257 -31.17 -44.4488 -30.7511 -17.8199 TIMING: 45149000 CPU: 35720.3, 0.00895333/step Wall: 35720.3, 0.00895333/step, 12.0646 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45149000 1851.5183 10256.2908 6816.5593 72.5356 -67932.0021 -624.7470 0.0000 0.0000 22038.2392 -27521.6059 311.4335 -49559.8451 -27344.2039 309.8221 187.6455 214.2776 310511.2854 -1.6749 -0.5923 LDB: ============= START OF LOAD BALANCING ============== 35724.9 LDB: ============== END OF LOAD BALANCING =============== 35724.9 LDB: =============== DONE WITH MIGRATION ================ 35724.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35725.2 LDB: Largest compute 280 load 0.039166 is 13.0% of average load 0.302270 LDB: Average compute 0.011392 is 3.8% of average load 0.302270 LDB: TIME 35725.3 LOAD: AVG 0.30227 MAX 0.33003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35725.3 LOAD: AVG 0.30227 MAX 0.33003 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35725.3 LOAD: AVG 0.30227 MAX 0.319896 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35725.3 LDB: =============== DONE WITH MIGRATION ================ 35725.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45149500 -61.3615 113.948 -432.492 113.948 -184.544 180.187 -432.492 180.187 275.381 GPRESSURE: 45149500 -127.804 -34.7744 -245.501 25.118 -141.821 42.5203 -244.644 68.2745 361.627 PRESSAVG: 45149500 126.821 7.50176 -19.4527 7.50176 -56.7256 -37.511 -19.4527 -37.511 9.43422 GPRESSAVG: 45149500 126.463 7.55535 -19.3767 6.40073 -56.5626 -38.3325 -19.8424 -37.2329 9.02714 TIMING: 45149500 CPU: 35724.8, 0.00900534/step Wall: 35724.8, 0.00900534/step, 12.1334 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45149500 1831.2971 10403.5042 6875.8686 80.9189 -67676.1840 -733.7752 0.0000 0.0000 21962.3049 -27256.0655 310.3604 -49218.3704 -27085.1749 311.0935 9.8255 30.6671 310730.0348 26.5098 26.3092 WRITING COORDINATES TO DCD FILE AT STEP 45150000 WRITING COORDINATES TO RESTART FILE AT STEP 45150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45150000 -550.083 42.4673 -40.9679 42.4673 143.468 220.479 -40.9679 220.479 -1026.34 GPRESSURE: 45150000 -436.972 -85.0359 -36.3272 -17.8162 -204.03 319.419 -92.1095 64.5907 -748.163 PRESSAVG: 45150000 7.6643 -35.8292 62.1764 -35.8292 -45.2594 25.1714 62.1764 25.1714 -27.2117 GPRESSAVG: 45150000 8.79022 -38.2149 61.3298 -37.4596 -45.613 23.7114 62.0392 24.7683 -28.2188 TIMING: 45150000 CPU: 35729.3, 0.00898911/step Wall: 35729.3, 0.00898911/step, 12.1103 hours remaining, 3756.468750 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: 45150000 1876.0400 10304.4478 6869.3020 76.1109 -67637.6304 -674.1618 0.0000 0.0000 22251.9829 -26933.9086 314.4540 -49185.8915 -26770.2962 311.9281 -477.6511 -463.0551 311087.6128 -21.6022 -21.6805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45150000 PRESSURE: 45150500 -446.85 -49.9191 -141.981 -49.9191 288.345 -67.8198 -141.981 -67.8198 17.3792 GPRESSURE: 45150500 -374.416 199.351 -94.1875 -123.954 268.789 -6.07636 -202.758 -243.526 -0.360387 PRESSAVG: 45150500 8.77274 -48.5304 31.2865 -48.5304 -19.9892 35.2251 31.2865 35.2251 -4.28901 GPRESSAVG: 45150500 10.3946 -48.7491 31.5213 -46.7648 -19.9916 34.3802 31.5847 35.3653 -3.06129 TIMING: 45150500 CPU: 35733.7, 0.00889251/step Wall: 35733.7, 0.00889251/step, 11.979 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45150500 1851.5702 10413.1655 6861.4309 91.8722 -67558.9337 -619.6557 0.0000 0.0000 21890.1749 -27070.3756 309.3411 -48960.5505 -26902.4533 311.6905 -47.0417 -35.3292 312219.7208 -5.1685 -4.2194 LDB: ============= START OF LOAD BALANCING ============== 35739.2 LDB: ============== END OF LOAD BALANCING =============== 35739.2 LDB: =============== DONE WITH MIGRATION ================ 35739.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35739.6 LDB: Largest compute 113 load 0.041633 is 13.9% of average load 0.299973 LDB: Average compute 0.011370 is 3.8% of average load 0.299973 LDB: TIME 35739.6 LOAD: AVG 0.299973 MAX 0.327946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35739.6 LOAD: AVG 0.299973 MAX 0.327946 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35739.6 LOAD: AVG 0.299973 MAX 0.317929 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35739.6 LDB: =============== DONE WITH MIGRATION ================ 35739.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45151000 -189.847 -95.0069 57.9888 -95.0069 -546.945 350.352 57.9888 350.352 -317.066 GPRESSURE: 45151000 -361.17 16.4238 142.776 -378.973 -397.219 96.1939 -179.983 348.986 -335.324 PRESSAVG: 45151000 -39.1091 26.4344 39.8405 26.4344 61.1783 -4.44043 39.8405 -4.44043 -4.86296 GPRESSAVG: 45151000 -39.7198 24.455 41.8468 23.7119 60.0715 -3.3349 39.117 -3.30735 -4.91466 TIMING: 45151000 CPU: 35738.2, 0.00893111/step Wall: 35738.2, 0.00893111/step, 12.0297 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45151000 1855.4361 10361.8791 6859.9096 86.9444 -67736.7604 -683.2143 0.0000 0.0000 21878.0403 -27377.7650 309.1696 -49255.8053 -27212.4436 310.4330 -351.2860 -364.5712 311527.5594 5.7354 5.1457 PRESSURE: 45151500 -417.341 -439.621 277.724 -439.621 -546.339 -19.8196 277.724 -19.8196 -631.918 GPRESSURE: 45151500 -643.598 -372.087 286.266 -475.698 -367.236 -83.0202 355.626 25.8766 -566.742 PRESSAVG: 45151500 49.8214 -49.6775 25.8005 -49.6775 -47.5683 40.3868 25.8005 40.3868 -12.7811 GPRESSAVG: 45151500 50.6056 -52.2948 26.3093 -47.1915 -48.5848 40.456 26.4603 40.2449 -12.8177 TIMING: 45151500 CPU: 35742.6, 0.00884739/step Wall: 35742.6, 0.00884739/step, 11.9157 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45151500 1889.4472 10304.2741 6772.9276 80.7749 -67653.7907 -659.1424 0.0000 0.0000 21866.9696 -27398.5396 309.0132 -49265.5092 -27232.0881 309.8190 -531.8660 -525.8586 312317.8268 -3.5093 -3.5990 PRESSURE: 45152000 -21.3829 173.782 41.6637 173.782 -18.756 211.965 41.6637 211.965 535.284 GPRESSURE: 45152000 -0.233764 -103.885 37.9829 79.6673 101.357 256.196 27.8574 333.631 521.764 PRESSAVG: 45152000 17.1986 -29.2929 19.9544 -29.2929 -43.4578 3.19533 19.9544 3.19533 24.6931 GPRESSAVG: 45152000 16.8884 -28.2846 22.2673 -29.7928 -39.0014 3.77841 18.5064 2.76322 25.1493 TIMING: 45152000 CPU: 35747, 0.00890847/step Wall: 35747, 0.00890847/step, 11.9967 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45152000 1850.7989 10425.2212 6868.7377 88.3719 -68013.0387 -489.6443 0.0000 0.0000 21974.5549 -27294.9985 310.5335 -49269.5534 -27127.5843 309.8593 165.0485 207.6293 311956.5737 -0.5221 1.0121 PRESSURE: 45152500 -502.929 -205.637 153.087 -205.637 -405.75 -351.015 153.087 -351.015 -151.466 GPRESSURE: 45152500 -500.735 -30.9165 -47.797 -246.238 -330.353 -204.863 158.884 -361.041 -182.756 PRESSAVG: 45152500 -11.7856 -26.2856 32.1876 -26.2856 5.43771 11.4429 32.1876 11.4429 -8.74272 GPRESSAVG: 45152500 -9.05668 -26.63 30.3335 -23.0976 4.79648 12.4117 34.5735 11.0208 -9.36535 TIMING: 45152500 CPU: 35751.5, 0.00887751/step Wall: 35751.5, 0.00887751/step, 11.9538 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45152500 1922.1829 10459.8183 6865.5470 85.8049 -68043.5004 -660.6582 0.0000 0.0000 22027.9822 -27342.8234 311.2885 -49370.8056 -27177.8512 311.1071 -353.3817 -337.9483 310389.6296 -5.0302 -4.5419 LDB: ============= START OF LOAD BALANCING ============== 35753.4 LDB: ============== END OF LOAD BALANCING =============== 35753.4 LDB: =============== DONE WITH MIGRATION ================ 35753.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35753.8 LDB: Largest compute 280 load 0.039714 is 13.2% of average load 0.300177 LDB: Average compute 0.011362 is 3.8% of average load 0.300177 LDB: TIME 35753.8 LOAD: AVG 0.300177 MAX 0.328521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35753.8 LOAD: AVG 0.300177 MAX 0.328521 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35753.8 LOAD: AVG 0.300177 MAX 0.318161 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35753.8 LDB: =============== DONE WITH MIGRATION ================ 35753.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45153000 -70.7611 8.27922 -394.14 8.27922 -175.351 114.786 -394.14 114.786 -102.563 GPRESSURE: 45153000 -38.4921 -22.2045 -373.993 -117.965 -117.307 110.902 -324.678 164.371 -78.4336 PRESSAVG: 45153000 -9.69382 -30.0986 -31.2423 -30.0986 -50.9803 2.04404 -31.2423 2.04404 -6.8373 GPRESSAVG: 45153000 -10.491 -32.9925 -29.4738 -29.9348 -51.9303 0.616411 -30.9585 4.97723 -5.63082 TIMING: 45153000 CPU: 35756, 0.00894365/step Wall: 35756, 0.00894365/step, 12.0416 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45153000 1865.2602 10330.4476 6906.8049 93.7824 -67712.9944 -686.7712 0.0000 0.0000 21661.7105 -27541.7599 306.1126 -49203.4704 -27374.2124 309.7051 -116.2250 -78.0776 311312.1620 -22.5038 -22.6840 PRESSURE: 45153500 -18.0567 -360.719 -43.5073 -360.719 -31.2877 -289.022 -43.5073 -289.022 137.036 GPRESSURE: 45153500 -30.3948 -197.801 111.451 -219.469 58.0501 -183.981 -231.394 -59.8715 65.8346 PRESSAVG: 45153500 61.4455 -47.0997 -27.1079 -47.0997 -34.2553 20.3996 -27.1079 20.3996 6.22262 GPRESSAVG: 45153500 61.6197 -45.3173 -27.5658 -49.8596 -34.3939 20.4998 -27.369 19.4615 6.30147 TIMING: 45153500 CPU: 35760.5, 0.00898052/step Wall: 35760.5, 0.00898052/step, 12.09 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45153500 1887.6120 10294.1633 6878.7832 87.8354 -67943.2214 -710.6687 0.0000 0.0000 21993.6249 -27511.8711 310.8030 -49505.4961 -27338.2812 308.9732 29.2305 31.1633 310298.1367 11.1376 11.1758 PRESSURE: 45154000 -215.064 39.3204 -77.0144 39.3204 -84.0086 -118.007 -77.0144 -118.007 -96.8281 GPRESSURE: 45154000 40.4847 -4.48984 -238.597 -73.7376 -106.225 -138.835 126.956 -254.987 -183.807 PRESSAVG: 45154000 24.5216 -42.9719 -0.24675 -42.9719 -38.7292 -26.9799 -0.24675 -26.9799 -15.3996 GPRESSAVG: 45154000 25.9998 -45.7219 -1.35338 -42.5152 -39.9195 -28.6291 -0.455209 -27.0743 -15.4459 TIMING: 45154000 CPU: 35764.9, 0.0089465/step Wall: 35764.9, 0.0089465/step, 12.043 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45154000 1863.8606 10395.3900 6847.6879 91.5007 -67752.6708 -702.2139 0.0000 0.0000 21887.7035 -27368.7421 309.3062 -49256.4456 -27199.2895 309.1702 -131.9671 -83.1826 311064.2316 -9.8690 -9.7886 LDB: ============= START OF LOAD BALANCING ============== 35767.8 LDB: ============== END OF LOAD BALANCING =============== 35767.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35767.8 LDB: ============= START OF LOAD BALANCING ============== 35768.1 LDB: Largest compute 85 load 0.039036 is 12.9% of average load 0.302027 LDB: Average compute 0.011386 is 3.8% of average load 0.302027 LDB: TIME 35768.1 LOAD: AVG 0.302027 MAX 0.32825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.47 MB LDB: TIME 35768.1 LOAD: AVG 0.302027 MAX 0.32825 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: TIME 35768.1 LOAD: AVG 0.302027 MAX 0.319844 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.47 MB LDB: ============== END OF LOAD BALANCING =============== 35768.1 LDB: =============== DONE WITH MIGRATION ================ 35768.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45154500 -310.137 389.856 -193.537 389.856 -530.338 -380.827 -193.537 -380.827 503.632 GPRESSURE: 45154500 -399.277 196.398 -127.43 374.985 -314.635 -428.085 10.423 -441.178 444.31 PRESSAVG: 45154500 61.5897 -119.011 -8.01923 -119.011 -77.1705 -49.3653 -8.01923 -49.3653 52.3461 GPRESSAVG: 45154500 63.0801 -117.412 -6.17891 -118.286 -77.794 -49.2844 -8.64708 -48.937 52.3724 TIMING: 45154500 CPU: 35769.4, 0.00890773/step Wall: 35769.4, 0.00890773/step, 11.9896 hours remaining, 3756.468750 MB of memory in use. ENERGY: 45154500 1886.1872 10344.7486 6795.2811 79.3134 -67660.3627 -676.9000 0.0000 0.0000 21978.9696 -27252.7630 310.5959 -49231.7325 -27084.0232 310.2965 -112.2810 -89.8674 311205.2436 12.2551 12.5528 PRESSURE: 45155000 -127.333 311.095 26.1138 311.095 -649.947 115.849 26.1138 115.849 273.963 GPRESSURE: 45155000 -71.634 243.076 -149.62 153.74 -491.877 477.375 -112.68 36.0391 130.96 PRESSAVG: 45155000 59.626 35.8545 13.3339 35.8545 -56.7435 35.4294 13.3339 35.4294 -6.23601 GPRESSAVG: 45155000 59.6149 35.4013 11.9607 34.4664 -57.0199 34.5879 13.203 32.9211 -7.18114 TIMING: 45155000 CPU: 35773.9, 0.00898178/step Wall: 35773.9, 0.00898178/step, 12.088 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45155000 1908.5668 10375.2351 6834.6973 77.2299 -67722.1332 -662.8977 0.0000 0.0000 22118.4073 -27070.8945 312.5664 -49189.3018 -26890.7024 311.0223 -167.7724 -144.1837 310424.3912 -1.1178 -1.5287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45155000 WRITING COORDINATES TO DCD FILE AT STEP 45155000 WRITING COORDINATES TO RESTART FILE AT STEP 45155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45155500 34.9834 -93.3454 360.899 -93.3454 4.88364 -272.067 360.899 -272.067 419.518 GPRESSURE: 45155500 54.2031 3.22306 219.549 108.911 37.8457 -152.385 408.938 -152.678 409.092 PRESSAVG: 45155500 -8.68235 -40.8276 0.551161 -40.8276 4.2897 -22.9203 0.551161 -22.9203 26.3664 GPRESSAVG: 45155500 -9.56681 -42.6596 0.130638 -41.2973 3.69904 -21.9241 1.93788 -21.8663 26.0369 TIMING: 45155500 CPU: 35778.3, 0.00895382/step Wall: 35778.3, 0.00895382/step, 12.0491 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45155500 1821.3404 10445.9048 6818.4650 80.3240 -67783.8996 -712.6242 0.0000 0.0000 21916.3858 -27414.1037 309.7115 -49330.4895 -27239.0253 309.6525 153.1285 167.0469 310927.4668 7.3246 6.7230 LDB: ============= START OF LOAD BALANCING ============== 35782.1 LDB: ============== END OF LOAD BALANCING =============== 35782.1 LDB: =============== DONE WITH MIGRATION ================ 35782.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35782.4 LDB: Largest compute 113 load 0.042278 is 14.0% of average load 0.301975 LDB: Average compute 0.011396 is 3.8% of average load 0.301975 LDB: TIME 35782.4 LOAD: AVG 0.301975 MAX 0.324842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35782.4 LOAD: AVG 0.301975 MAX 0.324842 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35782.4 LOAD: AVG 0.301975 MAX 0.319315 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35782.4 LDB: =============== DONE WITH MIGRATION ================ 35782.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45156000 314.707 -366.123 139.797 -366.123 175.429 288.815 139.797 288.815 -3.74769 GPRESSURE: 45156000 413.142 -313.667 295.45 -252.438 190.583 431.789 230.07 230.456 -80.4366 PRESSAVG: 45156000 3.48215 -69.4385 18.9569 -69.4385 25.3019 37.6986 18.9569 37.6986 -6.53163 GPRESSAVG: 45156000 5.84483 -69.6531 17.9885 -69.7072 25.2497 37.6454 20.2725 36.8976 -7.27566 TIMING: 45156000 CPU: 35782.8, 0.0089239/step Wall: 35782.8, 0.0089239/step, 12.0076 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45156000 1868.3370 10481.6748 6804.4750 90.0276 -67760.1843 -683.3831 0.0000 0.0000 21816.3182 -27382.7347 308.2974 -49199.0530 -27209.4143 309.6043 162.1292 174.4295 310465.2696 7.4175 7.9396 PRESSURE: 45156500 -272.843 164.787 -281.387 164.787 -549.032 -178.438 -281.387 -178.438 10.8073 GPRESSURE: 45156500 -141.609 372.004 -309.065 74.9903 -485.775 -311.458 -140.977 -57.3522 -0.605368 PRESSAVG: 45156500 27.3683 -73.3286 48.8042 -73.3286 -83.0387 16.9016 48.8042 16.9016 17.8839 GPRESSAVG: 45156500 26.0239 -74.4632 51.1279 -74.3848 -81.3951 18.409 49.3293 15.6678 18.5072 TIMING: 45156500 CPU: 35787.2, 0.0088385/step Wall: 35787.2, 0.0088385/step, 11.8915 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45156500 1876.3778 10381.7061 6854.4916 83.1171 -67606.0865 -806.6677 0.0000 0.0000 21857.7873 -27359.2742 308.8834 -49217.0615 -27186.9952 309.6050 -270.3559 -209.3299 311404.5898 -12.5955 -12.2880 PRESSURE: 45157000 125.933 -43.5096 -415.505 -43.5096 480.536 -143.965 -415.505 -143.965 631.587 GPRESSURE: 45157000 131.44 -58.6583 -183.086 -0.576345 464.567 -57.1826 -308.207 -341.594 686.178 PRESSAVG: 45157000 -13.8141 -81.7329 -3.56441 -81.7329 28.8191 -11.1211 -3.56441 -11.1211 22.6509 GPRESSAVG: 45157000 -13.2032 -81.6544 -3.76802 -80.0153 27.0368 -10.1407 -6.5847 -11.4214 25.472 TIMING: 45157000 CPU: 35791.7, 0.00892209/step Wall: 35791.7, 0.00892209/step, 12.0027 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45157000 1850.5905 10347.7848 6872.0134 93.8117 -67826.8032 -547.4600 0.0000 0.0000 21813.0782 -27396.9847 308.2516 -49210.0629 -27228.9863 309.5907 412.6851 427.3951 310957.1351 12.5520 13.1018 LDB: ============= START OF LOAD BALANCING ============== 35796.3 LDB: ============== END OF LOAD BALANCING =============== 35796.3 LDB: =============== DONE WITH MIGRATION ================ 35796.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35796.7 LDB: Largest compute 113 load 0.042097 is 14.0% of average load 0.301207 LDB: Average compute 0.011364 is 3.8% of average load 0.301207 LDB: TIME 35796.7 LOAD: AVG 0.301207 MAX 0.326349 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35796.7 LOAD: AVG 0.301207 MAX 0.326349 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35796.7 LOAD: AVG 0.301207 MAX 0.31881 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35796.7 LDB: =============== DONE WITH MIGRATION ================ 35796.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45157500 -71.4865 -16.157 -97.4951 -16.157 -361.833 197.219 -97.4951 197.219 -394.445 GPRESSURE: 45157500 29.7601 20.4559 75.6757 -195.671 -418.206 217.052 43.3404 147.361 -452.703 PRESSAVG: 45157500 39.2692 -65.9737 9.09624 -65.9737 -55.9575 21.4921 9.09624 21.4921 -16.2421 GPRESSAVG: 45157500 38.7825 -64.9793 9.47626 -66.2601 -55.1096 19.3582 9.47458 21.1035 -18.2049 TIMING: 45157500 CPU: 35796.2, 0.00894751/step Wall: 35796.2, 0.00894751/step, 12.0356 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45157500 1866.4458 10361.6009 6891.5625 81.2058 -67829.7423 -567.3155 0.0000 0.0000 22059.1816 -27137.0612 311.7294 -49196.2428 -26970.2664 310.9667 -275.9217 -280.3830 310694.5353 -10.9768 -11.5107 PRESSURE: 45158000 -272.084 -174.026 -352.049 -174.026 -309.296 -96.7081 -352.049 -96.7081 -71.9248 GPRESSURE: 45158000 -185.016 -126.594 -327.806 -201.83 -362.538 -14.7078 -221.993 -215.712 -116.566 PRESSAVG: 45158000 -29.8893 -79.9426 -0.195262 -79.9426 40.5612 29.9289 -0.195262 29.9289 -4.18756 GPRESSAVG: 45158000 -31.5907 -78.9501 -1.90812 -82.6424 39.9696 29.6591 2.44112 29.7934 -4.47475 TIMING: 45158000 CPU: 35800.6, 0.00893357/step Wall: 35800.6, 0.00893357/step, 12.0157 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45158000 1947.5106 10452.6516 6889.3025 89.5861 -67682.6957 -673.1460 0.0000 0.0000 21896.8027 -27079.9882 309.4348 -48976.7909 -26913.3472 310.8172 -217.7682 -221.3733 310810.5927 2.1614 1.3014 PRESSURE: 45158500 212.976 -153.224 159.564 -153.224 695.208 -111.558 159.564 -111.558 -346.437 GPRESSURE: 45158500 400.357 141.26 154.87 -237.36 568.882 -240.389 77.5818 -37.7318 -253.77 PRESSAVG: 45158500 -10.9947 -60.1938 -18.6716 -60.1938 22.0672 27.4936 -18.6716 27.4936 17.7576 GPRESSAVG: 45158500 -10.9175 -62.4886 -18.3374 -56.8452 20.6058 25.9936 -19.3426 28.7786 16.7664 TIMING: 45158500 CPU: 35805.1, 0.00890291/step Wall: 35805.1, 0.00890291/step, 11.9732 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45158500 1850.1993 10322.3193 6821.6001 82.6474 -67744.0552 -618.2351 0.0000 0.0000 21998.4633 -27287.0611 310.8714 -49285.5243 -27118.4017 311.1902 187.2490 238.4897 310374.6564 9.6100 8.8182 LDB: ============= START OF LOAD BALANCING ============== 35810.6 LDB: ============== END OF LOAD BALANCING =============== 35810.6 LDB: =============== DONE WITH MIGRATION ================ 35810.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35811 LDB: Largest compute 2483 load 0.038518 is 12.8% of average load 0.302067 LDB: Average compute 0.011357 is 3.8% of average load 0.302067 LDB: TIME 35811 LOAD: AVG 0.302067 MAX 0.324275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35811 LOAD: AVG 0.302067 MAX 0.324275 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35811 LOAD: AVG 0.302067 MAX 0.3197 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35811 LDB: =============== DONE WITH MIGRATION ================ 35811 Info: useSync: 1 useProxySync: 0 PRESSURE: 45159000 -216.319 -204.227 -99.1382 -204.227 -326.66 -377.385 -99.1382 -377.385 83.8922 GPRESSURE: 45159000 -51.6698 -0.408943 -143.938 -243.541 -328.914 -653.378 205.043 -311.11 -38.4611 PRESSAVG: 45159000 -21.688 -80.255 56.1232 -80.255 20.4664 -5.37573 56.1232 -5.37573 37.5697 GPRESSAVG: 45159000 -20.1528 -80.5889 56.6065 -83.1742 19.1176 -5.91498 57.5225 -7.54737 38.2737 TIMING: 45159000 CPU: 35809.6, 0.0089609/step Wall: 35809.6, 0.0089609/step, 12.0499 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45159000 1832.5655 10258.5199 6872.8911 82.7570 -67346.2432 -784.8100 0.0000 0.0000 22009.1964 -27075.1233 311.0231 -49084.3197 -26886.3862 310.7754 -153.0286 -139.6817 310857.5884 12.1160 12.4128 PRESSURE: 45159500 320.099 316.798 -110.064 316.798 -376.291 -137.45 -110.064 -137.45 584.283 GPRESSURE: 45159500 236.223 324.098 -15.3061 182.201 -230.976 -57.2872 -54.221 -132.796 671.17 PRESSAVG: 45159500 -52.7829 8.31906 24.55 8.31906 10.2009 42.4254 24.55 42.4254 10.3326 GPRESSAVG: 45159500 -54.7234 8.22874 24.5204 10.843 11.205 42.2741 25.1554 44.4628 11.2826 TIMING: 45159500 CPU: 35814, 0.00888037/step Wall: 35814, 0.00888037/step, 11.9404 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45159500 1818.4494 10406.9086 6852.2680 84.8682 -67398.8282 -837.5475 0.0000 0.0000 21966.5477 -27107.3338 310.4204 -49073.8815 -26941.2444 310.7114 176.0304 225.4725 312275.7889 -10.7498 -10.7452 WRITING COORDINATES TO DCD FILE AT STEP 45160000 WRITING COORDINATES TO RESTART FILE AT STEP 45160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45160000 -116.197 248.752 -264.089 248.752 -245.046 -222.658 -264.089 -222.658 313.13 GPRESSURE: 45160000 -141.633 428.313 -407.037 255.578 -234.384 -178.099 -400.043 -195.819 371.025 PRESSAVG: 45160000 4.21083 -31.9299 21.5799 -31.9299 43.8397 6.51276 21.5799 6.51276 2.67698 GPRESSAVG: 45160000 3.56484 -33.4574 21.2398 -32.6164 44.2369 6.80493 21.6145 4.93837 2.02578 TIMING: 45160000 CPU: 35818.5, 0.00899477/step Wall: 35818.5, 0.00899477/step, 12.093 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45160000 1905.0257 10493.4029 6854.2729 88.2048 -67749.3290 -650.4724 0.0000 0.0000 22150.1508 -26908.7443 313.0150 -49058.8951 -26735.5326 311.8946 -16.0375 -1.6639 310586.6646 16.9092 16.6092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45160000 PRESSURE: 45160500 316.171 268.749 80.943 268.749 -459.399 102.185 80.943 102.185 -34.5615 GPRESSURE: 45160500 174.602 413.588 21.0134 118.595 -468.633 102.185 196.95 3.21366 157.725 PRESSAVG: 45160500 45.614 -45.117 -12.7507 -45.117 -39.4193 25.4289 -12.7507 25.4289 15.8788 GPRESSAVG: 45160500 45.8662 -43.4214 -12.3104 -45.1374 -39.4207 24.4534 -11.6514 25.5692 15.5926 TIMING: 45160500 CPU: 35823, 0.00895598/step Wall: 35823, 0.00895598/step, 12.0396 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45160500 1866.7737 10408.0179 6895.9190 78.0907 -67532.0851 -700.7742 0.0000 0.0000 22040.7589 -26943.2991 311.4691 -48984.0581 -26772.7927 311.8701 -59.2632 -45.4352 311727.6367 7.3578 7.3460 LDB: ============= START OF LOAD BALANCING ============== 35824.9 LDB: ============== END OF LOAD BALANCING =============== 35824.9 LDB: =============== DONE WITH MIGRATION ================ 35824.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35825.3 LDB: Largest compute 2540 load 0.040569 is 13.4% of average load 0.302365 LDB: Average compute 0.011364 is 3.8% of average load 0.302365 LDB: TIME 35825.3 LOAD: AVG 0.302365 MAX 0.331595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35825.3 LOAD: AVG 0.302365 MAX 0.331595 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35825.3 LOAD: AVG 0.302365 MAX 0.318995 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35825.3 LDB: =============== DONE WITH MIGRATION ================ 35825.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45161000 -244.998 147.581 118.065 147.581 269.49 72.4596 118.065 72.4596 -305.383 GPRESSURE: 45161000 -270.615 288.006 -119.311 -54.9166 273.137 -64.6915 280.268 -76.0011 -218.107 PRESSAVG: 45161000 -2.26884 -41.1249 -41.0993 -41.1249 13.8661 69.9746 -41.0993 69.9746 4.02204 GPRESSAVG: 45161000 -2.40204 -40.6438 -40.3207 -40.5317 13.3932 69.7937 -41.7375 69.6377 5.17793 TIMING: 45161000 CPU: 35827.5, 0.0089712/step Wall: 35827.5, 0.00897119/step, 12.0588 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45161000 1877.8307 10388.6671 6809.9301 79.1675 -67782.2171 -601.2178 0.0000 0.0000 22049.0870 -27178.7524 311.5868 -49227.8394 -27005.5531 311.0905 -93.6302 -71.8614 311271.6980 5.2065 5.3897 PRESSURE: 45161500 0.838732 -286.508 59.7575 -286.508 -200.829 175.562 59.7575 175.562 366.247 GPRESSURE: 45161500 132.091 -164.887 114.846 -150.733 -122.822 238.937 203.314 71.1556 214.229 PRESSAVG: 45161500 34.3123 25.7012 -50.1015 25.7012 32.3508 52.3686 -50.1015 52.3686 -25.2748 GPRESSAVG: 45161500 34.9124 25.0929 -49.1697 27.5965 34.358 51.9636 -51.6413 52.7379 -26.3037 TIMING: 45161500 CPU: 35831.9, 0.00887188/step Wall: 35831.9, 0.00887188/step, 11.9241 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45161500 1876.7570 10349.1193 6859.6354 105.8133 -67786.2343 -708.6025 0.0000 0.0000 21830.1484 -27473.3633 308.4929 -49303.5117 -27313.9418 309.7738 55.4192 74.4995 310486.4801 13.7961 14.3222 PRESSURE: 45162000 645.389 264.829 6.13572 264.829 513.792 40.9491 6.13572 40.9491 266.17 GPRESSURE: 45162000 778.389 186.651 -41.552 143.925 434.966 28.7022 51.7093 -41.7128 261.548 PRESSAVG: 45162000 60.491 62.0804 15.4928 62.0804 -27.9313 -19.1839 15.4928 -19.1839 12.2966 GPRESSAVG: 45162000 59.5148 62.638 16.7612 60.6776 -28.3689 -17.8214 15.95 -18.6009 15.6239 TIMING: 45162000 CPU: 35836.4, 0.00898564/step Wall: 35836.4, 0.00898564/step, 12.0757 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45162000 1862.8116 10388.3024 6923.3647 88.5864 -67637.1627 -837.9948 0.0000 0.0000 21940.2504 -27271.8420 310.0488 -49212.0924 -27105.9516 309.6224 475.1170 491.6344 308795.1969 14.9521 15.5899 LDB: ============= START OF LOAD BALANCING ============== 35839.2 LDB: ============== END OF LOAD BALANCING =============== 35839.2 LDB: =============== DONE WITH MIGRATION ================ 35839.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35839.6 LDB: Largest compute 2540 load 0.040814 is 13.5% of average load 0.302248 LDB: Average compute 0.011434 is 3.8% of average load 0.302248 LDB: TIME 35839.6 LOAD: AVG 0.302248 MAX 0.325793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35839.6 LOAD: AVG 0.302248 MAX 0.325793 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35839.6 LOAD: AVG 0.302248 MAX 0.320222 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35839.6 LDB: =============== DONE WITH MIGRATION ================ 35839.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45162500 504.899 -686.45 -115.301 -686.45 303.108 47.5526 -115.301 47.5526 -278.954 GPRESSURE: 45162500 524.159 -588.603 -185.022 -614.262 331.246 129.19 -17.4819 296.713 -229.393 PRESSAVG: 45162500 -20.8325 22.7609 -28.2421 22.7609 4.51022 12.2281 -28.2421 12.2281 18.1713 GPRESSAVG: 45162500 -18.9235 22.4015 -28.7033 22.5021 5.59994 11.5553 -28.2543 10.9947 17.6604 TIMING: 45162500 CPU: 35840.9, 0.00892843/step Wall: 35840.9, 0.00892843/step, 11.9976 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45162500 1942.0801 10237.7024 6844.5215 78.1616 -67779.2278 -523.6267 0.0000 0.0000 22124.8956 -27075.4933 312.6581 -49200.3889 -26906.6214 311.1509 176.3512 208.6707 310425.4046 0.6163 1.4456 PRESSURE: 45163000 153.361 329.573 307.247 329.573 -462.795 204.843 307.247 204.843 -265.464 GPRESSURE: 45163000 73.1644 332.191 258.772 283.855 -397.494 238.878 480.08 356.423 -240.504 PRESSAVG: 45163000 11.1999 9.82294 7.07787 9.82294 -40.0095 19.7839 7.07788 19.7839 -7.16801 GPRESSAVG: 45163000 8.24301 9.25321 7.81891 9.77784 -39.107 20.4193 6.61653 21.8597 -6.18914 TIMING: 45163000 CPU: 35845.3, 0.00887041/step Wall: 35845.3, 0.00887041/step, 11.9184 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45163000 1813.6848 10299.9456 6877.8078 75.1118 -67997.5269 -610.8998 0.0000 0.0000 22133.7950 -27408.0816 312.7838 -49541.8766 -27238.7702 309.4244 -191.6329 -188.2777 309970.7149 -11.9925 -12.3511 PRESSURE: 45163500 400.047 375.698 9.51209 375.698 147.258 419.557 9.51209 419.557 542.85 GPRESSURE: 45163500 404.619 293.966 223.593 231.998 134.178 380.207 136.897 373.526 611.348 PRESSAVG: 45163500 27.1194 24.9809 19.5026 24.9809 -33.484 -41.549 19.5026 -41.549 10.2639 GPRESSAVG: 45163500 27.1008 24.879 20.291 24.4604 -34.3554 -39.0463 18.5912 -42.7601 8.54994 TIMING: 45163500 CPU: 35849.7, 0.00890917/step Wall: 35849.7, 0.00890917/step, 11.9692 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45163500 1887.1940 10314.0745 6847.7675 88.6498 -67801.2122 -526.7513 0.0000 0.0000 21960.2605 -27230.0172 310.3315 -49190.2777 -27048.2328 310.6079 363.3852 383.3816 310828.1041 1.2998 0.4318 LDB: ============= START OF LOAD BALANCING ============== 35853.5 LDB: ============== END OF LOAD BALANCING =============== 35853.5 LDB: =============== DONE WITH MIGRATION ================ 35853.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35853.8 LDB: Largest compute 121 load 0.039448 is 13.1% of average load 0.301989 LDB: Average compute 0.011382 is 3.8% of average load 0.301989 LDB: TIME 35853.8 LOAD: AVG 0.301989 MAX 0.327182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35853.8 LOAD: AVG 0.301989 MAX 0.327182 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35853.8 LOAD: AVG 0.301989 MAX 0.319262 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35853.8 LDB: =============== DONE WITH MIGRATION ================ 35853.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45164000 -402.058 122.249 132.427 122.249 159.09 293.317 132.427 293.317 -407.109 GPRESSURE: 45164000 -315.337 114.851 26.0502 112.747 84.5869 340.605 113.275 328.255 -329.553 PRESSAVG: 45164000 -2.66743 41.4284 -93.3295 41.4284 63.9898 66.2799 -93.3295 66.2799 2.74358 GPRESSAVG: 45164000 -3.09808 41.2677 -96.2917 41.4354 63.4524 66.2764 -94.6835 66.3136 1.91948 TIMING: 45164000 CPU: 35854.2, 0.00892266/step Wall: 35854.2, 0.00892266/step, 11.9861 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45164000 1845.2019 10336.3726 6916.9398 73.8035 -67921.0429 -587.6240 0.0000 0.0000 22184.5588 -27151.7903 313.5012 -49336.3491 -26975.5311 310.7103 -216.6920 -186.7676 311149.4834 21.3553 20.7579 PRESSURE: 45164500 -863.065 334.613 337.858 334.613 -694.99 210.531 337.858 210.531 -936.727 GPRESSURE: 45164500 -944.958 180.535 312.932 119.628 -655.782 463.536 165.88 189.033 -821.587 PRESSAVG: 45164500 -34.9716 71.1228 -18.9938 71.1228 1.51106 86.1347 -18.9938 86.1347 -0.708217 GPRESSAVG: 45164500 -35.9047 71.1994 -17.4107 69.6881 2.76761 87.8223 -17.299 87.3215 0.240375 TIMING: 45164500 CPU: 35858.6, 0.00888774/step Wall: 35858.6, 0.00888774/step, 11.938 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45164500 1876.9788 10267.3724 6953.4571 86.3884 -67504.6405 -901.6361 0.0000 0.0000 21808.5179 -27413.5621 308.1872 -49222.0800 -27242.9405 310.4991 -831.5939 -807.4425 311330.1959 -11.3896 -10.9656 WRITING COORDINATES TO DCD FILE AT STEP 45165000 WRITING COORDINATES TO RESTART FILE AT STEP 45165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45165000 -713.047 27.2248 -87.2066 27.2248 326.734 -121.287 -87.2066 -121.287 14.3928 GPRESSURE: 45165000 -568.573 -33.6324 37.5146 136.031 260.666 -38.323 -106.048 -221.966 -19.0406 PRESSAVG: 45165000 -60.4669 28.9116 -52.1044 28.9116 47.9554 38.8011 -52.1044 38.8011 27.3792 GPRESSAVG: 45165000 -59.6625 29.8262 -49.8439 30.6933 46.8509 36.9074 -51.4298 38.8782 27.4004 TIMING: 45165000 CPU: 35863.1, 0.00891088/step Wall: 35863.1, 0.00891088/step, 11.9678 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45165000 1851.0402 10374.1309 6884.6734 96.4766 -68006.9169 -608.1069 0.0000 0.0000 22001.2598 -27407.4430 310.9109 -49408.7028 -27232.4748 309.3306 -123.9732 -108.9826 311069.0006 4.9559 4.8630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45165000 LDB: ============= START OF LOAD BALANCING ============== 35867.7 LDB: ============== END OF LOAD BALANCING =============== 35867.7 LDB: =============== DONE WITH MIGRATION ================ 35867.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35868.1 LDB: Largest compute 121 load 0.039719 is 13.2% of average load 0.299965 LDB: Average compute 0.011316 is 3.8% of average load 0.299965 LDB: TIME 35868.1 LOAD: AVG 0.299965 MAX 0.323604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35868.1 LOAD: AVG 0.299965 MAX 0.323604 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35868.1 LOAD: AVG 0.299965 MAX 0.317642 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35868.1 LDB: =============== DONE WITH MIGRATION ================ 35868.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45165500 -245.736 -143.058 -21.0608 -143.058 137.649 -41.8102 -21.0608 -41.8102 511.193 GPRESSURE: 45165500 -158.966 -212.428 -183.044 -146.702 38.3611 -22.5872 65.4885 87.6094 508.877 PRESSAVG: 45165500 -6.55808 -22.0111 63.9797 -22.0111 -9.36829 15.0062 63.9797 15.0062 -19.7009 GPRESSAVG: 45165500 -6.2244 -23.5666 61.3058 -21.2897 -10.3364 14.2469 64.0938 15.9111 -20.3717 TIMING: 45165500 CPU: 35867.6, 0.00889299/step Wall: 35867.6, 0.00889299/step, 11.9425 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45165500 1899.6768 10299.3523 6907.0593 81.3852 -67584.4135 -690.3731 0.0000 0.0000 21882.8978 -27204.4152 309.2383 -49087.3130 -27034.2880 310.4672 134.3688 129.4242 312080.7486 -11.8758 -12.3108 PRESSURE: 45166000 502.276 93.2754 14.242 93.2754 -130.434 -107.384 14.242 -107.384 949.174 GPRESSURE: 45166000 540.951 -118.604 100.274 155.538 5.85211 -15.7191 -118.462 19.1745 838.221 PRESSAVG: 45166000 -26.3353 8.49842 -20.751 8.49842 66.7402 38.3031 -20.751 38.3031 -28.666 GPRESSAVG: 45166000 -25.3692 7.67434 -19.2369 7.70586 67.134 38.3967 -20.4879 39.38 -30.6338 TIMING: 45166000 CPU: 35872, 0.00884523/step Wall: 35872, 0.00884523/step, 11.8772 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45166000 1855.9379 10263.6162 6865.2609 80.0797 -67726.4018 -507.7312 0.0000 0.0000 22099.6260 -27069.6123 312.3010 -49169.2383 -26892.5625 310.8436 440.3387 461.6746 310300.0839 3.9129 3.7104 PRESSURE: 45166500 470.346 21.3553 -154.517 21.3553 -410.101 62.1672 -154.517 62.1672 350.381 GPRESSURE: 45166500 382.126 -2.72174 59.3445 71.1177 -99.9392 -59.6628 -142.33 -122.199 208.44 PRESSAVG: 45166500 -49.4441 12.9673 -30.1297 12.9673 -7.12921 45.921 -30.1297 45.921 -54.0799 GPRESSAVG: 45166500 -48.9778 12.6976 -31.3559 13.6962 -6.83036 48.5545 -29.8057 44.7721 -53.488 TIMING: 45166500 CPU: 35876.4, 0.00889352/step Wall: 35876.4, 0.00889352/step, 11.9408 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45166500 1871.5094 10477.1141 6820.2539 73.0755 -67782.9247 -512.5612 0.0000 0.0000 22062.3655 -26991.1675 311.7744 -49053.5330 -26819.5899 311.1812 136.8750 163.5422 311790.2682 -36.8844 -36.4321 LDB: ============= START OF LOAD BALANCING ============== 35881.9 LDB: ============== END OF LOAD BALANCING =============== 35881.9 LDB: =============== DONE WITH MIGRATION ================ 35881.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35882.3 LDB: Largest compute 2540 load 0.037956 is 12.7% of average load 0.299843 LDB: Average compute 0.011332 is 3.8% of average load 0.299843 LDB: TIME 35882.3 LOAD: AVG 0.299843 MAX 0.323581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35882.3 LOAD: AVG 0.299843 MAX 0.323581 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35882.3 LOAD: AVG 0.299843 MAX 0.317622 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35882.3 LDB: =============== DONE WITH MIGRATION ================ 35882.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45167000 -215.228 -176.616 -161.53 -176.616 -267.839 42.4335 -161.53 42.4335 -103.909 GPRESSURE: 45167000 -111.107 -73.1599 -161.272 -79.7236 -266.219 16.2725 -170.412 70.8033 -149.115 PRESSAVG: 45167000 -50.243 42.7377 -10.5812 42.7377 23.4455 35.0514 -10.5812 35.0514 28.0338 GPRESSAVG: 45167000 -52.4134 43.1686 -11.3393 42.5833 24.3946 34.0801 -10.7905 34.7176 30.4552 TIMING: 45167000 CPU: 35880.9, 0.00896296/step Wall: 35880.9, 0.00896296/step, 12.0328 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45167000 1874.2730 10349.7490 6818.6514 80.1462 -67534.5796 -713.2817 0.0000 0.0000 21892.2864 -27232.7553 309.3710 -49125.0417 -27054.3387 311.6586 -195.6583 -175.4803 310814.2052 0.4121 0.8121 PRESSURE: 45167500 -550.457 384.349 242.659 384.349 -216.862 -53.1385 242.659 -53.1385 -402.959 GPRESSURE: 45167500 -481.93 395.141 266.975 487.913 -146.114 -211.258 484.632 12.1306 -477.809 PRESSAVG: 45167500 27.1382 56.7715 11.42 56.7715 30.3533 -1.75856 11.42 -1.75856 28.0329 GPRESSAVG: 45167500 28.5101 56.9953 13.4868 55.5746 29.0059 -3.23029 11.6852 -0.366756 26.3389 TIMING: 45167500 CPU: 35885.4, 0.00895984/step Wall: 35885.4, 0.00895984/step, 12.0273 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45167500 1875.9731 10230.4907 6840.7098 67.6539 -67586.3909 -623.3015 0.0000 0.0000 22148.5078 -27046.3571 312.9917 -49194.8649 -26867.8146 311.6128 -390.0927 -368.6177 310009.5676 28.5081 27.9516 PRESSURE: 45168000 -418.773 310.433 306.912 310.433 254.344 392.737 306.912 392.737 -202.029 GPRESSURE: 45168000 -352.791 151.437 229.361 194.694 196.922 256.132 296.569 494.219 -190.792 PRESSAVG: 45168000 -1.12603 10.8368 -43.2919 10.8368 -44.2644 34.4376 -43.2919 34.4376 -12.9074 GPRESSAVG: 45168000 -0.0694973 8.48621 -42.8894 10.5792 -44.598 34.8284 -44.2259 34.2818 -13.2103 TIMING: 45168000 CPU: 35889.9, 0.00894806/step Wall: 35889.9, 0.00894806/step, 12.0103 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45168000 1829.6851 10315.9282 6834.9665 89.4643 -67503.9113 -845.7616 0.0000 0.0000 21935.4890 -27344.1397 309.9815 -49279.6287 -27173.5304 309.7938 -122.1526 -115.5537 311220.9878 -19.4326 -19.2926 PRESSURE: 45168500 -262.379 -70.3139 -0.696576 -70.3139 -77.9132 -170.869 -0.696576 -170.869 96.0297 GPRESSURE: 45168500 -272.655 5.3001 -145.92 48.2906 327.416 -197.137 19.6473 -270.645 -137.582 PRESSAVG: 45168500 9.0216 21.2644 -0.709716 21.2644 21.1532 43.2428 -0.709716 43.2428 -5.81514 GPRESSAVG: 45168500 7.52148 20.9235 -1.02605 21.361 22.4261 44.4282 1.88501 42.0742 -3.13509 TIMING: 45168500 CPU: 35894.3, 0.00890083/step Wall: 35894.3, 0.00890083/step, 11.9457 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45168500 1884.4290 10313.1986 6821.3244 92.3504 -67809.0662 -692.8575 0.0000 0.0000 22043.7366 -27346.8848 311.5112 -49390.6214 -27170.1012 309.7124 -81.4210 -27.6069 309766.9441 8.1199 8.9375 LDB: ============= START OF LOAD BALANCING ============== 35896.3 LDB: ============== END OF LOAD BALANCING =============== 35896.3 LDB: =============== DONE WITH MIGRATION ================ 35896.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35896.6 LDB: Largest compute 2531 load 0.037127 is 12.3% of average load 0.301641 LDB: Average compute 0.011371 is 3.8% of average load 0.301641 LDB: TIME 35896.6 LOAD: AVG 0.301641 MAX 0.327934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35896.6 LOAD: AVG 0.301641 MAX 0.327934 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35896.6 LOAD: AVG 0.301641 MAX 0.31967 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35896.6 LDB: =============== DONE WITH MIGRATION ================ 35896.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45169000 -78.124 -331.952 -229.245 -331.952 -437.224 146.021 -229.245 146.021 269.377 GPRESSURE: 45169000 -101.145 -326.362 -199.853 -426.472 -263.357 212.845 -35.0244 48.5737 174.783 PRESSAVG: 45169000 21.3917 -42.7707 -66.5105 -42.7707 -27.4672 7.96258 -66.5105 7.96258 -32.3567 GPRESSAVG: 45169000 20.4881 -42.4913 -66.1666 -43.9169 -28.2743 5.12396 -67.2313 8.80873 -32.1734 TIMING: 45169000 CPU: 35898.8, 0.00893569/step Wall: 35898.8, 0.00893569/step, 11.9912 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45169000 1914.7526 10253.7103 6886.6357 85.1274 -67459.3984 -784.5816 0.0000 0.0000 22090.7300 -27013.0239 312.1753 -49103.7539 -26834.3192 311.2336 -81.9905 -63.2396 312016.1720 -12.8107 -13.3199 PRESSURE: 45169500 228.33 -233.435 614.547 -233.435 -154.884 168.55 614.547 168.55 -168.955 GPRESSURE: 45169500 355.283 -128.614 566.737 -167.416 -192.706 218.036 289.523 -131.619 -172.133 PRESSAVG: 45169500 50.8189 -64.6368 -2.72462 -64.6368 -41.53 0.699737 -2.72462 0.699737 -1.85955 GPRESSAVG: 45169500 51.0458 -64.6431 -3.1404 -63.1892 -41.4135 2.05771 -4.844 -0.76162 -3.1552 TIMING: 45169500 CPU: 35903.2, 0.00890628/step Wall: 35903.2, 0.00890628/step, 11.9505 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45169500 1859.5631 10347.9077 6882.7219 90.4276 -67871.8293 -278.0441 0.0000 0.0000 21960.2374 -27009.0157 310.3312 -48969.2531 -26838.7971 311.4324 -31.8362 -3.1853 311273.9091 2.4765 2.1590 WRITING COORDINATES TO DCD FILE AT STEP 45170000 WRITING COORDINATES TO RESTART FILE AT STEP 45170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45170000 39.8416 -73.4255 -204.887 -73.4255 -244.545 173.566 -204.887 173.566 -133.136 GPRESSURE: 45170000 160.505 -78.663 -235.965 90.9722 -312.379 154.201 -112.187 74.0706 -162.992 PRESSAVG: 45170000 -45.377 -25.7046 0.797872 -25.7046 60.0103 0.0362448 0.797872 0.0362448 15.8145 GPRESSAVG: 45170000 -44.436 -27.7269 2.45169 -26.2236 59.0556 -2.16128 2.00213 2.20845 17.1413 TIMING: 45170000 CPU: 35907.7, 0.00895483/step Wall: 35907.7, 0.00895483/step, 12.0144 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45170000 1838.3614 10477.2125 6874.4832 79.7029 -67498.4716 -732.9113 0.0000 0.0000 22037.9472 -26923.6758 311.4294 -48961.6230 -26762.7405 311.2287 -112.6132 -104.9552 312298.3567 10.1493 10.5870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45170000 LDB: ============= START OF LOAD BALANCING ============== 35910.5 LDB: ============== END OF LOAD BALANCING =============== 35910.5 LDB: =============== DONE WITH MIGRATION ================ 35910.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35910.9 LDB: Largest compute 2459 load 0.037297 is 12.4% of average load 0.300600 LDB: Average compute 0.011348 is 3.8% of average load 0.300600 LDB: TIME 35910.9 LOAD: AVG 0.3006 MAX 0.333164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35910.9 LOAD: AVG 0.3006 MAX 0.333164 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35910.9 LOAD: AVG 0.3006 MAX 0.316571 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35910.9 LDB: =============== DONE WITH MIGRATION ================ 35910.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45170500 -372.234 -212.34 13.873 -212.34 253.06 -1.96598 13.873 -1.96598 -73.5887 GPRESSURE: 45170500 -265.046 -237.318 -42.3933 -237.97 262.62 -35.7956 -24.7953 -111.996 -137.923 PRESSAVG: 45170500 -7.83476 0.371 7.68489 0.371 -1.75704 46.2854 7.68489 46.2854 -19.8657 GPRESSAVG: 45170500 -8.20741 1.41618 7.50748 2.10898 -3.1634 46.0947 4.33674 47.6829 -20.5821 TIMING: 45170500 CPU: 35912.2, 0.00896056/step Wall: 35912.2, 0.00896056/step, 12.0208 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45170500 1880.0029 10353.1937 6879.9022 85.2578 -67738.8080 -593.1560 0.0000 0.0000 21983.1060 -27150.5015 310.6544 -49133.6075 -26977.8381 311.4061 -64.2541 -46.7830 309785.9504 -9.8192 -10.6510 PRESSURE: 45171000 91.493 -62.1837 -119.908 -62.1837 238.232 216.392 -119.908 216.392 377.756 GPRESSURE: 45171000 210.129 0.902405 -43.1666 -66.4766 224.802 35.2649 -152.97 128.05 372.885 PRESSAVG: 45171000 -48.8462 -7.79384 26.1396 -7.79384 31.4733 71.7978 26.1396 71.7978 -18.9309 GPRESSAVG: 45171000 -49.3241 -7.3354 26.3134 -7.03385 31.9908 72.4803 27.7528 73.8581 -20.9589 TIMING: 45171000 CPU: 35916.6, 0.00890338/step Wall: 35916.6, 0.00890338/step, 11.9429 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45171000 1932.1231 10323.0041 6834.2981 90.3464 -68073.3510 -533.9609 0.0000 0.0000 22127.4179 -27300.1222 312.6937 -49427.5402 -27124.6514 310.6571 235.8271 269.2719 310429.9016 -12.1013 -12.7641 PRESSURE: 45171500 362.214 -173.154 -60.4987 -173.154 -62.084 12.3654 -60.4987 12.3654 -332.969 GPRESSURE: 45171500 281.068 -156.758 -211.31 -128.489 -83.7707 33.8458 15.645 25.1238 -144.515 PRESSAVG: 45171500 -72.8875 -0.946536 61.8825 -0.946536 22.5002 -21.0946 61.8825 -21.0946 7.36038 GPRESSAVG: 45171500 -72.9429 -3.72304 60.7383 -0.146671 21.7908 -20.2083 62.0577 -20.547 9.41512 TIMING: 45171500 CPU: 35921.1, 0.00886127/step Wall: 35921.1, 0.00886127/step, 11.8852 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45171500 1914.1258 10314.8354 6829.2751 89.1505 -67814.3325 -650.8252 0.0000 0.0000 21991.6086 -27326.1625 310.7745 -49317.7711 -27149.6231 310.5190 -10.9463 17.5942 309856.3148 -14.3423 -13.9123 LDB: ============= START OF LOAD BALANCING ============== 35924.8 LDB: ============== END OF LOAD BALANCING =============== 35924.8 LDB: =============== DONE WITH MIGRATION ================ 35924.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35925.2 LDB: Largest compute 280 load 0.038536 is 12.7% of average load 0.302557 LDB: Average compute 0.011420 is 3.8% of average load 0.302557 LDB: TIME 35925.2 LOAD: AVG 0.302557 MAX 0.326404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35925.2 LOAD: AVG 0.302557 MAX 0.326404 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35925.2 LOAD: AVG 0.302557 MAX 0.32039 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35925.2 LDB: =============== DONE WITH MIGRATION ================ 35925.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45172000 50.3501 230.854 76.9118 230.854 -278.215 92.4406 76.9118 92.4406 -403.425 GPRESSURE: 45172000 64.4656 57.5819 107.998 55.9399 -307.419 243.742 97.9039 18.908 -336.469 PRESSAVG: 45172000 3.83354 -51.4331 16.7573 -51.4331 7.90758 -22.9221 16.7573 -22.9221 -0.90842 GPRESSAVG: 45172000 3.28835 -51.9268 16.0646 -50.8316 6.49541 -22.3081 17.3277 -24.3588 -0.219522 TIMING: 45172000 CPU: 35925.5, 0.00896521/step Wall: 35925.5, 0.00896521/step, 12.0233 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45172000 1890.5459 10401.9089 6834.0670 79.6378 -67851.5789 -820.0046 0.0000 0.0000 21755.6253 -27709.7988 307.4397 -49465.4241 -27541.3402 309.1203 -210.4298 -193.1408 310303.5400 3.6109 3.1881 PRESSURE: 45172500 116.771 110.42 -20.5005 110.42 -107.124 -37.7619 -20.5005 -37.7619 -629.667 GPRESSURE: 45172500 77.5425 87.5807 -59.4319 128.167 -26.476 6.08467 -40.1434 -42.7282 -650.295 PRESSAVG: 45172500 26.5392 29.247 -33.287 29.247 -50.062 -11.1325 -33.287 -11.1325 2.89878 GPRESSAVG: 45172500 26.8213 27.7603 -34.9116 31.0501 -51.1387 -11.4354 -33.7338 -10.9411 2.78247 TIMING: 45172500 CPU: 35930, 0.00892236/step Wall: 35930, 0.00892236/step, 11.9646 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45172500 1807.7507 10439.4631 6883.7317 91.3091 -68020.4865 -544.7050 0.0000 0.0000 21893.3320 -27449.6049 309.3857 -49342.9369 -27276.1974 308.0635 -206.6735 -199.7430 310760.2891 -6.8747 -7.1783 PRESSURE: 45173000 -579.386 -81.7654 -324.232 -81.7654 103.294 53.7136 -324.232 53.7136 -682.407 GPRESSURE: 45173000 -443.013 -159.796 -339.177 16.0308 186.595 2.30234 -285.086 -94.4884 -777.423 PRESSAVG: 45173000 23.4315 3.54411 -2.46384 3.54411 45.1928 31.6421 -2.46384 31.6421 26.6942 GPRESSAVG: 45173000 25.1056 3.44323 0.814191 1.94341 43.0255 30.4344 -3.07704 31.0293 25.3809 TIMING: 45173000 CPU: 35934.5, 0.00890257/step Wall: 35934.5, 0.00890257/step, 11.9369 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45173000 1885.6006 10339.6177 6876.4608 75.2420 -67516.6263 -855.2020 0.0000 0.0000 21915.1350 -27279.7723 309.6938 -49194.9072 -27113.2249 309.9853 -386.1664 -344.6136 310785.5879 31.7728 31.1707 LDB: ============= START OF LOAD BALANCING ============== 35939.1 LDB: ============== END OF LOAD BALANCING =============== 35939.1 LDB: =============== DONE WITH MIGRATION ================ 35939.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35939.5 LDB: Largest compute 121 load 0.037730 is 12.5% of average load 0.300959 LDB: Average compute 0.011372 is 3.8% of average load 0.300959 LDB: TIME 35939.5 LOAD: AVG 0.300959 MAX 0.328599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35939.5 LOAD: AVG 0.300959 MAX 0.328599 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35939.5 LOAD: AVG 0.300959 MAX 0.318558 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35939.5 LDB: =============== DONE WITH MIGRATION ================ 35939.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45173500 -207.547 286.138 -316.003 286.138 -227.39 -86.5316 -316.003 -86.5316 126.199 GPRESSURE: 45173500 -141.213 206.563 -239.684 243.7 -176.184 -131.278 -204.758 202.437 57.7937 PRESSAVG: 45173500 52.238 -70.3765 34.6548 -70.3765 -38.7564 -22.7836 34.6548 -22.7836 -16.502 GPRESSAVG: 45173500 50.5534 -74.1212 35.9128 -66.9286 -39.1396 -25.1314 35.1517 -22.4809 -17.3819 TIMING: 45173500 CPU: 35939, 0.00899705/step Wall: 35939, 0.00899705/step, 12.0623 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45173500 1857.3155 10269.4532 6849.0936 81.2653 -67630.0405 -777.5642 0.0000 0.0000 21959.7757 -27390.7014 310.3247 -49350.4771 -27223.2988 309.8292 -102.9129 -86.5344 310539.2718 -1.0068 -1.9894 PRESSURE: 45174000 229.087 4.78851 175.143 4.78851 -44.711 -126.824 175.143 -126.824 852.464 GPRESSURE: 45174000 366.616 349.536 196.281 29.5852 -53.7409 -79.9258 71.3717 -129.033 717.619 PRESSAVG: 45174000 24.0958 -10.8609 -25.155 -10.8609 -86.6396 -12.458 -25.155 -12.458 5.3463 GPRESSAVG: 45174000 22.8233 -9.65706 -24.2061 -12.5616 -86.7601 -11.352 -22.9188 -14.1177 4.01072 TIMING: 45174000 CPU: 35943.4, 0.00895578/step Wall: 35943.4, 0.00895579/step, 12.0057 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45174000 1807.3425 10364.8179 6835.4210 74.7605 -67820.2754 -521.1190 0.0000 0.0000 21925.5912 -27333.4612 309.8416 -49259.0524 -27154.9927 309.2865 345.6132 343.4980 310773.6431 -19.0658 -19.9754 PRESSURE: 45174500 117.652 -319.84 -78.3147 -319.84 -32.8125 -326.644 -78.3147 -326.644 -117.385 GPRESSURE: 45174500 134.172 -260.203 -94.2666 -210.634 15.7051 -240.223 118.781 -211.342 -151.204 PRESSAVG: 45174500 -30.3821 -26.9374 -11.1388 -26.9374 -11.7108 4.37904 -11.1388 4.37904 -11.5799 GPRESSAVG: 45174500 -30.8519 -25.0261 -11.3291 -27.2356 -13.0773 6.60497 -12.9926 5.82023 -10.4113 TIMING: 45174500 CPU: 35947.9, 0.00893839/step Wall: 35947.9, 0.00893839/step, 11.9812 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45174500 1900.4015 10265.6125 6840.0741 76.3760 -67777.0646 -621.1191 0.0000 0.0000 22028.4477 -27287.2718 311.2951 -49315.7195 -27113.4688 310.4365 -10.8487 -0.4421 311072.7682 -17.8909 -18.1135 LDB: ============= START OF LOAD BALANCING ============== 35953.4 LDB: ============== END OF LOAD BALANCING =============== 35953.4 LDB: =============== DONE WITH MIGRATION ================ 35953.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35953.8 LDB: Largest compute 280 load 0.043041 is 14.3% of average load 0.301206 LDB: Average compute 0.011369 is 3.8% of average load 0.301206 LDB: TIME 35953.8 LOAD: AVG 0.301206 MAX 0.327466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35953.8 LOAD: AVG 0.301206 MAX 0.327466 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35953.8 LOAD: AVG 0.301206 MAX 0.318968 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35953.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35953.8 WRITING COORDINATES TO DCD FILE AT STEP 45175000 WRITING COORDINATES TO RESTART FILE AT STEP 45175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45175000 -341.489 408.358 240.17 408.358 -601.468 186.737 240.17 186.737 308.284 GPRESSURE: 45175000 -63.2849 421.988 228.685 337.97 -493.891 183.305 265.459 -111.086 28.0179 PRESSAVG: 45175000 21.8355 -45.7751 67.3241 -45.7751 -5.2437 -47.7086 67.3241 -47.7086 22.4474 GPRESSAVG: 45175000 22.1494 -47.0048 65.9025 -45.1847 -4.82268 -46.9234 67.2345 -49.985 22.0247 TIMING: 45175000 CPU: 35952.4, 0.00901966/step Wall: 35952.4, 0.00901966/step, 12.0888 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45175000 1878.6165 10391.2600 6834.8913 81.9945 -67747.4645 -646.7190 0.0000 0.0000 21806.5711 -27400.8501 308.1597 -49207.4212 -27223.9255 310.0055 -211.5578 -176.3861 310420.1366 13.0131 13.1171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45175000 PRESSURE: 45175500 -440.773 89.4908 -83.2935 89.4908 341.317 242.342 -83.2935 242.342 -824.732 GPRESSURE: 45175500 -343.282 -100.617 39.8688 216.068 234.35 208.175 80.4856 238.156 -780.539 PRESSAVG: 45175500 13.3227 -20.4977 -11.6271 -20.4977 21.1064 -42.5118 -11.6271 -42.5118 -26.6697 GPRESSAVG: 45175500 14.0089 -19.9113 -11.6099 -20.2797 21.7105 -43.8156 -11.4986 -42.1339 -24.4055 TIMING: 45175500 CPU: 35956.9, 0.00891819/step Wall: 35956.9, 0.00891819/step, 11.9516 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45175500 1862.5301 10298.6676 6927.2598 82.3873 -67792.6392 -614.9457 0.0000 0.0000 21907.1563 -27329.5837 309.5811 -49236.7400 -27165.1222 310.0223 -308.0631 -296.4906 309988.6565 2.5864 3.7713 PRESSURE: 45176000 299.25 -97.3051 315.054 -97.3051 -57.0955 -164.549 315.054 -164.549 516.263 GPRESSURE: 45176000 494.322 -56.6693 300.829 -242.823 -47.6451 -230.887 134.366 -287.738 399.426 PRESSAVG: 45176000 -6.57095 104.434 16.188 104.434 38.2704 22.4615 16.188 22.4615 -4.17967 GPRESSAVG: 45176000 -7.55966 106.997 16.5183 102.866 36.291 20.8937 16.3634 23.757 -3.10861 TIMING: 45176000 CPU: 35961.4, 0.00901111/step Wall: 35961.4, 0.00901111/step, 12.0749 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45176000 1873.2887 10467.6172 6846.1450 76.3118 -67962.9513 -510.6028 0.0000 0.0000 21951.5088 -27258.6826 310.2079 -49210.1913 -27089.4832 311.4221 252.8058 282.0342 310528.6938 9.1733 8.5409 PRESSURE: 45176500 197.873 -18.6409 -449.259 -18.6409 -288.457 -45.8862 -449.259 -45.8862 -144.016 GPRESSURE: 45176500 148.353 15.0138 -373.513 -31.8429 -428.455 81.7843 -345.968 -237.907 2.60531 PRESSAVG: 45176500 8.76994 -8.11181 -7.3522 -8.11181 -5.39185 19.2462 -7.3522 19.2462 -6.07609 GPRESSAVG: 45176500 8.65351 -5.95317 -8.638 -8.14018 -6.8238 18.1503 -8.61726 17.2823 -4.65434 TIMING: 45176500 CPU: 35965.8, 0.00889475/step Wall: 35965.8, 0.00889475/step, 11.9177 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45176500 1903.4116 10292.9552 6901.7687 100.2069 -67748.0318 -578.9703 0.0000 0.0000 21727.2450 -27401.4147 307.0387 -49128.6597 -27231.3428 309.8915 -78.1999 -92.4988 311221.6285 -0.8993 -0.9415 LDB: ============= START OF LOAD BALANCING ============== 35967.8 LDB: ============== END OF LOAD BALANCING =============== 35967.8 LDB: =============== DONE WITH MIGRATION ================ 35967.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35968.1 LDB: Largest compute 280 load 0.043104 is 14.3% of average load 0.301276 LDB: Average compute 0.011365 is 3.8% of average load 0.301276 LDB: TIME 35968.1 LOAD: AVG 0.301276 MAX 0.323261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35968.1 LOAD: AVG 0.301276 MAX 0.323261 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35968.1 LOAD: AVG 0.301276 MAX 0.319342 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35968.1 LDB: =============== DONE WITH MIGRATION ================ 35968.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45177000 -503.115 -51.7135 151.895 -51.7135 200.927 80.4615 151.895 80.4615 -169.758 GPRESSURE: 45177000 -344.776 -230.486 133.956 -86.2136 -78.7368 12.8965 209.072 -30.8421 0.598223 PRESSAVG: 45177000 -42.4115 38.7471 -70.245 38.7471 68.6811 11.0648 -70.245 11.0648 26.4847 GPRESSAVG: 45177000 -42.9933 36.387 -71.9958 39.0317 67.243 10.4972 -71.2132 10.9926 27.0058 TIMING: 45177000 CPU: 35970.3, 0.0088914/step Wall: 35970.3, 0.0088914/step, 11.912 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45177000 1830.5999 10304.0577 6846.7134 87.0328 -67707.7878 -614.6006 0.0000 0.0000 21963.8444 -27290.1402 310.3822 -49253.9846 -27114.8212 309.4430 -157.3152 -140.9716 310115.4646 17.5848 17.0852 PRESSURE: 45177500 -47.7893 -189.953 -132.256 -189.953 -255.819 40.1908 -132.256 40.1908 -83.519 GPRESSURE: 45177500 73.0521 -368.171 -113.867 -172.418 -268.715 -9.019 -156.159 -36.2947 -216.219 PRESSAVG: 45177500 -95.5405 -12.4662 -52.8105 -12.4662 34.2098 -10.2 -52.8105 -10.2 20.7767 GPRESSAVG: 45177500 -95.8286 -11.9581 -51.8214 -13.4501 35.8845 -10.4572 -52.6482 -10.1186 20.3212 TIMING: 45177500 CPU: 35974.7, 0.0088992/step Wall: 35974.7, 0.0088992/step, 11.9212 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45177500 1895.3992 10343.2766 6930.4782 91.9576 -67652.0376 -791.0726 0.0000 0.0000 21872.1490 -27309.8496 309.0864 -49181.9986 -27146.0550 309.7672 -129.0425 -137.2939 310568.5105 -13.5180 -13.2076 PRESSURE: 45178000 -406.813 292.219 -139.315 292.219 -526.869 383.807 -139.315 383.807 -572.797 GPRESSURE: 45178000 -391.261 278.061 -193.684 355.509 -309.259 272.557 108.455 313.083 -665.644 PRESSAVG: 45178000 -16.0536 37.2369 -8.71725 37.2369 64.7579 -48.2427 -8.71725 -48.2427 -17.5171 GPRESSAVG: 45178000 -16.9612 38.5718 -7.02211 39.9028 65.8656 -48.4526 -9.93253 -50.0863 -17.9477 TIMING: 45178000 CPU: 35979.2, 0.00894951/step Wall: 35979.2, 0.00894951/step, 11.9874 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45178000 1898.7309 10331.1882 6863.8661 68.4678 -67802.2251 -670.7395 0.0000 0.0000 21973.0111 -27337.7006 310.5117 -49310.7117 -27162.0977 310.1962 -502.1597 -455.3881 310860.5570 10.3957 10.3189 LDB: ============= START OF LOAD BALANCING ============== 35982.1 LDB: ============== END OF LOAD BALANCING =============== 35982.1 LDB: =============== DONE WITH MIGRATION ================ 35982.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35982.4 LDB: Largest compute 280 load 0.041844 is 13.9% of average load 0.301387 LDB: Average compute 0.011341 is 3.8% of average load 0.301387 LDB: TIME 35982.4 LOAD: AVG 0.301387 MAX 0.322074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35982.4 LOAD: AVG 0.301387 MAX 0.322074 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35982.4 LOAD: AVG 0.301387 MAX 0.319158 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35982.4 LDB: =============== DONE WITH MIGRATION ================ 35982.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45178500 -222.878 179.388 -467.467 179.388 -86.4425 172.828 -467.467 172.828 -50.874 GPRESSURE: 45178500 -88.3006 177.533 -477.619 18.7072 -158.187 265.962 -373.444 75.9206 -143.444 PRESSAVG: 45178500 -4.37013 6.35799 -35.9357 6.35799 19.2584 -19.8654 -35.9357 -19.8654 -16.9017 GPRESSAVG: 45178500 -4.00006 5.15273 -34.8343 4.39258 17.9501 -20.7456 -37.0165 -20.4336 -18.9332 TIMING: 45178500 CPU: 35983.7, 0.00898612/step Wall: 35983.7, 0.00898612/step, 12.0352 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45178500 1809.0188 10407.6977 6861.0702 81.3553 -67966.8916 -616.3252 0.0000 0.0000 22050.0203 -27374.0546 311.6000 -49424.0749 -27201.0160 309.9196 -120.0649 -129.9771 311334.3310 -0.6711 -1.6611 PRESSURE: 45179000 -648.152 -208.483 346.532 -208.483 445.901 -37.2184 346.532 -37.2184 432.803 GPRESSURE: 45179000 -588.276 -144.512 227.824 -73.3251 547.82 55.1728 336.615 194.402 293.91 PRESSAVG: 45179000 -15.2603 15.16 23.6502 15.16 31.3564 34.1687 23.6502 34.1687 -15.4457 GPRESSAVG: 45179000 -16.8964 14.7402 25.5818 16.6171 32.7519 34.0379 20.3363 32.2378 -14.6969 TIMING: 45179000 CPU: 35988.1, 0.00891108/step Wall: 35988.1, 0.00891108/step, 11.9334 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45179000 1872.3674 10419.7840 6847.8991 80.5955 -67881.3342 -429.6437 0.0000 0.0000 21992.4161 -27097.9157 310.7859 -49090.3319 -26930.3090 310.1245 76.8508 84.4845 312275.4026 0.2168 0.3862 PRESSURE: 45179500 361.341 -120.975 99.7269 -120.975 279.488 263.491 99.7269 263.491 62.9493 GPRESSURE: 45179500 239.306 -51.4101 51.8392 -41.8065 365.704 369.779 129.412 303.491 153.775 PRESSAVG: 45179500 -23.0253 65.5249 32.5213 65.5249 -23.6843 -7.59764 32.5213 -7.59764 -17.1471 GPRESSAVG: 45179500 -25.4409 67.9661 32.7375 66.3984 -23.1423 -6.80261 32.4384 -9.19625 -16.5302 TIMING: 45179500 CPU: 35992.6, 0.00886324/step Wall: 35992.6, 0.00886324/step, 11.8681 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45179500 1884.0251 10372.4013 6874.2353 89.5752 -67838.2759 -457.2135 0.0000 0.0000 22018.9622 -27056.2903 311.1611 -49075.2525 -26875.3866 311.3115 234.5929 252.9285 312342.1397 -21.2856 -21.7045 LDB: ============= START OF LOAD BALANCING ============== 35996.3 LDB: ============== END OF LOAD BALANCING =============== 35996.3 LDB: =============== DONE WITH MIGRATION ================ 35996.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 35996.7 LDB: Largest compute 2564 load 0.038493 is 12.8% of average load 0.301190 LDB: Average compute 0.011348 is 3.8% of average load 0.301190 LDB: TIME 35996.7 LOAD: AVG 0.30119 MAX 0.327731 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 35996.7 LOAD: AVG 0.30119 MAX 0.327731 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 35996.7 LOAD: AVG 0.30119 MAX 0.31823 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 35996.7 LDB: =============== DONE WITH MIGRATION ================ 35996.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45180000 -384.329 113.082 -134.747 113.082 23.6994 -312.614 -134.747 -312.614 -180.098 GPRESSURE: 45180000 -307.992 -7.21239 -148.351 103.562 -107.929 -182.995 57.8669 -332.44 -25.819 PRESSAVG: 45180000 1.00857 36.8137 -27.9003 36.8137 -16.2283 -7.99046 -27.9003 -7.99046 -28.2538 GPRESSAVG: 45180000 3.13931 36.6095 -26.6279 36.4757 -17.43 -7.55517 -27.0653 -9.41747 -27.1019 TIMING: 45180000 CPU: 35997, 0.00892956/step Wall: 35997, 0.00892956/step, 11.9557 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45180000 1905.7522 10456.0912 6883.3428 83.9353 -67539.9093 -622.0557 0.0000 0.0000 21929.2869 -26903.5566 309.8938 -48832.8435 -26733.5731 311.3632 -180.2426 -147.2467 313000.4137 -14.4912 -13.7975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45180000 WRITING COORDINATES TO DCD FILE AT STEP 45180000 WRITING COORDINATES TO RESTART FILE AT STEP 45180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45180500 269.559 -178.522 148.349 -178.522 -680.288 111.442 148.349 111.442 -638.066 GPRESSURE: 45180500 40.974 -156.397 162.751 -198.205 -417.805 -15.4456 126.11 -7.81162 -680.998 PRESSAVG: 45180500 25.0132 20.8855 7.32261 20.8855 -37.0887 -32.2197 7.32261 -32.2197 28.5515 GPRESSAVG: 45180500 23.4553 20.2865 6.5772 18.7062 -36.7501 -33.1068 5.92662 -32.7408 28.6102 TIMING: 45180500 CPU: 36001.5, 0.00887294/step Wall: 36001.5, 0.00887294/step, 11.8787 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45180500 1924.2047 10486.0436 6833.7231 92.4924 -67608.3162 -690.2590 0.0000 0.0000 22102.4336 -26859.6777 312.3406 -48962.1113 -26692.7449 311.8972 -349.5981 -352.6095 311117.0962 5.4920 5.1051 PRESSURE: 45181000 -178.788 139.057 -62.3975 139.057 54.3309 20.27 -62.3975 20.27 443.997 GPRESSURE: 45181000 -69.6187 187.951 0.00236623 150.038 88.8642 -0.264435 -128.551 56.7028 341.554 PRESSAVG: 45181000 18.5483 -10.3549 54.3531 -10.3549 20.603 -33.8786 54.3531 -33.8786 -25.4518 GPRESSAVG: 45181000 19.6886 -10.4595 53.8651 -9.89091 19.0876 -32.5863 57.3678 -34.2933 -24.9793 TIMING: 45181000 CPU: 36005.9, 0.00885969/step Wall: 36005.9, 0.00885969/step, 11.8597 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45181000 1827.1203 10283.9275 6825.0326 86.3621 -67533.5072 -714.8342 0.0000 0.0000 21935.7372 -27290.1616 309.9850 -49225.8988 -27113.1866 311.2701 106.5135 120.2664 311294.4657 4.5665 4.5990 LDB: ============= START OF LOAD BALANCING ============== 36010.5 LDB: ============== END OF LOAD BALANCING =============== 36010.5 LDB: =============== DONE WITH MIGRATION ================ 36010.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36010.9 LDB: Largest compute 280 load 0.038498 is 12.8% of average load 0.301237 LDB: Average compute 0.011369 is 3.8% of average load 0.301237 LDB: TIME 36010.9 LOAD: AVG 0.301237 MAX 0.321511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36010.9 LOAD: AVG 0.301237 MAX 0.321511 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36010.9 LOAD: AVG 0.301237 MAX 0.319257 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36010.9 LDB: =============== DONE WITH MIGRATION ================ 36010.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45181500 -131.283 99.1361 269.284 99.1361 -13.9691 -90.6788 269.284 -90.6788 -700.804 GPRESSURE: 45181500 -45.074 92.4135 275.98 148.838 -30.9049 -139.007 290.978 -45.9387 -752.779 PRESSAVG: 45181500 1.18147 -21.3546 -9.92175 -21.3546 -54.7037 -59.3262 -9.92175 -59.3262 -17.2115 GPRESSAVG: 45181500 0.979392 -21.4592 -11.0499 -20.3697 -54.9951 -59.4334 -9.74984 -58.1893 -17.6314 TIMING: 45181500 CPU: 36010.4, 0.00891109/step Wall: 36010.4, 0.00891109/step, 11.9272 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45181500 1909.0585 10477.4160 6852.8278 79.2501 -67968.3360 -491.1352 0.0000 0.0000 21889.4679 -27251.4508 309.3311 -49140.9187 -27083.3495 311.7638 -282.0186 -276.2527 310104.8542 -23.5779 -23.8824 PRESSURE: 45182000 320.693 -73.3791 -136.797 -73.3791 279.056 136.574 -136.797 136.574 -458.104 GPRESSURE: 45182000 203.456 -266.307 38.5272 131.929 388.18 155.987 -179.315 -45.6576 -387.229 PRESSAVG: 45182000 57.1138 -60.5606 10.5581 -60.5606 -36.4101 -69.3137 10.5581 -69.3137 15.4968 GPRESSAVG: 45182000 58.8596 -60.8014 10.78 -60.1815 -38.0222 -68.2953 10.6795 -68.1381 14.9719 TIMING: 45182000 CPU: 36014.8, 0.00895741/step Wall: 36014.8, 0.00895741/step, 11.988 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45182000 1887.5932 10544.2729 6799.8485 93.4114 -67973.7495 -494.6782 0.0000 0.0000 21994.1239 -27149.1778 310.8101 -49143.3017 -26973.4871 310.6307 47.2151 68.1359 311086.2070 12.0669 11.9364 PRESSURE: 45182500 -37.4292 127.241 186.908 127.241 102.308 296.543 186.908 296.543 -75.4051 GPRESSURE: 45182500 -62.1472 37.5233 -17.6028 -20.7466 46.2734 206.379 263.882 223.695 50.9255 PRESSAVG: 45182500 47.9995 -79.1952 -4.73156 -79.1952 -41.6747 -43.5856 -4.73156 -43.5856 22.883 GPRESSAVG: 45182500 47.1426 -79.3923 -3.9771 -80.5356 -43.6487 -43.8056 -3.53912 -43.8032 23.2647 TIMING: 45182500 CPU: 36019.3, 0.00896736/step Wall: 36019.3, 0.00896736/step, 12.0001 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45182500 1891.8672 10369.9851 6854.9329 78.8719 -67550.1251 -744.3087 0.0000 0.0000 22045.5823 -27053.1943 311.5373 -49098.7766 -26870.8955 311.4835 -3.5087 11.6839 310497.9590 9.7360 8.9195 LDB: ============= START OF LOAD BALANCING ============== 36024.8 LDB: ============== END OF LOAD BALANCING =============== 36024.8 LDB: =============== DONE WITH MIGRATION ================ 36024.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36025.2 LDB: Largest compute 280 load 0.043277 is 14.4% of average load 0.301145 LDB: Average compute 0.011372 is 3.8% of average load 0.301145 LDB: TIME 36025.2 LOAD: AVG 0.301145 MAX 0.331949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36025.2 LOAD: AVG 0.301145 MAX 0.331949 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36025.2 LOAD: AVG 0.301145 MAX 0.31855 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36025.2 LDB: =============== DONE WITH MIGRATION ================ 36025.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45183000 108.123 -4.98313 92.7692 -4.98313 348.301 141.994 92.7692 141.994 110.681 GPRESSURE: 45183000 138.046 -372.898 122.982 -94.0106 358.543 185.959 125.115 -33.3813 199.184 PRESSAVG: 45183000 27.3297 -0.175542 -27.6531 -0.175542 -4.89801 32.917 -27.6531 32.917 -11.0025 GPRESSAVG: 45183000 27.2507 1.08933 -27.711 -0.585532 -6.79917 34.5968 -29.4116 36.1896 -11.2349 TIMING: 45183000 CPU: 36023.8, 0.00892107/step Wall: 36023.8, 0.00892107/step, 11.9369 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45183000 1918.6288 10295.2540 6882.4783 97.0240 -67835.6620 -555.0254 0.0000 0.0000 21800.9727 -27396.3295 308.0806 -49197.3023 -27218.7997 311.2283 189.0352 231.9240 311562.9834 3.8097 3.0722 PRESSURE: 45183500 -99.8352 120.423 212.056 120.423 -123.19 128.273 212.056 128.273 213.472 GPRESSURE: 45183500 77.7652 91.8694 -9.77277 145.451 -184.323 -146.933 148.435 269.128 180.914 PRESSAVG: 45183500 -53.4245 41.9826 18.8354 41.9826 37.9398 -47.9872 18.8354 -47.9872 -11.0884 GPRESSAVG: 45183500 -53.2115 42.1393 17.4904 43.6028 39.5047 -48.7725 19.7402 -48.9785 -10.7115 TIMING: 45183500 CPU: 36028.2, 0.00886646/step Wall: 36028.2, 0.00886647/step, 11.8626 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45183500 1850.5627 10320.6285 6822.3264 70.0092 -67976.2163 -530.5896 0.0000 0.0000 21985.1131 -27458.1659 310.6827 -49443.2790 -27281.8753 309.8719 -3.1844 24.7854 310503.5093 -8.8577 -8.1394 PRESSURE: 45184000 343.937 -494.954 135.079 -494.954 -792.025 -166.473 135.079 -166.473 -256.383 GPRESSURE: 45184000 96.172 -488.23 92.8162 -473.317 -663.118 -153.128 151.118 131.045 -120.694 PRESSAVG: 45184000 27.0784 -34.9601 -41.2491 -34.9601 -55.9755 -114.637 -41.2491 -114.637 -32.6512 GPRESSAVG: 45184000 24.9807 -33.3263 -39.9904 -34.0872 -56.181 -113.99 -41.4149 -117.926 -33.0278 TIMING: 45184000 CPU: 36032.7, 0.00895509/step Wall: 36032.7, 0.00895509/step, 11.9799 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45184000 1889.1438 10386.7790 6864.4029 95.0991 -67683.7655 -583.8949 0.0000 0.0000 22096.4833 -26935.7523 312.2566 -49032.2357 -26765.3004 310.7373 -234.8237 -229.2133 311315.0977 -20.5161 -21.4094 PRESSURE: 45184500 -540.486 -65.2432 -29.6145 -65.2432 -388.029 -145.626 -29.6145 -145.626 -963.417 GPRESSURE: 45184500 -481.054 -29.862 32.0056 -81.6685 -462.696 -142.007 32.002 -160.384 -863.223 PRESSAVG: 45184500 -40.0345 7.69063 -41.9448 7.69063 -6.98857 -55.5825 -41.9448 -55.5825 6.07482 GPRESSAVG: 45184500 -40.0707 5.81481 -41.149 6.64322 -8.63848 -55.5623 -39.2651 -55.045 5.08427 TIMING: 45184500 CPU: 36037.2, 0.0089471/step Wall: 36037.2, 0.0089471/step, 11.968 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45184500 1924.8424 10363.2372 6901.1177 89.3008 -67774.2049 -732.0850 0.0000 0.0000 22206.3888 -27021.4030 313.8097 -49227.7918 -26844.1594 312.0096 -630.6439 -602.3242 311626.0065 -13.6494 -14.5417 LDB: ============= START OF LOAD BALANCING ============== 36039.1 LDB: ============== END OF LOAD BALANCING =============== 36039.1 LDB: =============== DONE WITH MIGRATION ================ 36039.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36039.5 LDB: Largest compute 280 load 0.041394 is 13.8% of average load 0.299423 LDB: Average compute 0.011325 is 3.8% of average load 0.299423 LDB: TIME 36039.5 LOAD: AVG 0.299423 MAX 0.321514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36039.5 LOAD: AVG 0.299423 MAX 0.321514 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36039.5 LOAD: AVG 0.299423 MAX 0.317344 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36039.5 LDB: =============== DONE WITH MIGRATION ================ 36039.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45185000 WRITING COORDINATES TO RESTART FILE AT STEP 45185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45185000 -282.056 237.175 -157.987 237.175 -169.408 105.51 -157.987 105.51 242.795 GPRESSURE: 45185000 -263.291 148.415 -170.793 227.886 -161.632 132.783 26.1849 29.3005 343.558 PRESSAVG: 45185000 17.7406 -25.3603 -2.24123 -25.3603 -72.3773 25.2698 -2.24123 25.2698 -9.00565 GPRESSAVG: 45185000 15.756 -25.3024 -2.31943 -25.9674 -70.3758 23.8666 -2.37405 25.553 -8.67513 TIMING: 45185000 CPU: 36041.7, 0.00899264/step Wall: 36041.7, 0.00899264/step, 12.0277 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45185000 1893.1035 10310.0756 6877.8731 93.1304 -67782.3342 -578.9934 0.0000 0.0000 21799.4207 -27387.7243 308.0586 -49187.1450 -27219.8357 310.6708 -69.5561 -27.1215 311079.0989 -21.2141 -21.0983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45185000 PRESSURE: 45185500 -2.09808 -135.301 105.938 -135.301 -392.269 14.1666 105.938 14.1666 943.503 GPRESSURE: 45185500 159.82 33.7915 282.575 -72.7099 -419.461 -94.6781 29.13 205.053 828.388 PRESSAVG: 45185500 -11.6419 9.01907 6.19395 9.01907 67.382 -58.7168 6.19395 -58.7168 6.35681 GPRESSAVG: 45185500 -12.0273 8.06189 6.83912 8.26689 67.5984 -59.6622 7.16156 -58.2187 6.8539 TIMING: 45185500 CPU: 36046.2, 0.00903583/step Wall: 36046.2, 0.00903583/step, 12.0842 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45185500 1843.5372 10321.7188 6830.1716 88.4663 -68000.7402 -526.8486 0.0000 0.0000 21871.6836 -27572.0114 309.0798 -49443.6949 -27406.2086 309.9194 183.0451 189.5824 310027.7393 20.6990 20.8083 PRESSURE: 45186000 -346.906 -73.0513 255.605 -73.0513 -53.143 -38.8247 255.605 -38.8247 251.203 GPRESSURE: 45186000 -356.173 19.5403 189.153 31.2279 -89.8635 4.2623 301.419 33.9608 310.042 PRESSAVG: 45186000 9.69736 -27.6263 -15.1405 -27.6263 16.6345 -12.2892 -15.1405 -12.2892 43.8565 GPRESSAVG: 45186000 11.1311 -28.7331 -16.5206 -26.1486 15.6737 -13.5901 -16.4691 -12.2261 44.0187 TIMING: 45186000 CPU: 36050.7, 0.00898249/step Wall: 36050.7, 0.00898249/step, 12.0116 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45186000 1916.0125 10328.5972 6860.3119 88.4184 -67743.0845 -680.7198 0.0000 0.0000 21975.6309 -27254.8336 310.5487 -49230.4645 -27076.8512 309.7651 -49.6154 -45.3315 311122.9058 23.3961 23.6079 LDB: ============= START OF LOAD BALANCING ============== 36053.5 LDB: ============== END OF LOAD BALANCING =============== 36053.5 LDB: =============== DONE WITH MIGRATION ================ 36053.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36053.9 LDB: Largest compute 280 load 0.042703 is 14.2% of average load 0.300156 LDB: Average compute 0.011339 is 3.8% of average load 0.300156 LDB: TIME 36053.9 LOAD: AVG 0.300156 MAX 0.324464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36053.9 LOAD: AVG 0.300156 MAX 0.324464 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36053.9 LOAD: AVG 0.300156 MAX 0.317581 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36053.9 LDB: =============== DONE WITH MIGRATION ================ 36053.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45186500 362.354 -89.1036 -527.448 -89.1036 331.93 -115.638 -527.448 -115.638 260.787 GPRESSURE: 45186500 314.691 -231.489 -422.812 153.827 402.193 -75.7774 -536.997 -397.546 333.235 PRESSAVG: 45186500 22.8453 -11.706 10.2336 -11.706 -12.9924 -15.5922 10.2336 -15.5922 33.5203 GPRESSAVG: 45186500 22.2048 -12.6779 8.97721 -12.2618 -11.5249 -16.5771 9.03577 -17.6687 34.3995 TIMING: 45186500 CPU: 36055.2, 0.00901106/step Wall: 36055.2, 0.00901106/step, 12.0485 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45186500 1804.7659 10306.8936 6863.5013 91.0396 -67788.4253 -533.1171 0.0000 0.0000 22048.3497 -27206.9922 311.5764 -49255.3420 -27024.9517 309.6357 318.3569 350.0394 311600.9764 14.4577 15.0265 PRESSURE: 45187000 466.588 60.2958 137.767 60.2958 850.342 140.713 137.767 140.713 399.667 GPRESSURE: 45187000 418.307 -138.898 91.9318 70.9729 777.775 87.8672 285.708 87.6855 537.685 PRESSAVG: 45187000 -46.3665 17.9997 49.6729 17.9997 58.444 -12.0581 49.6729 -12.0581 -14.422 GPRESSAVG: 45187000 -46.3003 17.8819 49.5068 16.4531 58.2374 -13.574 47.9518 -9.09368 -14.7071 TIMING: 45187000 CPU: 36059.6, 0.00892253/step Wall: 36059.6, 0.00892253/step, 11.9289 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45187000 1813.0736 10404.3784 6820.9424 84.6975 -67736.1890 -481.2320 0.0000 0.0000 21831.2074 -27263.1216 308.5078 -49094.3291 -27092.7482 310.4250 572.1992 577.9221 309531.3765 -0.7815 -0.9233 PRESSURE: 45187500 -718.507 -474.622 -250.435 -474.622 -36.5265 268.378 -250.435 268.378 -381.21 GPRESSURE: 45187500 -743.437 -453.226 -275.692 -570.597 122.879 244.879 -267.49 39.0329 -459.991 PRESSAVG: 45187500 7.3822 41.8657 -2.92724 41.8657 28.9934 -18.8786 -2.92724 -18.8786 -8.72481 GPRESSAVG: 45187500 8.44411 42.3897 -3.16722 41.5603 28.607 -16.4474 -0.91299 -20.8429 -9.1663 TIMING: 45187500 CPU: 36064.1, 0.00886932/step Wall: 36064.1, 0.00886932/step, 11.8566 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45187500 1912.8340 10346.3438 6836.8008 64.3952 -68191.8058 -439.9257 0.0000 0.0000 21777.8408 -27693.5167 307.7537 -49471.3575 -27515.5042 309.4740 -378.7478 -360.1831 310795.2650 9.2169 9.2949 LDB: ============= START OF LOAD BALANCING ============== 36067.8 LDB: ============== END OF LOAD BALANCING =============== 36067.8 LDB: =============== DONE WITH MIGRATION ================ 36067.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36068.2 LDB: Largest compute 280 load 0.040960 is 13.6% of average load 0.300472 LDB: Average compute 0.011312 is 3.8% of average load 0.300472 LDB: TIME 36068.2 LOAD: AVG 0.300472 MAX 0.32457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36068.2 LOAD: AVG 0.300472 MAX 0.32457 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36068.2 LOAD: AVG 0.300472 MAX 0.318499 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36068.2 LDB: =============== DONE WITH MIGRATION ================ 36068.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45188000 351.692 61.7979 -140.457 61.7979 -36.3107 93.7743 -140.457 93.7743 4.09022 GPRESSURE: 45188000 185.008 -156.987 -133.891 -118.966 79.4015 191.533 63.7583 40.4864 87.8214 PRESSAVG: 45188000 -36.369 -11.8271 59.8442 -11.8271 -0.245127 1.02195 59.8442 1.02195 -7.89767 GPRESSAVG: 45188000 -35.8681 -12.4916 60.3403 -11.419 1.99572 1.53314 58.6146 1.07263 -9.16732 TIMING: 45188000 CPU: 36068.5, 0.008938/step Wall: 36068.5, 0.008938/step, 11.9471 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45188000 1905.8223 10223.5930 6867.9710 83.2436 -67930.6273 -492.9081 0.0000 0.0000 21753.9038 -27589.0016 307.4154 -49342.9055 -27425.5049 308.5032 106.4905 117.4104 311299.8926 -14.8373 -14.3466 PRESSURE: 45188500 -825.297 240.027 -84.7126 240.027 -314.685 54.6462 -84.7126 54.6462 7.22164 GPRESSURE: 45188500 -690.306 225.807 -268.801 135.507 -243.409 197.393 86.7958 119.751 -129.55 PRESSAVG: 45188500 -75.9735 -45.0971 3.16537 -45.0971 40.0893 -28.8468 3.16537 -28.8468 21.9121 GPRESSAVG: 45188500 -75.8913 -43.2873 3.41036 -45.0466 39.0691 -28.8028 3.6466 -29.6568 19.8969 TIMING: 45188500 CPU: 36073, 0.00891452/step Wall: 36073, 0.00891451/step, 11.9145 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45188500 1942.9086 10251.5898 6848.7786 78.0370 -67714.6978 -590.2179 0.0000 0.0000 22040.0341 -27143.5676 311.4589 -49183.6016 -26976.9948 308.6255 -377.5869 -354.4213 311512.8518 -4.6573 -5.6418 PRESSURE: 45189000 -56.3039 43.7744 -81.34 43.7744 183.984 -477.621 -81.34 -477.621 -97.4333 GPRESSURE: 45189000 -35.8911 -263.766 105.385 156.638 291.915 -356.766 -29.9398 -313.345 -185.954 PRESSAVG: 45189000 -50.3863 2.84092 3.78855 2.84092 49.3221 -22.8789 3.78855 -22.8789 5.06815 GPRESSAVG: 45189000 -49.5615 4.87272 3.42349 2.25026 48.194 -22.4218 4.10895 -20.5174 6.29444 TIMING: 45189000 CPU: 36077.5, 0.00893383/step Wall: 36077.5, 0.00893383/step, 11.9391 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45189000 1867.6019 10353.6440 6789.9462 97.9972 -67920.9059 -492.0740 0.0000 0.0000 21937.4044 -27366.3861 310.0085 -49303.7905 -27187.9024 309.7900 10.0824 23.3569 312253.5745 1.3346 1.6423 LDB: ============= START OF LOAD BALANCING ============== 36082.1 LDB: ============== END OF LOAD BALANCING =============== 36082.1 LDB: =============== DONE WITH MIGRATION ================ 36082.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36082.5 LDB: Largest compute 280 load 0.038581 is 12.8% of average load 0.300332 LDB: Average compute 0.011361 is 3.8% of average load 0.300332 LDB: TIME 36082.5 LOAD: AVG 0.300332 MAX 0.321907 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36082.5 LOAD: AVG 0.300332 MAX 0.321907 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36082.5 LOAD: AVG 0.300332 MAX 0.318249 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36082.5 LDB: =============== DONE WITH MIGRATION ================ 36082.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45189500 215.965 -288.265 265.416 -288.265 14.9309 181.354 265.416 181.354 -283.131 GPRESSURE: 45189500 190.4 -331.289 212.632 -369.159 65.1104 156.41 345.347 256.925 -256.919 PRESSAVG: 45189500 -27.7073 3.6791 -3.72135 3.6791 32.8845 -5.42215 -3.72135 -5.42215 -5.72211 GPRESSAVG: 45189500 -26.6953 2.55449 -2.42795 2.4298 31.2878 -7.23255 -5.37222 -7.93618 -4.06237 TIMING: 45189500 CPU: 36082, 0.00898775/step Wall: 36082, 0.00898775/step, 12.0099 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45189500 1836.0256 10280.2759 6853.1094 85.2108 -68094.9376 -322.2565 0.0000 0.0000 21998.9378 -27363.6347 310.8781 -49362.5725 -27199.1926 309.0784 -17.4117 -0.4695 311484.7592 -0.1817 0.1767 WRITING COORDINATES TO DCD FILE AT STEP 45190000 WRITING COORDINATES TO RESTART FILE AT STEP 45190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45190000 -64.0383 -95.7612 -93.3914 -95.7612 -60.9751 73.5139 -93.3914 73.5139 249.676 GPRESSURE: 45190000 -26.6788 43.0955 18.4305 22.9106 57.6857 134.457 -30.2172 162.069 149.296 PRESSAVG: 45190000 0.532102 65.9589 52.2923 65.9589 33.3161 -67.9024 52.2923 -67.9024 -11.2117 GPRESSAVG: 45190000 -0.445823 64.2161 54.5053 65.2287 33.4454 -68.3186 51.2603 -67.7903 -11.4254 TIMING: 45190000 CPU: 36086.5, 0.00903645/step Wall: 36086.5, 0.00903645/step, 12.0737 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45190000 1817.9969 10394.6783 6844.8200 93.4370 -67628.4593 -686.3441 0.0000 0.0000 21780.5848 -27383.2864 307.7924 -49163.8712 -27208.7665 308.7016 41.5541 60.1011 313046.7913 7.5455 7.1914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45190000 PRESSURE: 45190500 -658.305 -307.267 -29.9863 -307.267 -473.673 525.903 -29.9863 525.903 270.006 GPRESSURE: 45190500 -371.188 -340.061 200.872 -286.939 -590.66 388.87 -41.3878 399.142 107.08 PRESSAVG: 45190500 30.8035 12.7071 82.3272 12.7071 -31.6255 19.0128 82.3272 19.0128 1.96305 GPRESSAVG: 45190500 31.9035 12.6581 81.4646 14.5639 -31.4293 19.355 83.875 17.3191 1.08567 TIMING: 45190500 CPU: 36091, 0.0089606/step Wall: 36091, 0.0089606/step, 11.9711 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45190500 1896.8123 10231.9827 6807.5228 84.2126 -67808.1877 -650.2610 0.0000 0.0000 21980.5994 -27457.3189 310.6189 -49437.9183 -27277.5659 309.7616 -287.3241 -284.9228 311813.8204 0.3803 0.5200 LDB: ============= START OF LOAD BALANCING ============== 36096.5 LDB: ============== END OF LOAD BALANCING =============== 36096.5 LDB: =============== DONE WITH MIGRATION ================ 36096.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36096.9 LDB: Largest compute 280 load 0.043321 is 14.4% of average load 0.301034 LDB: Average compute 0.011340 is 3.8% of average load 0.301034 LDB: TIME 36096.9 LOAD: AVG 0.301034 MAX 0.327028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36096.9 LOAD: AVG 0.301034 MAX 0.327028 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36096.9 LOAD: AVG 0.301034 MAX 0.31883 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36096.9 LDB: =============== DONE WITH MIGRATION ================ 36096.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45191000 -151.738 -140.488 14.0581 -140.488 -809.757 -225.989 14.0581 -225.989 556.17 GPRESSURE: 45191000 -63.0857 -111.951 76.8825 -58.1084 -730.809 -176.913 -117.16 -140.75 405.137 PRESSAVG: 45191000 -3.95759 -36.0061 16.5667 -36.0061 -47.9971 8.57398 16.5667 8.57398 -14.9976 GPRESSAVG: 45191000 -4.34216 -36.6387 16.1717 -35.2026 -49.9606 8.40846 15.6054 9.84612 -15.9874 TIMING: 45191000 CPU: 36095.5, 0.0090099/step Wall: 36095.5, 0.0090099/step, 12.0357 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45191000 1810.6991 10355.5392 6811.8967 83.5603 -67993.6621 -500.4358 0.0000 0.0000 22078.6575 -27353.7451 312.0047 -49432.4025 -27172.6504 308.4308 -135.1082 -129.5859 311320.4979 -22.3174 -23.4301 PRESSURE: 45191500 -787.19 -18.7795 9.69366 -18.7795 -1076.57 212.323 9.69366 212.323 -264.496 GPRESSURE: 45191500 -580.027 -48.9979 31.0339 -6.49197 -1001.27 303.447 71.6233 197.502 -502.398 PRESSAVG: 45191500 27.3364 -2.14858 -31.4591 -2.14858 5.65247 5.9248 -31.4591 5.9248 -35.5222 GPRESSAVG: 45191500 27.9024 -3.30078 -31.0463 -2.80107 5.62137 4.12663 -31.3856 6.68024 -34.7113 TIMING: 45191500 CPU: 36100, 0.00897296/step Wall: 36100, 0.00897296/step, 11.9851 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45191500 1841.2069 10265.6591 6853.3671 77.9493 -67646.5037 -747.3475 0.0000 0.0000 21867.8157 -27487.8530 309.0251 -49355.6687 -27311.2764 310.0522 -709.4203 -694.5644 312083.4452 -0.8445 -0.3959 PRESSURE: 45192000 246.878 60.0359 -86.29 60.0359 426.029 -95.2491 -86.29 -95.2491 727.51 GPRESSURE: 45192000 352.458 108.73 -96.5748 -15.4517 465.996 -15.7776 14.1825 28.7369 658.284 PRESSAVG: 45192000 -8.18296 -30.089 -34.4359 -30.089 -7.00905 17.2702 -34.4359 17.2702 -0.161426 GPRESSAVG: 45192000 -8.02122 -29.7099 -34.4218 -31.6187 -7.4663 16.6247 -36.8417 19.7267 -1.5434 TIMING: 45192000 CPU: 36104.5, 0.00900951/step Wall: 36104.5, 0.00900951/step, 12.0327 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45192000 1903.0149 10363.2788 6838.3948 74.9404 -68156.4763 -328.5129 0.0000 0.0000 21884.4093 -27420.9511 309.2596 -49305.3604 -27254.2925 310.4940 466.8056 492.2458 311210.8402 -5.1178 -5.6770 PRESSURE: 45192500 163.747 219.383 155.473 219.383 990.249 272.566 155.473 272.566 760.975 GPRESSURE: 45192500 373.769 28.6282 44.7356 255.808 812.854 318.957 50.9858 262.554 811.369 PRESSAVG: 45192500 -37.068 -85.4397 47.1895 -85.4397 45.7429 2.19914 47.1895 2.19914 -11.9175 GPRESSAVG: 45192500 -34.9775 -87.1486 46.1079 -86.6808 44.4927 2.20768 43.6152 3.57691 -10.9526 TIMING: 45192500 CPU: 36108.9, 0.00890707/step Wall: 36108.9, 0.00890707/step, 11.8946 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45192500 1848.5518 10503.4024 6867.0885 90.3176 -68167.8824 -574.3814 0.0000 0.0000 22108.4538 -27324.4498 312.4257 -49432.9036 -27142.0446 310.9080 638.3236 665.9973 309124.6194 -1.0809 -0.4791 LDB: ============= START OF LOAD BALANCING ============== 36110.9 LDB: ============== END OF LOAD BALANCING =============== 36110.9 LDB: =============== DONE WITH MIGRATION ================ 36110.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36111.2 LDB: Largest compute 280 load 0.041262 is 13.7% of average load 0.302148 LDB: Average compute 0.011417 is 3.8% of average load 0.302148 LDB: TIME 36111.2 LOAD: AVG 0.302148 MAX 0.329954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36111.2 LOAD: AVG 0.302148 MAX 0.329954 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36111.2 LOAD: AVG 0.302148 MAX 0.319519 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36111.2 LDB: =============== DONE WITH MIGRATION ================ 36111.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45193000 92.7748 337.811 135.65 337.811 -62.311 -271.328 135.65 -271.328 -56.4454 GPRESSURE: 45193000 217.166 409.246 59.9556 222.048 -69.798 -240.491 301.475 -219.108 -171.724 PRESSAVG: 45193000 13.925 -6.12692 -45.7178 -6.12692 3.11485 9.6872 -45.7178 9.6872 35.7054 GPRESSAVG: 45193000 11.998 -7.71847 -45.5389 -5.45041 5.07955 11.9864 -43.3169 9.2636 34.8668 TIMING: 45193000 CPU: 36113.4, 0.00897415/step Wall: 36113.4, 0.00897415/step, 11.983 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45193000 1825.4053 10388.3006 6815.5671 84.1609 -67959.0259 -629.9360 0.0000 0.0000 21789.0094 -27686.5187 307.9115 -49475.5280 -27521.0665 308.9301 -8.6605 -8.1187 310876.2630 17.5818 17.3148 PRESSURE: 45193500 -526.861 71.8568 -179.703 71.8568 -208.953 10.5736 -179.703 10.5736 538.333 GPRESSURE: 45193500 -371.564 -176.616 -273.282 330.634 -264.833 -76.5206 -26.9054 76.7741 478.548 PRESSAVG: 45193500 -44.8166 -40.0162 51.5818 -40.0162 29.536 -42.6987 51.5818 -42.6987 -20.0874 GPRESSAVG: 45193500 -44.2058 -38.3085 49.418 -42.4172 28.286 -43.78 50.7793 -43.1463 -19.7334 TIMING: 45193500 CPU: 36117.9, 0.00890714/step Wall: 36117.9, 0.00890714/step, 11.8923 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45193500 1901.1376 10332.5358 6910.2539 100.6785 -67872.7673 -654.4412 0.0000 0.0000 21800.4817 -27482.1210 308.0736 -49282.6027 -27311.7441 308.4733 -65.8270 -52.6164 309812.1782 -11.7893 -11.8844 PRESSURE: 45194000 -358.929 117.759 -278.298 117.759 -354.074 -46.9066 -278.298 -46.9066 -130.337 GPRESSURE: 45194000 -407.571 247.784 -505.919 19.4581 -373.907 113.747 -262.943 -199.625 45.1921 PRESSAVG: 45194000 -49.1218 -39.139 0.258231 -39.139 49.1513 -63.4012 0.258231 -63.4012 7.12754 GPRESSAVG: 45194000 -48.9274 -39.6886 2.35129 -39.2809 50.1122 -63.4277 -1.91699 -62.8308 6.48298 TIMING: 45194000 CPU: 36122.3, 0.00896876/step Wall: 36122.3, 0.00896876/step, 11.9733 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45194000 1864.1187 10356.1308 6857.0093 77.5587 -67920.1930 -658.1901 0.0000 0.0000 21991.6647 -27431.9010 310.7753 -49423.5657 -27248.4837 309.5955 -281.1135 -245.4286 310783.7225 2.3857 2.5559 LDB: ============= START OF LOAD BALANCING ============== 36125.2 LDB: ============== END OF LOAD BALANCING =============== 36125.2 LDB: =============== DONE WITH MIGRATION ================ 36125.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36125.5 LDB: Largest compute 280 load 0.039901 is 13.3% of average load 0.301049 LDB: Average compute 0.011311 is 3.8% of average load 0.301049 LDB: TIME 36125.5 LOAD: AVG 0.301049 MAX 0.331779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36125.5 LOAD: AVG 0.301049 MAX 0.331779 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36125.5 LOAD: AVG 0.301049 MAX 0.318476 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36125.5 LDB: =============== DONE WITH MIGRATION ================ 36125.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45194500 -623.696 218.779 -59.8971 218.779 313.503 171.979 -59.8971 171.979 -249.682 GPRESSURE: 45194500 -511.29 306.817 -108.913 143.895 316.349 -44.446 -18.3214 135.803 -347.097 PRESSAVG: 45194500 28.4452 -0.544341 -6.68448 -0.544341 -55.6309 -15.4755 -6.68448 -15.4755 -13.705 GPRESSAVG: 45194500 28.4867 -1.11456 -7.45529 -0.684398 -55.4916 -15.9196 -7.74897 -16.8062 -13.4891 TIMING: 45194500 CPU: 36126.8, 0.00897413/step Wall: 36126.8, 0.00897413/step, 11.9792 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45194500 1879.5893 10336.7481 6837.1530 87.4184 -68000.0884 -642.2070 0.0000 0.0000 21910.1799 -27591.2067 309.6238 -49501.3865 -27428.3102 309.0018 -186.6249 -180.6791 311862.6144 -13.6302 -13.4980 WRITING COORDINATES TO DCD FILE AT STEP 45195000 WRITING COORDINATES TO RESTART FILE AT STEP 45195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45195000 -155.226 -87.4789 -77.2094 -87.4789 491.547 84.3194 -77.2094 84.3194 166.157 GPRESSURE: 45195000 -144.732 26.945 -91.1067 81.3885 468.954 140.772 36.5283 14.4029 216.422 PRESSAVG: 45195000 66.1665 -40.1857 4.54443 -40.1857 -0.220835 -0.35211 4.54443 -0.35211 -12.0962 GPRESSAVG: 45195000 67.0206 -39.5287 2.35385 -42.1978 -0.316932 -1.6177 4.24424 0.785819 -11.8029 TIMING: 45195000 CPU: 36131.4, 0.00922529/step Wall: 36131.4, 0.00922529/step, 12.3132 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45195000 1844.4572 10248.6966 6804.1249 67.7139 -67794.0196 -679.4777 0.0000 0.0000 21850.8309 -27657.6738 308.7851 -49508.5046 -27490.1927 308.7825 167.4925 180.2147 311413.2254 17.9498 18.3003 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45195000 PRESSURE: 45195500 -9.22937 239.513 191.14 239.513 514.241 -118.395 191.14 -118.395 65.0485 GPRESSURE: 45195500 -141.84 169.892 27.2186 259.924 513.43 -58.6674 135.833 -61.7369 230.828 PRESSAVG: 45195500 -66.3921 -13.3318 0.967994 -13.3318 1.45429 67.5125 0.967994 67.5125 6.14786 GPRESSAVG: 45195500 -66.9337 -16.13 2.70733 -11.1912 0.29077 66.6419 -0.463567 68.4055 5.87288 TIMING: 45195500 CPU: 36135.9, 0.00892161/step Wall: 36135.9, 0.00892161/step, 11.9066 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45195500 1833.7052 10264.2751 6857.2252 73.9611 -67827.3186 -573.8069 0.0000 0.0000 21811.8965 -27560.0625 308.2349 -49371.9589 -27389.1417 308.4976 190.0201 200.8061 310163.5609 -19.5967 -20.2567 LDB: ============= START OF LOAD BALANCING ============== 36139.6 LDB: ============== END OF LOAD BALANCING =============== 36139.6 LDB: =============== DONE WITH MIGRATION ================ 36139.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36140 LDB: Largest compute 280 load 0.044591 is 14.8% of average load 0.300632 LDB: Average compute 0.011373 is 3.8% of average load 0.300632 LDB: TIME 36140 LOAD: AVG 0.300632 MAX 0.322151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36140 LOAD: AVG 0.300632 MAX 0.322151 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36140 LOAD: AVG 0.300632 MAX 0.318616 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36140 LDB: =============== DONE WITH MIGRATION ================ 36140 Info: useSync: 1 useProxySync: 0 PRESSURE: 45196000 -298.713 -273.417 164.045 -273.417 -678.92 -361.56 164.045 -361.56 -378.423 GPRESSURE: 45196000 -299.588 -172.437 279.858 -156.38 -694.205 -311.717 -57.6489 -24.0016 -321.962 PRESSAVG: 45196000 -42.7885 -6.09893 2.499 -6.09893 36.7818 54.0248 2.499 54.0248 3.07213 GPRESSAVG: 45196000 -41.899 -7.02497 2.33986 -7.24477 37.0799 53.8217 2.59997 54.214 2.4224 TIMING: 45196000 CPU: 36140.4, 0.00891574/step Wall: 36140.4, 0.00891574/step, 11.8976 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45196000 1928.1770 10330.8402 6819.6805 75.0593 -67681.4441 -772.1004 0.0000 0.0000 21928.9507 -27370.8367 309.8891 -49299.7875 -27199.0201 309.0520 -452.0185 -438.5853 311833.1898 -0.9782 -0.7989 PRESSURE: 45196500 -431.934 -143.329 -253.671 -143.329 -147.56 617.416 -253.671 617.416 -373.094 GPRESSURE: 45196500 -494.329 -375.368 -270.22 68.5049 -18.0498 629.072 -24.1045 709.173 -430.435 PRESSAVG: 45196500 51.7193 57.8118 60.3557 57.8118 58.1266 17.3477 60.3557 17.3477 -10.3233 GPRESSAVG: 45196500 51.8691 57.2831 61.4992 59.6604 58.6986 15.8298 60.2801 16.7774 -9.76569 TIMING: 45196500 CPU: 36144.8, 0.0089184/step Wall: 36144.8, 0.0089184/step, 11.8999 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45196500 1885.1083 10428.6276 6868.6324 76.9521 -67683.8908 -795.3731 0.0000 0.0000 21917.3630 -27302.5806 309.7253 -49219.9436 -27138.5565 310.4834 -317.5294 -314.2711 310798.6736 33.1742 33.6007 PRESSURE: 45197000 151.312 -98.3958 93.7556 -98.3958 -68.5108 -375.22 93.7556 -375.22 155.653 GPRESSURE: 45197000 138.259 -83.6974 170.285 -160.278 -7.32003 -375.696 56.6226 23.0569 186.702 PRESSAVG: 45197000 -0.544259 7.84189 -11.0272 7.84189 44.185 32.9278 -11.0272 32.9278 35.1896 GPRESSAVG: 45197000 -0.369039 7.91496 -10.8488 4.68095 45.168 32.2209 -10.6883 32.4213 33.2409 TIMING: 45197000 CPU: 36149.3, 0.00904607/step Wall: 36149.3, 0.00904607/step, 12.069 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45197000 1833.4348 10295.2539 6838.0454 83.6964 -67823.6359 -514.5160 0.0000 0.0000 21774.4605 -27513.2609 307.7059 -49287.7213 -27337.2326 309.1503 79.4849 105.8804 310957.1078 26.2768 26.0133 LDB: ============= START OF LOAD BALANCING ============== 36154 LDB: ============== END OF LOAD BALANCING =============== 36154 LDB: =============== DONE WITH MIGRATION ================ 36154 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36154.3 LDB: Largest compute 280 load 0.040745 is 13.6% of average load 0.300310 LDB: Average compute 0.011310 is 3.8% of average load 0.300310 LDB: TIME 36154.3 LOAD: AVG 0.30031 MAX 0.320595 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36154.3 LOAD: AVG 0.30031 MAX 0.320595 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36154.3 LOAD: AVG 0.30031 MAX 0.318171 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36154.3 LDB: =============== DONE WITH MIGRATION ================ 36154.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45197500 139.743 -241.114 -140.462 -241.114 852.229 77.9864 -140.462 77.9864 689.215 GPRESSURE: 45197500 286.748 -378.101 -97.5747 -266.118 788.68 137.648 -188.444 248.201 646.202 PRESSAVG: 45197500 13.3615 45.0029 21.5767 45.0029 -21.6766 -21.5026 21.5767 -21.5026 20.3535 GPRESSAVG: 45197500 13.1416 45.3199 19.5954 44.1945 -20.5821 -21.4995 24.6328 -23.0184 20.4379 TIMING: 45197500 CPU: 36153.8, 0.008966/step Wall: 36153.8, 0.00896599/step, 11.9609 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45197500 1781.2807 10179.7422 6775.8858 76.7406 -67790.4109 -422.8645 0.0000 0.0000 21877.3419 -27522.2842 309.1598 -49399.6260 -27345.7474 308.3353 560.3953 573.8763 312595.1237 4.0128 4.3324 PRESSURE: 45198000 16.9788 -202.767 -177.264 -202.767 -167.423 517.484 -177.264 517.484 -990.854 GPRESSURE: 45198000 39.4396 -186.426 -210.187 -372.176 -324.264 456.633 -13.4029 82.4204 -884.243 PRESSAVG: 45198000 31.6013 2.53304 -2.06135 2.53304 -52.9211 52.4237 -2.06135 52.4237 -6.00157 GPRESSAVG: 45198000 30.11 2.47851 -2.43598 3.45124 -52.5975 52.2723 -3.16826 50.3341 -5.79537 TIMING: 45198000 CPU: 36158.3, 0.00900371/step Wall: 36158.3, 0.00900372/step, 12.01 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45198000 1854.3376 10468.0896 6876.7203 80.3955 -67883.5155 -686.0235 0.0000 0.0000 21948.5706 -27341.4254 310.1663 -49289.9960 -27170.9398 308.6203 -380.4327 -389.6891 311602.5134 -9.1071 -9.4276 PRESSURE: 45198500 -203.555 -111.573 -243.118 -111.573 -337.532 25.4393 -243.118 25.4393 -137.769 GPRESSURE: 45198500 -9.85491 -188.002 -299.309 -32.5305 -543.081 -22.3962 -351.221 -142.12 -103.137 PRESSAVG: 45198500 10.9875 -12.4916 -18.2726 -12.4916 -40.3693 16.3591 -18.2726 16.3591 -40.4733 GPRESSAVG: 45198500 13.5877 -11.4636 -13.4648 -12.5853 -38.161 12.7593 -21.7886 17.8274 -41.512 TIMING: 45198500 CPU: 36162.8, 0.00895832/step Wall: 36162.8, 0.00895832/step, 11.9482 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45198500 1875.6137 10237.3183 6814.3858 97.0772 -67549.5508 -696.7757 0.0000 0.0000 21868.9127 -27353.0188 309.0406 -49221.9315 -27181.8294 310.0792 -226.2854 -218.6909 311619.8094 -23.2851 -22.0284 LDB: ============= START OF LOAD BALANCING ============== 36168.3 LDB: ============== END OF LOAD BALANCING =============== 36168.3 LDB: =============== DONE WITH MIGRATION ================ 36168.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36168.7 LDB: Largest compute 280 load 0.039066 is 13.0% of average load 0.300488 LDB: Average compute 0.011328 is 3.8% of average load 0.300488 LDB: TIME 36168.7 LOAD: AVG 0.300488 MAX 0.320844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36168.7 LOAD: AVG 0.300488 MAX 0.320844 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36168.7 LOAD: AVG 0.300488 MAX 0.317887 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36168.7 LDB: =============== DONE WITH MIGRATION ================ 36168.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45199000 -369.026 167.895 16.8988 167.895 -212.92 43.4181 16.8988 43.4181 355.71 GPRESSURE: 45199000 -289.602 253.279 38.251 27.7669 -242.474 117.189 -6.15568 193.129 394.063 PRESSAVG: 45199000 97.1372 24.2737 30.4522 24.2737 -30.0956 -48.8059 30.4522 -48.8059 -6.42378 GPRESSAVG: 45199000 95.8912 25.7909 26.971 22.125 -30.3824 -47.4897 30.9479 -49.66 -4.05398 TIMING: 45199000 CPU: 36167.3, 0.00897883/step Wall: 36167.3, 0.00897883/step, 11.9743 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45199000 1872.6337 10355.6446 6842.6915 75.0572 -67781.2897 -607.7186 0.0000 0.0000 22044.1145 -27198.8667 311.5165 -49242.9813 -27023.5569 309.6797 -75.4119 -46.0043 312491.7159 20.2059 20.4850 PRESSURE: 45199500 -72.6332 42.8336 143.514 42.8336 52.0472 130.196 143.514 130.196 -185.179 GPRESSURE: 45199500 -192.834 78.3797 98.5432 82.6598 103.629 49.3627 9.87351 114.806 -47.7773 PRESSAVG: 45199500 34.1864 50.7034 47.5394 50.7034 -8.9521 -29.75 47.5394 -29.75 15.9071 GPRESSAVG: 45199500 31.5306 51.3963 45.8985 51.0576 -8.09273 -29.9626 47.2295 -30.6555 15.5854 TIMING: 45199500 CPU: 36171.7, 0.00890487/step Wall: 36171.7, 0.00890487/step, 11.8744 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45199500 1840.3479 10456.3404 6861.5363 77.9493 -67892.5093 -521.2381 0.0000 0.0000 21877.4826 -27300.0909 309.1618 -49177.5735 -27129.7882 310.6418 -68.5885 -45.6607 311377.7483 13.7138 13.0077 WRITING COORDINATES TO DCD FILE AT STEP 45200000 WRITING COORDINATES TO RESTART FILE AT STEP 45200000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45200000 371.402 122.219 160.113 122.219 -16.6699 -147.862 160.113 -147.862 -9.6592 GPRESSURE: 45200000 545.394 156.868 -37.3472 343.039 -88.2516 -26.8777 -3.25045 -255.579 -48.0427 PRESSAVG: 45200000 4.7216 47.2792 -19.0182 47.2792 -13.0733 -78.5541 -19.0182 -78.5541 33.5265 GPRESSAVG: 45200000 5.35298 45.0961 -18.4392 49.0916 -12.3771 -78.0706 -18.3317 -78.9841 32.8425 TIMING: 45200000 CPU: 36176.3, 0.00902838/step Wall: 36176.3, 0.00902838/step, 12.0378 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45200000 1880.5372 10436.0011 6844.0581 78.2169 -68283.9834 -398.8899 0.0000 0.0000 21908.8611 -27535.1989 309.6052 -49444.0600 -27369.8674 309.5111 115.0242 136.3665 309335.5575 8.3916 8.6061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45200000 WRITING VELOCITIES TO RESTART FILE AT STEP 45200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45200500 15.9973 233.371 20.9583 233.371 -492.123 -53.8842 20.9583 -53.8842 -650.216 GPRESSURE: 45200500 -88.4103 99.4471 101.718 -109.16 -447.116 13.4307 56.3063 -222.436 -573.097 PRESSAVG: 45200500 94.9101 39.2042 -65.5743 39.2042 -10.4591 -10.4066 -65.5743 -10.4066 34.0039 GPRESSAVG: 45200500 94.7664 39.2889 -65.1878 36.7026 -10.6642 -11.1435 -63.5718 -9.51783 34.9088 TIMING: 45200500 CPU: 36180.8, 0.00905155/step Wall: 36180.8, 0.00905155/step, 12.0675 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45200500 1852.7501 10202.6984 6881.1102 85.8069 -67717.4147 -607.8896 0.0000 0.0000 21927.1777 -27375.7610 309.8640 -49302.9387 -27204.8512 309.4138 -375.4471 -369.5410 311168.0943 39.4850 39.6703 LDB: ============= START OF LOAD BALANCING ============== 36182.7 LDB: ============== END OF LOAD BALANCING =============== 36182.7 LDB: =============== DONE WITH MIGRATION ================ 36182.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36183.1 LDB: Largest compute 280 load 0.042138 is 14.0% of average load 0.300453 LDB: Average compute 0.011365 is 3.8% of average load 0.300453 LDB: TIME 36183.1 LOAD: AVG 0.300453 MAX 0.327367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36183.1 LOAD: AVG 0.300453 MAX 0.327367 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36183.1 LOAD: AVG 0.300453 MAX 0.318318 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36183.1 LDB: =============== DONE WITH MIGRATION ================ 36183.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45201000 48.6492 31.8662 0.702818 31.8662 4.60056 -79.6672 0.702818 -79.6672 -99.081 GPRESSURE: 45201000 -21.206 53.8824 -31.9663 107.558 20.9912 -69.2585 -190.135 -159.496 -69.0068 PRESSAVG: 45201000 27.7594 -25.5832 -53.5764 -25.5832 7.86352 -40.5887 -53.5764 -40.5887 17.4375 GPRESSAVG: 45201000 27.5501 -24.3658 -53.6895 -25.7861 7.96559 -42.0352 -53.4303 -43.224 17.5972 TIMING: 45201000 CPU: 36185.3, 0.00901932/step Wall: 36185.3, 0.00901932/step, 12.0232 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45201000 1917.8562 10418.6802 6860.7494 74.7990 -68139.5566 -410.2276 0.0000 0.0000 22025.0540 -27252.6455 311.2472 -49277.6995 -27081.7536 310.1318 -15.2771 -23.0738 310744.2121 17.6868 17.7043 PRESSURE: 45201500 -183.604 -15.6991 32.4885 -15.6991 -28.1113 30.0656 32.4885 30.0656 -89.3156 GPRESSURE: 45201500 -71.367 -272.422 -109.77 -60.7126 -72.7003 87.8084 33.6753 -109.52 -107.718 PRESSAVG: 45201500 4.32238 24.6166 -98.7623 24.6166 -35.7391 -32.3903 -98.7623 -32.3903 4.06918 GPRESSAVG: 45201500 2.8829 22.7998 -98.6583 24.5773 -35.2068 -30.1668 -97.6184 -32.1306 6.19902 TIMING: 45201500 CPU: 36189.8, 0.00899675/step Wall: 36189.8, 0.00899675/step, 11.9919 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45201500 1918.4166 10230.2013 6861.6402 75.3795 -67896.2858 -520.7979 0.0000 0.0000 21678.2833 -27653.1627 306.3468 -49331.4461 -27472.5811 309.1492 -100.3438 -83.9284 311149.1205 -9.1158 -8.7083 PRESSURE: 45202000 -353.273 192.428 181.284 192.428 310.12 165.839 181.284 165.839 -289.687 GPRESSURE: 45202000 -299.887 66.2297 231.714 13.736 164.573 299.817 55.2687 139.469 -228.152 PRESSAVG: 45202000 4.62988 -16.402 -55.7575 -16.402 -8.29901 -37.0227 -55.7575 -37.0227 -3.96592 GPRESSAVG: 45202000 5.75172 -14.6605 -54.838 -16.9789 -5.41386 -36.8742 -55.8865 -36.2604 -4.54887 TIMING: 45202000 CPU: 36194.3, 0.00897317/step Wall: 36194.3, 0.00897317/step, 11.9592 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45202000 1844.4136 10462.4691 6839.9440 75.1857 -67595.6294 -862.5740 0.0000 0.0000 21850.2721 -27385.9188 308.7772 -49236.1910 -27221.0285 308.3408 -110.9468 -121.1553 311643.8056 -2.5450 -1.4037 LDB: ============= START OF LOAD BALANCING ============== 36197.1 LDB: ============== END OF LOAD BALANCING =============== 36197.1 LDB: =============== DONE WITH MIGRATION ================ 36197.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36197.5 LDB: Largest compute 280 load 0.041249 is 13.7% of average load 0.301313 LDB: Average compute 0.011355 is 3.8% of average load 0.301313 LDB: TIME 36197.5 LOAD: AVG 0.301313 MAX 0.321749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36197.5 LOAD: AVG 0.301313 MAX 0.321749 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36197.5 LOAD: AVG 0.301313 MAX 0.318896 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36197.5 LDB: =============== DONE WITH MIGRATION ================ 36197.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45202500 -198.865 230.931 34.5401 230.931 -450.974 -6.47663 34.5401 -6.47663 196.31 GPRESSURE: 45202500 -148.474 392.851 27.883 161.925 -410.041 -96.8657 114.701 111.156 128.714 PRESSAVG: 45202500 78.2556 28.5237 26.3549 28.5237 -119.992 -16.5633 26.3549 -16.5633 -18.8678 GPRESSAVG: 45202500 78.0743 29.7821 23.1077 28.8588 -120.472 -15.5799 25.2949 -19.5087 -18.2777 TIMING: 45202500 CPU: 36198.8, 0.00900725/step Wall: 36198.8, 0.00900725/step, 12.0034 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45202500 1863.2349 10441.0616 6827.6563 93.1569 -67738.5406 -759.4250 0.0000 0.0000 21911.2922 -27361.5637 309.6395 -49272.8559 -27188.7082 309.1623 -151.1766 -143.2668 311699.2755 -20.2016 -20.2253 PRESSURE: 45203000 -918.207 53.4294 298.484 53.4294 200.659 -29.0261 298.484 -29.0261 -32.2989 GPRESSURE: 45203000 -849.74 -34.3031 216.077 -63.3734 153.795 -73.1514 340.044 -110.942 30.052 PRESSAVG: 45203000 68.4817 5.827 16.2062 5.827 4.0503 -54.8395 16.2062 -54.8395 -7.06466 GPRESSAVG: 45203000 68.8891 3.99316 18.3561 4.7933 3.11315 -55.2705 16.7433 -52.5619 -7.14511 TIMING: 45203000 CPU: 36203.3, 0.0089835/step Wall: 36203.3, 0.0089835/step, 11.9705 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45203000 1920.4755 10256.1780 6842.8849 98.0543 -67888.2246 -658.1918 0.0000 0.0000 22025.8071 -27403.0165 311.2578 -49428.8236 -27227.2699 309.8778 -249.9489 -221.9642 310301.3525 21.8224 21.6191 PRESSURE: 45203500 -593.894 -207.498 -259.866 -207.498 -131.265 266.987 -259.866 266.987 -408.139 GPRESSURE: 45203500 -498.881 -132.591 -94.4123 14.9175 -276.268 263.101 -531.139 312.792 -332.328 PRESSAVG: 45203500 68.6851 25.5695 10.3938 25.5695 -15.4992 -21.3051 10.3938 -21.3051 18.3137 GPRESSAVG: 45203500 72.0556 22.963 8.53819 27.4727 -15.2572 -21.5709 10.9289 -22.6449 16.6762 TIMING: 45203500 CPU: 36207.8, 0.00901836/step Wall: 36207.8, 0.00901836/step, 12.0157 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45203500 1868.3052 10347.4800 6818.4854 77.3542 -67718.6082 -770.5059 0.0000 0.0000 21840.2550 -27537.2343 308.6357 -49377.4893 -27367.9547 308.8944 -377.7660 -369.1593 310376.7930 23.8332 24.4915 LDB: ============= START OF LOAD BALANCING ============== 36211.5 LDB: ============== END OF LOAD BALANCING =============== 36211.5 LDB: =============== DONE WITH MIGRATION ================ 36211.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36211.9 LDB: Largest compute 280 load 0.042968 is 14.2% of average load 0.301833 LDB: Average compute 0.011365 is 3.8% of average load 0.301833 LDB: TIME 36211.9 LOAD: AVG 0.301833 MAX 0.32378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36211.9 LOAD: AVG 0.301833 MAX 0.32378 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36211.9 LOAD: AVG 0.301833 MAX 0.319335 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36211.9 LDB: =============== DONE WITH MIGRATION ================ 36211.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45204000 201.295 258.516 -66.3882 258.516 153.709 312.284 -66.3882 312.284 -39.9955 GPRESSURE: 45204000 193.005 180.793 -146.952 375.585 90.2328 299.287 -337.856 199.538 41.2262 PRESSAVG: 45204000 2.83667 -29.0081 -43.3198 -29.0081 19.4474 -11.0783 -43.3198 -11.0783 14.3085 GPRESSAVG: 45204000 3.14674 -27.1325 -44.5657 -30.1654 17.8768 -14.1194 -44.5827 -10.9285 13.9142 TIMING: 45204000 CPU: 36212.3, 0.00901269/step Wall: 36212.3, 0.00901269/step, 12.0069 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45204000 1894.7199 10445.8239 6875.1580 81.9139 -68422.8660 -260.7869 0.0000 0.0000 21894.6779 -27491.3593 309.4047 -49386.0372 -27324.1264 309.3159 105.0030 108.1548 310805.6963 12.1975 11.6459 PRESSURE: 45204500 -686.197 -9.58524 355.73 -9.58524 512.652 122.664 355.73 122.664 619.242 GPRESSURE: 45204500 -319.582 -46.525 315.314 76.1813 413.823 270.399 391.274 139.428 454.715 PRESSAVG: 45204500 65.5736 33.7854 27.4874 33.7854 -54.6318 -46.9113 27.4874 -46.9113 7.4176 GPRESSAVG: 45204500 66.289 30.8964 27.9134 34.5572 -55.5222 -43.4981 27.9832 -48.6189 7.64048 TIMING: 45204500 CPU: 36216.7, 0.0089139/step Wall: 36216.7, 0.0089139/step, 11.8741 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45204500 1853.5526 10445.8381 6876.0647 88.9120 -68017.4189 -515.7796 0.0000 0.0000 21886.0326 -27382.7984 309.2826 -49268.8310 -27213.5400 310.0054 148.5659 182.9852 310107.1330 6.1198 6.1357 PRESSURE: 45205000 -115.221 -5.81402 -142.704 -5.81402 -0.26906 -36.6746 -142.704 -36.6746 224.64 GPRESSURE: 45205000 -66.1981 -92.2862 -23.9805 -172.404 33.568 -22.2321 -224.396 -37.1028 138.842 PRESSAVG: 45205000 11.3417 -74.5564 25.4836 -74.5564 -25.949 -11.8612 25.4836 -11.8612 -43.0569 GPRESSAVG: 45205000 10.346 -73.2846 26.6366 -75.4769 -25.2077 -10.7979 24.7402 -11.3071 -41.8993 TIMING: 45205000 CPU: 36221.2, 0.00894235/step Wall: 36221.2, 0.00894235/step, 11.9107 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45205000 1841.7055 10316.2008 6919.1490 91.9994 -68047.0736 -420.0166 0.0000 0.0000 21907.2896 -27390.7458 309.5830 -49298.0355 -27205.3513 309.5499 36.3834 35.4039 312242.1414 -19.2214 -18.9203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45205000 WRITING COORDINATES TO DCD FILE AT STEP 45205000 WRITING COORDINATES TO RESTART FILE AT STEP 45205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45205000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 36225.8 LDB: ============== END OF LOAD BALANCING =============== 36225.8 LDB: =============== DONE WITH MIGRATION ================ 36225.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36226.2 LDB: Largest compute 280 load 0.043582 is 14.4% of average load 0.301791 LDB: Average compute 0.011373 is 3.8% of average load 0.301791 LDB: TIME 36226.2 LOAD: AVG 0.301791 MAX 0.320707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36226.2 LOAD: AVG 0.301791 MAX 0.320707 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36226.2 LOAD: AVG 0.301791 MAX 0.319453 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36226.2 LDB: =============== DONE WITH MIGRATION ================ 36226.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45205500 66.6008 182.257 115.673 182.257 -291.43 30.6313 115.673 30.6313 474.992 GPRESSURE: 45205500 28.922 306.622 213.082 187.442 -214.862 253.308 214.163 79.4757 364.108 PRESSAVG: 45205500 28.9074 -88.159 -5.76874 -88.159 11.0545 -23.2929 -5.76874 -23.2929 29.9474 GPRESSAVG: 45205500 27.532 -89.7094 -7.82331 -88.1477 12.5134 -22.9674 -4.63271 -26.1877 29.4376 TIMING: 45205500 CPU: 36225.7, 0.00895903/step Wall: 36225.7, 0.00895903/step, 11.9317 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45205500 1900.8564 10343.7306 6857.0282 83.9664 -67694.5437 -607.2671 0.0000 0.0000 21943.4167 -27172.8126 310.0935 -49116.2293 -27005.2941 309.2686 83.3876 59.3896 310829.5493 23.3031 23.1610 PRESSURE: 45206000 407.443 -35.0666 -162.834 -35.0666 -37.9783 15.7231 -162.834 15.7231 163.102 GPRESSURE: 45206000 307.066 -30.8492 -14.0914 -239.758 74.7983 70.5605 43.8966 -191.107 282.743 PRESSAVG: 45206000 -0.0885778 6.91268 -14.6704 6.91268 -56.8127 45.8191 -14.6704 45.8191 -18.2888 GPRESSAVG: 45206000 0.421874 7.81368 -14.4284 5.48925 -55.4887 43.5797 -13.1161 46.755 -18.3465 TIMING: 45206000 CPU: 36230.2, 0.00898085/step Wall: 36230.2, 0.00898085/step, 11.9595 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45206000 1859.5362 10297.5227 6883.3763 90.9336 -68117.4668 -373.3330 0.0000 0.0000 21990.7028 -27368.7281 310.7617 -49359.4309 -27209.9176 309.9550 177.5225 221.5358 311630.0054 -25.0634 -24.4711 PRESSURE: 45206500 -726.583 158.724 353.997 158.724 -461.23 -528.926 353.997 -528.926 -861.593 GPRESSURE: 45206500 -762.681 191.586 377.003 166.199 -332.186 -475.374 459.846 -464.857 -799.174 PRESSAVG: 45206500 13.5101 -7.93485 16.29 -7.93485 -6.12933 11.1354 16.29 11.1354 13.9278 GPRESSAVG: 45206500 13.884 -8.83363 16.6428 -7.17063 -8.08211 10.0309 15.07 10.8181 17.5826 TIMING: 45206500 CPU: 36234.7, 0.00891972/step Wall: 36234.7, 0.00891972/step, 11.8769 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45206500 1884.8084 10195.0333 6845.8688 73.3810 -67668.7253 -767.2322 0.0000 0.0000 22001.0205 -27435.8455 310.9075 -49436.8660 -27265.2871 309.0770 -683.1351 -631.3471 310762.8651 7.1029 7.7948 LDB: ============= START OF LOAD BALANCING ============== 36240.2 LDB: ============== END OF LOAD BALANCING =============== 36240.2 LDB: =============== DONE WITH MIGRATION ================ 36240.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36240.5 LDB: Largest compute 280 load 0.041279 is 13.7% of average load 0.300590 LDB: Average compute 0.011315 is 3.8% of average load 0.300590 LDB: TIME 36240.5 LOAD: AVG 0.30059 MAX 0.347326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36240.5 LOAD: AVG 0.30059 MAX 0.347326 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36240.5 LOAD: AVG 0.30059 MAX 0.318553 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36240.5 LDB: =============== DONE WITH MIGRATION ================ 36240.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45207000 -141.003 -173.654 292.295 -173.654 516.62 43.2058 292.295 43.2058 -153.865 GPRESSURE: 45207000 -3.88384 -168.51 168.516 -225.283 369.69 38.7219 241.821 -23.6126 -114.486 PRESSAVG: 45207000 -16.6643 -29.632 -47.6462 -29.632 -10.9303 -30.2051 -47.6462 -30.2051 4.75808 GPRESSAVG: 45207000 -15.7472 -30.4015 -47.2129 -28.4524 -10.0798 -30.2983 -46.1593 -30.2109 5.24737 TIMING: 45207000 CPU: 36239.1, 0.00895424/step Wall: 36239.1, 0.00895424/step, 11.9216 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45207000 1813.3949 10328.8604 6863.7270 86.5298 -67857.4729 -471.7548 0.0000 0.0000 21995.4032 -27241.3125 310.8281 -49236.7157 -27070.1900 309.9902 73.9172 83.7734 311870.1231 -7.6122 -6.8599 PRESSURE: 45207500 477.723 -288.948 105.179 -288.948 510.66 45.1803 105.179 45.1803 -234.549 GPRESSURE: 45207500 483.85 -335.193 364.997 -349.737 641.35 -74.3917 362.317 150.446 -270.232 PRESSAVG: 45207500 34.0693 -48.4021 -53.8131 -48.4021 -42.951 -37.274 -53.8131 -37.274 -10.0998 GPRESSAVG: 45207500 31.7684 -45.9429 -54.8338 -51.8868 -41.0776 -38.3078 -54.3281 -33.7503 -9.83148 TIMING: 45207500 CPU: 36243.5, 0.00884279/step Wall: 36243.5, 0.00884279/step, 11.772 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45207500 1869.1953 10284.0896 6882.6318 85.6909 -68059.7269 -296.9375 0.0000 0.0000 21832.0035 -27403.0534 308.5191 -49235.0569 -27235.2990 309.3879 251.2781 284.9892 311301.0775 -6.3272 -6.3802 PRESSURE: 45208000 18.8246 45.7138 349.459 45.7138 -558.481 306.533 349.459 306.533 239.742 GPRESSURE: 45208000 113.832 12.7512 264.009 188.903 -504.64 193.672 291.356 448.727 173.914 PRESSAVG: 45208000 69.0552 -6.43042 -0.0276935 -6.43042 -44.9187 4.17048 -0.0276935 4.17048 -16.0355 GPRESSAVG: 45208000 70.666 -6.34851 -0.881511 -6.86375 -44.7531 3.70987 0.107243 2.27753 -17.221 TIMING: 45208000 CPU: 36248, 0.00890121/step Wall: 36248, 0.00890121/step, 11.8485 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45208000 1852.4406 10220.8044 6805.0737 74.9273 -67612.2791 -661.8601 0.0000 0.0000 21908.5916 -27412.3015 309.6014 -49320.8931 -27244.4332 308.4148 -99.9716 -72.2978 311384.2948 2.7003 2.8973 PRESSURE: 45208500 -115.255 -5.79723 18.0425 -5.79723 -1344.76 -42.8917 18.0425 -42.8917 -179.891 GPRESSURE: 45208500 -51.8337 -118.967 60.0876 -180.887 -1227.3 -7.74043 48.5888 -90.0993 -256.733 PRESSAVG: 45208500 91.1171 3.04565 -29.62 3.04565 -84.2921 9.51056 -29.62 9.51056 43.141 GPRESSAVG: 45208500 92.6699 2.33207 -29.0587 3.80978 -85.3171 6.7364 -27.5462 8.27996 43.088 TIMING: 45208500 CPU: 36252.5, 0.00898328/step Wall: 36252.5, 0.00898328/step, 11.9565 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45208500 1874.2150 10258.8987 6880.9160 89.4320 -67577.9137 -681.0703 0.0000 0.0000 21889.2281 -27266.2941 309.3277 -49155.5222 -27084.2245 310.7581 -546.6353 -511.9541 311014.4029 16.6553 16.8136 LDB: ============= START OF LOAD BALANCING ============== 36254.4 LDB: ============== END OF LOAD BALANCING =============== 36254.4 LDB: =============== DONE WITH MIGRATION ================ 36254.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36254.8 LDB: Largest compute 280 load 0.040092 is 13.3% of average load 0.301444 LDB: Average compute 0.011379 is 3.8% of average load 0.301444 LDB: TIME 36254.8 LOAD: AVG 0.301444 MAX 0.323941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36254.8 LOAD: AVG 0.301444 MAX 0.323941 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36254.8 LOAD: AVG 0.301444 MAX 0.319287 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36254.8 LDB: =============== DONE WITH MIGRATION ================ 36254.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45209000 374.329 -144.842 203.867 -144.842 205.436 91.7853 203.867 91.7853 -457.693 GPRESSURE: 45209000 364.208 44.3764 42.1979 -124.821 79.2618 103.554 264.891 28.1689 -289.818 PRESSAVG: 45209000 116.243 63.6007 -38.4942 63.6007 -140.414 -17.0496 -38.4942 -17.0496 -18.9448 GPRESSAVG: 45209000 115.003 65.4383 -39.1558 64.0547 -140.69 -18.2311 -39.2953 -16.0139 -17.3436 TIMING: 45209000 CPU: 36257, 0.00897817/step Wall: 36257, 0.00897817/step, 11.9485 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45209000 1870.1199 10444.1086 6849.6320 72.2587 -67659.7423 -510.3452 0.0000 0.0000 21780.1626 -27153.8056 307.7865 -48933.9682 -26985.5079 310.6058 40.6906 51.2172 310427.8981 -14.3718 -14.3434 PRESSURE: 45209500 394.312 -55.9824 93.8913 -55.9824 -910.334 199.444 93.8913 199.444 -1054.44 GPRESSURE: 45209500 401.213 -57.7327 74.5371 -25.6147 -891.519 264.96 101.549 311.726 -921.174 PRESSAVG: 45209500 67.0763 42.776 43.3272 42.776 -110.663 6.97764 43.3272 6.97764 -30.571 GPRESSAVG: 45209500 66.0352 41.2346 42.8661 44.6472 -109.905 8.39129 43.0404 6.31917 -30.8676 TIMING: 45209500 CPU: 36261.5, 0.00899193/step Wall: 36261.5, 0.00899193/step, 11.9655 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45209500 1908.9988 10269.0700 6830.4949 76.3788 -67826.4634 -607.4440 0.0000 0.0000 21929.6889 -27419.2760 309.8995 -49348.9649 -27239.2851 310.3585 -523.4867 -470.4935 312975.6423 -24.7194 -24.9123 WRITING COORDINATES TO DCD FILE AT STEP 45210000 WRITING COORDINATES TO RESTART FILE AT STEP 45210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45210000 -5.74323 -224.23 -31.3892 -224.23 58.941 -155.29 -31.3892 -155.29 335.954 GPRESSURE: 45210000 -40.8836 -267.984 18.7092 -214.351 99.4785 -99.9591 30.6547 40.1237 413.34 PRESSAVG: 45210000 -19.5322 -5.34068 -38.9283 -5.34068 -17.228 40.8117 -38.9283 40.8117 16.368 GPRESSAVG: 45210000 -19.3063 -4.43995 -38.4439 -4.23142 -16.9296 38.4332 -38.2304 43.1611 18.249 TIMING: 45210000 CPU: 36266, 0.00900084/step Wall: 36266, 0.00900084/step, 11.9761 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45210000 1817.0664 10365.5238 6821.3383 74.1049 -67603.0825 -747.5364 0.0000 0.0000 21956.2464 -27316.3392 310.2748 -49272.5856 -27141.0514 310.5218 129.7174 157.3118 311490.6462 -6.7974 -5.9956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45210000 LDB: ============= START OF LOAD BALANCING ============== 36268.8 LDB: ============== END OF LOAD BALANCING =============== 36268.8 LDB: =============== DONE WITH MIGRATION ================ 36268.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36269.2 LDB: Largest compute 280 load 0.039682 is 13.2% of average load 0.301483 LDB: Average compute 0.011351 is 3.8% of average load 0.301483 LDB: TIME 36269.2 LOAD: AVG 0.301483 MAX 0.325835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36269.2 LOAD: AVG 0.301483 MAX 0.325835 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36269.2 LOAD: AVG 0.301483 MAX 0.319153 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36269.2 LDB: =============== DONE WITH MIGRATION ================ 36269.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45210500 -217.754 -10.8785 -280.999 -10.8785 -141.442 257.076 -280.999 257.076 502.586 GPRESSURE: 45210500 -239.137 -2.34287 -36.7678 -165.453 -31.3334 157.822 -166.061 281.68 425.874 PRESSAVG: 45210500 -4.83257 -66.6993 -41.967 -66.6993 8.59477 6.07442 -41.967 6.07442 7.41847 GPRESSAVG: 45210500 -4.63363 -68.0417 -41.8205 -68.0472 8.72171 6.16368 -41.344 3.84274 7.96479 TIMING: 45210500 CPU: 36270.5, 0.00897995/step Wall: 36270.5, 0.00897995/step, 11.9471 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45210500 1868.6196 10301.6590 6788.7363 89.0760 -67998.6802 -386.6342 0.0000 0.0000 22200.0677 -27137.1559 313.7204 -49337.2235 -26951.4409 311.4226 47.7966 51.8011 310655.4742 3.7269 4.0176 PRESSURE: 45211000 274.035 -211.837 32.8476 -211.837 462.134 354.456 32.8476 354.456 -112.92 GPRESSURE: 45211000 232.285 -265.041 102.465 -200.406 592.717 252.29 84.1426 246.806 -134.046 PRESSAVG: 45211000 56.9868 -10.8631 -73.9175 -10.8631 -51.1693 9.91311 -73.9175 9.91311 -23.9046 GPRESSAVG: 45211000 57.5653 -10.3737 -74.2483 -13.4342 -50.9637 10.4666 -76.5958 10.1722 -26.2924 TIMING: 45211000 CPU: 36274.9, 0.00891498/step Wall: 36274.9, 0.00891498/step, 11.8594 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45211000 1890.9387 10296.5776 6890.1639 86.8381 -67499.4997 -745.6100 0.0000 0.0000 21946.7614 -27133.8300 310.1408 -49080.5914 -26948.7194 312.1261 207.7497 230.3187 311226.3813 -6.0290 -6.5636 PRESSURE: 45211500 136.387 42.6019 88.4177 42.6019 -201.987 -57.1221 88.4177 -57.1221 -254.844 GPRESSURE: 45211500 22.9717 19.2963 7.68277 -127.641 2.96628 -5.72598 51.9494 -129.002 -305.45 PRESSAVG: 45211500 79.7543 -16.232 -6.89965 -16.232 -79.005 -16.926 -6.89965 -16.926 -5.65052 GPRESSAVG: 45211500 76.893 -13.8257 -7.43399 -17.8312 -80.7707 -15.859 -5.57743 -15.7185 -5.92765 TIMING: 45211500 CPU: 36279.4, 0.00891085/step Wall: 36279.4, 0.00891085/step, 11.8527 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45211500 1851.0914 10498.5798 6873.2633 80.0236 -67680.2776 -586.4452 0.0000 0.0000 21949.2980 -27014.4667 310.1766 -48963.7647 -26842.4575 310.9646 -106.8148 -93.1707 310968.3606 -1.6337 -3.2684 LDB: ============= START OF LOAD BALANCING ============== 36283.1 LDB: ============== END OF LOAD BALANCING =============== 36283.1 LDB: =============== DONE WITH MIGRATION ================ 36283.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36283.5 LDB: Largest compute 2566 load 0.037762 is 12.5% of average load 0.302394 LDB: Average compute 0.011394 is 3.8% of average load 0.302394 LDB: TIME 36283.5 LOAD: AVG 0.302394 MAX 0.323434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36283.5 LOAD: AVG 0.302394 MAX 0.323434 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36283.5 LOAD: AVG 0.302394 MAX 0.319909 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36283.5 LDB: =============== DONE WITH MIGRATION ================ 36283.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45212000 -181.638 -10.414 251.656 -10.414 -327.362 216.517 251.656 216.517 762.217 GPRESSURE: 45212000 -111.086 -146.811 9.48826 -15.2529 -246.221 72.3887 290.728 36.9187 600.483 PRESSAVG: 45212000 51.4354 -34.8553 44.4724 -34.8553 -47.2161 -9.09058 44.4724 -9.09058 15.2332 GPRESSAVG: 45212000 52.0677 -35.463 45.2773 -32.6167 -46.5858 -10.6894 45.7124 -9.32534 14.4052 TIMING: 45212000 CPU: 36283.9, 0.00895378/step Wall: 36283.9, 0.00895378/step, 11.9085 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45212000 1847.8492 10257.9165 6802.2561 76.1648 -68046.9062 -388.3699 0.0000 0.0000 22049.2064 -27401.8831 311.5885 -49451.0895 -27230.6365 310.5091 84.4059 81.0588 309817.6858 6.4842 6.6290 PRESSURE: 45212500 -62.9558 -209.082 24.8977 -209.082 -214.178 -155.773 24.8977 -155.773 -190.435 GPRESSURE: 45212500 -177.3 -60.1711 193.773 -135.993 -171.973 -171.745 158.224 -176.437 -125.142 PRESSAVG: 45212500 -39.3287 -24.3056 -41.0936 -24.3056 -15.3043 -44.6429 -41.0936 -44.6429 14.8701 GPRESSAVG: 45212500 -40.1112 -23.8742 -40.6124 -24.8736 -15.6807 -44.8109 -39.9654 -45.3528 14.7288 TIMING: 45212500 CPU: 36288.3, 0.0088621/step Wall: 36288.3, 0.00886209/step, 11.7854 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45212500 1841.2146 10410.4245 6793.1568 75.3195 -67660.4464 -701.8304 0.0000 0.0000 22017.5754 -27224.5860 311.1415 -49242.1614 -27052.1607 310.3862 -155.8563 -158.1386 311902.5652 -13.2543 -13.6877 PRESSURE: 45213000 -653.846 -453.957 -196.412 -453.957 270.586 -116.537 -196.412 -116.537 380.658 GPRESSURE: 45213000 -277.448 -473.774 -167.921 -410.341 -7.09649 -157.905 43.8646 63.5281 329.542 PRESSAVG: 45213000 -103.777 1.97631 -70.0079 1.97631 29.6971 77.9575 -70.0079 77.9575 0.431334 GPRESSAVG: 45213000 -102.727 2.46358 -69.7026 4.36736 28.1781 79.1682 -69.4713 79.2362 1.4742 TIMING: 45213000 CPU: 36292.7, 0.00890552/step Wall: 36292.7, 0.00890552/step, 11.8419 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45213000 1798.4691 10309.2101 6881.9875 71.8351 -67770.1003 -573.1388 0.0000 0.0000 21957.4870 -27324.2502 310.2923 -49281.7372 -27152.4277 310.5997 -0.8674 14.9990 312140.7774 -24.5496 -24.3582 LDB: ============= START OF LOAD BALANCING ============== 36297.4 LDB: ============== END OF LOAD BALANCING =============== 36297.4 LDB: =============== DONE WITH MIGRATION ================ 36297.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36297.7 LDB: Largest compute 280 load 0.036930 is 12.3% of average load 0.299878 LDB: Average compute 0.011328 is 3.8% of average load 0.299878 LDB: TIME 36297.7 LOAD: AVG 0.299878 MAX 0.324366 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36297.7 LOAD: AVG 0.299878 MAX 0.324366 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36297.7 LOAD: AVG 0.299878 MAX 0.317677 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36297.7 LDB: =============== DONE WITH MIGRATION ================ 36297.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45213500 42.9802 -182.003 -81.1948 -182.003 -247.041 -7.99795 -81.1948 -7.99795 360.317 GPRESSURE: 45213500 150.032 -200.839 -125.412 -166.749 -3.17226 124.15 -55.588 -40.0998 102.109 PRESSAVG: 45213500 89.9354 -17.7354 4.68307 -17.7354 11.8107 -3.12283 4.68307 -3.12283 -31.3111 GPRESSAVG: 45213500 89.6694 -17.4213 2.78431 -17.0646 14.5397 -3.19338 5.45896 -2.72025 -30.6277 TIMING: 45213500 CPU: 36297.2, 0.00894916/step Wall: 36297.2, 0.00894916/step, 11.8987 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45213500 1827.8932 10332.5417 6831.4076 73.1261 -67787.5792 -689.5667 0.0000 0.0000 21888.2207 -27523.9567 309.3135 -49412.1774 -27357.7552 310.3347 52.0854 82.9896 310889.1508 23.4783 24.5272 PRESSURE: 45214000 310.583 -277.454 -138.609 -277.454 406.878 179.671 -138.609 179.671 -549.103 GPRESSURE: 45214000 253.94 -133.228 -80.0053 -279.909 396.341 191.861 -287.207 224.778 -460.78 PRESSAVG: 45214000 -57.9786 62.6882 -18.7309 62.6882 64.897 8.54156 -18.7309 8.54156 -10.76 GPRESSAVG: 45214000 -56.7352 61.7554 -19.6906 61.3837 64.501 8.49173 -18.4536 10.0278 -10.1628 TIMING: 45214000 CPU: 36301.7, 0.00889287/step Wall: 36301.7, 0.00889287/step, 11.8226 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45214000 1832.3860 10401.0779 6832.4061 86.7081 -68045.5831 -475.2345 0.0000 0.0000 21788.6250 -27579.6145 307.9061 -49368.2395 -27411.7113 308.5547 56.1193 63.1673 312187.0117 -1.2805 -0.7990 PRESSURE: 45214500 -448.62 181.417 -297.828 181.417 -115.518 201.742 -297.828 201.742 -271.728 GPRESSURE: 45214500 -529.564 59.6673 -419.337 21.2158 29.5537 77.9626 -318.94 280.052 -211.424 PRESSAVG: 45214500 11.3164 106.172 -87.3415 106.172 40.66 49.3965 -87.3415 49.3965 -9.66591 GPRESSAVG: 45214500 9.68515 107.952 -87.6017 102.958 42.432 48.6945 -87.3353 49.8265 -9.69024 TIMING: 45214500 CPU: 36306.1, 0.00895537/step Wall: 36306.1, 0.00895537/step, 11.9044 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45214500 1872.3252 10345.8677 6838.2162 79.6584 -67717.0563 -495.7942 0.0000 0.0000 21882.6063 -27194.1767 309.2342 -49076.7831 -27026.1486 309.8981 -278.6220 -237.1449 312380.7156 14.1035 14.1423 LDB: ============= START OF LOAD BALANCING ============== 36311.6 LDB: ============== END OF LOAD BALANCING =============== 36311.6 LDB: =============== DONE WITH MIGRATION ================ 36311.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36312 LDB: Largest compute 118 load 0.037990 is 12.6% of average load 0.301999 LDB: Average compute 0.011357 is 3.8% of average load 0.301999 LDB: TIME 36312 LOAD: AVG 0.301999 MAX 0.320002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36312 LOAD: AVG 0.301999 MAX 0.320002 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36312 LOAD: AVG 0.301999 MAX 0.320002 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36312 LDB: =============== DONE WITH MIGRATION ================ 36312 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45215000 WRITING COORDINATES TO RESTART FILE AT STEP 45215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45215000 34.7589 212.536 259.764 212.536 -129.836 152.499 259.764 152.499 -78.8869 GPRESSURE: 45215000 122.011 104.294 250.692 326.102 -262.37 146.112 122.096 98.069 47.4951 PRESSAVG: 45215000 -76.0274 55.9135 10.2452 55.9135 29.294 35.966 10.2452 35.966 -8.58696 GPRESSAVG: 45215000 -77.5437 57.5696 12.813 56.9213 27.2815 37.0974 11.2627 34.4455 -10.9062 TIMING: 45215000 CPU: 36310.6, 0.00894029/step Wall: 36310.6, 0.00894029/step, 11.8831 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45215000 1819.2168 10484.1880 6839.6465 78.5017 -67563.8600 -655.6482 0.0000 0.0000 21932.2229 -27065.7322 309.9353 -48997.9551 -26897.2215 310.5207 -57.9882 -30.9545 312551.7791 -18.4401 -20.3894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45215000 PRESSURE: 45215500 -541.879 -166.157 -16.9643 -166.157 -522.878 -111.749 -16.9643 -111.749 -205.402 GPRESSURE: 45215500 -546.75 -339.979 -3.77891 -44.5822 -548.921 -304.883 -146.174 114.379 -138.831 PRESSAVG: 45215500 -29.7136 4.15069 -49.0887 4.15069 12.2717 -40.6762 -49.0887 -40.6762 20.3326 GPRESSAVG: 45215500 -28.8799 5.11276 -52.2152 4.69759 13.2217 -41.8162 -48.5136 -39.4332 17.863 TIMING: 45215500 CPU: 36315, 0.0088575/step Wall: 36315, 0.0088575/step, 11.7719 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45215500 1878.7926 10419.4136 6880.9073 83.8809 -67903.6819 -593.0764 0.0000 0.0000 22157.5348 -27076.2291 313.1193 -49233.7639 -26911.5700 311.1099 -423.3863 -411.5008 311886.5110 0.9636 0.7349 PRESSURE: 45216000 -509.736 -277.792 -329.715 -277.792 -614.263 -189.04 -329.715 -189.04 -251.548 GPRESSURE: 45216000 -750.158 -172.732 -322.515 -311.974 -378.219 -15.2387 -295.097 -234.891 -234.794 PRESSAVG: 45216000 38.2944 -24.2539 -32.1329 -24.2539 -26.1856 -54.1672 -32.1329 -54.1672 4.61644 GPRESSAVG: 45216000 38.0422 -23.842 -33.1045 -23.6017 -25.2945 -54.136 -31.8212 -57.4822 4.46 TIMING: 45216000 CPU: 36319.5, 0.00894916/step Wall: 36319.5, 0.00894915/step, 11.8924 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45216000 1886.3019 10394.7377 6823.3469 85.2438 -67702.8400 -659.1976 0.0000 0.0000 21982.8151 -27189.5922 310.6503 -49172.4073 -27008.2668 311.4216 -458.5156 -454.3902 310778.0978 5.5751 5.7359 PRESSURE: 45216500 672.479 -119.339 22.6523 -119.339 -732.14 266.919 22.6523 266.919 212.869 GPRESSURE: 45216500 582.357 -11.1017 254.516 -287.768 -707.459 226.179 38.227 77.8023 233.536 PRESSAVG: 45216500 -11.8816 -34.0883 -38.6809 -34.0883 37.2402 -63.7826 -38.6809 -63.7826 25.4824 GPRESSAVG: 45216500 -10.2484 -33.0164 -38.9383 -33.3242 37.5882 -64.6708 -39.52 -61.5461 26.6617 TIMING: 45216500 CPU: 36324, 0.00891685/step Wall: 36324, 0.00891685/step, 11.8483 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45216500 1933.4110 10439.0481 6772.5831 73.7655 -67713.0215 -688.2075 0.0000 0.0000 21926.1273 -27256.2941 309.8492 -49182.4214 -27095.8681 310.1154 51.0695 36.1444 310156.6049 16.9470 18.0005 LDB: ============= START OF LOAD BALANCING ============== 36325.9 LDB: ============== END OF LOAD BALANCING =============== 36325.9 LDB: =============== DONE WITH MIGRATION ================ 36325.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36326.3 LDB: Largest compute 280 load 0.039983 is 13.2% of average load 0.302457 LDB: Average compute 0.011386 is 3.8% of average load 0.302457 LDB: TIME 36326.3 LOAD: AVG 0.302457 MAX 0.328137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36326.3 LOAD: AVG 0.302457 MAX 0.328137 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36326.3 LOAD: AVG 0.302457 MAX 0.319724 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36326.3 LDB: =============== DONE WITH MIGRATION ================ 36326.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45217000 30.4329 -104.457 -1.08994 -104.457 -108.888 -29.6792 -1.08994 -29.6792 54.167 GPRESSURE: 45217000 -47.891 -247.368 -136.903 56.9724 -7.25734 -73.101 141.173 20.3069 146.746 PRESSAVG: 45217000 -1.24728 -28.6605 -8.45427 -28.6605 -4.24221 -44.8071 -8.45427 -44.8071 -8.85971 GPRESSAVG: 45217000 -3.27079 -30.484 -9.6404 -27.9754 -3.64125 -45.3495 -8.95161 -45.8849 -10.1917 TIMING: 45217000 CPU: 36328.4, 0.00893164/step Wall: 36328.4, 0.00893163/step, 11.8667 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45217000 1830.4164 10526.3294 6872.4335 75.2100 -67872.7102 -590.0230 0.0000 0.0000 21940.3281 -27218.0158 310.0499 -49158.3439 -27044.3533 310.9154 -8.0960 30.5326 310936.8178 -4.7831 -5.7013 PRESSURE: 45217500 159.776 -158.701 -11.2449 -158.701 -90.1165 -491.933 -11.2449 -491.933 445.655 GPRESSURE: 45217500 -20.6857 -45.6524 9.63537 -67.6032 173.128 -498.338 -186.096 -329.969 461.393 PRESSAVG: 45217500 53.2284 -38.6024 -8.11917 -38.6024 -28.9911 -14.0681 -8.11917 -14.0681 4.50525 GPRESSAVG: 45217500 54.6476 -39.1018 -9.18456 -37.3316 -30.6999 -12.4332 -9.13247 -15.9991 5.79175 TIMING: 45217500 CPU: 36332.9, 0.00892214/step Wall: 36332.9, 0.00892215/step, 11.8528 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45217500 1913.8724 10388.5397 6866.7881 75.2578 -67865.9910 -564.3338 0.0000 0.0000 21895.8907 -27289.9761 309.4219 -49185.8668 -27121.0830 309.5217 171.7717 204.6117 309627.5669 9.5808 9.9132 PRESSURE: 45218000 32.6867 205.15 97.6529 205.15 -360.464 -137.679 97.6529 -137.679 -470.247 GPRESSURE: 45218000 -13.7255 164.044 192.126 351.224 -273.296 -154.518 110.739 -109.339 -427.358 PRESSAVG: 45218000 -21.1652 -41.152 61.4342 -41.152 58.3333 -24.2319 61.4342 -24.2319 -10.4502 GPRESSAVG: 45218000 -19.9613 -42.5909 60.876 -41.9308 59.4641 -22.5808 62.9073 -25.473 -10.626 TIMING: 45218000 CPU: 36337.3, 0.00890017/step Wall: 36337.3, 0.00890017/step, 11.8224 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45218000 1939.6359 10426.4285 6847.0026 89.6655 -67690.1599 -658.5925 0.0000 0.0000 21929.2545 -27116.7654 309.8934 -49046.0198 -26943.4741 310.3537 -266.0079 -238.1267 312061.9035 8.9060 9.6256 LDB: ============= START OF LOAD BALANCING ============== 36340.2 LDB: ============== END OF LOAD BALANCING =============== 36340.2 LDB: =============== DONE WITH MIGRATION ================ 36340.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36340.6 LDB: Largest compute 280 load 0.042173 is 14.0% of average load 0.301143 LDB: Average compute 0.011358 is 3.8% of average load 0.301143 LDB: TIME 36340.6 LOAD: AVG 0.301143 MAX 0.336534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36340.6 LOAD: AVG 0.301143 MAX 0.336534 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36340.6 LOAD: AVG 0.301143 MAX 0.318888 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36340.6 LDB: =============== DONE WITH MIGRATION ================ 36340.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45218500 395.276 280.825 229.895 280.825 38.0741 -354.711 229.895 -354.711 111.862 GPRESSURE: 45218500 364.358 114.655 132.845 114.62 74.9537 -349.131 90.8762 -179.433 136.884 PRESSAVG: 45218500 -62.3692 -34.2738 -23.6276 -34.2738 -11.5508 16.4648 -23.6276 16.4648 6.50609 GPRESSAVG: 45218500 -63.082 -32.6368 -25.7281 -34.1797 -11.1807 16.2048 -22.5789 15.1382 5.81316 TIMING: 45218500 CPU: 36341.9, 0.00901233/step Wall: 36341.9, 0.00901233/step, 11.9701 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45218500 1853.7505 10321.0160 6827.4502 82.8609 -67849.3260 -530.4216 0.0000 0.0000 21824.2829 -27470.3871 308.4100 -49294.6699 -27288.4416 310.3733 181.7373 192.0654 311872.9021 -22.4713 -22.8165 PRESSURE: 45219000 521.344 153.488 -27.1043 153.488 -78.5058 -174.923 -27.1043 -174.923 -319.744 GPRESSURE: 45219000 596.936 64.4283 -101.972 18.4673 -172.937 -235.793 38.0644 -102.834 -258.436 PRESSAVG: 45219000 -46.446 40.6901 8.67992 40.6901 39.0635 -36.8564 8.67992 -36.8564 2.68979 GPRESSAVG: 45219000 -46.5942 39.9079 8.20915 38.9714 38.3731 -35.3299 9.92646 -38.6252 4.37577 TIMING: 45219000 CPU: 36346.3, 0.00895178/step Wall: 36346.3, 0.00895178/step, 11.8885 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45219000 1847.5672 10432.3534 6813.5475 88.3438 -67819.0903 -550.7244 0.0000 0.0000 21966.6372 -27221.3656 310.4216 -49188.0028 -27053.7960 309.4935 41.0314 55.1879 311328.3921 -1.5642 -1.2818 PRESSURE: 45219500 -96.3366 0.420045 310.794 0.420045 -69.8332 -112.074 310.794 -112.074 -243.663 GPRESSURE: 45219500 -15.5293 49.9111 502.063 303.371 -19.5241 -232.657 167.904 -38.4376 -306.867 PRESSAVG: 45219500 46.1493 16.9235 55.6045 16.9235 -38.4113 -32.8337 55.6045 -32.8337 24.6478 GPRESSAVG: 45219500 44.4302 16.7711 56.6635 16.3514 -40.6686 -30.5484 53.637 -32.5261 25.9702 TIMING: 45219500 CPU: 36350.8, 0.00901728/step Wall: 36350.8, 0.00901729/step, 11.9742 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45219500 1830.8084 10413.4198 6914.6349 86.8456 -67637.8696 -803.9697 0.0000 0.0000 21905.3859 -27290.7447 309.5561 -49196.1306 -27116.1591 309.8384 -136.6110 -113.9736 311030.7279 10.7953 9.9106 LDB: ============= START OF LOAD BALANCING ============== 36354.6 LDB: ============== END OF LOAD BALANCING =============== 36354.6 LDB: =============== DONE WITH MIGRATION ================ 36354.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36354.9 LDB: Largest compute 280 load 0.040279 is 13.4% of average load 0.300605 LDB: Average compute 0.011346 is 3.8% of average load 0.300605 LDB: TIME 36354.9 LOAD: AVG 0.300605 MAX 0.324442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36354.9 LOAD: AVG 0.300605 MAX 0.324442 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36354.9 LOAD: AVG 0.300605 MAX 0.318569 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36354.9 LDB: =============== DONE WITH MIGRATION ================ 36354.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45220000 WRITING COORDINATES TO RESTART FILE AT STEP 45220000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45220000 -105.856 -388.664 393.816 -388.664 -885.177 452.968 393.816 452.968 -461.827 GPRESSURE: 45220000 -135.295 -273.012 230.399 -16.7326 -812.847 378.585 529.759 292.296 -495.318 PRESSAVG: 45220000 34.5287 15.5444 29.1175 15.5444 -62.8042 -16.3203 29.1175 -16.3203 15.8168 GPRESSAVG: 45220000 36.9129 15.5731 29.1103 17.5143 -62.8911 -16.79 27.7048 -18.2768 16.3075 TIMING: 45220000 CPU: 36355.3, 0.00900984/step Wall: 36355.3, 0.00900984/step, 11.9631 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45220000 1849.1532 10418.2553 6874.7729 82.4071 -67707.5602 -680.6070 0.0000 0.0000 22091.2170 -27072.3617 312.1821 -49163.5787 -26892.2765 311.7173 -484.2867 -481.1535 310987.6606 -4.1529 -3.2236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45220000 WRITING VELOCITIES TO RESTART FILE AT STEP 45220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45220500 415.893 317.864 -165.475 317.864 -364.123 2.30138 -165.475 2.30138 84.9631 GPRESSURE: 45220500 439.321 209.427 -127.382 365.551 -299.65 -80.0687 68.6661 -56.3507 34.1438 PRESSAVG: 45220500 56.4931 9.4491 -13.6748 9.4491 -16.0066 -49.4455 -13.6748 -49.4455 10.3224 GPRESSAVG: 45220500 56.534 10.349 -12.0918 10.2001 -13.1608 -51.0548 -11.5552 -51.0299 9.21639 TIMING: 45220500 CPU: 36359.8, 0.0090062/step Wall: 36359.8, 0.0090062/step, 11.957 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45220500 1903.2032 10276.0176 6898.0183 80.0574 -67718.0234 -537.1884 0.0000 0.0000 22009.4391 -27088.4762 311.0265 -49097.9153 -26910.7264 311.8019 45.5777 57.9384 311230.9574 16.9363 17.5299 PRESSURE: 45221000 8.84036 377.91 197.911 377.91 287.44 156.564 197.911 156.564 153.411 GPRESSURE: 45221000 24.2357 303.204 231.17 126.786 373.076 136.863 91.4488 149.817 69.7571 PRESSAVG: 45221000 16.7417 22.5291 -36.0014 22.5291 -22.2579 -26.864 -36.0014 -26.864 2.46301 GPRESSAVG: 45221000 17.4548 22.0925 -34.2341 21.7928 -22.7723 -26.8782 -36.4209 -29.1908 1.68241 TIMING: 45221000 CPU: 36364.4, 0.00906278/step Wall: 36364.4, 0.00906278/step, 12.0308 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45221000 1862.7658 10505.9763 6851.1998 88.9775 -67935.0558 -446.8033 0.0000 0.0000 21942.2595 -27130.6802 310.0771 -49072.9396 -26952.7014 310.2711 149.8972 155.6897 310049.5839 -1.0177 -1.2117 LDB: ============= START OF LOAD BALANCING ============== 36369 LDB: ============== END OF LOAD BALANCING =============== 36369 LDB: =============== DONE WITH MIGRATION ================ 36369 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36369.4 LDB: Largest compute 280 load 0.041109 is 13.7% of average load 0.301069 LDB: Average compute 0.011383 is 3.8% of average load 0.301069 LDB: TIME 36369.4 LOAD: AVG 0.301069 MAX 0.324207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36369.4 LOAD: AVG 0.301069 MAX 0.324207 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36369.4 LOAD: AVG 0.301069 MAX 0.318564 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36369.4 LDB: =============== DONE WITH MIGRATION ================ 36369.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45221500 28.4125 -133.586 241.112 -133.586 341.199 -156.275 241.112 -156.275 -122.054 GPRESSURE: 45221500 -12.3482 -7.33576 304.589 -158.205 425.965 -242.825 226.943 -250.681 -75.0135 PRESSAVG: 45221500 30.0018 9.66365 55.0296 9.66365 -22.8266 -7.46229 55.0296 -7.46229 -5.16232 GPRESSAVG: 45221500 29.5095 9.30088 54.6957 8.45025 -22.4848 -6.43293 53.381 -7.80082 -5.08674 TIMING: 45221500 CPU: 36368.9, 0.00905802/step Wall: 36368.9, 0.00905802/step, 12.0233 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45221500 1901.1879 10337.6338 6841.4133 82.2341 -67603.3217 -590.3819 0.0000 0.0000 22090.9657 -26940.2687 312.1786 -49031.2344 -26758.3096 311.5198 82.5193 112.8677 310996.7594 0.6710 0.6460 PRESSURE: 45222000 910.03 -172.815 -22.4145 -172.815 448.053 -45.5271 -22.4145 -45.5271 7.24829 GPRESSURE: 45222000 782.403 -145.979 30.4905 -65.9542 542.368 -151.964 17.9337 108.817 110.125 PRESSAVG: 45222000 -6.50443 45.5752 35.7259 45.5752 -55.9023 11.5566 35.7259 11.5566 14.402 GPRESSAVG: 45222000 -6.68477 46.7237 34.7326 45.0798 -57.2473 12.2947 36.9239 11.9744 14.451 TIMING: 45222000 CPU: 36373.4, 0.00899768/step Wall: 36373.4, 0.00899768/step, 11.9419 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45222000 1868.7511 10409.0640 6899.2532 78.3943 -67909.9298 -555.8042 0.0000 0.0000 21985.3386 -27224.9328 310.6859 -49210.2714 -27055.2628 311.1556 455.1105 478.2987 309434.1115 -16.0016 -16.4937 PRESSURE: 45222500 -196.355 329.993 -122.607 329.993 -134.51 529.037 -122.607 529.037 -106.764 GPRESSURE: 45222500 -89.6144 138.276 -255.649 324.935 -151.305 388.57 -158.97 341.782 -165.48 PRESSAVG: 45222500 6.03106 -45.4529 38.0116 -45.4529 14.03 -0.452175 38.0116 -0.452175 30.9732 GPRESSAVG: 45222500 6.91063 -44.56 37.2137 -48.1356 14.3003 -1.2198 36.5667 -0.332648 29.0528 TIMING: 45222500 CPU: 36377.9, 0.00895709/step Wall: 36377.9, 0.00895709/step, 11.8868 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45222500 1916.3038 10339.9816 6871.8140 74.0375 -68142.3614 -446.2841 0.0000 0.0000 21806.4544 -27580.0542 308.1580 -49386.5086 -27404.0982 310.3942 -145.8765 -135.4665 309988.8122 17.0114 16.7546 LDB: ============= START OF LOAD BALANCING ============== 36383.4 LDB: ============== END OF LOAD BALANCING =============== 36383.4 LDB: =============== DONE WITH MIGRATION ================ 36383.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36383.8 LDB: Largest compute 136 load 0.038210 is 12.6% of average load 0.302608 LDB: Average compute 0.011405 is 3.8% of average load 0.302608 LDB: TIME 36383.8 LOAD: AVG 0.302608 MAX 0.32856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36383.8 LOAD: AVG 0.302608 MAX 0.32856 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36383.8 LOAD: AVG 0.302608 MAX 0.320219 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36383.8 LDB: =============== DONE WITH MIGRATION ================ 36383.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45223000 176.766 160.343 204.407 160.343 -555.497 465.413 204.407 465.413 85.4174 GPRESSURE: 45223000 51.9437 -7.06504 136.622 162.558 -403.248 504.624 86.4197 321.594 83.66 PRESSAVG: 45223000 54.995 -11.394 14.6131 -11.394 -75.7141 60.3006 14.6131 60.3006 8.23019 GPRESSAVG: 45223000 52.7275 -14.0013 13.2119 -10.0022 -74.3419 60.3567 17.3418 58.0411 9.41182 TIMING: 45223000 CPU: 36382.4, 0.00901711/step Wall: 36382.4, 0.00901711/step, 11.9652 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45223000 1905.6545 10352.3115 6863.7162 74.8165 -67771.9457 -609.9135 0.0000 0.0000 21938.8214 -27246.5390 310.0286 -49185.3604 -27078.7790 309.3979 -97.7712 -89.2149 310410.8137 -4.1630 -4.0675 PRESSURE: 45223500 -31.8307 -150.519 43.3689 -150.519 268.33 -647.507 43.3689 -647.507 -568.842 GPRESSURE: 45223500 1.52151 -52.5782 197.42 -138.636 121.755 -575.619 60.8676 -500.398 -487.012 PRESSAVG: 45223500 10.1479 -14.0071 35.6895 -14.0071 -7.58299 33.1478 35.6895 33.1478 -13.8207 GPRESSAVG: 45223500 10.1024 -14.7167 35.6883 -12.0172 -7.66122 34.292 36.2896 34.0461 -13.8742 TIMING: 45223500 CPU: 36386.9, 0.00894353/step Wall: 36386.9, 0.00894353/step, 11.8663 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45223500 1894.0844 10432.0816 6845.1669 84.6151 -67594.5218 -520.2711 0.0000 0.0000 21962.2991 -26896.5458 310.3603 -48858.8449 -26730.7445 311.2781 -110.7810 -121.2450 311634.5505 -3.7519 -3.8110 PRESSURE: 45224000 509.957 6.77007 -78.7497 6.77007 325.481 -215.917 -78.7497 -215.917 523.02 GPRESSURE: 45224000 609.121 54.4851 -185.68 -140.369 180.138 -274.969 -1.30832 -283.426 561.616 PRESSAVG: 45224000 10.6571 -72.5041 24.4936 -72.5041 28.7478 -77.5258 24.4936 -77.5258 -16.9904 GPRESSAVG: 45224000 10.0232 -73.0348 22.0894 -71.8318 28.4933 -77.1525 22.7388 -77.4031 -15.0798 TIMING: 45224000 CPU: 36391.3, 0.00895577/step Wall: 36391.3, 0.00895577/step, 11.8813 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45224000 1852.1010 10425.2991 6845.2436 84.1991 -68225.9400 -347.6305 0.0000 0.0000 21902.5959 -27464.1318 309.5166 -49366.7277 -27282.1484 311.1778 452.8195 450.2916 310125.1791 7.4715 7.8122 PRESSURE: 45224500 -312.282 -308.219 50.6704 -308.219 256.057 -103.156 50.6704 -103.156 530.251 GPRESSURE: 45224500 -258.969 -151.974 223.584 -394.819 349.272 -21.6992 -6.15741 -375.588 490.325 PRESSAVG: 45224500 29.3076 -74.648 23.6832 -74.648 0.310217 -72.4305 23.6832 -72.4305 -43.4238 GPRESSAVG: 45224500 30.2169 -75.3789 23.5348 -74.3508 -1.36667 -73.5705 21.6421 -71.0027 -42.2837 TIMING: 45224500 CPU: 36395.8, 0.00893726/step Wall: 36395.8, 0.00893726/step, 11.8555 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45224500 1897.7206 10211.6595 6853.9893 74.9291 -67746.6340 -673.2771 0.0000 0.0000 22064.7103 -27316.9024 311.8076 -49381.6127 -27137.4368 309.6506 158.0090 193.5425 310166.4977 -4.6020 -4.4778 LDB: ============= START OF LOAD BALANCING ============== 36397.8 LDB: ============== END OF LOAD BALANCING =============== 36397.8 LDB: =============== DONE WITH MIGRATION ================ 36397.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36398.1 LDB: Largest compute 76 load 0.038763 is 12.9% of average load 0.301058 LDB: Average compute 0.011353 is 3.8% of average load 0.301058 LDB: TIME 36398.1 LOAD: AVG 0.301058 MAX 0.329429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36398.1 LOAD: AVG 0.301058 MAX 0.329429 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36398.1 LOAD: AVG 0.301058 MAX 0.318871 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36398.1 LDB: =============== DONE WITH MIGRATION ================ 36398.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45225000 WRITING COORDINATES TO RESTART FILE AT STEP 45225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45225000 -159.609 -81.9537 22.9687 -81.9537 -153.839 573.56 22.9687 573.56 -593.013 GPRESSURE: 45225000 -149.505 -1.74317 -38.6138 -178.625 -178.226 446.785 -70.0726 511.637 -589.587 PRESSAVG: 45225000 56.8235 16.8605 -31.0702 16.8605 -73.4061 -44.0765 -31.0702 -44.0765 27.7499 GPRESSAVG: 45225000 57.2162 14.0669 -31.4669 18.843 -72.999 -44.9338 -32.4205 -43.0487 25.8579 TIMING: 45225000 CPU: 36400.3, 0.00898506/step Wall: 36400.3, 0.00898506/step, 11.9177 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45225000 1863.8910 10329.0218 6862.0859 93.0196 -67831.6132 -569.9822 0.0000 0.0000 22070.7821 -27182.7951 311.8934 -49253.5772 -27014.1266 310.5074 -302.1538 -305.7724 311319.4028 3.7225 3.3584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45225000 PRESSURE: 45225500 -233.051 176.311 -564.204 176.311 -29.6728 290.034 -564.204 290.034 -481.231 GPRESSURE: 45225500 -166.46 262.26 -553.761 26.621 -18.6273 37.6295 -582.698 394.381 -567.565 PRESSAVG: 45225500 30.8431 26.173 11.4389 26.173 -8.994 11.1639 11.4389 11.1639 -28.6231 GPRESSAVG: 45225500 30.3113 26.883 11.6587 26.1228 -10.1911 10.821 11.2617 10.9904 -28.4877 TIMING: 45225500 CPU: 36404.7, 0.00888797/step Wall: 36404.7, 0.00888796/step, 11.7877 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45225500 1861.8962 10392.0511 6842.9906 86.1012 -67895.5386 -583.9214 0.0000 0.0000 21939.6183 -27356.8026 310.0398 -49296.4209 -27180.1993 309.7815 -247.9849 -250.8839 311844.9079 -2.2580 -2.7892 PRESSURE: 45226000 383.49 -359.501 -341.112 -359.501 51.9957 177.48 -341.112 177.48 -164.808 GPRESSURE: 45226000 261.485 -313.027 -492.876 -220.577 232.136 197.33 -57.3936 167.746 -155.66 PRESSAVG: 45226000 15.4755 -2.89824 -73.8146 -2.89824 -44.3115 14.4006 -73.8146 14.4006 15.9785 GPRESSAVG: 45226000 12.7533 -2.98648 -75.807 -3.58692 -42.8147 17.3472 -72.7464 15.2652 13.4718 TIMING: 45226000 CPU: 36409.2, 0.00894408/step Wall: 36409.2, 0.00894408/step, 11.8608 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45226000 1779.3731 10464.0884 6857.3425 77.0508 -67855.6194 -499.8383 0.0000 0.0000 21847.0019 -27330.6009 308.7310 -49177.6028 -27153.8997 309.4647 90.2257 112.6536 311486.2227 -4.2858 -5.5299 LDB: ============= START OF LOAD BALANCING ============== 36412.1 LDB: ============== END OF LOAD BALANCING =============== 36412.1 LDB: =============== DONE WITH MIGRATION ================ 36412.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36412.4 LDB: Largest compute 280 load 0.039303 is 13.0% of average load 0.301687 LDB: Average compute 0.011387 is 3.8% of average load 0.301687 LDB: TIME 36412.4 LOAD: AVG 0.301687 MAX 0.32706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36412.4 LOAD: AVG 0.301687 MAX 0.32706 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36412.4 LOAD: AVG 0.301687 MAX 0.319138 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36412.4 LDB: =============== DONE WITH MIGRATION ================ 36412.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45226500 -422.301 255.221 144.463 255.221 -510.819 -29.7413 144.463 -29.7413 -1219.5 GPRESSURE: 45226500 -395.776 68.0231 146.664 332.244 -528.882 17.5284 91.788 -151.058 -1253.53 PRESSAVG: 45226500 47.7501 12.3802 -37.7159 12.3802 -23.6033 -50.0326 -37.7159 -50.0326 -33.9644 GPRESSAVG: 45226500 47.9357 13.0946 -38.0054 13.1687 -23.7897 -51.1288 -37.3644 -49.8288 -33.0784 TIMING: 45226500 CPU: 36413.7, 0.00898022/step Wall: 36413.7, 0.00898022/step, 11.9075 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45226500 1947.4253 10412.6375 6882.0179 85.8008 -67763.1186 -731.5696 0.0000 0.0000 21848.1123 -27318.6945 308.7467 -49166.8068 -27156.0497 310.2137 -717.5397 -726.0619 310001.8331 -3.2725 -2.9775 PRESSURE: 45227000 328.348 -1.54282 194.77 -1.54282 -246.233 1.33983 194.77 1.33983 -440.253 GPRESSURE: 45227000 147.136 -67.1299 219.302 -62.9382 -11.197 142.134 353.35 -212.255 -438.812 PRESSAVG: 45227000 -22.3598 50.5569 4.53512 50.5569 17.1092 -60.7866 4.53512 -60.7866 1.59039 GPRESSAVG: 45227000 -23.4218 51.6961 5.49414 49.0631 20.3411 -60.8743 4.03299 -59.8401 0.741385 TIMING: 45227000 CPU: 36418.2, 0.00890653/step Wall: 36418.2, 0.00890653/step, 11.8086 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45227000 1929.4851 10385.7188 6845.1074 84.2699 -67761.6977 -651.0100 0.0000 0.0000 21972.4751 -27195.6513 310.5041 -49168.1264 -27029.5069 310.6353 -119.3796 -100.9576 309784.7306 -1.2201 -0.7798 PRESSURE: 45227500 77.8866 -280.54 324.278 -280.54 -267.65 61.0744 324.278 61.0744 -572.255 GPRESSURE: 45227500 -6.39642 1.27187 397.94 -317.879 -183.259 174.99 421.923 -84.8437 -498.001 PRESSAVG: 45227500 -42.2408 20.0189 10.3365 20.0189 17.518 -60.4118 10.3365 -60.4118 15.6507 GPRESSAVG: 45227500 -45.0337 21.3805 9.92767 20.4309 19.6157 -59.7181 11.0078 -61.0278 16.3411 TIMING: 45227500 CPU: 36422.6, 0.00893927/step Wall: 36422.6, 0.00893927/step, 11.8507 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45227500 1891.5951 10423.4827 6839.1977 84.4397 -67839.8245 -495.7039 0.0000 0.0000 22025.5858 -27071.2273 311.2547 -49096.8131 -26900.5748 311.0390 -254.0062 -229.2188 312279.7991 -3.0240 -3.0256 LDB: ============= START OF LOAD BALANCING ============== 36426.4 LDB: ============== END OF LOAD BALANCING =============== 36426.4 LDB: =============== DONE WITH MIGRATION ================ 36426.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36426.7 LDB: Largest compute 280 load 0.038704 is 12.9% of average load 0.300436 LDB: Average compute 0.011344 is 3.8% of average load 0.300436 LDB: TIME 36426.7 LOAD: AVG 0.300436 MAX 0.321869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36426.7 LOAD: AVG 0.300436 MAX 0.321869 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36426.7 LOAD: AVG 0.300436 MAX 0.318343 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36426.7 LDB: =============== DONE WITH MIGRATION ================ 36426.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45228000 -641.162 -83.9663 15.6874 -83.9663 -146.741 -112.143 15.6874 -112.143 -241.163 GPRESSURE: 45228000 -408.828 -242.804 88.0876 18.9006 -193.478 -47.6547 -307.623 -144.714 -371.788 PRESSAVG: 45228000 21.5608 45.5177 33.3013 45.5177 -32.4566 -7.72397 33.3013 -7.72397 0.656739 GPRESSAVG: 45228000 22.3451 45.936 30.9461 47.0901 -33.372 -8.63648 32.274 -8.73323 0.128245 TIMING: 45228000 CPU: 36427.1, 0.00894093/step Wall: 36427.1, 0.00894093/step, 11.8517 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45228000 1885.1454 10318.3127 6876.3224 90.1367 -67642.7264 -582.6060 0.0000 0.0000 21834.7198 -27220.6954 308.5575 -49055.4151 -27061.7204 310.2949 -343.0221 -324.6981 312540.0174 -3.4130 -3.6329 PRESSURE: 45228500 -989.22 13.3993 341.976 13.3993 -322.562 153.67 341.976 153.67 -247.601 GPRESSURE: 45228500 -891.115 18.8216 279.991 26.3115 -256.402 164.831 241.035 66.4162 -318.084 PRESSAVG: 45228500 44.9394 13.1116 87.3273 13.1116 -73.1565 3.53123 87.3273 3.53123 -2.25646 GPRESSAVG: 45228500 44.4682 12.694 89.3161 12.3475 -71.364 2.79068 87.2554 2.19598 -1.00093 TIMING: 45228500 CPU: 36431.6, 0.00893369/step Wall: 36431.6, 0.00893369/step, 11.8409 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45228500 1836.0276 10333.9278 6790.3269 89.4591 -67962.2942 -433.9421 0.0000 0.0000 22086.0376 -27260.4572 312.1089 -49346.4948 -27082.2716 309.8323 -519.7944 -488.5337 310730.5880 -10.1578 -9.2989 PRESSURE: 45229000 -307.972 -293.194 331.661 -293.194 -520.456 -37.4639 331.661 -37.4639 -253.474 GPRESSURE: 45229000 -238.067 -228.912 104.638 -389.77 -590.978 122.724 467.639 -44.2479 -218.416 PRESSAVG: 45229000 136.609 -22.7254 39.0058 -22.7254 -106.762 14.077 39.0058 14.077 -13.3455 GPRESSAVG: 45229000 137.618 -23.1361 37.3463 -21.8059 -106.395 15.0143 41.2331 14.5061 -14.1808 TIMING: 45229000 CPU: 36436, 0.00892629/step Wall: 36436, 0.00892629/step, 11.8298 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45229000 1875.8542 10311.6333 6834.6714 83.1824 -67670.5460 -609.1884 0.0000 0.0000 22117.4023 -27056.9908 312.5522 -49174.3931 -26892.6475 311.1223 -360.6342 -349.1538 311175.6129 5.5007 5.6809 LDB: ============= START OF LOAD BALANCING ============== 36440.6 LDB: ============== END OF LOAD BALANCING =============== 36440.6 LDB: =============== DONE WITH MIGRATION ================ 36440.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36441 LDB: Largest compute 120 load 0.037377 is 12.4% of average load 0.300737 LDB: Average compute 0.011334 is 3.8% of average load 0.300737 LDB: TIME 36441 LOAD: AVG 0.300737 MAX 0.325241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36441 LOAD: AVG 0.300737 MAX 0.325241 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36441 LOAD: AVG 0.300737 MAX 0.318223 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36441 LDB: =============== DONE WITH MIGRATION ================ 36441 Info: useSync: 1 useProxySync: 0 PRESSURE: 45229500 81.2736 -425 -79.4018 -425 478.055 81.9191 -79.4018 81.9191 -1322.67 GPRESSURE: 45229500 45.5763 -332.909 -0.895353 -443.323 474.366 5.53977 -101.324 140.978 -1161.53 PRESSAVG: 45229500 78.2177 -13.1607 22.7637 -13.1607 -58.4048 2.0462 22.7637 2.0462 -1.24602 GPRESSAVG: 45229500 78.9787 -12.3533 23.1095 -12.9558 -59.476 1.36717 22.3864 4.87748 -0.536086 TIMING: 45229500 CPU: 36440.5, 0.00890951/step Wall: 36440.5, 0.00890951/step, 11.8063 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45229500 1894.4430 10478.4213 6870.4907 87.0826 -67409.3442 -659.9087 0.0000 0.0000 21978.3454 -26760.4699 310.5871 -48738.8154 -26589.5477 311.8800 -254.4455 -213.8634 312533.5798 6.1890 6.3222 WRITING COORDINATES TO DCD FILE AT STEP 45230000 WRITING COORDINATES TO RESTART FILE AT STEP 45230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45230000 491.981 -261.167 -15.836 -261.167 -282.147 -126.167 -15.836 -126.167 -285.644 GPRESSURE: 45230000 461.358 -76.775 -5.51262 -284.856 -137.673 -152.979 -12.2415 21.778 -265.712 PRESSAVG: 45230000 51.1862 5.5108 28.1771 5.5108 -13.0244 1.91354 28.1771 1.91354 -2.6137 GPRESSAVG: 45230000 51.0152 4.48119 29.3353 7.08656 -12.4107 0.660825 28.268 1.32529 -3.07408 TIMING: 45230000 CPU: 36444.9, 0.00887521/step Wall: 36444.9, 0.00887521/step, 11.7597 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45230000 1913.7470 10361.0896 6894.4212 82.5577 -67759.1135 -481.4910 0.0000 0.0000 22089.0408 -26899.7481 312.1514 -48988.7889 -26717.7995 312.4334 -25.2699 19.3241 311802.6962 11.8494 11.8435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45230000 PRESSURE: 45230500 -95.3988 2.49707 69.2343 2.49707 -526.268 -162.727 69.2343 -162.727 -535.602 GPRESSURE: 45230500 25.415 32.4895 -58.5958 -37.5776 -559.89 -238.552 -51.3524 -249.33 -576.115 PRESSAVG: 45230500 70.8123 38.9828 2.70499 38.9828 -30.0178 -4.30518 2.70499 -4.30518 -5.14843 GPRESSAVG: 45230500 68.9965 36.5799 4.41433 38.6357 -30.3338 -3.85219 2.16913 -5.93794 -4.10768 TIMING: 45230500 CPU: 36449.4, 0.00886333/step Wall: 36449.4, 0.00886333/step, 11.7427 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45230500 1875.4676 10245.8355 6824.0075 80.6592 -67939.9793 -420.8391 0.0000 0.0000 22198.1693 -27136.6793 313.6935 -49334.8485 -26960.0065 310.6059 -385.7564 -370.1965 312736.9171 11.8820 11.5183 LDB: ============= START OF LOAD BALANCING ============== 36454.8 LDB: ============== END OF LOAD BALANCING =============== 36454.8 LDB: =============== DONE WITH MIGRATION ================ 36454.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36455.2 LDB: Largest compute 280 load 0.042633 is 14.2% of average load 0.301121 LDB: Average compute 0.011352 is 3.8% of average load 0.301121 LDB: TIME 36455.2 LOAD: AVG 0.301121 MAX 0.322021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36455.2 LOAD: AVG 0.301121 MAX 0.322021 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36455.2 LOAD: AVG 0.301121 MAX 0.317125 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36455.2 LDB: =============== DONE WITH MIGRATION ================ 36455.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45231000 273.874 -33.9 -112.22 -33.9 -209.63 212.921 -112.22 212.921 -326.507 GPRESSURE: 45231000 405.361 10.2624 -211.93 -151.494 -223.06 330.615 150.23 433.283 -326.519 PRESSAVG: 45231000 19.1965 -26.9965 -23.9325 -26.9965 -23.2053 40.2336 -23.9325 40.2336 -9.04387 GPRESSAVG: 45231000 21.4596 -27.9181 -24.4098 -27.4602 -22.3764 40.74 -22.8808 41.6844 -8.02391 TIMING: 45231000 CPU: 36453.8, 0.00884027/step Wall: 36453.8, 0.00884027/step, 11.7109 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45231000 1949.3690 10383.1981 6818.4039 92.6556 -67671.9104 -520.8765 0.0000 0.0000 21997.8754 -26951.2849 310.8631 -48949.1602 -26788.1751 311.0452 -87.4209 -48.0728 311601.6027 -4.3509 -2.9802 PRESSURE: 45231500 705.068 120.309 -106.887 120.309 587.386 -30.5457 -106.887 -30.5457 795.758 GPRESSURE: 45231500 747.463 193.039 -91.5099 10.0367 618.217 5.73862 -124.134 28.2556 813.357 PRESSAVG: 45231500 -16.6009 17.0044 -59.1549 17.0044 9.42551 -14.9518 -59.1549 -14.9518 5.71227 GPRESSAVG: 45231500 -17.5551 20.6741 -58.4555 17.7988 9.44103 -14.5739 -60.5214 -15.8396 4.5883 TIMING: 45231500 CPU: 36458.2, 0.00894314/step Wall: 36458.2, 0.00894314/step, 11.8459 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45231500 1831.5171 10360.4539 6864.3340 88.6699 -68010.5256 -376.5032 0.0000 0.0000 21672.9200 -27569.1339 306.2710 -49242.0539 -27398.8634 309.9492 696.0709 726.3457 311251.2326 -0.4877 -1.1753 PRESSURE: 45232000 -104.529 306.419 -47.483 306.419 591.511 122.201 -47.483 122.201 -211.019 GPRESSURE: 45232000 -15.7696 384.362 -187.486 226.7 418.549 179.419 51.6881 25.3764 -106.805 PRESSAVG: 45232000 60.0248 30.9779 30.3386 30.9779 -15.6356 -6.37265 30.3386 -6.37265 18.7326 GPRESSAVG: 45232000 61.7026 29.9214 29.0138 30.1022 -15.3206 -6.73503 30.5447 -5.27842 19.9854 TIMING: 45232000 CPU: 36462.7, 0.00890934/step Wall: 36462.7, 0.00890933/step, 11.7999 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45232000 1854.7002 10260.9385 6854.4423 87.1850 -67964.3914 -399.0611 0.0000 0.0000 21885.6807 -27420.5058 309.2776 -49306.1866 -27250.4971 309.0751 91.9876 98.6579 309468.8508 21.0406 22.1225 PRESSURE: 45232500 654.866 34.7467 -338.205 34.7467 352.491 157.908 -338.205 157.908 297.471 GPRESSURE: 45232500 704.107 101.792 -282.411 -17.4698 383.026 242.978 -375.562 121.229 263.61 PRESSAVG: 45232500 52.3969 -57.9322 -37.1029 -57.9322 -14.9712 20.984 -37.1029 20.984 25.2777 GPRESSAVG: 45232500 51.4686 -58.6834 -37.1063 -57.0873 -14.5556 18.7823 -38.4721 24.2871 25.3282 TIMING: 45232500 CPU: 36467.2, 0.00902513/step Wall: 36467.2, 0.00902513/step, 11.952 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45232500 1822.8907 10300.1909 6832.6097 72.6648 -68021.6337 -447.2015 0.0000 0.0000 21824.6686 -27615.8104 308.4154 -49440.4790 -27443.0544 309.0714 434.9427 450.2475 310888.5342 20.9011 20.7470 LDB: ============= START OF LOAD BALANCING ============== 36469.2 LDB: ============== END OF LOAD BALANCING =============== 36469.2 LDB: =============== DONE WITH MIGRATION ================ 36469.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36469.5 LDB: Largest compute 2547 load 0.037061 is 12.3% of average load 0.300983 LDB: Average compute 0.011341 is 3.8% of average load 0.300983 LDB: TIME 36469.5 LOAD: AVG 0.300983 MAX 0.32503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36469.5 LOAD: AVG 0.300983 MAX 0.32503 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36469.5 LOAD: AVG 0.300983 MAX 0.317934 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36469.5 LDB: =============== DONE WITH MIGRATION ================ 36469.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45233000 149.256 79.5577 -71.6224 79.5577 117.444 -206.636 -71.6224 -206.636 -86.3297 GPRESSURE: 45233000 109.805 10.2484 -84.49 212.34 206.395 -251.223 -210.48 -202.637 -55.2514 PRESSAVG: 45233000 -21.2931 -10.1665 -35.3931 -10.1665 11.9987 -59.1315 -35.3931 -59.1315 8.48749 GPRESSAVG: 45233000 -22.1471 -8.54393 -35.0135 -9.65213 10.4324 -58.8297 -34.1663 -60.3817 7.04351 TIMING: 45233000 CPU: 36471.7, 0.00897087/step Wall: 36471.7, 0.00897087/step, 11.8789 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45233000 1884.0478 10395.6320 6786.3072 83.2180 -67785.5697 -524.4283 0.0000 0.0000 22033.8433 -27126.9497 311.3714 -49160.7930 -26953.6291 309.2723 60.1233 86.9829 311319.6202 -0.2690 -1.5571 PRESSURE: 45233500 -212.453 53.8876 -211.379 53.8876 -372.655 48.8395 -211.379 48.8395 -134.767 GPRESSURE: 45233500 -315.052 243.665 -226.458 60.7395 -299.135 23.0577 -148.017 -90.5416 -85.5263 PRESSAVG: 45233500 -24.6153 -11.8558 -36.0592 -11.8558 37.1296 -71.4792 -36.0592 -71.4792 -19.1397 GPRESSAVG: 45233500 -24.3471 -10.981 -36.3983 -12.4985 38.7047 -70.9888 -33.7834 -70.811 -19.9494 TIMING: 45233500 CPU: 36476.1, 0.00889394/step Wall: 36476.1, 0.00889394/step, 11.7758 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45233500 1913.6568 10356.2478 6851.8990 79.1952 -68025.6236 -506.4492 0.0000 0.0000 22025.9365 -27305.1374 311.2596 -49331.0739 -27133.1148 310.4972 -239.9583 -233.2376 311362.5813 -2.2085 -1.8639 PRESSURE: 45234000 593.579 -192.797 338.125 -192.797 46.98 -155.558 338.125 -155.558 683.058 GPRESSURE: 45234000 738.304 -184.251 354.352 -217.573 93.4164 -190.31 237.634 -97.0226 542.207 PRESSAVG: 45234000 -19.7232 -31.9618 -26.6637 -31.9618 -17.091 28.589 -26.6637 28.589 9.83333 GPRESSAVG: 45234000 -18.6098 -32.2245 -25.8408 -33.4621 -17.0008 30.2229 -25.0695 26.51 8.22765 TIMING: 45234000 CPU: 36480.6, 0.0089552/step Wall: 36480.6, 0.0089552/step, 11.8557 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45234000 1853.2581 10349.7549 6792.4341 85.0167 -67739.4453 -536.7289 0.0000 0.0000 21926.6636 -27269.0468 309.8568 -49195.7103 -27090.7193 309.8983 441.2055 457.9758 311849.8374 -8.9936 -9.1276 LDB: ============= START OF LOAD BALANCING ============== 36483.5 LDB: ============== END OF LOAD BALANCING =============== 36483.5 LDB: =============== DONE WITH MIGRATION ================ 36483.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36483.8 LDB: Largest compute 280 load 0.038323 is 12.8% of average load 0.300090 LDB: Average compute 0.011316 is 3.8% of average load 0.300090 LDB: TIME 36483.8 LOAD: AVG 0.30009 MAX 0.317518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36483.8 LOAD: AVG 0.30009 MAX 0.317518 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36483.8 LOAD: AVG 0.30009 MAX 0.317518 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36483.8 LDB: =============== DONE WITH MIGRATION ================ 36483.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45234500 328.038 -159.479 -116.109 -159.479 13.6176 253.171 -116.109 253.171 997.986 GPRESSURE: 45234500 192.923 -11.1503 -221.745 -219.062 219.682 166.59 -201.865 268.664 943.176 PRESSAVG: 45234500 60.3658 -60.9399 2.20198 -60.9399 -47.1011 1.49194 2.20198 1.49194 13.0966 GPRESSAVG: 45234500 60.0533 -62.9381 2.89289 -58.3391 -47.6516 -0.0992722 3.55675 3.23863 11.9543 TIMING: 45234500 CPU: 36485.1, 0.00890165/step Wall: 36485.1, 0.00890165/step, 11.7836 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45234500 1891.9116 10435.4387 6785.0012 87.5203 -68012.7058 -475.1774 0.0000 0.0000 21950.1284 -27337.8830 310.1883 -49288.0114 -27168.6423 309.6603 446.5472 451.9271 310725.0350 8.7871 8.1187 WRITING COORDINATES TO DCD FILE AT STEP 45235000 WRITING COORDINATES TO RESTART FILE AT STEP 45235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45235000 295.385 177.847 -315.562 177.847 68.1737 -117.049 -315.562 -117.049 -454.64 GPRESSURE: 45235000 267.002 -66.2815 -239.404 189.843 8.41421 -113.955 -342.467 62.6793 -352.266 PRESSAVG: 45235000 27.5867 -58.9211 -11.0483 -58.9211 -26.2849 18.7872 -11.0483 18.7872 -16.7317 GPRESSAVG: 45235000 29.8025 -59.2135 -10.9578 -59.531 -27.332 19.0011 -11.8947 18.6814 -14.4716 TIMING: 45235000 CPU: 36489.6, 0.00897961/step Wall: 36489.6, 0.00897961/step, 11.8855 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45235000 1843.2943 10237.7066 6862.8788 82.8958 -67813.0576 -547.6072 0.0000 0.0000 22131.7961 -27202.0932 312.7556 -49333.8893 -27024.1869 310.0118 -30.3605 -25.6164 312492.5127 -5.1433 -4.0004 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45235000 PRESSURE: 45235500 -469.46 -155.589 -3.28044 -155.589 -31.9978 -253.772 -3.28044 -253.772 396.704 GPRESSURE: 45235500 -358.929 -122.509 -15.7084 -98.869 10.0032 -255.677 -35.4608 -251.301 306.55 PRESSAVG: 45235500 18.0072 -94.4945 25.6591 -94.4945 -16.5003 -12.1688 25.6591 -12.1688 16.4146 GPRESSAVG: 45235500 17.611 -95.3186 25.2096 -96.5301 -18.0463 -12.9813 23.4287 -12.1399 16.1541 TIMING: 45235500 CPU: 36494, 0.00888165/step Wall: 36494, 0.00888165/step, 11.7546 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45235500 1881.0566 10423.3519 6866.5628 85.3912 -67723.8071 -641.6724 0.0000 0.0000 21988.5351 -27120.5819 310.7311 -49109.1170 -26935.8076 310.8107 -34.9177 -14.1255 311193.5774 5.9738 5.2396 LDB: ============= START OF LOAD BALANCING ============== 36497.7 LDB: ============== END OF LOAD BALANCING =============== 36497.7 LDB: =============== DONE WITH MIGRATION ================ 36497.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36498.1 LDB: Largest compute 280 load 0.037310 is 12.3% of average load 0.302793 LDB: Average compute 0.011425 is 3.8% of average load 0.302793 LDB: TIME 36498.1 LOAD: AVG 0.302793 MAX 0.327681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36498.1 LOAD: AVG 0.302793 MAX 0.327681 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36498.1 LOAD: AVG 0.302793 MAX 0.319726 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36498.1 LDB: =============== DONE WITH MIGRATION ================ 36498.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45236000 339.451 -83.72 -246.659 -83.72 296.814 -44.7376 -246.659 -44.7376 169.501 GPRESSURE: 45236000 293.699 -78.7612 -283.947 34.9853 303.622 -119.829 -246.015 114.676 259.833 PRESSAVG: 45236000 13.7024 -3.05242 75.9321 -3.05242 -17.9345 62.2481 75.9321 62.2481 -20.63 GPRESSAVG: 45236000 11.7976 -3.41931 75.7666 -2.09175 -19.1127 62.1213 76.8623 63.0338 -20.0205 TIMING: 45236000 CPU: 36498.5, 0.00891938/step Wall: 36498.5, 0.00891938/step, 11.8033 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45236000 1865.2012 10339.2216 6856.4549 84.9184 -68066.4594 -372.5623 0.0000 0.0000 22106.7011 -27186.5245 312.4010 -49293.2256 -27016.2730 310.4104 268.5887 285.7181 310208.0539 -8.2874 -9.1118 PRESSURE: 45236500 -949.228 221.042 196.16 221.042 -334.729 469.453 196.16 469.453 -603.485 GPRESSURE: 45236500 -1013.65 155.55 142.63 140.826 -383.53 344.291 -86.1383 535.53 -433.05 PRESSAVG: 45236500 58.2805 -15.266 12.2267 -15.266 -5.89418 30.9156 12.2267 30.9156 -22.3915 GPRESSAVG: 45236500 58.1721 -15.2033 11.179 -15.2161 -4.91429 31.8384 9.89945 30.4321 -23.2024 TIMING: 45236500 CPU: 36503, 0.00896755/step Wall: 36503, 0.00896755/step, 11.8658 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45236500 1898.3694 10396.2738 6817.5672 79.0860 -67787.4101 -656.6006 0.0000 0.0000 21901.6578 -27351.0565 309.5034 -49252.7142 -27177.9126 310.2122 -629.1473 -610.0781 312063.6376 9.9983 10.0185 PRESSURE: 45237000 -403.902 159.727 237.329 159.727 -38.0772 -52.6829 237.329 -52.6829 421.032 GPRESSURE: 45237000 -405.867 174.599 125.316 204.569 7.55815 -154.042 282.502 -8.25645 434.881 PRESSAVG: 45237000 -6.24123 -52.7491 70.2498 -52.7491 -42.5175 49.2352 70.2498 49.2352 6.73023 GPRESSAVG: 45237000 -5.57008 -52.452 69.8512 -52.4093 -42.046 47.6428 70.8915 50.9172 7.38313 TIMING: 45237000 CPU: 36507.4, 0.00898761/step Wall: 36507.4, 0.00898761/step, 11.8911 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45237000 1889.4398 10309.3956 6829.6708 87.8867 -67735.3165 -677.7649 0.0000 0.0000 21771.0836 -27525.6050 307.6582 -49296.6886 -27358.8140 309.5629 -6.9824 12.1908 311174.6042 -14.0095 -13.4110 LDB: ============= START OF LOAD BALANCING ============== 36512.1 LDB: ============== END OF LOAD BALANCING =============== 36512.1 LDB: =============== DONE WITH MIGRATION ================ 36512.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36512.4 LDB: Largest compute 280 load 0.040572 is 13.5% of average load 0.301129 LDB: Average compute 0.011373 is 3.8% of average load 0.301129 LDB: TIME 36512.4 LOAD: AVG 0.301129 MAX 0.323119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36512.4 LOAD: AVG 0.301129 MAX 0.323119 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36512.4 LOAD: AVG 0.301129 MAX 0.318851 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36512.4 LDB: =============== DONE WITH MIGRATION ================ 36512.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45237500 -561.445 -362.744 -575.993 -362.744 222.924 -50.5872 -575.993 -50.5872 -453.738 GPRESSURE: 45237500 -498.35 -365.786 -641.394 -578.382 228.103 -202.186 -335.36 -146.161 -393.925 PRESSAVG: 45237500 25.5292 19.1947 31.3055 19.1947 -49.7516 1.84336 31.3055 1.84336 -35.7541 GPRESSAVG: 45237500 26.716 20.0813 31.7643 18.9333 -50.5891 2.88726 30.1044 2.31354 -36.7819 TIMING: 45237500 CPU: 36511.9, 0.00895959/step Wall: 36511.9, 0.00895959/step, 11.8528 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45237500 1889.2068 10217.7707 6826.0012 81.6567 -67927.8658 -564.1187 0.0000 0.0000 21942.5512 -27534.7980 310.0813 -49477.3492 -27354.9384 308.8984 -264.0861 -221.3909 311259.6077 -19.9922 -20.2183 PRESSURE: 45238000 672.263 168.275 -24.0905 168.275 42.6925 302.753 -24.0905 302.753 421.292 GPRESSURE: 45238000 572.369 294.527 18.1446 172.296 138.443 473.692 60.1851 243.828 512.893 PRESSAVG: 45238000 3.51328 -37.6049 -4.80096 -37.6049 -59.354 32.7722 -4.80096 32.7722 14.2625 GPRESSAVG: 45238000 3.48889 -35.1571 -6.87298 -37.1588 -61.0445 32.8386 -4.54897 31.5443 14.9616 TIMING: 45238000 CPU: 36516.4, 0.00892838/step Wall: 36516.4, 0.00892839/step, 11.8103 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45238000 1814.3898 10205.3297 6849.1910 86.4112 -68186.6287 -549.5317 0.0000 0.0000 22093.1201 -27687.7186 312.2090 -49780.8387 -27517.9747 308.4576 378.7490 407.9019 309400.8203 -13.8594 -14.1980 PRESSURE: 45238500 486.294 -295.613 213.176 -295.613 293.321 95.2422 213.176 95.2422 300.913 GPRESSURE: 45238500 500.269 -131.183 89.9407 -249.714 318.006 46.4452 319.686 36.0161 362.634 PRESSAVG: 45238500 20.0446 -41.0375 71.7876 -41.0375 -4.89437 22.6639 71.7876 22.6639 4.00105 GPRESSAVG: 45238500 20.6532 -41.1283 72.4982 -42.0627 -3.66444 21.2723 71.8883 24.6852 2.65889 TIMING: 45238500 CPU: 36520.9, 0.00901688/step Wall: 36520.9, 0.00901688/step, 11.9261 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45238500 1846.5253 10340.7629 6813.1966 82.1676 -67941.2438 -428.0340 0.0000 0.0000 21826.4185 -27460.2071 308.4401 -49286.6255 -27299.2470 309.2168 360.1759 393.6363 310919.3963 6.3837 6.5492 LDB: ============= START OF LOAD BALANCING ============== 36526.4 LDB: ============== END OF LOAD BALANCING =============== 36526.4 LDB: =============== DONE WITH MIGRATION ================ 36526.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36526.8 LDB: Largest compute 280 load 0.039527 is 13.1% of average load 0.300739 LDB: Average compute 0.011327 is 3.8% of average load 0.300739 LDB: TIME 36526.8 LOAD: AVG 0.300739 MAX 0.330845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36526.8 LOAD: AVG 0.300739 MAX 0.330845 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36526.8 LOAD: AVG 0.300739 MAX 0.31864 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36526.8 LDB: =============== DONE WITH MIGRATION ================ 36526.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45239000 -379.162 -338.198 124.656 -338.198 -174.609 -276.745 124.656 -276.745 1004.92 GPRESSURE: 45239000 -181.108 -394.322 73.1948 -235.899 -178.811 -274.312 144.112 -252.632 867.548 PRESSAVG: 45239000 95.1294 -73.8697 7.79408 -73.8697 -29.0037 -16.4711 7.79408 -16.4711 -0.020443 GPRESSAVG: 45239000 94.2133 -75.021 8.20658 -73.7336 -30.0952 -15.1265 5.47219 -14.3643 0.893264 TIMING: 45239000 CPU: 36525.4, 0.00901551/step Wall: 36525.4, 0.00901551/step, 11.923 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45239000 1834.5758 10330.5656 6778.3312 79.9026 -67774.2694 -556.8163 0.0000 0.0000 22061.4212 -27246.2893 311.7611 -49307.7105 -27074.2939 309.9756 150.3819 169.2096 311946.1333 22.0351 21.6705 PRESSURE: 45239500 -363.645 -276.505 4.57879 -276.505 73.9055 29.667 4.57879 29.667 242.804 GPRESSURE: 45239500 -233.336 -269.789 48.4065 -123.912 41.5106 -37.9416 -49.9952 -12.5917 274.594 PRESSAVG: 45239500 1.55561 -33.697 17.6914 -33.697 -9.28913 -74.9209 17.6914 -74.9209 54.858 GPRESSAVG: 45239500 1.87876 -35.5334 17.1641 -33.9777 -8.92864 -75.2546 18.069 -75.1151 53.6303 TIMING: 45239500 CPU: 36529.9, 0.00893313/step Wall: 36529.9, 0.00893313/step, 11.8128 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45239500 1845.3213 10397.0075 6835.3212 88.2205 -68025.2158 -455.4798 0.0000 0.0000 21842.5582 -27472.2669 308.6682 -49314.8251 -27306.9852 310.1917 -15.6454 27.5896 311345.1632 15.7082 15.5268 WRITING COORDINATES TO DCD FILE AT STEP 45240000 WRITING COORDINATES TO RESTART FILE AT STEP 45240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45240000 -253.256 98.2362 -253.781 98.2362 134.702 221.144 -253.781 221.144 594.777 GPRESSURE: 45240000 -188.543 -53.6668 -233.607 215.172 195.278 222.842 -515.178 182.674 503.273 PRESSAVG: 45240000 1.89268 1.77497 -56.0741 1.77497 17.5445 -57.4655 -56.0741 -57.4655 10.1126 GPRESSAVG: 45240000 3.25837 1.71592 -55.6096 3.71669 17.6698 -56.2913 -56.5961 -56.1443 10.0185 TIMING: 45240000 CPU: 36534.4, 0.0089675/step Wall: 36534.4, 0.0089675/step, 11.857 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45240000 1838.9765 10322.1770 6872.7211 81.1196 -67673.5701 -639.9625 0.0000 0.0000 21883.9013 -27314.6372 309.2525 -49198.5385 -27133.9685 310.0997 158.7412 170.0027 311672.2892 9.8499 10.3156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45240000 PRESSURE: 45240500 -376.771 -145.92 -53.7361 -145.92 10.1406 61.257 -53.7361 61.257 -61.6667 GPRESSURE: 45240500 -413.776 -7.44051 31.6915 -351.193 142.735 -122.635 91.8014 140.943 -137.988 PRESSAVG: 45240500 55.6746 -7.53154 22.1144 -7.53154 -52.5867 43.2522 22.1144 43.2522 -27.9336 GPRESSAVG: 45240500 54.424 -8.67981 22.3136 -7.57827 -52.1151 43.0326 22.6605 44.6846 -27.4309 TIMING: 45240500 CPU: 36538.8, 0.00890705/step Wall: 36538.8, 0.00890705/step, 11.7759 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45240500 1870.8745 10213.9952 6853.8151 95.5254 -67859.9468 -511.8000 0.0000 0.0000 21956.1378 -27381.3988 310.2733 -49337.5366 -27210.0503 309.0758 -142.7656 -136.3429 311015.2846 -8.2819 -8.3740 LDB: ============= START OF LOAD BALANCING ============== 36540.8 LDB: ============== END OF LOAD BALANCING =============== 36540.8 LDB: =============== DONE WITH MIGRATION ================ 36540.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36541.1 LDB: Largest compute 280 load 0.039870 is 13.3% of average load 0.300278 LDB: Average compute 0.011344 is 3.8% of average load 0.300278 LDB: TIME 36541.1 LOAD: AVG 0.300278 MAX 0.32315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36541.1 LOAD: AVG 0.300278 MAX 0.32315 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36541.1 LOAD: AVG 0.300278 MAX 0.317173 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36541.1 LDB: =============== DONE WITH MIGRATION ================ 36541.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45241000 656.443 367.742 -148.507 367.742 149.616 671.165 -148.507 671.165 -59.0773 GPRESSURE: 45241000 615.995 341.362 -194.704 179.032 55.5409 589.125 -70.9228 666.633 49.003 PRESSAVG: 45241000 -1.08703 6.32712 7.85105 6.32712 -24.6971 73.2212 7.85105 73.2212 -19.8278 GPRESSAVG: 45241000 -2.27927 5.23988 9.0579 7.41508 -27.3013 75.8928 7.35663 73.5111 -20.6181 TIMING: 45241000 CPU: 36543.3, 0.00890815/step Wall: 36543.3, 0.00890815/step, 11.7761 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45241000 1877.2879 10304.5069 6836.7420 85.4305 -67728.3473 -586.6724 0.0000 0.0000 21945.3355 -27265.7169 310.1206 -49211.0524 -27090.6250 309.1733 248.9940 240.1798 311214.2596 -15.2040 -16.7329 PRESSURE: 45241500 182.78 -188.384 -23.3723 -188.384 6.95657 201.431 -23.3723 201.431 343.152 GPRESSURE: 45241500 101.947 -293.861 136.346 -184.003 217.183 262.589 -25.6019 154.561 219.726 PRESSAVG: 45241500 9.9647 25.7 -6.85428 25.7 9.27308 61.5993 -6.85428 61.5993 8.64304 GPRESSAVG: 45241500 12.6179 24.8067 -6.88624 26.4002 10.9179 58.3252 -9.92347 62.1624 9.32045 TIMING: 45241500 CPU: 36547.7, 0.00888736/step Wall: 36547.7, 0.00888736/step, 11.7474 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45241500 1886.0700 10266.7903 6809.5154 78.6492 -67900.1979 -577.3702 0.0000 0.0000 21911.8031 -27524.7401 309.6468 -49436.5431 -27345.5746 309.7424 177.6293 179.6187 311203.6695 9.2936 10.9521 PRESSURE: 45242000 -440.74 -45.2654 145.159 -45.2654 170.768 129.505 145.159 129.505 586.881 GPRESSURE: 45242000 -432.705 130.901 126.343 37.7031 286.456 199.765 313.027 189.376 484.216 PRESSAVG: 45242000 -44.8197 83.5941 -44.9092 83.5941 15.6569 9.68058 -44.9092 9.68058 -8.18573 GPRESSAVG: 45242000 -44.9778 85.1153 -45.2527 82.3066 16.2099 13.092 -45.0952 7.72749 -6.53452 TIMING: 45242000 CPU: 36552.2, 0.00892605/step Wall: 36552.2, 0.00892605/step, 11.7973 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45242000 1864.6415 10322.8915 6837.3661 79.0007 -68025.3899 -368.4669 0.0000 0.0000 21866.9166 -27423.0405 309.0124 -49289.9571 -27259.3646 309.4094 105.6360 112.6555 311376.5837 -12.4495 -11.7675 LDB: ============= START OF LOAD BALANCING ============== 36555 LDB: ============== END OF LOAD BALANCING =============== 36555 LDB: =============== DONE WITH MIGRATION ================ 36555 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36555.4 LDB: Largest compute 280 load 0.038963 is 13.0% of average load 0.300760 LDB: Average compute 0.011355 is 3.8% of average load 0.300760 LDB: TIME 36555.4 LOAD: AVG 0.30076 MAX 0.327253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36555.4 LOAD: AVG 0.30076 MAX 0.327253 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36555.4 LOAD: AVG 0.30076 MAX 0.318203 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36555.4 LDB: =============== DONE WITH MIGRATION ================ 36555.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45242500 562.919 -210.388 13.8967 -210.388 76.4149 -98.0941 13.8967 -98.0941 -167.623 GPRESSURE: 45242500 490.242 -258.691 -70.4045 -261.867 -6.68463 -13.4695 -22.6212 22.0058 -27.4371 PRESSAVG: 45242500 -59.9397 -57.2527 52.0667 -57.2527 62.1822 -3.97377 52.0667 -3.97377 27.0601 GPRESSAVG: 45242500 -60.2508 -61.4618 51.7001 -57.8812 59.1012 -4.99614 53.7542 -2.30349 27.0501 TIMING: 45242500 CPU: 36556.6, 0.00894249/step Wall: 36556.6, 0.00894249/step, 11.8178 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45242500 1823.6331 10345.1766 6848.0425 85.7855 -67799.0301 -489.7610 0.0000 0.0000 21676.0451 -27510.1084 306.3151 -49186.1535 -27345.4256 308.1417 157.2372 152.0400 310578.3706 9.7676 8.6335 PRESSURE: 45243000 -440.469 -61.0803 -274.483 -61.0803 607.162 -44.4574 -274.483 -44.4574 -163.71 GPRESSURE: 45243000 -403.301 -14.6317 -538.089 44.4339 482.568 -2.92669 -252.125 6.01371 37.2186 PRESSAVG: 45243000 -0.935178 -15.9232 28.632 -15.9232 -37.6877 3.3203 28.632 3.3203 16.5271 GPRESSAVG: 45243000 -1.24304 -14.3023 28.6755 -17.4614 -40.2755 2.24044 29.1453 1.72719 17.3303 TIMING: 45243000 CPU: 36561.1, 0.00884512/step Wall: 36561.1, 0.00884512/step, 11.6878 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45243000 1865.6734 10463.3370 6834.1903 74.6889 -67832.9283 -488.3384 0.0000 0.0000 21756.1803 -27327.1968 307.4476 -49083.3771 -27163.6168 308.9709 0.9941 38.8287 312172.1183 -7.3653 -8.0627 PRESSURE: 45243500 -172.191 119.473 -252.268 119.473 85.2883 -583.084 -252.268 -583.084 465.75 GPRESSURE: 45243500 -41.658 85.8703 -270.125 -15.3632 101.761 -416.647 -360.635 -505.879 398.429 PRESSAVG: 45243500 -67.0852 41.4277 -68.6524 41.4277 17.276 -24.5175 -68.6524 -24.5175 9.06884 GPRESSAVG: 45243500 -68.8332 40.9188 -67.4192 40.4296 17.2853 -23.033 -68.2019 -24.1388 9.69767 TIMING: 45243500 CPU: 36565.5, 0.00887386/step Wall: 36565.5, 0.00887386/step, 11.7246 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45243500 1904.5520 10390.3575 6812.6503 85.0364 -67398.2137 -688.1961 0.0000 0.0000 21931.9978 -26961.8158 309.9321 -48893.8136 -26788.5752 310.1193 126.2825 152.8441 311615.2572 -13.5801 -13.9501 LDB: ============= START OF LOAD BALANCING ============== 36569.2 LDB: ============== END OF LOAD BALANCING =============== 36569.2 LDB: =============== DONE WITH MIGRATION ================ 36569.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36569.6 LDB: Largest compute 280 load 0.039466 is 13.1% of average load 0.301275 LDB: Average compute 0.011334 is 3.8% of average load 0.301275 LDB: TIME 36569.6 LOAD: AVG 0.301275 MAX 0.322317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36569.6 LOAD: AVG 0.301275 MAX 0.322317 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36569.6 LOAD: AVG 0.301275 MAX 0.319129 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36569.6 LDB: =============== DONE WITH MIGRATION ================ 36569.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45244000 79.9543 101.817 -384.235 101.817 215.793 -59.3834 -384.235 -59.3834 -83.5797 GPRESSURE: 45244000 177.959 67.4078 -313.962 214.69 293.814 -111.314 -474.921 -64.2557 -181.534 PRESSAVG: 45244000 -42.5844 24.0282 40.1628 24.0282 25.5585 -10.1784 40.1628 -10.1784 11.2513 GPRESSAVG: 45244000 -42.5057 24.5851 38.1553 25.1808 27.0031 -10.2792 41.5969 -9.39905 9.31131 TIMING: 45244000 CPU: 36569.9, 0.00884987/step Wall: 36569.9, 0.00884987/step, 11.6917 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45244000 1912.4420 10538.4313 6872.7558 84.5430 -67577.7388 -572.9576 0.0000 0.0000 21889.2036 -26853.3208 309.3274 -48742.5244 -26687.8648 312.4488 70.7225 96.7463 312360.4657 -1.9249 -2.0637 PRESSURE: 45244500 -366.739 198.278 347.265 198.278 606.681 -63.2429 347.265 -63.2429 -429.913 GPRESSURE: 45244500 -285.856 257.794 309.297 169.179 599.996 -90.8043 251.682 130.168 -404.335 PRESSAVG: 45244500 -18.6444 28.7285 -30.5571 28.7285 0.997805 -36.8954 -30.5571 -36.8954 14.9535 GPRESSAVG: 45244500 -20.1771 29.1954 -27.6482 29.2687 2.17387 -37.1217 -32.6834 -36.102 16.7987 TIMING: 45244500 CPU: 36574.4, 0.00886082/step Wall: 36574.4, 0.00886082/step, 11.7049 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45244500 1872.0175 10347.0625 6859.5517 86.7711 -67431.6273 -738.8146 0.0000 0.0000 22002.5007 -27002.5384 310.9284 -49005.0391 -26832.5424 311.9752 -63.3237 -30.0651 311639.0277 -0.8977 -0.4015 WRITING COORDINATES TO DCD FILE AT STEP 45245000 WRITING COORDINATES TO RESTART FILE AT STEP 45245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45245000 -217.904 215.19 -268.977 215.19 -407.04 -122.353 -268.977 -122.353 123.244 GPRESSURE: 45245000 -252.231 308.885 -241.132 170.749 -480.548 -198.654 -187.314 -77.045 260.504 PRESSAVG: 45245000 -14.185 30.0599 21.6817 30.0599 18.8457 -26.1273 21.6817 -26.1273 18.3235 GPRESSAVG: 45245000 -13.0504 29.8901 18.0071 28.7 19.323 -24.702 21.8852 -23.0778 16.2362 TIMING: 45245000 CPU: 36578.8, 0.00887771/step Wall: 36578.8, 0.00887771/step, 11.726 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45245000 1860.0523 10439.5219 6839.7712 83.3785 -67565.8144 -715.5866 0.0000 0.0000 21856.0149 -27202.6623 308.8584 -49058.6772 -27030.0003 310.7166 -167.2333 -157.4249 311451.0935 7.6614 7.5029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45245000 LDB: ============= START OF LOAD BALANCING ============== 36583.4 LDB: ============== END OF LOAD BALANCING =============== 36583.4 LDB: =============== DONE WITH MIGRATION ================ 36583.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36583.7 LDB: Largest compute 280 load 0.040693 is 13.5% of average load 0.301290 LDB: Average compute 0.011368 is 3.8% of average load 0.301290 LDB: TIME 36583.7 LOAD: AVG 0.30129 MAX 0.324368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36583.8 LOAD: AVG 0.30129 MAX 0.324368 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36583.8 LOAD: AVG 0.30129 MAX 0.31875 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36583.8 LDB: =============== DONE WITH MIGRATION ================ 36583.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45245500 -275.049 -129.547 -86.271 -129.547 484.066 -181.067 -86.271 -181.067 -415.66 GPRESSURE: 45245500 -288.262 43.6726 -81.1404 -43.8623 591.516 -158.189 -258.803 -12.4509 -430.509 PRESSAVG: 45245500 -29.8067 -31.8971 -12.3699 -31.8971 -25.3164 28.5003 -12.3699 28.5003 -26.8991 GPRESSAVG: 45245500 -28.7629 -31.7704 -12.9926 -30.2928 -27.1707 28.3095 -13.3967 26.51 -26.497 TIMING: 45245500 CPU: 36583.2, 0.00888599/step Wall: 36583.2, 0.00888599/step, 11.7357 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45245500 1900.5331 10249.7139 6832.8919 73.5132 -67635.4529 -539.1030 0.0000 0.0000 22077.8451 -27040.0588 311.9932 -49117.9039 -26871.3312 310.1654 -68.8812 -42.4183 310567.3368 -27.3407 -27.4769 PRESSURE: 45246000 62.054 256.068 -18.3597 256.068 -74.1622 -244.225 -18.3597 -244.225 514.661 GPRESSURE: 45246000 35.6854 349.151 8.9829 -112.799 105.589 -77.5774 36.2169 -180.471 404.858 PRESSAVG: 45246000 5.70616 -25.4262 -15.565 -25.4262 -51.3705 -6.30447 -15.565 -6.30447 -25.9224 GPRESSAVG: 45246000 4.6977 -25.2816 -17.6667 -27.2414 -51.0569 -5.11819 -13.2488 -7.2496 -25.1979 TIMING: 45246000 CPU: 36587.7, 0.00884759/step Wall: 36587.7, 0.00884759/step, 11.6837 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45246000 1864.0661 10372.3419 6830.9494 90.3700 -67572.9205 -689.2371 0.0000 0.0000 22033.4481 -27070.9821 311.3658 -49104.4302 -26894.8953 310.9335 167.5176 182.0440 310560.0516 -23.8622 -23.8523 PRESSURE: 45246500 -308.012 -20.6148 -95.7124 -20.6148 44.3944 -189.417 -95.7124 -189.417 -356.997 GPRESSURE: 45246500 -193.423 -198.578 -3.66602 1.12921 86.5903 -58.2985 -73.4957 -219.269 -596.686 PRESSAVG: 45246500 -5.13707 -34.4225 19.7769 -34.4225 -29.6281 28.3537 19.7769 28.3537 11.9659 GPRESSAVG: 45246500 -5.64898 -36.6328 20.6194 -34.6855 -27.8915 29.7647 21.4165 28.8981 11.2964 TIMING: 45246500 CPU: 36592.1, 0.00895413/step Wall: 36592.1, 0.00895413/step, 11.8232 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45246500 1902.5851 10325.1870 6811.5713 88.1979 -67388.9725 -591.0388 0.0000 0.0000 21899.3914 -26953.0786 309.4714 -48852.4700 -26773.1341 311.5448 -206.8718 -234.5062 312489.1491 -7.5997 -7.4147 LDB: ============= START OF LOAD BALANCING ============== 36597.7 LDB: ============== END OF LOAD BALANCING =============== 36597.7 LDB: =============== DONE WITH MIGRATION ================ 36597.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36598 LDB: Largest compute 280 load 0.041521 is 13.8% of average load 0.299820 LDB: Average compute 0.011326 is 3.8% of average load 0.299820 LDB: TIME 36598 LOAD: AVG 0.29982 MAX 0.322534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36598 LOAD: AVG 0.29982 MAX 0.322534 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36598 LOAD: AVG 0.29982 MAX 0.317434 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36598 LDB: =============== DONE WITH MIGRATION ================ 36598 Info: useSync: 1 useProxySync: 0 PRESSURE: 45247000 -105.745 -125.604 84.0656 -125.604 312.496 275.875 84.0656 275.875 93.3242 GPRESSURE: 45247000 -76.0045 5.81347 127.901 -140.3 321.51 225.734 56.9902 108.28 80.904 PRESSAVG: 45247000 24.838 68.032 27.8073 68.032 21.5391 66.3426 27.8073 66.3426 3.63568 GPRESSAVG: 45247000 22.6232 67.9305 31.1589 65.8883 20.9945 66.8686 26.2442 65.0487 4.65279 TIMING: 45247000 CPU: 36596.6, 0.00895189/step Wall: 36596.6, 0.00895189/step, 11.819 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45247000 1896.2797 10225.4504 6859.1412 81.2091 -67541.9690 -570.8116 0.0000 0.0000 21896.0196 -27154.6806 309.4237 -49050.7002 -26990.4629 310.8738 100.0250 108.8033 311640.7673 16.6709 16.0902 PRESSURE: 45247500 -44.6338 -113.892 149.11 -113.892 -117.72 -118.341 149.11 -118.341 -197.775 GPRESSURE: 45247500 -75.33 -85.3693 59.8913 -117.737 106.175 -164.605 83.2825 -224.715 -303.964 PRESSAVG: 45247500 18.5866 -9.29013 -2.95767 -9.29013 8.63008 7.34916 -2.95767 7.34916 22.4079 GPRESSAVG: 45247500 19.0868 -8.66643 -2.27574 -8.18571 9.52328 7.77068 -1.51983 7.45747 20.9984 TIMING: 45247500 CPU: 36601.1, 0.00894528/step Wall: 36601.1, 0.00894529/step, 11.809 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45247500 1920.6640 10316.6640 6886.6498 86.9436 -67732.9898 -630.0722 0.0000 0.0000 22025.0686 -27127.0719 311.2474 -49152.1405 -26951.9834 310.5124 -120.0430 -91.0395 311026.0666 16.5415 16.5362 PRESSURE: 45248000 4.14793 -409.391 179.204 -409.391 265.405 -187.314 179.204 -187.314 -51.9596 GPRESSURE: 45248000 186.466 -227.171 264.928 -285.128 66.2899 -163.13 129.202 -111.327 34.8459 PRESSAVG: 45248000 -0.5155 4.25811 84.6102 4.25811 -18.2544 31.9999 84.6102 31.9999 25.7082 GPRESSAVG: 45248000 -1.03301 3.65323 85.0733 5.31994 -17.9128 32.302 82.8057 32.4511 26.2835 TIMING: 45248000 CPU: 36605.5, 0.00887952/step Wall: 36605.5, 0.00887952/step, 11.721 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45248000 1903.8308 10401.2883 6824.5582 91.6152 -67826.2978 -492.1693 0.0000 0.0000 22120.4645 -26976.7101 312.5955 -49097.1746 -26795.2553 311.6243 72.5310 95.8672 312030.5718 2.3128 2.4459 PRESSURE: 45248500 361.162 18.1485 381.202 18.1485 169.045 -151.075 381.202 -151.075 -98.9759 GPRESSURE: 45248500 431.493 -413.178 276.077 14.0485 16.3796 50.9595 120.192 -251.098 53.5279 PRESSAVG: 45248500 -58.3429 -13.8403 80.9132 -13.8403 76.3791 -12.6474 80.9132 -12.6474 27.4352 GPRESSAVG: 45248500 -57.0666 -15.1034 77.2895 -14.5411 77.1247 -12.2907 79.7553 -11.5024 27.1717 TIMING: 45248500 CPU: 36610, 0.00889663/step Wall: 36610, 0.00889663/step, 11.7423 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45248500 1852.9339 10363.7402 6852.9321 88.8798 -68270.0611 -279.8959 0.0000 0.0000 22061.3797 -27330.0914 311.7605 -49391.4711 -27156.4632 310.8650 143.7436 167.1336 311332.2206 15.1571 15.7433 LDB: ============= START OF LOAD BALANCING ============== 36611.9 LDB: ============== END OF LOAD BALANCING =============== 36611.9 LDB: =============== DONE WITH MIGRATION ================ 36611.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36612.3 LDB: Largest compute 120 load 0.039111 is 13.0% of average load 0.300432 LDB: Average compute 0.011299 is 3.8% of average load 0.300432 LDB: TIME 36612.3 LOAD: AVG 0.300432 MAX 0.323845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36612.3 LOAD: AVG 0.300432 MAX 0.323845 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36612.3 LOAD: AVG 0.300432 MAX 0.317802 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36612.3 LDB: =============== DONE WITH MIGRATION ================ 36612.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45249000 509.937 364.63 -261.986 364.63 522.345 -33.9989 -261.986 -33.9989 362.91 GPRESSURE: 45249000 543.994 215.405 -330.91 320.651 594.459 -3.38106 -285.647 -12.7905 268.457 PRESSAVG: 45249000 -96.503 -35.0449 20.8357 -35.0449 37.7863 3.71243 20.8357 3.71243 30.769 GPRESSAVG: 45249000 -93.5805 -38.1851 19.3583 -33.9899 36.3641 4.55248 19.4487 2.6186 31.413 TIMING: 45249000 CPU: 36614.4, 0.00893115/step Wall: 36614.4, 0.00893115/step, 11.7866 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45249000 1881.2779 10471.7224 6809.1451 79.4036 -68093.1813 -231.2980 0.0000 0.0000 21859.1628 -27223.7676 308.9029 -49082.9304 -27052.6046 310.2367 465.0640 468.9702 311015.0422 -9.3159 -8.6011 PRESSURE: 45249500 77.1318 -488.073 163.495 -488.073 279.019 75.0419 163.495 75.0419 503.604 GPRESSURE: 45249500 42.8635 -539.859 158.057 -381.746 296.257 268.722 134.079 -67.6428 496.493 PRESSAVG: 45249500 -24.0483 39.689 24.3355 39.689 42.0801 -19.3263 24.3355 -19.3263 15.7129 GPRESSAVG: 45249500 -24.7101 39.3008 28.1382 38.3904 41.6691 -19.0691 24.1295 -17.9123 16.5738 TIMING: 45249500 CPU: 36618.9, 0.00892188/step Wall: 36618.9, 0.00892188/step, 11.7732 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45249500 1840.6754 10494.9595 6842.0218 87.3627 -67505.3533 -714.2762 0.0000 0.0000 21962.8226 -26991.7875 310.3677 -48954.6101 -26820.7977 310.6307 286.5849 278.5380 311631.2732 11.2482 11.1776 WRITING COORDINATES TO DCD FILE AT STEP 45250000 WRITING COORDINATES TO RESTART FILE AT STEP 45250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45250000 137.967 316.487 -90.2207 316.487 -190.89 -168.286 -90.2207 -168.286 296.432 GPRESSURE: 45250000 86.622 506.744 -74.6136 172.967 -43.1734 -266.941 -102.622 -84.3747 272.749 PRESSAVG: 45250000 -31.0695 15.6215 4.16751 15.6215 2.14063 -39.9913 4.16751 -39.9913 2.46291 GPRESSAVG: 45250000 -32.1945 15.9532 3.31978 14.5672 2.46388 -44.1215 2.74811 -39.3059 1.52869 TIMING: 45250000 CPU: 36623.4, 0.00893415/step Wall: 36623.4, 0.00893415/step, 11.7881 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45250000 1839.7887 10366.4621 6793.7009 88.9806 -67444.3277 -677.6623 0.0000 0.0000 22037.7600 -26995.2978 311.4267 -49033.0577 -26812.4294 311.3726 81.1697 105.3993 311955.8582 -8.8220 -9.4006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45250000 LDB: ============= START OF LOAD BALANCING ============== 36626.2 LDB: ============== END OF LOAD BALANCING =============== 36626.2 LDB: =============== DONE WITH MIGRATION ================ 36626.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36626.6 LDB: Largest compute 280 load 0.039412 is 13.1% of average load 0.300750 LDB: Average compute 0.011371 is 3.8% of average load 0.300750 LDB: TIME 36626.6 LOAD: AVG 0.30075 MAX 0.325916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36626.6 LOAD: AVG 0.30075 MAX 0.325916 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36626.6 LOAD: AVG 0.30075 MAX 0.318575 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36626.6 LDB: =============== DONE WITH MIGRATION ================ 36626.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45250500 -89.005 -300.362 30.3183 -300.362 142.967 -82.2667 30.3183 -82.2667 -547.584 GPRESSURE: 45250500 -26.5884 -314.48 11.5383 -101.215 39.5588 -6.59263 143.344 -271.347 -442.346 PRESSAVG: 45250500 41.4428 -9.74932 43.114 -9.74932 -59.2875 -26.9132 43.114 -26.9132 19.4072 GPRESSAVG: 45250500 41.5919 -10.4616 41.1748 -9.11171 -59.4278 -24.883 42.8601 -29.3635 20.9597 TIMING: 45250500 CPU: 36627.8, 0.00893412/step Wall: 36627.8, 0.00893412/step, 11.7868 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45250500 1849.7740 10289.5929 6888.1521 79.0432 -67617.2614 -603.5981 0.0000 0.0000 21836.9907 -27277.3065 308.5895 -49114.2972 -27112.7683 309.8835 -164.5406 -143.1253 310705.6119 0.5208 1.0413 PRESSURE: 45251000 155.615 8.38457 226.583 8.38457 -202.458 -57.1415 226.583 -57.1415 528.602 GPRESSURE: 45251000 187.86 -58.7923 235.772 -163.632 -140.484 -1.94834 317.065 -258.082 510.24 PRESSAVG: 45251000 -23.6087 -56.0216 37.7737 -56.0216 42.9058 -23.9579 37.7737 -23.9579 -7.59887 GPRESSAVG: 45251000 -24.6184 -55.9186 38.8904 -55.1717 44.3524 -25.2125 38.8818 -22.5624 -6.26709 TIMING: 45251000 CPU: 36632.3, 0.00895497/step Wall: 36632.3, 0.00895498/step, 11.8131 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45251000 1821.8439 10329.8731 6849.6242 93.1694 -68006.7214 -466.6586 0.0000 0.0000 21745.5094 -27633.3599 307.2968 -49378.8693 -27465.5137 309.3962 160.5865 185.8719 310294.5294 3.8994 4.4890 PRESSURE: 45251500 473.1 167.714 179.565 167.714 357.976 -297.309 179.565 -297.309 360.224 GPRESSURE: 45251500 647.504 241.761 333.931 43.6861 288.1 -337.565 71.6676 -35.3453 320.289 PRESSAVG: 45251500 -1.01126 -28.295 26.7843 -28.295 35.2317 -53.4814 26.7843 -53.4814 17.965 GPRESSAVG: 45251500 -0.638105 -28.3166 27.1892 -27.2314 35.9298 -54.0261 26.7118 -53.9735 18.8201 TIMING: 45251500 CPU: 36636.8, 0.00900535/step Wall: 36636.8, 0.00900535/step, 11.8783 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45251500 1811.9089 10194.8692 6890.1501 84.5737 -67829.7074 -531.7291 0.0000 0.0000 21855.7490 -27524.1855 308.8546 -49379.9345 -27354.9668 307.4099 397.1003 418.6308 310378.5551 17.3951 18.0373 LDB: ============= START OF LOAD BALANCING ============== 36640.6 LDB: ============== END OF LOAD BALANCING =============== 36640.6 LDB: =============== DONE WITH MIGRATION ================ 36640.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36640.9 LDB: Largest compute 280 load 0.038815 is 12.9% of average load 0.301191 LDB: Average compute 0.011396 is 3.8% of average load 0.301191 LDB: TIME 36640.9 LOAD: AVG 0.301191 MAX 0.324142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36640.9 LOAD: AVG 0.301191 MAX 0.324142 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36640.9 LOAD: AVG 0.301191 MAX 0.318956 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36640.9 LDB: =============== DONE WITH MIGRATION ================ 36640.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45252000 -247.618 -160.66 -139.134 -160.66 -130.092 -64.6573 -139.134 -64.6573 117.549 GPRESSURE: 45252000 -120.355 79.4639 -156.998 60.9942 -136.519 64.576 144.51 -339.934 4.85743 PRESSAVG: 45252000 20.6103 56.6926 31.902 56.6926 -30.3739 -76.8337 31.902 -76.8337 22.8769 GPRESSAVG: 45252000 18.9332 56.6227 31.7131 56.8915 -29.3964 -75.5009 32.8708 -76.3445 20.9748 TIMING: 45252000 CPU: 36641.3, 0.00905004/step Wall: 36641.3, 0.00905004/step, 11.936 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45252000 1850.5024 10342.3991 6864.0629 84.5785 -67894.0949 -704.8850 0.0000 0.0000 21749.3857 -27708.0514 307.3516 -49457.4371 -27541.4424 308.3500 -86.7204 -84.0055 311332.7379 4.3711 3.5039 PRESSURE: 45252500 -249.263 374.453 75.3511 374.453 163.691 -362.514 75.3511 -362.514 150.551 GPRESSURE: 45252500 -193.713 365.791 -144.697 446.439 45.6848 -417.58 47.8296 -261.905 270.469 PRESSAVG: 45252500 -17.1611 -13.103 7.87891 -13.103 5.66339 -19.6868 7.87891 -19.6868 -15.7104 GPRESSAVG: 45252500 -18.6284 -11.2453 7.98723 -13.4088 6.73244 -17.7349 7.23453 -20.0835 -14.1425 TIMING: 45252500 CPU: 36645.9, 0.00903148/step Wall: 36645.9, 0.00903147/step, 11.9103 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45252500 1886.1784 10272.6716 6857.8905 78.2850 -67539.6425 -793.7197 0.0000 0.0000 21890.4601 -27347.8764 309.3451 -49238.3366 -27172.0927 308.4345 21.6594 40.8138 310524.2612 -9.0694 -8.6795 PRESSURE: 45253000 68.3154 -532.603 174.561 -532.603 -26.8539 229.679 174.561 229.679 549.152 GPRESSURE: 45253000 109.134 -178.681 145.934 -298.343 -6.25075 135.565 359.832 10.0576 534.732 PRESSAVG: 45253000 -58.274 -8.08614 16.7842 -8.08614 42.239 -9.04339 16.7842 -9.04339 -15.7766 GPRESSAVG: 45253000 -57.5265 -8.35531 18.4033 -8.45146 42.3435 -8.46228 18.4191 -11.1611 -15.1935 TIMING: 45253000 CPU: 36650.4, 0.00901545/step Wall: 36650.4, 0.00901545/step, 11.8879 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45253000 1924.3659 10332.9203 6826.0843 76.4704 -67900.0850 -517.3718 0.0000 0.0000 22042.6734 -27214.9426 311.4961 -49257.6160 -27036.2822 310.2465 196.8712 212.5384 310570.6190 -10.6038 -10.1255 LDB: ============= START OF LOAD BALANCING ============== 36655 LDB: ============== END OF LOAD BALANCING =============== 36655 LDB: =============== DONE WITH MIGRATION ================ 36655 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36655.4 LDB: Largest compute 110 load 0.039524 is 13.1% of average load 0.301692 LDB: Average compute 0.011387 is 3.8% of average load 0.301692 LDB: TIME 36655.4 LOAD: AVG 0.301692 MAX 0.329297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36655.4 LOAD: AVG 0.301692 MAX 0.329297 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36655.4 LOAD: AVG 0.301692 MAX 0.319637 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36655.4 LDB: =============== DONE WITH MIGRATION ================ 36655.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45253500 608.052 -46.3617 8.75463 -46.3617 327.937 -387.487 8.75463 -387.487 577.344 GPRESSURE: 45253500 628.487 -147.663 -81.9599 -52.6238 240.769 -296.343 -15.719 -353.274 680.85 PRESSAVG: 45253500 46.2191 -21.9979 20.6519 -21.9979 -38.0319 12.6433 20.6519 12.6433 27.0995 GPRESSAVG: 45253500 45.4366 -22.4466 20.6528 -20.5472 -38.8176 12.1272 19.2999 13.2373 25.8915 TIMING: 45253500 CPU: 36654.9, 0.00905778/step Wall: 36654.9, 0.00905778/step, 11.9424 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45253500 1859.5683 10441.8371 6813.4185 79.6447 -67844.7431 -458.1496 0.0000 0.0000 22100.2996 -27008.1244 312.3105 -49108.4240 -26833.8962 310.9568 504.4443 516.7020 311887.4015 11.7622 10.8368 PRESSURE: 45254000 85.7197 152.257 -1.54106 152.257 328.68 336.609 -1.54106 336.609 60.3674 GPRESSURE: 45254000 186.785 45.5936 -94.5125 -3.11562 196.375 260.171 -29.8381 72.6225 147.92 PRESSAVG: 45254000 -17.1435 -12.6348 -14.9205 -12.6348 28.984 -4.6291 -14.9205 -4.6291 -25.0597 GPRESSAVG: 45254000 -17.3792 -11.1268 -16.7492 -15.3518 31.4182 -1.75225 -14.9941 -5.88564 -25.5385 TIMING: 45254000 CPU: 36659.4, 0.00897764/step Wall: 36659.4, 0.00897764/step, 11.8355 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45254000 1873.1032 10405.8948 6877.0224 87.0396 -67605.0004 -525.5901 0.0000 0.0000 21709.7209 -27177.8096 306.7910 -48887.5304 -27008.9041 309.7102 158.2558 177.0267 312090.1447 -4.4064 -3.8332 PRESSURE: 45254500 -439.083 -352.243 -34.7419 -352.243 -370.676 221.988 -34.7419 221.988 -774.605 GPRESSURE: 45254500 -344.412 -181.737 -133.71 -299.439 -597.271 228.474 -40.0254 42.1809 -613.958 PRESSAVG: 45254500 12.067 -27.8178 20.522 -27.8178 15.0178 -46.975 20.522 -46.975 -14.1297 GPRESSAVG: 45254500 11.6273 -28.3757 20.2426 -26.4463 14.3654 -48.0664 18.2517 -45.9476 -15.0427 TIMING: 45254500 CPU: 36663.9, 0.00896023/step Wall: 36663.9, 0.00896023/step, 11.8113 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45254500 1921.4391 10413.4959 6884.3883 80.1178 -67574.0155 -789.2109 0.0000 0.0000 21820.1961 -27243.5891 308.3522 -49063.7852 -27069.5206 310.5063 -528.1215 -518.5467 311383.3432 4.3184 3.6500 LDB: ============= START OF LOAD BALANCING ============== 36669.4 LDB: ============== END OF LOAD BALANCING =============== 36669.4 LDB: =============== DONE WITH MIGRATION ================ 36669.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36669.8 LDB: Largest compute 280 load 0.037452 is 12.5% of average load 0.300509 LDB: Average compute 0.011376 is 3.8% of average load 0.300509 LDB: TIME 36669.8 LOAD: AVG 0.300509 MAX 0.326515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36669.8 LOAD: AVG 0.300509 MAX 0.326515 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36669.8 LOAD: AVG 0.300509 MAX 0.318349 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36669.8 LDB: =============== DONE WITH MIGRATION ================ 36669.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45255000 WRITING COORDINATES TO RESTART FILE AT STEP 45255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45255000 -430.16 220.061 -405.913 220.061 -90.6512 98.0353 -405.913 98.0353 245.186 GPRESSURE: 45255000 -374.134 288.455 -529.945 270.573 -145.7 -91.4177 -274.124 96.6392 300.872 PRESSAVG: 45255000 -66.5343 7.94432 59.3432 7.94432 18.9977 -41.6984 59.3432 -41.6984 -27.8172 GPRESSAVG: 45255000 -67.7756 9.09217 58.2448 10.0836 16.9918 -44.086 60.7688 -43.6602 -27.2998 TIMING: 45255000 CPU: 36668.4, 0.00909955/step Wall: 36668.4, 0.00909955/step, 11.9937 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45255000 1853.4509 10304.3264 6839.6728 82.1541 -67667.1346 -718.4600 0.0000 0.0000 21835.1788 -27470.8115 308.5639 -49305.9903 -27294.1866 309.4936 -91.8751 -72.9874 311214.5659 -25.1179 -26.0279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45255000 PRESSURE: 45255500 280.95 15.9748 -447.883 15.9748 217.462 -129.618 -447.883 -129.618 -240.28 GPRESSURE: 45255500 240.539 13.0417 -385.701 162.762 93.2792 -238.523 -373.475 -28.7943 -121.332 PRESSAVG: 45255500 17.7191 28.1098 -15.7037 28.1098 -40.8515 -37.4841 -15.7037 -37.4841 18.0115 GPRESSAVG: 45255500 18.2201 29.0893 -16.555 27.6165 -38.929 -36.6277 -14.4536 -36.7107 17.4177 TIMING: 45255500 CPU: 36672.9, 0.00903921/step Wall: 36672.9, 0.00903921/step, 11.9129 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45255500 1772.4591 10387.0874 6849.8699 79.7432 -67464.0050 -696.4549 0.0000 0.0000 21880.5469 -27190.7534 309.2051 -49071.3003 -27013.1758 310.4788 86.0441 70.8287 312013.1673 -1.7069 -1.0970 PRESSURE: 45256000 26.171 -254.329 -148.659 -254.329 240.481 -425.953 -148.659 -425.953 342.733 GPRESSURE: 45256000 128.51 -285.926 -125.688 -121.182 237.772 -417.693 -142.647 -9.62294 287.128 PRESSAVG: 45256000 14.5646 -16.011 27.7581 -16.011 -48.4419 -66.9796 27.7581 -66.9796 13.3922 GPRESSAVG: 45256000 13.6112 -13.8876 28.5819 -19.053 -48.1015 -65.2845 27.1334 -67.3103 13.4639 TIMING: 45256000 CPU: 36677.4, 0.00902887/step Wall: 36677.4, 0.00902887/step, 11.898 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45256000 1883.5450 10491.0839 6825.7265 76.9039 -67637.4387 -552.5242 0.0000 0.0000 21787.9683 -27124.7353 307.8968 -48912.7036 -26958.4663 310.3467 203.1283 217.8034 310893.4235 -6.8284 -7.0088 PRESSURE: 45256500 -53.2402 -320.595 64.2523 -320.595 195.47 -244.515 64.2523 -244.515 761.278 GPRESSURE: 45256500 26.7223 -425.945 136.394 -435.498 336.042 -281.164 -5.46129 -399.342 669.794 PRESSAVG: 45256500 14.0285 -15.709 -93.9711 -15.709 12.361 -56.8816 -93.9711 -56.8816 1.1155 GPRESSAVG: 45256500 14.8847 -15.5628 -93.9164 -16.155 12.1134 -57.672 -92.9864 -59.1776 1.10321 TIMING: 45256500 CPU: 36682, 0.00906567/step Wall: 36682, 0.00906567/step, 11.9453 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45256500 1863.0794 10300.8725 6857.2036 75.4905 -67654.6107 -625.5188 0.0000 0.0000 21843.5672 -27339.9163 308.6825 -49183.4835 -27169.3011 310.4283 301.1693 344.1860 310420.8114 9.1683 9.3671 LDB: ============= START OF LOAD BALANCING ============== 36683.9 LDB: ============== END OF LOAD BALANCING =============== 36683.9 LDB: =============== DONE WITH MIGRATION ================ 36683.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36684.3 LDB: Largest compute 120 load 0.039380 is 13.1% of average load 0.300862 LDB: Average compute 0.011366 is 3.8% of average load 0.300862 LDB: TIME 36684.3 LOAD: AVG 0.300862 MAX 0.325711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36684.3 LOAD: AVG 0.300862 MAX 0.325711 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36684.3 LOAD: AVG 0.300862 MAX 0.318543 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36684.3 LDB: =============== DONE WITH MIGRATION ================ 36684.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45257000 145.607 -284.958 47.3633 -284.958 -224.415 -214.64 47.3633 -214.64 -703.575 GPRESSURE: 45257000 182.719 -101.823 80.9575 -237.582 -179.214 -71.546 -20.543 -180.791 -697.84 PRESSAVG: 45257000 -0.290486 -8.91322 -19.3167 -8.91322 -49.1705 4.23548 -19.3167 4.23548 6.86703 GPRESSAVG: 45257000 1.67462 -8.78112 -17.3418 -8.79415 -50.2212 4.10864 -20.7157 4.53645 7.19665 TIMING: 45257000 CPU: 36686.5, 0.00901534/step Wall: 36686.5, 0.00901534/step, 11.8777 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45257000 1869.5117 10243.1919 6881.5881 92.5480 -67920.6543 -623.7057 0.0000 0.0000 21912.7178 -27544.8024 309.6597 -49457.5202 -27371.5489 308.4135 -260.7943 -231.4449 310605.2080 -14.1980 -13.7833 PRESSURE: 45257500 -131.807 -312.38 36.9672 -312.38 -409.516 97.5436 36.9672 97.5436 -75.0105 GPRESSURE: 45257500 -110.068 -307.78 -55.6674 -352.097 -268.182 87.7766 32.3217 -15.4636 -201.431 PRESSAVG: 45257500 2.49757 -2.8954 -58.8019 -2.8954 33.0919 45.251 -58.8019 45.251 -5.87184 GPRESSAVG: 45257500 0.558335 -2.69382 -59.5163 -4.2593 35.7645 45.9709 -58.4421 44.702 -6.50967 TIMING: 45257500 CPU: 36691, 0.00894536/step Wall: 36691, 0.00894537/step, 11.7843 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45257500 1944.0612 10274.1214 6845.5993 79.7109 -67736.7048 -648.4827 0.0000 0.0000 22002.3826 -27239.3121 310.9268 -49241.6947 -27067.5481 309.3594 -205.4446 -193.2271 310329.0095 9.9059 9.9377 PRESSURE: 45258000 175.377 286.02 -411.736 286.02 345.423 312.889 -411.736 312.889 -115.371 GPRESSURE: 45258000 25.5235 280.569 -462.66 230.239 547.984 367.004 -220.717 76.2074 -134.592 PRESSAVG: 45258000 27.4114 -0.0875153 -80.2901 -0.0875153 4.98169 30.9914 -80.2901 30.9914 -3.34452 GPRESSAVG: 45258000 26.5019 1.11272 -77.7516 -0.698771 4.16904 29.6449 -78.8596 29.5626 -3.57578 TIMING: 45258000 CPU: 36695.4, 0.0089572/step Wall: 36695.4, 0.0089572/step, 11.7986 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45258000 1867.8059 10458.5198 6883.7806 91.2112 -68146.6350 -515.2734 0.0000 0.0000 22030.1711 -27330.4197 311.3195 -49360.5908 -27154.0786 310.7517 135.1429 146.3051 310942.0214 9.6829 9.0317 LDB: ============= START OF LOAD BALANCING ============== 36698.3 LDB: ============== END OF LOAD BALANCING =============== 36698.3 LDB: =============== DONE WITH MIGRATION ================ 36698.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36698.6 LDB: Largest compute 280 load 0.043154 is 14.4% of average load 0.300598 LDB: Average compute 0.011340 is 3.8% of average load 0.300598 LDB: TIME 36698.6 LOAD: AVG 0.300598 MAX 0.326199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36698.6 LOAD: AVG 0.300598 MAX 0.326199 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36698.6 LOAD: AVG 0.300598 MAX 0.318365 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36698.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36698.7 PRESSURE: 45258500 -285.19 -77.2955 -103.318 -77.2955 -682.932 6.6476 -103.318 6.6476 -17.9549 GPRESSURE: 45258500 -373.531 -212.23 64.6833 -183.271 -540.143 152.401 -36.4439 58.2873 -18.9622 PRESSAVG: 45258500 49.0857 12.0809 -35.2531 12.0809 -20.3467 -20.0135 -35.2531 -20.0135 27.6223 GPRESSAVG: 45258500 48.4553 11.9659 -37.9828 14.5305 -21.3707 -19.2739 -34.5803 -20.3905 29.8054 TIMING: 45258500 CPU: 36699.9, 0.00900997/step Wall: 36699.9, 0.00900997/step, 11.8669 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45258500 1917.2031 10434.0186 6803.0748 93.5551 -67477.5776 -987.1254 0.0000 0.0000 21988.4136 -27228.4378 310.7294 -49216.8514 -27056.9937 310.4306 -328.6923 -310.8788 311880.4911 18.7871 18.9633 PRESSURE: 45259000 -453.6 163.531 -597.793 163.531 -179.244 203.726 -597.793 203.726 -588.38 GPRESSURE: 45259000 -309.995 259.562 -443.557 -14.541 -231.628 110.92 -506.397 172.317 -668.766 PRESSAVG: 45259000 29.2419 48.6315 -51.4159 48.6315 10.1684 -53.063 -51.4159 -53.063 19.7459 GPRESSAVG: 45259000 28.8307 48.6484 -50.1713 47.2799 11.1218 -53.0432 -52.3877 -53.2153 19.3083 TIMING: 45259000 CPU: 36704.4, 0.00894935/step Wall: 36704.4, 0.00894935/step, 11.7858 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45259000 1911.7038 10355.1208 6859.5166 80.8751 -67720.6809 -631.8182 0.0000 0.0000 21900.9081 -27244.3748 309.4928 -49145.2829 -27075.8070 310.5465 -407.0747 -403.4627 311629.6434 19.7187 19.7536 PRESSURE: 45259500 -145.727 58.5403 227.359 58.5403 -739.668 -38.3906 227.359 -38.3906 285.467 GPRESSURE: 45259500 -18.7774 -94.8574 294.703 72.6636 -743.625 -30.5449 331.027 -128.575 133.997 PRESSAVG: 45259500 67.3631 -0.146949 -20.6321 -0.146949 -30.346 -10.5588 -20.6321 -10.5588 -5.15068 GPRESSAVG: 45259500 69.4331 -4.44071 -22.9503 -0.675238 -29.2122 -8.19911 -21.4539 -10.7862 -5.45839 TIMING: 45259500 CPU: 36708.9, 0.00900275/step Wall: 36708.9, 0.00900275/step, 11.8549 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45259500 1872.7089 10277.9958 6889.9307 81.6723 -67818.6789 -686.4954 0.0000 0.0000 21927.9723 -27454.8942 309.8752 -49382.8665 -27277.1763 309.6266 -199.9759 -209.4686 312552.4304 10.6222 11.5875 LDB: ============= START OF LOAD BALANCING ============== 36712.7 LDB: ============== END OF LOAD BALANCING =============== 36712.7 LDB: =============== DONE WITH MIGRATION ================ 36712.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36713.1 LDB: Largest compute 280 load 0.037977 is 12.6% of average load 0.301139 LDB: Average compute 0.011377 is 3.8% of average load 0.301139 LDB: TIME 36713.1 LOAD: AVG 0.301139 MAX 0.32487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36713.1 LOAD: AVG 0.301139 MAX 0.32487 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36713.1 LOAD: AVG 0.301139 MAX 0.319136 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36713.1 LDB: =============== DONE WITH MIGRATION ================ 36713.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45260000 WRITING COORDINATES TO RESTART FILE AT STEP 45260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45260000 189.564 160.631 -272.679 160.631 334.565 241.602 -272.679 241.602 -113.265 GPRESSURE: 45260000 204.742 -107.978 -454.959 165.365 289.864 157.768 -273.815 361.662 5.57781 PRESSAVG: 45260000 27.8551 -6.47677 -46.5922 -6.47677 -9.50089 48.8603 -46.5922 48.8603 27.3622 GPRESSAVG: 45260000 25.3524 -4.35777 -46.7743 -6.02875 -11.7608 49.7862 -44.5428 47.9406 26.438 TIMING: 45260000 CPU: 36713.6, 0.00943295/step Wall: 36713.6, 0.00943295/step, 12.4201 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45260000 1851.7730 10422.5524 6882.7933 84.1011 -67826.6937 -614.4892 0.0000 0.0000 21829.9139 -27370.0492 308.4895 -49199.9631 -27195.8294 309.5743 136.9549 166.7278 310449.3723 15.2388 13.3432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45260000 PRESSURE: 45260500 196.899 234.717 -141.892 234.717 -1046.48 75.6068 -141.892 75.6068 -158.324 GPRESSURE: 45260500 37.2997 315.338 -127.207 361.248 -881.229 114.985 37.7796 144.588 -197.747 PRESSAVG: 45260500 -18.5104 33.5707 -42.9506 33.5707 33.3858 -15.3386 -42.9506 -15.3386 22.4827 GPRESSAVG: 45260500 -18.3826 32.6629 -41.3807 30.6505 33.7865 -16.2448 -42.4074 -14.6151 22.6094 TIMING: 45260500 CPU: 36718.1, 0.00899799/step Wall: 36718.1, 0.00899799/step, 11.8461 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45260500 1868.0219 10416.1386 6857.6347 86.0128 -67512.3650 -741.7436 0.0000 0.0000 21827.6392 -27198.6614 308.4574 -49026.3006 -27029.9124 309.1760 -335.9700 -347.2257 312270.5210 12.4527 12.6711 PRESSURE: 45261000 39.2354 -509.908 60.695 -509.908 -213.273 -126.96 60.695 -126.96 -236.718 GPRESSURE: 45261000 41.8587 -475.14 105.05 -408.084 -192.228 -206.757 0.188357 -137.594 -198.387 PRESSAVG: 45261000 -27.3709 -8.31754 -48.7385 -8.31754 53.943 -26.5709 -48.7385 -26.5709 19.6578 GPRESSAVG: 45261000 -27.187 -7.52232 -52.0506 -9.16372 53.3768 -28.8323 -47.6462 -26.6945 17.9946 TIMING: 45261000 CPU: 36722.6, 0.00893773/step Wall: 36722.6, 0.00893773/step, 11.7655 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45261000 1921.4824 10334.4970 6874.9061 93.2853 -67791.8743 -693.0200 0.0000 0.0000 22024.7228 -27236.0008 311.2425 -49260.7236 -27067.1811 310.6869 -136.9184 -116.2521 310516.7084 15.4100 14.7281 LDB: ============= START OF LOAD BALANCING ============== 36727.3 LDB: ============== END OF LOAD BALANCING =============== 36727.3 LDB: =============== DONE WITH MIGRATION ================ 36727.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36727.6 LDB: Largest compute 280 load 0.040549 is 13.5% of average load 0.300301 LDB: Average compute 0.011330 is 3.8% of average load 0.300301 LDB: TIME 36727.6 LOAD: AVG 0.300301 MAX 0.318391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36727.6 LOAD: AVG 0.300301 MAX 0.318391 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36727.6 LOAD: AVG 0.300301 MAX 0.317807 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36727.6 LDB: =============== DONE WITH MIGRATION ================ 36727.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45261500 -550.902 -35.154 -273.601 -35.154 108.612 -127.143 -273.601 -127.143 340.636 GPRESSURE: 45261500 -418.038 -259.457 -166.153 4.94374 37.6221 -83.9719 -0.0728705 -6.67565 279.918 PRESSAVG: 45261500 -11.3219 -19.6916 -68.8027 -19.6916 -14.9469 0.483638 -68.8027 0.483638 -18.24 GPRESSAVG: 45261500 -11.3544 -21.2239 -67.6364 -17.3687 -16.7377 0.770504 -69.3417 1.19173 -18.5667 TIMING: 45261500 CPU: 36727.1, 0.00900943/step Wall: 36727.1, 0.00900943/step, 11.8587 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45261500 1828.1942 10467.4647 6850.6190 81.7378 -67850.5231 -686.5726 0.0000 0.0000 22034.5674 -27274.5126 311.3816 -49309.0800 -27100.2387 310.5050 -33.8848 -33.4993 310175.9855 -14.8363 -15.5529 PRESSURE: 45262000 75.7907 -308.925 -381.948 -308.925 -1108.52 229.436 -381.948 229.436 -223.059 GPRESSURE: 45262000 -23.11 -138.81 -335.34 -274.496 -884.388 235.418 -242.226 79.2154 -346.098 PRESSAVG: 45262000 74.379 -28.1757 -151.505 -28.1757 46.5898 11.0098 -151.505 11.0098 22.054 GPRESSAVG: 45262000 72.5906 -27.6909 -152.372 -29.3409 46.1534 11.3564 -151.644 10.2603 24.7565 TIMING: 45262000 CPU: 36731.6, 0.00894201/step Wall: 36731.6, 0.00894201/step, 11.7687 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45262000 1894.1056 10380.4758 6909.2262 73.8108 -67944.8866 -575.7155 0.0000 0.0000 21887.7759 -27375.2078 309.3072 -49262.9836 -27201.7423 310.5743 -418.5963 -417.8651 311058.9539 47.6742 47.8335 PRESSURE: 45262500 -946.816 148.48 419.476 148.48 -231.738 211.12 419.476 211.12 -267.378 GPRESSURE: 45262500 -972.856 40.138 371.79 132.95 -207.333 314.125 390.884 124.797 -202.21 PRESSAVG: 45262500 72.3403 -8.85541 -58.4748 -8.85541 -59.015 15.2169 -58.4748 15.2169 20.1535 GPRESSAVG: 45262500 72.9159 -7.9684 -57.6255 -7.43572 -59.4327 14.5281 -59.1854 17.7434 20.6209 TIMING: 45262500 CPU: 36736, 0.00893913/step Wall: 36736, 0.00893913/step, 11.7636 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45262500 1912.2636 10398.3162 6865.9931 92.9133 -67739.7800 -742.4960 0.0000 0.0000 21958.5870 -27254.2028 310.3079 -49212.7898 -27079.2205 309.8072 -481.9771 -460.7995 312101.8814 11.1596 11.3680 LDB: ============= START OF LOAD BALANCING ============== 36741.6 LDB: ============== END OF LOAD BALANCING =============== 36741.6 LDB: =============== DONE WITH MIGRATION ================ 36741.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36741.9 LDB: Largest compute 280 load 0.040112 is 13.4% of average load 0.300324 LDB: Average compute 0.011338 is 3.8% of average load 0.300324 LDB: TIME 36741.9 LOAD: AVG 0.300324 MAX 0.323298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36742 LOAD: AVG 0.300324 MAX 0.323298 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36742 LOAD: AVG 0.300324 MAX 0.31812 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36742 LDB: =============== DONE WITH MIGRATION ================ 36742 Info: useSync: 1 useProxySync: 0 PRESSURE: 45263000 -150.408 120.191 -359.2 120.191 -242.226 543.666 -359.2 543.666 397.045 GPRESSURE: 45263000 -190.664 37.4571 -325.466 206.615 -102.549 508.307 -182.383 275.755 338.225 PRESSAVG: 45263000 10.208 -6.12677 -23.7298 -6.12677 0.616895 -16.5124 -23.7298 -16.5124 3.40084 GPRESSAVG: 45263000 10.0298 -6.34756 -23.9335 -5.20173 1.07464 -14.3258 -21.8218 -15.1104 3.69356 TIMING: 45263000 CPU: 36740.5, 0.00899958/step Wall: 36740.5, 0.00899958/step, 11.8419 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45263000 1866.2350 10410.7443 6846.1833 86.3875 -68060.8120 -471.5069 0.0000 0.0000 21798.1245 -27524.6443 308.0403 -49322.7689 -27363.8149 309.6577 1.4703 15.0039 312217.1345 4.7419 4.9327 PRESSURE: 45263500 -55.1049 132.32 317.41 132.32 -412.347 99.1845 317.41 99.1845 -210.959 GPRESSURE: 45263500 -100.122 109.974 262.725 -100.714 -323.297 200.834 271.415 -0.0294332 -181.462 PRESSAVG: 45263500 36.2846 8.7838 -2.63554 8.7838 -15.0864 -18.741 -2.63554 -18.741 -10.6825 GPRESSAVG: 45263500 36.9963 9.81298 -3.75867 6.78019 -15.34 -19.1271 -2.46102 -21.5981 -10.4374 TIMING: 45263500 CPU: 36745, 0.00896836/step Wall: 36745, 0.00896835/step, 11.7996 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45263500 1921.6273 10339.1448 6836.5779 86.1598 -67842.2714 -658.0843 0.0000 0.0000 21965.0801 -27351.7658 310.3996 -49316.8459 -27181.2075 309.0817 -226.1370 -201.6272 311903.8821 3.5052 3.7396 PRESSURE: 45264000 -41.2244 -295.38 244.438 -295.38 -279.602 393.633 244.438 393.633 -190.306 GPRESSURE: 45264000 -117.788 -544.566 319.912 -234.067 -146.426 520.704 197.348 330.652 -155.571 PRESSAVG: 45264000 4.33555 60.9895 -0.385851 60.9895 13.9985 -117.453 -0.385851 -117.453 19.2233 GPRESSAVG: 45264000 3.28004 61.3356 -1.6285 57.6953 13.8536 -120.432 0.637297 -115.689 19.0665 TIMING: 45264000 CPU: 36749.5, 0.00892081/step Wall: 36749.5, 0.00892081/step, 11.7358 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45264000 1876.8272 10302.9245 6790.1178 82.9878 -67811.3128 -614.0080 0.0000 0.0000 21823.9281 -27548.5355 308.4049 -49372.4636 -27384.3568 308.9008 -170.3776 -139.9283 311038.5744 12.5191 12.0667 PRESSURE: 45264500 -87.6319 123.416 130.825 123.416 154.099 -280.221 130.825 -280.221 197.454 GPRESSURE: 45264500 -89.6612 152.323 202.704 -95.0541 233.86 19.1683 77.0876 -338.55 251.313 PRESSAVG: 45264500 21.324 -21.3241 -37.589 -21.3241 -2.08853 -66.1922 -37.589 -66.1922 8.76463 GPRESSAVG: 45264500 23.3842 -20.264 -35.8687 -20.5297 -2.69576 -67.2298 -36.5129 -66.3539 8.78791 TIMING: 45264500 CPU: 36754, 0.00900025/step Wall: 36754, 0.00900025/step, 11.8391 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45264500 1862.6841 10370.8773 6839.7692 86.1645 -67965.0686 -539.1226 0.0000 0.0000 21919.6205 -27425.0755 309.7572 -49344.6960 -27259.6467 309.1344 87.9738 131.8372 310396.3141 9.3334 9.8255 LDB: ============= START OF LOAD BALANCING ============== 36755.9 LDB: ============== END OF LOAD BALANCING =============== 36755.9 LDB: =============== DONE WITH MIGRATION ================ 36755.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36756.3 LDB: Largest compute 280 load 0.038375 is 12.7% of average load 0.301892 LDB: Average compute 0.011360 is 3.8% of average load 0.301892 LDB: TIME 36756.3 LOAD: AVG 0.301892 MAX 0.319372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36756.3 LOAD: AVG 0.301892 MAX 0.319372 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36756.3 LOAD: AVG 0.301892 MAX 0.319372 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36756.3 LDB: =============== DONE WITH MIGRATION ================ 36756.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45265000 WRITING COORDINATES TO RESTART FILE AT STEP 45265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45265000 414.1 -132.189 196.784 -132.189 -167.701 -242.729 196.784 -242.729 -292.993 GPRESSURE: 45265000 354.983 -228.698 158.485 -90.4571 -10.0863 -165.483 260.777 -134.529 -330.577 PRESSAVG: 45265000 7.54857 1.62054 -43.7629 1.62054 8.08592 -57.0386 -43.7629 -57.0386 13.603 GPRESSAVG: 45265000 7.51253 -0.28096 -44.7378 4.51544 10.033 -56.3232 -39.9656 -58.1506 13.1317 TIMING: 45265000 CPU: 36758.5, 0.00902204/step Wall: 36758.5, 0.00902204/step, 11.8665 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45265000 1910.7773 10293.6691 6867.3448 79.1678 -67561.7968 -713.7222 0.0000 0.0000 21864.1908 -27260.3692 308.9739 -49124.5600 -27094.1298 309.8034 -15.5316 4.7732 311105.8303 9.7458 10.2258 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45265000 PRESSURE: 45265500 98.1308 -55.5989 -346.815 -55.5989 -74.6 181.32 -346.815 181.32 445.025 GPRESSURE: 45265500 194.197 123.614 -293.574 -139.735 63.5378 -93.5623 -143.952 336.445 352.023 PRESSAVG: 45265500 -1.26808 1.30042 -33.296 1.30042 2.56529 -46.8592 -33.296 -46.8592 -7.79589 GPRESSAVG: 45265500 -3.68672 2.88632 -31.9643 -1.26337 3.24477 -46.6736 -33.3199 -46.7112 -7.41841 TIMING: 45265500 CPU: 36763, 0.00895408/step Wall: 36763, 0.00895408/step, 11.7759 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45265500 1859.6584 10503.8464 6838.1331 91.0362 -67708.8477 -649.3834 0.0000 0.0000 21977.3286 -27088.2284 310.5727 -49065.5570 -26918.6211 309.7408 156.1851 203.2523 312281.3929 -2.1662 -2.6201 PRESSURE: 45266000 279.92 22.2318 708.108 22.2318 96.9517 362.546 708.108 362.546 -85.9947 GPRESSURE: 45266000 295.247 -97.6488 645.805 31.3455 167.893 311.252 569.657 549.811 -145.933 PRESSAVG: 45266000 -14.4148 -2.7047 8.95247 -2.7047 19.6692 47.4627 8.95247 47.4627 61.1762 GPRESSAVG: 45266000 -14.1725 -1.93065 8.31332 -2.63243 19.6615 47.5455 8.52265 45.3902 59.895 TIMING: 45266000 CPU: 36767.5, 0.00897685/step Wall: 36767.5, 0.00897685/step, 11.8046 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45266000 1869.3017 10314.1908 6836.5406 98.1465 -67553.2448 -575.7869 0.0000 0.0000 22049.0023 -26961.8498 311.5856 -49010.8521 -26786.0382 310.5944 96.9589 105.7357 312757.4350 22.1436 21.7947 LDB: ============= START OF LOAD BALANCING ============== 36770.3 LDB: ============== END OF LOAD BALANCING =============== 36770.3 LDB: =============== DONE WITH MIGRATION ================ 36770.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36770.7 LDB: Largest compute 280 load 0.040152 is 13.4% of average load 0.300142 LDB: Average compute 0.011295 is 3.8% of average load 0.300142 LDB: TIME 36770.7 LOAD: AVG 0.300142 MAX 0.322638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36770.7 LOAD: AVG 0.300142 MAX 0.322638 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36770.7 LOAD: AVG 0.300142 MAX 0.316514 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36770.7 LDB: =============== DONE WITH MIGRATION ================ 36770.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45266500 -644.554 292.853 12.7262 292.853 -131.181 452.93 12.7262 452.93 -272.479 GPRESSURE: 45266500 -632.605 125.094 22.2832 260.249 -201.586 559.623 -75.6029 182.405 -173.016 PRESSAVG: 45266500 -4.82249 8.41224 -42.1682 8.41224 -0.705225 -4.00933 -42.1682 -4.00933 -7.8465 GPRESSAVG: 45266500 -5.71848 8.73527 -41.8593 7.15975 -0.421758 -3.50178 -45.0343 -1.25412 -7.48031 TIMING: 45266500 CPU: 36771.9, 0.00892136/step Wall: 36771.9, 0.00892136/step, 11.7304 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45266500 1822.3411 10261.2667 6836.9434 79.0043 -67695.5384 -642.6676 0.0000 0.0000 22153.5247 -27185.1259 313.0626 -49338.6505 -27017.2537 310.2922 -349.4046 -335.7358 312338.1095 -4.4581 -4.5402 PRESSURE: 45267000 876.503 11.6787 226.266 11.6787 116.595 -47.5296 226.266 -47.5296 365.656 GPRESSURE: 45267000 701.13 81.9848 167.518 116.126 121.846 -156.72 251.95 71.456 600.169 PRESSAVG: 45267000 35.6822 39.5874 -44.5762 39.5874 6.04921 -18.8176 -44.5762 -18.8176 20.9978 GPRESSAVG: 45267000 35.4235 38.332 -45.0188 40.2128 5.6584 -20.1178 -44.6605 -20.3393 20.487 TIMING: 45267000 CPU: 36776.4, 0.0088855/step Wall: 36776.4, 0.0088855/step, 11.682 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45267000 1846.5098 10411.2211 6803.5955 86.9761 -67651.6393 -523.6804 0.0000 0.0000 22086.9244 -26940.0929 312.1215 -49027.0174 -26761.5150 310.8947 452.9180 474.3816 311178.2636 20.9097 20.5230 PRESSURE: 45267500 -30.6829 -182.901 352.693 -182.901 -95.203 -72.5479 352.693 -72.5479 190.291 GPRESSURE: 45267500 44.5135 -266.652 117.353 -45.8165 -11.3791 -84.5626 355.006 11.5037 106.703 PRESSAVG: 45267500 80.7157 -30.2218 48.1587 -30.2218 -22.8493 4.96352 48.1587 4.96352 -2.16114 GPRESSAVG: 45267500 79.693 -31.5079 48.8052 -31.3256 -23.499 5.33479 46.4328 5.63352 -0.917671 TIMING: 45267500 CPU: 36780.9, 0.00896779/step Wall: 36780.9, 0.00896779/step, 11.7889 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45267500 1872.2380 10321.4907 6892.6270 90.0479 -67680.7255 -605.7188 0.0000 0.0000 22267.6618 -26842.3789 314.6756 -49110.0408 -26663.9204 312.8723 21.4684 46.6125 311136.5805 18.5684 18.4255 LDB: ============= START OF LOAD BALANCING ============== 36784.6 LDB: ============== END OF LOAD BALANCING =============== 36784.6 LDB: =============== DONE WITH MIGRATION ================ 36784.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36784.9 LDB: Largest compute 2540 load 0.037873 is 12.6% of average load 0.300439 LDB: Average compute 0.011317 is 3.8% of average load 0.300439 LDB: TIME 36784.9 LOAD: AVG 0.300439 MAX 0.321348 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36784.9 LOAD: AVG 0.300439 MAX 0.321348 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36785 LOAD: AVG 0.300439 MAX 0.317684 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36785 LDB: =============== DONE WITH MIGRATION ================ 36785 Info: useSync: 1 useProxySync: 0 PRESSURE: 45268000 -67.6885 -409.022 512.427 -409.022 417.035 231.931 512.427 231.931 -301.914 GPRESSURE: 45268000 36.5054 -243.319 394.532 -328.268 318.175 165.248 474.677 157.392 -216.267 PRESSAVG: 45268000 2.15013 1.10432 56.7851 1.10432 -16.5366 16.4646 56.7851 16.4646 9.58606 GPRESSAVG: 45268000 3.42453 1.82937 57.67 -0.643128 -15.6243 15.8794 56.1547 13.8947 11.8264 TIMING: 45268000 CPU: 36785.3, 0.00892557/step Wall: 36785.3, 0.00892557/step, 11.7322 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45268000 1841.5452 10311.6757 6868.6071 84.7037 -67484.7259 -694.9748 0.0000 0.0000 22116.2895 -26956.8797 312.5365 -49073.1692 -26774.3318 311.8132 15.8107 46.1378 312020.9728 -1.6001 -0.1245 PRESSURE: 45268500 -430.327 52.684 63.594 52.684 385.936 555.338 63.594 555.338 53.2701 GPRESSURE: 45268500 -357.332 129.046 69.2626 110.874 403.895 532.514 -4.75411 323.897 -53.8241 PRESSAVG: 45268500 -11.5719 -19.1544 -56.332 -19.1544 -2.32929 2.36097 -56.332 2.36097 -31.309 GPRESSAVG: 45268500 -11.0479 -17.8432 -55.1991 -20.2502 -1.92104 4.30229 -55.421 1.05921 -30.9236 TIMING: 45268500 CPU: 36789.7, 0.00884014/step Wall: 36789.7, 0.00884014/step, 11.6186 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45268500 1898.4387 10271.8697 6852.5809 79.1787 -67531.1507 -702.8039 0.0000 0.0000 22170.0995 -26961.7871 313.2969 -49131.8866 -26784.3060 311.1766 2.9595 -2.4205 312834.1786 -15.0701 -14.6308 PRESSURE: 45269000 92.0231 -222.892 -377.033 -222.892 -284.112 238.806 -377.033 238.806 -166.309 GPRESSURE: 45269000 111.857 -79.7622 -428.184 -228.35 -274.763 140.293 -138.291 265.121 -149.915 PRESSAVG: 45269000 37.1061 -0.040239 -46.8265 -0.040239 -8.39616 43.7094 -46.8265 43.7094 25.6554 GPRESSAVG: 45269000 36.6901 -0.311543 -47.3575 -0.51246 -6.8795 43.5343 -46.3878 41.0961 26.0787 TIMING: 45269000 CPU: 36794.2, 0.00887414/step Wall: 36794.2, 0.00887414/step, 11.6621 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45269000 1808.8712 10285.6616 6891.2596 81.4984 -67728.9408 -594.4927 0.0000 0.0000 21858.5252 -27397.6175 308.8939 -49256.1427 -27225.5719 310.3696 -119.4659 -104.2738 312055.3252 18.1218 18.6298 LDB: ============= START OF LOAD BALANCING ============== 36798.8 LDB: ============== END OF LOAD BALANCING =============== 36798.8 LDB: =============== DONE WITH MIGRATION ================ 36798.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36799.1 LDB: Largest compute 280 load 0.039845 is 13.2% of average load 0.300852 LDB: Average compute 0.011370 is 3.8% of average load 0.300852 LDB: TIME 36799.1 LOAD: AVG 0.300852 MAX 0.3227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36799.1 LOAD: AVG 0.300852 MAX 0.3227 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36799.1 LOAD: AVG 0.300852 MAX 0.318802 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36799.1 LDB: =============== DONE WITH MIGRATION ================ 36799.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45269500 -255.754 117.356 182.071 117.356 -76.2108 264.736 182.071 264.736 -517.584 GPRESSURE: 45269500 -413.721 86.7363 170.875 -10.8783 103.563 65.4649 212.36 213.56 -495.779 PRESSAVG: 45269500 59.0214 21.2082 -5.84474 21.2082 -40.2993 0.377337 -5.84474 0.377337 -6.25035 GPRESSAVG: 45269500 58.6587 20.9326 -3.9303 21.0191 -42.796 2.37422 -6.46439 -1.33771 -5.26182 TIMING: 45269500 CPU: 36798.6, 0.00884727/step Wall: 36798.6, 0.00884727/step, 11.6256 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45269500 1879.5815 10310.2770 6902.3681 87.6656 -67749.4912 -589.5252 0.0000 0.0000 21914.5100 -27244.6143 309.6850 -49159.1242 -27075.2560 309.4960 -283.1829 -268.6456 311797.4741 4.1573 3.5336 WRITING COORDINATES TO DCD FILE AT STEP 45270000 WRITING COORDINATES TO RESTART FILE AT STEP 45270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45270000 408.498 -39.0948 122.271 -39.0948 266.673 402.311 122.271 402.311 -81.4659 GPRESSURE: 45270000 566.656 -195.369 7.70294 147.807 238.429 406.59 132.306 448.902 -196.39 PRESSAVG: 45270000 4.78509 -39.5438 16.3799 -39.5438 51.5897 28.085 16.3799 28.085 -42.3949 GPRESSAVG: 45270000 4.96101 -38.2974 18.9745 -40.8482 51.9693 27.1312 16.9291 27.9244 -41.2336 TIMING: 45270000 CPU: 36803, 0.00889727/step Wall: 36803, 0.00889727/step, 11.69 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45270000 1783.1527 10411.5414 6924.2308 92.7242 -67650.2412 -713.9427 0.0000 0.0000 21981.6164 -27170.9184 310.6333 -49152.5348 -26999.4009 310.2348 197.9017 202.8982 311361.6413 4.6600 5.2322 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45270000 PRESSURE: 45270500 613.081 223.024 -131.718 223.024 -636.475 31.5005 -131.718 31.5005 -431.747 GPRESSURE: 45270500 527.715 519.808 139.234 456.148 -591.962 55.8002 -240.338 197.347 -332.212 PRESSAVG: 45270500 25.9533 -7.93755 -25.304 -7.93755 3.75529 48.1221 -25.304 48.1221 6.29246 GPRESSAVG: 45270500 24.5299 -6.72469 -24.9409 -5.78567 2.70081 48.4629 -24.83 49.9556 4.67802 TIMING: 45270500 CPU: 36807.5, 0.00885985/step Wall: 36807.5, 0.00885985/step, 11.6396 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45270500 1886.4006 10320.8731 6856.2544 75.7154 -67745.8379 -540.3145 0.0000 0.0000 22014.3173 -27132.5917 311.0954 -49146.9090 -26962.1590 311.4594 -151.7136 -132.1530 311506.0032 12.0003 10.6362 LDB: ============= START OF LOAD BALANCING ============== 36813 LDB: ============== END OF LOAD BALANCING =============== 36813 LDB: =============== DONE WITH MIGRATION ================ 36813 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36813.3 LDB: Largest compute 113 load 0.039143 is 13.1% of average load 0.299422 LDB: Average compute 0.011305 is 3.8% of average load 0.299422 LDB: TIME 36813.3 LOAD: AVG 0.299422 MAX 0.3244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36813.3 LOAD: AVG 0.299422 MAX 0.3244 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36813.3 LOAD: AVG 0.299422 MAX 0.317307 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36813.3 LDB: =============== DONE WITH MIGRATION ================ 36813.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45271000 -165.653 211.595 -362.6 211.595 -351.661 -278.279 -362.6 -278.279 -272.965 GPRESSURE: 45271000 -110.476 347.499 -396.28 233.645 -197.3 -80.9812 -309.285 -297.48 -425.215 PRESSAVG: 45271000 12.5398 -28.6392 -7.28878 -28.6392 -58.7657 54.4425 -7.28878 54.4425 16.0843 GPRESSAVG: 45271000 13.8984 -31.0234 -8.84078 -28.25 -58.3792 55.2589 -4.82921 54.7907 14.5957 TIMING: 45271000 CPU: 36811.9, 0.00892164/step Wall: 36811.9, 0.00892164/step, 11.7196 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45271000 1899.3250 10315.8033 6852.0267 88.8084 -67583.6526 -670.3460 0.0000 0.0000 21860.7979 -27237.2373 308.9260 -49098.0352 -27066.9995 310.4408 -263.4264 -244.3304 313751.5308 -10.0472 -9.9617 PRESSURE: 45271500 391.961 29.3147 -95.1264 29.3147 350.095 165.584 -95.1264 165.584 711.695 GPRESSURE: 45271500 340.463 196.193 -184.563 102.622 396.145 183.756 -143.819 243.112 739 PRESSAVG: 45271500 10.28 -10.0409 10.4349 -10.0409 -46.5976 37.7237 10.4349 37.7237 33.574 GPRESSAVG: 45271500 9.29533 -10.3346 12.087 -9.70414 -47.7541 38.5661 10.1114 37.0489 32.6 TIMING: 45271500 CPU: 36816.4, 0.00884695/step Wall: 36816.4, 0.00884695/step, 11.6202 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45271500 1802.8355 10371.3514 6911.3502 75.1311 -67685.8160 -601.6506 0.0000 0.0000 21969.2439 -27157.5545 310.4585 -49126.7984 -26989.6168 310.7960 484.5836 491.8696 312300.1966 -0.9145 -1.9529 PRESSURE: 45272000 445.634 -228.204 -95.8799 -228.204 37.6894 371.166 -95.8799 371.166 -151.322 GPRESSURE: 45272000 384.515 -222.459 -89.7051 5.34389 191.207 403.977 -49.6401 297.271 -149.634 PRESSAVG: 45272000 53.3375 -9.70887 -8.71826 -9.70887 -35.541 -42.3598 -8.71826 -42.3598 16.676 GPRESSAVG: 45272000 54.107 -8.09351 -7.99935 -9.15949 -37.0737 -42.7382 -10.6768 -43.4755 17.5044 TIMING: 45272000 CPU: 36820.8, 0.00895733/step Wall: 36820.8, 0.00895733/step, 11.764 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45272000 1890.5094 10297.2004 6903.4855 86.5498 -67569.8654 -657.1614 0.0000 0.0000 21844.3554 -27204.9262 308.6936 -49049.2816 -27027.3486 310.1873 110.6673 142.0293 310199.5402 11.4908 11.5125 PRESSURE: 45272500 -408.404 221.624 -111.917 221.624 -529.209 -62.7687 -111.917 -62.7687 -236.232 GPRESSURE: 45272500 -496.501 46.4668 59.1189 112.325 -362.972 -86.4823 -107.735 -128.462 -259.913 PRESSAVG: 45272500 85.4588 -29.7503 94.5963 -29.7503 -2.74682 48.577 94.5963 48.577 -7.90705 GPRESSAVG: 45272500 84.8286 -32.0284 94.1092 -29.3499 -2.79304 46.4062 95.4511 48.7951 -6.23916 TIMING: 45272500 CPU: 36825.3, 0.00894749/step Wall: 36825.3, 0.00894749/step, 11.7498 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45272500 1842.9890 10443.7067 6885.8178 71.6268 -67593.0467 -774.2959 0.0000 0.0000 21904.6642 -27218.5380 309.5459 -49123.2022 -27040.9159 311.0912 -391.2813 -373.1286 311115.6453 24.9350 25.2655 LDB: ============= START OF LOAD BALANCING ============== 36827.3 LDB: ============== END OF LOAD BALANCING =============== 36827.3 LDB: =============== DONE WITH MIGRATION ================ 36827.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36827.6 LDB: Largest compute 280 load 0.040323 is 13.4% of average load 0.301449 LDB: Average compute 0.011393 is 3.8% of average load 0.301449 LDB: TIME 36827.6 LOAD: AVG 0.301449 MAX 0.325955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36827.6 LOAD: AVG 0.301449 MAX 0.325955 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36827.6 LOAD: AVG 0.301449 MAX 0.319205 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36827.6 LDB: =============== DONE WITH MIGRATION ================ 36827.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45273000 523.906 330.663 143.852 330.663 -42.0629 -217.54 143.852 -217.54 -289.838 GPRESSURE: 45273000 485.774 187.308 68.0989 570.947 136.876 -206.315 267.815 -185.98 -369.283 PRESSAVG: 45273000 48.4907 -25.9967 5.31929 -25.9967 -85.9177 0.408515 5.31929 0.408515 13.2331 GPRESSAVG: 45273000 48.7705 -26.444 4.1771 -25.2716 -86.9927 0.556848 4.59303 2.13693 14.6492 TIMING: 45273000 CPU: 36829.8, 0.00891405/step Wall: 36829.8, 0.00891405/step, 11.7046 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45273000 1889.5809 10374.2265 6853.1882 96.8051 -67699.5488 -749.8433 0.0000 0.0000 22052.8774 -27182.7140 311.6403 -49235.5914 -27014.2216 310.9821 64.0015 84.4559 310079.5024 -8.0646 -7.8577 PRESSURE: 45273500 498.275 419.628 -178.502 419.628 -183.752 378.972 -178.502 378.972 579.059 GPRESSURE: 45273500 410.052 324.952 -54.8115 363.512 -145.229 170.939 -302.242 314.727 622.422 PRESSAVG: 45273500 119.098 14.6616 40.139 14.6616 -53.5099 35.7102 40.139 35.7102 2.6145 GPRESSAVG: 45273500 118.723 14.5591 39.8949 12.6793 -53.4817 36.18 37.6524 34.4264 2.59689 TIMING: 45273500 CPU: 36834.2, 0.0089148/step Wall: 36834.2, 0.0089148/step, 11.7044 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45273500 1861.5263 10413.2550 6873.6794 78.6657 -67939.8625 -531.7186 0.0000 0.0000 21850.0821 -27394.3728 308.7745 -49244.4548 -27221.2461 310.6498 297.8606 295.7481 311212.2963 22.7343 22.6127 PRESSURE: 45274000 613.624 -13.1738 218 -13.1738 -211.791 -116.643 218 -116.643 -93.5441 GPRESSURE: 45274000 751.349 156.386 177.341 55.0985 -239.39 -22.9242 251.795 -343.828 -117.145 PRESSAVG: 45274000 57.6554 19.9708 -40.1817 19.9708 -96.3134 -7.26857 -40.1817 -7.26857 -10.5359 GPRESSAVG: 45274000 57.3537 19.7302 -40.4359 19.425 -97.04 -7.77855 -40.7276 -7.39775 -10.4768 TIMING: 45274000 CPU: 36838.7, 0.00889608/step Wall: 36838.7, 0.00889608/step, 11.6786 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45274000 1878.8480 10405.9099 6884.9607 85.9144 -67866.9477 -624.5304 0.0000 0.0000 22009.8940 -27225.9511 311.0329 -49235.8451 -27061.1548 309.9716 102.7629 131.6047 309486.4246 -16.3979 -16.7210 LDB: ============= START OF LOAD BALANCING ============== 36841.5 LDB: ============== END OF LOAD BALANCING =============== 36841.5 LDB: =============== DONE WITH MIGRATION ================ 36841.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36841.9 LDB: Largest compute 2541 load 0.037766 is 12.5% of average load 0.302411 LDB: Average compute 0.011404 is 3.8% of average load 0.302411 LDB: TIME 36841.9 LOAD: AVG 0.302411 MAX 0.32913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36841.9 LOAD: AVG 0.302411 MAX 0.32913 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36841.9 LOAD: AVG 0.302411 MAX 0.320552 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36841.9 LDB: =============== DONE WITH MIGRATION ================ 36841.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45274500 239.87 63.538 -161.622 63.538 -252.32 101.362 -161.622 101.362 -151.004 GPRESSURE: 45274500 215.63 212.025 -234.115 28.0572 -301.685 212.166 63.2615 124.031 -108.291 PRESSAVG: 45274500 127.75 68.9034 -33.8823 68.9034 -90.2731 -9.19777 -33.8823 -9.19777 30.9514 GPRESSAVG: 45274500 127.215 68.357 -31.2314 68.0725 -89.5042 -9.96171 -32.0541 -11.5804 28.1848 TIMING: 45274500 CPU: 36843.2, 0.00898938/step Wall: 36843.2, 0.00898938/step, 11.7998 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45274500 1855.5271 10527.6517 6909.9741 82.1120 -67695.4561 -792.6322 0.0000 0.0000 22022.9721 -27089.8513 311.2177 -49112.8233 -26916.7667 310.7516 -54.4848 -64.7822 309677.2344 22.8095 21.9654 WRITING COORDINATES TO DCD FILE AT STEP 45275000 WRITING COORDINATES TO RESTART FILE AT STEP 45275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45275000 523.475 136.986 186.226 136.986 27.2701 -244.063 186.226 -244.063 540.42 GPRESSURE: 45275000 406.788 -18.0331 198.3 25.2333 230.509 -261.834 247.561 -229.689 541.108 PRESSAVG: 45275000 19.6747 5.74875 -37.2459 5.74875 50.0855 39.9226 -37.2459 39.9226 -5.83436 GPRESSAVG: 45275000 18.7782 6.30222 -36.1158 5.69502 51.9439 40.9966 -38.3929 39.584 -5.08778 TIMING: 45275000 CPU: 36847.6, 0.00894808/step Wall: 36847.6, 0.00894808/step, 11.7443 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45275000 1805.7644 10308.2378 6911.2029 82.9099 -67820.4460 -568.2518 0.0000 0.0000 22053.3153 -27227.2675 311.6465 -49280.5829 -27046.7766 310.5233 363.7217 392.8016 310706.0772 21.3086 21.8781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45275000 PRESSURE: 45275500 -140.991 -125.251 234.624 -125.251 -311.526 47.2632 234.624 47.2632 52.7615 GPRESSURE: 45275500 -36.6575 -36.8729 248.487 -103.22 -159.18 173.383 307.4 46.3211 -106.74 PRESSAVG: 45275500 -24.3787 48.9412 8.77546 48.9412 13.0717 -31.3738 8.77546 -31.3738 28.5316 GPRESSAVG: 45275500 -24.2596 47.897 9.28129 49.1524 15.0623 -33.5421 9.30799 -30.7208 27.3631 TIMING: 45275500 CPU: 36852.1, 0.00890334/step Wall: 36852.1, 0.00890334/step, 11.6844 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45275500 1810.1265 10295.1935 6914.1647 85.0146 -67967.4084 -478.1808 0.0000 0.0000 21988.0310 -27353.0588 310.7240 -49341.0898 -27176.1700 309.5739 -133.2516 -100.8594 309785.8909 5.7415 6.0553 LDB: ============= START OF LOAD BALANCING ============== 36855.8 LDB: ============== END OF LOAD BALANCING =============== 36855.8 LDB: =============== DONE WITH MIGRATION ================ 36855.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36856.2 LDB: Largest compute 2564 load 0.036324 is 12.1% of average load 0.301411 LDB: Average compute 0.011364 is 3.8% of average load 0.301411 LDB: TIME 36856.2 LOAD: AVG 0.301411 MAX 0.322161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36856.2 LOAD: AVG 0.301411 MAX 0.322161 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36856.2 LOAD: AVG 0.301411 MAX 0.31914 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36856.2 LDB: =============== DONE WITH MIGRATION ================ 36856.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45276000 -410.824 -1.22684 -149.961 -1.22684 -1052.38 -189.436 -149.961 -189.436 -613.501 GPRESSURE: 45276000 -557.112 39.7086 -120.214 -2.30936 -991.938 -191.964 -107.729 -267.112 -501.252 PRESSAVG: 45276000 -36.3524 36.9792 -53.1058 36.9792 19.5845 67.1885 -53.1058 67.1885 -8.99336 GPRESSAVG: 45276000 -36.2304 37.4169 -54.0772 34.6327 20.9417 67.2538 -54.2711 66.5769 -11.7807 TIMING: 45276000 CPU: 36856.6, 0.00894604/step Wall: 36856.6, 0.00894604/step, 11.7392 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45276000 1932.4625 10389.5065 6842.2423 75.8540 -67581.9438 -844.9618 0.0000 0.0000 21908.8443 -27277.9961 309.6049 -49186.8403 -27107.6002 309.2527 -692.2361 -683.4340 311160.9405 -8.5871 -9.0232 PRESSURE: 45276500 -29.0833 233.452 87.0304 233.452 -306.629 85.5969 87.0304 85.5969 -467.232 GPRESSURE: 45276500 -45.082 147.078 3.71416 165.458 -294.887 77.749 -140.317 -35.5334 -405.768 PRESSAVG: 45276500 51.0156 38.6452 -34.5062 38.6452 -40.0124 -43.4114 -34.5062 -43.4114 17.514 GPRESSAVG: 45276500 49.6398 37.5162 -34.2093 38.8475 -42.1253 -42.9635 -33.1753 -44.8123 18.6056 TIMING: 45276500 CPU: 36861, 0.00892665/step Wall: 36861, 0.00892664/step, 11.7125 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45276500 1889.0663 10360.8961 6875.2330 77.6810 -67867.3430 -621.7012 0.0000 0.0000 21956.3502 -27329.8176 310.2763 -49286.1678 -27158.9779 309.4914 -267.6480 -248.5789 310637.2878 9.5057 8.7067 PRESSURE: 45277000 173.535 -292.288 -59.3854 -292.288 8.06088 -152.395 -59.3854 -152.395 27.6176 GPRESSURE: 45277000 275.992 -295.942 24.0899 -417.426 51.6798 -329.013 -35.8493 -50.4974 0.515004 PRESSAVG: 45277000 48.5007 82.9307 -27.3551 82.9307 -16.5115 14.3141 -27.3551 14.3141 23.5359 GPRESSAVG: 45277000 48.5609 85.0539 -28.0379 85.0577 -17.0339 14.3425 -25.6824 14.8959 23.4014 TIMING: 45277000 CPU: 36865.5, 0.00891192/step Wall: 36865.5, 0.00891192/step, 11.6919 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45277000 1927.3617 10327.2994 6847.3519 80.1248 -67849.1599 -572.6369 0.0000 0.0000 22213.4429 -27026.2161 313.9094 -49239.6591 -26843.8851 310.9975 69.7378 109.3956 309694.8174 18.5084 18.3095 LDB: ============= START OF LOAD BALANCING ============== 36870.1 LDB: ============== END OF LOAD BALANCING =============== 36870.1 LDB: =============== DONE WITH MIGRATION ================ 36870.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36870.5 LDB: Largest compute 280 load 0.039129 is 13.0% of average load 0.301418 LDB: Average compute 0.011415 is 3.8% of average load 0.301418 LDB: TIME 36870.5 LOAD: AVG 0.301418 MAX 0.324305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36870.5 LOAD: AVG 0.301418 MAX 0.324305 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36870.5 LOAD: AVG 0.301418 MAX 0.319245 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36870.5 LDB: =============== DONE WITH MIGRATION ================ 36870.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45277500 12.4827 5.56718 -227.885 5.56718 -220.042 -347.356 -227.885 -347.356 -1003.49 GPRESSURE: 45277500 -61.6843 -104.21 -214.473 -83.3233 -212.478 -155.717 -342.352 -514.968 -878.001 PRESSAVG: 45277500 37.3631 50.0753 -24.9534 50.0753 -39.4489 -11.2138 -24.9534 -11.2138 17.5514 GPRESSAVG: 45277500 37.9765 48.8659 -24.9921 49.9687 -38.2117 -9.38387 -27.0246 -10.8619 17.523 TIMING: 45277500 CPU: 36870, 0.00897195/step Wall: 36870, 0.00897195/step, 11.7695 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45277500 1814.1795 10275.5796 6882.0266 76.2671 -67737.9215 -712.7594 0.0000 0.0000 21972.9704 -27429.6576 310.5111 -49402.6281 -27255.4433 311.1406 -403.6821 -384.0545 310125.9417 5.1552 5.7626 PRESSURE: 45278000 54.7464 -311.699 6.44763 -311.699 138.899 256.674 6.44763 256.674 757.394 GPRESSURE: 45278000 246.237 -234.117 4.94537 -270.985 100.341 258.07 -172.417 190.735 657.332 PRESSAVG: 45278000 52.6715 57.2118 -39.1762 57.2118 -70.5391 47.2467 -39.1762 47.2467 -0.696257 GPRESSAVG: 45278000 53.1556 57.3506 -38.3911 57.9954 -68.7558 48.007 -38.9575 46.4433 -0.751673 TIMING: 45278000 CPU: 36874.4, 0.00888735/step Wall: 36874.4, 0.00888735/step, 11.6572 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45278000 1874.9207 10317.9875 6834.2994 77.5948 -67837.9727 -569.1328 0.0000 0.0000 21949.1914 -27353.1117 310.1751 -49302.3032 -27190.6202 309.3564 317.0133 334.6364 309789.6947 -6.1880 -5.4506 PRESSURE: 45278500 256.444 -26.6912 11.8113 -26.6912 -63.593 -319.477 11.8113 -319.477 418.797 GPRESSURE: 45278500 234.761 98.8997 32.4507 -2.72297 -8.10715 -257.862 105.501 -98.24 506.394 PRESSAVG: 45278500 121.384 69.1071 -63.1872 69.1071 -37.3945 81.881 -63.1872 81.881 42.7277 GPRESSAVG: 45278500 120.646 68.5898 -61.2534 70.7516 -38.5736 83.174 -61.6607 82.5461 43.3397 TIMING: 45278500 CPU: 36878.9, 0.00897432/step Wall: 36878.9, 0.00897432/step, 11.7701 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45278500 1865.9978 10385.2483 6878.7628 86.0461 -67499.8529 -726.4382 0.0000 0.0000 21983.4904 -27026.7457 310.6598 -49010.2361 -26856.0903 310.3876 203.8825 244.3493 310653.2849 42.2391 41.8039 LDB: ============= START OF LOAD BALANCING ============== 36884.5 LDB: ============== END OF LOAD BALANCING =============== 36884.5 LDB: =============== DONE WITH MIGRATION ================ 36884.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36884.8 LDB: Largest compute 2535 load 0.038863 is 12.8% of average load 0.302510 LDB: Average compute 0.011368 is 3.8% of average load 0.302510 LDB: TIME 36884.8 LOAD: AVG 0.30251 MAX 0.331796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36884.8 LOAD: AVG 0.30251 MAX 0.331796 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36884.8 LOAD: AVG 0.30251 MAX 0.319786 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36884.8 LDB: =============== DONE WITH MIGRATION ================ 36884.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45279000 -616.401 -146.191 -23.0167 -146.191 -756.677 79.9313 -23.0167 79.9313 -481.166 GPRESSURE: 45279000 -589.228 -167.673 -7.04146 3.69328 -659.439 -20.7311 -253.854 62.3377 -589.22 PRESSAVG: 45279000 81.2983 8.22183 -17.7019 8.22183 -28.174 52.5938 -17.7019 52.5938 -26.9807 GPRESSAVG: 45279000 80.1585 6.37881 -17.9083 8.24417 -27.9666 50.4882 -18.9595 54.055 -27.6763 TIMING: 45279000 CPU: 36883.4, 0.00900791/step Wall: 36883.4, 0.00900791/step, 11.8129 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45279000 1887.2591 10347.3697 6802.6820 88.0465 -67666.0032 -594.9498 0.0000 0.0000 21934.6279 -27200.9678 309.9693 -49135.5957 -27027.7316 310.5294 -618.0811 -612.6293 311912.8114 8.7146 8.1719 PRESSURE: 45279500 -180.224 166.068 -36.186 166.068 -810.692 217.91 -36.186 217.91 -872.233 GPRESSURE: 45279500 -247.085 340.568 -8.37113 88.2648 -660.062 173.372 -189.152 244.456 -893.214 PRESSAVG: 45279500 50.6214 48.0867 29.1677 48.0867 -75.0188 75.5158 29.1677 75.5158 -27.745 GPRESSAVG: 45279500 51.4566 46.9313 29.4982 49.8409 -73.5893 77.0104 28.3714 74.8766 -28.0653 TIMING: 45279500 CPU: 36887.8, 0.00882522/step Wall: 36887.8, 0.00882522/step, 11.5721 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45279500 1896.8253 10355.0237 6819.2528 75.9625 -67780.5216 -764.4973 0.0000 0.0000 22027.9050 -27370.0496 311.2874 -49397.9546 -27193.1826 309.5801 -621.0494 -600.1205 312359.3397 -17.3808 -16.7327 WRITING COORDINATES TO DCD FILE AT STEP 45280000 WRITING COORDINATES TO RESTART FILE AT STEP 45280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45280000 -341.842 26.9117 -97.3384 26.9117 -352.915 133.507 -97.3384 133.507 -535.359 GPRESSURE: 45280000 -486.554 -30.1065 7.178 62.2599 -241.976 217.139 -213.044 -96.0051 -502.571 PRESSAVG: 45280000 37.1245 56.0255 47.5085 56.0255 -2.12634 44.9242 47.5085 44.9242 -37.1035 GPRESSAVG: 45280000 35.7407 55.6042 46.8185 56.3244 -2.94816 44.805 46.9951 43.796 -34.9734 TIMING: 45280000 CPU: 36892.3, 0.00887331/step Wall: 36892.3, 0.00887331/step, 11.6339 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45280000 1878.0626 10266.7070 6867.9546 79.5677 -67723.4931 -678.2992 0.0000 0.0000 21990.7038 -27318.7965 310.7617 -49309.5003 -27148.9422 310.6441 -410.0384 -410.3670 310331.1804 -0.7018 -0.7269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45280000 PRESSURE: 45280500 -195.883 468.137 174.627 468.137 127.397 228.463 174.627 228.463 86.8267 GPRESSURE: 45280500 -175.768 377.301 100.346 215.448 52.3389 56.5627 285.087 273.346 110.922 PRESSAVG: 45280500 13.4634 97.5792 36.8052 97.5792 48.5874 -7.54663 36.8052 -7.54663 6.64553 GPRESSAVG: 45280500 15.1236 96.0511 36.8111 97.3925 48.1814 -7.67895 37.5813 -8.27966 7.31484 TIMING: 45280500 CPU: 36896.7, 0.00893009/step Wall: 36896.7, 0.00893009/step, 11.7071 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45280500 1829.4335 10327.8315 6821.5928 81.4745 -67964.1702 -732.7218 0.0000 0.0000 21906.0333 -27730.5264 309.5652 -49636.5597 -27557.0833 308.5587 6.1136 -4.1688 311101.6641 22.8988 23.5400 LDB: ============= START OF LOAD BALANCING ============== 36898.7 LDB: ============== END OF LOAD BALANCING =============== 36898.7 LDB: =============== DONE WITH MIGRATION ================ 36898.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36899 LDB: Largest compute 280 load 0.041278 is 13.7% of average load 0.301631 LDB: Average compute 0.011383 is 3.8% of average load 0.301631 LDB: TIME 36899 LOAD: AVG 0.301631 MAX 0.322539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36899 LOAD: AVG 0.301631 MAX 0.322539 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36899 LOAD: AVG 0.301631 MAX 0.318868 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36899 LDB: =============== DONE WITH MIGRATION ================ 36899 Info: useSync: 1 useProxySync: 0 PRESSURE: 45281000 554.07 -155.96 -104.431 -155.96 320.743 37.1079 -104.431 37.1079 816.461 GPRESSURE: 45281000 544.745 -28.5091 38.9013 -121.382 394.286 53.2467 -332.06 -31.6234 745.181 PRESSAVG: 45281000 19.0441 70.1161 20.5028 70.1161 -57.1396 38.1593 20.5028 38.1593 -5.61885 GPRESSAVG: 45281000 19.793 69.6279 20.7441 70.8515 -57 37.2156 18.9211 36.176 -4.03206 TIMING: 45281000 CPU: 36901.2, 0.00892109/step Wall: 36901.2, 0.00892109/step, 11.6941 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45281000 1854.7306 10443.7822 6839.3255 79.6610 -68108.5352 -381.3159 0.0000 0.0000 22025.3477 -27247.0040 311.2513 -49272.3518 -27081.8657 309.4933 563.7581 561.4040 308522.8008 -14.5714 -13.7463 PRESSURE: 45281500 -301.748 114.808 265.789 114.808 -379.173 55.8475 265.789 55.8475 389.299 GPRESSURE: 45281500 -225.662 152.121 291.733 82.0147 -324.304 42.2221 252.934 116.39 224.133 PRESSAVG: 45281500 -16.2423 24.1484 16.424 24.1484 -40.887 -8.95386 16.424 -8.95386 15.3308 GPRESSAVG: 45281500 -17.5259 22.2537 18.4894 25.8576 -41.6784 -8.57714 14.1463 -7.1443 14.4016 TIMING: 45281500 CPU: 36905.6, 0.00886146/step Wall: 36905.6, 0.00886146/step, 11.6147 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45281500 1884.7990 10446.6130 6794.5834 84.5906 -67740.5619 -690.2935 0.0000 0.0000 21861.4083 -27358.8609 308.9346 -49220.2693 -27194.7579 309.8133 -97.2075 -108.6110 310455.3887 -13.9328 -14.9342 PRESSURE: 45282000 -312.676 -259.374 330.971 -259.374 50.0918 203.156 330.971 203.156 -78.3104 GPRESSURE: 45282000 -272.485 -53.8597 266.939 -108.278 102.281 109.677 436.799 182.951 -87.4224 PRESSAVG: 45282000 75.9576 7.25342 -23.0005 7.25342 -29.1266 -2.55182 -23.0005 -2.55182 5.95348 GPRESSAVG: 45282000 74.4534 8.82336 -23.0103 6.89925 -27.2899 -0.233219 -23.5928 -3.00336 5.26708 TIMING: 45282000 CPU: 36910.1, 0.00893943/step Wall: 36910.1, 0.00893943/step, 11.7156 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45282000 1842.0122 10346.2777 6864.7623 81.3399 -67464.8651 -737.1293 0.0000 0.0000 21772.2659 -27295.3364 307.6749 -49067.6023 -27119.2135 309.9738 -113.6315 -85.8753 311199.9096 17.5948 17.4769 LDB: ============= START OF LOAD BALANCING ============== 36912.9 LDB: ============== END OF LOAD BALANCING =============== 36912.9 LDB: =============== DONE WITH MIGRATION ================ 36912.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36913.3 LDB: Largest compute 280 load 0.038958 is 12.9% of average load 0.301760 LDB: Average compute 0.011395 is 3.8% of average load 0.301760 LDB: TIME 36913.3 LOAD: AVG 0.30176 MAX 0.338935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36913.3 LOAD: AVG 0.30176 MAX 0.338935 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36913.3 LOAD: AVG 0.30176 MAX 0.31931 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36913.3 LDB: =============== DONE WITH MIGRATION ================ 36913.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45282500 -100.562 -178.198 96.8688 -178.198 -540.153 18.0296 96.8688 18.0296 112.565 GPRESSURE: 45282500 -155.191 -257.842 78.3756 -160.401 -522.956 57.8373 -112.422 -65.6587 105.607 PRESSAVG: 45282500 -5.89228 19.7486 -14.7512 19.7486 -9.48339 -22.9214 -14.7512 -22.9214 -22.9891 GPRESSAVG: 45282500 -4.94227 19.8439 -16.3952 19.3829 -8.15212 -24.002 -14.9307 -21.454 -21.8205 TIMING: 45282500 CPU: 36914.6, 0.00899143/step Wall: 36914.6, 0.00899143/step, 11.7825 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45282500 1858.2271 10416.5344 6857.9264 86.9608 -67640.2588 -755.7219 0.0000 0.0000 21937.1853 -27239.1468 310.0054 -49176.3320 -27076.9315 310.1031 -176.0498 -190.8469 309232.0459 -12.7882 -11.6383 PRESSURE: 45283000 -176.036 79.6817 -444.782 79.6817 -290.232 -39.5938 -444.782 -39.5938 -372.518 GPRESSURE: 45283000 -118.003 36.8416 -225.914 198.094 -389.558 -113.388 -423.838 -97.8272 -336.788 PRESSAVG: 45283000 65.5032 39.5035 -19.7806 39.5035 -79.0322 -43.9971 -19.7806 -43.9971 37.3826 GPRESSAVG: 45283000 67.9554 42.0429 -17.9768 38.5091 -79.3789 -42.696 -19.2569 -43.8063 36.4285 TIMING: 45283000 CPU: 36919.1, 0.00894025/step Wall: 36919.1, 0.00894025/step, 11.7142 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45283000 1789.5367 10380.5546 6858.0297 86.3589 -67682.5700 -706.1555 0.0000 0.0000 21819.6980 -27454.5475 308.3452 -49274.2456 -27283.7009 310.2471 -279.5952 -281.4496 311152.3733 7.9512 8.3350 PRESSURE: 45283500 56.2251 198.05 31.2857 198.05 -360.708 530.186 31.2857 530.186 -588.682 GPRESSURE: 45283500 96.4435 115.055 -27.8592 179.067 -367.977 510.424 -98.5969 541.945 -536.609 PRESSAVG: 45283500 45.7511 36.0885 -16.9483 36.0885 -87.7882 41.9204 -16.9483 41.9204 -5.62602 GPRESSAVG: 45283500 47.882 36.4785 -17.0895 35.2407 -85.9618 42.5817 -19.6004 40.0371 -6.73357 TIMING: 45283500 CPU: 36923.5, 0.00896681/step Wall: 36923.5, 0.00896681/step, 11.7478 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45283500 1805.5091 10434.8939 6852.3481 94.5894 -67690.5227 -773.7907 0.0000 0.0000 21917.4317 -27359.5411 309.7263 -49276.9728 -27173.4253 309.5797 -297.7217 -269.3808 310530.0286 -15.8877 -14.9378 LDB: ============= START OF LOAD BALANCING ============== 36927.3 LDB: ============== END OF LOAD BALANCING =============== 36927.3 LDB: =============== DONE WITH MIGRATION ================ 36927.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36927.6 LDB: Largest compute 280 load 0.038968 is 12.9% of average load 0.302921 LDB: Average compute 0.011441 is 3.8% of average load 0.302921 LDB: TIME 36927.6 LOAD: AVG 0.302921 MAX 0.329272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36927.7 LOAD: AVG 0.302921 MAX 0.329272 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36927.7 LOAD: AVG 0.302921 MAX 0.321077 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36927.7 LDB: =============== DONE WITH MIGRATION ================ 36927.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45284000 284.098 8.84969 -109.411 8.84969 98.0882 210.38 -109.411 210.38 -471.281 GPRESSURE: 45284000 90.1085 -28.4354 -69.8003 -93.9106 247.558 156.546 106.228 -69.7948 -398.651 PRESSAVG: 45284000 63.6331 67.0515 -31.4771 67.0515 -67.5936 -11.1655 -31.4771 -11.1655 12.4396 GPRESSAVG: 45284000 64.7162 65.7508 -28.8016 65.5656 -66.2455 -11.4372 -32.231 -10.2601 11.441 TIMING: 45284000 CPU: 36928, 0.0089955/step Wall: 36928, 0.0089955/step, 11.7841 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45284000 1875.8977 10422.7721 6833.8669 87.3337 -67872.9131 -569.5250 0.0000 0.0000 22050.7136 -27171.8540 311.6098 -49222.5676 -27005.9637 310.7739 -29.6983 -20.3280 309415.5901 2.8264 3.3039 PRESSURE: 45284500 -328.329 65.2793 181.092 65.2793 -584.109 -94.2773 181.092 -94.2773 -1051.44 GPRESSURE: 45284500 -356.501 111.188 7.05834 -84.6676 -603.602 -74.4615 192.57 200.314 -1045.34 PRESSAVG: 45284500 35.6679 62.6257 -40.8086 62.6257 -65.547 22.0787 -40.8086 22.0787 23.2654 GPRESSAVG: 45284500 35.5271 60.3689 -41.0284 63.2608 -65.0636 24.4579 -40.8261 24.1779 22.9977 TIMING: 45284500 CPU: 36932.5, 0.0089578/step Wall: 36932.5, 0.00895781/step, 11.7335 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45284500 1883.5508 10437.7295 6817.1567 82.8987 -67610.5597 -746.2181 0.0000 0.0000 22053.2371 -27082.2049 311.6454 -49135.4420 -26911.0243 311.2246 -654.6271 -668.4798 310450.5810 -2.2046 -2.1796 WRITING COORDINATES TO DCD FILE AT STEP 45285000 WRITING COORDINATES TO RESTART FILE AT STEP 45285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45285000 505.705 342.3 47.212 342.3 147.129 -158.741 47.212 -158.741 12.9542 GPRESSURE: 45285000 494.208 195.297 59.3709 338.311 205.134 -253.325 76.8957 -187.105 -38.9994 PRESSAVG: 45285000 84.4375 15.3627 15.4352 15.3627 -100.24 1.58756 15.4352 1.58756 -2.39721 GPRESSAVG: 45285000 85.0362 16.3497 15.7556 13.3407 -98.8763 0.693368 13.9493 -0.169061 -1.6956 TIMING: 45285000 CPU: 36937, 0.00902049/step Wall: 36937, 0.00902049/step, 11.8143 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45285000 1882.2033 10345.1271 6865.4571 86.5211 -67968.0254 -532.2495 0.0000 0.0000 22043.8744 -27277.0920 311.5131 -49320.9664 -27103.4278 311.3661 221.9296 220.1141 309309.5050 -6.0666 -5.1786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45285000 LDB: ============= START OF LOAD BALANCING ============== 36941.7 LDB: ============== END OF LOAD BALANCING =============== 36941.7 LDB: =============== DONE WITH MIGRATION ================ 36941.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36942 LDB: Largest compute 280 load 0.040784 is 13.6% of average load 0.300763 LDB: Average compute 0.011361 is 3.8% of average load 0.300763 LDB: TIME 36942 LOAD: AVG 0.300763 MAX 0.327647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36942 LOAD: AVG 0.300763 MAX 0.327647 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36942 LOAD: AVG 0.300763 MAX 0.318807 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36942 LDB: =============== DONE WITH MIGRATION ================ 36942 Info: useSync: 1 useProxySync: 0 PRESSURE: 45285500 205.18 424.546 237.252 424.546 7.46742 6.41319 237.252 6.41319 255.773 GPRESSURE: 45285500 273.744 443.735 233.534 199.304 0.451379 255.459 244.545 -120.838 369.333 PRESSAVG: 45285500 49.221 -17.0299 58.6497 -17.0299 -36.3045 22.595 58.6497 22.595 -21.8045 GPRESSAVG: 45285500 48.4865 -16.7777 57.1952 -15.0583 -34.0965 20.1629 58.967 22.7851 -21.294 TIMING: 45285500 CPU: 36941.5, 0.00899982/step Wall: 36941.5, 0.00899982/step, 11.786 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45285500 1871.4198 10373.3875 6840.4536 87.5999 -67903.0749 -519.9510 0.0000 0.0000 21776.1141 -27474.0511 307.7293 -49250.1652 -27300.0005 309.4203 156.1401 214.5096 310790.8804 -2.9626 -2.3013 PRESSURE: 45286000 126.781 -312.751 160.521 -312.751 406.696 387.165 160.521 387.165 566.307 GPRESSURE: 45286000 377.994 -190.943 105.165 -163.274 369.345 225.174 186.625 230.95 435.725 PRESSAVG: 45286000 -34.698 61.3564 19.5451 61.3564 1.7363 7.93941 19.5451 7.93941 18.1828 GPRESSAVG: 45286000 -34.6273 60.4006 18.7155 61.2428 3.05673 7.2476 17.6545 7.26308 17.5088 TIMING: 45286000 CPU: 36946, 0.00890982/step Wall: 36946, 0.00890982/step, 11.6669 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45286000 1850.7741 10390.6686 6819.5691 89.6859 -68129.2530 -445.4769 0.0000 0.0000 21888.3687 -27535.6634 309.3156 -49424.0321 -27375.4640 309.2185 366.5947 394.3548 309679.0512 -4.9263 -4.6873 PRESSURE: 45286500 207.161 19.4592 2.16147 19.4592 305.593 19.0553 2.16147 19.0553 795.968 GPRESSURE: 45286500 62.5544 -64.6663 -93.9686 41.7599 439.867 -63.7076 -17.5616 121.052 858.482 PRESSAVG: 45286500 90.3512 -20.3426 26.5919 -20.3426 -6.07436 37.3555 26.5919 37.3555 -30.0303 GPRESSAVG: 45286500 88.7708 -20.8547 26.2664 -21.4424 -8.14073 38.6183 28.4844 37.5383 -29.2022 TIMING: 45286500 CPU: 36950.4, 0.00891877/step Wall: 36950.4, 0.00891877/step, 11.6774 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45286500 1852.6537 10400.2996 6875.1980 96.0611 -67815.5170 -637.2078 0.0000 0.0000 21858.5434 -27369.9690 308.8941 -49228.5124 -27191.4449 310.2890 436.2407 453.6345 309741.8793 18.0822 17.1426 LDB: ============= START OF LOAD BALANCING ============== 36955.9 LDB: ============== END OF LOAD BALANCING =============== 36955.9 LDB: =============== DONE WITH MIGRATION ================ 36955.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36956.3 LDB: Largest compute 280 load 0.037074 is 12.2% of average load 0.302707 LDB: Average compute 0.011443 is 3.8% of average load 0.302707 LDB: TIME 36956.3 LOAD: AVG 0.302707 MAX 0.32441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36956.3 LOAD: AVG 0.302707 MAX 0.32441 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36956.3 LOAD: AVG 0.302707 MAX 0.320344 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36956.3 LDB: =============== DONE WITH MIGRATION ================ 36956.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45287000 118.561 291.395 -132.433 291.395 373.105 -7.50354 -132.433 -7.50354 388.67 GPRESSURE: 45287000 179.271 219.927 28.6253 300.794 408.877 149.515 43.6905 -24.6905 291.312 PRESSAVG: 45287000 17.7714 9.97655 -10.701 9.97655 -13.9246 -4.6902 -10.701 -4.6902 5.93549 GPRESSAVG: 45287000 14.5808 11.2667 -9.03729 8.5736 -13.481 -5.53124 -11.6414 -4.24976 5.0464 TIMING: 45287000 CPU: 36954.9, 0.00893114/step Wall: 36954.9, 0.00893114/step, 11.6924 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45287000 1801.1013 10417.8508 6845.2661 83.3071 -67901.5787 -665.3797 0.0000 0.0000 21932.8629 -27486.5701 309.9444 -49419.4330 -27313.9229 310.4937 293.4452 293.1531 309583.7368 3.2608 2.0487 PRESSURE: 45287500 -150.859 -26.7496 -15.5243 -26.7496 -64.1821 -127.544 -15.5243 -127.544 131.174 GPRESSURE: 45287500 -189.439 -33.6189 -170.111 5.35814 5.41558 -188.113 -63.4163 -382.563 137.273 PRESSAVG: 45287500 -21.7154 36.9843 -85.2769 36.9843 9.78579 -19.0732 -85.2769 -19.0732 -9.91026 GPRESSAVG: 45287500 -21.7865 38.428 -86.4337 36.298 8.49626 -18.174 -85.237 -21.914 -10.9218 TIMING: 45287500 CPU: 36959.3, 0.00888571/step Wall: 36959.3, 0.00888571/step, 11.6316 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45287500 1869.9742 10344.1774 6827.4917 94.6931 -68194.2326 -449.7374 0.0000 0.0000 21972.0702 -27535.5633 310.4984 -49507.6335 -27368.5117 309.2251 -27.9557 -15.5834 310557.6880 -7.2800 -8.0707 PRESSURE: 45288000 468.807 -171.07 487.254 -171.07 376.346 -62.1326 487.254 -62.1326 144.008 GPRESSURE: 45288000 485.571 135.901 361.195 -249.321 345.32 -174.597 353.379 -147.438 163.878 PRESSAVG: 45288000 -7.85587 -3.15365 -20.7681 -3.15365 3.50296 -75.2709 -20.7681 -75.2709 -4.27296 GPRESSAVG: 45288000 -6.94524 -2.92104 -19.6511 -1.91783 1.10506 -75.5027 -20.2818 -72.9039 -5.16568 TIMING: 45288000 CPU: 36963.8, 0.00888906/step Wall: 36963.8, 0.00888906/step, 11.6348 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45288000 1894.6708 10326.9314 6842.9908 91.4696 -68069.1549 -547.1106 0.0000 0.0000 22135.2341 -27324.9690 312.8042 -49460.2030 -27142.6911 309.7398 329.7203 331.5901 309637.9282 -2.8753 -3.6686 PRESSURE: 45288500 184.395 26.0054 47.6585 26.0054 172.328 245.36 47.6585 245.36 301.739 GPRESSURE: 45288500 228.71 -175.407 146.852 4.62614 176.096 143.912 135.529 126.723 291.512 PRESSAVG: 45288500 -35.0248 -8.43712 30.6962 -8.43712 59.8511 2.07344 30.6962 2.07344 5.34378 GPRESSAVG: 45288500 -35.3604 -7.28172 30.9749 -8.05472 60.1477 1.9554 31.4808 2.48852 5.36364 TIMING: 45288500 CPU: 36968.3, 0.00894237/step Wall: 36968.3, 0.00894237/step, 11.7033 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45288500 1899.4294 10417.0702 6876.6395 75.1992 -67951.7368 -674.8162 0.0000 0.0000 22056.6516 -27301.5631 311.6937 -49358.2147 -27131.1716 310.5162 219.4874 232.1059 310333.0450 10.0567 10.0503 LDB: ============= START OF LOAD BALANCING ============== 36970.2 LDB: ============== END OF LOAD BALANCING =============== 36970.2 LDB: =============== DONE WITH MIGRATION ================ 36970.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36970.6 LDB: Largest compute 280 load 0.040566 is 13.4% of average load 0.301811 LDB: Average compute 0.011381 is 3.8% of average load 0.301811 LDB: TIME 36970.6 LOAD: AVG 0.301811 MAX 0.323003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36970.6 LOAD: AVG 0.301811 MAX 0.323003 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36970.6 LOAD: AVG 0.301811 MAX 0.319771 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36970.6 LDB: =============== DONE WITH MIGRATION ================ 36970.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45289000 154.965 -225.234 45.5277 -225.234 724.777 -217.117 45.5277 -217.117 -323.949 GPRESSURE: 45289000 162.774 -197.451 -11.6002 -293.168 747.872 -391.839 -84.6893 -22.5138 -334.299 PRESSAVG: 45289000 13.7763 23.095 35.0142 23.095 -13.2201 7.32777 35.0142 7.32777 -2.91369 GPRESSAVG: 45289000 14.9827 23.3861 31.9981 21.8911 -13.128 7.59179 34.9813 7.84867 -3.68383 TIMING: 45289000 CPU: 36972.8, 0.00901029/step Wall: 36972.8, 0.00901029/step, 11.791 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45289000 1833.9757 10303.8370 6859.9857 87.7096 -67982.1942 -514.8503 0.0000 0.0000 21839.2946 -27572.2419 308.6221 -49411.5366 -27405.7065 309.6049 185.2641 192.1155 311405.3047 -0.7858 -0.6097 PRESSURE: 45289500 39.2656 10.1958 159.974 10.1958 -277.434 -156.702 159.974 -156.702 184.939 GPRESSURE: 45289500 106.412 64.7479 75.4349 31.6121 -108.556 30.8583 257.857 -157.832 62.0651 PRESSAVG: 45289500 0.0387262 15.9233 -7.70839 15.9233 -3.39579 88.031 -7.70839 88.031 13.2423 GPRESSAVG: 45289500 -0.0901503 15.2484 -6.37664 18.4351 -1.45864 88.3562 -7.25346 84.4993 11.663 TIMING: 45289500 CPU: 36977.2, 0.00895708/step Wall: 36977.2, 0.00895708/step, 11.7201 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45289500 1838.2297 10219.9578 6865.3901 88.6103 -67634.2391 -583.9075 0.0000 0.0000 21830.7319 -27375.2269 308.5011 -49205.9588 -27199.4002 309.3600 -17.7432 19.9734 311222.4457 3.2951 3.3714 WRITING COORDINATES TO DCD FILE AT STEP 45290000 WRITING COORDINATES TO RESTART FILE AT STEP 45290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45290000 434.054 398.269 -265.284 398.269 660.331 -270.193 -265.284 -270.193 359.867 GPRESSURE: 45290000 429.335 261.873 -358.016 410.903 766.027 -145.456 -223.74 -266.173 315.725 PRESSAVG: 45290000 -58.7123 68.2668 47.6017 68.2668 8.48602 33.4183 47.6017 33.4183 15.5053 GPRESSAVG: 45290000 -57.8179 70.6067 46.8212 67.9431 6.59279 33.3291 49.6707 36.1631 15.2014 TIMING: 45290000 CPU: 36981.7, 0.00891301/step Wall: 36981.7, 0.00891301/step, 11.6612 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45290000 1806.9901 10317.6591 6824.3248 74.1399 -67596.8732 -644.1262 0.0000 0.0000 21918.8064 -27299.0791 309.7457 -49217.8855 -27118.7728 310.1849 484.7505 503.6955 311821.2949 -11.5737 -12.0079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45290000 LDB: ============= START OF LOAD BALANCING ============== 36984.5 LDB: ============== END OF LOAD BALANCING =============== 36984.5 LDB: =============== DONE WITH MIGRATION ================ 36984.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36984.9 LDB: Largest compute 280 load 0.039801 is 13.2% of average load 0.300578 LDB: Average compute 0.011353 is 3.8% of average load 0.300578 LDB: TIME 36984.9 LOAD: AVG 0.300578 MAX 0.321975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36984.9 LOAD: AVG 0.300578 MAX 0.321975 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36984.9 LOAD: AVG 0.300578 MAX 0.318368 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36984.9 LDB: =============== DONE WITH MIGRATION ================ 36984.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45290500 95.3799 331.397 -40.7524 331.397 183.473 106.402 -40.7524 106.402 -189.1 GPRESSURE: 45290500 108.367 252.725 -42.1237 322.062 161.91 204.747 -125.3 -7.44806 -181.757 PRESSAVG: 45290500 39.905 43.9268 20.2048 43.9268 -43.537 -20.1729 20.2048 -20.1729 -4.40107 GPRESSAVG: 45290500 39.4786 45.8011 20.5661 43.4501 -41.6402 -20.072 20.0974 -20.4155 -5.13056 TIMING: 45290500 CPU: 36986.2, 0.00891489/step Wall: 36986.2, 0.00891489/step, 11.6624 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45290500 1891.8238 10535.3885 6929.3095 76.2761 -67727.9326 -760.4989 0.0000 0.0000 21876.9683 -27178.6653 309.1545 -49055.6336 -27009.0446 310.6376 29.9177 29.5066 310047.5839 -2.6777 -2.4307 PRESSURE: 45291000 -21.2729 113.05 130.591 113.05 -181.388 -146.783 130.591 -146.783 -457.05 GPRESSURE: 45291000 -66.8122 153.361 90.8445 219.426 -257.125 -119.339 152.017 -309.72 -303.556 PRESSAVG: 45291000 -39.7922 27.7702 35.2725 27.7702 -1.05995 -0.0249962 35.2725 -0.0249962 23.5434 GPRESSAVG: 45291000 -39.7964 26.5003 35.844 27.3837 -1.78069 0.573308 35.4406 -0.136604 25.0952 TIMING: 45291000 CPU: 36990.6, 0.00892092/step Wall: 36990.6, 0.00892092/step, 11.6691 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45291000 1956.4685 10338.1671 6881.7856 74.9261 -67829.2594 -591.5909 0.0000 0.0000 21987.2387 -27182.2643 310.7128 -49169.5031 -27013.2360 311.2692 -219.9035 -209.1644 311493.3960 -5.7696 -5.4940 PRESSURE: 45291500 14.722 24.3717 374.344 24.3717 221.018 338.215 374.344 338.215 -406.696 GPRESSURE: 45291500 -34.315 30.209 290.255 75.4648 264.5 435.865 272.754 163.289 -350.989 PRESSAVG: 45291500 -24.9539 38.639 75.4496 38.639 13.2645 -31.7758 75.4496 -31.7758 5.40818 GPRESSAVG: 45291500 -23.7052 38.0858 75.5225 39.8173 13.7871 -28.7001 76.9023 -31.8283 3.90713 TIMING: 45291500 CPU: 36995.1, 0.00893276/step Wall: 36995.1, 0.00893276/step, 11.6833 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45291500 1920.5280 10378.9957 6892.0627 78.9773 -67869.9155 -565.5045 0.0000 0.0000 21808.2188 -27356.6374 308.1830 -49164.8562 -27191.1028 311.2397 -56.9854 -40.2680 310592.9072 -2.0937 -2.0037 LDB: ============= START OF LOAD BALANCING ============== 36998.8 LDB: ============== END OF LOAD BALANCING =============== 36998.8 LDB: =============== DONE WITH MIGRATION ================ 36998.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 36999.2 LDB: Largest compute 280 load 0.039750 is 13.2% of average load 0.300532 LDB: Average compute 0.011347 is 3.8% of average load 0.300532 LDB: TIME 36999.2 LOAD: AVG 0.300532 MAX 0.327845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 36999.2 LOAD: AVG 0.300532 MAX 0.327845 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 36999.2 LOAD: AVG 0.300532 MAX 0.318369 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 36999.2 LDB: =============== DONE WITH MIGRATION ================ 36999.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45292000 106.811 -200.235 61.8509 -200.235 177.1 16.6971 61.8509 16.6971 459.483 GPRESSURE: 45292000 35.2102 -134.861 175.574 -353.5 135.379 -88.7106 -16.2669 50.3943 623.671 PRESSAVG: 45292000 -0.274467 4.16315 2.86655 4.16315 -17.8089 57.2149 2.86655 57.2149 0.349332 GPRESSAVG: 45292000 -0.836738 4.9915 3.81765 5.43802 -18.0177 59.0561 4.70275 58.697 1.03855 TIMING: 45292000 CPU: 36999.6, 0.00899081/step Wall: 36999.6, 0.00899081/step, 11.758 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45292000 1885.7569 10367.0709 6897.4608 81.5053 -67944.7672 -603.4427 0.0000 0.0000 21903.5684 -27412.8475 309.5304 -49316.4159 -27244.1707 308.5281 247.7977 264.7537 310809.0046 -5.9113 -5.9386 PRESSURE: 45292500 -268.194 -3.5836 204.496 -3.5836 116.329 -15.8307 204.496 -15.8307 -104.688 GPRESSURE: 45292500 -242.045 82.5387 314.173 48.9882 56.1527 6.42011 146.232 69.0953 -3.57852 PRESSAVG: 45292500 -65.7452 34.6826 -13.5952 34.6826 -12.4458 -3.34493 -13.5952 -3.34493 17.0963 GPRESSAVG: 45292500 -64.7994 34.7864 -16.0474 35.9938 -11.7861 -4.29005 -12.4227 -3.80156 17.381 TIMING: 45292500 CPU: 37004.1, 0.00898558/step Wall: 37004.1, 0.00898558/step, 11.7499 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45292500 1894.6406 10357.2721 6891.0360 98.1833 -67664.2964 -780.5760 0.0000 0.0000 21816.9331 -27386.8072 308.3061 -49203.7403 -27217.5818 309.8153 -85.5175 -63.1568 311252.4591 -20.3649 -19.7349 PRESSURE: 45293000 247.153 -139.707 -81.8656 -139.707 -329.216 159.787 -81.8656 159.787 -319.356 GPRESSURE: 45293000 315.915 -175.5 -133.37 -275.806 -206.935 249.395 -150.483 251.404 -473.942 PRESSAVG: 45293000 -28.8607 14.7761 64.8833 14.7761 21.9997 50.8518 64.8833 50.8518 23.3855 GPRESSAVG: 45293000 -29.6324 15.3167 66.5622 13.8077 23.9932 50.9909 61.389 50.0229 23.4937 TIMING: 45293000 CPU: 37008.5, 0.00892137/step Wall: 37008.5, 0.00892137/step, 11.6647 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45293000 1879.0642 10305.6133 6903.1642 72.8327 -67495.1045 -654.4396 0.0000 0.0000 21832.7758 -27156.0939 308.5300 -48988.8697 -26986.4299 309.5940 -133.8061 -121.6541 312314.1389 5.5082 5.9515 LDB: ============= START OF LOAD BALANCING ============== 37013.2 LDB: ============== END OF LOAD BALANCING =============== 37013.2 LDB: =============== DONE WITH MIGRATION ================ 37013.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37013.5 LDB: Largest compute 280 load 0.038709 is 12.9% of average load 0.299459 LDB: Average compute 0.011313 is 3.8% of average load 0.299459 LDB: TIME 37013.5 LOAD: AVG 0.299459 MAX 0.320353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37013.5 LOAD: AVG 0.299459 MAX 0.320353 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37013.5 LOAD: AVG 0.299459 MAX 0.317209 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37013.5 LDB: =============== DONE WITH MIGRATION ================ 37013.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45293500 -10.1089 130.729 -138.085 130.729 133.819 37.9606 -138.085 37.9606 123.608 GPRESSURE: 45293500 -90.8277 247.448 -221.263 467.853 305.186 93.9383 -156.613 42.4309 105.191 PRESSAVG: 45293500 21.8755 1.65782 70.4788 1.65782 -45.7693 30.4504 70.4788 30.4504 -10.5076 GPRESSAVG: 45293500 21.7602 1.79646 71.0745 0.674173 -44.9193 29.7248 70.2527 31.7455 -9.36924 TIMING: 45293500 CPU: 37013, 0.00894681/step Wall: 37013, 0.00894681/step, 11.6967 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45293500 1880.3649 10415.5320 6889.0490 91.8602 -67639.5365 -544.4935 0.0000 0.0000 21903.3981 -27003.8259 309.5280 -48907.2239 -26829.9724 310.4181 82.4395 106.5167 313618.5239 -11.4671 -10.8428 PRESSURE: 45294000 -205.043 -249.075 -67.2828 -249.075 90.5654 127.293 -67.2828 127.293 -120.885 GPRESSURE: 45294000 -116.603 -146.924 88.2483 -242.522 105.933 34.0184 -33.2667 183.657 -222.786 PRESSAVG: 45294000 -7.34779 -5.1905 -15.0638 -5.1905 -51.5289 -36.5118 -15.0638 -36.5118 6.89252 GPRESSAVG: 45294000 -5.66668 -4.37043 -15.7061 -6.29948 -50.7109 -34.3459 -14.1151 -38.3125 6.31438 TIMING: 45294000 CPU: 37017.5, 0.00889713/step Wall: 37017.5, 0.00889713/step, 11.6305 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45294000 1845.7187 10405.5695 6854.0479 92.2376 -67547.4949 -706.0034 0.0000 0.0000 21961.2740 -27094.6507 310.3459 -49055.9247 -26925.8019 310.6185 -78.4542 -77.8184 311203.6204 -17.3280 -16.6877 PRESSURE: 45294500 -388.447 -6.23364 279.447 -6.23364 -21.6482 -23.8702 279.447 -23.8702 6.84318 GPRESSURE: 45294500 -275.302 32.4714 167.769 99.804 130.943 150.437 302.007 112.124 -145.57 PRESSAVG: 45294500 20.2276 -20.3067 -18.5494 -20.3067 50.8031 13.1669 -18.5494 13.1669 -0.790665 GPRESSAVG: 45294500 21.7069 -19.9216 -18.6522 -19.8387 51.3215 13.3808 -19.7854 12.2966 0.0660915 TIMING: 45294500 CPU: 37021.9, 0.00890516/step Wall: 37021.9, 0.00890516/step, 11.6398 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45294500 1809.4310 10324.6904 6893.3066 83.9420 -67801.4695 -638.2116 0.0000 0.0000 21939.4329 -27388.8783 310.0372 -49328.3111 -27214.4013 310.0856 -134.4174 -96.6432 310708.8591 23.4134 24.3648 LDB: ============= START OF LOAD BALANCING ============== 37027.4 LDB: ============== END OF LOAD BALANCING =============== 37027.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37027.4 LDB: ============= START OF LOAD BALANCING ============== 37027.8 LDB: Largest compute 280 load 0.040010 is 13.3% of average load 0.300591 LDB: Average compute 0.011347 is 3.8% of average load 0.300591 LDB: TIME 37027.8 LOAD: AVG 0.300591 MAX 0.321441 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37027.8 LOAD: AVG 0.300591 MAX 0.321441 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37027.8 LOAD: AVG 0.300591 MAX 0.318141 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37027.8 LDB: =============== DONE WITH MIGRATION ================ 37027.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45295000 WRITING COORDINATES TO RESTART FILE AT STEP 45295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45295000 51.096 247.473 -208.268 247.473 -215.632 -296.282 -208.268 -296.282 51.6288 GPRESSURE: 45295000 139.848 108.381 -129.032 99.2601 -254.754 -432.308 -204.456 -229.955 39.9735 PRESSAVG: 45295000 -2.32524 24.8349 -76.1924 24.8349 8.99719 -9.03695 -76.1924 -9.03695 -26.0069 GPRESSAVG: 45295000 -1.69189 23.4232 -76.0213 23.3558 6.68053 -10.6477 -76.3916 -9.82149 -26.8126 TIMING: 45295000 CPU: 37026.5, 0.00908448/step Wall: 37026.5, 0.00908448/step, 11.8729 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45295000 1883.9110 10387.0451 6864.3816 93.6711 -67599.9626 -791.2661 0.0000 0.0000 21888.4965 -27273.7233 309.3174 -49162.2198 -27105.0054 309.6507 -37.6356 -24.9775 311157.2937 -6.4450 -7.2747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45295000 PRESSURE: 45295500 16.2061 224.378 325.039 224.378 -447.823 64.6022 325.039 64.6022 391.546 GPRESSURE: 45295500 -115.433 73.6135 386.997 249.216 -191.188 2.37664 268.263 196.362 340.94 PRESSAVG: 45295500 27.099 -4.30474 15.4353 -4.30474 -17.8327 60.1143 15.4353 60.1143 16.6744 GPRESSAVG: 45295500 26.7851 -5.12629 16.1102 -4.72153 -19.3283 59.511 13.6677 58.6217 16.2396 TIMING: 45295500 CPU: 37030.9, 0.00895999/step Wall: 37030.9, 0.00895998/step, 11.709 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45295500 1854.0541 10455.8378 6903.3418 90.0395 -67653.0521 -758.0238 0.0000 0.0000 21986.9508 -27120.8518 310.7087 -49107.8026 -26941.9110 311.0732 -13.3568 11.4397 310531.9387 8.6469 7.8988 PRESSURE: 45296000 -122.007 196.687 57.3297 196.687 -207.974 254.098 57.3297 254.098 -33.5974 GPRESSURE: 45296000 -55.5461 321.022 -69.7141 61.0532 -244.198 222.812 -0.45301 291.276 -66.4755 PRESSAVG: 45296000 11.7812 46.8873 22.6256 46.8873 2.25062 18.1165 22.6256 18.1165 12.2963 GPRESSAVG: 45296000 12.0343 44.9263 22.5964 45.5905 2.04653 17.5866 23.2249 20.6603 12.8045 TIMING: 45296000 CPU: 37035.4, 0.00888168/step Wall: 37035.4, 0.00888169/step, 11.6054 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45296000 1864.7371 10456.5858 6839.7052 81.8392 -67782.9819 -480.5916 0.0000 0.0000 21923.2023 -27097.5039 309.8078 -49020.7062 -26924.3724 311.2276 -121.1928 -122.0733 311969.1214 8.7760 8.9618 PRESSURE: 45296500 211.506 -210.455 84.0892 -210.455 1062.74 -11.194 84.0892 -11.194 255.232 GPRESSURE: 45296500 186.541 -140.013 110.405 -2.55855 930.104 14.9295 -125.824 -25.4909 398.853 PRESSAVG: 45296500 31.0637 70.3581 34.5893 70.3581 55.2437 14.4933 34.5893 14.4933 36.2021 GPRESSAVG: 45296500 32.5406 71.1835 32.0117 70.8688 54.5179 14.2048 34.5176 15.3384 34.4056 TIMING: 45296500 CPU: 37039.9, 0.00902482/step Wall: 37039.9, 0.00902482/step, 11.7912 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45296500 1810.6666 10306.8085 6809.7426 78.2690 -67562.7510 -645.0585 0.0000 0.0000 21882.8188 -27319.5041 309.2372 -49202.3229 -27139.7382 310.4512 509.8249 505.1658 309401.9017 40.8365 40.4880 LDB: ============= START OF LOAD BALANCING ============== 37041.8 LDB: ============== END OF LOAD BALANCING =============== 37041.8 LDB: =============== DONE WITH MIGRATION ================ 37041.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37042.2 LDB: Largest compute 2557 load 0.039468 is 13.1% of average load 0.301761 LDB: Average compute 0.011427 is 3.8% of average load 0.301761 LDB: TIME 37042.2 LOAD: AVG 0.301761 MAX 0.32317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37042.2 LOAD: AVG 0.301761 MAX 0.32317 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37042.2 LOAD: AVG 0.301761 MAX 0.319433 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37042.2 LDB: =============== DONE WITH MIGRATION ================ 37042.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45297000 -351.152 -61.7612 150.683 -61.7612 -66.6195 167.878 150.683 167.878 216.314 GPRESSURE: 45297000 -331.072 -98.9387 181.29 -99.0999 -98.6814 233.941 164.662 114.58 220.116 PRESSAVG: 45297000 18.3352 15.0474 23.311 15.0474 42.3278 -0.0171435 23.311 -0.0171435 7.92532 GPRESSAVG: 45297000 16.4279 16.5319 24.6481 13.5109 42.7151 0.17764 25.8678 -2.91178 8.39459 TIMING: 45297000 CPU: 37044.4, 0.00895462/step Wall: 37044.4, 0.00895462/step, 11.6982 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45297000 1874.9794 10245.5325 6871.9640 83.9468 -67724.9044 -443.6852 0.0000 0.0000 21994.6765 -27097.4905 310.8179 -49092.1669 -26925.4712 309.6672 -67.1528 -69.8791 311229.4488 22.8628 22.5125 PRESSURE: 45297500 220.757 151.151 309.573 151.151 -356.198 223.413 309.573 223.413 -92.6734 GPRESSURE: 45297500 231.674 183.774 197.622 -26.3456 -229.825 152.835 255.107 -117.526 -152.517 PRESSAVG: 45297500 18.9278 -5.31254 70.7661 -5.31254 1.18815 -14.3575 70.7661 -14.3575 -10.4083 GPRESSAVG: 45297500 18.5302 -4.8852 68.3284 -6.10603 2.03233 -14.9272 68.6986 -13.2622 -10.6507 TIMING: 45297500 CPU: 37048.9, 0.00903878/step Wall: 37048.9, 0.00903878/step, 11.8069 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45297500 1861.7472 10364.4275 6837.1693 94.9769 -67706.0257 -649.7597 0.0000 0.0000 21974.1781 -27223.2865 310.5282 -49197.4645 -27048.3162 309.9853 -76.0382 -50.2225 310857.8291 3.2359 3.3040 PRESSURE: 45298000 -108.969 424.768 -165.261 424.768 -289.944 158.687 -165.261 158.687 -248.059 GPRESSURE: 45298000 -120.022 352.983 -122.228 443.841 -225.423 287.9 27.8002 202.908 -232.954 PRESSAVG: 45298000 30.2791 41.0726 42.1498 41.0726 -57.1098 30.0012 42.1498 30.0012 5.30957 GPRESSAVG: 45298000 30.4392 39.6822 43.5222 40.8669 -56.5889 30.4065 41.4932 30.2229 4.09416 TIMING: 45298000 CPU: 37053.4, 0.00895545/step Wall: 37053.4, 0.00895545/step, 11.6968 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45298000 1854.3247 10431.8299 6848.5093 75.4596 -67740.9182 -679.3262 0.0000 0.0000 21915.5002 -27294.6206 309.6990 -49210.1208 -27130.5762 309.9029 -215.6576 -192.7996 311229.3161 -7.1737 -7.3518 LDB: ============= START OF LOAD BALANCING ============== 37056.2 LDB: ============== END OF LOAD BALANCING =============== 37056.2 LDB: =============== DONE WITH MIGRATION ================ 37056.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37056.6 LDB: Largest compute 280 load 0.041551 is 13.8% of average load 0.301281 LDB: Average compute 0.011376 is 3.8% of average load 0.301281 LDB: TIME 37056.6 LOAD: AVG 0.301281 MAX 0.325715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37056.6 LOAD: AVG 0.301281 MAX 0.325715 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37056.6 LOAD: AVG 0.301281 MAX 0.319247 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37056.6 LDB: =============== DONE WITH MIGRATION ================ 37056.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45298500 -48.8094 230.683 -94.0589 230.683 -351.264 -500.681 -94.0589 -500.681 -365.288 GPRESSURE: 45298500 -202.731 145.239 117.406 170.378 -279.702 -355.156 -292.407 -441.348 -232.842 PRESSAVG: 45298500 -80.4405 22.087 -44.9668 22.087 25.3693 20.2264 -44.9668 20.2264 -8.55183 GPRESSAVG: 45298500 -82.3197 22.1212 -44.4354 20.6366 25.742 18.7948 -45.8042 19.2191 -7.88027 TIMING: 45298500 CPU: 37057.8, 0.00894636/step Wall: 37057.8, 0.00894636/step, 11.6837 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45298500 1894.1330 10325.3885 6833.1489 84.0003 -68052.2818 -313.0507 0.0000 0.0000 21999.7951 -27228.8669 310.8902 -49228.6620 -27052.8703 310.6071 -255.1206 -238.4249 312096.8651 -21.2077 -21.4860 PRESSURE: 45299000 -285.108 -15.0636 315.688 -15.0636 -546.344 177.522 315.688 177.522 -173.718 GPRESSURE: 45299000 -176.676 4.32077 203.301 -122.076 -653.84 190.712 261.51 143.019 -116.884 PRESSAVG: 45299000 28.7814 41.4526 -42.6181 41.4526 -31.3931 20.8412 -42.6181 20.8412 -7.82588 GPRESSAVG: 45299000 28.6803 40.2028 -40.396 43.2349 -31.4051 22.0942 -41.2551 20.5145 -7.64077 TIMING: 45299000 CPU: 37062.3, 0.00890259/step Wall: 37062.3, 0.00890259/step, 11.6253 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45299000 1896.5776 10428.0218 6865.4508 86.7461 -67832.6977 -567.4079 0.0000 0.0000 21834.1547 -27289.1546 308.5495 -49123.3093 -27117.9740 310.1431 -335.0568 -315.8002 311557.4108 -3.4792 -3.4552 PRESSURE: 45299500 -216.142 46.9697 242.482 46.9697 338.457 186.536 242.482 186.536 76.5367 GPRESSURE: 45299500 -92.7998 274.115 378.651 37.379 390.538 129.824 283.304 361.456 -20.61 PRESSAVG: 45299500 -24.461 -7.6237 20.6718 -7.6237 22.2066 -48.8552 20.6718 -48.8552 35.4355 GPRESSAVG: 45299500 -24.0557 -8.58108 19.7658 -4.58737 23.3465 -49.5123 22.6254 -49.2355 34.0777 TIMING: 45299500 CPU: 37066.8, 0.00893784/step Wall: 37066.8, 0.00893784/step, 11.6701 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45299500 1909.7866 10465.9520 6845.3305 86.3189 -67703.4643 -633.9268 0.0000 0.0000 21757.9229 -27272.0803 307.4722 -49030.0032 -27111.2419 309.2264 66.2840 92.3760 310504.5306 11.0604 11.1229 LDB: ============= START OF LOAD BALANCING ============== 37070.5 LDB: ============== END OF LOAD BALANCING =============== 37070.5 LDB: =============== DONE WITH MIGRATION ================ 37070.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37070.8 LDB: Largest compute 121 load 0.040355 is 13.5% of average load 0.299802 LDB: Average compute 0.011330 is 3.8% of average load 0.299802 LDB: TIME 37070.8 LOAD: AVG 0.299802 MAX 0.325283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37070.8 LOAD: AVG 0.299802 MAX 0.325283 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37070.8 LOAD: AVG 0.299802 MAX 0.317327 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37070.8 LDB: =============== DONE WITH MIGRATION ================ 37070.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45300000 WRITING COORDINATES TO RESTART FILE AT STEP 45300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45300000 -315.143 -229.813 324.584 -229.813 -382.353 -45.3411 324.584 -45.3411 -517.684 GPRESSURE: 45300000 -228.805 -174.995 195.03 -361.77 -416.559 -148.143 316.132 92.0327 -525.148 PRESSAVG: 45300000 4.58489 -18.3903 -10.3053 -18.3903 -22.449 52.2254 -10.3053 52.2254 -11.6576 GPRESSAVG: 45300000 3.3436 -18.7619 -13.1135 -18.3512 -23.7137 52.7448 -11.92 53.0866 -11.8148 TIMING: 45300000 CPU: 37071.2, 0.00898997/step Wall: 37071.2, 0.00898996/step, 11.7369 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45300000 1900.4529 10437.9785 6834.8943 92.7983 -67562.8345 -692.7606 0.0000 0.0000 21805.9376 -27183.5336 308.1507 -48989.4712 -27012.9620 309.6475 -405.0599 -390.1704 311107.3976 -9.8405 -10.7283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45300000 PRESSURE: 45300500 635.679 64.0006 -179.025 64.0006 284.612 114.521 -179.025 114.521 228.904 GPRESSURE: 45300500 592.106 -96.0621 -244.486 103.261 382.979 19.4198 -45.0398 87.9106 248.054 PRESSAVG: 45300500 24.4401 -9.43414 -0.000205532 -9.43414 -12.8566 51.1935 -0.000205531 51.1935 17.1761 GPRESSAVG: 45300500 23.9937 -10.0538 0.813904 -11.0717 -11.6291 49.5568 0.345978 48.8539 17.3526 TIMING: 45300500 CPU: 37075.7, 0.00897332/step Wall: 37075.7, 0.00897333/step, 11.7139 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45300500 1832.3464 10262.2894 6871.8798 85.3877 -67758.3276 -306.7781 0.0000 0.0000 21881.7464 -27131.4558 309.2220 -49013.2023 -26966.1025 309.9137 383.0652 407.7132 311384.5104 9.5866 9.9057 PRESSURE: 45301000 111.253 252.307 38.8341 252.307 156.175 -154.041 38.8341 -154.041 304.453 GPRESSURE: 45301000 37.172 219.48 81.761 138.583 310.988 -145.531 -26.7339 -48.2719 311.833 PRESSAVG: 45301000 -20.998 6.77612 -48.3663 6.77612 18.809 99.9195 -48.3663 99.9195 -2.0997 GPRESSAVG: 45301000 -19.6821 6.51721 -48.8315 5.87713 17.942 101.885 -49.53 98.9202 -3.17963 TIMING: 45301000 CPU: 37080.2, 0.00891706/step Wall: 37080.2, 0.00891706/step, 11.6392 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45301000 1879.3178 10393.7617 6892.0395 80.4179 -67626.9041 -628.8833 0.0000 0.0000 22008.9402 -27001.3103 311.0194 -49010.2505 -26837.6427 310.5211 190.6271 219.9978 311105.2415 -1.4296 -1.6399 LDB: ============= START OF LOAD BALANCING ============== 37084.9 LDB: ============== END OF LOAD BALANCING =============== 37084.9 LDB: =============== DONE WITH MIGRATION ================ 37084.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37085.2 LDB: Largest compute 280 load 0.043924 is 14.6% of average load 0.300485 LDB: Average compute 0.011345 is 3.8% of average load 0.300485 LDB: TIME 37085.2 LOAD: AVG 0.300485 MAX 0.32689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37085.2 LOAD: AVG 0.300485 MAX 0.32689 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37085.2 LOAD: AVG 0.300485 MAX 0.318175 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37085.2 LDB: =============== DONE WITH MIGRATION ================ 37085.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45301500 -30.5599 -48.8185 76.4004 -48.8185 -431.535 -146.159 76.4004 -146.159 -59.2109 GPRESSURE: 45301500 -93.2736 -101.348 11.2634 -87.2981 -345.632 -360.372 44.8541 126.535 -112.487 PRESSAVG: 45301500 -51.4159 -26.634 -7.70797 -26.634 52.1931 -24.5491 -7.70797 -24.5491 -4.44256 GPRESSAVG: 45301500 -50.5145 -25.6629 -6.94237 -27.0701 50.7871 -25.1912 -8.51115 -22.7481 -5.37134 TIMING: 45301500 CPU: 37084.7, 0.00905996/step Wall: 37084.7, 0.00905996/step, 11.8245 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45301500 1872.9252 10305.5510 6864.0137 80.9461 -67882.3853 -479.5614 0.0000 0.0000 21931.8175 -27306.6932 309.9296 -49238.5107 -27133.3137 310.7426 -173.7687 -183.7977 311735.8038 -1.2218 -1.6996 PRESSURE: 45302000 62.6644 55.3093 107.647 55.3093 172.975 -200.789 107.647 -200.789 -205.704 GPRESSURE: 45302000 -65.7441 -29.8555 132.588 -3.45492 395.921 -64.7622 284.687 -185.567 -304.636 PRESSAVG: 45302000 -6.90323 -6.06016 -22.8911 -6.06016 84.3039 -46.7994 -22.8911 -46.7994 -34.8508 GPRESSAVG: 45302000 -8.23576 -6.86679 -23.3578 -4.4307 84.4453 -45.9752 -23.5017 -46.3861 -35.3602 TIMING: 45302000 CPU: 37089.2, 0.00894766/step Wall: 37089.2, 0.00894766/step, 11.6767 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45302000 1894.7406 10236.2839 6821.4921 68.0392 -67907.8336 -520.4111 0.0000 0.0000 21780.5806 -27627.1082 307.7924 -49407.6889 -27454.5879 309.0009 9.9783 8.5134 311164.0069 14.1833 13.6165 PRESSURE: 45302500 482.903 -99.2897 98.8868 -99.2897 191.248 -271.349 98.8868 -271.349 -138.877 GPRESSURE: 45302500 472.884 47.0114 247.762 -134.33 129.115 -396.384 -62.1894 -241.695 -63.052 PRESSAVG: 45302500 18.592 -42.2121 61.7317 -42.2121 12.932 -82.0688 61.7317 -82.0688 -8.45101 GPRESSAVG: 45302500 17.6911 -41.5122 61.0412 -41.3285 10.941 -82.7473 63.3855 -83.4861 -8.39357 TIMING: 45302500 CPU: 37093.7, 0.00894256/step Wall: 37093.7, 0.00894256/step, 11.6688 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45302500 1885.1591 10265.1154 6813.8381 86.8267 -67768.0150 -584.6410 0.0000 0.0000 21852.3642 -27449.3526 308.8068 -49301.7168 -27280.7739 307.9286 178.4245 179.6490 311129.7073 7.6910 6.7462 LDB: ============= START OF LOAD BALANCING ============== 37099.2 LDB: ============== END OF LOAD BALANCING =============== 37099.2 LDB: =============== DONE WITH MIGRATION ================ 37099.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37099.5 LDB: Largest compute 280 load 0.038170 is 12.7% of average load 0.300481 LDB: Average compute 0.011346 is 3.8% of average load 0.300481 LDB: TIME 37099.5 LOAD: AVG 0.300481 MAX 0.320601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37099.5 LOAD: AVG 0.300481 MAX 0.320601 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37099.5 LOAD: AVG 0.300481 MAX 0.317321 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37099.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37099.5 PRESSURE: 45303000 -270.96 139.345 -1.45043 139.345 278.004 -12.5526 -1.45043 -12.5526 -50.7451 GPRESSURE: 45303000 -231.439 -33.7782 -18.2404 -39.127 259.538 -82.8799 -66.3565 -52.3161 -68.8601 PRESSAVG: 45303000 -27.3967 9.84796 64.7184 9.84796 52.3276 -35.0054 64.7184 -35.0054 -26.0449 GPRESSAVG: 45303000 -27.2119 8.0212 63.7583 7.74681 50.4076 -33.6749 66.0287 -35.0722 -24.1792 TIMING: 45303000 CPU: 37098.1, 0.00890739/step Wall: 37098.1, 0.00890739/step, 11.6217 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45303000 1823.5872 10357.3347 6865.0300 78.2892 -67454.7552 -817.8484 0.0000 0.0000 21950.8388 -27197.5237 310.1984 -49148.3625 -27025.1008 308.4510 -14.5671 -13.5869 313229.0186 -0.3713 -0.3278 PRESSURE: 45303500 247.282 127.866 -226.465 127.866 -182.18 -71.9225 -226.465 -71.9225 30.0353 GPRESSURE: 45303500 255.331 309.057 -324.76 -13.1662 -295.103 -160.07 -113.651 -104.05 79.2438 PRESSAVG: 45303500 -50.8669 59.2848 37.4321 59.2848 90.1001 -0.76877 37.4321 -0.76877 7.30853 GPRESSAVG: 45303500 -51.6802 60.2113 37.6006 60.349 90.9457 0.764518 36.4933 1.81299 5.58647 TIMING: 45303500 CPU: 37102.6, 0.00888955/step Wall: 37102.6, 0.00888955/step, 11.5972 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45303500 1918.5068 10275.2140 6884.0951 88.6233 -67478.1308 -643.8614 0.0000 0.0000 22109.5477 -26846.0053 312.4412 -48955.5530 -26672.7720 310.9326 31.7125 13.1573 312179.7833 15.5139 14.9507 PRESSURE: 45304000 139.403 348.657 -57.1055 348.657 -44.7415 25.8843 -57.1055 25.8843 650.076 GPRESSURE: 45304000 112.174 120.119 -61.2216 343.292 17.9891 131.607 38.9104 45.9903 684.112 PRESSAVG: 45304000 -28.6904 10.8806 -40.9644 10.8806 20.7558 -37.2886 -40.9644 -37.2886 18.7599 GPRESSAVG: 45304000 -30.4715 11.7067 -42.0131 10.1303 23.0248 -38.4956 -42.0819 -36.584 18.1118 TIMING: 45304000 CPU: 37107, 0.00888491/step Wall: 37107, 0.00888491/step, 11.5899 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45304000 1804.8516 10367.1028 6915.5532 85.0464 -67646.9206 -622.4213 0.0000 0.0000 22097.2139 -26999.5739 312.2669 -49096.7878 -26820.3744 310.4031 248.2456 271.4252 311801.4039 3.6084 3.5550 PRESSURE: 45304500 70.0249 -52.0054 94.2581 -52.0054 -98.8603 274.477 94.2581 274.477 61.8214 GPRESSURE: 45304500 59.9844 -48.4299 213.581 26.6688 -128.063 125.718 -89.7052 313.48 198.261 PRESSAVG: 45304500 -15.9139 48.0653 3.32078 48.0653 -13.7822 -18.4739 3.32078 -18.4739 24.3023 GPRESSAVG: 45304500 -16.2232 46.8375 4.71954 50.7357 -13.9446 -18.9261 2.07594 -16.7658 25.0331 TIMING: 45304500 CPU: 37111.5, 0.00894618/step Wall: 37111.5, 0.00894618/step, 11.6686 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45304500 1898.1796 10365.2516 6876.0501 92.2924 -67582.6323 -777.9099 0.0000 0.0000 22108.5411 -27020.2274 312.4270 -49128.7685 -26842.4800 310.4765 10.9953 43.3941 311979.0529 -1.7979 -1.7116 LDB: ============= START OF LOAD BALANCING ============== 37113.4 LDB: ============== END OF LOAD BALANCING =============== 37113.4 LDB: =============== DONE WITH MIGRATION ================ 37113.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37113.8 LDB: Largest compute 280 load 0.040124 is 13.3% of average load 0.300611 LDB: Average compute 0.011368 is 3.8% of average load 0.300611 LDB: TIME 37113.8 LOAD: AVG 0.300611 MAX 0.318307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37113.8 LOAD: AVG 0.300611 MAX 0.318307 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37113.8 LOAD: AVG 0.300611 MAX 0.318307 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37113.8 LDB: =============== DONE WITH MIGRATION ================ 37113.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45305000 WRITING COORDINATES TO RESTART FILE AT STEP 45305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45305000 508.508 255.334 36.5838 255.334 -200.005 117.17 36.5838 117.17 262.006 GPRESSURE: 45305000 448.153 242.617 -57.1634 80.0998 -98.8199 35.5754 167.306 168.396 239.425 PRESSAVG: 45305000 -33.8434 45.0053 32.4836 45.0053 39.7078 25.4805 32.4836 25.4805 -11.5401 GPRESSAVG: 45305000 -33.0662 45.7756 33.1297 43.5962 41.6335 27.1832 32.7827 26.7743 -12.2588 TIMING: 45305000 CPU: 37116, 0.00906971/step Wall: 37116, 0.00906971/step, 11.8284 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45305000 1861.0549 10235.9100 6873.3341 100.4324 -67764.4865 -594.1481 0.0000 0.0000 21989.7314 -27298.1717 310.7480 -49287.9031 -27122.2525 311.4391 190.1697 196.2525 310820.8694 -1.8919 -1.2305 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45305000 PRESSURE: 45305500 -358.59 11.6704 8.10479 11.6704 126.824 122.377 8.10479 122.377 187.212 GPRESSURE: 45305500 -242.813 -18.9256 -9.52513 49.6927 236.613 171.794 -6.62079 -26.5302 89.3979 PRESSAVG: 45305500 32.5847 42.0822 82.0887 42.0822 -12.5207 -22.7011 82.0887 -22.7011 27.9064 GPRESSAVG: 45305500 31.6653 43.8084 81.7826 40.3238 -14.5516 -26.2147 79.4836 -22.8595 29.7546 TIMING: 45305500 CPU: 37120.5, 0.0090007/step Wall: 37120.5, 0.0090007/step, 11.7372 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45305500 1869.8586 10281.2005 6895.4720 84.1445 -67919.4716 -680.0989 0.0000 0.0000 21931.8463 -27537.0487 309.9300 -49468.8949 -27374.6881 308.8454 -14.8515 27.7326 309407.1253 15.9901 15.6228 PRESSURE: 45306000 601.025 189.717 97.1965 189.717 699.968 -27.6512 97.1965 -27.6512 -137.193 GPRESSURE: 45306000 610.074 243.891 -9.04482 60.5174 597.237 -56.6478 50.937 -107.982 16.0033 PRESSAVG: 45306000 8.16961 -12.6175 58.7715 -12.6175 -49.0435 75.6505 58.7715 75.6505 15.4234 GPRESSAVG: 45306000 9.80597 -13.8496 60.1772 -10.7015 -48.1927 77.5466 58.9348 75.8231 16.2944 TIMING: 45306000 CPU: 37125, 0.00898528/step Wall: 37125, 0.00898528/step, 11.7158 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45306000 1793.5494 10365.7921 6857.7802 102.3874 -68062.4131 -370.9088 0.0000 0.0000 21872.3980 -27441.4148 309.0899 -49313.8128 -27278.5774 308.7091 387.9332 407.7716 310096.0593 -8.4835 -7.3641 LDB: ============= START OF LOAD BALANCING ============== 37127.8 LDB: ============== END OF LOAD BALANCING =============== 37127.8 LDB: =============== DONE WITH MIGRATION ================ 37127.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37128.2 LDB: Largest compute 280 load 0.040388 is 13.4% of average load 0.301666 LDB: Average compute 0.011384 is 3.8% of average load 0.301666 LDB: TIME 37128.2 LOAD: AVG 0.301666 MAX 0.329171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37128.2 LOAD: AVG 0.301666 MAX 0.329171 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37128.2 LOAD: AVG 0.301666 MAX 0.318854 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37128.2 LDB: =============== DONE WITH MIGRATION ================ 37128.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45306500 350.891 0.807077 111.104 0.807077 581.018 -41.1762 111.104 -41.1762 69.4818 GPRESSURE: 45306500 523.573 -319.284 153.851 117.905 556.337 -133.284 -201.747 105.586 21.4968 PRESSAVG: 45306500 36.8223 -24.6521 -5.42835 -24.6521 -58.2411 -38.9813 -5.42835 -38.9813 -16.3205 GPRESSAVG: 45306500 37.9337 -27.475 -4.27609 -22.4442 -56.3316 -39.2322 -5.8783 -36.9712 -18.0448 TIMING: 45306500 CPU: 37129.5, 0.00898906/step Wall: 37129.5, 0.00898906/step, 11.7195 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45306500 1911.6302 10437.0819 6855.4466 81.2773 -67996.5139 -526.2747 0.0000 0.0000 21934.1658 -27303.1868 309.9628 -49237.3526 -27130.6489 309.1118 333.7968 367.1355 308689.1576 -12.5798 -12.1475 PRESSURE: 45307000 233.656 409.147 155.618 409.147 -51.3189 -172.198 155.618 -172.198 -744.913 GPRESSURE: 45307000 102.103 313.081 30.4804 289.615 -23.3579 -223.697 491.062 -66.5849 -651.08 PRESSAVG: 45307000 -51.8183 11.547 22.5244 11.547 51.9659 -43.9439 22.5244 -43.9439 -20.4563 GPRESSAVG: 45307000 -51.5779 10.7265 21.6814 12.2688 51.0452 -42.9432 23.6281 -44.4734 -20.1236 TIMING: 45307000 CPU: 37134, 0.00889636/step Wall: 37134, 0.00889636/step, 11.5974 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45307000 1903.3723 10339.2607 6847.4979 90.8253 -67505.2822 -749.7383 0.0000 0.0000 21962.3006 -27111.7636 310.3604 -49074.0643 -26936.3395 309.9117 -187.5251 -190.7782 310855.2578 -6.7696 -6.8855 PRESSURE: 45307500 622.793 306.25 -98.7974 306.25 744.401 -10.2171 -98.7974 -10.2171 -103.26 GPRESSURE: 45307500 634.694 223.034 -19.909 224.349 693.024 -124.015 -279.452 81.84 28.9282 PRESSAVG: 45307500 -45.4387 -9.64216 11.9313 -9.64216 71.1714 -91.3463 11.9313 -91.3463 -6.17684 GPRESSAVG: 45307500 -45.723 -11.0574 12.701 -8.0767 72.6253 -91.7545 11.1317 -91.3981 -5.95122 TIMING: 45307500 CPU: 37138.4, 0.00890722/step Wall: 37138.4, 0.00890722/step, 11.6103 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45307500 1870.8287 10312.0074 6816.8847 71.9728 -67748.3268 -593.7838 0.0000 0.0000 21996.5451 -27273.8719 310.8443 -49270.4170 -27093.1749 309.9540 421.3115 452.2152 311465.0999 6.5186 6.9837 LDB: ============= START OF LOAD BALANCING ============== 37142.1 LDB: ============== END OF LOAD BALANCING =============== 37142.1 LDB: =============== DONE WITH MIGRATION ================ 37142.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37142.5 LDB: Largest compute 117 load 0.040697 is 13.5% of average load 0.301572 LDB: Average compute 0.011403 is 3.8% of average load 0.301572 LDB: TIME 37142.5 LOAD: AVG 0.301572 MAX 0.325798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37142.5 LOAD: AVG 0.301572 MAX 0.325798 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37142.5 LOAD: AVG 0.301572 MAX 0.316871 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37142.5 LDB: =============== DONE WITH MIGRATION ================ 37142.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45308000 -550.196 -104.83 25.8036 -104.83 -323.262 -33.8731 25.8036 -33.8731 277.692 GPRESSURE: 45308000 -547.125 -207.584 -49.1808 -62.3096 -412.647 -121.118 -109.554 -53.5905 328.003 PRESSAVG: 45308000 1.82247 16.5461 19.5431 16.5461 -14.6653 -84.199 19.5431 -84.199 -1.04231 GPRESSAVG: 45308000 0.148861 18.8759 20.065 16.6231 -16.221 -85.5262 21.59 -82.2289 -0.784924 TIMING: 45308000 CPU: 37142.9, 0.00892777/step Wall: 37142.9, 0.00892777/step, 11.6359 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45308000 1842.7795 10295.6938 6908.6419 93.0359 -67508.1456 -678.9652 0.0000 0.0000 21837.7952 -27209.1646 308.6009 -49046.9598 -27033.4463 309.9005 -198.5886 -210.5897 312043.9806 -4.6284 -5.6190 PRESSURE: 45308500 -238.648 234.948 202.543 234.948 -522.352 -267.09 202.543 -267.09 622.653 GPRESSURE: 45308500 -252.337 99.5625 267.762 214.292 -339.241 -206.643 312.117 -296.031 437.385 PRESSAVG: 45308500 -36.152 2.61098 16.0505 2.61098 48.9554 -62.9332 16.0505 -62.9332 0.317684 GPRESSAVG: 45308500 -33.9208 2.25417 15.9382 0.0199595 46.4375 -62.6397 16.4823 -61.201 0.659202 TIMING: 45308500 CPU: 37147.4, 0.00896579/step Wall: 37147.4, 0.00896579/step, 11.6842 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45308500 1923.1763 10376.8328 6905.3384 83.1297 -67711.3806 -649.8917 0.0000 0.0000 21915.8794 -27156.9157 309.7044 -49072.7951 -26983.8285 310.1102 -46.1156 -51.3975 311840.4829 4.3737 4.3919 PRESSURE: 45309000 -371.45 452.009 92.3781 452.009 199.793 -293.747 92.3781 -293.747 -582.109 GPRESSURE: 45309000 -399.088 496.538 193.248 310.07 16.2587 -335.385 82.3089 -251.504 -337.514 PRESSAVG: 45309000 -75.1649 -10.6961 -35.4695 -10.6961 17.487 -54.628 -35.4695 -54.628 -28.2338 GPRESSAVG: 45309000 -73.0766 -9.32257 -34.0894 -9.92501 18.3581 -55.2483 -35.2026 -53.2365 -27.3039 TIMING: 45309000 CPU: 37151.8, 0.00890482/step Wall: 37151.8, 0.00890482/step, 11.6035 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45309000 1849.3333 10361.2599 6946.4591 76.8172 -67745.5800 -702.4951 0.0000 0.0000 22120.4409 -27093.7646 312.5951 -49214.2055 -26921.6947 310.7143 -251.2554 -240.1145 310316.2667 -28.6372 -27.3408 LDB: ============= START OF LOAD BALANCING ============== 37156.4 LDB: ============== END OF LOAD BALANCING =============== 37156.4 LDB: =============== DONE WITH MIGRATION ================ 37156.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37156.8 LDB: Largest compute 121 load 0.039110 is 13.0% of average load 0.301967 LDB: Average compute 0.011384 is 3.8% of average load 0.301967 LDB: TIME 37156.8 LOAD: AVG 0.301967 MAX 0.335096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37156.8 LOAD: AVG 0.301967 MAX 0.335096 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37156.8 LOAD: AVG 0.301967 MAX 0.319647 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37156.8 LDB: =============== DONE WITH MIGRATION ================ 37156.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45309500 -319.213 -195.006 102.005 -195.006 -532.923 370.807 102.005 370.807 256.004 GPRESSURE: 45309500 -301.56 -381.163 180.018 -213.998 -438.556 508.208 217.716 169.268 272.581 PRESSAVG: 45309500 -27.968 -17.318 -26.7955 -17.318 54.1018 -23.6899 -26.7955 -23.6899 -9.15483 GPRESSAVG: 45309500 -27.1205 -19.0921 -27.3368 -15.9747 53.3242 -23.7771 -26.6532 -26.2812 -7.4081 TIMING: 45309500 CPU: 37156.3, 0.0089268/step Wall: 37156.3, 0.0089268/step, 11.6309 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45309500 1869.7292 10327.9055 6866.4374 99.0095 -67720.5817 -659.3993 0.0000 0.0000 21935.9692 -27280.9301 309.9883 -49216.8994 -27106.2742 310.9295 -198.7103 -155.8450 310059.5446 5.6596 6.2652 WRITING COORDINATES TO DCD FILE AT STEP 45310000 WRITING COORDINATES TO RESTART FILE AT STEP 45310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45310000 -789.559 337.763 -187.516 337.763 -583.616 -420.225 -187.516 -420.225 88.2812 GPRESSURE: 45310000 -618.071 264.239 30.2928 323.344 -538.549 -434.765 -193.571 -467.28 -84.7633 PRESSAVG: 45310000 -49.8236 25.175 18.6194 25.175 54.0219 24.8398 18.6194 24.8398 -1.10227 GPRESSAVG: 45310000 -48.6489 23.9999 18.7989 26.1094 54.603 23.4983 16.8671 25.6273 -2.58678 TIMING: 45310000 CPU: 37160.7, 0.00894778/step Wall: 37160.7, 0.00894778/step, 11.657 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45310000 1890.8244 10378.2517 6876.3178 73.6458 -67902.4746 -573.9008 0.0000 0.0000 22086.9513 -27170.3844 312.1219 -49257.3357 -26995.1845 310.3928 -428.2979 -413.7943 311363.4949 1.0320 1.1224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45310000 PRESSURE: 45310500 92.9111 -155.302 -73.9759 -155.302 347.256 -52.5504 -73.9759 -52.5504 -40.0674 GPRESSURE: 45310500 217.261 -180.773 48.9334 -49.3258 297.7 11.5739 83.6126 38.1163 -29.5609 PRESSAVG: 45310500 5.64696 -10.1572 53.7913 -10.1572 19.6206 19.3687 53.7913 19.3687 4.51376 GPRESSAVG: 45310500 5.62653 -10.7876 52.2144 -11.9146 18.7977 20.2043 55.7912 17.1706 4.14905 TIMING: 45310500 CPU: 37165.2, 0.00892877/step Wall: 37165.2, 0.00892877/step, 11.631 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45310500 1810.7836 10214.3652 6887.9881 78.9555 -67600.5977 -741.8687 0.0000 0.0000 21982.1072 -27368.2668 310.6403 -49350.3740 -27192.9995 310.3343 133.3667 161.7998 309950.7431 9.9271 9.5244 LDB: ============= START OF LOAD BALANCING ============== 37170.7 LDB: ============== END OF LOAD BALANCING =============== 37170.7 LDB: =============== DONE WITH MIGRATION ================ 37170.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37171.1 LDB: Largest compute 120 load 0.038128 is 12.7% of average load 0.301276 LDB: Average compute 0.011404 is 3.8% of average load 0.301276 LDB: TIME 37171.1 LOAD: AVG 0.301276 MAX 0.326995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37171.1 LOAD: AVG 0.301276 MAX 0.326995 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37171.1 LOAD: AVG 0.301276 MAX 0.31837 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37171.1 LDB: =============== DONE WITH MIGRATION ================ 37171.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45311000 663.944 -111.475 106.344 -111.475 75.0018 110.872 106.344 110.872 -340.518 GPRESSURE: 45311000 664.584 11.8308 77.041 -47.0999 0.935835 164.243 178.441 93.6357 -250.144 PRESSAVG: 45311000 1.28936 40.8727 -26.9625 40.8727 24.0463 -23.73 -26.9625 -23.73 0.100953 GPRESSAVG: 45311000 1.72679 41.3124 -26.2476 40.2683 24.1147 -22.2039 -28.2477 -24.4284 -0.288109 TIMING: 45311000 CPU: 37169.7, 0.00894285/step Wall: 37169.7, 0.00894285/step, 11.6481 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45311000 1855.9112 10497.0053 6886.9557 82.8802 -67477.5522 -725.8550 0.0000 0.0000 21637.6732 -27242.9815 305.7729 -48880.6548 -27082.3722 310.0469 132.8092 138.4589 310345.2870 8.4789 8.5178 PRESSURE: 45311500 375.771 -133.937 513.775 -133.937 50.5833 166.653 513.775 166.653 -1.91576 GPRESSURE: 45311500 339.7 -83.5293 579.771 77.9347 145.906 271.377 485.764 106.149 28.7853 PRESSAVG: 45311500 -68.8486 29.4721 -48.04 29.4721 -0.829605 -10.4677 -48.04 -10.4677 -1.17188 GPRESSAVG: 45311500 -67.0897 28.1506 -46.5811 29.5427 -3.33082 -11.9601 -49.7144 -8.71752 -1.43301 TIMING: 45311500 CPU: 37174.2, 0.00895596/step Wall: 37174.2, 0.00895596/step, 11.6639 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45311500 1814.1825 10389.5879 6899.3575 88.0188 -67817.3578 -507.6714 0.0000 0.0000 21926.6395 -27207.2430 309.8564 -49133.8826 -27041.8386 309.8376 141.4795 171.4639 311172.9792 -23.6167 -23.9512 PRESSURE: 45312000 207.614 -258.392 270.318 -258.392 -893.66 294.66 270.318 294.66 69.6991 GPRESSURE: 45312000 120.555 -264.992 200.128 -129.683 -632.548 280.915 285.645 8.0838 -34.2381 PRESSAVG: 45312000 38.6272 43.1821 29.0068 43.1821 -2.35425 8.02315 29.0068 8.02315 18.9791 GPRESSAVG: 45312000 37.9415 43.6849 27.5884 44.5146 -2.30531 7.42268 29.926 7.46266 19.579 TIMING: 45312000 CPU: 37178.6, 0.00886802/step Wall: 37178.6, 0.00886802/step, 11.5481 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45312000 1824.3528 10345.3908 6907.4428 100.1712 -67681.9977 -695.4540 0.0000 0.0000 21918.3395 -27281.7546 309.7391 -49200.0941 -27095.4124 310.1527 -205.4493 -182.0773 312027.3313 18.4174 18.4051 PRESSURE: 45312500 -643.562 408.981 142.765 408.981 469.083 135.748 142.765 135.748 158.703 GPRESSURE: 45312500 -486.943 491.281 63.7003 315.367 487.133 22.9664 272.641 129.429 95.1599 PRESSAVG: 45312500 -1.88964 -11.7939 3.20555 -11.7939 -4.81558 56.2222 3.20555 56.2222 15.6796 GPRESSAVG: 45312500 -1.1357 -13.5288 4.99824 -12.9554 -2.56741 57.0504 5.74724 57.1475 15.6541 TIMING: 45312500 CPU: 37183, 0.00888482/step Wall: 37183, 0.00888482/step, 11.5688 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45312500 1880.5712 10328.8936 6930.3730 78.4253 -68021.6183 -518.2512 0.0000 0.0000 22123.6527 -27197.9537 312.6405 -49321.6064 -27025.9521 309.4564 -5.2587 31.7834 309950.9025 2.9915 3.9837 LDB: ============= START OF LOAD BALANCING ============== 37185 LDB: ============== END OF LOAD BALANCING =============== 37185 LDB: =============== DONE WITH MIGRATION ================ 37185 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37185.3 LDB: Largest compute 280 load 0.040702 is 13.5% of average load 0.301484 LDB: Average compute 0.011388 is 3.8% of average load 0.301484 LDB: TIME 37185.3 LOAD: AVG 0.301484 MAX 0.329789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37185.3 LOAD: AVG 0.301484 MAX 0.329789 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37185.3 LOAD: AVG 0.301484 MAX 0.319399 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37185.3 LDB: =============== DONE WITH MIGRATION ================ 37185.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45313000 -454.473 -145.58 -269.485 -145.58 -80.3156 -50.0148 -269.485 -50.0148 190.093 GPRESSURE: 45313000 -363.767 -55.5444 -349.183 -126.871 75.8637 -120.574 -231.039 -202.276 -5.25194 PRESSAVG: 45313000 63.9676 -8.31234 -35.5886 -8.31234 -17.4889 -63.0715 -35.5886 -63.0715 31.9862 GPRESSAVG: 45313000 66.0136 -8.82179 -36 -9.87294 -19.3597 -62.0642 -37.3791 -63.4945 33.5672 TIMING: 45313000 CPU: 37187.5, 0.00894739/step Wall: 37187.5, 0.00894739/step, 11.649 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45313000 1912.7622 10437.6812 6871.8680 81.4323 -67831.9623 -517.0362 0.0000 0.0000 21884.7856 -27160.4692 309.2650 -49045.2548 -26990.1049 311.0068 -114.8988 -97.7183 310867.6223 26.1550 26.7403 PRESSURE: 45313500 134.454 -41.6258 -83.2111 -41.6258 591.974 -255.938 -83.2111 -255.938 743.778 GPRESSURE: 45313500 179.136 167.851 -197.922 103.9 593.825 -159.175 -12.4882 -213.856 688.129 PRESSAVG: 45313500 3.16069 17.1562 -30.4743 17.1562 -44.854 16.8274 -30.4743 16.8274 2.42539 GPRESSAVG: 45313500 3.46158 16.7526 -29.7417 18.5856 -43.449 18.147 -31.4899 17.8341 2.9773 TIMING: 45313500 CPU: 37192, 0.0089085/step Wall: 37192, 0.0089085/step, 11.5971 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45313500 1834.3350 10306.8237 6825.4706 87.7777 -67757.4240 -616.4021 0.0000 0.0000 21869.3612 -27450.0579 309.0470 -49319.4191 -27275.7510 309.5604 490.0687 487.0298 311035.1450 -13.0893 -12.3367 PRESSURE: 45314000 -20.7982 189.016 118.037 189.016 -140.641 -321.6 118.037 -321.6 460.81 GPRESSURE: 45314000 60.8606 296.617 246.773 195.18 -40.6425 -399.725 -45.5805 -232.784 273.95 PRESSAVG: 45314000 -0.227197 28.1929 58.9887 28.1929 43.1732 -8.18487 58.9887 -8.18486 -11.8118 GPRESSAVG: 45314000 -1.39306 28.6757 60.6757 28.121 45.1544 -8.22998 57.9985 -9.40166 -12.3448 TIMING: 45314000 CPU: 37196.4, 0.00886209/step Wall: 37196.4, 0.00886209/step, 11.5355 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45314000 1906.2107 10376.6486 6867.3577 78.0010 -67584.4887 -788.2136 0.0000 0.0000 21802.9868 -27341.4975 308.1090 -49144.4843 -27168.5254 309.5382 99.7900 98.0562 311154.0871 10.3781 10.4722 LDB: ============= START OF LOAD BALANCING ============== 37199.2 LDB: ============== END OF LOAD BALANCING =============== 37199.2 LDB: =============== DONE WITH MIGRATION ================ 37199.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37199.6 LDB: Largest compute 117 load 0.036916 is 12.2% of average load 0.301385 LDB: Average compute 0.011396 is 3.8% of average load 0.301385 LDB: TIME 37199.6 LOAD: AVG 0.301385 MAX 0.332761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37199.6 LOAD: AVG 0.301385 MAX 0.332761 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37199.6 LOAD: AVG 0.301385 MAX 0.319432 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37199.6 LDB: =============== DONE WITH MIGRATION ================ 37199.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45314500 -390.079 -297.118 343.346 -297.118 223.959 -434.926 343.346 -434.926 52.0602 GPRESSURE: 45314500 -350.227 -369.876 225.173 -342.897 313.919 -430.835 353.037 -211.484 -25.2317 PRESSAVG: 45314500 -24.4441 -50.0662 52.2924 -50.0662 48.9586 -22.3877 52.2924 -22.3877 -27.4243 GPRESSAVG: 45314500 -21.9735 -48.1639 53.2484 -53.0361 49.848 -23.7286 48.1219 -22.9362 -29.0492 TIMING: 45314500 CPU: 37200.9, 0.00896109/step Wall: 37200.9, 0.00896109/step, 11.6631 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45314500 1846.7755 10341.3824 6855.9269 80.4836 -67586.5539 -709.9865 0.0000 0.0000 21830.7307 -27341.2413 308.5011 -49171.9720 -27168.2004 309.2647 -38.0201 -20.5131 310652.3848 -0.9699 -0.3916 WRITING COORDINATES TO DCD FILE AT STEP 45315000 WRITING COORDINATES TO RESTART FILE AT STEP 45315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45315000 321.322 176.865 139.34 176.865 -22.1316 32.6871 139.34 32.6871 -12.892 GPRESSURE: 45315000 293.837 35.0676 169.936 111.575 -39.3278 -51.4473 31.858 -16.9492 118.423 PRESSAVG: 45315000 -0.438006 -61.8772 44.9243 -61.8772 4.61138 -13.0474 44.9243 -13.0474 -4.90419 GPRESSAVG: 45315000 -1.59956 -61.5474 44.484 -62.401 5.28657 -13.586 46.82 -14.5889 -4.97222 TIMING: 45315000 CPU: 37205.3, 0.00890327/step Wall: 37205.3, 0.00890327/step, 11.5866 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45315000 1882.7087 10307.1044 6839.1263 83.0857 -67754.9072 -661.5613 0.0000 0.0000 22027.6267 -27276.8167 311.2835 -49304.4434 -27087.9077 308.7383 95.4328 124.3107 310227.0089 -0.2436 -0.4284 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45315000 PRESSURE: 45315500 -204.32 586.885 143.497 586.885 195.037 -160.777 143.497 -160.777 -404.356 GPRESSURE: 45315500 -238.947 522.631 117.836 620.556 187.55 -6.58962 73.1598 -302.743 -292.694 PRESSAVG: 45315500 42.1937 -9.07357 -46.7866 -9.07357 -56.8038 -25.2037 -46.7866 -25.2037 -9.66661 GPRESSAVG: 45315500 40.9481 -7.61638 -47.0328 -8.69269 -56.1755 -23.3265 -45.0129 -26.3283 -10.2407 TIMING: 45315500 CPU: 37209.8, 0.00895223/step Wall: 37209.8, 0.00895223/step, 11.6491 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45315500 1862.3681 10270.9151 6869.4881 82.7065 -67754.9606 -569.5725 0.0000 0.0000 21695.0351 -27544.0202 306.5835 -49239.0553 -27374.6941 309.1991 -137.8799 -114.6968 311454.4898 -8.0922 -8.4894 LDB: ============= START OF LOAD BALANCING ============== 37213.5 LDB: ============== END OF LOAD BALANCING =============== 37213.5 LDB: =============== DONE WITH MIGRATION ================ 37213.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37213.9 LDB: Largest compute 280 load 0.038423 is 12.8% of average load 0.300905 LDB: Average compute 0.011323 is 3.8% of average load 0.300905 LDB: TIME 37213.9 LOAD: AVG 0.300905 MAX 0.326571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37213.9 LOAD: AVG 0.300905 MAX 0.326571 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37213.9 LOAD: AVG 0.300905 MAX 0.318549 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37213.9 LDB: =============== DONE WITH MIGRATION ================ 37213.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45316000 -69.0075 214.06 -15.6577 214.06 86.389 343.412 -15.6577 343.412 -520.038 GPRESSURE: 45316000 -295.851 23.029 81.3343 104.027 153.934 215.93 -94.0256 199.648 -346.297 PRESSAVG: 45316000 24.7496 67.2784 -3.67148 67.2784 -86.2094 -41.085 -3.67148 -41.085 -15.2691 GPRESSAVG: 45316000 24.1365 67.1187 -0.0222805 66.0465 -85.7204 -42.8806 -3.78801 -38.7297 -15.8866 TIMING: 45316000 CPU: 37214.2, 0.00889551/step Wall: 37214.2, 0.00889551/step, 11.5741 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45316000 1920.2342 10311.0987 6839.9698 81.1010 -67978.0708 -349.3351 0.0000 0.0000 21919.4243 -27255.5779 309.7545 -49175.0022 -27082.8244 308.7614 -167.5521 -162.7377 311067.1939 -25.5763 -25.8235 PRESSURE: 45316500 234.78 -232.914 -101.295 -232.914 -213.19 138.758 -101.295 138.758 206.718 GPRESSURE: 45316500 226.099 -222.091 -122.575 2.54805 -135.091 122.028 -59.8464 163.47 122.889 PRESSAVG: 45316500 21.7461 34.6835 -66.2234 34.6835 21.6427 -42.0794 -66.2234 -42.0794 -29.6731 GPRESSAVG: 45316500 20.9475 31.8041 -67.6332 35.2261 23.4704 -41.4195 -66.2043 -44.8325 -29.3026 TIMING: 45316500 CPU: 37218.7, 0.00885971/step Wall: 37218.7, 0.00885971/step, 11.5262 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45316500 1902.1488 10362.2437 6889.1329 91.3256 -67816.1448 -595.6064 0.0000 0.0000 21982.2230 -27184.6772 310.6419 -49166.9002 -27010.5089 310.8231 76.1026 71.2988 310324.8053 4.5719 5.0385 PRESSURE: 45317000 98.8452 -94.1953 337.269 -94.1953 -421.989 160.289 337.269 160.289 -391.247 GPRESSURE: 45317000 85.2357 93.9373 405.164 233.152 -343.76 46.6927 207.635 202.345 -422.91 PRESSAVG: 45317000 19.2051 44.2612 -142.37 44.2612 15.8612 29.3839 -142.37 29.3839 -15.5085 GPRESSAVG: 45317000 18.2685 45.3125 -139.985 44.611 14.6936 31.6638 -143.601 28.3507 -16.2787 TIMING: 45317000 CPU: 37223.1, 0.00888443/step Wall: 37223.1, 0.00888443/step, 11.5572 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45317000 1879.5074 10393.2265 6872.9208 87.8483 -67778.1116 -465.9699 0.0000 0.0000 22058.3849 -26952.1936 311.7182 -49010.5786 -26770.0326 310.7029 -238.1304 -227.1449 311830.3632 6.5193 5.5611 LDB: ============= START OF LOAD BALANCING ============== 37227.7 LDB: ============== END OF LOAD BALANCING =============== 37227.7 LDB: =============== DONE WITH MIGRATION ================ 37227.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37228.1 LDB: Largest compute 280 load 0.040007 is 13.3% of average load 0.300948 LDB: Average compute 0.011369 is 3.8% of average load 0.300948 LDB: TIME 37228.1 LOAD: AVG 0.300948 MAX 0.324701 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37228.1 LOAD: AVG 0.300948 MAX 0.324701 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37228.1 LOAD: AVG 0.300948 MAX 0.318127 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37228.1 LDB: =============== DONE WITH MIGRATION ================ 37228.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45317500 -42.464 14.4683 174.901 14.4683 0.800587 -426.264 174.901 -426.264 -856.52 GPRESSURE: 45317500 9.91002 -204.974 302.975 112.243 34.2421 -438.469 -86.124 -287.898 -839.517 PRESSAVG: 45317500 -0.202572 51.8643 20.676 51.8643 23.208 -34.3483 20.676 -34.3483 -22.392 GPRESSAVG: 45317500 0.237483 50.8673 19.2051 51.3203 23.0758 -35.5312 20.5885 -35.5214 -23.7017 TIMING: 45317500 CPU: 37227.6, 0.00888838/step Wall: 37227.6, 0.00888838/step, 11.5611 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45317500 1879.7258 10440.8565 6858.0214 85.4511 -67656.8535 -635.4804 0.0000 0.0000 21826.8955 -27201.3836 308.4469 -49028.2791 -27035.4149 310.8699 -299.3943 -265.1215 309886.3695 0.2045 -0.1295 PRESSURE: 45318000 -267.337 -98.9368 -484.758 -98.9368 201.608 127.477 -484.758 127.477 -714.001 GPRESSURE: 45318000 -245.545 -139.073 -418.555 70.9383 176.981 67.9527 -375.576 99.0333 -708.929 PRESSAVG: 45318000 -30.8217 -39.5798 -1.08931 -39.5798 42.8721 18.5436 -1.08931 18.5436 -12.9919 GPRESSAVG: 45318000 -33.045 -39.8116 1.69176 -39.568 43.801 19.3549 -1.56197 17.5804 -11.5652 TIMING: 45318000 CPU: 37232, 0.0089145/step Wall: 37232, 0.0089145/step, 11.5938 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45318000 1925.2557 10414.2817 6832.7307 77.7537 -67597.4462 -866.0207 0.0000 0.0000 22019.9348 -27193.5103 311.1748 -49213.4451 -27019.1807 310.5363 -259.9099 -259.1644 309941.8006 -0.3138 -0.2697 PRESSURE: 45318500 -161.258 18.6419 112.418 18.6419 -443.03 -193.593 112.418 -193.593 243.008 GPRESSURE: 45318500 -179.545 -119.979 84.7319 -21.172 -360.627 -177.595 9.01614 -419.119 233.13 PRESSAVG: 45318500 18.96 -11.6805 4.01548 -11.6805 35.2886 -8.76972 4.01548 -8.76972 24.9975 GPRESSAVG: 45318500 21.4201 -11.6407 1.71951 -11.068 34.6246 -9.24026 1.93528 -8.45832 23.4554 TIMING: 45318500 CPU: 37236.5, 0.00886768/step Wall: 37236.5, 0.00886768/step, 11.5317 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45318500 1822.4064 10219.2700 6858.0703 75.9900 -67854.4640 -395.9890 0.0000 0.0000 21972.9222 -27301.7940 310.5105 -49274.7162 -27121.6039 310.0456 -120.4268 -102.3473 311396.0276 26.4154 26.5000 LDB: ============= START OF LOAD BALANCING ============== 37241.9 LDB: ============== END OF LOAD BALANCING =============== 37241.9 LDB: =============== DONE WITH MIGRATION ================ 37241.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37242.3 LDB: Largest compute 2556 load 0.038015 is 12.7% of average load 0.300432 LDB: Average compute 0.011344 is 3.8% of average load 0.300432 LDB: TIME 37242.3 LOAD: AVG 0.300432 MAX 0.321573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37242.3 LOAD: AVG 0.300432 MAX 0.321573 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37242.3 LOAD: AVG 0.300432 MAX 0.317858 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37242.3 LDB: =============== DONE WITH MIGRATION ================ 37242.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45319000 208.864 272.185 -222.619 272.185 805.62 53.4228 -222.619 53.4228 124.586 GPRESSURE: 45319000 132.457 312.459 -188.7 249.529 736.827 207.465 -272.424 -95.5948 346.091 PRESSAVG: 45319000 -36.7835 1.10079 -40.0073 1.10079 20.0292 -33.8581 -40.0073 -33.8581 15.8124 GPRESSAVG: 45319000 -38.5487 2.53675 -39.4452 0.00537293 21.2145 -34.1544 -39.6294 -32.6898 15.4875 TIMING: 45319000 CPU: 37240.9, 0.00888404/step Wall: 37240.9, 0.00888404/step, 11.5517 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45319000 1836.8666 10285.0582 6921.1941 81.2274 -67819.8159 -356.4689 0.0000 0.0000 21992.7750 -27059.1636 310.7910 -49051.9386 -26889.2247 310.7338 379.6898 405.1250 311709.0473 -0.3140 -0.6156 PRESSURE: 45319500 -118.135 -270.095 -73.4786 -270.095 -17.8277 78.8769 -73.4786 78.8769 785.316 GPRESSURE: 45319500 31.5209 -196.398 -40.5546 -163.703 -12.1898 151.598 -114.807 -80.3367 737.411 PRESSAVG: 45319500 -7.26304 37.0887 -69.7171 37.0887 30.5834 51.7916 -69.7171 51.7916 -3.94591 GPRESSAVG: 45319500 -3.25328 38.3604 -67.2945 38.6257 28.7838 50.1628 -68.8567 53.4782 -4.12848 TIMING: 45319500 CPU: 37245.3, 0.00885113/step Wall: 37245.3, 0.00885113/step, 11.5077 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45319500 1827.6590 10265.9229 6869.8957 76.6338 -67851.0738 -478.9567 0.0000 0.0000 21967.1722 -27322.7469 310.4292 -49289.9191 -27140.7908 310.8665 216.4512 252.2475 310582.7426 6.4581 7.1340 WRITING COORDINATES TO DCD FILE AT STEP 45320000 WRITING COORDINATES TO RESTART FILE AT STEP 45320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45320000 150.841 -184.758 -80.2702 -184.758 -614.075 0.880736 -80.2702 0.880736 723.897 GPRESSURE: 45320000 140.09 -196.328 -132.053 -252.037 -574.847 -29.2779 11.9204 -242.692 718.385 PRESSAVG: 45320000 -26.5 31.5116 9.29159 31.5116 30.0787 40.9412 9.29159 40.9412 5.45268 GPRESSAVG: 45320000 -27.5312 33.3572 9.78578 27.8622 30.574 41.6651 10.3724 41.0613 4.86885 TIMING: 45320000 CPU: 37249.8, 0.00889282/step Wall: 37249.8, 0.00889282/step, 11.5607 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45320000 1859.9759 10240.1930 6832.4326 82.7002 -67541.9160 -580.8049 0.0000 0.0000 22160.9409 -26946.4782 313.1674 -49107.4192 -26764.9739 310.2017 86.8875 94.5425 312866.5832 3.0105 2.6372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45320000 PRESSURE: 45320500 -649.693 154.091 -21.8802 154.091 -204.945 380.237 -21.8802 380.237 -612.694 GPRESSURE: 45320500 -603.18 117.982 135.614 159.365 -196.51 357.737 5.78281 325.826 -593.498 PRESSAVG: 45320500 -9.3914 -51.4295 6.57013 -51.4295 -2.07666 42.8065 6.57013 42.8065 19.0429 GPRESSAVG: 45320500 -9.5157 -52.983 7.01025 -48.9732 -1.69726 40.5642 4.46762 39.7552 19.7061 TIMING: 45320500 CPU: 37254.2, 0.00892309/step Wall: 37254.2, 0.00892309/step, 11.5988 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45320500 1860.0033 10375.7566 6892.7198 87.9304 -67622.1289 -732.9764 0.0000 0.0000 22106.9619 -27031.7333 312.4046 -49138.6951 -26854.6069 312.1843 -489.1105 -464.3957 311188.1780 2.5249 2.8310 LDB: ============= START OF LOAD BALANCING ============== 37256.2 LDB: ============== END OF LOAD BALANCING =============== 37256.2 LDB: =============== DONE WITH MIGRATION ================ 37256.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37256.5 LDB: Largest compute 280 load 0.037650 is 12.5% of average load 0.300688 LDB: Average compute 0.011368 is 3.8% of average load 0.300688 LDB: TIME 37256.5 LOAD: AVG 0.300688 MAX 0.327272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37256.5 LOAD: AVG 0.300688 MAX 0.327272 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37256.5 LOAD: AVG 0.300688 MAX 0.318407 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37256.5 LDB: =============== DONE WITH MIGRATION ================ 37256.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45321000 -80.5216 -57.7295 111.213 -57.7295 -544.949 176.432 111.213 176.432 -857.653 GPRESSURE: 45321000 -118.078 -253.773 53.7422 -133.053 -487.506 266.035 152.876 309.545 -791.914 PRESSAVG: 45321000 -45.4092 22.183 -66.3456 22.183 29.4126 95.4829 -66.3456 95.4829 -2.86615 GPRESSAVG: 45321000 -48.1161 22.9046 -64.6903 21.484 29.6469 96.5975 -66.8799 97.1672 -5.84276 TIMING: 45321000 CPU: 37258.7, 0.00893383/step Wall: 37258.7, 0.00893383/step, 11.6115 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45321000 1881.9981 10326.7758 6888.8795 88.1648 -67446.3702 -814.7759 0.0000 0.0000 21791.6940 -27283.6340 307.9494 -49075.3279 -27112.5853 310.8040 -494.3746 -465.8327 310998.3694 -6.2876 -8.1040 PRESSURE: 45321500 -86.5185 61.452 58.9812 61.452 -670.838 -304.473 58.9812 -304.473 -597.3 GPRESSURE: 45321500 -130.301 -294.181 74.7103 355.008 -470.168 -163.053 20.1734 -280.022 -652.198 PRESSAVG: 45321500 -1.61229 14.3103 -15.6762 14.3103 0.949819 61.5677 -15.6762 61.5677 5.8444 GPRESSAVG: 45321500 -3.53002 12.0064 -15.6282 16.3514 2.21655 61.4773 -18.5183 62.8741 7.97974 TIMING: 45321500 CPU: 37263.2, 0.0089914/step Wall: 37263.2, 0.0089914/step, 11.6851 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45321500 1911.5448 10445.3640 6860.8116 77.7623 -68013.4142 -529.5494 0.0000 0.0000 22206.1694 -27041.3116 313.8066 -49247.4810 -26856.3022 311.9547 -451.5523 -417.5555 310647.5940 1.7273 2.2221 PRESSURE: 45322000 197.921 -342.989 94.6011 -342.989 354.63 338.162 94.6011 338.162 739.032 GPRESSURE: 45322000 379.66 -240.133 131.164 -356.155 306.306 302.76 132.219 198.349 698.554 PRESSAVG: 45322000 0.753526 -78.4508 -10.4449 -78.4508 3.83519 -9.9101 -10.4449 -9.9101 11.5686 GPRESSAVG: 45322000 1.73621 -76.5683 -9.71016 -79.879 3.59691 -10.8155 -9.6596 -7.40524 12.577 TIMING: 45322000 CPU: 37267.7, 0.00892746/step Wall: 37267.7, 0.00892746/step, 11.6007 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45322000 1819.1732 10314.4144 6841.1157 100.4595 -67834.8469 -493.3788 0.0000 0.0000 21987.1804 -27265.8826 310.7119 -49253.0630 -27085.7027 310.8877 430.5278 461.5064 310789.1359 5.3858 5.9700 LDB: ============= START OF LOAD BALANCING ============== 37270.5 LDB: ============== END OF LOAD BALANCING =============== 37270.5 LDB: =============== DONE WITH MIGRATION ================ 37270.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37270.9 LDB: Largest compute 2559 load 0.040025 is 13.2% of average load 0.302722 LDB: Average compute 0.011388 is 3.8% of average load 0.302722 LDB: TIME 37270.9 LOAD: AVG 0.302722 MAX 0.3205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37270.9 LOAD: AVG 0.302722 MAX 0.3205 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37270.9 LOAD: AVG 0.302722 MAX 0.3205 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37270.9 LDB: =============== DONE WITH MIGRATION ================ 37270.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45322500 -73.7989 -301.04 100.618 -301.04 87.405 -342.069 100.618 -342.069 -311.886 GPRESSURE: 45322500 49.454 -193.056 14.5271 -198.787 26.5767 -212.086 39.7175 -340.329 -267.307 PRESSAVG: 45322500 60.7043 -68.2097 11.7757 -68.2097 -49.7469 4.078 11.7757 4.078 -3.53726 GPRESSAVG: 45322500 61.2755 -67.6134 12.0071 -68.1838 -49.0219 3.97874 10.5378 2.95077 -3.06039 TIMING: 45322500 CPU: 37272.1, 0.00896228/step Wall: 37272.1, 0.00896228/step, 11.6447 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45322500 1873.0598 10423.6272 6851.9450 89.2057 -67764.5439 -655.9729 0.0000 0.0000 21813.8798 -27368.7993 308.2630 -49182.6791 -27199.8114 309.0817 -99.4266 -63.7588 310600.8492 2.4734 3.0644 PRESSURE: 45323000 -669.383 -450.292 -94.4642 -450.292 244.495 67.4798 -94.4642 67.4798 186.706 GPRESSURE: 45323000 -453.186 -425.804 -188.74 -446.531 153.868 34.4988 -54.3653 142.692 78.2445 PRESSAVG: 45323000 13.6444 -56.9422 38.654 -56.9422 24.6113 6.57431 38.654 6.57431 7.95287 GPRESSAVG: 45323000 12.8797 -55.652 39.9689 -56.4008 24.3617 7.47212 39.2071 6.36182 8.14859 TIMING: 45323000 CPU: 37276.6, 0.00889552/step Wall: 37276.6, 0.00889552/step, 11.5568 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45323000 1880.9587 10406.0397 6886.5279 84.5972 -67892.7401 -642.4802 0.0000 0.0000 21971.6605 -27305.4364 310.4926 -49277.0969 -27132.5283 309.2785 -79.3938 -73.6912 310151.7705 15.4029 15.1300 PRESSURE: 45323500 99.7886 -145.195 359.858 -145.195 95.2642 386.442 359.858 386.442 172.972 GPRESSURE: 45323500 163.578 -351.468 355.183 -143.645 82.273 240.088 253.819 316.073 228.345 PRESSAVG: 45323500 -66.4522 -29.705 -0.462633 -29.705 23.5007 -4.79149 -0.462633 -4.79149 2.37481 GPRESSAVG: 45323500 -65.0847 -29.1836 0.211732 -30.3933 23.1876 -4.73385 -0.31309 -2.9648 0.437078 TIMING: 45323500 CPU: 37281.1, 0.00896973/step Wall: 37281.1, 0.00896973/step, 11.6519 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45323500 1906.5538 10480.0517 6863.2313 82.3573 -67816.0593 -699.8570 0.0000 0.0000 21951.1690 -27232.5532 310.2031 -49183.7222 -27063.3040 310.4747 122.6749 158.0650 309246.0094 -13.5256 -13.8200 LDB: ============= START OF LOAD BALANCING ============== 37284.8 LDB: ============== END OF LOAD BALANCING =============== 37284.8 LDB: =============== DONE WITH MIGRATION ================ 37284.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37285.2 LDB: Largest compute 280 load 0.044202 is 14.6% of average load 0.302437 LDB: Average compute 0.011444 is 3.8% of average load 0.302437 LDB: TIME 37285.2 LOAD: AVG 0.302437 MAX 0.325583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37285.2 LOAD: AVG 0.302437 MAX 0.325583 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37285.2 LOAD: AVG 0.302437 MAX 0.320477 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37285.2 LDB: =============== DONE WITH MIGRATION ================ 37285.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45324000 -10.6152 143.823 79.0118 143.823 -436.836 2.31423 79.0118 2.31423 94.7493 GPRESSURE: 45324000 30.5386 86.8224 70.9475 177.905 -378.408 -23.2112 189.45 97.4056 13.5125 PRESSAVG: 45324000 34.4822 43.6479 53.0993 43.6479 -20.7853 4.73461 53.0993 4.73461 1.56894 GPRESSAVG: 45324000 34.1112 44.3097 52.2881 42.4233 -18.4189 5.1727 53.5255 2.8496 1.95379 TIMING: 45324000 CPU: 37285.6, 0.00898042/step Wall: 37285.6, 0.00898042/step, 11.6646 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45324000 1926.8886 10263.5794 6820.5323 77.8846 -67666.6240 -729.8549 0.0000 0.0000 22034.4617 -27273.1324 311.3801 -49307.5940 -27101.2752 310.8713 -117.5672 -111.4524 310442.0440 5.0886 5.8820 PRESSURE: 45324500 316.196 131.187 96.9944 131.187 255.217 147.021 96.9944 147.021 -67.9925 GPRESSURE: 45324500 190.742 101.368 50.8329 134.229 447.025 74.2844 1.03369 -170.484 -126.746 PRESSAVG: 45324500 25.5668 72.728 38.5182 72.728 -22.9561 -17.8767 38.5182 -17.8767 15.2764 GPRESSAVG: 45324500 26.3766 72.8137 37.4601 72.2184 -23.6158 -17.9043 37.37 -18.0948 15.0034 TIMING: 45324500 CPU: 37290, 0.00894815/step Wall: 37290, 0.00894815/step, 11.6214 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45324500 1937.2631 10365.4345 6831.4631 81.5647 -67922.0474 -570.6770 0.0000 0.0000 22037.9550 -27239.0439 311.4295 -49276.9989 -27068.6395 311.5857 167.8068 170.3401 310370.8474 5.9624 5.9214 WRITING COORDINATES TO DCD FILE AT STEP 45325000 WRITING COORDINATES TO RESTART FILE AT STEP 45325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45325000 -420.62 168.937 -114.269 168.937 218.337 201.204 -114.269 201.204 732.437 GPRESSURE: 45325000 -360.026 72.9133 -221.43 84.8132 60.1375 146.328 -167.258 223.118 923.707 PRESSAVG: 45325000 -76.9911 26.9939 -98.3389 26.9939 51.1107 -59.5658 -98.3389 -59.5658 24.3005 GPRESSAVG: 45325000 -79.0215 26.6338 -95.6783 26.5502 52.921 -59.3707 -97.3372 -56.9392 25.4686 TIMING: 45325000 CPU: 37294.5, 0.00895101/step Wall: 37294.5, 0.00895101/step, 11.6239 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45325000 1857.0145 10360.5445 6836.6969 79.2771 -67981.8516 -528.2096 0.0000 0.0000 21808.9841 -27567.5441 308.1938 -49376.5282 -27403.1296 310.0152 176.7179 207.9395 309810.4039 -0.5267 -0.2106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45325000 LDB: ============= START OF LOAD BALANCING ============== 37299.1 LDB: ============== END OF LOAD BALANCING =============== 37299.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37299.2 LDB: ============= START OF LOAD BALANCING ============== 37299.5 LDB: Largest compute 280 load 0.044038 is 14.6% of average load 0.302353 LDB: Average compute 0.011382 is 3.8% of average load 0.302353 LDB: TIME 37299.5 LOAD: AVG 0.302353 MAX 0.325566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37299.5 LOAD: AVG 0.302353 MAX 0.325566 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37299.5 LOAD: AVG 0.302353 MAX 0.320193 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37299.5 LDB: =============== DONE WITH MIGRATION ================ 37299.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45325500 -127.952 -325.067 -122.377 -325.067 -598.672 58.5433 -122.377 58.5433 -51.0512 GPRESSURE: 45325500 -118.436 -232.559 -175.939 -170.245 -564.432 47.0347 -155.843 161.682 -60.0616 PRESSAVG: 45325500 11.0563 -15.0922 -77.2504 -15.0922 -22.0338 -8.02429 -77.2504 -8.02429 -23.424 GPRESSAVG: 45325500 13.1021 -15.5107 -78.9314 -14.3473 -22.2916 -6.05989 -76.2923 -9.4648 -22.3265 TIMING: 45325500 CPU: 37299, 0.00899666/step Wall: 37299, 0.00899666/step, 11.6819 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45325500 1907.0358 10251.8914 6856.6086 81.6189 -67436.7156 -928.3022 0.0000 0.0000 21924.9710 -27342.8920 309.8328 -49267.8630 -27165.1354 309.4904 -259.2248 -247.6433 310476.9358 -11.4672 -10.5053 PRESSURE: 45326000 -251.733 247.071 -222.17 247.071 331.844 -456.329 -222.17 -456.329 -68.5354 GPRESSURE: 45326000 -183.268 209.11 -266.656 321.817 345.752 -441.523 -207.852 -312.22 -67.74 PRESSAVG: 45326000 27.358 -25.3573 -49.1095 -25.3573 1.0854 3.79696 -49.1095 3.79696 31.9527 GPRESSAVG: 45326000 25.6768 -27.6569 -47.5904 -24.5568 1.63195 2.0947 -45.4014 0.979805 32.7807 TIMING: 45326000 CPU: 37303.5, 0.00905914/step Wall: 37303.5, 0.00905914/step, 11.7618 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45326000 1895.8717 10229.4687 6833.7560 80.3170 -67465.0894 -842.4872 0.0000 0.0000 21927.6133 -27340.5499 309.8702 -49268.1632 -27168.0616 309.0308 3.8586 31.5815 311349.9054 20.1321 20.0298 PRESSURE: 45326500 -353.973 -137.425 24.8932 -137.425 -192.269 -202.389 24.8932 -202.389 -625.694 GPRESSURE: 45326500 -297.136 -60.2375 -29.9632 -267.584 -369.099 -157.921 -71.286 -203.301 -397.43 PRESSAVG: 45326500 20.0318 -56.8325 -35.0864 -56.8325 -17.2656 35.0337 -35.0864 35.0337 16.4911 GPRESSAVG: 45326500 21.0241 -58.3304 -34.9784 -55.8917 -18.2667 35.8657 -37.1472 37.0623 16.7942 TIMING: 45326500 CPU: 37308, 0.00897438/step Wall: 37308, 0.00897438/step, 11.6505 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45326500 1935.3042 10415.5179 6816.8825 87.1133 -67583.7667 -597.2750 0.0000 0.0000 21885.0406 -27041.1832 309.2686 -48926.2237 -26885.4329 310.9999 -390.6453 -354.5549 310286.7074 6.4191 6.5172 LDB: ============= START OF LOAD BALANCING ============== 37313.6 LDB: ============== END OF LOAD BALANCING =============== 37313.6 LDB: =============== DONE WITH MIGRATION ================ 37313.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37313.9 LDB: Largest compute 280 load 0.039155 is 12.9% of average load 0.303488 LDB: Average compute 0.011414 is 3.8% of average load 0.303488 LDB: TIME 37313.9 LOAD: AVG 0.303488 MAX 0.330267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37313.9 LOAD: AVG 0.303488 MAX 0.330267 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37313.9 LOAD: AVG 0.303488 MAX 0.321218 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37313.9 LDB: =============== DONE WITH MIGRATION ================ 37313.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45327000 405.012 107.265 -275.991 107.265 99.9503 -219.351 -275.991 -219.351 -16.8954 GPRESSURE: 45327000 163.926 66.0932 -173.91 174.967 173.531 -203.98 -201.176 -316.643 146.853 PRESSAVG: 45327000 89.7925 24.4913 -64.1554 24.4913 -15.3319 -5.2547 -64.1554 -5.2547 -32.9553 GPRESSAVG: 45327000 88.7492 24.7376 -65.3334 24.593 -14.995 -5.80858 -64.6587 -5.23758 -32.8555 TIMING: 45327000 CPU: 37312.5, 0.00902002/step Wall: 37312.5, 0.00902002/step, 11.7085 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45327000 1923.9441 10327.6444 6857.3245 88.2225 -67741.5411 -688.0423 0.0000 0.0000 22218.1789 -27014.2690 313.9763 -49232.4479 -26836.9925 312.4269 162.6890 161.4366 309018.3471 13.8351 13.6329 PRESSURE: 45327500 91.6742 -99.574 -48.1411 -99.574 412.029 -39.9249 -48.1411 -39.9249 321.52 GPRESSURE: 45327500 134.532 -84.6689 24.2675 141.599 410.932 39.4634 -24.4327 -126.117 329.643 PRESSAVG: 45327500 -0.239102 25.4935 -92.0579 25.4935 -19.9267 22.2591 -92.0579 22.2591 -31.2621 GPRESSAVG: 45327500 -1.69997 25.6406 -90.4169 25.4854 -18.2977 22.1398 -91.7677 23.413 -30.884 TIMING: 45327500 CPU: 37317, 0.00902181/step Wall: 37317, 0.00902181/step, 11.7096 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45327500 1828.5105 10408.8077 6879.8506 81.6139 -67601.4321 -663.7050 0.0000 0.0000 21812.6561 -27253.6985 308.2457 -49066.3546 -27078.0819 311.3654 275.0743 291.7023 310540.0114 -17.1426 -16.9606 PRESSURE: 45328000 210.913 -524.249 -284.968 -524.249 -181.968 -31.85 -284.968 -31.85 832.811 GPRESSURE: 45328000 254.576 -522.539 -290.264 -295.511 -5.37064 -141.386 -241.334 -114.328 708.839 PRESSAVG: 45328000 27.2332 -91.3145 -45.9556 -91.3145 -42.1026 -4.35269 -45.9556 -4.35269 -16.3796 GPRESSAVG: 45328000 27.2786 -90.7213 -46.8974 -89.8185 -42.1228 -4.89175 -44.8067 -2.56101 -15.5294 TIMING: 45328000 CPU: 37321.5, 0.00895539/step Wall: 37321.5, 0.00895539/step, 11.6221 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45328000 1802.9597 10382.9984 6845.1930 81.8933 -67582.0270 -866.8086 0.0000 0.0000 22038.5338 -27297.2574 311.4376 -49335.7912 -27124.6340 309.9300 287.2519 319.3481 310093.1618 -10.4163 -10.1245 PRESSURE: 45328500 388.929 96.6556 -167.452 96.6556 186.385 248.143 -167.452 248.143 48.9633 GPRESSURE: 45328500 411.744 82.9546 -275.891 104.876 166.287 276.797 -195.982 319.011 89.9001 PRESSAVG: 45328500 -47.4556 -19.8754 0.862036 -19.8754 -11.3749 15.2165 0.862036 15.2165 46.216 GPRESSAVG: 45328500 -46.7013 -19.806 0.53939 -20.1694 -11.9085 16.3139 -0.483858 15.6108 46.3932 TIMING: 45328500 CPU: 37326, 0.00897768/step Wall: 37326, 0.00897768/step, 11.6498 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45328500 1860.7718 10363.0367 6913.0408 78.2970 -67769.3245 -586.9173 0.0000 0.0000 21986.1019 -27154.9936 310.6967 -49141.0955 -26984.9631 310.5369 208.0926 222.6438 311318.1016 -4.2048 -4.0722 LDB: ============= START OF LOAD BALANCING ============== 37328 LDB: ============== END OF LOAD BALANCING =============== 37328 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37328 LDB: ============= START OF LOAD BALANCING ============== 37328.3 LDB: Largest compute 2535 load 0.038791 is 12.9% of average load 0.300142 LDB: Average compute 0.011368 is 3.8% of average load 0.300142 LDB: TIME 37328.3 LOAD: AVG 0.300142 MAX 0.325309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37328.3 LOAD: AVG 0.300142 MAX 0.325309 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37328.3 LOAD: AVG 0.300142 MAX 0.317998 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37328.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37328.3 PRESSURE: 45329000 -9.75792 -58.5338 39.4512 -58.5338 -446.762 146.131 39.4512 146.131 140.246 GPRESSURE: 45329000 -54.1231 -45.8586 175.752 -132.232 -332.859 47.7974 -100.637 143.911 95.7676 PRESSAVG: 45329000 2.17525 -44.5564 -46.7095 -44.5564 6.28822 9.8571 -46.7095 9.8571 -28.1049 GPRESSAVG: 45329000 3.2283 -45.4462 -46.2344 -41.9972 7.70934 8.99799 -46.4093 9.71597 -29.6152 TIMING: 45329000 CPU: 37330.5, 0.00904472/step Wall: 37330.5, 0.00904472/step, 11.7355 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45329000 1894.8284 10320.4841 6805.7605 91.2072 -67385.9871 -915.8635 0.0000 0.0000 21833.6316 -27355.9388 308.5421 -49189.5704 -27182.7543 310.5290 -105.4246 -97.0716 310591.3000 -6.5471 -6.2259 PRESSURE: 45329500 -151.319 90.6488 -340.951 90.6488 -71.3126 0.0441661 -340.951 0.0441662 -472.274 GPRESSURE: 45329500 -70.5998 48.5398 -214.218 295.965 -70.4127 -6.30281 -456.564 19.6788 -507.221 PRESSAVG: 45329500 16.1337 -33.5189 -21.1909 -33.5189 3.75317 -40.7249 -21.1909 -40.7249 12.1168 GPRESSAVG: 45329500 17.2997 -32.6465 -20.3073 -37.1435 2.58936 -40.8441 -22.548 -42.5724 11.5154 TIMING: 45329500 CPU: 37335, 0.00900842/step Wall: 37335, 0.00900842/step, 11.6872 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45329500 1826.2618 10397.7655 6827.4837 67.4742 -67937.5280 -574.2806 0.0000 0.0000 21612.7058 -27780.1176 305.4201 -49392.8234 -27611.0667 308.7564 -231.6350 -216.0778 310431.6344 10.6679 10.4682 WRITING COORDINATES TO DCD FILE AT STEP 45330000 WRITING COORDINATES TO RESTART FILE AT STEP 45330000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45330000 -709.184 -328.793 -202.831 -328.793 105.092 236.603 -202.831 236.603 -655.632 GPRESSURE: 45330000 -601.188 -339.375 -278.28 -230.77 -23.9676 259.037 -406.417 156.464 -489.137 PRESSAVG: 45330000 19.6588 -60.6519 -33.4822 -60.6519 59.9616 15.3857 -33.4822 15.3857 18.1756 GPRESSAVG: 45330000 19.436 -62.282 -32.9927 -62.9697 59.2412 17.0154 -34.2054 13.9251 18.8862 TIMING: 45330000 CPU: 37339.6, 0.00912215/step Wall: 37339.6, 0.00912215/step, 11.8335 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45330000 1874.0237 10475.8649 6910.8553 78.3616 -68068.8458 -691.0242 0.0000 0.0000 21834.5660 -27586.1986 308.5553 -49420.7646 -27423.5520 307.5448 -419.9079 -371.4309 309980.9634 32.5987 32.5211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45330000 WRITING VELOCITIES TO RESTART FILE AT STEP 45330000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 37342.5 LDB: ============== END OF LOAD BALANCING =============== 37342.5 LDB: =============== DONE WITH MIGRATION ================ 37342.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37342.8 LDB: Largest compute 2535 load 0.037821 is 12.5% of average load 0.302108 LDB: Average compute 0.011433 is 3.8% of average load 0.302108 LDB: TIME 37342.8 LOAD: AVG 0.302108 MAX 0.323377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37342.8 LOAD: AVG 0.302108 MAX 0.323377 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37342.8 LOAD: AVG 0.302108 MAX 0.319434 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37342.8 LDB: =============== DONE WITH MIGRATION ================ 37342.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45330500 -529.08 -36.7152 265.668 -36.7152 -324.392 48.6976 265.668 48.6976 -376.528 GPRESSURE: 45330500 -694.963 -158.287 187.146 -159.632 -211.858 -44.0562 341.564 142.674 -243.284 PRESSAVG: 45330500 -58.9962 -47.2207 -76.4892 -47.2207 44.2284 56.8097 -76.4892 56.8097 -22.9097 GPRESSAVG: 45330500 -58.3737 -45.4564 -75.5927 -46.0752 44.5719 57.7106 -75.4969 53.7724 -23.8049 TIMING: 45330500 CPU: 37344.1, 0.00903866/step Wall: 37344.1, 0.00903866/step, 11.7239 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45330500 1960.4895 10221.6022 6862.9146 93.1199 -67743.1030 -669.8372 0.0000 0.0000 21867.7519 -27407.0620 309.0242 -49274.8139 -27235.9666 308.5914 -410.0002 -383.3686 310747.9603 -12.5592 -12.5356 PRESSURE: 45331000 50.3856 -368.962 334.822 -368.962 423.235 -64.3511 334.822 -64.3511 359.901 GPRESSURE: 45331000 124.866 -457.537 355.542 -208.669 361.15 -59.6932 263.893 -10.6138 423.784 PRESSAVG: 45331000 1.17842 -40.9129 3.52389 -40.9129 11.1685 92.0254 3.52389 92.0254 -7.86571 GPRESSAVG: 45331000 0.816707 -42.5497 4.0401 -42.2602 10.1782 89.6101 3.67179 92.8707 -6.42993 TIMING: 45331000 CPU: 37348.6, 0.00903832/step Wall: 37348.6, 0.00903832/step, 11.7222 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45331000 1841.1669 10202.4455 6856.1360 85.0963 -67604.9008 -636.5423 0.0000 0.0000 22045.2388 -27211.3596 311.5324 -49256.5984 -27038.2254 310.5242 277.8406 303.2664 310093.4534 1.4937 1.5217 PRESSURE: 45331500 439.823 50.3364 -187.509 50.3364 94.1472 259.391 -187.509 259.391 -495.071 GPRESSURE: 45331500 306.163 60.6736 -133.283 236.777 162.514 308.02 -187.547 282.784 -307.613 PRESSAVG: 45331500 23.4835 6.23914 -73.8408 6.23914 -26.6366 -22.5358 -73.8408 -22.5358 -9.80001 GPRESSAVG: 45331500 21.6094 6.27082 -72.4861 8.62788 -26.4617 -20.213 -73.246 -21.3811 -10.3406 TIMING: 45331500 CPU: 37353.2, 0.00903809/step Wall: 37353.2, 0.00903809/step, 11.7206 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45331500 1943.0574 10383.9452 6818.9986 85.5647 -67699.6003 -610.4826 0.0000 0.0000 21995.3984 -27083.1185 310.8281 -49078.5169 -26913.2470 310.8877 12.9663 53.6879 309241.2111 -4.3177 -5.0643 LDB: ============= START OF LOAD BALANCING ============== 37356.9 LDB: ============== END OF LOAD BALANCING =============== 37356.9 LDB: =============== DONE WITH MIGRATION ================ 37356.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37357.3 LDB: Largest compute 2535 load 0.037979 is 12.6% of average load 0.301466 LDB: Average compute 0.011400 is 3.8% of average load 0.301466 LDB: TIME 37357.3 LOAD: AVG 0.301466 MAX 0.323424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37357.3 LOAD: AVG 0.301466 MAX 0.323424 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37357.3 LOAD: AVG 0.301466 MAX 0.319475 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37357.3 LDB: =============== DONE WITH MIGRATION ================ 37357.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45332000 -549.049 -23.7065 254.8 -23.7065 693.191 -76.7766 254.8 -76.7766 78.2279 GPRESSURE: 45332000 -136.409 -195.116 238.958 205.963 531.008 -32.2952 -40.4152 -55.1531 -126.264 PRESSAVG: 45332000 -48.3631 7.08053 -57.1846 7.08053 46.6758 20.7604 -57.1846 20.7604 0.635844 GPRESSAVG: 45332000 -48.2675 8.94282 -59.2148 6.28104 46.1464 20.6279 -59.1312 21.9076 2.2267 TIMING: 45332000 CPU: 37357.6, 0.00898181/step Wall: 37357.6, 0.00898181/step, 11.6464 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45332000 1887.3796 10321.0527 6802.5745 76.6680 -67397.3713 -641.9837 0.0000 0.0000 21968.6260 -26983.0541 310.4497 -48951.6801 -26811.8536 311.5481 74.1233 89.4448 311226.6569 -0.3505 0.0352 PRESSURE: 45332500 352.484 -90.4263 181.942 -90.4263 700.192 4.3339 181.942 4.3339 629.655 GPRESSURE: 45332500 245.158 -227.271 99.8655 -45.4305 762.078 -38.4076 258.952 5.08075 738.38 PRESSAVG: 45332500 -7.9128 4.13768 -5.99826 4.13768 17.6385 -30.1033 -5.99826 -30.1033 26.9504 GPRESSAVG: 45332500 -9.45031 3.22205 -5.05612 3.81078 17.6142 -30.8258 -6.23958 -31.9675 28.5922 TIMING: 45332500 CPU: 37362.1, 0.00889318/step Wall: 37362.1, 0.00889318/step, 11.5303 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45332500 1850.1338 10354.6386 6836.6343 78.7026 -67724.1505 -501.2434 0.0000 0.0000 21973.8211 -27131.4636 310.5232 -49105.2847 -26958.1604 311.6122 560.7768 581.8721 309125.3200 12.2254 12.2520 PRESSURE: 45333000 103.538 -125.344 -118.483 -125.344 -332.001 2.08801 -118.483 2.08801 -561.953 GPRESSURE: 45333000 20.911 -111.907 40.3527 108.725 -260.428 32.2267 -226.101 -78.1554 -460.121 PRESSAVG: 45333000 -62.9411 -24.7959 -5.7845 -24.7959 -37.1862 8.30761 -5.7845 8.30761 -2.24331 GPRESSAVG: 45333000 -64.2035 -23.9705 -3.06795 -25.3819 -36.5215 9.73906 -7.29126 11.1161 -3.63578 TIMING: 45333000 CPU: 37366.5, 0.00889474/step Wall: 37366.5, 0.00889474/step, 11.531 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45333000 1913.6860 10308.7625 6786.1949 76.9802 -67626.2143 -760.0383 0.0000 0.0000 22020.1205 -27280.5086 311.1774 -49300.6291 -27106.5723 310.7065 -263.4719 -233.2129 310112.5561 -34.1236 -34.7869 LDB: ============= START OF LOAD BALANCING ============== 37371.2 LDB: ============== END OF LOAD BALANCING =============== 37371.2 LDB: =============== DONE WITH MIGRATION ================ 37371.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37371.5 LDB: Largest compute 280 load 0.040728 is 13.5% of average load 0.301727 LDB: Average compute 0.011393 is 3.8% of average load 0.301727 LDB: TIME 37371.5 LOAD: AVG 0.301727 MAX 0.325895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37371.5 LOAD: AVG 0.301727 MAX 0.325895 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37371.5 LOAD: AVG 0.301727 MAX 0.319799 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37371.5 LDB: =============== DONE WITH MIGRATION ================ 37371.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45333500 28.2975 -27.8231 -60.7149 -27.8231 399.95 -89.8624 -60.7149 -89.8624 48.2083 GPRESSURE: 45333500 71.198 -149.232 -101.302 -99.5088 503.663 15.9649 -82.4764 -138.635 -64.2647 PRESSAVG: 45333500 -53.4546 16.6603 -61.2133 16.6603 15.4758 -19.4504 -61.2133 -19.4504 -0.867811 GPRESSAVG: 45333500 -53.7555 18.3458 -60.1412 14.5562 16.1249 -19.4096 -60.7053 -20.6122 -3.09728 TIMING: 45333500 CPU: 37371, 0.00889973/step Wall: 37371, 0.00889973/step, 11.5363 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45333500 1864.9591 10355.5273 6822.9703 87.2133 -67712.5983 -563.7265 0.0000 0.0000 21758.4733 -27387.1815 307.4800 -49145.6548 -27219.4652 310.5105 158.8187 170.1988 310237.1176 -12.9489 -13.5760 PRESSURE: 45334000 -49.8431 -75.8705 151.183 -75.8705 -32.1513 39.3327 151.183 39.3327 366.52 GPRESSURE: 45334000 -18.0307 -170.397 62.7952 -76.7752 100.469 93.5433 286.987 -18.4942 257.195 PRESSAVG: 45334000 -35.1243 -1.56193 -73.0241 -1.56193 31.9151 58.6932 -73.0241 58.6932 -7.07338 GPRESSAVG: 45334000 -38.6756 -1.81379 -74.9394 -3.53957 33.8729 57.4451 -72.8899 59.2297 -7.4759 TIMING: 45334000 CPU: 37375.4, 0.00886172/step Wall: 37375.4, 0.00886172/step, 11.4858 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45334000 1809.6865 10268.8214 6877.3090 81.3401 -67834.4091 -503.0087 0.0000 0.0000 21937.0591 -27363.2017 310.0037 -49300.2608 -27185.6672 310.1470 94.8418 113.2109 310898.1097 -3.4275 -4.0929 PRESSURE: 45334500 238.932 -204.724 61.0789 -204.724 -613.235 -102.608 61.0789 -102.608 -575.451 GPRESSURE: 45334500 128.892 -92.4324 218.6 -146.378 -519.158 -88.6035 112.07 186.175 -538.278 PRESSAVG: 45334500 -56.3406 0.685222 35.1485 0.685222 44.1319 34.6245 35.1485 34.6245 20.0638 GPRESSAVG: 45334500 -55.2296 1.62003 33.6714 1.3966 44.9369 35.3574 37.1519 33.0997 19.8731 TIMING: 45334500 CPU: 37379.9, 0.00885743/step Wall: 37379.9, 0.00885742/step, 11.479 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45334500 1883.8034 10379.1875 6786.4164 89.9080 -67628.6681 -604.7114 0.0000 0.0000 21894.6842 -27199.3800 309.4048 -49094.0642 -27021.2442 310.1912 -316.5845 -309.5147 310991.1851 2.6184 3.1935 LDB: ============= START OF LOAD BALANCING ============== 37385.3 LDB: ============== END OF LOAD BALANCING =============== 37385.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37385.3 LDB: ============= START OF LOAD BALANCING ============== 37385.7 LDB: Largest compute 2559 load 0.038772 is 12.9% of average load 0.301184 LDB: Average compute 0.011368 is 3.8% of average load 0.301184 LDB: TIME 37385.7 LOAD: AVG 0.301184 MAX 0.319385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37385.7 LOAD: AVG 0.301184 MAX 0.319385 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37385.7 LOAD: AVG 0.301184 MAX 0.318928 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37385.7 LDB: =============== DONE WITH MIGRATION ================ 37385.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45335000 WRITING COORDINATES TO RESTART FILE AT STEP 45335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45335000 -56.2982 111.52 -274.479 111.52 58.2756 220.304 -274.479 220.304 -853.555 GPRESSURE: 45335000 28.1929 125.091 -287.015 106.074 153.378 71.1863 -404.63 172.627 -925.769 PRESSAVG: 45335000 -19.9717 -62.364 24.7204 -62.364 -21.6344 -29.3353 24.7204 -29.3353 -8.58759 GPRESSAVG: 45335000 -16.5987 -63.8489 24.7607 -61.47 -21.9426 -30.5776 23.3815 -30.6423 -9.23362 TIMING: 45335000 CPU: 37384.3, 0.00894724/step Wall: 37384.3, 0.00894725/step, 11.5941 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45335000 1862.0841 10206.1931 6838.4905 86.3490 -67708.8363 -729.7588 0.0000 0.0000 22027.7436 -27417.7348 311.2852 -49445.4784 -27237.0889 309.5414 -283.8593 -248.0662 311926.1598 -16.7313 -15.9250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45335000 PRESSURE: 45335500 95.4614 34.7655 -215.124 34.7655 111.698 -94.5768 -215.124 -94.5768 -24.9979 GPRESSURE: 45335500 15.9196 -56.3546 -397.452 -140.345 137.418 52.9726 -7.05248 -177.396 76.0613 PRESSAVG: 45335500 -42.9762 -42.8159 23.3863 -42.8159 -47.5676 -0.256711 23.3863 -0.256711 4.05904 GPRESSAVG: 45335500 -44.9145 -40.67 21.5146 -44.6994 -47.2038 0.608459 23.4022 2.28605 3.14709 TIMING: 45335500 CPU: 37388.7, 0.00884273/step Wall: 37388.7, 0.00884272/step, 11.4575 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45335500 1846.5682 10243.7612 6832.4976 86.0838 -67864.3879 -591.9311 0.0000 0.0000 21815.3609 -27632.0474 308.2839 -49447.4083 -27454.4921 309.5702 60.7204 76.4662 309360.9273 -28.8282 -29.6571 PRESSURE: 45336000 550.663 289.227 -528.469 289.227 109.309 190.899 -528.469 190.899 457.123 GPRESSURE: 45336000 599.999 189.046 -434.325 201.374 352.911 168.964 -428.849 125.405 228.731 PRESSAVG: 45336000 14.9859 -36.9593 1.59445 -36.9593 -9.04199 -27.4954 1.59445 -27.4954 4.93971 GPRESSAVG: 45336000 14.4137 -36.9252 2.82184 -35.6723 -8.97294 -27.245 1.67785 -26.5171 4.4719 TIMING: 45336000 CPU: 37393.2, 0.00891364/step Wall: 37393.2, 0.00891364/step, 11.5481 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45336000 1817.9094 10250.9130 6780.4076 80.5607 -67905.3201 -484.6640 0.0000 0.0000 21896.2347 -27563.9588 309.4267 -49460.1934 -27397.8657 307.8229 372.3650 393.8802 310028.4088 3.6279 3.3042 PRESSURE: 45336500 -563.173 158.563 256.355 158.563 66.778 -31.2337 256.355 -31.2337 -620.804 GPRESSURE: 45336500 -482.546 85.1504 470.969 201.843 -35.6724 149.637 259.931 -163.314 -526.74 PRESSAVG: 45336500 -56.7558 -46.3927 65.1186 -46.3927 24.0465 -13.5978 65.1186 -13.5978 -8.14724 GPRESSAVG: 45336500 -57.0145 -46.4215 64.5707 -44.9791 23.9781 -12.6749 65.1448 -15.2939 -6.02077 TIMING: 45336500 CPU: 37397.7, 0.00891812/step Wall: 37397.7, 0.00891812/step, 11.5527 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45336500 1834.8064 10350.3522 6840.2836 82.8938 -67622.3416 -808.9076 0.0000 0.0000 22110.0965 -27212.8167 312.4489 -49322.9132 -27040.2627 309.8764 -372.3996 -348.3194 310954.9056 -13.6188 -13.0191 LDB: ============= START OF LOAD BALANCING ============== 37399.6 LDB: ============== END OF LOAD BALANCING =============== 37399.6 LDB: =============== DONE WITH MIGRATION ================ 37399.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37400 LDB: Largest compute 280 load 0.040732 is 13.5% of average load 0.301431 LDB: Average compute 0.011364 is 3.8% of average load 0.301431 LDB: TIME 37400 LOAD: AVG 0.301431 MAX 0.329581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37400 LOAD: AVG 0.301431 MAX 0.329581 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37400 LOAD: AVG 0.301431 MAX 0.319455 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37400 LDB: =============== DONE WITH MIGRATION ================ 37400 Info: useSync: 1 useProxySync: 0 PRESSURE: 45337000 -341.721 221.766 152.968 221.766 -191.513 -19.1617 152.968 -19.1617 -66.0663 GPRESSURE: 45337000 -328.171 418.334 179.645 286.932 -119.553 -113.826 262.308 4.97697 -99.6318 PRESSAVG: 45337000 -104.711 33.3159 27.6752 33.3159 68.6241 -20.8721 27.6752 -20.8721 -6.86065 GPRESSAVG: 45337000 -107.753 33.8447 26.7978 36.0065 68.7949 -19.4088 29.3589 -21.2498 -6.86115 TIMING: 45337000 CPU: 37402.1, 0.00892983/step Wall: 37402.1, 0.00892983/step, 11.5666 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45337000 1873.8105 10312.4856 6801.9523 75.9095 -67848.9769 -711.8876 0.0000 0.0000 21860.3513 -27636.3553 308.9197 -49496.7066 -27471.7919 309.6375 -199.7667 -182.4518 311243.3033 -14.3158 -15.2732 PRESSURE: 45337500 68.6864 125.432 -122.551 125.432 261.76 28.7718 -122.551 28.7718 -322.89 GPRESSURE: 45337500 164.252 -12.0358 -166.161 234.596 192.502 -17.4046 -119.634 5.55801 -250.717 PRESSAVG: 45337500 -108.008 3.81476 79.4359 3.81476 68.0255 19.3186 79.4359 19.3186 2.41151 GPRESSAVG: 45337500 -107.916 2.0638 79.0528 2.89073 67.5386 18.8664 79.7165 19.0247 1.02837 TIMING: 45337500 CPU: 37406.6, 0.00897629/step Wall: 37406.6, 0.00897629/step, 11.6255 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45337500 1871.4283 10361.2332 6842.1644 79.7917 -68056.3721 -468.0822 0.0000 0.0000 21848.2106 -27521.6261 308.7481 -49369.8367 -27341.6076 309.8295 2.5187 35.3456 310706.5242 -12.5235 -13.1163 PRESSURE: 45338000 -136.053 -178.663 131.953 -178.663 106.204 -223.533 131.953 -223.533 427.591 GPRESSURE: 45338000 -89.0294 -43.3626 6.64224 -320.795 202.784 -376.991 147.972 -308.15 359.677 PRESSAVG: 45338000 30.5519 -4.49967 74.1814 -4.49967 -45.296 3.08462 74.1814 3.08462 -8.18252 GPRESSAVG: 45338000 30.9776 -4.68338 72.4538 -3.63862 -45.5249 5.17967 74.743 3.5732 -7.32947 TIMING: 45338000 CPU: 37411.1, 0.00902168/step Wall: 37411.1, 0.00902168/step, 11.6831 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45338000 1868.0981 10345.3310 6803.4999 79.9169 -68083.9376 -635.9669 0.0000 0.0000 21831.2618 -27791.7968 308.5086 -49623.0586 -27626.5720 309.4181 132.5805 157.8104 309121.6767 -7.6422 -7.2923 LDB: ============= START OF LOAD BALANCING ============== 37414 LDB: ============== END OF LOAD BALANCING =============== 37414 LDB: =============== DONE WITH MIGRATION ================ 37414 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37414.3 LDB: Largest compute 280 load 0.041590 is 13.8% of average load 0.301151 LDB: Average compute 0.011398 is 3.8% of average load 0.301151 LDB: TIME 37414.3 LOAD: AVG 0.301151 MAX 0.32831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37414.3 LOAD: AVG 0.301151 MAX 0.32831 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37414.3 LOAD: AVG 0.301151 MAX 0.318937 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37414.3 LDB: =============== DONE WITH MIGRATION ================ 37414.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45338500 -743.052 -168.07 -469.715 -168.07 214.471 -113.258 -469.715 -113.258 417.675 GPRESSURE: 45338500 -712.063 -74.9191 -287.182 -282.566 185.709 -141.064 -381.169 -119.027 395.458 PRESSAVG: 45338500 -33.0507 7.81565 30.1726 7.81565 10.3737 -48.3291 30.1726 -48.3291 5.92364 GPRESSAVG: 45338500 -33.0258 7.17586 29.8592 8.02481 9.86029 -48.4298 29.9278 -47.7904 5.19222 TIMING: 45338500 CPU: 37415.6, 0.00890571/step Wall: 37415.6, 0.0089057/step, 11.5316 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45338500 1869.8848 10410.0913 6846.2579 78.6041 -67885.9757 -777.5880 0.0000 0.0000 21676.9881 -27781.7376 306.3285 -49458.7257 -27614.6257 309.0975 -36.9686 -43.6320 310782.8891 -5.5845 -5.9911 PRESSURE: 45339000 538.423 13.0089 -31.5126 13.0089 188.425 -312.628 -31.5126 -312.628 303.756 GPRESSURE: 45339000 564.207 5.03764 -48.9765 343.19 260.048 -203.05 -162.331 -210.695 263.519 PRESSAVG: 45339000 -43.4394 -40.2499 85.668 -40.2499 13.5274 3.02317 85.668 3.02317 15.5631 GPRESSAVG: 45339000 -43.1368 -40.4325 85.583 -41.052 14.6382 3.53307 86.155 6.59527 14.9774 TIMING: 45339000 CPU: 37420, 0.00887617/step Wall: 37420, 0.00887617/step, 11.4922 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45339000 1875.8140 10387.0864 6807.0520 84.8864 -67973.1951 -516.9962 0.0000 0.0000 21753.4922 -27581.8603 307.4096 -49335.3525 -27414.8111 309.0124 343.5343 362.5916 309219.5544 -4.7830 -4.5071 PRESSURE: 45339500 -503.91 -416.028 32.6317 -416.028 77.2287 132.512 32.6317 132.512 592.936 GPRESSURE: 45339500 -541.887 -490.175 13.2902 -263.828 117.85 154.42 -34.1368 -6.8089 666.981 PRESSAVG: 45339500 25.3454 -98.4023 32.5033 -98.4023 -54.219 -12.9128 32.5033 -12.9128 14.0807 GPRESSAVG: 45339500 22.4407 -96.9487 30.7572 -96.2079 -53.8134 -11.3285 31.8017 -13.1527 16.2837 TIMING: 45339500 CPU: 37424.5, 0.00892071/step Wall: 37424.5, 0.0089207/step, 11.5486 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45339500 1890.4553 10369.2543 6817.3817 90.5184 -67980.2179 -553.0889 0.0000 0.0000 22025.1516 -27340.5455 311.2485 -49365.6971 -27173.3825 310.4327 55.4180 80.9816 310398.6306 -4.9310 -5.0297 LDB: ============= START OF LOAD BALANCING ============== 37428.2 LDB: ============== END OF LOAD BALANCING =============== 37428.2 LDB: =============== DONE WITH MIGRATION ================ 37428.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37428.6 LDB: Largest compute 280 load 0.043463 is 14.4% of average load 0.300863 LDB: Average compute 0.011359 is 3.8% of average load 0.300863 LDB: TIME 37428.6 LOAD: AVG 0.300863 MAX 0.323789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37428.6 LOAD: AVG 0.300863 MAX 0.323789 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37428.6 LOAD: AVG 0.300863 MAX 0.31834 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37428.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37428.6 WRITING COORDINATES TO DCD FILE AT STEP 45340000 WRITING COORDINATES TO RESTART FILE AT STEP 45340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45340000 -295.256 437.403 65.9251 437.403 79.2799 -100.438 65.9251 -100.438 24.3712 GPRESSURE: 45340000 -205.059 382.791 194.205 365.607 -10.4267 -95.2147 -63.6837 4.91478 99.2515 PRESSAVG: 45340000 112.309 -125.24 45.8395 -125.24 -57.37 -115.181 45.8395 -115.181 48.4569 GPRESSAVG: 45340000 111.027 -124.219 46.9776 -127.475 -57.2004 -115.413 45.0794 -114.218 47.6089 TIMING: 45340000 CPU: 37429, 0.00897035/step Wall: 37429, 0.00897036/step, 11.6116 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45340000 1854.0464 10474.0516 6753.7399 80.3212 -67914.5502 -686.0632 0.0000 0.0000 22026.2608 -27412.1934 311.2642 -49438.4542 -27242.5366 310.1561 -63.8683 -38.7449 310423.2292 34.4654 33.8119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45340000 PRESSURE: 45340500 160.595 246.53 288.782 246.53 -79.5839 87.3314 288.782 87.3314 -44.3477 GPRESSURE: 45340500 30.5684 246.724 184.147 88.8629 100.139 191.36 38.5168 -160.877 -73.1109 PRESSAVG: 45340500 -15.6329 -28.6365 -26.432 -28.6365 56.2335 -13.0005 -26.432 -13.0005 -36.1703 GPRESSAVG: 45340500 -13.9389 -30.9336 -27.7843 -28.7228 57.4878 -13.3681 -25.9767 -10.9902 -36.5105 TIMING: 45340500 CPU: 37433.4, 0.00894599/step Wall: 37433.4, 0.00894599/step, 11.5788 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45340500 1884.0015 10489.9510 6771.6941 79.1401 -67805.0349 -779.8364 0.0000 0.0000 21923.7792 -27436.3052 309.8160 -49360.0844 -27263.1234 309.8318 12.2213 19.1988 311287.1678 1.4768 2.3461 PRESSURE: 45341000 335.439 -199.583 23.17 -199.583 -175.862 160.468 23.17 160.468 505.992 GPRESSURE: 45341000 347.459 -289.729 91.1846 -128.743 -90.7145 230.299 0.601939 -66.8446 463.032 PRESSAVG: 45341000 6.16959 -42.9067 84.6511 -42.9067 23.7548 -19.7774 84.6511 -19.7774 -0.47626 GPRESSAVG: 45341000 6.29996 -43.7734 83.3632 -39.7412 22.608 -19.0315 83.695 -18.9612 0.00810557 TIMING: 45341000 CPU: 37437.9, 0.00899669/step Wall: 37437.9, 0.00899669/step, 11.6432 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45341000 1824.9387 10353.2491 6838.5637 81.2780 -67766.5981 -687.6991 0.0000 0.0000 21839.6111 -27516.6566 308.6266 -49356.2678 -27342.0191 309.1510 221.8566 239.9256 311627.0222 9.8161 9.6387 LDB: ============= START OF LOAD BALANCING ============== 37442.6 LDB: ============== END OF LOAD BALANCING =============== 37442.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37442.6 LDB: ============= START OF LOAD BALANCING ============== 37442.9 LDB: Largest compute 2547 load 0.042756 is 14.2% of average load 0.300321 LDB: Average compute 0.011326 is 3.8% of average load 0.300321 LDB: TIME 37442.9 LOAD: AVG 0.300321 MAX 0.332798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37442.9 LOAD: AVG 0.300321 MAX 0.332798 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37442.9 LOAD: AVG 0.300321 MAX 0.317884 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37442.9 LDB: =============== DONE WITH MIGRATION ================ 37442.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45341500 -17.1837 108.819 29.9974 108.819 -175.329 255.989 29.9974 255.989 250.544 GPRESSURE: 45341500 -100.004 -8.46329 -23.0393 197.269 -10.7868 4.89219 246.577 134.194 266.373 PRESSAVG: 45341500 5.11171 32.8472 14.2419 32.8472 25.3733 -25.8037 14.2419 -25.8037 -12.1216 GPRESSAVG: 45341500 5.72402 32.7265 14.7007 29.7665 26.5227 -25.8773 16.7034 -25.8114 -11.8829 TIMING: 45341500 CPU: 37442.4, 0.00893178/step Wall: 37442.4, 0.00893178/step, 11.558 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45341500 1869.9518 10341.7505 6850.8256 86.5295 -67827.3672 -500.8356 0.0000 0.0000 22096.3679 -27082.7776 312.2549 -49179.1454 -26903.9381 311.2439 19.3437 51.8610 312090.2200 6.1211 6.7879 PRESSURE: 45342000 -553.855 -381.455 70.592 -381.455 -158.139 -34.7065 70.592 -34.7065 206.85 GPRESSURE: 45342000 -448.049 -380.313 163.815 -419.493 -117.294 -291.456 167.831 -167.299 224.988 PRESSAVG: 45342000 -63.596 -4.84333 13.4653 -4.84333 6.32236 -43.6858 13.4653 -43.6858 14.3125 GPRESSAVG: 45342000 -64.0577 -4.5022 13.6736 -3.67892 5.38631 -44.9112 11.7661 -44.4742 14.5795 TIMING: 45342000 CPU: 37446.9, 0.00895307/step Wall: 37446.9, 0.00895307/step, 11.5843 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45342000 1895.3685 10267.0668 6822.5690 75.5624 -67645.6479 -542.4072 0.0000 0.0000 22073.1055 -27054.3830 311.9262 -49127.4884 -26890.1395 311.4519 -168.3813 -113.4517 311376.8640 -14.3204 -14.6973 PRESSURE: 45342500 470.022 -31.5981 28.4484 -31.5981 117.523 -102.052 28.4484 -102.052 -183.029 GPRESSURE: 45342500 345.062 62.3928 66.454 -110.144 171.234 -55.2083 -123.529 -86.7126 -11.4501 PRESSAVG: 45342500 -27.2027 9.17431 79.2452 9.17431 -11.1291 -25.959 79.2452 -25.959 -11.4227 GPRESSAVG: 45342500 -28.5291 7.72003 80.4995 8.7754 -9.8977 -23.0207 81.2007 -27.1363 -9.70586 TIMING: 45342500 CPU: 37451.3, 0.00888845/step Wall: 37451.3, 0.00888845/step, 11.4994 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45342500 1912.3390 10380.0125 6858.1775 83.6084 -67369.0754 -850.7251 0.0000 0.0000 22201.0608 -26784.6023 313.7344 -48985.6631 -26615.3602 312.3175 134.8387 168.2821 310133.2904 -16.5848 -16.0442 LDB: ============= START OF LOAD BALANCING ============== 37456.8 LDB: ============== END OF LOAD BALANCING =============== 37456.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37456.8 LDB: ============= START OF LOAD BALANCING ============== 37457.2 LDB: Largest compute 83 load 0.039795 is 13.2% of average load 0.300864 LDB: Average compute 0.011379 is 3.8% of average load 0.300864 LDB: TIME 37457.2 LOAD: AVG 0.300864 MAX 0.325699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37457.2 LOAD: AVG 0.300864 MAX 0.325699 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37457.2 LOAD: AVG 0.300864 MAX 0.318795 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37457.2 LDB: =============== DONE WITH MIGRATION ================ 37457.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45343000 65.9974 250.436 218.52 250.436 -591.507 -22.9123 218.52 -22.9123 -128.74 GPRESSURE: 45343000 23.2505 143.826 258.727 252.584 -576.035 138.6 -49.315 -141.999 -59.0468 PRESSAVG: 45343000 -29.4232 15.0373 -38.5203 15.0373 23.0553 -5.083 -38.5203 -5.083 7.38284 GPRESSAVG: 45343000 -29.1078 15.3318 -38.4778 16.4575 25.6407 -7.71597 -38.3158 -3.0648 6.14456 TIMING: 45343000 CPU: 37455.8, 0.00895598/step Wall: 37455.8, 0.00895598/step, 11.5856 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45343000 1887.1999 10410.7963 6827.3549 88.3580 -67473.7032 -793.5074 0.0000 0.0000 21953.9214 -27099.5801 310.2419 -49053.5015 -26938.0488 312.0736 -218.0832 -203.9439 311330.2586 0.3383 0.8925 PRESSURE: 45343500 -287.027 269.36 106.141 269.36 -507.746 -120.111 106.141 -120.111 216.743 GPRESSURE: 45343500 -260.511 249.156 -62.3098 183.998 -421.743 -111.864 128.619 -208.029 147.529 PRESSAVG: 45343500 2.97636 12.3043 -59.8969 12.3043 -47.563 -18.25 -59.8969 -18.25 35.7819 GPRESSAVG: 45343500 4.45671 16.2021 -62.1464 10.3684 -47.7453 -15.8396 -58.9075 -19.3639 34.1276 TIMING: 45343500 CPU: 37460.3, 0.00895354/step Wall: 37460.3, 0.00895353/step, 11.5811 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45343500 1884.8459 10351.0587 6867.9960 83.7424 -67612.7790 -669.7120 0.0000 0.0000 21886.2321 -27208.6159 309.2854 -49094.8480 -27044.8676 310.1807 -192.6770 -178.2418 311793.4037 -2.9349 -3.0537 PRESSURE: 45344000 828.945 74.3607 -5.48468 74.3607 492.25 199.828 -5.48468 199.828 547.24 GPRESSURE: 45344000 851.874 -84.6048 42.1223 -50.1133 429.27 77.3259 -182.753 226.854 565.161 PRESSAVG: 45344000 -63.0518 -53.4931 8.11364 -53.4931 32.234 18.776 8.11364 18.776 -2.88904 GPRESSAVG: 45344000 -61.3825 -55.3471 9.4823 -52.4871 31.976 17.7984 9.16778 17.6998 -2.28884 TIMING: 45344000 CPU: 37464.7, 0.00890978/step Wall: 37464.7, 0.00890978/step, 11.5233 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45344000 1828.3177 10387.0797 6803.6518 76.9716 -67874.3996 -378.5633 0.0000 0.0000 22017.4037 -27139.5385 311.1390 -49156.9421 -26965.2540 310.3791 622.8119 615.4352 310688.7640 -11.2356 -10.5651 PRESSURE: 45344500 485.093 140.654 -117.662 140.654 1104.63 210.098 -117.662 210.098 -694.736 GPRESSURE: 45344500 310.247 159.471 -41.8789 255.604 1075.22 67.5054 100.356 171.727 -454.035 PRESSAVG: 45344500 -58.8328 -44.5669 -34.8093 -44.5669 109.759 -38.0054 -34.8093 -38.0054 8.53295 GPRESSAVG: 45344500 -60.4917 -41.8442 -34.1789 -44.4859 109.559 -38.3619 -34.1755 -35.7461 11.3198 TIMING: 45344500 CPU: 37469.2, 0.00891806/step Wall: 37469.2, 0.00891806/step, 11.5328 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45344500 1814.8635 10254.2446 6874.3513 84.5968 -67747.2353 -583.2559 0.0000 0.0000 21921.4521 -27380.9829 309.7831 -49302.4350 -27216.8263 309.6619 298.3296 310.4790 310700.8438 19.8199 20.1291 LDB: ============= START OF LOAD BALANCING ============== 37471.1 LDB: ============== END OF LOAD BALANCING =============== 37471.1 LDB: =============== DONE WITH MIGRATION ================ 37471.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37471.5 LDB: Largest compute 280 load 0.041823 is 13.9% of average load 0.301562 LDB: Average compute 0.011372 is 3.8% of average load 0.301562 LDB: TIME 37471.5 LOAD: AVG 0.301562 MAX 0.321897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37471.5 LOAD: AVG 0.301562 MAX 0.321897 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37471.5 LOAD: AVG 0.301562 MAX 0.319486 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37471.5 LDB: =============== DONE WITH MIGRATION ================ 37471.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45345000 WRITING COORDINATES TO RESTART FILE AT STEP 45345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45345000 16.2074 -588.835 -282.588 -588.835 621.955 9.19719 -282.588 9.19719 995.55 GPRESSURE: 45345000 132.061 -446.08 -168.446 -404.762 549.195 -105.713 -213.57 -163.868 986.962 PRESSAVG: 45345000 -1.5853 -71.5395 -3.35686 -71.5395 -19.2178 -12.9944 -3.35686 -12.9944 -9.09356 GPRESSAVG: 45345000 -2.10487 -71.3782 -3.79834 -70.2709 -16.7127 -13.7506 -5.55503 -15.7439 -9.43924 TIMING: 45345000 CPU: 37473.7, 0.00898562/step Wall: 37473.7, 0.00898562/step, 11.6189 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45345000 1753.6002 10221.0455 6830.7942 76.5005 -68072.4061 -441.8573 0.0000 0.0000 21837.3636 -27794.9594 308.5948 -49632.3230 -27618.3687 307.6607 544.5706 556.0730 311714.1378 -9.9656 -9.4189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45345000 PRESSURE: 45345500 -470.435 4.9767 -11.6995 4.9767 -190.473 -249.666 -11.6995 -249.666 -96.0214 GPRESSURE: 45345500 -428.138 -127.544 22.1829 144.09 -104.49 -362.627 -5.82093 -79.53 -147.273 PRESSAVG: 45345500 39.5613 12.5576 -12.9644 12.5576 -36.5818 -15.4274 -12.9644 -15.4274 11.8475 GPRESSAVG: 45345500 41.8257 10.132 -13.9349 13.8185 -35.181 -14.6313 -10.9047 -14.6389 10.5842 TIMING: 45345500 CPU: 37478.2, 0.00895455/step Wall: 37478.2, 0.00895454/step, 11.5775 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45345500 1826.0396 10206.1293 6864.4789 64.0043 -67815.7655 -549.5728 0.0000 0.0000 21849.1733 -27555.5129 308.7617 -49404.6862 -27389.4096 308.4436 -252.3099 -226.6335 310966.6742 4.9423 5.7430 PRESSURE: 45346000 99.3103 -256.1 -143.593 -256.1 264.038 -9.02398 -143.593 -9.02398 -95.2355 GPRESSURE: 45346000 64.493 -188.861 -114.79 -50.4225 341.821 68.928 -280.572 168.937 -47.7282 PRESSAVG: 45346000 44.3378 -15.9598 1.43325 -15.9598 -34.4254 42.7931 1.43325 42.7931 -26.905 GPRESSAVG: 45346000 45.8637 -17.8502 2.61621 -14.8182 -37.0253 42.0111 -0.313625 42.4675 -27.0062 TIMING: 45346000 CPU: 37482.6, 0.00892423/step Wall: 37482.6, 0.00892423/step, 11.537 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45346000 1862.1832 10307.6697 6756.6307 76.7704 -67769.7125 -626.7564 0.0000 0.0000 21811.3389 -27581.8758 308.2270 -49393.2148 -27417.1958 308.8027 89.3710 119.5285 310115.1897 -5.6642 -6.0559 LDB: ============= START OF LOAD BALANCING ============== 37485.5 LDB: ============== END OF LOAD BALANCING =============== 37485.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37485.5 LDB: ============= START OF LOAD BALANCING ============== 37485.8 LDB: Largest compute 2452 load 0.037478 is 12.5% of average load 0.300606 LDB: Average compute 0.011378 is 3.8% of average load 0.300606 LDB: TIME 37485.8 LOAD: AVG 0.300606 MAX 0.324167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37485.8 LOAD: AVG 0.300606 MAX 0.324167 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37485.8 LOAD: AVG 0.300606 MAX 0.318638 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37485.8 LDB: =============== DONE WITH MIGRATION ================ 37485.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45346500 -436.255 184.807 171.573 184.807 -210.138 -310.665 171.573 -310.665 533.449 GPRESSURE: 45346500 -315.136 94.8473 200.111 288.03 -168.046 -257.755 142.934 -383.856 387.667 PRESSAVG: 45346500 -33.4009 -38.7095 6.0926 -38.7095 -48.5062 -18.0637 6.0926 -18.0637 -9.98826 GPRESSAVG: 45346500 -35.7204 -38.4137 7.7497 -41.8539 -48.9048 -19.1926 7.87614 -17.1711 -10.2454 TIMING: 45346500 CPU: 37487.1, 0.00904368/step Wall: 37487.1, 0.00904368/step, 11.6902 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45346500 1800.4611 10424.2561 6813.9348 81.5837 -67800.9990 -780.9163 0.0000 0.0000 22053.9548 -27407.7248 311.6556 -49461.6796 -27236.6315 308.9531 -37.6483 -31.8383 310854.8896 -30.6318 -31.6235 PRESSURE: 45347000 -148.037 -38.0444 -199.024 -38.0444 326.356 -61.4114 -199.024 -61.4114 243.991 GPRESSURE: 45347000 10.7672 -109.917 -321.932 54.5124 156.664 -132.581 -83.6447 91.7196 436.249 PRESSAVG: 45347000 25.9901 -20.3433 31.8484 -20.3433 -52.1988 18.0273 31.8484 18.0273 34.1991 GPRESSAVG: 45347000 24.6524 -20.2706 32.0062 -18.312 -50.8738 17.364 31.0225 18.0353 33.0571 TIMING: 45347000 CPU: 37491.6, 0.00895146/step Wall: 37491.6, 0.00895146/step, 11.5698 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45347000 1853.9641 10304.2332 6799.5142 80.5235 -67643.6944 -622.5004 0.0000 0.0000 21826.2696 -27401.6900 308.4380 -49227.9597 -27233.0445 309.6512 140.7698 201.2267 310297.3662 2.6635 2.2786 PRESSURE: 45347500 -149.454 417.113 -108.295 417.113 137.766 32.4304 -108.295 32.4304 -86.8929 GPRESSURE: 45347500 -20.8093 254.914 -223.57 261.288 14.4533 -94.6388 93.1653 -66.8201 -41.2486 PRESSAVG: 45347500 -10.7242 -3.8783 1.94766 -3.8783 -3.34727 -22.9329 1.94766 -22.9329 -16.8794 GPRESSAVG: 45347500 -12.9282 -6.7405 1.59286 -2.82173 -0.808042 -22.4046 -0.0838357 -20.287 -18.3016 TIMING: 45347500 CPU: 37496.1, 0.00889795/step Wall: 37496.1, 0.00889795/step, 11.4994 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45347500 1888.6950 10316.5981 6818.7202 80.8694 -67821.9531 -594.2852 0.0000 0.0000 22060.6421 -27250.7133 311.7501 -49311.3555 -27088.4650 309.7559 -32.8603 -15.8682 311989.6967 -10.3170 -10.6793 LDB: ============= START OF LOAD BALANCING ============== 37499.8 LDB: ============== END OF LOAD BALANCING =============== 37499.8 LDB: =============== DONE WITH MIGRATION ================ 37499.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37500.2 LDB: Largest compute 280 load 0.041110 is 13.6% of average load 0.302599 LDB: Average compute 0.011430 is 3.8% of average load 0.302599 LDB: TIME 37500.2 LOAD: AVG 0.302599 MAX 0.330812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37500.2 LOAD: AVG 0.302599 MAX 0.330812 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37500.2 LOAD: AVG 0.302599 MAX 0.320286 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37500.2 LDB: =============== DONE WITH MIGRATION ================ 37500.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45348000 249.467 -350.82 256.276 -350.82 409.246 219.652 256.276 219.652 467.937 GPRESSURE: 45348000 343.425 -555.96 82.4964 -252.498 483.655 328.936 161.239 356.517 341.28 PRESSAVG: 45348000 31.4556 -16.9931 11.2327 -16.9931 -23.1034 -41.1907 11.2327 -41.1907 -18.9431 GPRESSAVG: 45348000 30.0866 -14.9372 10.834 -16.9272 -23.9575 -36.5603 11.2629 -43.4796 -17.4426 TIMING: 45348000 CPU: 37500.5, 0.00891412/step Wall: 37500.5, 0.00891412/step, 11.519 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45348000 1845.1884 10299.1036 6796.8736 91.1230 -67728.5880 -717.0076 0.0000 0.0000 21965.1635 -27448.1436 310.4008 -49413.3071 -27275.4403 310.4258 375.5502 389.4534 309870.7226 -3.5303 -3.7711 PRESSURE: 45348500 -742.818 -8.88789 339.913 -8.88789 216.686 -107.839 339.913 -107.839 -275.358 GPRESSURE: 45348500 -560.826 -103.091 280.967 -91.6149 79.3784 -223.29 224.027 -9.20076 -243.162 PRESSAVG: 45348500 -37.7133 -1.94801 -11.3603 -1.94801 7.96724 27.1971 -11.3603 27.1971 -14.976 GPRESSAVG: 45348500 -36.7052 -0.794034 -13.0985 -1.73037 8.45479 26.1006 -12.3877 27.0386 -15.8002 TIMING: 45348500 CPU: 37505, 0.00887892/step Wall: 37505, 0.00887892/step, 11.4723 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45348500 1919.2436 10428.5836 6885.9576 96.3738 -67731.6868 -700.7354 0.0000 0.0000 21948.2027 -27154.0609 310.1611 -49102.2636 -26993.2265 310.3757 -267.1635 -241.5366 312426.8970 -14.9073 -14.6835 PRESSURE: 45349000 498.595 330.026 -93.312 330.026 -176.037 198.155 -93.312 198.155 251.054 GPRESSURE: 45349000 415.732 180.41 -66.2477 409.436 -177.472 288.608 -111.632 87.8449 384.037 PRESSAVG: 45349000 95.4927 4.77385 -2.15785 4.77385 -133.137 -21.0864 -2.15785 -21.0864 11.4375 GPRESSAVG: 45349000 98.2969 6.01257 -1.01256 5.45424 -132.627 -20.7329 -1.77697 -20.2299 10.6347 TIMING: 45349000 CPU: 37509.4, 0.00889385/step Wall: 37509.4, 0.00889386/step, 11.4904 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45349000 1829.9371 10379.8641 6888.5465 84.0569 -67811.1432 -547.2280 0.0000 0.0000 21957.9456 -27218.0211 310.2988 -49175.9667 -27033.4123 310.8756 191.2040 207.4320 311533.2046 -8.7356 -7.8983 LDB: ============= START OF LOAD BALANCING ============== 37514 LDB: ============== END OF LOAD BALANCING =============== 37514 LDB: =============== DONE WITH MIGRATION ================ 37514 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37514.4 LDB: Largest compute 2535 load 0.039155 is 13.1% of average load 0.300031 LDB: Average compute 0.011364 is 3.8% of average load 0.300031 LDB: TIME 37514.4 LOAD: AVG 0.300031 MAX 0.323718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37514.4 LOAD: AVG 0.300031 MAX 0.323718 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37514.4 LOAD: AVG 0.300031 MAX 0.317398 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37514.4 LDB: =============== DONE WITH MIGRATION ================ 37514.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45349500 182.928 241.128 23.3233 241.128 898.054 67.2936 23.3233 67.2936 369.097 GPRESSURE: 45349500 290.312 240.113 56.4065 84.3926 929.405 78.2245 -247.802 -21.7824 298.482 PRESSAVG: 45349500 94.6821 28.5316 -15.1866 28.5316 -60.2932 -2.37999 -15.1866 -2.37999 8.74794 GPRESSAVG: 45349500 93.6952 27.5068 -19.2308 28.5891 -59.6245 -2.71276 -14.9418 -3.79178 9.45725 TIMING: 45349500 CPU: 37513.9, 0.00889161/step Wall: 37513.9, 0.00889161/step, 11.4862 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45349500 1866.8846 10419.7256 6833.0369 85.6634 -67763.3968 -562.2409 0.0000 0.0000 21973.1309 -27147.1963 310.5134 -49120.3272 -26983.7963 310.6027 483.3593 506.0663 311505.6374 14.3789 14.5093 WRITING COORDINATES TO DCD FILE AT STEP 45350000 WRITING COORDINATES TO RESTART FILE AT STEP 45350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45350000 66.2058 -3.73632 -132.335 -3.73632 -118.412 -33.6567 -132.335 -33.6567 -332.126 GPRESSURE: 45350000 90.147 -54.1155 -170.448 118.483 -193.199 -100.39 -85.9881 -63.4121 -192.44 PRESSAVG: 45350000 16.1199 2.72421 3.08438 2.72421 55.4959 13.503 3.08438 13.503 -42.9531 GPRESSAVG: 45350000 17.5915 2.34165 4.39624 3.11197 56.5236 14.9295 4.05594 16.3003 -43.8835 TIMING: 45350000 CPU: 37518.3, 0.00890013/step Wall: 37518.3, 0.00890013/step, 11.496 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45350000 1860.6623 10222.4403 6839.8895 87.9868 -67595.4172 -731.1492 0.0000 0.0000 21934.4034 -27381.1841 309.9661 -49315.5875 -27202.5972 310.3229 -128.1107 -98.4973 311269.7158 9.5542 10.0772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45350000 WRITING VELOCITIES TO RESTART FILE AT STEP 45350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45350500 286.982 61.3136 -97.075 61.3136 212.323 -126.47 -97.075 -126.47 398.584 GPRESSURE: 45350500 320.072 -116.301 78.9429 20.048 287.967 51.6522 -38.081 -174.711 324.593 PRESSAVG: 45350500 -22.996 -70.6716 22.386 -70.6716 -1.86179 -17.5525 22.386 -17.5525 -16.6833 GPRESSAVG: 45350500 -23.8548 -69.385 22.9747 -68.1079 -3.61377 -17.4217 21.5736 -17.8448 -15.354 TIMING: 45350500 CPU: 37522.8, 0.00891283/step Wall: 37522.8, 0.00891283/step, 11.5112 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45350500 1791.4805 10378.7990 6818.9592 80.5438 -67557.5357 -792.0752 0.0000 0.0000 21982.3572 -27297.4712 310.6438 -49279.8284 -27118.3334 309.8066 299.2962 310.8773 311006.4471 -13.8470 -14.2742 LDB: ============= START OF LOAD BALANCING ============== 37528.3 LDB: ============== END OF LOAD BALANCING =============== 37528.3 LDB: =============== DONE WITH MIGRATION ================ 37528.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37528.6 LDB: Largest compute 280 load 0.041061 is 13.6% of average load 0.300995 LDB: Average compute 0.011385 is 3.8% of average load 0.300995 LDB: TIME 37528.6 LOAD: AVG 0.300995 MAX 0.323983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37528.6 LOAD: AVG 0.300995 MAX 0.323983 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37528.6 LOAD: AVG 0.300995 MAX 0.317803 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37528.6 LDB: =============== DONE WITH MIGRATION ================ 37528.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45351000 450.172 -233.237 140.982 -233.237 -109.077 153.76 140.982 153.76 508.858 GPRESSURE: 45351000 255.016 -80.1836 188.399 -368.546 -33.2277 161.854 21.9538 176.183 600.933 PRESSAVG: 45351000 32.7103 -67.8632 23.9567 -67.8632 -50.9881 -32.9614 23.9567 -32.9614 -29.7433 GPRESSAVG: 45351000 32.5268 -66.4483 23.6949 -67.6308 -53.1249 -33.6463 22.7566 -35.4235 -29.2132 TIMING: 45351000 CPU: 37527.2, 0.00892989/step Wall: 37527.2, 0.00892989/step, 11.532 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45351000 1833.7396 10323.8252 6829.2235 96.5426 -67659.0471 -620.7449 0.0000 0.0000 22032.1737 -27164.2874 311.3478 -49196.4611 -26993.3495 310.3574 283.3176 274.2404 310014.2087 -16.0070 -16.6038 PRESSURE: 45351500 -94.1835 242.404 -170.506 242.404 -17.2698 310.367 -170.506 310.367 -220.58 GPRESSURE: 45351500 -59.4124 359.208 -212.411 361.127 71.2824 481.196 -138.834 276.934 -226.045 PRESSAVG: 45351500 -27.5386 15.4332 -0.423638 15.4332 -9.58843 -29.184 -0.423638 -29.184 -17.0749 GPRESSAVG: 45351500 -25.5292 15.8554 1.6017 13.2665 -10.4632 -29.9541 -1.46146 -26.6957 -16.1567 TIMING: 45351500 CPU: 37531.7, 0.0088648/step Wall: 37531.7, 0.0088648/step, 11.4467 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45351500 1820.9752 10311.3432 6817.9486 81.6895 -67634.9029 -622.5824 0.0000 0.0000 21870.7706 -27354.7582 309.0669 -49225.5288 -27190.0915 310.0939 -110.6779 -71.3916 310676.0182 -18.0673 -17.3830 PRESSURE: 45352000 310.822 -244.786 43.2765 -244.786 -257.06 -370.827 43.2765 -370.827 -419.414 GPRESSURE: 45352000 212.499 -209.12 32.435 -162.45 -249.002 -482.214 211.061 -343.42 -232.818 PRESSAVG: 45352000 -11.3146 -66.3963 18.3222 -66.3963 -19.3008 17.2096 18.3222 17.2096 6.31198 GPRESSAVG: 45352000 -11.9778 -67.8918 16.1852 -66.3338 -18.2161 20.5369 19.8704 13.9735 3.34165 TIMING: 45352000 CPU: 37536.1, 0.00894273/step Wall: 37536.1, 0.00894273/step, 11.5461 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45352000 1850.0503 10287.6065 6798.8840 83.2825 -67805.2027 -559.0939 0.0000 0.0000 22036.7569 -27307.7164 311.4125 -49344.4733 -27143.6159 309.2718 -121.8842 -89.7738 311764.1796 -8.1011 -8.9508 PRESSURE: 45352500 -98.766 -134.109 -166.685 -134.109 82.3279 244.461 -166.685 244.461 -25.9437 GPRESSURE: 45352500 -178.044 40.2739 -173.732 -9.23466 191.295 290.851 175.126 85.6047 16.6051 PRESSAVG: 45352500 -73.9768 -93.4775 -10.0091 -93.4775 61.6795 -34.6424 -10.0091 -34.6424 1.06687 GPRESSAVG: 45352500 -71.2445 -91.6344 -10.2744 -94.5157 61.1209 -35.8784 -10.6038 -33.899 1.06513 TIMING: 45352500 CPU: 37540.6, 0.00892751/step Wall: 37540.6, 0.00892751/step, 11.5252 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45352500 1872.4121 10332.0394 6824.6598 82.8418 -67862.9825 -548.3380 0.0000 0.0000 22043.5220 -27255.8455 311.5081 -49299.3675 -27093.3755 309.7094 -14.1272 9.9522 310846.3222 -3.7435 -3.0195 LDB: ============= START OF LOAD BALANCING ============== 37542.5 LDB: ============== END OF LOAD BALANCING =============== 37542.5 LDB: =============== DONE WITH MIGRATION ================ 37542.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37542.9 LDB: Largest compute 280 load 0.038690 is 12.9% of average load 0.300908 LDB: Average compute 0.011361 is 3.8% of average load 0.300908 LDB: TIME 37542.9 LOAD: AVG 0.300908 MAX 0.32524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37542.9 LOAD: AVG 0.300908 MAX 0.32524 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37542.9 LOAD: AVG 0.300908 MAX 0.317865 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37542.9 LDB: =============== DONE WITH MIGRATION ================ 37542.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45353000 302.683 -156.343 -184.899 -156.343 240.238 117.667 -184.899 117.667 375.461 GPRESSURE: 45353000 260.923 -193.239 -194.04 -117.208 263.881 219.525 124.508 32.7042 396.276 PRESSAVG: 45353000 -1.33277 -30.8845 -5.01232 -30.8845 43.7458 -12.8941 -5.01232 -12.8941 22.8155 GPRESSAVG: 45353000 -1.35395 -33.0752 -4.37011 -31.9073 44.2845 -12.5356 -7.06313 -14.4751 23.3528 TIMING: 45353000 CPU: 37545.1, 0.00891984/step Wall: 37545.1, 0.00891984/step, 11.514 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45353000 1840.1955 10313.3191 6840.4534 82.9961 -67972.0893 -548.5576 0.0000 0.0000 21903.6895 -27539.9934 309.5321 -49443.6829 -27365.5801 309.3242 306.1273 307.0266 309475.9654 21.7428 22.0944 PRESSURE: 45353500 -149.15 -151.851 -87.212 -151.851 -15.9503 -567.697 -87.212 -567.697 224.166 GPRESSURE: 45353500 -217.139 -127.883 11.7939 -26.4994 57.0297 -480.093 15.7174 -593.875 230.416 PRESSAVG: 45353500 -30.4913 -7.05496 12.3933 -7.05496 46.5482 -6.87545 12.3933 -6.87545 24.2994 GPRESSAVG: 45353500 -31.785 -8.9248 14.0364 -5.77767 46.4378 -8.66606 13.0383 -7.31135 23.4083 TIMING: 45353500 CPU: 37549.5, 0.00888596/step Wall: 37549.5, 0.00888596/step, 11.4691 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45353500 1920.4579 10381.7759 6790.6686 93.3956 -67921.1379 -533.5385 0.0000 0.0000 21939.3224 -27329.0558 310.0356 -49268.3783 -27166.0812 309.5294 19.6886 23.4357 309990.0805 13.4521 12.6870 PRESSURE: 45354000 56.8168 62.0075 -72.0046 62.0075 -345.619 21.5104 -72.0046 21.5104 64.3718 GPRESSURE: 45354000 -33.6345 55.8234 -72.3767 160.082 -180.658 -97.733 -246.687 42.2404 55.1507 PRESSAVG: 45354000 -16.6429 39.9002 27.1854 39.9002 32.006 -26.3561 27.1854 -26.3561 19.6581 GPRESSAVG: 45354000 -15.9816 39.1485 25.0251 37.8667 29.8803 -25.9403 30.1949 -27.5863 20.1733 TIMING: 45354000 CPU: 37553.9, 0.00884794/step Wall: 37553.9, 0.00884794/step, 11.4188 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45354000 1831.4084 10265.6229 6800.9173 79.4997 -67921.5876 -523.0370 0.0000 0.0000 21880.8482 -27586.3281 309.2093 -49467.1763 -27413.8655 309.7654 -74.8102 -53.0471 310621.5728 11.6738 11.3574 LDB: ============= START OF LOAD BALANCING ============== 37556.8 LDB: ============== END OF LOAD BALANCING =============== 37556.8 LDB: =============== DONE WITH MIGRATION ================ 37556.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37557.1 LDB: Largest compute 2548 load 0.038088 is 12.6% of average load 0.301382 LDB: Average compute 0.011362 is 3.8% of average load 0.301382 LDB: TIME 37557.1 LOAD: AVG 0.301382 MAX 0.324343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37557.1 LOAD: AVG 0.301382 MAX 0.324343 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37557.1 LOAD: AVG 0.301382 MAX 0.319293 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37557.1 LDB: =============== DONE WITH MIGRATION ================ 37557.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45354500 -179.145 121.333 225.002 121.333 263.509 -204.492 225.002 -204.492 -912.468 GPRESSURE: 45354500 -461.126 171.788 334.997 0.735858 253.799 -202.433 73.8254 -141.175 -576.582 PRESSAVG: 45354500 -44.5538 -11.8724 -27.0194 -11.8724 80.7911 -30.3673 -27.0194 -30.3673 6.52827 GPRESSAVG: 45354500 -44.437 -9.00348 -24.9834 -12.8763 80.4449 -29.6665 -25.7337 -29.9557 7.51486 TIMING: 45354500 CPU: 37558.4, 0.00888385/step Wall: 37558.4, 0.00888384/step, 11.4639 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45354500 1906.5771 10299.1798 6861.0346 81.4071 -67661.1470 -858.3573 0.0000 0.0000 21709.6804 -27661.6252 306.7905 -49371.3056 -27496.7813 307.4986 -276.0351 -261.3030 311064.7963 14.2552 14.5076 WRITING COORDINATES TO DCD FILE AT STEP 45355000 WRITING COORDINATES TO RESTART FILE AT STEP 45355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45355000 112.179 -83.3748 -199.483 -83.3748 -188.221 97.0892 -199.483 97.0892 -266.164 GPRESSURE: 45355000 133.243 -95.4934 -105.374 48.4213 -326.811 126.441 -358.13 71.5484 -130.706 PRESSAVG: 45355000 -11.5611 -8.27491 -33.8644 -8.27491 -14.2613 54.7734 -33.8644 54.7734 7.17692 GPRESSAVG: 45355000 -12.4365 -8.55421 -35.2127 -7.22717 -14.3461 55.1837 -34.6061 55.6181 6.10065 TIMING: 45355000 CPU: 37562.8, 0.00886704/step Wall: 37562.8, 0.00886704/step, 11.4409 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45355000 1893.3291 10421.6113 6800.7085 75.8215 -67498.8450 -745.9961 0.0000 0.0000 21768.3874 -27284.9833 307.6201 -49053.3707 -27114.6530 308.6164 -114.0687 -108.0913 310857.7560 -6.2152 -6.8940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45355000 PRESSURE: 45355500 513.762 -7.53919 -232.454 -7.53919 -31.0714 -414.608 -232.454 -414.608 675.642 GPRESSURE: 45355500 581.684 -1.76698 -331.378 -43.8322 95.4202 -427.223 -94.8123 -347.342 568.228 PRESSAVG: 45355500 -14.5442 -22.3151 14.9021 -22.3151 -19.7245 -0.95962 14.9021 -0.95962 16.8122 GPRESSAVG: 45355500 -15.5857 -22.1964 12.1912 -22.9651 -18.3869 -0.228784 16.1146 -1.72192 14.9973 TIMING: 45355500 CPU: 37567.2, 0.00886952/step Wall: 37567.2, 0.00886953/step, 11.4429 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45355500 1827.3691 10316.7710 6793.2556 83.9150 -67842.9742 -551.6288 0.0000 0.0000 21943.0521 -27430.2402 310.0883 -49373.2923 -27246.9315 309.7153 386.1109 415.1106 310764.6161 -5.8188 -6.3251 LDB: ============= START OF LOAD BALANCING ============== 37571 LDB: ============== END OF LOAD BALANCING =============== 37571 LDB: =============== DONE WITH MIGRATION ================ 37571 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37571.3 LDB: Largest compute 2535 load 0.040937 is 13.5% of average load 0.302533 LDB: Average compute 0.011394 is 3.8% of average load 0.302533 LDB: TIME 37571.3 LOAD: AVG 0.302533 MAX 0.32742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37571.3 LOAD: AVG 0.302533 MAX 0.32742 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37571.3 LOAD: AVG 0.302533 MAX 0.320096 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37571.3 LDB: =============== DONE WITH MIGRATION ================ 37571.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45356000 576.361 108.804 -331.214 108.804 1.50455 160.416 -331.214 160.416 -237.417 GPRESSURE: 45356000 599.544 257.402 -344.263 12.7804 10.4896 183.253 -311.157 125.675 -176.118 PRESSAVG: 45356000 4.86525 33.8057 -28.0134 33.8057 0.227028 -13.6869 -28.0134 -13.6869 19.1569 GPRESSAVG: 45356000 4.40169 35.4282 -25.9215 34.2055 -1.55911 -14.129 -29.4493 -14.4323 18.8256 TIMING: 45356000 CPU: 37571.7, 0.00894435/step Wall: 37571.7, 0.00894435/step, 11.5382 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45356000 1850.1658 10411.2879 6828.4089 76.6776 -67806.1010 -532.9667 0.0000 0.0000 21806.3973 -27366.1302 308.1572 -49172.5274 -27194.7988 310.1787 113.4827 144.6385 309077.1648 8.0831 7.2227 PRESSURE: 45356500 397.551 177.341 264.387 177.341 227.715 57.7477 264.387 57.7477 281.767 GPRESSURE: 45356500 512.858 151.256 248.276 220.729 267.231 192.722 136.676 -14.8398 222.25 PRESSAVG: 45356500 22.6792 -38.3455 -31.4588 -38.3455 -0.969539 10.0299 -31.4588 10.0299 15.6562 GPRESSAVG: 45356500 23.0477 -35.9541 -31.5342 -37.0875 -0.681453 9.09897 -31.8066 10.0702 15.9103 TIMING: 45356500 CPU: 37576.1, 0.00884128/step Wall: 37576.1, 0.00884128/step, 11.404 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45356500 1884.3969 10353.6446 6779.4478 78.0278 -67776.7591 -488.2460 0.0000 0.0000 21841.3749 -27328.1132 308.6515 -49169.4881 -27153.0014 309.7595 302.3447 334.1130 310435.4353 12.4553 12.7588 PRESSURE: 45357000 -236.031 -86.1463 -209.691 -86.1463 520.941 255.328 -209.691 255.328 -97.4859 GPRESSURE: 45357000 -201.456 -135.767 -177.073 -211.18 467.857 195.737 -158.273 186.916 -59.187 PRESSAVG: 45357000 0.0244117 -78.3421 77.6545 -78.3421 -9.69442 56.3543 77.6545 56.3543 -28.4499 GPRESSAVG: 45357000 0.0145726 -78.7575 78.1467 -78.8895 -8.65156 56.0995 77.7489 56.6128 -30.378 TIMING: 45357000 CPU: 37580.6, 0.00887507/step Wall: 37580.6, 0.00887507/step, 11.4464 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45357000 1900.3791 10399.7350 6829.9977 74.9106 -67796.2359 -679.9442 0.0000 0.0000 21991.9285 -27279.2292 310.7790 -49271.1576 -27104.5946 310.3188 62.4747 69.0714 309213.7265 -12.7066 -13.0050 LDB: ============= START OF LOAD BALANCING ============== 37585.2 LDB: ============== END OF LOAD BALANCING =============== 37585.2 LDB: =============== DONE WITH MIGRATION ================ 37585.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37585.5 LDB: Largest compute 2535 load 0.038756 is 12.8% of average load 0.301675 LDB: Average compute 0.011359 is 3.8% of average load 0.301675 LDB: TIME 37585.5 LOAD: AVG 0.301675 MAX 0.32491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37585.5 LOAD: AVG 0.301675 MAX 0.32491 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37585.5 LOAD: AVG 0.301675 MAX 0.318649 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37585.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37585.5 PRESSURE: 45357500 307.8 182.493 39.9216 182.493 327.149 -611.778 39.9216 -611.778 -195.123 GPRESSURE: 45357500 390.743 88.8668 132.802 122.775 209.498 -429.737 14.7031 -635.917 -123.095 PRESSAVG: 45357500 -46.393 -6.15372 78.6715 -6.15372 19.2355 10.2268 78.6715 10.2268 3.20246 GPRESSAVG: 45357500 -45.2475 -5.94804 78.8147 -6.58985 17.4836 11.7697 78.314 11.1989 3.89411 TIMING: 45357500 CPU: 37585, 0.00886345/step Wall: 37585, 0.00886345/step, 11.4302 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45357500 1831.5219 10312.6155 6807.9470 81.2745 -67508.1366 -623.8028 0.0000 0.0000 21927.7136 -27170.8667 309.8716 -49098.5804 -27003.6749 311.1383 146.6087 159.0486 311636.5762 -7.9850 -7.9566 PRESSURE: 45358000 42.7844 173.245 178.893 173.245 707.378 -547.272 178.893 -547.272 862.253 GPRESSURE: 45358000 119.946 190.029 315.003 247.375 770.513 -403.379 315.141 -404.749 735.545 PRESSAVG: 45358000 26.6197 3.30867 -9.08861 3.30867 -23.592 -25.9574 -9.08861 -25.9574 1.42369 GPRESSAVG: 45358000 26.8445 1.63546 -9.20447 5.88404 -24.823 -26.5707 -11.5267 -26.481 0.537329 TIMING: 45358000 CPU: 37589.4, 0.00888486/step Wall: 37589.4, 0.00888486/step, 11.4565 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45358000 1830.4922 10240.2705 6839.6026 74.8220 -67698.1369 -596.9094 0.0000 0.0000 22034.5874 -27275.2715 311.3819 -49309.8589 -27113.7464 310.6271 537.4717 542.0016 311000.9497 1.4838 0.8530 PRESSURE: 45358500 -83.1724 -120.695 131.544 -120.695 264.378 -242.631 131.544 -242.631 276.657 GPRESSURE: 45358500 99.2376 -111.935 221.965 -167.677 108.478 -272.461 -81.325 -351.517 350.788 PRESSAVG: 45358500 34.0438 -8.59665 54.7588 -8.59665 -6.08112 2.28704 54.7588 2.28704 -8.18989 GPRESSAVG: 45358500 32.0128 -11.1189 54.4914 -8.54111 -6.07525 3.20882 55.0673 4.03207 -7.44941 TIMING: 45358500 CPU: 37593.9, 0.00884783/step Wall: 37593.9, 0.00884783/step, 11.4076 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45358500 1816.5045 10242.9497 6795.3529 78.7343 -67933.1336 -498.2630 0.0000 0.0000 21856.0277 -27641.8276 308.8586 -49497.8552 -27458.3924 308.8776 152.6209 186.1679 310954.0782 6.5909 6.1627 LDB: ============= START OF LOAD BALANCING ============== 37599.4 LDB: ============== END OF LOAD BALANCING =============== 37599.4 LDB: =============== DONE WITH MIGRATION ================ 37599.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37599.7 LDB: Largest compute 2548 load 0.041150 is 13.6% of average load 0.303060 LDB: Average compute 0.011435 is 3.8% of average load 0.303060 LDB: TIME 37599.7 LOAD: AVG 0.30306 MAX 0.331109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37599.7 LOAD: AVG 0.30306 MAX 0.331109 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37599.7 LOAD: AVG 0.30306 MAX 0.320831 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37599.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37599.7 PRESSURE: 45359000 445.147 -105.466 276.057 -105.466 484.569 -494.337 276.057 -494.337 230.016 GPRESSURE: 45359000 404.613 -194.65 174.797 -18.3577 693.545 -349.911 13.666 -223.918 209.704 PRESSAVG: 45359000 34.7889 -28.183 72.3469 -28.183 10.1723 60.2019 72.3469 60.2019 4.79514 GPRESSAVG: 45359000 37.2922 -31.4421 71.4139 -29.1953 10.8313 58.419 72.809 58.5006 5.72703 TIMING: 45359000 CPU: 37598.3, 0.00894684/step Wall: 37598.3, 0.00894684/step, 11.534 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45359000 1859.3761 10353.3886 6809.2921 93.8344 -68004.9594 -470.7599 0.0000 0.0000 21921.5584 -27438.2696 309.7846 -49359.8280 -27256.7547 309.8141 386.5771 435.9537 309815.4247 16.5854 17.9502 PRESSURE: 45359500 -5.79388 -145.795 -230.488 -145.795 6.32914 -318.926 -230.488 -318.926 -71.7748 GPRESSURE: 45359500 -68.6618 -122.454 -108.786 32.2939 140.193 -343.494 -251.889 -249.259 -65.7906 PRESSAVG: 45359500 -45.7898 -0.047785 -42.3332 -0.047785 79.2372 -23.9075 -42.3332 -23.9075 17.3478 GPRESSAVG: 45359500 -44.2213 1.20929 -41.9058 0.985445 79.094 -22.6517 -39.299 -26.0768 16.2145 TIMING: 45359500 CPU: 37602.8, 0.0089416/step Wall: 37602.8, 0.0089416/step, 11.526 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45359500 1921.3748 10237.3226 6857.6951 79.8650 -67641.5624 -627.0029 0.0000 0.0000 21711.7410 -27460.5668 306.8196 -49172.3078 -27286.1257 309.6953 -23.7465 1.9136 309893.1023 16.9318 17.0291 WRITING COORDINATES TO DCD FILE AT STEP 45360000 WRITING COORDINATES TO RESTART FILE AT STEP 45360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45360000 -272.528 207.7 316.956 207.7 180.237 273.935 316.956 273.935 975.736 GPRESSURE: 45360000 6.80933 25.551 314.773 162.061 28.4129 223.377 185.412 96.575 885.096 PRESSAVG: 45360000 -82.6698 -6.45782 -25.8523 -6.45782 73.3303 -14.1124 -25.8523 -14.1124 17.0308 GPRESSAVG: 45360000 -83.1373 -6.73603 -26.8113 -5.82822 74.0968 -15.1006 -27.0027 -11.8301 18.1911 TIMING: 45360000 CPU: 37607.3, 0.00892389/step Wall: 37607.3, 0.00892389/step, 11.5019 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45360000 1790.9462 10127.5544 6812.5418 85.4077 -67761.5328 -680.7310 0.0000 0.0000 22104.5090 -27521.3046 312.3700 -49625.8136 -27336.5558 309.6665 294.4816 306.7729 310145.6312 2.5638 3.0502 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45360000 PRESSURE: 45360500 205.567 -157.306 -39.2428 -157.306 -391.916 47.1471 -39.2428 47.1471 -700.017 GPRESSURE: 45360500 231.938 -185.624 -32.8836 -52.5655 -384.782 163.88 -95.7599 231.51 -679.907 PRESSAVG: 45360500 -13.0835 -56.7912 -23.7499 -56.7912 17.6292 -4.20463 -23.7499 -4.20463 2.17187 GPRESSAVG: 45360500 -13.5927 -57.5955 -22.8929 -55.2019 16.2708 -3.45775 -22.569 -4.76514 0.852636 TIMING: 45360500 CPU: 37611.7, 0.00891401/step Wall: 37611.7, 0.00891401/step, 11.4879 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45360500 1822.7441 10442.0196 6865.8971 81.3220 -67777.9798 -691.8741 0.0000 0.0000 21851.4726 -27406.3984 308.7942 -49257.8710 -27241.9793 309.7698 -295.4555 -277.5839 310565.4534 2.2392 1.1769 LDB: ============= START OF LOAD BALANCING ============== 37613.7 LDB: ============== END OF LOAD BALANCING =============== 37613.7 LDB: =============== DONE WITH MIGRATION ================ 37613.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37614 LDB: Largest compute 280 load 0.041588 is 13.8% of average load 0.300836 LDB: Average compute 0.011351 is 3.8% of average load 0.300836 LDB: TIME 37614 LOAD: AVG 0.300836 MAX 0.318446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37614 LOAD: AVG 0.300836 MAX 0.318446 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37614 LOAD: AVG 0.300836 MAX 0.318446 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37614 LDB: =============== DONE WITH MIGRATION ================ 37614 Info: useSync: 1 useProxySync: 0 PRESSURE: 45361000 67.4061 229.242 286.501 229.242 58.7301 40.7766 286.501 40.7766 -73.4309 GPRESSURE: 45361000 264.527 296.497 432.468 413.487 80.6828 -11.5183 428.049 98.3686 -245.499 PRESSAVG: 45361000 -17.6739 -47.9631 -18.0077 -47.9631 20.5427 3.15449 -18.0077 3.15449 -3.5978 GPRESSAVG: 45361000 -16.7066 -48.1387 -19.5945 -47.6556 21.7265 1.92443 -16.5134 1.34846 -4.20022 TIMING: 45361000 CPU: 37616.2, 0.00895441/step Wall: 37616.2, 0.00895441/step, 11.5388 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45361000 1872.7089 10267.0360 6868.0945 86.3697 -67513.9443 -693.2241 0.0000 0.0000 22030.5685 -27082.3909 311.3251 -49112.9594 -26919.4582 310.4018 17.5685 33.2369 309949.6399 -0.2430 0.2732 PRESSURE: 45361500 47.0798 142.275 -31.458 142.275 353.811 118.611 -31.458 118.611 269.932 GPRESSURE: 45361500 8.11413 34.7909 -18.3637 63.7238 410.584 47.3945 219.422 -53.3569 249.455 PRESSAVG: 45361500 34.9948 -5.2762 39.7227 -5.2762 -15.8681 21.4646 39.7227 21.4646 6.00958 GPRESSAVG: 45361500 34.7416 -6.29153 41.0874 -4.55303 -15.1134 21.177 39.953 19.4923 5.52825 TIMING: 45361500 CPU: 37620.7, 0.00903058/step Wall: 37620.7, 0.00903058/step, 11.6357 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45361500 1879.5465 10397.6868 6837.8128 77.6860 -67500.6726 -669.2031 0.0000 0.0000 21821.5069 -27155.6367 308.3707 -48977.1436 -26986.3216 310.6826 223.6078 222.7178 312015.3123 8.3787 8.3855 PRESSURE: 45362000 385.795 -102.75 89.0861 -102.75 297.451 232.857 89.0861 232.857 -34.6288 GPRESSURE: 45362000 514.199 -76.2717 101.222 134.338 220.364 223.018 268.93 225.242 -50.2166 PRESSAVG: 45362000 -15.0456 -46.974 -35.0484 -46.974 30.7928 55.8988 -35.0484 55.8988 -10.6166 GPRESSAVG: 45362000 -16.4276 -45.0076 -35.1786 -45.3499 29.2615 54.2284 -35.4111 57.6528 -9.56308 TIMING: 45362000 CPU: 37625.2, 0.00890808/step Wall: 37625.2, 0.00890808/step, 11.4766 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45362000 1887.5327 10366.5716 6824.0253 93.9596 -67867.8507 -554.9115 0.0000 0.0000 22084.4032 -27166.2698 312.0859 -49250.6730 -26991.9248 310.2062 216.2058 228.1154 310731.2574 1.7102 1.0903 LDB: ============= START OF LOAD BALANCING ============== 37628 LDB: ============== END OF LOAD BALANCING =============== 37628 LDB: =============== DONE WITH MIGRATION ================ 37628 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37628.4 LDB: Largest compute 280 load 0.042552 is 14.2% of average load 0.300659 LDB: Average compute 0.011342 is 3.8% of average load 0.300659 LDB: TIME 37628.4 LOAD: AVG 0.300659 MAX 0.328477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37628.4 LOAD: AVG 0.300659 MAX 0.328477 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37628.4 LOAD: AVG 0.300659 MAX 0.318178 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37628.4 LDB: =============== DONE WITH MIGRATION ================ 37628.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45362500 108.637 -380.626 -236.914 -380.626 -335.615 -326.147 -236.914 -326.147 -12.5033 GPRESSURE: 45362500 76.7479 -285.339 -166.311 -530.104 -310.563 -345.4 -257.351 -236.481 -2.95005 PRESSAVG: 45362500 10.1519 -40.704 -67.1073 -40.704 -31.4859 -13.0152 -67.1073 -13.0152 34.7759 GPRESSAVG: 45362500 11.5621 -39.5458 -68.5597 -41.4416 -30.6623 -13.063 -68.9485 -12.9484 35.3657 TIMING: 45362500 CPU: 37629.6, 0.0088962/step Wall: 37629.6, 0.00889621/step, 11.46 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45362500 1914.5396 10393.4365 6852.0538 94.3949 -67623.8293 -569.7321 0.0000 0.0000 21908.6419 -27030.4947 309.6021 -48939.1365 -26853.6420 311.3574 -79.8271 -78.9216 312948.8583 4.4806 5.4218 PRESSURE: 45363000 110.544 64.0757 273.786 64.0757 442.856 -61.0414 273.786 -61.0414 683.473 GPRESSURE: 45363000 195.639 132.342 369.555 191.172 398.08 -164.097 106.233 43.4168 751.257 PRESSAVG: 45363000 75.38 -45.4161 -70.4534 -45.4161 -60.7821 -32.5441 -70.4534 -32.5441 27.277 GPRESSAVG: 45363000 76.107 -44.5588 -67.8208 -45.9922 -61.6857 -33.7395 -68.1014 -33.6007 27.0718 TIMING: 45363000 CPU: 37634.1, 0.00889375/step Wall: 37634.1, 0.00889375/step, 11.4556 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45363000 1848.8471 10425.4373 6835.3265 74.7235 -67658.5718 -519.6532 0.0000 0.0000 21899.9117 -27093.9791 309.4787 -48993.8908 -26921.7063 310.8765 412.2908 448.3251 310733.9169 13.9583 13.8310 PRESSURE: 45363500 -60.9159 473.413 -86.7156 473.413 236.937 50.2943 -86.7156 50.2943 900.849 GPRESSURE: 45363500 124.489 439.774 -26.0155 375.048 133.014 281.014 107.755 -115.85 833.141 PRESSAVG: 45363500 52.2128 8.80673 56.3562 8.80673 13.6149 31.5681 56.3562 31.5681 14.5269 GPRESSAVG: 45363500 51.9479 6.25396 54.2223 9.09448 15.9463 31.947 57.3082 31.2477 15.4224 TIMING: 45363500 CPU: 37638.5, 0.00885466/step Wall: 37638.5, 0.00885466/step, 11.4041 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45363500 1864.8387 10338.8152 6855.7298 89.1150 -67612.5426 -607.2273 0.0000 0.0000 21751.8586 -27319.4125 307.3865 -49071.2712 -27149.8291 310.1607 358.9568 363.5479 310835.6592 26.7849 27.7722 LDB: ============= START OF LOAD BALANCING ============== 37642.2 LDB: ============== END OF LOAD BALANCING =============== 37642.2 LDB: =============== DONE WITH MIGRATION ================ 37642.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37642.6 LDB: Largest compute 280 load 0.039200 is 13.0% of average load 0.302434 LDB: Average compute 0.011381 is 3.8% of average load 0.302434 LDB: TIME 37642.6 LOAD: AVG 0.302434 MAX 0.33 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37642.6 LOAD: AVG 0.302434 MAX 0.33 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37642.6 LOAD: AVG 0.302434 MAX 0.320274 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37642.6 LDB: =============== DONE WITH MIGRATION ================ 37642.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45364000 -516.288 277.108 -325.037 277.108 -130.977 230.414 -325.037 230.414 -59.864 GPRESSURE: 45364000 -293.001 228.495 -82.6601 501.022 -169.649 209.057 -406.177 -206.402 -179.651 PRESSAVG: 45364000 -43.0385 -36.8146 -25.312 -36.8146 44.9072 37.8784 -25.312 37.8784 4.92798 GPRESSAVG: 45364000 -44.4439 -37.2946 -24.7737 -38.1972 45.2209 37.5336 -26.1388 35.6776 3.20834 TIMING: 45364000 CPU: 37643, 0.00896725/step Wall: 37643, 0.00896725/step, 11.5478 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45364000 1887.5574 10337.4197 6801.6779 86.8125 -67842.9107 -556.2324 0.0000 0.0000 21861.2810 -27424.3946 308.9328 -49285.6756 -27255.5508 309.2269 -235.7098 -214.1002 311091.0610 2.2655 1.3284 PRESSURE: 45364500 161.66 -209.522 -369.605 -209.522 -280.119 612.962 -369.605 612.962 -85.7722 GPRESSURE: 45364500 155.755 -76.7632 -381.535 -138.221 -345.424 551.536 -387.215 716.658 -28.3142 PRESSAVG: 45364500 -58.2521 -41.9062 -64.7023 -41.9062 3.60959 45.1099 -64.7023 45.1099 15.2411 GPRESSAVG: 45364500 -60.5919 -44.2643 -62.4456 -41.3024 3.84976 43.2871 -64.8408 46.9292 16.8578 TIMING: 45364500 CPU: 37647.4, 0.00887376/step Wall: 37647.4, 0.00887376/step, 11.4262 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45364500 1934.8686 10309.8149 6832.9060 78.7996 -67737.2895 -493.3639 0.0000 0.0000 22150.5367 -26923.7276 313.0204 -49074.2643 -26741.5806 310.7226 -68.0770 -72.6612 312246.8981 -13.1338 -13.2948 WRITING COORDINATES TO DCD FILE AT STEP 45365000 WRITING COORDINATES TO RESTART FILE AT STEP 45365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45365000 655.55 280.084 -183.295 280.084 -7.00861 -18.9789 -183.295 -18.9789 104.223 GPRESSURE: 45365000 482.584 340.059 -223.67 357.312 246.613 -145.951 16.9365 40.4974 102.367 PRESSAVG: 45365000 25.5056 35.3105 -10.427 35.3105 15.5656 72.1936 -10.427 72.1936 -19.5601 GPRESSAVG: 45365000 23.9336 37.2472 -8.2495 34.2469 15.054 70.9664 -9.98732 73.3819 -20.7005 TIMING: 45365000 CPU: 37651.8, 0.00885125/step Wall: 37651.8, 0.00885125/step, 11.396 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45365000 1921.7076 10360.8430 6797.0192 82.3801 -67944.1606 -500.0809 0.0000 0.0000 22139.2518 -27143.0398 312.8609 -49282.2916 -26970.7179 311.2884 250.9215 277.1880 310936.6508 7.1703 6.0957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45365000 LDB: ============= START OF LOAD BALANCING ============== 37656.5 LDB: ============== END OF LOAD BALANCING =============== 37656.5 LDB: =============== DONE WITH MIGRATION ================ 37656.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37656.8 LDB: Largest compute 280 load 0.041225 is 13.7% of average load 0.301438 LDB: Average compute 0.011412 is 3.8% of average load 0.301438 LDB: TIME 37656.8 LOAD: AVG 0.301438 MAX 0.334451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37656.8 LOAD: AVG 0.301438 MAX 0.334451 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37656.8 LOAD: AVG 0.301438 MAX 0.319339 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37656.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37656.8 PRESSURE: 45365500 193.815 -88.8919 -629.774 -88.8919 84.9564 -125.501 -629.774 -125.501 -463.034 GPRESSURE: 45365500 192.549 69.5272 -572.923 -264.734 178.172 -97.9739 -500.794 -49.5332 -458.084 PRESSAVG: 45365500 25.422 21.5206 45.4997 21.5206 -12.7603 26.4322 45.4997 26.4322 16.2123 GPRESSAVG: 45365500 24.551 18.4302 46.9142 21.3271 -13.1008 28.0938 46.145 23.801 18.2866 TIMING: 45365500 CPU: 37656.3, 0.00893569/step Wall: 37656.3, 0.00893569/step, 11.5035 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45365500 1896.0976 10394.9913 6846.8828 100.3132 -67986.2493 -455.7934 0.0000 0.0000 22020.2955 -27183.4623 311.1799 -49203.7578 -27012.4402 310.7553 -61.4209 -29.1208 309600.9490 9.6247 9.9123 PRESSURE: 45366000 183.255 338.006 10.6587 338.006 -289.716 174.393 10.6587 174.393 250.986 GPRESSURE: 45366000 140.969 222.111 31.2525 179.936 -268.503 259.734 40.3101 221.3 307.107 PRESSAVG: 45366000 4.38157 -31.0741 1.38176 -31.0741 6.09951 27.9609 1.38176 27.9609 -19.712 GPRESSAVG: 45366000 2.97899 -32.0416 -0.233727 -29.294 3.96032 28.0587 2.61328 29.8164 -16.9476 TIMING: 45366000 CPU: 37660.8, 0.0088933/step Wall: 37660.8, 0.0088933/step, 11.4477 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45366000 1870.5208 10509.6552 6836.8547 86.9553 -67437.2527 -787.8927 0.0000 0.0000 22060.3743 -26860.7851 311.7463 -48921.1593 -26687.6349 312.3559 48.1751 59.8576 310927.5894 -3.0770 -3.3361 PRESSURE: 45366500 -432.974 -31.0198 -45.8856 -31.0198 -339.818 33.6632 -45.8856 33.6632 303.867 GPRESSURE: 45366500 -322.874 99.7347 -244.168 -65.1509 -224.085 -74.6285 -215.117 82.7025 161.49 PRESSAVG: 45366500 23.7819 12.1873 5.77386 12.1873 -10.6849 44.7337 5.77386 44.7337 15.9011 GPRESSAVG: 45366500 25.6505 13.4266 6.8387 10.5091 -8.71236 43.7924 4.23851 45.1909 14.778 TIMING: 45366500 CPU: 37665.2, 0.00882177/step Wall: 37665.2, 0.00882177/step, 11.3544 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45366500 1822.4281 10441.6253 6813.0828 78.2085 -67492.7575 -711.9392 0.0000 0.0000 22099.3516 -26950.0005 312.2971 -49049.3521 -26779.5963 312.3395 -156.3087 -128.4896 311969.3714 9.6660 10.5721 LDB: ============= START OF LOAD BALANCING ============== 37670.6 LDB: ============== END OF LOAD BALANCING =============== 37670.6 LDB: =============== DONE WITH MIGRATION ================ 37670.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37671 LDB: Largest compute 280 load 0.038765 is 12.9% of average load 0.301621 LDB: Average compute 0.011374 is 3.8% of average load 0.301621 LDB: TIME 37671 LOAD: AVG 0.301621 MAX 0.320985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37671 LOAD: AVG 0.301621 MAX 0.320985 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37671 LOAD: AVG 0.301621 MAX 0.319616 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37671 LDB: =============== DONE WITH MIGRATION ================ 37671 Info: useSync: 1 useProxySync: 0 PRESSURE: 45367000 289.798 -208.077 -230.548 -208.077 184.539 468.259 -230.548 468.259 892.982 GPRESSURE: 45367000 352.007 -22.3084 -288.672 -203.276 231.943 476.316 -266.308 241.931 841.401 PRESSAVG: 45367000 55.6442 -26.96 -32.9767 -26.96 -95.0376 44.114 -32.9767 44.114 -4.45889 GPRESSAVG: 45367000 55.8619 -26.0283 -31.784 -28.2608 -95.7478 42.7953 -34.9516 43.0821 -3.66567 TIMING: 45367000 CPU: 37669.6, 0.00884862/step Wall: 37669.6, 0.00884862/step, 11.3877 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45367000 1914.4397 10461.5440 6864.5762 83.3967 -67594.9920 -639.8202 0.0000 0.0000 22133.1716 -26777.6840 312.7750 -48910.8556 -26606.7902 312.3072 455.7732 475.1169 310398.4558 -14.6174 -14.5172 PRESSURE: 45367500 779.284 16.3772 99.0921 16.3772 107.893 -79.9571 99.0921 -79.9571 -34.184 GPRESSURE: 45367500 870.005 -27.5481 151.759 -16.3699 132.921 -73.1726 67.7165 151.488 -73.31 PRESSAVG: 45367500 73.8395 -19.9365 25.0836 -19.9365 -123.436 31.8135 25.0836 31.8135 -3.04054 GPRESSAVG: 45367500 73.7017 -17.5463 27.451 -18.8226 -120.885 30.505 24.8411 32.9697 -4.25535 TIMING: 45367500 CPU: 37674, 0.00886321/step Wall: 37674, 0.00886321/step, 11.4052 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45367500 1828.1029 10332.1673 6837.3098 74.1587 -67593.1220 -695.1308 0.0000 0.0000 22013.1446 -27203.3696 311.0789 -49216.5142 -27026.9175 312.2893 284.3309 309.8723 312185.7372 -17.5456 -17.1463 PRESSURE: 45368000 -371.133 -59.0278 -205.713 -59.0278 521.945 174.265 -205.713 174.265 -609.453 GPRESSURE: 45368000 -159.695 -267.802 -271.642 48.0551 501.86 298.572 -126.821 78.5132 -702.118 PRESSAVG: 45368000 -38.0755 -29.5433 -38.4611 -29.5433 -24.133 42.6807 -38.4611 42.6807 -17.4909 GPRESSAVG: 45368000 -36.8031 -31.2917 -39.3203 -29.4846 -25.6007 47.4842 -39.0643 40.3466 -15.4089 TIMING: 45368000 CPU: 37678.5, 0.00886136/step Wall: 37678.5, 0.00886136/step, 11.4016 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45368000 1844.6901 10401.7528 6803.4897 91.4139 -67754.4815 -464.4230 0.0000 0.0000 21825.0617 -27252.4962 308.4210 -49077.5579 -27084.1190 309.5727 -152.8801 -119.9844 312368.3444 -26.5664 -25.9376 PRESSURE: 45368500 367.633 301.477 -306.339 301.477 224.501 33.826 -306.339 33.826 -243.475 GPRESSURE: 45368500 368.345 223.906 -213.693 179.053 296.817 17.6725 -311.089 22.5204 -199.384 PRESSAVG: 45368500 -33.3072 -10.019 -32.7177 -10.019 40.4903 -27.3426 -32.7177 -27.3426 -33.8887 GPRESSAVG: 45368500 -33.5209 -9.28486 -31.4973 -11.4897 41.1831 -28.3554 -31.9547 -28.2443 -34.2404 TIMING: 45368500 CPU: 37682.9, 0.00886047/step Wall: 37682.9, 0.00886047/step, 11.3992 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45368500 1864.9713 10322.8715 6775.9833 72.1980 -67818.5500 -552.3870 0.0000 0.0000 22090.5117 -27244.4012 312.1722 -49334.9128 -27065.9843 310.2890 116.2199 155.2594 312032.4731 -8.9019 -8.8594 LDB: ============= START OF LOAD BALANCING ============== 37684.8 LDB: ============== END OF LOAD BALANCING =============== 37684.8 LDB: =============== DONE WITH MIGRATION ================ 37684.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37685.2 LDB: Largest compute 280 load 0.041371 is 13.8% of average load 0.300328 LDB: Average compute 0.011329 is 3.8% of average load 0.300328 LDB: TIME 37685.2 LOAD: AVG 0.300328 MAX 0.329759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37685.2 LOAD: AVG 0.300328 MAX 0.329759 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37685.2 LOAD: AVG 0.300328 MAX 0.318171 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37685.2 LDB: =============== DONE WITH MIGRATION ================ 37685.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45369000 -214.024 -104.36 -286.298 -104.36 -148.21 -483.419 -286.298 -483.419 118.445 GPRESSURE: 45369000 -225.566 -140.247 -255.577 -92.325 72.7213 -460.669 -275.476 -549.8 -50.4151 PRESSAVG: 45369000 -19.916 36.151 -17.6703 36.151 7.99364 -46.3282 -17.6703 -46.3282 30.3933 GPRESSAVG: 45369000 -20.7806 33.7311 -16.3277 38.0644 9.29574 -46.4204 -17.5524 -45.7857 29.7053 TIMING: 45369000 CPU: 37687.3, 0.00892916/step Wall: 37687.3, 0.00892916/step, 11.4864 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45369000 1817.0649 10335.8128 6833.1829 86.1908 -67513.8442 -713.6063 0.0000 0.0000 21891.6283 -27263.5708 309.3617 -49155.1991 -27096.8749 309.1805 -81.2629 -67.7533 312137.9363 6.1570 6.0735 PRESSURE: 45369500 -382.162 -161.939 -0.848178 -161.939 126.099 -36.3724 -0.848178 -36.3724 274.97 GPRESSURE: 45369500 -300.11 -137.544 -87.1507 -211.794 168.568 -102.934 -26.3152 184.515 225.926 PRESSAVG: 45369500 -28.4329 40.3055 -71.0085 40.3055 51.786 -16.5697 -71.0085 -16.5697 -32.7831 GPRESSAVG: 45369500 -27.0652 42.2379 -72.7869 39.938 51.4385 -16.4429 -71.2685 -14.4358 -32.4422 TIMING: 45369500 CPU: 37691.8, 0.00898503/step Wall: 37691.8, 0.00898503/step, 11.557 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45369500 1858.2129 10294.6550 6867.4795 79.6728 -67870.1835 -600.7956 0.0000 0.0000 21890.8351 -27480.1238 309.3504 -49370.9589 -27307.1428 310.2841 6.3025 31.4614 310616.9040 -3.1433 -2.6896 WRITING COORDINATES TO DCD FILE AT STEP 45370000 WRITING COORDINATES TO RESTART FILE AT STEP 45370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45370000 -136.251 118.811 -285.721 118.811 -67.6995 140.229 -285.721 140.229 581.024 GPRESSURE: 45370000 -293.264 215.517 -250.939 25.8959 79.4574 81.2378 -303.767 -74.1117 644.852 PRESSAVG: 45370000 -26.0791 8.72195 -65.4308 8.72195 25.7873 -83.5584 -65.4308 -83.5584 -14.6952 GPRESSAVG: 45370000 -25.2857 7.82486 -63.7158 10.0489 24.9372 -85.7776 -65.5346 -84.4439 -15.1527 TIMING: 45370000 CPU: 37696.3, 0.00890302/step Wall: 37696.3, 0.00890302/step, 11.4503 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45370000 1824.4097 10303.8242 6914.3792 91.2980 -67795.4822 -608.2497 0.0000 0.0000 21863.3017 -27406.5191 308.9614 -49269.8208 -27230.9787 310.0042 125.6911 143.6815 310700.1081 -4.9957 -5.1671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45370000 LDB: ============= START OF LOAD BALANCING ============== 37699.1 LDB: ============== END OF LOAD BALANCING =============== 37699.1 LDB: =============== DONE WITH MIGRATION ================ 37699.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37699.5 LDB: Largest compute 280 load 0.040301 is 13.4% of average load 0.301566 LDB: Average compute 0.011408 is 3.8% of average load 0.301566 LDB: TIME 37699.5 LOAD: AVG 0.301566 MAX 0.323433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37699.5 LOAD: AVG 0.301566 MAX 0.323433 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37699.5 LOAD: AVG 0.301566 MAX 0.319211 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37699.5 LDB: =============== DONE WITH MIGRATION ================ 37699.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45370500 570.826 -119.252 -189.394 -119.252 157.997 -300.504 -189.394 -300.504 1033.37 GPRESSURE: 45370500 589.691 -113.972 -165.541 -285.739 250.376 -249.455 -358.107 -140.493 967.159 PRESSAVG: 45370500 0.848215 51.4677 -47.8209 51.4677 45.2721 -44.002 -47.8209 -44.002 4.20497 GPRESSAVG: 45370500 0.452706 51.2795 -47.6354 49.5124 45.2079 -43.1784 -47.0452 -43.4452 2.43435 TIMING: 45370500 CPU: 37700.7, 0.00891416/step Wall: 37700.7, 0.00891416/step, 11.4634 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45370500 1863.8761 10425.4594 6816.1007 76.0173 -68089.7783 -379.0506 0.0000 0.0000 21938.5997 -27348.7755 310.0254 -49287.3753 -27180.5347 310.0573 587.3974 602.4088 308829.7742 16.7751 16.0317 PRESSURE: 45371000 205.484 -87.0598 160.28 -87.0598 220.137 48.4164 160.28 48.4164 376.771 GPRESSURE: 45371000 64.8434 -45.5635 171.847 -61.3603 292.969 -9.35872 1.02588 32.859 490.583 PRESSAVG: 45371000 -19.9836 64.9765 -73.7737 64.9765 11.065 -61.927 -73.7737 -61.927 -10.1736 GPRESSAVG: 45371000 -21.6363 66.2732 -74.5613 66.2517 12.1154 -62.804 -73.2679 -63.9051 -10.6122 TIMING: 45371000 CPU: 37705.2, 0.00893404/step Wall: 37705.2, 0.00893404/step, 11.4877 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45371000 1877.1060 10306.2115 6892.8307 71.9811 -67833.9454 -610.9942 0.0000 0.0000 21860.6675 -27436.1428 308.9241 -49296.8103 -27262.1542 310.3442 267.4639 282.7986 309558.2426 -6.3641 -6.7110 PRESSURE: 45371500 -765.845 270.126 -357.09 270.126 347.714 247.315 -357.09 247.315 355.038 GPRESSURE: 45371500 -696.48 188.472 -332.052 266.839 131.662 53.3863 -133.636 37.2438 460.907 PRESSAVG: 45371500 5.99104 99.1739 -50.0408 99.1739 -1.39215 -41.568 -50.0408 -41.568 0.655929 GPRESSAVG: 45371500 5.30248 99.5844 -47.6597 100.819 -1.97069 -41.9271 -50.3474 -40.3461 2.53431 TIMING: 45371500 CPU: 37709.6, 0.00883296/step Wall: 37709.6, 0.00883296/step, 11.3565 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45371500 1866.2306 10503.9172 6840.5954 88.5965 -67665.5690 -651.9625 0.0000 0.0000 21948.1553 -27070.0365 310.1605 -49018.1918 -26894.6396 310.8837 -21.0310 -34.6369 311118.2519 1.7516 1.9554 LDB: ============= START OF LOAD BALANCING ============== 37713.4 LDB: ============== END OF LOAD BALANCING =============== 37713.4 LDB: =============== DONE WITH MIGRATION ================ 37713.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37713.7 LDB: Largest compute 2535 load 0.037848 is 12.5% of average load 0.301729 LDB: Average compute 0.011396 is 3.8% of average load 0.301729 LDB: TIME 37713.7 LOAD: AVG 0.301729 MAX 0.328293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37713.7 LOAD: AVG 0.301729 MAX 0.328293 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37713.7 LOAD: AVG 0.301729 MAX 0.319772 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37713.7 LDB: =============== DONE WITH MIGRATION ================ 37713.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45372000 738.623 -194.896 32.0038 -194.896 156.264 2.78949 32.0038 2.78949 147.747 GPRESSURE: 45372000 653.395 -321.077 -4.15116 -178.942 373.767 -218.095 3.87151 77.8865 135.13 PRESSAVG: 45372000 -11.9748 78.0345 0.906797 78.0345 61.6137 25.8442 0.906797 25.8442 25.7322 GPRESSAVG: 45372000 -13.3498 76.8454 -0.690567 77.0922 62.5555 24.7488 -0.28502 29.2016 23.6541 TIMING: 45372000 CPU: 37714.1, 0.008948/step Wall: 37714.1, 0.008948/step, 11.5031 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45372000 1832.2208 10277.4247 6822.7924 81.7072 -67737.4228 -448.1988 0.0000 0.0000 21958.4962 -27212.9802 310.3066 -49171.4765 -27041.3487 310.9822 347.5446 387.4308 310807.5683 25.1237 24.2866 PRESSURE: 45372500 -397.236 -631.137 -73.1927 -631.137 243.564 475.846 -73.1927 475.846 -334.767 GPRESSURE: 45372500 -416.348 -508.434 -53.7046 -513.314 165.974 280.341 -31.7332 222.054 -178.819 PRESSAVG: 45372500 -111.159 -21.639 -20.1196 -21.639 62.0299 -45.4954 -20.1196 -45.4954 -30.5832 GPRESSAVG: 45372500 -109.939 -20.7394 -20.3625 -21.1041 60.3609 -45.1305 -21.0416 -45.457 -30.817 TIMING: 45372500 CPU: 37718.6, 0.00890756/step Wall: 37718.6, 0.00890756/step, 11.4499 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45372500 1872.1463 10374.9651 6809.0811 80.6423 -67954.9609 -463.7593 0.0000 0.0000 22109.5109 -27172.3745 312.4407 -49281.8854 -27008.2478 310.3572 -162.8129 -143.0642 310671.7612 -26.5708 -26.7982 PRESSURE: 45373000 325.833 -353.283 -12.7368 -353.283 175.163 111.462 -12.7368 111.462 403.623 GPRESSURE: 45373000 243.772 -307.902 -48.5064 -270.747 297.298 20.7208 28.7112 159.49 410.113 PRESSAVG: 45373000 -72.6329 -18.5284 -82.8716 -18.5284 25.0511 35.1567 -82.8716 35.1567 -8.13269 GPRESSAVG: 45373000 -71.5949 -16.9798 -82.6331 -16.6027 24.2269 33.942 -81.6153 33.7265 -5.26077 TIMING: 45373000 CPU: 37723, 0.0089318/step Wall: 37723, 0.0089318/step, 11.4798 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45373000 1886.2275 10382.5360 6791.4771 75.9408 -67884.1681 -530.2527 0.0000 0.0000 21978.7819 -27299.4576 310.5933 -49278.2395 -27118.3977 310.4724 301.5397 317.0607 311324.6121 -18.5715 -17.5429 LDB: ============= START OF LOAD BALANCING ============== 37727.6 LDB: ============== END OF LOAD BALANCING =============== 37727.6 LDB: =============== DONE WITH MIGRATION ================ 37727.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37728 LDB: Largest compute 280 load 0.039536 is 13.2% of average load 0.300601 LDB: Average compute 0.011361 is 3.8% of average load 0.300601 LDB: TIME 37728 LOAD: AVG 0.300601 MAX 0.326209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37728 LOAD: AVG 0.300601 MAX 0.326209 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37728 LOAD: AVG 0.300601 MAX 0.318115 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37728 LDB: =============== DONE WITH MIGRATION ================ 37728 Info: useSync: 1 useProxySync: 0 PRESSURE: 45373500 -171.809 20.3195 -126.222 20.3195 414.814 -77.9563 -126.222 -77.9563 406.011 GPRESSURE: 45373500 -71.9723 -113.614 64.403 -67.8419 457.476 -209.594 205.566 147.463 326.905 PRESSAVG: 45373500 -56.9256 -9.07735 -32.381 -9.07735 44.9148 51.3352 -32.381 51.3352 26.551 GPRESSAVG: 45373500 -55.3515 -10.3172 -29.6638 -8.7494 44.9155 51.4913 -32.2104 50.9618 26.2475 TIMING: 45373500 CPU: 37727.5, 0.00892366/step Wall: 37727.5, 0.00892366/step, 11.4681 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45373500 1901.6279 10260.4333 6789.1695 79.8664 -67853.4999 -461.2045 0.0000 0.0000 21837.4325 -27446.1748 308.5958 -49283.6073 -27278.2843 309.4379 216.3390 237.4696 310327.2775 4.8467 5.2705 PRESSURE: 45374000 265.474 -272.366 80.6376 -272.366 322.602 324.375 80.6376 324.375 481.601 GPRESSURE: 45374000 156.739 -239.274 99.8301 -136.846 466.818 279.402 -92.2464 336.313 607.354 PRESSAVG: 45374000 9.23053 6.90799 -4.07889 6.90799 23.5643 24.2427 -4.07889 24.2427 -0.27048 GPRESSAVG: 45374000 10.3913 5.10405 -5.2034 5.15887 23.9718 25.2612 -3.65342 22.2594 0.564739 TIMING: 45374000 CPU: 37731.9, 0.00891287/step Wall: 37731.9, 0.00891287/step, 11.453 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45374000 1911.1427 10380.8850 6819.0051 80.5031 -67635.5633 -658.2666 0.0000 0.0000 22063.5139 -27038.7801 311.7907 -49102.2939 -26866.9600 310.9524 356.5590 410.3036 309565.4400 10.8414 11.6426 PRESSURE: 45374500 -567.731 -65.7703 -279.619 -65.7703 61.8373 -182.127 -279.619 -182.127 -60.9844 GPRESSURE: 45374500 -334.755 -155.205 -4.98682 90.3081 88.9784 -167.777 -573.047 48.2787 -256.825 PRESSAVG: 45374500 -8.60235 46.2605 11.6263 46.2605 7.86686 35.2862 11.6263 35.2862 4.94668 GPRESSAVG: 45374500 -9.84393 48.0242 11.6009 45.7183 7.26783 36.6726 13.7398 35.1359 4.81763 TIMING: 45374500 CPU: 37736.4, 0.00894824/step Wall: 37736.4, 0.00894824/step, 11.4972 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45374500 1873.5694 10359.9646 6813.8667 92.5605 -67562.5236 -737.4724 0.0000 0.0000 22009.9246 -27150.1102 311.0334 -49160.0348 -26971.7274 311.5114 -188.9593 -167.5336 310209.1210 1.4037 0.7472 LDB: ============= START OF LOAD BALANCING ============== 37741.9 LDB: ============== END OF LOAD BALANCING =============== 37741.9 LDB: =============== DONE WITH MIGRATION ================ 37741.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37742.3 LDB: Largest compute 2540 load 0.039446 is 13.2% of average load 0.299952 LDB: Average compute 0.011359 is 3.8% of average load 0.299952 LDB: TIME 37742.3 LOAD: AVG 0.299952 MAX 0.331954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37742.3 LOAD: AVG 0.299952 MAX 0.331954 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37742.3 LOAD: AVG 0.299952 MAX 0.316854 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37742.3 LDB: =============== DONE WITH MIGRATION ================ 37742.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45375000 WRITING COORDINATES TO RESTART FILE AT STEP 45375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45375000 -48.5248 299.435 -65.7396 299.435 316.225 374.045 -65.7396 374.045 734.222 GPRESSURE: 45375000 150.745 120.137 -50.1052 350.298 292.334 495.924 -98.562 174.928 678.456 PRESSAVG: 45375000 -50.5063 14.152 -56.5416 14.152 63.9663 67.56 -56.5416 67.56 -19.0512 GPRESSAVG: 45375000 -49.482 14.9239 -55.4071 13.5358 63.5628 69.8231 -58.339 67.0937 -20.0515 TIMING: 45375000 CPU: 37740.9, 0.00897281/step Wall: 37740.9, 0.00897281/step, 11.5276 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45375000 1882.3399 10346.2852 6858.7177 80.0049 -67478.1508 -601.4150 0.0000 0.0000 21847.0933 -27065.1246 308.7323 -48912.2180 -26891.2747 311.5594 333.9743 373.8449 310635.2750 -1.8637 -1.9902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45375000 PRESSURE: 45375500 184.984 -123.723 -245.714 -123.723 468.211 200.664 -245.714 200.664 267.081 GPRESSURE: 45375500 183.526 -75.6636 1.02903 -45.0826 396.184 187.195 -157.16 -4.02915 368.217 PRESSAVG: 45375500 -31.818 -10.3385 -51.9304 -10.3385 7.25327 40.9077 -51.9304 40.9077 1.09366 GPRESSAVG: 45375500 -30.6546 -10.53 -53.4244 -10.9907 7.50343 39.9358 -50.4568 41.3671 1.36906 TIMING: 45375500 CPU: 37745.4, 0.00894356/step Wall: 37745.4, 0.00894356/step, 11.4887 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45375500 1879.4534 10456.0260 6776.1046 81.3192 -67766.8088 -602.2013 0.0000 0.0000 21973.3286 -27202.7782 310.5162 -49176.1069 -27039.0475 311.6307 306.7589 315.9755 311679.9769 -7.8237 -7.2607 PRESSURE: 45376000 -130.264 -167.783 266.181 -167.783 372.323 -130.136 266.181 -130.136 120.116 GPRESSURE: 45376000 -87.6321 -266.43 285.804 -17.0389 413.542 -158.492 258.513 -307.009 141.536 PRESSAVG: 45376000 9.58002 -57.6132 -28.6707 -57.6132 -6.45468 -42.105 -28.6707 -42.105 -0.460543 GPRESSAVG: 45376000 6.60646 -58.0368 -29.6818 -56.8584 -7.30697 -42.6653 -28.5456 -40.0488 0.257732 TIMING: 45376000 CPU: 37749.8, 0.00891604/step Wall: 37749.8, 0.00891604/step, 11.4522 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45376000 1842.3816 10391.4387 6795.6231 81.3010 -68016.5640 -440.9239 0.0000 0.0000 21844.0796 -27502.6639 308.6897 -49346.7436 -27334.6652 310.7995 120.7251 155.8152 311054.7454 0.8883 -0.1476 PRESSURE: 45376500 128.34 11.7504 4.40382 11.7504 -481.537 -14.0879 4.40382 -14.0879 -293.774 GPRESSURE: 45376500 2.12756 -143.995 197.804 -34.2598 -310.011 15.9892 -126.004 57.9895 -194.854 PRESSAVG: 45376500 71.4731 -47.2997 -13.2766 -47.2997 -107.135 25.0366 -13.2766 25.0366 11.5602 GPRESSAVG: 45376500 71.3261 -48.3583 -12.4205 -46.6083 -105.399 22.1645 -12.3851 26.7223 12.612 TIMING: 45376500 CPU: 37754.3, 0.00891359/step Wall: 37754.3, 0.00891359/step, 11.4478 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45376500 1845.8791 10254.3027 6875.0253 83.3407 -67624.8157 -775.8441 0.0000 0.0000 21914.2881 -27427.8241 309.6819 -49342.1121 -27253.0609 309.1733 -215.6568 -167.5792 312376.4950 -8.0338 -7.1537 LDB: ============= START OF LOAD BALANCING ============== 37756.2 LDB: ============== END OF LOAD BALANCING =============== 37756.2 LDB: =============== DONE WITH MIGRATION ================ 37756.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37756.6 LDB: Largest compute 280 load 0.037880 is 12.6% of average load 0.300931 LDB: Average compute 0.011365 is 3.8% of average load 0.300931 LDB: TIME 37756.6 LOAD: AVG 0.300931 MAX 0.325073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37756.6 LOAD: AVG 0.300931 MAX 0.325073 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37756.6 LOAD: AVG 0.300931 MAX 0.317352 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37756.6 LDB: =============== DONE WITH MIGRATION ================ 37756.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45377000 409.288 128.51 226.31 128.51 174.68 130.566 226.31 130.566 -130.029 GPRESSURE: 45377000 392.399 35.8395 282.847 -17.7284 184.531 85.624 364.483 8.43383 -104.696 PRESSAVG: 45377000 17.3186 -80.6247 6.1667 -80.6247 -31.5556 31.9275 6.1667 31.9275 -17.0275 GPRESSAVG: 45377000 16.6222 -80.8805 7.50556 -82.3058 -30.6134 33.9021 6.54794 31.4386 -16.2057 TIMING: 45377000 CPU: 37758.8, 0.0089742/step Wall: 37758.8, 0.0089742/step, 11.5244 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45377000 1861.3211 10312.0511 6883.0374 101.3929 -68044.8436 -587.2332 0.0000 0.0000 22073.8465 -27400.4278 311.9367 -49474.2743 -27228.7862 309.1909 151.3129 157.4114 309938.9751 -10.4215 -10.0656 PRESSURE: 45377500 51.3691 -10.8963 64.6092 -10.8963 -91.6583 32.455 64.6092 32.455 261.703 GPRESSURE: 45377500 145.597 -52.2772 -151.736 -35.2146 -60.8315 4.5865 159.83 102.371 217.015 PRESSAVG: 45377500 -47.6999 -40.9303 -23.5667 -40.9303 -8.95665 41.7416 -23.5667 41.7416 12.4798 GPRESSAVG: 45377500 -47.3599 -42.5789 -22.546 -40.3877 -8.45879 41.0401 -24.5094 42.6875 13.9995 TIMING: 45377500 CPU: 37763.2, 0.00891779/step Wall: 37763.2, 0.00891779/step, 11.4507 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45377500 1873.7658 10349.4943 6808.3545 85.8191 -67844.1675 -624.1456 0.0000 0.0000 21858.4035 -27492.4758 308.8921 -49350.8793 -27327.3960 309.9902 73.8046 100.5934 309219.9634 -14.7256 -13.9398 PRESSURE: 45378000 -228.037 -96.0359 99.2568 -96.0359 350.533 293.765 99.2568 293.765 546.696 GPRESSURE: 45378000 -175.33 160.669 5.72956 -100.159 282.99 373.565 62.609 128.523 625.286 PRESSAVG: 45378000 -7.49315 -46.3879 58.5163 -46.3879 27.2251 -24.9658 58.5163 -24.9658 7.22468 GPRESSAVG: 45378000 -8.10168 -45.3751 57.4856 -47.7997 25.73 -23.7542 58.2912 -26.2381 7.28809 TIMING: 45378000 CPU: 37767.7, 0.00894392/step Wall: 37767.7, 0.00894392/step, 11.483 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45378000 1858.3138 10283.1444 6806.2920 80.4257 -67792.3545 -639.2438 0.0000 0.0000 21928.6515 -27474.7710 309.8848 -49403.4225 -27300.2806 309.2631 223.0644 244.3152 310393.5393 8.9855 8.3055 LDB: ============= START OF LOAD BALANCING ============== 37770.5 LDB: ============== END OF LOAD BALANCING =============== 37770.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37770.6 LDB: ============= START OF LOAD BALANCING ============== 37770.9 LDB: Largest compute 280 load 0.042013 is 13.9% of average load 0.301944 LDB: Average compute 0.011419 is 3.8% of average load 0.301944 LDB: TIME 37770.9 LOAD: AVG 0.301944 MAX 0.328492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37770.9 LOAD: AVG 0.301944 MAX 0.328492 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37770.9 LOAD: AVG 0.301944 MAX 0.319108 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37770.9 LDB: =============== DONE WITH MIGRATION ================ 37770.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45378500 42.9073 -227.985 -106.296 -227.985 -110.784 -38.5798 -106.296 -38.5798 98.9531 GPRESSURE: 45378500 139.526 -171.021 -196.866 -164.893 -27.8873 -111.651 -184.687 35.9085 -21.151 PRESSAVG: 45378500 34.0516 -32.049 37.6244 -32.049 -9.3153 87.8128 37.6244 87.8128 15.1403 GPRESSAVG: 45378500 34.0447 -33.1548 35.6936 -33.3527 -7.03005 86.9037 35.8063 87.9277 13.23 TIMING: 45378500 CPU: 37772.2, 0.00893605/step Wall: 37772.2, 0.00893605/step, 11.4717 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45378500 1872.4785 10360.3604 6856.8968 80.5048 -67602.7671 -722.4496 0.0000 0.0000 21884.6807 -27270.2956 309.2635 -49154.9763 -27110.0024 310.1271 10.3589 30.1625 310360.3127 13.2922 13.4149 PRESSURE: 45379000 -405.231 -47.0488 75.4054 -47.0488 73.3686 230.508 75.4054 230.508 -318.353 GPRESSURE: 45379000 -389.702 261.649 103.743 69.0925 166.469 261.116 27.7553 339.406 -339.512 PRESSAVG: 45379000 -48.549 -13.9403 40.7702 -13.9403 -8.18737 11.3981 40.7702 11.3981 -8.88772 GPRESSAVG: 45379000 -46.2392 -12.3536 39.0928 -13.0797 -8.9244 10.3783 41.1418 12.5346 -9.0604 TIMING: 45379000 CPU: 37776.6, 0.00889155/step Wall: 37776.6, 0.00889155/step, 11.4133 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45379000 1867.3409 10300.5692 6904.4993 79.5741 -67823.8941 -532.7518 0.0000 0.0000 22291.6813 -26912.9810 315.0150 -49204.6623 -26724.0268 312.0714 -216.7384 -187.5819 312011.5330 -21.8747 -21.4080 PRESSURE: 45379500 -244.798 430.355 -329.028 430.355 -34.4965 418.85 -329.028 418.85 431.522 GPRESSURE: 45379500 -135.915 174.642 -276.121 636.029 -36.07 505.111 -167.325 383.542 359.148 PRESSAVG: 45379500 22.997 26.933 22.6825 26.933 -10.2687 -12.6994 22.6825 -12.6994 3.59489 GPRESSAVG: 45379500 21.7032 23.3376 20.114 29.2825 -9.27839 -13.8137 21.6275 -12.7541 5.02328 TIMING: 45379500 CPU: 37781.2, 0.00906123/step Wall: 37781.2, 0.00906123/step, 11.6298 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45379500 1900.0256 10454.1844 6840.0201 76.3948 -67859.3647 -604.8158 0.0000 0.0000 21962.5373 -27231.0183 310.3637 -49193.5556 -27055.2833 311.4581 50.7428 62.3877 311286.6894 5.4411 5.8160 LDB: ============= START OF LOAD BALANCING ============== 37784.9 LDB: ============== END OF LOAD BALANCING =============== 37784.9 LDB: =============== DONE WITH MIGRATION ================ 37784.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37785.3 LDB: Largest compute 280 load 0.037006 is 12.3% of average load 0.299724 LDB: Average compute 0.011332 is 3.8% of average load 0.299724 LDB: TIME 37785.3 LOAD: AVG 0.299724 MAX 0.322503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37785.3 LOAD: AVG 0.299724 MAX 0.322503 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37785.3 LOAD: AVG 0.299724 MAX 0.317297 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37785.3 LDB: =============== DONE WITH MIGRATION ================ 37785.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45380000 WRITING COORDINATES TO RESTART FILE AT STEP 45380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45380000 -173.816 266.482 -201.609 266.482 123.975 62.5805 -201.609 62.5805 -118.219 GPRESSURE: 45380000 -165.218 287.887 -225.082 81.9401 149.986 17.4556 -372.988 37.4614 -63.6454 PRESSAVG: 45380000 -8.21709 -7.50566 35.2648 -7.50566 0.88906 -5.54671 35.2648 -5.54671 -1.13505 GPRESSAVG: 45380000 -7.02219 -7.09932 35.8395 -9.45241 0.39009 -5.7431 35.8358 -7.664 -0.367672 TIMING: 45380000 CPU: 37785.7, 0.00909426/step Wall: 37785.7, 0.00909426/step, 11.671 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45380000 1912.8135 10297.5716 6892.1386 75.6229 -67645.7438 -739.0745 0.0000 0.0000 21892.4043 -27314.2674 309.3726 -49206.6717 -27145.6344 310.7937 -56.0204 -26.2927 311748.7205 -2.8210 -2.3333 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45380000 PRESSURE: 45380500 -297.476 62.0109 339.352 62.0109 -345.553 -74.0759 339.352 -74.0759 -466.452 GPRESSURE: 45380500 -272.796 187.659 459.615 126.226 -363.175 -23.8644 213.726 -24.1082 -448.633 PRESSAVG: 45380500 19.2591 -21.2221 -27.9612 -21.2221 -15.5959 30.9141 -27.9612 30.9141 27.9809 GPRESSAVG: 45380500 19.2424 -21.3637 -27.8216 -21.9047 -15.2753 30.1886 -27.6039 31.4079 27.9046 TIMING: 45380500 CPU: 37790.2, 0.00903825/step Wall: 37790.2, 0.00903825/step, 11.5978 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45380500 1922.0090 10390.4527 6806.4655 83.6498 -67831.0219 -637.0037 0.0000 0.0000 21762.2771 -27503.1715 307.5337 -49265.4486 -27341.1008 309.4389 -369.8271 -361.5347 310511.7738 10.5480 10.6239 PRESSURE: 45381000 141.728 -17.7148 -156.518 -17.7148 431.543 194.503 -156.518 194.503 -396.322 GPRESSURE: 45381000 262.858 -115.376 -37.7323 -81.585 264.502 277.189 9.45491 -31.3686 -304.385 PRESSAVG: 45381000 0.836809 11.1751 -63.6077 11.1751 -20.5032 17.3604 -63.6077 17.3604 12.4942 GPRESSAVG: 45381000 0.274867 11.0495 -62.9766 10.5622 -20.7955 17.786 -61.2905 15.4077 12.3592 TIMING: 45381000 CPU: 37794.7, 0.00900522/step Wall: 37794.7, 0.00900522/step, 11.5542 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45381000 1872.4428 10257.8682 6890.2037 91.2714 -67974.0433 -566.4667 0.0000 0.0000 21937.0290 -27491.6949 310.0032 -49428.7239 -27314.1473 308.3945 58.9829 74.3250 309865.1585 -2.3907 -2.7205 LDB: ============= START OF LOAD BALANCING ============== 37799.4 LDB: ============== END OF LOAD BALANCING =============== 37799.4 LDB: =============== DONE WITH MIGRATION ================ 37799.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37799.7 LDB: Largest compute 280 load 0.041216 is 13.7% of average load 0.301128 LDB: Average compute 0.011356 is 3.8% of average load 0.301128 LDB: TIME 37799.7 LOAD: AVG 0.301128 MAX 0.333208 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37799.7 LOAD: AVG 0.301128 MAX 0.333208 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37799.7 LOAD: AVG 0.301128 MAX 0.319123 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37799.7 LDB: =============== DONE WITH MIGRATION ================ 37799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45381500 -220.672 475.489 -423.388 475.489 -339.656 -379.379 -423.388 -379.379 -273.594 GPRESSURE: 45381500 -214.81 329.885 -239.049 434.96 -353.489 -299.764 -382.586 -514.441 -192.045 PRESSAVG: 45381500 32.3987 -17.8536 -25.2453 -17.8536 -0.289485 -37.8003 -25.2453 -37.8003 16.4334 GPRESSAVG: 45381500 32.2585 -17.8483 -24.6774 -17.1677 -0.544254 -36.6095 -26.5398 -38.3987 16.8717 TIMING: 45381500 CPU: 37799.2, 0.00904245/step Wall: 37799.2, 0.00904245/step, 11.6007 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45381500 1915.0937 10299.6364 6855.9679 79.7786 -68053.6609 -560.3909 0.0000 0.0000 22080.6923 -27382.8830 312.0334 -49463.5753 -27208.6602 310.0650 -277.9739 -253.4477 310892.6501 16.1809 16.1953 PRESSURE: 45382000 -514.969 -45.1614 -345.101 -45.1614 -221.048 -210.744 -345.101 -210.744 -184.921 GPRESSURE: 45382000 -412.062 151.865 -307.697 32.449 -222.714 -391.797 -129.602 -289.075 -112.856 PRESSAVG: 45382000 -18.0196 6.44305 -92.1654 6.44305 32.072 -31.1173 -92.1654 -31.1173 -4.02448 GPRESSAVG: 45382000 -15.9992 6.88143 -93.4639 5.43773 31.6778 -31.0074 -91.3285 -30.7317 -4.18541 TIMING: 45382000 CPU: 37803.7, 0.00894074/step Wall: 37803.7, 0.00894074/step, 11.469 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45382000 1839.6631 10436.2793 6819.1114 87.5359 -67830.1839 -581.3884 0.0000 0.0000 21940.0089 -27288.9738 310.0453 -49228.9827 -27111.0248 310.3206 -306.9792 -249.2107 312949.4535 3.3426 3.8311 PRESSURE: 45382500 -590.561 122.615 -293.688 122.615 -120.955 -195.714 -293.688 -195.714 735.678 GPRESSURE: 45382500 -419.751 -54.605 -284.935 90.2521 2.41504 -158.684 -222.424 -161.076 491.382 PRESSAVG: 45382500 -86.4277 -4.32359 21.9772 -4.32359 10.5408 11.9571 21.9772 11.9571 -5.36283 GPRESSAVG: 45382500 -84.2661 -6.7216 22.2353 -4.17303 9.64704 12.6526 22.7107 13.7372 -5.14517 TIMING: 45382500 CPU: 37808.2, 0.0089226/step Wall: 37808.2, 0.0089226/step, 11.4445 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45382500 1946.7455 10277.9864 6882.2271 84.9655 -67964.1878 -499.6680 0.0000 0.0000 21836.5841 -27435.3472 308.5838 -49271.9313 -27269.4440 310.3199 8.0540 24.6820 310577.2226 -27.0833 -26.5881 LDB: ============= START OF LOAD BALANCING ============== 37813.7 LDB: ============== END OF LOAD BALANCING =============== 37813.7 LDB: =============== DONE WITH MIGRATION ================ 37813.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37814.1 LDB: Largest compute 2540 load 0.036627 is 12.1% of average load 0.301858 LDB: Average compute 0.011351 is 3.8% of average load 0.301858 LDB: TIME 37814.1 LOAD: AVG 0.301858 MAX 0.334246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37814.1 LOAD: AVG 0.301858 MAX 0.334246 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37814.1 LOAD: AVG 0.301858 MAX 0.319434 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37814.1 LDB: =============== DONE WITH MIGRATION ================ 37814.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45383000 118.446 423.993 40.9613 423.993 247.173 -214.388 40.9613 -214.388 19.6319 GPRESSURE: 45383000 83.1802 298.932 -19.6039 326.999 307.502 -315.954 233.436 -187.742 10.7956 PRESSAVG: 45383000 30.3514 48.9115 -24.939 48.9115 -19.5846 -34.7336 -24.939 -34.7336 -1.18801 GPRESSAVG: 45383000 29.7338 50.9166 -23.7166 48.5301 -18.9908 -34.2442 -24.2456 -33.0823 -2.47954 TIMING: 45383000 CPU: 37812.7, 0.00899938/step Wall: 37812.7, 0.00899938/step, 11.5417 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45383000 1811.1648 10313.1946 6880.3251 73.6090 -67940.9798 -548.8769 0.0000 0.0000 22009.9216 -27401.6417 311.0333 -49411.5633 -27231.5196 309.9014 128.4169 133.8259 310600.4467 3.1929 2.7545 PRESSURE: 45383500 493.655 -211.571 209.248 -211.571 -342.622 -188.959 209.248 -188.959 -395.057 GPRESSURE: 45383500 450.516 -106.712 13.9403 -233.911 -218.348 -230.355 288.363 -279.229 -428.941 PRESSAVG: 45383500 7.50048 -61.0948 57.9594 -61.0948 -0.823922 -52.4675 57.9594 -52.4675 -12.5118 GPRESSAVG: 45383500 7.45027 -60.0141 57.8999 -61.7587 -1.09114 -52.7353 58.8292 -53.292 -10.7054 TIMING: 45383500 CPU: 37817.1, 0.00889947/step Wall: 37817.1, 0.00889947/step, 11.4123 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45383500 1839.1429 10438.2417 6841.5961 81.4887 -67706.3699 -633.0120 0.0000 0.0000 22036.7831 -27102.1295 311.4129 -49138.9125 -26928.7720 309.6597 -81.3411 -65.5908 311729.7987 -1.9451 -1.4488 PRESSURE: 45384000 -65.2495 -247.96 -214.691 -247.96 110.481 -21.363 -214.691 -21.363 209.993 GPRESSURE: 45384000 35.5001 21.2952 -292.49 -387.134 124.622 -2.47629 -173.225 100.43 214.24 PRESSAVG: 45384000 -15.3388 -8.66786 24.4759 -8.66786 -64.9554 -38.5559 24.4759 -38.5559 21.3822 GPRESSAVG: 45384000 -14.6762 -12.2676 23.9293 -8.48198 -63.7613 -37.675 24.0457 -40.71 21.6284 TIMING: 45384000 CPU: 37821.6, 0.00887087/step Wall: 37821.6, 0.00887087/step, 11.3744 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45384000 1824.2205 10324.6405 6913.0915 82.2740 -67543.9134 -609.1996 0.0000 0.0000 21829.8513 -27179.0352 308.4887 -49008.8865 -27015.8380 312.0077 85.0750 124.7873 312559.4056 -19.6373 -18.9363 PRESSURE: 45384500 31.4428 15.6756 -75.239 15.6756 -178.723 -237.831 -75.239 -237.831 464.081 GPRESSURE: 45384500 14.7252 41.8715 16.5996 51.0593 -95.2951 -142.762 -21.6933 -378.445 471.87 PRESSAVG: 45384500 32.1348 -47.4259 23.615 -47.4259 -57.6506 -62.4799 23.615 -62.4799 4.12197 GPRESSAVG: 45384500 34.4057 -44.4277 24.3226 -47.537 -56.2285 -62.7155 23.1181 -61.5754 3.3091 TIMING: 45384500 CPU: 37826, 0.00889941/step Wall: 37826, 0.00889941/step, 11.4098 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45384500 1880.2059 10319.9727 6910.0849 82.7433 -67787.8420 -456.7150 0.0000 0.0000 21898.7564 -27152.7939 309.4624 -49051.5503 -26984.3295 311.0163 105.6003 130.4334 311448.0504 -7.1313 -6.1712 LDB: ============= START OF LOAD BALANCING ============== 37828 LDB: ============== END OF LOAD BALANCING =============== 37828 LDB: =============== DONE WITH MIGRATION ================ 37828 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37828.3 LDB: Largest compute 280 load 0.040376 is 13.5% of average load 0.299912 LDB: Average compute 0.011313 is 3.8% of average load 0.299912 LDB: TIME 37828.3 LOAD: AVG 0.299912 MAX 0.324803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37828.3 LOAD: AVG 0.299912 MAX 0.324803 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37828.3 LOAD: AVG 0.299912 MAX 0.316684 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37828.3 LDB: =============== DONE WITH MIGRATION ================ 37828.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45385000 WRITING COORDINATES TO RESTART FILE AT STEP 45385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45385000 -479.62 126.165 -164.089 126.165 -651.182 -37.4902 -164.089 -37.4902 -394.561 GPRESSURE: 45385000 -507.166 -88.5592 -340.423 227.114 -704.337 17.5119 35.8957 -64.7334 -289.683 PRESSAVG: 45385000 61.9242 -23.6614 60.778 -23.6614 -6.85945 -34.8832 60.778 -34.8832 16.4752 GPRESSAVG: 45385000 61.5762 -25.4473 60.1552 -24.4425 -6.95255 -33.2316 60.0366 -37.7345 17.049 TIMING: 45385000 CPU: 37830.5, 0.00893002/step Wall: 37830.5, 0.00893002/step, 11.4478 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45385000 1886.9058 10354.8360 6887.6216 79.5075 -67985.5494 -578.6268 0.0000 0.0000 22013.0745 -27342.2308 311.0779 -49355.3053 -27168.0354 310.7214 -508.4542 -500.3953 310258.2566 23.8466 23.8909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45385000 PRESSURE: 45385500 -310.323 -0.0997304 359.258 -0.0997305 -770.009 -262.382 359.258 -262.382 128.252 GPRESSURE: 45385500 -218.019 -11.9545 425.018 114.954 -617.381 -229.937 350.161 -261.276 -50.3176 PRESSAVG: 45385500 59.7673 5.0701 -34.1976 5.0701 -60.5463 -55.7244 -34.1976 -55.7244 -5.17313 GPRESSAVG: 45385500 59.5019 4.18584 -36.5816 5.47003 -60.6307 -55.0236 -33.1559 -53.8551 -3.75863 TIMING: 45385500 CPU: 37834.9, 0.00890267/step Wall: 37834.9, 0.00890267/step, 11.4115 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45385500 1887.4173 10281.3270 6921.5959 86.9238 -68323.9235 -373.4468 0.0000 0.0000 21794.7433 -27725.3631 307.9925 -49520.1064 -27554.6222 308.6744 -317.3600 -295.2392 310320.7056 -1.9840 -1.6291 PRESSURE: 45386000 -389.073 230.631 -453.412 230.631 -559.536 63.4598 -453.412 63.4598 -336.929 GPRESSURE: 45386000 -406.225 -0.424831 -553.764 130.061 -574.147 275.673 -445.296 34.9078 -194.518 PRESSAVG: 45386000 75.3754 5.96174 -17.5343 5.96174 -9.64632 -23.6889 -17.5343 -23.6889 -0.445252 GPRESSAVG: 45386000 76.0143 5.55386 -17.9054 6.6567 -10.3833 -23.2848 -17.0985 -24.2083 0.70418 TIMING: 45386000 CPU: 37839.4, 0.00892757/step Wall: 37839.4, 0.00892757/step, 11.4422 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45386000 1858.9923 10398.6493 6905.4385 75.5216 -67902.1492 -632.0099 0.0000 0.0000 21912.6354 -27382.9220 309.6585 -49295.5574 -27213.2020 309.1862 -428.5125 -391.6300 310871.6961 21.7613 22.1117 LDB: ============= START OF LOAD BALANCING ============== 37842.2 LDB: ============== END OF LOAD BALANCING =============== 37842.2 LDB: =============== DONE WITH MIGRATION ================ 37842.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37842.6 LDB: Largest compute 110 load 0.037323 is 12.4% of average load 0.301212 LDB: Average compute 0.011373 is 3.8% of average load 0.301212 LDB: TIME 37842.6 LOAD: AVG 0.301212 MAX 0.323189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37842.6 LOAD: AVG 0.301212 MAX 0.323189 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37842.6 LOAD: AVG 0.301212 MAX 0.319155 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37842.6 LDB: =============== DONE WITH MIGRATION ================ 37842.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45386500 -456.036 509.391 -3.55153 509.391 -324.792 83.1299 -3.55153 83.1299 -465.696 GPRESSURE: 45386500 -569.275 573.863 -34.1408 428.867 -307.064 -36.7071 -3.89836 281.253 -315.651 PRESSAVG: 45386500 -33.0933 6.3005 13.3505 6.3005 56.6337 1.51267 13.3505 1.51267 -13.0553 GPRESSAVG: 45386500 -33.7243 5.0433 15.4477 3.65387 56.6615 0.167931 10.8136 3.80688 -13.3655 TIMING: 45386500 CPU: 37843.8, 0.00891062/step Wall: 37843.8, 0.00891062/step, 11.4192 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45386500 1888.0341 10363.0921 6883.1545 87.8675 -67847.7792 -528.7645 0.0000 0.0000 21952.7007 -27201.6949 310.2247 -49154.3956 -27040.3828 310.3438 -415.5080 -397.3297 312135.5536 3.4950 3.1906 PRESSURE: 45387000 -308.498 -35.339 -275.329 -35.339 -521.189 234.331 -275.329 234.331 483.086 GPRESSURE: 45387000 -298.054 89.1699 -275.01 -294.017 -483.701 158.151 -483.935 200.936 438.706 PRESSAVG: 45387000 51.9491 26.1152 15.6224 26.1152 -70.4612 15.0829 15.6224 15.0829 39.2798 GPRESSAVG: 45387000 52.0234 26.6321 14.7928 25.3819 -70.7116 15.6541 15.9672 15.6824 38.6932 TIMING: 45387000 CPU: 37848.3, 0.00885883/step Wall: 37848.3, 0.00885883/step, 11.3516 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45387000 1907.0652 10458.4868 6881.0861 73.9727 -67825.4583 -658.2059 0.0000 0.0000 21909.4840 -27253.5693 309.6140 -49163.0534 -27083.4771 311.2241 -115.5334 -114.3496 310258.9906 6.9226 6.6683 PRESSURE: 45387500 -188.725 28.2744 -25.9821 28.2744 -168.725 157.252 -25.9821 157.252 217.778 GPRESSURE: 45387500 -288.142 -85.9407 -249.142 -5.23188 -27.1422 151.623 -95.6403 142.013 206.507 PRESSAVG: 45387500 -12.0722 -2.96493 -11.6168 -2.96493 -15.1987 22.8996 -11.6168 22.8996 -2.3327 GPRESSAVG: 45387500 -12.7112 -2.80406 -11.1538 -2.23489 -15.881 23.2385 -11.352 22.6589 -2.85202 TIMING: 45387500 CPU: 37852.7, 0.00891299/step Wall: 37852.7, 0.00891299/step, 11.4198 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45387500 1915.1226 10474.6353 6872.1911 83.3581 -67877.9702 -484.4714 0.0000 0.0000 22036.3442 -26980.7903 311.4067 -49017.1346 -26809.7661 312.2158 -46.5573 -36.2593 311922.1259 -9.8679 -10.4814 LDB: ============= START OF LOAD BALANCING ============== 37856.5 LDB: ============== END OF LOAD BALANCING =============== 37856.5 LDB: =============== DONE WITH MIGRATION ================ 37856.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37856.8 LDB: Largest compute 280 load 0.042405 is 14.1% of average load 0.301742 LDB: Average compute 0.011335 is 3.8% of average load 0.301742 LDB: TIME 37856.8 LOAD: AVG 0.301742 MAX 0.325266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37856.8 LOAD: AVG 0.301742 MAX 0.325266 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37856.8 LOAD: AVG 0.301742 MAX 0.319582 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37856.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37856.8 PRESSURE: 45388000 600.122 246.614 -103.406 246.614 115.156 -120.086 -103.406 -120.086 347.682 GPRESSURE: 45388000 483.134 415.728 -67.0157 633.881 107.008 -243.873 -155.396 -191.862 546.333 PRESSAVG: 45388000 57.4037 34.212 46.3439 34.212 -38.7901 53.9967 46.3439 53.9967 12.6431 GPRESSAVG: 45388000 57.0239 33.3309 47.3492 32.9383 -38.3425 53.4702 47.3653 54.48 11.9247 TIMING: 45388000 CPU: 37857.2, 0.00891371/step Wall: 37857.2, 0.00891371/step, 11.4195 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45388000 1891.5845 10335.9581 6895.5076 79.8216 -67902.6892 -473.6014 0.0000 0.0000 22219.2959 -26954.1229 313.9921 -49173.4188 -26776.7631 312.1873 354.3200 378.8249 310513.9319 10.4189 10.2020 PRESSURE: 45388500 -500.607 679.113 -31.9384 679.113 -57.4251 170.768 -31.9384 170.768 411.912 GPRESSURE: 45388500 -417.879 709.878 -102.176 657.33 -50.5747 81.0865 -87.2486 -93.1217 380.188 PRESSAVG: 45388500 27.7219 8.24555 -41.6679 8.24555 -56.01 31.4031 -41.6679 31.4031 12.8757 GPRESSAVG: 45388500 25.6087 9.70724 -41.2729 8.5807 -53.7675 30.9108 -43.9039 33.3125 11.7977 TIMING: 45388500 CPU: 37861.6, 0.00884968/step Wall: 37861.6, 0.00884968/step, 11.3362 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45388500 1841.3560 10416.0359 6951.6516 83.5762 -67965.5156 -510.2964 0.0000 0.0000 22108.2028 -27074.9895 312.4222 -49183.1924 -26913.3107 311.8537 -48.7065 -29.4221 310576.4711 -5.1375 -5.4537 PRESSURE: 45389000 601.923 -238.341 169.257 -238.341 307.755 -10.2243 169.257 -10.2243 328.024 GPRESSURE: 45389000 614.591 -111.223 112.302 -111.296 378.457 41.6902 62.14 101.815 330.248 PRESSAVG: 45389000 65.1117 55.8484 39.6996 55.8484 -55.7433 -35.6035 39.6996 -35.6035 0.381202 GPRESSAVG: 45389000 65.0769 54.7091 41.3161 57.8909 -57.179 -35.3717 38.1226 -39.9467 0.886875 TIMING: 45389000 CPU: 37866.1, 0.00891388/step Wall: 37866.1, 0.00891388/step, 11.4172 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45389000 1832.3596 10305.0489 6862.1366 74.1671 -68107.7174 -460.7228 0.0000 0.0000 21734.3159 -27760.4120 307.1386 -49494.7279 -27591.8101 309.5760 412.5676 441.0987 309797.1265 3.2499 2.9283 LDB: ============= START OF LOAD BALANCING ============== 37870.7 LDB: ============== END OF LOAD BALANCING =============== 37870.7 LDB: =============== DONE WITH MIGRATION ================ 37870.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37871.1 LDB: Largest compute 280 load 0.037317 is 12.4% of average load 0.301947 LDB: Average compute 0.011375 is 3.8% of average load 0.301947 LDB: TIME 37871.1 LOAD: AVG 0.301947 MAX 0.336263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37871.1 LOAD: AVG 0.301947 MAX 0.336263 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37871.1 LOAD: AVG 0.301947 MAX 0.319999 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37871.1 LDB: =============== DONE WITH MIGRATION ================ 37871.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45389500 -511.292 163.209 179.883 163.209 342.695 -88.6689 179.883 -88.6689 -91.5332 GPRESSURE: 45389500 -406.364 84.4044 52.725 180.837 385.884 -222.298 382.59 -233.082 -210.031 PRESSAVG: 45389500 49.7336 27.5346 -26.4139 27.5346 4.74487 -16.7088 -26.4139 -16.7088 3.01358 GPRESSAVG: 45389500 49.0257 27.1371 -26.711 27.438 3.31179 -16.9666 -26.9082 -15.5567 2.85383 TIMING: 45389500 CPU: 37870.6, 0.0089857/step Wall: 37870.6, 0.0089857/step, 11.5079 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45389500 1893.2688 10323.5946 6864.0138 82.3347 -67939.9257 -522.3381 0.0000 0.0000 22028.0207 -27271.0311 311.2891 -49299.0518 -27094.1047 309.6106 -86.7102 -76.8369 310646.3434 19.1640 18.3971 WRITING COORDINATES TO DCD FILE AT STEP 45390000 WRITING COORDINATES TO RESTART FILE AT STEP 45390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45390000 -498.56 -337.369 -46.8866 -337.369 -65.7537 45.0366 -46.8866 45.0366 -10.677 GPRESSURE: 45390000 -494.024 -161.435 -46.7936 -489.218 -96.1287 -109.709 51.9784 -191.211 46.2213 PRESSAVG: 45390000 -44.3154 42.0161 -65.4355 42.0161 58.9805 -8.05358 -65.4355 -8.05358 -4.38115 GPRESSAVG: 45390000 -43.5455 40.5851 -67.3503 40.9625 57.967 -7.14833 -66.3698 -9.91696 -5.16815 TIMING: 45390000 CPU: 37875.1, 0.00897922/step Wall: 37875.1, 0.00897922/step, 11.4984 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45390000 1851.2711 10420.6870 6906.4833 89.2651 -67641.5721 -594.8084 0.0000 0.0000 21814.0719 -27154.6022 308.2657 -48968.6741 -26987.5963 309.9161 -191.6635 -181.3105 312363.0331 3.4280 3.0844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45390000 PRESSURE: 45390500 -273.525 248.364 67.1244 248.364 5.37033 -421.219 67.1244 -421.219 -881.527 GPRESSURE: 45390500 -145.874 197.1 76.5167 90.8097 -79.6573 -173.285 -74.3177 -679.029 -839.304 PRESSAVG: 45390500 -7.79805 -3.97668 58.6865 -3.97668 71.1851 -8.08829 58.6865 -8.08829 -22.4167 GPRESSAVG: 45390500 -7.27927 -1.20965 58.4042 0.126363 73.4697 -8.08933 59.7136 -9.215 -20.9322 TIMING: 45390500 CPU: 37879.5, 0.00894506/step Wall: 37879.5, 0.00894506/step, 11.4534 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45390500 1877.0446 10354.3186 6874.4228 84.9146 -67591.2912 -558.5004 0.0000 0.0000 21803.9990 -27155.0920 308.1233 -48959.0910 -26983.2912 310.5181 -383.2272 -354.9451 312630.3573 13.6568 15.0861 LDB: ============= START OF LOAD BALANCING ============== 37885 LDB: ============== END OF LOAD BALANCING =============== 37885 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37885 LDB: ============= START OF LOAD BALANCING ============== 37885.4 LDB: Largest compute 280 load 0.037111 is 12.3% of average load 0.301691 LDB: Average compute 0.011387 is 3.8% of average load 0.301691 LDB: TIME 37885.4 LOAD: AVG 0.301691 MAX 0.326587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37885.4 LOAD: AVG 0.301691 MAX 0.326587 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37885.4 LOAD: AVG 0.301691 MAX 0.319474 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37885.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37885.4 PRESSURE: 45391000 90.7229 154.468 438.66 154.468 364.264 -189.645 438.66 -189.645 -683.849 GPRESSURE: 45391000 65.7348 70.9029 411.981 101.824 298.224 10.0328 286.621 113.908 -600.67 PRESSAVG: 45391000 30.3114 -38.4824 -20.5075 -38.4824 -16.2678 63.1128 -20.5075 63.1128 -36.3688 GPRESSAVG: 45391000 30.126 -38.6844 -21.2189 -38.9582 -16.4963 62.7958 -21.486 64.7752 -38.6841 TIMING: 45391000 CPU: 37884, 0.00889524/step Wall: 37884, 0.00889524/step, 11.3884 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45391000 1837.2800 10383.8122 6860.6647 85.9256 -67468.7380 -700.5066 0.0000 0.0000 21823.0898 -27178.4724 308.3931 -49001.5622 -26997.3264 310.5277 -76.2872 -78.9036 310916.8218 -7.4417 -8.3515 PRESSURE: 45391500 -503.582 125.489 102.049 125.489 -111.975 -23.6979 102.049 -23.6979 -371.577 GPRESSURE: 45391500 -318.708 50.6942 36.4496 64.6696 -161.574 32.2364 16.3683 7.3132 -391.208 PRESSAVG: 45391500 -53.571 19.485 -35.3325 19.485 41.1984 -14.2567 -35.3325 -14.2567 -1.31089 GPRESSAVG: 45391500 -54.3225 17.1809 -35.4252 19.9696 41.2466 -15.3517 -34.8292 -13.2076 -0.355062 TIMING: 45391500 CPU: 37888.4, 0.00886929/step Wall: 37888.4, 0.00886929/step, 11.3539 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45391500 1854.6100 10293.5754 6845.1019 75.3502 -67631.5008 -609.9421 0.0000 0.0000 22019.1933 -27153.6122 311.1643 -49172.8055 -26977.8294 310.3531 -329.0445 -290.4966 310016.8319 -4.5612 -4.4770 PRESSURE: 45392000 -59.4069 -237.23 200.349 -237.23 -969.009 -196.811 200.349 -196.811 -222.451 GPRESSURE: 45392000 28.0481 -200.543 113.054 -196.916 -943.839 -214.54 308.613 34.8057 -264.207 PRESSAVG: 45392000 -35.0393 36.8576 -14.5641 36.8576 -35.2646 -1.10575 -14.5641 -1.10575 -42.5832 GPRESSAVG: 45392000 -35.6404 34.9569 -15.7053 36.6213 -34.3804 -2.38028 -12.5916 -0.887393 -42.6229 TIMING: 45392000 CPU: 37892.8, 0.00887321/step Wall: 37892.8, 0.00887321/step, 11.3577 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45392000 1827.7365 10428.7265 6873.7634 82.5176 -67596.5147 -704.2326 0.0000 0.0000 22076.8539 -27011.1493 311.9792 -49088.0033 -26845.1978 311.3290 -416.9556 -393.3328 310996.9882 -37.6290 -37.5479 PRESSURE: 45392500 -584.352 -275.803 401.514 -275.803 105.648 -66.1408 401.514 -66.1408 -64.2597 GPRESSURE: 45392500 -395.043 -99.1229 249.363 -335.256 -56.6607 -139.301 259.78 57.2165 -0.328856 PRESSAVG: 45392500 -16.2291 -99.4713 -14.3899 -99.4713 5.46292 -9.01775 -14.3899 -9.01775 37.2423 GPRESSAVG: 45392500 -16.7352 -97.5845 -15.3385 -99.778 5.40934 -9.44644 -13.0597 -9.52637 36.8397 TIMING: 45392500 CPU: 37897.3, 0.00888935/step Wall: 37897.3, 0.00888936/step, 11.3771 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45392500 1877.2619 10366.0588 6806.8296 95.2096 -67728.9234 -632.0244 0.0000 0.0000 21992.4095 -27223.1783 310.7858 -49215.5878 -27046.4658 310.9374 -180.9878 -150.6775 311421.1056 8.8254 8.5046 LDB: ============= START OF LOAD BALANCING ============== 37899.2 LDB: ============== END OF LOAD BALANCING =============== 37899.2 LDB: =============== DONE WITH MIGRATION ================ 37899.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37899.6 LDB: Largest compute 280 load 0.043137 is 14.3% of average load 0.301775 LDB: Average compute 0.011371 is 3.8% of average load 0.301775 LDB: TIME 37899.6 LOAD: AVG 0.301775 MAX 0.333261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37899.6 LOAD: AVG 0.301775 MAX 0.333261 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37899.6 LOAD: AVG 0.301775 MAX 0.318969 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37899.6 LDB: =============== DONE WITH MIGRATION ================ 37899.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45393000 368.37 168.2 -288.242 168.2 5.72092 -417.776 -288.242 -417.776 90.7791 GPRESSURE: 45393000 349.244 259.975 -259.235 219.811 88.7261 -392.097 -104.647 -430.559 70.5112 PRESSAVG: 45393000 -36.4508 -55.6077 -18.0868 -55.6077 -15.0098 20.2496 -18.0868 20.2496 -23.2733 GPRESSAVG: 45393000 -35.4654 -57.5027 -17.7656 -55.6092 -14.3675 19.6967 -15.3289 20.0408 -23.2407 TIMING: 45393000 CPU: 37901.7, 0.00890634/step Wall: 37901.7, 0.00890634/step, 11.3976 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45393000 1887.2438 10242.1828 6882.9026 77.0369 -67748.9139 -548.9906 0.0000 0.0000 21809.1813 -27399.3572 308.1966 -49208.5385 -27236.1755 309.8977 154.9567 169.4936 310934.0932 -24.9113 -24.3578 PRESSURE: 45393500 -227.916 19.0442 -36.7492 19.0442 302.591 3.30856 -36.7492 3.30856 -167.316 GPRESSURE: 45393500 -202.069 116.717 -198.348 -20.4945 257.517 171.847 -40.7206 159.708 -172.288 PRESSAVG: 45393500 66.7859 16.9491 -27.2853 16.9491 -58.5472 -5.81247 -27.2853 -5.81247 17.9009 GPRESSAVG: 45393500 65.789 19.3331 -25.1638 17.9612 -59.0878 -6.69459 -29.9652 -7.3262 17.257 TIMING: 45393500 CPU: 37906.2, 0.00898878/step Wall: 37906.2, 0.00898878/step, 11.5019 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45393500 1869.5529 10397.9351 6902.6283 79.7497 -67764.8269 -632.9935 0.0000 0.0000 21853.0458 -27294.9084 308.8164 -49147.9542 -27130.4454 310.5654 -30.8806 -38.9469 310092.0372 8.7132 7.9861 PRESSURE: 45394000 -492.114 101.539 60.4035 101.539 338.776 -69.0617 60.4035 -69.0617 -124.803 GPRESSURE: 45394000 -465.985 199.737 131.608 -137.785 427.133 102.295 -11.6239 103.717 -159.019 PRESSAVG: 45394000 -12.0277 -13.9586 -21.764 -13.9586 -32.9243 -49.1271 -21.764 -49.1271 -14.993 GPRESSAVG: 45394000 -12.0782 -14.7537 -21.9316 -13.8631 -33.5697 -47.516 -23.5922 -50.9466 -14.1359 TIMING: 45394000 CPU: 37910.7, 0.00897523/step Wall: 37910.7, 0.00897523/step, 11.4833 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45394000 1871.4448 10366.9430 6863.4733 80.3776 -67346.9815 -768.0070 0.0000 0.0000 21897.5362 -27035.2137 309.4451 -48932.7499 -26868.7105 310.2306 -92.7137 -65.9570 310913.5769 -19.9816 -19.9280 LDB: ============= START OF LOAD BALANCING ============== 37913.6 LDB: ============== END OF LOAD BALANCING =============== 37913.6 LDB: =============== DONE WITH MIGRATION ================ 37913.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37913.9 LDB: Largest compute 280 load 0.039800 is 13.2% of average load 0.301712 LDB: Average compute 0.011400 is 3.8% of average load 0.301712 LDB: TIME 37913.9 LOAD: AVG 0.301712 MAX 0.323938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37913.9 LOAD: AVG 0.301712 MAX 0.323938 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37913.9 LOAD: AVG 0.301712 MAX 0.319508 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37913.9 LDB: =============== DONE WITH MIGRATION ================ 37913.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45394500 -528.644 -454.643 -352.332 -454.643 -451.374 115.014 -352.332 115.014 -504.755 GPRESSURE: 45394500 -693.02 -487.727 -416.811 -333.574 -477.343 76.5653 -250.691 362.211 -302.997 PRESSAVG: 45394500 17.441 46.2577 -66.7082 46.2577 34.9878 -19.5695 -66.7082 -19.5695 -5.9924 GPRESSAVG: 45394500 17.1243 45.4055 -65.4139 46.0473 35.9439 -20.4143 -66.3411 -16.7011 -4.29772 TIMING: 45394500 CPU: 37915.2, 0.00895547/step Wall: 37915.2, 0.00895547/step, 11.4568 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45394500 1895.5786 10447.0438 6875.6800 73.2578 -67412.6460 -892.5564 0.0000 0.0000 21897.2267 -27116.4155 309.4408 -49013.6422 -26948.4900 310.0924 -494.9244 -491.1201 310825.7831 15.4788 16.2568 WRITING COORDINATES TO DCD FILE AT STEP 45395000 WRITING COORDINATES TO RESTART FILE AT STEP 45395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45395000 275.671 245.755 -154.339 245.755 -75.7259 92.7925 -154.339 92.7925 237.724 GPRESSURE: 45395000 385.856 279.223 -237.09 245.526 53.4756 136.585 -187.88 -62.3366 75.1026 PRESSAVG: 45395000 2.83297 69.7362 -52.9432 69.7362 36.6222 -7.50287 -52.9432 -7.50287 -23.216 GPRESSAVG: 45395000 3.00672 70.4028 -53.0657 68.1753 36.4504 -7.80743 -52.3126 -5.98363 -24.6903 TIMING: 45395000 CPU: 37919.7, 0.00892403/step Wall: 37919.7, 0.00892403/step, 11.4153 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45395000 1852.8529 10279.9225 6896.3177 81.1557 -67756.4277 -765.8366 0.0000 0.0000 22073.1881 -27338.8274 311.9274 -49412.0155 -27162.8290 310.5204 145.8897 171.4781 309361.4089 5.4130 4.9223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45395000 PRESSURE: 45395500 267.103 393.927 -76.3081 393.927 -403.784 170.877 -76.3081 170.877 733.357 GPRESSURE: 45395500 276.456 -17.514 -122.351 312.953 -257.439 193.774 -172.674 52.7974 668.9 PRESSAVG: 45395500 21.4514 21.9421 -78.1836 21.9421 -8.01439 44.5544 -78.1836 44.5544 9.17305 GPRESSAVG: 45395500 21.3991 19.9377 -76.0284 22.2557 -7.8262 42.9463 -76.5313 44.1935 9.60927 TIMING: 45395500 CPU: 37924.1, 0.00889733/step Wall: 37924.1, 0.00889733/step, 11.3799 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45395500 1844.8390 10340.9936 6904.5933 94.9104 -67658.5049 -790.7264 0.0000 0.0000 22070.4981 -27193.3968 311.8894 -49263.8949 -27017.9748 309.4347 198.8921 229.3056 310853.6233 7.5367 7.7274 LDB: ============= START OF LOAD BALANCING ============== 37927.8 LDB: ============== END OF LOAD BALANCING =============== 37927.8 LDB: =============== DONE WITH MIGRATION ================ 37927.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37928.2 LDB: Largest compute 2450 load 0.038203 is 12.7% of average load 0.301539 LDB: Average compute 0.011418 is 3.8% of average load 0.301539 LDB: TIME 37928.2 LOAD: AVG 0.301539 MAX 0.32211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37928.2 LOAD: AVG 0.301539 MAX 0.32211 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37928.2 LOAD: AVG 0.301539 MAX 0.318903 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37928.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37928.2 PRESSURE: 45396000 261.53 -246.31 -205.63 -246.31 -347.448 327.139 -205.63 327.139 181.835 GPRESSURE: 45396000 419.912 -163.62 -127.142 -333.734 -220.65 317.032 -163.443 307.379 15.7515 PRESSAVG: 45396000 88.1202 52.7235 7.26392 52.7235 -51.852 5.83242 7.26392 5.83242 20.876 GPRESSAVG: 45396000 87.1317 52.5927 4.98764 53.0929 -54.0081 5.73018 10.0885 4.405 21.0557 TIMING: 45396000 CPU: 37928.5, 0.00887062/step Wall: 37928.5, 0.00887062/step, 11.3445 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45396000 1822.5743 10424.8912 6898.2920 81.3499 -67925.2700 -475.0622 0.0000 0.0000 21913.1393 -27260.0856 309.6656 -49173.2248 -27081.7936 310.5605 31.9725 71.6712 310353.9312 19.0481 18.0597 PRESSURE: 45396500 -28.4068 233.113 41.6583 233.113 -287.416 -391.715 41.6583 -391.715 -888.717 GPRESSURE: 45396500 7.54076 39.1673 91.317 147.363 -257.982 -267.831 45.7688 -393.114 -936.803 PRESSAVG: 45396500 58.6679 81.1257 -43.4522 81.1257 -92.6258 -24.8093 -43.4522 -24.8093 18.9665 GPRESSAVG: 45396500 61.4242 82.0273 -43.0965 81.5967 -92.8428 -23.7463 -44.1304 -26.8641 19.0183 TIMING: 45396500 CPU: 37933, 0.00881635/step Wall: 37933, 0.00881635/step, 11.2739 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45396500 1926.6486 10474.0920 6930.7635 85.8223 -67807.8212 -728.7059 0.0000 0.0000 21890.7311 -27228.4695 309.3490 -49119.2006 -27053.8825 310.6548 -401.5131 -395.7479 310534.5921 -4.9971 -4.1335 PRESSURE: 45397000 -456.402 -24.1406 -0.733467 -24.1406 -701.947 -59.0258 -0.733467 -59.0258 -930.017 GPRESSURE: 45397000 -438.026 -199.129 -43.0063 -21.3016 -684.804 51.7864 -10.4357 -205.442 -882.588 PRESSAVG: 45397000 4.15315 28.4378 -78.6124 28.4378 28.3826 -37.2646 -78.6124 -37.2646 18.9665 GPRESSAVG: 45397000 2.31134 28.4196 -77.8289 27.461 27.7584 -37.8123 -77.263 -37.3334 19.2276 TIMING: 45397000 CPU: 37937.4, 0.00882714/step Wall: 37937.4, 0.00882714/step, 11.2865 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45397000 1914.7922 10329.0731 6870.1099 85.2211 -67510.6592 -923.3653 0.0000 0.0000 22078.6754 -27156.1528 312.0049 -49234.8282 -26990.7823 311.5163 -696.1223 -668.4726 311071.4336 17.1674 16.4324 LDB: ============= START OF LOAD BALANCING ============== 37942 LDB: ============== END OF LOAD BALANCING =============== 37942 LDB: =============== DONE WITH MIGRATION ================ 37942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37942.3 LDB: Largest compute 2550 load 0.037036 is 12.3% of average load 0.301509 LDB: Average compute 0.011405 is 3.8% of average load 0.301509 LDB: TIME 37942.3 LOAD: AVG 0.301509 MAX 0.32206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37942.3 LOAD: AVG 0.301509 MAX 0.32206 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37942.3 LOAD: AVG 0.301509 MAX 0.319443 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37942.3 LDB: =============== DONE WITH MIGRATION ================ 37942.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45397500 153.223 179.569 -107.344 179.569 -4.46592 68.8221 -107.344 68.8221 -344.557 GPRESSURE: 45397500 18.6791 142.406 -242.838 77.2087 92.333 19.448 -123.9 66.5043 -264.289 PRESSAVG: 45397500 -49.3669 -37.2105 -14.6216 -37.2105 20.6903 -12.0427 -14.6216 -12.0427 -19.6515 GPRESSAVG: 45397500 -52.5614 -38.3134 -13.1929 -36.902 21.2787 -13.6395 -13.094 -11.2702 -19.5278 TIMING: 45397500 CPU: 37941.8, 0.00890159/step Wall: 37941.8, 0.00890159/step, 11.3804 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45397500 1807.4220 10289.4337 6852.3398 105.3046 -67711.1829 -625.7867 0.0000 0.0000 21915.8438 -27366.6257 309.7039 -49282.4695 -27190.0030 310.4578 -65.2666 -51.0921 311665.7675 -16.1094 -16.9369 PRESSURE: 45398000 95.9697 284.845 292.803 284.845 -471.212 296.649 292.803 296.649 -1060.11 GPRESSURE: 45398000 -19.4267 69.509 402.475 471.515 -385.104 252.33 222.625 200.679 -960.147 PRESSAVG: 45398000 16.096 -68.627 26.9277 -68.627 32.9223 4.03384 26.9277 4.03384 24.4425 GPRESSAVG: 45398000 16.7208 -68.77 26.1797 -67.992 31.0843 2.45869 26.2623 3.74852 23.663 TIMING: 45398000 CPU: 37946.2, 0.00885131/step Wall: 37946.2, 0.00885131/step, 11.3149 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45398000 1886.1533 10187.9628 6878.4012 77.2068 -67655.3057 -724.1154 0.0000 0.0000 21955.4268 -27394.2701 310.2632 -49349.6970 -27214.0848 308.4070 -478.4511 -454.8925 311016.4817 24.4869 23.8227 PRESSURE: 45398500 -578.151 -34.8467 592.497 -34.8467 -58.2555 144.501 592.497 144.501 -81.2365 GPRESSURE: 45398500 -617.408 -17.5167 374.55 -111.604 -5.71074 46.7641 511.613 263.437 -50.5467 PRESSAVG: 45398500 -19.3796 -29.9863 10.0784 -29.9863 40.2084 -33.4477 10.0784 -33.4477 -4.67284 GPRESSAVG: 45398500 -18.7609 -30.567 9.27124 -30.1756 41.9296 -33.8279 12.5455 -34.4149 -6.92473 TIMING: 45398500 CPU: 37950.7, 0.00891321/step Wall: 37950.7, 0.00891321/step, 11.3928 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45398500 1861.2539 10316.9886 6871.5535 79.1189 -67493.5838 -811.8917 0.0000 0.0000 21821.2799 -27355.2807 308.3675 -49176.5606 -27179.9372 309.6245 -239.2144 -224.5551 312771.7543 5.3853 5.4147 LDB: ============= START OF LOAD BALANCING ============== 37956.2 LDB: ============== END OF LOAD BALANCING =============== 37956.2 LDB: =============== DONE WITH MIGRATION ================ 37956.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37956.6 LDB: Largest compute 280 load 0.038750 is 12.9% of average load 0.301468 LDB: Average compute 0.011365 is 3.8% of average load 0.301468 LDB: TIME 37956.6 LOAD: AVG 0.301468 MAX 0.324053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37956.6 LOAD: AVG 0.301468 MAX 0.324053 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37956.6 LOAD: AVG 0.301468 MAX 0.319359 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37956.6 LDB: =============== DONE WITH MIGRATION ================ 37956.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45399000 -378.51 -127.809 20.2529 -127.809 -657.158 -469.42 20.2529 -469.42 -26.2784 GPRESSURE: 45399000 -534.632 -260.469 35.7482 -179.272 -398.373 -433.902 47.8742 -253.667 -65.7941 PRESSAVG: 45399000 46.2262 -47.3791 -36.3851 -47.3791 0.23551 40.3771 -36.3851 40.3771 16.8967 GPRESSAVG: 45399000 45.5612 -47.7987 -37.034 -49.9504 -1.0106 38.5905 -36.693 39.458 19.5591 TIMING: 45399000 CPU: 37955.2, 0.0089261/step Wall: 37955.2, 0.0089261/step, 11.4081 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45399000 1863.3208 10379.8498 6850.2301 89.9610 -67254.6986 -909.6301 0.0000 0.0000 21919.9964 -27060.9704 309.7625 -48980.9669 -26894.6887 310.5537 -353.9821 -332.9328 311273.3503 21.1195 21.3699 PRESSURE: 45399500 123.593 -60.0007 -217.182 -60.0007 -71.0756 126.378 -217.182 126.378 -552.349 GPRESSURE: 45399500 179.035 1.40676 -137.161 -94.2991 25.6669 4.46183 -466.187 177.436 -693.285 PRESSAVG: 45399500 3.86086 -22.4343 -2.32911 -22.4343 11.1466 -8.792 -2.32911 -8.792 9.73601 GPRESSAVG: 45399500 3.97199 -21.9053 -1.68964 -22.7351 10.3088 -8.42026 -1.57688 -7.54443 9.65667 TIMING: 45399500 CPU: 37959.6, 0.0089197/step Wall: 37959.6, 0.00891969/step, 11.3986 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45399500 1884.7377 10355.1437 6877.8753 87.2370 -67817.1452 -733.0944 0.0000 0.0000 21869.5076 -27475.7382 309.0491 -49345.2458 -27309.0053 310.5799 -166.6105 -162.8610 310153.1849 8.2478 7.9791 WRITING COORDINATES TO DCD FILE AT STEP 45400000 WRITING COORDINATES TO RESTART FILE AT STEP 45400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45400000 108.289 185.502 261.805 185.502 -548.587 -92.9059 261.805 -92.9059 72.0702 GPRESSURE: 45400000 -35.3837 68.0731 -3.4554 197.67 -301.647 204.52 -9.6844 29.5346 44.9172 PRESSAVG: 45400000 -31.7484 -57.7811 -66.9734 -57.7811 64.2775 69.6937 -66.9734 69.6937 -10.9355 GPRESSAVG: 45400000 -32.7361 -57.6642 -65.027 -57.6415 65.063 68.5338 -64.637 69.7083 -12.3345 TIMING: 45400000 CPU: 37964.2, 0.00914611/step Wall: 37964.2, 0.00914612/step, 11.6867 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45400000 1892.1292 10294.9511 6860.3877 73.5440 -68009.1195 -619.8130 0.0000 0.0000 21683.1588 -27824.7617 306.4157 -49507.9205 -27652.3910 309.2881 -122.7426 -97.3711 309971.7407 7.1979 6.6641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45400000 PRESSURE: 45400500 743.759 -70.1254 35.2701 -70.1254 -460.43 232.969 35.2701 232.969 -331.099 GPRESSURE: 45400500 629.087 -182.682 -26.0641 -20.0403 -313.35 273.738 211.154 254.695 -262.935 PRESSAVG: 45400500 -43.308 15.4781 -6.85095 15.4781 42.172 -4.43929 -6.85095 -4.43929 -23.6194 GPRESSAVG: 45400500 -41.8634 16.0164 -8.4774 18.1943 39.4403 -3.8583 -6.66041 -6.1972 -22.5529 TIMING: 45400500 CPU: 37968.7, 0.00890996/step Wall: 37968.7, 0.00890996/step, 11.3837 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45400500 1891.5592 10252.8510 6898.7531 74.6762 -68076.2379 -461.2091 0.0000 0.0000 21688.2658 -27731.3416 306.4878 -49419.6074 -27567.5327 308.1044 -15.9236 17.6009 307849.1889 -8.2518 -8.3253 LDB: ============= START OF LOAD BALANCING ============== 37970.6 LDB: ============== END OF LOAD BALANCING =============== 37970.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37970.6 LDB: ============= START OF LOAD BALANCING ============== 37971 LDB: Largest compute 280 load 0.037683 is 12.5% of average load 0.302261 LDB: Average compute 0.011442 is 3.8% of average load 0.302261 LDB: TIME 37971 LOAD: AVG 0.302261 MAX 0.322139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37971 LOAD: AVG 0.302261 MAX 0.322139 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37971 LOAD: AVG 0.302261 MAX 0.319718 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37971 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 37971 PRESSURE: 45401000 -66.9054 371.322 -300.18 371.322 42.3335 -159.929 -300.18 -159.929 279.875 GPRESSURE: 45401000 -47.649 312.252 -293.482 360.797 -2.10686 -244.16 -120.16 -111.907 299.699 PRESSAVG: 45401000 -17.4302 -29.0737 4.24904 -29.0737 8.08347 -34.0605 4.24904 -34.0605 -21.5614 GPRESSAVG: 45401000 -16.4989 -29.3044 5.95494 -28.1179 9.94732 -33.9192 5.14762 -32.284 -21.3263 TIMING: 45401000 CPU: 37973.1, 0.00896879/step Wall: 37973.1, 0.00896878/step, 11.4576 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45401000 1849.8668 10309.7407 6850.6238 81.7627 -67921.6443 -547.4008 0.0000 0.0000 21946.2900 -27430.7611 310.1341 -49377.0511 -27271.6391 308.7540 85.1011 83.3143 310451.9255 -10.3027 -9.2926 PRESSURE: 45401500 35.6924 493.62 -20.1325 493.62 -393.785 -612.831 -20.1325 -612.831 321.428 GPRESSURE: 45401500 6.84509 264.297 -130.697 247.08 -189.439 -510.909 -78.7465 -404.4 181.016 PRESSAVG: 45401500 -29.0678 23.613 -27.799 23.613 63.0662 10.477 -27.799 10.477 28.1238 GPRESSAVG: 45401500 -30.9967 23.0599 -28.6813 25.1375 63.6892 10.0671 -30.1915 10.4038 27.0956 TIMING: 45401500 CPU: 37977.6, 0.00895047/step Wall: 37977.6, 0.00895047/step, 11.433 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45401500 1841.4677 10307.5289 6873.5334 87.1695 -67788.6142 -624.8162 0.0000 0.0000 21904.4094 -27399.3216 309.5423 -49303.7309 -27233.6922 309.4274 -12.2216 -0.5260 310332.4167 20.7074 19.9294 PRESSURE: 45402000 500.846 -37.349 -152.442 -37.349 171.144 129.669 -152.442 129.669 -371.434 GPRESSURE: 45402000 533.832 -295.276 -77.5232 -111.201 21.4267 98.7701 -200.947 158.791 -263.787 PRESSAVG: 45402000 -40.4012 63.7859 -64.043 63.7859 45.3973 -9.55322 -64.043 -9.55322 1.78458 GPRESSAVG: 45402000 -41.9491 67.2466 -63.7338 62.1735 44.8901 -9.34137 -63.5816 -10.2481 0.612573 TIMING: 45402000 CPU: 37982.1, 0.00889541/step Wall: 37982.1, 0.00889541/step, 11.3614 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45402000 1870.1495 10336.1434 6858.3920 83.8404 -67800.8633 -501.3147 0.0000 0.0000 22048.7797 -27104.8729 311.5824 -49153.6527 -26946.0468 310.0490 100.1855 97.1572 310599.6279 2.2602 1.1845 LDB: ============= START OF LOAD BALANCING ============== 37984.9 LDB: ============== END OF LOAD BALANCING =============== 37984.9 LDB: =============== DONE WITH MIGRATION ================ 37984.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37985.2 LDB: Largest compute 280 load 0.040738 is 13.5% of average load 0.300858 LDB: Average compute 0.011387 is 3.8% of average load 0.300858 LDB: TIME 37985.2 LOAD: AVG 0.300858 MAX 0.326559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37985.3 LOAD: AVG 0.300858 MAX 0.326559 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37985.3 LOAD: AVG 0.300858 MAX 0.317922 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37985.3 LDB: =============== DONE WITH MIGRATION ================ 37985.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45402500 -490.679 87.5124 -82.8773 87.5124 -57.9258 275.539 -82.8773 275.539 -220.395 GPRESSURE: 45402500 -454.799 204.718 63.706 131.76 -0.94634 366.03 -169.302 383.412 -193.157 PRESSAVG: 45402500 19.9779 32.8986 11.8051 32.8986 10.248 35.6613 11.8051 35.6613 34.0703 GPRESSAVG: 45402500 20.0257 31.2894 11.9757 33.5055 10.0999 36.4921 11.7032 37.1881 34.2042 TIMING: 45402500 CPU: 37986.5, 0.00890203/step Wall: 37986.5, 0.00890203/step, 11.3686 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45402500 1853.9901 10306.4022 6940.7593 80.4635 -67768.4957 -629.1634 0.0000 0.0000 22071.3064 -27144.7375 311.9008 -49216.0440 -26971.0296 310.4147 -256.3334 -216.3010 310572.8782 21.4321 21.4433 PRESSURE: 45403000 562.809 -429.331 194.564 -429.331 816.085 -349.126 194.564 -349.126 -146.52 GPRESSURE: 45403000 670.557 -233.196 225.52 -431.924 572.419 -363.968 193.354 -148.658 24.2833 PRESSAVG: 45403000 38.9746 8.20602 -48.851 8.20602 -15.6256 -12.8821 -48.851 -12.8821 17.7658 GPRESSAVG: 45403000 38.5561 10.5646 -49.896 8.93898 -16.1771 -11.563 -48.9377 -14.5397 17.874 TIMING: 45403000 CPU: 37991, 0.00888208/step Wall: 37991, 0.00888208/step, 11.3419 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45403000 1861.7853 10369.8600 6862.4111 85.3588 -67768.7387 -575.0684 0.0000 0.0000 21929.2033 -27235.1885 309.8926 -49164.3919 -27055.4420 311.3190 410.7915 422.4198 310481.7866 13.7049 13.4177 PRESSURE: 45403500 -182.456 -208.5 114.624 -208.5 -11.8684 -436.628 114.624 -436.628 -73.3009 GPRESSURE: 45403500 -228.656 -131.043 187.664 -270.187 72.218 -322.068 158.292 -431.177 -96.8724 PRESSAVG: 45403500 -38.5982 94.8636 17.6941 94.8636 58.8641 39.043 17.6941 39.043 21.7054 GPRESSAVG: 45403500 -39.3999 90.7692 19.4146 94.8382 58.9043 38.9533 17.5544 40.6521 21.989 TIMING: 45403500 CPU: 37995.4, 0.00888935/step Wall: 37995.4, 0.00888935/step, 11.35 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45403500 1867.7693 10417.1124 6875.3672 81.7180 -67584.4541 -741.3223 0.0000 0.0000 22050.8559 -27032.9536 311.6118 -49083.8095 -26866.1769 311.2232 -89.2083 -84.4367 311599.3354 13.9904 13.8311 LDB: ============= START OF LOAD BALANCING ============== 37999.1 LDB: ============== END OF LOAD BALANCING =============== 37999.1 LDB: =============== DONE WITH MIGRATION ================ 37999.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 37999.5 LDB: Largest compute 280 load 0.039739 is 13.2% of average load 0.301622 LDB: Average compute 0.011364 is 3.8% of average load 0.301622 LDB: TIME 37999.5 LOAD: AVG 0.301622 MAX 0.328816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 37999.5 LOAD: AVG 0.301622 MAX 0.328816 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 37999.5 LOAD: AVG 0.301622 MAX 0.318862 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 37999.5 LDB: =============== DONE WITH MIGRATION ================ 37999.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45404000 253.906 -40.5932 258.691 -40.5932 -261.844 -25.8452 258.691 -25.8452 -183.38 GPRESSURE: 45404000 286.948 -22.6164 334.249 60.1003 -257.595 -99.0882 325.911 16.7695 -121.816 PRESSAVG: 45404000 -23.4655 34.0442 -50.0312 34.0442 14.7389 -25.2799 -50.0312 -25.2799 -1.05476 GPRESSAVG: 45404000 -24.1633 35.8244 -48.2129 34.2791 15.5826 -24.9016 -48.5077 -21.4908 -0.542131 TIMING: 45404000 CPU: 37999.9, 0.00891436/step Wall: 37999.9, 0.00891436/step, 11.3807 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45404000 1902.6187 10316.5631 6894.9782 80.5292 -67747.6874 -726.4884 0.0000 0.0000 22146.5641 -27132.9225 312.9643 -49279.4866 -26958.6416 311.8596 -63.7729 -30.8209 309858.1746 -3.2604 -3.0409 PRESSURE: 45404500 -351.14 -431.001 -277.023 -431.001 -39.7284 131.2 -277.023 131.2 -121.924 GPRESSURE: 45404500 -352.323 -209.645 -102.444 -330.051 -65.8994 287.787 -267.007 202.556 -41.6529 PRESSAVG: 45404500 37.2203 19.7375 28.5005 19.7375 22.6313 0.235475 28.5005 0.235475 49.4802 GPRESSAVG: 45404500 39.6758 21.2617 26.8392 22.3576 22.6444 -0.233548 28.2694 0.459454 47.3259 TIMING: 45404500 CPU: 38004.3, 0.00891632/step Wall: 38004.3, 0.00891632/step, 11.3819 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45404500 1852.3816 10442.7206 6877.1740 74.1609 -67754.3673 -676.4710 0.0000 0.0000 21881.7588 -27302.6424 309.2222 -49184.4012 -27118.2926 311.0050 -170.9309 -153.2917 309525.3281 36.4439 36.5487 WRITING COORDINATES TO DCD FILE AT STEP 45405000 WRITING COORDINATES TO RESTART FILE AT STEP 45405000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45405000 -462.431 -251.107 166.699 -251.107 -120.257 1.24814 166.699 1.24814 -396.853 GPRESSURE: 45405000 -393.589 -106.105 38.3954 -137.337 -94.1058 -14.6906 239.705 59.9544 -403.139 PRESSAVG: 45405000 -8.85095 38.4767 22.2764 38.4767 -2.65547 -30.9621 22.2764 -30.9621 3.74537 GPRESSAVG: 45405000 -8.31772 37.2264 22.4799 35.8273 -2.08243 -30.5815 23.1106 -30.0773 3.19801 TIMING: 45405000 CPU: 38008.8, 0.0089379/step Wall: 38008.8, 0.0089379/step, 11.4082 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45405000 1841.2821 10409.8840 6880.1457 71.9476 -67530.7292 -815.1346 0.0000 0.0000 22131.2074 -27011.3969 312.7473 -49142.6043 -26845.8310 310.0656 -326.5139 -296.9445 311639.1804 -2.5870 -2.4007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45405000 WRITING VELOCITIES TO RESTART FILE AT STEP 45405000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 38013.4 LDB: ============== END OF LOAD BALANCING =============== 38013.4 LDB: =============== DONE WITH MIGRATION ================ 38013.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38013.8 LDB: Largest compute 280 load 0.038337 is 12.7% of average load 0.301716 LDB: Average compute 0.011399 is 3.8% of average load 0.301716 LDB: TIME 38013.8 LOAD: AVG 0.301716 MAX 0.325148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38013.8 LOAD: AVG 0.301716 MAX 0.325148 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38013.8 LOAD: AVG 0.301716 MAX 0.319713 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38013.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38013.8 PRESSURE: 45405500 161.56 -121.266 310.513 -121.266 -77.2422 114.369 310.513 114.369 -573.285 GPRESSURE: 45405500 292.402 -321.453 184.25 -117.884 -188 36.5679 361.343 278.271 -560.71 PRESSAVG: 45405500 21.1748 -4.93435 -13.5577 -4.93435 9.37494 44.0162 -13.5577 44.0162 -28.9666 GPRESSAVG: 45405500 23.3478 -3.38624 -16.5644 -5.24313 8.13147 44.2535 -15.0298 43.5128 -29.5846 TIMING: 45405500 CPU: 38013.2, 0.00892268/step Wall: 38013.2, 0.00892268/step, 11.3876 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45405500 1875.5733 10427.0987 6897.1873 79.3018 -67485.2296 -704.0730 0.0000 0.0000 22234.6500 -26675.4916 314.2091 -48910.1415 -26497.6553 311.6154 -162.9892 -152.1026 311423.4321 0.5277 0.6316 PRESSURE: 45406000 -209.771 176.949 -164.919 176.949 -23.963 -356.391 -164.919 -356.391 -300.065 GPRESSURE: 45406000 -203.148 202.467 -33.0977 209.77 -146.435 -304.657 -323.261 -332.292 -248.613 PRESSAVG: 45406000 38.4985 -11.7162 -13.7071 -11.7162 -35.7009 -61.6772 -13.7071 -61.6772 -16.315 GPRESSAVG: 45406000 38.5587 -12.1982 -11.5624 -11.5641 -35.648 -61.512 -12.0517 -62.6825 -17.8491 TIMING: 45406000 CPU: 38017.7, 0.0088629/step Wall: 38017.7, 0.0088629/step, 11.31 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45406000 1881.1849 10461.7394 6824.6965 85.9990 -67585.1474 -686.0176 0.0000 0.0000 21983.0948 -27034.4504 310.6542 -49017.5453 -26857.3660 312.2652 -177.9329 -199.3986 311832.1246 -4.5058 -4.9795 PRESSURE: 45406500 514.828 125.195 376.247 125.195 -65.6626 180.113 376.247 180.113 -828.166 GPRESSURE: 45406500 287.319 265.472 398.032 18.9773 113.37 97.5592 285.611 107.063 -695.985 PRESSAVG: 45406500 -5.05232 -36.2018 17.7659 -36.2018 1.0662 -38.7328 17.7659 -38.7328 11.8221 GPRESSAVG: 45406500 -4.05977 -37.9947 15.198 -35.401 1.88196 -38.9631 18.1939 -35.9035 12.3252 TIMING: 45406500 CPU: 38022.1, 0.00886547/step Wall: 38022.1, 0.00886547/step, 11.3121 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45406500 1937.3015 10347.3616 6914.3612 93.9958 -68031.7176 -500.1679 0.0000 0.0000 21830.5168 -27408.3487 308.4981 -49238.8655 -27245.5316 309.9008 -126.3335 -98.4320 310694.8080 2.6120 3.3825 LDB: ============= START OF LOAD BALANCING ============== 38027.6 LDB: ============== END OF LOAD BALANCING =============== 38027.6 LDB: =============== DONE WITH MIGRATION ================ 38027.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38027.9 LDB: Largest compute 280 load 0.039696 is 13.1% of average load 0.302594 LDB: Average compute 0.011393 is 3.8% of average load 0.302594 LDB: TIME 38028 LOAD: AVG 0.302594 MAX 0.324575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38028 LOAD: AVG 0.302594 MAX 0.324575 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38028 LOAD: AVG 0.302594 MAX 0.320404 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38028 LDB: =============== DONE WITH MIGRATION ================ 38028 Info: useSync: 1 useProxySync: 0 PRESSURE: 45407000 2.80953 -110.059 -75.0921 -110.059 -336.13 -163.184 -75.0921 -163.184 94.6373 GPRESSURE: 45407000 -18.1102 -114.514 -166.26 -141.573 -276.141 -117.667 -90.0625 -240.446 123.715 PRESSAVG: 45407000 41.7907 -22.746 -8.0391 -22.746 23.79 -15.5518 -8.0391 -15.5518 21.2113 GPRESSAVG: 45407000 42.69 -20.7258 -9.12296 -20.909 24.2328 -15.1416 -8.91436 -17.1176 20.2537 TIMING: 45407000 CPU: 38026.6, 0.00889991/step Wall: 38026.6, 0.00889991/step, 11.3548 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45407000 1878.3975 10332.0055 6837.1473 75.5474 -67569.8507 -786.5662 0.0000 0.0000 22175.7708 -27057.5484 313.3770 -49233.3192 -26868.2511 310.5652 -79.5610 -56.8454 311706.0503 28.9307 29.0588 PRESSURE: 45407500 -244.313 277.693 374.894 277.693 -249.389 204.232 374.894 204.232 -391.036 GPRESSURE: 45407500 -187.4 206.829 253.058 114.347 -365.692 -53.2836 441.914 227.242 -300.652 PRESSAVG: 45407500 14.88 -37.1288 30.8149 -37.1288 0.520165 -10.1564 30.8149 -10.1564 19.2037 GPRESSAVG: 45407500 15.9791 -38.7143 31.5715 -35.6141 -0.0002418 -10.1567 29.3161 -10.5572 20.602 TIMING: 45407500 CPU: 38031, 0.00891034/step Wall: 38031, 0.00891034/step, 11.3669 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45407500 1829.7803 10349.2456 6894.9614 77.4729 -67342.2701 -919.3865 0.0000 0.0000 21988.6962 -27121.5002 310.7334 -49110.1964 -26949.6248 311.0297 -294.9125 -284.5815 311718.8876 11.5346 12.1936 PRESSURE: 45408000 -47.833 -306.364 -323.37 -306.364 -323.626 -435.661 -323.37 -435.661 284.753 GPRESSURE: 45408000 9.50859 -166.047 -303.437 -388.758 -388.018 -307.021 -375.1 -308.284 306.268 PRESSAVG: 45408000 -80.1557 -34.1669 1.27253 -34.1669 68.5047 -50.7599 1.27253 -50.7599 -11.9774 GPRESSAVG: 45408000 -79.1309 -33.4119 2.67991 -34.4616 68.289 -48.5444 0.477086 -49.4118 -10.158 TIMING: 45408000 CPU: 38035.5, 0.0088778/step Wall: 38035.5, 0.0088778/step, 11.3241 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45408000 1813.2730 10225.7921 6836.8101 84.7722 -67555.5640 -610.5163 0.0000 0.0000 22028.0321 -27177.4009 311.2892 -49205.4330 -27005.2057 310.2847 -28.9023 -24.0804 311415.9280 -7.8761 -7.0000 PRESSURE: 45408500 238.551 56.5946 -517.969 56.5946 348.725 94.3115 -517.969 94.3115 572.338 GPRESSURE: 45408500 227.356 -18.3894 -511.413 -111.036 405.214 93.5304 -509.98 105.844 550.319 PRESSAVG: 45408500 -14.8332 -13.783 24.3504 -13.783 -73.1553 -0.337985 24.3504 -0.337985 -6.31812 GPRESSAVG: 45408500 -15.2835 -15.3365 23.6004 -13.0212 -73.2417 -1.2563 24.4466 -1.72041 -7.04478 TIMING: 45408500 CPU: 38039.9, 0.0088637/step Wall: 38039.9, 0.0088637/step, 11.3049 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45408500 1824.7230 10289.7405 6891.8221 82.2465 -67744.1340 -537.3733 0.0000 0.0000 22042.5784 -27150.3967 311.4948 -49192.9751 -26984.1783 309.6559 386.5379 394.2965 311661.5684 -31.4355 -31.8567 LDB: ============= START OF LOAD BALANCING ============== 38041.8 LDB: ============== END OF LOAD BALANCING =============== 38041.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38041.8 LDB: ============= START OF LOAD BALANCING ============== 38042.2 LDB: Largest compute 2547 load 0.039545 is 13.2% of average load 0.299598 LDB: Average compute 0.011315 is 3.8% of average load 0.299598 LDB: TIME 38042.2 LOAD: AVG 0.299598 MAX 0.323266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38042.2 LOAD: AVG 0.299598 MAX 0.323266 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38042.2 LOAD: AVG 0.299598 MAX 0.317247 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38042.2 LDB: =============== DONE WITH MIGRATION ================ 38042.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45409000 289.294 -503.573 -202.372 -503.573 121.566 93.2724 -202.372 93.2724 663.255 GPRESSURE: 45409000 386.333 -483.262 -247.815 -565.671 262.603 117.424 -52.7166 -56.7698 588.273 PRESSAVG: 45409000 -11.7229 -28.2692 -14.2271 -28.2692 -47.851 -33.7478 -14.2271 -33.7478 21.8114 GPRESSAVG: 45409000 -9.80712 -30.0805 -14.7676 -26.6902 -48.2256 -34.2874 -12.71 -32.4584 20.2446 TIMING: 45409000 CPU: 38044.4, 0.00895477/step Wall: 38044.4, 0.00895477/step, 11.4198 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45409000 1852.9150 10219.5237 6894.3614 77.5644 -67690.5830 -535.1411 0.0000 0.0000 21871.0380 -27310.3216 309.0707 -49181.3596 -27133.2673 309.1797 358.0383 412.4030 311880.2676 -12.5875 -12.5960 PRESSURE: 45409500 418.668 -39.3971 -167.94 -39.3971 -68.5863 -254.475 -167.94 -254.475 700.333 GPRESSURE: 45409500 507.488 -137.564 -270.552 -46.261 4.66286 -364.77 -50.5125 -237.051 616.461 PRESSAVG: 45409500 42.8768 -33.9145 -65.1098 -33.9145 -9.73204 -28.5332 -65.1098 -28.5332 28.4395 GPRESSAVG: 45409500 42.0737 -31.4344 -64.4778 -33.8442 -7.40993 -29.2185 -64.7181 -29.1454 27.7897 TIMING: 45409500 CPU: 38048.8, 0.00894007/step Wall: 38048.8, 0.00894007/step, 11.3998 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45409500 1905.9848 10317.1510 6851.8492 85.7318 -67842.7241 -409.9281 0.0000 0.0000 22037.4120 -27054.5234 311.4218 -49091.9354 -26882.3590 310.2602 350.1382 376.2037 311152.1381 20.5281 20.8178 WRITING COORDINATES TO DCD FILE AT STEP 45410000 WRITING COORDINATES TO RESTART FILE AT STEP 45410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45410000 284.922 14.498 -379.652 14.498 584.717 -177.911 -379.652 -177.911 659.476 GPRESSURE: 45410000 481.94 -133.261 -138.541 129.817 410.002 -282.663 -378.898 -304.256 642.456 PRESSAVG: 45410000 73.748 -32.931 -6.76499 -32.931 -28.0588 -47.87 -6.76499 -47.87 -24.1261 GPRESSAVG: 45410000 73.573 -32.7083 -6.39624 -33.6074 -27.9165 -48.4081 -6.46744 -48.826 -24.8564 TIMING: 45410000 CPU: 38053.3, 0.00894198/step Wall: 38053.3, 0.00894198/step, 11.401 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45410000 1894.7426 10171.4667 6841.3315 82.1932 -67638.6861 -469.5718 0.0000 0.0000 21988.9893 -27129.5345 310.7375 -49118.5238 -26952.4690 310.6667 509.7051 511.4658 310978.6052 7.1877 6.9334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45410000 LDB: ============= START OF LOAD BALANCING ============== 38056.1 LDB: ============== END OF LOAD BALANCING =============== 38056.1 LDB: =============== DONE WITH MIGRATION ================ 38056.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38056.5 LDB: Largest compute 280 load 0.041099 is 13.7% of average load 0.300840 LDB: Average compute 0.011330 is 3.8% of average load 0.300840 LDB: TIME 38056.5 LOAD: AVG 0.30084 MAX 0.327825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38056.5 LOAD: AVG 0.30084 MAX 0.327825 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38056.5 LOAD: AVG 0.30084 MAX 0.318579 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38056.5 LDB: =============== DONE WITH MIGRATION ================ 38056.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45410500 283.07 -213.079 -107.375 -213.079 -475.654 -282.929 -107.375 -282.929 129.909 GPRESSURE: 45410500 250.88 -84.9118 189.182 -33.6748 -522.891 -339.823 34.8306 -121.138 247.262 PRESSAVG: 45410500 40.1719 0.820082 31.294 0.820082 -18.9722 -25.5854 31.294 -25.5854 -12.361 GPRESSAVG: 45410500 39.6346 -0.930632 33.0971 2.44086 -18.9069 -25.338 31.6374 -24.7105 -12.2236 TIMING: 45410500 CPU: 38057.8, 0.00897789/step Wall: 38057.8, 0.00897789/step, 11.4456 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45410500 1858.6174 10470.9204 6854.1401 88.4615 -67538.3818 -715.9611 0.0000 0.0000 22022.8348 -26959.3688 311.2158 -48982.2036 -26801.7472 310.9622 -20.8918 -8.2497 311190.9006 2.9462 2.8347 PRESSURE: 45411000 -113.67 -15.2649 -200.458 -15.2649 444.033 -62.1627 -200.458 -62.1627 794.872 GPRESSURE: 45411000 -73.1825 83.2261 -244.411 117.271 472.672 -204.45 -60.2505 -232.233 720.249 PRESSAVG: 45411000 5.24363 -12.3111 27.922 -12.3111 14.1418 26.5361 27.922 26.5361 -4.08021 GPRESSAVG: 45411000 3.62706 -13.1005 27.1087 -12.13 13.7159 25.7315 25.9161 22.9948 -4.40093 TIMING: 45411000 CPU: 38062.2, 0.00887692/step Wall: 38062.2, 0.00887692/step, 11.3156 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45411000 1835.6630 10421.8928 6838.2501 87.5745 -67624.2992 -763.8564 0.0000 0.0000 22076.9964 -27127.7788 311.9812 -49204.7751 -26962.6444 312.0007 375.0781 373.2463 309852.3959 5.1017 4.3140 PRESSURE: 45411500 7.44282 250.658 569.558 250.658 -783.612 113.9 569.558 113.9 -48.2008 GPRESSURE: 45411500 -92.5143 261.666 454.122 366.519 -481.277 195.839 522.044 70.8352 -91.6577 PRESSAVG: 45411500 0.202664 4.2196 -51.9092 4.2196 -4.47522 12.9938 -51.9092 12.9938 4.20687 GPRESSAVG: 45411500 0.175645 7.20842 -50.6785 2.21282 -5.82386 11.3347 -51.0473 14.4705 2.98817 TIMING: 45411500 CPU: 38066.7, 0.00891919/step Wall: 38066.7, 0.00891919/step, 11.3682 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45411500 1894.0929 10458.1226 6881.5047 85.1003 -67806.8530 -654.4901 0.0000 0.0000 21837.0146 -27305.5079 308.5899 -49142.5224 -27144.2931 310.2055 -274.7898 -221.8163 310848.3108 -0.0219 -0.8867 LDB: ============= START OF LOAD BALANCING ============== 38070.4 LDB: ============== END OF LOAD BALANCING =============== 38070.4 LDB: =============== DONE WITH MIGRATION ================ 38070.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38070.8 LDB: Largest compute 2535 load 0.038434 is 12.8% of average load 0.300952 LDB: Average compute 0.011337 is 3.8% of average load 0.300952 LDB: TIME 38070.8 LOAD: AVG 0.300952 MAX 0.324457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38070.8 LOAD: AVG 0.300952 MAX 0.324457 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38070.8 LOAD: AVG 0.300952 MAX 0.318501 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38070.8 LDB: =============== DONE WITH MIGRATION ================ 38070.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45412000 268.324 -193.049 53.4123 -193.049 219.792 77.383 53.4123 77.383 102.291 GPRESSURE: 45412000 310.722 -224.929 28.3739 -35.2861 379.344 -58.4428 -33.7932 202.974 -21.8363 PRESSAVG: 45412000 22.7701 7.03569 39.4219 7.03569 -39.9983 -46.5212 39.4219 -46.5212 0.00608114 GPRESSAVG: 45412000 21.6684 7.50987 41.3704 8.70945 -41.5785 -45.1256 39.3895 -47.148 -0.407598 TIMING: 45412000 CPU: 38071.1, 0.0088707/step Wall: 38071.1, 0.0088707/step, 11.3052 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45412000 1910.6182 10509.2486 6836.0942 85.6043 -67965.5342 -542.5483 0.0000 0.0000 22003.1350 -27163.3821 310.9374 -49166.5171 -27000.5568 310.4019 196.8022 222.7432 310390.3198 -5.7407 -6.7725 PRESSURE: 45412500 -759.815 180.283 250.914 180.283 72.1315 -566.527 250.914 -566.527 -333.353 GPRESSURE: 45412500 -611.731 234.704 239.989 127.835 80.8241 -576.758 70.1047 -319.174 -455.017 PRESSAVG: 45412500 -37.2077 13.7082 -9.52358 13.7082 31.5416 -52.4654 -9.52358 -52.4654 2.11507 GPRESSAVG: 45412500 -37.76 15.1408 -10.7016 16.0893 32.0789 -53.6445 -10.1462 -53.1884 1.73246 TIMING: 45412500 CPU: 38075.6, 0.00885913/step Wall: 38075.6, 0.00885913/step, 11.2892 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45412500 1880.7364 10324.1516 6842.1475 81.0297 -67763.9579 -592.4523 0.0000 0.0000 21863.8609 -27364.4840 308.9693 -49228.3449 -27199.5849 310.0272 -340.3457 -328.6411 312227.7842 -1.1837 -1.3162 PRESSURE: 45413000 16.3179 269.378 81.5162 269.378 -706.1 273.607 81.5162 273.607 -518.014 GPRESSURE: 45413000 -143.941 389.376 -17.2514 217.98 -748.165 178.635 304.853 140.633 -290.168 PRESSAVG: 45413000 -39.188 -75.9262 -2.13139 -75.9262 -6.13184 -66.3333 -2.13139 -66.3333 4.59011 GPRESSAVG: 45413000 -40.6689 -75.3702 -3.32222 -75.7532 -6.91658 -66.9954 -0.672201 -64.2437 4.5616 TIMING: 45413000 CPU: 38080, 0.00886307/step Wall: 38080, 0.00886307/step, 11.293 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45413000 1920.9365 10311.5352 6830.9422 82.6999 -67640.6501 -790.2490 0.0000 0.0000 21927.6253 -27357.1600 309.8703 -49284.7853 -27191.4468 309.6791 -402.5987 -394.0915 311300.2185 -13.5766 -14.3413 LDB: ============= START OF LOAD BALANCING ============== 38084.6 LDB: ============== END OF LOAD BALANCING =============== 38084.6 LDB: =============== DONE WITH MIGRATION ================ 38084.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38085 LDB: Largest compute 113 load 0.037797 is 12.5% of average load 0.302078 LDB: Average compute 0.011412 is 3.8% of average load 0.302078 LDB: TIME 38085 LOAD: AVG 0.302078 MAX 0.32271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38085 LOAD: AVG 0.302078 MAX 0.32271 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38085 LOAD: AVG 0.302078 MAX 0.320125 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38085 LDB: =============== DONE WITH MIGRATION ================ 38085 Info: useSync: 1 useProxySync: 0 PRESSURE: 45413500 -918.525 262.776 289.444 262.776 -901.183 331.1 289.444 331.1 -266.784 GPRESSURE: 45413500 -701.607 387.167 364.824 378.962 -837.147 355.874 206.735 175.144 -432.557 PRESSAVG: 45413500 -30.0472 -57.4102 19.6187 -57.4102 -29.4306 -35.703 19.6187 -35.703 -4.28139 GPRESSAVG: 45413500 -30.7288 -57.2207 20.2593 -56.2895 -30.4557 -35.3725 19.1534 -36.3462 -3.6591 TIMING: 45413500 CPU: 38084.5, 0.00895521/step Wall: 38084.5, 0.00895521/step, 11.4092 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45413500 1830.3581 10260.5431 6865.7162 94.7458 -67344.9978 -997.7558 0.0000 0.0000 21928.8367 -27362.5537 309.8875 -49291.3904 -27195.3599 309.8672 -695.4974 -657.1038 310780.4317 -21.2531 -21.6145 PRESSURE: 45414000 215.56 -26.4993 -128.538 -26.4993 -504.351 -78.5165 -128.538 -78.5165 400.587 GPRESSURE: 45414000 151.103 94.1417 -5.30761 7.22557 -372.063 31.1224 -130.001 -204.249 417.726 PRESSAVG: 45414000 19.6682 -43.439 75.2085 -43.439 47.6207 -53.0603 75.2085 -53.0603 0.503812 GPRESSAVG: 45414000 20.4145 -45.4376 74.1744 -43.8049 46.8319 -53.4578 74.1978 -56.4697 1.31679 TIMING: 45414000 CPU: 38088.9, 0.00895068/step Wall: 38088.9, 0.00895068/step, 11.4022 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45414000 1845.0642 10280.4139 6849.1876 83.5823 -67436.1115 -815.9199 0.0000 0.0000 21953.6787 -27240.1046 310.2385 -49193.7833 -27078.1236 309.7329 37.2656 65.5889 311311.8930 22.5976 22.8544 PRESSURE: 45414500 339.459 -11.914 196.327 -11.914 -315.866 126.549 196.327 126.549 -374.34 GPRESSURE: 45414500 217.235 160.494 239.525 -114.83 -51.5978 124.211 85.5274 128.544 -447.432 PRESSAVG: 45414500 16.4587 62.544 -22.591 62.544 11.7734 -19.7579 -22.591 -19.7579 -30.4388 GPRESSAVG: 45414500 14.7538 62.7913 -20.674 61.8784 12.1502 -17.409 -24.5917 -18.7462 -30.5818 TIMING: 45414500 CPU: 38093.4, 0.00896011/step Wall: 38093.4, 0.00896011/step, 11.4129 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45414500 1870.2051 10301.8795 6814.2466 77.7406 -67767.8173 -698.5160 0.0000 0.0000 21713.6740 -27688.5876 306.8469 -49402.2615 -27519.9245 309.1570 -116.9158 -93.9314 310882.4047 -0.7356 -1.2260 LDB: ============= START OF LOAD BALANCING ============== 38099 LDB: ============== END OF LOAD BALANCING =============== 38099 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38099 LDB: ============= START OF LOAD BALANCING ============== 38099.3 LDB: Largest compute 280 load 0.038223 is 12.7% of average load 0.301636 LDB: Average compute 0.011426 is 3.8% of average load 0.301636 LDB: TIME 38099.3 LOAD: AVG 0.301636 MAX 0.327308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38099.4 LOAD: AVG 0.301636 MAX 0.327308 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38099.4 LOAD: AVG 0.301636 MAX 0.319525 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38099.4 LDB: =============== DONE WITH MIGRATION ================ 38099.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45415000 WRITING COORDINATES TO RESTART FILE AT STEP 45415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45415000 48.7733 -193.086 -266.791 -193.086 -340.585 135.602 -266.791 135.602 59.4037 GPRESSURE: 45415000 23.3918 -80.7596 -227.22 -119.717 -288.82 71.3772 -89.4837 132.362 160.311 PRESSAVG: 45415000 0.0199955 36.7478 -39.1545 36.7478 -11.6217 -17.4441 -39.1545 -17.4441 -5.88838 GPRESSAVG: 45415000 -0.842724 37.4683 -40.1229 37.5069 -12.2766 -16.9239 -38.0099 -18.0487 -6.08729 TIMING: 45415000 CPU: 38098, 0.00908281/step Wall: 38098, 0.00908281/step, 11.568 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45415000 1910.8030 10173.9608 6887.7782 82.5271 -67910.6498 -572.2201 0.0000 0.0000 21779.3509 -27648.4498 307.7750 -49427.8007 -27478.7887 308.2812 -77.4695 -35.0391 309768.5804 -5.8300 -6.4022 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45415000 PRESSURE: 45415500 -526.713 -170.844 -353.652 -170.844 -347.024 224.83 -353.652 224.83 -477.24 GPRESSURE: 45415500 -371.043 -323.982 -494.908 -129.8 -450.968 135.617 -19.7243 57.8677 -494.758 PRESSAVG: 45415500 26.541 17.509 -17.7987 17.509 63.5748 6.81645 -17.7987 6.81645 17.2034 GPRESSAVG: 45415500 25.5634 17.5824 -15.4304 17.2224 63.0736 5.70826 -18.1037 7.584 17.8048 TIMING: 45415500 CPU: 38102.4, 0.00897845/step Wall: 38102.4, 0.00897845/step, 11.4338 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45415500 1897.9266 10211.0454 6872.9298 88.7211 -67737.3494 -753.5498 0.0000 0.0000 21940.2191 -27480.0572 310.0483 -49420.2763 -27304.4815 308.8297 -450.3261 -438.9227 311150.1182 35.7730 35.4806 PRESSURE: 45416000 437.811 -189.969 -44.937 -189.969 260.114 425.503 -44.937 425.503 -171.607 GPRESSURE: 45416000 386.869 -198.436 -155.094 -225.018 385.946 420.971 164.294 340.409 -195.672 PRESSAVG: 45416000 -24.5814 7.47072 -35.7981 7.47072 39.5075 -7.7709 -35.7981 -7.7709 -9.65489 GPRESSAVG: 45416000 -24.0865 6.9553 -35.1718 5.28077 37.8045 -8.03714 -39.0226 -9.04376 -11.2949 TIMING: 45416000 CPU: 38106.9, 0.00888547/step Wall: 38106.9, 0.00888547/step, 11.3142 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45416000 1840.3423 10353.1189 6866.4438 86.5678 -67651.9625 -677.4351 0.0000 0.0000 21912.3829 -27270.5420 309.6549 -49182.9249 -27083.1923 309.8085 175.4392 192.3809 311131.3651 1.7571 0.8077 PRESSURE: 45416500 340.766 -62.7456 527.724 -62.7456 -126.997 306.003 527.724 306.003 772.365 GPRESSURE: 45416500 239.717 -15.2731 564.573 23.1123 -7.71696 344.918 383.16 95.1656 798.733 PRESSAVG: 45416500 36.5122 -29.8126 26.3909 -29.8126 -17.1256 28.988 26.3909 28.988 -10.558 GPRESSAVG: 45416500 32.1766 -30.5645 25.9916 -28.9041 -18.0579 28.8735 26.9635 33.9406 -9.1347 TIMING: 45416500 CPU: 38111.3, 0.00890073/step Wall: 38111.3, 0.00890073/step, 11.3324 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45416500 1861.2540 10318.7568 6859.3566 83.4907 -67918.1903 -403.3718 0.0000 0.0000 21894.1260 -27304.5781 309.3969 -49198.7041 -27131.2646 309.4433 328.7114 343.5779 311350.5119 2.9429 1.6613 LDB: ============= START OF LOAD BALANCING ============== 38113.3 LDB: ============== END OF LOAD BALANCING =============== 38113.3 LDB: =============== DONE WITH MIGRATION ================ 38113.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38113.7 LDB: Largest compute 280 load 0.038548 is 12.8% of average load 0.300596 LDB: Average compute 0.011356 is 3.8% of average load 0.300596 LDB: TIME 38113.7 LOAD: AVG 0.300596 MAX 0.322955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38113.7 LOAD: AVG 0.300596 MAX 0.322955 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38113.7 LOAD: AVG 0.300596 MAX 0.31801 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38113.7 LDB: =============== DONE WITH MIGRATION ================ 38113.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45417000 -268.315 185.986 -88.4133 185.986 -770.255 20.2184 -88.4133 20.2184 -9.52062 GPRESSURE: 45417000 -432.525 410.068 -53.9447 97.2351 -651.883 -31.2418 -53.8379 -125.711 59.9963 PRESSAVG: 45417000 43.8055 -10.693 -2.50038 -10.693 -38.5314 23.6505 -2.50038 23.6505 36.8732 GPRESSAVG: 45417000 43.638 -11.1733 -4.60527 -12.5987 -40.9631 24.6634 -1.10177 23.2871 37.7331 TIMING: 45417000 CPU: 38115.8, 0.00895556/step Wall: 38115.8, 0.00895556/step, 11.4009 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45417000 1917.5407 10354.0588 6847.0630 75.4575 -67504.0554 -805.5021 0.0000 0.0000 22027.5492 -27087.8884 311.2824 -49115.4375 -26917.8662 311.0072 -349.3636 -341.4708 311434.5274 14.0491 13.4694 PRESSURE: 45417500 -196.136 -289.466 -113.188 -289.466 657.527 150.213 -113.188 150.213 -478.969 GPRESSURE: 45417500 -161.131 -373.851 -146.032 -262.034 475.15 184.365 -230.516 99.7409 -277.99 PRESSAVG: 45417500 16.9042 -35.9656 30.9432 -35.9656 -0.796059 34.9925 30.9432 34.9925 39.2325 GPRESSAVG: 45417500 18.6031 -35.968 30.408 -36.1471 -1.42518 34.8743 30.9241 36.0818 38.0986 TIMING: 45417500 CPU: 38120.3, 0.00887125/step Wall: 38120.3, 0.00887125/step, 11.2924 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45417500 1889.9141 10338.1088 6873.0361 82.8504 -67922.8293 -499.7948 0.0000 0.0000 21858.5320 -27380.1828 308.8940 -49238.7147 -27211.7413 310.8673 -5.8595 12.0096 309474.2376 18.4469 18.4255 PRESSURE: 45418000 244.106 -600.894 -134.567 -600.894 -270.125 -35.1592 -134.567 -35.1592 1128.09 GPRESSURE: 45418000 376.006 -361.114 -80.6753 -350.315 -135.036 -55.2544 -124.597 143.434 920.662 PRESSAVG: 45418000 -56.3696 -39.2676 -35.846 -39.2676 2.12252 92.1348 -35.846 92.1348 -5.12187 GPRESSAVG: 45418000 -55.5448 -37.216 -34.52 -39.0064 1.20517 92.1778 -37.5898 93.7552 -4.12282 TIMING: 45418000 CPU: 38124.7, 0.00889082/step Wall: 38124.7, 0.00889081/step, 11.316 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45418000 1845.5033 10198.9080 6872.0698 91.9642 -67783.5903 -670.7331 0.0000 0.0000 21822.4132 -27623.4649 308.3835 -49445.8781 -27453.1229 309.4091 367.3563 387.2104 310010.3786 -19.7896 -19.4875 LDB: ============= START OF LOAD BALANCING ============== 38127.5 LDB: ============== END OF LOAD BALANCING =============== 38127.5 LDB: =============== DONE WITH MIGRATION ================ 38127.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38127.9 LDB: Largest compute 113 load 0.038431 is 12.7% of average load 0.302128 LDB: Average compute 0.011410 is 3.8% of average load 0.302128 LDB: TIME 38127.9 LOAD: AVG 0.302128 MAX 0.324281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38127.9 LOAD: AVG 0.302128 MAX 0.324281 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38127.9 LOAD: AVG 0.302128 MAX 0.319978 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38127.9 LDB: =============== DONE WITH MIGRATION ================ 38127.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45418500 -90.1755 189.126 176.59 189.126 -317.628 -110.15 176.59 -110.15 378.825 GPRESSURE: 45418500 -70.0518 417.326 202.201 297.708 -283.172 -222.76 -37.9006 -90.8237 350.985 PRESSAVG: 45418500 26.6054 24.5112 -14.1524 24.5112 -3.59442 12.8327 -14.1524 12.8327 12.9184 GPRESSAVG: 45418500 26.1135 26.8086 -14.7196 23.3757 -1.37941 13.868 -14.1901 11.7489 12.308 TIMING: 45418500 CPU: 38129.2, 0.00893899/step Wall: 38129.2, 0.00893899/step, 11.3761 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45418500 1942.2174 10408.8411 6853.9422 85.7280 -67538.2694 -827.8348 0.0000 0.0000 21960.3787 -27114.9969 310.3332 -49075.3755 -26940.3813 309.3266 -9.6595 -0.7464 310350.6782 11.9765 12.3474 PRESSURE: 45419000 57.2129 -301.73 185.575 -301.73 152.92 -171.213 185.575 -171.213 -745.658 GPRESSURE: 45419000 152.51 -273.791 110.526 -400.155 108.099 -159.045 207.148 -222.603 -700.671 PRESSAVG: 45419000 -0.049359 -17.5805 -31.7452 -17.5805 73.7044 21.7449 -31.7452 21.7449 4.06779 GPRESSAVG: 45419000 0.0823536 -18.322 -33.0205 -18.5967 72.9597 22.1386 -32.297 24.6347 4.86912 TIMING: 45419000 CPU: 38133.6, 0.00895598/step Wall: 38133.6, 0.00895598/step, 11.3965 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45419000 1864.9912 10348.9232 6847.2183 78.1764 -67854.8278 -594.3884 0.0000 0.0000 22094.6375 -27215.2697 312.2305 -49309.9072 -27032.6055 311.2568 -178.5085 -146.6875 311486.3989 25.9076 25.9704 PRESSURE: 45419500 -231.044 -166.583 -184.1 -166.583 190.515 -127.713 -184.1 -127.713 146.744 GPRESSURE: 45419500 -186.812 -160.286 8.95827 -244.596 212.915 -103.822 -306.75 -73.5452 141.054 PRESSAVG: 45419500 18.6714 -39.4475 69.2148 -39.4475 -4.03113 -39.4473 69.2148 -39.4473 10.7776 GPRESSAVG: 45419500 17.5427 -37.0037 68.7169 -40.2999 -2.18198 -38.4767 70.9755 -39.479 10.866 TIMING: 45419500 CPU: 38138.2, 0.00901864/step Wall: 38138.2, 0.00901864/step, 11.475 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45419500 1841.5628 10324.7565 6912.5874 77.9917 -67597.0568 -836.5532 0.0000 0.0000 22032.2325 -27244.4791 311.3486 -49276.7116 -27060.1318 310.5190 35.4050 55.7191 312746.7169 8.4726 8.7423 LDB: ============= START OF LOAD BALANCING ============== 38141.9 LDB: ============== END OF LOAD BALANCING =============== 38141.9 LDB: =============== DONE WITH MIGRATION ================ 38141.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38142.2 LDB: Largest compute 280 load 0.038206 is 12.7% of average load 0.300872 LDB: Average compute 0.011371 is 3.8% of average load 0.300872 LDB: TIME 38142.2 LOAD: AVG 0.300872 MAX 0.321764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38142.2 LOAD: AVG 0.300872 MAX 0.321764 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38142.2 LOAD: AVG 0.300872 MAX 0.318477 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38142.2 LDB: =============== DONE WITH MIGRATION ================ 38142.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45420000 WRITING COORDINATES TO RESTART FILE AT STEP 45420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45420000 254.32 99.5079 136.406 99.5079 -316.767 -154.216 136.406 -154.216 438.774 GPRESSURE: 45420000 118.111 240.879 145.048 54.2941 -161.832 -180.733 265.437 -179.464 495.23 PRESSAVG: 45420000 -69.93 -29.924 41.2658 -29.924 61.6357 1.30662 41.2658 1.30662 -14.1548 GPRESSAVG: 45420000 -68.4145 -29.5299 39.5376 -31.1035 60.7909 3.13119 41.843 1.21446 -14.1972 TIMING: 45420000 CPU: 38142.6, 0.00898102/step Wall: 38142.6, 0.00898101/step, 11.4258 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45420000 1925.0466 10517.1893 6879.9485 83.7405 -67704.4542 -555.6060 0.0000 0.0000 21959.3653 -26894.7699 310.3189 -48854.1352 -26724.3601 311.7910 125.4425 150.5028 310959.5683 -7.4830 -7.2736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45420000 PRESSURE: 45420500 -348.416 -105.669 27.1217 -105.669 -799.71 117.268 27.1217 117.268 -973.484 GPRESSURE: 45420500 -595.976 -207.813 -71.0583 -156.147 -557.844 183.408 33.976 235.744 -890.912 PRESSAVG: 45420500 -54.5007 -3.36842 39.2998 -3.36842 78.0695 -52.8254 39.2998 -52.8254 -6.16621 GPRESSAVG: 45420500 -54.7104 -4.63296 39.7727 -2.78298 77.8805 -52.2346 38.6291 -51.4075 -7.25493 TIMING: 45420500 CPU: 38147.1, 0.00890758/step Wall: 38147.1, 0.00890758/step, 11.3312 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45420500 1865.5085 10494.6131 6888.9286 77.9423 -67562.8493 -785.5296 0.0000 0.0000 21999.0755 -27022.3109 310.8800 -49021.3865 -26849.3346 310.9985 -707.2035 -681.5771 311264.8415 5.8009 5.3051 PRESSURE: 45421000 42.5621 112.64 231.919 112.64 429.104 154.291 231.919 154.291 -341.696 GPRESSURE: 45421000 124.358 -35.7031 232.649 115.188 405.227 -125.918 296.931 251.791 -360.461 PRESSAVG: 45421000 -14.407 13.4529 46.1823 13.4529 34.8808 23.9383 46.1823 23.9383 -20.063 GPRESSAVG: 45421000 -13.7243 13.7552 45.3421 13.4845 35.2028 21.9152 44.4059 23.3655 -18.8057 TIMING: 45421000 CPU: 38151.5, 0.00887767/step Wall: 38151.5, 0.00887767/step, 11.2919 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45421000 1897.1377 10332.2496 6882.0724 94.3971 -67743.8352 -549.6613 0.0000 0.0000 22042.9928 -27044.6469 311.5007 -49087.6397 -26869.1015 310.5777 43.3232 56.3746 309723.4380 0.1370 0.8909 LDB: ============= START OF LOAD BALANCING ============== 38156.2 LDB: ============== END OF LOAD BALANCING =============== 38156.2 LDB: =============== DONE WITH MIGRATION ================ 38156.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38156.5 LDB: Largest compute 280 load 0.041631 is 13.9% of average load 0.300247 LDB: Average compute 0.011356 is 3.8% of average load 0.300247 LDB: TIME 38156.5 LOAD: AVG 0.300247 MAX 0.323286 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38156.5 LOAD: AVG 0.300247 MAX 0.323286 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38156.5 LOAD: AVG 0.300247 MAX 0.318146 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38156.5 LDB: =============== DONE WITH MIGRATION ================ 38156.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45421500 -46.8801 35.5868 -17.8036 35.5868 59.099 -108.525 -17.8036 -108.525 -28.465 GPRESSURE: 45421500 38.0025 12.5072 -92.3628 61.3636 201.261 -352.823 51.8214 -110.434 -129.971 PRESSAVG: 45421500 -67.2289 9.883 38.6677 9.883 79.7876 -32.3681 38.6677 -32.3681 -24.8995 GPRESSAVG: 45421500 -66.9414 11.2716 37.8632 10.8125 80.3343 -30.9269 41.5313 -33.0282 -26.9225 TIMING: 45421500 CPU: 38156, 0.00890664/step Wall: 38156, 0.00890664/step, 11.3275 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45421500 1873.0505 10349.0284 6838.5560 95.8245 -67860.6022 -576.4159 0.0000 0.0000 21933.1390 -27347.4198 309.9483 -49280.5587 -27182.2711 309.8455 -5.4154 36.4307 311246.0713 -4.1136 -4.5099 PRESSURE: 45422000 -11.0067 231.264 -445.917 231.264 326.854 -192.455 -445.917 -192.455 -155.528 GPRESSURE: 45422000 -192.869 243.452 -424.784 188.976 402.125 -266.501 -182.803 28.4668 -38.3858 PRESSAVG: 45422000 -78.8785 51.8024 -23.2643 51.8024 102.211 -8.74997 -23.2643 -8.74997 11.9003 GPRESSAVG: 45422000 -81.2985 50.6772 -24.7443 50.6126 102.329 -8.41957 -23.4047 -8.20433 12.0553 TIMING: 45422000 CPU: 38160.5, 0.00891418/step Wall: 38160.5, 0.00891418/step, 11.3359 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45422000 1829.9755 10422.1986 6830.2549 85.0566 -67683.1859 -797.4072 0.0000 0.0000 21966.4627 -27346.6450 310.4192 -49313.1076 -27179.5875 309.3853 53.4399 56.9568 310844.4122 11.7444 11.0286 PRESSURE: 45422500 -594.083 136.515 51.1527 136.515 497.95 -262.876 51.1527 -262.876 -370.749 GPRESSURE: 45422500 -602.837 140.998 -19.3475 56.3962 497.27 -277.048 223.616 -303.323 -248.462 PRESSAVG: 45422500 -66.341 -3.11884 23.5661 -3.11884 76.8775 -25.7291 23.5661 -25.7291 11.1719 GPRESSAVG: 45422500 -66.5466 -4.26746 23.533 -2.66152 77.0159 -26.8721 22.8799 -28.6113 9.98985 TIMING: 45422500 CPU: 38164.9, 0.00889425/step Wall: 38164.9, 0.00889425/step, 11.3093 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45422500 1917.2871 10462.8676 6780.9080 88.9477 -67687.2600 -706.1279 0.0000 0.0000 21935.6499 -27207.7276 309.9837 -49143.3776 -27034.8712 310.1073 -155.6274 -118.0095 310384.5871 7.2361 6.8197 LDB: ============= START OF LOAD BALANCING ============== 38170.4 LDB: ============== END OF LOAD BALANCING =============== 38170.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38170.4 LDB: ============= START OF LOAD BALANCING ============== 38170.8 LDB: Largest compute 280 load 0.037464 is 12.4% of average load 0.301580 LDB: Average compute 0.011403 is 3.8% of average load 0.301580 LDB: TIME 38170.8 LOAD: AVG 0.30158 MAX 0.327235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38170.8 LOAD: AVG 0.30158 MAX 0.327235 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38170.8 LOAD: AVG 0.30158 MAX 0.319525 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38170.8 LDB: =============== DONE WITH MIGRATION ================ 38170.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45423000 -515.108 127.809 -76.5529 127.809 191.011 -227.383 -76.5529 -227.383 -17.7252 GPRESSURE: 45423000 -414.507 -54.4163 19.2328 194.267 102.178 -246.901 151.368 -104.753 50.0333 PRESSAVG: 45423000 -27.4289 -48.8023 -5.88174 -48.8023 75.5243 -18.0856 -5.88174 -18.0856 8.6963 GPRESSAVG: 45423000 -26.3971 -49.1201 -4.99235 -48.6657 74.1392 -18.8007 -6.00295 -17.9299 10.4465 TIMING: 45423000 CPU: 38169.4, 0.00897927/step Wall: 38169.4, 0.00897927/step, 11.4161 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45423000 1872.5699 10318.5229 6839.2318 83.1263 -67917.7249 -540.0399 0.0000 0.0000 21901.4717 -27442.8421 309.5008 -49344.3138 -27272.5591 310.2007 -113.9408 -87.4321 310357.8640 18.9306 19.3962 PRESSURE: 45423500 858.038 168.544 -279.009 168.544 -378.658 79.2521 -279.009 79.2521 -444.322 GPRESSURE: 45423500 908.584 40.8085 -400.903 221.405 -203.819 190.276 -162.4 3.23649 -523.563 PRESSAVG: 45423500 -38.8135 10.3111 9.33933 10.3111 67.9764 11.8233 9.33933 11.8233 13.1465 GPRESSAVG: 45423500 -38.6538 10.7669 9.43668 8.09208 69.1264 11.6646 10.1287 11.8495 12.7808 TIMING: 45423500 CPU: 38173.8, 0.00890892/step Wall: 38173.8, 0.00890892/step, 11.3255 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45423500 1848.8376 10268.5829 6855.2878 93.2252 -67443.3881 -806.3083 0.0000 0.0000 21907.8329 -27275.9299 309.5906 -49183.7628 -27106.0515 309.5968 11.6859 60.4008 310983.6253 14.1031 14.4178 PRESSURE: 45424000 -600.339 -166.698 12.5414 -166.698 423.776 -152.825 12.5414 -152.825 -458.593 GPRESSURE: 45424000 -414.599 20.626 227.456 -78.0477 414.659 -76.535 -234.016 -21.2036 -508.243 PRESSAVG: 45424000 -32.8712 25.7854 -3.79923 25.7854 51.6623 -15.757 -3.79923 -15.757 -0.207141 GPRESSAVG: 45424000 -31.5685 25.5876 -3.68708 22.6316 52.1733 -16.8179 -4.59488 -15.2968 1.90016 TIMING: 45424000 CPU: 38178.3, 0.00892342/step Wall: 38178.3, 0.00892342/step, 11.3427 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45424000 1904.6334 10462.0981 6845.4314 87.3554 -67566.1627 -747.9479 0.0000 0.0000 21942.9422 -27071.6501 310.0868 -49014.5924 -26899.9579 309.8387 -211.7186 -169.3943 311213.4223 6.1947 7.5016 PRESSURE: 45424500 -623.262 -318.095 -371.172 -318.095 -287.939 -139.616 -371.172 -139.616 288.087 GPRESSURE: 45424500 -413.959 -331.323 -396.038 -529.972 -417.072 -142.594 -364.257 -305.059 295.943 PRESSAVG: 45424500 -65.268 28.4497 -23.2183 28.4497 56.3496 -3.01792 -23.2183 -3.01792 -16.4952 GPRESSAVG: 45424500 -63.9843 27.7565 -21.9611 32.1268 56.5602 -3.71542 -24.3578 -2.60936 -16.89 TIMING: 45424500 CPU: 38182.8, 0.00893348/step Wall: 38182.8, 0.00893348/step, 11.3542 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45424500 1843.7607 10322.7164 6882.3683 86.7005 -67992.3382 -500.1948 0.0000 0.0000 21972.1090 -27384.8782 310.4990 -49356.9872 -27206.8012 310.2174 -207.7049 -178.3626 310324.4470 -8.4712 -8.1047 LDB: ============= START OF LOAD BALANCING ============== 38184.7 LDB: ============== END OF LOAD BALANCING =============== 38184.7 LDB: =============== DONE WITH MIGRATION ================ 38184.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38185.1 LDB: Largest compute 280 load 0.036305 is 12.0% of average load 0.301499 LDB: Average compute 0.011382 is 3.8% of average load 0.301499 LDB: TIME 38185.1 LOAD: AVG 0.301499 MAX 0.326174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38185.1 LOAD: AVG 0.301499 MAX 0.326174 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38185.1 LOAD: AVG 0.301499 MAX 0.319578 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38185.1 LDB: =============== DONE WITH MIGRATION ================ 38185.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45425000 WRITING COORDINATES TO RESTART FILE AT STEP 45425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45425000 -62.968 -92.4789 190.104 -92.4789 250.537 195.504 190.104 195.504 492.606 GPRESSURE: 45425000 -40.7456 -33.8112 263.776 -93.3302 364.082 200.955 213.788 312.604 405.299 PRESSAVG: 45425000 -82.0356 -37.5934 -8.43357 -37.5934 45.1259 51.066 -8.43357 51.066 0.723838 GPRESSAVG: 45425000 -80.5777 -36.8167 -9.33923 -37.2723 46.8615 52.6915 -5.57572 51.5136 -0.124055 TIMING: 45425000 CPU: 38187.4, 0.00920998/step Wall: 38187.4, 0.00920998/step, 11.7043 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45425000 1926.2650 10490.7698 6849.5647 86.8264 -67853.3716 -734.2186 0.0000 0.0000 22156.3950 -27077.7693 313.1032 -49234.1643 -26901.0497 310.4892 226.7250 242.8783 308771.7934 -12.0620 -11.2801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45425000 PRESSURE: 45425500 -57.3949 -70.9537 -75.9509 -70.9537 404.509 212.26 -75.9509 212.26 1068.73 GPRESSURE: 45425500 -5.22318 -213.346 43.8274 50.3327 440.29 282.909 37.7463 270.295 974.781 PRESSAVG: 45425500 -18.4577 16.9642 -23.0795 16.9642 103.073 -15.7898 -23.0795 -15.7898 -2.13299 GPRESSAVG: 45425500 -19.5438 18.023 -24.0982 16.1874 102.195 -17.3034 -23.1387 -13.7729 -2.42271 TIMING: 45425500 CPU: 38191.8, 0.00890324/step Wall: 38191.8, 0.00890324/step, 11.3133 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45425500 1784.1184 10369.8896 6818.4304 84.4731 -67731.3271 -564.8830 0.0000 0.0000 21947.5894 -27291.7093 310.1525 -49239.2987 -27117.5255 311.2951 471.9475 469.9493 311121.4790 27.4940 26.7429 PRESSURE: 45426000 1.52688 238.399 -43.1728 238.399 -348.073 167.822 -43.1728 167.822 -136.686 GPRESSURE: 45426000 -0.00186845 233.742 135.42 181.573 -475.431 254.182 -91.4465 165.246 -5.01224 PRESSAVG: 45426000 -115.603 15.1563 26.536 15.1563 53.965 -1.90029 26.536 -1.90029 -19.9494 GPRESSAVG: 45426000 -113.511 14.1928 27.0323 15.8412 52.2781 -1.91677 28.4655 -3.22011 -17.1769 TIMING: 45426000 CPU: 38196.3, 0.00888902/step Wall: 38196.3, 0.00888902/step, 11.294 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45426000 1872.0699 10196.4207 6889.2983 71.3375 -68011.6051 -645.3064 0.0000 0.0000 22249.8050 -27377.9801 314.4232 -49627.7851 -27198.4587 309.0218 -161.0773 -160.1483 310463.1379 -27.1958 -26.1365 LDB: ============= START OF LOAD BALANCING ============== 38199.1 LDB: ============== END OF LOAD BALANCING =============== 38199.1 LDB: =============== DONE WITH MIGRATION ================ 38199.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38199.5 LDB: Largest compute 280 load 0.039032 is 12.9% of average load 0.302541 LDB: Average compute 0.011429 is 3.8% of average load 0.302541 LDB: TIME 38199.5 LOAD: AVG 0.302541 MAX 0.328178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38199.5 LOAD: AVG 0.302541 MAX 0.328178 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38199.5 LOAD: AVG 0.302541 MAX 0.319605 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38199.5 LDB: =============== DONE WITH MIGRATION ================ 38199.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45426500 -668.084 -285.744 239.834 -285.744 57.6075 -453.514 239.834 -453.514 461.427 GPRESSURE: 45426500 -593.956 -11.3239 273.375 -307.044 96.1969 -517.348 213.642 -436.628 455.93 PRESSAVG: 45426500 -60.3163 11.9511 -82.8381 11.9511 73.9779 -56.4729 -82.8381 -56.4729 9.43031 GPRESSAVG: 45426500 -60.3962 12.8975 -83.1975 11.3312 72.0327 -59.1849 -80.8635 -57.1764 9.98601 TIMING: 45426500 CPU: 38200.8, 0.00896322/step Wall: 38200.8, 0.00896322/step, 11.387 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45426500 1891.7448 10258.5536 6829.9223 78.6432 -68010.9211 -508.4401 0.0000 0.0000 21990.7689 -27469.7284 310.7627 -49460.4972 -27297.6015 309.2607 -49.6832 -13.9431 309927.8429 7.6973 7.2075 PRESSURE: 45427000 -148.469 -31.2105 110.811 -31.2105 -465.003 20.5247 110.811 20.5247 162.632 GPRESSURE: 45427000 -101.667 -6.93039 138.889 -75.3942 -304.324 -102.863 189.341 186.395 24.7824 PRESSAVG: 45427000 22.7433 -27.1086 11.5533 -27.1086 9.62352 -32.2206 11.5533 -32.2206 -9.03848 GPRESSAVG: 45427000 20.8433 -28.4918 11.2849 -24.4098 9.16154 -33.1088 7.36637 -31.293 -9.51775 TIMING: 45427000 CPU: 38205.2, 0.00891238/step Wall: 38205.2, 0.00891238/step, 11.3212 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45427000 1916.0788 10366.7189 6797.3625 86.9467 -67805.1206 -709.7158 0.0000 0.0000 21886.8478 -27460.8817 309.2941 -49347.7295 -27285.4874 308.9753 -150.2798 -127.0695 310841.7364 7.7761 6.8290 PRESSURE: 45427500 -120.567 167.185 148.33 167.185 236.084 623.644 148.33 623.644 -375.512 GPRESSURE: 45427500 -65.0039 162.926 155.876 16.0186 347.017 578.584 125.655 368.991 -420.655 PRESSAVG: 45427500 -2.12357 38.3667 -42.2789 38.3667 -27.5934 -47.3271 -42.2789 -47.3271 -14.6103 GPRESSAVG: 45427500 -0.936343 37.9257 -42.7992 37.6347 -27.5038 -46.6605 -44.7999 -50.1385 -16.0026 TIMING: 45427500 CPU: 38209.7, 0.00888619/step Wall: 38209.7, 0.00888619/step, 11.2867 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45427500 1842.0839 10320.5604 6830.6489 86.0621 -67644.2216 -755.4477 0.0000 0.0000 21832.8121 -27487.5020 308.5305 -49320.3140 -27324.0749 308.4475 -86.6650 -46.2138 310812.3356 -14.7758 -14.8143 LDB: ============= START OF LOAD BALANCING ============== 38213.4 LDB: ============== END OF LOAD BALANCING =============== 38213.4 LDB: =============== DONE WITH MIGRATION ================ 38213.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38213.7 LDB: Largest compute 114 load 0.038065 is 12.6% of average load 0.301379 LDB: Average compute 0.011396 is 3.8% of average load 0.301379 LDB: TIME 38213.7 LOAD: AVG 0.301379 MAX 0.327407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38213.8 LOAD: AVG 0.301379 MAX 0.327407 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38213.8 LOAD: AVG 0.301379 MAX 0.31942 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38213.8 LDB: =============== DONE WITH MIGRATION ================ 38213.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45428000 -54.5103 76.7556 122.93 76.7556 171.134 -12.4871 122.93 -12.4871 -184.832 GPRESSURE: 45428000 -124.221 -65.6758 148.492 237.94 179.142 225.886 212.665 -213.144 -69.7454 PRESSAVG: 45428000 15.58 -3.77909 -5.53581 -3.77909 -16.0789 -32.8342 -5.53581 -32.8342 9.37462 GPRESSAVG: 45428000 15.9451 -0.822285 -5.73817 -1.99209 -16.6583 -31.8635 -5.27859 -34.3563 10.9252 TIMING: 45428000 CPU: 38214.1, 0.00894883/step Wall: 38214.1, 0.00894883/step, 11.365 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45428000 1876.0204 10333.8486 6836.1395 81.2309 -68058.0559 -589.1255 0.0000 0.0000 22103.5953 -27416.3467 312.3571 -49519.9420 -27250.2411 309.9065 -22.7361 -4.9415 310979.2355 2.9586 3.4040 PRESSURE: 45428500 369.052 230.023 -86.6779 230.023 502.544 -144.647 -86.6779 -144.647 967.876 GPRESSURE: 45428500 628.89 121.772 88.7733 256.664 311.292 -98.7476 -370.539 -189.558 922.639 PRESSAVG: 45428500 -69.4698 -24.2599 -46.5677 -24.2599 48.3344 -94.221 -46.5677 -94.221 -1.86395 GPRESSAVG: 45428500 -70.2607 -23.758 -48.1695 -25.7755 50.5756 -96.4114 -46.686 -94.6381 -2.1961 TIMING: 45428500 CPU: 38218.6, 0.00891698/step Wall: 38218.6, 0.00891698/step, 11.3233 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45428500 1843.8520 10262.8518 6852.8154 83.7306 -68030.4920 -387.7520 0.0000 0.0000 21871.4522 -27503.5419 309.0765 -49374.9942 -27332.2736 310.2769 613.1573 620.9403 310718.0264 -7.6664 -7.2937 PRESSURE: 45429000 -10.7488 -296.051 -212.384 -296.051 440.584 -57.1778 -212.384 -57.1778 -203.94 GPRESSURE: 45429000 100.398 -147.612 -253.286 -374.136 417.211 -185.185 -180.373 95.8528 -262.842 PRESSAVG: 45429000 11.6271 6.4223 13.1932 6.4223 86.3919 11.908 13.1932 11.908 20.3626 GPRESSAVG: 45429000 11.8016 5.84886 13.9775 7.58521 86.5437 11.4301 12.2449 12.365 22.311 TIMING: 45429000 CPU: 38223, 0.00889032/step Wall: 38223, 0.00889032/step, 11.2882 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45429000 1809.6204 10330.6016 6899.4441 84.6750 -67887.3721 -416.6422 0.0000 0.0000 21808.3576 -27371.3156 308.1849 -49179.6732 -27203.1331 310.2850 75.2982 84.9224 311287.6059 39.4605 40.2188 LDB: ============= START OF LOAD BALANCING ============== 38227.6 LDB: ============== END OF LOAD BALANCING =============== 38227.6 LDB: =============== DONE WITH MIGRATION ================ 38227.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38228 LDB: Largest compute 280 load 0.038666 is 12.8% of average load 0.301262 LDB: Average compute 0.011341 is 3.8% of average load 0.301262 LDB: TIME 38228 LOAD: AVG 0.301262 MAX 0.32848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38228 LOAD: AVG 0.301262 MAX 0.32848 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38228 LOAD: AVG 0.301262 MAX 0.319241 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38228 LDB: =============== DONE WITH MIGRATION ================ 38228 Info: useSync: 1 useProxySync: 0 PRESSURE: 45429500 141.023 33.7233 -144.703 33.7233 260.319 -64.7239 -144.703 -64.7239 514.134 GPRESSURE: 45429500 55.0184 38.7744 -200.849 -107.672 261.306 12.9234 -146.185 233.886 620.7 PRESSAVG: 45429500 -27.4775 -69.5612 -51.7018 -69.5612 32.2883 -16.7737 -51.7018 -16.7737 17.5671 GPRESSAVG: 45429500 -25.0911 -66.7734 -51.6849 -69.7765 31.9763 -16.7979 -50.2707 -18.6433 15.64 TIMING: 45429500 CPU: 38227.5, 0.00886443/step Wall: 38227.5, 0.00886443/step, 11.2541 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45429500 1783.6925 10276.7724 6873.7858 74.9912 -67946.4052 -536.1356 0.0000 0.0000 21851.1766 -27622.1223 308.7900 -49473.2989 -27453.8329 309.2420 305.1587 312.3414 310469.8750 7.4593 7.5084 WRITING COORDINATES TO DCD FILE AT STEP 45430000 WRITING COORDINATES TO RESTART FILE AT STEP 45430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45430000 -297.803 329.01 -20.1088 329.01 -308.392 367.013 -20.1088 367.013 -20.4098 GPRESSURE: 45430000 -458.791 131.948 -180.968 249.486 -112.668 358.727 108.459 472.101 29.2354 PRESSAVG: 45430000 -118.45 -19.9073 -29.882 -19.9073 97.7116 -14.9422 -29.882 -14.9422 19.1464 GPRESSAVG: 45430000 -118.214 -21.2876 -29.3302 -21.026 98.8187 -16.5721 -27.2254 -16.9023 21.1233 TIMING: 45430000 CPU: 38232, 0.00904261/step Wall: 38232, 0.00904261/step, 11.4791 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45430000 1943.4588 10252.1702 6813.2309 78.4542 -67848.7571 -636.1173 0.0000 0.0000 21811.8348 -27585.7255 308.2341 -49397.5603 -27418.1298 308.5834 -208.8680 -180.7410 311590.6921 -0.5306 0.5760 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45430000 PRESSURE: 45430500 -628.528 -62.4998 242.444 -62.4998 297.094 -200.07 242.444 -200.07 -87.7004 GPRESSURE: 45430500 -640.194 -231.632 233.562 -97.3543 231.879 -218.318 246.898 -22.6489 6.14987 PRESSAVG: 45430500 -27.0018 -51.3626 -1.50606 -51.3626 58.6744 21.4978 -1.50606 21.4978 -1.12571 GPRESSAVG: 45430500 -26.9244 -51.446 -3.88807 -51.0591 58.3649 18.1675 1.34286 23.3813 -1.43858 TIMING: 45430500 CPU: 38236.5, 0.00903479/step Wall: 38236.5, 0.0090348/step, 11.4679 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45430500 1914.5279 10249.1080 6836.9104 95.0051 -67822.3904 -692.5073 0.0000 0.0000 21728.9626 -27690.3836 307.0629 -49419.3462 -27523.9844 307.9310 -139.7115 -134.0550 310876.4250 10.1823 10.0006 LDB: ============= START OF LOAD BALANCING ============== 38242 LDB: ============== END OF LOAD BALANCING =============== 38242 LDB: =============== DONE WITH MIGRATION ================ 38242 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38242.4 LDB: Largest compute 280 load 0.038572 is 12.8% of average load 0.301852 LDB: Average compute 0.011360 is 3.8% of average load 0.301852 LDB: TIME 38242.4 LOAD: AVG 0.301852 MAX 0.331582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38242.4 LOAD: AVG 0.301852 MAX 0.331582 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38242.4 LOAD: AVG 0.301852 MAX 0.319387 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38242.4 LDB: =============== DONE WITH MIGRATION ================ 38242.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45431000 -358.333 -36.7185 124.416 -36.7185 -283.853 107.268 124.416 107.268 465.545 GPRESSURE: 45431000 -193.113 -316.591 131.781 83.7085 -223.999 68.5926 53.4988 -18.2677 314.621 PRESSAVG: 45431000 -50.2264 34.1426 5.90517 34.1426 22.4345 -23.475 5.90517 -23.475 -10.7579 GPRESSAVG: 45431000 -50.6688 34.127 8.23673 36.2088 21.6632 -20.8332 7.2873 -22.5657 -11.1734 TIMING: 45431000 CPU: 38241, 0.00893222/step Wall: 38241, 0.00893222/step, 11.3365 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45431000 1890.6072 10378.0337 6842.0773 94.3630 -67695.5634 -668.3005 0.0000 0.0000 21973.0023 -27185.7803 310.5116 -49158.7826 -27021.0970 309.0746 -58.8801 -34.1633 310864.0455 -12.8500 -13.3930 PRESSURE: 45431500 -618.592 63.3215 312.773 63.3215 -1050.05 -364.123 312.773 -364.123 -483.457 GPRESSURE: 45431500 -551.013 8.50938 401.019 -124.311 -926.819 -362.268 126.745 -195.258 -537.746 PRESSAVG: 45431500 -27.002 13.82 64.4372 13.82 -0.499789 -60.7139 64.4372 -60.7139 24.4736 GPRESSAVG: 45431500 -27.6638 14.4692 64.2932 11.6519 -1.41774 -60.0731 63.3439 -59.0899 25.1528 TIMING: 45431500 CPU: 38245.4, 0.00889289/step Wall: 38245.4, 0.00889289/step, 11.2853 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45431500 1831.7463 10378.2209 6798.3819 87.4617 -67577.4042 -733.6145 0.0000 0.0000 21911.9279 -27303.2800 309.6485 -49215.2079 -27138.4532 309.6780 -717.3662 -671.8593 312671.5555 -1.0094 -1.3096 PRESSURE: 45432000 198.017 96.959 -296.158 96.959 322.4 -337.58 -296.158 -337.58 -380.09 GPRESSURE: 45432000 154.957 132.253 -205.077 122.956 348.726 -455.234 -460.256 -214.135 -312.269 PRESSAVG: 45432000 -55.0541 -28.9172 38.5087 -28.9172 77.1518 -121.141 38.5087 -121.141 -7.15079 GPRESSAVG: 45432000 -53.4014 -26.3112 39.2018 -27.5347 75.743 -120.666 38.8996 -122.425 -9.04865 TIMING: 45432000 CPU: 38249.9, 0.00892251/step Wall: 38249.9, 0.00892251/step, 11.3217 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45432000 1873.2227 10444.6029 6829.7835 87.0391 -67796.4861 -659.6849 0.0000 0.0000 21815.9063 -27405.6165 308.2916 -49221.5227 -27238.9293 310.1001 46.7756 63.8045 311213.6936 4.9823 4.4310 PRESSURE: 45432500 922.005 212.721 -452.248 212.721 598.799 -261.557 -452.248 -261.557 415.705 GPRESSURE: 45432500 971.286 248.982 -522.839 154.028 629.577 -339.637 -598.687 -174.192 454.37 PRESSAVG: 45432500 -50.0255 4.9524 -6.87799 4.9524 54.4225 -18.5015 -6.87799 -18.5015 17.2003 GPRESSAVG: 45432500 -51.762 4.88386 -7.1166 5.91828 55.7641 -17.1654 -7.85862 -15.9041 16.6695 TIMING: 45432500 CPU: 38254.3, 0.00894505/step Wall: 38254.3, 0.00894505/step, 11.349 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45432500 1757.3364 10319.3977 6847.8504 88.5028 -67933.3394 -366.1998 0.0000 0.0000 21830.1924 -27456.2594 308.4935 -49286.4518 -27288.0877 308.7397 645.5031 685.0777 311497.4253 7.1991 6.8905 LDB: ============= START OF LOAD BALANCING ============== 38256.3 LDB: ============== END OF LOAD BALANCING =============== 38256.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38256.3 LDB: ============= START OF LOAD BALANCING ============== 38256.7 LDB: Largest compute 2616 load 0.038582 is 12.8% of average load 0.300735 LDB: Average compute 0.011356 is 3.8% of average load 0.300735 LDB: TIME 38256.7 LOAD: AVG 0.300735 MAX 0.329874 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38256.7 LOAD: AVG 0.300735 MAX 0.329874 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38256.7 LOAD: AVG 0.300735 MAX 0.318549 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38256.7 LDB: =============== DONE WITH MIGRATION ================ 38256.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45433000 -370.519 161.973 600.285 161.973 -470.878 -42.2312 600.285 -42.2312 -391.162 GPRESSURE: 45433000 -330.759 267.925 405.524 147.624 -434.324 -50.8778 562.735 27.0786 -303.495 PRESSAVG: 45433000 -15.9659 32.7804 32.5706 32.7804 10.4417 12.308 32.5706 12.308 21.224 GPRESSAVG: 45433000 -16.4793 32.9074 31.8172 33.8645 8.60267 9.79233 33.049 10.0524 22.3128 TIMING: 45433000 CPU: 38258.8, 0.00895612/step Wall: 38258.8, 0.00895612/step, 11.3618 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45433000 1898.0112 10446.0696 6795.8098 83.0908 -67703.0884 -649.1687 0.0000 0.0000 21876.3222 -27252.9534 309.1454 -49129.2757 -27087.2495 310.1155 -410.8530 -356.1925 311202.5053 5.2333 4.8121 PRESSURE: 45433500 -499.471 -118.471 -156.984 -118.471 -322.2 58.7637 -156.984 58.7637 -994.933 GPRESSURE: 45433500 -543.729 113.756 -120.808 30.6526 -197.185 106.629 43.2689 57.3853 -1002.53 PRESSAVG: 45433500 6.82255 12.7203 -98.1694 12.7203 -15.4559 1.04808 -98.1694 1.04808 15.7089 GPRESSAVG: 45433500 5.51626 10.1744 -96.9486 12.9511 -15.1006 0.537085 -95.6977 1.34707 14.6178 TIMING: 45433500 CPU: 38263.3, 0.00892966/step Wall: 38263.3, 0.00892966/step, 11.327 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45433500 1908.5730 10346.0720 6820.0481 86.0939 -67763.3227 -583.4809 0.0000 0.0000 21923.7316 -27262.2849 309.8153 -49186.0165 -27089.1388 310.3096 -605.5348 -581.1479 311473.9645 2.3585 1.6778 PRESSURE: 45434000 306.992 40.5749 124.647 40.5749 84.5992 -310.467 124.647 -310.467 422.01 GPRESSURE: 45434000 316.47 62.4851 63.1885 -91.2905 152.776 -183.705 11.3685 -236.083 354.665 PRESSAVG: 45434000 3.07984 -6.30214 -41.4375 -6.30214 -41.4025 25.9648 -41.4375 25.9648 13.5011 GPRESSAVG: 45434000 2.54175 -8.75372 -40.7049 -5.84504 -40.8305 24.8911 -44.2652 24.7847 13.9039 TIMING: 45434000 CPU: 38267.7, 0.00889563/step Wall: 38267.7, 0.00889563/step, 11.2826 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45434000 1871.9469 10344.3661 6844.4922 82.1151 -67767.9974 -428.3527 0.0000 0.0000 22051.6489 -27001.7809 311.6230 -49053.4298 -26832.9560 309.7692 271.2004 274.6368 311182.8331 -8.2738 -8.1283 LDB: ============= START OF LOAD BALANCING ============== 38270.6 LDB: ============== END OF LOAD BALANCING =============== 38270.6 LDB: =============== DONE WITH MIGRATION ================ 38270.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38270.9 LDB: Largest compute 280 load 0.041061 is 13.6% of average load 0.302306 LDB: Average compute 0.011386 is 3.8% of average load 0.302306 LDB: TIME 38270.9 LOAD: AVG 0.302306 MAX 0.329951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38271 LOAD: AVG 0.302306 MAX 0.329951 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38271 LOAD: AVG 0.302306 MAX 0.320383 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38271 LDB: =============== DONE WITH MIGRATION ================ 38271 Info: useSync: 1 useProxySync: 0 PRESSURE: 45434500 224.424 -196.336 8.34885 -196.336 -58.7711 -73.2343 8.34885 -73.2343 593.56 GPRESSURE: 45434500 240.796 -290.144 21.9899 -54.8942 19.3968 57.2483 -149.186 56.8208 549.1 PRESSAVG: 45434500 7.96093 -13.1604 -15.9074 -13.1604 41.0019 -53.4577 -15.9074 -53.4577 4.2049 GPRESSAVG: 45434500 8.81864 -12.6486 -15.1544 -13.7913 41.6268 -55.1101 -16.2324 -50.8226 3.37589 TIMING: 45434500 CPU: 38272.2, 0.00900184/step Wall: 38272.2, 0.00900184/step, 11.4161 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45434500 1907.0921 10236.4434 6897.8065 88.4567 -67536.5058 -797.3768 0.0000 0.0000 21793.4809 -27410.6031 307.9747 -49204.0840 -27241.1949 310.5446 253.0711 269.7643 309768.6859 17.7226 17.9404 WRITING COORDINATES TO DCD FILE AT STEP 45435000 WRITING COORDINATES TO RESTART FILE AT STEP 45435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45435000 -160.207 -147.214 345.75 -147.214 -93.0706 -400.857 345.75 -400.857 -455.84 GPRESSURE: 45435000 -155.003 -234.19 175.863 -106.403 -92.6897 -342.981 272.676 -295.656 -469.134 PRESSAVG: 45435000 6.37803 -68.2074 11.8204 -68.2074 -7.12493 -61.11 11.8204 -61.11 -4.01946 GPRESSAVG: 45435000 4.33311 -67.7276 10.312 -69.463 -6.4294 -59.4936 12.5597 -59.3345 -5.17983 TIMING: 45435000 CPU: 38276.7, 0.00892631/step Wall: 38276.7, 0.00892631/step, 11.3191 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45435000 1880.8998 10375.1375 6894.7592 92.5996 -67697.1123 -667.6631 0.0000 0.0000 21848.6451 -27272.7342 308.7542 -49121.3793 -27106.8200 309.1564 -236.3726 -238.9422 312462.9654 -1.5888 -2.4254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45435000 PRESSURE: 45435500 -321.585 -21.7432 295.357 -21.7432 458.648 -450.072 295.357 -450.072 -225.172 GPRESSURE: 45435500 -115.824 -108.187 236.641 -74.4499 261.893 -458.231 108.499 -285.225 -182.927 PRESSAVG: 45435500 1.32484 -51.175 15.3623 -51.175 -38.7289 -60.6943 15.3623 -60.6943 -27.2052 GPRESSAVG: 45435500 0.197403 -50.7461 14.9048 -51.7916 -39.0269 -59.0935 15.0675 -57.9249 -26.4583 TIMING: 45435500 CPU: 38281.1, 0.00887571/step Wall: 38281.1, 0.00887571/step, 11.2537 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45435500 1868.9973 10449.9540 6792.0678 89.9129 -67759.9694 -531.4944 0.0000 0.0000 21993.7491 -27096.7828 310.8048 -49090.5319 -26934.5218 310.5724 -29.3696 -12.2857 312359.7981 -21.5364 -21.7626 LDB: ============= START OF LOAD BALANCING ============== 38284.9 LDB: ============== END OF LOAD BALANCING =============== 38284.9 LDB: =============== DONE WITH MIGRATION ================ 38284.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38285.2 LDB: Largest compute 280 load 0.036571 is 12.1% of average load 0.301495 LDB: Average compute 0.011363 is 3.8% of average load 0.301495 LDB: TIME 38285.2 LOAD: AVG 0.301495 MAX 0.326276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38285.2 LOAD: AVG 0.301495 MAX 0.326276 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38285.2 LOAD: AVG 0.301495 MAX 0.318643 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38285.2 LDB: =============== DONE WITH MIGRATION ================ 38285.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45436000 341.612 -154.011 487.49 -154.011 224.146 27.1764 487.49 27.1764 182.423 GPRESSURE: 45436000 377.881 -82.8941 407.861 -125.836 215.277 91.5701 460.988 77.6276 154.152 PRESSAVG: 45436000 -34.2967 -52.984 -0.815005 -52.984 42.5404 -30.9015 -0.815005 -30.9015 6.5169 GPRESSAVG: 45436000 -33.622 -51.4917 -1.09571 -51.64 43.3875 -33.3516 -2.87591 -28.8522 6.2489 TIMING: 45436000 CPU: 38285.6, 0.00892923/step Wall: 38285.6, 0.00892923/step, 11.3203 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45436000 1941.5126 10338.3215 6853.6172 91.1783 -67901.3974 -349.2085 0.0000 0.0000 22132.2389 -26893.7375 312.7618 -49025.9763 -26718.1981 311.1911 249.3939 249.1032 311957.4047 4.9202 5.3381 PRESSURE: 45436500 191.412 -201.037 200.15 -201.037 243.394 265.157 200.15 265.157 -304.761 GPRESSURE: 45436500 330.162 -217.332 244.47 -242.45 217.203 443.655 20.8974 126.895 -309.052 PRESSAVG: 45436500 -0.940179 -42.4487 69.5525 -42.4487 62.4376 -81.5044 69.5525 -81.5044 24.614 GPRESSAVG: 45436500 -0.294368 -42.1261 70.7174 -44.2713 63.3038 -79.7363 71.4072 -84.2107 22.6694 TIMING: 45436500 CPU: 38290.1, 0.00895823/step Wall: 38290.1, 0.00895823/step, 11.3558 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45436500 1883.0642 10390.5387 6898.9482 85.5073 -67935.5516 -489.4410 0.0000 0.0000 22043.1859 -27123.7483 311.5034 -49166.9342 -26951.7647 311.8015 43.3484 79.4376 310372.9183 28.7038 28.5596 PRESSURE: 45437000 34.7143 159.715 -130.51 159.715 -566.839 636.079 -130.51 636.079 -190.125 GPRESSURE: 45437000 -11.1274 84.0897 -57.1676 11.1178 -474.196 605.045 -246.882 562.986 -277.436 PRESSAVG: 45437000 -47.2427 14.7791 40.881 14.7791 36.1858 47.0946 40.881 47.0946 32.1705 GPRESSAVG: 45437000 -49.2735 15.2969 39.0782 14.8244 37.5177 46.87 44.2429 45.5079 32.2443 TIMING: 45437000 CPU: 38294.5, 0.00892029/step Wall: 38294.5, 0.0089203/step, 11.3065 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45437000 1876.8156 10350.7165 6809.5948 85.3620 -67715.2819 -671.7659 0.0000 0.0000 22087.7190 -27176.8401 312.1327 -49264.5590 -27000.0975 311.1014 -240.7500 -254.2533 311888.9545 7.0379 6.8295 LDB: ============= START OF LOAD BALANCING ============== 38299.2 LDB: ============== END OF LOAD BALANCING =============== 38299.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38299.2 LDB: ============= START OF LOAD BALANCING ============== 38299.5 LDB: Largest compute 2450 load 0.038325 is 12.7% of average load 0.300675 LDB: Average compute 0.011332 is 3.8% of average load 0.300675 LDB: TIME 38299.5 LOAD: AVG 0.300675 MAX 0.323919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38299.5 LOAD: AVG 0.300675 MAX 0.323919 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38299.5 LOAD: AVG 0.300675 MAX 0.317776 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38299.5 LDB: =============== DONE WITH MIGRATION ================ 38299.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45437500 -120.47 145.155 -380.849 145.155 -274.471 -155.912 -380.849 -155.912 -109.404 GPRESSURE: 45437500 -174.467 190.336 -180.425 22.0022 -319.041 -158.604 -367.611 -281.533 26.5481 PRESSAVG: 45437500 3.31879 -8.43562 -3.6649 -8.43562 -17.1964 -27.9958 -3.6649 -27.9958 36.915 GPRESSAVG: 45437500 3.2741 -8.09753 -2.26678 -10.4963 -18.6814 -28.4473 -6.44974 -27.2775 37.2931 TIMING: 45437500 CPU: 38299, 0.00892782/step Wall: 38299, 0.00892782/step, 11.3148 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45437500 1863.7423 10263.6310 6785.9257 86.3300 -67654.8416 -513.5639 0.0000 0.0000 22037.7307 -27131.0459 311.4263 -49168.7766 -26952.3791 310.9090 -168.1149 -155.6532 312744.3798 7.6791 7.2953 PRESSURE: 45438000 -239.85 149.06 -171.04 149.06 80.0254 203.464 -171.04 203.464 586.572 GPRESSURE: 45438000 -138.317 134.558 -75.9328 202.001 55.47 317.846 -20.9377 246.833 522.175 PRESSAVG: 45438000 -36.4209 -14.6604 -20.1696 -14.6604 -27.5955 -62.4351 -20.1696 -62.4351 5.23074 GPRESSAVG: 45438000 -36.884 -13.7561 -20.4442 -15.8789 -27.9078 -62.4578 -22.0241 -62.4897 6.17906 TIMING: 45438000 CPU: 38303.4, 0.0088465/step Wall: 38303.4, 0.0088465/step, 11.2105 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45438000 1902.1107 10307.3191 6878.8361 66.0125 -67789.8129 -583.5545 0.0000 0.0000 22090.6002 -27128.4888 312.1734 -49219.0890 -26951.0792 310.4637 142.2491 146.4427 311135.6385 -19.5952 -19.5376 PRESSURE: 45438500 -672.869 -152.371 231.674 -152.371 -558.639 -297.713 231.674 -297.713 -597.015 GPRESSURE: 45438500 -794.886 -303.472 228.142 -155.967 -484.034 -291.424 107.602 -198.889 -451.56 PRESSAVG: 45438500 13.956 40.4259 -10.3706 40.4259 -5.57956 -31.8126 -10.3706 -31.8126 4.23542 GPRESSAVG: 45438500 13.3707 38.4483 -11.2087 39.9043 -5.61227 -32.6838 -10.1221 -32.2825 4.22545 TIMING: 45438500 CPU: 38307.9, 0.00888904/step Wall: 38307.9, 0.00888904/step, 11.2632 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45438500 1877.4488 10353.8999 6812.2208 85.2319 -67541.8768 -617.6464 0.0000 0.0000 21969.9086 -27060.8132 310.4679 -49030.7218 -26884.7037 311.0210 -609.5076 -576.8267 312131.3160 4.2039 3.9946 LDB: ============= START OF LOAD BALANCING ============== 38313.4 LDB: ============== END OF LOAD BALANCING =============== 38313.4 LDB: =============== DONE WITH MIGRATION ================ 38313.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38313.7 LDB: Largest compute 280 load 0.037788 is 12.5% of average load 0.302608 LDB: Average compute 0.011396 is 3.8% of average load 0.302608 LDB: TIME 38313.7 LOAD: AVG 0.302608 MAX 0.33274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38313.7 LOAD: AVG 0.302608 MAX 0.33274 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38313.7 LOAD: AVG 0.302608 MAX 0.320169 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38313.7 LDB: =============== DONE WITH MIGRATION ================ 38313.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45439000 -465.405 -52.3268 45.9469 -52.3268 120.643 -225.608 45.9469 -225.608 248.426 GPRESSURE: 45439000 -394.411 -125.566 202.931 -33.5846 208.151 -353.539 -48.0932 -144.074 158.246 PRESSAVG: 45439000 -46.8154 20.8774 50.0793 20.8774 59.8322 60.188 50.0793 60.188 7.64761 GPRESSAVG: 45439000 -45.2561 20.2925 48.9862 20.8846 57.7693 62.3109 50.8579 59.2429 6.28019 TIMING: 45439000 CPU: 38312.3, 0.00890571/step Wall: 38312.3, 0.00890571/step, 11.283 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45439000 1844.2112 10386.0541 6910.3981 82.9078 -67599.3158 -661.5798 0.0000 0.0000 21854.1849 -27183.1394 308.8325 -49037.3243 -27010.0407 310.2133 -32.1121 -9.3382 311372.0805 6.8882 6.2645 PRESSURE: 45439500 -344.257 22.9076 121.786 22.9076 392.368 135.056 121.786 135.056 -223.183 GPRESSURE: 45439500 -442.999 -199.968 5.05963 188.531 376.156 229.714 86.5149 -84.9625 -75.7037 PRESSAVG: 45439500 -34.9891 -3.2616 -20.8083 -3.2616 36.6185 28.4414 -20.8083 28.4414 -0.0718303 GPRESSAVG: 45439500 -36.1507 -0.493746 -21.9332 -2.97479 38.7826 28.2587 -20.6639 29.1214 -0.97192 TIMING: 45439500 CPU: 38316.8, 0.00886602/step Wall: 38316.8, 0.00886602/step, 11.2315 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45439500 1887.5437 10381.7282 6878.6376 81.4905 -67545.9376 -664.4956 0.0000 0.0000 21904.4433 -27076.5899 309.5427 -48981.0332 -26893.7035 310.7862 -58.3574 -47.5158 312379.1541 0.5192 0.5533 WRITING COORDINATES TO DCD FILE AT STEP 45440000 WRITING COORDINATES TO RESTART FILE AT STEP 45440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45440000 53.9491 14.1409 -235.159 14.1409 -350.021 159.5 -235.159 159.5 293.753 GPRESSURE: 45440000 12.2227 150.285 -306.564 27.4494 -298.528 88.8928 -400.8 52.0213 320.694 PRESSAVG: 45440000 -25.4493 -43.3511 -30.7884 -43.3511 -24.1403 -22.8024 -30.7884 -22.8024 5.7058 GPRESSAVG: 45440000 -25.2498 -43.5235 -30.7005 -42.0122 -23.5265 -24.2162 -32.3044 -24.6062 5.11333 TIMING: 45440000 CPU: 38321.2, 0.00896785/step Wall: 38321.2, 0.00896785/step, 11.3593 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45440000 1817.4528 10253.6205 6819.0731 91.0687 -67470.2036 -637.8760 0.0000 0.0000 22111.2279 -27015.6365 312.4649 -49126.8644 -26838.5081 311.1568 -0.7729 11.4627 312834.6924 -14.6280 -14.5543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45440000 WRITING VELOCITIES TO RESTART FILE AT STEP 45440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45440500 5.35166 65.6972 51.5672 65.6972 -326.754 298.021 51.5672 298.021 217.622 GPRESSURE: 45440500 102.714 7.10867 -160.481 62.1467 -337.556 42.2073 21.7004 281.106 256.365 PRESSAVG: 45440500 -78.3389 -19.2393 -23.4749 -19.2393 37.6801 46.7768 -23.4749 46.7768 20.9028 GPRESSAVG: 45440500 -79.2516 -19.2579 -24.8076 -19.2291 37.3347 43.9242 -22.2472 48.7139 22.0558 TIMING: 45440500 CPU: 38325.7, 0.00890175/step Wall: 38325.7, 0.00890175/step, 11.2743 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45440500 1866.5966 10419.1520 6854.2632 84.3299 -67695.1427 -638.8883 0.0000 0.0000 21878.8066 -27230.8828 309.1805 -49109.6894 -27058.6793 311.7271 -34.5932 7.1742 311993.8670 -6.5853 -6.6204 LDB: ============= START OF LOAD BALANCING ============== 38327.6 LDB: ============== END OF LOAD BALANCING =============== 38327.6 LDB: =============== DONE WITH MIGRATION ================ 38327.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38328 LDB: Largest compute 280 load 0.040036 is 13.3% of average load 0.301376 LDB: Average compute 0.011348 is 3.8% of average load 0.301376 LDB: TIME 38328 LOAD: AVG 0.301376 MAX 0.322808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38328 LOAD: AVG 0.301376 MAX 0.322808 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38328 LOAD: AVG 0.301376 MAX 0.318672 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38328 LDB: =============== DONE WITH MIGRATION ================ 38328 Info: useSync: 1 useProxySync: 0 PRESSURE: 45441000 -540.177 122.152 25.6195 122.152 23.2784 -157.338 25.6195 -157.338 -128.665 GPRESSURE: 45441000 -392.558 139.035 29.885 108.405 -64.3929 -109.952 15.6772 -99.1981 -124.87 PRESSAVG: 45441000 -38.1406 -47.7151 -30.6281 -47.7151 19.5184 -24.0557 -30.6281 -24.0557 -2.69338 GPRESSAVG: 45441000 -38.2596 -47.2748 -30.3787 -46.0611 20.4269 -26.2712 -28.6867 -25.6862 -3.23963 TIMING: 45441000 CPU: 38330.2, 0.00890623/step Wall: 38330.2, 0.00890623/step, 11.2787 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45441000 1892.0755 10328.5150 6825.0977 84.0249 -67842.1121 -620.1808 0.0000 0.0000 21839.3113 -27493.2684 308.6223 -49332.5798 -27329.2025 309.9692 -215.1878 -193.9405 312174.3001 -7.1052 -7.0241 PRESSURE: 45441500 -198.669 295.854 40.0938 295.854 -381.6 -194.525 40.0938 -194.525 -461.017 GPRESSURE: 45441500 -233.652 96.2785 4.12829 238.985 -323.233 -229.578 125.751 -231.48 -423.288 PRESSAVG: 45441500 -74.8709 -46.1311 5.60036 -46.1311 28.3225 -45.7745 5.60036 -45.7745 -2.01742 GPRESSAVG: 45441500 -74.5558 -46.871 5.75605 -47.9371 30.4544 -45.515 3.25008 -45.9036 -0.297957 TIMING: 45441500 CPU: 38334.6, 0.00891712/step Wall: 38334.6, 0.00891711/step, 11.2913 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45441500 1907.4106 10416.5033 6859.1284 85.9323 -67925.3331 -523.3129 0.0000 0.0000 22024.7227 -27154.9487 311.2425 -49179.6713 -26985.4307 309.3863 -347.0952 -326.7244 311022.2579 -16.1886 -14.7998 PRESSURE: 45442000 -676.937 118.498 -56.369 118.498 -229.038 -438.588 -56.369 -438.588 -108.961 GPRESSURE: 45442000 -676.216 251.477 -176.32 14.291 -206.023 -371.939 58.7792 -222.913 -4.45003 PRESSAVG: 45442000 -38.6837 -53.146 37.7482 -53.146 24.7319 2.82894 37.7482 2.82894 -43.1158 GPRESSAVG: 45442000 -37.2341 -51.7395 35.5302 -54.9954 24.856 1.70463 40.4403 2.14742 -43.6663 TIMING: 45442000 CPU: 38339.1, 0.00896625/step Wall: 38339.1, 0.00896625/step, 11.3523 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45442000 1861.2202 10550.2958 6870.6676 85.5067 -67683.6000 -750.1360 0.0000 0.0000 21932.0394 -27134.0061 309.9327 -49066.0456 -26960.3073 311.0925 -338.3118 -295.5632 311561.4571 -19.0225 -18.6815 LDB: ============= START OF LOAD BALANCING ============== 38341.9 LDB: ============== END OF LOAD BALANCING =============== 38341.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38341.9 LDB: ============= START OF LOAD BALANCING ============== 38342.3 LDB: Largest compute 280 load 0.039322 is 13.0% of average load 0.302312 LDB: Average compute 0.011419 is 3.8% of average load 0.302312 LDB: TIME 38342.3 LOAD: AVG 0.302312 MAX 0.329955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38342.3 LOAD: AVG 0.302312 MAX 0.329955 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38342.3 LOAD: AVG 0.302312 MAX 0.320338 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38342.3 LDB: =============== DONE WITH MIGRATION ================ 38342.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45442500 334.98 90.4491 -73.6073 90.4491 218.555 316.921 -73.6073 316.921 466.238 GPRESSURE: 45442500 238.528 109.137 -102.406 30.8372 454.507 302.415 78.1466 118.959 390.147 PRESSAVG: 45442500 -48.716 -47.974 -26.726 -47.974 85.8054 11.2623 -26.726 11.2623 -13.0681 GPRESSAVG: 45442500 -48.1915 -47.8639 -26.4269 -45.7763 87.8941 11.8554 -29.4014 10.3519 -15.0255 TIMING: 45442500 CPU: 38343.5, 0.00889522/step Wall: 38343.5, 0.00889522/step, 11.2611 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45442500 1858.6755 10444.9302 6850.2529 95.3536 -67900.6260 -589.2249 0.0000 0.0000 21955.5595 -27285.0792 310.2651 -49240.6388 -27122.8606 310.6814 339.9245 361.0605 310378.8895 8.0071 8.2257 PRESSURE: 45443000 -294.439 1.91 156.049 1.91 368.143 -489.985 156.049 -489.985 -345.516 GPRESSURE: 45443000 -282.822 -41.5403 56.8073 182.867 234.703 -362.34 -27.4897 -487.582 -214.175 PRESSAVG: 45443000 -23.8079 0.18228 -36.8875 0.18228 15.5342 -10.653 -36.8875 -10.653 17.1676 GPRESSAVG: 45443000 -24.2849 0.677532 -37.2665 1.45826 17.0489 -11.9756 -34.7819 -11.5004 17.6023 TIMING: 45443000 CPU: 38348, 0.00888886/step Wall: 38348, 0.00888886/step, 11.2518 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45443000 1861.9950 10415.7307 6830.1515 85.8522 -67624.0346 -584.3697 0.0000 0.0000 21879.7599 -27134.9151 309.1939 -49014.6749 -26974.3853 310.4093 -90.6041 -87.4312 310644.9736 2.9647 3.4554 PRESSURE: 45443500 370.439 107.539 -9.38851 107.539 432.46 45.9859 -9.38851 45.9859 -213.074 GPRESSURE: 45443500 524.288 211.314 -118.323 70.4851 326.175 87.0878 -123.156 92.712 -168.154 PRESSAVG: 45443500 -36.6388 -21.817 -56.7509 -21.817 12.0132 34.6944 -56.7509 34.6944 -4.03211 GPRESSAVG: 45443500 -34.9923 -20.0746 -58.7045 -22.518 12.9807 36.2108 -56.2787 33.1062 -4.93128 TIMING: 45443500 CPU: 38352.4, 0.00886257/step Wall: 38352.4, 0.00886257/step, 11.2173 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45443500 1799.3182 10407.6926 6821.1833 81.2148 -67736.1959 -606.4030 0.0000 0.0000 21944.5966 -27288.5935 310.1102 -49233.1901 -27119.9300 310.7687 196.6083 227.4364 310883.3033 -9.5526 -8.9810 LDB: ============= START OF LOAD BALANCING ============== 38356.1 LDB: ============== END OF LOAD BALANCING =============== 38356.1 LDB: =============== DONE WITH MIGRATION ================ 38356.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38356.5 LDB: Largest compute 280 load 0.040152 is 13.3% of average load 0.301134 LDB: Average compute 0.011392 is 3.8% of average load 0.301134 LDB: TIME 38356.5 LOAD: AVG 0.301134 MAX 0.324186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38356.5 LOAD: AVG 0.301134 MAX 0.324186 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38356.5 LOAD: AVG 0.301134 MAX 0.318613 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38356.5 LDB: =============== DONE WITH MIGRATION ================ 38356.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45444000 -382.955 45.8715 -542.83 45.8715 238.268 123.686 -542.83 123.686 -278.593 GPRESSURE: 45444000 -360.614 50.3245 -547.102 -82.585 276.251 83.3794 -575.46 97.9654 -285.956 PRESSAVG: 45444000 -0.263954 -48.8554 -74.9478 -48.8554 33.8867 66.2355 -74.9478 66.2355 -13.6516 GPRESSAVG: 45444000 -1.57888 -50.4513 -73.386 -50.0575 32.7842 68.0632 -73.5745 68.1829 -14.7971 TIMING: 45444000 CPU: 38356.9, 0.00891811/step Wall: 38356.9, 0.00891811/step, 11.2864 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45444000 1888.5029 10249.7214 6822.1819 85.3339 -67944.8392 -419.2026 0.0000 0.0000 22166.8514 -27151.4504 313.2510 -49318.3018 -26976.8021 310.1934 -141.0932 -123.4400 311648.2790 6.6570 5.4694 PRESSURE: 45444500 -201.465 401.938 346.407 401.938 -224.75 -257.784 346.407 -257.784 -15.4932 GPRESSURE: 45444500 -100.55 317.687 320.133 340.647 -221.006 -257.353 276.125 -345.632 -164.368 PRESSAVG: 45444500 -12.7095 -53.485 -1.14382 -53.485 12.7751 -28.6377 -1.14382 -28.6377 -15.5639 GPRESSAVG: 45444500 -11.1264 -51.5319 -2.00931 -53.3145 13.9334 -27.7921 0.0253625 -27.0798 -15.0006 TIMING: 45444500 CPU: 38361.3, 0.0088272/step Wall: 38361.3, 0.0088272/step, 11.1701 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45444500 1902.8458 10253.3898 6855.4507 80.5613 -67685.8162 -691.0399 0.0000 0.0000 22027.8084 -27256.8001 311.2861 -49284.6085 -27083.3830 310.8283 -147.2363 -161.9746 311988.1904 -5.1661 -4.0645 WRITING COORDINATES TO DCD FILE AT STEP 45445000 WRITING COORDINATES TO RESTART FILE AT STEP 45445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45445000 718.751 484.167 -48.2929 484.167 133.15 110.343 -48.2929 110.343 51.7378 GPRESSURE: 45445000 610.277 421.034 -105.565 642.656 117.425 168.369 -136.591 215.341 229.043 PRESSAVG: 45445000 33.9571 27.4074 -63.7967 27.4074 16.4299 -65.2327 -63.7967 -65.2327 19.4347 GPRESSAVG: 45445000 34.108 27.4136 -62.3901 28.4539 17.8227 -66.6511 -65.6657 -67.8715 17.9098 TIMING: 45445000 CPU: 38365.7, 0.00892043/step Wall: 38365.7, 0.00892043/step, 11.2868 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45445000 1904.9030 10362.9686 6858.1834 84.1132 -67793.0245 -532.0228 0.0000 0.0000 21785.4559 -27329.4231 307.8613 -49114.8790 -27151.4479 309.6852 301.2127 318.9150 311463.5921 23.2739 23.2802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45445000 LDB: ============= START OF LOAD BALANCING ============== 38370.4 LDB: ============== END OF LOAD BALANCING =============== 38370.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38370.4 LDB: ============= START OF LOAD BALANCING ============== 38370.7 LDB: Largest compute 2537 load 0.039997 is 13.3% of average load 0.300746 LDB: Average compute 0.011342 is 3.8% of average load 0.300746 LDB: TIME 38370.7 LOAD: AVG 0.300746 MAX 0.321189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38370.7 LOAD: AVG 0.300746 MAX 0.321189 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38370.7 LOAD: AVG 0.300746 MAX 0.318315 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38370.7 LDB: =============== DONE WITH MIGRATION ================ 38370.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45445500 214.668 203.564 -200.288 203.564 212.809 -24.1265 -200.288 -24.1265 39.1283 GPRESSURE: 45445500 257.26 153.255 -74.8369 63.913 198.126 -28.4372 -349.852 19.3152 148.203 PRESSAVG: 45445500 15.8164 -22.4246 -44.1976 -22.4246 -25.7603 2.74182 -44.1976 2.74182 4.97182 GPRESSAVG: 45445500 16.909 -19.6543 -43.8448 -24.6708 -24.9126 2.88658 -44.0608 5.79928 4.27297 TIMING: 45445500 CPU: 38370.2, 0.00894786/step Wall: 38370.2, 0.00894786/step, 11.3203 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45445500 1872.3453 10313.2139 6889.4546 87.4348 -67762.6573 -652.5310 0.0000 0.0000 22074.8208 -27177.9189 311.9504 -49252.7397 -26996.2202 310.0769 155.5350 201.1962 311104.4268 -1.6573 -1.2435 PRESSURE: 45446000 -79.6306 172.415 -130.733 172.415 83.5616 -415.212 -130.733 -415.212 917.366 GPRESSURE: 45446000 84.0048 297.163 -132.164 342.181 158.074 -352.147 -67.9046 -144.074 813.046 PRESSAVG: 45446000 -48.9354 7.72559 -72.3149 7.72559 -14.667 39.843 -72.3149 39.843 35.5298 GPRESSAVG: 45446000 -49.3614 7.23425 -70.8251 7.14541 -13.917 40.4099 -71.9886 40.2065 34.7114 TIMING: 45446000 CPU: 38374.7, 0.0089193/step Wall: 38374.7, 0.0089193/step, 11.2829 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45446000 1865.5091 10286.8683 6869.7264 89.8346 -67607.3399 -548.6071 0.0000 0.0000 21767.7546 -27276.2539 307.6111 -49044.0085 -27105.0618 310.5066 307.0989 351.7084 310469.4400 -9.3576 -9.5223 PRESSURE: 45446500 -638.829 -469.636 -24.6829 -469.636 -517.586 -148.945 -24.6829 -148.945 -488.775 GPRESSURE: 45446500 -621.473 -215.802 180.667 -479.395 -337.403 47.9072 73.6431 -81.7594 -554.577 PRESSAVG: 45446500 52.3092 -19.3416 28.2774 -19.3416 -32.6733 2.91709 28.2774 2.91709 1.38388 GPRESSAVG: 45446500 54.2307 -19.423 27.7813 -20.2092 -32.7239 3.33736 28.145 3.92307 0.0786988 TIMING: 45446500 CPU: 38379.1, 0.0088548/step Wall: 38379.1, 0.0088548/step, 11.2001 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45446500 1842.0215 10177.5345 6844.2758 79.8058 -67486.9997 -893.7229 0.0000 0.0000 22013.5663 -27423.5186 311.0848 -49437.0849 -27248.7907 310.0644 -548.3967 -504.4842 311510.9154 7.0066 7.1952 LDB: ============= START OF LOAD BALANCING ============== 38384.6 LDB: ============== END OF LOAD BALANCING =============== 38384.6 LDB: =============== DONE WITH MIGRATION ================ 38384.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38384.9 LDB: Largest compute 280 load 0.039765 is 13.2% of average load 0.300964 LDB: Average compute 0.011377 is 3.8% of average load 0.300964 LDB: TIME 38384.9 LOAD: AVG 0.300964 MAX 0.322672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38385 LOAD: AVG 0.300964 MAX 0.322672 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38385 LOAD: AVG 0.300964 MAX 0.318988 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38385 LDB: =============== DONE WITH MIGRATION ================ 38385 Info: useSync: 1 useProxySync: 0 PRESSURE: 45447000 435.207 -54.1124 0.120269 -54.1124 586.065 155.767 0.120269 155.767 -30.7542 GPRESSURE: 45447000 450.043 -123.24 -32.38 -28.3641 575.944 138.841 -33.9618 -65.7656 62.281 PRESSAVG: 45447000 4.1208 -12.0672 29.8264 -12.0672 6.00067 24.5171 29.8264 24.5171 -12.5577 GPRESSAVG: 45447000 3.62263 -12.5368 28.8991 -11.5787 7.01993 24.4546 31.8175 23.3113 -9.70632 TIMING: 45447000 CPU: 38383.5, 0.00887639/step Wall: 38383.5, 0.00887639/step, 11.2262 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45447000 1838.3901 10320.7843 6843.2387 85.7383 -67702.1349 -626.3283 0.0000 0.0000 21843.1066 -27397.2053 308.6760 -49240.3118 -27233.0355 309.6409 330.1727 362.7561 311483.2801 -0.8121 0.3121 PRESSURE: 45447500 -13.8932 -50.7728 -635.284 -50.7728 329.004 88.4254 -635.284 88.4254 16.247 GPRESSURE: 45447500 -48.0065 -82.164 -549.877 -160.741 444.908 175.587 -483.684 31.8834 -26.8647 PRESSAVG: 45447500 -46.1152 -32.2037 -5.80961 -32.2037 49.5176 23.4088 -5.80961 23.4088 17.5418 GPRESSAVG: 45447500 -44.2869 -29.4292 -4.57642 -30.7629 48.6884 25.0373 -8.18893 23.9815 18.251 TIMING: 45447500 CPU: 38388, 0.00890441/step Wall: 38388, 0.00890441/step, 11.2604 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45447500 1852.7975 10393.0190 6822.1909 89.2093 -67716.6065 -614.2040 0.0000 0.0000 21943.3167 -27230.2772 310.0921 -49173.5939 -27066.5726 310.5443 110.4527 123.3454 309734.5491 6.9814 7.5508 PRESSURE: 45448000 342.92 130.842 -29.785 130.842 260.663 -99.1685 -29.785 -99.1685 -296.021 GPRESSURE: 45448000 345.063 70.8564 -36.1715 125.314 309.532 -75.2203 -104.803 -214.848 -313.415 PRESSAVG: 45448000 -31.7071 -50.5896 -1.57237 -50.5896 45.9842 -18.4662 -1.57237 -18.4662 4.4227 GPRESSAVG: 45448000 -31.6374 -51.8147 -2.79834 -48.2365 44.9826 -17.1893 -0.140101 -17.4834 5.57531 TIMING: 45448000 CPU: 38392.4, 0.00885039/step Wall: 38392.4, 0.00885039/step, 11.1908 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45448000 1863.2860 10342.0909 6754.7747 79.0833 -67645.1414 -694.2910 0.0000 0.0000 21969.6794 -27330.5181 310.4646 -49300.1975 -27148.7306 311.4845 102.5205 113.7270 310311.6115 6.2333 6.3068 PRESSURE: 45448500 635.643 76.8434 66.6145 76.8434 -100.14 6.06454 66.6145 6.06454 144.209 GPRESSURE: 45448500 654.641 -31.264 109.014 -5.10922 -26.0623 -33.569 -71.8284 -212.713 117.323 PRESSAVG: 45448500 -100.671 -32.2954 -48.527 -32.2954 86.3988 -79.0452 -48.527 -79.0452 -1.86692 GPRESSAVG: 45448500 -100.613 -33.7739 -48.6522 -34.4887 88.0841 -79.6026 -51.2989 -77.5311 -1.05192 TIMING: 45448500 CPU: 38396.9, 0.00889086/step Wall: 38396.9, 0.00889086/step, 11.2408 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45448500 1867.5462 10385.4053 6834.3133 77.5974 -67570.0605 -728.8062 0.0000 0.0000 22002.4491 -27131.5552 310.9277 -49134.0043 -26956.7613 311.1551 226.5707 248.6341 310619.4499 -5.3796 -4.5268 LDB: ============= START OF LOAD BALANCING ============== 38398.8 LDB: ============== END OF LOAD BALANCING =============== 38398.8 LDB: =============== DONE WITH MIGRATION ================ 38398.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38399.2 LDB: Largest compute 280 load 0.037451 is 12.4% of average load 0.301453 LDB: Average compute 0.011395 is 3.8% of average load 0.301453 LDB: TIME 38399.2 LOAD: AVG 0.301453 MAX 0.322712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38399.2 LOAD: AVG 0.301453 MAX 0.322712 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38399.2 LOAD: AVG 0.301453 MAX 0.317985 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38399.2 LDB: =============== DONE WITH MIGRATION ================ 38399.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45449000 56.7412 63.6348 21.6134 63.6348 659.996 -145.895 21.6134 -145.895 754.844 GPRESSURE: 45449000 89.0238 89.0339 123.298 76.0779 586.969 90.0093 -81.135 -173.123 856.723 PRESSAVG: 45449000 -29.8145 -25.4504 -6.32173 -25.4504 18.3942 -33.7228 -6.32173 -33.7228 4.63175 GPRESSAVG: 45449000 -29.797 -24.4004 -6.02205 -23.7225 21.1885 -34.8866 -4.34553 -31.6598 2.60155 TIMING: 45449000 CPU: 38401.3, 0.008911/step Wall: 38401.3, 0.008911/step, 11.265 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45449000 1898.9659 10474.7859 6821.0492 77.8473 -68060.4138 -469.0515 0.0000 0.0000 21600.4010 -27656.4160 305.2462 -49256.8170 -27495.3334 310.2216 490.5271 510.9052 309571.0082 -2.2629 -2.0023 PRESSURE: 45449500 -677.823 -91.9588 -335.384 -91.9588 -417.872 454.256 -335.384 454.256 54.5572 GPRESSURE: 45449500 -656.586 -191.488 -463.605 -330.088 -340.713 333.577 -78.9924 487.984 23.264 PRESSAVG: 45449500 -19.2075 -50.7604 49.6494 -50.7604 -6.67075 14.6013 49.6494 14.6013 -21.3658 GPRESSAVG: 45449500 -18.4846 -49.9154 50.0231 -51.2596 -8.08386 13.9519 48.5719 15.9543 -21.5664 TIMING: 45449500 CPU: 38405.8, 0.00890877/step Wall: 38405.8, 0.00890877/step, 11.2609 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45449500 1840.4979 10297.4112 6857.5634 81.6010 -67900.3047 -583.7103 0.0000 0.0000 21853.5792 -27553.3623 308.8240 -49406.9415 -27374.3670 308.4983 -347.0461 -324.6784 310378.4519 -15.7480 -16.0450 WRITING COORDINATES TO DCD FILE AT STEP 45450000 WRITING COORDINATES TO RESTART FILE AT STEP 45450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45450000 148.147 4.63964 25.1371 4.63964 195.327 -178.403 25.1371 -178.403 -692.614 GPRESSURE: 45450000 124.804 49.4212 106.095 -85.0419 374.758 -207.434 -129.546 -175.665 -714.522 PRESSAVG: 45450000 -51.3673 -65.0754 47.299 -65.0754 -22.8858 29.5432 47.299 29.5432 21.9776 GPRESSAVG: 45450000 -52.5168 -64.5159 47.289 -64.5341 -23.2954 29.426 45.4986 30.7807 21.7917 TIMING: 45450000 CPU: 38410.2, 0.00889731/step Wall: 38410.2, 0.00889731/step, 11.2452 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45450000 1896.2824 10331.4422 6753.3988 86.1747 -67562.1965 -750.5172 0.0000 0.0000 21735.2666 -27510.1490 307.1520 -49245.4157 -27343.0772 308.1164 -116.3800 -71.6533 311627.0119 -17.4251 -18.0068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45450000 LDB: ============= START OF LOAD BALANCING ============== 38413.1 LDB: ============== END OF LOAD BALANCING =============== 38413.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 38413.1 LDB: ============= START OF LOAD BALANCING ============== 38413.4 LDB: Largest compute 110 load 0.037748 is 12.6% of average load 0.300596 LDB: Average compute 0.011367 is 3.8% of average load 0.300596 LDB: TIME 38413.4 LOAD: AVG 0.300596 MAX 0.331381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38413.4 LOAD: AVG 0.300596 MAX 0.331381 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38413.4 LOAD: AVG 0.300596 MAX 0.317555 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38413.4 LDB: =============== DONE WITH MIGRATION ================ 38413.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45450500 -289.518 -93.7226 -174.682 -93.7226 576.903 -100.574 -174.682 -100.574 320.24 GPRESSURE: 45450500 -154.505 28.5687 -156.773 114.553 630.987 -217.455 -183.763 -130.159 215.42 PRESSAVG: 45450500 -34.6229 42.6441 20.1728 42.6441 25.5979 -60.2746 20.1728 -60.2746 44.4469 GPRESSAVG: 45450500 -35.3082 43.5732 20.4125 43.9685 25.703 -58.9977 21.8655 -61.0848 43.6387 TIMING: 45450500 CPU: 38414.7, 0.00893265/step Wall: 38414.7, 0.00893265/step, 11.2886 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45450500 1860.8032 10300.5102 6811.4207 88.6157 -67713.7630 -665.7063 0.0000 0.0000 21942.6143 -27375.5053 310.0822 -49318.1196 -27207.2371 308.9118 202.5417 230.6337 311113.1161 11.8073 11.3445 PRESSURE: 45451000 212.848 755.85 67.6683 755.85 -76.9549 30.4263 67.6683 30.4263 92.6588 GPRESSURE: 45451000 323.915 662.326 -61.8454 695.15 -70.5971 -25.0585 64.3181 -54.111 10.3925 PRESSAVG: 45451000 -44.4328 4.14597 50.1067 4.14597 17.1381 75.3605 50.1067 75.3605 -0.267446 GPRESSAVG: 45451000 -46.9315 2.69994 50.9515 5.44371 18.5996 74.4821 48.7052 76.6274 -1.41714 TIMING: 45451000 CPU: 38419.1, 0.00887705/step Wall: 38419.1, 0.00887706/step, 11.2171 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45451000 1806.7178 10354.2933 6799.0873 80.9915 -67698.0175 -693.2908 0.0000 0.0000 21954.9900 -27395.2284 310.2570 -49350.2184 -27220.9987 309.4113 76.1841 87.9034 310722.2990 -9.1874 -9.9163 PRESSURE: 45451500 -397.038 219.362 230.905 219.362 -398.068 116.33 230.905 116.33 -392.626 GPRESSURE: 45451500 -299.604 231.147 42.8865 360.946 -433.437 118.216 443.543 -5.02829 -427.939 PRESSAVG: 45451500 -53.4152 -21.5943 23.9807 -21.5943 12.289 7.40249 23.9807 7.40249 -2.55617 GPRESSAVG: 45451500 -53.2337 -19.0587 24.6186 -23.1812 11.6854 8.78871 24.9413 5.96555 -3.38006 TIMING: 45451500 CPU: 38423.6, 0.00887347/step Wall: 38423.6, 0.00887346/step, 11.2114 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45451500 1892.6687 10610.2815 6849.4372 91.5892 -67656.0152 -775.1149 0.0000 0.0000 21953.8835 -27033.2699 310.2414 -48987.1535 -26864.4982 309.9550 -395.9108 -386.9934 311148.9700 -14.5608 -14.9761 LDB: ============= START OF LOAD BALANCING ============== 38427.3 LDB: ============== END OF LOAD BALANCING =============== 38427.3 LDB: =============== DONE WITH MIGRATION ================ 38427.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38427.6 LDB: Largest compute 280 load 0.039823 is 13.2% of average load 0.301716 LDB: Average compute 0.011380 is 3.8% of average load 0.301716 LDB: TIME 38427.6 LOAD: AVG 0.301716 MAX 0.325675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38427.6 LOAD: AVG 0.301716 MAX 0.325675 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38427.6 LOAD: AVG 0.301716 MAX 0.318269 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38427.6 LDB: =============== DONE WITH MIGRATION ================ 38427.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45452000 -365.352 -144.244 -29.0957 -144.244 -165.896 27.3693 -29.0957 27.3693 -506.587 GPRESSURE: 45452000 -402.524 -33.608 -78.4592 -34.9675 -71.4819 -99.8874 112.29 77.8711 -458.05 PRESSAVG: 45452000 -70.7046 -45.7573 12.9602 -45.7573 14.2331 -86.2934 12.9602 -86.2934 -17.9018 GPRESSAVG: 45452000 -69.1772 -48.2052 13.0273 -45.3917 13.416 -84.2074 13.1352 -85.4183 -17.448 TIMING: 45452000 CPU: 38428, 0.00887678/step Wall: 38428, 0.00887678/step, 11.2143 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45452000 1883.0759 10474.2019 6777.1120 78.1772 -67505.5407 -840.3285 0.0000 0.0000 21909.5045 -27223.7977 309.6143 -49133.3022 -27050.2937 310.8985 -345.9450 -310.6854 311369.3429 -24.7911 -24.4031 PRESSURE: 45452500 -89.2139 -343.031 -106.558 -343.031 -354.397 -270.478 -106.558 -270.478 179.771 GPRESSURE: 45452500 -280.49 -347.561 -161.037 -304.903 -143.491 -82.5214 -214.887 -299.534 186.51 PRESSAVG: 45452500 -14.0275 -82.3614 11.9025 -82.3614 60.4768 -3.25219 11.9025 -3.25219 -15.33 GPRESSAVG: 45452500 -12.9236 -81.9934 13.1378 -82.8755 60.9503 -3.08754 10.931 -2.96649 -14.1295 TIMING: 45452500 CPU: 38432.4, 0.00886121/step Wall: 38432.4, 0.00886121/step, 11.1934 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45452500 1908.2031 10355.1225 6807.3679 89.8362 -67623.0856 -682.8731 0.0000 0.0000 21857.3247 -27288.1042 308.8769 -49145.4289 -27113.7032 311.0758 -87.9464 -79.1568 310767.7099 10.3731 11.2991 PRESSURE: 45453000 122.129 -75.5486 -264.294 -75.5486 -384.301 114.623 -264.294 114.623 -550.638 GPRESSURE: 45453000 91.3453 -19.2472 -188.696 93.6051 -345 51.8885 -259.207 352.014 -580.281 PRESSAVG: 45453000 -59.9482 -55.3854 43.9212 -55.3854 61.6951 -47.3718 43.9212 -47.3718 49.6435 GPRESSAVG: 45453000 -58.1823 -54.3505 45.248 -53.3567 63.6344 -45.852 44.4731 -46.9165 50.4316 TIMING: 45453000 CPU: 38436.9, 0.00897142/step Wall: 38436.9, 0.00897143/step, 11.3314 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45453000 1900.4129 10330.6942 6820.0491 71.0962 -67754.5978 -736.0243 0.0000 0.0000 21733.5445 -27634.8253 307.1277 -49368.3698 -27461.6560 310.1849 -270.9366 -277.9785 310488.9833 17.1302 18.6279 LDB: ============= START OF LOAD BALANCING ============== 38441.5 LDB: ============== END OF LOAD BALANCING =============== 38441.5 LDB: =============== DONE WITH MIGRATION ================ 38441.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38441.9 LDB: Largest compute 280 load 0.039236 is 13.0% of average load 0.301800 LDB: Average compute 0.011389 is 3.8% of average load 0.301800 LDB: TIME 38441.9 LOAD: AVG 0.3018 MAX 0.326041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38441.9 LOAD: AVG 0.3018 MAX 0.326041 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38441.9 LOAD: AVG 0.3018 MAX 0.31961 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38441.9 LDB: =============== DONE WITH MIGRATION ================ 38441.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45453500 -320.651 -12.966 -424.131 -12.966 -535.002 110.751 -424.131 110.751 -488.557 GPRESSURE: 45453500 -318.497 -132.181 -329.319 180.357 -450.648 -82.9465 -335.767 87.808 -522.161 PRESSAVG: 45453500 -81.2823 -29.0995 24.9296 -29.0995 52.9266 17.2924 24.9296 17.2924 10.679 GPRESSAVG: 45453500 -82.3121 -30.0963 23.4903 -28.5291 53.5115 17.7276 27.4692 17.9012 11.1917 TIMING: 45453500 CPU: 38441.4, 0.0089471/step Wall: 38441.4, 0.00894709/step, 11.2994 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45453500 1894.0642 10447.3108 6815.4450 80.9140 -67751.1386 -622.1329 0.0000 0.0000 21831.5176 -27304.0200 308.5122 -49135.5376 -27133.9979 310.0659 -448.0701 -430.4353 311277.0495 -5.8922 -5.8696 PRESSURE: 45454000 133.7 217.434 -74.9382 217.434 188.222 331.984 -74.9382 331.984 144.669 GPRESSURE: 45454000 191.138 194.726 -192.165 170.814 163.3 406.288 -319.322 126.436 145.235 PRESSAVG: 45454000 -26.2275 -72.0778 33.4149 -72.0778 65.6908 -47.5175 33.4149 -47.5175 -9.2824 GPRESSAVG: 45454000 -26.7725 -72.4867 33.6513 -71.6692 64.3281 -48.4996 33.1288 -47.9895 -8.15423 TIMING: 45454000 CPU: 38445.8, 0.00888416/step Wall: 38445.8, 0.00888416/step, 11.2187 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45454000 1895.9594 10317.3152 6824.8383 85.8369 -67775.6980 -509.2105 0.0000 0.0000 21855.7494 -27305.2093 308.8546 -49160.9587 -27143.7717 310.3771 155.5302 166.5576 310865.9912 10.0603 9.8004 PRESSURE: 45454500 243.794 -82.4673 95.4382 -82.4673 -89.2082 -43.0703 95.4382 -43.0703 77.8319 GPRESSURE: 45454500 388.735 70.9141 190.104 68.8119 -264.433 -134.728 -3.77627 76.6385 107.961 PRESSAVG: 45454500 -18.9312 -47.1563 16.9892 -47.1563 10.0708 -13.9667 16.9892 -13.9667 24.1178 GPRESSAVG: 45454500 -20.8863 -46.752 17.6776 -45.2911 9.46961 -14.593 17.1996 -14.5124 23.9675 TIMING: 45454500 CPU: 38450.3, 0.0089141/step Wall: 38450.3, 0.0089141/step, 11.2553 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45454500 1901.7069 10373.4293 6836.3772 90.9779 -67536.0599 -640.3659 0.0000 0.0000 21778.6144 -27195.3202 307.7646 -48973.9345 -27030.3694 309.7799 77.4724 77.4207 311954.5872 5.0858 4.1836 LDB: ============= START OF LOAD BALANCING ============== 38455.8 LDB: ============== END OF LOAD BALANCING =============== 38455.8 LDB: =============== DONE WITH MIGRATION ================ 38455.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38456.2 LDB: Largest compute 2537 load 0.039682 is 13.2% of average load 0.301422 LDB: Average compute 0.011346 is 3.8% of average load 0.301422 LDB: TIME 38456.2 LOAD: AVG 0.301422 MAX 0.325213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38456.2 LOAD: AVG 0.301422 MAX 0.325213 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38456.2 LOAD: AVG 0.301422 MAX 0.319451 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38456.2 LDB: =============== DONE WITH MIGRATION ================ 38456.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45455000 WRITING COORDINATES TO RESTART FILE AT STEP 45455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45455000 -18.0842 -77.0672 -86.573 -77.0672 715.981 -206.582 -86.573 -206.582 387.1 GPRESSURE: 45455000 97.6557 4.16454 -40.9107 -24.0705 595.074 -125.7 -200.398 -139.3 503.111 PRESSAVG: 45455000 -18.8648 -83.3533 -17.398 -83.3533 5.6518 -56.6024 -17.398 -56.6024 -5.02109 GPRESSAVG: 45455000 -16.2609 -82.6987 -18.0208 -86.2633 5.56204 -56.8863 -17.966 -56.029 -4.61037 TIMING: 45455000 CPU: 38454.8, 0.00897516/step Wall: 38454.8, 0.00897516/step, 11.3311 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45455000 1866.5731 10287.6669 6745.8918 73.4881 -68115.5599 -174.6549 0.0000 0.0000 21922.1680 -27394.4268 309.7932 -49316.5948 -27211.9511 310.1670 361.6657 398.6135 311833.9429 -6.0780 -5.1031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45455000 WRITING VELOCITIES TO RESTART FILE AT STEP 45455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45455500 -320.373 -3.78597 -454.181 -3.78597 425.304 556.938 -454.181 556.938 714.52 GPRESSURE: 45455500 -152.61 43.5154 -357.875 29.3111 385.533 495.498 -346.643 570.873 606.286 PRESSAVG: 45455500 4.5128 -32.7696 45.0307 -32.7696 -13.0555 3.39376 45.0307 3.39376 -13.0171 GPRESSAVG: 45455500 6.32887 -32.0194 46.5644 -31.3308 -13.1191 3.64353 44.8435 1.86553 -13.2528 TIMING: 45455500 CPU: 38459.2, 0.00891426/step Wall: 38459.2, 0.00891426/step, 11.253 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45455500 1877.6433 10315.1324 6851.5068 78.1876 -68064.7457 -400.4444 0.0000 0.0000 21839.5904 -27503.1296 308.6263 -49342.7201 -27333.7736 309.8737 273.1503 279.7362 311173.8337 -7.1866 -6.6810 PRESSURE: 45456000 -476.073 -226.841 -189.885 -226.841 -173.747 145.594 -189.885 145.594 329.564 GPRESSURE: 45456000 -347.035 -203.567 -123.48 -179.187 -257.441 44.9115 110.951 261.306 414.455 PRESSAVG: 45456000 -29.9163 -39.9494 -2.47067 -39.9494 -7.20033 1.91729 -2.47067 1.91729 1.72582 GPRESSAVG: 45456000 -31.5796 -37.7188 -4.55484 -39.5895 -7.67396 1.14347 -3.0693 1.98901 2.1385 TIMING: 45456000 CPU: 38463.7, 0.00889595/step Wall: 38463.7, 0.00889595/step, 11.2287 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45456000 1869.6068 10483.2487 6909.8498 76.1052 -67988.2481 -540.4973 0.0000 0.0000 22140.1477 -27049.7871 312.8736 -49189.9349 -26877.7081 310.6157 -106.7521 -63.3401 311059.0134 -11.7969 -12.3717 PRESSURE: 45456500 489.326 257.005 165.893 257.005 518.52 -8.12902 165.893 -8.12902 -141.885 GPRESSURE: 45456500 347.941 371.589 -61.9984 164.413 575.822 -130.571 26.5884 -205.167 -39.1365 PRESSAVG: 45456500 -13.8761 -59.9926 -34.6166 -59.9926 38.5468 -3.45409 -34.6166 -3.45409 16.433 GPRESSAVG: 45456500 -13.8843 -62.4602 -36.5968 -58.8572 38.7371 -4.07262 -37.3621 -5.11835 15.834 TIMING: 45456500 CPU: 38468.2, 0.00895327/step Wall: 38468.2, 0.00895327/step, 11.2998 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45456500 1901.8729 10260.3935 6796.6166 90.7585 -67883.2530 -416.1670 0.0000 0.0000 21730.1355 -27519.6429 307.0795 -49249.7784 -27348.5351 310.5273 288.6535 294.8756 310937.6933 13.7012 13.5623 LDB: ============= START OF LOAD BALANCING ============== 38470.1 LDB: ============== END OF LOAD BALANCING =============== 38470.1 LDB: =============== DONE WITH MIGRATION ================ 38470.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38470.5 LDB: Largest compute 280 load 0.040810 is 13.6% of average load 0.301058 LDB: Average compute 0.011346 is 3.8% of average load 0.301058 LDB: TIME 38470.5 LOAD: AVG 0.301058 MAX 0.323266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38470.5 LOAD: AVG 0.301058 MAX 0.323266 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38470.5 LOAD: AVG 0.301058 MAX 0.319073 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38470.5 LDB: =============== DONE WITH MIGRATION ================ 38470.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45457000 -464.203 -13.0164 46.1128 -13.0164 355.167 17.3469 46.1128 17.3469 -87.3566 GPRESSURE: 45457000 -319.734 145.888 61.3403 76.3035 256.644 57.9801 261.557 -48.9756 -61.7578 PRESSAVG: 45457000 -19.2258 -60.9921 -3.54876 -60.9921 24.6916 9.05834 -3.54876 9.05834 33.0978 GPRESSAVG: 45457000 -17.7839 -63.9674 -3.94568 -61.5582 24.2188 11.6715 -2.43416 10.3328 32.916 TIMING: 45457000 CPU: 38472.6, 0.00894213/step Wall: 38472.6, 0.00894213/step, 11.2845 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45457000 1869.3422 10422.3834 6859.9768 67.2689 -67947.2652 -409.4304 0.0000 0.0000 21872.1461 -27265.5783 309.0863 -49137.7244 -27102.0807 310.0024 -65.4641 -41.6162 312085.6031 12.8545 13.1170 PRESSURE: 45457500 70.37 -127.315 -41.7348 -127.315 -433.927 -73.9079 -41.7348 -73.9079 59.2628 GPRESSURE: 45457500 212.881 -78.8267 -32.384 -263.557 -437.555 -47.6058 59.0332 78.95 -136.261 PRESSAVG: 45457500 -74.0732 -34.8842 22.7618 -34.8842 50.6918 -75.5502 22.7618 -75.5502 -22.8433 GPRESSAVG: 45457500 -73.0677 -35.2408 20.6127 -36.7569 50.1025 -75.7187 23.8699 -75.7894 -22.4662 TIMING: 45457500 CPU: 38477.1, 0.00889485/step Wall: 38477.1, 0.00889485/step, 11.2236 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45457500 1874.7611 10273.9001 6858.5689 86.2293 -67470.7035 -831.5885 0.0000 0.0000 21846.9796 -27361.8530 308.7307 -49208.8326 -27182.0799 310.3885 -101.4313 -120.3117 310660.4971 -15.4082 -15.1438 PRESSURE: 45458000 -142.259 -234.5 -78.2496 -234.5 75.5985 163.054 -78.2496 163.054 -81.6441 GPRESSURE: 45458000 -260.886 -136.546 -153.163 -216.731 121.584 -62.1938 -64.9488 71.9842 -22.9375 PRESSAVG: 45458000 42.6499 -32.2695 23.571 -32.2695 0.695607 -14.1767 23.571 -14.1767 9.35867 GPRESSAVG: 45458000 42.4163 -33.6933 24.5792 -32.2367 2.00545 -15.2654 22.5305 -14.3446 9.98413 TIMING: 45458000 CPU: 38481.5, 0.00888838/step Wall: 38481.5, 0.00888838/step, 11.2142 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45458000 1861.0700 10329.7850 6849.1650 77.5334 -67526.0995 -702.0547 0.0000 0.0000 21894.5307 -27216.0702 309.4027 -49110.6009 -27044.3569 309.1805 -49.4349 -54.0798 312800.8787 17.5681 18.1353 LDB: ============= START OF LOAD BALANCING ============== 38484.4 LDB: ============== END OF LOAD BALANCING =============== 38484.4 LDB: =============== DONE WITH MIGRATION ================ 38484.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38484.7 LDB: Largest compute 110 load 0.038942 is 12.9% of average load 0.300780 LDB: Average compute 0.011352 is 3.8% of average load 0.300780 LDB: TIME 38484.7 LOAD: AVG 0.30078 MAX 0.325841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38484.7 LOAD: AVG 0.30078 MAX 0.325841 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38484.7 LOAD: AVG 0.30078 MAX 0.317849 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38484.7 LDB: =============== DONE WITH MIGRATION ================ 38484.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45458500 269.445 331.656 133.568 331.656 243.427 17.8507 133.568 17.8507 -62.1152 GPRESSURE: 45458500 138.099 224.93 19.9686 241.611 328.142 231.413 36.4024 212.888 7.79523 PRESSAVG: 45458500 -11.3279 -73.0051 -39.5607 -73.0051 -6.49888 6.66691 -39.5607 6.66691 -18.5091 GPRESSAVG: 45458500 -11.9966 -71.6294 -39.6423 -72.3968 -5.54068 7.61865 -39.5154 5.92198 -17.8616 TIMING: 45458500 CPU: 38486, 0.00895379/step Wall: 38486, 0.00895379/step, 11.2954 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45458500 1932.2028 10277.0191 6858.9045 79.9520 -67460.5139 -609.2856 0.0000 0.0000 22024.4529 -26897.2682 311.2387 -48921.7211 -26723.1987 311.0956 150.2523 158.0121 310906.4982 -12.1120 -11.7996 PRESSURE: 45459000 -128.413 -201.447 -254.949 -201.447 -154.898 -246.786 -254.949 -246.786 -527.762 GPRESSURE: 45459000 -285.531 -279.693 -314.144 -158.077 -122.97 -202.675 -177.363 -243.971 -346.612 PRESSAVG: 45459000 -10.89 -33.9954 2.46933 -33.9954 0.840282 46.1805 2.46933 46.1805 6.03239 GPRESSAVG: 45459000 -10.6279 -32.2727 2.71345 -33.0807 -1.06038 47.5583 1.56889 45.1703 8.026 TIMING: 45459000 CPU: 38490.5, 0.00893686/step Wall: 38490.5, 0.00893687/step, 11.2729 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45459000 1880.9457 10268.3670 6848.0991 110.2394 -67512.6745 -619.7112 0.0000 0.0000 21923.5848 -27101.1497 309.8132 -49024.7345 -26922.0922 311.0211 -270.3575 -251.7044 311645.6880 -1.3391 -1.2208 PRESSURE: 45459500 171.523 -155.307 232.982 -155.307 609.668 -365.903 232.982 -365.903 614.881 GPRESSURE: 45459500 185.225 -363.391 376.325 -149.647 526.294 -478.904 39.5772 -204.142 725.896 PRESSAVG: 45459500 14.4721 -42.6287 26.8234 -42.6287 12.6692 -19.9938 26.8234 -19.9938 7.34944 GPRESSAVG: 45459500 15.9703 -43.0694 27.4094 -41.6273 14.1567 -20.1387 25.113 -21.1054 5.94446 TIMING: 45459500 CPU: 38494.9, 0.00889209/step Wall: 38494.9, 0.00889209/step, 11.2152 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45459500 1819.5562 10359.4960 6879.1081 83.9457 -67741.5053 -407.7574 0.0000 0.0000 21782.3379 -27224.8188 307.8172 -49007.1567 -27060.7449 310.3641 465.3571 479.1383 311880.9916 11.4969 12.0238 LDB: ============= START OF LOAD BALANCING ============== 38498.7 LDB: ============== END OF LOAD BALANCING =============== 38498.7 LDB: =============== DONE WITH MIGRATION ================ 38498.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38499 LDB: Largest compute 280 load 0.037635 is 12.5% of average load 0.301753 LDB: Average compute 0.011361 is 3.8% of average load 0.301753 LDB: TIME 38499 LOAD: AVG 0.301753 MAX 0.326635 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38499 LOAD: AVG 0.301753 MAX 0.326635 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38499 LOAD: AVG 0.301753 MAX 0.319205 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38499 LDB: =============== DONE WITH MIGRATION ================ 38499 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45460000 WRITING COORDINATES TO RESTART FILE AT STEP 45460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45460000 -512.118 -195.649 91.3388 -195.649 172.638 -172.598 91.3388 -172.598 137.883 GPRESSURE: 45460000 -298.843 -112.015 195.4 -229.483 214.659 -152.439 112.627 -96.6214 -45.6279 PRESSAVG: 45460000 14.0524 -79.5513 -5.44278 -79.5513 -18.9472 -28.1727 -5.44278 -28.1727 14.0614 GPRESSAVG: 45460000 14.0053 -80.7829 -2.65911 -82.9904 -20.0087 -28.3091 -4.40684 -27.355 13.5545 TIMING: 45460000 CPU: 38499.4, 0.00897013/step Wall: 38499.4, 0.00897013/step, 11.3123 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45460000 1886.3685 10340.7167 6894.8573 78.8487 -67588.4912 -653.4776 0.0000 0.0000 21856.6943 -27184.4834 308.8680 -49041.1778 -27014.2675 309.6328 -67.1991 -43.2706 310183.8703 3.0555 2.5170 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45460000 PRESSURE: 45460500 -167.303 -227.41 119.326 -227.41 -155.779 -160.552 119.326 -160.552 -519.225 GPRESSURE: 45460500 -169.734 -46.2732 190.601 -253.162 -182.816 -179.461 -141.887 148.949 -446.817 PRESSAVG: 45460500 -85.5077 -32.9424 6.91433 -32.9424 58.9677 10.1864 6.91433 10.1864 10.8435 GPRESSAVG: 45460500 -86.0731 -33.1852 7.02923 -28.5194 57.982 10.3022 5.01591 10.5 11.6485 TIMING: 45460500 CPU: 38503.9, 0.00889426/step Wall: 38503.9, 0.00889426/step, 11.2154 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45460500 1846.2674 10394.4081 6845.3239 71.9933 -67448.5421 -641.5103 0.0000 0.0000 21951.1709 -26980.8888 310.2031 -48932.0597 -26811.9089 310.7158 -280.7693 -266.4555 311357.5133 -5.2322 -5.4809 PRESSURE: 45461000 226.279 15.6575 1.13431 15.6575 129.142 -148.554 1.13431 -148.554 50.9834 GPRESSURE: 45461000 208.208 136.173 35.5504 118.272 131.706 -110.153 200.374 -125.907 74.8823 PRESSAVG: 45461000 -37.1227 -22.5263 40.4172 -22.5263 68.5384 23.0182 40.4172 23.0182 10.2736 GPRESSAVG: 45461000 -39.0055 -21.8484 40.6155 -25.1756 68.2034 22.5599 38.7724 22.5673 11.5706 TIMING: 45461000 CPU: 38508.3, 0.00893367/step Wall: 38508.3, 0.00893367/step, 11.2639 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45461000 1801.0318 10251.3720 6868.0699 81.7506 -67412.1925 -697.3105 0.0000 0.0000 21960.2758 -27147.0029 310.3317 -49107.2787 -26967.9928 310.1023 135.4684 138.2653 310792.0899 13.8964 13.5895 LDB: ============= START OF LOAD BALANCING ============== 38513 LDB: ============== END OF LOAD BALANCING =============== 38513 LDB: =============== DONE WITH MIGRATION ================ 38513 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38513.3 LDB: Largest compute 2558 load 0.037059 is 12.3% of average load 0.300320 LDB: Average compute 0.011319 is 3.8% of average load 0.300320 LDB: TIME 38513.3 LOAD: AVG 0.30032 MAX 0.32409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38513.3 LOAD: AVG 0.30032 MAX 0.32409 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38513.3 LOAD: AVG 0.30032 MAX 0.318302 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38513.3 LDB: =============== DONE WITH MIGRATION ================ 38513.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45461500 390.243 -54.4469 744.864 -54.4469 -554.347 -547.834 744.864 -547.834 777.936 GPRESSURE: 45461500 345.825 -51.9976 411.729 -86.2417 -492.914 -421.86 465.89 -571.215 734.404 PRESSAVG: 45461500 -23.4818 10.5747 32.2347 10.5747 -39.0973 -6.44635 32.2347 -6.44635 -19.348 GPRESSAVG: 45461500 -22.3483 9.98995 31.6947 12.2443 -36.8427 -5.23933 31.845 -7.73229 -19.4751 TIMING: 45461500 CPU: 38512.8, 0.00898674/step Wall: 38512.8, 0.00898674/step, 11.3295 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45461500 1892.0167 10457.6856 6901.1972 76.7833 -67719.6107 -438.8205 0.0000 0.0000 21925.9260 -26904.8223 309.8463 -48830.7483 -26728.3339 310.8993 204.6107 195.7716 311767.0747 -27.3090 -26.2220 PRESSURE: 45462000 94.2529 -179.132 445.089 -179.132 275.162 -252.875 445.089 -252.875 355.652 GPRESSURE: 45462000 149.447 -79.4164 336.919 -257.249 263.112 -222.325 389.293 -271.949 391.119 PRESSAVG: 45462000 -43.6491 -26.3702 -48.5556 -26.3702 3.71216 -10.7206 -48.5556 -10.7206 42.8138 GPRESSAVG: 45462000 -42.7262 -25.7239 -47.8012 -28.1958 3.07405 -12.8276 -46.6376 -9.41525 43.1034 TIMING: 45462000 CPU: 38517.3, 0.00892155/step Wall: 38517.3, 0.00892155/step, 11.2461 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45462000 1876.9923 10406.8318 6790.4961 79.9683 -67768.2534 -453.8686 0.0000 0.0000 22074.1973 -26993.6362 311.9416 -49067.8335 -26824.2582 311.2551 241.6891 267.8924 309863.4656 0.9590 1.1504 PRESSURE: 45462500 -442.47 -250.76 -33.5909 -250.76 -224.049 8.84674 -33.5909 8.84674 115.884 GPRESSURE: 45462500 -534.295 -230.896 120.715 -135.554 -9.61414 -97.0601 85.8125 99.4558 83.3077 PRESSAVG: 45462500 -89.1442 -28.1067 16.8947 -28.1067 71.7834 -55.1181 16.8947 -55.1181 -16.5395 GPRESSAVG: 45462500 -87.2892 -27.5233 16.092 -28.5482 70.5077 -54.7488 19.1571 -55.5627 -18.1365 TIMING: 45462500 CPU: 38521.7, 0.00890981/step Wall: 38521.7, 0.00890981/step, 11.2301 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45462500 1910.8273 10396.9008 6842.7882 76.0618 -67479.6788 -785.3274 0.0000 0.0000 21879.4995 -27158.9286 309.1903 -49038.4281 -26986.6353 310.7720 -183.5450 -153.5338 310753.6534 -11.3001 -11.6393 LDB: ============= START OF LOAD BALANCING ============== 38527.2 LDB: ============== END OF LOAD BALANCING =============== 38527.2 LDB: =============== DONE WITH MIGRATION ================ 38527.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38527.6 LDB: Largest compute 280 load 0.038733 is 12.9% of average load 0.300702 LDB: Average compute 0.011372 is 3.8% of average load 0.300702 LDB: TIME 38527.6 LOAD: AVG 0.300702 MAX 0.32342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38527.6 LOAD: AVG 0.300702 MAX 0.32342 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38527.6 LOAD: AVG 0.300702 MAX 0.318525 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38527.6 LDB: =============== DONE WITH MIGRATION ================ 38527.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45463000 545.028 273.132 -186.093 273.132 306.882 240.663 -186.093 240.663 794.249 GPRESSURE: 45463000 518.451 83.4563 -305.025 195.806 322.314 243.569 64.6755 153.778 876.313 PRESSAVG: 45463000 27.3976 -29.9462 13.4281 -29.9462 -50.6293 -0.157707 13.4281 -0.157707 20.9784 GPRESSAVG: 45463000 25.7483 -30.3401 14.4249 -29.4372 -52.8958 -0.27016 11.6031 -2.10246 21.3998 TIMING: 45463000 CPU: 38526.2, 0.00894708/step Wall: 38526.2, 0.00894708/step, 11.2758 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45463000 1903.6623 10319.2777 6849.6744 70.4963 -67787.4012 -471.8589 0.0000 0.0000 21912.1038 -27204.0457 309.6510 -49116.1495 -27029.1749 310.1172 548.7195 572.3593 310799.7681 -0.7511 -1.9159 PRESSURE: 45463500 -450.68 -213.081 329.663 -213.081 10.5655 35.844 329.663 35.844 224.552 GPRESSURE: 45463500 -280.392 -127.703 249.183 -154.58 51.8537 35.8544 270.889 14.1161 120.111 PRESSAVG: 45463500 -68.3036 -76.8132 -0.53952 -76.8132 9.78779 -31.8814 -0.53952 -31.8814 -23.9984 GPRESSAVG: 45463500 -66.8435 -77.0015 -1.59844 -75.4351 8.43118 -31.7852 2.06233 -32.4119 -25.1677 TIMING: 45463500 CPU: 38530.6, 0.00886254/step Wall: 38530.6, 0.00886254/step, 11.168 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45463500 1875.4662 10371.1240 6822.7445 83.5393 -67891.1601 -511.7966 0.0000 0.0000 21868.4069 -27381.6758 309.0335 -49250.0827 -27210.6399 309.6535 -71.8543 -36.1423 311766.1905 -27.5047 -27.8600 PRESSURE: 45464000 773.205 -165.469 -154.02 -165.469 -219.426 -525.907 -154.02 -525.907 -15.1829 GPRESSURE: 45464000 900.883 -286.765 37.123 -201.742 -207.277 -453.928 56.9141 -489.811 -132.106 PRESSAVG: 45464000 24.4247 -101.022 24.7077 -101.022 -26.8369 -48.5694 24.7077 -48.5694 16.6187 GPRESSAVG: 45464000 23.6393 -100.753 27.7114 -101.976 -26.9587 -48.1075 22.9724 -48.7429 18.3665 TIMING: 45464000 CPU: 38535.1, 0.00888867/step Wall: 38535.1, 0.00888867/step, 11.1997 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45464000 1852.7012 10398.0206 6816.0526 74.6997 -67716.9666 -482.9998 0.0000 0.0000 21730.7652 -27327.7271 307.0884 -49058.4922 -27163.7667 309.1265 179.5318 187.1666 311158.2582 4.7355 5.0157 PRESSURE: 45464500 -97.6655 17.87 33.2144 17.87 -27.2253 -264.656 33.2144 -264.656 66.0684 GPRESSURE: 45464500 -35.7606 -3.89325 45.6033 -14.9205 -82.3415 -169.863 110.134 -100.181 139.385 PRESSAVG: 45464500 -4.88018 -86.429 -2.39296 -86.429 6.75797 -74.8565 -2.39296 -74.8565 10.7763 GPRESSAVG: 45464500 -5.11563 -86.5282 -3.97232 -86.3961 5.98027 -74.8158 -1.58848 -75.9738 11.1875 TIMING: 45464500 CPU: 38539.5, 0.00890513/step Wall: 38539.5, 0.00890513/step, 11.2192 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45464500 1890.1209 10341.9460 6853.8864 84.2617 -67819.1404 -579.0892 0.0000 0.0000 21866.3985 -27361.6162 309.0051 -49228.0147 -27189.9072 309.5161 -19.6075 7.0943 310066.6430 4.2180 4.0174 LDB: ============= START OF LOAD BALANCING ============== 38541.5 LDB: ============== END OF LOAD BALANCING =============== 38541.5 LDB: =============== DONE WITH MIGRATION ================ 38541.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38541.8 LDB: Largest compute 2530 load 0.038173 is 12.6% of average load 0.301984 LDB: Average compute 0.011387 is 3.8% of average load 0.301984 LDB: TIME 38541.8 LOAD: AVG 0.301984 MAX 0.331772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38541.8 LOAD: AVG 0.301984 MAX 0.331772 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38541.8 LOAD: AVG 0.301984 MAX 0.319927 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38541.8 LDB: =============== DONE WITH MIGRATION ================ 38541.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45465000 WRITING COORDINATES TO RESTART FILE AT STEP 45465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45465000 -616.909 -170.842 -48.4511 -170.842 -349.697 -198.194 -48.4511 -198.194 570.996 GPRESSURE: 45465000 -467.015 -289.22 34.018 -196.393 -384.871 -285.109 128.319 -111.063 510.514 PRESSAVG: 45465000 -41.9892 -37.5471 20.4723 -37.5471 -4.88367 -43.9951 20.4723 -43.9951 36.5167 GPRESSAVG: 45465000 -42.0069 -38.3578 21.5551 -36.4738 -3.71515 -43.9704 21.4175 -43.9349 35.5764 TIMING: 45465000 CPU: 38544, 0.00900948/step Wall: 38544, 0.00900948/step, 11.3494 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45465000 1891.9640 10395.8845 6871.0657 78.6938 -67796.7728 -663.9032 0.0000 0.0000 21946.5364 -27276.5317 310.1376 -49223.0680 -27110.1525 309.9370 -131.8699 -113.7907 310705.2267 -3.4521 -3.3819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45465000 PRESSURE: 45465500 59.2273 18.5581 -206.511 18.5581 497.906 248.921 -206.511 248.921 286.517 GPRESSURE: 45465500 304.247 131.295 29.5036 -306.112 304.365 190.508 8.78289 277.676 238.333 PRESSAVG: 45465500 9.92353 -16.3355 15.5615 -16.3355 2.51473 -8.2659 15.5615 -8.2659 37.9236 GPRESSAVG: 45465500 9.56254 -15.8797 14.7162 -16.9871 3.68793 -7.70955 15.3622 -6.99416 35.9142 TIMING: 45465500 CPU: 38548.5, 0.00891395/step Wall: 38548.5, 0.00891394/step, 11.2279 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45465500 1835.2807 10494.3020 6884.8480 77.9721 -67941.0439 -501.6341 0.0000 0.0000 21993.1901 -27157.0849 310.7969 -49150.2751 -26982.9025 311.0230 281.2169 282.3148 310923.9175 16.7873 16.3882 PRESSURE: 45466000 -720.122 -17.1617 145.376 -17.1617 -450.139 72.8787 145.376 72.8787 -63.2433 GPRESSURE: 45466000 -613.168 8.33172 86.9624 178.718 -363.641 61.4671 216.431 -99.9957 -210.534 PRESSAVG: 45466000 -6.65212 -9.80635 74.5621 -9.80635 15.2055 -6.30388 74.5621 -6.30388 -31.5422 GPRESSAVG: 45466000 -7.89618 -8.70925 72.6327 -8.97284 15.8777 -6.63733 75.8848 -5.32467 -31.6203 TIMING: 45466000 CPU: 38552.9, 0.00891181/step Wall: 38552.9, 0.00891181/step, 11.2239 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45466000 1851.0973 10311.6567 6863.1805 82.5933 -67852.4909 -496.8283 0.0000 0.0000 21914.6703 -27326.1211 309.6873 -49240.7914 -27157.5620 309.7122 -411.1680 -395.7812 310571.9354 -7.6629 -7.8796 LDB: ============= START OF LOAD BALANCING ============== 38555.8 LDB: ============== END OF LOAD BALANCING =============== 38555.8 LDB: =============== DONE WITH MIGRATION ================ 38555.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38556.1 LDB: Largest compute 280 load 0.040590 is 13.5% of average load 0.301346 LDB: Average compute 0.011362 is 3.8% of average load 0.301346 LDB: TIME 38556.1 LOAD: AVG 0.301346 MAX 0.323065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38556.1 LOAD: AVG 0.301346 MAX 0.323065 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38556.1 LOAD: AVG 0.301346 MAX 0.316683 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38556.1 LDB: =============== DONE WITH MIGRATION ================ 38556.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45466500 -325.074 138.28 -49.772 138.28 19.353 31.9784 -49.772 31.9784 363.698 GPRESSURE: 45466500 -334.896 84.1663 -14.6558 31.546 -12.6939 46.6767 -173.415 -33.5911 456.083 PRESSAVG: 45466500 -23.7965 25.7498 6.8671 25.7498 12.2938 -40.1687 6.8671 -40.1687 -14.3379 GPRESSAVG: 45466500 -25.2337 24.414 7.00707 25.5101 10.7868 -41.9429 6.76357 -40.1957 -15.3685 TIMING: 45466500 CPU: 38557.4, 0.00892052/step Wall: 38557.4, 0.00892052/step, 11.2337 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45466500 1907.1905 10329.2299 6904.0958 94.2909 -67631.4073 -665.5779 0.0000 0.0000 21974.6701 -27087.5080 310.5352 -49062.1781 -26912.7634 309.1785 19.3257 36.1645 311102.9322 -8.6135 -9.9385 PRESSURE: 45467000 5.43792 94.6085 -286.12 94.6085 -201.63 49.5395 -286.12 49.5395 1124.15 GPRESSURE: 45467000 82.7925 178.801 -137.549 34.998 -75 228.29 -530.85 -169.909 892.292 PRESSAVG: 45467000 -9.54879 -36.7013 -4.71215 -36.7013 77.8893 -16.898 -4.71215 -16.898 39.5575 GPRESSAVG: 45467000 -7.51131 -35.7672 -5.11822 -36.236 77.0322 -16.3685 -3.96815 -14.8403 40.6468 TIMING: 45467000 CPU: 38561.9, 0.00894368/step Wall: 38561.9, 0.00894368/step, 11.2616 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45467000 1837.4516 10444.4300 6912.9634 86.8854 -67954.8667 -435.6032 0.0000 0.0000 22062.2775 -27046.4620 311.7732 -49108.7395 -26879.4639 310.2152 309.3192 300.0281 311189.4077 35.9660 36.7226 PRESSURE: 45467500 386.882 255.829 -142.045 255.829 -327.223 -90.9209 -142.045 -90.9209 576.107 GPRESSURE: 45467500 419.348 112.834 -225.748 436.129 -176.2 -332.812 -105.652 118.828 455.763 PRESSAVG: 45467500 5.76215 -29.7969 -11.6934 -29.7969 7.15976 80.0413 -11.6934 80.0413 -7.16485 GPRESSAVG: 45467500 5.46071 -30.3058 -12.8707 -30.1839 7.14404 79.2254 -12.0487 78.7728 -5.36642 TIMING: 45467500 CPU: 38566.3, 0.00893777/step Wall: 38566.3, 0.00893777/step, 11.2529 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45467500 1892.2672 10471.2178 6842.1886 82.0403 -67701.4179 -517.4104 0.0000 0.0000 22051.0770 -26880.0375 311.6149 -48931.1145 -26706.8697 310.8945 211.9222 232.9703 311897.6827 1.9190 2.4128 LDB: ============= START OF LOAD BALANCING ============== 38570.1 LDB: ============== END OF LOAD BALANCING =============== 38570.1 LDB: =============== DONE WITH MIGRATION ================ 38570.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38570.4 LDB: Largest compute 280 load 0.042925 is 14.3% of average load 0.300294 LDB: Average compute 0.011328 is 3.8% of average load 0.300294 LDB: TIME 38570.5 LOAD: AVG 0.300294 MAX 0.325147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38570.5 LOAD: AVG 0.300294 MAX 0.325147 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38570.5 LOAD: AVG 0.300294 MAX 0.317828 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38570.5 LDB: =============== DONE WITH MIGRATION ================ 38570.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45468000 729.285 27.8713 -225.294 27.8713 694.684 198.23 -225.294 198.23 881.766 GPRESSURE: 45468000 701.218 72.5097 -309.375 120.195 860.127 171.918 -172.695 99.2575 815.718 PRESSAVG: 45468000 -2.37939 41.7745 28.5428 41.7745 13.2857 51.1944 28.5428 51.1944 -9.74849 GPRESSAVG: 45468000 -2.14899 44.627 30.0517 42.5855 12.2195 51.8775 28.7439 51.2727 -11.5266 TIMING: 45468000 CPU: 38570.8, 0.00895807/step Wall: 38570.8, 0.00895807/step, 11.2772 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45468000 1880.7160 10409.0379 6854.0087 78.2500 -67930.3416 -383.1646 0.0000 0.0000 22005.8331 -27085.6604 310.9755 -49091.4935 -26913.7127 310.9845 768.5781 792.3543 310599.8883 0.3859 -0.4854 PRESSURE: 45468500 -246.986 65.4068 173.67 65.4068 -104.605 -396.127 173.67 -396.127 -315.057 GPRESSURE: 45468500 -172.361 61.2344 143.619 39.882 -32.7178 -379.292 119.855 -261.316 -370.854 PRESSAVG: 45468500 60.7554 -43.8981 -47.4763 -43.8981 -33.208 18.6862 -47.4763 18.6862 32.1057 GPRESSAVG: 45468500 60.6666 -45.0165 -46.3667 -43.3022 -33.3247 18.5428 -48.6171 19.5354 32.2463 TIMING: 45468500 CPU: 38575.3, 0.00890343/step Wall: 38575.3, 0.00890343/step, 11.2072 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45468500 1868.9649 10337.7986 6824.5691 88.3583 -67597.7645 -781.7153 0.0000 0.0000 21962.3811 -27297.4079 310.3615 -49259.7890 -27117.7949 309.7729 -222.2160 -191.9776 310637.3156 19.8844 19.8627 PRESSURE: 45469000 171.957 610.538 -537.262 610.538 -339.554 -110.641 -537.262 -110.641 -271.174 GPRESSURE: 45469000 92.1713 370.446 -356.91 489.477 -395.113 -161.981 -757.551 -71.8029 -84.0661 PRESSAVG: 45469000 -7.45915 -58.4868 -54.1735 -58.4868 0.149565 -46.4881 -54.1735 -46.4881 -32.3925 GPRESSAVG: 45469000 -7.72678 -59.7782 -54.7592 -59.0567 -1.17328 -46.3111 -52.8088 -43.9218 -31.6684 TIMING: 45469000 CPU: 38579.7, 0.00887463/step Wall: 38579.7, 0.00887463/step, 11.1697 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45469000 1928.9114 10381.0474 6876.2733 81.5799 -67796.0997 -391.5582 0.0000 0.0000 21926.3698 -26993.4761 309.8526 -48919.8459 -26827.0995 309.8401 -146.2569 -129.0025 311963.5587 -13.2340 -13.5228 LDB: ============= START OF LOAD BALANCING ============== 38584.3 LDB: ============== END OF LOAD BALANCING =============== 38584.3 LDB: =============== DONE WITH MIGRATION ================ 38584.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38584.7 LDB: Largest compute 110 load 0.040068 is 13.3% of average load 0.300700 LDB: Average compute 0.011345 is 3.8% of average load 0.300700 LDB: TIME 38584.7 LOAD: AVG 0.3007 MAX 0.331625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38584.7 LOAD: AVG 0.3007 MAX 0.331625 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38584.7 LOAD: AVG 0.3007 MAX 0.318434 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38584.7 LDB: =============== DONE WITH MIGRATION ================ 38584.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45469500 -439.134 -237.843 145.851 -237.843 118.135 97.073 145.851 97.073 -225.004 GPRESSURE: 45469500 -462.279 -328.494 33.454 -52.2581 184.715 -73.5099 173.871 95.7267 -189.13 PRESSAVG: 45469500 31.116 -12.0687 -44.2557 -12.0687 -40.7783 17.0296 -44.2557 17.0296 -8.81667 GPRESSAVG: 45469500 33.1574 -12.1467 -44.6176 -11.8307 -39.2141 15.5486 -47.108 17.6059 -9.67865 TIMING: 45469500 CPU: 38584.2, 0.00895532/step Wall: 38584.2, 0.00895532/step, 11.27 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45469500 1863.9100 10457.6242 6899.2315 87.6957 -67534.3893 -815.0083 0.0000 0.0000 21995.8353 -27045.1009 310.8343 -49040.9362 -26868.3394 310.7148 -182.0011 -155.5646 311343.4798 -6.1596 -5.2451 WRITING COORDINATES TO DCD FILE AT STEP 45470000 WRITING COORDINATES TO RESTART FILE AT STEP 45470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45470000 170.108 286.132 189.35 286.132 213.824 70.8256 189.35 70.8256 10.102 GPRESSURE: 45470000 59.2818 90.0739 243.617 233.845 378.873 90.6586 175.71 -42.7041 -27.9108 PRESSAVG: 45470000 2.22958 36.7784 -11.8386 36.7784 10.2795 -37.0369 -11.8386 -37.0369 3.90954 GPRESSAVG: 45470000 1.43027 35.0323 -10.5603 37.1626 9.88875 -37.7742 -11.8722 -38.2219 3.76231 TIMING: 45470000 CPU: 38588.6, 0.00890477/step Wall: 38588.6, 0.00890477/step, 11.2052 hours remaining, 3756.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45470000 1893.5046 10455.1601 6959.7229 87.1378 -67655.8413 -886.2083 0.0000 0.0000 21981.5677 -27164.9565 310.6326 -49146.5242 -26990.3474 311.2203 131.3448 136.7481 308605.1164 5.4729 5.0271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45470000 PRESSURE: 45470500 -353.853 212.803 -45.2568 212.803 519.251 237.035 -45.2568 237.035 342.068 GPRESSURE: 45470500 -221.467 175.854 -38.8877 307.408 506.048 223.6 -99.84 219.898 300.696 PRESSAVG: 45470500 -5.48966 -63.6891 -32.4814 -63.6891 0.69136 -41.6265 -32.4814 -41.6265 15.0778 GPRESSAVG: 45470500 -5.10727 -62.3416 -33.3219 -60.3949 0.856727 -43.3429 -31.8488 -39.5062 15.3602 TIMING: 45470500 CPU: 38593.1, 0.00890975/step Wall: 38593.1, 0.00890975/step, 11.2102 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45470500 1829.0645 10207.9539 6913.2893 77.5618 -67504.4777 -503.1385 0.0000 0.0000 21767.2598 -27212.4868 307.6041 -48979.7466 -27039.8205 309.5612 169.1553 195.0921 311921.0703 3.4265 3.7032 LDB: ============= START OF LOAD BALANCING ============== 38598.6 LDB: ============== END OF LOAD BALANCING =============== 38598.6 LDB: =============== DONE WITH MIGRATION ================ 38598.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38599 LDB: Largest compute 280 load 0.040743 is 13.5% of average load 0.300748 LDB: Average compute 0.011360 is 3.8% of average load 0.300748 LDB: TIME 38599 LOAD: AVG 0.300748 MAX 0.325754 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38599 LOAD: AVG 0.300748 MAX 0.325754 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38599 LOAD: AVG 0.300748 MAX 0.318355 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38599 LDB: =============== DONE WITH MIGRATION ================ 38599 Info: useSync: 1 useProxySync: 0 PRESSURE: 45471000 514.673 32.8714 -46.5138 32.8714 -391.235 44.6136 -46.5138 44.6136 -262.535 GPRESSURE: 45471000 472.101 218.561 -66.1382 65.7672 -390.933 -30.8324 -6.12871 41.7423 -183.789 PRESSAVG: 45471000 53.726 -100.91 -29.3284 -100.91 -36.163 24.054 -29.3284 24.054 9.75693 GPRESSAVG: 45471000 55.173 -100.221 -29.0119 -103.21 -36.7233 25.4775 -29.3087 23.2075 10.4406 TIMING: 45471000 CPU: 38597.5, 0.00889303/step Wall: 38597.5, 0.00889303/step, 11.1879 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45471000 1927.7036 10264.2731 6891.2120 80.1441 -67831.4945 -385.4401 0.0000 0.0000 21874.7782 -27178.8235 309.1235 -49053.6017 -27021.8510 309.4354 -46.3656 -34.2068 311378.1070 9.1066 9.6301 PRESSURE: 45471500 10.3864 -124.33 317.787 -124.33 -326.434 456.899 317.787 456.899 -207.382 GPRESSURE: 45471500 -39.6105 8.12617 256.371 -136.173 -327.482 538.436 179.558 295.612 -142.34 PRESSAVG: 45471500 -22.3877 -9.70232 12.341 -9.70232 -13.2 -56.0857 12.341 -56.0857 4.6548 GPRESSAVG: 45471500 -22.4793 -11.686 12.2582 -11.4694 -14.1956 -56.1262 12.3807 -57.0559 4.65973 TIMING: 45471500 CPU: 38602, 0.0088739/step Wall: 38602, 0.0088739/step, 11.1626 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45471500 1899.4711 10273.1531 6931.1497 80.6816 -67512.8083 -750.2368 0.0000 0.0000 22014.2601 -27064.3295 311.0946 -49078.5896 -26903.3754 310.6731 -174.4765 -169.8109 311790.8715 -10.3110 -10.6717 PRESSURE: 45472000 -37.1465 28.38 -6.50908 28.38 255.081 235.441 -6.50908 235.441 -290.765 GPRESSURE: 45472000 -53.4186 -82.3497 81.8009 -77.3861 342.714 329.668 -151.023 154.508 -320.956 PRESSAVG: 45472000 -43.7715 -33.0736 -19.3754 -33.0736 25.9977 58.592 -19.3754 58.592 -42.2951 GPRESSAVG: 45472000 -43.8239 -34.1105 -20.7713 -32.3551 27.821 59.636 -17.6141 57.2904 -42.4667 TIMING: 45472000 CPU: 38606.5, 0.00899038/step Wall: 38606.5, 0.00899038/step, 11.3079 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45472000 1855.2797 10256.6383 6907.2129 80.3744 -67764.2091 -585.5046 0.0000 0.0000 22108.9289 -27141.2795 312.4324 -49250.2084 -26963.0696 310.2609 -24.2769 -10.5536 311142.7213 -20.0229 -19.4899 PRESSURE: 45472500 173.009 -307.492 293.829 -307.492 161.691 81.7863 293.829 81.7863 -410.736 GPRESSURE: 45472500 256.787 -290.945 217.455 -321.283 49.6693 161.672 149.949 231.806 -389.296 PRESSAVG: 45472500 -10.5895 -8.96942 -19.2241 -8.96942 13.5177 -3.90362 -19.2241 -3.90362 14.222 GPRESSAVG: 45472500 -11.672 -7.52027 -20.1207 -10.2966 13.8666 -3.37808 -21.2287 -2.26065 14.2295 TIMING: 45472500 CPU: 38610.9, 0.00892011/step Wall: 38610.9, 0.00892011/step, 11.2183 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45472500 1850.5794 10321.2596 6905.8506 79.1849 -67760.8464 -522.5399 0.0000 0.0000 21759.3996 -27367.1122 307.4931 -49126.5118 -27197.2933 309.9180 -25.3454 -27.6132 311134.7693 5.7167 5.4747 LDB: ============= START OF LOAD BALANCING ============== 38612.9 LDB: ============== END OF LOAD BALANCING =============== 38612.9 LDB: =============== DONE WITH MIGRATION ================ 38612.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38613.2 LDB: Largest compute 110 load 0.038172 is 12.6% of average load 0.302668 LDB: Average compute 0.011397 is 3.8% of average load 0.302668 LDB: TIME 38613.3 LOAD: AVG 0.302668 MAX 0.326825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38613.3 LOAD: AVG 0.302668 MAX 0.326825 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38613.3 LOAD: AVG 0.302668 MAX 0.320638 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38613.3 LDB: =============== DONE WITH MIGRATION ================ 38613.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45473000 -332.476 -255.607 -92.4674 -255.607 460.41 -145.21 -92.4674 -145.21 -387.553 GPRESSURE: 45473000 -264.668 -137.137 -143.221 -294.451 482.143 39.9354 -165.687 12.5584 -476.564 PRESSAVG: 45473000 -61.4573 -55.9482 13.8176 -55.9482 60.9436 16.4813 13.8176 16.4813 -6.4876 GPRESSAVG: 45473000 -60.7933 -56.1817 14.2199 -53.9107 58.9079 17.9867 14.5375 14.3505 -6.74799 TIMING: 45473000 CPU: 38615.4, 0.00899778/step Wall: 38615.4, 0.00899778/step, 11.3147 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45473000 1902.5250 10237.0649 6945.4864 76.7076 -67912.2982 -417.5338 0.0000 0.0000 21797.3121 -27370.7359 308.0288 -49168.0479 -27194.1498 308.6184 -86.5397 -86.3629 311065.4596 -2.3338 -2.8778 PRESSURE: 45473500 -569.852 400.001 -425.484 400.001 -22.2876 -99.5223 -425.484 -99.5223 -432.991 GPRESSURE: 45473500 -512.03 344.069 -422.925 408.477 -157.422 -174.791 -207.05 -9.88394 -313.155 PRESSAVG: 45473500 -19.5729 -34.5532 -3.81263 -34.5532 23.3688 11.1491 -3.81263 11.1491 8.7749 GPRESSAVG: 45473500 -18.3194 -35.6698 -3.20686 -32.8957 23.0572 9.17438 -4.66629 9.46144 7.76395 TIMING: 45473500 CPU: 38619.9, 0.00892621/step Wall: 38619.9, 0.00892621/step, 11.2235 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45473500 1871.4673 10260.8216 6884.1336 98.4910 -67691.1313 -714.7851 0.0000 0.0000 21862.3016 -27428.7012 308.9472 -49291.0028 -27265.1570 309.4314 -341.7102 -327.5356 311785.2305 4.1903 4.1672 PRESSURE: 45474000 -246.32 48.3642 11.5528 48.3642 372.516 -48.1615 11.5528 -48.1615 -889.391 GPRESSURE: 45474000 -203.439 198.673 -218.097 188.37 267.355 -203.309 2.31795 -117.414 -747.28 PRESSAVG: 45474000 -18.6799 -13.2324 -16.4172 -13.2324 14.8507 22.2407 -16.4172 22.2407 28.6863 GPRESSAVG: 45474000 -18.3082 -14.7002 -15.2543 -10.757 14.6042 21.7269 -18.4953 21.2935 29.2896 TIMING: 45474000 CPU: 38624.4, 0.00903609/step Wall: 38624.4, 0.00903609/step, 11.3604 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45474000 1954.2586 10335.8413 6849.3113 82.8779 -67783.7176 -574.7242 0.0000 0.0000 21861.3195 -27274.8331 308.9333 -49136.1527 -27105.6708 308.9858 -254.3980 -227.7881 312600.7130 8.2857 8.5286 LDB: ============= START OF LOAD BALANCING ============== 38627.3 LDB: ============== END OF LOAD BALANCING =============== 38627.3 LDB: =============== DONE WITH MIGRATION ================ 38627.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38627.6 LDB: Largest compute 2463 load 0.038377 is 12.7% of average load 0.302372 LDB: Average compute 0.011401 is 3.8% of average load 0.302372 LDB: TIME 38627.6 LOAD: AVG 0.302372 MAX 0.332956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3756.6 MB LDB: TIME 38627.6 LOAD: AVG 0.302372 MAX 0.332956 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: TIME 38627.6 LOAD: AVG 0.302372 MAX 0.320041 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3756.6 MB LDB: ============== END OF LOAD BALANCING =============== 38627.6 LDB: =============== DONE WITH MIGRATION ================ 38627.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45474500 -420.898 21.4541 405.693 21.4541 460.208 415.357 405.693 415.357 116.705 GPRESSURE: 45474500 -290.547 -53.241 338.539 0.374424 493.53 382.008 366.724 645.542 -51.9497 PRESSAVG: 45474500 -76.344 -74.6301 -13.7423 -74.6301 66.3087 -14.3456 -13.7423 -14.3456 16.1367 GPRESSAVG: 45474500 -74.494 -71.7034 -17.2754 -75.9174 67.5911 -13.7977 -12.7839 -13.7456 15.1786 TIMING: 45474500 CPU: 38628.9, 0.00900199/step Wall: 38628.9, 0.00900199/step, 11.3162 hours remaining, 3756.597656 MB of memory in use. ENERGY: 45474500 1904.8098 10272.2544 6866.5666 79.2473 -67576.7512 -688.0855 0.0000 0.0000 21977.7647 -27164.1939 310.5789 -49141.9586 -26992.3222 310.4306 52.0048 50.3444 311932.5647 2.0338 2.7585 WRITING COORDINATES TO DCD FILE AT STEP 45475000 WRITING COORDINATES TO RESTART FILE AT STEP 45475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45475000 -599.89 -169.369 -356.579 -169.369 -219.329 35.3735 -356.579 35.3735 -292.396 GPRESSURE: 45475000 -656.13 -289.46 -335.223 -117.714 -258.353 161.461 -176.252 154.374 -203.328 PRESSAVG: 45475000 -57.9012 -51.9522 -21.7222 -51.9522 51.9906 -0.741139 -21.7222 -0.741139 17.1604 GPRESSAVG: 45475000 -58.2807 -51.5186 -24.2131 -52.3475 51.8596 0.472833 -21.5314 -0.678615 18.4782 TIMING: 45475000 CPU: 38633.4, 0.00905549/step Wall: 38633.4, 0.00905549/step, 11.3822 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45475000 1914.4945 10316.8458 6793.1655 86.9169 -67716.7716 -595.3268 0.0000 0.0000 21949.5403 -27251.1354 310.1800 -49200.6757 -27076.2498 309.7652 -370.5383 -372.6036 312259.7908 3.7499 4.0190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45475000 PRESSURE: 45475500 -20.099 -171.74 355.117 -171.74 -7.69272 207.588 355.117 207.588 130.762 GPRESSURE: 45475500 20.0393 -121.032 253.907 -163.179 -32.7215 278.43 194.744 63.3409 188.281 PRESSAVG: 45475500 -56.7621 -46.5007 -0.470127 -46.5007 -12.7188 -4.92652 -0.470127 -4.92652 -0.311193 GPRESSAVG: 45475500 -53.8756 -46.6036 1.45588 -49.0768 -15.2587 -5.76237 -0.661081 -5.07806 1.23637 TIMING: 45475500 CPU: 38637.9, 0.00896403/step Wall: 38637.9, 0.00896403/step, 11.266 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45475500 1838.5358 10367.5742 6880.2204 84.5169 -67869.0956 -495.4533 0.0000 0.0000 21797.4744 -27396.2272 308.0311 -49193.7016 -27220.9983 310.1111 34.3234 58.5329 311183.8156 -23.2641 -22.6326 LDB: ============= START OF LOAD BALANCING ============== 38641.7 LDB: ============== END OF LOAD BALANCING =============== 38641.7 LDB: =============== DONE WITH MIGRATION ================ 38641.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38642 LDB: Largest compute 280 load 0.040111 is 13.3% of average load 0.300624 LDB: Average compute 0.011357 is 3.8% of average load 0.300624 LDB: TIME 38642 LOAD: AVG 0.300624 MAX 0.323169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38642 LOAD: AVG 0.300624 MAX 0.323169 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38642 LOAD: AVG 0.300624 MAX 0.318349 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38642 LDB: =============== DONE WITH MIGRATION ================ 38642 Info: useSync: 1 useProxySync: 0 PRESSURE: 45476000 437.897 -81.0884 -63.3077 -81.0884 -32.0481 -492.609 -63.3077 -492.609 559.112 GPRESSURE: 45476000 504.266 123.891 -170.242 -113.819 -21.5819 -458.453 -3.90194 -344.671 599.81 PRESSAVG: 45476000 3.28079 -37.5836 8.09453 -37.5836 42.5119 -28.7618 8.09453 -28.7618 5.71686 GPRESSAVG: 45476000 2.53226 -38.8598 7.04992 -37.8237 43.6172 -28.2574 6.39461 -29.9302 7.17359 TIMING: 45476000 CPU: 38642.4, 0.00896198/step Wall: 38642.4, 0.00896198/step, 11.2622 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45476000 1924.2854 10284.1446 6872.9321 72.2310 -67707.0853 -636.9491 0.0000 0.0000 21793.7163 -27396.7250 307.9780 -49190.4412 -27231.5863 309.4723 321.6536 360.8314 310607.5932 17.1699 17.7744 PRESSURE: 45476500 -174.292 -331.723 275.576 -331.723 -724.829 114.762 275.576 114.762 -665.101 GPRESSURE: 45476500 -160.731 -441.754 135.929 -76.9244 -812.657 -79.1263 230.504 172.078 -527.915 PRESSAVG: 45476500 -11.1324 -53.5227 -61.9598 -53.5227 12.486 33.8232 -61.9598 33.8232 -0.00525381 GPRESSAVG: 45476500 -11.59 -54.2075 -62.6829 -52.9187 13.1831 33.2064 -60.2559 34.5669 -0.394421 TIMING: 45476500 CPU: 38646.9, 0.00897476/step Wall: 38646.9, 0.00897476/step, 11.277 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45476500 1893.6080 10325.9409 6886.6115 82.7562 -67578.0278 -762.4849 0.0000 0.0000 21962.6152 -27188.9809 310.3648 -49151.5960 -27011.2320 309.4389 -521.4073 -500.4344 311638.9682 0.4494 0.3995 PRESSURE: 45477000 -1055.25 -184.04 121.78 -184.04 -181.048 28.903 121.78 28.903 -630.94 GPRESSURE: 45477000 -1068 -287.818 118.38 -79.6574 -131.522 109.223 29.4273 41.3752 -638.11 PRESSAVG: 45477000 -38.6826 -106.704 -42.0448 -106.704 -25.4922 37.3545 -42.0448 37.3545 25.9708 GPRESSAVG: 45477000 -39.6869 -106.635 -41.766 -109.193 -24.567 36.1725 -39.5886 39.6193 25.048 TIMING: 45477000 CPU: 38651.4, 0.00894114/step Wall: 38651.4, 0.00894114/step, 11.2335 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45477000 1843.7456 10287.8721 6925.8168 80.5483 -67686.6741 -703.5550 0.0000 0.0000 21859.4637 -27392.7827 308.9071 -49252.2464 -27220.6621 310.5157 -622.4139 -612.5426 312659.0555 -12.7347 -13.0686 LDB: ============= START OF LOAD BALANCING ============== 38656 LDB: ============== END OF LOAD BALANCING =============== 38656 LDB: =============== DONE WITH MIGRATION ================ 38656 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38656.4 LDB: Largest compute 118 load 0.040327 is 13.4% of average load 0.300705 LDB: Average compute 0.011368 is 3.8% of average load 0.300705 LDB: TIME 38656.4 LOAD: AVG 0.300705 MAX 0.328043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38656.4 LOAD: AVG 0.300705 MAX 0.328043 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38656.4 LOAD: AVG 0.300705 MAX 0.318643 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38656.4 LDB: =============== DONE WITH MIGRATION ================ 38656.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45477500 -452.479 -379.07 -164.089 -379.07 540.289 -204.208 -164.089 -204.208 -1.74072 GPRESSURE: 45477500 -358.718 -280.08 -220.689 -225.406 501.725 -135.685 -146.863 -168.867 52.0784 PRESSAVG: 45477500 -60.0831 5.80825 -58.8635 5.80825 35.4152 -5.00328 -58.8635 -5.00328 1.93818 GPRESSAVG: 45477500 -58.6462 4.47331 -57.3316 5.89353 34.4416 -4.75969 -60.6503 -6.93786 1.88514 TIMING: 45477500 CPU: 38655.8, 0.00895815/step Wall: 38655.8, 0.00895815/step, 11.2537 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45477500 1831.3952 10342.4688 6863.6515 90.3917 -67842.0626 -622.8503 0.0000 0.0000 21937.7620 -27399.2437 310.0136 -49337.0057 -27229.0624 308.8781 28.6897 65.0284 311759.3639 -7.5766 -7.4398 PRESSURE: 45478000 454.771 -133.841 -80.5097 -133.841 665.945 295.151 -80.5097 295.151 580.797 GPRESSURE: 45478000 631.283 -378.528 -163.618 -235.653 708.226 172.363 -91.6605 87.9193 410.993 PRESSAVG: 45478000 -63.8465 21.1357 -36.9102 21.1357 64.3413 30.8726 -36.9102 30.8726 2.87088 GPRESSAVG: 45478000 -65.3611 20.4749 -38.0874 21.4468 66.07 31.6372 -34.5126 29.9308 2.80069 TIMING: 45478000 CPU: 38660.3, 0.00886918/step Wall: 38660.3, 0.00886918/step, 11.1407 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45478000 1823.7509 10320.9964 6883.6733 69.9447 -67909.6892 -443.5003 0.0000 0.0000 21927.2538 -27327.5704 309.8651 -49254.8243 -27152.5683 309.0950 567.1711 583.5007 311311.9103 1.1219 1.1699 PRESSURE: 45478500 -222.347 168.351 -303.49 168.351 284.079 -70.8586 -303.49 -70.8586 645.532 GPRESSURE: 45478500 -53.8231 108.381 -276.199 267.217 305.859 -33.7051 -391.886 281.126 567.005 PRESSAVG: 45478500 -26.076 28.04 -17.5452 28.04 -0.755644 13.2936 -17.5452 13.2936 17.7207 GPRESSAVG: 45478500 -25.2409 28.5094 -17.9985 28.7829 -2.30688 14.1778 -17.7456 14.7555 17.2239 TIMING: 45478500 CPU: 38664.7, 0.00889086/step Wall: 38664.7, 0.00889086/step, 11.1667 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45478500 1911.7411 10212.1816 6838.5823 86.9160 -67961.7193 -485.5501 0.0000 0.0000 22046.0570 -27351.7915 311.5440 -49397.8485 -27183.6002 309.8882 235.7547 273.0138 311148.0123 -3.0370 -3.4413 LDB: ============= START OF LOAD BALANCING ============== 38670.2 LDB: ============== END OF LOAD BALANCING =============== 38670.2 LDB: =============== DONE WITH MIGRATION ================ 38670.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38670.6 LDB: Largest compute 280 load 0.039398 is 13.1% of average load 0.300021 LDB: Average compute 0.011309 is 3.8% of average load 0.300021 LDB: TIME 38670.6 LOAD: AVG 0.300021 MAX 0.3245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38670.6 LOAD: AVG 0.300021 MAX 0.3245 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38670.6 LOAD: AVG 0.300021 MAX 0.317861 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38670.6 LDB: =============== DONE WITH MIGRATION ================ 38670.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45479000 -221.009 -159.451 173.316 -159.451 -201.517 16.8249 173.316 16.8249 355.324 GPRESSURE: 45479000 -161.316 -45.0497 236.377 -128.937 -110.799 -104.081 104.362 198.31 262.461 PRESSAVG: 45479000 -42.0124 -44.968 -12.1303 -44.968 21.3453 -3.82443 -12.1303 -3.82443 10.5027 GPRESSAVG: 45479000 -40.416 -41.1752 -11.8144 -44.0549 21.7301 -3.90645 -12.0843 -3.87826 8.99411 TIMING: 45479000 CPU: 38669.2, 0.00895032/step Wall: 38669.2, 0.00895033/step, 11.2401 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45479000 1831.9359 10339.4492 6857.2404 66.9855 -67684.2331 -536.2149 0.0000 0.0000 21969.3434 -27155.4937 310.4599 -49124.8370 -26973.8916 310.7632 -22.4009 -3.2182 312463.4876 -3.3881 -3.2306 PRESSURE: 45479500 42.0687 131.307 149.263 131.307 453.234 -120.843 149.263 -120.843 20.5529 GPRESSURE: 45479500 132.748 112.808 48.5478 82.8487 408.536 -218.719 233.877 -109.575 45.0907 PRESSAVG: 45479500 -42.8602 -10.2448 15.2006 -10.2448 24.3428 17.2369 15.2006 17.2369 -2.45998 GPRESSAVG: 45479500 -42.3733 -10.6207 12.952 -9.43906 25.3879 16.9461 13.5875 20.2366 -4.13192 TIMING: 45479500 CPU: 38673.7, 0.00891033/step Wall: 38673.7, 0.00891032/step, 11.1886 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45479500 1872.0279 10238.2917 6837.2100 78.8095 -68009.0618 -333.4926 0.0000 0.0000 21971.4162 -27344.7990 310.4892 -49316.2152 -27167.2383 310.1541 171.9518 195.4583 311764.7663 -6.9924 -7.0391 PRESSURE: 45480000 -586.901 54.7097 -253.675 54.7097 -358.641 160.784 -253.675 160.784 -359.55 GPRESSURE: 45480000 -424.538 -40.4353 -263.952 78.5027 -329.636 81.013 -129.74 -140.225 -461.504 PRESSAVG: 45480000 -37.9075 -76.0427 28.6604 -76.0427 47.1106 13.6094 28.6604 13.6094 -13.8021 GPRESSAVG: 45480000 -38.1447 -77.6524 27.5998 -75.7649 46.7889 15.5509 26.2955 13.9327 -14.7185 TIMING: 45480000 CPU: 38678.1, 0.00894965/step Wall: 38678.1, 0.00894965/step, 11.2368 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45480000 1881.6929 10332.4562 6922.2151 85.3170 -67867.1279 -397.0956 0.0000 0.0000 21885.5709 -27156.9714 309.2761 -49042.5423 -26979.3703 310.0231 -435.0309 -405.2258 311963.2020 -1.5330 -2.0248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45480000 WRITING COORDINATES TO DCD FILE AT STEP 45480000 WRITING COORDINATES TO RESTART FILE AT STEP 45480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45480500 -30.4868 -135.344 -42.1116 -135.344 -1.02465 50.1876 -42.1116 50.1876 445.231 GPRESSURE: 45480500 -175.727 -325.696 -32.3542 -73.6988 25.5189 135.197 -37.3017 -163.08 552.109 PRESSAVG: 45480500 -61.0374 -69.1746 -36.6959 -69.1746 2.03065 32.228 -36.6959 32.228 -21.5967 GPRESSAVG: 45480500 -61.923 -66.4623 -36.2771 -69.5122 1.47482 31.6068 -34.6039 32.4538 -20.0001 TIMING: 45480500 CPU: 38682.8, 0.00939956/step Wall: 38682.8, 0.00939956/step, 11.8004 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45480500 1931.3777 10335.1869 6879.6811 73.9230 -67815.1439 -583.9384 0.0000 0.0000 21787.2003 -27391.7131 307.8859 -49178.9134 -27220.6000 309.3705 137.9064 133.9669 310891.5040 -26.8678 -26.8161 LDB: ============= START OF LOAD BALANCING ============== 38684.8 LDB: ============== END OF LOAD BALANCING =============== 38684.8 LDB: =============== DONE WITH MIGRATION ================ 38684.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38685.1 LDB: Largest compute 280 load 0.039891 is 13.3% of average load 0.300301 LDB: Average compute 0.011363 is 3.8% of average load 0.300301 LDB: TIME 38685.1 LOAD: AVG 0.300301 MAX 0.323223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38685.1 LOAD: AVG 0.300301 MAX 0.323223 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38685.1 LOAD: AVG 0.300301 MAX 0.318117 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38685.2 LDB: =============== DONE WITH MIGRATION ================ 38685.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45481000 -561.572 -82.3145 265.543 -82.3145 -144.62 610.451 265.543 610.451 -496.81 GPRESSURE: 45481000 -535.062 -122.163 271.832 -30.1058 -71.5535 492.807 213.645 640.955 -406.94 PRESSAVG: 45481000 -54.0837 -57.013 -54.0662 -57.013 83.5009 35.991 -54.0662 35.991 10.9253 GPRESSAVG: 45481000 -55.3935 -56.8096 -52.799 -56.2981 84.1896 36.535 -52.6978 34.481 11.7026 TIMING: 45481000 CPU: 38687.3, 0.00898309/step Wall: 38687.3, 0.00898309/step, 11.2763 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45481000 1874.3260 10398.8841 6857.1112 83.4702 -67614.0005 -746.0020 0.0000 0.0000 21861.1629 -27285.0482 308.9311 -49146.2111 -27113.8147 310.3240 -401.0007 -337.8519 310688.0496 13.4475 13.4996 PRESSURE: 45481500 88.6514 -226.846 145.504 -226.846 -711.551 -352.069 145.504 -352.069 -713.501 GPRESSURE: 45481500 -55.3752 -115.678 21.6707 -82.1699 -517.877 -159.429 158.923 -276.292 -703.098 PRESSAVG: 45481500 -59.8381 -103.967 42.4126 -103.967 96.3999 86.0261 42.4126 86.0261 18.4406 GPRESSAVG: 45481500 -58.3178 -102.644 42.2844 -102.36 95.431 85.3511 42.3137 88.6659 17.639 TIMING: 45481500 CPU: 38691.8, 0.00889815/step Wall: 38691.8, 0.00889815/step, 11.1684 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45481500 1854.9012 10485.8172 6906.2057 79.6187 -67676.7524 -723.4185 0.0000 0.0000 22076.9443 -26996.6838 311.9804 -49073.6282 -26826.7976 311.2122 -445.4670 -425.4498 311048.5438 18.3341 18.2507 PRESSURE: 45482000 -357.523 -342.441 302.656 -342.441 248.877 -85.8411 302.656 -85.8411 16.9335 GPRESSURE: 45482000 -416.296 -282.827 275.176 -233.01 317.792 -17.414 269.033 -146.612 78.1423 PRESSAVG: 45482000 -52.5633 -86.0009 19.6152 -86.0009 31.8125 -52.3788 19.6152 -52.3788 6.92932 GPRESSAVG: 45482000 -54.3299 -86.6118 19.3782 -85.5949 32.3784 -51.4929 18.7535 -51.9984 5.7439 TIMING: 45482000 CPU: 38696.2, 0.00885158/step Wall: 38696.2, 0.00885158/step, 11.1087 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45482000 1857.1608 10476.1543 6870.8323 88.0813 -67555.8333 -727.2363 0.0000 0.0000 22066.5876 -26924.2534 311.8341 -48990.8410 -26745.0815 312.1820 -30.5709 -6.7873 312116.1557 -4.6072 -5.4025 LDB: ============= START OF LOAD BALANCING ============== 38699 LDB: ============== END OF LOAD BALANCING =============== 38699 LDB: =============== DONE WITH MIGRATION ================ 38699 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38699.4 LDB: Largest compute 2458 load 0.039986 is 13.3% of average load 0.300844 LDB: Average compute 0.011338 is 3.8% of average load 0.300844 LDB: TIME 38699.4 LOAD: AVG 0.300844 MAX 0.320588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38699.4 LOAD: AVG 0.300844 MAX 0.320588 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38699.4 LOAD: AVG 0.300844 MAX 0.317952 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38699.4 LDB: =============== DONE WITH MIGRATION ================ 38699.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45482500 496.884 -38.6158 -234.414 -38.6158 -5.77489 -57.7791 -234.414 -57.7791 103.309 GPRESSURE: 45482500 526.635 -40.9383 -226.787 19.145 -62.7472 84.7605 -211.312 -313.571 176.561 PRESSAVG: 45482500 -59.6441 -4.70425 56.7973 -4.70425 56.6869 22.9977 56.7973 22.9977 11.3842 GPRESSAVG: 45482500 -58.7312 -5.83372 54.5361 -6.37951 58.8785 22.3997 56.9337 24.3733 13.4954 TIMING: 45482500 CPU: 38700.7, 0.00897975/step Wall: 38700.7, 0.00897974/step, 11.2683 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45482500 1872.8064 10412.3763 6897.9349 84.5431 -67719.7918 -537.7119 0.0000 0.0000 21990.9054 -26998.9375 310.7646 -48989.8429 -26817.7970 311.2549 198.1393 213.4829 311789.0228 2.8090 4.5475 PRESSURE: 45483000 -633.38 150.065 143.842 150.065 -167.687 -221.649 143.842 -221.649 -416.319 GPRESSURE: 45483000 -622.989 24.0936 107.366 219.76 -168.838 -468.376 198.651 7.67362 -350.073 PRESSAVG: 45483000 -18.9337 -19.188 53.3887 -19.188 13.431 25.8026 53.3887 25.8026 15.349 GPRESSAVG: 45483000 -19.2438 -16.64 54.2364 -18.24 14.869 24.3317 51.9327 25.7179 14.3007 TIMING: 45483000 CPU: 38705.2, 0.00899751/step Wall: 38705.2, 0.00899751/step, 11.2894 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45483000 1849.3632 10527.3693 6812.8718 79.4334 -67353.7068 -774.7702 0.0000 0.0000 21740.0779 -27119.3615 307.2200 -48859.4394 -26945.7096 311.5336 -405.7953 -380.6332 312608.5337 3.2821 3.3086 PRESSURE: 45483500 -259.258 -233.498 171.683 -233.498 95.4982 -66.6122 171.683 -66.6122 -730.117 GPRESSURE: 45483500 -239.269 -33.427 127.66 -332.228 51.7271 -184.497 139.03 -80.207 -637.287 PRESSAVG: 45483500 -13.8344 -13.2668 30.9108 -13.2668 54.481 -75.1083 30.9108 -75.1083 -3.64802 GPRESSAVG: 45483500 -13.4504 -13.0766 30.2989 -13.4917 55.2713 -72.9987 28.9822 -77.1347 -4.42181 TIMING: 45483500 CPU: 38709.7, 0.00894777/step Wall: 38709.7, 0.00894777/step, 11.2257 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45483500 1933.8059 10273.6568 6912.2391 73.4801 -67904.6773 -569.1249 0.0000 0.0000 22013.8358 -27266.7845 311.0886 -49280.6202 -27091.6573 310.1673 -297.9589 -274.9431 311510.6500 12.3329 12.4664 LDB: ============= START OF LOAD BALANCING ============== 38713.4 LDB: ============== END OF LOAD BALANCING =============== 38713.4 LDB: =============== DONE WITH MIGRATION ================ 38713.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38713.8 LDB: Largest compute 2458 load 0.037951 is 12.6% of average load 0.301443 LDB: Average compute 0.011318 is 3.8% of average load 0.301443 LDB: TIME 38713.8 LOAD: AVG 0.301443 MAX 0.324583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38713.8 LOAD: AVG 0.301443 MAX 0.324583 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38713.8 LOAD: AVG 0.301443 MAX 0.319263 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38713.8 LDB: =============== DONE WITH MIGRATION ================ 38713.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45484000 -305.589 387.483 -91.2409 387.483 130.222 -129.968 -91.2409 -129.968 96.8312 GPRESSURE: 45484000 -256.465 393.492 -29.8637 199.149 120.257 -152.267 69.261 -158.074 133.142 PRESSAVG: 45484000 -28.3276 -71.4845 -14.2225 -71.4845 18.7792 37.1252 -14.2225 37.1252 -7.59228 GPRESSAVG: 45484000 -28.0489 -74.635 -11.8631 -72.6995 19.961 37.2749 -13.0146 36.489 -7.05357 TIMING: 45484000 CPU: 38714.1, 0.00895662/step Wall: 38714.1, 0.00895662/step, 11.2356 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45484000 1873.7534 10216.0041 6856.7442 83.3302 -68028.3741 -397.2749 0.0000 0.0000 21965.8308 -27429.9864 310.4102 -49395.8172 -27256.4370 309.5659 -26.1785 -1.0219 310627.4181 -5.7135 -5.0471 PRESSURE: 45484500 197.392 24.9209 414.77 24.9209 120.34 390.158 414.77 390.158 -107.922 GPRESSURE: 45484500 102.126 25.8728 373.864 -18.2765 26.543 261.768 386.113 546.359 89.5448 PRESSAVG: 45484500 -11.1226 -25.0121 -17.7275 -25.0121 98.2731 -17.7492 -17.7275 -17.7492 3.54431 GPRESSAVG: 45484500 -9.22432 -25.7603 -16.8701 -25.5426 96.6898 -18.0959 -17.2152 -16.4798 2.99125 TIMING: 45484500 CPU: 38718.6, 0.00889355/step Wall: 38718.6, 0.00889355/step, 11.1552 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45484500 1865.3327 10293.4693 6883.5778 86.8167 -67828.9914 -689.4634 0.0000 0.0000 21886.0799 -27503.1785 309.2832 -49389.2584 -27334.3414 308.9942 69.9365 72.7380 311113.1435 30.2316 30.1522 WRITING COORDINATES TO DCD FILE AT STEP 45485000 WRITING COORDINATES TO RESTART FILE AT STEP 45485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45485000 -216.613 -143.585 -88.8993 -143.585 -388.599 -243.401 -88.8993 -243.401 -594.109 GPRESSURE: 45485000 -262.584 -221.102 -147.248 -314.012 -243.396 -63.485 -243.33 -473.604 -678.839 PRESSAVG: 45485000 44.9348 -13.1299 34.1152 -13.1299 -44.792 17.7174 34.1152 17.7174 -6.47697 GPRESSAVG: 45485000 41.2403 -12.8379 33.4885 -11.02 -44.3938 19.2574 34.8377 16.3832 -6.19118 TIMING: 45485000 CPU: 38723.1, 0.00902436/step Wall: 38723.1, 0.00902436/step, 11.3181 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45485000 1889.4174 10248.6962 6833.4485 79.7775 -67788.7242 -672.5864 0.0000 0.0000 22075.0909 -27334.8800 311.9543 -49409.9710 -27158.1866 308.9587 -399.7738 -394.9399 310562.0688 -2.1114 -3.1149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45485000 LDB: ============= START OF LOAD BALANCING ============== 38727.8 LDB: ============== END OF LOAD BALANCING =============== 38727.8 LDB: =============== DONE WITH MIGRATION ================ 38727.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38728.2 LDB: Largest compute 110 load 0.040174 is 13.4% of average load 0.299923 LDB: Average compute 0.011352 is 3.8% of average load 0.299923 LDB: TIME 38728.2 LOAD: AVG 0.299923 MAX 0.319752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38728.2 LOAD: AVG 0.299923 MAX 0.319752 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38728.2 LOAD: AVG 0.299923 MAX 0.317258 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38728.2 LDB: =============== DONE WITH MIGRATION ================ 38728.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45485500 -297.55 -89.1757 -314.45 -89.1757 66.3354 -28.0897 -314.45 -28.0897 282.985 GPRESSURE: 45485500 -65.2899 39.7991 -296.963 -64.0999 -194.095 167.109 -309.534 -104.892 319.152 PRESSAVG: 45485500 -46.847 14.0384 23.8748 14.0384 32.5292 -32.5905 23.8748 -32.5905 5.05668 GPRESSAVG: 45485500 -47.3445 14.1147 22.5525 15.0466 33.2157 -34.552 22.8784 -33.7002 3.63772 TIMING: 45485500 CPU: 38727.7, 0.00917817/step Wall: 38727.7, 0.00917817/step, 11.5097 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45485500 1871.8774 10386.3974 6876.5549 84.2638 -67784.5806 -647.5195 0.0000 0.0000 21863.0594 -27349.9471 308.9579 -49213.0065 -27187.5501 309.4074 17.2571 19.9222 311158.9339 -3.0870 -3.4970 PRESSURE: 45486000 -684.65 37.1624 -552.728 37.1624 -185.534 -85.9541 -552.728 -85.9541 -211.696 GPRESSURE: 45486000 -677.8 -17.1678 -448.968 -16.8288 -110.89 -95.6807 -487.277 -63.7163 -250.731 PRESSAVG: 45486000 1.56606 45.415 21.2111 45.415 35.7729 -5.45874 21.2111 -5.45874 9.61752 GPRESSAVG: 45486000 3.17478 43.4645 21.8305 44.9234 37.3944 -5.84587 22.3377 -5.90577 10.4942 TIMING: 45486000 CPU: 38732.2, 0.00894291/step Wall: 38732.2, 0.00894291/step, 11.2134 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45486000 1852.3562 10334.0854 6783.0831 73.1735 -67888.5135 -637.0816 0.0000 0.0000 21917.6143 -27565.2827 309.7289 -49482.8970 -27390.4783 309.6057 -360.6268 -346.4736 311501.5931 15.6522 17.0211 PRESSURE: 45486500 -151.097 -210.022 23.4391 -210.022 351.491 -243.479 23.4391 -243.479 -363.946 GPRESSURE: 45486500 -101.031 -401.579 168.805 -34.719 387.927 -186.351 200.452 -231.644 -392.009 PRESSAVG: 45486500 -21.8359 -54.4456 -11.6832 -54.4456 -10.6772 9.10336 -11.6832 9.10336 -24.8078 GPRESSAVG: 45486500 -20.8048 -52.2998 -11.4904 -51.9314 -10.8075 10.9939 -11.4478 6.47135 -23.2651 TIMING: 45486500 CPU: 38736.6, 0.00891988/step Wall: 38736.6, 0.00891987/step, 11.1833 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45486500 1851.7339 10409.2104 6884.1378 76.3994 -68013.5305 -553.5312 0.0000 0.0000 21942.0181 -27403.5622 310.0737 -49345.5803 -27234.6539 308.9053 -54.5173 -35.0377 311721.2246 -19.1069 -18.2925 LDB: ============= START OF LOAD BALANCING ============== 38742.1 LDB: ============== END OF LOAD BALANCING =============== 38742.1 LDB: =============== DONE WITH MIGRATION ================ 38742.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38742.5 LDB: Largest compute 280 load 0.041831 is 13.9% of average load 0.300280 LDB: Average compute 0.011344 is 3.8% of average load 0.300280 LDB: TIME 38742.5 LOAD: AVG 0.30028 MAX 0.324808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38742.5 LOAD: AVG 0.30028 MAX 0.324808 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38742.5 LOAD: AVG 0.30028 MAX 0.318204 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38742.5 LDB: =============== DONE WITH MIGRATION ================ 38742.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45487000 355.848 274.85 97.2389 274.85 130.706 -321.838 97.2389 -321.838 42.6771 GPRESSURE: 45487000 418.87 201.071 172.935 126.713 145.526 -24.0367 -4.88293 -238.077 73.8581 PRESSAVG: 45487000 29.5983 23.798 2.36183 23.798 5.49698 7.77224 2.36183 7.77224 -5.87531 GPRESSAVG: 45487000 31.4785 23.8612 2.25765 23.5398 4.51212 7.63732 -0.135792 9.28004 -6.00633 TIMING: 45487000 CPU: 38741.1, 0.00893834/step Wall: 38741.1, 0.00893835/step, 11.2052 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45487000 1866.3482 10150.3865 6908.7249 87.8904 -67762.7537 -546.4759 0.0000 0.0000 21938.2810 -27357.5986 310.0209 -49295.8795 -27184.8143 309.7981 176.4101 212.7515 309928.9474 9.7400 9.9948 PRESSURE: 45487500 -105.78 -538.923 193.06 -538.923 -288.516 -406.792 193.06 -406.792 671.679 GPRESSURE: 45487500 21.882 -471.617 63.9757 -555.551 -218.004 -287.079 164.783 -509.307 457.806 PRESSAVG: 45487500 -25.1673 -54.5477 22.7767 -54.5477 31.2771 -41.8002 22.7767 -41.8002 24.4546 GPRESSAVG: 45487500 -27.9058 -53.9053 23.2717 -53.6309 30.3282 -40.5913 22.9294 -42.0495 22.7745 TIMING: 45487500 CPU: 38745.6, 0.0090049/step Wall: 38745.6, 0.0090049/step, 11.2874 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45487500 1897.5399 10210.8738 6796.7860 80.7905 -67990.0157 -559.2270 0.0000 0.0000 21903.7377 -27659.5149 309.5328 -49563.2526 -27483.3839 308.8451 92.4611 87.2280 311110.2036 10.1881 8.3990 PRESSURE: 45488000 -638.304 205.465 239.155 205.465 -464.034 154.103 239.155 154.103 -367.246 GPRESSURE: 45488000 -507.638 251.043 242.166 64.3461 -470.031 60.3493 81.5785 71.2417 -414.403 PRESSAVG: 45488000 -67.5286 -58.9131 41.5306 -58.9131 35.5645 -70.2823 41.5306 -70.2823 19.5584 GPRESSAVG: 45488000 -67.6364 -58.7633 42.9632 -58.3343 37.7688 -71.0477 42.6227 -69.623 18.0262 TIMING: 45488000 CPU: 38750.1, 0.00897442/step Wall: 38750.1, 0.00897442/step, 11.2479 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45488000 1793.1134 10407.9889 6853.8353 88.3713 -67747.2749 -718.4463 0.0000 0.0000 21751.2524 -27571.1600 307.3779 -49322.4124 -27400.5341 308.7914 -489.8610 -464.0240 311694.8604 -4.1352 -3.9472 PRESSURE: 45488500 -213.161 -82.8988 -127.558 -82.8988 322.274 159.965 -127.558 159.965 549.646 GPRESSURE: 45488500 -89.3951 91.0977 -99.4592 -170.796 308.301 335.213 -43.2989 -69.1702 493.205 PRESSAVG: 45488500 -37.8055 -13.4592 44.6498 -13.4592 3.40937 16.2089 44.6498 16.2089 -35.1384 GPRESSAVG: 45488500 -39.0409 -10.5314 43.1259 -14.0826 3.09088 15.3701 44.0159 14.2887 -35.1949 TIMING: 45488500 CPU: 38754.6, 0.00896687/step Wall: 38754.6, 0.00896687/step, 11.2372 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45488500 1831.0761 10350.3044 6816.0137 77.7934 -67755.9559 -729.5210 0.0000 0.0000 21965.0140 -27445.2754 310.3987 -49410.2894 -27278.9214 309.1634 219.5864 237.3703 310148.7623 -23.1782 -23.7150 LDB: ============= START OF LOAD BALANCING ============== 38756.5 LDB: ============== END OF LOAD BALANCING =============== 38756.5 LDB: =============== DONE WITH MIGRATION ================ 38756.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38756.9 LDB: Largest compute 280 load 0.040498 is 13.4% of average load 0.301285 LDB: Average compute 0.011382 is 3.8% of average load 0.301285 LDB: TIME 38756.9 LOAD: AVG 0.301285 MAX 0.327918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38756.9 LOAD: AVG 0.301285 MAX 0.327918 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38756.9 LOAD: AVG 0.301285 MAX 0.318877 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38756.9 LDB: =============== DONE WITH MIGRATION ================ 38756.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45489000 337.114 2.68945 -123.042 2.68945 -149.105 -448.609 -123.042 -448.609 -361.905 GPRESSURE: 45489000 212.516 -5.45259 -194.524 73.3237 79.9012 -345.835 -89.12 -354.565 -307.583 PRESSAVG: 45489000 32.8173 -66.3348 38.6831 -66.3348 23.043 5.06238 38.6831 5.06238 4.02082 GPRESSAVG: 45489000 33.541 -66.7427 36.7711 -63.4379 21.9403 6.64904 39.4948 7.8706 3.16332 TIMING: 45489000 CPU: 38759, 0.00894103/step Wall: 38759, 0.00894103/step, 11.2036 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45489000 1832.2597 10189.3070 6906.7455 78.7581 -67809.1316 -691.3336 0.0000 0.0000 21748.7998 -27744.5951 307.3433 -49493.3949 -27581.3132 309.5094 -57.9654 -5.0555 309662.0373 19.9604 19.5482 PRESSURE: 45489500 78.1778 -76.0294 -277.09 -76.0294 -125.768 -386.855 -277.09 -386.855 315.622 GPRESSURE: 45489500 -20.5107 -39.2919 -283.611 -147.318 -86.908 -328.04 -85.8038 -443.763 390.95 PRESSAVG: 45489500 -51.6924 -54.3871 -44.9011 -54.3871 58.1213 -39.3294 -44.9011 -39.3294 -29.8585 GPRESSAVG: 45489500 -51.815 -55.4815 -43.5985 -53.648 58.895 -38.3624 -45.2644 -40.6578 -28.8245 TIMING: 45489500 CPU: 38763.5, 0.00886882/step Wall: 38763.5, 0.00886882/step, 11.1119 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45489500 1882.0884 10304.6613 6854.8286 86.6779 -67876.5801 -562.2805 0.0000 0.0000 21787.5784 -27523.0261 307.8913 -49310.6044 -27352.6478 307.3571 89.3439 94.5105 310377.2494 -7.8099 -7.2482 WRITING COORDINATES TO DCD FILE AT STEP 45490000 WRITING COORDINATES TO RESTART FILE AT STEP 45490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45490000 89.0565 -131.092 -457.298 -131.092 181.996 170.431 -457.298 170.431 439.734 GPRESSURE: 45490000 173.894 -90.6355 -516.679 22.1251 89.7645 39.135 -199.552 129.663 512.215 PRESSAVG: 45490000 -3.85177 -32.4863 -99.7589 -32.4863 5.59992 -44.9558 -99.7589 -44.9558 5.6967 GPRESSAVG: 45490000 -1.78356 -30.6634 -98.1969 -33.3985 5.18527 -45.3113 -100.083 -42.6228 7.33481 TIMING: 45490000 CPU: 38768, 0.00909565/step Wall: 38768, 0.00909565/step, 11.3948 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45490000 1837.9204 10233.5501 6826.2747 77.6306 -68129.1326 -457.3292 0.0000 0.0000 22080.8494 -27530.2366 312.0356 -49611.0860 -27361.9249 308.8715 236.9288 258.6246 311755.3900 2.4816 3.5788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45490000 WRITING VELOCITIES TO RESTART FILE AT STEP 45490000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 38770.9 LDB: ============== END OF LOAD BALANCING =============== 38770.9 LDB: =============== DONE WITH MIGRATION ================ 38770.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38771.2 LDB: Largest compute 280 load 0.038906 is 12.9% of average load 0.300468 LDB: Average compute 0.011362 is 3.8% of average load 0.300468 LDB: TIME 38771.2 LOAD: AVG 0.300468 MAX 0.321862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38771.2 LOAD: AVG 0.300468 MAX 0.321862 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38771.2 LOAD: AVG 0.300468 MAX 0.316827 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38771.2 LDB: =============== DONE WITH MIGRATION ================ 38771.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45490500 -498.427 -248.892 -6.36128 -248.892 363.975 381.272 -6.36128 381.272 114.643 GPRESSURE: 45490500 -255.484 -173.82 -142.719 -191.679 161.273 201.722 -15.1908 171.154 184.371 PRESSAVG: 45490500 -83.9225 -65.9301 15.2446 -65.9301 33.2596 -25.6313 15.2446 -25.6313 -3.86609 GPRESSAVG: 45490500 -83.8055 -67.6559 14.3537 -64.2233 33.8442 -23.6366 12.8226 -24.7689 -3.26974 TIMING: 45490500 CPU: 38772.5, 0.00892704/step Wall: 38772.5, 0.00892704/step, 11.1824 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45490500 1871.1723 10299.9061 6874.1981 77.9570 -67636.0838 -773.3198 0.0000 0.0000 22022.8231 -27263.3469 311.2156 -49286.1700 -27094.1201 308.9913 -6.6034 30.0534 310369.5178 -18.1763 -17.7437 PRESSURE: 45491000 -349.557 -121.919 28.5416 -121.919 -235.387 -108.204 28.5416 -108.204 -149.34 GPRESSURE: 45491000 -303.898 191.274 132.8 -153.862 -163.094 -243.587 -82.6325 -65.2133 -255.862 PRESSAVG: 45491000 29.1292 -97.7236 -24.8942 -97.7236 -53.8693 29.3636 -24.8942 29.3636 19.2537 GPRESSAVG: 45491000 29.703 -97.8248 -22.9599 -96.8936 -52.1073 29.3325 -26.3287 29.5882 19.5099 TIMING: 45491000 CPU: 38776.9, 0.00890244/step Wall: 38776.9, 0.00890244/step, 11.1503 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45491000 1922.2871 10438.7807 6896.4136 83.5250 -67757.5394 -756.5668 0.0000 0.0000 21971.3206 -27201.7793 310.4878 -49173.0999 -27031.0186 310.2357 -244.7614 -240.9512 310613.7446 -1.8288 -0.9648 PRESSURE: 45491500 210.094 -256.115 269.793 -256.115 359.383 200.116 269.793 200.116 -482.437 GPRESSURE: 45491500 236.949 -41.686 334.895 -147.161 288.837 109.457 124.909 100.048 -359.682 PRESSAVG: 45491500 -37.6054 -58.4111 2.79389 -58.4111 -30.9312 9.23396 2.79389 9.23396 21.4493 GPRESSAVG: 45491500 -38.333 -57.3602 0.996272 -57.256 -29.076 9.17452 6.12449 10.868 22.9428 TIMING: 45491500 CPU: 38781.4, 0.00897826/step Wall: 38781.4, 0.00897826/step, 11.244 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45491500 1910.4514 10354.1660 6905.2252 87.1763 -67619.1775 -681.1965 0.0000 0.0000 22279.0141 -26764.3412 314.8360 -49043.3552 -26591.0655 312.1793 29.0135 55.3680 309903.2010 -15.6958 -14.8220 LDB: ============= START OF LOAD BALANCING ============== 38785.2 LDB: ============== END OF LOAD BALANCING =============== 38785.2 LDB: =============== DONE WITH MIGRATION ================ 38785.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38785.5 LDB: Largest compute 2534 load 0.037948 is 12.6% of average load 0.301472 LDB: Average compute 0.011389 is 3.8% of average load 0.301472 LDB: TIME 38785.5 LOAD: AVG 0.301472 MAX 0.327672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38785.5 LOAD: AVG 0.301472 MAX 0.327672 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38785.5 LOAD: AVG 0.301472 MAX 0.318897 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38785.5 LDB: =============== DONE WITH MIGRATION ================ 38785.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45492000 -39.9955 -116.293 -496.414 -116.293 95.0164 -8.12092 -496.414 -8.12092 -802.169 GPRESSURE: 45492000 32.1498 -116.961 -412.644 -117.659 56.2138 -92.5934 -508.423 -207.163 -824.592 PRESSAVG: 45492000 -35.9888 -39.3313 -13.2219 -39.3313 58.2383 6.22398 -13.2219 6.22398 17.9464 GPRESSAVG: 45492000 -34.5023 -40.6141 -14.0036 -39.7748 56.4276 5.11398 -15.7282 5.38641 17.6894 TIMING: 45492000 CPU: 38785.9, 0.00899017/step Wall: 38785.9, 0.00899017/step, 11.2577 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45492000 1953.7006 10435.3442 6852.1789 73.4856 -67522.0267 -747.8716 0.0000 0.0000 22180.5801 -26774.6088 313.4450 -48955.1888 -26608.8255 313.0145 -249.0495 -245.4096 310982.6795 13.3986 13.2049 PRESSURE: 45492500 -220.14 -452.403 112.534 -452.403 -99.9174 -177.188 112.534 -177.188 -51.3042 GPRESSURE: 45492500 -135.948 -642.959 91.475 -420.483 38.3185 -120.309 68.6662 -25.1455 -199.406 PRESSAVG: 45492500 66.6465 -56.2463 -28.2066 -56.2463 0.429149 -45.128 -28.2066 -45.128 10.939 GPRESSAVG: 45492500 67.3057 -55.8123 -26.5174 -57.095 -0.0635647 -44.9064 -30.2362 -44.9438 11.2069 TIMING: 45492500 CPU: 38790.4, 0.00902752/step Wall: 38790.4, 0.00902752/step, 11.3032 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45492500 1873.9123 10458.1688 6809.2428 81.0366 -67858.6903 -444.7021 0.0000 0.0000 22063.6972 -27017.3347 311.7932 -49081.0319 -26837.3983 312.5135 -123.7873 -99.0118 312644.2253 26.0049 26.1496 PRESSURE: 45493000 329.555 -21.0123 26.3897 -21.0123 56.9836 65.7775 26.3897 65.7775 -470.445 GPRESSURE: 45493000 376.447 14.9444 -127.925 -84.4823 -0.061374 144.978 -24.0411 70.6727 -354.23 PRESSAVG: 45493000 14.0374 -9.59338 5.33121 -9.59338 29.6629 -15.1734 5.33121 -15.1734 24.7411 GPRESSAVG: 45493000 12.6887 -11.1522 5.25149 -8.91003 29.9251 -15.5532 7.975 -15.1238 23.3066 TIMING: 45493000 CPU: 38794.9, 0.00892597/step Wall: 38794.9, 0.00892597/step, 11.1748 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45493000 1860.0726 10434.4947 6855.5989 86.3903 -67733.9420 -575.0972 0.0000 0.0000 22130.4951 -26941.9876 312.7372 -49072.4827 -26767.8817 311.5971 -27.9691 7.3854 312304.2271 22.8138 21.9735 LDB: ============= START OF LOAD BALANCING ============== 38799.5 LDB: ============== END OF LOAD BALANCING =============== 38799.5 LDB: =============== DONE WITH MIGRATION ================ 38799.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38799.9 LDB: Largest compute 280 load 0.041645 is 13.9% of average load 0.299611 LDB: Average compute 0.011308 is 3.8% of average load 0.299611 LDB: TIME 38799.9 LOAD: AVG 0.299611 MAX 0.322252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38799.9 LOAD: AVG 0.299611 MAX 0.322252 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38799.9 LOAD: AVG 0.299611 MAX 0.317203 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38799.9 LDB: =============== DONE WITH MIGRATION ================ 38799.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45493500 278.341 457.402 -170.417 457.402 75.8046 -169.762 -170.417 -169.762 196.431 GPRESSURE: 45493500 301.106 331.723 -133.852 327.3 98.2735 -112.617 128.822 -218.488 184.414 PRESSAVG: 45493500 -53.6403 -45.7692 -20.3683 -45.7692 -3.30527 -58.1637 -20.3683 -58.1637 13.7859 GPRESSAVG: 45493500 -50.9265 -46.5943 -20.6009 -48.0248 -5.03088 -58.5863 -18.9786 -57.7759 14.9552 TIMING: 45493500 CPU: 38799.4, 0.00892547/step Wall: 38799.4, 0.00892547/step, 11.1729 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45493500 1881.1204 10270.4935 6882.5761 90.1128 -67578.9675 -696.1475 0.0000 0.0000 21790.8818 -27359.9304 307.9380 -49150.8122 -27198.3876 310.8976 183.5254 194.5979 312400.5887 -14.3865 -13.6674 PRESSURE: 45494000 -810.07 20.1923 -30.6149 20.1923 -361.18 82.2934 -30.6149 82.2934 282.372 GPRESSURE: 45494000 -822.618 10.4737 47.7609 -114.984 -334.169 -19.0925 -88.1278 129.53 266.047 PRESSAVG: 45494000 -27.8925 -25.8985 22.5626 -25.8985 5.94192 -4.63519 22.5626 -4.63519 6.84809 GPRESSAVG: 45494000 -29.2477 -27.4113 23.6669 -22.8176 7.00618 -5.35554 21.2196 -2.46185 5.99658 TIMING: 45494000 CPU: 38803.8, 0.00894046/step Wall: 38803.8, 0.00894046/step, 11.1905 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45494000 1866.2758 10333.2412 6815.5354 82.2374 -67473.0072 -733.2086 0.0000 0.0000 22026.4695 -27082.4565 311.2672 -49108.9260 -26911.8746 310.1731 -296.2927 -296.9132 311425.5218 -5.0342 -5.4150 PRESSURE: 45494500 -84.3112 -129.676 156.412 -129.676 314.544 -61.2644 156.412 -61.2644 647.569 GPRESSURE: 45494500 78.9125 -187.983 53.7004 22.9922 204.308 -18.7245 140.462 -216.607 579.034 PRESSAVG: 45494500 -25.1926 -71.4323 9.72807 -71.4323 22.1269 12.5317 9.72807 12.5317 -43.0926 GPRESSAVG: 45494500 -25.1132 -70.5457 9.33288 -70.8702 21.0246 13.1009 9.30593 13.4802 -42.1686 TIMING: 45494500 CPU: 38808.3, 0.00888256/step Wall: 38808.3, 0.00888256/step, 11.1168 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45494500 1856.4457 10261.3287 6874.8549 79.2033 -67929.7222 -427.9431 0.0000 0.0000 22008.9186 -27276.9141 311.0191 -49285.8327 -27098.3743 309.8190 292.6007 287.4183 312477.6042 -15.3861 -15.4191 LDB: ============= START OF LOAD BALANCING ============== 38813.8 LDB: ============== END OF LOAD BALANCING =============== 38813.8 LDB: =============== DONE WITH MIGRATION ================ 38813.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38814.1 LDB: Largest compute 2556 load 0.041339 is 13.8% of average load 0.300371 LDB: Average compute 0.011337 is 3.8% of average load 0.300371 LDB: TIME 38814.1 LOAD: AVG 0.300371 MAX 0.321738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38814.1 LOAD: AVG 0.300371 MAX 0.321738 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38814.1 LOAD: AVG 0.300371 MAX 0.317873 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38814.1 LDB: =============== DONE WITH MIGRATION ================ 38814.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45495000 WRITING COORDINATES TO RESTART FILE AT STEP 45495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45495000 276.995 -341.029 -20.1026 -341.029 57.6513 -173.161 -20.1026 -173.161 256.936 GPRESSURE: 45495000 296.235 -192.466 16.8318 -325.703 150.492 -43.2111 -109.901 -260.609 189.554 PRESSAVG: 45495000 -58.5311 -51.5615 39.9066 -51.5615 37.1836 76.6628 39.9066 76.6628 -3.62796 GPRESSAVG: 45495000 -55.7285 -50.9724 38.3914 -51.4334 38.0575 77.4362 40.7152 76.4229 -3.35288 TIMING: 45495000 CPU: 38812.8, 0.00898088/step Wall: 38812.8, 0.00898088/step, 11.2386 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45495000 1838.5173 10238.9590 6875.8398 79.5947 -68050.9196 -347.2730 0.0000 0.0000 21809.6408 -27555.6411 308.2030 -49365.2819 -27377.6902 309.4766 197.1940 212.0939 311624.6312 -8.3251 -7.0080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45495000 PRESSURE: 45495500 15.1114 -278.579 144.375 -278.579 -442.513 -154.782 144.375 -154.782 -321.858 GPRESSURE: 45495500 -2.46739 -307.169 243.415 -370.604 -457.687 -146.925 -18.0258 -213.095 -267.898 PRESSAVG: 45495500 -79.7831 -114.809 43.8308 -114.809 79.2376 49.728 43.8308 49.728 -21.0724 GPRESSAVG: 45495500 -81.1303 -114.919 43.198 -115.009 81.6809 51.389 44.2827 48.2808 -22.1299 TIMING: 45495500 CPU: 38817.3, 0.00917532/step Wall: 38817.3, 0.00917532/step, 11.4806 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45495500 1889.1968 10384.8168 6834.5399 88.0397 -68020.8567 -465.0917 0.0000 0.0000 21856.7159 -27432.6393 308.8683 -49289.3552 -27257.6871 308.4113 -249.7532 -242.6840 310340.7710 -7.2060 -7.1931 PRESSURE: 45496000 -742.269 201.582 378.988 201.582 -66.1647 -535.957 378.988 -535.957 -560.48 GPRESSURE: 45496000 -682.972 261.838 331.105 71.3137 -154.389 -442.047 212.924 -602.185 -460.021 PRESSAVG: 45496000 32.4279 -27.51 -5.96258 -27.51 48.2776 3.12799 -5.96258 3.12799 20.6188 GPRESSAVG: 45496000 31.1805 -26.0891 -5.04551 -26.1378 49.0403 0.7418 -7.11671 2.73672 22.1327 TIMING: 45496000 CPU: 38821.9, 0.00905358/step Wall: 38821.9, 0.00905358/step, 11.327 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45496000 1855.8863 10363.1155 6828.1782 93.9166 -67857.9568 -681.1404 0.0000 0.0000 21981.5845 -27416.4162 310.6329 -49398.0007 -27243.1049 309.4263 -456.3043 -432.4608 310133.1814 33.7748 34.1178 PRESSURE: 45496500 -164.059 -120.022 17.3955 -120.022 -196.253 79.6066 17.3955 79.6066 -413.793 GPRESSURE: 45496500 -207.511 -249.563 -48.3737 -121.333 10.181 249.961 74.5449 -179.017 -478.527 PRESSAVG: 45496500 40.5753 -38.7988 -55.4333 -38.7988 -10.2386 -26.3467 -55.4333 -26.3467 10.4039 GPRESSAVG: 45496500 39.6502 -41.6123 -54.3399 -38.1771 -10.4502 -24.0668 -55.1865 -26.4475 10.8439 TIMING: 45496500 CPU: 38826.3, 0.00894831/step Wall: 38826.3, 0.00894831/step, 11.1941 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45496500 1827.6536 10362.3967 6912.6441 77.5893 -67656.3717 -696.3027 0.0000 0.0000 21738.5642 -27433.8264 307.1986 -49172.3906 -27269.0670 309.3336 -258.0352 -225.2857 311736.7164 13.5802 13.3480 LDB: ============= START OF LOAD BALANCING ============== 38828.3 LDB: ============== END OF LOAD BALANCING =============== 38828.3 LDB: =============== DONE WITH MIGRATION ================ 38828.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38828.7 LDB: Largest compute 2556 load 0.042244 is 14.0% of average load 0.300754 LDB: Average compute 0.011356 is 3.8% of average load 0.300754 LDB: TIME 38828.7 LOAD: AVG 0.300754 MAX 0.323279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38828.7 LOAD: AVG 0.300754 MAX 0.323279 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38828.7 LOAD: AVG 0.300754 MAX 0.318721 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38828.7 LDB: =============== DONE WITH MIGRATION ================ 38828.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45497000 1116.25 12.1141 -20.0199 12.1141 -636.994 201 -20.0199 201 629.36 GPRESSURE: 45497000 985.405 -129.19 78.652 -99.2123 -447.429 281.249 175.119 277.187 591.977 PRESSAVG: 45497000 -27.3282 -68.4291 34.0562 -68.4291 -8.46698 -10.1908 34.0562 -10.1908 3.86578 GPRESSAVG: 45497000 -28.8825 -67.9698 36.1225 -68.5518 -6.65203 -11.0273 34.7912 -9.3994 2.58193 TIMING: 45497000 CPU: 38830.8, 0.008954/step Wall: 38830.8, 0.008954/step, 11.2 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45497000 1860.2569 10355.9905 6802.3706 81.4771 -67920.7826 -378.2414 0.0000 0.0000 22000.1358 -27198.7932 310.8950 -49198.9290 -27031.2524 309.9097 369.5371 376.6510 311821.4228 -10.6431 -10.9842 PRESSURE: 45497500 510.846 -98.9388 -306.362 -98.9388 -239.036 -262.859 -306.362 -262.859 783.686 GPRESSURE: 45497500 682.677 -153.126 -121.035 -59.9982 -244.36 -293.435 -296.511 -288.094 699.006 PRESSAVG: 45497500 -32.8691 -23.279 37.7017 -23.279 23.657 29.4376 37.7017 29.4376 -18.7957 GPRESSAVG: 45497500 -32.8534 -22.2233 36.0911 -23.9519 21.6737 29.4857 35.5432 28.0019 -19.681 TIMING: 45497500 CPU: 38835.3, 0.00897572/step Wall: 38835.3, 0.00897572/step, 11.2259 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45497500 1845.3462 10304.4048 6823.9269 82.2177 -67969.3986 -448.6230 0.0000 0.0000 21938.4986 -27423.6274 310.0240 -49362.1261 -27249.8057 309.4350 351.8319 379.1079 310929.8039 -9.3359 -10.2869 PRESSURE: 45498000 279.551 -32.3946 129.419 -32.3946 367.371 573.446 129.419 573.446 96.664 GPRESSURE: 45498000 443.92 -108.633 94.5628 -84.0371 233.867 707.573 -131.662 398.274 199.758 PRESSAVG: 45498000 -20.6885 -36.5438 -38.0321 -36.5438 -82.5002 5.75708 -38.0321 5.75708 -4.37104 GPRESSAVG: 45498000 -22.2216 -38.3152 -39.2897 -37.9018 -84.3589 7.38084 -41.458 5.12352 -4.27798 TIMING: 45498000 CPU: 38839.8, 0.00893154/step Wall: 38839.8, 0.00893155/step, 11.1694 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45498000 1877.3810 10263.9562 6850.6566 87.4053 -67906.1593 -427.1553 0.0000 0.0000 21943.8023 -27310.1132 310.0990 -49253.9155 -27140.8315 308.9938 247.8621 292.5153 311762.1790 -35.8532 -36.9528 LDB: ============= START OF LOAD BALANCING ============== 38842.6 LDB: ============== END OF LOAD BALANCING =============== 38842.6 LDB: =============== DONE WITH MIGRATION ================ 38842.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38843 LDB: Largest compute 280 load 0.044836 is 14.9% of average load 0.300031 LDB: Average compute 0.011311 is 3.8% of average load 0.300031 LDB: TIME 38843 LOAD: AVG 0.300031 MAX 0.324981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38843 LOAD: AVG 0.300031 MAX 0.324981 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38843 LOAD: AVG 0.300031 MAX 0.317672 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38843 LDB: =============== DONE WITH MIGRATION ================ 38843 Info: useSync: 1 useProxySync: 0 PRESSURE: 45498500 18.5822 199.722 44.4257 199.722 -90.8093 23.8971 44.4257 23.8971 -184.63 GPRESSURE: 45498500 80.0485 206.17 -73.7917 92.3697 -44.2025 -28.9263 87.3517 35.9256 -192.762 PRESSAVG: 45498500 86.9796 -6.83856 32.4806 -6.83856 -56.4287 71.8142 32.4806 71.8142 -0.280683 GPRESSAVG: 45498500 86.3239 -7.11981 34.7098 -5.36934 -56.1327 70.13 34.0006 72.1066 -0.433917 TIMING: 45498500 CPU: 38844.2, 0.00894113/step Wall: 38844.2, 0.00894113/step, 11.1801 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45498500 1906.7108 10394.1196 6842.2120 72.7383 -67985.7371 -436.8648 0.0000 0.0000 22000.4111 -27206.4102 310.8989 -49206.8213 -27045.0184 310.1725 -85.6189 -52.3053 312337.3849 10.0901 9.9191 PRESSURE: 45499000 -343.202 29.9724 -93.2842 29.9724 87.7775 -152.264 -93.2842 -152.264 -695.685 GPRESSURE: 45499000 -254.245 98.5071 -33.9203 106.205 125.612 -137.305 115.639 -127.903 -695.381 PRESSAVG: 45499000 46.6019 51.5173 -5.46523 51.5173 -26.1072 -9.40611 -5.46523 -9.40611 -13.2307 GPRESSAVG: 45499000 45.0343 48.4426 -5.62263 51.11 -25.2454 -7.05991 -5.90727 -9.57803 -12.9409 TIMING: 45499000 CPU: 38848.7, 0.00892348/step Wall: 38848.7, 0.00892349/step, 11.1568 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45499000 1853.5846 10359.3671 6879.6534 79.5309 -67563.1980 -853.9952 0.0000 0.0000 22023.0213 -27222.0359 311.2184 -49245.0572 -27046.2464 310.2326 -317.0362 -274.6716 311618.8368 2.4213 2.2827 PRESSURE: 45499500 -114.985 -29.0164 46.7353 -29.0164 -475.061 192.903 46.7353 192.903 -130.151 GPRESSURE: 45499500 -120.021 -47.9241 80.7394 27.8108 -440.405 206.892 153.187 419.663 -101.003 PRESSAVG: 45499500 94.3207 -4.41106 28.4935 -4.41106 -32.6434 71.3375 28.4935 71.3375 -1.68939 GPRESSAVG: 45499500 94.0024 -2.67808 28.0942 -4.14397 -33.6056 70.7847 28.5702 70.8809 -3.07636 TIMING: 45499500 CPU: 38853.2, 0.0089201/step Wall: 38853.2, 0.0089201/step, 11.1514 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45499500 1920.5581 10271.1150 6863.8880 70.9668 -67781.0592 -679.6017 0.0000 0.0000 21942.4326 -27391.7004 310.0796 -49334.1330 -27210.8004 310.5145 -240.0659 -220.4764 312674.5672 19.9960 19.1068 LDB: ============= START OF LOAD BALANCING ============== 38856.9 LDB: ============== END OF LOAD BALANCING =============== 38856.9 LDB: =============== DONE WITH MIGRATION ================ 38856.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38857.3 LDB: Largest compute 280 load 0.040979 is 13.6% of average load 0.300917 LDB: Average compute 0.011338 is 3.8% of average load 0.300917 LDB: TIME 38857.3 LOAD: AVG 0.300917 MAX 0.325215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38857.3 LOAD: AVG 0.300917 MAX 0.325215 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38857.3 LOAD: AVG 0.300917 MAX 0.317919 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38857.3 LDB: =============== DONE WITH MIGRATION ================ 38857.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45500000 WRITING COORDINATES TO RESTART FILE AT STEP 45500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45500000 -944.955 162.542 -110.075 162.542 92.8136 -52.6556 -110.075 -52.6556 -474.994 GPRESSURE: 45500000 -931.111 128.411 -115.022 334.586 2.91709 -162.349 -103.761 -100.873 -314.542 PRESSAVG: 45500000 -2.31492 -38.769 20.8596 -38.769 -55.738 10.953 20.8596 10.953 14.9981 GPRESSAVG: 45500000 -3.28411 -39.936 18.7918 -38.9774 -57.5094 10.2559 22.6107 10.8362 15.4627 TIMING: 45500000 CPU: 38857.7, 0.00902189/step Wall: 38857.7, 0.00902189/step, 11.2774 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45500000 1961.9511 10405.3671 6862.1069 79.1872 -67510.0771 -799.6498 0.0000 0.0000 21774.5558 -27226.5589 307.7072 -49001.1147 -27057.0862 310.1727 -442.3785 -414.2454 311360.2608 -14.3516 -15.1103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45500000 PRESSURE: 45500500 -34.0431 -202.103 75.0512 -202.103 -243.136 -525.516 75.0512 -525.516 -235.926 GPRESSURE: 45500500 -12.3143 -73.3818 82.8352 -81.9265 -206.412 -391.072 19.5237 -454.258 -257.73 PRESSAVG: 45500500 56.4278 -8.63117 -21.5227 -8.63117 -6.36374 12.4385 -21.5227 12.4385 -1.73459 GPRESSAVG: 45500500 57.1239 -7.88747 -18.8375 -10.3406 -7.90176 14.8981 -20.4505 14.8278 -2.77561 TIMING: 45500500 CPU: 38862.2, 0.00894524/step Wall: 38862.2, 0.00894524/step, 11.1803 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45500500 1875.1759 10309.5540 6895.4697 89.7842 -67671.3967 -760.0972 0.0000 0.0000 21812.1477 -27449.3623 308.2385 -49261.5101 -27283.9449 309.1731 -171.0348 -158.8186 311619.5571 16.1098 15.4822 PRESSURE: 45501000 817.269 143.438 31.4525 143.438 413.752 -341.157 31.4525 -341.157 799.441 GPRESSURE: 45501000 744.35 229.424 -138.597 251.656 510.901 -180.683 -7.66644 -272.943 823.038 PRESSAVG: 45501000 46.9819 -13.7224 21.6114 -13.7224 -15.9571 -48.4125 21.6114 -48.4125 26.8963 GPRESSAVG: 45501000 47.1039 -16.9744 20.6841 -14.5778 -15.6589 -50.3239 19.4082 -51.6982 26.2852 TIMING: 45501000 CPU: 38866.6, 0.00889739/step Wall: 38866.6, 0.00889739/step, 11.1193 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45501000 1859.6197 10330.8266 6869.5040 85.4317 -67876.4193 -395.9699 0.0000 0.0000 22035.1289 -27091.8784 311.3895 -49127.0073 -26920.1101 309.2324 676.8204 692.7630 311649.4644 19.3071 19.2434 LDB: ============= START OF LOAD BALANCING ============== 38871.2 LDB: ============== END OF LOAD BALANCING =============== 38871.2 LDB: =============== DONE WITH MIGRATION ================ 38871.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38871.6 LDB: Largest compute 280 load 0.041253 is 13.8% of average load 0.299114 LDB: Average compute 0.011278 is 3.8% of average load 0.299114 LDB: TIME 38871.6 LOAD: AVG 0.299114 MAX 0.326738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38871.6 LOAD: AVG 0.299114 MAX 0.326738 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38871.6 LOAD: AVG 0.299114 MAX 0.316354 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38871.6 LDB: =============== DONE WITH MIGRATION ================ 38871.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45501500 15.1968 -122.451 54.2287 -122.451 -427.756 -208.272 54.2287 -208.272 -111.61 GPRESSURE: 45501500 13.8697 30.3428 18.8326 -99.9119 -416.766 -105.343 103.605 -147.113 -54.8017 PRESSAVG: 45501500 11.8648 37.0973 56.6625 37.0973 34.8786 -61.6805 56.6625 -61.6805 29.7156 GPRESSAVG: 45501500 10.8532 38.0397 55.8852 39.5514 33.901 -61.1088 57.7878 -62.2279 31.6197 TIMING: 45501500 CPU: 38871.1, 0.00894477/step Wall: 38871.1, 0.00894477/step, 11.1772 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45501500 1853.0782 10349.1879 6889.1614 82.1716 -67571.6561 -710.9173 0.0000 0.0000 22068.7960 -27040.1783 311.8653 -49108.9743 -26865.7705 310.7517 -174.7232 -152.5659 312306.8723 25.4863 25.4580 PRESSURE: 45502000 -262.564 -127.058 -74.259 -127.058 -228.006 -188.789 -74.259 -188.789 -187.807 GPRESSURE: 45502000 -352.115 40.7599 38.9894 -199.235 -144.366 -251.713 -91.6533 34.7709 -182.136 PRESSAVG: 45502000 30.7841 -8.60404 51.5626 -8.60404 -23.8583 -52.6143 51.5626 -52.6143 21.2851 GPRESSAVG: 45502000 31.2422 -10.1712 50.7074 -9.34969 -22.9888 -51.8242 52.0276 -51.8328 22.3951 TIMING: 45502000 CPU: 38875.5, 0.00892319/step Wall: 38875.5, 0.00892319/step, 11.149 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45502000 1834.9604 10186.4973 6841.3052 90.0048 -67720.2466 -453.3839 0.0000 0.0000 21912.2721 -27308.5908 309.6534 -49220.8628 -27123.3383 309.7142 -226.1256 -226.2058 313345.1720 9.4036 10.2162 PRESSURE: 45502500 113.629 -150.135 124.227 -150.135 -140.838 -101.39 124.227 -101.39 71.2237 GPRESSURE: 45502500 49.6557 -240.703 214.816 -137.36 -125.023 -13.8041 23.0835 3.18352 150.691 PRESSAVG: 45502500 44.4885 -3.59403 65.3716 -3.59403 -34.7608 16.404 65.3716 16.404 -18.0191 GPRESSAVG: 45502500 44.9187 -5.99583 65.4924 -3.46715 -36.6128 14.6501 65.6877 15.8725 -18.9246 TIMING: 45502500 CPU: 38880, 0.0089138/step Wall: 38880, 0.0089138/step, 11.1361 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45502500 1860.4733 10406.0199 6838.0369 86.7090 -67626.0093 -630.3585 0.0000 0.0000 21852.9757 -27212.1530 308.8154 -49065.1287 -27044.0297 309.4461 14.6715 25.1078 312052.5222 -2.7638 -3.5396 LDB: ============= START OF LOAD BALANCING ============== 38885.6 LDB: ============== END OF LOAD BALANCING =============== 38885.6 LDB: =============== DONE WITH MIGRATION ================ 38885.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38885.9 LDB: Largest compute 112 load 0.038627 is 12.9% of average load 0.300388 LDB: Average compute 0.011320 is 3.8% of average load 0.300388 LDB: TIME 38885.9 LOAD: AVG 0.300388 MAX 0.320009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38885.9 LOAD: AVG 0.300388 MAX 0.320009 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38885.9 LOAD: AVG 0.300388 MAX 0.318221 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38885.9 LDB: =============== DONE WITH MIGRATION ================ 38885.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45503000 60.7997 -385.542 -43.0782 -385.542 -93.886 -228.064 -43.0782 -228.064 -438.619 GPRESSURE: 45503000 113.955 -322.233 -116.611 -350.003 -208.421 -200.331 -185.388 -91.1565 -370.426 PRESSAVG: 45503000 71.2919 -54.0338 57.7713 -54.0338 -33.5124 75.0004 57.7713 75.0004 -18.6794 GPRESSAVG: 45503000 71.4205 -54.075 58.4999 -53.6945 -33.9527 73.5325 54.965 75.2739 -18.9939 TIMING: 45503000 CPU: 38884.5, 0.00906227/step Wall: 38884.5, 0.00906227/step, 11.3203 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45503000 1896.2835 10396.3320 6862.4265 102.7177 -67797.2909 -511.3957 0.0000 0.0000 21819.4927 -27231.4342 308.3423 -49050.9269 -27067.2109 310.8095 -157.2352 -154.9640 313158.5410 6.3667 6.1580 PRESSURE: 45503500 284.365 -107.711 366.609 -107.711 172.877 157.893 366.609 157.893 195.31 GPRESSURE: 45503500 185.738 -153.821 264.64 58.65 237.175 205.97 179.3 -37.4842 264.064 PRESSAVG: 45503500 -9.30115 -19.4022 32.6885 -19.4022 -1.36834 18.4846 32.6885 18.4846 -34.6695 GPRESSAVG: 45503500 -8.23459 -21.0786 31.2949 -17.0755 -2.75405 18.6242 32.0052 18.4137 -35.2223 TIMING: 45503500 CPU: 38889, 0.00889707/step Wall: 38889, 0.00889707/step, 11.1127 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45503500 1867.6514 10487.7690 6865.0437 73.6079 -67759.7894 -471.4679 0.0000 0.0000 21937.9536 -26999.2319 310.0163 -48937.1854 -26815.0690 310.7323 217.5172 228.9921 311247.9511 -15.1130 -15.4036 PRESSURE: 45504000 -22.4944 -215.342 -6.39696 -215.342 249.451 -109.163 -6.39696 -109.163 93.9331 GPRESSURE: 45504000 -0.749148 -180.911 121.589 -24.2541 233.888 0.824747 -113.132 -181.468 66.4889 PRESSAVG: 45504000 20.1892 36.1731 56.458 36.1731 51.5831 -58.7772 56.458 -58.7772 31.1319 GPRESSAVG: 45504000 18.6617 34.5398 54.1495 33.5105 50.5614 -57.8933 56.8151 -57.4331 31.9965 TIMING: 45504000 CPU: 38893.4, 0.00892564/step Wall: 38893.4, 0.00892564/step, 11.1471 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45504000 1898.8779 10466.1183 6853.6515 93.8791 -67861.0866 -508.9089 0.0000 0.0000 21963.0586 -27094.4102 310.3711 -49057.4687 -26917.5558 312.0879 106.9633 99.8758 311005.9100 34.3014 33.7399 PRESSURE: 45504500 113.571 -78.4358 -156.881 -78.4358 17.0313 -52.9699 -156.881 -52.9699 85.2831 GPRESSURE: 45504500 148.854 -235.733 -139.96 -14.4742 120.75 62.075 -225.763 -93.2545 -30.2938 PRESSAVG: 45504500 -58.0425 0.738499 31.2425 0.738499 70.7926 -61.9062 31.2425 -61.9062 -22.7397 GPRESSAVG: 45504500 -57.5026 3.01323 29.7969 -0.141892 69.7234 -61.1128 29.7047 -60.7601 -22.5214 TIMING: 45504500 CPU: 38897.9, 0.00890775/step Wall: 38897.9, 0.00890775/step, 11.1235 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45504500 1906.6301 10442.0055 6787.3208 76.2409 -67804.8176 -513.4849 0.0000 0.0000 21899.6732 -27206.4321 309.4753 -49106.1053 -27035.9871 310.8978 71.9619 79.7699 310830.5460 -3.3298 -3.4335 LDB: ============= START OF LOAD BALANCING ============== 38899.8 LDB: ============== END OF LOAD BALANCING =============== 38899.8 LDB: =============== DONE WITH MIGRATION ================ 38899.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38900.2 LDB: Largest compute 280 load 0.044124 is 14.7% of average load 0.301034 LDB: Average compute 0.011395 is 3.8% of average load 0.301034 LDB: TIME 38900.2 LOAD: AVG 0.301034 MAX 0.340969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38900.2 LOAD: AVG 0.301034 MAX 0.340969 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38900.2 LOAD: AVG 0.301034 MAX 0.319014 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38900.2 LDB: =============== DONE WITH MIGRATION ================ 38900.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45505000 633.522 216.876 1.03722 216.876 13.5597 -52.037 1.03722 -52.037 163.707 GPRESSURE: 45505000 611.51 302.326 -211.62 139.737 51.5243 -175.566 39.4021 0.496519 180.857 PRESSAVG: 45505000 15.1825 60.2243 -1.99409 60.2243 21.3342 -50.11 -1.99409 -50.11 17.9386 GPRESSAVG: 45505000 15.7936 61.7289 -0.411744 60.1708 22.1385 -50.8276 -4.20192 -51.2518 17.4569 TIMING: 45505000 CPU: 38902.4, 0.00900618/step Wall: 38902.4, 0.00900618/step, 11.2452 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45505000 1851.2424 10380.5108 6786.4234 81.1985 -67572.6163 -670.6753 0.0000 0.0000 21991.3702 -27152.5463 310.7712 -49143.9164 -26978.7022 310.3342 270.2629 281.2971 311708.0148 18.1518 18.4630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45505000 WRITING COORDINATES TO DCD FILE AT STEP 45505000 WRITING COORDINATES TO RESTART FILE AT STEP 45505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45505500 139.237 -362.356 337.165 -362.356 340.88 10.6714 337.165 10.6714 -732.421 GPRESSURE: 45505500 133.167 -356.496 429.988 -409.61 306.326 -41.242 187.346 61.034 -655.077 PRESSAVG: 45505500 -17.7391 42.6508 9.45513 42.6508 27.9335 -12.9232 9.45513 -12.9232 20.8337 GPRESSAVG: 45505500 -16.5725 42.7973 8.5739 41.9522 27.1713 -13.9375 9.96161 -12.7293 19.5031 TIMING: 45505500 CPU: 38906.8, 0.00887922/step Wall: 38906.8, 0.00887922/step, 11.0855 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45505500 1891.6311 10387.4263 6819.0306 99.9475 -67872.1740 -436.2825 0.0000 0.0000 22024.0235 -27086.3975 311.2326 -49110.4210 -26914.8386 310.8840 -84.1013 -71.8616 311893.0023 10.3427 10.0340 PRESSURE: 45506000 -325.82 -72.0569 132.906 -72.0569 -153.828 -17.6433 132.906 -17.6433 371.788 GPRESSURE: 45506000 -157.905 -229.82 77.8981 -228.572 -175.753 126.688 167.371 -37.3004 324.112 PRESSAVG: 45506000 -101.307 -28.3434 27.3051 -28.3434 48.2537 -5.17668 27.3051 -5.17668 -15.3861 GPRESSAVG: 45506000 -100.955 -30.1411 28.3048 -28.5439 48.309 -3.34676 27.0637 -4.59718 -15.2075 TIMING: 45506000 CPU: 38911.3, 0.00890719/step Wall: 38911.3, 0.00890719/step, 11.1191 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45506000 1849.1037 10270.8021 6872.9640 78.9757 -67586.2964 -641.6691 0.0000 0.0000 22093.4365 -27062.6835 312.2135 -49156.1200 -26884.5301 310.4644 -35.9535 -3.1820 311623.6825 -22.8131 -22.6178 LDB: ============= START OF LOAD BALANCING ============== 38914.1 LDB: ============== END OF LOAD BALANCING =============== 38914.1 LDB: =============== DONE WITH MIGRATION ================ 38914.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38914.5 LDB: Largest compute 280 load 0.038960 is 13.0% of average load 0.300625 LDB: Average compute 0.011364 is 3.8% of average load 0.300625 LDB: TIME 38914.5 LOAD: AVG 0.300625 MAX 0.327944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38914.5 LOAD: AVG 0.300625 MAX 0.327944 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38914.5 LOAD: AVG 0.300625 MAX 0.317597 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38914.5 LDB: =============== DONE WITH MIGRATION ================ 38914.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45506500 45.9076 -0.823148 -539.586 -0.823148 -334.235 71.8502 -539.586 71.8502 -172.763 GPRESSURE: 45506500 -60.4541 -32.762 -607.74 -25.6316 -286.697 101.35 -452.502 -8.73124 -62.5155 PRESSAVG: 45506500 -48.434 -34.7506 -22.2672 -34.7506 72.3336 -21.9295 -22.2672 -21.9295 -11.4999 GPRESSAVG: 45506500 -49.3104 -33.6789 -21.5778 -33.6697 71.6383 -23.3562 -23.8799 -21.9997 -10.9775 TIMING: 45506500 CPU: 38915.8, 0.0089666/step Wall: 38915.8, 0.0089666/step, 11.1921 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45506500 1886.3051 10327.4825 6849.3451 79.5532 -67743.8860 -561.7938 0.0000 0.0000 21991.2984 -27171.6954 310.7701 -49162.9939 -26999.9879 310.0673 -153.6967 -136.5556 310112.2949 4.1332 3.7835 PRESSURE: 45507000 -747.378 -141.123 -102.815 -141.123 -299.722 -117.075 -102.815 -117.075 -340.868 GPRESSURE: 45507000 -663.826 -22.7616 -70.6109 -137.875 -186.621 84.7328 -271.544 -98.9596 -489.656 PRESSAVG: 45507000 10.5562 -53.8705 44.0305 -53.8705 -0.824667 -86.6689 44.0305 -86.6689 -3.0064 GPRESSAVG: 45507000 10.5408 -53.1535 45.0964 -54.0392 -1.26177 -86.6776 42.8997 -86.1123 -1.82535 TIMING: 45507000 CPU: 38920.2, 0.0089594/step Wall: 38920.2, 0.0089594/step, 11.1818 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45507000 1882.0662 10269.1445 6801.8635 84.0464 -67556.3438 -745.0106 0.0000 0.0000 22037.2365 -27226.9973 311.4193 -49264.2339 -27048.9545 310.5152 -462.6560 -446.7011 310853.3057 2.2417 2.4846 PRESSURE: 45507500 355.576 178.996 -281.101 178.996 486.104 160.403 -281.101 160.403 486.263 GPRESSURE: 45507500 385.749 90.8966 -181.622 355.497 646.556 202.848 -177.448 155.05 349.704 PRESSAVG: 45507500 19.881 -24.1374 -6.57058 -24.1374 4.56483 -19.4591 -6.57058 -19.4591 11.1144 GPRESSAVG: 45507500 19.7922 -24.2692 -7.35093 -23.3358 4.61501 -22.4281 -7.49212 -17.8639 10.1744 TIMING: 45507500 CPU: 38924.7, 0.00891212/step Wall: 38924.7, 0.00891212/step, 11.1216 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45507500 1867.8921 10301.5471 6858.6001 78.7115 -68166.1854 -293.8909 0.0000 0.0000 22019.5794 -27333.7460 311.1698 -49353.3254 -27161.6635 310.4317 442.6478 460.6698 311236.0482 11.8534 11.5272 LDB: ============= START OF LOAD BALANCING ============== 38928.4 LDB: ============== END OF LOAD BALANCING =============== 38928.4 LDB: =============== DONE WITH MIGRATION ================ 38928.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38928.8 LDB: Largest compute 280 load 0.042134 is 14.0% of average load 0.300507 LDB: Average compute 0.011315 is 3.8% of average load 0.300507 LDB: TIME 38928.8 LOAD: AVG 0.300507 MAX 0.32428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38928.8 LOAD: AVG 0.300507 MAX 0.32428 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38928.8 LOAD: AVG 0.300507 MAX 0.318082 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38928.8 LDB: =============== DONE WITH MIGRATION ================ 38928.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45508000 -57.1146 -158.253 -140.674 -158.253 100.96 -152.719 -140.674 -152.719 -364.9 GPRESSURE: 45508000 179.05 -230.121 -46.8204 -25.2363 -35.7888 -315.55 122.067 -193.209 -393.755 PRESSAVG: 45508000 -85.0101 57.5481 10.2939 57.5481 56.8474 -60.7856 10.2939 -60.7856 -13.6041 GPRESSAVG: 45508000 -84.5206 55.6609 11.2018 58.8967 57.2241 -60.9222 7.57937 -61.8949 -12.9859 TIMING: 45508000 CPU: 38929.2, 0.0089471/step Wall: 38929.2, 0.0089471/step, 11.164 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45508000 1886.5578 10268.7904 6824.6486 78.6060 -67752.0439 -654.0361 0.0000 0.0000 22040.3408 -27307.1364 311.4632 -49347.4773 -27128.3657 309.8406 -107.0184 -83.4979 311684.0096 -13.9223 -13.4275 PRESSURE: 45508500 77.9772 58.7727 22.7053 58.7727 227.786 -106.347 22.7053 -106.347 12.2914 GPRESSURE: 45508500 32.5237 306.484 112.523 52.2334 226.704 -247.326 53.5643 48.7519 91.2447 PRESSAVG: 45508500 3.18066 17.4737 8.77788 17.4737 -38.8054 -89.8572 8.77788 -89.8572 19.5866 GPRESSAVG: 45508500 4.35781 18.2277 7.33855 17.1208 -38.2428 -89.8484 7.6191 -90.0921 19.8579 TIMING: 45508500 CPU: 38933.6, 0.00894356/step Wall: 38933.6, 0.00894356/step, 11.1583 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45508500 1849.9193 10348.7311 6848.1808 81.7098 -67896.3509 -597.8143 0.0000 0.0000 21833.0705 -27532.5537 308.5341 -49365.6243 -27353.7216 309.7528 106.0182 116.8242 310449.5234 -5.3461 -4.6757 PRESSURE: 45509000 -116.721 40.6664 286.977 40.6664 -102.254 128.108 286.977 128.108 325.872 GPRESSURE: 45509000 -120.517 -129.891 123.521 105.145 105.38 81.8478 128.402 261.055 203.05 PRESSAVG: 45509000 9.17864 -48.6534 45.8 -48.6534 2.12129 -13.716 45.8 -13.716 29.9517 GPRESSAVG: 45509000 9.99162 -47.6738 45.9222 -49.1144 1.5117 -14.2043 44.176 -14.2725 30.6349 TIMING: 45509000 CPU: 38938.1, 0.00898124/step Wall: 38938.1, 0.00898124/step, 11.2041 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45509000 1871.2393 10163.8308 6849.7776 81.1662 -67926.1806 -655.4523 0.0000 0.0000 21954.5157 -27661.1034 310.2503 -49615.6190 -27489.4831 308.6692 35.6322 62.6378 311800.9356 13.7505 14.0461 LDB: ============= START OF LOAD BALANCING ============== 38942.8 LDB: ============== END OF LOAD BALANCING =============== 38942.8 LDB: =============== DONE WITH MIGRATION ================ 38942.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38943.1 LDB: Largest compute 280 load 0.045244 is 15.1% of average load 0.299844 LDB: Average compute 0.011365 is 3.8% of average load 0.299844 LDB: TIME 38943.1 LOAD: AVG 0.299844 MAX 0.322416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38943.1 LOAD: AVG 0.299844 MAX 0.322416 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38943.1 LOAD: AVG 0.299844 MAX 0.317687 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38943.1 LDB: =============== DONE WITH MIGRATION ================ 38943.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45509500 -133.034 -353.63 -106.512 -353.63 30.2629 -168.211 -106.512 -168.211 417.83 GPRESSURE: 45509500 -55.1051 -304.902 -139.633 -171.204 74.9275 -158.338 -204.818 -142.779 353.385 PRESSAVG: 45509500 -26.5407 -23.6916 33.5657 -23.6916 31.4286 41.1349 33.5657 41.1349 10.8408 GPRESSAVG: 45509500 -26.4762 -24.4332 35.4484 -22.7012 32.9452 41.6679 34.6408 40.063 12.0529 TIMING: 45509500 CPU: 38942.6, 0.0089859/step Wall: 38942.6, 0.0089859/step, 11.2087 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45509500 1918.9368 10218.4926 6835.9519 84.3773 -67904.8101 -514.7307 0.0000 0.0000 21863.2100 -27498.5722 308.9601 -49361.7823 -27320.4836 308.3244 105.0199 124.4025 313055.4324 5.2429 6.1740 WRITING COORDINATES TO DCD FILE AT STEP 45510000 WRITING COORDINATES TO RESTART FILE AT STEP 45510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45510000 -396.304 284.195 161.976 284.195 -106.76 -106.879 161.976 -106.879 104.667 GPRESSURE: 45510000 -449.036 88.5022 221.275 274.856 -22.3907 -70.4302 325.55 2.30805 122.574 PRESSAVG: 45510000 -48.8794 -89.3387 49.2748 -89.3387 37.451 -40.527 49.2748 -40.527 18.0649 GPRESSAVG: 45510000 -47.8572 -90.7817 51.7694 -88.6073 37.318 -42.4167 47.2004 -40.3486 17.3523 TIMING: 45510000 CPU: 38947.1, 0.00900346/step Wall: 38947.1, 0.00900346/step, 11.2293 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45510000 1857.5000 10395.9071 6816.2941 76.3983 -67651.4475 -890.0085 0.0000 0.0000 21957.0325 -27438.3240 310.2859 -49395.3565 -27276.7161 309.0145 -132.7991 -116.2844 311963.6293 2.2121 2.2710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45510000 PRESSURE: 45510500 367.714 -3.58511 183.65 -3.58511 1321.56 12.8177 183.65 12.8177 -522.679 GPRESSURE: 45510500 539.141 8.53235 146.642 9.49702 1029.25 -110.423 150.484 -0.861386 -309.852 PRESSAVG: 45510500 -6.07896 -96.4926 -23.2636 -96.4926 56.8515 4.91704 -23.2636 4.91704 8.13634 GPRESSAVG: 45510500 -5.88154 -96.5585 -22.5678 -95.9811 55.6923 5.45598 -22.4597 2.8638 7.21486 TIMING: 45510500 CPU: 38951.6, 0.00891809/step Wall: 38951.6, 0.00891809/step, 11.1216 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45510500 1890.2059 10371.7534 6819.3897 78.6471 -67861.2170 -420.2663 0.0000 0.0000 21809.2398 -27312.2473 308.1974 -49121.4871 -27141.7885 309.2151 388.8642 419.5134 311917.3146 19.6363 19.0085 LDB: ============= START OF LOAD BALANCING ============== 38957.1 LDB: ============== END OF LOAD BALANCING =============== 38957.1 LDB: =============== DONE WITH MIGRATION ================ 38957.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38957.4 LDB: Largest compute 2534 load 0.039744 is 13.3% of average load 0.299235 LDB: Average compute 0.011315 is 3.8% of average load 0.299235 LDB: TIME 38957.4 LOAD: AVG 0.299235 MAX 0.322477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38957.5 LOAD: AVG 0.299235 MAX 0.322477 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38957.5 LOAD: AVG 0.299235 MAX 0.316601 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38957.5 LDB: =============== DONE WITH MIGRATION ================ 38957.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45511000 -138.784 -208.036 -23.9332 -208.036 -447.756 293.068 -23.9332 293.068 162.512 GPRESSURE: 45511000 -152.388 -318.759 -119.377 -243.125 -483.145 371.345 121.153 173.722 248.442 PRESSAVG: 45511000 -52.4612 -54.0012 -47.9452 -54.0012 47.2924 17.66 -47.9452 17.66 -17.7819 GPRESSAVG: 45511000 -53.3814 -54.5953 -48.0388 -54.4314 47.7749 18.9354 -48.1248 16.753 -17.3814 TIMING: 45511000 CPU: 38956, 0.0089114/step Wall: 38956, 0.00891141/step, 11.112 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45511000 1916.0573 10430.8481 6860.4553 88.4751 -67872.6289 -550.0180 0.0000 0.0000 21950.2343 -27176.5769 310.1898 -49126.8112 -27006.7671 310.5515 -141.3427 -129.0304 312681.9691 -7.6502 -7.6626 PRESSURE: 45511500 -128.544 -229.09 -193.809 -229.09 174.666 -421.401 -193.809 -421.401 -162.048 GPRESSURE: 45511500 21.5462 -310.476 -40.9868 -218.897 50.6931 -396.044 -191.501 -306.438 -110.918 PRESSAVG: 45511500 -79.3553 -23.8673 3.15141 -23.8673 89.6136 -77.4166 3.15141 -77.4166 -12.8012 GPRESSAVG: 45511500 -82.5301 -25.0968 1.47146 -22.0275 89.2631 -80.0578 4.94198 -74.4405 -10.8313 TIMING: 45511500 CPU: 38960.5, 0.00890919/step Wall: 38960.5, 0.00890919/step, 11.108 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45511500 1910.7462 10436.4200 6887.1274 78.3723 -67868.4828 -473.2688 0.0000 0.0000 22206.8355 -26822.2501 313.8160 -49029.0856 -26644.6424 311.2438 -38.6419 -12.8929 312689.9327 -0.8476 -1.3661 PRESSURE: 45512000 498.541 -220.738 -168.733 -220.738 281.205 104.134 -168.733 104.134 73.0023 GPRESSURE: 45512000 513.244 -149.511 -136.266 -230.272 355.468 213.774 -137.144 -122.004 33.7764 PRESSAVG: 45512000 -104.841 -18.5768 23.4218 -18.5768 53.2067 -2.06851 23.4218 -2.06851 27.5439 GPRESSAVG: 45512000 -105.077 -18.1927 21.7688 -18.3787 51.6708 -1.37742 22.7146 -2.88057 26.7785 TIMING: 45512000 CPU: 38964.9, 0.00889244/step Wall: 38964.9, 0.00889244/step, 11.0859 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45512000 1883.1544 10366.1293 6872.1094 87.1641 -67709.5972 -489.7296 0.0000 0.0000 21922.8843 -27067.8854 309.8033 -48990.7697 -26900.2227 311.2549 284.2493 300.8293 312089.3193 -8.0301 -8.8758 PRESSURE: 45512500 -678.729 -447.516 5.6184 -447.516 68.9907 64.7136 5.6184 64.7136 445.302 GPRESSURE: 45512500 -480.775 -178.251 214.117 -227.91 -129.575 -73.9302 58.8963 -39.1847 499.089 PRESSAVG: 45512500 -19.8706 34.7066 2.26921 34.7066 -3.01412 -23.8755 2.26921 -23.8755 3.44705 GPRESSAVG: 45512500 -18.6849 36.5178 2.63956 33.9117 -2.40495 -25.9402 2.26772 -24.5392 2.40362 TIMING: 45512500 CPU: 38969.4, 0.00894939/step Wall: 38969.4, 0.00894939/step, 11.1557 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45512500 1862.3822 10415.8643 6832.6318 83.1729 -67588.7962 -696.8090 0.0000 0.0000 21964.0726 -27127.4815 310.3854 -49091.5540 -26961.8324 311.3889 -54.8120 -37.0873 312399.7035 -6.4792 -6.2287 LDB: ============= START OF LOAD BALANCING ============== 38971.4 LDB: ============== END OF LOAD BALANCING =============== 38971.4 LDB: =============== DONE WITH MIGRATION ================ 38971.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38971.7 LDB: Largest compute 280 load 0.038533 is 12.8% of average load 0.300493 LDB: Average compute 0.011323 is 3.8% of average load 0.300493 LDB: TIME 38971.7 LOAD: AVG 0.300493 MAX 0.320424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38971.7 LOAD: AVG 0.300493 MAX 0.320424 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38971.7 LOAD: AVG 0.300493 MAX 0.317591 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38971.7 LDB: =============== DONE WITH MIGRATION ================ 38971.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45513000 178.844 89.3382 -25.357 89.3382 -36.0658 21.2617 -25.357 21.2617 55.302 GPRESSURE: 45513000 173.298 1.35156 109.077 218.139 57.3829 254.595 48.9319 -255.332 44.7012 PRESSAVG: 45513000 -33.4951 -8.2468 20.6605 -8.2468 45.4108 15.4299 20.6605 15.4299 45.0231 GPRESSAVG: 45513000 -35.7158 -9.36333 17.792 -4.24101 44.5434 16.3012 19.8911 15.8389 43.6918 TIMING: 45513000 CPU: 38973.9, 0.00891157/step Wall: 38973.9, 0.00891157/step, 11.1073 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45513000 1822.0521 10402.0473 6805.1603 86.8987 -67936.1272 -427.5431 0.0000 0.0000 21835.9090 -27411.6029 308.5743 -49247.5118 -27237.6720 311.1400 66.0266 91.7939 312093.8343 18.9796 17.5065 PRESSURE: 45513500 -279.266 -232.184 121.738 -232.184 338.887 -178.325 121.738 -178.325 -70.2502 GPRESSURE: 45513500 -209.977 -283.524 61.863 -268.102 340.882 -296.676 172.309 -145.536 -130.082 PRESSAVG: 45513500 -70.3527 7.68798 8.63271 7.68798 129.584 37.4754 8.63271 37.4754 8.73736 GPRESSAVG: 45513500 -69.9545 7.20008 10.9806 7.94209 128.535 38.2753 9.40653 36.0822 8.42386 TIMING: 45513500 CPU: 38978.3, 0.00888106/step Wall: 38978.3, 0.00888106/step, 11.068 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45513500 1842.6856 10432.8858 6809.5248 78.0767 -67584.4627 -698.8409 0.0000 0.0000 21907.8740 -27212.2566 309.5912 -49120.1306 -27052.4165 309.7807 -3.5432 0.2747 311052.4238 22.6561 22.3349 PRESSURE: 45514000 128.277 26.5296 117.957 26.5296 84.5286 -48.2061 117.957 -48.2061 -385.381 GPRESSURE: 45514000 164.458 18.7286 80.6284 -0.328589 81.5947 -92.0511 60.3133 -45.6319 -356.263 PRESSAVG: 45514000 -82.5674 22.3341 38.0737 22.3341 102.216 77.4993 38.0737 77.4993 -12.0884 GPRESSAVG: 45514000 -81.609 19.9658 39.7803 20.5195 101.535 77.3399 36.2889 79.0626 -12.0713 TIMING: 45514000 CPU: 38982.8, 0.00889605/step Wall: 38982.8, 0.00889605/step, 11.0855 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45514000 1915.4758 10425.2840 6892.2323 75.3756 -68011.9990 -597.2885 0.0000 0.0000 21979.2618 -27321.6580 310.6000 -49300.9198 -27151.6538 310.5898 -57.5250 -36.7368 310529.0344 2.5201 2.6184 LDB: ============= START OF LOAD BALANCING ============== 38985.6 LDB: ============== END OF LOAD BALANCING =============== 38985.6 LDB: =============== DONE WITH MIGRATION ================ 38985.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 38986 LDB: Largest compute 280 load 0.035962 is 12.0% of average load 0.300384 LDB: Average compute 0.011320 is 3.8% of average load 0.300384 LDB: TIME 38986 LOAD: AVG 0.300384 MAX 0.322668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 38986 LOAD: AVG 0.300384 MAX 0.322668 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 38986 LOAD: AVG 0.300384 MAX 0.318165 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 38986 LDB: =============== DONE WITH MIGRATION ================ 38986 Info: useSync: 1 useProxySync: 0 PRESSURE: 45514500 20.5794 142.408 158.828 142.408 302.596 -232.836 158.828 -232.836 -32.6692 GPRESSURE: 45514500 126.098 -58.9541 70.3914 -39.9636 334.014 -27.8219 215.585 -343.922 -147.877 PRESSAVG: 45514500 -73.3056 -60.7071 64.8003 -60.7071 27.2122 -9.81046 64.8003 -9.81046 0.773592 GPRESSAVG: 45514500 -73.9409 -59.3573 65.6428 -61.1259 26.0118 -10.647 65.3612 -10.7743 1.14685 TIMING: 45514500 CPU: 38987.2, 0.00894743/step Wall: 38987.2, 0.00894743/step, 11.1483 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45514500 1908.7979 10414.3754 6842.6598 86.9781 -67680.7328 -565.1426 0.0000 0.0000 21919.5320 -27073.5322 309.7560 -48993.0642 -26907.2905 310.9862 96.8354 104.0782 312082.6281 -15.1066 -15.5941 WRITING COORDINATES TO DCD FILE AT STEP 45515000 WRITING COORDINATES TO RESTART FILE AT STEP 45515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45515000 -43.3739 -234.242 35.7595 -234.242 134.446 -55.4426 35.7595 -55.4426 -162.501 GPRESSURE: 45515000 -31.2436 -316.121 288.102 -120.819 254.466 -15.1386 -33.6346 -172.471 -169.533 PRESSAVG: 45515000 -23.7415 -29.7411 22.9892 -29.7411 34.264 19.4583 22.9892 19.4583 14.0055 GPRESSAVG: 45515000 -24.7171 -31.2212 23.8011 -30.859 33.1458 20.1856 26.169 22.0271 13.1094 TIMING: 45515000 CPU: 38991.7, 0.00895802/step Wall: 38991.7, 0.00895802/step, 11.1602 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45515000 1873.3968 10268.3555 6885.3182 77.5381 -67657.6015 -562.4067 0.0000 0.0000 22053.3475 -27062.0521 311.6470 -49115.3996 -26878.4586 311.0509 -23.8096 17.8964 312445.9549 8.1760 7.1794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45515000 PRESSURE: 45515500 -665.335 -89.2182 191.48 -89.2182 -477.952 129.59 191.48 129.59 -219.666 GPRESSURE: 45515500 -689.524 -95.6991 340.372 -136.158 -334.989 128.809 127.09 90.3954 -269.432 PRESSAVG: 45515500 -22.2481 -5.50335 44.3085 -5.50335 60.356 -57.3384 44.3085 -57.3384 14.7958 GPRESSAVG: 45515500 -21.7209 -2.48467 43.9618 -4.8623 59.5976 -56.8595 45.3997 -58.1971 14.9414 TIMING: 45515500 CPU: 38996.2, 0.00892949/step Wall: 38996.2, 0.00892949/step, 11.1234 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45515500 1880.0120 10514.3955 6827.0701 84.6107 -67810.3266 -641.4571 0.0000 0.0000 21959.0968 -27186.5986 310.3151 -49145.6954 -27017.9347 311.1800 -454.3177 -431.3148 311404.5195 17.6346 17.6060 LDB: ============= START OF LOAD BALANCING ============== 38999.9 LDB: ============== END OF LOAD BALANCING =============== 38999.9 LDB: =============== DONE WITH MIGRATION ================ 38999.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39000.3 LDB: Largest compute 280 load 0.040005 is 13.3% of average load 0.300280 LDB: Average compute 0.011349 is 3.8% of average load 0.300280 LDB: TIME 39000.3 LOAD: AVG 0.30028 MAX 0.326218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39000.3 LOAD: AVG 0.30028 MAX 0.326218 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39000.3 LOAD: AVG 0.30028 MAX 0.317976 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39000.3 LDB: =============== DONE WITH MIGRATION ================ 39000.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45516000 482.795 263.645 51.7608 263.645 323.609 -160.903 51.7608 -160.903 462.438 GPRESSURE: 45516000 614.061 284.497 110.174 52.6738 357.649 -128.116 139.317 24.9742 409.962 PRESSAVG: 45516000 -31.8679 -26.6903 16.9789 -26.6903 56.2133 -5.93658 16.9789 -5.93658 9.55126 GPRESSAVG: 45516000 -30.6798 -26.9078 16.9709 -28.4173 55.3461 -6.8161 16.5311 -2.81673 10.5101 TIMING: 45516000 CPU: 39000.7, 0.00894503/step Wall: 39000.7, 0.00894503/step, 11.1415 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45516000 1891.2703 10313.6932 6788.7421 74.6329 -68058.6080 -266.3042 0.0000 0.0000 22120.2575 -27136.3163 312.5925 -49256.5738 -26957.2956 309.9908 422.9472 460.5575 311306.0099 11.2989 11.7255 PRESSURE: 45516500 592.667 -56.4122 536.546 -56.4122 -32.7182 197.636 536.546 197.636 4.84444 GPRESSURE: 45516500 609.496 -26.8052 613.165 -118.555 -24.6897 97.7649 193.486 336.498 1.6898 PRESSAVG: 45516500 38.2265 -22.0894 35.1456 -22.0894 -19.0616 -25.0773 35.1456 -25.0773 1.31394 GPRESSAVG: 45516500 38.585 -18.8942 34.5615 -22.9443 -19.4941 -23.7322 36.0212 -26.9545 2.63156 TIMING: 45516500 CPU: 39005.1, 0.0088978/step Wall: 39005.1, 0.0088978/step, 11.0815 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45516500 1843.4835 10317.9882 6840.9525 76.4708 -67691.6465 -571.9727 0.0000 0.0000 21875.6751 -27309.0492 309.1362 -49184.7243 -27137.9314 310.6977 188.2644 195.4988 311906.0796 6.8263 7.2408 PRESSURE: 45517000 -328.12 -16.6254 150.439 -16.6254 69.1139 -283.433 150.439 -283.433 83.9559 GPRESSURE: 45517000 -289.746 -132.6 41.868 54.122 34.8178 -306.439 240.858 -258.066 9.05151 PRESSAVG: 45517000 -33.7112 50.8147 19.6095 50.8147 63.3309 -6.88384 19.6095 -6.88384 -10.0139 GPRESSAVG: 45517000 -35.5597 48.9055 17.5001 51.8542 63.9616 -6.83091 21.5775 -6.65492 -11.0813 TIMING: 45517000 CPU: 39009.6, 0.00889775/step Wall: 39009.6, 0.00889775/step, 11.0802 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45517000 1859.2998 10321.1159 6857.8978 88.6704 -67682.2588 -702.8904 0.0000 0.0000 21904.8973 -27353.2680 309.5492 -49258.1652 -27179.0362 309.9213 -58.3501 -81.9588 311120.0227 6.5353 5.7736 LDB: ============= START OF LOAD BALANCING ============== 39014.2 LDB: ============== END OF LOAD BALANCING =============== 39014.2 LDB: =============== DONE WITH MIGRATION ================ 39014.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39014.5 LDB: Largest compute 280 load 0.038362 is 12.8% of average load 0.300776 LDB: Average compute 0.011373 is 3.8% of average load 0.300776 LDB: TIME 39014.5 LOAD: AVG 0.300776 MAX 0.322069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39014.5 LOAD: AVG 0.300776 MAX 0.322069 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39014.5 LOAD: AVG 0.300776 MAX 0.318568 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39014.5 LDB: =============== DONE WITH MIGRATION ================ 39014.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45517500 -30.756 -96.1275 -374.988 -96.1275 -9.00299 239.843 -374.988 239.843 335.669 GPRESSURE: 45517500 169.403 -115.496 -403.665 -92.5673 -103.644 177.888 -197.997 214.941 269.948 PRESSAVG: 45517500 -5.91303 -45.4794 -13.7258 -45.4794 28.2545 -38.2036 -13.7258 -38.2036 -18.3502 GPRESSAVG: 45517500 -5.18314 -45.979 -14.6054 -44.7999 27.2619 -38.6607 -12.7259 -38.7395 -17.5803 TIMING: 45517500 CPU: 39014, 0.00894239/step Wall: 39014, 0.00894239/step, 11.1345 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45517500 1905.4034 10364.2838 6818.5223 74.1154 -68073.7257 -398.2085 0.0000 0.0000 22014.2691 -27295.3400 311.0948 -49309.6092 -27117.3453 310.3465 98.6368 111.9020 311569.9386 1.3304 1.4995 PRESSURE: 45518000 575.555 98.2779 244.179 98.2779 502.504 336.948 244.179 336.948 676.746 GPRESSURE: 45518000 583.02 65.0221 332.809 199.827 355.559 298.934 332.447 344.821 825.655 PRESSAVG: 45518000 3.74035 -44.5804 -4.04042 -44.5804 36.7846 58.0124 -4.04042 58.0124 16.5896 GPRESSAVG: 45518000 3.35332 -44.5562 -4.93796 -44.4172 36.4637 56.942 -4.75438 57.3756 16.2918 TIMING: 45518000 CPU: 39018.5, 0.00899366/step Wall: 39018.5, 0.00899366/step, 11.1971 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45518000 1856.7091 10388.0429 6768.0665 90.1195 -67806.6196 -621.9531 0.0000 0.0000 21937.1215 -27388.5133 310.0045 -49325.6348 -27218.6688 310.2505 584.9349 588.0782 309977.6654 19.0382 18.7030 PRESSURE: 45518500 104.155 46.5697 172.246 46.5697 677.845 -160.547 172.246 -160.547 635.75 GPRESSURE: 45518500 143.504 96.8544 87.1953 -71.9762 653.51 -243.907 66.3816 -177.522 535.637 PRESSAVG: 45518500 -62.4741 -12.3701 22.3293 -12.3701 60.8611 2.60806 22.3293 2.60806 11.3663 GPRESSAVG: 45518500 -63.9813 -10.3524 22.3924 -11.8088 59.5933 2.81006 23.3086 1.56559 13.2505 TIMING: 45518500 CPU: 39023, 0.00897554/step Wall: 39023, 0.00897554/step, 11.1733 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45518500 1905.7197 10277.9445 6808.6669 85.8796 -67697.5717 -512.7469 0.0000 0.0000 22037.4402 -27094.6678 311.4222 -49132.1081 -26920.9076 309.8475 472.5835 444.2173 311823.0311 3.2511 2.9542 LDB: ============= START OF LOAD BALANCING ============== 39028.5 LDB: ============== END OF LOAD BALANCING =============== 39028.5 LDB: =============== DONE WITH MIGRATION ================ 39028.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39028.9 LDB: Largest compute 280 load 0.036700 is 12.2% of average load 0.299933 LDB: Average compute 0.011337 is 3.8% of average load 0.299933 LDB: TIME 39028.9 LOAD: AVG 0.299933 MAX 0.321867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39028.9 LOAD: AVG 0.299933 MAX 0.321867 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39028.9 LOAD: AVG 0.299933 MAX 0.317853 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39028.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39028.9 PRESSURE: 45519000 78.3989 -368.253 8.49685 -368.253 343.042 300.654 8.49685 300.654 222.226 GPRESSURE: 45519000 165.822 -194.215 -116.088 -372.229 271.243 216.882 113.43 136.851 266.74 PRESSAVG: 45519000 -118.742 -18.0425 14.7914 -18.0425 90.2172 -7.84119 14.7914 -7.84119 7.21912 GPRESSAVG: 45519000 -116.508 -18.4806 15.8579 -16.7997 88.2946 -9.06275 14.9951 -8.05196 8.43327 TIMING: 45519000 CPU: 39027.5, 0.00898905/step Wall: 39027.5, 0.00898905/step, 11.1889 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45519000 1830.9832 10228.6620 6829.6140 87.9216 -67547.8015 -669.8369 0.0000 0.0000 22012.3590 -27228.0988 311.0678 -49240.4578 -27042.4829 310.4632 214.5556 234.6015 311667.4856 -7.1020 -6.5934 PRESSURE: 45519500 -41.9329 -40.3398 14.3436 -40.3398 306.1 -98.2175 14.3436 -98.2175 -516.912 GPRESSURE: 45519500 -36.3622 -206.185 -99.7892 -158.813 296.557 -53.6564 -15.3228 -330.942 -473.63 PRESSAVG: 45519500 -93.9971 -51.9553 14.5303 -51.9553 55.52 10.5801 14.5303 10.5801 -8.01601 GPRESSAVG: 45519500 -95.8104 -52.6071 14.6315 -52.5187 56.9191 7.88069 12.9808 9.22605 -7.9991 TIMING: 45519500 CPU: 39032, 0.00892508/step Wall: 39032, 0.00892508/step, 11.108 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45519500 1873.8230 10257.6935 6840.0237 84.1945 -67775.3172 -550.4187 0.0000 0.0000 21936.4022 -27333.5989 309.9944 -49270.0011 -27151.3088 310.0866 -84.2484 -71.1448 312550.1971 -15.4977 -15.6301 WRITING COORDINATES TO DCD FILE AT STEP 45520000 WRITING COORDINATES TO RESTART FILE AT STEP 45520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45520000 307.991 -295.858 539.251 -295.858 -355.468 37.7199 539.251 37.7199 13.9599 GPRESSURE: 45520000 232.142 -247.452 368.891 -88.6299 -270.973 59.0026 329.604 58.2427 31.8321 PRESSAVG: 45520000 -35.9956 -59.9282 26.8199 -59.9282 91.2447 -14.3385 26.8199 -14.3385 -7.16483 GPRESSAVG: 45520000 -33.3975 -60.4263 24.6466 -57.9719 91.3132 -15.5347 26.6751 -11.1431 -9.37394 TIMING: 45520000 CPU: 39036.4, 0.00892869/step Wall: 39036.4, 0.00892869/step, 11.1113 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45520000 1789.6433 10279.0311 6867.5798 73.6004 -67763.9499 -615.2559 0.0000 0.0000 21886.6917 -27482.6596 309.2919 -49369.3513 -27316.1896 309.0286 -11.1724 -2.3329 310210.3400 16.0281 16.1806 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45520000 WRITING VELOCITIES TO RESTART FILE AT STEP 45520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45520500 -555.546 264.423 154.706 264.423 -249.742 291.997 154.706 291.997 -194.391 GPRESSURE: 45520500 -588.747 200.407 -3.00045 274.137 -233.035 377.455 187.708 72.8436 -149.285 PRESSAVG: 45520500 12.9357 -6.71554 31.2309 -6.71554 56.1446 -2.4752 31.2309 -2.4752 4.5073 GPRESSAVG: 45520500 12.1519 -5.21296 32.0667 -8.99546 56.6861 0.795455 31.3454 -5.14963 5.76359 TIMING: 45520500 CPU: 39041, 0.00919042/step Wall: 39041, 0.00919042/step, 11.4357 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45520500 1897.3028 10273.7190 6815.4591 86.4927 -67641.0201 -698.6065 0.0000 0.0000 21991.7707 -27274.8824 310.7768 -49266.6531 -27115.0425 309.3361 -333.2264 -323.6890 310635.9407 24.5292 24.8672 LDB: ============= START OF LOAD BALANCING ============== 39043 LDB: ============== END OF LOAD BALANCING =============== 39043 LDB: =============== DONE WITH MIGRATION ================ 39043 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39043.3 LDB: Largest compute 111 load 0.038598 is 12.8% of average load 0.301405 LDB: Average compute 0.011384 is 3.8% of average load 0.301405 LDB: TIME 39043.3 LOAD: AVG 0.301405 MAX 0.326813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39043.3 LOAD: AVG 0.301405 MAX 0.326813 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39043.3 LOAD: AVG 0.301405 MAX 0.318889 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39043.3 LDB: =============== DONE WITH MIGRATION ================ 39043.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45521000 -434.878 139.533 234.515 139.533 -204.989 256.102 234.515 256.102 52.541 GPRESSURE: 45521000 -307.856 239.945 93.691 142.004 -213.72 340.067 240.499 283.89 -38.7304 PRESSAVG: 45521000 -30.8774 1.32077 30.5917 1.32077 20.008 -0.339087 30.5917 -0.339087 -1.21335 GPRESSAVG: 45521000 -31.348 -1.52539 30.8499 0.448208 20.648 -1.25412 30.6691 -2.32518 -2.36407 TIMING: 45521000 CPU: 39045.5, 0.00904202/step Wall: 39045.5, 0.00904202/step, 11.2498 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45521000 1839.0521 10280.3306 6828.7619 89.2690 -67747.1086 -610.1623 0.0000 0.0000 22086.4184 -27233.4389 312.1143 -49319.8574 -27063.7459 310.2101 -195.7753 -186.7686 311802.5265 -4.0276 -4.3547 PRESSURE: 45521500 -983.858 36.8907 348.15 36.8907 196.781 -326.208 348.15 -326.208 240.171 GPRESSURE: 45521500 -791.783 111.233 450.833 22.2405 12.4709 -333.777 56.3136 -206.554 349.266 PRESSAVG: 45521500 25.2584 66.6274 7.14247 66.6274 27.1743 3.59237 7.14247 3.59237 6.57544 GPRESSAVG: 45521500 25.7839 66.2759 7.19128 65.3145 26.5794 1.77439 6.45704 4.23621 5.89823 TIMING: 45521500 CPU: 39050, 0.00895558/step Wall: 39050, 0.00895558/step, 11.141 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45521500 1873.4765 10370.1947 6903.3823 87.4261 -67502.8928 -987.7727 0.0000 0.0000 21969.2179 -27286.9679 310.4581 -49256.1859 -27122.9082 310.5114 -182.3019 -143.3487 309629.4573 19.6694 19.4205 PRESSURE: 45522000 -346.897 27.0206 239.421 27.0206 206.812 321.017 239.421 321.017 -543.897 GPRESSURE: 45522000 -192.863 91.457 445.499 49.054 128.164 358.232 37.9978 212.086 -552.39 PRESSAVG: 45522000 15.5291 38.2444 -19.1417 38.2444 -19.3147 -48.1358 -19.1417 -48.1358 -9.94476 GPRESSAVG: 45522000 15.8371 38.9185 -18.6219 36.4671 -20.3871 -47.674 -18.9254 -48.8446 -7.76816 TIMING: 45522000 CPU: 39054.5, 0.00899836/step Wall: 39054.5, 0.00899835/step, 11.193 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45522000 1881.1188 10340.6585 6850.0954 73.8344 -67778.7212 -602.3393 0.0000 0.0000 21738.9240 -27496.4294 307.2037 -49235.3534 -27331.2780 309.4464 -227.9941 -205.6966 310856.4405 -4.5768 -4.1060 LDB: ============= START OF LOAD BALANCING ============== 39057.4 LDB: ============== END OF LOAD BALANCING =============== 39057.4 LDB: =============== DONE WITH MIGRATION ================ 39057.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39057.7 LDB: Largest compute 280 load 0.040316 is 13.4% of average load 0.301122 LDB: Average compute 0.011409 is 3.8% of average load 0.301122 LDB: TIME 39057.7 LOAD: AVG 0.301122 MAX 0.327116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39057.7 LOAD: AVG 0.301122 MAX 0.327116 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39057.7 LOAD: AVG 0.301122 MAX 0.319162 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39057.7 LDB: =============== DONE WITH MIGRATION ================ 39057.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45522500 -54.6423 115.438 -142.112 115.438 520.476 138.405 -142.112 138.405 -83.2693 GPRESSURE: 45522500 -54.0656 101.452 -181.42 -41.2168 626.234 22.3779 81.9866 250.459 -108.496 PRESSAVG: 45522500 7.86322 28.6294 -11.4095 28.6294 -19.9891 -42.4573 -11.4095 -42.4573 -23.013 GPRESSAVG: 45522500 7.5751 31.1985 -12.1057 30.4635 -20.3195 -42.2902 -10.6641 -38.5679 -21.6619 TIMING: 45522500 CPU: 39059, 0.00900176/step Wall: 39059, 0.00900176/step, 11.1959 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45522500 1856.2906 10253.5332 6814.2530 78.8402 -67574.7910 -685.1174 0.0000 0.0000 21938.4381 -27318.5532 310.0231 -49256.9913 -27148.8379 309.2195 127.5214 154.5576 311042.3944 -11.7129 -11.4688 PRESSURE: 45523000 40.3454 -155.096 186.467 -155.096 630.201 125.549 186.467 125.549 220.839 GPRESSURE: 45523000 122.708 -88.849 60.7175 31.2824 719.548 135.231 300.121 304.929 174.895 PRESSAVG: 45523000 -22.691 19.1786 38.3718 19.1786 -51.5724 -67.0778 38.3718 -67.0778 30.6144 GPRESSAVG: 45523000 -23.3196 20.3884 36.1467 20.7744 -51.4254 -65.1591 36.1914 -69.7711 31.3138 TIMING: 45523000 CPU: 39063.5, 0.00892514/step Wall: 39063.5, 0.00892514/step, 11.0994 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45523000 1891.7205 10358.8066 6805.1451 76.2146 -67474.7574 -752.0359 0.0000 0.0000 21885.0380 -27209.8686 309.2685 -49094.9066 -27043.9945 309.7692 297.1285 339.0504 310394.4822 -14.5497 -14.4770 PRESSURE: 45523500 -385.069 70.5798 -2.02199 70.5798 -236.979 63.8981 -2.02199 63.8981 -224.828 GPRESSURE: 45523500 -236.238 118.502 -43.3802 -83.0721 -187.374 150.166 122.007 94.8931 -318.851 PRESSAVG: 45523500 12.028 26.4396 2.08113 26.4396 33.2087 -73.6314 2.08113 -73.6314 11.8506 GPRESSAVG: 45523500 11.1333 25.6515 3.20773 27.1034 31.5659 -73.1528 4.11309 -73.641 11.3573 TIMING: 45523500 CPU: 39068, 0.00892351/step Wall: 39068, 0.0089235/step, 11.0961 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45523500 1870.5925 10265.3523 6823.6139 73.0800 -67504.9800 -700.4178 0.0000 0.0000 22001.3039 -27171.4553 310.9115 -49172.7591 -26994.0718 311.1127 -282.2922 -247.4876 312152.0113 19.0291 18.0188 LDB: ============= START OF LOAD BALANCING ============== 39071.7 LDB: ============== END OF LOAD BALANCING =============== 39071.7 LDB: =============== DONE WITH MIGRATION ================ 39071.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39072 LDB: Largest compute 280 load 0.039020 is 12.9% of average load 0.301461 LDB: Average compute 0.011399 is 3.8% of average load 0.301461 LDB: TIME 39072 LOAD: AVG 0.301461 MAX 0.331368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39072 LOAD: AVG 0.301461 MAX 0.331368 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39072 LOAD: AVG 0.301461 MAX 0.318796 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39072.1 LDB: =============== DONE WITH MIGRATION ================ 39072.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45524000 283.043 -150.914 212.48 -150.914 -48.7291 -104.805 212.48 -104.805 -435.563 GPRESSURE: 45524000 310.03 -129.515 229.528 -184.812 -199.005 -162.094 70.038 -53.2676 -305.61 PRESSAVG: 45524000 10.8623 -14.5576 7.29337 -14.5576 -11.3828 -48.2881 7.29337 -48.2881 9.74839 GPRESSAVG: 45524000 10.0035 -13.6463 8.0877 -14.4332 -12.2855 -49.4745 5.56637 -46.921 9.56424 TIMING: 45524000 CPU: 39072.4, 0.00897027/step Wall: 39072.4, 0.00897027/step, 11.153 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45524000 1878.1419 10350.7569 6858.4957 73.5388 -67613.2966 -740.0310 0.0000 0.0000 21984.8750 -27207.5194 310.6794 -49192.3944 -27039.6724 310.1888 -67.0831 -64.8617 310239.8160 3.0760 2.4274 PRESSURE: 45524500 52.8445 -517.482 172.067 -517.482 -308.839 -85.6642 172.067 -85.6642 167.524 GPRESSURE: 45524500 161.019 -290.353 72.5278 -394.816 -298.479 -228.382 163.634 -41.5539 85.787 PRESSAVG: 45524500 85.4495 -25.911 -37.8202 -25.911 -39.0998 -11.4835 -37.8202 -11.4835 39.6903 GPRESSAVG: 45524500 84.6527 -23.6684 -39.7113 -27.5791 -38.2758 -13.3445 -37.3164 -11.5523 39.5851 TIMING: 45524500 CPU: 39076.9, 0.00891632/step Wall: 39076.9, 0.00891632/step, 11.0847 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45524500 1851.1818 10428.4077 6831.5259 83.5751 -67762.8604 -649.2865 0.0000 0.0000 22081.2095 -27136.2469 312.0407 -49217.4565 -26965.6994 310.0936 -29.4901 -17.2244 310550.1858 28.6800 28.6540 PRESSURE: 45525000 11.5028 19.6716 262.32 19.6716 -250.961 -133.296 262.32 -133.296 840.322 GPRESSURE: 45525000 5.26008 110.15 250.872 -136.509 -205.16 -191.557 252.71 -158.652 862.754 PRESSAVG: 45525000 14.9373 -1.05177 73.4909 -1.05177 39.6755 -1.64761 73.4909 -1.64761 -26.0023 GPRESSAVG: 45525000 12.6944 -0.978994 74.6971 -0.648305 37.0131 -1.89398 74.5091 0.242474 -24.2909 TIMING: 45525000 CPU: 39081.3, 0.00890868/step Wall: 39081.3, 0.00890868/step, 11.074 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45525000 1836.2933 10283.8092 6807.2227 87.6638 -67907.3140 -593.3139 0.0000 0.0000 21750.2672 -27735.3716 307.3640 -49485.6388 -27564.2526 309.6118 200.2879 220.9513 311082.2416 9.5368 8.4722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45525000 WRITING COORDINATES TO DCD FILE AT STEP 45525000 WRITING COORDINATES TO RESTART FILE AT STEP 45525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45525000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 39086 LDB: ============== END OF LOAD BALANCING =============== 39086 LDB: =============== DONE WITH MIGRATION ================ 39086 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39086.4 LDB: Largest compute 111 load 0.039167 is 13.0% of average load 0.301523 LDB: Average compute 0.011421 is 3.8% of average load 0.301523 LDB: TIME 39086.4 LOAD: AVG 0.301523 MAX 0.321793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39086.4 LOAD: AVG 0.301523 MAX 0.321793 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39086.4 LOAD: AVG 0.301523 MAX 0.319314 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39086.4 LDB: =============== DONE WITH MIGRATION ================ 39086.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45525500 169.875 85.163 -117.454 85.163 25.607 -108.418 -117.454 -108.418 -410.636 GPRESSURE: 45525500 88.9895 263.65 -169.08 289.65 20.7194 -63.9201 -268.448 -342.779 -274.489 PRESSAVG: 45525500 -2.32767 19.4606 48.7417 19.4606 -1.35733 13.4513 48.7417 13.4513 -30.9857 GPRESSAVG: 45525500 -3.67721 21.9078 49.6595 20.8688 -0.897865 11.3447 46.507 14.7087 -31.5002 TIMING: 45525500 CPU: 39085.9, 0.00904665/step Wall: 39085.9, 0.00904665/step, 11.2442 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45525500 1904.7118 10292.7648 6844.8682 87.4868 -67838.6214 -594.3384 0.0000 0.0000 21684.0160 -27619.1123 306.4278 -49303.1283 -27452.2914 308.3731 -71.7179 -54.9266 310473.5382 -11.5569 -12.0251 PRESSURE: 45526000 446.231 -279.402 217.949 -279.402 49.9634 236.275 217.949 236.275 575.716 GPRESSURE: 45526000 516.804 -275.934 98.0182 -233.202 155.539 239.916 269.518 324.887 440.756 PRESSAVG: 45526000 12.344 79.2408 -1.59584 79.2408 -6.81588 -33.0161 -1.59584 -33.0161 10.8114 GPRESSAVG: 45526000 12.9583 77.7411 -0.281176 78.434 -8.14384 -31.7787 -0.103103 -35.1789 8.62779 TIMING: 45526000 CPU: 39090.4, 0.00896266/step Wall: 39090.4, 0.00896266/step, 11.1386 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45526000 1902.4475 10353.6679 6808.5067 78.2150 -67937.8973 -608.9424 0.0000 0.0000 21988.2923 -27415.7102 310.7277 -49404.0025 -27238.3519 308.9668 357.3034 371.0330 309903.0763 5.4465 4.4807 PRESSURE: 45526500 149.847 -326.553 -0.926312 -326.553 -112.972 52.8342 -0.926312 52.8342 26.1947 GPRESSURE: 45526500 209.283 -241.8 -50.0095 -282.152 -138.781 76.7374 -113.382 44.8617 31.8024 PRESSAVG: 45526500 49.0093 0.78933 -4.2572 0.78933 -41.2037 -3.39737 -4.2572 -3.39737 -51.4833 GPRESSAVG: 45526500 47.2704 1.03606 -5.9573 0.172156 -39.8741 -3.40911 -3.29729 -0.774745 -50.7082 TIMING: 45526500 CPU: 39094.8, 0.00887519/step Wall: 39094.8, 0.00887519/step, 11.0287 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45526500 1877.7556 10332.3899 6823.9036 85.7899 -67961.2563 -697.7403 0.0000 0.0000 21898.3979 -27640.7597 309.4573 -49539.1576 -27466.2423 308.6128 21.0233 34.1014 309080.2135 -14.5592 -14.4373 LDB: ============= START OF LOAD BALANCING ============== 39100.3 LDB: ============== END OF LOAD BALANCING =============== 39100.3 LDB: =============== DONE WITH MIGRATION ================ 39100.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39100.6 LDB: Largest compute 280 load 0.040106 is 13.3% of average load 0.301452 LDB: Average compute 0.011414 is 3.8% of average load 0.301452 LDB: TIME 39100.6 LOAD: AVG 0.301452 MAX 0.325762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39100.6 LOAD: AVG 0.301452 MAX 0.325762 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39100.6 LOAD: AVG 0.301452 MAX 0.318956 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39100.6 LDB: =============== DONE WITH MIGRATION ================ 39100.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45527000 -358.927 -348.322 196.215 -348.322 -388.329 -4.14126 196.215 -4.14126 312.646 GPRESSURE: 45527000 -297.55 -368.343 100.006 -264.475 -307.736 254.599 235.972 -77.0985 242.915 PRESSAVG: 45527000 10.2394 2.60048 6.21257 2.60048 -27.9491 1.1186 6.21257 1.1186 6.72757 GPRESSAVG: 45527000 10.0376 2.93303 4.80423 4.15486 -27.5657 2.57575 3.49339 1.85452 4.88779 TIMING: 45527000 CPU: 39099.2, 0.00887854/step Wall: 39099.2, 0.00887855/step, 11.0316 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45527000 1882.4292 10387.6848 6806.8904 74.5025 -67588.5128 -805.4911 0.0000 0.0000 21881.3731 -27361.1240 309.2167 -49242.4971 -27194.1488 308.5607 -144.8700 -120.7901 310015.3141 -3.6607 -4.2135 PRESSURE: 45527500 -113.359 165.348 -189.147 165.348 -88.0658 544.473 -189.147 544.473 582.486 GPRESSURE: 45527500 3.15062 253.94 -272.031 336.412 -134.698 506.077 24.0522 429.582 557.862 PRESSAVG: 45527500 -47.4656 45.2405 6.08847 45.2405 -5.23128 -0.685431 6.08847 -0.685431 -3.83648 GPRESSAVG: 45527500 -49.2691 48.0243 8.53721 45.0451 -6.63052 -0.985905 6.31617 -1.34325 -2.70549 TIMING: 45527500 CPU: 39103.7, 0.00887957/step Wall: 39103.7, 0.00887957/step, 11.0316 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45527500 1912.6539 10251.7076 6849.0446 95.8994 -67727.4255 -600.2397 0.0000 0.0000 21655.2383 -27563.1214 306.0211 -49218.3597 -27394.3918 310.2021 127.0206 142.1049 310397.2859 -18.8444 -19.5350 PRESSURE: 45528000 -223.184 -36.6067 -630.602 -36.6067 -674.271 -150.044 -630.602 -150.044 -357.006 GPRESSURE: 45528000 -176.926 -50.6164 -402.321 90.574 -716.448 -218.803 -431.626 -253.535 -338.793 PRESSAVG: 45528000 30.5678 17.301 -9.68046 17.301 -13.2597 -12.4645 -9.68046 -12.4645 -22.3441 GPRESSAVG: 45528000 30.7183 16.4523 -10.2915 17.9936 -14.0648 -11.7329 -11.092 -10.3586 -22.7508 TIMING: 45528000 CPU: 39108.1, 0.00892068/step Wall: 39108.1, 0.00892068/step, 11.0815 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45528000 1869.3375 10193.5427 6845.6053 85.8206 -67430.8014 -923.1351 0.0000 0.0000 21784.0377 -27575.5926 307.8412 -49359.6303 -27404.0480 308.6589 -418.1538 -410.7224 310799.7153 -1.6787 -2.0324 PRESSURE: 45528500 -320.662 205.04 32.6088 205.04 -200.481 119.454 32.6088 119.454 302.459 GPRESSURE: 45528500 -291.838 20.8564 47.0195 223.28 -78.2747 63.4981 86.2332 -102.977 220.033 PRESSAVG: 45528500 4.88299 -9.66975 26.4289 -9.66975 24.7962 -35.8807 26.4289 -35.8807 -10.3259 GPRESSAVG: 45528500 4.31932 -10.4 24.1094 -8.68984 25.13 -36.0218 26.6982 -34.979 -12.6126 TIMING: 45528500 CPU: 39112.6, 0.00889458/step Wall: 39112.6, 0.00889457/step, 11.0478 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45528500 1874.7750 10295.1324 6849.5616 83.0530 -67803.6904 -661.5003 0.0000 0.0000 21905.6000 -27457.0688 309.5591 -49362.6688 -27290.9190 308.8685 -72.8946 -50.0268 310504.3547 6.4511 5.6122 LDB: ============= START OF LOAD BALANCING ============== 39114.5 LDB: ============== END OF LOAD BALANCING =============== 39114.5 LDB: =============== DONE WITH MIGRATION ================ 39114.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39114.9 LDB: Largest compute 280 load 0.043596 is 14.4% of average load 0.301853 LDB: Average compute 0.011395 is 3.8% of average load 0.301853 LDB: TIME 39114.9 LOAD: AVG 0.301853 MAX 0.324465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39114.9 LOAD: AVG 0.301853 MAX 0.324465 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39114.9 LOAD: AVG 0.301853 MAX 0.319446 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39114.9 LDB: =============== DONE WITH MIGRATION ================ 39114.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45529000 345.051 -200.935 380.598 -200.935 -185.482 -248.426 380.598 -248.426 249.48 GPRESSURE: 45529000 349.856 97.2393 363.951 -125.36 -172.33 -235.094 551.223 -100.931 323.34 PRESSAVG: 45529000 10.3026 -33.7748 0.527339 -33.7748 -15.5537 -58.074 0.527339 -58.074 26.6492 GPRESSAVG: 45529000 10.4872 -30.6212 -2.14659 -33.7825 -14.6722 -58.7951 0.0389208 -57.5641 26.7049 TIMING: 45529000 CPU: 39117.1, 0.00895048/step Wall: 39117.1, 0.00895048/step, 11.116 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45529000 1845.6777 10385.9688 6889.3230 90.4266 -67776.4765 -617.1459 0.0000 0.0000 21953.2944 -27228.9319 310.2331 -49182.2263 -27048.9519 309.3821 136.3496 166.9553 310489.8524 7.1327 7.5067 PRESSURE: 45529500 -598.652 -13.0793 -123.273 -13.0793 -474.587 -266.464 -123.273 -266.464 326.436 GPRESSURE: 45529500 -680.524 -110.747 -106.991 87.8048 -450.076 -523.11 -343.531 -212.481 355.601 PRESSAVG: 45529500 -13.9273 0.647929 -15.7401 0.647929 23.9409 -4.35412 -15.7401 -4.35412 7.5128 GPRESSAVG: 45529500 -13.6198 -1.41552 -13.4292 2.22813 23.3979 -4.20295 -17.4731 -4.13742 7.516 TIMING: 45529500 CPU: 39121.5, 0.00889634/step Wall: 39121.5, 0.00889634/step, 11.0475 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45529500 1841.7915 10259.3919 6844.1238 81.3798 -67869.9444 -700.0792 0.0000 0.0000 21762.5981 -27780.7386 307.5383 -49543.3367 -27613.4861 309.9005 -248.9343 -258.3329 310286.4297 5.8421 5.7647 WRITING COORDINATES TO DCD FILE AT STEP 45530000 WRITING COORDINATES TO RESTART FILE AT STEP 45530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45530000 -215.276 232.742 -120.325 232.742 -588.957 313.296 -120.325 313.296 -277.614 GPRESSURE: 45530000 -111.726 253.6 -168.9 218.027 -704.941 323.183 -215.172 275.001 -214.977 PRESSAVG: 45530000 3.32062 -1.50696 -33.3448 -1.50696 -0.720114 2.07575 -33.3448 2.07575 -16.2051 GPRESSAVG: 45530000 4.03124 -1.37726 -33.4234 -2.44187 -2.79418 2.4936 -33.0293 1.42754 -16.9625 TIMING: 45530000 CPU: 39126, 0.00897497/step Wall: 39126, 0.00897497/step, 11.1439 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45530000 1910.7642 10323.1288 6894.9190 90.8455 -68080.3696 -537.8102 0.0000 0.0000 21882.6232 -27515.8992 309.2344 -49398.5224 -27348.1019 308.8912 -360.6157 -343.8810 309540.8154 -4.5349 -5.2418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45530000 LDB: ============= START OF LOAD BALANCING ============== 39128.8 LDB: ============== END OF LOAD BALANCING =============== 39128.8 LDB: =============== DONE WITH MIGRATION ================ 39128.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39129.2 LDB: Largest compute 280 load 0.037651 is 12.5% of average load 0.302164 LDB: Average compute 0.011406 is 3.8% of average load 0.302164 LDB: TIME 39129.2 LOAD: AVG 0.302164 MAX 0.332603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39129.2 LOAD: AVG 0.302164 MAX 0.332603 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39129.2 LOAD: AVG 0.302164 MAX 0.32 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39129.2 LDB: =============== DONE WITH MIGRATION ================ 39129.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45530500 -96.8858 197.994 -118.374 197.994 -521.185 319.594 -118.374 319.594 313.907 GPRESSURE: 45530500 -123.455 168.18 -34.6597 299.551 -240.871 194.589 -204.39 203.424 161.916 PRESSAVG: 45530500 20.7388 8.40466 -11.9197 8.40466 -31.8359 -0.237678 -11.9197 -0.237678 12.1052 GPRESSAVG: 45530500 19.6475 10.3306 -11.8852 8.77008 -29.2161 -0.516455 -11.5339 -0.0667181 11.7931 TIMING: 45530500 CPU: 39130.5, 0.00902086/step Wall: 39130.5, 0.00902086/step, 11.1996 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45530500 1938.9167 10347.2891 6858.2076 84.0278 -67819.0982 -655.3117 0.0000 0.0000 21740.0337 -27505.9350 307.2194 -49245.9687 -27338.3592 309.3173 -101.3878 -67.4700 310283.7020 0.3360 0.7415 PRESSURE: 45531000 -170.51 -278.593 208.121 -278.593 -66.7126 -25.7145 208.121 -25.7145 197.352 GPRESSURE: 45531000 -29.7751 -303.554 176.215 -276.958 -36.5139 37.7345 172.217 4.00071 97.7332 PRESSAVG: 45531000 -35.6337 9.91522 -62.4181 9.91522 1.87352 -38.7229 -62.4181 -38.7229 -0.733541 GPRESSAVG: 45531000 -33.5714 9.30527 -62.4187 10.5345 -1.2485 -37.0174 -61.6398 -36.9436 -0.580622 TIMING: 45531000 CPU: 39135, 0.00899577/step Wall: 39135, 0.00899577/step, 11.1672 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45531000 1853.4149 10245.0229 6861.4511 73.0124 -67718.4237 -820.9593 0.0000 0.0000 21938.2246 -27568.2570 310.0201 -49506.4817 -27395.3794 309.0265 -13.2901 10.4814 310007.5944 -11.4979 -11.8002 PRESSURE: 45531500 939.96 -129.811 -382.202 -129.811 346.253 189.165 -382.202 189.165 -51.863 GPRESSURE: 45531500 939.307 -247.269 -185.584 44.2586 337.337 76.9593 -349.282 67.4349 74.7797 PRESSAVG: 45531500 15.6687 8.39946 19.0912 8.39946 55.774 24.2266 19.0912 24.2266 -15.4306 GPRESSAVG: 45531500 15.2532 7.89741 17.9327 7.77767 57.0337 23.2185 21.9872 19.9379 -14.5701 TIMING: 45531500 CPU: 39139.4, 0.00886644/step Wall: 39139.4, 0.00886644/step, 11.0055 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45531500 1814.5889 10401.5663 6812.9346 70.4462 -68165.1966 -387.2736 0.0000 0.0000 21910.0686 -27542.8656 309.6222 -49452.9342 -27368.0067 309.0572 411.4503 450.4743 309440.0758 18.6707 19.2390 LDB: ============= START OF LOAD BALANCING ============== 39143.2 LDB: ============== END OF LOAD BALANCING =============== 39143.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39143.2 LDB: ============= START OF LOAD BALANCING ============== 39143.5 LDB: Largest compute 280 load 0.039391 is 13.0% of average load 0.302319 LDB: Average compute 0.011404 is 3.8% of average load 0.302319 LDB: TIME 39143.5 LOAD: AVG 0.302319 MAX 0.328011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39143.5 LOAD: AVG 0.302319 MAX 0.328011 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39143.5 LOAD: AVG 0.302319 MAX 0.320272 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39143.5 LDB: =============== DONE WITH MIGRATION ================ 39143.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45532000 154.682 -62.8563 103.464 -62.8563 -35.9777 135.742 103.464 135.742 410.727 GPRESSURE: 45532000 197.635 -167.811 2.2887 13.5452 -66.712 146.717 135.062 -56.2446 468.347 PRESSAVG: 45532000 7.88282 -40.4412 -49.4126 -40.4412 20.3541 -27.6165 -49.4126 -27.6165 -6.42359 GPRESSAVG: 45532000 8.16458 -39.0829 -49.3996 -41.5508 20.9503 -27.7718 -49.3754 -24.9 -6.92029 TIMING: 45532000 CPU: 39143.9, 0.00891128/step Wall: 39143.9, 0.00891128/step, 11.0599 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45532000 1880.8417 10402.7841 6844.6877 80.2336 -68000.3892 -464.6082 0.0000 0.0000 22039.5981 -27216.8523 311.4527 -49256.4503 -27034.0291 309.2651 176.4770 199.7563 310403.9840 7.2711 7.3982 PRESSURE: 45532500 -474.749 252.262 256.667 252.262 15.8881 -320.119 256.667 -320.119 -19.2767 GPRESSURE: 45532500 -350.393 111.065 231.362 248.091 -196.44 -207.359 238.294 -182.528 138.809 PRESSAVG: 45532500 -35.3033 10.8312 15.9845 10.8312 33.096 29.4261 15.9845 29.4261 -12.594 GPRESSAVG: 45532500 -36.5159 10.4543 15.2493 9.873 31.2001 28.1309 17.6754 29.4206 -12.0866 TIMING: 45532500 CPU: 39148.3, 0.00888347/step Wall: 39148.3, 0.00888347/step, 11.0241 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45532500 1935.0748 10427.7700 6884.7987 70.4422 -67659.2062 -698.7854 0.0000 0.0000 21935.0464 -27104.8595 309.9752 -49039.9059 -26941.3436 310.8740 -159.3793 -136.0080 309608.1078 -4.9337 -5.8008 PRESSURE: 45533000 -470.385 -133.157 -190.391 -133.157 -126.107 -51.0112 -190.391 -51.0112 -594.039 GPRESSURE: 45533000 -408.087 -176.363 -198.669 -129.341 -21.4597 -102.899 35.9459 -116.514 -712.754 PRESSAVG: 45533000 -37.2044 -32.9635 38.3973 -32.9635 11.7063 -44.3509 38.3973 -44.3509 44.8745 GPRESSAVG: 45533000 -38.6609 -32.4985 39.1219 -35.7126 13.2299 -44.6977 39.6028 -45.4194 44.9541 TIMING: 45533000 CPU: 39152.8, 0.00896313/step Wall: 39152.8, 0.00896313/step, 11.1218 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45533000 1864.3567 10316.9726 6855.1305 75.7258 -67689.9224 -719.6624 0.0000 0.0000 22119.8478 -27177.5514 312.5867 -49297.3992 -27009.2282 311.1851 -396.8438 -380.7669 310660.2056 6.4588 6.5077 LDB: ============= START OF LOAD BALANCING ============== 39157.4 LDB: ============== END OF LOAD BALANCING =============== 39157.4 LDB: =============== DONE WITH MIGRATION ================ 39157.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39157.8 LDB: Largest compute 120 load 0.037753 is 12.5% of average load 0.301400 LDB: Average compute 0.011426 is 3.8% of average load 0.301400 LDB: TIME 39157.8 LOAD: AVG 0.3014 MAX 0.328579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39157.8 LOAD: AVG 0.3014 MAX 0.328579 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39157.8 LOAD: AVG 0.3014 MAX 0.319031 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39157.8 LDB: =============== DONE WITH MIGRATION ================ 39157.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45533500 -13.245 -130.485 186.144 -130.485 -37.4898 91.766 186.144 91.766 -196.446 GPRESSURE: 45533500 78.1633 -143.356 14.9838 -179.063 57.2789 15.3949 103.909 105.392 -315.22 PRESSAVG: 45533500 -13.882 -56.5859 1.4437 -56.5859 77.1554 -19.7989 1.4437 -19.7989 7.40692 GPRESSAVG: 45533500 -11.3683 -54.2717 1.84604 -52.4943 79.7072 -19.1723 1.33749 -21.2035 6.10075 TIMING: 45533500 CPU: 39157.3, 0.00894132/step Wall: 39157.3, 0.00894132/step, 11.0934 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45533500 1898.9929 10442.8029 6884.4089 88.1220 -67663.4578 -766.9875 0.0000 0.0000 22036.6101 -27079.5085 311.4105 -49116.1187 -26902.4048 311.5903 -82.3938 -59.9258 311860.8582 23.5601 24.8132 PRESSURE: 45534000 316.639 61.7586 -79.8889 61.7586 508.959 507.74 -79.8889 507.74 312.139 GPRESSURE: 45534000 431.246 55.1252 61.3848 -246.852 461.414 430.109 -53.4932 458.573 264.495 PRESSAVG: 45534000 -38.2982 -4.18541 -41.2318 -4.18541 41.8698 30.8012 -41.2318 30.8012 5.33671 GPRESSAVG: 45534000 -37.092 -3.28659 -43.0619 -4.05015 41.8177 30.6884 -40.2447 32.2217 4.6249 TIMING: 45534000 CPU: 39161.8, 0.00894441/step Wall: 39161.8, 0.00894441/step, 11.096 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45534000 1905.8510 10290.4919 6891.8553 77.1070 -67999.5838 -410.0010 0.0000 0.0000 22137.5643 -27106.7153 312.8371 -49244.2796 -26930.8771 311.4724 379.2455 385.7183 311831.6068 2.9694 3.1169 PRESSURE: 45534500 919.176 -212.314 60.5124 -212.314 -388.699 -376.593 60.5124 -376.593 -58.666 GPRESSURE: 45534500 752.008 -58.984 157.275 15.0866 -327.396 -304.626 -85.2462 -492.865 79.176 PRESSAVG: 45534500 -5.29417 8.41141 -35.6444 8.41141 -26.9487 -13.5187 -35.6444 -13.5187 -17.6397 GPRESSAVG: 45534500 -4.56537 9.41256 -35.653 8.81158 -25.8889 -15.6881 -36.6564 -15.4864 -18.1972 TIMING: 45534500 CPU: 39166.2, 0.00895881/step Wall: 39166.2, 0.00895881/step, 11.1127 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45534500 1874.5407 10389.8008 6883.6365 82.0422 -67836.6903 -500.5551 0.0000 0.0000 21868.5311 -27238.6940 309.0353 -49107.2251 -27074.9160 310.9659 157.2706 167.9293 312389.7923 -16.6275 -16.2172 LDB: ============= START OF LOAD BALANCING ============== 39171.8 LDB: ============== END OF LOAD BALANCING =============== 39171.8 LDB: =============== DONE WITH MIGRATION ================ 39171.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39172.1 LDB: Largest compute 85 load 0.036170 is 12.0% of average load 0.300317 LDB: Average compute 0.011343 is 3.8% of average load 0.300317 LDB: TIME 39172.1 LOAD: AVG 0.300317 MAX 0.325089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39172.1 LOAD: AVG 0.300317 MAX 0.325089 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39172.1 LOAD: AVG 0.300317 MAX 0.317783 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39172.1 LDB: =============== DONE WITH MIGRATION ================ 39172.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45535000 WRITING COORDINATES TO RESTART FILE AT STEP 45535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45535000 209.267 -109.575 217.587 -109.575 13.7456 -134.935 217.587 -134.935 158.445 GPRESSURE: 45535000 94.9045 140.656 161.489 -163.113 66.2413 -204.677 131.838 -179.79 292.054 PRESSAVG: 45535000 54.5526 49.1311 7.65054 49.1311 -28.3869 2.69357 7.65054 2.69357 -13.9088 GPRESSAVG: 45535000 54.7197 49.3312 7.56629 49.1168 -29.7034 2.90778 7.80425 3.92135 -14.8829 TIMING: 45535000 CPU: 39170.7, 0.00903501/step Wall: 39170.7, 0.00903501/step, 11.2059 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45535000 1854.7344 10437.8712 6922.5774 93.9702 -67601.0759 -643.4811 0.0000 0.0000 22187.4339 -26747.9699 313.5418 -48935.4038 -26576.9438 312.1941 127.1527 151.0664 310916.2977 4.0856 3.3778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45535000 PRESSURE: 45535500 273.479 99.6333 -368.087 99.6333 -237.409 -269.742 -368.087 -269.742 -451.779 GPRESSURE: 45535500 202.182 218.123 -393.842 242.409 -281.127 -172.005 -188.553 -435.308 -335.772 PRESSAVG: 45535500 47.0653 36.7986 -31.0563 36.7986 -41.0976 -47.8152 -31.0563 -47.8152 11.748 GPRESSAVG: 45535500 46.8572 35.9739 -30.5328 36.1363 -42.5594 -48.8143 -30.9523 -49.2096 11.5086 TIMING: 45535500 CPU: 39175.2, 0.00891728/step Wall: 39175.2, 0.00891729/step, 11.0587 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45535500 1857.2000 10407.3682 6862.2275 83.7501 -67722.9058 -662.5358 0.0000 0.0000 22132.1906 -27042.7051 312.7612 -49174.8957 -26862.5546 312.6718 -138.5695 -138.2391 312005.4132 5.9052 5.2688 PRESSURE: 45536000 175.568 222.196 158.353 222.196 152.598 48.675 158.353 48.675 -723.009 GPRESSURE: 45536000 153.387 79.6221 76.5253 29.2537 226.585 343.98 327.585 92.5654 -757.242 PRESSAVG: 45536000 -10.2464 66.1951 24.6692 66.1951 -26.5185 -14.1945 24.6692 -14.1945 -12.611 GPRESSAVG: 45536000 -10.9681 66.6163 22.8243 65.4018 -26.3094 -13.8843 23.1597 -13.2796 -11.1293 TIMING: 45536000 CPU: 39179.7, 0.00891803/step Wall: 39179.7, 0.00891803/step, 11.0584 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45536000 1853.6948 10429.7454 6913.5667 67.5630 -67680.5312 -653.4466 0.0000 0.0000 21958.8569 -27110.5510 310.3117 -49069.4080 -26933.6701 311.5204 -131.6143 -125.7571 311882.1418 -16.4586 -16.1356 PRESSURE: 45536500 -194.755 -250.526 261.49 -250.526 -525.696 -488.154 261.49 -488.154 232.238 GPRESSURE: 45536500 -82.132 -217.759 146.039 -274.493 -461.614 -510.077 353.43 -592.861 134.467 PRESSAVG: 45536500 -60.3367 67.0549 0.990155 67.0549 6.61739 -7.5867 0.990155 -7.5867 19.0124 GPRESSAVG: 45536500 -59.0055 66.4774 1.23407 64.8719 6.7073 -5.60559 -1.18042 -8.89791 18.2344 TIMING: 45536500 CPU: 39184.1, 0.00889731/step Wall: 39184.1, 0.00889731/step, 11.0314 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45536500 1839.2058 10399.1683 6889.2358 86.1472 -67437.1895 -800.8769 0.0000 0.0000 21999.2131 -27025.0963 310.8820 -49024.3093 -26852.9900 311.2678 -162.7375 -136.4264 311818.6734 -11.5690 -11.3546 LDB: ============= START OF LOAD BALANCING ============== 39186.1 LDB: ============== END OF LOAD BALANCING =============== 39186.1 LDB: =============== DONE WITH MIGRATION ================ 39186.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39186.4 LDB: Largest compute 280 load 0.037534 is 12.4% of average load 0.302051 LDB: Average compute 0.011382 is 3.8% of average load 0.302051 LDB: TIME 39186.4 LOAD: AVG 0.302051 MAX 0.338111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39186.4 LOAD: AVG 0.302051 MAX 0.338111 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39186.4 LOAD: AVG 0.302051 MAX 0.320143 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39186.4 LDB: =============== DONE WITH MIGRATION ================ 39186.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45537000 -881.119 -276.39 -102.534 -276.39 -784.692 180.516 -102.534 180.516 -78.2194 GPRESSURE: 45537000 -700.3 -239.171 -231.597 -134.833 -888.903 149.106 -195.606 65.2456 -107.577 PRESSAVG: 45537000 26.4744 -9.58068 13.9312 -9.58068 -34.9186 -9.9427 13.9312 -9.9427 0.999594 GPRESSAVG: 45537000 28.4859 -8.46077 14.7554 -8.1065 -33.3945 -11.8499 14.755 -11.2431 1.49652 TIMING: 45537000 CPU: 39188.6, 0.00897715/step Wall: 39188.6, 0.00897715/step, 11.1292 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45537000 1851.0342 10328.2211 6871.6754 85.0890 -67841.0385 -611.3940 0.0000 0.0000 21974.4193 -27341.9935 310.5316 -49316.4129 -27179.3653 310.1079 -581.3435 -565.5931 311433.0565 -2.4815 -1.1374 PRESSURE: 45537500 -441.754 -99.7348 212.738 -99.7348 -114.916 -181.595 212.738 -181.595 -519.139 GPRESSURE: 45537500 -402.89 -213.887 7.4693 -190.648 -202.935 -119.54 242.034 -175.778 -423.611 PRESSAVG: 45537500 -15.3926 -22.326 -58.0978 -22.326 8.9259 92.323 -58.0978 92.323 1.42793 GPRESSAVG: 45537500 -15.476 -20.4213 -57.2892 -22.9687 9.04818 94.883 -58.7452 91.3516 -0.908649 TIMING: 45537500 CPU: 39193, 0.00886789/step Wall: 39193, 0.00886789/step, 10.9925 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45537500 1887.0194 10336.8492 6834.3789 73.2149 -67852.4399 -669.2230 0.0000 0.0000 22170.5005 -27219.7000 313.3025 -49390.2005 -27051.7689 310.2578 -358.6029 -343.1453 310396.5088 -1.6796 -2.4455 PRESSURE: 45538000 621.892 -12.4428 -101.436 -12.4428 701.329 302.789 -101.436 302.789 -157.245 GPRESSURE: 45538000 550.258 13.8079 -198.21 -102.125 710.895 360.802 -194.227 330.374 -8.39473 PRESSAVG: 45538000 0.825807 -26.0347 -65.7039 -26.0347 42.947 -6.10744 -65.7039 -6.10744 29.4497 GPRESSAVG: 45538000 0.587718 -27.7809 -67.9776 -23.7947 42.547 -5.64019 -67.0585 -7.11043 32.276 TIMING: 45538000 CPU: 39197.5, 0.00897165/step Wall: 39197.5, 0.00897165/step, 11.1199 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45538000 1835.6298 10274.1744 6855.2377 83.1761 -68010.4176 -442.2829 0.0000 0.0000 21951.0003 -27453.4821 310.2007 -49404.4824 -27292.9409 310.7012 388.6583 417.5861 311914.0498 24.4075 25.1369 LDB: ============= START OF LOAD BALANCING ============== 39200.4 LDB: ============== END OF LOAD BALANCING =============== 39200.4 LDB: =============== DONE WITH MIGRATION ================ 39200.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39200.7 LDB: Largest compute 280 load 0.039904 is 13.2% of average load 0.301287 LDB: Average compute 0.011386 is 3.8% of average load 0.301287 LDB: TIME 39200.7 LOAD: AVG 0.301287 MAX 0.324154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39200.7 LOAD: AVG 0.301287 MAX 0.324154 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39200.7 LOAD: AVG 0.301287 MAX 0.318991 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39200.7 LDB: =============== DONE WITH MIGRATION ================ 39200.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45538500 23.3551 77.5219 -100.361 77.5219 -564.306 49.9309 -100.361 49.9309 530.475 GPRESSURE: 45538500 104.381 -193.646 -129.751 33.3231 -420.637 191.946 6.44229 -55.9183 402.44 PRESSAVG: 45538500 -7.86733 -17.7243 -15.1335 -17.7243 15.3984 25.7087 -15.1335 25.7087 39.1398 GPRESSAVG: 45538500 -6.30798 -18.0341 -12.8587 -21.1966 16.4058 26.396 -15.8801 26.8396 38.8755 TIMING: 45538500 CPU: 39202, 0.00892446/step Wall: 39202, 0.00892446/step, 11.0601 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45538500 1923.4978 10399.8451 6866.3903 81.6820 -67465.5238 -946.9182 0.0000 0.0000 21723.5049 -27417.5219 306.9858 -49141.0269 -27245.6840 309.4702 -3.4921 28.7281 310441.4242 15.5570 16.3245 PRESSURE: 45539000 559.817 -338.757 -80.9525 -338.757 248.691 183.868 -80.9525 183.868 512.052 GPRESSURE: 45539000 694.981 -128.988 -126.554 -159.571 227.112 160.254 -282.092 35.5491 437.33 PRESSAVG: 45539000 56.9687 8.28547 -11.2077 8.28547 -60.0472 -39.1447 -11.2077 -39.1447 -3.00288 GPRESSAVG: 45539000 57.7586 7.5343 -13.0411 8.00936 -60.5813 -40.7025 -13.7938 -38.2273 -3.59119 TIMING: 45539000 CPU: 39206.5, 0.00896303/step Wall: 39206.5, 0.00896303/step, 11.1067 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45539000 1856.9415 10330.6095 6892.9043 80.7953 -67723.6750 -658.8224 0.0000 0.0000 21890.7498 -27330.4970 309.3492 -49221.2468 -27157.2110 308.7632 440.1865 453.1410 308986.5023 -2.0271 -2.1380 PRESSURE: 45539500 -922.756 -386.45 544.112 -386.45 -777.06 -51.7549 544.112 -51.7549 -642.749 GPRESSURE: 45539500 -939.213 -287.473 384.642 -147.881 -657.546 -210.983 466.404 -163.36 -690.251 PRESSAVG: 45539500 60.5739 -55.5797 -28.4351 -55.5797 -5.91478 54.6628 -28.4351 54.6628 -13.8662 GPRESSAVG: 45539500 61.1092 -55.465 -28.4788 -55.3738 -6.02443 54.7407 -26.9163 53.7514 -13.5928 TIMING: 45539500 CPU: 39211, 0.00903282/step Wall: 39211, 0.00903282/step, 11.1919 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45539500 1832.6414 10286.0487 6873.5763 93.5398 -67581.8501 -750.0390 0.0000 0.0000 21929.9086 -27316.1744 309.9026 -49246.0830 -27144.2229 310.1616 -780.8552 -762.3368 311202.9409 13.5976 13.8307 LDB: ============= START OF LOAD BALANCING ============== 39214.7 LDB: ============== END OF LOAD BALANCING =============== 39214.7 LDB: =============== DONE WITH MIGRATION ================ 39214.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39215.1 LDB: Largest compute 280 load 0.038928 is 12.9% of average load 0.300956 LDB: Average compute 0.011347 is 3.8% of average load 0.300956 LDB: TIME 39215.1 LOAD: AVG 0.300956 MAX 0.322961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39215.1 LOAD: AVG 0.300956 MAX 0.322961 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39215.1 LOAD: AVG 0.300956 MAX 0.318605 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39215.1 LDB: =============== DONE WITH MIGRATION ================ 39215.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45540000 WRITING COORDINATES TO RESTART FILE AT STEP 45540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45540000 130.162 -152.292 -302.161 -152.292 -581.39 589.165 -302.161 589.165 -745.882 GPRESSURE: 45540000 17.7556 -163.156 -340.71 43.5029 -529.602 534.285 -435.946 456.83 -605.59 PRESSAVG: 45540000 7.84639 0.558391 -26.4704 0.558391 -21.8427 10.4895 -26.4704 10.4895 4.67684 GPRESSAVG: 45540000 7.25675 0.0110754 -26.5134 1.74311 -19.9877 12.2683 -24.065 9.80698 4.26916 TIMING: 45540000 CPU: 39215.5, 0.00905288/step Wall: 39215.5, 0.00905288/step, 11.2155 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45540000 1921.9461 10370.7113 6827.9245 85.7276 -67425.5853 -679.9190 0.0000 0.0000 21933.1432 -26966.0515 309.9483 -48899.1947 -26790.5481 310.8546 -399.0365 -372.4788 311041.2247 -3.1065 -2.8206 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45540000 PRESSURE: 45540500 25.8868 408.706 595.979 408.706 -319.54 -2.94058 595.979 -2.94058 192.769 GPRESSURE: 45540500 94.454 459.876 441.322 247.383 -296.426 12.06 459.064 -66.3362 217.973 PRESSAVG: 45540500 30.6966 33.0687 -22.1321 33.0687 -25.0872 43.3548 -22.1321 43.3548 11.7934 GPRESSAVG: 45540500 32.326 33.2085 -22.594 31.7674 -23.8412 44.0205 -21.9887 42.3643 12.2325 TIMING: 45540500 CPU: 39220, 0.00902659/step Wall: 39220, 0.00902659/step, 11.1817 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45540500 1835.6174 10303.8529 6814.9965 83.5061 -67697.9787 -660.5518 0.0000 0.0000 22106.4536 -27214.1039 312.3975 -49320.5575 -27044.6312 310.9393 -33.6281 5.3335 311114.5901 5.8010 6.9058 PRESSURE: 45541000 -107.089 127.356 76.8185 127.356 -249.478 -75.1062 76.8185 -75.1062 -282.368 GPRESSURE: 45541000 -87.4275 233.859 60.67 66.013 -177.717 -156.275 276.67 -58.7532 -298.448 PRESSAVG: 45541000 16.2683 17.8698 -32.5055 17.8698 -67.0028 -5.1545 -32.5055 -5.1545 -7.30332 GPRESSAVG: 45541000 13.1731 16.6407 -32.1015 18.155 -64.727 -3.74868 -32.1383 -3.10284 -6.22172 TIMING: 45541000 CPU: 39224.5, 0.00904488/step Wall: 39224.5, 0.00904488/step, 11.2031 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45541000 1887.7884 10293.6025 6824.8283 74.6743 -67462.2136 -617.5421 0.0000 0.0000 22007.4391 -26991.4232 310.9982 -48998.8623 -26818.9801 311.2675 -212.9780 -187.8642 310859.4336 -19.3459 -19.2586 LDB: ============= START OF LOAD BALANCING ============== 39229.2 LDB: ============== END OF LOAD BALANCING =============== 39229.2 LDB: =============== DONE WITH MIGRATION ================ 39229.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39229.6 LDB: Largest compute 280 load 0.039457 is 13.1% of average load 0.301107 LDB: Average compute 0.011402 is 3.8% of average load 0.301107 LDB: TIME 39229.6 LOAD: AVG 0.301107 MAX 0.328855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39229.6 LOAD: AVG 0.301107 MAX 0.328855 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39229.6 LOAD: AVG 0.301107 MAX 0.318786 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39229.6 LDB: =============== DONE WITH MIGRATION ================ 39229.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45541500 87.2442 245.171 -14.3946 245.171 -124.72 -217.246 -14.3946 -217.246 -257.146 GPRESSURE: 45541500 92.8456 123.961 -168.786 231.203 -198.493 -260.812 365.859 90.4579 -125.83 PRESSAVG: 45541500 17.5049 32.2357 -6.05418 32.2357 -14.7311 5.77418 -6.05418 5.77418 9.42684 GPRESSAVG: 45541500 17.1326 30.565 -5.72611 33.4451 -14.9848 6.54812 -6.22377 6.41769 8.76422 TIMING: 45541500 CPU: 39229.1, 0.00906736/step Wall: 39229.1, 0.00906736/step, 11.2297 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45541500 1888.7478 10347.2765 6910.6227 84.0634 -67884.4677 -503.3316 0.0000 0.0000 22071.2720 -27085.8168 311.9003 -49157.0888 -26911.7352 311.3972 -98.2072 -77.1593 311298.7479 4.0669 3.6373 PRESSURE: 45542000 279.814 -79.3572 -326.643 -79.3572 60.9239 10.2259 -326.643 10.2259 -466.942 GPRESSURE: 45542000 312.886 -139.414 -240.498 -1.50207 -79.6387 18.5126 -430.19 -21.2289 -392.093 PRESSAVG: 45542000 39.88 0.39372 -31.8009 0.39372 -98.1763 0.113304 -31.8009 0.113304 -2.669 GPRESSAVG: 45542000 41.0016 0.965741 -35.2042 1.90732 -97.6752 2.78109 -31.3829 -2.61116 -3.92607 TIMING: 45542000 CPU: 39233.5, 0.00891363/step Wall: 39233.5, 0.00891364/step, 11.0381 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45542000 1896.0496 10355.3625 6861.5154 85.1927 -67605.1966 -696.6706 0.0000 0.0000 21857.8451 -27245.9020 308.8842 -49103.7470 -27072.9521 311.4612 -42.0681 -52.9486 311252.8445 -20.3218 -20.1999 PRESSURE: 45542500 -157.244 107.223 179.972 107.223 181.433 -178.285 179.972 -178.285 5.84637 GPRESSURE: 45542500 29.3791 -152.338 -87.9966 155.407 97.9831 -76.431 73.9278 -16.3822 -59.2081 PRESSAVG: 45542500 16.632 35.0452 38.0674 35.0452 -53.5788 3.36614 38.0674 3.36614 10.589 GPRESSAVG: 45542500 18.0228 36.1426 38.8273 33.5804 -53.6449 3.40209 37.7681 6.49999 11.3421 TIMING: 45542500 CPU: 39238, 0.00886812/step Wall: 39238, 0.00886812/step, 10.9805 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45542500 1814.1325 10351.3291 6835.6307 76.1992 -67592.5506 -717.7713 0.0000 0.0000 22068.6486 -27164.3819 311.8632 -49233.0304 -26990.7213 310.1888 10.0118 22.7181 311785.9659 -8.7859 -8.0933 LDB: ============= START OF LOAD BALANCING ============== 39243.5 LDB: ============== END OF LOAD BALANCING =============== 39243.5 LDB: =============== DONE WITH MIGRATION ================ 39243.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39243.8 LDB: Largest compute 280 load 0.041457 is 13.8% of average load 0.300465 LDB: Average compute 0.011371 is 3.8% of average load 0.300465 LDB: TIME 39243.8 LOAD: AVG 0.300465 MAX 0.325499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39243.8 LOAD: AVG 0.300465 MAX 0.325499 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39243.8 LOAD: AVG 0.300465 MAX 0.318272 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39243.8 LDB: =============== DONE WITH MIGRATION ================ 39243.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45543000 -235.432 126.985 -163.724 126.985 -811.289 64.6915 -163.724 64.6915 -48.8874 GPRESSURE: 45543000 -236.58 56.5892 -194.738 93.7898 -736.412 -119.44 -27.9449 120.216 28.958 PRESSAVG: 45543000 49.9963 -16.1779 85.7347 -16.1779 8.09977 7.52513 85.7347 7.52513 23.4673 GPRESSAVG: 45543000 51.9404 -16.1416 87.082 -15.489 6.30907 7.25689 85.7592 5.8117 24.3877 TIMING: 45543000 CPU: 39242.4, 0.00889922/step Wall: 39242.4, 0.00889922/step, 11.0177 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45543000 1858.1211 10367.4952 6888.2840 77.1307 -67602.8928 -725.6838 0.0000 0.0000 21959.6833 -27177.8623 310.3234 -49137.5455 -27005.4191 311.5702 -365.2028 -314.6780 311650.5470 27.1878 27.5457 PRESSURE: 45543500 -1055.6 315.711 -4.63913 315.711 -793.848 69.0092 -4.63913 69.0092 -456.115 GPRESSURE: 45543500 -949.755 -50.3254 -32.4588 110.153 -815.859 -16.8697 10.8589 166.69 -562.569 PRESSAVG: 45543500 32.229 -8.98614 3.11094 -8.98614 -55.0336 40.0493 3.11094 40.0493 2.73213 GPRESSAVG: 45543500 32.1185 -12.9513 4.04812 -11.5018 -56.489 39.078 2.71383 41.2262 2.08487 TIMING: 45543500 CPU: 39246.9, 0.00887999/step Wall: 39246.9, 0.00887999/step, 10.9927 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45543500 1867.9135 10492.9403 6802.8027 76.1109 -67410.8013 -912.1385 0.0000 0.0000 21737.0274 -27346.1450 307.1769 -49083.1724 -27179.4380 309.9163 -768.5225 -776.0612 311067.8422 -6.6908 -7.4286 PRESSURE: 45544000 198.77 204.519 403.991 204.519 65.4071 -245.232 403.991 -245.232 154.948 GPRESSURE: 45544000 194.115 2.91044 267.719 66.1255 11.4816 -319.443 242.159 -132.928 236.482 PRESSAVG: 45544000 11.131 -56.3124 -48.885 -56.3124 -49.7199 -13.6917 -48.885 -13.6917 19.7715 GPRESSAVG: 45544000 9.54639 -56.512 -47.9002 -52.5359 -49.6679 -13.1117 -48.7582 -14.1284 19.5783 TIMING: 45544000 CPU: 39251.3, 0.00890092/step Wall: 39251.3, 0.00890092/step, 11.0174 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45544000 1880.7040 10445.7855 6865.0209 82.2983 -67624.8852 -696.0532 0.0000 0.0000 21865.1644 -27181.9654 308.9877 -49047.1297 -27006.9539 310.2896 139.7085 147.3595 311343.0676 -6.2725 -6.8477 PRESSURE: 45544500 -1140.25 295.829 -8.71004 295.829 -863.063 -399.581 -8.71004 -399.581 -494.109 GPRESSURE: 45544500 -1061.51 163.479 118.296 232.193 -937.372 -315.588 -147.629 -78.3811 -478.842 PRESSAVG: 45544500 -25.5491 38.4384 -7.1133 38.4384 -37.1715 6.50728 -7.1133 6.50728 10.2176 GPRESSAVG: 45544500 -26.6314 38.2858 -6.03985 38.0718 -38.6867 5.16858 -6.72348 8.70749 9.8185 TIMING: 45544500 CPU: 39255.8, 0.00889892/step Wall: 39255.8, 0.00889891/step, 11.0136 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45544500 1914.0989 10327.8387 6925.6295 78.6286 -67818.6381 -757.9313 0.0000 0.0000 21963.6170 -27366.7568 310.3790 -49330.3738 -27197.4976 309.5979 -832.4735 -825.9094 311632.2946 -17.5010 -18.4999 LDB: ============= START OF LOAD BALANCING ============== 39257.7 LDB: ============== END OF LOAD BALANCING =============== 39257.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39257.7 LDB: ============= START OF LOAD BALANCING ============== 39258.1 LDB: Largest compute 2450 load 0.037759 is 12.6% of average load 0.300675 LDB: Average compute 0.011355 is 3.8% of average load 0.300675 LDB: TIME 39258.1 LOAD: AVG 0.300675 MAX 0.326506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39258.1 LOAD: AVG 0.300675 MAX 0.326506 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39258.1 LOAD: AVG 0.300675 MAX 0.318214 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39258.1 LDB: =============== DONE WITH MIGRATION ================ 39258.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45545000 WRITING COORDINATES TO RESTART FILE AT STEP 45545000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45545000 -131.699 -295.306 304.5 -295.306 -209.59 -226.554 304.5 -226.554 879.408 GPRESSURE: 45545000 -55.6483 -232.603 266.089 -140.215 -165.355 -107.458 124.634 -315.707 814.797 PRESSAVG: 45545000 -40.2811 20.6055 23.2758 20.6055 -45.781 23.4842 23.2758 23.4842 10.8664 GPRESSAVG: 45545000 -39.7411 20.9687 24.9329 19.96 -47.074 23.4782 24.1503 22.5771 9.42905 TIMING: 45545000 CPU: 39260.2, 0.00891936/step Wall: 39260.2, 0.00891936/step, 11.0377 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45545000 1838.6117 10203.4395 6875.7056 80.0355 -67960.6395 -467.7945 0.0000 0.0000 22128.2814 -27302.3604 312.7059 -49430.6418 -27120.9874 309.2051 179.3729 197.9311 311530.4466 -25.0652 -25.7953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45545000 WRITING VELOCITIES TO RESTART FILE AT STEP 45545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45545500 278.312 -131.545 502.728 -131.545 -66.7579 -11.3638 502.728 -11.3638 585.932 GPRESSURE: 45545500 192.801 -176.328 428.416 57.1604 104.783 226.431 496.526 -114.357 554.355 PRESSAVG: 45545500 -20.8592 9.33053 47.3718 9.33053 -9.48893 -0.377717 47.3718 -0.377717 23.6194 GPRESSAVG: 45545500 -22.105 9.82157 49.5424 10.8125 -9.77557 -0.101811 46.9302 1.06876 23.577 TIMING: 45545500 CPU: 39264.7, 0.00889152/step Wall: 39264.7, 0.00889152/step, 11.002 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45545500 1879.4975 10326.4399 6866.0041 85.3824 -67947.4781 -524.4984 0.0000 0.0000 22113.3214 -27201.3312 312.4945 -49314.6526 -27014.1669 310.6361 265.8288 283.9796 310267.5464 -2.2429 -2.7679 PRESSURE: 45546000 579.885 -104.888 -18.9144 -104.888 353.656 -488.974 -18.9144 -488.974 940.091 GPRESSURE: 45546000 608.106 -10.7885 131.606 -107.544 324.107 -437.674 165.562 -458.499 925.571 PRESSAVG: 45546000 -13.1224 47.1595 85.0472 47.1595 -29.19 4.24425 85.0472 4.24425 -15.7059 GPRESSAVG: 45546000 -12.5977 47.6347 85.5327 46.5678 -28.8636 5.24835 85.3193 2.91044 -16.4974 TIMING: 45546000 CPU: 39269.2, 0.00898387/step Wall: 39269.2, 0.00898387/step, 11.115 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45546000 1823.9999 10290.2768 6865.2660 78.5081 -67580.7435 -649.0252 0.0000 0.0000 21739.8565 -27431.8614 307.2169 -49171.7179 -27264.3727 310.1188 624.5440 619.2614 309882.9108 -19.3394 -19.3196 LDB: ============= START OF LOAD BALANCING ============== 39272 LDB: ============== END OF LOAD BALANCING =============== 39272 LDB: =============== DONE WITH MIGRATION ================ 39272 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39272.4 LDB: Largest compute 280 load 0.040087 is 13.3% of average load 0.301762 LDB: Average compute 0.011396 is 3.8% of average load 0.301762 LDB: TIME 39272.4 LOAD: AVG 0.301762 MAX 0.327653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39272.4 LOAD: AVG 0.301762 MAX 0.327653 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39272.4 LOAD: AVG 0.301762 MAX 0.319633 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39272.4 LDB: =============== DONE WITH MIGRATION ================ 39272.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45546500 -328.205 -269.64 -229.513 -269.64 -456.679 127.767 -229.513 127.767 119.58 GPRESSURE: 45546500 -226.646 -154.526 -206.594 -331.463 -537.774 -49.2076 -289.946 298.062 201.001 PRESSAVG: 45546500 9.41141 -17.7898 -64.5327 -17.7898 30.5567 -5.06453 -64.5327 -5.06453 16.7867 GPRESSAVG: 45546500 8.26789 -18.0315 -66.4414 -20.3476 28.7469 -3.07754 -64.3394 -4.52836 18.305 TIMING: 45546500 CPU: 39273.6, 0.00897365/step Wall: 39273.6, 0.00897365/step, 11.1012 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45546500 1839.7873 10172.7706 6899.9975 85.3087 -67478.0872 -734.4141 0.0000 0.0000 21992.6365 -27222.0008 310.7891 -49214.6372 -27047.0068 309.8821 -221.7677 -187.8064 311560.7000 18.9183 18.4399 PRESSURE: 45547000 -170.631 -310.748 -410.501 -310.748 -863.697 60.8465 -410.501 60.8465 651.608 GPRESSURE: 45547000 -181.518 -277.494 -355.685 -181.597 -722.704 55.0886 -406.095 34.211 591.983 PRESSAVG: 45547000 72.4232 42.8175 7.98834 42.8175 -40.373 25.1687 7.98834 25.1687 33.3567 GPRESSAVG: 45547000 71.7203 42.7892 9.20453 44.0971 -39.047 24.8691 8.24536 24.0608 32.3968 TIMING: 45547000 CPU: 39278.1, 0.00891574/step Wall: 39278.1, 0.00891574/step, 11.0283 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45547000 1862.1945 10458.1183 6933.3141 92.5466 -67730.2780 -616.5909 0.0000 0.0000 21798.3422 -27202.3531 308.0434 -49000.6953 -27047.6093 310.3502 -127.5730 -104.0795 312685.4219 21.8023 21.6900 PRESSURE: 45547500 279.98 -286.522 -297.204 -286.522 -122.158 -104.706 -297.204 -104.706 719.934 GPRESSURE: 45547500 230.322 -319.255 -300.198 -263.505 -27.537 -113.933 -444.528 -186.973 705.47 PRESSAVG: 45547500 -2.30448 -26.2373 -72.317 -26.2373 -12.9341 12.965 -72.317 12.965 -32.8815 GPRESSAVG: 45547500 -3.14651 -25.1438 -70.695 -26.8604 -14.9217 12.0903 -74.166 13.4866 -32.7088 TIMING: 45547500 CPU: 39282.5, 0.00887632/step Wall: 39282.5, 0.00887632/step, 10.9783 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45547500 1900.1289 10463.0538 6875.7608 73.4976 -67773.0740 -484.4033 0.0000 0.0000 21887.5367 -27057.4994 309.3038 -48945.0361 -26882.3648 311.1076 292.5855 302.7517 311755.6302 -16.0400 -16.9257 LDB: ============= START OF LOAD BALANCING ============== 39286.3 LDB: ============== END OF LOAD BALANCING =============== 39286.3 LDB: =============== DONE WITH MIGRATION ================ 39286.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39286.6 LDB: Largest compute 280 load 0.037864 is 12.6% of average load 0.300157 LDB: Average compute 0.011332 is 3.8% of average load 0.300157 LDB: TIME 39286.6 LOAD: AVG 0.300157 MAX 0.32582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39286.6 LOAD: AVG 0.300157 MAX 0.32582 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39286.6 LOAD: AVG 0.300157 MAX 0.318126 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39286.6 LDB: =============== DONE WITH MIGRATION ================ 39286.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45548000 473.607 161.866 5.49857 161.866 -59.564 -47.8132 5.49857 -47.8132 83.2921 GPRESSURE: 45548000 431.906 46.2314 -120.78 229.67 80.2799 -129.935 34.5826 7.68432 34.9938 PRESSAVG: 45548000 45.1768 -3.95186 -133.687 -3.95186 -32.9471 -17.0654 -133.687 -17.0654 12.884 GPRESSAVG: 45548000 44.2402 -5.3281 -134.589 -3.79988 -32.5304 -17.8908 -131.806 -16.8956 12.0573 TIMING: 45548000 CPU: 39287, 0.0089243/step Wall: 39287, 0.0089243/step, 11.0364 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45548000 1892.8214 10438.1791 6883.0469 76.6905 -67642.9591 -675.3167 0.0000 0.0000 22038.4678 -26989.0702 311.4367 -49027.5380 -26813.1039 312.0666 165.7785 182.3933 310690.4367 8.3713 7.9224 PRESSURE: 45548500 59.5211 174.767 -171.898 174.767 76.3495 170.659 -171.898 170.659 -211.174 GPRESSURE: 45548500 -36.2211 72.205 -225.531 -23.9413 55.4226 62.2847 -195.707 -18.2247 -105.054 PRESSAVG: 45548500 63.0489 8.90166 -35.873 8.90166 -68.3505 -3.26577 -35.873 -3.26577 -19.6791 GPRESSAVG: 45548500 62.6939 7.68002 -34.4424 8.15031 -67.8241 -6.22163 -38.6036 -4.41973 -19.0322 TIMING: 45548500 CPU: 39291.4, 0.00882222/step Wall: 39291.4, 0.00882222/step, 10.9089 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45548500 1875.8238 10411.9057 6809.1762 67.7383 -67646.7184 -688.1265 0.0000 0.0000 22183.6922 -26986.5087 313.4890 -49170.2009 -26806.0282 311.3269 -25.1012 -28.6175 311049.1333 -8.3269 -8.0541 PRESSURE: 45549000 -177.69 65.2154 176.807 65.2154 104.612 139.372 176.807 139.372 79.7378 GPRESSURE: 45549000 -9.58369 24.1497 64.4572 22.7262 -114.387 8.09204 115.355 314.254 219.102 PRESSAVG: 45549000 -55.7654 71.1836 43.3621 71.1836 102.576 -30.0238 43.3621 -30.0238 -0.08044 GPRESSAVG: 45549000 -54.613 71.1176 44.3344 70.8011 101.209 -28.0188 45.3328 -28.9259 0.322464 TIMING: 45549000 CPU: 39295.9, 0.00889857/step Wall: 39295.9, 0.00889857/step, 11.0021 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45549000 1857.3138 10366.4506 6879.8512 85.4743 -67895.6825 -546.7771 0.0000 0.0000 21892.0571 -27361.3127 309.3677 -49253.3698 -27199.1609 311.1713 2.2201 31.7103 309972.2591 15.5769 15.6395 LDB: ============= START OF LOAD BALANCING ============== 39300.5 LDB: ============== END OF LOAD BALANCING =============== 39300.5 LDB: =============== DONE WITH MIGRATION ================ 39300.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39300.9 LDB: Largest compute 280 load 0.041022 is 13.6% of average load 0.301284 LDB: Average compute 0.011388 is 3.8% of average load 0.301284 LDB: TIME 39300.9 LOAD: AVG 0.301284 MAX 0.321712 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39300.9 LOAD: AVG 0.301284 MAX 0.321712 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39300.9 LOAD: AVG 0.301284 MAX 0.318526 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39300.9 LDB: =============== DONE WITH MIGRATION ================ 39300.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45549500 -28.4494 429.347 -142.358 429.347 183.55 93.5977 -142.358 93.5977 -466.879 GPRESSURE: 45549500 80.3853 449.02 -85.2619 394.604 60.4595 -5.99897 -183.972 18.2806 -451.279 PRESSAVG: 45549500 6.20348 -18.7308 1.15279 -18.7308 17.4905 -29.3483 1.15279 -29.3483 -8.89101 GPRESSAVG: 45549500 6.30957 -18.4652 1.38582 -20.117 15.7151 -28.8673 -0.263966 -30.8419 -9.52072 TIMING: 45549500 CPU: 39300.4, 0.00897939/step Wall: 39300.4, 0.00897939/step, 11.1008 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45549500 1868.9845 10386.5336 6801.8322 86.7777 -67783.5584 -629.0425 0.0000 0.0000 21754.8455 -27513.6275 307.4287 -49268.4730 -27345.6387 308.9729 -103.9260 -103.4782 310803.2913 4.9343 4.1680 WRITING COORDINATES TO DCD FILE AT STEP 45550000 WRITING COORDINATES TO RESTART FILE AT STEP 45550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45550000 363.159 -278.499 307.529 -278.499 159.239 -55.5792 307.529 -55.5792 144.69 GPRESSURE: 45550000 428.067 -223.181 319.195 -271.565 137.281 53.7152 444.164 -142.714 107.626 PRESSAVG: 45550000 5.57179 -28.4128 -53.4853 -28.4128 11.4241 -17.6433 -53.4853 -17.6433 7.64923 GPRESSAVG: 45550000 4.32461 -27.4383 -54.4778 -29.0865 12.7521 -17.6151 -53.4323 -18.9919 7.95238 TIMING: 45550000 CPU: 39304.8, 0.00891163/step Wall: 39304.8, 0.00891163/step, 11.0158 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45550000 1836.8612 10235.9428 6823.7105 81.3713 -67982.9699 -693.5777 0.0000 0.0000 21933.3083 -27765.3533 309.9507 -49698.6617 -27584.9007 308.5853 222.3626 224.3246 309333.8975 8.2151 8.3430 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45550000 PRESSURE: 45550500 -76.4555 -9.54319 -242.181 -9.54319 12.82 96.2578 -242.181 96.2578 955.988 GPRESSURE: 45550500 -164.582 -130.43 -174.616 -90.1448 -52.0977 50.7983 -344.889 -99.8433 1061.84 PRESSAVG: 45550500 -89.81 -7.89423 -1.90284 -7.89423 108.891 34.4041 -1.90284 34.4041 21.5884 GPRESSAVG: 45550500 -88.1809 -6.58794 -1.95497 -7.81312 108.4 34.2253 -3.85574 34.1106 23.2415 TIMING: 45550500 CPU: 39309.3, 0.00893587/step Wall: 39309.3, 0.00893587/step, 11.0445 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45550500 1847.1641 10395.2097 6874.9016 85.8063 -68064.9405 -455.4869 0.0000 0.0000 21743.5966 -27573.7492 307.2697 -49317.3458 -27415.9982 307.8386 297.4509 281.7210 309561.5599 13.5564 14.4867 LDB: ============= START OF LOAD BALANCING ============== 39314.8 LDB: ============== END OF LOAD BALANCING =============== 39314.8 LDB: =============== DONE WITH MIGRATION ================ 39314.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39315.2 LDB: Largest compute 280 load 0.039973 is 13.2% of average load 0.301718 LDB: Average compute 0.011412 is 3.8% of average load 0.301718 LDB: TIME 39315.2 LOAD: AVG 0.301718 MAX 0.326634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39315.2 LOAD: AVG 0.301718 MAX 0.326634 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39315.2 LOAD: AVG 0.301718 MAX 0.319394 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39315.2 LDB: =============== DONE WITH MIGRATION ================ 39315.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45551000 -885.302 31.3936 28.382 31.3936 -708.667 -546.662 28.382 -546.662 -470.568 GPRESSURE: 45551000 -745.856 190.6 54.1382 38.0496 -758.291 -597.829 103.503 -581.582 -460.277 PRESSAVG: 45551000 -76.4378 4.86395 3.04971 4.86395 73.6325 55.241 3.04971 55.241 3.62922 GPRESSAVG: 45551000 -75.9325 4.34238 1.09933 7.53562 74.3274 54.9984 4.9992 53.9838 4.0879 TIMING: 45551000 CPU: 39313.8, 0.00906125/step Wall: 39313.8, 0.00906125/step, 11.1982 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45551000 1901.5275 10405.8397 6880.2081 88.4791 -67639.7394 -778.9451 0.0000 0.0000 22245.7014 -26896.9287 314.3652 -49142.6301 -26718.5608 311.2666 -688.1792 -654.8081 310885.0810 0.2746 0.8276 PRESSURE: 45551500 -327.587 -482.384 295.019 -482.384 -58.8193 -184.102 295.019 -184.102 -682.171 GPRESSURE: 45551500 -172.653 -504.994 199.241 -563.64 -68.3195 -80.0449 175.078 -266.083 -760.906 PRESSAVG: 45551500 -21.5575 12.1776 -16.7068 12.1776 6.87394 36.7539 -16.7068 36.7539 20.5804 GPRESSAVG: 45551500 -21.3397 12.6956 -14.4051 11.1162 7.03552 37.0126 -17.9218 37.9033 18.1128 TIMING: 45551500 CPU: 39318.2, 0.00888474/step Wall: 39318.2, 0.00888474/step, 10.9788 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45551500 1865.9202 10318.5739 6856.5475 86.1456 -67575.4945 -655.6474 0.0000 0.0000 21922.8824 -27181.0723 309.8033 -49103.9547 -27004.0461 311.8656 -356.1925 -333.9593 311715.2754 1.9656 1.2696 PRESSURE: 45552000 163.846 -28.2519 -130.127 -28.2519 -379.827 -78.7441 -130.127 -78.7441 -57.2707 GPRESSURE: 45552000 41.4942 77.2113 -22.9497 -160.533 -198.681 -75.4003 45.081 60.5301 -0.138649 PRESSAVG: 45552000 -51.4464 -54.6382 -29.2286 -54.6382 -3.28136 -14.4886 -29.2286 -14.4886 4.51684 GPRESSAVG: 45552000 -53.2644 -54.856 -31.1361 -53.1745 -2.58129 -15.0933 -30.5282 -14.939 4.81152 TIMING: 45552000 CPU: 39322.7, 0.00884308/step Wall: 39322.7, 0.00884308/step, 10.9261 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45552000 1888.4560 10469.7097 6937.0834 80.4476 -67506.7679 -753.2539 0.0000 0.0000 22036.8269 -26847.4984 311.4135 -48884.3252 -26667.6688 311.8943 -91.0838 -52.4417 311433.4417 -16.7370 -17.0114 PRESSURE: 45552500 28.4296 286.235 20.811 286.235 -248.09 -78.7262 20.811 -78.7262 -144.225 GPRESSURE: 45552500 171.907 152.631 -48.1764 426.83 -231.013 -26.0203 73.4586 202.621 -229.372 PRESSAVG: 45552500 -62.9736 72.8759 -25.6087 72.8759 1.44513 3.31641 -25.6087 3.31641 9.02919 GPRESSAVG: 45552500 -62.2695 73.8715 -24.3608 72.8004 -0.20917 2.79213 -23.973 4.71202 7.64927 TIMING: 45552500 CPU: 39327.1, 0.00883937/step Wall: 39327.1, 0.00883936/step, 10.9203 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45552500 1920.1976 10282.6858 6849.1978 88.7337 -67557.4125 -708.7330 0.0000 0.0000 21934.1293 -27191.2014 309.9623 -49125.3306 -27016.7487 310.7952 -121.2952 -96.1594 312136.1991 -17.4998 -18.2765 LDB: ============= START OF LOAD BALANCING ============== 39329 LDB: ============== END OF LOAD BALANCING =============== 39329 LDB: =============== DONE WITH MIGRATION ================ 39329 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39329.4 LDB: Largest compute 280 load 0.040860 is 13.6% of average load 0.301226 LDB: Average compute 0.011343 is 3.8% of average load 0.301226 LDB: TIME 39329.4 LOAD: AVG 0.301226 MAX 0.323535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39329.4 LOAD: AVG 0.301226 MAX 0.323535 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39329.4 LOAD: AVG 0.301226 MAX 0.318802 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39329.4 LDB: =============== DONE WITH MIGRATION ================ 39329.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45553000 -144.864 -3.91224 129.65 -3.91224 105.167 -191.146 129.65 -191.146 -0.60028 GPRESSURE: 45553000 -18.8875 18.6691 270.066 -242.341 85.49 -279.206 -78.3328 -364.637 -83.5292 PRESSAVG: 45553000 -3.84447 30.931 23.3407 30.931 4.36629 53.8743 23.3407 53.8743 -25.4733 GPRESSAVG: 45553000 -3.94461 29.155 23.0623 29.6442 5.9148 53.1454 22.9469 52.4349 -24.9708 TIMING: 45553000 CPU: 39331.5, 0.00887604/step Wall: 39331.5, 0.00887604/step, 10.9644 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45553000 1913.9171 10415.5953 6904.5976 78.5849 -67868.3833 -405.3286 0.0000 0.0000 21734.6316 -27226.3855 307.1431 -48961.0171 -27058.1291 309.8484 -13.4324 -5.6422 310887.8884 -8.3172 -7.6669 PRESSURE: 45553500 105.545 307.604 191.054 307.604 -127.053 -2.63405 191.054 -2.63405 132.383 GPRESSURE: 45553500 216.307 281.691 -29.7176 299.257 -247.839 12.4006 191.891 237.309 208.665 PRESSAVG: 45553500 -41.7998 20.0567 -41.0037 20.0567 -16.1408 5.70912 -41.0037 5.70912 -6.68224 GPRESSAVG: 45553500 -41.9884 20.0946 -41.684 19.6072 -15.0809 5.49399 -41.6962 7.36115 -4.64403 TIMING: 45553500 CPU: 39336, 0.00885807/step Wall: 39336, 0.00885807/step, 10.9409 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45553500 1854.4895 10337.8530 6918.5164 88.1388 -67763.0431 -644.2049 0.0000 0.0000 21848.9173 -27359.3330 308.7581 -49208.2503 -27181.3078 310.1724 36.9582 59.0445 310749.4345 -21.5409 -20.5711 PRESSURE: 45554000 173.641 80.5032 -42.7923 80.5032 -717.396 16.4546 -42.7923 16.4546 -495.381 GPRESSURE: 45554000 -15.6423 68.8082 67.1061 293.449 -507.849 -143.801 -163.342 97.1411 -415.357 PRESSAVG: 45554000 46.4498 25.9328 -61.3636 25.9328 8.92348 24.1577 -61.3636 24.1577 4.10008 GPRESSAVG: 45554000 46.0894 25.7762 -59.5697 25.883 8.3135 22.0966 -62.685 23.4539 3.89906 TIMING: 45554000 CPU: 39340.4, 0.00888509/step Wall: 39340.4, 0.00888509/step, 10.9731 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45554000 1830.6112 10302.5689 6910.6109 84.5098 -67791.7068 -729.1193 0.0000 0.0000 21960.2259 -27432.2994 310.3310 -49392.5253 -27257.9918 310.5554 -346.3789 -312.9494 310214.3269 19.8245 19.4340 LDB: ============= START OF LOAD BALANCING ============== 39343.2 LDB: ============== END OF LOAD BALANCING =============== 39343.2 LDB: =============== DONE WITH MIGRATION ================ 39343.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39343.6 LDB: Largest compute 280 load 0.041711 is 13.8% of average load 0.301716 LDB: Average compute 0.011353 is 3.8% of average load 0.301716 LDB: TIME 39343.6 LOAD: AVG 0.301716 MAX 0.322717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39343.6 LOAD: AVG 0.301716 MAX 0.322717 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39343.6 LOAD: AVG 0.301716 MAX 0.319514 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39343.6 LDB: =============== DONE WITH MIGRATION ================ 39343.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45554500 -41.7015 -93.5368 -169.445 -93.5368 12.0874 101.762 -169.445 101.762 -228.974 GPRESSURE: 45554500 35.0682 -74.996 -84.4491 -113.839 -58.5156 123.607 -73.3914 122.411 -76.9894 PRESSAVG: 45554500 1.80803 17.6506 -38.9912 17.6506 -41.0101 27.1506 -38.9912 27.1506 -1.4302 GPRESSAVG: 45554500 0.961028 17.7398 -39.111 16.7105 -37.6768 29.1411 -37.685 27.5496 -2.34104 TIMING: 45554500 CPU: 39344.9, 0.00892801/step Wall: 39344.9, 0.00892801/step, 11.0249 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45554500 1840.7141 10363.3719 6871.9774 88.5210 -68053.7066 -574.7754 0.0000 0.0000 21878.9444 -27584.9532 309.1824 -49463.8976 -27416.6538 309.0870 -86.1961 -33.4789 311127.4154 -13.5441 -13.0189 WRITING COORDINATES TO DCD FILE AT STEP 45555000 WRITING COORDINATES TO RESTART FILE AT STEP 45555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45555000 -375.558 157.471 -202.625 157.471 196.615 227.147 -202.625 227.147 -446.432 GPRESSURE: 45555000 -436.641 38.0813 -80.2854 198.324 244.515 220.006 -190.328 228.672 -315.931 PRESSAVG: 45555000 -1.68282 63.3185 -41.8825 63.3185 52.178 26.9647 -41.8825 26.9647 5.12991 GPRESSAVG: 45555000 -2.42265 62.7421 -41.8062 60.4431 53.0762 26.0822 -42.0205 28.0053 4.4376 TIMING: 45555000 CPU: 39349.3, 0.00890322/step Wall: 39349.3, 0.00890322/step, 10.993 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45555000 1868.9189 10316.9831 6849.4935 72.3014 -67649.5302 -584.4082 0.0000 0.0000 21884.0953 -27242.1462 309.2552 -49126.2415 -27073.3034 308.8870 -208.4586 -169.3525 310920.5460 18.5417 18.3637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45555000 PRESSURE: 45555500 545.737 -244.706 -216.044 -244.706 -65.7106 -36.3808 -216.044 -36.3808 745.358 GPRESSURE: 45555500 515.808 -255.07 -241.29 -155.664 30.8503 60.648 -229.865 34.1977 767.43 PRESSAVG: 45555500 -30.6894 30.6303 -32.3963 30.6303 62.6103 59.4043 -32.3963 59.4043 -16.2839 GPRESSAVG: 45555500 -30.4304 30.9131 -32.7382 29.3307 62.3363 58.141 -31.2451 57.8549 -17.1767 TIMING: 45555500 CPU: 39353.9, 0.00907775/step Wall: 39353.9, 0.00907775/step, 11.2072 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45555500 1792.2076 10293.0922 6872.0175 83.2315 -67833.8263 -586.2042 0.0000 0.0000 21841.6588 -27537.8229 308.6555 -49379.4817 -27364.5963 308.4210 408.4615 438.0294 310783.5746 5.2124 4.9097 LDB: ============= START OF LOAD BALANCING ============== 39357.6 LDB: ============== END OF LOAD BALANCING =============== 39357.6 LDB: =============== DONE WITH MIGRATION ================ 39357.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39357.9 LDB: Largest compute 280 load 0.041935 is 13.9% of average load 0.300907 LDB: Average compute 0.011355 is 3.8% of average load 0.300907 LDB: TIME 39357.9 LOAD: AVG 0.300907 MAX 0.329511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39357.9 LOAD: AVG 0.300907 MAX 0.329511 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39357.9 LOAD: AVG 0.300907 MAX 0.318644 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39357.9 LDB: =============== DONE WITH MIGRATION ================ 39357.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45556000 -2.76057 -243.078 -397.08 -243.078 -101.433 243.226 -397.08 243.226 2.37036 GPRESSURE: 45556000 -39.0225 -401.692 -295.454 -221.411 -78.2758 269.52 -366.171 199.088 93.5185 PRESSAVG: 45556000 -16.4053 -9.18735 -40.2178 -9.18735 39.1506 23.2448 -40.2178 23.2448 3.75803 GPRESSAVG: 45556000 -16.808 -10.2443 -39.3454 -11.0535 39.1188 25.0509 -39.4275 22.6368 3.02631 TIMING: 45556000 CPU: 39358.3, 0.00886579/step Wall: 39358.3, 0.00886578/step, 10.9443 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45556000 1865.8289 10192.9639 6862.2151 79.7823 -67795.0534 -568.5586 0.0000 0.0000 21870.1965 -27492.6254 309.0588 -49362.8219 -27318.1905 308.9041 -33.9412 -7.9266 310571.2627 8.8345 8.4457 PRESSURE: 45556500 478.586 255.137 -22.5812 255.137 -153.388 53.3142 -22.5812 53.3142 -301.518 GPRESSURE: 45556500 351.686 328.497 -116.223 243.497 -53.1117 165.686 -85.7809 24.7924 -205.094 PRESSAVG: 45556500 32.6862 12.0923 -30.8651 12.0923 -48.718 17.5855 -30.8651 17.5855 -27.9073 GPRESSAVG: 45556500 34.2766 11.8537 -32.2069 13.6132 -49.4862 18.2246 -30.8682 17.7435 -27.5838 TIMING: 45556500 CPU: 39362.7, 0.00887645/step Wall: 39362.7, 0.00887645/step, 10.9562 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45556500 1914.7440 10454.0555 6846.8447 80.6907 -68119.0253 -316.3867 0.0000 0.0000 21623.8321 -27515.2450 305.5773 -49139.0771 -27349.7258 309.2634 7.8934 31.1600 311397.9550 -14.6464 -14.2645 PRESSURE: 45557000 34.9022 16.7379 73.0663 16.7379 244.004 -240.644 73.0663 -240.644 52.5303 GPRESSURE: 45557000 130.603 60.5239 56.5099 16.4682 164.121 -214.728 189.764 -393.221 82.0623 PRESSAVG: 45557000 19.09 47.862 -27.5865 47.862 17.2117 41.6413 -27.5865 41.6413 20.6926 GPRESSAVG: 45557000 18.794 46.5953 -28.0671 46.1441 16.8888 39.763 -26.9738 42.4697 22.726 TIMING: 45557000 CPU: 39367.2, 0.00897648/step Wall: 39367.2, 0.00897648/step, 11.0785 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45557000 1892.4260 10376.3438 6859.0928 82.5257 -67672.6265 -582.1891 0.0000 0.0000 21780.2953 -27264.1319 307.7884 -49044.4272 -27092.4743 309.0887 110.4788 125.5954 311254.0079 18.9981 19.4696 LDB: ============= START OF LOAD BALANCING ============== 39371.8 LDB: ============== END OF LOAD BALANCING =============== 39371.8 LDB: =============== DONE WITH MIGRATION ================ 39371.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39372.2 LDB: Largest compute 280 load 0.040328 is 13.4% of average load 0.300069 LDB: Average compute 0.011351 is 3.8% of average load 0.300069 LDB: TIME 39372.2 LOAD: AVG 0.300069 MAX 0.319267 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39372.2 LOAD: AVG 0.300069 MAX 0.319267 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39372.2 LOAD: AVG 0.300069 MAX 0.31697 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39372.2 LDB: =============== DONE WITH MIGRATION ================ 39372.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45557500 582.215 -23.3011 247.308 -23.3011 -103.095 21.8154 247.308 21.8154 -252.748 GPRESSURE: 45557500 586.688 49.5214 302.232 183.168 -42.1902 29.8749 325.142 159.385 -183.724 PRESSAVG: 45557500 17.1308 2.29455 -14.944 2.29455 14.8052 47.7519 -14.944 47.7519 28.1908 GPRESSAVG: 45557500 17.32 3.03219 -15.9687 2.21388 17.2089 48.0529 -14.4066 46.7658 28.1359 TIMING: 45557500 CPU: 39371.7, 0.00894852/step Wall: 39371.7, 0.00894852/step, 11.0427 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45557500 1924.0256 10298.3859 6812.4271 89.4446 -67813.7550 -545.7901 0.0000 0.0000 21844.7420 -27390.5200 308.6991 -49235.2620 -27223.5690 309.3528 75.4573 120.2580 311207.6740 20.0423 20.8883 PRESSURE: 45558000 49.5473 -21.6836 -69.5511 -21.6836 417.546 253.489 -69.5511 253.489 415.488 GPRESSURE: 45558000 145.567 87.9186 -25.6575 -68.6453 355.12 271.708 92.6989 204.178 388.775 PRESSAVG: 45558000 -16.2355 -20.5131 -31.4125 -20.5131 -62.7653 -22.1919 -31.4125 -22.1919 -8.47439 GPRESSAVG: 45558000 -16.0751 -20.0155 -31.2029 -21.693 -63.3799 -22.5646 -31.4526 -20.9405 -7.8163 TIMING: 45558000 CPU: 39376.1, 0.00889806/step Wall: 39376.1, 0.00889806/step, 10.9792 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45558000 1880.8085 10409.2824 6812.7050 89.2315 -68134.6609 -445.7748 0.0000 0.0000 21879.9922 -27508.4161 309.1972 -49388.4083 -27343.4764 308.0710 294.1940 296.4872 310957.8013 -29.1584 -29.0905 PRESSURE: 45558500 59.76 117.232 -211.221 117.232 -102.612 313.615 -211.221 313.615 296.816 GPRESSURE: 45558500 -42.1081 182.515 -11.7185 201.201 -103.862 144.014 -184.513 162.183 400.96 PRESSAVG: 45558500 -71.26 7.13787 4.05379 7.13787 74.2192 -67.2608 4.05379 -67.2608 -6.13251 GPRESSAVG: 45558500 -70.6823 6.72831 3.09432 4.59165 74.0009 -68.2572 4.54191 -68.8963 -4.29031 TIMING: 45558500 CPU: 39380.6, 0.00884702/step Wall: 39380.6, 0.00884702/step, 10.915 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45558500 1860.5189 10398.7768 6852.1925 87.6716 -67861.5230 -498.3244 0.0000 0.0000 21939.6346 -27221.0529 310.0401 -49160.6875 -27051.0084 309.0212 84.6544 84.9964 312400.7075 -1.0578 -0.3239 LDB: ============= START OF LOAD BALANCING ============== 39386.1 LDB: ============== END OF LOAD BALANCING =============== 39386.1 LDB: =============== DONE WITH MIGRATION ================ 39386.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39386.4 LDB: Largest compute 77 load 0.037717 is 12.5% of average load 0.300841 LDB: Average compute 0.011349 is 3.8% of average load 0.300841 LDB: TIME 39386.4 LOAD: AVG 0.300841 MAX 0.322353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39386.4 LOAD: AVG 0.300841 MAX 0.322353 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39386.4 LOAD: AVG 0.300841 MAX 0.317598 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39386.4 LDB: =============== DONE WITH MIGRATION ================ 39386.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45559000 -547.796 -60.7732 -244.472 -60.7732 -471.654 -236.393 -244.472 -236.393 184.241 GPRESSURE: 45559000 -470.883 -10.4371 -197.961 -97.8321 -454.684 -103.317 -298.82 -39.613 133.879 PRESSAVG: 45559000 33.3031 16.6133 -53.68 16.6133 -4.61607 -17.9944 -53.68 -17.9944 -23.6574 GPRESSAVG: 45559000 30.7892 15.4096 -53.0761 16.8233 -2.50775 -17.1875 -53.4551 -17.7959 -23.3196 TIMING: 45559000 CPU: 39385, 0.00890745/step Wall: 39385, 0.00890745/step, 10.9883 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45559000 1909.4146 10300.5687 6824.3108 74.3372 -67676.9298 -544.0404 0.0000 0.0000 21872.4234 -27239.9155 309.0903 -49112.3388 -27073.1079 310.8595 -278.4032 -263.8962 312249.0005 1.6766 1.6540 PRESSURE: 45559500 -150.718 -214.799 -268.655 -214.799 -495.116 -136.628 -268.655 -136.628 -313.463 GPRESSURE: 45559500 93.6124 -183.733 -79.1309 -130.627 -520.761 -88.0809 -254.861 -136.427 -444.275 PRESSAVG: 45559500 16.9059 67.0529 -51.4967 67.0529 3.54196 4.78017 -51.4967 4.78017 -14.8906 GPRESSAVG: 45559500 16.6253 68.4028 -50.5575 66.2198 2.77862 3.72559 -52.5251 5.04447 -16.3583 TIMING: 45559500 CPU: 39389.4, 0.00879574/step Wall: 39389.4, 0.00879574/step, 10.8493 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45559500 1836.0017 10445.8591 6746.7983 77.2219 -67586.5586 -685.4302 0.0000 0.0000 21860.5013 -27305.6065 308.9218 -49166.1078 -27137.2412 309.2061 -319.7653 -290.4746 312076.7781 1.8524 1.0152 WRITING COORDINATES TO DCD FILE AT STEP 45560000 WRITING COORDINATES TO RESTART FILE AT STEP 45560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45560000 -320.205 223.318 153.243 223.318 627.497 253.924 153.243 253.924 385.778 GPRESSURE: 45560000 33.6476 66.3643 109.895 244.41 450.257 292.614 300.803 120.6 277.055 PRESSAVG: 45560000 5.10206 22.1393 21.1626 22.1393 10.5797 12.6064 21.1626 12.6064 -7.20697 GPRESSAVG: 45560000 5.12405 21.3653 18.288 21.3183 11.4779 10.9475 22.0865 12.2784 -7.66143 TIMING: 45560000 CPU: 39393.8, 0.00884767/step Wall: 39393.8, 0.00884767/step, 10.9121 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45560000 1810.2554 10301.6282 6855.5524 92.6859 -67732.7818 -551.3095 0.0000 0.0000 22039.7435 -27184.2258 311.4547 -49223.9693 -27012.6116 310.0822 231.0235 253.6530 310870.3805 2.8249 2.9802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45560000 PRESSURE: 45560500 232.234 -256.08 -553.161 -256.08 -450.302 -164.094 -553.161 -164.094 465.078 GPRESSURE: 45560500 324.623 -291.744 -497.91 -295.599 -255.98 75.3568 -462.542 -229.025 247.943 PRESSAVG: 45560500 -30.0608 8.93759 29.7997 8.93759 -30.0222 -54.4896 29.7997 -54.4896 -5.05244 GPRESSAVG: 45560500 -29.6583 8.37377 30.1036 6.81815 -28.3043 -53.1975 29.6835 -55.1043 -5.84072 TIMING: 45560500 CPU: 39398.3, 0.00885494/step Wall: 39398.3, 0.00885494/step, 10.9199 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45560500 1853.9861 10314.6228 6820.4302 84.3094 -67585.9310 -605.0562 0.0000 0.0000 22046.3894 -27071.2494 311.5487 -49117.6387 -26904.8501 309.6547 82.3367 105.5285 312136.4538 -21.7118 -21.2678 LDB: ============= START OF LOAD BALANCING ============== 39400.2 LDB: ============== END OF LOAD BALANCING =============== 39400.2 LDB: =============== DONE WITH MIGRATION ================ 39400.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39400.6 LDB: Largest compute 280 load 0.038525 is 12.8% of average load 0.300314 LDB: Average compute 0.011315 is 3.8% of average load 0.300314 LDB: TIME 39400.6 LOAD: AVG 0.300314 MAX 0.334617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39400.6 LOAD: AVG 0.300314 MAX 0.334617 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39400.6 LOAD: AVG 0.300314 MAX 0.317216 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39400.6 LDB: =============== DONE WITH MIGRATION ================ 39400.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45561000 251.593 483.773 165.891 483.773 323.227 86.4933 165.891 86.4933 398.522 GPRESSURE: 45561000 296.294 522.967 178.583 364.614 324.767 81.5366 118.511 65.5635 429.969 PRESSAVG: 45561000 14.6235 48.9857 24.0006 48.9857 -11.3004 -23.5734 24.0006 -23.5734 5.98633 GPRESSAVG: 45561000 14.3012 48.0133 23.4767 48.0252 -10.1313 -25.3957 23.2017 -22.3995 6.28537 TIMING: 45561000 CPU: 39402.7, 0.00894045/step Wall: 39402.7, 0.00894045/step, 11.0241 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45561000 1830.0937 10240.9642 6867.8049 86.6447 -67714.3910 -533.9788 0.0000 0.0000 22157.9116 -27064.9508 313.1246 -49222.8624 -26886.0744 311.7205 324.4472 350.3433 310887.6079 3.1031 3.4851 PRESSURE: 45561500 638.504 341.915 -118.953 341.915 161.116 29.3592 -118.953 29.3592 -142.854 GPRESSURE: 45561500 530.693 292.861 -159.769 415.966 195.196 -78.0801 81.8907 -41.234 -6.02845 PRESSAVG: 45561500 -13.5358 10.5187 21.7046 10.5187 -6.04276 -56.5192 21.7046 -56.5192 -6.79061 GPRESSAVG: 45561500 -14.9652 11.2161 19.9756 9.99403 -7.07065 -56.9598 21.2588 -57.0212 -6.62863 TIMING: 45561500 CPU: 39407.2, 0.00886783/step Wall: 39407.2, 0.00886784/step, 10.9333 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45561500 1905.0106 10367.9755 6876.5162 81.4531 -67738.7412 -600.4064 0.0000 0.0000 22042.4861 -27065.7060 311.4935 -49108.1922 -26887.2709 311.7930 218.9223 239.9536 311364.6698 -8.7897 -9.5548 PRESSURE: 45562000 30.3997 47.4083 -203.548 47.4083 438.562 22.6552 -203.548 22.6552 -255.281 GPRESSURE: 45562000 167.464 273.293 -299.548 122.405 265.727 -50.2747 -216.36 -9.1505 -136.761 PRESSAVG: 45562000 4.09464 34.5657 31.5501 34.5657 39.5774 -21.3024 31.5501 -21.3024 -23.2312 GPRESSAVG: 45562000 4.12646 36.1434 33.4026 34.3377 38.7752 -20.2861 31.4358 -23.1633 -21.5453 TIMING: 45562000 CPU: 39411.6, 0.00891635/step Wall: 39411.6, 0.00891635/step, 10.9919 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45562000 1882.4041 10335.6493 6847.0098 73.0633 -67715.6603 -739.0418 0.0000 0.0000 21973.5458 -27343.0298 310.5193 -49316.5756 -27171.0451 311.5674 71.2269 98.8100 310818.2750 6.8136 7.1188 LDB: ============= START OF LOAD BALANCING ============== 39414.5 LDB: ============== END OF LOAD BALANCING =============== 39414.5 LDB: =============== DONE WITH MIGRATION ================ 39414.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39414.8 LDB: Largest compute 113 load 0.037661 is 12.5% of average load 0.301948 LDB: Average compute 0.011402 is 3.8% of average load 0.301948 LDB: TIME 39414.8 LOAD: AVG 0.301948 MAX 0.32628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39414.8 LOAD: AVG 0.301948 MAX 0.32628 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39414.8 LOAD: AVG 0.301948 MAX 0.319748 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39414.8 LDB: =============== DONE WITH MIGRATION ================ 39414.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45562500 293.842 322.014 -365.091 322.014 358.769 -108.19 -365.091 -108.19 622.717 GPRESSURE: 45562500 283.52 253.056 -276.057 277.065 275.747 -179.734 -237.327 -90.689 711.572 PRESSAVG: 45562500 -3.51756 26.4705 64.2279 26.4705 16.2227 -38.8803 64.2279 -38.8803 7.6404 GPRESSAVG: 45562500 -4.26997 28.2598 62.8965 24.8173 16.8769 -41.3524 65.0143 -39.1815 8.30388 TIMING: 45562500 CPU: 39416.1, 0.00893536/step Wall: 39416.1, 0.00893536/step, 11.0141 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45562500 1829.2285 10252.1772 6832.6853 86.6213 -67921.3719 -493.3081 0.0000 0.0000 21844.9297 -27569.0380 308.7017 -49413.9677 -27389.7825 308.7501 425.1094 423.6128 310710.7717 6.7819 6.9703 PRESSURE: 45563000 -1.17281 391.387 -91.3916 391.387 -229.045 -41.2197 -91.3916 -41.2197 425.629 GPRESSURE: 45563000 -24.4491 212.595 -12.5313 496.297 -80.9832 -109.637 -109.205 10.0527 353.093 PRESSAVG: 45563000 -96.9354 37.271 74.5658 37.271 79.3068 -8.15095 74.5658 -8.15095 26.427 GPRESSAVG: 45563000 -95.4759 36.642 74.4409 35.6363 79.865 -8.31346 74.2989 -8.81006 24.8417 TIMING: 45563000 CPU: 39420.6, 0.00892356/step Wall: 39420.6, 0.00892356/step, 10.9983 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45563000 1839.8640 10310.0923 6877.3865 73.7054 -67815.2668 -638.8036 0.0000 0.0000 21880.4090 -27472.6133 309.2031 -49353.0223 -27302.2284 308.6196 65.1371 82.5534 310699.3552 2.9328 3.0770 PRESSURE: 45563500 -2.55482 -308.777 -274.925 -308.777 -52.3747 -69.7721 -274.925 -69.7721 105.251 GPRESSURE: 45563500 -25.3017 -225.477 -389.767 -381.34 15.3837 -110.69 8.75586 -36.715 109.616 PRESSAVG: 45563500 44.5648 17.1018 -36.97 17.1018 -18.5458 -25.7969 -36.97 -25.7969 5.06236 GPRESSAVG: 45563500 44.0044 16.5469 -37.4547 16.0772 -18.2321 -25.8595 -40.8694 -27.0284 4.29717 TIMING: 45563500 CPU: 39425, 0.00890587/step Wall: 39425, 0.00890587/step, 10.9753 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45563500 1891.8905 10198.6393 6760.5053 77.8142 -67800.3294 -641.1172 0.0000 0.0000 21993.8530 -27518.7443 310.8062 -49512.5973 -27353.1209 309.1605 16.7737 33.2325 310587.1241 10.3604 10.0232 LDB: ============= START OF LOAD BALANCING ============== 39428.7 LDB: ============== END OF LOAD BALANCING =============== 39428.7 LDB: =============== DONE WITH MIGRATION ================ 39428.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39429.1 LDB: Largest compute 113 load 0.039182 is 13.0% of average load 0.300923 LDB: Average compute 0.011330 is 3.8% of average load 0.300923 LDB: TIME 39429.1 LOAD: AVG 0.300923 MAX 0.323812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39429.1 LOAD: AVG 0.300923 MAX 0.323812 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39429.1 LOAD: AVG 0.300923 MAX 0.318822 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39429.1 LDB: =============== DONE WITH MIGRATION ================ 39429.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45564000 186.359 114.412 300.825 114.412 -369.224 171.377 300.825 171.377 20.4729 GPRESSURE: 45564000 225.641 207.819 179.938 103.368 -319.068 238.672 241.613 60.1968 46.0434 PRESSAVG: 45564000 4.77819 15.026 22.1738 15.026 -19.872 14.8609 22.1738 14.8609 21.5156 GPRESSAVG: 45564000 5.49716 14.1216 23.5641 14.5089 -19.941 17.0706 21.3264 16.1454 23.8963 TIMING: 45564000 CPU: 39429.5, 0.00891467/step Wall: 39429.5, 0.00891467/step, 10.9849 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45564000 1897.5522 10448.6159 6850.3232 87.1367 -67730.1544 -638.2433 0.0000 0.0000 21924.3066 -27160.4630 309.8234 -49084.7696 -26989.6265 309.9628 -54.1307 -15.7944 311896.0538 2.1406 3.1508 PRESSURE: 45564500 -56.4419 308.258 -46.8486 308.258 145.039 160.847 -46.8486 160.847 -1079.46 GPRESSURE: 45564500 -125.997 186.785 -118.597 315.969 337.131 61.1478 -210.21 332.208 -1166.21 PRESSAVG: 45564500 -68.0609 77.8585 36.8266 77.8585 9.89308 11.2536 36.8266 11.2536 14.4849 GPRESSAVG: 45564500 -68.2877 77.2173 36.4993 79.3169 9.44229 11.3762 37.9158 13.1114 15.0632 TIMING: 45564500 CPU: 39433.9, 0.00889026/step Wall: 39433.9, 0.00889026/step, 10.9535 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45564500 1932.9626 10369.9696 6854.9109 79.7425 -67796.8465 -586.6896 0.0000 0.0000 22072.8268 -27073.1238 311.9223 -49145.9506 -26909.8926 310.1337 -330.2860 -318.3582 311931.9919 -14.5610 -14.5940 WRITING COORDINATES TO DCD FILE AT STEP 45565000 WRITING COORDINATES TO RESTART FILE AT STEP 45565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45565000 -95.0734 13.9075 101.143 13.9075 -377.169 -416.913 101.143 -416.913 341.148 GPRESSURE: 45565000 -97.9617 185.019 74.6305 294.613 -234.962 -398.673 -19.1806 -369.386 305.954 PRESSAVG: 45565000 -2.87537 71.581 -29.9139 71.581 11.4825 -47.1891 -29.9139 -47.1891 27.3315 GPRESSAVG: 45565000 -4.18995 70.2383 -28.8007 73.2891 10.451 -46.667 -31.2822 -49.758 24.6743 TIMING: 45565000 CPU: 39438.4, 0.00894479/step Wall: 39438.4, 0.00894479/step, 11.0195 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45565000 1848.7568 10390.7350 6892.9126 88.8923 -67594.8450 -779.1414 0.0000 0.0000 22006.8392 -27145.8505 310.9898 -49152.6897 -26970.2935 311.3880 -43.6981 -8.9897 311008.0278 11.9795 10.3118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45565000 LDB: ============= START OF LOAD BALANCING ============== 39443 LDB: ============== END OF LOAD BALANCING =============== 39443 LDB: =============== DONE WITH MIGRATION ================ 39443 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39443.4 LDB: Largest compute 2616 load 0.037178 is 12.4% of average load 0.300824 LDB: Average compute 0.011329 is 3.8% of average load 0.300824 LDB: TIME 39443.4 LOAD: AVG 0.300824 MAX 0.326061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39443.4 LOAD: AVG 0.300824 MAX 0.326061 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39443.4 LOAD: AVG 0.300824 MAX 0.318783 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39443.4 LDB: =============== DONE WITH MIGRATION ================ 39443.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45565500 -425.367 364.553 9.11778 364.553 -545.058 -51.3296 9.11778 -51.3296 -107.459 GPRESSURE: 45565500 -164.373 316.42 -93.0526 216.395 -462.093 39.3975 236.049 7.48487 -333.376 PRESSAVG: 45565500 15.6715 17.3619 -32.2786 17.3619 -4.52251 -13.3744 -32.2786 -13.3744 40.3262 GPRESSAVG: 45565500 15.7157 17.787 -31.0116 16.0351 -5.13138 -13.9108 -31.4228 -13.2942 40.8322 TIMING: 45565500 CPU: 39442.9, 0.0089379/step Wall: 39442.9, 0.0089379/step, 11.0098 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45565500 1923.9506 10283.8542 6871.1621 79.7650 -68169.0202 -504.3543 0.0000 0.0000 22007.9449 -27506.6978 311.0054 -49514.6427 -27323.9254 310.8427 -359.2947 -319.9472 310119.6441 17.1584 17.1388 PRESSURE: 45566000 390.003 -91.9368 148.024 -91.9368 279.659 76.0432 148.024 76.0432 -607.11 GPRESSURE: 45566000 364.81 -117.121 161.101 31.6657 256.549 -111.343 172.925 117.74 -510.361 PRESSAVG: 45566000 24.0605 54.7148 2.60369 54.7148 -53.4907 29.1274 2.60369 29.1274 16.5576 GPRESSAVG: 45566000 24.2914 54.8619 4.02466 55.0381 -54.6687 29.3088 4.38312 27.6178 17.0647 TIMING: 45566000 CPU: 39447.3, 0.00891026/step Wall: 39447.3, 0.00891026/step, 10.9745 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45566000 1864.3368 10285.8993 6836.0543 74.4721 -67820.1572 -595.9675 0.0000 0.0000 21913.5188 -27441.8434 309.6710 -49355.3622 -27271.4468 309.7162 20.8508 36.9994 311906.3266 -4.2909 -4.4375 PRESSURE: 45566500 64.0164 -124.36 -342.311 -124.36 291.71 -62.2426 -342.311 -62.2426 -444.222 GPRESSURE: 45566500 -121.279 -119.217 -332.757 67.4687 182.881 -1.10744 -246.726 21.7469 -121.538 PRESSAVG: 45566500 -7.75482 11.0188 2.48799 11.0188 20.1003 -25.1994 2.48799 -25.1994 25.7777 GPRESSAVG: 45566500 -7.64401 12.0185 0.218358 9.51833 20.1921 -24.0959 1.9795 -26.295 25.2488 TIMING: 45566500 CPU: 39451.8, 0.00889769/step Wall: 39451.8, 0.00889769/step, 10.9578 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45566500 1841.6080 10297.3588 6860.5100 86.9209 -67791.7514 -636.5840 0.0000 0.0000 21915.8294 -27426.1084 309.7037 -49341.9378 -27256.1426 309.2511 -29.4986 -19.9787 311150.7611 12.7077 12.5990 LDB: ============= START OF LOAD BALANCING ============== 39457.3 LDB: ============== END OF LOAD BALANCING =============== 39457.3 LDB: =============== DONE WITH MIGRATION ================ 39457.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39457.6 LDB: Largest compute 280 load 0.038916 is 12.9% of average load 0.301527 LDB: Average compute 0.011371 is 3.8% of average load 0.301527 LDB: TIME 39457.6 LOAD: AVG 0.301527 MAX 0.331043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39457.6 LOAD: AVG 0.301527 MAX 0.331043 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39457.6 LOAD: AVG 0.301527 MAX 0.319197 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39457.6 LDB: =============== DONE WITH MIGRATION ================ 39457.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45567000 474.03 70.2347 320.923 70.2347 744.433 -170.612 320.923 -170.612 -369.315 GPRESSURE: 45567000 455.741 70.3372 305.323 -58.7616 596.472 -323.619 326.521 -376.687 -259.625 PRESSAVG: 45567000 -13.1274 -51.2558 33.9767 -51.2558 58.915 -3.11399 33.9767 -3.11399 23.7283 GPRESSAVG: 45567000 -13.1335 -51.5032 36.631 -51.295 57.0675 -3.83134 30.5601 -2.36991 23.5672 TIMING: 45567000 CPU: 39456.2, 0.00892853/step Wall: 39456.2, 0.00892853/step, 10.9945 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45567000 1832.3407 10293.1457 6850.7717 68.5825 -67789.3778 -723.7770 0.0000 0.0000 22059.0190 -27409.2951 311.7271 -49468.3142 -27237.3625 309.8125 283.0496 264.1962 310556.0074 23.1720 22.5004 PRESSURE: 45567500 -83.4036 255.212 -89.4895 255.212 593.177 -160.55 -89.4895 -160.55 765.812 GPRESSURE: 45567500 -37.0424 394.599 -46.8132 293.001 530.19 -181.498 -15.8588 -80.0157 852.841 PRESSAVG: 45567500 9.84637 21.507 -18.3814 21.507 4.61289 -61.8145 -18.3814 -61.8145 11.8591 GPRESSAVG: 45567500 11.2886 22.9141 -21.8018 23.637 4.57763 -62.5735 -15.1393 -61.1589 10.1977 TIMING: 45567500 CPU: 39460.7, 0.00900273/step Wall: 39460.7, 0.00900273/step, 11.0846 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45567500 1860.9533 10306.2581 6885.9791 81.1736 -67707.5254 -646.6915 0.0000 0.0000 21866.6173 -27353.2355 309.0082 -49219.8527 -27181.2142 308.8266 425.1953 448.6631 310231.2499 8.7728 8.6880 PRESSURE: 45568000 -284.592 416.691 -133.942 416.691 244.151 468.428 -133.942 468.428 125.069 GPRESSURE: 45568000 -126.398 351.647 -86.934 353.466 245.395 432.938 -40.5541 415.885 78.1901 PRESSAVG: 45568000 -7.36259 -33.0057 -7.58144 -33.0057 -32.7518 -33.3925 -7.58144 -33.3925 -22.2959 GPRESSAVG: 45568000 -6.5686 -30.5293 -5.65182 -34.7862 -32.3815 -36.2506 -7.09024 -31.7581 -22.4556 TIMING: 45568000 CPU: 39465.2, 0.0089886/step Wall: 39465.2, 0.0089886/step, 11.066 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45568000 1847.9439 10359.0092 6837.9840 86.4703 -67411.3773 -826.6084 0.0000 0.0000 21831.2118 -27275.3665 308.5079 -49106.5783 -27102.9958 308.4301 28.2093 65.7291 310859.8624 -20.8034 -20.4686 PRESSURE: 45568500 -86.7 60.9943 287.939 60.9943 241.899 353.072 287.939 353.072 -24.9079 GPRESSURE: 45568500 -22.7698 139.909 116.861 29.7831 36.8096 164.721 339.092 408.24 154.996 PRESSAVG: 45568500 -67.0674 82.8201 -90.4687 82.8201 100.488 -0.594299 -90.4687 -0.594299 5.69026 GPRESSAVG: 45568500 -66.7174 82.6199 -88.4971 83.2104 98.6539 -0.601632 -92.2249 -1.87025 6.17567 TIMING: 45568500 CPU: 39469.7, 0.0090405/step Wall: 39469.7, 0.00904049/step, 11.1286 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45568500 1901.6307 10391.4333 6827.0440 77.6546 -67530.7242 -672.1630 0.0000 0.0000 21767.5254 -27237.5991 307.6079 -49005.1246 -27070.3662 308.9469 43.4303 56.3453 310884.4437 13.0368 12.7040 LDB: ============= START OF LOAD BALANCING ============== 39471.7 LDB: ============== END OF LOAD BALANCING =============== 39471.7 LDB: =============== DONE WITH MIGRATION ================ 39471.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39472 LDB: Largest compute 280 load 0.039337 is 13.1% of average load 0.301420 LDB: Average compute 0.011376 is 3.8% of average load 0.301420 LDB: TIME 39472 LOAD: AVG 0.30142 MAX 0.323265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39472.1 LOAD: AVG 0.30142 MAX 0.323265 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39472.1 LOAD: AVG 0.30142 MAX 0.319211 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39472.1 LDB: =============== DONE WITH MIGRATION ================ 39472.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45569000 8.63534 -100.473 160.501 -100.473 431.308 -119.701 160.501 -119.701 -35.015 GPRESSURE: 45569000 122.238 -122.097 44.8167 25.25 291.729 -160.795 69.8806 -75.5595 9.26998 PRESSAVG: 45569000 -38.5162 18.1382 -37.2301 18.1382 -26.3921 -36.6776 -37.2301 -36.6776 2.27316 GPRESSAVG: 45569000 -36.3047 16.3804 -36.3696 18.6336 -25.5744 -36.3174 -38.4221 -34.107 0.674097 TIMING: 45569000 CPU: 39474.2, 0.00899712/step Wall: 39474.2, 0.00899712/step, 11.074 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45569000 1854.2175 10372.9953 6850.7883 88.3885 -67590.8563 -617.0354 0.0000 0.0000 21836.0884 -27205.4137 308.5768 -49041.5021 -27034.6037 309.4566 134.9760 141.0788 311006.4468 -20.8784 -20.4017 PRESSURE: 45569500 608.06 133.656 -143.864 133.656 683.22 -281.525 -143.864 -281.525 573.104 GPRESSURE: 45569500 494.142 -6.0977 -197.807 92.4987 671.096 -331.213 -138.446 -10.9389 663.543 PRESSAVG: 45569500 -35.5873 -16.4126 -47.7485 -16.4126 26.4615 -45.6264 -47.7485 -45.6264 27.2116 GPRESSAVG: 45569500 -37.1694 -14.5935 -47.0386 -17.4587 25.5907 -45.0856 -49.5019 -45.4783 27.6184 TIMING: 45569500 CPU: 39478.7, 0.00890958/step Wall: 39478.7, 0.00890958/step, 10.965 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45569500 1925.6941 10364.3782 6858.5541 86.2198 -67849.4168 -567.8651 0.0000 0.0000 22081.6529 -27100.7828 312.0470 -49182.4357 -26934.8684 309.5189 621.4614 609.5936 310519.7354 6.0286 5.3466 WRITING COORDINATES TO DCD FILE AT STEP 45570000 WRITING COORDINATES TO RESTART FILE AT STEP 45570000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45570000 258.277 195.249 202.217 195.249 -162.145 -121.511 202.217 -121.511 -359.617 GPRESSURE: 45570000 300.543 230.119 310.373 -6.50029 -214.033 17.6326 160.369 -274.246 -277.692 PRESSAVG: 45570000 -0.780641 3.3243 40.55 3.3243 16.0099 -10.8961 40.55 -10.8961 -9.3026 GPRESSAVG: 45570000 0.600475 4.86672 40.4661 3.91594 13.7486 -10.1806 40.2408 -10.7676 -9.5369 TIMING: 45570000 CPU: 39483.2, 0.00901989/step Wall: 39483.2, 0.00901989/step, 11.0995 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45570000 1907.8727 10296.2544 6852.0917 76.8287 -67721.8991 -681.9989 0.0000 0.0000 21775.0543 -27495.7960 307.7143 -49270.8503 -27331.6902 310.4610 -87.8284 -63.7271 311000.4539 1.9756 1.6041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45570000 WRITING VELOCITIES TO RESTART FILE AT STEP 45570000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 39486.1 LDB: ============== END OF LOAD BALANCING =============== 39486.1 LDB: =============== DONE WITH MIGRATION ================ 39486.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39486.4 LDB: Largest compute 280 load 0.038722 is 12.9% of average load 0.300780 LDB: Average compute 0.011398 is 3.8% of average load 0.300780 LDB: TIME 39486.4 LOAD: AVG 0.30078 MAX 0.325468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39486.4 LOAD: AVG 0.30078 MAX 0.325468 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39486.4 LOAD: AVG 0.30078 MAX 0.317429 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39486.4 LDB: =============== DONE WITH MIGRATION ================ 39486.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45570500 219.41 371.636 -128.409 371.636 304.255 56.3905 -128.409 56.3905 21.3678 GPRESSURE: 45570500 287.526 387.076 -259.667 183.625 218.281 6.10877 -34.5987 285.07 108.26 PRESSAVG: 45570500 56.4696 14.0642 34.6274 14.0642 -81.3512 -11.3319 34.6274 -11.3319 -14.9321 GPRESSAVG: 45570500 58.023 14.9719 34.5152 13.8253 -80.8143 -11.7124 32.671 -16.7139 -15.5298 TIMING: 45570500 CPU: 39487.7, 0.00902433/step Wall: 39487.7, 0.00902433/step, 11.1037 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45570500 1869.8667 10337.8539 6840.9837 66.9318 -67707.1334 -661.0889 0.0000 0.0000 21879.7164 -27372.8699 309.1933 -49252.5863 -27203.1145 309.9668 181.6775 204.6891 311050.4643 -13.2712 -12.7737 PRESSURE: 45571000 811.207 -84.92 396.364 -84.92 545.378 -9.85331 396.364 -9.8533 190.23 GPRESSURE: 45571000 927.554 -15.5814 246.365 50.5119 541.054 25.6485 515.602 -84.8986 137.978 PRESSAVG: 45571000 -22.0048 20.2224 -14.6826 20.2224 13.4038 7.05214 -14.6826 7.05214 -2.42154 GPRESSAVG: 45571000 -22.4247 19.8585 -16.0158 20.2781 14.7519 9.09084 -15.7295 9.3829 -3.09501 TIMING: 45571000 CPU: 39492.2, 0.00896928/step Wall: 39492.2, 0.00896928/step, 11.0347 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45571000 1812.3895 10302.7395 6864.8587 92.6352 -67795.7080 -576.2607 0.0000 0.0000 21967.6604 -27331.6854 310.4361 -49299.3458 -27160.0163 309.6125 515.6051 535.5288 310028.7578 -3.6742 -3.5893 PRESSURE: 45571500 -460.485 188.947 181.263 188.947 -381.132 -88.0005 181.263 -88.0005 -426.226 GPRESSURE: 45571500 -440.48 -15.0102 158.552 275.945 -399.514 -58.6817 271.584 -268.725 -363.878 PRESSAVG: 45571500 -38.4868 37.9309 -73.0008 37.9309 14.7578 -36.0626 -73.0008 -36.0626 0.682739 GPRESSAVG: 45571500 -38.1959 35.9244 -71.3414 36.6517 15.1111 -39.4567 -72.8854 -33.2591 0.746021 TIMING: 45571500 CPU: 39496.7, 0.00903893/step Wall: 39496.7, 0.00903893/step, 11.1191 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45571500 1898.3065 10435.3660 6830.8627 85.7249 -67482.2128 -874.7740 0.0000 0.0000 22109.9408 -26996.7859 312.4467 -49106.7267 -26831.8669 309.7828 -422.6144 -401.2906 311747.0169 -7.6821 -7.4463 LDB: ============= START OF LOAD BALANCING ============== 39500.5 LDB: ============== END OF LOAD BALANCING =============== 39500.5 LDB: =============== DONE WITH MIGRATION ================ 39500.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39500.8 LDB: Largest compute 110 load 0.039901 is 13.2% of average load 0.302586 LDB: Average compute 0.011413 is 3.8% of average load 0.302586 LDB: TIME 39500.8 LOAD: AVG 0.302586 MAX 0.333198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39500.8 LOAD: AVG 0.302586 MAX 0.333198 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39500.8 LOAD: AVG 0.302586 MAX 0.32023 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39500.8 LDB: =============== DONE WITH MIGRATION ================ 39500.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45572000 -382.064 -407.796 242.75 -407.796 -396.748 -96.1506 242.75 -96.1506 346.924 GPRESSURE: 45572000 -344.378 -260.77 241.051 -339.393 -394.557 34.28 394.663 20.7412 312.155 PRESSAVG: 45572000 0.559473 62.1639 -33.4911 62.1639 10.8059 39.3125 -33.4911 39.3125 -23.9592 GPRESSAVG: 45572000 2.2388 62.9763 -36.6287 64.1649 10.786 39.2072 -32.231 38.454 -24.689 TIMING: 45572000 CPU: 39501.2, 0.0090083/step Wall: 39501.2, 0.0090083/step, 11.0802 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45572000 1806.1350 10399.2223 6888.5638 74.0727 -67738.1119 -831.1581 0.0000 0.0000 21971.6371 -27429.6390 310.4923 -49401.2761 -27252.7108 311.1649 -143.9629 -142.2602 310728.7393 -4.1980 -3.8881 PRESSURE: 45572500 4.15736 219.191 -510.725 219.191 505.204 -174.01 -510.725 -174.01 -27.3931 GPRESSURE: 45572500 -127.772 274.81 -630.041 221.559 710.785 -68.7114 -286.346 -155.654 -67.6239 PRESSAVG: 45572500 -7.10213 3.40077 -5.22942 3.40077 24.8724 -16.0088 -5.22942 -16.0088 -26.2683 GPRESSAVG: 45572500 -5.96963 3.51601 -5.61197 2.17978 22.4874 -15.731 -4.46608 -17.1039 -24.4542 TIMING: 45572500 CPU: 39505.7, 0.00898147/step Wall: 39505.7, 0.00898147/step, 11.046 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45572500 1911.1523 10396.3059 6830.6980 84.4544 -67761.4440 -539.7617 0.0000 0.0000 21853.7078 -27224.8873 308.8258 -49078.5952 -27058.8273 309.9753 160.6559 171.7961 310254.7219 -2.8327 -2.6455 PRESSURE: 45573000 -985.264 -502.87 -189.561 -502.87 -233.503 52.6555 -189.561 52.6555 -254.796 GPRESSURE: 45573000 -897.608 -262.819 -432.702 -485.634 -156.15 58.826 -56.64 -36.6139 -359.031 PRESSAVG: 45573000 -71.1275 -85.0693 9.14479 -85.0693 7.34434 16.2899 9.14479 16.2899 -24.383 GPRESSAVG: 45573000 -70.6964 -84.6157 7.51601 -86.738 8.32763 17.1974 8.09475 17.323 -23.8194 TIMING: 45573000 CPU: 39510.2, 0.00902937/step Wall: 39510.2, 0.00902937/step, 11.1036 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45573000 1898.5550 10495.4975 6869.8389 82.7607 -67835.1981 -566.8267 0.0000 0.0000 22070.4895 -26984.8833 311.8892 -49055.3727 -26815.9369 310.5977 -491.1879 -470.9297 310665.5291 -29.3887 -28.7294 LDB: ============= START OF LOAD BALANCING ============== 39514.9 LDB: ============== END OF LOAD BALANCING =============== 39514.9 LDB: =============== DONE WITH MIGRATION ================ 39514.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39515.2 LDB: Largest compute 280 load 0.039097 is 13.0% of average load 0.301426 LDB: Average compute 0.011363 is 3.8% of average load 0.301426 LDB: TIME 39515.2 LOAD: AVG 0.301426 MAX 0.322535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39515.2 LOAD: AVG 0.301426 MAX 0.322535 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39515.2 LOAD: AVG 0.301426 MAX 0.318985 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39515.2 LDB: =============== DONE WITH MIGRATION ================ 39515.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45573500 -11.9749 106.906 333.277 106.906 -719.565 -18.6978 333.277 -18.6978 -418.602 GPRESSURE: 45573500 -32.2627 181.542 107.101 -18.8925 -602.307 -4.32349 224.953 -216.873 -429.407 PRESSAVG: 45573500 -40.9849 2.01851 -42.1681 2.01851 -37.735 14.9404 -42.1681 14.9404 -11.7256 GPRESSAVG: 45573500 -40.7373 2.08534 -42.543 3.24837 -38.0075 15.2384 -42.6427 13.5865 -10.4334 TIMING: 45573500 CPU: 39514.7, 0.00904185/step Wall: 39514.7, 0.00904185/step, 11.1177 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45573500 1858.8006 10480.6073 6807.8893 84.7910 -67821.9923 -574.2963 0.0000 0.0000 21830.3523 -27333.8480 308.4957 -49164.2002 -27163.1109 311.6501 -383.3806 -354.6588 310708.3950 -30.1485 -29.7261 PRESSURE: 45574000 -35.3294 -460.454 -326.136 -460.454 -1087.69 0.867206 -326.136 0.867206 51.7075 GPRESSURE: 45574000 -245.068 -490.815 -362.393 -312.61 -864.599 -173.123 -265.049 50.9477 183.665 PRESSAVG: 45574000 5.36798 -7.24923 -15.8794 -7.24923 18.0849 -10.4835 -15.8794 -10.4835 20.5553 GPRESSAVG: 45574000 5.38478 -4.55121 -15.0153 -8.44489 17.878 -11.4739 -17.8965 -11.1202 21.2789 TIMING: 45574000 CPU: 39519.2, 0.00899499/step Wall: 39519.2, 0.00899499/step, 11.0588 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45574000 1875.0564 10519.4580 6844.3849 73.2254 -67718.3147 -701.6703 0.0000 0.0000 21895.9687 -27211.8916 309.4230 -49107.8603 -27043.0231 310.6014 -357.1029 -308.6674 312009.5187 14.6694 14.8472 PRESSURE: 45574500 351.021 76.4975 -102.981 76.4975 835.434 32.9673 -102.981 32.9673 706.742 GPRESSURE: 45574500 561.193 165.519 -73.2998 12.7818 663.568 -12.623 -11.9592 156.553 788.329 PRESSAVG: 45574500 -45.4227 -55.1277 -25.6535 -55.1277 27.6967 28.9521 -25.6535 28.9521 22.0066 GPRESSAVG: 45574500 -44.9062 -53.9186 -26.3621 -53.3459 27.4094 26.8384 -23.9715 28.2432 20.6772 TIMING: 45574500 CPU: 39523.7, 0.00901053/step Wall: 39523.7, 0.00901053/step, 11.0767 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45574500 1864.1670 10398.3195 6815.0365 79.3629 -67913.1887 -441.8820 0.0000 0.0000 21947.0096 -27251.1752 310.1443 -49198.1848 -27075.9768 310.9495 631.0658 671.0301 310392.8430 1.4269 1.0601 LDB: ============= START OF LOAD BALANCING ============== 39529.3 LDB: ============== END OF LOAD BALANCING =============== 39529.3 LDB: =============== DONE WITH MIGRATION ================ 39529.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39529.7 LDB: Largest compute 280 load 0.041051 is 13.6% of average load 0.301768 LDB: Average compute 0.011384 is 3.8% of average load 0.301768 LDB: TIME 39529.7 LOAD: AVG 0.301768 MAX 0.322645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39529.7 LOAD: AVG 0.301768 MAX 0.322645 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39529.7 LOAD: AVG 0.301768 MAX 0.319459 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39529.7 LDB: =============== DONE WITH MIGRATION ================ 39529.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45575000 WRITING COORDINATES TO RESTART FILE AT STEP 45575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45575000 -262.186 -98.8124 369.773 -98.8124 344.004 -99.7113 369.773 -99.7113 -36.3627 GPRESSURE: 45575000 -153.995 207.341 304.616 -124.914 284.912 -245.235 395.746 -37.5857 -72.0084 PRESSAVG: 45575000 17.0438 57.406 -4.74753 57.406 12.2089 -25.5223 -4.74753 -25.5223 -3.48406 GPRESSAVG: 45575000 16.2326 55.3647 -6.07761 55.6202 15.0828 -25.8225 -6.40248 -27.1865 -1.23312 TIMING: 45575000 CPU: 39528.3, 0.00905225/step Wall: 39528.3, 0.00905225/step, 11.1267 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45575000 1863.5718 10374.9026 6845.9675 87.1143 -67790.8210 -691.2100 0.0000 0.0000 22077.5398 -27232.9349 311.9889 -49310.4747 -27070.5454 310.9890 15.1518 19.6361 311328.7633 8.5895 10.0274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45575000 PRESSURE: 45575500 211.651 -288.24 80.9774 -288.24 493.482 52.1741 80.9774 52.1741 74.2589 GPRESSURE: 45575500 352.433 -309.67 175.568 -117.282 427.089 -64.093 -166.48 -74.2666 129.683 PRESSAVG: 45575500 -61.0369 16.5495 -50.9616 16.5495 68.0391 -30.2604 -50.9616 -30.2604 -25.8452 GPRESSAVG: 45575500 -61.3707 16.8864 -51.0167 16.8513 68.3852 -29.5458 -52.4807 -31.3865 -25.6765 TIMING: 45575500 CPU: 39532.8, 0.00899527/step Wall: 39532.8, 0.00899527/step, 11.0554 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45575500 1927.6813 10333.2209 6833.5880 76.4867 -67802.0816 -527.0883 0.0000 0.0000 22122.3901 -27035.8029 312.6227 -49158.1929 -26859.5505 312.0586 259.7975 303.0684 311200.0770 -6.2810 -6.2207 PRESSURE: 45576000 533.509 -4.3117 -214.79 -4.3117 -427.995 -237.354 -214.79 -237.354 -284.98 GPRESSURE: 45576000 545.509 135.117 -134.271 -240.962 -274.977 -222.151 -105.735 -368.513 -381.301 PRESSAVG: 45576000 -0.38913 45.3619 -29.5359 45.3619 45.378 -3.86737 -29.5359 -3.86737 19.0128 GPRESSAVG: 45576000 1.47787 45.8509 -27.7652 44.0752 44.3648 -0.0941335 -30.0699 -7.63372 19.498 TIMING: 45576000 CPU: 39537.3, 0.00903835/step Wall: 39537.3, 0.00903835/step, 11.1071 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45576000 1863.5565 10431.5160 6850.8763 86.5737 -67740.4092 -591.8622 0.0000 0.0000 22015.3053 -27084.4436 311.1094 -49099.7489 -26918.3301 311.1337 -59.8223 -36.9230 311078.6221 21.3339 21.7802 PRESSURE: 45576500 -80.2439 -381.895 14.8056 -381.895 -96.7585 196.658 14.8056 196.658 403.283 GPRESSURE: 45576500 70.8111 -243.077 -192.01 -405.18 -156.677 227.994 161.578 232.986 346.15 PRESSAVG: 45576500 48.6329 14.9582 -76.2583 14.9582 6.80077 24.7802 -76.2583 24.7802 -14.0789 GPRESSAVG: 45576500 48.4344 14.9374 -77.0949 13.9814 7.28731 25.4344 -75.2173 25.1708 -15.2379 TIMING: 45576500 CPU: 39541.8, 0.00902041/step Wall: 39541.8, 0.00902041/step, 11.0838 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45576500 1835.5767 10266.5246 6803.5390 80.9022 -67870.1849 -571.0772 0.0000 0.0000 22068.7972 -27385.9225 311.8653 -49454.7196 -27219.2945 310.6523 75.4268 86.7614 310965.0480 13.7849 13.4946 LDB: ============= START OF LOAD BALANCING ============== 39543.7 LDB: ============== END OF LOAD BALANCING =============== 39543.7 LDB: =============== DONE WITH MIGRATION ================ 39543.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39544.1 LDB: Largest compute 280 load 0.043286 is 14.4% of average load 0.301455 LDB: Average compute 0.011379 is 3.8% of average load 0.301455 LDB: TIME 39544.1 LOAD: AVG 0.301455 MAX 0.329597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39544.1 LOAD: AVG 0.301455 MAX 0.329597 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39544.1 LOAD: AVG 0.301455 MAX 0.319512 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39544.1 LDB: =============== DONE WITH MIGRATION ================ 39544.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45577000 -583.839 307.95 185.835 307.95 -352.003 434.807 185.835 434.807 46.3736 GPRESSURE: 45577000 -447.889 378.521 169.046 56.4215 -351.336 371.22 100.087 277.286 38.6782 PRESSAVG: 45577000 13.9853 79.4987 -15.5225 79.4987 -3.40717 -38.4217 -15.5225 -38.4217 5.995 GPRESSAVG: 45577000 13.8638 83.4466 -14.2893 79.1802 -2.79751 -37.8237 -17.0453 -37.9184 3.69969 TIMING: 45577000 CPU: 39546.3, 0.00896948/step Wall: 39546.3, 0.00896949/step, 11.02 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45577000 1907.2928 10300.8461 6902.5557 92.3919 -67722.2624 -593.9996 0.0000 0.0000 22059.1322 -27054.0433 311.7287 -49113.1755 -26880.0535 310.8898 -296.4896 -253.5155 311200.2634 5.5244 4.9220 PRESSURE: 45577500 -267.675 156.15 -228.457 156.15 56.131 34.1284 -228.457 34.1284 243.306 GPRESSURE: 45577500 -233.758 356.535 -223.621 -105.017 -82.6855 -47.9254 -452.105 15.1288 390.14 PRESSAVG: 45577500 35.0612 94.376 -69.2992 94.376 -56.3411 -57.2116 -69.2992 -57.2116 -6.53545 GPRESSAVG: 45577500 32.1197 93.5763 -69.0966 93.689 -55.8732 -56.7645 -69.429 -55.6501 -5.57354 TIMING: 45577500 CPU: 39550.8, 0.00905213/step Wall: 39550.8, 0.00905213/step, 11.1203 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45577500 1899.2886 10374.9852 6794.6036 74.7150 -67600.8616 -629.1717 0.0000 0.0000 22052.2233 -27034.2175 311.6311 -49086.4408 -26862.3169 311.4295 10.5873 24.5656 311404.6087 -9.2718 -9.7757 PRESSURE: 45578000 -94.923 123.921 -36.994 123.921 349.343 -100.869 -36.994 -100.869 119.966 GPRESSURE: 45578000 -8.08411 18.8152 -129.141 174.409 305.648 -48.3076 -201.858 -236.562 118.331 PRESSAVG: 45578000 16.7708 66.5616 -49.4361 66.5616 -22.6694 -90.2901 -49.4361 -90.2901 -41.4402 GPRESSAVG: 45578000 18.3491 66.8428 -49.8546 65.3899 -22.3279 -88.9164 -48.8462 -90.3049 -42.5327 TIMING: 45578000 CPU: 39555.3, 0.00898109/step Wall: 39555.3, 0.00898109/step, 11.0318 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45578000 1904.3747 10366.9971 6831.9067 90.8200 -67693.2974 -521.0384 0.0000 0.0000 21919.3353 -27100.9020 309.7532 -49020.2373 -26924.5625 312.1610 124.7952 138.6317 311366.0670 -15.7796 -15.5038 LDB: ============= START OF LOAD BALANCING ============== 39558.2 LDB: ============== END OF LOAD BALANCING =============== 39558.2 LDB: =============== DONE WITH MIGRATION ================ 39558.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39558.5 LDB: Largest compute 280 load 0.038294 is 12.7% of average load 0.301517 LDB: Average compute 0.011392 is 3.8% of average load 0.301517 LDB: TIME 39558.5 LOAD: AVG 0.301517 MAX 0.331184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39558.5 LOAD: AVG 0.301517 MAX 0.331184 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39558.5 LOAD: AVG 0.301517 MAX 0.319502 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39558.5 LDB: =============== DONE WITH MIGRATION ================ 39558.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45578500 -99.7518 162.826 318.739 162.826 -203.194 -229.483 318.739 -229.483 -100.958 GPRESSURE: 45578500 -25.2572 182.338 230.939 50.5111 -45.171 -201.695 396.631 -141.444 -220.983 PRESSAVG: 45578500 -40.1853 -5.01781 0.961088 -5.01781 34.9951 1.7119 0.961088 1.7119 28.1764 GPRESSAVG: 45578500 -39.5968 -5.82215 -0.229056 -2.29732 34.7704 1.29337 1.22681 -0.0614466 28.0334 TIMING: 45578500 CPU: 39559.8, 0.00900433/step Wall: 39559.8, 0.00900433/step, 11.0591 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45578500 1907.2818 10302.7936 6845.5161 87.0322 -67939.2677 -583.0000 0.0000 0.0000 21931.8239 -27447.8200 309.9297 -49379.6439 -27284.3108 309.7415 -134.6346 -97.1370 310304.9923 7.6621 7.7357 PRESSURE: 45579000 588.507 -152.506 -70.241 -152.506 270.879 190.705 -70.241 190.705 35.4546 GPRESSURE: 45579000 345.3 -307.124 81.6804 -151.595 357.902 19.8536 -161.64 165.141 217.208 PRESSAVG: 45579000 2.28261 -56.5265 -49.1903 -56.5265 93.5478 33.4829 -49.1903 33.4829 -25.0085 GPRESSAVG: 45579000 0.853517 -56.9936 -47.5576 -56.9915 94.0727 33.6672 -47.6488 33.6603 -25.5394 TIMING: 45579000 CPU: 39564.3, 0.00898718/step Wall: 39564.3, 0.00898718/step, 11.0368 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45579000 1846.4716 10157.9255 6819.5716 87.4032 -68131.5994 -493.6818 0.0000 0.0000 21905.6106 -27808.2985 309.5592 -49713.9092 -27635.5412 308.5707 298.2805 306.8034 309959.9711 23.6073 23.1289 PRESSURE: 45579500 187.92 -178.552 -50.2214 -178.552 -157.39 548.53 -50.2214 548.53 537.681 GPRESSURE: 45579500 171.381 -208.297 -38.4391 -199.969 -130.87 616.263 20.3133 465.676 592.618 PRESSAVG: 45579500 -83.5305 -24.9946 9.88676 -24.9946 39.398 -5.0059 9.88676 -5.0059 -1.50825 GPRESSAVG: 45579500 -83.6681 -23.688 10.0433 -24.4671 39.2339 -6.01233 9.46054 -8.19212 -1.04243 TIMING: 45579500 CPU: 39568.8, 0.0089617/step Wall: 39568.8, 0.0089617/step, 11.0042 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45579500 1861.2504 10468.5278 6825.6364 83.6088 -67777.1561 -571.8824 0.0000 0.0000 21719.0779 -27390.9373 306.9233 -49110.0152 -27228.0521 308.2779 189.4039 211.0431 309392.7798 -15.2136 -15.1589 LDB: ============= START OF LOAD BALANCING ============== 39572.5 LDB: ============== END OF LOAD BALANCING =============== 39572.5 LDB: =============== DONE WITH MIGRATION ================ 39572.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39572.9 LDB: Largest compute 280 load 0.041442 is 13.7% of average load 0.302605 LDB: Average compute 0.011417 is 3.8% of average load 0.302605 LDB: TIME 39572.9 LOAD: AVG 0.302605 MAX 0.33197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39572.9 LOAD: AVG 0.302605 MAX 0.33197 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39572.9 LOAD: AVG 0.302605 MAX 0.320738 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39572.9 LDB: =============== DONE WITH MIGRATION ================ 39572.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45580000 WRITING COORDINATES TO RESTART FILE AT STEP 45580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45580000 -108.041 331.223 -79.1551 331.223 426.289 315.029 -79.1551 315.029 977.639 GPRESSURE: 45580000 49.0327 213.151 43.9782 269.386 377.789 372.982 35.2633 425.524 833.632 PRESSAVG: 45580000 -27.9578 -63.2801 -23.2623 -63.2801 10.2607 49.5419 -23.2623 49.5419 8.78236 GPRESSAVG: 45580000 -29.742 -63.9411 -21.8021 -64.9179 11.2883 51.681 -22.2862 51.4754 8.50864 TIMING: 45580000 CPU: 39573.3, 0.00904076/step Wall: 39573.3, 0.00904076/step, 11.1 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45580000 1795.7883 10339.7193 6830.5714 88.9281 -67715.4383 -686.2829 0.0000 0.0000 21965.8066 -27380.9075 310.4099 -49346.7141 -27214.7745 309.1953 431.9621 420.1513 310287.3487 -2.9716 -3.3150 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45580000 PRESSURE: 45580500 13.1065 -91.5251 176.662 -91.5251 42.8057 -134.183 176.662 -134.183 214.754 GPRESSURE: 45580500 59.9542 -69.4266 280.426 -18.7456 -11.4795 259.244 54.207 -202.177 166.782 PRESSAVG: 45580500 -56.5765 -36.616 30.2814 -36.616 33.5502 -50.2856 30.2814 -50.2856 31.6011 GPRESSAVG: 45580500 -56.9931 -37.026 29.2327 -37.0396 30.2209 -50.5843 30.7533 -51.0626 31.1549 TIMING: 45580500 CPU: 39577.8, 0.0089562/step Wall: 39577.8, 0.0089562/step, 10.995 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45580500 1855.1370 10359.7730 6846.3991 79.6666 -67900.4669 -518.4555 0.0000 0.0000 21790.5326 -27487.4139 307.9330 -49277.9465 -27321.4730 309.7406 90.2220 71.7524 309498.0108 2.8582 1.4609 PRESSURE: 45581000 363.684 -182.936 234.907 -182.936 175.692 66.6255 234.907 66.6255 632.699 GPRESSURE: 45581000 484.89 -94.1405 222.98 -57.2102 126.633 -30.8967 113.719 166.368 628.081 PRESSAVG: 45581000 7.26221 -51.0512 -33.4877 -51.0512 -37.2128 -17.484 -33.4877 -17.484 12.1525 GPRESSAVG: 45581000 8.13751 -51.1852 -32.0796 -49.7656 -39.1153 -18.5971 -35.0649 -16.0873 12.5142 TIMING: 45581000 CPU: 39582.2, 0.00888726/step Wall: 39582.2, 0.00888726/step, 10.9091 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45581000 1819.6105 10265.1021 6844.2814 77.0557 -67753.3648 -518.5577 0.0000 0.0000 22039.6173 -27226.2555 311.4530 -49265.8728 -27053.6375 309.3759 390.6918 413.2015 310854.8608 -5.9327 -6.1545 LDB: ============= START OF LOAD BALANCING ============== 39586.8 LDB: ============== END OF LOAD BALANCING =============== 39586.8 LDB: =============== DONE WITH MIGRATION ================ 39586.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39587.2 LDB: Largest compute 280 load 0.040588 is 13.5% of average load 0.301449 LDB: Average compute 0.011386 is 3.8% of average load 0.301449 LDB: TIME 39587.2 LOAD: AVG 0.301449 MAX 0.330335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39587.2 LOAD: AVG 0.301449 MAX 0.330335 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39587.2 LOAD: AVG 0.301449 MAX 0.319316 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39587.2 LDB: =============== DONE WITH MIGRATION ================ 39587.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45581500 424.367 -43.0975 538.489 -43.0975 -33.4075 58.4368 538.489 58.4368 427.045 GPRESSURE: 45581500 489.158 -85.6864 541.872 -89.9707 149.101 -27.0036 218.234 188.039 272.67 PRESSAVG: 45581500 -27.7247 22.35 -39.3342 22.35 5.6103 26.9384 -39.3342 26.9384 36.5969 GPRESSAVG: 45581500 -26.3076 23.1519 -40.4502 23.7683 6.4175 26.3938 -40.1919 27.5473 34.2417 TIMING: 45581500 CPU: 39586.7, 0.00894542/step Wall: 39586.7, 0.00894542/step, 10.9793 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45581500 1877.5019 10269.3920 6850.9807 91.3359 -67957.8634 -624.5579 0.0000 0.0000 21842.3490 -27650.8618 308.6653 -49493.2108 -27484.4692 310.2607 272.6682 303.6430 309792.4704 4.8275 4.7839 PRESSURE: 45582000 -5.3114 167.187 24.308 167.187 -572.23 -311.933 24.308 -311.933 -153.981 GPRESSURE: 45582000 -98.843 37.1689 -39.5032 -19.5466 -497.081 -217.621 70.0584 -204.036 -116.304 PRESSAVG: 45582000 -36.2965 21.4636 38.1237 21.4636 43.1389 21.4955 38.1237 21.4955 15.0272 GPRESSAVG: 45582000 -36.7526 21.711 38.8756 22.0327 44.4999 21.503 39.0525 21.2892 16.4807 TIMING: 45582000 CPU: 39591.2, 0.00899527/step Wall: 39591.2, 0.00899527/step, 11.0392 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45582000 1926.7057 10323.3218 6836.5872 73.5254 -68149.0795 -353.2759 0.0000 0.0000 21850.3162 -27491.8992 308.7779 -49342.2154 -27316.4431 309.3747 -243.8407 -237.4092 310814.1777 7.2899 8.0760 PRESSURE: 45582500 -319.054 216.713 -316.689 216.713 -308.96 164.146 -316.689 164.146 -230.196 GPRESSURE: 45582500 -310.794 27.7611 -382.664 299.199 -264.661 173.312 -229.161 170.354 -228.339 PRESSAVG: 45582500 -38.9239 68.2703 -27.5152 68.2703 13.1997 23.3387 -27.5152 23.3387 -6.81861 GPRESSAVG: 45582500 -38.9179 65.9133 -29.1378 68.7326 13.0328 22.8823 -25.1084 23.4034 -6.69926 TIMING: 45582500 CPU: 39595.7, 0.00900521/step Wall: 39595.7, 0.00900521/step, 11.0501 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45582500 1880.9759 10413.8703 6796.5520 87.5750 -67550.1446 -765.7182 0.0000 0.0000 21758.6777 -27378.2119 307.4829 -49136.8896 -27206.7774 308.8383 -286.0697 -267.9313 311270.2156 -10.8476 -10.8615 LDB: ============= START OF LOAD BALANCING ============== 39601.2 LDB: ============== END OF LOAD BALANCING =============== 39601.2 LDB: =============== DONE WITH MIGRATION ================ 39601.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39601.6 LDB: Largest compute 280 load 0.040443 is 13.4% of average load 0.302188 LDB: Average compute 0.011396 is 3.8% of average load 0.302188 LDB: TIME 39601.6 LOAD: AVG 0.302188 MAX 0.341844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39601.6 LOAD: AVG 0.302188 MAX 0.341844 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39601.6 LOAD: AVG 0.302188 MAX 0.320302 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39601.6 LDB: =============== DONE WITH MIGRATION ================ 39601.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45583000 -268.494 197.816 -130.98 197.816 -813.745 627.138 -130.98 627.138 -344.754 GPRESSURE: 45583000 -190.181 109.596 -159.974 275.715 -888.509 598.17 181.521 591.889 -335.965 PRESSAVG: 45583000 -18.4631 26.8452 17.4128 26.8452 38.1971 41.7321 17.4128 41.7321 9.32809 GPRESSAVG: 45583000 -17.6418 26.9339 17.9941 25.6124 38.2317 42.6617 16.9011 40.525 10.1024 TIMING: 45583000 CPU: 39600.2, 0.00900053/step Wall: 39600.2, 0.00900053/step, 11.0432 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45583000 1855.1808 10487.3701 6860.5814 77.9065 -67683.6819 -910.1120 0.0000 0.0000 22038.9719 -27273.7833 311.4438 -49312.7551 -27107.2142 309.7874 -475.6644 -471.5516 311460.2522 9.6874 10.2308 PRESSURE: 45583500 -304.594 -162.626 76.4865 -162.626 -793.736 1.5521 76.4865 1.5521 -81.1153 GPRESSURE: 45583500 -216.261 -219.267 276.461 -100.659 -740.755 -60.9812 215.424 36.0243 -120.12 PRESSAVG: 45583500 -0.34722 -2.50847 15.9301 -2.50847 -52.2535 18.2587 15.9301 18.2587 -6.65747 GPRESSAVG: 45583500 -1.62588 -3.99741 13.5337 -1.55079 -51.4687 18.7204 15.6711 17.4101 -5.55283 TIMING: 45583500 CPU: 39604.6, 0.00888227/step Wall: 39604.6, 0.00888227/step, 10.8968 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45583500 1938.3912 10292.9890 6861.8174 90.7469 -67504.0813 -832.9405 0.0000 0.0000 22047.5603 -27105.5170 311.5652 -49153.0774 -26930.1204 311.2758 -393.1482 -359.0454 311324.3378 -19.7527 -19.5491 PRESSURE: 45584000 29.9141 -0.964094 -239.6 -0.964094 370.067 -157.841 -239.6 -157.841 163.121 GPRESSURE: 45584000 179.219 124.938 -155.182 -43.32 493.337 -138.522 -304.039 -38.5197 -66.1577 PRESSAVG: 45584000 49.8398 12.6609 -31.7354 12.6609 -52.5509 11.3057 -31.7354 11.3057 -23.0843 GPRESSAVG: 45584000 51.2056 12.0028 -30.4986 12.3418 -52.5697 9.92804 -29.8348 11.1349 -20.8496 TIMING: 45584000 CPU: 39609.1, 0.00896551/step Wall: 39609.1, 0.00896551/step, 10.9977 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45584000 1876.7495 10448.9301 6866.1517 74.2549 -67686.1562 -685.9571 0.0000 0.0000 22077.5385 -27028.4887 311.9888 -49106.0272 -26845.5002 311.3428 187.7007 202.1327 311123.0655 -8.5985 -7.4046 PRESSURE: 45584500 -669.301 -93.1037 268.584 -93.1037 -591.83 -242.55 268.584 -242.55 -15.3815 GPRESSURE: 45584500 -513.803 -17.1441 205.41 66.4482 -639.907 -187.752 349.862 -282.23 -112.967 PRESSAVG: 45584500 9.26345 -24.9607 -57.4476 -24.9607 29.9096 -34.7947 -57.4476 -34.7947 17.2619 GPRESSAVG: 45584500 9.08253 -25.2304 -54.5306 -24.6373 29.7213 -34.3903 -56.4869 -35.1875 17.1443 TIMING: 45584500 CPU: 39613.6, 0.0089628/step Wall: 39613.6, 0.0089628/step, 10.9931 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45584500 1872.9887 10449.8024 6876.3459 81.2691 -67681.9429 -760.6773 0.0000 0.0000 21951.6187 -27210.5953 310.2094 -49162.2140 -27044.4392 310.7214 -425.5041 -422.2255 311390.5843 18.8116 18.6494 LDB: ============= START OF LOAD BALANCING ============== 39615.5 LDB: ============== END OF LOAD BALANCING =============== 39615.5 LDB: =============== DONE WITH MIGRATION ================ 39615.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39615.9 LDB: Largest compute 2548 load 0.037801 is 12.5% of average load 0.302324 LDB: Average compute 0.011389 is 3.8% of average load 0.302324 LDB: TIME 39615.9 LOAD: AVG 0.302324 MAX 0.325008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39615.9 LOAD: AVG 0.302324 MAX 0.325008 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39615.9 LOAD: AVG 0.302324 MAX 0.320316 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39615.9 LDB: =============== DONE WITH MIGRATION ================ 39615.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45585000 WRITING COORDINATES TO RESTART FILE AT STEP 45585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45585000 -113.377 -116.263 -25.5042 -116.263 -259.876 -46.5464 -25.5042 -46.5464 435.578 GPRESSURE: 45585000 -152.13 -191.197 -29.6149 -26.4562 -126.673 -38.4804 -94.457 208.614 415.508 PRESSAVG: 45585000 10.8737 41.8051 18.872 41.8051 -26.201 -20.2094 18.872 -20.2094 5.64865 GPRESSAVG: 45585000 11.1135 39.2911 18.0276 41.8945 -25.2329 -21.9515 20.3477 -19.0781 6.2307 TIMING: 45585000 CPU: 39618.1, 0.00897591/step Wall: 39618.1, 0.00897591/step, 11.008 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45585000 1869.2227 10307.6891 6826.2918 86.3867 -67769.7061 -626.4078 0.0000 0.0000 21848.3987 -27458.1249 308.7508 -49306.5236 -27295.2884 310.2512 20.7749 45.5682 310959.0694 -3.2262 -2.6295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45585000 WRITING VELOCITIES TO RESTART FILE AT STEP 45585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45585500 -346.616 24.3916 -159.851 24.3916 -416.298 103.288 -159.851 103.288 -370.239 GPRESSURE: 45585500 -367.976 138.636 -297.389 281.899 -312.903 85.7764 123.829 253.562 -349.752 PRESSAVG: 45585500 49.2682 10.7373 -0.830878 10.7373 -17.5311 7.75023 -0.830878 7.75023 -22.4761 GPRESSAVG: 45585500 49.6013 11.3697 -0.307577 9.60476 -17.8858 7.67922 -2.72268 7.03461 -21.7998 TIMING: 45585500 CPU: 39622.7, 0.00914826/step Wall: 39622.7, 0.00914825/step, 11.218 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45585500 1859.4218 10381.0275 6840.7345 86.6083 -67492.9518 -827.0799 0.0000 0.0000 21991.3783 -27160.8613 310.7713 -49152.2397 -26999.0481 309.2788 -377.7177 -343.5438 309675.1925 3.0870 3.3052 PRESSURE: 45586000 472.367 43.392 84.8987 43.392 -291.962 -36.7547 84.8987 -36.7547 -263.03 GPRESSURE: 45586000 342.525 -49.9261 1.909 -149.651 -115.001 -58.5169 69.9519 -111.354 -285.874 PRESSAVG: 45586000 -7.94218 44.611 38.3306 44.611 17.374 3.39352 38.3306 3.39352 18.2958 GPRESSAVG: 45586000 -8.65424 43.6842 36.4987 45.6481 17.5914 2.84311 39.5313 3.87029 18.3588 TIMING: 45586000 CPU: 39627.2, 0.00897645/step Wall: 39627.2, 0.00897646/step, 11.0061 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45586000 1860.2829 10472.1032 6825.2903 76.6987 -67748.1324 -702.8831 0.0000 0.0000 21946.4056 -27270.2349 310.1357 -49216.6405 -27091.5573 311.4722 -27.5416 -19.4500 310933.5671 9.2425 9.0986 LDB: ============= START OF LOAD BALANCING ============== 39630 LDB: ============== END OF LOAD BALANCING =============== 39630 LDB: =============== DONE WITH MIGRATION ================ 39630 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39630.4 LDB: Largest compute 2534 load 0.040939 is 13.5% of average load 0.302191 LDB: Average compute 0.011381 is 3.8% of average load 0.302191 LDB: TIME 39630.4 LOAD: AVG 0.302191 MAX 0.326842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39630.4 LOAD: AVG 0.302191 MAX 0.326842 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39630.4 LOAD: AVG 0.302191 MAX 0.31963 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39630.4 LDB: =============== DONE WITH MIGRATION ================ 39630.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45586500 -107.504 -81.2823 72.7592 -81.2823 -91.72 297.088 72.7592 297.088 317.974 GPRESSURE: 45586500 -157.163 76.1871 145.478 18.358 79.1325 331.981 -57.0277 140.115 298.941 PRESSAVG: 45586500 -13.1502 3.33913 -22.3543 3.33913 26.1083 13.7334 -22.3543 13.7334 2.55724 GPRESSAVG: 45586500 -10.8789 2.88745 -20.3194 0.503922 26.3325 12.8096 -22.2385 13.8462 1.57863 TIMING: 45586500 CPU: 39631.7, 0.00900184/step Wall: 39631.7, 0.00900184/step, 11.036 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45586500 1883.2836 10321.3631 6774.5031 72.9006 -67716.2178 -548.6316 0.0000 0.0000 21956.4402 -27256.3587 310.2775 -49212.7990 -27093.9355 309.9588 39.5834 73.6368 311505.3591 5.1718 5.6774 PRESSURE: 45587000 260.665 -109.393 -44.915 -109.393 570.789 259.36 -44.915 259.36 249.835 GPRESSURE: 45587000 299.374 -194.143 79.7617 -26.4169 458.244 223.698 -87.4898 9.60929 405.745 PRESSAVG: 45587000 -0.680751 55.5381 -41.8062 55.5381 -3.09606 46.2411 -41.8062 46.2411 10.4969 GPRESSAVG: 45587000 -0.554495 55.5905 -40.1147 56.1969 -1.66358 45.4179 -40.1803 47.7693 10.1033 TIMING: 45587000 CPU: 39636.1, 0.00899325/step Wall: 39636.1, 0.00899325/step, 11.0242 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45587000 1778.9684 10344.8325 6800.9225 82.4546 -67973.5451 -584.3732 0.0000 0.0000 22092.7735 -27457.9669 312.2041 -49550.7404 -27283.9105 309.2629 360.4296 387.7876 310024.5519 2.2400 2.6284 PRESSURE: 45587500 730.104 -132.886 198.614 -132.886 -186.109 -301.387 198.614 -301.387 218.341 GPRESSURE: 45587500 729.577 -123.708 93.9144 63.3586 127.933 -271.612 215.137 -121.886 17.0568 PRESSAVG: 45587500 -4.87307 101.6 60.2764 101.6 38.3085 -13.8973 60.2764 -13.8973 0.880065 GPRESSAVG: 45587500 -2.38779 101.682 59.5471 101.39 37.2284 -12.5658 59.1578 -15.0248 0.964685 TIMING: 45587500 CPU: 39640.7, 0.00902222/step Wall: 39640.7, 0.00902221/step, 11.0585 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45587500 1914.3166 10435.7283 6791.1227 99.1817 -67934.2128 -421.1164 0.0000 0.0000 22014.6324 -27100.3475 311.0999 -49114.9799 -26933.0374 310.8399 254.1119 291.5221 309491.5990 11.4385 11.9351 LDB: ============= START OF LOAD BALANCING ============== 39644.4 LDB: ============== END OF LOAD BALANCING =============== 39644.4 LDB: =============== DONE WITH MIGRATION ================ 39644.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39644.8 LDB: Largest compute 114 load 0.037065 is 12.3% of average load 0.301377 LDB: Average compute 0.011364 is 3.8% of average load 0.301377 LDB: TIME 39644.8 LOAD: AVG 0.301377 MAX 0.321627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39644.8 LOAD: AVG 0.301377 MAX 0.321627 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39644.8 LOAD: AVG 0.301377 MAX 0.318993 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39644.8 LDB: =============== DONE WITH MIGRATION ================ 39644.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45588000 -48.5668 150.248 -360.937 150.248 284.578 3.32387 -360.937 3.32387 111.135 GPRESSURE: 45588000 -0.978924 28.5934 -560.277 -49.8635 305.097 -81.6729 -390.831 32.2118 129.213 PRESSAVG: 45588000 45.0328 66.4587 -14.9816 66.4587 -29.2211 -10.4753 -14.9816 -10.4753 -36.5184 GPRESSAVG: 45588000 44.3088 64.8416 -17.2713 65.186 -29.8354 -11.2179 -14.0531 -11.2022 -34.552 TIMING: 45588000 CPU: 39645.2, 0.00906758/step Wall: 39645.2, 0.00906758/step, 11.1128 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45588000 1882.0098 10444.5958 6813.1203 85.6039 -67776.9867 -653.2429 0.0000 0.0000 21747.1860 -27457.7138 307.3205 -49204.8998 -27283.3034 310.2040 115.7155 144.4437 311701.0782 -6.9022 -6.6929 PRESSURE: 45588500 923.771 211.596 60.4971 211.596 263.274 -148.338 60.4971 -148.338 149.5 GPRESSURE: 45588500 940.041 140.535 5.06571 48.4694 295.665 -154.73 -42.8964 -294.099 102.858 PRESSAVG: 45588500 -24.1379 35.069 -31.6012 35.069 73.1489 -63.7727 -31.6012 -63.7727 13.757 GPRESSAVG: 45588500 -23.3308 33.4004 -31.7163 36.1821 76.4311 -63.451 -31.9777 -64.1662 11.1304 TIMING: 45588500 CPU: 39649.8, 0.00914793/step Wall: 39649.8, 0.00914793/step, 11.21 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45588500 1890.3892 10327.6355 6814.0867 89.5870 -67863.0518 -619.4839 0.0000 0.0000 21651.6551 -27709.1821 305.9705 -49360.8372 -27538.6799 307.5131 445.5149 446.1878 309464.6986 20.9227 21.4103 PRESSURE: 45589000 -208.57 291.068 -478.577 291.068 -379.904 77.4839 -478.577 77.4839 -28.2753 GPRESSURE: 45589000 -79.3674 271.966 -528.256 242.314 -366.814 197.364 -372.716 -35.1297 -72.2884 PRESSAVG: 45589000 -16.7779 19.943 -67.1147 19.943 -11.1991 -62.1393 -67.1147 -62.1393 12.463 GPRESSAVG: 45589000 -17.0978 21.7959 -65.1896 20.0898 -12.0701 -61.6676 -68.8293 -60.4153 15.1835 TIMING: 45589000 CPU: 39654.3, 0.00905561/step Wall: 39654.3, 0.00905561/step, 11.0956 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45589000 1921.3764 10449.4227 6858.2385 86.2203 -67811.6941 -630.5024 0.0000 0.0000 21606.4650 -27520.4737 305.3319 -49126.9387 -27343.7297 308.3750 -205.5833 -172.8231 310357.3395 -5.1713 -4.6615 LDB: ============= START OF LOAD BALANCING ============== 39659 LDB: ============== END OF LOAD BALANCING =============== 39659 LDB: =============== DONE WITH MIGRATION ================ 39659 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39659.3 LDB: Largest compute 116 load 0.038516 is 12.8% of average load 0.301561 LDB: Average compute 0.011388 is 3.8% of average load 0.301561 LDB: TIME 39659.3 LOAD: AVG 0.301561 MAX 0.325229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39659.3 LOAD: AVG 0.301561 MAX 0.325229 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39659.3 LOAD: AVG 0.301561 MAX 0.318998 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39659.3 LDB: =============== DONE WITH MIGRATION ================ 39659.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45589500 -91.384 132.655 57.1311 132.655 621.705 -88.8326 57.1311 -88.8326 824.253 GPRESSURE: 45589500 16.7302 195.127 18.3762 181.186 689.022 -77.4936 26.343 50.6606 748.938 PRESSAVG: 45589500 24.6599 71.26 6.18345 71.26 -7.94687 -14.7209 6.18345 -14.7209 -16.403 GPRESSAVG: 45589500 26.5062 70.6951 3.64328 72.3042 -7.33454 -17.0639 6.68446 -11.4549 -17.5478 TIMING: 45589500 CPU: 39658.8, 0.00907742/step Wall: 39658.8, 0.00907742/step, 11.1211 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45589500 1878.8609 10346.9122 6798.2064 79.8271 -68026.9155 -454.1800 0.0000 0.0000 21861.3822 -27515.9067 308.9342 -49377.2888 -27342.5191 308.5868 451.5245 484.8965 309451.8059 0.1034 0.5413 WRITING COORDINATES TO DCD FILE AT STEP 45590000 WRITING COORDINATES TO RESTART FILE AT STEP 45590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45590000 -79.3886 101.105 128.542 101.105 -399.706 -43.2749 128.542 -43.2749 59.4244 GPRESSURE: 45590000 -34.8158 -114.481 135.285 -231.863 -334.459 58.7071 171.386 -75.5573 -43.5556 PRESSAVG: 45590000 -39.5513 41.174 7.7982 41.174 37.985 -57.2245 7.7982 -57.2245 7.95776 GPRESSAVG: 45590000 -39.7108 38.0826 6.42866 38.4308 37.4616 -56.4836 8.97784 -58.0403 9.07945 TIMING: 45590000 CPU: 39663.3, 0.00898823/step Wall: 39663.3, 0.00898823/step, 11.0106 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45590000 1796.9215 10311.9157 6800.7702 83.9386 -67456.2696 -715.8465 0.0000 0.0000 21935.0765 -27243.4936 309.9756 -49178.5701 -27068.5897 309.3810 -139.8900 -137.6102 311574.9575 2.1305 2.2767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45590000 PRESSURE: 45590500 168.819 181.003 238.912 181.003 380.913 -6.0959 238.912 -6.0959 78.4527 GPRESSURE: 45590500 98.4323 6.3596 193.918 315.609 482.45 -57.8642 204.947 -28.7201 117.62 PRESSAVG: 45590500 -22.1163 -6.73124 55.4292 -6.73124 10.0024 -25.6463 55.4292 -25.6463 7.62134 GPRESSAVG: 45590500 -21.8452 -4.15427 54.5593 -7.34288 11.7618 -26.1247 54.899 -23.851 8.78553 TIMING: 45590500 CPU: 39667.8, 0.00898708/step Wall: 39667.8, 0.00898708/step, 11.0079 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45590500 1864.0223 10320.3431 6827.7551 83.5297 -68173.5898 -370.2968 0.0000 0.0000 21963.6544 -27484.5819 310.3795 -49448.2364 -27317.6075 309.5428 209.3949 232.8341 310666.6300 -1.4975 -0.4326 LDB: ============= START OF LOAD BALANCING ============== 39673.4 LDB: ============== END OF LOAD BALANCING =============== 39673.4 LDB: =============== DONE WITH MIGRATION ================ 39673.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39673.7 LDB: Largest compute 280 load 0.038056 is 12.6% of average load 0.302686 LDB: Average compute 0.011391 is 3.8% of average load 0.302686 LDB: TIME 39673.7 LOAD: AVG 0.302686 MAX 0.332688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39673.7 LOAD: AVG 0.302686 MAX 0.332688 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39673.7 LOAD: AVG 0.302686 MAX 0.31966 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39673.7 LDB: =============== DONE WITH MIGRATION ================ 39673.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45591000 279.32 -30.8566 -84.5265 -30.8566 -217.733 -61.4134 -84.5265 -61.4134 -587.559 GPRESSURE: 45591000 129.306 58.9898 -101.756 -19.1546 -67.5687 -2.88604 133.132 -71.3509 -535.473 PRESSAVG: 45591000 -17.0137 -65.2754 79.8985 -65.2754 37.3109 -4.76137 79.8985 -4.76137 -35.1123 GPRESSAVG: 45591000 -17.7345 -66.1921 80.4163 -65.0892 38.2454 -4.73002 80.8974 -4.73735 -36.0867 TIMING: 45591000 CPU: 39672.3, 0.00901664/step Wall: 39672.3, 0.00901664/step, 11.0429 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45591000 1895.9682 10357.6181 6841.8710 87.0712 -67563.7826 -832.4602 0.0000 0.0000 21748.5831 -27465.1311 307.3402 -49213.7143 -27295.3035 308.6982 -175.3238 -157.9118 310324.8772 -4.9384 -5.1919 PRESSURE: 45591500 648.929 -109.316 -289.266 -109.316 348.999 -11.6722 -289.266 -11.6722 112.458 GPRESSURE: 45591500 612.896 59.6851 -143.776 -119.986 344.065 32.7223 -65.1252 128.46 192.904 PRESSAVG: 45591500 -20.3255 -66.1163 14.5867 -66.1163 32.657 -6.88098 14.5867 -6.88098 -27.1689 GPRESSAVG: 45591500 -18.1027 -65.6254 13.1045 -66.6448 33.3038 -6.8032 16.0235 -8.15115 -27.7554 TIMING: 45591500 CPU: 39676.8, 0.00895623/step Wall: 39676.8, 0.00895623/step, 10.9676 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45591500 1867.4984 10386.5959 6801.0400 67.6595 -67770.4487 -516.2754 0.0000 0.0000 21780.1552 -27383.7752 307.7864 -49163.9303 -27210.2565 309.4755 370.1284 383.2885 309829.7790 -4.9458 -4.1848 PRESSURE: 45592000 144.364 607.076 -222.298 607.076 897.157 -203.878 -222.298 -203.878 353.73 GPRESSURE: 45592000 222.651 373.613 -131.786 691.705 873.144 -272.235 -90.5811 -233.561 368.494 PRESSAVG: 45592000 16.2269 38.1791 4.59577 38.1791 -14.9573 64.3357 4.59577 64.3357 0.450876 GPRESSAVG: 45592000 16.6141 38.695 4.22079 39.1365 -15.8435 62.7798 4.54927 65.7471 -0.576348 TIMING: 45592000 CPU: 39681.3, 0.00902202/step Wall: 39681.3, 0.00902202/step, 11.047 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45592000 1836.1162 10442.8403 6808.9427 77.4947 -67879.2666 -496.3426 0.0000 0.0000 22064.1253 -27146.0900 311.7993 -49210.2153 -26969.3082 310.0738 465.0837 488.0964 311059.2660 0.5735 0.0648 PRESSURE: 45592500 710.734 133.766 -141.231 133.766 25.7561 190.577 -141.231 190.577 186.008 GPRESSURE: 45592500 596.666 43.2537 -111.796 -116.57 145.779 233.702 -84.5895 334.352 194.41 PRESSAVG: 45592500 -47.8829 -0.981798 -37.6007 -0.981798 63.5634 27.5017 -37.6007 27.5017 23.4899 GPRESSAVG: 45592500 -46.5928 -2.60272 -37.5034 -0.22931 64.4449 27.7372 -38.4096 26.881 24.0331 TIMING: 45592500 CPU: 39685.8, 0.00903423/step Wall: 39685.8, 0.00903423/step, 11.0607 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45592500 1878.4427 10422.9884 6824.9772 78.0639 -67840.3870 -617.6888 0.0000 0.0000 22005.2777 -27248.3259 310.9677 -49253.6036 -27079.6665 309.8447 307.4994 312.2850 309489.1012 13.0568 13.9617 LDB: ============= START OF LOAD BALANCING ============== 39687.8 LDB: ============== END OF LOAD BALANCING =============== 39687.8 LDB: =============== DONE WITH MIGRATION ================ 39687.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39688.1 LDB: Largest compute 2548 load 0.039739 is 13.2% of average load 0.301372 LDB: Average compute 0.011412 is 3.8% of average load 0.301372 LDB: TIME 39688.1 LOAD: AVG 0.301372 MAX 0.32374 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39688.2 LOAD: AVG 0.301372 MAX 0.32374 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39688.2 LOAD: AVG 0.301372 MAX 0.31921 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39688.2 LDB: =============== DONE WITH MIGRATION ================ 39688.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45593000 -720.896 181.538 164.609 181.538 -91.5557 246.761 164.609 246.761 363.793 GPRESSURE: 45593000 -781.659 188.573 151.693 -0.342659 116.271 326.248 252.433 311.81 286.061 PRESSAVG: 45593000 58.4495 -64.286 -8.09696 -64.286 -50.6742 40.6713 -8.09696 40.6713 -20.3381 GPRESSAVG: 45593000 57.0978 -66.6245 -7.64422 -65.2554 -50.6062 42.0331 -8.51085 37.6039 -19.5626 TIMING: 45593000 CPU: 39690.3, 0.00895089/step Wall: 39690.3, 0.00895089/step, 10.9574 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45593000 1928.8695 10338.2254 6825.1269 79.9310 -67694.2856 -728.5801 0.0000 0.0000 21959.7288 -27290.9842 310.3240 -49250.7129 -27125.7819 310.7593 -149.5528 -126.4425 309810.6663 -4.1876 -4.3570 PRESSURE: 45593500 -103.714 -138.843 -48.8224 -138.843 15.0818 267.891 -48.8224 267.891 -43.3548 GPRESSURE: 45593500 18.9921 -216.814 -202.087 -118.205 -55.7583 307.88 -189.569 209.382 -89.3204 PRESSAVG: 45593500 23.7348 -69.2612 8.2014 -69.2612 -21.185 22.0013 8.2014 22.0013 -26.6031 GPRESSAVG: 45593500 23.3719 -68.8227 7.48992 -69.1951 -20.2212 21.5343 8.64739 23.1134 -25.6399 TIMING: 45593500 CPU: 39694.8, 0.00890183/step Wall: 39694.8, 0.00890183/step, 10.8961 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45593500 1836.9562 10286.0678 6805.9150 84.0191 -67818.7494 -489.9621 0.0000 0.0000 21860.5298 -27435.2237 308.9222 -49295.7535 -27266.1676 309.0887 -43.9957 -42.0289 311257.3118 -8.0178 -7.4964 PRESSURE: 45594000 317.09 258.813 127.307 258.813 102.131 -48.3596 127.307 -48.3596 176.135 GPRESSURE: 45594000 171.363 221.431 319.017 172.279 109.176 -60.8397 222.678 -68.3794 360.268 PRESSAVG: 45594000 20.7546 -19.3757 -25.5206 -19.3757 -13.8732 9.17819 -25.5206 9.17819 45.3647 GPRESSAVG: 45594000 21.4409 -20.3755 -25.4285 -18.6729 -11.5307 9.41756 -26.0047 11.8964 46.0561 TIMING: 45594000 CPU: 39699.3, 0.00897569/step Wall: 39699.3, 0.0089757/step, 10.9853 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45594000 1827.3720 10296.2348 6820.6065 82.5509 -67924.6202 -544.5521 0.0000 0.0000 21869.0238 -27573.3844 309.0422 -49442.4081 -27403.5980 308.0884 198.4518 213.6023 310602.4893 17.4154 18.6554 LDB: ============= START OF LOAD BALANCING ============== 39702.1 LDB: ============== END OF LOAD BALANCING =============== 39702.1 LDB: =============== DONE WITH MIGRATION ================ 39702.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39702.5 LDB: Largest compute 280 load 0.037693 is 12.5% of average load 0.302404 LDB: Average compute 0.011398 is 3.8% of average load 0.302404 LDB: TIME 39702.5 LOAD: AVG 0.302404 MAX 0.329678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39702.5 LOAD: AVG 0.302404 MAX 0.329678 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39702.5 LOAD: AVG 0.302404 MAX 0.319571 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39702.5 LDB: =============== DONE WITH MIGRATION ================ 39702.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45594500 529.502 31.7676 -168.04 31.7676 358.024 -511.302 -168.04 -511.302 149.571 GPRESSURE: 45594500 549.865 57.9997 -156.964 109.805 318.379 -635.926 -55.3052 -270.046 227.256 PRESSAVG: 45594500 -58.8035 5.96954 -59.4447 5.96954 16.5716 38.1142 -59.4447 38.1142 2.1016 GPRESSAVG: 45594500 -58.4627 9.13017 -61.2125 6.52735 18.7879 37.0946 -60.2112 37.7195 2.11329 TIMING: 45594500 CPU: 39703.8, 0.00902324/step Wall: 39703.8, 0.00902324/step, 11.0422 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45594500 1863.6636 10284.0539 6851.1126 80.3590 -67937.0110 -611.2172 0.0000 0.0000 22012.0371 -27457.0021 311.0632 -49469.0391 -27278.6977 308.6397 345.6990 365.1666 309833.3406 -13.3768 -12.5205 WRITING COORDINATES TO DCD FILE AT STEP 45595000 WRITING COORDINATES TO RESTART FILE AT STEP 45595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45595000 609.478 245.243 -52.6157 245.243 85.2624 -2.53632 -52.6157 -2.53632 18.297 GPRESSURE: 45595000 497.167 212.839 -65.9952 170.231 213.197 142.608 43.7025 -46.3527 36.1712 PRESSAVG: 45595000 42.7839 -45.6059 -88.4008 -45.6059 -47.8162 6.73576 -88.4008 6.73576 29.456 GPRESSAVG: 45595000 40.8629 -45.622 -86.2507 -45.3314 -46.0596 7.0474 -88.2616 3.8474 29.7569 TIMING: 45595000 CPU: 39708.2, 0.00896144/step Wall: 39708.2, 0.00896144/step, 10.9653 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45595000 1885.9938 10407.0666 6833.0006 78.4154 -67917.3536 -551.3737 0.0000 0.0000 21807.7838 -27456.4669 308.1768 -49264.2508 -27289.0405 310.1475 237.6792 248.8450 311109.4657 8.1412 8.1867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45595000 PRESSURE: 45595500 83.0948 156.318 -460.247 156.318 -558.36 4.38438 -460.247 4.38438 178.912 GPRESSURE: 45595500 131.327 53.5482 -571.132 -7.07104 -582.789 194.124 -537.563 -153.758 216.681 PRESSAVG: 45595500 -18.1537 -49.119 -21.9407 -49.119 -9.06742 0.0393705 -21.9407 0.0393706 1.62399 GPRESSAVG: 45595500 -17.2382 -51.4321 -20.6652 -47.2449 -8.7203 1.18312 -22.6691 0.967168 1.83572 TIMING: 45595500 CPU: 39712.7, 0.00894312/step Wall: 39712.7, 0.00894312/step, 10.9417 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45595500 1863.1922 10265.4900 6832.8200 76.4565 -67919.8696 -615.0119 0.0000 0.0000 21835.6124 -27661.3104 308.5701 -49496.9229 -27497.2254 308.9717 -98.7842 -78.2602 310787.9335 -8.5324 -8.0409 LDB: ============= START OF LOAD BALANCING ============== 39716.4 LDB: ============== END OF LOAD BALANCING =============== 39716.4 LDB: =============== DONE WITH MIGRATION ================ 39716.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39716.8 LDB: Largest compute 2548 load 0.038185 is 12.7% of average load 0.300703 LDB: Average compute 0.011394 is 3.8% of average load 0.300703 LDB: TIME 39716.8 LOAD: AVG 0.300703 MAX 0.327134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39716.8 LOAD: AVG 0.300703 MAX 0.327134 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39716.8 LOAD: AVG 0.300703 MAX 0.31815 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39716.8 LDB: =============== DONE WITH MIGRATION ================ 39716.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45596000 -34.3264 -130.693 18.0373 -130.693 196.167 239.981 18.0373 239.981 438.15 GPRESSURE: 45596000 -93.0076 -100.629 -83.8021 -328.69 282.72 329.789 116.956 157.007 430.414 PRESSAVG: 45596000 20.2253 -0.563283 -22.5558 -0.563283 41.3876 71.1265 -22.5558 71.1265 22.1658 GPRESSAVG: 45596000 19.6704 1.60854 -23.5499 -1.56388 41.7497 69.9146 -21.3568 68.6366 24.2498 TIMING: 45596000 CPU: 39717.2, 0.00894709/step Wall: 39717.2, 0.00894709/step, 10.9453 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45596000 1815.7810 10399.3574 6847.7555 84.6526 -68037.7438 -526.0085 0.0000 0.0000 22024.9065 -27391.2994 311.2451 -49416.2059 -27207.8187 309.1302 199.9970 206.7087 310363.7283 27.9262 28.5566 PRESSURE: 45596500 -668.523 203.497 -70.5262 203.497 -208.632 59.9596 -70.5262 59.9596 -440.957 GPRESSURE: 45596500 -560.99 164.724 31.8771 132.575 -220.157 148.638 88.8167 121.604 -474.241 PRESSAVG: 45596500 18.1862 28.4988 -1.33941 28.4988 -54.0855 67.3742 -1.33941 67.3742 -13.7857 GPRESSAVG: 45596500 19.6184 26.3656 -1.62626 29.7634 -55.1199 69.0505 -0.350742 69.0157 -14.6569 TIMING: 45596500 CPU: 39721.7, 0.00894671/step Wall: 39721.7, 0.00894671/step, 10.9436 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45596500 1848.9843 10406.8858 6894.9523 80.9678 -67760.5359 -734.2321 0.0000 0.0000 22062.6172 -27200.3607 311.7780 -49262.9778 -27040.5333 310.3732 -439.3705 -418.4628 311462.1145 -16.5617 -16.7195 PRESSURE: 45597000 -234.456 483.133 109.681 483.133 -746.464 -307.293 109.681 -307.293 -636.875 GPRESSURE: 45597000 -208.336 330.953 6.05343 390.354 -680.484 -222.763 235.389 -413.091 -628.698 PRESSAVG: 45597000 -13.0214 12.4446 -99.3774 12.4446 -7.74246 -11.8786 -99.3774 -11.8786 -6.74402 GPRESSAVG: 45597000 -13.2479 12.0253 -98.5128 12.1738 -6.8431 -11.9315 -98.8263 -10.7905 -7.16575 TIMING: 45597000 CPU: 39726.1, 0.00893164/step Wall: 39726.1, 0.00893164/step, 10.9239 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45597000 1894.2982 10300.3696 6840.1690 74.2633 -67433.3293 -781.1942 0.0000 0.0000 21981.8717 -27123.5516 310.6369 -49105.4233 -26953.5104 310.0747 -539.2655 -505.8393 313334.8989 -9.1693 -9.0856 LDB: ============= START OF LOAD BALANCING ============== 39730.7 LDB: ============== END OF LOAD BALANCING =============== 39730.7 LDB: =============== DONE WITH MIGRATION ================ 39730.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39731.1 LDB: Largest compute 110 load 0.039791 is 13.2% of average load 0.301814 LDB: Average compute 0.011320 is 3.8% of average load 0.301814 LDB: TIME 39731.1 LOAD: AVG 0.301814 MAX 0.328123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39731.1 LOAD: AVG 0.301814 MAX 0.328123 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39731.1 LOAD: AVG 0.301814 MAX 0.319842 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39731.1 LDB: =============== DONE WITH MIGRATION ================ 39731.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45597500 -340.825 240.847 335.002 240.847 361.663 -43.179 335.002 -43.179 -492.51 GPRESSURE: 45597500 -416.328 4.83488 376.069 131.632 433.663 -120.805 296.733 37.1154 -440.957 PRESSAVG: 45597500 41.5076 37.956 10.0873 37.956 45.2646 -24.3116 10.0873 -24.3116 -2.17521 GPRESSAVG: 45597500 40.3102 38.5501 9.69225 37.5108 47.0061 -23.854 10.1995 -22.0556 -2.02425 TIMING: 45597500 CPU: 39730.6, 0.00894726/step Wall: 39730.6, 0.00894726/step, 10.9418 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45597500 1825.2340 10335.6535 6854.3068 88.2530 -67376.8544 -708.3925 0.0000 0.0000 21762.9409 -27218.8585 307.5431 -48981.7995 -27048.2618 309.7334 -157.2244 -141.2075 313832.1799 28.1990 28.4307 PRESSURE: 45598000 61.7561 385.338 524.352 385.338 425.942 -324.652 524.352 -324.652 132.79 GPRESSURE: 45598000 184.291 260.51 447.95 377.934 446.411 -285.48 654.02 -247.102 70.5764 PRESSAVG: 45598000 18.5732 45.6004 66.2578 45.6004 8.07717 -10.529 66.2578 -10.529 -16.9283 GPRESSAVG: 45598000 19.9288 46.2909 64.6619 45.7927 7.96011 -9.96253 66.2001 -10.4278 -19.0675 TIMING: 45598000 CPU: 39735.1, 0.00890105/step Wall: 39735.1, 0.00890105/step, 10.884 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45598000 1837.9624 10212.2046 6835.9373 80.6271 -67761.8480 -516.7535 0.0000 0.0000 21834.0945 -27477.7755 308.5486 -49311.8700 -27317.9042 308.9749 206.8292 233.7596 311166.2206 3.2407 2.9405 PRESSURE: 45598500 274.706 144.574 431.27 144.574 205.712 77.6011 431.27 77.6011 512.939 GPRESSURE: 45598500 360.426 -106.178 404.945 47.2948 98.3202 145.287 513.636 117.86 574.372 PRESSAVG: 45598500 -36.2743 15.3035 38.2196 15.3035 38.9523 -2.47438 38.2196 -2.47438 31.3871 GPRESSAVG: 45598500 -35.4123 17.0962 36.4295 15.0034 36.1409 -2.72971 36.7564 -3.92412 31.6935 TIMING: 45598500 CPU: 39739.5, 0.0088832/step Wall: 39739.5, 0.0088832/step, 10.8609 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45598500 1919.0045 10295.7448 6885.6417 88.7165 -67865.4336 -547.0385 0.0000 0.0000 21978.3931 -27244.9714 310.5878 -49223.3645 -27065.1231 309.3920 331.1190 344.3725 310633.8541 11.3550 10.8074 LDB: ============= START OF LOAD BALANCING ============== 39745 LDB: ============== END OF LOAD BALANCING =============== 39745 LDB: =============== DONE WITH MIGRATION ================ 39745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39745.3 LDB: Largest compute 2534 load 0.038417 is 12.9% of average load 0.298909 LDB: Average compute 0.011330 is 3.8% of average load 0.298909 LDB: TIME 39745.3 LOAD: AVG 0.298909 MAX 0.323774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39745.3 LOAD: AVG 0.298909 MAX 0.323774 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39745.3 LOAD: AVG 0.298909 MAX 0.316561 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39745.4 LDB: =============== DONE WITH MIGRATION ================ 39745.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45599000 -180.577 -23.579 -265.33 -23.579 -384.673 -58.2872 -265.33 -58.2872 344.67 GPRESSURE: 45599000 -307.645 -38.5843 -270.735 22.3775 -144.97 45.8648 -150.331 10.0357 298.257 PRESSAVG: 45599000 -21.5225 -9.22632 68.1679 -9.22632 -6.16198 -54.0864 68.1679 -54.0864 1.62487 GPRESSAVG: 45599000 -24.2672 -7.96154 67.0584 -9.54103 -6.51309 -53.3082 70.6273 -55.6427 2.071 TIMING: 45599000 CPU: 39743.9, 0.00889369/step Wall: 39743.9, 0.00889369/step, 10.8725 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45599000 1873.6340 10428.7979 6792.6145 73.9785 -67774.2815 -347.4352 0.0000 0.0000 21872.6961 -27079.9956 309.0941 -48952.6918 -26913.2714 310.2339 -73.5265 -51.4524 311776.9200 -8.6865 -9.5698 PRESSURE: 45599500 -120.042 -114.697 156.806 -114.697 589.929 -122.475 156.806 -122.475 403.055 GPRESSURE: 45599500 -15.9869 -60.7741 310.229 -141.263 435.045 -63.5017 193.693 -254.434 441.247 PRESSAVG: 45599500 -47.258 12.6712 68.7517 12.6712 59.6227 -22.0806 68.7517 -22.0806 6.46531 GPRESSAVG: 45599500 -45.4265 12.2486 70.7419 13.0217 58.9878 -20.7523 66.0516 -20.9285 6.2963 TIMING: 45599500 CPU: 39748.4, 0.00889885/step Wall: 39748.4, 0.00889885/step, 10.8776 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45599500 1850.0762 10406.3869 6888.5916 87.1433 -67956.8538 -450.2341 0.0000 0.0000 22072.9272 -27101.9626 311.9237 -49174.8899 -26921.7868 310.8010 290.9807 286.7682 310811.8456 6.2767 6.6192 WRITING COORDINATES TO DCD FILE AT STEP 45600000 WRITING COORDINATES TO RESTART FILE AT STEP 45600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45600000 -78.662 -43.4223 -8.82233 -43.4223 237.817 -432.636 -8.82233 -432.636 -32.845 GPRESSURE: 45600000 112.788 -57.2054 -128.117 -20.1763 114.098 -307.081 112.665 -402.198 3.5101 PRESSAVG: 45600000 -71.8883 47.9564 19.8462 47.9564 15.3964 -45.4973 19.8462 -45.4973 8.28393 GPRESSAVG: 45600000 -70.9719 48.4793 19.5828 48.7278 14.5099 -45.0547 19.6277 -46.9371 8.34061 TIMING: 45600000 CPU: 39752.9, 0.00896675/step Wall: 39752.9, 0.00896675/step, 10.9594 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45600000 1895.7942 10249.2643 6898.8474 81.9220 -67389.1857 -780.7171 0.0000 0.0000 22032.5834 -27011.4916 311.3536 -49044.0750 -26843.2423 311.3405 42.1034 76.7985 311100.9083 -16.0693 -16.0405 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45600000 PRESSURE: 45600500 -362.976 91.6568 257.684 91.6568 151.154 -120.869 257.684 -120.869 -165.533 GPRESSURE: 45600500 -378.499 122.338 244.044 64.7018 244.363 -187.259 326.276 -87.0297 -123.007 PRESSAVG: 45600500 -49.7483 76.5809 56.0237 76.5809 73.7798 -50.8818 56.0237 -50.8818 -10.3694 GPRESSAVG: 45600500 -51.7843 76.2638 55.7326 75.976 73.4593 -51.3797 58.4331 -51.0171 -10.11 TIMING: 45600500 CPU: 39757.4, 0.00901227/step Wall: 39757.4, 0.00901227/step, 11.0137 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45600500 1866.5541 10441.4254 6880.7189 76.3312 -67419.0932 -766.4768 0.0000 0.0000 22037.6554 -26882.8851 311.4252 -48920.5405 -26706.0115 311.4660 -125.7850 -85.7144 310873.7121 4.5540 3.8550 LDB: ============= START OF LOAD BALANCING ============== 39759.3 LDB: ============== END OF LOAD BALANCING =============== 39759.3 LDB: =============== DONE WITH MIGRATION ================ 39759.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39759.7 LDB: Largest compute 280 load 0.035815 is 11.9% of average load 0.300831 LDB: Average compute 0.011372 is 3.8% of average load 0.300831 LDB: TIME 39759.7 LOAD: AVG 0.300831 MAX 0.332162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39759.7 LOAD: AVG 0.300831 MAX 0.332162 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39759.7 LOAD: AVG 0.300831 MAX 0.318101 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39759.7 LDB: =============== DONE WITH MIGRATION ================ 39759.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45601000 -616.239 254.327 213.549 254.327 -109.984 -80.4944 213.549 -80.4944 137.766 GPRESSURE: 45601000 -411.634 295.101 337.148 96.6172 -256.999 -48.6682 279.115 140.584 154.117 PRESSAVG: 45601000 19.9174 -8.55596 32.2332 -8.55596 14.1298 52.8721 32.2332 52.8721 20.9077 GPRESSAVG: 45601000 20.5275 -10.7831 32.3464 -9.40133 14.3252 53.2549 31.4676 56.2482 20.0345 TIMING: 45601000 CPU: 39761.9, 0.0089866/step Wall: 39761.9, 0.0089866/step, 10.9811 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45601000 1906.7026 10312.8621 6888.8185 90.2723 -67470.2767 -710.0677 0.0000 0.0000 21934.8221 -27046.8668 309.9720 -48981.6888 -26871.3617 311.5615 -196.1522 -171.5053 311178.3853 18.3183 18.2957 PRESSURE: 45601500 -389.619 102.037 126.772 102.037 436.745 79.0883 126.772 79.0883 -46.6286 GPRESSURE: 45601500 -197.584 160.636 167.781 -20.8867 196.103 -37.0671 122.898 179.819 66.7983 PRESSAVG: 45601500 -50.9322 -27.1438 -3.6555 -27.1438 58.4077 -3.44648 -3.6555 -3.44648 25.1842 GPRESSAVG: 45601500 -50.9469 -27.4089 -5.14367 -28.6326 57.1068 -4.60676 -3.62988 -1.82781 26.3265 TIMING: 45601500 CPU: 39766.3, 0.00893517/step Wall: 39766.3, 0.00893517/step, 10.917 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45601500 1910.3558 10499.6649 6845.8092 68.8066 -67666.5305 -618.7177 0.0000 0.0000 22063.1982 -26897.4134 311.7862 -48960.6116 -26727.2358 311.0387 0.1658 21.7724 311154.6990 10.8866 10.8288 PRESSURE: 45602000 349.13 -289.816 387.917 -289.816 377.9 -114.082 387.917 -114.082 -67.6118 GPRESSURE: 45602000 366.531 -298.441 377.527 -170.387 375.333 -191.2 299.962 35.2542 -2.86996 PRESSAVG: 45602000 -86.1183 -11.9711 24.2227 -11.9711 65.6088 -10.509 24.2227 -10.509 -30.0728 GPRESSAVG: 45602000 -85.0209 -14.8678 24.3625 -11.0014 65.9855 -8.59499 24.1566 -11.4344 -31.3716 TIMING: 45602000 CPU: 39770.8, 0.00891248/step Wall: 39770.8, 0.00891248/step, 10.8881 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45602000 1850.0460 10294.6216 6885.3070 88.3197 -67919.4162 -246.8113 0.0000 0.0000 22056.5831 -26991.3502 311.6927 -49047.9333 -26822.6732 311.5962 219.8062 246.3312 312051.2446 -16.8608 -16.8023 LDB: ============= START OF LOAD BALANCING ============== 39773.6 LDB: ============== END OF LOAD BALANCING =============== 39773.6 LDB: =============== DONE WITH MIGRATION ================ 39773.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39774 LDB: Largest compute 110 load 0.039143 is 13.0% of average load 0.301116 LDB: Average compute 0.011375 is 3.8% of average load 0.301116 LDB: TIME 39774 LOAD: AVG 0.301116 MAX 0.325375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39774 LOAD: AVG 0.301116 MAX 0.325375 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39774 LOAD: AVG 0.301116 MAX 0.319179 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39774 LDB: =============== DONE WITH MIGRATION ================ 39774 Info: useSync: 1 useProxySync: 0 PRESSURE: 45602500 -105.292 -13.3119 39.1421 -13.3119 69.2259 34.8239 39.1421 34.8239 -515.654 GPRESSURE: 45602500 52.2302 72.0579 37.2472 -121.078 65.8915 -11.6986 169.714 140.404 -537.997 PRESSAVG: 45602500 -77.8017 38.579 -11.6755 38.579 25.4762 8.47442 -11.6755 8.47442 33.0699 GPRESSAVG: 45602500 -77.5277 38.7579 -11.4169 37.7326 28.5387 7.84837 -14.1106 9.02606 32.8144 TIMING: 45602500 CPU: 39775.3, 0.00894553/step Wall: 39775.3, 0.00894553/step, 10.9272 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45602500 1885.8288 10510.0703 6873.7902 70.9154 -67699.4079 -640.4471 0.0000 0.0000 21893.2495 -27106.0007 309.3846 -48999.2502 -26933.1667 311.3930 -183.9064 -139.9583 312535.5642 -6.4185 -5.3915 PRESSURE: 45603000 76.0569 77.3298 -27.5665 77.3298 624.755 -318.116 -27.5665 -318.116 256.385 GPRESSURE: 45603000 138.606 -123.866 -62.0918 57.61 441.788 -65.6295 45.8081 -227.736 441.046 PRESSAVG: 45603000 -6.10572 -44.7606 31.9413 -44.7606 1.88988 -5.31901 31.9413 -5.31901 10.4472 GPRESSAVG: 45603000 -8.63404 -41.6382 30.7404 -44.7962 1.51917 -5.24008 33.6235 -7.86932 10.701 TIMING: 45603000 CPU: 39779.7, 0.00894644/step Wall: 39779.7, 0.00894644/step, 10.9271 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45603000 1853.2400 10388.2195 6846.4248 80.1902 -67789.2571 -481.7850 0.0000 0.0000 21969.5699 -27133.3976 310.4631 -49102.9675 -26959.2372 310.5538 319.0659 340.4800 312069.7832 2.0771 1.1954 PRESSURE: 45603500 -62.8452 119.947 -99.0606 119.947 -628.316 -70.2961 -99.0606 -70.2961 -507.936 GPRESSURE: 45603500 101.931 114.943 -67.5631 -10.823 -591.782 -5.74728 -151.264 61.4823 -650.991 PRESSAVG: 45603500 -62.6364 -39.1721 -0.0631276 -39.1721 87.5045 -62.4951 -0.0631275 -62.4951 -0.228615 GPRESSAVG: 45603500 -62.1044 -39.916 0.317396 -39.109 89.2318 -62.9196 -0.12258 -61.1099 -1.54875 TIMING: 45603500 CPU: 39784.2, 0.00892949/step Wall: 39784.2, 0.00892949/step, 10.9051 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45603500 1896.1276 10496.0105 6795.5547 81.0642 -67733.8227 -623.1919 0.0000 0.0000 22045.6269 -27042.6307 311.5379 -49088.2576 -26872.6563 310.4657 -399.6990 -380.2809 311374.7741 8.2131 8.5262 LDB: ============= START OF LOAD BALANCING ============== 39788 LDB: ============== END OF LOAD BALANCING =============== 39788 LDB: =============== DONE WITH MIGRATION ================ 39788 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39788.3 LDB: Largest compute 2534 load 0.038487 is 12.8% of average load 0.301791 LDB: Average compute 0.011384 is 3.8% of average load 0.301791 LDB: TIME 39788.3 LOAD: AVG 0.301791 MAX 0.334474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39788.3 LOAD: AVG 0.301791 MAX 0.334474 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39788.3 LOAD: AVG 0.301791 MAX 0.319609 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39788.3 LDB: =============== DONE WITH MIGRATION ================ 39788.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45604000 268.285 -109.346 -88.8985 -109.346 117.826 -56.7126 -88.8985 -56.7126 -460.579 GPRESSURE: 45604000 271.506 -227.554 -118.418 -19.3535 168.548 112.154 -308.451 -171.318 -466.566 PRESSAVG: 45604000 -74.5601 15.9125 33.316 15.9125 61.8587 21.1422 33.316 21.1422 -9.96657 GPRESSAVG: 45604000 -74.7437 15.6566 31.8149 17.6356 62.5978 19.9517 35.9732 20.0147 -10.7149 TIMING: 45604000 CPU: 39788.7, 0.00898612/step Wall: 39788.7, 0.00898612/step, 10.973 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45604000 1915.6569 10382.8637 6892.4906 95.1055 -67580.2498 -585.6098 0.0000 0.0000 21962.6892 -26917.0538 310.3659 -48879.7429 -26743.0906 310.7013 -24.8227 -8.8375 311345.8859 -7.5560 -7.6203 PRESSURE: 45604500 108.676 136.447 238.921 136.447 567.812 -182.215 238.921 -182.215 814.325 GPRESSURE: 45604500 217.895 264.175 110.717 114.278 567.4 -220.98 198.267 -93.6929 703.458 PRESSAVG: 45604500 -37.5207 2.82747 53.1497 2.82747 9.18164 -26.3593 53.1497 -26.3593 22.1027 GPRESSAVG: 45604500 -36.9177 1.16307 51.6186 1.1112 8.96045 -25.8206 53.8711 -24.9935 20.1645 TIMING: 45604500 CPU: 39793.2, 0.0089364/step Wall: 39793.2, 0.00893641/step, 10.9111 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45604500 1817.5175 10344.5970 6908.2952 95.5369 -67788.4365 -520.3724 0.0000 0.0000 21906.3145 -27236.5478 309.5692 -49142.8623 -27064.9323 310.6715 496.9374 496.2513 311762.1203 -2.0788 -2.5976 WRITING COORDINATES TO DCD FILE AT STEP 45605000 WRITING COORDINATES TO RESTART FILE AT STEP 45605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45605000 -177.604 -17.849 341.383 -17.849 484.588 66.6537 341.383 66.6537 290.946 GPRESSURE: 45605000 -147.694 -136.278 457.906 14.965 436.524 42.4016 125.25 -8.86347 318.452 PRESSAVG: 45605000 -57.7213 -50.3521 -17.1465 -50.3521 26.9122 -20.9091 -17.1465 -20.9091 -24.9217 GPRESSAVG: 45605000 -59.5313 -49.4574 -17.544 -52.5792 27.8629 -20.9856 -17.526 -21.0371 -23.6269 TIMING: 45605000 CPU: 39797.7, 0.00909745/step Wall: 39797.7, 0.00909745/step, 11.1065 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45605000 1827.6607 10322.4102 6830.9318 96.8978 -67691.3679 -517.7046 0.0000 0.0000 22168.5435 -26962.6283 313.2749 -49131.1719 -26786.7366 311.2297 199.3101 202.4271 313238.2179 -18.5770 -18.4317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45605000 LDB: ============= START OF LOAD BALANCING ============== 39802.4 LDB: ============== END OF LOAD BALANCING =============== 39802.4 LDB: =============== DONE WITH MIGRATION ================ 39802.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39802.7 LDB: Largest compute 110 load 0.038444 is 12.8% of average load 0.300858 LDB: Average compute 0.011371 is 3.8% of average load 0.300858 LDB: TIME 39802.7 LOAD: AVG 0.300858 MAX 0.32012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39802.7 LOAD: AVG 0.300858 MAX 0.32012 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39802.7 LOAD: AVG 0.300858 MAX 0.31864 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39802.7 LDB: =============== DONE WITH MIGRATION ================ 39802.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45605500 263.946 108.111 115.017 108.111 -227.6 107.447 115.017 107.447 -146.387 GPRESSURE: 45605500 379.835 -76.0636 109.436 38.0516 -212.339 84.2279 104.961 50.837 -215.21 PRESSAVG: 45605500 -20.8119 -21.9077 26.1867 -21.9077 12.0752 5.76437 26.1867 5.76437 18.4312 GPRESSAVG: 45605500 -20.7927 -21.04 28.1295 -20.4725 13.6407 6.3469 23.6799 8.08097 17.4631 TIMING: 45605500 CPU: 39802.2, 0.00896554/step Wall: 39802.2, 0.00896554/step, 10.9442 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45605500 1869.4281 10287.8882 6928.0788 90.3352 -67818.7714 -689.9370 0.0000 0.0000 21904.2270 -27428.7511 309.5397 -49332.9781 -27246.5109 309.6656 -36.6803 -15.9049 311729.6662 3.2315 3.4371 PRESSURE: 45606000 225.117 -106.155 -204.188 -106.155 263.33 213.565 -204.188 213.565 -536.66 GPRESSURE: 45606000 189.955 11.7636 -38.8197 -85.3224 295.879 241.556 -213.565 143.019 -446.076 PRESSAVG: 45606000 -5.74599 -8.46983 11.4047 -8.46983 25.9436 -15.7525 11.4047 -15.7525 12.4601 GPRESSAVG: 45606000 -6.10889 -9.00706 11.7089 -7.61677 24.8274 -17.5028 11.3645 -16.6194 14.8856 TIMING: 45606000 CPU: 39806.7, 0.0089196/step Wall: 39806.7, 0.0089196/step, 10.8869 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45606000 1849.4300 10304.7462 6888.7695 83.9928 -67845.1051 -441.9334 0.0000 0.0000 21732.2995 -27427.8005 307.1101 -49160.1001 -27264.4356 308.6042 -16.0709 13.2527 312030.2943 10.8859 11.2014 PRESSURE: 45606500 -164.648 -32.8182 219.461 -32.8182 241.232 245.265 219.461 245.265 145.46 GPRESSURE: 45606500 -75.1395 -184.142 362.234 -85.3336 312.401 310.223 212.731 271.667 71.7923 PRESSAVG: 45606500 -53.7506 31.493 -30.578 31.493 31.8398 36.1448 -30.578 36.1448 -31.5004 GPRESSAVG: 45606500 -53.079 32.451 -28.4409 30.7029 30.2103 36.6135 -29.787 36.1294 -31.4549 TIMING: 45606500 CPU: 39811.2, 0.0089868/step Wall: 39811.2, 0.0089868/step, 10.9676 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45606500 1891.7160 10311.9023 6834.0807 89.6859 -67950.7720 -489.5708 0.0000 0.0000 21805.0593 -27507.8987 308.1383 -49312.9580 -27344.0468 308.5163 74.0146 103.0179 310306.0055 -17.8037 -18.1078 LDB: ============= START OF LOAD BALANCING ============== 39816.7 LDB: ============== END OF LOAD BALANCING =============== 39816.7 LDB: =============== DONE WITH MIGRATION ================ 39816.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39817.1 LDB: Largest compute 280 load 0.039804 is 13.2% of average load 0.301609 LDB: Average compute 0.011377 is 3.8% of average load 0.301609 LDB: TIME 39817.1 LOAD: AVG 0.301609 MAX 0.32404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39817.1 LOAD: AVG 0.301609 MAX 0.32404 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39817.1 LOAD: AVG 0.301609 MAX 0.318737 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39817.1 LDB: =============== DONE WITH MIGRATION ================ 39817.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45607000 -598.869 145.114 483.294 145.114 -68.6766 -29.2542 483.294 -29.2542 -426.13 GPRESSURE: 45607000 -463.918 261.025 486.149 193.921 -148.891 -15.8533 322.423 22.6614 -432.063 PRESSAVG: 45607000 -14.56 -32.8157 3.00314 -32.8157 47.6133 -18.7924 3.00314 -18.7924 -24.2429 GPRESSAVG: 45607000 -16.4583 -30.485 4.16592 -33.2269 50.5968 -18.1888 2.82058 -18.4946 -25.6352 TIMING: 45607000 CPU: 39815.7, 0.00901467/step Wall: 39815.7, 0.00901467/step, 11.0004 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45607000 1841.4407 10218.4450 6832.2295 92.9134 -67341.9349 -958.7671 0.0000 0.0000 21886.2141 -27429.4593 309.2851 -49315.6734 -27251.5173 308.1728 -364.5586 -348.2909 311660.5550 2.9368 2.8344 PRESSURE: 45607500 -471.26 -192.951 -56.5771 -192.951 -583.52 -333.984 -56.5771 -333.984 -166.631 GPRESSURE: 45607500 -326.481 121.316 -159.53 -74.7466 -551.045 -474.599 -204.863 -33.2943 -254.132 PRESSAVG: 45607500 -26.6186 1.96317 -45.4208 1.96317 48.2727 -10.2414 -45.4208 -10.2414 2.00084 GPRESSAVG: 45607500 -25.8137 2.10115 -45.4381 1.43914 49.1383 -9.84742 -46.9495 -9.25943 1.98034 TIMING: 45607500 CPU: 39820.1, 0.00894484/step Wall: 39820.1, 0.00894484/step, 10.9139 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45607500 1848.3365 10400.1826 6850.2438 86.0441 -67508.1622 -749.1901 0.0000 0.0000 21849.0671 -27223.4782 308.7602 -49072.5453 -27059.6168 308.8063 -407.1369 -377.2195 311999.8229 7.8850 8.4350 PRESSURE: 45608000 -201.179 -178.856 -360.079 -178.856 -57.9092 -376.74 -360.079 -376.74 -208.122 GPRESSURE: 45608000 -217.331 -369.66 -281.213 33.7741 -131.799 -342.991 -207.163 -227.025 -153.131 PRESSAVG: 45608000 8.36644 -40.449 -16.4642 -40.449 30.6651 -50.353 -16.4642 -50.353 31.2391 GPRESSAVG: 45608000 7.59868 -40.8386 -17.7296 -42.3634 28.6081 -49.2259 -16.6706 -51.5869 32.818 TIMING: 45608000 CPU: 39824.6, 0.00895774/step Wall: 39824.6, 0.00895774/step, 10.9284 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45608000 1869.3323 10377.2034 6848.0593 100.6958 -67861.1734 -541.8736 0.0000 0.0000 22040.2247 -27167.5315 311.4615 -49207.7562 -26985.4789 309.1934 -155.7367 -167.4206 311634.1520 23.4236 23.0083 PRESSURE: 45608500 163.362 360.8 -75.0852 360.8 559.77 -9.24454 -75.0852 -9.24454 -75.8859 GPRESSURE: 45608500 301.198 189.278 31.0768 357.896 513.009 39.3111 80.9346 -171.749 -133.396 PRESSAVG: 45608500 -35.3868 -63.7612 9.39284 -63.7612 18.568 -34.9769 9.39284 -34.9769 44.7146 GPRESSAVG: 45608500 -34.6424 -63.4817 9.04142 -62.7836 16.1732 -34.8486 10.9385 -33.1547 44.1512 TIMING: 45608500 CPU: 39829.1, 0.00894535/step Wall: 39829.1, 0.00894535/step, 10.9121 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45608500 1824.4057 10446.6409 6852.3806 83.5557 -67725.4558 -581.0688 0.0000 0.0000 22248.5553 -26850.9864 314.4056 -49099.5417 -26677.3390 310.9038 215.7488 226.9371 310074.9235 9.2986 8.5607 LDB: ============= START OF LOAD BALANCING ============== 39831 LDB: ============== END OF LOAD BALANCING =============== 39831 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39831 LDB: ============= START OF LOAD BALANCING ============== 39831.4 LDB: Largest compute 110 load 0.040415 is 13.4% of average load 0.302081 LDB: Average compute 0.011419 is 3.8% of average load 0.302081 LDB: TIME 39831.4 LOAD: AVG 0.302081 MAX 0.324692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39831.4 LOAD: AVG 0.302081 MAX 0.324692 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39831.4 LOAD: AVG 0.302081 MAX 0.320091 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39831.4 LDB: =============== DONE WITH MIGRATION ================ 39831.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45609000 -607.716 19.264 -457.789 19.264 -341.808 -139.905 -457.789 -139.905 -382.92 GPRESSURE: 45609000 -767.132 14.9537 -544.699 -21.0571 -75.1851 -96.2181 -427.227 -127.972 -504.132 PRESSAVG: 45609000 61.025 6.80892 66.9547 6.80892 -39.2326 -16.4943 66.9547 -16.4943 -11.2986 GPRESSAVG: 45609000 60.51 4.85342 66.7507 5.25389 -39.8967 -17.9128 66.6962 -17.3972 -11.3612 TIMING: 45609000 CPU: 39833.5, 0.00891802/step Wall: 39833.5, 0.00891802/step, 10.8775 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45609000 1878.8407 10439.6512 6915.1488 87.8524 -67637.6460 -725.3067 0.0000 0.0000 22287.3050 -26754.1546 314.9532 -49041.4595 -26579.1714 313.5989 -444.1479 -448.8165 311897.2370 3.4979 3.0841 PRESSURE: 45609500 -367.073 -76.9793 49.719 -76.9793 -370.022 247.628 49.719 247.628 -183.764 GPRESSURE: 45609500 -303.703 -88.7866 91.3178 -132.762 -368.6 103.028 -266.042 115.966 -175.277 PRESSAVG: 45609500 -40.9514 3.69875 -47.9812 3.69875 25.6397 4.34933 -47.9812 4.34933 8.08729 GPRESSAVG: 45609500 -43.0137 2.18406 -46.3016 1.24778 25.57 2.99478 -48.0737 5.37765 8.95592 TIMING: 45609500 CPU: 39838, 0.00890648/step Wall: 39838, 0.00890649/step, 10.8622 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45609500 1891.9369 10474.5130 6956.6602 77.7869 -67746.7492 -697.5817 0.0000 0.0000 22074.3030 -26969.1309 311.9431 -49043.4339 -26801.0163 311.9176 -306.9531 -282.5269 311931.6495 -2.4082 -2.8293 WRITING COORDINATES TO DCD FILE AT STEP 45610000 WRITING COORDINATES TO RESTART FILE AT STEP 45610000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45610000 265.495 40.9973 -391.6 40.9973 300.298 104.948 -391.6 104.948 -3.02441 GPRESSURE: 45610000 412.691 -13.8577 -328.338 -48.1374 331.793 75.1199 -398.789 41.8779 -123.371 PRESSAVG: 45610000 -41.758 -24.8729 -89.0465 -24.8729 18.4984 -25.2488 -89.0465 -25.2488 34.5349 GPRESSAVG: 45610000 -40.3273 -24.9532 -89.7178 -23.6017 18.5214 -23.5861 -88.0847 -27.0994 36.4923 TIMING: 45610000 CPU: 39842.5, 0.00896874/step Wall: 39842.5, 0.00896874/step, 10.9369 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45610000 1849.6336 10258.1521 6929.7307 83.9152 -67876.7384 -468.0823 0.0000 0.0000 22246.3612 -26977.0279 314.3746 -49223.3892 -26804.6959 311.7766 187.5894 207.0379 310682.0901 3.7584 4.8955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45610000 WRITING VELOCITIES TO RESTART FILE AT STEP 45610000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 39845.3 LDB: ============== END OF LOAD BALANCING =============== 39845.3 LDB: =============== DONE WITH MIGRATION ================ 39845.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39845.7 LDB: Largest compute 110 load 0.041770 is 13.8% of average load 0.301837 LDB: Average compute 0.011358 is 3.8% of average load 0.301837 LDB: TIME 39845.7 LOAD: AVG 0.301837 MAX 0.323506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39845.7 LOAD: AVG 0.301837 MAX 0.323506 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39845.7 LOAD: AVG 0.301837 MAX 0.319586 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39845.7 LDB: =============== DONE WITH MIGRATION ================ 39845.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45610500 -378.729 390.805 -55.7488 390.805 -162.991 262.49 -55.7488 262.49 -333.087 GPRESSURE: 45610500 -323.731 303.435 29.5912 509.455 -159.536 200.475 -12.3941 257.716 -330.258 PRESSAVG: 45610500 17.5747 9.02934 -31.072 9.02934 17.4155 -34.6407 -31.072 -34.6407 -19.6714 GPRESSAVG: 45610500 18.6385 10.1788 -31.0387 8.55174 18.0606 -35.4091 -32.2306 -33.5841 -18.165 TIMING: 45610500 CPU: 39846.9, 0.0089279/step Wall: 39846.9, 0.0089279/step, 10.8858 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45610500 1864.1270 10252.1995 6906.3470 92.0170 -67777.8818 -497.9016 0.0000 0.0000 21911.3259 -27249.7670 309.6400 -49161.0929 -27083.7560 310.3862 -291.6023 -271.1751 310931.1661 5.1063 6.1780 PRESSURE: 45611000 -409.741 -380.186 -607.191 -380.186 -193.144 -210.122 -607.191 -210.122 170.663 GPRESSURE: 45611000 -380.17 -172.72 -488.853 -340.73 -93.7121 -164.043 -494.462 26.5745 120.493 PRESSAVG: 45611000 22.1461 5.3397 12.0531 5.3397 52.7459 -51.411 12.0531 -51.411 -2.05913 GPRESSAVG: 45611000 19.465 5.78739 11.9046 7.96296 53.2514 -50.4178 13.053 -50.7004 -2.75621 TIMING: 45611000 CPU: 39851.4, 0.00896178/step Wall: 39851.4, 0.00896178/step, 10.9259 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45611000 1899.1848 10413.2188 6894.6982 79.8989 -67624.2037 -792.1266 0.0000 0.0000 21998.3228 -27131.0069 310.8694 -49129.3296 -26967.2290 310.4018 -144.0743 -117.7964 310253.9285 24.2776 23.3201 PRESSURE: 45611500 -433.593 -399.561 -5.22541 -399.561 -438.851 -276.259 -5.22541 -276.259 96.9217 GPRESSURE: 45611500 -344.408 -308.088 42.7122 -259.254 -434.211 -208.609 -35.4422 -168.344 44.2158 PRESSAVG: 45611500 -91.3744 0.78963 -24.9539 0.78963 66.1875 -24.8242 -24.9539 -24.8242 16.568 GPRESSAVG: 45611500 -89.4119 -0.288851 -22.1716 0.634548 64.5909 -25.0749 -24.4313 -24.4065 15.5813 TIMING: 45611500 CPU: 39855.9, 0.00895908/step Wall: 39855.9, 0.00895908/step, 10.9214 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45611500 1927.4703 10361.2489 6917.6765 69.4261 -67646.7792 -665.4755 0.0000 0.0000 21799.8381 -27236.5948 308.0645 -49036.4329 -27077.2865 310.9179 -258.5076 -244.8010 310460.6516 -2.8730 -3.0799 LDB: ============= START OF LOAD BALANCING ============== 39859.6 LDB: ============== END OF LOAD BALANCING =============== 39859.6 LDB: =============== DONE WITH MIGRATION ================ 39859.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39860 LDB: Largest compute 110 load 0.039640 is 13.1% of average load 0.303732 LDB: Average compute 0.011434 is 3.8% of average load 0.303732 LDB: TIME 39860 LOAD: AVG 0.303732 MAX 0.32673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39860 LOAD: AVG 0.303732 MAX 0.32673 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39860 LOAD: AVG 0.303732 MAX 0.321808 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39860 LDB: =============== DONE WITH MIGRATION ================ 39860 Info: useSync: 1 useProxySync: 0 PRESSURE: 45612000 -358.768 473.743 -227.447 473.743 230.209 -28.2366 -227.447 -28.2366 145.586 GPRESSURE: 45612000 -280.289 426.908 -308.042 545.356 284.676 83.0372 -82.9294 -133.7 155.655 PRESSAVG: 45612000 -126.431 -35.9263 -56.5511 -35.9263 63.8251 -120.645 -56.5511 -120.645 -9.74411 GPRESSAVG: 45612000 -125.383 -36.8501 -58.7877 -36.81 64.4462 -120.182 -57.5723 -121.787 -11.2508 TIMING: 45612000 CPU: 39860.4, 0.0089835/step Wall: 39860.4, 0.0089835/step, 10.9499 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45612000 1912.2252 10319.1365 6874.5384 78.3778 -67765.7546 -510.9667 0.0000 0.0000 22049.0935 -27043.3498 311.5869 -49092.4433 -26875.4561 310.6046 5.6758 53.3474 312069.6411 -24.1168 -24.0625 PRESSURE: 45612500 447.591 -338.229 -520.491 -338.229 171.047 -105.613 -520.491 -105.613 488.848 GPRESSURE: 45612500 538.211 -153.518 -409.989 -196.288 162.529 -116.715 -400.633 -271.776 412.711 PRESSAVG: 45612500 -8.60871 65.6054 -28.8753 65.6054 69.4908 -17.7138 -28.8753 -17.7138 -27.0917 GPRESSAVG: 45612500 -7.58832 67.2838 -28.1063 65.6492 70.7432 -15.398 -27.6498 -17.9596 -27.8151 TIMING: 45612500 CPU: 39864.9, 0.00891814/step Wall: 39864.9, 0.00891814/step, 10.869 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45612500 1862.4478 10305.1542 6866.6555 77.4432 -67686.2665 -607.9146 0.0000 0.0000 22259.8560 -26922.6244 314.5653 -49182.4804 -26748.3361 311.5684 369.1622 371.1503 311183.1863 11.2635 11.7799 PRESSURE: 45613000 -383.169 258.025 -115.107 258.025 -40.9821 -103.497 -115.107 -103.497 76.8389 GPRESSURE: 45613000 -382.146 108.568 -103.663 501.743 50.6031 -154.446 -180.911 -161.814 -15.2813 PRESSAVG: 45613000 -6.5741 46.591 8.93394 46.591 22.6408 17.3658 8.93394 17.3658 -23.3544 GPRESSAVG: 45613000 -6.62528 44.7552 8.63349 46.8154 22.85 16.9852 9.52221 18.8435 -23.1662 TIMING: 45613000 CPU: 39869.3, 0.00890493/step Wall: 39869.3, 0.00890493/step, 10.8516 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45613000 1859.0134 10354.0971 6842.9429 83.5800 -67240.6821 -822.4760 0.0000 0.0000 21952.5665 -26970.9581 310.2228 -48923.5246 -26805.7120 311.3904 -115.7709 -115.6082 311535.6496 -2.4292 -2.3138 LDB: ============= START OF LOAD BALANCING ============== 39873.9 LDB: ============== END OF LOAD BALANCING =============== 39873.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 39873.9 LDB: ============= START OF LOAD BALANCING ============== 39874.3 LDB: Largest compute 110 load 0.040414 is 13.4% of average load 0.302533 LDB: Average compute 0.011398 is 3.8% of average load 0.302533 LDB: TIME 39874.3 LOAD: AVG 0.302533 MAX 0.323372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39874.3 LOAD: AVG 0.302533 MAX 0.323372 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39874.3 LOAD: AVG 0.302533 MAX 0.320283 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39874.3 LDB: =============== DONE WITH MIGRATION ================ 39874.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45613500 -485.044 152.863 364.551 152.863 -226.531 141.089 364.551 141.089 -121.357 GPRESSURE: 45613500 -518.63 88.6201 326.711 280.179 -220.24 32.6922 276.645 -46.6847 -61.7567 PRESSAVG: 45613500 17.5841 22.1212 79.5888 22.1212 -11.4844 21.2206 79.5888 21.2206 11.6133 GPRESSAVG: 45613500 14.9778 23.7852 80.178 19.9521 -13.0494 20.4114 79.499 22.9977 12.2695 TIMING: 45613500 CPU: 39873.8, 0.0089348/step Wall: 39873.8, 0.00893481/step, 10.8868 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45613500 1917.0656 10397.8040 6895.2689 82.9358 -67504.8668 -918.5093 0.0000 0.0000 21936.3742 -27193.9276 309.9940 -49130.3018 -27016.3134 310.7041 -277.6440 -266.8757 311496.0220 5.9043 4.7326 PRESSURE: 45614000 117.504 -239.495 325.955 -239.495 300.76 -101.35 325.955 -101.35 316.173 GPRESSURE: 45614000 111.004 -82.4232 456.643 -438.39 353.525 -229.463 135.961 91.7512 248.641 PRESSAVG: 45614000 -31.7704 80.4581 -27.8801 80.4581 14.9129 42.0187 -27.8801 42.0187 -13.1108 GPRESSAVG: 45614000 -31.4696 80.201 -26.8084 81.3679 13.3709 42.6299 -25.3269 42.6753 -13.3065 TIMING: 45614000 CPU: 39878.3, 0.00896723/step Wall: 39878.3, 0.00896723/step, 10.9251 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45614000 1882.7141 10331.4559 6919.1325 81.7685 -67917.5061 -602.5549 0.0000 0.0000 22160.3686 -27144.6214 313.1594 -49304.9900 -26967.8054 310.6640 244.8122 237.7233 308410.0151 -9.9894 -10.4684 PRESSURE: 45614500 -0.917474 -225.133 -234.907 -225.133 -252.19 -156.197 -234.907 -156.197 15.7748 GPRESSURE: 45614500 169.542 6.88251 -159.741 -79.8482 -323.767 -253.063 -300.284 -145.067 -23.654 PRESSAVG: 45614500 -24.3961 13.1933 84.4739 13.1933 -14.6212 -1.88437 84.4739 -1.88437 12.2976 GPRESSAVG: 45614500 -24.8705 14.3593 85.0085 14.0029 -13.3222 -0.243643 84.5031 -2.44551 11.549 TIMING: 45614500 CPU: 39882.7, 0.00892476/step Wall: 39882.7, 0.00892476/step, 10.8721 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45614500 1954.6113 10529.3041 6894.3235 67.6688 -67645.0758 -667.3658 0.0000 0.0000 21982.2934 -26884.2404 310.6429 -48866.5338 -26714.3638 310.7686 -79.1110 -59.2930 310162.4178 -8.9066 -8.8812 LDB: ============= START OF LOAD BALANCING ============== 39888.2 LDB: ============== END OF LOAD BALANCING =============== 39888.2 LDB: =============== DONE WITH MIGRATION ================ 39888.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39888.6 LDB: Largest compute 136 load 0.036530 is 12.1% of average load 0.301056 LDB: Average compute 0.011379 is 3.8% of average load 0.301056 LDB: TIME 39888.6 LOAD: AVG 0.301056 MAX 0.323947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39888.6 LOAD: AVG 0.301056 MAX 0.323947 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39888.6 LOAD: AVG 0.301056 MAX 0.317412 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39888.6 LDB: =============== DONE WITH MIGRATION ================ 39888.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45615000 WRITING COORDINATES TO RESTART FILE AT STEP 45615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45615000 347.556 -512.033 -559.1 -512.033 317.621 -171.788 -559.1 -171.788 -207.358 GPRESSURE: 45615000 490.728 -384.659 -372.102 -514.084 222.355 -174.953 -605.668 -40.1459 -154.003 PRESSAVG: 45615000 25.402 -1.96474 -22.5529 -1.96474 -6.86089 26.9637 -22.5529 26.9637 -2.66055 GPRESSAVG: 45615000 24.5313 -4.63722 -24.175 -3.14655 -5.3693 27.3379 -22.3185 26.7786 -1.77839 TIMING: 45615000 CPU: 39887.2, 0.0089581/step Wall: 39887.2, 0.0089581/step, 10.9115 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45615000 1857.3413 10500.6081 6869.6995 82.3554 -67544.3849 -727.3793 0.0000 0.0000 21895.6938 -27066.0662 309.4191 -48961.7599 -26888.0927 311.0472 152.6063 186.3597 311794.0069 5.2935 5.7945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45615000 PRESSURE: 45615500 -420.218 119.972 -263.464 119.972 354.562 -103.591 -263.464 -103.591 -164.699 GPRESSURE: 45615500 -219.192 -80.7622 -244.688 172.545 352.985 -291.474 -127.732 108.336 -269.791 PRESSAVG: 45615500 40.9967 -29.5243 -4.28214 -29.5243 -104.617 -39.6324 -4.28214 -39.6324 -20.408 GPRESSAVG: 45615500 39.0272 -28.7109 -4.91881 -30.6127 -103.47 -40.2461 -5.02297 -38.4573 -19.8522 TIMING: 45615500 CPU: 39891.7, 0.00891659/step Wall: 39891.7, 0.00891659/step, 10.8597 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45615500 1921.9142 10386.4932 6916.2684 73.4867 -67606.5165 -686.1134 0.0000 0.0000 22044.3775 -26950.0899 311.5202 -48994.4673 -26771.2819 310.9053 -76.7850 -45.3327 310309.3350 -28.0095 -28.0984 PRESSURE: 45616000 -305.315 49.7874 -105.063 49.7874 131.174 90.0773 -105.063 90.0773 -183.554 GPRESSURE: 45616000 -373.948 0.235249 -64.6107 79.6165 221.264 89.8793 -71.8761 2.26056 -127.967 PRESSAVG: 45616000 -20.8799 11.0556 12.0476 11.0556 25.3425 40.5099 12.0476 40.5099 29.3172 GPRESSAVG: 45616000 -20.8795 13.1607 11.0143 12.6738 24.5346 40.4197 13.3255 40.0266 30.5568 TIMING: 45616000 CPU: 39896.1, 0.00886972/step Wall: 39896.1, 0.00886972/step, 10.8013 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45616000 1952.4264 10339.9363 6860.7891 77.6269 -67818.0178 -512.2407 0.0000 0.0000 22001.6671 -27097.8126 310.9167 -49099.4798 -26922.6683 310.3593 -119.2314 -93.5505 311051.2823 11.2600 11.4040 PRESSURE: 45616500 400.085 65.0919 148.357 65.0919 396.772 -147.506 148.357 -147.506 73.9777 GPRESSURE: 45616500 448.907 -30.2897 28.6851 151.433 364.918 -194.023 241.645 7.34237 208.989 PRESSAVG: 45616500 -1.61618 -67.5309 -2.55243 -67.5309 0.526844 -15.2514 -2.55243 -15.2514 20.0893 GPRESSAVG: 45616500 -3.09575 -67.0156 -4.06893 -64.2371 -0.19996 -14.9864 -4.78726 -16.6545 19.2662 TIMING: 45616500 CPU: 39900.5, 0.00887062/step Wall: 39900.5, 0.00887062/step, 10.8012 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45616500 1918.9175 10355.4880 6961.2823 78.5340 -67894.3927 -522.3306 0.0000 0.0000 21867.8765 -27234.6250 309.0260 -49102.5015 -27071.2153 310.2728 290.2784 340.9377 310639.3562 6.3333 5.3235 LDB: ============= START OF LOAD BALANCING ============== 39902.5 LDB: ============== END OF LOAD BALANCING =============== 39902.5 LDB: =============== DONE WITH MIGRATION ================ 39902.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39902.8 LDB: Largest compute 110 load 0.042003 is 14.0% of average load 0.301085 LDB: Average compute 0.011380 is 3.8% of average load 0.301085 LDB: TIME 39902.8 LOAD: AVG 0.301085 MAX 0.327377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39902.8 LOAD: AVG 0.301085 MAX 0.327377 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39902.8 LOAD: AVG 0.301085 MAX 0.318084 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39902.8 LDB: =============== DONE WITH MIGRATION ================ 39902.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45617000 -154.017 154.695 -68.4094 154.695 179.498 -94.5838 -68.4094 -94.5838 402.075 GPRESSURE: 45617000 -174.665 144.293 -119.707 37.2486 87.5048 -231.882 -63.9075 28.4539 503.456 PRESSAVG: 45617000 19.2484 -24.2347 3.88091 -24.2347 8.00235 -125.975 3.88091 -125.975 19.0987 GPRESSAVG: 45617000 17.7772 -24.3782 4.09957 -24.8503 7.88642 -127.247 4.35584 -125.897 18.3866 TIMING: 45617000 CPU: 39905, 0.00896279/step Wall: 39905, 0.00896279/step, 10.9122 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45617000 1881.3781 10414.1110 6879.4601 83.2853 -67849.1967 -646.5115 0.0000 0.0000 21944.2859 -27293.1879 310.1058 -49237.4738 -27120.5413 310.8604 142.5187 138.7652 309959.8987 15.4498 14.6834 PRESSURE: 45617500 -185.706 -224.998 -154.789 -224.998 -1054.35 0.436435 -154.789 0.436435 -261.926 GPRESSURE: 45617500 -297.374 -80.3458 -145.061 -232.459 -962.348 36.4098 -168.787 -123.483 -107.722 PRESSAVG: 45617500 0.90853 -4.0777 -13.1765 -4.0777 46.4231 -5.76819 -13.1765 -5.76819 -4.51605 GPRESSAVG: 45617500 2.24374 -2.67028 -13.5374 -2.50413 45.3165 -2.34781 -14.6237 -6.97951 -4.5864 TIMING: 45617500 CPU: 39909.5, 0.00892522/step Wall: 39909.5, 0.00892523/step, 10.8652 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45617500 1882.1196 10407.4939 6924.1257 83.5549 -67771.3155 -648.2994 0.0000 0.0000 21907.3813 -27214.9396 309.5843 -49122.3209 -27046.8814 310.5604 -500.6595 -455.8147 310636.6274 14.2719 14.3246 PRESSURE: 45618000 -554.444 236.032 90.6036 236.032 112.058 -31.9771 90.6036 -31.9771 283.183 GPRESSURE: 45618000 -394.254 327.931 81.5796 198.463 -20.1213 -49.9992 187.431 87.1894 332.025 PRESSAVG: 45618000 6.44757 14.2443 43.3524 14.2443 12.5607 -44.5192 43.3524 -44.5192 -19.0256 GPRESSAVG: 45618000 5.82934 15.9214 43.8816 13.8023 11.1264 -45.1442 42.0237 -45.5007 -17.741 TIMING: 45618000 CPU: 39913.9, 0.00893621/step Wall: 39913.9, 0.00893621/step, 10.8773 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45618000 1842.4004 10290.3593 6843.7912 78.2084 -67549.2280 -724.7356 0.0000 0.0000 22216.6345 -27002.5698 313.9545 -49219.2043 -26808.6077 310.9136 -53.0677 -27.4501 310683.6626 -0.0058 -0.2618 LDB: ============= START OF LOAD BALANCING ============== 39916.8 LDB: ============== END OF LOAD BALANCING =============== 39916.8 LDB: =============== DONE WITH MIGRATION ================ 39916.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39917.1 LDB: Largest compute 280 load 0.042997 is 14.3% of average load 0.301382 LDB: Average compute 0.011356 is 3.8% of average load 0.301382 LDB: TIME 39917.2 LOAD: AVG 0.301382 MAX 0.325639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39917.2 LOAD: AVG 0.301382 MAX 0.325639 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39917.2 LOAD: AVG 0.301382 MAX 0.319306 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39917.2 LDB: =============== DONE WITH MIGRATION ================ 39917.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45618500 139.101 134.557 11.5715 134.557 -169.079 242.235 11.5715 242.235 -84.9672 GPRESSURE: 45618500 195.741 -80.7061 -84.783 162.57 -135.477 95.594 -106.444 357.673 -129.283 PRESSAVG: 45618500 -19.1181 56.8597 17.4938 56.8597 -3.55391 -98.6569 17.4938 -98.6569 -40.276 GPRESSAVG: 45618500 -21.1305 56.2324 16.6815 57.0629 -3.86972 -98.3669 17.9645 -98.0765 -39.8426 TIMING: 45618500 CPU: 39918.4, 0.00898989/step Wall: 39918.4, 0.00898989/step, 10.9414 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45618500 1859.2730 10347.3027 6881.1602 79.3703 -67727.5127 -610.8088 0.0000 0.0000 22084.5308 -27086.6846 312.0877 -49171.2154 -26913.5730 311.5878 -38.3152 -23.0063 310986.6566 -20.9827 -21.6142 PRESSURE: 45619000 -152.743 3.51149 232.453 3.51149 -624.844 -129.469 232.453 -129.469 331.47 GPRESSURE: 45619000 -1.67834 119.786 228.374 194.823 -678.578 -124.28 64.9604 -242.974 234.562 PRESSAVG: 45619000 45.4958 -34.0862 4.94966 -34.0862 -59.1798 -0.746197 4.94966 -0.746197 -15.3925 GPRESSAVG: 45619000 43.7823 -33.9085 5.83955 -33.7324 -59.1646 -0.393127 5.91144 1.18707 -15.8722 TIMING: 45619000 CPU: 39922.9, 0.00893389/step Wall: 39922.9, 0.00893389/step, 10.8721 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45619000 1838.1413 10381.2297 6860.5434 100.5107 -67489.9714 -802.3740 0.0000 0.0000 22005.6912 -27106.2290 310.9735 -49111.9202 -26922.9418 310.6293 -148.7057 -148.5645 311256.8995 -9.6922 -10.4182 PRESSURE: 45619500 -520.612 -40.2333 316.76 -40.2333 -598.473 274.793 316.76 274.793 -703.17 GPRESSURE: 45619500 -441.923 -105.728 378.512 4.61703 -626.5 181.331 227.613 -9.83536 -661.965 PRESSAVG: 45619500 9.66013 2.92116 44.9015 2.92116 -8.7619 -29.1742 44.9015 -29.1742 7.79185 GPRESSAVG: 45619500 8.11192 1.8529 45.8748 2.01126 -9.53154 -31.6419 43.623 -29.915 7.05312 TIMING: 45619500 CPU: 39927.4, 0.00898663/step Wall: 39927.4, 0.00898663/step, 10.935 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45619500 1910.4133 10231.5992 6880.8493 79.9876 -67616.8719 -812.7803 0.0000 0.0000 21792.1753 -27534.6275 307.9562 -49326.8028 -27368.3055 309.4023 -607.4184 -576.7961 310150.2030 2.8967 1.8778 LDB: ============= START OF LOAD BALANCING ============== 39931.1 LDB: ============== END OF LOAD BALANCING =============== 39931.1 LDB: =============== DONE WITH MIGRATION ================ 39931.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39931.5 LDB: Largest compute 280 load 0.040159 is 13.3% of average load 0.301192 LDB: Average compute 0.011369 is 3.8% of average load 0.301192 LDB: TIME 39931.5 LOAD: AVG 0.301192 MAX 0.324031 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39931.5 LOAD: AVG 0.301192 MAX 0.324031 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39931.5 LOAD: AVG 0.301192 MAX 0.319067 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39931.5 LDB: =============== DONE WITH MIGRATION ================ 39931.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45620000 140.833 24.2157 -74.1566 24.2157 -89.2615 -159.488 -74.1566 -159.488 -573.826 GPRESSURE: 45620000 185.77 -234.347 -143 144.956 -142.402 -104.764 -302.247 -256.867 -470.247 PRESSAVG: 45620000 3.52174 40.7398 58.4802 40.7398 15.4438 43.2062 58.4802 43.2062 -2.0934 GPRESSAVG: 45620000 1.09078 38.4699 56.4365 41.046 17.6432 44.924 59.6216 41.1262 -1.37732 TIMING: 45620000 CPU: 39931.9, 0.00896689/step Wall: 39931.9, 0.00896689/step, 10.9097 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45620000 1856.6261 10215.1812 6871.4962 88.7015 -67814.3118 -625.5873 0.0000 0.0000 21753.7953 -27654.0989 307.4139 -49407.8942 -27487.4355 307.8424 -174.0849 -142.2933 311435.6640 5.6240 5.7856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45620000 WRITING COORDINATES TO DCD FILE AT STEP 45620000 WRITING COORDINATES TO RESTART FILE AT STEP 45620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45620500 358.658 88.0869 -118.803 88.0869 622.243 -3.58965 -118.803 -3.58965 419.716 GPRESSURE: 45620500 547.464 259.533 -92.6064 10.2294 559.769 117.967 -166.131 -23.3824 361.22 PRESSAVG: 45620500 27.3855 32.4709 8.15317 32.4709 12.6842 41.4899 8.15317 41.4899 -17.8034 GPRESSAVG: 45620500 28.3184 30.7483 7.69167 34.4937 10.3529 42.2169 8.0434 42.701 -18.0643 TIMING: 45620500 CPU: 39936.4, 0.00895431/step Wall: 39936.4, 0.00895431/step, 10.8932 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45620500 1852.6265 10290.4483 6871.2512 84.3197 -67890.1925 -390.4157 0.0000 0.0000 21870.1249 -27311.8377 309.0578 -49181.9626 -27143.4257 308.7361 466.8721 489.4842 311589.7907 7.4221 6.8690 PRESSURE: 45621000 298.616 132.709 206.615 132.709 23.6633 -265.661 206.615 -265.661 258.74 GPRESSURE: 45621000 299.807 84.1228 344.903 -89.3792 -11.6953 -234.036 175.167 -238.176 316.772 PRESSAVG: 45621000 3.74338 8.77344 -12.6367 8.77344 -2.84755 12.0011 -12.6367 12.0011 -20.4939 GPRESSAVG: 45621000 3.67302 10.8211 -11.1085 8.94564 -3.19316 9.77869 -10.7181 10.7 -20.6034 TIMING: 45621000 CPU: 39940.8, 0.00888803/step Wall: 39940.8, 0.00888803/step, 10.8113 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45621000 1838.6475 10348.7486 6811.0310 73.4104 -67923.2486 -509.2753 0.0000 0.0000 22108.0610 -27252.6255 312.4202 -49360.6865 -27078.9002 309.2401 193.6733 201.6280 312343.2512 -6.5327 -6.7079 LDB: ============= START OF LOAD BALANCING ============== 39945.4 LDB: ============== END OF LOAD BALANCING =============== 39945.4 LDB: =============== DONE WITH MIGRATION ================ 39945.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39945.8 LDB: Largest compute 110 load 0.039511 is 13.2% of average load 0.300362 LDB: Average compute 0.011326 is 3.8% of average load 0.300362 LDB: TIME 39945.8 LOAD: AVG 0.300362 MAX 0.322145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39945.8 LOAD: AVG 0.300362 MAX 0.322145 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39945.8 LOAD: AVG 0.300362 MAX 0.317963 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39945.8 LDB: =============== DONE WITH MIGRATION ================ 39945.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45621500 -289.322 -78.5843 -150.428 -78.5843 -727.377 130.614 -150.428 130.614 -340.124 GPRESSURE: 45621500 -367.746 -77.7745 -23.2916 -62.8309 -751.605 -16.4046 -4.0141 336.23 -273.121 PRESSAVG: 45621500 21.5389 48.1643 4.84234 48.1643 -32.7232 15.3845 4.84234 15.3845 -25.4027 GPRESSAVG: 45621500 21.0264 45.7235 5.66125 47.9408 -33.4465 15.3607 3.29786 16.0152 -23.5751 TIMING: 45621500 CPU: 39945.3, 0.00896614/step Wall: 39945.3, 0.00896615/step, 10.9051 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45621500 1885.4659 10286.9863 6884.4918 83.9301 -67778.8643 -408.1815 0.0000 0.0000 21777.7648 -27268.4069 307.7526 -49046.1717 -27095.5068 310.3660 -452.2745 -464.1575 312879.6291 -12.1957 -11.9984 PRESSURE: 45622000 457.696 -216.976 279.77 -216.976 364.286 -235.926 279.77 -235.926 260.472 GPRESSURE: 45622000 302.539 -107.365 108.674 -255.009 480.805 -210.896 184.26 -240.996 303.819 PRESSAVG: 45622000 20.1297 0.622172 27.3616 0.622172 -81.6236 25.9345 27.3616 25.9345 0.386891 GPRESSAVG: 45622000 19.2486 2.96374 26.0632 0.389901 -82.9671 24.7856 25.6603 23.3671 0.637461 TIMING: 45622000 CPU: 39949.8, 0.00896147/step Wall: 39949.8, 0.00896147/step, 10.8981 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45622000 1890.9960 10464.5679 6851.4411 82.2229 -67747.2641 -566.4450 0.0000 0.0000 22105.2207 -26919.2605 312.3800 -49024.4812 -26743.5932 310.8113 360.8182 362.3875 312428.2176 -20.3690 -21.0270 PRESSURE: 45622500 315.795 131.984 -166.742 131.984 -171.147 136.885 -166.742 136.885 34.7352 GPRESSURE: 45622500 389.644 99.1298 -138.971 156.127 -245.023 -80.863 -60.3652 15.0241 161.114 PRESSAVG: 45622500 -3.38824 18.0977 -28.9079 18.0977 13.8955 81.6078 -28.9079 81.6078 -12.0082 GPRESSAVG: 45622500 -5.41208 15.2321 -29.7153 19.3265 14.8815 80.0803 -27.5718 81.0092 -12.3157 TIMING: 45622500 CPU: 39954.3, 0.00900732/step Wall: 39954.3, 0.00900732/step, 10.9527 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45622500 1845.5117 10420.3936 6866.6534 97.0376 -67825.6496 -578.7800 0.0000 0.0000 21855.2245 -27319.6088 308.8472 -49174.8333 -27155.3356 311.1996 59.7946 101.9119 311111.4496 -0.5003 -0.9488 LDB: ============= START OF LOAD BALANCING ============== 39959.8 LDB: ============== END OF LOAD BALANCING =============== 39959.8 LDB: =============== DONE WITH MIGRATION ================ 39959.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39960.2 LDB: Largest compute 110 load 0.041105 is 13.7% of average load 0.301122 LDB: Average compute 0.011330 is 3.8% of average load 0.301122 LDB: TIME 39960.2 LOAD: AVG 0.301122 MAX 0.321158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39960.2 LOAD: AVG 0.301122 MAX 0.321158 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39960.2 LOAD: AVG 0.301122 MAX 0.318475 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39960.2 LDB: =============== DONE WITH MIGRATION ================ 39960.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45623000 -213.881 104.741 163.349 104.741 -310.45 -478.689 163.349 -478.689 88.1126 GPRESSURE: 45623000 -248.807 78.3566 253.812 65.4669 -351.838 -356.463 129.377 -263.8 225.468 PRESSAVG: 45623000 -14.3815 15.2759 10.7013 15.2759 13.2319 -18.807 10.7013 -18.807 34.0718 GPRESSAVG: 45623000 -12.4021 14.2019 8.97526 15.8684 13.1646 -19.5352 10.837 -18.9277 34.8208 TIMING: 45623000 CPU: 39958.8, 0.00901282/step Wall: 39958.8, 0.00901282/step, 10.9581 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45623000 1908.3510 10186.8076 6867.0158 86.4058 -67753.0100 -697.6957 0.0000 0.0000 22047.7539 -27354.3717 311.5679 -49402.1256 -27175.6504 310.5009 -145.4061 -125.0587 311893.5675 10.9741 11.8611 PRESSURE: 45623500 24.8668 68.7705 49.9263 68.7705 49.0498 -256.93 49.9263 -256.93 -428.174 GPRESSURE: 45623500 42.7569 89.9753 157.642 222.944 -24.0956 -319.099 -75.1074 -214.064 -274.854 PRESSAVG: 45623500 -23.3453 49.758 -9.58542 49.758 -27.8192 3.63127 -9.58542 3.63127 -17.1126 GPRESSAVG: 45623500 -25.3675 52.2645 -7.91082 47.3241 -27.0244 2.96037 -7.33629 5.37752 -18.284 TIMING: 45623500 CPU: 39963.2, 0.0089351/step Wall: 39963.2, 0.0089351/step, 10.8623 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45623500 1883.0645 10458.7799 6850.7849 63.5208 -67911.5928 -495.2960 0.0000 0.0000 21855.4633 -27295.2755 308.8506 -49150.7387 -27125.5126 309.5051 -118.0857 -85.3975 310809.3049 -22.7590 -23.5586 PRESSURE: 45624000 -424.95 -64.108 -110.863 -64.108 336.006 96.8505 -110.863 96.8505 -233.697 GPRESSURE: 45624000 -397.023 39.7979 -57.0601 215.154 291.639 -23.8542 -61.8144 177.366 -115.874 PRESSAVG: 45624000 -36.8458 25.9723 33.0007 25.9723 -7.25216 -9.75998 33.0007 -9.75998 15.1917 GPRESSAVG: 45624000 -37.1209 26.0131 33.785 27.227 -11.4119 -9.34236 30.959 -9.85267 15.4701 TIMING: 45624000 CPU: 39967.7, 0.00895979/step Wall: 39967.7, 0.00895979/step, 10.8911 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45624000 1875.3328 10308.4030 6816.7552 84.1793 -67498.5223 -754.2538 0.0000 0.0000 22074.0451 -27094.0606 311.9395 -49168.1057 -26920.7070 311.0947 -107.5472 -73.7523 311667.7864 -9.6354 -11.0209 PRESSURE: 45624500 194.163 -52.7974 -214.301 -52.7974 202.966 -151.093 -214.301 -151.093 768.99 GPRESSURE: 45624500 290.589 -235.791 -10.606 10.7427 50.6575 -273.018 -222.483 -219.486 848.087 PRESSAVG: 45624500 -37.9047 95.1249 -1.01531 95.1249 -2.82974 -61.4563 -1.01531 -61.4563 32.7667 GPRESSAVG: 45624500 -38.2021 93.951 -0.13503 94.661 -2.37787 -61.8478 0.763786 -61.5237 32.0911 TIMING: 45624500 CPU: 39972.2, 0.00894507/step Wall: 39972.2, 0.00894507/step, 10.872 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45624500 1872.4631 10371.4498 6896.8669 85.9042 -68103.5936 -315.1336 0.0000 0.0000 21938.9786 -27253.0646 310.0308 -49192.0432 -27083.6341 310.1244 388.7063 396.4445 310788.1470 -2.6559 -2.8296 LDB: ============= START OF LOAD BALANCING ============== 39974.1 LDB: ============== END OF LOAD BALANCING =============== 39974.1 LDB: =============== DONE WITH MIGRATION ================ 39974.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39974.5 LDB: Largest compute 280 load 0.042508 is 14.1% of average load 0.300976 LDB: Average compute 0.011355 is 3.8% of average load 0.300976 LDB: TIME 39974.5 LOAD: AVG 0.300976 MAX 0.322553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39974.5 LOAD: AVG 0.300976 MAX 0.322553 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39974.5 LOAD: AVG 0.300976 MAX 0.318788 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39974.5 LDB: =============== DONE WITH MIGRATION ================ 39974.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45625000 376.682 237.21 170.605 237.21 -312.56 193.344 170.605 193.344 651.077 GPRESSURE: 45625000 380.941 331.218 -64.3271 -22.6591 -263.839 88.0245 -132.071 277.401 614.043 PRESSAVG: 45625000 -33.8314 20.3362 -14.805 20.3362 52.8512 16.5671 -14.805 16.5671 4.35145 GPRESSAVG: 45625000 -31.3982 21.589 -12.7384 17.4114 51.4126 15.6434 -15.1554 18.21 4.59478 TIMING: 45625000 CPU: 39976.7, 0.00901447/step Wall: 39976.7, 0.00901447/step, 10.9551 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45625000 1855.2853 10341.9294 6856.5947 94.2207 -67875.4727 -461.6879 0.0000 0.0000 21928.0370 -27261.0936 309.8762 -49189.1306 -27092.2054 310.6363 238.3998 243.7150 311342.5096 7.7904 8.2031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45625000 WRITING COORDINATES TO DCD FILE AT STEP 45625000 WRITING COORDINATES TO RESTART FILE AT STEP 45625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45625500 -443.171 -38.5984 -217.18 -38.5984 -619.929 -67.1416 -217.18 -67.1416 405.229 GPRESSURE: 45625500 -449.485 -33.1411 -244.008 -79.8815 -402.335 -66.4001 -61.3545 -129.049 290.025 PRESSAVG: 45625500 -6.42069 -12.6858 -14.4779 -12.6858 -6.70112 -51.6294 -14.4779 -51.6294 -17.8213 GPRESSAVG: 45625500 -7.36502 -11.1309 -17.2336 -14.0862 -4.84745 -54.4477 -15.2009 -50.5972 -18.5601 TIMING: 45625500 CPU: 39981.3, 0.00910186/step Wall: 39981.3, 0.00910186/step, 11.06 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45625500 1895.3773 10377.5704 6843.6297 79.3367 -67821.3976 -656.3579 0.0000 0.0000 21893.9664 -27387.8749 309.3947 -49281.8413 -27218.9010 309.5381 -219.2900 -187.2647 311435.4612 -10.3144 -10.2575 PRESSURE: 45626000 509.938 -78.0327 211.27 -78.0327 163.828 89.7294 211.27 89.7294 -40.6856 GPRESSURE: 45626000 505.045 163.155 189.332 -225.455 153.269 -44.4374 29.059 108.997 66.3437 PRESSAVG: 45626000 -22.5809 7.92489 10.9045 7.92489 -14.0838 -53.3971 10.9045 -53.3971 -10.3379 GPRESSAVG: 45626000 -23.2145 11.5188 9.76014 7.06892 -16.4572 -52.9448 10.3151 -54.26 -10.4888 TIMING: 45626000 CPU: 39985.7, 0.00897462/step Wall: 39985.7, 0.00897462/step, 10.9042 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45626000 1856.6344 10295.5670 6783.9116 91.2179 -68015.7778 -428.4759 0.0000 0.0000 21726.3130 -27690.6096 307.0255 -49416.9226 -27520.2129 309.1046 211.0269 241.5526 310331.9241 -15.6675 -16.7202 LDB: ============= START OF LOAD BALANCING ============== 39988.6 LDB: ============== END OF LOAD BALANCING =============== 39988.6 LDB: =============== DONE WITH MIGRATION ================ 39988.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 39988.9 LDB: Largest compute 2539 load 0.037278 is 12.4% of average load 0.301128 LDB: Average compute 0.011392 is 3.8% of average load 0.301128 LDB: TIME 39988.9 LOAD: AVG 0.301128 MAX 0.321886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 39988.9 LOAD: AVG 0.301128 MAX 0.321886 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 39988.9 LOAD: AVG 0.301128 MAX 0.318996 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 39989 LDB: =============== DONE WITH MIGRATION ================ 39989 Info: useSync: 1 useProxySync: 0 PRESSURE: 45626500 160.082 224.274 -33.1461 224.274 -71.5756 -244.701 -33.1461 -244.701 685.477 GPRESSURE: 45626500 220.593 75.6231 27.3417 183.675 -2.70018 -345.333 -86.9349 -291.864 651.141 PRESSAVG: 45626500 -39.137 39.8502 12.14 39.8502 62.6561 -49.855 12.14 -49.855 -8.3808 GPRESSAVG: 45626500 -38.0339 38.3939 12.9615 38.2302 61.9628 -48.7605 12.4149 -50.3307 -10.7129 TIMING: 45626500 CPU: 39990.2, 0.00892238/step Wall: 39990.2, 0.00892237/step, 10.8394 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45626500 1800.5405 10287.6581 6858.8524 94.2173 -67823.1610 -564.1471 0.0000 0.0000 21705.5618 -27640.4780 306.7323 -49346.0399 -27462.1643 307.7062 257.9946 289.6780 311409.9603 5.0461 4.4053 PRESSURE: 45627000 553.004 -124.737 -153.106 -124.737 655.63 -79.7595 -153.106 -79.7595 160.697 GPRESSURE: 45627000 519.569 -65.5807 -259.107 -162.745 737.832 69.1223 -91.6523 -187.253 189.343 PRESSAVG: 45627000 2.33013 -2.13896 -25.7103 -2.13896 43.6657 -30.0581 -25.7103 -30.0581 -8.3213 GPRESSAVG: 45627000 5.75994 -2.86675 -26.0793 0.930381 42.7829 -30.3965 -24.3395 -29.0875 -9.51733 TIMING: 45627000 CPU: 39994.6, 0.00888355/step Wall: 39994.6, 0.00888355/step, 10.791 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45627000 1893.1850 10320.7893 6786.1777 74.6426 -68019.3300 -418.2210 0.0000 0.0000 21984.2395 -27378.5169 310.6704 -49362.7565 -27211.2840 309.2340 456.4436 482.2477 310036.5037 12.5582 13.0085 PRESSURE: 45627500 -460.254 22.4619 206.941 22.4619 -138.822 -115.471 206.941 -115.471 -732.331 GPRESSURE: 45627500 -357.664 -55.5312 155.762 19.5091 -183.493 -157.631 -68.8823 -108.072 -753.337 PRESSAVG: 45627500 -43.1209 18.083 -59.0529 18.083 23.5832 -30.9284 -59.0529 -30.9284 -4.55424 GPRESSAVG: 45627500 -44.6905 20.435 -56.4407 14.3476 26.6025 -31.4434 -59.1471 -30.8199 -3.05159 TIMING: 45627500 CPU: 39999.1, 0.00890895/step Wall: 39999.1, 0.00890895/step, 10.8207 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45627500 1890.5961 10254.6195 6855.8681 79.6047 -67625.9449 -849.0058 0.0000 0.0000 21925.4086 -27468.8536 309.8390 -49394.2622 -27296.4582 309.0443 -443.8025 -431.4978 310011.1894 -8.0307 -7.0465 LDB: ============= START OF LOAD BALANCING ============== 40002.8 LDB: ============== END OF LOAD BALANCING =============== 40002.8 LDB: =============== DONE WITH MIGRATION ================ 40002.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40003.2 LDB: Largest compute 280 load 0.040051 is 13.3% of average load 0.301570 LDB: Average compute 0.011383 is 3.8% of average load 0.301570 LDB: TIME 40003.2 LOAD: AVG 0.30157 MAX 0.3244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40003.2 LOAD: AVG 0.30157 MAX 0.3244 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40003.2 LOAD: AVG 0.30157 MAX 0.319475 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40003.2 LDB: =============== DONE WITH MIGRATION ================ 40003.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45628000 459.488 90.548 6.57314 90.548 -406.864 -124.761 6.57314 -124.761 -407.332 GPRESSURE: 45628000 294.138 -91.5054 40.9855 -29.6715 -361.611 -220.308 -121.169 87.6727 -211.891 PRESSAVG: 45628000 -11.8122 51.1871 4.26667 51.1871 16.4386 31.1425 4.26667 31.1425 31.5465 GPRESSAVG: 45628000 -11.6374 50.5801 4.59562 52.6548 17.8197 33.8607 5.07204 29.9994 30.4548 TIMING: 45628000 CPU: 40003.6, 0.00892941/step Wall: 40003.6, 0.00892941/step, 10.8443 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45628000 1781.4020 10295.1785 6831.7248 81.7525 -67509.8809 -734.5651 0.0000 0.0000 22001.9054 -27252.4829 310.9200 -49254.3883 -27072.1370 309.2049 -118.2361 -93.1216 311436.7171 12.0576 12.2124 PRESSURE: 45628500 -276.062 301.907 114.729 301.907 139.007 -429.737 114.729 -429.737 -19.1045 GPRESSURE: 45628500 -193.219 126.2 83.6481 179.028 201.22 -459.035 35.0411 -494.058 -106.071 PRESSAVG: 45628500 -54.6063 -22.4869 -5.94307 -22.4869 6.41702 -4.85421 -5.94307 -4.85421 -30.5551 GPRESSAVG: 45628500 -54.9453 -22.8188 -5.50547 -23.9925 6.67696 -3.83165 -6.47631 -4.31371 -28.7892 TIMING: 45628500 CPU: 40008, 0.00889166/step Wall: 40008, 0.00889166/step, 10.7972 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45628500 1856.0582 10401.4026 6897.3572 71.2423 -67863.2890 -682.2706 0.0000 0.0000 21990.4499 -27329.0494 310.7582 -49319.4993 -27165.8251 310.1172 -52.0532 -32.6899 310415.2264 -26.2481 -25.6859 PRESSURE: 45629000 -382.243 150.984 -173.827 150.984 -441.531 302.827 -173.827 302.827 211.79 GPRESSURE: 45629000 -421.632 131.392 -293.848 24.1004 -463.083 94.9342 6.66941 178.984 227.892 PRESSAVG: 45629000 87.8568 -13.5097 -15.8839 -13.5097 -20.3744 64.8698 -15.8839 64.8698 32.385 GPRESSAVG: 45629000 88.5908 -13.7292 -15.8349 -14.0766 -19.9977 64.3803 -14.2454 67.2033 32.0144 TIMING: 45629000 CPU: 40012.5, 0.00892135/step Wall: 40012.5, 0.00892135/step, 10.832 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45629000 1898.9015 10353.1068 6869.5864 75.3130 -67286.4386 -906.9935 0.0000 0.0000 21857.2133 -27139.3111 308.8753 -48996.5244 -26960.4375 310.8317 -203.9944 -218.9411 311253.3829 33.2891 33.5358 LDB: ============= START OF LOAD BALANCING ============== 40017.1 LDB: ============== END OF LOAD BALANCING =============== 40017.1 LDB: =============== DONE WITH MIGRATION ================ 40017.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40017.5 LDB: Largest compute 136 load 0.037439 is 12.4% of average load 0.301051 LDB: Average compute 0.011357 is 3.8% of average load 0.301051 LDB: TIME 40017.5 LOAD: AVG 0.301051 MAX 0.321877 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40017.5 LOAD: AVG 0.301051 MAX 0.321877 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40017.5 LOAD: AVG 0.301051 MAX 0.318791 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40017.5 LDB: =============== DONE WITH MIGRATION ================ 40017.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45629500 454.252 325.647 -50.9274 325.647 458.317 401.186 -50.9274 401.186 70.4262 GPRESSURE: 45629500 432.24 304.225 19.1241 169.8 397.584 235.254 -80.4427 46.9908 214.018 PRESSAVG: 45629500 38.8834 32.414 31.9387 32.414 -56.7006 -24.6495 31.9387 -24.6495 -2.81532 GPRESSAVG: 45629500 39.4308 30.7862 29.2092 31.6452 -58.7644 -24.7273 32.7379 -25.105 -3.60998 TIMING: 45629500 CPU: 40016.9, 0.00895461/step Wall: 40016.9, 0.00895461/step, 10.8711 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45629500 1885.4097 10404.9073 6832.6732 91.8606 -67866.8765 -599.4723 0.0000 0.0000 21838.6453 -27412.8527 308.6129 -49251.4980 -27241.5822 308.9528 327.6652 347.9472 310734.2821 -6.8775 -7.6479 PRESSURE: 45630000 240.753 -187.809 206.705 -187.809 407.69 -430.904 206.705 -430.904 -557.632 GPRESSURE: 45630000 252.752 -158.431 269.562 -201.341 281.758 -437.167 -35.9377 -392.849 -419.558 PRESSAVG: 45630000 57.8232 24.5275 -4.28929 24.5275 -48.7702 -1.28938 -4.28929 -1.28938 -20.7927 GPRESSAVG: 45630000 56.0142 26.0002 -3.26961 24.704 -49.574 -2.64794 -7.51242 -3.52177 -18.8216 TIMING: 45630000 CPU: 40021.4, 0.00892781/step Wall: 40021.4, 0.00892781/step, 10.8374 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45630000 1882.6808 10489.2717 6849.8828 87.9838 -67753.0696 -675.2240 0.0000 0.0000 22133.9763 -26984.4983 312.7864 -49118.4745 -26813.2375 309.5141 30.2702 38.3173 311453.5482 -3.9132 -4.1272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45630000 WRITING COORDINATES TO DCD FILE AT STEP 45630000 WRITING COORDINATES TO RESTART FILE AT STEP 45630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45630500 318.772 44.2509 -241.573 44.2509 -416.856 -151.677 -241.573 -151.677 -574.593 GPRESSURE: 45630500 269.01 69.4107 -122.345 -4.74479 -285.287 -144.112 -252.959 -163.589 -660.445 PRESSAVG: 45630500 11.97 -14.4505 -0.748586 -14.4505 -82.9717 5.49752 -0.748586 5.49752 -19.1025 GPRESSAVG: 45630500 12.0177 -15.0868 -0.911692 -13.2152 -81.9888 7.74181 -1.98759 6.11242 -19.6334 TIMING: 45630500 CPU: 40025.9, 0.00892786/step Wall: 40025.9, 0.00892786/step, 10.8362 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45630500 1932.8157 10367.0921 6877.1156 66.4270 -67541.6136 -729.6416 0.0000 0.0000 21840.1465 -27187.6582 308.6341 -49027.8048 -27012.3915 310.9323 -224.2257 -225.5737 311129.3392 -30.0347 -29.8682 LDB: ============= START OF LOAD BALANCING ============== 40031.4 LDB: ============== END OF LOAD BALANCING =============== 40031.4 LDB: =============== DONE WITH MIGRATION ================ 40031.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40031.7 LDB: Largest compute 280 load 0.039291 is 13.0% of average load 0.301160 LDB: Average compute 0.011368 is 3.8% of average load 0.301160 LDB: TIME 40031.7 LOAD: AVG 0.30116 MAX 0.323853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40031.7 LOAD: AVG 0.30116 MAX 0.323853 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40031.7 LOAD: AVG 0.30116 MAX 0.318931 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40031.7 LDB: =============== DONE WITH MIGRATION ================ 40031.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45631000 37.4791 -174.198 -212.273 -174.198 67.2608 -131.535 -212.273 -131.535 259.448 GPRESSURE: 45631000 115.187 -207 -8.66139 -99.4552 -141.061 -62.4069 -170.139 -134.736 419.187 PRESSAVG: 45631000 79.8725 -5.42987 -51.3913 -5.42987 -83.8291 9.59966 -51.3913 9.59966 0.0384037 GPRESSAVG: 45631000 80.2988 -5.29099 -51.6486 -6.95222 -83.0303 8.82592 -49.9596 9.82642 -1.13195 TIMING: 45631000 CPU: 40030.3, 0.00891764/step Wall: 40030.3, 0.00891763/step, 10.8225 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45631000 1885.3288 10400.9375 6889.8371 76.4373 -67782.0136 -525.5074 0.0000 0.0000 21968.8006 -27086.1797 310.4522 -49054.9803 -26906.3077 310.0227 121.3961 131.1042 311505.3135 -1.3060 -1.2878 PRESSURE: 45631500 -219.8 -20.8209 -138.303 -20.8209 -431.97 -87.9912 -138.303 -87.9912 -568.789 GPRESSURE: 45631500 -391.637 -11.0591 -47.9499 0.409854 -342.993 -116.229 -174.556 26.9233 -511.03 PRESSAVG: 45631500 49.8735 -25.8904 12.8523 -25.8904 0.727552 76.6092 12.8523 76.6092 24.6927 GPRESSAVG: 45631500 49.5431 -25.0755 12.6946 -24.8045 2.22285 76.4087 11.2227 76.3993 26.2091 TIMING: 45631500 CPU: 40034.7, 0.00882008/step Wall: 40034.7, 0.00882009/step, 10.7029 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45631500 1863.5228 10274.6517 6937.8427 86.8739 -67515.6318 -874.4552 0.0000 0.0000 21958.1932 -27269.0026 310.3023 -49227.1958 -27098.0447 310.3919 -406.8531 -415.2198 310931.0749 25.0979 25.9917 PRESSURE: 45632000 -556.316 185.569 117.708 185.569 -786.513 -127.385 117.708 -127.385 334.635 GPRESSURE: 45632000 -374.836 264.846 79.3543 338.102 -688.557 -263.415 81.4242 106.437 184.02 PRESSAVG: 45632000 51.1054 -3.341 -3.36329 -3.341 -66.1284 14.4891 -3.36329 14.4891 8.22661 GPRESSAVG: 45632000 50.0815 -2.20536 -6.85992 -2.61895 -63.506 16.7478 -3.21537 14.7395 8.00277 TIMING: 45632000 CPU: 40039.2, 0.00885545/step Wall: 40039.2, 0.00885545/step, 10.7446 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45632000 1894.4502 10249.5352 6929.4296 93.7520 -67405.8747 -924.1159 0.0000 0.0000 21841.4879 -27321.3357 308.6531 -49162.8235 -27154.8328 310.1875 -336.0646 -293.1242 311450.6539 -2.2654 -1.8072 PRESSURE: 45632500 602.382 -219.117 80.3526 -219.117 58.5966 -352.784 80.3526 -352.784 30.9675 GPRESSURE: 45632500 753.956 -165.568 253.642 -129.041 10.7636 -340.857 -88.8578 -244.078 15.4122 PRESSAVG: 45632500 51.8983 10.9725 -8.93874 10.9725 -47.6761 44.9292 -8.93874 44.9292 -26.9027 GPRESSAVG: 45632500 53.2071 11.6121 -6.41585 10.8841 -48.7025 45.0907 -7.15904 47.0091 -27.2151 TIMING: 45632500 CPU: 40043.6, 0.00888769/step Wall: 40043.6, 0.00888769/step, 10.7825 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45632500 1871.5197 10213.3237 6809.0145 77.7943 -68009.3984 -307.0899 0.0000 0.0000 21990.8503 -27353.9858 310.7638 -49344.8361 -27183.4377 309.4200 230.6488 260.0439 310844.9220 -7.5602 -7.5702 LDB: ============= START OF LOAD BALANCING ============== 40045.6 LDB: ============== END OF LOAD BALANCING =============== 40045.6 LDB: =============== DONE WITH MIGRATION ================ 40045.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40045.9 LDB: Largest compute 280 load 0.040904 is 13.6% of average load 0.300548 LDB: Average compute 0.011322 is 3.8% of average load 0.300548 LDB: TIME 40045.9 LOAD: AVG 0.300548 MAX 0.319667 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40045.9 LOAD: AVG 0.300548 MAX 0.319667 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40045.9 LOAD: AVG 0.300548 MAX 0.317919 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40045.9 LDB: =============== DONE WITH MIGRATION ================ 40045.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45633000 -744.464 -181.923 -356.307 -181.923 684.631 3.76417 -356.307 3.76417 -418.591 GPRESSURE: 45633000 -544.597 -46.6743 -292.858 -228.604 537.074 36.457 -444.355 141.64 -429.785 PRESSAVG: 45633000 -35.6706 10.8923 20.3454 10.8923 -7.47164 43.8446 20.3454 43.8446 -40.5236 GPRESSAVG: 45633000 -33.4017 10.6489 21.1585 11.3798 -8.55446 44.5856 19.794 43.3614 -42.1971 TIMING: 45633000 CPU: 40048.1, 0.00894365/step Wall: 40048.1, 0.00894365/step, 10.8491 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45633000 1902.6075 10574.0042 6876.1003 79.2299 -68034.1919 -633.1375 0.0000 0.0000 21902.5478 -27332.8398 309.5160 -49235.3876 -27165.1263 310.4087 -159.4750 -145.7694 310317.8148 -27.8886 -28.0511 PRESSURE: 45633500 -171.536 293.856 362.654 293.856 -537.751 119.909 362.654 119.909 -368.93 GPRESSURE: 45633500 -97.687 227.159 428.167 243.979 -567.381 13.6536 160.956 228.839 -378.418 PRESSAVG: 45633500 40.4257 22.9308 -0.115834 22.9308 -55.5334 88.0638 -0.115834 88.0638 -11.6775 GPRESSAVG: 45633500 40.9431 25.0477 -0.856201 20.8578 -56.6437 87.4469 -0.179209 86.6771 -9.77427 TIMING: 45633500 CPU: 40052.6, 0.00895705/step Wall: 40052.6, 0.00895705/step, 10.8642 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45633500 1939.9238 10425.0895 6852.4629 82.7861 -67822.3962 -594.9315 0.0000 0.0000 21792.3293 -27324.7361 307.9584 -49117.0654 -27162.1785 310.0827 -359.4056 -347.8286 311314.0919 -8.9284 -8.4916 PRESSURE: 45634000 -306.11 37.8929 186.742 37.8929 -639.013 -598.54 186.742 -598.54 -537.674 GPRESSURE: 45634000 -300.508 -7.18519 286.948 2.51982 -633.988 -596.787 187.311 -295.41 -526.753 PRESSAVG: 45634000 28.6448 -3.14002 -33.9919 -3.14002 -51.0209 60.521 -33.9919 60.521 -2.3252 GPRESSAVG: 45634000 28.0691 -4.51936 -34.0222 -3.42638 -51.5311 59.2728 -33.7361 61.6289 -2.18215 TIMING: 45634000 CPU: 40057, 0.00896059/step Wall: 40057, 0.00896059/step, 10.8672 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45634000 1869.7377 10383.0779 6874.9827 71.1693 -67751.4439 -582.3902 0.0000 0.0000 21808.1487 -27326.7177 308.1820 -49134.8665 -27158.4752 310.1485 -494.2655 -487.0829 311046.2869 -8.2338 -8.5481 LDB: ============= START OF LOAD BALANCING ============== 40059.9 LDB: ============== END OF LOAD BALANCING =============== 40059.9 LDB: =============== DONE WITH MIGRATION ================ 40059.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40060.2 LDB: Largest compute 136 load 0.041898 is 14.0% of average load 0.300270 LDB: Average compute 0.011366 is 3.8% of average load 0.300270 LDB: TIME 40060.3 LOAD: AVG 0.30027 MAX 0.323481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40060.3 LOAD: AVG 0.30027 MAX 0.323481 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40060.3 LOAD: AVG 0.30027 MAX 0.317499 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40060.3 LDB: =============== DONE WITH MIGRATION ================ 40060.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45634500 -93.0049 163.657 381.962 163.657 -384.397 -55.9744 381.962 -55.9744 -326.122 GPRESSURE: 45634500 -17.968 150.134 512.825 344.191 -493.35 23.73 347.079 -188.868 -213.748 PRESSAVG: 45634500 100.827 1.21681 40.8163 1.21681 -61.0623 -12.8751 40.8163 -12.8751 -10.153 GPRESSAVG: 45634500 101.608 1.23784 40.9185 1.40687 -63.1596 -12.3712 41.0296 -12.1394 -8.52635 TIMING: 45634500 CPU: 40061.5, 0.00894222/step Wall: 40061.5, 0.00894222/step, 10.8437 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45634500 1851.7598 10451.1228 6831.3705 83.6733 -67753.3190 -582.5548 0.0000 0.0000 21896.1194 -27221.8281 309.4251 -49117.9474 -27057.4857 309.7344 -267.8415 -241.6889 312235.1810 9.8705 9.9740 PRESSURE: 45635000 -22.4119 173.502 -90.8323 173.502 220.7 -164.634 -90.8323 -164.634 -47.2128 GPRESSURE: 45635000 25.6021 145.66 -194.415 102.797 209.892 -65.7696 -134.656 -130.049 13.4763 PRESSAVG: 45635000 114.663 -14.7302 27.5308 -14.7302 -39.8015 23.0029 27.5308 23.0029 -25.2868 GPRESSAVG: 45635000 116.287 -14.0061 29.2886 -15.4618 -38.8208 24.4636 26.7355 23.3759 -25.6282 TIMING: 45635000 CPU: 40066, 0.00889678/step Wall: 40066, 0.00889678/step, 10.7873 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45635000 1919.7922 10398.2125 6833.0821 76.5490 -67585.6366 -645.5282 0.0000 0.0000 22051.4137 -26952.1154 311.6197 -49003.5291 -26778.1130 310.9533 50.3585 82.9902 310824.1567 16.5250 17.2795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45635000 WRITING COORDINATES TO DCD FILE AT STEP 45635000 WRITING COORDINATES TO RESTART FILE AT STEP 45635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45635500 -336.126 -526.779 -76.5691 -526.779 -168.782 330.675 -76.5691 330.675 98.8581 GPRESSURE: 45635500 -193.706 -512.341 76.8897 -465.417 -146.272 238.152 -166.528 181.992 -53.78 PRESSAVG: 45635500 38.0573 9.18159 17.0288 9.18159 -73.9206 4.8007 17.0288 4.8007 5.97329 GPRESSAVG: 45635500 38.4991 6.53702 15.702 9.0788 -73.1092 4.16738 16.6619 6.15711 6.08769 TIMING: 45635500 CPU: 40070.4, 0.00896672/step Wall: 40070.4, 0.00896671/step, 10.8709 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45635500 1865.5591 10401.4800 6849.6328 94.2635 -67310.2810 -809.9161 0.0000 0.0000 21965.7445 -26943.5171 310.4090 -48909.2616 -26768.5618 311.8501 -135.3501 -131.2525 312772.1115 -9.9633 -9.5075 LDB: ============= START OF LOAD BALANCING ============== 40074.2 LDB: ============== END OF LOAD BALANCING =============== 40074.2 LDB: =============== DONE WITH MIGRATION ================ 40074.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40074.5 LDB: Largest compute 136 load 0.038982 is 13.0% of average load 0.300786 LDB: Average compute 0.011332 is 3.8% of average load 0.300786 LDB: TIME 40074.5 LOAD: AVG 0.300786 MAX 0.324725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40074.5 LOAD: AVG 0.300786 MAX 0.324725 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40074.5 LOAD: AVG 0.300786 MAX 0.318587 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40074.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40074.5 PRESSURE: 45636000 -83.4818 176.189 -140.297 176.189 292.389 -24.3916 -140.297 -24.3916 18.4017 GPRESSURE: 45636000 -10.6439 300.574 -247.44 116.347 190.929 -42.3255 -143.282 -68.0762 132.14 PRESSAVG: 45636000 -10.4832 -35.9962 18.1739 -35.9962 -23.8126 -64.605 18.1739 -64.605 -19.5321 GPRESSAVG: 45636000 -10.458 -34.0121 16.8736 -38.0088 -23.6086 -63.931 17.2524 -65.1274 -16.7469 TIMING: 45636000 CPU: 40074.9, 0.0088959/step Wall: 40074.9, 0.0088959/step, 10.7838 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45636000 1823.6078 10322.8549 6783.9197 79.7964 -67434.3117 -750.3085 0.0000 0.0000 22170.6765 -27003.7648 313.3050 -49174.4413 -26829.9515 311.4991 75.7696 104.1418 312781.0302 -17.9426 -16.9379 PRESSURE: 45636500 344.754 142.098 -492.985 142.098 -293.423 -123.261 -492.985 -123.261 197.273 GPRESSURE: 45636500 348.621 -91.1548 -602.478 47.8898 -256.79 -265.995 -146.419 -242.483 191.412 PRESSAVG: 45636500 25.207 20.4517 5.26498 20.4517 -69.7034 4.65067 5.26498 4.65067 36.7962 GPRESSAVG: 45636500 25.1413 20.2203 6.1609 20.155 -69.5635 6.18982 5.65141 5.84049 36.7781 TIMING: 45636500 CPU: 40079.3, 0.00883156/step Wall: 40079.3, 0.00883156/step, 10.7046 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45636500 1905.7982 10204.4803 6871.6856 84.1053 -67720.6418 -340.9986 0.0000 0.0000 21786.9272 -27208.6437 307.8821 -48995.5709 -27035.6346 311.1240 82.8679 94.4145 311355.6862 -2.5667 -2.5480 PRESSURE: 45637000 -42.5102 -275.828 255.592 -275.828 140.097 18.518 255.592 18.518 -21.2194 GPRESSURE: 45637000 -40.9793 -237.755 -70.9757 -210.676 234.239 -88.4275 484.987 65.5246 -10.8422 PRESSAVG: 45637000 39.2637 8.1443 -32.5224 8.1443 -80.9631 -84.9689 -32.5224 -84.9689 8.1546 GPRESSAVG: 45637000 37.4911 10.3575 -32.4561 6.43739 -82.6653 -87.2158 -32.4107 -84.6493 9.1726 TIMING: 45637000 CPU: 40083.8, 0.00887624/step Wall: 40083.8, 0.00887624/step, 10.7575 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45637000 1876.8735 10251.8804 6846.4462 75.5786 -67735.5790 -536.1381 0.0000 0.0000 21963.1622 -27257.7763 310.3725 -49220.9385 -27087.7080 310.5577 25.4559 60.8058 311263.0842 -11.1816 -12.0005 LDB: ============= START OF LOAD BALANCING ============== 40088.4 LDB: ============== END OF LOAD BALANCING =============== 40088.4 LDB: =============== DONE WITH MIGRATION ================ 40088.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40088.7 LDB: Largest compute 136 load 0.039187 is 13.0% of average load 0.301107 LDB: Average compute 0.011356 is 3.8% of average load 0.301107 LDB: TIME 40088.7 LOAD: AVG 0.301107 MAX 0.323629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40088.7 LOAD: AVG 0.301107 MAX 0.323629 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40088.7 LOAD: AVG 0.301107 MAX 0.319134 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40088.7 LDB: =============== DONE WITH MIGRATION ================ 40088.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45637500 446.825 355.839 -15.3856 355.839 280.335 -120.553 -15.3856 -120.553 -815.107 GPRESSURE: 45637500 470.23 300.738 32.0403 243.039 217.478 17.557 30.9223 -97.3261 -764.399 PRESSAVG: 45637500 61.8839 -50.2863 12.7675 -50.2863 -103.483 -47.2077 12.7675 -47.2077 -2.87588 GPRESSAVG: 45637500 60.9958 -51.126 12.3685 -49.697 -103.111 -45.7783 14.2442 -47.2161 -3.36797 TIMING: 45637500 CPU: 40088.2, 0.00893248/step Wall: 40088.2, 0.00893248/step, 10.8244 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45637500 1897.8533 10414.2853 6852.5539 92.7975 -67691.3248 -563.2051 0.0000 0.0000 21781.7945 -27215.2455 307.8095 -48997.0400 -27046.4030 310.8697 -29.3159 -25.5638 311324.5278 -14.8251 -15.1612 PRESSURE: 45638000 -405.435 -368.344 -186.815 -368.344 -321.933 610.111 -186.815 610.111 -136.916 GPRESSURE: 45638000 -302.896 -430.87 -304.913 -479.478 -408.652 449.482 -386.456 582.925 -98.6674 PRESSAVG: 45638000 0.929097 5.40516 66.3316 5.40516 -37.515 -40.0615 66.3316 -40.0615 5.09218 GPRESSAVG: 45638000 -0.906506 5.50246 64.7983 7.24267 -38.5559 -41.9158 66.4524 -39.5008 5.61872 TIMING: 45638000 CPU: 40092.7, 0.00894222/step Wall: 40092.7, 0.00894222/step, 10.835 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45638000 1863.7009 10243.6625 6810.9448 81.9756 -67562.1377 -827.5569 0.0000 0.0000 21998.9735 -27390.4372 310.8786 -49389.4107 -27225.6441 309.9809 -288.0946 -270.0717 311547.8276 -10.4979 -11.2812 PRESSURE: 45638500 139.91 5.05337 -402.888 5.05337 259.686 -120.85 -402.888 -120.85 -418.064 GPRESSURE: 45638500 148.515 -44.8559 -291.968 -37.5075 280.207 -1.43276 -406.068 -18.4007 -415.587 PRESSAVG: 45638500 68.7749 45.0177 -14.465 45.0177 -82.5017 -1.88726 -14.465 -1.88726 -0.196979 GPRESSAVG: 45638500 67.5121 42.9731 -15.1638 45.4302 -84.3253 -2.17996 -13.326 -2.84163 0.0757063 TIMING: 45638500 CPU: 40097.1, 0.00890944/step Wall: 40097.1, 0.00890944/step, 10.794 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45638500 1851.8796 10404.9681 6869.3740 75.0003 -67853.1989 -666.1995 0.0000 0.0000 21975.1273 -27343.0491 310.5416 -49318.1764 -27173.7398 309.5814 -6.1558 4.3782 309530.3750 -4.6413 -5.5792 LDB: ============= START OF LOAD BALANCING ============== 40102.6 LDB: ============== END OF LOAD BALANCING =============== 40102.6 LDB: =============== DONE WITH MIGRATION ================ 40102.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40103 LDB: Largest compute 2530 load 0.039180 is 13.0% of average load 0.301186 LDB: Average compute 0.011372 is 3.8% of average load 0.301186 LDB: TIME 40103 LOAD: AVG 0.301186 MAX 0.322319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40103 LOAD: AVG 0.301186 MAX 0.322319 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40103 LOAD: AVG 0.301186 MAX 0.31886 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40103 LDB: =============== DONE WITH MIGRATION ================ 40103 Info: useSync: 1 useProxySync: 0 PRESSURE: 45639000 -358.887 200.019 312.547 200.019 550.718 150.732 312.547 150.732 388.91 GPRESSURE: 45639000 -135.704 84.1041 338.471 181.021 498.242 3.23016 143.201 164.649 288.698 PRESSAVG: 45639000 59.6821 36.8234 -72.1871 36.8234 -9.87508 -28.603 -72.1871 -28.603 4.66046 GPRESSAVG: 45639000 59.3579 35.9679 -71.7992 35.109 -10.2896 -28.2721 -72.9864 -29.668 5.76001 TIMING: 45639000 CPU: 40101.6, 0.00894342/step Wall: 40101.6, 0.00894342/step, 10.834 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45639000 1817.8141 10445.7515 6870.9691 78.0479 -67511.9694 -813.8362 0.0000 0.0000 21819.2038 -27294.0192 308.3382 -49113.2230 -27124.4423 309.8236 193.5803 217.0786 310982.8052 18.1558 18.2761 PRESSURE: 45639500 -374.758 -4.26867 -247.309 -4.26867 -443.601 323.864 -247.309 323.864 92.5303 GPRESSURE: 45639500 -203.567 41.1733 -131.998 155.387 -600.69 302.681 -142.296 172.821 149.323 PRESSAVG: 45639500 52.0847 -14.3686 -24.18 -14.3686 -17.7662 9.17974 -24.18 9.17974 0.557698 GPRESSAVG: 45639500 51.9488 -14.5757 -23.9822 -12.9518 -16.7159 8.91167 -22.7288 9.31261 0.448033 TIMING: 45639500 CPU: 40106, 0.00885944/step Wall: 40106, 0.00885944/step, 10.731 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45639500 1810.9353 10316.9936 6841.6143 76.6531 -67673.8706 -835.2069 0.0000 0.0000 21970.5323 -27492.3489 310.4767 -49462.8812 -27323.6361 308.5542 -241.9428 -218.3114 310322.8461 11.6254 11.8937 PRESSURE: 45640000 -21.0535 217.205 -19.6418 217.205 -380.82 -156.642 -19.6418 -156.642 -268.976 GPRESSURE: 45640000 -26.2129 422.507 60.6141 248.685 -328.8 -201.57 -86.8361 -154.927 -281.163 PRESSAVG: 45640000 61.7593 22.4096 -2.77579 22.4096 -48.2096 -7.81412 -2.77579 -7.81412 -17.5884 GPRESSAVG: 45640000 63.1649 22.6267 -1.80585 21.5341 -49.7774 -7.36244 -2.97598 -7.72781 -17.1365 TIMING: 45640000 CPU: 40110.5, 0.00891435/step Wall: 40110.5, 0.00891435/step, 10.7963 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45640000 1937.3180 10416.1328 6823.8578 85.4154 -67440.2045 -892.8736 0.0000 0.0000 22010.9676 -27059.3866 311.0481 -49070.3542 -26882.6496 309.6181 -223.6165 -212.0587 311033.0271 -1.3462 -1.2496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45640000 WRITING COORDINATES TO DCD FILE AT STEP 45640000 WRITING COORDINATES TO RESTART FILE AT STEP 45640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45640500 169.191 -160.972 349.093 -160.972 353.393 -31.7911 349.093 -31.7911 -291.794 GPRESSURE: 45640500 117.076 18.0182 254.668 -107.008 424.362 -100.093 191.645 -71.3715 -283.677 PRESSAVG: 45640500 -18.1856 32.4333 -28.6022 32.4333 -12.2957 29.6406 -28.6022 29.6406 37.002 GPRESSAVG: 45640500 -18.658 30.4851 -28.3738 31.5513 -11.6855 32.8032 -30.1651 28.4249 37.2549 TIMING: 45640500 CPU: 40115, 0.00899823/step Wall: 40115, 0.00899823/step, 10.8966 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45640500 1900.8164 10502.0022 6861.1896 83.9661 -67518.0641 -814.1728 0.0000 0.0000 22068.8215 -26915.4412 311.8657 -48984.2627 -26735.5573 312.1547 76.9301 85.9204 310621.0739 2.1736 2.3038 LDB: ============= START OF LOAD BALANCING ============== 40116.9 LDB: ============== END OF LOAD BALANCING =============== 40116.9 LDB: =============== DONE WITH MIGRATION ================ 40116.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40117.3 LDB: Largest compute 136 load 0.036782 is 12.1% of average load 0.303056 LDB: Average compute 0.011414 is 3.8% of average load 0.303056 LDB: TIME 40117.3 LOAD: AVG 0.303056 MAX 0.32523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40117.3 LOAD: AVG 0.303056 MAX 0.32523 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40117.3 LOAD: AVG 0.303056 MAX 0.320714 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40117.3 LDB: =============== DONE WITH MIGRATION ================ 40117.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45641000 -68.1173 251.549 210.886 251.549 -381.544 19.8291 210.886 19.8291 -43.8814 GPRESSURE: 45641000 32.1568 166.631 91.4469 161.216 -486.389 -52.1905 265.429 -128.317 12.4311 PRESSAVG: 45641000 -15.1618 51.8163 41.8605 51.8163 43.6322 -11.2312 41.8605 -11.2312 36.4868 GPRESSAVG: 45641000 -15.9927 52.796 43.1795 50.6958 42.5855 -12.0174 43.4859 -11.1243 35.8044 TIMING: 45641000 CPU: 40119.4, 0.00885676/step Wall: 40119.4, 0.00885676/step, 10.7241 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45641000 1925.1674 10410.0657 6876.5663 83.6654 -67294.8112 -754.1585 0.0000 0.0000 21867.5071 -26885.9979 309.0208 -48753.5049 -26729.6503 311.5116 -164.5142 -147.2669 311021.2432 21.6524 20.7991 PRESSURE: 45641500 213.979 -103.034 -162.906 -103.034 -198.83 31.4445 -162.906 31.4445 351.074 GPRESSURE: 45641500 15.6616 -124.757 -234.356 -295.429 -37.7257 103.376 -164.025 103.114 445.673 PRESSAVG: 45641500 50.1714 43.9412 12.0503 43.9412 14.3657 -21.4773 12.0503 -21.4773 6.31703 GPRESSAVG: 45641500 48.5469 45.5325 11.1729 44.5941 13.9737 -20.667 7.88634 -22.2139 6.7241 TIMING: 45641500 CPU: 40123.9, 0.00894964/step Wall: 40123.9, 0.00894964/step, 10.8353 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45641500 1893.8416 10555.2394 6825.8999 88.7725 -67895.0197 -514.2484 0.0000 0.0000 22161.2998 -26884.2149 313.1725 -49045.5146 -26714.7168 311.6477 122.0745 141.2029 309902.0291 23.6180 23.0816 PRESSURE: 45642000 -149.039 -334.851 -102.256 -334.851 62.2861 159.584 -102.256 159.584 -39.4516 GPRESSURE: 45642000 -198.996 -263.241 -318.864 -377.374 98.462 214.88 -85.6255 -56.0954 -15.7069 PRESSAVG: 45642000 -32.363 45.3595 -51.8831 45.3595 -32.4814 -20.5258 -51.8831 -20.5258 17.4117 GPRESSAVG: 45642000 -31.7949 45.9421 -50.6753 45.7993 -33.5732 -21.7235 -51.172 -22.6925 16.3797 TIMING: 45642000 CPU: 40128.3, 0.00886415/step Wall: 40128.3, 0.00886415/step, 10.7305 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45642000 1847.1109 10308.2551 6820.6608 73.8278 -67610.7462 -675.2790 0.0000 0.0000 21996.3516 -27239.8190 310.8416 -49236.1706 -27067.6141 310.7234 -42.0682 -38.7468 310337.6563 -15.8109 -16.3295 LDB: ============= START OF LOAD BALANCING ============== 40131.2 LDB: ============== END OF LOAD BALANCING =============== 40131.2 LDB: =============== DONE WITH MIGRATION ================ 40131.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40131.5 LDB: Largest compute 280 load 0.038876 is 12.9% of average load 0.301764 LDB: Average compute 0.011378 is 3.8% of average load 0.301764 LDB: TIME 40131.5 LOAD: AVG 0.301764 MAX 0.325515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40131.5 LOAD: AVG 0.301764 MAX 0.325515 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40131.5 LOAD: AVG 0.301764 MAX 0.319847 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40131.5 LDB: =============== DONE WITH MIGRATION ================ 40131.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45642500 -475.714 58.2889 -188.595 58.2889 -78.6388 31.9192 -188.595 31.9192 -80.5384 GPRESSURE: 45642500 -374.33 92.0118 -50.2122 189.192 -71.6806 -5.15772 -137.229 -11.9759 -140.354 PRESSAVG: 45642500 -7.81374 25.9464 -15.2052 25.9464 105.316 3.95775 -15.2052 3.95775 -1.52726 GPRESSAVG: 45642500 -8.07883 25.6747 -15.8608 25.2026 105.997 5.21975 -13.3898 4.77826 -3.24258 TIMING: 45642500 CPU: 40132.8, 0.00887072/step Wall: 40132.8, 0.00887072/step, 10.7373 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45642500 1867.9677 10376.9449 6798.2648 86.6452 -67802.7526 -548.9677 0.0000 0.0000 21871.1162 -27350.7816 309.0718 -49221.8978 -27177.3163 309.9756 -211.6303 -195.4549 310682.2745 31.9918 31.5586 PRESSURE: 45643000 -2.19904 -150.056 1.55309 -150.056 361.649 134.151 1.55309 134.151 -257.798 GPRESSURE: 45643000 -44.4008 -194.567 -132.032 41.8743 420.567 98.2659 -26.7059 46.3142 -203.565 PRESSAVG: 45643000 52.3876 31.3083 -22.3388 31.3083 0.517762 -17.1055 -22.3388 -17.1055 -19.7841 GPRESSAVG: 45643000 53.4773 29.1674 -24.0434 32.4916 -0.35277 -18.076 -22.6783 -18.681 -20.0359 TIMING: 45643000 CPU: 40137.2, 0.00884605/step Wall: 40137.2, 0.00884605/step, 10.7062 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45643000 1861.1501 10302.2391 6844.7086 70.0759 -68009.3159 -636.3668 0.0000 0.0000 21713.3105 -27854.1985 306.8418 -49567.5090 -27689.4947 308.0386 33.8840 57.5337 310113.4484 11.0404 11.0295 PRESSURE: 45643500 572.874 130.53 -10.9673 130.53 217.637 -225.589 -10.9673 -225.589 -31.8124 GPRESSURE: 45643500 635.374 28.9034 -52.5719 6.69422 346.497 -224.402 -14.6519 -171.619 -112.375 PRESSAVG: 45643500 12.4602 51.635 15.2972 51.635 29.7668 -10.7603 15.2972 -10.7603 -27.725 GPRESSAVG: 45643500 12.292 53.8449 16.7524 51.2534 29.4917 -7.90465 17.0032 -10.9372 -28.2846 TIMING: 45643500 CPU: 40141.6, 0.00891066/step Wall: 40141.6, 0.00891066/step, 10.7831 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45643500 1916.8098 10212.3729 6846.9819 85.0013 -67822.6881 -730.6408 0.0000 0.0000 21766.6842 -27725.4789 307.5960 -49492.1631 -27558.1583 307.9359 252.8995 289.8318 308914.0786 4.8340 4.4997 LDB: ============= START OF LOAD BALANCING ============== 40145.4 LDB: ============== END OF LOAD BALANCING =============== 40145.4 LDB: =============== DONE WITH MIGRATION ================ 40145.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40145.7 LDB: Largest compute 280 load 0.041354 is 13.7% of average load 0.301787 LDB: Average compute 0.011385 is 3.8% of average load 0.301787 LDB: TIME 40145.7 LOAD: AVG 0.301787 MAX 0.331014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40145.7 LOAD: AVG 0.301787 MAX 0.331014 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40145.7 LOAD: AVG 0.301787 MAX 0.318561 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40145.7 LDB: =============== DONE WITH MIGRATION ================ 40145.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45644000 -365.216 129.237 244.01 129.237 -208.723 -237.513 244.01 -237.513 -283.209 GPRESSURE: 45644000 -376.338 107.569 350.69 166.714 -146.611 -280.94 -117.456 -193.206 -212.134 PRESSAVG: 45644000 -15.5122 5.23824 -85.7114 5.23824 34.5939 -41.8267 -85.7114 -41.8267 -8.54799 GPRESSAVG: 45644000 -14.8325 4.90356 -85.0345 4.21471 32.2777 -42.5293 -88.6457 -42.2337 -7.76321 TIMING: 45644000 CPU: 40146.1, 0.00888452/step Wall: 40146.1, 0.00888452/step, 10.7503 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45644000 1910.6747 10378.1864 6808.6760 89.3872 -67838.5853 -713.9770 0.0000 0.0000 21809.4364 -27556.2016 308.2002 -49365.6380 -27393.8341 308.6554 -285.7161 -245.0278 311516.2910 3.5112 3.2274 PRESSURE: 45644500 -249.508 30.4462 -25.9811 30.4462 -254.724 189.695 -25.9811 189.695 63.9475 GPRESSURE: 45644500 -228.546 -70.8595 35.8944 190.331 -235.852 294.9 -11.2768 310.08 -7.08433 PRESSAVG: 45644500 9.45326 -23.4353 5.56 -23.4353 -9.88891 -5.19223 5.56 -5.19223 3.4516 GPRESSAVG: 45644500 8.2389 -24.8014 4.17966 -23.736 -10.7873 -2.98458 4.47773 -5.98717 4.61071 TIMING: 45644500 CPU: 40150.5, 0.00885635/step Wall: 40150.5, 0.00885635/step, 10.715 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45644500 1903.0868 10414.7946 6833.3875 83.5527 -67813.3948 -739.2286 0.0000 0.0000 21728.8694 -27588.9326 307.0616 -49317.8020 -27412.3274 309.2430 -146.7613 -157.1606 310958.7272 1.0053 0.6874 PRESSURE: 45645000 565.44 -200.712 54.2181 -200.712 278.349 134.232 54.2181 134.232 943.771 GPRESSURE: 45645000 701.66 -137.666 17.7584 -222.827 248.703 192.89 264.203 152.569 874.592 PRESSAVG: 45645000 73.8562 34.9971 22.7983 34.9971 -7.64879 32.142 22.7983 32.142 -13.56 GPRESSAVG: 45645000 73.3962 36.3698 22.3771 34.3802 -6.75239 33.3757 22.6435 33.009 -14.2472 TIMING: 45645000 CPU: 40155, 0.00891537/step Wall: 40155, 0.00891537/step, 10.7851 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45645000 1848.9469 10421.0896 6796.6253 81.7253 -67929.3816 -490.2197 0.0000 0.0000 21991.7915 -27279.4227 310.7771 -49271.2143 -27107.8661 309.7993 595.8536 608.3184 310697.9104 17.5491 17.4655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45645000 WRITING COORDINATES TO DCD FILE AT STEP 45645000 WRITING COORDINATES TO RESTART FILE AT STEP 45645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45645000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 40159.7 LDB: ============== END OF LOAD BALANCING =============== 40159.7 LDB: =============== DONE WITH MIGRATION ================ 40159.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40160 LDB: Largest compute 136 load 0.039795 is 13.2% of average load 0.301200 LDB: Average compute 0.011364 is 3.8% of average load 0.301200 LDB: TIME 40160 LOAD: AVG 0.3012 MAX 0.323043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40160 LOAD: AVG 0.3012 MAX 0.323043 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40160 LOAD: AVG 0.3012 MAX 0.319246 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40160 LDB: =============== DONE WITH MIGRATION ================ 40160 Info: useSync: 1 useProxySync: 0 PRESSURE: 45645500 49.1115 -128.803 207.431 -128.803 274.979 -274.655 207.431 -274.655 -98.5035 GPRESSURE: 45645500 165.767 -320.953 184.834 -117.525 193.862 -424.325 289.992 -122.384 -40.9477 PRESSAVG: 45645500 10.3336 31.103 5.7654 31.103 30.7857 -17.1068 5.7654 -17.1068 -25.8726 GPRESSAVG: 45645500 8.79213 29.3379 4.84172 30.7453 31.2063 -16.3991 5.49952 -16.7632 -26.2516 TIMING: 45645500 CPU: 40159.5, 0.00904474/step Wall: 40159.5, 0.00904473/step, 10.9404 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45645500 1874.2262 10292.4098 6873.2930 85.3401 -67794.4623 -559.5620 0.0000 0.0000 22087.6494 -27141.1058 312.1317 -49228.7552 -26958.8795 310.1038 75.1957 106.2271 310600.3177 5.0822 4.5823 PRESSURE: 45646000 136.204 -39.1158 48.3984 -39.1158 27.314 118.829 48.3984 118.829 773.51 GPRESSURE: 45646000 190.68 -197.234 184.549 58.6921 -13.0175 125.648 24.2374 246.567 820.038 PRESSAVG: 45646000 18.2228 -1.15501 -41.7499 -1.15501 -33.9028 -30.9739 -41.7499 -30.9739 -2.72786 GPRESSAVG: 45646000 16.4384 -2.41232 -40.3386 -2.7522 -34.3613 -30.0921 -39.8917 -31.4413 -1.19937 TIMING: 45646000 CPU: 40164, 0.00901774/step Wall: 40164, 0.00901775/step, 10.9065 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45646000 1857.2324 10318.5715 6809.1780 87.3044 -67740.5885 -540.1902 0.0000 0.0000 22087.5048 -27120.9875 312.1297 -49208.4923 -26950.3097 310.8401 312.3429 332.5670 310164.5673 -6.1360 -6.3741 PRESSURE: 45646500 39.9952 173.216 139.58 173.216 -431.881 -26.2172 139.58 -26.2172 -343.576 GPRESSURE: 45646500 -58.4664 228.674 183.83 107.085 -357.019 6.20111 55.5654 65.1392 -288.802 PRESSAVG: 45646500 33.6267 -8.42252 -5.25484 -8.42252 -72.0334 -85.9398 -5.25484 -85.9398 6.00961 GPRESSAVG: 45646500 33.7457 -8.16126 -5.33527 -10.0535 -70.6256 -87.7758 -5.83638 -87.4232 4.38036 TIMING: 45646500 CPU: 40168.5, 0.00897967/step Wall: 40168.5, 0.00897967/step, 10.8592 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45646500 1882.5418 10245.8087 6834.7230 83.4364 -67615.8077 -571.9513 0.0000 0.0000 22085.7256 -27055.5235 312.1045 -49141.2491 -26885.8487 310.3556 -245.1539 -234.7626 311275.2521 -10.7990 -10.8332 LDB: ============= START OF LOAD BALANCING ============== 40174 LDB: ============== END OF LOAD BALANCING =============== 40174 LDB: =============== DONE WITH MIGRATION ================ 40174 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40174.4 LDB: Largest compute 136 load 0.038983 is 12.9% of average load 0.301532 LDB: Average compute 0.011367 is 3.8% of average load 0.301532 LDB: TIME 40174.4 LOAD: AVG 0.301532 MAX 0.329269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40174.4 LOAD: AVG 0.301532 MAX 0.329269 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40174.4 LOAD: AVG 0.301532 MAX 0.319351 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40174.4 LDB: =============== DONE WITH MIGRATION ================ 40174.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45647000 -371.457 -427.743 369.603 -427.743 13.0917 -205.629 369.603 -205.629 66.8827 GPRESSURE: 45647000 -231.369 -317.739 464.186 -341.215 -172.803 -169.898 85.3252 -227.045 163.525 PRESSAVG: 45647000 15.2406 -21.3931 60.5076 -21.3931 25.2477 22.0206 60.5076 22.0206 -11.5491 GPRESSAVG: 45647000 15.6471 -20.5954 61.9384 -22.2407 24.8029 20.5812 62.8457 22.3528 -12.908 TIMING: 45647000 CPU: 40173, 0.00895802/step Wall: 40173, 0.00895802/step, 10.8317 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45647000 1863.9918 10233.4571 6906.9098 82.8767 -67430.9786 -743.5134 0.0000 0.0000 21975.9730 -27111.2836 310.5536 -49087.2566 -26945.7963 311.8252 -97.1608 -80.2158 311587.6101 9.6464 9.1807 PRESSURE: 45647500 321.118 595.956 189.988 595.956 -172.743 -53.8466 189.988 -53.8466 136.297 GPRESSURE: 45647500 106.734 522.484 212.519 370.54 21.636 53.502 -159.721 -9.35494 249.569 PRESSAVG: 45647500 -17.1812 -62.917 10.5731 -62.917 39.4792 32.3146 10.5731 32.3146 -25.1035 GPRESSAVG: 45647500 -18.4784 -63.0487 10.8512 -63.0786 39.7408 32.3839 9.14478 33.9332 -25.0277 TIMING: 45647500 CPU: 40177.4, 0.00892259/step Wall: 40177.4, 0.00892259/step, 10.7877 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45647500 1846.0660 10381.9489 6883.7319 83.9453 -67933.2102 -554.9415 0.0000 0.0000 21943.9661 -27348.4934 310.1013 -49292.4596 -27176.5802 310.2871 94.8908 125.9799 311433.4198 -0.9352 -1.2551 PRESSURE: 45648000 -1.92694 -324.457 4.43419 -324.457 93.4373 -153.515 4.43419 -153.515 279.653 GPRESSURE: 45648000 78.6505 -381.399 30.08 -262.618 120.87 -127.57 121.192 -326.28 266.948 PRESSAVG: 45648000 -69.9795 -98.2114 3.62234 -98.2114 105.479 26.3954 3.62234 26.3954 11.4595 GPRESSAVG: 45648000 -68.9499 -98.043 4.46458 -98.6216 104.617 23.9597 3.62492 25.9858 11.9343 TIMING: 45648000 CPU: 40181.9, 0.00890163/step Wall: 40181.9, 0.00890163/step, 10.7611 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45648000 1864.8868 10175.4283 6841.5643 98.1018 -67839.0009 -505.0516 0.0000 0.0000 22023.6868 -27340.3845 311.2278 -49364.0714 -27157.0044 310.8290 123.7211 155.4894 310778.2818 15.6530 15.8672 PRESSURE: 45648500 161.706 179.207 -53.2753 179.207 194.604 479.217 -53.2753 479.217 -448.743 GPRESSURE: 45648500 128.968 141.553 187.016 219.316 371.667 422.246 81.4637 483.271 -428.655 PRESSAVG: 45648500 -87.0547 -51.9476 34.7184 -51.9476 35.0985 -17.4074 34.7184 -17.4074 -7.35043 GPRESSAVG: 45648500 -86.072 -53.9909 35.021 -50.7615 34.25 -16.6023 33.2574 -19.0368 -7.97193 TIMING: 45648500 CPU: 40186.3, 0.00887249/step Wall: 40186.3, 0.00887249/step, 10.7246 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45648500 1863.9093 10311.6466 6862.4019 72.3592 -68017.4602 -452.7319 0.0000 0.0000 21872.7297 -27487.1456 309.0946 -49359.8752 -27309.7814 309.5777 -30.8109 23.9932 310352.4277 -19.7689 -19.9313 LDB: ============= START OF LOAD BALANCING ============== 40188.3 LDB: ============== END OF LOAD BALANCING =============== 40188.3 LDB: =============== DONE WITH MIGRATION ================ 40188.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40188.6 LDB: Largest compute 280 load 0.039242 is 13.0% of average load 0.302996 LDB: Average compute 0.011364 is 3.8% of average load 0.302996 LDB: TIME 40188.6 LOAD: AVG 0.302996 MAX 0.322245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40188.6 LOAD: AVG 0.302996 MAX 0.322245 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40188.6 LOAD: AVG 0.302996 MAX 0.320409 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40188.6 LDB: =============== DONE WITH MIGRATION ================ 40188.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45649000 310.907 -94.0008 524.745 -94.0008 429.269 50.449 524.745 50.449 101.207 GPRESSURE: 45649000 431.159 -141.99 535.699 -44.4128 462.381 80.0279 329.878 -75.8799 22.2318 PRESSAVG: 45649000 -7.96003 -68.6642 12.899 -68.6642 -15.5113 30.9352 12.899 30.9352 33.2667 GPRESSAVG: 45649000 -7.42058 -67.7893 12.5125 -68.6216 -14.656 29.3602 13.6644 33.3754 33.7948 TIMING: 45649000 CPU: 40190.8, 0.00893716/step Wall: 40190.8, 0.00893716/step, 10.8015 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45649000 1944.0237 10292.6106 6787.6878 71.5677 -68110.1986 -447.5250 0.0000 0.0000 21679.5730 -27782.2608 306.3650 -49461.8338 -27602.6497 308.0800 280.4611 305.2572 310524.0697 3.2651 3.9061 PRESSURE: 45649500 0.860777 -307.746 18.9253 -307.746 106.605 327.348 18.9253 327.348 -91.1667 GPRESSURE: 45649500 -50.2871 -374.346 9.46921 -406.227 119.447 360.327 -58.8243 138.48 -5.1395 PRESSAVG: 45649500 34.6815 -65.9094 51.0081 -65.9094 -65.5443 13.423 51.0081 13.423 -11.0448 GPRESSAVG: 45649500 30.9124 -64.7441 52.2959 -66.3041 -65.7435 14.0803 51.0633 10.5059 -10.9547 TIMING: 45649500 CPU: 40195.2, 0.0088583/step Wall: 40195.2, 0.0088583/step, 10.705 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45649500 1872.7198 10353.6508 6883.2871 77.2386 -68139.4384 -522.7626 0.0000 0.0000 21928.4938 -27546.8109 309.8826 -49475.3048 -27376.8432 308.3260 5.4329 21.3402 311171.8637 -13.9692 -15.2619 PRESSURE: 45650000 176.276 -87.7784 -268.575 -87.7784 -217.033 -163.617 -268.575 -163.617 220.475 GPRESSURE: 45650000 227.784 42.115 -227.012 -57.0347 -144.199 -39.5607 22.5602 -246.598 144.808 PRESSAVG: 45650000 -33.2322 -30.1502 1.95746 -30.1502 5.33542 22.8478 1.95746 22.8478 -2.81721 GPRESSAVG: 45650000 -33.6185 -31.5012 1.13574 -30.8416 3.10772 23.9556 4.53258 26.1457 -2.88526 TIMING: 45650000 CPU: 40199.7, 0.00892623/step Wall: 40199.7, 0.00892623/step, 10.7859 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45650000 1816.9802 10331.7015 6862.3579 90.8431 -67857.6928 -683.9899 0.0000 0.0000 22132.3957 -27307.4043 312.7641 -49439.7999 -27137.8215 309.4031 59.9062 76.1311 310577.0292 -10.2380 -11.1320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45650000 WRITING COORDINATES TO DCD FILE AT STEP 45650000 WRITING COORDINATES TO RESTART FILE AT STEP 45650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45650000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 40202.5 LDB: ============== END OF LOAD BALANCING =============== 40202.5 LDB: =============== DONE WITH MIGRATION ================ 40202.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40202.9 LDB: Largest compute 2616 load 0.036995 is 12.3% of average load 0.301536 LDB: Average compute 0.011371 is 3.8% of average load 0.301536 LDB: TIME 40202.9 LOAD: AVG 0.301536 MAX 0.325548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40202.9 LOAD: AVG 0.301536 MAX 0.325548 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40202.9 LOAD: AVG 0.301536 MAX 0.319194 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40202.9 LDB: =============== DONE WITH MIGRATION ================ 40202.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45650500 -644.186 -560.996 -60.5363 -560.996 -7.40567 -324.474 -60.5363 -324.474 -114.199 GPRESSURE: 45650500 -568.736 -580.48 182.318 -503.286 -58.5831 -211.899 -104.206 -270.606 -52.6607 PRESSAVG: 45650500 -11.3781 -35.0592 25.7572 -35.0592 -26.1037 -21.8033 25.7572 -21.8033 -1.80227 GPRESSAVG: 45650500 -12.4312 -34.2796 24.8236 -35.1563 -27.7761 -20.1855 27.1533 -23.1448 -0.936173 TIMING: 45650500 CPU: 40204.1, 0.00890123/step Wall: 40204.1, 0.00890123/step, 10.7544 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45650500 1885.0506 10357.7475 6812.7799 88.8807 -67790.8532 -575.4180 0.0000 0.0000 22174.3727 -27047.4397 313.3573 -49221.8125 -26880.0836 310.7644 -255.2634 -226.6600 311187.5732 -13.0947 -13.7145 PRESSURE: 45651000 628.021 86.9437 272.896 86.9437 -490.218 12.8574 272.896 12.8574 54.5044 GPRESSURE: 45651000 738.945 -15.237 295.213 111.056 -378.817 26.8384 222.387 -0.688632 -71.7229 PRESSAVG: 45651000 61.6553 -11.8897 16.4419 -11.8897 -51.0728 91.7343 16.4419 91.7343 7.00032 GPRESSAVG: 45651000 61.8371 -11.5542 18.1035 -10.5063 -52.2557 90.7262 16.5431 92.9205 7.14788 TIMING: 45651000 CPU: 40208.6, 0.00893714/step Wall: 40208.6, 0.00893714/step, 10.7966 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45651000 1839.5756 10430.6965 6884.7572 79.7711 -67622.1162 -551.6439 0.0000 0.0000 21889.4737 -27049.4860 309.3312 -48938.9597 -26886.8930 311.2347 64.1024 96.1349 311309.8434 5.8610 5.5764 PRESSURE: 45651500 -177.479 160.143 -491.42 160.143 108.682 -115.013 -491.42 -115.013 520.446 GPRESSURE: 45651500 -25.5558 -14.1488 -201.901 115.771 146.134 -184.884 -279.806 -46.768 419.563 PRESSAVG: 45651500 81.2964 -55.2983 67.1998 -55.2983 -14.5083 69.1531 67.1998 69.1531 11.4495 GPRESSAVG: 45651500 80.7757 -56.6577 67.3265 -56.2179 -12.6232 68.0929 67.4 70.6102 11.9008 TIMING: 45651500 CPU: 40213, 0.00888125/step Wall: 40213, 0.00888125/step, 10.7278 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45651500 1883.8088 10348.2519 6840.1780 85.7503 -67816.0287 -536.0384 0.0000 0.0000 22033.9926 -27160.0856 311.3735 -49194.0782 -26983.0936 311.1190 150.5498 180.0471 310968.5064 26.0792 26.6845 LDB: ============= START OF LOAD BALANCING ============== 40216.8 LDB: ============== END OF LOAD BALANCING =============== 40216.8 LDB: =============== DONE WITH MIGRATION ================ 40216.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40217.1 LDB: Largest compute 280 load 0.039606 is 13.1% of average load 0.302042 LDB: Average compute 0.011386 is 3.8% of average load 0.302042 LDB: TIME 40217.1 LOAD: AVG 0.302042 MAX 0.321493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40217.1 LOAD: AVG 0.302042 MAX 0.321493 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40217.1 LOAD: AVG 0.302042 MAX 0.319597 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40217.1 LDB: =============== DONE WITH MIGRATION ================ 40217.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45652000 726.071 -51.5172 -511.495 -51.5172 260.611 513.196 -511.495 513.196 1034.05 GPRESSURE: 45652000 810.272 66.4809 -450.448 181.997 300.575 504.675 -444.225 414.555 915.541 PRESSAVG: 45652000 3.61624 -30.103 10.8029 -30.103 33.1357 23.3055 10.8029 23.3055 31.42 GPRESSAVG: 45652000 4.31709 -28.9336 11.8079 -29.7438 33.6926 26.1735 9.63631 22.7295 29.0971 TIMING: 45652000 CPU: 40217.5, 0.00893043/step Wall: 40217.5, 0.00893043/step, 10.786 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45652000 1852.8799 10368.2411 6811.5164 91.6230 -67618.6531 -528.6317 0.0000 0.0000 21869.2190 -27153.8055 309.0450 -49023.0245 -26979.0222 310.0923 673.5782 675.4628 310500.3323 22.7240 22.3689 PRESSURE: 45652500 148.28 258.346 -108.713 258.346 521.962 115.785 -108.713 115.785 -170.454 GPRESSURE: 45652500 257.322 128.558 17.9931 178.93 507.563 236.989 -206.868 29.7492 -221.694 PRESSAVG: 45652500 39.0109 8.03306 18.6869 8.03306 5.30374 62.8477 18.6869 62.8477 -22.5524 GPRESSAVG: 45652500 40.1962 4.70873 16.9406 8.39193 5.80963 62.3817 16.5509 64.3247 -21.9296 TIMING: 45652500 CPU: 40222, 0.00893142/step Wall: 40222, 0.00893141/step, 10.7859 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45652500 1876.7005 10414.6439 6826.0230 73.7213 -67812.0302 -550.5260 0.0000 0.0000 22003.5912 -27167.8762 310.9439 -49171.4674 -27002.5636 310.8126 166.5963 181.0634 310410.0077 7.2541 8.0254 PRESSURE: 45653000 410.722 20.6759 294.647 20.6759 -287.675 84.5033 294.647 84.5033 64.3366 GPRESSURE: 45653000 361.992 -178.443 141.518 -146.204 -98.8573 10.391 519.084 11.7219 -114.817 PRESSAVG: 45653000 27.0172 -67.7213 10.7957 -67.7213 -14.1795 -50.3573 10.7957 -50.3573 -26.0775 GPRESSAVG: 45653000 25.9658 -64.6505 11.8069 -65.6145 -13.1889 -46.7586 11.6231 -50.2973 -27.1953 TIMING: 45653000 CPU: 40226.4, 0.00892826/step Wall: 40226.4, 0.00892826/step, 10.7809 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45653000 1920.1464 10324.4821 6872.1070 73.8944 -67731.6471 -696.3437 0.0000 0.0000 22106.9115 -27130.4494 312.4039 -49237.3609 -26960.4737 310.7612 62.4613 49.4393 309885.4362 -4.4133 -4.8061 LDB: ============= START OF LOAD BALANCING ============== 40231.1 LDB: ============== END OF LOAD BALANCING =============== 40231.1 LDB: =============== DONE WITH MIGRATION ================ 40231.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40231.4 LDB: Largest compute 280 load 0.039792 is 13.2% of average load 0.301456 LDB: Average compute 0.011366 is 3.8% of average load 0.301456 LDB: TIME 40231.4 LOAD: AVG 0.301456 MAX 0.326198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40231.4 LOAD: AVG 0.301456 MAX 0.326198 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40231.4 LOAD: AVG 0.301456 MAX 0.318739 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40231.4 LDB: =============== DONE WITH MIGRATION ================ 40231.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45653500 -688.564 487.066 112.307 487.066 -163.785 -9.13951 112.307 -9.13951 346.875 GPRESSURE: 45653500 -527.168 521.846 275.421 391.248 -192.914 256.901 -80.9471 -83.5049 264.385 PRESSAVG: 45653500 -29.5746 32.4566 21.6725 32.4566 37.0314 -43.6022 21.6725 -43.6022 -4.05505 GPRESSAVG: 45653500 -30.495 33.8444 22.8457 30.9757 37.202 -43.1267 21.6573 -42.761 -4.66925 TIMING: 45653500 CPU: 40230.9, 0.00896935/step Wall: 40230.9, 0.00896935/step, 10.8292 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45653500 1842.0248 10442.8275 6878.8681 74.1173 -67650.2098 -739.2039 0.0000 0.0000 21963.5875 -27187.9884 310.3785 -49151.5759 -27017.8240 310.8205 -168.4913 -151.8992 311497.2716 1.1339 0.6793 PRESSURE: 45654000 -37.1099 -148.286 -104.483 -148.286 -263.514 -13.6684 -104.483 -13.6684 12.0789 GPRESSURE: 45654000 69.11 -252.786 -16.8118 -92.452 -463.877 27.945 -247.696 -35.1605 147.342 PRESSAVG: 45654000 -9.77521 -53.5242 -5.96935 -53.5242 -43.1471 -8.16719 -5.96935 -8.16719 6.73789 GPRESSAVG: 45654000 -9.89316 -51.146 -5.95268 -55.6601 -44.2359 -7.73326 -5.21199 -9.33045 7.39582 TIMING: 45654000 CPU: 40235.4, 0.00897908/step Wall: 40235.4, 0.00897909/step, 10.8398 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45654000 1888.8871 10356.7831 6885.7195 82.8469 -67702.5035 -537.9247 0.0000 0.0000 22060.4822 -26965.7093 311.7478 -49026.1915 -26796.7362 311.2275 -96.1817 -82.4752 311752.2559 -15.3948 -15.5777 PRESSURE: 45654500 -281.045 130.892 -180.311 130.892 -626.736 23.1124 -180.311 23.1124 240.187 GPRESSURE: 45654500 -280.643 47.2471 -22.4093 178.913 -554.181 120.759 -311.722 -160.078 235.769 PRESSAVG: 45654500 7.29954 -40.2299 -6.28949 -40.2299 12.6684 25.2371 -6.28949 25.2371 17.7545 GPRESSAVG: 45654500 7.55236 -40.1419 -4.40871 -40.2978 13.8415 26.9083 -5.33756 26.3728 17.6219 TIMING: 45654500 CPU: 40239.9, 0.00893685/step Wall: 40239.9, 0.00893684/step, 10.7875 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45654500 1892.1624 10412.6948 6847.0423 68.3719 -67737.3807 -562.9548 0.0000 0.0000 22036.6698 -27043.3944 311.4113 -49080.0642 -26860.2999 311.6949 -222.5311 -199.6851 312537.5217 12.5741 13.0053 LDB: ============= START OF LOAD BALANCING ============== 40245.4 LDB: ============== END OF LOAD BALANCING =============== 40245.4 LDB: =============== DONE WITH MIGRATION ================ 40245.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40245.7 LDB: Largest compute 2615 load 0.038435 is 12.8% of average load 0.300347 LDB: Average compute 0.011343 is 3.8% of average load 0.300347 LDB: TIME 40245.7 LOAD: AVG 0.300347 MAX 0.322704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40245.7 LOAD: AVG 0.300347 MAX 0.322704 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40245.7 LOAD: AVG 0.300347 MAX 0.318343 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40245.8 LDB: =============== DONE WITH MIGRATION ================ 40245.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45655000 WRITING COORDINATES TO RESTART FILE AT STEP 45655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45655000 61.8241 57.259 443.378 57.259 90.4571 -24.0581 443.378 -24.0581 -349.149 GPRESSURE: 45655000 233.712 28.3567 460.061 -65.8719 -53.3283 -17.5294 384.65 -92.6583 -332.516 PRESSAVG: 45655000 -69.3314 -42.2704 55.343 -42.2704 -31.0965 41.1535 55.343 41.1535 -0.0983518 GPRESSAVG: 45655000 -69.1792 -42.7335 53.3395 -42.2227 -30.948 38.2119 55.9002 41.1626 0.400204 TIMING: 45655000 CPU: 40244.4, 0.00895181/step Wall: 40244.4, 0.00895181/step, 10.8043 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45655000 1893.3052 10317.7751 6811.1865 85.0636 -67724.0543 -515.6438 0.0000 0.0000 21900.3647 -27232.0031 309.4851 -49132.3678 -27064.2813 310.5064 -65.6227 -50.7107 311742.6939 -33.5087 -33.2423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45655000 PRESSURE: 45655500 -625.602 32.213 -2.57886 32.213 -357.406 46.4498 -2.57886 46.4498 80.4276 GPRESSURE: 45655500 -613.656 -56.4767 -131.197 72.9895 -178.239 113.116 -99.7153 69.8727 3.83801 PRESSAVG: 45655500 -45.9677 -32.0267 70.5232 -32.0267 24.491 -29.5799 70.5232 -29.5799 4.08974 GPRESSAVG: 45655500 -45.8625 -31.8373 70.5003 -31.6477 25.2412 -28.8939 69.4681 -32.2574 2.82431 TIMING: 45655500 CPU: 40248.8, 0.00891117/step Wall: 40248.8, 0.00891117/step, 10.754 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45655500 1885.3137 10348.0962 6854.8136 80.0439 -67739.9002 -673.3314 0.0000 0.0000 21995.9927 -27248.9715 310.8365 -49244.9642 -27076.1389 309.8911 -300.8600 -262.6858 311652.6293 -5.7956 -5.9323 PRESSURE: 45656000 -472.638 -63.3018 -304.278 -63.3018 202.125 -190.788 -304.278 -190.788 417.562 GPRESSURE: 45656000 -458.286 -34.8306 -346.965 88.0205 260.727 -235.638 -314.923 -149.354 336.382 PRESSAVG: 45656000 18.7134 17.4168 -6.72729 17.4168 -22.9451 1.81511 -6.72729 1.81511 17.0363 GPRESSAVG: 45656000 20.8366 17.7134 -6.17618 17.0093 -21.595 1.53314 -4.97188 3.38688 18.8235 TIMING: 45656000 CPU: 40253.3, 0.00889567/step Wall: 40253.3, 0.00889567/step, 10.7341 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45656000 1879.8930 10387.1929 6933.5738 81.1113 -67769.7926 -589.5635 0.0000 0.0000 21707.8430 -27369.7421 306.7645 -49077.5851 -27205.5347 310.1064 49.0160 46.2744 310585.3013 4.2682 6.0217 PRESSURE: 45656500 -461.853 146.984 150.562 146.984 -177.243 -419.185 150.562 -419.185 -4.73207 GPRESSURE: 45656500 -401.353 -22.7148 320.787 29.0369 -150.053 -385.498 117.021 -283.448 -9.3612 PRESSAVG: 45656500 62.0159 7.64316 6.06893 7.64316 -22.3377 -1.06268 6.06893 -1.06268 -10.1527 GPRESSAVG: 45656500 60.9211 6.26416 6.81269 8.03531 -22.9695 -2.5658 7.10937 -0.653572 -9.56238 TIMING: 45656500 CPU: 40257.7, 0.0089107/step Wall: 40257.7, 0.0089107/step, 10.751 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45656500 1900.2559 10372.8893 6864.1753 74.5806 -67876.2757 -588.6385 0.0000 0.0000 21881.5962 -27371.4169 309.2199 -49253.0131 -27202.5864 309.3292 -214.6095 -186.9222 310996.0407 9.8418 9.4631 LDB: ============= START OF LOAD BALANCING ============== 40259.7 LDB: ============== END OF LOAD BALANCING =============== 40259.7 LDB: =============== DONE WITH MIGRATION ================ 40259.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40260 LDB: Largest compute 136 load 0.037318 is 12.3% of average load 0.303203 LDB: Average compute 0.011377 is 3.8% of average load 0.303203 LDB: TIME 40260 LOAD: AVG 0.303203 MAX 0.328862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40260 LOAD: AVG 0.303203 MAX 0.328862 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40260 LOAD: AVG 0.303203 MAX 0.320508 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40260 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40260 PRESSURE: 45657000 108.076 104.549 -81.5421 104.549 -408.271 118.869 -81.5421 118.869 -54.8243 GPRESSURE: 45657000 128.384 -8.0431 -34.6141 34.0821 -413.076 95.1789 -116.152 -120.334 16.1056 PRESSAVG: 45657000 53.4158 -32.3852 -3.12867 -32.3852 -40.0236 2.89473 -3.12867 2.89473 -9.31664 GPRESSAVG: 45657000 52.9057 -31.8862 -1.42726 -31.0484 -39.1722 1.99509 -1.34159 4.16638 -7.44342 TIMING: 45657000 CPU: 40262.2, 0.00895175/step Wall: 40262.2, 0.00895175/step, 10.7993 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45657000 1888.1123 10217.7983 6874.6775 69.7420 -67811.5656 -634.3585 0.0000 0.0000 21912.4548 -27483.1391 309.6560 -49395.5939 -27307.3238 309.0076 -118.3396 -89.5288 310888.9984 1.3585 2.0967 PRESSURE: 45657500 -481.041 -152.388 107.496 -152.388 -101.926 -432.322 107.496 -432.322 -3.99697 GPRESSURE: 45657500 -212.074 -182.283 -38.6553 -210.147 -232.979 -529.545 54.0674 -339.069 -8.17185 PRESSAVG: 45657500 44.9491 -21.6763 -21.0943 -21.6763 -59.2796 -44.5525 -21.0943 -44.5525 -11.044 GPRESSAVG: 45657500 46.6208 -23.7808 -21.0565 -20.2493 -61.358 -43.4377 -20.9253 -46.9151 -12.2177 TIMING: 45657500 CPU: 40266.6, 0.00890794/step Wall: 40266.6, 0.00890794/step, 10.7452 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45657500 1823.4562 10211.3924 6839.1248 79.8476 -67450.2470 -915.7289 0.0000 0.0000 21848.0140 -27564.1410 308.7453 -49412.1549 -27395.2188 308.5161 -195.6545 -151.0748 310815.5482 -8.4581 -8.9849 PRESSURE: 45658000 -3.12752 -13.5216 166.759 -13.5216 94.4618 3.96448 166.759 3.96448 -608.682 GPRESSURE: 45658000 -42.1369 -47.0629 119.615 -70.9364 182.118 -5.76366 81.3474 100.091 -547.926 PRESSAVG: 45658000 53.3336 -71.2521 2.38293 -71.2521 -58.9973 16.3047 2.38293 16.3047 20.6003 GPRESSAVG: 45658000 51.1806 -70.8201 3.26289 -72.4255 -58.9989 18.1353 1.28035 16.5205 21.0339 TIMING: 45658000 CPU: 40271.1, 0.00889221/step Wall: 40271.1, 0.00889221/step, 10.725 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45658000 1831.0758 10323.9404 6835.0811 83.2511 -67676.6758 -629.8918 0.0000 0.0000 21797.1891 -27436.0301 308.0271 -49233.2192 -27269.8218 307.4221 -172.4492 -135.9815 311400.7536 4.9789 4.4052 LDB: ============= START OF LOAD BALANCING ============== 40273.9 LDB: ============== END OF LOAD BALANCING =============== 40273.9 LDB: =============== DONE WITH MIGRATION ================ 40273.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40274.3 LDB: Largest compute 280 load 0.038424 is 12.8% of average load 0.301291 LDB: Average compute 0.011358 is 3.8% of average load 0.301291 LDB: TIME 40274.3 LOAD: AVG 0.301291 MAX 0.32508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40274.3 LOAD: AVG 0.301291 MAX 0.32508 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40274.3 LOAD: AVG 0.301291 MAX 0.318732 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40274.3 LDB: =============== DONE WITH MIGRATION ================ 40274.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45658500 212.35 -29.0482 -220.581 -29.0482 164.506 -321.936 -220.581 -321.936 -288.339 GPRESSURE: 45658500 87.9362 102.839 -94.0382 91.7876 221.483 -257.603 -453.89 -482.103 -183.648 PRESSAVG: 45658500 118.402 -21.7427 11.9712 -21.7427 -88.9345 -19.0799 11.9712 -19.0799 -4.79846 GPRESSAVG: 45658500 118.299 -20.514 11.679 -21.7417 -88.4539 -20.714 13.5411 -18.2174 -5.60133 TIMING: 45658500 CPU: 40275.6, 0.00892726/step Wall: 40275.6, 0.00892726/step, 10.766 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45658500 1803.3133 10202.1745 6789.1367 79.5510 -67509.4719 -745.3790 0.0000 0.0000 22037.9538 -27342.7216 311.4295 -49380.6754 -27149.9768 309.2666 29.5056 41.9236 312313.2107 8.2231 8.0811 PRESSURE: 45659000 45.8096 -156.51 49.7727 -156.51 -235.302 157.89 49.7727 157.89 419.444 GPRESSURE: 45659000 53.9122 -76.347 264.128 -81.3116 -129.078 41.8234 -68.0098 221.955 392.969 PRESSAVG: 45659000 34.2114 -53.3863 47.9105 -53.3863 -52.5806 4.80056 47.9105 4.80056 16.9764 GPRESSAVG: 45659000 34.2154 -53.7817 48.0787 -53.1357 -53.4213 4.49055 48.336 4.45229 17.4658 TIMING: 45659000 CPU: 40280, 0.00894112/step Wall: 40280, 0.00894112/step, 10.7815 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45659000 1824.3371 10261.7824 6888.5330 84.3738 -67718.7813 -484.2169 0.0000 0.0000 21716.4473 -27427.5246 306.8861 -49143.9719 -27248.2032 308.9408 76.6504 105.9345 312131.8257 -0.4643 -0.5800 PRESSURE: 45659500 -119.395 -84.7307 128.549 -84.7307 -178.461 -70.0178 128.549 -70.0178 223.52 GPRESSURE: 45659500 -97.6211 -124.501 144.167 -53.526 -62.8582 -222.024 106.749 -127.404 261.751 PRESSAVG: 45659500 47.2832 -20.0318 95.9725 -20.0318 -32.5414 -45.5204 95.9725 -45.5204 23.2141 GPRESSAVG: 45659500 47.2143 -18.9068 97.4353 -19.546 -30.4381 -43.0334 95.6507 -47.0587 22.9188 TIMING: 45659500 CPU: 40284.5, 0.00899816/step Wall: 40284.5, 0.00899816/step, 10.849 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45659500 1783.5940 10277.1129 6881.2348 90.0848 -67641.2206 -635.1375 0.0000 0.0000 21911.4583 -27332.8733 309.6419 -49244.3316 -27163.4928 307.7452 -24.7788 33.7574 310930.7159 12.6520 13.2317 LDB: ============= START OF LOAD BALANCING ============== 40288.3 LDB: ============== END OF LOAD BALANCING =============== 40288.3 LDB: =============== DONE WITH MIGRATION ================ 40288.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40288.6 LDB: Largest compute 1530 load 0.036753 is 12.2% of average load 0.301819 LDB: Average compute 0.011329 is 3.8% of average load 0.301819 LDB: TIME 40288.6 LOAD: AVG 0.301819 MAX 0.328564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40288.6 LOAD: AVG 0.301819 MAX 0.328564 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40288.6 LOAD: AVG 0.301819 MAX 0.317816 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40288.7 LDB: =============== DONE WITH MIGRATION ================ 40288.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45660000 WRITING COORDINATES TO RESTART FILE AT STEP 45660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45660000 -348.748 185.584 -236.245 185.584 1159.97 304.372 -236.245 304.372 682.724 GPRESSURE: 45660000 -86.4086 117.154 -386.313 185.153 1106.85 205.215 -170.975 449.284 579.472 PRESSAVG: 45660000 -59.2927 -16.9861 44.4714 -16.9861 36.4121 -25.8201 44.4714 -25.8201 7.41929 GPRESSAVG: 45660000 -57.6125 -17.0906 41.5056 -16.889 36.0864 -25.6961 44.958 -25.5232 9.57629 TIMING: 45660000 CPU: 40289, 0.00899852/step Wall: 40289, 0.00899852/step, 10.8482 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45660000 1859.4429 10391.5206 6853.3612 77.3838 -67463.0203 -600.8480 0.0000 0.0000 21698.6739 -27183.4859 306.6349 -48882.1597 -27024.6280 309.2000 497.9805 533.3056 311034.8905 -5.1538 -3.9833 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45660000 PRESSURE: 45660500 -654.338 -371.141 121.838 -371.141 -367.492 -109.606 121.838 -109.606 -66.1753 GPRESSURE: 45660500 -693.587 -287.187 99.0625 -377.805 -195.069 -124.926 449.014 -12.4329 -234.067 PRESSAVG: 45660500 4.0057 2.66813 20.9148 2.66813 20.3459 -5.06848 20.9148 -5.06848 -4.25275 GPRESSAVG: 45660500 3.771 3.34087 22.0497 3.97648 21.2303 -5.67109 21.1795 -4.01437 -4.96674 TIMING: 45660500 CPU: 40293.5, 0.00890396/step Wall: 40293.5, 0.00890396/step, 10.733 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45660500 1857.8562 10351.7169 6889.0505 90.0854 -67607.0029 -895.8335 0.0000 0.0000 22038.8129 -27275.3144 311.4416 -49314.1273 -27105.9845 309.4007 -362.6685 -374.2410 310902.5267 6.6996 6.6782 PRESSURE: 45661000 -420.154 37.6228 -86.5479 37.6228 -756.751 -110.905 -86.5479 -110.905 -555.686 GPRESSURE: 45661000 -576.149 129.905 -24.9645 -10.6212 -575.295 -91.6417 -284.514 -84.6155 -484.34 PRESSAVG: 45661000 35.1821 -44.873 54.3791 -44.873 -26.5431 -6.79834 54.3791 -6.79834 3.10135 GPRESSAVG: 45661000 35.127 -43.8749 51.8045 -44.1512 -26.1873 -8.34666 53.7215 -8.69016 3.56806 TIMING: 45661000 CPU: 40297.9, 0.00890876/step Wall: 40297.9, 0.00890876/step, 10.7375 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45661000 1858.1218 10270.5997 6901.3218 84.3413 -67700.3919 -573.3530 0.0000 0.0000 21731.6439 -27427.7164 307.1008 -49159.3603 -27253.2249 309.1068 -577.5308 -545.2613 312150.0141 3.9135 4.1692 LDB: ============= START OF LOAD BALANCING ============== 40302.6 LDB: ============== END OF LOAD BALANCING =============== 40302.6 LDB: =============== DONE WITH MIGRATION ================ 40302.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40302.9 LDB: Largest compute 280 load 0.037005 is 12.3% of average load 0.301470 LDB: Average compute 0.011357 is 3.8% of average load 0.301470 LDB: TIME 40302.9 LOAD: AVG 0.30147 MAX 0.327949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40302.9 LOAD: AVG 0.30147 MAX 0.327949 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40302.9 LOAD: AVG 0.30147 MAX 0.319338 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40302.9 LDB: =============== DONE WITH MIGRATION ================ 40302.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45661500 30.9194 -2.06334 -529.405 -2.06334 2.95789 -57.7684 -529.405 -57.7684 -0.581046 GPRESSURE: 45661500 23.7214 253.41 -412.048 2.77994 194.142 -28.6274 -530.122 -92.0821 -127.208 PRESSAVG: 45661500 11.2957 -70.4227 -9.52873 -70.4227 42.7336 18.0476 -9.52873 18.0476 -3.63134 GPRESSAVG: 45661500 12.926 -72.3469 -10.0085 -69.2229 42.8917 18.5234 -7.54987 19.5192 -1.92264 TIMING: 45661500 CPU: 40302.4, 0.00896823/step Wall: 40302.4, 0.00896823/step, 10.808 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45661500 1862.3010 10377.4856 6873.9843 87.1095 -67796.3943 -639.4371 0.0000 0.0000 21802.5088 -27432.4422 308.1023 -49234.9510 -27257.5361 308.9424 11.0988 30.2183 310746.5129 16.7993 17.9650 PRESSURE: 45662000 -30.9805 -203.915 -96.507 -203.915 89.6543 -113.865 -96.507 -113.865 -222.782 GPRESSURE: 45662000 -103.931 -61.8702 21.0311 -197.815 201.288 -33.119 -17.1567 -235.361 -282.288 PRESSAVG: 45662000 -9.70566 49.141 -51.1079 49.141 11.4823 40.9988 -51.1079 40.9988 6.68283 GPRESSAVG: 45662000 -10.2894 49.7752 -48.9874 51.1894 12.4081 41.0057 -53.3598 40.1193 8.06958 TIMING: 45662000 CPU: 40306.8, 0.0088466/step Wall: 40306.8, 0.0088466/step, 10.6602 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45662000 1882.9242 10323.3461 6808.6475 78.8168 -68096.8672 -464.8268 0.0000 0.0000 22008.3806 -27459.5787 311.0115 -49467.9593 -27281.5323 308.9414 -54.7026 -61.6441 312057.1844 2.8198 3.3961 PRESSURE: 45662500 -301.11 -47.8241 -29.6976 -47.8241 -185.347 247.712 -29.6976 247.712 -436.855 GPRESSURE: 45662500 -342.471 119.136 -111.859 -141.142 -286.272 229.63 -180.803 -21.179 -303.044 PRESSAVG: 45662500 21.5593 28.1537 21.313 28.1537 9.22288 39.3565 21.313 39.3565 -6.80446 GPRESSAVG: 45662500 21.5619 26.5626 19.1776 27.9107 7.64483 39.5191 24.5648 38.4452 -6.48648 TIMING: 45662500 CPU: 40311.3, 0.00888556/step Wall: 40311.3, 0.00888556/step, 10.7059 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45662500 1875.3882 10472.0443 6932.8857 84.0810 -67848.9640 -669.7641 0.0000 0.0000 21988.6354 -27165.6935 310.7325 -49154.3290 -26988.5270 309.5292 -307.7708 -310.5958 311587.2903 7.9926 7.5734 LDB: ============= START OF LOAD BALANCING ============== 40316.8 LDB: ============== END OF LOAD BALANCING =============== 40316.8 LDB: =============== DONE WITH MIGRATION ================ 40316.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40317.1 LDB: Largest compute 280 load 0.038693 is 12.9% of average load 0.300782 LDB: Average compute 0.011367 is 3.8% of average load 0.300782 LDB: TIME 40317.1 LOAD: AVG 0.300782 MAX 0.323408 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40317.1 LOAD: AVG 0.300782 MAX 0.323408 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40317.1 LOAD: AVG 0.300782 MAX 0.318756 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40317.1 LDB: =============== DONE WITH MIGRATION ================ 40317.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45663000 600.188 429.934 170.828 429.934 570.619 32.7452 170.828 32.7452 -379.365 GPRESSURE: 45663000 512.432 343.179 242.764 246.73 596.317 301.126 169.264 294.117 -241.067 PRESSAVG: 45663000 -27.3316 69.7153 39.3993 69.7153 54.1497 -9.8711 39.3993 -9.8711 -14.9412 GPRESSAVG: 45663000 -29.4778 68.8454 42.3285 69.651 55.0037 -9.84227 39.649 -10.3239 -14.1953 TIMING: 45663000 CPU: 40315.7, 0.00887438/step Wall: 40315.7, 0.00887438/step, 10.6912 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45663000 1845.9353 10318.1937 6906.7183 73.9594 -67743.0537 -599.5274 0.0000 0.0000 22111.4986 -27086.2758 312.4688 -49197.7744 -26907.3165 310.1886 263.8142 289.2272 311221.9782 3.9590 3.7769 PRESSURE: 45663500 -387.629 64.556 -179.755 64.556 -147.032 278.184 -179.755 278.184 -306.009 GPRESSURE: 45663500 -260.061 -120.577 -213.69 71.9343 -138.039 327.539 -224.521 279.702 -305.601 PRESSAVG: 45663500 -38.1006 -5.6007 25.5662 -5.6007 85.702 66.4988 25.5662 66.4988 13.9247 GPRESSAVG: 45663500 -38.676 -2.88514 25.4119 -4.21814 87.9877 65.633 26.354 64.3952 14.5366 TIMING: 45663500 CPU: 40320.2, 0.0088745/step Wall: 40320.2, 0.0088745/step, 10.6901 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45663500 1826.0828 10377.8059 6905.1247 108.4251 -67848.3153 -523.1064 0.0000 0.0000 21818.4539 -27335.5292 308.3276 -49153.9832 -27171.5650 310.6337 -280.2234 -234.5669 310693.1212 20.5087 21.2828 PRESSURE: 45664000 203.378 691.293 405.478 691.293 -595.481 -238.8 405.478 -238.8 -622.301 GPRESSURE: 45664000 117.164 622.274 334.598 460.594 -645.772 -276.959 327.328 -192.027 -455.544 PRESSAVG: 45664000 -63.988 42.3763 72.1842 42.3763 32.1318 75.0292 72.1842 75.0292 -7.494 GPRESSAVG: 45664000 -64.0041 41.7087 70.9952 43.7931 32.3464 76.2116 72.7699 76.6648 -7.70068 TIMING: 45664000 CPU: 40324.6, 0.00888447/step Wall: 40324.6, 0.00888447/step, 10.7008 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45664000 1875.7476 10358.0098 6801.1895 73.3365 -67597.0048 -708.6453 0.0000 0.0000 21965.5278 -27231.8389 310.4060 -49197.3666 -27060.0841 310.1267 -338.1346 -328.0505 311348.5547 -13.1167 -13.1194 PRESSURE: 45664500 236.937 168.417 374.137 168.417 99.2292 -73.2879 374.137 -73.2879 996.267 GPRESSURE: 45664500 227.204 326.218 342.453 66.1208 237.32 62.7048 178.805 -162.594 894.005 PRESSAVG: 45664500 -43.7834 -15.8454 17.5204 -15.8454 -12.4317 -4.16936 17.5204 -4.16936 22.5202 GPRESSAVG: 45664500 -42.7543 -14.2458 20.1251 -15.3778 -11.6657 -4.16571 15.731 -3.82393 20.9545 TIMING: 45664500 CPU: 40329.1, 0.00892256/step Wall: 40329.1, 0.00892256/step, 10.7455 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45664500 1817.8660 10388.2980 6853.0333 81.7938 -67810.6716 -412.7294 0.0000 0.0000 21918.2964 -27164.1135 309.7385 -49082.4099 -26985.7746 310.1400 444.1443 452.8431 311401.2862 -11.2316 -11.1552 LDB: ============= START OF LOAD BALANCING ============== 40331 LDB: ============== END OF LOAD BALANCING =============== 40331 LDB: =============== DONE WITH MIGRATION ================ 40331 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40331.4 LDB: Largest compute 280 load 0.038887 is 12.9% of average load 0.302448 LDB: Average compute 0.011373 is 3.8% of average load 0.302448 LDB: TIME 40331.4 LOAD: AVG 0.302448 MAX 0.329474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40331.4 LOAD: AVG 0.302448 MAX 0.329474 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40331.4 LOAD: AVG 0.302448 MAX 0.320452 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40331.4 LDB: =============== DONE WITH MIGRATION ================ 40331.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45665000 109.872 76.6975 156.98 76.6975 -594.244 -2.29436 156.98 -2.29436 -530.3 GPRESSURE: 45665000 7.1375 30.7971 51.741 193.188 -481.124 -136.433 248.973 53.1974 -521.478 PRESSAVG: 45665000 -46.6371 -26.6605 -20.8946 -26.6605 52.2085 -28.0265 -20.8946 -28.0265 1.66391 GPRESSAVG: 45665000 -46.6465 -25.9843 -24.5481 -26.4031 52.3199 -28.2097 -19.0656 -29.1286 3.50913 TIMING: 45665000 CPU: 40333.5, 0.0089553/step Wall: 40333.5, 0.0089553/step, 10.7837 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45665000 1885.3368 10328.4193 6887.1669 89.6845 -67592.7787 -643.4818 0.0000 0.0000 22058.9223 -26986.7308 311.7258 -49045.6530 -26816.5824 310.2329 -338.2240 -331.8214 311259.2865 2.4118 3.0609 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45665000 WRITING COORDINATES TO DCD FILE AT STEP 45665000 WRITING COORDINATES TO RESTART FILE AT STEP 45665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45665500 -112.393 358.339 -457.103 358.339 79.2199 103.648 -457.103 103.648 -281.129 GPRESSURE: 45665500 -39.5948 673.296 -413.076 445.576 63.2975 -20.3876 -293.569 -20.7268 -275.321 PRESSAVG: 45665500 10.8916 -62.2542 26.2825 -62.2542 15.7528 -55.9964 26.2825 -55.9964 11.6705 GPRESSAVG: 45665500 10.5141 -62.0604 26.4138 -62.2418 16.0397 -54.4359 25.1971 -57.3933 12.5825 TIMING: 45665500 CPU: 40338, 0.00891463/step Wall: 40338, 0.00891463/step, 10.7335 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45665500 1884.6483 10319.4671 6846.1913 90.7461 -67547.4588 -595.9124 0.0000 0.0000 22014.9696 -26987.3489 311.1047 -49002.3185 -26819.5233 311.0666 -104.7673 -83.8726 311575.6346 12.7716 13.0454 PRESSURE: 45666000 178.014 -460.524 -221.072 -460.524 17.4687 -48.4009 -221.072 -48.4009 104.742 GPRESSURE: 45666000 251.255 -362.912 43.8568 -426.88 141.217 -81.1995 -357.429 98.4373 -116.795 PRESSAVG: 45666000 18.5718 8.49654 4.20509 8.49654 -23.167 -8.70315 4.20509 -8.70315 -7.80187 GPRESSAVG: 45666000 18.5822 9.46144 5.79122 8.80877 -24.1729 -9.69538 6.59669 -8.84106 -6.76748 TIMING: 45666000 CPU: 40342.5, 0.00891886/step Wall: 40342.5, 0.00891886/step, 10.7373 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45666000 1808.4810 10320.6293 6851.4357 73.4501 -67841.8635 -419.5434 0.0000 0.0000 22061.0787 -27146.3323 311.7562 -49207.4109 -26964.2219 310.5878 100.0750 91.8923 310806.5703 -4.1324 -4.1194 LDB: ============= START OF LOAD BALANCING ============== 40345.3 LDB: ============== END OF LOAD BALANCING =============== 40345.3 LDB: =============== DONE WITH MIGRATION ================ 40345.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40345.6 LDB: Largest compute 2615 load 0.037334 is 12.4% of average load 0.301046 LDB: Average compute 0.011378 is 3.8% of average load 0.301046 LDB: TIME 40345.7 LOAD: AVG 0.301046 MAX 0.324254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40345.7 LOAD: AVG 0.301046 MAX 0.324254 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40345.7 LOAD: AVG 0.301046 MAX 0.319079 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40345.7 LDB: =============== DONE WITH MIGRATION ================ 40345.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45666500 -232.235 -24.4394 303.685 -24.4394 152.578 148.92 303.685 148.92 -593.574 GPRESSURE: 45666500 -196.47 -54.1314 442.464 -3.3875 68.6547 57.0309 354.783 60.88 -472.314 PRESSAVG: 45666500 -16.2525 -51.8223 0.548325 -51.8223 -25.4647 -37.129 0.548325 -37.129 -9.10782 GPRESSAVG: 45666500 -14.3225 -51.4124 1.94623 -50.907 -26.2565 -39.051 1.30161 -37.7004 -7.97724 TIMING: 45666500 CPU: 40346.9, 0.00891078/step Wall: 40346.9, 0.00891078/step, 10.7264 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45666500 1935.4751 10367.6300 6851.0965 93.3697 -67630.7059 -591.2179 0.0000 0.0000 22009.0078 -26965.3446 311.0204 -48974.3524 -26792.9402 310.6910 -224.4104 -200.0429 311426.4992 -16.9417 -16.1854 PRESSURE: 45667000 -270.193 -299.515 5.53707 -299.515 -535.428 208.935 5.53707 208.935 -686.212 GPRESSURE: 45667000 -315.864 -227.547 84.7019 -101.061 -466.01 45.8063 22.3723 234.267 -622.638 PRESSAVG: 45667000 6.09449 -3.61091 -15.7915 -3.61091 54.098 -2.12657 -15.7915 -2.12657 5.18722 GPRESSAVG: 45667000 5.43091 -4.08204 -16.4242 -5.29263 54.2963 -0.396865 -15.1757 -4.96227 4.27272 TIMING: 45667000 CPU: 40351.4, 0.00890997/step Wall: 40351.4, 0.00890997/step, 10.7241 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45667000 1867.9190 10337.7277 6819.0910 86.0661 -67338.2314 -837.1224 0.0000 0.0000 21927.8583 -27136.6917 309.8736 -49064.5500 -26957.2420 310.4806 -497.2776 -468.1706 310743.5922 21.7933 21.3333 PRESSURE: 45667500 76.1537 -208.692 20.0592 -208.692 -300.988 -391.682 20.0592 -391.682 289.753 GPRESSURE: 45667500 157.921 -186.926 -22.5968 -325.947 -254.793 -183.424 53.7589 -356.39 208.68 PRESSAVG: 45667500 4.91547 -36.8543 13.08 -36.8543 -34.6601 -0.55529 13.08 -0.55529 -26.0223 GPRESSAVG: 45667500 3.91181 -37.0246 11.8995 -35.5948 -34.1637 -2.29077 11.7671 1.68374 -24.4449 TIMING: 45667500 CPU: 40355.8, 0.00890187/step Wall: 40355.8, 0.00890187/step, 10.7132 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45667500 1867.2661 10403.7394 6835.5645 79.2051 -67733.8459 -417.8305 0.0000 0.0000 21992.7028 -26973.1984 310.7900 -48965.9012 -26805.4376 310.8516 21.6397 37.2693 310800.1283 -18.5890 -18.2322 LDB: ============= START OF LOAD BALANCING ============== 40359.5 LDB: ============== END OF LOAD BALANCING =============== 40359.5 LDB: =============== DONE WITH MIGRATION ================ 40359.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40359.9 LDB: Largest compute 130 load 0.037114 is 12.2% of average load 0.303056 LDB: Average compute 0.011410 is 3.8% of average load 0.303056 LDB: TIME 40359.9 LOAD: AVG 0.303056 MAX 0.331033 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40359.9 LOAD: AVG 0.303056 MAX 0.331033 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40359.9 LOAD: AVG 0.303056 MAX 0.320139 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40359.9 LDB: =============== DONE WITH MIGRATION ================ 40359.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45668000 -342.991 146.873 -91.9886 146.873 -211.678 79.9543 -91.9886 79.9543 373.835 GPRESSURE: 45668000 -478.634 219.095 -1.1182 103.422 -197.122 68.4203 -1.1926 -49.1749 477.666 PRESSAVG: 45668000 -20.2884 -39.4527 19.8201 -39.4527 111.905 -65.1421 19.8201 -65.1421 47.6357 GPRESSAVG: 45668000 -20.0562 -39.4903 21.4539 -39.0296 112.124 -65.7651 16.9232 -68.0449 48.3759 TIMING: 45668000 CPU: 40360.3, 0.00889996/step Wall: 40360.3, 0.00889996/step, 10.7096 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45668000 1853.9480 10294.3286 6924.0779 78.8177 -67611.3292 -715.3135 0.0000 0.0000 22057.3288 -27118.1416 311.7033 -49175.4704 -26950.5049 310.2929 -60.2780 -66.0300 310794.5934 46.4176 46.8146 PRESSURE: 45668500 532.21 269.598 -121.605 269.598 3.21543 -233.686 -121.605 -233.686 -107.971 GPRESSURE: 45668500 390.607 101.336 -130.459 100.265 172.12 -59.2201 -7.97704 -442.226 -87.7771 PRESSAVG: 45668500 -41.8773 -59.0051 98.4313 -59.0051 51.7311 -2.15444 98.4313 -2.15444 44.848 GPRESSAVG: 45668500 -42.0594 -58.9123 98.1509 -59.5882 52.5951 -3.19443 99.1133 -1.87943 41.8584 TIMING: 45668500 CPU: 40364.7, 0.00888231/step Wall: 40364.7, 0.00888231/step, 10.6871 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45668500 1890.4461 10433.3121 6841.3651 89.8034 -67643.7886 -736.8522 0.0000 0.0000 22238.5645 -26887.1497 314.2644 -49125.7142 -26719.5029 310.9472 142.4849 158.3164 310305.6535 18.2339 17.4647 PRESSURE: 45669000 362.36 68.7836 288.643 68.7836 458.075 1.76653 288.643 1.76653 87.5354 GPRESSURE: 45669000 492.484 -13.8926 229.138 133.319 415.238 -102.5 46.6699 143.098 62.6279 PRESSAVG: 45669000 -8.30132 5.99499 4.73747 5.99499 -0.397698 70.5146 4.73747 70.5146 -1.96983 GPRESSAVG: 45669000 -6.83691 6.5515 5.8402 7.43675 -1.49418 69.1986 5.08906 72.9207 -2.25082 TIMING: 45669000 CPU: 40369.2, 0.00888662/step Wall: 40369.2, 0.00888662/step, 10.6911 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45669000 1904.6009 10427.6306 6876.0258 79.8665 -67285.9108 -782.1456 0.0000 0.0000 22088.4904 -26691.4422 312.1436 -48779.9326 -26516.8364 312.5351 302.6568 323.4499 311708.7847 -3.5563 -3.5273 LDB: ============= START OF LOAD BALANCING ============== 40373.7 LDB: ============== END OF LOAD BALANCING =============== 40373.7 LDB: =============== DONE WITH MIGRATION ================ 40373.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40374.1 LDB: Largest compute 2530 load 0.035988 is 12.0% of average load 0.300896 LDB: Average compute 0.011370 is 3.8% of average load 0.300896 LDB: TIME 40374.1 LOAD: AVG 0.300896 MAX 0.323719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40374.1 LOAD: AVG 0.300896 MAX 0.323719 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40374.1 LOAD: AVG 0.300896 MAX 0.317456 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40374.1 LDB: =============== DONE WITH MIGRATION ================ 40374.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45669500 63.876 5.22522 168.254 5.22522 -381.347 -639.522 168.254 -639.522 236.503 GPRESSURE: 45669500 254.706 -115.617 317.225 -38.1959 -316.484 -327.922 -29.7029 -786.776 74.0181 PRESSAVG: 45669500 -29.6935 -72.1108 -1.4456 -72.1108 78.5853 21.0934 -1.4456 21.0934 12.7588 GPRESSAVG: 45669500 -29.1033 -72.2415 -1.93234 -74.9431 79.4508 22.1303 -1.94965 21.0087 13.7791 TIMING: 45669500 CPU: 40373.6, 0.00887652/step Wall: 40373.6, 0.00887652/step, 10.6777 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45669500 1864.5086 10320.4331 6901.0061 79.7377 -67382.0894 -753.1139 0.0000 0.0000 22081.6226 -26887.8951 312.0466 -48969.5177 -26711.1089 312.4816 -26.9892 4.0803 311718.5099 20.5502 21.3755 WRITING COORDINATES TO DCD FILE AT STEP 45670000 WRITING COORDINATES TO RESTART FILE AT STEP 45670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45670000 481.198 -86.6978 128.552 -86.6978 339.774 146.314 128.552 146.314 472.357 GPRESSURE: 45670000 593.78 -148.329 127.988 -250.06 315.549 227.988 -24.8848 391.606 386.991 PRESSAVG: 45670000 -62.6862 -63.8539 21.6557 -63.8539 80.4111 -40.6909 21.6557 -40.6909 -0.510668 GPRESSAVG: 45670000 -64.386 -64.2506 21.144 -63.2189 81.1994 -41.9204 23.6142 -38.3081 -0.598554 TIMING: 45670000 CPU: 40378, 0.00887135/step Wall: 40378, 0.00887135/step, 10.6703 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45670000 1856.0005 10428.5694 6830.1334 76.1589 -67656.2192 -666.2330 0.0000 0.0000 21951.8381 -27179.7520 310.2125 -49131.5901 -27007.3272 310.2882 431.1096 432.1068 309865.0640 5.7381 5.4049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45670000 PRESSURE: 45670500 -175.939 -398.333 238.11 -398.333 -11.5278 114.661 238.11 114.661 -579.547 GPRESSURE: 45670500 -243.483 -275.444 209.456 -460.383 71.5145 227.329 222.281 183.761 -462.746 PRESSAVG: 45670500 -107.77 -72.1036 16.3332 -72.1036 60.0312 -50.1033 16.3332 -50.1033 -28.5808 GPRESSAVG: 45670500 -107.218 -74.2523 15.2495 -71.9608 63.8559 -49.0557 16.3773 -52.4956 -28.3416 TIMING: 45670500 CPU: 40382.5, 0.00891227/step Wall: 40382.5, 0.00891227/step, 10.7182 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45670500 1892.7526 10382.4856 6830.5629 88.8111 -67291.4429 -851.8967 0.0000 0.0000 21945.5051 -27003.2223 310.1230 -48948.7273 -26831.6360 310.9900 -255.6713 -211.5713 312707.8547 -25.4400 -23.9011 LDB: ============= START OF LOAD BALANCING ============== 40388 LDB: ============== END OF LOAD BALANCING =============== 40388 LDB: =============== DONE WITH MIGRATION ================ 40388 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40388.3 LDB: Largest compute 143 load 0.037243 is 12.4% of average load 0.300115 LDB: Average compute 0.011326 is 3.8% of average load 0.300115 LDB: TIME 40388.3 LOAD: AVG 0.300115 MAX 0.319271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40388.3 LOAD: AVG 0.300115 MAX 0.319271 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40388.3 LOAD: AVG 0.300115 MAX 0.317472 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40388.3 LDB: =============== DONE WITH MIGRATION ================ 40388.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45671000 -214.268 273.81 -311.547 273.81 -531.525 -162.643 -311.547 -162.643 -281.335 GPRESSURE: 45671000 -273.53 191.408 -304.056 195.052 -557.85 -276.034 -183.645 -60.7301 -114.239 PRESSAVG: 45671000 -18.0927 -60.8783 -10.7368 -60.8783 -0.634798 -15.3192 -10.7368 -15.3192 46.0952 GPRESSAVG: 45671000 -19.4133 -57.5975 -10.2423 -58.3215 -0.246831 -15.8983 -12.2499 -14.7331 44.6465 TIMING: 45671000 CPU: 40386.9, 0.00885737/step Wall: 40386.9, 0.00885737/step, 10.651 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45671000 1900.8495 10326.1158 6893.6245 78.6599 -67696.6841 -542.2008 0.0000 0.0000 22028.8597 -27010.7754 311.3009 -49039.6350 -26824.0588 310.7398 -342.3763 -315.2065 312176.6153 9.1226 8.3288 PRESSURE: 45671500 618.663 -582.778 375.108 -582.778 34.2011 -176.787 375.108 -176.787 617.353 GPRESSURE: 45671500 732.308 -632.18 441.409 -318.997 25.7873 -228.793 276.974 -141.973 619.271 PRESSAVG: 45671500 -16.8104 -42.3245 -40.4258 -42.3245 3.86271 63.9902 -40.4258 63.9902 6.71886 GPRESSAVG: 45671500 -17.485 -44.1411 -40.7878 -38.5308 2.53769 65.334 -38.5179 64.838 7.39105 TIMING: 45671500 CPU: 40391.3, 0.00884895/step Wall: 40391.3, 0.00884895/step, 10.6396 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45671500 1755.1785 10315.1941 6867.1995 75.6738 -67775.5574 -424.6806 0.0000 0.0000 21998.5899 -27188.4023 310.8732 -49186.9922 -27010.9416 309.8682 423.4056 459.1221 310816.5815 -2.0763 -2.5187 PRESSURE: 45672000 -509.939 232.994 165.187 232.994 -280.314 -657.888 165.187 -657.888 -551.728 GPRESSURE: 45672000 -377.246 154.085 199.448 73.8806 -394.323 -542.649 254.438 -403.323 -522.127 PRESSAVG: 45672000 -38.6588 31.5401 -28.8937 31.5401 29.6013 -3.93533 -28.8937 -3.93533 -18.3398 GPRESSAVG: 45672000 -38.4643 29.6349 -30.4288 28.8165 28.896 -2.70937 -26.8399 -0.75976 -15.6045 TIMING: 45672000 CPU: 40395.8, 0.00887691/step Wall: 40395.8, 0.00887691/step, 10.672 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45672000 1892.3509 10467.9226 6856.9365 81.1672 -67504.3836 -743.3585 0.0000 0.0000 21859.2324 -27090.1326 308.9039 -48949.3650 -26924.3733 310.2934 -447.3270 -431.2320 312349.7619 -9.1324 -8.3909 PRESSURE: 45672500 -180.066 -305.774 -169.206 -305.774 -111.09 -174.59 -169.206 -174.59 -503.207 GPRESSURE: 45672500 -361.576 -309.845 -109.109 -213.962 34.7446 -290.894 -178.96 -11.622 -417.567 PRESSAVG: 45672500 -45.7472 8.25073 -10.854 8.25073 59.0063 6.64217 -10.854 6.64217 -6.1905 GPRESSAVG: 45672500 -46.1628 9.38829 -9.37302 9.63159 58.2636 5.24748 -8.88735 8.53093 -6.92816 TIMING: 45672500 CPU: 40400.2, 0.00885033/step Wall: 40400.2, 0.00885033/step, 10.6388 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45672500 1958.2990 10321.3260 6878.6678 83.5203 -67258.6853 -742.8658 0.0000 0.0000 21825.9391 -26933.7990 308.4334 -48759.7382 -26767.5474 311.2336 -264.7878 -248.1328 311868.2930 2.3562 1.7242 LDB: ============= START OF LOAD BALANCING ============== 40402.1 LDB: ============== END OF LOAD BALANCING =============== 40402.1 LDB: =============== DONE WITH MIGRATION ================ 40402.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40402.5 LDB: Largest compute 143 load 0.038483 is 12.8% of average load 0.300276 LDB: Average compute 0.011345 is 3.8% of average load 0.300276 LDB: TIME 40402.5 LOAD: AVG 0.300276 MAX 0.32117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40402.5 LOAD: AVG 0.300276 MAX 0.32117 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40402.5 LOAD: AVG 0.300276 MAX 0.317551 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40402.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40402.5 PRESSURE: 45673000 -551.504 65.2246 25.284 65.2246 -721.258 -154.572 25.284 -154.572 154.376 GPRESSURE: 45673000 -313.331 -259.907 -56.7225 255.63 -729.852 -93.2741 103.592 -113.035 -62.8987 PRESSAVG: 45673000 -75.6484 -7.00951 -17.6795 -7.00951 15.7497 -18.3916 -17.6795 -18.3916 -35.3304 GPRESSAVG: 45673000 -73.4841 -8.20218 -19.8932 -4.12892 13.3789 -18.2894 -19.1257 -19.8956 -36.0476 TIMING: 45673000 CPU: 40404.6, 0.00886296/step Wall: 40404.6, 0.00886296/step, 10.6528 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45673000 1839.2146 10403.3555 6901.1613 100.6397 -67410.2440 -685.3261 0.0000 0.0000 21896.4927 -26954.7063 309.4304 -48851.1990 -26778.8166 311.3262 -372.7951 -368.6938 312626.5896 -31.7430 -32.0509 PRESSURE: 45673500 -15.568 544.028 -184.449 544.028 -250.744 188.086 -184.449 188.086 -10.1163 GPRESSURE: 45673500 7.21208 522.118 -139.081 327.618 -192.156 41.5618 -97.0015 30.4382 -24.7082 PRESSAVG: 45673500 -48.1139 -4.34396 1.17708 -4.34396 -45.1389 30.2249 1.17708 30.2249 -42.2543 GPRESSAVG: 45673500 -46.7623 -1.87519 3.46117 -4.87238 -45.1815 31.9378 0.489005 30.6237 -43.1369 TIMING: 45673500 CPU: 40409, 0.00879441/step Wall: 40409, 0.00879441/step, 10.5692 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45673500 1853.0083 10345.6857 6856.0999 68.6759 -67474.8085 -780.2989 0.0000 0.0000 21925.6037 -27206.0339 309.8418 -49131.6376 -27033.0471 309.8734 -92.1426 -69.8840 311601.6026 -45.1690 -45.0269 PRESSURE: 45674000 22.156 -170.954 349.427 -170.954 193.864 -89.8019 349.427 -89.8019 -171.548 GPRESSURE: 45674000 49.9033 -194.764 88.801 -122 113.672 -289.324 405.118 27 -156.086 PRESSAVG: 45674000 41.563 39.0442 9.03438 39.0442 -38.0568 18.8148 9.03438 18.8148 8.72335 GPRESSAVG: 45674000 40.7342 39.6803 8.48522 39.1475 -38.8992 17.6707 8.42219 18.7078 9.72858 TIMING: 45674000 CPU: 40413.4, 0.00884296/step Wall: 40413.4, 0.00884296/step, 10.6263 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45674000 1904.0280 10196.3525 6851.7072 89.8763 -67584.7718 -663.2801 0.0000 0.0000 21937.1076 -27268.9802 310.0043 -49206.0879 -27100.2317 308.6456 14.8241 2.4964 311333.1658 4.0765 3.8545 LDB: ============= START OF LOAD BALANCING ============== 40416.3 LDB: ============== END OF LOAD BALANCING =============== 40416.3 LDB: =============== DONE WITH MIGRATION ================ 40416.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40416.6 LDB: Largest compute 2548 load 0.038112 is 12.7% of average load 0.301065 LDB: Average compute 0.011346 is 3.8% of average load 0.301065 LDB: TIME 40416.6 LOAD: AVG 0.301065 MAX 0.325588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40416.6 LOAD: AVG 0.301065 MAX 0.325588 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40416.6 LOAD: AVG 0.301065 MAX 0.318603 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40416.6 LDB: =============== DONE WITH MIGRATION ================ 40416.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45674500 -548.51 44.3311 233.194 44.3311 406.305 152.592 233.194 152.592 -278.089 GPRESSURE: 45674500 -513.933 28.4881 286.647 133.718 339.792 71.3643 415.976 108.824 -207.25 PRESSAVG: 45674500 75.5925 0.881677 20.5236 0.881677 -36.5156 16.3162 20.5236 16.3162 2.33408 GPRESSAVG: 45674500 76.1432 2.01858 21.8909 1.04032 -37.4911 16.6896 19.2064 17.7659 3.26714 TIMING: 45674500 CPU: 40417.9, 0.00886356/step Wall: 40417.9, 0.00886356/step, 10.6498 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45674500 1817.4827 10425.8690 6880.3549 78.0198 -67675.8187 -583.3668 0.0000 0.0000 21917.7948 -27139.6643 309.7314 -49057.4591 -26971.8858 310.3864 -140.0981 -127.1305 311339.5436 13.8037 13.9731 WRITING COORDINATES TO DCD FILE AT STEP 45675000 WRITING COORDINATES TO RESTART FILE AT STEP 45675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45675000 1152.83 -137.339 -132.873 -137.339 -414.385 50.6081 -132.873 50.6081 -31.7527 GPRESSURE: 45675000 950.513 -131.62 -20.5037 -54.6638 -110.898 -49.6211 -48.8449 -35.0116 -114.602 PRESSAVG: 45675000 19.5901 37.3291 -61.7094 37.3291 -69.1753 -10.1779 -61.7094 -10.1779 -17.9209 GPRESSAVG: 45675000 21.1346 37.2046 -61.8301 36.831 -69.9663 -8.76365 -59.6519 -10.5479 -18.3829 TIMING: 45675000 CPU: 40422.3, 0.00888911/step Wall: 40422.3, 0.00888911/step, 10.6793 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45675000 1872.7955 10280.9886 6850.9805 88.1853 -67727.2742 -473.9934 0.0000 0.0000 22308.1224 -26800.1953 315.2473 -49108.3177 -26624.8099 310.9991 235.5625 241.6707 311931.4058 -22.5021 -22.4049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45675000 PRESSURE: 45675500 -291.924 -292.628 270.722 -292.628 -487.754 -32.9395 270.722 -32.9395 3.64828 GPRESSURE: 45675500 -202.283 -200.495 213.494 -153.236 -521.081 30.8285 302.147 -121.459 56.8325 PRESSAVG: 45675500 90.0199 -9.5468 -74.5407 -9.5468 -58.382 12.8042 -74.5407 12.8042 -6.11549 GPRESSAVG: 45675500 89.1094 -7.61778 -75.1546 -8.59014 -58.6836 10.1583 -72.1742 12.3715 -5.1281 TIMING: 45675500 CPU: 40426.8, 0.00887017/step Wall: 40426.8, 0.00887017/step, 10.6553 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45675500 1906.9271 10364.7355 6846.8878 85.2405 -67303.5279 -679.5490 0.0000 0.0000 21779.2578 -27000.0282 307.7737 -48779.2860 -26821.1495 311.4161 -258.6767 -222.1769 312912.1283 8.5075 8.4326 LDB: ============= START OF LOAD BALANCING ============== 40430.5 LDB: ============== END OF LOAD BALANCING =============== 40430.5 LDB: =============== DONE WITH MIGRATION ================ 40430.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40430.8 LDB: Largest compute 280 load 0.040514 is 13.4% of average load 0.301639 LDB: Average compute 0.011359 is 3.8% of average load 0.301639 LDB: TIME 40430.8 LOAD: AVG 0.301639 MAX 0.320978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40430.8 LOAD: AVG 0.301639 MAX 0.320978 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40430.8 LOAD: AVG 0.301639 MAX 0.319702 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40430.8 LDB: =============== DONE WITH MIGRATION ================ 40430.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45676000 -112.124 167.123 45.0283 167.123 -394.792 -2.58213 45.0283 -2.58213 309.06 GPRESSURE: 45676000 -28.4107 129.241 133.057 289.735 -288.194 -29.3069 96.7567 131.289 158.263 PRESSAVG: 45676000 21.2649 10.7362 24.7063 10.7362 -33.4252 -0.346605 24.7063 -0.346605 31.2649 GPRESSAVG: 45676000 21.2504 11.4834 24.7196 9.8457 -32.6025 0.547203 23.2371 0.240557 30.3289 TIMING: 45676000 CPU: 40431.2, 0.00886642/step Wall: 40431.2, 0.00886642/step, 10.6496 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45676000 1937.5133 10398.0161 6873.3334 75.4666 -67990.2125 -396.8271 0.0000 0.0000 22093.9891 -27008.7211 312.2213 -49102.7102 -26836.1708 310.9419 -65.9519 -52.7805 311761.8170 6.3682 6.3256 PRESSURE: 45676500 -229.951 -92.8955 157.46 -92.8955 -254.459 -308.874 157.46 -308.874 255.316 GPRESSURE: 45676500 -18.6517 -25.5464 -17.0764 -316.293 -288.478 -141.477 6.58496 -168.071 188.153 PRESSAVG: 45676500 29.6658 35.9409 50.9669 35.9409 -40.8411 -69.3793 50.9669 -69.3793 -3.25893 GPRESSAVG: 45676500 31.2615 35.7079 51.32 35.4198 -43.0702 -70.1068 51.9524 -70.8639 -3.57077 TIMING: 45676500 CPU: 40435.6, 0.00886037/step Wall: 40435.6, 0.00886037/step, 10.6411 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45676500 1881.1462 10358.4131 6848.5778 91.9870 -67519.7580 -634.1931 0.0000 0.0000 21852.6351 -27121.1919 308.8106 -48973.8270 -26943.4040 310.7439 -76.3645 -39.6590 311691.8032 -4.8114 -5.1265 PRESSURE: 45677000 90.4354 -100.091 549.924 -100.091 227.22 139.594 549.924 139.594 -506.312 GPRESSURE: 45677000 81.4246 -211.561 400.135 -370.825 174.215 87.8476 427.727 129.654 -354.113 PRESSAVG: 45677000 44.6188 -1.71838 103.354 -1.71838 -63.7464 -32.1218 103.354 -32.1218 20.2599 GPRESSAVG: 45677000 44.7702 -3.73697 103.111 -0.404992 -61.9955 -33.5393 103.531 -32.7135 20.3868 TIMING: 45677000 CPU: 40440.1, 0.00892583/step Wall: 40440.1, 0.00892583/step, 10.7184 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45677000 1905.8690 10443.6909 6828.5146 86.5965 -67809.4993 -533.3768 0.0000 0.0000 21944.3067 -27133.8985 310.1061 -49078.2052 -26957.8519 310.8657 -62.8854 -32.8243 311099.4294 0.3775 1.0539 LDB: ============= START OF LOAD BALANCING ============== 40444.7 LDB: ============== END OF LOAD BALANCING =============== 40444.7 LDB: =============== DONE WITH MIGRATION ================ 40444.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40445.1 LDB: Largest compute 2615 load 0.037403 is 12.4% of average load 0.301411 LDB: Average compute 0.011351 is 3.8% of average load 0.301411 LDB: TIME 40445.1 LOAD: AVG 0.301411 MAX 0.324842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40445.1 LOAD: AVG 0.301411 MAX 0.324842 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40445.1 LOAD: AVG 0.301411 MAX 0.319491 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40445.1 LDB: =============== DONE WITH MIGRATION ================ 40445.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45677500 -172.577 28.1615 72.7056 28.1615 116.821 -24.3406 72.7056 -24.3406 -858.552 GPRESSURE: 45677500 -271.257 -95.4405 -2.43992 -147.148 104.829 -20.9167 176.015 24.8438 -710.515 PRESSAVG: 45677500 -28.279 21.3026 -22.4061 21.3026 -35.0727 9.78704 -22.4061 9.78704 -11.9673 GPRESSAVG: 45677500 -28.1453 20.3969 -24.3014 21.3142 -35.0095 7.91807 -18.8124 10.922 -11.6629 TIMING: 45677500 CPU: 40444.5, 0.00892281/step Wall: 40444.5, 0.00892281/step, 10.7136 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45677500 1890.7856 10311.6684 6910.5830 84.9131 -67590.0298 -673.1194 0.0000 0.0000 22005.0899 -27060.1091 310.9650 -49065.1990 -26876.9646 310.8830 -304.7690 -292.3143 311792.3323 -25.1063 -24.9392 PRESSURE: 45678000 966.81 -211.984 51.3723 -211.984 37.2907 115.599 51.3723 115.599 379.738 GPRESSURE: 45678000 988.988 -285.188 157.298 -117.331 102.628 -71.1752 132.864 -16.194 335.996 PRESSAVG: 45678000 117.996 -40.5923 -41.9703 -40.5923 -147.536 -3.55767 -41.9703 -3.55767 10.612 GPRESSAVG: 45678000 116.645 -41.5698 -38.5774 -38.5244 -146.978 -1.30639 -42.5663 -1.94503 8.29731 TIMING: 45678000 CPU: 40449, 0.00886771/step Wall: 40449, 0.00886771/step, 10.6462 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45678000 1903.6197 10352.2287 6926.1970 74.1362 -67759.8228 -564.0088 0.0000 0.0000 21868.3572 -27199.2929 309.0328 -49067.6500 -27028.5837 310.7857 461.2794 475.8709 309777.3592 -6.3093 -7.3453 PRESSURE: 45678500 293.358 372.458 132.281 372.458 388.733 143.602 132.281 143.602 292.753 GPRESSURE: 45678500 412.783 252.019 133.947 437.356 209.338 -50.2918 140.332 99.7538 435.455 PRESSAVG: 45678500 53.3779 -34.9871 12.0843 -34.9871 -75.9103 -60.8758 12.0843 -60.8758 -1.41269 GPRESSAVG: 45678500 54.9816 -33.9802 11.7499 -36.4615 -77.1959 -61.3039 11.6073 -62.4753 -1.00409 TIMING: 45678500 CPU: 40453.4, 0.00885206/step Wall: 40453.4, 0.00885205/step, 10.6262 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45678500 1882.2591 10279.1768 6911.0580 75.3166 -67482.3599 -741.7801 0.0000 0.0000 21955.3331 -27120.9964 310.2619 -49076.3296 -26941.2348 311.1359 324.9483 352.5256 310941.5751 -7.9817 -7.7395 LDB: ============= START OF LOAD BALANCING ============== 40458.9 LDB: ============== END OF LOAD BALANCING =============== 40458.9 LDB: =============== DONE WITH MIGRATION ================ 40458.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40459.2 LDB: Largest compute 280 load 0.041195 is 13.7% of average load 0.301607 LDB: Average compute 0.011391 is 3.8% of average load 0.301607 LDB: TIME 40459.2 LOAD: AVG 0.301607 MAX 0.329282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40459.2 LOAD: AVG 0.301607 MAX 0.329282 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40459.2 LOAD: AVG 0.301607 MAX 0.319438 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40459.2 LDB: =============== DONE WITH MIGRATION ================ 40459.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45679000 -40.3973 66.0574 136.829 66.0574 182.225 167.629 136.829 167.629 -247.86 GPRESSURE: 45679000 33.3193 -130.607 282.941 332.121 126.182 -21.9662 -176.142 223.473 -246.581 PRESSAVG: 45679000 48.4581 21.201 3.70354 21.201 -59.7806 8.65168 3.70354 8.65168 10.7442 GPRESSAVG: 45679000 48.121 20.4861 7.03262 22.2664 -61.6676 7.33751 3.81449 9.26488 12.8235 TIMING: 45679000 CPU: 40457.8, 0.00882941/step Wall: 40457.8, 0.00882941/step, 10.5977 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45679000 1815.2837 10356.2428 6914.2309 84.3055 -67698.3550 -562.2940 0.0000 0.0000 21918.8678 -27171.7184 309.7466 -49090.5862 -26988.9840 310.0916 -35.3440 -29.0266 311602.2903 -0.1928 -0.2410 PRESSURE: 45679500 -209.689 -0.767273 -0.0104697 -0.767273 -61.6509 384.693 -0.0104697 384.693 -25.4875 GPRESSURE: 45679500 -126.897 135.574 -175.853 -21.7032 -155.864 540.429 -54.9003 261.695 -8.56933 PRESSAVG: 45679500 29.4273 75.0067 37.2416 75.0067 -52.5872 -43.8532 37.2416 -43.8532 -21.1786 GPRESSAVG: 45679500 30.9032 77.242 36.4001 75.0121 -51.9341 -43.9001 38.4195 -41.6869 -21.4133 TIMING: 45679500 CPU: 40462.2, 0.00882357/step Wall: 40462.2, 0.00882357/step, 10.5895 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45679500 1893.2859 10354.2274 6820.8346 81.2231 -67552.8432 -726.9571 0.0000 0.0000 21806.0407 -27324.1886 308.1522 -49130.2293 -27150.3433 309.6200 -98.9424 -97.1103 311367.4096 -14.7795 -14.1481 WRITING COORDINATES TO DCD FILE AT STEP 45680000 WRITING COORDINATES TO RESTART FILE AT STEP 45680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45680000 589.65 7.55783 -116.609 7.55783 78.67 -172.291 -116.609 -172.291 -256.286 GPRESSURE: 45680000 585.634 -11.196 -124.751 201.058 98.8654 98.6621 -92.96 -339.792 -278.172 PRESSAVG: 45680000 84.8736 67.3981 -68.775 67.3981 -73.3779 -25.4556 -68.775 -25.4556 25.9663 GPRESSAVG: 45680000 84.3446 67.1513 -68.3578 66.9175 -73.9662 -24.713 -67.144 -25.0765 24.873 TIMING: 45680000 CPU: 40466.7, 0.00892281/step Wall: 40466.7, 0.00892281/step, 10.7074 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45680000 1892.1821 10353.2315 6840.2159 99.9324 -67515.6810 -715.9509 0.0000 0.0000 22135.0799 -26910.9901 312.8020 -49046.0700 -26739.9077 310.4195 137.3445 135.4425 311354.2525 12.4873 11.7504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45680000 PRESSURE: 45680500 -425.654 249.941 51.1545 249.941 -210.723 133.514 51.1545 133.514 62.8198 GPRESSURE: 45680500 -352.928 231.892 22.4636 154.581 -171.035 8.99024 220.211 144.239 1.20944 PRESSAVG: 45680500 76.3188 81.6374 -11.644 81.6374 -58.8855 -28.3244 -11.644 -28.3244 2.24299 GPRESSAVG: 45680500 74.9953 82.4388 -11.5935 80.8228 -60.2008 -28.7489 -11.2135 -29.4953 2.23737 TIMING: 45680500 CPU: 40471.1, 0.00881616/step Wall: 40471.1, 0.00881616/step, 10.5782 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45680500 1897.0420 10298.0193 6881.7323 94.3000 -67621.3722 -664.2080 0.0000 0.0000 22101.2242 -27013.2624 312.3236 -49114.4867 -26834.5883 311.7812 -191.1857 -174.2513 310569.8275 6.5588 5.6773 LDB: ============= START OF LOAD BALANCING ============== 40473.1 LDB: ============== END OF LOAD BALANCING =============== 40473.1 LDB: =============== DONE WITH MIGRATION ================ 40473.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40473.4 LDB: Largest compute 136 load 0.040762 is 13.5% of average load 0.300835 LDB: Average compute 0.011349 is 3.8% of average load 0.300835 LDB: TIME 40473.4 LOAD: AVG 0.300835 MAX 0.322789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40473.4 LOAD: AVG 0.300835 MAX 0.322789 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40473.4 LOAD: AVG 0.300835 MAX 0.318386 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40473.4 LDB: =============== DONE WITH MIGRATION ================ 40473.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45681000 -492.494 333.309 152.166 333.309 -343.917 -123.059 152.166 -123.059 -251.462 GPRESSURE: 45681000 -309.253 250.429 237.61 52.2046 -433.928 -286.217 75.1451 -311.543 -167.827 PRESSAVG: 45681000 2.02559 1.26106 -37.6198 1.26106 24.6518 -53.7997 -37.6198 -53.7997 -3.9858 GPRESSAVG: 45681000 1.00387 -1.11727 -36.6448 1.69656 24.4517 -51.5499 -34.6232 -50.7127 -4.40063 TIMING: 45681000 CPU: 40475.5, 0.00888315/step Wall: 40475.5, 0.00888315/step, 10.6573 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45681000 1839.9960 10176.5141 6871.1691 97.6095 -67401.3023 -807.2622 0.0000 0.0000 21984.4462 -27238.8295 310.6733 -49223.2757 -27066.3915 310.5150 -362.6244 -303.6695 311603.0714 7.5639 7.0183 PRESSURE: 45681500 548.94 -129.9 280.336 -129.9 312.997 468.414 280.336 468.414 464.478 GPRESSURE: 45681500 660.044 56.3933 169.103 -81.5428 428.416 540.908 304.271 298.89 323.375 PRESSAVG: 45681500 65.6285 26.1997 -31.8204 26.1997 -31.1921 -62.2697 -31.8204 -62.2697 -1.10354 GPRESSAVG: 45681500 64.7673 25.3701 -33.428 26.9786 -33.2569 -63.8739 -31.904 -59.7342 0.228101 TIMING: 45681500 CPU: 40480, 0.00892188/step Wall: 40480, 0.00892188/step, 10.7025 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45681500 1875.6696 10282.8985 6885.4131 89.9486 -67827.6683 -398.1439 0.0000 0.0000 21929.0442 -27162.8382 309.8904 -49091.8823 -26993.0813 309.2524 442.1384 470.6117 311208.9331 11.1110 10.5795 PRESSURE: 45682000 428.971 417.994 198.215 417.994 440.815 -75.3877 198.215 -75.3877 655.818 GPRESSURE: 45682000 449.861 232.461 214.012 352.578 520.377 -154.446 306.738 4.66777 548.768 PRESSAVG: 45682000 20.7175 -10.9533 4.51044 -10.9533 31.138 -48.95 4.51044 -48.95 -7.00464 GPRESSAVG: 45682000 22.1999 -11.8052 5.75576 -10.6115 32.2931 -49.2625 3.75672 -49.6486 -7.70684 TIMING: 45682000 CPU: 40484.5, 0.00892113/step Wall: 40484.5, 0.00892113/step, 10.7004 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45682000 1845.4301 10328.8159 6870.1141 74.7067 -67636.7840 -613.5912 0.0000 0.0000 21820.2679 -27311.0405 308.3532 -49131.3084 -27125.4087 310.3392 508.5347 506.3351 310475.3281 14.9503 15.5954 LDB: ============= START OF LOAD BALANCING ============== 40487.3 LDB: ============== END OF LOAD BALANCING =============== 40487.3 LDB: =============== DONE WITH MIGRATION ================ 40487.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40487.7 LDB: Largest compute 280 load 0.038023 is 12.6% of average load 0.302541 LDB: Average compute 0.011401 is 3.8% of average load 0.302541 LDB: TIME 40487.7 LOAD: AVG 0.302541 MAX 0.322304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40487.7 LOAD: AVG 0.302541 MAX 0.322304 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40487.7 LOAD: AVG 0.302541 MAX 0.320518 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40487.7 LDB: =============== DONE WITH MIGRATION ================ 40487.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45682500 -4.66613 251.232 -246.816 251.232 617.329 242.942 -246.816 242.942 853.937 GPRESSURE: 45682500 52.1103 138.934 -130.998 213.977 621.883 162.882 -148.791 291.488 865.298 PRESSAVG: 45682500 42.13 31.0025 39.4299 31.0025 61.0254 -75.6788 39.4299 -75.6788 37.4073 GPRESSAVG: 45682500 43.6992 31.3974 38.3308 31.36 61.6979 -74.3427 39.4866 -75.4936 36.2488 TIMING: 45682500 CPU: 40488.9, 0.00893386/step Wall: 40488.9, 0.00893386/step, 10.7144 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45682500 1867.3198 10298.7052 6880.1603 72.7646 -67708.8253 -578.6452 0.0000 0.0000 21998.1863 -27170.3343 310.8675 -49168.5206 -27005.8002 309.7177 488.8668 513.0970 310348.3874 46.8542 47.2153 PRESSURE: 45683000 -185.033 90.2764 268.527 90.2764 29.4533 -275.168 268.527 -275.168 -623.348 GPRESSURE: 45683000 -169.51 119.765 280.596 41.3529 -94.4727 -294.079 323.133 -220.282 -523.658 PRESSAVG: 45683000 -16.9836 -16.6459 1.21571 -16.6459 -0.293938 -114.213 1.21571 -114.213 -18.6662 GPRESSAVG: 45683000 -15.6843 -16.5417 -0.0246686 -18.708 -1.82 -115.311 3.02245 -114.593 -17.7954 TIMING: 45683000 CPU: 40493.4, 0.00888618/step Wall: 40493.4, 0.00888618/step, 10.656 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45683000 1919.4225 10452.5785 6823.8214 91.9189 -67743.1392 -511.2763 0.0000 0.0000 21934.0593 -27032.6148 309.9613 -48966.6741 -26853.8855 310.7857 -259.6423 -262.5470 311372.7800 -11.9813 -11.7665 PRESSURE: 45683500 -767.381 332.036 -292.202 332.036 -357 -15.0019 -292.202 -15.0019 -311.694 GPRESSURE: 45683500 -574.617 422.627 -244.524 387.308 -493.523 -4.69534 -74.9527 -174.916 -358.891 PRESSAVG: 45683500 -13.7966 -21.5754 -105.157 -21.5754 13.7564 -19.9982 -105.157 -19.9982 21.862 GPRESSAVG: 45683500 -14.4 -23.1676 -104.254 -23.5526 15.2205 -19.0503 -105.62 -19.8185 21.51 TIMING: 45683500 CPU: 40497.8, 0.008838/step Wall: 40497.8, 0.008838/step, 10.597 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45683500 1849.8661 10397.0239 6863.8731 83.8575 -67573.9840 -710.5781 0.0000 0.0000 21951.7888 -27138.1526 310.2118 -49089.9414 -26962.8176 310.5960 -478.6916 -475.6769 313344.8449 7.2739 7.4435 LDB: ============= START OF LOAD BALANCING ============== 40501.5 LDB: ============== END OF LOAD BALANCING =============== 40501.5 LDB: =============== DONE WITH MIGRATION ================ 40501.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40501.9 LDB: Largest compute 136 load 0.037021 is 12.3% of average load 0.300057 LDB: Average compute 0.011314 is 3.8% of average load 0.300057 LDB: TIME 40501.9 LOAD: AVG 0.300057 MAX 0.317671 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40501.9 LOAD: AVG 0.300057 MAX 0.317671 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40501.9 LOAD: AVG 0.300057 MAX 0.317671 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40501.9 LDB: =============== DONE WITH MIGRATION ================ 40501.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45684000 -251.001 219.658 193.405 219.658 14.7481 44.4922 193.405 44.4922 -513.758 GPRESSURE: 45684000 -33.501 79.2443 -73.46 95.7445 -226.568 136.916 151.525 -82.1433 -442.259 PRESSAVG: 45684000 -16.136 -23.2853 -87.7207 -23.2853 -46.2471 -48.1493 -87.7207 -48.1493 7.3381 GPRESSAVG: 45684000 -16.9498 -21.9366 -89.932 -22.2722 -47.0161 -49.9836 -89.0404 -47.6537 7.28654 TIMING: 45684000 CPU: 40502.2, 0.0088241/step Wall: 40502.2, 0.0088241/step, 10.5791 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45684000 1891.1699 10369.2548 6900.6313 96.4834 -67523.4653 -586.1573 0.0000 0.0000 21904.2379 -26947.8452 309.5398 -48852.0831 -26772.8138 310.9152 -250.0036 -234.1092 312091.0169 -18.3483 -18.8931 PRESSURE: 45684500 27.3939 352.703 360.825 352.703 141.408 14.2869 360.825 14.2869 120.586 GPRESSURE: 45684500 120.706 174.631 157.536 346.495 200.26 -22.3587 336.287 -87.9995 63.8545 PRESSAVG: 45684500 54.7605 19.4966 10.5279 19.4966 -44.8386 -42.6733 10.5279 -42.6733 -18.5704 GPRESSAVG: 45684500 54.0167 16.9754 11.624 18.1373 -45.2785 -42.7238 12.4127 -44.2103 -17.3688 TIMING: 45684500 CPU: 40506.6, 0.00888302/step Wall: 40506.6, 0.00888302/step, 10.6485 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45684500 1842.9382 10305.6597 6855.5465 97.2298 -67528.6914 -654.9574 0.0000 0.0000 22104.0089 -26978.2658 312.3629 -49082.2747 -26799.2366 311.4762 96.4626 128.2734 311852.1053 -2.8828 -2.8768 PRESSURE: 45685000 -700.017 97.6944 21.457 97.6944 -382.942 86.453 21.457 86.453 -166.46 GPRESSURE: 45685000 -687.842 -115.743 -47.0671 -156.983 -281.768 -161.473 -43.6168 201.554 -161.629 PRESSAVG: 45685000 29.7509 46.2799 14.8808 46.2799 -37.4758 -14.0292 14.8808 -14.0292 0.341103 GPRESSAVG: 45685000 29.6623 48.8269 14.7527 45.2749 -35.8619 -13.7627 13.552 -13.8019 0.553276 TIMING: 45685000 CPU: 40511.1, 0.00891629/step Wall: 40511.1, 0.00891629/step, 10.6872 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45685000 1890.5438 10435.3536 6889.7162 82.2690 -67592.7736 -648.6262 0.0000 0.0000 21891.2712 -27052.2460 309.3566 -48943.5172 -26890.9939 310.6013 -416.4731 -377.0796 311871.8720 -2.4613 -1.8821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45685000 WRITING COORDINATES TO DCD FILE AT STEP 45685000 WRITING COORDINATES TO RESTART FILE AT STEP 45685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45685000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 40515.7 LDB: ============== END OF LOAD BALANCING =============== 40515.7 LDB: =============== DONE WITH MIGRATION ================ 40515.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40516.1 LDB: Largest compute 280 load 0.038710 is 12.9% of average load 0.300804 LDB: Average compute 0.011366 is 3.8% of average load 0.300804 LDB: TIME 40516.1 LOAD: AVG 0.300804 MAX 0.319506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40516.1 LOAD: AVG 0.300804 MAX 0.319506 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40516.1 LOAD: AVG 0.300804 MAX 0.318153 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40516.1 LDB: =============== DONE WITH MIGRATION ================ 40516.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45685500 -168.429 -150.003 224.813 -150.003 190.963 266.201 224.813 266.201 -80.4481 GPRESSURE: 45685500 -174.318 -62.5399 370.265 -157.006 255.686 128.07 108.788 -4.69492 -70.6392 PRESSAVG: 45685500 -2.68496 -48.2265 8.95237 -48.2265 -53.7895 56.7579 8.95237 56.7579 -25.0112 GPRESSAVG: 45685500 -2.75172 -47.1946 10.8998 -47.5014 -54.0515 58.3152 8.98856 55.1473 -23.2028 TIMING: 45685500 CPU: 40515.5, 0.00888073/step Wall: 40515.5, 0.00888073/step, 10.6433 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45685500 1826.1242 10210.7302 6923.9027 79.8808 -67536.6852 -722.9024 0.0000 0.0000 21958.9885 -27259.9612 310.3136 -49218.9497 -27081.6213 310.4148 -19.3045 3.5763 312468.4818 -27.1619 -26.6687 PRESSURE: 45686000 -247.764 221.376 86.7883 221.376 157.803 129.991 86.7883 129.991 -469.548 GPRESSURE: 45686000 -195.586 144.82 128.444 148.667 175.008 64.1422 -24.8626 99.8833 -418.433 PRESSAVG: 45686000 -56.7166 -43.5706 68.1126 -43.5706 9.64345 -32.1113 68.1126 -32.1113 4.74005 GPRESSAVG: 45686000 -55.8576 -44.5871 69.2907 -42.5776 12.9127 -35.0022 65.4879 -31.5441 4.54766 TIMING: 45686000 CPU: 40520, 0.00888924/step Wall: 40520, 0.00888924/step, 10.6523 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45686000 1847.2815 10346.5173 6864.4997 73.9305 -67679.5796 -539.3540 0.0000 0.0000 21928.6354 -27158.0692 309.8846 -49086.7046 -26991.2010 310.5491 -186.5030 -146.3372 310490.2597 -14.1110 -12.7991 PRESSURE: 45686500 47.6193 184.732 -114.95 184.732 266.907 28.8969 -114.95 28.8969 290.229 GPRESSURE: 45686500 241.761 79.2568 -210.807 257.694 342.98 18.6331 -152.718 -118.616 97.1106 PRESSAVG: 45686500 -3.47102 5.05797 27.169 5.05797 24.5563 7.45149 27.169 7.45149 24.8506 GPRESSAVG: 45686500 -2.27939 5.48228 26.7085 5.3409 25.61 8.18489 26.9998 6.68177 23.4004 TIMING: 45686500 CPU: 40524.4, 0.00886807/step Wall: 40524.4, 0.00886807/step, 10.6257 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45686500 1851.4184 10437.7906 6841.9998 79.4723 -67427.0253 -866.4703 0.0000 0.0000 22165.7510 -26917.0636 313.2354 -49082.8146 -26745.9105 310.5607 201.5852 227.2837 310356.9984 15.3120 15.5770 LDB: ============= START OF LOAD BALANCING ============== 40529.9 LDB: ============== END OF LOAD BALANCING =============== 40529.9 LDB: =============== DONE WITH MIGRATION ================ 40529.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40530.3 LDB: Largest compute 2598 load 0.039250 is 13.1% of average load 0.300539 LDB: Average compute 0.011327 is 3.8% of average load 0.300539 LDB: TIME 40530.3 LOAD: AVG 0.300539 MAX 0.323033 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40530.3 LOAD: AVG 0.300539 MAX 0.323033 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40530.3 LOAD: AVG 0.300539 MAX 0.318184 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40530.3 LDB: =============== DONE WITH MIGRATION ================ 40530.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45687000 -58.8461 -330.137 -232.034 -330.137 -156.576 89.2234 -232.034 89.2234 -115.08 GPRESSURE: 45687000 1.68659 -404.071 -368.968 -226.177 -97.2418 135.153 -253.677 261.469 -179.34 PRESSAVG: 45687000 -53.3061 4.87693 23.4265 4.87693 22.2046 43.4388 23.4265 43.4388 2.34085 GPRESSAVG: 45687000 -51.5967 2.7358 24.241 5.90694 21.404 41.8841 25.1463 46.2893 2.12883 TIMING: 45687000 CPU: 40528.9, 0.00887977/step Wall: 40528.9, 0.00887977/step, 10.6385 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45687000 1820.6989 10340.1570 6803.1348 63.7797 -67609.9673 -596.9542 0.0000 0.0000 22079.8054 -27099.3457 312.0209 -49179.1511 -26929.9813 310.5928 -110.1675 -91.6316 312783.4692 -9.5869 -9.3546 PRESSURE: 45687500 307.346 148.572 47.12 148.572 -192.063 -290.618 47.12 -290.618 214.09 GPRESSURE: 45687500 294.236 31.5525 107.213 189.63 -101.353 -311.186 21.0103 117.401 186.693 PRESSAVG: 45687500 -42.4297 -7.19486 46.8824 -7.19486 -22.8373 -1.17371 46.8824 -1.17371 -2.17518 GPRESSAVG: 45687500 -42.8208 -7.65206 46.0615 -6.60647 -23.4204 -2.83726 46.9246 -2.34886 -2.99377 TIMING: 45687500 CPU: 40533.3, 0.00885128/step Wall: 40533.3, 0.00885128/step, 10.6031 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45687500 1946.4906 10243.3340 6829.9519 79.4520 -67898.1711 -389.8015 0.0000 0.0000 21877.1234 -27311.6208 309.1567 -49188.7442 -27135.5865 310.1810 109.7909 126.5254 312788.6091 -22.4807 -23.0783 PRESSURE: 45688000 -367.856 -299.21 -364.377 -299.21 -478.38 -237.225 -364.377 -237.225 -126.772 GPRESSURE: 45688000 -413.09 -361.533 -540.938 -398.409 -375.593 -273.533 -246.61 -116.985 -90.0307 PRESSAVG: 45688000 5.71494 39.2382 47.4785 39.2382 2.37733 -18.5901 47.4785 -18.5901 0.0800293 GPRESSAVG: 45688000 5.4934 38.6293 45.6389 38.8142 0.965623 -18.6405 50.6034 -15.7349 -0.275605 TIMING: 45688000 CPU: 40537.7, 0.00890649/step Wall: 40537.7, 0.00890649/step, 10.668 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45688000 1834.2211 10354.8568 6879.7230 89.4405 -67610.7839 -571.9022 0.0000 0.0000 22078.1766 -26946.2681 311.9979 -49024.4447 -26776.3208 310.1179 -324.3361 -292.9048 313727.7173 2.7241 2.0611 PRESSURE: 45688500 -163.652 -7.22063 -43.5064 -7.22063 -32.5785 -90.0992 -43.5064 -90.0992 369.867 GPRESSURE: 45688500 -140.376 9.80242 -180.872 7.2327 74.4091 69.0348 3.9516 125.947 352.729 PRESSAVG: 45688500 -4.7377 18.2544 0.874935 18.2544 37.1501 -38.074 0.874935 -38.074 -8.29306 GPRESSAVG: 45688500 -4.80106 19.0288 -0.00984306 16.6912 37.4224 -36.6702 0.873983 -40.9373 -9.98165 TIMING: 45688500 CPU: 40542.2, 0.00887853/step Wall: 40542.2, 0.00887853/step, 10.6333 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45688500 1871.3641 10419.9648 6897.3014 86.2825 -67835.0344 -513.7573 0.0000 0.0000 22049.7526 -27024.1263 311.5962 -49073.8789 -26850.2229 310.8851 57.8788 95.5872 311217.3606 8.0398 7.5466 LDB: ============= START OF LOAD BALANCING ============== 40544.1 LDB: ============== END OF LOAD BALANCING =============== 40544.1 LDB: =============== DONE WITH MIGRATION ================ 40544.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40544.5 LDB: Largest compute 280 load 0.038741 is 12.8% of average load 0.301890 LDB: Average compute 0.011365 is 3.8% of average load 0.301890 LDB: TIME 40544.5 LOAD: AVG 0.30189 MAX 0.321152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40544.5 LOAD: AVG 0.30189 MAX 0.321152 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40544.5 LOAD: AVG 0.30189 MAX 0.319969 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40544.5 LDB: =============== DONE WITH MIGRATION ================ 40544.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45689000 55.9621 -335.511 56.715 -335.511 167.033 148.913 56.715 148.913 -0.883857 GPRESSURE: 45689000 17.4869 -230.825 -42.5781 -87.5341 183.579 345.798 99.2959 -40.965 87.8738 PRESSAVG: 45689000 15.3153 38.8682 -11.2181 38.8682 37.93 5.75846 -11.2181 5.75846 20.8929 GPRESSAVG: 45689000 14.2025 40.4412 -9.806 38.3388 37.2572 6.87174 -10.1285 7.73079 23.6261 TIMING: 45689000 CPU: 40546.6, 0.00891831/step Wall: 40546.6, 0.00891831/step, 10.6797 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45689000 1891.6288 10388.2316 6894.6432 91.2214 -67674.8418 -647.1995 0.0000 0.0000 22094.0645 -26962.2518 312.2224 -49056.3162 -26781.0717 311.0588 74.0369 96.3131 311799.2059 24.7127 25.0286 PRESSURE: 45689500 -527.923 129.004 62.7616 129.004 -614.087 -56.032 62.7616 -56.032 77.9945 GPRESSURE: 45689500 -616.189 274.468 79.9177 -10.4165 -402.161 -6.16836 130.54 -53.8268 -9.41335 PRESSAVG: 45689500 -32.3229 -20.0797 1.80314 -20.0797 35.6845 -4.85515 1.80314 -4.85515 -7.18194 GPRESSAVG: 45689500 -31.5398 -21.2946 3.46253 -20.3062 35.8342 -7.15126 2.29018 -3.89664 -6.64 TIMING: 45689500 CPU: 40551.1, 0.00884762/step Wall: 40551.1, 0.00884762/step, 10.5938 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45689500 1853.4788 10398.0622 6870.3640 83.9962 -67735.1800 -531.4639 0.0000 0.0000 22083.7685 -26976.9743 312.0769 -49060.7428 -26797.1737 311.1818 -354.6718 -342.5879 312339.4203 -1.2735 -0.7819 WRITING COORDINATES TO DCD FILE AT STEP 45690000 WRITING COORDINATES TO RESTART FILE AT STEP 45690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45690000 -407.557 37.3761 59.8285 37.3761 80.2252 253.641 59.8285 253.641 -129.296 GPRESSURE: 45690000 -148.142 99.8835 -17.8361 -17.0951 11.6028 238.015 7.09343 132.542 -228.988 PRESSAVG: 45690000 39.0818 26.4759 19.4863 26.4759 -6.43108 -30.4208 19.4863 -30.4208 20.3429 GPRESSAVG: 45690000 40.5754 26.8957 18.177 24.2106 -7.7119 -29.6034 19.0869 -31.0159 20.0287 TIMING: 45690000 CPU: 40555.5, 0.00889605/step Wall: 40555.5, 0.00889605/step, 10.6506 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45690000 1886.9913 10330.6637 6918.5222 82.9262 -67603.4420 -700.9030 0.0000 0.0000 22064.5036 -27020.7380 311.8046 -49085.2416 -26852.7415 311.6248 -152.2090 -121.8424 310517.1766 17.6645 17.6307 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45690000 LDB: ============= START OF LOAD BALANCING ============== 40558.4 LDB: ============== END OF LOAD BALANCING =============== 40558.4 LDB: =============== DONE WITH MIGRATION ================ 40558.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40558.7 LDB: Largest compute 280 load 0.037250 is 12.3% of average load 0.302511 LDB: Average compute 0.011411 is 3.8% of average load 0.302511 LDB: TIME 40558.8 LOAD: AVG 0.302511 MAX 0.327081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40558.8 LOAD: AVG 0.302511 MAX 0.327081 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40558.8 LOAD: AVG 0.302511 MAX 0.320495 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40558.8 LDB: =============== DONE WITH MIGRATION ================ 40558.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45690500 -681.61 -102.297 -385.676 -102.297 -341.869 -97.8157 -385.676 -97.8157 99.9784 GPRESSURE: 45690500 -582.868 -179.267 -402.887 -72.8317 -401.239 -115.863 -141.988 -169.544 158.178 PRESSAVG: 45690500 -4.41546 43.9599 28.2604 43.9599 -26.4176 -14.6326 28.2604 -14.6326 -7.88462 GPRESSAVG: 45690500 -2.46511 44.3028 27.6075 42.5406 -25.5114 -14.7457 27.2181 -12.638 -7.92308 TIMING: 45690500 CPU: 40560, 0.00896273/step Wall: 40560, 0.00896273/step, 10.7291 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45690500 1871.4582 10311.8891 6868.1379 76.2963 -67349.7063 -890.2948 0.0000 0.0000 22017.2000 -27095.0198 311.1362 -49112.2198 -26924.9102 310.9466 -307.8336 -275.3096 311954.8083 -12.9059 -11.9665 PRESSURE: 45691000 12.3752 305.654 151.188 305.654 -481.476 169.255 151.188 169.255 -292.14 GPRESSURE: 45691000 -26.6288 101.637 161.72 400.644 -535.268 200.295 -36.6903 287.314 -253.127 PRESSAVG: 45691000 58.2725 6.81913 -30.9298 6.81913 0.346311 12.2418 -30.9298 12.2418 18.9932 GPRESSAVG: 45691000 57.4655 7.5917 -30.6617 5.82189 -0.604179 8.69078 -30.7788 12.7821 17.8795 TIMING: 45691000 CPU: 40564.4, 0.00889036/step Wall: 40564.4, 0.00889035/step, 10.6413 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45691000 1867.7616 10393.6151 6867.0481 90.6761 -67521.2641 -816.9236 0.0000 0.0000 22019.9953 -27099.0916 311.1757 -49119.0868 -26927.8087 311.3857 -253.7469 -271.6745 311370.7366 25.8707 24.9136 PRESSURE: 45691500 -543.959 222.834 -124.331 222.834 -397.219 -87.84 -124.331 -87.84 -356.801 GPRESSURE: 45691500 -459.938 87.5174 61.702 208.763 -222.385 -220.432 -288.583 -142.341 -540.644 PRESSAVG: 45691500 9.5071 15.8423 -22.0845 15.8423 -21.6092 71.7183 -22.0845 71.7183 -19.3615 GPRESSAVG: 45691500 9.66694 17.7461 -22.1787 16.8076 -17.6364 71.8009 -22.2913 70.6299 -21.4103 TIMING: 45691500 CPU: 40568.9, 0.00886397/step Wall: 40568.9, 0.00886397/step, 10.6085 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45691500 1925.1308 10402.0932 6866.3181 86.3384 -67624.4665 -664.5607 0.0000 0.0000 21930.3709 -27078.7756 309.9091 -49009.1465 -26907.3189 311.3269 -432.6597 -407.6559 311783.3744 -10.4879 -9.7933 LDB: ============= START OF LOAD BALANCING ============== 40572.6 LDB: ============== END OF LOAD BALANCING =============== 40572.6 LDB: =============== DONE WITH MIGRATION ================ 40572.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40573 LDB: Largest compute 280 load 0.039330 is 13.0% of average load 0.301796 LDB: Average compute 0.011361 is 3.8% of average load 0.301796 LDB: TIME 40573 LOAD: AVG 0.301796 MAX 0.329635 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40573 LOAD: AVG 0.301796 MAX 0.329635 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40573 LOAD: AVG 0.301796 MAX 0.31856 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40573 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40573 PRESSURE: 45692000 -4.04778 -71.8452 -347.058 -71.8452 154.169 187.339 -347.058 187.339 -253.871 GPRESSURE: 45692000 8.18144 -167.445 -348.044 -129.08 279.7 166.052 -497.244 132.112 -333.418 PRESSAVG: 45692000 -13.5693 -15.8228 -6.12736 -15.8228 21.1008 -48.63 -6.12736 -48.63 47.5675 GPRESSAVG: 45692000 -13.2203 -13.7465 -6.00334 -16.2871 20.4845 -48.9671 -4.26298 -47.1435 46.6958 TIMING: 45692000 CPU: 40573.4, 0.0089547/step Wall: 40573.4, 0.0089547/step, 10.7158 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45692000 1860.1338 10324.5411 6866.0467 79.7160 -67900.9302 -579.6330 0.0000 0.0000 21903.0095 -27447.1162 309.5225 -49350.1257 -27276.7725 309.3439 -34.5834 -15.1791 311364.5439 18.3663 17.9867 PRESSURE: 45692500 126.693 -169.548 375.091 -169.548 225.788 271.532 375.091 271.532 208.585 GPRESSURE: 45692500 157.055 -134.594 355.236 -25.0663 357.105 226.862 335.778 354.416 110.397 PRESSAVG: 45692500 -33.0001 -115.883 37.6334 -115.883 -3.63873 -4.44897 37.6334 -4.44897 -24.4088 GPRESSAVG: 45692500 -34.101 -117.975 41.5471 -115.551 -2.53231 -5.47442 38.3811 -3.95334 -24.5795 TIMING: 45692500 CPU: 40577.8, 0.00890491/step Wall: 40577.8, 0.00890491/step, 10.655 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45692500 1904.1703 10374.0752 6842.9126 64.0886 -67599.1224 -522.0208 0.0000 0.0000 22032.8910 -26903.0055 311.3579 -48935.8965 -26732.2955 310.4327 187.0220 208.1855 311231.7565 -20.3492 -20.4043 PRESSURE: 45693000 145.662 93.365 -90.015 93.365 -86.2623 35.4747 -90.015 35.4747 180.076 GPRESSURE: 45693000 219.851 69.0425 -205.559 235.499 -80.834 -75.8812 -6.11892 -11.236 98.5877 PRESSAVG: 45693000 -30.8417 0.180706 31.263 0.180706 -10.1237 13.8511 31.263 13.8511 28.8539 GPRESSAVG: 45693000 -30.9898 0.4199 31.1653 -1.0862 -9.5302 15.378 32.2955 13.4911 28.801 TIMING: 45693000 CPU: 40582.2, 0.0088735/step Wall: 40582.2, 0.0088735/step, 10.6162 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45693000 1816.1650 10315.1708 6874.5814 85.5711 -67561.3191 -731.3592 0.0000 0.0000 21903.1784 -27298.0115 309.5249 -49201.1900 -27131.7873 310.7106 79.8252 79.2015 310704.0382 -4.0372 -3.9063 LDB: ============= START OF LOAD BALANCING ============== 40586.9 LDB: ============== END OF LOAD BALANCING =============== 40586.9 LDB: =============== DONE WITH MIGRATION ================ 40586.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40587.2 LDB: Largest compute 280 load 0.039335 is 13.0% of average load 0.302297 LDB: Average compute 0.011365 is 3.8% of average load 0.302297 LDB: TIME 40587.2 LOAD: AVG 0.302297 MAX 0.325445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40587.2 LOAD: AVG 0.302297 MAX 0.325445 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40587.2 LOAD: AVG 0.302297 MAX 0.32001 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40587.2 LDB: =============== DONE WITH MIGRATION ================ 40587.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45693500 139.995 534.116 211.272 534.116 237.885 -285.15 211.272 -285.15 -264.328 GPRESSURE: 45693500 68.6807 341.658 154.715 342.021 231.798 -162.773 179.17 -413.319 -160.066 PRESSAVG: 45693500 -13.8103 23.1814 26.967 23.1814 28.2178 -47.9027 26.967 -47.9027 15.5015 GPRESSAVG: 45693500 -14.4561 22.0349 25.108 23.2911 28.456 -48.6309 26.1847 -49.6722 15.4313 TIMING: 45693500 CPU: 40586.7, 0.00890989/step Wall: 40586.7, 0.00890989/step, 10.6585 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45693500 1832.5521 10217.6878 6889.0336 73.4749 -67778.4298 -467.8758 0.0000 0.0000 21929.1940 -27304.3632 309.8925 -49233.5572 -27128.2448 309.9377 37.8509 46.8042 311380.7852 9.9697 9.8104 PRESSURE: 45694000 234.462 -119.153 -253.654 -119.153 134.019 163.914 -253.654 163.914 -267.647 GPRESSURE: 45694000 129.813 -90.8265 -254.723 -116.849 220.769 184.295 58.5338 397.745 -192.34 PRESSAVG: 45694000 -25.5636 -8.53198 -7.50252 -8.53198 77.6012 -60.8362 -7.50252 -60.8362 12.9017 GPRESSAVG: 45694000 -24.8281 -8.80112 -7.09403 -9.29137 76.0911 -63.4434 -6.03005 -60.8636 12.4576 TIMING: 45694000 CPU: 40591.1, 0.00883304/step Wall: 40591.1, 0.00883304/step, 10.5653 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45694000 1865.0194 10250.9469 6916.3113 77.4174 -67722.2445 -573.7886 0.0000 0.0000 21979.3429 -27206.9951 310.6012 -49186.3381 -27032.7648 309.2308 33.6109 52.7476 311393.0467 21.6464 21.2402 PRESSURE: 45694500 -19.599 14.732 464.599 14.732 180.916 54.4554 464.599 54.4554 -788.331 GPRESSURE: 45694500 -154.68 -59.3114 316.531 92.3556 397.767 65.0788 298.122 -40.1801 -820.239 PRESSAVG: 45694500 0.378609 -17.1196 30.2935 -17.1196 26.9054 -55.5108 30.2935 -55.5108 -6.81174 GPRESSAVG: 45694500 0.123811 -19.5197 31.7145 -17.3769 27.2626 -54.4504 30.2982 -56.0567 -6.26347 TIMING: 45694500 CPU: 40595.6, 0.00891257/step Wall: 40595.6, 0.00891257/step, 10.6592 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45694500 1857.3817 10344.9254 6833.1527 85.2283 -67611.7771 -704.7341 0.0000 0.0000 21907.3244 -27288.4987 309.5835 -49195.8231 -27116.6185 309.4492 -209.0049 -192.3843 309883.1185 6.8241 7.0410 LDB: ============= START OF LOAD BALANCING ============== 40601.1 LDB: ============== END OF LOAD BALANCING =============== 40601.1 LDB: =============== DONE WITH MIGRATION ================ 40601.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40601.4 LDB: Largest compute 2598 load 0.037830 is 12.6% of average load 0.300268 LDB: Average compute 0.011329 is 3.8% of average load 0.300268 LDB: TIME 40601.4 LOAD: AVG 0.300268 MAX 0.321558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40601.4 LOAD: AVG 0.300268 MAX 0.321558 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40601.4 LOAD: AVG 0.300268 MAX 0.317923 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40601.4 LDB: =============== DONE WITH MIGRATION ================ 40601.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45695000 -41.7316 204.474 -17.0278 204.474 146.986 -48.0626 -17.0278 -48.0626 -156.5 GPRESSURE: 45695000 -5.69698 237.102 -63.9104 59.3414 206.644 23.3139 -139.152 75.7749 -218.645 PRESSAVG: 45695000 -13.6629 4.74621 48.8528 4.74621 36.171 48.4059 48.8528 48.4059 19.3122 GPRESSAVG: 45695000 -13.1757 3.62826 47.9918 5.04969 37.3709 50.1727 52.4446 47.5341 18.3139 TIMING: 45695000 CPU: 40600, 0.008919/step Wall: 40600, 0.008919/step, 10.6656 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45695000 1869.0837 10372.9094 6842.8963 80.2272 -67611.1431 -516.0632 0.0000 0.0000 21821.5641 -27140.5256 308.3715 -48962.0896 -26964.2065 309.5507 -17.0819 -5.8995 312428.6617 13.9401 14.1697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45695000 WRITING COORDINATES TO DCD FILE AT STEP 45695000 WRITING COORDINATES TO RESTART FILE AT STEP 45695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45695500 -736.558 -135.914 -96.645 -135.914 -265.772 200.276 -96.645 200.276 -336.392 GPRESSURE: 45695500 -654.836 71.8705 -206.744 -209.636 -191.956 218.04 6.90993 50.0019 -448.382 PRESSAVG: 45695500 -57.0683 53.2697 -35.9124 53.2697 28.5021 -48.93 -35.9124 -48.93 11.5921 GPRESSAVG: 45695500 -57.5502 54.1186 -34.7876 54.9305 28.3504 -48.9826 -36.8836 -50.4615 12.7938 TIMING: 45695500 CPU: 40604.5, 0.00891423/step Wall: 40604.5, 0.00891423/step, 10.6587 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45695500 1908.2786 10327.4681 6831.9560 82.2228 -67538.5749 -806.4660 0.0000 0.0000 21948.7622 -27246.3532 310.1690 -49195.1154 -27081.7818 309.9531 -446.2405 -431.7247 311545.2711 -5.6580 -5.4687 PRESSURE: 45696000 -140.359 -123.674 -23.0117 -123.674 369.554 -75.8177 -23.0117 -75.8177 606.745 GPRESSURE: 45696000 -44.7835 -59.2952 -120.81 -1.74749 345.575 87.0411 125.115 0.542758 623.805 PRESSAVG: 45696000 -40.2619 67.0325 26.67 67.0325 13.0121 61.8745 26.67 61.8745 -0.246087 GPRESSAVG: 45696000 -37.428 67.783 26.2594 67.171 13.4144 61.9992 25.543 61.1826 -0.119845 TIMING: 45696000 CPU: 40608.9, 0.00885941/step Wall: 40608.9, 0.00885941/step, 10.5919 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45696000 1812.8147 10445.3000 6831.5432 86.1269 -67492.4741 -754.5290 0.0000 0.0000 21827.3721 -27243.8461 308.4536 -49071.2182 -27076.9100 309.5620 278.6466 308.1989 311277.5893 -9.1653 -8.0445 PRESSURE: 45696500 -274.246 28.1302 75.5273 28.1302 -165.463 270.31 75.5273 270.31 432.6 GPRESSURE: 45696500 -340.044 -108.499 35.925 -144.662 -146.218 261.904 -163.912 131.119 442.543 PRESSAVG: 45696500 34.7569 28.9277 -13.1062 28.9277 38.1502 20.2548 -13.1062 20.2548 37.2053 GPRESSAVG: 45696500 33.2498 29.347 -12.8482 30.5593 38.5323 17.7796 -14.1612 20.8354 36.76 TIMING: 45696500 CPU: 40613.3, 0.0088374/step Wall: 40613.3, 0.0088374/step, 10.5644 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45696500 1842.6128 10364.9003 6902.5148 85.7634 -67599.5398 -725.6138 0.0000 0.0000 21895.9241 -27233.4382 309.4224 -49129.3623 -27064.3240 310.1029 -2.3697 -14.5730 310149.7361 36.7041 36.1807 LDB: ============= START OF LOAD BALANCING ============== 40615.3 LDB: ============== END OF LOAD BALANCING =============== 40615.3 LDB: =============== DONE WITH MIGRATION ================ 40615.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40615.6 LDB: Largest compute 280 load 0.039016 is 13.0% of average load 0.300987 LDB: Average compute 0.011352 is 3.8% of average load 0.300987 LDB: TIME 40615.6 LOAD: AVG 0.300987 MAX 0.326543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40615.6 LOAD: AVG 0.300987 MAX 0.326543 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40615.6 LOAD: AVG 0.300987 MAX 0.317868 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40615.6 LDB: =============== DONE WITH MIGRATION ================ 40615.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45697000 297.354 209.449 15.0634 209.449 18.2437 38.5585 15.0634 38.5585 458.009 GPRESSURE: 45697000 419.43 223.724 -0.979455 132.593 -37.4138 -69.8635 -13.4269 -115.12 474.615 PRESSAVG: 45697000 -27.3377 48.6265 -52.1299 48.6265 71.984 7.55409 -52.1299 7.55409 30.9769 GPRESSAVG: 45697000 -25.041 48.5955 -52.119 49.8784 70.9253 9.02919 -50.0557 6.73801 30.4998 TIMING: 45697000 CPU: 40617.8, 0.00890663/step Wall: 40617.8, 0.00890663/step, 10.6459 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45697000 1830.5580 10216.2592 6860.0812 70.1164 -67744.2639 -704.6781 0.0000 0.0000 21952.2243 -27519.7030 310.2180 -49471.9273 -27349.3376 309.1382 257.8690 285.5436 309767.0046 25.2077 25.4614 PRESSURE: 45697500 -671.127 362.599 334.852 362.599 -178.615 -173.273 334.852 -173.273 -44.9395 GPRESSURE: 45697500 -726.961 205.088 291.564 165.812 -124.812 -90.8268 487.408 -54.4572 19.6318 PRESSAVG: 45697500 50.0246 -24.6655 71.775 -24.6655 -6.23328 4.75937 71.775 4.75937 10.953 GPRESSAVG: 45697500 46.5959 -24.5534 70.4831 -24.3134 -6.82232 4.74605 71.5286 3.75592 11.5786 TIMING: 45697500 CPU: 40622.2, 0.00884307/step Wall: 40622.2, 0.00884307/step, 10.5687 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45697500 1864.7764 10278.2650 6840.6826 72.4009 -67767.3026 -588.0537 0.0000 0.0000 22020.9367 -27278.2948 311.1890 -49299.2314 -27099.5362 309.7477 -298.2269 -277.3806 311940.6774 18.2481 17.1174 PRESSURE: 45698000 -48.1469 17.49 368.662 17.49 82.4091 280.42 368.662 280.42 122.33 GPRESSURE: 45698000 103.98 75.2501 314.928 51.4036 -16.4548 116.17 421.263 54.5142 141.139 PRESSAVG: 45698000 69.9432 -3.25241 -74.8218 -3.25241 -1.15578 -71.1302 -74.8218 -71.1302 19.4341 GPRESSAVG: 45698000 69.5317 -4.42641 -76.2702 -2.62431 -0.848889 -72.6001 -72.8918 -70.8517 18.9522 TIMING: 45698000 CPU: 40626.7, 0.00893069/step Wall: 40626.7, 0.00893069/step, 10.6722 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45698000 1836.8225 10443.9282 6891.5174 88.6497 -67874.0073 -469.8877 0.0000 0.0000 21934.4487 -27148.5283 309.9668 -49082.9770 -26987.1944 309.8638 52.1973 76.2212 311429.9132 29.4072 29.2116 LDB: ============= START OF LOAD BALANCING ============== 40629.5 LDB: ============== END OF LOAD BALANCING =============== 40629.5 LDB: =============== DONE WITH MIGRATION ================ 40629.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40629.9 LDB: Largest compute 2510 load 0.036665 is 12.2% of average load 0.300371 LDB: Average compute 0.011357 is 3.8% of average load 0.300371 LDB: TIME 40629.9 LOAD: AVG 0.300371 MAX 0.328197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40629.9 LOAD: AVG 0.300371 MAX 0.328197 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40629.9 LOAD: AVG 0.300371 MAX 0.318324 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40629.9 LDB: =============== DONE WITH MIGRATION ================ 40629.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45698500 43.8548 -103.261 -317.297 -103.261 184.632 3.0586 -317.297 3.0586 398.628 GPRESSURE: 45698500 86.7723 -79.4906 -249.256 -163.823 319.16 72.6184 -262.142 112.288 307.885 PRESSAVG: 45698500 -4.71589 94.72 -22.8295 94.72 37.4686 20.6679 -22.8295 20.6679 -13.623 GPRESSAVG: 45698500 -2.43167 92.5551 -23.7414 95.2621 35.9257 19.3898 -25.9439 20.1913 -11.5327 TIMING: 45698500 CPU: 40631.1, 0.00893357/step Wall: 40631.1, 0.00893357/step, 10.6744 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45698500 1862.6759 10509.4117 6872.8661 74.8507 -67766.4829 -559.9678 0.0000 0.0000 21837.4444 -27169.2018 308.5960 -49006.6462 -27000.5626 309.9933 209.0381 237.9393 310572.1344 6.3766 7.3204 PRESSURE: 45699000 561.316 -181.486 272.327 -181.486 -180.844 -193.519 272.327 -193.519 255.97 GPRESSURE: 45699000 594.681 -168.225 194.689 -123.761 -257.859 -176.479 163.48 -103.06 287.202 PRESSAVG: 45699000 92.3693 76.4053 -35.0092 76.4053 -27.4131 -33.6008 -35.0092 -33.6008 14.8054 GPRESSAVG: 45699000 92.5215 77.8167 -34.301 74.858 -25.5786 -33.0184 -34.9991 -36.4346 14.8305 TIMING: 45699000 CPU: 40635.6, 0.00894189/step Wall: 40635.6, 0.00894189/step, 10.6831 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45699000 1887.8390 10339.4078 6918.6963 78.7987 -67732.7932 -618.1524 0.0000 0.0000 21884.5028 -27241.7011 309.2610 -49126.2040 -27068.3129 311.1125 212.1475 208.0080 310255.3335 26.5872 27.2578 PRESSURE: 45699500 407.937 -220.213 -577.105 -220.213 -414.151 -194.448 -577.105 -194.448 -202.788 GPRESSURE: 45699500 301.688 -275.24 -482.259 -81.3683 -306.993 -96.5785 -572.387 -189.167 -191.495 PRESSAVG: 45699500 68.7424 38.8248 17.6853 38.8248 -94.9733 -13.2875 17.6853 -13.2875 6.89371 GPRESSAVG: 45699500 70.1701 36.5222 17.358 39.7204 -92.49 -12.3214 17.5552 -13.3765 6.97767 TIMING: 45699500 CPU: 40640.1, 0.00889578/step Wall: 40640.1, 0.00889578/step, 10.6267 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45699500 1885.0599 10269.0887 6868.9774 78.9668 -67779.1992 -576.0806 0.0000 0.0000 21959.6910 -27293.4961 310.3235 -49253.1871 -27105.4801 310.1912 -69.6677 -65.6004 311388.6371 -6.4458 -5.1141 LDB: ============= START OF LOAD BALANCING ============== 40643.8 LDB: ============== END OF LOAD BALANCING =============== 40643.8 LDB: =============== DONE WITH MIGRATION ================ 40643.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40644.1 LDB: Largest compute 280 load 0.041179 is 13.6% of average load 0.302916 LDB: Average compute 0.011414 is 3.8% of average load 0.302916 LDB: TIME 40644.1 LOAD: AVG 0.302916 MAX 0.327341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40644.1 LOAD: AVG 0.302916 MAX 0.327341 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40644.1 LOAD: AVG 0.302916 MAX 0.320887 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40644.2 LDB: =============== DONE WITH MIGRATION ================ 40644.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45700000 WRITING COORDINATES TO RESTART FILE AT STEP 45700000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45700000 188.264 -179.412 14.9633 -179.412 59.3591 372.432 14.9633 372.432 -347.422 GPRESSURE: 45700000 146.961 59.3056 -28.1322 -4.8395 73.9925 469.903 -130.913 320.104 -331.38 PRESSAVG: 45700000 45.1163 121.782 -31.4022 121.782 -57.4864 3.00321 -31.4022 3.00321 10.4948 GPRESSAVG: 45700000 45.1792 120.956 -30.8659 121.419 -57.972 2.79757 -31.4275 2.7339 10.723 TIMING: 45700000 CPU: 40644.5, 0.0089288/step Wall: 40644.5, 0.0089288/step, 10.665 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45700000 1911.1549 10364.7098 6889.6927 89.6208 -67630.5637 -660.3890 0.0000 0.0000 21984.9758 -27050.7987 310.6808 -49035.7745 -26884.2081 310.1775 -33.2665 -36.8089 311918.9344 -0.6251 -0.6899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45700000 WRITING VELOCITIES TO RESTART FILE AT STEP 45700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45700500 -489.403 100.894 -72.5581 100.894 -864.564 14.0753 -72.5581 14.0753 -432.335 GPRESSURE: 45700500 -437.515 296.166 44.5266 54.4595 -770.468 -127.445 -203.888 -122.537 -483.12 PRESSAVG: 45700500 4.03827 47.306 11.6995 47.306 -38.1271 -22.4691 11.6995 -22.4691 -25.0683 GPRESSAVG: 45700500 3.84257 45.252 13.4324 47.8942 -38.3022 -22.2971 12.1736 -20.9418 -25.2737 TIMING: 45700500 CPU: 40649, 0.00887316/step Wall: 40649, 0.00887316/step, 10.5973 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45700500 1887.0556 10355.6079 6922.4096 96.2762 -67480.2670 -756.1250 0.0000 0.0000 22205.6820 -26769.3607 313.7997 -48975.0427 -26594.4602 310.9587 -595.4340 -563.7010 311410.7517 -19.7190 -19.9111 PRESSURE: 45701000 -701.941 101.671 108.565 101.671 440.276 427.002 108.565 427.002 55.3206 GPRESSURE: 45701000 -675.808 19.044 45.6889 165.25 473.092 225.734 119.682 479.906 106.467 PRESSAVG: 45701000 58.7535 41.5016 13.148 41.5016 17.853 -42.5335 13.148 -42.5335 10.2105 GPRESSAVG: 45701000 59.1808 40.6242 11.7741 42.6387 18.8395 -42.66 13.0303 -43.6679 9.73309 TIMING: 45701000 CPU: 40653.4, 0.00888869/step Wall: 40653.4, 0.0088887/step, 10.6146 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45701000 1840.1414 10371.4630 6861.7410 78.1489 -67275.3078 -967.4509 0.0000 0.0000 21956.4513 -27134.8131 310.2777 -49091.2643 -26967.0169 311.8924 -68.7814 -32.0832 311390.1814 28.9390 29.2511 LDB: ============= START OF LOAD BALANCING ============== 40658 LDB: ============== END OF LOAD BALANCING =============== 40658 LDB: =============== DONE WITH MIGRATION ================ 40658 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40658.4 LDB: Largest compute 280 load 0.040836 is 13.5% of average load 0.301415 LDB: Average compute 0.011357 is 3.8% of average load 0.301415 LDB: TIME 40658.4 LOAD: AVG 0.301415 MAX 0.329703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40658.4 LOAD: AVG 0.301415 MAX 0.329703 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40658.4 LOAD: AVG 0.301415 MAX 0.319155 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40658.4 LDB: =============== DONE WITH MIGRATION ================ 40658.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45701500 -469.158 238.162 70.9207 238.162 -389.933 44.0283 70.9207 44.0283 -607.782 GPRESSURE: 45701500 -515.28 298.81 139.418 221.445 -354.002 153.182 71.9218 -7.80982 -477.146 PRESSAVG: 45701500 -37.1855 18.5558 20.3258 18.5558 10.8317 -23.4566 20.3258 -23.4566 5.18035 GPRESSAVG: 45701500 -36.5002 20.74 21.5677 17.3101 9.84843 -21.4493 21.3045 -24.7776 4.21775 TIMING: 45701500 CPU: 40657.9, 0.00894764/step Wall: 40657.9, 0.00894764/step, 10.6837 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45701500 1885.7165 10366.6125 6893.5501 87.2659 -67800.3379 -441.2423 0.0000 0.0000 21968.8088 -27039.6264 310.4523 -49008.4352 -26867.2637 309.8855 -488.9577 -448.8094 310376.5339 -7.0578 -7.4780 PRESSURE: 45702000 -479.804 11.6186 -494.169 11.6186 -480.344 330.708 -494.169 330.708 254.977 GPRESSURE: 45702000 -381.369 125.048 -408.43 81.7637 -502.948 90.8812 -290.354 417.127 158.256 PRESSAVG: 45702000 12.3623 -43.0954 21.7567 -43.0954 4.01667 -0.205734 21.7567 -0.205734 15.9912 GPRESSAVG: 45702000 10.2589 -44.2121 21.2892 -41.6066 2.76137 -0.253605 20.1186 1.58312 15.0967 TIMING: 45702000 CPU: 40662.3, 0.0088657/step Wall: 40662.3, 0.0088657/step, 10.5847 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45702000 1854.2935 10340.9380 6904.6103 107.2631 -67919.3484 -500.3026 0.0000 0.0000 22072.0582 -27140.4879 311.9114 -49212.5461 -26967.6929 311.1900 -235.0572 -242.0204 311177.2874 10.7901 9.3723 PRESSURE: 45702500 -190.938 -118.185 -625.525 -118.185 255.337 144.858 -625.525 144.858 -20.8447 GPRESSURE: 45702500 -40.045 -11.8646 -693.039 -41.2736 68.0381 211.284 -464.469 11.2136 111.798 PRESSAVG: 45702500 -38.0176 -51.2215 13.4521 -51.2215 25.4788 21.2305 13.4521 21.2305 12.2877 GPRESSAVG: 45702500 -39.6847 -49.8728 15.1004 -51.3142 26.1527 21.073 13.7414 21.913 13.9933 TIMING: 45702500 CPU: 40666.7, 0.00885086/step Wall: 40666.7, 0.00885086/step, 10.5657 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45702500 1831.0622 10412.5445 6857.8851 92.3457 -67832.9358 -419.0633 0.0000 0.0000 21992.3325 -27065.8289 310.7848 -49058.1615 -26893.9391 310.7888 14.5180 46.5969 311837.3206 -0.0837 0.1538 LDB: ============= START OF LOAD BALANCING ============== 40672.2 LDB: ============== END OF LOAD BALANCING =============== 40672.2 LDB: =============== DONE WITH MIGRATION ================ 40672.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40672.6 LDB: Largest compute 280 load 0.041019 is 13.6% of average load 0.301098 LDB: Average compute 0.011390 is 3.8% of average load 0.301098 LDB: TIME 40672.6 LOAD: AVG 0.301098 MAX 0.327153 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40672.6 LOAD: AVG 0.301098 MAX 0.327153 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40672.6 LOAD: AVG 0.301098 MAX 0.319088 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40672.6 LDB: =============== DONE WITH MIGRATION ================ 40672.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45703000 -290.937 -108.276 221.434 -108.276 -317.563 83.5569 221.434 83.5569 484.009 GPRESSURE: 45703000 -238.122 16.9324 332.997 -240.786 -270.953 -6.81457 283.627 238.145 406.027 PRESSAVG: 45703000 21.0368 8.44524 -34.1675 8.44524 -51.6488 -22.6358 -34.1675 -22.6358 17.4193 GPRESSAVG: 45703000 22.1065 8.30788 -36.0309 7.33182 -50.2174 -24.7631 -33.0046 -21.639 17.3139 TIMING: 45703000 CPU: 40671.2, 0.00890149/step Wall: 40671.2, 0.00890149/step, 10.6249 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45703000 1818.9223 10362.9969 6943.0975 85.6111 -67516.7189 -742.5367 0.0000 0.0000 22020.7084 -27027.9195 311.1857 -49048.6279 -26842.2984 310.8379 -41.4969 -34.3497 311442.1113 -4.3976 -3.5990 PRESSURE: 45703500 507.584 178.032 -142.231 178.032 292.765 96.7035 -142.231 96.7035 170.179 GPRESSURE: 45703500 492.497 -165.108 -163.385 159.993 304.04 155.71 -60.1393 63.4182 190.513 PRESSAVG: 45703500 1.96825 35.1503 -40.4625 35.1503 47.7936 -9.722 -40.4625 -9.722 -9.73034 GPRESSAVG: 45703500 2.86058 36.8525 -38.0568 35.2911 47.7815 -9.42177 -40.3767 -11.1389 -9.4442 TIMING: 45703500 CPU: 40675.7, 0.0089273/step Wall: 40675.7, 0.0089273/step, 10.6545 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45703500 1875.7419 10347.8405 6875.1789 99.0673 -67703.7845 -536.8617 0.0000 0.0000 21731.3747 -27311.4429 307.0970 -49042.8176 -27142.5906 310.7714 323.5091 329.0167 311720.9419 13.3439 13.7326 PRESSURE: 45704000 629.808 271.421 154.535 271.421 -99.2648 -263.845 154.535 -263.845 -334.94 GPRESSURE: 45704000 483.512 -3.78619 -79.2785 247.589 60.9308 -371.64 131.711 -365.757 -282.788 PRESSAVG: 45704000 4.26282 -15.2141 -12.3809 -15.2141 -3.0181 -18.9725 -12.3809 -18.9725 22.5894 GPRESSAVG: 45704000 5.16968 -14.3753 -12.0616 -14.8784 -3.56988 -21.348 -12.0649 -19.0334 23.6375 TIMING: 45704000 CPU: 40680.1, 0.00887838/step Wall: 40680.1, 0.00887838/step, 10.5949 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45704000 1915.5034 10367.0105 6934.5671 97.2565 -67660.1069 -692.0561 0.0000 0.0000 21928.2953 -27109.5302 309.8798 -49037.8255 -26942.0491 310.1732 65.2010 87.2180 309734.2702 7.9447 8.4124 PRESSURE: 45704500 -311.943 272.681 -22.7864 272.681 -110.017 25.5358 -22.7864 25.5358 201.148 GPRESSURE: 45704500 -332.148 3.36044 -18.105 240.42 21.3829 -70.3997 -130.791 56.3252 132.549 PRESSAVG: 45704500 20.9769 27.7983 -61.592 27.7983 -13.8927 -50.2219 -61.592 -50.2219 11.2267 GPRESSAVG: 45704500 21.9503 26.1988 -62.3407 28.7476 -13.5466 -47.9876 -62.4572 -51.1359 11.3294 TIMING: 45704500 CPU: 40684.6, 0.00897982/step Wall: 40684.6, 0.00897982/step, 10.7147 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45704500 1861.7034 10395.5306 6849.8825 84.0582 -67658.0120 -738.0785 0.0000 0.0000 21827.4767 -27377.4391 308.4551 -49204.9158 -27201.7819 310.6686 -73.6039 -59.4051 310732.6334 6.1036 6.5777 LDB: ============= START OF LOAD BALANCING ============== 40686.5 LDB: ============== END OF LOAD BALANCING =============== 40686.5 LDB: =============== DONE WITH MIGRATION ================ 40686.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40686.9 LDB: Largest compute 2511 load 0.038416 is 12.7% of average load 0.302678 LDB: Average compute 0.011411 is 3.8% of average load 0.302678 LDB: TIME 40686.9 LOAD: AVG 0.302678 MAX 0.323825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40686.9 LOAD: AVG 0.302678 MAX 0.323825 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40686.9 LOAD: AVG 0.302678 MAX 0.320623 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40686.9 LDB: =============== DONE WITH MIGRATION ================ 40686.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45705000 WRITING COORDINATES TO RESTART FILE AT STEP 45705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45705000 392.119 -32.8261 45.7006 -32.8261 -262.253 -66.3241 45.7006 -66.3241 -196.265 GPRESSURE: 45705000 379.958 -90.9849 -28.5518 -117.216 -377.628 62.8904 115.656 -126.41 -101.564 PRESSAVG: 45705000 7.4689 -29.8164 -15.827 -29.8164 -23.1749 23.0249 -15.827 23.0249 -16.3086 GPRESSAVG: 45705000 7.74216 -28.3994 -16.9589 -27.8971 -22.5515 23.2021 -16.6505 23.0426 -14.9927 TIMING: 45705000 CPU: 40689.1, 0.00898487/step Wall: 40689.1, 0.00898487/step, 10.7194 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45705000 1849.5759 10393.8591 6875.2695 84.5335 -67582.4473 -729.7584 0.0000 0.0000 21969.4351 -27139.5326 310.4612 -49108.9677 -26958.9438 309.7355 -22.1328 -33.0780 311995.1076 -10.6715 -9.9340 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45705000 PRESSURE: 45705500 -620.863 -317.897 35.5402 -317.897 167.656 156.744 35.5402 156.744 234.916 GPRESSURE: 45705500 -484.323 -181.199 116.158 -241.507 187.936 132.237 -199.318 148.011 147.849 PRESSAVG: 45705500 -18.8489 -41.0656 -56.0916 -41.0656 -13.4207 -8.27136 -56.0916 -8.27135 -9.26132 GPRESSAVG: 45705500 -17.6635 -40.8136 -54.9797 -41.7552 -9.99845 -9.45455 -57.4041 -8.03901 -8.92292 TIMING: 45705500 CPU: 40693.5, 0.00892163/step Wall: 40693.5, 0.00892163/step, 10.6428 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45705500 1912.8013 10395.8428 6872.6074 80.8940 -67644.0694 -564.5811 0.0000 0.0000 22178.3051 -26768.1998 313.4128 -48946.5050 -26590.2021 310.2850 -72.7636 -49.5125 313809.5705 -13.8436 -12.1950 PRESSURE: 45706000 -111.036 -404.942 -106.314 -404.942 -332.326 197.475 -106.314 197.475 -578.862 GPRESSURE: 45706000 -66.4582 -351.34 62.4826 -107.001 -337.329 102.081 -48.0641 97.2401 -573.877 PRESSAVG: 45706000 11.9401 -27.0275 -3.2734 -27.0275 -56.0036 -51.3354 -3.2734 -51.3354 13.6752 GPRESSAVG: 45706000 13.4347 -24.9763 -4.36696 -26.0883 -56.4799 -50.5824 -2.95625 -50.9585 14.0553 TIMING: 45706000 CPU: 40698, 0.00899337/step Wall: 40698, 0.00899337/step, 10.7271 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45706000 1844.0053 10415.6820 6916.3848 95.0922 -67431.1075 -666.5723 0.0000 0.0000 22043.6621 -26782.8534 311.5101 -48826.5155 -26619.7225 311.9397 -340.7412 -325.8881 313836.3068 -10.1294 -9.6633 LDB: ============= START OF LOAD BALANCING ============== 40700.9 LDB: ============== END OF LOAD BALANCING =============== 40700.9 LDB: =============== DONE WITH MIGRATION ================ 40700.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40701.2 LDB: Largest compute 2598 load 0.039385 is 13.1% of average load 0.301561 LDB: Average compute 0.011341 is 3.8% of average load 0.301561 LDB: TIME 40701.2 LOAD: AVG 0.301561 MAX 0.328969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40701.2 LOAD: AVG 0.301561 MAX 0.328969 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40701.2 LOAD: AVG 0.301561 MAX 0.31917 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40701.2 LDB: =============== DONE WITH MIGRATION ================ 40701.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45706500 -62.1431 -263.824 -266.002 -263.824 323.292 -386.83 -266.002 -386.83 103.377 GPRESSURE: 45706500 -38.4682 -54.311 -322.253 -554.262 260.354 -416.633 -81.1625 -289.628 252.02 PRESSAVG: 45706500 -67.835 -29.0713 -10.4111 -29.0713 -20.4026 -25.8078 -10.4111 -25.8078 17.6781 GPRESSAVG: 45706500 -66.5832 -28.6725 -10.8033 -31.587 -21.2299 -23.3277 -9.47943 -27.2023 16.6705 TIMING: 45706500 CPU: 40702.5, 0.00892567/step Wall: 40702.5, 0.00892567/step, 10.6451 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45706500 1888.4343 10263.0130 6862.2212 84.8854 -67516.3937 -703.8216 0.0000 0.0000 22134.6799 -26986.9813 312.7963 -49121.6612 -26809.5890 312.0081 121.5088 157.9688 313156.8226 -23.5199 -23.7142 PRESSURE: 45707000 175.814 -315.506 139.242 -315.506 180.268 -158.571 139.242 -158.571 -235.312 GPRESSURE: 45707000 211.143 -317.713 -0.525362 -350.084 226.033 -103.435 250.008 -315.936 -263.169 PRESSAVG: 45707000 74.8962 -31.1783 -29.9612 -31.1783 -47.7035 -15.6235 -29.9612 -15.6235 -12.0987 GPRESSAVG: 45707000 73.9175 -31.7158 -29.7678 -29.7309 -44.9203 -16.913 -28.2477 -13.8068 -13.0908 TIMING: 45707000 CPU: 40706.9, 0.00885625/step Wall: 40706.9, 0.00885625/step, 10.5611 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45707000 1846.3494 10327.3336 6925.4019 87.5343 -67698.3378 -493.3723 0.0000 0.0000 22028.4355 -26976.6553 311.2949 -49005.0908 -26809.8529 311.8596 40.2566 58.0025 312401.4174 5.0313 5.3021 PRESSURE: 45707500 -30.8233 -78.3856 -23.2694 -78.3856 863.926 101.2 -23.2694 101.2 274.66 GPRESSURE: 45707500 -12.3205 105.972 148.488 -123.602 889.63 -121.589 28.7408 97.8915 348.205 PRESSAVG: 45707500 58.2478 -10.8739 9.84073 -10.8739 -30.0258 -40.3332 9.84073 -40.3332 8.95253 GPRESSAVG: 45707500 58.7643 -10.0417 9.96156 -9.41004 -26.3503 -39.1447 9.68566 -39.9599 7.49298 TIMING: 45707500 CPU: 40711.4, 0.00892846/step Wall: 40711.4, 0.00892846/step, 10.646 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45707500 1837.1293 10367.3886 6902.1728 72.8246 -67678.4727 -528.4634 0.0000 0.0000 21938.6739 -27088.7468 310.0265 -49027.4207 -26923.4078 310.7249 369.2545 408.5051 311358.6228 12.3915 13.3023 LDB: ============= START OF LOAD BALANCING ============== 40715.1 LDB: ============== END OF LOAD BALANCING =============== 40715.1 LDB: =============== DONE WITH MIGRATION ================ 40715.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40715.5 LDB: Largest compute 2598 load 0.039071 is 13.0% of average load 0.301498 LDB: Average compute 0.011356 is 3.8% of average load 0.301498 LDB: TIME 40715.5 LOAD: AVG 0.301498 MAX 0.326818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40715.5 LOAD: AVG 0.301498 MAX 0.326818 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40715.5 LOAD: AVG 0.301498 MAX 0.319225 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40715.5 LDB: =============== DONE WITH MIGRATION ================ 40715.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45708000 -394.209 -107.466 -477.608 -107.466 -548.641 -145.473 -477.608 -145.473 -56.1638 GPRESSURE: 45708000 -469.053 -148.216 -472.829 -125.075 -339.747 -154.698 -619.65 -108.091 -113.221 PRESSAVG: 45708000 38.2292 -2.24969 -5.61166 -2.24969 5.43923 15.4049 -5.61166 15.4049 20.5067 GPRESSAVG: 45708000 37.1015 -1.83204 -6.40205 -5.88838 5.26022 17.0769 -5.73299 15.8788 19.8597 TIMING: 45708000 CPU: 40715.9, 0.00896121/step Wall: 40715.9, 0.00896122/step, 10.6838 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45708000 1946.8776 10322.6948 6888.0047 75.1963 -67672.4539 -572.8780 0.0000 0.0000 21810.3893 -27202.1692 308.2136 -49012.5585 -27033.3149 310.8817 -333.0046 -307.3404 310976.3439 21.3917 20.7405 PRESSURE: 45708500 212.512 181.052 138.901 181.052 268.053 210.094 138.901 210.094 -20.2653 GPRESSURE: 45708500 372.652 161.573 107.73 103.667 248.702 127.263 80.4792 248.036 -163.933 PRESSAVG: 45708500 -12.4721 42.9173 -39.7086 42.9173 -67.6162 -8.79282 -39.7086 -8.79282 -8.58016 GPRESSAVG: 45708500 -10.3908 40.6988 -41.3804 45.5063 -69.4409 -8.11462 -37.2671 -8.30648 -7.80018 TIMING: 45708500 CPU: 40720.3, 0.00892423/step Wall: 40720.3, 0.00892423/step, 10.6384 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45708500 1887.5769 10358.7583 6863.4779 85.1175 -67723.1323 -576.8199 0.0000 0.0000 21964.6257 -27140.3960 310.3932 -49105.0217 -26973.4242 309.7839 153.4332 152.4738 311968.3973 -29.5561 -29.2106 PRESSURE: 45709000 -394.672 369.238 -491.656 369.238 273.4 417.292 -491.656 417.292 -224.22 GPRESSURE: 45709000 -306.84 327.383 -490.902 -3.77515 386.887 310.598 -328.829 263.305 -330.474 PRESSAVG: 45709000 -7.37431 46.2852 -11.423 46.2852 -10.9196 14.6863 -11.423 14.6863 17.6718 GPRESSAVG: 45709000 -8.65917 45.7667 -9.97278 46.2465 -8.463 13.577 -11.9075 14.2689 17.2171 TIMING: 45709000 CPU: 40724.8, 0.00891026/step Wall: 40724.8, 0.00891026/step, 10.6205 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45709000 1863.5081 10248.7913 6847.7719 89.3151 -67408.1125 -534.8687 0.0000 0.0000 21976.9815 -26916.6133 310.5678 -48893.5949 -26744.8625 311.2607 -115.1639 -83.4759 312919.8149 -0.2074 0.0316 LDB: ============= START OF LOAD BALANCING ============== 40729.4 LDB: ============== END OF LOAD BALANCING =============== 40729.4 LDB: =============== DONE WITH MIGRATION ================ 40729.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40729.7 LDB: Largest compute 110 load 0.038366 is 12.8% of average load 0.300355 LDB: Average compute 0.011305 is 3.8% of average load 0.300355 LDB: TIME 40729.7 LOAD: AVG 0.300355 MAX 0.323901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40729.7 LOAD: AVG 0.300355 MAX 0.323901 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40729.7 LOAD: AVG 0.300355 MAX 0.317744 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40729.7 LDB: =============== DONE WITH MIGRATION ================ 40729.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45709500 -376.172 11.5254 108.337 11.5254 -283.879 -36.5697 108.337 -36.5697 686.208 GPRESSURE: 45709500 -326.756 -41.7709 49.5954 26.6411 -285.199 -18.5707 88.452 74.8675 619.829 PRESSAVG: 45709500 -20.8399 -24.7609 -50.3665 -24.7609 31.8084 76.4594 -50.3665 76.4594 -8.10873 GPRESSAVG: 45709500 -20.8901 -23.6626 -52.5231 -23.8988 31.4814 76.4005 -48.6369 75.9671 -8.89849 TIMING: 45709500 CPU: 40729.2, 0.00888002/step Wall: 40729.2, 0.00888002/step, 10.5833 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45709500 1800.3704 10335.2705 6883.1968 85.4104 -67283.2392 -779.1990 0.0000 0.0000 22108.3116 -26849.8784 312.4237 -48958.1900 -26675.6036 312.7989 8.7185 2.6248 311799.9662 0.9533 0.5643 PRESSURE: 45710000 528.427 237.583 383.673 237.583 -261.684 -61.9006 383.673 -61.9006 678.345 GPRESSURE: 45710000 381.765 112.519 380.122 289.126 27.3809 17.4462 285.98 168.381 654.256 PRESSAVG: 45710000 16.9429 23.4019 -6.24934 23.4019 -18.6425 37.304 -6.24934 37.304 -9.96144 GPRESSAVG: 45710000 15.9031 22.1972 -5.98979 24.5977 -18.5823 35.6229 -6.99996 37.0139 -10.6457 TIMING: 45710000 CPU: 40733.7, 0.00887307/step Wall: 40733.7, 0.00887307/step, 10.5737 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45710000 1918.1340 10165.9404 6839.4629 80.7262 -67345.9858 -780.2620 0.0000 0.0000 22225.2893 -26896.6950 314.0768 -49121.9843 -26723.0334 311.1531 315.0295 354.4674 311663.5818 -3.8870 -4.4416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45710000 WRITING COORDINATES TO DCD FILE AT STEP 45710000 WRITING COORDINATES TO RESTART FILE AT STEP 45710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45710500 455.516 59.8837 44.2431 59.8837 82.2215 217.005 44.2431 217.005 457.807 GPRESSURE: 45710500 417.934 150.424 -87.9198 -54.0789 217.57 175.047 -208.918 64.7619 479.559 PRESSAVG: 45710500 -30.8762 -33.1231 -30.2495 -33.1231 -14.4203 0.62688 -30.2495 0.62688 18.7091 GPRESSAVG: 45710500 -31.3794 -33.8365 -32.9062 -32.0861 -14.1491 -0.512673 -30.1877 1.63553 17.89 TIMING: 45710500 CPU: 40738.1, 0.0088998/step Wall: 40738.1, 0.0088998/step, 10.6044 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45710500 1828.4586 10359.1018 6850.4686 83.6253 -67906.7052 -295.9478 0.0000 0.0000 21943.2452 -27137.7535 310.0911 -49080.9987 -26971.8973 311.6867 331.8483 371.6877 311743.5648 -8.8625 -9.2128 LDB: ============= START OF LOAD BALANCING ============== 40743.6 LDB: ============== END OF LOAD BALANCING =============== 40743.6 LDB: =============== DONE WITH MIGRATION ================ 40743.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40744 LDB: Largest compute 280 load 0.038709 is 12.9% of average load 0.300696 LDB: Average compute 0.011348 is 3.8% of average load 0.300696 LDB: TIME 40744 LOAD: AVG 0.300696 MAX 0.332181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40744 LOAD: AVG 0.300696 MAX 0.332181 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40744 LOAD: AVG 0.300696 MAX 0.317538 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40744 LDB: =============== DONE WITH MIGRATION ================ 40744 Info: useSync: 1 useProxySync: 0 PRESSURE: 45711000 -23.3728 16.1815 0.485371 16.1815 -192.092 279.441 0.485371 279.441 110.273 GPRESSURE: 45711000 109.855 -69.9771 -6.42596 167.458 -295.068 233.993 68.1746 145.205 190.605 PRESSAVG: 45711000 -75.1364 70.2847 -32.4496 70.2847 -32.7326 -40.6513 -32.4496 -40.6513 0.448918 GPRESSAVG: 45711000 -73.9007 70.2738 -32.6849 71.1517 -31.9463 -38.1545 -31.2048 -44.7662 1.12063 TIMING: 45711000 CPU: 40742.6, 0.00891529/step Wall: 40742.6, 0.00891529/step, 10.6216 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45711000 1889.4254 10394.9697 6846.4947 81.7179 -67814.6323 -574.5316 0.0000 0.0000 22135.5995 -27040.9566 312.8093 -49176.5561 -26881.7122 310.6933 -35.0639 1.7971 311615.0770 -35.8067 -34.9088 PRESSURE: 45711500 148.948 -297.938 -118.503 -297.938 443.958 -121.314 -118.503 -121.314 -190.627 GPRESSURE: 45711500 203.488 -363.039 -190.981 -323.041 386.856 -89.6049 89.8037 -213.615 -173.202 PRESSAVG: 45711500 -10.5676 36.1198 -58.3801 36.1198 12.3331 -6.59966 -58.3801 -6.59966 -12.3766 GPRESSAVG: 45711500 -11.1439 36.8727 -58.5143 34.6145 11.2364 -6.7634 -57.9807 -5.49084 -13.7705 TIMING: 45711500 CPU: 40747, 0.00893542/step Wall: 40747, 0.00893542/step, 10.6443 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45711500 1901.0097 10399.0260 6847.4162 92.4572 -67761.1738 -681.7768 0.0000 0.0000 21871.9722 -27331.0692 309.0839 -49203.0414 -27167.2299 310.1623 134.0932 139.0471 309543.0115 -3.5370 -4.5593 PRESSURE: 45712000 -355.918 -117.318 -97.8367 -117.318 -565.611 153.702 -97.8367 153.702 -278.517 GPRESSURE: 45712000 -402.688 -34.4231 -149.789 19.1888 -579.902 69.0165 -189.097 14.2933 -177.45 PRESSAVG: 45712000 -22.5956 26.052 -40.0858 26.052 -36.4112 -41.3336 -40.0858 -41.3336 -0.565995 GPRESSAVG: 45712000 -23.3001 26.3412 -41.9108 28.3493 -33.6462 -41.8993 -39.0128 -40.6687 -0.197983 TIMING: 45712000 CPU: 40751.5, 0.00892249/step Wall: 40751.5, 0.00892249/step, 10.6277 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45712000 1874.5878 10330.8184 6856.3520 74.6898 -67806.5687 -724.4935 0.0000 0.0000 22058.7679 -27335.8464 311.7236 -49394.6143 -27165.2893 308.9507 -400.0152 -386.6800 311435.7025 -19.8576 -19.0481 PRESSURE: 45712500 -213.389 273.583 118.322 273.583 86.7707 -110.229 118.322 -110.229 333.916 GPRESSURE: 45712500 -127.58 126.6 210.109 420.922 118.52 -123.856 262.086 -65.2921 243.977 PRESSAVG: 45712500 16.7355 22.5451 38.3202 22.5451 -60.9971 37.0234 38.3202 37.0234 10.5137 GPRESSAVG: 45712500 18.8482 22.1378 39.1881 22.8179 -59.8039 37.2631 36.9668 36.8559 9.98739 TIMING: 45712500 CPU: 40756, 0.0089189/step Wall: 40756, 0.0089189/step, 10.6222 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45712500 1848.5137 10389.7007 6853.0917 87.2333 -67916.9986 -662.9154 0.0000 0.0000 21838.7060 -27562.6687 308.6138 -49401.3747 -27386.9844 309.1657 69.0990 78.3057 311279.9175 -11.2493 -10.3228 LDB: ============= START OF LOAD BALANCING ============== 40757.9 LDB: ============== END OF LOAD BALANCING =============== 40757.9 LDB: =============== DONE WITH MIGRATION ================ 40757.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40758.3 LDB: Largest compute 2598 load 0.037094 is 12.3% of average load 0.301739 LDB: Average compute 0.011350 is 3.8% of average load 0.301739 LDB: TIME 40758.3 LOAD: AVG 0.301739 MAX 0.331996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40758.3 LOAD: AVG 0.301739 MAX 0.331996 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40758.3 LOAD: AVG 0.301739 MAX 0.319547 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40758.3 LDB: =============== DONE WITH MIGRATION ================ 40758.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45713000 94.3599 129.255 -125.078 129.255 711.127 -412.088 -125.078 -412.088 -30.1027 GPRESSURE: 45713000 75.241 146.634 -195.911 -69.355 627.022 -356.867 -54.8466 -272.78 85.3455 PRESSAVG: 45713000 -98.6638 55.4432 21.366 55.4432 51.1779 31.5111 21.366 31.5111 -12.5154 GPRESSAVG: 45713000 -100.802 57.5103 21.1733 53.9348 53.1145 32.2476 20.1618 34.4524 -12.8017 TIMING: 45713000 CPU: 40760.4, 0.00886838/step Wall: 40760.4, 0.00886837/step, 10.5608 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45713000 1817.7043 10290.2577 6851.4468 82.4724 -67706.7209 -711.6947 0.0000 0.0000 21974.7299 -27401.8046 310.5360 -49376.5345 -27228.8963 308.4095 258.4614 262.5363 310939.8711 -20.0005 -20.1631 PRESSURE: 45713500 -90.9612 -181.071 -127.241 -181.071 269.034 -102.395 -127.241 -102.395 9.93443 GPRESSURE: 45713500 -10.1335 -174.446 -18.1823 -3.60783 355.878 -163.677 -87.092 -152.865 -56.8965 PRESSAVG: 45713500 -73.7512 49.7025 102.585 49.7025 59.7657 -11.3062 102.585 -11.3062 3.61536 GPRESSAVG: 45713500 -71.6162 49.6094 103.601 54.0173 58.6907 -10.2393 104.867 -14.3128 3.85875 TIMING: 45713500 CPU: 40764.8, 0.00884721/step Wall: 40764.8, 0.00884721/step, 10.5343 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45713500 1876.4654 10347.8506 6897.7783 91.2503 -67791.7758 -602.6933 0.0000 0.0000 21868.7176 -27312.4069 309.0379 -49181.1245 -27137.0217 310.1482 62.6692 96.2826 310670.6393 -3.4567 -3.0223 PRESSURE: 45714000 283.441 -53.5395 11.563 -53.5395 -326.412 86.8979 11.563 86.8979 -35.532 GPRESSURE: 45714000 294.574 32.7819 -161.653 -37.4919 -251.773 142.14 40.9664 76.3154 -86.9746 PRESSAVG: 45714000 -22.6254 5.8493 43.3277 5.8493 6.47263 -2.94571 43.3277 -2.94571 13.3098 GPRESSAVG: 45714000 -19.8858 6.6123 41.1571 4.05529 9.19893 -3.86999 42.5918 -4.62505 12.3672 TIMING: 45714000 CPU: 40769.3, 0.00889226/step Wall: 40769.3, 0.00889225/step, 10.5867 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45714000 1861.8492 10495.7066 6814.0753 88.9183 -67943.7633 -563.0276 0.0000 0.0000 22081.8635 -27164.3780 312.0500 -49246.2415 -26991.3725 311.2577 -26.1677 -14.7246 311326.1223 -0.9477 0.5601 LDB: ============= START OF LOAD BALANCING ============== 40772.1 LDB: ============== END OF LOAD BALANCING =============== 40772.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 40772.1 LDB: ============= START OF LOAD BALANCING ============== 40772.5 LDB: Largest compute 280 load 0.040571 is 13.4% of average load 0.302241 LDB: Average compute 0.011362 is 3.8% of average load 0.302241 LDB: TIME 40772.5 LOAD: AVG 0.302241 MAX 0.327718 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40772.5 LOAD: AVG 0.302241 MAX 0.327718 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40772.5 LOAD: AVG 0.302241 MAX 0.319105 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40772.5 LDB: =============== DONE WITH MIGRATION ================ 40772.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45714500 199.916 264.282 14.2542 264.282 576.384 146.433 14.2542 146.433 -936.292 GPRESSURE: 45714500 95.1716 267.591 -37.3789 165.949 531.312 302.972 159.011 85.8678 -707.892 PRESSAVG: 45714500 -33.3406 14.3751 44.3574 14.3751 36.2392 -17.1399 44.3574 -17.1399 -1.49021 GPRESSAVG: 45714500 -34.271 14.7848 44.0331 13.1579 35.8595 -19.1447 45.4288 -17.4619 -1.17781 TIMING: 45714500 CPU: 40773.8, 0.00901895/step Wall: 40773.8, 0.00901895/step, 10.7363 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45714500 1876.3792 10379.4807 6871.1680 83.2858 -67477.1128 -645.6697 0.0000 0.0000 21770.0096 -27142.4593 307.6430 -48912.4688 -26972.8967 309.8358 -53.3304 -27.1359 311749.9042 0.4695 0.1369 WRITING COORDINATES TO DCD FILE AT STEP 45715000 WRITING COORDINATES TO RESTART FILE AT STEP 45715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45715000 -431.524 -178.298 284.838 -178.298 -493.558 -81.497 284.838 -81.497 -180.177 GPRESSURE: 45715000 -519.677 -267.803 245.285 -187.036 -420.222 -63.546 174.71 162.761 -117.872 PRESSAVG: 45715000 -60.8427 31.1518 29.0092 31.1518 28.8854 -69.7518 29.0092 -69.7518 -5.31748 GPRESSAVG: 45715000 -61.637 31.5619 31.1556 31.5737 29.8331 -69.27 25.3469 -68.6922 -5.63903 TIMING: 45715000 CPU: 40778.3, 0.00898086/step Wall: 40778.3, 0.00898086/step, 10.6897 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45715000 1883.7756 10198.8939 6833.2087 93.1916 -67581.2221 -667.5560 0.0000 0.0000 21806.7074 -27433.0008 308.1616 -49239.7082 -27261.9513 309.6568 -368.4199 -352.5906 311430.1898 -12.4250 -12.4810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45715000 PRESSURE: 45715500 192.969 -120.258 137.154 -120.258 564.057 -124.944 137.154 -124.944 1055.41 GPRESSURE: 45715500 351.054 -118.162 162.957 -71.8358 463.4 -270.293 32.5337 -27.7987 1041.21 PRESSAVG: 45715500 -11.1568 -16.8157 -40.8995 -16.8157 50.1145 11.9732 -40.8995 11.9732 -2.1118 GPRESSAVG: 45715500 -10.0528 -17.2012 -39.6542 -18.2174 48.6765 11.833 -41.7361 8.81479 -3.55974 TIMING: 45715500 CPU: 40782.8, 0.00901423/step Wall: 40782.8, 0.00901423/step, 10.7282 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45715500 1823.2487 10173.2573 6869.3700 74.0477 -67528.0359 -516.9740 0.0000 0.0000 21782.2391 -27322.8471 307.8158 -49105.0863 -27151.3705 309.4174 604.1464 618.5557 311608.7739 12.2820 11.6880 LDB: ============= START OF LOAD BALANCING ============== 40786.5 LDB: ============== END OF LOAD BALANCING =============== 40786.5 LDB: =============== DONE WITH MIGRATION ================ 40786.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40786.9 LDB: Largest compute 280 load 0.038287 is 12.7% of average load 0.302096 LDB: Average compute 0.011346 is 3.8% of average load 0.302096 LDB: TIME 40786.9 LOAD: AVG 0.302096 MAX 0.327513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40786.9 LOAD: AVG 0.302096 MAX 0.327513 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40786.9 LOAD: AVG 0.302096 MAX 0.319108 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40786.9 LDB: =============== DONE WITH MIGRATION ================ 40786.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45716000 93.2457 53.5956 202.205 53.5956 320.249 -287.168 202.205 -287.168 710.514 GPRESSURE: 45716000 222.383 169.903 187.359 75.891 216.446 -350.398 343.486 -43.5362 658.239 PRESSAVG: 45716000 -70.1767 30.6959 -14.1993 30.6959 48.3016 -28.9864 -14.1993 -28.9864 -5.69551 GPRESSAVG: 45716000 -71.1451 31.1981 -14.9778 30.4664 47.4871 -27.763 -13.0475 -27.2249 -2.98485 TIMING: 45716000 CPU: 40787.3, 0.0089866/step Wall: 40787.3, 0.00898661/step, 10.6941 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45716000 1869.7334 10410.0415 6929.8841 89.0998 -67880.9764 -411.9706 0.0000 0.0000 22171.8819 -26822.3065 313.3221 -48994.1884 -26657.4927 310.4381 374.6697 365.6894 311951.4748 -9.1902 -8.8810 PRESSURE: 45716500 732.431 133.958 -142.782 133.958 196.986 -239.685 -142.782 -239.685 723.553 GPRESSURE: 45716500 814.881 307.441 -191.534 113.719 134.666 -135.572 -175.419 -260.2 737.881 PRESSAVG: 45716500 -18.5637 0.580897 -26.1001 0.580897 9.03261 48.4977 -26.1001 48.4977 19.2359 GPRESSAVG: 45716500 -17.887 0.894073 -27.2709 0.267292 8.71945 49.8986 -26.9007 47.0692 19.1823 TIMING: 45716500 CPU: 40791.7, 0.00892082/step Wall: 40791.7, 0.00892082/step, 10.6145 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45716500 1790.8413 10382.3945 6864.2588 80.1306 -67839.3644 -440.4845 0.0000 0.0000 22132.3478 -27029.8759 312.7634 -49162.2237 -26857.5122 311.5857 550.9898 562.4758 310820.1164 3.2350 3.3382 PRESSURE: 45717000 -335.851 8.7556 -2.37483 8.7556 -547.877 178.622 -2.37483 178.622 149.653 GPRESSURE: 45717000 -436.492 19.7121 -7.72128 67.3386 -409.564 178.226 -114.814 116.937 147.537 PRESSAVG: 45717000 -26.8545 14.684 0.408394 14.684 43.1819 8.57405 0.408394 8.57405 17.233 GPRESSAVG: 45717000 -23.8642 14.882 0.46621 15.7046 43.8251 6.22326 1.56768 10.054 17.5715 TIMING: 45717000 CPU: 40796.2, 0.00902368/step Wall: 40796.2, 0.00902368/step, 10.7357 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45717000 1888.4699 10450.6355 6920.3985 104.8134 -67758.6472 -471.0535 0.0000 0.0000 21765.6980 -27099.6854 307.5821 -48865.3834 -26923.5209 311.0286 -244.6918 -232.8399 312132.9179 11.1868 12.5108 LDB: ============= START OF LOAD BALANCING ============== 40800.9 LDB: ============== END OF LOAD BALANCING =============== 40800.9 LDB: =============== DONE WITH MIGRATION ================ 40800.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40801.2 LDB: Largest compute 280 load 0.038722 is 12.9% of average load 0.301207 LDB: Average compute 0.011368 is 3.8% of average load 0.301207 LDB: TIME 40801.2 LOAD: AVG 0.301207 MAX 0.323826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40801.2 LOAD: AVG 0.301207 MAX 0.323826 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40801.2 LOAD: AVG 0.301207 MAX 0.319029 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40801.2 LDB: =============== DONE WITH MIGRATION ================ 40801.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45717500 314.366 -146.642 322.112 -146.642 -48.9429 -246.243 322.112 -246.243 99.9985 GPRESSURE: 45717500 209.209 -345.941 483.889 -199.508 50.8822 -159.065 397.716 -234.106 192.258 PRESSAVG: 45717500 17.3189 15.5202 30.6364 15.5202 -10.3392 -15.5518 30.6364 -15.5518 -26.9526 GPRESSAVG: 45717500 15.4204 15.932 30.4711 13.4707 -11.4184 -15.477 32.5294 -15.269 -27.5828 TIMING: 45717500 CPU: 40800.7, 0.00895215/step Wall: 40800.7, 0.00895215/step, 10.6493 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45717500 1852.4650 10354.8453 6849.9996 95.1580 -67759.7354 -799.2612 0.0000 0.0000 22117.1789 -27289.3499 312.5490 -49406.5287 -27101.5428 309.7152 121.8073 150.7831 310404.4959 -6.6576 -7.8603 PRESSURE: 45718000 -79.5218 -107.412 5.45752 -107.412 -53.623 291.07 5.45752 291.07 284.201 GPRESSURE: 45718000 -67.5804 -72.9784 96.4135 -254.376 -61.6426 261.25 -12.731 302.101 294.758 PRESSAVG: 45718000 -47.1172 -26.5821 -28.7465 -26.5821 86.0642 -4.61619 -28.7465 -4.61619 3.53227 GPRESSAVG: 45718000 -47.9946 -26.7794 -28.648 -26.3574 86.0414 -4.72049 -30.3701 -6.65703 4.39731 TIMING: 45718000 CPU: 40805.2, 0.00899994/step Wall: 40805.2, 0.00899994/step, 10.7049 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45718000 1876.1431 10368.3377 6826.2856 91.6000 -67835.1447 -455.2937 0.0000 0.0000 22141.4943 -26986.5778 312.8926 -49128.0721 -26811.0655 310.2982 50.3521 55.1783 310301.7566 14.1598 14.1480 PRESSURE: 45718500 187.69 -36.9956 217.042 -36.9956 -0.878468 12.7355 217.042 12.7355 87.1092 GPRESSURE: 45718500 183.387 -13.0418 243.905 15.3011 74.0166 90.3546 317.975 214.235 134.816 PRESSAVG: 45718500 -16.566 -45.485 -8.59993 -45.485 39.6467 20.581 -8.59993 20.581 -1.25006 GPRESSAVG: 45718500 -16.3397 -46.5027 -10.7028 -45.6657 40.6037 22.473 -10.8984 20.8145 -0.295031 TIMING: 45718500 CPU: 40809.7, 0.00892097/step Wall: 40809.7, 0.00892098/step, 10.6098 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45718500 1867.2626 10481.1832 6880.9682 80.9392 -67720.5468 -522.8535 0.0000 0.0000 21928.3697 -27004.6774 309.8809 -48933.0472 -26835.4792 311.5632 91.3069 130.7400 310868.8038 7.2769 7.9896 LDB: ============= START OF LOAD BALANCING ============== 40815.2 LDB: ============== END OF LOAD BALANCING =============== 40815.2 LDB: =============== DONE WITH MIGRATION ================ 40815.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40815.6 LDB: Largest compute 280 load 0.040862 is 13.6% of average load 0.301388 LDB: Average compute 0.011373 is 3.8% of average load 0.301388 LDB: TIME 40815.6 LOAD: AVG 0.301388 MAX 0.324062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40815.6 LOAD: AVG 0.301388 MAX 0.324062 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40815.6 LOAD: AVG 0.301388 MAX 0.318933 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40815.6 LDB: =============== DONE WITH MIGRATION ================ 40815.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45719000 -589.789 223.901 291.74 223.901 -96.2939 47.8692 291.74 47.8692 -464.58 GPRESSURE: 45719000 -460.463 210.848 49.1785 201 -187.767 120.807 416.101 108.795 -517.019 PRESSAVG: 45719000 -2.36551 -20.9463 34.0561 -20.9463 -14.6998 43.5898 34.0561 43.5898 -28.102 GPRESSAVG: 45719000 -3.02264 -20.7938 33.4926 -21.23 -13.8477 42.0875 33.7796 41.6406 -28.6787 TIMING: 45719000 CPU: 40814.2, 0.00896975/step Wall: 40814.2, 0.00896975/step, 10.6665 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45719000 1856.8495 10375.1162 6868.7230 84.7044 -67643.4774 -757.4620 0.0000 0.0000 21949.3930 -27266.1533 310.1780 -49215.5463 -27090.3771 311.6844 -383.5545 -388.4164 310348.2570 -15.0558 -15.1830 PRESSURE: 45719500 427.447 114.78 -428.311 114.78 -820.081 -191.353 -428.311 -191.353 -681.425 GPRESSURE: 45719500 356.268 263.947 -535.04 165.468 -705.263 -187.212 -353.299 98.9281 -647.093 PRESSAVG: 45719500 23.7456 -90.803 51.8521 -90.803 38.2317 5.04046 51.8521 5.04046 -3.00277 GPRESSAVG: 45719500 23.7274 -90.5468 53.7726 -89.8145 37.4255 5.51252 52.526 6.41952 -3.40885 TIMING: 45719500 CPU: 40818.6, 0.00898095/step Wall: 40818.6, 0.00898095/step, 10.6786 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45719500 1874.8927 10326.6921 6875.5739 86.7727 -67901.2860 -553.1005 0.0000 0.0000 22005.9332 -27284.5219 310.9770 -49290.4551 -27119.0571 310.0550 -358.0199 -332.0293 310211.0193 19.6582 19.2480 WRITING COORDINATES TO DCD FILE AT STEP 45720000 WRITING COORDINATES TO RESTART FILE AT STEP 45720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45720000 -245.99 -74.6387 -138.81 -74.6387 412.851 -213.572 -138.81 -213.572 -93.3183 GPRESSURE: 45720000 -220.249 168.341 21.1532 96.989 378.764 -101.191 -231 9.12149 16.3587 PRESSAVG: 45720000 -36.2345 9.52423 29.1635 9.52423 -0.903177 -18.8776 29.1635 -18.8776 -29.6881 GPRESSAVG: 45720000 -32.9644 7.65332 26.4908 11.561 -0.338635 -17.2388 28.4572 -16.942 -31.0839 TIMING: 45720000 CPU: 40823.2, 0.00909425/step Wall: 40823.2, 0.00909425/step, 10.8121 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45720000 1846.8391 10272.4657 6816.0907 76.2211 -67540.2787 -780.6949 0.0000 0.0000 21990.1923 -27319.1646 310.7545 -49309.3569 -27151.7366 310.6517 24.5142 58.2912 310767.8968 -22.2753 -21.4623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45720000 PRESSURE: 45720500 -448.528 -65.544 236.567 -65.544 -290.681 -196.638 236.567 -196.638 -17.0092 GPRESSURE: 45720500 -342.575 -39.1059 372.299 -193.521 -205.315 -60.5158 183.642 -346.464 -131.101 PRESSAVG: 45720500 -60.1336 46.364 39.286 46.364 66.7804 -82.2828 39.286 -82.2828 -5.27363 GPRESSAVG: 45720500 -60.7199 45.6858 39.2244 45.7582 67.2194 -82.578 37.2457 -82.9266 -4.16386 TIMING: 45720500 CPU: 40827.6, 0.00889734/step Wall: 40827.6, 0.00889734/step, 10.5767 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45720500 1880.1811 10440.5756 6881.1698 92.5499 -67712.1233 -735.9906 0.0000 0.0000 21916.9842 -27236.6533 309.7200 -49153.6375 -27086.0167 310.0486 -252.0726 -226.3304 310177.3428 0.4577 0.7785 LDB: ============= START OF LOAD BALANCING ============== 40829.6 LDB: ============== END OF LOAD BALANCING =============== 40829.6 LDB: =============== DONE WITH MIGRATION ================ 40829.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40829.9 LDB: Largest compute 280 load 0.038135 is 12.6% of average load 0.301902 LDB: Average compute 0.011378 is 3.8% of average load 0.301902 LDB: TIME 40829.9 LOAD: AVG 0.301902 MAX 0.335093 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40829.9 LOAD: AVG 0.301902 MAX 0.335093 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40829.9 LOAD: AVG 0.301902 MAX 0.319385 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40830 LDB: =============== DONE WITH MIGRATION ================ 40830 Info: useSync: 1 useProxySync: 0 PRESSURE: 45721000 495.682 65.0975 -143.96 65.0975 343.395 45.1191 -143.96 45.1191 1122.83 GPRESSURE: 45721000 481.059 52.8694 -48.8203 357.863 516.562 -164.219 -107.102 -219.108 970.496 PRESSAVG: 45721000 -14.1268 6.36152 68.7713 6.36152 -7.11233 31.1203 68.7713 31.1203 -8.33287 GPRESSAVG: 45721000 -14.4052 6.72937 67.5263 6.32 -9.69475 30.5872 68.9309 30.1942 -8.86889 TIMING: 45721000 CPU: 40832.1, 0.00890586/step Wall: 40832.1, 0.00890586/step, 10.5856 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45721000 1850.9689 10264.3778 6911.2827 73.6320 -68268.0847 -236.2093 0.0000 0.0000 21821.5803 -27582.4522 308.3718 -49404.0326 -27405.1333 309.7777 653.9691 656.0387 311185.6474 -9.8573 -10.9896 PRESSURE: 45721500 -100.621 165.298 238.605 165.298 97.2424 -453.865 238.605 -453.865 35.1974 GPRESSURE: 45721500 -104.779 70.328 166.709 173.511 28.9491 -475.526 173.882 -267.331 127.168 PRESSAVG: 45721500 -36.4491 11.2238 0.792494 11.2238 -0.872177 37.5966 0.792494 37.5966 8.28429 GPRESSAVG: 45721500 -36.1011 9.97875 2.27309 11.5834 -0.5734 38.5432 -0.818573 38.2131 8.94094 TIMING: 45721500 CPU: 40836.5, 0.00889596/step Wall: 40836.5, 0.00889596/step, 10.5726 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45721500 1878.3613 10385.1987 6852.9300 77.8062 -67643.9517 -630.8948 0.0000 0.0000 21807.1208 -27273.4296 308.1674 -49080.5504 -27102.3842 309.1606 10.6063 17.1125 311351.2164 -9.6790 -9.2445 PRESSURE: 45722000 -136.198 -179.987 329.144 -179.987 -612.487 270.325 329.144 270.325 406.793 GPRESSURE: 45722000 -52.4588 -64.4918 114.036 5.45443 -518.922 357.37 304.952 149.376 317.631 PRESSAVG: 45722000 -8.14806 15.0707 30.384 15.0707 7.01578 18.6416 30.384 18.6416 4.25311 GPRESSAVG: 45722000 -10.9797 15.6533 29.5504 15.7376 7.72407 16.319 30.099 19.2994 4.70624 TIMING: 45722000 CPU: 40841, 0.00895524/step Wall: 40841, 0.00895524/step, 10.6418 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45722000 1863.0462 10347.0877 6800.8606 65.5240 -67617.5715 -659.3417 0.0000 0.0000 21901.6641 -27298.7307 309.5035 -49200.3948 -27119.3453 310.9432 -113.9641 -84.5834 311665.1801 1.0403 0.4835 LDB: ============= START OF LOAD BALANCING ============== 40843.9 LDB: ============== END OF LOAD BALANCING =============== 40843.9 LDB: =============== DONE WITH MIGRATION ================ 40843.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40844.2 LDB: Largest compute 280 load 0.039572 is 13.2% of average load 0.299542 LDB: Average compute 0.011324 is 3.8% of average load 0.299542 LDB: TIME 40844.2 LOAD: AVG 0.299542 MAX 0.321244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40844.2 LOAD: AVG 0.299542 MAX 0.321244 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40844.2 LOAD: AVG 0.299542 MAX 0.317116 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40844.2 LDB: =============== DONE WITH MIGRATION ================ 40844.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45722500 -755.349 199.161 253.868 199.161 -880.535 -188.022 253.868 -188.022 179.348 GPRESSURE: 45722500 -757.171 238.903 309.426 206.394 -698.376 -197.35 291.109 39.375 36.0496 PRESSAVG: 45722500 -14.1313 -4.17042 -40.4896 -4.17042 -31.2693 47.8321 -40.4896 47.8321 15.8929 GPRESSAVG: 45722500 -12.4826 -4.5 -37.5219 -3.56942 -29.5853 48.5342 -41.4354 47.3459 12.8518 TIMING: 45722500 CPU: 40845.5, 0.00894478/step Wall: 40845.5, 0.00894478/step, 10.6281 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45722500 1904.9833 10445.3917 6807.1561 83.9967 -67735.5859 -720.6737 0.0000 0.0000 21865.7406 -27348.9912 308.9958 -49214.7318 -27177.6345 309.9540 -485.5119 -473.1658 311724.5608 -9.8359 -9.7387 PRESSURE: 45723000 -229.183 -219.231 -237.398 -219.231 -503.351 28.9536 -237.398 28.9536 180.442 GPRESSURE: 45723000 -199.646 -98.2071 -191.521 -60.8121 -484.986 168.714 -207.975 35.8196 195.49 PRESSAVG: 45723000 35.4957 -8.14308 17.1107 -8.14308 -50.8917 56.4521 17.1107 56.4521 -10.1952 GPRESSAVG: 45723000 35.9754 -11.3508 17.884 -7.7018 -50.9075 57.9778 19.2802 54.5885 -8.50788 TIMING: 45723000 CPU: 40850, 0.00894187/step Wall: 40850, 0.00894187/step, 10.6234 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45723000 1873.1128 10477.4847 6850.6340 83.6616 -67780.6065 -678.6644 0.0000 0.0000 21982.8354 -27191.5425 310.6505 -49174.3779 -27020.3363 310.2415 -184.0307 -163.0475 311234.1299 -8.5304 -7.8133 PRESSURE: 45723500 71.9627 -77.4594 -725.993 -77.4594 293.617 310.927 -725.993 310.927 290.833 GPRESSURE: 45723500 105.051 -117.252 -590.356 -102.344 384.42 94.2071 -627.318 366.501 218.162 PRESSAVG: 45723500 29.3425 9.51548 13.692 9.51548 -71.8385 -136.511 13.692 -136.511 -4.57954 GPRESSAVG: 45723500 29.1733 10.0917 13.2892 11.1607 -71.5091 -137.286 14.9174 -136.261 -6.2342 TIMING: 45723500 CPU: 40854.4, 0.00890323/step Wall: 40854.4, 0.00890323/step, 10.5763 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45723500 1850.8075 10441.8753 6874.2167 84.2970 -67821.4872 -611.1050 0.0000 0.0000 21972.3642 -27209.0314 310.5026 -49181.3956 -27033.9384 310.3531 218.8044 235.8774 309388.5712 -15.6918 -16.1900 LDB: ============= START OF LOAD BALANCING ============== 40858.1 LDB: ============== END OF LOAD BALANCING =============== 40858.1 LDB: =============== DONE WITH MIGRATION ================ 40858.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40858.5 LDB: Largest compute 143 load 0.035731 is 11.8% of average load 0.302005 LDB: Average compute 0.011367 is 3.8% of average load 0.302005 LDB: TIME 40858.5 LOAD: AVG 0.302005 MAX 0.323307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40858.5 LOAD: AVG 0.302005 MAX 0.323307 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40858.5 LOAD: AVG 0.302005 MAX 0.319963 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40858.5 LDB: =============== DONE WITH MIGRATION ================ 40858.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45724000 -147.068 260.558 -142.678 260.558 -189.976 331.292 -142.678 331.292 -656.16 GPRESSURE: 45724000 -150.794 -20.9626 -156.374 153.543 -275.047 482.373 -43.1659 346.152 -532.072 PRESSAVG: 45724000 -9.10109 1.91932 14.2073 1.91932 70.814 15.2354 14.2073 15.2354 -3.75247 GPRESSAVG: 45724000 -10.9523 2.89218 13.5642 2.32922 71.7673 17.234 13.6744 11.9616 -5.40895 TIMING: 45724000 CPU: 40858.9, 0.00895785/step Wall: 40858.9, 0.00895785/step, 10.6399 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45724000 1894.6734 10419.5877 6842.8438 79.9600 -67776.2389 -695.4279 0.0000 0.0000 21925.2241 -27309.3777 309.8364 -49234.6019 -27140.8132 310.2897 -331.0678 -319.3041 310985.7151 19.3202 18.4687 PRESSURE: 45724500 -462.215 -12.4801 30.4487 -12.4801 -559.281 88.1729 30.4487 88.1729 -626.377 GPRESSURE: 45724500 -409.303 3.57747 111.097 153.86 -551.872 98.1751 -84.8067 334.744 -553.968 PRESSAVG: 45724500 25.361 14.5531 7.86768 14.5531 -5.9926 -11.7613 7.86768 -11.7613 -26.9893 GPRESSAVG: 45724500 26.8999 17.1323 8.37274 12.7503 -7.10482 -11.6906 7.07481 -12.6831 -27.1999 TIMING: 45724500 CPU: 40863.3, 0.0089106/step Wall: 40863.3, 0.0089106/step, 10.5826 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45724500 1907.2183 10337.3180 6838.7688 83.9198 -67720.6572 -778.8556 0.0000 0.0000 22064.6747 -27267.6133 311.8071 -49332.2880 -27099.3237 311.0037 -549.2911 -505.0474 310396.9327 -2.5403 -2.4683 WRITING COORDINATES TO DCD FILE AT STEP 45725000 WRITING COORDINATES TO RESTART FILE AT STEP 45725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45725000 150.635 195.854 81.3175 195.854 524.221 -237.009 81.3175 -237.009 841.196 GPRESSURE: 45725000 317.114 142.394 -2.67144 77.4527 399.901 -292.413 65.9038 9.19643 877.39 PRESSAVG: 45725000 -7.59818 -27.8597 -50.433 -27.8597 0.665784 -22.6274 -50.433 -22.6274 1.58365 GPRESSAVG: 45725000 -8.15997 -29.2655 -49.5201 -29.0096 -1.94332 -23.3994 -48.7325 -21.3488 2.28323 TIMING: 45725000 CPU: 40867.8, 0.00892907/step Wall: 40867.8, 0.00892907/step, 10.6033 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45725000 1896.8269 10420.6927 6832.5559 77.5595 -67787.9398 -450.6862 0.0000 0.0000 21976.9743 -27034.0167 310.5677 -49010.9910 -26870.0751 311.1031 505.3505 531.4681 310487.1382 -1.7829 -2.6067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45725000 LDB: ============= START OF LOAD BALANCING ============== 40872.5 LDB: ============== END OF LOAD BALANCING =============== 40872.5 LDB: =============== DONE WITH MIGRATION ================ 40872.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40872.8 LDB: Largest compute 143 load 0.036589 is 12.1% of average load 0.302576 LDB: Average compute 0.011419 is 3.8% of average load 0.302576 LDB: TIME 40872.8 LOAD: AVG 0.302576 MAX 0.332207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40872.8 LOAD: AVG 0.302576 MAX 0.332207 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40872.8 LOAD: AVG 0.302576 MAX 0.320461 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40872.8 LDB: =============== DONE WITH MIGRATION ================ 40872.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45725500 -2.70389 -163.759 -101.887 -163.759 108.296 -87.5948 -101.887 -87.5948 -2.97325 GPRESSURE: 45725500 -23.8236 -14.8539 75.3068 -100.341 229.456 -64.3309 35.4043 -138.999 -70.1107 PRESSAVG: 45725500 -19.7387 -46.2793 -65.5406 -46.2793 2.7958 -31.2645 -65.5406 -31.2645 1.54355 GPRESSAVG: 45725500 -22.1725 -49.0244 -65.3002 -43.9159 3.76945 -31.4267 -64.9516 -32.1008 1.06905 TIMING: 45725500 CPU: 40872.3, 0.00896681/step Wall: 40872.3, 0.00896681/step, 10.6468 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45725500 1907.1359 10466.9105 6829.9568 76.0120 -68088.4783 -417.0188 0.0000 0.0000 21988.5055 -27236.9764 310.7307 -49225.4819 -27073.2442 310.9577 34.2062 45.1739 309990.5979 -5.1331 -5.7780 PRESSURE: 45726000 -437.186 155.78 233.281 155.78 595.967 -99.3516 233.281 -99.3516 35.0549 GPRESSURE: 45726000 -527.663 -2.71081 104.895 118.196 588.421 10.5245 196.658 -54.2738 113.303 PRESSAVG: 45726000 18.3232 -37.9171 -19.4891 -37.9171 27.0734 -20.216 -19.4891 -20.216 -9.94831 GPRESSAVG: 45726000 16.2853 -36.6493 -17.7942 -38.0354 27.3212 -22.0938 -20.0235 -19.87 -10.3901 TIMING: 45726000 CPU: 40876.7, 0.0088914/step Wall: 40876.7, 0.0088914/step, 10.5561 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45726000 1878.6584 10385.7925 6888.1020 85.7179 -67957.5823 -647.1484 0.0000 0.0000 22014.2771 -27352.1829 311.0949 -49366.4599 -27180.0908 310.2495 64.6120 58.0207 309967.8802 11.8161 11.0721 PRESSURE: 45726500 -264.486 -342.666 -316.973 -342.666 -651.892 246.53 -316.973 246.53 -126.874 GPRESSURE: 45726500 -318.241 -199.961 -358.638 -436.27 -486.552 71.2501 -92.8648 258.381 -105.08 PRESSAVG: 45726500 -13.0247 -31.3263 68.3633 -31.3263 46.4415 21.4052 68.3633 21.4052 -0.399461 GPRESSAVG: 45726500 -12.6672 -29.9911 69.4763 -30.0423 45.8205 22.1923 69.1019 22.8689 -0.635396 TIMING: 45726500 CPU: 40881.2, 0.00892019/step Wall: 40881.2, 0.00892019/step, 10.589 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45726500 1888.4331 10283.7968 6880.9623 78.3454 -67920.4522 -826.7977 0.0000 0.0000 22038.5711 -27577.1412 311.4382 -49615.7123 -27406.2191 309.4355 -347.7506 -303.2910 308852.0867 11.0058 10.8393 LDB: ============= START OF LOAD BALANCING ============== 40886.7 LDB: ============== END OF LOAD BALANCING =============== 40886.7 LDB: =============== DONE WITH MIGRATION ================ 40886.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40887.1 LDB: Largest compute 280 load 0.039893 is 13.2% of average load 0.302283 LDB: Average compute 0.011396 is 3.8% of average load 0.302283 LDB: TIME 40887.1 LOAD: AVG 0.302283 MAX 0.320912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40887.1 LOAD: AVG 0.302283 MAX 0.320912 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40887.1 LOAD: AVG 0.302283 MAX 0.319865 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40887.1 LDB: =============== DONE WITH MIGRATION ================ 40887.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45727000 -112.211 1.75248 24.4031 1.75248 -278.518 37.7802 24.4031 37.7802 -489.434 GPRESSURE: 45727000 -51.6076 90.1719 -24.6902 -112.342 -345.767 2.82356 235.713 66.7586 -410.392 PRESSAVG: 45727000 -64.2876 -100.513 26.1354 -100.513 26.6133 -17.1494 26.1354 -17.1494 -27.817 GPRESSAVG: 45727000 -62.0611 -100.495 27.7931 -102.534 24.9845 -18.1475 24.7199 -16.0855 -27.7016 TIMING: 45727000 CPU: 40885.7, 0.0089883/step Wall: 40885.7, 0.00898831/step, 10.6686 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45727000 1831.3859 10354.6595 6833.2967 83.8472 -67859.5590 -687.5740 0.0000 0.0000 21973.3552 -27470.5884 310.5166 -49443.9437 -27296.7273 310.0667 -293.3874 -269.2554 309796.7148 -21.8305 -21.5928 PRESSURE: 45727500 432.917 -106.276 -220.925 -106.276 227.961 91.8644 -220.925 91.8644 355.894 GPRESSURE: 45727500 390.239 -204.448 -448.219 -297.3 321.295 26.24 -34.8063 221.01 334.379 PRESSAVG: 45727500 12.6836 -23.0519 -16.4642 -23.0519 -13.7136 52.1464 -16.4642 52.1464 33.9776 GPRESSAVG: 45727500 13.2699 -24.3424 -14.9842 -23.5751 -14.3461 50.2788 -16.557 53.599 33.4558 TIMING: 45727500 CPU: 40890.2, 0.00896215/step Wall: 40890.2, 0.00896215/step, 10.6363 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45727500 1942.5902 10392.6910 6859.3282 92.3176 -67986.5515 -531.6000 0.0000 0.0000 21769.8567 -27461.3678 307.6408 -49231.2245 -27295.3556 309.0631 338.9240 348.6375 309349.5654 10.9826 10.7932 PRESSURE: 45728000 639.903 91.1804 -7.42235 91.1804 -290.786 -573.068 -7.42235 -573.068 34.6651 GPRESSURE: 45728000 387.61 19.6116 -66.9026 42.1364 -42.0317 -502.065 -87.7427 -582.899 102.518 PRESSAVG: 45728000 31.897 -35.0804 -30.7333 -35.0804 12.8211 23.3144 -30.7333 23.3144 16.3819 GPRESSAVG: 45728000 32.1072 -34.135 -29.105 -35.6356 12.6007 21.6062 -29.7846 21.6671 14.7666 TIMING: 45728000 CPU: 40894.7, 0.00897536/step Wall: 40894.7, 0.00897536/step, 10.6508 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45728000 1905.9098 10385.0811 6846.2422 69.4188 -67764.7043 -625.9929 0.0000 0.0000 21999.3899 -27184.6554 310.8845 -49184.0453 -27013.8403 309.4204 127.9275 149.3656 309056.2525 20.3667 19.8248 PRESSURE: 45728500 -193.641 -63.6034 -254.543 -63.6034 -503.468 328.061 -254.543 328.061 -278.248 GPRESSURE: 45728500 -180.858 -8.53627 -216.696 -11.845 -464.038 364.459 -433.282 174.84 -351.674 PRESSAVG: 45728500 -12.9872 -31.5263 -39.1233 -31.5263 -24.683 -43.442 -39.1233 -43.442 -30.6669 GPRESSAVG: 45728500 -13.684 -30.9687 -37.7277 -31.176 -25.2104 -43.5547 -40.3785 -39.1265 -32.1301 TIMING: 45728500 CPU: 40899.1, 0.00897056/step Wall: 40899.1, 0.00897056/step, 10.6438 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45728500 1877.8073 10390.0313 6851.3405 98.0553 -67563.9567 -715.5881 0.0000 0.0000 21792.9686 -27269.3417 307.9674 -49062.3103 -27108.6159 310.3565 -325.1190 -332.1900 310930.5651 -22.7790 -23.6748 LDB: ============= START OF LOAD BALANCING ============== 40901.1 LDB: ============== END OF LOAD BALANCING =============== 40901.1 LDB: =============== DONE WITH MIGRATION ================ 40901.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40901.5 LDB: Largest compute 280 load 0.039342 is 13.0% of average load 0.302598 LDB: Average compute 0.011410 is 3.8% of average load 0.302598 LDB: TIME 40901.5 LOAD: AVG 0.302598 MAX 0.3342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40901.5 LOAD: AVG 0.302598 MAX 0.3342 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40901.5 LOAD: AVG 0.302598 MAX 0.32064 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40901.5 LDB: =============== DONE WITH MIGRATION ================ 40901.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45729000 283.339 -280.505 -378.259 -280.505 -292.168 172.961 -378.259 172.961 161.424 GPRESSURE: 45729000 239.503 -257.063 -292.848 -66.202 -173.292 118.181 -366.4 94.6589 141.438 PRESSAVG: 45729000 33.8878 -56.25 -40.9681 -56.25 -12.6781 30.7999 -40.9681 30.7999 -0.669538 GPRESSAVG: 45729000 33.5363 -54.9424 -40.2247 -58.0677 -13.5039 32.0844 -39.043 28.4803 -1.24106 TIMING: 45729000 CPU: 40903.7, 0.00903597/step Wall: 40903.7, 0.00903597/step, 10.7202 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45729000 1882.7128 10344.7050 6836.6898 83.8875 -67683.8142 -602.5753 0.0000 0.0000 22057.3184 -27081.0760 311.7031 -49138.3944 -26917.2803 309.9480 50.8649 69.2164 311285.4576 6.8467 6.2638 PRESSURE: 45729500 11.6646 -446.287 101.254 -446.287 312.972 -8.35759 101.254 -8.35759 -55.3884 GPRESSURE: 45729500 58.4134 -490.351 31.6876 -392.661 415.394 65.4602 5.61711 -98.3384 -142.944 PRESSAVG: 45729500 -34.6927 -59.5093 -52.8178 -59.5093 -11.8326 -26.7648 -52.8178 -26.7648 0.472779 GPRESSAVG: 45729500 -34.508 -61.9786 -54.3289 -57.1942 -12.0995 -28.1217 -52.8346 -23.9321 0.986232 TIMING: 45729500 CPU: 40908.2, 0.00898205/step Wall: 40908.2, 0.00898205/step, 10.655 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45729500 1864.6491 10521.8541 6819.9984 80.9252 -67602.2697 -665.0963 0.0000 0.0000 22020.7629 -26959.1762 311.1865 -48979.9390 -26787.0586 310.7944 89.7494 110.2877 310382.8981 -15.3508 -15.2071 WRITING COORDINATES TO DCD FILE AT STEP 45730000 WRITING COORDINATES TO RESTART FILE AT STEP 45730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45730000 90.472 -216.336 50.5261 -216.336 -349.651 -81.2425 50.5261 -81.2425 -479.272 GPRESSURE: 45730000 -39.2892 -312.362 -85.6818 -153.273 -216.669 -129.906 251.603 -204.674 -377.679 PRESSAVG: 45730000 0.3975 -52.9063 -21.8215 -52.9063 -9.9595 12.9852 -21.8215 12.9852 17.22 GPRESSAVG: 45730000 -0.641759 -53.3708 -21.4589 -51.1837 -11.189 14.0205 -20.566 13.3639 19.2039 TIMING: 45730000 CPU: 40912.7, 0.0091023/step Wall: 40912.7, 0.0091023/step, 10.7963 hours remaining, 3762.597656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 45730000 1843.2590 10285.3636 6863.8236 75.5881 -67513.7730 -623.7100 0.0000 0.0000 21932.5575 -27136.8911 309.9400 -49069.4486 -26956.4103 311.4285 -246.1503 -211.2125 312833.8980 2.5527 2.4577 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45730000 LDB: ============= START OF LOAD BALANCING ============== 40915.6 LDB: ============== END OF LOAD BALANCING =============== 40915.6 LDB: =============== DONE WITH MIGRATION ================ 40915.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40915.9 LDB: Largest compute 2533 load 0.037523 is 12.5% of average load 0.300377 LDB: Average compute 0.011336 is 3.8% of average load 0.300377 LDB: TIME 40915.9 LOAD: AVG 0.300377 MAX 0.327183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40915.9 LOAD: AVG 0.300377 MAX 0.327183 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40915.9 LOAD: AVG 0.300377 MAX 0.317715 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40915.9 LDB: =============== DONE WITH MIGRATION ================ 40915.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45730500 266.237 -265.184 -42.7971 -265.184 -293.519 -41.5128 -42.7971 -41.5128 454.868 GPRESSURE: 45730500 260.57 -356.179 31.5127 -278.015 -106.276 -67.6183 -18.9578 -122.504 338.852 PRESSAVG: 45730500 67.6472 5.78168 -40.765 5.78168 -50.4956 -32.3847 -40.765 -32.3847 -10.2863 GPRESSAVG: 45730500 67.3549 4.27608 -41.6276 3.88603 -49.6271 -31.4352 -39.5311 -33.279 -10.7674 TIMING: 45730500 CPU: 40917.2, 0.00899877/step Wall: 40917.2, 0.00899877/step, 10.6723 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45730500 1862.7410 10285.5531 6801.0939 81.8985 -67678.1774 -596.5761 0.0000 0.0000 21954.2062 -27289.2608 310.2460 -49243.4670 -27122.1946 310.3702 142.5287 164.3819 311119.5937 2.2884 2.3201 PRESSURE: 45731000 -323.004 47.2209 -40.9877 47.2209 -274.214 371.747 -40.9877 371.747 188.528 GPRESSURE: 45731000 -325.248 -2.35434 139.045 127.514 -227.949 396.992 23.1948 247.812 179.835 PRESSAVG: 45731000 -42.4776 -75.0741 -10.5083 -75.0741 34.7737 15.7808 -10.5083 15.7808 -6.98221 GPRESSAVG: 45731000 -42.6376 -75.5355 -10.1742 -74.5884 34.2157 15.3676 -12.4809 17.5386 -7.45454 TIMING: 45731000 CPU: 40921.7, 0.0089837/step Wall: 40921.7, 0.0089837/step, 10.6532 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45731000 1852.6557 10352.6068 6822.5821 82.7931 -67797.2619 -743.3579 0.0000 0.0000 21877.2842 -27552.6978 309.1590 -49429.9821 -27377.6117 309.1510 -136.2301 -124.4540 310828.5497 -4.8953 -5.2921 PRESSURE: 45731500 -94.9092 -48.959 -177.317 -48.959 82.8881 -286.209 -177.317 -286.209 -100.051 GPRESSURE: 45731500 -4.71202 -49.4308 -33.0605 43.8232 72.5501 -202.286 -363.291 -75.0361 -144.753 PRESSAVG: 45731500 -32.3491 -8.28961 -13.4305 -8.28961 47.7179 60.934 -13.4305 60.934 -22.6147 GPRESSAVG: 45731500 -31.3659 -9.53085 -13.2271 -8.79725 49.5539 60.738 -13.9192 60.3252 -22.8986 TIMING: 45731500 CPU: 40926.2, 0.00894801/step Wall: 40926.2, 0.00894801/step, 10.6096 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45731500 1830.4244 10358.0297 6912.8091 79.5967 -67728.1365 -732.9131 0.0000 0.0000 21947.9618 -27332.2277 310.1577 -49280.1896 -27163.2819 309.9758 -37.3574 -25.6383 310568.5208 -2.4153 -1.5702 LDB: ============= START OF LOAD BALANCING ============== 40929.9 LDB: ============== END OF LOAD BALANCING =============== 40929.9 LDB: =============== DONE WITH MIGRATION ================ 40929.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40930.3 LDB: Largest compute 280 load 0.043136 is 14.2% of average load 0.302931 LDB: Average compute 0.011421 is 3.8% of average load 0.302931 LDB: TIME 40930.3 LOAD: AVG 0.302931 MAX 0.336262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40930.3 LOAD: AVG 0.302931 MAX 0.336262 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40930.3 LOAD: AVG 0.302931 MAX 0.321031 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40930.3 LDB: =============== DONE WITH MIGRATION ================ 40930.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45732000 5.13409 -49.2547 -40.6379 -49.2547 -131.208 -49.0264 -40.6379 -49.0264 -139.931 GPRESSURE: 45732000 -13.1229 -82.7139 -44.3408 -15.5741 -100.404 191.32 -91.8335 -159.242 -85.9608 PRESSAVG: 45732000 48.7895 -16.3779 -62.5415 -16.3779 -27.2496 -2.30709 -62.5415 -2.30709 6.81565 GPRESSAVG: 45732000 47.6557 -18.2079 -63.3589 -17.5887 -28.1082 -1.57313 -63.988 -2.96901 5.56696 TIMING: 45732000 CPU: 40930.7, 0.00898734/step Wall: 40930.7, 0.00898734/step, 10.655 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45732000 1847.2411 10363.3413 6859.0403 77.0829 -67999.1365 -447.9065 0.0000 0.0000 22106.1629 -27194.1745 312.3934 -49300.3374 -27023.0958 310.4150 -88.6682 -66.4960 309566.4574 9.4519 8.3715 PRESSURE: 45732500 -210.425 -209.529 301.727 -209.529 -280.684 -117.889 301.727 -117.889 138.721 GPRESSURE: 45732500 -176.344 -198.246 269.238 -152.379 -360.636 -203.784 229.175 20.415 190.835 PRESSAVG: 45732500 48.3951 -38.0095 -28.8012 -38.0095 -33.833 74.3927 -28.8012 74.3927 9.68692 GPRESSAVG: 45732500 49.3383 -38.9648 -28.6866 -39.0728 -34.5357 72.5423 -29.0372 75.4576 8.75588 TIMING: 45732500 CPU: 40935.2, 0.00912048/step Wall: 40935.2, 0.00912048/step, 10.8116 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45732500 1860.3968 10409.0199 6844.2899 91.0835 -67512.7419 -942.2912 0.0000 0.0000 21914.1840 -27336.0590 309.6804 -49250.2430 -27164.6030 310.7827 -117.4625 -115.3818 310270.0341 8.0830 7.8528 PRESSURE: 45733000 73.6612 -431.605 148.394 -431.605 -237.808 42.3206 148.394 42.3206 62.3415 GPRESSURE: 45733000 113.509 -385.925 141.221 -407.436 -186.198 105.514 -52.8904 283.678 20.4562 PRESSAVG: 45733000 17.5888 -46.9305 -28.8865 -46.9305 -33.7352 51.803 -28.8865 51.803 -7.80222 GPRESSAVG: 45733000 17.329 -46.7909 -29.2622 -48.893 -32.88 53.6488 -30.5752 52.6305 -8.01332 TIMING: 45733000 CPU: 40939.8, 0.00917145/step Wall: 40939.8, 0.00917145/step, 10.8707 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45733000 1860.7906 10266.8413 6835.1601 84.8786 -67831.7427 -631.6895 0.0000 0.0000 22237.9694 -27177.7922 314.2560 -49415.7616 -26995.6275 311.1563 -33.9351 -17.4107 309581.6752 -7.9829 -7.8548 LDB: ============= START OF LOAD BALANCING ============== 40944.5 LDB: ============== END OF LOAD BALANCING =============== 40944.5 LDB: =============== DONE WITH MIGRATION ================ 40944.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40944.9 LDB: Largest compute 280 load 0.041590 is 13.8% of average load 0.301686 LDB: Average compute 0.011392 is 3.8% of average load 0.301686 LDB: TIME 40944.9 LOAD: AVG 0.301686 MAX 0.334331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40944.9 LOAD: AVG 0.301686 MAX 0.334331 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40944.9 LOAD: AVG 0.301686 MAX 0.317741 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40944.9 LDB: =============== DONE WITH MIGRATION ================ 40944.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45733500 -470.807 374.201 -35.7974 374.201 -491.658 -206.006 -35.7974 -206.006 -367.912 GPRESSURE: 45733500 -282.502 278.059 -1.78844 332.148 -541.188 -371.297 -94.3478 -221.996 -477.009 PRESSAVG: 45733500 10.3394 -23.031 2.5344 -23.031 -31.3319 42.2467 2.5344 42.2467 -23.3275 GPRESSAVG: 45733500 11.3084 -22.9415 2.29521 -20.7613 -31.6605 41.8995 3.29906 43.2395 -21.3056 TIMING: 45733500 CPU: 40944.4, 0.00918568/step Wall: 40944.4, 0.00918569/step, 10.8863 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45733500 1975.7848 10338.4909 6850.7392 78.4924 -67482.1736 -894.7501 0.0000 0.0000 21955.8915 -27177.5249 310.2698 -49133.4164 -27000.9327 310.8177 -443.4591 -433.5666 310482.1830 -14.7733 -13.8859 PRESSURE: 45734000 -183.32 -7.38717 145.751 -7.38717 151.298 84.9818 145.751 84.9818 214.34 GPRESSURE: 45734000 -108.121 -166.765 225.623 123.157 170.365 142.69 228.437 87.8661 219.619 PRESSAVG: 45734000 20.0251 13.6949 46.1626 13.6949 17.2305 -43.0311 46.1626 -43.0311 17.5013 GPRESSAVG: 45734000 18.5734 15.3293 48.1359 12.0172 19.1991 -42.6927 48.7279 -41.7075 17.1447 TIMING: 45734000 CPU: 40948.9, 0.00896866/step Wall: 40948.9, 0.00896866/step, 10.6279 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45734000 1870.0484 10330.9154 6840.7489 82.5149 -68131.5124 -528.2608 0.0000 0.0000 22023.3909 -27512.1546 311.2237 -49535.5456 -27341.5930 310.5421 60.7726 93.9548 310727.1647 18.2523 18.3058 PRESSURE: 45734500 71.4349 -90.2509 61.237 -90.2509 422.955 193.989 61.237 193.989 -522.091 GPRESSURE: 45734500 16.0952 -97.0516 317.264 -62.4178 511.828 210.482 -105.565 -7.22932 -530.063 PRESSAVG: 45734500 9.22261 -32.6784 -2.37463 -32.6784 -7.40641 9.27345 -2.37463 9.27345 7.61223 GPRESSAVG: 45734500 9.87605 -31.9771 -5.27452 -32.5893 -7.149 9.29542 -3.37615 8.09004 9.23449 TIMING: 45734500 CPU: 40953.4, 0.00895771/step Wall: 40953.4, 0.00895771/step, 10.6136 hours remaining, 3762.597656 MB of memory in use. ENERGY: 45734500 1861.6025 10399.6436 6869.3225 89.3740 -67944.4577 -658.9896 0.0000 0.0000 21864.9145 -27518.5903 308.9841 -49383.5048 -27348.8595 310.1484 -9.2337 -0.7133 309604.5496 3.1428 3.9872 LDB: ============= START OF LOAD BALANCING ============== 40958.9 LDB: ============== END OF LOAD BALANCING =============== 40958.9 LDB: =============== DONE WITH MIGRATION ================ 40958.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40959.3 LDB: Largest compute 280 load 0.038981 is 12.9% of average load 0.303215 LDB: Average compute 0.011410 is 3.8% of average load 0.303215 LDB: TIME 40959.3 LOAD: AVG 0.303215 MAX 0.327336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.6 MB LDB: TIME 40959.3 LOAD: AVG 0.303215 MAX 0.327336 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: TIME 40959.3 LOAD: AVG 0.303215 MAX 0.320997 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.6 MB LDB: ============== END OF LOAD BALANCING =============== 40959.3 LDB: =============== DONE WITH MIGRATION ================ 40959.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45735000 -263.813 -195.78 54.1025 -195.78 -389.531 -256.618 54.1025 -256.618 65.9485 GPRESSURE: 45735000 -371.165 -111.256 79.2775 -222.684 -280.652 -507.324 -135.796 -164.081 120.207 PRESSAVG: 45735000 15.52 -75.2302 -26.0957 -75.2302 17.265 44.2954 -26.0957 44.2954 37.2542 GPRESSAVG: 45735000 15.9956 -75.7764 -25.8589 -75.7792 18.3119 43.884 -25.196 43.2027 35.6649 TIMING: 45735000 CPU: 40957.9, 0.00907246/step Wall: 40957.9, 0.00907246/step, 10.7483 hours remaining, 3762.726562 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: 45735000 1851.8461 10343.1046 6852.3166 86.8842 -67637.9768 -920.1666 0.0000 0.0000 21998.9922 -27424.9997 310.8789 -49423.9919 -27259.6320 310.7689 -195.7985 -177.2034 310515.3809 23.3464 23.3241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45735000 WRITING COORDINATES TO DCD FILE AT STEP 45735000 WRITING COORDINATES TO RESTART FILE AT STEP 45735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45735500 -908.6 269.28 -485.575 269.28 -396.323 52.1369 -485.575 52.1369 -749.267 GPRESSURE: 45735500 -823.281 5.95532 -475.203 235.207 -540.637 -147.85 -455.519 101.991 -636.818 PRESSAVG: 45735500 -26.401 -54.8156 -17.8168 -54.8156 9.64177 -30.419 -17.8168 -30.419 -33.2196 GPRESSAVG: 45735500 -25.5722 -56.9857 -18.6954 -55.0543 8.76207 -30.7795 -19.873 -29.8557 -34.6753 TIMING: 45735500 CPU: 40962.4, 0.00900404/step Wall: 40962.4, 0.00900404/step, 10.666 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45735500 1921.4234 10491.8426 6799.2409 95.0754 -67946.7163 -825.8039 0.0000 0.0000 21918.7627 -27546.1752 309.7451 -49464.9379 -27378.1003 309.2193 -684.7299 -666.9119 310274.7617 -16.6596 -17.1618 PRESSURE: 45736000 165.506 227.977 128.41 227.977 101.633 26.2969 128.41 26.2969 -146.24 GPRESSURE: 45736000 178.739 230.04 97.858 28.3645 264.274 76.7787 213.258 -68.1412 -215.498 PRESSAVG: 45736000 34.6586 49.6298 -11.0828 49.6298 4.71682 27.1256 -11.0828 27.1256 11.2099 GPRESSAVG: 45736000 32.7451 48.3856 -10.4307 48.7829 5.86345 27.1959 -9.52926 25.5246 9.84718 TIMING: 45736000 CPU: 40966.9, 0.0089669/step Wall: 40966.9, 0.0089669/step, 10.6208 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45736000 1883.3566 10473.7663 6835.5312 77.3243 -67572.9822 -816.8310 0.0000 0.0000 21907.6243 -27212.2105 309.5877 -49119.8348 -27053.5689 309.8306 40.2999 75.8383 310722.3891 16.8617 16.1519 PRESSURE: 45736500 -297.042 357.898 52.2632 357.898 240.055 42.5916 52.2632 42.5916 -162.067 GPRESSURE: 45736500 -201.036 287.761 10.9679 3.94154 130.522 -17.8988 14.9479 -30.8083 -86.0678 PRESSAVG: 45736500 -74.3438 51.9986 20.4442 51.9986 54.7756 -47.3219 20.4442 -47.3219 15.6732 GPRESSAVG: 45736500 -72.6599 54.3325 18.0784 51.4238 54.8061 -45.8888 22.8029 -47.6979 16.639 TIMING: 45736500 CPU: 40971.4, 0.00895105/step Wall: 40971.4, 0.00895105/step, 10.6008 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45736500 1888.2277 10349.0956 6817.0417 93.8133 -67721.5264 -606.5758 0.0000 0.0000 22083.8689 -27096.0551 312.0783 -49179.9239 -26931.0772 311.2816 -73.0182 -52.1940 310437.2814 -1.2984 -0.4049 LDB: ============= START OF LOAD BALANCING ============== 40973.3 LDB: ============== END OF LOAD BALANCING =============== 40973.3 LDB: =============== DONE WITH MIGRATION ================ 40973.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40973.7 LDB: Largest compute 2520 load 0.036024 is 12.0% of average load 0.300892 LDB: Average compute 0.011377 is 3.8% of average load 0.300892 LDB: TIME 40973.7 LOAD: AVG 0.300892 MAX 0.33032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 40973.7 LOAD: AVG 0.300892 MAX 0.33032 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 40973.7 LOAD: AVG 0.300892 MAX 0.318842 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 40973.7 LDB: =============== DONE WITH MIGRATION ================ 40973.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45737000 -870.943 -395.22 -359.67 -395.22 -618.984 -274.813 -359.67 -274.813 -853.572 GPRESSURE: 45737000 -820.809 -266.276 -441.57 -296.404 -737.122 -113.627 -204.148 -206.375 -668.957 PRESSAVG: 45737000 -67.9451 -24.905 4.67073 -24.905 33.2968 -36.5351 4.67073 -36.5351 4.73842 GPRESSAVG: 45737000 -66.3773 -26.2142 6.33722 -25.7891 32.6 -37.3302 4.82961 -36.49 3.40462 TIMING: 45737000 CPU: 40975.8, 0.00895358/step Wall: 40975.8, 0.00895358/step, 10.6025 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45737000 1898.5259 10266.2904 6831.5000 73.9329 -67562.1125 -878.3267 0.0000 0.0000 21896.5345 -27473.6556 309.4310 -49370.1901 -27303.7781 311.8896 -781.1665 -742.2961 311061.5777 -9.9700 -10.1242 PRESSURE: 45737500 -485.027 -409.435 -192.791 -409.435 -206.059 134.832 -192.791 134.832 -67.036 GPRESSURE: 45737500 -424.496 -338.048 -225.62 -420.554 -88.6128 19.612 -47.0068 148.361 -149.901 PRESSAVG: 45737500 -30.8949 27.5668 24.5778 27.5668 -16.6366 -39.0798 24.5778 -39.0798 -7.19972 GPRESSAVG: 45737500 -30.6187 27.6208 24.1698 26.9336 -16.7625 -38.1934 25.2499 -38.6117 -6.22183 TIMING: 45737500 CPU: 40980.3, 0.00893156/step Wall: 40980.3, 0.00893156/step, 10.5752 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45737500 1857.5744 10402.0190 6843.3828 79.9577 -67741.3778 -623.5416 0.0000 0.0000 21843.1009 -27338.8846 308.6759 -49181.9855 -27175.3398 309.0265 -252.7076 -221.0033 312335.5861 -18.2437 -17.8677 PRESSURE: 45738000 -16.0619 438.648 67.2225 438.648 -106.836 133.931 67.2225 133.931 390.526 GPRESSURE: 45738000 -172.744 304.7 43.6915 282.501 -47.6255 190.468 213.377 85.6634 477.314 PRESSAVG: 45738000 -3.73764 -65.0952 -76.5284 -65.0952 -74.5605 23.4734 -76.5284 23.4734 -39.5044 GPRESSAVG: 45738000 -2.68843 -65.6406 -76.7117 -64.5868 -73.5077 24.1813 -78.3936 23.6063 -39.164 TIMING: 45738000 CPU: 40984.7, 0.00885349/step Wall: 40984.7, 0.0088535/step, 10.4816 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45738000 1865.6616 10358.3732 6801.5727 85.1656 -67659.4267 -779.4198 0.0000 0.0000 21948.7183 -27379.3550 310.1684 -49328.0733 -27215.8847 309.2746 89.2095 85.6482 311758.5759 -39.2675 -38.4534 LDB: ============= START OF LOAD BALANCING ============== 40987.6 LDB: ============== END OF LOAD BALANCING =============== 40987.6 LDB: =============== DONE WITH MIGRATION ================ 40987.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 40987.9 LDB: Largest compute 280 load 0.041585 is 13.8% of average load 0.300360 LDB: Average compute 0.011375 is 3.8% of average load 0.300360 LDB: TIME 40987.9 LOAD: AVG 0.30036 MAX 0.327003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 40987.9 LOAD: AVG 0.30036 MAX 0.327003 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 40987.9 LOAD: AVG 0.30036 MAX 0.318173 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 40987.9 LDB: =============== DONE WITH MIGRATION ================ 40987.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45738500 -140.734 -101.569 52.9482 -101.569 308.148 2.91328 52.9482 2.91328 -343.844 GPRESSURE: 45738500 -3.716 68.6946 98.2466 -24.2299 150.485 -64.8912 235.853 -134.946 -221.377 PRESSAVG: 45738500 81.8178 17.4247 -34.301 17.4247 -31.3282 -5.12075 -34.301 -5.12075 19.2205 GPRESSAVG: 45738500 82.2558 19.9362 -34.4405 17.0186 -31.989 -4.98421 -32.837 -5.38466 17.4046 TIMING: 45738500 CPU: 40989.2, 0.00887456/step Wall: 40989.2, 0.00887456/step, 10.5053 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45738500 1863.6064 10468.1979 6844.5565 86.6322 -67737.6047 -819.9113 0.0000 0.0000 21867.0132 -27427.5098 309.0138 -49294.5230 -27256.0699 310.0482 -58.8099 -24.8693 310878.1992 23.2367 22.5571 PRESSURE: 45739000 -209.44 25.2842 -169.873 25.2842 -358.35 -166.13 -169.873 -166.13 144.339 GPRESSURE: 45739000 -97.7424 -190.025 -242.062 59.9596 -395.488 -211.86 70.5546 -328.136 53.5994 PRESSAVG: 45739000 -34.9732 -77.5239 -19.9326 -77.5239 78.0623 -19.0149 -19.9326 -19.0149 11.6606 GPRESSAVG: 45739000 -34.0384 -78.1653 -19.472 -77.6504 76.4395 -20.0722 -20.8539 -18.0711 12.999 TIMING: 45739000 CPU: 40993.6, 0.00891127/step Wall: 40993.6, 0.00891127/step, 10.5475 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45739000 1850.0174 10373.7870 6850.6189 79.6242 -67912.9636 -628.5416 0.0000 0.0000 22083.3173 -27304.1403 312.0705 -49387.4577 -27127.3898 310.0078 -141.1504 -146.5437 311767.9615 18.2499 18.4667 PRESSURE: 45739500 55.4092 -202.448 -1.00539 -202.448 77.9085 -215.12 -1.00539 -215.12 112.207 GPRESSURE: 45739500 239.525 -165.132 -95.5177 -158.509 24.1627 -302.873 -213.59 -197.595 38.4622 PRESSAVG: 45739500 -42.3581 -47.2724 -46.855 -47.2724 27.0554 27.9562 -46.855 27.9562 6.31364 GPRESSAVG: 45739500 -41.7652 -46.4073 -46.0743 -48.0033 28.5807 25.9508 -47.0713 29.3637 6.69257 TIMING: 45739500 CPU: 40998.1, 0.00896893/step Wall: 40998.1, 0.00896894/step, 10.6145 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45739500 1815.2469 10310.2443 6871.0522 91.1024 -67848.7756 -535.2533 0.0000 0.0000 21958.6557 -27337.7274 310.3089 -49296.3831 -27163.5703 309.9714 81.8417 100.7166 308992.7862 -2.9963 -2.1640 LDB: ============= START OF LOAD BALANCING ============== 41001.8 LDB: ============== END OF LOAD BALANCING =============== 41001.8 LDB: =============== DONE WITH MIGRATION ================ 41001.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41002.2 LDB: Largest compute 280 load 0.037441 is 12.4% of average load 0.301067 LDB: Average compute 0.011378 is 3.8% of average load 0.301067 LDB: TIME 41002.2 LOAD: AVG 0.301067 MAX 0.328873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41002.2 LOAD: AVG 0.301067 MAX 0.328873 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41002.2 LOAD: AVG 0.301067 MAX 0.318906 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41002.2 LDB: =============== DONE WITH MIGRATION ================ 41002.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45740000 WRITING COORDINATES TO RESTART FILE AT STEP 45740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45740000 42.6464 -66.8973 1.59721 -66.8973 -140.826 323.501 1.59721 323.501 -209.459 GPRESSURE: 45740000 -157.9 -91.3056 30.3907 -131.829 -23.9769 199.318 -67.9448 224.734 -59.0967 PRESSAVG: 45740000 20.4722 -19.1236 -12.9515 -19.1236 -10.3653 -0.854914 -12.9515 -0.854914 1.12531 GPRESSAVG: 45740000 20.7498 -17.9746 -13.6283 -18.392 -13.7823 -0.286366 -11.9642 -1.49375 0.549517 TIMING: 45740000 CPU: 41002.7, 0.00913145/step Wall: 41002.7, 0.00913145/step, 10.8056 hours remaining, 3762.726562 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: 45740000 1826.9427 10385.0322 6833.5850 80.9338 -67887.4553 -646.9197 0.0000 0.0000 22022.0169 -27385.8644 311.2042 -49407.8812 -27208.5081 309.8751 -102.5465 -80.3246 310054.0525 3.7441 2.5057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45740000 PRESSURE: 45740500 647.004 319.629 363.376 319.629 296.468 -62.5746 363.376 -62.5746 -271.785 GPRESSURE: 45740500 621.492 517.559 291.887 307.616 316.025 -13.2931 226.123 193.228 -239.567 PRESSAVG: 45740500 -23.6611 -9.63124 -34.2252 -9.63124 -37.6778 -7.98766 -34.2252 -7.98766 2.43571 GPRESSAVG: 45740500 -24.1529 -9.35616 -33.4755 -8.34697 -37.7354 -9.98151 -32.7742 -6.52077 3.18842 TIMING: 45740500 CPU: 41007.1, 0.00891643/step Wall: 41007.1, 0.00891643/step, 10.5499 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45740500 1856.3731 10462.8368 6831.8247 92.2150 -67812.6469 -541.6224 0.0000 0.0000 21996.0054 -27115.0143 310.8367 -49111.0197 -26951.9635 310.7293 223.8956 232.6501 310428.2444 -19.6344 -19.5666 PRESSURE: 45741000 -44.5402 278.258 438.246 278.258 664.745 -85.3813 438.246 -85.3813 165.163 GPRESSURE: 45741000 14.0896 183.398 244.833 238.407 585.782 -56.6265 536.194 -107.061 178.832 PRESSAVG: 45741000 -31.6996 6.66088 -37.5093 6.66088 3.36161 -35.0389 -37.5093 -35.0389 -6.00834 GPRESSAVG: 45741000 -30.789 7.96626 -36.4485 4.27136 4.86655 -33.9414 -38.0792 -36.1046 -7.26811 TIMING: 45741000 CPU: 41011.6, 0.00886325/step Wall: 41011.6, 0.00886325/step, 10.4857 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45741000 1880.2575 10394.2378 6899.4924 89.7440 -67880.4645 -437.3326 0.0000 0.0000 22170.1611 -26883.9043 313.2977 -49054.0654 -26705.2797 311.0087 261.7894 259.5678 311583.9749 -11.4488 -11.0635 LDB: ============= START OF LOAD BALANCING ============== 41016.2 LDB: ============== END OF LOAD BALANCING =============== 41016.2 LDB: =============== DONE WITH MIGRATION ================ 41016.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41016.6 LDB: Largest compute 280 load 0.038688 is 12.8% of average load 0.302260 LDB: Average compute 0.011382 is 3.8% of average load 0.302260 LDB: TIME 41016.6 LOAD: AVG 0.30226 MAX 0.337077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41016.6 LOAD: AVG 0.30226 MAX 0.337077 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41016.6 LOAD: AVG 0.30226 MAX 0.320202 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41016.6 LDB: =============== DONE WITH MIGRATION ================ 41016.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45741500 -997.33 275.593 223.59 275.593 -238.97 49.7588 223.59 49.7588 243.604 GPRESSURE: 45741500 -887.385 304.721 319.248 100.946 -207.594 74.4774 275.731 -44.966 113.598 PRESSAVG: 45741500 4.97704 9.57242 15.6243 9.57242 49.6792 -26.0089 15.6243 -26.0089 -9.8666 GPRESSAVG: 45741500 4.46348 11.3637 16.1753 8.28458 48.6011 -26.1027 16.67 -26.5813 -10.4473 TIMING: 45741500 CPU: 41016.1, 0.00896792/step Wall: 41016.1, 0.00896792/step, 10.6083 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45741500 1890.7984 10493.5283 6872.9508 96.8218 -67644.8219 -595.4073 0.0000 0.0000 21945.7196 -26940.4101 310.1260 -48886.1298 -26771.6290 311.8871 -330.8986 -327.1271 312256.1968 14.9299 14.2058 PRESSURE: 45742000 61.6239 83.4226 170.869 83.4226 231.331 -274.632 170.869 -274.632 -450.948 GPRESSURE: 45742000 159.105 246.98 231.911 -70.9318 46.1325 -181.135 75.9375 -298.673 -411.048 PRESSAVG: 45742000 67.6097 -17.6272 17.4205 -17.6272 -13.0497 -84.4253 17.4205 -84.4253 -3.64459 GPRESSAVG: 45742000 68.0059 -19.235 17.6893 -16.3039 -13.4692 -83.3852 18.5972 -85.7399 -1.27871 TIMING: 45742000 CPU: 41020.5, 0.00885532/step Wall: 41020.5, 0.00885532/step, 10.4739 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45742000 1834.8175 10485.2652 6794.5796 80.5522 -67278.5762 -902.1498 0.0000 0.0000 22015.6780 -26969.8335 311.1147 -48985.5115 -26784.9224 311.0386 -52.6643 -68.6035 311787.1757 16.9718 17.7527 PRESSURE: 45742500 127.575 -217.949 233.6 -217.949 -116.394 -37.7729 233.6 -37.7729 262.731 GPRESSURE: 45742500 168.263 -40.6153 344.265 -62.0603 -61.6241 -149.239 47.8873 -98.5809 273.472 PRESSAVG: 45742500 16.4523 25.6421 32.8282 25.6421 -18.5519 -5.40528 32.8282 -5.40528 15.0165 GPRESSAVG: 45742500 16.7407 26.7316 32.4785 25.0721 -17.7917 -7.05538 33.3518 -5.47794 14.8545 TIMING: 45742500 CPU: 41024.9, 0.00887905/step Wall: 41024.9, 0.00887905/step, 10.5007 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45742500 1858.0088 10356.7165 6828.2614 78.0564 -67603.8610 -614.6362 0.0000 0.0000 21985.7007 -27111.7536 310.6910 -49097.4543 -26942.3399 311.1445 91.3041 126.7036 312340.2757 4.3056 4.6012 LDB: ============= START OF LOAD BALANCING ============== 41030.4 LDB: ============== END OF LOAD BALANCING =============== 41030.4 LDB: =============== DONE WITH MIGRATION ================ 41030.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41030.8 LDB: Largest compute 2536 load 0.036016 is 11.9% of average load 0.301860 LDB: Average compute 0.011363 is 3.8% of average load 0.301860 LDB: TIME 41030.8 LOAD: AVG 0.30186 MAX 0.327432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41030.8 LOAD: AVG 0.30186 MAX 0.327432 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41030.8 LOAD: AVG 0.30186 MAX 0.319869 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41030.8 LDB: =============== DONE WITH MIGRATION ================ 41030.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45743000 -229.764 442.224 -261.411 442.224 -229.253 334.008 -261.411 334.008 -461.301 GPRESSURE: 45743000 -155.647 259.962 -347.734 374.529 -283.473 283.059 -366.471 197.678 -474.802 PRESSAVG: 45743000 -22.4358 31.2878 8.18873 31.2878 32.0619 -5.83712 8.18873 -5.83712 -27.5105 GPRESSAVG: 45743000 -20.495 28.4901 7.6899 31.652 32.6825 -6.10987 7.8435 -4.57975 -28.5307 TIMING: 45743000 CPU: 41029.4, 0.00895886/step Wall: 41029.4, 0.00895886/step, 10.5938 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45743000 1914.5250 10352.4031 6816.4480 87.1494 -67631.5908 -683.7246 0.0000 0.0000 21900.8639 -27243.9260 309.4922 -49144.7898 -27074.6243 310.6231 -306.7727 -304.6406 311534.5134 -5.9615 -5.4477 PRESSURE: 45743500 39.6626 -212.302 -366.359 -212.302 195.73 90.877 -366.359 90.877 270.166 GPRESSURE: 45743500 84.5154 -396.924 -22.3653 -193.535 208.459 39.4507 -107.768 151.391 290.319 PRESSAVG: 45743500 -9.23737 -31.2358 -74.2754 -31.2358 11.8384 1.91748 -74.2754 1.91748 -1.65158 GPRESSAVG: 45743500 -9.36575 -32.1994 -73.1729 -32.1586 11.3511 -0.558651 -72.5192 2.94625 -1.16036 TIMING: 45743500 CPU: 41033.9, 0.00892148/step Wall: 41033.9, 0.00892148/step, 10.5484 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45743500 1813.9208 10420.0978 6841.2241 87.4626 -67705.8239 -641.8248 0.0000 0.0000 21815.9975 -27368.9458 308.2929 -49184.9433 -27201.5981 309.1690 168.5197 194.4311 311804.9901 0.3165 0.2750 PRESSURE: 45744000 -317.655 60.4379 29.1396 60.4379 -297.105 -180.586 29.1396 -180.586 -327.173 GPRESSURE: 45744000 -232.911 -32.8205 75.0791 109.332 -191.012 -139.419 96.6497 -259.054 -395.844 PRESSAVG: 45744000 -61.8847 16.5447 -24.565 16.5447 23.0773 -12.3106 -24.565 -12.3106 6.7581 GPRESSAVG: 45744000 -62.1699 20.2465 -23.7723 16.9675 22.0186 -10.3497 -24.8453 -13.2876 6.85025 TIMING: 45744000 CPU: 41038.3, 0.00891353/step Wall: 41038.3, 0.00891353/step, 10.5378 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45744000 1852.4339 10406.6642 6811.5110 86.1574 -67803.8850 -508.9857 0.0000 0.0000 21980.4546 -27175.6495 310.6169 -49156.1041 -27006.2659 310.3771 -313.9778 -273.2557 311374.7091 -10.6831 -11.1004 PRESSURE: 45744500 168.173 77.862 -165.566 77.862 452.549 -36.0145 -165.566 -36.0145 797.641 GPRESSURE: 45744500 375.486 -64.755 -227.644 105.91 320.338 70.4418 -21.9204 -92.6545 725.645 PRESSAVG: 45744500 -16.6489 17.6754 -3.96333 17.6754 37.96 80.5596 -3.96333 80.5596 11.4711 GPRESSAVG: 45744500 -19.3017 15.662 -5.06972 16.3935 36.7977 80.4638 -3.42092 79.3733 10.3258 TIMING: 45744500 CPU: 41042.8, 0.00894998/step Wall: 41042.8, 0.00894997/step, 10.5796 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45744500 1866.6098 10325.7019 6867.0502 85.0405 -67935.4451 -451.6705 0.0000 0.0000 22029.5175 -27213.1958 311.3102 -49242.7134 -27033.5829 309.3763 472.7875 473.8229 311502.3930 10.9274 9.2739 LDB: ============= START OF LOAD BALANCING ============== 41044.7 LDB: ============== END OF LOAD BALANCING =============== 41044.7 LDB: =============== DONE WITH MIGRATION ================ 41044.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41045.1 LDB: Largest compute 280 load 0.038141 is 12.7% of average load 0.300711 LDB: Average compute 0.011366 is 3.8% of average load 0.300711 LDB: TIME 41045.1 LOAD: AVG 0.300711 MAX 0.324774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41045.1 LOAD: AVG 0.300711 MAX 0.324774 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41045.1 LOAD: AVG 0.300711 MAX 0.318379 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41045.1 LDB: =============== DONE WITH MIGRATION ================ 41045.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45745000 WRITING COORDINATES TO RESTART FILE AT STEP 45745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45745000 133.163 152.863 -136.96 152.863 -205.967 194.782 -136.96 194.782 -131.637 GPRESSURE: 45745000 189.308 77.2168 -29.1766 173.394 -327.784 169.989 -87.0238 155.876 -82.4316 PRESSAVG: 45745000 35.4193 40.4113 37.1757 40.4113 -5.3164 23.4491 37.1757 23.4491 1.84793 GPRESSAVG: 45745000 36.0841 39.4358 37.3866 42.8496 -5.57786 24.5164 36.2776 22.7276 2.5645 TIMING: 45745000 CPU: 41047.3, 0.00899025/step Wall: 41047.3, 0.00899026/step, 10.626 hours remaining, 3762.726562 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: 45745000 1868.2338 10277.7128 6796.8075 71.9849 -67584.8006 -741.6977 0.0000 0.0000 21949.9596 -27361.7997 310.1860 -49311.7593 -27194.5437 309.4751 -68.1470 -73.6359 311380.5098 10.6503 11.0236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45745000 PRESSURE: 45745500 51.0652 233.884 -189.711 233.884 286.025 297.864 -189.711 297.864 -1.02259 GPRESSURE: 45745500 -206.399 40.3071 -130.272 185.191 462.233 348.014 -90.6083 340.576 56.9816 PRESSAVG: 45745500 16.8955 31.1757 -31.0698 31.1757 -14.7086 50.6736 -31.0698 50.6736 -8.12944 GPRESSAVG: 45745500 17.7922 28.4474 -31.5979 30.8682 -15.7464 49.2394 -31.9024 50.382 -8.34496 TIMING: 45745500 CPU: 41051.8, 0.00894114/step Wall: 41051.8, 0.00894114/step, 10.5667 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45745500 1889.7182 10351.9117 6857.0987 90.3737 -68025.7911 -457.6260 0.0000 0.0000 21917.6215 -27376.6933 309.7290 -49294.3148 -27205.0373 309.9606 112.0225 104.2718 310279.4755 -1.9809 -2.0997 PRESSURE: 45746000 178.343 77.6504 -59.2478 77.6504 -500.383 -198.67 -59.2478 -198.67 501.483 GPRESSURE: 45746000 59.0582 31.3254 -31.4501 106.119 -354.992 -60.8235 20.7566 -36.3828 530.815 PRESSAVG: 45746000 20.7394 2.17549 -15.0522 2.17549 20.9401 1.23223 -15.0522 1.23223 2.27239 GPRESSAVG: 45746000 21.2363 2.35333 -17.6373 1.89389 20.8709 1.66921 -11.3786 2.00632 1.32233 TIMING: 45746000 CPU: 41056.2, 0.00893888/step Wall: 41056.2, 0.00893888/step, 10.5628 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45746000 1836.6477 10441.2040 6912.3444 89.1796 -68149.1035 -567.5406 0.0000 0.0000 22049.7028 -27387.5657 311.5955 -49437.2685 -27210.5709 309.4429 59.8144 78.2940 310589.9748 14.6506 14.4765 LDB: ============= START OF LOAD BALANCING ============== 41059.1 LDB: ============== END OF LOAD BALANCING =============== 41059.1 LDB: =============== DONE WITH MIGRATION ================ 41059.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41059.4 LDB: Largest compute 2511 load 0.038785 is 12.9% of average load 0.300753 LDB: Average compute 0.011352 is 3.8% of average load 0.300753 LDB: TIME 41059.4 LOAD: AVG 0.300753 MAX 0.321103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41059.4 LOAD: AVG 0.300753 MAX 0.321103 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41059.4 LOAD: AVG 0.300753 MAX 0.318633 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41059.4 LDB: =============== DONE WITH MIGRATION ================ 41059.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45746500 -488.376 -119.082 -589.747 -119.082 -521.576 395.929 -589.747 395.929 -653.28 GPRESSURE: 45746500 -600.949 -162.435 -435.684 -248.018 -407.694 328.663 -512.415 51.1412 -649.302 PRESSAVG: 45746500 -13.9602 -34.9802 -32.228 -34.9802 -28.8758 50.4317 -32.228 50.4317 6.80472 GPRESSAVG: 45746500 -13.4031 -35.737 -32.2277 -35.7973 -29.9502 50.5123 -33.0046 49.5403 8.48715 TIMING: 45746500 CPU: 41060.7, 0.00893705/step Wall: 41060.7, 0.00893704/step, 10.5594 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45746500 1852.8677 10422.4209 6863.9356 79.3699 -67686.2840 -693.3312 0.0000 0.0000 22162.0289 -26998.9923 313.1828 -49161.0212 -26831.4362 310.9383 -554.4106 -552.6481 311674.5980 -12.0104 -11.6221 PRESSURE: 45747000 178.702 375.691 -96.1575 375.691 -316.865 119.855 -96.1575 119.855 -359.85 GPRESSURE: 45747000 154.789 425.376 -239.378 142.391 -267.477 79.0887 -56.9266 167.739 -307.176 PRESSAVG: 45747000 29.4388 -39.3033 -37.1144 -39.3033 0.733738 -4.663 -37.1144 -4.663 -1.91478 GPRESSAVG: 45747000 28.9784 -39.5602 -35.9026 -40.9304 1.09878 -5.35808 -36.3926 -5.85135 -0.284481 TIMING: 45747000 CPU: 41065.2, 0.00890846/step Wall: 41065.2, 0.00890846/step, 10.5244 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45747000 1884.6674 10450.6494 6881.4560 75.5893 -67961.5613 -606.3552 0.0000 0.0000 21946.1184 -27329.4359 310.1317 -49275.5543 -27161.1572 311.5922 -166.0044 -139.9547 310542.4214 9.4192 9.9309 PRESSURE: 45747500 240.487 367.938 235.099 367.938 -444.525 -181.751 235.099 -181.751 -185.509 GPRESSURE: 45747500 261.147 561.916 5.40815 73.6433 -360.692 -160.487 367.186 -240.621 -264.177 PRESSAVG: 45747500 40.7352 -25.5885 -60.0475 -25.5885 -45.2911 37.5597 -60.0475 37.5597 3.20789 GPRESSAVG: 45747500 39.9329 -25.4256 -60.6148 -26.2968 -46.339 36.9959 -59.4187 38.7645 3.8432 TIMING: 45747500 CPU: 41069.6, 0.00891017/step Wall: 41069.6, 0.00891017/step, 10.5251 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45747500 1892.1584 10306.5810 6818.7197 76.6877 -67955.4789 -544.7213 0.0000 0.0000 21930.7381 -27475.3153 309.9143 -49406.0534 -27309.3961 309.6894 -129.8490 -121.2405 310271.3635 -0.4493 -0.8543 LDB: ============= START OF LOAD BALANCING ============== 41073.3 LDB: ============== END OF LOAD BALANCING =============== 41073.3 LDB: =============== DONE WITH MIGRATION ================ 41073.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41073.7 LDB: Largest compute 143 load 0.037225 is 12.3% of average load 0.301490 LDB: Average compute 0.011392 is 3.8% of average load 0.301490 LDB: TIME 41073.7 LOAD: AVG 0.30149 MAX 0.324509 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41073.7 LOAD: AVG 0.30149 MAX 0.324509 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41073.7 LOAD: AVG 0.30149 MAX 0.319359 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41073.7 LDB: =============== DONE WITH MIGRATION ================ 41073.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45748000 -261.108 116.154 -502.821 116.154 -363.84 26.7395 -502.821 26.7395 -188.766 GPRESSURE: 45748000 -320.669 57.4136 -404.214 -129.652 -272.908 53.2075 -372.735 57.3752 -200.541 PRESSAVG: 45748000 80.7456 -18.6738 -62.6172 -18.6738 -36.113 -7.40487 -62.6172 -7.40487 29.509 GPRESSAVG: 45748000 82.3151 -18.9163 -62.6169 -20.0909 -36.9505 -7.6247 -61.4805 -5.97301 30.8222 TIMING: 45748000 CPU: 41074.1, 0.00890061/step Wall: 41074.1, 0.00890061/step, 10.5126 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45748000 1829.1697 10197.8695 6849.7910 85.7284 -67596.6053 -728.7997 0.0000 0.0000 21997.4723 -27365.3741 310.8574 -49362.8465 -27188.7680 309.0288 -271.2383 -264.7059 310469.3807 24.7139 25.3956 PRESSURE: 45748500 -370.613 -224.932 101.56 -224.932 -191.026 -172.946 101.56 -172.946 -376.303 GPRESSURE: 45748500 -194.32 -37.2686 114.314 -167.781 -262.842 -235.122 -4.85704 -130.07 -383.59 PRESSAVG: 45748500 13.3523 -30.884 -49.5013 -30.884 12.0778 43.8025 -49.5013 43.8025 -11.2799 GPRESSAVG: 45748500 13.5966 -32.0405 -46.855 -30.2382 10.9049 44.3136 -50.6005 42.8535 -11.459 TIMING: 45748500 CPU: 41078.5, 0.00884461/step Wall: 41078.5, 0.00884461/step, 10.4452 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45748500 1901.1080 10288.0549 6887.1674 81.7941 -67555.6067 -712.0775 0.0000 0.0000 21860.8827 -27248.6771 308.9272 -49109.5598 -27082.0686 309.8584 -312.6472 -280.2508 311753.8490 4.7167 4.3475 PRESSURE: 45749000 -118.906 -114.403 97.6606 -114.403 -224.13 -127.037 97.6606 -127.037 -14.8725 GPRESSURE: 45749000 16.7077 -52.2853 49.7919 129.834 -185.844 -100.584 161.451 -86.4612 -39.7312 PRESSAVG: 45749000 -49.5553 -20.478 45.8164 -20.478 63.2743 -14.2002 45.8164 -14.2002 -2.57247 GPRESSAVG: 45749000 -47.569 -21.0598 43.8489 -21.8781 61.6862 -12.683 47.6672 -14.7032 -4.34641 TIMING: 45749000 CPU: 41082.9, 0.00889946/step Wall: 41082.9, 0.00889946/step, 10.5088 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45749000 1920.4410 10271.7246 6784.5401 80.0033 -67942.2338 -498.6376 0.0000 0.0000 21900.4967 -27483.6658 309.4870 -49384.1625 -27308.0094 310.4620 -119.3029 -69.6224 311749.4797 3.7155 3.2569 LDB: ============= START OF LOAD BALANCING ============== 41087.5 LDB: ============== END OF LOAD BALANCING =============== 41087.5 LDB: =============== DONE WITH MIGRATION ================ 41087.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41087.9 LDB: Largest compute 280 load 0.038513 is 12.8% of average load 0.301257 LDB: Average compute 0.011363 is 3.8% of average load 0.301257 LDB: TIME 41087.9 LOAD: AVG 0.301257 MAX 0.324973 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41087.9 LOAD: AVG 0.301257 MAX 0.324973 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41087.9 LOAD: AVG 0.301257 MAX 0.319272 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41087.9 LDB: =============== DONE WITH MIGRATION ================ 41087.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45749500 -127.554 -289.865 -220.446 -289.865 110.899 -195.226 -220.446 -195.226 124.037 GPRESSURE: 45749500 -129.443 -286.591 -322.203 -498.768 180.033 -141.624 -266.389 -237.25 63.1751 PRESSAVG: 45749500 7.1293 -25.7638 20.116 -25.7638 34.2812 -44.5666 20.116 -44.5666 -5.85506 GPRESSAVG: 45749500 4.68046 -25.5916 19.475 -26.7916 33.9245 -45.7042 17.4209 -44.3715 -4.48095 TIMING: 45749500 CPU: 41087.4, 0.00894849/step Wall: 41087.4, 0.00894849/step, 10.5654 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45749500 1895.6243 10402.3479 6813.1464 70.9657 -67653.6532 -619.6508 0.0000 0.0000 21900.8041 -27190.4158 309.4913 -49091.2198 -27018.5647 310.7394 35.7941 37.9216 310876.7365 11.8518 11.3747 WRITING COORDINATES TO DCD FILE AT STEP 45750000 WRITING COORDINATES TO RESTART FILE AT STEP 45750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45750000 -180.393 168.295 11.6821 168.295 -240.775 -147.943 11.6821 -147.943 -43.0176 GPRESSURE: 45750000 -214.892 305.749 77.6643 198.837 -100.459 -199.647 15.1333 -400.683 -64.731 PRESSAVG: 45750000 24.1458 -51.5378 -16.0202 -51.5378 6.96371 -72.0575 -16.0202 -72.0575 27.9065 GPRESSAVG: 45750000 24.611 -53.6905 -14.9359 -50.3584 6.18476 -72.4555 -16.1414 -72.6162 28.8067 TIMING: 45750000 CPU: 41091.9, 0.00904618/step Wall: 41091.9, 0.00904618/step, 10.6795 hours remaining, 3762.726562 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: 45750000 1897.9035 10338.2025 6852.5362 85.1881 -67881.8457 -686.4382 0.0000 0.0000 22033.7188 -27360.7349 311.3696 -49394.4537 -27184.3633 310.9646 -154.7288 -126.6940 309935.7019 19.6720 19.8675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45750000 PRESSURE: 45750500 -84.0922 91.5504 46.2302 91.5504 99.6604 19.6536 46.2302 19.6536 -279.742 GPRESSURE: 45750500 -15.5295 52.6465 95.1219 126.061 -19.7015 157.273 183.842 204.491 -134.593 PRESSAVG: 45750500 30.5713 11.5656 10.6621 11.5656 -15.6319 -52.3374 10.6621 -52.3374 -17.0107 GPRESSAVG: 45750500 29.678 10.9318 10.4306 10.1298 -16.0088 -50.1924 10.7696 -54.34 -16.9039 TIMING: 45750500 CPU: 41096.4, 0.00898637/step Wall: 41096.4, 0.00898637/step, 10.6077 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45750500 1873.8079 10348.1149 6807.7180 85.5792 -67694.5947 -716.4348 0.0000 0.0000 21987.4292 -27308.3801 310.7155 -49295.8094 -27139.9202 310.3353 -88.0579 -56.6081 311199.4054 -0.6904 -1.0782 LDB: ============= START OF LOAD BALANCING ============== 41101.9 LDB: ============== END OF LOAD BALANCING =============== 41101.9 LDB: =============== DONE WITH MIGRATION ================ 41101.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41102.3 LDB: Largest compute 280 load 0.037891 is 12.6% of average load 0.299883 LDB: Average compute 0.011339 is 3.8% of average load 0.299883 LDB: TIME 41102.3 LOAD: AVG 0.299883 MAX 0.323244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41102.3 LOAD: AVG 0.299883 MAX 0.323244 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41102.3 LOAD: AVG 0.299883 MAX 0.3178 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41102.3 LDB: =============== DONE WITH MIGRATION ================ 41102.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45751000 164.498 -156.221 -75.6741 -156.221 87.3372 -17.8161 -75.6741 -17.8161 -236.46 GPRESSURE: 45751000 87.0709 -345.53 -99.5542 87.4838 139.915 45.6986 -191.424 -191.684 -158.58 PRESSAVG: 45751000 15.2889 -50.9076 25.7711 -50.9076 -19.5864 50.6431 25.7711 50.6431 -15.9862 GPRESSAVG: 45751000 16.0894 -51.1522 24.9264 -50.299 -19.3864 50.6538 24.9244 51.2502 -15.3645 TIMING: 45751000 CPU: 41100.9, 0.00898128/step Wall: 41100.9, 0.00898128/step, 10.6004 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45751000 1870.3225 10298.9269 6821.8140 83.8090 -67760.8012 -584.3316 0.0000 0.0000 21945.6166 -27324.6438 310.1246 -49270.2603 -27147.0830 310.2618 5.1250 22.8019 311763.4856 -6.7612 -6.2205 PRESSURE: 45751500 220.339 -66.5375 149.076 -66.5375 -639.091 -22.4006 149.076 -22.4006 -524.908 GPRESSURE: 45751500 144.193 -92.3495 149.257 55.1964 -620.963 69.7308 -45.24 -162.395 -426.094 PRESSAVG: 45751500 67.7676 -63.9961 -4.90657 -63.9961 -12.0612 -37.3974 -4.90657 -37.3974 -11.5566 GPRESSAVG: 45751500 67.7457 -63.635 -1.70479 -63.8643 -10.7916 -37.8364 -5.39503 -37.7571 -11.1652 TIMING: 45751500 CPU: 41105.4, 0.00899428/step Wall: 41105.4, 0.00899429/step, 10.6145 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45751500 1923.5634 10382.8522 6858.9117 85.1779 -67952.0860 -629.3590 0.0000 0.0000 21810.1956 -27520.7442 308.2109 -49330.9398 -27358.0356 309.2222 -314.5532 -300.9548 311372.7306 14.7166 15.2630 PRESSURE: 45752000 11.5062 -127.462 73.0034 -127.462 -217.877 407.534 73.0034 407.534 132.114 GPRESSURE: 45752000 74.9264 -84.0787 -100.186 -222.122 -202.39 319.017 159.859 108.251 112.431 PRESSAVG: 45752000 -15.3018 -18.6815 -44.3378 -18.6815 -27.4449 15.491 -44.3378 15.491 -13.8268 GPRESSAVG: 45752000 -15.5812 -19.3369 -45.3729 -18.1592 -25.8769 13.8205 -44.1646 17.9473 -14.2749 TIMING: 45752000 CPU: 41109.9, 0.00895082/step Wall: 41109.9, 0.00895082/step, 10.562 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45752000 1936.4308 10355.7901 6827.1254 80.3848 -67784.1491 -538.1772 0.0000 0.0000 21760.2233 -27362.3718 307.5047 -49122.5951 -27193.8859 309.0246 -24.7524 -5.0109 311749.2665 -18.8578 -18.5777 PRESSURE: 45752500 134.839 13.0009 -125.291 13.0009 95.2891 -100.658 -125.291 -100.658 14.2071 GPRESSURE: 45752500 42.0527 -59.8 -225.043 -21.3601 265.454 -103.213 -213.765 -82.5578 -12.9942 PRESSAVG: 45752500 -29.0449 -50.0739 -11.1875 -50.0739 8.41813 41.87 -11.1875 41.87 -4.16545 GPRESSAVG: 45752500 -26.4303 -49.6729 -9.96561 -50.6801 9.09761 41.9578 -11.6529 40.7772 -3.52347 TIMING: 45752500 CPU: 41114.3, 0.00890955/step Wall: 41114.3, 0.00890955/step, 10.512 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45752500 1857.0050 10437.8005 6828.3207 91.4350 -67780.0592 -624.0873 0.0000 0.0000 22108.6781 -27080.9072 312.4289 -49189.5852 -26906.9319 310.5299 81.4450 98.1707 311463.7858 -8.2641 -6.9521 LDB: ============= START OF LOAD BALANCING ============== 41116.3 LDB: ============== END OF LOAD BALANCING =============== 41116.3 LDB: =============== DONE WITH MIGRATION ================ 41116.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41116.6 LDB: Largest compute 280 load 0.038788 is 12.9% of average load 0.300825 LDB: Average compute 0.011331 is 3.8% of average load 0.300825 LDB: TIME 41116.6 LOAD: AVG 0.300825 MAX 0.324559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41116.6 LOAD: AVG 0.300825 MAX 0.324559 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41116.6 LOAD: AVG 0.300825 MAX 0.318257 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41116.6 LDB: =============== DONE WITH MIGRATION ================ 41116.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45753000 322.868 -113.725 -61.8036 -113.725 99.8351 -86.6838 -61.8036 -86.6838 716.184 GPRESSURE: 45753000 397.861 -39.9699 -20.8136 -148.742 37.6267 4.56016 -267.435 -137.505 785.035 PRESSAVG: 45753000 -59.5699 -43.2861 33.2618 -43.2861 27.7527 -30.6479 33.2618 -30.6479 -7.35592 GPRESSAVG: 45753000 -59.3897 -42.8977 32.8451 -42.9646 29.7703 -30.5377 32.8893 -31.0154 -7.81122 TIMING: 45753000 CPU: 41118.8, 0.00894797/step Wall: 41118.8, 0.00894797/step, 10.5561 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45753000 1788.2705 10331.7405 6872.7355 96.6567 -67840.0539 -615.9485 0.0000 0.0000 21941.6018 -27424.9974 310.0679 -49366.5992 -27252.6334 310.9033 379.6291 406.8407 310958.0144 -13.0577 -12.4769 PRESSURE: 45753500 488.871 -388.187 -307.904 -388.187 250.019 -16.6054 -307.904 -16.6054 398.302 GPRESSURE: 45753500 244.94 -306.366 -404.61 -279.306 433.841 -50.6339 -152.269 -48.6447 534.805 PRESSAVG: 45753500 -9.91851 -31.3198 -48.04 -31.3198 -46.6084 19.8188 -48.04 19.8188 -21.9392 GPRESSAVG: 45753500 -6.84275 -32.7178 -49.0788 -30.0787 -46.58 21.7984 -47.6147 20.7142 -21.5297 TIMING: 45753500 CPU: 41123.3, 0.00900421/step Wall: 41123.3, 0.0090042/step, 10.6212 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45753500 1864.0566 10301.9542 6775.9346 84.1344 -67865.9393 -580.4448 0.0000 0.0000 21968.3191 -27451.9853 310.4454 -49420.3044 -27274.3777 310.0662 379.0639 404.5287 310400.8357 -26.1553 -24.9842 PRESSURE: 45754000 -129.237 119.432 -255.706 119.432 -192.185 -28.5854 -255.706 -28.5854 277.763 GPRESSURE: 45754000 -19.2549 117.352 -405.76 209.656 -133.591 112.142 -266.701 66.8834 217.868 PRESSAVG: 45754000 -60.4576 13.2265 1.3621 13.2265 44.3566 -64.2087 1.3621 -64.2087 -26.3342 GPRESSAVG: 45754000 -61.9877 13.3642 1.6885 13.5798 45.5554 -64.7499 1.19367 -64.3501 -26.0084 TIMING: 45754000 CPU: 41127.8, 0.00896838/step Wall: 41127.8, 0.00896838/step, 10.5777 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45754000 1848.9537 10232.8500 6890.7493 92.0481 -67884.6621 -473.9648 0.0000 0.0000 21899.4428 -27394.5830 309.4721 -49294.0257 -27214.7495 309.3468 -14.5530 21.6743 312852.1597 -14.1451 -14.1469 LDB: ============= START OF LOAD BALANCING ============== 41130.6 LDB: ============== END OF LOAD BALANCING =============== 41130.6 LDB: =============== DONE WITH MIGRATION ================ 41130.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41131 LDB: Largest compute 280 load 0.041219 is 13.7% of average load 0.300592 LDB: Average compute 0.011358 is 3.8% of average load 0.300592 LDB: TIME 41131 LOAD: AVG 0.300592 MAX 0.323835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41131 LOAD: AVG 0.300592 MAX 0.323835 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41131 LOAD: AVG 0.300592 MAX 0.318593 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41131 LDB: =============== DONE WITH MIGRATION ================ 41131 Info: useSync: 1 useProxySync: 0 PRESSURE: 45754500 424.283 -232.192 -264.019 -232.192 100.671 -85.4986 -264.019 -85.4986 294.099 GPRESSURE: 45754500 410.111 -223.965 -252.745 -377.046 105.054 58.2736 -115.529 -141.68 257.203 PRESSAVG: 45754500 28.8201 -24.1522 -25.9462 -24.1522 -50.1205 -1.9906 -25.9462 -1.9906 -22.0841 GPRESSAVG: 45754500 28.455 -24.9627 -26.7613 -27.0159 -51.5821 -1.63888 -25.8513 -2.09841 -24.0985 TIMING: 45754500 CPU: 41132.3, 0.0089832/step Wall: 41132.3, 0.00898319/step, 10.5939 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45754500 1841.8853 10314.8064 6837.7364 92.3999 -67930.9047 -397.6695 0.0000 0.0000 21951.3278 -27290.4183 310.2053 -49241.7461 -27110.5348 309.7809 273.0178 257.4559 310371.5577 -14.4615 -15.7419 WRITING COORDINATES TO DCD FILE AT STEP 45755000 WRITING COORDINATES TO RESTART FILE AT STEP 45755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45755000 200.197 436.874 -288.676 436.874 492.977 -60.9486 -288.676 -60.9486 -35.6108 GPRESSURE: 45755000 213.872 430.681 -103.306 279.787 576.773 -49.8295 -261.533 -187.063 -133.045 PRESSAVG: 45755000 54.4203 -55.8865 -49.7088 -55.8865 -61.9522 -46.0849 -49.7088 -46.0849 -14.2949 GPRESSAVG: 45755000 53.7051 -56.0895 -46.9905 -54.7071 -61.6403 -47.5456 -51.5092 -47.4542 -12.3564 TIMING: 45755000 CPU: 41136.8, 0.00900819/step Wall: 41136.8, 0.00900819/step, 10.6222 hours remaining, 3762.726562 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: 45755000 1874.1511 10256.8234 6852.0925 77.4421 -67695.7934 -577.4886 0.0000 0.0000 21785.2808 -27427.4921 307.8588 -49212.7729 -27257.1037 310.8588 219.1876 219.2003 311127.3401 -7.2756 -6.7639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45755000 PRESSURE: 45755500 259.048 58.5826 -77.2616 58.5826 347.362 420.844 -77.2616 420.844 -140.143 GPRESSURE: 45755500 322.657 28.3322 -61.9224 3.43589 414.27 468.219 -9.77963 288.877 -171.256 PRESSAVG: 45755500 36.347 -3.74799 -17.3862 -3.74799 -58.523 29.2517 -17.3862 29.2517 -4.26567 GPRESSAVG: 45755500 37.0781 -4.57135 -16.5812 -2.50738 -60.4202 29.666 -18.9535 27.5806 -3.82503 TIMING: 45755500 CPU: 41141.3, 0.00898871/step Wall: 41141.3, 0.00898871/step, 10.5979 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45755500 1862.2822 10202.0625 6828.6864 75.6426 -67961.1351 -506.3979 0.0000 0.0000 22051.2055 -27447.6537 311.6167 -49498.8592 -27267.1881 309.1082 155.4220 188.5572 311025.8017 -8.8139 -9.0557 LDB: ============= START OF LOAD BALANCING ============== 41145 LDB: ============== END OF LOAD BALANCING =============== 41145 LDB: =============== DONE WITH MIGRATION ================ 41145 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41145.4 LDB: Largest compute 280 load 0.040061 is 13.3% of average load 0.301636 LDB: Average compute 0.011381 is 3.8% of average load 0.301636 LDB: TIME 41145.4 LOAD: AVG 0.301636 MAX 0.334216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41145.4 LOAD: AVG 0.301636 MAX 0.334216 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41145.4 LOAD: AVG 0.301636 MAX 0.317116 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41145.4 LDB: =============== DONE WITH MIGRATION ================ 41145.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45756000 413.784 -303.464 226.627 -303.464 366.87 113.261 226.627 113.261 -322.286 GPRESSURE: 45756000 549.809 81.3344 392.489 -132.3 205.462 83.7811 119.919 151.209 -190.946 PRESSAVG: 45756000 -1.45906 61.012 -54.9278 61.012 42.0071 -59.3305 -54.9278 -59.3305 1.32027 GPRESSAVG: 45756000 -1.92706 59.3297 -54.4187 59.9588 42.49 -59.3805 -56.6016 -57.1167 0.898166 TIMING: 45756000 CPU: 41145.7, 0.00889671/step Wall: 41145.7, 0.00889671/step, 10.4882 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45756000 1831.0007 10282.1586 6807.8770 74.2454 -68083.4839 -527.7638 0.0000 0.0000 21827.9510 -27788.0150 308.4618 -49615.9660 -27614.3912 308.7047 152.7890 188.1083 310367.0787 13.9561 13.8204 PRESSURE: 45756500 348.68 -73.2362 -245.623 -73.2362 -20.5397 -239.011 -245.623 -239.011 106.339 GPRESSURE: 45756500 215.625 -52.978 -334.88 159.698 174.811 -228.351 -115.237 128.89 189.867 PRESSAVG: 45756500 -15.9799 38.2013 -22.0388 38.2013 13.8765 21.9216 -22.0388 21.9216 11.5342 GPRESSAVG: 45756500 -17.4514 35.6425 -22.1266 38.39 14.4439 22.5524 -21.85 21.8291 13.1693 TIMING: 45756500 CPU: 41150.2, 0.00892434/step Wall: 41150.2, 0.00892434/step, 10.5196 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45756500 1854.8954 10273.7120 6802.0821 79.1300 -67749.9717 -782.7167 0.0000 0.0000 21770.8873 -27751.9816 307.6554 -49522.8689 -27576.4361 307.8891 144.8262 193.4342 310327.0203 3.1436 3.3872 PRESSURE: 45757000 -470.504 117.044 -24.8367 117.044 -263.792 22.5362 -24.8367 22.5362 -748.94 GPRESSURE: 45757000 -562.637 95.1643 -149.093 96.9246 -147.718 93.6865 100.15 -111.196 -765.644 PRESSAVG: 45757000 -3.9275 -21.9351 -19.3017 -21.9351 -30.974 19.6437 -19.3017 19.6437 36.4436 GPRESSAVG: 45757000 -4.71188 -23.5752 -20.0651 -24.0847 -32.2209 18.4532 -17.6572 19.398 35.18 TIMING: 45757000 CPU: 41154.7, 0.00895702/step Wall: 41154.7, 0.00895702/step, 10.5568 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45757000 1938.6024 10264.1598 6805.3020 73.9354 -67640.9157 -714.3900 0.0000 0.0000 21862.1224 -27411.1836 308.9447 -49273.3060 -27227.6786 308.7933 -494.4118 -491.9998 310466.5866 0.5140 -0.5843 LDB: ============= START OF LOAD BALANCING ============== 41159.3 LDB: ============== END OF LOAD BALANCING =============== 41159.3 LDB: =============== DONE WITH MIGRATION ================ 41159.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41159.7 LDB: Largest compute 120 load 0.037570 is 12.4% of average load 0.302345 LDB: Average compute 0.011407 is 3.8% of average load 0.302345 LDB: TIME 41159.7 LOAD: AVG 0.302345 MAX 0.325013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41159.7 LOAD: AVG 0.302345 MAX 0.325013 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41159.7 LOAD: AVG 0.302345 MAX 0.318984 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41159.7 LDB: =============== DONE WITH MIGRATION ================ 41159.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45757500 -269.903 22.7755 -137.47 22.7755 -197.544 -18.0714 -137.47 -18.0714 -337.513 GPRESSURE: 45757500 -264.609 -120.223 -243.249 170.74 -104.985 205.433 -133.246 -114.206 -368.13 PRESSAVG: 45757500 -74.9427 -43.0162 26.4097 -43.0162 35.2128 -23.4432 26.4097 -23.4432 -27.1067 GPRESSAVG: 45757500 -75.0494 -41.7517 27.1701 -42.8022 34.4033 -20.8039 25.562 -25.8838 -26.013 TIMING: 45757500 CPU: 41159.2, 0.00902608/step Wall: 41159.2, 0.00902608/step, 10.637 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45757500 1869.7811 10216.5082 6830.7761 86.2557 -67567.7011 -845.4043 0.0000 0.0000 21899.0793 -27510.7049 309.4669 -49409.7843 -27332.7219 309.8045 -268.3200 -245.9079 311253.1105 -22.2788 -22.2197 PRESSURE: 45758000 42.5686 31.5333 121.094 31.5333 202.619 -83.258 121.094 -83.258 399.209 GPRESSURE: 45758000 -46.4527 -108.431 116.109 121.305 272.355 81.5868 -19.7684 -230.615 511.394 PRESSAVG: 45758000 -30.8584 -30.9271 3.4905 -30.9271 -13.2738 -29.5674 3.4905 -29.5674 43.3479 GPRESSAVG: 45758000 -29.9445 -27.8855 2.32648 -32.4506 -14.306 -31.9042 3.74422 -29.6757 44.5141 TIMING: 45758000 CPU: 41163.7, 0.00898124/step Wall: 41163.7, 0.00898124/step, 10.5829 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45758000 1901.8746 10434.3145 6766.4371 79.4540 -67814.4854 -589.2834 0.0000 0.0000 21836.7023 -27384.9862 308.5855 -49221.6885 -27220.6991 309.5527 214.7990 245.7652 311743.2310 -0.2614 0.0878 PRESSURE: 45758500 -233.476 -107.488 -116.594 -107.488 -130.861 57.2209 -116.594 57.2209 170.599 GPRESSURE: 45758500 -144.6 -73.2546 30.8774 -63.963 -82.0387 1.35585 -259.499 60.9493 44.5692 PRESSAVG: 45758500 -42.7152 -24.5933 33.3444 -24.5933 60.6435 -27.1805 33.3444 -27.1805 -6.61663 GPRESSAVG: 45758500 -44.4266 -23.3818 34.0266 -23.4069 61.5546 -26.8658 33.9725 -28.7183 -6.82982 TIMING: 45758500 CPU: 41168.1, 0.00887348/step Wall: 41168.1, 0.00887348/step, 10.4547 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45758500 1884.4902 10349.1912 6859.7765 85.6532 -67831.5957 -694.6381 0.0000 0.0000 21869.2105 -27477.9123 309.0449 -49347.1228 -27294.4473 309.4204 -64.5789 -60.6899 310278.6715 3.7705 3.4327 LDB: ============= START OF LOAD BALANCING ============== 41173.6 LDB: ============== END OF LOAD BALANCING =============== 41173.6 LDB: =============== DONE WITH MIGRATION ================ 41173.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41174 LDB: Largest compute 280 load 0.040828 is 13.5% of average load 0.301920 LDB: Average compute 0.011379 is 3.8% of average load 0.301920 LDB: TIME 41174 LOAD: AVG 0.30192 MAX 0.327209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41174 LOAD: AVG 0.30192 MAX 0.327209 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41174 LOAD: AVG 0.30192 MAX 0.318661 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41174 LDB: =============== DONE WITH MIGRATION ================ 41174 Info: useSync: 1 useProxySync: 0 PRESSURE: 45759000 -623.937 -201.451 295.406 -201.451 -645.619 39.8943 295.406 39.8943 107.556 GPRESSURE: 45759000 -442.981 -209.701 322.899 -163.138 -643.822 89.7329 203.953 209.592 52.4934 PRESSAVG: 45759000 22.5984 -15.2602 17.2184 -15.2602 -95.1068 18.0868 17.2184 18.0868 15.5792 GPRESSAVG: 45759000 22.238 -17.0929 16.7726 -14.7415 -94.2719 19.8164 18.096 18.299 15.7975 TIMING: 45759000 CPU: 41172.6, 0.0089147/step Wall: 41172.6, 0.0089147/step, 10.502 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45759000 1828.7714 10283.4435 6866.6694 79.3852 -67925.4065 -606.3144 0.0000 0.0000 21741.3763 -27732.0751 307.2384 -49473.4514 -27560.2159 309.1146 -387.3335 -344.7699 310457.1140 -18.9764 -18.7454 PRESSURE: 45759500 -155.296 178.797 70.8426 178.797 -275.512 259.867 70.8426 259.867 312.728 GPRESSURE: 45759500 -109.901 63.4051 3.74448 129.04 -232.13 337.558 63.0355 353.432 212.371 PRESSAVG: 45759500 24.3936 -7.68539 -7.35233 -7.68539 -33.4724 -15.518 -7.35233 -15.518 -5.48168 GPRESSAVG: 45759500 24.0081 -9.95897 -6.64726 -6.93283 -32.762 -14.1533 -5.77993 -15.4031 -7.06167 TIMING: 45759500 CPU: 41177.1, 0.00896562/step Wall: 41177.1, 0.00896562/step, 10.5608 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45759500 1857.3130 10417.3242 6838.2236 79.2316 -67997.6242 -559.7371 0.0000 0.0000 21817.0116 -27548.2573 308.3072 -49365.2689 -27383.2111 309.5540 -39.3599 -43.2200 309747.7897 -4.8535 -5.2719 WRITING COORDINATES TO DCD FILE AT STEP 45760000 WRITING COORDINATES TO RESTART FILE AT STEP 45760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45760000 60.4501 -189.073 -30.4694 -189.073 -118.95 -149.397 -30.4694 -149.397 -711.678 GPRESSURE: 45760000 86.9265 -149.132 -132.247 -214.739 -156.903 -106.76 6.60528 -116.831 -637.023 PRESSAVG: 45760000 26.5762 -85.8407 -28.4846 -85.8407 -12.0384 30.2903 -28.4846 30.2903 28.4935 GPRESSAVG: 45760000 27.5769 -85.7324 -25.461 -86.9257 -13.9759 31.0014 -29.9572 27.392 28.3328 TIMING: 45760000 CPU: 41181.6, 0.0091281/step Wall: 41181.6, 0.00912811/step, 10.7509 hours remaining, 3762.726562 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: 45760000 1845.2430 10472.6655 6854.4035 85.6475 -68009.6641 -652.4386 0.0000 0.0000 21865.0671 -27539.0761 308.9863 -49404.1432 -27360.9539 309.6995 -256.7260 -235.6665 310734.6526 14.3438 13.9779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45760000 PRESSURE: 45760500 94.4909 112.93 255.257 112.93 974.866 -64.1244 255.257 -64.1244 -491.58 GPRESSURE: 45760500 146.617 -122.001 205.709 209.014 914.029 -94.4539 297.419 -320.817 -464.574 PRESSAVG: 45760500 -1.38239 -25.8629 44.1458 -25.8629 -32.5927 -51.5353 44.1458 -51.5353 -8.08811 GPRESSAVG: 45760500 -2.03207 -25.7993 44.7681 -26.3264 -31.5406 -50.8597 45.1788 -49.4633 -6.13285 TIMING: 45760500 CPU: 41186.1, 0.00890308/step Wall: 41186.1, 0.00890308/step, 10.4846 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45760500 1925.0500 10379.1592 6918.7450 79.3782 -67940.8634 -492.2165 0.0000 0.0000 21837.7783 -27292.9692 308.6007 -49130.7474 -27124.3576 309.7977 192.5923 198.6910 311351.3750 -14.0211 -13.2352 LDB: ============= START OF LOAD BALANCING ============== 41188 LDB: ============== END OF LOAD BALANCING =============== 41188 LDB: =============== DONE WITH MIGRATION ================ 41188 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41188.4 LDB: Largest compute 280 load 0.037877 is 12.6% of average load 0.300240 LDB: Average compute 0.011334 is 3.8% of average load 0.300240 LDB: TIME 41188.4 LOAD: AVG 0.30024 MAX 0.333474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41188.4 LOAD: AVG 0.30024 MAX 0.333474 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41188.4 LOAD: AVG 0.30024 MAX 0.317828 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41188.4 LDB: =============== DONE WITH MIGRATION ================ 41188.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45761000 -363.956 -93.9665 71.9108 -93.9665 -672.581 -29.6629 71.9108 -29.6629 -925.592 GPRESSURE: 45761000 -425.566 -83.5719 -104.956 -298.753 -633.269 -31.41 182.879 -70.0446 -877.591 PRESSAVG: 45761000 -2.60822 -26.5529 33.1825 -26.5529 -47.5686 -1.09812 33.1825 -1.09812 7.271 GPRESSAVG: 45761000 -3.74053 -24.7993 34.1376 -27.9424 -48.6327 -2.10432 31.8226 -0.289081 8.87888 TIMING: 45761000 CPU: 41190.5, 0.0089126/step Wall: 41190.5, 0.0089126/step, 10.4946 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45761000 1889.3691 10465.9831 6856.3877 81.5836 -67425.6394 -861.5732 0.0000 0.0000 21812.1266 -27181.7624 308.2382 -48993.8890 -27012.6811 310.8500 -654.0427 -645.4753 313500.1147 -14.3019 -14.4981 PRESSURE: 45761500 341.45 -20.2583 -98.6903 -20.2583 50.881 554.872 -98.6903 554.872 165.796 GPRESSURE: 45761500 329.17 -9.29259 49.8906 -105.88 213.581 326.491 -153.877 526.341 161.602 PRESSAVG: 45761500 31.1683 -9.06507 52.9178 -9.06507 -79.9444 -40.2251 52.9178 -40.2251 -9.71681 GPRESSAVG: 45761500 31.0678 -7.81944 53.8588 -9.26788 -79.2981 -40.0732 54.4324 -41.4369 -10.7689 TIMING: 45761500 CPU: 41195, 0.00886583/step Wall: 41195, 0.00886583/step, 10.4383 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45761500 1840.7991 10433.5102 6854.5273 84.3701 -67746.8886 -521.4407 0.0000 0.0000 22086.4162 -26968.7064 312.1143 -49055.1226 -26799.3266 311.2918 186.0421 234.7841 311311.1688 -19.4976 -19.6664 PRESSURE: 45762000 231.81 55.9385 214.032 55.9385 -23.6589 91.7003 214.032 91.7003 -425.777 GPRESSURE: 45762000 -5.84939 -19.2236 254.424 -21.3475 4.62706 64.68 53.3199 365.196 -198.341 PRESSAVG: 45762000 -1.49358 -78.2497 44.7007 -78.2497 -22.7671 25.529 44.7007 25.529 1.46428 GPRESSAVG: 45762000 -0.540741 -78.1644 44.2561 -75.8443 -24.4904 26.9315 44.7594 27.1424 1.17815 TIMING: 45762000 CPU: 41199.4, 0.00889795/step Wall: 41199.4, 0.00889795/step, 10.4749 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45762000 1924.2735 10310.9206 6809.6591 96.1439 -67946.3284 -414.6422 0.0000 0.0000 21813.6642 -27406.3093 308.2599 -49219.9735 -27238.3975 310.9079 -72.5420 -66.5212 310955.2600 -7.5988 -7.9510 LDB: ============= START OF LOAD BALANCING ============== 41202.2 LDB: ============== END OF LOAD BALANCING =============== 41202.2 LDB: =============== DONE WITH MIGRATION ================ 41202.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41202.6 LDB: Largest compute 130 load 0.036462 is 12.1% of average load 0.301104 LDB: Average compute 0.011356 is 3.8% of average load 0.301104 LDB: TIME 41202.6 LOAD: AVG 0.301104 MAX 0.326089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41202.6 LOAD: AVG 0.301104 MAX 0.326089 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41202.6 LOAD: AVG 0.301104 MAX 0.318962 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41202.6 LDB: =============== DONE WITH MIGRATION ================ 41202.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45762500 -202.485 134.802 50.9178 134.802 160.837 -113.813 50.9178 -113.813 281.987 GPRESSURE: 45762500 -128.651 145.551 61.8272 -109.794 56.3863 -185.685 92.808 -169.02 411.395 PRESSAVG: 45762500 45.5385 -33.9147 -23.58 -33.9147 -43.1297 -49.9815 -23.58 -49.9815 24.9179 GPRESSAVG: 45762500 44.6437 -34.1139 -24.0252 -37.5718 -40.4545 -50.4672 -24.1835 -51.6643 25.4683 TIMING: 45762500 CPU: 41203.9, 0.00895338/step Wall: 41203.9, 0.00895338/step, 10.5389 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45762500 1835.3655 10369.0151 6832.9027 86.6476 -68160.8629 -420.5138 0.0000 0.0000 22133.7911 -27323.6546 312.7838 -49457.4457 -27151.2053 309.2356 80.1132 113.0432 311603.7513 9.1089 9.8858 PRESSURE: 45763000 73.684 -15.8476 -27.484 -15.8476 -202.48 182.246 -27.484 182.246 -565.319 GPRESSURE: 45763000 -34.9354 -52.2939 45.6714 195.977 -155.376 267.844 26.5203 59.6913 -381.287 PRESSAVG: 45763000 55.6025 -32.1456 -10.6905 -32.1456 -69.3326 14.0665 -10.6905 14.0665 5.66143 GPRESSAVG: 45763000 56.4339 -33.0479 -8.15831 -33.4779 -68.921 13.3382 -11.3619 13.7511 6.28362 TIMING: 45763000 CPU: 41208.3, 0.00889984/step Wall: 41208.3, 0.00889984/step, 10.4746 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45763000 1860.6632 10312.4885 6893.3581 78.6200 -67408.4427 -815.0750 0.0000 0.0000 21847.0836 -27231.3043 308.7322 -49078.3879 -27054.8126 310.2648 -231.3714 -190.5327 311422.7010 -2.6896 -2.0678 PRESSURE: 45763500 237.514 454.87 289.134 454.87 391.713 -119.793 289.134 -119.793 -121.297 GPRESSURE: 45763500 197.617 271.364 145.536 371.13 524.892 -179.213 416.031 129.824 -183.15 PRESSAVG: 45763500 -53.7427 -2.00129 103.567 -2.00129 21.7356 -30.2505 103.567 -30.2505 -3.52779 GPRESSAVG: 45763500 -51.7454 -2.73371 104.663 -0.873226 22.8233 -30.0712 103.622 -28.3222 -5.40821 TIMING: 45763500 CPU: 41212.8, 0.00891418/step Wall: 41212.8, 0.00891418/step, 10.4903 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45763500 1825.2671 10352.9993 6835.1336 74.9475 -67690.5506 -672.4389 0.0000 0.0000 22070.5188 -27204.1232 311.8896 -49274.6420 -27024.9829 310.7301 169.3099 179.7865 310913.1023 -11.8449 -11.4434 LDB: ============= START OF LOAD BALANCING ============== 41216.5 LDB: ============== END OF LOAD BALANCING =============== 41216.5 LDB: =============== DONE WITH MIGRATION ================ 41216.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41216.9 LDB: Largest compute 2542 load 0.038902 is 12.9% of average load 0.300908 LDB: Average compute 0.011350 is 3.8% of average load 0.300908 LDB: TIME 41216.9 LOAD: AVG 0.300908 MAX 0.326965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41216.9 LOAD: AVG 0.300908 MAX 0.326965 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41216.9 LOAD: AVG 0.300908 MAX 0.318619 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41216.9 LDB: =============== DONE WITH MIGRATION ================ 41216.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45764000 332.61 76.6301 23.1552 76.6301 -674.458 -6.65065 23.1552 -6.65065 325.96 GPRESSURE: 45764000 223.013 -197.012 -74.6335 302.56 -489.348 78.1887 50.1956 -17.5622 304.382 PRESSAVG: 45764000 24.0284 -10.8291 -15.0898 -10.8291 12.823 -51.3858 -15.0898 -51.3858 -19.698 GPRESSAVG: 45764000 23.5478 -9.26684 -16.294 -12.0934 13.0866 -51.7928 -14.1716 -52.8248 -17.8668 TIMING: 45764000 CPU: 41217.3, 0.00898236/step Wall: 41217.3, 0.00898236/step, 10.5692 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45764000 1895.8678 10530.4493 6827.6343 84.7489 -67831.3082 -567.8954 0.0000 0.0000 21981.3191 -27079.1842 310.6291 -49060.5033 -26911.7198 310.5797 -5.2958 12.6821 310791.0657 5.7178 6.2559 PRESSURE: 45764500 -167.774 83.23 228.545 83.23 206.904 -2.28857 228.545 -2.28857 -254.744 GPRESSURE: 45764500 -154.249 156.983 424.345 78.2804 229.295 47.6918 -52.0493 150.868 -275.654 PRESSAVG: 45764500 -20.5423 13.7229 13.2924 13.7229 44.5653 23.9612 13.2924 23.9612 4.34962 GPRESSAVG: 45764500 -19.1579 13.855 15.3973 13.7262 45.1823 24.2786 12.2526 21.7405 1.54205 TIMING: 45764500 CPU: 41221.7, 0.00892526/step Wall: 41221.7, 0.00892526/step, 10.5008 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45764500 1899.5549 10393.3285 6884.5014 90.1622 -67835.9940 -681.6201 0.0000 0.0000 21817.9757 -27432.0914 308.3208 -49250.0671 -27263.7409 310.3779 -71.8713 -66.8691 311329.0205 9.4575 9.1888 WRITING COORDINATES TO DCD FILE AT STEP 45765000 WRITING COORDINATES TO RESTART FILE AT STEP 45765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45765000 -451.15 -63.8468 -14.6028 -63.8468 -566.536 91.7053 -14.6028 91.7053 -5.60421 GPRESSURE: 45765000 -306.493 79.2918 -29.3803 -73.1977 -610.905 71.978 -138.085 196.353 -13.8138 PRESSAVG: 45765000 16.7687 39.1123 19.7376 39.1123 34.6119 -54.2594 19.7376 -54.2594 -16.7823 GPRESSAVG: 45765000 14.6148 38.0997 18.9108 38.4993 36.5623 -53.8078 21.2977 -51.7415 -16.4964 TIMING: 45765000 CPU: 41226.3, 0.00901342/step Wall: 41226.3, 0.00901342/step, 10.6033 hours remaining, 3762.726562 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: 45765000 1916.4258 10333.5638 6904.8489 78.3818 -67852.1202 -650.8477 0.0000 0.0000 21934.3928 -27335.3547 309.9660 -49269.7475 -27164.7734 310.0450 -341.0967 -310.4039 310120.8993 11.5328 11.5602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45765000 LDB: ============= START OF LOAD BALANCING ============== 41230.9 LDB: ============== END OF LOAD BALANCING =============== 41230.9 LDB: =============== DONE WITH MIGRATION ================ 41230.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41231.3 LDB: Largest compute 280 load 0.039211 is 13.0% of average load 0.301299 LDB: Average compute 0.011366 is 3.8% of average load 0.301299 LDB: TIME 41231.3 LOAD: AVG 0.301299 MAX 0.321878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41231.3 LOAD: AVG 0.301299 MAX 0.321878 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41231.3 LOAD: AVG 0.301299 MAX 0.319223 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41231.3 LDB: =============== DONE WITH MIGRATION ================ 41231.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45765500 -457.844 125.118 -80.6836 125.118 -90.621 -150.445 -80.6836 -150.445 385.83 GPRESSURE: 45765500 -491.714 131.596 -161.468 281.051 -81.3461 -254.284 -52.5279 77.3336 369.367 PRESSAVG: 45765500 -19.907 33.912 21.864 33.912 -8.67486 34.0256 21.864 34.0256 -11.5004 GPRESSAVG: 45765500 -19.8163 32.615 20.5747 34.7858 -7.81882 34.7696 21.1309 33.0633 -11.7447 TIMING: 45765500 CPU: 41230.8, 0.00901507/step Wall: 41230.8, 0.00901507/step, 10.604 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45765500 1886.1911 10272.0742 6914.1017 76.6649 -67969.1102 -513.6071 0.0000 0.0000 22130.7573 -27202.9280 312.7409 -49333.6854 -27028.3177 309.8482 -54.2115 -67.8977 310881.9112 -13.3608 -13.1266 PRESSURE: 45766000 535.937 -156.902 -117.594 -156.902 533.127 -59.8129 -117.594 -59.8129 155.987 GPRESSURE: 45766000 595.83 -28.228 -22.316 48.0701 503.765 -73.3759 2.33209 -144.695 153.69 PRESSAVG: 45766000 27.9313 -4.46643 -55.9707 -4.46643 -25.5123 38.1688 -55.9707 38.1688 38.3279 GPRESSAVG: 45766000 29.1291 -1.68134 -56.3222 -5.66956 -26.6544 36.1011 -56.8175 38.3352 39.1696 TIMING: 45766000 CPU: 41235.3, 0.0090399/step Wall: 41235.3, 0.0090399/step, 10.6319 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45766000 1873.4123 10404.7030 6880.3416 82.7624 -67978.9813 -556.9565 0.0000 0.0000 22002.7209 -27291.9977 310.9316 -49294.7186 -27122.8638 309.8732 408.3504 417.7613 310507.0961 13.5823 13.8814 PRESSURE: 45766500 -196.316 203.227 218.663 203.227 311.054 12.8629 218.663 12.8629 780.126 GPRESSURE: 45766500 -218.375 245.674 312.211 -65.3854 340.121 -18.5777 -75.9341 203.983 834.429 PRESSAVG: 45766500 -47.8401 42.2624 40.5833 42.2624 21.2892 -5.05401 40.5833 -5.05401 -1.46504 GPRESSAVG: 45766500 -47.006 44.5359 42.438 41.4326 21.2395 -5.2295 43.1667 -5.48888 -3.59483 TIMING: 45766500 CPU: 41239.8, 0.00898205/step Wall: 41239.8, 0.00898205/step, 10.5626 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45766500 1831.0050 10412.6812 6887.1536 86.6063 -68048.9617 -421.5420 0.0000 0.0000 22037.5632 -27215.4945 311.4239 -49253.0576 -27047.5020 310.4951 298.2880 318.7250 310763.0157 -9.3386 -9.7871 LDB: ============= START OF LOAD BALANCING ============== 41245.3 LDB: ============== END OF LOAD BALANCING =============== 41245.3 LDB: =============== DONE WITH MIGRATION ================ 41245.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41245.7 LDB: Largest compute 90 load 0.038353 is 12.7% of average load 0.301318 LDB: Average compute 0.011367 is 3.8% of average load 0.301318 LDB: TIME 41245.7 LOAD: AVG 0.301318 MAX 0.322356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41245.7 LOAD: AVG 0.301318 MAX 0.322356 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41245.7 LOAD: AVG 0.301318 MAX 0.317854 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41245.7 LDB: =============== DONE WITH MIGRATION ================ 41245.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45767000 -244.191 604.945 223.357 604.945 -233.852 -127.854 223.357 -127.854 -663.074 GPRESSURE: 45767000 -239.899 603.645 294.599 547.264 -67.327 2.49975 204.111 -144.256 -730.359 PRESSAVG: 45767000 5.27811 -24.3672 9.38068 -24.3672 16.477 -3.06283 9.38068 -3.06283 -17.9344 GPRESSAVG: 45767000 5.32188 -26.5227 8.52173 -26.348 17.6589 -3.85279 10.5495 -3.21322 -18.2627 TIMING: 45767000 CPU: 41244.3, 0.00899246/step Wall: 41244.3, 0.00899246/step, 10.5736 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45767000 1892.4570 10448.5141 6887.2032 79.4141 -67439.2881 -882.5485 0.0000 0.0000 21951.5832 -27062.6651 310.2089 -49014.2483 -26899.9059 310.8669 -380.3724 -345.8618 312174.4910 1.2736 1.5727 PRESSURE: 45767500 68.5638 -463.812 641.591 -463.812 170.188 -312.156 641.591 -312.156 -5.34773 GPRESSURE: 45767500 159.707 -232.322 434.718 -302.531 200.042 -43.3029 525.485 -184.079 -61.4973 PRESSAVG: 45767500 24.4276 31.3233 -7.70496 31.3233 -24.748 -4.34762 -7.70496 -4.34762 10.7314 GPRESSAVG: 45767500 23.773 32.6623 -6.3697 30.2153 -24.3953 -3.71801 -8.03981 -5.9123 12.8217 TIMING: 45767500 CPU: 41248.7, 0.00891738/step Wall: 41248.7, 0.00891738/step, 10.4841 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45767500 1866.2042 10295.5518 6830.5614 76.6933 -67923.6298 -434.7864 0.0000 0.0000 22109.1293 -27180.2763 312.4353 -49289.4056 -27011.8199 311.0957 77.8015 99.4174 310574.8045 3.4703 4.0665 PRESSURE: 45768000 -449.609 -214.591 308.369 -214.591 113.57 122.643 308.369 122.643 43.5843 GPRESSURE: 45768000 -325.946 -306.098 413.238 -148.397 70.8181 42.1127 422.488 -175.073 26.4568 PRESSAVG: 45768000 3.48588 2.07513 34.0755 2.07513 -15.6721 -1.06903 34.0755 -1.06903 -17.5834 GPRESSAVG: 45768000 3.33891 0.461945 33.052 3.14599 -16.3348 -1.06142 34.9674 -1.00039 -16.9417 TIMING: 45768000 CPU: 41253.2, 0.00894766/step Wall: 41253.2, 0.00894766/step, 10.5185 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45768000 1868.9042 10308.7733 6852.6045 73.7402 -67846.4214 -431.8022 0.0000 0.0000 21768.7223 -27405.4790 307.6248 -49174.2013 -27236.8734 309.8998 -97.4848 -76.2236 311351.1780 -9.9232 -9.9792 PRESSURE: 45768500 47.4408 224.248 25.8083 224.248 -132.473 91.6631 25.8083 91.6631 -37.8056 GPRESSURE: 45768500 102.61 161.135 33.9131 237.571 2.6162 -9.72942 29.5402 91.9905 -133.337 PRESSAVG: 45768500 -5.65084 58.9735 90.9943 58.9735 13.54 17.2602 90.9943 17.2602 16.1935 GPRESSAVG: 45768500 -7.214 60.5136 91.9967 59.3861 13.6443 16.7262 91.7485 16.5811 15.3387 TIMING: 45768500 CPU: 41257.7, 0.009032/step Wall: 41257.7, 0.00903201/step, 10.6164 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45768500 1814.1201 10445.5485 6874.9544 81.9655 -67868.8408 -535.5914 0.0000 0.0000 21951.7749 -27236.0689 310.2116 -49187.8438 -27060.5077 310.3782 -40.9459 -9.3702 310276.6270 8.0276 7.2563 LDB: ============= START OF LOAD BALANCING ============== 41259.7 LDB: ============== END OF LOAD BALANCING =============== 41259.7 LDB: =============== DONE WITH MIGRATION ================ 41259.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41260 LDB: Largest compute 280 load 0.040676 is 13.5% of average load 0.302277 LDB: Average compute 0.011414 is 3.8% of average load 0.302277 LDB: TIME 41260 LOAD: AVG 0.302277 MAX 0.321739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41260 LOAD: AVG 0.302277 MAX 0.321739 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41260 LOAD: AVG 0.302277 MAX 0.31977 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41260 LDB: =============== DONE WITH MIGRATION ================ 41260 Info: useSync: 1 useProxySync: 0 PRESSURE: 45769000 303.946 -10.3132 -348.538 -10.3132 -469.289 22.1729 -348.538 22.1729 529.222 GPRESSURE: 45769000 342.211 122.2 -259.173 3.98651 -477.256 1.47483 -236.931 44.5763 559.124 PRESSAVG: 45769000 20.4711 24.5742 55.4439 24.5742 -6.15905 60.1262 55.4439 60.1262 22.9155 GPRESSAVG: 45769000 21.557 23.7802 54.7701 23.636 -4.51546 58.2898 54.6611 59.9356 24.1197 TIMING: 45769000 CPU: 41262.2, 0.00900074/step Wall: 41262.2, 0.00900074/step, 10.5784 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45769000 1854.1045 10369.7871 6824.1786 82.8264 -67929.5741 -592.7475 0.0000 0.0000 21962.4257 -27428.9992 310.3621 -49391.4249 -27249.2075 310.9323 121.2931 141.3600 310831.1011 12.4092 13.7204 PRESSURE: 45769500 -753.811 -434.993 -32.4551 -434.993 -425.159 79.9351 -32.4551 79.9351 121.149 GPRESSURE: 45769500 -677.657 -482.324 61.1773 -341.546 -543.872 384.667 -63.4384 89.9461 196.046 PRESSAVG: 45769500 9.22231 -0.46406 96.0924 -0.46406 -41.7494 10.5732 96.0924 10.5732 27.0958 GPRESSAVG: 45769500 10.3804 -2.29015 95.6095 0.796031 -42.0763 9.81522 97.1179 9.06313 25.852 TIMING: 45769500 CPU: 41266.7, 0.00900763/step Wall: 41266.7, 0.00900763/step, 10.5852 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45769500 1864.0664 10283.6544 6824.7294 83.5240 -67613.1816 -713.6889 0.0000 0.0000 22018.8823 -27252.0140 311.1599 -49270.8962 -27074.8071 309.4767 -352.6068 -341.8276 310912.6152 -1.8105 -1.9480 WRITING COORDINATES TO DCD FILE AT STEP 45770000 WRITING COORDINATES TO RESTART FILE AT STEP 45770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45770000 572.198 359.75 328.468 359.75 774.947 -558.475 328.468 -558.475 493.972 GPRESSURE: 45770000 589.397 162.406 438.304 462.167 670.478 -419.921 171.626 -589.865 653.04 PRESSAVG: 45770000 46.24 23.9592 47.5167 23.9592 -31.2982 -35.6367 47.5167 -35.6367 -0.876835 GPRESSAVG: 45770000 45.7599 26.0729 45.6088 24.8252 -31.6906 -33.8355 48.7834 -34.9391 -0.467109 TIMING: 45770000 CPU: 41271.2, 0.00898667/step Wall: 41271.2, 0.00898667/step, 10.5593 hours remaining, 3762.726562 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: 45770000 1856.9254 10230.1354 6798.6036 90.2535 -67931.8387 -430.9308 0.0000 0.0000 21945.3834 -27441.4683 310.1213 -49386.8516 -27264.1214 310.2641 613.7053 637.6381 310239.7773 4.6883 4.5341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45770000 LDB: ============= START OF LOAD BALANCING ============== 41274.1 LDB: ============== END OF LOAD BALANCING =============== 41274.1 LDB: =============== DONE WITH MIGRATION ================ 41274.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41274.4 LDB: Largest compute 280 load 0.040403 is 13.4% of average load 0.301033 LDB: Average compute 0.011364 is 3.8% of average load 0.301033 LDB: TIME 41274.4 LOAD: AVG 0.301033 MAX 0.328079 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41274.4 LOAD: AVG 0.301033 MAX 0.328079 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41274.4 LOAD: AVG 0.301033 MAX 0.319 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41274.4 LDB: =============== DONE WITH MIGRATION ================ 41274.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45770500 231.026 41.1227 521.507 41.1227 459.579 107.738 521.507 107.738 -125.723 GPRESSURE: 45770500 184.823 161.621 390.929 103.138 454.085 129.634 626.251 67.4786 -50.8986 PRESSAVG: 45770500 -15.8288 -1.69987 48.1209 -1.69987 46.3545 67.3356 48.1209 67.3356 -6.12658 GPRESSAVG: 45770500 -16.1171 -2.81238 48.8979 -0.0636395 46.2324 64.7669 46.1188 67.291 -5.45511 TIMING: 45770500 CPU: 41275.7, 0.00901044/step Wall: 41275.7, 0.00901044/step, 10.586 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45770500 1849.6750 10112.4286 6851.7787 89.9987 -67924.1469 -532.3327 0.0000 0.0000 21914.5438 -27638.0548 309.6855 -49552.5986 -27458.5291 308.1289 188.2940 196.0033 311594.8402 8.1330 8.2201 PRESSURE: 45771000 -157.907 -17.7541 -187.149 -17.7541 471.864 9.96668 -187.149 9.96668 419.698 GPRESSURE: 45771000 -75.7916 97.568 -214.592 70.8072 498.554 22.9012 -6.39879 -36.6698 281.969 PRESSAVG: 45771000 -30.471 42.0688 88.2851 42.0688 16.316 27.266 88.2851 27.266 20.5941 GPRESSAVG: 45771000 -30.1317 42.9012 85.4113 42.1427 16.8228 27.7298 89.8209 25.929 19.9072 TIMING: 45771000 CPU: 41280.2, 0.00892683/step Wall: 41280.2, 0.00892683/step, 10.4865 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45771000 1833.1398 10225.5796 6875.1463 83.8369 -67792.8209 -575.4858 0.0000 0.0000 21959.4739 -27391.1302 310.3204 -49350.6041 -27219.1136 308.9252 244.5519 234.9105 310818.2852 2.1464 2.1994 PRESSURE: 45771500 643.037 242.565 -117.539 242.565 366.819 -156.834 -117.539 -156.834 463.06 GPRESSURE: 45771500 578.993 88.3845 42.687 310.429 417.845 -170.145 -91.561 -240.059 552.861 PRESSAVG: 45771500 -68.4967 29.1074 4.87062 29.1074 -0.0494411 -8.31786 4.87062 -8.31786 -5.55048 GPRESSAVG: 45771500 -69.2756 28.9813 8.55738 27.1203 -0.325233 -9.21842 3.04734 -9.86706 -7.01365 TIMING: 45771500 CPU: 41284.7, 0.00900981/step Wall: 41284.7, 0.00900981/step, 10.5828 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45771500 1883.9009 10345.8907 6836.8868 82.9116 -68195.0411 -431.0327 0.0000 0.0000 21777.9531 -27698.5308 307.7553 -49476.4839 -27533.4292 308.7457 490.9722 516.5665 310576.6620 -24.6989 -25.5381 LDB: ============= START OF LOAD BALANCING ============== 41288.4 LDB: ============== END OF LOAD BALANCING =============== 41288.4 LDB: =============== DONE WITH MIGRATION ================ 41288.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41288.8 LDB: Largest compute 280 load 0.038199 is 12.7% of average load 0.301872 LDB: Average compute 0.011376 is 3.8% of average load 0.301872 LDB: TIME 41288.8 LOAD: AVG 0.301872 MAX 0.327808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41288.8 LOAD: AVG 0.301872 MAX 0.327808 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41288.8 LOAD: AVG 0.301872 MAX 0.319629 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41288.8 LDB: =============== DONE WITH MIGRATION ================ 41288.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45772000 -355.386 196.565 313.413 196.565 -58.5604 251.277 313.413 251.277 -167.631 GPRESSURE: 45772000 -258.174 83.8096 392.922 278.562 -124.217 300.075 36.0554 -21.9095 -190.932 PRESSAVG: 45772000 -118.412 -12.4973 47.0609 -12.4973 100.414 -18.2711 47.0609 -18.2711 -26.3266 GPRESSAVG: 45772000 -116.787 -13.2354 45.6437 -13.363 99.584 -18.1018 47.8388 -17.2324 -25.7031 TIMING: 45772000 CPU: 41289.2, 0.00900034/step Wall: 41289.2, 0.00900034/step, 10.5704 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45772000 1819.9810 10318.8593 6786.7071 81.9539 -67639.6452 -726.7049 0.0000 0.0000 21957.5384 -27401.3104 310.2931 -49358.8488 -27228.3320 308.9541 -193.8593 -191.1077 311633.1873 -14.7751 -14.3022 PRESSURE: 45772500 -123.239 -201.08 313.83 -201.08 380.555 228.874 313.83 228.874 -140.653 GPRESSURE: 45772500 -196.737 -265.86 225.494 -28.3084 299.846 220.516 431.597 129.847 72.7742 PRESSAVG: 45772500 -4.33425 5.28155 67.608 5.28155 52.1073 40.5999 67.608 40.5999 -11.341 GPRESSAVG: 45772500 -3.1435 7.54363 67.5815 5.19744 51.8462 41.5152 68.2015 39.1368 -10.5707 TIMING: 45772500 CPU: 41293.7, 0.00898075/step Wall: 41293.7, 0.00898075/step, 10.5461 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45772500 1862.9430 10399.3380 6872.7818 74.5246 -67610.3625 -806.4131 0.0000 0.0000 22028.0937 -27179.0946 311.2901 -49207.1883 -27004.7646 310.3182 38.8873 58.6278 310812.5441 12.1440 12.7107 PRESSURE: 45773000 49.8794 151.018 30.4487 151.018 245.451 99.1316 30.4487 99.1316 -274.327 GPRESSURE: 45773000 133.933 161.315 -356.964 169.576 282.25 153.182 142.999 -96.1248 -328.732 PRESSAVG: 45773000 0.291497 25.3719 60.789 25.3719 6.4528 2.96874 60.789 2.96874 23.9733 GPRESSAVG: 45773000 -1.26681 24.8373 58.8367 27.3341 7.01674 3.61545 60.807 4.07102 23.1735 TIMING: 45773000 CPU: 41298.1, 0.00892467/step Wall: 41298.1, 0.00892467/step, 10.479 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45773000 1904.6431 10348.8331 6844.7516 79.1756 -67873.8625 -608.3503 0.0000 0.0000 22014.3346 -27290.4749 311.0957 -49304.8095 -27119.8624 310.2270 7.0011 29.1505 310768.6090 10.2392 9.6412 LDB: ============= START OF LOAD BALANCING ============== 41302.8 LDB: ============== END OF LOAD BALANCING =============== 41302.8 LDB: =============== DONE WITH MIGRATION ================ 41302.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41303.1 LDB: Largest compute 280 load 0.042352 is 14.1% of average load 0.300145 LDB: Average compute 0.011354 is 3.8% of average load 0.300145 LDB: TIME 41303.1 LOAD: AVG 0.300145 MAX 0.323295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41303.1 LOAD: AVG 0.300145 MAX 0.323295 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41303.1 LOAD: AVG 0.300145 MAX 0.317513 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41303.1 LDB: =============== DONE WITH MIGRATION ================ 41303.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45773500 336.689 63.2395 186.116 63.2395 699.502 -152.465 186.116 -152.465 1022.74 GPRESSURE: 45773500 337.597 45.3279 329.564 47.4834 739.447 -160.757 218.564 -227.064 1005.84 PRESSAVG: 45773500 -52.7221 -30.3674 17.9024 -30.3674 -8.75447 -47.283 17.9024 -47.283 1.83503 GPRESSAVG: 45773500 -51.5065 -29.9961 17.8237 -29.9702 -10.8277 -48.2574 19.0116 -50.1993 2.33031 TIMING: 45773500 CPU: 41302.6, 0.00892135/step Wall: 41302.6, 0.00892135/step, 10.4739 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45773500 1818.3087 10199.2853 6845.1670 79.6726 -67825.5000 -441.8523 0.0000 0.0000 21806.8217 -27518.0971 308.1632 -49324.9188 -27347.0461 310.0810 686.3095 694.2962 310074.6409 -19.8805 -20.0013 PRESSURE: 45774000 -49.0427 -70.826 -292.438 -70.826 -758.784 7.97589 -292.438 7.97589 -601.772 GPRESSURE: 45774000 77.5244 -160.175 -308.509 135.168 -769.91 -51.3956 -232.319 4.67113 -623.173 PRESSAVG: 45774000 44.4909 -21.1656 -34.5521 -21.1656 28.5184 -61.7381 -34.5521 -61.7381 7.54481 GPRESSAVG: 45774000 43.1219 -20.0672 -34.8609 -19.9043 28.3787 -62.3453 -34.8629 -60.3099 9.21991 TIMING: 45774000 CPU: 41307.1, 0.00892028/step Wall: 41307.1, 0.00892028/step, 10.4714 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45774000 1889.4097 10475.8436 6872.3442 77.4491 -67954.7315 -692.7428 0.0000 0.0000 21802.1274 -27530.3003 308.0969 -49332.4277 -27362.7591 309.4333 -469.8661 -438.5193 309175.3752 26.8514 26.9068 PRESSURE: 45774500 242.505 -250.509 89.1991 -250.509 196.962 81.666 89.1991 81.666 723.945 GPRESSURE: 45774500 197.109 -296.912 119.633 -249.376 207.991 -57.318 -26.6444 -29.4998 769.264 PRESSAVG: 45774500 13.5802 -31.596 -42.895 -31.596 -18.7818 -48.7696 -42.895 -48.7696 -1.76033 GPRESSAVG: 45774500 12.1039 -31.597 -41.6383 -31.7367 -19.6398 -49.2941 -45.2878 -48.6974 -1.05481 TIMING: 45774500 CPU: 41311.5, 0.00894808/step Wall: 41311.5, 0.00894808/step, 10.5028 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45774500 1886.9565 10338.1074 6861.6926 82.9265 -68063.6379 -397.5635 0.0000 0.0000 21694.2290 -27597.2894 306.5721 -49291.5184 -27429.7107 309.1412 387.8039 391.4545 309248.9475 -2.3207 -2.8636 LDB: ============= START OF LOAD BALANCING ============== 41317.1 LDB: ============== END OF LOAD BALANCING =============== 41317.1 LDB: =============== DONE WITH MIGRATION ================ 41317.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41317.4 LDB: Largest compute 137 load 0.043380 is 14.4% of average load 0.301988 LDB: Average compute 0.011393 is 3.8% of average load 0.301988 LDB: TIME 41317.4 LOAD: AVG 0.301988 MAX 0.326165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41317.4 LOAD: AVG 0.301988 MAX 0.326165 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41317.4 LOAD: AVG 0.301988 MAX 0.320077 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41317.4 LDB: =============== DONE WITH MIGRATION ================ 41317.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45775000 WRITING COORDINATES TO RESTART FILE AT STEP 45775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45775000 -140.688 -3.21944 -6.42486 -3.21944 -174.193 300.755 -6.42486 300.755 403.897 GPRESSURE: 45775000 -96.9274 192.693 -155.534 7.36123 -169.746 280.466 44.4616 249.969 381.387 PRESSAVG: 45775000 15.1315 -38.2824 42.4596 -38.2824 24.7116 -11.7272 42.4596 -11.7272 33.2096 GPRESSAVG: 45775000 14.8438 -38.1773 41.31 -38.9142 25.9674 -9.70549 43.1771 -14.4766 31.8815 TIMING: 45775000 CPU: 41316, 0.00898876/step Wall: 41316, 0.00898876/step, 10.5493 hours remaining, 3762.726562 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: 45775000 1798.3014 10304.6370 6874.7923 87.9179 -67806.1147 -616.1976 0.0000 0.0000 22013.9369 -27342.7268 311.0901 -49356.6637 -27166.3081 309.1444 29.6721 38.2376 310506.1264 24.3509 24.2309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45775000 PRESSURE: 45775500 -35.818 241.423 306.581 241.423 -191.919 131.389 306.581 131.389 168.525 GPRESSURE: 45775500 -82.2735 279.761 242.929 383.29 -191.524 141.552 336.671 172.787 269.209 PRESSAVG: 45775500 -57.2756 -46.649 -25.1525 -46.649 39.1069 -57.1614 -25.1525 -57.1614 9.85555 GPRESSAVG: 45775500 -58.8052 -48.1736 -25.8152 -47.8478 40.7372 -56.0981 -25.8013 -57.0462 8.16792 TIMING: 45775500 CPU: 41320.5, 0.00897371/step Wall: 41320.5, 0.00897371/step, 10.5304 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45775500 1872.3241 10349.7216 6898.5023 79.9105 -67503.2070 -718.6480 0.0000 0.0000 21827.1536 -27194.2428 308.4505 -49021.3965 -27025.3782 310.0004 -19.7375 -1.5297 310953.8630 -2.7711 -3.3000 PRESSURE: 45776000 -393.152 -101.901 -44.5948 -101.901 -689.801 -371.688 -44.5948 -371.688 -670.623 GPRESSURE: 45776000 -424.337 -42.8182 -1.07923 -96.7009 -674.043 -299.075 -236.766 -147.409 -589.557 PRESSAVG: 45776000 35.1348 -35.702 -13.7762 -35.702 12.3424 -5.74173 -13.7762 -5.74173 -12.5855 GPRESSAVG: 45776000 34.9132 -35.2512 -11.6264 -34.9556 10.9576 -3.77751 -14.5809 -4.51182 -10.8205 TIMING: 45776000 CPU: 41325, 0.00896414/step Wall: 41325, 0.00896414/step, 10.5179 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45776000 1848.1277 10317.2888 6873.9331 74.8838 -67619.6459 -783.7669 0.0000 0.0000 21847.4159 -27441.7636 308.7369 -49289.1795 -27262.3714 310.2309 -584.5252 -562.6458 310729.6641 11.6306 11.6834 PRESSURE: 45776500 186.849 171.557 385.531 171.557 -130.569 120.939 385.531 120.939 -74.0522 GPRESSURE: 45776500 310.77 190.996 383.507 190.165 -176.502 -69.2091 547.954 -15.6951 -108.852 PRESSAVG: 45776500 -17.1536 -2.67008 25.7096 -2.67008 77.6118 -1.95598 25.7096 -1.95598 15.4924 GPRESSAVG: 45776500 -17.3557 -1.38659 23.9435 -3.55418 78.5464 -3.31049 27.9246 -0.530522 14.397 TIMING: 45776500 CPU: 41329.5, 0.00897914/step Wall: 41329.5, 0.00897914/step, 10.5343 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45776500 1868.5802 10374.3838 6888.4380 90.3294 -67840.0194 -688.3391 0.0000 0.0000 22025.6170 -27281.0101 311.2551 -49306.6270 -27108.2348 309.6681 -5.9240 8.4720 309567.9574 25.3169 25.1959 LDB: ============= START OF LOAD BALANCING ============== 41331.4 LDB: ============== END OF LOAD BALANCING =============== 41331.4 LDB: =============== DONE WITH MIGRATION ================ 41331.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41331.8 LDB: Largest compute 280 load 0.037638 is 12.4% of average load 0.303320 LDB: Average compute 0.011427 is 3.8% of average load 0.303320 LDB: TIME 41331.8 LOAD: AVG 0.30332 MAX 0.326522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41331.8 LOAD: AVG 0.30332 MAX 0.326522 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41331.8 LOAD: AVG 0.30332 MAX 0.320906 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41331.8 LDB: =============== DONE WITH MIGRATION ================ 41331.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45777000 197.399 -355.069 42.9656 -355.069 -164.496 172.488 42.9656 172.488 809.554 GPRESSURE: 45777000 56.8245 -270.899 -180.321 -225.111 40.9917 49.0959 115.551 319.271 732.559 PRESSAVG: 45777000 -15.3622 -2.53272 79.8567 -2.53272 -26.8026 -17.6666 79.8567 -17.6666 -1.99713 GPRESSAVG: 45777000 -15.6864 -1.04477 80.9597 -3.34608 -26.9445 -18.2447 82.0513 -17.527 -2.37312 TIMING: 45777000 CPU: 41334, 0.00894688/step Wall: 41334, 0.00894688/step, 10.4952 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45777000 1843.7341 10313.2390 6891.4878 90.1524 -67883.7912 -388.0193 0.0000 0.0000 22055.8741 -27077.3229 311.6827 -49133.1971 -26898.4020 310.0062 280.8191 276.7916 312111.9944 -14.7206 -15.0014 PRESSURE: 45777500 -924.98 -54.2458 -242.552 -54.2458 35.076 152.797 -242.552 152.797 463.719 GPRESSURE: 45777500 -808.311 -156.922 -141.813 -167.047 35.2384 205.988 -168.322 169.473 406.841 PRESSAVG: 45777500 -10.4448 -4.24625 35.5656 -4.24625 55.7633 -34.3436 35.5656 -34.3436 5.33977 GPRESSAVG: 45777500 -11.6507 -5.20717 36.3579 -5.39881 56.4461 -34.8951 36.2112 -34.1752 5.86792 TIMING: 45777500 CPU: 41338.5, 0.00897378/step Wall: 41338.5, 0.00897378/step, 10.5255 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45777500 1919.2943 10437.0873 6882.7982 74.4308 -67721.0379 -644.7070 0.0000 0.0000 22073.2136 -26978.9207 311.9277 -49052.1342 -26804.3833 311.9160 -142.0616 -122.0770 310687.4810 16.8861 16.8878 PRESSURE: 45778000 0.0242211 -78.6341 223.106 -78.6341 230.317 135.576 223.106 135.576 542.013 GPRESSURE: 45778000 7.73416 -154.84 153.254 24.2948 380.966 123.766 -107.611 78.6708 546.941 PRESSAVG: 45778000 18.902 12.6549 58.2065 12.6549 -61.3573 -57.7964 58.2065 -57.7964 59.7715 GPRESSAVG: 45778000 20.2937 15.2501 57.637 11.7707 -61.9553 -57.2664 59.8172 -61.3887 60.0165 TIMING: 45778000 CPU: 41342.9, 0.00894243/step Wall: 41342.9, 0.00894243/step, 10.4875 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45778000 1826.8457 10312.3805 6860.4136 81.3563 -67777.9796 -551.2515 0.0000 0.0000 22041.9006 -27206.3343 311.4852 -49248.2349 -27034.7610 310.8691 257.4512 311.8802 310728.6017 5.7721 6.1183 LDB: ============= START OF LOAD BALANCING ============== 41345.8 LDB: ============== END OF LOAD BALANCING =============== 41345.8 LDB: =============== DONE WITH MIGRATION ================ 41345.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41346.1 LDB: Largest compute 280 load 0.039039 is 13.0% of average load 0.300720 LDB: Average compute 0.011377 is 3.8% of average load 0.300720 LDB: TIME 41346.1 LOAD: AVG 0.30072 MAX 0.325772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41346.1 LOAD: AVG 0.30072 MAX 0.325772 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41346.1 LOAD: AVG 0.30072 MAX 0.317912 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41346.1 LDB: =============== DONE WITH MIGRATION ================ 41346.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45778500 394.691 184.239 -161.025 184.239 89.8569 191.398 -161.025 191.398 580.172 GPRESSURE: 45778500 346.544 102.866 -120.256 138.555 209.728 255.651 -114.21 320.52 455.106 PRESSAVG: 45778500 48.2693 6.58158 -3.96212 6.58158 37.8653 -57.0002 -3.96212 -57.0002 -1.16913 GPRESSAVG: 45778500 49.7399 4.67217 -6.35438 9.15311 36.6778 -57.6584 -2.6091 -56.5365 -1.99264 TIMING: 45778500 CPU: 41347.4, 0.00895034/step Wall: 41347.4, 0.00895034/step, 10.4955 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45778500 1861.8273 10308.6212 6893.0053 84.3445 -67759.8938 -577.8376 0.0000 0.0000 21883.9805 -27305.9525 309.2536 -49189.9331 -27145.3965 309.2239 354.9069 337.1260 309966.3642 28.3218 28.1417 PRESSURE: 45779000 397.413 105.465 285.184 105.465 -85.5447 46.6179 285.184 46.6179 72.5616 GPRESSURE: 45779000 252.747 22.6663 297.936 269.319 107.659 172.111 187.997 -111.139 142.385 PRESSAVG: 45779000 22.3163 22.6908 -4.66073 22.6908 13.0609 -21.5422 -4.66073 -21.5422 1.9538 GPRESSAVG: 45779000 19.3544 25.16 -2.68534 22.5842 16.2341 -20.2641 -6.11962 -19.6506 0.944114 TIMING: 45779000 CPU: 41351.8, 0.00887891/step Wall: 41351.8, 0.00887891/step, 10.4105 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45779000 1851.8913 10369.6223 6932.7403 80.9992 -67826.4075 -648.2208 0.0000 0.0000 21926.5832 -27312.7920 309.8556 -49239.3752 -27141.0183 308.9065 128.1433 167.5971 310434.9840 12.4437 12.1775 PRESSURE: 45779500 244.803 154.165 64.816 154.165 -111.803 61.7929 64.816 61.7929 239.963 GPRESSURE: 45779500 296.525 129.405 11.5613 105.018 -84.3859 218.226 216.978 163.116 206.066 PRESSAVG: 45779500 26.7953 39.8436 113.724 39.8436 -53.6527 54.3941 113.724 54.3941 3.55463 GPRESSAVG: 45779500 25.1786 36.9028 115.017 38.4152 -54.0797 55.0833 112.145 54.7454 3.31611 TIMING: 45779500 CPU: 41356.3, 0.008865/step Wall: 41356.3, 0.008865/step, 10.393 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45779500 1881.7121 10278.6545 6885.4178 79.4112 -67680.9631 -673.0588 0.0000 0.0000 22068.9659 -27159.8603 311.8677 -49228.8262 -26980.7359 310.1040 124.3207 139.4018 311086.8091 -7.7676 -8.5283 LDB: ============= START OF LOAD BALANCING ============== 41360 LDB: ============== END OF LOAD BALANCING =============== 41360 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41360 LDB: ============= START OF LOAD BALANCING ============== 41360.4 LDB: Largest compute 280 load 0.037156 is 12.3% of average load 0.301015 LDB: Average compute 0.011359 is 3.8% of average load 0.301015 LDB: TIME 41360.4 LOAD: AVG 0.301015 MAX 0.334815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41360.4 LOAD: AVG 0.301015 MAX 0.334815 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41360.4 LOAD: AVG 0.301015 MAX 0.319075 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41360.4 LDB: =============== DONE WITH MIGRATION ================ 41360.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45780000 WRITING COORDINATES TO RESTART FILE AT STEP 45780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45780000 416.851 -232.989 332.462 -232.989 32.7122 -15.8162 332.462 -15.8162 229.74 GPRESSURE: 45780000 287.628 -178.301 281.942 -124.642 203.916 26.2974 319.641 -186.079 215.439 PRESSAVG: 45780000 -13.1939 29.4221 35.5822 29.4221 15.0054 38.257 35.5822 38.257 -27.2998 GPRESSAVG: 45780000 -14.1525 29.2372 35.2131 29.2317 13.7546 36.4893 36.5754 39.3792 -27.0611 TIMING: 45780000 CPU: 41360.7, 0.00894865/step Wall: 41360.7, 0.00894865/step, 10.4898 hours remaining, 3762.726562 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: 45780000 1859.0117 10360.5684 6893.9465 79.5580 -67818.6473 -645.1269 0.0000 0.0000 21972.7679 -27297.9216 310.5083 -49270.6895 -27138.1188 310.8791 226.4344 235.6611 310030.5380 -8.4961 -9.1530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45780000 PRESSURE: 45780500 -784.341 75.2064 -183.455 75.2064 -403.821 -29.4014 -183.455 -29.4014 877.883 GPRESSURE: 45780500 -662.978 79.054 -135.314 -96.7941 -232.264 -233.898 -63.0601 -48.8066 673.028 PRESSAVG: 45780500 20.3403 -32.7268 -2.73317 -32.7268 -14.1384 34.6034 -2.73317 34.6034 29.8431 GPRESSAVG: 45780500 20.2797 -32.6246 -3.76875 -33.2181 -14.04 34.9018 -3.54099 35.8052 29.3614 TIMING: 45780500 CPU: 41365.2, 0.00889716/step Wall: 41365.2, 0.00889716/step, 10.4282 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45780500 1905.1090 10353.0744 6849.0644 73.3301 -67510.6425 -707.1767 0.0000 0.0000 22013.6192 -27023.6222 311.0856 -49037.2414 -26855.7070 310.6712 -103.4261 -74.0713 310682.2246 12.0150 11.8671 PRESSURE: 45781000 846.809 124.643 257.904 124.643 573.996 131.777 257.904 131.777 348.89 GPRESSURE: 45781000 897.889 257.113 183.462 263.259 655.241 175.623 282.949 119.915 271.875 PRESSAVG: 45781000 75.7097 10.6652 34.7555 10.6652 -63.3114 -23.9553 34.7555 -23.9553 2.84232 GPRESSAVG: 45781000 75.962 13.7229 34.3289 10.7294 -64.6941 -22.7211 35.0343 -23.8629 4.13628 TIMING: 45781000 CPU: 41369.6, 0.00884023/step Wall: 41369.6, 0.00884023/step, 10.3603 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45781000 1870.8871 10304.9443 6884.1369 86.0798 -67992.1020 -383.2367 0.0000 0.0000 21963.0337 -27266.2569 310.3707 -49229.2906 -27101.1122 311.4787 589.8983 608.3349 310433.6722 5.0802 5.1347 LDB: ============= START OF LOAD BALANCING ============== 41374.2 LDB: ============== END OF LOAD BALANCING =============== 41374.2 LDB: =============== DONE WITH MIGRATION ================ 41374.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41374.6 LDB: Largest compute 112 load 0.037219 is 12.4% of average load 0.301182 LDB: Average compute 0.011358 is 3.8% of average load 0.301182 LDB: TIME 41374.6 LOAD: AVG 0.301182 MAX 0.331284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41374.6 LOAD: AVG 0.301182 MAX 0.331284 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41374.6 LOAD: AVG 0.301182 MAX 0.318899 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41374.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 41374.6 PRESSURE: 45781500 64.3696 275.221 -312.706 275.221 827.331 211.947 -312.706 211.947 536.597 GPRESSURE: 45781500 157.591 267.217 -160.757 149.861 757.802 38.3567 70.8356 105.37 580.097 PRESSAVG: 45781500 -16.1264 -4.54408 8.00417 -4.54408 11.677 53.8777 8.00417 53.8777 -13.6108 GPRESSAVG: 45781500 -14.7915 -7.78742 9.77963 -4.60066 11.0114 52.9649 8.14084 53.9479 -14.4825 TIMING: 45781500 CPU: 41374.1, 0.00893577/step Wall: 41374.1, 0.00893577/step, 10.471 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45781500 1920.2477 10361.9970 6917.9487 82.2576 -68022.9695 -419.8863 0.0000 0.0000 21959.1191 -27201.2855 310.3154 -49160.4046 -27035.1659 310.6153 476.0991 498.4967 309763.9129 -6.0201 -6.0875 PRESSURE: 45782000 -277.375 432.667 196.393 432.667 -521.911 125.674 196.393 125.674 -686.648 GPRESSURE: 45782000 -398.832 330.739 101.55 374.368 -623.9 5.50038 340.805 -237.606 -417.581 PRESSAVG: 45782000 -39.9834 17.9065 80.6495 17.9065 27.0692 33.3649 80.6495 33.3649 20.4316 GPRESSAVG: 45782000 -38.7144 20.2169 80.8452 17.373 27.8615 34.1838 79.6016 33.9038 21.1296 TIMING: 45782000 CPU: 41378.5, 0.00887963/step Wall: 41378.5, 0.00887963/step, 10.404 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45782000 1891.4307 10376.8640 6897.5965 80.9060 -67452.2216 -880.2154 0.0000 0.0000 22261.8574 -26823.7824 314.5935 -49085.6398 -26641.5017 311.1304 -495.3114 -480.1046 311043.4534 2.5058 3.4256 PRESSURE: 45782500 205.7 486.794 293.095 486.794 305.449 887.526 293.095 887.526 419.873 GPRESSURE: 45782500 225.299 444.33 236.874 489.918 376.796 873.095 409.541 720.57 392.603 PRESSAVG: 45782500 -48.229 49.5332 52.4031 49.5332 47.2457 50.0124 52.4031 50.0124 -11.9115 GPRESSAVG: 45782500 -46.5986 48.8839 52.8244 49.3993 44.0049 49.8571 53.2462 51.9329 -13.5655 TIMING: 45782500 CPU: 41383, 0.00891409/step Wall: 41383, 0.00891409/step, 10.4431 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45782500 1905.5000 10414.3164 6867.7306 86.7704 -67565.0016 -718.1164 0.0000 0.0000 21959.9867 -27048.8139 310.3277 -49008.8006 -26881.6508 311.7883 310.3406 331.5658 310335.4236 -4.2982 -5.3864 LDB: ============= START OF LOAD BALANCING ============== 41388.5 LDB: ============== END OF LOAD BALANCING =============== 41388.5 LDB: =============== DONE WITH MIGRATION ================ 41388.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41388.8 LDB: Largest compute 137 load 0.038533 is 12.7% of average load 0.302522 LDB: Average compute 0.011381 is 3.8% of average load 0.302522 LDB: TIME 41388.8 LOAD: AVG 0.302522 MAX 0.324684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41388.9 LOAD: AVG 0.302522 MAX 0.324684 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41388.9 LOAD: AVG 0.302522 MAX 0.320529 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41388.9 LDB: =============== DONE WITH MIGRATION ================ 41388.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45783000 -323.887 -172.787 62.5817 -172.787 218.158 -315.795 62.5817 -315.795 -298.799 GPRESSURE: 45783000 -266.824 -140.575 214.807 53.4431 92.621 -291.354 179.78 -220.974 -157.426 PRESSAVG: 45783000 -44.9788 -10.0024 80.1697 -10.0024 34.5754 60.2623 80.1697 60.2623 31.0857 GPRESSAVG: 45783000 -45.0691 -10.0951 81.1366 -8.50725 34.2278 62.288 80.5094 61.3174 31.0436 TIMING: 45783000 CPU: 41387.4, 0.00893894/step Wall: 41387.4, 0.00893894/step, 10.471 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45783000 1942.6500 10403.1401 6893.2987 76.9980 -67732.8965 -696.8924 0.0000 0.0000 21886.8637 -27226.8385 309.2943 -49113.7021 -27064.5914 311.2272 -134.8428 -110.5430 311200.7173 6.8941 6.7341 PRESSURE: 45783500 -95.5336 -84.3135 46.1571 -84.3135 -314.049 59.7898 46.1571 59.7898 -541.472 GPRESSURE: 45783500 -20.6066 42.5133 -33.4299 -168.741 -284.778 32.0257 -75.323 93.0631 -624.44 PRESSAVG: 45783500 -44.6771 22.0788 30.2011 22.0788 55.8826 13.8473 30.2011 13.8473 -14.5006 GPRESSAVG: 45783500 -44.2446 20.4313 28.401 21.8437 56.7656 14.4808 30.2417 9.86593 -13.2 TIMING: 45783500 CPU: 41391.9, 0.00893434/step Wall: 41391.9, 0.00893434/step, 10.4643 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45783500 1881.8315 10346.0814 6929.6535 84.4634 -67969.2039 -686.8914 0.0000 0.0000 21819.5454 -27594.5200 308.3430 -49414.0654 -27424.5190 309.1675 -317.0181 -309.9416 309982.3216 -1.0983 -0.2263 PRESSURE: 45784000 -687.682 -343.098 -34.257 -343.098 -246.638 101.99 -34.257 101.99 -355.611 GPRESSURE: 45784000 -625.33 -422.786 -110.738 -273.521 -241.943 210.429 234.744 377.549 -313.495 PRESSAVG: 45784000 -35.2194 -41.9367 9.371 -41.9367 39.4087 81.4573 9.371 81.4573 -28.3139 GPRESSAVG: 45784000 -34.8214 -40.6344 9.90923 -41.7813 38.119 81.2746 9.02828 82.3558 -26.5662 TIMING: 45784000 CPU: 41396.4, 0.0089679/step Wall: 41396.4, 0.0089679/step, 10.5024 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45784000 1853.8535 10234.2543 6862.9857 75.1516 -67737.3702 -733.2061 0.0000 0.0000 21948.9205 -27495.4107 310.1713 -49444.3312 -27322.1873 308.7293 -429.9771 -393.5893 311987.4714 -8.0416 -7.7562 PRESSURE: 45784500 -601.425 -81.8287 -61.8203 -81.8287 -735.475 215.509 -61.8203 215.509 -345.979 GPRESSURE: 45784500 -531.301 58.0698 -76.2205 -234.661 -733.62 226.978 -45.9616 108.085 -306.039 PRESSAVG: 45784500 -5.38024 16.2002 -10.3298 16.2002 0.41215 71.1136 -10.3298 71.1136 -1.58163 GPRESSAVG: 45784500 -5.66313 15.3456 -10.0906 15.9483 -0.553536 72.5046 -8.76997 70.1993 -2.24222 TIMING: 45784500 CPU: 41400.9, 0.00891645/step Wall: 41400.9, 0.00891645/step, 10.4409 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45784500 1878.1394 10307.8839 6905.1679 81.2367 -67858.8049 -623.3266 0.0000 0.0000 21969.3815 -27340.3222 310.4604 -49309.7036 -27165.8310 310.0297 -560.9597 -523.6533 312530.2372 -2.1832 -2.8196 LDB: ============= START OF LOAD BALANCING ============== 41402.8 LDB: ============== END OF LOAD BALANCING =============== 41402.8 LDB: =============== DONE WITH MIGRATION ================ 41402.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41403.2 LDB: Largest compute 280 load 0.038536 is 12.8% of average load 0.300469 LDB: Average compute 0.011321 is 3.8% of average load 0.300469 LDB: TIME 41403.2 LOAD: AVG 0.300469 MAX 0.326396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41403.2 LOAD: AVG 0.300469 MAX 0.326396 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41403.2 LOAD: AVG 0.300469 MAX 0.317987 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41403.2 LDB: =============== DONE WITH MIGRATION ================ 41403.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45785000 WRITING COORDINATES TO RESTART FILE AT STEP 45785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45785000 -305.816 192.525 -422.639 192.525 -162.376 194.093 -422.639 194.093 -564.815 GPRESSURE: 45785000 -302.668 169.124 -370.59 151.788 -118.95 135.72 -351.682 116.7 -551.697 PRESSAVG: 45785000 72.6037 99.6781 -67.6777 99.6781 -25.2863 68.7897 -67.6777 68.7897 -7.10867 GPRESSAVG: 45785000 71.2718 100.282 -67.8752 99.6264 -25.8899 68.9651 -69.4125 69.8741 -7.13649 TIMING: 45785000 CPU: 41405.3, 0.00889892/step Wall: 41405.3, 0.00889892/step, 10.4192 hours remaining, 3762.726562 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: 45785000 1900.1405 10354.9525 6877.3329 88.1066 -67995.0087 -534.6493 0.0000 0.0000 22139.6432 -27169.4822 312.8665 -49309.1254 -26997.7824 310.6299 -344.3359 -324.4380 310665.6105 13.4029 12.7485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45785000 PRESSURE: 45785500 -125.8 215.438 128.586 215.438 -849.548 -367.089 128.586 -367.089 -65.2487 GPRESSURE: 45785500 -164.631 209.138 52.4411 293.674 -671.083 -364.892 3.68359 -387.153 -147.312 PRESSAVG: 45785500 9.15228 55.8405 12.8727 55.8405 -5.55107 46.0017 12.8727 46.0017 8.74308 GPRESSAVG: 45785500 9.37171 58.9682 13.4772 54.515 -4.81125 46.8144 12.3203 46.223 7.88283 TIMING: 45785500 CPU: 41409.8, 0.00890996/step Wall: 41409.8, 0.00890996/step, 10.4308 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45785500 1864.7888 10265.7785 6933.6260 107.4242 -67905.9986 -618.5105 0.0000 0.0000 21987.1316 -27365.7600 310.7113 -49352.8916 -27188.6701 310.4525 -346.8658 -327.6752 310621.1898 4.1148 4.1478 PRESSURE: 45786000 599.151 -71.2775 -256.608 -71.2775 1052.03 -200.401 -256.608 -200.401 150.262 GPRESSURE: 45786000 564.862 246.038 -329.033 -127.953 1119.74 32.2885 4.41147 -304.293 133.62 PRESSAVG: 45786000 75.3731 2.50692 65.0012 2.50692 -50.4843 32.3669 65.0012 32.3669 -6.67466 GPRESSAVG: 45786000 75.2544 0.802426 66.3376 4.47224 -50.2364 33.3647 64.6222 31.5072 -5.28553 TIMING: 45786000 CPU: 41414.2, 0.00894794/step Wall: 41414.2, 0.00894794/step, 10.4741 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45786000 1903.8893 10371.6323 6917.4418 79.5530 -67628.8152 -680.0943 0.0000 0.0000 21893.1133 -27143.2799 309.3826 -49036.3932 -26968.1304 310.0383 600.4811 606.0741 310178.1644 6.0714 6.5775 LDB: ============= START OF LOAD BALANCING ============== 41417.1 LDB: ============== END OF LOAD BALANCING =============== 41417.1 LDB: =============== DONE WITH MIGRATION ================ 41417.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41417.4 LDB: Largest compute 101 load 0.038274 is 12.7% of average load 0.301100 LDB: Average compute 0.011381 is 3.8% of average load 0.301100 LDB: TIME 41417.4 LOAD: AVG 0.3011 MAX 0.336606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41417.4 LOAD: AVG 0.3011 MAX 0.336606 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41417.4 LOAD: AVG 0.3011 MAX 0.318855 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41417.4 LDB: =============== DONE WITH MIGRATION ================ 41417.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45786500 24.5278 10.1877 432.495 10.1877 -336.094 -292.59 432.495 -292.59 -94.274 GPRESSURE: 45786500 40.4264 123.633 560.911 -58.2777 -160.613 -379.935 401.594 -366.628 -264.027 PRESSAVG: 45786500 0.800023 12.9256 41.4046 12.9256 3.71483 -39.2238 41.4046 -39.2238 20.9671 GPRESSAVG: 45786500 1.6765 11.4848 41.8948 13.8408 3.32176 -40.0773 41.0075 -38.6527 18.9873 TIMING: 45786500 CPU: 41418.7, 0.00896831/step Wall: 41418.7, 0.00896831/step, 10.4967 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45786500 1887.0126 10286.8815 6879.1226 80.2950 -67705.6456 -550.1498 0.0000 0.0000 22038.0180 -27084.4657 311.4304 -49122.4837 -26914.7107 311.8476 -135.2799 -128.0714 310745.3028 8.4940 7.9952 PRESSURE: 45787000 -487.938 199.331 -169.661 199.331 235.139 -35.9484 -169.661 -35.9484 -204.202 GPRESSURE: 45787000 -425.99 46.6181 -231.11 262.599 252.107 -73.6221 -217.05 37.4438 -224.819 PRESSAVG: 45787000 47.9509 -31.3905 82.88 -31.3905 -0.82827 3.52261 82.88 3.52261 -12.7585 GPRESSAVG: 45787000 47.222 -31.9667 83.2693 -32.6176 0.363608 2.94612 82.7726 4.89977 -10.7633 TIMING: 45787000 CPU: 41423.2, 0.00894484/step Wall: 41423.2, 0.00894484/step, 10.468 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45787000 1843.4475 10365.9336 6900.3383 71.6167 -67855.4394 -542.7886 0.0000 0.0000 21897.9031 -27318.9887 309.4503 -49216.8918 -27142.8270 310.8237 -152.3338 -132.9008 310619.5415 11.4547 12.2741 PRESSURE: 45787500 -10.7681 -409.729 -26.9735 -409.729 -224.543 -33.9004 -26.9735 -33.9004 -293.49 GPRESSURE: 45787500 -119.898 -455.792 -90.0525 -485.943 -176.13 38.2001 0.970786 -18.7651 -227.384 PRESSAVG: 45787500 -30.4052 -53.8546 -34.3852 -53.8546 51.991 -10.4739 -34.3852 -10.4739 1.4169 GPRESSAVG: 45787500 -30.2852 -54.7897 -34.9083 -53.454 50.7195 -9.60967 -34.8786 -12.2425 2.11224 TIMING: 45787500 CPU: 41427.7, 0.00893277/step Wall: 41427.7, 0.00893277/step, 10.4526 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45787500 1933.2950 10328.8992 6974.6542 91.2182 -67762.0873 -641.9631 0.0000 0.0000 21944.6294 -27131.3546 310.1106 -49075.9839 -26963.4172 310.1628 -176.2671 -174.4707 310632.3469 7.6676 7.5155 LDB: ============= START OF LOAD BALANCING ============== 41431.4 LDB: ============== END OF LOAD BALANCING =============== 41431.4 LDB: =============== DONE WITH MIGRATION ================ 41431.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41431.8 LDB: Largest compute 280 load 0.041106 is 13.7% of average load 0.300380 LDB: Average compute 0.011371 is 3.8% of average load 0.300380 LDB: TIME 41431.8 LOAD: AVG 0.30038 MAX 0.328794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41431.8 LOAD: AVG 0.30038 MAX 0.328794 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41431.8 LOAD: AVG 0.30038 MAX 0.317968 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41431.8 LDB: =============== DONE WITH MIGRATION ================ 41431.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45788000 -455.697 -110.705 379.832 -110.705 -439.813 -122.651 379.832 -122.651 -343.412 GPRESSURE: 45788000 -410.775 -61.6406 120.406 -108.476 -414.061 75.8463 424.369 -164.125 -415.083 PRESSAVG: 45788000 51.2878 -38.5425 -67.968 -38.5425 -49.5153 -24.9577 -67.968 -24.9577 -16.7723 GPRESSAVG: 45788000 52.4317 -38.8275 -64.9063 -39.1654 -48.1589 -25.7527 -69.613 -24.9707 -18.2761 TIMING: 45788000 CPU: 41432.2, 0.00901561/step Wall: 41432.2, 0.0090156/step, 10.5483 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45788000 1927.2749 10360.1907 6936.0422 80.4741 -67658.2779 -654.3909 0.0000 0.0000 21936.3648 -27072.3221 309.9938 -49008.6869 -26912.2633 309.8683 -412.9740 -413.3062 312039.4754 -5.0000 -4.6678 PRESSURE: 45788500 17.9654 37.3076 -114.871 37.3076 300.217 -246.987 -114.871 -246.987 -775.418 GPRESSURE: 45788500 -54.0218 144.706 2.80912 133.647 257.51 -280.625 -86.1038 -293.608 -647.567 PRESSAVG: 45788500 31.2081 7.70835 34.2453 7.70835 -24.9818 -14.8212 34.2453 -14.8212 -22.0902 GPRESSAVG: 45788500 29.356 9.07209 33.0749 5.9236 -26.1552 -14.3117 36.2327 -15.5203 -21.3029 TIMING: 45788500 CPU: 41436.7, 0.00900102/step Wall: 41436.7, 0.00900102/step, 10.5299 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45788500 1859.4561 10354.8357 6882.9036 76.5312 -67737.5744 -696.3867 0.0000 0.0000 22044.8343 -27215.4002 311.5267 -49260.2345 -27041.3842 310.5795 -152.4117 -148.0263 310481.7707 -5.2880 -6.0340 PRESSURE: 45789000 444.766 -58.7039 -130.078 -58.7039 126.677 -65.7936 -130.078 -65.7936 -437.505 GPRESSURE: 45789000 365.362 -272.096 -77.0164 -60.4617 201.042 -173.366 -105.818 125.423 -378.993 PRESSAVG: 45789000 -75.4417 6.21237 26.5519 6.21237 39.0933 -19.184 26.5519 -19.184 13.8003 GPRESSAVG: 45789000 -77.9324 6.54575 26.1174 7.50007 36.3078 -21.0984 28.0316 -15.8671 14.8577 TIMING: 45789000 CPU: 41441.2, 0.00901604/step Wall: 41441.2, 0.00901604/step, 10.5463 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45789000 1867.9239 10319.6501 6838.6310 76.7992 -67708.6031 -678.0966 0.0000 0.0000 22047.8927 -27235.8028 311.5699 -49283.6955 -27061.4069 310.0739 44.6462 62.4702 310326.6482 -7.5161 -8.9223 LDB: ============= START OF LOAD BALANCING ============== 41445.8 LDB: ============== END OF LOAD BALANCING =============== 41445.8 LDB: =============== DONE WITH MIGRATION ================ 41445.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41446.2 LDB: Largest compute 113 load 0.038673 is 12.8% of average load 0.302400 LDB: Average compute 0.011426 is 3.8% of average load 0.302400 LDB: TIME 41446.2 LOAD: AVG 0.3024 MAX 0.329581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.73 MB LDB: TIME 41446.2 LOAD: AVG 0.3024 MAX 0.329581 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: TIME 41446.2 LOAD: AVG 0.3024 MAX 0.319065 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.73 MB LDB: ============== END OF LOAD BALANCING =============== 41446.2 LDB: =============== DONE WITH MIGRATION ================ 41446.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45789500 -241.818 -297.372 78.381 -297.372 229.078 203.024 78.381 203.024 -63.1053 GPRESSURE: 45789500 -125.922 -27.1455 -49.9808 -442.764 242.409 267.057 149.154 -154.061 -79.0255 PRESSAVG: 45789500 -16.3752 -67.3241 1.95831 -67.3241 111.702 -18.9815 1.95831 -18.9815 37.067 GPRESSAVG: 45789500 -14.9437 -67.851 3.48453 -68.1173 110.966 -17.9491 1.69678 -19.3181 37.5138 TIMING: 45789500 CPU: 41445.7, 0.00899617/step Wall: 41445.7, 0.00899617/step, 10.5218 hours remaining, 3762.726562 MB of memory in use. ENERGY: 45789500 1863.7247 10318.7212 6862.5934 89.9597 -67635.5134 -601.9566 0.0000 0.0000 22084.6838 -27017.7871 312.0898 -49102.4710 -26844.7950 310.9637 -25.2818 12.4871 310685.9703 44.1314 44.5120 PRESSURE: 45790000 -534.485 232.829 -84.7403 232.829 100.192 110.619 -84.7403 110.619 -478.615 GPRESSURE: 45790000 -493.963 134.48 -52.5863 299.153 56.0314 142.72 -55.4418 96.9899 -425.799 PRESSAVG: 45790000 5.69188 51.2151 -1.76326 51.2151 9.13144 18.6987 -1.76326 18.6987 -2.60505 GPRESSAVG: 45790000 6.33208 49.6113 -2.53846 49.634 11.0098 19.4807 -3.61321 19.6432 -1.33863 TIMING: 45790000 CPU: 41450.1, 0.00894749/step Wall: 41450.1, 0.00894749/step, 10.4636 hours remaining, 3762.855469 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: 45790000 1878.3717 10514.4058 6867.4313 74.7705 -67618.3719 -728.9965 0.0000 0.0000 22073.0869 -26939.3023 311.9259 -49012.3891 -26760.5241 310.8743 -304.3029 -287.9104 311177.5082 4.0728 5.3344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45790000 WRITING COORDINATES TO DCD FILE AT STEP 45790000 WRITING COORDINATES TO RESTART FILE AT STEP 45790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45790500 -353.226 -215.054 33.9109 -215.054 -227.605 43.3309 33.9109 43.3309 -346.944 GPRESSURE: 45790500 -464.211 -116.998 65.2909 -113.394 -150.183 -5.29246 29.847 -20.7701 -282.187 PRESSAVG: 45790500 47.9524 62.0262 -7.65992 62.0262 -21.0741 14.4237 -7.65992 14.4237 -4.50174 GPRESSAVG: 45790500 47.8681 62.2168 -6.89427 60.532 -20.8698 14.1076 -5.01593 16.7757 -2.42367 TIMING: 45790500 CPU: 41454.7, 0.00906782/step Wall: 41454.7, 0.00906781/step, 10.603 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45790500 1873.9069 10422.2156 6870.5127 87.4350 -67752.1966 -747.4526 0.0000 0.0000 21944.2318 -27301.3471 310.1050 -49245.5789 -27131.2620 310.2629 -309.2582 -298.8604 310785.2588 7.4589 8.1915 LDB: ============= START OF LOAD BALANCING ============== 41460.2 LDB: ============== END OF LOAD BALANCING =============== 41460.2 LDB: =============== DONE WITH MIGRATION ================ 41460.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41460.6 LDB: Largest compute 280 load 0.037348 is 12.4% of average load 0.301317 LDB: Average compute 0.011379 is 3.8% of average load 0.301317 LDB: TIME 41460.6 LOAD: AVG 0.301317 MAX 0.325194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41460.6 LOAD: AVG 0.301317 MAX 0.325194 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41460.6 LOAD: AVG 0.301317 MAX 0.319334 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41460.6 LDB: =============== DONE WITH MIGRATION ================ 41460.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45791000 -257.131 -65.7848 153.495 -65.7848 -312.3 263.451 153.495 263.451 234.37 GPRESSURE: 45791000 -203.806 -95.6652 200.481 -105.621 -248.513 114.442 235.978 332.609 146.238 PRESSAVG: 45791000 57.308 11.7462 -60.8773 11.7462 -18.818 57.3344 -60.8773 57.3344 -33.7754 GPRESSAVG: 45791000 56.377 10.6123 -62.5585 12.2126 -19.7662 58.119 -59.2091 57.0174 -34.7072 TIMING: 45791000 CPU: 41459.2, 0.00900748/step Wall: 41459.2, 0.00900749/step, 10.5313 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45791000 1932.3657 10365.1434 6877.6636 90.0641 -67719.6256 -669.2271 0.0000 0.0000 21990.1237 -27133.4923 310.7535 -49123.6159 -26964.1452 309.7343 -111.6870 -102.0269 311097.4779 1.5715 0.6346 PRESSURE: 45791500 -188.888 -43.9387 21.6958 -43.9387 -117.536 -169.347 21.6958 -169.347 130.489 GPRESSURE: 45791500 -112.696 26.886 43.4272 -179.783 -16.6662 -145.249 116.512 -128.951 -0.905642 PRESSAVG: 45791500 60.1762 6.41588 -19.5624 6.41588 12.4754 23.1484 -19.5624 23.1484 -4.41375 GPRESSAVG: 45791500 58.5887 9.96156 -18.7312 5.32689 13.263 23.6818 -21.1247 21.8593 -3.80226 TIMING: 45791500 CPU: 41463.7, 0.00894917/step Wall: 41463.7, 0.00894917/step, 10.4618 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45791500 1833.2410 10441.7875 6903.8941 78.9614 -67706.3379 -731.4774 0.0000 0.0000 22241.3988 -26938.5325 314.3044 -49179.9312 -26763.7954 311.7667 -58.6451 -43.4227 311042.7746 22.7460 22.6831 PRESSURE: 45792000 37.1573 135.15 29.1735 135.15 755.988 -273.766 29.1735 -273.766 209.756 GPRESSURE: 45792000 128.477 59.1567 -123.652 156.04 748.701 -282.078 71.4121 -252.219 165.851 PRESSAVG: 45792000 30.3769 36.4234 -56.8693 36.4234 -33.6987 14.3037 -56.8693 14.3037 -16.0638 GPRESSAVG: 45792000 29.5574 36.1195 -56.8827 38.5354 -33.4676 15.967 -59.3886 13.4316 -16.7339 TIMING: 45792000 CPU: 41468.1, 0.00897722/step Wall: 41468.1, 0.00897722/step, 10.4934 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45792000 1887.9384 10488.6023 6911.7205 91.5111 -67820.3090 -533.5563 0.0000 0.0000 21947.4177 -27026.6753 310.1500 -48974.0930 -26861.7983 311.0395 334.3004 347.6761 309349.8868 -6.4619 -6.8814 PRESSURE: 45792500 -412.507 191.254 69.2676 191.254 -561.497 10.199 69.2676 10.199 167.619 GPRESSURE: 45792500 -369.347 87.2903 114.521 123.385 -451.696 46.7496 -36.7808 42.7017 58.4246 PRESSAVG: 45792500 17.1782 -20.4681 -146.602 -20.4681 -58.5684 -7.32924 -146.602 -7.32924 29.2813 GPRESSAVG: 45792500 17.0816 -20.6794 -144.427 -20.5893 -57.7632 -7.07134 -145.825 -6.62766 29.5304 TIMING: 45792500 CPU: 41472.6, 0.00896676/step Wall: 41472.6, 0.00896676/step, 10.4799 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45792500 1794.3881 10481.6621 6882.5300 79.6918 -67814.4114 -703.7701 0.0000 0.0000 21903.5631 -27376.3465 309.5303 -49279.9095 -27198.2312 310.8596 -268.7953 -254.2059 311325.4873 -4.0363 -3.7170 LDB: ============= START OF LOAD BALANCING ============== 41474.6 LDB: ============== END OF LOAD BALANCING =============== 41474.6 LDB: =============== DONE WITH MIGRATION ================ 41474.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41474.9 LDB: Largest compute 2547 load 0.040552 is 13.5% of average load 0.301117 LDB: Average compute 0.011374 is 3.8% of average load 0.301117 LDB: TIME 41474.9 LOAD: AVG 0.301117 MAX 0.32477 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41474.9 LOAD: AVG 0.301117 MAX 0.32477 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41474.9 LOAD: AVG 0.301117 MAX 0.318458 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41474.9 LDB: =============== DONE WITH MIGRATION ================ 41474.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45793000 -221.743 139.113 -142.437 139.113 -463.6 -227.315 -142.437 -227.315 85.9316 GPRESSURE: 45793000 -206.214 66.6355 -90.532 -30.9143 -273.548 -122.169 -70.1821 -201.979 -56.8923 PRESSAVG: 45793000 61.3641 -14.9064 -78.5434 -14.9064 -4.85181 -40.6476 -78.5434 -40.6476 34.7496 GPRESSAVG: 45793000 59.9555 -16.323 -80.3588 -14.648 -5.64964 -41.9719 -78.3619 -42.797 33.5346 TIMING: 45793000 CPU: 41477.1, 0.00894362/step Wall: 41477.1, 0.00894362/step, 10.4516 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45793000 1836.5142 10370.6688 6890.2829 75.4145 -68101.2898 -485.9903 0.0000 0.0000 22072.0549 -27342.3449 311.9114 -49414.3998 -27165.9365 309.6481 -199.8036 -178.8850 310333.1732 30.4206 29.2802 PRESSURE: 45793500 -259.749 -282.049 -103.339 -282.049 -199.647 -155.056 -103.339 -155.056 239.702 GPRESSURE: 45793500 -387.429 -393.1 -99.6362 -129.538 -123.873 -17.9033 -274.368 -268.353 329.425 PRESSAVG: 45793500 -1.26342 -68.6468 -93.6996 -68.6468 -62.0495 -32.0176 -93.6996 -32.0176 36.4231 GPRESSAVG: 45793500 -1.16861 -69.616 -94.8636 -68.1969 -62.5734 -32.6498 -93.2105 -30.8225 35.1315 TIMING: 45793500 CPU: 41481.6, 0.00896871/step Wall: 41481.6, 0.00896871/step, 10.4797 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45793500 1843.2126 10410.6985 6859.4023 80.1233 -67870.6503 -602.0959 0.0000 0.0000 21901.8636 -27377.4458 309.5063 -49279.3094 -27205.3974 309.7787 -73.2314 -60.6257 310691.4900 -8.9633 -9.5368 PRESSURE: 45794000 -792.727 -28.7566 43.1436 -28.7566 -1442.1 -0.760326 43.1436 -0.760326 -333.238 GPRESSURE: 45794000 -745.461 79.9994 175.181 -78.3927 -1333.35 182.234 -9.78116 225.111 -421.726 PRESSAVG: 45794000 -11.0803 22.5962 -21.3541 22.5962 -4.58377 35.0134 -21.3541 35.0134 -7.84287 GPRESSAVG: 45794000 -11.213 21.7682 -20.7112 21.1719 -3.88915 34.8788 -23.9977 35.2474 -7.82158 TIMING: 45794000 CPU: 41486.1, 0.00900659/step Wall: 41486.1, 0.00900659/step, 10.5227 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45794000 1904.8674 10372.8775 6941.8284 69.8819 -67447.1639 -954.9995 0.0000 0.0000 21779.2972 -27333.4111 307.7742 -49112.7082 -27170.5957 309.9549 -856.0207 -833.5112 311569.5314 -7.8357 -7.6412 LDB: ============= START OF LOAD BALANCING ============== 41488.9 LDB: ============== END OF LOAD BALANCING =============== 41488.9 LDB: =============== DONE WITH MIGRATION ================ 41488.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41489.3 LDB: Largest compute 280 load 0.039127 is 13.0% of average load 0.301633 LDB: Average compute 0.011378 is 3.8% of average load 0.301633 LDB: TIME 41489.3 LOAD: AVG 0.301633 MAX 0.326232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41489.3 LOAD: AVG 0.301633 MAX 0.326232 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41489.3 LOAD: AVG 0.301633 MAX 0.318581 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41489.3 LDB: =============== DONE WITH MIGRATION ================ 41489.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45794500 239.814 -43.3707 350.199 -43.3707 428.072 -7.12651 350.199 -7.12651 379.582 GPRESSURE: 45794500 258.622 -95.9471 281.224 -93.0613 510.345 -73.8347 139.116 -24.7762 331.971 PRESSAVG: 45794500 42.9759 9.79155 38.1665 9.79155 -54.5053 -13.0682 38.1665 -13.0682 8.94874 GPRESSAVG: 45794500 43.2629 7.63004 36.8109 9.88703 -53.5113 -15.444 39.315 -13.585 9.12365 TIMING: 45794500 CPU: 41490.6, 0.00893363/step Wall: 41490.6, 0.00893363/step, 10.4362 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45794500 1910.5884 10375.2241 6854.8447 87.3792 -67919.3024 -404.9862 0.0000 0.0000 21762.5471 -27333.7051 307.5375 -49096.2522 -27168.6525 309.2616 349.1563 366.9794 311293.4298 -0.8602 -0.3749 WRITING COORDINATES TO DCD FILE AT STEP 45795000 WRITING COORDINATES TO RESTART FILE AT STEP 45795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45795000 219.104 322.365 -65.2708 322.365 -138.478 210.633 -65.2708 210.633 -458.291 GPRESSURE: 45795000 238.149 205.467 -68.7098 222.068 -166.158 176.969 51.3725 213.575 -427.555 PRESSAVG: 45795000 33.0579 -22.6034 -2.06751 -22.6034 -14.9372 -16.5696 -2.06751 -16.5696 15.6764 GPRESSAVG: 45795000 34.1994 -24.5939 -0.349608 -21.4773 -15.6078 -16.0995 -1.89685 -16.2505 15.4439 TIMING: 45795000 CPU: 41495.1, 0.00903371/step Wall: 41495.1, 0.00903371/step, 10.5519 hours remaining, 3762.855469 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: 45795000 1888.3956 10371.2530 6881.7002 78.3339 -67862.5188 -557.9400 0.0000 0.0000 21865.7356 -27335.0405 308.9958 -49200.7761 -27168.1917 309.6974 -125.8881 -118.5213 310136.2086 11.2657 11.3452 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45795000 PRESSURE: 45795500 -27.1226 195.006 -238.974 195.006 -93.2086 -28.9374 -238.974 -28.9374 -450.772 GPRESSURE: 45795500 140.148 52.85 -188.531 191.795 -328.442 -111.363 -174.587 -153.357 -367.656 PRESSAVG: 45795500 22.0145 1.96846 -22.9843 1.96846 -29.7936 -24.0972 -22.9843 -24.0972 17.7928 GPRESSAVG: 45795500 22.2427 1.59772 -22.9075 3.99718 -29.8051 -23.9369 -22.6532 -25.1876 18.9998 TIMING: 45795500 CPU: 41499.6, 0.00900624/step Wall: 41499.6, 0.00900624/step, 10.5185 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45795500 1832.9688 10308.0513 6901.8832 85.2122 -67805.2455 -636.5019 0.0000 0.0000 21991.9063 -27321.7256 310.7787 -49313.6319 -27155.8136 309.1482 -190.3676 -185.3169 311399.1835 3.3379 3.8125 LDB: ============= START OF LOAD BALANCING ============== 41503.3 LDB: ============== END OF LOAD BALANCING =============== 41503.3 LDB: =============== DONE WITH MIGRATION ================ 41503.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41503.7 LDB: Largest compute 130 load 0.038808 is 12.9% of average load 0.301853 LDB: Average compute 0.011374 is 3.8% of average load 0.301853 LDB: TIME 41503.7 LOAD: AVG 0.301853 MAX 0.329832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41503.7 LOAD: AVG 0.301853 MAX 0.329832 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41503.7 LOAD: AVG 0.301853 MAX 0.319404 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41503.7 LDB: =============== DONE WITH MIGRATION ================ 41503.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45796000 -727.737 100.94 310.59 100.94 -58.8232 87.3075 310.59 87.3075 -635.587 GPRESSURE: 45796000 -627.962 193.74 275.054 118.32 -198.79 2.1713 248.683 -41.7082 -486.698 PRESSAVG: 45796000 7.32139 -25.0935 -31.7062 -25.0935 -50.4324 40.8467 -31.7062 40.8467 7.60466 GPRESSAVG: 45796000 8.28633 -25.5691 -32.6901 -26.2315 -48.737 40.2661 -32.7545 40.8692 6.45261 TIMING: 45796000 CPU: 41504.1, 0.00902332/step Wall: 41504.1, 0.00902332/step, 10.5372 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45796000 1874.3140 10467.1596 6861.4480 101.6932 -67558.4156 -842.0360 0.0000 0.0000 21911.3215 -27184.5153 309.6399 -49095.8367 -27013.3286 309.9773 -474.0491 -437.8169 311278.9938 -11.8354 -11.3327 PRESSURE: 45796500 130.498 293.378 -221.731 293.378 -283.789 -15.0491 -221.731 -15.0491 -187.238 GPRESSURE: 45796500 90.8531 238.237 -453.097 173.239 -357.891 -136.941 20.4737 48.1584 -68.3393 PRESSAVG: 45796500 -22.2967 -23.8121 -39.4625 -23.8121 18.0373 17.6282 -39.4625 17.6282 19.4592 GPRESSAVG: 45796500 -21.5995 -26.4761 -39.8829 -24.3495 17.257 18.7741 -38.2393 15.5235 20.9618 TIMING: 45796500 CPU: 41508.6, 0.00898517/step Wall: 41508.6, 0.00898517/step, 10.4914 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45796500 1847.7515 10330.3711 6874.4604 77.2230 -67637.7932 -605.1232 0.0000 0.0000 22059.6669 -27053.4435 311.7363 -49113.1104 -26881.7029 310.6667 -113.5096 -111.7923 311256.9685 5.0666 5.5398 PRESSURE: 45797000 206.842 7.10514 -86.8711 7.10514 138.23 263.766 -86.8711 263.766 250.907 GPRESSURE: 45797000 421.47 75.2608 -114.534 56.0915 222.155 172.447 24.7795 -83.7881 43.0542 PRESSAVG: 45797000 -3.61442 -62.9788 -68.9798 -62.9788 -14.6262 22.6272 -68.9798 22.6272 42.738 GPRESSAVG: 45797000 -4.13996 -63.9207 -67.0487 -63.3606 -12.541 19.7414 -72.18 24.272 42.2463 TIMING: 45797000 CPU: 41513.1, 0.0089504/step Wall: 41513.1, 0.0089504/step, 10.4496 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45797000 1876.8163 10270.7135 6829.0336 91.8036 -67912.7020 -404.7004 0.0000 0.0000 21938.2823 -27310.7530 310.0209 -49249.0354 -27141.6096 310.5625 198.6596 228.8933 311944.7812 8.1658 8.5218 LDB: ============= START OF LOAD BALANCING ============== 41517.7 LDB: ============== END OF LOAD BALANCING =============== 41517.7 LDB: =============== DONE WITH MIGRATION ================ 41517.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41518 LDB: Largest compute 280 load 0.038606 is 12.8% of average load 0.300769 LDB: Average compute 0.011350 is 3.8% of average load 0.300769 LDB: TIME 41518 LOAD: AVG 0.300769 MAX 0.32985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41518 LOAD: AVG 0.300769 MAX 0.32985 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41518 LOAD: AVG 0.300769 MAX 0.318564 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41518 LDB: =============== DONE WITH MIGRATION ================ 41518 Info: useSync: 1 useProxySync: 0 PRESSURE: 45797500 -612.7 -77.8887 -121.123 -77.8887 -85.0035 -166.386 -121.123 -166.386 -990.803 GPRESSURE: 45797500 -447.761 -86.394 -12.2655 359.147 -217.551 -122.29 -227.131 -272.445 -870.364 PRESSAVG: 45797500 -2.34478 -32.4972 -2.83068 -32.4972 -32.0188 -69.487 -2.83068 -69.487 -6.75853 GPRESSAVG: 45797500 -4.81915 -31.479 -1.53942 -35.091 -32.8868 -70.2992 -2.28392 -69.6133 -5.27613 TIMING: 45797500 CPU: 41517.5, 0.0089643/step Wall: 41517.5, 0.0089643/step, 10.4646 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45797500 1861.5151 10280.3389 6882.5813 100.3089 -67459.1278 -740.3369 0.0000 0.0000 21920.5304 -27154.1901 309.7701 -49074.7205 -26975.6316 310.1454 -562.8352 -511.8919 311887.7071 -13.7074 -14.3274 PRESSURE: 45798000 -100.835 111.39 -81.2863 111.39 710.456 -327.051 -81.2863 -327.051 276.224 GPRESSURE: 45798000 81.8316 -34.0066 -167.153 2.44181 573.424 -431.954 -38.561 -213.919 307.933 PRESSAVG: 45798000 -40.1054 -27.8254 -12.6129 -27.8254 33.8078 5.77222 -12.6129 5.77222 -16.2642 GPRESSAVG: 45798000 -38.3146 -26.8929 -14.7178 -28.6858 35.7993 3.80536 -14.0993 7.71206 -17.0729 TIMING: 45798000 CPU: 41522, 0.00892078/step Wall: 41522, 0.00892078/step, 10.4125 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45798000 1939.3141 10377.5397 6880.7174 76.5957 -68129.1474 -354.0926 0.0000 0.0000 21870.8042 -27338.2689 309.0674 -49209.0731 -27179.2794 309.0502 295.2816 321.0632 310003.5220 -7.5206 -6.5294 PRESSURE: 45798500 -454.535 -159.652 533.977 -159.652 249.347 28.7128 533.977 28.7128 -4.37827 GPRESSURE: 45798500 -422.429 -365.755 496.619 -386.283 249.535 -88.5486 305.241 138.741 18.9831 PRESSAVG: 45798500 -27.9253 15.998 34.7428 15.998 -23.6438 -21.4327 34.7428 -21.4327 21.0841 GPRESSAVG: 45798500 -28.2441 15.99 34.7377 15.4641 -24.8976 -18.5931 35.3447 -22.1968 20.2722 TIMING: 45798500 CPU: 41526.5, 0.00891464/step Wall: 41526.5, 0.00891464/step, 10.4041 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45798500 1879.8218 10215.2170 6830.8767 81.8952 -68055.7013 -288.1180 0.0000 0.0000 21902.0293 -27433.9792 309.5086 -49336.0085 -27266.0384 309.4457 -69.8555 -51.3037 311812.3195 -10.1617 -10.9565 LDB: ============= START OF LOAD BALANCING ============== 41532 LDB: ============== END OF LOAD BALANCING =============== 41532 LDB: =============== DONE WITH MIGRATION ================ 41532 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41532.3 LDB: Largest compute 280 load 0.041572 is 13.8% of average load 0.301491 LDB: Average compute 0.011360 is 3.8% of average load 0.301491 LDB: TIME 41532.3 LOAD: AVG 0.301491 MAX 0.333315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41532.3 LOAD: AVG 0.301491 MAX 0.333315 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41532.3 LOAD: AVG 0.301491 MAX 0.319009 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41532.3 LDB: =============== DONE WITH MIGRATION ================ 41532.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45799000 241.093 53.5637 -359.307 53.5637 742.772 332.841 -359.307 332.841 342.125 GPRESSURE: 45799000 361.147 83.6606 -320.83 64.5891 647.425 391.773 -123.172 338.101 374.367 PRESSAVG: 45799000 -45.8771 -19.5956 -82.5525 -19.5956 2.19051 -0.0637723 -82.5525 -0.0637723 6.16539 GPRESSAVG: 45799000 -46.7851 -18.3221 -83.1735 -19.1746 1.33622 0.0149495 -83.438 -2.83734 8.23387 TIMING: 45799000 CPU: 41530.9, 0.00895596/step Wall: 41530.9, 0.00895596/step, 10.4511 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45799000 1858.1765 10271.6707 6931.2578 79.9949 -67735.1652 -638.9848 0.0000 0.0000 22142.1928 -27090.8572 312.9025 -49233.0500 -26921.1643 311.1259 441.9966 460.9795 310466.6598 -12.5071 -12.4050 PRESSURE: 45799500 -343.521 -59.3187 236.979 -59.3187 -263.915 -181.535 236.979 -181.535 -156.048 GPRESSURE: 45799500 -296.683 -3.85434 178.779 -127.974 -129.229 -56.8654 55.3401 -197.411 -264.015 PRESSAVG: 45799500 -46.5803 31.3186 -6.41991 31.3186 20.0123 -28.8548 -6.41991 -28.8548 -10.8394 GPRESSAVG: 45799500 -46.1907 31.2177 -5.96573 31.4588 17.6541 -29.6784 -4.59569 -30.5622 -11.8997 TIMING: 45799500 CPU: 41535.4, 0.00890354/step Wall: 41535.4, 0.00890354/step, 10.3887 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45799500 1838.3572 10335.4105 6912.3676 87.3940 -67963.7351 -509.8928 0.0000 0.0000 22206.6400 -27093.4586 313.8132 -49300.0986 -26919.4701 311.8580 -254.4947 -229.9759 312079.4083 -12.4691 -13.4788 WRITING COORDINATES TO DCD FILE AT STEP 45800000 WRITING COORDINATES TO RESTART FILE AT STEP 45800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45800000 -284.441 69.1528 -131.747 69.1528 149.187 -39.3789 -131.747 -39.3789 -196.545 GPRESSURE: 45800000 -178.723 213.422 -98.9325 156.746 46.5384 -73.5946 -75.5427 -17.2066 -157.118 PRESSAVG: 45800000 -50.7462 6.51606 -21.3005 6.51606 43.6808 -27.0854 -21.3005 -27.0854 4.12982 GPRESSAVG: 45800000 -53.9648 4.81948 -22.6395 8.01537 45.1129 -25.5284 -21.6106 -26.497 4.64153 TIMING: 45800000 CPU: 41539.8, 0.00890749/step Wall: 41539.8, 0.00890749/step, 10.3921 hours remaining, 3762.855469 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: 45800000 1842.5370 10314.8108 6884.2561 80.1162 -67838.7513 -542.2583 0.0000 0.0000 22078.9397 -27180.3499 312.0086 -49259.2896 -27012.9698 310.7088 -110.5994 -96.4343 311040.6095 -0.9785 -1.4035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45800000 PRESSURE: 45800500 146.064 25.598 529.739 25.598 -420.175 176.983 529.739 176.983 -661.887 GPRESSURE: 45800500 48.3461 66.7391 498.067 23.8988 -413.135 19.8899 436.931 263.527 -568.464 PRESSAVG: 45800500 -5.46746 -6.82015 -77.0731 -6.82015 -64.8084 8.09972 -77.0731 8.09972 -35.2483 GPRESSAVG: 45800500 -6.78328 -7.0338 -75.2174 -5.89119 -64.8612 7.30951 -78.19 9.61875 -36.2932 TIMING: 45800500 CPU: 41544.3, 0.00890155/step Wall: 41544.3, 0.00890155/step, 10.3839 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45800500 1974.5366 10402.9555 6854.7835 88.6734 -67759.7895 -714.0297 0.0000 0.0000 21903.2273 -27249.6429 309.5256 -49152.8702 -27067.1880 310.4775 -311.9994 -311.0845 310509.0353 -35.1747 -35.9792 LDB: ============= START OF LOAD BALANCING ============== 41546.2 LDB: ============== END OF LOAD BALANCING =============== 41546.2 LDB: =============== DONE WITH MIGRATION ================ 41546.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41546.6 LDB: Largest compute 280 load 0.038775 is 12.8% of average load 0.302610 LDB: Average compute 0.011361 is 3.8% of average load 0.302610 LDB: TIME 41546.6 LOAD: AVG 0.30261 MAX 0.324458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41546.6 LOAD: AVG 0.30261 MAX 0.324458 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41546.6 LOAD: AVG 0.30261 MAX 0.320184 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41546.6 LDB: =============== DONE WITH MIGRATION ================ 41546.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45801000 -111.385 -20.4354 -280.943 -20.4354 -676.072 -249.372 -280.943 -249.372 -648.138 GPRESSURE: 45801000 -170.292 -157.403 -391.832 125.842 -560.426 -258.855 -185.946 -128.001 -667.599 PRESSAVG: 45801000 -84.6413 63.5503 7.89756 63.5503 101.857 -34.8934 7.89756 -34.8934 8.98855 GPRESSAVG: 45801000 -83.5931 65.1894 7.18951 59.6615 101.507 -33.9267 11.8386 -35.4246 9.19586 TIMING: 45801000 CPU: 41548.8, 0.00902358/step Wall: 41548.8, 0.00902358/step, 10.525 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45801000 1895.2524 10310.7097 6887.5020 89.3238 -68004.4318 -610.9762 0.0000 0.0000 22049.8906 -27382.7296 311.5981 -49432.6202 -27212.6146 309.9540 -478.5318 -466.1059 310403.5680 8.7348 9.0364 PRESSURE: 45801500 168.783 -77.5893 -151.401 -77.5893 193.644 -280.438 -151.401 -280.438 186.338 GPRESSURE: 45801500 197.071 -33.8421 -144.704 3.81625 271.125 -209.146 -96.4338 -396.425 135.635 PRESSAVG: 45801500 -87.8227 31.5573 31.4217 31.5573 120.12 -88.7224 31.4217 -88.7224 -30.217 GPRESSAVG: 45801500 -87.9709 31.0298 30.4236 32.7262 120.281 -87.783 30.8978 -89.1487 -29.8846 TIMING: 45801500 CPU: 41553.3, 0.00896741/step Wall: 41553.3, 0.00896741/step, 10.4582 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45801500 1888.0611 10415.9767 6856.8948 86.8925 -67978.9770 -521.8829 0.0000 0.0000 21844.3961 -27408.6387 308.6942 -49253.0348 -27245.9040 310.9962 182.9215 201.2772 310532.3420 0.6936 0.8085 PRESSURE: 45802000 -73.6263 110.834 103.796 110.834 339.252 302.343 103.796 302.343 241.67 GPRESSURE: 45802000 -49.3262 -37.4217 173.656 -39.0584 293.739 99.2845 14.6866 201.469 305.517 PRESSAVG: 45802000 -52.7138 -69.6099 27.9753 -69.6099 52.7568 13.8571 27.9753 13.8571 -1.0372 GPRESSAVG: 45802000 -53.9261 -70.0145 29.634 -69.445 51.6293 13.4889 26.286 12.0288 -0.550926 TIMING: 45802000 CPU: 41557.8, 0.00895705/step Wall: 41557.8, 0.00895705/step, 10.4449 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45802000 1921.1936 10377.3007 6903.4265 82.5161 -68146.6970 -409.9313 0.0000 0.0000 21817.7116 -27454.4799 308.3171 -49272.1914 -27280.4431 310.1962 169.0985 183.3098 309115.4410 -0.3314 -0.9493 LDB: ============= START OF LOAD BALANCING ============== 41560.6 LDB: ============== END OF LOAD BALANCING =============== 41560.6 LDB: =============== DONE WITH MIGRATION ================ 41560.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41561 LDB: Largest compute 280 load 0.043115 is 14.3% of average load 0.302535 LDB: Average compute 0.011408 is 3.8% of average load 0.302535 LDB: TIME 41561 LOAD: AVG 0.302535 MAX 0.331794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41561 LOAD: AVG 0.302535 MAX 0.331794 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41561 LOAD: AVG 0.302535 MAX 0.320365 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41561 LDB: =============== DONE WITH MIGRATION ================ 41561 Info: useSync: 1 useProxySync: 0 PRESSURE: 45802500 -368.199 -20.199 240.376 -20.199 -389.514 -145.825 240.376 -145.825 -337.168 GPRESSURE: 45802500 -260.025 -49.1737 210.207 47.2151 -414.634 -116.817 261.463 -111.1 -377.68 PRESSAVG: 45802500 -44.559 -23.5415 87.0262 -23.5415 46.318 -48.8903 87.0262 -48.8903 8.27855 GPRESSAVG: 45802500 -44.5317 -26.1734 87.1564 -22.724 47.0634 -47.0464 88.8311 -49.0978 7.55564 TIMING: 45802500 CPU: 41562.2, 0.00897132/step Wall: 41562.2, 0.00897133/step, 10.4603 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45802500 1886.7725 10504.0850 6845.2377 82.6870 -68012.0840 -618.8935 0.0000 0.0000 21886.0154 -27426.1799 309.2823 -49312.1953 -27249.5933 308.7910 -364.9603 -350.7797 309701.9190 3.3458 3.3624 PRESSURE: 45803000 50.6894 268.122 -365.882 268.122 200.688 72.8492 -365.882 72.8492 53.9527 GPRESSURE: 45803000 45.563 393.246 -232.734 179.292 261.217 89.661 -171.582 104.522 124.97 PRESSAVG: 45803000 -55.226 -55.9332 59.6934 -55.9332 23.215 -4.01727 59.6934 -4.01727 42.9845 GPRESSAVG: 45803000 -54.5386 -53.0051 59.8313 -56.6416 23.5167 -2.42738 61.1595 -3.61251 43.454 TIMING: 45803000 CPU: 41566.8, 0.00900465/step Wall: 41566.8, 0.00900465/step, 10.4979 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45803000 1859.1502 10378.9309 6840.7701 66.4917 -67826.1683 -668.2649 0.0000 0.0000 21992.8441 -27356.2461 310.7920 -49349.0902 -27188.7824 309.7496 101.7768 143.9166 310379.2481 3.6578 4.1440 PRESSURE: 45803500 110.91 222.206 233.922 222.206 -448.759 290.225 233.922 290.225 -164.333 GPRESSURE: 45803500 35.4016 207.111 216.709 242.804 -381.122 265.795 345.572 67.6972 -187.122 PRESSAVG: 45803500 14.6186 -21.0457 52.4257 -21.0457 13.7243 -7.37681 52.4257 -7.37681 1.45488 GPRESSAVG: 45803500 13.6418 -21.6541 50.995 -20.8876 15.5357 -8.46192 54.3874 -4.52935 3.12898 TIMING: 45803500 CPU: 41571.3, 0.00904043/step Wall: 41571.3, 0.00904043/step, 10.5384 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45803500 1868.3967 10441.1538 6850.6976 92.4507 -67650.9539 -791.8257 0.0000 0.0000 21780.9976 -27409.0833 307.7983 -49190.0809 -27245.9085 309.8842 -167.3937 -177.6144 311485.3851 9.9326 10.7688 LDB: ============= START OF LOAD BALANCING ============== 41575 LDB: ============== END OF LOAD BALANCING =============== 41575 LDB: =============== DONE WITH MIGRATION ================ 41575 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41575.4 LDB: Largest compute 280 load 0.039712 is 13.2% of average load 0.301933 LDB: Average compute 0.011394 is 3.8% of average load 0.301933 LDB: TIME 41575.4 LOAD: AVG 0.301933 MAX 0.329461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41575.4 LOAD: AVG 0.301933 MAX 0.329461 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41575.4 LOAD: AVG 0.301933 MAX 0.319574 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41575.4 LDB: =============== DONE WITH MIGRATION ================ 41575.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45804000 -133.414 -342.09 -136.983 -342.09 348.643 -102.811 -136.983 -102.811 50.763 GPRESSURE: 45804000 -67.8855 -362.098 -194.247 -342.468 337.516 30.7365 -159.36 149.157 71.5279 PRESSAVG: 45804000 4.76994 -78.7547 27.6709 -78.7547 -9.16436 29.3762 27.6709 29.3762 16.0454 GPRESSAVG: 45804000 4.17771 -78.124 28.3307 -78.922 -12.0083 29.4193 26.1462 29.4784 16.1217 TIMING: 45804000 CPU: 41575.7, 0.00894281/step Wall: 41575.7, 0.00894281/step, 10.4233 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45804000 1831.9515 10351.5728 6904.7710 71.3759 -67881.0068 -511.9988 0.0000 0.0000 22024.8159 -27208.5185 311.2438 -49233.3344 -27038.5462 310.3674 88.6640 113.7196 310178.8587 3.8837 2.7637 PRESSURE: 45804500 208.361 229.093 5.89107 229.093 -12.4217 9.28053 5.89107 9.28053 -24.8751 GPRESSURE: 45804500 185.028 20.3843 -30.2361 341.518 30.76 58.2164 -1.78919 61.851 1.39487 PRESSAVG: 45804500 -15.4981 9.8357 -28.3779 9.8357 22.2935 13.0834 -28.3779 13.0834 3.33852 GPRESSAVG: 45804500 -15.2985 10.9942 -28.1481 9.55277 22.5695 13.9624 -29.3859 10.5833 2.34687 TIMING: 45804500 CPU: 41580.2, 0.0088913/step Wall: 41580.2, 0.0088913/step, 10.3621 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45804500 1837.9090 10488.0324 6912.0515 90.3933 -67677.7396 -567.1550 0.0000 0.0000 22162.7834 -26753.7251 313.1935 -48916.5085 -26586.3726 312.1586 57.0214 72.3942 311666.6055 3.3780 3.2059 WRITING COORDINATES TO DCD FILE AT STEP 45805000 WRITING COORDINATES TO RESTART FILE AT STEP 45805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45805000 -76.0776 50.6346 -120.177 50.6346 -844.672 285.988 -120.177 285.988 -74.2137 GPRESSURE: 45805000 -32.2082 122.193 -119.683 -147.502 -795.327 200.044 -98.7415 241.432 -108.716 PRESSAVG: 45805000 -19.498 -10.9539 37.4023 -10.9539 9.90814 -29.8196 37.4023 -29.8196 10.9163 GPRESSAVG: 45805000 -20.527 -13.2855 34.7087 -12.9581 8.52657 -29.9851 38.5042 -28.883 11.7342 TIMING: 45805000 CPU: 41584.6, 0.0089177/step Wall: 41584.6, 0.0089177/step, 10.3916 hours remaining, 3762.855469 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: 45805000 1897.9681 10257.0811 6883.0554 85.7085 -67522.4679 -700.0783 0.0000 0.0000 22046.5963 -27052.1369 311.5516 -49098.7331 -26881.1594 311.3952 -331.6544 -312.0837 311442.8433 0.4422 -0.0887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45805000 LDB: ============= START OF LOAD BALANCING ============== 41589.3 LDB: ============== END OF LOAD BALANCING =============== 41589.3 LDB: =============== DONE WITH MIGRATION ================ 41589.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41589.6 LDB: Largest compute 2605 load 0.037352 is 12.4% of average load 0.302063 LDB: Average compute 0.011336 is 3.8% of average load 0.302063 LDB: TIME 41589.6 LOAD: AVG 0.302063 MAX 0.338574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41589.6 LOAD: AVG 0.302063 MAX 0.338574 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41589.6 LOAD: AVG 0.302063 MAX 0.320118 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41589.6 LDB: =============== DONE WITH MIGRATION ================ 41589.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45805500 -677.526 318.926 13.7002 318.926 -262.147 -2.94845 13.7002 -2.94845 266.962 GPRESSURE: 45805500 -510.272 131.208 65.9867 331.442 -435.294 113.994 82.8469 54.4594 372.378 PRESSAVG: 45805500 1.647 64.241 31.8463 64.241 -22.4854 10.5817 31.8463 10.5817 31.3672 GPRESSAVG: 45805500 0.420234 64.4232 31.6005 64.7711 -23.8013 10.2542 31.6021 9.03865 33.8594 TIMING: 45805500 CPU: 41589.1, 0.00896059/step Wall: 41589.1, 0.00896059/step, 10.4403 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45805500 1914.4484 10455.8433 6884.1621 82.6061 -67721.8237 -695.7302 0.0000 0.0000 21777.1732 -27303.3207 307.7442 -49080.4939 -27133.9195 310.1484 -224.2372 -191.0628 310522.8592 3.5096 3.4928 PRESSURE: 45806000 -32.1177 149.867 196.496 149.867 -94.4227 132.917 196.496 132.917 188.651 GPRESSURE: 45806000 76.7423 -0.0445058 174.668 209.04 -124.622 257.687 214.75 10.7886 202.319 PRESSAVG: 45806000 -13.4429 80.3503 57.0664 80.3503 -46.9028 68.5357 57.0664 68.5357 20.5153 GPRESSAVG: 45806000 -11.8663 81.8761 59.8394 76.6266 -46.2389 69.8554 55.3989 68.7821 19.0249 TIMING: 45806000 CPU: 41593.6, 0.00891974/step Wall: 41593.6, 0.00891974/step, 10.3915 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45806000 1820.9465 10427.1892 6873.8874 92.8583 -67706.6962 -692.0368 0.0000 0.0000 21971.1410 -27212.7106 310.4853 -49183.8516 -27041.0273 309.6600 20.7035 51.4797 310632.5276 -13.2768 -13.0268 PRESSURE: 45806500 -150.519 -220.593 20.0483 -220.593 -159.215 22.2741 20.0483 22.2741 256.741 GPRESSURE: 45806500 -88.2472 -215.248 41.9203 -171.209 -30.2649 18.7056 142.331 159.211 221.319 PRESSAVG: 45806500 -8.07476 -49.2776 43.4024 -49.2776 9.99227 89.5459 43.4024 89.5459 1.40292 GPRESSAVG: 45806500 -8.58414 -50.096 41.9412 -47.0163 9.5657 91.196 45.2758 87.4126 0.946357 TIMING: 45806500 CPU: 41598.1, 0.00896945/step Wall: 41598.1, 0.00896945/step, 10.4482 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45806500 1854.6098 10335.9530 6904.5621 92.2188 -67784.9753 -635.4432 0.0000 0.0000 21873.9789 -27359.0958 309.1122 -49233.0747 -27186.5717 309.7834 -17.6645 34.2689 310215.9531 1.1068 0.6426 LDB: ============= START OF LOAD BALANCING ============== 41603.6 LDB: ============== END OF LOAD BALANCING =============== 41603.6 LDB: =============== DONE WITH MIGRATION ================ 41603.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41604 LDB: Largest compute 120 load 0.038330 is 12.8% of average load 0.299635 LDB: Average compute 0.011335 is 3.8% of average load 0.299635 LDB: TIME 41604 LOAD: AVG 0.299635 MAX 0.330483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41604 LOAD: AVG 0.299635 MAX 0.330483 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41604 LOAD: AVG 0.299635 MAX 0.31755 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41604 LDB: =============== DONE WITH MIGRATION ================ 41604 Info: useSync: 1 useProxySync: 0 PRESSURE: 45807000 -984.251 -32.9548 -165.553 -32.9548 -638.004 155.808 -165.553 155.808 194.105 GPRESSURE: 45807000 -770.514 -11.6608 -54.6926 -62.0329 -666.479 287.244 8.46324 144.005 99.0293 PRESSAVG: 45807000 -17.8705 -4.64629 18.7797 -4.64629 35.8229 83.647 18.7797 83.647 43.9045 GPRESSAVG: 45807000 -16.4853 -6.8901 20.0011 -4.80668 36.897 84.3059 18.2824 84.2247 43.0028 TIMING: 45807000 CPU: 41602.6, 0.00898626/step Wall: 41602.6, 0.00898626/step, 10.4665 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45807000 1846.9143 10300.3852 6851.0366 76.9262 -67369.2834 -798.7960 0.0000 0.0000 21948.1459 -27144.6713 310.1603 -49092.8171 -26975.7671 310.1973 -476.0500 -445.9880 312431.4249 20.6190 21.1382 PRESSURE: 45807500 61.9327 231.487 578.335 231.487 -557.401 97.7237 578.335 97.7237 -283.039 GPRESSURE: 45807500 237.719 241.806 563.848 -13.3188 -576.923 157.043 806.579 -30.0505 -405.267 PRESSAVG: 45807500 4.4152 36.2052 44.1422 36.2052 -26.257 -58.5261 44.1422 -58.5261 -6.3443 GPRESSAVG: 45807500 1.14696 37.208 42.8779 36.2647 -26.4958 -58.3206 45.2039 -60.1534 -4.48083 TIMING: 45807500 CPU: 41607, 0.00893418/step Wall: 41607, 0.00893418/step, 10.4046 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45807500 1876.7755 10320.9865 6868.8269 88.7491 -67717.6509 -504.0619 0.0000 0.0000 21878.9687 -27187.4061 309.1828 -49066.3748 -27015.0921 310.5738 -259.5027 -248.1570 311496.4364 -9.3954 -9.9432 PRESSURE: 45808000 1042.34 60.3009 -54.1769 60.3009 223.617 -300.706 -54.1769 -300.706 -276.512 GPRESSURE: 45808000 957.727 101.284 56.184 -9.61333 239.697 -342.879 49.785 -280.31 -172.958 PRESSAVG: 45808000 -46.2033 -27.02 -14.6766 -27.02 -16.4283 13.1974 -14.6766 13.1974 20.5517 GPRESSAVG: 45808000 -45.7399 -27.372 -13.3207 -24.5616 -16.3965 11.588 -14.9686 11.8573 20.7227 TIMING: 45808000 CPU: 41611.5, 0.00899386/step Wall: 41611.5, 0.00899386/step, 10.4729 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45808000 1793.3806 10302.9526 6836.6845 97.8912 -67718.1896 -542.1039 0.0000 0.0000 21848.4092 -27380.9754 308.7509 -49229.3846 -27216.5377 309.2792 329.8161 341.4885 311123.4740 -14.0266 -13.8046 PRESSURE: 45808500 -126.559 64.4707 -409.862 64.4707 520.26 -101.952 -409.862 -101.952 -379.522 GPRESSURE: 45808500 -137.492 257.667 -376.139 50.9526 411.707 -82.6677 -340.332 -286.228 -228.531 PRESSAVG: 45808500 -36.7399 -69.1077 -22.1608 -69.1077 -2.88447 -25.3285 -22.1608 -25.3285 -16.9644 GPRESSAVG: 45808500 -36.8697 -67.226 -23.0726 -68.7264 -4.40544 -24.4714 -20.7982 -26.4748 -19.4417 TIMING: 45808500 CPU: 41616, 0.00885663/step Wall: 41616, 0.00885663/step, 10.3118 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45808500 1863.0531 10293.6149 6884.2108 75.7075 -67749.2845 -621.0700 0.0000 0.0000 21945.6378 -27308.1303 310.1249 -49253.7682 -27134.4918 308.9932 4.7261 15.2281 311081.2273 -18.8629 -20.2389 LDB: ============= START OF LOAD BALANCING ============== 41617.9 LDB: ============== END OF LOAD BALANCING =============== 41617.9 LDB: =============== DONE WITH MIGRATION ================ 41617.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41618.3 LDB: Largest compute 116 load 0.038871 is 12.9% of average load 0.301488 LDB: Average compute 0.011394 is 3.8% of average load 0.301488 LDB: TIME 41618.3 LOAD: AVG 0.301488 MAX 0.32909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41618.3 LOAD: AVG 0.301488 MAX 0.32909 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41618.3 LOAD: AVG 0.301488 MAX 0.318335 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41618.3 LDB: =============== DONE WITH MIGRATION ================ 41618.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45809000 324.953 30.9095 -75.482 30.9095 -218.06 -357.256 -75.482 -357.256 -487.817 GPRESSURE: 45809000 394.991 2.36617 20.8174 251.037 -213.878 -99.0143 82.2164 -461.248 -435.17 PRESSAVG: 45809000 -42.8948 13.8448 13.8901 13.8448 33.9739 3.11648 13.8901 3.11648 9.84379 GPRESSAVG: 45809000 -44.4988 12.1642 13.024 15.7614 33.9159 4.76872 16.7788 5.33517 10.4086 TIMING: 45809000 CPU: 41620.4, 0.00892999/step Wall: 41620.4, 0.00892998/step, 10.396 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45809000 1902.2803 10277.7524 6850.3957 83.7634 -67802.8105 -481.3356 0.0000 0.0000 21919.2046 -27250.7497 309.7513 -49169.9543 -27081.4846 309.2104 -126.9748 -84.6853 311765.0414 0.3076 -0.0581 PRESSURE: 45809500 40.8358 -148.57 -402.248 -148.57 389.368 -125.755 -402.248 -125.755 381.619 GPRESSURE: 45809500 277.28 75.9663 -421.192 -120.532 327.097 -101.488 -416.093 -292.785 279.112 PRESSAVG: 45809500 -45.98 -20.7501 39.1212 -20.7501 12.641 -28.4997 39.1212 -28.4997 -39.8579 GPRESSAVG: 45809500 -46.2641 -21.5294 39.6167 -20.6246 12.1476 -29.23 38.1063 -27.5366 -39.6371 TIMING: 45809500 CPU: 41624.9, 0.00898311/step Wall: 41624.9, 0.00898311/step, 10.4566 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45809500 1916.4306 10444.0271 6852.9025 93.9989 -67782.4296 -536.5827 0.0000 0.0000 22022.8337 -26988.8196 311.2158 -49011.6533 -26814.0707 310.6076 270.6078 294.4962 310726.0952 -24.3990 -24.5845 WRITING COORDINATES TO DCD FILE AT STEP 45810000 WRITING COORDINATES TO RESTART FILE AT STEP 45810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45810000 -564.683 229.616 393.965 229.616 -265.05 96.6674 393.965 96.6674 -304.637 GPRESSURE: 45810000 -450.488 90.7179 387.087 272.991 -336.625 13.6046 187.213 -61.6476 -317.712 PRESSAVG: 45810000 -20.0326 -60.5344 23.9933 -60.5344 27.0262 -35.539 23.9933 -35.539 2.18534 GPRESSAVG: 45810000 -21.5155 -61.1026 23.1661 -59.3254 25.2285 -34.2674 23.5324 -38.6765 2.83601 TIMING: 45810000 CPU: 41629.4, 0.00901113/step Wall: 41629.4, 0.00901113/step, 10.488 hours remaining, 3762.855469 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: 45810000 1883.9945 10347.5645 6871.3204 86.3015 -67409.0261 -873.3074 0.0000 0.0000 21967.7489 -27125.4038 310.4374 -49093.1527 -26960.0230 310.5193 -378.1233 -368.2749 311353.6883 3.0596 2.1830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45810000 LDB: ============= START OF LOAD BALANCING ============== 41632.3 LDB: ============== END OF LOAD BALANCING =============== 41632.3 LDB: =============== DONE WITH MIGRATION ================ 41632.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41632.6 LDB: Largest compute 2741 load 0.036387 is 12.0% of average load 0.302320 LDB: Average compute 0.011352 is 3.8% of average load 0.302320 LDB: TIME 41632.6 LOAD: AVG 0.30232 MAX 0.325364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41632.6 LOAD: AVG 0.30232 MAX 0.325364 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41632.6 LOAD: AVG 0.30232 MAX 0.320396 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41632.6 LDB: =============== DONE WITH MIGRATION ================ 41632.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45810500 -206.814 73.6849 -88.2757 73.6849 -466.2 -396.966 -88.2757 -396.966 -332.924 GPRESSURE: 45810500 -305.873 247.775 -51.558 19.8606 -223.529 -195.097 -111.714 -370.523 -399.359 PRESSAVG: 45810500 -25.9583 -41.4706 -40.6918 -41.4706 14.2406 -11.2875 -40.6918 -11.2875 6.60308 GPRESSAVG: 45810500 -27.0496 -40.4214 -38.9428 -41.8833 14.655 -11.9019 -40.4849 -10.9741 9.11013 TIMING: 45810500 CPU: 41633.9, 0.00900334/step Wall: 41633.9, 0.00900334/step, 10.4776 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45810500 1819.6965 10417.2100 6856.6101 77.3887 -67461.6340 -809.7974 0.0000 0.0000 22074.5021 -27026.0241 311.9459 -49100.5262 -26845.3060 311.1602 -335.3125 -309.5870 311756.9409 -1.7049 -1.0948 PRESSURE: 45811000 -27.5414 -215.739 -207.376 -215.739 698.231 -47.4933 -207.376 -47.4933 -203.387 GPRESSURE: 45811000 16.1691 -347.434 -233.521 32.8974 614.514 -277.457 -40.6103 -7.87911 -109.856 PRESSAVG: 45811000 11.0705 -20.8733 -16.9981 -20.8733 -27.6262 -0.957582 -16.9981 -0.957582 16.4186 GPRESSAVG: 45811000 11.3075 -21.2779 -17.6476 -19.3623 -28.0347 -1.27306 -19.3717 -2.83442 15.7369 TIMING: 45811000 CPU: 41638.4, 0.00897596/step Wall: 41638.4, 0.00897596/step, 10.4445 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45811000 1880.5123 10334.9442 6885.4737 85.3153 -67716.7311 -562.0398 0.0000 0.0000 21934.8258 -27157.6996 309.9721 -49092.5254 -26987.8202 311.6636 155.7674 173.6092 311085.0335 -0.0457 -0.3301 PRESSURE: 45811500 476.257 -446.538 285.098 -446.538 -502.888 231.058 285.098 231.058 220.497 GPRESSURE: 45811500 458.041 -364.104 260.165 -533.009 -428.735 123.546 153.88 -42.8731 212.749 PRESSAVG: 45811500 -0.40966 5.39197 -37.7797 5.39197 -18.9354 -25.8615 -37.7797 -25.8615 -18.8384 GPRESSAVG: 45811500 -2.21764 8.49974 -38.0346 1.26199 -16.7508 -24.6774 -38.1291 -27.4036 -19.7792 TIMING: 45811500 CPU: 41642.9, 0.00891426/step Wall: 41642.9, 0.00891426/step, 10.3715 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45811500 1859.9295 10246.5169 6857.8240 94.7856 -67699.3643 -661.4573 0.0000 0.0000 21963.7964 -27337.9692 310.3815 -49301.7656 -27167.0739 310.7354 64.6219 80.6849 311506.0577 -12.7278 -12.9159 LDB: ============= START OF LOAD BALANCING ============== 41646.6 LDB: ============== END OF LOAD BALANCING =============== 41646.6 LDB: =============== DONE WITH MIGRATION ================ 41646.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41647 LDB: Largest compute 96 load 0.036517 is 12.1% of average load 0.302103 LDB: Average compute 0.011335 is 3.8% of average load 0.302103 LDB: TIME 41647 LOAD: AVG 0.302103 MAX 0.328247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41647 LOAD: AVG 0.302103 MAX 0.328247 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41647 LOAD: AVG 0.302103 MAX 0.31998 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41647 LDB: =============== DONE WITH MIGRATION ================ 41647 Info: useSync: 1 useProxySync: 0 PRESSURE: 45812000 543.619 -373.212 -3.84608 -373.212 16.7592 45.8121 -3.84608 45.8121 -92.9341 GPRESSURE: 45812000 543.984 -65.5669 -0.317382 -390.995 101.775 107.222 -94.4749 31.5827 -117.597 PRESSAVG: 45812000 -29.9986 11.3776 8.69904 11.3776 8.80591 -12.904 8.69904 -12.904 4.54087 GPRESSAVG: 45812000 -27.0456 10.8366 8.10057 11.0442 6.52306 -12.9166 10.2377 -11.1732 5.50048 TIMING: 45812000 CPU: 41647.4, 0.00897392/step Wall: 41647.4, 0.00897392/step, 10.4397 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45812000 1864.7741 10374.4590 6961.6024 87.2431 -67836.9044 -493.2261 0.0000 0.0000 21967.8834 -27074.1686 310.4393 -49042.0520 -26900.7660 310.6869 155.8146 176.0544 310836.7623 -5.5506 -5.0073 PRESSURE: 45812500 218.34 -167.332 94.9115 -167.332 29.5722 51.0212 94.9115 51.0212 -1317.13 GPRESSURE: 45812500 188.725 -192.158 -102.913 -84.4309 -90.9488 -1.60446 -20.3824 126.59 -1135.44 PRESSAVG: 45812500 -90.3532 15.06 -19.103 15.06 50.9441 -26.6719 -19.103 -26.6719 -9.58419 GPRESSAVG: 45812500 -90.7884 14.7781 -19.3976 13.2957 53.0236 -27.3416 -17.7988 -27.6725 -9.55143 TIMING: 45812500 CPU: 41651.8, 0.00895001/step Wall: 41651.8, 0.00895/step, 10.4106 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45812500 1935.2070 10350.3308 6875.3233 98.8146 -67947.8363 -534.3036 0.0000 0.0000 21920.2108 -27302.2533 309.7656 -49222.4641 -27140.2904 310.5513 -356.4056 -345.8895 310306.9483 -16.3311 -15.7721 PRESSURE: 45813000 -124.333 -252.435 -346.934 -252.435 -636.72 -28.982 -346.934 -28.982 -773.469 GPRESSURE: 45813000 -118.782 -99.8446 -355.037 -59.103 -734.969 -117.676 -234.853 88.6993 -621.961 PRESSAVG: 45813000 -46.1729 -15.7937 71.3307 -15.7937 0.942232 8.18311 71.3307 8.18311 -5.5384 GPRESSAVG: 45813000 -46.8429 -13.8952 73.0022 -16.7518 1.62112 7.04737 68.8226 8.29984 -6.4014 TIMING: 45813000 CPU: 41656.3, 0.00891171/step Wall: 41656.3, 0.00891172/step, 10.3648 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45813000 1858.6253 10406.5858 6878.5300 81.6276 -67710.2846 -831.3050 0.0000 0.0000 21755.9112 -27560.3098 307.4438 -49316.2210 -27394.9185 309.6546 -511.5072 -491.9040 310430.1002 -16.9230 -17.2077 LDB: ============= START OF LOAD BALANCING ============== 41660.9 LDB: ============== END OF LOAD BALANCING =============== 41660.9 LDB: =============== DONE WITH MIGRATION ================ 41660.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41661.3 LDB: Largest compute 114 load 0.036054 is 11.9% of average load 0.301949 LDB: Average compute 0.011369 is 3.8% of average load 0.301949 LDB: TIME 41661.3 LOAD: AVG 0.301949 MAX 0.325891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41661.3 LOAD: AVG 0.301949 MAX 0.325891 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41661.3 LOAD: AVG 0.301949 MAX 0.318902 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41661.3 LDB: =============== DONE WITH MIGRATION ================ 41661.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45813500 -1051.27 -45.5666 -332.412 -45.5666 -66.4905 -110.65 -332.412 -110.65 -76.9293 GPRESSURE: 45813500 -738.78 -179.468 -221.403 -40.9692 -305.602 -50.5832 -415.892 -38.2481 -82.1411 PRESSAVG: 45813500 -5.30392 30.8893 27.3042 30.8893 25.7477 -2.33087 27.3042 -2.33087 28.4498 GPRESSAVG: 45813500 -5.2653 29.4783 26.9239 30.8485 24.6 -2.4363 30.7507 -1.82114 28.2236 TIMING: 45813500 CPU: 41660.8, 0.00900691/step Wall: 41660.8, 0.00900691/step, 10.4743 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45813500 1891.5185 10371.1932 6856.0550 85.4003 -67999.1436 -587.0186 0.0000 0.0000 21787.2571 -27594.7382 307.8867 -49381.9952 -27426.1540 308.4351 -398.2298 -375.5076 311262.3510 16.2979 15.8528 PRESSURE: 45814000 -387.702 9.40926 -58.0528 9.40926 -287.362 270.697 -58.0528 270.697 140.247 GPRESSURE: 45814000 -316.961 15.1799 -33.0337 -52.3438 -242.143 273.994 67.4013 83.1898 127.411 PRESSAVG: 45814000 -13.547 -5.20838 39.5607 -5.20838 -12.5794 -30.2334 39.5607 -30.2334 33.2289 GPRESSAVG: 45814000 -13.4179 -5.42919 40.4237 -4.96548 -12.1944 -30.8715 39.5927 -31.8685 33.701 TIMING: 45814000 CPU: 41665.2, 0.00889411/step Wall: 41665.2, 0.00889411/step, 10.3419 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45814000 1923.4019 10313.8058 6904.2344 68.8102 -67979.2766 -473.9865 0.0000 0.0000 21980.5696 -27262.4412 310.6185 -49243.0108 -27094.3609 309.8326 -178.2724 -143.8976 311907.8216 2.3675 2.6962 PRESSURE: 45814500 409.332 -64.0635 -163.721 -64.0635 52.5936 49.5917 -163.721 49.5917 373.519 GPRESSURE: 45814500 407.019 -146.01 -43.7914 -115.675 123.015 65.0702 -265.087 108.233 289.393 PRESSAVG: 45814500 -7.05517 -37.6169 -4.15501 -37.6169 -10.0415 24.5409 -4.15501 24.5409 -8.93506 GPRESSAVG: 45814500 -8.66128 -36.998 -4.41462 -39.1074 -11.5635 23.6736 -2.4839 23.2263 -8.61331 TIMING: 45814500 CPU: 41669.7, 0.00892055/step Wall: 41669.7, 0.00892055/step, 10.3714 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45814500 1887.7504 10413.1015 6849.8323 76.0679 -67841.0722 -516.6779 0.0000 0.0000 22172.6875 -26958.3105 313.3334 -49130.9980 -26781.7534 311.7363 278.4816 273.1423 312003.4625 -8.6772 -9.6127 LDB: ============= START OF LOAD BALANCING ============== 41675.2 LDB: ============== END OF LOAD BALANCING =============== 41675.2 LDB: =============== DONE WITH MIGRATION ================ 41675.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41675.6 LDB: Largest compute 280 load 0.038717 is 12.8% of average load 0.301498 LDB: Average compute 0.011425 is 3.8% of average load 0.301498 LDB: TIME 41675.6 LOAD: AVG 0.301498 MAX 0.325661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41675.6 LOAD: AVG 0.301498 MAX 0.325661 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41675.6 LOAD: AVG 0.301498 MAX 0.31952 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41675.6 LDB: =============== DONE WITH MIGRATION ================ 41675.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45815000 WRITING COORDINATES TO RESTART FILE AT STEP 45815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45815000 -287.713 -58.9059 -316.553 -58.9059 77.8223 26.083 -316.553 26.083 489.37 GPRESSURE: 45815000 -278.492 -174.974 -280.781 -76.3196 114.344 177.602 -123.71 -104.318 493.837 PRESSAVG: 45815000 21.823 12.4237 -4.12549 12.4237 -7.66787 34.2304 -4.12549 34.2304 -18.0423 GPRESSAVG: 45815000 19.7575 12.2522 -4.63937 13.9848 -8.56373 35.1407 -3.9163 32.4656 -16.088 TIMING: 45815000 CPU: 41674.2, 0.00901388/step Wall: 41674.2, 0.00901388/step, 10.4786 hours remaining, 3762.855469 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: 45815000 1888.9875 10444.6097 6891.3380 72.5083 -67717.8912 -633.8462 0.0000 0.0000 21874.2997 -27179.9943 309.1168 -49054.2940 -27011.0655 311.0403 93.1597 109.8962 309355.5795 -1.2957 -1.6314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45815000 PRESSURE: 45815500 -384.281 -125.143 187.289 -125.143 135.134 -169.541 187.289 -169.541 42.7532 GPRESSURE: 45815500 -560.055 -288.482 217.498 -155.985 254.155 -226.249 -16.1115 -226.918 48.5282 PRESSAVG: 45815500 -19.011 42.1641 -3.86352 42.1641 -19.3856 -68.2304 -3.86352 -68.2304 -0.584706 GPRESSAVG: 45815500 -19.1882 43.8382 -4.83718 38.7978 -23.7718 -68.5969 -3.15848 -69.4927 1.159 TIMING: 45815500 CPU: 41678.7, 0.00899134/step Wall: 41678.7, 0.00899134/step, 10.4512 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45815500 1882.0615 10395.6789 6892.6471 85.1735 -67854.8808 -549.9102 0.0000 0.0000 21884.9335 -27264.2966 309.2670 -49149.2300 -27098.5229 311.4003 -68.7979 -85.7906 310709.0813 -12.9938 -13.9336 PRESSURE: 45816000 -395.675 -395.817 472.334 -395.817 -208.167 68.3339 472.334 68.3339 -155.99 GPRESSURE: 45816000 -252.724 -525.352 429.12 -387.986 -243.209 -4.20151 301.01 232.596 -138.961 PRESSAVG: 45816000 42.8039 82.7289 79.7177 82.7289 31.5208 -48.5692 79.7177 -48.5692 5.44407 GPRESSAVG: 45816000 44.2498 81.2188 80.9003 83.8306 30.8143 -49.5942 79.325 -50.8825 4.15167 TIMING: 45816000 CPU: 41683.2, 0.00895049/step Wall: 41683.2, 0.00895049/step, 10.4025 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45816000 1871.2776 10333.0655 6871.5598 81.8223 -67686.4903 -601.4927 0.0000 0.0000 22038.9870 -27091.2709 311.4441 -49130.2579 -26921.1958 310.7282 -253.2774 -211.6314 310738.1016 26.5896 26.4052 PRESSURE: 45816500 523.816 -265.614 -40.7581 -265.614 580.531 -394.918 -40.7581 -394.918 1001.05 GPRESSURE: 45816500 682.082 -254.156 -158.831 -227.205 532.765 -505.295 -199.182 -538.328 921.788 PRESSAVG: 45816500 -24.1485 -6.39452 34.6726 -6.39452 104.187 -74.2114 34.6726 -74.2114 -14.0761 GPRESSAVG: 45816500 -26.2951 -6.57392 34.1601 -6.39068 105.438 -73.7884 34.6771 -72.5581 -15.3057 TIMING: 45816500 CPU: 41687.6, 0.00889073/step Wall: 41687.6, 0.00889072/step, 10.3318 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45816500 1847.1080 10400.3884 6887.8016 98.0218 -68034.0726 -306.8294 0.0000 0.0000 22075.0389 -27032.5432 311.9535 -49107.5821 -26870.5922 311.9086 701.8001 712.2120 310555.1236 21.9873 21.2790 LDB: ============= START OF LOAD BALANCING ============== 41689.6 LDB: ============== END OF LOAD BALANCING =============== 41689.6 LDB: =============== DONE WITH MIGRATION ================ 41689.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41689.9 LDB: Largest compute 2484 load 0.037966 is 12.6% of average load 0.300807 LDB: Average compute 0.011369 is 3.8% of average load 0.300807 LDB: TIME 41689.9 LOAD: AVG 0.300807 MAX 0.327944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41689.9 LOAD: AVG 0.300807 MAX 0.327944 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41689.9 LOAD: AVG 0.300807 MAX 0.318719 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41689.9 LDB: =============== DONE WITH MIGRATION ================ 41689.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45817000 204.085 -123.372 89.927 -123.372 697.939 160.819 89.927 160.819 -250.356 GPRESSURE: 45817000 120.19 -214.134 115.331 -21.5797 764.294 32.5865 114.652 129.714 -170.033 PRESSAVG: 45817000 -96.5514 -24.9287 -12.0231 -24.9287 34.0599 5.77465 -12.0231 5.77465 -20.4424 GPRESSAVG: 45817000 -96.8001 -25.2272 -11.8338 -26.867 33.5315 4.85253 -13.4172 4.31036 -21.965 TIMING: 45817000 CPU: 41692.1, 0.00897558/step Wall: 41692.1, 0.00897558/step, 10.4291 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45817000 1874.0209 10580.5167 6865.8569 75.7733 -67965.5398 -551.0028 0.0000 0.0000 21793.2662 -27327.1086 307.9716 -49120.3749 -27154.8136 311.1016 217.2228 238.1506 309980.5847 -27.6446 -28.4112 PRESSURE: 45817500 210.851 315.729 -259.544 315.729 607.072 -200.79 -259.544 -200.79 40.3578 GPRESSURE: 45817500 369.716 72.8063 25.6487 220.369 565.89 -343.864 -316.046 -31.5828 -52.089 PRESSAVG: 45817500 -31.3571 14.9941 9.26755 14.9941 45.6328 11.6574 9.26755 11.6574 3.23105 GPRESSAVG: 45817500 -30.2653 14.8196 8.35969 17.3968 44.3283 12.0381 12.9276 11.8937 2.58949 TIMING: 45817500 CPU: 41696.6, 0.00890578/step Wall: 41696.6, 0.00890578/step, 10.3468 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45817500 1895.0685 10408.5237 6884.1529 70.3655 -67646.3135 -640.6087 0.0000 0.0000 22006.6662 -27022.1454 310.9873 -49028.8116 -26866.0693 310.0156 286.0935 294.5058 309100.0568 5.8356 5.5508 PRESSURE: 45818000 -742.924 413.634 203.568 413.634 269.763 -50.8533 203.568 -50.8533 -209.995 GPRESSURE: 45818000 -855.445 370.739 315.099 314.431 253 -9.1919 163.42 -17.1854 25.967 PRESSAVG: 45818000 -80.4956 43.2985 22.7968 43.2985 113.982 31.1903 22.7968 31.1903 -17.1452 GPRESSAVG: 45818000 -80.6768 44.7919 22.8269 43.7056 113.079 31.8726 24.0054 30.546 -16.2186 TIMING: 45818000 CPU: 41701, 0.00887451/step Wall: 41701, 0.00887452/step, 10.3092 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45818000 1853.6098 10439.6149 6836.2772 83.0943 -67332.4374 -907.6436 0.0000 0.0000 21928.1574 -27099.3274 309.8779 -49027.4848 -26931.6227 310.9394 -227.7186 -192.1594 311413.9106 5.4471 5.3944 LDB: ============= START OF LOAD BALANCING ============== 41703.8 LDB: ============== END OF LOAD BALANCING =============== 41703.8 LDB: =============== DONE WITH MIGRATION ================ 41703.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41704.2 LDB: Largest compute 280 load 0.040402 is 13.4% of average load 0.301605 LDB: Average compute 0.011347 is 3.8% of average load 0.301605 LDB: TIME 41704.2 LOAD: AVG 0.301605 MAX 0.328007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41704.2 LOAD: AVG 0.301605 MAX 0.328007 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41704.2 LOAD: AVG 0.301605 MAX 0.319527 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41704.2 LDB: =============== DONE WITH MIGRATION ================ 41704.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45818500 -315.001 20.9144 51.7562 20.9144 -396.958 135.717 51.7562 135.717 -100.225 GPRESSURE: 45818500 -274.579 108.596 -74.247 -134.887 -359.142 161.12 29.8258 117.353 -239.333 PRESSAVG: 45818500 -73.1233 16.3982 -4.35341 16.3982 47.7263 22.8125 -4.35341 22.8125 11.1582 GPRESSAVG: 45818500 -73.5705 16.6468 -6.13488 15.8959 47.5312 22.2602 -4.98594 25.0761 10.7074 TIMING: 45818500 CPU: 41705.4, 0.00889382/step Wall: 41705.4, 0.00889382/step, 10.3304 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45818500 1863.8767 10332.6389 6854.3577 77.1373 -67446.4206 -670.0897 0.0000 0.0000 22117.4824 -26871.0173 312.5533 -48988.4997 -26705.3386 311.6994 -270.7279 -291.0183 312379.0613 -4.7462 -5.1106 PRESSURE: 45819000 209.33 177.671 255.949 177.671 269.334 -103.463 255.949 -103.463 -16.5259 GPRESSURE: 45819000 252.284 71.5465 354.168 218.142 324.858 -122.785 91.1288 -82.8909 -45.7885 PRESSAVG: 45819000 0.869221 73.8611 48.2737 73.8611 -44.6847 32.613 48.2737 32.613 -1.67287 GPRESSAVG: 45819000 1.16578 74.113 49.4305 73.8555 -46.5048 33.1308 47.7652 33.6821 -1.92665 TIMING: 45819000 CPU: 41709.9, 0.00899638/step Wall: 41709.9, 0.00899638/step, 10.4483 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45819000 1857.7239 10397.2395 6872.7232 75.7199 -67766.0038 -546.6605 0.0000 0.0000 21914.4795 -27194.7783 309.6846 -49109.2578 -27031.6011 311.2512 154.0461 177.1177 309632.9980 -15.1628 -15.7552 PRESSURE: 45819500 108.442 -123.344 -96.1599 -123.344 -205.642 49.8726 -96.1599 49.8726 -339.511 GPRESSURE: 45819500 197.841 -129.62 -99.5107 -36.4826 -273.504 -77.4073 -165.652 -66.3928 -310.546 PRESSAVG: 45819500 34.638 -5.3668 7.23784 -5.3668 6.96299 34.087 7.23784 34.087 -20.1806 GPRESSAVG: 45819500 33.7448 -5.77988 6.33628 -5.1072 8.81121 33.8498 4.98819 33.1335 -20.5554 TIMING: 45819500 CPU: 41714.4, 0.00894067/step Wall: 41714.4, 0.00894068/step, 10.3824 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45819500 1851.9016 10576.1156 6845.5684 85.3719 -67775.5683 -671.0550 0.0000 0.0000 21793.5257 -27294.1401 307.9753 -49087.6657 -27125.4082 309.5857 -145.5702 -128.7363 311109.1794 7.1401 7.3335 LDB: ============= START OF LOAD BALANCING ============== 41718.1 LDB: ============== END OF LOAD BALANCING =============== 41718.1 LDB: =============== DONE WITH MIGRATION ================ 41718.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41718.5 LDB: Largest compute 2557 load 0.038051 is 12.6% of average load 0.300854 LDB: Average compute 0.011356 is 3.8% of average load 0.300854 LDB: TIME 41718.5 LOAD: AVG 0.300854 MAX 0.331249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41718.5 LOAD: AVG 0.300854 MAX 0.331249 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41718.5 LOAD: AVG 0.300854 MAX 0.31886 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41718.5 LDB: =============== DONE WITH MIGRATION ================ 41718.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45820000 WRITING COORDINATES TO RESTART FILE AT STEP 45820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45820000 -680.5 242.796 28.1247 242.796 -1163.18 51.1425 28.1247 51.1425 -38.4144 GPRESSURE: 45820000 -576.387 228.327 123.429 419.815 -983.94 -48.4396 107.849 68.8633 -218.059 PRESSAVG: 45820000 39.7313 -51.4323 -25.3137 -51.4323 33.8585 1.20726 -25.3137 1.20726 -1.71954 GPRESSAVG: 45820000 41.6613 -52.7591 -25.2065 -49.7468 33.7376 1.99194 -25.4555 -0.302165 -2.2181 TIMING: 45820000 CPU: 41718.9, 0.00897052/step Wall: 41718.9, 0.00897052/step, 10.4158 hours remaining, 3762.855469 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: 45820000 1921.6145 10454.4476 6869.3481 79.3434 -67493.7058 -860.3268 0.0000 0.0000 21907.2433 -27122.0357 309.5823 -49029.2790 -26957.5225 310.7708 -627.3661 -592.7955 311848.2049 23.9567 24.3936 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45820000 PRESSURE: 45820500 522.323 110.236 155.945 110.236 723.939 203.938 155.945 203.938 733.018 GPRESSURE: 45820500 436.673 92.8508 104.089 211.386 709.254 349.823 21.3671 137.206 875.616 PRESSAVG: 45820500 -24.3444 -1.61749 64.7217 -1.61749 58.9539 -39.2947 64.7217 -39.2947 2.39755 GPRESSAVG: 45820500 -24.3871 0.444862 62.6678 -0.303804 57.0735 -39.1897 65.8668 -37.2358 1.31713 TIMING: 45820500 CPU: 41723.4, 0.0090087/step Wall: 41723.4, 0.0090087/step, 10.4589 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45820500 1878.9408 10238.3939 6859.0155 92.3053 -67397.2041 -821.8953 0.0000 0.0000 21999.5666 -27150.8773 310.8870 -49150.4439 -26974.6795 311.1649 659.7600 673.8476 309888.2344 12.3357 11.3345 PRESSURE: 45821000 330.248 109.839 158.008 109.839 -733.567 159.537 158.008 159.537 283.541 GPRESSURE: 45821000 414.712 114.013 -28.469 33.2477 -711.584 154.071 94.1408 265.617 222.567 PRESSAVG: 45821000 -10.1057 15.4945 -6.60959 15.4945 -38.7324 46.3616 -6.60959 46.3616 -19.072 GPRESSAVG: 45821000 -12.3752 12.6723 -7.88296 18.1023 -38.0735 44.855 -6.09012 46.5373 -17.688 TIMING: 45821000 CPU: 41727.9, 0.00893384/step Wall: 41727.9, 0.00893384/step, 10.3707 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45821000 1850.2389 10354.3531 6864.1091 74.3844 -67955.8391 -452.5869 0.0000 0.0000 22063.7955 -27201.5451 311.7946 -49265.3406 -27032.4363 310.9539 -39.9258 -24.7684 310081.9683 -22.6367 -22.7122 LDB: ============= START OF LOAD BALANCING ============== 41732.5 LDB: ============== END OF LOAD BALANCING =============== 41732.5 LDB: =============== DONE WITH MIGRATION ================ 41732.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41732.8 LDB: Largest compute 2557 load 0.037367 is 12.4% of average load 0.302415 LDB: Average compute 0.011405 is 3.8% of average load 0.302415 LDB: TIME 41732.8 LOAD: AVG 0.302415 MAX 0.32948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41732.9 LOAD: AVG 0.302415 MAX 0.32948 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41732.9 LOAD: AVG 0.302415 MAX 0.319868 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41732.9 LDB: =============== DONE WITH MIGRATION ================ 41732.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45821500 506.857 173.384 -258.553 173.384 -173.44 368.996 -258.553 368.996 696.13 GPRESSURE: 45821500 379.286 25.9754 -250.997 178.703 2.4213 209.926 -126.943 339.207 709.377 PRESSAVG: 45821500 19.3123 60.5758 50.2129 60.5758 -58.1274 15.1692 50.2129 15.1692 -26.3382 GPRESSAVG: 45821500 19.7194 59.9638 49.6203 57.8924 -57.4918 15.7989 49.1525 15.043 -27.4487 TIMING: 45821500 CPU: 41732.3, 0.00894404/step Wall: 41732.3, 0.00894404/step, 10.3813 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45821500 1879.9934 10433.2426 6889.8571 82.9382 -67870.5182 -545.1502 0.0000 0.0000 21996.5571 -27133.0799 310.8445 -49129.6370 -26961.3349 309.8243 343.1822 363.6948 310018.6129 -21.7178 -21.7404 PRESSURE: 45822000 -222.672 -432.347 104.642 -432.347 66.8037 191.062 104.642 191.062 226.462 GPRESSURE: 45822000 -252.994 -410.032 126.606 -253.496 272.808 247.506 -73.3096 167.732 89.362 PRESSAVG: 45822000 -13.3109 15.1713 20.1221 15.1713 -8.06256 -23.3822 20.1221 -23.3822 -11.4566 GPRESSAVG: 45822000 -12.5458 14.96 17.4264 16.4528 -6.57051 -22.2841 20.2908 -23.6437 -10.8158 TIMING: 45822000 CPU: 41736.8, 0.00897088/step Wall: 41736.8, 0.00897088/step, 10.4112 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45822000 1909.8203 10402.3479 6902.7181 93.2000 -67809.3764 -572.2172 0.0000 0.0000 21856.0674 -27217.4400 308.8591 -49073.5073 -27044.2369 309.2580 23.5313 36.3918 312029.9301 -10.9433 -9.9774 PRESSURE: 45822500 -36.5183 -312.824 247.578 -312.824 523.162 -147.534 247.578 -147.534 276.914 GPRESSURE: 45822500 -56.5976 -54.8724 145.514 -347.415 567.423 -300.274 111.509 -149.812 350.327 PRESSAVG: 45822500 26.934 104.084 46.3126 104.084 -19.4943 -16.3155 46.3126 -16.3155 -10.5794 GPRESSAVG: 45822500 27.3412 106.663 45.8165 103.101 -19.3948 -17.3517 47.9897 -17.3455 -9.72558 TIMING: 45822500 CPU: 41741.3, 0.00892135/step Wall: 41741.3, 0.00892134/step, 10.3525 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45822500 1865.5633 10212.8569 6898.1351 74.8333 -67877.5798 -453.9939 0.0000 0.0000 22022.3404 -27257.8447 311.2088 -49280.1851 -27078.4786 309.7219 254.5193 287.0510 309777.7556 -1.0466 -0.5931 LDB: ============= START OF LOAD BALANCING ============== 41746.8 LDB: ============== END OF LOAD BALANCING =============== 41746.8 LDB: =============== DONE WITH MIGRATION ================ 41746.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41747.2 LDB: Largest compute 100 load 0.036045 is 11.9% of average load 0.301910 LDB: Average compute 0.011349 is 3.8% of average load 0.301910 LDB: TIME 41747.2 LOAD: AVG 0.30191 MAX 0.32918 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41747.2 LOAD: AVG 0.30191 MAX 0.32918 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41747.2 LOAD: AVG 0.30191 MAX 0.319772 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41747.2 LDB: =============== DONE WITH MIGRATION ================ 41747.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45823000 17.5877 103.997 -276.433 103.997 374.67 125.917 -276.433 125.917 149.275 GPRESSURE: 45823000 173.744 243.356 -127.642 121.483 325.039 108.978 -36.3392 0.473442 113.029 PRESSAVG: 45823000 -6.62391 96.3158 18.2334 96.3158 33.1362 14.5809 18.2334 14.5809 -21.3461 GPRESSAVG: 45823000 -4.66426 93.8982 20.7241 95.6964 29.8051 14.6414 20.9428 15.4911 -22.4229 TIMING: 45823000 CPU: 41745.8, 0.00896394/step Wall: 41745.8, 0.00896394/step, 10.4007 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45823000 1872.2846 10298.2042 6907.2789 79.8411 -67869.6110 -604.4357 0.0000 0.0000 21894.9102 -27421.5277 309.4080 -49316.4379 -27253.4310 309.2373 180.5110 203.9375 310694.7406 1.7221 0.9060 PRESSURE: 45823500 -102.667 193.72 15.7537 193.72 -573.389 -140.48 15.7537 -140.48 1.37658 GPRESSURE: 45823500 -103.366 43.4166 -97.5585 244.819 -428.422 -55.174 -69.5468 -235.865 -123.791 PRESSAVG: 45823500 10.4135 35.6111 4.82437 35.6111 19.7478 20.8269 4.82437 20.8269 5.21467 GPRESSAVG: 45823500 12.0443 35.2606 6.39647 36.9949 18.7611 22.0236 3.07191 19.3752 5.57123 TIMING: 45823500 CPU: 41750.2, 0.00892434/step Wall: 41750.2, 0.00892434/step, 10.3535 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45823500 1864.6518 10327.4153 6892.3598 86.0493 -67802.0948 -585.4979 0.0000 0.0000 22071.0401 -27146.0764 311.8970 -49217.1165 -26980.2380 309.6004 -224.8933 -218.5266 310743.2363 11.7920 12.1256 PRESSURE: 45824000 282.868 274.587 57.2661 274.587 67.9915 -235.475 57.2661 -235.475 281.049 GPRESSURE: 45824000 345.436 245.261 137.029 277.447 91.1819 -9.90398 33.9817 -343.126 262.413 PRESSAVG: 45824000 -24.7983 90.6959 14.1018 90.6959 -19.3745 2.72368 14.1018 2.72368 0.810006 GPRESSAVG: 45824000 -24.4764 88.6052 14.7952 89.8894 -19.6979 2.88425 14.2584 1.36005 2.40143 TIMING: 45824000 CPU: 41754.7, 0.00891424/step Wall: 41754.7, 0.00891424/step, 10.3405 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45824000 1868.8058 10167.5034 6864.1904 83.9209 -67793.7702 -480.3173 0.0000 0.0000 21800.6048 -27489.0623 308.0754 -49289.6671 -27315.6956 309.6381 210.6361 233.0101 311547.0933 -14.4543 -13.9243 PRESSURE: 45824500 84.967 301.932 83.9551 301.932 313.195 -178.332 83.9551 -178.332 196.624 GPRESSURE: 45824500 -149.175 301.071 196.534 450.752 589.322 -4.71231 228.839 -142.312 188.968 PRESSAVG: 45824500 -17.8485 38.9218 -10.6526 38.9218 34.0071 -7.51453 -10.6526 -7.51453 8.90178 GPRESSAVG: 45824500 -18.338 38.7753 -10.4872 39.9702 35.362 -5.56898 -9.34359 -6.01506 11.0676 TIMING: 45824500 CPU: 41759.1, 0.0088945/step Wall: 41759.1, 0.0088945/step, 10.3164 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45824500 1913.2753 10423.4266 6826.3827 74.5623 -67925.7017 -583.9324 0.0000 0.0000 21841.3788 -27430.6084 308.6516 -49271.9872 -27251.9502 309.3632 198.2620 209.7047 312010.7916 8.3534 9.3639 LDB: ============= START OF LOAD BALANCING ============== 41761.1 LDB: ============== END OF LOAD BALANCING =============== 41761.1 LDB: =============== DONE WITH MIGRATION ================ 41761.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41761.4 LDB: Largest compute 280 load 0.038901 is 12.9% of average load 0.301238 LDB: Average compute 0.011354 is 3.8% of average load 0.301238 LDB: TIME 41761.4 LOAD: AVG 0.301238 MAX 0.326834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41761.4 LOAD: AVG 0.301238 MAX 0.326834 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41761.4 LOAD: AVG 0.301238 MAX 0.319275 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41761.5 LDB: =============== DONE WITH MIGRATION ================ 41761.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45825000 WRITING COORDINATES TO RESTART FILE AT STEP 45825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45825000 211.307 -27.5681 218.673 -27.5681 -193.78 -54.8541 218.673 -54.8541 509.955 GPRESSURE: 45825000 470.048 -72.2278 88.1052 -111.563 -368.841 82.596 204.076 88.7095 436.737 PRESSAVG: 45825000 -4.66264 11.8583 39.1038 11.8583 -29.9462 63.9369 39.1038 63.9369 -6.35866 GPRESSAVG: 45825000 -2.89246 12.8226 41.0284 10.2727 -32.0693 64.0589 38.4648 63.9977 -7.47202 TIMING: 45825000 CPU: 41763.6, 0.00898049/step Wall: 41763.6, 0.00898048/step, 10.4149 hours remaining, 3762.855469 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: 45825000 1863.2147 10412.1289 6929.5093 75.6807 -67812.6731 -500.0313 0.0000 0.0000 22014.4745 -27017.6963 311.0977 -49032.1708 -26843.2858 309.7622 175.8275 179.3148 312647.3086 -13.6558 -14.1446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45825000 PRESSURE: 45825500 -914.323 212.029 137.853 212.029 -416.541 -63.8524 137.853 -63.8524 -45.8334 GPRESSURE: 45825500 -712.635 -37.8605 78.7993 162.39 -492.247 -91.1062 138.448 -2.57085 -77.7813 PRESSAVG: 45825500 34.5864 6.31601 72.3646 6.31601 -16.1308 -1.53946 72.3646 -1.53946 -7.90022 GPRESSAVG: 45825500 35.3108 6.89088 69.6725 6.01022 -16.9457 -3.09378 72.305 -1.3107 -7.51093 TIMING: 45825500 CPU: 41768.1, 0.00898352/step Wall: 41768.1, 0.00898352/step, 10.4171 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45825500 1888.1344 10408.7158 6860.2085 78.7014 -67402.0018 -842.8666 0.0000 0.0000 21805.6444 -27203.4639 308.1466 -49009.1083 -27035.4372 310.1741 -458.8992 -427.5546 312547.3318 3.5185 3.6181 PRESSURE: 45826000 -247.179 -264.136 -38.2943 -264.136 207.809 259.857 -38.2943 259.857 -108.967 GPRESSURE: 45826000 -216.373 -201.287 33.8041 -251.457 140.242 212.077 217.765 64.6388 -51.9783 PRESSAVG: 45826000 33.9601 -1.47091 58.8434 -1.47091 -16.6391 -24.6959 58.8434 -24.6959 0.647833 GPRESSAVG: 45826000 32.5798 -1.42672 59.4957 -2.53446 -17.5935 -25.979 61.5433 -26.632 2.12239 TIMING: 45826000 CPU: 41772.6, 0.0089317/step Wall: 41772.6, 0.0089317/step, 10.3558 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45826000 1857.9442 10383.7600 6919.5348 88.9791 -67772.5341 -525.7076 0.0000 0.0000 21793.8660 -27254.1577 307.9801 -49048.0236 -27083.2540 309.8780 -49.4455 -42.7030 311261.7179 5.9896 5.7029 LDB: ============= START OF LOAD BALANCING ============== 41775.4 LDB: ============== END OF LOAD BALANCING =============== 41775.4 LDB: =============== DONE WITH MIGRATION ================ 41775.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41775.8 LDB: Largest compute 280 load 0.041142 is 13.7% of average load 0.300867 LDB: Average compute 0.011340 is 3.8% of average load 0.300867 LDB: TIME 41775.8 LOAD: AVG 0.300867 MAX 0.326972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41775.8 LOAD: AVG 0.300867 MAX 0.326972 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41775.8 LOAD: AVG 0.300867 MAX 0.318867 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41775.8 LDB: =============== DONE WITH MIGRATION ================ 41775.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45826500 -275.692 183.55 218.798 183.55 85.3398 127.094 218.798 127.094 131.455 GPRESSURE: 45826500 -184.892 204.199 360.913 271.127 49.8515 126.851 259.905 206 129.386 PRESSAVG: 45826500 4.63353 -34.8322 15.3689 -34.8322 -13.9474 45.8613 15.3689 45.8613 10.1276 GPRESSAVG: 45826500 4.80663 -35.9724 14.4175 -33.3015 -13.5631 45.0077 15.1429 44.712 8.95906 TIMING: 45826500 CPU: 41777, 0.0089183/step Wall: 41777, 0.0089183/step, 10.339 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45826500 1909.4486 10280.9723 6873.3640 89.8080 -67555.0059 -731.2579 0.0000 0.0000 21882.4993 -27250.1716 309.2326 -49132.6709 -27081.1664 309.1955 -19.6323 -1.8849 311257.1832 0.2712 0.0675 PRESSURE: 45827000 -353.036 363.291 -268.678 363.291 -815.622 349.623 -268.678 349.623 -271.798 GPRESSURE: 45827000 -380.57 251.24 -296.129 275.288 -645.446 224.392 -71.5938 291.632 -320.642 PRESSAVG: 45827000 18.3982 -7.46776 -34.5338 -7.46776 -14.4288 10.9526 -34.5338 10.9526 -9.77824 GPRESSAVG: 45827000 17.3634 -7.27507 -33.3171 -6.35744 -11.8352 11.0348 -35.5633 12.7181 -10.8722 TIMING: 45827000 CPU: 41781.5, 0.00896301/step Wall: 41781.5, 0.00896301/step, 10.3896 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45827000 1915.4411 10471.2876 6852.2769 83.6824 -67575.0806 -841.8321 0.0000 0.0000 22008.1477 -27086.0770 311.0082 -49094.2247 -26914.8315 311.1555 -480.1520 -448.8862 310573.7527 -1.9363 -1.7813 PRESSURE: 45827500 -218.757 243.319 -74.7385 243.319 -74.3956 1.49728 -74.7385 1.49728 284.018 GPRESSURE: 45827500 -252.852 252.225 36.4494 269.176 -85.8328 -136.624 -124.36 0.0754783 371.56 PRESSAVG: 45827500 -111.331 -51.0833 -11.3939 -51.0833 67.3865 21.1708 -11.3939 21.1708 24.6014 GPRESSAVG: 45827500 -109.875 -50.1985 -12.7367 -49.5113 67.7561 20.6953 -13.3243 19.5523 23.9529 TIMING: 45827500 CPU: 41786, 0.00890282/step Wall: 41786, 0.00890282/step, 10.3186 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45827500 1850.9235 10425.4538 6853.4843 75.5029 -67301.7661 -930.2519 0.0000 0.0000 21950.7366 -27075.9167 310.1969 -49026.6534 -26899.8167 311.7627 -3.0448 10.9586 310454.1794 -6.4476 -6.0552 LDB: ============= START OF LOAD BALANCING ============== 41789.7 LDB: ============== END OF LOAD BALANCING =============== 41789.7 LDB: =============== DONE WITH MIGRATION ================ 41789.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41790.1 LDB: Largest compute 280 load 0.041585 is 13.7% of average load 0.302871 LDB: Average compute 0.011389 is 3.8% of average load 0.302871 LDB: TIME 41790.1 LOAD: AVG 0.302871 MAX 0.326021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41790.1 LOAD: AVG 0.302871 MAX 0.326021 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41790.1 LOAD: AVG 0.302871 MAX 0.320937 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41790.1 LDB: =============== DONE WITH MIGRATION ================ 41790.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45828000 -132.401 271.6 155.467 271.6 14.7204 127.62 155.467 127.62 -29.7294 GPRESSURE: 45828000 -106.738 295.395 225.881 167.744 124.374 208.633 62.3827 167.835 -97.4088 PRESSAVG: 45828000 -86.4522 -21.8614 17.0685 -21.8614 110.845 -51.7326 17.0685 -51.7326 -7.31357 GPRESSAVG: 45828000 -86.7681 -21.6623 17.7105 -24.0075 110.957 -51.691 18.1687 -52.968 -7.60799 TIMING: 45828000 CPU: 41790.5, 0.00902238/step Wall: 41790.5, 0.00902238/step, 10.4559 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45828000 1901.6451 10358.8668 6870.3745 71.3999 -67734.0542 -742.0815 0.0000 0.0000 22012.4099 -27261.4394 311.0685 -49273.8493 -27083.7635 310.6065 -49.1366 -26.5910 311274.1717 5.6932 5.5271 PRESSURE: 45828500 62.749 385.181 251.892 385.181 158.442 7.82799 251.892 7.82799 209.223 GPRESSURE: 45828500 150.605 285.392 154.85 160.528 149.476 -35.2772 -6.99571 -70.8095 168.437 PRESSAVG: 45828500 9.32375 -27.8343 -51.4516 -27.8343 -32.158 -71.5446 -51.4516 -71.5446 13.2761 GPRESSAVG: 45828500 9.12272 -27.6778 -53.955 -27.0695 -33.7527 -70.9111 -50.7817 -73.3451 13.6999 TIMING: 45828500 CPU: 41794.9, 0.00891654/step Wall: 41794.9, 0.00891654/step, 10.332 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45828500 1899.8763 10356.9117 6827.3828 80.1968 -67630.7320 -679.5876 0.0000 0.0000 22074.6472 -27071.3047 311.9480 -49145.9519 -26897.4466 311.0911 143.4712 156.1726 311026.4580 -3.1860 -3.6434 PRESSURE: 45829000 134.195 -191.738 98.0899 -191.738 -469.964 344.045 98.0899 344.045 -109.416 GPRESSURE: 45829000 116.81 -23.7026 218.75 -239.09 -363.674 405.977 163.381 335.197 -115.445 PRESSAVG: 45829000 -13.0908 -3.94989 12.2019 -3.94989 12.4903 -13.1549 12.2019 -13.1549 17.2797 GPRESSAVG: 45829000 -14.2427 -2.23007 13.3627 -3.97579 14.0693 -12.4507 12.4414 -16.3057 17.91 TIMING: 45829000 CPU: 41799.4, 0.00890817/step Wall: 41799.4, 0.00890817/step, 10.3211 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45829000 1882.4082 10492.9832 6834.3463 103.7293 -67838.9705 -537.7688 0.0000 0.0000 22070.8594 -26992.4129 311.8945 -49063.2723 -26819.3609 311.8824 -148.3951 -120.7698 310629.5139 5.5597 5.9122 LDB: ============= START OF LOAD BALANCING ============== 41804 LDB: ============== END OF LOAD BALANCING =============== 41804 LDB: =============== DONE WITH MIGRATION ================ 41804 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41804.4 LDB: Largest compute 280 load 0.039818 is 13.2% of average load 0.301860 LDB: Average compute 0.011379 is 3.8% of average load 0.301860 LDB: TIME 41804.4 LOAD: AVG 0.30186 MAX 0.327859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41804.4 LOAD: AVG 0.30186 MAX 0.327859 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41804.4 LOAD: AVG 0.30186 MAX 0.318756 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41804.4 LDB: =============== DONE WITH MIGRATION ================ 41804.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45829500 -168.284 -130.904 151.256 -130.904 -334.663 148.121 151.256 148.121 -85.8338 GPRESSURE: 45829500 -273.461 -116.037 117.782 -125.446 -164.502 155.217 9.29489 -31.1598 -122.553 PRESSAVG: 45829500 -74.0828 -12.632 22.3269 -12.632 69.0727 -32.5712 22.3269 -32.5712 -4.28419 GPRESSAVG: 45829500 -73.8836 -12.1451 22.5942 -12.0458 66.6256 -33.1059 23.5421 -35.1155 -4.40917 TIMING: 45829500 CPU: 41803.9, 0.00896714/step Wall: 41803.9, 0.00896714/step, 10.3882 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45829500 1875.7341 10316.7693 6824.7529 82.4733 -67661.7251 -698.7716 0.0000 0.0000 21903.7626 -27357.0044 309.5331 -49260.7671 -27184.8562 310.8430 -196.2603 -186.8385 311697.7966 -3.0981 -3.8891 WRITING COORDINATES TO DCD FILE AT STEP 45830000 WRITING COORDINATES TO RESTART FILE AT STEP 45830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45830000 304.935 48.6114 199.808 48.6114 314.152 8.49904 199.808 8.49904 77.3552 GPRESSURE: 45830000 363.09 109.51 91.9937 172.035 353.108 -67.7514 313.569 293.508 -10.8568 PRESSAVG: 45830000 -65.8693 7.84689 -43.1291 7.84689 75.2833 19.0106 -43.1291 19.0106 -1.05459 GPRESSAVG: 45830000 -66.7235 7.10258 -43.6842 8.41824 75.6412 19.1883 -43.2952 18.9335 0.53383 TIMING: 45830000 CPU: 41808.3, 0.00892854/step Wall: 41808.3, 0.00892854/step, 10.3422 hours remaining, 3762.855469 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: 45830000 1836.0560 10444.0633 6820.8047 83.2151 -67536.0124 -690.3409 0.0000 0.0000 21915.6709 -27126.5432 309.7014 -49042.2141 -26958.6784 310.3100 232.1475 235.1139 311082.2547 2.7865 3.1505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45830000 PRESSURE: 45830500 -27.0899 -185.162 -131.543 -185.162 235.185 336.729 -131.543 336.729 880.241 GPRESSURE: 45830500 83.1635 -143.081 -163.977 -239.109 212.04 280.754 4.68652 165.366 906.322 PRESSAVG: 45830500 -4.58394 21.7531 -13.4613 21.7531 16.8226 -11.9908 -13.4613 -11.9908 -6.87707 GPRESSAVG: 45830500 -5.67294 21.6736 -14.3332 19.6149 17.1156 -11.8378 -14.5074 -10.4801 -7.14616 TIMING: 45830500 CPU: 41812.8, 0.00890116/step Wall: 41812.8, 0.00890116/step, 10.3093 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45830500 1887.5359 10276.6499 6825.4871 81.0196 -68020.8231 -438.2784 0.0000 0.0000 22196.3509 -27192.0581 313.6678 -49388.4090 -27014.2158 311.0680 362.7784 400.5086 311155.4164 1.7872 1.4322 LDB: ============= START OF LOAD BALANCING ============== 41818.3 LDB: ============== END OF LOAD BALANCING =============== 41818.3 LDB: =============== DONE WITH MIGRATION ================ 41818.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41818.7 LDB: Largest compute 280 load 0.039007 is 13.0% of average load 0.300985 LDB: Average compute 0.011370 is 3.8% of average load 0.300985 LDB: TIME 41818.7 LOAD: AVG 0.300985 MAX 0.327344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41818.7 LOAD: AVG 0.300985 MAX 0.327344 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41818.7 LOAD: AVG 0.300985 MAX 0.318819 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41818.7 LDB: =============== DONE WITH MIGRATION ================ 41818.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45831000 -1.42212 -137.855 -111.231 -137.855 -265.214 -46.1871 -111.231 -46.1871 305.029 GPRESSURE: 45831000 -33.5705 -263.599 -105.697 -213.273 -378.366 153.462 -83.5236 -29.545 555.533 PRESSAVG: 45831000 15.0812 -7.27183 8.90465 -7.27183 -6.52712 -26.5735 8.90465 -26.5735 -20.9449 GPRESSAVG: 45831000 15.0611 -5.2438 8.91192 -6.6242 -6.08823 -26.6451 9.07905 -24.9825 -20.4381 TIMING: 45831000 CPU: 41817.3, 0.00894279/step Wall: 41817.3, 0.00894279/step, 10.3562 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45831000 1911.4432 10351.8016 6831.9156 94.4904 -67825.8421 -621.1296 0.0000 0.0000 22003.6202 -27253.7007 310.9443 -49257.3208 -27086.7003 310.4120 12.7974 47.8654 309966.4507 -4.1303 -3.8217 PRESSURE: 45831500 312.982 -80.0443 -330.971 -80.0443 715.497 87.7196 -330.971 87.7196 59.3559 GPRESSURE: 45831500 300.343 -177.825 -191.766 -248.655 666.445 -71.4537 -14.1968 -69.7159 130.922 PRESSAVG: 45831500 -71.3641 -32.5521 -33.4906 -32.5521 43.4426 -15.0828 -33.4906 -15.0828 -13.0676 GPRESSAVG: 45831500 -73.2062 -31.8157 -33.5174 -32.4773 43.7002 -14.8867 -32.9826 -15.5749 -13.3784 TIMING: 45831500 CPU: 41821.8, 0.0089901/step Wall: 41821.8, 0.0089901/step, 10.4098 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45831500 1877.2382 10508.7027 6900.0624 82.2963 -67776.8948 -601.1783 0.0000 0.0000 22021.6062 -26988.1673 311.1984 -49009.7735 -26815.3700 311.2949 362.6119 365.9032 309773.1292 -13.6630 -14.2948 PRESSURE: 45832000 -271.498 293.125 368.37 293.125 307.72 429.358 368.37 429.358 211.159 GPRESSURE: 45832000 -104.868 296.338 381.196 281.43 346.981 420.302 223.732 488.316 97.9087 PRESSAVG: 45832000 1.35041 -6.98073 45.2028 -6.98073 -25.5037 -44.1593 45.2028 -44.1593 9.81088 GPRESSAVG: 45832000 0.0249755 -8.37543 45.5584 -7.35893 -24.5374 -46.3379 43.4867 -45.0786 10.1922 TIMING: 45832000 CPU: 41826.2, 0.00893974/step Wall: 41826.2, 0.00893974/step, 10.3502 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45832000 1767.9988 10274.2331 6832.0073 88.0650 -67602.9065 -717.2931 0.0000 0.0000 22225.5303 -27132.3651 314.0802 -49357.8955 -26956.1080 312.0061 82.4604 113.3408 310402.2933 -4.7808 -4.7734 PRESSURE: 45832500 -408.646 -93.2686 -80.2513 -93.2686 71.3658 216.271 -80.2513 216.271 -817.714 GPRESSURE: 45832500 -410.398 -391.94 100.575 124.888 2.31583 156.92 -201.456 152.738 -765.875 PRESSAVG: 45832500 -30.6619 -21.9417 -84.1377 -21.9417 13.9123 -19.4092 -84.1377 -19.4092 10.6159 GPRESSAVG: 45832500 -29.9185 -19.2008 -84.8488 -22.8896 13.3536 -20.3595 -83.3406 -20.6795 10.9614 TIMING: 45832500 CPU: 41830.7, 0.00901728/step Wall: 41830.7, 0.00901728/step, 10.4388 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45832500 1874.8223 10425.7575 6818.5869 75.8213 -67593.3781 -703.7829 0.0000 0.0000 21993.7327 -27108.4402 310.8045 -49102.1729 -26938.0630 310.7244 -384.9982 -391.3189 312052.9669 -2.0445 -1.8678 LDB: ============= START OF LOAD BALANCING ============== 41832.7 LDB: ============== END OF LOAD BALANCING =============== 41832.7 LDB: =============== DONE WITH MIGRATION ================ 41832.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41833.1 LDB: Largest compute 280 load 0.040501 is 13.5% of average load 0.300607 LDB: Average compute 0.011349 is 3.8% of average load 0.300607 LDB: TIME 41833.1 LOAD: AVG 0.300607 MAX 0.332421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41833.1 LOAD: AVG 0.300607 MAX 0.332421 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41833.1 LOAD: AVG 0.300607 MAX 0.317826 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41833.1 LDB: =============== DONE WITH MIGRATION ================ 41833.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45833000 272.791 -42.5197 -9.22326 -42.5197 -303.045 207.22 -9.22326 207.22 -390.769 GPRESSURE: 45833000 223.96 -283.549 -73.1753 -1.71504 -326.379 180.152 26.8665 383.653 -249.32 PRESSAVG: 45833000 -1.82515 8.87739 18.416 8.87739 13.2996 21.5198 18.416 21.5198 -1.33386 GPRESSAVG: 45833000 0.485992 6.68148 18.7021 10.6754 12.1983 21.2718 16.003 21.3339 -1.66434 TIMING: 45833000 CPU: 41835.2, 0.00897279/step Wall: 41835.2, 0.00897279/step, 10.386 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45833000 1924.0247 10370.4382 6795.4082 80.6983 -67835.7721 -629.7849 0.0000 0.0000 21997.3808 -27297.6067 310.8561 -49294.9875 -27132.0073 310.8997 -140.3409 -117.2462 309979.3087 3.3802 3.6733 PRESSURE: 45833500 -534.699 44.5359 329.678 44.5359 -4.83677 168.221 329.678 168.221 68.3295 GPRESSURE: 45833500 -412.216 204.249 188.633 -70.636 88.4025 282.401 344.087 140.892 -100.244 PRESSAVG: 45833500 -90.4073 -23.063 -29.981 -23.063 60.8928 15.5112 -29.981 15.5112 -7.00659 GPRESSAVG: 45833500 -90.9398 -23.4569 -30.2141 -24.6091 60.8674 17.3299 -28.5151 14.4697 -9.29087 TIMING: 45833500 CPU: 41839.7, 0.00892702/step Wall: 41839.7, 0.00892702/step, 10.3318 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45833500 1926.0923 10322.4655 6850.0932 77.4606 -68038.5636 -554.0700 0.0000 0.0000 22024.3333 -27392.1887 311.2370 -49416.5220 -27220.5530 310.5012 -157.0687 -141.3524 309851.3179 -12.1737 -13.1211 PRESSURE: 45834000 19.0067 -744.716 165.307 -744.716 -165.481 95.6937 165.307 95.6937 214.306 GPRESSURE: 45834000 209.467 -557.486 -174.967 -552.837 -274.269 -4.39342 17.3172 130.71 165.488 PRESSAVG: 45834000 -24.6776 7.49499 -63.2432 7.49499 64.5216 4.65789 -63.2432 4.65789 13.0849 GPRESSAVG: 45834000 -24.486 6.30797 -63.9626 8.81529 61.6049 3.04957 -63.2275 6.1561 13.7853 TIMING: 45834000 CPU: 41844.2, 0.00896377/step Wall: 41844.2, 0.00896377/step, 10.3731 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45834000 1873.5439 10277.9430 6811.6795 77.1736 -67991.1998 -505.0076 0.0000 0.0000 22168.4337 -27287.4337 313.2733 -49455.8673 -27119.0841 309.8571 22.6104 33.5622 309213.2078 17.6429 16.9681 LDB: ============= START OF LOAD BALANCING ============== 41847 LDB: ============== END OF LOAD BALANCING =============== 41847 LDB: =============== DONE WITH MIGRATION ================ 41847 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41847.4 LDB: Largest compute 110 load 0.037043 is 12.3% of average load 0.301817 LDB: Average compute 0.011417 is 3.8% of average load 0.301817 LDB: TIME 41847.4 LOAD: AVG 0.301817 MAX 0.325571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41847.4 LOAD: AVG 0.301817 MAX 0.325571 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41847.4 LOAD: AVG 0.301817 MAX 0.319554 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41847.4 LDB: =============== DONE WITH MIGRATION ================ 41847.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45834500 -615.864 -351.348 196.284 -351.348 111.354 -181.991 196.284 -181.991 -346.454 GPRESSURE: 45834500 -655.963 -292.193 345.294 -173.682 166.233 -79.5848 303.778 23.0654 -280.784 PRESSAVG: 45834500 -25.1739 20.192 31.6492 20.192 38.7228 14.9054 31.6492 14.9054 4.29916 GPRESSAVG: 45834500 -24.2614 18.823 31.2153 19.6988 39.1793 15.3443 29.5823 15.2211 5.42683 TIMING: 45834500 CPU: 41848.7, 0.00898633/step Wall: 41848.7, 0.00898633/step, 10.3979 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45834500 1796.7292 10418.0811 6826.8479 77.6503 -67666.7242 -857.6597 0.0000 0.0000 22028.4564 -27376.6190 311.2952 -49405.0754 -27205.9792 310.0967 -283.6547 -256.8382 310622.1827 5.9493 6.7816 WRITING COORDINATES TO DCD FILE AT STEP 45835000 WRITING COORDINATES TO RESTART FILE AT STEP 45835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45835000 -381.371 10.6142 -167.037 10.6142 -107.496 7.81505 -167.037 7.81505 -240.157 GPRESSURE: 45835000 -346.83 -86.3251 -109.95 131.663 -94.7674 -16.5233 -173.126 -62.6233 -208.161 PRESSAVG: 45835000 52.1752 -8.13895 26.9671 -8.13895 20.8038 -26.475 26.9671 -26.475 -27.4251 GPRESSAVG: 45835000 49.5311 -9.59475 28.3656 -8.70484 20.3785 -25.9743 28.1693 -26.581 -28.0849 TIMING: 45835000 CPU: 41853.2, 0.00899408/step Wall: 41853.2, 0.00899408/step, 10.4057 hours remaining, 3762.855469 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: 45835000 1887.0414 10321.7314 6851.1104 75.9119 -67666.7483 -657.6191 0.0000 0.0000 22021.4466 -27167.1257 311.1962 -49188.5723 -26985.2718 312.0375 -243.0077 -216.5860 310505.4624 15.1846 13.9416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45835000 PRESSURE: 45835500 -162.406 3.335 -353.47 3.335 -233.988 0.257279 -353.47 0.257279 -370.341 GPRESSURE: 45835500 -269.77 79.438 -475.555 -91.178 -91.8873 -13.8325 -71.5845 -115.16 -329.928 PRESSAVG: 45835500 29.3076 31.2896 19.8213 31.2896 -44.612 17.8534 19.8213 17.8534 -13.781 GPRESSAVG: 45835500 27.7435 29.7276 20.2889 31.3215 -43.7907 18.128 18.2724 15.3587 -14.5076 TIMING: 45835500 CPU: 41857.6, 0.00890018/step Wall: 41857.6, 0.00890018/step, 10.2958 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45835500 1946.6337 10416.0037 6826.3311 81.7686 -67854.4184 -540.4469 0.0000 0.0000 21897.6627 -27226.4655 309.4469 -49124.1282 -27058.8158 310.4432 -255.5784 -230.5285 310194.5730 -9.6951 -10.1849 LDB: ============= START OF LOAD BALANCING ============== 41861.3 LDB: ============== END OF LOAD BALANCING =============== 41861.3 LDB: =============== DONE WITH MIGRATION ================ 41861.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41861.7 LDB: Largest compute 280 load 0.038110 is 12.6% of average load 0.302393 LDB: Average compute 0.011367 is 3.8% of average load 0.302393 LDB: TIME 41861.7 LOAD: AVG 0.302393 MAX 0.325319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41861.7 LOAD: AVG 0.302393 MAX 0.325319 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41861.7 LOAD: AVG 0.302393 MAX 0.319473 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41861.7 LDB: =============== DONE WITH MIGRATION ================ 41861.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45836000 -340.31 379.665 -58.7468 379.665 84.9735 154.878 -58.7468 154.878 -36.8194 GPRESSURE: 45836000 -247.176 229.787 -88.5187 253.012 41.9667 -8.23385 36.1039 -38.1733 -28.4254 PRESSAVG: 45836000 -26.471 -8.00759 12.942 -8.00759 27.9376 -2.52787 12.942 -2.52787 8.43349 GPRESSAVG: 45836000 -26.6028 -7.00656 13.1751 -7.80643 25.4682 -3.37387 14.529 -2.16133 8.77816 TIMING: 45836000 CPU: 41862.1, 0.00896842/step Wall: 41862.1, 0.00896842/step, 10.3735 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45836000 1871.5493 10370.0283 6863.1989 97.5169 -67956.0365 -603.8414 0.0000 0.0000 21996.6227 -27360.9619 310.8454 -49357.5846 -27186.3934 310.6144 -97.3854 -77.8784 310341.5391 3.3000 2.5478 PRESSURE: 45836500 -282.076 223.114 44.8117 223.114 205.22 41.4865 44.8117 41.4865 -280.05 GPRESSURE: 45836500 -176.904 154.398 115.136 214.37 186.889 86.2254 -32.5671 108.38 -317.224 PRESSAVG: 45836500 -32.9027 11.7782 23.0897 11.7782 25.8613 33.7664 23.0897 33.7664 -0.710161 GPRESSAVG: 45836500 -32.7793 9.86392 23.5938 12.171 24.2358 32.3492 23.314 31.7809 1.68495 TIMING: 45836500 CPU: 41866.6, 0.00899383/step Wall: 41866.6, 0.00899383/step, 10.4016 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45836500 1909.5729 10371.1654 6832.9320 84.5926 -67745.2932 -516.9603 0.0000 0.0000 21987.8427 -27076.1479 310.7213 -49063.9906 -26896.3273 310.7689 -118.9686 -102.4130 311122.1186 -2.5839 -2.2862 PRESSURE: 45837000 -409.677 -285.564 -1.57017 -285.564 -573.208 23.3874 -1.57017 23.3874 -645.893 GPRESSURE: 45837000 -403.577 -196.049 151.261 -422.21 -446.951 46.6097 -171.146 -84.8237 -720.372 PRESSAVG: 45837000 6.75621 32.8277 -34.0438 32.8277 -15.2552 49.9771 -34.0438 49.9771 27.8763 GPRESSAVG: 45837000 8.20025 37.0387 -33.6185 30.4573 -15.587 49.9976 -35.2821 48.6474 28.6268 TIMING: 45837000 CPU: 41871.1, 0.00898853/step Wall: 41871.1, 0.00898853/step, 10.3942 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45837000 1869.7758 10393.5790 6855.7948 98.7135 -67873.8452 -749.2735 0.0000 0.0000 22116.1617 -27289.0938 312.5346 -49405.2556 -27113.1892 311.1974 -542.9261 -523.6335 311281.7751 6.4591 7.0800 LDB: ============= START OF LOAD BALANCING ============== 41875.7 LDB: ============== END OF LOAD BALANCING =============== 41875.7 LDB: =============== DONE WITH MIGRATION ================ 41875.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41876.1 LDB: Largest compute 280 load 0.038900 is 12.9% of average load 0.301525 LDB: Average compute 0.011375 is 3.8% of average load 0.301525 LDB: TIME 41876.1 LOAD: AVG 0.301525 MAX 0.327536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41876.1 LOAD: AVG 0.301525 MAX 0.327536 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41876.1 LOAD: AVG 0.301525 MAX 0.319541 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41876.1 LDB: =============== DONE WITH MIGRATION ================ 41876.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45837500 -182.367 -253.907 -103.267 -253.907 57.7709 -36.7244 -103.267 -36.7244 94.4267 GPRESSURE: 45837500 -90.924 16.0167 -374.179 -268.415 100.922 43.9783 -194.822 52.288 -11.5186 PRESSAVG: 45837500 55.3124 39.4661 -24.0505 39.4661 15.4262 39.3564 -24.0505 39.3564 -3.45839 GPRESSAVG: 45837500 55.5259 37.8983 -24.0623 40.4451 16.1687 38.3986 -22.7936 39.7968 -3.99416 TIMING: 45837500 CPU: 41875.6, 0.00901383/step Wall: 41875.6, 0.00901383/step, 10.4222 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45837500 1877.3145 10258.7094 6857.9794 71.9840 -67948.1127 -659.6232 0.0000 0.0000 22082.8638 -27458.8848 312.0641 -49541.7486 -27283.8014 310.1843 -10.0565 -0.5068 310678.1865 22.4267 22.5668 PRESSURE: 45838000 87.0473 202.931 250.838 202.931 785.971 -117.584 250.838 -117.584 -285.933 GPRESSURE: 45838000 38.2334 149.759 145.585 144.015 718.635 -163.818 233.659 -79.7156 -176.689 PRESSAVG: 45838000 -18.5983 29.9872 -12.4056 29.9872 9.42776 2.44944 -12.4056 2.44944 -13.9199 GPRESSAVG: 45838000 -17.991 30.3311 -12.7721 29.797 8.89963 3.87449 -10.7565 3.31071 -13.6926 TIMING: 45838000 CPU: 41880.1, 0.0089383/step Wall: 41880.1, 0.0089383/step, 10.3337 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45838000 1899.1048 10425.1796 6946.8313 84.7668 -67925.9584 -540.1107 0.0000 0.0000 21963.2003 -27146.9863 310.3731 -49110.1866 -26960.7257 311.0429 195.6949 193.3930 310998.8121 -7.6968 -7.5947 PRESSURE: 45838500 704.772 137.262 -95.1903 137.262 113.305 330.245 -95.1903 330.245 -233.979 GPRESSURE: 45838500 675.374 169.193 43.7866 14.3088 109.548 377.675 -54.1295 393.548 -120.395 PRESSAVG: 45838500 -6.94898 -3.25136 -27.8579 -3.25136 -42.171 33.3564 -27.8579 33.3564 4.07956 GPRESSAVG: 45838500 -7.2945 -3.07088 -28.8714 -1.00873 -41.0206 35.2975 -28.7154 31.209 2.9418 TIMING: 45838500 CPU: 41884.5, 0.00896852/step Wall: 41884.5, 0.00896852/step, 10.3674 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45838500 1842.4696 10346.2399 6845.3977 78.9146 -68112.3003 -494.0244 0.0000 0.0000 22298.2727 -27195.0301 315.1082 -49493.3028 -27022.0729 311.8724 194.6993 221.5089 309739.7498 -15.0135 -15.1244 LDB: ============= START OF LOAD BALANCING ============== 41890.1 LDB: ============== END OF LOAD BALANCING =============== 41890.1 LDB: =============== DONE WITH MIGRATION ================ 41890.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41890.4 LDB: Largest compute 90 load 0.039184 is 13.0% of average load 0.301629 LDB: Average compute 0.011325 is 3.8% of average load 0.301629 LDB: TIME 41890.4 LOAD: AVG 0.301629 MAX 0.33009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41890.4 LOAD: AVG 0.301629 MAX 0.33009 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41890.4 LOAD: AVG 0.301629 MAX 0.318991 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41890.5 LDB: =============== DONE WITH MIGRATION ================ 41890.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45839000 -160.298 -250.511 -239.788 -250.511 -461.161 275.883 -239.788 275.883 -342.901 GPRESSURE: 45839000 -260.463 -91.9453 -306.084 -157.763 -418.4 249.241 -561.355 197.628 -272.968 PRESSAVG: 45839000 8.29556 -26.3987 -101.531 -26.3987 -14.0855 38.9618 -101.531 38.9618 -4.67969 GPRESSAVG: 45839000 7.12004 -26.533 -98.2821 -24.7134 -15.2522 39.6564 -102.324 39.4816 -4.28312 TIMING: 45839000 CPU: 41889, 0.00899372/step Wall: 41889, 0.00899372/step, 10.3952 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45839000 1855.9034 10322.9770 6801.8321 83.8712 -67781.2455 -539.6747 0.0000 0.0000 22088.7360 -27167.6005 312.1471 -49256.3365 -26993.2472 311.1802 -321.4534 -317.2768 312289.2199 -3.4899 -4.1384 PRESSURE: 45839500 -153.339 249.851 -95.6889 249.851 101.944 -198.554 -95.6889 -198.554 -367.779 GPRESSURE: 45839500 -181.906 177.475 -80.4668 102.64 185.418 -303.938 -304.718 -150.43 -383.258 PRESSAVG: 45839500 -7.91382 -25.4505 -43.6643 -25.4505 47.1226 -0.719718 -43.6643 -0.719718 -29.0138 GPRESSAVG: 45839500 -6.52131 -26.8556 -44.7555 -25.6758 47.6531 -0.973575 -40.9853 -1.05783 -28.489 TIMING: 45839500 CPU: 41893.5, 0.00891929/step Wall: 41893.5, 0.0089193/step, 10.308 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45839500 1856.4553 10288.7959 6887.7166 83.3296 -67709.0046 -638.7400 0.0000 0.0000 21806.3783 -27425.0690 308.1569 -49231.4472 -27246.3551 310.5173 -139.7247 -126.5819 311237.1140 3.3983 4.2142 WRITING COORDINATES TO DCD FILE AT STEP 45840000 WRITING COORDINATES TO RESTART FILE AT STEP 45840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45840000 -67.4711 -226.145 327.705 -226.145 18.1278 565.039 327.705 565.039 -440.118 GPRESSURE: 45840000 -106.09 -355.867 188.057 -199.935 49.6041 654.813 348.564 434.209 -379.276 PRESSAVG: 45840000 -58.0482 -15.5236 46.4288 -15.5236 47.7958 3.37285 46.4288 3.37285 -44.6165 GPRESSAVG: 45840000 -57.4182 -15.1698 45.4112 -14.6723 48.9337 3.0402 45.611 1.95808 -44.7036 TIMING: 45840000 CPU: 41898, 0.0089406/step Wall: 41898, 0.0089406/step, 10.3314 hours remaining, 3762.855469 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: 45840000 1899.2647 10311.5450 6859.1232 79.7416 -68061.2852 -375.1417 0.0000 0.0000 21880.5787 -27406.1738 309.2055 -49286.7525 -27245.3811 309.5924 -163.1538 -145.2540 312369.0253 -18.2896 -17.7293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45840000 PRESSURE: 45840500 52.4705 -417.826 164.454 -417.826 175.627 -12.329 164.454 -12.329 146.439 GPRESSURE: 45840500 65.1417 -405.346 69.7926 -304.368 250.568 91.6394 27.9565 -128.646 132.576 PRESSAVG: 45840500 -63.4337 -53.918 -10.6869 -53.918 66.2105 91.0101 -10.6869 91.0101 -14.0379 GPRESSAVG: 45840500 -62.0094 -54.9759 -11.0161 -53.9108 66.3059 89.9237 -7.31032 92.7386 -12.1994 TIMING: 45840500 CPU: 41902.5, 0.00896746/step Wall: 41902.5, 0.00896746/step, 10.3612 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45840500 1848.4732 10398.7146 6849.8827 80.6836 -67628.0674 -677.4879 0.0000 0.0000 21855.7408 -27272.0604 308.8545 -49127.8011 -27104.4071 311.1938 124.8455 149.4284 312545.8752 -3.7537 -2.6343 LDB: ============= START OF LOAD BALANCING ============== 41904.4 LDB: ============== END OF LOAD BALANCING =============== 41904.4 LDB: =============== DONE WITH MIGRATION ================ 41904.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41904.8 LDB: Largest compute 90 load 0.038764 is 12.8% of average load 0.301697 LDB: Average compute 0.011367 is 3.8% of average load 0.301697 LDB: TIME 41904.8 LOAD: AVG 0.301697 MAX 0.329431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41904.8 LOAD: AVG 0.301697 MAX 0.329431 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41904.8 LOAD: AVG 0.301697 MAX 0.319613 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41904.8 LDB: =============== DONE WITH MIGRATION ================ 41904.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45841000 233.587 -122.312 254.04 -122.312 -557.738 227.964 254.04 227.964 -537.878 GPRESSURE: 45841000 112.268 -131.038 134.218 -193.571 -479.225 185.522 130.764 73.0172 -467.558 PRESSAVG: 45841000 -14.097 -81.4131 -28.9343 -81.4131 8.40143 63.1732 -28.9343 63.1732 -16.3141 GPRESSAVG: 45841000 -13.5248 -81.8111 -30.717 -82.6388 8.9354 63.2952 -31.4943 63.4469 -16.7143 TIMING: 45841000 CPU: 41906.9, 0.00894512/step Wall: 41906.9, 0.00894512/step, 10.3341 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45841000 1932.0839 10256.4306 6816.3062 84.0669 -67525.8367 -700.6744 0.0000 0.0000 21886.4514 -27251.1722 309.2885 -49137.6236 -27072.4008 309.6860 -287.3429 -278.1716 312553.4928 -7.3366 -7.1012 PRESSURE: 45841500 -787.741 100.62 488.037 100.62 -267.679 104.487 488.037 104.487 -234.556 GPRESSURE: 45841500 -597.791 93.7259 415.912 -297.23 -282.1 56.223 230.542 -169.855 -318.781 PRESSAVG: 45841500 23.6408 -6.11526 -32.2923 -6.11526 -8.05294 -28.1665 -32.2923 -28.1665 0.746527 GPRESSAVG: 45841500 24.0492 -4.89528 -30.5148 -5.30083 -8.33794 -28.3541 -31.7109 -30.0282 0.547375 TIMING: 45841500 CPU: 41911.4, 0.0089232/step Wall: 41911.4, 0.0089232/step, 10.3075 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45841500 1852.3681 10366.1566 6943.1743 88.3365 -67730.7513 -671.1698 0.0000 0.0000 21967.9424 -27183.9433 310.4401 -49151.8856 -27014.5976 311.7460 -429.9920 -399.5574 310944.0871 5.4448 5.4195 PRESSURE: 45842000 -652.27 -133.571 355.841 -133.571 -281.363 150.927 355.841 150.927 -515.902 GPRESSURE: 45842000 -503.444 -98.3947 209.808 65.3915 -303.028 12.9152 377.881 -41.1298 -606.062 PRESSAVG: 45842000 -4.5206 -44.6835 -17.6276 -44.6835 -18.6925 59.7503 -17.6276 59.7503 -27.5927 GPRESSAVG: 45842000 -4.73164 -44.9095 -18.8232 -44.6511 -18.1064 60.497 -18.4137 61.8605 -27.1759 TIMING: 45842000 CPU: 41915.9, 0.00893791/step Wall: 41915.9, 0.00893791/step, 10.3233 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45842000 1836.2043 10433.4346 6844.2607 84.3658 -67585.7381 -862.3273 0.0000 0.0000 22042.8708 -27206.9291 311.4989 -49249.8000 -27038.6263 310.7199 -483.1784 -470.8444 311050.3750 -16.9353 -16.6713 LDB: ============= START OF LOAD BALANCING ============== 41918.7 LDB: ============== END OF LOAD BALANCING =============== 41918.7 LDB: =============== DONE WITH MIGRATION ================ 41918.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41919 LDB: Largest compute 280 load 0.037745 is 12.5% of average load 0.300916 LDB: Average compute 0.011344 is 3.8% of average load 0.300916 LDB: TIME 41919.1 LOAD: AVG 0.300916 MAX 0.323869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41919.1 LOAD: AVG 0.300916 MAX 0.323869 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41919.1 LOAD: AVG 0.300916 MAX 0.31836 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41919.1 LDB: =============== DONE WITH MIGRATION ================ 41919.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45842500 191.153 323.874 68.7458 323.874 -261.752 -118.607 68.7458 -118.607 185.028 GPRESSURE: 45842500 32.8266 411.167 158.125 266.873 -116.017 -111.515 -198.673 -129.219 244.196 PRESSAVG: 45842500 29.8536 -85.5033 18.283 -85.5033 -47.734 2.89971 18.283 2.89971 -12.771 GPRESSAVG: 45842500 26.8898 -85.9977 18.0176 -85.6619 -46.067 1.27823 19.7425 4.53982 -12.084 TIMING: 45842500 CPU: 41920.4, 0.0089766/step Wall: 41920.4, 0.0089766/step, 10.3667 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45842500 1868.8659 10234.0425 6843.6524 85.7811 -67980.3712 -494.0020 0.0000 0.0000 22174.3364 -27267.6949 313.3567 -49442.0313 -27094.5444 311.0073 38.1428 53.6687 310606.8389 -10.2171 -10.4204 PRESSURE: 45843000 281.528 -397.962 -380.026 -397.962 279.833 -117.37 -380.026 -117.37 85.0578 GPRESSURE: 45843000 338.755 -390.489 -291.62 -351.95 421.35 6.69431 -397.937 -120.269 -46.6511 PRESSAVG: 45843000 -1.43063 -8.82119 -20.5209 -8.82119 13.7532 3.10243 -20.5209 3.10243 19.4755 GPRESSAVG: 45843000 -2.19022 -9.48857 -20.8828 -8.77538 13.4453 1.28353 -20.363 3.18482 19.9291 TIMING: 45843000 CPU: 41924.8, 0.00893547/step Wall: 41924.8, 0.00893547/step, 10.318 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45843000 1886.0561 10392.0373 6896.1159 84.0880 -68141.0484 -454.8766 0.0000 0.0000 21875.9502 -27461.6775 309.1401 -49337.6277 -27292.5117 310.6698 215.4730 237.8181 310265.3173 10.5994 10.3947 PRESSURE: 45843500 -419.353 68.2148 -78.1752 68.2148 -723.465 340.334 -78.1752 340.334 -451.914 GPRESSURE: 45843500 -596.708 289.685 -46.187 -71.9878 -524.191 471.637 -121.052 167.504 -470.61 PRESSAVG: 45843500 56.75 -22.8852 -39.9226 -22.8852 -51.4609 22.6339 -39.9226 22.6339 17.0676 GPRESSAVG: 45843500 57.7773 -22.4721 -39.8213 -23.5685 -52.4915 21.0896 -40.6277 25.8292 17.6152 TIMING: 45843500 CPU: 41929.3, 0.00891563/step Wall: 41929.3, 0.00891563/step, 10.2938 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45843500 1911.8779 10480.2641 6811.8596 85.8303 -67958.9965 -710.0517 0.0000 0.0000 22118.5792 -27260.6372 312.5688 -49379.2163 -27084.7152 311.0576 -531.5774 -530.5030 311323.9934 7.4522 7.6337 LDB: ============= START OF LOAD BALANCING ============== 41933 LDB: ============== END OF LOAD BALANCING =============== 41933 LDB: =============== DONE WITH MIGRATION ================ 41933 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41933.4 LDB: Largest compute 2485 load 0.037191 is 12.3% of average load 0.301455 LDB: Average compute 0.011340 is 3.8% of average load 0.301455 LDB: TIME 41933.4 LOAD: AVG 0.301455 MAX 0.323643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41933.4 LOAD: AVG 0.301455 MAX 0.323643 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41933.4 LOAD: AVG 0.301455 MAX 0.319149 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41933.4 LDB: =============== DONE WITH MIGRATION ================ 41933.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45844000 288.218 294.125 -50.1987 294.125 -269.637 -206.186 -50.1987 -206.186 189.425 GPRESSURE: 45844000 322.472 248.999 -10.4651 179.972 -256.575 -190.182 -125.441 -288.406 211.948 PRESSAVG: 45844000 -4.64446 -28.2621 3.9929 -28.2621 -14.0395 46.5279 3.9929 46.5279 11.0119 GPRESSAVG: 45844000 -6.37017 -28.9177 2.68177 -27.3373 -15.8518 46.8275 4.50227 44.8925 11.64 TIMING: 45844000 CPU: 41933.8, 0.00898003/step Wall: 41933.8, 0.00898003/step, 10.3669 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45844000 1824.2303 10458.4537 6880.1240 84.2361 -67985.2459 -499.0342 0.0000 0.0000 21901.3437 -27335.8924 309.4989 -49237.2361 -27171.5332 310.2691 69.3354 92.6151 310942.1326 -2.5574 -3.5273 PRESSURE: 45844500 -438.218 320.128 -30.0749 320.128 -78.3414 210.199 -30.0749 210.199 -155.309 GPRESSURE: 45844500 -365.078 266.65 -66.5775 161.37 -135.124 255.288 -216.077 244.776 -47.7297 PRESSAVG: 45844500 -52.1238 46.875 -4.73784 46.875 55.4548 -7.11583 -4.73784 -7.11583 -15.2163 GPRESSAVG: 45844500 -53.5017 46.1594 -3.76768 44.9469 53.6213 -8.56897 -5.76653 -5.24217 -17.0393 TIMING: 45844500 CPU: 41938.2, 0.0089111/step Wall: 41938.2, 0.0089111/step, 10.2861 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45844500 1847.8417 10462.0445 6816.9004 75.9997 -67947.6168 -519.5464 0.0000 0.0000 21918.8519 -27345.5251 309.7464 -49264.3770 -27173.0377 310.6528 -223.9561 -182.6439 310735.4114 -3.9618 -5.6399 WRITING COORDINATES TO DCD FILE AT STEP 45845000 WRITING COORDINATES TO RESTART FILE AT STEP 45845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45845000 -114.573 123.25 -51.0855 123.25 21.7932 213.41 -51.0855 213.41 244.554 GPRESSURE: 45845000 -33.5614 97.1191 -57.2321 130.982 127.138 13.9345 -22.368 263.911 119.527 PRESSAVG: 45845000 -32.1528 -5.26979 29.495 -5.26979 25.1887 91.2034 29.495 91.2034 8.44809 GPRESSAVG: 45845000 -34.7704 -7.23466 30.025 -4.29463 25.5719 91.0878 28.5659 91.7343 6.94565 TIMING: 45845000 CPU: 41942.7, 0.00895851/step Wall: 41942.7, 0.00895851/step, 10.3396 hours remaining, 3762.855469 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: 45845000 1880.5797 10424.0206 6820.5324 83.7226 -67945.1085 -523.8021 0.0000 0.0000 21842.4923 -27417.5630 308.6673 -49260.0554 -27252.2932 309.8969 50.5914 71.0346 310670.3301 0.4947 -0.7510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45845000 LDB: ============= START OF LOAD BALANCING ============== 41947.3 LDB: ============== END OF LOAD BALANCING =============== 41947.3 LDB: =============== DONE WITH MIGRATION ================ 41947.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41947.7 LDB: Largest compute 101 load 0.039376 is 13.1% of average load 0.301677 LDB: Average compute 0.011397 is 3.8% of average load 0.301677 LDB: TIME 41947.7 LOAD: AVG 0.301677 MAX 0.326412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41947.7 LOAD: AVG 0.301677 MAX 0.326412 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41947.7 LOAD: AVG 0.301677 MAX 0.318822 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41947.7 LDB: =============== DONE WITH MIGRATION ================ 41947.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45845500 162.487 -218.326 -25.4496 -218.326 -358.968 -120.787 -25.4496 -120.787 -246.423 GPRESSURE: 45845500 211.217 28.6692 -129.203 14.8965 -176.446 -133.428 -82.8505 -82.1139 -365.003 PRESSAVG: 45845500 96.4284 -35.567 -42.867 -35.567 -78.586 26.5998 -42.867 26.5998 -6.7111 GPRESSAVG: 45845500 96.2854 -33.0748 -44.1287 -32.9598 -78.4752 27.0019 -43.3329 26.2266 -6.12965 TIMING: 45845500 CPU: 41947.2, 0.00899382/step Wall: 41947.2, 0.00899382/step, 10.3791 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45845500 1899.7997 10321.3308 6791.6879 71.4409 -67999.0298 -492.6780 0.0000 0.0000 21860.7141 -27546.7344 308.9248 -49407.4485 -27381.9350 308.8947 -147.6346 -110.0773 310854.1862 3.7104 3.8935 PRESSURE: 45846000 -22.8644 -133.854 134.501 -133.854 286.487 22.981 134.501 22.981 129.123 GPRESSURE: 45846000 99.0188 -34.4639 85.0853 -243.041 271.604 255.927 123.245 -143.841 46.8231 PRESSAVG: 45846000 42.7419 -28.7958 -62.1825 -28.7958 18.7594 -79.6791 -62.1825 -79.6791 20.7678 GPRESSAVG: 45846000 44.5377 -27.6287 -62.4293 -32.8508 17.9426 -78.7185 -62.6615 -78.3469 21.6248 TIMING: 45846000 CPU: 41951.7, 0.00894185/step Wall: 41951.7, 0.00894185/step, 10.3179 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45846000 1853.3475 10368.7384 6889.8914 85.6853 -68106.9023 -446.0550 0.0000 0.0000 21933.8650 -27421.4297 309.9585 -49355.2947 -27251.9772 309.2593 130.9152 139.1486 309875.4615 27.4230 28.0350 PRESSURE: 45846500 -215.235 -199.143 -150.001 -199.143 204.999 -261.469 -150.001 -261.469 -122.019 GPRESSURE: 45846500 -109.074 61.7478 -226.812 -54.1634 152.312 -172.149 62.2365 -188.826 -156.195 PRESSAVG: 45846500 -90.5081 -46.9921 -61.6572 -46.9921 53.8468 -87.9238 -61.6572 -87.9238 15.9133 GPRESSAVG: 45846500 -91.7541 -46.2854 -61.3479 -43.8046 53.2982 -88.9536 -59.9316 -86.5772 15.0257 TIMING: 45846500 CPU: 41956.2, 0.00898747/step Wall: 41956.2, 0.00898747/step, 10.3693 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45846500 1805.6349 10504.6758 6853.7857 80.4994 -67850.0291 -527.1483 0.0000 0.0000 22016.0512 -27116.5305 311.1199 -49132.5817 -26945.0695 311.2897 -44.0852 -37.6522 310527.2245 -6.9160 -7.8101 LDB: ============= START OF LOAD BALANCING ============== 41961.7 LDB: ============== END OF LOAD BALANCING =============== 41961.7 LDB: =============== DONE WITH MIGRATION ================ 41961.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41962.1 LDB: Largest compute 280 load 0.040190 is 13.3% of average load 0.301428 LDB: Average compute 0.011351 is 3.8% of average load 0.301428 LDB: TIME 41962.1 LOAD: AVG 0.301428 MAX 0.326764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41962.1 LOAD: AVG 0.301428 MAX 0.326764 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41962.1 LOAD: AVG 0.301428 MAX 0.319268 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41962.1 LDB: =============== DONE WITH MIGRATION ================ 41962.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45847000 -582.892 167.653 -97.5913 167.653 -13.3927 -24.0325 -97.5913 -24.0325 -362.933 GPRESSURE: 45847000 -628.137 101.321 20.2256 225.197 -31.7861 -79.0629 -58.262 38.322 -248.229 PRESSAVG: 45847000 -79.037 -50.2968 -3.56574 -50.2968 46.6939 -35.9283 -3.56574 -35.9283 -17.3276 GPRESSAVG: 45847000 -80.7089 -49.8886 -4.58168 -49.2601 48.2535 -36.0712 -3.15123 -34.5619 -20.0858 TIMING: 45847000 CPU: 41960.7, 0.00899879/step Wall: 41960.7, 0.00899879/step, 10.3811 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45847000 1879.5659 10422.2589 6886.7310 80.0320 -67809.6171 -728.4479 0.0000 0.0000 22056.8377 -27212.6395 311.6963 -49269.4771 -27038.6336 310.4936 -319.7392 -302.7173 311098.4408 -16.5569 -17.5137 PRESSURE: 45847500 -324.934 -355.517 -2.04207 -355.517 -601.802 43.4097 -2.04207 43.4097 344.569 GPRESSURE: 45847500 -393.221 -454.936 46.5342 -329.019 -360.202 68.014 143.142 -12.0405 213.132 PRESSAVG: 45847500 -4.93252 -25.7627 -44.3042 -25.7627 -20.3386 -1.71717 -44.3042 -1.71717 -10.273 GPRESSAVG: 45847500 -5.94906 -24.4541 -43.6015 -24.9248 -20.0954 -2.7406 -46.578 -3.20738 -10.6465 TIMING: 45847500 CPU: 41965.1, 0.00895969/step Wall: 41965.1, 0.00895969/step, 10.3348 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45847500 1817.5124 10339.9533 6920.8169 84.0523 -67798.7617 -689.7073 0.0000 0.0000 21865.3109 -27460.8232 308.9897 -49326.1340 -27289.5674 310.5710 -194.0559 -180.0970 311714.3828 -11.8480 -12.2303 PRESSURE: 45848000 135.401 14.5612 305.887 14.5612 -412.308 387.723 305.887 387.723 55.5233 GPRESSURE: 45848000 142.504 -67.7641 302.596 148.661 -370.318 334.6 235.845 424.89 -3.16623 PRESSAVG: 45848000 -2.06181 -27.7126 4.41013 -27.7126 -47.7934 -7.72852 4.41013 -7.72852 -32.5504 GPRESSAVG: 45848000 -2.60141 -29.2619 2.44093 -28.6748 -46.0458 -5.9619 6.79546 -8.38657 -33.4947 TIMING: 45848000 CPU: 41969.6, 0.00894581/step Wall: 41969.6, 0.00894581/step, 10.3175 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45848000 1893.1519 10375.8484 6842.1369 90.7561 -68002.3821 -619.9187 0.0000 0.0000 21955.5593 -27464.8482 310.2651 -49420.4075 -27295.2295 309.4045 -73.7944 -76.9933 311048.8591 -27.4686 -27.3806 PRESSURE: 45848500 -33.4839 82.8221 148.549 82.8221 -299.297 164.935 148.549 164.935 -514.366 GPRESSURE: 45848500 38.0781 -32.4904 172.325 -19.5965 -352.65 125.459 104.323 135.914 -460.956 PRESSAVG: 45848500 -13.6704 -12.6289 1.66867 -12.6289 21.0517 -21.6689 1.66867 -21.6689 -14.2505 GPRESSAVG: 45848500 -12.7959 -11.2991 1.86747 -10.2493 20.3497 -23.0257 -0.150022 -21.2484 -14.7187 TIMING: 45848500 CPU: 41974.1, 0.00892056/step Wall: 41974.1, 0.00892056/step, 10.2871 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45848500 1926.8510 10337.7922 6851.4067 76.1442 -67929.9698 -531.6962 0.0000 0.0000 22083.1898 -27186.2821 312.0687 -49269.4719 -27017.7845 310.3247 -282.3825 -258.5090 311976.5953 -2.2897 -2.3883 LDB: ============= START OF LOAD BALANCING ============== 41976 LDB: ============== END OF LOAD BALANCING =============== 41976 LDB: =============== DONE WITH MIGRATION ================ 41976 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41976.4 LDB: Largest compute 280 load 0.041550 is 13.8% of average load 0.300883 LDB: Average compute 0.011361 is 3.8% of average load 0.300883 LDB: TIME 41976.4 LOAD: AVG 0.300883 MAX 0.322778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41976.4 LOAD: AVG 0.300883 MAX 0.322778 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41976.4 LOAD: AVG 0.300883 MAX 0.317761 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41976.4 LDB: =============== DONE WITH MIGRATION ================ 41976.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45849000 444.947 234.641 -77.1401 234.641 251.833 -58.0976 -77.1401 -58.0976 -689.728 GPRESSURE: 45849000 477.745 287.85 -128.686 219.066 343.441 28.766 -79.5408 -220.476 -649.381 PRESSAVG: 45849000 13.3739 -0.215702 -30.0079 -0.215702 33.5204 -65.9474 -30.0079 -65.9474 -24.1042 GPRESSAVG: 45849000 11.2989 -1.42673 -29.8538 0.332235 36.2159 -67.6628 -29.6359 -67.3209 -24.7447 TIMING: 45849000 CPU: 41978.6, 0.00896082/step Wall: 41978.6, 0.00896082/step, 10.3323 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45849000 1855.5179 10454.3285 6886.4011 83.0171 -67700.4506 -742.8795 0.0000 0.0000 21998.8800 -27165.1854 310.8773 -49164.0655 -26993.6883 310.8346 2.3506 57.2682 310546.9387 7.5967 7.5900 PRESSURE: 45849500 151.939 -126.445 -308.377 -126.445 144.445 -52.0852 -308.377 -52.0852 96.9261 GPRESSURE: 45849500 5.21945 -200.999 -273.39 29.9228 279.095 -103.491 -449.413 12.1793 167.952 PRESSAVG: 45849500 57.7072 0.388578 7.20132 0.388578 -13.9815 -71.7289 7.20132 -71.7289 -13.5031 GPRESSAVG: 45849500 58.231 -2.29766 6.82752 2.24952 -13.8244 -69.8386 7.04409 -71.8922 -13.8143 TIMING: 45849500 CPU: 41983, 0.00895154/step Wall: 41983, 0.00895154/step, 10.3204 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45849500 1861.7236 10354.4417 6864.5411 71.7754 -67777.7678 -628.7360 0.0000 0.0000 21991.4547 -27262.5673 310.7724 -49254.0220 -27085.8002 310.2918 131.1034 150.7555 311996.4945 10.0742 10.1974 WRITING COORDINATES TO DCD FILE AT STEP 45850000 WRITING COORDINATES TO RESTART FILE AT STEP 45850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45850000 -153.539 225.862 -15.3741 225.862 295.908 -216.717 -15.3741 -216.717 186.279 GPRESSURE: 45850000 -34.5563 131.584 -97.7428 169.467 284.088 -154.605 64.835 -91.7758 83.4554 PRESSAVG: 45850000 47.4333 49.0697 67.5776 49.0697 -50.0597 11.0215 67.5776 11.0215 -31.8345 GPRESSAVG: 45850000 45.5402 52.6299 68.4425 48.9193 -48.3234 9.93915 66.1994 12.1175 -31.4866 TIMING: 45850000 CPU: 41987.5, 0.00900185/step Wall: 41987.5, 0.00900184/step, 10.3771 hours remaining, 3762.855469 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: 45850000 1874.5691 10313.3974 6878.0548 75.0366 -67680.4927 -751.1253 0.0000 0.0000 21870.3644 -27420.1957 309.0612 -49290.5602 -27253.5406 310.8194 109.5496 110.9956 310151.4862 -11.4870 -11.4233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45850000 LDB: ============= START OF LOAD BALANCING ============== 41990.4 LDB: ============== END OF LOAD BALANCING =============== 41990.4 LDB: =============== DONE WITH MIGRATION ================ 41990.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 41990.7 LDB: Largest compute 2512 load 0.037857 is 12.5% of average load 0.301734 LDB: Average compute 0.011371 is 3.8% of average load 0.301734 LDB: TIME 41990.8 LOAD: AVG 0.301734 MAX 0.328812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 41990.8 LOAD: AVG 0.301734 MAX 0.328812 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 41990.8 LOAD: AVG 0.301734 MAX 0.319048 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 41990.8 LDB: =============== DONE WITH MIGRATION ================ 41990.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45850500 -308.317 -29.3653 285.368 -29.3653 -234.967 -320.735 285.368 -320.735 -443.948 GPRESSURE: 45850500 -388.415 -111.434 80.1462 -163.618 -195.033 -175.068 303.027 -219.487 -405.028 PRESSAVG: 45850500 33.7447 15.3845 7.80158 15.3845 8.67812 -63.2194 7.80158 -63.2194 -8.98796 GPRESSAVG: 45850500 34.6889 12.998 8.93852 15.833 11.5572 -61.1143 7.84638 -62.7496 -7.29953 TIMING: 45850500 CPU: 41992.1, 0.00904275/step Wall: 41992.1, 0.00904275/step, 10.423 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45850500 1919.5185 10163.3034 6877.2486 76.5672 -67867.5987 -654.3264 0.0000 0.0000 22033.1451 -27452.1423 311.3615 -49485.2874 -27278.4461 309.7762 -329.0775 -329.4918 310827.1799 11.1449 12.9822 PRESSURE: 45851000 324.642 142.113 300.01 142.113 137.017 75.3765 300.01 75.3765 -151.814 GPRESSURE: 45851000 254.691 243.048 116.299 6.64319 198.854 5.318 243.077 240.559 -103.902 PRESSAVG: 45851000 -5.29275 12.1188 -18.7868 12.1188 -3.02982 -88.1514 -18.7868 -88.1514 -58.9438 GPRESSAVG: 45851000 -4.42001 12.589 -20.6861 10.8556 -4.60631 -89.0353 -21.0882 -89.3463 -60.6936 TIMING: 45851000 CPU: 41996.5, 0.00893979/step Wall: 41996.5, 0.00893979/step, 10.3031 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45851000 1870.9095 10332.3956 6846.6910 76.5233 -68150.8804 -457.9196 0.0000 0.0000 21904.4662 -27577.8145 309.5431 -49482.2807 -27395.9001 309.0980 103.2815 116.5474 311294.5449 -22.4221 -23.2400 PRESSURE: 45851500 -342.115 57.8841 -285.009 57.8841 -699.514 -24.0326 -285.009 -24.0326 150.447 GPRESSURE: 45851500 -409.981 152.805 -226.127 267.154 -557.777 31.5694 -150.321 -99.445 117.426 PRESSAVG: 45851500 -27.606 -1.73863 -31.1086 -1.73863 -61.2073 -68.8433 -31.1086 -68.8433 -11.4401 GPRESSAVG: 45851500 -27.9941 -1.67045 -29.4427 -0.831225 -59.6776 -68.9362 -32.8286 -69.8174 -10.9965 TIMING: 45851500 CPU: 42001, 0.00892461/step Wall: 42001, 0.00892461/step, 10.2844 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45851500 1835.8438 10223.6339 6871.3941 86.2655 -67665.0591 -649.6825 0.0000 0.0000 21774.8494 -27522.7550 307.7114 -49297.6043 -27345.7256 309.5591 -297.0603 -283.4440 312550.1543 -33.4178 -32.8894 LDB: ============= START OF LOAD BALANCING ============== 42004.7 LDB: ============== END OF LOAD BALANCING =============== 42004.7 LDB: =============== DONE WITH MIGRATION ================ 42004.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42005.1 LDB: Largest compute 280 load 0.038971 is 12.9% of average load 0.301054 LDB: Average compute 0.011364 is 3.8% of average load 0.301054 LDB: TIME 42005.1 LOAD: AVG 0.301054 MAX 0.32996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42005.1 LOAD: AVG 0.301054 MAX 0.32996 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42005.1 LOAD: AVG 0.301054 MAX 0.318621 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42005.1 LDB: =============== DONE WITH MIGRATION ================ 42005.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45852000 207.45 424.406 110.739 424.406 239.868 -197.447 110.739 -197.447 11.7232 GPRESSURE: 45852000 291.812 421.383 35.8234 283.323 98.6029 -231.879 83.0501 -214.631 182.374 PRESSAVG: 45852000 57.5047 36.7383 -37.6366 36.7383 -27.4412 -43.7059 -37.6366 -43.7059 -1.66491 GPRESSAVG: 45852000 56.9202 37.4719 -39.1495 37.1752 -29.1303 -44.7197 -37.2179 -43.7291 -1.12418 TIMING: 45852000 CPU: 42005.5, 0.00895824/step Wall: 42005.5, 0.00895824/step, 10.3219 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45852000 1856.0907 10268.3686 6816.2239 75.1651 -68001.0515 -560.7267 0.0000 0.0000 21749.3565 -27796.5733 307.3511 -49545.9298 -27635.6269 307.7695 153.0136 190.9296 311452.2930 9.4662 8.8886 PRESSURE: 45852500 731.065 147.888 -18.5106 147.888 -54.4777 -513.226 -18.5106 -513.226 -232.155 GPRESSURE: 45852500 660.355 83.4659 -99.6265 175.183 -55.8894 -376.64 -142.826 -514.18 -129.053 PRESSAVG: 45852500 -24.4518 24.2843 -3.8813 24.2843 23.2917 -42.1855 -3.8813 -42.1855 5.85734 GPRESSAVG: 45852500 -26.4716 23.7738 -4.58955 24.7429 22.9568 -41.7328 -2.59909 -43.4622 7.21699 TIMING: 45852500 CPU: 42009.9, 0.00888359/step Wall: 42009.9, 0.00888359/step, 10.2346 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45852500 1861.5017 10257.4886 6871.8455 86.6464 -67948.1822 -588.7460 0.0000 0.0000 21875.9838 -27583.4622 309.1406 -49459.4460 -27405.1218 308.0615 148.1439 158.4708 312272.3023 1.5657 1.2340 PRESSURE: 45853000 106.572 -53.3387 -480.486 -53.3387 -289.328 263.385 -480.486 263.385 106.166 GPRESSURE: 45853000 190.316 -101.142 -467.25 24.0178 -140.896 308.415 -395.529 408.586 -93.4667 PRESSAVG: 45853000 -33.584 17.5318 -47.4771 17.5318 -20.5518 -29.0863 -47.4771 -29.0863 -1.59241 GPRESSAVG: 45853000 -33.5384 17.1855 -46.9392 16.6045 -19.8727 -30.6872 -48.3152 -28.9541 -4.12744 TIMING: 45853000 CPU: 42014.4, 0.00890628/step Wall: 42014.4, 0.00890628/step, 10.2595 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45853000 1867.4538 10490.0223 6822.4090 88.5020 -68000.5341 -581.8948 0.0000 0.0000 21919.9370 -27394.1049 309.7617 -49314.0418 -27220.5583 309.2474 -25.5300 -14.6820 310820.3542 -18.5760 -19.1795 LDB: ============= START OF LOAD BALANCING ============== 42019 LDB: ============== END OF LOAD BALANCING =============== 42019 LDB: =============== DONE WITH MIGRATION ================ 42019 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42019.4 LDB: Largest compute 2512 load 0.038093 is 12.6% of average load 0.302898 LDB: Average compute 0.011383 is 3.8% of average load 0.302898 LDB: TIME 42019.4 LOAD: AVG 0.302898 MAX 0.329461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42019.4 LOAD: AVG 0.302898 MAX 0.329461 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42019.4 LOAD: AVG 0.302898 MAX 0.319466 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42019.4 LDB: =============== DONE WITH MIGRATION ================ 42019.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45853500 -312.544 -62.7354 -26.3427 -62.7354 36.3214 248.076 -26.3427 248.076 205.586 GPRESSURE: 45853500 -279.173 -132.529 82.4016 29.4787 80.0359 217.056 -170.562 391.238 199.865 PRESSAVG: 45853500 60.8779 48.7739 -63.705 48.7739 7.7409 -30.6451 -63.705 -30.6451 21.6805 GPRESSAVG: 45853500 60.6444 51.267 -64.6236 49.1373 7.0604 -30.1624 -62.9658 -30.0273 21.9521 TIMING: 45853500 CPU: 42018.8, 0.00897444/step Wall: 42018.8, 0.00897443/step, 10.3368 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45853500 1848.4702 10338.2126 6862.3395 81.7594 -67983.2091 -541.8256 0.0000 0.0000 22008.4533 -27385.7997 311.0126 -49394.2530 -27214.7921 309.3869 -23.5456 0.2426 310251.1011 30.0998 29.8856 PRESSURE: 45854000 -743.814 -438.433 229.148 -438.433 329.563 -462.957 229.148 -462.957 148.353 GPRESSURE: 45854000 -671.657 -229.087 312.986 -464.451 225.3 -396.629 208.861 -241.731 268.415 PRESSAVG: 45854000 52.0887 17.9958 -35.6137 17.9958 -55.9294 -25.6751 -35.6137 -25.6751 -11.6039 GPRESSAVG: 45854000 52.0186 17.7766 -36.1862 18.2957 -56.31 -25.5623 -34.7788 -23.6662 -10.6843 TIMING: 45854000 CPU: 42023.3, 0.00896524/step Wall: 42023.3, 0.00896524/step, 10.325 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45854000 1843.8874 10319.9752 6861.5243 92.9923 -67758.4586 -754.5730 0.0000 0.0000 21870.1348 -27524.5176 309.0579 -49394.6524 -27350.8544 309.8562 -88.6327 -59.3142 311194.3817 -5.1482 -4.9919 PRESSURE: 45854500 -260.699 345.663 80.2716 345.663 -645.091 -21.7838 80.2716 -21.7838 51.1169 GPRESSURE: 45854500 -389.384 59.5913 -106.11 367.708 -553.814 24.1468 141.959 6.6616 178.758 PRESSAVG: 45854500 82.7086 47.5513 -23.2186 47.5513 -119.539 8.77694 -23.2186 8.77694 -33.6288 GPRESSAVG: 45854500 83.7807 46.3334 -21.9064 46.5749 -118.779 8.59107 -24.6397 6.98871 -34.3678 TIMING: 45854500 CPU: 42027.8, 0.00899303/step Wall: 42027.8, 0.00899303/step, 10.3557 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45854500 1840.5089 10402.5042 6871.0560 74.9806 -67717.3676 -742.2863 0.0000 0.0000 21976.7898 -27293.8143 310.5651 -49270.6041 -27123.0145 309.3382 -284.8910 -254.8137 310033.7982 -23.4865 -23.1221 LDB: ============= START OF LOAD BALANCING ============== 42033.4 LDB: ============== END OF LOAD BALANCING =============== 42033.4 LDB: =============== DONE WITH MIGRATION ================ 42033.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42033.7 LDB: Largest compute 280 load 0.039261 is 13.0% of average load 0.301703 LDB: Average compute 0.011402 is 3.8% of average load 0.301703 LDB: TIME 42033.7 LOAD: AVG 0.301703 MAX 0.326524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42033.7 LOAD: AVG 0.301703 MAX 0.326524 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42033.7 LOAD: AVG 0.301703 MAX 0.319685 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42033.7 LDB: =============== DONE WITH MIGRATION ================ 42033.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45855000 WRITING COORDINATES TO RESTART FILE AT STEP 45855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45855000 -140.234 -12.1681 -50.6973 -12.1681 415.69 -262.422 -50.6973 -262.422 158.536 GPRESSURE: 45855000 -18.6115 98.4998 -47.7838 -157.619 395.298 -219.68 -43.8642 -23.5799 56.8675 PRESSAVG: 45855000 24.404 21.2997 -1.74325 21.2997 -13.2543 -32.6944 -1.74325 -32.6944 -2.09763 GPRESSAVG: 45855000 25.0491 24.7606 -1.47804 20.6653 -13.6453 -32.1923 -3.06907 -33.6978 -2.70638 TIMING: 45855000 CPU: 42032.4, 0.00907497/step Wall: 42032.4, 0.00907497/step, 10.4488 hours remaining, 3762.855469 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: 45855000 1937.0423 10333.4353 6853.0267 88.2094 -68045.9928 -533.9541 0.0000 0.0000 22067.8428 -27300.3905 311.8518 -49368.2333 -27134.5374 310.3437 144.6641 144.5180 310714.2677 3.0174 2.8991 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45855000 PRESSURE: 45855500 -684.129 91.4006 138.26 91.4006 -698.858 140.564 138.26 140.564 -147.469 GPRESSURE: 45855500 -588.337 94.2959 -44.9125 -68.3857 -529.925 93.1615 85.8668 172.143 -377.314 PRESSAVG: 45855500 21.6816 65.222 -29.1306 65.222 17.5239 -16.4443 -29.1306 -16.4443 7.53731 GPRESSAVG: 45855500 20.4763 63.0676 -29.2276 65.3696 18.3782 -16.9602 -30.0344 -15.1419 5.30202 TIMING: 45855500 CPU: 42036.8, 0.00894865/step Wall: 42036.8, 0.00894865/step, 10.3021 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45855500 1901.3776 10382.8839 6828.7970 74.2331 -67578.0503 -813.7710 0.0000 0.0000 21822.5403 -27381.9894 308.3853 -49204.5297 -27206.9697 310.3051 -510.1520 -498.5252 311713.8214 15.5809 14.7188 PRESSURE: 45856000 259.838 106.787 -276.431 106.787 -231.915 91.6377 -276.431 91.6377 96.5622 GPRESSURE: 45856000 148.46 217.193 -230.932 -104.856 -127.243 13.0236 -213.488 266.796 104.918 PRESSAVG: 45856000 -39.3735 44.4404 -31.1094 44.4404 -3.86672 12.4497 -31.1094 12.4497 19.8519 GPRESSAVG: 45856000 -40.5813 46.0443 -30.7958 44.8404 -2.50312 11.8655 -30.8941 12.953 20.2657 TIMING: 45856000 CPU: 42041.3, 0.00890718/step Wall: 42041.3, 0.00890718/step, 10.2532 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45856000 1875.6313 10275.6128 6866.5225 80.7602 -67800.8097 -618.6789 0.0000 0.0000 21734.2096 -27586.7521 307.1371 -49320.9617 -27426.7298 308.6086 41.4952 42.0453 310976.4513 -7.7961 -7.6062 PRESSURE: 45856500 314.248 -49.1914 50.1177 -49.1914 118.013 -23.023 50.1177 -23.023 674.583 GPRESSURE: 45856500 321.236 -130.883 -107.871 -3.77785 142.538 19.4691 228.062 25.5782 738.585 PRESSAVG: 45856500 4.10849 10.1502 -32.6052 10.1502 -93.9664 21.6751 -32.6052 21.6751 -8.6003 GPRESSAVG: 45856500 3.226 10.5371 -32.7297 9.34012 -94.6956 20.497 -31.6798 22.9712 -10.4269 TIMING: 45856500 CPU: 42045.8, 0.00895074/step Wall: 42045.8, 0.00895074/step, 10.3021 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45856500 1860.3707 10415.6696 6837.9979 78.4293 -68122.7383 -444.2307 0.0000 0.0000 22077.2019 -27297.2996 311.9841 -49374.5015 -27129.8567 308.8308 368.9479 400.7865 310110.1875 -32.8194 -33.9655 LDB: ============= START OF LOAD BALANCING ============== 42047.7 LDB: ============== END OF LOAD BALANCING =============== 42047.7 LDB: =============== DONE WITH MIGRATION ================ 42047.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42048.1 LDB: Largest compute 120 load 0.037862 is 12.5% of average load 0.302711 LDB: Average compute 0.011385 is 3.8% of average load 0.302711 LDB: TIME 42048.1 LOAD: AVG 0.302711 MAX 0.327517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42048.1 LOAD: AVG 0.302711 MAX 0.327517 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42048.1 LOAD: AVG 0.302711 MAX 0.320122 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42048.1 LDB: =============== DONE WITH MIGRATION ================ 42048.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45857000 182.826 -161.764 -91.8329 -161.764 158.373 -215.919 -91.8329 -215.919 -458.61 GPRESSURE: 45857000 176.415 -279.099 -52.4938 -206.635 181.689 -170.212 -47.1243 51.2498 -456.171 PRESSAVG: 45857000 117.544 4.59812 -21.2677 4.59812 -85.3653 -27.1198 -21.2677 -27.1198 -4.57563 GPRESSAVG: 45857000 117.036 4.65264 -20.2668 5.55861 -86.888 -26.5749 -22.4894 -28.7099 -5.41782 TIMING: 45857000 CPU: 42050.2, 0.00892493/step Wall: 42050.2, 0.00892493/step, 10.2711 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45857000 1868.7490 10525.6378 6884.6676 79.6179 -67863.5263 -571.9510 0.0000 0.0000 21940.9295 -27135.8754 310.0584 -49076.8049 -26971.1645 310.2061 -39.1372 -32.6888 310909.3060 9.2011 8.2435 PRESSURE: 45857500 -373.017 153.26 56.0646 153.26 -17.473 -23.1196 56.0646 -23.1196 -54.3827 GPRESSURE: 45857500 -192.338 107.13 -26.0415 165.02 -46.1458 -28.8737 26.7723 174.953 -75.8924 PRESSAVG: 45857500 82.2521 46.4636 18.596 46.4636 -6.26492 42.0594 18.596 42.0594 -0.288957 GPRESSAVG: 45857500 82.4116 47.659 19.6572 48.3869 -4.22941 41.5174 18.5671 43.4446 -1.33885 TIMING: 45857500 CPU: 42054.7, 0.00894353/step Wall: 42054.7, 0.00894353/step, 10.2913 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45857500 1835.0223 10216.5427 6854.5366 73.3298 -67634.5063 -773.0782 0.0000 0.0000 21961.8660 -27466.2871 310.3542 -49428.1531 -27300.7743 309.7448 -148.2908 -104.7921 311637.8322 25.2327 25.6144 PRESSURE: 45858000 1041 -37.8522 326.122 -37.8522 594.792 -30.8104 326.122 -30.8104 237.222 GPRESSURE: 45858000 957.428 -14.7511 241.587 -47.8439 628.951 -161.781 383.199 -30.6917 333.767 PRESSAVG: 45858000 8.75533 63.0099 -24.8244 63.0099 -61.6019 17.6272 -24.8244 17.6272 -4.23682 GPRESSAVG: 45858000 9.18811 62.0195 -26.0571 61.8698 -60.7211 18.2018 -24.9135 20.0163 -3.39257 TIMING: 45858000 CPU: 42059.2, 0.00899058/step Wall: 42059.2, 0.00899058/step, 10.3442 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45858000 1855.1452 10365.5571 6854.6713 86.4421 -67914.4973 -551.0005 0.0000 0.0000 22061.3573 -27242.3248 311.7602 -49303.6821 -27064.9375 311.0629 624.3377 640.0487 310765.9142 -19.0278 -18.3085 LDB: ============= START OF LOAD BALANCING ============== 42062 LDB: ============== END OF LOAD BALANCING =============== 42062 LDB: =============== DONE WITH MIGRATION ================ 42062 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42062.4 LDB: Largest compute 280 load 0.038687 is 12.9% of average load 0.300461 LDB: Average compute 0.011349 is 3.8% of average load 0.300461 LDB: TIME 42062.4 LOAD: AVG 0.300461 MAX 0.333091 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42062.4 LOAD: AVG 0.300461 MAX 0.333091 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42062.4 LOAD: AVG 0.300461 MAX 0.318132 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42062.4 LDB: =============== DONE WITH MIGRATION ================ 42062.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45858500 -505.875 111.883 100.64 111.883 -237.12 33.4196 100.64 33.4196 81.1885 GPRESSURE: 45858500 -347.15 -90.5764 -113.397 205.304 -259.407 14.4937 84.3858 160.428 16.1392 PRESSAVG: 45858500 70.6252 20.5472 -85.636 20.5472 -83.5059 2.08014 -85.636 2.08014 -20.2917 GPRESSAVG: 45858500 70.7214 18.7706 -84.843 19.8775 -82.9121 3.06669 -85.7578 4.15803 -20.8711 TIMING: 45858500 CPU: 42063.7, 0.00898024/step Wall: 42063.7, 0.00898024/step, 10.331 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45858500 1840.4512 10352.9151 6826.2919 90.2841 -67578.6491 -511.1239 0.0000 0.0000 21923.2040 -27056.6267 309.8079 -48979.8307 -26890.4779 311.3711 -220.6021 -196.8060 313133.9473 -11.0575 -11.0206 PRESSURE: 45859000 379.079 2.51747 -176.402 2.51747 107.147 174.034 -176.402 174.034 288.1 GPRESSURE: 45859000 454.15 90.7778 -190.419 -128.877 24.3456 318.298 -2.40439 338.462 394.064 PRESSAVG: 45859000 23.8291 5.30292 23.1161 5.30292 -119.081 -2.9162 23.1161 -2.9162 -24.1717 GPRESSAVG: 45859000 22.6859 5.71698 23.7367 4.64432 -119.606 -1.02669 21.9734 -4.09618 -22.8749 TIMING: 45859000 CPU: 42068.2, 0.00901062/step Wall: 42068.2, 0.00901062/step, 10.3647 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45859000 1829.3510 10356.6719 6843.7603 87.1097 -67479.8406 -514.6761 0.0000 0.0000 22084.3914 -26793.2324 312.0857 -48877.6238 -26628.3066 312.3306 258.1085 290.8530 311464.0683 -39.8079 -39.9317 PRESSURE: 45859500 40.8205 -77.4704 -219.09 -77.4704 -396.637 210.437 -219.09 210.437 -615.385 GPRESSURE: 45859500 19.4878 58.9032 -177.785 -4.34426 -419.537 146.38 -83.4661 146.005 -436.041 PRESSAVG: 45859500 38.2052 23.166 4.3926 23.166 -14.0004 -12.642 4.3926 -12.642 -9.42999 GPRESSAVG: 45859500 40.2473 24.237 4.43152 22.9036 -13.6459 -12.5384 3.08558 -11.8112 -10.8577 TIMING: 45859500 CPU: 42072.7, 0.00895279/step Wall: 42072.7, 0.00895279/step, 10.2969 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45859500 1990.4884 10371.4931 6872.8947 77.4839 -67488.4518 -719.9388 0.0000 0.0000 21892.6327 -27003.3978 309.3758 -48896.0305 -26832.8176 312.0809 -323.7336 -278.6970 312086.9602 4.9249 5.2479 LDB: ============= START OF LOAD BALANCING ============== 42076.4 LDB: ============== END OF LOAD BALANCING =============== 42076.4 LDB: =============== DONE WITH MIGRATION ================ 42076.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42076.8 LDB: Largest compute 280 load 0.037560 is 12.5% of average load 0.300546 LDB: Average compute 0.011325 is 3.8% of average load 0.300546 LDB: TIME 42076.8 LOAD: AVG 0.300546 MAX 0.319104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42076.8 LOAD: AVG 0.300546 MAX 0.319104 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42076.8 LOAD: AVG 0.300546 MAX 0.31846 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42076.8 LDB: =============== DONE WITH MIGRATION ================ 42076.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45860000 WRITING COORDINATES TO RESTART FILE AT STEP 45860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45860000 -669.688 51.8184 349.17 51.8184 -696.673 77.29 349.17 77.29 436.572 GPRESSURE: 45860000 -712.79 18.6151 235.639 184.625 -497.528 104.851 369.144 107.333 305.146 PRESSAVG: 45860000 56.2507 44.2635 -40.4864 44.2635 -30.0911 -46.6233 -40.4864 -46.6233 -13.0615 GPRESSAVG: 45860000 55.0083 44.7529 -42.5491 44.0359 -28.5552 -45.6984 -40.9762 -44.1583 -15.6698 TIMING: 45860000 CPU: 42077.3, 0.00925825/step Wall: 42077.3, 0.00925825/step, 10.647 hours remaining, 3762.855469 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: 45860000 1877.6920 10568.1987 6845.4246 75.4773 -67803.6221 -624.3944 0.0000 0.0000 22025.3257 -27035.8982 311.2510 -49061.2239 -26871.0681 310.4666 -309.9301 -301.7240 311404.0656 4.3660 3.5944 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45860000 PRESSURE: 45860500 -37.653 -64.0047 133.804 -64.0047 -390.686 -141.596 133.804 -141.596 -324.608 GPRESSURE: 45860500 -122.45 -208.186 55.0476 -229.473 -346.377 -194.693 59.8156 -78.5203 -250.811 PRESSAVG: 45860500 35.2307 59.9049 38.287 59.9049 -4.03929 -47.4852 38.287 -47.4852 12.1067 GPRESSAVG: 45860500 34.3631 61.1966 39.8573 62.1343 -4.08186 -50.4357 39.6243 -45.9109 12.3 TIMING: 45860500 CPU: 42081.8, 0.00896033/step Wall: 42081.8, 0.00896033/step, 10.3031 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45860500 1879.0004 10339.7664 6889.2680 85.5749 -67606.2552 -821.4864 0.0000 0.0000 22000.1581 -27233.9738 310.8953 -49234.1319 -27070.9712 310.6862 -250.9821 -239.8794 311115.8454 14.4327 14.1938 PRESSURE: 45861000 130.13 -55.9371 -124.21 -55.9371 87.8353 281.619 -124.21 281.619 -241.122 GPRESSURE: 45861000 97.1915 -105.456 -63.6231 -268.373 75.8359 279.119 -87.0053 323.773 -151.896 PRESSAVG: 45861000 12.8184 13.7175 -7.09222 13.7175 19.7302 31.4628 -7.09222 31.4628 36.1224 GPRESSAVG: 45861000 12.6143 14.5967 -7.27306 13.7461 17.467 31.4902 -6.1932 30.6762 36.4911 TIMING: 45861000 CPU: 42086.2, 0.00889398/step Wall: 42086.2, 0.00889398/step, 10.2256 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45861000 1877.9203 10460.7268 6871.5695 88.3128 -67778.8309 -657.3873 0.0000 0.0000 21870.6960 -27266.9927 309.0658 -49137.6887 -27101.2835 310.0464 -7.7190 7.0437 311241.4521 22.8903 22.1908 LDB: ============= START OF LOAD BALANCING ============== 42090.8 LDB: ============== END OF LOAD BALANCING =============== 42090.8 LDB: =============== DONE WITH MIGRATION ================ 42090.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42091.2 LDB: Largest compute 280 load 0.039862 is 13.2% of average load 0.301758 LDB: Average compute 0.011363 is 3.8% of average load 0.301758 LDB: TIME 42091.2 LOAD: AVG 0.301758 MAX 0.332989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42091.2 LOAD: AVG 0.301758 MAX 0.332989 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42091.2 LOAD: AVG 0.301758 MAX 0.319506 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42091.2 LDB: =============== DONE WITH MIGRATION ================ 42091.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45861500 308.422 -165.89 -122.821 -165.89 67.5459 -393.234 -122.821 -393.234 146.247 GPRESSURE: 45861500 444.561 -288.468 -4.55413 -140.079 -81.561 -183.915 -183.17 -432.161 205.747 PRESSAVG: 45861500 -82.4949 51.7699 -47.5254 51.7699 80.9104 6.89682 -47.5254 6.89682 38.2959 GPRESSAVG: 45861500 -82.3343 49.6495 -44.8052 52.2056 82.3592 6.53502 -50.2335 6.43417 36.8832 TIMING: 45861500 CPU: 42090.7, 0.00886223/step Wall: 42090.7, 0.00886223/step, 10.1879 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45861500 1797.3979 10374.8828 6863.0289 81.9282 -67923.6922 -457.3044 0.0000 0.0000 21916.8952 -27346.8636 309.7187 -49263.7588 -27176.9942 309.4179 174.0716 189.5821 311060.8795 12.2371 12.3027 PRESSURE: 45862000 224.643 180.631 33.6696 180.631 -63.107 215.099 33.6696 215.099 -634.044 GPRESSURE: 45862000 140.677 369.739 2.5443 167.893 -9.34807 237.242 108.362 228.968 -526.518 PRESSAVG: 45862000 -40.4827 -10.9816 -81.7142 -10.9816 97.0064 -17.2893 -81.7142 -17.2893 -14.5792 GPRESSAVG: 45862000 -40.8447 -10.8732 -81.4281 -10.5329 97.8389 -17.4501 -78.5141 -17.7851 -14.4636 TIMING: 45862000 CPU: 42095.1, 0.00892504/step Wall: 42095.1, 0.00892504/step, 10.2588 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45862000 1867.1746 10315.8346 6854.1869 82.8834 -68029.8850 -496.3938 0.0000 0.0000 22136.0816 -27270.1176 312.8161 -49406.1992 -27101.2777 309.2017 -157.5024 -131.7297 311768.1532 13.9815 14.1769 PRESSURE: 45862500 -193.315 -208.786 113.758 -208.786 650.628 -374.315 113.758 -374.315 453.405 GPRESSURE: 45862500 -38.8282 -327.527 -33.3067 -223.599 577.614 -493.984 344.605 -157.736 470.336 PRESSAVG: 45862500 -37.5566 -12.713 -44.0415 -12.713 48.1587 -13.4077 -44.0415 -13.4077 12.2366 GPRESSAVG: 45862500 -34.5084 -12.5111 -42.1521 -12.029 46.5727 -13.4374 -43.9412 -13.5227 12.8751 TIMING: 45862500 CPU: 42099.6, 0.00895346/step Wall: 42099.6, 0.00895346/step, 10.2903 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45862500 1811.2066 10481.7264 6850.0689 80.8836 -67984.8239 -484.5819 0.0000 0.0000 21777.1255 -27468.3948 307.7436 -49245.5203 -27314.8384 309.7900 303.5727 336.3740 310691.1719 7.6129 8.3131 LDB: ============= START OF LOAD BALANCING ============== 42105.1 LDB: ============== END OF LOAD BALANCING =============== 42105.1 LDB: =============== DONE WITH MIGRATION ================ 42105.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42105.5 LDB: Largest compute 280 load 0.037657 is 12.5% of average load 0.301781 LDB: Average compute 0.011334 is 3.8% of average load 0.301781 LDB: TIME 42105.5 LOAD: AVG 0.301781 MAX 0.326685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42105.5 LOAD: AVG 0.301781 MAX 0.326685 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42105.5 LOAD: AVG 0.301781 MAX 0.319764 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42105.5 LDB: =============== DONE WITH MIGRATION ================ 42105.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45863000 -281.523 3.32035 -283.412 3.32035 474.484 301.395 -283.412 301.395 369.748 GPRESSURE: 45863000 -192.96 -157.429 -337.447 35.7784 428.208 192.826 -374.031 298.341 402.919 PRESSAVG: 45863000 -53.0222 -10.824 5.86946 -10.824 68.2623 -6.53636 5.86947 -6.53636 -5.74351 GPRESSAVG: 45863000 -53.9419 -12.1258 6.1263 -9.68745 67.3968 -6.34977 5.41771 -7.5312 -7.40359 TIMING: 45863000 CPU: 42104.1, 0.00894392/step Wall: 42104.1, 0.00894392/step, 10.278 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45863000 1848.9853 10348.1759 6878.3174 79.7413 -67887.2601 -498.0358 0.0000 0.0000 21858.3673 -27371.7087 308.8916 -49230.0760 -27199.1040 309.0580 187.5697 212.7224 310916.0466 3.1656 2.0171 PRESSURE: 45863500 -17.8904 -293.321 -173.066 -293.321 122.235 -88.6873 -173.066 -88.6873 830.284 GPRESSURE: 45863500 67.1463 -262.708 -81.9081 -398.441 108.495 -57.8309 82.5625 -85.9552 850.635 PRESSAVG: 45863500 -55.0222 14.6068 2.94302 14.6068 47.2047 17.6638 2.94302 17.6638 22.1756 GPRESSAVG: 45863500 -53.2361 14.8429 0.457421 16.5441 46.4308 20.892 4.29805 19.6064 22.217 TIMING: 45863500 CPU: 42108.5, 0.00890065/step Wall: 42108.5, 0.00890064/step, 10.2271 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45863500 1807.2656 10479.5889 6881.7345 82.8642 -67982.3229 -491.5770 0.0000 0.0000 21949.0270 -27273.4196 310.1728 -49222.4466 -27098.9487 309.5637 311.5429 342.0921 311579.4241 4.7860 5.1372 PRESSURE: 45864000 -740.338 35.2048 -62.522 35.2048 3.23162 -226.958 -62.522 -226.958 426.813 GPRESSURE: 45864000 -724.308 -41.5999 73.8894 164.843 131.502 -172.882 -63.7183 -267.251 382.915 PRESSAVG: 45864000 -0.440946 18.5382 -37.3813 18.5382 -43.3569 -82.79 -37.3813 -82.79 -7.47119 GPRESSAVG: 45864000 -2.13836 20.2445 -39.3404 18.4465 -44.6218 -85.1617 -37.0535 -82.9495 -7.15733 TIMING: 45864000 CPU: 42113, 0.00892094/step Wall: 42113, 0.00892094/step, 10.2492 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45864000 1861.2012 10286.0437 6892.4716 83.0025 -67661.4663 -578.4988 0.0000 0.0000 21844.0860 -27273.1601 308.6898 -49117.2462 -27105.4627 309.8725 -103.4312 -69.9636 313068.3991 -17.0897 -17.9725 PRESSURE: 45864500 160.255 -688.823 -90.503 -688.823 -120.964 -311.123 -90.503 -311.123 30.3453 GPRESSURE: 45864500 184.55 -458.686 -31.1819 -728.903 30.3676 -214.526 8.66914 -146.561 -84.0725 PRESSAVG: 45864500 -22.4007 -3.03338 25.8081 -3.03338 31.9371 33.5747 25.8081 33.5747 -7.11256 GPRESSAVG: 45864500 -23.2341 -3.0682 28.078 -2.2823 32.0942 32.808 26.5542 33.7167 -6.23922 TIMING: 45864500 CPU: 42117.4, 0.00894044/step Wall: 42117.4, 0.00894044/step, 10.2703 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45864500 1898.2245 10308.8877 6915.5596 79.4048 -67930.0315 -526.2667 0.0000 0.0000 21877.2244 -27376.9972 309.1581 -49254.2216 -27198.6317 309.5096 23.2121 43.6151 310162.5427 0.8079 0.8736 LDB: ============= START OF LOAD BALANCING ============== 42119.4 LDB: ============== END OF LOAD BALANCING =============== 42119.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42119.4 LDB: ============= START OF LOAD BALANCING ============== 42119.8 LDB: Largest compute 280 load 0.039958 is 13.3% of average load 0.300900 LDB: Average compute 0.011366 is 3.8% of average load 0.300900 LDB: TIME 42119.8 LOAD: AVG 0.3009 MAX 0.327404 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42119.8 LOAD: AVG 0.3009 MAX 0.327404 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42119.8 LOAD: AVG 0.3009 MAX 0.318107 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42119.8 LDB: =============== DONE WITH MIGRATION ================ 42119.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45865000 WRITING COORDINATES TO RESTART FILE AT STEP 45865000 FINISHED WRITING RESTART COORDINATES PRESSURE: 45865000 254.247 -177.525 -117.803 -177.525 -246.372 136.978 -117.803 136.978 74.6125 GPRESSURE: 45865000 320.806 -106.604 -171.854 -151.704 -289.235 261.881 -37.0915 262.403 41.9841 PRESSAVG: 45865000 -64.0195 11.2353 30.1971 11.2353 45.1063 -41.8774 30.1971 -41.8774 5.53171 GPRESSAVG: 45865000 -62.2845 14.7898 28.2915 10.8517 44.3146 -40.323 28.2728 -42.6745 6.6811 TIMING: 45865000 CPU: 42121.9, 0.00893519/step Wall: 42121.9, 0.00893519/step, 10.2631 hours remaining, 3762.855469 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: 45865000 1880.7423 10275.5322 6818.2915 66.5801 -67917.2248 -520.8683 0.0000 0.0000 21884.8820 -27512.0650 309.2663 -49396.9470 -27339.8980 309.0094 27.4959 24.5183 311580.4351 -4.4605 -3.7629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45865000 WRITING VELOCITIES TO RESTART FILE AT STEP 45865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45865500 110.143 12.1745 348.395 12.1745 78.5544 409.45 348.395 409.45 -76.1491 GPRESSURE: 45865500 236.863 -5.47208 347.435 -69.3395 -63.6356 326.972 363.292 -151.93 -2.73115 PRESSAVG: 45865500 -26.4828 7.14636 44.5807 7.14636 41.8884 -56.8795 44.5807 -56.8795 -15.1489 GPRESSAVG: 45865500 -26.8925 8.56993 44.383 5.3428 42.0537 -57.946 46.5708 -58.3604 -13.6403 TIMING: 45865500 CPU: 42126.4, 0.00893087/step Wall: 42126.4, 0.00893087/step, 10.2569 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45865500 1829.2230 10362.8716 6817.5276 81.5271 -67607.7298 -607.2963 0.0000 0.0000 21636.0218 -27487.8549 305.7495 -49123.8767 -27314.3063 307.6707 37.5161 56.8320 312507.6768 0.0856 0.5069 PRESSURE: 45866000 -195.942 125.192 -226.908 125.192 -427.582 105.701 -226.908 105.701 -213.881 GPRESSURE: 45866000 -222.247 144.71 -91.2806 272.965 -237.565 306.45 -335.736 103.632 -320.802 PRESSAVG: 45866000 -57.8701 -27.1691 52.6239 -27.1691 17.9979 -46.0205 52.6239 -46.0205 -28.0792 GPRESSAVG: 45866000 -57.1368 -28.6699 54.4257 -24.6823 20.7129 -47.0256 52.051 -46.7007 -28.1491 TIMING: 45866000 CPU: 42130.9, 0.00902292/step Wall: 42130.9, 0.00902292/step, 10.3613 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45866000 1894.1160 10311.5335 6855.4315 84.3529 -67522.8950 -705.6583 0.0000 0.0000 21802.8417 -27280.2776 308.1070 -49083.1193 -27110.4958 308.2799 -279.1348 -260.2046 312274.2285 -22.6505 -21.5243 LDB: ============= START OF LOAD BALANCING ============== 42133.7 LDB: ============== END OF LOAD BALANCING =============== 42133.7 LDB: =============== DONE WITH MIGRATION ================ 42133.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42134.1 LDB: Largest compute 280 load 0.038760 is 12.9% of average load 0.300936 LDB: Average compute 0.011372 is 3.8% of average load 0.300936 LDB: TIME 42134.1 LOAD: AVG 0.300936 MAX 0.320738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42134.1 LOAD: AVG 0.300936 MAX 0.320738 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42134.1 LOAD: AVG 0.300936 MAX 0.318566 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42134.1 LDB: =============== DONE WITH MIGRATION ================ 42134.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45866500 158.737 -516.779 21.6634 -516.779 630.482 35.6408 21.6634 35.6408 510.966 GPRESSURE: 45866500 163.573 -537.909 88.3052 -603.835 630.588 108.652 42.3036 -104.048 599.542 PRESSAVG: 45866500 -44.9463 0.238232 -8.9629 0.238232 88.456 -57.5083 -8.9629 -57.5083 4.8395 GPRESSAVG: 45866500 -41.9001 1.36569 -9.21839 0.112507 89.8427 -56.0149 -7.79844 -59.4532 3.05096 TIMING: 45866500 CPU: 42135.4, 0.00903806/step Wall: 42135.4, 0.00903806/step, 10.3775 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45866500 1857.9510 10321.7042 6807.0869 101.6054 -67896.3675 -443.5452 0.0000 0.0000 22149.4489 -27102.1164 313.0050 -49251.5652 -26933.4239 310.2086 433.3952 464.5676 311092.7226 16.1164 16.9978 PRESSURE: 45867000 -541.824 421.28 -51.2036 421.28 38.6432 390.405 -51.2036 390.405 383.18 GPRESSURE: 45867000 -443.083 388.249 -118.513 265.192 43.6186 276.515 -121.888 618.351 374.342 PRESSAVG: 45867000 -7.12996 3.65533 88.4482 3.65533 15.3198 -40.3521 88.4482 -40.3521 -6.37165 GPRESSAVG: 45867000 -6.87318 0.477562 86.0753 7.90489 15.8788 -41.4549 88.3055 -39.5955 -8.31911 TIMING: 45867000 CPU: 42139.9, 0.00895597/step Wall: 42139.9, 0.00895597/step, 10.2819 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45867000 1879.5827 10456.9875 6822.4496 88.5316 -67639.9132 -605.9482 0.0000 0.0000 21997.0304 -27001.2796 310.8511 -48998.3100 -26831.5314 311.6371 -40.0003 -8.3740 311932.9701 0.6061 0.2289 PRESSURE: 45867500 -357.895 -154.384 -344.762 -154.384 -843.195 -238.066 -344.762 -238.066 -421.68 GPRESSURE: 45867500 -305.729 -277.361 -168.038 -292.197 -865.256 -263.073 -335.106 36.4405 -382.967 PRESSAVG: 45867500 -76.1731 3.36576 -13.5098 3.36576 23.0089 -52.3346 -13.5098 -52.3346 -12.3293 GPRESSAVG: 45867500 -75.7605 4.88665 -13.2671 0.72934 22.8612 -53.3758 -12.9934 -50.7955 -10.6941 TIMING: 45867500 CPU: 42144.4, 0.0090178/step Wall: 42144.4, 0.0090178/step, 10.3517 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45867500 1872.2375 10452.2422 6808.3801 77.2675 -67531.6090 -696.6951 0.0000 0.0000 21959.8779 -27058.2989 310.3261 -49018.1768 -26880.1906 310.7550 -540.9230 -517.9840 312051.1552 -21.8311 -21.1978 LDB: ============= START OF LOAD BALANCING ============== 42148.2 LDB: ============== END OF LOAD BALANCING =============== 42148.2 LDB: =============== DONE WITH MIGRATION ================ 42148.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42148.5 LDB: Largest compute 1508 load 0.037251 is 12.4% of average load 0.301158 LDB: Average compute 0.011316 is 3.8% of average load 0.301158 LDB: TIME 42148.5 LOAD: AVG 0.301158 MAX 0.328668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42148.5 LOAD: AVG 0.301158 MAX 0.328668 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42148.5 LOAD: AVG 0.301158 MAX 0.319226 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42148.5 LDB: =============== DONE WITH MIGRATION ================ 42148.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45868000 84.061 34.2957 46.0391 34.2957 -122.274 368.734 46.0391 368.734 82.2984 GPRESSURE: 45868000 118.665 168.883 -173.86 -92.6958 6.53221 345.329 -41.9061 315.547 20.2522 PRESSAVG: 45868000 -96.4804 32.0171 33.1535 32.0171 139.785 10.2221 33.1535 10.2221 48.2965 GPRESSAVG: 45868000 -94.6906 32.6575 32.8512 31.816 141.029 8.70502 34.6955 9.80141 49.0526 TIMING: 45868000 CPU: 42148.9, 0.00902439/step Wall: 42148.9, 0.00902439/step, 10.358 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45868000 1905.2296 10408.0777 6846.0536 85.6520 -67867.7568 -507.9926 0.0000 0.0000 21939.5310 -27191.2053 310.0386 -49130.7364 -27023.6573 311.1315 14.6951 48.4833 311294.5077 30.5337 31.7970 PRESSURE: 45868500 -352.384 -162.774 482.389 -162.774 -182.123 -330.813 482.389 -330.813 77.7684 GPRESSURE: 45868500 -228.596 -249.064 510.801 -312.878 -133.13 -265.614 480.56 -219.475 -24.1202 PRESSAVG: 45868500 -45.5219 40.8822 24.0821 40.8822 33.7888 -55.8224 24.0821 -55.8224 -5.63203 GPRESSAVG: 45868500 -46.1076 41.1265 24.9517 39.8303 33.378 -57.5695 24.9504 -55.6973 -4.84939 TIMING: 45868500 CPU: 42153.4, 0.00891723/step Wall: 42153.4, 0.00891723/step, 10.2338 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45868500 1927.2494 10362.0128 6829.0895 81.0491 -67691.5722 -757.9693 0.0000 0.0000 22094.1703 -27155.9703 312.2239 -49250.1406 -26984.8201 310.3465 -152.2462 -128.6155 310662.1371 -5.7884 -5.8597 PRESSURE: 45869000 -630.904 -103.089 -250.723 -103.089 -492.771 -317.4 -250.723 -317.4 -131.46 GPRESSURE: 45869000 -586.286 -131.027 -239.518 -109.721 -313.884 -209.4 -182.413 -203.475 -223.764 PRESSAVG: 45869000 -16.4369 -32.7481 58.4288 -32.7481 0.726209 -93.7257 58.4288 -93.7257 3.0992 GPRESSAVG: 45869000 -16.8786 -31.672 57.8342 -32.7818 1.5327 -94.4192 57.005 -95.3493 3.70853 TIMING: 45869000 CPU: 42157.8, 0.00890648/step Wall: 42157.8, 0.00890648/step, 10.2202 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45869000 1945.7554 10547.7943 6892.2137 76.1252 -67952.1936 -462.5906 0.0000 0.0000 22006.4178 -26946.4778 310.9838 -48952.8956 -26773.1433 311.7607 -418.3785 -374.6449 311069.4283 -4.2038 -3.8791 LDB: ============= START OF LOAD BALANCING ============== 42162.4 LDB: ============== END OF LOAD BALANCING =============== 42162.4 LDB: =============== DONE WITH MIGRATION ================ 42162.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42162.8 LDB: Largest compute 280 load 0.036623 is 12.1% of average load 0.302211 LDB: Average compute 0.011359 is 3.8% of average load 0.302211 LDB: TIME 42162.8 LOAD: AVG 0.302211 MAX 0.322252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42162.8 LOAD: AVG 0.302211 MAX 0.322252 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42162.8 LOAD: AVG 0.302211 MAX 0.318213 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42162.8 LDB: =============== DONE WITH MIGRATION ================ 42162.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45869500 -341.726 -304.676 -149.901 -304.676 -194.434 171.569 -149.901 171.569 -222.896 GPRESSURE: 45869500 -156.853 -425.992 -123.181 -208.01 -98.8249 184.532 32.3234 133.87 -371.5 PRESSAVG: 45869500 40.9287 -30.1876 20.5851 -30.1876 -18.6156 -30.2677 20.5851 -30.2677 -28.9686 GPRESSAVG: 45869500 39.876 -32.5429 18.7893 -31.5622 -18.9451 -31.3164 21.2848 -33.1098 -29.1114 TIMING: 45869500 CPU: 42162.3, 0.00895036/step Wall: 42162.3, 0.00895036/step, 10.2693 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45869500 1862.1644 10481.2363 6842.6171 88.0079 -67802.1402 -609.7849 0.0000 0.0000 21916.3532 -27221.5462 309.7111 -49137.8994 -27046.8857 311.3877 -253.0185 -209.0593 311520.5422 -2.2185 -2.7269 WRITING COORDINATES TO DCD FILE AT STEP 45870000 WRITING COORDINATES TO RESTART FILE AT STEP 45870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45870000 -271.802 -44.6892 -416.978 -44.6892 -207.295 519.408 -416.978 519.408 -532.393 GPRESSURE: 45870000 -214.546 97.5529 -307.052 181.178 -227.889 424.163 -271.463 174.978 -560.341 PRESSAVG: 45870000 -57.1324 -28.4175 -17.6245 -28.4175 94.2319 -7.1456 -17.6245 -7.1456 -21.0207 GPRESSAVG: 45870000 -58.0529 -28.5356 -18.2914 -28.6875 93.4916 -9.18945 -16.8624 -6.11197 -21.7484 TIMING: 45870000 CPU: 42166.8, 0.0089353/step Wall: 42166.8, 0.0089353/step, 10.2508 hours remaining, 3762.855469 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: 45870000 1883.9184 10238.9764 6780.0726 87.7838 -68021.2002 -483.6902 0.0000 0.0000 21935.9583 -27578.1810 309.9881 -49514.1392 -27402.4598 308.7251 -337.1633 -334.2586 311567.8431 5.3596 4.5634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45870000 PRESSURE: 45870500 -592.336 -137.859 353.781 -137.859 488.72 -205.539 353.781 -205.539 -719.627 GPRESSURE: 45870500 -671.119 -202.643 307.304 -58.3294 489.749 -35.7743 221.567 -404.329 -621.416 PRESSAVG: 45870500 -65.332 12.9435 -23.2511 12.9435 34.4196 1.14344 -23.2511 1.14344 -30.7972 GPRESSAVG: 45870500 -65.1995 13.2612 -23.3798 15.6922 33.2111 2.14071 -25.8408 0.148634 -28.4504 TIMING: 45870500 CPU: 42171.2, 0.00896745/step Wall: 42171.2, 0.00896745/step, 10.2864 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45870500 1959.8840 10310.3269 6776.8585 77.7021 -68079.3556 -456.4993 0.0000 0.0000 22042.3383 -27368.7451 311.4914 -49411.0834 -27199.4496 309.1557 -274.4142 -267.5952 310285.8692 -20.5699 -20.1462 LDB: ============= START OF LOAD BALANCING ============== 42176.8 LDB: ============== END OF LOAD BALANCING =============== 42176.8 LDB: =============== DONE WITH MIGRATION ================ 42176.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42177.1 LDB: Largest compute 280 load 0.037918 is 12.6% of average load 0.301606 LDB: Average compute 0.011393 is 3.8% of average load 0.301606 LDB: TIME 42177.1 LOAD: AVG 0.301606 MAX 0.324158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42177.2 LOAD: AVG 0.301606 MAX 0.324158 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42177.2 LOAD: AVG 0.301606 MAX 0.319389 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42177.2 LDB: =============== DONE WITH MIGRATION ================ 42177.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45871000 -130.494 523.75 -280.987 523.75 449.493 305.819 -280.987 305.819 -701.552 GPRESSURE: 45871000 -32.6023 327.566 -407.992 534.22 273.372 340.642 -219.138 260.828 -555.474 PRESSAVG: 45871000 -73.2609 -38.6869 5.68773 -38.6869 13.7881 5.14936 5.68773 5.14936 -16.0358 GPRESSAVG: 45871000 -74.4538 -39.1966 4.59506 -40.708 12.9605 3.27681 5.55608 5.04287 -14.5733 TIMING: 45871000 CPU: 42175.7, 0.00899916/step Wall: 42175.7, 0.00899916/step, 10.3215 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45871000 1869.5957 10508.0254 6796.1176 77.8036 -67472.5968 -711.3964 0.0000 0.0000 21592.6430 -27339.8079 305.1365 -48932.4509 -27166.7705 310.1687 -127.5176 -104.9015 311599.7786 -25.1695 -25.3555 PRESSURE: 45871500 -104.369 -6.66211 -497.311 -6.66211 43.1179 42.2471 -497.311 42.2471 -183.831 GPRESSURE: 45871500 46.6656 -156.085 -539.181 58.1357 -92.9789 149.871 -328.742 -20.553 -128.138 PRESSAVG: 45871500 -51.3138 -25.3813 -5.59324 -25.3813 -4.38847 -10.1178 -5.59324 -10.1178 29.3093 GPRESSAVG: 45871500 -48.5863 -23.928 -4.61145 -23.6664 -4.48035 -9.1927 -5.26456 -11.6408 28.9676 TIMING: 45871500 CPU: 42180.2, 0.00888359/step Wall: 42180.2, 0.00888359/step, 10.1877 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45871500 1876.2180 10389.3506 6909.2005 80.8560 -67680.0575 -679.1910 0.0000 0.0000 22034.0124 -27069.6111 311.3738 -49103.6234 -26892.8137 309.9170 -81.6939 -58.1506 311148.9045 -8.7977 -8.0330 PRESSURE: 45872000 -353.21 142.198 -5.57266 142.198 -501.643 -585.954 -5.57266 -585.954 -48.1342 GPRESSURE: 45872000 -363.573 193.228 -83.9034 85.583 -477.248 -407.746 106.038 -558.445 -52.0953 PRESSAVG: 45872000 27.972 23.7424 45.0068 23.7424 39.1109 -46.2282 45.0068 -46.2282 4.1701 GPRESSAVG: 45872000 28.7905 23.3547 45.6232 23.3908 39.3835 -47.3716 45.1562 -46.3074 1.48308 TIMING: 45872000 CPU: 42184.7, 0.00893655/step Wall: 42184.7, 0.00893655/step, 10.2472 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45872000 1863.5870 10481.1222 6818.5017 85.8961 -67619.5520 -771.7102 0.0000 0.0000 22021.2697 -27120.8855 311.1937 -49142.1552 -26947.5454 311.4325 -300.9955 -297.6388 311224.8328 23.7510 23.2190 PRESSURE: 45872500 515.451 -184.978 -106.691 -184.978 -143.813 -13.0187 -106.691 -13.0187 225.937 GPRESSURE: 45872500 512.754 -359.15 -87.4816 25.7432 121.765 -10.1926 -106.824 -2.14052 -34.1296 PRESSAVG: 45872500 37.3408 -42.4384 -20.2095 -42.4384 -39.1946 -19.3115 -20.2095 -19.3115 -17.0433 GPRESSAVG: 45872500 38.5265 -42.3584 -22.0666 -41.703 -40.6012 -19.0407 -18.4591 -17.6908 -16.8878 TIMING: 45872500 CPU: 42189.1, 0.00889722/step Wall: 42189.1, 0.00889722/step, 10.2009 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45872500 1887.0432 10430.1965 6887.0350 94.2714 -68013.2359 -422.8365 0.0000 0.0000 21913.4673 -27224.0589 309.6703 -49137.5263 -27058.2173 310.4485 199.1918 200.1295 311761.3738 -6.2991 -6.3208 LDB: ============= START OF LOAD BALANCING ============== 42191.1 LDB: ============== END OF LOAD BALANCING =============== 42191.1 LDB: =============== DONE WITH MIGRATION ================ 42191.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42191.4 LDB: Largest compute 104 load 0.035984 is 12.0% of average load 0.300816 LDB: Average compute 0.011345 is 3.8% of average load 0.300816 LDB: TIME 42191.4 LOAD: AVG 0.300816 MAX 0.326813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42191.4 LOAD: AVG 0.300816 MAX 0.326813 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42191.4 LOAD: AVG 0.300816 MAX 0.318716 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42191.4 LDB: =============== DONE WITH MIGRATION ================ 42191.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45873000 128.03 -250.477 -517.46 -250.477 254.264 304.957 -517.46 304.957 679.96 GPRESSURE: 45873000 374.324 -204.75 -527.657 -222.238 312.763 370.937 -538.703 135.691 410.276 PRESSAVG: 45873000 40.4288 -20.0713 -21.5285 -20.0713 -56.3718 -11.4685 -21.5285 -11.4685 20.5105 GPRESSAVG: 45873000 40.7787 -20.8049 -22.8481 -20.3156 -54.6731 -10.6717 -19.0086 -13.0288 20.5697 TIMING: 45873000 CPU: 42193.6, 0.00891817/step Wall: 42193.6, 0.00891817/step, 10.2237 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45873000 1864.3009 10306.5138 6779.0298 92.2129 -67816.6315 -456.9780 0.0000 0.0000 21853.7880 -27377.7640 308.8269 -49231.5520 -27206.4771 309.7211 354.0845 365.7877 311509.4747 1.5225 2.2251 PRESSURE: 45873500 1041.17 -41.7381 -50.9675 -41.7381 349.435 57.5266 -50.9675 57.5266 496.851 GPRESSURE: 45873500 1043.38 154.72 -37.8786 90.8366 358.021 -3.65388 -59.8618 -171.581 593.677 PRESSAVG: 45873500 -59.49 29.259 -19.8619 29.259 19.0288 37.2617 -19.8619 37.2617 -18.9326 GPRESSAVG: 45873500 -60.3419 28.4749 -19.3296 27.066 19.5686 39.7158 -18.5723 36.7254 -19.6414 TIMING: 45873500 CPU: 42198, 0.00894416/step Wall: 42198, 0.00894416/step, 10.2522 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45873500 1859.2352 10363.5650 6879.7171 80.7294 -67898.8503 -473.8720 0.0000 0.0000 21817.9748 -27371.5007 308.3208 -49189.4755 -27205.1903 309.0798 629.1528 665.0275 310722.2354 -19.7979 -20.1383 PRESSURE: 45874000 479.564 65.4861 -448.812 65.4861 -306.444 129.141 -448.812 129.141 -413.432 GPRESSURE: 45874000 543.334 113.094 -426.723 -46.504 -168.366 117.831 -343.731 56.5235 -487.108 PRESSAVG: 45874000 45.7235 18.2332 14.4369 18.2332 -38.8131 1.15267 14.4369 1.15267 -8.72406 GPRESSAVG: 45874000 44.7551 16.6005 16.2704 18.0145 -36.962 0.118189 15.953 1.67531 -9.69777 TIMING: 45874000 CPU: 42202.5, 0.00897923/step Wall: 42202.5, 0.00897923/step, 10.2912 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45874000 1864.4951 10372.4597 6841.7769 79.0279 -67950.6383 -533.0097 0.0000 0.0000 22051.8389 -27274.0495 311.6257 -49325.8884 -27108.7806 308.6081 -80.1039 -37.3797 310531.0998 -0.6046 -0.6349 LDB: ============= START OF LOAD BALANCING ============== 42205.4 LDB: ============== END OF LOAD BALANCING =============== 42205.4 LDB: =============== DONE WITH MIGRATION ================ 42205.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42205.7 LDB: Largest compute 280 load 0.036924 is 12.3% of average load 0.301063 LDB: Average compute 0.011360 is 3.8% of average load 0.301063 LDB: TIME 42205.7 LOAD: AVG 0.301063 MAX 0.325471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42205.7 LOAD: AVG 0.301063 MAX 0.325471 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42205.7 LOAD: AVG 0.301063 MAX 0.317556 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42205.7 LDB: =============== DONE WITH MIGRATION ================ 42205.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45874500 -259.233 81.03 -110.744 81.03 -826.668 152.285 -110.744 152.285 -844.446 GPRESSURE: 45874500 -201.553 125.286 -90.6977 138.705 -824.721 111.059 -41.8497 -38.1665 -851.13 PRESSAVG: 45874500 36.4317 -5.80224 -22.9385 -5.80224 -43.4779 47.283 -22.9385 47.283 15 GPRESSAVG: 45874500 37.037 -5.81157 -22.7656 -4.1509 -43.3701 45.6735 -20.4855 45.8384 14.7575 TIMING: 45874500 CPU: 42207, 0.00898032/step Wall: 42207, 0.00898032/step, 10.2912 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45874500 1880.5129 10477.3795 6841.5810 83.7757 -67298.1344 -811.9849 0.0000 0.0000 21844.9436 -26981.9265 308.7019 -48826.8701 -26805.6892 311.4666 -643.4489 -625.8013 311596.5952 2.6513 2.8081 WRITING COORDINATES TO DCD FILE AT STEP 45875000 WRITING COORDINATES TO RESTART FILE AT STEP 45875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45875000 -76.8811 -191.737 149.485 -191.737 80.058 138.74 149.485 138.74 -58.3273 GPRESSURE: 45875000 -52.758 56.8829 -6.7545 -245.172 113.954 258.604 26.9178 160.231 -1.60817 PRESSAVG: 45875000 38.4819 2.93275 19.5625 2.93275 -4.75919 12.1623 19.5625 12.1623 18.4288 GPRESSAVG: 45875000 37.6053 3.39288 18.7268 4.38848 -4.28388 12.5468 18.9191 14.3181 17.5286 TIMING: 45875000 CPU: 42211.5, 0.00896205/step Wall: 42211.5, 0.00896205/step, 10.269 hours remaining, 3762.855469 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: 45875000 1906.6689 10324.6301 6921.0248 81.3161 -67861.8980 -394.9066 0.0000 0.0000 22005.5822 -27017.5825 310.9720 -49023.1647 -26842.3548 311.6879 -18.3835 19.8625 310973.7192 17.3838 16.9500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45875000 PRESSURE: 45875500 455.314 44.9867 413.864 44.9867 -103.418 -164.011 413.864 -164.011 45.9596 GPRESSURE: 45875500 319.533 -74.364 363.469 -17.0853 9.18875 -156.485 418.703 -187.94 113.934 PRESSAVG: 45875500 -76.1029 5.44564 64.1623 5.44564 51.2732 4.70425 64.1623 4.70425 -12.2208 GPRESSAVG: 45875500 -76.084 1.58284 65.1905 5.14229 51.6485 5.89324 63.6818 5.36283 -10.6174 TIMING: 45875500 CPU: 42216, 0.00890643/step Wall: 42216, 0.00890643/step, 10.204 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45875500 1871.6037 10356.9970 6892.3692 79.5255 -67886.3986 -504.2841 0.0000 0.0000 21929.2367 -27260.9507 309.8931 -49190.1874 -27096.9605 311.2144 132.6185 147.5517 311739.4042 -12.3502 -11.6843 LDB: ============= START OF LOAD BALANCING ============== 42219.7 LDB: ============== END OF LOAD BALANCING =============== 42219.7 LDB: =============== DONE WITH MIGRATION ================ 42219.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42220 LDB: Largest compute 2533 load 0.037295 is 12.4% of average load 0.300017 LDB: Average compute 0.011365 is 3.8% of average load 0.300017 LDB: TIME 42220 LOAD: AVG 0.300017 MAX 0.327296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42220 LOAD: AVG 0.300017 MAX 0.327296 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42220 LOAD: AVG 0.300017 MAX 0.317497 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42220 LDB: =============== DONE WITH MIGRATION ================ 42220.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45876000 -169.992 51.6182 99.1661 51.6182 -236.115 436.249 99.1661 436.249 -79.0259 GPRESSURE: 45876000 -105.258 124.6 7.99448 -151.27 -178.86 459.62 -24.6528 354.836 -181.716 PRESSAVG: 45876000 -11.8556 -5.81147 36.4585 -5.81147 -24.1328 -53.2169 36.4585 -53.2169 31.8882 GPRESSAVG: 45876000 -12.3176 -4.93494 36.2587 -4.44626 -23.8553 -54.6754 36.2381 -55.1151 29.8275 TIMING: 45876000 CPU: 42220.4, 0.0089328/step Wall: 42220.4, 0.0089328/step, 10.233 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45876000 1920.1107 10447.0579 6838.9334 91.1003 -67936.5522 -479.2324 0.0000 0.0000 22013.5659 -27105.0164 311.0848 -49118.5823 -26943.6975 311.3812 -161.7108 -155.2781 311514.4023 -1.3667 -2.1151 PRESSURE: 45876500 -153.902 -21.9375 60.9983 -21.9375 -379.394 321.722 60.9983 321.722 -307.646 GPRESSURE: 45876500 -189.326 173.51 98.3004 52.6458 -398.91 209.481 179.489 409.62 -242.702 PRESSAVG: 45876500 -7.74011 -0.623692 -22.8219 -0.623692 -2.93232 23.0296 -22.8219 23.0296 20.9171 GPRESSAVG: 45876500 -7.60166 1.23674 -24.4389 0.394133 -0.792186 23.3156 -22.0137 23.4973 23.0935 TIMING: 45876500 CPU: 42224.9, 0.00893049/step Wall: 42224.9, 0.00893049/step, 10.2291 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45876500 1896.6954 10357.8080 6854.5935 79.8495 -67622.8036 -840.4157 0.0000 0.0000 22189.0340 -27085.2389 313.5644 -49274.2729 -26906.4530 310.5689 -280.3138 -276.9797 312190.2370 3.4149 4.8999 PRESSURE: 45877000 -231.837 16.765 324.682 16.765 -523.229 -157.273 324.682 -157.273 -77.7108 GPRESSURE: 45877000 -347.372 -74.1426 199.434 147.293 -399.248 -241.204 226.613 -286.306 -47.316 PRESSAVG: 45877000 23.0897 -4.83148 -21.8454 -4.83148 15.1016 -16.2669 -21.8454 -16.2669 13.7935 GPRESSAVG: 45877000 24.4798 -5.8418 -20.1397 -4.53068 13.484 -18.1399 -23.4534 -18.7123 14.7872 TIMING: 45877000 CPU: 42229.3, 0.00892525/step Wall: 42229.3, 0.00892525/step, 10.2219 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45877000 1847.7738 10228.2634 6880.2566 87.5437 -67509.0772 -704.6475 0.0000 0.0000 22059.3098 -27110.5773 311.7312 -49169.8871 -26932.5754 310.3067 -277.5923 -264.6451 311630.5715 17.3283 17.5837 LDB: ============= START OF LOAD BALANCING ============== 42234 LDB: ============== END OF LOAD BALANCING =============== 42234 LDB: =============== DONE WITH MIGRATION ================ 42234 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42234.3 LDB: Largest compute 2940 load 0.037342 is 12.4% of average load 0.300065 LDB: Average compute 0.011349 is 3.8% of average load 0.300065 LDB: TIME 42234.3 LOAD: AVG 0.300065 MAX 0.324765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42234.3 LOAD: AVG 0.300065 MAX 0.324765 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42234.3 LOAD: AVG 0.300065 MAX 0.318024 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42234.3 LDB: =============== DONE WITH MIGRATION ================ 42234.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45877500 -6.53204 54.8911 -22.9046 54.8911 23.7563 -184.237 -22.9046 -184.237 319.907 GPRESSURE: 45877500 56.3974 -99.3397 95.3493 -9.28719 22.189 -299.547 -214.556 -79.167 293.111 PRESSAVG: 45877500 -37.2908 22.8816 -27.7136 22.8816 37.8908 -22.2962 -27.7136 -22.2962 26.239 GPRESSAVG: 45877500 -36.898 24.0184 -29.8436 21.4143 37.2769 -23.08 -26.2814 -20.885 25.1436 TIMING: 45877500 CPU: 42233.8, 0.00897401/step Wall: 42233.8, 0.00897401/step, 10.2765 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45877500 1911.1645 10374.7856 6896.6094 80.6707 -67695.8103 -621.5916 0.0000 0.0000 21904.7558 -27149.4159 309.5472 -49054.1717 -26979.6233 311.1415 112.3770 123.8992 312023.8291 8.9463 8.5075 PRESSURE: 45878000 157.355 -96.0749 34.2023 -96.0749 -91.8907 -308.618 34.2023 -308.618 -148.146 GPRESSURE: 45878000 330.18 -61.2455 156.71 83.8391 -216.526 -288.739 -6.93864 -128.189 -116.124 PRESSAVG: 45878000 -1.91699 19.6919 37.9157 19.6919 -28.0568 23.6377 37.9157 23.6377 37.3546 GPRESSAVG: 45878000 -2.23218 21.4589 38.2818 19.849 -29.9831 24.0359 34.9019 20.5184 37.6046 TIMING: 45878000 CPU: 42238.3, 0.00894388/step Wall: 42238.3, 0.00894388/step, 10.2407 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45878000 1899.2864 10327.5103 6863.8383 85.3548 -67654.9381 -711.9354 0.0000 0.0000 21938.2932 -27252.5907 310.0211 -49190.8839 -27081.8118 310.8543 -27.5604 -0.8233 310862.8950 2.4603 1.7964 PRESSURE: 45878500 -199.045 -24.1407 274.608 -24.1407 -359.328 72.9887 274.608 72.9887 121.334 GPRESSURE: 45878500 -239.368 -36.4806 182.907 -17.353 -211.95 -50.028 389.747 -31.7351 108.43 PRESSAVG: 45878500 -5.28502 -8.09909 -1.66785 -8.09909 -2.54738 -3.53513 -1.66785 -3.53513 7.6472 GPRESSAVG: 45878500 -4.82813 -10.8244 -2.24684 -6.6035 -1.00748 -5.73477 0.0907743 -2.08369 8.1009 TIMING: 45878500 CPU: 42242.8, 0.00893898/step Wall: 42242.8, 0.00893898/step, 10.2339 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45878500 1855.8495 10134.3518 6839.9744 72.0755 -67514.3679 -781.1044 0.0000 0.0000 22063.6982 -27329.5229 311.7933 -49393.2211 -27149.4103 309.6452 -145.6794 -114.2960 311214.4308 -0.0617 0.7551 LDB: ============= START OF LOAD BALANCING ============== 42248.3 LDB: ============== END OF LOAD BALANCING =============== 42248.3 LDB: =============== DONE WITH MIGRATION ================ 42248.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42248.7 LDB: Largest compute 2501 load 0.038831 is 12.8% of average load 0.303037 LDB: Average compute 0.011430 is 3.8% of average load 0.303037 LDB: TIME 42248.7 LOAD: AVG 0.303037 MAX 0.329143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42248.7 LOAD: AVG 0.303037 MAX 0.329143 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42248.7 LOAD: AVG 0.303037 MAX 0.320728 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42248.7 LDB: =============== DONE WITH MIGRATION ================ 42248.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45879000 227.33 -265.808 -432.947 -265.808 -38.2197 58.213 -432.947 58.213 -62.9409 GPRESSURE: 45879000 297.216 -70.8243 -517.157 -159.029 70.8188 -12.1246 -380.218 -49.3886 -165.079 PRESSAVG: 45879000 40.3825 -2.30578 0.745513 -2.30578 3.71883 64.1653 0.745513 64.1653 -5.43061 GPRESSAVG: 45879000 41.9795 -0.496302 0.707728 -0.852366 3.98701 63.975 1.37405 64.1653 -4.79632 TIMING: 45879000 CPU: 42247.3, 0.00897082/step Wall: 42247.3, 0.00897082/step, 10.2691 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45879000 1897.7539 10308.0685 6935.0577 86.0835 -67625.4049 -653.9043 0.0000 0.0000 21694.0264 -27358.3192 306.5692 -49052.3456 -27190.4835 308.3757 42.0564 67.6518 309303.6278 12.8903 13.7234 PRESSURE: 45879500 -317.609 195.196 -167.251 195.196 -781.775 -179.723 -167.251 -179.723 -275.491 GPRESSURE: 45879500 -363.294 166.456 -12.5367 268.206 -691.167 -309.869 -68.7454 -29.1254 -223.65 PRESSAVG: 45879500 85.6248 26.1979 29.6697 26.1979 -29.3486 -15.6298 29.6697 -15.6298 13.9714 GPRESSAVG: 45879500 85.0641 24.8612 30.6634 28.0333 -31.194 -15.1898 31.393 -15.2725 13.8386 TIMING: 45879500 CPU: 42251.7, 0.00893433/step Wall: 42251.7, 0.00893433/step, 10.2261 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45879500 1940.0240 10311.7476 6863.1522 89.0344 -67451.8268 -896.3494 0.0000 0.0000 21924.8415 -27219.3764 309.8310 -49144.2179 -27052.2190 309.8272 -458.2918 -426.0373 310775.9557 23.4159 22.5696 WRITING COORDINATES TO DCD FILE AT STEP 45880000 WRITING COORDINATES TO RESTART FILE AT STEP 45880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45880000 -262.353 -215.184 -72.4538 -215.184 264.047 -50.1062 -72.4538 -50.1062 694.334 GPRESSURE: 45880000 -203.427 -166.347 -25.5623 -11.2349 211.046 29.007 0.584892 63.8931 749.925 PRESSAVG: 45880000 34.4787 24.3018 -4.42009 24.3018 -50.609 32.6061 -4.42009 32.6061 -4.85838 GPRESSAVG: 45880000 34.563 24.6937 -5.08354 22.6943 -51.9455 32.5847 -2.81121 31.1514 -2.9632 TIMING: 45880000 CPU: 42256.2, 0.00893534/step Wall: 42256.2, 0.00893534/step, 10.226 hours remaining, 3762.855469 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: 45880000 1806.1003 10293.0869 6808.5684 80.2151 -67865.1322 -641.1021 0.0000 0.0000 21963.6864 -27554.5771 310.3799 -49518.2635 -27383.5162 309.5561 232.0095 252.5147 310098.6906 -6.9962 -6.7819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45880000 PRESSURE: 45880500 -275.576 103.847 288.574 103.847 -374.502 421.077 288.574 421.077 -159.113 GPRESSURE: 45880500 -298.734 -8.56639 289.758 136.851 -286.821 519.478 351.079 350.349 -181.21 PRESSAVG: 45880500 21.6076 51.6879 -0.301451 51.6879 -0.322299 24.6028 -0.301451 24.6028 -36.9268 GPRESSAVG: 45880500 20.7607 50.0675 -0.825742 51.6193 0.986405 24.9717 -1.18299 25.5955 -36.761 TIMING: 45880500 CPU: 42260.7, 0.00894163/step Wall: 42260.7, 0.00894163/step, 10.232 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45880500 1924.8396 10315.1791 6879.2363 81.2165 -67599.6014 -867.5320 0.0000 0.0000 21989.4910 -27277.1707 310.7446 -49266.6617 -27098.4937 309.1132 -269.7304 -255.5884 310009.5800 -5.2138 -5.0046 LDB: ============= START OF LOAD BALANCING ============== 42262.6 LDB: ============== END OF LOAD BALANCING =============== 42262.6 LDB: =============== DONE WITH MIGRATION ================ 42262.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42263 LDB: Largest compute 96 load 0.038912 is 12.9% of average load 0.301332 LDB: Average compute 0.011403 is 3.8% of average load 0.301332 LDB: TIME 42263 LOAD: AVG 0.301332 MAX 0.32248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42263 LOAD: AVG 0.301332 MAX 0.32248 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42263 LOAD: AVG 0.301332 MAX 0.318908 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42263 LDB: =============== DONE WITH MIGRATION ================ 42263 Info: useSync: 1 useProxySync: 0 PRESSURE: 45881000 -397.966 65.1375 32.3351 65.1375 -948.711 271.929 32.3351 271.929 -150.017 GPRESSURE: 45881000 -348.235 -27.2185 -52.222 -0.86622 -915.32 324.961 139.294 -52.0625 -159.965 PRESSAVG: 45881000 -7.50798 13.8445 47.3223 13.8445 -10.0834 29.6629 47.3223 29.6629 4.08695 GPRESSAVG: 45881000 -6.93299 14.4306 46.2096 14.2918 -9.53211 30.7248 47.2562 28.6255 5.28926 TIMING: 45881000 CPU: 42265.2, 0.00898967/step Wall: 42265.2, 0.00898967/step, 10.2857 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45881000 1893.4392 10320.7326 6810.2020 75.3184 -67802.3316 -586.1079 0.0000 0.0000 21689.2031 -27599.5442 306.5011 -49288.7473 -27425.4973 309.3701 -498.8980 -474.5065 311415.7373 -4.5015 -3.7253 PRESSURE: 45881500 121.988 169.907 -209.229 169.907 -356.704 47.283 -209.229 47.283 -88.3293 GPRESSURE: 45881500 72.9368 132.342 -157.909 -59.5952 -159.052 -93.216 -124.999 99.8021 -160.292 PRESSAVG: 45881500 -45.8125 -8.25847 15.2324 -8.25847 25.1664 12.0726 15.2324 12.0726 -18.1903 GPRESSAVG: 45881500 -45.6814 -7.62408 15.1025 -9.51376 25.9617 10.2434 15.8813 12.9342 -18.665 TIMING: 45881500 CPU: 42269.7, 0.00900713/step Wall: 42269.7, 0.00900713/step, 10.3044 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45881500 1855.4562 10388.4560 6815.3638 88.9637 -67712.1050 -639.9838 0.0000 0.0000 21762.0543 -27441.7949 307.5306 -49203.8491 -27276.7909 308.5262 -107.6818 -82.1356 312216.1329 -12.9455 -12.7949 PRESSURE: 45882000 -536.448 -174.768 -298.65 -174.768 -166.609 198.63 -298.65 198.63 5.0975 GPRESSURE: 45882000 -403.853 -292.055 -316.763 -156.649 -240.544 116.445 -327.811 81.9832 -22.7995 PRESSAVG: 45882000 8.75444 -21.9736 4.16856 -21.9736 12.6568 25.4568 4.16856 25.4568 -28.1035 GPRESSAVG: 45882000 7.16672 -24.699 6.85208 -22.0326 14.8252 27.6641 3.4003 25.826 -28.172 TIMING: 45882000 CPU: 42274.1, 0.00894834/step Wall: 42274.1, 0.00894834/step, 10.2359 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45882000 1857.0264 10416.3221 6884.2931 87.4573 -67807.8181 -595.3667 0.0000 0.0000 21883.9575 -27274.1285 309.2533 -49158.0859 -27103.1903 309.9033 -232.6531 -222.3987 310498.7779 -2.2307 -2.0600 LDB: ============= START OF LOAD BALANCING ============== 42277 LDB: ============== END OF LOAD BALANCING =============== 42277 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42277 LDB: ============= START OF LOAD BALANCING ============== 42277.3 LDB: Largest compute 280 load 0.039164 is 13.0% of average load 0.301942 LDB: Average compute 0.011360 is 3.8% of average load 0.301942 LDB: TIME 42277.3 LOAD: AVG 0.301942 MAX 0.320831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42277.3 LOAD: AVG 0.301942 MAX 0.320831 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42277.3 LOAD: AVG 0.301942 MAX 0.318441 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42277.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42277.3 PRESSURE: 45882500 -333.812 -70.0673 -116.622 -70.0673 21.753 -110.299 -116.622 -110.299 -33.6828 GPRESSURE: 45882500 -382.247 -67.406 29.2078 -83.0965 80.4498 -107.648 97.5897 -75.8893 17.6805 PRESSAVG: 45882500 42.0203 20.1227 0.633659 20.1227 -52.1539 0.955084 0.633659 0.955084 29.529 GPRESSAVG: 45882500 41.8562 20.239 -0.817203 20.6221 -52.3447 0.87695 2.5037 2.64904 28.2612 TIMING: 45882500 CPU: 42278.6, 0.00890575/step Wall: 42278.6, 0.00890575/step, 10.186 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45882500 1864.2787 10277.8492 6867.6523 86.5425 -67468.5296 -759.8399 0.0000 0.0000 21825.3534 -27306.6934 308.4251 -49132.0468 -27128.6917 310.2069 -115.2473 -94.7055 310940.4632 6.4651 5.9242 PRESSURE: 45883000 -388.781 166.555 -5.3758 166.555 -360.338 285.751 -5.3758 285.751 -294.256 GPRESSURE: 45883000 -482.2 75.5456 -4.86302 260.849 -243.133 191.94 -31.0431 200.457 -246.417 PRESSAVG: 45883000 -40.1824 -10.4125 12.3796 -10.4125 61.4129 62.5126 12.3796 62.5126 -3.12097 GPRESSAVG: 45883000 -42.2593 -10.0668 15.6699 -12.6501 61.7873 64.1316 9.77582 61.5873 -3.06991 TIMING: 45883000 CPU: 42283.1, 0.00896899/step Wall: 42283.1, 0.00896899/step, 10.257 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45883000 1886.6388 10267.4874 6821.7037 79.3390 -67854.5734 -605.8602 0.0000 0.0000 21887.0963 -27518.1684 309.2976 -49405.2647 -27351.2384 308.8009 -347.7916 -323.9168 310993.8342 6.0365 5.4860 PRESSURE: 45883500 -700.118 72.0694 76.2279 72.0694 44.6811 -37.4338 76.2279 -37.4338 29.6621 GPRESSURE: 45883500 -563.69 193.508 170.275 -117.752 -115.889 -92.9053 -27.8205 -48.9208 103.221 PRESSAVG: 45883500 -21.6285 -21.0566 -6.29995 -21.0566 37.8452 28.8886 -6.29995 28.8886 -13.9493 GPRESSAVG: 45883500 -22.5359 -20.0792 -8.45344 -21.384 38.4503 27.3429 -3.92068 30.3262 -12.6667 TIMING: 45883500 CPU: 42287.5, 0.00890368/step Wall: 42287.5, 0.00890368/step, 10.1811 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45883500 1864.0767 10252.1142 6915.7374 86.9653 -67627.8888 -723.7031 0.0000 0.0000 21891.0626 -27341.6357 309.3537 -49232.6983 -27159.0352 308.1989 -208.5917 -192.1193 311804.7867 0.7558 1.0825 LDB: ============= START OF LOAD BALANCING ============== 42291.3 LDB: ============== END OF LOAD BALANCING =============== 42291.3 LDB: =============== DONE WITH MIGRATION ================ 42291.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42291.6 LDB: Largest compute 112 load 0.035916 is 12.0% of average load 0.300500 LDB: Average compute 0.011337 is 3.8% of average load 0.300500 LDB: TIME 42291.6 LOAD: AVG 0.3005 MAX 0.322549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42291.6 LOAD: AVG 0.3005 MAX 0.322549 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42291.6 LOAD: AVG 0.3005 MAX 0.318114 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42291.6 LDB: =============== DONE WITH MIGRATION ================ 42291.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45884000 -278.112 -53.9271 10.3321 -53.9271 -234.754 203.717 10.3321 203.717 -17.614 GPRESSURE: 45884000 -269.418 102.869 21.8455 -18.867 -51.6813 119.926 -99.2346 211.08 -90.6438 PRESSAVG: 45884000 45.9862 5.92653 -87.4236 5.92653 -28.5036 55.987 -87.4236 55.987 14.6516 GPRESSAVG: 45884000 47.7038 6.34273 -85.2526 6.36759 -27.6822 57.6914 -87.8909 54.8276 15.6888 TIMING: 45884000 CPU: 42292, 0.0089081/step Wall: 42292, 0.0089081/step, 10.1849 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45884000 1891.1621 10352.9601 6853.6941 81.8193 -67674.7361 -721.5726 0.0000 0.0000 22074.6865 -27141.9865 311.9485 -49216.6730 -26972.5890 309.8624 -176.8265 -137.2477 310629.7645 10.7114 11.9035 PRESSURE: 45884500 422.13 -55.2749 42.4252 -55.2749 385.467 -224.397 42.4252 -224.397 826.175 GPRESSURE: 45884500 425.151 239.81 -34.563 -50.4649 452.312 -300.616 69.6583 -27.3453 763.15 PRESSAVG: 45884500 -39.8356 -16.5439 10.7939 -16.5439 -1.39572 46.558 10.7939 46.558 -2.52203 GPRESSAVG: 45884500 -38.8557 -15.0825 10.6894 -17.521 -1.19972 44.6144 9.99399 50.5614 -2.05537 TIMING: 45884500 CPU: 42296.4, 0.00886261/step Wall: 42296.4, 0.00886261/step, 10.1317 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45884500 1849.5100 10381.3791 6791.4708 92.0600 -67957.7593 -473.5400 0.0000 0.0000 21935.5928 -27381.2865 309.9829 -49316.8792 -27206.8248 310.9558 544.5904 546.8711 310445.7040 -14.5844 -14.0369 WRITING COORDINATES TO DCD FILE AT STEP 45885000 WRITING COORDINATES TO RESTART FILE AT STEP 45885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45885000 468.253 233.395 -159.534 233.395 688.287 171.643 -159.534 171.643 -30.0732 GPRESSURE: 45885000 296.6 148.806 -154.557 116.222 615.892 177.761 -170.502 221.136 221.018 PRESSAVG: 45885000 -22.2956 -36.1492 17.6019 -36.1492 43.7621 51.107 17.6019 51.107 8.4934 GPRESSAVG: 45885000 -21.3397 -34.7193 15.0957 -37.4872 45.4699 51.5927 18.5529 52.5973 10.0834 TIMING: 45885000 CPU: 42300.9, 0.00898707/step Wall: 42300.9, 0.00898707/step, 10.2727 hours remaining, 3762.855469 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: 45885000 1849.6072 10345.0874 6865.7815 90.7319 -67925.8856 -533.0003 0.0000 0.0000 21935.3287 -27372.3493 309.9792 -49307.6780 -27198.6163 309.6416 375.4886 377.8367 311163.6107 9.9866 11.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45885000 LDB: ============= START OF LOAD BALANCING ============== 42305.6 LDB: ============== END OF LOAD BALANCING =============== 42305.6 LDB: =============== DONE WITH MIGRATION ================ 42305.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42305.9 LDB: Largest compute 280 load 0.038469 is 12.7% of average load 0.302147 LDB: Average compute 0.011397 is 3.8% of average load 0.302147 LDB: TIME 42305.9 LOAD: AVG 0.302147 MAX 0.331165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42305.9 LOAD: AVG 0.302147 MAX 0.331165 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42305.9 LOAD: AVG 0.302147 MAX 0.319714 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42305.9 LDB: =============== DONE WITH MIGRATION ================ 42305.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45885500 828.171 -201.747 -64.0812 -201.747 -398.994 189.604 -64.0812 189.604 260.305 GPRESSURE: 45885500 812.145 -261.119 -217.205 -227.672 -316.427 72.1672 38.5443 27.4048 239.019 PRESSAVG: 45885500 17.5817 16.6948 30.8409 16.6948 -3.39093 55.6572 30.8409 55.6572 -7.00725 GPRESSAVG: 45885500 18.3887 15.581 32.8942 17.3544 -3.93888 52.6688 28.934 55.6751 -6.39741 TIMING: 45885500 CPU: 42305.4, 0.00905457/step Wall: 42305.4, 0.00905457/step, 10.3486 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45885500 1847.1904 10362.2784 6833.9497 92.1187 -67904.3465 -596.3796 0.0000 0.0000 21978.1588 -27387.0300 310.5845 -49365.1888 -27219.7464 309.8712 229.8269 244.9126 310108.7199 2.3945 2.6841 PRESSURE: 45886000 289.455 222.769 -215.436 222.769 -369.46 201.336 -215.436 201.336 477.515 GPRESSURE: 45886000 311.388 206.935 -210.682 284.479 -196.422 250.543 -360.088 101.55 365.209 PRESSAVG: 45886000 -48.0574 15.727 -56.1904 15.727 23.7134 -1.44789 -56.1904 -1.44789 1.53539 GPRESSAVG: 45886000 -45.469 14.1822 -52.5478 12.94 24.4044 -1.63663 -54.2303 -2.57253 2.28984 TIMING: 45886000 CPU: 42310, 0.00914607/step Wall: 42310, 0.00914607/step, 10.4519 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45886000 1856.3067 10295.1945 6846.6773 80.4163 -67675.7882 -609.8678 0.0000 0.0000 21810.4681 -27396.5930 308.2147 -49207.0611 -27227.3792 309.6708 132.5033 160.0582 310942.8107 -7.6029 -6.2583 PRESSURE: 45886500 -533.851 11.4624 -20.403 11.4624 13.7969 -0.0954888 -20.403 -0.0954887 492.672 GPRESSURE: 45886500 -375.418 -6.73307 116.059 90.5533 -85.7003 40.5859 41.3952 113.954 463.328 PRESSAVG: 45886500 -22.4939 72.1346 -26.0998 72.1346 4.12549 23.1278 -26.0998 23.1278 -20.7931 GPRESSAVG: 45886500 -22.0086 70.3305 -26.4931 72.8223 3.79847 22.7341 -28.5299 24.0276 -19.1573 TIMING: 45886500 CPU: 42314.5, 0.00902524/step Wall: 42314.5, 0.00902523/step, 10.3126 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45886500 1827.7469 10302.8674 6839.4971 96.0611 -67818.3307 -491.4764 0.0000 0.0000 21714.1774 -27529.4570 306.8540 -49243.6345 -27367.0784 308.4279 -9.1272 0.7364 311358.5393 -13.0538 -12.4558 LDB: ============= START OF LOAD BALANCING ============== 42320.1 LDB: ============== END OF LOAD BALANCING =============== 42320.1 LDB: =============== DONE WITH MIGRATION ================ 42320.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42320.5 LDB: Largest compute 2520 load 0.036378 is 12.1% of average load 0.301285 LDB: Average compute 0.011379 is 3.8% of average load 0.301285 LDB: TIME 42320.5 LOAD: AVG 0.301285 MAX 0.325887 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42320.5 LOAD: AVG 0.301285 MAX 0.325887 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42320.5 LOAD: AVG 0.301285 MAX 0.318627 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42320.5 LDB: =============== DONE WITH MIGRATION ================ 42320.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45887000 -144.336 -189.181 381.595 -189.181 522.39 -220.165 381.595 -220.165 97.0208 GPRESSURE: 45887000 37.455 -69.3145 278.089 -124.571 472.692 -297.113 495.093 -43.6185 94.3903 PRESSAVG: 45887000 -0.19713 54.9904 49.664 54.9904 10.5189 -14.9863 49.664 -14.9863 -19.244 GPRESSAVG: 45887000 1.76109 55.1902 49.0777 52.8267 9.86188 -16.7797 51.2982 -15.9601 -20.751 TIMING: 45887000 CPU: 42319.1, 0.00910541/step Wall: 42319.1, 0.00910541/step, 10.4029 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45887000 1828.4318 10218.5972 6874.3776 78.2450 -67810.1093 -579.5239 0.0000 0.0000 22006.8195 -27383.1620 310.9895 -49389.9815 -27199.1960 309.4469 158.3583 201.5123 311707.6169 -2.9741 -3.0427 PRESSURE: 45887500 329.445 9.26659 239.537 9.26659 -123.925 -219.924 239.537 -219.924 479.386 GPRESSURE: 45887500 227.865 69.1417 167.877 272.253 -74.018 -59.2124 318.771 -169.186 619.615 PRESSAVG: 45887500 -7.79258 74.2918 19.9436 74.2918 63.4173 47.9524 19.9436 47.9524 -9.18178 GPRESSAVG: 45887500 -7.68444 73.492 20.3483 74.6234 63.0023 48.3084 19.0097 48.4389 -7.19106 TIMING: 45887500 CPU: 42323.5, 0.00892447/step Wall: 42323.5, 0.00892447/step, 10.195 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45887500 1872.5110 10420.6552 6882.8859 92.9540 -67947.6727 -483.4303 0.0000 0.0000 21887.8647 -27274.2323 309.3085 -49162.0969 -27100.4523 309.8012 228.3024 257.8207 310655.3323 15.4810 16.0423 PRESSURE: 45888000 -105.465 206.073 -109.545 206.073 -63.076 274.816 -109.545 274.816 -167.541 GPRESSURE: 45888000 -145.195 255.642 -116.345 42.0968 -58.3341 227.394 -210.368 132.132 -100.549 PRESSAVG: 45888000 -16.9097 59.3201 -17.7315 59.3201 9.02215 58.9432 -17.7315 58.9432 -13.3715 GPRESSAVG: 45888000 -17.0842 58.8361 -16.9045 58.4858 8.53092 61.1834 -18.0675 57.079 -11.6217 TIMING: 45888000 CPU: 42328, 0.00890232/step Wall: 42328, 0.00890232/step, 10.1684 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45888000 1812.7745 10406.6713 6952.2970 84.7498 -67417.9841 -873.8338 0.0000 0.0000 21974.9599 -27060.3654 310.5393 -49035.3253 -26891.3164 310.3113 -112.0275 -101.3596 311883.6121 -7.0863 -6.7250 PRESSURE: 45888500 -232.639 377.264 356.635 377.264 143.573 134.925 356.635 134.925 566.303 GPRESSURE: 45888500 -163.024 361.938 469.79 342.19 195.465 55.7722 331.901 195.188 508.793 PRESSAVG: 45888500 12.7354 65.7903 -25.7872 65.7903 -2.99765 21.8531 -25.7872 21.8531 -14.2746 GPRESSAVG: 45888500 13.5341 64.7949 -26.2608 64.3472 -4.06267 19.4054 -27.1205 25.1864 -16.5099 TIMING: 45888500 CPU: 42332.4, 0.00887669/step Wall: 42332.4, 0.00887669/step, 10.1379 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45888500 1828.5704 10428.3753 6899.0600 88.1822 -67606.3454 -644.0852 0.0000 0.0000 21834.2162 -27172.0264 308.5503 -49006.2426 -27000.3783 310.0588 159.0788 180.4113 312104.9997 -1.5123 -2.3462 LDB: ============= START OF LOAD BALANCING ============== 42334.4 LDB: ============== END OF LOAD BALANCING =============== 42334.4 LDB: =============== DONE WITH MIGRATION ================ 42334.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42334.7 LDB: Largest compute 116 load 0.037694 is 12.5% of average load 0.301051 LDB: Average compute 0.011330 is 3.8% of average load 0.301051 LDB: TIME 42334.7 LOAD: AVG 0.301051 MAX 0.328319 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42334.7 LOAD: AVG 0.301051 MAX 0.328319 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42334.7 LOAD: AVG 0.301051 MAX 0.319077 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42334.7 LDB: =============== DONE WITH MIGRATION ================ 42334.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45889000 146.451 -428.248 370.305 -428.248 -417.286 467.678 370.305 467.678 -138.407 GPRESSURE: 45889000 155.013 -391.666 130.501 -274.72 -373.984 336.84 282.633 202.092 -120.393 PRESSAVG: 45889000 8.53969 6.89719 -65.1444 6.89719 4.20309 -33.132 -65.1444 -33.132 6.91348 GPRESSAVG: 45889000 6.01699 5.60931 -62.8439 10.279 5.40161 -34.4178 -64.8373 -34.3235 5.5952 TIMING: 45889000 CPU: 42336.9, 0.00890804/step Wall: 42336.9, 0.00890804/step, 10.1725 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45889000 1846.8983 10266.3011 6868.3956 77.4589 -67479.8701 -626.4445 0.0000 0.0000 21763.5776 -27283.6831 307.5521 -49047.2607 -27111.0102 309.8859 -136.4139 -113.1213 312979.0635 6.5521 5.6713 PRESSURE: 45889500 66.3406 309.737 -162.488 309.737 48.0143 183.456 -162.488 183.456 -16.3052 GPRESSURE: 45889500 -141.759 434.673 -180.525 376.376 275.832 -92.6288 6.24086 148.389 40.2413 PRESSAVG: 45889500 -17.3846 41.9993 -50.7159 41.9993 -61.374 3.21841 -50.7159 3.21841 13.9958 GPRESSAVG: 45889500 -16.9973 39.6334 -51.4092 40.6219 -61.833 4.92867 -49.9812 3.61188 14.3188 TIMING: 45889500 CPU: 42341.3, 0.00887942/step Wall: 42341.3, 0.00887942/step, 10.1386 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45889500 1963.2248 10439.3800 6894.8445 73.9784 -67629.0898 -710.1161 0.0000 0.0000 21889.9554 -27077.8229 309.3380 -48967.7782 -26908.7343 310.0052 32.6832 58.1047 311846.7797 -21.5876 -21.5038 WRITING COORDINATES TO DCD FILE AT STEP 45890000 WRITING COORDINATES TO RESTART FILE AT STEP 45890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45890000 -97.4542 -70.636 91.6328 -70.636 -154.237 -117.598 91.6328 -117.598 247.949 GPRESSURE: 45890000 -83.2351 -261.848 219.087 -59.2063 -66.6397 6.38644 14.5565 -82.381 208.055 PRESSAVG: 45890000 35.8948 22.1147 49.234 22.1147 -46.2627 45.5062 49.234 45.5062 15.6856 GPRESSAVG: 45890000 36.0887 23.8026 48.5194 21.5254 -46.5141 44.2655 49.1684 43.9586 16.2089 TIMING: 45890000 CPU: 42345.8, 0.00902314/step Wall: 42345.8, 0.00902314/step, 10.3014 hours remaining, 3762.855469 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: 45890000 1870.1362 10373.8316 6879.6550 91.0331 -67473.0198 -736.1368 0.0000 0.0000 21803.3555 -27191.1454 308.1142 -48994.5008 -27022.8468 309.7243 -1.2475 19.3933 311463.3663 1.7725 1.9278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45890000 LDB: ============= START OF LOAD BALANCING ============== 42348.7 LDB: ============== END OF LOAD BALANCING =============== 42348.7 LDB: =============== DONE WITH MIGRATION ================ 42348.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42349 LDB: Largest compute 2492 load 0.038270 is 12.7% of average load 0.300951 LDB: Average compute 0.011304 is 3.8% of average load 0.300951 LDB: TIME 42349 LOAD: AVG 0.300951 MAX 0.33221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42349 LOAD: AVG 0.300951 MAX 0.33221 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42349 LOAD: AVG 0.300951 MAX 0.318502 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42349 LDB: =============== DONE WITH MIGRATION ================ 42349 Info: useSync: 1 useProxySync: 0 PRESSURE: 45890500 -190.252 95.8755 -52.9946 95.8755 -93.4138 -271.332 -52.9946 -271.332 150.412 GPRESSURE: 45890500 52.9671 -19.7526 95.8599 66.2335 -140.72 -153.696 -4.12157 -259.707 70.7087 PRESSAVG: 45890500 44.9728 -18.8993 21.4114 -18.8993 25.3484 64.5607 21.4114 64.5607 11.1745 GPRESSAVG: 45890500 44.688 -21.2912 21.6076 -17.6328 25.4861 62.78 17.5726 63.4425 10.9717 TIMING: 45890500 CPU: 42350.3, 0.00891127/step Wall: 42350.3, 0.00891127/step, 10.1725 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45890500 1893.6132 10369.3421 6943.6037 77.4954 -67614.3439 -613.0704 0.0000 0.0000 21996.2189 -26947.1410 310.8397 -48943.3599 -26774.2751 311.0664 -44.4180 -5.6813 311543.2323 27.1653 27.0486 PRESSURE: 45891000 461.95 -385.179 -153.461 -385.179 222.454 -47.687 -153.461 -47.687 -178.393 GPRESSURE: 45891000 430.668 -130.866 -197.943 -540.607 250.183 41.9674 -29.7289 -360.644 -43.0632 PRESSAVG: 45891000 -17.27 17.3582 -33.7989 17.3582 -11.4996 25.2172 -33.7989 25.2172 4.80327 GPRESSAVG: 45891000 -14.7324 17.9789 -33.5202 18.1928 -11.2078 27.769 -33.3861 24.3827 6.26019 TIMING: 45891000 CPU: 42354.7, 0.00886347/step Wall: 42354.7, 0.00886347/step, 10.1167 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45891000 1833.6772 10200.2472 6925.3609 79.2651 -67823.2295 -410.6804 0.0000 0.0000 21795.7720 -27399.5875 308.0071 -49195.3595 -27233.9472 309.5918 168.6703 212.5960 313388.9107 -7.9888 -6.5600 PRESSURE: 45891500 -3.93428 480.716 212.593 480.716 -21.4456 -192.436 212.593 -192.436 -433.037 GPRESSURE: 45891500 -46.7362 337.86 185.984 513.716 -18.598 -335.129 118.947 -120.142 -411.566 PRESSAVG: 45891500 -21.485 -17.0251 9.58638 -17.0251 3.41453 -60.1624 9.58638 -60.1624 23.6078 GPRESSAVG: 45891500 -21.9285 -17.5065 8.86931 -16.0433 3.49718 -59.063 10.1215 -59.344 23.717 TIMING: 45891500 CPU: 42359.2, 0.00889187/step Wall: 42359.2, 0.00889187/step, 10.1478 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45891500 1956.4197 10365.6072 6915.5088 91.6535 -67954.6862 -550.9791 0.0000 0.0000 21883.1298 -27293.3462 309.2416 -49176.4761 -27125.6181 308.6242 -152.8057 -158.9668 312478.8665 1.8458 1.7619 LDB: ============= START OF LOAD BALANCING ============== 42362.9 LDB: ============== END OF LOAD BALANCING =============== 42362.9 LDB: =============== DONE WITH MIGRATION ================ 42362.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42363.3 LDB: Largest compute 2501 load 0.036742 is 12.3% of average load 0.299858 LDB: Average compute 0.011308 is 3.8% of average load 0.299858 LDB: TIME 42363.3 LOAD: AVG 0.299858 MAX 0.328998 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42363.3 LOAD: AVG 0.299858 MAX 0.328998 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42363.3 LOAD: AVG 0.299858 MAX 0.317707 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42363.3 LDB: =============== DONE WITH MIGRATION ================ 42363.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45892000 -170.243 -144.856 -207.705 -144.856 617.315 147.521 -207.705 147.521 -601.076 GPRESSURE: 45892000 -316.512 -133.267 -57.7269 -81.0594 539.396 91.6738 -403.56 212.211 -446.214 PRESSAVG: 45892000 -27.7809 44.9992 -50.5161 44.9992 27.8086 3.01329 -50.5161 3.01329 -8.15372 GPRESSAVG: 45892000 -29.0495 45.9968 -50.4818 44.7432 28.5907 2.02294 -50.7764 2.79162 -8.41882 TIMING: 45892000 CPU: 42363.7, 0.00898478/step Wall: 42363.7, 0.00898478/step, 10.2526 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45892000 1904.3405 10375.5291 6845.9604 87.3109 -67749.3951 -636.1915 0.0000 0.0000 21808.1551 -27364.2906 308.1821 -49172.4457 -27193.9956 309.5521 -51.3346 -74.4431 311394.7337 -2.7087 -2.9592 PRESSURE: 45892500 -58.7607 157.496 -524.224 157.496 267.695 -60.8305 -524.224 -60.8305 -397.523 GPRESSURE: 45892500 -177.913 66.5058 -408.973 118.601 356.372 79.9971 -487.68 -163.694 -269.379 PRESSAVG: 45892500 -48.5078 82.5654 -73.9397 82.5654 111.875 63.3612 -73.9397 63.3612 1.13223 GPRESSAVG: 45892500 -47.4256 81.8417 -74.9103 81.377 110.682 65.0743 -73.3429 63.6473 -1.09599 TIMING: 45892500 CPU: 42368.1, 0.00893647/step Wall: 42368.1, 0.00893647/step, 10.1963 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45892500 1864.4406 10357.3357 6844.8856 84.1255 -67960.6624 -614.2074 0.0000 0.0000 22011.7991 -27412.2833 311.0598 -49424.0824 -27244.0221 309.4426 -62.8631 -30.3068 311173.4882 21.4999 20.7201 PRESSURE: 45893000 -342.266 181.424 -195.786 181.424 184.807 -248.158 -195.786 -248.158 873.853 GPRESSURE: 45893000 -269.815 117.233 -251.775 18.5326 119.062 -390.026 -152.026 -211.441 851.482 PRESSAVG: 45893000 -72.9005 4.57272 31.7504 4.57272 29.4917 42.687 31.7504 42.687 -6.4193 GPRESSAVG: 45893000 -72.6424 5.3854 33.2003 4.49432 30.1996 40.9574 31.4998 43.3776 -6.37165 TIMING: 45893000 CPU: 42372.6, 0.00892307/step Wall: 42372.6, 0.00892308/step, 10.1797 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45893000 1873.6480 10428.4038 6887.7740 93.0348 -68021.6434 -414.7715 0.0000 0.0000 22062.9966 -27090.5577 311.7833 -49153.5543 -26928.3510 308.9463 238.7978 233.5761 310899.0441 -16.6094 -16.2715 LDB: ============= START OF LOAD BALANCING ============== 42377.2 LDB: ============== END OF LOAD BALANCING =============== 42377.2 LDB: =============== DONE WITH MIGRATION ================ 42377.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42377.6 LDB: Largest compute 2501 load 0.036825 is 12.3% of average load 0.299755 LDB: Average compute 0.011284 is 3.8% of average load 0.299755 LDB: TIME 42377.6 LOAD: AVG 0.299755 MAX 0.320826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42377.6 LOAD: AVG 0.299755 MAX 0.320826 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42377.6 LOAD: AVG 0.299755 MAX 0.317155 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42377.6 LDB: =============== DONE WITH MIGRATION ================ 42377.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45893500 349.081 325.978 -216.51 325.978 -168.764 -394.707 -216.51 -394.707 243.496 GPRESSURE: 45893500 447.794 58.7129 -123.899 434.337 -156.025 -494.595 -163.419 -204.856 280.089 PRESSAVG: 45893500 -34.3347 18.8957 58.0713 18.8957 17.0983 -41.9257 58.0713 -41.9257 -15.1099 GPRESSAVG: 45893500 -36.8614 17.238 59.8232 21.1331 15.739 -43.297 55.8675 -41.9776 -15.8326 TIMING: 45893500 CPU: 42377.1, 0.00896975/step Wall: 42377.1, 0.00896974/step, 10.2317 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45893500 1860.5398 10341.1612 6899.5455 90.4957 -67687.5008 -590.8003 0.0000 0.0000 21890.4909 -27196.0681 309.3456 -49086.5590 -27017.0764 310.1692 141.2710 190.6194 311794.7610 -10.7821 -12.3183 PRESSURE: 45894000 -782.662 94.7605 -237.904 94.7605 -122.582 54.4265 -237.904 54.4265 -760.293 GPRESSURE: 45894000 -649.379 192.392 -159.701 -113.819 -236.871 160.969 -101.993 -175.269 -728.883 PRESSAVG: 45894000 -17.584 59.5703 13.1313 59.5703 55.3114 -19.5945 13.1313 -19.5945 14.606 GPRESSAVG: 45894000 -16.9982 61.0409 15.2597 58.2154 53.9981 -17.3155 13.2172 -19.8797 15.0109 TIMING: 45894000 CPU: 42381.5, 0.00891034/step Wall: 42381.5, 0.00891035/step, 10.1627 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45894000 1875.6713 10311.1074 6950.7605 90.7759 -67558.9964 -802.7486 0.0000 0.0000 21591.8511 -27541.5788 305.1254 -49133.4299 -27370.4065 308.7556 -555.1786 -538.3775 312186.7357 17.4445 17.3369 PRESSURE: 45894500 -1025.73 111.156 5.96357 111.156 -303.581 -277.833 5.96357 -277.833 -547.871 GPRESSURE: 45894500 -950.168 -48.0722 126.226 142.679 -238.372 -261.529 12.7149 -264.53 -564.758 PRESSAVG: 45894500 -57.8821 76.0276 -55.6762 76.0276 40.8643 14.6292 -55.6762 14.6292 14.4352 GPRESSAVG: 45894500 -58.8762 73.1715 -56.2533 76.237 39.0286 11.8151 -53.6064 17.4803 14.5948 TIMING: 45894500 CPU: 42386, 0.00893056/step Wall: 42386, 0.00893056/step, 10.1846 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45894500 1846.7388 10358.6325 6851.9864 89.8228 -67644.2544 -729.9220 0.0000 0.0000 21990.2844 -27236.7114 310.7558 -49226.9958 -27062.3723 308.8843 -625.7279 -584.4324 312504.4081 -0.8609 -1.7509 LDB: ============= START OF LOAD BALANCING ============== 42391.5 LDB: ============== END OF LOAD BALANCING =============== 42391.5 LDB: =============== DONE WITH MIGRATION ================ 42391.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42391.9 LDB: Largest compute 2520 load 0.036150 is 12.0% of average load 0.301972 LDB: Average compute 0.011346 is 3.8% of average load 0.301972 LDB: TIME 42391.9 LOAD: AVG 0.301972 MAX 0.324351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42391.9 LOAD: AVG 0.301972 MAX 0.324351 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42391.9 LOAD: AVG 0.301972 MAX 0.31973 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42391.9 LDB: =============== DONE WITH MIGRATION ================ 42391.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45895000 WRITING COORDINATES TO RESTART FILE AT STEP 45895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45895000 -68.8329 -183.97 338.865 -183.97 152.472 -21.8951 338.865 -21.895 514.666 GPRESSURE: 45895000 108.38 -98.4394 241.234 -119.614 71.3796 56.1302 403.118 -68.6397 467.136 PRESSAVG: 45895000 15.4135 33.5058 -97.4004 33.5058 13.379 27.6934 -97.4004 27.6934 22.7982 GPRESSAVG: 45895000 15.9327 35.6197 -98.517 32.7869 14.427 27.7212 -94.9251 28.0528 23.1358 TIMING: 45895000 CPU: 42390.5, 0.00895657/step Wall: 42390.5, 0.00895657/step, 10.213 hours remaining, 3762.855469 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: 45895000 1891.2597 10208.9092 6903.1466 84.4550 -67716.9466 -661.6307 0.0000 0.0000 22194.0771 -27096.7298 313.6357 -49290.8069 -26918.4334 309.6994 199.4349 215.6318 311427.1512 17.1969 17.8318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45895000 PRESSURE: 45895500 283.102 94.6629 -181.476 94.6629 467.654 5.49505 -181.476 5.49505 -175.834 GPRESSURE: 45895500 352.302 132.684 -304.431 -103.077 525.66 -8.14752 -227.598 -80.1685 -249.782 PRESSAVG: 45895500 -23.7449 86.0191 -26.7999 86.0191 83.0631 -12.6779 -26.7999 -12.6779 -15.5024 GPRESSAVG: 45895500 -22.4572 86.1894 -28.8178 89.2996 83.9999 -11.3507 -26.5848 -14.4329 -15.2198 TIMING: 45895500 CPU: 42395, 0.00896269/step Wall: 42395, 0.00896269/step, 10.2187 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45895500 1808.2783 10385.5506 6893.0846 69.7374 -67763.4302 -511.9559 0.0000 0.0000 22016.8676 -27101.8677 311.1315 -49118.7352 -26927.3237 310.3781 191.6406 209.3930 310200.1154 14.6053 15.4410 PRESSURE: 45896000 -291.873 188.175 -53.9744 188.175 254.884 311.877 -53.9744 311.877 -182.268 GPRESSURE: 45896000 -292.416 211.538 -54.1349 399.809 217.053 330.595 -59.4687 156.436 -59.4993 PRESSAVG: 45896000 67.7514 45.0877 -109.595 45.0877 30.551 -74.6623 -109.595 -74.6623 26.3636 GPRESSAVG: 45896000 67.2064 45.2251 -111.084 45.2734 30.0982 -76.2348 -109.426 -74.6767 26.2762 TIMING: 45896000 CPU: 42399.4, 0.00889256/step Wall: 42399.4, 0.00889256/step, 10.1375 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45896000 1869.8564 10431.0955 6963.4698 70.6852 -67730.8123 -614.1815 0.0000 0.0000 21937.9600 -27071.9269 310.0164 -49009.8869 -26901.5409 310.8260 -73.0856 -44.9544 311724.9288 41.5553 41.1936 PRESSURE: 45896500 -99.9926 -309.892 -5.91954 -309.892 612.513 -283.943 -5.91954 -283.943 -31.6353 GPRESSURE: 45896500 90.4819 -97.6905 98.5244 -170.347 458.769 -306.771 -43.9086 -257.135 -33.1052 PRESSAVG: 45896500 -59.6996 23.4053 -51.4418 23.4053 46.6641 31.393 -51.4418 31.393 -24.7113 GPRESSAVG: 45896500 -58.9778 24.3265 -50.1706 22.1828 46.2098 34.4262 -53.9387 29.4829 -22.7817 TIMING: 45896500 CPU: 42403.8, 0.00887775/step Wall: 42403.8, 0.00887775/step, 10.1194 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45896500 1877.7702 10392.4610 6962.5922 90.2419 -68007.4162 -394.8116 0.0000 0.0000 22043.5595 -27035.6030 311.5087 -49079.1625 -26856.7062 310.0420 160.2950 172.0486 311392.4279 -12.5822 -11.8499 LDB: ============= START OF LOAD BALANCING ============== 42405.8 LDB: ============== END OF LOAD BALANCING =============== 42405.8 LDB: =============== DONE WITH MIGRATION ================ 42405.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42406.1 LDB: Largest compute 93 load 0.036646 is 12.2% of average load 0.300187 LDB: Average compute 0.011329 is 3.8% of average load 0.300187 LDB: TIME 42406.1 LOAD: AVG 0.300187 MAX 0.325431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42406.1 LOAD: AVG 0.300187 MAX 0.325431 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42406.1 LOAD: AVG 0.300187 MAX 0.317796 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42406.2 LDB: =============== DONE WITH MIGRATION ================ 42406.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45897000 -484.145 191.39 -261.117 191.39 -818.847 65.3536 -261.117 65.3536 -600.95 GPRESSURE: 45897000 -653.785 185.047 -258.949 48.0199 -701.744 -88.0877 -347.114 360.217 -512.025 PRESSAVG: 45897000 15.7927 85.3737 -37.1408 85.3737 5.59727 -65.3836 -37.1408 -65.3836 11.0018 GPRESSAVG: 45897000 17.8217 84.6191 -38.4469 84.5747 5.40109 -68.9232 -39.1398 -63.2597 9.45175 TIMING: 45897000 CPU: 42408.3, 0.00893037/step Wall: 42408.3, 0.00893037/step, 10.1781 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45897000 1899.2873 10359.7376 6900.7678 77.2496 -67480.0749 -817.1599 0.0000 0.0000 21874.4672 -27185.7253 309.1191 -49060.1924 -27030.1087 310.7545 -634.6475 -622.5181 312357.2254 10.7973 10.8915 PRESSURE: 45897500 134.988 -309.679 -9.90028 -309.679 587.414 -222.891 -9.90028 -222.891 934.914 GPRESSURE: 45897500 289.459 -223.514 -69.1134 -537.027 528.073 -97.9519 -8.05283 -267.559 924.945 PRESSAVG: 45897500 2.8901 81.1038 -21.1092 81.1038 6.69533 32.5641 -21.1092 32.5641 -29.7108 GPRESSAVG: 45897500 2.54742 81.9388 -21.4887 81.1668 5.28155 35.2472 -19.7542 30.467 -29.3426 TIMING: 45897500 CPU: 42412.7, 0.00887714/step Wall: 42412.7, 0.00887713/step, 10.1162 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45897500 1790.1674 10276.3555 6975.2561 89.4119 -67806.0502 -437.3866 0.0000 0.0000 22048.7212 -27063.5246 311.5816 -49112.2458 -26886.9911 309.7116 552.4384 580.8257 311293.0884 -6.7085 -7.1712 PRESSURE: 45898000 659.646 250.324 167.275 250.324 312.157 -259.331 167.275 -259.331 -117.791 GPRESSURE: 45898000 527.001 368.626 312.473 224.913 343.493 -282.867 165.428 -322.54 45.0324 PRESSAVG: 45898000 -73.4989 35.8119 -43.2644 35.8119 48.2063 -7.11945 -43.2644 -7.11945 18.0371 GPRESSAVG: 45898000 -74.1338 36.7276 -44.4292 37.2022 47.471 -5.97719 -40.2578 -6.80474 17.8999 TIMING: 45898000 CPU: 42417.2, 0.00883956/step Wall: 42417.2, 0.00883956/step, 10.0722 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45898000 1862.8875 10295.9509 6930.2096 93.6515 -67481.6749 -597.4710 0.0000 0.0000 21890.4394 -27006.0069 309.3449 -48896.4463 -26839.0412 311.2496 284.6706 305.1756 311135.4494 -2.4185 -2.9209 LDB: ============= START OF LOAD BALANCING ============== 42420 LDB: ============== END OF LOAD BALANCING =============== 42420 LDB: =============== DONE WITH MIGRATION ================ 42420 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42420.3 LDB: Largest compute 2512 load 0.036489 is 12.1% of average load 0.301470 LDB: Average compute 0.011327 is 3.8% of average load 0.301470 LDB: TIME 42420.3 LOAD: AVG 0.30147 MAX 0.330046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42420.3 LOAD: AVG 0.30147 MAX 0.330046 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42420.3 LOAD: AVG 0.30147 MAX 0.319165 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42420.3 LDB: =============== DONE WITH MIGRATION ================ 42420.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45898500 96.5135 54.1931 -90.3904 54.1931 -737.389 353.059 -90.3904 353.059 -161.16 GPRESSURE: 45898500 -28.0924 29.8003 -35.9998 50.0611 -682.938 180.055 -168.701 109.955 -78.0179 PRESSAVG: 45898500 -6.55207 81.29 -22.2024 81.29 12.5375 2.79387 -22.2024 2.79387 17.622 GPRESSAVG: 45898500 -6.18533 81.7371 -21.8308 77.7112 11.7139 2.62259 -23.2872 2.31457 16.9073 TIMING: 45898500 CPU: 42421.6, 0.00887199/step Wall: 42421.6, 0.00887199/step, 10.1079 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45898500 1856.6827 10147.0975 6931.1275 79.8820 -67002.5460 -932.8152 0.0000 0.0000 21919.8007 -27000.7707 309.7598 -48920.5714 -26817.6438 310.9743 -267.3453 -263.0160 312363.2377 7.8691 7.4786 PRESSURE: 45899000 -227.478 75.3041 47.2798 75.3041 -218.607 94.1032 47.2798 94.1032 -314.05 GPRESSURE: 45899000 -104.965 36.5213 -114.192 13.3852 -178.409 -2.26157 84.8593 79.0957 -327.419 PRESSAVG: 45899000 22.0711 4.83108 64.4709 4.83108 4.58488 42.7323 64.4709 42.7323 4.66086 GPRESSAVG: 45899000 22.2269 5.61942 63.8463 6.02051 5.27648 44.4868 65.5051 43.8602 3.39708 TIMING: 45899000 CPU: 42426, 0.00886946/step Wall: 42426, 0.00886946/step, 10.1038 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45899000 1898.1594 10294.5334 6911.6530 86.5719 -67687.0383 -588.6786 0.0000 0.0000 22020.3334 -27064.4657 311.1804 -49084.7991 -26890.8469 310.6766 -253.3784 -203.5975 312654.3821 10.4389 10.3002 PRESSURE: 45899500 535.72 -144.266 -30.0415 -144.266 485.566 206.405 -30.0415 206.405 -9.80212 GPRESSURE: 45899500 663.883 35.4015 147.673 -132.309 355.381 248.388 -255.233 168.119 91.294 PRESSAVG: 45899500 23.1518 -2.0258 40.8891 -2.0258 8.6486 60.7761 40.8891 60.7761 19.8326 GPRESSAVG: 45899500 21.2909 1.83368 40.8225 -2.27548 9.05773 62.6264 42.4798 60.2031 21.8987 TIMING: 45899500 CPU: 42430.5, 0.00885788/step Wall: 42430.5, 0.00885788/step, 10.0894 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45899500 1841.7559 10336.5516 6893.5187 83.6736 -67753.4221 -549.3436 0.0000 0.0000 22026.0091 -27121.2569 311.2607 -49147.2659 -26953.0890 310.8899 337.1616 370.1858 310789.7499 17.2110 17.4158 LDB: ============= START OF LOAD BALANCING ============== 42434.2 LDB: ============== END OF LOAD BALANCING =============== 42434.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42434.2 LDB: ============= START OF LOAD BALANCING ============== 42434.5 LDB: Largest compute 280 load 0.037953 is 12.6% of average load 0.301684 LDB: Average compute 0.011342 is 3.8% of average load 0.301684 LDB: TIME 42434.5 LOAD: AVG 0.301684 MAX 0.323047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42434.5 LOAD: AVG 0.301684 MAX 0.323047 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42434.5 LOAD: AVG 0.301684 MAX 0.319237 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42434.5 LDB: =============== DONE WITH MIGRATION ================ 42434.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45900000 WRITING COORDINATES TO RESTART FILE AT STEP 45900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45900000 -698.164 130.832 479.948 130.832 -182.943 -22.722 479.948 -22.722 -171.812 GPRESSURE: 45900000 -680.007 80.3919 453.26 164.529 -130.55 -50.999 361.055 46.7883 -214.402 PRESSAVG: 45900000 51.9185 1.80647 23.5404 1.80647 -38.6299 35.8498 23.5404 35.8498 -4.69214 GPRESSAVG: 45900000 49.9808 2.34263 25.6538 0.929912 -37.3309 34.6012 21.7191 35.4552 -6.48438 TIMING: 45900000 CPU: 42434.9, 0.0089218/step Wall: 42434.9, 0.0089218/step, 10.1609 hours remaining, 3762.855469 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: 45900000 1895.1421 10403.5850 6932.4916 86.9146 -67575.7937 -748.8663 0.0000 0.0000 22091.7970 -26914.7298 312.1903 -49006.5268 -26742.0145 311.4270 -350.9728 -341.6531 313140.6334 2.8655 2.0552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45900000 PRESSURE: 45900500 651.761 -19.6098 8.03499 -19.6098 54.8581 181.8 8.03499 181.8 820.22 GPRESSURE: 45900500 710.158 96.993 -71.8186 20.8311 138.858 305.125 -114.804 106.17 750.13 PRESSAVG: 45900500 32.7146 3.31458 22.8914 3.31458 -8.65244 32.6034 22.8914 32.6034 16.3522 GPRESSAVG: 45900500 32.1706 4.884 21.4791 5.81653 -9.8319 33.1044 21.3352 33.4592 16.1421 TIMING: 45900500 CPU: 42439.4, 0.00891874/step Wall: 42439.4, 0.00891874/step, 10.1562 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45900500 1824.9665 10299.6994 6870.1837 86.9479 -67341.2182 -789.5190 0.0000 0.0000 22095.9188 -26953.0209 312.2486 -49048.9398 -26778.4672 310.8819 508.9462 533.0486 312277.4226 13.4714 12.8269 PRESSURE: 45901000 340.373 364.315 -230.589 364.315 540.432 130.643 -230.589 130.643 17.8441 GPRESSURE: 45901000 239.23 395.976 -168.448 418.406 547.88 199.301 8.51643 4.95714 137.884 PRESSAVG: 45901000 -76.1812 -2.11685 -27.5497 -2.11685 73.1322 -15.0851 -27.5497 -15.0851 8.39946 GPRESSAVG: 45901000 -76.768 0.245777 -25.6696 -0.338874 73.0769 -15.5858 -25.8685 -17.7616 8.8582 TIMING: 45901000 CPU: 42443.8, 0.00891694/step Wall: 42443.8, 0.00891694/step, 10.1529 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45901000 1861.3118 10172.9266 6864.3148 81.8236 -67618.3070 -666.8765 0.0000 0.0000 21918.4174 -27386.3892 309.7402 -49304.8067 -27218.4815 309.7149 299.5498 308.3313 312413.5866 1.7835 1.7224 LDB: ============= START OF LOAD BALANCING ============== 42448.5 LDB: ============== END OF LOAD BALANCING =============== 42448.5 LDB: =============== DONE WITH MIGRATION ================ 42448.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42448.8 LDB: Largest compute 280 load 0.036846 is 12.3% of average load 0.299832 LDB: Average compute 0.011304 is 3.8% of average load 0.299832 LDB: TIME 42448.8 LOAD: AVG 0.299832 MAX 0.318889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42448.8 LOAD: AVG 0.299832 MAX 0.318889 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42448.8 LOAD: AVG 0.299832 MAX 0.317377 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42448.8 LDB: =============== DONE WITH MIGRATION ================ 42448.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45901500 108.311 -45.7175 -126.041 -45.7175 -424.503 128.704 -126.041 128.704 -262.548 GPRESSURE: 45901500 64.7919 -90.7089 -156.698 -9.15012 -412.075 69.465 -81.9395 262.569 -179.58 PRESSAVG: 45901500 -1.92629 30.3685 -16.2769 30.3685 -3.83082 -7.32744 -16.2769 -7.32744 -1.4333 GPRESSAVG: 45901500 -2.74861 29.3463 -15.8302 28.817 -4.60304 -7.87433 -16.838 -4.42473 -1.63068 TIMING: 45901500 CPU: 42448.3, 0.00893374/step Wall: 42448.3, 0.00893374/step, 10.1708 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45901500 1851.0147 10264.6497 6906.2827 86.6177 -67284.1241 -694.2887 0.0000 0.0000 22073.1643 -26796.6837 311.9270 -48869.8480 -26627.8562 310.8723 -192.9132 -175.6212 311820.3395 -2.3968 -2.9941 PRESSURE: 45902000 855.275 57.6853 281.795 57.6853 278.257 420.581 281.795 420.581 549 GPRESSURE: 45902000 861.181 217.273 319.823 -32.4837 264.805 487.715 29.0001 282.093 581.164 PRESSAVG: 45902000 2.04819 43.0933 -13.5897 43.0933 0.130102 9.47029 -13.5897 9.47029 26.9011 GPRESSAVG: 45902000 3.50378 45.0556 -12.9644 45.2753 0.86018 10.7559 -14.3736 10.3139 26.8908 TIMING: 45902000 CPU: 42452.8, 0.00893341/step Wall: 42452.8, 0.00893341/step, 10.1692 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45902000 1765.1867 10435.2678 6897.0273 82.9990 -67708.3196 -324.0637 0.0000 0.0000 22040.8342 -26811.0683 311.4702 -48851.9025 -26640.8113 311.7917 560.8439 569.0501 311604.5335 9.6931 10.4182 PRESSURE: 45902500 -1.26691 230.305 52.8238 230.305 -55.7754 41.1613 52.8238 41.1613 -568.408 GPRESSURE: 45902500 -31.0255 231.74 -27.7636 210.031 -3.56849 52.6876 3.1375 150.199 -516.135 PRESSAVG: 45902500 -7.70901 23.2324 28.7993 23.2324 43.9349 49.2109 28.7993 49.2109 -9.83601 GPRESSAVG: 45902500 -7.98928 24.3555 28.545 22.2786 45.4854 48.7644 28.7841 49.0061 -10.1052 TIMING: 45902500 CPU: 42457.2, 0.00885288/step Wall: 42457.2, 0.00885288/step, 10.0763 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45902500 1887.9780 10397.6790 6878.7358 86.7310 -67310.2079 -789.2019 0.0000 0.0000 21978.2365 -26870.0496 310.5856 -48848.2860 -26698.7252 312.8946 -208.4833 -183.5765 312558.0808 8.7966 9.1303 LDB: ============= START OF LOAD BALANCING ============== 42462.7 LDB: ============== END OF LOAD BALANCING =============== 42462.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42462.7 LDB: ============= START OF LOAD BALANCING ============== 42463.1 LDB: Largest compute 96 load 0.036633 is 12.2% of average load 0.300457 LDB: Average compute 0.011332 is 3.8% of average load 0.300457 LDB: TIME 42463.1 LOAD: AVG 0.300457 MAX 0.324038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42463.1 LOAD: AVG 0.300457 MAX 0.324038 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42463.1 LOAD: AVG 0.300457 MAX 0.318334 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42463.1 LDB: =============== DONE WITH MIGRATION ================ 42463.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45903000 54.1896 297.952 133.49 297.952 -481.79 319.699 133.49 319.699 -110.029 GPRESSURE: 45903000 193.158 190.404 164.621 298.646 -450.44 285.137 4.74968 167.877 -247.74 PRESSAVG: 45903000 8.9712 65.1585 34.4345 65.1585 23.5794 68.2127 34.4345 68.2127 7.90191 GPRESSAVG: 45903000 9.52562 67.6808 35.0689 64.5009 23.5073 67.2674 35.1364 68.4243 5.73 TIMING: 45903000 CPU: 42461.7, 0.00891855/step Wall: 42461.7, 0.00891855/step, 10.1498 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45903000 1954.7411 10376.1583 6899.2222 86.0887 -67535.8867 -668.0196 0.0000 0.0000 21882.2842 -27005.4117 309.2296 -48887.6959 -26836.7198 310.8960 -179.2100 -168.3407 310717.4037 13.4842 12.9210 PRESSURE: 45903500 -162.814 79.6002 5.74536 79.6002 -64.492 228.516 5.74536 228.516 -78.1113 GPRESSURE: 45903500 -38.0856 231.765 51.3483 24.1405 9.54323 254.037 0.249732 65.1044 -209.783 PRESSAVG: 45903500 77.8848 45.1879 18.4583 45.1879 32.8793 65.7431 18.4583 65.7431 2.34071 GPRESSAVG: 45903500 77.4468 43.4385 19.2519 47.6899 31.5787 64.0358 20.4605 68.3955 4.5819 TIMING: 45903500 CPU: 42466.1, 0.00889677/step Wall: 42466.1, 0.00889677/step, 10.1238 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45903500 1851.8255 10276.9416 6921.8951 83.4890 -67712.8654 -644.8421 0.0000 0.0000 21951.6498 -27271.9066 310.2098 -49223.5564 -27091.9461 310.1884 -101.8059 -79.4418 309930.2937 37.7016 37.8691 PRESSURE: 45904000 -85.9599 55.3469 -243.804 55.3469 113.999 128.515 -243.804 128.515 -653.572 GPRESSURE: 45904000 -65.2156 190.303 -373.204 -32.9364 63.8006 73.5671 -139.518 192.61 -577.385 PRESSAVG: 45904000 19.4935 17.0959 19.1072 17.0959 -3.12366 19.4021 19.1072 19.4021 -48.9338 GPRESSAVG: 45904000 20.6494 15.7123 19.6363 18.0504 -4.56172 18.9068 17.4801 18.5915 -49.551 TIMING: 45904000 CPU: 42470.5, 0.00888207/step Wall: 42470.5, 0.00888207/step, 10.1058 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45904000 1895.8316 10258.0984 6891.2839 87.8514 -67781.0956 -537.5186 0.0000 0.0000 22012.6203 -27172.9287 311.0715 -49185.5490 -27007.4923 309.4505 -208.5112 -192.9333 310552.3079 -10.8547 -11.1544 PRESSURE: 45904500 -613.346 442.264 8.79783 442.264 -560.656 180.421 8.79783 180.421 404.333 GPRESSURE: 45904500 -558.264 264.449 91.8402 88.5916 -608.318 154.362 88.5527 219.702 414.495 PRESSAVG: 45904500 -10.1681 8.45913 30.9429 8.45913 -6.63378 76.7492 30.9429 76.7492 -8.07138 GPRESSAVG: 45904500 -10.117 7.60598 30.9923 8.13073 -5.28586 78.1609 30.0226 76.8317 -9.44262 TIMING: 45904500 CPU: 42475, 0.00895715/step Wall: 42475, 0.00895715/step, 10.19 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45904500 1846.3991 10332.5357 6850.3109 87.9814 -67673.9219 -676.7455 0.0000 0.0000 21901.0997 -27332.3405 309.4955 -49233.4402 -27160.4330 310.8449 -256.5565 -250.6956 310421.1830 -8.2911 -8.2818 LDB: ============= START OF LOAD BALANCING ============== 42477 LDB: ============== END OF LOAD BALANCING =============== 42477 LDB: =============== DONE WITH MIGRATION ================ 42477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42477.3 LDB: Largest compute 104 load 0.036009 is 11.9% of average load 0.301850 LDB: Average compute 0.011337 is 3.8% of average load 0.301850 LDB: TIME 42477.3 LOAD: AVG 0.30185 MAX 0.327188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42477.3 LOAD: AVG 0.30185 MAX 0.327188 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42477.3 LOAD: AVG 0.30185 MAX 0.319632 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42477.3 LDB: =============== DONE WITH MIGRATION ================ 42477.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45905000 WRITING COORDINATES TO RESTART FILE AT STEP 45905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45905000 -159.809 -21.9381 -39.6843 -21.9381 289.139 99.9289 -39.6843 99.9289 57.5196 GPRESSURE: 45905000 -116.43 164.101 5.16137 -90.7644 251.102 37.0232 7.59992 162.443 140.837 PRESSAVG: 45905000 -21.0103 -7.31359 5.39199 -7.31359 -16.4968 67.3536 5.39199 67.3536 1.88091 GPRESSAVG: 45905000 -20.8723 -5.96921 5.77986 -7.96576 -17.0415 65.9037 7.78326 66.9102 2.87323 TIMING: 45905000 CPU: 42479.6, 0.00905458/step Wall: 42479.6, 0.00905458/step, 10.2996 hours remaining, 3762.855469 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: 45905000 1873.7086 10476.1310 6888.2062 81.1756 -67764.4870 -480.5644 0.0000 0.0000 22010.4295 -26915.4006 311.0405 -48925.8301 -26745.5434 310.8398 62.2830 91.8361 311605.5173 -11.8754 -11.6802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45905000 PRESSURE: 45905500 -130.112 -94.3132 376.937 -94.3132 45.6519 -207.771 376.937 -207.771 136.642 GPRESSURE: 45905500 -97.3314 44.294 392.6 -276.654 65.0371 -108.802 242.625 -258.344 159.322 PRESSAVG: 45905500 -34.1886 -23.0369 6.49784 -23.0369 25.7267 70.8307 6.49784 70.8307 4.61959 GPRESSAVG: 45905500 -35.4879 -24.6967 5.87191 -22.3496 28.5385 73.1806 4.57196 70.7931 3.54381 TIMING: 45905500 CPU: 42484, 0.00895665/step Wall: 42484, 0.00895665/step, 10.1869 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45905500 1878.4360 10419.7905 6917.6659 89.6913 -67761.0043 -576.1817 0.0000 0.0000 22006.8808 -27024.7216 310.9903 -49031.6024 -26839.9355 312.2073 17.3941 42.3425 311176.3721 -1.2808 -1.1352 PRESSURE: 45906000 -199.705 -223.987 88.801 -223.987 484.005 115.017 88.801 115.017 -390.93 GPRESSURE: 45906000 -113.507 -107.161 15.4024 -43.0737 346.742 97.2737 -106.22 143.015 -327.642 PRESSAVG: 45906000 -5.59923 31.1225 3.1974 31.1225 -26.9925 34.4486 3.1974 34.4486 -11.2272 GPRESSAVG: 45906000 -8.23125 31.505 2.46874 32.9076 -28.7186 37.0703 3.40122 33.4081 -9.70375 TIMING: 45906000 CPU: 42488.5, 0.00891534/step Wall: 42488.5, 0.00891534/step, 10.1387 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45906000 1865.6499 10478.9629 6877.9281 81.4073 -67757.8474 -699.3697 0.0000 0.0000 21791.6242 -27361.6447 307.9484 -49153.2689 -27191.6026 310.0624 -35.5434 -31.4692 310836.8763 -14.6063 -15.5512 LDB: ============= START OF LOAD BALANCING ============== 42491.3 LDB: ============== END OF LOAD BALANCING =============== 42491.3 LDB: =============== DONE WITH MIGRATION ================ 42491.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42491.7 LDB: Largest compute 280 load 0.037982 is 12.5% of average load 0.302674 LDB: Average compute 0.011387 is 3.8% of average load 0.302674 LDB: TIME 42491.7 LOAD: AVG 0.302674 MAX 0.33451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42491.7 LOAD: AVG 0.302674 MAX 0.33451 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42491.7 LOAD: AVG 0.302674 MAX 0.320454 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42491.7 LDB: =============== DONE WITH MIGRATION ================ 42491.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45906500 -612.846 -74.071 -413.683 -74.071 -426.874 -140.74 -413.683 -140.74 -97.9808 GPRESSURE: 45906500 -385.315 -174.32 -243.692 -141.399 -495.317 -11.2845 -337.14 125.674 -247.426 PRESSAVG: 45906500 -23.953 -2.26996 -5.61301 -2.26996 27.8962 42.8664 -5.61301 42.8664 -19.3462 GPRESSAVG: 45906500 -24.6932 -3.51374 -4.5225 -3.4439 28.4475 41.3656 -3.1054 41.043 -18.7103 TIMING: 45906500 CPU: 42493, 0.0089931/step Wall: 42493, 0.0089931/step, 10.2259 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45906500 1864.2788 10418.6617 6874.6317 77.4689 -67591.6183 -801.5982 0.0000 0.0000 22029.1744 -27129.0010 311.3054 -49158.1754 -26962.4332 310.4116 -379.2335 -376.0194 311111.9273 -5.1344 -4.9853 PRESSURE: 45907000 -178.211 -21.9315 282.152 -21.9315 243.721 -198.948 282.152 -198.948 -176.274 GPRESSURE: 45907000 -172.044 -157.91 265.939 45.0106 294.351 -146.71 -1.87859 11.1604 -211.499 PRESSAVG: 45907000 77.8858 77.4129 -40.8895 77.4129 -90.8078 39.5853 -40.8895 39.5853 27.4212 GPRESSAVG: 45907000 80.1641 78.7327 -40.3504 76.8177 -91.5572 40.8988 -41.95 40.6343 28.562 TIMING: 45907000 CPU: 42497.6, 0.00914622/step Wall: 42497.6, 0.00914622/step, 10.3987 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45907000 1867.9534 10395.8178 6833.8017 84.4541 -67805.4155 -630.3850 0.0000 0.0000 21948.5952 -27305.1784 310.1667 -49253.7735 -27131.6348 310.5240 -36.9212 -29.7305 311471.1395 4.8330 5.7230 PRESSURE: 45907500 -426.798 -46.2599 -159.757 -46.2599 -335.858 188.579 -159.757 188.579 -249.299 GPRESSURE: 45907500 -388.77 15.0563 -142.559 -48.6184 -240.102 11.8709 -197.552 181.006 -289.697 PRESSAVG: 45907500 21.4519 65.3703 10.4321 65.3703 10.1552 77.4741 10.4321 77.4741 25.1279 GPRESSAVG: 45907500 21.146 67.3795 11.5193 63.5634 11.4175 77.2779 8.46968 77.3321 23.5 TIMING: 45907500 CPU: 42502, 0.00898179/step Wall: 42502, 0.00898179/step, 10.2106 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45907500 1913.9830 10392.0622 6802.9751 94.0934 -67812.9347 -647.1194 0.0000 0.0000 21998.5995 -27258.3409 310.8733 -49256.9404 -27084.0544 310.2433 -337.3183 -306.1896 311035.9483 18.9117 18.6878 LDB: ============= START OF LOAD BALANCING ============== 42505.8 LDB: ============== END OF LOAD BALANCING =============== 42505.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42505.8 LDB: ============= START OF LOAD BALANCING ============== 42506.2 LDB: Largest compute 280 load 0.038622 is 12.8% of average load 0.301387 LDB: Average compute 0.011348 is 3.8% of average load 0.301387 LDB: TIME 42506.2 LOAD: AVG 0.301387 MAX 0.335909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42506.2 LOAD: AVG 0.301387 MAX 0.335909 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42506.2 LOAD: AVG 0.301387 MAX 0.319272 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42506.2 LDB: =============== DONE WITH MIGRATION ================ 42506.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45908000 421.291 140.705 136.59 140.705 -190.997 229.625 136.59 229.625 606.909 GPRESSURE: 45908000 517.699 142.291 283.761 158.741 -251.614 14.0432 -32.7555 64.828 652.557 PRESSAVG: 45908000 -45.5693 -9.50861 87.2219 -9.50861 -20.2591 -10.1114 87.2219 -10.1114 31.6029 GPRESSAVG: 45908000 -46.0887 -7.88917 86.2232 -9.93724 -20.9042 -12.3091 86.6016 -7.43853 32.9241 TIMING: 45908000 CPU: 42506.6, 0.00903912/step Wall: 42506.6, 0.00903912/step, 10.2745 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45908000 1861.6854 10364.4335 6817.2649 86.8807 -67971.8307 -570.7222 0.0000 0.0000 21977.5643 -27434.7240 310.5761 -49412.2883 -27260.7003 309.6505 279.0677 306.2142 310577.7602 -11.4085 -11.3563 PRESSURE: 45908500 300.083 5.20093 -706.073 5.20093 254.437 -145.383 -706.073 -145.383 566.78 GPRESSURE: 45908500 373.376 127.588 -771.761 109.572 341.538 -125.302 -615.489 -201.505 481.601 PRESSAVG: 45908500 -8.58993 45.4769 39.9311 45.4769 -29.5374 22.2253 39.9311 22.2253 20.5205 GPRESSAVG: 45908500 -8.5481 45.675 40.4024 48.2437 -30.7892 24.3055 40.374 21.6654 19.111 TIMING: 45908500 CPU: 42511, 0.00890397/step Wall: 42511, 0.00890396/step, 10.1196 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45908500 1924.0335 10406.0835 6872.5080 83.9695 -68204.6273 -281.5197 0.0000 0.0000 21978.9667 -27220.5860 310.5959 -49199.5526 -27035.2168 310.4485 373.7667 398.8382 310169.4244 -5.8689 -6.7421 PRESSURE: 45909000 164.57 -163.603 -69.2865 -163.603 302.375 323.683 -69.2865 323.683 -163.303 GPRESSURE: 45909000 140.36 -73.9453 59.6637 -138.317 323.112 293.294 55.6412 280.874 -66.4316 PRESSAVG: 45909000 -5.77233 5.53996 -5.43509 5.53996 24.6263 41.8563 -5.43509 41.8563 12.5849 GPRESSAVG: 45909000 -6.08205 7.0729 -6.66824 4.42782 24.2684 42.3253 -5.36712 40.1475 12.0799 TIMING: 45909000 CPU: 42515.5, 0.00893328/step Wall: 42515.5, 0.00893328/step, 10.1517 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45909000 1892.3977 10296.0560 6904.9388 86.2540 -67979.1827 -444.9753 0.0000 0.0000 21869.2593 -27375.2523 309.0455 -49244.5116 -27204.4065 309.7266 101.2141 132.3466 312794.1645 10.4796 10.0887 LDB: ============= START OF LOAD BALANCING ============== 42520.1 LDB: ============== END OF LOAD BALANCING =============== 42520.1 LDB: =============== DONE WITH MIGRATION ================ 42520.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42520.5 LDB: Largest compute 280 load 0.038035 is 12.6% of average load 0.301325 LDB: Average compute 0.011350 is 3.8% of average load 0.301325 LDB: TIME 42520.5 LOAD: AVG 0.301325 MAX 0.330465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42520.5 LOAD: AVG 0.301325 MAX 0.330465 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42520.5 LOAD: AVG 0.301325 MAX 0.319276 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42520.5 LDB: =============== DONE WITH MIGRATION ================ 42520.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45909500 -13.6294 155.21 -242.069 155.21 -396.328 -161.659 -242.069 -161.659 75.9617 GPRESSURE: 45909500 -84.8086 184.729 -111.651 179.384 -365.972 -234.941 -149.918 -56.4779 151.538 PRESSAVG: 45909500 -66.3444 -48.9428 15.8616 -48.9428 6.83174 14.6181 15.8616 14.6181 21.5771 GPRESSAVG: 45909500 -66.1798 -48.1977 16.9567 -48.4237 8.27267 13.8438 15.4069 13.9632 22.3393 TIMING: 45909500 CPU: 42520, 0.00894237/step Wall: 42520, 0.00894237/step, 10.1608 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45909500 1864.4218 10336.2020 6804.3848 76.7662 -67571.3448 -677.1788 0.0000 0.0000 21869.1625 -27297.5862 309.0442 -49166.7488 -27120.1910 309.0646 -111.3319 -99.7476 312048.1193 -12.6452 -11.8559 WRITING COORDINATES TO DCD FILE AT STEP 45910000 WRITING COORDINATES TO RESTART FILE AT STEP 45910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45910000 -1058.49 370.505 -436.389 370.505 -339.545 -70.9353 -436.389 -70.9353 -504.265 GPRESSURE: 45910000 -1007.44 86.0899 -392.616 391.824 -195.976 14.2215 -276.45 -257.13 -640.271 PRESSAVG: 45910000 16.3174 -14.6283 -30.2511 -14.6283 -7.61679 23.1413 -30.2511 23.1413 -19.4778 GPRESSAVG: 45910000 17.2517 -15.8773 -30.6206 -13.486 -6.5578 23.6873 -28.9593 24.7308 -20.826 TIMING: 45910000 CPU: 42524.4, 0.00896505/step Wall: 42524.4, 0.00896505/step, 10.1853 hours remaining, 3762.855469 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: 45910000 1898.4043 10356.7181 6853.1633 84.7835 -67656.4944 -716.1864 0.0000 0.0000 21684.1865 -27495.4251 306.4302 -49179.6116 -27325.7345 309.6894 -634.1000 -614.5630 310867.4014 -3.5924 -3.3774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45910000 PRESSURE: 45910500 -198.158 105.483 -132.853 105.483 -173.736 104.647 -132.853 104.647 -166.145 GPRESSURE: 45910500 -304.491 -67.3743 -52.1029 38.3179 -200.657 51.5749 -98.456 102.614 28.935 PRESSAVG: 45910500 -27.8874 -29.8178 -10.614 -29.8178 11.6076 25.0983 -10.614 25.0983 -12.2891 GPRESSAVG: 45910500 -27.0967 -30.7938 -9.865 -29.9554 10.1195 24.3416 -12.0906 23.7993 -13.245 TIMING: 45910500 CPU: 42528.9, 0.00890318/step Wall: 42528.9, 0.00890318/step, 10.1138 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45910500 1842.3094 10355.5991 6833.8049 72.5675 -68030.9024 -434.8504 0.0000 0.0000 22025.5634 -27335.9084 311.2544 -49361.4719 -27160.9408 308.9455 -179.3461 -158.7378 312143.4925 -9.5230 -10.0741 LDB: ============= START OF LOAD BALANCING ============== 42534.4 LDB: ============== END OF LOAD BALANCING =============== 42534.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42534.4 LDB: ============= START OF LOAD BALANCING ============== 42534.8 LDB: Largest compute 2547 load 0.036840 is 12.3% of average load 0.300440 LDB: Average compute 0.011346 is 3.8% of average load 0.300440 LDB: TIME 42534.8 LOAD: AVG 0.30044 MAX 0.324205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42534.8 LOAD: AVG 0.30044 MAX 0.324205 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42534.8 LOAD: AVG 0.30044 MAX 0.318408 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42534.8 LDB: =============== DONE WITH MIGRATION ================ 42534.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45911000 513.864 -286.342 250.82 -286.342 -140.948 -17.4407 250.82 -17.4407 376.7 GPRESSURE: 45911000 452.923 -293.771 126.001 -233.682 -70.0341 -46.3465 331.209 -13.8957 465.918 PRESSAVG: 45911000 19.4134 -33.7713 -77.2158 -33.7713 -16.2929 55.4278 -77.2158 55.4278 35.6312 GPRESSAVG: 45911000 18.2495 -34.373 -76.8951 -31.871 -15.2074 55.4974 -77.7126 56.0283 35.9308 TIMING: 45911000 CPU: 42533.4, 0.0089313/step Wall: 42533.4, 0.0089313/step, 10.1445 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45911000 1912.0796 10299.8095 6835.3576 80.5481 -68120.7543 -412.6002 0.0000 0.0000 21848.4523 -27557.1073 308.7515 -49405.5596 -27391.1100 308.4260 249.8718 282.9357 310076.3970 12.9173 12.9909 PRESSURE: 45911500 -52.3983 -325.156 -260.827 -325.156 58.441 163.909 -260.827 163.909 26.6206 GPRESSURE: 45911500 -75.1587 -288.849 85.8389 -297.383 -61.9605 133.914 -299.964 304.598 122.587 PRESSAVG: 45911500 109.712 -12.7457 15.7754 -12.7457 -78.8083 56.0157 15.7754 56.0157 1.68548 GPRESSAVG: 45911500 109.664 -13.4697 16.6138 -12.5428 -80.0936 55.5179 14.1507 58.1303 0.576154 TIMING: 45911500 CPU: 42537.8, 0.00889343/step Wall: 42537.8, 0.00889343/step, 10.1002 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45911500 1881.7706 10456.6063 6812.3356 82.5284 -67815.8390 -566.3205 0.0000 0.0000 21776.1507 -27372.7679 307.7298 -49148.9186 -27214.3273 308.8857 10.8878 -4.8440 311173.4837 10.8631 10.0489 PRESSURE: 45912000 -167.277 -470.184 -73.4226 -470.184 2.01924 -86.748 -73.4226 -86.748 -168.068 GPRESSURE: 45912000 -148.363 -472.707 -40.5609 -474.606 76.971 -86.5892 -141.533 -52.3677 -128.246 PRESSAVG: 45912000 -39.1697 18.0728 2.52664 18.0728 -5.65172 7.74077 2.52664 7.74077 -15.1328 GPRESSAVG: 45912000 -40.3616 18.2557 1.2339 16.1982 -6.27629 5.17 5.26329 9.8197 -15.0473 TIMING: 45912000 CPU: 42542.3, 0.00892304/step Wall: 42542.3, 0.00892304/step, 10.1326 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45912000 1873.9915 10331.4267 6830.2440 75.0855 -67904.2350 -642.0781 0.0000 0.0000 21867.3101 -27568.2554 309.0180 -49435.5656 -27392.6100 309.1645 -111.1086 -66.5458 310539.7690 -19.9847 -20.5617 PRESSURE: 45912500 140.285 -50.9815 -183.82 -50.9815 59.4266 12.052 -183.82 12.052 -4.33233 GPRESSURE: 45912500 75.3558 1.2281 -151.469 80.0737 -18.1076 201.894 -232.901 -209.722 161.094 PRESSAVG: 45912500 -69.8046 12.9113 -11.7399 12.9113 63.0073 60.2406 -11.7399 60.2406 -1.28017 GPRESSAVG: 45912500 -69.6496 12.0372 -11.3343 14.6226 63.0777 60.3722 -14.1352 59.9354 -0.496445 TIMING: 45912500 CPU: 42546.7, 0.00891231/step Wall: 42546.7, 0.0089123/step, 10.1192 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45912500 1883.4085 10350.1426 6896.6677 87.7702 -67813.1250 -589.1330 0.0000 0.0000 21968.7804 -27215.4886 310.4519 -49184.2690 -27043.8916 310.0360 65.1264 72.7806 309822.9543 -2.6925 -2.3561 LDB: ============= START OF LOAD BALANCING ============== 42548.7 LDB: ============== END OF LOAD BALANCING =============== 42548.7 LDB: =============== DONE WITH MIGRATION ================ 42548.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42549 LDB: Largest compute 280 load 0.041483 is 13.7% of average load 0.302266 LDB: Average compute 0.011401 is 3.8% of average load 0.302266 LDB: TIME 42549 LOAD: AVG 0.302266 MAX 0.326343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42549 LOAD: AVG 0.302266 MAX 0.326343 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42549 LOAD: AVG 0.302266 MAX 0.320383 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42549 LDB: =============== DONE WITH MIGRATION ================ 42549 Info: useSync: 1 useProxySync: 0 PRESSURE: 45913000 -110.44 85.222 -252.08 85.222 1002.16 -40.7706 -252.08 -40.7706 5.49038 GPRESSURE: 45913000 49.6972 156.537 -298.798 200.672 965.249 11.6099 -211.586 -177.066 -19.9689 PRESSAVG: 45913000 -15.4533 21.806 13.2639 21.806 5.81915 -16.8155 13.2639 -16.8155 -18.3528 GPRESSAVG: 45913000 -13.9475 22.5504 13.313 21.5248 6.67025 -15.9452 15.9012 -16.7213 -19.2672 TIMING: 45913000 CPU: 42551.2, 0.00897227/step Wall: 42551.2, 0.00897227/step, 10.186 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45913000 1907.4232 10493.0967 6842.0153 85.1660 -68120.7001 -471.1931 0.0000 0.0000 22066.6474 -27197.5446 311.8349 -49264.1920 -27019.8001 310.9431 299.0715 331.6593 311080.1285 -9.3290 -8.8482 PRESSURE: 45913500 65.4245 -166.627 98.7648 -166.627 -121.646 -113.113 98.7648 -113.113 318.061 GPRESSURE: 45913500 -1.20446 -332.975 190.927 -375.19 3.33689 -190.893 -133.374 -57.9695 310.415 PRESSAVG: 45913500 6.8359 77.6477 17.0815 77.6477 -17.0018 29.4734 17.0815 29.4734 33.9695 GPRESSAVG: 45913500 5.58425 77.2049 16.5788 78.0759 -17.4827 27.7952 16.0511 31.3273 33.2552 TIMING: 45913500 CPU: 42555.7, 0.00892079/step Wall: 42555.7, 0.00892079/step, 10.1263 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45913500 1816.2315 10462.5286 6963.0024 82.3605 -67641.6084 -758.2205 0.0000 0.0000 22210.6625 -26865.0432 313.8701 -49075.7057 -26689.5105 310.8694 87.2797 104.1825 310459.7931 7.9346 7.1189 PRESSURE: 45914000 61.6686 -152.69 -162.975 -152.69 -18.4104 -31.0485 -162.975 -31.0485 -236.525 GPRESSURE: 45914000 -1.25699 -300.867 -73.7058 -205.186 42.9215 -122.551 -266.326 -74.2632 -235.297 PRESSAVG: 45914000 16.9513 -40.7549 1.67209 -40.7549 0.0255576 57.8646 1.67209 57.8646 -14.3016 GPRESSAVG: 45914000 16.0643 -43.8895 -0.913987 -40.0987 0.304753 59.1853 1.19924 56.6945 -13.8555 TIMING: 45914000 CPU: 42560.1, 0.00889909/step Wall: 42560.1, 0.00889909/step, 10.1005 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45914000 1865.5111 10286.7348 6856.9741 86.3782 -67677.8695 -699.4069 0.0000 0.0000 22069.6270 -27212.0513 311.8770 -49281.6782 -27040.4204 311.4386 -64.4223 -64.5440 310753.9430 0.8918 0.8379 LDB: ============= START OF LOAD BALANCING ============== 42563 LDB: ============== END OF LOAD BALANCING =============== 42563 LDB: =============== DONE WITH MIGRATION ================ 42563 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42563.3 LDB: Largest compute 280 load 0.037319 is 12.4% of average load 0.300921 LDB: Average compute 0.011322 is 3.8% of average load 0.300921 LDB: TIME 42563.3 LOAD: AVG 0.300921 MAX 0.326962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42563.3 LOAD: AVG 0.300921 MAX 0.326962 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42563.3 LOAD: AVG 0.300921 MAX 0.318938 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42563.3 LDB: =============== DONE WITH MIGRATION ================ 42563.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45914500 795.076 38.3715 155.625 38.3715 116.096 201.498 155.625 201.498 -209.198 GPRESSURE: 45914500 603.19 -21.1302 213.074 -104.869 255.274 203.26 -203.371 135.61 -145.513 PRESSAVG: 45914500 -4.27739 9.2309 -12.2507 9.2309 63.8098 14.548 -12.2507 14.548 -0.91845 GPRESSAVG: 45914500 -4.45156 8.52944 -9.51039 9.76739 64.0644 14.2138 -9.99413 13.8745 0.213356 TIMING: 45914500 CPU: 42564.6, 0.00894188/step Wall: 42564.6, 0.00894188/step, 10.1478 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45914500 1854.5854 10366.2012 6923.7500 90.6229 -67883.0786 -568.8124 0.0000 0.0000 21998.5877 -27218.1437 310.8732 -49216.7314 -27038.9214 310.4225 233.9914 237.6501 311906.5705 19.5380 19.9420 WRITING COORDINATES TO DCD FILE AT STEP 45915000 WRITING COORDINATES TO RESTART FILE AT STEP 45915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45915000 -48.329 -63.5274 148.079 -63.5274 20.7747 -182.433 148.079 -182.433 -151.923 GPRESSURE: 45915000 -158.823 -30.2699 161.58 -128.541 124.101 -49.6668 324.686 -150.01 -89.7196 PRESSAVG: 45915000 -22.5062 10.1207 22.1968 10.1207 27.9032 9.52738 22.1968 9.52738 -15.5642 GPRESSAVG: 45915000 -21.7901 13.5329 23.2067 8.42806 28.5851 9.19542 20.1403 11.8473 -17.806 TIMING: 45915000 CPU: 42569.1, 0.00893314/step Wall: 42569.1, 0.00893314/step, 10.1366 hours remaining, 3762.855469 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: 45915000 1813.8009 10352.1132 6893.2249 68.8334 -67601.3168 -741.9506 0.0000 0.0000 21947.9835 -27267.3115 310.1580 -49215.2950 -27098.2880 310.8712 -59.8258 -41.4805 311973.8648 -3.3890 -3.6703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45915000 PRESSURE: 45915500 -186.212 -101.959 51.7534 -101.959 -129.117 89.7281 51.7534 89.7281 378.279 GPRESSURE: 45915500 -192.385 -306.888 40.5581 -48.5885 -196.405 47.4521 -12.2794 80.1499 499.861 PRESSAVG: 45915500 24.3274 -23.0208 7.14402 -23.0208 1.94054 28.9488 7.14402 28.9488 7.56634 GPRESSAVG: 45915500 26.7133 -24.9284 8.21295 -20.5426 2.45802 28.8873 5.60319 27.6553 8.14918 TIMING: 45915500 CPU: 42573.5, 0.00894893/step Wall: 42573.5, 0.00894893/step, 10.1533 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45915500 1835.7507 10395.0940 6864.9844 90.4768 -68026.8552 -426.1356 0.0000 0.0000 21903.5530 -27363.1319 309.5302 -49266.6849 -27192.9617 310.1664 20.9830 37.0236 311474.2967 11.2781 12.4402 LDB: ============= START OF LOAD BALANCING ============== 42577.3 LDB: ============== END OF LOAD BALANCING =============== 42577.3 LDB: =============== DONE WITH MIGRATION ================ 42577.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42577.6 LDB: Largest compute 93 load 0.037904 is 12.6% of average load 0.301393 LDB: Average compute 0.011364 is 3.8% of average load 0.301393 LDB: TIME 42577.6 LOAD: AVG 0.301393 MAX 0.327197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42577.6 LOAD: AVG 0.301393 MAX 0.327197 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42577.6 LOAD: AVG 0.301393 MAX 0.319466 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42577.6 LDB: =============== DONE WITH MIGRATION ================ 42577.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45916000 -385.174 -136.565 -93.8684 -136.565 -123.271 -15.6615 -93.8684 -15.6615 -400.758 GPRESSURE: 45916000 -282.2 -81.4788 -228.754 22.6811 1.84915 3.4112 24.5594 -36.1485 -545.328 PRESSAVG: 45916000 -65.4017 -31.7288 26.8646 -31.7288 41.7438 37.1162 26.8646 37.1162 17.7554 GPRESSAVG: 45916000 -65.4954 -28.8691 27.6982 -32.5491 40.9947 37.9557 27.8643 35.1413 20.2175 TIMING: 45916000 CPU: 42578, 0.00893922/step Wall: 42578, 0.00893922/step, 10.1411 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45916000 1856.3594 10347.5293 6839.9445 69.5952 -67785.3607 -714.5185 0.0000 0.0000 21926.0650 -27460.3856 309.8483 -49386.4507 -27277.7338 309.6628 -303.0675 -275.2264 309883.6708 -1.9675 -1.4277 PRESSURE: 45916500 -292.746 -214.311 500.274 -214.311 390.792 -42.8354 500.274 -42.8354 -459.092 GPRESSURE: 45916500 -271.068 -32.6763 357.551 -230.541 391.569 -114.194 320.905 6.3109 -462.62 PRESSAVG: 45916500 -64.3465 -53.8402 43.1507 -53.8402 39.4278 51.9629 43.1507 51.9629 16.9007 GPRESSAVG: 45916500 -64.679 -53.9207 42.3136 -54.6126 37.5832 52.2704 42.2398 52.5953 15.6512 TIMING: 45916500 CPU: 42582.5, 0.00893276/step Wall: 42582.5, 0.00893276/step, 10.1325 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45916500 1873.6665 10335.3476 6864.8501 81.4098 -67827.1235 -695.4324 0.0000 0.0000 21846.9905 -27520.2914 308.7309 -49367.2820 -27346.7550 308.3688 -120.3484 -114.0396 309566.1259 -2.6727 -3.8149 PRESSURE: 45917000 -189.213 -424.227 -224.89 -424.227 -868.942 250.191 -224.89 250.191 -61.2566 GPRESSURE: 45917000 -238.895 -219.337 -281.394 -191.072 -685.827 323.304 -148.1 440.537 -236.361 PRESSAVG: 45917000 -101.326 -68.4259 -19.3767 -68.4259 49.5881 51.5744 -19.3767 51.5744 -26.4358 GPRESSAVG: 45917000 -102.193 -67.8737 -17.4551 -68.2925 51.0218 51.1746 -19.873 52.9174 -24.5166 TIMING: 45917000 CPU: 42586.9, 0.00889007/step Wall: 42586.9, 0.00889007/step, 10.0828 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45917000 1928.7198 10338.8542 6889.2973 93.7084 -67939.3206 -370.1793 0.0000 0.0000 21853.7480 -27205.1722 308.8263 -49058.9202 -27036.7724 309.4315 -373.1374 -387.0275 313164.6317 -26.0579 -25.2293 LDB: ============= START OF LOAD BALANCING ============== 42591.5 LDB: ============== END OF LOAD BALANCING =============== 42591.5 LDB: =============== DONE WITH MIGRATION ================ 42591.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42591.9 LDB: Largest compute 280 load 0.039312 is 13.1% of average load 0.300062 LDB: Average compute 0.011299 is 3.8% of average load 0.300062 LDB: TIME 42591.9 LOAD: AVG 0.300062 MAX 0.320665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42591.9 LOAD: AVG 0.300062 MAX 0.320665 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42591.9 LOAD: AVG 0.300062 MAX 0.317831 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42591.9 LDB: =============== DONE WITH MIGRATION ================ 42591.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45917500 147.473 -416.288 -191.426 -416.288 46.7532 -334.464 -191.426 -334.464 93.6276 GPRESSURE: 45917500 198.09 -197.621 -173.22 -232.899 103.665 -345.526 -312.439 -222.885 94.7221 PRESSAVG: 45917500 -62.8921 -15.6154 -16.0439 -15.6154 32.0827 -27.4409 -16.0439 -27.4409 20.8695 GPRESSAVG: 45917500 -62.8226 -15.7494 -15.499 -15.7641 31.0674 -26.3303 -19.586 -26.843 20.2907 TIMING: 45917500 CPU: 42591.3, 0.00885851/step Wall: 42591.3, 0.00885851/step, 10.0458 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45917500 1859.8084 10286.5745 6897.0718 83.2308 -67573.4245 -606.7475 0.0000 0.0000 21824.9810 -27228.5054 308.4198 -49053.4864 -27053.7020 309.7350 95.9511 132.1589 312775.5213 -3.3133 -3.8215 PRESSURE: 45918000 -203.335 369.521 606.572 369.521 -607.307 -65.6474 606.572 -65.6474 123.673 GPRESSURE: 45918000 -299.932 346.485 448.918 355.642 -492.626 -34.1018 405.7 -83.3093 152.264 PRESSAVG: 45918000 -61.2834 6.91957 1.36536 6.91957 -12.1272 -80.3141 1.36536 -80.3141 -1.40769 GPRESSAVG: 45918000 -60.7718 5.6808 -1.18994 5.71201 -12.4014 -80.2831 1.99728 -80.0635 -1.61219 TIMING: 45918000 CPU: 42595.8, 0.00886615/step Wall: 42595.8, 0.00886615/step, 10.0532 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45918000 1915.5348 10513.4542 6850.1611 88.1132 -67580.6387 -700.8392 0.0000 0.0000 22037.1002 -26877.1144 311.4174 -48914.2146 -26704.2301 310.0770 -228.9895 -213.4311 312105.7049 -24.9394 -24.9285 PRESSURE: 45918500 -467.7 97.3589 342.782 97.3589 144.267 -316.785 342.782 -316.785 -262.281 GPRESSURE: 45918500 -280.049 57.1079 283.775 304.175 193.124 -201.984 220.03 -191.779 -395.064 PRESSAVG: 45918500 -84.9018 10.9925 60.2953 10.9925 28.4981 -45.8023 60.2953 -45.8023 5.85409 GPRESSAVG: 45918500 -84.6421 9.47705 59.5011 10.795 27.8973 -47.0868 61.0777 -44.064 4.778 TIMING: 45918500 CPU: 42600.2, 0.00887833/step Wall: 42600.2, 0.00887832/step, 10.0658 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45918500 1852.9363 10249.5146 6910.9966 84.2822 -67611.5132 -689.8016 0.0000 0.0000 21927.1733 -27276.4117 309.8640 -49203.5851 -27098.5621 310.3429 -195.2381 -160.6633 311966.7685 -16.8499 -17.3223 LDB: ============= START OF LOAD BALANCING ============== 42605.7 LDB: ============== END OF LOAD BALANCING =============== 42605.7 LDB: =============== DONE WITH MIGRATION ================ 42605.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42606 LDB: Largest compute 2513 load 0.037487 is 12.4% of average load 0.301817 LDB: Average compute 0.011342 is 3.8% of average load 0.301817 LDB: TIME 42606 LOAD: AVG 0.301817 MAX 0.325851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42606 LOAD: AVG 0.301817 MAX 0.325851 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42606 LOAD: AVG 0.301817 MAX 0.318908 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42606.1 LDB: =============== DONE WITH MIGRATION ================ 42606.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45919000 -655.754 41.4564 188.076 41.4564 -111.161 30.1467 188.076 30.1467 -773.196 GPRESSURE: 45919000 -708.124 -252.956 386.25 60.492 -94.8991 112.817 -119.281 126.967 -754.334 PRESSAVG: 45919000 -10.0705 5.64459 -2.06495 5.64459 18.314 -20.9573 -2.06495 -20.9573 10.4419 GPRESSAVG: 45919000 -9.43664 4.63784 -2.62016 6.27382 18.8455 -22.1375 -1.35642 -21.7863 10.2024 TIMING: 45919000 CPU: 42604.6, 0.00885291/step Wall: 42604.6, 0.00885291/step, 10.0358 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45919000 1920.3244 10361.4959 6846.7879 88.4900 -67621.5279 -813.9747 0.0000 0.0000 22203.1181 -27015.2863 313.7635 -49218.4044 -26852.1675 309.9750 -513.3703 -519.1189 312231.4827 6.2284 6.5371 PRESSURE: 45919500 -220.584 -186.245 103.352 -186.245 -343.806 163.665 103.352 163.665 404.789 GPRESSURE: 45919500 -71.5397 -160.806 49.4831 -106.129 -337.188 237.781 -70.1704 95.349 319.219 PRESSAVG: 45919500 -56.4846 -34.3845 -22.2216 -34.3845 60.5405 -23.8395 -22.2216 -23.8395 -20.9734 GPRESSAVG: 45919500 -55.764 -35.1208 -22.305 -33.9577 62.5809 -24.9227 -23.5293 -24.7184 -20.0888 TIMING: 45919500 CPU: 42609.1, 0.0089252/step Wall: 42609.1, 0.0089252/step, 10.1165 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45919500 1852.4655 10363.6994 6874.7712 74.4404 -67773.3725 -514.9147 0.0000 0.0000 21754.2301 -27368.6805 307.4200 -49122.9106 -27194.3683 309.6641 -53.2001 -29.8362 312216.1841 -5.6392 -4.4240 WRITING COORDINATES TO DCD FILE AT STEP 45920000 WRITING COORDINATES TO RESTART FILE AT STEP 45920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45920000 -157.549 -2.13649 -273.151 -2.13649 632.475 -409.615 -273.151 -409.615 82.1126 GPRESSURE: 45920000 -171.812 274.414 -155.379 -40.2757 637.636 -168.871 -311.246 -423.993 166.931 PRESSAVG: 45920000 -65.689 -39.5133 1.45258 -39.5133 -13.7572 58.2318 1.45258 58.2318 4.82793 GPRESSAVG: 45920000 -67.4528 -37.656 1.27602 -41.715 -13.5686 56.1621 3.60665 59.2521 4.21892 TIMING: 45920000 CPU: 42613.5, 0.00888687/step Wall: 42613.5, 0.00888687/step, 10.0718 hours remaining, 3762.855469 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: 45920000 1890.6955 10473.1233 6920.5365 71.8465 -68014.1942 -439.3413 0.0000 0.0000 21977.7734 -27119.5604 310.5790 -49097.3338 -26948.4538 310.2071 185.6793 210.9186 311240.6468 -24.8727 -25.6008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45920000 PRESSURE: 45920500 -175.851 -361.026 -214.155 -361.026 520.275 -172.595 -214.155 -172.595 -11.5211 GPRESSURE: 45920500 -33.4489 -310.395 -214.334 -386.649 380.612 -72.3528 -191.157 -77.921 63.0306 PRESSAVG: 45920500 -58.3474 -4.69791 -20.2513 -4.69791 94.2143 -44.6238 -20.2513 -44.6238 21.9883 GPRESSAVG: 45920500 -56.7435 -6.28293 -18.5482 -6.79408 95.4158 -45.6247 -19.8625 -44.4035 21.4364 TIMING: 45920500 CPU: 42618, 0.00891767/step Wall: 42618, 0.00891767/step, 10.1055 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45920500 1909.4104 10433.5327 6892.7247 83.5971 -67803.7322 -506.8616 0.0000 0.0000 21945.0592 -27046.2697 310.1167 -48991.3289 -26875.9840 310.6449 110.9676 136.7311 311574.9879 19.2851 20.0362 LDB: ============= START OF LOAD BALANCING ============== 42619.9 LDB: ============== END OF LOAD BALANCING =============== 42619.9 LDB: =============== DONE WITH MIGRATION ================ 42620 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42620.3 LDB: Largest compute 280 load 0.039450 is 13.1% of average load 0.301725 LDB: Average compute 0.011364 is 3.8% of average load 0.301725 LDB: TIME 42620.3 LOAD: AVG 0.301725 MAX 0.323576 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42620.3 LOAD: AVG 0.301725 MAX 0.323576 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42620.3 LOAD: AVG 0.301725 MAX 0.319334 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42620.3 LDB: =============== DONE WITH MIGRATION ================ 42620.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45921000 -211.372 -71.4112 9.59324 -71.4112 -113.339 -209.64 9.59324 -209.64 -486.875 GPRESSURE: 45921000 -238.413 -188.899 -8.15168 141.605 -84.8066 -358.641 35.9073 -342.292 -452.09 PRESSAVG: 45921000 -59.824 6.19725 -18.8769 6.19725 77.913 -5.59902 -18.8769 -5.59902 -30.0627 GPRESSAVG: 45921000 -61.7341 6.58711 -19.3088 10.0188 77.3148 -6.64502 -19.9645 -3.5157 -30.2794 TIMING: 45921000 CPU: 42622.5, 0.00891564/step Wall: 42622.5, 0.00891564/step, 10.1019 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45921000 1876.6637 10476.9753 6933.8305 86.4226 -67666.4933 -625.6909 0.0000 0.0000 21942.3263 -26975.9658 310.0781 -48918.2921 -26800.8883 311.0727 -270.5288 -258.4366 312353.9405 -3.9912 -4.8996 PRESSURE: 45921500 -440.943 406.974 333.351 406.974 26.2283 -141.521 333.351 -141.521 -147.561 GPRESSURE: 45921500 -330.601 197.984 314.33 434.832 -32.7277 -103.379 237.444 -3.75701 -155.775 PRESSAVG: 45921500 -50.8002 -45.7441 56.5475 -45.7441 60.5571 -6.79916 56.5475 -6.79916 8.39565 GPRESSAVG: 45921500 -52.187 -45.7243 58.5223 -45.3474 58.787 -6.60531 55.5019 -8.27895 8.53126 TIMING: 45921500 CPU: 42626.9, 0.00885125/step Wall: 42626.9, 0.00885125/step, 10.0277 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45921500 1842.0941 10454.6390 6879.5891 80.8904 -67648.7279 -691.4719 0.0000 0.0000 22063.9738 -27019.0134 311.7972 -49082.9872 -26852.0101 311.1367 -187.4251 -173.0345 310973.2081 6.0509 5.0437 PRESSURE: 45922000 -153.781 -499.092 99.3526 -499.092 -367.499 -51.921 99.3526 -51.921 257.952 GPRESSURE: 45922000 -159.183 -266.282 113.594 -426.965 -245.419 33.789 -218.916 -457.659 214.841 PRESSAVG: 45922000 -68.9042 -22.0304 19.2575 -22.0304 77.622 -4.74036 19.2575 -4.74036 -15.938 GPRESSAVG: 45922000 -70.5174 -22.7565 19.8935 -24.5905 78.8113 -6.41151 20.13 -2.77636 -15.0121 TIMING: 45922000 CPU: 42631.3, 0.00890328/step Wall: 42631.3, 0.00890328/step, 10.0854 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45922000 1931.0879 10311.5031 6823.5178 87.5198 -67445.4834 -729.4310 0.0000 0.0000 22010.4758 -27010.8100 311.0411 -49021.2858 -26842.9835 310.8316 -87.7763 -63.2539 310400.3067 -2.4067 -2.2394 LDB: ============= START OF LOAD BALANCING ============== 42634.2 LDB: ============== END OF LOAD BALANCING =============== 42634.2 LDB: =============== DONE WITH MIGRATION ================ 42634.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42634.5 LDB: Largest compute 2513 load 0.037698 is 12.5% of average load 0.302323 LDB: Average compute 0.011385 is 3.8% of average load 0.302323 LDB: TIME 42634.5 LOAD: AVG 0.302323 MAX 0.322968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42634.5 LOAD: AVG 0.302323 MAX 0.322968 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42634.5 LOAD: AVG 0.302323 MAX 0.320263 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42634.5 LDB: =============== DONE WITH MIGRATION ================ 42634.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45922500 -845.121 -194.339 -28.0587 -194.339 173.396 342.44 -28.0587 342.44 157.431 GPRESSURE: 45922500 -768.335 -207.234 -141.788 -150.843 128.936 397.743 122.048 296.484 181.78 PRESSAVG: 45922500 -44.4307 -90.4511 4.78259 -90.4511 15.9211 25.9405 4.78259 25.9405 23.8295 GPRESSAVG: 45922500 -43.0183 -88.6396 4.27119 -90.9153 14.8041 25.6267 3.77947 25.4943 25.4296 TIMING: 45922500 CPU: 42635.8, 0.00890257/step Wall: 42635.8, 0.00890257/step, 10.0834 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45922500 1915.2873 10328.4375 6846.2345 86.0049 -67684.2053 -687.3000 0.0000 0.0000 21843.0095 -27352.5316 308.6746 -49195.5411 -27186.9201 310.0866 -171.4314 -152.5397 310199.0067 -1.5601 -0.9282 PRESSURE: 45923000 946.837 -183.181 -23.146 -183.181 -13.1753 213.839 -23.146 213.839 15.8845 GPRESSURE: 45923000 777.738 -204.92 58.3744 -83.5179 -80.6073 198.167 -18.2031 185.274 256.236 PRESSAVG: 45923000 -52.9566 -52.0878 68.8156 -52.0878 10.8458 81.2457 68.8156 81.2457 53.2407 GPRESSAVG: 45923000 -52.2459 -52.1551 69.3643 -50.8523 13.513 80.9109 70.3657 79.0452 53.1139 TIMING: 45923000 CPU: 42640.3, 0.00894491/step Wall: 42640.3, 0.0089449/step, 10.1301 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45923000 1850.9985 10347.6921 6816.4445 82.9816 -67698.0558 -619.0092 0.0000 0.0000 21937.7117 -27281.2366 310.0129 -49218.9484 -27109.5481 310.3067 316.5154 317.7890 310268.0106 3.7099 4.7937 PRESSURE: 45923500 -147.79 -159.391 -19.5388 -159.391 -167.325 -98.2524 -19.5388 -98.2524 370.263 GPRESSURE: 45923500 -50.0565 -76.6361 129.138 -275.375 -72.9096 -75.1825 -322.414 -172.144 259.08 PRESSAVG: 45923500 2.97909 14.4702 -62.3419 14.4702 39.3045 36.868 -62.3419 36.868 -15.7334 GPRESSAVG: 45923500 3.94911 15.4942 -62.7924 15.5665 39.4417 36.608 -65.8773 37.9742 -15.9625 TIMING: 45923500 CPU: 42644.8, 0.00898377/step Wall: 42644.8, 0.00898377/step, 10.1729 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45923500 1899.9428 10209.7453 6865.9982 74.5591 -67402.8579 -944.8728 0.0000 0.0000 21895.7605 -27401.7246 309.4200 -49297.4851 -27230.8842 310.7590 18.3828 45.3713 309256.3440 8.8501 9.1428 LDB: ============= START OF LOAD BALANCING ============== 42648.5 LDB: ============== END OF LOAD BALANCING =============== 42648.5 LDB: =============== DONE WITH MIGRATION ================ 42648.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42648.9 LDB: Largest compute 2616 load 0.037512 is 12.4% of average load 0.302552 LDB: Average compute 0.011397 is 3.8% of average load 0.302552 LDB: TIME 42648.9 LOAD: AVG 0.302552 MAX 0.330271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42648.9 LOAD: AVG 0.302552 MAX 0.330271 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42648.9 LOAD: AVG 0.302552 MAX 0.320564 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42648.9 LDB: =============== DONE WITH MIGRATION ================ 42648.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45924000 153.46 -38.7731 120.794 -38.7731 235.697 137.931 120.794 137.931 -142.706 GPRESSURE: 45924000 -98.777 -186.216 37.4381 -39.2697 401.744 243.64 -145.749 -196.396 -20.995 PRESSAVG: 45924000 -144.577 -28.556 -80.8411 -28.556 115.673 -2.57457 -80.8411 -2.57457 26.7615 GPRESSAVG: 45924000 -143.725 -30.1618 -80.7349 -28.803 115.779 -1.86598 -79.2143 -4.69006 25.3167 TIMING: 45924000 CPU: 42649.3, 0.00908886/step Wall: 42649.3, 0.00908886/step, 10.2906 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45924000 1833.0911 10321.6466 6847.6421 76.9278 -67614.0404 -698.3981 0.0000 0.0000 22019.7109 -27213.4201 311.1717 -49233.1310 -27036.1915 309.8933 82.1499 93.9905 310877.9784 -0.7143 -0.8767 PRESSURE: 45924500 235.262 -14.6206 140.82 -14.6206 767.722 663.88 140.82 663.88 282.514 GPRESSURE: 45924500 255.448 -209.8 -8.40952 -262.974 612.641 647.723 72.4432 368.649 446.938 PRESSAVG: 45924500 -31.1113 -8.39432 -86.7096 -8.39432 41.2571 52.2608 -86.7096 52.2608 -0.698592 GPRESSAVG: 45924500 -30.7015 -8.48231 -85.2026 -8.57352 39.4634 52.3644 -88.3843 51.7969 0.0983766 TIMING: 45924500 CPU: 42653.8, 0.00891608/step Wall: 42653.8, 0.00891608/step, 10.0937 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45924500 1825.8182 10369.9639 6853.4243 86.4940 -67568.7360 -767.3757 0.0000 0.0000 22076.5954 -27123.8159 311.9755 -49200.4113 -26941.7982 309.8867 428.4993 438.3422 309846.2800 3.1491 2.9534 WRITING COORDINATES TO DCD FILE AT STEP 45925000 WRITING COORDINATES TO RESTART FILE AT STEP 45925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45925000 232.297 139.061 13.6023 139.061 -262.932 28.3782 13.6023 28.3782 81.8954 GPRESSURE: 45925000 262.223 -4.92994 -131.795 113.841 -282.119 -63.4568 -101.039 -118.707 181.411 PRESSAVG: 45925000 -80.1561 42.9171 -50.5042 42.9171 114.664 10.9689 -50.5042 10.9689 13.0638 GPRESSAVG: 45925000 -78.6075 43.8851 -50.3669 40.7576 112.668 11.3198 -50.4503 10.8912 11.4399 TIMING: 45925000 CPU: 42658.3, 0.00909496/step Wall: 42658.3, 0.00909496/step, 10.295 hours remaining, 3762.855469 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: 45925000 1837.0673 10475.3466 6915.8721 85.1469 -67806.7819 -538.2426 0.0000 0.0000 21806.9630 -27224.6286 308.1652 -49031.5916 -27060.7105 309.8943 17.0866 53.8384 311456.5592 15.8572 15.1667 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45925000 LDB: ============= START OF LOAD BALANCING ============== 42662.9 LDB: ============== END OF LOAD BALANCING =============== 42662.9 LDB: =============== DONE WITH MIGRATION ================ 42662.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42663.3 LDB: Largest compute 280 load 0.037022 is 12.3% of average load 0.301967 LDB: Average compute 0.011343 is 3.8% of average load 0.301967 LDB: TIME 42663.3 LOAD: AVG 0.301967 MAX 0.327358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42663.3 LOAD: AVG 0.301967 MAX 0.327358 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42663.3 LOAD: AVG 0.301967 MAX 0.320064 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42663.3 LDB: =============== DONE WITH MIGRATION ================ 42663.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45925500 -477.943 -219.01 237.011 -219.01 -716.852 -188.215 237.011 -188.215 -561.359 GPRESSURE: 45925500 -477.477 -192.367 387.992 -101.772 -628.3 -255.85 48.0062 -48.2358 -595.834 PRESSAVG: 45925500 25.8125 -17.3431 74.6491 -17.3431 3.32465 37.5808 74.6491 37.5808 -13.0033 GPRESSAVG: 45925500 28.5961 -18.6426 74.8035 -16.1591 2.50738 36.2533 74.5871 40.21 -13.9263 TIMING: 45925500 CPU: 42662.8, 0.00891498/step Wall: 42662.8, 0.00891498/step, 10.09 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45925500 1865.8883 10519.7980 6880.9147 76.5703 -67372.5070 -1040.2898 0.0000 0.0000 21937.0645 -27132.5610 310.0037 -49069.6254 -26959.4542 309.9937 -585.3847 -567.2037 310429.0574 5.3779 5.7257 PRESSURE: 45926000 365.759 237.069 265.935 237.069 13.7591 247.539 265.935 247.539 138.824 GPRESSURE: 45926000 290.469 182.063 202.931 139.73 12.404 192.8 150.549 126.86 219.577 PRESSAVG: 45926000 -73.2842 40.1667 4.63275 40.1667 81.8985 -33.934 4.63275 -33.934 -12.4771 GPRESSAVG: 45926000 -74.0968 40.2275 1.00936 41.0828 81.6483 -32.8785 4.1118 -34.9744 -11.3485 TIMING: 45926000 CPU: 42667.2, 0.00896431/step Wall: 42667.2, 0.00896431/step, 10.1446 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45926000 1841.6358 10432.8833 6883.6476 79.8182 -67662.4234 -576.3520 0.0000 0.0000 21847.6496 -27153.1409 308.7402 -49000.7905 -26988.7475 310.0697 172.7808 174.1501 310619.3574 -1.2876 -1.2657 PRESSURE: 45926500 -407.396 -185.517 -241.702 -185.517 166.328 196.435 -241.702 196.435 632.497 GPRESSURE: 45926500 -114.442 -303.393 -239.852 -250.541 129.02 85.082 160.838 14.9273 457.947 PRESSAVG: 45926500 -62.8912 16.4306 -21.5717 16.4306 108.737 9.3269 -21.5717 9.3269 -19.8327 GPRESSAVG: 45926500 -61.6328 15.8545 -20.4318 17.4307 108.954 7.03265 -20.7216 11.2131 -20.1001 TIMING: 45926500 CPU: 42671.7, 0.00892279/step Wall: 42671.7, 0.00892279/step, 10.0964 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45926500 1892.2217 10375.6736 6924.3256 97.3704 -67808.1012 -574.2551 0.0000 0.0000 21820.4264 -27272.3386 308.3555 -49092.7650 -27105.4879 310.1175 130.4764 157.5083 310979.9369 8.6709 9.0737 LDB: ============= START OF LOAD BALANCING ============== 42677.2 LDB: ============== END OF LOAD BALANCING =============== 42677.2 LDB: =============== DONE WITH MIGRATION ================ 42677.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42677.6 LDB: Largest compute 280 load 0.037678 is 12.5% of average load 0.301624 LDB: Average compute 0.011377 is 3.8% of average load 0.301624 LDB: TIME 42677.6 LOAD: AVG 0.301624 MAX 0.324056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42677.6 LOAD: AVG 0.301624 MAX 0.324056 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42677.6 LOAD: AVG 0.301624 MAX 0.319166 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42677.6 LDB: =============== DONE WITH MIGRATION ================ 42677.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45927000 -478.626 -122.426 187.165 -122.426 -325.862 185.519 187.165 185.519 -233.722 GPRESSURE: 45927000 -553.778 -108.395 106.716 -243.22 -177.293 259.705 248.115 94.6236 -284.279 PRESSAVG: 45927000 -49.4651 29.6734 7.1928 29.6734 -25.454 9.53704 7.1928 9.53704 -22.5474 GPRESSAVG: 45927000 -50.8906 30.115 7.71938 28.5147 -26.5229 11.9633 6.66374 9.64981 -20.7265 TIMING: 45927000 CPU: 42676.2, 0.00892837/step Wall: 42676.2, 0.00892836/step, 10.1015 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45927000 1869.3318 10328.6142 6835.8119 75.0501 -67603.0696 -860.6206 0.0000 0.0000 21940.1219 -27414.7603 310.0469 -49354.8822 -27246.2727 309.3598 -346.0700 -338.4500 311763.3725 -32.4888 -32.7133 PRESSURE: 45927500 101.627 -26.2353 -218.611 -26.2353 -38.5281 143.036 -218.611 143.036 481.025 GPRESSURE: 45927500 98.751 19.4926 -180.151 -78.3718 117.26 -89.8672 -144.021 228.988 425.657 PRESSAVG: 45927500 -56.7336 -0.956381 -48.1444 -0.956381 -8.02213 3.55212 -48.1444 3.55212 -1.52911 GPRESSAVG: 45927500 -56.5388 -0.19299 -47.5765 -0.965312 -8.3297 4.77667 -45.8775 2.15299 -2.57485 TIMING: 45927500 CPU: 42680.7, 0.00897858/step Wall: 42680.7, 0.00897858/step, 10.157 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45927500 1844.1928 10249.7901 6898.9473 75.6311 -67617.3462 -715.9072 0.0000 0.0000 21857.7359 -27406.9563 308.8827 -49264.6922 -27234.4116 308.9783 181.3748 213.8894 311206.9146 -22.0949 -22.4811 PRESSURE: 45928000 -605.279 -650.142 35.3812 -650.142 562.92 55.1209 35.3812 55.1209 84.109 GPRESSURE: 45928000 -522.88 -452.745 10.2728 -494.238 565.008 27.8831 160.879 149.929 50.9798 PRESSAVG: 45928000 -61.6409 -25.6709 -10.7551 -25.6709 70.7468 16.1981 -10.7551 16.1981 -3.37533 GPRESSAVG: 45928000 -59.9658 -27.6609 -11.5703 -25.4417 70.8946 14.6423 -10.1689 15.8966 -2.95677 TIMING: 45928000 CPU: 42685.2, 0.00903985/step Wall: 42685.2, 0.00903986/step, 10.2251 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45928000 1854.0196 10283.9104 6862.4340 74.6535 -67756.6698 -556.2969 0.0000 0.0000 21739.3952 -27498.5539 307.2104 -49237.9491 -27326.6991 307.8397 13.9168 31.0361 310833.2591 1.9102 2.6573 PRESSURE: 45928500 -212.913 -265.207 -246.765 -265.207 -209.87 -10.9103 -246.765 -10.9103 106.992 GPRESSURE: 45928500 -222.013 -203.799 -182.349 -232.773 -163.963 -164.559 -235.48 -49.1929 197.75 PRESSAVG: 45928500 -89.7496 28.9133 -55.5506 28.9133 59.3235 36.3918 -55.5506 36.3918 6.84534 GPRESSAVG: 45928500 -89.4825 29.6253 -56.0123 26.9009 58.9507 37.6301 -55.005 38.5019 8.31404 TIMING: 45928500 CPU: 42689.7, 0.0089701/step Wall: 42689.7, 0.0089701/step, 10.1449 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45928500 1895.9376 10303.7903 6894.4923 73.7429 -67910.8855 -411.3189 0.0000 0.0000 21982.3288 -27171.9125 310.6434 -49154.2413 -27000.3850 309.7150 -105.2637 -62.7419 312245.5046 -7.8602 -7.4059 LDB: ============= START OF LOAD BALANCING ============== 42691.6 LDB: ============== END OF LOAD BALANCING =============== 42691.6 LDB: =============== DONE WITH MIGRATION ================ 42691.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42692 LDB: Largest compute 280 load 0.039394 is 13.1% of average load 0.300947 LDB: Average compute 0.011306 is 3.8% of average load 0.300947 LDB: TIME 42692 LOAD: AVG 0.300947 MAX 0.327797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42692 LOAD: AVG 0.300947 MAX 0.327797 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42692 LOAD: AVG 0.300947 MAX 0.318874 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42692 LDB: =============== DONE WITH MIGRATION ================ 42692 Info: useSync: 1 useProxySync: 0 PRESSURE: 45929000 -118.257 0.827846 211.26 0.827846 -557.872 -349.189 211.26 -349.189 21.5077 GPRESSURE: 45929000 -188.997 48.3843 341.043 32.8281 -412.74 -191.292 325.593 -188.097 -28.1692 PRESSAVG: 45929000 40.8637 6.39277 -6.49721 6.39277 -40.055 -5.08929 -6.49721 -5.08929 23.3419 GPRESSAVG: 45929000 39.9049 6.59384 -7.632 5.49741 -40.0821 -5.7657 -4.18847 -5.50532 23.0904 TIMING: 45929000 CPU: 42694.1, 0.00893701/step Wall: 42694.1, 0.00893701/step, 10.1063 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45929000 1918.0026 10349.8706 6867.2412 71.4018 -67771.9768 -547.6381 0.0000 0.0000 21943.4002 -27169.6984 310.0933 -49113.0986 -26999.8154 310.6511 -218.2071 -209.9689 311876.4258 8.0502 7.6377 PRESSURE: 45929500 71.7579 194.335 167.624 194.335 50.5147 203.497 167.624 203.497 -197.533 GPRESSURE: 45929500 59.9683 170.644 -44.1201 373.814 230.014 91.222 29.3705 182.237 -237.817 PRESSAVG: 45929500 -36.3004 23.0154 -25.6088 23.0154 64.9511 30.1275 -25.6088 30.1275 30.9497 GPRESSAVG: 45929500 -35.4707 22.84 -28.5356 24.9691 65.6188 31.4347 -27.9583 30.9883 31.5789 TIMING: 45929500 CPU: 42698.6, 0.00891829/step Wall: 42698.6, 0.00891829/step, 10.0839 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45929500 1829.1382 10281.5739 6848.0510 67.7922 -67710.6936 -483.1192 0.0000 0.0000 21891.2583 -27275.9993 309.3564 -49167.2575 -27103.8239 309.8025 -25.0866 17.3884 311327.1318 19.8668 20.5757 WRITING COORDINATES TO DCD FILE AT STEP 45930000 WRITING COORDINATES TO RESTART FILE AT STEP 45930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45930000 -175.588 70.5813 -147.09 70.5813 -170.999 -41.0637 -147.09 -41.0637 488.804 GPRESSURE: 45930000 -13.531 -71.4032 -10.3559 -116.039 -354.684 -84.284 -126.622 5.43521 547.292 PRESSAVG: 45930000 -58.8809 18.9257 18.1013 18.9257 94.2801 5.85689 18.1013 5.85689 6.31422 GPRESSAVG: 45930000 -59.4574 20.5167 19.7498 18.429 92.5273 6.09666 20.9662 4.52138 7.18988 TIMING: 45930000 CPU: 42703.1, 0.00901146/step Wall: 42703.1, 0.00901147/step, 10.188 hours remaining, 3762.855469 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: 45930000 1853.8113 10324.7156 6888.4202 80.7509 -67700.7424 -536.8051 0.0000 0.0000 22106.7277 -26983.1219 312.4013 -49089.8496 -26815.5204 311.3945 47.4058 59.6924 312801.3425 13.9045 13.4199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45930000 LDB: ============= START OF LOAD BALANCING ============== 42706 LDB: ============== END OF LOAD BALANCING =============== 42706 LDB: =============== DONE WITH MIGRATION ================ 42706 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42706.3 LDB: Largest compute 280 load 0.040902 is 13.6% of average load 0.299912 LDB: Average compute 0.011293 is 3.8% of average load 0.299912 LDB: TIME 42706.3 LOAD: AVG 0.299912 MAX 0.327643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42706.3 LOAD: AVG 0.299912 MAX 0.327643 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42706.3 LOAD: AVG 0.299912 MAX 0.317801 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42706.3 LDB: =============== DONE WITH MIGRATION ================ 42706.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45930500 -517.707 -210.682 -68.7058 -210.682 68.6188 101.955 -68.7058 101.955 51.0648 GPRESSURE: 45930500 -234.961 -135.5 -150 -200.077 -9.96711 143.737 -42.9437 29.7478 -116.31 PRESSAVG: 45930500 -39.8582 -14.5672 34.5995 -14.5672 52.6357 -33.1504 34.5995 -33.1504 -7.88599 GPRESSAVG: 45930500 -41.7103 -13.1008 32.561 -16.3422 54.9689 -33.2958 34.9909 -34.7686 -7.85851 TIMING: 45930500 CPU: 42707.6, 0.00901061/step Wall: 42707.6, 0.00901061/step, 10.1857 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45930500 1897.2288 10315.7168 6802.0770 95.0362 -67813.3964 -451.6669 0.0000 0.0000 22104.8592 -27050.1452 312.3749 -49155.0045 -26879.8097 310.3279 -132.6745 -120.4127 311306.3468 1.6305 1.8000 PRESSURE: 45931000 -35.1084 -394.359 248.985 -394.359 273.456 -170.182 248.985 -170.182 318.276 GPRESSURE: 45931000 179.847 -335.829 164.095 -285.662 62.9333 -49.5116 305.295 -153.541 302.828 PRESSAVG: 45931000 14.6644 20.2978 20.3382 20.2978 26.07 -41.3754 20.3382 -41.3754 -24.2089 GPRESSAVG: 45931000 15.9329 17.1158 20.4727 20.7407 26.6883 -39.8768 21.4393 -42.0809 -24.3789 TIMING: 45931000 CPU: 42712.1, 0.00891297/step Wall: 42712.1, 0.00891297/step, 10.0741 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45931000 1820.6564 10236.0261 6839.6261 75.4332 -67475.1953 -840.4449 0.0000 0.0000 21879.7081 -27464.1902 309.1932 -49343.8983 -27292.2600 309.4082 185.5410 181.8696 312447.6622 5.5085 6.0808 PRESSURE: 45931500 -326.891 -106.545 -169.74 -106.545 -181.771 246.268 -169.74 246.268 -262.178 GPRESSURE: 45931500 -298.857 -95.5914 -140.702 38.4411 -113.59 265.465 -296.402 104.785 -324.279 PRESSAVG: 45931500 15.1491 -3.89614 34.2976 -3.89614 -5.86076 9.74945 34.2976 9.74945 -27.3388 GPRESSAVG: 45931500 14.4517 -3.07028 33.2835 -6.63172 -4.96591 9.51527 34.8662 10.1943 -29.4099 TIMING: 45931500 CPU: 42716.5, 0.00888932/step Wall: 42716.5, 0.00888932/step, 10.0462 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45931500 1883.0723 10278.5439 6775.5870 81.7152 -67544.8941 -672.3844 0.0000 0.0000 22039.3733 -27158.9868 311.4495 -49198.3601 -26994.0614 309.7967 -256.9469 -245.5753 312181.4273 -6.0168 -6.6414 LDB: ============= START OF LOAD BALANCING ============== 42720.2 LDB: ============== END OF LOAD BALANCING =============== 42720.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42720.2 LDB: ============= START OF LOAD BALANCING ============== 42720.6 LDB: Largest compute 120 load 0.038006 is 12.7% of average load 0.300385 LDB: Average compute 0.011321 is 3.8% of average load 0.300385 LDB: TIME 42720.6 LOAD: AVG 0.300385 MAX 0.32617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42720.6 LOAD: AVG 0.300385 MAX 0.32617 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42720.6 LOAD: AVG 0.300385 MAX 0.318092 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42720.6 LDB: =============== DONE WITH MIGRATION ================ 42720.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45932000 342.046 109.587 -81.5281 109.587 21.3854 105.029 -81.5281 105.029 -290.514 GPRESSURE: 45932000 310.593 141.584 -201.619 173.562 48.9234 -15.1896 126.99 88.9172 -241.916 PRESSAVG: 45932000 -0.825965 -41.9475 -8.76138 -41.9475 55.468 -54.1803 -8.76138 -54.1803 23.9087 GPRESSAVG: 45932000 -0.776134 -42.1493 -8.77932 -44.075 56.5726 -55.6422 -7.58318 -55.0811 24.8077 TIMING: 45932000 CPU: 42721, 0.00890376/step Wall: 42721, 0.00890376/step, 10.0612 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45932000 1905.3096 10360.6226 6865.1977 81.3103 -67655.4317 -574.5625 0.0000 0.0000 21884.1356 -27133.4184 309.2558 -49017.5540 -26960.0704 310.3658 24.3057 39.2004 311988.5548 26.1836 26.8681 PRESSURE: 45932500 -256.644 54.4663 -154.723 54.4663 336.053 -57.4877 -154.723 -57.4877 -668.984 GPRESSURE: 45932500 -40.1231 24.2295 -332.284 7.85931 305.675 -0.732381 -8.22236 -75.9832 -747.612 PRESSAVG: 45932500 -22.4823 2.19092 36.1973 2.19092 -9.40321 -26.1799 36.1973 -26.1799 11.9896 GPRESSAVG: 45932500 -22.4946 2.22112 36.2325 3.1162 -8.8728 -27.4372 33.2771 -25.8946 11.0595 TIMING: 45932500 CPU: 42725.4, 0.00885226/step Wall: 42725.4, 0.00885226/step, 10.0018 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45932500 1869.0039 10354.0967 6849.3344 76.3925 -67419.6552 -708.7861 0.0000 0.0000 21965.2487 -27014.3651 310.4020 -48979.6138 -26845.4828 311.2541 -196.5251 -160.6869 312355.7331 -6.6320 -6.7693 PRESSURE: 45933000 542.079 106.769 -13.6871 106.769 64.1434 -141.734 -13.6871 -141.734 391.402 GPRESSURE: 45933000 492.833 -37.4135 -36.1201 181.556 122.865 -174.187 -93.52 -206.171 344.997 PRESSAVG: 45933000 13.4676 -7.62635 64.5745 -7.62635 -39.9662 -15.2662 64.5745 -15.2662 3.1399 GPRESSAVG: 45933000 13.211 -6.6821 63.7491 -6.78701 -38.8897 -15.4482 64.9715 -14.8119 2.61817 TIMING: 45933000 CPU: 42729.8, 0.00890681/step Wall: 42729.8, 0.00890681/step, 10.0622 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45933000 1837.3444 10377.8411 6846.4189 72.8288 -67767.6342 -543.3146 0.0000 0.0000 21791.7989 -27384.7167 307.9509 -49176.5156 -27212.0576 310.7455 332.5413 320.2317 311293.1832 -7.7863 -7.6868 LDB: ============= START OF LOAD BALANCING ============== 42734.5 LDB: ============== END OF LOAD BALANCING =============== 42734.5 LDB: =============== DONE WITH MIGRATION ================ 42734.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42734.8 LDB: Largest compute 2512 load 0.038187 is 12.7% of average load 0.301522 LDB: Average compute 0.011371 is 3.8% of average load 0.301522 LDB: TIME 42734.8 LOAD: AVG 0.301522 MAX 0.330342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42734.8 LOAD: AVG 0.301522 MAX 0.330342 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42734.8 LOAD: AVG 0.301522 MAX 0.318446 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42734.8 LDB: =============== DONE WITH MIGRATION ================ 42734.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45933500 397.69 8.40957 -163.667 8.40957 131.087 222.873 -163.667 222.873 278.678 GPRESSURE: 45933500 427.935 75.6792 -332.523 -77.1707 81.656 65.5744 -72.6724 91.3518 329.135 PRESSAVG: 45933500 7.47858 -57.4003 -4.33373 -57.4003 -55.8022 -38.1835 -4.33373 -38.1835 20.4767 GPRESSAVG: 45933500 8.58066 -55.6559 -4.91973 -56.4207 -56.4077 -40.29 -4.83699 -37.4301 19.4396 TIMING: 45933500 CPU: 42734.3, 0.00892763/step Wall: 42734.3, 0.00892763/step, 10.0845 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45933500 1807.2954 10310.8540 6934.0354 84.8599 -67832.0524 -638.1533 0.0000 0.0000 21919.0602 -27414.1009 309.7493 -49333.1610 -27238.3298 309.2220 269.1513 279.5755 310446.6432 -9.2823 -9.4625 PRESSURE: 45934000 248.907 99.0485 55.0335 99.0485 83.2517 -205.283 55.0335 -205.283 499.834 GPRESSURE: 45934000 319.611 89.8018 -101.026 -226.203 107.602 -284.257 44.4112 -142.079 485.136 PRESSAVG: 45934000 -30.2844 -18.7106 11.7486 -18.7106 24.4866 -26.0969 11.7486 -26.0969 55.2953 GPRESSAVG: 45934000 -30.9976 -20.1692 11.5363 -19.9094 26.3534 -25.6811 12.1514 -27.6882 53.302 TIMING: 45934000 CPU: 42738.8, 0.00896141/step Wall: 42738.8, 0.00896142/step, 10.1214 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45934000 1909.1359 10267.9966 6814.8598 88.7475 -67926.0429 -566.2818 0.0000 0.0000 21807.5374 -27604.0475 308.1733 -49411.5849 -27429.2500 308.7732 277.3308 304.1162 310141.1020 16.4992 16.2193 PRESSURE: 45934500 -16.3722 200.028 -128.651 200.028 -354.192 207.024 -128.651 207.024 117.423 GPRESSURE: 45934500 -91.584 260.455 -229.538 59.6999 -166.363 189.331 -137.249 330.043 46.3258 PRESSAVG: 45934500 -26.0138 -43.8315 -6.33003 -43.8315 -2.26264 16.4354 -6.33003 16.4354 -14.7024 GPRESSAVG: 45934500 -25.2801 -43.7099 -6.92819 -42.2414 -3.57438 18.2042 -8.92696 18.5588 -15.1595 TIMING: 45934500 CPU: 42743.2, 0.00890827/step Wall: 42743.2, 0.00890827/step, 10.0602 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45934500 1865.6923 10242.6710 6877.9553 82.4243 -67860.9983 -553.6938 0.0000 0.0000 21836.8929 -27509.0563 308.5882 -49345.9492 -27344.4890 307.9595 -84.3805 -70.5404 310321.7501 -14.3263 -14.6713 LDB: ============= START OF LOAD BALANCING ============== 42748.8 LDB: ============== END OF LOAD BALANCING =============== 42748.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42748.8 LDB: ============= START OF LOAD BALANCING ============== 42749.1 LDB: Largest compute 2492 load 0.037819 is 12.6% of average load 0.301030 LDB: Average compute 0.011367 is 3.8% of average load 0.301030 LDB: TIME 42749.1 LOAD: AVG 0.30103 MAX 0.332679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42749.1 LOAD: AVG 0.30103 MAX 0.332679 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42749.1 LOAD: AVG 0.30103 MAX 0.319003 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42749.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42749.1 WRITING COORDINATES TO DCD FILE AT STEP 45935000 WRITING COORDINATES TO RESTART FILE AT STEP 45935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45935000 -468.358 289.277 -54.1414 289.277 61.6757 -50.3793 -54.1414 -50.3793 -181.19 GPRESSURE: 45935000 -366.888 556.273 54.4255 272.011 1.82006 -134.324 -4.62173 -2.78849 -176.408 PRESSAVG: 45935000 26.2887 -30.3988 -40.8801 -30.3988 11.9428 44.2702 -40.8801 44.2702 16.5624 GPRESSAVG: 45935000 26.5971 -29.1717 -40.8622 -31.7011 13.097 44.3751 -41.9273 45.5161 16.0939 TIMING: 45935000 CPU: 42747.7, 0.00903077/step Wall: 42747.7, 0.00903077/step, 10.1972 hours remaining, 3762.855469 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: 45935000 1906.7438 10380.1515 6852.7984 78.4565 -67757.4496 -758.4861 0.0000 0.0000 21969.2143 -27328.5713 310.4581 -49297.7855 -27154.2775 309.0097 -195.9574 -180.4919 310334.3683 18.2646 18.5960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45935000 PRESSURE: 45935500 -375.166 228.123 307.539 228.123 -526.809 -32.7758 307.539 -32.7758 265.654 GPRESSURE: 45935500 -319.062 263.822 315.871 126.332 -408.988 -78.0488 297.766 46.768 189.061 PRESSAVG: 45935500 -6.97261 38.5086 -43.5052 38.5086 -10.8044 -47.7571 -43.5052 -47.7571 42.5508 GPRESSAVG: 45935500 -7.33791 39.2222 -42.4373 37.522 -11.1896 -47.6184 -43.6599 -47.9416 42.4986 TIMING: 45935500 CPU: 42752.2, 0.00893625/step Wall: 42752.2, 0.00893624/step, 10.0893 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45935500 1952.0108 10340.6798 6843.9414 74.9050 -67855.5374 -612.6082 0.0000 0.0000 21922.9584 -27333.6502 309.8044 -49256.6086 -27164.1111 309.3901 -212.1069 -179.6628 311447.3535 8.2579 7.9904 PRESSURE: 45936000 179.219 364.355 -17.3678 364.355 -124.894 289.633 -17.3678 289.633 110.489 GPRESSURE: 45936000 128.322 201.003 -34.8896 249.085 -23.5858 310.304 -359.103 334.738 54.6024 PRESSAVG: 45936000 80.802 -36.8389 31.8848 -36.8389 -56.8867 -3.55666 31.8848 -3.55666 -5.68046 GPRESSAVG: 45936000 80.0953 -37.5365 31.1063 -36.4242 -56.9649 -1.91693 30.2081 -2.28224 -5.79585 TIMING: 45936000 CPU: 42756.7, 0.00887615/step Wall: 42756.7, 0.00887615/step, 10.0202 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45936000 1896.7782 10415.8954 6845.5839 81.5440 -67712.2175 -642.0167 0.0000 0.0000 21892.7028 -27221.7299 309.3768 -49114.4327 -27058.3103 309.8333 54.9378 53.1129 310660.8525 6.0783 5.7782 PRESSURE: 45936500 90.0962 -319.314 -127.975 -319.314 -146.731 -749.73 -127.975 -749.73 259.834 GPRESSURE: 45936500 143.893 -159.46 -70.2393 -374.169 -69.4911 -521.866 -312.569 -573.835 171.556 PRESSAVG: 45936500 8.18089 -38.594 16.5596 -38.594 6.37714 -14.1638 16.5596 -14.1638 16.508 GPRESSAVG: 45936500 7.63142 -36.736 15.4026 -38.4082 6.69226 -14.7006 17.209 -14.3572 15.9217 TIMING: 45936500 CPU: 42761.1, 0.00891195/step Wall: 42761.1, 0.00891195/step, 10.0594 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45936500 1819.0156 10450.1144 6813.0167 80.4835 -67787.7627 -582.1941 0.0000 0.0000 21790.5951 -27416.7315 307.9339 -49207.3266 -27240.2626 310.6502 67.7330 81.9859 310469.6849 10.3554 10.0818 LDB: ============= START OF LOAD BALANCING ============== 42763.1 LDB: ============== END OF LOAD BALANCING =============== 42763.1 LDB: =============== DONE WITH MIGRATION ================ 42763.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42763.4 LDB: Largest compute 2510 load 0.037540 is 12.4% of average load 0.302057 LDB: Average compute 0.011361 is 3.8% of average load 0.302057 LDB: TIME 42763.4 LOAD: AVG 0.302057 MAX 0.327381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42763.4 LOAD: AVG 0.302057 MAX 0.327381 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42763.4 LOAD: AVG 0.302057 MAX 0.319412 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42763.4 LDB: =============== DONE WITH MIGRATION ================ 42763.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45937000 -843.726 375.845 -48.1189 375.845 -199.981 17.8725 -48.1189 17.8725 -182.764 GPRESSURE: 45937000 -745.536 224.509 64.6623 405.604 -254.295 -39.8295 -38.7055 36.6892 -213.35 PRESSAVG: 45937000 36.5157 -6.62392 38.3499 -6.62392 9.1416 -31.4878 38.3499 -31.4878 -15.1195 GPRESSAVG: 45937000 37.2274 -6.89051 37.2176 -9.06257 11.8643 -33.6725 38.9758 -31.8931 -16.9133 TIMING: 45937000 CPU: 42765.6, 0.00893053/step Wall: 42765.6, 0.00893053/step, 10.0791 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45937000 1882.2202 10323.4805 6869.5916 80.6896 -67432.3102 -721.1028 0.0000 0.0000 22080.4489 -26916.9823 312.0300 -48997.4312 -26741.5691 311.2484 -408.8237 -404.3934 311507.7031 10.1793 10.7262 PRESSURE: 45937500 62.3927 117.135 77.014 117.135 -364.895 19.3015 77.014 19.3015 -22.2443 GPRESSURE: 45937500 101.582 26.2182 91.0112 254.231 -390.63 231.451 123.611 -86.2638 65.8989 PRESSAVG: 45937500 6.84468 -1.35106 22.6676 -1.35106 44.4922 1.33865 22.6676 1.33865 21.5713 GPRESSAVG: 45937500 7.25673 -0.506851 21.7486 -0.0952575 45.5809 1.40636 22.0396 -1.81582 20.5235 TIMING: 45937500 CPU: 42770, 0.00886809/step Wall: 42770, 0.00886809/step, 10.0074 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45937500 1963.9234 10518.9595 6845.2310 79.5478 -67933.0861 -497.0962 0.0000 0.0000 21959.0340 -27063.4867 310.3142 -49022.5207 -26896.7357 311.7881 -108.2489 -74.3829 310238.5722 24.3027 24.4537 PRESSURE: 45938000 190.096 -27.4085 -176.613 -27.4085 138.999 25.357 -176.613 25.357 366.365 GPRESSURE: 45938000 83.1611 138.524 -56.3235 221.493 100.095 -34.0334 -34.4654 116.329 549.569 PRESSAVG: 45938000 13.5252 10.2039 14.4355 10.2039 -43.7457 -15.0991 14.4355 -15.0991 7.97143 GPRESSAVG: 45938000 12.6591 9.77461 16.092 9.96373 -43.5668 -16.9461 13.1637 -17.9216 8.37672 TIMING: 45938000 CPU: 42774.4, 0.00883375/step Wall: 42774.4, 0.00883375/step, 9.96741 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45938000 1849.1040 10409.2852 6860.2266 89.4999 -67786.5940 -450.7849 0.0000 0.0000 21955.1720 -27074.0914 310.2596 -49029.2634 -26892.3623 311.0603 231.8203 244.2752 312794.2066 -7.4163 -7.5103 LDB: ============= START OF LOAD BALANCING ============== 42777.3 LDB: ============== END OF LOAD BALANCING =============== 42777.3 LDB: =============== DONE WITH MIGRATION ================ 42777.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42777.6 LDB: Largest compute 100 load 0.038319 is 12.8% of average load 0.299642 LDB: Average compute 0.011287 is 3.8% of average load 0.299642 LDB: TIME 42777.6 LOAD: AVG 0.299642 MAX 0.321926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42777.6 LOAD: AVG 0.299642 MAX 0.321926 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42777.6 LOAD: AVG 0.299642 MAX 0.316986 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42777.6 LDB: =============== DONE WITH MIGRATION ================ 42777.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45938500 635.817 -669.652 -427.853 -669.652 31.9154 -192.09 -427.853 -192.09 311.848 GPRESSURE: 45938500 596.046 -408.594 -479.967 -430.669 161.987 -129.619 -251.72 18.6384 289.485 PRESSAVG: 45938500 -2.21518 -40.9556 -24.0565 -40.9556 -10.852 5.59712 -24.0565 5.59712 11.0035 GPRESSAVG: 45938500 -2.26282 -41.4854 -24.4397 -40.8255 -10.7751 5.65761 -22.9317 8.04427 12.5862 TIMING: 45938500 CPU: 42778.9, 0.00889804/step Wall: 42778.9, 0.00889804/step, 10.0387 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45938500 1833.2677 10280.0737 6898.5301 95.7395 -67868.7628 -511.9453 0.0000 0.0000 21817.4819 -27455.6151 308.3139 -49273.0971 -27281.1213 310.0948 326.5270 349.1729 311437.8199 -0.6879 -0.1506 PRESSURE: 45939000 53.7969 -187.577 -379.448 -187.577 92.4008 -88.1503 -379.448 -88.1503 292.574 GPRESSURE: 45939000 25.1587 -129.422 -291.104 -162.167 102.743 -40.0206 -416.357 -92.0209 393.851 PRESSAVG: 45939000 -35.653 5.69189 -31.8363 5.69189 10.0783 -11.0573 -31.8363 -11.0573 38.405 GPRESSAVG: 45939000 -35.4821 7.78275 -33.1003 3.56578 8.86048 -11.0786 -32.2659 -11.5039 37.3318 TIMING: 45939000 CPU: 42783.3, 0.00889031/step Wall: 42783.3, 0.00889031/step, 10.0288 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45939000 1877.5640 10345.7738 6866.8123 85.5923 -67776.4921 -502.4579 0.0000 0.0000 21855.5280 -27247.6796 308.8515 -49103.2076 -27084.3855 309.0953 146.2572 173.9176 311597.1097 4.2768 3.5700 PRESSURE: 45939500 -115.001 243.046 374.661 243.046 131.574 295.631 374.661 295.631 119.679 GPRESSURE: 45939500 -82.151 14.9872 312.24 295.146 169.249 299.385 311.393 180.465 34.4791 PRESSAVG: 45939500 -57.7903 18.0525 5.96683 18.0525 35.3472 12.4259 5.96683 12.4259 -29.6051 GPRESSAVG: 45939500 -57.3904 17.9043 9.6235 17.4391 36.8667 13.8001 5.23981 12.8326 -29.423 TIMING: 45939500 CPU: 42787.8, 0.0088969/step Wall: 42787.8, 0.0088969/step, 10.035 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45939500 1870.5081 10469.6887 6838.5436 88.2653 -67722.6979 -714.8805 0.0000 0.0000 22131.8905 -27038.6821 312.7569 -49170.5726 -26864.9679 309.8538 45.4175 40.5257 309374.1266 -17.3494 -16.6489 LDB: ============= START OF LOAD BALANCING ============== 42791.5 LDB: ============== END OF LOAD BALANCING =============== 42791.5 LDB: =============== DONE WITH MIGRATION ================ 42791.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42791.9 LDB: Largest compute 280 load 0.036837 is 12.3% of average load 0.300498 LDB: Average compute 0.011332 is 3.8% of average load 0.300498 LDB: TIME 42791.9 LOAD: AVG 0.300498 MAX 0.324994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42791.9 LOAD: AVG 0.300498 MAX 0.324994 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42791.9 LOAD: AVG 0.300498 MAX 0.318269 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42791.9 LDB: =============== DONE WITH MIGRATION ================ 42791.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45940000 WRITING COORDINATES TO RESTART FILE AT STEP 45940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45940000 429.318 29.1236 31.1895 29.1236 -146.961 -83.5803 31.1895 -83.5803 -795.97 GPRESSURE: 45940000 242.259 -151.932 34.3781 165.613 -27.668 104.82 -1.86302 -71.0482 -699.253 PRESSAVG: 45940000 -51.0443 35.8247 11.4167 35.8247 92.2024 -14.2222 11.4167 -14.2222 -2.11645 GPRESSAVG: 45940000 -49.2524 35.4177 8.15919 36.7308 91.1898 -13.8978 12.7887 -14.2558 -2.10983 TIMING: 45940000 CPU: 42792.3, 0.00903451/step Wall: 42792.3, 0.00903451/step, 10.1889 hours remaining, 3762.855469 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: 45940000 1935.5417 10416.2183 6842.5675 88.2631 -67702.5263 -635.6911 0.0000 0.0000 21998.4027 -27057.2240 310.8705 -49055.6267 -26883.6882 311.0160 -171.2043 -161.5541 310074.1438 13.0139 13.2758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45940000 PRESSURE: 45940500 77.2899 164.132 -205.309 164.132 -302.468 -125.822 -205.309 -125.822 -272.365 GPRESSURE: 45940500 -46.5312 240.296 -176.842 88.0265 -200.531 -92.9918 -255.724 142.973 -204.057 PRESSAVG: 45940500 -3.0909 -41.288 -53.6205 -41.288 20.3046 15.3892 -53.6205 15.3892 24.0931 GPRESSAVG: 45940500 -3.03509 -39.7003 -54.2439 -42.8557 23.0586 15.9073 -53.143 17.8654 23.391 TIMING: 45940500 CPU: 42796.8, 0.00902175/step Wall: 42796.8, 0.00902175/step, 10.1733 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45940500 1821.5445 10406.5187 6890.3816 79.3960 -67785.4031 -646.6314 0.0000 0.0000 22009.8120 -27224.3818 311.0318 -49234.1938 -27045.6083 310.6693 -165.8479 -150.3729 311535.9696 13.7689 14.4715 PRESSURE: 45941000 136.307 393.217 -56.4229 393.217 -92.6456 205.973 -56.4229 205.973 168.538 GPRESSURE: 45941000 8.51324 377.998 41.7313 344.561 63.188 244.119 -21.2662 33.3111 239.594 PRESSAVG: 45941000 42.1743 15.7405 -34.0722 15.7405 -52.4942 -5.16499 -34.0722 -5.16499 -13.8565 GPRESSAVG: 45941000 41.6774 14.887 -33.5214 13.8947 -53.8867 -7.07229 -32.8121 -6.65139 -13.9032 TIMING: 45941000 CPU: 42801.3, 0.00897332/step Wall: 42801.3, 0.00897332/step, 10.1174 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45941000 1841.9343 10368.9037 6870.3234 79.9611 -68038.3738 -390.1965 0.0000 0.0000 21704.0524 -27563.3953 306.7109 -49267.4478 -27387.9324 309.1486 70.7330 103.7651 311697.3223 -8.0588 -8.7042 LDB: ============= START OF LOAD BALANCING ============== 42805.9 LDB: ============== END OF LOAD BALANCING =============== 42805.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42805.9 LDB: ============= START OF LOAD BALANCING ============== 42806.3 LDB: Largest compute 2532 load 0.036649 is 12.2% of average load 0.300947 LDB: Average compute 0.011339 is 3.8% of average load 0.300947 LDB: TIME 42806.3 LOAD: AVG 0.300947 MAX 0.322143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42806.3 LOAD: AVG 0.300947 MAX 0.322143 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42806.3 LOAD: AVG 0.300947 MAX 0.318954 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42806.3 LDB: =============== DONE WITH MIGRATION ================ 42806.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45941500 227.712 -36.7546 -305.397 -36.7546 617.985 310.736 -305.397 310.736 458.067 GPRESSURE: 45941500 98.9455 2.3019 -260.764 -48.0918 540.261 193.808 -259.382 312.131 713.629 PRESSAVG: 45941500 -30.2252 23.188 -17.5669 23.188 -4.3983 30.8591 -17.5669 30.8591 -1.86072 GPRESSAVG: 45941500 -29.2343 21.0866 -17.1697 25.7687 -5.53429 30.7584 -16.6795 31.6215 -0.993764 TIMING: 45941500 CPU: 42805.7, 0.00891128/step Wall: 42805.7, 0.00891128/step, 10.0462 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45941500 1894.3803 10369.6447 6848.0325 78.9113 -67929.9902 -558.4774 0.0000 0.0000 21834.5374 -27462.9613 308.5549 -49297.4987 -27290.7164 308.7245 434.5885 450.9451 310705.4663 -12.1614 -11.9208 PRESSURE: 45942000 123.374 -152.027 157.154 -152.027 -233.363 348.508 157.154 348.508 145.157 GPRESSURE: 45942000 296.607 -24.0321 11.3689 -160.309 -330.889 419.341 34.6585 216.266 93.8105 PRESSAVG: 45942000 -124.441 -39.0773 53.3668 -39.0773 80.3582 -35.0222 53.3668 -35.0222 -4.64882 GPRESSAVG: 45942000 -124.296 -38.8679 51.702 -38.5294 81.7252 -36.3245 53.0337 -34.7651 -5.75453 TIMING: 45942000 CPU: 42810.2, 0.00887401/step Wall: 42810.2, 0.00887401/step, 10.003 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45942000 1827.0301 10410.5058 6927.3157 82.1480 -67928.8023 -582.0894 0.0000 0.0000 21865.3216 -27398.5706 308.9899 -49263.8921 -27227.3390 308.5604 11.7225 19.8428 310934.3897 -16.2440 -16.1084 PRESSURE: 45942500 94.0615 82.8729 -145.53 82.8729 133.659 -195.472 -145.53 -195.472 172.897 GPRESSURE: 45942500 26.591 -407.841 -133.793 -150.595 232.747 -97.8779 -112.228 -93.1393 251.691 PRESSAVG: 45942500 -0.528401 -13.8207 22.3236 -13.8207 15.3553 -28.3643 22.3236 -28.3643 13.7692 GPRESSAVG: 45942500 0.197424 -12.3846 21.3242 -13.7174 15.4578 -28.4826 22.9536 -28.6589 14.1444 TIMING: 45942500 CPU: 42814.6, 0.00892567/step Wall: 42814.6, 0.00892567/step, 10.06 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45942500 1793.3002 10434.9582 6849.4645 89.3610 -67779.5245 -596.5750 0.0000 0.0000 21984.5543 -27224.4613 310.6748 -49209.0157 -27053.0430 309.8387 133.5392 170.3429 311665.5385 9.5320 9.9332 LDB: ============= START OF LOAD BALANCING ============== 42820.2 LDB: ============== END OF LOAD BALANCING =============== 42820.2 LDB: =============== DONE WITH MIGRATION ================ 42820.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42820.5 LDB: Largest compute 107 load 0.037936 is 12.6% of average load 0.300483 LDB: Average compute 0.011316 is 3.8% of average load 0.300483 LDB: TIME 42820.5 LOAD: AVG 0.300483 MAX 0.32561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42820.5 LOAD: AVG 0.300483 MAX 0.32561 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42820.5 LOAD: AVG 0.300483 MAX 0.318414 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42820.5 LDB: =============== DONE WITH MIGRATION ================ 42820.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45943000 199.028 -35.6343 166.232 -35.6343 191.475 -76.3968 166.232 -76.3968 24.1516 GPRESSURE: 45943000 206.054 -123.342 146.171 -100.968 186.402 66.3837 211.792 -201.033 62.2851 PRESSAVG: 45943000 7.62141 17.0819 -41.0218 17.0819 -7.66875 29.725 -41.0218 29.725 6.42513 GPRESSAVG: 45943000 9.0551 16.4228 -40.9995 16.5821 -7.23982 29.6474 -40.5432 31.2724 7.51026 TIMING: 45943000 CPU: 42819.1, 0.00896917/step Wall: 42819.1, 0.00896917/step, 10.1078 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45943000 1811.4335 10341.7231 6834.0423 82.2928 -67697.0909 -562.0871 0.0000 0.0000 21889.7757 -27299.9107 309.3355 -49189.6863 -27128.7193 310.4091 138.2182 151.5804 309777.2368 2.1259 3.1085 PRESSURE: 45943500 -120.92 94.1302 -171.826 94.1302 135.189 -276.941 -171.826 -276.941 1002.35 GPRESSURE: 45943500 -109.667 -9.26193 -111.202 11.9473 22.7652 -42.0295 -173.692 -329.881 1113.85 PRESSAVG: 45943500 -44.1966 -7.96642 42.8139 -7.96642 30.4422 -30.1985 42.8139 -30.1985 36.486 GPRESSAVG: 45943500 -44.9526 -6.45013 43.6179 -8.6741 29.502 -32.2861 43.3358 -29.3671 36.5569 TIMING: 45943500 CPU: 42823.6, 0.00891933/step Wall: 42823.6, 0.00891933/step, 10.0503 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45943500 1884.8337 10324.7431 6872.3435 81.3407 -67783.0659 -472.5775 0.0000 0.0000 21952.1365 -27140.2460 310.2167 -49092.3825 -26976.7591 309.9520 338.8743 342.3167 312209.4906 7.5772 7.0354 PRESSURE: 45944000 -465.041 -75.9702 122.657 -75.9702 154.462 -145.73 122.657 -145.73 673.016 GPRESSURE: 45944000 -264.223 47.9051 76.8816 102.079 183.801 -223.423 32.8618 -96.5119 513.169 PRESSAVG: 45944000 -75.3937 -60.007 16.8998 -60.007 50.5941 5.42752 16.8998 5.42752 -12.2763 GPRESSAVG: 45944000 -76.0656 -58.9684 16.9536 -60.0668 50.5539 4.86838 17.9878 4.79061 -11.4137 TIMING: 45944000 CPU: 42828.1, 0.00894822/step Wall: 42828.1, 0.00894822/step, 10.0817 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45944000 1892.8713 10254.0695 6921.7815 83.0715 -67510.4416 -656.4533 0.0000 0.0000 22127.8550 -26887.2462 312.6999 -49015.1012 -26709.3866 311.4609 120.8122 144.2492 311116.1073 -12.3586 -12.3085 PRESSURE: 45944500 -535.851 -385.106 30.4824 -385.106 -322.035 409.553 30.4824 409.553 112.385 GPRESSURE: 45944500 -405.509 -261.589 4.89456 -587.793 -424.5 335.152 173.761 401.279 183.146 PRESSAVG: 45944500 -25.4203 -26.9042 11.7961 -26.9042 21.2063 3.0643 11.7961 3.0643 15.8608 GPRESSAVG: 45944500 -26.4275 -27.3069 11.5948 -26.7827 19.5761 1.87651 12.9067 2.37841 15.9148 TIMING: 45944500 CPU: 42832.5, 0.00891222/step Wall: 42832.5, 0.00891221/step, 10.0399 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45944500 1834.6242 10470.5656 6861.0237 84.5453 -67404.4657 -909.4076 0.0000 0.0000 21970.8226 -27092.2919 310.4808 -49063.1145 -26928.9213 311.5831 -248.5003 -215.6207 311770.3697 3.8822 3.0212 LDB: ============= START OF LOAD BALANCING ============== 42834.5 LDB: ============== END OF LOAD BALANCING =============== 42834.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42834.5 LDB: ============= START OF LOAD BALANCING ============== 42834.8 LDB: Largest compute 280 load 0.036307 is 12.1% of average load 0.301162 LDB: Average compute 0.011338 is 3.8% of average load 0.301162 LDB: TIME 42834.8 LOAD: AVG 0.301162 MAX 0.317651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42834.8 LOAD: AVG 0.301162 MAX 0.317651 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42834.8 LOAD: AVG 0.301162 MAX 0.317651 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42834.8 LDB: =============== DONE WITH MIGRATION ================ 42834.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45945000 WRITING COORDINATES TO RESTART FILE AT STEP 45945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45945000 -431.711 -162.624 5.77153 -162.624 199.14 177.553 5.77153 177.553 266.496 GPRESSURE: 45945000 -443.889 -119.65 -12.6171 -69.9271 353.973 287.07 112.934 232.482 165.3 PRESSAVG: 45945000 8.09139 -34.0596 36.232 -34.0596 50.0921 15.0757 36.232 15.0757 15.6241 GPRESSAVG: 45945000 10.0264 -33.7308 37.0181 -33.7709 50.9915 14.1875 34.9193 13.7988 17.6391 TIMING: 45945000 CPU: 42837, 0.00899619/step Wall: 42837, 0.00899619/step, 10.1332 hours remaining, 3762.855469 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: 45945000 1853.1000 10285.5489 6930.1839 78.1389 -67429.9193 -721.4574 0.0000 0.0000 21787.6849 -27216.7201 307.8928 -49004.4051 -27044.6666 310.6587 11.3081 25.1277 311568.7310 24.6025 26.2190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45945000 PRESSURE: 45945500 -124.308 54.2348 -111.961 54.2348 -260.757 115.591 -111.961 115.591 -77.6595 GPRESSURE: 45945500 -69.6067 56.3201 -79.3768 -73.6149 -193.494 39.2648 -101.987 129.348 -75.6128 PRESSAVG: 45945500 -33.8582 -82.3044 -27.99 -82.3044 12.1551 33.2239 -27.99 33.2239 30.552 GPRESSAVG: 45945500 -31.2887 -82.5686 -25.3348 -80.5234 13.2667 32.847 -26.5127 34.4212 29.1038 TIMING: 45945500 CPU: 42841.5, 0.00889713/step Wall: 42841.5, 0.00889713/step, 10.0204 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45945500 1915.8349 10288.2907 6873.7931 88.4437 -67631.8519 -595.5946 0.0000 0.0000 22014.8054 -27046.2788 311.1023 -49061.0843 -26873.1601 310.5690 -154.2415 -112.9044 311552.2416 2.9496 3.6939 PRESSURE: 45946000 101.868 -127.642 -415.699 -127.642 71.3966 151.72 -415.699 151.72 737.269 GPRESSURE: 45946000 82.955 -272.515 -448.439 -86.5081 320.695 178.676 -471.815 -180.091 702.994 PRESSAVG: 45946000 21.5192 -41.3442 -26.6649 -41.3442 -35.5149 16.21 -26.6649 16.21 22.4407 GPRESSAVG: 45946000 18.2323 -40.5753 -25.8853 -42.0352 -37.5942 16.5103 -27.9863 16.0176 23.4587 TIMING: 45946000 CPU: 42845.9, 0.00890276/step Wall: 42845.9, 0.00890276/step, 10.0255 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45946000 1889.8970 10522.6429 6845.3436 70.0684 -67559.8392 -624.8262 0.0000 0.0000 21980.4780 -26876.2355 310.6172 -48856.7135 -26691.7555 311.1014 303.5113 368.8812 312026.5057 2.8150 1.3656 LDB: ============= START OF LOAD BALANCING ============== 42848.8 LDB: ============== END OF LOAD BALANCING =============== 42848.8 LDB: =============== DONE WITH MIGRATION ================ 42848.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42849.1 LDB: Largest compute 136 load 0.038221 is 12.7% of average load 0.300045 LDB: Average compute 0.011309 is 3.8% of average load 0.300045 LDB: TIME 42849.1 LOAD: AVG 0.300045 MAX 0.319424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42849.1 LOAD: AVG 0.300045 MAX 0.319424 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42849.1 LOAD: AVG 0.300045 MAX 0.317739 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42849.1 LDB: =============== DONE WITH MIGRATION ================ 42849.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45946500 -591.369 135.702 43.9487 135.702 213.757 -200.969 43.9487 -200.969 220.77 GPRESSURE: 45946500 -540.45 156.755 -40.567 68.5457 128.29 -215.17 -79.0472 -195.385 267.334 PRESSAVG: 45946500 -55.2928 -29.7266 -27.6241 -29.7266 85.6356 -42.4353 -27.6241 -42.4353 5.09245 GPRESSAVG: 45946500 -55.5617 -28.9544 -28.1304 -31.1843 84.9867 -44.3937 -27.9072 -44.4058 4.70229 TIMING: 45946500 CPU: 42850.4, 0.00897386/step Wall: 42850.4, 0.00897386/step, 10.1043 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45946500 1840.6601 10347.2526 6813.6278 74.4051 -67726.4563 -674.2818 0.0000 0.0000 22072.4141 -27252.3782 311.9164 -49324.7924 -27079.6975 310.6369 -52.2809 -48.2751 312324.2021 11.8118 11.3758 PRESSURE: 45947000 452.071 -79.3922 423.646 -79.3922 317.731 -396.235 423.646 -396.235 -433.47 GPRESSURE: 45947000 350.829 -117.26 417.814 -127.818 202.367 -337.527 350.815 -266.744 -161.354 PRESSAVG: 45947000 -86.2856 -1.63855 -76.4221 -1.63855 75.5816 -85.8819 -76.4221 -85.8819 -6.7341 GPRESSAVG: 45947000 -86.6507 -1.42719 -75.4395 0.125238 75.8855 -88.4638 -73.2716 -87.1236 -7.72104 TIMING: 45947000 CPU: 42854.8, 0.00882311/step Wall: 42854.8, 0.00882311/step, 9.93335 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45947000 1883.8925 10276.6803 6883.9276 81.6608 -67888.9701 -575.8242 0.0000 0.0000 22028.4171 -27310.2159 311.2947 -49338.6330 -27132.3387 308.6839 112.1109 130.6139 312048.2897 -5.8127 -6.1621 PRESSURE: 45947500 53.3085 -47.9153 -25.4713 -47.9153 736.746 216.363 -25.4713 216.363 356.523 GPRESSURE: 45947500 161.339 -321.854 -46.8402 -176.785 890.169 209.346 2.79531 378.772 168.419 PRESSAVG: 45947500 -14.7386 -55.9605 -24.145 -55.9605 39.6797 -11.5149 -24.145 -11.5149 -17.9161 GPRESSAVG: 45947500 -16.5993 -55.0351 -23.5861 -56.1586 39.0186 -8.91359 -24.711 -11.6152 -19.3688 TIMING: 45947500 CPU: 42859.2, 0.00884299/step Wall: 42859.2, 0.00884299/step, 9.95451 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45947500 1872.3670 10396.0661 6830.3082 86.1275 -68057.3971 -447.7646 0.0000 0.0000 21847.0387 -27473.2543 308.7315 -49320.2930 -27309.0009 308.6300 382.1925 406.6424 311921.7562 2.3417 1.0168 LDB: ============= START OF LOAD BALANCING ============== 42863 LDB: ============== END OF LOAD BALANCING =============== 42863 LDB: =============== DONE WITH MIGRATION ================ 42863 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42863.3 LDB: Largest compute 280 load 0.039382 is 13.1% of average load 0.301115 LDB: Average compute 0.011365 is 3.8% of average load 0.301115 LDB: TIME 42863.3 LOAD: AVG 0.301115 MAX 0.325303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42863.3 LOAD: AVG 0.301115 MAX 0.325303 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42863.3 LOAD: AVG 0.301115 MAX 0.319045 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42863.3 LDB: =============== DONE WITH MIGRATION ================ 42863.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45948000 -134.133 28.732 -344.121 28.732 295.197 -72.1128 -344.121 -72.1128 -145.551 GPRESSURE: 45948000 -72.184 43.3194 -272.455 -141.984 296.001 -157.522 -310.145 -260.632 -174.452 PRESSAVG: 45948000 -24.399 -16.6143 -67.8835 -16.6143 45.7772 -4.90188 -67.8835 -4.90188 9.138 GPRESSAVG: 45948000 -24.9918 -15.6708 -67.9066 -15.1683 45.4474 -6.98937 -66.7638 -3.54161 7.34887 TIMING: 45948000 CPU: 42863.7, 0.00890877/step Wall: 42863.7, 0.00890877/step, 10.0273 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45948000 1820.4172 10288.1233 6867.3307 81.1325 -67717.5184 -599.6280 0.0000 0.0000 21871.1803 -27388.9624 309.0727 -49260.1427 -27216.9594 308.8729 5.1711 16.4550 312801.1086 10.1721 9.2681 PRESSURE: 45948500 -200.169 -108.621 -189.745 -108.621 297.778 -86.4462 -189.745 -86.4462 54.1386 GPRESSURE: 45948500 118.344 -178.931 -227.873 -154.154 67.1639 20.7618 -119.046 -67.7351 -5.61442 PRESSAVG: 45948500 -20.2151 10.3971 -26.4878 10.3971 53.2106 -5.56344 -26.4878 -5.56344 11.2395 GPRESSAVG: 45948500 -19.8045 11.5654 -26.4619 11.1395 54.1026 -4.90153 -26.3498 -3.85407 10.6854 TIMING: 45948500 CPU: 42868.1, 0.00891724/step Wall: 42868.1, 0.00891724/step, 10.0356 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45948500 1900.1350 10497.0226 6892.1882 87.3596 -67857.9582 -570.0325 0.0000 0.0000 21876.2314 -27175.0539 309.1441 -49051.2853 -27002.5209 309.0577 50.5827 59.9646 311234.0450 14.7450 14.9945 PRESSURE: 45949000 613.641 414.519 -97.8426 414.519 117.171 161.055 -97.8426 161.055 710.187 GPRESSURE: 45949000 704.208 226.06 -232.049 381.608 75.4301 240.416 52.5645 212.836 614.359 PRESSAVG: 45949000 84.0286 -46.0217 -52.9559 -46.0217 -24.0352 -53.7646 -52.9559 -53.7646 3.8608 GPRESSAVG: 45949000 83.2801 -45.0247 -53.5232 -48.4263 -24.671 -53.2001 -52.7032 -53.6647 2.50479 TIMING: 45949000 CPU: 42872.6, 0.00893695/step Wall: 42872.6, 0.00893695/step, 10.0566 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45949000 1819.8091 10327.6581 6846.6055 92.4388 -67931.6356 -385.3138 0.0000 0.0000 21944.3897 -27286.0483 310.1073 -49230.4379 -27110.9122 309.8817 480.3327 464.6657 311886.1926 21.2847 20.3713 LDB: ============= START OF LOAD BALANCING ============== 42877.2 LDB: ============== END OF LOAD BALANCING =============== 42877.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42877.2 LDB: ============= START OF LOAD BALANCING ============== 42877.6 LDB: Largest compute 96 load 0.040471 is 13.4% of average load 0.300955 LDB: Average compute 0.011350 is 3.8% of average load 0.300955 LDB: TIME 42877.6 LOAD: AVG 0.300955 MAX 0.335054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42877.6 LOAD: AVG 0.300955 MAX 0.335054 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42877.6 LOAD: AVG 0.300955 MAX 0.318728 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42877.6 LDB: =============== DONE WITH MIGRATION ================ 42877.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45949500 -180.846 152.385 24.1547 152.385 -152.245 352.385 24.1547 352.385 -183.921 GPRESSURE: 45949500 -27.3004 332.886 -121.997 282.855 -242.784 254.523 -145.724 275.656 -163.414 PRESSAVG: 45949500 -26.9607 6.16056 -8.20818 6.16056 31.4371 -50.8261 -8.20818 -50.8261 -27.5006 GPRESSAVG: 45949500 -25.8335 7.25478 -9.8465 7.53791 29.6912 -48.1169 -8.98142 -53.1583 -26.8691 TIMING: 45949500 CPU: 42877.1, 0.00896441/step Wall: 42877.1, 0.00896441/step, 10.0862 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45949500 1863.2940 10251.4741 6914.7119 84.2943 -67685.3615 -655.0506 0.0000 0.0000 21765.4550 -27461.1827 307.5786 -49226.6377 -27289.7866 309.2146 -172.3376 -144.4997 312292.7452 -7.6747 -7.6705 WRITING COORDINATES TO DCD FILE AT STEP 45950000 WRITING COORDINATES TO RESTART FILE AT STEP 45950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45950000 210.292 56.3235 -35.9242 56.3235 186.395 130.864 -35.9242 130.864 -267.601 GPRESSURE: 45950000 399.773 92.2209 -51.5126 77.8285 226.333 294.806 -108.585 122.87 -398.965 PRESSAVG: 45950000 74.7078 -46.9276 2.3347 -46.9276 -33.2895 -65.5948 2.3347 -65.5948 5.39847 GPRESSAVG: 45950000 76.4824 -47.546 2.40321 -48.6853 -34.3281 -64.4648 4.69785 -63.9493 5.71848 TIMING: 45950000 CPU: 42881.6, 0.00894512/step Wall: 42881.6, 0.00894512/step, 10.0633 hours remaining, 3762.855469 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: 45950000 1821.5122 10357.4306 6898.5162 92.8091 -67680.3587 -425.4034 0.0000 0.0000 21836.8292 -27098.6648 308.5873 -48935.4940 -26925.5071 310.4018 43.0287 75.7139 313761.0465 15.6056 15.9576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45950000 PRESSURE: 45950500 315.309 259.491 331.229 259.491 -370.879 429.998 331.229 429.998 -636.512 GPRESSURE: 45950500 340.83 94.4828 215.675 118.164 -313.956 322.183 279.112 462.556 -646.425 PRESSAVG: 45950500 33.6221 -13.4624 -10.5775 -13.4624 -25.6983 -31.5232 -10.5775 -31.5232 -19.5529 GPRESSAVG: 45950500 30.8566 -14.223 -10.8573 -13.9361 -25.0972 -30.2943 -12.3738 -30.436 -18.4595 TIMING: 45950500 CPU: 42886, 0.00893475/step Wall: 42886, 0.00893475/step, 10.0504 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45950500 1908.8506 10356.8094 6865.4582 97.0382 -67703.8048 -704.3205 0.0000 0.0000 21987.9719 -27191.9971 310.7231 -49179.9690 -27025.3889 309.9413 -230.6938 -206.5170 312803.3250 -3.8764 -4.2334 LDB: ============= START OF LOAD BALANCING ============== 42891.6 LDB: ============== END OF LOAD BALANCING =============== 42891.6 LDB: =============== DONE WITH MIGRATION ================ 42891.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42891.9 LDB: Largest compute 96 load 0.038275 is 12.7% of average load 0.301183 LDB: Average compute 0.011320 is 3.8% of average load 0.301183 LDB: TIME 42891.9 LOAD: AVG 0.301183 MAX 0.323065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42891.9 LOAD: AVG 0.301183 MAX 0.323065 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42891.9 LOAD: AVG 0.301183 MAX 0.318803 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42891.9 LDB: =============== DONE WITH MIGRATION ================ 42891.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45951000 -206.718 -53.4421 251.136 -53.4421 -307.059 153.324 251.136 153.324 -148.167 GPRESSURE: 45951000 -417.509 -24.4747 305.784 -151.14 -54.365 257.766 186.033 109.735 -158.492 PRESSAVG: 45951000 -50.1694 7.22671 -0.52996 7.22671 10.5486 11.2075 -0.52996 11.2075 -11.7452 GPRESSAVG: 45951000 -51.7595 6.05021 -3.26583 6.48854 11.538 11.357 -0.364178 13.3953 -11.8763 TIMING: 45951000 CPU: 42890.5, 0.00895199/step Wall: 42890.5, 0.00895199/step, 10.0685 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45951000 1898.7969 10434.0073 6870.5799 89.9806 -67766.2813 -604.8975 0.0000 0.0000 22069.8042 -27008.0099 311.8795 -49077.8141 -26832.9809 311.2082 -220.6481 -210.1219 311310.2314 -17.1220 -17.3660 PRESSURE: 45951500 -252.202 -146.642 -272.409 -146.642 502.542 65.8833 -272.409 65.8833 14.1577 GPRESSURE: 45951500 -230.416 145.994 -272.898 -59.0763 526.638 -53.6649 -157.77 135.877 27.5688 PRESSAVG: 45951500 -49.331 -14.1974 -35.608 -14.1974 39.1878 -22.7883 -35.608 -22.7883 5.42695 GPRESSAVG: 45951500 -48.0323 -13.3447 -33.6433 -13.716 38.5115 -24.4799 -35.6328 -22.5053 3.99716 TIMING: 45951500 CPU: 42894.9, 0.00887008/step Wall: 42894.9, 0.00887007/step, 9.97514 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45951500 1831.5512 10357.9974 6893.8335 85.5405 -67592.6034 -749.5030 0.0000 0.0000 22035.9304 -27137.2535 311.4009 -49173.1839 -26961.9107 310.5891 88.1661 107.9301 310991.8711 -1.5721 -1.8412 PRESSURE: 45952000 -228.255 -41.4672 -94.0314 -41.4672 -35.6876 -141.345 -94.0314 -141.345 513.912 GPRESSURE: 45952000 -150.425 32.547 22.3461 44.4918 38.6326 -248.571 18.9291 -170.661 419.185 PRESSAVG: 45952000 -35.2602 -55.877 -40.3517 -55.877 16.5683 -68.3537 -40.3517 -68.3537 -8.88118 GPRESSAVG: 45952000 -35.9503 -58.6258 -41.8415 -53.8499 17.6005 -66.9979 -41.5791 -70.1631 -8.61611 TIMING: 45952000 CPU: 42899.4, 0.00886596/step Wall: 42899.4, 0.00886596/step, 9.96928 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45952000 1805.9414 10372.4839 6863.0366 85.2021 -67808.5596 -424.8714 0.0000 0.0000 22069.0121 -27037.7550 311.8684 -49106.7671 -26864.2248 310.5783 83.3231 102.4642 311010.6286 -9.1910 -8.9887 PRESSURE: 45952500 71.2314 -174.898 -65.8459 -174.898 667.628 -307.441 -65.8459 -307.441 113.025 GPRESSURE: 45952500 74.7912 -371.594 5.08907 -24.5465 694.43 -235.324 -292.324 -195.927 168.928 PRESSAVG: 45952500 -14.2999 -76.4015 7.20467 -76.4015 -27.4019 -27.0933 7.20467 -27.0933 9.80552 GPRESSAVG: 45952500 -12.6559 -75.3193 7.24521 -79.3345 -27.7485 -24.594 8.54691 -27.5373 9.17141 TIMING: 45952500 CPU: 42903.8, 0.00883061/step Wall: 42903.8, 0.00883061/step, 9.9283 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45952500 1826.2840 10344.4151 6834.1516 77.4207 -67620.6886 -570.6241 0.0000 0.0000 21904.6097 -27204.4315 309.5451 -49109.0412 -27028.5471 311.2236 283.9614 312.7165 309577.5563 -10.6321 -10.4110 LDB: ============= START OF LOAD BALANCING ============== 42905.7 LDB: ============== END OF LOAD BALANCING =============== 42905.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42905.7 LDB: ============= START OF LOAD BALANCING ============== 42906.1 LDB: Largest compute 96 load 0.042274 is 14.0% of average load 0.301837 LDB: Average compute 0.011378 is 3.8% of average load 0.301837 LDB: TIME 42906.1 LOAD: AVG 0.301837 MAX 0.33286 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42906.1 LOAD: AVG 0.301837 MAX 0.33286 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42906.1 LOAD: AVG 0.301837 MAX 0.319697 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42906.1 LDB: =============== DONE WITH MIGRATION ================ 42906.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45953000 -433.399 68.9526 -83.718 68.9526 -153.236 -18.4273 -83.718 -18.4273 -589.994 GPRESSURE: 45953000 -472.184 111.592 -290.3 273.881 -142.966 121.916 -198.453 -61.3816 -482.158 PRESSAVG: 45953000 -8.66565 -7.96606 -17.6862 -7.96606 8.46825 -43.2753 -17.6862 -43.2753 -19.6799 GPRESSAVG: 45953000 -9.81227 -9.8784 -17.6408 -6.75001 7.89285 -43.9903 -18.9825 -43.7953 -19.1296 TIMING: 45953000 CPU: 42908.3, 0.00898504/step Wall: 42908.3, 0.00898504/step, 10.1007 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45953000 1798.4150 10280.3723 6816.6119 73.0675 -67342.4197 -909.8620 0.0000 0.0000 22036.3641 -27247.4509 311.4070 -49283.8149 -27059.8577 310.3842 -392.2095 -365.7695 311763.5032 -6.6258 -7.0164 PRESSURE: 45953500 172.632 111.642 -321.847 111.642 542.147 -419.049 -321.847 -419.049 89.2066 GPRESSURE: 45953500 268.682 -167.74 -268.914 277.129 429.516 -222.123 -94.4766 -413.095 127.665 PRESSAVG: 45953500 17.2074 -25.5309 15.0932 -25.5309 53.6245 -51.6982 15.0932 -51.6982 -2.5382 GPRESSAVG: 45953500 18.8693 -26.184 17.0974 -26.5906 50.9919 -52.8075 15.016 -52.0896 -3.50103 TIMING: 45953500 CPU: 42912.8, 0.00896726/step Wall: 42912.8, 0.00896726/step, 10.0794 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45953500 1865.0390 10399.0862 6823.0696 76.8965 -67964.1618 -478.8056 0.0000 0.0000 22052.2201 -27226.6560 311.6311 -49278.8760 -27051.7076 310.4266 267.9953 275.2876 310110.5374 22.7646 22.1201 PRESSURE: 45954000 257.642 -54.8685 -382.417 -54.8685 -106.183 125.68 -382.417 125.68 831.227 GPRESSURE: 45954000 362.132 -181.452 -399.196 86.8071 -48.2036 141.514 -126.028 274.838 719.882 PRESSAVG: 45954000 -49.2156 2.70593 -77.4999 2.70593 62.9417 -35.2242 -77.4999 -35.2242 -9.0456 GPRESSAVG: 45954000 -47.4589 4.79146 -76.4558 2.22511 63.1856 -34.1626 -79.8016 -38.0587 -8.24883 TIMING: 45954000 CPU: 42917.2, 0.00890919/step Wall: 42917.2, 0.00890919/step, 10.0129 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45954000 1914.2781 10193.6331 6800.2566 95.5474 -67903.3213 -543.3409 0.0000 0.0000 21941.4268 -27501.5201 310.0654 -49442.9469 -27328.1088 310.1627 327.5619 344.6034 311176.9038 1.5601 2.4926 LDB: ============= START OF LOAD BALANCING ============== 42920.1 LDB: ============== END OF LOAD BALANCING =============== 42920.1 LDB: =============== DONE WITH MIGRATION ================ 42920.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42920.4 LDB: Largest compute 96 load 0.038718 is 12.8% of average load 0.302096 LDB: Average compute 0.011368 is 3.8% of average load 0.302096 LDB: TIME 42920.4 LOAD: AVG 0.302096 MAX 0.323643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42920.4 LOAD: AVG 0.302096 MAX 0.323643 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42920.4 LOAD: AVG 0.302096 MAX 0.320129 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42920.4 LDB: =============== DONE WITH MIGRATION ================ 42920.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45954500 249.403 -11.1634 100.681 -11.1634 178.601 157.768 100.681 157.768 649.453 GPRESSURE: 45954500 349.374 39.8341 88.5226 -30.7854 198.234 276.82 93.4545 281.771 589.617 PRESSAVG: 45954500 -24.2666 17.8702 -32.4395 17.8702 49.6539 -10.9159 -32.4395 -10.9159 -1.34623 GPRESSAVG: 45954500 -24.9365 17.2649 -33.3722 16.9613 47.5917 -10.3809 -32.0241 -8.90939 -1.07104 TIMING: 45954500 CPU: 42921.7, 0.00899055/step Wall: 42921.7, 0.00899055/step, 10.1031 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45954500 1845.3534 10395.6407 6825.7123 78.5775 -67790.0190 -564.1224 0.0000 0.0000 22082.4226 -27126.4349 312.0579 -49208.8575 -26946.6209 310.3278 359.1519 379.0750 311695.3828 8.0137 7.1947 WRITING COORDINATES TO DCD FILE AT STEP 45955000 WRITING COORDINATES TO RESTART FILE AT STEP 45955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45955000 288.614 253.143 251.58 253.143 64.0798 477.926 251.58 477.926 -577.966 GPRESSURE: 45955000 356.707 333.73 248.372 391.925 153.13 342.809 283.908 374.532 -573.963 PRESSAVG: 45955000 10.7905 11.68 -17.1868 11.68 50.3347 44.8506 -17.1868 44.8506 -0.270738 GPRESSAVG: 45955000 10.6645 11.1235 -17.2983 10.1814 48.2219 44.3291 -16.0616 42.5648 2.89552 TIMING: 45955000 CPU: 42926.2, 0.00895724/step Wall: 42926.2, 0.00895724/step, 10.0645 hours remaining, 3762.855469 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: 45955000 1883.5306 10454.1811 6858.1030 84.7513 -67616.1102 -779.0354 0.0000 0.0000 21792.0386 -27322.5409 307.9543 -49114.5795 -27161.5618 311.2717 -75.0905 -21.3754 310385.4318 20.2848 20.5940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45955000 PRESSURE: 45955500 305.247 81.6168 254.16 81.6168 290.085 411.223 254.16 411.223 232.181 GPRESSURE: 45955500 354.484 131.477 250.355 -55.8758 295.394 474.078 185.565 466.976 165.335 PRESSAVG: 45955500 34.3301 29.1155 0.254849 29.1155 -3.28161 29.3499 0.254849 29.3499 1.59505 GPRESSAVG: 45955500 34.6991 29.011 -0.0352754 28.5115 -3.74622 27.8463 -1.41322 29.5726 0.378708 TIMING: 45955500 CPU: 42930.7, 0.00893758/step Wall: 42930.7, 0.00893757/step, 10.0411 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45955500 1844.4331 10439.0694 6820.3442 87.8013 -67738.8139 -545.3026 0.0000 0.0000 22056.9117 -27035.5568 311.6974 -49092.4685 -26859.0706 310.7148 275.8377 271.7379 311720.4997 10.8812 10.4439 LDB: ============= START OF LOAD BALANCING ============== 42934.4 LDB: ============== END OF LOAD BALANCING =============== 42934.4 LDB: =============== DONE WITH MIGRATION ================ 42934.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42934.8 LDB: Largest compute 280 load 0.038663 is 12.8% of average load 0.302468 LDB: Average compute 0.011371 is 3.8% of average load 0.302468 LDB: TIME 42934.8 LOAD: AVG 0.302468 MAX 0.326835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42934.8 LOAD: AVG 0.302468 MAX 0.326835 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42934.8 LOAD: AVG 0.302468 MAX 0.320422 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42934.8 LDB: =============== DONE WITH MIGRATION ================ 42934.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45956000 -408.085 -119.486 185.68 -119.486 -21.8534 110.24 185.68 110.24 -184.274 GPRESSURE: 45956000 -199.822 -9.01161 234.746 -70.9363 -35.8213 177.504 -19.7722 141.01 -411.72 PRESSAVG: 45956000 25.5904 1.49013 25.9939 1.49013 -8.23675 -6.47578 25.9939 -6.47578 17.0946 GPRESSAVG: 45956000 27.56 4.48884 29.4983 3.0946 -7.42726 -5.56535 25.3149 -3.1685 15.7474 TIMING: 45956000 CPU: 42935.2, 0.00899525/step Wall: 42935.2, 0.00899525/step, 10.1047 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45956000 1860.0360 10334.3154 6827.7805 84.4478 -67465.7993 -724.9789 0.0000 0.0000 22055.1879 -27029.0106 311.6730 -49084.1986 -26862.4103 310.3422 -204.7373 -215.7879 311215.0846 11.4828 11.9600 PRESSURE: 45956500 -231.387 -250.995 20.0443 -250.995 116.778 142.039 20.0443 142.039 79.7237 GPRESSURE: 45956500 -193.944 -170.917 101.368 -169.477 140.776 216.02 -248.801 154.935 68.3736 PRESSAVG: 45956500 -11.5915 -29.4989 -1.37478 -29.4989 -5.28719 -12.2676 -1.37478 -12.2676 10.66 GPRESSAVG: 45956500 -11.9377 -29.5309 -3.58393 -30.9526 -5.49556 -12.2082 -0.0868642 -13.8961 11.0253 TIMING: 45956500 CPU: 42939.7, 0.00898408/step Wall: 42939.7, 0.00898408/step, 10.0909 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45956500 1863.0496 10297.5841 6877.6949 87.0097 -67749.1461 -557.6129 0.0000 0.0000 21965.9742 -27215.4464 310.4123 -49181.4207 -27042.4697 310.0864 -11.6285 5.0684 310976.1331 -2.0729 -2.1360 PRESSURE: 45957000 -158.304 -248.859 -34.345 -248.859 -189.757 183.213 -34.345 183.213 -314.407 GPRESSURE: 45957000 -275.991 -244.832 -137.654 -377.327 -71.0974 125.545 5.57447 111.096 -236.286 PRESSAVG: 45957000 -21.5957 -21.2229 -49.3396 -21.2229 60.0518 22.9579 -49.3396 22.9579 -1.20661 GPRESSAVG: 45957000 -21.9748 -20.7905 -48.0535 -20.1272 60.048 24.7194 -49.8038 23.7559 -1.76307 TIMING: 45957000 CPU: 42944.1, 0.00892772/step Wall: 42944.1, 0.00892772/step, 10.0263 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45957000 1867.0768 10357.7267 6908.8729 73.4646 -67831.4677 -512.7297 0.0000 0.0000 21981.0033 -27156.0532 310.6247 -49137.0565 -26975.8193 309.9088 -220.8226 -194.4580 310006.5965 12.4165 12.1034 LDB: ============= START OF LOAD BALANCING ============== 42948.7 LDB: ============== END OF LOAD BALANCING =============== 42948.7 LDB: =============== DONE WITH MIGRATION ================ 42948.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42949.1 LDB: Largest compute 280 load 0.037959 is 12.6% of average load 0.301933 LDB: Average compute 0.011382 is 3.8% of average load 0.301933 LDB: TIME 42949.1 LOAD: AVG 0.301933 MAX 0.32282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42949.1 LOAD: AVG 0.301933 MAX 0.32282 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42949.1 LOAD: AVG 0.301933 MAX 0.319943 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42949.1 LDB: =============== DONE WITH MIGRATION ================ 42949.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45957500 -194.562 -35.7796 -25.246 -35.7796 -512.669 -38.976 -25.246 -38.976 -219.983 GPRESSURE: 45957500 -253.627 -186.637 92.8812 -157.163 -325.153 -188.189 96.2494 -265.956 -272.45 PRESSAVG: 45957500 -65.858 16.812 -34.6241 16.812 43.424 -28.8326 -34.6241 -28.8326 29.9108 GPRESSAVG: 45957500 -64.6327 17.883 -33.2844 16.4617 41.1542 -28.9196 -32.8091 -27.7118 29.7451 TIMING: 45957500 CPU: 42948.6, 0.00895685/step Wall: 42948.6, 0.00895685/step, 10.0578 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45957500 1834.9631 10316.5471 6876.2200 79.6805 -67721.0312 -647.2265 0.0000 0.0000 21826.1722 -27434.6749 308.4367 -49260.8471 -27260.2703 309.1412 -309.0713 -283.7432 310489.2931 2.4923 2.0888 PRESSURE: 45958000 -665.223 -128.02 -52.6881 -128.02 129.473 -249.797 -52.6881 -249.797 -297.26 GPRESSURE: 45958000 -549.977 -146.021 -129.181 1.6968 -22.7155 -31.7217 98.2914 -87.2234 -141.003 PRESSAVG: 45958000 -28.9977 -38.5385 -21.6585 -38.5385 64.6466 21.8381 -21.6585 21.8381 14.6346 GPRESSAVG: 45958000 -27.8055 -37.8524 -21.0907 -39.8572 66.3261 22.4873 -20.1501 20.8275 13.5369 TIMING: 45958000 CPU: 42953.1, 0.00904292/step Wall: 42953.1, 0.00904293/step, 10.1532 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45958000 1860.2115 10433.8859 6893.0106 80.0933 -67725.5114 -670.1307 0.0000 0.0000 21971.0227 -27157.4179 310.4836 -49128.4406 -26993.0650 310.5322 -277.6698 -237.8984 311981.7234 16.7611 17.3525 PRESSURE: 45958500 -179.324 -199.709 -210.603 -199.709 -139.592 416.32 -210.603 416.32 178.142 GPRESSURE: 45958500 -10.8241 -289.322 -65.3183 -228.931 -173.802 271.982 -199.807 464.572 171.946 PRESSAVG: 45958500 -79.4856 -28.7332 -51.1063 -28.7332 29.2253 -39.813 -51.1063 -39.813 -9.81157 GPRESSAVG: 45958500 -80.8971 -26.744 -52.4286 -26.5807 31.2726 -40.5455 -48.9783 -40.7535 -8.68052 TIMING: 45958500 CPU: 42957.7, 0.00905622/step Wall: 42957.7, 0.00905622/step, 10.1669 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45958500 1923.8395 10371.8340 6857.2245 86.9216 -67550.0296 -617.2150 0.0000 0.0000 22054.8042 -26872.6208 311.6676 -48927.4250 -26706.4718 310.8273 -46.9243 -4.2267 311973.4005 -20.0240 -19.4350 LDB: ============= START OF LOAD BALANCING ============== 42963.2 LDB: ============== END OF LOAD BALANCING =============== 42963.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42963.2 LDB: ============= START OF LOAD BALANCING ============== 42963.5 LDB: Largest compute 2513 load 0.037374 is 12.4% of average load 0.300281 LDB: Average compute 0.011357 is 3.8% of average load 0.300281 LDB: TIME 42963.5 LOAD: AVG 0.300281 MAX 0.324979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42963.6 LOAD: AVG 0.300281 MAX 0.324979 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42963.6 LOAD: AVG 0.300281 MAX 0.317768 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42963.6 LDB: =============== DONE WITH MIGRATION ================ 42963.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45959000 -17.427 -348.232 -406.385 -348.232 267.289 -123.443 -406.385 -123.443 101.758 GPRESSURE: 45959000 86.9626 -330.697 -299.103 -302.5 227.805 -247.893 -274.567 -45.126 144.345 PRESSAVG: 45959000 -5.16664 -72.8104 3.58215 -72.8104 -12.6775 -17.7948 3.58215 -17.7948 -39.6852 GPRESSAVG: 45959000 -4.77967 -72.5237 1.04808 -73.976 -13.9116 -18.4953 2.70183 -18.392 -41.7931 TIMING: 45959000 CPU: 42962.2, 0.00900256/step Wall: 42962.2, 0.00900256/step, 10.1054 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45959000 1905.7707 10547.6025 6908.4526 87.0130 -67609.8104 -524.3464 0.0000 0.0000 21733.8910 -26951.4270 307.1326 -48685.3180 -26783.4125 311.5736 117.2065 153.0374 312033.4990 -19.1765 -20.1615 PRESSURE: 45959500 -208.151 149.22 -90.1744 149.22 -180.372 -619.751 -90.1744 -619.751 127.805 GPRESSURE: 45959500 -82.5316 43.4919 -94.1834 110.084 -143.033 -435.862 -121.536 -447.144 21.449 PRESSAVG: 45959500 -26.9754 -57.1785 -24.5933 -57.1785 2.62478 -55.9834 -24.5933 -55.9834 47.4132 GPRESSAVG: 45959500 -28.7035 -58.4545 -25.1872 -59.6774 0.134977 -53.0448 -24.6695 -55.7737 48.1755 TIMING: 45959500 CPU: 42966.7, 0.00905159/step Wall: 42966.7, 0.00905159/step, 10.1592 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45959500 1885.5664 10378.0814 6830.8729 86.2148 -67760.7517 -483.7231 0.0000 0.0000 21861.8901 -27201.8493 308.9414 -49063.7393 -27027.6052 310.1822 -86.9059 -68.0385 312700.4248 7.6875 6.5357 WRITING COORDINATES TO DCD FILE AT STEP 45960000 WRITING COORDINATES TO RESTART FILE AT STEP 45960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45960000 -192.347 -170.873 335.938 -170.873 168.02 4.94189 335.938 4.94189 -137.104 GPRESSURE: 45960000 -51.0628 -73.3768 354.328 -222.37 96.5965 -30.7324 245.549 81.4824 -208.02 PRESSAVG: 45960000 -25.3485 -61.5969 12.3298 -61.5969 -14.8778 -79.1921 12.3298 -79.1921 1.83536 GPRESSAVG: 45960000 -24.5725 -62.8396 13.9715 -61.2458 -15.8109 -78.5273 13.3851 -78.2186 1.2558 TIMING: 45960000 CPU: 42971.1, 0.0089423/step Wall: 42971.1, 0.0089423/step, 10.0353 hours remaining, 3762.855469 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: 45960000 1847.6813 10366.3486 6845.8237 88.7604 -67770.2753 -640.7805 0.0000 0.0000 22032.1471 -27230.2947 311.3474 -49262.4418 -27064.4550 310.8189 -53.8105 -54.1621 311471.5636 -12.7970 -13.0425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45960000 PRESSURE: 45960500 -187.865 -419.513 -290.558 -419.513 -317.671 343.117 -290.558 343.117 -142.013 GPRESSURE: 45960500 -242.998 -368.564 -128.255 -280.735 -378.85 443.044 -274.793 206.109 -30.2243 PRESSAVG: 45960500 0.293287 -70.6869 37.2788 -70.6869 -5.47638 -34.4578 37.2788 -34.4578 5.37277 GPRESSAVG: 45960500 -1.23433 -69.7892 37.4282 -68.8742 -6.37611 -32.7836 38.736 -35.888 6.74603 TIMING: 45960500 CPU: 42975.6, 0.00892966/step Wall: 42975.6, 0.00892966/step, 10.0198 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45960500 1893.8757 10334.6244 6838.1681 73.3217 -67924.3913 -624.3018 0.0000 0.0000 21974.2182 -27434.4851 310.5288 -49408.7033 -27261.4915 310.2261 -215.8498 -217.3573 311445.2946 0.0632 -0.2881 LDB: ============= START OF LOAD BALANCING ============== 42977.6 LDB: ============== END OF LOAD BALANCING =============== 42977.6 LDB: =============== DONE WITH MIGRATION ================ 42977.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42977.9 LDB: Largest compute 280 load 0.038766 is 12.9% of average load 0.300805 LDB: Average compute 0.011364 is 3.8% of average load 0.300805 LDB: TIME 42977.9 LOAD: AVG 0.300805 MAX 0.322246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42977.9 LOAD: AVG 0.300805 MAX 0.322246 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42977.9 LOAD: AVG 0.300805 MAX 0.318481 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42977.9 LDB: =============== DONE WITH MIGRATION ================ 42977.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45961000 -251.475 140.621 256.603 140.621 -0.812435 274.666 256.603 274.666 -831.13 GPRESSURE: 45961000 -234.709 139.072 246.594 110.916 -96.929 419.628 159.893 16.8389 -700.293 PRESSAVG: 45961000 28.5493 -70.6989 2.50778 -70.6989 10.0329 10.3329 2.50778 10.3329 -15.3114 GPRESSAVG: 45961000 27.8421 -69.6023 1.46602 -71.4396 12.9225 11.7419 0.331073 11.434 -16.9217 TIMING: 45961000 CPU: 42980.1, 0.00901178/step Wall: 42980.1, 0.00901178/step, 10.1107 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45961000 1824.6104 10409.0442 6905.9841 75.3943 -67645.1267 -900.5833 0.0000 0.0000 21764.3353 -27566.3418 307.5628 -49330.6770 -27392.4000 309.0641 -361.1392 -343.9771 311135.8715 7.7569 7.9476 PRESSURE: 45961500 317.596 -200.887 -41.2309 -200.887 105.486 73.0623 -41.2309 73.0623 5.80402 GPRESSURE: 45961500 348.199 -92.332 101.344 -304.414 132.445 71.2948 -21.4648 175.116 35.753 PRESSAVG: 45961500 10.3643 -36.2827 14.3912 -36.2827 -37.0846 28.8208 14.3912 28.8208 -9.28642 GPRESSAVG: 45961500 9.45355 -37.9727 13.4687 -35.4332 -36.5898 28.7062 15.4171 29.9804 -10.1648 TIMING: 45961500 CPU: 42984.6, 0.00899284/step Wall: 42984.6, 0.00899284/step, 10.0882 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45961500 1896.3472 10407.6763 6875.6030 82.6384 -67673.2167 -647.2242 0.0000 0.0000 21950.1812 -27107.9947 310.1891 -49058.1759 -26937.4748 309.4045 142.9620 172.1325 311714.4310 -12.0023 -12.4337 PRESSURE: 45962000 -208.63 -84.2083 1.67649 -84.2083 75.5316 288.282 1.67649 288.282 -131.132 GPRESSURE: 45962000 -149.733 -82.5106 -151.033 -11.8524 59.4203 251.33 8.65776 17.7626 -104.074 PRESSAVG: 45962000 -66.1455 -78.2931 58.5968 -78.2931 25.8275 39.0318 58.5968 39.0318 -25.941 GPRESSAVG: 45962000 -64.9361 -77.5511 58.7276 -79.1244 24.1031 39.3228 60.4282 40.9236 -25.6415 TIMING: 45962000 CPU: 42989.1, 0.00899908/step Wall: 42989.1, 0.00899908/step, 10.094 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45962000 1930.6446 10381.3097 6855.9128 87.7763 -67762.1389 -576.9742 0.0000 0.0000 21947.6897 -27135.7801 310.1539 -49083.4698 -26965.5260 310.1544 -88.0770 -64.7954 311149.8424 -22.0864 -22.1581 LDB: ============= START OF LOAD BALANCING ============== 42992 LDB: ============== END OF LOAD BALANCING =============== 42992 LDB: =============== DONE WITH MIGRATION ================ 42992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 42992.3 LDB: Largest compute 96 load 0.037860 is 12.5% of average load 0.302279 LDB: Average compute 0.011383 is 3.8% of average load 0.302279 LDB: TIME 42992.3 LOAD: AVG 0.302279 MAX 0.32568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 42992.3 LOAD: AVG 0.302279 MAX 0.32568 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 42992.3 LOAD: AVG 0.302279 MAX 0.320338 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 42992.3 LDB: =============== DONE WITH MIGRATION ================ 42992.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45962500 -380.758 -94.4984 -17.4795 -94.4984 -609.09 489.945 -17.4795 489.945 -517.576 GPRESSURE: 45962500 -651.212 24.4527 -38.3612 -108.337 -496.858 295.664 -40.1984 463.863 -321.789 PRESSAVG: 45962500 -44.7819 -11.9761 -60.0148 -11.9761 57.8855 9.71038 -60.0148 9.71038 -14.9012 GPRESSAVG: 45962500 -44.9604 -12.7944 -59.2581 -13.278 57.8389 9.23263 -62.0514 10.9145 -15.4037 TIMING: 45962500 CPU: 42993.6, 0.00901278/step Wall: 42993.6, 0.00901277/step, 10.1081 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45962500 1897.3645 10392.5733 6869.1683 91.2421 -67625.7362 -797.9318 0.0000 0.0000 22051.5284 -27121.7914 311.6213 -49173.3198 -26936.0991 311.3585 -502.4745 -489.9529 312104.2118 -0.5992 -0.8417 PRESSURE: 45963000 -236.516 -133.374 8.4273 -133.374 -533.829 327.89 8.4273 327.89 -357.53 GPRESSURE: 45963000 -137.037 -208.161 -184.743 -213.393 -527.042 474.126 204.177 206.101 -380.792 PRESSAVG: 45963000 -16.2906 30.1254 -56.4662 30.1254 -2.26803 -61.5624 -56.4662 -61.5624 -9.74106 GPRESSAVG: 45963000 -16.4342 29.8913 -59.0767 31.3393 -3.32178 -61.2444 -54.8812 -58.6313 -7.93609 TIMING: 45963000 CPU: 42998.1, 0.0090299/step Wall: 42998.1, 0.0090299/step, 10.126 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45963000 1872.7763 10361.6777 6832.5657 97.2813 -67605.0806 -577.2479 0.0000 0.0000 22076.2419 -26941.7856 311.9705 -49018.0275 -26776.4245 311.0075 -375.9583 -348.2900 313741.3263 -9.4332 -9.2307 PRESSURE: 45963500 -657.498 -8.04529 -4.74322 -8.04529 -609.686 319.43 -4.74322 319.43 -387.022 GPRESSURE: 45963500 -801.977 131.747 -35.2425 -35.109 -491.898 216.39 -98.3938 267.974 -306.893 PRESSAVG: 45963500 4.35158 8.0592 -36.8148 8.0592 6.34057 0.232298 -36.8148 0.232298 -18.8132 GPRESSAVG: 45963500 1.24016 7.86737 -36.9609 10.0862 8.04229 1.55927 -39.185 0.0821284 -20.0862 TIMING: 45963500 CPU: 43002.6, 0.00896488/step Wall: 43002.6, 0.00896488/step, 10.0519 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45963500 1892.1229 10221.5260 6875.6474 72.7380 -67790.1317 -695.6032 0.0000 0.0000 22083.9948 -27339.7058 312.0801 -49423.7007 -27160.7015 310.6409 -551.4020 -533.5894 312367.0834 -2.7070 -3.6012 LDB: ============= START OF LOAD BALANCING ============== 43006.4 LDB: ============== END OF LOAD BALANCING =============== 43006.4 LDB: =============== DONE WITH MIGRATION ================ 43006.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43006.7 LDB: Largest compute 2511 load 0.038908 is 13.0% of average load 0.300383 LDB: Average compute 0.011329 is 3.8% of average load 0.300383 LDB: TIME 43006.7 LOAD: AVG 0.300383 MAX 0.325077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43006.7 LOAD: AVG 0.300383 MAX 0.325077 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43006.7 LOAD: AVG 0.300383 MAX 0.318092 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43006.8 LDB: =============== DONE WITH MIGRATION ================ 43006.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 45964000 82.0756 -89.0611 141.027 -89.0611 -429.523 103.774 141.027 103.774 160.735 GPRESSURE: 45964000 151.477 -69.2869 92.451 103.328 -336.972 46.1324 71.0887 129.548 105.517 PRESSAVG: 45964000 -32.6818 -21.3111 -36.3498 -21.3111 65.4533 -70.613 -36.3498 -70.613 -4.12171 GPRESSAVG: 45964000 -32.9995 -16.0301 -37.5663 -21.6132 66.1912 -69.5107 -37.085 -71.3347 -5.33649 TIMING: 45964000 CPU: 43007.1, 0.00905308/step Wall: 43007.1, 0.00905308/step, 10.1495 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45964000 1869.1360 10447.1147 6850.0278 86.7438 -67788.5849 -731.4264 0.0000 0.0000 21995.1745 -27271.8144 310.8249 -49266.9889 -27101.1545 309.7178 -62.2375 -26.6595 310221.2305 9.5499 9.2851 PRESSURE: 45964500 435.108 -100.56 -19.1844 -100.56 -494.698 -338.033 -19.1844 -338.033 498.32 GPRESSURE: 45964500 415.38 -55.8963 80.287 -238.726 -319.958 -326.366 -61.9736 -167.849 390.491 PRESSAVG: 45964500 46.2557 -57.7048 -27.1459 -57.7048 -3.02258 -22.632 -27.1459 -22.632 -24.0026 GPRESSAVG: 45964500 47.3189 -59.51 -26.4283 -58.6525 -3.59901 -24.9192 -28.6043 -22.9646 -22.635 TIMING: 45964500 CPU: 43011.6, 0.00895974/step Wall: 43011.6, 0.00895974/step, 10.0436 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45964500 1820.2914 10376.7841 6849.6786 79.1204 -68121.8204 -333.5732 0.0000 0.0000 22042.5944 -27286.9246 311.4950 -49329.5191 -27115.5639 309.9911 146.2435 161.9711 312207.4201 6.4102 7.0283 WRITING COORDINATES TO DCD FILE AT STEP 45965000 WRITING COORDINATES TO RESTART FILE AT STEP 45965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45965000 93.1199 -40.2258 138.428 -40.2258 758.06 -312.438 138.428 -312.438 213.332 GPRESSURE: 45965000 111.505 -27.0765 116.805 22.6577 715.441 -305.554 178.477 -575.447 297.891 PRESSAVG: 45965000 8.18809 -33.4309 5.60839 -33.4309 -60.2527 54.3255 5.60839 54.3255 -21.8825 GPRESSAVG: 45965000 10.2673 -32.3648 6.07398 -33.5031 -59.836 54.9329 5.64459 54.1017 -20.9381 TIMING: 45965000 CPU: 43016.1, 0.00902972/step Wall: 43016.1, 0.00902972/step, 10.1208 hours remaining, 3762.855469 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: 45965000 1869.5549 10388.2214 6911.0875 83.4529 -67983.3040 -470.4725 0.0000 0.0000 21759.9109 -27441.5488 307.5003 -49201.4597 -27273.0225 309.2380 354.8374 374.9455 311173.0741 -24.6490 -23.5023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45965000 LDB: ============= START OF LOAD BALANCING ============== 43020.8 LDB: ============== END OF LOAD BALANCING =============== 43020.8 LDB: =============== DONE WITH MIGRATION ================ 43020.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43021.1 LDB: Largest compute 100 load 0.036274 is 12.0% of average load 0.301888 LDB: Average compute 0.011345 is 3.8% of average load 0.301888 LDB: TIME 43021.1 LOAD: AVG 0.301888 MAX 0.324997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43021.1 LOAD: AVG 0.301888 MAX 0.324997 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43021.1 LOAD: AVG 0.301888 MAX 0.319775 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43021.1 LDB: =============== DONE WITH MIGRATION ================ 43021.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45965500 -633.322 -91.4317 -53.8337 -91.4317 -382.057 -277.716 -53.8337 -277.716 -210.309 GPRESSURE: 45965500 -647.165 39.132 -58.5965 -16.2967 -355.922 -204.478 -236.785 -302.546 -115.733 PRESSAVG: 45965500 -69.7439 -57.4584 15.9926 -57.4584 11.1147 21.3354 15.9926 21.3354 -5.60716 GPRESSAVG: 45965500 -71.1915 -59.1253 15.1196 -56.4106 10.9545 20.7655 16.1921 20.2998 -4.97354 TIMING: 45965500 CPU: 43020.6, 0.0089391/step Wall: 43020.6, 0.0089391/step, 10.018 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45965500 1883.4603 10428.2580 6862.8067 83.1203 -67824.9822 -686.5994 0.0000 0.0000 22017.1128 -27236.8236 311.1349 -49253.9363 -27063.5659 309.2522 -408.5626 -372.9401 311009.4267 -21.4121 -21.7369 PRESSURE: 45966000 159.918 -119.245 238.61 -119.245 325.626 -280.523 238.61 -280.523 20.2025 GPRESSURE: 45966000 149.713 -109.641 123.373 -257.252 228.868 -242.155 243.732 -490.123 160.659 PRESSAVG: 45966000 -22.6751 -16.3742 -17.547 -16.3742 38.3016 -1.71598 -17.547 -1.71598 -20.2771 GPRESSAVG: 45966000 -23.0754 -16.0533 -20.7696 -17.1052 39.9891 -1.52411 -15.5318 -1.29398 -21.3708 TIMING: 45966000 CPU: 43025.1, 0.00901019/step Wall: 43025.1, 0.00901019/step, 10.0964 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45966000 1879.6624 10280.3808 6864.8312 81.8120 -67722.1123 -499.2481 0.0000 0.0000 22061.2301 -27053.4440 311.7584 -49114.6741 -26875.3118 311.5013 168.5820 179.7464 310365.5514 -1.5502 -1.4857 PRESSURE: 45966500 72.5234 183.648 268.942 183.648 157.894 -156.446 268.942 -156.446 509.025 GPRESSURE: 45966500 27.8893 206.5 262.5 144.344 375.132 -297.331 362.303 -183.768 374.894 PRESSAVG: 45966500 -34.7591 -49.5383 50.5892 -49.5383 6.63046 -2.79026 50.5892 -2.79026 10.0061 GPRESSAVG: 45966500 -34.2844 -49.968 51.7266 -48.6674 6.88834 -3.60379 51.5373 -1.95661 10.2484 TIMING: 45966500 CPU: 43029.6, 0.00889218/step Wall: 43029.6, 0.00889218/step, 9.96294 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45966500 1809.7531 10393.1461 6857.4865 102.5167 -67457.4617 -856.0508 0.0000 0.0000 22119.8983 -27030.7118 312.5875 -49150.6101 -26865.9418 310.3905 246.4810 259.3051 311315.5753 -6.0408 -5.7159 LDB: ============= START OF LOAD BALANCING ============== 43035.1 LDB: ============== END OF LOAD BALANCING =============== 43035.1 LDB: =============== DONE WITH MIGRATION ================ 43035.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43035.4 LDB: Largest compute 2512 load 0.039398 is 13.1% of average load 0.301446 LDB: Average compute 0.011366 is 3.8% of average load 0.301446 LDB: TIME 43035.4 LOAD: AVG 0.301446 MAX 0.328899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43035.4 LOAD: AVG 0.301446 MAX 0.328899 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43035.4 LOAD: AVG 0.301446 MAX 0.318741 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43035.4 LDB: =============== DONE WITH MIGRATION ================ 43035.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 45967000 -333.466 -63.852 -48.0599 -63.852 -470.994 12.9121 -48.0599 12.9121 -161.739 GPRESSURE: 45967000 -388.504 -189.384 -79.115 -51.8443 -208.349 -89.8603 -3.81829 41.2376 -243.383 PRESSAVG: 45967000 -53.7381 -16.3722 67.115 -16.3722 43.9594 18.9379 67.115 18.9379 13.8429 GPRESSAVG: 45967000 -53.879 -17.3491 68.6719 -18.191 44.0535 18.104 68.1938 18.6954 13.6849 TIMING: 45967000 CPU: 43034, 0.00890159/step Wall: 43034, 0.00890158/step, 9.97225 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45967000 1883.6859 10255.4050 6914.1613 82.9661 -67455.0043 -936.5751 0.0000 0.0000 22019.5791 -27235.7820 311.1698 -49255.3611 -27058.9715 311.1061 -322.0665 -280.0786 311851.8644 1.3547 1.2865 PRESSURE: 45967500 563.931 -336.857 16.3145 -336.857 58.7143 225.821 16.3145 225.821 353.072 GPRESSURE: 45967500 520.118 -253.008 226.26 -295.947 153.31 405.816 -63.6769 -61.9082 402.56 PRESSAVG: 45967500 -7.68793 -67.8748 -13.6223 -67.8748 -15.1149 38.4506 -13.6223 38.4506 -2.59827 GPRESSAVG: 45967500 -5.56199 -69.1475 -15.0648 -66.0294 -16.3218 39.8401 -14.0823 37.2902 -3.11067 TIMING: 45967500 CPU: 43038.5, 0.00889539/step Wall: 43038.5, 0.00889539/step, 9.96408 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45967500 1845.4701 10250.6078 6902.9304 83.9283 -67692.9706 -546.3410 0.0000 0.0000 22062.3416 -27094.0332 311.7741 -49156.3748 -26918.8603 310.6002 325.2390 358.6627 312226.2591 -8.4670 -8.3315 PRESSURE: 45968000 -210.076 -159.138 97.0966 -159.138 77.1923 306.119 97.0966 306.119 193.297 GPRESSURE: 45968000 -112.221 -154.888 21.3318 -156.77 -35.4813 355.523 77.8988 330.254 240.665 PRESSAVG: 45968000 -1.64128 -22.329 62.4661 -22.329 70.6228 90.9948 62.4661 90.9948 9.4984 GPRESSAVG: 45968000 -0.526981 -22.1528 63.8455 -23.046 70.7572 89.8885 60.4428 92.6066 10.904 TIMING: 45968000 CPU: 43042.9, 0.008896/step Wall: 43042.9, 0.008896/step, 9.96352 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45968000 1869.3780 10378.0492 6880.7426 77.2757 -67942.9864 -461.3804 0.0000 0.0000 22171.7612 -27027.1601 313.3204 -49198.9213 -26847.7606 311.2902 20.1377 30.9876 310652.7544 26.1600 27.0447 PRESSURE: 45968500 -464.98 93.8557 56.6372 93.8557 -848.867 -157.385 56.6372 -157.385 -169.226 GPRESSURE: 45968500 -377.605 10.0667 -31.5357 142.42 -754.94 -126.047 138.882 -135.322 -189.28 PRESSAVG: 45968500 38.3771 -23.8364 -10.5704 -23.8364 58.9642 11.5115 -10.5704 11.5115 10.3851 GPRESSAVG: 45968500 40.5838 -25.2987 -10.715 -23.344 58.4344 11.3899 -10.1893 10.3915 11.3612 TIMING: 45968500 CPU: 43047.4, 0.00891406/step Wall: 43047.4, 0.00891406/step, 9.98251 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45968500 1842.9333 10249.6520 6857.1611 77.4273 -67696.8229 -572.7441 0.0000 0.0000 22002.3375 -27240.0558 310.9261 -49242.3932 -27061.2395 311.7745 -494.3577 -440.6084 311309.9772 35.9088 36.7931 LDB: ============= START OF LOAD BALANCING ============== 43049.3 LDB: ============== END OF LOAD BALANCING =============== 43049.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43049.3 LDB: ============= START OF LOAD BALANCING ============== 43049.7 LDB: Largest compute 101 load 0.037874 is 12.6% of average load 0.301667 LDB: Average compute 0.011392 is 3.8% of average load 0.301667 LDB: TIME 43049.7 LOAD: AVG 0.301667 MAX 0.325117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43049.7 LOAD: AVG 0.301667 MAX 0.325117 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43049.7 LOAD: AVG 0.301667 MAX 0.31932 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43049.7 LDB: =============== DONE WITH MIGRATION ================ 43049.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 45969000 -214.683 190.457 -35.3147 190.457 389.952 -83.824 -35.3147 -83.824 668.295 GPRESSURE: 45969000 -44.6307 84.683 -6.19419 189.584 299.326 -120.566 2.94227 75.7205 603.589 PRESSAVG: 45969000 13.2139 -39.3657 33.6718 -39.3657 24.3347 -29.6562 33.6718 -29.6562 12.2683 GPRESSAVG: 45969000 13.7789 -38.5558 35.256 -40.376 24.5763 -28.5612 32.6465 -27.2006 10.7289 TIMING: 45969000 CPU: 43051.9, 0.009024/step Wall: 43051.9, 0.009024/step, 10.1044 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45969000 1885.6283 10371.7794 6794.6790 77.0784 -67635.5541 -678.1866 0.0000 0.0000 22195.9693 -26988.6062 313.6625 -49184.5756 -26816.9394 311.2123 281.1881 286.0949 309978.6501 16.6056 16.3613 PRESSURE: 45969500 -41.1002 -91.4968 97.8782 -91.4968 285.232 -285.363 97.8782 -285.363 769.606 GPRESSURE: 45969500 39.639 -119.829 139.288 2.93159 299.379 -423.223 129.035 -199.222 719.133 PRESSAVG: 45969500 0.477988 -31.4705 -54.7296 -31.4705 21.8032 -15.6994 -54.7296 -15.6994 33.1878 GPRESSAVG: 45969500 -0.794716 -32.1441 -54.5099 -32.7015 23.8616 -17.2918 -51.7519 -14.8879 33.1796 TIMING: 45969500 CPU: 43056.4, 0.00899076/step Wall: 43056.4, 0.00899075/step, 10.0659 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45969500 1840.7469 10365.1433 6830.4365 78.0584 -67706.6991 -545.8066 0.0000 0.0000 22028.5011 -27109.6195 311.2959 -49138.1205 -26936.8003 311.4542 337.9126 352.7170 311562.2025 18.4897 18.7488 PRESSURE: 45970000 -48.49 374.009 75.1551 374.009 -217.686 23.989 75.1551 23.989 -107.879 GPRESSURE: 45970000 -161.979 157.078 41.9669 260.158 -107.679 65.1212 60.3947 -50.0829 -3.92362 PRESSAVG: 45970000 -46.23 52.8615 -55.5344 52.8615 38.0778 13.6217 -55.5344 13.6217 -3.75772 GPRESSAVG: 45970000 -44.4995 53.5207 -54.9348 54.1479 37.6392 14.1292 -54.2284 13.3899 -3.35587 TIMING: 45970000 CPU: 43060.9, 0.00902385/step Wall: 43060.9, 0.00902385/step, 10.1017 hours remaining, 3762.855469 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: 45970000 1834.9737 10462.1540 6846.8907 83.0039 -67558.6263 -784.5919 0.0000 0.0000 22033.7788 -27082.4172 311.3705 -49116.1960 -26906.5123 310.7583 -124.6850 -91.1939 310937.7939 -3.9700 -3.4054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45970000 WRITING COORDINATES TO DCD FILE AT STEP 45970000 WRITING COORDINATES TO RESTART FILE AT STEP 45970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45970000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 43063.8 LDB: ============== END OF LOAD BALANCING =============== 43063.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43063.8 LDB: ============= START OF LOAD BALANCING ============== 43064.1 LDB: Largest compute 2511 load 0.037106 is 12.3% of average load 0.300921 LDB: Average compute 0.011345 is 3.8% of average load 0.300921 LDB: TIME 43064.1 LOAD: AVG 0.300921 MAX 0.32456 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43064.1 LOAD: AVG 0.300921 MAX 0.32456 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43064.1 LOAD: AVG 0.300921 MAX 0.318395 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43064.1 LDB: =============== DONE WITH MIGRATION ================ 43064.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 45970500 6.95709 -158.752 -456.591 -158.752 278.501 186.416 -456.591 186.416 21.6887 GPRESSURE: 45970500 193.85 -34.6865 -413.394 -239.779 187.787 266.217 -418.309 354.527 54.6487 PRESSAVG: 45970500 -69.1482 -50.1373 -64.0082 -50.1373 58.1501 -15.0526 -64.0082 -15.0526 16.5193 GPRESSAVG: 45970500 -68.4594 -48.7404 -63.6597 -52.6534 57.5434 -17.3508 -66.4915 -15.4636 18.521 TIMING: 45970500 CPU: 43065.4, 0.00912525/step Wall: 43065.4, 0.00912525/step, 10.2139 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45970500 1892.6353 10424.5967 6842.4434 77.2469 -67486.4371 -781.9847 0.0000 0.0000 21904.1825 -27127.3170 309.5391 -49031.4995 -26961.1616 310.9259 102.3822 145.4285 310261.4808 1.8404 2.5350 PRESSURE: 45971000 -180.755 -204.268 -236.053 -204.268 108.157 207.924 -236.053 207.924 -92.8276 GPRESSURE: 45971000 -170.49 -82.1262 -375.583 -266.449 148.9 -7.40229 -166.895 115.047 -33.6593 PRESSAVG: 45971000 -75.0345 -49.5421 -12.4934 -49.5421 80.7265 -40.701 -12.4934 -40.701 -9.0355 GPRESSAVG: 45971000 -75.4682 -50.9853 -13.0028 -48.3352 81.3661 -41.2094 -11.4947 -40.2629 -9.86757 TIMING: 45971000 CPU: 43070, 0.009023/step Wall: 43070, 0.009023/step, 10.0982 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45971000 1850.0004 10330.8084 6819.7393 85.8908 -67686.2918 -513.5923 0.0000 0.0000 21969.9824 -27143.4629 310.4689 -49113.4453 -26978.0313 311.1714 -55.1420 -18.4166 311372.0304 -1.1145 -1.3232 PRESSURE: 45971500 -45.2687 438.397 79.0208 438.397 -90.474 -24.9286 79.0208 -24.9286 1.54999 GPRESSURE: 45971500 -129.202 184.111 70.5237 370.428 -130.469 113.066 -6.05835 50.093 145.934 PRESSAVG: 45971500 -85.1621 48.5227 41.7219 48.5227 21.2145 -12.5964 41.7219 -12.5964 -18.7286 GPRESSAVG: 45971500 -85.9056 47.0961 39.8718 50.3554 21.2649 -12.7678 40.0736 -11.8957 -19.2673 TIMING: 45971500 CPU: 43074.4, 0.00894324/step Wall: 43074.4, 0.00894324/step, 10.0077 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45971500 1855.3108 10327.7986 6831.1113 88.1198 -67763.8648 -472.0996 0.0000 0.0000 21882.0651 -27251.5589 309.2265 -49133.6240 -27084.3507 309.8990 -44.7309 -37.9126 310952.0023 -27.5587 -27.9694 LDB: ============= START OF LOAD BALANCING ============== 43078.2 LDB: ============== END OF LOAD BALANCING =============== 43078.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43078.2 LDB: ============= START OF LOAD BALANCING ============== 43078.6 LDB: Largest compute 2511 load 0.037824 is 12.6% of average load 0.301103 LDB: Average compute 0.011374 is 3.8% of average load 0.301103 LDB: TIME 43078.6 LOAD: AVG 0.301103 MAX 0.332696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43078.6 LOAD: AVG 0.301103 MAX 0.332696 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43078.6 LOAD: AVG 0.301103 MAX 0.318232 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43078.6 LDB: =============== DONE WITH MIGRATION ================ 43078.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45972000 -136.163 242.993 -167.163 242.993 994.276 140.465 -167.163 140.465 176.258 GPRESSURE: 45972000 -87.254 159.228 -219.327 256.513 774.957 -85.0463 -316.604 194.717 349.478 PRESSAVG: 45972000 -65.8714 22.2219 56.9476 22.2219 121.787 0.89671 56.9476 0.89671 5.96051 GPRESSAVG: 45972000 -64.702 20.371 57.2137 20.2218 122.15 1.04021 57.5925 -0.729447 6.2194 TIMING: 45972000 CPU: 43079, 0.00908015/step Wall: 43079, 0.00908016/step, 10.1597 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45972000 1850.1490 10416.1421 6830.0737 89.0788 -67810.9495 -595.5503 0.0000 0.0000 21897.4054 -27323.6508 309.4433 -49221.0562 -27143.5934 310.6792 344.7902 345.7271 310104.4376 20.6254 21.2226 PRESSURE: 45972500 84.956 -367.468 204.278 -367.468 507.201 36.6561 204.278 36.6561 -80.2029 GPRESSURE: 45972500 65.4388 -263.477 8.60009 -150.931 567.075 113.842 128.765 138.998 -34.4748 PRESSAVG: 45972500 -26.2945 -30.7319 31.5459 -30.7319 32.1657 -22.0613 31.5459 -22.0613 20.4678 GPRESSAVG: 45972500 -27.2742 -28.1096 31.0255 -29.5962 34.4377 -21.5582 30.4448 -20.4941 20.6528 TIMING: 45972500 CPU: 43083.5, 0.00908277/step Wall: 43083.5, 0.00908277/step, 10.1613 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45972500 1804.1644 10413.7569 6825.2805 81.0612 -67884.8007 -545.6173 0.0000 0.0000 21937.7058 -27368.4493 310.0128 -49306.1551 -27194.1043 310.6948 170.6514 199.3465 309955.4978 8.7797 9.2721 PRESSURE: 45973000 -221.346 -449.502 -60.0621 -449.502 -159.046 205.488 -60.0621 205.488 -519.668 GPRESSURE: 45973000 -170.274 -367.779 -5.67762 -461.875 -179.372 62.7437 -114.44 173.628 -448.233 PRESSAVG: 45973000 -37.7841 -53.6154 -33.0673 -53.6154 55.4319 4.29825 -33.0673 4.29825 29.9117 GPRESSAVG: 45973000 -36.8256 -53.135 -31.962 -52.7493 54.3023 3.9976 -31.2237 2.72438 29.2566 TIMING: 45973000 CPU: 43088, 0.00904298/step Wall: 43088, 0.00904299/step, 10.1156 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45973000 1915.9122 10382.2877 6871.3249 71.5522 -67982.1280 -477.4710 0.0000 0.0000 21915.0582 -27303.4638 309.6928 -49218.5219 -27125.5372 310.4714 -300.0201 -265.9596 310888.3502 15.8532 15.5778 LDB: ============= START OF LOAD BALANCING ============== 43092.7 LDB: ============== END OF LOAD BALANCING =============== 43092.7 LDB: =============== DONE WITH MIGRATION ================ 43092.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43093 LDB: Largest compute 280 load 0.039182 is 13.0% of average load 0.301462 LDB: Average compute 0.011374 is 3.8% of average load 0.301462 LDB: TIME 43093 LOAD: AVG 0.301462 MAX 0.322936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43093 LOAD: AVG 0.301462 MAX 0.322936 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43093 LOAD: AVG 0.301462 MAX 0.319232 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43093 LDB: =============== DONE WITH MIGRATION ================ 43093 Info: useSync: 1 useProxySync: 0 PRESSURE: 45973500 62.4019 -54.5536 41.909 -54.5536 261.326 -306.008 41.909 -306.008 50.9587 GPRESSURE: 45973500 60.9123 100.981 -6.08006 -36.0521 286.927 -350.292 119.015 -178.408 61.8302 PRESSAVG: 45973500 -101.7 -22.1718 -21.5895 -22.1718 129.762 11.656 -21.5895 11.656 38.1247 GPRESSAVG: 45973500 -103.87 -22.5561 -23.4973 -21.9786 129.239 11.8589 -20.375 12.2241 39.1203 TIMING: 45973500 CPU: 43092.5, 0.00896585/step Wall: 43092.5, 0.00896585/step, 10.0281 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45973500 1865.1263 10449.4987 6872.2065 79.2226 -67973.4694 -462.6988 0.0000 0.0000 21926.4906 -27243.6234 309.8543 -49170.1140 -27078.2438 310.4115 124.8956 136.5564 311215.0596 22.0623 21.4965 PRESSURE: 45974000 114.251 276.912 51.0716 276.912 34.3836 -85.7172 51.0716 -85.7172 108.881 GPRESSURE: 45974000 230.265 97.5837 -51.2249 489.197 -184.409 -62.0661 120.249 -281.045 222.468 PRESSAVG: 45974000 -39.7184 25.1704 11.2055 25.1704 17.1234 15.7695 11.2055 15.7695 17.3241 GPRESSAVG: 45974000 -38.0288 22.3614 12.607 23.9585 18.4854 14.732 10.5514 14.2502 17.3529 TIMING: 45974000 CPU: 43097, 0.0090024/step Wall: 43097, 0.0090024/step, 10.0677 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45974000 1835.3552 10433.3738 6830.0729 89.1009 -67749.8734 -713.9059 0.0000 0.0000 21785.3739 -27490.5026 307.8601 -49275.8765 -27325.3761 309.9444 85.8385 89.4412 310258.2081 -1.7570 -0.7302 PRESSURE: 45974500 907.55 -480.997 -131.863 -480.997 114.022 265.863 -131.863 265.863 -272.851 GPRESSURE: 45974500 943.27 -514.268 -87.4977 -305.363 158.889 159.272 -197.165 394.724 -345.205 PRESSAVG: 45974500 -25.4162 54.2519 59.6741 54.2519 7.57475 -0.965861 59.6741 -0.965861 -12.0202 GPRESSAVG: 45974500 -24.6061 55.0119 58.8375 50.8453 7.93196 -1.39341 60.5659 -2.00673 -10.8887 TIMING: 45974500 CPU: 43101.5, 0.00890248/step Wall: 43101.5, 0.00890248/step, 9.95471 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45974500 1923.2262 10402.7826 6895.9900 88.6819 -67993.1005 -365.3265 0.0000 0.0000 21859.7861 -27187.9602 308.9117 -49047.7463 -27018.7639 309.4415 249.5738 252.3178 313014.8908 -9.9539 -9.1876 LDB: ============= START OF LOAD BALANCING ============== 43107 LDB: ============== END OF LOAD BALANCING =============== 43107 LDB: =============== DONE WITH MIGRATION ================ 43107 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43107.3 LDB: Largest compute 280 load 0.038813 is 12.9% of average load 0.300942 LDB: Average compute 0.011355 is 3.8% of average load 0.300942 LDB: TIME 43107.3 LOAD: AVG 0.300942 MAX 0.326515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43107.3 LOAD: AVG 0.300942 MAX 0.326515 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43107.3 LOAD: AVG 0.300942 MAX 0.318806 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43107.3 LDB: =============== DONE WITH MIGRATION ================ 43107.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45975000 WRITING COORDINATES TO RESTART FILE AT STEP 45975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45975000 -265.85 119.859 -129.841 119.859 96.8146 -18.0821 -129.841 -18.0821 339.343 GPRESSURE: 45975000 -105.707 71.5623 41.0391 96.537 107.514 -4.71984 -66.5748 -276.564 216.752 PRESSAVG: 45975000 30.3833 72.7247 7.04986 72.7247 19.958 -64.0084 7.04986 -64.0084 -2.63247 GPRESSAVG: 45975000 30.1659 73.5714 7.62848 72.3079 22.0266 -62.6772 7.80123 -64.3099 -5.55119 TIMING: 45975000 CPU: 43105.9, 0.00892874/step Wall: 43105.9, 0.00892875/step, 9.98283 hours remaining, 3762.855469 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: 45975000 1874.6839 10361.2125 6864.5757 69.7914 -67983.0724 -536.0422 0.0000 0.0000 21831.6735 -27517.1776 308.5144 -49348.8511 -27339.8077 309.6136 56.7690 72.8532 311378.5368 15.9030 15.5471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45975000 PRESSURE: 45975500 -551.126 318.754 -439.421 318.754 124.477 -209.932 -439.421 -209.932 -199.718 GPRESSURE: 45975500 -339.93 374.642 -366.486 276.663 -9.90031 -102.379 -399.11 -40.6732 -284.699 PRESSAVG: 45975500 3.10099 36.8652 73.8547 36.8652 -51.9679 -22.8784 73.8547 -22.8784 14.1522 GPRESSAVG: 45975500 2.76174 37.8483 74.3748 38.9108 -53.7037 -22.6374 73.215 -21.8147 15.1671 TIMING: 45975500 CPU: 43110.4, 0.00890852/step Wall: 43110.4, 0.00890852/step, 9.95898 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45975500 1875.6731 10278.8092 6853.7724 84.2022 -67643.3926 -741.0612 0.0000 0.0000 21835.8970 -27456.0997 308.5741 -49291.9968 -27284.2366 308.5442 -208.7889 -211.5096 310853.9140 -11.5716 -11.9249 PRESSURE: 45976000 1023.73 -12.8375 115.903 -12.8375 326.749 -344.553 115.903 -344.553 125.065 GPRESSURE: 45976000 994.898 -11.6546 161.903 -7.9991 287.123 -298.698 176.144 -340.399 193.767 PRESSAVG: 45976000 29.4803 28.3204 2.70326 28.3204 2.95104 -26.7929 2.70326 -26.7929 4.91347 GPRESSAVG: 45976000 30.1169 26.6072 2.51661 27.5162 1.85624 -29.2553 3.6275 -25.9853 4.48824 TIMING: 45976000 CPU: 43114.8, 0.00889817/step Wall: 43114.8, 0.00889817/step, 9.94618 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45976000 1838.3233 10311.3852 6883.3118 82.3606 -68112.3830 -337.3441 0.0000 0.0000 21984.5895 -27349.7568 310.6753 -49334.3463 -27173.6181 309.7590 491.8468 491.9291 310547.5401 12.4483 12.1538 PRESSURE: 45976500 190.781 -23.4676 -128.609 -23.4676 480.544 -117.65 -128.609 -117.65 326.792 GPRESSURE: 45976500 269.201 56.3151 -154.279 -92.7888 505.996 -163.46 -165.851 -136.055 311.212 PRESSAVG: 45976500 16.5862 37.5765 -37.4538 37.5765 21.8116 -4.89409 -37.4538 -4.89409 4.64513 GPRESSAVG: 45976500 15.0697 38.8357 -36.9852 35.1083 22.5276 -4.28327 -36.6994 -7.23849 4.43374 TIMING: 45976500 CPU: 43119.3, 0.00888015/step Wall: 43119.3, 0.00888015/step, 9.9248 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45976500 1876.2916 10394.3552 6868.8216 93.3754 -68026.1556 -474.9256 0.0000 0.0000 22045.7121 -27222.5253 311.5391 -49268.2373 -27044.1488 310.0953 332.7060 362.1364 311791.2801 14.3477 14.0103 LDB: ============= START OF LOAD BALANCING ============== 43121.2 LDB: ============== END OF LOAD BALANCING =============== 43121.2 LDB: =============== DONE WITH MIGRATION ================ 43121.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43121.6 LDB: Largest compute 280 load 0.036274 is 12.1% of average load 0.300788 LDB: Average compute 0.011340 is 3.8% of average load 0.300788 LDB: TIME 43121.6 LOAD: AVG 0.300788 MAX 0.323366 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43121.6 LOAD: AVG 0.300788 MAX 0.323366 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43121.6 LOAD: AVG 0.300788 MAX 0.318444 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43121.6 LDB: =============== DONE WITH MIGRATION ================ 43121.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45977000 -370.444 156.863 -242.484 156.863 60.7652 49.4481 -242.484 49.4481 -335.465 GPRESSURE: 45977000 -325.038 225.163 -151.329 135.825 120.988 -135.378 -73.244 114.489 -401.614 PRESSAVG: 45977000 -48.5059 -42.4455 21.0832 -42.4455 37.1312 -5.23737 21.0832 -5.23737 -10.6862 GPRESSAVG: 45977000 -46.2085 -42.8672 19.6392 -41.2024 35.8151 -4.42634 19.6203 -6.36814 -13.2388 TIMING: 45977000 CPU: 43123.7, 0.00894352/step Wall: 43123.7, 0.00894352/step, 9.99438 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45977000 1910.6337 10355.9010 6865.8729 88.0880 -67632.8764 -545.3151 0.0000 0.0000 21870.6150 -27087.0809 309.0647 -48957.6959 -26909.9832 310.3855 -215.0480 -201.8881 312422.2790 -7.3536 -7.8774 PRESSURE: 45977500 -238.512 -160.015 176.973 -160.015 7.17785 161.48 176.973 161.48 176.628 GPRESSURE: 45977500 -190.913 -50.6277 107.897 -138.628 62.5496 259.117 422.804 56.3001 96.0157 PRESSAVG: 45977500 -72.5284 -34.0944 4.77177 -34.0944 65.533 -85.0154 4.77177 -85.0154 6.02538 GPRESSAVG: 45977500 -72.2089 -33.0401 6.07696 -33.2768 64.0694 -85.487 6.35179 -84.6911 5.80506 TIMING: 45977500 CPU: 43128.2, 0.00894359/step Wall: 43128.2, 0.00894359/step, 9.99322 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45977500 1883.6302 10472.8729 6834.5745 76.8843 -67803.0126 -587.5027 0.0000 0.0000 22239.7172 -26882.8363 314.2807 -49122.5534 -26713.4081 311.9719 -18.2357 -10.7824 312113.8678 -0.3234 -0.7781 PRESSURE: 45978000 102.519 -252.138 157.279 -252.138 218.473 -244.816 157.279 -244.816 208.67 GPRESSURE: 45978000 153.729 -248.528 227.408 -67.5737 176.214 -236.157 -8.84076 -432.52 288.41 PRESSAVG: 45978000 -56.0367 -21.9125 14.1469 -21.9125 40.7598 -52.5844 14.1469 -52.5844 -4.4158 GPRESSAVG: 45978000 -56.0646 -22.9757 13.6276 -22.3932 42.9527 -50.9827 13.0952 -52.1118 -3.15351 TIMING: 45978000 CPU: 43132.7, 0.0089216/step Wall: 43132.7, 0.0089216/step, 9.96741 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45978000 1886.3913 10544.4099 6812.0620 83.7041 -67718.4250 -613.3526 0.0000 0.0000 22186.1260 -26819.0843 313.5233 -49005.2104 -26649.5202 312.6090 176.5540 206.1177 311753.6837 -6.5642 -5.4218 LDB: ============= START OF LOAD BALANCING ============== 43135.5 LDB: ============== END OF LOAD BALANCING =============== 43135.5 LDB: =============== DONE WITH MIGRATION ================ 43135.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43135.9 LDB: Largest compute 280 load 0.038001 is 12.6% of average load 0.301335 LDB: Average compute 0.011363 is 3.8% of average load 0.301335 LDB: TIME 43135.9 LOAD: AVG 0.301335 MAX 0.328332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43135.9 LOAD: AVG 0.301335 MAX 0.328332 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43135.9 LOAD: AVG 0.301335 MAX 0.319088 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43135.9 LDB: =============== DONE WITH MIGRATION ================ 43135.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45978500 -50.613 -218.617 41.0975 -218.617 440.321 -205.194 41.0975 -205.194 652.022 GPRESSURE: 45978500 14.982 -272.332 83.6582 -169.149 411.406 -0.640717 38.6948 -88.0021 661.678 PRESSAVG: 45978500 -29.6857 -59.3941 -20.1593 -59.3941 9.64338 -52.1041 -20.1593 -52.1041 35.2721 GPRESSAVG: 45978500 -29.9951 -58.0862 -19.5797 -61.7351 10.2479 -53.4462 -20.6616 -48.719 34.9784 TIMING: 45978500 CPU: 43137.2, 0.00894747/step Wall: 43137.2, 0.00894747/step, 9.99507 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45978500 1844.7037 10386.9328 6847.9128 83.5958 -67932.2809 -474.4111 0.0000 0.0000 21996.9637 -27246.5833 310.8502 -49243.5470 -27074.1346 311.5972 347.2433 362.6889 311640.6203 5.0766 5.0771 PRESSURE: 45979000 573.457 91.6577 -83.8454 91.6577 -837.968 -253.467 -83.8454 -253.467 -730.661 GPRESSURE: 45979000 484.917 134.288 -68.1238 -85.4474 -757.931 -354.735 -115.59 -254.941 -644.868 PRESSAVG: 45979000 -5.50178 -53.5337 40.9657 -53.5337 8.25684 29.4267 40.9657 29.4267 5.26271 GPRESSAVG: 45979000 -5.25203 -54.9166 41.24 -52.5689 9.23007 29.957 42.8247 27.5727 5.28525 TIMING: 45979000 CPU: 43141.6, 0.00898307/step Wall: 43141.6, 0.00898307/step, 10.0336 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45979000 1888.1530 10412.2624 6875.4806 104.0861 -67816.4881 -560.8460 0.0000 0.0000 22092.5596 -27004.7923 312.2011 -49097.3519 -26826.8587 311.2701 -331.7239 -305.9606 312918.1102 2.6726 3.0878 PRESSURE: 45979500 -121.05 -327.108 -95.9158 -327.108 313.786 283.93 -95.9158 283.93 44.4731 GPRESSURE: 45979500 -19.2446 -267.734 -96.9388 -176.45 361.501 218.886 -39.0592 456.856 72.3371 PRESSAVG: 45979500 -89.3176 -29.5773 -5.15023 -29.5773 61.7801 41.6911 -5.15023 41.6911 -28.937 GPRESSAVG: 45979500 -90.6067 -31.09 -7.60489 -29.6225 62.5286 40.6571 -4.01249 40.366 -30.5414 TIMING: 45979500 CPU: 43146.1, 0.00892546/step Wall: 43146.1, 0.00892546/step, 9.968 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45979500 1888.9115 10392.6796 6901.1215 83.6092 -68006.6377 -573.9958 0.0000 0.0000 22166.7737 -27147.5380 313.2499 -49314.3117 -26975.3865 311.5161 79.0697 138.1979 312093.1565 -18.8248 -19.5399 LDB: ============= START OF LOAD BALANCING ============== 43149.8 LDB: ============== END OF LOAD BALANCING =============== 43149.8 LDB: =============== DONE WITH MIGRATION ================ 43149.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43150.2 LDB: Largest compute 280 load 0.041566 is 13.8% of average load 0.300282 LDB: Average compute 0.011330 is 3.8% of average load 0.300282 LDB: TIME 43150.2 LOAD: AVG 0.300282 MAX 0.320482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43150.2 LOAD: AVG 0.300282 MAX 0.320482 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43150.2 LOAD: AVG 0.300282 MAX 0.317795 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43150.2 LDB: =============== DONE WITH MIGRATION ================ 43150.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45980000 WRITING COORDINATES TO RESTART FILE AT STEP 45980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45980000 152.764 -391.251 100.423 -391.251 120.133 -410.795 100.423 -410.795 -125.951 GPRESSURE: 45980000 5.80815 -271.876 163.597 -507.686 138.503 -397.15 150.039 -520.244 18.0357 PRESSAVG: 45980000 -65.4595 -30.2172 -58.3951 -30.2172 52.0366 17.3138 -58.3951 17.3138 2.47951 GPRESSAVG: 45980000 -66.4981 -31.7535 -57.6659 -30.9254 52.1316 19.4162 -59.0238 15.4778 3.3813 TIMING: 45980000 CPU: 43150.6, 0.00901582/step Wall: 43150.6, 0.00901582/step, 10.0677 hours remaining, 3762.855469 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: 45980000 1836.5187 10376.8593 6916.4827 87.3329 -67792.6256 -433.3708 0.0000 0.0000 21818.8222 -27189.9805 308.3328 -49008.8027 -27035.3195 311.9174 48.9819 54.1157 311993.5922 -3.6478 -3.6617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45980000 PRESSURE: 45980500 -119.851 429.982 403.04 429.982 -392.567 -52.8681 403.04 -52.8681 118.311 GPRESSURE: 45980500 -89.632 425.924 211.151 257.472 -332.225 54.542 284.496 -87.916 134.902 PRESSAVG: 45980500 6.13344 7.74264 -54.8387 7.74264 -55.9225 -26.537 -54.8387 -26.537 -15.1406 GPRESSAVG: 45980500 6.54386 7.6836 -56.4136 7.59336 -54.9245 -28.7935 -55.2158 -26.321 -16.2464 TIMING: 45980500 CPU: 43155.1, 0.0089509/step Wall: 43155.1, 0.00895089/step, 9.99392 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45980500 1861.7744 10421.2086 6876.1825 90.6615 -67791.6495 -609.9931 0.0000 0.0000 21814.8602 -27336.9553 308.2768 -49151.8154 -27162.8245 310.2440 -131.3688 -95.6515 312273.7139 -21.6432 -21.5423 PRESSURE: 45981000 -488.032 346.646 -40.547 346.646 -206.627 -317.192 -40.547 -317.192 542.541 GPRESSURE: 45981000 -400.151 209.012 91.252 281.753 -205.506 -427.21 65.1491 -136.126 483.73 PRESSAVG: 45981000 -16.3199 34.532 16.3728 34.532 -25.2561 -16.1764 16.3728 -16.1764 39.5346 GPRESSAVG: 45981000 -14.3781 34.5631 16.8716 35.0273 -26.0675 -16.7283 14.8894 -13.5901 40.3993 TIMING: 45981000 CPU: 43159.6, 0.0089196/step Wall: 43159.6, 0.0089196/step, 9.95774 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45981000 1844.6108 10374.7142 6819.2778 73.2796 -67714.8424 -674.1996 0.0000 0.0000 22262.8409 -27014.3188 314.6074 -49277.1596 -26839.4186 311.7790 -50.7060 -40.6426 310268.6816 -0.6805 -0.0154 LDB: ============= START OF LOAD BALANCING ============== 43164.2 LDB: ============== END OF LOAD BALANCING =============== 43164.2 LDB: =============== DONE WITH MIGRATION ================ 43164.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43164.5 LDB: Largest compute 280 load 0.036539 is 12.1% of average load 0.301086 LDB: Average compute 0.011369 is 3.8% of average load 0.301086 LDB: TIME 43164.5 LOAD: AVG 0.301086 MAX 0.3279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43164.5 LOAD: AVG 0.301086 MAX 0.3279 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43164.5 LOAD: AVG 0.301086 MAX 0.317873 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43164.5 LDB: =============== DONE WITH MIGRATION ================ 43164.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 45981500 -184.839 -463.042 134.461 -463.042 318.007 339.213 134.461 339.213 282.516 GPRESSURE: 45981500 -141.421 -358.791 -52.9166 -500.63 206.112 261.49 58.1422 272.922 414.001 PRESSAVG: 45981500 37.0211 -14.1755 1.47433 -14.1755 -21.9313 -19.7389 1.47433 -19.7389 14.563 GPRESSAVG: 45981500 38.0952 -16.2467 0.798475 -13.838 -24.3595 -19.9708 1.25755 -20.7453 14.3888 TIMING: 45981500 CPU: 43164, 0.00895619/step Wall: 43164, 0.00895619/step, 9.99735 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45981500 1865.6848 10438.4569 6895.6009 100.2392 -67769.7092 -572.0856 0.0000 0.0000 22121.0503 -26920.7627 312.6037 -49041.8130 -26743.6055 312.6271 138.5616 159.5643 309774.2111 9.8843 9.3748 PRESSURE: 45982000 152.691 -212.787 176.054 -212.787 -109.447 210.071 176.054 210.071 -196.561 GPRESSURE: 45982000 186.678 -197.931 74.4293 47.5367 -98.8088 92.5826 271.148 197.172 -198.302 PRESSAVG: 45982000 -12.3557 33.174 -29.9391 33.174 -21.7412 38.9212 -29.9391 38.9212 -18.7916 GPRESSAVG: 45982000 -11.6298 34.8803 -29.9094 32.7448 -21.1402 38.8029 -29.8081 38.7946 -20.1066 TIMING: 45982000 CPU: 43168.5, 0.00892334/step Wall: 43168.5, 0.00892334/step, 9.95943 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45982000 1904.8952 10343.7125 6821.1155 85.8427 -67724.1494 -691.4829 0.0000 0.0000 22030.9393 -27229.1271 311.3303 -49260.0664 -27056.7113 310.5363 -51.1057 -36.8108 311113.7441 -17.6295 -17.6256 PRESSURE: 45982500 1051.58 -165.953 121.383 -165.953 -249.346 -3.8536 121.383 -3.8536 -122.05 GPRESSURE: 45982500 1038.67 -218.998 223.191 -128.522 -270.879 -187.591 11.0641 -38.8853 -44.1196 PRESSAVG: 45982500 67.7064 -57.4832 16.7756 -57.4832 -76.0388 15.5515 16.7756 15.5515 44.6836 GPRESSAVG: 45982500 68.8303 -57.9184 16.7644 -57.6541 -74.7614 15.2575 15.5786 12.9848 43.0653 TIMING: 45982500 CPU: 43173, 0.00896744/step Wall: 43173, 0.00896744/step, 10.0074 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45982500 1832.9955 10386.3060 6894.2913 79.4626 -68043.5006 -478.4390 0.0000 0.0000 21883.9324 -27444.9518 309.2529 -49328.8843 -27271.9065 309.4883 226.7270 241.2250 310257.3277 12.1170 12.3781 LDB: ============= START OF LOAD BALANCING ============== 43178.5 LDB: ============== END OF LOAD BALANCING =============== 43178.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43178.5 LDB: ============= START OF LOAD BALANCING ============== 43178.9 LDB: Largest compute 280 load 0.036717 is 12.2% of average load 0.300619 LDB: Average compute 0.011317 is 3.8% of average load 0.300619 LDB: TIME 43178.9 LOAD: AVG 0.300619 MAX 0.320457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43178.9 LOAD: AVG 0.300619 MAX 0.320457 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43178.9 LOAD: AVG 0.300619 MAX 0.317731 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43178.9 LDB: =============== DONE WITH MIGRATION ================ 43178.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45983000 125.775 241.679 -219.429 241.679 372.316 -142.271 -219.429 -142.271 -99.4271 GPRESSURE: 45983000 71.3741 59.3738 -63.5826 137.592 274.065 -258.328 -160.631 -22.4477 67.3686 PRESSAVG: 45983000 52.3162 -17.239 -41.8837 -17.239 -99.0207 28.5674 -41.8837 28.5674 4.05417 GPRESSAVG: 45983000 52.2985 -19.0317 -42.9571 -19.0092 -97.8841 28.8237 -39.1965 29.0057 3.36707 TIMING: 45983000 CPU: 43177.5, 0.00903764/step Wall: 43177.5, 0.00903764/step, 10.0845 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45983000 1892.5676 10518.4116 6857.9069 78.4615 -67941.0239 -422.5049 0.0000 0.0000 21972.7489 -27043.4323 310.5080 -49016.1812 -26869.9331 310.0148 132.8880 137.6024 312170.2868 -14.2168 -14.0728 PRESSURE: 45983500 -990.452 -288.039 326.326 -288.039 -19.9622 -149.896 326.326 -149.896 -449.55 GPRESSURE: 45983500 -751.918 -532.393 382.033 -254.058 -74.4322 -34.9902 382.515 -104.813 -596.275 PRESSAVG: 45983500 -14.7285 -19.8539 2.67643 -19.8539 -36.126 -11.2944 2.67643 -11.2944 -0.449582 GPRESSAVG: 45983500 -17.0525 -20.7027 2.92509 -18.3389 -34.9731 -9.96523 5.54951 -12.0812 0.0502919 TIMING: 45983500 CPU: 43181.9, 0.00890815/step Wall: 43181.9, 0.00890815/step, 9.93878 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45983500 1898.4357 10285.4970 6872.0742 80.2695 -67523.1000 -662.0351 0.0000 0.0000 22158.3372 -26890.5214 313.1307 -49048.8587 -26704.5088 311.4395 -486.6546 -474.2085 312790.2426 -17.1014 -17.3251 PRESSURE: 45984000 30.0204 218.296 222.955 218.296 -286.759 247.349 222.955 247.349 -141.303 GPRESSURE: 45984000 59.5146 189.866 222.997 227.601 -214.418 231.605 380.932 76.8664 -260.93 PRESSAVG: 45984000 -24.2285 36.4968 -9.55695 36.4968 75.6854 4.40617 -9.55695 4.40617 -2.02561 GPRESSAVG: 45984000 -25.1219 37.6938 -9.30177 36.329 75.3839 5.3592 -9.32851 5.61281 -0.639763 TIMING: 45984000 CPU: 43186.4, 0.00893814/step Wall: 43186.4, 0.00893814/step, 9.97099 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45984000 1952.5906 10247.4951 6871.8094 85.6555 -67630.6590 -602.3474 0.0000 0.0000 21832.9307 -27242.5251 308.5322 -49075.4558 -27075.5163 310.3832 -132.6807 -138.6111 311861.1966 16.4771 16.5408 PRESSURE: 45984500 -346.175 -100.071 73.5262 -100.071 189.94 163.63 73.5262 163.63 8.36579 GPRESSURE: 45984500 -346.225 -191.411 168.225 -185.291 261.938 173.85 240.647 24.9249 -0.265615 PRESSAVG: 45984500 -32.2294 -0.665731 23.7214 -0.665731 29.262 -80.4248 23.7214 -80.4248 -1.36079 GPRESSAVG: 45984500 -32.3351 -2.18794 23.858 -0.372586 27.1714 -81.2334 23.6488 -79.6468 -0.704977 TIMING: 45984500 CPU: 43190.9, 0.00902462/step Wall: 43190.9, 0.00902462/step, 10.0662 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45984500 1859.3633 10404.0016 6903.5180 85.5415 -67676.3280 -626.5746 0.0000 0.0000 21935.4647 -27115.0136 309.9811 -49050.4783 -26950.0987 311.2792 -49.2899 -28.1842 311311.9435 -1.4427 -1.9562 LDB: ============= START OF LOAD BALANCING ============== 43192.9 LDB: ============== END OF LOAD BALANCING =============== 43192.9 LDB: =============== DONE WITH MIGRATION ================ 43192.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43193.2 LDB: Largest compute 280 load 0.044573 is 14.8% of average load 0.300806 LDB: Average compute 0.011345 is 3.8% of average load 0.300806 LDB: TIME 43193.2 LOAD: AVG 0.300806 MAX 0.325612 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43193.2 LOAD: AVG 0.300806 MAX 0.325612 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43193.2 LOAD: AVG 0.300806 MAX 0.318244 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43193.2 LDB: =============== DONE WITH MIGRATION ================ 43193.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 45985000 WRITING COORDINATES TO RESTART FILE AT STEP 45985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45985000 739.782 4.62633 -85.4971 4.62633 101.836 -95.744 -85.4971 -95.744 605.803 GPRESSURE: 45985000 730.899 -16.5131 77.9764 5.59522 158.017 -100.089 -205.425 -23.9355 560.413 PRESSAVG: 45985000 1.07227 22.9054 0.631029 22.9054 52.0866 66.967 0.631029 66.967 9.33625 GPRESSAVG: 45985000 0.285707 24.3294 0.313515 21.1424 52.6886 69.0614 -0.710823 65.8995 9.50858 TIMING: 45985000 CPU: 43195.4, 0.00901837/step Wall: 43195.4, 0.00901837/step, 10.058 hours remaining, 3762.855469 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: 45985000 1858.0053 10402.0445 6866.8508 78.5955 -67953.6424 -349.1863 0.0000 0.0000 21962.2463 -27135.0863 310.3596 -49097.3325 -26964.7085 310.7520 482.4736 483.1095 312536.9528 20.8317 20.8276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45985000 PRESSURE: 45985500 253.732 -91.78 70.3417 -91.78 296.338 129.409 70.3417 129.409 755.581 GPRESSURE: 45985500 124.006 -73.4395 125.091 -89.285 338.048 190.24 91.7587 -35.5506 829.288 PRESSAVG: 45985500 -73.8128 -44.5002 61.5455 -44.5002 101.676 15.7723 61.5455 15.7723 -4.46499 GPRESSAVG: 45985500 -74.8189 -45.6992 60.8638 -44.3357 100.15 14.0246 61.2636 15.9124 -4.06377 TIMING: 45985500 CPU: 43199.9, 0.00897532/step Wall: 43199.9, 0.00897532/step, 10.0087 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45985500 1864.0695 10388.0636 6874.5533 93.2761 -67822.8386 -633.5638 0.0000 0.0000 21934.0149 -27302.4250 309.9606 -49236.4399 -27138.4274 309.8497 435.2171 430.4472 311929.3495 7.7995 7.0892 PRESSURE: 45986000 200.678 60.5248 307.971 60.5248 -34.3713 54.4529 307.971 54.4529 -308.676 GPRESSURE: 45986000 234.021 -270.622 166.078 -68.8644 -159.517 -26.4901 189.061 -32.0368 -107.527 PRESSAVG: 45986000 -32.218 -84.0834 71.2981 -84.0834 103.48 16.0177 71.2981 16.0177 -12.3477 GPRESSAVG: 45986000 -32.4822 -85.3907 71.2191 -82.8564 101.636 18.0881 70.6188 16.7687 -10.1754 TIMING: 45986000 CPU: 43204.4, 0.00900351/step Wall: 43204.4, 0.00900351/step, 10.0389 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45986000 1863.5913 10370.7076 6831.3316 84.4903 -67859.8573 -621.2685 0.0000 0.0000 22027.6644 -27303.3406 311.2840 -49331.0049 -27141.1106 310.0448 -47.4566 -11.0075 310907.8549 19.6383 19.6595 LDB: ============= START OF LOAD BALANCING ============== 43207.3 LDB: ============== END OF LOAD BALANCING =============== 43207.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43207.3 LDB: ============= START OF LOAD BALANCING ============== 43207.6 LDB: Largest compute 2566 load 0.038406 is 12.8% of average load 0.300223 LDB: Average compute 0.011324 is 3.8% of average load 0.300223 LDB: TIME 43207.6 LOAD: AVG 0.300223 MAX 0.322775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43207.6 LOAD: AVG 0.300223 MAX 0.322775 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43207.6 LOAD: AVG 0.300223 MAX 0.318087 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43207.6 LDB: =============== DONE WITH MIGRATION ================ 43207.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45986500 69.8889 -129.482 -243.267 -129.482 397.597 30.2517 -243.267 30.2517 326.444 GPRESSURE: 45986500 108.327 -20.2273 -245.197 -20.7299 452.567 -21.9377 -111.212 261.967 294.422 PRESSAVG: 45986500 -28.6036 -51.8269 96.1379 -51.8269 76.5534 -116.148 96.1379 -116.148 -6.27408 GPRESSAVG: 45986500 -27.0205 -48.9331 96.4025 -52.2256 78.3442 -114.405 95.1538 -114.151 -5.65571 TIMING: 45986500 CPU: 43208.9, 0.00898863/step Wall: 43208.9, 0.00898863/step, 10.0211 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45986500 1933.8631 10250.2036 6855.2640 79.8814 -68129.9489 -262.2982 0.0000 0.0000 21807.2238 -27465.8113 308.1689 -49273.0350 -27299.2066 309.0512 264.6433 285.1053 311288.1401 13.8919 15.2227 PRESSURE: 45987000 -378.131 6.23128 -235.849 6.23128 620.541 49.0093 -235.849 49.0093 -129.341 GPRESSURE: 45987000 -178.883 -75.9849 -255.631 -32.7585 529.162 -160.159 -266.384 34.1442 -225.827 PRESSAVG: 45987000 -23.4291 18.6376 33.1093 18.6376 -0.327045 6.10313 33.1093 6.10313 11.0541 GPRESSAVG: 45987000 -21.6497 15.9038 31.9591 20.2 -1.16504 2.91654 34.5033 7.51235 10.6735 TIMING: 45987000 CPU: 43213.4, 0.00898181/step Wall: 43213.4, 0.00898181/step, 10.0122 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45987000 1923.9854 10298.3793 6843.4198 84.0070 -67871.4445 -610.6615 0.0000 0.0000 21780.2102 -27552.1043 307.7871 -49332.3146 -27384.3564 308.9406 37.6897 41.4838 312548.8623 -4.2340 -4.0471 PRESSURE: 45987500 -94.0984 111.692 -8.95464 111.692 -316.699 -461.577 -8.95464 -461.577 -476.399 GPRESSURE: 45987500 -118.763 137.882 -43.0534 168.488 -216.64 -417.696 -59.9717 -494.225 -465.174 PRESSAVG: 45987500 -39.525 52.5914 38.9829 52.5914 70.5194 -33.9793 38.9829 -33.9793 0.180986 GPRESSAVG: 45987500 -41.4492 53.3222 38.5562 52.7835 72.3281 -34.2119 37.5451 -35.1193 1.27586 TIMING: 45987500 CPU: 43217.9, 0.00899223/step Wall: 43217.9, 0.00899223/step, 10.0226 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45987500 1909.3618 10260.4898 6835.8759 71.6086 -67863.8388 -386.7956 0.0000 0.0000 21998.1510 -27175.1472 310.8670 -49173.2982 -26993.8772 310.0424 -295.7320 -266.8587 311670.1921 10.3918 10.7182 LDB: ============= START OF LOAD BALANCING ============== 43221.6 LDB: ============== END OF LOAD BALANCING =============== 43221.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43221.7 LDB: ============= START OF LOAD BALANCING ============== 43222 LDB: Largest compute 280 load 0.040193 is 13.3% of average load 0.302271 LDB: Average compute 0.011350 is 3.8% of average load 0.302271 LDB: TIME 43222 LOAD: AVG 0.302271 MAX 0.323428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43222 LOAD: AVG 0.302271 MAX 0.323428 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43222 LOAD: AVG 0.302271 MAX 0.320336 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43222 LDB: =============== DONE WITH MIGRATION ================ 43222 Info: useSync: 1 useProxySync: 0 PRESSURE: 45988000 -119.801 114.602 -495.267 114.602 399.884 103.869 -495.267 103.869 -372.577 GPRESSURE: 45988000 -192.391 -20.8399 -535.796 -6.63561 497.78 238.399 -578.904 160.748 -355.719 PRESSAVG: 45988000 -31.4172 61.0252 41.2524 61.0252 75.4319 -2.1232 41.2524 -2.1232 3.69874 GPRESSAVG: 45988000 -31.4647 59.857 42.8585 60.9647 73.103 0.997138 40.803 -0.359068 2.24691 TIMING: 45988000 CPU: 43222.4, 0.00900702/step Wall: 43222.4, 0.00900702/step, 10.0378 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45988000 1871.6825 10457.4454 6842.9512 81.6337 -67842.7299 -526.9925 0.0000 0.0000 21830.4285 -27285.5810 308.4968 -49116.0095 -27120.7648 310.0022 -30.8313 -16.7768 311231.5122 15.9045 14.6284 PRESSURE: 45988500 -388.328 180.9 -110.05 180.9 116.768 -6.62927 -110.05 -6.62927 471.992 GPRESSURE: 45988500 -297.168 207.47 -39.1311 154.431 185.347 46.928 -218.374 178.211 350.743 PRESSAVG: 45988500 -22.7782 111.182 5.53099 111.182 28.6064 -75.8651 5.53099 -75.8651 -17.2679 GPRESSAVG: 45988500 -25.6625 110.651 5.47158 109.194 27.4695 -76.6205 4.90311 -75.427 -18.0235 TIMING: 45988500 CPU: 43226.9, 0.00893848/step Wall: 43226.9, 0.00893848/step, 9.9602 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45988500 1786.5264 10379.9242 6826.3020 83.9090 -67931.1185 -473.3290 0.0000 0.0000 21899.8340 -27427.9519 309.4776 -49327.7858 -27265.4905 309.5927 66.8107 79.6405 311407.5195 -3.8133 -5.4055 PRESSURE: 45989000 -968.099 -92.0387 -622.193 -92.0387 -274.978 -203.093 -622.193 -203.093 -298.074 GPRESSURE: 45989000 -967.697 -17.5484 -696.21 4.94678 -319.143 -140.711 -329.668 -322.854 -163.976 PRESSAVG: 45989000 66.0835 51.3633 46.2188 51.3633 -23.9504 -20.0256 46.2188 -20.0256 40.9832 GPRESSAVG: 45989000 65.075 52.4712 45.8429 51.3913 -23.9325 -20.1302 47.1344 -19.9909 40.2582 TIMING: 45989000 CPU: 43231.3, 0.00890868/step Wall: 43231.3, 0.00890868/step, 9.92575 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45989000 1943.5738 10431.9840 6828.3739 79.9221 -67679.1282 -584.4753 0.0000 0.0000 21851.7097 -27128.0399 308.7975 -48979.7496 -26962.8388 310.2853 -513.7171 -483.6053 313221.6082 27.7054 27.1336 LDB: ============= START OF LOAD BALANCING ============== 43236 LDB: ============== END OF LOAD BALANCING =============== 43236 LDB: =============== DONE WITH MIGRATION ================ 43236 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43236.3 LDB: Largest compute 280 load 0.038181 is 12.7% of average load 0.301036 LDB: Average compute 0.011348 is 3.8% of average load 0.301036 LDB: TIME 43236.3 LOAD: AVG 0.301036 MAX 0.324293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43236.3 LOAD: AVG 0.301036 MAX 0.324293 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43236.3 LOAD: AVG 0.301036 MAX 0.318728 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43236.3 LDB: =============== DONE WITH MIGRATION ================ 43236.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 45989500 549.955 312.314 103.968 312.314 130.828 -33.5851 103.968 -33.5851 -23.5119 GPRESSURE: 45989500 428.505 204.905 199.4 214.856 86.6589 -48.8257 233.277 -167.696 166.001 PRESSAVG: 45989500 -11.4629 -9.58148 50.557 -9.58148 34.095 -8.19514 50.557 -8.19514 30.6453 GPRESSAVG: 45989500 -12.7474 -11.1528 49.8718 -7.89207 33.6391 -7.43359 48.8443 -8.91403 31.8925 TIMING: 45989500 CPU: 43235.8, 0.0089744/step Wall: 43235.8, 0.0089744/step, 9.99773 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45989500 1881.2656 10469.1045 6805.0319 82.6159 -67706.6501 -690.6723 0.0000 0.0000 21921.4589 -27237.8456 309.7832 -49159.3045 -27065.6238 309.8291 219.0905 227.0546 312052.0749 17.7591 17.5947 WRITING COORDINATES TO DCD FILE AT STEP 45990000 WRITING COORDINATES TO RESTART FILE AT STEP 45990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45990000 130.899 -415.397 -164.664 -415.397 238.859 -189.37 -164.664 -189.37 238.962 GPRESSURE: 45990000 212.308 -402.712 -322.188 -427.915 141.847 -65.5433 -0.0967578 -351 268.106 PRESSAVG: 45990000 45.3126 -5.12863 5.87835 -5.12863 -34.8751 5.31259 5.87835 5.31259 2.52631 GPRESSAVG: 45990000 46.1234 -3.77747 5.592 -4.82505 -34.3834 4.80332 7.54075 7.34577 2.52197 TIMING: 45990000 CPU: 43240.3, 0.00894852/step Wall: 43240.3, 0.00894852/step, 9.96766 hours remaining, 3762.855469 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: 45990000 1875.8130 10422.8904 6860.8558 70.0182 -68015.2475 -225.8056 0.0000 0.0000 21814.1212 -27197.3544 308.2664 -49011.4756 -27024.2852 309.9157 202.9065 207.4203 312050.4568 4.3213 4.7540 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45990000 PRESSURE: 45990500 320.224 -179.305 368.11 -179.305 -363.793 -75.0279 368.11 -75.0279 -642.635 GPRESSURE: 45990500 124.622 -172.646 432.998 -320.893 -284.184 -113.498 434.127 -66.0189 -528.989 PRESSAVG: 45990500 105.627 -44.9066 -8.92499 -44.9066 -38.2963 -18.4688 -8.92499 -18.4688 -11.954 GPRESSAVG: 45990500 105.704 -45.5938 -9.85593 -43.1199 -38.7485 -15.3556 -10.59 -17.042 -10.7549 TIMING: 45990500 CPU: 43244.8, 0.00890729/step Wall: 43244.8, 0.00890729/step, 9.92049 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45990500 1920.9801 10345.6144 6858.1001 79.8901 -68082.7751 -492.4353 0.0000 0.0000 21918.1817 -27452.4441 309.7369 -49370.6258 -27282.1968 309.3464 -228.7347 -229.5170 310055.2587 18.4587 18.7335 LDB: ============= START OF LOAD BALANCING ============== 43250.3 LDB: ============== END OF LOAD BALANCING =============== 43250.3 LDB: =============== DONE WITH MIGRATION ================ 43250.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43250.6 LDB: Largest compute 2605 load 0.035582 is 11.8% of average load 0.301391 LDB: Average compute 0.011338 is 3.8% of average load 0.301391 LDB: TIME 43250.6 LOAD: AVG 0.301391 MAX 0.322205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43250.6 LOAD: AVG 0.301391 MAX 0.322205 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43250.6 LOAD: AVG 0.301391 MAX 0.318866 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43250.6 LDB: =============== DONE WITH MIGRATION ================ 43250.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45991000 -352.253 54.7033 -92.5395 54.7033 30.6935 -312.201 -92.5395 -312.201 624.19 GPRESSURE: 45991000 -291.188 -71.4662 142.973 83.6632 -61.2812 -287.331 -68.1078 -266.527 671.33 PRESSAVG: 45991000 60.3925 -34.8108 75.4531 -34.8108 48.2094 -25.4783 75.4531 -25.4783 20.1822 GPRESSAVG: 45991000 59.9636 -35.2473 77.1903 -34.7681 45.5168 -27.1209 75.8208 -25.8265 18.954 TIMING: 45991000 CPU: 43249.2, 0.00894463/step Wall: 43249.2, 0.00894463/step, 9.96084 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45991000 1889.4572 10307.0963 6796.4890 79.8133 -67888.5230 -372.4510 0.0000 0.0000 21734.0140 -27454.1043 307.1343 -49188.1183 -27282.9437 309.6181 100.8766 106.2872 312238.8899 42.9280 41.4781 PRESSURE: 45991500 160.09 311.917 -224.47 311.917 -241.671 509.649 -224.47 509.649 73.2335 GPRESSURE: 45991500 297.569 374.207 -250.673 486.364 -274.652 483.475 -53.3896 365.14 43.3459 PRESSAVG: 45991500 9.8201 -43.3006 22.6317 -43.3006 -30.3823 49.1359 22.6317 49.1359 0.331462 GPRESSAVG: 45991500 11.1495 -43.5157 21.8142 -42.2308 -32.5224 49.1193 21.5631 47.5849 -0.467191 TIMING: 45991500 CPU: 43253.7, 0.0089239/step Wall: 43253.7, 0.0089239/step, 9.93651 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45991500 1890.0366 10483.8146 6878.3097 77.2642 -67724.0296 -489.0792 0.0000 0.0000 21771.2987 -27112.3850 307.6612 -48883.6837 -26939.4707 308.8642 -2.7826 22.0877 313486.7311 -6.7436 -7.2801 PRESSURE: 45992000 243.99 -635.189 168.197 -635.189 128.841 -169.235 168.197 -169.235 -347.291 GPRESSURE: 45992000 294.509 -416.751 115.309 -626.192 162.642 -86.3808 42.7994 -241.585 -321.693 PRESSAVG: 45992000 -67.2726 -57.4125 -40.8787 -57.4125 55.3477 53.1561 -40.8787 53.1561 6.52758 GPRESSAVG: 45992000 -68.2798 -58.4319 -40.1764 -57.0147 57.762 54.4269 -42.7303 54.1267 6.95281 TIMING: 45992000 CPU: 43258.1, 0.0088877/step Wall: 43258.1, 0.0088877/step, 9.89498 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45992000 1845.1664 10382.2661 6865.8403 85.8722 -67636.0107 -652.7374 0.0000 0.0000 21773.9048 -27335.6984 307.6980 -49109.6031 -27168.5523 309.4275 8.5131 45.1527 311529.8311 -1.7991 -1.1883 PRESSURE: 45992500 -1074.69 44.544 412.749 44.544 -395.846 140.087 412.749 140.087 62.7034 GPRESSURE: 45992500 -917.426 -44.0409 297.97 43.1611 -486.819 150.909 358.638 153.214 20.9323 PRESSAVG: 45992500 1.00635 10.0006 8.6348 10.0006 -76.1797 -22.7572 8.6348 -22.7572 -1.2629 GPRESSAVG: 45992500 -0.803367 9.64658 8.59254 9.24994 -78.6788 -22.1728 6.29911 -23.1145 -2.21696 TIMING: 45992500 CPU: 43262.6, 0.00893037/step Wall: 43262.6, 0.00893037/step, 9.94124 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45992500 1897.0382 10377.1036 6823.9656 95.7537 -67481.4939 -832.3582 0.0000 0.0000 22054.6512 -27065.3396 311.6654 -49119.9909 -26890.9735 309.2400 -469.2782 -461.1044 312593.6202 -25.4787 -27.2330 LDB: ============= START OF LOAD BALANCING ============== 43264.5 LDB: ============== END OF LOAD BALANCING =============== 43264.5 LDB: =============== DONE WITH MIGRATION ================ 43264.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43264.9 LDB: Largest compute 101 load 0.037364 is 12.4% of average load 0.301933 LDB: Average compute 0.011353 is 3.8% of average load 0.301933 LDB: TIME 43264.9 LOAD: AVG 0.301933 MAX 0.329655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43264.9 LOAD: AVG 0.301933 MAX 0.329655 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43264.9 LOAD: AVG 0.301933 MAX 0.319421 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43264.9 LDB: =============== DONE WITH MIGRATION ================ 43264.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45993000 85.8991 -72.7044 220.486 -72.7044 -610.674 24.9284 220.486 24.9284 -427.535 GPRESSURE: 45993000 -64.8808 -181.798 309.845 -142.716 -469.371 -28.6979 20.9853 -59.8563 -381.059 PRESSAVG: 45993000 30.534 -55.4876 31.0107 -55.4876 30.6327 -25.9639 31.0107 -25.9639 -11.423 GPRESSAVG: 45993000 30.6956 -56.2099 29.2775 -56.611 31.2686 -25.2023 31.8965 -25.7088 -13.328 TIMING: 45993000 CPU: 43267.1, 0.0089112/step Wall: 43267.1, 0.0089112/step, 9.91867 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45993000 1850.3024 10498.3652 6930.8617 86.1636 -67527.6932 -602.6209 0.0000 0.0000 21974.5082 -26790.1130 310.5329 -48764.6213 -26622.4759 311.4036 -317.4365 -305.1038 312592.6267 16.5812 16.2121 PRESSURE: 45993500 -305.769 -136.738 68.8393 -136.738 18.1601 293.582 68.8393 293.582 533.936 GPRESSURE: 45993500 -231.01 79.5247 -107.297 -27.3212 -40.5112 225.721 249.763 193.496 611.408 PRESSAVG: 45993500 2.26008 0.848395 -1.08577 0.848395 -7.84235 -19.5397 -1.08577 -19.5397 -44.5367 GPRESSAVG: 45993500 2.827 -0.0676348 0.559902 -0.966118 -9.24397 -19.523 -3.88303 -20.1326 -43.6146 TIMING: 45993500 CPU: 43271.5, 0.00887598/step Wall: 43271.5, 0.00887598/step, 9.87823 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45993500 1853.4800 10375.7692 6852.3528 82.5114 -67571.5900 -569.6511 0.0000 0.0000 22090.1355 -26886.9922 312.1669 -48977.1277 -26715.8569 313.0723 82.1091 113.2957 311849.8269 -16.7063 -16.6772 PRESSURE: 45994000 -552.656 -24.8077 -16.9146 -24.8077 38.2518 -88.9458 -16.9146 -88.9458 106.719 GPRESSURE: 45994000 -495.415 -109.906 -138.541 1.69168 -81.1171 19.5309 -60.6012 -133.19 232.435 PRESSAVG: 45994000 11.9508 -79.4565 20.5463 -79.4565 -64.8667 -7.44325 20.5463 -7.44325 2.68897 GPRESSAVG: 45994000 12.2274 -79.286 21.1994 -79.7154 -63.6717 -7.54279 22.8843 -6.07697 2.35548 TIMING: 45994000 CPU: 43276, 0.00895717/step Wall: 43276, 0.00895716/step, 9.96733 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45994000 1884.0601 10324.0609 6914.4323 86.3442 -67688.5853 -571.7222 0.0000 0.0000 21840.4591 -27210.9508 308.6386 -49051.4099 -27042.3108 311.2462 -135.8949 -114.6990 311798.1817 -16.7423 -16.3629 LDB: ============= START OF LOAD BALANCING ============== 43278.8 LDB: ============== END OF LOAD BALANCING =============== 43278.8 LDB: =============== DONE WITH MIGRATION ================ 43278.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43279.2 LDB: Largest compute 112 load 0.035807 is 11.9% of average load 0.301201 LDB: Average compute 0.011376 is 3.8% of average load 0.301201 LDB: TIME 43279.2 LOAD: AVG 0.301201 MAX 0.325366 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43279.2 LOAD: AVG 0.301201 MAX 0.325366 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43279.2 LOAD: AVG 0.301201 MAX 0.318687 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43279.2 LDB: =============== DONE WITH MIGRATION ================ 43279.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45994500 53.4213 -97.3512 152.865 -97.3512 -508.652 -0.670555 152.865 -0.670555 538.069 GPRESSURE: 45994500 23.0494 -55.4944 204.987 -82.3208 -405.005 79.239 109.535 98.3513 546.974 PRESSAVG: 45994500 85.8141 -54.8055 24.2834 -54.8055 -57.3396 1.24365 24.2834 1.24365 -26.1752 GPRESSAVG: 45994500 87.0831 -54.0647 27.3377 -55.0349 -58.2755 1.42465 23.1473 0.0316076 -26.0832 TIMING: 45994500 CPU: 43280.5, 0.00902277/step Wall: 43280.5, 0.00902277/step, 10.0391 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45994500 1775.8190 10321.2918 6837.1566 69.7772 -68095.3283 -448.5611 0.0000 0.0000 22051.4364 -27488.4083 311.6200 -49539.8447 -27316.4076 310.1796 27.6130 55.0062 310173.1774 0.7664 0.9082 WRITING COORDINATES TO DCD FILE AT STEP 45995000 WRITING COORDINATES TO RESTART FILE AT STEP 45995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 45995000 42.855 23.8571 163.104 23.8571 -348.096 -325.411 163.104 -325.411 -81.2703 GPRESSURE: 45995000 84.3313 18.2421 173.906 -90.6653 -271.267 -355.871 109.749 -170.899 -172.363 PRESSAVG: 45995000 57.3526 -68.0807 -53.7276 -68.0807 -54.219 8.49058 -53.7276 8.49058 -5.2912 GPRESSAVG: 45995000 55.844 -67.11 -53.4026 -67.5441 -52.3779 8.22593 -54.04 8.2227 -5.43119 TIMING: 45995000 CPU: 43285, 0.00903789/step Wall: 43285, 0.00903789/step, 10.0547 hours remaining, 3762.855469 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: 45995000 1901.0349 10511.1854 6891.3299 96.0073 -67894.3584 -647.3806 0.0000 0.0000 21818.2361 -27323.9455 308.3245 -49142.1816 -27161.9676 309.7769 -128.8372 -119.7661 310913.9013 -0.7192 -0.6550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45995000 PRESSURE: 45995500 -491.567 570.442 -206.676 570.442 46.4364 -17.4814 -206.676 -17.4814 54.9123 GPRESSURE: 45995500 -508.976 452.899 -342.387 525.746 -8.9534 -50.5331 -119.719 87.4437 182.18 PRESSAVG: 45995500 -49.498 -16.2714 22.271 -16.2714 87.1216 -4.51348 22.271 -4.51348 33.6637 GPRESSAVG: 45995500 -50.0392 -16.7153 21.2492 -18.7453 86.8881 -5.5319 22.8782 -2.87871 34.3388 TIMING: 45995500 CPU: 43289.5, 0.00894218/step Wall: 43289.5, 0.00894218/step, 9.94693 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45995500 1928.0527 10341.1130 6857.1510 81.1801 -67638.0229 -665.1448 0.0000 0.0000 21899.4978 -27196.1730 309.4729 -49095.6708 -27024.7639 310.1799 -130.0728 -111.9166 310597.2670 23.7624 23.7292 LDB: ============= START OF LOAD BALANCING ============== 43293.2 LDB: ============== END OF LOAD BALANCING =============== 43293.2 LDB: =============== DONE WITH MIGRATION ================ 43293.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43293.6 LDB: Largest compute 280 load 0.036693 is 12.2% of average load 0.301140 LDB: Average compute 0.011365 is 3.8% of average load 0.301140 LDB: TIME 43293.6 LOAD: AVG 0.30114 MAX 0.319121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43293.6 LOAD: AVG 0.30114 MAX 0.319121 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43293.6 LOAD: AVG 0.30114 MAX 0.319121 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43293.6 LDB: =============== DONE WITH MIGRATION ================ 43293.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 45996000 -176.338 -219.487 135.529 -219.487 400.818 207.068 135.529 207.068 98.4549 GPRESSURE: 45996000 4.15841 -219.256 -44.069 23.6491 391.53 254.29 10.0717 125.2 3.39361 PRESSAVG: 45996000 12.2658 -38.5886 -33.0703 -38.5886 24.6441 -32.4072 -33.0703 -32.4072 -0.0168913 GPRESSAVG: 45996000 11.2881 -40.0943 -31.4676 -34.4465 26.2774 -32.5335 -34.2804 -31.2552 -1.46703 TIMING: 45996000 CPU: 43294, 0.00896848/step Wall: 43294, 0.00896848/step, 9.97494 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45996000 1880.5742 10415.6543 6893.3683 95.6079 -68088.4010 -341.9325 0.0000 0.0000 22010.2304 -27134.8984 311.0377 -49145.1288 -26968.8884 311.1388 107.6450 133.0273 310243.7989 12.2977 12.0328 PRESSURE: 45996500 -119.693 -101.607 78.8857 -101.607 -305.91 548 78.8857 548 -182.688 GPRESSURE: 45996500 -170.992 -160.078 57.5064 -60.0795 -240.753 511.202 -124.156 417.827 -90.5428 PRESSAVG: 45996500 -68.9124 -42.4472 -4.0227 -42.4472 35.081 44.5364 -4.0227 44.5364 20.3852 GPRESSAVG: 45996500 -69.7349 -43.7874 -5.52693 -42.4735 34.2914 43.3898 -4.65864 44.0863 21.7837 TIMING: 45996500 CPU: 43298.4, 0.00899119/step Wall: 43298.4, 0.00899119/step, 9.99896 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45996500 1904.3645 10290.3835 6824.6350 86.9503 -67542.2183 -749.9397 0.0000 0.0000 22050.9176 -27134.9071 311.6127 -49185.8247 -26956.2845 310.8384 -202.7638 -167.4290 310601.6410 -4.4820 -4.5532 PRESSURE: 45997000 -130.077 -300.632 -48.0098 -300.632 311.403 0.399083 -48.0098 0.399083 211.887 GPRESSURE: 45997000 34.6807 -328.558 -111.742 -225.293 352.19 -140.24 -118.547 -126.91 70.3719 PRESSAVG: 45997000 44.5525 -45.0803 -51.5386 -45.0803 -5.12623 5.5218 -51.5386 5.5218 26.1886 GPRESSAVG: 45997000 44.8237 -44.1354 -52.5372 -43.4891 -6.04828 5.27845 -48.827 6.85233 25.2523 TIMING: 45997000 CPU: 43302.9, 0.00889469/step Wall: 43302.9, 0.00889469/step, 9.8904 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45997000 1906.4862 10408.6625 6834.4344 83.2613 -67863.0036 -460.3996 0.0000 0.0000 21938.6678 -27151.8911 310.0264 -49090.5589 -26986.5180 310.2263 131.0708 152.4143 312067.0618 21.8716 21.3426 LDB: ============= START OF LOAD BALANCING ============== 43307.5 LDB: ============== END OF LOAD BALANCING =============== 43307.5 LDB: =============== DONE WITH MIGRATION ================ 43307.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43307.9 LDB: Largest compute 280 load 0.043759 is 14.5% of average load 0.301079 LDB: Average compute 0.011353 is 3.8% of average load 0.301079 LDB: TIME 43307.9 LOAD: AVG 0.301079 MAX 0.330919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43307.9 LOAD: AVG 0.301079 MAX 0.330919 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43307.9 LOAD: AVG 0.301079 MAX 0.317101 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43307.9 LDB: =============== DONE WITH MIGRATION ================ 43307.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 45997500 -20.9575 -65.9688 24.9834 -65.9688 -479.209 217.105 24.9834 217.105 158.949 GPRESSURE: 45997500 -10.8731 75.2951 46.1731 -69.572 -357.373 259.303 67.9358 282.041 79.4941 PRESSAVG: 45997500 -24.8251 -17.0402 -80.2241 -17.0402 11.9748 20.8172 -80.2241 20.8172 -2.04634 GPRESSAVG: 45997500 -25.9292 -17.8034 -79.5603 -17.5233 12.2473 22.787 -76.9259 19.8972 -3.15731 TIMING: 45997500 CPU: 43307.4, 0.00901167/step Wall: 43307.4, 0.00901167/step, 10.0192 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45997500 1859.6263 10328.1223 6778.3118 77.4106 -67742.3545 -605.3249 0.0000 0.0000 22065.8373 -27238.3710 311.8235 -49304.2084 -27061.0658 311.0212 -113.7392 -96.2505 310649.6292 -4.9655 -5.6131 PRESSURE: 45998000 103.867 48.0737 -20.0787 48.0737 400.102 -94.7319 -20.0787 -94.7319 -249.231 GPRESSURE: 45998000 170.202 0.553783 48.2229 -19.3379 397.522 83.0692 -5.09093 -103.508 -251.21 PRESSAVG: 45998000 -61.4098 -1.35331 27.4799 -1.35331 57.018 -37.7251 27.4799 -37.7251 -8.04898 GPRESSAVG: 45998000 -60.2469 -1.22549 29.3353 -1.46293 58.6545 -38.6751 26.9208 -36.4513 -6.8649 TIMING: 45998000 CPU: 43311.9, 0.00894995/step Wall: 43311.9, 0.00894995/step, 9.94936 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45998000 1872.8782 10264.5787 6780.5272 97.9957 -67481.7595 -624.4506 0.0000 0.0000 21866.8022 -27223.4282 309.0108 -49090.2303 -27060.6912 310.0336 84.9128 105.5046 311455.8666 -4.1469 -2.8191 PRESSURE: 45998500 226.175 321.965 601.274 321.965 139.7 73.5049 601.274 73.5049 392.119 GPRESSURE: 45998500 423.736 187.444 592.403 341.648 90.5992 119.699 535.558 -36.0143 329.552 PRESSAVG: 45998500 -83.8273 -13.9617 -20.6826 -13.9617 69.7642 -20.1614 -20.6826 -20.1614 -28.4459 GPRESSAVG: 45998500 -83.5191 -12.6722 -20.8717 -11.9 68.7811 -17.0682 -18.4892 -19.4395 -27.7832 TIMING: 45998500 CPU: 43316.3, 0.00890152/step Wall: 43316.3, 0.00890152/step, 9.89428 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45998500 1910.4226 10304.1269 6953.9584 77.9272 -67630.5034 -591.7177 0.0000 0.0000 21927.7298 -27048.0562 309.8718 -48975.7860 -26881.1000 310.3386 252.6644 281.2957 310879.2918 -14.1697 -14.1738 LDB: ============= START OF LOAD BALANCING ============== 43321.8 LDB: ============== END OF LOAD BALANCING =============== 43321.8 LDB: =============== DONE WITH MIGRATION ================ 43321.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43322.2 LDB: Largest compute 2510 load 0.039147 is 13.1% of average load 0.299769 LDB: Average compute 0.011332 is 3.8% of average load 0.299769 LDB: TIME 43322.2 LOAD: AVG 0.299769 MAX 0.32036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43322.2 LOAD: AVG 0.299769 MAX 0.32036 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43322.2 LOAD: AVG 0.299769 MAX 0.3175 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43322.2 LDB: =============== DONE WITH MIGRATION ================ 43322.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 45999000 -62.2414 -34.3051 37.2312 -34.3051 368.486 -64.4497 37.2312 -64.4497 26.0308 GPRESSURE: 45999000 53.7359 -21.3715 23.8864 -73.1526 421.062 -38.2457 -10.9227 -149.531 -32.0245 PRESSAVG: 45999000 -47.2452 26.7384 54.1684 26.7384 26.9132 29.7619 54.1684 29.7619 -4.4519 GPRESSAVG: 45999000 -47.4083 26.7997 54.4716 25.6599 25.1307 29.8677 53.9207 28.4621 -5.54936 TIMING: 45999000 CPU: 43320.8, 0.00893437/step Wall: 43320.8, 0.00893437/step, 9.92956 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45999000 1959.1991 10259.2035 6881.4083 76.9959 -67681.5747 -500.8667 0.0000 0.0000 21956.6447 -27048.9899 310.2804 -49005.6346 -26880.0005 311.1849 110.7583 147.5910 311535.6132 -8.2613 -9.2756 PRESSURE: 45999500 807.701 -4.62188 -8.99601 -4.62188 -47.7673 399.779 -8.99601 399.779 652.52 GPRESSURE: 45999500 804.033 102.809 67.8167 101.235 130.565 281.985 -83.6859 545.219 521.794 PRESSAVG: 45999500 -0.121682 27.6949 16.4681 27.6949 6.32124 -49.0789 16.4681 -49.0789 -8.61933 GPRESSAVG: 45999500 0.448235 27.074 16.8209 28.2296 7.8754 -50.2377 15.3501 -47.2646 -8.75483 TIMING: 45999500 CPU: 43325.3, 0.00893303/step Wall: 43325.3, 0.00893303/step, 9.92683 hours remaining, 3762.855469 MB of memory in use. ENERGY: 45999500 1939.0368 10361.5740 6862.1733 82.0746 -67789.3678 -464.1507 0.0000 0.0000 22042.2304 -26966.4294 311.4899 -49008.6598 -26800.1672 311.7421 470.8179 485.4639 310710.9829 -0.8066 -0.1437 PRESSURE: 46000000 -287.789 -178.957 261.803 -178.957 -27.6743 -278.565 261.803 -278.565 605.663 GPRESSURE: 46000000 -157.49 -171.009 218.501 -405.948 -7.82167 -39.7619 143.122 -362.533 573.915 PRESSAVG: 46000000 -11.3208 31.23 18.6264 31.23 16.5166 -52.4169 18.6264 -52.4169 -1.43638 GPRESSAVG: 46000000 -10.8628 30.1301 18.628 30.109 17.1689 -51.0207 16.0942 -50.6294 -1.41777 TIMING: 46000000 CPU: 43329.8, 0.00902272/step Wall: 43329.8, 0.00902272/step, 10.0252 hours remaining, 3762.855469 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: 46000000 1842.3623 10387.7178 6853.7324 84.3066 -67670.2953 -633.3801 0.0000 0.0000 21949.3685 -27186.1878 310.1776 -49135.5563 -27014.6718 310.6978 96.7332 136.2011 312667.8081 1.2531 1.6295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000000 WRITING COORDINATES TO DCD FILE AT STEP 46000000 WRITING COORDINATES TO RESTART FILE AT STEP 46000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000500 504.762 253.516 12.7696 253.516 -210.995 68.8654 12.7696 68.8654 289.786 GPRESSURE: 46000500 445.554 219.302 101.372 151.587 -73.1987 -15.4382 166.797 150.203 310.922 PRESSAVG: 46000500 14.2857 15.0036 -6.9608 15.0036 -7.31649 -12.1234 -6.9608 -12.1234 1.87785 GPRESSAVG: 46000500 12.0113 17.2083 -4.49015 14.6433 -6.87663 -12.8147 -5.7147 -10.2593 1.15868 TIMING: 46000500 CPU: 43334.3, 0.00901198/step Wall: 43334.3, 0.00901198/step, 10.0121 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46000500 1868.6769 10154.6005 6875.8213 88.6789 -67676.3385 -550.2285 0.0000 0.0000 21914.2256 -27324.5638 309.6810 -49238.7894 -27157.0120 310.0357 194.5176 227.7593 310937.0428 2.9490 2.0978 LDB: ============= START OF LOAD BALANCING ============== 43336.2 LDB: ============== END OF LOAD BALANCING =============== 43336.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43336.2 LDB: ============= START OF LOAD BALANCING ============== 43336.6 LDB: Largest compute 116 load 0.036409 is 12.1% of average load 0.301643 LDB: Average compute 0.011376 is 3.8% of average load 0.301643 LDB: TIME 43336.6 LOAD: AVG 0.301643 MAX 0.325916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43336.6 LOAD: AVG 0.301643 MAX 0.325916 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43336.6 LOAD: AVG 0.301643 MAX 0.319418 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43336.6 LDB: =============== DONE WITH MIGRATION ================ 43336.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46001000 -192.965 -126.428 71.5788 -126.428 288.621 99.4429 71.5788 99.4429 -342.053 GPRESSURE: 46001000 -139.739 -38.4863 -67.2799 -235.154 204.207 38.0838 -35.5688 247.215 -227.002 PRESSAVG: 46001000 -99.1969 38.2604 -25.0287 38.2604 57.4505 46.6838 -25.0287 46.6838 -22.307 GPRESSAVG: 46001000 -100.811 36.0684 -25.4109 38.3653 57.5672 46.7002 -26.1359 47.6888 -22.1818 TIMING: 46001000 CPU: 43338.8, 0.00905179/step Wall: 43338.8, 0.00905179/step, 10.055 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46001000 1934.1572 10364.9742 6866.9511 78.6273 -67559.6085 -708.9169 0.0000 0.0000 21819.4426 -27204.3731 308.3416 -49023.8157 -27028.5020 310.6996 -82.1323 -54.1782 310798.5330 -21.3511 -21.8087 PRESSURE: 46001500 -297.195 -1.09697 249.16 -1.09697 251.215 -36.2917 249.16 -36.2917 -32.1431 GPRESSURE: 46001500 -343.667 75.5843 368.035 54.9362 127.18 142.137 333.801 -97.3792 130.378 PRESSAVG: 46001500 -0.681283 50.3141 -11.2645 50.3141 21.901 38.9357 -11.2645 38.9357 20.221 GPRESSAVG: 46001500 -1.31383 50.9111 -13.2268 47.6219 20.6219 38.9246 -9.78237 40.6549 20.206 TIMING: 46001500 CPU: 43343.3, 0.00905599/step Wall: 43343.3, 0.00905599/step, 10.0584 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46001500 1879.3967 10409.3971 6867.0464 93.2185 -67652.6571 -715.5776 0.0000 0.0000 21744.2364 -27374.9396 307.2788 -49119.1760 -27211.5838 310.0814 -26.0410 -28.7028 311279.1938 13.8136 13.1713 PRESSURE: 46002000 222.419 -110.752 344.229 -110.752 -116.416 -62.4853 344.229 -62.4853 326.352 GPRESSURE: 46002000 94.0582 -143.6 185.256 -112.288 73.1385 -115.589 284.64 -120.818 305.627 PRESSAVG: 46002000 -13.8485 -23.1787 -10.1116 -23.1787 22.006 -17.3329 -10.1116 -17.3329 5.88825 GPRESSAVG: 46002000 -13.9406 -22.6203 -11.0659 -20.1588 21.3103 -17.255 -11.215 -15.6013 4.20665 TIMING: 46002000 CPU: 43347.9, 0.0090493/step Wall: 43347.9, 0.0090493/step, 10.0498 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46002000 1849.9978 10302.4510 6929.7345 82.0471 -67972.4708 -580.3975 0.0000 0.0000 21957.1995 -27431.4385 310.2883 -49388.6380 -27259.6783 309.0289 144.1185 157.6080 310119.5141 4.6819 3.8588 LDB: ============= START OF LOAD BALANCING ============== 43350.7 LDB: ============== END OF LOAD BALANCING =============== 43350.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43350.7 LDB: ============= START OF LOAD BALANCING ============== 43351.1 LDB: Largest compute 118 load 0.036417 is 12.1% of average load 0.301347 LDB: Average compute 0.011372 is 3.8% of average load 0.301347 LDB: TIME 43351.1 LOAD: AVG 0.301347 MAX 0.327616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43351.1 LOAD: AVG 0.301347 MAX 0.327616 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43351.1 LOAD: AVG 0.301347 MAX 0.318824 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43351.1 LDB: =============== DONE WITH MIGRATION ================ 43351.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46002500 806.864 60.3524 324.692 60.3524 165.856 -33.7147 324.692 -33.7147 132.06 GPRESSURE: 46002500 757.2 106.008 351.291 43.1017 196.68 -9.25724 407.224 -100.996 196.055 PRESSAVG: 46002500 -67.0725 -20.3041 27.4698 -20.3041 39.382 -2.10937 27.4698 -2.10937 3.44893 GPRESSAVG: 46002500 -67.0609 -21.4858 26.7501 -23.5066 39.5231 -2.60199 25.2761 0.338679 3.25496 TIMING: 46002500 CPU: 43352.4, 0.00907337/step Wall: 43352.4, 0.00907337/step, 10.0752 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46002500 1891.0116 10367.7854 6877.8778 74.5830 -67866.3226 -611.9851 0.0000 0.0000 22048.1231 -27218.9267 311.5732 -49267.0498 -27040.1098 309.8353 368.2598 383.3118 309852.2692 -8.0805 -8.0943 PRESSURE: 46003000 904.316 -51.7239 287.731 -51.7239 135.077 54.0092 287.731 54.0092 696.263 GPRESSURE: 46003000 826.064 -198.982 303.383 -25.3636 253.022 -28.4645 207.281 45.5699 707.23 PRESSAVG: 46003000 -49.8138 -8.32982 36.6717 -8.32982 31.451 -33.4137 36.6717 -33.4137 -9.3731 GPRESSAVG: 46003000 -50.0249 -7.02325 36.688 -7.05684 32.8767 -33.679 40.1165 -34.115 -9.3388 TIMING: 46003000 CPU: 43356.9, 0.00903196/step Wall: 43356.9, 0.00903196/step, 10.028 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46003000 1847.3003 10283.5894 6916.3179 96.1630 -67899.5334 -537.2836 0.0000 0.0000 22027.1809 -27266.2655 311.2772 -49293.4465 -27093.3381 310.7926 578.5517 595.4388 310865.1151 -9.2453 -8.8290 PRESSURE: 46003500 -238.452 44.6855 -220.655 44.6855 -123.618 22.1033 -220.655 22.1033 108.989 GPRESSURE: 46003500 -324.336 -23.554 -116.386 -82.3083 -21.1774 -85.8281 42.7465 -15.899 129.739 PRESSAVG: 46003500 -6.20169 -10.2753 0.0128456 -10.2753 58.1805 73.6582 0.0128457 73.6582 5.65569 GPRESSAVG: 46003500 -5.1228 -10.055 0.0363679 -9.27601 57.937 71.4053 -0.509887 74.0515 5.61934 TIMING: 46003500 CPU: 43361.4, 0.00894693/step Wall: 43361.4, 0.00894693/step, 9.93233 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46003500 1912.6206 10406.0308 6899.3901 82.7052 -67686.1561 -597.5146 0.0000 0.0000 22042.5346 -26940.3895 311.4942 -48982.9241 -26772.1515 311.2674 -84.3603 -71.9249 311403.3355 19.2115 19.4778 LDB: ============= START OF LOAD BALANCING ============== 43365.1 LDB: ============== END OF LOAD BALANCING =============== 43365.1 LDB: =============== DONE WITH MIGRATION ================ 43365.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43365.5 LDB: Largest compute 116 load 0.036378 is 12.1% of average load 0.301627 LDB: Average compute 0.011383 is 3.8% of average load 0.301627 LDB: TIME 43365.5 LOAD: AVG 0.301627 MAX 0.326324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43365.5 LOAD: AVG 0.301627 MAX 0.326324 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43365.5 LOAD: AVG 0.301627 MAX 0.319633 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43365.5 LDB: =============== DONE WITH MIGRATION ================ 43365.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46004000 -409.481 -172.483 308.281 -172.483 -72.3294 167.531 308.281 167.531 -96.0158 GPRESSURE: 46004000 -397.605 46.5378 333.007 -256.933 -126.316 215.426 299.742 157.401 17.8962 PRESSAVG: 46004000 -41.4629 -5.23727 35.3498 -5.23727 79.6388 -44.8497 35.3498 -44.8497 -27.1735 GPRESSAVG: 46004000 -42.7238 -3.96821 36.6654 -6.35598 78.5659 -44.9362 35.047 -45.4385 -26.9284 TIMING: 46004000 CPU: 43365.9, 0.00896441/step Wall: 43365.9, 0.00896441/step, 9.9505 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46004000 1845.7999 10545.9173 6936.1030 105.8097 -67559.1037 -856.4691 0.0000 0.0000 21923.4477 -27058.4952 309.8113 -48981.9429 -26891.6266 311.4768 -192.6088 -168.6749 310925.1429 3.6674 2.9712 PRESSURE: 46004500 12.2049 193.931 16.2303 193.931 192.266 -113.909 16.2303 -113.909 -211.046 GPRESSURE: 46004500 -128.103 291.913 121.688 227.811 166.121 -37.8608 -186.798 3.90189 -52.672 PRESSAVG: 46004500 -4.36112 -9.76495 -10.5723 -9.76495 14.3178 28.514 -10.5723 28.514 0.416704 GPRESSAVG: 46004500 -5.23969 -9.24675 -9.12055 -8.44819 15.2826 26.8343 -9.50872 31.4867 1.93768 TIMING: 46004500 CPU: 43370.4, 0.00899712/step Wall: 43370.4, 0.00899712/step, 9.98556 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46004500 1844.3458 10295.0898 6913.4300 83.9926 -67764.5701 -517.3009 0.0000 0.0000 21809.3690 -27335.6439 308.1992 -49145.0129 -27166.5338 309.7363 -2.1917 -4.8846 312049.4049 3.4578 3.9935 WRITING COORDINATES TO DCD FILE AT STEP 46005000 WRITING COORDINATES TO RESTART FILE AT STEP 46005000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46005000 -303.57 356.765 -27.0371 356.765 -514.278 -164.537 -27.0371 -164.537 -36.6598 GPRESSURE: 46005000 -285.772 266.843 -97.9973 343.662 -453.723 -36.258 52.2182 -135.463 -82.3904 PRESSAVG: 46005000 -52.1862 -23.9722 66.6621 -23.9722 35.7813 81.8822 66.6621 81.8822 -11.5337 GPRESSAVG: 46005000 -53.2404 -23.8423 64.0466 -23.9385 37.937 82.3782 66.6035 77.164 -11.3721 TIMING: 46005000 CPU: 43375, 0.00925516/step Wall: 43375, 0.00925516/step, 10.2707 hours remaining, 3762.855469 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: 46005000 1821.8232 10410.4646 6818.9330 79.2153 -67826.0937 -578.9033 0.0000 0.0000 21920.6635 -27353.8975 309.7720 -49274.5610 -27181.8135 309.2178 -284.8358 -273.9618 311699.8841 -9.3129 -8.8919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46005000 WRITING VELOCITIES TO RESTART FILE AT STEP 46005000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 43379.6 LDB: ============== END OF LOAD BALANCING =============== 43379.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43379.6 LDB: ============= START OF LOAD BALANCING ============== 43380 LDB: Largest compute 96 load 0.036651 is 12.1% of average load 0.302296 LDB: Average compute 0.011390 is 3.8% of average load 0.302296 LDB: TIME 43380 LOAD: AVG 0.302296 MAX 0.325981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43380 LOAD: AVG 0.302296 MAX 0.325981 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43380 LOAD: AVG 0.302296 MAX 0.320305 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43380 LDB: =============== DONE WITH MIGRATION ================ 43380 Info: useSync: 1 useProxySync: 0 PRESSURE: 46005500 -49.0767 -369.241 142.23 -369.241 128.802 -30.3799 142.23 -30.3799 -344.036 GPRESSURE: 46005500 51.6775 -361.129 107.435 -359.069 94.9024 -14.1008 286.571 64.9885 -324.053 PRESSAVG: 46005500 8.00101 -14.7321 68.6931 -14.7321 58.6495 -7.15989 68.6931 -7.15989 8.98155 GPRESSAVG: 46005500 7.98986 -14.0346 68.6193 -13.0444 57.7872 -8.86615 70.4025 -3.63204 8.44414 TIMING: 46005500 CPU: 43379.5, 0.00904057/step Wall: 43379.5, 0.00904057/step, 10.0313 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46005500 1966.4441 10353.1605 6897.2552 74.9586 -68025.7847 -583.9478 0.0000 0.0000 21846.4631 -27471.4509 308.7234 -49317.9140 -27299.4180 309.1972 -88.1035 -59.1575 309809.8955 25.2107 24.7404 PRESSURE: 46006000 272.872 17.0926 -107.643 17.0926 -94.8029 98.1903 -107.643 98.1903 704.535 GPRESSURE: 46006000 258.134 150.981 116.1 -46.0351 -22.0177 178.161 -55.0295 78.0664 637.29 PRESSAVG: 46006000 4.25808 18.8868 -9.81183 18.8868 17.5307 37.5064 -9.81183 37.5064 -6.40657 GPRESSAVG: 46006000 4.30247 17.2537 -9.61129 18.9017 19.0512 36.7266 -10.2094 35.8752 -8.01023 TIMING: 46006000 CPU: 43384, 0.00888625/step Wall: 43384, 0.00888625/step, 9.8588 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46006000 1836.0190 10266.0647 6882.0089 101.7797 -67910.9595 -635.6721 0.0000 0.0000 21844.3510 -27616.4084 308.6936 -49460.7594 -27442.0731 309.0494 294.2014 291.1356 310464.6799 5.1274 5.1145 PRESSURE: 46006500 -444.039 279.178 -184.704 279.178 -210.377 187.699 -184.704 187.699 15.2091 GPRESSURE: 46006500 -254.652 -20.52 -47.0193 144.721 -201.422 194.519 -108.071 77.0747 -107.661 PRESSAVG: 46006500 48.0337 57.1083 -20.3447 57.1083 -31.3293 -13.9958 -20.3447 -13.9958 3.47639 GPRESSAVG: 46006500 49.3811 55.5269 -20.3914 56.4314 -29.9022 -12.9667 -18.2542 -15.256 4.05193 TIMING: 46006500 CPU: 43388.4, 0.00890588/step Wall: 43388.4, 0.00890588/step, 9.87934 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46006500 1875.4191 10212.3651 6894.7100 85.1733 -67904.0327 -586.8902 0.0000 0.0000 22080.9543 -27342.3011 312.0371 -49423.2554 -27169.2602 309.2337 -213.0688 -187.9119 311674.4311 6.7269 7.8436 LDB: ============= START OF LOAD BALANCING ============== 43393.9 LDB: ============== END OF LOAD BALANCING =============== 43393.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43393.9 LDB: ============= START OF LOAD BALANCING ============== 43394.3 LDB: Largest compute 280 load 0.038292 is 12.7% of average load 0.301405 LDB: Average compute 0.011391 is 3.8% of average load 0.301405 LDB: TIME 43394.3 LOAD: AVG 0.301405 MAX 0.321564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43394.3 LOAD: AVG 0.301405 MAX 0.321564 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43394.3 LOAD: AVG 0.301405 MAX 0.319067 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43394.3 LDB: =============== DONE WITH MIGRATION ================ 43394.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46007000 148.242 -244.766 -196.021 -244.766 106.559 -219.152 -196.021 -219.152 -313.421 GPRESSURE: 46007000 57.2268 -167.052 -74.4241 -305.353 192.597 -273.864 -330.745 -349.073 -262.79 PRESSAVG: 46007000 11.5391 22.0092 38.1924 22.0092 -6.03555 38.8486 38.1924 38.8486 -19.9458 GPRESSAVG: 46007000 11.1426 20.4152 38.949 23.7283 -5.93773 38.608 37.7689 40.0128 -18.2909 TIMING: 46007000 CPU: 43392.9, 0.00892235/step Wall: 43392.9, 0.00892235/step, 9.89637 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46007000 1868.4180 10296.0185 6854.2440 73.2657 -67901.2234 -691.8909 0.0000 0.0000 22114.1859 -27386.9820 312.5067 -49501.1679 -27207.9019 308.9005 -19.5399 -4.3218 309943.2291 -4.8141 -4.3620 PRESSURE: 46007500 -79.4531 -235.962 -464.911 -235.962 -47.0291 -107.451 -464.911 -107.451 -51.6715 GPRESSURE: 46007500 39.8573 -173.977 -421.942 -142.5 -47.9548 -48.6219 -339.007 -89.0474 -80.0405 PRESSAVG: 46007500 3.75882 -33.5767 -16.9954 -33.5767 -36.9282 -12.8864 -16.9954 -12.8864 3.11731 GPRESSAVG: 46007500 4.58885 -33.4312 -17.3705 -33.0051 -37.8712 -13.2321 -16.6346 -14.2149 2.39928 TIMING: 46007500 CPU: 43397.3, 0.00887603/step Wall: 43397.3, 0.00887603/step, 9.84377 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46007500 1840.6522 10356.8145 6968.5724 80.4495 -68100.7211 -579.0603 0.0000 0.0000 22057.6667 -27375.6262 311.7080 -49433.2930 -27192.1719 310.8395 -59.3845 -29.3793 310527.1334 -10.0174 -10.2943 PRESSURE: 46008000 -125.065 -17.0618 -1.28114 -17.0618 -173.094 -51.5878 -1.28114 -51.5878 -218.379 GPRESSURE: 46008000 -38.4609 15.6039 59.9457 -134.682 -200.373 -107 -145.841 117.983 -224.618 PRESSAVG: 46008000 2.06918 -28.8684 -5.37737 -28.8684 45.1454 -41.0922 -5.37737 -41.0922 26.8995 GPRESSAVG: 46008000 -1.10197 -28.5162 -6.0714 -28.0129 45.0307 -43.4747 -6.05627 -41.2982 26.8441 TIMING: 46008000 CPU: 43401.8, 0.00890556/step Wall: 43401.8, 0.00890555/step, 9.87527 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46008000 1909.5403 10337.8952 6838.7214 71.9206 -67550.7077 -644.8871 0.0000 0.0000 21787.7709 -27249.7466 307.8940 -49037.5175 -27076.0006 310.4668 -172.1791 -154.4836 311076.8988 24.7047 23.5909 PRESSURE: 46008500 -46.3977 171.593 -97.4424 171.593 -125.313 -14.1462 -97.4424 -14.1462 -731.394 GPRESSURE: 46008500 51.8397 174.001 -72.3957 83.0797 -166.926 -31.1109 -353.352 9.30392 -692.282 PRESSAVG: 46008500 75.448 -23.7153 33.0669 -23.7153 -2.4569 -12.4454 33.0669 -12.4454 2.41518 GPRESSAVG: 46008500 75.969 -22.9069 33.8587 -25.0834 -3.78327 -13.7962 34.5288 -12.9138 3.23498 TIMING: 46008500 CPU: 43406.2, 0.00890861/step Wall: 43406.2, 0.00890861/step, 9.87742 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46008500 1890.5174 10219.0049 6869.5241 82.1280 -67934.1664 -537.3583 0.0000 0.0000 21988.5971 -27421.7532 310.7320 -49410.3503 -27250.1913 308.7651 -301.0350 -269.1226 311113.9945 25.1354 25.1402 LDB: ============= START OF LOAD BALANCING ============== 43408.2 LDB: ============== END OF LOAD BALANCING =============== 43408.2 LDB: =============== DONE WITH MIGRATION ================ 43408.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43408.5 LDB: Largest compute 96 load 0.038448 is 12.8% of average load 0.300070 LDB: Average compute 0.011342 is 3.8% of average load 0.300070 LDB: TIME 43408.5 LOAD: AVG 0.30007 MAX 0.325542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43408.5 LOAD: AVG 0.30007 MAX 0.325542 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43408.5 LOAD: AVG 0.30007 MAX 0.317765 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43408.5 LDB: =============== DONE WITH MIGRATION ================ 43408.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46009000 287.282 -230.855 126.293 -230.855 298.234 140.763 126.293 140.763 15.3236 GPRESSURE: 46009000 306.804 -374.812 166.145 -276.348 381.951 -35.2478 106.213 -59.8475 12.5111 PRESSAVG: 46009000 110.765 -60.9927 -36.1979 -60.9927 -69.7822 -5.9525 -36.1979 -5.9525 4.59003 GPRESSAVG: 46009000 111.041 -61.8871 -34.3627 -60.0918 -71.4619 -5.03401 -36.1007 -7.18823 2.90477 TIMING: 46009000 CPU: 43410.7, 0.00896328/step Wall: 43410.7, 0.00896328/step, 9.93679 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46009000 1857.2096 10382.7488 6800.9508 75.1892 -67723.4462 -629.8082 0.0000 0.0000 21803.7034 -27433.4527 308.1191 -49237.1561 -27257.2692 310.2752 200.2799 233.7554 310330.0907 15.1910 14.1612 PRESSURE: 46009500 117.288 13.977 182.289 13.977 348.743 -340.355 182.289 -340.355 380.582 GPRESSURE: 46009500 90.7273 25.7443 75.4634 -110.793 377.305 -414.383 225.984 -243.967 477.437 PRESSAVG: 46009500 52.83 -33.7745 -48.745 -33.7745 -54.0598 -66.9364 -48.745 -66.9364 1.14033 GPRESSAVG: 46009500 53.3271 -33.3903 -47.349 -34.399 -54.3861 -67.3266 -50.3847 -64.1421 -0.0908204 TIMING: 46009500 CPU: 43415.2, 0.00892818/step Wall: 43415.2, 0.00892818/step, 9.89664 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46009500 1894.8451 10316.7692 6866.7971 81.8916 -67752.4696 -759.0327 0.0000 0.0000 22145.5344 -27205.6650 312.9497 -49351.1993 -27037.6146 310.1507 282.2047 315.1567 311070.8907 -0.0298 -0.3833 WRITING COORDINATES TO DCD FILE AT STEP 46010000 WRITING COORDINATES TO RESTART FILE AT STEP 46010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46010000 801.926 -165.908 -324.215 -165.908 -243.038 -202.891 -324.215 -202.891 489.542 GPRESSURE: 46010000 809.951 -43.4754 -248.118 -14.2427 -171.35 -312.027 -334.866 -366.409 483.835 PRESSAVG: 46010000 43.2267 19.6953 -15.4261 19.6953 -65.1585 40.5754 -15.4261 40.5754 27.2699 GPRESSAVG: 46010000 42.6538 19.6259 -17.6471 19.3217 -66.2677 41.6598 -16.1344 41.6501 26.124 TIMING: 46010000 CPU: 43419.6, 0.00893427/step Wall: 43419.6, 0.00893427/step, 9.90214 hours remaining, 3762.855469 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: 46010000 1863.7025 10361.0200 6855.9377 90.0589 -67687.0801 -528.5433 0.0000 0.0000 22049.3735 -26995.5307 311.5908 -49044.9042 -26820.9583 311.4903 349.4767 374.1452 310785.4287 1.7794 0.8367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46010000 LDB: ============= START OF LOAD BALANCING ============== 43422.5 LDB: ============== END OF LOAD BALANCING =============== 43422.5 LDB: =============== DONE WITH MIGRATION ================ 43422.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43422.8 LDB: Largest compute 2616 load 0.036595 is 12.1% of average load 0.301547 LDB: Average compute 0.011374 is 3.8% of average load 0.301547 LDB: TIME 43422.8 LOAD: AVG 0.301547 MAX 0.336165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43422.8 LOAD: AVG 0.301547 MAX 0.336165 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43422.8 LOAD: AVG 0.301547 MAX 0.318678 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43422.8 LDB: =============== DONE WITH MIGRATION ================ 43422.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46010500 46.6742 -226.225 -197.997 -226.225 -639.688 88.0829 -197.997 88.0829 -358.231 GPRESSURE: 46010500 27.9661 -89.1362 -415.127 -195.726 -677.076 31.0127 -279.58 145.395 -249.469 PRESSAVG: 46010500 22.4661 -11.8244 43.4821 -11.8244 -51.0322 -57.2551 43.4821 -57.2551 -0.419675 GPRESSAVG: 46010500 22.5136 -11.9294 44.9963 -12.37 -51.4525 -57.4038 42.6539 -56.0835 -0.952321 TIMING: 46010500 CPU: 43424.1, 0.00899235/step Wall: 43424.1, 0.00899235/step, 9.96527 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46010500 1862.2523 10221.8872 6887.3880 84.1388 -67446.1042 -869.8450 0.0000 0.0000 21967.3473 -27292.9356 310.4317 -49260.2829 -27114.1323 310.9107 -317.0816 -299.5261 310240.5471 -9.6619 -9.9637 PRESSURE: 46011000 -684.101 -67.5134 381.582 -67.5134 -210.243 -93.9777 381.582 -93.9777 -933.171 GPRESSURE: 46011000 -528.697 -67.1871 372.991 108.365 -176.029 26.153 325.843 -234.943 -1000.65 PRESSAVG: 46011000 12.3885 -59.8732 43.5477 -59.8732 19.267 -38.1586 43.5477 -38.1586 5.13014 GPRESSAVG: 46011000 12.9101 -62.5011 45.4483 -59.6829 18.5993 -39.3927 43.4707 -40.4918 4.76606 TIMING: 46011000 CPU: 43428.6, 0.00893248/step Wall: 43428.6, 0.00893247/step, 9.89768 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46011000 1872.7924 10406.5174 6895.6529 93.4870 -67385.9700 -929.1476 0.0000 0.0000 21968.5800 -27078.0879 310.4491 -49046.6679 -26908.8226 309.7643 -609.1717 -568.4582 311599.6777 12.2619 12.0918 PRESSURE: 46011500 -204.714 -112.528 362.51 -112.528 159.651 402.989 362.51 402.989 589.964 GPRESSURE: 46011500 -55.6291 -140.267 293.07 65.2581 81.5928 448.121 347.243 292.651 600.994 PRESSAVG: 46011500 14.8275 -66.4946 -2.0829 -66.4946 21.7934 63.6805 -2.0829 63.6805 -18.395 GPRESSAVG: 46011500 13.7111 -67.4234 -2.6422 -67.627 22.354 62.7863 -0.782574 63.3274 -18.9917 TIMING: 46011500 CPU: 43433.1, 0.00894622/step Wall: 43433.1, 0.00894622/step, 9.91166 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46011500 1860.4277 10345.0273 6907.4014 92.7629 -67802.7991 -600.3398 0.0000 0.0000 22039.5628 -27157.9568 311.4522 -49197.5196 -26998.4356 310.5401 181.6335 208.9859 310318.7399 6.0753 5.6911 LDB: ============= START OF LOAD BALANCING ============== 43436.8 LDB: ============== END OF LOAD BALANCING =============== 43436.8 LDB: =============== DONE WITH MIGRATION ================ 43436.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43437.2 LDB: Largest compute 2616 load 0.037348 is 12.4% of average load 0.300954 LDB: Average compute 0.011337 is 3.8% of average load 0.300954 LDB: TIME 43437.2 LOAD: AVG 0.300954 MAX 0.328475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43437.2 LOAD: AVG 0.300954 MAX 0.328475 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43437.2 LOAD: AVG 0.300954 MAX 0.318958 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43437.2 LDB: =============== DONE WITH MIGRATION ================ 43437.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46012000 338.491 19.0117 -181.791 19.0117 492.827 -31.6792 -181.791 -31.6792 506.888 GPRESSURE: 46012000 488.465 145.191 -33.6695 56.0904 464.477 -68.5719 -125.681 1.36374 523.555 PRESSAVG: 46012000 -27.8579 34.2976 -17.5983 34.2976 35.1488 17.0531 -17.5983 17.0531 7.01081 GPRESSAVG: 46012000 -27.5743 34.0078 -16.4766 36.3047 35.4073 18.5993 -17.5206 17.7412 7.68561 TIMING: 46012000 CPU: 43437.5, 0.00895578/step Wall: 43437.5, 0.00895578/step, 9.92101 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46012000 1854.5008 10369.2546 6880.9331 72.8399 -67770.9865 -551.8189 0.0000 0.0000 22070.4400 -27074.8369 311.8885 -49145.2769 -26906.1783 310.4136 446.0686 492.1658 310716.6837 4.7672 5.1729 PRESSURE: 46012500 549.202 67.9826 131.601 67.9826 37.9131 -180.48 131.601 -180.48 245.79 GPRESSURE: 46012500 666.676 74.8973 49.3896 69.6592 75.9983 -206.242 -146.107 -294.977 212.945 PRESSAVG: 46012500 -50.5403 55.4452 16.7702 55.4452 34.4234 -15.9471 16.7702 -15.9471 1.72768 GPRESSAVG: 46012500 -51.646 54.9578 17.0683 55.6716 35.529 -15.8751 18.4073 -16.3418 2.06743 TIMING: 46012500 CPU: 43442, 0.00898818/step Wall: 43442, 0.00898818/step, 9.95566 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46012500 1860.8169 10331.5250 6926.1936 90.3001 -67878.9360 -569.2592 0.0000 0.0000 21934.4789 -27304.8806 309.9672 -49239.3595 -27131.6983 310.8567 277.6352 318.5399 310544.5101 -4.7964 -4.6832 PRESSURE: 46013000 -433.425 -242.162 205.711 -242.162 -336.304 -315.264 205.711 -315.264 -106.916 GPRESSURE: 46013000 -340.41 -263.052 262.14 -200.492 -237.672 -401.566 54.834 -288.501 -257.984 PRESSAVG: 46013000 37.8467 6.89451 74.7782 6.89451 -35.3949 -40.6376 74.7782 -40.6376 -40.5886 GPRESSAVG: 46013000 37.9524 7.06916 74.2417 7.88624 -33.4002 -40.9856 74.405 -40.6815 -39.3452 TIMING: 46013000 CPU: 43446.5, 0.00893178/step Wall: 43446.5, 0.00893178/step, 9.89195 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46013000 1905.2139 10274.2058 6888.5311 78.0060 -67675.6682 -793.5118 0.0000 0.0000 22301.8724 -27021.3508 315.1590 -49323.2232 -26847.0582 310.1844 -292.2152 -278.6887 311008.6722 -12.7123 -11.5977 LDB: ============= START OF LOAD BALANCING ============== 43451.1 LDB: ============== END OF LOAD BALANCING =============== 43451.1 LDB: =============== DONE WITH MIGRATION ================ 43451.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43451.5 LDB: Largest compute 2616 load 0.039133 is 13.0% of average load 0.302007 LDB: Average compute 0.011443 is 3.8% of average load 0.302007 LDB: TIME 43451.5 LOAD: AVG 0.302007 MAX 0.325038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43451.5 LOAD: AVG 0.302007 MAX 0.325038 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43451.5 LOAD: AVG 0.302007 MAX 0.318555 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43451.5 LDB: =============== DONE WITH MIGRATION ================ 43451.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46013500 -627.84 -214.079 -250.87 -214.079 -527.211 -306.214 -250.87 -306.214 -124.213 GPRESSURE: 46013500 -526.398 8.42621 -282.615 -318.632 -590.133 -306.138 -338.242 -383.825 -121.6 PRESSAVG: 46013500 -31.7412 -39.5276 20.8156 -39.5276 54.5043 71.0409 20.8156 71.0409 27.8043 GPRESSAVG: 46013500 -33.2023 -40.4122 19.8551 -42.0787 52.0187 71.0956 18.6459 74.0122 27.956 TIMING: 46013500 CPU: 43451, 0.00891275/step Wall: 43451, 0.00891275/step, 9.86964 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46013500 1875.0540 10269.9306 6936.7512 82.5505 -67358.2928 -969.0114 0.0000 0.0000 22079.8379 -27083.1801 312.0213 -49163.0180 -26911.1210 311.1508 -426.4212 -412.7103 310555.2759 16.8558 15.5908 PRESSURE: 46014000 -260.772 -256.987 -180.422 -256.987 245.603 -216.34 -180.422 -216.34 204.137 GPRESSURE: 46014000 -146.989 -156.98 -58.1005 -278.94 276.636 -36.6645 -469.7 -254.959 88.84 PRESSAVG: 46014000 -25.8528 -49.2622 -13.323 -49.2622 25.7323 0.32304 -13.323 0.323041 -24.7053 GPRESSAVG: 46014000 -25.7273 -50.4666 -13.4897 -47.5752 27.3338 0.668381 -16.3466 0.898704 -25.6933 TIMING: 46014000 CPU: 43455.4, 0.00892136/step Wall: 43455.4, 0.00892136/step, 9.87793 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46014000 1867.7502 10306.0265 6951.1318 79.4265 -67471.2526 -639.0659 0.0000 0.0000 21955.7601 -26950.2234 310.2679 -48905.9835 -26781.4658 310.8538 62.9895 72.8290 311020.7310 -8.2753 -8.0289 PRESSURE: 46014500 573.844 63.6581 180.652 63.6581 -300.973 -190.174 180.652 -190.174 335.929 GPRESSURE: 46014500 424.213 -98.9993 192.245 -6.59845 -356.68 -212.935 152.784 -330.391 608.895 PRESSAVG: 46014500 -14.0044 -12.191 0.957621 -12.191 -24.8482 -1.15325 0.957621 -1.15325 -8.07901 GPRESSAVG: 46014500 -13.4251 -14.9221 -0.205119 -13.266 -24.0277 -2.34601 2.90516 -0.980644 -7.23512 TIMING: 46014500 CPU: 43459.9, 0.00893075/step Wall: 43459.9, 0.00893075/step, 9.88708 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46014500 1816.4018 10302.2084 6835.6680 94.0338 -67544.6652 -593.4713 0.0000 0.0000 21950.7399 -27139.0845 310.1970 -49089.8244 -26968.6210 309.3870 202.9335 225.4762 311612.2364 -15.6439 -14.8960 LDB: ============= START OF LOAD BALANCING ============== 43465.4 LDB: ============== END OF LOAD BALANCING =============== 43465.4 LDB: =============== DONE WITH MIGRATION ================ 43465.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43465.7 LDB: Largest compute 101 load 0.038084 is 12.6% of average load 0.301737 LDB: Average compute 0.011393 is 3.8% of average load 0.301737 LDB: TIME 43465.7 LOAD: AVG 0.301737 MAX 0.323242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43465.7 LOAD: AVG 0.301737 MAX 0.323242 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43465.7 LOAD: AVG 0.301737 MAX 0.31959 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43465.7 LDB: =============== DONE WITH MIGRATION ================ 43465.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46015000 WRITING COORDINATES TO RESTART FILE AT STEP 46015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46015000 -9.37208 35.211 -352.693 35.211 -607.376 -35.0172 -352.693 -35.0172 -477.371 GPRESSURE: 46015000 -121.804 25.4879 -321.182 63.9511 -584.809 14.2607 -53.9113 -51.7334 -301.043 PRESSAVG: 46015000 17.7245 -81.8005 23.3248 -81.8005 -14.2859 -19.7287 23.3248 -19.7287 -18.337 GPRESSAVG: 46015000 18.4881 -80.085 22.9506 -81.3324 -14.1096 -19.1859 21.9863 -19.7139 -18.0326 TIMING: 46015000 CPU: 43464.3, 0.00892176/step Wall: 43464.3, 0.00892176/step, 9.87589 hours remaining, 3762.855469 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: 46015000 1849.8047 10188.0806 6923.1799 86.0104 -67297.7239 -874.1691 0.0000 0.0000 22153.0270 -26971.7904 313.0556 -49124.8175 -26795.5097 310.1954 -364.7061 -335.8853 310193.5178 -4.9661 -4.5514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46015000 PRESSURE: 46015500 53.6138 -66.8161 -119.738 -66.8161 -129.415 9.24224 -119.738 9.24224 -200.152 GPRESSURE: 46015500 23.3897 211.584 -67.3743 -98.0209 0.558034 43.17 49.2379 -136.515 -216.492 PRESSAVG: 46015500 -52.864 -12.3425 -1.44005 -12.3425 14.8363 -29.861 -1.44005 -29.861 -3.37548 GPRESSAVG: 46015500 -54.7473 -10.1109 0.650593 -10.4889 16.9236 -28.8293 -2.51591 -30.0169 -3.75473 TIMING: 46015500 CPU: 43468.8, 0.00889789/step Wall: 43468.8, 0.00889789/step, 9.84823 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46015500 1848.7926 10562.6728 6880.8735 87.1012 -67577.6621 -793.0899 0.0000 0.0000 21889.5671 -27101.7448 309.3325 -48991.3119 -26927.9041 311.0199 -91.9845 -64.1814 311424.6960 -13.8011 -13.8595 PRESSURE: 46016000 -262.834 206.347 179.833 206.347 -47.5577 45.0574 179.833 45.0574 38.0742 GPRESSURE: 46016000 -208.873 519.304 123.731 29.4388 15.1799 98.996 272.305 127.925 -20.5898 PRESSAVG: 46016000 -108.965 -4.38895 33.702 -4.38895 79.5917 -24.4592 33.702 -24.4592 18.0021 GPRESSAVG: 46016000 -106.426 -4.57197 31.0215 -5.51279 77.9697 -23.3437 33.7349 -26.0283 17.5493 TIMING: 46016000 CPU: 43473.2, 0.00890442/step Wall: 43473.2, 0.00890442/step, 9.85423 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46016000 1865.3533 10332.1326 6906.8369 98.4345 -67835.2419 -555.9348 0.0000 0.0000 22009.0012 -27179.4182 311.0203 -49188.4193 -27005.4535 311.6943 -90.7726 -71.4276 311365.1677 -3.7903 -3.6357 PRESSURE: 46016500 -404.49 556.743 -278.972 556.743 56.3977 -225.027 -278.972 -225.027 156.602 GPRESSURE: 46016500 -401.129 473.936 -184.056 390.001 56.0051 -180.03 -17.536 -21.9433 190.733 PRESSAVG: 46016500 -47.449 26.7038 59.9386 26.7038 70.6126 -34.1545 59.9386 -34.1545 -14.3102 GPRESSAVG: 46016500 -47.3398 25.583 60.4449 25.8096 70.8661 -33.6478 60.7438 -35.6002 -14.7067 TIMING: 46016500 CPU: 43477.7, 0.0089183/step Wall: 43477.7, 0.0089183/step, 9.86835 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46016500 1837.8466 10400.4965 6851.4982 84.8263 -67951.1865 -426.0107 0.0000 0.0000 21760.3016 -27442.2279 307.5058 -49202.5295 -27280.1635 309.9155 -63.8302 -51.4638 311476.8285 2.9511 2.9399 LDB: ============= START OF LOAD BALANCING ============== 43479.7 LDB: ============== END OF LOAD BALANCING =============== 43479.7 LDB: =============== DONE WITH MIGRATION ================ 43479.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43480 LDB: Largest compute 101 load 0.038601 is 12.9% of average load 0.300276 LDB: Average compute 0.011368 is 3.8% of average load 0.300276 LDB: TIME 43480 LOAD: AVG 0.300276 MAX 0.322128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43480 LOAD: AVG 0.300276 MAX 0.322128 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43480 LOAD: AVG 0.300276 MAX 0.316756 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43480 LDB: =============== DONE WITH MIGRATION ================ 43480 Info: useSync: 1 useProxySync: 0 PRESSURE: 46017000 -406.563 -317.687 -21.1302 -317.687 334.99 3.15228 -21.1302 3.15228 -123.779 GPRESSURE: 46017000 -233.598 -336.764 -76.8216 -261.415 402.172 137.86 -120.117 222.628 -274.622 PRESSAVG: 46017000 -39.8068 3.89067 16.879 3.89067 62.613 -48.6382 16.879 -48.6382 -20.1039 GPRESSAVG: 46017000 -38.6681 4.31411 17.5534 3.40044 63.3502 -48.3736 16.3036 -47.0138 -21.2075 TIMING: 46017000 CPU: 43482.2, 0.00897345/step Wall: 43482.2, 0.00897345/step, 9.92813 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46017000 1845.8815 10346.5327 6847.6008 75.3195 -67813.0898 -649.9119 0.0000 0.0000 21961.4985 -27386.1686 310.3490 -49347.6671 -27215.2781 309.8417 -65.1172 -35.3496 311214.5442 0.9008 1.1582 PRESSURE: 46017500 -817.493 225.008 180.621 225.008 -528.695 -31.9338 180.621 -31.9338 -601.21 GPRESSURE: 46017500 -636.314 155.168 222.087 419.277 -620.523 -41.6066 242.121 -71.3664 -693.395 PRESSAVG: 46017500 -34.9955 8.5415 0.481381 8.5415 44.2174 75.6275 0.481381 75.6275 -12.5447 GPRESSAVG: 46017500 -35.3437 8.6794 1.53015 11.1558 46.3365 73.368 -0.485867 77.0026 -12.3023 TIMING: 46017500 CPU: 43486.7, 0.00893423/step Wall: 43486.7, 0.00893423/step, 9.88349 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46017500 1879.4932 10291.5104 6901.4381 83.8554 -67770.3657 -681.8725 0.0000 0.0000 21952.8014 -27343.1397 310.2261 -49295.9411 -27174.4245 309.6477 -649.1326 -650.0772 311816.3772 -1.1076 -0.4365 PRESSURE: 46018000 152.026 -178.486 -407.703 -178.486 -492.942 -19.1354 -407.703 -19.1354 321.359 GPRESSURE: 46018000 145.227 -104.871 -364.978 -264.719 -419.029 3.37899 -428.008 -51.2807 352.82 PRESSAVG: 46018000 -19.248 -57.2369 1.90485 -57.2369 38.9588 -8.33218 1.90485 -8.33218 -11.8666 GPRESSAVG: 46018000 -19.0676 -54.3396 0.716063 -60.0627 41.3613 -8.80208 3.95746 -6.36464 -11.4936 TIMING: 46018000 CPU: 43491.1, 0.00892558/step Wall: 43491.1, 0.00892558/step, 9.87268 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46018000 1864.7506 10341.1995 6905.7294 80.9182 -67619.3675 -581.2323 0.0000 0.0000 21904.6336 -27103.3685 309.5454 -49008.0021 -26928.8792 310.5337 -6.5190 26.3394 311471.4483 2.6147 3.6000 LDB: ============= START OF LOAD BALANCING ============== 43494 LDB: ============== END OF LOAD BALANCING =============== 43494 LDB: =============== DONE WITH MIGRATION ================ 43494 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43494.3 LDB: Largest compute 2537 load 0.037951 is 12.6% of average load 0.300837 LDB: Average compute 0.011322 is 3.8% of average load 0.300837 LDB: TIME 43494.3 LOAD: AVG 0.300837 MAX 0.322144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43494.3 LOAD: AVG 0.300837 MAX 0.322144 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43494.3 LOAD: AVG 0.300837 MAX 0.318804 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43494.3 LDB: =============== DONE WITH MIGRATION ================ 43494.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46018500 126.216 329.801 -204.516 329.801 -313.749 13.0127 -204.516 13.0127 296.407 GPRESSURE: 46018500 319.687 40.3334 -71.9464 360.708 -408.971 -23.0135 -158.733 0.268377 315.883 PRESSAVG: 46018500 -34.1472 -8.88514 18.7608 -8.88514 -10.4636 62.2786 18.7608 62.2786 -9.66666 GPRESSAVG: 46018500 -33.7369 -9.83577 18.3132 -6.92981 -9.68396 63.0757 17.3479 60.8133 -8.80652 TIMING: 46018500 CPU: 43495.6, 0.0089648/step Wall: 43495.6, 0.0089648/step, 9.91482 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46018500 1857.6921 10261.9372 6836.2166 84.1312 -67865.8007 -485.6490 0.0000 0.0000 22011.2960 -27300.1767 311.0527 -49311.4726 -27135.2336 310.0959 36.2914 75.5328 311550.1790 -18.0925 -17.4091 PRESSURE: 46019000 -363.705 -222.885 146.069 -222.885 -151.153 -174.53 146.069 -174.53 483.437 GPRESSURE: 46019000 -181.431 -103.895 84.7469 -309.161 -148.639 -262.232 63.9925 -83.0999 325.715 PRESSAVG: 46019000 -76.9354 -91.0366 1.43802 -91.0366 96.8503 16.2784 1.43802 16.2784 21.8909 GPRESSAVG: 46019000 -79.262 -88.832 1.58274 -91.1222 96.428 16.7732 -0.807814 16.9052 23.4358 TIMING: 46019000 CPU: 43500.1, 0.00889516/step Wall: 43500.1, 0.00889516/step, 9.83656 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46019000 1850.4551 10302.9671 6920.0362 89.0812 -67782.0988 -627.9176 0.0000 0.0000 22023.0531 -27224.4235 311.2189 -49247.4767 -27053.6088 310.1677 -10.4734 -1.4515 311159.4190 13.9353 13.5340 PRESSURE: 46019500 -489.385 239.46 -119.687 239.46 325.638 -312.867 -119.687 -312.867 -845.12 GPRESSURE: 46019500 -400.25 68.8714 -176.417 455.807 181.669 -322.775 -95.9638 -99.4283 -766.403 PRESSAVG: 46019500 -26.8719 -33.1544 -43.9403 -33.1544 76.6318 -40.4999 -43.9403 -40.4999 9.58565 GPRESSAVG: 46019500 -24.3621 -34.2914 -44.7018 -30.9343 76.8028 -40.111 -44.2071 -39.6779 10.1899 TIMING: 46019500 CPU: 43504.5, 0.00893229/step Wall: 43504.5, 0.00893229/step, 9.87638 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46019500 1833.8890 10476.9006 6887.7888 84.5499 -67796.6506 -764.0615 0.0000 0.0000 21921.5778 -27356.0059 309.7849 -49277.5837 -27181.2756 309.8225 -336.2889 -328.3281 311036.2800 19.7819 20.8769 LDB: ============= START OF LOAD BALANCING ============== 43508.2 LDB: ============== END OF LOAD BALANCING =============== 43508.2 LDB: =============== DONE WITH MIGRATION ================ 43508.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43508.6 LDB: Largest compute 111 load 0.037465 is 12.4% of average load 0.301318 LDB: Average compute 0.011414 is 3.8% of average load 0.301318 LDB: TIME 43508.6 LOAD: AVG 0.301318 MAX 0.324196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43508.6 LOAD: AVG 0.301318 MAX 0.324196 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43508.6 LOAD: AVG 0.301318 MAX 0.319328 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43508.6 LDB: =============== DONE WITH MIGRATION ================ 43508.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46020000 WRITING COORDINATES TO RESTART FILE AT STEP 46020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46020000 199.363 25.906 41.4922 25.906 -91.7723 104.549 41.4922 104.549 -66.2689 GPRESSURE: 46020000 312.633 -1.89494 77.0655 -26.6706 19.5923 247.18 139.074 242.776 -201.9 PRESSAVG: 46020000 -48.327 -16.7795 52.7872 -16.7795 2.0711 -62.0899 52.7872 -62.0899 9.5721 GPRESSAVG: 46020000 -48.9687 -16.8384 52.1716 -16.6944 1.99128 -60.9833 52.8242 -61.3918 8.111 TIMING: 46020000 CPU: 43509, 0.00895653/step Wall: 43509, 0.00895653/step, 9.90194 hours remaining, 3762.855469 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: 46020000 1891.2758 10344.4789 6947.0428 79.3278 -68068.3858 -553.0212 0.0000 0.0000 22071.2843 -27287.9974 311.9005 -49359.2817 -27118.5468 309.1720 13.7740 43.4419 310025.0998 -12.2279 -12.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46020000 PRESSURE: 46020500 -539.702 416.882 329.148 416.882 304.991 89.8829 329.148 89.8829 -667.466 GPRESSURE: 46020500 -557.206 438.597 219.155 425.928 300.764 26.8634 231.43 210.916 -518.615 PRESSAVG: 46020500 -11.2965 -21.315 38.3348 -21.315 18.0181 -44.3917 38.3348 -44.3917 -23.9334 GPRESSAVG: 46020500 -10.7393 -20.7184 40.2065 -22.7479 17.6082 -43.6311 39.5389 -44.9249 -23.0705 TIMING: 46020500 CPU: 43513.5, 0.00892718/step Wall: 43513.5, 0.00892718/step, 9.86825 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46020500 1828.6685 10332.0285 6872.9127 75.9210 -67592.2610 -847.6728 0.0000 0.0000 21950.1139 -27380.2892 310.1881 -49330.4031 -27207.3126 310.0800 -300.7260 -258.3521 312132.4472 -5.7373 -5.4006 PRESSURE: 46021000 -869.056 -249.906 26.2617 -249.906 -84.741 6.44364 26.2617 6.44364 -137.546 GPRESSURE: 46021000 -678.058 -180.58 163.043 -331.592 -146.775 -155.059 93.4064 80.8758 -133.214 PRESSAVG: 46021000 67.209 4.71196 -57.6418 4.71196 -56.7116 -16.9641 -57.6418 -16.9641 -20.9122 GPRESSAVG: 46021000 67.0374 6.86608 -58.7175 4.09904 -56.6247 -17.4329 -56.5067 -15.6813 -21.4816 TIMING: 46021000 CPU: 43517.9, 0.00895722/step Wall: 43517.9, 0.00895722/step, 9.90021 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46021000 1867.2369 10302.8707 6904.7240 79.6343 -67972.5777 -494.4456 0.0000 0.0000 21904.1277 -27408.4297 309.5383 -49312.5574 -27243.3168 309.2214 -363.7809 -319.3491 310316.7818 -3.4716 -3.6897 LDB: ============= START OF LOAD BALANCING ============== 43522.6 LDB: ============== END OF LOAD BALANCING =============== 43522.6 LDB: =============== DONE WITH MIGRATION ================ 43522.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43522.9 LDB: Largest compute 2492 load 0.038684 is 12.8% of average load 0.301374 LDB: Average compute 0.011361 is 3.8% of average load 0.301374 LDB: TIME 43522.9 LOAD: AVG 0.301374 MAX 0.328424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43522.9 LOAD: AVG 0.301374 MAX 0.328424 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43522.9 LOAD: AVG 0.301374 MAX 0.319454 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43522.9 LDB: =============== DONE WITH MIGRATION ================ 43522.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46021500 1169.13 -351.398 -97.1469 -351.398 91.587 213.382 -97.1469 213.382 -496.254 GPRESSURE: 46021500 1102.95 -425.155 -102.056 -227.378 255.479 -0.0464753 -164.715 182.206 -543.487 PRESSAVG: 46021500 -47.9965 -69.2494 33.7479 -69.2494 6.41945 32.6856 33.7479 32.6856 4.33906 GPRESSAVG: 46021500 -47.3246 -67.4336 32.1772 -65.4965 7.5884 33.6669 34.9105 32.2768 5.60001 TIMING: 46021500 CPU: 43522.4, 0.00894588/step Wall: 43522.4, 0.00894588/step, 9.88644 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46021500 1855.7167 10378.3694 6871.7613 87.3814 -67728.2426 -770.6104 0.0000 0.0000 21916.3849 -27389.2395 309.7115 -49305.6243 -27224.8688 308.6514 254.8196 271.6460 308933.7960 -12.4127 -11.3787 PRESSURE: 46022000 1234.87 -89.7517 -260.952 -89.7517 493.39 2.94253 -260.952 2.94253 728.13 GPRESSURE: 46022000 1064.72 -186.364 -186.747 -73.3459 554.046 -101.13 -233.467 -104.184 874.9 PRESSAVG: 46022000 21.4552 5.58846 47.1546 5.58846 53.9009 108.221 47.1546 108.221 10.568 GPRESSAVG: 46022000 22.0808 7.16536 48.8968 2.87559 53.5915 107.843 46.2115 108.448 9.63313 TIMING: 46022000 CPU: 43526.9, 0.00891901/step Wall: 43526.9, 0.00891901/step, 9.85551 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46022000 1868.1681 10363.4712 6853.6578 83.3862 -67840.1805 -437.3958 0.0000 0.0000 22057.0446 -27051.8483 311.6992 -49108.8929 -26882.8514 309.7202 818.7985 831.2225 310674.1004 28.6414 28.4352 PRESSURE: 46022500 -152.965 228.02 -383.27 228.02 -94.7013 -93.456 -383.27 -93.456 191.234 GPRESSURE: 46022500 -129.79 -23.9957 -415.833 308.669 41.8741 -130.414 -324.97 8.5116 73.7783 PRESSAVG: 46022500 52.4054 12.0062 -34.136 12.0062 -44.547 -11.3088 -34.136 -11.3088 -7.70664 GPRESSAVG: 46022500 52.3693 9.66362 -33.8737 13.9029 -43.464 -11.9156 -33.3848 -12.2183 -9.11848 TIMING: 46022500 CPU: 43531.3, 0.00892318/step Wall: 43531.3, 0.00892318/step, 9.85888 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46022500 1873.3482 10420.0038 6920.2996 75.9450 -67616.6310 -682.3766 0.0000 0.0000 21993.6222 -27015.7888 310.8030 -49009.4110 -26854.8096 311.3946 -18.8106 -4.7126 311352.1611 0.0506 -0.0711 LDB: ============= START OF LOAD BALANCING ============== 43536.8 LDB: ============== END OF LOAD BALANCING =============== 43536.8 LDB: =============== DONE WITH MIGRATION ================ 43536.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43537.2 LDB: Largest compute 139 load 0.035989 is 12.0% of average load 0.300214 LDB: Average compute 0.011313 is 3.8% of average load 0.300214 LDB: TIME 43537.2 LOAD: AVG 0.300214 MAX 0.320906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43537.2 LOAD: AVG 0.300214 MAX 0.320906 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43537.2 LOAD: AVG 0.300214 MAX 0.317856 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43537.2 LDB: =============== DONE WITH MIGRATION ================ 43537.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46023000 470.757 -550.563 -564.204 -550.563 181.25 229.966 -564.204 229.966 175.167 GPRESSURE: 46023000 469.563 -501.952 -518.672 -364.471 195.794 178.01 -525.42 212.447 215.835 PRESSAVG: 46023000 -4.51054 44.4952 7.11954 44.4952 -2.6301 -11.2399 7.11954 -11.2399 4.4213 GPRESSAVG: 46023000 -4.69142 45.5136 8.19365 44.8074 -3.54606 -11.0444 7.41813 -9.16169 4.64116 TIMING: 46023000 CPU: 43535.8, 0.00890427/step Wall: 43535.8, 0.00890427/step, 9.83674 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46023000 1852.3265 10493.1175 6871.4229 79.3365 -67595.9266 -659.7576 0.0000 0.0000 22038.4933 -26920.9874 311.4371 -48959.4807 -26748.5959 311.4550 275.7246 293.7308 312381.9948 -0.9064 -1.1988 PRESSURE: 46023500 90.4463 -72.8456 -274.355 -72.8456 -33.7964 24.6682 -274.355 24.6682 171.676 GPRESSURE: 46023500 160.044 -161.184 -189.779 -66.6646 18.5378 -100.005 -255.524 40.2513 125.953 PRESSAVG: 46023500 10.5135 36.8237 2.77667 36.8237 -6.52054 1.73156 2.77667 1.73156 -37.8065 GPRESSAVG: 46023500 11.7303 37.3862 3.04611 38.7207 -7.15197 0.878927 2.7104 0.407702 -39.5745 TIMING: 46023500 CPU: 43540.2, 0.00887485/step Wall: 43540.2, 0.00887485/step, 9.80301 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46023500 1946.8661 10401.5144 6849.4975 74.9329 -67694.9611 -499.3786 0.0000 0.0000 21993.2833 -26928.2455 310.7982 -48921.5288 -26757.7253 312.3562 76.1087 101.5116 311408.0106 -11.2712 -11.6654 PRESSURE: 46024000 -659.215 24.3979 -96.8951 24.3979 -258.583 426.331 -96.8951 426.331 -349.172 GPRESSURE: 46024000 -615.219 -20.7151 -262.438 -16.8239 -312.549 400.521 -52.0637 303.784 -234.829 PRESSAVG: 46024000 2.03756 7.26462 1.81333 7.26462 25.3333 66.3588 1.81333 66.3588 -7.01051 GPRESSAVG: 46024000 2.39229 6.38903 2.65336 6.70244 26.9211 65.9946 2.36554 69.5945 -7.54826 TIMING: 46024000 CPU: 43544.7, 0.0089392/step Wall: 43544.7, 0.0089392/step, 9.87285 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46024000 1886.1725 10341.4003 6851.7926 98.0874 -67581.7697 -804.6495 0.0000 0.0000 21963.4370 -27245.5293 310.3764 -49208.9663 -27077.6369 311.0834 -422.3231 -387.5323 312235.9983 6.7868 7.2550 PRESSURE: 46024500 -63.1671 -190.755 177.182 -190.755 -304.102 36.1891 177.182 36.1891 -294.586 GPRESSURE: 46024500 169.182 -182.213 87.9078 -206.748 -364.894 57.8644 142.154 -71.5121 -432.985 PRESSAVG: 46024500 -11.1392 20.0352 27.2454 20.0352 26.8952 63.5668 27.2454 63.5668 -7.98345 GPRESSAVG: 46024500 -10.0301 20.0025 29.1706 19.6393 27.4566 63.2438 25.031 61.2249 -7.6276 TIMING: 46024500 CPU: 43549.1, 0.00888116/step Wall: 43549.1, 0.00888116/step, 9.80752 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46024500 1878.9603 10266.2464 6851.2051 91.5016 -67650.4357 -575.8362 0.0000 0.0000 21852.2717 -27286.0868 308.8055 -49138.3585 -27112.8141 309.8996 -220.6185 -209.5654 312169.3294 2.5909 3.2663 LDB: ============= START OF LOAD BALANCING ============== 43551.1 LDB: ============== END OF LOAD BALANCING =============== 43551.1 LDB: =============== DONE WITH MIGRATION ================ 43551.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43551.4 LDB: Largest compute 2556 load 0.036255 is 12.0% of average load 0.301282 LDB: Average compute 0.011340 is 3.8% of average load 0.301282 LDB: TIME 43551.4 LOAD: AVG 0.301282 MAX 0.322392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43551.4 LOAD: AVG 0.301282 MAX 0.322392 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43551.4 LOAD: AVG 0.301282 MAX 0.319303 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43551.4 LDB: =============== DONE WITH MIGRATION ================ 43551.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46025000 WRITING COORDINATES TO RESTART FILE AT STEP 46025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46025000 229.333 -13.0915 -226.021 -13.0915 286.073 -281.408 -226.021 -281.408 -343.775 GPRESSURE: 46025000 227.244 -150.799 -246.839 112.729 376.615 -187.554 -462.737 -39.2083 -358.913 PRESSAVG: 46025000 20.2416 49.5825 40.7222 49.5825 -22.3131 -0.854649 40.7222 -0.854649 11.6167 GPRESSAVG: 46025000 19.7688 51.3692 42.8612 47.2258 -23.1192 -1.95867 40.462 -1.19174 13.2715 TIMING: 46025000 CPU: 43553.6, 0.00889698/step Wall: 43553.6, 0.00889698/step, 9.82375 hours remaining, 3762.855469 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: 46025000 1810.9984 10439.4818 6842.1337 89.7293 -67793.6308 -563.9896 0.0000 0.0000 21906.8503 -27268.4268 309.5768 -49175.2771 -27091.8068 309.8490 57.2099 81.6486 311726.4716 3.1817 3.3071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46025000 PRESSURE: 46025500 16.3361 -40.5886 173.017 -40.5886 129.586 -345.608 173.017 -345.608 -508.544 GPRESSURE: 46025500 185.17 47.9801 47.1199 -206.476 -5.0926 -280.656 59.8372 -258.601 -428.226 PRESSAVG: 46025500 -24.8613 17.0699 -3.76801 17.0699 23.6343 -50.6679 -3.76801 -50.6679 -5.32948 GPRESSAVG: 46025500 -25.0945 15.0832 -5.37428 18.3036 24.9179 -52.6443 -3.26349 -50.0543 -4.59642 TIMING: 46025500 CPU: 43558.1, 0.00894453/step Wall: 43558.1, 0.00894453/step, 9.87501 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46025500 1912.3816 10501.8560 6842.3858 86.8905 -67733.3303 -703.9422 0.0000 0.0000 21624.7933 -27468.9653 305.5909 -49093.7586 -27308.5604 309.0286 -120.8740 -82.7163 311019.4934 -2.1855 -1.5910 PRESSURE: 46026000 -295.223 265.119 505.741 265.119 -472.587 -47.3232 505.741 -47.3232 -394.95 GPRESSURE: 46026000 -298.382 210.899 435.941 -3.98993 -455.984 -104.561 247.104 -275.653 -413.72 PRESSAVG: 46026000 -44.9218 41.9183 33.8156 41.9183 7.42008 -7.04223 33.8156 -7.04223 -16.559 GPRESSAVG: 46026000 -43.4196 42.7444 30.5138 41.4978 9.98785 -6.16026 32.9511 -7.99137 -18.3535 TIMING: 46026000 CPU: 43562.5, 0.00894165/step Wall: 43562.5, 0.00894165/step, 9.87059 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46026000 1874.5396 10433.5318 6874.8779 95.4419 -67608.1366 -659.8090 0.0000 0.0000 21970.1995 -27019.3550 310.4720 -48989.5545 -26851.7495 309.8747 -387.5869 -389.3621 312422.3773 -18.0203 -17.2618 LDB: ============= START OF LOAD BALANCING ============== 43565.4 LDB: ============== END OF LOAD BALANCING =============== 43565.4 LDB: =============== DONE WITH MIGRATION ================ 43565.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43565.7 LDB: Largest compute 104 load 0.039374 is 13.1% of average load 0.301450 LDB: Average compute 0.011349 is 3.8% of average load 0.301450 LDB: TIME 43565.7 LOAD: AVG 0.30145 MAX 0.324735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43565.7 LOAD: AVG 0.30145 MAX 0.324735 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43565.7 LOAD: AVG 0.30145 MAX 0.319356 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43565.7 LDB: =============== DONE WITH MIGRATION ================ 43565.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46026500 -329.449 251.599 -350.034 251.599 -165.733 75.6024 -350.034 75.6024 -74.2582 GPRESSURE: 46026500 -328.378 151.692 -200.176 266.891 -125.323 103.258 -307.774 53.3141 -14.8975 PRESSAVG: 46026500 31.6002 53.1283 -2.90849 53.1283 9.61532 -24.6189 -2.90849 -24.6189 4.86431 GPRESSAVG: 46026500 29.7973 51.5592 -1.48721 54.3861 7.24634 -23.7507 -3.21275 -24.7718 6.82476 TIMING: 46026500 CPU: 43567, 0.00891549/step Wall: 43567, 0.00891549/step, 9.84047 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46026500 1847.7357 10322.3872 6854.0415 69.0547 -67942.2606 -479.0648 0.0000 0.0000 21894.4709 -27433.6354 309.4018 -49328.1063 -27259.8011 310.4009 -189.8136 -156.1997 310700.9608 15.3599 14.6228 PRESSURE: 46027000 -1029.68 92.0562 -27.3049 92.0562 -18.8967 -177.029 -27.3049 -177.029 46.1804 GPRESSURE: 46027000 -1012.85 258.025 -10.0296 201.934 -52.0187 -84.3118 -143.191 -145.127 140.671 PRESSAVG: 46027000 10.6091 53.9186 54.4413 53.9186 -41.6974 -40.917 54.4413 -40.917 -22.432 GPRESSAVG: 46027000 10.2503 55.6904 56.9404 54.6816 -40.2296 -39.6296 54.091 -38.8533 -22.5365 TIMING: 46027000 CPU: 43571.4, 0.00887119/step Wall: 43571.4, 0.00887119/step, 9.79034 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46027000 1915.1334 10249.5397 6818.8649 91.3245 -67515.3866 -762.8926 0.0000 0.0000 21874.8265 -27328.5903 309.1242 -49203.4168 -27157.1832 309.1325 -334.1337 -308.0646 310534.5142 -17.8401 -17.5053 PRESSURE: 46027500 -999.641 106.732 4.61645 106.732 -437.679 69.0704 4.61645 69.0704 -256.559 GPRESSURE: 46027500 -857.323 42.8587 -58.4843 57.2852 -361.404 40.2258 207.82 -88.177 -360.969 PRESSAVG: 46027500 -49.1388 10.5795 0.443139 10.5795 83.8782 19.9444 0.443139 19.9444 -12.9213 GPRESSAVG: 46027500 -47.4767 8.84371 0.762781 9.67856 83.5465 19.4169 1.62883 18.1591 -12.8163 TIMING: 46027500 CPU: 43575.9, 0.00893163/step Wall: 43575.9, 0.00893163/step, 9.85581 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46027500 1902.0229 10228.4197 6852.9271 80.4487 -67313.9200 -888.4437 0.0000 0.0000 21738.8410 -27399.7043 307.2025 -49138.5453 -27227.1534 308.3037 -564.6263 -526.5654 312343.8984 7.2727 7.7512 LDB: ============= START OF LOAD BALANCING ============== 43579.6 LDB: ============== END OF LOAD BALANCING =============== 43579.6 LDB: =============== DONE WITH MIGRATION ================ 43579.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43580 LDB: Largest compute 280 load 0.037658 is 12.5% of average load 0.301555 LDB: Average compute 0.011369 is 3.8% of average load 0.301555 LDB: TIME 43580 LOAD: AVG 0.301555 MAX 0.327278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43580 LOAD: AVG 0.301555 MAX 0.327278 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43580 LOAD: AVG 0.301555 MAX 0.319592 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43580 LDB: =============== DONE WITH MIGRATION ================ 43580 Info: useSync: 1 useProxySync: 0 PRESSURE: 46028000 124.879 60.9385 -209.376 60.9385 -463.879 70.4606 -209.376 70.4606 43.5489 GPRESSURE: 46028000 -26.7792 105.203 30.4077 86.9944 -392.268 106.299 -133.452 105.326 172.967 PRESSAVG: 46028000 -36.594 17.3825 -11.7756 17.3825 20.0947 -56.8489 -11.7756 -56.8489 10.1159 GPRESSAVG: 46028000 -37.5453 17.4563 -12.6006 18.4722 20.4677 -55.9089 -13.2032 -57.34 10.1156 TIMING: 46028000 CPU: 43580.4, 0.00900021/step Wall: 43580.4, 0.00900021/step, 9.93023 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46028000 1858.8244 10322.0960 6855.2365 76.9466 -67870.8501 -523.2738 0.0000 0.0000 21857.3731 -27423.6473 308.8776 -49281.0204 -27242.7246 309.3313 -98.4836 -82.0267 311151.4470 -2.1278 -2.3207 PRESSURE: 46028500 386.477 -183.829 209.457 -183.829 -296.59 -230.86 209.457 -230.86 -19.2492 GPRESSURE: 46028500 465.698 -217.176 5.63161 -197.452 -247.84 -153.782 5.40033 -167.668 -67.3991 PRESSAVG: 46028500 -56.1457 7.29341 4.42386 7.29341 42.9946 -10.8963 4.42386 -10.8963 -17.4156 GPRESSAVG: 46028500 -57.8071 6.72171 6.79555 9.50271 40.8226 -11.3919 5.37323 -10.4643 -17.5056 TIMING: 46028500 CPU: 43584.9, 0.00904534/step Wall: 43584.9, 0.00904534/step, 9.97877 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46028500 1868.1752 10306.5143 6820.4857 90.0298 -68020.8471 -590.7073 0.0000 0.0000 21828.0593 -27698.2902 308.4633 -49526.3495 -27528.3871 307.9171 23.5461 50.1529 310052.5523 -10.1889 -11.4967 PRESSURE: 46029000 -196.565 -80.8519 -168.814 -80.8519 57.2592 201.821 -168.814 201.821 491.69 GPRESSURE: 46029000 -129.135 56.5197 -314.339 29.3441 158.461 77.4651 -41.3281 248.233 313.511 PRESSAVG: 46029000 -23.2922 8.01803 24.5746 8.01803 76.0934 6.59166 24.5746 6.59166 37.6655 GPRESSAVG: 46029000 -23.4905 6.99805 23.7183 8.14848 78.4341 5.63203 26.2403 7.24678 37.5179 TIMING: 46029000 CPU: 43589.4, 0.00896585/step Wall: 43589.4, 0.00896585/step, 9.88983 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46029000 1864.9950 10368.1701 6841.7634 88.1757 -67613.5545 -796.5570 0.0000 0.0000 21895.5532 -27351.4541 309.4171 -49247.0073 -27175.7352 308.3868 117.4614 114.2792 311073.0281 30.1555 30.8205 LDB: ============= START OF LOAD BALANCING ============== 43594 LDB: ============== END OF LOAD BALANCING =============== 43594 LDB: =============== DONE WITH MIGRATION ================ 43594 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43594.4 LDB: Largest compute 280 load 0.041148 is 13.7% of average load 0.301423 LDB: Average compute 0.011379 is 3.8% of average load 0.301423 LDB: TIME 43594.4 LOAD: AVG 0.301423 MAX 0.333047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43594.4 LOAD: AVG 0.301423 MAX 0.333047 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43594.4 LOAD: AVG 0.301423 MAX 0.319445 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43594.4 LDB: =============== DONE WITH MIGRATION ================ 43594.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46029500 480.664 -216.38 139.37 -216.38 754.477 -446.16 139.37 -446.16 94.2979 GPRESSURE: 46029500 467.341 -35.0552 -37.993 -195.887 708.528 -448.921 156.211 -355.664 124.893 PRESSAVG: 46029500 -53.203 60.0189 39.9466 60.0189 32.1796 -27.3765 39.9466 -27.3765 3.20929 GPRESSAVG: 46029500 -54.7658 61.5772 38.3243 58.9017 30.9846 -27.4358 41.3948 -30.8928 3.55623 TIMING: 46029500 CPU: 43593.9, 0.00894451/step Wall: 43593.9, 0.0089445/step, 9.86504 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46029500 1863.9714 10329.6998 6844.7642 84.0880 -67834.6259 -564.3789 0.0000 0.0000 21836.4524 -27440.0290 308.5819 -49276.4814 -27271.2736 309.3538 443.1464 433.5876 309875.2824 -5.9380 -6.7417 WRITING COORDINATES TO DCD FILE AT STEP 46030000 WRITING COORDINATES TO RESTART FILE AT STEP 46030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46030000 -87.854 -5.83189 -132.728 -5.83189 -143.144 189.265 -132.728 189.265 181.318 GPRESSURE: 46030000 -79.5667 92.4562 -145.973 128.304 -58.1045 138.473 -224.367 262.305 174.09 PRESSAVG: 46030000 -16.3241 33.6675 52.6384 33.6675 64.5216 18.0781 52.6384 18.0781 27.4899 GPRESSAVG: 46030000 -17.9004 34.3639 52.1093 33.0887 64.0935 19.1741 50.1523 15.6855 26.5515 TIMING: 46030000 CPU: 43598.4, 0.0091058/step Wall: 43598.4, 0.0091058/step, 10.0417 hours remaining, 3762.855469 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: 46030000 1882.2137 10364.2712 6882.9168 86.8898 -67664.8642 -635.3209 0.0000 0.0000 21844.2504 -27239.6432 308.6921 -49083.8936 -27063.8612 309.4485 -16.5603 12.1398 310355.0472 25.2292 24.2482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46030000 PRESSURE: 46030500 -665.706 98.6666 -15.3477 98.6666 14.3848 -175.752 -15.3477 -175.752 -196.05 GPRESSURE: 46030500 -492.578 180.65 -54.0256 115.756 -71.1647 -259.393 -52.2796 -64.1258 -247.122 PRESSAVG: 46030500 -59.2659 3.73042 -34.0862 3.73042 71.4742 16.814 -34.0862 16.814 -18.5582 GPRESSAVG: 46030500 -59.3377 2.95686 -32.1605 5.16999 72.3319 16.5868 -31.0777 17.5357 -19.0881 TIMING: 46030500 CPU: 43602.9, 0.00888004/step Wall: 43602.9, 0.00888004/step, 9.79148 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46030500 1842.6220 10333.0912 6864.4539 77.6605 -67541.6539 -796.8058 0.0000 0.0000 22141.7209 -27078.9112 312.8958 -49220.6321 -26886.2330 310.3806 -282.4573 -270.2882 311657.6705 -2.1166 -2.0313 LDB: ============= START OF LOAD BALANCING ============== 43608.4 LDB: ============== END OF LOAD BALANCING =============== 43608.4 LDB: =============== DONE WITH MIGRATION ================ 43608.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43608.7 LDB: Largest compute 118 load 0.040327 is 13.4% of average load 0.300419 LDB: Average compute 0.011335 is 3.8% of average load 0.300419 LDB: TIME 43608.7 LOAD: AVG 0.300419 MAX 0.323192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43608.7 LOAD: AVG 0.300419 MAX 0.323192 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43608.7 LOAD: AVG 0.300419 MAX 0.318357 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43608.7 LDB: =============== DONE WITH MIGRATION ================ 43608.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46031000 30.887 60.7504 375.71 60.7504 742.706 -17.2561 375.71 -17.2561 1026.66 GPRESSURE: 46031000 222.57 -74.425 277.346 233.691 641.323 -114.769 270.795 -266.349 1053.24 PRESSAVG: 46031000 -42.2329 -2.99809 -21.7283 -2.99809 66.7098 6.78343 -21.7283 6.78343 -1.80453 GPRESSAVG: 46031000 -43.1124 -4.34251 -23.1723 -3.58794 67.8722 6.22867 -19.8028 6.82012 -3.19614 TIMING: 46031000 CPU: 43607.3, 0.00891571/step Wall: 43607.3, 0.00891571/step, 9.82957 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46031000 1928.7868 10413.4427 6839.5898 79.3501 -67697.6786 -505.5270 0.0000 0.0000 22028.1088 -26913.9275 311.2903 -48942.0362 -26749.8731 310.6166 600.0836 639.0431 311155.3134 7.5575 7.1879 PRESSURE: 46031500 28.9736 -340.617 70.2587 -340.617 -1143.71 -13.623 70.2587 -13.623 -171.649 GPRESSURE: 46031500 -69.4188 -454.77 173.606 -450.534 -903.879 34.8243 -134.955 -35.27 -191.752 PRESSAVG: 46031500 21.2045 -1.50907 -14.1766 -1.50907 9.15268 -7.95961 -14.1766 -7.95961 -7.57822 GPRESSAVG: 46031500 21.123 -2.69447 -13.5294 -2.10999 9.19131 -7.36841 -15.5876 -6.94742 -6.39591 TIMING: 46031500 CPU: 43611.7, 0.008861/step Wall: 43611.7, 0.008861/step, 9.76802 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46031500 1851.6913 10356.3500 6830.8134 73.5530 -67501.9475 -684.7262 0.0000 0.0000 21836.5070 -27237.7589 308.5827 -49074.2659 -27066.7000 310.9572 -428.7964 -388.3498 310652.0323 7.5930 7.9728 PRESSURE: 46032000 -231.283 -276.903 148.953 -276.903 -277.167 -180.352 148.953 -180.352 -584.438 GPRESSURE: 46032000 -261.798 -253.553 214.035 -246.342 -264.487 -223.923 3.0902 -17.1217 -401.017 PRESSAVG: 46032000 24.5561 -51.7433 11.3734 -51.7433 -41.3662 66.9787 11.3734 66.9787 -25.0514 GPRESSAVG: 46032000 23.0182 -52.1719 12.1787 -48.4433 -39.8112 66.6905 11.2404 67.5929 -24.3745 TIMING: 46032000 CPU: 43616.2, 0.0089221/step Wall: 43616.2, 0.0089221/step, 9.83413 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46032000 1909.1083 10281.5570 6824.7843 88.7693 -67598.3279 -698.0682 0.0000 0.0000 21980.4589 -27211.7183 310.6170 -49192.1772 -27033.6772 310.2094 -364.2959 -309.1006 312435.0582 -13.9538 -13.7225 PRESSURE: 46032500 -390.914 213.421 -339.191 213.421 -84.2476 263.696 -339.191 263.696 -168.407 GPRESSURE: 46032500 -184.261 105.696 -256.393 109.783 -290.231 342.224 -245.101 259.179 -161.808 PRESSAVG: 46032500 12.8895 31.7032 27.0109 31.7032 -25.6829 4.47573 27.0109 4.47573 -0.850023 GPRESSAVG: 46032500 13.296 31.2014 27.7647 32.0059 -24.9826 6.00962 27.3586 3.74306 -2.129 TIMING: 46032500 CPU: 43620.7, 0.00890739/step Wall: 43620.7, 0.00890739/step, 9.81669 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46032500 1908.0096 10291.1213 6912.4292 86.5283 -67716.2064 -560.7615 0.0000 0.0000 22112.1181 -26966.7615 312.4775 -49078.8796 -26788.9214 311.2676 -214.5229 -212.1001 313032.5247 -4.5478 -4.6052 LDB: ============= START OF LOAD BALANCING ============== 43622.6 LDB: ============== END OF LOAD BALANCING =============== 43622.6 LDB: =============== DONE WITH MIGRATION ================ 43622.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43623 LDB: Largest compute 2500 load 0.039260 is 13.1% of average load 0.300839 LDB: Average compute 0.011330 is 3.8% of average load 0.300839 LDB: TIME 43623 LOAD: AVG 0.300839 MAX 0.324871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43623 LOAD: AVG 0.300839 MAX 0.324871 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43623 LOAD: AVG 0.300839 MAX 0.317944 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43623 LDB: =============== DONE WITH MIGRATION ================ 43623 Info: useSync: 1 useProxySync: 0 PRESSURE: 46033000 -154.911 372.504 -41.1022 372.504 72.0623 -205.268 -41.1022 -205.268 -15.5064 GPRESSURE: 46033000 -117.626 290.032 79.2532 232.282 60.4335 -150.488 -101.103 -210.699 32.9066 PRESSAVG: 46033000 -54.9137 61.8439 -20.0638 61.8439 -7.97738 -52.2697 -20.0638 -52.2697 -31.6667 GPRESSAVG: 46033000 -54.1321 62.1494 -19.3391 60.8754 -8.70623 -52.516 -18.6416 -54.7493 -31.403 TIMING: 46033000 CPU: 43625.1, 0.00884231/step Wall: 43625.1, 0.00884231/step, 9.74374 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46033000 1861.6115 10262.5887 6864.6217 73.7896 -67627.9441 -620.8853 0.0000 0.0000 21843.3182 -27342.8997 308.6790 -49186.2179 -27176.2686 310.0229 -32.7852 -8.0954 311516.5077 -31.5193 -31.4138 PRESSURE: 46033500 97.4571 182.883 -86.8028 182.883 -141.605 447.688 -86.8028 447.688 107.298 GPRESSURE: 46033500 103.23 247.918 28.462 156.851 -167.653 417.647 -167.884 245.852 210.2 PRESSAVG: 46033500 34.9251 -4.74648 -69.416 -4.74648 43.055 43.6889 -69.416 43.6889 17.0658 GPRESSAVG: 46033500 33.1719 -5.06829 -68.4638 -3.426 43.1082 42.3014 -69.964 42.7579 17.1995 TIMING: 46033500 CPU: 43629.5, 0.00887907/step Wall: 43629.5, 0.00887907/step, 9.78301 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46033500 1867.3844 10422.5325 6874.9883 88.2615 -68130.7023 -478.0333 0.0000 0.0000 22048.9472 -27306.6216 311.5848 -49355.5689 -27132.3057 308.9360 21.0502 48.5925 309915.9971 31.6820 31.1599 PRESSURE: 46034000 -531.663 253.146 351.675 253.146 -595.437 49.7363 351.675 49.7363 -1033.87 GPRESSURE: 46034000 -500.455 213.989 366.006 150.452 -577.121 -27.2229 202.261 142.645 -994.799 PRESSAVG: 46034000 49.2458 12.7241 9.71493 12.7241 1.38082 62.7997 9.71493 62.7997 -1.0855 GPRESSAVG: 46034000 50.3096 12.0997 8.75466 11.465 1.01935 64.5209 13.0665 62.4269 -0.945484 TIMING: 46034000 CPU: 43634, 0.00892853/step Wall: 43634, 0.00892853/step, 9.83626 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46034000 1907.4778 10302.2161 6824.0504 86.7307 -67657.0932 -774.7858 0.0000 0.0000 22092.6706 -27218.7333 312.2027 -49311.4039 -27042.8723 310.1250 -720.3241 -690.7915 310607.6536 16.5137 16.7945 LDB: ============= START OF LOAD BALANCING ============== 43636.8 LDB: ============== END OF LOAD BALANCING =============== 43636.8 LDB: =============== DONE WITH MIGRATION ================ 43636.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43637.2 LDB: Largest compute 101 load 0.038209 is 12.7% of average load 0.301607 LDB: Average compute 0.011399 is 3.8% of average load 0.301607 LDB: TIME 43637.2 LOAD: AVG 0.301607 MAX 0.322355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43637.2 LOAD: AVG 0.301607 MAX 0.322355 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43637.2 LOAD: AVG 0.301607 MAX 0.319326 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43637.2 LDB: =============== DONE WITH MIGRATION ================ 43637.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46034500 373.689 88.0348 -70.6061 88.0348 106.543 122.212 -70.6061 122.212 369.278 GPRESSURE: 46034500 289.701 167.401 -172.271 225.864 324.725 191.714 -17.9081 80.9138 287.472 PRESSAVG: 46034500 -49.3928 13.6598 -0.67753 13.6598 15.2022 17.8345 -0.67753 17.8345 -5.38092 GPRESSAVG: 46034500 -50.2525 15.4751 -1.62853 14.5097 16.2626 17.291 -1.59054 17.3159 -5.94508 TIMING: 46034500 CPU: 43638.5, 0.00894366/step Wall: 43638.5, 0.00894366/step, 9.85169 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46034500 1891.7831 10253.3553 6846.3946 85.8076 -67675.4535 -683.8205 0.0000 0.0000 22020.2467 -27261.6866 311.1792 -49281.9333 -27093.3439 310.3837 283.1699 300.6326 310278.8618 -13.1905 -13.3117 WRITING COORDINATES TO DCD FILE AT STEP 46035000 WRITING COORDINATES TO RESTART FILE AT STEP 46035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46035000 -965.862 -47.3967 259.466 -47.3967 30.2723 -305.121 259.466 -305.121 184.183 GPRESSURE: 46035000 -1002.64 -24.2413 260.204 -126.471 66.9695 -162.05 162.53 -174.418 205.393 PRESSAVG: 46035000 14.8946 13.742 -40.3053 13.742 6.54201 42.5848 -40.3053 42.5848 -8.64264 GPRESSAVG: 46035000 17.1708 11.7898 -38.8522 13.5821 5.62435 41.7282 -40.7483 41.2714 -9.14685 TIMING: 46035000 CPU: 43642.9, 0.00898465/step Wall: 43642.9, 0.00898465/step, 9.8956 hours remaining, 3762.855469 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: 46035000 1879.9698 10373.7135 6866.8790 82.1637 -67723.1964 -611.8876 0.0000 0.0000 21902.1718 -27230.1862 309.5106 -49132.3580 -27048.0977 309.7396 -250.4688 -243.4258 311294.7864 4.2647 4.5494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46035000 PRESSURE: 46035500 -8.17364 -60.2739 -219.729 -60.2739 169.24 16.6475 -219.729 16.6475 65.5781 GPRESSURE: 46035500 -44.6274 -0.495182 -378.696 -55.4307 140.581 35.7633 -182.714 -154.603 233.649 PRESSAVG: 46035500 -36.7904 -4.2994 -21.825 -4.2994 25.3832 -0.146584 -21.825 -0.146584 -11.4719 GPRESSAVG: 46035500 -36.0809 -5.63168 -21.0841 -5.66218 23.688 0.455315 -20.3586 2.13618 -10.5017 TIMING: 46035500 CPU: 43647.4, 0.00888072/step Wall: 43647.4, 0.00888072/step, 9.7799 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46035500 1852.1905 10250.8872 6922.8365 72.5815 -67324.4472 -834.2094 0.0000 0.0000 22037.0362 -27023.1247 311.4165 -49060.1609 -26848.7066 310.9743 75.5481 109.8675 312735.9014 -7.6264 -7.6315 LDB: ============= START OF LOAD BALANCING ============== 43651.1 LDB: ============== END OF LOAD BALANCING =============== 43651.1 LDB: =============== DONE WITH MIGRATION ================ 43651.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43651.5 LDB: Largest compute 280 load 0.038165 is 12.7% of average load 0.300774 LDB: Average compute 0.011369 is 3.8% of average load 0.300774 LDB: TIME 43651.5 LOAD: AVG 0.300774 MAX 0.328827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43651.5 LOAD: AVG 0.300774 MAX 0.328827 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43651.5 LOAD: AVG 0.300774 MAX 0.317579 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43651.5 LDB: =============== DONE WITH MIGRATION ================ 43651.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46036000 640.654 78.6228 -83.4921 78.6228 118.304 132.479 -83.4921 132.479 150.791 GPRESSURE: 46036000 526.495 141.027 -68.5592 -52.8212 154.101 98.8868 4.75324 198.491 283.318 PRESSAVG: 46036000 -25.1773 22.7136 -33.1978 22.7136 23.6312 -3.42218 -33.1978 -3.42218 -10.6136 GPRESSAVG: 46036000 -26.5175 22.4554 -32.8826 21.6951 22.6558 -3.48929 -34.6354 -1.62296 -10.6563 TIMING: 46036000 CPU: 43651.8, 0.00890425/step Wall: 43651.8, 0.00890425/step, 9.80456 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46036000 1869.0890 10393.2992 6900.6164 85.0088 -67898.8329 -387.2558 0.0000 0.0000 22063.8092 -26974.2661 311.7948 -49038.0753 -26810.0328 311.3810 303.2495 321.3048 310795.8647 -4.0532 -4.8393 PRESSURE: 46036500 182.895 24.8792 287.34 24.8792 546.886 -367.352 287.34 -367.352 -39.9136 GPRESSURE: 46036500 297.771 -143.692 372.597 194.857 483.14 -472.397 238.54 -351.058 -46.0665 PRESSAVG: 46036500 -15.6901 -17.3393 -12.764 -17.3393 87.2612 19.463 -12.764 19.463 -14.7882 GPRESSAVG: 46036500 -16.2589 -17.9629 -11.8004 -17.5971 87.7323 21.0906 -14.1575 18.2648 -14.8477 TIMING: 46036500 CPU: 43656.3, 0.00891128/step Wall: 43656.3, 0.00891128/step, 9.81107 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46036500 1880.7318 10505.1135 6873.9428 103.9343 -67684.3610 -529.6845 0.0000 0.0000 21957.2060 -26893.1171 310.2884 -48850.3231 -26719.2589 310.9537 229.9557 244.9481 311828.2502 18.9276 18.8752 PRESSURE: 46037000 322.5 -225.913 10.4585 -225.913 619.371 230.236 10.4585 230.236 -311.111 GPRESSURE: 46037000 346.096 -260.447 112.423 -212.495 512.827 97.1481 -8.53046 -88.5542 -143.119 PRESSAVG: 46037000 -56.7135 -26.2488 -37.4171 -26.2488 52.8376 29.5309 -37.4171 29.5309 -4.52199 GPRESSAVG: 46037000 -56.2016 -23.6047 -37.3523 -27.7152 50.844 29.5948 -35.1271 30.5687 -4.88519 TIMING: 46037000 CPU: 43660.7, 0.00891056/step Wall: 43660.7, 0.00891056/step, 9.80904 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46037000 1914.3794 10294.4805 6858.5290 88.7856 -67628.6765 -661.3381 0.0000 0.0000 22006.5365 -27127.3036 310.9855 -49133.8401 -26950.3918 311.0293 210.2532 238.6015 311344.3504 -2.7993 -3.4142 LDB: ============= START OF LOAD BALANCING ============== 43665.4 LDB: ============== END OF LOAD BALANCING =============== 43665.4 LDB: =============== DONE WITH MIGRATION ================ 43665.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43665.7 LDB: Largest compute 96 load 0.037822 is 12.5% of average load 0.301737 LDB: Average compute 0.011378 is 3.8% of average load 0.301737 LDB: TIME 43665.7 LOAD: AVG 0.301737 MAX 0.326965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43665.7 LOAD: AVG 0.301737 MAX 0.326965 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43665.7 LOAD: AVG 0.301737 MAX 0.319139 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43665.8 LDB: =============== DONE WITH MIGRATION ================ 43665.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46037500 -114.188 -213.423 -73.6652 -213.423 428.394 29.8686 -73.6652 29.8686 -361.619 GPRESSURE: 46037500 -242.841 -325.935 -148.381 -2.43322 415.18 46.7278 98.0805 -85.0385 -155.45 PRESSAVG: 46037500 -29.7617 -31.1322 26.7506 -31.1322 7.8284 51.7768 26.7506 51.7768 -2.64553 GPRESSAVG: 46037500 -29.1785 -31.8444 26.5283 -28.5473 8.67609 53.4064 26.7122 51.8296 -3.04285 TIMING: 46037500 CPU: 43665.2, 0.00898842/step Wall: 43665.2, 0.00898842/step, 9.8935 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46037500 1879.1219 10335.5661 6806.6085 86.2880 -67624.2052 -712.5138 0.0000 0.0000 21994.2851 -27234.8495 310.8123 -49229.1346 -27059.7695 310.1350 -15.8044 5.6296 312388.3832 -8.1929 -7.8484 PRESSURE: 46038000 107.195 -158.349 168.124 -158.349 -83.748 214.817 168.124 214.817 -81.7135 GPRESSURE: 46038000 20.2684 -146.763 -126.511 -105.185 105.149 187.65 25.6624 281.201 -117.536 PRESSAVG: 46038000 -4.19215 -4.67428 4.2433 -4.67428 3.9843 7.90925 4.2433 7.90925 4.50922 GPRESSAVG: 46038000 -4.68157 -2.55639 4.20277 -6.15108 2.8123 5.65754 3.7734 8.934 5.18306 TIMING: 46038000 CPU: 43669.7, 0.0089091/step Wall: 43669.7, 0.0089091/step, 9.80496 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46038000 1867.0018 10310.4712 6830.5787 81.8685 -67621.0475 -727.9218 0.0000 0.0000 21948.3899 -27310.6590 310.1638 -49259.0489 -27128.0438 309.4331 -19.4222 2.6273 311164.1593 1.4338 1.1046 PRESSURE: 46038500 -212.361 -162.309 179.698 -162.309 -279.59 63.5236 179.698 63.5236 -259.884 GPRESSURE: 46038500 -176.211 114.786 248.21 -191.651 -197.867 277.794 392.33 -22.5527 -300.661 PRESSAVG: 46038500 -35.4842 2.42275 56.3356 2.42275 41.3517 -17.9951 56.3356 -17.9951 5.2574 GPRESSAVG: 46038500 -34.8816 0.991241 56.4726 1.30158 41.8782 -19.5666 57.2933 -18.2854 3.41659 TIMING: 46038500 CPU: 43674.2, 0.0089428/step Wall: 43674.2, 0.0089428/step, 9.84081 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46038500 1866.4667 10340.8136 6866.6022 77.6613 -67561.8667 -625.9579 0.0000 0.0000 21940.7094 -27095.5714 310.0552 -49036.2808 -26912.0848 310.5393 -250.6117 -224.9133 312131.4182 3.7083 3.4711 LDB: ============= START OF LOAD BALANCING ============== 43679.7 LDB: ============== END OF LOAD BALANCING =============== 43679.7 LDB: =============== DONE WITH MIGRATION ================ 43679.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43680 LDB: Largest compute 1508 load 0.037667 is 12.6% of average load 0.299762 LDB: Average compute 0.011307 is 3.8% of average load 0.299762 LDB: TIME 43680 LOAD: AVG 0.299762 MAX 0.330696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43680 LOAD: AVG 0.299762 MAX 0.330696 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43680 LOAD: AVG 0.299762 MAX 0.31764 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43680 LDB: =============== DONE WITH MIGRATION ================ 43680 Info: useSync: 1 useProxySync: 0 PRESSURE: 46039000 376.322 -251.841 -140.526 -251.841 194.247 278.07 -140.526 278.07 -749.558 GPRESSURE: 46039000 349.645 -135.305 -65.4302 -153.934 143.543 219.781 91.9743 207.711 -610.179 PRESSAVG: 46039000 19.6709 -2.52792 61.2238 -2.52792 73.0667 4.69674 61.2238 4.69674 -9.38963 GPRESSAVG: 46039000 20.4587 -2.91213 61.8519 -2.10271 73.0512 5.02357 59.9911 2.88329 -9.21712 TIMING: 46039000 CPU: 43678.6, 0.00890542/step Wall: 43678.6, 0.00890542/step, 9.79843 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46039000 1892.5391 10328.9985 6845.0211 81.2514 -67294.4917 -726.0451 0.0000 0.0000 22088.0475 -26784.6792 312.1374 -48872.7266 -26597.5867 311.3559 -59.6630 -38.9969 313120.0414 27.7827 28.0976 PRESSURE: 46039500 -141.197 -164.783 -66.2532 -164.783 -345.443 -131.174 -66.2532 -131.174 124.254 GPRESSURE: 46039500 3.6887 -340.959 19.5889 -249.548 -291.619 -29.007 -132.772 -216.597 -13.4601 PRESSAVG: 46039500 -31.408 13.0434 -11.3608 13.0434 42.2179 73.5201 -11.3608 73.5201 -19.7565 GPRESSAVG: 46039500 -32.3778 12.1367 -9.68171 13.943 41.9418 72.3581 -14.6146 74.5651 -18.8388 TIMING: 46039500 CPU: 43683, 0.00883744/step Wall: 43683, 0.00883744/step, 9.72241 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46039500 1895.8453 10367.6538 6798.9618 82.0699 -67799.0330 -536.8874 0.0000 0.0000 22021.3286 -27170.0611 311.1945 -49191.3897 -26991.4242 310.7674 -120.7953 -100.4635 312595.5142 -2.9822 -3.0916 WRITING COORDINATES TO DCD FILE AT STEP 46040000 WRITING COORDINATES TO RESTART FILE AT STEP 46040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46040000 -368.401 235.117 249.593 235.117 -133.654 160.265 249.593 160.265 -394.773 GPRESSURE: 46040000 -458.185 340.682 206.624 101.043 -118.845 81.774 281.454 160.742 -300.079 PRESSAVG: 46040000 23.9543 -21.4741 10.3095 -21.4741 49.1587 -7.86953 10.3095 -7.86952 -7.56076 GPRESSAVG: 46040000 23.5966 -19.0515 9.49462 -21.0009 47.6353 -8.11229 9.8636 -9.35872 -7.76339 TIMING: 46040000 CPU: 43687.5, 0.00897904/step Wall: 43687.5, 0.00897904/step, 9.87694 hours remaining, 3762.855469 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: 46040000 1894.8849 10332.0669 6894.2595 95.7716 -67478.0747 -619.2193 0.0000 0.0000 22044.7161 -26835.5951 311.5250 -48880.3112 -26667.9303 311.1330 -298.9427 -292.3694 312563.9687 21.8507 21.1562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46040000 PRESSURE: 46040500 -307.986 103.943 214.599 103.943 871.68 361.45 214.599 361.45 -94.7338 GPRESSURE: 46040500 -124.396 180.777 345.445 1.91763 727.002 336.161 113.236 7.02032 -76.1199 PRESSAVG: 46040500 -29.4592 -17.0113 64.6544 -17.0113 56.2791 -37.4433 64.6544 -37.4433 16.9529 GPRESSAVG: 46040500 -30.9157 -18.0368 65.3105 -14.4943 56.2544 -36.9544 62.284 -37.7584 18.0267 TIMING: 46040500 CPU: 43692, 0.00888574/step Wall: 43692, 0.00888574/step, 9.77308 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46040500 1821.6270 10418.1906 6899.6811 79.3720 -67433.9540 -742.6840 0.0000 0.0000 21997.6474 -26960.1199 310.8599 -48957.7674 -26778.1823 311.5825 156.3201 175.4952 312297.8945 14.5909 14.4551 LDB: ============= START OF LOAD BALANCING ============== 43693.9 LDB: ============== END OF LOAD BALANCING =============== 43693.9 LDB: =============== DONE WITH MIGRATION ================ 43693.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43694.3 LDB: Largest compute 280 load 0.039461 is 13.1% of average load 0.300632 LDB: Average compute 0.011323 is 3.8% of average load 0.300632 LDB: TIME 43694.3 LOAD: AVG 0.300632 MAX 0.327029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43694.3 LOAD: AVG 0.300632 MAX 0.327029 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43694.3 LOAD: AVG 0.300632 MAX 0.316881 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43694.3 LDB: =============== DONE WITH MIGRATION ================ 43694.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46041000 206.702 -411.614 543.192 -411.614 17.5916 -100.595 543.192 -100.595 363.96 GPRESSURE: 46041000 235.054 -339.981 386.001 -285.427 98.4536 -250.337 379.314 31.4024 273.414 PRESSAVG: 46041000 -69.1791 -20.4384 22.3006 -20.4384 138.719 24.3728 22.3006 24.3728 -25.2259 GPRESSAVG: 46041000 -68.5801 -20.1967 20.6935 -20.3418 137.166 25.2569 21.6549 22.1805 -23.9517 TIMING: 46041000 CPU: 43696.4, 0.00891976/step Wall: 43696.4, 0.00891976/step, 9.80926 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46041000 1862.3723 10343.4027 6803.5521 97.0710 -67292.7268 -785.6852 0.0000 0.0000 21996.2159 -26975.7980 310.8396 -48972.0139 -26806.6514 311.5001 196.0848 202.3073 311952.7652 14.7714 14.8782 PRESSURE: 46041500 75.9215 -102.363 202.29 -102.363 519.228 -113.297 202.29 -113.297 -383.766 GPRESSURE: 46041500 31.2357 -259.257 277.94 -358.999 677.784 -40.815 35.1059 -113.828 -428.355 PRESSAVG: 46041500 -46.1687 -4.68269 5.32881 -4.68269 60.5482 -22.1395 5.32881 -22.1395 17.4402 GPRESSAVG: 46041500 -44.3189 -5.84956 4.91589 -4.62353 62.8566 -21.4482 6.11513 -23.6937 16.5177 TIMING: 46041500 CPU: 43700.9, 0.00890362/step Wall: 43700.9, 0.00890362/step, 9.79028 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46041500 1859.4645 10279.6026 6822.6040 78.3788 -67734.7952 -646.3909 0.0000 0.0000 22047.4249 -27293.7112 311.5633 -49341.1362 -27119.3120 309.8837 70.4610 93.5550 313032.8148 10.6066 11.6851 PRESSURE: 46042000 553.384 203.396 117.038 203.396 -25.6262 -247.509 117.038 -247.509 357.636 GPRESSURE: 46042000 409.993 249.639 -119.439 253.797 135.392 -281.013 121.141 -354.75 267.534 PRESSAVG: 46042000 -24.6508 6.09404 -9.026 6.09404 11.2854 -16.9072 -9.026 -16.9072 -12.5358 GPRESSAVG: 46042000 -26.0763 7.15486 -9.98878 6.79632 11.1477 -16.3037 -9.98269 -15.996 -11.5632 TIMING: 46042000 CPU: 43705.3, 0.00892881/step Wall: 43705.3, 0.00892881/step, 9.81673 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46042000 1842.7979 10389.8326 6929.1527 81.8074 -67827.5935 -494.0635 0.0000 0.0000 21883.5990 -27194.4673 309.2482 -49078.0664 -27025.8442 310.1947 295.1315 270.9728 311936.2042 -8.6337 -8.8306 LDB: ============= START OF LOAD BALANCING ============== 43708.2 LDB: ============== END OF LOAD BALANCING =============== 43708.2 LDB: =============== DONE WITH MIGRATION ================ 43708.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43708.5 LDB: Largest compute 280 load 0.037199 is 12.4% of average load 0.299880 LDB: Average compute 0.011314 is 3.8% of average load 0.299880 LDB: TIME 43708.5 LOAD: AVG 0.29988 MAX 0.320933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43708.5 LOAD: AVG 0.29988 MAX 0.320933 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43708.5 LOAD: AVG 0.29988 MAX 0.317069 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43708.5 LDB: =============== DONE WITH MIGRATION ================ 43708.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46042500 -455.889 -2.5123 -178.741 -2.5123 -103.949 1.47668 -178.741 1.47668 -155.103 GPRESSURE: 46042500 -311.459 -39.6389 -63.1821 -80.3492 21.8438 -263.323 -160.537 42.3261 -325.36 PRESSAVG: 46042500 -57.0755 -14.0026 -69.3039 -14.0026 2.85475 24.663 -69.3039 24.663 11.1557 GPRESSAVG: 46042500 -57.8617 -14.1227 -67.7521 -14.995 1.59446 25.8257 -67.3603 25.2625 10.9103 TIMING: 46042500 CPU: 43709.8, 0.0088744/step Wall: 43709.8, 0.0088744/step, 9.75568 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46042500 1840.1349 10345.9823 6867.5266 85.6901 -67854.3878 -551.6532 0.0000 0.0000 21806.3865 -27460.3206 308.1571 -49266.7071 -27297.7879 310.2930 -238.3135 -204.9919 311779.0142 -14.3550 -15.1190 PRESSURE: 46043000 283.038 -73.4567 -348.159 -73.4567 370.966 360.145 -348.159 360.145 388.36 GPRESSURE: 46043000 282.815 -208.431 -452.186 30.5316 313.735 526.249 -354.941 305.714 518.175 PRESSAVG: 46043000 37.1339 -0.152978 -78.3773 -0.152978 21.5979 26.3326 -78.3773 26.3326 2.88595 GPRESSAVG: 46043000 37.7354 -0.614523 -79.9393 1.70184 24.6729 26.1879 -79.6544 26.8749 3.90811 TIMING: 46043000 CPU: 43714.3, 0.00895468/step Wall: 43714.3, 0.00895468/step, 9.84268 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46043000 1829.7157 10405.0264 6856.9752 81.0530 -67555.6360 -767.0002 0.0000 0.0000 22019.9610 -27129.9049 311.1752 -49149.8660 -26954.1289 309.8558 347.4544 371.5750 311673.5666 20.5392 22.1055 PRESSURE: 46043500 -219.037 467.211 95.3961 467.211 175.715 68.4701 95.3961 68.4701 263.582 GPRESSURE: 46043500 -241.882 204.775 161.413 349.506 210.474 -52.3174 89.9354 233.503 319.821 PRESSAVG: 46043500 29.5157 -13.4384 -20.6029 -13.4384 36.8375 -37.8373 -20.6029 -37.8373 38.4206 GPRESSAVG: 46043500 28.6442 -13.3222 -16.8295 -15.9964 36.0635 -37.759 -19.3644 -37.5736 38.6321 TIMING: 46043500 CPU: 43718.8, 0.00903886/step Wall: 43718.8, 0.00903886/step, 9.93396 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46043500 1844.5251 10264.8283 6894.4708 92.7257 -67708.3093 -578.1914 0.0000 0.0000 21966.9981 -27222.9527 310.4267 -49189.9508 -27056.1112 310.9436 73.4199 96.1376 311456.5808 34.9246 34.4466 LDB: ============= START OF LOAD BALANCING ============== 43722.5 LDB: ============== END OF LOAD BALANCING =============== 43722.5 LDB: =============== DONE WITH MIGRATION ================ 43722.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43722.9 LDB: Largest compute 280 load 0.040849 is 13.6% of average load 0.299846 LDB: Average compute 0.011293 is 3.8% of average load 0.299846 LDB: TIME 43722.9 LOAD: AVG 0.299846 MAX 0.322862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43722.9 LOAD: AVG 0.299846 MAX 0.322862 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43722.9 LOAD: AVG 0.299846 MAX 0.317775 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43722.9 LDB: =============== DONE WITH MIGRATION ================ 43722.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46044000 291.419 301.342 106.798 301.342 349.611 -439.622 106.798 -439.622 -22.1732 GPRESSURE: 46044000 414.161 214.663 -184.433 382.662 112.968 -400.837 168.381 -266.082 219.723 PRESSAVG: 46044000 60.1988 0.0613373 43.931 0.0613373 -61.2114 57.8211 43.931 57.8211 9.06038 GPRESSAVG: 46044000 59.4433 2.47499 41.5571 1.50009 -60.0081 59.0901 43.3424 57.4935 9.02055 TIMING: 46044000 CPU: 43723.3, 0.00902927/step Wall: 43723.3, 0.00902927/step, 9.92217 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46044000 1927.0236 10206.1841 6878.7799 83.7835 -67739.4578 -563.3479 0.0000 0.0000 21949.2945 -27257.7401 310.1766 -49207.0347 -27086.9706 309.7730 206.2855 248.9507 311946.8116 2.6826 2.8186 PRESSURE: 46044500 166.892 -17.0248 -85.4795 -17.0248 -268.987 4.82232 -85.4795 4.82232 12.7411 GPRESSURE: 46044500 139.249 -135.892 -181.19 -216.371 -229.415 -34.7039 -145.82 -212.481 100.374 PRESSAVG: 46044500 4.62954 28.8719 -32.5212 28.8719 -34.5453 -5.4224 -32.5212 -5.4224 -19.9642 GPRESSAVG: 46044500 5.03764 27.4347 -32.5066 28.1745 -33.9614 -4.84071 -32.1331 -6.45629 -17.0971 TIMING: 46044500 CPU: 43727.8, 0.00893473/step Wall: 43727.8, 0.00893473/step, 9.81704 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46044500 1851.8415 10371.5744 6910.9165 84.4195 -67882.6193 -564.1427 0.0000 0.0000 21858.1682 -27369.8418 308.8888 -49228.0100 -27198.6908 309.2523 -29.7849 3.4028 311296.1776 -16.6267 -15.3403 WRITING COORDINATES TO DCD FILE AT STEP 46045000 WRITING COORDINATES TO RESTART FILE AT STEP 46045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46045000 82.687 228.563 -105.62 228.563 -371.973 -520.586 -105.62 -520.586 -234.334 GPRESSURE: 46045000 112.214 108.968 -168.023 84.1751 -271.922 -508.805 -130.94 -454.251 -205.774 PRESSAVG: 46045000 0.30109 -10.202 -27.3106 -10.202 -24.9009 -42.8326 -27.3106 -42.8326 -7.5743 GPRESSAVG: 46045000 -0.482257 -9.41333 -28.9819 -14.7523 -25.6628 -44.7141 -23.1518 -40.8596 -7.80942 TIMING: 46045000 CPU: 43732.3, 0.00910076/step Wall: 43732.3, 0.00910076/step, 9.99819 hours remaining, 3762.855469 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: 46045000 1914.2454 10191.9716 6875.5891 94.1906 -67740.4450 -460.6624 0.0000 0.0000 21961.4894 -27163.6213 310.3489 -49125.1107 -26980.9561 309.7046 -174.5397 -121.8273 312529.4682 -10.7247 -11.3182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46045000 LDB: ============= START OF LOAD BALANCING ============== 43737 LDB: ============== END OF LOAD BALANCING =============== 43737 LDB: =============== DONE WITH MIGRATION ================ 43737 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43737.3 LDB: Largest compute 280 load 0.040103 is 13.3% of average load 0.301478 LDB: Average compute 0.011358 is 3.8% of average load 0.301478 LDB: TIME 43737.3 LOAD: AVG 0.301478 MAX 0.326397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43737.3 LOAD: AVG 0.301478 MAX 0.326397 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43737.3 LOAD: AVG 0.301478 MAX 0.319003 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43737.3 LDB: =============== DONE WITH MIGRATION ================ 43737.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46045500 170.874 79.8222 390.06 79.8222 97.0904 -12.4016 390.06 -12.4016 -260.97 GPRESSURE: 46045500 61.7589 240.229 250.652 149.353 187.937 -149.673 246.409 139.409 -198.814 PRESSAVG: 46045500 -27.4582 -8.34385 36.3156 -8.34385 88.4937 -16.9255 36.3156 -16.9255 -14.2426 GPRESSAVG: 46045500 -26.5242 -11.0773 36.5259 -7.87713 87.3558 -19.068 34.9203 -17.0992 -14.8063 TIMING: 46045500 CPU: 43736.8, 0.00899924/step Wall: 43736.8, 0.00899925/step, 9.88542 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46045500 1844.7489 10363.1603 6836.9806 77.8746 -67739.2450 -622.3734 0.0000 0.0000 22033.6707 -27205.1833 311.3689 -49238.8540 -27034.5245 310.4493 2.3315 16.9606 312185.7030 15.5976 15.3417 PRESSURE: 46046000 -228.086 -73.2939 338.925 -73.2939 -686.256 120.493 338.925 120.493 -272.214 GPRESSURE: 46046000 -312.833 -159.28 152.217 -4.03342 -530.661 62.9842 327.89 -98.3693 -240.543 PRESSAVG: 46046000 -3.02858 16.0896 5.33488 16.0896 -33.8852 10.1627 5.33488 10.1627 9.54117 GPRESSAVG: 46046000 -4.24553 15.5853 5.62039 17.7815 -35.8535 10.0034 3.08548 10.898 9.85865 TIMING: 46046000 CPU: 43741.3, 0.00892624/step Wall: 43741.3, 0.00892624/step, 9.80399 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46046000 1887.6933 10282.9679 6886.7555 80.6183 -67954.0056 -449.4381 0.0000 0.0000 21913.9489 -27351.4596 309.6771 -49265.4085 -27178.9165 309.9378 -395.5187 -361.3457 311607.4063 -9.1242 -10.0801 PRESSURE: 46046500 135.852 -139.663 -176.34 -139.663 291.495 335.723 -176.34 335.723 150.929 GPRESSURE: 46046500 202.088 -324.377 -165.464 -100.891 231.084 207.499 -164.836 414.858 201.549 PRESSAVG: 46046500 42.5911 12.5853 20.9364 12.5853 2.92618 42.8032 20.9364 42.8032 27.722 GPRESSAVG: 46046500 43.4926 13.3855 20.3991 9.83616 1.09833 41.5614 21.342 42.3885 26.4743 TIMING: 46046500 CPU: 43745.7, 0.00886745/step Wall: 43745.7, 0.00886745/step, 9.73819 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46046500 1880.8610 10326.2152 6844.2780 78.1277 -67754.6146 -609.9976 0.0000 0.0000 21756.6259 -27478.5042 307.4539 -49235.1302 -27308.1821 309.0172 192.7586 211.5734 311884.7425 24.4131 23.6884 LDB: ============= START OF LOAD BALANCING ============== 43751.2 LDB: ============== END OF LOAD BALANCING =============== 43751.2 LDB: =============== DONE WITH MIGRATION ================ 43751.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43751.6 LDB: Largest compute 280 load 0.037376 is 12.5% of average load 0.299810 LDB: Average compute 0.011326 is 3.8% of average load 0.299810 LDB: TIME 43751.6 LOAD: AVG 0.29981 MAX 0.326323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43751.6 LOAD: AVG 0.29981 MAX 0.326323 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43751.6 LOAD: AVG 0.29981 MAX 0.317224 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43751.6 LDB: =============== DONE WITH MIGRATION ================ 43751.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46047000 -508.01 -11.1531 109.645 -11.1531 -138.185 148.654 109.645 148.654 86.8176 GPRESSURE: 46047000 -320.838 -43.5253 -56.0719 -1.3402 -242.301 228.214 112.25 151.208 97.3191 PRESSAVG: 46047000 -15.5961 -3.39152 -16.9728 -3.39152 25.4474 -13.9116 -16.9728 -13.9116 -0.81269 GPRESSAVG: 46047000 -14.5024 -4.76697 -17.6027 -3.98224 26.3119 -12.9293 -16.5233 -14.7526 -1.01516 TIMING: 46047000 CPU: 43750.2, 0.00892005/step Wall: 43750.2, 0.00892005/step, 9.79471 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46047000 1850.3263 10258.0746 6828.9509 82.6338 -67732.7260 -568.1432 0.0000 0.0000 21828.8339 -27452.0496 308.4743 -49280.8835 -27281.2162 308.3627 -186.4591 -155.2734 312487.0155 3.0129 3.5981 PRESSURE: 46047500 -202.321 107.189 -386.95 107.189 238.56 502.246 -386.95 502.246 435.052 GPRESSURE: 46047500 -19.5931 -26.9703 -211.612 252.839 156.685 505.685 -278.112 159.652 329.633 PRESSAVG: 46047500 21.5345 -24.0823 -34.7482 -24.0823 -27.898 2.22356 -34.7482 2.22356 2.06039 GPRESSAVG: 46047500 21.0626 -25.7735 -31.4164 -27.0302 -28.1071 2.19863 -34.4802 1.29789 0.810135 TIMING: 46047500 CPU: 43754.6, 0.00888499/step Wall: 43754.6, 0.00888499/step, 9.75498 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46047500 1831.8728 10301.9908 6828.4555 74.2139 -67879.3229 -435.4178 0.0000 0.0000 21981.8667 -27296.3410 310.6369 -49278.2077 -27111.1807 308.7259 157.0969 155.5751 312475.1962 -1.4344 -2.0781 PRESSURE: 46048000 -212.144 423.74 -259.538 423.74 -87.2709 -134.108 -259.538 -134.108 23.8898 GPRESSURE: 46048000 -130.823 137.812 -160.62 101.118 -193.087 -371.519 -68.333 -68.2455 104.216 PRESSAVG: 46048000 -4.61472 17.9544 23.5793 17.9544 54.0625 42.333 23.5793 42.333 7.82798 GPRESSAVG: 46048000 -5.56618 17.6068 22.3462 16.1746 53.0864 42.158 25.5115 44.0116 9.91076 TIMING: 46048000 CPU: 43759.1, 0.00891137/step Wall: 43759.1, 0.00891137/step, 9.7827 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46048000 1813.6932 10306.7941 6915.5692 90.6270 -67650.5924 -603.8388 0.0000 0.0000 21968.4270 -27159.3208 310.4469 -49127.7477 -26992.0060 310.5117 -91.8418 -73.2313 311931.3511 19.0919 19.1436 PRESSURE: 46048500 320.2 10.0071 328.432 10.0071 486.638 -140.188 328.432 -140.188 69.0946 GPRESSURE: 46048500 375.233 96.8747 305.105 -40.549 399.248 -171.805 391.634 -40.6573 160.514 PRESSAVG: 46048500 9.50281 -26.1501 60.0485 -26.1501 -19.1529 -34.4007 60.0485 -34.4007 24.3968 GPRESSAVG: 46048500 9.25765 -26.2395 61.2752 -25.524 -18.5184 -32.7334 58.1716 -34.2075 23.8542 TIMING: 46048500 CPU: 43763.5, 0.00891725/step Wall: 43763.5, 0.00891725/step, 9.78792 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46048500 1900.3120 10406.1083 6802.5446 85.8784 -67954.1645 -408.7194 0.0000 0.0000 21882.1330 -27285.9076 309.2275 -49168.0406 -27120.9990 310.6867 291.9775 311.6647 311585.0224 4.9156 4.8645 LDB: ============= START OF LOAD BALANCING ============== 43765.5 LDB: ============== END OF LOAD BALANCING =============== 43765.5 LDB: =============== DONE WITH MIGRATION ================ 43765.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43765.8 LDB: Largest compute 280 load 0.037557 is 12.5% of average load 0.300320 LDB: Average compute 0.011327 is 3.8% of average load 0.300320 LDB: TIME 43765.8 LOAD: AVG 0.30032 MAX 0.325767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43765.8 LOAD: AVG 0.30032 MAX 0.325767 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43765.8 LOAD: AVG 0.30032 MAX 0.318157 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43765.8 LDB: =============== DONE WITH MIGRATION ================ 43765.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46049000 -233.345 -293.2 -97.793 -293.2 -19.6212 162.924 -97.793 162.924 215.219 GPRESSURE: 46049000 -32.2855 -113.512 -77.0825 -237.732 -76.2688 203.42 -135.506 -63.5565 148.723 PRESSAVG: 46049000 11.563 -12.8264 -0.633716 -12.8264 -45.1445 6.58689 -0.633716 6.58689 -7.44302 GPRESSAVG: 46049000 10.0449 -11.0274 -1.03141 -14.1999 -43.4446 5.48136 0.303051 6.12209 -7.20188 TIMING: 46049000 CPU: 43768, 0.00892811/step Wall: 43768, 0.00892811/step, 9.7986 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46049000 1833.6958 10277.4661 6862.9130 95.9029 -67664.0435 -647.1100 0.0000 0.0000 21825.0796 -27416.0963 308.4212 -49241.1759 -27236.9222 309.5886 -12.5825 13.3895 312050.8689 -13.6749 -13.5338 PRESSURE: 46049500 -59.02 -111.03 29.844 -111.03 -683.564 -248.186 29.844 -248.186 52.764 GPRESSURE: 46049500 -86.0146 -177.916 2.64126 -175.128 -502.509 -95.9161 -38.0825 -314.729 -50.3151 PRESSAVG: 46049500 46.2543 -55.6368 -67.3418 -55.6368 -30.3495 31.3695 -67.3418 31.3695 61.5126 GPRESSAVG: 46049500 46.6377 -55.5238 -67.6389 -55.5803 -28.9411 29.9256 -67.0227 32.2921 62.222 TIMING: 46049500 CPU: 43772.4, 0.00890448/step Wall: 43772.4, 0.00890448/step, 9.77143 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46049500 1825.5758 10257.6039 6910.1372 72.7687 -67649.5153 -683.1444 0.0000 0.0000 21969.5417 -27297.0324 310.4627 -49266.5741 -27129.5006 309.4272 -229.9400 -212.9463 312127.8248 25.8058 26.6395 WRITING COORDINATES TO DCD FILE AT STEP 46050000 WRITING COORDINATES TO RESTART FILE AT STEP 46050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46050000 -187.12 218.39 12.358 218.39 -326.594 -140.558 12.358 -140.558 -1000.4 GPRESSURE: 46050000 -160.091 437.304 105.893 81.312 -297.045 -265.488 202.814 -32.6441 -930.721 PRESSAVG: 46050000 -20.7622 20.9117 -40.5688 20.9117 -42.3678 17.3897 -40.5688 17.3897 -4.13975 GPRESSAVG: 46050000 -22.7682 20.6367 -40.782 20.7105 -42.7558 17.4115 -40.0253 19.0985 -5.25024 TIMING: 46050000 CPU: 43776.9, 0.00888/step Wall: 43776.9, 0.00888/step, 9.74334 hours remaining, 3762.855469 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: 46050000 1876.5582 10334.6596 6854.4610 82.0729 -67850.6276 -714.8180 0.0000 0.0000 22124.8841 -27292.8098 312.6579 -49417.6940 -27115.9397 310.1002 -504.7059 -462.6190 311330.4860 -22.4233 -23.5914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46050000 LDB: ============= START OF LOAD BALANCING ============== 43779.7 LDB: ============== END OF LOAD BALANCING =============== 43779.7 LDB: =============== DONE WITH MIGRATION ================ 43779.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43780.1 LDB: Largest compute 280 load 0.038000 is 12.6% of average load 0.302735 LDB: Average compute 0.011381 is 3.8% of average load 0.302735 LDB: TIME 43780.1 LOAD: AVG 0.302735 MAX 0.327336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43780.1 LOAD: AVG 0.302735 MAX 0.327336 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43780.1 LOAD: AVG 0.302735 MAX 0.320096 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43780.1 LDB: =============== DONE WITH MIGRATION ================ 43780.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46050500 353.586 -141.749 292.385 -141.749 -639.388 -267.741 292.385 -267.741 -117.044 GPRESSURE: 46050500 225.287 -134.495 180.871 -67.7675 -406.672 -181.609 86.4792 -194.462 -157.239 PRESSAVG: 46050500 -43.6304 -47.9102 14.7321 -47.9102 87.2229 25.8794 14.7321 25.8794 -20.8047 GPRESSAVG: 46050500 -43.5161 -48.8772 13.9152 -48.9793 87.3345 25.7653 16.1631 24.3088 -19.6783 TIMING: 46050500 CPU: 43781.3, 0.00892428/step Wall: 43781.3, 0.00892428/step, 9.79068 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46050500 1850.9820 10283.9365 6862.6061 85.4158 -67616.8804 -732.3499 0.0000 0.0000 21769.9966 -27496.2933 307.6428 -49266.2899 -27319.4521 309.9856 -134.2820 -112.8745 310913.6354 7.5959 8.0467 PRESSURE: 46051000 -431.591 13.3133 -442.974 13.3133 -193.573 -603.101 -442.974 -603.101 -249.275 GPRESSURE: 46051000 -532.884 -103.92 -323.318 118.473 -44.8843 -435.793 -210.856 -559.58 -250.216 PRESSAVG: 46051000 64.3978 -42.3261 -35.4822 -42.3261 -11.8294 -1.83469 -35.4822 -1.83469 46.4475 GPRESSAVG: 46051000 65.2642 -41.5602 -33.8317 -42.5316 -11.3348 0.851388 -33.4721 -2.35627 45.4839 TIMING: 46051000 CPU: 43785.8, 0.0089673/step Wall: 43785.8, 0.0089673/step, 9.83663 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46051000 1848.6219 10285.1851 6829.9731 76.0375 -67549.2361 -825.8457 0.0000 0.0000 21963.6397 -27371.6246 310.3793 -49335.2642 -27193.3641 308.9613 -291.4796 -275.9947 310756.7473 33.0053 33.1377 PRESSURE: 46051500 278.406 -173.144 -444.666 -173.144 238.732 -18.4009 -444.666 -18.4009 -426.717 GPRESSURE: 46051500 263.544 -122.046 -368.346 -222.45 145.739 121.448 -486.062 -148.43 -310.266 PRESSAVG: 46051500 -42.6864 41.1148 -32.0515 41.1148 11.0884 -10.8818 -32.0515 -10.8818 -12.4773 GPRESSAVG: 46051500 -37.7057 40.3182 -31.2745 42.0538 9.86367 -11.3747 -32.2054 -9.20001 -11.8589 TIMING: 46051500 CPU: 43790.3, 0.00900969/step Wall: 43790.3, 0.00900969/step, 9.88188 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46051500 1870.5486 10300.9384 6826.8372 91.1461 -67705.3593 -623.8298 0.0000 0.0000 21902.0976 -27337.6213 309.5096 -49239.7188 -27172.5632 309.7085 30.1406 33.0057 312333.3632 -14.6917 -13.2336 LDB: ============= START OF LOAD BALANCING ============== 43794.1 LDB: ============== END OF LOAD BALANCING =============== 43794.1 LDB: =============== DONE WITH MIGRATION ================ 43794.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43794.4 LDB: Largest compute 280 load 0.040985 is 13.6% of average load 0.300378 LDB: Average compute 0.011354 is 3.8% of average load 0.300378 LDB: TIME 43794.4 LOAD: AVG 0.300378 MAX 0.330824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43794.4 LOAD: AVG 0.300378 MAX 0.330824 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43794.4 LOAD: AVG 0.300378 MAX 0.318328 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43794.4 LDB: =============== DONE WITH MIGRATION ================ 43794.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46052000 -224.063 275.096 119.486 275.096 131.96 138.862 119.486 138.862 -311.699 GPRESSURE: 46052000 -307.239 255.714 -98.2402 228.851 163.875 73.8965 13.8079 188.822 -187.699 PRESSAVG: 46052000 -10.4128 -8.96606 -33.5947 -8.96606 -40.4845 -33.4262 -33.5947 -33.4262 -16.9964 GPRESSAVG: 46052000 -12.8272 -8.74295 -34.017 -10.8162 -39.1529 -33.2197 -33.1908 -33.1811 -18.3414 TIMING: 46052000 CPU: 43794.8, 0.00898499/step Wall: 43794.8, 0.00898499/step, 9.85354 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46052000 1897.9108 10338.3334 6837.6924 96.8863 -67425.6981 -771.4343 0.0000 0.0000 21845.0270 -27181.2825 308.7031 -49026.3095 -27011.7591 310.0339 -134.6006 -110.3545 312522.3213 -22.6312 -23.4405 PRESSURE: 46052500 -228.597 343.62 -121.72 343.62 -130.441 86.9268 -121.72 86.9268 64.9713 GPRESSURE: 46052500 -223.161 255.313 -302.933 190.569 -244.202 -26.1384 -15.8009 -49.7084 227.935 PRESSAVG: 46052500 -36.0053 38.4048 -29.8497 38.4048 20.0238 -10.3435 -29.8497 -10.3435 -18.1144 GPRESSAVG: 46052500 -35.9535 39.2847 -30.124 38.4728 16.6269 -12.2041 -30.2584 -12.0719 -18.5769 TIMING: 46052500 CPU: 43799.3, 0.00891848/step Wall: 43799.3, 0.00891848/step, 9.77936 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46052500 1886.5379 10405.2763 6886.4676 81.9779 -67537.1097 -682.0438 0.0000 0.0000 21901.3315 -27057.5624 309.4988 -48958.8939 -26895.7017 311.1049 -98.0221 -79.8096 312028.3764 -11.3653 -12.6345 PRESSURE: 46053000 -165.574 -29.4151 -208.099 -29.4151 -931.555 -184.674 -208.099 -184.674 -34.2373 GPRESSURE: 46053000 -109.221 -35.6676 5.7776 -118.75 -873.341 -215.363 -120.539 -120.879 -44.9409 PRESSAVG: 46053000 10.9366 61.4165 8.97253 61.4165 23.6753 -51.5208 8.97253 -51.5208 2.27278 GPRESSAVG: 46053000 8.68739 60.469 9.47621 62.2034 23.908 -51.8085 9.42078 -50.6487 1.44097 TIMING: 46053000 CPU: 43803.8, 0.00896676/step Wall: 43803.8, 0.00896676/step, 9.83105 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46053000 1928.0858 10385.4129 6785.8135 86.3058 -67646.0991 -741.4233 0.0000 0.0000 22207.4165 -26994.4879 313.8242 -49201.9044 -26816.3725 311.0634 -377.1218 -342.5011 311445.5482 12.2949 11.3455 LDB: ============= START OF LOAD BALANCING ============== 43808.4 LDB: ============== END OF LOAD BALANCING =============== 43808.4 LDB: =============== DONE WITH MIGRATION ================ 43808.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43808.8 LDB: Largest compute 2765 load 0.036309 is 12.1% of average load 0.300006 LDB: Average compute 0.011352 is 3.8% of average load 0.300006 LDB: TIME 43808.8 LOAD: AVG 0.300006 MAX 0.324845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43808.8 LOAD: AVG 0.300006 MAX 0.324845 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43808.8 LOAD: AVG 0.300006 MAX 0.317749 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43808.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43808.8 PRESSURE: 46053500 -98.7047 150.82 140.154 150.82 -225.068 -238.975 140.154 -238.975 -15.2524 GPRESSURE: 46053500 99.8591 289.642 154.593 92.6571 -174.757 -351.108 123.899 -152.642 -155.188 PRESSAVG: 46053500 -13.3768 15.5474 -41.5424 15.5474 48.3633 -39.2294 -41.5424 -39.2294 10.3171 GPRESSAVG: 46053500 -13.7483 16.1869 -42.0927 14.3758 49.114 -38.5027 -40.36 -39.6437 8.73565 TIMING: 46053500 CPU: 43808.3, 0.00898728/step Wall: 43808.3, 0.00898728/step, 9.85231 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46053500 1853.5379 10433.1746 6872.5687 88.4995 -67606.1734 -707.0950 0.0000 0.0000 22019.0188 -27046.4689 311.1619 -49065.4877 -26876.0182 311.9614 -113.0084 -76.6951 311063.9694 15.1012 14.7004 PRESSURE: 46054000 209.301 -51.8681 -102.444 -51.8681 -35.8571 -316.497 -102.444 -316.497 -287.333 GPRESSURE: 46054000 216.149 -248.192 -207.191 -90.0191 15.7632 -448.374 103.903 -396.1 -275.934 PRESSAVG: 46054000 -12.5734 -43.3348 -51.0821 -43.3348 73.2282 -109.092 -51.0821 -109.092 21.5856 GPRESSAVG: 46054000 -10.8047 -47.5417 -50.8966 -43.0965 73.2308 -104.44 -51.0396 -110.939 21.1956 TIMING: 46054000 CPU: 43812.8, 0.00899851/step Wall: 43812.8, 0.00899851/step, 9.86336 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46054000 1911.9766 10385.9015 6911.8707 86.9690 -67726.0827 -567.3613 0.0000 0.0000 21911.7659 -27084.9602 309.6462 -48996.7261 -26919.4513 310.6024 -37.9633 -14.6740 311368.6688 27.4135 27.8739 PRESSURE: 46054500 -531.897 -40.1756 187.884 -40.1756 -407.895 176.57 187.884 176.57 -618.901 GPRESSURE: 46054500 -531.664 97.0003 268.861 27.9103 -387.568 180.962 -15.4624 44.1415 -606.583 PRESSAVG: 46054500 -22.3382 -58.6596 35.7591 -58.6596 25.7075 -49.7204 35.7591 -49.7204 39.6582 GPRESSAVG: 46054500 -22.2363 -58.9156 36.2489 -58.5861 25.7315 -50.3736 37.4058 -48.8697 39.4628 TIMING: 46054500 CPU: 43817.3, 0.00898779/step Wall: 43817.3, 0.00898779/step, 9.85037 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46054500 1880.0539 10421.8661 6884.9383 84.8622 -67734.8302 -607.9201 0.0000 0.0000 21782.8412 -27288.1885 307.8243 -49071.0297 -27126.6025 310.4817 -519.5643 -508.6051 312488.3450 14.3425 14.3193 LDB: ============= START OF LOAD BALANCING ============== 43822.8 LDB: ============== END OF LOAD BALANCING =============== 43822.8 LDB: =============== DONE WITH MIGRATION ================ 43822.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43823.1 LDB: Largest compute 93 load 0.036126 is 12.0% of average load 0.300099 LDB: Average compute 0.011341 is 3.8% of average load 0.300099 LDB: TIME 43823.1 LOAD: AVG 0.300099 MAX 0.3369 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43823.1 LOAD: AVG 0.300099 MAX 0.3369 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43823.1 LOAD: AVG 0.300099 MAX 0.318091 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43823.1 LDB: =============== DONE WITH MIGRATION ================ 43823.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46055000 WRITING COORDINATES TO RESTART FILE AT STEP 46055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46055000 -716.857 196.876 220.151 196.876 -1136.56 109.999 220.151 109.999 -183.788 GPRESSURE: 46055000 -632.993 275.248 302.778 238.643 -1028.49 175.561 237.146 150.993 -279.46 PRESSAVG: 46055000 -80.1283 -18.593 7.13832 -18.593 10.268 -33.5506 7.13832 -33.5506 -18.291 GPRESSAVG: 46055000 -79.0271 -15.8155 6.97656 -19.4711 10.7756 -33.3752 7.95202 -35.5408 -17.0179 TIMING: 46055000 CPU: 43821.7, 0.00898132/step Wall: 43821.7, 0.00898132/step, 9.84203 hours remaining, 3762.855469 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: 46055000 1917.2076 10330.4555 6899.2917 92.3792 -67419.5800 -889.0718 0.0000 0.0000 22021.6940 -27047.6237 311.1997 -49069.3177 -26878.8216 309.8259 -679.0668 -646.9808 312103.4397 -29.3838 -28.4232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46055000 PRESSURE: 46055500 279.712 194.913 51.4267 194.913 -226.689 91.0265 51.4267 91.0265 -198.386 GPRESSURE: 46055500 85.7013 229.325 62.5548 -31.2024 -30.5565 81.3371 47.8835 -64.3251 -189.845 PRESSAVG: 46055500 -68.0268 50.9464 -65.643 50.9464 53.1219 30.8223 -65.643 30.8223 19.0466 GPRESSAVG: 46055500 -67.4748 49.7444 -64.5819 51.8873 54.0927 29.6689 -67.3406 29.7465 18.5442 TIMING: 46055500 CPU: 43826.2, 0.00890546/step Wall: 43826.2, 0.00890546/step, 9.75766 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46055500 1826.7467 10324.1257 6831.7915 82.8744 -68006.0952 -561.2904 0.0000 0.0000 21889.9202 -27611.9271 309.3375 -49501.8473 -27447.2006 309.1549 -48.4540 -44.9000 310666.0728 1.3806 1.7207 PRESSURE: 46056000 -41.6888 222.212 -228.815 222.212 226.403 69.5621 -228.815 69.5621 171.031 GPRESSURE: 46056000 113.49 121.95 -182.726 160.087 108.871 296.506 -190.491 107.046 189.779 PRESSAVG: 46056000 -44.9296 21.9524 0.15321 21.9524 89.5414 -37.726 0.15321 -37.726 2.46627 GPRESSAVG: 46056000 -44.4164 22.3399 1.40493 19.1662 88.9787 -36.8536 -2.69251 -37.9165 3.37555 TIMING: 46056000 CPU: 43830.7, 0.00896321/step Wall: 43830.7, 0.00896321/step, 9.81969 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46056000 1838.4416 10512.4954 6886.8432 74.1440 -67931.3467 -682.0636 0.0000 0.0000 21921.4630 -27380.0231 309.7833 -49301.4861 -27215.0870 308.2772 118.5815 137.3799 309883.9255 15.6927 15.9793 PRESSURE: 46056500 49.8759 -4.49259 281.744 -4.49259 687.721 -155.074 281.744 -155.074 -849.219 GPRESSURE: 46056500 161.689 -130.958 110.482 63.5352 585.287 140.514 126.706 -329.849 -788.497 PRESSAVG: 46056500 -35.8427 22.2738 14.2467 22.2738 -61.9163 23.4345 14.2467 23.4345 7.4222 GPRESSAVG: 46056500 -37.5517 20.5907 14.6692 21.3344 -59.4096 24.2179 15.6492 24.7191 6.61843 TIMING: 46056500 CPU: 43835.1, 0.00891994/step Wall: 43835.1, 0.00891994/step, 9.77106 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46056500 1885.5837 10239.6043 6800.9315 86.0461 -68050.2629 -523.1829 0.0000 0.0000 21988.0778 -27573.2024 310.7246 -49561.2801 -27390.8036 309.3400 -37.2071 -13.8404 311251.9457 -30.1122 -30.1143 LDB: ============= START OF LOAD BALANCING ============== 43837.1 LDB: ============== END OF LOAD BALANCING =============== 43837.1 LDB: =============== DONE WITH MIGRATION ================ 43837.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43837.4 LDB: Largest compute 280 load 0.040888 is 13.6% of average load 0.300670 LDB: Average compute 0.011341 is 3.8% of average load 0.300670 LDB: TIME 43837.4 LOAD: AVG 0.30067 MAX 0.322256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43837.4 LOAD: AVG 0.30067 MAX 0.322256 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43837.5 LOAD: AVG 0.30067 MAX 0.318652 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43837.5 LDB: =============== DONE WITH MIGRATION ================ 43837.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46057000 -852.233 214.212 -179.633 214.212 -281.531 212.867 -179.633 212.867 -216.395 GPRESSURE: 46057000 -859.062 230.218 -282.469 242.766 -97.5243 170.866 -152.582 90.4407 -284.377 PRESSAVG: 46057000 16.2963 29.9959 -71.8707 29.9959 8.84382 -79.5964 -71.8707 -79.5964 23.7716 GPRESSAVG: 46057000 18.6635 30.795 -71.8789 32.0467 9.39209 -79.3457 -72.6936 -79.1834 23.2997 TIMING: 46057000 CPU: 43839.6, 0.00889989/step Wall: 43839.6, 0.00889989/step, 9.74785 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46057000 1853.8675 10339.4958 6862.6208 75.4241 -67953.3459 -569.9501 0.0000 0.0000 21883.2609 -27508.6270 309.2434 -49391.8879 -27346.4412 309.0440 -450.0530 -413.6543 311086.6611 16.3039 17.1184 PRESSURE: 46057500 19.8613 117.184 218.495 117.184 -126.182 -312.837 218.495 -312.837 162.573 GPRESSURE: 46057500 -17.1382 32.6983 279.571 92.7056 -67.8262 -239.389 247.961 -69.8668 233.538 PRESSAVG: 46057500 -10.5363 -61.0464 -15.7127 -61.0464 0.643312 -28.9867 -15.7127 -28.9867 -13.2296 GPRESSAVG: 46057500 -11.4838 -58.9747 -16.5559 -62.1997 1.50516 -30.0069 -14.9825 -28.7157 -11.849 TIMING: 46057500 CPU: 43844, 0.00882587/step Wall: 43844, 0.00882587/step, 9.66556 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46057500 1904.2893 10342.6918 6827.5792 80.3517 -67724.0585 -669.2984 0.0000 0.0000 21783.2697 -27455.1752 307.8304 -49238.4449 -27286.8918 308.7369 18.7508 49.5246 309808.5603 -7.7075 -7.2759 PRESSURE: 46058000 -152.385 -108.703 304.303 -108.703 -284.097 -69.984 304.303 -69.984 -160.103 GPRESSURE: 46058000 -154.277 -240.847 316.473 -256.467 -75.2627 -79.518 325.497 29.8001 -251.055 PRESSAVG: 46058000 25.4374 -22.3957 -2.82359 -22.3957 17.0261 -58.9349 -2.82359 -58.9349 34.9632 GPRESSAVG: 46058000 24.9629 -23.2718 -4.23482 -20.7876 18.39 -59.2549 -3.46027 -59.4805 35.4691 TIMING: 46058000 CPU: 43848.5, 0.00903054/step Wall: 43848.5, 0.00903054/step, 9.88845 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46058000 1842.6478 10261.1928 6843.3510 89.4364 -67690.7036 -677.2835 0.0000 0.0000 21870.5134 -27460.8457 309.0633 -49331.3590 -27306.4721 308.8020 -198.8617 -160.1982 310996.9471 25.8089 26.2740 LDB: ============= START OF LOAD BALANCING ============== 43851.4 LDB: ============== END OF LOAD BALANCING =============== 43851.4 LDB: =============== DONE WITH MIGRATION ================ 43851.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43851.7 LDB: Largest compute 96 load 0.037320 is 12.4% of average load 0.301890 LDB: Average compute 0.011385 is 3.8% of average load 0.301890 LDB: TIME 43851.7 LOAD: AVG 0.30189 MAX 0.328346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43851.7 LOAD: AVG 0.30189 MAX 0.328346 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43851.7 LOAD: AVG 0.30189 MAX 0.319323 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43851.7 LDB: =============== DONE WITH MIGRATION ================ 43851.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46058500 10.512 123.768 -235.018 123.768 360.286 290.129 -235.018 290.129 433.362 GPRESSURE: 46058500 82.0965 88.5532 -324.333 222.64 348.591 281.6 -182.845 188.901 462.18 PRESSAVG: 46058500 -48.073 50.1352 6.47417 50.1352 96.6242 -5.06765 6.47417 -5.06765 -23.0774 GPRESSAVG: 46058500 -48.9253 51.1009 4.27606 49.5905 96.6343 -2.74032 5.03883 -7.17355 -22.2051 TIMING: 46058500 CPU: 43853, 0.00896914/step Wall: 43853, 0.00896914/step, 9.81996 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46058500 1858.6393 10289.3932 6802.2351 89.5548 -67729.1292 -605.4576 0.0000 0.0000 22001.4038 -27293.3607 310.9129 -49294.7645 -27113.0200 309.5232 268.0534 297.6225 310077.9045 8.4913 8.5013 PRESSURE: 46059000 130.742 331.177 31.5616 331.177 -8.84216 374.5 31.5616 374.5 448.406 GPRESSURE: 46059000 92.0554 529.193 -30.8296 477.165 205.228 294.863 172.639 466.189 358.323 PRESSAVG: 46059000 -70.2177 44.0416 -22.7255 44.0416 24.7055 -32.0435 -22.7255 -32.0435 0.646728 GPRESSAVG: 46059000 -71.2161 42.2748 -20.9837 44.0977 25.8748 -31.6594 -24.5001 -31.894 1.63821 TIMING: 46059000 CPU: 43857.5, 0.0089251/step Wall: 43857.5, 0.0089251/step, 9.77051 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46059000 1897.8370 10440.3789 6867.9639 92.1168 -67810.7630 -468.3486 0.0000 0.0000 21747.5725 -27233.2425 307.3259 -48980.8150 -27068.7288 309.9622 190.1020 218.5354 311537.9835 -14.9551 -14.5677 PRESSURE: 46059500 463.616 -170.423 135.017 -170.423 -47.8591 -128.047 135.017 -128.047 537.154 GPRESSURE: 46059500 389.259 2.97908 62.5115 -78.6337 -26.8703 -124.453 108.193 -146.024 597.879 PRESSAVG: 46059500 -28.122 28.9909 -36.5527 28.9909 23.3604 6.31821 -36.5527 6.31821 25.9069 GPRESSAVG: 46059500 -26.6215 28.7621 -35.4531 28.1879 22.3898 6.88603 -38.2633 6.258 24.9588 TIMING: 46059500 CPU: 43862, 0.008967/step Wall: 43862, 0.008967/step, 9.81513 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46059500 1795.3524 10537.9432 6903.0951 83.2752 -67645.1086 -594.0058 0.0000 0.0000 21996.4764 -26922.9720 310.8433 -48919.4484 -26749.4885 310.0621 317.6369 320.0892 311816.9297 7.0484 6.9090 LDB: ============= START OF LOAD BALANCING ============== 43865.7 LDB: ============== END OF LOAD BALANCING =============== 43865.7 LDB: =============== DONE WITH MIGRATION ================ 43865.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43866 LDB: Largest compute 96 load 0.035961 is 12.0% of average load 0.300597 LDB: Average compute 0.011340 is 3.8% of average load 0.300597 LDB: TIME 43866 LOAD: AVG 0.300597 MAX 0.324849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43866 LOAD: AVG 0.300597 MAX 0.324849 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43866 LOAD: AVG 0.300597 MAX 0.318121 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43866 LDB: =============== DONE WITH MIGRATION ================ 43866 Info: useSync: 1 useProxySync: 0 PRESSURE: 46060000 -368.678 152.828 -168.612 152.828 -248.417 -465.108 -168.612 -465.108 -430.842 GPRESSURE: 46060000 -271.818 -39.7546 -6.17738 96.2225 -277.085 -646.515 -377.51 -266.865 -352.842 PRESSAVG: 46060000 -3.40118 1.96415 -69.861 1.96415 -43.5721 -68.1789 -69.861 -68.1789 -9.77168 GPRESSAVG: 46060000 -1.61133 2.83642 -69.8294 1.30469 -42.8008 -69.8784 -68.7661 -67.5157 -9.15021 TIMING: 46060000 CPU: 43866.4, 0.00892857/step Wall: 43866.4, 0.00892857/step, 9.77182 hours remaining, 3762.855469 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: 46060000 1938.0720 10293.4983 6849.1244 96.4581 -67741.7119 -650.6443 0.0000 0.0000 21965.4988 -27249.7045 310.4056 -49215.2033 -27071.5726 311.2119 -349.3123 -300.5816 310872.1161 -18.9150 -17.8541 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46060000 WRITING COORDINATES TO DCD FILE AT STEP 46060000 WRITING COORDINATES TO RESTART FILE AT STEP 46060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46060500 358.202 -175.02 -28.6364 -175.02 176.338 195.34 -28.6364 195.34 681.557 GPRESSURE: 46060500 383.06 63.8933 46.1857 -150.309 244.585 26.7918 25.4252 85.4569 672.443 PRESSAVG: 46060500 -69.4315 64.2507 2.25266 64.2507 48.4115 -22.7219 2.25266 -22.7219 -5.00485 GPRESSAVG: 46060500 -67.7288 61.2776 2.62486 64.1731 48.0149 -23.4195 2.37024 -22.0079 -3.11033 TIMING: 46060500 CPU: 43870.9, 0.00896723/step Wall: 43870.9, 0.00896723/step, 9.81289 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46060500 1834.9797 10375.0249 6888.3599 86.0488 -67713.6008 -514.7935 0.0000 0.0000 22057.4305 -26986.5505 311.7047 -49043.9810 -26815.4042 311.4006 405.3655 433.3626 311838.8040 -8.6750 -7.6081 PRESSURE: 46061000 -39.9889 158.743 -170.461 158.743 -247.608 -29.782 -170.461 -29.782 192.69 GPRESSURE: 46061000 67.2526 190.646 -159.663 144.803 -190.204 -148.238 -321.962 210.394 125.231 PRESSAVG: 46061000 10.8291 -42.2691 -22.6007 -42.2691 30.947 39.4881 -22.6007 39.4881 -36.3381 GPRESSAVG: 46061000 11.9754 -41.7564 -21.3311 -41.7988 33.6574 40.5909 -25.4926 39.4394 -38.3709 TIMING: 46061000 CPU: 43875.4, 0.00890497/step Wall: 43875.4, 0.00890497/step, 9.74353 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46061000 1814.2454 10434.3159 6822.3843 88.6374 -67762.9126 -699.7052 0.0000 0.0000 22069.9729 -27233.0620 311.8819 -49303.0348 -27053.3917 310.9890 -31.6357 0.7597 311559.4066 1.8127 2.4206 LDB: ============= START OF LOAD BALANCING ============== 43880 LDB: ============== END OF LOAD BALANCING =============== 43880 LDB: =============== DONE WITH MIGRATION ================ 43880 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43880.3 LDB: Largest compute 101 load 0.037242 is 12.4% of average load 0.299514 LDB: Average compute 0.011335 is 3.8% of average load 0.299514 LDB: TIME 43880.3 LOAD: AVG 0.299514 MAX 0.319274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43880.4 LOAD: AVG 0.299514 MAX 0.319274 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43880.4 LOAD: AVG 0.299514 MAX 0.316107 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43880.4 LDB: =============== DONE WITH MIGRATION ================ 43880.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46061500 -562.117 -164.282 -441.056 -164.282 -529.677 -138.539 -441.056 -138.539 205.216 GPRESSURE: 46061500 -623.683 -109.794 -367.685 -172.988 -362.211 -251.589 -331.945 -190.117 173.584 PRESSAVG: 46061500 1.57181 -42.0416 -11.2922 -42.0416 8.37917 3.40891 -11.2922 3.40891 19.2122 GPRESSAVG: 46061500 0.682686 -39.0365 -11.8326 -39.5072 8.24753 4.72475 -10.3633 1.92816 18.9981 TIMING: 46061500 CPU: 43879.8, 0.00896056/step Wall: 43879.8, 0.00896056/step, 9.80311 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46061500 1864.2543 10267.6147 6811.8538 78.0851 -67512.0594 -710.3721 0.0000 0.0000 21983.1078 -27217.5157 310.6544 -49200.6235 -27040.9361 309.9937 -295.5260 -270.7698 312100.5194 9.7210 9.3094 PRESSURE: 46062000 304.117 -126.347 -166.249 -126.347 -84.8115 53.7689 -166.249 53.7689 -152.858 GPRESSURE: 46062000 240.177 -26.7253 40.3251 -20.2689 -68.775 26.7848 -192.272 171.121 -80.3201 PRESSAVG: 46062000 53.1078 25.2984 -26.047 25.2984 -47.5574 -19.2071 -26.047 -19.2071 -12.5015 GPRESSAVG: 46062000 52.5759 25.068 -26.0872 25.3651 -47.5557 -21.12 -26.5268 -17.9652 -11.936 TIMING: 46062000 CPU: 43884.3, 0.00901969/step Wall: 43884.3, 0.00901969/step, 9.86654 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46062000 1845.9881 10339.2160 6901.6895 83.5742 -67915.2354 -597.3039 0.0000 0.0000 21732.1640 -27609.9074 307.1082 -49342.0715 -27444.4533 309.8873 22.1493 30.3606 310220.7433 -2.3170 -2.3053 PRESSURE: 46062500 149.602 -188.524 268.831 -188.524 -254.713 13.865 268.831 13.865 -47.7669 GPRESSURE: 46062500 378.413 -29.367 180.708 -319.593 -347.617 104.836 144.222 -2.48704 -124.212 PRESSAVG: 46062500 47.9238 -33.4507 -17.6445 -33.4507 -55.5852 -3.1335 -17.6445 -3.1335 34.4743 GPRESSAVG: 46062500 50.3513 -34.4784 -19.2112 -35.5133 -53.4099 -1.9531 -17.7867 -4.1009 33.1674 TIMING: 46062500 CPU: 43888.9, 0.00902617/step Wall: 43888.9, 0.00902617/step, 9.87238 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46062500 1876.0956 10309.0800 6850.0901 82.3972 -67712.7404 -714.8426 0.0000 0.0000 21851.2822 -27458.6378 308.7915 -49309.9200 -27297.4515 307.7512 -50.9595 -31.1389 311274.1145 8.9376 10.0362 LDB: ============= START OF LOAD BALANCING ============== 43894.4 LDB: ============== END OF LOAD BALANCING =============== 43894.4 LDB: =============== DONE WITH MIGRATION ================ 43894.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43894.8 LDB: Largest compute 280 load 0.037761 is 12.5% of average load 0.301087 LDB: Average compute 0.011368 is 3.8% of average load 0.301087 LDB: TIME 43894.8 LOAD: AVG 0.301087 MAX 0.330672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43894.8 LOAD: AVG 0.301087 MAX 0.330672 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43894.8 LOAD: AVG 0.301087 MAX 0.318924 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43894.8 LDB: =============== DONE WITH MIGRATION ================ 43894.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46063000 217.067 148.676 191.511 148.676 235.931 435.541 191.511 435.541 82.155 GPRESSURE: 46063000 183.472 -167.118 347.031 170.597 281.283 470.956 -28.0854 161.073 131.218 PRESSAVG: 46063000 -14.5512 18.2983 38.5925 18.2983 22.4109 13.1003 38.5925 13.1003 9.87167 GPRESSAVG: 46063000 -14.7466 18.2511 39.7507 17.9435 20.6313 12.639 36.2843 13.4237 11.9042 TIMING: 46063000 CPU: 43893.4, 0.00904075/step Wall: 43893.4, 0.00904075/step, 9.88707 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46063000 1897.1682 10347.4795 6915.9177 95.9478 -67878.1124 -604.1636 0.0000 0.0000 22013.6304 -27212.1324 311.0857 -49225.7629 -27036.9610 309.7042 178.3843 198.6578 310916.6702 5.9104 5.9296 PRESSURE: 46063500 681.225 -33.0245 -208.465 -33.0245 247.77 -32.0739 -208.465 -32.0739 621.227 GPRESSURE: 46063500 593.801 -29.9589 -143.126 -194.158 418.602 12.1665 -276.227 37.3033 575.04 PRESSAVG: 46063500 13.5781 13.1995 -8.03854 13.1995 -2.38859 26.785 -8.03854 26.785 4.30553 GPRESSAVG: 46063500 12.8965 15.1165 -8.58529 14.322 -1.67908 26.5034 -5.8579 25.8032 4.65801 TIMING: 46063500 CPU: 43897.9, 0.00899435/step Wall: 43897.9, 0.00899435/step, 9.83507 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46063500 1860.3791 10350.4165 6877.5634 81.4830 -67802.3554 -657.0473 0.0000 0.0000 22085.0843 -27204.4763 312.0955 -49289.5606 -27037.6268 311.0943 516.7405 529.1476 310210.4823 5.1650 5.2918 PRESSURE: 46064000 -124.932 160.816 -376.892 160.816 -115.874 -153.5 -376.892 -153.5 -184.701 GPRESSURE: 46064000 -329.32 234.033 -426.138 165.05 42.5556 -253.084 -447.571 -97.0709 -79.9299 PRESSAVG: 46064000 39.4634 -49.0474 -53.504 -49.0474 6.6356 -61.1651 -53.504 -61.1651 28.3037 GPRESSAVG: 46064000 39.9315 -49.3769 -53.8622 -50.3377 7.07461 -62.9938 -53.0425 -61.4902 29.5952 TIMING: 46064000 CPU: 43902.4, 0.0091035/step Wall: 43902.4, 0.00910349/step, 9.95315 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46064000 1852.7391 10589.3922 6924.4947 93.5530 -67711.5475 -657.0909 0.0000 0.0000 21910.2102 -26998.2492 309.6242 -48908.4594 -26826.5518 311.3138 -141.8358 -122.2316 311400.1223 24.8009 25.5338 PRESSURE: 46064500 -298.145 58.1517 179.126 58.1517 112.195 114.348 179.126 114.348 160.662 GPRESSURE: 46064500 -302.53 -70.2202 313.781 -11.667 84.4024 236.652 118.921 101.354 224.891 PRESSAVG: 46064500 -48.1285 1.22492 -68.5288 1.22492 26.2758 9.45211 -68.5288 9.45211 -2.70001 GPRESSAVG: 46064500 -47.4833 0.888658 -67.0194 1.85125 27.4471 10.4996 -68.2376 9.03251 -4.701 TIMING: 46064500 CPU: 43906.9, 0.00892675/step Wall: 43906.9, 0.00892675/step, 9.75867 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46064500 1862.0426 10374.3197 6859.4514 91.1478 -67706.4724 -628.8498 0.0000 0.0000 22128.4363 -27019.9245 312.7081 -49148.3608 -26849.6097 311.5507 -8.4293 2.2546 310581.1890 -8.1842 -8.2457 LDB: ============= START OF LOAD BALANCING ============== 43908.8 LDB: ============== END OF LOAD BALANCING =============== 43908.8 LDB: =============== DONE WITH MIGRATION ================ 43908.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43909.2 LDB: Largest compute 101 load 0.039244 is 13.0% of average load 0.301775 LDB: Average compute 0.011398 is 3.8% of average load 0.301775 LDB: TIME 43909.2 LOAD: AVG 0.301775 MAX 0.32458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43909.2 LOAD: AVG 0.301775 MAX 0.32458 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43909.2 LOAD: AVG 0.301775 MAX 0.318677 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43909.2 LDB: =============== DONE WITH MIGRATION ================ 43909.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46065000 WRITING COORDINATES TO RESTART FILE AT STEP 46065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46065000 -142.842 -90.7026 261.951 -90.7026 306.238 -52.5463 261.951 -52.5463 -283.676 GPRESSURE: 46065000 -70.9448 151.876 171.625 -12.2878 321.876 -37.7677 366.711 -43.7813 -286.832 PRESSAVG: 46065000 2.90923 26.8736 16.0481 26.8736 45.7036 46.2322 16.0481 46.2322 17.1543 GPRESSAVG: 46065000 2.503 26.9193 16.1012 26.6437 45.937 48.0213 16.5309 46.0306 17.6926 TIMING: 46065000 CPU: 43911.4, 0.00899791/step Wall: 43911.4, 0.00899791/step, 9.83522 hours remaining, 3762.855469 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: 46065000 1851.2758 10307.4739 6855.1801 78.6019 -67799.1112 -550.8476 0.0000 0.0000 21921.2964 -27336.1306 309.7809 -49257.4270 -27162.5095 310.4071 -40.0933 -11.9669 310223.5300 21.9224 22.0442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46065000 PRESSURE: 46065500 -595.449 -96.5434 171.131 -96.5434 -160.877 -227.592 171.131 -227.592 -244.498 GPRESSURE: 46065500 -412.274 -201.489 146.046 -13.7272 -155.369 -246.25 206.411 -264.853 -368.238 PRESSAVG: 46065500 13.7822 -17.2623 -7.28562 -17.2623 -27.1232 -24.8105 -7.28562 -24.8105 14.761 GPRESSAVG: 46065500 13.7727 -16.626 -8.15133 -18.1801 -26.7911 -23.2443 -9.48407 -24.3734 14.082 TIMING: 46065500 CPU: 43915.9, 0.00910263/step Wall: 43915.9, 0.00910263/step, 9.94841 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46065500 1866.2692 10317.0771 6870.6768 77.7026 -67711.1043 -789.5714 0.0000 0.0000 21948.2626 -27420.6873 310.1620 -49368.9499 -27250.9672 310.0063 -333.6079 -311.9607 309962.4277 0.4733 0.3545 PRESSURE: 46066000 887.611 357.671 130.262 357.671 21.9702 -100.634 130.262 -100.634 683.097 GPRESSURE: 46066000 707.951 91.4076 49.0043 294.409 84.5972 -84.467 223.426 -62.9742 812.662 PRESSAVG: 46066000 -11.6199 51.0716 34.0224 51.0716 3.90711 -30.9066 34.0224 -30.9066 12.8663 GPRESSAVG: 46066000 -10.3559 49.2658 35.4674 53.0175 5.29816 -31.0617 33.2089 -30.186 11.9329 TIMING: 46066000 CPU: 43920.4, 0.00899343/step Wall: 43920.4, 0.00899343/step, 9.82782 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46066000 1861.5189 10430.6367 6843.5150 93.9560 -67939.4749 -575.5899 0.0000 0.0000 21973.2362 -27312.2019 310.5149 -49285.4382 -27140.7941 309.6449 530.8927 535.0700 309964.6782 1.7179 2.2917 LDB: ============= START OF LOAD BALANCING ============== 43923.3 LDB: ============== END OF LOAD BALANCING =============== 43923.3 LDB: =============== DONE WITH MIGRATION ================ 43923.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43923.6 LDB: Largest compute 280 load 0.038272 is 12.6% of average load 0.302667 LDB: Average compute 0.011384 is 3.8% of average load 0.302667 LDB: TIME 43923.7 LOAD: AVG 0.302667 MAX 0.329108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43923.7 LOAD: AVG 0.302667 MAX 0.329108 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43923.7 LOAD: AVG 0.302667 MAX 0.32059 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43923.7 LDB: =============== DONE WITH MIGRATION ================ 43923.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46066500 278.465 168.116 -54.6024 168.116 -338.727 23.9181 -54.6024 23.9181 31.5884 GPRESSURE: 46066500 145.767 186.868 -134.716 196.045 -314.665 142.983 141.414 16.6316 186.084 PRESSAVG: 46066500 11.801 -13.91 -54.0276 -13.91 34.8203 28.8674 -54.0276 28.8674 12.8484 GPRESSAVG: 46066500 12.1626 -14.9093 -54.8554 -14.0606 34.5002 28.2035 -53.5452 29.562 13.3645 TIMING: 46066500 CPU: 43925, 0.00904091/step Wall: 43925, 0.00904091/step, 9.87845 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46066500 1897.1370 10337.3513 6863.9975 89.5535 -67918.7020 -618.7669 0.0000 0.0000 21925.7202 -27423.7096 309.8434 -49349.4297 -27252.0129 309.4063 -9.5578 5.7288 311167.3192 19.8232 20.0091 PRESSURE: 46067000 -206.636 -257.923 -130.33 -257.923 -126.453 -55.3345 -130.33 -55.3345 197.206 GPRESSURE: 46067000 -200.945 -149.936 -195.647 -414.494 -171.199 -113.551 -177.434 9.27557 269.826 PRESSAVG: 46067000 38.018 3.46543 -62.6096 3.46543 -45.2893 -7.89067 -62.6096 -7.89067 4.04372 GPRESSAVG: 46067000 37.6387 4.43822 -63.8348 1.71601 -46.8271 -8.28471 -65.0672 -8.52358 3.09495 TIMING: 46067000 CPU: 43929.5, 0.00902665/step Wall: 43929.5, 0.00902666/step, 9.86162 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46067000 1831.4846 10397.8520 6848.9351 88.5077 -67769.9517 -554.2260 0.0000 0.0000 21828.0296 -27329.3686 308.4629 -49157.3982 -27161.2601 309.8302 -45.2941 -34.1061 311366.3241 -1.0759 -2.0311 PRESSURE: 46067500 157.046 -413.997 207.569 -413.997 -313.038 -265.018 207.569 -265.018 -163.869 GPRESSURE: 46067500 225.575 -202.979 110.24 -403.772 -255.565 -195.791 213.508 -216.339 -230.582 PRESSAVG: 46067500 -11.0183 -33.8819 -23.905 -33.8819 24.6462 -14.6355 -23.905 -14.6355 -10.9573 GPRESSAVG: 46067500 -12.7277 -35.9849 -24.7675 -33.8764 23.8042 -11.9115 -21.8249 -15.8904 -9.57231 TIMING: 46067500 CPU: 43934, 0.00908893/step Wall: 43934, 0.00908893/step, 9.92839 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46067500 1876.6256 10359.2003 6840.7835 85.7144 -67710.6783 -620.4343 0.0000 0.0000 22171.6178 -26997.1710 313.3183 -49168.7887 -26816.4125 310.5229 -106.6206 -86.8572 310871.8088 0.8902 0.5014 LDB: ============= START OF LOAD BALANCING ============== 43937.8 LDB: ============== END OF LOAD BALANCING =============== 43937.8 LDB: =============== DONE WITH MIGRATION ================ 43937.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43938.1 LDB: Largest compute 136 load 0.038239 is 12.7% of average load 0.300539 LDB: Average compute 0.011353 is 3.8% of average load 0.300539 LDB: TIME 43938.1 LOAD: AVG 0.300539 MAX 0.325078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43938.1 LOAD: AVG 0.300539 MAX 0.325078 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43938.1 LOAD: AVG 0.300539 MAX 0.317426 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43938.2 LDB: =============== DONE WITH MIGRATION ================ 43938.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46068000 -223.621 -167.794 316.122 -167.794 -82.1416 46.387 316.122 46.387 -121.264 GPRESSURE: 46068000 -231.089 -98.3165 402.016 -131.491 -198.793 139.196 152.357 89.0382 13.5103 PRESSAVG: 46068000 -33.8135 -58.9306 -42.1973 -58.9306 -29.1168 0.495225 -42.1973 0.495225 -19.4664 GPRESSAVG: 46068000 -32.7244 -59.4582 -41.677 -58.1154 -29.061 -1.70108 -43.0771 0.47319 -19.0382 TIMING: 46068000 CPU: 43938.6, 0.00909187/step Wall: 43938.6, 0.00909187/step, 9.93034 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46068000 1820.2668 10368.1229 6875.2626 89.7769 -67632.5021 -733.5419 0.0000 0.0000 21868.2303 -27344.3845 309.0310 -49212.6147 -27171.4863 310.0375 -142.3419 -138.7907 311062.8143 -27.4656 -26.9412 PRESSURE: 46068500 103.084 100.45 11.0895 100.45 -239.391 -177.933 11.0895 -177.933 628.519 GPRESSURE: 46068500 105.543 236.996 -59.9301 34.5505 -170.199 -213.078 -28.0023 -38.7743 646.969 PRESSAVG: 46068500 7.48318 -27.534 -21.2546 -27.534 1.57994 -25.1951 -21.2546 -25.1951 -12.4686 GPRESSAVG: 46068500 5.41712 -27.107 -21.641 -29.8731 0.0264296 -23.2098 -20.6862 -25.4621 -13.052 TIMING: 46068500 CPU: 43943.1, 0.00906747/step Wall: 43943.1, 0.00906747/step, 9.90244 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46068500 1895.5576 10386.3377 6839.1233 71.6764 -67468.6430 -756.1736 0.0000 0.0000 21935.9497 -27096.1719 309.9880 -49032.1216 -26936.9118 309.5376 164.0709 194.1043 312530.5136 -1.1351 -2.5362 PRESSURE: 46069000 -605.717 -314.996 -99.132 -314.996 211.531 159.662 -99.132 159.662 -232.351 GPRESSURE: 46069000 -375.17 -335.1 -57.4954 -227.821 115.482 86.503 -147.977 91.5419 -292.588 PRESSAVG: 46069000 35.6467 10.8144 11.3761 10.8144 -88.3104 -8.17558 11.3761 -8.17558 31.9119 GPRESSAVG: 46069000 36.9841 9.80502 12.0939 10.2006 -88.4558 -9.15007 12.914 -9.0803 32.6951 TIMING: 46069000 CPU: 43947.6, 0.00899676/step Wall: 43947.6, 0.00899676/step, 9.82396 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46069000 1859.8585 10371.2947 6895.8365 83.3398 -67426.6332 -911.2295 0.0000 0.0000 21948.7778 -27178.7553 310.1693 -49127.5332 -27009.9498 311.4600 -208.8461 -184.0921 310110.3507 -6.9173 -6.2589 LDB: ============= START OF LOAD BALANCING ============== 43952.3 LDB: ============== END OF LOAD BALANCING =============== 43952.3 LDB: =============== DONE WITH MIGRATION ================ 43952.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43952.6 LDB: Largest compute 280 load 0.038785 is 12.9% of average load 0.301456 LDB: Average compute 0.011395 is 3.8% of average load 0.301456 LDB: TIME 43952.6 LOAD: AVG 0.301456 MAX 0.331855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43952.6 LOAD: AVG 0.301456 MAX 0.331855 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43952.6 LOAD: AVG 0.301456 MAX 0.319498 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43952.6 LDB: =============== DONE WITH MIGRATION ================ 43952.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46069500 -34.0853 44.8305 351.301 44.8305 -192.523 -71.87 351.301 -71.87 -547.142 GPRESSURE: 46069500 -97.8497 -154.419 343.074 145.532 -111.743 189.662 299.71 -290.235 -541.612 PRESSAVG: 46069500 18.6989 -11.5619 -5.76124 -11.5619 5.71626 -37.5253 -5.76124 -37.5253 2.96259 GPRESSAVG: 46069500 16.8643 -9.73775 -3.35822 -10.8269 5.59502 -37.8401 -5.2075 -39.1199 3.24703 TIMING: 46069500 CPU: 43952.1, 0.00904342/step Wall: 43952.1, 0.00904342/step, 9.87366 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46069500 1883.5389 10385.1299 6874.3271 77.4965 -67728.7877 -689.1771 0.0000 0.0000 21814.9729 -27382.4994 308.2784 -49197.4723 -27206.4873 310.3656 -257.9169 -250.4019 310623.2699 9.1259 8.5688 WRITING COORDINATES TO DCD FILE AT STEP 46070000 WRITING COORDINATES TO RESTART FILE AT STEP 46070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46070000 -1251.88 -94.0086 -266.688 -94.0086 -165.253 -383.624 -266.688 -383.624 -591.003 GPRESSURE: 46070000 -1012.24 -120.753 -304.704 66.3866 -194.952 -239.097 -323.289 -460.668 -715.893 PRESSAVG: 46070000 -26.0427 38.547 39.3221 38.547 54.9617 -117.513 39.3221 -117.513 9.14684 GPRESSAVG: 46070000 -26.5526 36.6399 38.3678 39.9431 53.1714 -116.702 38.887 -116.87 9.06082 TIMING: 46070000 CPU: 43956.7, 0.00917645/step Wall: 43956.7, 0.00917645/step, 10.0176 hours remaining, 3762.855469 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: 46070000 1934.4040 10273.4248 6851.1396 81.9442 -67519.0775 -782.7023 0.0000 0.0000 21943.1893 -27217.6778 310.0903 -49160.8671 -27049.6186 310.0071 -669.3793 -641.0293 311496.0641 12.6886 11.8932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46070000 PRESSURE: 46070500 -254.532 -143.454 -148.018 -143.454 540.984 -31.901 -148.018 -31.901 923.776 GPRESSURE: 46070500 68.6717 -82.2174 -242.328 -40.9442 441.877 -145.296 -87.9341 -180.278 743.708 PRESSAVG: 46070500 -62.1755 -25.1888 -34.1904 -25.1888 -4.60805 -52.9454 -34.1904 -52.9454 14.5988 GPRESSAVG: 46070500 -62.1692 -25.5494 -36.1533 -26.4507 -5.80491 -51.1664 -35.4128 -53.289 15.1969 TIMING: 46070500 CPU: 43961.3, 0.00917667/step Wall: 43961.3, 0.00917667/step, 10.0166 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46070500 1848.8879 10207.8512 6848.1915 80.8880 -67677.7195 -501.5432 0.0000 0.0000 22176.1868 -27017.2574 313.3829 -49193.4442 -26840.4404 309.8931 403.4093 418.0857 310723.8788 -17.3949 -17.5924 LDB: ============= START OF LOAD BALANCING ============== 43966.9 LDB: ============== END OF LOAD BALANCING =============== 43966.9 LDB: =============== DONE WITH MIGRATION ================ 43966.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43967.3 LDB: Largest compute 2597 load 0.040433 is 13.5% of average load 0.298785 LDB: Average compute 0.011331 is 3.8% of average load 0.298785 LDB: TIME 43967.3 LOAD: AVG 0.298785 MAX 0.33355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43967.3 LOAD: AVG 0.298785 MAX 0.33355 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43967.3 LOAD: AVG 0.298785 MAX 0.316612 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43967.3 LDB: =============== DONE WITH MIGRATION ================ 43967.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46071000 -61.3688 -51.2216 141.687 -51.2216 -511.802 150.459 141.687 150.459 -98.2518 GPRESSURE: 46071000 -30.5859 -29.7548 30.9625 -287.264 -626.967 95.8215 18.0172 110.305 9.86361 PRESSAVG: 46071000 -1.25554 -73.3495 14.2799 -73.3495 -26.6996 20.8607 14.2799 20.8607 -0.949443 GPRESSAVG: 46071000 -3.47958 -72.0428 13.9764 -74.2665 -26.9471 17.9346 14.4942 21.4459 -2.03284 TIMING: 46071000 CPU: 43965.9, 0.00923037/step Wall: 43965.9, 0.00923037/step, 10.0739 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46071000 1865.0914 10358.1865 6826.6681 79.2865 -67432.6796 -751.6651 0.0000 0.0000 21858.2291 -27196.8831 308.8897 -49055.1121 -27028.7155 310.8459 -223.8074 -215.8965 311623.8134 -9.6349 -10.8198 PRESSURE: 46071500 -200.208 222.725 185.862 222.725 -197.095 -127.386 185.862 -127.386 -889.914 GPRESSURE: 46071500 -63.5063 6.76724 199.199 273.388 -235.803 64.4921 311.22 -190.927 -867.177 PRESSAVG: 46071500 65.3631 -39.0301 -12.267 -39.0301 -57.4342 -12.7852 -12.267 -12.7852 5.54235 GPRESSAVG: 46071500 64.3182 -38.6313 -10.3675 -40.5571 -55.3371 -11.0856 -10.4186 -13.127 4.83977 TIMING: 46071500 CPU: 43970.4, 0.0089532/step Wall: 43970.4, 0.0089532/step, 9.77018 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46071500 1895.9293 10404.0119 6838.4837 90.1927 -67655.7071 -711.3510 0.0000 0.0000 22034.3498 -27104.0906 311.3785 -49138.4405 -26939.9296 310.9072 -429.0722 -388.8289 311645.4718 4.4904 4.6069 PRESSURE: 46072000 242.462 -55.1645 -171.38 -55.1645 -52.2226 -223.295 -171.38 -223.295 243.594 GPRESSURE: 46072000 476.628 -1.73483 -107.252 -128.52 -97.11 -149.187 -290.61 -402.889 164.261 PRESSAVG: 46072000 -41.6697 -26.8546 -43.1387 -26.8546 52.7717 4.66976 -43.1387 4.66976 -14.4231 GPRESSAVG: 46072000 -41.6562 -28.4224 -43.0134 -25.6439 52.8214 3.2942 -44.2042 7.04565 -14.8308 TIMING: 46072000 CPU: 43974.8, 0.00893678/step Wall: 43974.8, 0.00893678/step, 9.75102 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46072000 1883.4002 10338.9771 6827.3707 84.3824 -67712.9068 -705.6933 0.0000 0.0000 21839.7391 -27444.7307 308.6284 -49284.4698 -27272.9788 310.6247 144.6114 181.2596 309908.1522 -1.1070 -1.2219 PRESSURE: 46072500 -379.29 278.956 96.0982 278.956 39.0933 279.472 96.0982 279.472 185.768 GPRESSURE: 46072500 -179.409 367.789 97.1494 41.9849 39.1149 340.824 0.0726864 319.45 42.0256 PRESSAVG: 46072500 -11.1756 -21.2333 -38.2114 -21.2333 -62.9507 -10.7171 -38.2114 -10.7171 -12.3386 GPRESSAVG: 46072500 -10.5557 -20.5777 -36.3477 -22.3854 -63.8563 -9.0319 -37.9249 -13.2194 -11.5566 TIMING: 46072500 CPU: 43979.3, 0.00889966/step Wall: 43979.3, 0.00889966/step, 9.70928 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46072500 1802.4954 10433.0560 6853.4457 71.8545 -67671.5177 -814.0282 0.0000 0.0000 22033.7413 -27290.9530 311.3699 -49324.6943 -27118.7568 309.4407 -51.4763 -32.7561 310642.6995 -28.8216 -28.6562 LDB: ============= START OF LOAD BALANCING ============== 43981.2 LDB: ============== END OF LOAD BALANCING =============== 43981.2 LDB: =============== DONE WITH MIGRATION ================ 43981.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43981.6 LDB: Largest compute 2513 load 0.036333 is 12.1% of average load 0.301129 LDB: Average compute 0.011372 is 3.8% of average load 0.301129 LDB: TIME 43981.6 LOAD: AVG 0.301129 MAX 0.324885 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43981.6 LOAD: AVG 0.301129 MAX 0.324885 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43981.6 LOAD: AVG 0.301129 MAX 0.318533 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43981.6 LDB: =============== DONE WITH MIGRATION ================ 43981.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46073000 -395.361 -66.3098 -14.6433 -66.3098 -925.939 53.3869 -14.6433 53.3869 -90.8922 GPRESSURE: 46073000 -326.672 -257.506 -321.658 14.3637 -847.667 9.19207 113.022 -76.8891 -156.55 PRESSAVG: 46073000 -61.5807 -90.3499 -45.0028 -90.3499 6.76172 22.4878 -45.0028 22.4878 0.701456 GPRESSAVG: 46073000 -61.2029 -91.3697 -46.6786 -87.5143 8.81482 21.5139 -44.7148 21.9627 0.223865 TIMING: 46073000 CPU: 43983.7, 0.0089/step Wall: 43983.7, 0.0089/step, 9.70842 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46073000 1892.8406 10364.4870 6863.9969 75.1750 -67727.1020 -725.0330 0.0000 0.0000 22052.6013 -27203.0341 311.6364 -49255.6354 -27024.9412 310.7662 -470.7308 -443.6296 311730.2255 -18.0392 -17.3881 PRESSURE: 46073500 -375.986 109.173 115.372 109.173 -335.774 145.091 115.372 145.091 557.073 GPRESSURE: 46073500 -451.973 133.621 55.7658 3.54618 -213.635 134.954 280.566 -159.976 618.709 PRESSAVG: 46073500 5.69258 -86.1417 -12.2028 -86.1417 0.840008 5.85107 -12.2028 5.85107 -28.9943 GPRESSAVG: 46073500 6.02767 -85.0419 -13.1873 -89.1358 -1.42342 3.66381 -12.7903 4.67094 -28.6064 TIMING: 46073500 CPU: 43988.2, 0.00893394/step Wall: 43988.2, 0.00893394/step, 9.7442 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46073500 1848.1109 10312.2191 6858.6431 93.5205 -67527.7691 -775.2543 0.0000 0.0000 21914.8930 -27275.6368 309.6904 -49190.5299 -27099.2687 310.2284 -51.5625 -15.6329 309945.6266 -7.4872 -8.0007 PRESSURE: 46074000 -330.422 -6.0935 134.093 -6.0935 55.974 -118.109 134.093 -118.109 205.329 GPRESSURE: 46074000 -290.574 101.428 158.624 -69.2999 60.6885 -34.0451 250.552 -178.809 213.252 PRESSAVG: 46074000 34.9603 -81.4258 24.0816 -81.4258 9.76047 -16.8833 24.0816 -16.8833 3.05048 GPRESSAVG: 46074000 34.963 -81.4393 26.3128 -80.301 7.42421 -16.6854 22.7234 -16.3722 2.56929 TIMING: 46074000 CPU: 43992.7, 0.00894005/step Wall: 43992.7, 0.00894005/step, 9.74962 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46074000 1873.3969 10353.3425 6789.0445 83.6601 -67689.3126 -552.2263 0.0000 0.0000 21941.0017 -27201.0931 310.0594 -49142.0948 -27029.1211 309.8990 -23.0394 -5.5445 311506.8780 15.9238 14.9855 LDB: ============= START OF LOAD BALANCING ============== 43995.5 LDB: ============== END OF LOAD BALANCING =============== 43995.5 LDB: =============== DONE WITH MIGRATION ================ 43995.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 43995.9 LDB: Largest compute 280 load 0.038645 is 12.8% of average load 0.301192 LDB: Average compute 0.011384 is 3.8% of average load 0.301192 LDB: TIME 43995.9 LOAD: AVG 0.301192 MAX 0.325893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 43995.9 LOAD: AVG 0.301192 MAX 0.325893 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 43995.9 LOAD: AVG 0.301192 MAX 0.31874 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 43995.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 43995.9 PRESSURE: 46074500 -9.30623 -264.314 -151.375 -264.314 -179.031 154.733 -151.375 154.733 107.936 GPRESSURE: 46074500 120.587 -331.84 -178.564 -181.382 -267.19 53.2505 -10.7475 299.888 179.32 PRESSAVG: 46074500 -26.151 -105.216 14.8544 -105.216 -23.2155 -29.482 14.8544 -29.482 20.2007 GPRESSAVG: 46074500 -25.0766 -105.179 15.0374 -105.18 -23.3413 -29.721 14.9346 -28.5854 20.9515 TIMING: 46074500 CPU: 43997.2, 0.00894227/step Wall: 43997.2, 0.00894227/step, 9.7508 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46074500 1875.8654 10379.6210 6839.1375 77.1453 -67671.5580 -655.4065 0.0000 0.0000 21958.6556 -27196.5397 310.3089 -49155.1953 -27038.2419 310.6996 -26.8004 10.9059 311001.9820 -9.7219 -9.1555 WRITING COORDINATES TO DCD FILE AT STEP 46075000 WRITING COORDINATES TO RESTART FILE AT STEP 46075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46075000 636.492 -74.8142 -355.106 -74.8142 102.132 -275.102 -355.106 -275.102 -24.6885 GPRESSURE: 46075000 640.382 -213.647 -448.373 217.068 94.9374 -99.8183 -266.466 -173.247 63.3382 PRESSAVG: 46075000 -1.97202 -42.5394 41.6356 -42.5394 37.4972 -46.6581 41.6356 -46.6581 -4.93228 GPRESSAVG: 46075000 -5.46625 -41.949 42.1008 -42.2852 38.2226 -45.2437 41.0603 -47.2245 -2.15047 TIMING: 46075000 CPU: 44001.7, 0.00900071/step Wall: 44001.7, 0.00900071/step, 9.81328 hours remaining, 3762.855469 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: 46075000 1852.4114 10364.4045 6846.0007 93.5124 -67787.4516 -543.5069 0.0000 0.0000 21921.7109 -27252.9188 309.7868 -49174.6296 -27082.4932 310.4015 237.9787 266.2193 310414.5259 10.1976 10.2020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46075000 WRITING VELOCITIES TO RESTART FILE AT STEP 46075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46075500 353.932 54.3812 -63.5332 54.3812 506.591 -17.3067 -63.5332 -17.3067 839.649 GPRESSURE: 46075500 584.771 -38.5935 -145.293 271.782 419.337 196.862 -40.1329 -18.8789 720.888 PRESSAVG: 46075500 4.4051 -68.8117 -70.7173 -68.8117 -31.8277 6.48574 -70.7173 6.48574 12.083 GPRESSAVG: 46075500 3.85494 -67.2682 -70.8072 -72.0461 -30.1065 4.68183 -70.3412 6.53648 10.7631 TIMING: 46075500 CPU: 44006.1, 0.00890364/step Wall: 44006.1, 0.00890364/step, 9.7062 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46075500 1837.4431 10270.2240 6812.7221 96.5535 -67840.2877 -439.7128 0.0000 0.0000 21877.0000 -27386.0577 309.1549 -49263.0577 -27214.6093 309.5490 566.7240 574.9987 310640.8180 -5.1132 -5.1628 LDB: ============= START OF LOAD BALANCING ============== 44009.8 LDB: ============== END OF LOAD BALANCING =============== 44009.8 LDB: =============== DONE WITH MIGRATION ================ 44009.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44010.2 LDB: Largest compute 280 load 0.039192 is 13.0% of average load 0.302280 LDB: Average compute 0.011361 is 3.8% of average load 0.302280 LDB: TIME 44010.2 LOAD: AVG 0.30228 MAX 0.322192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44010.2 LOAD: AVG 0.30228 MAX 0.322192 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44010.2 LOAD: AVG 0.30228 MAX 0.319956 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44010.2 LDB: =============== DONE WITH MIGRATION ================ 44010.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46076000 245.384 -100.496 194.699 -100.496 97.772 -132.892 194.699 -132.892 -891.311 GPRESSURE: 46076000 192.606 -309.314 155.232 26.3334 0.307087 -113.206 -20.3354 -99.2983 -759.09 PRESSAVG: 46076000 40.0953 18.5961 -37.0876 18.5961 -99.5743 -38.0806 -37.0876 -38.0806 14.0586 GPRESSAVG: 46076000 42.4607 18.0394 -38.6307 17.7072 -99.7856 -35.9662 -39.2514 -38.1991 14.1347 TIMING: 46076000 CPU: 44010.6, 0.00896371/step Wall: 44010.6, 0.0089637/step, 9.77044 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46076000 1948.4519 10311.5852 6904.0908 96.8945 -67805.2005 -578.9557 0.0000 0.0000 21709.4253 -27413.7085 306.7869 -49123.1338 -27248.7682 309.4643 -182.7182 -188.7256 310956.1990 -15.1401 -14.3968 PRESSURE: 46076500 -257.593 200.848 -232.582 200.848 -115.83 -120.327 -232.582 -120.327 -216.91 GPRESSURE: 46076500 -249.729 228.84 -351.027 136.525 -118.546 109.891 37.868 -23.7786 -114.471 PRESSAVG: 46076500 75.0096 17.4567 -1.77288 17.4567 -87.8286 18.112 -1.77288 18.112 17.0378 GPRESSAVG: 46076500 74.9609 19.2409 -2.91424 17.2585 -87.8234 19.0128 -2.36209 19.7076 17.0992 TIMING: 46076500 CPU: 44015.1, 0.00893632/step Wall: 44015.1, 0.00893632/step, 9.73935 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46076500 1887.8019 10211.0990 6827.6749 74.0045 -67772.9929 -672.0650 0.0000 0.0000 21876.9875 -27567.4901 309.1548 -49444.4776 -27394.6375 308.8853 -196.7778 -160.9151 310565.6381 1.4063 1.4122 PRESSURE: 46077000 -307.725 66.7191 -19.5361 66.7191 88.6182 -160.193 -19.5361 -160.193 127.455 GPRESSURE: 46077000 -217.046 -167.125 78.4204 191.906 180.413 -173.293 -29.285 -69.9237 22.406 PRESSAVG: 46077000 124.399 -3.1987 35.9243 -3.1987 -33.3032 -21.7892 35.9243 -21.7892 -9.17034 GPRESSAVG: 46077000 124.53 -3.41218 34.6248 -2.87023 -35.0229 -23.1775 36.7748 -21.8186 -8.25768 TIMING: 46077000 CPU: 44019.5, 0.00896968/step Wall: 44019.5, 0.00896968/step, 9.77446 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46077000 1862.6586 10309.9614 6879.3237 70.3744 -67787.0741 -701.1967 0.0000 0.0000 22028.0389 -27337.9137 311.2893 -49365.9527 -27165.7381 309.5074 -30.5507 -4.7423 309049.5984 27.3086 27.0833 LDB: ============= START OF LOAD BALANCING ============== 44024.2 LDB: ============== END OF LOAD BALANCING =============== 44024.2 LDB: =============== DONE WITH MIGRATION ================ 44024.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44024.5 LDB: Largest compute 2597 load 0.037587 is 12.5% of average load 0.301320 LDB: Average compute 0.011395 is 3.8% of average load 0.301320 LDB: TIME 44024.5 LOAD: AVG 0.30132 MAX 0.332014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44024.5 LOAD: AVG 0.30132 MAX 0.332014 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44024.5 LOAD: AVG 0.30132 MAX 0.319369 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44024.5 LDB: =============== DONE WITH MIGRATION ================ 44024.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46077500 28.3202 257.072 96.1594 257.072 -631.331 263.583 96.1594 263.583 -348.077 GPRESSURE: 46077500 84.9048 231.969 193.464 390.934 -563.264 475.785 124.196 284.29 -388.005 PRESSAVG: 46077500 49.9621 -34.6241 53.0198 -34.6241 -51.391 16.0352 53.0198 16.0352 3.06674 GPRESSAVG: 46077500 50.215 -35.0489 54.0874 -37.1877 -49.5474 15.2507 53.9895 18.3585 3.147 TIMING: 46077500 CPU: 44024, 0.00898178/step Wall: 44024, 0.00898178/step, 9.7864 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46077500 1885.5297 10381.5733 6853.9471 90.1320 -67539.4712 -831.0480 0.0000 0.0000 21825.3488 -27333.9883 308.4250 -49159.3372 -27161.4254 309.9555 -317.0292 -288.7879 311207.8333 0.5459 1.2715 PRESSURE: 46078000 298.315 -259.772 308.758 -259.772 -261.944 -84.985 308.758 -84.985 455.911 GPRESSURE: 46078000 317.485 -284.383 386.156 -200.059 -171.431 58.1775 145.349 137.42 456.133 PRESSAVG: 46078000 41.6087 -48.9315 48.2542 -48.9315 -32.6659 -0.0415896 48.2542 -0.0415896 -4.34114 GPRESSAVG: 46078000 41.2531 -50.5594 47.5767 -48.4157 -32.9535 2.60967 48.7987 1.35753 -4.43701 TIMING: 46078000 CPU: 44028.5, 0.00896664/step Wall: 44028.5, 0.00896665/step, 9.76866 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46078000 1850.6121 10260.0097 6907.0444 99.2169 -67665.3618 -695.2628 0.0000 0.0000 21833.8067 -27409.9348 308.5445 -49243.7415 -27234.7502 309.6411 164.0939 200.7292 310820.9436 1.5339 1.2875 PRESSURE: 46078500 -17.7175 -59.3437 -65.9882 -59.3437 -401.001 117.328 -65.9882 117.328 405.787 GPRESSURE: 46078500 28.9486 245.255 -105.909 -137.564 -223.504 228.405 67.9987 132.472 240.033 PRESSAVG: 46078500 20.1599 -31.1296 -33.4315 -31.1296 -2.47927 -22.4094 -33.4315 -22.4094 -12.1144 GPRESSAVG: 46078500 20.9148 -29.8797 -34.1178 -30.4526 -4.50821 -21.742 -35.6317 -23.1015 -11.7011 TIMING: 46078500 CPU: 44033, 0.00890049/step Wall: 44033, 0.00890049/step, 9.69535 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46078500 1807.4861 10465.5924 6811.4962 68.8848 -67879.0071 -728.1105 0.0000 0.0000 22099.3911 -27354.2671 312.2977 -49453.6581 -27184.6863 309.4167 -4.3105 15.1592 309605.7588 1.8554 1.5685 LDB: ============= START OF LOAD BALANCING ============== 44038.5 LDB: ============== END OF LOAD BALANCING =============== 44038.5 LDB: =============== DONE WITH MIGRATION ================ 44038.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44038.9 LDB: Largest compute 280 load 0.038284 is 12.7% of average load 0.302340 LDB: Average compute 0.011401 is 3.8% of average load 0.302340 LDB: TIME 44038.9 LOAD: AVG 0.30234 MAX 0.328458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44038.9 LOAD: AVG 0.30234 MAX 0.328458 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44038.9 LOAD: AVG 0.30234 MAX 0.320095 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44038.9 LDB: =============== DONE WITH MIGRATION ================ 44038.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46079000 12.0513 -326.744 -235.698 -326.744 417.84 36.4958 -235.698 36.4958 136.999 GPRESSURE: 46079000 76.023 -67.1034 -227.09 -319.135 473.81 10.8396 -142.359 -49.9389 126.001 PRESSAVG: 46079000 91.3055 2.82708 10.3769 2.82708 -31.1746 28.037 10.3769 28.037 -7.03747 GPRESSAVG: 46079000 91.2566 1.41962 13.6188 4.92304 -29.9482 29.9849 10.1698 28.1556 -6.77041 TIMING: 46079000 CPU: 44037.5, 0.00898222/step Wall: 44037.5, 0.00898222/step, 9.78313 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46079000 1828.3897 10408.0730 6795.2338 87.0834 -67672.0442 -639.2722 0.0000 0.0000 22044.5716 -27147.9650 311.5230 -49192.5366 -26973.1751 310.9288 188.9635 225.2779 310076.7521 17.6978 18.1793 PRESSURE: 46079500 -123.234 -69.301 444.65 -69.301 77.3747 -58.3392 444.65 -58.3392 -291.373 GPRESSURE: 46079500 -317.265 53.6583 353.268 11.4135 248.811 -49.4931 406.595 2.69875 -195.744 PRESSAVG: 46079500 18.598 -39.6696 -47.3612 -39.6696 -1.19795 27.7546 -47.3612 27.7546 10.1873 GPRESSAVG: 46079500 18.0765 -39.4886 -50.9707 -38.9914 0.0419427 26.9676 -49.1422 29.1417 10.2923 TIMING: 46079500 CPU: 44042, 0.00903958/step Wall: 44042, 0.00903958/step, 9.84435 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46079500 1832.4454 10376.0188 6864.7141 77.5101 -67822.9776 -604.4096 0.0000 0.0000 22192.4479 -27084.2509 313.6127 -49276.6988 -26911.3484 311.0095 -112.4106 -88.0661 309963.5609 9.1958 9.4703 WRITING COORDINATES TO DCD FILE AT STEP 46080000 WRITING COORDINATES TO RESTART FILE AT STEP 46080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46080000 -364.016 229.684 -545.32 229.684 360.273 7.56781 -545.32 7.56781 -192.458 GPRESSURE: 46080000 -308.875 117.492 -465.538 94.3766 362.323 -113.111 -521.004 229.794 -144.676 PRESSAVG: 46080000 -50.45 -1.38981 -58.3073 -1.38981 39.0583 31.3685 -58.3073 31.3685 10.5352 GPRESSAVG: 46080000 -51.6863 -2.32844 -57.2404 -4.27464 38.6296 31.7149 -58.0496 29.4503 11.0841 TIMING: 46080000 CPU: 44046.5, 0.00903404/step Wall: 44046.5, 0.00903404/step, 9.83706 hours remaining, 3762.855469 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: 46080000 1869.1199 10256.8783 6848.2863 92.2018 -67842.8302 -814.7501 0.0000 0.0000 22125.8750 -27465.2190 312.6719 -49591.0940 -27290.5377 310.8992 -65.4005 -30.4093 310719.3997 -0.2855 -0.6575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46080000 PRESSURE: 46080500 188.873 311.649 -6.90378 311.649 -184.209 -93.1043 -6.90378 -93.1043 258.27 GPRESSURE: 46080500 195.65 182.816 61.2699 190.496 -91.7451 -2.78395 73.1543 8.43794 251.863 PRESSAVG: 46080500 -6.93418 -15.5729 -75.5163 -15.5729 30.4189 19.1187 -75.5163 19.1187 -32.5166 GPRESSAVG: 46080500 -6.54598 -16.483 -74.7184 -15.9558 30.9766 21.1877 -75.6875 18.6656 -32.2643 TIMING: 46080500 CPU: 44051, 0.00898987/step Wall: 44051, 0.00898987/step, 9.78772 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46080500 1833.4830 10347.7255 6858.5652 79.7070 -67826.5887 -561.3502 0.0000 0.0000 22137.2525 -27131.2056 312.8327 -49268.4582 -26955.7167 310.7419 87.6447 118.5893 311606.1511 -3.0106 -2.6112 LDB: ============= START OF LOAD BALANCING ============== 44052.9 LDB: ============== END OF LOAD BALANCING =============== 44052.9 LDB: =============== DONE WITH MIGRATION ================ 44052.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44053.3 LDB: Largest compute 280 load 0.039205 is 13.0% of average load 0.301331 LDB: Average compute 0.011354 is 3.8% of average load 0.301331 LDB: TIME 44053.3 LOAD: AVG 0.301331 MAX 0.323514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44053.3 LOAD: AVG 0.301331 MAX 0.323514 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44053.3 LOAD: AVG 0.301331 MAX 0.318452 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44053.3 LDB: =============== DONE WITH MIGRATION ================ 44053.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46081000 -95.4466 -114.482 -131.452 -114.482 550.406 -149.8 -131.452 -149.8 454.33 GPRESSURE: 46081000 -22.0145 -55.0317 -12.452 -69.7413 558.922 -197.468 -142.415 -113.145 495.842 PRESSAVG: 46081000 -19.5568 -27.6581 -58.9647 -27.6581 -25.1812 2.53123 -58.9647 2.53123 -14.8432 GPRESSAVG: 46081000 -21.1993 -29.3311 -58.9782 -29.3126 -25.3931 0.274982 -59.0354 3.61758 -15.1249 TIMING: 46081000 CPU: 44055.5, 0.00900998/step Wall: 44055.5, 0.00900998/step, 9.80837 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46081000 1857.3868 10268.4340 6823.9689 87.0689 -67598.7655 -658.0929 0.0000 0.0000 21885.7360 -27334.2638 309.2784 -49219.9999 -27163.6313 310.7684 303.0963 344.2500 310485.3439 -19.8604 -20.5725 PRESSURE: 46081500 -488.636 -114.205 -22.509 -114.205 -206.358 233.626 -22.509 233.626 -60.0603 GPRESSURE: 46081500 -420.305 -98.2514 18.9929 59.8522 -242.085 188.926 -59.7898 94.5433 -78.5393 PRESSAVG: 46081500 55.9514 -38.7436 3.39149 -38.7436 -9.5234 40.6614 3.39149 40.6614 -8.07763 GPRESSAVG: 46081500 56.3128 -39.5554 2.59948 -39.2839 -9.38021 43.0294 3.58896 41.6866 -8.2336 TIMING: 46081500 CPU: 44060, 0.00895822/step Wall: 44060, 0.00895822/step, 9.75078 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46081500 1858.7218 10305.0533 6883.2720 86.5718 -67791.6206 -659.9027 0.0000 0.0000 21927.1320 -27390.7725 309.8634 -49317.9045 -27212.6894 308.8430 -251.6847 -246.9763 309693.0628 12.7835 12.8997 PRESSURE: 46082000 629.341 -91.0383 215.123 -91.0383 244.324 3.22579 215.123 3.22579 207.792 GPRESSURE: 46082000 500.917 -152.101 90.3844 -172.957 332.887 -40.3857 374.7 89.5965 386.742 PRESSAVG: 46082000 -21.0227 -25.8487 1.89716 -25.8487 52.4885 87.3122 1.89716 87.3122 10.9965 GPRESSAVG: 46082000 -20.2089 -28.1187 -2.27417 -25.7329 51.6592 85.7874 2.53639 85.9977 11.6103 TIMING: 46082000 CPU: 44064.5, 0.00899029/step Wall: 44064.5, 0.00899029/step, 9.78443 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46082000 1841.1419 10378.6929 6792.9680 83.3519 -67890.3810 -420.7822 0.0000 0.0000 21912.5611 -27302.4473 309.6575 -49215.0084 -27141.8527 309.6485 360.4856 406.8487 310471.6892 14.1541 14.3535 LDB: ============= START OF LOAD BALANCING ============== 44067.3 LDB: ============== END OF LOAD BALANCING =============== 44067.3 LDB: =============== DONE WITH MIGRATION ================ 44067.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44067.7 LDB: Largest compute 101 load 0.037111 is 12.3% of average load 0.301032 LDB: Average compute 0.011361 is 3.8% of average load 0.301032 LDB: TIME 44067.7 LOAD: AVG 0.301032 MAX 0.321496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44067.7 LOAD: AVG 0.301032 MAX 0.321496 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44067.7 LOAD: AVG 0.301032 MAX 0.31864 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44067.7 LDB: =============== DONE WITH MIGRATION ================ 44067.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46082500 460.639 100.692 -175.741 100.692 279.313 -256.882 -175.741 -256.882 -244.47 GPRESSURE: 46082500 512.231 -89.1518 -156.988 62.8021 284.538 -301.649 -242.59 -38.0765 -324.737 PRESSAVG: 46082500 -2.84842 -34.351 46.7065 -34.351 25.5458 32.5294 46.7065 32.5294 0.854039 GPRESSAVG: 46082500 -1.55379 -32.9869 47.1034 -34.487 25.45 33.8342 48.8589 34.4457 0.508194 TIMING: 46082500 CPU: 44069, 0.00898728/step Wall: 44069, 0.00898727/step, 9.7799 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46082500 1839.5689 10417.9682 6857.2922 92.2854 -67666.4877 -664.1851 0.0000 0.0000 21980.3853 -27143.1729 310.6159 -49123.5582 -26967.8428 310.6808 165.1607 157.3440 312140.2132 7.8505 8.1348 PRESSURE: 46083000 -441.471 -75.249 -17.6342 -75.249 -332.908 -164.275 -17.6342 -164.275 -836.809 GPRESSURE: 46083000 -229.061 -101.101 77.2074 11.8734 -409.064 -255.284 -196.837 -280.184 -841.454 PRESSAVG: 46083000 -6.36212 -29.2024 1.87304 -29.2024 19.0234 -30.8922 1.87304 -30.8922 -10.8142 GPRESSAVG: 46083000 -4.26299 -28.339 3.38504 -29.4511 17.4552 -31.9339 0.467857 -33.016 -10.879 TIMING: 46083000 CPU: 44073.5, 0.00907393/step Wall: 44073.5, 0.00907393/step, 9.87294 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46083000 1926.9195 10458.1179 6909.9633 88.4668 -67637.5690 -649.8866 0.0000 0.0000 21983.8095 -26920.1787 310.6643 -48903.9882 -26752.5263 311.8859 -537.0627 -493.1930 312228.7789 0.6157 0.7711 PRESSURE: 46083500 105.597 78.1745 -19.2931 78.1745 -54.9201 -79.6856 -19.2931 -79.6856 233.414 GPRESSURE: 46083500 89.6369 165.277 7.7191 24.8097 -6.36078 -216.211 -263.777 -75.8276 238.832 PRESSAVG: 46083500 -15.8516 -46.8003 23.5168 -46.8003 -17.9697 -63.2683 23.5168 -63.2683 15.4155 GPRESSAVG: 46083500 -13.8008 -47.7281 24.4792 -50.1016 -17.1711 -63.7017 21.0859 -61.3177 16.9794 TIMING: 46083500 CPU: 44078, 0.00896185/step Wall: 44078, 0.00896185/step, 9.74975 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46083500 1907.4457 10541.3141 6884.5739 86.9528 -67627.2813 -622.7862 0.0000 0.0000 21995.5101 -26834.2710 310.8297 -48829.7810 -26668.9766 312.0050 94.6970 107.3693 310955.3445 -6.1353 -4.6642 LDB: ============= START OF LOAD BALANCING ============== 44081.7 LDB: ============== END OF LOAD BALANCING =============== 44081.7 LDB: =============== DONE WITH MIGRATION ================ 44081.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44082.1 LDB: Largest compute 2597 load 0.040426 is 13.5% of average load 0.299684 LDB: Average compute 0.011333 is 3.8% of average load 0.299684 LDB: TIME 44082.1 LOAD: AVG 0.299684 MAX 0.319717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44082.1 LOAD: AVG 0.299684 MAX 0.319717 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44082.1 LOAD: AVG 0.299684 MAX 0.317026 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44082.1 LDB: =============== DONE WITH MIGRATION ================ 44082.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46084000 71.1684 -252.75 -253.966 -252.75 -189.722 -44.3693 -253.966 -44.3693 513.406 GPRESSURE: 46084000 -23.7455 -288.375 -235.725 -390.623 -23.0474 -203.278 -122.397 217.786 473.784 PRESSAVG: 46084000 -46.5003 -26.8567 22.7853 -26.8567 67.0385 45.9198 22.7853 45.9198 -47.3987 GPRESSAVG: 46084000 -48.1738 -25.1983 21.9772 -25.5424 67.7957 45.6066 24.6632 44.8408 -47.5426 TIMING: 46084000 CPU: 44082.5, 0.00900323/step Wall: 44082.5, 0.00900323/step, 9.79351 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46084000 1927.1477 10404.4679 6930.6387 88.7487 -67543.3829 -703.7257 0.0000 0.0000 21841.6861 -27054.4194 308.6559 -48896.1056 -26883.7038 311.3233 131.6173 142.3302 310725.6808 -8.9535 -9.3069 PRESSURE: 46084500 -4.28494 -93.8652 -34.9044 -93.8652 -500.384 349.362 -34.9044 349.362 -17.477 GPRESSURE: 46084500 -81.6422 -106.599 17.1398 -58.0039 -399.714 155.486 44.5317 384.674 3.8378 PRESSAVG: 46084500 72.023 -0.399597 15.8104 -0.399597 -27.667 -21.5794 15.8104 -21.5794 20.945 GPRESSAVG: 46084500 72.5218 -0.332636 16.7303 0.235618 -29.0356 -22.1096 16.0745 -22.1627 20.7369 TIMING: 46084500 CPU: 44087, 0.00894449/step Wall: 44087, 0.00894449/step, 9.72837 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46084500 1879.0658 10500.6663 6860.2530 83.2615 -67744.1132 -683.9937 0.0000 0.0000 21924.4187 -27180.4415 309.8250 -49104.8603 -27005.8602 311.2527 -174.0486 -159.1729 311549.5387 21.7670 21.4077 WRITING COORDINATES TO DCD FILE AT STEP 46085000 WRITING COORDINATES TO RESTART FILE AT STEP 46085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46085000 113.788 480.604 -61.851 480.604 -80.2908 -365.296 -61.851 -365.296 560.531 GPRESSURE: 46085000 148.106 470.608 131.54 321.032 34.951 -192.33 21.8642 -382.201 369.02 PRESSAVG: 46085000 -37.7673 -17.3698 24.9178 -17.3698 32.6665 -61.4541 24.9178 -61.4541 15.4273 GPRESSAVG: 46085000 -39.2224 -18.6004 24.3954 -17.0198 34.1061 -60.3807 24.5689 -59.8235 15.5301 TIMING: 46085000 CPU: 44091.5, 0.0090734/step Wall: 44091.5, 0.0090734/step, 9.86733 hours remaining, 3762.855469 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: 46085000 1867.9170 10404.0307 6856.2907 81.2957 -67916.5062 -679.7669 0.0000 0.0000 21891.0336 -27495.7055 309.3532 -49386.7390 -27325.9766 310.5986 198.0095 184.0260 310511.9558 3.4422 3.4713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46085000 WRITING VELOCITIES TO RESTART FILE AT STEP 46085000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 44096.1 LDB: ============== END OF LOAD BALANCING =============== 44096.1 LDB: =============== DONE WITH MIGRATION ================ 44096.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44096.5 LDB: Largest compute 101 load 0.035723 is 11.8% of average load 0.301714 LDB: Average compute 0.011327 is 3.8% of average load 0.301714 LDB: TIME 44096.5 LOAD: AVG 0.301714 MAX 0.328154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44096.5 LOAD: AVG 0.301714 MAX 0.328154 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44096.5 LOAD: AVG 0.301714 MAX 0.319781 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44096.5 LDB: =============== DONE WITH MIGRATION ================ 44096.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46085500 -560.493 16.9878 442.927 16.9878 -808.461 -38.4737 442.927 -38.4737 -242.801 GPRESSURE: 46085500 -647.542 159.714 422.717 -184.691 -646.772 195.373 281.481 -224.917 -260.969 PRESSAVG: 46085500 2.84127 41.424 -5.52763 41.424 44.4487 -3.9622 -5.52763 -3.9622 -8.10005 GPRESSAVG: 46085500 3.78446 44.0537 -5.30533 38.2543 43.0484 -4.52854 -4.39229 -5.49654 -10.1443 TIMING: 46085500 CPU: 44096, 0.00900414/step Wall: 44096, 0.00900414/step, 9.79075 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46085500 1852.9071 10381.7554 6875.3074 83.3344 -67955.1995 -641.9643 0.0000 0.0000 21840.9873 -27562.8722 308.6460 -49403.8596 -27390.0463 309.4545 -537.2516 -518.4277 310724.6859 13.0633 12.2295 PRESSURE: 46086000 360.095 66.978 67.8099 66.978 -109.776 270.042 67.8099 270.042 26.0641 GPRESSURE: 46086000 222.679 -0.180497 82.5799 -80.4771 58.6432 269.524 88.8825 157.667 37.231 PRESSAVG: 46086000 57.6413 5.43541 16.8149 5.43541 -20.8297 -26.945 16.8149 -26.945 28.456 GPRESSAVG: 46086000 58.1935 5.4661 16.4304 7.67695 -21.2854 -27.0987 15.9872 -27.9515 27.9416 TIMING: 46086000 CPU: 44100.5, 0.00894311/step Wall: 44100.5, 0.00894311/step, 9.72314 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46086000 1889.1912 10400.3474 6883.0432 80.1999 -68303.4529 -500.2175 0.0000 0.0000 21858.6213 -27692.2674 308.8952 -49550.8887 -27524.1335 308.4442 92.1278 106.1845 308989.2348 21.7558 21.6166 PRESSURE: 46086500 -131.515 -211.816 -431.33 -211.816 -495.201 -82.1604 -431.33 -82.1604 -191.92 GPRESSURE: 46086500 -245.803 -319.585 -548.043 -39.7171 -392.662 -244.821 -209.395 -35.9566 -111.164 PRESSAVG: 46086500 -17.7658 27.7128 -62.7721 27.7128 -17.9926 -33.6937 -62.7721 -33.6937 -34.9067 GPRESSAVG: 46086500 -15.6113 25.7639 -64.0069 30.1237 -18.2485 -35.0031 -65.1226 -31.9133 -31.0168 TIMING: 46086500 CPU: 44105, 0.00896967/step Wall: 44105, 0.00896967/step, 9.75078 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46086500 1864.7166 10418.2599 6847.8029 97.2681 -67858.4966 -664.4022 0.0000 0.0000 21716.4521 -27578.3994 306.8861 -49294.8514 -27417.0173 308.2346 -272.8785 -249.8763 311490.4541 -23.5550 -21.6256 LDB: ============= START OF LOAD BALANCING ============== 44110.5 LDB: ============== END OF LOAD BALANCING =============== 44110.5 LDB: =============== DONE WITH MIGRATION ================ 44110.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44110.9 LDB: Largest compute 111 load 0.036885 is 12.2% of average load 0.302029 LDB: Average compute 0.011370 is 3.8% of average load 0.302029 LDB: TIME 44110.9 LOAD: AVG 0.302029 MAX 0.330005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44110.9 LOAD: AVG 0.302029 MAX 0.330005 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44110.9 LOAD: AVG 0.302029 MAX 0.319534 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44110.9 LDB: =============== DONE WITH MIGRATION ================ 44110.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46087000 -588.912 266.004 -304.642 266.004 322.119 -17.9543 -304.642 -17.9543 95.2998 GPRESSURE: 46087000 -407.623 182.42 -206.907 352.427 346.827 68.0998 -354.309 -169.754 -8.22245 PRESSAVG: 46087000 -50.1303 -50.1853 -18.644 -50.1853 36.1926 52.4437 -18.644 52.4437 10.1751 GPRESSAVG: 46087000 -53.0534 -49.8853 -16.384 -50.5183 38.1591 53.2 -18.9794 52.4892 9.09235 TIMING: 46087000 CPU: 44109.5, 0.00914252/step Wall: 44109.5, 0.00914252/step, 9.93741 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46087000 1883.5318 10308.3762 6822.0864 82.8202 -67731.0206 -625.7014 0.0000 0.0000 21812.9577 -27446.9496 308.2499 -49259.9073 -27286.7386 308.5294 -57.1643 -23.0063 309831.9012 -1.2542 -1.9340 PRESSURE: 46087500 -15.3428 -125.83 -58.5575 -125.83 -542.788 -76.872 -58.5575 -76.872 -68.4915 GPRESSURE: 46087500 14.4831 -140.869 -107.659 -178.606 -499.024 -195.461 -122.103 -160.884 -59.0038 PRESSAVG: 46087500 37.7479 13.2035 -53.1397 13.2035 -15.0785 -19.4992 -53.1397 -19.4992 1.62731 GPRESSAVG: 46087500 36.3428 13.4742 -51.7281 13.9113 -15.9601 -20.4056 -52.9746 -21.6201 1.96969 TIMING: 46087500 CPU: 44114, 0.00896545/step Wall: 44114, 0.00896545/step, 9.7437 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46087500 1844.3492 10231.8054 6864.8111 92.0651 -67698.0718 -712.4078 0.0000 0.0000 22040.5756 -27336.8732 311.4665 -49377.4488 -27165.1430 308.8812 -208.8741 -181.1815 312379.8578 8.0989 7.4508 PRESSURE: 46088000 -79.0663 195.062 -312.566 195.062 -140.494 -459.576 -312.566 -459.576 149.96 GPRESSURE: 46088000 -227.365 86.4621 -353.624 158.197 -87.7025 -478.781 -401.025 -333.324 204.085 PRESSAVG: 46088000 -12.554 26.8123 27.8651 26.8123 -13.7744 -48.1479 27.8651 -48.1479 4.57064 GPRESSAVG: 46088000 -12.9044 26.0557 26.9019 26.9547 -15.2023 -46.7484 28.5274 -47.0004 4.39142 TIMING: 46088000 CPU: 44118.5, 0.00894636/step Wall: 44118.5, 0.00894636/step, 9.72171 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46088000 1854.1557 10331.9419 6854.4225 77.9675 -67553.9317 -716.0931 0.0000 0.0000 22212.5243 -26939.0128 313.8964 -49151.5371 -26760.1428 310.3108 -23.2000 -36.9942 311843.9321 -7.2526 -7.9051 PRESSURE: 46088500 -647.303 -309.553 160.537 -309.553 203.374 79.2925 160.537 79.2925 400.636 GPRESSURE: 46088500 -445.857 -169.211 253.424 -192.231 162.21 94.7667 -53.1437 53.7225 221.876 PRESSAVG: 46088500 -47.7902 -11.8344 -32.9382 -11.8344 76.1113 6.15878 -32.9382 6.15878 20.5677 GPRESSAVG: 46088500 -48.3331 -11.0713 -32.8064 -9.0297 75.568 6.3884 -31.9551 6.62457 19.9 TIMING: 46088500 CPU: 44122.9, 0.00890576/step Wall: 44122.9, 0.00890576/step, 9.67636 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46088500 1877.2438 10251.0966 6851.6278 72.3131 -67825.9810 -552.3464 0.0000 0.0000 22135.0137 -27191.0323 312.8011 -49326.0460 -27019.4533 311.2358 -14.4311 -20.5904 310883.3694 16.2963 15.7116 LDB: ============= START OF LOAD BALANCING ============== 44124.9 LDB: ============== END OF LOAD BALANCING =============== 44124.9 LDB: =============== DONE WITH MIGRATION ================ 44124.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44125.3 LDB: Largest compute 2597 load 0.042686 is 14.2% of average load 0.300935 LDB: Average compute 0.011329 is 3.8% of average load 0.300935 LDB: TIME 44125.3 LOAD: AVG 0.300935 MAX 0.327981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44125.3 LOAD: AVG 0.300935 MAX 0.327981 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44125.3 LOAD: AVG 0.300935 MAX 0.318588 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44125.3 LDB: =============== DONE WITH MIGRATION ================ 44125.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46089000 -398.248 409.806 -137.72 409.806 389.793 -24.7642 -137.72 -24.7642 -265.777 GPRESSURE: 46089000 -265.893 377.638 -72.1765 243.92 293.273 -39.4558 -153.148 -82.9488 -295.664 PRESSAVG: 46089000 -81.1032 12.7006 11.227 12.7006 12.9575 54.2625 11.227 54.2625 32.6859 GPRESSAVG: 46089000 -82.7407 11.9641 10.8092 13.822 13.4363 55.6566 10.9687 52.5587 32.2482 TIMING: 46089000 CPU: 44127.4, 0.0089601/step Wall: 44127.4, 0.0089601/step, 9.73415 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46089000 1851.2866 10257.3706 6892.6380 68.9867 -67445.5655 -714.6308 0.0000 0.0000 21986.0478 -27103.8666 310.6959 -49089.9144 -26926.2225 311.6153 -91.4109 -89.4279 311511.5801 -11.8199 -12.3520 PRESSURE: 46089500 -312.194 -231.756 -170.443 -231.756 -595.931 -141.009 -170.443 -141.009 -187.694 GPRESSURE: 46089500 -328.869 -256.86 -208.747 -184.827 -538.423 -212.844 27.2988 -136.17 -93.1817 PRESSAVG: 46089500 -81.4064 -10.043 6.4302 -10.043 101.796 58.4003 6.4302 58.4003 5.09713 GPRESSAVG: 46089500 -82.2057 -11.57 9.45209 -8.51844 102.264 58.5059 6.46971 58.2952 5.03746 TIMING: 46089500 CPU: 44131.8, 0.00887251/step Wall: 44131.8, 0.00887251/step, 9.63776 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46089500 1926.7778 10352.4486 6890.3793 79.5347 -67832.2692 -571.9519 0.0000 0.0000 21921.9035 -27233.1771 309.7895 -49155.0805 -27060.9392 310.5285 -365.2730 -320.1579 311317.9908 8.4955 8.3652 WRITING COORDINATES TO DCD FILE AT STEP 46090000 WRITING COORDINATES TO RESTART FILE AT STEP 46090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46090000 -232.601 -202.675 248.027 -202.675 352.913 256.938 248.027 256.938 215.904 GPRESSURE: 46090000 -122.445 -46.1644 106.952 -415.97 298.675 290.983 142.652 121.193 190.281 PRESSAVG: 46090000 -5.93717 18.0332 35.8256 18.0332 58.3954 -14.3031 35.8256 -14.3031 -8.04948 GPRESSAVG: 46090000 -6.42336 19.6882 35.2256 16.7827 57.6131 -13.8414 35.7407 -12.0337 -7.72945 TIMING: 46090000 CPU: 44136.3, 0.00894057/step Wall: 44136.3, 0.00894057/step, 9.71046 hours remaining, 3762.855469 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: 46090000 1889.7882 10256.6048 6880.0850 76.6283 -67850.7304 -548.3341 0.0000 0.0000 22109.5473 -27186.4109 312.4412 -49295.9582 -27011.6952 310.0326 112.0718 122.1704 309846.6384 14.8029 14.4868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46090000 LDB: ============= START OF LOAD BALANCING ============== 44139.2 LDB: ============== END OF LOAD BALANCING =============== 44139.2 LDB: =============== DONE WITH MIGRATION ================ 44139.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44139.5 LDB: Largest compute 2940 load 0.036343 is 12.1% of average load 0.300205 LDB: Average compute 0.011372 is 3.8% of average load 0.300205 LDB: TIME 44139.5 LOAD: AVG 0.300205 MAX 0.324896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44139.5 LOAD: AVG 0.300205 MAX 0.324896 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44139.5 LOAD: AVG 0.300205 MAX 0.318034 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44139.5 LDB: =============== DONE WITH MIGRATION ================ 44139.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46090500 -380.973 71.0265 -100.15 71.0265 -177.304 -253.356 -100.15 -253.356 356.227 GPRESSURE: 46090500 -397.881 -100.457 7.15882 -16.4994 -187.033 -83.8153 -215.719 -260.357 439.027 PRESSAVG: 46090500 -33.8473 53.0926 -33.1746 53.0926 22.7145 45.6355 -33.1746 45.6355 -28.3714 GPRESSAVG: 46090500 -35.1809 51.6024 -32.4313 54.0119 23.1973 46.3984 -31.6521 45.2864 -28.7162 TIMING: 46090500 CPU: 44140.8, 0.00890605/step Wall: 44140.8, 0.00890605/step, 9.67172 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46090500 1862.7984 10287.2911 6887.8706 90.0919 -67575.8166 -740.9792 0.0000 0.0000 21864.3565 -27324.3874 308.9763 -49188.7439 -27150.4048 310.0510 -67.3502 -48.6292 311112.8189 -13.1681 -13.5666 PRESSURE: 46091000 309.17 49.9276 -108.863 49.9276 359.655 -408.273 -108.863 -408.273 -35.523 GPRESSURE: 46091000 352.14 54.8035 -207.955 161.271 311.944 -335.221 -123.536 -146.841 -5.04326 PRESSAVG: 46091000 -61.8155 7.50469 -1.4588 7.50469 72.7692 -17.9324 -1.4588 -17.9324 19.4337 GPRESSAVG: 46091000 -61.2835 8.50691 -3.18247 8.2349 73.6255 -17.9442 -0.692972 -16.8767 18.5033 TIMING: 46091000 CPU: 44145.2, 0.00889181/step Wall: 44145.2, 0.00889181/step, 9.65502 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46091000 1876.1813 10296.4493 6836.4178 85.2835 -67900.0186 -549.3649 0.0000 0.0000 21995.4144 -27359.6372 310.8283 -49355.0516 -27182.2101 309.9232 211.1010 219.6801 310353.2810 10.1291 10.2818 PRESSURE: 46091500 308.435 -248.855 360.219 -248.855 95.625 179.149 360.219 179.149 354.334 GPRESSURE: 46091500 201.872 -105.075 171.612 -465.582 239.15 113.617 492.851 96.8417 311.884 PRESSAVG: 46091500 17.5047 -15.3778 -1.65618 -15.3778 -16.8032 19.6463 -1.65618 19.6463 -8.99105 GPRESSAVG: 46091500 19.6513 -14.5364 -1.6298 -16.4659 -19.2317 19.642 -0.018605 20.7319 -9.05829 TIMING: 46091500 CPU: 44149.7, 0.0089092/step Wall: 44149.7, 0.0089092/step, 9.67267 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46091500 1862.0716 10551.0344 6851.2663 81.8184 -67888.0149 -492.7268 0.0000 0.0000 21913.3208 -27121.2303 309.6682 -49034.5511 -26941.3702 310.9728 252.7980 250.9686 309823.2076 -2.7632 -2.8795 LDB: ============= START OF LOAD BALANCING ============== 44153.4 LDB: ============== END OF LOAD BALANCING =============== 44153.4 LDB: =============== DONE WITH MIGRATION ================ 44153.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44153.8 LDB: Largest compute 2513 load 0.035987 is 12.0% of average load 0.300708 LDB: Average compute 0.011373 is 3.8% of average load 0.300708 LDB: TIME 44153.8 LOAD: AVG 0.300708 MAX 0.337648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44153.8 LOAD: AVG 0.300708 MAX 0.337648 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44153.8 LOAD: AVG 0.300708 MAX 0.317946 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44153.8 LDB: =============== DONE WITH MIGRATION ================ 44153.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46092000 105.655 -185.312 -270.515 -185.312 -19.2213 124.909 -270.515 124.909 272.393 GPRESSURE: 46092000 -26.2886 -126.339 -275.076 -281.003 99.2834 -23.0029 -111.704 178.867 396.971 PRESSAVG: 46092000 15.5148 0.411852 -23.512 0.411852 45.3936 56.309 -23.512 56.309 -13.8658 GPRESSAVG: 46092000 15.8227 0.651385 -22.9674 -0.473413 45.5401 55.3921 -22.5389 55.5817 -14.9168 TIMING: 46092000 CPU: 44154.1, 0.00894877/step Wall: 44154.1, 0.00894877/step, 9.71439 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46092000 1869.1900 10465.0826 6862.2647 82.1616 -67616.5756 -559.7851 0.0000 0.0000 21673.5941 -27224.0676 306.2805 -48897.6617 -27057.7065 311.5095 119.6087 156.6554 311296.3776 15.6809 15.4820 PRESSURE: 46092500 -7.19749 -271.655 28.2445 -271.655 93.9371 212.391 28.2445 212.391 804.296 GPRESSURE: 46092500 -26.867 -341.109 27.259 -185.941 35.0209 130.903 -162.025 169.501 909.662 PRESSAVG: 46092500 -50.3102 24.6932 -18.1586 24.6932 51.5138 9.16267 -18.1586 9.16267 -27.1854 GPRESSAVG: 46092500 -49.9391 25.2003 -18.4605 29.582 51.5459 12.016 -18.1653 9.14037 -26.7186 TIMING: 46092500 CPU: 44158.6, 0.00893578/step Wall: 44158.6, 0.00893578/step, 9.69905 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46092500 1862.4349 10393.2714 6846.9981 83.6053 -67733.6795 -527.9756 0.0000 0.0000 22015.1786 -27060.1668 311.1076 -49075.3454 -26888.1149 309.8557 297.0117 305.9386 309814.5969 -8.6606 -8.3706 PRESSURE: 46093000 189.605 91.7305 -338.006 91.7305 -286.968 35.4893 -338.006 35.4893 -107.207 GPRESSURE: 46093000 192.458 134.167 -317.779 -32.4078 -251.491 83.6331 -294.958 213.135 -75.3948 PRESSAVG: 46093000 -11.3456 -33.4434 -3.82864 -33.4434 39.5598 37.799 -3.82864 37.799 7.85014 GPRESSAVG: 46093000 -9.30531 -33.7744 -4.74733 -35.7776 38.5169 35.5298 -4.57836 39.629 6.52359 TIMING: 46093000 CPU: 44163.1, 0.00893678/step Wall: 44163.1, 0.00893678/step, 9.69889 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46093000 1894.5849 10485.1398 6869.6755 81.9835 -67873.7794 -632.9402 0.0000 0.0000 21876.9767 -27298.3591 309.1546 -49175.3358 -27135.4700 310.5921 -68.1902 -44.8090 310282.8817 12.0214 11.9117 LDB: ============= START OF LOAD BALANCING ============== 44167.7 LDB: ============== END OF LOAD BALANCING =============== 44167.7 LDB: =============== DONE WITH MIGRATION ================ 44167.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44168.1 LDB: Largest compute 2597 load 0.037234 is 12.4% of average load 0.300873 LDB: Average compute 0.011346 is 3.8% of average load 0.300873 LDB: TIME 44168.1 LOAD: AVG 0.300873 MAX 0.326569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44168.1 LOAD: AVG 0.300873 MAX 0.326569 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44168.1 LOAD: AVG 0.300873 MAX 0.318807 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44168.1 LDB: =============== DONE WITH MIGRATION ================ 44168.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46093500 26.6702 -216.739 169.272 -216.739 61.3355 241.898 169.272 241.898 -263.978 GPRESSURE: 46093500 59.5498 25.8704 285.129 -212.508 159.967 136.861 151.318 197.682 -286.711 PRESSAVG: 46093500 -52.1713 -5.35598 -21.4328 -5.35598 40.2464 33.6544 -21.4328 33.6544 -11.416 GPRESSAVG: 46093500 -53.1923 -3.71144 -21.2753 -4.84447 40.5521 34.0004 -20.1495 33.2763 -10.3571 TIMING: 46093500 CPU: 44167.6, 0.00895729/step Wall: 44167.6, 0.00895729/step, 9.71991 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46093500 1849.6759 10358.1958 6835.1031 77.3076 -67810.2710 -686.2909 0.0000 0.0000 21977.3054 -27398.9740 310.5724 -49376.2795 -27233.3641 309.3338 -58.6574 -22.3980 311236.6769 -7.7803 -7.6658 PRESSURE: 46094000 237.998 -331.724 -380.569 -331.724 -149.501 34.3766 -380.569 34.3766 -165.197 GPRESSURE: 46094000 269.676 -256.865 -450.243 -388.613 -168.217 233.972 -178.511 -176.667 -146.789 PRESSAVG: 46094000 -38.1402 22.8766 -22.0322 22.8766 32.7001 -38.9619 -22.0322 -38.9619 28.0771 GPRESSAVG: 46094000 -38.1269 24.381 -21.4267 22.7966 33.0702 -37.239 -23.9583 -37.6796 27.4277 TIMING: 46094000 CPU: 44172, 0.00897132/step Wall: 44172, 0.00897132/step, 9.73388 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46094000 1902.7505 10271.0456 6881.8168 84.5210 -67832.7805 -704.3736 0.0000 0.0000 21950.4487 -27446.5716 310.1929 -49397.0203 -27254.0288 310.4031 -25.5669 -15.1097 310691.4161 7.5457 7.4570 PRESSURE: 46094500 194.387 353.174 86.1627 353.174 -617.894 50.1819 86.1627 50.1819 -524.542 GPRESSURE: 46094500 104.251 260.083 252.885 262.674 -530.85 54.0361 26.321 -71.245 -441.569 PRESSAVG: 46094500 -58.0826 52.6924 63.2107 52.6924 -10.3925 23.1729 63.2107 23.1729 -6.79787 GPRESSAVG: 46094500 -57.7069 50.8645 61.964 51.5293 -7.23741 24.3845 62.7527 19.6736 -5.8021 TIMING: 46094500 CPU: 44176.5, 0.00899188/step Wall: 44176.5, 0.00899188/step, 9.75494 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46094500 1867.4612 10406.3823 6890.6911 76.6951 -67863.0665 -685.2685 0.0000 0.0000 21960.5621 -27346.5433 310.3358 -49307.1054 -27177.4290 309.7108 -316.0161 -289.3893 310781.6577 -25.0910 -23.5822 LDB: ============= START OF LOAD BALANCING ============== 44182.1 LDB: ============== END OF LOAD BALANCING =============== 44182.1 LDB: =============== DONE WITH MIGRATION ================ 44182.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44182.4 LDB: Largest compute 1508 load 0.042131 is 13.9% of average load 0.302043 LDB: Average compute 0.011336 is 3.8% of average load 0.302043 LDB: TIME 44182.4 LOAD: AVG 0.302043 MAX 0.3318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44182.4 LOAD: AVG 0.302043 MAX 0.3318 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44182.4 LOAD: AVG 0.302043 MAX 0.320022 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44182.4 LDB: =============== DONE WITH MIGRATION ================ 44182.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46095000 -139.346 252.142 -67.0319 252.142 -62.1443 -33.8361 -67.0319 -33.8361 286.159 GPRESSURE: 46095000 -138.436 -11.0251 -13.1869 341.053 125.216 42.3182 -61.7435 -60.4456 214.827 PRESSAVG: 46095000 -35.9036 51.9687 -0.183998 51.9687 55.7409 -14.8283 -0.183998 -14.8283 -48.1617 GPRESSAVG: 46095000 -34.8716 53.1557 0.240724 53.8194 55.0032 -13.8554 -0.265226 -16.233 -50.0685 TIMING: 46095000 CPU: 44181, 0.00899271/step Wall: 44181, 0.00899271/step, 9.75459 hours remaining, 3762.855469 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: 46095000 1885.6241 10249.4627 6820.0135 82.7664 -67643.5462 -628.8094 0.0000 0.0000 21837.2113 -27397.2775 308.5927 -49234.4889 -27226.0441 310.2929 28.2229 67.2023 311569.0995 -9.4415 -9.9790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46095000 WRITING COORDINATES TO DCD FILE AT STEP 46095000 WRITING COORDINATES TO RESTART FILE AT STEP 46095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46095500 -867.658 238.222 -103.155 238.222 -261.952 -536.62 -103.155 -536.62 -686.923 GPRESSURE: 46095500 -743.238 206.549 -22.1709 -149.839 -279.662 -482.01 33.0229 -284.285 -699.017 PRESSAVG: 46095500 -19.5496 9.8673 -51.4909 9.8673 -20.6787 -35.0032 -51.4909 -35.0032 19.3277 GPRESSAVG: 46095500 -20.8436 9.69768 -51.5671 7.71847 -19.937 -36.6572 -51.5515 -34.5424 20.0679 TIMING: 46095500 CPU: 44185.5, 0.00894545/step Wall: 44185.5, 0.00894545/step, 9.70208 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46095500 1858.2306 10240.5428 6874.7520 87.6855 -67627.3747 -722.8611 0.0000 0.0000 21952.6198 -27336.4052 310.2236 -49289.0250 -27163.6001 309.2031 -605.5111 -573.9720 312278.5021 -6.9669 -6.9042 PRESSURE: 46096000 344.955 -181.841 95.0846 -181.841 597.37 73.3191 95.0846 73.3191 -68.2684 GPRESSURE: 46096000 317.955 -328.523 93.7776 -168.203 455.781 58.7751 -29.37 82.9868 84.1337 PRESSAVG: 46096000 -40.4292 35.0311 5.29644 35.0311 43.9636 12.7117 5.29644 12.7117 5.83999 GPRESSAVG: 46096000 -38.9413 34.7657 7.30788 37.1976 43.6498 14.4693 6.41412 12.8518 5.94751 TIMING: 46096000 CPU: 44190, 0.00893835/step Wall: 44190, 0.00893835/step, 9.69314 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46096000 1836.7314 10364.1600 6887.4226 78.8091 -67721.6940 -585.6597 0.0000 0.0000 21881.1402 -27259.0904 309.2134 -49140.2306 -27095.0229 309.9312 291.3523 285.9566 311250.6742 3.1248 3.5520 PRESSURE: 46096500 -154.719 226.108 292.262 226.108 -178.905 -169.574 292.262 -169.574 -12.2414 GPRESSURE: 46096500 -56.4915 350.844 413.132 321.599 -54.6611 -126.625 144.94 -236.068 -257.413 PRESSAVG: 46096500 -6.19577 -6.31872 -20.744 -6.31872 49.7672 -21.04 -20.744 -21.04 -17.1948 GPRESSAVG: 46096500 -4.10447 -6.16052 -22.8442 -5.75378 50.0672 -21.3579 -18.646 -19.8675 -15.8426 TIMING: 46096500 CPU: 44194.5, 0.00894829/step Wall: 44194.5, 0.00894829/step, 9.70268 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46096500 1891.5115 10425.6543 6886.0811 76.9085 -67918.0008 -595.7806 0.0000 0.0000 21848.5210 -27385.1050 308.7525 -49233.6260 -27210.9020 310.3732 -115.2887 -122.8552 310477.9724 8.7922 10.0400 LDB: ============= START OF LOAD BALANCING ============== 44196.4 LDB: ============== END OF LOAD BALANCING =============== 44196.4 LDB: =============== DONE WITH MIGRATION ================ 44196.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44196.8 LDB: Largest compute 2485 load 0.037193 is 12.3% of average load 0.301889 LDB: Average compute 0.011346 is 3.8% of average load 0.301889 LDB: TIME 44196.8 LOAD: AVG 0.301889 MAX 0.325437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44196.8 LOAD: AVG 0.301889 MAX 0.325437 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44196.8 LOAD: AVG 0.301889 MAX 0.319537 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44196.8 LDB: =============== DONE WITH MIGRATION ================ 44196.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46097000 -176.259 -159.633 76.1089 -159.633 -310.175 233.042 76.1089 233.042 -112.561 GPRESSURE: 46097000 -230.476 -265.042 -99.799 -85.8622 -124.725 44.1584 41.1856 342.417 -179.765 PRESSAVG: 46097000 -19.6357 5.25754 -9.91452 5.25754 -24.067 -32.5351 -9.91452 -32.5351 8.8438 GPRESSAVG: 46097000 -20.3942 8.34525 -10.6604 2.16074 -22.2901 -33.3764 -7.56802 -32.5295 7.61276 TIMING: 46097000 CPU: 44198.9, 0.0089252/step Wall: 44198.9, 0.0089252/step, 9.67641 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46097000 1842.5219 10282.1356 6905.4277 78.2632 -67524.4690 -819.7402 0.0000 0.0000 21763.3974 -27472.4634 307.5496 -49235.8609 -27303.2871 309.2230 -199.6650 -178.3221 310525.7043 -11.6196 -11.6905 PRESSURE: 46097500 -246.292 364.54 -148.595 364.54 -189.245 184.886 -148.595 184.886 -140.561 GPRESSURE: 46097500 -147.656 486.485 -145.822 432.842 -205.856 368.518 36.6606 180.901 -175.908 PRESSAVG: 46097500 -0.320472 60.098 14.6238 60.098 86.4803 8.50388 14.6238 8.50388 -16.8851 GPRESSAVG: 46097500 0.633089 61.0214 15.0747 60.4267 84.7964 9.76008 13.584 8.82055 -17.4868 TIMING: 46097500 CPU: 44203.4, 0.00892681/step Wall: 44203.4, 0.00892681/step, 9.67691 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46097500 1882.8295 10427.9003 6849.5592 74.2767 -67552.6819 -901.9087 0.0000 0.0000 21839.7270 -27380.2980 308.6282 -49220.0249 -27211.3171 309.0015 -192.0328 -176.4733 310184.5980 23.0916 22.6476 PRESSURE: 46098000 576.081 -212.442 -182.038 -212.442 -864.034 -172.609 -182.038 -172.609 295.135 GPRESSURE: 46098000 486.59 -260.966 -162.458 -16.4936 -528.325 -344.261 -60.9667 -269.07 173.94 PRESSAVG: 46098000 9.02918 13.2788 -12.7506 13.2788 1.65784 -86.8982 -12.7506 -86.8982 6.61769 GPRESSAVG: 46098000 7.98391 11.1101 -12.0241 14.7411 1.93402 -86.6558 -11.2397 -87.4106 7.47584 TIMING: 46098000 CPU: 44207.8, 0.00893245/step Wall: 44207.8, 0.00893245/step, 9.68178 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46098000 1909.7059 10180.8497 6863.3468 98.6843 -67850.5729 -688.6760 0.0000 0.0000 21973.5398 -27513.1224 310.5192 -49486.6622 -27333.5335 308.6860 2.3939 44.0684 309214.9935 5.7682 5.7979 LDB: ============= START OF LOAD BALANCING ============== 44210.7 LDB: ============== END OF LOAD BALANCING =============== 44210.7 LDB: =============== DONE WITH MIGRATION ================ 44210.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44211 LDB: Largest compute 280 load 0.039096 is 12.9% of average load 0.303206 LDB: Average compute 0.011416 is 3.8% of average load 0.303206 LDB: TIME 44211 LOAD: AVG 0.303206 MAX 0.331244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44211.1 LOAD: AVG 0.303206 MAX 0.331244 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44211.1 LOAD: AVG 0.303206 MAX 0.321189 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44211.1 LDB: =============== DONE WITH MIGRATION ================ 44211.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46098500 1150.27 -190.873 -137.017 -190.873 314.551 364.61 -137.017 364.61 20.9756 GPRESSURE: 46098500 1051.85 -14.3396 -123.266 -114.094 302.709 283.558 -230.759 257.536 215.682 PRESSAVG: 46098500 26.6965 29.9838 54.2846 29.9838 -44.7163 -39.4373 54.2846 -39.4373 -15.4175 GPRESSAVG: 46098500 22.6465 31.9142 52.0849 30.3152 -46.7668 -38.736 55.5142 -39.4497 -15.0812 TIMING: 46098500 CPU: 44212.3, 0.00892427/step Wall: 44212.3, 0.00892427/step, 9.67168 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46098500 1861.7697 10363.7202 6872.7855 87.8767 -68023.3231 -363.8605 0.0000 0.0000 21918.7274 -27282.3042 309.7446 -49201.0316 -27113.6528 309.5187 495.2644 523.4125 311172.0171 -11.1457 -13.0672 PRESSURE: 46099000 628.892 60.07 65.6335 60.07 -204.978 -196.661 65.6335 -196.661 -233.351 GPRESSURE: 46099000 347.739 -156.958 -19.7099 -169.873 43.9509 -37.2474 -102.408 -323.739 -199.741 PRESSAVG: 46099000 -22.5059 14.8241 -16.321 14.8241 30.1435 -19.723 -16.321 -19.723 11.9154 GPRESSAVG: 46099000 -22.3725 15.0142 -15.7304 14.3613 29.4227 -19.7433 -16.6779 -19.167 10.2426 TIMING: 46099000 CPU: 44216.8, 0.00892104/step Wall: 44216.8, 0.00892104/step, 9.66694 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46099000 1844.4868 10371.6067 6818.2538 86.1653 -67453.1594 -694.4520 0.0000 0.0000 21925.1315 -27101.9674 309.8351 -49027.0989 -26931.8712 310.0570 63.5206 63.9828 311253.9512 6.5177 5.7643 PRESSURE: 46099500 -277.165 78.3523 118.278 78.3523 -195.875 -109.089 118.278 -109.089 -181.308 GPRESSURE: 46099500 -263.556 103.555 -158.092 -104.431 -138.81 -156.781 -111.219 -210.966 -171.426 PRESSAVG: 46099500 -41.2491 65.5407 -35.9863 65.5407 0.22311 -81.838 -35.9863 -81.838 -5.00046 GPRESSAVG: 46099500 -41.6855 67.5511 -35.3481 63.79 -1.38887 -83.8707 -37.5135 -82.9474 -5.6267 TIMING: 46099500 CPU: 44221.2, 0.00895828/step Wall: 44221.2, 0.00895828/step, 9.70605 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46099500 1904.8458 10341.6700 6894.6387 88.7593 -67744.5907 -669.4641 0.0000 0.0000 22009.0123 -27175.1287 311.0205 -49184.1410 -27001.9100 309.3096 -218.1163 -191.2637 310812.8390 -15.3422 -16.2337 LDB: ============= START OF LOAD BALANCING ============== 44225 LDB: ============== END OF LOAD BALANCING =============== 44225 LDB: =============== DONE WITH MIGRATION ================ 44225 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44225.4 LDB: Largest compute 280 load 0.037806 is 12.6% of average load 0.300904 LDB: Average compute 0.011363 is 3.8% of average load 0.300904 LDB: TIME 44225.4 LOAD: AVG 0.300904 MAX 0.339954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44225.4 LOAD: AVG 0.300904 MAX 0.339954 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44225.4 LOAD: AVG 0.300904 MAX 0.31872 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44225.4 LDB: =============== DONE WITH MIGRATION ================ 44225.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46100000 WRITING COORDINATES TO RESTART FILE AT STEP 46100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46100000 -55.9711 236.179 -22.8952 236.179 97.7781 -28.9771 -22.8952 -28.9771 365.376 GPRESSURE: 46100000 119.213 346.921 -117.715 300.93 260.83 21.6938 -184.902 22.3086 90.7419 PRESSAVG: 46100000 -49.6282 -19.1013 -60.2078 -19.1013 73.2013 -18.7544 -60.2078 -18.7544 -18.015 GPRESSAVG: 46100000 -52.4258 -16.7343 -58.8445 -19.3166 73.7025 -19.4351 -58.4548 -18.3945 -19.234 TIMING: 46100000 CPU: 44225.8, 0.00900951/step Wall: 44225.8, 0.00900951/step, 9.7603 hours remaining, 3762.855469 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: 46100000 1947.6478 10395.9064 6920.1480 78.6523 -67744.4344 -550.3788 0.0000 0.0000 22070.1472 -26882.3115 311.8844 -48952.4587 -26712.7615 309.6542 135.7278 156.9286 310564.0615 1.8527 0.6809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46100000 PRESSURE: 46100500 -843.885 -465.965 -137.613 -465.965 -520.405 -123.611 -137.613 -123.611 -947.309 GPRESSURE: 46100500 -763.971 -372.155 -119.972 -429.832 -597.888 -21.9823 -231.631 -18.8596 -864.119 PRESSAVG: 46100500 -47.0834 31.1192 -94.9095 31.1192 50.7701 -53.0874 -94.9095 -53.0874 -8.46675 GPRESSAVG: 46100500 -46.8584 30.3158 -95.7809 31.2007 48.7315 -52.3671 -96.9516 -53.6067 -8.16151 TIMING: 46100500 CPU: 44230.2, 0.00889021/step Wall: 44230.2, 0.00889021/step, 9.62983 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46100500 1898.4897 10435.6969 6969.9863 76.7294 -67371.8901 -953.4879 0.0000 0.0000 21945.3866 -26999.0890 310.1213 -48944.4756 -26830.4699 309.8543 -770.5329 -741.9926 311738.9395 -1.5933 -2.0961 PRESSURE: 46101000 5.68041 -359.393 226.519 -359.393 337.565 -389.939 226.519 -389.939 567.742 GPRESSURE: 46101000 1.20128 -342.636 60.3039 -551.018 504.262 -303.584 138.888 -443.496 467.136 PRESSAVG: 46101000 -35.5436 12.1415 -20.2602 12.1415 39.5186 -21.8948 -20.2602 -21.8948 -25.4103 GPRESSAVG: 46101000 -36.4747 15.2185 -18.5022 12.4393 41.2744 -20.6321 -19.3047 -22.8699 -26.8159 TIMING: 46101000 CPU: 44234.7, 0.00893852/step Wall: 44234.7, 0.00893852/step, 9.68091 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46101000 1840.6126 10368.4406 6952.3471 95.4439 -67711.7526 -607.7913 0.0000 0.0000 22153.1730 -26909.5267 313.0577 -49062.6996 -26738.4840 311.7542 303.6627 324.1999 310644.9594 -7.1451 -7.3387 LDB: ============= START OF LOAD BALANCING ============== 44239.3 LDB: ============== END OF LOAD BALANCING =============== 44239.3 LDB: =============== DONE WITH MIGRATION ================ 44239.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44239.6 LDB: Largest compute 280 load 0.037689 is 12.6% of average load 0.299966 LDB: Average compute 0.011347 is 3.8% of average load 0.299966 LDB: TIME 44239.7 LOAD: AVG 0.299966 MAX 0.320215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44239.7 LOAD: AVG 0.299966 MAX 0.320215 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44239.7 LOAD: AVG 0.299966 MAX 0.317582 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44239.7 LDB: =============== DONE WITH MIGRATION ================ 44239.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46101500 -489.795 465.459 -222.627 465.459 -354.298 -366.168 -222.627 -366.168 -849.004 GPRESSURE: 46101500 -399.41 606.447 -227.791 152.965 -449.748 -371.437 -41.3009 -312.626 -756.127 PRESSAVG: 46101500 -99.3773 -25.4623 -60.2454 -25.4623 87.0865 11.0335 -60.2454 11.0335 -9.48262 GPRESSAVG: 46101500 -99.8941 -25.9301 -59.6012 -25.4997 86.2775 13.446 -60.9355 8.16529 -8.78621 TIMING: 46101500 CPU: 44239.2, 0.00896905/step Wall: 44239.2, 0.00896904/step, 9.71273 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46101500 1919.8367 10267.5254 6935.5496 72.4520 -67853.7334 -514.4579 0.0000 0.0000 21866.9675 -27305.8602 309.0132 -49172.8277 -27124.4239 310.1324 -564.3658 -535.0951 312066.0852 -7.2578 -7.4676 PRESSURE: 46102000 408.826 -24.597 166.727 -24.597 296.044 154.55 166.727 154.55 -299.51 GPRESSURE: 46102000 496.244 -168.223 137.835 -159.786 367.626 64.4156 -36.8189 180.675 -399.772 PRESSAVG: 46102000 -19.5791 51.168 -33.4762 51.168 25.8403 7.55733 -33.4762 7.55733 -15.304 GPRESSAVG: 46102000 -21.0722 51.2129 -34.0376 51.5268 27.148 8.09348 -34.1269 9.45556 -14.3818 TIMING: 46102000 CPU: 44243.6, 0.00887825/step Wall: 44243.6, 0.00887825/step, 9.61318 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46102000 1861.2868 10180.6947 6870.7887 92.9623 -67618.6226 -492.0109 0.0000 0.0000 21734.8876 -27370.0135 307.1467 -49104.9011 -27192.6853 309.6613 135.1199 154.6995 313426.2456 -3.0142 -2.7687 PRESSURE: 46102500 -289.789 15.0632 -186.166 15.0632 65.8469 108.564 -186.166 108.564 380.244 GPRESSURE: 46102500 -190.572 134.334 -355.897 -148.124 -43.6886 125.811 -228.052 -28.0025 402.641 PRESSAVG: 46102500 24.8318 -34.5298 -46.6425 -34.5298 50.156 29.3861 -46.6425 29.3861 -16.6597 GPRESSAVG: 46102500 26.7259 -34.2488 -47.7481 -30.5028 49.3002 27.7167 -44.8547 27.6863 -18.2115 TIMING: 46102500 CPU: 44248.1, 0.0089796/step Wall: 44248.1, 0.0089796/step, 9.72167 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46102500 1887.2444 10308.6182 6914.0571 83.9010 -67813.7195 -692.6288 0.0000 0.0000 21731.1127 -27581.4148 307.0933 -49312.5276 -27410.4838 308.3192 52.1006 56.1268 310580.6685 19.4427 19.2715 LDB: ============= START OF LOAD BALANCING ============== 44253.6 LDB: ============== END OF LOAD BALANCING =============== 44253.6 LDB: =============== DONE WITH MIGRATION ================ 44253.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44254 LDB: Largest compute 280 load 0.040303 is 13.4% of average load 0.301057 LDB: Average compute 0.011355 is 3.8% of average load 0.301057 LDB: TIME 44254 LOAD: AVG 0.301057 MAX 0.324258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44254 LOAD: AVG 0.301057 MAX 0.324258 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44254 LOAD: AVG 0.301057 MAX 0.317914 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44254 LDB: =============== DONE WITH MIGRATION ================ 44254 Info: useSync: 1 useProxySync: 0 PRESSURE: 46103000 -98.2143 -30.1659 -168.135 -30.1659 87.5326 97.0555 -168.135 97.0555 119.297 GPRESSURE: 46103000 -110.606 -69.2844 -2.49515 152.87 160.41 115.317 -87.4595 309.13 137.21 PRESSAVG: 46103000 -90.4824 -0.398592 -13.2316 -0.398592 18.5198 -13.3167 -13.2316 -13.3167 -42.1223 GPRESSAVG: 46103000 -93.1415 -1.88581 -9.68808 -1.26755 19.3566 -14.8377 -12.3351 -14.0482 -42.0441 TIMING: 46103000 CPU: 44252.6, 0.00902115/step Wall: 44252.6, 0.00902115/step, 9.76539 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46103000 1847.1964 10365.0357 6914.5685 81.9593 -67641.5987 -737.2498 0.0000 0.0000 21842.1060 -27327.9825 308.6618 -49170.0885 -27142.5031 308.5565 36.2049 62.3381 311052.5167 -38.0283 -38.6097 PRESSURE: 46103500 242.848 -285.494 -191.219 -285.494 337.392 342.648 -191.219 342.648 552.363 GPRESSURE: 46103500 306.185 -398.158 -218.75 -253.74 356.418 393.028 -153.692 260.92 450.975 PRESSAVG: 46103500 15.0191 -48.4404 62.6004 -48.4404 6.65755 58.488 62.6004 58.488 11.2774 GPRESSAVG: 46103500 15.2436 -48.9853 59.3857 -45.9204 7.06685 58.716 63.2092 58.327 11.8156 TIMING: 46103500 CPU: 44257.1, 0.00895402/step Wall: 44257.1, 0.00895402/step, 9.69149 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46103500 1845.1648 10400.8080 6913.7351 84.3447 -67771.4494 -536.4742 0.0000 0.0000 22002.1851 -27061.6858 310.9240 -49063.8709 -26883.0213 308.9660 377.5344 371.1925 309675.3344 10.9847 11.3754 PRESSURE: 46104000 -169.884 -73.6536 -44.1492 -73.6536 -298.59 121.714 -44.1492 121.714 11.0476 GPRESSURE: 46104000 -189.533 -125.832 -30.7318 43.0899 -239.128 40.9831 128.373 83.2184 -17.8656 PRESSAVG: 46104000 -0.0517998 -14.6867 32.983 -14.6867 -2.80382 7.08045 32.983 7.08045 -28.4805 GPRESSAVG: 46104000 -0.198229 -13.6395 34.4014 -14.9426 -1.80734 7.33074 32.1662 6.85721 -27.8332 TIMING: 46104000 CPU: 44261.5, 0.00892627/step Wall: 44261.5, 0.00892627/step, 9.66021 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46104000 1877.4390 10360.8690 6924.6443 94.9390 -67644.2000 -708.1568 0.0000 0.0000 22325.3435 -26769.1220 315.4907 -49094.4655 -26602.5258 310.8953 -152.4755 -148.8420 310870.9491 -10.4454 -9.9462 PRESSURE: 46104500 -176.026 -86.7974 -34.3673 -86.7974 67.6668 120.644 -34.3673 120.644 -351.459 GPRESSURE: 46104500 -111.2 -150.819 -54.6403 -121.769 172.657 128.729 62.3137 -42.5248 -408.19 PRESSAVG: 46104500 -2.01302 14.1247 -15.0887 14.1247 6.68431 -64.9406 -15.0887 -64.9406 -43.5561 GPRESSAVG: 46104500 -2.83378 13.675 -14.2657 12.6627 6.90642 -65.9953 -15.6642 -65.7311 -41.268 TIMING: 46104500 CPU: 44266, 0.00892382/step Wall: 44266, 0.00892382/step, 9.65632 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46104500 1906.9703 10212.5595 6905.0951 76.3805 -67603.8603 -561.4773 0.0000 0.0000 22085.6193 -26978.7128 312.1030 -49064.3321 -26804.4132 311.2369 -153.2727 -115.5776 311452.7849 -12.9616 -12.3985 LDB: ============= START OF LOAD BALANCING ============== 44267.9 LDB: ============== END OF LOAD BALANCING =============== 44267.9 LDB: =============== DONE WITH MIGRATION ================ 44267.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44268.3 LDB: Largest compute 280 load 0.036474 is 12.2% of average load 0.300052 LDB: Average compute 0.011311 is 3.8% of average load 0.300052 LDB: TIME 44268.3 LOAD: AVG 0.300052 MAX 0.319955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44268.3 LOAD: AVG 0.300052 MAX 0.319955 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44268.3 LOAD: AVG 0.300052 MAX 0.31786 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44268.3 LDB: =============== DONE WITH MIGRATION ================ 44268.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46105000 WRITING COORDINATES TO RESTART FILE AT STEP 46105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46105000 246.428 318.464 141.393 318.464 33.6711 121.5 141.393 121.5 523.175 GPRESSURE: 46105000 319.494 380.021 97.2346 220.067 32.6405 128.941 193.985 219.564 540.82 PRESSAVG: 46105000 -44.2006 -18.2442 19.8162 -18.2442 1.41097 48.9326 19.8162 48.9326 -7.86022 GPRESSAVG: 46105000 -43.22 -17.5682 19.962 -18.0561 -0.0902187 48.5704 19.4141 50.2594 -7.81734 TIMING: 46105000 CPU: 44270.5, 0.00897397/step Wall: 44270.5, 0.00897397/step, 9.70933 hours remaining, 3762.855469 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: 46105000 1889.9769 10248.7425 6924.9473 86.7762 -67406.5080 -523.5438 0.0000 0.0000 21816.5519 -26963.0570 308.3007 -48779.6089 -26780.3649 310.2658 267.7578 297.6514 310885.3655 -16.8833 -17.0425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46105000 PRESSURE: 46105500 644.815 247.722 -77.6647 247.722 651.582 -9.04148 -77.6647 -9.04148 163.223 GPRESSURE: 46105500 563.722 55.2613 -76.2673 -40.6079 714.621 95.0129 8.67523 128.245 188.97 PRESSAVG: 46105500 -23.4618 7.04908 -11.2671 7.04908 41.2535 15.1276 -11.2671 15.1276 4.25558 GPRESSAVG: 46105500 -24.2766 5.95798 -11.4119 7.61577 42.3689 14.4022 -12.22 13.5966 3.25149 TIMING: 46105500 CPU: 44274.9, 0.00892146/step Wall: 44274.9, 0.00892146/step, 9.65129 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46105500 1912.2754 10336.3366 6873.5661 81.0510 -67669.3577 -432.7821 0.0000 0.0000 22291.6946 -26607.2160 315.0152 -48898.9107 -26430.1377 311.2852 486.5401 489.1040 311721.1628 7.3491 7.1146 PRESSURE: 46106000 -220.617 348.353 -365.52 348.353 -352.356 176.413 -365.52 176.413 414.281 GPRESSURE: 46106000 -380.456 289.862 -579.103 228.972 -141.231 119.842 -176.435 157.072 363.219 PRESSAVG: 46106000 -51.0852 -59.4971 25.9221 -59.4971 5.07127 64.8364 25.9221 64.8364 2.36449 GPRESSAVG: 46106000 -52.5422 -58.8234 27.2183 -60.8395 5.39791 64.1847 24.7436 64.8676 3.30628 TIMING: 46106000 CPU: 44279.4, 0.00888103/step Wall: 44279.4, 0.00888103/step, 9.60631 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46106000 1865.5523 10338.6139 6888.4944 93.9414 -67488.9069 -824.9646 0.0000 0.0000 22279.2516 -26848.0179 314.8394 -49127.2695 -26667.2322 312.6435 -52.8970 -52.8229 311404.7882 -14.5498 -14.6127 LDB: ============= START OF LOAD BALANCING ============== 44282.2 LDB: ============== END OF LOAD BALANCING =============== 44282.2 LDB: =============== DONE WITH MIGRATION ================ 44282.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44282.6 LDB: Largest compute 280 load 0.035466 is 11.8% of average load 0.299551 LDB: Average compute 0.011334 is 3.8% of average load 0.299551 LDB: TIME 44282.6 LOAD: AVG 0.299551 MAX 0.32555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44282.6 LOAD: AVG 0.299551 MAX 0.32555 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44282.6 LOAD: AVG 0.299551 MAX 0.317339 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44282.6 LDB: =============== DONE WITH MIGRATION ================ 44282.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46106500 -977.036 -678.868 -397.341 -678.868 -61.3029 499.615 -397.341 499.615 -513.336 GPRESSURE: 46106500 -754.85 -477.209 -663.752 -654.421 -146.586 464.213 -232.228 308.433 -542.791 PRESSAVG: 46106500 -15.0939 -39.3708 -35.4669 -39.3708 36.6696 -9.59281 -35.4669 -9.59281 0.618165 GPRESSAVG: 46106500 -17.2013 -39.4327 -35.06 -37.3472 35.9097 -9.17678 -33.4469 -8.08461 -0.684414 TIMING: 46106500 CPU: 44283.8, 0.00892267/step Wall: 44283.8, 0.00892267/step, 9.65012 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46106500 1917.9338 10552.8667 6900.8637 77.4197 -67466.5612 -778.5661 0.0000 0.0000 22016.5020 -26779.5415 311.1263 -48796.0434 -26606.0665 312.2327 -517.2252 -481.4093 311649.1190 7.3979 6.0080 PRESSURE: 46107000 -96.6646 -184.674 -101.812 -184.674 68.1651 0.520416 -101.812 0.520416 -432.315 GPRESSURE: 46107000 -82.6969 -96.8277 -88.9391 -288.209 81.6726 51.2158 -195.839 81.6793 -329.956 PRESSAVG: 46107000 -10.1148 -114.759 52.3109 -114.759 -4.71167 -39.4631 52.3109 -39.4631 0.850543 GPRESSAVG: 46107000 -10.2156 -115.077 51.9778 -116.671 -6.69631 -39.1367 52.2132 -38.7847 1.52999 TIMING: 46107000 CPU: 44288.3, 0.00894384/step Wall: 44288.3, 0.00894385/step, 9.67178 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46107000 1836.3484 10419.9171 6894.7769 76.5801 -67637.6075 -719.7316 0.0000 0.0000 21896.2688 -27233.4478 309.4272 -49129.7165 -27063.2741 311.8336 -153.6048 -110.3269 310263.6689 -4.6586 -5.1273 PRESSURE: 46107500 6.03575 247.642 330.121 247.642 -97.6378 -93.4625 330.121 -93.4625 -108.379 GPRESSURE: 46107500 38.9686 305.132 281.85 211.949 -155.849 -205.445 138.865 -96.1057 -90.7594 PRESSAVG: 46107500 12.4311 -36.9827 58.1754 -36.9827 -19.5502 -67.8115 58.1754 -67.8115 -9.85882 GPRESSAVG: 46107500 13.2316 -37.0872 57.693 -37.0611 -20.2768 -70.2395 57.2121 -67.2231 -10.022 TIMING: 46107500 CPU: 44292.8, 0.00896336/step Wall: 44292.8, 0.00896336/step, 9.69164 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46107500 1889.7909 10359.1789 6898.9878 94.5275 -67501.3011 -812.0110 0.0000 0.0000 22049.0381 -27021.7889 311.5861 -49070.8270 -26847.4284 310.9645 -66.6602 -69.2133 309957.4575 -5.6593 -5.6891 LDB: ============= START OF LOAD BALANCING ============== 44296.5 LDB: ============== END OF LOAD BALANCING =============== 44296.5 LDB: =============== DONE WITH MIGRATION ================ 44296.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44296.9 LDB: Largest compute 280 load 0.038815 is 12.9% of average load 0.301380 LDB: Average compute 0.011376 is 3.8% of average load 0.301380 LDB: TIME 44296.9 LOAD: AVG 0.30138 MAX 0.323853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44296.9 LOAD: AVG 0.30138 MAX 0.323853 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44296.9 LOAD: AVG 0.30138 MAX 0.319372 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44296.9 LDB: =============== DONE WITH MIGRATION ================ 44296.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46108000 305.278 73.4539 -281.015 73.4539 -153.244 160.209 -281.015 160.209 -65.0276 GPRESSURE: 46108000 423.936 140.836 -154.917 81.1493 -123.61 104.374 -203.776 269.72 -147.691 PRESSAVG: 46108000 36.2288 -17.7573 -5.13594 -17.7573 -14.8882 11.8364 -5.13594 11.8364 -16.1118 GPRESSAVG: 46108000 35.8183 -16.1617 -4.74407 -17.8585 -12.8759 14.0099 -6.0525 12.07 -16.3346 TIMING: 46108000 CPU: 44297.3, 0.00894684/step Wall: 44297.3, 0.00894684/step, 9.67252 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46108000 1876.3592 10417.0414 6943.8369 80.0472 -67615.8412 -671.3705 0.0000 0.0000 21856.4574 -27113.4696 308.8646 -48969.9270 -26946.1216 311.3465 29.0020 50.8785 311807.0181 1.7429 2.2026 PRESSURE: 46108500 339.36 -283.55 -214.187 -283.55 -511.602 -506.863 -214.187 -506.863 -414.111 GPRESSURE: 46108500 162.883 -250.649 -76.882 -210.225 -379.066 -488.494 -159.703 -233.033 -306.345 PRESSAVG: 46108500 -23.4816 -20.7735 21.6038 -20.7735 21.7722 -41.4351 21.6038 -41.4351 -0.166722 GPRESSAVG: 46108500 -25.646 -21.9154 20.5743 -19.3662 22.1625 -42.8316 21.3689 -40.5309 1.5897 TIMING: 46108500 CPU: 44301.7, 0.0088837/step Wall: 44301.7, 0.0088837/step, 9.60304 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46108500 1842.1479 10299.1272 6908.8606 82.8004 -67863.1185 -525.9045 0.0000 0.0000 21917.2760 -27338.8108 309.7241 -49256.0868 -27162.3063 310.3577 -195.4511 -174.1760 311176.7832 -0.6254 -0.6313 PRESSURE: 46109000 167.818 -389.038 -58.6288 -389.038 -156.261 -174.33 -58.6288 -174.33 187.654 GPRESSURE: 46109000 156.129 -227.97 67.3248 -110.014 -139.954 -200.046 122.886 -135.533 316.736 PRESSAVG: 46109000 -9.42575 -4.55406 -30.6283 -4.55406 19.9374 -79.0724 -30.6283 -79.0724 -22.929 GPRESSAVG: 46109000 -8.12325 -2.6693 -30.2434 -3.66121 18.7503 -79.9088 -29.8849 -77.9098 -23.4263 TIMING: 46109000 CPU: 44306.2, 0.00894998/step Wall: 44306.2, 0.00894998/step, 9.67343 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46109000 1863.1508 10248.3873 6873.0923 85.5253 -67811.7297 -554.7932 0.0000 0.0000 22019.8547 -27276.5126 311.1737 -49296.3672 -27106.5929 309.3772 66.4038 110.9702 311137.4585 -4.1391 -4.2664 LDB: ============= START OF LOAD BALANCING ============== 44310.8 LDB: ============== END OF LOAD BALANCING =============== 44310.8 LDB: =============== DONE WITH MIGRATION ================ 44310.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44311.2 LDB: Largest compute 280 load 0.036706 is 12.2% of average load 0.301215 LDB: Average compute 0.011371 is 3.8% of average load 0.301215 LDB: TIME 44311.2 LOAD: AVG 0.301215 MAX 0.32685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44311.2 LOAD: AVG 0.301215 MAX 0.32685 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44311.2 LOAD: AVG 0.301215 MAX 0.318888 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44311.2 LDB: =============== DONE WITH MIGRATION ================ 44311.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46109500 -84.8349 202.793 -15.9418 202.793 -438.232 -9.09872 -15.9418 -9.09872 -726.137 GPRESSURE: 46109500 -21.207 179.076 -40.7651 270.13 -467.774 6.67383 -39.857 -105.925 -629.419 PRESSAVG: 46109500 12.1229 1.20501 -28.0219 1.20501 -31.3694 -59.7689 -28.0219 -59.7689 -27.6277 GPRESSAVG: 46109500 11.5324 0.786648 -28.5211 3.61703 -30.157 -59.9129 -28.9021 -60.2094 -27.5659 TIMING: 46109500 CPU: 44310.7, 0.00893832/step Wall: 44310.7, 0.00893832/step, 9.65959 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46109500 1856.7618 10294.3337 6869.5538 89.2180 -67665.8208 -746.1562 0.0000 0.0000 21901.7711 -27400.3385 309.5050 -49302.1096 -27232.8319 309.1109 -416.4015 -372.7999 311746.8136 -15.6247 -15.3968 WRITING COORDINATES TO DCD FILE AT STEP 46110000 WRITING COORDINATES TO RESTART FILE AT STEP 46110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46110000 10.5737 254.511 -64.3446 254.511 84.4592 -133.613 -64.3446 -133.613 172.054 GPRESSURE: 46110000 32.0479 259.704 159.919 184.597 -53.2275 -171.995 -167.312 -86.5832 328.872 PRESSAVG: 46110000 -18.7409 -12.9753 9.52781 -12.9753 6.063 30.3815 9.52781 30.3815 4.55939 GPRESSAVG: 46110000 -19.1362 -12.9056 9.65582 -16.3597 4.14724 30.5372 9.9783 31.1752 5.38295 TIMING: 46110000 CPU: 44315.1, 0.0089589/step Wall: 44315.1, 0.0089589/step, 9.68059 hours remaining, 3762.855469 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: 46110000 1810.8030 10345.0431 6932.7866 79.6141 -67814.5001 -516.4506 0.0000 0.0000 21979.8914 -27182.8125 310.6089 -49162.7039 -27006.2971 309.8341 89.0289 102.5643 310846.8207 -2.7062 -3.2020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46110000 PRESSURE: 46110500 -338.172 125.413 167.369 125.413 -418.943 329.099 167.369 329.099 -1087.25 GPRESSURE: 46110500 -427.735 -36.3889 353.261 394.988 -315.14 236.343 24.9968 420.459 -1041.55 PRESSAVG: 46110500 2.50563 -24.3919 63.2657 -24.3919 52.1304 2.81617 63.2657 2.81617 -2.06714 GPRESSAVG: 46110500 1.16757 -27.2001 62.7819 -22.4703 52.075 4.53178 63.6492 1.42053 -2.07376 TIMING: 46110500 CPU: 44319.6, 0.00889312/step Wall: 44319.6, 0.00889312/step, 9.60827 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46110500 1913.8306 10440.0648 6899.1701 92.6330 -67805.3212 -601.3363 0.0000 0.0000 21874.4428 -27186.5161 309.1188 -49060.9589 -27010.5373 310.4971 -614.7875 -594.8085 311298.3026 17.5230 17.0563 LDB: ============= START OF LOAD BALANCING ============== 44325.1 LDB: ============== END OF LOAD BALANCING =============== 44325.1 LDB: =============== DONE WITH MIGRATION ================ 44325.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44325.4 LDB: Largest compute 280 load 0.038378 is 12.8% of average load 0.300350 LDB: Average compute 0.011324 is 3.8% of average load 0.300350 LDB: TIME 44325.4 LOAD: AVG 0.30035 MAX 0.324748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44325.4 LOAD: AVG 0.30035 MAX 0.324748 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44325.4 LOAD: AVG 0.30035 MAX 0.317831 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44325.5 LDB: =============== DONE WITH MIGRATION ================ 44325.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46111000 -451.388 257.466 -465.769 257.466 -43.5668 88.7783 -465.769 88.7783 -712.394 GPRESSURE: 46111000 -477.57 128.261 -292.952 139.645 26.5004 138.854 -410.568 114.778 -645.416 PRESSAVG: 46111000 -96.7019 -38.0594 -1.96087 -38.0594 44.9126 25.907 -1.96087 25.907 10.8884 GPRESSAVG: 46111000 -97.4063 -39.4849 -0.545402 -40.3388 45.2263 27.0125 2.71235 25.0986 9.24066 TIMING: 46111000 CPU: 44324, 0.00892631/step Wall: 44324, 0.00892631/step, 9.64289 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46111000 1853.5830 10338.5303 6876.3834 79.6138 -67645.9132 -627.2731 0.0000 0.0000 21936.6609 -27188.4150 309.9980 -49125.0759 -27013.5615 309.8200 -402.4494 -365.4951 311963.0939 -13.6336 -14.3131 PRESSURE: 46111500 27.1119 267.839 74.1345 267.839 -225.483 -33.3818 74.1345 -33.3818 551.817 GPRESSURE: 46111500 3.94941 216.114 141.553 183.834 -11.6858 -47.0729 41.6733 -94.1973 434.79 PRESSAVG: 46111500 -33.0963 24.1927 5.03285 24.1927 24.5965 1.27609 5.03285 1.27609 6.24171 GPRESSAVG: 46111500 -33.0767 25.2189 6.38082 24.7886 24.9787 -0.187895 4.74234 -0.788785 6.49605 TIMING: 46111500 CPU: 44328.5, 0.00897929/step Wall: 44328.5, 0.00897929/step, 9.69888 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46111500 1825.9352 10301.1300 6906.9861 81.8642 -67743.3144 -503.7099 0.0000 0.0000 22163.1347 -26967.9742 313.1984 -49131.1089 -26790.9934 310.3383 117.8153 142.3513 312850.2317 -0.7527 -0.5340 PRESSURE: 46112000 419.99 -60.7934 -237.373 -60.7934 444.678 261.777 -237.373 261.777 287.934 GPRESSURE: 46112000 501.413 -242.533 -268.43 -80.0079 392.995 138.642 -7.54256 281.411 399.391 PRESSAVG: 46112000 -1.90645 13.8851 -35.2997 13.8851 10.7623 -33.2847 -35.2997 -33.2847 8.23138 GPRESSAVG: 46112000 -1.52593 14.59 -34.4626 12.5158 8.92657 -33.8465 -36.2398 -34.5495 7.05943 TIMING: 46112000 CPU: 44333, 0.0088999/step Wall: 44333, 0.0088999/step, 9.61189 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46112000 1827.7645 10458.7789 6946.2910 74.7162 -67689.3001 -423.0446 0.0000 0.0000 21916.0621 -26888.7321 309.7069 -48804.7942 -26714.5380 311.0727 384.2006 431.2662 311937.6685 5.6958 4.8200 PRESSURE: 46112500 -191.352 199.488 296.707 199.488 -319.367 -43.5715 296.707 -43.5715 397.829 GPRESSURE: 46112500 -139.608 297.411 261.255 -11.7495 -199.336 43.9518 307.391 210.473 308.713 PRESSAVG: 46112500 -88.1239 4.28006 -19.5101 4.28006 47.9014 -95.1234 -19.5101 -95.1234 16.9987 GPRESSAVG: 46112500 -89.9813 7.43254 -22.0909 4.99236 48.7834 -94.7948 -17.6374 -93.0197 18.046 TIMING: 46112500 CPU: 44337.4, 0.00888784/step Wall: 44337.4, 0.00888784/step, 9.59763 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46112500 1962.1060 10325.5567 6914.3192 86.1067 -67774.9982 -524.7826 0.0000 0.0000 22213.8809 -26797.8112 313.9156 -49011.6922 -26627.0574 312.1501 -37.6302 -10.0769 311308.7338 -7.7413 -7.7173 LDB: ============= START OF LOAD BALANCING ============== 44339.4 LDB: ============== END OF LOAD BALANCING =============== 44339.4 LDB: =============== DONE WITH MIGRATION ================ 44339.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44339.7 LDB: Largest compute 101 load 0.039139 is 13.0% of average load 0.301087 LDB: Average compute 0.011336 is 3.8% of average load 0.301087 LDB: TIME 44339.7 LOAD: AVG 0.301087 MAX 0.328995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44339.7 LOAD: AVG 0.301087 MAX 0.328995 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44339.7 LOAD: AVG 0.301087 MAX 0.319091 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44339.7 LDB: =============== DONE WITH MIGRATION ================ 44339.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46113000 6.48285 -178.394 -108.795 -178.394 -207.866 397.439 -108.795 397.439 163.493 GPRESSURE: 46113000 25.0831 -82.2222 -194.476 -323.087 22.3793 372.722 -48.2863 272.158 -39.4011 PRESSAVG: 46113000 -9.3936 21.3148 -20.8424 21.3148 87.7077 -25.3613 -20.8424 -25.3613 -16.2305 GPRESSAVG: 46113000 -8.13786 19.5934 -19.6331 21.0891 86.493 -25.9489 -20.8685 -24.9682 -16.8683 TIMING: 46113000 CPU: 44341.9, 0.00891252/step Wall: 44341.9, 0.00891252/step, 9.62305 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46113000 1863.0090 10374.2849 6933.3021 80.3812 -67630.1291 -604.4331 0.0000 0.0000 22094.7873 -26888.7977 312.2326 -48983.5850 -26712.0635 312.3875 -12.6300 2.6871 310666.2656 20.6945 20.4956 PRESSURE: 46113500 -424.784 -402.65 209.071 -402.65 -290.906 -371.223 209.071 -371.223 -232.78 GPRESSURE: 46113500 -210.558 -417.717 203.179 -363.688 -330.9 -389.458 65.9461 -373.431 -293.176 PRESSAVG: 46113500 -65.6488 -62.8347 -36.6826 -62.8347 95.4627 29.5438 -36.6826 29.5438 -36.7657 GPRESSAVG: 46113500 -67.868 -63.9973 -37.1797 -61.6214 97.1193 30.1816 -36.9118 26.5557 -36.1646 TIMING: 46113500 CPU: 44346.3, 0.00888021/step Wall: 44346.3, 0.00888021/step, 9.58692 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46113500 1924.8872 10318.6800 6897.1272 77.2245 -67783.8079 -533.8927 0.0000 0.0000 22103.7753 -26996.0065 312.3596 -49099.7818 -26828.1124 312.3454 -316.1564 -278.2113 311624.0069 -2.3173 -2.3044 PRESSURE: 46114000 -424.949 -342.343 -140.108 -342.343 153.198 16.4365 -140.108 16.4365 489.863 GPRESSURE: 46114000 -285.971 -296.562 -219.768 -248.304 97.1154 -48.0695 -250.355 2.743 486.707 PRESSAVG: 46114000 -53.6188 13.9841 -22.5263 13.9841 28.6572 5.63597 -22.5263 5.63597 -19.1995 GPRESSAVG: 46114000 -53.1905 13.9503 -21.8713 14.6858 29.9512 5.67825 -20.4982 6.9365 -19.0483 TIMING: 46114000 CPU: 44350.8, 0.00886147/step Wall: 44350.8, 0.00886147/step, 9.56547 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46114000 1906.2901 10403.4273 6829.5187 86.9625 -67577.3620 -578.4289 0.0000 0.0000 22060.1521 -26869.4401 311.7431 -48929.5922 -26699.3429 311.7723 72.7039 99.2838 311996.7203 -14.7204 -14.0959 LDB: ============= START OF LOAD BALANCING ============== 44353.6 LDB: ============== END OF LOAD BALANCING =============== 44353.6 LDB: =============== DONE WITH MIGRATION ================ 44353.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44353.9 LDB: Largest compute 280 load 0.037558 is 12.5% of average load 0.300169 LDB: Average compute 0.011354 is 3.8% of average load 0.300169 LDB: TIME 44353.9 LOAD: AVG 0.300169 MAX 0.32652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44353.9 LOAD: AVG 0.300169 MAX 0.32652 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44353.9 LOAD: AVG 0.300169 MAX 0.317373 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44354 LDB: =============== DONE WITH MIGRATION ================ 44354 Info: useSync: 1 useProxySync: 0 PRESSURE: 46114500 -403.752 -2.31553 251.87 -2.31553 -434.73 52.7653 251.87 52.7653 -314.845 GPRESSURE: 46114500 -511.75 -241.999 186.808 124.038 -272.096 91.8127 175.002 35.022 -301.13 PRESSAVG: 46114500 -46.6656 78.0041 -21.0459 78.0041 38.7453 0.930506 -21.0459 0.930506 23.5969 GPRESSAVG: 46114500 -46.4856 76.7429 -21.434 79.993 38.6399 1.43823 -21.2988 -1.83794 23.0334 TIMING: 46114500 CPU: 44355.2, 0.00891255/step Wall: 44355.2, 0.00891255/step, 9.61937 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46114500 1920.4207 10318.0254 6873.9973 87.9058 -67723.3659 -700.5422 0.0000 0.0000 22114.9306 -27108.6283 312.5173 -49223.5589 -26929.7733 311.4421 -384.4422 -361.6586 310397.3256 5.2255 5.0626 WRITING COORDINATES TO DCD FILE AT STEP 46115000 WRITING COORDINATES TO RESTART FILE AT STEP 46115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46115000 173.432 90.3989 -249.934 90.3989 412.769 -325.283 -249.934 -325.283 -353.575 GPRESSURE: 46115000 140.453 -25.217 -79.6446 -141.622 467.709 -266.407 -329.681 -382.362 -294.787 PRESSAVG: 46115000 -9.47047 41.4654 -45.8822 41.4654 61.0697 29.9028 -45.8822 29.9028 24.0954 GPRESSAVG: 46115000 -7.38165 44.0812 -44.727 39.0191 60.6807 30.1341 -45.5664 29.9664 23.7158 TIMING: 46115000 CPU: 44359.7, 0.00893175/step Wall: 44359.7, 0.00893175/step, 9.63885 hours remaining, 3762.855469 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: 46115000 1869.7882 10339.5011 6850.7574 85.2513 -67477.1685 -678.7371 0.0000 0.0000 21868.6329 -27141.9747 309.0367 -49010.6076 -26979.3050 310.3955 77.5421 104.4586 310893.4207 25.2315 25.6716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46115000 PRESSURE: 46115500 -332.189 80.0585 7.93213 80.0585 -198.266 372.445 7.93213 372.445 870.745 GPRESSURE: 46115500 -368.981 75.2602 33.7739 110.865 -116.68 289.859 -87.1078 310.43 908.908 PRESSAVG: 46115500 -65.9403 11.3782 -31.8443 11.3782 10.9775 36.8084 -31.8443 36.8084 11.7065 GPRESSAVG: 46115500 -67.912 11.7947 -30.8373 12.8695 10.9265 36.7327 -29.4883 37.2412 14.1608 TIMING: 46115500 CPU: 44364.1, 0.00889701/step Wall: 44364.1, 0.00889701/step, 9.60012 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46115500 1789.4763 10318.1630 6901.0027 85.0338 -67674.7739 -793.9545 0.0000 0.0000 21784.6282 -27590.4245 307.8496 -49375.0526 -27422.6299 309.5921 113.4299 141.0825 310943.5692 -14.4187 -14.2749 LDB: ============= START OF LOAD BALANCING ============== 44367.9 LDB: ============== END OF LOAD BALANCING =============== 44367.9 LDB: =============== DONE WITH MIGRATION ================ 44367.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44368.2 LDB: Largest compute 280 load 0.040161 is 13.3% of average load 0.301750 LDB: Average compute 0.011379 is 3.8% of average load 0.301750 LDB: TIME 44368.2 LOAD: AVG 0.30175 MAX 0.32466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44368.2 LOAD: AVG 0.30175 MAX 0.32466 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44368.2 LOAD: AVG 0.30175 MAX 0.3193 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44368.2 LDB: =============== DONE WITH MIGRATION ================ 44368.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46116000 -930.355 -76.6288 85.8717 -76.6288 0.567002 251.699 85.8717 251.699 -429.976 GPRESSURE: 46116000 -829.137 -135.34 22.6727 -153.45 12.1731 365.904 167.411 250.084 -448.861 PRESSAVG: 46116000 -85.6842 2.70345 -48.0648 2.70345 107.762 40.2302 -48.0648 40.2302 -14.4982 GPRESSAVG: 46116000 -85.2909 2.89465 -50.7002 2.4405 105.856 39.247 -50.2607 41.044 -13.6416 TIMING: 46116000 CPU: 44368.6, 0.00894687/step Wall: 44368.6, 0.00894687/step, 9.65268 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46116000 1855.9913 10331.8830 6879.7680 83.5581 -67655.1835 -620.5847 0.0000 0.0000 21837.0103 -27287.5575 308.5898 -49124.5678 -27116.5319 308.8683 -453.2544 -421.9414 310855.6710 2.5264 2.3080 PRESSURE: 46116500 -377.436 172.643 255.498 172.643 -397.37 1.55744 255.498 1.55744 307.129 GPRESSURE: 46116500 -378.395 33.3902 206.909 255.195 -261.881 65.7529 34.9953 -202.564 219.06 PRESSAVG: 46116500 -49.5336 -29.6582 29.1024 -29.6582 143.31 75.7169 29.1024 75.7169 17.7466 GPRESSAVG: 46116500 -48.4899 -28.6536 29.2987 -30.6058 144.635 75.401 29.674 75.1418 16.99 TIMING: 46116500 CPU: 44373, 0.00887869/step Wall: 44373, 0.00887869/step, 9.57789 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46116500 1831.7020 10399.7385 6861.8536 76.1663 -67654.3340 -561.2951 0.0000 0.0000 21967.2539 -27078.9148 310.4304 -49046.1687 -26908.0556 310.0604 -155.8922 -140.4055 310532.6749 37.1744 37.7118 PRESSURE: 46117000 357.285 -242.545 -325.031 -242.545 -87.9029 -126.381 -325.031 -126.381 -215.806 GPRESSURE: 46117000 408.975 -280.134 -107.93 -311.346 124.644 -221.835 -381.492 -241.973 -392.618 PRESSAVG: 46117000 -70.5942 -21.9476 -15.079 -21.9476 37.9056 -11.5532 -15.079 -11.5532 -25.5954 GPRESSAVG: 46117000 -72.3295 -20.9007 -15.535 -21.7549 38.1044 -10.5568 -15.271 -10.9268 -23.7618 TIMING: 46117000 CPU: 44377.5, 0.00890812/step Wall: 44377.5, 0.00890812/step, 9.6084 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46117000 1871.0519 10342.8151 6904.2056 83.7400 -67839.1387 -565.9276 0.0000 0.0000 21923.2989 -27279.9547 309.8092 -49203.2536 -27107.8279 309.8591 17.8586 47.0004 310438.6850 -19.4280 -19.3289 LDB: ============= START OF LOAD BALANCING ============== 44382.1 LDB: ============== END OF LOAD BALANCING =============== 44382.1 LDB: =============== DONE WITH MIGRATION ================ 44382.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44382.5 LDB: Largest compute 2597 load 0.038042 is 12.5% of average load 0.303208 LDB: Average compute 0.011432 is 3.8% of average load 0.303208 LDB: TIME 44382.5 LOAD: AVG 0.303208 MAX 0.329439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44382.5 LOAD: AVG 0.303208 MAX 0.329439 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44382.5 LOAD: AVG 0.303208 MAX 0.320635 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44382.5 LDB: =============== DONE WITH MIGRATION ================ 44382.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46117500 -34.2044 -24.8603 215.805 -24.8603 -172.538 48.2866 215.805 48.2866 489.73 GPRESSURE: 46117500 -5.38734 35.0096 157.12 23.4204 -6.44225 46.3153 424.782 223.985 435.982 PRESSAVG: 46117500 -18.3528 2.2978 -54.9632 2.2978 7.10586 -16.981 -54.9632 -16.981 5.71047 GPRESSAVG: 46117500 -17.3589 3.93495 -53.3692 2.88873 7.50736 -16.5837 -55.9378 -16.387 6.60357 TIMING: 46117500 CPU: 44382, 0.00895411/step Wall: 44382, 0.00895411/step, 9.65676 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46117500 1848.8483 10288.1214 6904.3615 80.0498 -67688.4844 -662.9564 0.0000 0.0000 21893.2691 -27336.7907 309.3848 -49230.0598 -27162.6250 309.8292 94.3292 141.3842 309530.3363 -1.8455 -1.0827 PRESSURE: 46118000 -306.051 99.8589 -132.209 99.8589 -551.317 -353.52 -132.209 -353.52 300.505 GPRESSURE: 46118000 -303.288 185.799 -117.042 20.2859 -451.796 -296.508 -103.009 -318.556 230.892 PRESSAVG: 46118000 -93.4223 -19.5916 -76.3698 -19.5916 75.0049 -3.75827 -76.3698 -3.75827 -21.6079 GPRESSAVG: 46118000 -92.0554 -20.4004 -77.7118 -19.8813 76.3781 -2.53074 -76.2654 -2.90103 -22.1861 TIMING: 46118000 CPU: 44386.4, 0.00894594/step Wall: 44386.4, 0.00894594/step, 9.6467 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46118000 1895.5278 10335.6107 6918.6365 84.2142 -67712.6059 -705.9115 0.0000 0.0000 22104.7621 -27079.7661 312.3736 -49184.5282 -26904.8699 309.5569 -185.6212 -174.7306 311594.9140 -13.3418 -12.6212 PRESSURE: 46118500 363.646 -106.489 -422.992 -106.489 -212.421 -26.1499 -422.992 -26.1499 273.979 GPRESSURE: 46118500 424.993 -5.26154 -137.389 -59.6748 -95.2218 -70.9001 -257.682 -168.923 129.102 PRESSAVG: 46118500 -59.096 -7.49821 0.0604666 -7.49821 66.5068 -0.41902 0.0604667 -0.41902 1.43153 GPRESSAVG: 46118500 -60.2313 -6.44557 1.13301 -7.87678 65.9211 -0.673656 -1.60893 0.771416 2.12862 TIMING: 46118500 CPU: 44390.9, 0.00894871/step Wall: 44390.9, 0.00894871/step, 9.64845 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46118500 1857.1316 10311.1721 6891.1747 72.2175 -67754.1787 -748.4868 0.0000 0.0000 21892.9401 -27478.0297 309.3802 -49370.9698 -27301.1682 310.5455 141.7348 152.9580 308915.4697 2.9474 2.6061 LDB: ============= START OF LOAD BALANCING ============== 44396.4 LDB: ============== END OF LOAD BALANCING =============== 44396.4 LDB: =============== DONE WITH MIGRATION ================ 44396.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44396.8 LDB: Largest compute 280 load 0.040120 is 13.3% of average load 0.302346 LDB: Average compute 0.011408 is 3.8% of average load 0.302346 LDB: TIME 44396.8 LOAD: AVG 0.302346 MAX 0.331464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44396.8 LOAD: AVG 0.302346 MAX 0.331464 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44396.8 LOAD: AVG 0.302346 MAX 0.319703 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44396.8 LDB: =============== DONE WITH MIGRATION ================ 44396.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46119000 547.555 14.8838 141.615 14.8838 35.3413 277.349 141.615 277.349 576.77 GPRESSURE: 46119000 420.711 -65.4642 273.288 -15.1156 209.065 210.616 -3.34693 369.879 557.261 PRESSAVG: 46119000 -98.0441 1.2736 0.938236 1.2736 103.918 70.978 0.938236 70.978 -14.1476 GPRESSAVG: 46119000 -97.7964 1.85791 0.0428646 2.28978 103.255 69.3524 2.31609 72.5576 -15.3742 TIMING: 46119000 CPU: 44395.4, 0.00897854/step Wall: 44395.4, 0.00897854/step, 9.67936 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46119000 1811.0899 10444.7167 6976.2668 82.3547 -68040.1485 -462.9207 0.0000 0.0000 22107.5798 -27081.0613 312.4134 -49188.6411 -26909.8187 311.1648 386.5553 395.6789 309027.2723 -2.7579 -3.3052 PRESSURE: 46119500 -631.761 151.489 413.866 151.489 -519.628 9.72418 413.866 9.72418 -999.808 GPRESSURE: 46119500 -543.831 172.874 164.776 -16.7582 -633.507 49.7907 387.727 91.0915 -946.533 PRESSAVG: 46119500 -7.90936 47.8994 -40.1965 47.8994 70.1188 -78.5231 -40.1965 -78.5231 -13.3555 GPRESSAVG: 46119500 -9.33193 48.6853 -42.0503 46.4988 67.4815 -78.6971 -39.2928 -78.1769 -11.7307 TIMING: 46119500 CPU: 44399.9, 0.00893157/step Wall: 44399.9, 0.00893157/step, 9.62749 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46119500 1897.9777 10414.8045 6935.0193 94.3289 -67870.7908 -755.3503 0.0000 0.0000 21870.0017 -27414.0089 309.0560 -49284.0106 -27242.5541 310.4715 -717.0656 -707.9568 309952.9088 16.2847 15.4730 WRITING COORDINATES TO DCD FILE AT STEP 46120000 WRITING COORDINATES TO RESTART FILE AT STEP 46120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46120000 -342.325 291.842 -97.015 291.842 556.418 -425.021 -97.015 -425.021 -624.23 GPRESSURE: 46120000 -178.232 28.1967 -93.4946 258.008 524.947 -140.46 -72.1079 -299.956 -689.597 PRESSAVG: 46120000 8.62793 -8.06246 -44.9776 -8.06246 50.2585 17.7369 -44.9776 17.7369 4.86814 GPRESSAVG: 46120000 7.87082 -7.98087 -45.5681 -7.91791 50.3988 18.4298 -43.5077 18.2364 3.95699 TIMING: 46120000 CPU: 44404.3, 0.008942/step Wall: 44404.3, 0.008942/step, 9.63749 hours remaining, 3762.855469 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: 46120000 1907.0619 10549.5737 6898.4065 78.8104 -67932.6048 -562.8021 0.0000 0.0000 21973.0076 -27088.5469 310.5117 -49061.5545 -26923.4396 310.3211 -136.7124 -114.2937 310990.3755 21.2515 20.7422 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46120000 PRESSURE: 46120500 -889.549 71.212 246.563 71.212 -450.104 506.615 246.563 506.615 386.594 GPRESSURE: 46120500 -781.148 43.1707 157.705 274.286 -330.282 329.99 313.567 536.101 249.772 PRESSAVG: 46120500 -50.0487 7.82353 -60.7194 7.82353 55.2376 63.4831 -60.7194 63.4831 16.6421 GPRESSAVG: 46120500 -48.1486 9.60513 -60.8218 9.78208 55.863 62.6032 -61.0859 62.3029 15.2719 TIMING: 46120500 CPU: 44408.8, 0.00891053/step Wall: 44408.8, 0.00891053/step, 9.60234 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46120500 1908.5222 10376.6422 6891.5598 88.9467 -67713.7130 -624.9597 0.0000 0.0000 21886.6975 -27186.3044 309.2920 -49073.0019 -27014.5799 310.0480 -317.6866 -287.2195 311065.8664 7.2770 7.6621 LDB: ============= START OF LOAD BALANCING ============== 44410.7 LDB: ============== END OF LOAD BALANCING =============== 44410.7 LDB: =============== DONE WITH MIGRATION ================ 44410.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44411.1 LDB: Largest compute 136 load 0.037771 is 12.5% of average load 0.301736 LDB: Average compute 0.011378 is 3.8% of average load 0.301736 LDB: TIME 44411.1 LOAD: AVG 0.301736 MAX 0.323926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44411.1 LOAD: AVG 0.301736 MAX 0.323926 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44411.1 LOAD: AVG 0.301736 MAX 0.319504 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44411.1 LDB: =============== DONE WITH MIGRATION ================ 44411.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46121000 86.3554 133.911 -214.054 133.911 283.861 -486.681 -214.054 -486.681 -428.434 GPRESSURE: 46121000 125.637 173.429 -168.063 -224.608 101.794 -503.133 -188.547 -322.858 -194.866 PRESSAVG: 46121000 -56.0424 31.3196 -35.1235 31.3196 18.5406 -16.321 -35.1235 -16.321 23.4442 GPRESSAVG: 46121000 -55.0913 31.5193 -33.6223 32.2109 19.057 -15.4993 -33.5078 -15.4684 23.9455 TIMING: 46121000 CPU: 44413.3, 0.00899004/step Wall: 44413.3, 0.00899004/step, 9.68677 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46121000 1883.5630 10457.9808 6887.0823 80.9830 -67977.3642 -633.1370 0.0000 0.0000 21896.1559 -27404.7362 309.4256 -49300.8921 -27233.1881 309.5090 -19.4058 10.8548 309894.8034 -4.6859 -4.0296 PRESSURE: 46121500 -18.3381 -408.075 -583.413 -408.075 -478.161 -373.276 -583.413 -373.276 122.084 GPRESSURE: 46121500 -24.7295 -484.424 -678.197 8.50914 -416.396 -333.226 -444.893 -267.622 127.759 PRESSAVG: 46121500 -29.0014 56.5822 -62.6829 56.5822 36.8083 -77.5567 -62.6829 -77.5567 -2.04726 GPRESSAVG: 46121500 -29.9851 54.9016 -62.5405 58.3732 36.9128 -79.2196 -62.8969 -76.8012 -2.48763 TIMING: 46121500 CPU: 44417.8, 0.00902989/step Wall: 44417.8, 0.00902989/step, 9.72845 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46121500 1829.6546 10494.0500 6859.7183 75.8442 -67752.4702 -627.9928 0.0000 0.0000 21655.4491 -27465.7468 306.0241 -49121.1959 -27292.2610 309.8137 -124.8052 -104.4556 310766.9955 1.9199 1.4800 PRESSURE: 46122000 -424.838 146.947 -71.8209 146.947 -23.1857 -19.2302 -71.8209 -19.2302 -302.194 GPRESSURE: 46122000 -409.108 5.71454 -16.3394 47.5211 212.611 -20.2449 -6.79512 61.3261 -421.847 PRESSAVG: 46122000 -35.4062 35.5279 -34.7804 35.5279 72.6994 -28.908 -34.7804 -28.908 12.325 GPRESSAVG: 46122000 -34.2901 37.154 -34.1551 33.5981 73.284 -27.8591 -36.8491 -27.858 10.9175 TIMING: 46122000 CPU: 44422.3, 0.00896849/step Wall: 44422.3, 0.00896849/step, 9.66106 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46122000 1864.3569 10173.9487 6919.1049 91.5679 -67674.6059 -620.4244 0.0000 0.0000 21992.9851 -27253.0668 310.7940 -49246.0519 -27081.1932 310.2654 -250.0727 -206.1145 311339.1938 16.5394 16.6371 LDB: ============= START OF LOAD BALANCING ============== 44425.1 LDB: ============== END OF LOAD BALANCING =============== 44425.1 LDB: =============== DONE WITH MIGRATION ================ 44425.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44425.5 LDB: Largest compute 280 load 0.038236 is 12.6% of average load 0.303063 LDB: Average compute 0.011397 is 3.8% of average load 0.303063 LDB: TIME 44425.5 LOAD: AVG 0.303063 MAX 0.33371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44425.5 LOAD: AVG 0.303063 MAX 0.33371 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44425.5 LOAD: AVG 0.303063 MAX 0.320657 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44425.5 LDB: =============== DONE WITH MIGRATION ================ 44425.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46122500 24.0639 102.485 72.1425 102.485 210.907 -4.57003 72.1425 -4.57003 -63.7384 GPRESSURE: 46122500 -41.4171 237.385 140.926 129.454 324.247 -105.434 179.093 -66.3313 -63.7367 PRESSAVG: 46122500 -85.7758 3.33137 71.5618 3.33137 122.379 -32.3442 71.5618 -32.3442 -20.6904 GPRESSAVG: 46122500 -86.0814 1.60701 69.6071 2.35649 123.148 -32.3599 72.4155 -32.6455 -18.9808 TIMING: 46122500 CPU: 44426.8, 0.00903905/step Wall: 44426.8, 0.00903905/step, 9.73581 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46122500 1858.2491 10284.0679 6888.6134 83.4549 -67841.0722 -464.9759 0.0000 0.0000 21992.7836 -27198.8791 310.7911 -49191.6627 -27034.1763 310.1502 57.0776 73.0309 310534.8793 5.3043 6.0285 PRESSURE: 46123000 -226.372 -122.144 180.727 -122.144 -355.522 20.7244 180.727 20.7244 188.633 GPRESSURE: 46123000 -283.691 -48.9563 329.172 -151.522 -318.656 -174.717 188.447 117.208 268.528 PRESSAVG: 46123000 -137.919 -23.0245 41.58 -23.0245 116.506 -37.5992 41.58 -37.5992 26.2996 GPRESSAVG: 46123000 -139.261 -25.1899 39.516 -22.4603 116.509 -39.311 42.6386 -37.8533 26.7864 TIMING: 46123000 CPU: 44431.3, 0.00895632/step Wall: 44431.3, 0.00895632/step, 9.64546 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46123000 1887.1813 10360.4625 6897.1621 77.5079 -67874.9097 -555.2385 0.0000 0.0000 22013.3592 -27194.4752 311.0819 -49207.8344 -27018.7990 310.5720 -131.0870 -111.2729 311721.3334 1.6287 1.3447 PRESSURE: 46123500 -100.285 31.077 -335.943 31.077 -287.217 133.292 -335.943 133.292 -410.675 GPRESSURE: 46123500 -130.034 67.5522 -292.806 124.516 -130.838 220.424 -330.801 49.8549 -525.43 PRESSAVG: 46123500 -59.4348 6.56181 -2.62064 6.56181 71.8949 -50.3411 -2.62064 -50.3411 -22.7221 GPRESSAVG: 46123500 -60.024 6.38648 -0.686502 6.47558 70.5303 -48.851 -3.34615 -51.0091 -24.8672 TIMING: 46123500 CPU: 44435.8, 0.00896473/step Wall: 44435.8, 0.00896473/step, 9.65327 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46123500 1866.2831 10468.0159 6876.6665 84.2635 -67765.0276 -527.1315 0.0000 0.0000 21852.2789 -27144.6511 308.8056 -48996.9300 -26974.1791 310.3421 -266.0588 -262.1004 312284.5007 -3.4206 -4.7870 LDB: ============= START OF LOAD BALANCING ============== 44439.5 LDB: ============== END OF LOAD BALANCING =============== 44439.5 LDB: =============== DONE WITH MIGRATION ================ 44439.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44439.9 LDB: Largest compute 280 load 0.039628 is 13.2% of average load 0.300251 LDB: Average compute 0.011336 is 3.8% of average load 0.300251 LDB: TIME 44439.9 LOAD: AVG 0.300251 MAX 0.332468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44439.9 LOAD: AVG 0.300251 MAX 0.332468 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44439.9 LOAD: AVG 0.300251 MAX 0.318197 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44439.9 LDB: =============== DONE WITH MIGRATION ================ 44439.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46124000 -466.249 39.872 138.813 39.872 -662.933 -305.917 138.813 -305.917 188.932 GPRESSURE: 46124000 -483.428 74.2096 157.618 42.866 -544.135 -361.508 44.1087 -264.328 157.281 PRESSAVG: 46124000 -55.6655 -49.2826 -3.07441 -49.2826 56.5209 -43.0782 -3.07441 -43.0782 5.63218 GPRESSAVG: 46124000 -55.9649 -47.6082 -0.829617 -46.4509 54.3459 -41.5928 -1.51314 -43.1407 6.09158 TIMING: 46124000 CPU: 44440.2, 0.00895076/step Wall: 44440.2, 0.00895076/step, 9.63699 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46124000 1891.9219 10239.1742 6847.7144 85.3491 -67445.9438 -767.4579 0.0000 0.0000 22055.2284 -27094.0137 311.6736 -49149.2421 -26917.6274 310.7026 -313.4167 -290.0941 312255.7365 2.1625 1.4908 PRESSURE: 46124500 -101.956 -453.44 576.635 -453.44 229.853 -63.0456 576.635 -63.0456 1111.17 GPRESSURE: 46124500 21.9521 -499.892 460.548 -313.133 173.313 -62.5248 348.046 -210.08 1043.74 PRESSAVG: 46124500 -52.7928 -0.582783 57.661 -0.582783 87.6333 -103.444 57.661 -103.444 3.64716 GPRESSAVG: 46124500 -52.283 0.01403 56.6719 -3.34541 89.3151 -103.686 56.8207 -104.129 2.18936 TIMING: 46124500 CPU: 44444.7, 0.00897373/step Wall: 44444.7, 0.00897373/step, 9.66047 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46124500 1837.4858 10302.8690 6816.1639 79.3317 -67979.3663 -432.5317 0.0000 0.0000 22134.8288 -27241.2188 312.7984 -49376.0476 -27066.3542 309.5693 413.0225 413.0024 310688.9822 12.8292 13.0738 WRITING COORDINATES TO DCD FILE AT STEP 46125000 WRITING COORDINATES TO RESTART FILE AT STEP 46125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46125000 215.434 230.536 232.406 230.536 143.695 75.5707 232.406 75.5707 205.385 GPRESSURE: 46125000 178.059 -43.0597 330.433 24.3308 161.006 116.247 78.9227 63.1492 213.693 PRESSAVG: 46125000 -77.2305 -48.3911 15.5363 -48.3911 87.5903 12.3114 15.5363 12.3114 3.67197 GPRESSAVG: 46125000 -79.0924 -50.763 16.7998 -48.0658 86.1909 14.7912 15.0326 13.9283 5.08238 TIMING: 46125000 CPU: 44449.2, 0.00888049/step Wall: 44449.2, 0.00888049/step, 9.55886 hours remaining, 3762.855469 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: 46125000 1885.5413 10339.8225 6882.6560 84.5664 -68007.7898 -553.3388 0.0000 0.0000 21975.9348 -27392.6076 310.5530 -49368.5424 -27228.1778 309.4416 188.1710 184.2524 310366.0175 4.6773 4.0603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46125000 LDB: ============= START OF LOAD BALANCING ============== 44453.8 LDB: ============== END OF LOAD BALANCING =============== 44453.8 LDB: =============== DONE WITH MIGRATION ================ 44453.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44454.1 LDB: Largest compute 136 load 0.037157 is 12.4% of average load 0.299891 LDB: Average compute 0.011318 is 3.8% of average load 0.299891 LDB: TIME 44454.1 LOAD: AVG 0.299891 MAX 0.324654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44454.2 LOAD: AVG 0.299891 MAX 0.324654 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44454.2 LOAD: AVG 0.299891 MAX 0.317215 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44454.2 LDB: =============== DONE WITH MIGRATION ================ 44454.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46125500 67.1025 429.525 427.207 429.525 -131.575 -171.207 427.207 -171.207 36.7262 GPRESSURE: 46125500 55.1038 130.16 441.911 348.22 -122.79 -199.224 427.016 -117.079 6.8981 PRESSAVG: 46125500 -83.7551 -49.4444 24.6669 -49.4444 36.8549 -30.0092 24.6669 -30.0092 -23.2734 GPRESSAVG: 46125500 -83.6139 -48.8563 26.0865 -50.5829 35.9469 -30.0586 23.8976 -30.2085 -22.6965 TIMING: 46125500 CPU: 44453.6, 0.0089375/step Wall: 44453.6, 0.0089375/step, 9.61898 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46125500 1850.2710 10434.7756 6927.0795 78.7281 -67592.8046 -623.3343 0.0000 0.0000 21985.7573 -26939.5273 310.6918 -48925.2847 -26761.9601 309.6169 -9.2488 -20.2626 312028.1010 -23.3912 -23.4545 PRESSURE: 46126000 472.792 331.21 47.9735 331.21 545.785 108.902 47.9735 108.902 -57.6302 GPRESSURE: 46126000 509.101 296.768 -36.962 286.184 577.656 56.6584 99.6389 22.0341 -52.2411 PRESSAVG: 46126000 10.2124 12.3203 -13.6236 12.3203 -5.48194 -73.9724 -13.6236 -73.9724 -22.4964 GPRESSAVG: 46126000 10.6675 11.5669 -13.1379 10.8653 -5.42859 -74.2472 -11.1334 -74.0653 -23.3704 TIMING: 46126000 CPU: 44458.1, 0.0089958/step Wall: 44458.1, 0.0089958/step, 9.68048 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46126000 1920.3779 10364.9703 6877.0161 86.8668 -67817.7298 -391.3373 0.0000 0.0000 21977.1034 -26982.7326 310.5695 -48959.8360 -26809.4041 310.6000 320.3155 344.8387 311715.0054 -5.9220 -6.0439 PRESSURE: 46126500 -741.71 246.22 -54.3317 246.22 75.2037 444.9 -54.3317 444.9 195.98 GPRESSURE: 46126500 -601.978 162.812 -160.834 26.8261 24.1389 388.913 -24.6749 252.285 210.463 PRESSAVG: 46126500 -18.6309 36.5017 -43.5465 36.5017 -30.4397 -27.5544 -43.5465 -27.5544 -25.055 GPRESSAVG: 46126500 -16.9774 37.7192 -43.9895 33.8532 -29.8642 -27.0261 -42.7302 -29.0055 -24.4281 TIMING: 46126500 CPU: 44462.6, 0.00893889/step Wall: 44462.6, 0.00893888/step, 9.61799 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46126500 1845.6754 10214.0701 6838.7252 88.0739 -67850.4994 -472.3152 0.0000 0.0000 21948.7678 -27387.5022 310.1691 -49336.2700 -27216.6125 309.9187 -156.8421 -122.4586 312736.4426 -24.7085 -23.7566 LDB: ============= START OF LOAD BALANCING ============== 44468.1 LDB: ============== END OF LOAD BALANCING =============== 44468.1 LDB: =============== DONE WITH MIGRATION ================ 44468.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44468.5 LDB: Largest compute 118 load 0.036597 is 12.2% of average load 0.299193 LDB: Average compute 0.011306 is 3.8% of average load 0.299193 LDB: TIME 44468.5 LOAD: AVG 0.299193 MAX 0.326332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44468.5 LOAD: AVG 0.299193 MAX 0.326332 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44468.5 LOAD: AVG 0.299193 MAX 0.316792 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44468.5 LDB: =============== DONE WITH MIGRATION ================ 44468.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46127000 219.848 -52.6128 -103.388 -52.6128 522.061 178.668 -103.388 178.668 224.496 GPRESSURE: 46127000 288.14 59.3472 -177.839 -66.3808 571.871 287.575 -203.4 172.252 155.297 PRESSAVG: 46127000 -17.2332 4.86193 -3.25364 4.86193 61.6909 14.7965 -3.25364 14.7965 -19.728 GPRESSAVG: 46127000 -18.1949 4.78097 -7.45378 8.13374 62.2551 14.0299 -3.56431 17.0077 -19.1727 TIMING: 46127000 CPU: 44467.1, 0.00898984/step Wall: 44467.1, 0.00898984/step, 9.67157 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46127000 1885.5325 10379.0007 6869.3889 89.8404 -67778.4128 -545.4327 0.0000 0.0000 21975.7369 -27124.3460 310.5502 -49100.0829 -26949.9872 309.8424 322.1351 338.4360 311342.8146 8.2432 8.2958 PRESSURE: 46127500 -410.662 -393.1 -188.38 -393.1 -276.578 298.708 -188.38 298.708 -231.089 GPRESSURE: 46127500 -393.089 -376.49 -217.346 -353.077 -307.037 248.478 -299.748 401.834 -192.88 PRESSAVG: 46127500 -0.166265 18.2481 1.34694 18.2481 55.7178 8.65593 1.34694 8.65593 8.03895 GPRESSAVG: 46127500 -1.62671 16.18 3.00332 16.3699 56.118 9.10379 1.73188 7.67996 8.41674 TIMING: 46127500 CPU: 44471.6, 0.00900737/step Wall: 44471.6, 0.00900737/step, 9.68918 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46127500 1878.3210 10411.4150 6884.5599 80.8119 -67644.6166 -803.6377 0.0000 0.0000 22072.6154 -27120.5310 311.9193 -49193.1464 -26943.5140 310.9774 -306.1099 -297.6689 311392.9561 21.1968 20.9694 PRESSURE: 46128000 -106.257 32.7547 -23.9013 32.7547 766.816 119.467 -23.9013 119.467 -635.382 GPRESSURE: 46128000 4.24904 -42.6331 31.8656 -120.529 550.343 247.936 -78.8687 -88.0649 -526.986 PRESSAVG: 46128000 65.1879 -9.56444 -19.4554 -9.56444 -9.2036 43.6347 -19.4554 43.6347 16.7172 GPRESSAVG: 46128000 66.0932 -9.83511 -20.9926 -9.4015 -9.58089 45.5384 -20.3529 44.4112 16.5207 TIMING: 46128000 CPU: 44476.1, 0.00892041/step Wall: 44476.1, 0.00892041/step, 9.5944 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46128000 1930.4288 10331.2232 6906.4733 80.6628 -67817.2571 -599.1323 0.0000 0.0000 22113.8987 -27053.7026 312.5027 -49167.6013 -26866.3062 311.0215 8.3922 9.2020 311160.1256 24.2338 24.3443 PRESSURE: 46128500 389.579 187.427 -53.8285 187.427 714.491 -435.952 -53.8285 -435.952 193.961 GPRESSURE: 46128500 285.157 283.121 -13.8631 344.283 657.509 -556.216 112.219 -294.163 395.257 PRESSAVG: 46128500 -5.6827 -39.5328 49.9907 -39.5328 -1.03369 -16.0307 49.9907 -16.0307 22.5081 GPRESSAVG: 46128500 -4.2483 -39.4928 49.3716 -38.8088 -2.03147 -15.9557 48.4381 -18.4423 23.637 TIMING: 46128500 CPU: 44480.5, 0.00890467/step Wall: 44480.5, 0.00890466/step, 9.57622 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46128500 1889.5904 10462.1466 6858.8133 81.6676 -67629.2781 -617.4153 0.0000 0.0000 22128.2692 -26826.2062 312.7057 -48954.4754 -26654.2192 310.9041 432.6769 445.9745 310579.0059 5.2639 5.7857 LDB: ============= START OF LOAD BALANCING ============== 44482.5 LDB: ============== END OF LOAD BALANCING =============== 44482.5 LDB: =============== DONE WITH MIGRATION ================ 44482.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44482.8 LDB: Largest compute 280 load 0.037589 is 12.5% of average load 0.301604 LDB: Average compute 0.011385 is 3.8% of average load 0.301604 LDB: TIME 44482.8 LOAD: AVG 0.301604 MAX 0.324981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44482.8 LOAD: AVG 0.301604 MAX 0.324981 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44482.8 LOAD: AVG 0.301604 MAX 0.318261 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44482.8 LDB: =============== DONE WITH MIGRATION ================ 44482.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46129000 -17.9671 -84.2628 -122.969 -84.2628 51.7655 -152.031 -122.969 -152.031 -591.541 GPRESSURE: 46129000 14.5912 131.085 28.8255 -330.362 18.8083 -186.947 -45.4097 -115.755 -521.477 PRESSAVG: 46129000 -12.3866 -64.6793 -13.1035 -64.6793 -4.60316 -28.4188 -13.1035 -28.4188 -13.3024 GPRESSAVG: 46129000 -13.107 -66.7645 -12.899 -66.599 -5.82133 -29.2217 -13.9092 -29.2234 -10.6365 TIMING: 46129000 CPU: 44485, 0.00892977/step Wall: 44485, 0.00892977/step, 9.60199 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46129000 1861.2784 10339.9283 6932.7706 79.2344 -67540.2542 -739.7016 0.0000 0.0000 22213.8171 -26852.9269 313.9147 -49066.7440 -26678.0344 312.2772 -185.9142 -162.6926 310773.9824 -10.0974 -9.8549 PRESSURE: 46129500 -68.5846 234.056 -59.0376 234.056 481.558 -128 -59.0376 -128 95.8474 GPRESSURE: 46129500 -100.736 65.1352 -165.475 145.838 574.702 -47.3403 -13.8559 104.504 165.372 PRESSAVG: 46129500 -40.0777 -23.4247 -11.1963 -23.4247 54.4606 67.8893 -11.1963 67.8893 -28.0453 GPRESSAVG: 46129500 -38.6279 -22.8996 -12.9565 -22.7718 54.3698 68.5057 -12.2283 69.6649 -29.0036 TIMING: 46129500 CPU: 44489.4, 0.00891959/step Wall: 44489.4, 0.00891959/step, 9.58979 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46129500 1863.2840 10318.8603 6869.6989 73.5247 -67580.0943 -662.5965 0.0000 0.0000 22139.0014 -26978.3214 312.8574 -49117.3228 -26812.5487 311.7537 169.6070 213.1129 310701.2564 -4.5541 -4.4206 WRITING COORDINATES TO DCD FILE AT STEP 46130000 WRITING COORDINATES TO RESTART FILE AT STEP 46130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46130000 396.741 -214.885 178.481 -214.885 -22.61 -146.655 178.481 -146.655 71.3835 GPRESSURE: 46130000 347.571 -180.615 176.392 -54.3601 148.242 -71.0529 267.042 -247.315 20.1148 PRESSAVG: 46130000 -15.6318 -4.00292 -13.2463 -4.00292 25.3126 17.5063 -13.2463 17.5063 -9.51746 GPRESSAVG: 46130000 -15.3867 -2.75724 -13.1162 -3.92087 26.0607 17.3852 -13.1439 16.5085 -8.02689 TIMING: 46130000 CPU: 44493.9, 0.00888723/step Wall: 44493.9, 0.00888723/step, 9.55377 hours remaining, 3762.855469 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: 46130000 1825.7545 10404.3784 6866.4777 76.1841 -67592.8352 -623.1652 0.0000 0.0000 22006.3891 -27036.8165 310.9834 -49043.2057 -26866.5886 310.9189 148.5047 171.9760 312332.0918 0.0544 0.8824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46130000 LDB: ============= START OF LOAD BALANCING ============== 44496.7 LDB: ============== END OF LOAD BALANCING =============== 44496.7 LDB: =============== DONE WITH MIGRATION ================ 44496.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44497.1 LDB: Largest compute 280 load 0.036424 is 12.1% of average load 0.300784 LDB: Average compute 0.011386 is 3.8% of average load 0.300784 LDB: TIME 44497.1 LOAD: AVG 0.300784 MAX 0.326219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44497.1 LOAD: AVG 0.300784 MAX 0.326219 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44497.1 LOAD: AVG 0.300784 MAX 0.318798 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44497.1 LDB: =============== DONE WITH MIGRATION ================ 44497.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46130500 -520.852 34.4049 129.578 34.4049 -169.62 260.716 129.578 260.716 235.137 GPRESSURE: 46130500 -531.313 64.0473 92.7576 -3.81503 -62.0176 343.048 189.38 129.293 199.865 PRESSAVG: 46130500 -44.844 4.64268 4.35735 4.64268 93.9296 13.9746 4.35735 13.9746 16.657 GPRESSAVG: 46130500 -44.9523 1.97733 2.5981 7.23058 96.0561 12.116 4.57622 12.7931 17.3491 TIMING: 46130500 CPU: 44498.4, 0.00893431/step Wall: 44498.4, 0.00893431/step, 9.60314 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46130500 1851.7399 10389.6306 6885.8483 86.9162 -67516.5246 -920.7113 0.0000 0.0000 21957.8694 -27265.2314 310.2977 -49223.1008 -27098.3905 310.9628 -151.7784 -131.1552 310924.0642 21.9142 22.8176 PRESSURE: 46131000 -261.848 328.516 -168.598 328.516 483.742 -170.298 -168.598 -170.298 -260.757 GPRESSURE: 46131000 -129.028 323.909 -236.218 71.6515 455.438 -77.3825 22.0171 -237.532 -338.11 PRESSAVG: 46131000 -58.3692 -49.6545 7.38265 -49.6545 -16.3673 -1.85096 7.38265 -1.85096 -26.7506 GPRESSAVG: 46131000 -57.2454 -49.7619 7.18664 -50.6623 -13.84 -1.52701 8.9561 -1.23512 -25.2016 TIMING: 46131000 CPU: 44502.8, 0.00889232/step Wall: 44502.8, 0.00889232/step, 9.55677 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46131000 1918.0547 10339.7910 6876.5290 81.8640 -68117.3225 -324.6559 0.0000 0.0000 21884.7339 -27341.0059 309.2642 -49225.7398 -27168.7697 310.2920 -12.9541 -3.8998 312471.7808 -33.8290 -32.0957 PRESSURE: 46131500 134.782 -22.6032 181.367 -22.6032 510.503 37.7149 181.367 37.7149 -563.42 GPRESSURE: 46131500 91.0023 -93.8447 183.651 -29.5035 584.756 215.77 51.798 -49.2033 -427.247 PRESSAVG: 46131500 -130.503 -46.7149 37.1716 -46.7149 122.647 7.35752 37.1716 7.35752 -9.25261 GPRESSAVG: 46131500 -130.71 -46.8195 38.161 -44.7993 122.892 8.41383 36.6093 7.56362 -8.20517 TIMING: 46131500 CPU: 44507.3, 0.00889333/step Wall: 44507.3, 0.00889333/step, 9.55662 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46131500 1850.0918 10359.9160 6916.4882 80.9957 -67887.8953 -504.8097 0.0000 0.0000 21888.2630 -27296.9502 309.3141 -49185.2132 -27135.6362 309.9907 27.2885 82.8371 311835.3155 -5.7030 -5.3411 LDB: ============= START OF LOAD BALANCING ============== 44511 LDB: ============== END OF LOAD BALANCING =============== 44511 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44511 LDB: ============= START OF LOAD BALANCING ============== 44511.3 LDB: Largest compute 280 load 0.037022 is 12.3% of average load 0.300591 LDB: Average compute 0.011335 is 3.8% of average load 0.300591 LDB: TIME 44511.3 LOAD: AVG 0.300591 MAX 0.339525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44511.3 LOAD: AVG 0.300591 MAX 0.339525 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44511.3 LOAD: AVG 0.300591 MAX 0.317528 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44511.3 LDB: =============== DONE WITH MIGRATION ================ 44511.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46132000 -374.807 -179.322 110.755 -179.322 -22.6907 -189.353 110.755 -189.353 20.7834 GPRESSURE: 46132000 -229.337 -201.977 205.577 -108.055 -93.7314 -234.397 -104.666 -169.479 -16.8929 PRESSAVG: 46132000 -65.507 -12.2702 -31.6806 -12.2702 69.2577 -14.1861 -31.6806 -14.1861 -14.8806 GPRESSAVG: 46132000 -63.2929 -13.4428 -31.4074 -13.7461 68.4626 -16.0095 -31.7692 -11.7844 -15.4264 TIMING: 46132000 CPU: 44511.7, 0.0089194/step Wall: 44511.7, 0.0089194/step, 9.5834 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46132000 1854.4280 10353.6512 6862.7843 67.4746 -67717.1378 -609.7360 0.0000 0.0000 21929.3755 -27259.1602 309.8951 -49188.5357 -27089.2600 309.6472 -125.5714 -113.3206 310560.9077 -3.7100 -3.4189 PRESSURE: 46132500 -436.897 237.662 -53.4181 237.662 -594.57 92.9672 -53.4181 92.9672 -362.364 GPRESSURE: 46132500 -414.999 161.003 -91.6805 160.279 -560.623 -52.6932 -87.3093 32.1081 -345.155 PRESSAVG: 46132500 -93.9561 -27.854 -7.46114 -27.854 94.9547 -31.9024 -7.46114 -31.9024 18.578 GPRESSAVG: 46132500 -94.8195 -27.3303 -6.98525 -30.0074 95.5144 -31.5272 -9.69786 -33.2084 17.028 TIMING: 46132500 CPU: 44516.1, 0.00886016/step Wall: 44516.1, 0.00886016/step, 9.51852 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46132500 1827.0995 10407.7828 6891.1413 78.4733 -67727.3310 -659.2451 0.0000 0.0000 21767.3072 -27414.7719 307.6048 -49182.0792 -27243.7112 310.0582 -464.6104 -440.2591 312762.7094 6.5255 5.9076 PRESSURE: 46133000 34.8743 -258.215 -232.453 -258.215 -63.9135 -199.26 -232.453 -199.26 -684.994 GPRESSURE: 46133000 41.9555 -243.984 -176.424 -36.8358 -182.01 -231.518 -289.326 142.38 -468.951 PRESSAVG: 46133000 -68.1058 -16.4574 -12.8052 -16.4574 76.5006 0.403848 -12.8052 0.403848 19.7349 GPRESSAVG: 46133000 -69.5523 -15.1775 -13.0517 -13.9895 77.1212 2.38565 -14.3336 0.493249 19.6248 TIMING: 46133000 CPU: 44520.6, 0.00889043/step Wall: 44520.6, 0.00889043/step, 9.5498 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46133000 1891.2975 10419.3108 6889.5250 86.8402 -67792.4033 -726.0456 0.0000 0.0000 22060.3089 -27171.1665 311.7454 -49231.4754 -27007.2704 310.8396 -238.0109 -203.0018 310445.6409 9.3766 9.0645 LDB: ============= START OF LOAD BALANCING ============== 44525.2 LDB: ============== END OF LOAD BALANCING =============== 44525.2 LDB: =============== DONE WITH MIGRATION ================ 44525.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44525.6 LDB: Largest compute 113 load 0.035845 is 11.9% of average load 0.300881 LDB: Average compute 0.011381 is 3.8% of average load 0.300881 LDB: TIME 44525.6 LOAD: AVG 0.300881 MAX 0.32112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44525.6 LOAD: AVG 0.300881 MAX 0.32112 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44525.6 LOAD: AVG 0.300881 MAX 0.318183 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44525.6 LDB: =============== DONE WITH MIGRATION ================ 44525.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46133500 -130.389 -198.389 -199.198 -198.389 -54.5269 -44.6765 -199.198 -44.6765 38.5925 GPRESSURE: 46133500 -141.547 -221.575 -262.107 -204.005 -11.4445 -130.053 -184.364 -11.3506 46.7475 PRESSAVG: 46133500 -75.7112 -58.6218 15.4435 -58.6218 64.2325 55.7415 15.4435 55.7415 -16.6424 GPRESSAVG: 46133500 -75.4426 -57.5728 15.4868 -59.3308 62.1132 55.2233 16.5966 55.6438 -16.3883 TIMING: 46133500 CPU: 44525.1, 0.00893861/step Wall: 44525.1, 0.00893861/step, 9.60031 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46133500 1840.3795 10359.6055 6887.6261 82.4795 -67733.4516 -569.3665 0.0000 0.0000 21991.5213 -27141.2063 310.7733 -49132.7276 -26967.6338 311.0025 -48.7746 -35.4147 310976.2702 -9.3737 -9.9059 PRESSURE: 46134000 -75.955 -98.5134 49.17 -98.5134 -230.693 338.924 49.17 338.924 -239.839 GPRESSURE: 46134000 -140.963 -161.055 116.261 65.3036 -66.5777 254.829 181.938 458.297 -231.914 PRESSAVG: 46134000 -42.5755 -20.1262 -33.2993 -20.1262 38.6223 25.6001 -33.2993 25.6001 2.386 GPRESSAVG: 46134000 -43.1588 -20.1067 -33.1378 -20.2019 39.9589 27.3378 -35.5312 26.3771 2.83138 TIMING: 46134000 CPU: 44529.5, 0.00892433/step Wall: 44529.5, 0.00892433/step, 9.58374 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46134000 1851.2356 10335.8130 6814.3418 86.9780 -68062.2088 -351.5940 0.0000 0.0000 21996.0072 -27329.4272 310.8367 -49325.4344 -27151.2462 310.7804 -182.1623 -146.4850 312190.7469 -0.5224 -0.1228 PRESSURE: 46134500 -457.484 21.2096 43.589 21.2096 -914.892 193.718 43.589 193.718 -671.984 GPRESSURE: 46134500 -530.397 110.897 91.6523 156.095 -940.774 240.734 85.6153 405.828 -557.989 PRESSAVG: 46134500 -22.0915 4.91564 14.2868 4.91564 30.6334 33.6085 14.2868 33.6085 -20.8181 GPRESSAVG: 46134500 -23.1476 5.46098 14.9572 4.33943 30.9259 31.9703 15.9779 35.5193 -20.5875 TIMING: 46134500 CPU: 44534, 0.00898798/step Wall: 44534, 0.00898798/step, 9.65084 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46134500 1920.3604 10312.3523 6885.2825 89.3570 -67569.0291 -742.4965 0.0000 0.0000 21833.3944 -27270.7790 308.5387 -49104.1734 -27102.3172 310.2360 -681.4533 -676.3865 311006.1687 -4.0921 -4.2698 LDB: ============= START OF LOAD BALANCING ============== 44539.5 LDB: ============== END OF LOAD BALANCING =============== 44539.5 LDB: =============== DONE WITH MIGRATION ================ 44539.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44539.9 LDB: Largest compute 280 load 0.037587 is 12.5% of average load 0.301022 LDB: Average compute 0.011326 is 3.8% of average load 0.301022 LDB: TIME 44539.9 LOAD: AVG 0.301022 MAX 0.323206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44539.9 LOAD: AVG 0.301022 MAX 0.323206 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44539.9 LOAD: AVG 0.301022 MAX 0.318622 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44539.9 LDB: =============== DONE WITH MIGRATION ================ 44539.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46135000 196.246 -15.9397 26.3944 -15.9397 64.5583 294.727 26.3944 294.727 515.974 GPRESSURE: 46135000 171.638 -182.745 -68.2013 8.21226 91.2038 172.163 206.569 260.313 490.379 PRESSAVG: 46135000 -71.1151 -29.8669 -28.6759 -29.8669 88.7868 -0.0856835 -28.6759 -0.0856834 -22.8008 GPRESSAVG: 46135000 -70.84 -30.6295 -30.1457 -30.1241 87.9253 -0.252083 -28.7204 -2.20115 -21.5219 TIMING: 46135000 CPU: 44538.5, 0.00895948/step Wall: 44538.5, 0.00895948/step, 9.619 hours remaining, 3762.855469 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: 46135000 1860.8277 10289.3620 6868.7025 99.0110 -67817.4120 -485.0006 0.0000 0.0000 22030.0927 -27154.4168 311.3184 -49184.5095 -26973.0932 310.3664 258.9263 251.0738 311938.5555 -1.7097 -1.4788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46135000 WRITING COORDINATES TO DCD FILE AT STEP 46135000 WRITING COORDINATES TO RESTART FILE AT STEP 46135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46135500 300.953 -181.251 26.9612 -181.251 146.711 -16.8412 26.9612 -16.8412 311.342 GPRESSURE: 46135500 274.365 -111.775 -58.0771 87.8683 256.806 -26.0637 207.822 -114.088 327.135 PRESSAVG: 46135500 -51.4937 -39.0927 29.0055 -39.0927 49.1149 -57.7639 29.0055 -57.7639 1.25644 GPRESSAVG: 46135500 -52.1727 -38.7705 29.079 -38.5642 48.1468 -55.7682 27.6296 -55.8678 2.5851 TIMING: 46135500 CPU: 44542.9, 0.00888756/step Wall: 44542.9, 0.00888756/step, 9.54055 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46135500 1868.6435 10293.2415 6846.6966 86.3633 -67800.4990 -615.1443 0.0000 0.0000 21959.7630 -27360.9354 310.3245 -49320.6985 -27180.7498 310.7789 253.0021 286.1022 310730.7098 -0.3741 -0.4803 PRESSURE: 46136000 202.928 17.209 -63.0007 17.209 906.897 287.64 -63.0007 287.64 635.442 GPRESSURE: 46136000 283.077 69.0078 -70.6383 -0.647457 903.437 242.077 -63.6436 151.108 610.526 PRESSAVG: 46136000 -127.564 12.5236 46.2218 12.5236 132.489 32.3227 46.2218 32.3227 6.23534 GPRESSAVG: 46136000 -128.601 13.3161 48.0018 14.0473 131.332 33.9627 47.8674 30.3783 7.14891 TIMING: 46136000 CPU: 44547.4, 0.00888267/step Wall: 44547.4, 0.00888267/step, 9.53407 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46136000 1810.7669 10354.8903 6835.4163 87.3514 -68280.6752 -264.7916 0.0000 0.0000 21919.2175 -27537.8246 309.7515 -49457.0420 -27366.4358 310.2848 581.7556 599.0132 310716.7382 3.7202 3.2932 PRESSURE: 46136500 109.171 270.46 165.674 270.46 603.168 95.234 165.674 95.234 -102.845 GPRESSURE: 46136500 123.456 323.989 99.7464 186.011 693.779 169.245 72.3164 40.451 -154.092 PRESSAVG: 46136500 -78.2371 -59.9732 -21.8033 -59.9732 111.327 29.5471 -21.8033 29.5471 -28.3386 GPRESSAVG: 46136500 -79.3559 -56.5789 -21.8744 -57.8079 111.302 27.305 -21.2588 31.4983 -31.1288 TIMING: 46136500 CPU: 44551.8, 0.00888789/step Wall: 44551.8, 0.00888789/step, 9.53844 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46136500 1804.2452 10356.8082 6904.0571 79.7589 -67933.8532 -518.7849 0.0000 0.0000 21945.8023 -27361.9664 310.1272 -49307.7687 -27181.5837 309.0220 203.1647 221.0475 311689.1997 1.5837 0.2725 LDB: ============= START OF LOAD BALANCING ============== 44553.8 LDB: ============== END OF LOAD BALANCING =============== 44553.8 LDB: =============== DONE WITH MIGRATION ================ 44553.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44554.1 LDB: Largest compute 2500 load 0.035044 is 11.7% of average load 0.299592 LDB: Average compute 0.011322 is 3.8% of average load 0.299592 LDB: TIME 44554.1 LOAD: AVG 0.299592 MAX 0.328726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44554.1 LOAD: AVG 0.299592 MAX 0.328726 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44554.1 LOAD: AVG 0.299592 MAX 0.31737 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44554.1 LDB: =============== DONE WITH MIGRATION ================ 44554.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46137000 -233.578 478.021 154.103 478.021 -318.953 49.5428 154.103 49.5428 -75.5914 GPRESSURE: 46137000 -166.496 331.632 144.872 308.256 -324.676 98.9435 101.292 -179.559 -106.185 PRESSAVG: 46137000 -46.7168 -55.8316 -21.3936 -55.8316 31.7805 29.0081 -21.3936 29.0081 -24.0752 GPRESSAVG: 46137000 -46.9826 -57.9082 -22.7938 -55.3397 30.6529 28.348 -24.8813 28.3626 -24.7604 TIMING: 46137000 CPU: 44556.3, 0.00888536/step Wall: 44556.3, 0.00888536/step, 9.53448 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46137000 1804.5269 10268.0933 6843.3220 72.6318 -67673.0560 -631.6087 0.0000 0.0000 22033.6457 -27282.4451 311.3686 -49316.0908 -27109.0891 310.0696 -209.3740 -199.1191 311980.5495 -13.0038 -13.6967 PRESSURE: 46137500 47.5545 -266.087 -34.5707 -266.087 1.28717 -48.5363 -34.5707 -48.5363 1093.23 GPRESSURE: 46137500 223.49 -130.415 -33.4682 -312.091 -25.033 -83.4066 -27.3001 -121.556 1001.68 PRESSAVG: 46137500 5.90256 -66.1209 -8.10872 -66.1209 31.6573 84.7665 -8.10872 84.7665 27.826 GPRESSAVG: 46137500 4.88498 -63.4416 -7.39726 -66.7968 33.9259 84.0132 -8.0881 83.6061 27.9423 TIMING: 46137500 CPU: 44560.7, 0.00884714/step Wall: 44560.7, 0.00884714/step, 9.49225 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46137500 1895.4534 10217.3287 6837.5351 75.9310 -67861.4218 -483.1359 0.0000 0.0000 22044.6068 -27273.7028 311.5235 -49318.3096 -27096.8930 310.6008 380.6896 400.0464 311406.9299 21.7953 22.2511 PRESSURE: 46138000 149.669 19.816 448.894 19.816 -574.871 -236.114 448.894 -236.114 -214.754 GPRESSURE: 46138000 72.3998 36.2875 486.738 31.3141 -391.439 -251.616 351.253 -295.531 -262.263 PRESSAVG: 46138000 34.032 -51.9438 -6.39306 -51.9438 -51.5008 -1.3101 -6.39306 -1.3101 14.9752 GPRESSAVG: 46138000 33.503 -54.5044 -5.52285 -51.8382 -52.5346 -1.15726 -4.23221 -2.15252 16.1604 TIMING: 46138000 CPU: 44565.1, 0.00890178/step Wall: 44565.1, 0.00890178/step, 9.54963 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46138000 1901.7171 10382.4630 6912.6327 80.3582 -67878.7196 -577.3550 0.0000 0.0000 21747.9270 -27430.9768 307.3309 -49178.9037 -27254.5040 309.3470 -213.3189 -193.7674 311690.0772 -0.8312 -0.9571 LDB: ============= START OF LOAD BALANCING ============== 44568 LDB: ============== END OF LOAD BALANCING =============== 44568 LDB: =============== DONE WITH MIGRATION ================ 44568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44568.3 LDB: Largest compute 280 load 0.043288 is 14.4% of average load 0.300724 LDB: Average compute 0.011378 is 3.8% of average load 0.300724 LDB: TIME 44568.3 LOAD: AVG 0.300724 MAX 0.323742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44568.3 LOAD: AVG 0.300724 MAX 0.323742 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44568.3 LOAD: AVG 0.300724 MAX 0.316622 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44568.3 LDB: =============== DONE WITH MIGRATION ================ 44568.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46138500 -6.98623 99.8096 154.116 99.8096 -222.1 -316.529 154.116 -316.529 -179.405 GPRESSURE: 46138500 -24.179 65.6536 198.926 111.496 -287.337 -196.656 204.714 -345.532 -121.972 PRESSAVG: 46138500 -33.2828 -56.562 46.2284 -56.562 30.0481 -42.8365 46.2284 -42.8365 11.827 GPRESSAVG: 46138500 -33.1562 -55.2866 47.3601 -57.501 29.4804 -42.5985 45.8192 -41.3874 11.3553 TIMING: 46138500 CPU: 44569.6, 0.00894217/step Wall: 44569.6, 0.00894217/step, 9.59172 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46138500 1931.0250 10438.4650 6860.2467 85.4608 -67596.3150 -773.0478 0.0000 0.0000 21919.8525 -27134.3127 309.7605 -49054.1652 -26967.0215 309.9412 -136.1638 -144.4960 311151.5581 2.8641 2.5598 PRESSURE: 46139000 109.134 -114.193 -268.119 -114.193 -86.9488 8.12746 -268.119 8.12746 -278.907 GPRESSURE: 46139000 21.7441 30.0022 -299.628 -35.2776 25.2687 34.8987 -278.222 -28.8421 -253.399 PRESSAVG: 46139000 -73.3412 -27.484 31.2418 -27.484 84.8243 -48.7626 31.2418 -48.7626 12.7651 GPRESSAVG: 46139000 -74.4691 -26.074 31.7729 -26.5641 84.1718 -51.1082 31.0537 -48.4595 11.1007 TIMING: 46139000 CPU: 44574, 0.00887888/step Wall: 44574, 0.00887888/step, 9.5226 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46139000 1874.6669 10377.3400 6843.9144 85.9667 -67694.2266 -681.5958 0.0000 0.0000 22100.4269 -27093.5076 312.3123 -49193.9344 -26908.7404 310.4499 -85.5739 -68.7956 310298.7274 8.0828 6.9345 PRESSURE: 46139500 -211.955 350.515 54.0357 350.515 479.169 12.1914 54.0357 12.1914 -119.34 GPRESSURE: 46139500 -234.423 234.903 66.1575 224.823 333.711 -51.6434 -75.613 -82.3836 74.9203 PRESSAVG: 46139500 -26.1031 -63.1975 20.3587 -63.1975 4.58491 -40.142 20.3587 -40.142 3.67732 GPRESSAVG: 46139500 -26.4395 -61.4092 21.5266 -62.9272 3.70209 -37.9607 19.7418 -41.4023 4.17945 TIMING: 46139500 CPU: 44578.5, 0.00888444/step Wall: 44578.5, 0.00888444/step, 9.52733 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46139500 1898.4981 10353.8163 6859.5203 77.0960 -67454.0356 -749.7857 0.0000 0.0000 21915.8746 -27099.0159 309.7043 -49014.8905 -26925.3882 311.5337 49.2915 58.0694 310780.2028 -5.9470 -6.1860 LDB: ============= START OF LOAD BALANCING ============== 44582.2 LDB: ============== END OF LOAD BALANCING =============== 44582.2 LDB: =============== DONE WITH MIGRATION ================ 44582.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44582.6 LDB: Largest compute 2536 load 0.037853 is 12.6% of average load 0.301541 LDB: Average compute 0.011398 is 3.8% of average load 0.301541 LDB: TIME 44582.6 LOAD: AVG 0.301541 MAX 0.321705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44582.6 LOAD: AVG 0.301541 MAX 0.321705 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44582.6 LOAD: AVG 0.301541 MAX 0.319378 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44582.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44582.6 WRITING COORDINATES TO DCD FILE AT STEP 46140000 WRITING COORDINATES TO RESTART FILE AT STEP 46140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46140000 -49.8369 47.8277 16.26 47.8277 45.0989 -147.222 16.26 -147.222 -29.1158 GPRESSURE: 46140000 -30.9962 -164.873 52.9757 147.067 256.491 -127.423 11.5031 -124.648 -251.416 PRESSAVG: 46140000 13.3471 -52.6445 64.6721 -52.6445 3.53972 0.381906 64.6721 0.381906 43.5176 GPRESSAVG: 46140000 13.3209 -54.2063 62.9727 -53.5517 2.34902 0.262939 64.5292 0.907694 42.5669 TIMING: 46140000 CPU: 44583, 0.00896745/step Wall: 44583, 0.00896745/step, 9.6151 hours remaining, 3762.855469 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: 46140000 1857.6893 10402.6947 6860.6217 81.1471 -67847.2905 -646.8415 0.0000 0.0000 22028.0632 -27263.9161 311.2897 -49291.9792 -27091.5686 310.5048 -11.2846 -8.6403 310266.1807 20.1348 19.4123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46140000 PRESSURE: 46140500 -88.9691 -166.145 58.996 -166.145 714.722 -90.2521 58.996 -90.2521 -358.07 GPRESSURE: 46140500 98.2527 -12.0507 102.006 -101.417 569.083 -107.952 24.8793 -16.6734 -377.59 PRESSAVG: 46140500 6.25463 -24.4808 -65.2 -24.4808 38.1633 13.4604 -65.2 13.4604 18.276 GPRESSAVG: 46140500 7.54364 -26.3707 -67.745 -23.9755 38.7105 11.6446 -66.12 14.2187 18.6005 TIMING: 46140500 CPU: 44587.4, 0.00889292/step Wall: 44587.4, 0.00889292/step, 9.53395 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46140500 1865.5382 10189.4977 6895.3356 87.5150 -67878.0700 -569.1675 0.0000 0.0000 21920.9978 -27488.3532 309.7767 -49409.3510 -27309.7678 308.9705 89.2275 96.5819 310910.8909 20.8980 21.6182 PRESSURE: 46141000 460.102 -51.0421 81.7837 -51.0421 719.496 -144.03 81.7837 -144.03 -182.41 GPRESSURE: 46141000 446.374 -136.798 128.183 -260.705 596.092 -202.132 198.213 114.777 21.0955 PRESSAVG: 46141000 -62.6173 -49.0767 33.2121 -49.0767 22.7416 0.3402 33.2121 0.3402 -22.6386 GPRESSAVG: 46141000 -61.8024 -47.0826 33.5367 -48.3254 22.4064 0.331713 33.023 0.68788 -24.3574 TIMING: 46141000 CPU: 44591.9, 0.00889902/step Wall: 44591.9, 0.00889902/step, 9.53926 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46141000 1896.5702 10400.5257 6860.9224 75.0997 -67843.9276 -519.3769 0.0000 0.0000 21907.1141 -27223.0724 309.5805 -49130.1865 -27053.5201 309.0967 332.3959 354.5206 313034.5206 -20.8381 -21.2511 LDB: ============= START OF LOAD BALANCING ============== 44596.5 LDB: ============== END OF LOAD BALANCING =============== 44596.5 LDB: =============== DONE WITH MIGRATION ================ 44596.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44596.8 LDB: Largest compute 280 load 0.037790 is 12.6% of average load 0.300092 LDB: Average compute 0.011302 is 3.8% of average load 0.300092 LDB: TIME 44596.8 LOAD: AVG 0.300092 MAX 0.325815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44596.8 LOAD: AVG 0.300092 MAX 0.325815 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44596.8 LOAD: AVG 0.300092 MAX 0.317377 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44596.8 LDB: =============== DONE WITH MIGRATION ================ 44596.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46141500 -259.579 -37.0596 16.5811 -37.0596 -157.806 190.464 16.5811 190.464 -608.053 GPRESSURE: 46141500 -259.893 79.4392 -111.41 -3.65507 -114.399 91.9243 -172.587 357.292 -592.755 PRESSAVG: 46141500 -60.8013 -27.122 -20.8353 -27.122 41.1403 -29.9132 -20.8353 -29.9132 -2.28655 GPRESSAVG: 46141500 -61.3944 -27.8433 -21.1042 -28.545 40.5965 -30.2666 -21.2848 -29.4819 -2.21182 TIMING: 46141500 CPU: 44596.3, 0.00890421/step Wall: 44596.3, 0.00890421/step, 9.54358 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46141500 1875.3008 10283.8961 6825.1062 92.4141 -67719.5636 -718.3566 0.0000 0.0000 21865.5332 -27495.6698 308.9929 -49361.2030 -27316.8835 309.6221 -341.8125 -322.3490 311269.2793 -7.3159 -7.6699 PRESSURE: 46142000 -29.6537 174.886 136.739 174.886 -78.2119 118.983 136.739 118.983 34.0366 GPRESSURE: 46142000 -139.322 229.084 -11.4082 320.227 61.9849 302.994 21.0261 -7.62722 90.588 PRESSAVG: 46142000 -65.411 -46.8128 -12.8683 -46.8128 46.8421 18.0417 -12.8683 18.0417 10.5451 GPRESSAVG: 46142000 -64.4448 -46.2611 -12.2629 -46.2156 47.9545 17.8753 -13.4045 16.0304 9.18685 TIMING: 46142000 CPU: 44600.8, 0.0089391/step Wall: 44600.8, 0.0089391/step, 9.57973 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46142000 1835.7727 10380.9256 6838.4635 74.9443 -67945.9820 -520.4755 0.0000 0.0000 21701.8770 -27634.4744 306.6802 -49336.3514 -27466.2729 308.2581 -24.6097 4.4170 311264.0280 -2.6746 -2.4345 PRESSURE: 46142500 159.339 307.381 360.75 307.381 -321.609 -273.927 360.75 -273.927 68.7403 GPRESSURE: 46142500 214.773 382.137 345.749 301.056 -203.207 -358.028 159.244 -272.611 -26.1881 PRESSAVG: 46142500 -26.7177 51.7254 17.9682 51.7254 72.6673 52.9106 17.9682 52.9106 33.3007 GPRESSAVG: 46142500 -28.1158 52.7549 18.498 53.9445 71.6748 51.6318 18.1482 54.5093 33.153 TIMING: 46142500 CPU: 44605.3, 0.00894191/step Wall: 44605.3, 0.00894191/step, 9.58151 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46142500 1847.9261 10251.2805 6836.7750 81.8513 -67590.0587 -736.0558 0.0000 0.0000 21986.4071 -27321.8745 310.7010 -49308.2816 -27140.7778 309.7700 -31.1765 -4.8741 310727.9887 26.4167 25.5707 LDB: ============= START OF LOAD BALANCING ============== 44610.8 LDB: ============== END OF LOAD BALANCING =============== 44610.8 LDB: =============== DONE WITH MIGRATION ================ 44610.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44611.2 LDB: Largest compute 280 load 0.041222 is 13.7% of average load 0.301098 LDB: Average compute 0.011374 is 3.8% of average load 0.301098 LDB: TIME 44611.2 LOAD: AVG 0.301098 MAX 0.334074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44611.2 LOAD: AVG 0.301098 MAX 0.334074 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44611.2 LOAD: AVG 0.301098 MAX 0.318836 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44611.2 LDB: =============== DONE WITH MIGRATION ================ 44611.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46143000 -64.9468 -67.7393 -188.132 -67.7393 -39.6762 227.655 -188.132 227.655 -164.581 GPRESSURE: 46143000 0.116919 -117.674 -164.291 -98.1462 -29.3545 286.893 -260.104 240.724 -201.053 PRESSAVG: 46143000 -33.833 -39.8414 40.9332 -39.8414 52.3844 -14.5215 40.9332 -14.5215 -27.3829 GPRESSAVG: 46143000 -33.0937 -40.6957 42.5712 -41.7895 51.5256 -14.1053 41.4902 -12.95 -27.485 TIMING: 46143000 CPU: 44609.8, 0.00901481/step Wall: 44609.8, 0.00901481/step, 9.65837 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46143000 1893.7301 10348.7391 6877.9712 81.9173 -67716.5110 -808.5830 0.0000 0.0000 22059.8804 -27262.8558 311.7393 -49322.7363 -27095.3853 310.9299 -89.7348 -76.7636 311128.4275 -2.9438 -3.0177 PRESSURE: 46143500 -35.7498 88.9795 315.911 88.9795 66.2251 27.6903 315.911 27.6903 -1075.17 GPRESSURE: 46143500 -148.314 23.943 399.707 -104.86 167.562 13.6973 325.61 108.808 -1050.36 PRESSAVG: 46143500 -6.93967 -36.2651 3.10973 -36.2651 55.2276 16.709 3.10973 16.709 -38.8361 GPRESSAVG: 46143500 -6.95824 -34.8054 3.48261 -36.7204 56.1529 17.7148 2.23226 16.1947 -39.1303 TIMING: 46143500 CPU: 44614.2, 0.00886393/step Wall: 44614.2, 0.00886393/step, 9.49549 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46143500 1914.0356 10281.0212 6877.9337 84.3831 -67726.6265 -803.8135 0.0000 0.0000 22094.7662 -27278.3002 312.2323 -49373.0664 -27103.4099 311.3146 -348.2307 -343.7036 309546.1322 3.1506 3.3548 PRESSURE: 46144000 134.616 95.2037 479.379 95.2037 -121.297 24.2502 479.379 24.2502 449.312 GPRESSURE: 46144000 141.86 215.788 484.235 233.835 -98.6183 -103.563 452.679 316.521 453.401 PRESSAVG: 46144000 -30.5992 -18.7336 -19.3365 -18.7336 26.6207 85.6597 -19.3365 85.6597 21.3475 GPRESSAVG: 46144000 -31.2509 -19.1931 -18.7227 -18.5371 27.2416 84.1991 -21.543 85.1144 22.8565 TIMING: 46144000 CPU: 44618.6, 0.00885131/step Wall: 44618.6, 0.00885131/step, 9.48074 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46144000 1899.5838 10388.9231 6909.0853 80.5138 -67643.9925 -674.2600 0.0000 0.0000 22090.2398 -26949.9067 312.1683 -49040.1464 -26776.6659 310.7006 154.2105 165.5474 309899.7261 5.7897 6.2824 PRESSURE: 46144500 172.467 226.915 65.9797 226.915 233.859 200.351 65.9797 200.351 233.449 GPRESSURE: 46144500 345.636 136.689 111.986 235.236 249.268 301.503 75.9536 109.691 214.384 PRESSAVG: 46144500 -112.426 11.7953 -3.44825 11.7953 62.5103 21.9223 -3.44825 21.9223 6.08794 GPRESSAVG: 46144500 -112.392 12.6757 -3.92931 10.8039 62.9125 20.269 -3.47381 21.0707 5.96734 TIMING: 46144500 CPU: 44623.1, 0.00885051/step Wall: 44623.1, 0.00885051/step, 9.47865 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46144500 1917.4126 10304.6105 6801.5401 95.0155 -67929.7116 -504.1805 0.0000 0.0000 21999.9452 -27315.3682 310.8923 -49315.3134 -27136.2957 310.4558 213.2584 269.7626 310390.9602 -14.6092 -14.5041 LDB: ============= START OF LOAD BALANCING ============== 44625 LDB: ============== END OF LOAD BALANCING =============== 44625 LDB: =============== DONE WITH MIGRATION ================ 44625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44625.4 LDB: Largest compute 280 load 0.038416 is 12.7% of average load 0.301465 LDB: Average compute 0.011384 is 3.8% of average load 0.301465 LDB: TIME 44625.4 LOAD: AVG 0.301465 MAX 0.329613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44625.4 LOAD: AVG 0.301465 MAX 0.329613 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44625.4 LOAD: AVG 0.301465 MAX 0.31947 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44625.4 LDB: =============== DONE WITH MIGRATION ================ 44625.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46145000 WRITING COORDINATES TO RESTART FILE AT STEP 46145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46145000 -226.52 -285.081 -118.044 -285.081 -456.612 208.995 -118.044 208.995 -127.06 GPRESSURE: 46145000 -241.056 -412.807 21.1804 -389.958 -260.151 355.984 -152.223 220.926 -188.82 PRESSAVG: 46145000 31.2917 -39.1072 -44.3253 -39.1072 -27.2356 69.5362 -44.3253 69.5362 16.0761 GPRESSAVG: 46145000 30.2968 -39.3536 -42.2963 -36.8628 -27.6625 72.0056 -45.371 68.4502 17.0602 TIMING: 46145000 CPU: 44627.5, 0.00890432/step Wall: 44627.5, 0.00890433/step, 9.53505 hours remaining, 3762.855469 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: 46145000 1857.7511 10458.7218 6862.0201 82.9828 -67973.3419 -540.5838 0.0000 0.0000 21851.7298 -27400.7202 308.7978 -49252.4500 -27226.0049 310.1975 -270.0642 -230.0090 311493.9953 6.7107 6.5648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46145000 PRESSURE: 46145500 523.792 180.475 -277.827 180.475 57.6851 -144.928 -277.827 -144.928 -779.24 GPRESSURE: 46145500 505.617 158.638 -448.161 94.9817 28.3844 -210.663 -112.186 3.37301 -717.756 PRESSAVG: 46145500 -24.5992 -16.7922 45.5122 -16.7922 36.1989 22.0072 45.5122 22.0072 13.4355 GPRESSAVG: 46145500 -24.3525 -18.0789 45.2661 -16.9647 36.8372 20.9619 45.7492 22.3915 12.4952 TIMING: 46145500 CPU: 44632, 0.00893474/step Wall: 44632, 0.00893474/step, 9.56637 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46145500 1821.1252 10457.8317 6860.9785 79.3047 -67709.2572 -675.5244 0.0000 0.0000 21889.2629 -27276.2786 309.3282 -49165.5415 -27112.8805 310.4307 -65.9212 -61.2515 310919.8852 8.3451 8.3266 PRESSURE: 46146000 -4.20615 -74.1636 -428.798 -74.1636 -112.678 250.029 -428.798 250.029 251.586 GPRESSURE: 46146000 -29.9887 52.2907 -405.964 72.3642 11.3199 274.979 -264.552 82.4013 143.965 PRESSAVG: 46146000 -82.4941 -39.4148 9.10203 -39.4148 91.2168 -33.1063 9.10203 -33.1063 4.2918 GPRESSAVG: 46146000 -84.7374 -37.5291 8.91135 -38.8104 92.0607 -32.7172 9.29048 -33.0001 5.32 TIMING: 46146000 CPU: 44636.4, 0.00887285/step Wall: 44636.4, 0.00887285/step, 9.49888 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46146000 1868.3213 10349.2079 6789.4965 93.0284 -67721.3604 -628.3281 0.0000 0.0000 22089.5232 -27160.1111 312.1582 -49249.6343 -26992.3994 310.3306 44.9005 41.7654 309955.0233 4.3382 4.2144 LDB: ============= START OF LOAD BALANCING ============== 44639.2 LDB: ============== END OF LOAD BALANCING =============== 44639.2 LDB: =============== DONE WITH MIGRATION ================ 44639.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44639.6 LDB: Largest compute 2492 load 0.037401 is 12.4% of average load 0.301568 LDB: Average compute 0.011416 is 3.8% of average load 0.301568 LDB: TIME 44639.6 LOAD: AVG 0.301568 MAX 0.322528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44639.6 LOAD: AVG 0.301568 MAX 0.322528 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44639.6 LOAD: AVG 0.301568 MAX 0.319173 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44639.6 LDB: =============== DONE WITH MIGRATION ================ 44639.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46146500 247.705 258.067 -85.1455 258.067 -97.3487 204.805 -85.1455 204.805 423.421 GPRESSURE: 46146500 395.184 370.076 -139.455 216.6 -13.3582 148.11 -113.741 250.119 171.247 PRESSAVG: 46146500 -33.6909 -30.6435 -21.0248 -30.6435 46.1557 8.40022 -21.0248 8.40022 32.8923 GPRESSAVG: 46146500 -34.0202 -33.6131 -19.9769 -30.2607 45.7598 9.12873 -20.5632 9.55022 31.2391 TIMING: 46146500 CPU: 44640.9, 0.00891007/step Wall: 44640.9, 0.00891007/step, 9.53749 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46146500 1914.5803 10336.6404 6829.4316 67.7149 -67764.8679 -673.6656 0.0000 0.0000 21839.9067 -27450.2596 308.6307 -49290.1663 -27284.6085 309.9236 191.2593 184.3578 310709.6655 15.1190 14.3262 PRESSURE: 46147000 249.047 -151.165 -340.206 -151.165 485.43 -33.4397 -340.206 -33.4397 -115.402 GPRESSURE: 46147000 371.745 -139.542 -274.019 -11.4059 418.206 -49.2326 -353.701 -48.9777 -36.9312 PRESSAVG: 46147000 -25.3192 -11.3205 -31.4568 -11.3205 41.248 -50.2332 -31.4568 -50.2332 -4.99926 GPRESSAVG: 46147000 -24.0263 -12.2617 -32.0451 -10.5835 41.283 -50.9033 -30.8408 -48.8294 -4.09105 TIMING: 46147000 CPU: 44645.3, 0.00893093/step Wall: 44645.3, 0.00893094/step, 9.55858 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46147000 1862.2163 10292.5975 6889.7060 83.5701 -67823.5349 -828.4274 0.0000 0.0000 22049.9981 -27473.8744 311.5997 -49523.8724 -27301.1216 309.2835 206.3583 251.0066 308588.2317 3.6432 4.3886 PRESSURE: 46147500 175.2 182.892 -44.1924 182.892 743.169 206.347 -44.1924 206.347 -39.508 GPRESSURE: 46147500 342.729 482.291 -104.648 92.7335 563.197 143.343 -210.695 249.286 6.18793 PRESSAVG: 46147500 29.3081 17.624 8.38652 17.624 17.7569 4.28519 8.38652 4.28519 7.49286 GPRESSAVG: 46147500 28.9659 19.0177 7.29458 19.3618 19.6511 6.04333 9.99385 3.71167 7.69895 TIMING: 46147500 CPU: 44649.8, 0.00891838/step Wall: 44649.8, 0.00891838/step, 9.54391 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46147500 1895.0350 10448.8168 6851.6633 79.4894 -67826.8947 -691.4822 0.0000 0.0000 22119.6520 -27123.7204 312.5840 -49243.3724 -26949.1737 311.2641 292.9536 304.0381 310063.6107 18.1860 18.7720 LDB: ============= START OF LOAD BALANCING ============== 44653.5 LDB: ============== END OF LOAD BALANCING =============== 44653.5 LDB: =============== DONE WITH MIGRATION ================ 44653.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44653.9 LDB: Largest compute 2492 load 0.036402 is 12.1% of average load 0.301445 LDB: Average compute 0.011381 is 3.8% of average load 0.301445 LDB: TIME 44653.9 LOAD: AVG 0.301445 MAX 0.324747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44653.9 LOAD: AVG 0.301445 MAX 0.324747 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44653.9 LOAD: AVG 0.301445 MAX 0.318523 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44653.9 LDB: =============== DONE WITH MIGRATION ================ 44653.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46148000 415.333 -334.105 3.17775 -334.105 -73.9626 -323.223 3.17775 -323.223 48.1429 GPRESSURE: 46148000 541.997 -198.437 -113.118 -324.824 -75.4403 -310.583 202.367 -159.696 -4.9891 PRESSAVG: 46148000 -89.0941 -27.3234 0.0729672 -27.3234 45.1485 -55.9598 0.0729673 -55.9598 29.8104 GPRESSAVG: 46148000 -88.928 -27.9331 2.22779 -29.581 45.4399 -57.4497 0.480538 -58.331 28.163 TIMING: 46148000 CPU: 44654.3, 0.00894045/step Wall: 44654.3, 0.00894045/step, 9.56629 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46148000 1871.5345 10308.3135 6840.6971 87.4806 -68089.7059 -434.8685 0.0000 0.0000 22038.9242 -27377.6246 311.4432 -49416.5487 -27201.9822 310.5751 129.8376 153.8558 310884.3662 -4.7117 -5.1084 PRESSURE: 46148500 284.645 -153.937 -92.9732 -153.937 51.4743 60.3824 -92.9732 60.3824 -302.567 GPRESSURE: 46148500 124.318 39.0122 -133.368 131.554 181.76 41.4232 0.367898 43.4821 -214.024 PRESSAVG: 46148500 -18.4242 -29.789 13.0998 -29.789 61.4637 -41.1397 13.0998 -41.1397 -18.7993 GPRESSAVG: 46148500 -18.6801 -29.1903 13.1553 -28.762 59.3687 -41.0496 10.3753 -41.4754 -17.9493 TIMING: 46148500 CPU: 44658.7, 0.00887465/step Wall: 44658.7, 0.00887465/step, 9.49464 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46148500 1898.0177 10358.4083 6827.2566 80.5477 -67707.8072 -593.4936 0.0000 0.0000 21944.1205 -27192.9500 310.1034 -49137.0705 -27014.0118 310.3892 11.1841 30.6845 311426.9384 8.0801 7.5798 PRESSURE: 46149000 -856.742 419.897 402.623 419.897 -325.847 -210.792 402.623 -210.792 202.395 GPRESSURE: 46149000 -584.847 334.357 401.728 271.746 -323.234 -174.666 219.383 -50.3321 -48.6947 PRESSAVG: 46149000 38.128 6.5297 38.1412 6.5297 -19.1111 -25.5723 38.1412 -25.5723 -20.6133 GPRESSAVG: 46149000 37.7015 4.3006 36.9111 5.15537 -20.2448 -25.9796 38.2027 -26.8353 -21.5372 TIMING: 46149000 CPU: 44663.1, 0.00883346/step Wall: 44663.1, 0.00883346/step, 9.44935 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46149000 1880.2853 10252.1827 6905.5450 82.7801 -67680.2850 -580.4284 0.0000 0.0000 21921.1174 -27218.8029 309.7784 -49139.9202 -27043.6322 309.4464 -326.7313 -318.9253 311788.2498 -0.5321 -1.3602 LDB: ============= START OF LOAD BALANCING ============== 44667.7 LDB: ============== END OF LOAD BALANCING =============== 44667.7 LDB: =============== DONE WITH MIGRATION ================ 44667.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44668.1 LDB: Largest compute 280 load 0.037372 is 12.4% of average load 0.301487 LDB: Average compute 0.011336 is 3.8% of average load 0.301487 LDB: TIME 44668.1 LOAD: AVG 0.301487 MAX 0.3266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44668.1 LOAD: AVG 0.301487 MAX 0.3266 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44668.1 LOAD: AVG 0.301487 MAX 0.319028 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44668.1 LDB: =============== DONE WITH MIGRATION ================ 44668.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46149500 223.217 -54.4411 216.57 -54.4411 303.117 -6.47614 216.57 -6.47614 356.529 GPRESSURE: 46149500 151.246 -25.4722 -77.9532 2.65978 384.054 -46.0493 304.976 -10.9257 404.504 PRESSAVG: 46149500 -35.6533 19.2048 56.0439 19.2048 37.5457 -37.0864 56.0439 -37.0864 -40.1028 GPRESSAVG: 46149500 -34.4025 20.4052 56.7161 18.7932 37.5089 -37.7438 56.5222 -36.7231 -40.9686 TIMING: 46149500 CPU: 44667.6, 0.00890906/step Wall: 44667.6, 0.00890906/step, 9.52898 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46149500 1845.2501 10517.0242 6870.7666 80.3576 -67736.5701 -492.0309 0.0000 0.0000 21729.4215 -27185.7809 307.0694 -48915.2024 -27020.0459 310.7141 294.2879 313.2680 311703.6248 -12.7368 -12.6207 WRITING COORDINATES TO DCD FILE AT STEP 46150000 WRITING COORDINATES TO RESTART FILE AT STEP 46150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46150000 -544.325 210.247 250.443 210.247 -584.486 63.1987 250.443 63.1987 -798.065 GPRESSURE: 46150000 -696.785 225.545 260.883 84.8089 -363.966 126.013 166.383 335.21 -765.56 PRESSAVG: 46150000 -55.5822 45.2873 55.6026 45.2873 75.8501 -56.814 55.6026 -56.814 37.1826 GPRESSAVG: 46150000 -54.1011 44.835 54.5166 44.9596 74.7368 -56.6524 55.4282 -54.8098 37.2167 TIMING: 46150000 CPU: 44672, 0.00887962/step Wall: 44672, 0.00887963/step, 9.49627 hours remaining, 3762.855469 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: 46150000 1950.7167 10395.0545 6751.1521 77.6866 -67755.6851 -737.0956 0.0000 0.0000 22164.9199 -27153.2509 313.2237 -49318.1708 -26980.1715 311.1666 -642.2920 -608.7702 310476.4356 19.1502 19.2841 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46150000 PRESSURE: 46150500 -19.4417 -298.938 235.726 -298.938 -268.847 321.53 235.726 321.53 -138.006 GPRESSURE: 46150500 11.2379 -293.009 291.414 -372.51 -220.322 237.92 238.282 371.454 -156.078 PRESSAVG: 46150500 -111.832 -40.1847 16.0207 -40.1847 103.137 -20.8027 16.0207 -20.8027 -7.1831 GPRESSAVG: 46150500 -112.765 -39.8978 16.8815 -40.0798 104.356 -20.1452 15.1815 -20.6233 -8.40236 TIMING: 46150500 CPU: 44676.4, 0.0088811/step Wall: 44676.4, 0.0088811/step, 9.49661 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46150500 1871.3210 10416.0210 6827.3118 82.5995 -67763.2305 -593.5236 0.0000 0.0000 21918.6154 -27240.8855 309.7430 -49159.5009 -27074.7928 310.6964 -142.0979 -121.7207 312155.0904 -5.2928 -5.6040 LDB: ============= START OF LOAD BALANCING ============== 44681.9 LDB: ============== END OF LOAD BALANCING =============== 44681.9 LDB: =============== DONE WITH MIGRATION ================ 44681.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44682.3 LDB: Largest compute 280 load 0.040959 is 13.6% of average load 0.301242 LDB: Average compute 0.011346 is 3.8% of average load 0.301242 LDB: TIME 44682.3 LOAD: AVG 0.301242 MAX 0.322563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44682.3 LOAD: AVG 0.301242 MAX 0.322563 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44682.3 LOAD: AVG 0.301242 MAX 0.319248 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44682.3 LDB: =============== DONE WITH MIGRATION ================ 44682.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46151000 213.077 -113.119 -119.005 -113.119 212.008 141.745 -119.005 141.745 296.551 GPRESSURE: 46151000 272.503 108.635 -128.221 -6.04211 207.065 393.752 -11.9416 159.41 257.716 PRESSAVG: 46151000 -132.464 -12.7449 15.6477 -12.7449 92.3451 12.339 15.6477 12.339 -6.44277 GPRESSAVG: 46151000 -132.306 -12.3529 15.783 -10.1615 94.2073 13.1397 15.0287 9.23061 -6.90339 TIMING: 46151000 CPU: 44680.9, 0.00892006/step Wall: 44680.9, 0.00892006/step, 9.53704 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46151000 1850.3162 10178.1199 6872.3448 87.8908 -67869.3460 -507.4253 0.0000 0.0000 22003.8169 -27384.2827 310.9470 -49388.0996 -27213.5147 309.5248 240.5451 245.7614 311618.4020 -15.5204 -15.0008 PRESSURE: 46151500 -33.6114 -41.8918 -69.0076 -41.8918 1.27816 517.07 -69.0076 517.07 -431.672 GPRESSURE: 46151500 -45.7652 -64.9448 -185.292 -69.3326 130.201 452.233 -54.2062 356.033 -445.253 PRESSAVG: 46151500 -35.1155 -66.0727 36.0183 -66.0727 53.245 -24.4836 36.0183 -24.4836 33.0058 GPRESSAVG: 46151500 -35.5353 -66.4062 36.3834 -66.1389 53.9235 -23.7814 36.1717 -24.5977 31.5504 TIMING: 46151500 CPU: 44685.3, 0.00883921/step Wall: 44685.3, 0.00883921/step, 9.44936 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46151500 1865.9483 10399.5970 6881.2574 74.2094 -67811.4501 -577.9850 0.0000 0.0000 22155.0102 -27013.4127 313.0836 -49168.4229 -26843.9695 311.0345 -154.6685 -120.2726 310679.1482 17.0451 16.6462 PRESSURE: 46152000 -390.344 -536.623 64.8222 -536.623 -450.611 75.5093 64.8222 75.5093 205.674 GPRESSURE: 46152000 -380.102 -677.396 160.413 -537.258 -430.312 84.2877 88.8434 145.437 258.286 PRESSAVG: 46152000 -90.2583 -31.8928 49.955 -31.8928 121.661 76.5712 49.955 76.5712 -0.878392 GPRESSAVG: 46152000 -89.4314 -33.9905 49.6274 -34.9284 118.602 76.5518 48.8918 75.017 0.452511 TIMING: 46152000 CPU: 44689.8, 0.00886022/step Wall: 44689.8, 0.00886022/step, 9.47059 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46152000 1914.1274 10353.1551 6817.3510 71.3135 -67875.9540 -585.6279 0.0000 0.0000 22028.3729 -27277.2620 311.2941 -49305.6349 -27102.8757 310.9624 -211.7602 -184.0425 311217.0273 10.1747 9.8745 PRESSURE: 46152500 -662.023 -5.05669 -386.815 -5.05669 -202.676 124.461 -386.815 124.461 508.904 GPRESSURE: 46152500 -525.582 -215.813 -353.136 12.2719 -120.712 70.1692 -279.499 146.151 342.7 PRESSAVG: 46152500 -16.0196 -56.7602 14.7881 -56.7602 -3.60569 22.5375 14.7881 22.5375 -19.9667 GPRESSAVG: 46152500 -16.2974 -55.9876 13.4275 -57.3454 -5.01494 20.9478 14.0595 23.9825 -19.8105 TIMING: 46152500 CPU: 44694.2, 0.00892082/step Wall: 44694.2, 0.00892082/step, 9.53413 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46152500 1877.5581 10510.9112 6844.3484 82.1810 -67885.3346 -558.3535 0.0000 0.0000 21802.8105 -27325.8788 308.1065 -49128.6893 -27159.7849 310.6660 -118.5983 -101.1979 311641.1971 -13.1973 -13.7076 LDB: ============= START OF LOAD BALANCING ============== 44696.2 LDB: ============== END OF LOAD BALANCING =============== 44696.2 LDB: =============== DONE WITH MIGRATION ================ 44696.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44696.5 LDB: Largest compute 100 load 0.039269 is 13.1% of average load 0.300816 LDB: Average compute 0.011356 is 3.8% of average load 0.300816 LDB: TIME 44696.5 LOAD: AVG 0.300816 MAX 0.329218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44696.5 LOAD: AVG 0.300816 MAX 0.329218 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44696.5 LOAD: AVG 0.300816 MAX 0.318793 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44696.5 LDB: =============== DONE WITH MIGRATION ================ 44696.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46153000 0.508303 -48.7365 -300.037 -48.7365 85.1499 -329.585 -300.037 -329.585 -193.297 GPRESSURE: 46153000 54.7909 99.0656 -271.971 100.037 55.1998 -344.421 -237.908 -344.292 -173.037 PRESSAVG: 46153000 16.1319 -62.4112 27.43 -62.4112 -4.3718 -18.0001 27.43 -18.0001 -32.99 GPRESSAVG: 46153000 16.0095 -65.1122 27.7708 -60.5312 -4.46648 -15.1662 25.8628 -20.6472 -34.7583 TIMING: 46153000 CPU: 44698.7, 0.00890875/step Wall: 44698.7, 0.00890876/step, 9.52 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46153000 1870.3826 10418.6823 6853.9081 81.0707 -67748.1753 -583.8869 0.0000 0.0000 22069.8434 -27038.1750 311.8801 -49108.0184 -26873.4078 310.7141 -35.8795 -21.0153 311023.8109 -7.0766 -7.7384 PRESSURE: 46153500 48.3884 -122.759 -358.644 -122.759 441.35 224.322 -358.644 224.322 277.679 GPRESSURE: 46153500 248.286 -187.708 -265.196 -123.936 496.961 16.739 -295.077 165.407 78.9926 PRESSAVG: 46153500 -55.0114 12.4088 34.7821 12.4088 91.5905 -39.8964 34.7821 -39.8964 6.41783 GPRESSAVG: 46153500 -55.343 11.324 36.1223 10.956 90.1689 -39.2469 34.6254 -39.0587 6.14004 TIMING: 46153500 CPU: 44703.1, 0.00890111/step Wall: 44703.1, 0.00890111/step, 9.51059 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46153500 1889.1894 10329.0584 6866.4315 78.2251 -67977.2028 -433.4071 0.0000 0.0000 21904.1173 -27343.5881 309.5381 -49247.7054 -27177.5597 311.2352 255.8056 274.7467 309768.5175 14.3323 13.6553 PRESSURE: 46154000 -501.515 -207.046 184.649 -207.046 526.885 -228.861 184.649 -228.861 -160.837 GPRESSURE: 46154000 -493.385 -210.432 119.31 -185.852 474.322 -279.122 25.4409 -422.898 -158.417 PRESSAVG: 46154000 -52.6015 -1.71842 -16.1583 -1.71842 11.9325 -11.1266 -16.1583 -11.1266 39.5017 GPRESSAVG: 46154000 -52.2473 0.556633 -15.9459 -2.27577 10.4434 -12.4879 -14.3367 -12.562 38.8216 TIMING: 46154000 CPU: 44707.6, 0.00889389/step Wall: 44707.6, 0.00889389/step, 9.50164 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46154000 1887.5965 10389.4130 6886.8299 79.8713 -67829.4176 -634.6378 0.0000 0.0000 22028.4949 -27191.8498 311.2958 -49220.3447 -27020.0859 311.0202 -45.1558 -59.1599 310696.5981 -0.3891 -0.9941 LDB: ============= START OF LOAD BALANCING ============== 44710.4 LDB: ============== END OF LOAD BALANCING =============== 44710.4 LDB: =============== DONE WITH MIGRATION ================ 44710.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44710.8 LDB: Largest compute 280 load 0.037992 is 12.6% of average load 0.300788 LDB: Average compute 0.011325 is 3.8% of average load 0.300788 LDB: TIME 44710.8 LOAD: AVG 0.300788 MAX 0.321424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44710.8 LOAD: AVG 0.300788 MAX 0.321424 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44710.8 LOAD: AVG 0.300788 MAX 0.318812 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44710.8 LDB: =============== DONE WITH MIGRATION ================ 44710.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46154500 592.141 31.1699 -116.012 31.1699 766.855 260.331 -116.012 260.331 548.663 GPRESSURE: 46154500 568.541 89.1852 -110.512 113.128 886.71 138.735 -249.88 158.006 554.391 PRESSAVG: 46154500 1.66542 -23.3895 -6.11343 -23.3895 -2.0992 -18.006 -6.11343 -18.006 -24.2983 GPRESSAVG: 46154500 0.976741 -23.5113 -8.0811 -21.3843 -1.74224 -17.8113 -3.82017 -16.8473 -24.3257 TIMING: 46154500 CPU: 44712, 0.00890552/step Wall: 44712, 0.00890552/step, 9.51282 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46154500 1876.9335 10408.5807 6839.9730 78.7936 -67741.6359 -420.5607 0.0000 0.0000 21746.5285 -27211.3873 307.3112 -48957.9158 -27037.6518 310.4997 635.8862 669.8806 310658.5546 -8.2440 -8.3637 WRITING COORDINATES TO DCD FILE AT STEP 46155000 WRITING COORDINATES TO RESTART FILE AT STEP 46155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46155000 -8.55466 194.969 -131.394 194.969 139.787 238.298 -131.394 238.298 243.941 GPRESSURE: 46155000 -129.129 291.418 -61.4319 98.0819 202.394 357.452 -20.5977 14.066 307.805 PRESSAVG: 46155000 10.2137 -9.24827 45.8737 -9.24827 26.7723 -33.5145 45.8737 -33.5145 -15.2198 GPRESSAVG: 46155000 8.64057 -6.84355 46.8364 -10.6497 26.2325 -33.7444 44.9111 -34.7824 -16.1944 TIMING: 46155000 CPU: 44716.5, 0.00896111/step Wall: 44716.5, 0.00896111/step, 9.57096 hours remaining, 3762.855469 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: 46155000 1871.4125 10363.1620 6840.1327 72.4958 -67934.6336 -511.4820 0.0000 0.0000 22018.6724 -27280.2402 311.1570 -49298.9125 -27111.4276 310.7064 125.0577 127.0235 310485.0402 7.2554 6.2262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46155000 PRESSURE: 46155500 189.069 -197.476 -235.944 -197.476 313.166 -16.8801 -235.944 -16.8801 -504.5 GPRESSURE: 46155500 248.947 -99.4524 -285.859 -69.9222 181.32 -60.6411 -493.6 -13.7881 -374.173 PRESSAVG: 46155500 -31.011 -12.2626 1.54701 -12.2626 58.7962 32.1722 1.54701 32.1722 12.042 GPRESSAVG: 46155500 -30.4942 -15.0009 3.27909 -10.4828 58.5241 30.0552 0.523424 32.0336 13.3287 TIMING: 46155500 CPU: 44721, 0.00889591/step Wall: 44721, 0.00889591/step, 9.50009 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46155500 1901.5024 10328.6029 6872.7734 81.2963 -67960.7408 -595.7075 0.0000 0.0000 21940.5357 -27431.7376 310.0528 -49372.2733 -27251.3869 310.8454 -0.7547 18.6978 311581.2448 13.2757 13.7862 LDB: ============= START OF LOAD BALANCING ============== 44724.7 LDB: ============== END OF LOAD BALANCING =============== 44724.7 LDB: =============== DONE WITH MIGRATION ================ 44724.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44725 LDB: Largest compute 280 load 0.036996 is 12.3% of average load 0.301953 LDB: Average compute 0.011399 is 3.8% of average load 0.301953 LDB: TIME 44725 LOAD: AVG 0.301953 MAX 0.331882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44725 LOAD: AVG 0.301953 MAX 0.331882 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44725 LOAD: AVG 0.301953 MAX 0.319011 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44725 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 44725 PRESSURE: 46156000 128.239 -83.6114 19.813 -83.6114 -122.931 239.034 19.813 239.034 230.577 GPRESSURE: 46156000 245.743 -151.706 -82.5022 -27.8486 -120.761 185.824 115.177 232.179 218.295 PRESSAVG: 46156000 -17.7502 -44.5875 -4.68271 -44.5875 59.4213 51.7759 -4.68271 51.7759 18.7781 GPRESSAVG: 46156000 -19.9817 -44.3414 -4.09148 -45.1862 62.1734 50.8547 -1.13316 52.8482 19.2268 TIMING: 46156000 CPU: 44725.4, 0.008949/step Wall: 44725.4, 0.008949/step, 9.55555 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46156000 1940.0108 10350.5135 6877.4829 94.8728 -68004.7885 -646.9821 0.0000 0.0000 21984.6598 -27404.2308 310.6763 -49388.8906 -27231.5060 310.3643 78.6281 114.4260 308899.7326 20.1497 20.4728 PRESSURE: 46156500 155.968 95.2218 495.294 95.2218 -392.064 39.8259 495.294 39.8259 -286.97 GPRESSURE: 46156500 198.8 94.4233 343.59 35.5284 -417.178 -66.5263 605.591 7.14595 -221.543 PRESSAVG: 46156500 -10.8039 -50.3396 -15.3334 -50.3396 -1.51119 50.9571 -15.3334 50.9571 -24.3144 GPRESSAVG: 46156500 -10.7381 -50.707 -15.0489 -51.7132 -2.54918 51.3804 -17.363 51.4478 -24.6665 TIMING: 46156500 CPU: 44729.9, 0.00898245/step Wall: 44729.9, 0.00898245/step, 9.59002 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46156500 1891.4356 10352.6628 6882.9356 82.6953 -67685.8601 -818.7945 0.0000 0.0000 22103.7402 -27191.1850 312.3591 -49294.9252 -27019.9989 310.1672 -174.3554 -146.6402 309738.6850 -12.2098 -12.6513 PRESSURE: 46157000 -163.87 -382.243 7.06829 -382.243 300.754 308.576 7.06829 308.576 6.78322 GPRESSURE: 46157000 -241.541 -440.981 50.9082 -493.018 343.649 160.67 67.2331 142.342 136.17 PRESSAVG: 46157000 2.47749 10.0316 28.1945 10.0316 -5.35928 79.07 28.1945 79.07 -2.72383 GPRESSAVG: 46157000 3.61613 11.0633 27.207 11.0577 -6.13309 80.5152 28.8297 78.3163 -2.12535 TIMING: 46157000 CPU: 44734.4, 0.00893631/step Wall: 44734.4, 0.00893631/step, 9.53952 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46157000 1808.0028 10253.4055 6849.2087 74.7941 -67675.2002 -725.9261 0.0000 0.0000 22057.4473 -27358.2679 311.7049 -49415.7152 -27179.2541 310.3101 47.8890 79.4262 311627.7052 -1.8685 -1.5474 LDB: ============= START OF LOAD BALANCING ============== 44739 LDB: ============== END OF LOAD BALANCING =============== 44739 LDB: =============== DONE WITH MIGRATION ================ 44739 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44739.4 LDB: Largest compute 104 load 0.036695 is 12.2% of average load 0.300667 LDB: Average compute 0.011377 is 3.8% of average load 0.300667 LDB: TIME 44739.4 LOAD: AVG 0.300667 MAX 0.326667 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44739.4 LOAD: AVG 0.300667 MAX 0.326667 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44739.4 LOAD: AVG 0.300667 MAX 0.3185 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44739.4 LDB: =============== DONE WITH MIGRATION ================ 44739.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46157500 -596.599 -627.008 535.636 -627.008 217.528 -66.7984 535.636 -66.7984 -111.35 GPRESSURE: 46157500 -517.003 -464.342 456.712 -540.396 287.789 -176.431 445.953 -11.4407 -239.415 PRESSAVG: 46157500 -89.085 -62.2232 49.8394 -62.2232 7.70266 48.619 49.8394 48.619 -11.5835 GPRESSAVG: 46157500 -89.9621 -63.0643 49.8475 -63.1404 9.05107 48.2113 48.1302 48.585 -11.5277 TIMING: 46157500 CPU: 44738.8, 0.0089089/step Wall: 44738.8, 0.0089089/step, 9.50902 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46157500 1882.7239 10382.2602 6890.2315 73.0641 -67846.1136 -609.3204 0.0000 0.0000 21870.0848 -27357.0694 309.0572 -49227.1542 -27186.2384 310.8462 -163.4737 -156.2096 311228.0098 -30.9886 -30.8129 PRESSURE: 46158000 -83.97 -262.255 174.207 -262.255 654.458 -89.5773 174.207 -89.5773 531.996 GPRESSURE: 46158000 -0.875431 -426.801 144.192 -396.645 628.998 26.9017 167.265 78.6635 490.426 PRESSAVG: 46158000 -36.3994 -27.3087 86.103 -27.3087 -5.67358 -17.6462 86.103 -17.6462 -19.3528 GPRESSAVG: 46158000 -37.7269 -26.5009 86.3207 -27.3275 -7.25162 -16.7748 83.8337 -16.2128 -19.3601 TIMING: 46158000 CPU: 44743.3, 0.008912/step Wall: 44743.3, 0.008912/step, 9.51109 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46158000 1865.1101 10363.9473 6863.8482 80.9813 -67945.3075 -350.2787 0.0000 0.0000 21848.2144 -27273.4850 308.7482 -49121.6994 -27104.5035 310.3146 367.4945 372.8495 311070.2995 -20.4753 -21.4462 PRESSURE: 46158500 224.035 233.923 150.761 233.923 -163.835 -68.7566 150.761 -68.7566 155.817 GPRESSURE: 46158500 314.474 416.736 90.0903 187.423 -187.525 97.146 144.42 -68.7198 129.194 PRESSAVG: 46158500 -62.5165 25.1656 114.387 25.1656 18.5658 -50.9366 114.387 -50.9366 -25.4932 GPRESSAVG: 46158500 -63.4326 26.925 114.881 26.6726 18.1621 -51.1668 115.368 -50.1749 -26.5245 TIMING: 46158500 CPU: 44747.7, 0.00890924/step Wall: 44747.7, 0.00890924/step, 9.5069 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46158500 1884.4011 10305.5666 6831.5177 74.5411 -67748.5420 -486.0294 0.0000 0.0000 21985.9079 -27152.6370 310.6940 -49138.5449 -26982.1508 310.3354 72.0053 85.3810 312246.8403 -23.1480 -23.9317 LDB: ============= START OF LOAD BALANCING ============== 44753.3 LDB: ============== END OF LOAD BALANCING =============== 44753.3 LDB: =============== DONE WITH MIGRATION ================ 44753.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44753.6 LDB: Largest compute 280 load 0.038055 is 12.7% of average load 0.300213 LDB: Average compute 0.011378 is 3.8% of average load 0.300213 LDB: TIME 44753.6 LOAD: AVG 0.300213 MAX 0.319619 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44753.6 LOAD: AVG 0.300213 MAX 0.319619 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44753.6 LOAD: AVG 0.300213 MAX 0.317097 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44753.6 LDB: =============== DONE WITH MIGRATION ================ 44753.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46159000 574.273 200.854 352.675 200.854 322.65 -58.0458 352.675 -58.0458 -255.739 GPRESSURE: 46159000 538.262 43.8106 343.351 214.516 377.195 -102.096 110.186 -234.903 -317.451 PRESSAVG: 46159000 39.0359 -37.2271 57.191 -37.2271 26.2135 6.08081 57.191 6.08081 48.806 GPRESSAVG: 46159000 39.4189 -40.4447 58.6756 -37.6761 27.0601 4.83921 58.7545 4.65504 46.4154 TIMING: 46159000 CPU: 44752.2, 0.00894172/step Wall: 44752.2, 0.00894172/step, 9.54031 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46159000 1840.3945 10360.3721 6856.6529 82.9769 -67986.4286 -532.2422 0.0000 0.0000 22038.3101 -27339.9641 311.4345 -49378.2742 -27167.7527 311.0758 213.7279 199.3353 310205.6122 38.0184 37.6314 PRESSURE: 46159500 309.867 -122.751 261.541 -122.751 375.007 56.1505 261.541 56.1505 352.502 GPRESSURE: 46159500 271.029 -83.3944 306.442 -143 405.761 -52.3364 77.6452 121.019 325.568 PRESSAVG: 46159500 -2.15347 0.898487 90.8285 0.898487 42.4992 -13.3294 90.8285 -13.3294 -59.0978 GPRESSAVG: 46159500 -1.82131 1.52208 90.745 -0.0814332 42.0251 -13.9111 88.4223 -12.03 -59.3757 TIMING: 46159500 CPU: 44756.6, 0.00885711/step Wall: 44756.6, 0.00885711/step, 9.44881 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46159500 1849.5509 10376.0610 6830.6712 78.3611 -67911.4806 -434.4261 0.0000 0.0000 21872.9951 -27338.2674 309.0983 -49211.2625 -27169.1829 310.0176 345.7919 334.1191 310008.3843 -6.2507 -6.3906 WRITING COORDINATES TO DCD FILE AT STEP 46160000 WRITING COORDINATES TO RESTART FILE AT STEP 46160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46160000 417.283 225.719 49.65 225.719 413.186 151.44 49.65 151.44 846.256 GPRESSURE: 46160000 440.84 -79.1057 -104.957 303.342 284.835 214.343 111.432 174.421 938.917 PRESSAVG: 46160000 31.4562 41.2093 61.5367 41.2093 -50.8778 14.4798 61.5367 14.4798 7.42593 GPRESSAVG: 46160000 32.8378 39.5346 60.4886 43.5045 -51.676 16.9163 62.5974 12.2783 6.67897 TIMING: 46160000 CPU: 44761.2, 0.00903616/step Wall: 44761.2, 0.00903616/step, 9.63857 hours remaining, 3762.855469 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: 46160000 1819.6977 10303.9898 6823.7869 83.2375 -67824.9005 -620.9785 0.0000 0.0000 22060.7935 -27354.3736 311.7522 -49415.1671 -27178.8363 310.2295 558.9083 554.8641 311306.6984 -3.9985 -4.0531 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46160000 PRESSURE: 46160500 -220.401 -97.2241 195.266 -97.2241 376.165 -98.7321 195.266 -98.7321 164.758 GPRESSURE: 46160500 -88.1021 47.3139 333.816 -131.494 332.271 -64.2164 102.388 -59.6636 212.416 PRESSAVG: 46160500 -10.3086 21.9013 1.49267 21.9013 27.9779 29.8425 1.49267 29.8425 -30.8483 GPRESSAVG: 46160500 -11.1052 25.2422 3.17892 20.6616 28.6502 30.5106 3.08443 30.2737 -31.4751 TIMING: 46160500 CPU: 44765.6, 0.00891735/step Wall: 44765.6, 0.00891735/step, 9.5106 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46160500 1784.7330 10268.4982 6905.4764 76.0558 -67980.9337 -515.7407 0.0000 0.0000 22155.9879 -27305.9231 313.0975 -49461.9110 -27133.0011 309.8984 106.8406 152.1952 310380.7706 -4.3930 -4.6434 LDB: ============= START OF LOAD BALANCING ============== 44767.6 LDB: ============== END OF LOAD BALANCING =============== 44767.6 LDB: =============== DONE WITH MIGRATION ================ 44767.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44767.9 LDB: Largest compute 280 load 0.043495 is 14.4% of average load 0.301123 LDB: Average compute 0.011373 is 3.8% of average load 0.301123 LDB: TIME 44767.9 LOAD: AVG 0.301123 MAX 0.329726 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44767.9 LOAD: AVG 0.301123 MAX 0.329726 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44767.9 LOAD: AVG 0.301123 MAX 0.318914 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44767.9 LDB: =============== DONE WITH MIGRATION ================ 44767.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46161000 -179.368 693.28 56.4832 693.28 -58.543 -523.635 56.4832 -523.635 205.092 GPRESSURE: 46161000 -101.147 533.882 -13.4801 717.166 -148.825 -691.29 263.289 -455.191 305.575 PRESSAVG: 46161000 -3.87212 3.28717 73.2141 3.28717 17.8827 -14.0145 73.2141 -14.0145 8.50301 GPRESSAVG: 46161000 -3.14266 1.8641 70.1405 3.2748 16.2213 -14.8824 73.4073 -12.4312 9.57793 TIMING: 46161000 CPU: 44770.1, 0.00894381/step Wall: 44770.1, 0.00894381/step, 9.53758 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46161000 1855.7101 10465.2498 6861.7947 71.0715 -67654.8585 -764.4602 0.0000 0.0000 22070.0230 -27095.4697 311.8826 -49165.4927 -26927.5517 309.8046 -10.9397 18.5343 310146.5587 7.5045 7.5522 PRESSURE: 46161500 -269.904 -51.6605 32.5069 -51.6605 86.9353 189.34 32.5069 189.34 480.613 GPRESSURE: 46161500 -101.371 -6.43163 136.669 23.2884 3.59053 105.826 86.7558 251.132 500.856 PRESSAVG: 46161500 32.3085 14.2797 -10.4514 14.2797 -2.94445 49.9514 -10.4514 49.9514 1.78357 GPRESSAVG: 46161500 33.6097 14.6079 -11.1478 12.5109 -2.19241 50.155 -10.5936 49.7638 1.63733 TIMING: 46161500 CPU: 44774.6, 0.00893657/step Wall: 44774.6, 0.00893657/step, 9.52861 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46161500 1898.1911 10344.4370 6891.4316 79.2929 -67853.6906 -713.6912 0.0000 0.0000 22260.7613 -27093.2680 314.5781 -49354.0293 -26912.5743 311.5396 99.2147 134.3584 309882.4683 10.3825 11.0182 PRESSURE: 46162000 3.68052 -115.066 123.13 -115.066 -330.959 323.94 123.13 323.94 -460.759 GPRESSURE: 46162000 -163.299 -208.334 105.044 -110.398 -163.205 291.495 241.221 276.123 -385.717 PRESSAVG: 46162000 1.13318 25.1305 -7.69929 25.1305 -22.4407 -0.697043 -7.69929 -0.697042 -13.3848 GPRESSAVG: 46162000 0.77921 25.6098 -7.67546 28.5807 -22.5469 -0.706732 -9.23374 -1.71949 -14.506 TIMING: 46162000 CPU: 44779, 0.00889599/step Wall: 44779, 0.00889599/step, 9.48412 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46162000 1933.9149 10212.1347 6871.9050 67.5749 -67820.5327 -674.4802 0.0000 0.0000 22125.3383 -27284.1450 312.6643 -49409.4833 -27114.0456 310.4005 -262.6790 -237.4072 311259.9078 -11.5641 -12.0913 LDB: ============= START OF LOAD BALANCING ============== 44781.8 LDB: ============== END OF LOAD BALANCING =============== 44781.8 LDB: =============== DONE WITH MIGRATION ================ 44781.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44782.2 LDB: Largest compute 280 load 0.039580 is 13.1% of average load 0.302074 LDB: Average compute 0.011375 is 3.8% of average load 0.302074 LDB: TIME 44782.2 LOAD: AVG 0.302074 MAX 0.324083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44782.2 LOAD: AVG 0.302074 MAX 0.324083 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44782.2 LOAD: AVG 0.302074 MAX 0.320005 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44782.2 LDB: =============== DONE WITH MIGRATION ================ 44782.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46162500 80.0268 -70.4084 317.9 -70.4084 312.593 -175.456 317.9 -175.456 742.07 GPRESSURE: 46162500 184.139 -185.135 154.034 -168.054 308.04 -178.88 279.887 -9.1401 681.003 PRESSAVG: 46162500 -11.8649 22.4367 -16.8477 22.4367 -12.7534 -8.31511 -16.8477 -8.31511 3.8987 GPRESSAVG: 46162500 -10.8973 21.5191 -17.7783 21.0732 -11.5201 -7.91404 -17.8147 -7.00654 2.45038 TIMING: 46162500 CPU: 44783.5, 0.00894641/step Wall: 44783.5, 0.00894641/step, 9.53662 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46162500 1893.2272 10198.1903 6874.0522 74.4030 -67844.8299 -519.2010 0.0000 0.0000 22120.3077 -27203.8507 312.5932 -49324.1584 -27025.1660 310.6641 378.2298 391.0605 310350.2321 -6.9065 -6.6557 PRESSURE: 46163000 523.17 74.1672 480.949 74.1672 318.258 -116.436 480.949 -116.436 647.079 GPRESSURE: 46163000 556.084 2.48139 408.662 103.833 319.093 -28.6744 90.2567 22.7443 587.329 PRESSAVG: 46163000 4.97005 12.1246 -52.3629 12.1246 -17.1555 63.3769 -52.3629 63.3769 -6.4001 GPRESSAVG: 46163000 4.88399 13.0322 -52.042 12.2954 -17.2137 63.1633 -52.6957 63.2752 -5.65651 TIMING: 46163000 CPU: 44788, 0.00899853/step Wall: 44788, 0.00899853/step, 9.59094 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46163000 1878.5243 10375.4804 6849.8972 79.0559 -67858.9073 -495.2824 0.0000 0.0000 21920.6718 -27250.5601 309.7721 -49171.2318 -27073.0930 311.1798 496.1691 487.5023 310121.0365 -6.1952 -5.9954 PRESSURE: 46163500 426.357 -46.7196 7.73014 -46.7196 74.8797 248.013 7.73014 248.013 312.162 GPRESSURE: 46163500 361.869 49.1788 -21.31 -181.822 157.118 295.54 -65.7909 209.361 349.994 PRESSAVG: 46163500 -2.79167 -30.0262 21.0514 -30.0262 44.1992 55.8705 21.0514 55.8705 -11.264 GPRESSAVG: 46163500 -5.23934 -28.8812 22.6155 -30.3433 45.5639 56.5101 19.213 54.6221 -10.3105 TIMING: 46163500 CPU: 44792.5, 0.0089694/step Wall: 44792.5, 0.0089694/step, 9.55864 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46163500 1834.5595 10472.6215 6860.3194 63.5876 -67651.4348 -717.1342 0.0000 0.0000 21774.2620 -27363.2189 307.7031 -49137.4809 -27191.1754 309.5019 271.1327 289.6605 310836.4493 10.0479 10.0047 LDB: ============= START OF LOAD BALANCING ============== 44796.2 LDB: ============== END OF LOAD BALANCING =============== 44796.2 LDB: =============== DONE WITH MIGRATION ================ 44796.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44796.6 LDB: Largest compute 280 load 0.038141 is 12.6% of average load 0.301959 LDB: Average compute 0.011418 is 3.8% of average load 0.301959 LDB: TIME 44796.6 LOAD: AVG 0.301959 MAX 0.331146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44796.6 LOAD: AVG 0.301959 MAX 0.331146 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44796.6 LOAD: AVG 0.301959 MAX 0.319455 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44796.6 LDB: =============== DONE WITH MIGRATION ================ 44796.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46164000 -386.786 133.398 266.851 133.398 247.458 444.475 266.851 444.475 161.33 GPRESSURE: 46164000 -284.699 152.886 179.747 115.488 287.72 371.489 141.292 294.535 127.724 PRESSAVG: 46164000 -12.7637 -43.3843 -48.0018 -43.3843 36.068 7.60173 -48.0018 7.60173 -4.60541 GPRESSAVG: 46164000 -12.6475 -43.2354 -48.0071 -41.0902 35.852 8.75214 -46.9403 9.21055 -6.36585 TIMING: 46164000 CPU: 44797, 0.00897054/step Wall: 44797, 0.00897054/step, 9.55861 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46164000 1874.8106 10254.8381 6813.9939 92.5715 -67779.3427 -602.5302 0.0000 0.0000 21659.0427 -27686.6161 306.0749 -49345.6588 -27516.8420 308.5648 7.3343 43.5815 309690.0734 6.2329 5.6129 PRESSURE: 46164500 121.728 37.2751 -58.5136 37.2751 170.78 282.633 -58.5136 282.633 476.774 GPRESSURE: 46164500 262.274 -92.399 -129.518 -220.735 166.732 362.254 50.2803 43.4479 357.049 PRESSAVG: 46164500 14.6664 -88.4235 -35.2571 -88.4235 16.35 14.9276 -35.2571 14.9276 24.6254 GPRESSAVG: 46164500 14.8471 -88.0008 -36.2604 -88.2147 16.4292 15.7362 -33.549 13.7614 24.2009 TIMING: 46164500 CPU: 44801.4, 0.00893598/step Wall: 44801.4, 0.00893598/step, 9.52055 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46164500 1864.9023 10293.0213 6884.9906 80.3504 -67940.3774 -587.9463 0.0000 0.0000 21947.5070 -27457.5522 310.1513 -49405.0592 -27287.2740 309.5583 256.4275 262.0187 309707.2048 18.5473 18.4924 WRITING COORDINATES TO DCD FILE AT STEP 46165000 WRITING COORDINATES TO RESTART FILE AT STEP 46165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46165000 -30.3863 225.66 0.117374 225.66 159.109 -610.532 0.117374 -610.532 478.947 GPRESSURE: 46165000 -17.8963 -34.1813 -55.4174 51.3487 281.651 -577.932 -190.353 -392.134 426.159 PRESSAVG: 46165000 15.9982 -43.5002 -18.914 -43.5002 -27.5996 100.72 -18.914 100.72 10.5792 GPRESSAVG: 46165000 15.56 -42.842 -18.8445 -45.9196 -29.6601 101.332 -18.3781 101.853 12.2336 TIMING: 46165000 CPU: 44805.9, 0.00893044/step Wall: 44805.9, 0.00893044/step, 9.5134 hours remaining, 3762.855469 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: 46165000 1880.5202 10244.5607 6833.2747 80.9389 -67642.1241 -526.5507 0.0000 0.0000 21806.2429 -27323.1375 308.1550 -49129.3804 -27160.2538 309.0194 202.5565 229.9713 310058.6633 -0.3407 -0.6222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46165000 LDB: ============= START OF LOAD BALANCING ============== 44810.5 LDB: ============== END OF LOAD BALANCING =============== 44810.5 LDB: =============== DONE WITH MIGRATION ================ 44810.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44810.9 LDB: Largest compute 280 load 0.038270 is 12.7% of average load 0.300988 LDB: Average compute 0.011411 is 3.8% of average load 0.300988 LDB: TIME 44810.9 LOAD: AVG 0.300988 MAX 0.327936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44810.9 LOAD: AVG 0.300988 MAX 0.327936 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44810.9 LOAD: AVG 0.300988 MAX 0.318603 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44810.9 LDB: =============== DONE WITH MIGRATION ================ 44810.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46165500 -533.3 27.6404 -239.058 27.6404 -114.665 -39.0844 -239.058 -39.0844 278.235 GPRESSURE: 46165500 -250.721 242.177 -208.799 97.1106 -267.711 -169.311 -143.679 -176.878 258.373 PRESSAVG: 46165500 -76.6632 28.1241 -26.5861 28.1241 36.8103 26.6763 -26.5861 26.6763 9.87307 GPRESSAVG: 46165500 -75.6248 30.9901 -26.3915 26.3787 35.4528 27.7346 -25.9165 22.369 11.9763 TIMING: 46165500 CPU: 44810.4, 0.0090037/step Wall: 44810.4, 0.0090037/step, 9.59019 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46165500 1870.4156 10310.8757 6778.5700 92.5749 -67840.3745 -730.3953 0.0000 0.0000 21867.4504 -27650.8833 309.0200 -49518.3337 -27486.1898 309.6740 -123.2433 -86.6861 309444.3440 -9.9933 -9.3986 PRESSURE: 46166000 -441.161 174.106 -347.508 174.106 -180.818 -186.973 -347.508 -186.973 29.386 GPRESSURE: 46166000 -370.602 -29.9138 -346.07 206.629 -177.989 31.5313 -293.535 -151.745 31.4113 PRESSAVG: 46166000 0.77097 -39.7245 -21.2711 -39.7245 -25.3962 -10.4079 -21.2711 -10.4079 -6.42678 GPRESSAVG: 46166000 -1.28725 -40.5196 -19.89 -38.48 -25.481 -11.4516 -20.5619 -10.0313 -5.90496 TIMING: 46166000 CPU: 44814.8, 0.00887949/step Wall: 44814.8, 0.00887949/step, 9.45665 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46166000 1838.1079 10344.8031 6802.8513 86.8380 -67680.9574 -591.1124 0.0000 0.0000 21965.6339 -27233.8355 310.4075 -49199.4694 -27065.4627 309.1113 -197.5311 -172.3932 311512.9640 -10.3507 -10.8911 PRESSURE: 46166500 353.721 -156.295 107.657 -156.295 -129.555 130.492 107.657 130.492 220.097 GPRESSURE: 46166500 343.378 -92.735 28.8807 57.0943 -201.165 170.704 102.1 101.058 364.881 PRESSAVG: 46166500 -14.9905 78.4537 -4.34899 78.4537 22.603 50.244 -4.34899 50.244 -0.301907 GPRESSAVG: 46166500 -14.7898 79.1261 -4.79902 78.639 23.4856 49.3475 -4.30606 50.5326 -2.00562 TIMING: 46166500 CPU: 44819.3, 0.0088555/step Wall: 44819.3, 0.0088555/step, 9.42987 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46166500 1796.2868 10390.8048 6807.9315 64.7268 -67728.7595 -556.8488 0.0000 0.0000 21797.5875 -27428.2709 308.0327 -49225.8584 -27258.2279 309.2464 148.0876 169.0312 311172.0907 2.4369 2.2301 LDB: ============= START OF LOAD BALANCING ============== 44824.7 LDB: ============== END OF LOAD BALANCING =============== 44824.7 LDB: =============== DONE WITH MIGRATION ================ 44824.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44825.1 LDB: Largest compute 280 load 0.039435 is 13.1% of average load 0.300544 LDB: Average compute 0.011335 is 3.8% of average load 0.300544 LDB: TIME 44825.1 LOAD: AVG 0.300544 MAX 0.324062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44825.1 LOAD: AVG 0.300544 MAX 0.324062 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44825.1 LOAD: AVG 0.300544 MAX 0.31629 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44825.1 LDB: =============== DONE WITH MIGRATION ================ 44825.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46167000 442.462 378.886 -147.725 378.886 557.294 89.5292 -147.725 89.5292 109.109 GPRESSURE: 46167000 442.12 316.326 -40.6442 492.726 637.213 15.6752 -235.689 148.361 94.8315 PRESSAVG: 46167000 -84.2358 58.682 8.24759 58.682 69.8221 -41.0462 8.24759 -41.0462 -33.015 GPRESSAVG: 46167000 -83.6359 57.0899 10.0904 58.2748 70.7432 -41.4945 7.80514 -39.6432 -32.8836 TIMING: 46167000 CPU: 44823.7, 0.00886847/step Wall: 44823.7, 0.00886847/step, 9.44246 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46167000 1872.8650 10316.7381 6830.3644 83.6380 -67945.7764 -349.9033 0.0000 0.0000 21911.5064 -27280.5678 309.6426 -49192.0742 -27113.3234 309.0736 369.6217 391.3882 310842.9900 -15.8096 -15.2587 PRESSURE: 46167500 386.668 -118.741 306.048 -118.741 -17.3273 -274.604 306.048 -274.604 127.081 GPRESSURE: 46167500 307.914 -154.541 350.656 -51.6904 151.325 -303.917 74.912 -254.242 153.431 PRESSAVG: 46167500 -94.113 86.0888 -23.0449 86.0888 146.345 -43.8847 -23.0449 -43.8847 -24.0651 GPRESSAVG: 46167500 -95.3418 86.1538 -21.5271 87.0215 146.028 -43.4306 -25.0827 -45.4525 -22.3369 TIMING: 46167500 CPU: 44828.1, 0.00888204/step Wall: 44828.1, 0.00888203/step, 9.45567 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46167500 1879.0158 10387.1729 6860.5396 71.9092 -67748.0284 -587.5953 0.0000 0.0000 21770.0866 -27366.8995 307.6441 -49136.9862 -27199.9921 310.4119 165.4741 204.2235 310851.1145 9.3890 9.4499 PRESSURE: 46168000 -152.817 -500.166 -59.8109 -500.166 15.8596 -327.536 -59.8109 -327.536 -356.744 GPRESSURE: 46168000 -228.861 -354.385 -137.728 -302.502 55.868 -128.315 -121.816 -324.357 -305.628 PRESSAVG: 46168000 -96.8038 -41.5646 -74.376 -41.5646 134.717 -68.221 -74.376 -68.221 16.1662 GPRESSAVG: 46168000 -98.1501 -41.1571 -75.509 -41.5758 134.139 -68.6016 -76.561 -67.7542 15.1225 TIMING: 46168000 CPU: 44832.6, 0.00888953/step Wall: 44832.6, 0.00888953/step, 9.46241 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46168000 1856.6053 10442.6716 6868.5372 96.7247 -67620.9485 -624.8537 0.0000 0.0000 21726.7670 -27254.4962 307.0319 -48981.2632 -27087.8838 309.3835 -164.5672 -159.5403 311048.2413 18.0266 17.0370 PRESSURE: 46168500 -311.617 -139.133 -124.217 -139.133 288.139 -228.916 -124.217 -228.916 -38.7872 GPRESSURE: 46168500 -339.658 3.08382 -78.2736 -288.082 236.032 -316.682 13.081 -115.667 102.685 PRESSAVG: 46168500 -5.92167 1.14278 -20.8902 1.14278 41.4156 -16.6456 -20.8902 -16.6456 30.7669 GPRESSAVG: 46168500 -6.91329 -1.93921 -20.1703 0.916956 42.5808 -17.0648 -21.6633 -15.0981 29.6825 TIMING: 46168500 CPU: 44837, 0.00892068/step Wall: 44837, 0.00892068/step, 9.49432 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46168500 1903.2469 10391.7163 6788.6763 77.2112 -68034.7011 -412.6780 0.0000 0.0000 22035.5175 -27251.0107 311.3950 -49286.5282 -27080.8780 309.8444 -20.7549 -0.3139 310664.6626 22.0869 21.7833 LDB: ============= START OF LOAD BALANCING ============== 44839 LDB: ============== END OF LOAD BALANCING =============== 44839 LDB: =============== DONE WITH MIGRATION ================ 44839 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44839.3 LDB: Largest compute 280 load 0.038614 is 12.8% of average load 0.301654 LDB: Average compute 0.011380 is 3.8% of average load 0.301654 LDB: TIME 44839.3 LOAD: AVG 0.301654 MAX 0.321529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44839.3 LOAD: AVG 0.301654 MAX 0.321529 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44839.3 LOAD: AVG 0.301654 MAX 0.319146 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44839.4 LDB: =============== DONE WITH MIGRATION ================ 44839.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46169000 -431.392 108.764 -218.451 108.764 -355.551 -486.706 -218.451 -486.706 -806.616 GPRESSURE: 46169000 -457.418 57.6236 -15.1041 146.248 -331.317 -321.173 -216.583 -351.993 -701.904 PRESSAVG: 46169000 26.5548 -34.9507 -47.4444 -34.9507 -14.8885 -62.5663 -47.4444 -62.5663 4.79293 GPRESSAVG: 46169000 28.1462 -34.0308 -47.0378 -33.8468 -17.5536 -62.5459 -47.1787 -61.3504 5.60076 TIMING: 46169000 CPU: 44841.5, 0.00897669/step Wall: 44841.5, 0.00897669/step, 9.5527 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46169000 1857.6147 10395.8035 6843.4949 91.2457 -67710.2217 -698.9308 0.0000 0.0000 21814.1523 -27406.8413 308.2668 -49220.9936 -27238.6128 309.1418 -531.1864 -496.8797 311371.9434 5.4864 5.3978 PRESSURE: 46169500 -1019.34 -28.4566 -84.0032 -28.4566 -106.877 57.5216 -84.0032 57.5216 -258.695 GPRESSURE: 46169500 -931.573 -191.159 -2.88374 -7.14013 -151.491 140.659 -102.167 190.8 -206.373 PRESSAVG: 46169500 -6.30146 -46.3077 -96.9595 -46.3077 17.7972 -18.9291 -96.9595 -18.9291 -37.5111 GPRESSAVG: 46169500 -6.23862 -44.7739 -96.6175 -47.1059 18.0868 -21.4342 -95.5864 -17.6727 -38.4861 TIMING: 46169500 CPU: 44846, 0.00894826/step Wall: 44846, 0.00894826/step, 9.5212 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46169500 1960.2356 10450.1493 6804.7712 89.6873 -67645.5289 -753.5316 0.0000 0.0000 21926.2715 -27167.9457 309.8512 -49094.2172 -26985.8800 309.9974 -461.6371 -429.8123 311617.6064 -8.6718 -8.8793 WRITING COORDINATES TO DCD FILE AT STEP 46170000 WRITING COORDINATES TO RESTART FILE AT STEP 46170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46170000 126.324 89.0589 -221.582 89.0589 39.5573 22.2419 -221.582 22.2419 54.8303 GPRESSURE: 46170000 243.479 -127.745 -137.744 134.363 24.0246 -31.7695 -86.7837 -33.3216 -30.6464 PRESSAVG: 46170000 -40.6103 80.0491 -86.9671 80.0491 0.961813 -8.10967 -86.9671 -8.10967 -10.6141 GPRESSAVG: 46170000 -41.2155 80.25 -87.2706 81.7813 -0.226556 -5.75281 -85.0588 -8.93854 -9.04787 TIMING: 46170000 CPU: 44850.5, 0.00894345/step Wall: 44850.5, 0.00894345/step, 9.51483 hours remaining, 3762.855469 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: 46170000 1809.4841 10380.4316 6852.3410 81.9430 -67702.1214 -637.8455 0.0000 0.0000 22091.9411 -27123.8261 312.1924 -49215.7673 -26944.0955 311.0113 73.5707 78.9523 311886.7995 -16.7542 -16.8300 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46170000 LDB: ============= START OF LOAD BALANCING ============== 44853.3 LDB: ============== END OF LOAD BALANCING =============== 44853.3 LDB: =============== DONE WITH MIGRATION ================ 44853.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44853.7 LDB: Largest compute 113 load 0.036335 is 12.1% of average load 0.301146 LDB: Average compute 0.011358 is 3.8% of average load 0.301146 LDB: TIME 44853.7 LOAD: AVG 0.301146 MAX 0.323482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44853.7 LOAD: AVG 0.301146 MAX 0.323482 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44853.7 LOAD: AVG 0.301146 MAX 0.318941 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44853.7 LDB: =============== DONE WITH MIGRATION ================ 44853.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46170500 -40.0328 -62.3898 -397.027 -62.3898 -265.63 245.8 -397.027 245.8 -562.052 GPRESSURE: 46170500 -60.0024 -49.0266 -331.883 -23.0219 -210.334 71.4007 -459.225 -80.8122 -439.797 PRESSAVG: 46170500 -67.1403 45.4578 -49.7156 45.4578 153.488 -52.7094 -49.7156 -52.7094 11.1281 GPRESSAVG: 46170500 -65.965 45.0944 -49.6265 45.0333 152.072 -54.4036 -51.1166 -52.7489 10.4723 TIMING: 46170500 CPU: 44854.9, 0.00892782/step Wall: 44854.9, 0.00892782/step, 9.49697 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46170500 1917.3179 10355.1979 6823.6768 77.6760 -67741.5378 -692.0221 0.0000 0.0000 22054.0621 -27205.6293 311.6571 -49259.6913 -27032.7329 310.8769 -289.2383 -236.7110 311276.3996 32.4919 32.1932 PRESSURE: 46171000 178.79 -22.7786 40.3042 -22.7786 684.707 -87.4163 40.3042 -87.4163 445.591 GPRESSURE: 46171000 286.922 47.5069 -126.607 -0.508729 637.514 -63.7878 42.3082 68.6426 411.316 PRESSAVG: 46171000 0.707387 -7.52329 -4.65832 -7.52329 -19.4889 -23.2903 -4.65832 -23.2903 13.4803 GPRESSAVG: 46171000 0.352554 -6.31423 -7.4143 -7.28114 -20.0455 -24.3568 -4.72783 -23.1667 13.9786 TIMING: 46171000 CPU: 44859.4, 0.00895714/step Wall: 44859.4, 0.00895714/step, 9.52691 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46171000 1825.2321 10299.1465 6810.6440 77.4165 -68055.5422 -426.5094 0.0000 0.0000 21959.1083 -27510.5041 310.3152 -49469.6124 -27329.9450 309.6994 436.3628 445.2505 310879.3681 -1.7671 -1.9048 PRESSURE: 46171500 240.69 -182.982 105.133 -182.982 140.049 -391.67 105.133 -391.67 -431.77 GPRESSURE: 46171500 275.649 -92.8519 235.899 -25.9949 257.271 -189.131 -24.0339 -466.478 -481.31 PRESSAVG: 46171500 -24.7254 71.8269 -5.56318 71.8269 44.6725 70.5057 -5.56318 70.5057 -3.96994 GPRESSAVG: 46171500 -24.3594 72.4334 -3.33598 72.1798 44.755 70.4325 -6.44428 71.3064 -2.50921 TIMING: 46171500 CPU: 44863.9, 0.00896956/step Wall: 44863.9, 0.00896956/step, 9.53888 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46171500 1859.4625 10347.6554 6854.7991 76.1506 -67790.1141 -654.6896 0.0000 0.0000 21693.9465 -27612.7897 306.5681 -49306.7362 -27442.8642 308.4648 -17.0105 17.2034 312203.8833 5.3257 5.9621 LDB: ============= START OF LOAD BALANCING ============== 44867.6 LDB: ============== END OF LOAD BALANCING =============== 44867.6 LDB: =============== DONE WITH MIGRATION ================ 44867.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44868 LDB: Largest compute 280 load 0.037398 is 12.5% of average load 0.300212 LDB: Average compute 0.011330 is 3.8% of average load 0.300212 LDB: TIME 44868 LOAD: AVG 0.300212 MAX 0.321098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44868 LOAD: AVG 0.300212 MAX 0.321098 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44868 LOAD: AVG 0.300212 MAX 0.31819 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44868 LDB: =============== DONE WITH MIGRATION ================ 44868 Info: useSync: 1 useProxySync: 0 PRESSURE: 46172000 -501.25 50.0849 -60.4127 50.0849 -277.775 -162.134 -60.4127 -162.134 441.582 GPRESSURE: 46172000 -339.591 90.8123 166.322 189.818 -275.27 -81.4729 -147.484 -280.622 318.711 PRESSAVG: 46172000 -15.2732 16.8445 79.7019 16.8445 54.4868 103.534 79.7019 103.534 -4.539 GPRESSAVG: 46172000 -15.1722 16.5795 80.4757 16.7642 53.2167 104.273 80.2965 102.359 -4.16036 TIMING: 46172000 CPU: 44868.4, 0.00891175/step Wall: 44868.4, 0.00891175/step, 9.47616 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46172000 1872.5491 10463.1528 6903.9191 88.2407 -68184.8389 -377.8131 0.0000 0.0000 22057.0523 -27177.7380 311.6993 -49234.7903 -27006.8245 310.1928 -112.4810 -98.7165 311267.5059 11.5582 11.2947 PRESSURE: 46172500 87.6814 356.744 -47.1545 356.744 711.077 -392.739 -47.1545 -392.739 147.926 GPRESSURE: 46172500 255.283 107.797 -0.150937 351.884 683.692 -305.591 -247.54 -251.303 94.7506 PRESSAVG: 46172500 -49.4616 16.914 88.4786 16.914 77.1404 -3.7713 88.4786 -3.7713 -2.27899 GPRESSAVG: 46172500 -47.6484 16.8664 91.6951 19.1703 76.1686 -4.52453 86.6185 -1.1922 -0.574918 TIMING: 46172500 CPU: 44872.8, 0.00888356/step Wall: 44872.8, 0.00888356/step, 9.44495 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46172500 1822.9693 10449.2109 6884.8148 97.3282 -68273.2503 -161.6353 0.0000 0.0000 22142.8312 -27037.7313 312.9115 -49180.5625 -26869.6310 310.9569 315.5614 344.5753 311230.1460 8.4666 9.3151 PRESSURE: 46173000 136.946 -25.8901 315.506 -25.8901 -181.66 -139.603 315.506 -139.603 95.7335 GPRESSURE: 46173000 48.0337 -250.194 334.318 -70.7987 -65.9953 -39.9943 318.247 -250.475 165.528 PRESSAVG: 46173000 -6.43095 13.4178 -1.60821 13.4178 35.0133 -54.1155 -1.60821 -54.1155 -17.5867 GPRESSAVG: 46173000 -7.61447 11.594 -5.63935 11.0951 32.9881 -53.6056 0.546299 -53.0775 -17.5522 TIMING: 46173000 CPU: 44877.2, 0.00889062/step Wall: 44877.2, 0.00889062/step, 9.45123 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46173000 1879.3303 10326.5236 6894.3709 73.4577 -67542.0902 -616.0462 0.0000 0.0000 21941.7810 -27042.6730 310.0704 -48984.4540 -26875.1501 311.0759 17.0064 49.1889 311134.9023 3.6652 2.6071 LDB: ============= START OF LOAD BALANCING ============== 44881.9 LDB: ============== END OF LOAD BALANCING =============== 44881.9 LDB: =============== DONE WITH MIGRATION ================ 44881.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44882.2 LDB: Largest compute 2520 load 0.036261 is 12.1% of average load 0.300802 LDB: Average compute 0.011368 is 3.8% of average load 0.300802 LDB: TIME 44882.2 LOAD: AVG 0.300802 MAX 0.323566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44882.2 LOAD: AVG 0.300802 MAX 0.323566 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44882.2 LOAD: AVG 0.300802 MAX 0.318784 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44882.2 LDB: =============== DONE WITH MIGRATION ================ 44882.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46173500 -96.1968 -115.128 -73.0432 -115.128 -798.902 463.734 -73.0432 463.734 -156.594 GPRESSURE: 46173500 -159.142 -161.04 -1.43047 -114.811 -730.154 314.976 -64.0432 327.44 -118.89 PRESSAVG: 46173500 1.81354 -1.27699 2.50604 -1.27699 36.1726 -34.8734 2.50604 -34.8734 19.5962 GPRESSAVG: 46173500 3.48575 -0.624716 2.48331 -2.33629 35.8469 -34.1124 2.35269 -37.163 19.15 TIMING: 46173500 CPU: 44881.7, 0.00889867/step Wall: 44881.7, 0.00889866/step, 9.45854 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46173500 1942.1004 10334.9468 6822.6251 89.5039 -67765.0512 -657.1854 0.0000 0.0000 22005.5913 -27227.4689 310.9721 -49233.0602 -27060.9094 312.0431 -350.5645 -336.0618 311794.0990 19.1941 19.4942 PRESSURE: 46174000 -292.091 -208.957 -102.758 -208.957 -50.3873 60.9375 -102.758 60.9375 -352.46 GPRESSURE: 46174000 -325.429 -188.458 -91.2281 -59.4948 70.7077 69.672 -73.8643 126.088 -400.217 PRESSAVG: 46174000 -9.89698 -21.5102 -57.1347 -21.5102 -39.641 87.1318 -57.1347 87.1318 -29.1581 GPRESSAVG: 46174000 -8.95154 -21.675 -59.4512 -19.8577 -39.98 87.9061 -56.3646 88.3029 -30.0641 TIMING: 46174000 CPU: 44886.1, 0.00890355/step Wall: 44886.1, 0.00890356/step, 9.4625 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46174000 1819.9402 10239.8019 6864.7847 92.8344 -67733.1368 -686.6494 0.0000 0.0000 21833.4943 -27568.9307 308.5401 -49402.4250 -27386.4054 309.9401 -231.6460 -218.3125 311287.0312 -26.2320 -26.3319 PRESSURE: 46174500 421.387 157.451 -195.256 157.451 -98.6731 29.2063 -195.256 29.2063 139.304 GPRESSURE: 46174500 488.598 121.481 -377.723 -22.3473 63.3306 150.661 -244.357 -142.385 34.8956 PRESSAVG: 46174500 -23.6353 21.4102 13.2377 21.4102 -21.8613 2.48334 13.2377 2.48334 18.2414 GPRESSAVG: 46174500 -22.2672 23.6882 15.0242 20.1164 -19.4979 4.17264 11.1872 2.89621 17.6849 TIMING: 46174500 CPU: 44890.6, 0.00889002/step Wall: 44890.6, 0.00889002/step, 9.44688 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46174500 1875.9623 10283.6117 6816.2859 66.4862 -67808.9803 -524.6652 0.0000 0.0000 22010.0662 -27281.2332 311.0354 -49291.2995 -27105.5782 309.5650 154.0059 195.6082 309987.8319 -9.0851 -8.0268 LDB: ============= START OF LOAD BALANCING ============== 44896.1 LDB: ============== END OF LOAD BALANCING =============== 44896.1 LDB: =============== DONE WITH MIGRATION ================ 44896.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44896.5 LDB: Largest compute 100 load 0.037494 is 12.4% of average load 0.301826 LDB: Average compute 0.011399 is 3.8% of average load 0.301826 LDB: TIME 44896.5 LOAD: AVG 0.301826 MAX 0.332932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44896.5 LOAD: AVG 0.301826 MAX 0.332932 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44896.5 LOAD: AVG 0.301826 MAX 0.319919 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44896.5 LDB: =============== DONE WITH MIGRATION ================ 44896.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46175000 WRITING COORDINATES TO RESTART FILE AT STEP 46175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46175000 -82.5487 552.424 -76.6669 552.424 -597.269 580.611 -76.6669 580.611 277.117 GPRESSURE: 46175000 -69.8546 98.8995 52.3953 342.801 -611.569 492.242 95.9824 645.205 382.396 PRESSAVG: 46175000 60.0938 12.4627 37.2587 12.4627 -11.8222 51.1425 37.2587 51.1425 0.0577328 GPRESSAVG: 46175000 58.0718 11.5018 36.5504 12.4266 -12.831 50.3931 36.6055 53.3096 -0.238499 TIMING: 46175000 CPU: 44895.1, 0.00899865/step Wall: 44895.1, 0.00899865/step, 9.56107 hours remaining, 3762.855469 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: 46175000 1829.9893 10368.4159 6840.4606 84.2177 -67696.7032 -726.2968 0.0000 0.0000 22063.9886 -27235.9280 311.7974 -49299.9166 -27060.4853 310.7726 -134.2336 -99.6759 310360.9026 16.1098 15.0008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46175000 PRESSURE: 46175500 -222.563 511.35 488.685 511.35 375.195 -290.33 488.685 -290.33 359.086 GPRESSURE: 46175500 -132.286 409.918 296.52 339.28 529.022 -340.295 515.465 -299.603 180.471 PRESSAVG: 46175500 4.28977 -3.77522 59.96 -3.77522 53.9049 26.5886 59.96 26.5886 -20.6529 GPRESSAVG: 46175500 3.6448 -4.979 59.0895 -5.4294 54.8249 25.4507 59.0443 26.944 -21.214 TIMING: 46175500 CPU: 44899.6, 0.00892163/step Wall: 44899.6, 0.00892163/step, 9.478 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46175500 1862.0201 10489.7442 6855.9275 90.7874 -67796.8190 -607.5604 0.0000 0.0000 21919.3584 -27186.5417 309.7535 -49105.9001 -27017.7162 311.2892 170.5730 192.4023 310204.7504 12.5139 12.4186 PRESSURE: 46176000 -165.774 346.589 179.348 346.589 -91.4465 81.324 179.348 81.324 -5.62792 GPRESSURE: 46176000 -435.266 277.312 229.011 229.016 125.155 100.444 292.778 40.6569 42.582 PRESSAVG: 46176000 4.32063 -14.7239 15.1338 -14.7239 14.43 49.8777 15.1338 49.8777 -19.8431 GPRESSAVG: 46176000 2.88768 -16.3116 16.8441 -13.6303 12.9459 49.6192 14.5588 50.4389 -21.2218 TIMING: 46176000 CPU: 44904, 0.00887501/step Wall: 44904, 0.00887501/step, 9.42723 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46176000 1842.6591 10392.8097 6841.1524 88.4570 -67673.0933 -808.7159 0.0000 0.0000 22140.9361 -27175.7948 312.8847 -49316.7309 -26987.6789 310.1669 -87.6160 -89.1761 309422.2118 -0.3642 -1.7961 PRESSURE: 46176500 -334.091 188.358 183.778 188.358 -182.189 370.73 183.778 370.73 -235.288 GPRESSURE: 46176500 -338.689 -26.9954 172.344 380.331 -186.195 401.149 246.999 438.689 -160.009 PRESSAVG: 46176500 -6.20306 -7.89917 24.886 -7.89917 72.8817 24.3464 24.886 24.3464 0.277119 GPRESSAVG: 46176500 -5.06952 -8.92596 24.212 -6.83086 72.8043 26.7503 23.077 24.4183 1.71717 TIMING: 46176500 CPU: 44908.4, 0.00883711/step Wall: 44908.4, 0.00883711/step, 9.38575 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46176500 1879.2193 10264.2781 6863.9682 88.0755 -67894.1020 -612.2856 0.0000 0.0000 22108.8836 -27301.9630 312.4318 -49410.8465 -27119.0602 311.1379 -250.5224 -228.2976 310323.3606 22.3186 23.1507 LDB: ============= START OF LOAD BALANCING ============== 44910.4 LDB: ============== END OF LOAD BALANCING =============== 44910.4 LDB: =============== DONE WITH MIGRATION ================ 44910.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44910.7 LDB: Largest compute 280 load 0.039225 is 13.0% of average load 0.301328 LDB: Average compute 0.011405 is 3.8% of average load 0.301328 LDB: TIME 44910.7 LOAD: AVG 0.301328 MAX 0.323039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44910.7 LOAD: AVG 0.301328 MAX 0.323039 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44910.7 LOAD: AVG 0.301328 MAX 0.319195 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44910.7 LDB: =============== DONE WITH MIGRATION ================ 44910.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46177000 -479.968 -243.004 315.017 -243.004 -247.991 6.11796 315.017 6.11796 526.08 GPRESSURE: 46177000 -441.798 -271.567 159.214 -94.7635 -178.738 -39.3312 337.161 152.149 446.784 PRESSAVG: 46177000 -8.21043 -38.8663 13.4013 -38.8663 25.0944 16.1803 13.4013 16.1803 17.946 GPRESSAVG: 46177000 -5.96502 -37.2639 13.3673 -40.1641 25.4631 14.8972 14.3476 15.871 17.4823 TIMING: 46177000 CPU: 44912.9, 0.008945/step Wall: 44912.9, 0.008945/step, 9.4991 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46177000 1880.6031 10361.4972 6866.0995 78.4980 -67746.5901 -564.2230 0.0000 0.0000 21775.1910 -27348.9244 307.7162 -49124.1154 -27180.5878 311.0121 -67.2930 -57.9172 310547.5723 11.6100 12.3268 PRESSURE: 46177500 -291.119 362.483 77.3189 362.483 -135.08 103.316 77.3189 103.316 691.465 GPRESSURE: 46177500 -9.39873 358.458 84.9397 192.193 -51.8017 109.608 123.861 210.51 444.648 PRESSAVG: 46177500 -54.0677 5.75746 65.9496 5.75746 51.9641 -4.7567 65.9496 -4.7567 49.3314 GPRESSAVG: 46177500 -55.2494 5.81774 65.8114 5.12749 53.1664 -1.59239 65.7698 -5.42277 49.0236 TIMING: 46177500 CPU: 44917.3, 0.00889813/step Wall: 44917.3, 0.00889813/step, 9.44809 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46177500 1842.8121 10269.7239 6786.8736 90.6715 -67766.4928 -500.2946 0.0000 0.0000 21946.3718 -27330.3346 310.1353 -49276.7064 -27167.4755 310.1893 88.4218 127.8158 311004.9649 15.7426 15.6469 PRESSURE: 46178000 -647.797 220.119 219.263 220.119 -138.446 -251.997 219.263 -251.997 116.126 GPRESSURE: 46178000 -471.493 0.966069 218.824 25.8879 -153.963 -371.622 275.497 72.4273 -75.7208 PRESSAVG: 46178000 -79.0662 -58.2851 9.54795 -58.2851 32.5814 -40.2336 9.54795 -40.2336 19.11 GPRESSAVG: 46178000 -79.6703 -59.7861 10.2809 -57.7723 32.7409 -42.1443 9.40171 -38.768 19.4227 TIMING: 46178000 CPU: 44921.8, 0.00884728/step Wall: 44921.8, 0.00884728/step, 9.39287 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46178000 1894.5075 10356.1986 6832.0204 78.8103 -67557.6793 -702.0755 0.0000 0.0000 21970.9796 -27127.2384 310.4830 -49098.2180 -26948.5800 310.8416 -223.3724 -233.7256 311001.4513 -9.1249 -9.1689 LDB: ============= START OF LOAD BALANCING ============== 44924.6 LDB: ============== END OF LOAD BALANCING =============== 44924.6 LDB: =============== DONE WITH MIGRATION ================ 44924.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44924.9 LDB: Largest compute 280 load 0.039391 is 13.1% of average load 0.300248 LDB: Average compute 0.011358 is 3.8% of average load 0.300248 LDB: TIME 44924.9 LOAD: AVG 0.300248 MAX 0.324528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44924.9 LOAD: AVG 0.300248 MAX 0.324528 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44924.9 LOAD: AVG 0.300248 MAX 0.317728 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44924.9 LDB: =============== DONE WITH MIGRATION ================ 44924.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46178500 147.186 -68.9796 168.681 -68.9796 98.5116 -122.17 168.681 -122.17 531.65 GPRESSURE: 46178500 94.63 -79.359 35.0331 20.3055 44.2411 -199.563 109.633 -55.6183 658.11 PRESSAVG: 46178500 -68.3744 -56.5265 -5.27067 -56.5265 54.3496 3.33965 -5.27067 3.33965 3.76565 GPRESSAVG: 46178500 -68.7665 -53.7034 -5.17655 -58.1963 52.7143 5.86854 -3.9936 3.26726 6.05038 TIMING: 46178500 CPU: 44926.2, 0.00883655/step Wall: 44926.2, 0.00883655/step, 9.38024 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46178500 1852.7394 10480.9357 6868.6856 94.5283 -67800.5516 -649.8146 0.0000 0.0000 21922.7180 -27230.7591 309.8010 -49153.4771 -27052.8962 310.9376 259.1160 265.6605 310819.5277 -3.4197 -3.3339 PRESSURE: 46179000 131.538 103.493 190.314 103.493 -614.94 -260.742 190.314 -260.742 -297.877 GPRESSURE: 46179000 -59.4468 27.1043 116.133 21.9683 -497.945 -316.9 184.798 -331.936 -160.595 PRESSAVG: 46179000 -50.1058 -38.0869 8.62368 -38.0869 28.7782 1.91738 8.62368 1.91738 -8.05741 GPRESSAVG: 46179000 -49.0101 -38.1779 8.06955 -37.4434 29.2921 4.43572 7.57568 0.545595 -8.56618 TIMING: 46179000 CPU: 44930.6, 0.00886112/step Wall: 44930.6, 0.00886112/step, 9.4051 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46179000 1910.7569 10367.2765 6832.3186 89.1839 -67985.8397 -452.6992 0.0000 0.0000 21895.7846 -27343.2184 309.4204 -49239.0031 -27166.7820 310.4191 -260.4261 -239.3290 311367.2995 -9.7950 -9.4281 PRESSURE: 46179500 251.615 264.697 11.8195 264.697 332.522 390.344 11.8195 390.344 -135.727 GPRESSURE: 46179500 209.15 266.879 64.3663 294.968 399.268 496.923 185.85 284.597 -67.6055 PRESSAVG: 46179500 -90.332 -68.9302 -34.5695 -68.9302 103.893 8.62801 -34.5695 8.62801 -13.6483 GPRESSAVG: 46179500 -88.5262 -69.7849 -33.7683 -69.8134 102.273 7.46217 -36.3563 9.04994 -13.7855 TIMING: 46179500 CPU: 44935.1, 0.00890505/step Wall: 44935.1, 0.00890505/step, 9.45049 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46179500 1834.2664 10311.6564 6801.1388 73.8910 -68005.8464 -612.3382 0.0000 0.0000 22218.9693 -27378.2627 313.9875 -49597.2320 -27206.9486 310.0273 149.4700 180.2707 310909.1106 -0.0290 -0.0129 LDB: ============= START OF LOAD BALANCING ============== 44938.8 LDB: ============== END OF LOAD BALANCING =============== 44938.8 LDB: =============== DONE WITH MIGRATION ================ 44938.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44939.1 LDB: Largest compute 280 load 0.039779 is 13.2% of average load 0.302253 LDB: Average compute 0.011396 is 3.8% of average load 0.302253 LDB: TIME 44939.1 LOAD: AVG 0.302253 MAX 0.324414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44939.1 LOAD: AVG 0.302253 MAX 0.324414 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44939.1 LOAD: AVG 0.302253 MAX 0.319593 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44939.1 LDB: =============== DONE WITH MIGRATION ================ 44939.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46180000 -248.681 -47.6213 -351.87 -47.6213 -511.8 128.928 -351.87 128.928 -722.935 GPRESSURE: 46180000 -254.706 -197.757 -256.738 -238.657 -452.275 111.388 -564.083 119.104 -708.683 PRESSAVG: 46180000 -18.6161 1.32694 -49.264 1.32694 27.1699 -16.7524 -49.264 -16.7524 -16.0442 GPRESSAVG: 46180000 -17.8916 0.521961 -48.5574 2.47203 25.8666 -15.4717 -50.9159 -16.9544 -16.8357 TIMING: 46180000 CPU: 44939.5, 0.00883059/step Wall: 44939.5, 0.00883058/step, 9.37023 hours remaining, 3762.855469 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: 46180000 1822.3236 10312.5113 6829.3888 79.3274 -67448.8017 -791.0007 0.0000 0.0000 21876.6659 -27319.5854 309.1502 -49196.2513 -27153.6872 310.4053 -494.4723 -471.8880 311080.8394 -2.4968 -2.9535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46180000 WRITING COORDINATES TO DCD FILE AT STEP 46180000 WRITING COORDINATES TO RESTART FILE AT STEP 46180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46180500 309.183 220.307 -138.69 220.307 529.971 -247.994 -138.69 -247.994 516.023 GPRESSURE: 46180500 424.494 248.345 -79.0015 256.755 583.291 -313.824 -249.958 -299.923 442.728 PRESSAVG: 46180500 5.09526 -15.3185 -78.6905 -15.3185 -43.919 -41.7709 -78.6905 -41.7709 -22.5779 GPRESSAVG: 46180500 4.70519 -13.4812 -79.5005 -13.9203 -44.5392 -42.678 -76.576 -44.0946 -23.418 TIMING: 46180500 CPU: 44943.9, 0.00885278/step Wall: 44943.9, 0.00885278/step, 9.39256 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46180500 1914.4825 10280.8488 6795.3461 96.3976 -67943.5392 -448.9196 0.0000 0.0000 21973.3966 -27331.9872 310.5172 -49305.3839 -27156.5957 310.2878 451.7257 483.5045 311489.6812 -20.4672 -21.0840 PRESSURE: 46181000 -212.714 -139.566 284.765 -139.566 301.616 302.579 284.765 302.579 313.622 GPRESSURE: 46181000 -53.616 -194.14 249.773 -100.218 174.777 239.842 241.024 396.778 350.407 PRESSAVG: 46181000 -0.790063 -3.01994 -17.3118 -3.01995 4.76356 15.8125 -17.3118 15.8125 9.30966 GPRESSAVG: 46181000 0.148387 -3.61168 -18.8083 -5.34888 4.18909 15.5227 -17.1484 16.6819 10.5881 TIMING: 46181000 CPU: 44948.3, 0.0089082/step Wall: 44948.3, 0.0089082/step, 9.45011 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46181000 1895.1306 10422.1837 6826.7365 82.2298 -67980.7247 -574.1648 0.0000 0.0000 22001.9777 -27326.6313 310.9211 -49328.6090 -27145.9561 310.5548 134.1748 157.1893 311682.2926 4.4277 4.9752 LDB: ============= START OF LOAD BALANCING ============== 44953 LDB: ============== END OF LOAD BALANCING =============== 44953 LDB: =============== DONE WITH MIGRATION ================ 44953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44953.3 LDB: Largest compute 280 load 0.039943 is 13.3% of average load 0.301208 LDB: Average compute 0.011366 is 3.8% of average load 0.301208 LDB: TIME 44953.4 LOAD: AVG 0.301208 MAX 0.323014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44953.4 LOAD: AVG 0.301208 MAX 0.323014 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44953.4 LOAD: AVG 0.301208 MAX 0.31908 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44953.4 LDB: =============== DONE WITH MIGRATION ================ 44953.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46181500 -178.264 -3.91461 -152.413 -3.91461 315.696 -113.605 -152.413 -113.605 496.594 GPRESSURE: 46181500 -168.632 -3.83443 -77.4479 39.9615 336.386 -63.5557 -158.275 -41.5031 442.307 PRESSAVG: 46181500 32.6846 -0.871183 -61.0911 -0.871183 -19.9294 4.54997 -61.0911 4.54997 -1.78135 GPRESSAVG: 46181500 31.6029 1.60638 -60.4991 0.602679 -17.8649 7.27785 -60.8817 5.51027 -1.18705 TIMING: 46181500 CPU: 44952.8, 0.00898007/step Wall: 44952.8, 0.00898007/step, 9.52511 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46181500 1841.1236 10289.3354 6840.1763 78.8014 -67698.6872 -662.6472 0.0000 0.0000 21720.3468 -27591.5509 306.9412 -49311.8977 -27413.0395 309.5728 211.3417 203.3536 311869.9123 3.6580 4.1836 PRESSURE: 46182000 111.091 122.833 76.4002 122.833 -305.551 142.452 76.4002 142.452 -190.31 GPRESSURE: 46182000 147.37 133.312 24.2299 254.672 -320.18 121.896 7.82287 120.07 -132.917 PRESSAVG: 46182000 -12.4442 -21.1647 -69.6992 -21.1647 35.8601 -8.48723 -69.6992 -8.48723 13.8441 GPRESSAVG: 46182000 -10.0139 -21.1937 -69.605 -20.9605 33.5243 -11.4621 -72.5515 -10.7577 14.1094 TIMING: 46182000 CPU: 44957.3, 0.00887636/step Wall: 44957.3, 0.00887635/step, 9.41387 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46182000 1926.5705 10388.8038 6830.5387 91.7361 -67669.4989 -753.1455 0.0000 0.0000 21880.5716 -27304.4239 309.2054 -49184.9954 -27134.5759 309.2529 -128.2565 -101.9093 310096.9901 12.4200 12.5399 PRESSURE: 46182500 -555.679 -87.3946 68.9171 -87.3946 -622.305 320.488 68.9171 320.488 247.919 GPRESSURE: 46182500 -602.673 -118.974 57.985 91.5364 -394.882 273.536 94.9632 294.999 147.488 PRESSAVG: 46182500 -74.2701 -40.3544 -37.018 -40.3544 28.9842 -2.09294 -37.018 -2.09294 2.92244 GPRESSAVG: 46182500 -77.3376 -40.4193 -38.5302 -39.7872 29.2463 -1.13623 -36.5985 -3.27071 1.7965 TIMING: 46182500 CPU: 44961.7, 0.00885514/step Wall: 44961.7, 0.00885515/step, 9.39014 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46182500 1899.0461 10323.2069 6806.4061 82.5543 -67520.0011 -824.0072 0.0000 0.0000 21783.9065 -27448.8883 307.8394 -49232.7947 -27278.0395 310.5509 -310.0217 -283.3556 310683.4189 -14.1212 -15.4316 LDB: ============= START OF LOAD BALANCING ============== 44967.2 LDB: ============== END OF LOAD BALANCING =============== 44967.2 LDB: =============== DONE WITH MIGRATION ================ 44967.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44967.6 LDB: Largest compute 280 load 0.039096 is 13.0% of average load 0.300945 LDB: Average compute 0.011379 is 3.8% of average load 0.300945 LDB: TIME 44967.6 LOAD: AVG 0.300945 MAX 0.327988 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44967.6 LOAD: AVG 0.300945 MAX 0.327988 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44967.6 LOAD: AVG 0.300945 MAX 0.31824 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44967.6 LDB: =============== DONE WITH MIGRATION ================ 44967.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46183000 58.859 245.544 -53.2568 245.544 188.083 158.799 -53.2568 158.799 -529.971 GPRESSURE: 46183000 9.73061 314.873 -218.106 360.188 308.815 263.572 148.194 137.716 -624.077 PRESSAVG: 46183000 -63.6354 -45.1372 5.41776 -45.1372 35.4626 -5.43637 5.41776 -5.43637 27.7912 GPRESSAVG: 46183000 -63.0472 -45.2465 7.45426 -45.4209 35.6539 -6.17693 4.00704 -6.90293 27.0292 TIMING: 46183000 CPU: 44966.2, 0.00889524/step Wall: 44966.2, 0.00889524/step, 9.43142 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46183000 1906.1551 10314.1149 6902.2593 89.6793 -67580.5596 -828.7754 0.0000 0.0000 21870.7038 -27326.4226 309.0660 -49197.1264 -27148.8384 310.2404 -94.3433 -101.8439 309936.1433 -0.1272 -0.1214 PRESSURE: 46183500 640.612 -28.9229 30.6792 -28.9229 362.328 68.7238 30.6792 68.7238 -285.727 GPRESSURE: 46183500 561.83 35.104 243.259 -47.2935 460.875 -32.4945 -31.3992 -102.144 -185.633 PRESSAVG: 46183500 -33.5207 41.3385 -37.9909 41.3385 116.79 -101.968 -37.9909 -101.968 32.7565 GPRESSAVG: 46183500 -33.9578 41.7419 -37.8265 38.9576 115.733 -102.504 -38.2228 -100.847 33.9465 TIMING: 46183500 CPU: 44970.6, 0.00886585/step Wall: 44970.6, 0.00886585/step, 9.39903 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46183500 1886.0710 10288.9662 6826.6736 77.9871 -67929.3076 -566.2172 0.0000 0.0000 21847.9223 -27567.9046 308.7440 -49415.8269 -27399.2376 309.3168 239.0710 279.0241 309303.4864 38.6754 38.5738 PRESSURE: 46184000 47.6142 95.9144 -139.869 95.9144 792.068 9.40707 -139.869 9.40707 -187.45 GPRESSURE: 46184000 113.347 348.048 -72.0055 22.173 846.373 -185.847 -172.05 -150.016 -270.324 PRESSAVG: 46184000 -19.2941 37.3101 -55.2087 37.3101 -5.25914 -77.3659 -55.2087 -77.3659 -10.1562 GPRESSAVG: 46184000 -18.0594 39.3783 -57.4312 36.7075 -4.47741 -80.238 -56.4698 -75.7448 -10.7555 TIMING: 46184000 CPU: 44975, 0.00884055/step Wall: 44975, 0.00884055/step, 9.37098 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46184000 1846.4813 10235.3779 6850.7615 92.0139 -68017.5280 -424.2644 0.0000 0.0000 21929.9903 -27487.1676 309.9038 -49417.1579 -27318.6930 309.1334 217.4108 229.7986 310750.3799 -11.5698 -11.0974 PRESSURE: 46184500 -445.214 347.819 -35.4911 347.819 -247.044 37.053 -35.4911 37.053 -27.5686 GPRESSURE: 46184500 -266.666 273.184 84.5457 388.128 -284.658 201.203 -91.9306 -16.9702 -94.2989 PRESSAVG: 46184500 -41.5947 -3.44493 28.663 -3.44493 73.7784 -75.5286 28.663 -75.5286 -4.04159 GPRESSAVG: 46184500 -42.7368 -4.82498 29.8448 -3.69927 73.2416 -75.5641 28.1564 -74.6554 -3.12999 TIMING: 46184500 CPU: 44979.4, 0.00882625/step Wall: 44979.4, 0.00882625/step, 9.3546 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46184500 1885.3014 10254.6557 6837.4381 77.0638 -67837.6937 -649.4192 0.0000 0.0000 21941.6393 -27491.0146 310.0684 -49432.6539 -27319.6600 309.6975 -239.9423 -215.2077 311021.0012 9.3807 9.1249 LDB: ============= START OF LOAD BALANCING ============== 44981.4 LDB: ============== END OF LOAD BALANCING =============== 44981.4 LDB: =============== DONE WITH MIGRATION ================ 44981.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44981.7 LDB: Largest compute 280 load 0.041010 is 13.6% of average load 0.300934 LDB: Average compute 0.011348 is 3.8% of average load 0.300934 LDB: TIME 44981.7 LOAD: AVG 0.300934 MAX 0.323112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44981.7 LOAD: AVG 0.300934 MAX 0.323112 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44981.7 LOAD: AVG 0.300934 MAX 0.318908 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44981.7 LDB: =============== DONE WITH MIGRATION ================ 44981.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46185000 WRITING COORDINATES TO RESTART FILE AT STEP 46185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46185000 404.858 -187.68 -260.792 -187.68 107.279 -366.27 -260.792 -366.27 -85.3111 GPRESSURE: 46185000 304.047 -92.0717 -269.949 -96.5154 32.4898 -434.039 -330.072 -391.27 212.902 PRESSAVG: 46185000 -72.5426 -27.5001 -16.1573 -27.5001 39.8274 -48.2 -16.1573 -48.2 -10.7385 GPRESSAVG: 46185000 -72.1532 -27.4009 -17.0337 -28.2271 40.4773 -47.0533 -14.8734 -47.3974 -10.3231 TIMING: 46185000 CPU: 44983.9, 0.00892604/step Wall: 44983.9, 0.00892604/step, 9.45913 hours remaining, 3762.855469 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: 46185000 1875.6241 10364.5427 6790.0673 68.4721 -67765.8087 -453.1129 0.0000 0.0000 21879.4623 -27240.7531 309.1897 -49120.2154 -27077.9420 309.6070 142.2755 183.1464 311087.5576 -14.4846 -13.9997 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46185000 PRESSURE: 46185500 -266.554 318.14 -146.649 318.14 -488.547 194.135 -146.649 194.135 450.156 GPRESSURE: 46185500 -229.266 76.8851 -250.172 81.2883 -487.485 39.9124 -53.0394 14.0043 469.591 PRESSAVG: 46185500 51.3242 38.1827 16.3765 38.1827 3.71451 -24.3646 16.3765 -24.3646 4.75828 GPRESSAVG: 46185500 50.0003 35.9549 16.5321 37.0811 5.35136 -25.0258 15.7961 -23.7654 4.12591 TIMING: 46185500 CPU: 44988.3, 0.0088789/step Wall: 44988.3, 0.0088789/step, 9.40793 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46185500 1881.7302 10382.6316 6916.3822 78.2556 -67731.8931 -464.1747 0.0000 0.0000 22188.8040 -26748.2641 313.5612 -48937.0682 -26582.2764 312.4355 -101.6480 -82.3868 312730.2595 19.9323 19.8258 PRESSURE: 46186000 103.891 -157.283 -98.2923 -157.283 -527.001 568.167 -98.2923 568.167 -970.736 GPRESSURE: 46186000 -82.6639 -280.451 -6.8033 -184.513 -335.779 526.47 -281.949 425.121 -931.126 PRESSAVG: 46186000 -45.9233 8.58816 29.9408 8.58816 41.1868 24.234 29.9408 24.234 17.1843 GPRESSAVG: 46186000 -47.7756 10.6084 33.2384 8.24212 38.4809 23.6024 29.5573 24.7994 16.9621 TIMING: 46186000 CPU: 44992.8, 0.00885913/step Wall: 44992.8, 0.00885913/step, 9.38575 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46186000 1860.3561 10511.2916 6900.0272 83.4264 -67716.3013 -531.5556 0.0000 0.0000 21927.2886 -26965.4670 309.8656 -48892.7556 -26792.9068 312.1175 -464.6155 -449.8564 312398.7856 4.1492 2.5558 LDB: ============= START OF LOAD BALANCING ============== 44995.6 LDB: ============== END OF LOAD BALANCING =============== 44995.6 LDB: =============== DONE WITH MIGRATION ================ 44995.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 44995.9 LDB: Largest compute 93 load 0.039070 is 13.1% of average load 0.298964 LDB: Average compute 0.011274 is 3.8% of average load 0.298964 LDB: TIME 44995.9 LOAD: AVG 0.298964 MAX 0.320806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 44995.9 LOAD: AVG 0.298964 MAX 0.320806 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 44995.9 LOAD: AVG 0.298964 MAX 0.315037 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 44995.9 LDB: =============== DONE WITH MIGRATION ================ 44995.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46186500 73.4515 -34.184 145.514 -34.184 -404.855 223.821 145.514 223.821 -46.1213 GPRESSURE: 46186500 -86.7337 -33.4661 -45.3245 35.1769 -326.438 354.462 166.926 265.246 9.43305 PRESSAVG: 46186500 -61.5915 38.1904 -37.0306 38.1904 57.2032 -20.7941 -37.0306 -20.7941 -14.7075 GPRESSAVG: 46186500 -61.4043 39.7106 -36.9293 36.5283 55.8407 -20.8107 -38.2428 -20.5708 -15.784 TIMING: 46186500 CPU: 44997.2, 0.00887623/step Wall: 44997.2, 0.00887623/step, 9.40264 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46186500 1904.9577 10497.5659 6884.1135 88.7895 -67995.7711 -469.4070 0.0000 0.0000 21991.2633 -27098.4883 310.7696 -49089.7516 -26920.7197 311.7981 -125.8416 -134.5796 310846.7381 -6.3653 -7.1158 PRESSURE: 46187000 906.75 -35.5145 128.711 -35.5145 395.019 109.77 128.711 109.77 -442.958 GPRESSURE: 46187000 790.584 39.5868 126.752 -145.225 323.991 102.352 14.5626 193.905 -217.971 PRESSAVG: 46187000 94.7724 -26.5055 39.6512 -26.5055 -44.5476 -21.1583 39.6512 -21.1583 -9.42151 GPRESSAVG: 46187000 95.9015 -25.4489 40.78 -26.8372 -43.1258 -21.6453 38.0745 -21.6438 -9.16989 TIMING: 46187000 CPU: 45001.6, 0.008853/step Wall: 45001.6, 0.008853/step, 9.3768 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46187000 1825.9490 10311.5634 6871.2917 91.2546 -67643.5448 -725.9477 0.0000 0.0000 22046.9427 -27222.4911 311.5565 -49269.4338 -27046.4449 310.8902 286.2705 298.8681 311106.0685 13.6011 14.5353 PRESSURE: 46187500 -305.281 284.641 -244.99 284.641 -464.888 -135.749 -244.99 -135.749 -483.382 GPRESSURE: 46187500 -329.439 330.593 -283.695 214.759 -390.63 45.6192 -136.505 -115.634 -486.979 PRESSAVG: 46187500 2.46525 -11.7934 -54.8332 -11.7934 62.2695 -68.877 -54.8332 -68.877 0.369668 GPRESSAVG: 46187500 3.53994 -12.0341 -57.6596 -9.77062 62.9945 -67.6201 -51.9455 -70.0244 0.358284 TIMING: 46187500 CPU: 45006.1, 0.00887515/step Wall: 45006.1, 0.00887515/step, 9.39903 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46187500 1899.9695 10397.4082 6877.6802 83.4003 -67833.5482 -600.3846 0.0000 0.0000 21852.0026 -27323.4720 308.8017 -49175.4746 -27147.3510 310.7113 -417.8502 -402.3495 311068.7070 21.7015 22.2976 LDB: ============= START OF LOAD BALANCING ============== 45009.8 LDB: ============== END OF LOAD BALANCING =============== 45009.8 LDB: =============== DONE WITH MIGRATION ================ 45009.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45010.1 LDB: Largest compute 280 load 0.042713 is 14.2% of average load 0.301429 LDB: Average compute 0.011363 is 3.8% of average load 0.301429 LDB: TIME 45010.1 LOAD: AVG 0.301429 MAX 0.323929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45010.1 LOAD: AVG 0.301429 MAX 0.323929 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45010.1 LOAD: AVG 0.301429 MAX 0.319262 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45010.1 LDB: =============== DONE WITH MIGRATION ================ 45010.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46188000 -410.898 -202.959 167.263 -202.959 -56.9863 -53.4775 167.263 -53.4775 -137.731 GPRESSURE: 46188000 -287.978 -144.147 158.862 -295.649 -155.138 87.7754 -47.6966 55.138 -159.779 PRESSAVG: 46188000 53.686 33.6039 -28.393 33.6039 -36.523 16.9024 -28.393 16.9024 16.8284 GPRESSAVG: 46188000 51.3532 33.9639 -27.9132 31.3852 -37.3853 17.8533 -29.0252 17.5706 17.0019 TIMING: 46188000 CPU: 45010.5, 0.00893493/step Wall: 45010.5, 0.00893493/step, 9.4611 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46188000 1919.5737 10278.2866 6923.1817 87.4219 -67899.1292 -564.8795 0.0000 0.0000 22140.3043 -27115.2405 312.8758 -49255.5449 -26945.5068 310.6533 -201.8718 -200.9651 310454.5829 11.3305 10.3232 PRESSURE: 46188500 212.127 77.4832 -200.549 77.4832 -215.247 -15.114 -200.549 -15.114 -27.7154 GPRESSURE: 46188500 247.382 95.6748 -219.833 -40.3645 -204.227 -13.532 -162.264 67.5144 -44.948 PRESSAVG: 46188500 76.2165 18.7314 68.2356 18.7314 -60.949 -21.8435 68.2356 -21.8435 -30.1695 GPRESSAVG: 46188500 77.3239 18.2771 67.5155 18.7839 -62.9131 -24.811 69.5279 -22.1542 -31.3431 TIMING: 46188500 CPU: 45014.9, 0.00885588/step Wall: 45014.9, 0.00885588/step, 9.37617 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46188500 1879.2708 10212.6931 6872.8041 75.2538 -67757.7244 -570.1013 0.0000 0.0000 22132.2699 -27155.5340 312.7623 -49287.8039 -26984.5171 310.1779 -10.2784 -0.5975 312404.7969 -4.9673 -5.6441 PRESSURE: 46189000 337.96 82.8318 -0.238612 82.8318 282.962 -68.464 -0.238612 -68.464 -99.9159 GPRESSURE: 46189000 398.444 26.5099 -74.6074 43.8467 111.463 106.957 186.214 42.5854 18.2155 PRESSAVG: 46189000 -29.802 74.203 -15.3141 74.203 -36.3373 -28.8368 -15.3141 -28.8368 -13.6972 GPRESSAVG: 46189000 -27.449 73.5311 -12.9346 74.6275 -35.4825 -29.2618 -14.4322 -29.8738 -17.5402 TIMING: 46189000 CPU: 45019.4, 0.00881156/step Wall: 45019.4, 0.00881156/step, 9.32802 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46189000 1877.6593 10426.7646 6892.9438 89.9933 -67801.1529 -594.8617 0.0000 0.0000 22001.4608 -27107.1928 310.9138 -49108.6537 -26936.1243 309.3824 173.6688 176.0408 312197.9326 -26.6122 -26.8239 LDB: ============= START OF LOAD BALANCING ============== 45024 LDB: ============== END OF LOAD BALANCING =============== 45024 LDB: =============== DONE WITH MIGRATION ================ 45024 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45024.3 LDB: Largest compute 280 load 0.035548 is 11.8% of average load 0.300157 LDB: Average compute 0.011341 is 3.8% of average load 0.300157 LDB: TIME 45024.4 LOAD: AVG 0.300157 MAX 0.329774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45024.4 LOAD: AVG 0.300157 MAX 0.329774 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45024.4 LOAD: AVG 0.300157 MAX 0.3175 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45024.4 LDB: =============== DONE WITH MIGRATION ================ 45024.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46189500 325.043 -92.6223 -697.609 -92.6223 222.687 -498.992 -697.609 -498.992 -26.0524 GPRESSURE: 46189500 293.642 -142.801 -609.052 -264.513 247.762 -388.089 -651.952 -298.067 27.7527 PRESSAVG: 46189500 9.47506 2.05688 -33.8705 2.05688 -1.6462 4.05842 -33.8705 4.05843 24.0005 GPRESSAVG: 46189500 7.82416 0.93261 -35.2863 2.15444 -3.11547 6.7038 -33.971 4.47969 23.6009 TIMING: 46189500 CPU: 45023.8, 0.00895918/step Wall: 45023.8, 0.00895918/step, 9.48305 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46189500 1866.0433 10326.2281 6880.1693 79.4693 -67509.8283 -612.8457 0.0000 0.0000 22020.9847 -26949.7793 311.1897 -48970.7640 -26777.7153 311.0714 173.8925 189.7190 312583.2764 10.6098 9.4365 WRITING COORDINATES TO DCD FILE AT STEP 46190000 WRITING COORDINATES TO RESTART FILE AT STEP 46190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46190000 406.779 173.837 306.225 173.837 350.062 45.6587 306.225 45.6587 -631.464 GPRESSURE: 46190000 481.846 101.785 204.856 249.607 307.962 125.037 347.119 249.344 -576.661 PRESSAVG: 46190000 37.5899 -34.0523 -0.616728 -34.0523 -70.2268 -38.1828 -0.616727 -38.1828 5.45961 GPRESSAVG: 46190000 39.9619 -34.9261 -0.879291 -32.8135 -70.3203 -37.082 0.31768 -38.0799 5.76519 TIMING: 46190000 CPU: 45028.3, 0.00887339/step Wall: 45028.3, 0.00887339/step, 9.391 hours remaining, 3762.855469 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: 46190000 1849.5023 10340.3616 6908.5327 79.5921 -67909.3369 -346.8939 0.0000 0.0000 21861.5010 -27216.7410 308.9359 -49078.2420 -27042.0075 310.1081 41.7923 71.0489 312624.8542 -9.0591 -8.1977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46190000 PRESSURE: 46190500 -437.672 -268.905 85.6222 -268.905 -466.123 329.866 85.6222 329.866 -180.688 GPRESSURE: 46190500 -324.795 -264.15 352.034 -208.416 -468.644 277.735 -35.7973 202.974 -193.7 PRESSAVG: 46190500 41.032 36.9191 1.95725 36.9191 -46.9967 -11.2543 1.95725 -11.2543 -1.02837 GPRESSAVG: 46190500 39.2536 35.4745 3.3089 36.3308 -47.6382 -14.4013 2.28683 -11.6916 -1.07176 TIMING: 46190500 CPU: 45032.7, 0.00884644/step Wall: 45032.7, 0.00884644/step, 9.36125 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46190500 1826.0504 10410.1710 6854.3749 74.9894 -67760.5539 -583.4672 0.0000 0.0000 21834.7772 -27343.6582 308.5583 -49178.4354 -27178.3132 309.8848 -361.4943 -329.0464 312051.8340 -2.3310 -3.1521 LDB: ============= START OF LOAD BALANCING ============== 45038.2 LDB: ============== END OF LOAD BALANCING =============== 45038.2 LDB: =============== DONE WITH MIGRATION ================ 45038.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45038.6 LDB: Largest compute 280 load 0.036460 is 12.1% of average load 0.300674 LDB: Average compute 0.011288 is 3.8% of average load 0.300674 LDB: TIME 45038.6 LOAD: AVG 0.300674 MAX 0.322281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45038.6 LOAD: AVG 0.300674 MAX 0.322281 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45038.6 LOAD: AVG 0.300674 MAX 0.318457 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45038.6 LDB: =============== DONE WITH MIGRATION ================ 45038.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46191000 -126.467 70.931 150.682 70.931 -292.964 -102.905 150.682 -102.905 126.501 GPRESSURE: 46191000 -119.806 -30.486 103.638 -105.129 -257.177 -54.6012 218.311 64.9315 44.0079 PRESSAVG: 46191000 95.3145 -3.75838 -13.0493 -3.75838 -53.7611 0.600971 -13.0493 0.600971 13.7009 GPRESSAVG: 46191000 95.183 -2.6993 -11.8346 -3.50848 -53.433 -1.2449 -9.74799 -2.30239 13.7136 TIMING: 46191000 CPU: 45037.2, 0.00894703/step Wall: 45037.2, 0.00894703/step, 9.46645 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46191000 1888.8680 10392.6826 6836.7497 83.9002 -67669.2865 -517.1581 0.0000 0.0000 21902.7106 -27081.5333 309.5183 -48984.2440 -26912.1753 309.7260 -97.6431 -110.9917 312475.8923 18.4181 18.4878 PRESSURE: 46191500 44.0998 -225.817 38.1317 -225.817 389.713 215.24 38.1317 215.24 32.6005 GPRESSURE: 46191500 62.4841 -260.623 88.7209 -223.898 386.025 40.6628 249.54 78.8803 67.6987 PRESSAVG: 46191500 77.6741 -1.06537 -24.5225 -1.06537 -55.729 -4.2991 -24.5225 -4.2991 12.1904 GPRESSAVG: 46191500 78.044 -0.222806 -23.6245 0.368121 -57.4752 -2.57279 -27.2828 -5.44325 12.7762 TIMING: 46191500 CPU: 45041.6, 0.00889697/step Wall: 45041.6, 0.00889697/step, 9.41226 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46191500 1849.7562 10308.9204 6864.0929 82.0870 -67548.9671 -690.3651 0.0000 0.0000 22048.8336 -27085.6421 311.5832 -49134.4757 -26911.6600 311.0944 155.4711 172.0692 312472.0004 11.3785 11.1150 PRESSURE: 46192000 85.0542 -431.466 -251.315 -431.466 124.282 -155.096 -251.315 -155.096 290.419 GPRESSURE: 46192000 101.221 -348.688 -85.3125 -483.804 243.733 -57.3444 -206.677 -187.105 234.341 PRESSAVG: 46192000 83.0245 27.652 -29.1222 27.652 3.10995 22.462 -29.1222 22.462 -8.91433 GPRESSAVG: 46192000 83.2128 29.6951 -30.7362 30.5454 4.58622 21.9919 -27.8522 24.917 -10.5219 TIMING: 46192000 CPU: 45046.1, 0.00889326/step Wall: 45046.1, 0.00889326/step, 9.4071 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46192000 1862.4521 10436.5877 6859.1425 71.4833 -67604.4062 -681.7135 0.0000 0.0000 21971.7473 -27084.7067 310.4939 -49056.4541 -26910.0647 311.0165 166.5851 193.0985 312611.9775 25.7400 25.7590 PRESSURE: 46192500 -122.977 160.031 -261.178 160.031 -75.8068 -316.212 -261.178 -316.212 161.571 GPRESSURE: 46192500 -111.289 48.5963 -118.325 97.363 -53.5751 -200.272 -287.305 -160.129 248.756 PRESSAVG: 46192500 36.761 -5.89697 -38.5182 -5.89697 -88.9713 38.2685 -38.5182 38.2685 -15.9984 GPRESSAVG: 46192500 35.9755 -4.68915 -35.681 -8.74972 -89.4169 38.3248 -41.3803 38.3713 -14.9943 TIMING: 46192500 CPU: 45050.5, 0.00891931/step Wall: 45050.5, 0.00891931/step, 9.43341 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46192500 1854.4112 10390.0494 6845.0684 80.6622 -67770.5599 -457.7345 0.0000 0.0000 21984.0688 -27074.0344 310.6680 -49058.1032 -26907.3015 310.8065 -12.4045 27.9640 313055.7039 -22.7362 -22.8119 LDB: ============= START OF LOAD BALANCING ============== 45052.5 LDB: ============== END OF LOAD BALANCING =============== 45052.5 LDB: =============== DONE WITH MIGRATION ================ 45052.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45052.8 LDB: Largest compute 280 load 0.038021 is 12.7% of average load 0.299146 LDB: Average compute 0.011287 is 3.8% of average load 0.299146 LDB: TIME 45052.8 LOAD: AVG 0.299146 MAX 0.332847 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45052.8 LOAD: AVG 0.299146 MAX 0.332847 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45052.8 LOAD: AVG 0.299146 MAX 0.314606 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45052.8 LDB: =============== DONE WITH MIGRATION ================ 45052.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46193000 -87.4898 169.996 -272.168 169.996 -138.268 -49.6802 -272.168 -49.6802 -520.014 GPRESSURE: 46193000 -97.3098 -3.12244 -172.068 303.246 -116.185 48.0334 -191.761 95.0264 -406.105 PRESSAVG: 46193000 42.5195 1.84484 -37.5316 1.84484 -32.2966 -0.18371 -37.5316 -0.18371 6.58312 GPRESSAVG: 46193000 43.2278 1.96968 -40.1233 2.04753 -34.8718 -1.23798 -36.8622 2.63416 8.92703 TIMING: 46193000 CPU: 45055, 0.00888725/step Wall: 45055, 0.00888725/step, 9.39827 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46193000 1890.6542 10254.3064 6850.6467 88.3084 -67647.4247 -738.9115 0.0000 0.0000 21992.1599 -27310.2606 310.7823 -49302.4204 -27142.5376 310.6939 -248.5907 -206.5334 311674.7840 5.6020 5.7610 PRESSURE: 46193500 -426.717 -141.111 212.672 -141.111 205.096 -231.334 212.672 -231.334 -465.789 GPRESSURE: 46193500 -496.623 -25.866 207.552 -118.42 127.641 -97.0129 -0.135319 -222.058 -273.69 PRESSAVG: 46193500 49.5225 36.5456 -41.5604 36.5456 -26.9651 23.8551 -41.5604 23.8551 -7.33047 GPRESSAVG: 46193500 50.2078 36.545 -40.117 38.5433 -25.3603 25.1759 -42.2989 23.4068 -10.816 TIMING: 46193500 CPU: 45059.4, 0.00886707/step Wall: 45059.4, 0.00886707/step, 9.37569 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46193500 1909.6831 10257.5763 6833.7163 88.6050 -67579.0960 -670.6219 0.0000 0.0000 22001.3088 -27158.8283 310.9116 -49160.1371 -26994.2629 309.5907 -229.1368 -214.2239 311948.1828 5.0756 4.6772 PRESSURE: 46194000 -170.498 250.066 58.0059 250.066 -236.42 -13.1631 58.0059 -13.1631 434.377 GPRESSURE: 46194000 -175.139 230.306 45.0961 167.824 -39.5206 75.8069 -32.121 -49.8371 237.163 PRESSAVG: 46194000 25.8593 -31.2914 19.3394 -31.2914 -25.3082 46.5423 19.3394 46.5423 13.9033 GPRESSAVG: 46194000 25.5364 -30.4646 17.8644 -32.9192 -24.498 47.176 20.7365 45.559 14.244 TIMING: 46194000 CPU: 45063.9, 0.00898788/step Wall: 45063.9, 0.00898788/step, 9.50219 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46194000 1890.4945 10378.6278 6800.5088 90.2163 -67773.9380 -568.9247 0.0000 0.0000 21867.6489 -27315.3664 309.0228 -49183.0153 -27135.2187 310.4965 9.1531 7.5012 312692.5056 4.8181 5.0941 LDB: ============= START OF LOAD BALANCING ============== 45066.7 LDB: ============== END OF LOAD BALANCING =============== 45066.7 LDB: =============== DONE WITH MIGRATION ================ 45066.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45067.1 LDB: Largest compute 2520 load 0.036418 is 12.1% of average load 0.301167 LDB: Average compute 0.011360 is 3.8% of average load 0.301167 LDB: TIME 45067.1 LOAD: AVG 0.301167 MAX 0.319293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45067.1 LOAD: AVG 0.301167 MAX 0.319293 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45067.1 LOAD: AVG 0.301167 MAX 0.317755 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45067.1 LDB: =============== DONE WITH MIGRATION ================ 45067.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46194500 -470.392 -15.1478 -187.441 -15.1478 -178.449 -175.595 -187.441 -175.595 392.976 GPRESSURE: 46194500 -285.604 -61.2745 -213.937 -286.799 -319.248 -82.3692 84.989 -103.9 363.159 PRESSAVG: 46194500 47.1071 36.0439 13.4528 36.0439 -73.3848 -21.6826 13.4528 -21.6826 -23.288 GPRESSAVG: 46194500 47.9637 33.989 13.0749 36.3041 -74.6144 -23.5041 15.3928 -20.713 -24.346 TIMING: 46194500 CPU: 45068.3, 0.00890185/step Wall: 45068.3, 0.00890185/step, 9.41 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46194500 1892.3925 10388.1667 6817.2575 73.6071 -67539.8739 -704.2418 0.0000 0.0000 21862.1669 -27210.5251 308.9453 -49072.6920 -27044.7080 309.5848 -85.2881 -80.5644 311438.9642 -16.5219 -16.9989 WRITING COORDINATES TO DCD FILE AT STEP 46195000 WRITING COORDINATES TO RESTART FILE AT STEP 46195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46195000 -94.9626 -175.865 207.041 -175.865 -647.722 -19.541 207.041 -19.541 395.257 GPRESSURE: 46195000 -281.612 -243.395 165.523 -164.303 -478.236 50.7456 276.347 -230.104 430.945 PRESSAVG: 46195000 -19.0318 -14.0826 4.7957 -14.0826 -18.768 -36.7871 4.7957 -36.7871 -8.96648 GPRESSAVG: 46195000 -18.8831 -14.3371 5.3164 -14.6899 -17.6384 -36.9385 2.98268 -37.5684 -7.54197 TIMING: 46195000 CPU: 45072.8, 0.00888985/step Wall: 45072.8, 0.00888985/step, 9.39608 hours remaining, 3762.855469 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: 46195000 1874.6463 10366.7485 6843.7253 94.0014 -67705.4917 -611.7698 0.0000 0.0000 21809.8205 -27328.3195 308.2056 -49138.1400 -27152.9338 310.2275 -115.8094 -109.6343 311938.9006 -15.5887 -14.6878 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46195000 PRESSURE: 46195500 363.351 319.303 -274.922 319.303 -210.805 -467.35 -274.922 -467.35 269.245 GPRESSURE: 46195500 357.059 224.173 -172.518 154.103 -145.167 -513.169 47.2571 -279.451 318.58 PRESSAVG: 46195500 58.5206 13.24 41.301 13.24 -53.0802 57.7606 41.301 57.7606 -5.60712 GPRESSAVG: 46195500 56.5389 13.8177 42.6429 10.254 -54.2816 58.2009 38.221 57.2532 -7.01666 TIMING: 46195500 CPU: 45077.3, 0.00897629/step Wall: 45077.3, 0.00897628/step, 9.48619 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46195500 1867.7924 10350.4843 6866.9377 91.0571 -67835.6738 -551.0243 0.0000 0.0000 22056.7537 -27153.6728 311.6951 -49210.4265 -26979.9692 310.4986 140.5972 176.8240 311130.2595 -0.0556 -1.5865 LDB: ============= START OF LOAD BALANCING ============== 45081 LDB: ============== END OF LOAD BALANCING =============== 45081 LDB: =============== DONE WITH MIGRATION ================ 45081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45081.4 LDB: Largest compute 280 load 0.039118 is 13.0% of average load 0.300690 LDB: Average compute 0.011336 is 3.8% of average load 0.300690 LDB: TIME 45081.4 LOAD: AVG 0.30069 MAX 0.323372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45081.4 LOAD: AVG 0.30069 MAX 0.323372 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45081.4 LOAD: AVG 0.30069 MAX 0.31865 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45081.4 LDB: =============== DONE WITH MIGRATION ================ 45081.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46196000 -31.1937 -286.34 -138.741 -286.34 340.461 -242.972 -138.741 -242.972 -922.758 GPRESSURE: 46196000 -142.007 -269.29 -96.9339 -180.774 382.814 -260.305 47.9303 -319.875 -849.369 PRESSAVG: 46196000 19.3574 -61.8609 4.13978 -61.8609 -41.4741 -40.3195 4.13978 -40.3195 -27.6828 GPRESSAVG: 46196000 19.1933 -60.4458 3.93167 -61.128 -41.1931 -40.9962 4.82692 -38.9282 -26.9202 TIMING: 46196000 CPU: 45081.8, 0.00899756/step Wall: 45081.8, 0.00899756/step, 9.50743 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46196000 1853.9218 10351.7156 6828.9186 93.4649 -67871.8140 -533.3114 0.0000 0.0000 21774.0210 -27503.0835 307.6997 -49277.1045 -27337.4817 310.0873 -204.4968 -202.8539 311066.9049 -16.5999 -16.3066 PRESSURE: 46196500 754.115 -185.437 45.0994 -185.437 637.078 24.0139 45.0994 24.0139 490.954 GPRESSURE: 46196500 717.065 -111.32 8.52221 -339.129 661.055 83.8071 91.416 41.2364 524.771 PRESSAVG: 46196500 10.3745 -35.9605 23.9339 -35.9605 24.0059 15.3821 23.9339 15.3821 6.64228 GPRESSAVG: 46196500 8.9761 -38.8111 21.533 -36.1757 22.8977 15.6662 25.0694 17.0921 6.46637 TIMING: 46196500 CPU: 45086.2, 0.00890769/step Wall: 45086.2, 0.00890769/step, 9.41122 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46196500 1885.8298 10403.2068 6877.7054 91.1037 -67983.4841 -536.8294 0.0000 0.0000 22148.4297 -27114.0381 312.9906 -49262.4678 -26935.6247 309.9860 627.3822 634.2969 310976.2471 13.6742 12.7801 PRESSURE: 46197000 604.717 121.548 26.7231 121.548 544.929 -56.8101 26.7231 -56.8101 720.545 GPRESSURE: 46197000 736.728 135.415 25.5455 177.212 458.335 -101.267 8.28702 -68.4565 706.512 PRESSAVG: 46197000 18.7966 20.5809 39.7597 20.5809 -23.9948 -42.2583 39.7597 -42.2583 5.16993 GPRESSAVG: 46197000 19.0883 21.3475 39.6408 19.7506 -24.3505 -44.2198 36.607 -44.566 5.31008 TIMING: 46197000 CPU: 45090.7, 0.00891664/step Wall: 45090.7, 0.00891664/step, 9.41944 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46197000 1848.2499 10469.2324 6842.9060 69.2763 -68086.4967 -441.1745 0.0000 0.0000 21991.8000 -27306.2066 310.7772 -49298.0066 -27126.3222 309.5776 623.3970 633.8585 310538.0428 -0.0094 0.0160 LDB: ============= START OF LOAD BALANCING ============== 45095.3 LDB: ============== END OF LOAD BALANCING =============== 45095.3 LDB: =============== DONE WITH MIGRATION ================ 45095.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45095.6 LDB: Largest compute 120 load 0.036581 is 12.2% of average load 0.300488 LDB: Average compute 0.011316 is 3.8% of average load 0.300488 LDB: TIME 45095.6 LOAD: AVG 0.300488 MAX 0.319242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45095.7 LOAD: AVG 0.300488 MAX 0.319242 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45095.7 LOAD: AVG 0.300488 MAX 0.318251 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45095.7 LDB: =============== DONE WITH MIGRATION ================ 45095.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46197500 328.844 74.4642 -219.941 74.4642 -7.86957 -160.397 -219.941 -160.397 46.7329 GPRESSURE: 46197500 310.989 -57.0103 -320.736 -58.3116 100.556 23.7807 -290.793 -127.714 67.1265 PRESSAVG: 46197500 34.9964 -19.15 29.3905 -19.15 -25.1325 -72.448 29.3905 -72.448 -20.0342 GPRESSAVG: 46197500 35.3361 -20.3329 29.8333 -17.8086 -21.6138 -72.374 31.785 -73.415 -18.5679 TIMING: 46197500 CPU: 45095.1, 0.0088744/step Wall: 45095.1, 0.0088744/step, 9.37358 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46197500 1861.9718 10319.9246 6815.6922 88.7681 -67904.3903 -420.5010 0.0000 0.0000 22019.6755 -27218.8591 311.1712 -49238.5346 -27046.8467 310.1913 122.5691 159.5572 311647.0777 -3.3901 -1.6152 PRESSURE: 46198000 352.175 -71.5304 467.462 -71.5304 130.877 166.457 467.462 166.457 36.0973 GPRESSURE: 46198000 260.617 139.846 522.46 -274.651 178.098 -12.1887 426.803 173.279 158.546 PRESSAVG: 46198000 -67.7 -5.74545 9.21264 -5.74545 19.0043 7.26871 9.21264 7.26871 13.8309 GPRESSAVG: 46198000 -68.4574 -6.22955 7.26631 -6.36246 18.5388 6.04886 12.0676 6.93459 15.0959 TIMING: 46198000 CPU: 45099.6, 0.00889261/step Wall: 45099.6, 0.00889261/step, 9.39159 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46198000 1913.7073 10341.5521 6848.2154 76.1060 -67904.1326 -390.4416 0.0000 0.0000 22092.9068 -27022.0867 312.2060 -49114.9935 -26848.8688 310.1514 173.0498 199.0867 311250.5575 -11.6216 -11.6076 PRESSURE: 46198500 -465.778 -131.483 -19.2659 -131.483 -269.715 25.4753 -19.2659 25.4753 619.795 GPRESSURE: 46198500 -296.268 148.975 36.7809 -144.698 -376.099 38.2322 -0.648861 118.088 617.11 PRESSAVG: 46198500 -62.3409 -13.9809 64.3851 -13.9809 34.5074 -20.1591 64.3851 -20.1591 15.9736 GPRESSAVG: 46198500 -62.4095 -14.1498 64.3336 -13.4246 34.1177 -21.0552 63.4257 -20.3916 16.1908 TIMING: 46198500 CPU: 45104, 0.00891535/step Wall: 45104, 0.00891535/step, 9.41436 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46198500 1821.5376 10285.4270 6784.4566 79.3510 -67440.8765 -727.5860 0.0000 0.0000 21922.4117 -27275.2786 309.7967 -49197.6902 -27089.1365 310.6284 -38.5658 -18.4188 311437.6756 -3.9533 -4.0336 LDB: ============= START OF LOAD BALANCING ============== 45109.5 LDB: ============== END OF LOAD BALANCING =============== 45109.5 LDB: =============== DONE WITH MIGRATION ================ 45109.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45109.9 LDB: Largest compute 2457 load 0.037831 is 12.6% of average load 0.300994 LDB: Average compute 0.011342 is 3.8% of average load 0.300994 LDB: TIME 45109.9 LOAD: AVG 0.300994 MAX 0.322948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45109.9 LOAD: AVG 0.300994 MAX 0.322948 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45109.9 LOAD: AVG 0.300994 MAX 0.318491 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45109.9 LDB: =============== DONE WITH MIGRATION ================ 45109.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46199000 -199.735 -264.225 345.687 -264.225 -781.233 -532.929 345.687 -532.929 -529.814 GPRESSURE: 46199000 -201.501 -229.804 252.49 -152.559 -693.611 -342.107 291.195 -622.757 -515.024 PRESSAVG: 46199000 -29.462 -47.4817 63.8594 -47.4817 -26.4365 -71.8801 63.8594 -71.8801 -8.9627 GPRESSAVG: 46199000 -28.8065 -46.7673 65.5465 -46.3303 -28.2379 -70.3681 61.8231 -73.7463 -9.28965 TIMING: 46199000 CPU: 45108.5, 0.00896355/step Wall: 45108.5, 0.00896355/step, 9.46401 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46199000 1898.3443 10319.4051 6840.7464 95.6152 -67686.7422 -589.1843 0.0000 0.0000 21899.8675 -27221.9480 309.4781 -49121.8155 -27052.3928 309.1087 -503.5940 -470.0452 311859.8349 -21.6204 -22.1114 PRESSURE: 46199500 -78.1573 -63.288 241.521 -63.288 -250.931 -32.2085 241.521 -32.2085 -13.6448 GPRESSURE: 46199500 -190.087 -33.2989 185.642 157.77 -89.8862 -90.7392 244.468 -32.3674 62.4721 PRESSAVG: 46199500 45.8859 -27.0585 7.88609 -27.0585 -37.7385 -38.9093 7.88609 -38.9093 32.5504 GPRESSAVG: 46199500 45.5614 -27.9819 7.25166 -27.8743 -34.0527 -38.3705 8.82367 -37.5582 30.0263 TIMING: 46199500 CPU: 45113, 0.00888256/step Wall: 45113, 0.00888256/step, 9.37727 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46199500 1864.1613 10349.5872 6857.1314 89.6728 -67491.3161 -664.3853 0.0000 0.0000 21886.1852 -27108.9636 309.2847 -48995.1487 -26928.1719 310.5706 -114.2443 -72.5003 312182.8750 13.5659 13.8450 WRITING COORDINATES TO DCD FILE AT STEP 46200000 WRITING COORDINATES TO RESTART FILE AT STEP 46200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46200000 688.142 -26.26 403.364 -26.26 241.547 155.079 403.364 155.079 385.723 GPRESSURE: 46200000 708.794 209.169 396.901 -217.934 246.917 138.841 437.9 157.702 381.952 PRESSAVG: 46200000 44.1398 -30.0851 62.1875 -30.0851 -26.4966 -48.328 62.1875 -48.328 -1.68715 GPRESSAVG: 46200000 45.2711 -31.1517 62.6445 -33.1318 -29.3676 -46.8829 62.1777 -50.2013 -1.37908 TIMING: 46200000 CPU: 45117.4, 0.00893878/step Wall: 45117.4, 0.00893877/step, 9.43537 hours remaining, 3762.855469 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: 46200000 1831.2937 10242.3373 6820.3811 88.6326 -67761.1196 -591.1107 0.0000 0.0000 21989.5421 -27380.0436 310.7453 -49369.5856 -27208.3391 309.9758 438.4707 445.8875 310478.8321 5.3187 4.8415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46200000 PRESSURE: 46200500 223.723 370.801 -177.512 370.801 -30.9785 126.582 -177.512 126.582 451.011 GPRESSURE: 46200500 276.878 497.288 24.6545 383.992 22.7825 95.2928 -314.918 80.5741 392.319 PRESSAVG: 46200500 27.9889 14.4717 75.4355 14.4717 22.806 -142.367 75.4355 -142.367 -9.89714 GPRESSAVG: 46200500 28.2023 15.5358 76.0312 15.6315 20.2074 -143.853 75.8634 -143.466 -10.8301 TIMING: 46200500 CPU: 45121.9, 0.00896009/step Wall: 45121.9, 0.00896009/step, 9.45663 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46200500 1904.3736 10350.3459 6901.6205 83.2081 -67705.3733 -568.5924 0.0000 0.0000 21609.0382 -27425.3794 305.3682 -49034.4176 -27267.9405 309.8226 214.5852 230.6600 310574.9572 13.6326 12.5265 LDB: ============= START OF LOAD BALANCING ============== 45123.8 LDB: ============== END OF LOAD BALANCING =============== 45123.8 LDB: =============== DONE WITH MIGRATION ================ 45123.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45124.2 LDB: Largest compute 2485 load 0.036515 is 12.1% of average load 0.300560 LDB: Average compute 0.011392 is 3.8% of average load 0.300560 LDB: TIME 45124.2 LOAD: AVG 0.30056 MAX 0.323245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45124.2 LOAD: AVG 0.30056 MAX 0.323245 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45124.2 LOAD: AVG 0.30056 MAX 0.318558 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45124.2 LDB: =============== DONE WITH MIGRATION ================ 45124.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46201000 -58.1512 -82.2941 13.4507 -82.2941 -259.516 -92.3615 13.4507 -92.3615 -363.815 GPRESSURE: 46201000 -162.029 -222.354 -78.8173 -55.8705 -196.555 -151.562 -215.265 -79.0131 -292.707 PRESSAVG: 46201000 102.362 -10.3107 -14.9858 -10.3107 0.104536 -10.9673 -14.9858 -10.9673 21.6821 GPRESSAVG: 46201000 101.496 -10.0871 -15.6562 -9.4637 -0.456826 -12.5625 -15.5791 -10.8891 23.978 TIMING: 46201000 CPU: 45126.4, 0.00890394/step Wall: 45126.4, 0.00890395/step, 9.39614 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46201000 1870.4768 10422.4109 6825.5843 85.7714 -67762.5835 -732.1699 0.0000 0.0000 21999.2863 -27291.2237 310.8830 -49290.5100 -27114.9140 309.5838 -227.1606 -217.0970 311393.2201 41.3830 41.6723 PRESSURE: 46201500 279.679 34.3925 -113.217 34.3925 -240.68 357.732 -113.217 357.732 528.154 GPRESSURE: 46201500 246.523 -7.4931 149.916 -58.5013 -179.263 347.102 -31.6107 317.736 453.889 PRESSAVG: 46201500 22.2635 29.528 16.0129 29.528 28.2911 -25.2971 16.0129 -25.2971 -6.41399 GPRESSAVG: 46201500 24.4664 28.8478 16.4399 31.398 27.7672 -25.2771 17.0569 -25.164 -7.82701 TIMING: 46201500 CPU: 45130.8, 0.00882679/step Wall: 45130.8, 0.00882679/step, 9.31349 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46201500 1891.4864 10414.8881 6831.4725 79.6759 -67788.4986 -730.0644 0.0000 0.0000 21830.3434 -27470.6967 308.4956 -49301.0401 -27304.0326 309.8062 189.0510 173.7164 310229.9447 14.7135 14.8022 PRESSURE: 46202000 380.197 -125.861 83.2301 -125.861 296.42 -203.698 83.2301 -203.698 -238.424 GPRESSURE: 46202000 368.627 -158.145 102.565 -5.87837 298.717 -190.546 -64.1551 -87.0671 -146.866 PRESSAVG: 46202000 -69.3543 45.9808 5.28463 45.9808 51.6375 -30.9842 5.28463 -30.9842 22.2938 GPRESSAVG: 46202000 -69.2461 47.2368 5.87694 44.2308 49.4787 -31.8556 6.75859 -30.196 22.9814 TIMING: 46202000 CPU: 45135.2, 0.00885144/step Wall: 45135.2, 0.00885144/step, 9.33827 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46202000 1902.7324 10337.9359 6873.0780 86.2215 -67612.6675 -724.2259 0.0000 0.0000 21832.3238 -27304.6019 308.5236 -49136.9257 -27141.3801 309.0275 146.0645 173.4928 312194.9625 1.5257 1.0713 LDB: ============= START OF LOAD BALANCING ============== 45138 LDB: ============== END OF LOAD BALANCING =============== 45138 LDB: =============== DONE WITH MIGRATION ================ 45138 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45138.4 LDB: Largest compute 100 load 0.037959 is 12.6% of average load 0.301002 LDB: Average compute 0.011354 is 3.8% of average load 0.301002 LDB: TIME 45138.4 LOAD: AVG 0.301002 MAX 0.327954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45138.4 LOAD: AVG 0.301002 MAX 0.327954 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45138.4 LOAD: AVG 0.301002 MAX 0.318074 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45138.4 LDB: =============== DONE WITH MIGRATION ================ 45138.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46202500 -97.1997 -285.208 -186.814 -285.208 655.672 -46.2575 -186.814 -46.2575 498.292 GPRESSURE: 46202500 32.2705 -373.116 -196.05 -263.081 642.403 -54.4092 -178.264 -133.122 431.583 PRESSAVG: 46202500 -46.757 -12.07 33.663 -12.07 11.5512 34.4743 33.663 34.4743 18.945 GPRESSAVG: 46202500 -48.3808 -12.4642 31.7334 -12.2684 13.6967 36.0126 34.9176 34.4042 18.4119 TIMING: 46202500 CPU: 45139.6, 0.00890539/step Wall: 45139.6, 0.00890539/step, 9.39395 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46202500 1887.0034 10319.1386 6851.4527 77.6277 -68099.4712 -329.6670 0.0000 0.0000 22106.7043 -27187.2114 312.4010 -49293.9157 -27016.5181 310.5382 352.2546 368.7522 310784.0128 -5.4203 -5.4241 PRESSURE: 46203000 13.5717 121.01 -152.817 121.01 -270.487 -78.2142 -152.817 -78.2142 -227.727 GPRESSURE: 46203000 80.6857 133.361 -163.441 77.8717 -161.069 -41.9547 -218.805 36.5874 -333.999 PRESSAVG: 46203000 -37.5029 33.9342 -2.861 33.9342 50.1467 7.19555 -2.861 7.19555 2.63466 GPRESSAVG: 46203000 -37.349 32.771 -1.99556 33.5361 52.5308 7.83027 -3.29813 7.79267 1.98891 TIMING: 46203000 CPU: 45144.1, 0.00886146/step Wall: 45144.1, 0.00886146/step, 9.34638 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46203000 1917.1586 10476.2210 6760.1031 81.1589 -67884.9267 -599.4395 0.0000 0.0000 21875.9004 -27373.8243 309.1394 -49249.7247 -27203.6255 311.0513 -161.5475 -138.1276 311678.9634 5.0928 5.7236 PRESSURE: 46203500 266.465 -117.165 -242.194 -117.165 703.15 33.8732 -242.194 33.8732 -607.177 GPRESSURE: 46203500 332.91 -106.909 -155.771 -140.854 789.244 104.484 -218.409 134.978 -690.823 PRESSAVG: 46203500 50.7843 -10.7569 -61.9094 -10.7569 -34.6865 -26.6608 -61.9094 -26.6608 0.0470974 GPRESSAVG: 46203500 49.4251 -9.88425 -59.46 -10.5146 -32.2958 -27.631 -60.8885 -24.7644 1.25747 TIMING: 46203500 CPU: 45148.5, 0.00885112/step Wall: 45148.5, 0.00885112/step, 9.33425 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46203500 1909.6208 10154.0336 6809.1337 78.5073 -67739.6422 -536.0924 0.0000 0.0000 21934.8457 -27389.5935 309.9724 -49324.4392 -27216.9663 309.2156 120.8125 143.7769 311962.0818 5.3816 6.1289 LDB: ============= START OF LOAD BALANCING ============== 45152.2 LDB: ============== END OF LOAD BALANCING =============== 45152.2 LDB: =============== DONE WITH MIGRATION ================ 45152.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45152.6 LDB: Largest compute 2560 load 0.037716 is 12.5% of average load 0.301359 LDB: Average compute 0.011338 is 3.8% of average load 0.301359 LDB: TIME 45152.6 LOAD: AVG 0.301359 MAX 0.323913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45152.6 LOAD: AVG 0.301359 MAX 0.323913 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45152.6 LOAD: AVG 0.301359 MAX 0.319109 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45152.6 LDB: =============== DONE WITH MIGRATION ================ 45152.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46204000 486.692 146.378 182.354 146.378 20.9028 245.29 182.354 245.29 741.745 GPRESSURE: 46204000 548.511 77.0606 20.011 264.493 -36.1977 219.377 114.403 168.207 774.819 PRESSAVG: 46204000 30.7922 -23.4011 -67.7451 -23.4011 -102.877 15.1198 -67.7451 15.1198 34.7627 GPRESSAVG: 46204000 30.2098 -24.6286 -69.1976 -22.7412 -103.763 12.9287 -67.6419 15.9592 33.117 TIMING: 46204000 CPU: 45153, 0.00891759/step Wall: 45153, 0.00891759/step, 9.4031 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46204000 1821.7891 10371.6963 6881.3148 70.3598 -68012.9891 -254.0274 0.0000 0.0000 22032.9234 -27088.9330 311.3584 -49121.8564 -26921.7372 309.4254 416.4465 429.0441 311598.5469 -12.4406 -13.4787 PRESSURE: 46204500 -53.7224 -58.3875 74.1213 -58.3875 -43.6731 -86.0432 74.1213 -86.0432 -461.354 GPRESSURE: 46204500 70.3648 13.2427 122.168 -0.564618 -94.9715 -88.5246 -36.6978 -76.5451 -433.573 PRESSAVG: 46204500 24.5335 26.2457 -26.9182 26.2457 -6.03423 3.21528 -26.9182 3.21528 -15.9542 GPRESSAVG: 46204500 22.0859 24.5217 -26.2503 27.333 -7.30891 0.12487 -25.9434 2.44819 -14.3006 TIMING: 46204500 CPU: 45157.4, 0.00893811/step Wall: 45157.4, 0.00893811/step, 9.4235 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46204500 1843.7866 10327.0232 6846.1103 77.8223 -67772.9310 -442.5990 0.0000 0.0000 21869.2816 -27251.5061 309.0459 -49120.7877 -27086.3897 309.7955 -186.2498 -152.7266 312786.7566 0.8483 0.1588 WRITING COORDINATES TO DCD FILE AT STEP 46205000 WRITING COORDINATES TO RESTART FILE AT STEP 46205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46205000 -591.46 -248.896 -54.1164 -248.896 -145.966 55.8547 -54.1164 55.8547 174.134 GPRESSURE: 46205000 -564.117 -234.852 43.9826 -179.821 80.0737 -12.345 187.516 -67.2576 71.8324 PRESSAVG: 46205000 -2.46914 8.78125 -58.9606 8.78125 40.7731 5.43719 -58.9606 5.43719 13.1526 GPRESSAVG: 46205000 -3.60095 7.74133 -59.1619 7.62889 41.4335 7.99327 -59.5069 4.45191 14.723 TIMING: 46205000 CPU: 45161.9, 0.0088961/step Wall: 45161.9, 0.0088961/step, 9.37797 hours remaining, 3762.855469 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: 46205000 1923.8955 10423.4178 6817.3245 80.5177 -67675.0662 -548.5856 0.0000 0.0000 21890.7873 -27087.7091 309.3498 -48978.4964 -26924.2101 309.6343 -187.7640 -137.4036 312016.2385 17.1522 17.5185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46205000 LDB: ============= START OF LOAD BALANCING ============== 45166.5 LDB: ============== END OF LOAD BALANCING =============== 45166.5 LDB: =============== DONE WITH MIGRATION ================ 45166.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45166.8 LDB: Largest compute 2469 load 0.035993 is 12.0% of average load 0.301014 LDB: Average compute 0.011338 is 3.8% of average load 0.301014 LDB: TIME 45166.8 LOAD: AVG 0.301014 MAX 0.325974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45166.8 LOAD: AVG 0.301014 MAX 0.325974 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45166.8 LOAD: AVG 0.301014 MAX 0.318511 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45166.8 LDB: =============== DONE WITH MIGRATION ================ 45166.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46205500 -101.017 132.471 199.998 132.471 -266.161 -268.957 199.998 -268.957 -407.182 GPRESSURE: 46205500 -172.818 85.8468 233.455 228.144 -91.2597 -281.316 276.448 -166.894 -463.485 PRESSAVG: 46205500 -12.1863 36.2879 70.0634 36.2879 5.99544 -15.2121 70.0634 -15.2121 -3.46647 GPRESSAVG: 46205500 -10.2848 34.6886 72.0218 34.8943 4.75096 -17.2481 70.2353 -16.6526 -3.33376 TIMING: 46205500 CPU: 45166.3, 0.00887809/step Wall: 45166.3, 0.00887809/step, 9.35775 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46205500 1873.4349 10407.0336 6929.7550 79.1537 -67726.9881 -624.0616 0.0000 0.0000 21924.5090 -27137.1634 309.8263 -49061.6724 -26969.6286 310.6092 -258.1198 -242.5210 312686.7819 -3.2191 -2.9559 PRESSURE: 46206000 -387.865 265.994 212.711 265.994 79.0552 163.686 212.711 163.686 790.06 GPRESSURE: 46206000 -268.495 237.627 179.511 303.272 149.427 330.639 229.22 258.75 699.981 PRESSAVG: 46206000 -47.4851 47.7471 78.9219 47.7471 -17.3473 16.468 78.9219 16.468 -19.931 GPRESSAVG: 46206000 -47.0777 52.0136 78.006 48.3073 -16.0459 16.012 79.6873 15.4003 -20.1145 TIMING: 46206000 CPU: 45170.8, 0.0088776/step Wall: 45170.8, 0.0088776/step, 9.35601 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46206000 1838.5484 10396.5784 6909.0288 89.8032 -67632.9837 -595.8735 0.0000 0.0000 22054.5704 -26940.3279 311.6643 -48994.8983 -26767.3544 310.2906 160.4167 193.6377 312553.8727 -28.2545 -27.7460 PRESSURE: 46206500 573.013 -252.331 -91.4028 -252.331 440.383 222.116 -91.4028 222.116 571.595 GPRESSURE: 46206500 628.554 -76.7291 -54.4993 -124.273 404.589 203.417 -135.755 398.609 644.834 PRESSAVG: 46206500 1.66632 46.2313 -9.63589 46.2313 -7.72454 -44.0318 -9.63589 -44.0318 18.1313 GPRESSAVG: 46206500 1.95446 46.8747 -9.45594 46.8662 -5.75256 -43.4418 -9.49015 -43.4409 18.3171 TIMING: 46206500 CPU: 45175.2, 0.00888729/step Wall: 45175.2, 0.00888729/step, 9.36499 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46206500 1858.3863 10335.9940 6861.2189 91.2877 -67702.0661 -463.5516 0.0000 0.0000 21929.1978 -27089.5329 309.8926 -49018.7307 -26914.8505 311.0961 528.3303 559.3257 311814.4872 4.0244 4.8397 LDB: ============= START OF LOAD BALANCING ============== 45180.7 LDB: ============== END OF LOAD BALANCING =============== 45180.7 LDB: =============== DONE WITH MIGRATION ================ 45180.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45181.1 LDB: Largest compute 280 load 0.039983 is 13.3% of average load 0.300085 LDB: Average compute 0.011316 is 3.8% of average load 0.300085 LDB: TIME 45181.1 LOAD: AVG 0.300085 MAX 0.325664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45181.1 LOAD: AVG 0.300085 MAX 0.325664 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45181.1 LOAD: AVG 0.300085 MAX 0.317951 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45181.1 LDB: =============== DONE WITH MIGRATION ================ 45181.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46207000 87.7252 24.7106 -49.7579 24.7106 91.505 103.424 -49.7579 103.424 425.957 GPRESSURE: 46207000 143.726 -197.099 100.172 -141.511 148.535 50.3618 -84.3048 107.839 255.273 PRESSAVG: 46207000 -34.5997 29.2037 -8.19519 29.2037 40.0688 -46.1806 -8.19519 -46.1806 -44.2276 GPRESSAVG: 46207000 -32.3834 30.5986 -8.03507 27.5746 39.6891 -45.9316 -3.73772 -48.2028 -44.3238 TIMING: 46207000 CPU: 45179.7, 0.00895459/step Wall: 45179.7, 0.00895459/step, 9.43466 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46207000 1851.8682 10232.5616 6829.2122 73.7197 -67750.1018 -480.9565 0.0000 0.0000 22047.3949 -27196.3018 311.5629 -49243.6967 -27012.7792 310.4696 201.7292 182.5116 312738.2954 -12.9195 -12.3393 PRESSURE: 46207500 214.132 -402.411 50.2494 -402.411 435.113 -324.078 50.2494 -324.078 690.679 GPRESSURE: 46207500 161.151 -397.942 -64.7241 -241.307 514.435 -463.121 87.3144 -71.3762 764.223 PRESSAVG: 46207500 2.55942 -6.9913 22.4974 -6.9913 -27.7704 24.3528 22.4974 24.3528 -16.7571 GPRESSAVG: 46207500 2.57043 -8.43639 22.8108 -6.95247 -27.3136 23.978 21.2106 23.915 -17.7582 TIMING: 46207500 CPU: 45184.1, 0.00892621/step Wall: 45184.1, 0.00892621/step, 9.40351 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46207500 1918.2187 10471.5810 6912.2227 86.8209 -67796.2393 -425.9464 0.0000 0.0000 21909.8043 -26923.5381 309.6185 -48833.3424 -26754.1796 310.8859 446.6414 479.9362 312026.2567 -13.9894 -14.1671 PRESSURE: 46208000 798.056 -179.933 353.05 -179.933 235.738 111.509 353.05 111.509 99.0738 GPRESSURE: 46208000 804.441 -59.406 237.747 47.3173 275.606 101.39 189.283 -174.297 68.19 PRESSAVG: 46208000 10.4628 34.2673 -13.0977 34.2673 -16.1182 7.98345 -13.0977 7.98345 30.3316 GPRESSAVG: 46208000 11.4357 35.936 -14.5327 32.9147 -15.9711 5.85691 -10.9397 8.30919 31.3886 TIMING: 46208000 CPU: 45188.6, 0.0089537/step Wall: 45188.6, 0.0089537/step, 9.43123 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46208000 1832.5684 10374.3118 6819.0618 69.1928 -67557.7645 -538.1882 0.0000 0.0000 22005.0220 -26995.7958 310.9641 -49000.8179 -26817.6388 311.4637 377.6224 382.7459 312998.6127 8.2254 8.9510 PRESSURE: 46208500 201.535 -144.946 164.97 -144.946 -61.7203 568.444 164.97 568.444 250.446 GPRESSURE: 46208500 151.908 69.5003 302.767 -175.745 -108.677 575.105 24.3029 323.161 342.299 PRESSAVG: 46208500 -2.84254 -31.0264 -11.6659 -31.0264 -18.1275 29.8969 -11.6659 29.8969 -1.90023 GPRESSAVG: 46208500 -2.85137 -31.433 -12.8016 -32.5464 -20.9092 31.7926 -11.162 28.5687 -0.191342 TIMING: 46208500 CPU: 45193.1, 0.00899436/step Wall: 45193.1, 0.00899436/step, 9.47281 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46208500 1833.2702 10252.7988 6877.1706 87.3942 -67590.6443 -568.2393 0.0000 0.0000 22007.4432 -27100.8067 310.9983 -49108.2498 -26937.5390 310.1031 130.0868 128.5101 312209.8577 -7.6234 -7.9840 LDB: ============= START OF LOAD BALANCING ============== 45195.1 LDB: ============== END OF LOAD BALANCING =============== 45195.1 LDB: =============== DONE WITH MIGRATION ================ 45195.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45195.4 LDB: Largest compute 280 load 0.040020 is 13.4% of average load 0.299684 LDB: Average compute 0.011283 is 3.8% of average load 0.299684 LDB: TIME 45195.4 LOAD: AVG 0.299684 MAX 0.317866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45195.4 LOAD: AVG 0.299684 MAX 0.317866 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45195.4 LOAD: AVG 0.299684 MAX 0.317193 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45195.4 LDB: =============== DONE WITH MIGRATION ================ 45195.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46209000 -284.149 -82.544 -52.108 -82.544 -152.122 -9.8152 -52.108 -9.8152 -614.779 GPRESSURE: 46209000 -230.439 -58.1133 -91.9076 -113.626 -263.464 51.8535 -31.5373 41.4703 -499.418 PRESSAVG: 46209000 44.4713 7.74366 15.5345 7.74366 -68.5608 -23.6132 15.5345 -23.6132 -6.58717 GPRESSAVG: 46209000 43.8318 8.81051 14.6137 7.47543 -70.0521 -25.3835 14.9733 -22.3527 -5.40148 TIMING: 46209000 CPU: 45197.6, 0.00893677/step Wall: 45197.6, 0.00893677/step, 9.41091 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46209000 1848.8351 10299.5990 6871.6221 85.9929 -67615.9469 -635.2751 0.0000 0.0000 21945.4616 -27199.7112 310.1224 -49145.1729 -27028.0102 309.6478 -350.3500 -331.1069 312542.2792 -10.2256 -10.5406 PRESSURE: 46209500 -361.678 -18.1629 -32.7205 -18.1629 184.187 149.716 -32.7205 149.716 -60.9935 GPRESSURE: 46209500 -327.07 -146.931 18.5484 -120.106 178.26 87.2028 -82.2928 141.307 -65.6899 PRESSAVG: 46209500 0.970318 -45.4493 53.0182 -45.4493 -20.9709 51.2994 53.0182 51.2994 -19.9493 GPRESSAVG: 46209500 -0.43076 -44.1943 49.4439 -45.4102 -21.8098 50.4991 53.7293 52.2767 -21.4929 TIMING: 46209500 CPU: 45202, 0.00887132/step Wall: 45202, 0.00887132/step, 9.34076 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46209500 1926.6611 10301.7800 6864.8329 86.3365 -67699.0137 -546.0891 0.0000 0.0000 21927.2736 -27138.2186 309.8654 -49065.4923 -26966.5159 310.0709 -79.4946 -71.5000 312823.6976 -13.3166 -14.5778 WRITING COORDINATES TO DCD FILE AT STEP 46210000 WRITING COORDINATES TO RESTART FILE AT STEP 46210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46210000 -486.786 242.259 -97.4167 242.259 247.694 -63.6834 -97.4167 -63.6834 80.5227 GPRESSURE: 46210000 -410.046 337.042 81.0202 241.14 285.597 -114.534 -146.3 -25.344 -68.0692 PRESSAVG: 46210000 6.9211 29.1698 -60.6998 29.1698 5.86137 -2.50283 -60.6998 -2.50283 -12.1985 GPRESSAVG: 46210000 4.35729 32.5374 -58.9573 29.9901 8.20904 -2.35132 -57.9947 -0.664306 -13.1643 TIMING: 46210000 CPU: 45206.5, 0.00897217/step Wall: 45206.5, 0.00897217/step, 9.4457 hours remaining, 3762.855469 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: 46210000 1826.9272 10257.4633 6869.9420 91.9365 -68157.5660 -304.7892 0.0000 0.0000 22003.8469 -27412.2394 310.9475 -49416.0863 -27236.4114 310.3745 -52.8564 -64.1727 312173.9671 0.1946 -0.1993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46210000 LDB: ============= START OF LOAD BALANCING ============== 45209.3 LDB: ============== END OF LOAD BALANCING =============== 45209.3 LDB: =============== DONE WITH MIGRATION ================ 45209.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45209.7 LDB: Largest compute 280 load 0.040317 is 13.5% of average load 0.299454 LDB: Average compute 0.011322 is 3.8% of average load 0.299454 LDB: TIME 45209.7 LOAD: AVG 0.299454 MAX 0.323936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45209.7 LOAD: AVG 0.299454 MAX 0.323936 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45209.7 LOAD: AVG 0.299454 MAX 0.315913 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45209.7 LDB: =============== DONE WITH MIGRATION ================ 45209.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46210500 73.4944 63.2784 63.6977 63.2784 440.255 436.591 63.6977 436.591 250.685 GPRESSURE: 46210500 265.58 203.861 61.3979 -4.17221 226.836 557.124 219.851 348.1 269.117 PRESSAVG: 46210500 3.07591 17.5955 33.9138 17.5955 -7.33563 -40.4473 33.9138 -40.4473 13.9899 GPRESSAVG: 46210500 4.18089 19.4652 33.2315 17.1148 -8.47208 -38.1536 34.5499 -41.415 13.5906 TIMING: 46210500 CPU: 45211, 0.00896114/step Wall: 45211, 0.00896114/step, 9.43285 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46210500 1823.4630 10413.7280 6865.6853 85.3964 -67905.6756 -478.1473 0.0000 0.0000 22029.6848 -27165.8654 311.3126 -49195.5502 -26999.8424 309.5400 254.8114 253.8444 312918.6072 3.2434 3.0998 PRESSURE: 46211000 -283.683 -3.33057 93.986 -3.33057 193.886 -85.592 93.986 -85.592 16.6852 GPRESSURE: 46211000 -401.984 114.848 -40.6958 14.5343 327.241 -58.9083 147.837 1.00439 46.2003 PRESSAVG: 46211000 -16.8556 18.9743 -18.6474 18.9743 41.3926 15.6219 -18.6474 15.6219 -6.47966 GPRESSAVG: 46211000 -16.1958 19.6367 -18.3261 20.6954 39.8197 13.9902 -19.5412 17.8649 -5.73185 TIMING: 46211000 CPU: 45215.4, 0.00892957/step Wall: 45215.4, 0.00892957/step, 9.39837 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46211000 1790.0461 10485.1429 6811.6099 86.4903 -67913.0951 -697.2238 0.0000 0.0000 21920.8452 -27516.1846 309.7745 -49437.0297 -27343.5921 309.9623 -24.3706 -9.5140 312231.0302 6.0191 5.9640 PRESSURE: 46211500 -209.585 0.0302362 -180.152 0.0302361 -615.718 192.61 -180.152 192.61 243.655 GPRESSURE: 46211500 -175.975 287.55 -327.405 128.928 -615.027 44.2589 4.55034 303.929 259.488 PRESSAVG: 46211500 5.07792 -18.0096 -17.9846 -18.0096 -28.7358 14.8133 -17.9846 14.8133 6.54819 GPRESSAVG: 46211500 4.18517 -15.7553 -16.7451 -19.3355 -29.3776 15.3227 -16.9475 17.6913 6.64633 TIMING: 46211500 CPU: 45219.9, 0.00891827/step Wall: 45219.9, 0.00891827/step, 9.38524 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46211500 1857.8857 10315.1872 6832.9989 76.8069 -68020.3879 -510.6516 0.0000 0.0000 22006.2744 -27441.8864 310.9818 -49448.1607 -27275.3021 309.1777 -193.8828 -177.1715 311823.2395 -5.7032 -6.1820 LDB: ============= START OF LOAD BALANCING ============== 45223.6 LDB: ============== END OF LOAD BALANCING =============== 45223.6 LDB: =============== DONE WITH MIGRATION ================ 45223.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45224 LDB: Largest compute 280 load 0.037892 is 12.6% of average load 0.299754 LDB: Average compute 0.011317 is 3.8% of average load 0.299754 LDB: TIME 45224 LOAD: AVG 0.299754 MAX 0.327178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45224 LOAD: AVG 0.299754 MAX 0.327178 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45224 LOAD: AVG 0.299754 MAX 0.317364 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45224 LDB: =============== DONE WITH MIGRATION ================ 45224 Info: useSync: 1 useProxySync: 0 PRESSURE: 46212000 -460.927 76.0243 -72.0733 76.0243 -629.425 -242.116 -72.0733 -242.116 311.66 GPRESSURE: 46212000 -354.916 145.37 -170.807 70.5345 -570.58 -362.352 57.0994 -199.298 301.039 PRESSAVG: 46212000 -28.0036 20.7909 69.9082 20.7909 -51.9909 0.850467 69.9082 0.850467 17.3621 GPRESSAVG: 46212000 -28.9776 20.396 69.2061 21.0642 -51.7803 2.32102 66.8395 0.0652715 17.1707 TIMING: 46212000 CPU: 45224.4, 0.008958/step Wall: 45224.4, 0.008958/step, 9.4258 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46212000 1894.1155 10280.6390 6853.4302 76.6679 -67907.4629 -485.2602 0.0000 0.0000 21851.3138 -27436.5567 308.7919 -49287.8705 -27270.6887 309.6242 -259.5637 -208.1523 311759.9811 -20.8775 -21.1957 PRESSURE: 46212500 1.96506 10.6246 -95.8566 10.6246 -337.465 -287.661 -95.8566 -287.661 566.876 GPRESSURE: 46212500 83.2606 20.8173 -66.4708 -85.3514 -282.265 -288.567 -199.343 -198.94 501.626 PRESSAVG: 46212500 -42.0708 34.9564 -24.5475 34.9564 18.3721 -35.3359 -24.5475 -35.3359 7.39966 GPRESSAVG: 46212500 -42.8225 35.1664 -25.3232 35.1356 19.952 -37.0067 -23.9878 -33.9359 6.10296 TIMING: 46212500 CPU: 45228.8, 0.00885858/step Wall: 45228.8, 0.00885858/step, 9.31996 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46212500 1823.2039 10437.5089 6863.5243 66.3822 -67805.5632 -602.2136 0.0000 0.0000 21918.5353 -27298.6222 309.7419 -49217.1575 -27129.9429 308.3702 77.1255 100.8739 312236.0067 -5.4330 -5.5892 PRESSURE: 46213000 -4.851 -290.732 166.611 -290.732 -7.3274 79.0958 166.611 79.0958 -46.0151 GPRESSURE: 46213000 59.1819 -198.489 147.666 -195.057 -9.22978 29.1096 327.413 151.156 -66.2874 PRESSAVG: 46213000 27.9868 53.9898 12.8382 53.9898 -61.212 -30.3719 12.8382 -30.3719 26.364 GPRESSAVG: 46213000 27.8409 54.6673 13.1864 54.9075 -61.5622 -27.027 13.23 -28.4308 27.2179 TIMING: 46213000 CPU: 45233.3, 0.00895188/step Wall: 45233.3, 0.00895188/step, 9.41688 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46213000 1845.4818 10282.4842 6924.0483 78.1768 -67934.8472 -471.6035 0.0000 0.0000 21796.7947 -27479.4650 308.0215 -49276.2596 -27303.9927 309.6432 -19.3978 -5.4451 311043.7823 -2.2871 -2.1678 LDB: ============= START OF LOAD BALANCING ============== 45237.9 LDB: ============== END OF LOAD BALANCING =============== 45237.9 LDB: =============== DONE WITH MIGRATION ================ 45237.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45238.3 LDB: Largest compute 90 load 0.037355 is 12.5% of average load 0.299457 LDB: Average compute 0.011294 is 3.8% of average load 0.299457 LDB: TIME 45238.3 LOAD: AVG 0.299457 MAX 0.32201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45238.3 LOAD: AVG 0.299457 MAX 0.32201 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45238.3 LOAD: AVG 0.299457 MAX 0.317088 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45238.3 LDB: =============== DONE WITH MIGRATION ================ 45238.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46213500 -191.807 -386.815 314.947 -386.815 218.556 204.408 314.947 204.408 -117.823 GPRESSURE: 46213500 -230.152 -437.119 447.896 -215.12 140.093 284.919 265.818 93.4576 -47.6119 PRESSAVG: 46213500 3.45508 23.9324 -1.78794 23.9324 -1.0644 5.58966 -1.78794 5.58966 -7.84234 GPRESSAVG: 46213500 3.87519 21.3957 -0.152853 26.8993 -1.31971 6.161 -4.06071 7.11121 -9.21556 TIMING: 46213500 CPU: 45237.8, 0.00894277/step Wall: 45237.8, 0.00894277/step, 9.40606 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46213500 1917.8818 10309.0014 6847.6724 69.6705 -67427.3841 -621.3051 0.0000 0.0000 21912.3854 -26992.0778 309.6550 -48904.4632 -26829.2400 309.0483 -30.3580 -45.8905 313673.7859 -1.8172 -2.2200 PRESSURE: 46214000 513.064 10.815 -168.59 10.815 591.463 308.999 -168.59 308.999 -67.5039 GPRESSURE: 46214000 445.642 15.5138 -133.433 -79.7142 528.347 354.674 -365.967 330.367 68.948 PRESSAVG: 46214000 -66.3565 -9.53322 7.97078 -9.53322 77.7139 -35.0047 7.97078 -35.0047 3.92909 GPRESSAVG: 46214000 -66.2645 -9.99382 9.09951 -9.49509 80.4674 -35.2325 8.13218 -33.4204 3.40762 TIMING: 46214000 CPU: 45242.2, 0.008827/step Wall: 45242.2, 0.008827/step, 9.28307 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46214000 1799.3997 10414.0488 6896.8474 77.6418 -67714.1125 -541.9125 0.0000 0.0000 21950.4746 -27117.6128 310.1932 -49068.0874 -26948.8599 309.7273 345.6745 347.6459 310917.3389 5.0955 5.8702 PRESSURE: 46214500 -155.926 37.1291 145.85 37.1291 -51.6863 21.9685 145.85 21.9685 312.372 GPRESSURE: 46214500 -169.022 -65.3636 78.4181 -56.5854 30.5883 24.0518 134.532 169.851 249.103 PRESSAVG: 46214500 33.739 -77.6308 17.0925 -77.6308 34.2334 -39.9114 17.0925 -39.9114 20.3149 GPRESSAVG: 46214500 33.5166 -77.116 18.0311 -76.417 32.2331 -40.4931 14.7388 -38.7045 22.0776 TIMING: 46214500 CPU: 45246.6, 0.0089196/step Wall: 45246.6, 0.0089196/step, 9.3792 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46214500 1895.6667 10290.5833 6880.0921 76.0585 -67909.0016 -372.9149 0.0000 0.0000 21776.2378 -27363.2780 307.7310 -49139.5158 -27193.9311 309.6221 34.9201 36.8897 312187.5336 29.4291 29.2758 LDB: ============= START OF LOAD BALANCING ============== 45252.1 LDB: ============== END OF LOAD BALANCING =============== 45252.1 LDB: =============== DONE WITH MIGRATION ================ 45252.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45252.5 LDB: Largest compute 280 load 0.038680 is 12.9% of average load 0.300404 LDB: Average compute 0.011313 is 3.8% of average load 0.300404 LDB: TIME 45252.5 LOAD: AVG 0.300404 MAX 0.326277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45252.5 LOAD: AVG 0.300404 MAX 0.326277 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45252.5 LOAD: AVG 0.300404 MAX 0.318116 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45252.5 LDB: =============== DONE WITH MIGRATION ================ 45252.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46215000 WRITING COORDINATES TO RESTART FILE AT STEP 46215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46215000 375.685 -330.74 47.698 -330.74 -297.026 162.218 47.698 162.218 188.075 GPRESSURE: 46215000 348.06 -394.182 22.6547 -206.071 -160.818 182.578 -16.8989 388.321 148.568 PRESSAVG: 46215000 -9.34577 -66.5269 23.2045 -66.5269 6.7519 -8.20345 23.2045 -8.20345 -8.61233 GPRESSAVG: 46215000 -9.58833 -67.4436 22.0774 -64.2814 5.36635 -8.55718 23.4439 -9.78327 -8.46163 TIMING: 46215000 CPU: 45251.1, 0.00896583/step Wall: 45251.1, 0.00896583/step, 9.42657 hours remaining, 3762.855469 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: 46215000 1886.8933 10261.2837 6868.7037 74.1993 -67906.9277 -409.3559 0.0000 0.0000 22018.7445 -27206.4591 311.1580 -49225.2036 -27034.6988 310.2888 88.9114 111.9369 312162.7207 -3.7354 -4.2279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46215000 PRESSURE: 46215500 606.432 -394.875 -4.41029 -394.875 428.976 -320.675 -4.41029 -320.675 -370.435 GPRESSURE: 46215500 540.823 -322.309 67.8375 -255.061 324.063 -302.751 -288.269 -260.24 -138.407 PRESSAVG: 46215500 4.65088 -112.697 -37.5294 -112.697 19.8123 -25.5804 -37.5294 -25.5804 -1.71395 GPRESSAVG: 46215500 4.88323 -110.839 -37.3088 -112.75 22.0045 -27.508 -39.7999 -27.1231 -1.77457 TIMING: 46215500 CPU: 45255.6, 0.00895747/step Wall: 45255.6, 0.00895747/step, 9.41654 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46215500 1851.6907 10351.3874 6896.6662 92.8436 -67933.8811 -540.1031 0.0000 0.0000 22086.8656 -27194.5306 312.1207 -49281.3963 -27020.2994 311.0987 221.6578 242.1598 310985.1283 7.5831 8.3711 PRESSURE: 46216000 196.528 -113.166 -40.609 -113.166 296.658 49.6926 -40.609 49.6926 652.127 GPRESSURE: 46216000 407.058 -83.486 -26.6683 53.7666 251.152 -172.694 -88.2945 90.2254 548.622 PRESSAVG: 46216000 21.6923 -69.6038 39.7381 -69.6038 1.33076 -139.938 39.7381 -139.938 6.09519 GPRESSAVG: 46216000 23.6482 -70.5483 37.4751 -69.0808 1.62524 -140.239 41.7782 -140.823 5.09447 TIMING: 46216000 CPU: 45260.1, 0.00894545/step Wall: 45260.1, 0.00894545/step, 9.40266 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46216000 1796.1729 10263.6931 6804.1548 78.8062 -67878.4153 -453.9622 0.0000 0.0000 22211.8964 -27177.6542 313.8875 -49389.5506 -27003.1086 309.7825 381.7711 402.2772 311358.4414 9.7061 10.1226 PRESSURE: 46216500 297.45 350.555 -145.207 350.555 267.82 -130.668 -145.207 -130.668 329.28 GPRESSURE: 46216500 206.234 264.064 30.3607 312.984 314.399 -146.191 -51.3252 8.51479 442.26 PRESSAVG: 46216500 -0.403142 -27.6518 -15.0759 -27.6518 19.8512 -139.514 -15.0759 -139.514 7.79799 GPRESSAVG: 46216500 -0.94353 -28.0007 -13.2983 -27.6518 20.2026 -137.862 -15.6417 -137.809 9.16798 TIMING: 46216500 CPU: 45264.5, 0.00889512/step Wall: 45264.5, 0.00889512/step, 9.34852 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46216500 1895.8848 10437.1000 6859.3628 95.7202 -67672.6391 -578.9408 0.0000 0.0000 22138.4531 -26825.0591 312.8497 -48963.5121 -26647.6715 311.2846 298.1834 320.9646 309646.3434 9.0820 9.4757 LDB: ============= START OF LOAD BALANCING ============== 45266.5 LDB: ============== END OF LOAD BALANCING =============== 45266.5 LDB: =============== DONE WITH MIGRATION ================ 45266.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45266.8 LDB: Largest compute 113 load 0.038234 is 12.7% of average load 0.300957 LDB: Average compute 0.011369 is 3.8% of average load 0.300957 LDB: TIME 45266.8 LOAD: AVG 0.300957 MAX 0.324781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45266.8 LOAD: AVG 0.300957 MAX 0.324781 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45266.8 LOAD: AVG 0.300957 MAX 0.318196 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45266.8 LDB: =============== DONE WITH MIGRATION ================ 45266.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46217000 -268.672 59.8717 397.558 59.8717 -130.835 294.08 397.558 294.08 305.328 GPRESSURE: 46217000 -180.417 262.906 534.097 33.234 -59.5356 216.236 456.928 197.581 192.758 PRESSAVG: 46217000 -23.7376 -37.5768 64.7201 -37.5768 18.7279 -49.2359 64.7201 -49.2359 -12.0545 GPRESSAVG: 46217000 -23.5081 -36.4548 62.5563 -36.0883 18.094 -48.7838 63.3029 -49.0644 -12.0487 TIMING: 46217000 CPU: 45269, 0.00895402/step Wall: 45269, 0.00895402/step, 9.40918 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46217000 1860.3574 10516.3589 6868.5764 81.3887 -67577.1913 -671.4972 0.0000 0.0000 21902.7110 -27019.2961 309.5183 -48922.0071 -26851.2286 312.0883 -31.3927 -15.7317 311023.6914 -5.6881 -5.8209 PRESSURE: 46217500 -129.596 -399.442 -265.559 -399.442 -131.973 408.644 -265.559 408.644 70.0266 GPRESSURE: 46217500 -127.448 -283.987 -242.804 -350.848 89.9541 90.954 -164.154 356.563 -57.5619 PRESSAVG: 46217500 -31.7184 5.66552 -26.9209 5.66552 -16.0283 -18.5284 -26.9209 -18.5284 -13.5876 GPRESSAVG: 46217500 -31.3318 5.37353 -26.8003 5.26011 -15.747 -18.4606 -26.7997 -19.6106 -15.8585 TIMING: 46217500 CPU: 45273.4, 0.00890294/step Wall: 45273.4, 0.00890294/step, 9.35427 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46217500 1815.3376 10300.7684 6905.8268 77.9222 -67602.6483 -649.9638 0.0000 0.0000 21841.8973 -27310.8597 308.6589 -49152.7570 -27140.2661 309.6656 -63.8474 -31.6853 311867.1495 -20.4448 -20.9791 PRESSURE: 46218000 -121.496 13.4864 -105.215 13.4864 -31.8748 -593.623 -105.215 -593.623 267.277 GPRESSURE: 46218000 64.469 150.461 -115.671 356.377 -40.7367 -516.528 -45.0033 -331.707 176.357 PRESSAVG: 46218000 -125.771 19.7777 -7.98582 19.7777 85.4052 -30.3062 -7.98582 -30.3062 -28.8339 GPRESSAVG: 46218000 -125.024 18.8382 -7.55332 18.8051 85.1825 -32.0037 -5.92279 -29.0467 -27.7577 TIMING: 46218000 CPU: 45277.9, 0.00893071/step Wall: 45277.9, 0.00893071/step, 9.38221 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46218000 1877.2533 10226.3901 6914.3942 81.0992 -67863.9643 -562.6734 0.0000 0.0000 21894.4708 -27433.0300 309.4018 -49327.5008 -27263.6379 309.3981 37.9689 66.6965 311620.3747 -23.0665 -22.5329 LDB: ============= START OF LOAD BALANCING ============== 45280.7 LDB: ============== END OF LOAD BALANCING =============== 45280.7 LDB: =============== DONE WITH MIGRATION ================ 45280.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45281.1 LDB: Largest compute 90 load 0.037145 is 12.4% of average load 0.300022 LDB: Average compute 0.011353 is 3.8% of average load 0.300022 LDB: TIME 45281.1 LOAD: AVG 0.300022 MAX 0.326642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45281.1 LOAD: AVG 0.300022 MAX 0.326642 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45281.1 LOAD: AVG 0.300022 MAX 0.317432 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45281.1 LDB: =============== DONE WITH MIGRATION ================ 45281.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46218500 241.653 28.2302 -401.962 28.2302 -143.42 71.176 -401.962 71.176 492.216 GPRESSURE: 46218500 339.361 112.813 -436.82 113.734 -93.5162 85.2729 -263.244 181.035 434.909 PRESSAVG: 46218500 -26.8382 -45.9345 -6.81168 -45.9345 52.1245 9.11608 -6.81168 9.11608 7.59346 GPRESSAVG: 46218500 -27.7959 -45.3769 -6.86088 -46.6985 51.1208 10.6501 -7.12242 6.83316 7.29292 TIMING: 46218500 CPU: 45282.4, 0.00889595/step Wall: 45282.4, 0.00889595/step, 9.34445 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46218500 1855.7744 10318.1169 6925.4747 80.9030 -68030.7353 -378.6897 0.0000 0.0000 21927.6913 -27301.4648 309.8713 -49229.1561 -27139.5734 309.1868 196.8163 226.9180 312665.8186 10.9599 10.2059 PRESSURE: 46219000 -183.92 -52.9808 -85.3042 -52.9808 -379.655 332.403 -85.3042 332.403 -61.8127 GPRESSURE: 46219000 -143.591 -138.955 -37.478 214.625 -301.706 290.018 87.5098 210.153 -117.758 PRESSAVG: 46219000 -64.1556 -102.389 -11.3275 -102.389 24.4476 12.0922 -11.3275 12.0922 2.18826 GPRESSAVG: 46219000 -64.1857 -103.381 -11.6735 -102.681 25.5581 12.1303 -9.82495 12.6257 3.25014 TIMING: 46219000 CPU: 45286.8, 0.00889736/step Wall: 45286.8, 0.00889736/step, 9.3447 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46219000 1849.2258 10226.7068 6852.0240 84.3796 -67685.4348 -610.2563 0.0000 0.0000 21968.1082 -27315.2469 310.4424 -49283.3551 -27136.8252 310.0422 -208.4626 -187.6851 312871.1578 -12.5066 -11.7925 PRESSURE: 46219500 -571.871 -183.478 259.332 -183.478 -311.107 49.044 259.332 49.044 125.193 GPRESSURE: 46219500 -416.747 -328.527 301.515 -21.8658 -371.787 182.589 127.849 -29.4546 88.2741 PRESSAVG: 46219500 46.7428 -61.9152 -7.4524 -61.9152 -40.0036 62.1747 -7.4524 62.1747 17.8996 GPRESSAVG: 46219500 46.0417 -60.8236 -8.06524 -60.882 -39.0722 62.8323 -9.18396 62.7133 16.731 TIMING: 46219500 CPU: 45291.2, 0.00885297/step Wall: 45291.2, 0.00885297/step, 9.29685 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46219500 1878.1013 10400.2348 6881.9504 84.6838 -68049.8773 -437.2805 0.0000 0.0000 21701.8925 -27540.2950 306.6804 -49242.1875 -27372.2515 308.8157 -252.5950 -233.4199 311986.6924 8.2130 7.9002 LDB: ============= START OF LOAD BALANCING ============== 45295 LDB: ============== END OF LOAD BALANCING =============== 45295 LDB: =============== DONE WITH MIGRATION ================ 45295 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45295.3 LDB: Largest compute 110 load 0.038887 is 13.0% of average load 0.299813 LDB: Average compute 0.011316 is 3.8% of average load 0.299813 LDB: TIME 45295.3 LOAD: AVG 0.299813 MAX 0.329094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45295.3 LOAD: AVG 0.299813 MAX 0.329094 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45295.3 LOAD: AVG 0.299813 MAX 0.31757 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45295.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45295.3 WRITING COORDINATES TO DCD FILE AT STEP 46220000 WRITING COORDINATES TO RESTART FILE AT STEP 46220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46220000 328.82 75.6466 240.68 75.6466 411.29 -224.235 240.68 -224.235 21.0794 GPRESSURE: 46220000 389.986 27.2528 424.361 152.495 477.012 -148.703 156.01 -300.015 -102.949 PRESSAVG: 46220000 56.2147 -47.2195 -42.5608 -47.2195 5.91018 -18.7264 -42.5608 -18.7264 -1.72785 GPRESSAVG: 46220000 56.2669 -44.1517 -42.0878 -47.9843 6.73483 -18.9373 -43.0122 -20.2649 -2.19577 TIMING: 46220000 CPU: 45295.7, 0.00896911/step Wall: 45295.7, 0.00896911/step, 9.41757 hours remaining, 3762.855469 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: 46220000 1873.7471 10428.4623 6910.3746 85.5910 -67985.5160 -544.8866 0.0000 0.0000 21827.2062 -27405.0213 308.4513 -49232.2275 -27238.8483 308.6359 253.7295 254.6827 312034.7750 20.1323 20.2687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46220000 PRESSURE: 46220500 -460.248 -229.485 146.347 -229.485 229.325 -7.95667 146.347 -7.95667 -16.7345 GPRESSURE: 46220500 -307.127 -258.603 262.438 -379.258 122.4 95.7793 141.899 -45.1398 -23.3937 PRESSAVG: 46220500 -63.5654 -8.96018 -46.7688 -8.96018 16.0881 25.2913 -46.7688 25.2913 4.34708 GPRESSAVG: 46220500 -63.2145 -9.73298 -47.1108 -9.7503 16.0962 27.0234 -47.2896 25.4677 4.26664 TIMING: 46220500 CPU: 45300.1, 0.00884547/step Wall: 45300.1, 0.00884547/step, 9.28652 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46220500 1884.3334 10408.1895 6877.9611 104.8011 -67691.2409 -518.9582 0.0000 0.0000 21873.6942 -27061.2198 309.1082 -48934.9140 -26893.2616 310.4565 -82.5525 -69.3737 312015.3085 -14.3767 -14.2839 PRESSURE: 46221000 265.532 200.168 -53.808 200.168 -153.681 6.11014 -53.808 6.11014 470.525 GPRESSURE: 46221000 337.04 64.2944 162.653 117.613 -166.182 -73.1297 63.4337 -239.368 491.105 PRESSAVG: 46221000 25.638 -83.5583 -12.8796 -83.5583 -35.6476 -78.97 -12.8796 -78.97 36.9504 GPRESSAVG: 46221000 24.6635 -82.3348 -14.5659 -82.7741 -36.7975 -80.6994 -11.5019 -77.5592 38.2616 TIMING: 46221000 CPU: 45304.6, 0.00889357/step Wall: 45304.6, 0.00889357/step, 9.33578 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46221000 1867.5066 10418.6032 6861.1763 83.7186 -68096.7136 -249.6874 0.0000 0.0000 22060.2632 -27055.1331 311.7447 -49115.3963 -26885.0711 311.2749 194.1254 220.6541 312434.4237 8.9803 8.7092 LDB: ============= START OF LOAD BALANCING ============== 45309.2 LDB: ============== END OF LOAD BALANCING =============== 45309.2 LDB: =============== DONE WITH MIGRATION ================ 45309.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45309.6 LDB: Largest compute 280 load 0.037946 is 12.6% of average load 0.300565 LDB: Average compute 0.011336 is 3.8% of average load 0.300565 LDB: TIME 45309.6 LOAD: AVG 0.300565 MAX 0.326643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45309.6 LOAD: AVG 0.300565 MAX 0.326643 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45309.6 LOAD: AVG 0.300565 MAX 0.318546 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45309.6 LDB: =============== DONE WITH MIGRATION ================ 45309.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46221500 -506.285 460.172 -3.2984 460.172 -100.58 127.583 -3.2984 127.583 -583.613 GPRESSURE: 46221500 -503.998 365.826 256.218 610.411 -97.1118 187.807 225.265 60.0174 -508.943 PRESSAVG: 46221500 34.4977 -21.0853 -14.8379 -21.0853 -0.0197807 -70.1617 -14.8379 -70.1617 9.69319 GPRESSAVG: 46221500 34.0424 -19.4413 -14.9244 -21.5775 -1.25391 -69.6478 -14.3611 -71.1193 9.06837 TIMING: 46221500 CPU: 45309, 0.00889282/step Wall: 45309, 0.00889282/step, 9.33376 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46221500 1925.8244 10332.4696 6829.9923 90.5247 -67938.0539 -617.7113 0.0000 0.0000 22038.3575 -27338.5968 311.4352 -49376.9543 -27160.4292 310.6468 -396.8258 -370.0174 312061.4233 14.7237 13.9523 PRESSURE: 46222000 -507.066 152.403 -97.4997 152.403 553.529 283.329 -97.4997 283.329 -259.801 GPRESSURE: 46222000 -437.644 154.225 -22.539 117.157 448.062 319.004 -3.70408 164.32 -204.276 PRESSAVG: 46222000 25.5276 -79.7338 -1.79976 -79.7338 -39.7597 -29.7694 -1.79976 -29.7694 -20.9949 GPRESSAVG: 46222000 25.4514 -78.9624 -1.00394 -79.5123 -40.5618 -30.0166 0.360262 -28.5346 -19.5472 TIMING: 46222000 CPU: 45313.5, 0.00892974/step Wall: 45313.5, 0.00892974/step, 9.37127 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46222000 1869.0099 10279.8321 6812.4883 88.7848 -67762.4855 -635.3331 0.0000 0.0000 21980.7993 -27366.9042 310.6218 -49347.7034 -27188.5456 310.1667 -71.1128 -64.6194 312802.9579 -11.7423 -11.5526 PRESSURE: 46222500 -971.265 -186.698 425.867 -186.698 -734.779 -531.273 425.867 -531.273 -251.341 GPRESSURE: 46222500 -928.976 -268.724 408.04 -138.803 -595.095 -313.302 371.184 -482.913 -428.86 PRESSAVG: 46222500 53.4347 -23.2667 70.4215 -23.2667 -15.9896 7.6289 70.4215 7.6289 18.7116 GPRESSAVG: 46222500 55.1101 -22.9946 71.5602 -24.2124 -16.8435 6.50226 68.8763 10.2655 15.3735 TIMING: 46222500 CPU: 45317.9, 0.00889299/step Wall: 45317.9, 0.00889299/step, 9.33147 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46222500 1852.5699 10354.5968 6904.6713 83.3648 -67685.0425 -668.1968 0.0000 0.0000 21997.9746 -27160.0618 310.8645 -49158.0364 -26986.5929 309.9222 -652.4617 -650.9770 312494.9898 18.7189 17.8800 LDB: ============= START OF LOAD BALANCING ============== 45323.5 LDB: ============== END OF LOAD BALANCING =============== 45323.5 LDB: =============== DONE WITH MIGRATION ================ 45323.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45323.8 LDB: Largest compute 122 load 0.036946 is 12.3% of average load 0.300068 LDB: Average compute 0.011315 is 3.8% of average load 0.300068 LDB: TIME 45323.8 LOAD: AVG 0.300068 MAX 0.331036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45323.8 LOAD: AVG 0.300068 MAX 0.331036 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45323.8 LOAD: AVG 0.300068 MAX 0.316715 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45323.8 LDB: =============== DONE WITH MIGRATION ================ 45323.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46223000 -470.185 -103.774 -147.199 -103.774 -655.043 -17.9079 -147.199 -17.9079 81.5693 GPRESSURE: 46223000 -382.204 145.559 75.4338 -154.525 -629.438 10.1198 -69.5532 119.781 60.2558 PRESSAVG: 46223000 -71.4811 16.8428 -35.892 16.8428 0.265805 -63.259 -35.892 -63.259 2.63653 GPRESSAVG: 46223000 -72.8168 18.9489 -34.3565 19.6372 2.02759 -63.6564 -36.3008 -64.2916 2.97663 TIMING: 46223000 CPU: 45322.4, 0.00893932/step Wall: 45322.4, 0.00893932/step, 9.37884 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46223000 1917.5669 10258.2948 6870.9120 85.4668 -67808.7576 -588.0623 0.0000 0.0000 22098.8240 -27165.7554 312.2896 -49264.5794 -26986.2892 310.5577 -347.8860 -317.1287 312641.6986 -22.8596 -22.6042 PRESSURE: 46223500 451.655 -166.546 -61.5955 -166.546 -132.493 203.426 -61.5955 203.426 -295.905 GPRESSURE: 46223500 425.026 -153.054 -22.1683 -134.568 -241.424 43.5603 -3.21776 164.899 -138.402 PRESSAVG: 46223500 24.8191 -6.64222 -66.8001 -6.64222 48.3101 12.9736 -66.8001 12.9736 -1.16964 GPRESSAVG: 46223500 23.4338 -8.81767 -68.5562 -4.14651 48.4221 12.0359 -63.8417 11.5959 -1.76885 TIMING: 46223500 CPU: 45326.9, 0.00888871/step Wall: 45326.9, 0.00888871/step, 9.3245 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46223500 1865.2113 10346.8924 6905.7357 81.8146 -67866.8513 -373.4505 0.0000 0.0000 21862.5761 -27178.0717 308.9511 -49040.6478 -27002.6351 310.0151 7.7527 15.0666 311664.1162 23.9865 23.3624 PRESSURE: 46224000 -273.104 125.925 108.77 125.925 -149.424 -140.674 108.77 -140.674 18.5929 GPRESSURE: 46224000 -197.049 84.6186 77.5831 -72.6303 -220.398 -202.042 124.605 168.955 128.764 PRESSAVG: 46224000 -15.1166 -36.9932 4.23848 -36.9932 27.6332 35.9602 4.23848 35.9602 16.8118 GPRESSAVG: 46224000 -16.7513 -35.0623 2.96475 -38.613 26.3892 35.125 4.3553 38.4233 19.1043 TIMING: 46224000 CPU: 45331.3, 0.00885243/step Wall: 45331.3, 0.00885243/step, 9.28522 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46224000 1850.9358 10309.2952 6885.1511 89.6128 -67396.0205 -666.4312 0.0000 0.0000 21910.4497 -27017.0071 309.6276 -48927.4567 -26845.4661 310.0742 -134.6449 -96.2278 312695.2379 9.7762 9.5807 PRESSURE: 46224500 -168.855 -338.992 -30.1438 -338.992 618.359 -488.16 -30.1438 -488.16 -440.797 GPRESSURE: 46224500 -73.3871 -184.934 -224.022 -364.293 555.032 -517.377 -152.772 -173.975 -380.201 PRESSAVG: 46224500 1.02413 -65.2295 -60.5326 -65.2295 -35.1245 -24.3234 -60.5326 -24.3234 2.08628 GPRESSAVG: 46224500 -0.102391 -65.8513 -61.0296 -64.759 -37.8845 -22.9225 -59.028 -23.1706 3.36817 TIMING: 46224500 CPU: 45335.7, 0.00882579/step Wall: 45335.7, 0.00882579/step, 9.25605 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46224500 1855.3575 10433.5270 6874.3863 87.7596 -67643.3924 -471.6046 0.0000 0.0000 21864.2663 -26999.7003 308.9750 -48863.9666 -26820.4605 310.6182 2.9023 33.8147 311678.6471 -10.6714 -11.5396 LDB: ============= START OF LOAD BALANCING ============== 45337.6 LDB: ============== END OF LOAD BALANCING =============== 45337.6 LDB: =============== DONE WITH MIGRATION ================ 45337.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45338 LDB: Largest compute 280 load 0.039032 is 13.0% of average load 0.301205 LDB: Average compute 0.011333 is 3.8% of average load 0.301205 LDB: TIME 45338 LOAD: AVG 0.301205 MAX 0.330099 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45338 LOAD: AVG 0.301205 MAX 0.330099 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45338 LOAD: AVG 0.301205 MAX 0.318674 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45338 LDB: =============== DONE WITH MIGRATION ================ 45338 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46225000 WRITING COORDINATES TO RESTART FILE AT STEP 46225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46225000 -854.594 -219.273 29.1624 -219.273 83.5959 231.228 29.1624 231.228 179.692 GPRESSURE: 46225000 -692.725 -100.932 8.92742 -173.327 125.529 436.663 106.388 229.302 -10.8545 PRESSAVG: 46225000 -41.3825 -65.5542 -42.8532 -65.5542 99.7549 -40.8603 -42.8532 -40.8603 -11.7521 GPRESSAVG: 46225000 -40.7112 -68.4845 -39.3259 -67.4887 99.9509 -39.1984 -44.6166 -43.3904 -11.5098 TIMING: 46225000 CPU: 45340.2, 0.00897274/step Wall: 45340.2, 0.00897274/step, 9.40891 hours remaining, 3762.855469 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: 46225000 1903.7346 10399.8577 6973.0777 95.3395 -67791.7791 -492.5680 0.0000 0.0000 21809.0830 -27103.2544 308.1952 -48912.3375 -26925.6472 310.4706 -197.1022 -192.6835 311930.4268 15.5401 15.9100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46225000 PRESSURE: 46225500 141.759 -300.294 240.402 -300.294 233.748 61.8324 240.402 61.8324 -472.933 GPRESSURE: 46225500 207.284 -217.771 267.484 -307.134 129.677 45.0567 288.124 117.659 -459.764 PRESSAVG: 46225500 -47.9023 -61.6888 -24.7647 -61.6888 60.7733 79.863 -24.7647 79.863 -13.3941 GPRESSAVG: 46225500 -47.7403 -61.4508 -25.8829 -60.8056 59.0632 79.2334 -22.9296 82.175 -12.309 TIMING: 46225500 CPU: 45344.6, 0.00889277/step Wall: 45344.6, 0.00889277/step, 9.32382 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46225500 1891.8468 10442.8497 6843.5743 77.0327 -67885.6229 -509.4861 0.0000 0.0000 22202.7554 -26937.0499 313.7583 -49139.8054 -26760.4242 310.8282 -32.4751 -40.9344 313370.6245 -0.1744 -0.3287 PRESSURE: 46226000 -179.559 -50.7419 141.166 -50.7419 -58.3096 -59.9596 141.166 -59.9596 456.217 GPRESSURE: 46226000 -121.665 14.4342 74.7284 -137.461 79.9069 -82.9897 162.087 -106.813 310.933 PRESSAVG: 46226000 -43.6508 -79.2479 9.68857 -79.2479 25.8061 0.157601 9.68857 0.157601 -11.3881 GPRESSAVG: 46226000 -45.0875 -79.8019 9.77936 -80.4334 25.7127 1.34343 8.52973 -1.23419 -10.3891 TIMING: 46226000 CPU: 45349.1, 0.00894245/step Wall: 45349.1, 0.00894245/step, 9.37467 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46226000 1877.9684 10423.7996 6879.9302 87.0975 -67782.3420 -576.3617 0.0000 0.0000 21902.0465 -27187.8616 309.5089 -49089.9081 -27021.9392 310.9468 72.7828 89.7247 311751.2573 -9.7443 -9.9213 LDB: ============= START OF LOAD BALANCING ============== 45351.9 LDB: ============== END OF LOAD BALANCING =============== 45351.9 LDB: =============== DONE WITH MIGRATION ================ 45351.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45352.3 LDB: Largest compute 2529 load 0.036808 is 12.3% of average load 0.299757 LDB: Average compute 0.011321 is 3.8% of average load 0.299757 LDB: TIME 45352.3 LOAD: AVG 0.299757 MAX 0.333287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45352.3 LOAD: AVG 0.299757 MAX 0.333287 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45352.3 LOAD: AVG 0.299757 MAX 0.317546 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45352.3 LDB: =============== DONE WITH MIGRATION ================ 45352.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46226500 -388.3 -117.736 330.605 -117.736 -14.8519 -249.305 330.605 -249.305 205.001 GPRESSURE: 46226500 -338.662 -52.5551 331.276 -246.603 -6.02597 -369.558 117.881 -334.477 219.03 PRESSAVG: 46226500 -53.8581 -113.111 -9.67085 -113.111 11.9278 -30.8447 -9.67085 -30.8447 -2.20928 GPRESSAVG: 46226500 -51.7593 -111.518 -9.59787 -114.116 12.1362 -30.5564 -8.76571 -30.7655 -2.25162 TIMING: 46226500 CPU: 45353.6, 0.00898428/step Wall: 45353.6, 0.00898428/step, 9.41727 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46226500 1839.0877 10322.5571 6945.6768 85.6462 -67809.3558 -545.8390 0.0000 0.0000 22182.5192 -26979.7078 313.4724 -49162.2270 -26791.7349 310.5703 -66.0501 -41.8860 312466.6818 -14.7132 -13.9582 PRESSURE: 46227000 -280.75 77.3123 227.089 77.3123 56.3525 -273.454 227.089 -273.454 -387.916 GPRESSURE: 46227000 -222.763 2.34749 164.322 -41.324 -61.0341 -290.895 263.045 -290.445 -236.364 PRESSAVG: 46227000 -3.41008 -17.7548 -72.7443 -17.7548 29.3131 0.293669 -72.7443 0.293669 -22.5073 GPRESSAVG: 46227000 -3.30139 -20.9667 -70.262 -17.6682 27.9528 -1.13043 -75.325 -1.03682 -21.5288 TIMING: 46227000 CPU: 45358.1, 0.00895118/step Wall: 45358.1, 0.00895118/step, 9.38133 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46227000 1880.8587 10233.3160 6890.4165 75.3973 -67745.1908 -709.9775 0.0000 0.0000 21873.5325 -27501.6471 309.1059 -49375.1797 -27332.6202 309.9161 -204.1045 -173.3871 311171.6558 1.1319 1.0409 PRESSURE: 46227500 -214.523 -284.181 -529.682 -284.181 443.114 179.425 -529.682 179.425 104.502 GPRESSURE: 46227500 -72.9464 -376.812 -538.936 -203.679 452.917 206.983 -285.282 73.1994 97.0571 PRESSAVG: 46227500 -47.8159 7.46331 9.56709 7.46331 67.5119 26.3138 9.56709 26.3138 19.1519 GPRESSAVG: 46227500 -47.6423 11.1549 7.3201 6.61284 68.0053 27.8037 8.87005 24.2345 19.0362 TIMING: 46227500 CPU: 45362.6, 0.00901911/step Wall: 45362.6, 0.00901911/step, 9.45127 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46227500 1793.5179 10231.5106 6897.7745 85.0068 -67979.0286 -486.4245 0.0000 0.0000 21956.2845 -27501.3590 310.2753 -49457.6435 -27320.1393 308.9643 111.0308 159.0092 310505.9638 12.9493 13.1331 LDB: ============= START OF LOAD BALANCING ============== 45366.3 LDB: ============== END OF LOAD BALANCING =============== 45366.3 LDB: =============== DONE WITH MIGRATION ================ 45366.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45366.7 LDB: Largest compute 113 load 0.036934 is 12.3% of average load 0.301264 LDB: Average compute 0.011349 is 3.8% of average load 0.301264 LDB: TIME 45366.7 LOAD: AVG 0.301264 MAX 0.32753 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45366.7 LOAD: AVG 0.301264 MAX 0.32753 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45366.7 LOAD: AVG 0.301264 MAX 0.318725 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45366.7 LDB: =============== DONE WITH MIGRATION ================ 45366.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46228000 -88.1673 44.0441 47.9086 44.0441 152.762 121.939 47.9086 121.939 39.2715 GPRESSURE: 46228000 38.6702 -88.0152 111.78 -50.8799 -26.885 288.419 80.6798 73.6486 91.7204 PRESSAVG: 46228000 -43.1509 -33.4274 0.932801 -33.4274 50.882 -42.9038 0.932801 -42.9038 12.3075 GPRESSAVG: 46228000 -45.7039 -34.2483 1.07491 -32.3564 48.0937 -42.8243 1.34518 -42.7683 12.7253 TIMING: 46228000 CPU: 45367.1, 0.00900003/step Wall: 45367.1, 0.00900003/step, 9.43003 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46228000 1925.9005 10458.4608 6878.5928 97.7762 -67841.9449 -661.1032 0.0000 0.0000 22024.2033 -27118.1145 311.2351 -49142.3179 -26946.1111 309.9197 34.6222 34.5019 311308.0701 6.6796 5.0384 PRESSURE: 46228500 -37.3978 241.353 -244.147 241.353 -832.045 -297.681 -244.147 -297.681 -162.963 GPRESSURE: 46228500 -178.151 195.87 -74.0832 246.457 -700.589 -54.6757 -362.796 -179.263 -89.1968 PRESSAVG: 46228500 -41.6584 4.99067 -48.6065 4.99067 26.7239 35.9521 -48.6065 35.9521 12.6319 GPRESSAVG: 46228500 -42.9308 4.22005 -47.073 5.55786 28.6798 35.2886 -48.9709 34.537 12.0577 TIMING: 46228500 CPU: 45371.5, 0.00888297/step Wall: 45371.5, 0.00888297/step, 9.30615 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46228500 1834.6792 10381.8971 6899.2788 73.3692 -67739.5800 -706.4872 0.0000 0.0000 21850.5786 -27406.2643 308.7816 -49256.8429 -27236.3990 310.5624 -344.1352 -322.6457 312196.1065 -0.7676 -0.7311 PRESSURE: 46229000 -454.888 -206.218 -386.434 -206.218 519.428 -575.335 -386.434 -575.335 -357.83 GPRESSURE: 46229000 -379.709 -225.937 -318.659 -269.429 379.036 -536.42 -304.531 -328.12 -275.698 PRESSAVG: 46229000 -37.0114 27.8168 41.3469 27.8168 41.2858 -14.0254 41.3469 -14.0254 -35.0684 GPRESSAVG: 46229000 -35.7738 27.628 41.5308 29.829 42.1647 -15.6246 42.9928 -14.5377 -34.0481 TIMING: 46229000 CPU: 45376, 0.00889571/step Wall: 45376, 0.00889571/step, 9.31826 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46229000 1942.4864 10363.1923 6847.8378 74.1697 -67788.2016 -619.5948 0.0000 0.0000 21888.3845 -27291.7257 309.3158 -49180.1103 -27123.9930 310.3253 -97.7635 -92.1235 312417.2373 -10.2647 -9.2191 LDB: ============= START OF LOAD BALANCING ============== 45380.6 LDB: ============== END OF LOAD BALANCING =============== 45380.6 LDB: =============== DONE WITH MIGRATION ================ 45380.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45380.9 LDB: Largest compute 280 load 0.038521 is 12.8% of average load 0.300202 LDB: Average compute 0.011331 is 3.8% of average load 0.300202 LDB: TIME 45380.9 LOAD: AVG 0.300202 MAX 0.327046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45380.9 LOAD: AVG 0.300202 MAX 0.327046 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45380.9 LOAD: AVG 0.300202 MAX 0.317855 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45380.9 LDB: =============== DONE WITH MIGRATION ================ 45380.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46229500 -15.9508 -120.437 -31.2589 -120.437 -73.8367 -99.3684 -31.2589 -99.3684 33.7968 GPRESSURE: 46229500 168.459 -240.628 -19.0617 -156.448 -169.774 -118.069 -174.193 -301.931 -47.834 PRESSAVG: 46229500 -34.9658 -48.0323 5.06523 -48.0323 -52.2665 8.00766 5.06523 8.00766 -2.4466 GPRESSAVG: 46229500 -33.8426 -49.6205 5.46242 -46.8076 -52.7507 9.72486 4.30713 7.95754 -1.44137 TIMING: 46229500 CPU: 45380.4, 0.00890273/step Wall: 45380.4, 0.00890273/step, 9.32437 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46229500 1930.6371 10329.3503 6902.2190 90.6013 -67551.3408 -765.7318 0.0000 0.0000 22050.3980 -27013.8669 311.6053 -49064.2649 -26843.9297 309.6179 -18.6636 -16.3830 311552.7357 -29.8929 -29.3449 WRITING COORDINATES TO DCD FILE AT STEP 46230000 WRITING COORDINATES TO RESTART FILE AT STEP 46230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46230000 422.675 -492.321 240.827 -492.321 622.69 119.849 240.827 119.849 127.321 GPRESSURE: 46230000 499.205 -466.569 165.553 -254.009 488.742 90.2376 -13.3934 -8.68735 248.764 PRESSAVG: 46230000 19.0239 -42.9151 -17.0446 -42.9151 -38.4807 19.1452 -17.0446 19.1452 -17.1676 GPRESSAVG: 46230000 18.1907 -41.6455 -16.6299 -43.1086 -39.0119 18.1019 -18.9081 16.0674 -18.0482 TIMING: 46230000 CPU: 45384.9, 0.00893798/step Wall: 45384.9, 0.00893798/step, 9.36006 hours remaining, 3762.855469 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: 46230000 1841.0295 10366.0199 6863.4119 80.9714 -67570.0103 -528.4807 0.0000 0.0000 21963.5166 -26983.5419 310.3775 -48947.0585 -26797.4540 310.8357 390.8954 412.2371 310597.6276 -12.2081 -12.9565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46230000 PRESSURE: 46230500 163.777 -258.228 161.085 -258.228 -306.386 -23.1855 161.085 -23.1855 80.7577 GPRESSURE: 46230500 83.774 -278.886 225.928 -94.6019 -171.039 88.1726 -55.1858 -93.0662 93.6361 PRESSAVG: 46230500 -36.0235 -79.5182 5.06468 -79.5182 19.9916 34.2326 5.06468 34.2326 -10.5128 GPRESSAVG: 46230500 -36.8339 -79.9526 5.9151 -79.8782 21.1921 34.8689 6.09945 35.5885 -9.33885 TIMING: 46230500 CPU: 45389.3, 0.00891166/step Wall: 45389.3, 0.00891166/step, 9.33125 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46230500 1884.1575 10395.6762 6863.2202 78.0989 -67777.2144 -624.4272 0.0000 0.0000 22117.7829 -27062.7060 312.5576 -49180.4889 -26890.3098 311.3131 -20.6171 2.1238 310974.5791 -8.8482 -8.3269 LDB: ============= START OF LOAD BALANCING ============== 45394.9 LDB: ============== END OF LOAD BALANCING =============== 45394.9 LDB: =============== DONE WITH MIGRATION ================ 45394.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45395.2 LDB: Largest compute 280 load 0.036677 is 12.2% of average load 0.301145 LDB: Average compute 0.011361 is 3.8% of average load 0.301145 LDB: TIME 45395.2 LOAD: AVG 0.301145 MAX 0.319972 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45395.2 LOAD: AVG 0.301145 MAX 0.319972 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45395.2 LOAD: AVG 0.301145 MAX 0.318305 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45395.2 LDB: =============== DONE WITH MIGRATION ================ 45395.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46231000 -782.545 185.273 -310.703 185.273 -325.084 11.8969 -310.703 11.8969 -255.578 GPRESSURE: 46231000 -668.535 273.88 -343.62 127.067 -399.507 112.665 -617.485 210.76 -231.174 PRESSAVG: 46231000 -30.3902 -81.1641 -2.0539 -81.1641 11.1407 42.7075 -2.0539 42.7075 14.0416 GPRESSAVG: 46231000 -29.2571 -81.059 -1.51716 -79.5682 11.8752 42.139 -4.96496 43.2133 14.477 TIMING: 46231000 CPU: 45393.8, 0.00893834/step Wall: 45393.8, 0.00893834/step, 9.35794 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46231000 1878.6754 10306.1214 6830.2723 77.9578 -67512.6514 -804.7366 0.0000 0.0000 21986.4273 -27237.9338 310.7013 -49224.3612 -27071.0588 310.1003 -454.4026 -433.0721 312183.0267 -1.7360 -0.9683 PRESSURE: 46231500 164.075 51.1066 87.7903 51.1066 -4.27319 -276.542 87.7903 -276.542 250.727 GPRESSURE: 46231500 79.9143 275.929 48.7657 198.465 183.38 -312.716 145.116 107.379 244.466 PRESSAVG: 46231500 -1.23533 -39.3645 -53.2358 -39.3645 -26.9577 23.57 -53.2358 23.57 -22.8272 GPRESSAVG: 46231500 -2.87329 -38.877 -52.7493 -38.2243 -26.1088 25.2446 -51.1608 21.1267 -22.8063 TIMING: 46231500 CPU: 45398.3, 0.00892927/step Wall: 45398.3, 0.00892927/step, 9.34721 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46231500 1807.5308 10389.9061 6863.3157 82.7717 -67581.5125 -681.9677 0.0000 0.0000 21975.5862 -27144.3695 310.5481 -49119.9557 -26967.8223 309.9023 136.8431 169.2536 311146.7768 -17.0067 -17.2628 PRESSURE: 46232000 -34.147 -21.8994 181.583 -21.8994 497.681 -289.698 181.583 -289.698 -409.998 GPRESSURE: 46232000 42.2864 -70.3976 114.29 238.815 330.42 -370.878 165.629 -101.815 -228.31 PRESSAVG: 46232000 -113.881 -43.6446 -8.23477 -43.6446 18.1648 -33.555 -8.23477 -33.555 16.2406 GPRESSAVG: 46232000 -111.881 -44.9298 -6.49106 -42.467 17.259 -33.0177 -8.1185 -33.0404 16.0114 TIMING: 46232000 CPU: 45402.7, 0.00887826/step Wall: 45402.7, 0.00887825/step, 9.29257 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46232000 1907.0823 10419.0739 6912.5516 97.2911 -67677.0142 -506.2768 0.0000 0.0000 21904.0049 -26943.2871 309.5366 -48847.2920 -26778.1372 311.4300 17.8454 48.1319 311569.7065 -26.4920 -26.2035 PRESSURE: 46232500 -652.733 57.8659 -311.312 57.8659 47.7005 -222.907 -311.312 -222.907 35.9477 GPRESSURE: 46232500 -525.651 33.7368 -77.029 13.9186 -172.344 -244.76 -267.654 -181.456 236.28 PRESSAVG: 46232500 48.9797 -65.8365 -44.5373 -65.8365 -5.78086 -49.6515 -44.5373 -49.6515 -2.27955 GPRESSAVG: 46232500 48.9142 -66.814 -45.0673 -65.1037 -3.85676 -49.898 -45.2154 -50.2709 -1.96489 TIMING: 46232500 CPU: 45407.2, 0.00892679/step Wall: 45407.2, 0.00892679/step, 9.34213 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46232500 1907.5202 10319.1555 6877.7913 93.3684 -67569.2601 -622.1608 0.0000 0.0000 21864.7829 -27128.8026 308.9823 -48993.5855 -26961.6659 311.5514 -189.6949 -153.9049 311738.3780 13.6398 14.3642 LDB: ============= START OF LOAD BALANCING ============== 45409.1 LDB: ============== END OF LOAD BALANCING =============== 45409.1 LDB: =============== DONE WITH MIGRATION ================ 45409.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45409.5 LDB: Largest compute 280 load 0.038317 is 12.7% of average load 0.300614 LDB: Average compute 0.011291 is 3.8% of average load 0.300614 LDB: TIME 45409.5 LOAD: AVG 0.300614 MAX 0.32181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45409.5 LOAD: AVG 0.300614 MAX 0.32181 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45409.5 LOAD: AVG 0.300614 MAX 0.318563 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45409.5 LDB: =============== DONE WITH MIGRATION ================ 45409.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46233000 -224.046 166.587 397.695 166.587 -299.187 -738.319 397.695 -738.319 -68.0421 GPRESSURE: 46233000 -214.51 402.895 652.89 155.839 -308.903 -626.433 339.643 -469.098 -2.84882 PRESSAVG: 46233000 42.334 -70.8358 6.08241 -70.8358 -39.0036 -3.97576 6.08242 -3.97576 -22.118 GPRESSAVG: 46233000 42.8614 -68.4912 4.80236 -73.6694 -38.9781 -3.68623 4.73571 -2.3446 -22.4999 TIMING: 46233000 CPU: 45411.6, 0.0089176/step Wall: 45411.6, 0.0089176/step, 9.33128 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46233000 1839.7386 10306.9274 6830.0978 83.1877 -67763.0840 -587.1413 0.0000 0.0000 21963.2266 -27327.0472 310.3734 -49290.2738 -27154.4266 310.3398 -197.0915 -175.4207 312775.4558 -6.2625 -6.2055 PRESSURE: 46233500 -65.1278 120.397 144.141 120.397 139.401 395.7 144.141 395.7 92.347 GPRESSURE: 46233500 -13.6106 233.477 183.105 -75.5659 43.9079 293.067 -29.4414 240.431 153.58 PRESSAVG: 46233500 57.7622 6.10091 -26.8264 6.10091 -8.80753 -31.5092 -26.8264 -31.5092 19.0721 GPRESSAVG: 46233500 57.1317 6.6353 -24.1597 8.01262 -8.5449 -30.8967 -28.8713 -31.8896 17.7553 TIMING: 46233500 CPU: 45416.1, 0.00888929/step Wall: 45416.1, 0.00888929/step, 9.30042 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46233500 1883.1253 10363.2356 6922.8211 76.6705 -67672.0092 -405.9264 0.0000 0.0000 21776.2384 -27055.8447 307.7310 -48832.0831 -26892.8855 310.3017 55.5401 61.2924 311712.5727 22.6756 22.1140 PRESSURE: 46234000 -181.44 92.2296 140.576 92.2296 -234.603 -243.175 140.576 -243.175 113.714 GPRESSURE: 46234000 -139.954 -53.96 139.545 59.5627 -327.52 -342.591 114.154 -287.023 219.492 PRESSAVG: 46234000 -24.0913 -2.07004 -79.0819 -2.07004 22.3864 -61.7657 -79.0819 -61.7657 4.9305 GPRESSAVG: 46234000 -23.4509 -3.45468 -77.5794 -2.9646 21.1242 -61.3907 -79.5131 -62.9655 6.67271 TIMING: 46234000 CPU: 45420.5, 0.00888947/step Wall: 45420.5, 0.00888948/step, 9.29938 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46234000 1874.3303 10360.6627 6879.7444 84.8692 -67911.2131 -517.8976 0.0000 0.0000 22099.0968 -27130.4074 312.2935 -49229.5042 -26949.4358 310.7592 -100.7764 -82.6605 311635.3917 1.0752 1.4487 LDB: ============= START OF LOAD BALANCING ============== 45423.4 LDB: ============== END OF LOAD BALANCING =============== 45423.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45423.4 LDB: ============= START OF LOAD BALANCING ============== 45423.7 LDB: Largest compute 104 load 0.036516 is 12.1% of average load 0.301142 LDB: Average compute 0.011314 is 3.8% of average load 0.301142 LDB: TIME 45423.7 LOAD: AVG 0.301142 MAX 0.329218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45423.7 LOAD: AVG 0.301142 MAX 0.329218 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45423.7 LOAD: AVG 0.301142 MAX 0.31662 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45423.7 LDB: =============== DONE WITH MIGRATION ================ 45423.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46234500 -222.913 -213.978 -247.989 -213.978 -220.49 -350.713 -247.989 -350.713 338.734 GPRESSURE: 46234500 -190.675 -104.723 -219.166 107.581 -154.744 -234.629 -115.895 -33.3572 331.319 PRESSAVG: 46234500 7.637 -81.2377 -35.8431 -81.2377 -48.0415 10.1049 -35.8431 10.1049 8.22126 GPRESSAVG: 46234500 8.372 -80.4075 -36.6198 -76.4994 -47.971 8.94301 -36.4664 9.68315 7.69596 TIMING: 46234500 CPU: 45425, 0.00886704/step Wall: 45425, 0.00886704/step, 9.27468 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46234500 1858.6674 10489.8772 6801.5537 89.9164 -67662.2105 -522.9718 0.0000 0.0000 21814.6488 -27130.5187 308.2738 -48945.1675 -26960.4753 310.2315 -34.8895 -4.7000 312941.3619 -10.7278 -10.6344 WRITING COORDINATES TO DCD FILE AT STEP 46235000 WRITING COORDINATES TO RESTART FILE AT STEP 46235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46235000 644.863 -25.7643 210.582 -25.7643 -166.009 -259.843 210.582 -259.843 258.979 GPRESSURE: 46235000 620.673 -74.6048 264.455 63.7121 -124.213 -252.746 299.169 -199.539 291.88 PRESSAVG: 46235000 -44.4169 -26.4875 26.1077 -26.4875 -44.2465 15.2747 26.1077 15.2747 16.8792 GPRESSAVG: 46235000 -44.1887 -25.6655 25.4775 -27.7237 -45.1692 16.5932 24.9377 13.0571 17.1815 TIMING: 46235000 CPU: 45429.4, 0.00895202/step Wall: 45429.4, 0.00895201/step, 9.36231 hours remaining, 3762.855469 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: 46235000 1830.4876 10375.7111 6886.5833 76.2942 -67947.3624 -445.4710 0.0000 0.0000 22070.5035 -27153.2536 311.8894 -49223.7571 -26974.6070 310.6227 245.9442 262.7802 312221.3496 -23.9281 -24.0588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46235000 PRESSURE: 46235500 323.179 -269.992 -70.8097 -269.992 622.52 87.0558 -70.8097 87.0558 -169.364 GPRESSURE: 46235500 355.25 -174.727 13.3543 -200.609 665.138 280.018 -161.084 52.9288 -161.582 PRESSAVG: 46235500 87.0341 -65.7457 68.7882 -65.7457 -69.5167 26.2924 68.7882 26.2924 6.10726 GPRESSAVG: 46235500 87.5834 -65.4874 67.9926 -65.5363 -69.9359 25.8436 68.0063 27.3459 6.30714 TIMING: 46235500 CPU: 45433.9, 0.00891087/step Wall: 45433.9, 0.00891087/step, 9.31805 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46235500 1868.3558 10334.0799 6897.1052 83.3066 -67552.3253 -663.2970 0.0000 0.0000 22008.3731 -27024.4017 311.0114 -49032.7748 -26850.9941 310.9814 258.7783 286.2685 311911.2809 7.8749 7.9849 LDB: ============= START OF LOAD BALANCING ============== 45437.6 LDB: ============== END OF LOAD BALANCING =============== 45437.6 LDB: =============== DONE WITH MIGRATION ================ 45437.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45438 LDB: Largest compute 2605 load 0.037693 is 12.5% of average load 0.300399 LDB: Average compute 0.011312 is 3.8% of average load 0.300399 LDB: TIME 45438 LOAD: AVG 0.300399 MAX 0.321865 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45438 LOAD: AVG 0.300399 MAX 0.321865 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45438 LOAD: AVG 0.300399 MAX 0.318138 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45438 LDB: =============== DONE WITH MIGRATION ================ 45438 Info: useSync: 1 useProxySync: 0 PRESSURE: 46236000 148.765 -65.2188 708.563 -65.2188 58.9317 18.0079 708.563 18.0079 196.666 GPRESSURE: 46236000 249.097 30.9026 519.129 8.28334 -12.9658 132.494 755.735 -43.9766 214.838 PRESSAVG: 46236000 -57.0305 -15.2207 4.37659 -15.2207 54.8378 -6.90132 4.37659 -6.90132 -20.4095 GPRESSAVG: 46236000 -56.7185 -15.3281 3.95435 -15.2932 54.8702 -8.36734 4.30269 -6.36134 -19.7518 TIMING: 46236000 CPU: 45438.4, 0.00892783/step Wall: 45438.4, 0.00892783/step, 9.33454 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46236000 1805.4967 10377.1393 6859.5138 86.0375 -67652.8298 -477.3276 0.0000 0.0000 22094.9205 -26907.0495 312.2345 -49001.9701 -26730.0925 311.2559 134.7874 150.3228 313341.6721 -7.5341 -7.2000 PRESSURE: 46236500 160.129 -63.9558 -244.158 -63.9558 30.8954 318.951 -244.158 318.951 86.3735 GPRESSURE: 46236500 292.097 -118.344 -237.199 154.628 29.7227 354.582 -207.771 54.6702 89.5044 PRESSAVG: 46236500 74.4121 23.7585 -7.06873 23.7585 -32.4922 -79.0756 -7.06873 -79.0756 16.9188 GPRESSAVG: 46236500 74.7732 23.7908 -7.28907 25.9033 -31.6942 -81.2335 -5.89514 -78.312 17.6804 TIMING: 46236500 CPU: 45442.8, 0.00887585/step Wall: 45442.8, 0.00887585/step, 9.27896 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46236500 1935.5129 10345.4957 6887.6098 86.0024 -67722.7226 -554.5611 0.0000 0.0000 21996.2722 -27026.3907 310.8404 -49022.6629 -26851.0878 312.1687 92.4660 137.1081 312590.4349 19.6129 20.2531 PRESSURE: 46237000 103.565 -442.486 -173.879 -442.486 165.266 34.2341 -173.879 34.2341 156.083 GPRESSURE: 46237000 84.5057 -507.306 -170.805 -463.77 21.8013 49.5803 -133.742 152.965 290.975 PRESSAVG: 46237000 32.3889 14.1698 -51.2175 14.1698 -40.6476 -74.7985 -51.2175 -74.7985 -23.5872 GPRESSAVG: 46237000 31.3726 14.9383 -51.8179 11.7557 -41.7263 -72.2937 -50.7086 -76.1926 -22.0896 TIMING: 46237000 CPU: 45447.2, 0.00889136/step Wall: 45447.2, 0.00889136/step, 9.29394 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46237000 1883.1725 10404.1025 6887.1064 85.2593 -67837.2839 -365.9257 0.0000 0.0000 21961.8035 -26981.7653 310.3533 -48943.5688 -26814.1044 309.9652 141.6378 132.4273 312381.9180 -10.6153 -10.8144 LDB: ============= START OF LOAD BALANCING ============== 45451.9 LDB: ============== END OF LOAD BALANCING =============== 45451.9 LDB: =============== DONE WITH MIGRATION ================ 45451.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45452.2 LDB: Largest compute 280 load 0.044323 is 14.7% of average load 0.301214 LDB: Average compute 0.011342 is 3.8% of average load 0.301214 LDB: TIME 45452.2 LOAD: AVG 0.301214 MAX 0.324681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45452.2 LOAD: AVG 0.301214 MAX 0.324681 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45452.2 LOAD: AVG 0.301214 MAX 0.319052 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45452.2 LDB: =============== DONE WITH MIGRATION ================ 45452.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46237500 262.59 298.601 22.2797 298.601 304.456 -146.545 22.2797 -146.545 -211.786 GPRESSURE: 46237500 349.418 124.621 -177.104 128.05 196.83 -52.76 -3.10483 -214.517 -94.4137 PRESSAVG: 46237500 51.0711 -13.9762 11.2109 -13.9762 -104.011 -23.4239 11.2109 -23.4239 -12.9119 GPRESSAVG: 46237500 50.4848 -13.7592 9.75939 -15.2211 -104.79 -24.9563 12.0131 -22.739 -13.3462 TIMING: 46237500 CPU: 45451.7, 0.00891918/step Wall: 45451.7, 0.00891918/step, 9.32178 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46237500 1954.0078 10358.0508 6905.5823 89.4768 -67972.8658 -455.6077 0.0000 0.0000 22435.3596 -26685.9963 317.0454 -49121.3559 -26503.3745 311.5760 118.4200 150.6116 310852.4250 -21.9507 -22.5504 PRESSURE: 46238000 -11.4019 -582.435 42.0478 -582.435 -131.869 467.083 42.0478 467.083 -226.61 GPRESSURE: 46238000 -31.6002 -506.534 38.6725 -613.307 -166.804 295.857 -21.3483 429.595 -141.104 PRESSAVG: 46238000 66.2784 2.64705 28.1564 2.64705 -24.6155 -30.8188 28.1564 -30.8188 11.8462 GPRESSAVG: 46238000 66.8436 3.21369 26.8051 0.806998 -25.0273 -31.9307 30.5759 -29.4835 10.8229 TIMING: 46238000 CPU: 45456.2, 0.00896742/step Wall: 45456.2, 0.00896742/step, 9.37096 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46238000 1896.6369 10399.2381 6872.9650 92.1173 -67578.1244 -580.3084 0.0000 0.0000 22122.9776 -26774.4978 312.6310 -48897.4754 -26603.5660 313.2307 -123.2935 -113.1692 311296.3574 17.8364 17.5464 PRESSURE: 46238500 297.541 -180.956 -365.481 -180.956 -322.068 -139.124 -365.481 -139.124 327.711 GPRESSURE: 46238500 232.701 -235.624 -351.688 -249.968 -303.623 -253.821 -250.172 25.1507 383.063 PRESSAVG: 46238500 30.0494 -49.2024 21.637 -49.2024 -72.1396 -11.5074 21.637 -11.5074 23.5648 GPRESSAVG: 46238500 28.0196 -48.7322 24.4699 -45.1542 -72.3102 -7.24954 20.6682 -10.559 23.5215 TIMING: 46238500 CPU: 45460.6, 0.00889329/step Wall: 45460.6, 0.00889329/step, 9.29225 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46238500 1836.9981 10496.0556 6841.0374 79.1359 -67530.0658 -677.2613 0.0000 0.0000 22044.1696 -26909.9306 311.5173 -48954.1002 -26741.6415 311.2081 101.0615 104.0472 311826.9659 -6.1751 -6.9230 LDB: ============= START OF LOAD BALANCING ============== 45466.1 LDB: ============== END OF LOAD BALANCING =============== 45466.1 LDB: =============== DONE WITH MIGRATION ================ 45466.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45466.5 LDB: Largest compute 118 load 0.040040 is 13.4% of average load 0.299373 LDB: Average compute 0.011339 is 3.8% of average load 0.299373 LDB: TIME 45466.5 LOAD: AVG 0.299373 MAX 0.324567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45466.5 LOAD: AVG 0.299373 MAX 0.324567 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45466.5 LOAD: AVG 0.299373 MAX 0.316349 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45466.5 LDB: =============== DONE WITH MIGRATION ================ 45466.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46239000 -370.639 1.47475 -129.004 1.47475 -1024.79 63.6565 -129.004 63.6565 -940.026 GPRESSURE: 46239000 -483.123 -143.744 -110.169 -51.3504 -864.649 -9.7568 -39.843 97.9681 -934.148 PRESSAVG: 46239000 67.3745 7.82392 26.2537 7.82392 -19.2398 -36.7962 26.2537 -36.7962 32.2503 GPRESSAVG: 46239000 67.1953 6.82826 24.6454 8.28814 -20.692 -38.0893 28.7394 -36.2258 32.4904 TIMING: 46239000 CPU: 45465.1, 0.00884956/step Wall: 45465.1, 0.00884956/step, 9.24533 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46239000 1930.9174 10238.2728 6882.6246 85.0795 -67612.5297 -698.7778 0.0000 0.0000 22031.6307 -27142.7826 311.3401 -49174.4133 -26960.5560 311.0882 -778.4857 -760.6398 312544.5589 26.7950 26.3312 PRESSURE: 46239500 336.957 -47.8924 -3.33251 -47.8924 -138.197 -31.1917 -3.33251 -31.1917 -259.708 GPRESSURE: 46239500 410.484 146.509 -56.3119 -44.388 -253.626 49.9946 40.1383 -190.556 -147.332 PRESSAVG: 46239500 94.5157 12.6284 13.6376 12.6284 -38.1226 17.6369 13.6376 17.6369 -10.7481 GPRESSAVG: 46239500 95.3225 12.221 14.9226 13.209 -36.2476 16.8304 11.0427 16.5374 -10.7707 TIMING: 46239500 CPU: 45469.5, 0.00888754/step Wall: 45469.5, 0.00888754/step, 9.28377 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46239500 1855.4260 10271.5339 6896.1798 81.6966 -67520.9592 -738.0888 0.0000 0.0000 21992.6083 -27161.6034 310.7887 -49154.2117 -26997.9327 310.9293 -20.3160 3.1755 310193.6003 15.2150 16.1014 WRITING COORDINATES TO DCD FILE AT STEP 46240000 WRITING COORDINATES TO RESTART FILE AT STEP 46240000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46240000 -288.864 798.599 -327.537 798.599 148.462 -168.8 -327.537 -168.8 -342.62 GPRESSURE: 46240000 -341.244 586.189 -193.013 637.383 108.238 -102.627 -249.517 -128.951 -164.326 PRESSAVG: 46240000 12.796 -39.2442 37.2945 -39.2442 -53.9964 -11.7207 37.2945 -11.7207 22.0726 GPRESSAVG: 46240000 12.9986 -40.4566 36.7355 -41.7866 -54.8999 -11.2902 38.6211 -11.1099 21.3699 TIMING: 46240000 CPU: 45474, 0.00891292/step Wall: 45474, 0.00891292/step, 9.30905 hours remaining, 3762.855469 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: 46240000 1889.1404 10372.1817 6850.6897 83.6074 -67723.9929 -525.9886 0.0000 0.0000 22016.4120 -27037.9504 311.1250 -49054.3623 -26862.5288 310.5899 -161.0072 -132.4438 312248.3614 -6.3759 -6.8438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46240000 WRITING VELOCITIES TO RESTART FILE AT STEP 46240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46240500 338.828 -184.899 -75.5943 -184.899 -535.215 11.9129 -75.5943 11.9129 867.554 GPRESSURE: 46240500 301.524 -257.286 -260.938 -97.1368 -414.971 57.6175 71.6285 79.5873 805.729 PRESSAVG: 46240500 -8.50791 -114.708 22.6529 -114.708 32.0105 -18.0997 22.6529 -18.0997 9.33093 GPRESSAVG: 46240500 -10.8654 -113.876 23.6993 -114.14 31.4911 -17.0493 22.8267 -19.3985 9.87774 TIMING: 46240500 CPU: 45478.4, 0.00887345/step Wall: 45478.4, 0.00887345/step, 9.26659 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46240500 1870.9090 10388.6811 6917.0016 94.3170 -68010.2767 -437.6734 0.0000 0.0000 22139.6368 -27037.4046 312.8664 -49177.0414 -26860.5613 311.0354 223.7225 230.7607 309461.3282 10.9445 10.1678 LDB: ============= START OF LOAD BALANCING ============== 45480.3 LDB: ============== END OF LOAD BALANCING =============== 45480.3 LDB: =============== DONE WITH MIGRATION ================ 45480.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45480.7 LDB: Largest compute 2794 load 0.036466 is 12.1% of average load 0.301672 LDB: Average compute 0.011362 is 3.8% of average load 0.301672 LDB: TIME 45480.7 LOAD: AVG 0.301672 MAX 0.329648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45480.7 LOAD: AVG 0.301672 MAX 0.329648 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45480.7 LOAD: AVG 0.301672 MAX 0.319569 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45480.7 LDB: =============== DONE WITH MIGRATION ================ 45480.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46241000 776.131 -118.842 -137.737 -118.842 248.601 -1.22792 -137.737 -1.22792 323.941 GPRESSURE: 46241000 817.421 -79.6184 -187.285 -119.25 243.012 33.995 -229.988 138.502 345.852 PRESSAVG: 46241000 39.2721 -21.4927 -39.2639 -21.4927 25.4332 1.73729 -39.2639 1.73729 17.2165 GPRESSAVG: 46241000 40.388 -21.4125 -40.6572 -22.0311 23.9991 0.265888 -38.5031 1.50309 17.0423 TIMING: 46241000 CPU: 45482.8, 0.00890292/step Wall: 45482.8, 0.00890292/step, 9.29613 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46241000 1893.3446 10358.5432 6877.3963 86.3267 -67755.5367 -600.3441 0.0000 0.0000 22056.4337 -27083.8363 311.6906 -49140.2700 -26911.5116 311.2672 449.5575 468.7616 310858.3556 27.3073 27.1431 PRESSURE: 46241500 115.154 -305.772 11.5443 -305.772 -187.921 -77.1332 11.5443 -77.1332 -261.838 GPRESSURE: 46241500 198.458 -220.109 120.101 -399.394 -88.6805 -78.3777 92.5695 -199.132 -349.102 PRESSAVG: 46241500 -24.5518 -80.3794 -32.9436 -80.3794 30.611 76.523 -32.9436 76.523 29.8022 GPRESSAVG: 46241500 -23.9401 -81.6629 -32.1151 -82.35 28.2673 77.5618 -35.4218 77.9894 30.4187 TIMING: 46241500 CPU: 45487.3, 0.00888714/step Wall: 45487.3, 0.00888714/step, 9.27842 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46241500 1854.5966 10291.8180 6907.9001 82.5751 -67479.5741 -701.0608 0.0000 0.0000 22090.8864 -26952.8587 312.1775 -49043.7452 -26775.8353 311.3275 -111.5351 -79.7747 311935.6104 11.9538 11.5820 PRESSURE: 46242000 135.69 -461.441 -185.786 -461.441 -158.172 167.827 -185.786 167.827 98.993 GPRESSURE: 46242000 192.228 -342.726 -176.548 -466.278 -134.113 130.974 -158.078 250.107 94.2769 PRESSAVG: 46242000 -53.3085 -36.7353 -2.47744 -36.7353 62.8993 23.0673 -2.47744 23.0673 9.33593 GPRESSAVG: 46242000 -51.8532 -33.8786 -1.90694 -36.6841 63.512 23.4453 -0.683638 24.6294 7.30067 TIMING: 46242000 CPU: 45491.7, 0.00888075/step Wall: 45491.7, 0.00888076/step, 9.27052 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46242000 1806.2037 10331.5051 6829.9080 84.2239 -67789.0938 -486.9729 0.0000 0.0000 21938.2613 -27285.9646 310.0206 -49224.2259 -27109.7192 310.1359 25.5038 50.7976 311802.3116 6.3089 6.3198 LDB: ============= START OF LOAD BALANCING ============== 45494.6 LDB: ============== END OF LOAD BALANCING =============== 45494.6 LDB: =============== DONE WITH MIGRATION ================ 45494.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45494.9 LDB: Largest compute 118 load 0.039594 is 13.2% of average load 0.299897 LDB: Average compute 0.011348 is 3.8% of average load 0.299897 LDB: TIME 45494.9 LOAD: AVG 0.299897 MAX 0.323089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45494.9 LOAD: AVG 0.299897 MAX 0.323089 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45494.9 LOAD: AVG 0.299897 MAX 0.317581 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45494.9 LDB: =============== DONE WITH MIGRATION ================ 45494.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46242500 -73.9423 118.878 292.735 118.878 -244.098 77.1162 292.735 77.1162 -583.959 GPRESSURE: 46242500 -15.1793 111.003 281.41 140.713 -271.569 88.067 445.596 108.306 -544.137 PRESSAVG: 46242500 -53.8971 -29.7259 -21.6707 -29.7259 94.4916 -41.1077 -21.6707 -41.1077 13.7671 GPRESSAVG: 46242500 -53.3975 -31.5781 -21.5897 -29.7158 94.0395 -39.344 -22.5672 -44.3985 15.8817 TIMING: 46242500 CPU: 45496.2, 0.00892572/step Wall: 45496.2, 0.00892572/step, 9.31622 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46242500 1861.9619 10288.5905 6874.1660 83.5614 -67608.5977 -603.2612 0.0000 0.0000 22071.9643 -27031.6149 311.9101 -49103.5792 -26855.4823 310.1360 -300.6665 -276.9618 311489.1596 18.1206 18.8412 PRESSURE: 46243000 128.905 34.2564 -43.7617 34.2564 -388.59 -4.65505 -43.7617 -4.65505 48.98 GPRESSURE: 46243000 60.9814 144.671 -212.681 -41.4192 -370.941 -238.974 79.3284 144.178 87.6086 PRESSAVG: 46243000 -11.2405 -55.747 6.27353 -55.747 36.9898 -39.0455 6.27353 -39.0455 -39.1105 GPRESSAVG: 46243000 -11.5813 -55.4799 6.35047 -55.4345 37.2197 -41.2229 3.97033 -37.4411 -39.2554 TIMING: 46243000 CPU: 45500.6, 0.00884637/step Wall: 45500.6, 0.00884637/step, 9.23217 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46243000 1941.5915 10344.3908 6941.6342 93.9839 -67536.3175 -720.5739 0.0000 0.0000 21970.4050 -26964.8860 310.4749 -48935.2910 -26797.2787 311.3433 -70.2351 -74.1170 311696.3525 -4.4537 -4.5390 PRESSURE: 46243500 84.8284 -88.541 -83.3883 -88.541 213.105 306.213 -83.3883 306.213 -677.747 GPRESSURE: 46243500 113.378 -99.6557 -141.549 -203.169 191.529 479.761 -87.076 404.53 -581.281 PRESSAVG: 46243500 36.8363 -38.1798 26.7919 -38.1798 -31.3712 -39.4197 26.7919 -39.4197 35.8728 GPRESSAVG: 46243500 38.713 -36.5095 25.9632 -40.0996 -32.2945 -37.4448 27.9589 -39.9242 34.7446 TIMING: 46243500 CPU: 45505, 0.00883141/step Wall: 45505, 0.00883141/step, 9.21533 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46243500 1897.0054 10380.6168 6806.6217 86.8654 -67624.3666 -683.7029 0.0000 0.0000 21783.1265 -27353.8338 307.8284 -49136.9603 -27178.4976 310.2181 -126.6048 -92.1247 311641.8058 13.7793 13.7210 LDB: ============= START OF LOAD BALANCING ============== 45508.7 LDB: ============== END OF LOAD BALANCING =============== 45508.7 LDB: =============== DONE WITH MIGRATION ================ 45508.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45509.1 LDB: Largest compute 280 load 0.039020 is 13.0% of average load 0.300949 LDB: Average compute 0.011398 is 3.8% of average load 0.300949 LDB: TIME 45509.1 LOAD: AVG 0.300949 MAX 0.320925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45509.1 LOAD: AVG 0.300949 MAX 0.320925 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45509.1 LOAD: AVG 0.300949 MAX 0.318526 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45509.1 LDB: =============== DONE WITH MIGRATION ================ 45509.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46244000 401.675 -23.3121 123.724 -23.3121 -367.51 -23.147 123.724 -23.147 536.39 GPRESSURE: 46244000 284.346 -107.969 177.483 -136.142 -310.414 157.332 -24.9254 91.6961 681.188 PRESSAVG: 46244000 47.0075 -10.951 53.9679 -10.951 -20.017 33.1022 53.9679 33.1022 -16.0605 GPRESSAVG: 46244000 48.0423 -10.8759 54.9196 -10.4671 -18.5001 34.0122 53.3635 34.5485 -15.1514 TIMING: 46244000 CPU: 45509.5, 0.00889553/step Wall: 45509.5, 0.00889553/step, 9.281 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46244000 1844.2164 10289.4782 6835.4156 86.4904 -67822.4451 -565.0744 0.0000 0.0000 21847.9574 -27483.9614 308.7445 -49331.9188 -27309.7967 309.0064 190.1852 218.3733 311262.8831 3.6433 4.7970 PRESSURE: 46244500 -306.957 -39.1332 111.258 -39.1332 -67.0249 333.461 111.258 333.461 -198.549 GPRESSURE: 46244500 -343.768 -205.117 243.585 88.9778 121.083 215.836 34.3409 85.9686 -230.03 PRESSAVG: 46244500 52.6183 46.0593 8.41465 46.0593 -47.7005 -6.13316 8.41465 -6.13316 8.13755 GPRESSAVG: 46244500 53.1791 45.9733 6.44088 45.2217 -45.0029 -8.68804 10.1921 -5.19235 9.52227 TIMING: 46244500 CPU: 45513.9, 0.00889951/step Wall: 45513.9, 0.00889951/step, 9.28392 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46244500 1826.5608 10261.6497 6819.2221 83.9885 -67840.9708 -601.0989 0.0000 0.0000 22014.2644 -27436.3842 311.0947 -49450.6487 -27264.5249 308.9914 -190.8436 -150.9049 310573.4986 4.3518 5.8995 WRITING COORDINATES TO DCD FILE AT STEP 46245000 WRITING COORDINATES TO RESTART FILE AT STEP 46245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46245000 75.5344 441.881 -72.5462 441.881 228.898 -128.933 -72.5462 -128.933 510.924 GPRESSURE: 46245000 191.447 314.775 -25.2749 539.148 294.732 -82.8761 41.5046 -303.962 331.787 PRESSAVG: 46245000 -2.10023 4.46816 21.1292 4.46816 9.1021 -39.9565 21.1292 -39.9565 5.47261 GPRESSAVG: 46245000 -0.915936 2.79421 23.5225 4.24667 7.88043 -40.8928 18.0749 -36.6792 5.37128 TIMING: 46245000 CPU: 45518.4, 0.00900832/step Wall: 45518.4, 0.00900832/step, 9.39618 hours remaining, 3762.855469 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: 46245000 1914.9798 10376.7565 6827.9247 81.5801 -67995.1940 -368.6794 0.0000 0.0000 21911.2475 -27251.3848 309.6389 -49162.6323 -27076.7634 309.4915 271.7856 272.6549 310440.0867 4.1582 4.1119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46245000 LDB: ============= START OF LOAD BALANCING ============== 45523.1 LDB: ============== END OF LOAD BALANCING =============== 45523.1 LDB: =============== DONE WITH MIGRATION ================ 45523.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45523.4 LDB: Largest compute 280 load 0.038451 is 12.7% of average load 0.301652 LDB: Average compute 0.011380 is 3.8% of average load 0.301652 LDB: TIME 45523.4 LOAD: AVG 0.301652 MAX 0.327685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45523.4 LOAD: AVG 0.301652 MAX 0.327685 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45523.4 LOAD: AVG 0.301652 MAX 0.319575 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45523.5 LDB: =============== DONE WITH MIGRATION ================ 45523.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46245500 -449.089 -159.837 -136.002 -159.837 -62.5824 -248.58 -136.002 -248.58 -370.053 GPRESSURE: 46245500 -411.126 -161.557 130.891 20.1455 10.1936 -375.547 -181.845 -136.357 -475.375 PRESSAVG: 46245500 -59.9902 -12.4132 -0.977784 -12.4132 69.9526 -32.5755 -0.977784 -32.5755 2.49742 GPRESSAVG: 46245500 -60.6154 -9.91296 -0.307369 -12.1661 72.3061 -32.0836 -0.972631 -32.6806 1.18706 TIMING: 46245500 CPU: 45522.9, 0.00900836/step Wall: 45522.9, 0.00900836/step, 9.39497 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46245500 1913.3685 10547.3072 6815.4714 81.8848 -67703.6909 -636.5136 0.0000 0.0000 22087.1468 -26895.0257 312.1246 -48982.1725 -26720.6244 311.4544 -293.9079 -292.1027 311327.8312 4.1533 4.2926 PRESSURE: 46246000 218.375 -175.515 282.485 -175.515 111.217 -220.184 282.485 -220.184 252.773 GPRESSURE: 46246000 247.288 -280.932 438.501 -181.496 267.384 -320.806 393.214 -77.6881 146.877 PRESSAVG: 46246000 -46.4886 -53.0175 39.0061 -53.0175 88.2141 24.836 39.0061 24.836 21.1728 GPRESSAVG: 46246000 -45.1781 -55.4095 39.673 -53.5102 89.911 26.0088 38.752 24.0367 20.9431 TIMING: 46246000 CPU: 45527.4, 0.00898017/step Wall: 45527.4, 0.00898017/step, 9.36432 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46246000 1856.2564 10329.6906 6932.9851 66.8049 -67681.0482 -638.4991 0.0000 0.0000 22025.7081 -27108.1022 311.2564 -49133.8103 -26939.3948 311.2161 194.1218 220.5162 310505.2303 20.9661 21.8920 PRESSURE: 46246500 -353.482 -293.153 -106.788 -293.153 163.06 87.1115 -106.788 87.1115 -430.294 GPRESSURE: 46246500 -370.585 -106.893 -161.44 -231.701 144.26 150.391 -178.962 102.079 -359.431 PRESSAVG: 46246500 -48.8547 -76.8398 -18.0282 -76.8398 57.0922 9.7846 -18.0282 9.7846 29.3817 GPRESSAVG: 46246500 -49.9035 -75.5867 -17.2842 -76.6053 56.7153 8.22662 -19.8256 10.146 31.6401 TIMING: 46246500 CPU: 45531.9, 0.00895162/step Wall: 45531.9, 0.00895162/step, 9.33331 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46246500 1899.7824 10488.6498 6838.9174 76.6104 -67567.4313 -807.6224 0.0000 0.0000 21966.0012 -27105.0925 310.4127 -49071.0937 -26934.0046 311.5032 -206.9052 -195.2518 310668.2327 12.5398 12.8173 LDB: ============= START OF LOAD BALANCING ============== 45537.4 LDB: ============== END OF LOAD BALANCING =============== 45537.4 LDB: =============== DONE WITH MIGRATION ================ 45537.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45537.8 LDB: Largest compute 280 load 0.038798 is 12.9% of average load 0.301588 LDB: Average compute 0.011372 is 3.8% of average load 0.301588 LDB: TIME 45537.8 LOAD: AVG 0.301588 MAX 0.329383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45537.8 LOAD: AVG 0.301588 MAX 0.329383 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45537.8 LOAD: AVG 0.301588 MAX 0.319112 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45537.8 LDB: =============== DONE WITH MIGRATION ================ 45537.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46247000 170.332 -557.986 465.776 -557.986 300.135 -255.987 465.776 -255.987 -93.7357 GPRESSURE: 46247000 254.705 -410.17 384.467 -212.498 282.115 -219.512 335.212 -289.017 -126.768 PRESSAVG: 46247000 -32.9081 -30.2816 -42.1681 -30.2816 -1.30776 -73.2156 -42.1681 -73.2156 16.7673 GPRESSAVG: 46247000 -31.81 -28.4452 -44.3441 -29.2213 -1.01163 -72.7396 -39.3214 -73.8833 15.7135 TIMING: 46247000 CPU: 45536.4, 0.00893175/step Wall: 45536.4, 0.00893175/step, 9.31135 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46247000 1863.4604 10431.9247 6840.9030 82.6971 -67931.9783 -577.7038 0.0000 0.0000 21972.6175 -27318.0794 310.5062 -49290.6968 -27144.9704 309.9315 125.5771 136.6840 309996.0651 -5.8162 -5.7027 PRESSURE: 46247500 -285.521 49.0353 69.0802 49.0353 -603.232 -399.1 69.0802 -399.1 -752.095 GPRESSURE: 46247500 -163.96 62.7272 6.43079 124.64 -588.907 -288.674 -48.9703 -360.122 -860.101 PRESSAVG: 46247500 -4.65091 -48.6508 -20.2201 -48.6508 5.86483 -13.2497 -20.2201 -13.2497 -10.6663 GPRESSAVG: 46247500 -2.80374 -50.0666 -18.3733 -47.9757 3.87515 -13.0748 -20.2351 -14.4293 -10.3376 TIMING: 46247500 CPU: 45540.9, 0.00901335/step Wall: 45540.9, 0.00901335/step, 9.39516 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46247500 1845.1483 10353.5900 6831.2541 79.2560 -67520.3786 -890.3354 0.0000 0.0000 21874.9029 -27426.5627 309.1253 -49301.4656 -27254.9000 309.2868 -546.9495 -537.6559 312048.2128 -3.1508 -3.0887 PRESSURE: 46248000 306.331 -97.7821 309.963 -97.7821 201.455 -274.696 309.963 -274.696 -136.997 GPRESSURE: 46248000 346.67 -81.6634 339.871 -307.758 142.68 -221.219 241.922 -299.035 -28.1235 PRESSAVG: 46248000 76.3776 -42.5224 52.5763 -42.5224 -48.2202 -70.1283 52.5763 -70.1283 24.0189 GPRESSAVG: 46248000 77.852 -40.205 49.3361 -44.3158 -48.0227 -69.7966 52.6644 -67.211 25.9016 TIMING: 46248000 CPU: 45545.3, 0.00893666/step Wall: 45545.3, 0.00893666/step, 9.31398 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46248000 1895.2124 10425.2127 6847.4917 71.2369 -67852.3089 -451.4694 0.0000 0.0000 21868.5969 -27196.0276 309.0362 -49064.6246 -27034.4885 309.3011 123.5964 153.7420 311851.9056 17.3921 18.5770 PRESSURE: 46248500 111.418 -13.2423 -231.004 -13.2423 550.211 -36.3301 -231.004 -36.3301 159.575 GPRESSURE: 46248500 137.981 62.0726 -171.989 -114.764 521.16 -21.7795 -54.0659 -5.61994 170.973 PRESSAVG: 46248500 -7.87985 10.1114 58.5652 10.1114 -32.9935 -7.14606 58.5652 -7.14606 23.9315 GPRESSAVG: 46248500 -7.04586 8.92684 58.8153 11.7023 -32.1464 -7.11257 60.511 -10.3864 22.8305 TIMING: 46248500 CPU: 45549.8, 0.00893556/step Wall: 45549.8, 0.00893556/step, 9.31159 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46248500 1843.0362 10338.4123 6818.1279 65.1407 -67521.4061 -657.5853 0.0000 0.0000 21812.7932 -27301.4812 308.2476 -49114.2744 -27138.4520 309.5994 273.7348 276.7048 311532.3611 -5.6473 -5.4539 LDB: ============= START OF LOAD BALANCING ============== 45551.8 LDB: ============== END OF LOAD BALANCING =============== 45551.8 LDB: =============== DONE WITH MIGRATION ================ 45551.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45552.1 LDB: Largest compute 280 load 0.039713 is 13.2% of average load 0.300895 LDB: Average compute 0.011353 is 3.8% of average load 0.300895 LDB: TIME 45552.1 LOAD: AVG 0.300895 MAX 0.320244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45552.1 LOAD: AVG 0.300895 MAX 0.320244 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45552.1 LOAD: AVG 0.300895 MAX 0.317757 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45552.1 LDB: =============== DONE WITH MIGRATION ================ 45552.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46249000 596.71 -327.805 -313.171 -327.805 -142.69 -178.136 -313.171 -178.136 197.048 GPRESSURE: 46249000 513.901 -191.887 -374.649 -428.765 30.6591 -157.954 -345.297 -192.796 118.063 PRESSAVG: 46249000 -83.4192 -0.649976 16.99 -0.649976 97.7287 -6.98556 16.99 -6.98556 -22.237 GPRESSAVG: 46249000 -84.1536 -1.15226 15.9753 0.970368 98.1946 -6.73408 16.8369 -7.58245 -22.8671 TIMING: 46249000 CPU: 45554.3, 0.00894691/step Wall: 45554.3, 0.00894691/step, 9.32219 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46249000 1900.3175 10426.9302 6852.9816 83.1525 -67723.4249 -744.2696 0.0000 0.0000 21923.8043 -27280.5084 309.8163 -49204.3127 -27114.7085 310.3201 217.0224 220.8745 310488.7505 -2.6425 -2.9421 PRESSURE: 46249500 191.419 -99.975 -156.792 -99.975 -240.504 91.8025 -156.792 91.8025 -9.09993 GPRESSURE: 46249500 31.2863 -101.902 -156.348 1.80515 -158.678 232.876 -49.2694 116.666 117.66 PRESSAVG: 46249500 39.972 -8.39416 -12.0091 -8.39416 17.2776 2.61788 -12.0091 2.61788 5.32486 GPRESSAVG: 46249500 39.0482 -9.85347 -12.3365 -8.53701 17.4138 1.49546 -13.17 1.65713 5.16905 TIMING: 46249500 CPU: 45558.8, 0.0089597/step Wall: 45558.8, 0.0089597/step, 9.33426 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46249500 1914.6391 10246.0108 6828.0696 66.2386 -67736.2588 -576.2781 0.0000 0.0000 22046.0582 -27211.5205 311.5440 -49257.5787 -27040.3808 309.1957 -19.3949 -3.2438 310014.3467 20.8582 20.5437 WRITING COORDINATES TO DCD FILE AT STEP 46250000 WRITING COORDINATES TO RESTART FILE AT STEP 46250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46250000 -284.457 -445.953 -398.278 -445.953 338.8 -417.37 -398.278 -417.37 46.2504 GPRESSURE: 46250000 -217.468 -297.151 -189.152 -458.365 370.111 -385.285 -321.96 -485.285 -6.78072 PRESSAVG: 46250000 -55.1101 36.0292 0.891437 36.0292 2.98875 -16.1223 0.891437 -16.1223 25.9546 GPRESSAVG: 46250000 -54.967 35.3499 1.45212 37.1082 1.05503 -17.3879 1.87995 -15.0334 26.7157 TIMING: 46250000 CPU: 45563.3, 0.00901414/step Wall: 45563.3, 0.00901414/step, 9.38973 hours remaining, 3762.855469 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: 46250000 1839.0197 10272.0213 6856.6901 95.9534 -67472.3949 -637.7803 0.0000 0.0000 21903.9044 -27142.5865 309.5351 -49046.4909 -26970.0996 309.8469 33.5311 48.6209 311060.2189 -8.7223 -9.0654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46250000 LDB: ============= START OF LOAD BALANCING ============== 45566.1 LDB: ============== END OF LOAD BALANCING =============== 45566.1 LDB: =============== DONE WITH MIGRATION ================ 45566.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45566.5 LDB: Largest compute 118 load 0.037638 is 12.5% of average load 0.300875 LDB: Average compute 0.011363 is 3.8% of average load 0.300875 LDB: TIME 45566.5 LOAD: AVG 0.300875 MAX 0.327309 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45566.5 LOAD: AVG 0.300875 MAX 0.327309 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45566.5 LOAD: AVG 0.300875 MAX 0.318225 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45566.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45566.5 PRESSURE: 46250500 485.567 81.5845 48.2958 81.5845 960.635 97.2628 48.2958 97.2628 486.605 GPRESSURE: 46250500 564.354 -22.7946 -80.1649 214.828 885.253 131.16 -5.95128 17.0708 572.322 PRESSAVG: 46250500 43.3446 5.43447 4.83571 5.43447 -6.95463 -33.4585 4.83571 -33.4585 54.718 GPRESSAVG: 46250500 44.1455 7.71126 2.69727 6.22636 -7.52014 -32.6344 -0.103597 -34.8182 53.8362 TIMING: 46250500 CPU: 45567.8, 0.00896878/step Wall: 45567.8, 0.00896878/step, 9.34123 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46250500 1848.8433 10355.5933 6901.7996 77.5990 -67718.3216 -424.7551 0.0000 0.0000 21862.5057 -27096.7359 308.9501 -48959.2416 -26926.5125 310.3136 644.2690 673.9762 310181.4267 30.3693 30.1539 PRESSURE: 46251000 -276.733 -109.863 -165.509 -109.863 440.844 -240.289 -165.509 -240.289 91.0421 GPRESSURE: 46251000 -91.9356 -125.607 -61.9397 -193.085 507.548 -146.774 -176.829 -330.734 -85.6304 PRESSAVG: 46251000 -4.33449 -40.033 -45.5194 -40.033 16.0139 -18.5591 -45.5194 -18.5591 13.7141 GPRESSAVG: 46251000 -4.06305 -40.2309 -44.8857 -40.2074 14.1086 -19.2862 -44.7042 -17.2726 14.0315 TIMING: 46251000 CPU: 45572.2, 0.00898005/step Wall: 45572.2, 0.00898005/step, 9.35172 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46251000 1873.8871 10393.7367 6859.5126 84.3239 -67796.2906 -633.6497 0.0000 0.0000 21900.3621 -27318.1180 309.4851 -49218.4801 -27146.1627 310.8092 85.0509 109.9938 310136.3127 8.4645 8.0257 PRESSURE: 46251500 103.984 90.8816 118.498 90.8816 -183.247 111.232 118.498 111.232 -486.761 GPRESSURE: 46251500 104.988 100.771 50.0467 188.11 -131.679 234.421 312.265 -14.5717 -521.354 PRESSAVG: 46251500 -73.3235 -18.676 -42.6803 -18.676 81.8418 -21.5642 -42.6803 -21.5642 -3.99898 GPRESSAVG: 46251500 -73.9068 -17.9996 -43.4345 -19.9318 79.5582 -21.6494 -43.4544 -20.4736 -3.34845 TIMING: 46251500 CPU: 45576.7, 0.00893631/step Wall: 45576.7, 0.00893631/step, 9.30493 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46251500 1801.9939 10371.2182 6833.8992 74.9946 -67910.4939 -546.0700 0.0000 0.0000 21970.8984 -27403.5595 310.4819 -49374.4579 -27223.4177 309.4022 -188.6748 -182.6818 310926.4350 1.5064 0.7676 LDB: ============= START OF LOAD BALANCING ============== 45580.5 LDB: ============== END OF LOAD BALANCING =============== 45580.5 LDB: =============== DONE WITH MIGRATION ================ 45580.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45580.8 LDB: Largest compute 2468 load 0.036937 is 12.3% of average load 0.299728 LDB: Average compute 0.011317 is 3.8% of average load 0.299728 LDB: TIME 45580.8 LOAD: AVG 0.299728 MAX 0.328324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45580.8 LOAD: AVG 0.299728 MAX 0.328324 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45580.8 LOAD: AVG 0.299728 MAX 0.315588 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45580.8 LDB: =============== DONE WITH MIGRATION ================ 45580.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46252000 -501.571 -334.154 -155.123 -334.154 658.89 132.172 -155.123 132.172 13.0017 GPRESSURE: 46252000 -304.456 -418.897 -106.711 -388.295 623.6 53.0516 -348.891 171.099 16.7716 PRESSAVG: 46252000 -87.8267 -51.946 -28.3701 -51.946 30.0208 -34.762 -28.3701 -34.762 -4.65259 GPRESSAVG: 46252000 -86.9806 -54.4465 -31.0257 -50.8592 29.2386 -34.5651 -26.5162 -35.3287 -3.76925 TIMING: 46252000 CPU: 45581.2, 0.00894078/step Wall: 45581.2, 0.00894078/step, 9.30834 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46252000 1885.4729 10252.4750 6908.5151 74.5198 -67875.9540 -450.6760 0.0000 0.0000 22131.1002 -27074.5469 312.7458 -49205.6471 -26903.3480 310.1741 56.7735 111.9720 311959.9304 -20.8195 -20.5038 PRESSURE: 46252500 506.672 -121.883 88.952 -121.883 335.362 -106.979 88.952 -106.979 707.435 GPRESSURE: 46252500 376.798 -120.954 -1.25526 -98.6415 347.027 -28.9748 93.2758 -204.014 926.586 PRESSAVG: 46252500 39.8968 -68.869 -28.5054 -68.869 -23.0907 -20.2111 -28.5054 -20.2111 -15.6958 GPRESSAVG: 46252500 40.0639 -69.9284 -28.4143 -66.7027 -25.0151 -20.4624 -28.991 -18.6065 -15.537 TIMING: 46252500 CPU: 45585.6, 0.00890438/step Wall: 45585.6, 0.00890438/step, 9.26921 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46252500 1903.4030 10319.9801 6836.1226 88.7986 -67938.2627 -402.0611 0.0000 0.0000 22072.0153 -27120.0042 311.9108 -49192.0195 -26942.0197 310.5561 516.4896 550.1372 311319.1425 0.3701 -0.1627 PRESSURE: 46253000 -239.758 -252.17 -127.592 -252.17 226.627 -98.6102 -127.592 -98.6102 406.684 GPRESSURE: 46253000 -233.433 -433.027 -90.2574 -56.7671 299.21 -139.865 33.2643 -70.3028 375.37 PRESSAVG: 46253000 -11.5703 -42.2785 31.0495 -42.2785 26.6624 -10.8179 31.0495 -10.8179 -5.55295 GPRESSAVG: 46253000 -10.7473 -39.8064 32.8976 -40.6733 26.2159 -9.81434 29.061 -10.2623 -5.66513 TIMING: 46253000 CPU: 45590.1, 0.00887636/step Wall: 45590.1, 0.00887637/step, 9.23882 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46253000 1846.8254 10372.9500 6890.2668 71.4776 -68191.2350 -322.2432 0.0000 0.0000 22073.1385 -27258.8199 311.9267 -49331.9584 -27080.1705 309.5664 131.1845 147.0490 311507.7523 3.1797 3.2678 LDB: ============= START OF LOAD BALANCING ============== 45594.7 LDB: ============== END OF LOAD BALANCING =============== 45594.7 LDB: =============== DONE WITH MIGRATION ================ 45594.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45595 LDB: Largest compute 280 load 0.036921 is 12.3% of average load 0.300554 LDB: Average compute 0.011342 is 3.8% of average load 0.300554 LDB: TIME 45595.1 LOAD: AVG 0.300554 MAX 0.32168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45595.1 LOAD: AVG 0.300554 MAX 0.32168 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45595.1 LOAD: AVG 0.300554 MAX 0.318396 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45595.1 LDB: =============== DONE WITH MIGRATION ================ 45595.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46253500 -497.557 -212.085 -280.473 -212.085 -286.596 -317.14 -280.473 -317.14 -30.7188 GPRESSURE: 46253500 -293.68 -219.735 -365.704 -84.6896 -298.535 -316.818 -260.611 -359.634 -178.333 PRESSAVG: 46253500 -89.8836 -86.645 -26.5617 -86.645 28.518 -11.8921 -26.5617 -11.8921 0.735769 GPRESSAVG: 46253500 -90.4981 -86.6582 -28.4987 -86.5044 29.6605 -12.6229 -24.2432 -11.8268 0.0173505 TIMING: 46253500 CPU: 45594.5, 0.00892289/step Wall: 45594.5, 0.00892289/step, 9.286 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46253500 1867.9944 10277.5949 6826.0863 83.0631 -67810.5797 -687.2063 0.0000 0.0000 21958.1942 -27484.8531 310.3023 -49443.0473 -27302.1091 309.1406 -271.6240 -256.8493 312433.0156 -20.2099 -20.2734 PRESSURE: 46254000 -160.808 -77.6967 202.197 -77.6967 735.864 195.915 202.197 195.915 198.383 GPRESSURE: 46254000 -155.155 -98.5547 167.073 -228.579 728.581 174.483 231.591 25.8353 175.992 PRESSAVG: 46254000 52.8758 -18.5373 -42.2228 -18.5373 12.5682 36.7435 -42.2228 36.7435 10.0834 GPRESSAVG: 46254000 51.3147 -20.0274 -41.9174 -19.125 11.6603 37.4839 -40.0506 35.5879 10.6248 TIMING: 46254000 CPU: 45599, 0.0088815/step Wall: 45599, 0.0088815/step, 9.2417 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46254000 1865.0862 10412.1135 6897.1845 81.4824 -67760.8552 -552.0421 0.0000 0.0000 21848.5665 -27208.4642 308.7531 -49057.0308 -27035.8416 309.6410 257.8134 249.8061 312606.5483 25.1758 24.5333 PRESSURE: 46254500 518.209 -106.292 -102.459 -106.292 879.1 -81.8593 -102.459 -81.8593 403.56 GPRESSURE: 46254500 436.8 -340.188 157.234 -106.861 977.598 145.926 40.7169 -128.152 408.898 PRESSAVG: 46254500 -41.0348 -29.9112 -6.91241 -29.9112 -16.0597 -0.0934527 -6.91241 -0.0934527 -2.26153 GPRESSAVG: 46254500 -42.1379 -30.4193 -5.15556 -29.3848 -17.1813 -0.261414 -7.87144 2.63427 -3.27193 TIMING: 46254500 CPU: 45603.4, 0.00891697/step Wall: 45603.4, 0.00891697/step, 9.27736 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46254500 1897.9101 10437.2784 6856.6788 82.2770 -67949.1661 -375.5256 0.0000 0.0000 22173.2883 -26877.2591 313.3419 -49050.5474 -26700.1734 311.7644 600.2898 607.7652 309954.9040 -19.7853 -20.8637 LDB: ============= START OF LOAD BALANCING ============== 45608.9 LDB: ============== END OF LOAD BALANCING =============== 45608.9 LDB: =============== DONE WITH MIGRATION ================ 45608.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45609.3 LDB: Largest compute 118 load 0.040568 is 13.5% of average load 0.299629 LDB: Average compute 0.011324 is 3.8% of average load 0.299629 LDB: TIME 45609.3 LOAD: AVG 0.299629 MAX 0.326364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45609.3 LOAD: AVG 0.299629 MAX 0.326364 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45609.3 LOAD: AVG 0.299629 MAX 0.316948 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45609.3 LDB: =============== DONE WITH MIGRATION ================ 45609.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46255000 WRITING COORDINATES TO RESTART FILE AT STEP 46255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46255000 -345.151 -287.046 -40.8833 -287.046 -201.226 -19.3039 -40.8833 -19.3039 -543.382 GPRESSURE: 46255000 -335.598 -208.608 -10.9191 -202.245 -247.69 -180.305 -130.941 25.1301 -441.849 PRESSAVG: 46255000 -31.3037 -84.3706 -6.82804 -84.3706 52.5928 1.46833 -6.82804 1.46833 9.15689 GPRESSAVG: 46255000 -30.2521 -82.8822 -7.38703 -82.3847 52.8117 1.43924 -8.61771 0.281844 8.89607 TIMING: 46255000 CPU: 45607.9, 0.00896728/step Wall: 45607.9, 0.00896728/step, 9.32846 hours remaining, 3762.855469 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: 46255000 1935.4395 10427.0553 6850.8868 81.5957 -67409.5136 -741.4002 0.0000 0.0000 21868.7768 -26987.1597 309.0387 -48855.9365 -26823.5896 311.5937 -363.2531 -341.7123 312091.0327 10.1487 10.4852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46255000 PRESSURE: 46255500 143.552 235.641 155.429 235.641 -281.346 -212.422 155.429 -212.422 -561.997 GPRESSURE: 46255500 47.7172 245.218 70.0752 178.526 -89.4652 -189.954 492.183 -82.1747 -587.385 PRESSAVG: 46255500 -80.3302 -41.2811 -7.26098 -41.2811 60.2091 -65.5978 -7.26098 -65.5978 9.96764 GPRESSAVG: 46255500 -79.557 -42.6537 -7.76376 -41.9103 60.9377 -62.6381 -5.77799 -66.7485 9.70844 TIMING: 46255500 CPU: 45612.4, 0.00891385/step Wall: 45612.4, 0.00891385/step, 9.27165 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46255500 1919.8132 10203.9257 6834.7012 87.6710 -68105.3160 -381.2206 0.0000 0.0000 21822.0424 -27618.3831 308.3783 -49440.4255 -27453.2262 309.5363 -233.2634 -209.7111 311585.6354 -3.3845 -2.9703 PRESSURE: 46256000 194.987 348.646 -177.423 348.646 -92.0985 325.552 -177.423 325.552 -24.1357 GPRESSURE: 46256000 38.9046 246.775 -119.397 215.288 -43.983 320.311 -129.962 114.622 57.8474 PRESSAVG: 46256000 -68.4819 -8.83503 -25.1842 -8.83503 74.3874 16.669 -25.1842 16.669 37.8451 GPRESSAVG: 46256000 -67.7691 -12.0498 -27.5028 -7.97487 73.258 14.8328 -24.6186 16.9245 37.6847 TIMING: 46256000 CPU: 45616.8, 0.00887425/step Wall: 45616.8, 0.00887424/step, 9.22921 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46256000 1842.3464 10359.2996 6828.9657 72.9004 -68005.2771 -510.7829 0.0000 0.0000 21767.5330 -27645.0151 307.6080 -49412.5481 -27480.3941 308.4132 26.2511 17.5897 311324.3539 14.5835 14.3912 PRESSURE: 46256500 69.3939 73.834 -247.39 73.834 -57.3069 -41.0285 -247.39 -41.0285 -454.269 GPRESSURE: 46256500 106.961 133.87 -397.768 103.279 -10.8232 -25.6896 -237.611 -73.579 -445.494 PRESSAVG: 46256500 9.77321 -14.2189 -37.5266 -14.2189 -42.8695 -20.7968 -37.5266 -20.7968 -5.66913 GPRESSAVG: 46256500 9.27709 -15.1186 -40.0556 -16.18 -44.4372 -22.4313 -37.8944 -22.0396 -4.39989 TIMING: 46256500 CPU: 45621.3, 0.00890542/step Wall: 45621.3, 0.00890542/step, 9.2604 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46256500 1845.0639 10320.2027 6853.4940 88.0522 -67992.4287 -601.4532 0.0000 0.0000 22063.2414 -27423.8276 311.7868 -49487.0691 -27258.1213 308.2385 -147.3941 -116.4521 310813.5705 -12.9218 -13.1867 LDB: ============= START OF LOAD BALANCING ============== 45623.2 LDB: ============== END OF LOAD BALANCING =============== 45623.2 LDB: =============== DONE WITH MIGRATION ================ 45623.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45623.6 LDB: Largest compute 1610 load 0.038043 is 12.6% of average load 0.301303 LDB: Average compute 0.011353 is 3.8% of average load 0.301303 LDB: TIME 45623.6 LOAD: AVG 0.301303 MAX 0.322826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45623.6 LOAD: AVG 0.301303 MAX 0.322826 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45623.6 LOAD: AVG 0.301303 MAX 0.319278 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45623.6 LDB: =============== DONE WITH MIGRATION ================ 45623.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46257000 -153.923 -41.9327 54.6273 -41.9327 74.2066 -131.2 54.6273 -131.2 -184.809 GPRESSURE: 46257000 36.1559 -266.885 32.1615 3.18995 -26.4928 -257.486 -76.2303 -245.287 -236.472 PRESSAVG: 46257000 -51.5711 -0.382335 -36.0553 -0.382335 72.2044 7.6836 -36.0553 7.6836 -22.3581 GPRESSAVG: 46257000 -50.8118 -0.833158 -35.0144 -0.244444 72.729 7.6574 -38.0414 5.57417 -24.4447 TIMING: 46257000 CPU: 45625.7, 0.00889579/step Wall: 45625.7, 0.00889579/step, 9.24916 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46257000 1863.6590 10375.2072 6911.3775 89.5054 -68328.8671 -404.4281 0.0000 0.0000 22087.9635 -27405.5825 312.1362 -49493.5460 -27226.5770 309.6682 -88.1754 -75.6029 310138.9521 -0.5749 -0.8425 PRESSURE: 46257500 -298.599 -35.3256 85.1053 -35.3256 -124.783 -231.134 85.1053 -231.134 -275.006 GPRESSURE: 46257500 -360.508 -6.84785 46.7279 -88.1254 -194.057 -311.34 190.197 -86.621 -115.343 PRESSAVG: 46257500 -63.4808 13.2511 -43.5646 13.2511 32.2068 95.4088 -43.5646 95.4088 -14.9283 GPRESSAVG: 46257500 -62.7044 11.9562 -45.2271 15.3949 31.7229 94.3048 -44.3375 96.4162 -13.9347 TIMING: 46257500 CPU: 45630.1, 0.00883854/step Wall: 45630.1, 0.00883854/step, 9.1884 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46257500 1844.0223 10318.6289 6914.8899 75.2695 -67686.2044 -664.6983 0.0000 0.0000 21924.9680 -27273.1240 309.8328 -49198.0920 -27099.2999 309.7945 -232.7958 -223.3026 312425.8334 -15.4008 -14.9721 PRESSURE: 46258000 91.7879 85.8051 69.3481 85.8051 -99.0737 199.599 69.3481 199.599 125.746 GPRESSURE: 46258000 55.0934 195.204 -67.2867 54.9403 -113.153 362.425 -24.8059 201.677 202.395 PRESSAVG: 46258000 43.397 -26.7057 -39.2597 -26.7057 3.66209 7.55827 -39.2597 7.55827 -3.99192 GPRESSAVG: 46258000 41.9923 -24.6227 -38.7577 -29.3739 4.22381 7.97576 -39.8595 5.715 -4.43533 TIMING: 46258000 CPU: 45634.6, 0.00888599/step Wall: 45634.6, 0.00888599/step, 9.23649 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46258000 1812.9843 10333.5088 6932.7474 71.6833 -67472.6828 -757.2164 0.0000 0.0000 22076.2797 -27002.6956 311.9711 -49078.9753 -26832.0712 311.7227 39.4867 48.1115 312171.9818 14.3557 13.9269 LDB: ============= START OF LOAD BALANCING ============== 45637.4 LDB: ============== END OF LOAD BALANCING =============== 45637.4 LDB: =============== DONE WITH MIGRATION ================ 45637.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45637.8 LDB: Largest compute 280 load 0.039303 is 13.1% of average load 0.301098 LDB: Average compute 0.011315 is 3.8% of average load 0.301098 LDB: TIME 45637.8 LOAD: AVG 0.301098 MAX 0.324445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45637.8 LOAD: AVG 0.301098 MAX 0.324445 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45637.8 LOAD: AVG 0.301098 MAX 0.318917 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45637.8 LDB: =============== DONE WITH MIGRATION ================ 45637.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46258500 -80.2858 -100.315 7.47819 -100.315 241.255 105.012 7.47819 105.012 569.698 GPRESSURE: 46258500 -57.2915 -56.736 -1.23841 45.5623 221.188 33.0816 -176.137 -214.358 625.552 PRESSAVG: 46258500 -23.8907 -41.3562 -59.6347 -41.3562 66.2163 16.3248 -59.6347 16.3248 3.19381 GPRESSAVG: 46258500 -23.6281 -39.598 -60.1722 -40.8152 65.7703 13.1008 -57.5748 17.9534 2.73869 TIMING: 46258500 CPU: 45639.1, 0.00897337/step Wall: 45639.1, 0.00897337/step, 9.32607 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46258500 1856.0259 10287.8971 6833.4441 67.3558 -67580.2623 -736.4954 0.0000 0.0000 22115.6475 -27156.3873 312.5274 -49272.0348 -26982.5123 311.2634 243.5558 263.1494 310439.1477 15.1731 14.9603 PRESSURE: 46259000 -493.586 -219.37 196.724 -219.37 -33.4488 212.085 196.724 212.085 190.37 GPRESSURE: 46259000 -462.847 -187.012 94.1536 -145.788 -16.1392 194.194 118.189 327.167 207.803 PRESSAVG: 46259000 -49.9271 -25.2438 -46.6479 -25.2438 60.0404 -12.234 -46.6479 -12.234 -28.302 GPRESSAVG: 46259000 -50.5978 -27.4994 -46.3678 -25.0304 60.5414 -13.0397 -46.8874 -11.3252 -28.3297 TIMING: 46259000 CPU: 45643.5, 0.00891785/step Wall: 45643.5, 0.00891785/step, 9.26713 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46259000 1878.3411 10444.0523 6825.8341 83.6114 -67724.7269 -678.2330 0.0000 0.0000 21930.9066 -27240.2145 309.9167 -49171.1211 -27063.1182 310.1088 -112.2216 -90.3944 310924.4690 -6.0629 -6.1287 PRESSURE: 46259500 -86.6196 240.764 -162.393 240.764 -208.75 140.756 -162.393 140.756 0.413006 GPRESSURE: 46259500 -72.8958 -205.04 -283.214 338.544 -191.948 170.27 -177.988 51.3107 60.7801 PRESSAVG: 46259500 -25.3389 4.2767 -49.1053 4.2767 0.282761 87.5772 -49.1053 87.5772 -17.6117 GPRESSAVG: 46259500 -25.677 6.35443 -48.2332 5.38173 1.43316 87.2248 -51.2271 85.9937 -15.594 TIMING: 46259500 CPU: 45648, 0.00886369/step Wall: 45648, 0.00886369/step, 9.20962 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46259500 1854.1084 10427.1594 6825.7931 73.8042 -67504.4832 -796.0886 0.0000 0.0000 21770.7043 -27349.0024 307.6528 -49119.7068 -27176.5928 309.9479 -98.3188 -68.0213 311999.8647 -14.2226 -13.2793 LDB: ============= START OF LOAD BALANCING ============== 45651.7 LDB: ============== END OF LOAD BALANCING =============== 45651.7 LDB: =============== DONE WITH MIGRATION ================ 45651.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45652.1 LDB: Largest compute 280 load 0.038993 is 12.9% of average load 0.302602 LDB: Average compute 0.011389 is 3.8% of average load 0.302602 LDB: TIME 45652.1 LOAD: AVG 0.302602 MAX 0.326732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45652.1 LOAD: AVG 0.302602 MAX 0.326732 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45652.1 LOAD: AVG 0.302602 MAX 0.319547 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45652.1 LDB: =============== DONE WITH MIGRATION ================ 45652.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46260000 WRITING COORDINATES TO RESTART FILE AT STEP 46260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46260000 67.0005 109.83 403.995 109.83 629.726 285.526 403.995 285.526 -46.9407 GPRESSURE: 46260000 140.136 126.832 387.765 -11.0536 508.082 171.412 122.053 199.427 74.0345 PRESSAVG: 46260000 48.7229 -28.4539 46.7395 -28.4539 -32.1232 53.6489 46.7395 53.6489 -11.3557 GPRESSAVG: 46260000 51.8437 -25.5242 46.3427 -27.2271 -31.8461 51.5746 46.2485 56.2505 -13.1229 TIMING: 46260000 CPU: 45652.5, 0.0089911/step Wall: 45652.5, 0.0089911/step, 9.34076 hours remaining, 3762.855469 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: 46260000 1795.7523 10366.4319 6830.7898 77.0147 -67727.1756 -712.6468 0.0000 0.0000 22012.8526 -27356.9811 311.0747 -49369.8337 -27183.2678 309.2911 216.5953 240.7511 310606.3190 1.7480 2.2916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46260000 PRESSURE: 46260500 -539.863 -613.33 162.876 -613.33 -23.929 -197.398 162.876 -197.398 -612.693 GPRESSURE: 46260500 -563.86 -717.725 118.294 -571.457 -145.557 -85.5364 283.684 -373.548 -468.145 PRESSAVG: 46260500 -30.4542 -30.8544 -27.2425 -30.8544 31.9597 49.5433 -27.2425 49.5433 1.10608 GPRESSAVG: 46260500 -31.4119 -31.9718 -26.7641 -30.3955 33.056 49.9936 -25.4298 46.0643 2.79542 TIMING: 46260500 CPU: 45656.9, 0.0088922/step Wall: 45656.9, 0.0088922/step, 9.23677 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46260500 1848.0428 10457.8141 6908.1185 83.2095 -67383.9375 -777.6752 0.0000 0.0000 21733.5553 -27130.8723 307.1278 -48864.4276 -26959.9320 310.1097 -392.1617 -392.5204 311513.5043 0.8705 1.4799 PRESSURE: 46261000 -371.916 -85.0666 328.725 -85.0666 -153.962 -386.484 328.725 -386.484 -44.9273 GPRESSURE: 46261000 -298.906 -89.3376 296.205 47.6064 -164.063 -330.682 510.408 -210.857 -10.0907 PRESSAVG: 46261000 28.0627 -10.6813 -21.7158 -10.6813 -27.3422 -10.9047 -21.7158 -10.9047 36.3377 GPRESSAVG: 46261000 28.1452 -11.5612 -21.4991 -10.8869 -26.993 -10.7076 -21.8642 -10.2344 35.049 TIMING: 46261000 CPU: 45661.3, 0.00885499/step Wall: 45661.3, 0.00885499/step, 9.19689 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46261000 1849.6934 10375.8831 6833.9954 90.1442 -67495.8976 -713.5780 0.0000 0.0000 21985.7991 -27073.9604 310.6924 -49059.7595 -26899.1387 309.7755 -190.2684 -157.6864 310246.9337 12.3527 12.0671 LDB: ============= START OF LOAD BALANCING ============== 45665.9 LDB: ============== END OF LOAD BALANCING =============== 45665.9 LDB: =============== DONE WITH MIGRATION ================ 45665.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45666.3 LDB: Largest compute 280 load 0.037435 is 12.4% of average load 0.301731 LDB: Average compute 0.011393 is 3.8% of average load 0.301731 LDB: TIME 45666.3 LOAD: AVG 0.301731 MAX 0.325683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45666.3 LOAD: AVG 0.301731 MAX 0.325683 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45666.3 LOAD: AVG 0.301731 MAX 0.318396 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45666.3 LDB: =============== DONE WITH MIGRATION ================ 45666.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46261500 -24.5207 131.825 235.509 131.825 -43.1925 -340.216 235.509 -340.216 -103.638 GPRESSURE: 46261500 -92.8196 212.346 115.203 67.0842 -32.4399 -211.771 292.724 -207.507 68.1988 PRESSAVG: 46261500 -0.991835 -17.795 19.755 -17.795 -44.947 54.3434 19.755 54.3434 17.1366 GPRESSAVG: 46261500 -1.04931 -16.4773 21.2399 -19.8794 -45.0149 55.3914 18.5619 52.6977 18.2017 TIMING: 46261500 CPU: 45665.8, 0.00891877/step Wall: 45665.8, 0.00891877/step, 9.26189 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46261500 1887.6280 10414.9592 6883.5517 80.1820 -67598.9881 -478.3710 0.0000 0.0000 21967.6249 -26843.4133 310.4356 -48811.0381 -26676.8121 311.6119 -57.1170 -19.0202 310912.8346 -9.6007 -9.2875 PRESSURE: 46262000 -291.834 21.6068 313.896 21.6068 272.326 382.035 313.896 382.035 272.024 GPRESSURE: 46262000 -156.702 173.338 292.886 -59.9094 269.02 487.72 291.688 231.85 228.197 PRESSAVG: 46262000 -40.5534 23.3971 112.627 23.3971 54.7429 27.4685 112.627 27.4685 -8.69261 GPRESSAVG: 46262000 -39.7463 24.6026 111.973 23.7116 55.244 28.4341 112.751 25.8834 -8.35085 TIMING: 46262000 CPU: 45670.2, 0.00888161/step Wall: 45670.2, 0.00888161/step, 9.22207 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46262000 1906.8900 10441.5952 6864.7692 82.3390 -67628.3904 -552.5359 0.0000 0.0000 21992.2852 -26893.0477 310.7841 -48885.3329 -26726.5435 312.0499 84.1723 113.5051 310620.5412 1.8323 2.3823 PRESSURE: 46262500 97.0215 -121.679 -18.1969 -121.679 -244.371 -81.3339 -18.1969 -81.3339 -391.678 GPRESSURE: 46262500 74.0941 -190.955 -20.6082 -30.1178 -225.029 -93.179 35.8655 -35.8547 -403.974 PRESSAVG: 46262500 8.19387 -48.0469 -56.8663 -48.0469 -61.936 14.7068 -56.8663 14.7068 11.5286 GPRESSAVG: 46262500 7.51225 -49.6611 -56.189 -45.5808 -62.4891 13.9292 -57.5654 16.225 13.5473 TIMING: 46262500 CPU: 45674.7, 0.008935/step Wall: 45674.7, 0.008935/step, 9.27627 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46262500 1909.6753 10327.3000 6877.0781 94.6080 -67157.7490 -864.6948 0.0000 0.0000 21908.2046 -26905.5777 309.5959 -48813.7823 -26732.8829 310.9247 -179.6758 -184.9699 311640.1254 -14.0712 -13.8099 LDB: ============= START OF LOAD BALANCING ============== 45680.2 LDB: ============== END OF LOAD BALANCING =============== 45680.2 LDB: =============== DONE WITH MIGRATION ================ 45680.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45680.6 LDB: Largest compute 130 load 0.037987 is 12.6% of average load 0.301573 LDB: Average compute 0.011347 is 3.8% of average load 0.301573 LDB: TIME 45680.6 LOAD: AVG 0.301573 MAX 0.322961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45680.6 LOAD: AVG 0.301573 MAX 0.322961 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45680.6 LOAD: AVG 0.301573 MAX 0.31848 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45680.6 LDB: =============== DONE WITH MIGRATION ================ 45680.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46263000 483.652 369.224 -41.7477 369.224 -19.7758 -39.5145 -41.7477 -39.5145 -98.279 GPRESSURE: 46263000 379.581 218.926 -6.34357 522.326 159.618 -13.503 -57.4641 7.44742 -121.295 PRESSAVG: 46263000 30.7223 -64.0641 -2.13139 -64.0641 -42.174 -19.357 -2.13139 -19.357 30.872 GPRESSAVG: 46263000 31.2279 -63.7966 -1.83263 -62.5595 -42.7708 -17.244 -4.10403 -21.2849 30.1717 TIMING: 46263000 CPU: 45679.2, 0.00895211/step Wall: 45679.2, 0.00895211/step, 9.29279 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46263000 1851.1648 10382.8955 6882.2438 89.3090 -67562.8479 -628.5107 0.0000 0.0000 22069.8461 -26915.8994 311.8801 -48985.7455 -26742.0722 310.6888 121.8658 139.3013 311031.5801 6.4734 6.2096 PRESSURE: 46263500 -220.251 -710.031 -355.835 -710.031 90.683 214.277 -355.835 214.277 143.364 GPRESSURE: 46263500 -270.069 -830.285 -259.162 -635.268 153.217 173.9 -227.361 88.8138 195.203 PRESSAVG: 46263500 -18.6818 -68.276 -13.0407 -68.276 -21.3442 -3.07069 -13.0407 -3.07069 36.1047 GPRESSAVG: 46263500 -19.4072 -64.3895 -11.8804 -68.9313 -22.6793 -3.00224 -14.63 -3.87734 36.2464 TIMING: 46263500 CPU: 45683.6, 0.00889588/step Wall: 45683.6, 0.00889588/step, 9.23319 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46263500 1848.0439 10469.9299 6850.4100 84.4680 -67494.3595 -864.4978 0.0000 0.0000 22039.6671 -27066.3385 311.4537 -49106.0056 -26896.4009 311.8708 4.5986 26.1170 310764.1894 -1.3071 -1.9467 PRESSURE: 46264000 -594.95 -236.983 73.2146 -236.983 -374.565 143.605 73.2146 143.605 -1020.02 GPRESSURE: 46264000 -725.435 -216.914 97.0591 -297.495 -134.258 192.566 -128.072 69.9853 -1065.51 PRESSAVG: 46264000 -16.6371 -104.481 -9.59485 -104.481 -51.1582 -14.0613 -9.59485 -14.0613 -5.75503 GPRESSAVG: 46264000 -15.5344 -103.696 -10.7074 -106.507 -51.9146 -12.8806 -7.63122 -14.8817 -6.0047 TIMING: 46264000 CPU: 45688, 0.00885814/step Wall: 45688, 0.00885814/step, 9.19278 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46264000 1923.4048 10447.0603 6880.0335 83.4385 -67916.4105 -502.7260 0.0000 0.0000 22006.7698 -27078.4295 310.9888 -49085.1994 -26902.9606 310.6245 -663.1789 -641.7345 312933.2572 -24.5168 -24.4846 PRESSURE: 46264500 255.514 284.713 -185.748 284.713 -424.607 168.521 -185.748 168.521 451.139 GPRESSURE: 46264500 236.243 170.399 -311.354 220.566 -401.784 200.913 -321.84 26.6049 466.968 PRESSAVG: 46264500 -4.54422 -69.8236 27.0763 -69.8236 -50.6169 -4.31436 27.0763 -4.31436 8.41906 GPRESSAVG: 46264500 -4.19521 -71.0495 29.7801 -70.6292 -51.0182 -5.2136 24.9463 -2.98826 8.22651 TIMING: 46264500 CPU: 45692.5, 0.00892458/step Wall: 45692.5, 0.00892458/step, 9.26049 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46264500 1915.3811 10499.0000 6840.2994 73.8081 -68134.7348 -394.9887 0.0000 0.0000 22123.7551 -27077.4799 312.6420 -49201.2350 -26909.5063 311.0691 94.0155 100.4757 311814.2360 -15.5807 -15.6623 LDB: ============= START OF LOAD BALANCING ============== 45694.5 LDB: ============== END OF LOAD BALANCING =============== 45694.5 LDB: =============== DONE WITH MIGRATION ================ 45694.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45694.8 LDB: Largest compute 143 load 0.036673 is 12.2% of average load 0.301831 LDB: Average compute 0.011326 is 3.8% of average load 0.301831 LDB: TIME 45694.8 LOAD: AVG 0.301831 MAX 0.321947 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45694.8 LOAD: AVG 0.301831 MAX 0.321947 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45694.8 LOAD: AVG 0.301831 MAX 0.319277 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45694.8 LDB: =============== DONE WITH MIGRATION ================ 45694.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46265000 WRITING COORDINATES TO RESTART FILE AT STEP 46265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46265000 332.093 306.586 -282.073 306.586 327.991 29.9101 -282.073 29.9101 -118.568 GPRESSURE: 46265000 328.37 170.535 -294.637 337.239 390.239 -21.9543 -236.083 86.8399 -203.583 PRESSAVG: 46265000 28.6421 -23.8534 -6.27859 -23.8534 -37.0666 32.6644 -6.27859 32.6644 7.92889 GPRESSAVG: 46265000 29.1114 -24.3236 -8.36895 -22.7493 -35.6757 32.3295 -7.59278 34.0141 8.26928 TIMING: 46265000 CPU: 45697, 0.00896618/step Wall: 45697, 0.00896618/step, 9.30242 hours remaining, 3762.855469 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: 46265000 1898.3183 10257.9780 6805.3320 76.7861 -67950.5402 -539.1791 0.0000 0.0000 21954.8408 -27496.4641 310.2549 -49451.3050 -27330.7783 310.1596 180.5052 171.6752 311007.8640 -0.1652 0.5683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46265000 PRESSURE: 46265500 -155.831 -153.89 -283.117 -153.89 -99.936 30.4109 -283.117 30.4109 581.046 GPRESSURE: 46265500 -9.83006 -276.265 -418.655 -138.819 -61.7177 123.572 -175.856 44.6353 492.457 PRESSAVG: 46265500 53.2012 -69.0859 -53.8372 -69.0859 -30.65 26.2004 -53.8372 26.2004 -20.5113 GPRESSAVG: 46265500 52.6335 -67.2508 -52.2022 -69.8138 -31.7028 25.8572 -56.2833 26.7399 -19.747 TIMING: 46265500 CPU: 45701.5, 0.00898779/step Wall: 45701.5, 0.00898779/step, 9.32359 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46265500 1857.1765 10386.2392 6859.1044 80.8936 -68049.5719 -413.6574 0.0000 0.0000 21826.7856 -27453.0300 308.4453 -49279.8157 -27275.1533 308.9028 108.4263 140.3031 310964.6017 0.6800 0.3945 PRESSURE: 46266000 423.492 289.931 -0.454942 289.931 626.916 162.447 -0.454942 162.447 133.438 GPRESSURE: 46266000 307.688 125.166 -94.6248 267.315 684.641 110.775 -31.59 214.317 129.357 PRESSAVG: 46266000 45.3155 -63.8744 8.34414 -63.8744 -39.4491 29.5176 8.34414 29.5176 23.8844 GPRESSAVG: 46266000 44.5819 -63.7254 8.36814 -63.1221 -37.1463 31.0535 8.40917 30.0752 23.283 TIMING: 46266000 CPU: 45706, 0.00898164/step Wall: 45706, 0.00898164/step, 9.31596 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46266000 1791.2556 10265.6099 6916.2317 81.9057 -68038.9207 -481.0966 0.0000 0.0000 21967.0509 -27497.9635 310.4275 -49465.0144 -27324.5038 309.0411 394.6150 373.8952 310925.5560 9.9169 10.2395 LDB: ============= START OF LOAD BALANCING ============== 45708.8 LDB: ============== END OF LOAD BALANCING =============== 45708.8 LDB: =============== DONE WITH MIGRATION ================ 45708.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45709.2 LDB: Largest compute 280 load 0.040062 is 13.3% of average load 0.300568 LDB: Average compute 0.011320 is 3.8% of average load 0.300568 LDB: TIME 45709.2 LOAD: AVG 0.300568 MAX 0.327413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45709.2 LOAD: AVG 0.300568 MAX 0.327413 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45709.2 LOAD: AVG 0.300568 MAX 0.31791 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45709.2 LDB: =============== DONE WITH MIGRATION ================ 45709.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46266500 80.2402 -104.611 10.0479 -104.611 381.172 -98.62 10.0479 -98.62 149.9 GPRESSURE: 46266500 104.783 -53.3885 58.3981 -249.943 474.487 -21.9298 162.441 -141.913 90.4478 PRESSAVG: 46266500 -25.6487 -31.5126 8.70911 -31.5126 4.31234 76.3178 8.70911 76.3178 11.4055 GPRESSAVG: 46266500 -25.0356 -30.4438 10.4776 -31.5949 3.9198 75.0976 9.73687 77.4113 11.9723 TIMING: 46266500 CPU: 45710.5, 0.00903307/step Wall: 45710.5, 0.00903307/step, 9.36804 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46266500 1873.8215 10487.1628 6855.0058 90.5776 -67937.5847 -410.9369 0.0000 0.0000 21811.8372 -27230.1166 308.2341 -49041.9538 -27061.9277 309.6477 203.7708 223.2392 311580.2886 -3.3103 -3.0478 PRESSURE: 46267000 433.475 -26.3756 -33.6113 -26.3756 41.416 38.5573 -33.6113 38.5573 151.202 GPRESSURE: 46267000 361.788 -49.2457 -117.732 -4.97478 225.282 -61.511 -163.315 89.3459 147.072 PRESSAVG: 46267000 34.6498 -21.2467 6.12525 -21.2467 -9.90272 -11.447 6.12525 -11.447 15.055 GPRESSAVG: 46267000 35.7297 -23.1551 3.55874 -20.9397 -11.7552 -11.7438 5.3938 -11.6108 14.8963 TIMING: 46267000 CPU: 45714.9, 0.00887752/step Wall: 45714.9, 0.00887752/step, 9.20549 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46267000 1895.9563 10332.6955 6840.2811 80.4245 -67848.8127 -480.9694 0.0000 0.0000 21837.3369 -27343.0878 308.5944 -49180.4247 -27176.0514 309.5030 208.6978 244.7142 311713.7043 13.2674 12.9569 PRESSURE: 46267500 891.61 -83.1361 249.537 -83.1361 -240.913 47.4088 249.537 47.4088 102.531 GPRESSURE: 46267500 871.263 -162.631 445.467 -126.862 -173.147 23.3442 174.026 71.1067 79.0762 PRESSAVG: 46267500 46.4988 -19.2581 -14.0431 -19.2581 -18.6708 26.577 -14.0431 26.577 8.5204 GPRESSAVG: 46267500 46.1643 -17.4303 -12.3973 -20.4754 -18.1335 24.1785 -13.4519 26.8715 9.63623 TIMING: 46267500 CPU: 45719.4, 0.00891551/step Wall: 45719.4, 0.00891551/step, 9.24365 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46267500 1849.1175 10405.2266 6880.2837 84.7250 -67962.0461 -482.4766 0.0000 0.0000 21947.1022 -27278.0677 310.1456 -49225.1699 -27108.7202 309.9163 251.0760 259.0639 311084.3900 12.1161 12.5557 LDB: ============= START OF LOAD BALANCING ============== 45723.1 LDB: ============== END OF LOAD BALANCING =============== 45723.1 LDB: =============== DONE WITH MIGRATION ================ 45723.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45723.5 LDB: Largest compute 116 load 0.037979 is 12.6% of average load 0.300551 LDB: Average compute 0.011345 is 3.8% of average load 0.300551 LDB: TIME 45723.5 LOAD: AVG 0.300551 MAX 0.32072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45723.5 LOAD: AVG 0.300551 MAX 0.32072 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45723.5 LOAD: AVG 0.300551 MAX 0.317961 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45723.5 LDB: =============== DONE WITH MIGRATION ================ 45723.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46268000 116.579 -60.4101 -112.452 -60.4101 -527.239 85.5116 -112.452 85.5116 115.664 GPRESSURE: 46268000 70.3498 44.6501 -76.5428 68.1746 -440.192 -25.2772 -98.7561 182.649 37.0038 PRESSAVG: 46268000 5.24737 -13.4967 -4.34918 -13.4967 5.61734 -56.7159 -4.34918 -56.7159 -3.48647 GPRESSAVG: 46268000 5.32017 -13.5495 -3.65852 -11.5818 6.58907 -54.369 -1.66697 -56.2277 -3.36422 TIMING: 46268000 CPU: 45723.9, 0.00892523/step Wall: 45723.9, 0.00892523/step, 9.25249 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46268000 1896.7187 10404.3001 6847.2977 82.6604 -67931.2978 -504.3855 0.0000 0.0000 21846.1302 -27358.5762 308.7187 -49204.7064 -27194.8129 310.3938 -98.3319 -110.9462 311744.8670 2.4594 2.8483 PRESSURE: 46268500 -114.938 119.029 344.735 119.029 83.1396 199.066 344.735 199.066 -253.559 GPRESSURE: 46268500 -209.444 85.4614 346.112 -22.3416 28.6727 268.877 148.351 401.156 -125.262 PRESSAVG: 46268500 -37.5279 -15.9033 3.07188 -15.9033 31.5097 51.4914 3.07188 51.4914 17.5121 GPRESSAVG: 46268500 -36.1317 -17.2741 2.34722 -14.518 29.2737 51.1184 2.30035 50.692 19.1872 TIMING: 46268500 CPU: 45728.3, 0.00891377/step Wall: 45728.3, 0.00891377/step, 9.23937 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46268500 1896.9289 10372.6579 6837.4659 74.0623 -67601.9895 -792.6447 0.0000 0.0000 21968.0447 -27245.4744 310.4415 -49213.5190 -27082.0652 310.6283 -95.1191 -102.0110 312623.0899 3.8313 4.1097 PRESSURE: 46269000 347.586 182.808 -154.387 182.808 -265.054 -87.7051 -154.387 -87.7051 -272.144 GPRESSURE: 46269000 290.335 283.688 -103.357 161.391 -89.3897 -183.274 -159.601 -77.3854 -315.803 PRESSAVG: 46269000 4.09216 1.5932 50.7682 1.5932 -47.2202 -10.0303 50.7682 -10.0303 -15.1065 GPRESSAVG: 46269000 3.04984 2.67112 51.3433 2.13298 -46.6118 -11.1487 51.8516 -8.44735 -16.5751 TIMING: 46269000 CPU: 45732.8, 0.00892884/step Wall: 45732.8, 0.00892885/step, 9.25376 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46269000 1874.8846 10401.3547 6893.0942 82.3765 -67960.8847 -472.3200 0.0000 0.0000 21879.4887 -27302.0060 309.1901 -49181.4947 -27124.6037 309.9548 -63.2043 -38.2860 310467.5192 -19.4115 -20.0457 LDB: ============= START OF LOAD BALANCING ============== 45737.4 LDB: ============== END OF LOAD BALANCING =============== 45737.4 LDB: =============== DONE WITH MIGRATION ================ 45737.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45737.7 LDB: Largest compute 280 load 0.036109 is 12.0% of average load 0.301285 LDB: Average compute 0.011315 is 3.8% of average load 0.301285 LDB: TIME 45737.8 LOAD: AVG 0.301285 MAX 0.319282 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45737.8 LOAD: AVG 0.301285 MAX 0.319282 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45737.8 LOAD: AVG 0.301285 MAX 0.319282 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45737.8 LDB: =============== DONE WITH MIGRATION ================ 45737.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46269500 93.5404 -243.67 122.46 -243.67 671.132 414.742 122.46 414.742 411.1 GPRESSURE: 46269500 160.009 -150.31 135.414 -278.712 530.704 457.156 78.8355 148.316 496.456 PRESSAVG: 46269500 45.3691 -35.0799 -27.9326 -35.0799 -64.8853 69.6174 -27.9326 69.6174 17.1284 GPRESSAVG: 46269500 45.506 -35.3228 -27.5421 -35.1482 -65.8224 71.2591 -26.9536 66.3434 17.7124 TIMING: 46269500 CPU: 45737.2, 0.00894308/step Wall: 45737.2, 0.00894308/step, 9.26727 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46269500 1863.6845 10332.1193 6885.4682 85.6101 -67981.6774 -427.9971 0.0000 0.0000 21854.4431 -27388.3493 308.8362 -49242.7925 -27231.3563 309.0209 391.9242 395.7230 310885.7776 -0.7959 -0.8680 WRITING COORDINATES TO DCD FILE AT STEP 46270000 WRITING COORDINATES TO RESTART FILE AT STEP 46270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46270000 -82.5957 -86.5113 255.163 -86.5113 -153.638 152.051 255.163 152.051 785.977 GPRESSURE: 46270000 -13.8925 -130.068 165.886 -44.2053 -174.388 38.7371 265.759 14.4045 786.776 PRESSAVG: 46270000 -12.2407 -28.2775 4.40405 -28.2775 -48.3446 37.7773 4.40405 37.7773 20.5168 GPRESSAVG: 46270000 -15.1191 -26.2951 5.99427 -27.2493 -47.0803 38.0463 3.63768 38.1748 19.3592 TIMING: 46270000 CPU: 45741.7, 0.00895954/step Wall: 45741.7, 0.00895954/step, 9.28308 hours remaining, 3762.855469 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: 46270000 1845.5645 10246.8156 6843.9539 83.5075 -67752.9523 -540.6779 0.0000 0.0000 21843.7762 -27430.0125 308.6854 -49273.7887 -27260.3102 308.8217 183.2479 199.4984 310892.9820 -13.3562 -14.2801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46270000 PRESSURE: 46270500 186.862 420.126 318.905 420.126 56.3491 195.475 318.905 195.475 202.098 GPRESSURE: 46270500 235.138 72.0302 373.919 245.991 106.104 10.3153 289.599 310.851 199.97 PRESSAVG: 46270500 62.5776 -38.9031 23.9931 -38.9031 -4.20756 15.5658 23.9931 15.5658 -16.834 GPRESSAVG: 46270500 63.6412 -37.7492 22.4434 -40.998 -5.9547 18.6003 22.4368 16.9568 -16.7943 TIMING: 46270500 CPU: 45746.2, 0.00904704/step Wall: 45746.2, 0.00904704/step, 9.37248 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46270500 1850.9255 10329.9056 6948.4693 80.8034 -67882.7919 -649.1458 0.0000 0.0000 21761.7552 -27560.0786 307.5264 -49321.8338 -27387.2579 308.6025 148.4362 180.4039 311370.7627 13.8453 13.6307 LDB: ============= START OF LOAD BALANCING ============== 45751.9 LDB: ============== END OF LOAD BALANCING =============== 45751.9 LDB: =============== DONE WITH MIGRATION ================ 45751.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45752.2 LDB: Largest compute 280 load 0.039605 is 13.2% of average load 0.301152 LDB: Average compute 0.011309 is 3.8% of average load 0.301152 LDB: TIME 45752.2 LOAD: AVG 0.301152 MAX 0.336318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45752.2 LOAD: AVG 0.301152 MAX 0.336318 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45752.2 LOAD: AVG 0.301152 MAX 0.31905 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45752.2 LDB: =============== DONE WITH MIGRATION ================ 45752.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46271000 -250.565 233.302 -0.319494 233.302 -139.159 402.062 -0.319494 402.062 -580.89 GPRESSURE: 46271000 -180.214 348.604 -183.418 326.953 -277.758 154.717 143.797 566.305 -400.11 PRESSAVG: 46271000 -3.68593 -12.7993 34.2009 -12.7993 -24.8191 1.98068 34.2009 1.98068 20.5399 GPRESSAVG: 46271000 -5.95228 -13.1979 33.3653 -10.7671 -24.9221 -0.387735 35.5756 1.31556 20.5762 TIMING: 46271000 CPU: 45750.8, 0.00918886/step Wall: 45750.8, 0.00918886/step, 9.51813 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46271000 1841.4791 10450.1666 6953.6773 91.6858 -67800.1113 -781.6579 0.0000 0.0000 21848.3791 -27396.3813 308.7505 -49244.7603 -27241.2435 308.9424 -323.5379 -286.0272 311268.7351 -2.6550 -3.4327 PRESSURE: 46271500 -247.272 -274.05 6.73561 -274.05 161.942 -195.669 6.73561 -195.669 158.592 GPRESSURE: 46271500 -292.891 -135.919 -153.064 -353.228 314.147 -126.348 -119.357 -166.795 76.9312 PRESSAVG: 46271500 -49.8848 -83.3943 -4.41121 -83.3943 -21.8957 61.9751 -4.41121 61.9751 -32.1406 GPRESSAVG: 46271500 -47.2888 -84.2809 -5.85187 -84.3612 -21.3085 61.6689 -4.92262 61.3909 -32.7112 TIMING: 46271500 CPU: 45755.3, 0.00896824/step Wall: 45755.3, 0.00896823/step, 9.28835 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46271500 1833.1982 10383.8309 6890.6087 76.7967 -68083.3096 -496.7453 0.0000 0.0000 21854.3567 -27541.2636 308.8349 -49395.6203 -27368.2030 309.2735 24.4205 32.7291 310970.0658 -34.6404 -33.7695 PRESSURE: 46272000 358.233 190.295 -481.151 190.295 544.643 -1.5105 -481.151 -1.5105 28.4765 GPRESSURE: 46272000 361.873 45.3869 -383.579 223.51 534.034 -142.071 -411.403 47.0925 115.059 PRESSAVG: 46272000 56.6526 -33.7062 -34.1058 -33.7062 -52.079 -3.68088 -34.1058 -3.68088 12.6296 GPRESSAVG: 46272000 58.1305 -32.5306 -33.0256 -34.3523 -50.4607 -3.61945 -32.8571 -4.94338 13.4431 TIMING: 46272000 CPU: 45759.8, 0.00889718/step Wall: 45759.8, 0.00889718/step, 9.21352 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46272000 1911.1764 10288.3436 6920.7981 80.4974 -67922.3057 -479.3026 0.0000 0.0000 21777.0947 -27423.6981 307.7431 -49200.7928 -27256.5764 308.4618 310.4507 336.9885 311855.0427 5.7344 7.0376 PRESSURE: 46272500 115.628 -92.4942 -21.5796 -92.4942 -199.337 -71.7944 -21.5796 -71.7944 422.714 GPRESSURE: 46272500 270.655 -17.4674 -31.1538 22.74 -202.831 40.503 -31.7515 -201.797 373.739 PRESSAVG: 46272500 24.6903 -14.4741 -6.70971 -14.4741 -40.2086 -27.5737 -6.70971 -27.5737 -20.345 GPRESSAVG: 46272500 27.0805 -13.7303 -7.92122 -15.4571 -37.4123 -26.2887 -7.56012 -27.2403 -21.2258 TIMING: 46272500 CPU: 45764.2, 0.00888534/step Wall: 45764.2, 0.00888534/step, 9.20003 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46272500 1855.0285 10315.7416 6946.2998 86.9662 -67990.9679 -522.6841 0.0000 0.0000 21756.5777 -27553.0381 307.4532 -49309.6158 -27382.7132 309.0138 113.0018 147.1878 310681.4260 -11.9544 -10.5192 LDB: ============= START OF LOAD BALANCING ============== 45766.2 LDB: ============== END OF LOAD BALANCING =============== 45766.2 LDB: =============== DONE WITH MIGRATION ================ 45766.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45766.5 LDB: Largest compute 280 load 0.038616 is 12.8% of average load 0.301544 LDB: Average compute 0.011359 is 3.8% of average load 0.301544 LDB: TIME 45766.5 LOAD: AVG 0.301544 MAX 0.329105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45766.5 LOAD: AVG 0.301544 MAX 0.329105 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45766.5 LOAD: AVG 0.301544 MAX 0.318085 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45766.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45766.5 PRESSURE: 46273000 -48.1134 -290.651 96.5999 -290.651 150.908 -98.8706 96.5999 -98.8706 -442.739 GPRESSURE: 46273000 -17.4552 -197.901 61.7108 89.8017 85.9484 -256.232 221.397 77.2238 -369.15 PRESSAVG: 46273000 32.5565 26.6332 7.25268 26.6332 17.6098 -9.83645 7.25268 -9.83645 -2.54349 GPRESSAVG: 46273000 33.3256 26.3863 8.16487 27.0296 17.8909 -10.1957 9.49108 -10.4281 -2.56438 TIMING: 46273000 CPU: 45768.7, 0.00890924/step Wall: 45768.7, 0.00890924/step, 9.22354 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46273000 1859.0703 10313.7443 6874.4337 86.6182 -68063.3037 -470.2820 0.0000 0.0000 21961.1065 -27438.6127 310.3435 -49399.7192 -27268.1412 308.8345 -113.3150 -100.2188 310695.2225 15.8742 16.2174 PRESSURE: 46273500 -112.039 266.954 -12.3707 266.954 -298.125 170.344 -12.3707 170.344 197.008 GPRESSURE: 46273500 -6.52415 221.011 100.754 270.711 -107.137 120.178 36.9688 221.749 14.0511 PRESSAVG: 46273500 12.7774 22.3412 108.936 22.3412 -73.0833 -69.8473 108.936 -69.8473 25.4846 GPRESSAVG: 46273500 12.3654 25.3849 108.442 21.1978 -71.7537 -70.6152 108.237 -71.0963 24.4583 TIMING: 46273500 CPU: 45773.2, 0.00896438/step Wall: 45773.2, 0.00896438/step, 9.27938 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46273500 1874.1087 10295.6452 6933.5605 86.8001 -67470.9084 -764.1139 0.0000 0.0000 21873.2645 -27171.6433 309.1021 -49044.9079 -27003.5701 309.3075 -71.0521 -33.2035 313121.4967 -11.6071 -11.6433 PRESSURE: 46274000 -255.866 21.0508 -97.1493 21.0508 -750.599 -167.411 -97.1493 -167.411 -56.9105 GPRESSURE: 46274000 -126.179 121.377 -94.843 -83.8556 -719.983 -149.087 -66.7894 -314.845 -178.211 PRESSAVG: 46274000 -0.547066 19.5644 51.5205 19.5644 7.53421 -42.4874 51.5205 -42.4874 22.553 GPRESSAVG: 46274000 -2.86908 20.379 51.8144 21.816 6.33572 -42.0014 51.9593 -43.9663 22.5675 TIMING: 46274000 CPU: 45777.6, 0.00897083/step Wall: 45777.6, 0.00897083/step, 9.28481 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46274000 1876.6439 10386.0902 6900.6149 83.7584 -67757.2404 -781.4179 0.0000 0.0000 21894.4422 -27397.1087 309.4014 -49291.5508 -27219.9550 310.0087 -354.4586 -341.4578 311767.5430 9.8467 8.6780 LDB: ============= START OF LOAD BALANCING ============== 45780.5 LDB: ============== END OF LOAD BALANCING =============== 45780.5 LDB: =============== DONE WITH MIGRATION ================ 45780.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45780.8 LDB: Largest compute 122 load 0.038246 is 12.7% of average load 0.300752 LDB: Average compute 0.011356 is 3.8% of average load 0.300752 LDB: TIME 45780.8 LOAD: AVG 0.300752 MAX 0.324601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45780.8 LOAD: AVG 0.300752 MAX 0.324601 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45780.9 LOAD: AVG 0.300752 MAX 0.318629 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45780.9 LDB: =============== DONE WITH MIGRATION ================ 45780.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46274500 -179.533 369.003 197.097 369.003 665.733 223.555 197.097 223.555 642.037 GPRESSURE: 46274500 -182.161 228.5 222.941 282.734 548.561 268.622 14.4592 80.3051 722.425 PRESSAVG: 46274500 -30.4824 8.81194 -53.4148 8.81194 59.5386 -7.04433 -53.4148 -7.04433 8.02827 GPRESSAVG: 46274500 -31.0679 8.64745 -54.3147 7.81797 59.8797 -7.97476 -52.3152 -6.22857 8.28312 TIMING: 46274500 CPU: 45782.1, 0.00898676/step Wall: 45782.1, 0.00898676/step, 9.30005 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46274500 1873.1330 10242.1977 6860.4767 76.4107 -67798.8361 -482.7803 0.0000 0.0000 21948.4528 -27280.9455 310.1647 -49229.3983 -27108.7196 309.8633 376.0790 362.9417 311807.1786 12.3615 12.3650 WRITING COORDINATES TO DCD FILE AT STEP 46275000 WRITING COORDINATES TO RESTART FILE AT STEP 46275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46275000 -12.101 135.592 -298.876 135.592 610.599 -51.4295 -298.876 -51.4295 105.965 GPRESSURE: 46275000 138.942 41.8846 -186.509 145.719 415.693 71.3972 -317.14 -266.798 186.225 PRESSAVG: 46275000 19.3544 50.6927 14.1255 50.6927 -15.5674 -46.5323 14.1255 -46.5323 -38.4912 GPRESSAVG: 46275000 18.7305 50.9818 14.4573 50.0833 -15.2088 -47.9859 13.1822 -46.904 -37.1935 TIMING: 46275000 CPU: 45786.6, 0.0090231/step Wall: 45786.6, 0.0090231/step, 9.3364 hours remaining, 3762.855469 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: 46275000 1857.1165 10411.9746 6884.8523 85.6770 -67750.2093 -447.8087 0.0000 0.0000 21883.9347 -27074.4629 309.2529 -48958.3976 -26901.5634 310.3760 234.8210 246.9534 310577.0682 -11.5681 -11.2239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46275000 PRESSURE: 46275500 -231.939 -92.8176 -88.0739 -92.8176 359.499 -47.8442 -88.0739 -47.8442 152.015 GPRESSURE: 46275500 -197.624 30.2467 -231.397 -47.2198 416.665 -9.17251 -61.0577 -148.314 108.067 PRESSAVG: 46275500 27.1278 52.5912 -6.39838 52.5912 -24.0019 -65.79 -6.39838 -65.79 19.1954 GPRESSAVG: 46275500 28.102 52.5521 -7.06546 53.9508 -22.2529 -65.3812 -5.65828 -65.1115 18.8072 TIMING: 46275500 CPU: 45791.2, 0.00901383/step Wall: 45791.2, 0.00901383/step, 9.32556 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46275500 1862.6163 10448.2951 6912.3771 85.8242 -67648.2987 -623.3126 0.0000 0.0000 21890.8916 -27071.6071 309.3512 -48962.4986 -26899.9648 311.7997 93.1917 109.0361 309704.9169 7.4404 8.2188 LDB: ============= START OF LOAD BALANCING ============== 45794.9 LDB: ============== END OF LOAD BALANCING =============== 45794.9 LDB: =============== DONE WITH MIGRATION ================ 45794.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45795.3 LDB: Largest compute 2493 load 0.036411 is 12.1% of average load 0.300339 LDB: Average compute 0.011340 is 3.8% of average load 0.300339 LDB: TIME 45795.3 LOAD: AVG 0.300339 MAX 0.322825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45795.3 LOAD: AVG 0.300339 MAX 0.322825 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45795.3 LOAD: AVG 0.300339 MAX 0.318177 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45795.3 LDB: =============== DONE WITH MIGRATION ================ 45795.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46276000 88.0209 149.644 -328.866 149.644 253.251 -321.482 -328.866 -321.482 70.0503 GPRESSURE: 46276000 -42.08 224.194 -252.984 155.103 355.426 -458.909 -174.556 -245.1 176.888 PRESSAVG: 46276000 -15.3622 23.1408 10.1559 23.1408 15.6143 -41.2202 10.1559 -41.2202 -6.3727 GPRESSAVG: 46276000 -16.9525 22.1461 8.96836 25.8868 15.2143 -43.6267 12.1373 -42.3223 -7.42602 TIMING: 46276000 CPU: 45795.7, 0.00903723/step Wall: 45795.7, 0.00903723/step, 9.34852 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46276000 1838.4854 10418.7778 6885.1434 73.1134 -67748.1588 -588.4870 0.0000 0.0000 22000.7082 -27120.4177 310.9031 -49121.1259 -26945.4334 311.2352 137.1074 163.4115 311037.9839 -2.0402 -3.0547 PRESSURE: 46276500 43.4482 -53.8787 -91.8373 -53.8787 -235.334 -145.65 -91.8373 -145.65 -306.887 GPRESSURE: 46276500 156.706 157.88 -18.1516 -17.8203 -322.155 -250.132 -20.2742 -217.892 -201.954 PRESSAVG: 46276500 -26.7695 0.38676 -38.0636 0.38676 24.8251 -53.3318 -38.0636 -53.3318 -10.5825 GPRESSAVG: 46276500 -24.9346 -1.92717 -37.8871 -0.317604 23.1795 -53.4373 -38.1461 -55.0268 -9.84666 TIMING: 46276500 CPU: 45800.1, 0.00893943/step Wall: 45800.1, 0.00893943/step, 9.2461 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46276500 1899.1423 10393.9400 6848.4101 93.7772 -67757.1170 -657.6546 0.0000 0.0000 21956.9828 -27222.5194 310.2852 -49179.5022 -27058.6491 310.9406 -166.2576 -122.4676 311142.6724 -4.1756 -3.8673 PRESSURE: 46277000 -131.729 -340.71 402.872 -340.71 740.802 138.617 402.872 138.617 579.509 GPRESSURE: 46277000 83.1859 -224.518 422.206 -156.213 624.728 173.16 266.768 173.231 562.572 PRESSAVG: 46277000 -6.58582 -32.1417 34.783 -32.1417 -13.6031 37.2904 34.783 37.2904 0.0956052 GPRESSAVG: 46277000 -6.30944 -30.9387 34.2263 -29.4899 -12.479 38.8465 35.0663 38.6908 0.717203 TIMING: 46277000 CPU: 45804.6, 0.00898314/step Wall: 45804.6, 0.00898314/step, 9.29006 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46277000 1896.9358 10404.6369 6902.5938 78.7845 -68095.0994 -504.9612 0.0000 0.0000 21957.6452 -27359.4644 310.2946 -49317.1096 -27194.9132 309.7021 396.1939 423.4953 310773.3591 -6.6978 -6.0237 LDB: ============= START OF LOAD BALANCING ============== 45809.3 LDB: ============== END OF LOAD BALANCING =============== 45809.3 LDB: =============== DONE WITH MIGRATION ================ 45809.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45809.6 LDB: Largest compute 280 load 0.037248 is 12.4% of average load 0.301404 LDB: Average compute 0.011373 is 3.8% of average load 0.301404 LDB: TIME 45809.6 LOAD: AVG 0.301404 MAX 0.323213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45809.6 LOAD: AVG 0.301404 MAX 0.323213 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45809.6 LOAD: AVG 0.301404 MAX 0.319077 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45809.6 LDB: =============== DONE WITH MIGRATION ================ 45809.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46277500 -220.637 2.93829 298.463 2.93829 166.454 -2.18799 298.463 -2.18799 144.833 GPRESSURE: 46277500 -97.1312 -273.274 322.944 3.07739 260.123 -36.6193 408.537 -25.2145 -23.813 PRESSAVG: 46277500 -29.0635 -49.5663 36.9916 -49.5663 -43.4928 51.9663 36.9916 51.9663 7.55515 GPRESSAVG: 46277500 -29.5323 -50.3027 37.2166 -47.4838 -43.6048 50.4324 36.6676 52.2375 8.71845 TIMING: 46277500 CPU: 45809.1, 0.00899967/step Wall: 45809.1, 0.00899967/step, 9.3059 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46277500 1854.4298 10258.4308 6886.4692 92.3272 -67893.3447 -690.6967 0.0000 0.0000 21988.2877 -27504.0967 310.7276 -49492.3844 -27319.2793 310.0829 30.2169 46.3929 310092.4936 -21.6671 -21.4729 PRESSURE: 46278000 248.274 131.268 59.9888 131.268 -78.937 168.842 59.9888 168.842 -252.152 GPRESSURE: 46278000 392.67 299.621 -25.7314 226.464 -65.2894 222.964 44.2981 -42.1138 -328.153 PRESSAVG: 46278000 -23.0883 -90.1112 65.3929 -90.1112 22.6434 -36.9087 65.3929 -36.9087 28.655 GPRESSAVG: 46278000 -23.6813 -91.1884 67.6116 -90.3783 21.4847 -37.8326 64.4815 -37.8461 29.0754 TIMING: 46278000 CPU: 45813.6, 0.0089433/step Wall: 45813.6, 0.00894331/step, 9.24638 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46278000 1866.2823 10268.2817 6952.0473 74.9773 -68002.6969 -572.5590 0.0000 0.0000 21904.1481 -27509.5191 309.5386 -49413.6673 -27342.3352 308.6750 -27.6052 -0.2576 310274.6373 9.4034 8.9596 PRESSURE: 46278500 -524.309 106.237 -262.746 106.237 38.9603 -154.548 -262.746 -154.548 -98.2562 GPRESSURE: 46278500 -359.653 150.031 -77.4564 45.3231 36.4801 -182.067 -328.653 -67.6536 -188.783 PRESSAVG: 46278500 11.072 -89.3127 22.223 -89.3127 -19.2762 43.9171 22.223 43.9171 1.48682 GPRESSAVG: 46278500 11.9709 -90.1556 20.8133 -90.8701 -20.9994 42.6746 22.2921 43.2335 0.266119 TIMING: 46278500 CPU: 45818.1, 0.00889473/step Wall: 45818.1, 0.00889473/step, 9.19492 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46278500 1894.8077 10338.8532 6913.5494 79.4964 -67853.9962 -749.4384 0.0000 0.0000 21775.2013 -27601.5267 307.7164 -49376.7280 -27421.4549 308.5789 -194.5350 -170.6520 311103.7435 -2.2391 -2.9208 LDB: ============= START OF LOAD BALANCING ============== 45823.5 LDB: ============== END OF LOAD BALANCING =============== 45823.5 LDB: =============== DONE WITH MIGRATION ================ 45823.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45823.9 LDB: Largest compute 2520 load 0.040468 is 13.4% of average load 0.301446 LDB: Average compute 0.011380 is 3.8% of average load 0.301446 LDB: TIME 45823.9 LOAD: AVG 0.301446 MAX 0.327168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45823.9 LOAD: AVG 0.301446 MAX 0.327168 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45823.9 LOAD: AVG 0.301446 MAX 0.31941 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45823.9 LDB: =============== DONE WITH MIGRATION ================ 45823.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46279000 -343.352 39.0809 273.97 39.0809 -406.114 58.6402 273.97 58.6402 226.791 GPRESSURE: 46279000 -302.556 154.819 404.398 86.2921 -273.312 7.20253 78.7758 -59.013 89.4493 PRESSAVG: 46279000 -18.8951 -69.7168 63.2654 -69.7168 -5.48984 6.49247 63.2654 6.49247 1.72569 GPRESSAVG: 46279000 -17.647 -71.1134 64.7167 -68.3837 -4.98163 5.75545 62.3527 7.64553 -0.428837 TIMING: 46279000 CPU: 45822.5, 0.0088915/step Wall: 45822.5, 0.0088915/step, 9.19035 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46279000 1875.6436 10366.6005 6904.8586 79.6062 -67721.1556 -658.3277 0.0000 0.0000 21892.1366 -27260.6378 309.3688 -49152.7744 -27086.4907 309.0308 -174.2250 -162.1398 311050.9081 -7.5531 -7.6858 PRESSURE: 46279500 -80.0058 380.958 -310.243 380.958 -558.519 207.984 -310.243 207.984 23.3632 GPRESSURE: 46279500 -92.6897 423.107 -168.162 437.756 -502.943 282.695 -302.314 0.178416 0.0132503 PRESSAVG: 46279500 73.368 -8.97254 -50.8781 -8.97254 -8.33023 -11.3096 -50.8781 -11.3096 19.4962 GPRESSAVG: 46279500 72.9334 -8.68319 -51.0032 -9.53937 -8.97704 -10.649 -49.7127 -13.0825 20.696 TIMING: 46279500 CPU: 45826.9, 0.0088648/step Wall: 45826.9, 0.0088648/step, 9.16153 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46279500 1855.0371 10440.8762 6912.1914 79.4714 -67773.6811 -618.5769 0.0000 0.0000 22088.8711 -27015.8108 312.1490 -49104.6819 -26843.1724 310.9768 -205.0539 -198.5399 310765.0886 28.1780 28.2175 WRITING COORDINATES TO DCD FILE AT STEP 46280000 WRITING COORDINATES TO RESTART FILE AT STEP 46280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46280000 -159.358 291.202 -43.4496 291.202 -75.6865 -14.4014 -43.4496 -14.4014 206.219 GPRESSURE: 46280000 -93.2072 277.179 -30.577 344.583 -1.32094 -25.8617 -151.024 4.09344 157.629 PRESSAVG: 46280000 76.6161 -91.5841 35.268 -91.5841 -43.3035 17.8745 35.268 17.8745 1.68189 GPRESSAVG: 46280000 76.0722 -92.2012 33.3325 -90.3614 -41.1954 16.3309 33.6753 20.1527 1.68996 TIMING: 46280000 CPU: 45831.4, 0.00891867/step Wall: 45831.4, 0.00891868/step, 9.21597 hours remaining, 3762.855469 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: 46280000 1893.5019 10352.1591 6957.2765 80.9587 -67849.3189 -512.6608 0.0000 0.0000 21952.7901 -27125.2934 310.2260 -49078.0835 -26961.6023 311.1123 -9.6085 21.0336 310526.2425 11.6648 12.1889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46280000 PRESSURE: 46280500 -544.714 362.971 473.086 362.971 -158.143 43.9724 473.086 43.9724 89.1467 GPRESSURE: 46280500 -574.123 175.304 511.421 282.909 98.743 -7.4504 418.76 -162.243 -100.463 PRESSAVG: 46280500 56.7292 -59.2141 -76.0795 -59.2141 -14.2625 -38.838 -76.0795 -38.838 18.4804 GPRESSAVG: 46280500 55.9991 -58.3341 -76.9974 -62.8748 -15.8321 -40.306 -76.6139 -39.0449 18.532 TIMING: 46280500 CPU: 45835.9, 0.00895096/step Wall: 45835.9, 0.00895096/step, 9.24808 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46280500 1883.2724 10315.2683 6865.7328 75.9950 -67892.1937 -558.7450 0.0000 0.0000 22095.1902 -27215.4800 312.2383 -49310.6703 -27039.0003 310.9785 -204.5700 -191.9478 311388.1848 20.3157 19.5663 LDB: ============= START OF LOAD BALANCING ============== 45837.8 LDB: ============== END OF LOAD BALANCING =============== 45837.8 LDB: =============== DONE WITH MIGRATION ================ 45837.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45838.2 LDB: Largest compute 2942 load 0.038785 is 12.9% of average load 0.301505 LDB: Average compute 0.011376 is 3.8% of average load 0.301505 LDB: TIME 45838.2 LOAD: AVG 0.301505 MAX 0.321233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45838.2 LOAD: AVG 0.301505 MAX 0.321233 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45838.2 LOAD: AVG 0.301505 MAX 0.319085 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45838.2 LDB: =============== DONE WITH MIGRATION ================ 45838.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46281000 -161.91 196.292 -1.05106 196.292 52.6225 556.562 -1.05106 556.562 -91.0279 GPRESSURE: 46281000 -96.8201 88.2274 20.8385 277.072 71.2659 481.542 174.226 396.899 -97.5708 PRESSAVG: 46281000 13.7063 53.8453 36.5999 53.8453 2.22329 28.1087 36.5999 28.1087 0.342412 GPRESSAVG: 46281000 14.5733 51.6124 36.2716 55.8303 1.45089 28.4601 37.9769 27.2867 0.414011 TIMING: 46281000 CPU: 45840.3, 0.00893681/step Wall: 45840.3, 0.00893681/step, 9.23222 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46281000 1874.5185 10383.1196 6882.8431 76.3509 -67876.1812 -571.2580 0.0000 0.0000 21899.9091 -27330.6981 309.4787 -49230.6072 -27175.5656 310.6355 -66.7718 -41.0417 310232.1956 5.4240 5.4794 PRESSURE: 46281500 -581.389 -25.4622 -111.904 -25.4622 -36.2372 41.7859 -111.904 41.7859 91.0984 GPRESSURE: 46281500 -389.294 -145.03 -6.14529 43.3946 -111.255 178.527 -47.9041 210.281 50.892 PRESSAVG: 46281500 -18.6064 22.375 63.2037 22.375 -4.5996 20.4142 63.2037 20.4142 -9.22227 GPRESSAVG: 46281500 -17.552 24.2426 61.9728 23.284 -5.4193 21.9381 63.6745 18.9031 -8.65563 TIMING: 46281500 CPU: 45844.8, 0.00894168/step Wall: 45844.8, 0.00894168/step, 9.23601 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46281500 1859.6858 10326.1425 6947.8340 81.7232 -67818.3534 -570.6194 0.0000 0.0000 21847.8137 -27325.7737 308.7425 -49173.5874 -27142.6518 309.5896 -175.5093 -149.8857 311067.3528 -10.8094 -10.5423 PRESSURE: 46282000 -130.856 6.20122 -113.751 6.20122 1.34985 -145.901 -113.751 -145.901 -29.3819 GPRESSURE: 46282000 -76.8651 -41.249 -27.4555 3.48318 144.143 18.54 -135.654 -188.875 -45.718 PRESSAVG: 46282000 31.6556 37.3677 25.6173 37.3677 -21.4103 -23.1505 25.6173 -23.1505 -0.318175 GPRESSAVG: 46282000 31.7873 38.2438 25.33 38.261 -20.0222 -22.6606 27.6674 -22.2747 -1.79695 TIMING: 46282000 CPU: 45849.3, 0.00891438/step Wall: 45849.3, 0.00891439/step, 9.20658 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46282000 1939.0069 10345.2117 6914.2738 75.7914 -67968.3069 -561.9889 0.0000 0.0000 21923.8818 -27332.1301 309.8174 -49256.0120 -27153.2199 309.5538 -52.9626 7.1867 310820.9843 3.3090 3.3227 LDB: ============= START OF LOAD BALANCING ============== 45852.1 LDB: ============== END OF LOAD BALANCING =============== 45852.1 LDB: =============== DONE WITH MIGRATION ================ 45852.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45852.5 LDB: Largest compute 104 load 0.037745 is 12.6% of average load 0.300117 LDB: Average compute 0.011389 is 3.8% of average load 0.300117 LDB: TIME 45852.5 LOAD: AVG 0.300117 MAX 0.322678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45852.5 LOAD: AVG 0.300117 MAX 0.322678 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45852.5 LOAD: AVG 0.300117 MAX 0.317965 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45852.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45852.5 PRESSURE: 46282500 174.662 125.216 -351.724 125.216 -313.204 -287.887 -351.724 -287.887 -272.551 GPRESSURE: 46282500 70.1654 287.078 -380.21 167.58 -263.632 -152.139 -471.174 -187.871 -191.055 PRESSAVG: 46282500 17.1296 -0.180264 52.4567 -0.180264 -17.0497 19.054 52.4567 19.054 5.13396 GPRESSAVG: 46282500 16.8381 -2.06235 52.9704 -0.402737 -18.0779 18.7358 50.7469 18.1452 7.49899 TIMING: 46282500 CPU: 45853.7, 0.00890751/step Wall: 45853.7, 0.00890751/step, 9.19824 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46282500 1872.0424 10375.3082 6917.3760 80.0924 -67646.8197 -682.9452 0.0000 0.0000 21996.3923 -27088.5536 310.8421 -49084.9460 -26914.6089 310.6156 -137.0310 -128.1737 311964.7202 1.7380 2.0864 PRESSURE: 46283000 329.264 -239.372 -169.58 -239.372 -122.611 174.42 -169.58 174.42 202.666 GPRESSURE: 46283000 328.576 -288.643 -186.048 -209.058 -66.1302 405.313 -279.45 -128.219 227.751 PRESSAVG: 46283000 28.5388 -43.1221 -48.5425 -43.1221 -30.5638 -42.2231 -48.5425 -42.2231 -47.4061 GPRESSAVG: 46283000 28.4858 -40.6118 -48.4718 -45.679 -32.3788 -41.9656 -47.4458 -43.7277 -46.9462 TIMING: 46283000 CPU: 45858.2, 0.0089338/step Wall: 45858.2, 0.0089338/step, 9.22415 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46283000 1864.4070 10327.5252 6873.8218 83.9456 -67857.5712 -584.6996 0.0000 0.0000 21995.3815 -27297.1896 310.8278 -49292.5711 -27123.8988 311.0676 136.4394 163.3989 310814.2122 -16.4770 -16.9464 PRESSURE: 46283500 75.5712 106.134 44.4337 106.134 -520.479 -74.7804 44.4337 -74.7804 -378.118 GPRESSURE: 46283500 158.044 -71.2609 121.021 80.3275 -429.136 -48.0594 -46.9563 -158.566 -428.398 PRESSAVG: 46283500 -41.7661 -16.327 -55.7447 -16.327 1.10441 35.2353 -55.7447 35.2353 1.27248 GPRESSAVG: 46283500 -41.4453 -18.7453 -54.589 -17.0869 1.42538 33.2068 -55.5382 37.9669 0.969867 TIMING: 46283500 CPU: 45862.6, 0.00893233/step Wall: 45862.6, 0.00893233/step, 9.22139 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46283500 1880.8960 10330.5814 6902.7722 86.1993 -67907.4650 -655.6131 0.0000 0.0000 21836.9587 -27525.6704 308.5891 -49362.6292 -27355.1132 308.7140 -274.3417 -233.1635 310273.0538 -13.1297 -13.0167 LDB: ============= START OF LOAD BALANCING ============== 45866.4 LDB: ============== END OF LOAD BALANCING =============== 45866.4 LDB: =============== DONE WITH MIGRATION ================ 45866.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45866.7 LDB: Largest compute 104 load 0.039279 is 13.0% of average load 0.301547 LDB: Average compute 0.011361 is 3.8% of average load 0.301547 LDB: TIME 45866.7 LOAD: AVG 0.301547 MAX 0.324436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45866.8 LOAD: AVG 0.301547 MAX 0.324436 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45866.8 LOAD: AVG 0.301547 MAX 0.319033 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45866.8 LDB: =============== DONE WITH MIGRATION ================ 45866.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46284000 532.319 -197.215 189.515 -197.215 173.474 105.198 189.515 105.198 340.653 GPRESSURE: 46284000 536.989 -21.2646 132.268 -178.785 113.361 62.8308 251.627 131.835 426.107 PRESSAVG: 46284000 -35.9519 -63.2159 -42.7516 -63.2159 47.3692 68.7502 -42.7516 68.7502 13.2417 GPRESSAVG: 46284000 -35.502 -61.7846 -44.277 -61.1933 47.0614 69.9291 -45.0309 70.055 15.484 TIMING: 46284000 CPU: 45867.1, 0.00895598/step Wall: 45867.1, 0.00895598/step, 9.24456 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46284000 1804.2764 10117.7482 6899.2994 90.3126 -68030.9250 -447.0089 0.0000 0.0000 21833.4856 -27732.8117 308.5400 -49566.2973 -27567.3476 308.4648 348.8155 358.8187 310941.4118 8.2197 9.0145 PRESSURE: 46284500 322.891 -66.1352 204.921 -66.1352 79.2158 190.588 204.921 190.588 -84.7541 GPRESSURE: 46284500 363.162 -22.8798 212.769 -57.6001 130.403 373.648 133.398 75.0672 -98.4756 PRESSAVG: 46284500 55.3966 -38.0516 15.4225 -38.0516 -58.3394 68.8599 15.4225 68.8599 -31.6343 GPRESSAVG: 46284500 54.0404 -38.7799 15.9688 -36.7192 -56.7888 68.4493 17.0921 66.1812 -32.0629 TIMING: 46284500 CPU: 45871.6, 0.00890514/step Wall: 45871.6, 0.00890514/step, 9.19085 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46284500 1835.4669 10185.1608 6853.7606 74.5582 -67718.3914 -751.0606 0.0000 0.0000 21886.2780 -27634.2274 309.2860 -49520.5055 -27469.3316 308.5275 105.7843 131.6965 309733.3706 -11.5257 -11.6038 WRITING COORDINATES TO DCD FILE AT STEP 46285000 WRITING COORDINATES TO RESTART FILE AT STEP 46285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46285000 430.752 -151.557 69.9921 -151.557 462.22 -94.4852 69.9921 -94.4852 247.103 GPRESSURE: 46285000 410.93 27.7903 33.4683 -191.873 439.457 55.3443 14.376 -174.338 291.935 PRESSAVG: 46285000 69.4372 -9.52018 80.1036 -9.52018 -92.4842 47.0359 80.1036 47.0359 15.4897 GPRESSAVG: 46285000 71.3577 -10.978 81.5224 -7.62066 -94.72 48.1935 80.0962 48.6762 15.5395 TIMING: 46285000 CPU: 45876.1, 0.00898216/step Wall: 45876.1, 0.00898216/step, 9.26909 hours remaining, 3762.855469 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: 46285000 1861.7416 10430.7659 6960.9225 75.4527 -67867.1888 -745.4679 0.0000 0.0000 21722.4360 -27561.3380 306.9707 -49283.7740 -27392.6497 308.3660 380.0252 380.7739 309871.6096 -2.5191 -2.6076 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46285000 LDB: ============= START OF LOAD BALANCING ============== 45880.7 LDB: ============== END OF LOAD BALANCING =============== 45880.7 LDB: =============== DONE WITH MIGRATION ================ 45880.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45881.1 LDB: Largest compute 110 load 0.037873 is 12.5% of average load 0.301990 LDB: Average compute 0.011405 is 3.8% of average load 0.301990 LDB: TIME 45881.1 LOAD: AVG 0.30199 MAX 0.321997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45881.1 LOAD: AVG 0.30199 MAX 0.321997 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45881.1 LOAD: AVG 0.30199 MAX 0.320109 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45881.1 LDB: =============== DONE WITH MIGRATION ================ 45881.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46285500 -1009.75 -158.468 59.981 -158.468 -756.692 99.499 59.981 99.499 123.255 GPRESSURE: 46285500 -916.978 -89.1165 73.2664 -54.7662 -902.37 244.579 -138.43 20.8522 233.468 PRESSAVG: 46285500 -22.3042 -13.5814 2.88049 -13.5814 27.4293 -1.17195 2.88049 -1.17195 -29.728 GPRESSAVG: 46285500 -21.5628 -14.426 2.32219 -13.1153 25.0245 -0.476961 2.68672 -1.11378 -30.8945 TIMING: 46285500 CPU: 45880.6, 0.00906259/step Wall: 45880.6, 0.00906259/step, 9.35083 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46285500 1885.1807 10442.6581 6870.3552 86.4068 -67792.2471 -815.2636 0.0000 0.0000 21933.4471 -27389.4628 309.9526 -49322.9098 -27222.8178 309.4632 -547.7307 -528.6266 310689.0744 -8.2009 -9.1443 PRESSURE: 46286000 -755.553 -115.497 -268.04 -115.497 -721.012 324.489 -268.04 324.489 -464.503 GPRESSURE: 46286000 -845.837 -119.506 -201.69 -5.04772 -623.994 304.047 -143.3 327.137 -385.497 PRESSAVG: 46286000 26.6229 -37.5972 -8.6584 -37.5972 18.5803 16.2165 -8.6584 16.2165 8.17349 GPRESSAVG: 46286000 27.5943 -37.6963 -10.9432 -38.1717 18.4574 17.1577 -7.70376 16.2427 11.2089 TIMING: 46286000 CPU: 45885, 0.00888922/step Wall: 45885, 0.00888922/step, 9.17071 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46286000 1900.6391 10354.6407 6868.0679 87.7034 -67906.8059 -785.2024 0.0000 0.0000 22013.5995 -27467.3576 311.0853 -49480.9571 -27304.7157 309.1998 -647.0224 -618.4426 310646.2553 17.7922 19.0869 PRESSURE: 46286500 251.118 -144.187 -277.096 -144.187 -383.71 115.308 -277.096 115.308 -513.404 GPRESSURE: 46286500 208.753 -371.305 -179.624 -93.445 -264.106 -15.2967 -92.4795 165.298 -559.661 PRESSAVG: 46286500 -39.739 -11.8531 4.46168 -11.8531 58.0348 19.3384 4.46168 19.3384 5.56451 GPRESSAVG: 46286500 -39.0748 -11.3477 4.72263 -10.4529 57.4372 19.6166 3.93902 18.5548 5.17449 TIMING: 46286500 CPU: 45889.5, 0.00888011/step Wall: 45889.5, 0.00888011/step, 9.16008 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46286500 1882.3237 10438.3331 6872.4698 81.4117 -68298.6158 -567.5694 0.0000 0.0000 22045.7091 -27545.9379 311.5390 -49591.6470 -27383.5082 309.1915 -215.3318 -205.0049 310729.3346 7.9534 7.8456 LDB: ============= START OF LOAD BALANCING ============== 45895 LDB: ============== END OF LOAD BALANCING =============== 45895 LDB: =============== DONE WITH MIGRATION ================ 45895 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45895.4 LDB: Largest compute 110 load 0.041031 is 13.5% of average load 0.303041 LDB: Average compute 0.011419 is 3.8% of average load 0.303041 LDB: TIME 45895.4 LOAD: AVG 0.303041 MAX 0.326024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45895.4 LOAD: AVG 0.303041 MAX 0.326024 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45895.4 LOAD: AVG 0.303041 MAX 0.321004 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45895.4 LDB: =============== DONE WITH MIGRATION ================ 45895.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46287000 290.755 -145.663 92.1593 -145.663 -158.544 -137.452 92.1593 -137.452 -538.559 GPRESSURE: 46287000 217.844 -121.625 183.186 -79.2305 -51.3505 -132.999 139.748 35.001 -521.141 PRESSAVG: 46287000 41.607 -49.1886 -39.6381 -49.1886 -19.0688 -9.78689 -39.6381 -9.78689 -10.5594 GPRESSAVG: 46287000 41.039 -49.8043 -38.2984 -47.6513 -18.815 -7.62077 -40.1428 -8.30501 -11.6186 TIMING: 46287000 CPU: 45894, 0.00899057/step Wall: 45894, 0.00899057/step, 9.27277 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46287000 1845.7301 10383.2805 6899.7886 87.6779 -68061.3437 -510.1615 0.0000 0.0000 21728.2928 -27626.7353 307.0535 -49355.0281 -27468.0018 308.7069 -135.4495 -118.2159 310300.5135 3.9929 3.5351 PRESSURE: 46287500 -77.8127 65.3797 -151.541 65.3797 153.809 -182.128 -151.541 -182.128 228.799 GPRESSURE: 46287500 49.6911 53.9674 -35.8471 21.5768 121.819 -184.737 -93.2906 -221.097 171.096 PRESSAVG: 46287500 -5.74484 1.66336 -22.1096 1.66336 -35.044 15.0082 -22.1096 15.0082 -38.4542 GPRESSAVG: 46287500 -5.47059 0.538311 -22.7625 1.25646 -32.9263 14.3837 -21.8414 14.7781 -38.0498 TIMING: 46287500 CPU: 45898.4, 0.00888081/step Wall: 45898.4, 0.00888081/step, 9.15833 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46287500 1883.0636 10398.2649 6842.0283 84.5264 -68003.6271 -493.2404 0.0000 0.0000 22020.5386 -27268.4457 311.1834 -49288.9843 -27099.2387 309.6949 101.5984 114.2020 311213.7122 -26.4143 -25.4822 PRESSURE: 46288000 476.176 43.7606 -423.105 43.7606 -50.1566 -369.582 -423.105 -369.582 -205.863 GPRESSURE: 46288000 272.774 67.4415 -520.701 -63.3636 141.809 -356.598 -398.343 -298.174 -155.546 PRESSAVG: 46288000 37.0207 -18.6773 -23.6402 -18.6773 -33.554 53.0169 -23.6402 53.0169 -3.30256 GPRESSAVG: 46288000 36.5288 -17.0235 -21.386 -16.2154 -30.9764 52.8776 -26.1445 51.8003 -4.28388 TIMING: 46288000 CPU: 45902.9, 0.00889414/step Wall: 45902.9, 0.00889414/step, 9.17084 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46288000 1874.9685 10380.1501 6842.8941 89.6859 -67953.7933 -424.5359 0.0000 0.0000 22059.5087 -27131.1220 311.7341 -49190.6307 -26952.9567 311.0160 73.3855 86.3456 311065.2895 0.0547 0.4229 PRESSURE: 46288500 -311.534 -75.8013 245.998 -75.8013 -248.916 -120.77 245.998 -120.77 476.616 GPRESSURE: 46288500 -249.418 -107.994 89.2599 -360.472 -89.8236 -1.61015 106.975 -1.2731 370.529 PRESSAVG: 46288500 65.7914 -12.2839 -58.9598 -12.2839 -23.0371 -60.9057 -58.9598 -60.9057 -23.4573 GPRESSAVG: 46288500 64.0825 -12.9825 -57.9478 -13.1336 -23.8772 -59.6681 -58.0676 -59.7909 -23.1627 TIMING: 46288500 CPU: 45907.3, 0.00889309/step Wall: 45907.3, 0.0088931/step, 9.16853 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46288500 1846.8545 10365.5103 6928.7314 80.9199 -68060.6348 -659.2159 0.0000 0.0000 21901.2767 -27596.5579 309.4980 -49497.8346 -27424.1794 310.7531 -27.9445 10.4292 309922.4540 6.4323 5.6809 LDB: ============= START OF LOAD BALANCING ============== 45909.3 LDB: ============== END OF LOAD BALANCING =============== 45909.3 LDB: =============== DONE WITH MIGRATION ================ 45909.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45909.6 LDB: Largest compute 110 load 0.037722 is 12.5% of average load 0.302900 LDB: Average compute 0.011417 is 3.8% of average load 0.302900 LDB: TIME 45909.6 LOAD: AVG 0.3029 MAX 0.331601 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45909.6 LOAD: AVG 0.3029 MAX 0.331601 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45909.6 LOAD: AVG 0.3029 MAX 0.320798 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45909.6 LDB: =============== DONE WITH MIGRATION ================ 45909.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46289000 -761.585 -556.677 -37.6715 -556.677 -321.338 264.245 -37.6715 264.245 -327.918 GPRESSURE: 46289000 -638.216 -494.208 -44.2033 -473.833 -299.893 162.256 -132.317 411.724 -482.575 PRESSAVG: 46289000 32.97 -6.02838 -54.8729 -6.02838 44.1816 19.8965 -54.8729 19.8965 -11.1845 GPRESSAVG: 46289000 35.4641 -4.94382 -55.5914 -7.85154 40.429 19.8665 -54.478 18.1508 -11.3837 TIMING: 46289000 CPU: 45911.8, 0.00896794/step Wall: 45911.8, 0.00896794/step, 9.24445 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46289000 1871.6995 10307.3207 6823.0585 68.8077 -67829.7200 -699.7100 0.0000 0.0000 22008.1387 -27450.4049 311.0081 -49458.5436 -27277.8512 308.6306 -470.2803 -473.5612 309699.4755 21.9890 21.5031 PRESSURE: 46289500 -174.807 -159.093 400.601 -159.093 567.988 483.989 400.601 483.989 328.77 GPRESSURE: 46289500 -55.4052 -254.479 255.608 -112.398 608.505 331.35 376.962 40.2917 213.519 PRESSAVG: 46289500 -0.911907 -10.2841 -123.844 -10.2841 -16.6314 11.4261 -123.844 11.4261 14.4723 GPRESSAVG: 46289500 -1.85403 -11.1752 -123.815 -12.8339 -16.4282 9.04045 -123.989 10.5902 15.6414 TIMING: 46289500 CPU: 45916.3, 0.00896114/step Wall: 45916.3, 0.00896114/step, 9.2362 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46289500 1855.0747 10416.2512 6873.3002 97.1818 -67945.9601 -505.9570 0.0000 0.0000 21897.7220 -27312.3872 309.4478 -49210.1092 -27142.8138 309.3198 240.6503 255.5394 310169.9011 -1.0237 -0.8803 WRITING COORDINATES TO DCD FILE AT STEP 46290000 WRITING COORDINATES TO RESTART FILE AT STEP 46290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46290000 -229.821 -199.213 -234.099 -199.213 129.656 -232.396 -234.099 -232.396 272.98 GPRESSURE: 46290000 -297.898 -230.734 -169.759 4.10609 123.181 -194.304 -327.761 -317.763 382.825 PRESSAVG: 46290000 35.056 45.6289 1.75948 45.6289 -14.896 1.13351 1.75948 1.13351 -13.9959 GPRESSAVG: 46290000 37.2119 43.5319 3.2951 48.3715 -16.955 -0.247458 2.26878 0.452538 -15.3877 TIMING: 46290000 CPU: 45920.8, 0.00904479/step Wall: 45920.8, 0.00904479/step, 9.32116 hours remaining, 3762.855469 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: 46290000 1819.6780 10407.4015 6864.9679 92.1131 -67821.0140 -789.4357 0.0000 0.0000 22140.3670 -27285.9223 312.8767 -49426.2893 -27102.1088 310.1278 57.6052 69.3691 310216.2788 2.0547 1.6231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46290000 LDB: ============= START OF LOAD BALANCING ============== 45923.6 LDB: ============== END OF LOAD BALANCING =============== 45923.6 LDB: =============== DONE WITH MIGRATION ================ 45923.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45924 LDB: Largest compute 2531 load 0.038546 is 12.7% of average load 0.302430 LDB: Average compute 0.011384 is 3.8% of average load 0.302430 LDB: TIME 45924 LOAD: AVG 0.30243 MAX 0.325782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45924 LOAD: AVG 0.30243 MAX 0.325782 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45924 LOAD: AVG 0.30243 MAX 0.320043 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45924 LDB: =============== DONE WITH MIGRATION ================ 45924 Info: useSync: 1 useProxySync: 0 PRESSURE: 46290500 71.2109 231.226 335.885 231.226 462.333 -298.004 335.885 -298.004 149.362 GPRESSURE: 46290500 338.027 386.763 166.192 281.252 456.492 -223.419 292.484 -310.796 -78.4008 PRESSAVG: 46290500 86.9704 -71.0545 63.9232 -71.0545 -78.6655 -87.264 63.9232 -87.264 -38.439 GPRESSAVG: 46290500 84.2452 -68.9894 62.9492 -70.7773 -77.7829 -86.2695 63.3935 -87.0096 -37.5242 TIMING: 46290500 CPU: 45925.3, 0.00896857/step Wall: 45925.3, 0.00896857/step, 9.24137 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46290500 1887.8688 10503.8324 6882.3385 78.4829 -67852.1269 -673.6751 0.0000 0.0000 22050.8222 -27122.4572 311.6113 -49173.2794 -26962.9607 311.4933 227.6355 238.7060 310478.4835 -10.0447 -10.3540 PRESSURE: 46291000 -40.4135 -15.7918 151.237 -15.7918 -280.314 -42.5851 151.237 -42.5851 138.339 GPRESSURE: 46291000 11.2043 184.314 218.45 -161.379 -222.76 -75.2887 189.698 -205.45 108.495 PRESSAVG: 46291000 52.2874 -50.9877 -27.5034 -50.9877 -88.9765 -29.4317 -27.5034 -29.4317 20.3261 GPRESSAVG: 46291000 52.0823 -49.4852 -25.6236 -50.8835 -87.4441 -28.4429 -24.8846 -28.8187 19.6747 TIMING: 46291000 CPU: 45929.8, 0.00895063/step Wall: 45929.8, 0.00895063/step, 9.22164 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46291000 1912.5198 10295.6365 6808.8082 74.5953 -67980.3687 -725.2819 0.0000 0.0000 21910.5179 -27703.5729 309.6286 -49614.0907 -27531.8616 309.6530 -60.7963 -34.3535 310078.3412 -5.4543 -5.2291 PRESSURE: 46291500 -392.677 -434.827 64.9271 -434.827 -68.192 -201.983 64.9271 -201.983 -292.645 GPRESSURE: 46291500 -341.43 -52.0695 36.3459 -348.43 -178.292 -114.939 124.068 -246.303 -161.693 PRESSAVG: 46291500 46.4945 -47.2899 11.3829 -47.2899 1.37448 32.0423 11.3829 32.0423 13.4233 GPRESSAVG: 46291500 47.3552 -47.8687 13.0653 -45.3724 -1.41474 29.6362 10.7241 31.5341 16.0068 TIMING: 46291500 CPU: 45934.2, 0.00896544/step Wall: 45934.2, 0.00896544/step, 9.23565 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46291500 1898.4031 10430.2940 6838.7351 86.4901 -67634.8174 -938.4693 0.0000 0.0000 21860.8544 -27458.5099 308.9268 -49319.3643 -27284.0996 309.6387 -251.1712 -227.1383 310393.5127 20.4308 20.6491 LDB: ============= START OF LOAD BALANCING ============== 45938 LDB: ============== END OF LOAD BALANCING =============== 45938 LDB: =============== DONE WITH MIGRATION ================ 45938 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45938.3 LDB: Largest compute 280 load 0.038837 is 12.8% of average load 0.302394 LDB: Average compute 0.011395 is 3.8% of average load 0.302394 LDB: TIME 45938.3 LOAD: AVG 0.302394 MAX 0.329498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45938.3 LOAD: AVG 0.302394 MAX 0.329498 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45938.3 LOAD: AVG 0.302394 MAX 0.320083 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45938.3 LDB: =============== DONE WITH MIGRATION ================ 45938.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46292000 50.3328 -65.0002 127.786 -65.0002 640.929 -417.466 127.786 -417.466 347.474 GPRESSURE: 46292000 147.348 -173.153 252.565 45.9485 556.657 -261.585 327.904 -359.409 392.471 PRESSAVG: 46292000 -5.80224 -91.4575 -9.66798 -91.4575 -6.1993 44.1231 -9.66798 44.1231 -27.5339 GPRESSAVG: 46292000 -5.86315 -92.158 -9.37405 -92.391 -4.77426 42.4557 -9.69456 43.0702 -27.802 TIMING: 46292000 CPU: 45938.7, 0.0089903/step Wall: 45938.7, 0.0089903/step, 9.26001 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46292000 1848.0065 10511.6068 6819.8851 80.6018 -67951.4896 -629.2617 0.0000 0.0000 21890.4371 -27430.2140 309.3448 -49320.6511 -27255.3818 309.6907 346.2454 365.4920 310887.6278 -13.1785 -12.8131 PRESSURE: 46292500 184.998 -58.6816 -36.1175 -58.6816 508.18 4.94569 -36.1175 4.94569 102.019 GPRESSURE: 46292500 342.884 92.8305 -235.554 -196.774 430.798 112.016 11.8824 31.1055 115.59 PRESSAVG: 46292500 -34.2187 -25.4573 -23.2543 -25.4573 -62.1757 -18.2106 -23.2543 -18.2106 9.7024 GPRESSAVG: 46292500 -33.9479 -25.499 -23.9953 -24.5825 -60.6294 -18.8467 -23.8807 -18.6472 10.5443 TIMING: 46292500 CPU: 45943.2, 0.00899095/step Wall: 45943.2, 0.00899095/step, 9.25943 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46292500 1902.4196 10402.5231 6872.1616 78.3231 -68091.9260 -475.5511 0.0000 0.0000 21954.9420 -27357.1076 310.2564 -49312.0497 -27190.2189 310.8318 265.0654 296.4242 310374.0710 -28.8973 -28.0110 PRESSURE: 46293000 41.1236 -86.7489 239.003 -86.7489 -400.965 71.4713 239.003 71.4713 -263.329 GPRESSURE: 46293000 -36.7412 48.4405 134.82 -58.0035 -314.513 -6.1754 375.53 136.126 -185.673 PRESSAVG: 46293000 -21.2074 10.4492 29.3556 10.4492 14.8958 -33.3252 29.3556 -33.3252 27.7097 GPRESSAVG: 46293000 -20.8983 9.12896 30.2408 10.3236 15.0717 -32.9241 27.1194 -31.2551 28.2157 TIMING: 46293000 CPU: 45947.7, 0.0089823/step Wall: 45947.7, 0.0089823/step, 9.24928 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46293000 1902.8551 10284.9100 6864.3177 87.3797 -68090.4645 -512.3908 0.0000 0.0000 21874.4214 -27588.9714 309.1185 -49463.3929 -27409.8495 308.8673 -207.7233 -178.9759 311446.6403 7.1327 7.4630 LDB: ============= START OF LOAD BALANCING ============== 45952.3 LDB: ============== END OF LOAD BALANCING =============== 45952.3 LDB: =============== DONE WITH MIGRATION ================ 45952.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45952.7 LDB: Largest compute 280 load 0.039812 is 13.2% of average load 0.301320 LDB: Average compute 0.011327 is 3.8% of average load 0.301320 LDB: TIME 45952.7 LOAD: AVG 0.30132 MAX 0.329999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45952.7 LOAD: AVG 0.30132 MAX 0.329999 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45952.7 LOAD: AVG 0.30132 MAX 0.319043 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45952.7 LDB: =============== DONE WITH MIGRATION ================ 45952.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46293500 145.133 536.952 -361.631 536.952 28.5284 105.845 -361.631 105.845 -290.306 GPRESSURE: 46293500 57.4292 348.448 -283.666 393.05 39.5768 225.416 -208.258 -8.19819 -218.087 PRESSAVG: 46293500 8.37292 4.91246 -31.2752 4.91246 -47.2272 -27.3784 -31.2752 -27.3784 -29.5189 GPRESSAVG: 46293500 10.1125 3.70494 -30.914 4.38303 -48.6078 -26.3812 -31.8957 -28.3695 -29.1813 TIMING: 46293500 CPU: 45952.2, 0.00893139/step Wall: 45952.2, 0.00893139/step, 9.19561 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46293500 1930.9817 10402.4710 6864.1137 85.8824 -67826.6885 -610.0401 0.0000 0.0000 21871.5154 -27281.7644 309.0774 -49153.2798 -27109.7056 309.3840 -38.8813 -40.3603 311685.4554 -22.7910 -22.5588 PRESSURE: 46294000 -314.259 297.254 -166.837 297.254 -484.58 -202.26 -166.837 -202.26 512.974 GPRESSURE: 46294000 -195.174 443.611 -237.759 318.199 -537.523 -70.989 -206.699 -338.327 489.222 PRESSAVG: 46294000 27.621 -6.43382 -22.2301 -6.43382 -12.8662 -32.2341 -22.2301 -32.2341 -1.98204 GPRESSAVG: 46294000 27.4371 -4.51548 -23.4374 -7.94825 -11.1803 -32.0265 -21.2528 -32.828 -2.81336 TIMING: 46294000 CPU: 45956.7, 0.00893604/step Wall: 45956.7, 0.00893603/step, 9.19915 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46294000 1874.0267 10366.4896 6793.3882 73.2727 -67939.3246 -606.1371 0.0000 0.0000 21995.5740 -27442.7106 310.8306 -49438.2846 -27277.3284 309.9945 -95.2884 -81.1585 311109.5901 4.2576 4.4811 PRESSURE: 46294500 106.102 -171.495 -245.63 -171.495 375.047 36.8719 -245.63 36.8719 -138.563 GPRESSURE: 46294500 71.3058 -73.6145 -321.698 -230.518 364.165 29.519 -208.421 -33.8272 -62.7184 PRESSAVG: 46294500 52.2908 -1.14528 19.7559 -1.14528 -43.5575 -18.6201 19.7559 -18.6201 23.3606 GPRESSAVG: 46294500 50.8263 0.518995 23.1794 -3.11648 -45.3994 -19.1442 19.4164 -19.2859 24.3771 TIMING: 46294500 CPU: 45961.1, 0.00896524/step Wall: 45961.1, 0.00896524/step, 9.22797 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46294500 1843.5494 10158.5636 6822.3648 84.8762 -67920.0538 -652.4466 0.0000 0.0000 22048.3109 -27614.8356 311.5758 -49663.1465 -27439.2411 307.9604 114.1955 124.2507 309807.4052 10.6979 9.9346 LDB: ============= START OF LOAD BALANCING ============== 45966.6 LDB: ============== END OF LOAD BALANCING =============== 45966.6 LDB: =============== DONE WITH MIGRATION ================ 45966.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45967 LDB: Largest compute 280 load 0.037457 is 12.5% of average load 0.300153 LDB: Average compute 0.011343 is 3.8% of average load 0.300153 LDB: TIME 45967 LOAD: AVG 0.300153 MAX 0.324062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45967 LOAD: AVG 0.300153 MAX 0.324062 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45967 LOAD: AVG 0.300153 MAX 0.316206 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45967 LDB: =============== DONE WITH MIGRATION ================ 45967 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46295000 WRITING COORDINATES TO RESTART FILE AT STEP 46295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46295000 -906.518 -347.283 82.2752 -347.283 -659.914 -342.722 82.2752 -342.722 -1254.17 GPRESSURE: 46295000 -853.38 -174.964 109.837 -214.563 -532.054 -235.441 -52.2441 -313.58 -1323.87 PRESSAVG: 46295000 -29.3409 -48.0338 29.103 -48.0338 -6.19506 8.73613 29.103 8.73613 -11.7614 GPRESSAVG: 46295000 -30.4154 -50.1017 28.7918 -49.3257 -5.55762 8.98206 27.8259 9.68768 -12.5467 TIMING: 46295000 CPU: 45965.6, 0.00900284/step Wall: 45965.6, 0.00900284/step, 9.26542 hours remaining, 3762.855469 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: 46295000 1908.3111 10314.5657 6862.7197 75.0598 -67736.5465 -717.8966 0.0000 0.0000 21985.3638 -27308.4229 310.6863 -49293.7867 -27127.8726 309.0550 -940.2006 -903.1030 312446.9703 -15.7658 -16.1732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46295000 PRESSURE: 46295500 -272.581 250.052 187.433 250.052 351.156 -227.28 187.433 -227.28 961.378 GPRESSURE: 46295500 -183.205 199.535 31.9447 223.124 364.012 -199.823 204.876 -98.4518 919.236 PRESSAVG: 46295500 53.0823 -3.91971 32.1731 -3.91971 -10.7195 -58.5504 32.1731 -58.5504 22.767 GPRESSAVG: 46295500 51.4688 -8.0298 32.4892 -3.20682 -9.38191 -58.8212 33.4645 -59.3832 22.7188 TIMING: 46295500 CPU: 45970.1, 0.00901084/step Wall: 45970.1, 0.00901083/step, 9.2724 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46295500 1869.0808 10337.6801 6928.6589 83.0032 -67876.5439 -524.8329 0.0000 0.0000 21875.5019 -27307.4518 309.1338 -49182.9537 -27141.2897 310.2926 346.6510 366.6812 310398.1574 21.7099 21.6019 PRESSURE: 46296000 339.211 -47.9628 -95.3501 -47.9628 -150.57 -301.511 -95.3501 -301.511 280.319 GPRESSURE: 46296000 299.155 -19.086 123.312 -180.668 -81.2092 -178.253 -62.0838 -200.094 325.747 PRESSAVG: 46296000 41.9224 -50.1045 -45.0903 -50.1045 -55.4598 39.407 -45.0903 39.407 -3.11576 GPRESSAVG: 46296000 41.1945 -49.2035 -44.7068 -53.2186 -54.7787 42.0748 -43.2834 39.9527 -3.07107 TIMING: 46296000 CPU: 45974.6, 0.00891904/step Wall: 45974.6, 0.00891905/step, 9.17671 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46296000 1859.6208 10338.6439 6832.2139 96.5517 -67853.4797 -618.7503 0.0000 0.0000 22030.5414 -27314.6583 311.3247 -49345.1996 -27156.5350 311.1377 156.3203 181.2310 311269.7056 -5.5511 -5.5517 PRESSURE: 46296500 63.8763 -14.7928 -273.486 -14.7928 2.50916 165.351 -273.486 165.351 1207.03 GPRESSURE: 46296500 31.1176 108.192 -425.434 35.6652 213.344 217.69 -355.686 240.894 1138.11 PRESSAVG: 46296500 28.7005 8.97548 -6.62851 8.97548 -84.75 3.64747 -6.62851 3.64747 2.31759 GPRESSAVG: 46296500 30.9095 8.7285 -8.91023 8.36062 -86.9175 2.81905 -4.60405 3.83135 1.61866 TIMING: 46296500 CPU: 45979.1, 0.00897875/step Wall: 45979.1, 0.00897875/step, 9.23689 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46296500 1853.1202 10463.2084 6787.8850 73.2463 -67847.9441 -628.5102 0.0000 0.0000 21967.3966 -27331.5977 310.4324 -49298.9943 -27157.0688 309.2058 424.4722 460.8558 311306.9595 -17.9106 -18.1298 LDB: ============= START OF LOAD BALANCING ============== 45981 LDB: ============== END OF LOAD BALANCING =============== 45981 LDB: =============== DONE WITH MIGRATION ================ 45981 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45981.4 LDB: Largest compute 280 load 0.039088 is 13.0% of average load 0.301786 LDB: Average compute 0.011408 is 3.8% of average load 0.301786 LDB: TIME 45981.4 LOAD: AVG 0.301786 MAX 0.3224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45981.4 LOAD: AVG 0.301786 MAX 0.3224 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45981.4 LOAD: AVG 0.301786 MAX 0.319681 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45981.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45981.4 PRESSURE: 46297000 -1111.4 129.316 381.655 129.316 246.873 291.676 381.655 291.676 -247.467 GPRESSURE: 46297000 -856.837 167.887 358.946 177.142 149.371 66.9799 329.381 379.625 -351.19 PRESSAVG: 46297000 44.551 -81.781 -22.2794 -81.781 8.30321 22.1753 -22.2794 22.1753 20.2955 GPRESSAVG: 46297000 45.8033 -80.5102 -22.7722 -83.0057 6.81618 24.3392 -21.1932 23.2419 19.1244 TIMING: 46297000 CPU: 45983.6, 0.00899692/step Wall: 45983.6, 0.00899692/step, 9.25433 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46297000 1902.5835 10486.1379 6879.6766 79.8151 -67722.7771 -720.5361 0.0000 0.0000 21696.4169 -27398.6833 306.6030 -49095.1002 -27233.3606 309.7279 -370.6630 -352.8856 310984.3933 24.3832 23.9146 PRESSURE: 46297500 -227.701 -260.557 191.601 -260.557 -306.699 596.444 191.601 596.444 -344.433 GPRESSURE: 46297500 -156.845 -59.4872 171.687 -193.314 -402.253 516.981 -15.7186 380.647 -339.474 PRESSAVG: 46297500 -8.65367 -20.9092 -49.9066 -20.9092 53.3032 16.6484 -49.9066 16.6484 9.91652 GPRESSAVG: 46297500 -11.7419 -20.5682 -48.2978 -22.0712 55.3216 15.921 -51.416 17.8695 12.6379 TIMING: 46297500 CPU: 45988, 0.00888824/step Wall: 45988, 0.00888824/step, 9.14131 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46297500 1888.8589 10355.3875 6819.3948 85.2531 -67859.1253 -619.6466 0.0000 0.0000 21935.9831 -27393.8943 309.9885 -49329.8775 -27213.9724 308.7368 -292.9442 -299.5241 311102.5813 18.1887 18.7392 PRESSURE: 46298000 -1.97647 -136.841 59.6162 -136.841 3.74988 58.4478 59.6162 58.4478 449.7 GPRESSURE: 46298000 15.5494 -98.0718 53.8544 -185.838 153.866 -106.644 163.268 128.161 395.168 PRESSAVG: 46298000 30.3585 -46.4465 -4.80568 -46.4465 22.1753 2.89262 -4.80568 2.89262 -7.08336 GPRESSAVG: 46298000 29.9316 -46.9129 -4.31003 -42.9551 20.422 1.22009 -5.80535 3.55131 -4.85465 TIMING: 46298000 CPU: 45992.5, 0.00896725/step Wall: 45992.5, 0.00896725/step, 9.22132 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46298000 1825.7003 10290.2074 6873.2261 82.1792 -67828.8649 -653.7912 0.0000 0.0000 22013.7345 -27397.6087 311.0872 -49411.3431 -27223.9875 310.0200 150.4910 188.1942 310078.5628 15.1502 15.1663 LDB: ============= START OF LOAD BALANCING ============== 45995.4 LDB: ============== END OF LOAD BALANCING =============== 45995.4 LDB: =============== DONE WITH MIGRATION ================ 45995.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 45995.7 LDB: Largest compute 280 load 0.038522 is 12.7% of average load 0.302489 LDB: Average compute 0.011410 is 3.8% of average load 0.302489 LDB: TIME 45995.7 LOAD: AVG 0.302489 MAX 0.326558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 45995.7 LOAD: AVG 0.302489 MAX 0.326558 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 45995.7 LOAD: AVG 0.302489 MAX 0.320385 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 45995.8 LDB: =============== DONE WITH MIGRATION ================ 45995.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46298500 151.868 -117.5 111.41 -117.5 -194.409 56.4988 111.41 56.4988 -873.214 GPRESSURE: 46298500 94.2299 -224.961 57.1369 -68.849 -243.797 58.7269 182.962 130.918 -690.241 PRESSAVG: 46298500 94.4479 -0.675022 11.2491 -0.675022 -99.882 -43.5024 11.2491 -43.5024 15.8839 GPRESSAVG: 46298500 94.2356 -0.532565 10.622 -2.78417 -99.1062 -44.527 12.5825 -43.8065 16.1269 TIMING: 46298500 CPU: 45997, 0.00903862/step Wall: 45997, 0.00903861/step, 9.29345 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46298500 1864.5022 10288.6153 6861.4949 83.8179 -67905.2675 -620.8959 0.0000 0.0000 22208.2198 -27219.5132 313.8356 -49427.7330 -27042.3864 310.9330 -305.2512 -279.9360 311496.3306 3.4833 3.7521 PRESSURE: 46299000 509.476 107.386 -102.601 107.386 -46.8735 68.5564 -102.601 68.5564 165.544 GPRESSURE: 46299000 428.725 -46.5332 -13.3884 200.943 -129.153 79.8991 -181.188 186.67 357.086 PRESSAVG: 46299000 69.881 4.51264 -26.3353 4.51264 -115.209 -60.594 -26.3353 -60.594 4.37412 GPRESSAVG: 46299000 70.8709 2.93808 -27.7417 2.88427 -115.013 -61.0241 -25.8975 -61.6944 2.75873 TIMING: 46299000 CPU: 46001.5, 0.00897907/step Wall: 46001.5, 0.00897907/step, 9.23098 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46299000 1877.9252 10355.3235 6905.2333 80.0560 -68012.7367 -410.5537 0.0000 0.0000 22028.0879 -27176.6645 311.2900 -49204.7524 -27001.5582 311.3983 209.3821 218.8859 310635.4026 -13.6514 -13.7945 PRESSURE: 46299500 -303.352 257.853 82.7189 257.853 -889.727 131.209 82.7189 131.209 -122.281 GPRESSURE: 46299500 -301.819 281.541 -34.4181 175.928 -756.766 -12.9332 322.217 4.89078 -197.716 PRESSAVG: 46299500 62.1605 13.3933 -33.8286 13.3933 -60.183 5.95743 -33.8286 5.95743 21.1077 GPRESSAVG: 46299500 62.077 12.8636 -33.9612 14.8186 -60.6395 5.35116 -34.7337 5.56165 22.2731 TIMING: 46299500 CPU: 46006, 0.00896532/step Wall: 46006, 0.00896532/step, 9.2156 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46299500 1901.6430 10444.7837 6910.1606 81.5368 -67754.6085 -728.5285 0.0000 0.0000 21790.5800 -27354.4326 307.9337 -49145.0127 -27187.3608 310.1332 -438.4533 -418.7672 311055.1127 7.6951 7.9035 LDB: ============= START OF LOAD BALANCING ============== 46009.8 LDB: ============== END OF LOAD BALANCING =============== 46009.8 LDB: =============== DONE WITH MIGRATION ================ 46009.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46010.1 LDB: Largest compute 111 load 0.038661 is 12.9% of average load 0.300786 LDB: Average compute 0.011329 is 3.8% of average load 0.300786 LDB: TIME 46010.1 LOAD: AVG 0.300786 MAX 0.321556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46010.1 LOAD: AVG 0.300786 MAX 0.321556 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46010.1 LOAD: AVG 0.300786 MAX 0.318532 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46010.1 LDB: =============== DONE WITH MIGRATION ================ 46010.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46300000 WRITING COORDINATES TO RESTART FILE AT STEP 46300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46300000 748.976 -510.851 531.537 -510.851 406.449 -47.9417 531.537 -47.9417 -59.911 GPRESSURE: 46300000 638.492 -313.727 528.398 -565.353 510.002 33.7142 415.844 -74.9183 18.0985 PRESSAVG: 46300000 3.70002 -4.43899 -10.0538 -4.43899 -36.0189 -37.746 -10.0538 -37.746 -19.1867 GPRESSAVG: 46300000 3.85044 -5.78721 -10.596 -3.14811 -37.6005 -36.5142 -10.0199 -39.7251 -18.9624 TIMING: 46300000 CPU: 46010.5, 0.00901262/step Wall: 46010.5, 0.00901262/step, 9.26297 hours remaining, 3762.855469 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: 46300000 1848.3095 10207.6270 6925.1413 94.5234 -67972.2123 -478.7396 0.0000 0.0000 21946.3457 -27429.0050 310.1349 -49375.3507 -27243.2482 309.7152 365.1713 388.8640 310613.9598 -17.1685 -17.5708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46300000 PRESSURE: 46300500 -162.33 -194.586 325.165 -194.586 -142.681 90.0573 325.165 90.0573 -229.903 GPRESSURE: 46300500 -94.8284 100.388 331.111 -91.9608 12.9308 -13.2901 178.638 70.9689 -334.706 PRESSAVG: 46300500 -5.36901 89.8294 47.2718 89.8294 17.3597 26.6484 47.2718 26.6484 -30.2401 GPRESSAVG: 46300500 -5.67572 89.1212 48.9397 87.4701 16.6206 27.5653 48.9883 26.6906 -29.1156 TIMING: 46300500 CPU: 46015, 0.00890765/step Wall: 46015, 0.00890765/step, 9.15385 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46300500 1878.0823 10262.8208 6871.3888 75.1964 -67465.7552 -837.6258 0.0000 0.0000 22128.9196 -27086.9730 312.7149 -49215.8926 -26907.6390 310.2937 -178.3046 -138.8678 309996.2964 -6.0831 -6.0569 PRESSURE: 46301000 654.291 63.9273 7.6373 63.9273 236.746 55.0157 7.6373 55.0157 -78.2949 GPRESSURE: 46301000 662.062 114.086 185.984 3.55212 438.492 99.4237 -40.8338 290.892 -236.622 PRESSAVG: 46301000 -3.25835 32.8545 23.2868 32.8545 -5.58425 -34.964 23.2868 -34.964 6.52933 GPRESSAVG: 46301000 -2.51984 32.786 24.9842 34.0641 -4.75829 -34.9461 22.2147 -35.5532 5.99171 TIMING: 46301000 CPU: 46019.4, 0.00893283/step Wall: 46019.4, 0.00893283/step, 9.17849 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46301000 1886.0424 10411.8799 6858.2513 84.8130 -67830.9993 -419.5516 0.0000 0.0000 22012.9483 -26996.6159 311.0761 -49009.5643 -26822.9360 311.5843 270.9141 287.9775 311858.9028 -0.7711 -0.4288 LDB: ============= START OF LOAD BALANCING ============== 46024 LDB: ============== END OF LOAD BALANCING =============== 46024 LDB: =============== DONE WITH MIGRATION ================ 46024.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46024.4 LDB: Largest compute 280 load 0.038466 is 12.8% of average load 0.299951 LDB: Average compute 0.011318 is 3.8% of average load 0.299951 LDB: TIME 46024.4 LOAD: AVG 0.299951 MAX 0.320023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46024.4 LOAD: AVG 0.299951 MAX 0.320023 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46024.4 LOAD: AVG 0.299951 MAX 0.317371 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46024.4 LDB: =============== DONE WITH MIGRATION ================ 46024.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46301500 114.018 233.356 -155.157 233.356 413.595 -102.888 -155.157 -102.888 -153.315 GPRESSURE: 46301500 5.73739 218.252 -142.785 75.1537 434.833 -30.7912 -251.163 -3.93263 -5.94784 PRESSAVG: 46301500 48.7029 -23.1945 29.9934 -23.1945 -17.1889 66.6131 29.9934 66.6131 -0.976502 GPRESSAVG: 46301500 49.2651 -22.8936 27.7166 -23.7842 -17.4017 66.5671 28.6117 66.5989 -0.666538 TIMING: 46301500 CPU: 46023.9, 0.00892226/step Wall: 46023.9, 0.00892226/step, 9.16638 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46301500 1870.5962 10470.4940 6841.1127 97.7368 -67752.8591 -546.8092 0.0000 0.0000 21883.9926 -27135.7360 309.2537 -49019.7286 -26956.3965 309.8510 124.7660 144.8743 312491.7016 10.1792 10.3989 PRESSURE: 46302000 -781.273 -276.423 -126.941 -276.423 -771.328 476.404 -126.941 476.404 -1256.63 GPRESSURE: 46302000 -830.826 -397.802 -52.1677 -286.426 -680.417 510.08 -245.045 644.499 -1268.87 PRESSAVG: 46302000 -16.9174 -26.7516 -9.40615 -26.7516 -10.3167 68.8795 -9.40615 68.8795 -10.0144 GPRESSAVG: 46302000 -17.0629 -25.6851 -10.0543 -27.0812 -11.0914 67.467 -7.71819 68.0952 -9.44749 TIMING: 46302000 CPU: 46028.4, 0.00895131/step Wall: 46028.4, 0.00895131/step, 9.19498 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46302000 1877.1681 10279.7482 6880.7134 80.9451 -67640.8210 -698.3101 0.0000 0.0000 21593.9033 -27626.6530 305.1544 -49220.5563 -27455.7148 308.6352 -936.4108 -926.7040 312497.5784 -12.4162 -12.5339 PRESSURE: 46302500 -378.209 -119.273 -84.4041 -119.273 27.6247 150.317 -84.4041 150.317 -304.958 GPRESSURE: 46302500 -269.786 -102.773 -105.386 -135.529 -93.6247 139.393 6.29316 321.016 -254.987 PRESSAVG: 46302500 50.3039 22.3127 21.4651 22.3127 -66.7406 49.0308 21.4651 49.0308 -9.09846 GPRESSAVG: 46302500 51.0167 23.154 21.4296 23.6018 -67.1348 48.6484 20.0801 47.5038 -8.70909 TIMING: 46302500 CPU: 46032.9, 0.008961/step Wall: 46032.9, 0.00896099/step, 9.20369 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46302500 1842.4292 10354.9374 6875.2225 76.0763 -67714.0528 -650.7928 0.0000 0.0000 21767.6848 -27448.4955 307.6101 -49216.1802 -27279.4894 307.8005 -218.5139 -206.1327 310605.4025 -8.5117 -8.2757 LDB: ============= START OF LOAD BALANCING ============== 46038.4 LDB: ============== END OF LOAD BALANCING =============== 46038.4 LDB: =============== DONE WITH MIGRATION ================ 46038.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46038.7 LDB: Largest compute 108 load 0.037434 is 12.4% of average load 0.300733 LDB: Average compute 0.011338 is 3.8% of average load 0.300733 LDB: TIME 46038.7 LOAD: AVG 0.300733 MAX 0.321385 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46038.7 LOAD: AVG 0.300733 MAX 0.321385 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46038.7 LOAD: AVG 0.300733 MAX 0.317413 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46038.7 LDB: =============== DONE WITH MIGRATION ================ 46038.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46303000 488.315 -219.104 -302.389 -219.104 -156.279 240.652 -302.389 240.652 170.05 GPRESSURE: 46303000 542.431 -167.004 -389.319 -186.156 -221.596 336.717 -259.701 -25.5761 220.567 PRESSAVG: 46303000 39.488 -85.2074 16.6574 -85.2074 -66.941 2.61207 16.6574 2.61207 34.1159 GPRESSAVG: 46303000 38.6578 -85.9595 16.8485 -88.2578 -67.3613 4.50611 17.5653 1.93988 36.0171 TIMING: 46303000 CPU: 46037.3, 0.00893709/step Wall: 46037.3, 0.00893709/step, 9.1779 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46303000 1844.5214 10252.1816 6889.6931 76.5219 -67909.1985 -474.5022 0.0000 0.0000 21790.4476 -27530.3351 307.9318 -49320.7827 -27349.1906 309.7247 167.3620 180.4673 312003.9162 2.2210 2.4379 PRESSURE: 46303500 63.1832 -186.684 -276.615 -186.684 -160.571 -71.9036 -276.615 -71.9036 -477.301 GPRESSURE: 46303500 242.139 -186.927 -134.026 -281.249 -215.139 -197.839 -80.8098 42.4633 -507.522 PRESSAVG: 46303500 77.534 -59.3369 18.5587 -59.3369 -78.8278 36.6793 18.5587 36.6793 12.0519 GPRESSAVG: 46303500 77.3351 -59.9828 18.2172 -59.8644 -79.6852 38.1449 18.602 35.334 12.8341 TIMING: 46303500 CPU: 46041.8, 0.00894186/step Wall: 46041.8, 0.00894186/step, 9.18155 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46303500 1820.8786 10232.3655 6870.0316 88.9965 -67640.9386 -701.4688 0.0000 0.0000 22006.5977 -27323.5376 310.9863 -49330.1353 -27145.8570 309.0969 -191.5629 -160.1740 311732.0790 3.5861 3.4946 PRESSURE: 46304000 319.539 -301.047 12.1056 -301.047 -581.204 -89.0617 12.1056 -89.0617 -65.5512 GPRESSURE: 46304000 401.455 -127.389 69.2275 -317.283 -577.646 -21.2939 26.2396 -128.586 -130.557 PRESSAVG: 46304000 103.86 -32.6265 -52.9107 -32.6265 24.5537 -33.1568 -52.9107 -33.1568 -29.7737 GPRESSAVG: 46304000 103.246 -31.2978 -52.5819 -31.6361 24.6826 -32.0305 -53.4491 -32.321 -28.0893 TIMING: 46304000 CPU: 46046.3, 0.00891903/step Wall: 46046.3, 0.00891903/step, 9.15687 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46304000 1843.5090 10448.6745 6949.4256 86.8665 -67877.8054 -504.9673 0.0000 0.0000 21927.8897 -27126.4074 309.8741 -49054.2971 -26951.5167 310.2420 -109.0721 -102.2495 311641.0947 32.8802 33.2797 PRESSURE: 46304500 647.036 -290.518 5.8752 -290.518 8.25869 276.605 5.8752 276.605 278.395 GPRESSURE: 46304500 519.895 -400.024 -58.6559 -402.765 87.4994 253.2 56.4288 181.751 354.802 PRESSAVG: 46304500 -26.6275 -80.2378 35.6824 -80.2378 4.21408 1.10469 35.6824 1.10469 2.18587 GPRESSAVG: 46304500 -27.2526 -82.2246 35.7625 -81.5459 2.45638 0.406392 36.51 -0.104028 4.17537 TIMING: 46304500 CPU: 46050.7, 0.00883351/step Wall: 46050.7, 0.00883351/step, 9.06785 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46304500 1851.0967 10391.1195 6914.0051 76.0697 -67810.0882 -552.3770 0.0000 0.0000 22077.7584 -27052.4159 311.9920 -49130.1743 -26880.7936 311.9331 311.2299 320.7323 311407.5304 -6.7425 -6.8736 LDB: ============= START OF LOAD BALANCING ============== 46052.6 LDB: ============== END OF LOAD BALANCING =============== 46052.6 LDB: =============== DONE WITH MIGRATION ================ 46052.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46053 LDB: Largest compute 111 load 0.040015 is 13.3% of average load 0.300733 LDB: Average compute 0.011343 is 3.8% of average load 0.300733 LDB: TIME 46053 LOAD: AVG 0.300733 MAX 0.323297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46053 LOAD: AVG 0.300733 MAX 0.323297 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46053 LOAD: AVG 0.300733 MAX 0.318664 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46053 LDB: =============== DONE WITH MIGRATION ================ 46053 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46305000 WRITING COORDINATES TO RESTART FILE AT STEP 46305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46305000 -253.654 -189.128 -66.7106 -189.128 202.505 408.835 -66.7106 408.835 438.597 GPRESSURE: 46305000 -337.833 -247.961 -10.5862 -85.7884 347.386 457.433 -72.4047 409.095 435.155 PRESSAVG: 46305000 13.5267 -107.271 -5.55324 -107.271 27.6824 -66.2345 -5.55324 -66.2345 -0.969528 GPRESSAVG: 46305000 13.5989 -106.235 -4.54844 -106.654 27.1163 -66.066 -6.83278 -64.7787 -3.20982 TIMING: 46305000 CPU: 46055.1, 0.00893037/step Wall: 46055.1, 0.00893037/step, 9.16603 hours remaining, 3762.855469 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: 46305000 1830.9401 10377.9322 6905.9612 91.5034 -67640.7780 -619.3479 0.0000 0.0000 21859.4661 -27194.3229 308.9072 -49053.7891 -27019.0333 310.7649 129.1493 148.2362 312316.2992 13.4132 12.5018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46305000 WRITING VELOCITIES TO RESTART FILE AT STEP 46305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46305500 436.38 321.294 -178.585 321.294 307.402 241.494 -178.585 241.494 -719.537 GPRESSURE: 46305500 439.094 161.676 -235.237 434.402 266.524 309.035 -361.727 189.269 -618.285 PRESSAVG: 46305500 -29.2118 -19.1777 -21.1607 -19.1777 16.3299 -43.3125 -21.1607 -43.3125 7.23581 GPRESSAVG: 46305500 -29.54 -19.7629 -21.237 -18.6541 17.6463 -42.3559 -22.746 -43.7743 7.01938 TIMING: 46305500 CPU: 46059.7, 0.00909272/step Wall: 46059.7, 0.00909272/step, 9.3314 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46305500 1882.4528 10382.8642 6898.8795 83.2007 -67938.3018 -539.1021 0.0000 0.0000 22036.3898 -27193.6170 311.4074 -49230.0068 -27002.1236 310.5137 8.0814 29.1110 310953.8706 -1.8820 -1.6247 PRESSURE: 46306000 106.465 -156.458 311.957 -156.458 29.3951 -141.935 311.957 -141.935 -117.273 GPRESSURE: 46306000 108.338 -93.4931 308.31 -151.288 8.3239 -179.688 223.618 -96.6215 -89.5387 PRESSAVG: 46306000 -4.26137 -66.63 13.2472 -66.63 -20.7743 -10.6674 13.2472 -10.6674 -10.2531 GPRESSAVG: 46306000 -4.29251 -64.2995 13.7772 -67.5954 -21.6772 -9.89175 12.3114 -9.44102 -10.6991 TIMING: 46306000 CPU: 46064.2, 0.00893509/step Wall: 46064.2, 0.00893509/step, 9.1684 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46306000 1812.4185 10326.4322 6890.5340 79.2335 -67967.8079 -550.5219 0.0000 0.0000 22158.7533 -27250.9583 313.1365 -49409.7116 -27068.7041 311.0203 6.1956 9.0411 311933.9506 -11.7629 -12.2229 LDB: ============= START OF LOAD BALANCING ============== 46067 LDB: ============== END OF LOAD BALANCING =============== 46067 LDB: =============== DONE WITH MIGRATION ================ 46067 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46067.3 LDB: Largest compute 108 load 0.039188 is 13.0% of average load 0.302019 LDB: Average compute 0.011373 is 3.8% of average load 0.302019 LDB: TIME 46067.4 LOAD: AVG 0.302019 MAX 0.332416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46067.4 LOAD: AVG 0.302019 MAX 0.332416 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46067.4 LOAD: AVG 0.302019 MAX 0.320016 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46067.4 LDB: =============== DONE WITH MIGRATION ================ 46067.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46306500 554.233 82.5015 308.186 82.5015 -51.2263 160.112 308.186 160.112 250.742 GPRESSURE: 46306500 366.157 100.253 363.268 172.135 126.398 209.088 193.54 86.6816 221.425 PRESSAVG: 46306500 56.7112 -57.6401 4.31337 -57.6401 -15.2435 -98.5575 4.31337 -98.5575 23.2948 GPRESSAVG: 46306500 54.6265 -57.3393 5.79111 -57.0849 -14.4646 -101.456 5.47233 -99.0618 21.5889 TIMING: 46306500 CPU: 46068.6, 0.00894583/step Wall: 46068.6, 0.00894583/step, 9.17817 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46306500 1808.4797 10377.9793 6912.3960 88.3370 -68162.2878 -626.8471 0.0000 0.0000 21813.8898 -27788.0532 308.2631 -49601.9430 -27617.0577 308.3136 251.2495 237.9933 309999.4346 21.5875 20.5836 PRESSURE: 46307000 -364.65 532.065 6.467 532.065 -597.2 -338.755 6.467 -338.755 -615.53 GPRESSURE: 46307000 -195.837 507.941 1.86377 482.484 -697.233 -215.047 109.535 -145.823 -584.191 PRESSAVG: 46307000 6.01423 -16.9936 -29.7545 -16.9936 17.302 -12.4345 -29.7545 -12.4345 4.58955 GPRESSAVG: 46307000 6.75976 -15.3904 -28.5158 -16.8892 15.8754 -11.8704 -28.3226 -10.6438 5.83176 TIMING: 46307000 CPU: 46073.1, 0.00893925/step Wall: 46073.1, 0.00893925/step, 9.17018 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46307000 1903.1258 10272.6002 6904.5245 89.7926 -67827.5249 -614.3893 0.0000 0.0000 21890.9843 -27380.8867 309.3526 -49271.8711 -27206.3980 308.8886 -525.7936 -492.4201 312401.4644 9.3019 9.4890 PRESSURE: 46307500 -127.661 -138.175 -97.762 -138.175 -233.047 -132.102 -97.762 -132.102 -565.996 GPRESSURE: 46307500 -216.834 -239.358 148.24 -80.3235 -257.809 -54.8196 -208.844 175.069 -361.365 PRESSAVG: 46307500 -55.5958 3.97887 -30.3406 3.97887 24.4152 -2.39437 -30.3406 -2.39437 -29.8594 GPRESSAVG: 46307500 -55.7591 3.57912 -31.3178 2.87458 24.3312 -1.53192 -31.2438 -4.44926 -29.911 TIMING: 46307500 CPU: 46077.6, 0.00894611/step Wall: 46077.6, 0.00894611/step, 9.17598 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46307500 1912.4083 10189.1434 6935.2146 89.8286 -67788.9817 -662.4639 0.0000 0.0000 21836.0141 -27488.8366 308.5757 -49324.8506 -27321.0209 309.0251 -308.9012 -278.6691 311197.1313 -20.3467 -20.4463 LDB: ============= START OF LOAD BALANCING ============== 46081.3 LDB: ============== END OF LOAD BALANCING =============== 46081.3 LDB: =============== DONE WITH MIGRATION ================ 46081.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46081.7 LDB: Largest compute 280 load 0.040432 is 13.4% of average load 0.301516 LDB: Average compute 0.011385 is 3.8% of average load 0.301516 LDB: TIME 46081.7 LOAD: AVG 0.301516 MAX 0.329584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46081.7 LOAD: AVG 0.301516 MAX 0.329584 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46081.7 LOAD: AVG 0.301516 MAX 0.319508 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46081.7 LDB: =============== DONE WITH MIGRATION ================ 46081.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46308000 315.043 303.126 16.7661 303.126 62.1104 -93.4362 16.7661 -93.4362 90.4634 GPRESSURE: 46308000 211.293 245.129 -13.2983 270.658 164.42 -72.476 -92.1387 -166.25 182.018 PRESSAVG: 46308000 45.6878 7.72787 17.5537 7.72787 -26.9018 -28.389 17.5537 -28.389 -26.6224 GPRESSAVG: 46308000 44.6305 8.46152 18.1455 8.98481 -27.1244 -30.146 18.6384 -28.2557 -26.5304 TIMING: 46308000 CPU: 46082.1, 0.00896409/step Wall: 46082.1, 0.00896409/step, 9.19317 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46308000 1902.3899 10288.6576 6904.6694 81.9451 -67541.1662 -644.0783 0.0000 0.0000 21747.3903 -27260.1922 307.3234 -49007.5826 -27097.8733 309.3080 155.8722 185.9104 311404.5575 -2.6121 -3.0081 PRESSURE: 46308500 572.902 35.6289 377.365 35.6289 -73.0098 242.179 377.365 242.179 -279.786 GPRESSURE: 46308500 443.169 -0.152477 395.169 265.165 60.787 407.104 187.901 237.183 -201.804 PRESSAVG: 46308500 32.3057 52.039 103.511 52.039 24.403 -17.0123 103.511 -17.0123 15.1171 GPRESSAVG: 46308500 33.3165 53.2764 102.797 53.0444 24.0366 -16.8268 102.41 -16.614 13.7567 TIMING: 46308500 CPU: 46086.5, 0.00889366/step Wall: 46086.5, 0.00889366/step, 9.1197 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46308500 1860.3005 10442.5370 6815.3501 81.6546 -68069.4690 -520.5647 0.0000 0.0000 21889.2646 -27500.9269 309.3283 -49390.1915 -27332.9484 310.6063 73.3687 100.7174 309390.0482 23.9419 23.7033 PRESSURE: 46309000 -167.497 296.661 91.3266 296.661 30.9129 -2.47754 91.3266 -2.47754 671.884 GPRESSURE: 46309000 -197.604 379.771 24.2337 184.209 206.457 -11.4055 30.1129 -28.6077 632.887 PRESSAVG: 46309000 60.2013 50.0781 7.78653 50.0781 52.2399 16.4011 7.78653 16.4011 19.8106 GPRESSAVG: 46309000 58.682 48.6255 10.2925 52.9026 52.1714 16.1163 4.82965 19.5899 18.6874 TIMING: 46309000 CPU: 46091, 0.00897424/step Wall: 46091, 0.00897424/step, 9.20108 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46309000 1897.4188 10414.0934 6925.7753 83.2781 -67907.0993 -502.5519 0.0000 0.0000 22088.7449 -27000.3407 312.1472 -49089.0856 -26824.7871 311.0153 178.4333 213.9134 310653.1501 44.0839 43.1802 LDB: ============= START OF LOAD BALANCING ============== 46095.6 LDB: ============== END OF LOAD BALANCING =============== 46095.6 LDB: =============== DONE WITH MIGRATION ================ 46095.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46096 LDB: Largest compute 2530 load 0.038501 is 12.8% of average load 0.301819 LDB: Average compute 0.011383 is 3.8% of average load 0.301819 LDB: TIME 46096 LOAD: AVG 0.301819 MAX 0.32678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46096 LOAD: AVG 0.301819 MAX 0.32678 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46096 LOAD: AVG 0.301819 MAX 0.31958 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46096 LDB: =============== DONE WITH MIGRATION ================ 46096 Info: useSync: 1 useProxySync: 0 PRESSURE: 46309500 -271.366 -231.807 169.067 -231.807 -959.216 -102.058 169.067 -102.058 -361.733 GPRESSURE: 46309500 -235.695 -118.737 144.279 -313.612 -817.502 -214.86 300.26 -182.969 -447.414 PRESSAVG: 46309500 -19.3036 23.2979 65.617 23.2979 18.4482 -22.8606 65.617 -22.8606 9.73687 GPRESSAVG: 46309500 -18.1023 22.41 66.0045 20.364 17.5652 -21.4027 67.9613 -22.9646 9.94623 TIMING: 46309500 CPU: 46095.5, 0.00896975/step Wall: 46095.5, 0.00896975/step, 9.19524 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46309500 1899.9234 10284.9981 6887.8473 94.0177 -67845.0112 -826.9278 0.0000 0.0000 21987.6228 -27517.5298 310.7182 -49505.1526 -27342.9466 311.0539 -530.7715 -500.2036 310868.9059 2.9605 3.1364 PRESSURE: 46310000 -12.0274 -90.665 -239.016 -90.665 -847.815 316.329 -239.016 316.329 21.606 GPRESSURE: 46310000 -44.0768 12.3554 -213.554 -101.183 -754.695 282.885 -213.123 219.959 21.8522 PRESSAVG: 46310000 31.3969 42.1125 19.8611 42.1125 -72.6398 45.5841 19.8611 45.5841 -45.2944 GPRESSAVG: 46310000 32.9808 40.3239 20.5156 38.6853 -74.5628 44.7683 18.0102 45.041 -43.7089 TIMING: 46310000 CPU: 46099.9, 0.00888423/step Wall: 46099.9, 0.00888423/step, 9.10634 hours remaining, 3762.855469 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: 46310000 1827.6536 10336.4858 6819.2466 79.1779 -67537.9283 -807.9068 0.0000 0.0000 21843.3933 -27439.8779 308.6800 -49283.2712 -27279.6082 308.4101 -279.4122 -258.9731 311059.8067 -28.8458 -28.4303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46310000 WRITING COORDINATES TO DCD FILE AT STEP 46310000 WRITING COORDINATES TO RESTART FILE AT STEP 46310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46310500 475.191 144.129 -57.7079 144.129 151.569 139.419 -57.7079 139.419 335.848 GPRESSURE: 46310500 576.893 275.537 -66.0285 143.093 168.29 196.105 87.381 381.985 241.714 PRESSAVG: 46310500 -12.1112 33.5899 -28.088 33.5899 22.3916 -10.7482 -28.088 -10.7482 -11.0754 GPRESSAVG: 46310500 -12.8255 34.3375 -31.2411 32.161 23.2869 -9.12649 -27.9454 -9.89771 -10.5543 TIMING: 46310500 CPU: 46104.4, 0.00889676/step Wall: 46104.4, 0.00889676/step, 9.11794 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46310500 1873.7442 10385.5666 6845.6250 81.8368 -67681.0828 -556.1055 0.0000 0.0000 21715.1644 -27335.2513 306.8680 -49050.4157 -27170.7889 308.9516 320.8695 328.9655 310065.0196 -0.2650 -0.0310 LDB: ============= START OF LOAD BALANCING ============== 46109.9 LDB: ============== END OF LOAD BALANCING =============== 46109.9 LDB: =============== DONE WITH MIGRATION ================ 46109.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46110.2 LDB: Largest compute 280 load 0.038231 is 12.7% of average load 0.302013 LDB: Average compute 0.011399 is 3.8% of average load 0.302013 LDB: TIME 46110.2 LOAD: AVG 0.302013 MAX 0.324878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46110.2 LOAD: AVG 0.302013 MAX 0.324878 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46110.2 LOAD: AVG 0.302013 MAX 0.319762 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46110.2 LDB: =============== DONE WITH MIGRATION ================ 46110.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46311000 162.415 274.755 199.903 274.755 612.64 -114.548 199.903 -114.548 -98.8059 GPRESSURE: 46311000 185.32 207.498 86.9656 218.629 693.075 29.0653 27.3406 23.5867 -92.1865 PRESSAVG: 46311000 -43.3071 59.669 -17.4678 59.669 35.8127 -0.791494 -17.4678 -0.791494 -14.4975 GPRESSAVG: 46311000 -43.196 59.6179 -16.2226 59.5886 34.8602 -3.43048 -17.2235 -2.052 -15.4719 TIMING: 46311000 CPU: 46108.8, 0.00896531/step Wall: 46108.8, 0.00896531/step, 9.18695 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46311000 1829.7991 10216.2114 6821.2571 89.5994 -67991.5171 -480.9941 0.0000 0.0000 21903.9133 -27611.7308 309.5353 -49515.6441 -27441.9191 309.9458 225.4166 262.0695 310191.6261 -7.3306 -7.9359 PRESSURE: 46311500 -435.018 -241.429 196.878 -241.429 -179.052 -206.972 196.878 -206.972 -350.679 GPRESSURE: 46311500 -231.43 -222.785 211.084 -166.572 -233.735 -76.5246 81.9816 -358.881 -408.113 PRESSAVG: 46311500 26.5345 27.8071 5.38068 27.8071 8.37723 -42.3526 5.38068 -42.3526 -26.1828 GPRESSAVG: 46311500 25.9394 27.5594 5.08772 26.9367 8.79175 -41.0974 6.30559 -41.9114 -26.6156 TIMING: 46311500 CPU: 46113.3, 0.00889437/step Wall: 46113.3, 0.00889437/step, 9.11302 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46311500 1912.1022 10217.9476 6838.0231 80.9291 -67488.4603 -734.6680 0.0000 0.0000 21900.6246 -27273.5017 309.4888 -49174.1263 -27102.9028 308.1957 -321.5829 -291.0925 311371.4756 2.9097 2.7052 PRESSURE: 46312000 -90.5368 301.712 -15.6474 301.712 192.062 -79.4173 -15.6474 -79.4173 360.239 GPRESSURE: 46312000 -147.01 206.61 -16.8491 218.814 348.437 139.164 20.4365 -108.981 316.641 PRESSAVG: 46312000 20.3908 1.8755 35.9161 1.8755 -34.2806 -20.5599 35.9161 -20.5599 -32.3902 GPRESSAVG: 46312000 20.3344 3.79099 34.5544 2.63709 -34.0258 -22.012 35.2921 -20.143 -31.0796 TIMING: 46312000 CPU: 46117.7, 0.00889124/step Wall: 46117.7, 0.00889124/step, 9.10858 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46312000 1831.9746 10233.7184 6837.8678 86.4602 -67278.3410 -688.8838 0.0000 0.0000 21779.8678 -27197.3360 307.7823 -48977.2037 -27019.6326 310.3393 153.9213 172.6892 312281.9726 -15.4267 -14.9237 PRESSURE: 46312500 -179.395 -17.7468 149.879 -17.7468 -352.13 -363.651 149.879 -363.651 -415.637 GPRESSURE: 46312500 -161.523 -18.9642 224.213 19.3067 -285.095 -385.019 254.631 -361.469 -372.277 PRESSAVG: 46312500 7.95361 -58.7598 20.6796 -58.7598 -9.37332 -24.09 20.6796 -24.09 -18.3415 GPRESSAVG: 46312500 7.54435 -60.2438 21.8251 -60.9135 -9.65987 -23.3354 20.9794 -24.3877 -18.6116 TIMING: 46312500 CPU: 46122.1, 0.00880776/step Wall: 46122.1, 0.00880776/step, 9.02183 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46312500 1860.7444 10333.0132 6841.1407 79.4361 -67843.2485 -612.7740 0.0000 0.0000 21994.8667 -27346.8214 310.8206 -49341.6880 -27179.7279 308.7219 -315.7207 -272.9650 311614.3350 -6.5871 -6.9090 LDB: ============= START OF LOAD BALANCING ============== 46124.1 LDB: ============== END OF LOAD BALANCING =============== 46124.1 LDB: =============== DONE WITH MIGRATION ================ 46124.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46124.4 LDB: Largest compute 280 load 0.040601 is 13.5% of average load 0.300804 LDB: Average compute 0.011357 is 3.8% of average load 0.300804 LDB: TIME 46124.4 LOAD: AVG 0.300804 MAX 0.326251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46124.4 LOAD: AVG 0.300804 MAX 0.326251 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46124.4 LOAD: AVG 0.300804 MAX 0.318049 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46124.4 LDB: =============== DONE WITH MIGRATION ================ 46124.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46313000 -163.841 -115.665 217.989 -115.665 -223.948 -84.2394 217.989 -84.2394 -48.4255 GPRESSURE: 46313000 -67.7006 -89.8582 328.386 -192.345 -220.276 -147.329 170.942 207.205 -82.7857 PRESSAVG: 46313000 -7.38197 23.2577 -31.6437 23.2577 -8.18839 -49.0883 -31.6437 -49.0883 7.24891 GPRESSAVG: 46313000 -6.75655 23.1465 -32.2037 23.4597 -8.41547 -50.6136 -31.2154 -48.9629 6.33894 TIMING: 46313000 CPU: 46126.6, 0.00890793/step Wall: 46126.6, 0.00890793/step, 9.12321 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46313000 1887.0257 10251.1166 6883.1631 82.5918 -67703.3936 -665.2644 0.0000 0.0000 22001.7555 -27263.0054 310.9179 -49264.7608 -27082.1349 310.6217 -145.4051 -123.5874 311896.9000 -2.7738 -2.9444 PRESSURE: 46313500 17.008 -251.414 -18.1864 -251.414 326.056 233.821 -18.1864 233.821 -8.90531 GPRESSURE: 46313500 98.9184 -162.35 -127.852 -352.614 135.507 77.1161 -48.4676 208.834 132.129 PRESSAVG: 46313500 13.5905 29.4832 40.5158 29.4832 -78.7842 -4.86152 40.5159 -4.86152 30.7658 GPRESSAVG: 46313500 16.7104 30.337 41.3709 29.0344 -79.6843 -4.63112 42.0291 -5.42912 30.5813 TIMING: 46313500 CPU: 46131.1, 0.00892021/step Wall: 46131.1, 0.00892021/step, 9.13454 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46313500 1927.1193 10287.6738 6851.0879 73.9232 -67716.5755 -628.1278 0.0000 0.0000 21999.2516 -27205.6475 310.8825 -49204.8991 -27043.9573 310.1215 111.3863 122.1847 310725.0922 -11.4760 -10.7975 PRESSURE: 46314000 -342.031 -31.7438 219.894 -31.7438 171.431 81.8724 219.894 81.8724 624.529 GPRESSURE: 46314000 -227.411 -75.3733 307.5 -57.1705 98.4562 -63.3529 -21.6734 64.8829 653.235 PRESSAVG: 46314000 17.4979 -32.8064 -20.8183 -32.8064 -18.2105 -38.017 -20.8183 -38.017 13.9994 GPRESSAVG: 46314000 17.1383 -32.2123 -20.3883 -35.2173 -17.2068 -37.7429 -20.8734 -39.8682 14.0695 TIMING: 46314000 CPU: 46135.5, 0.00887819/step Wall: 46135.5, 0.00887819/step, 9.09028 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46314000 1907.1031 10208.7145 6854.3729 86.3606 -67591.6977 -739.2712 0.0000 0.0000 22077.2282 -27197.1897 311.9845 -49274.4178 -27024.1176 310.9761 151.3097 174.7600 311287.2399 4.4289 4.6670 LDB: ============= START OF LOAD BALANCING ============== 46138.3 LDB: ============== END OF LOAD BALANCING =============== 46138.3 LDB: =============== DONE WITH MIGRATION ================ 46138.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46138.7 LDB: Largest compute 280 load 0.038945 is 13.0% of average load 0.300662 LDB: Average compute 0.011346 is 3.8% of average load 0.300662 LDB: TIME 46138.7 LOAD: AVG 0.300662 MAX 0.32176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46138.7 LOAD: AVG 0.300662 MAX 0.32176 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46138.7 LOAD: AVG 0.300662 MAX 0.318316 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46138.7 LDB: =============== DONE WITH MIGRATION ================ 46138.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46314500 456.84 257.942 -162.436 257.942 323.654 -72.717 -162.436 -72.717 245.617 GPRESSURE: 46314500 440.449 281.491 -46.8732 180.844 521.017 81.043 -115.875 6.90464 157.423 PRESSAVG: 46314500 6.15159 -18.3433 -4.04763 -18.3433 10.1461 -21.2655 -4.04763 -21.2655 11.8715 GPRESSAVG: 46314500 5.13441 -19.2741 -3.32065 -18.0149 10.3569 -21.7885 -3.15851 -21.0854 14.7173 TIMING: 46314500 CPU: 46140, 0.0089169/step Wall: 46140, 0.0089169/step, 9.12867 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46314500 1847.0161 10336.9419 6861.2224 87.8173 -67830.5059 -442.2192 0.0000 0.0000 22024.5737 -27115.1537 311.2404 -49139.7274 -26929.0491 309.8748 342.0369 372.9626 311926.2442 9.3897 10.0696 WRITING COORDINATES TO DCD FILE AT STEP 46315000 WRITING COORDINATES TO RESTART FILE AT STEP 46315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46315000 787.265 -165.148 234.753 -165.148 15.3607 -177.979 234.753 -177.979 364.697 GPRESSURE: 46315000 750.841 -140.22 234.726 -396.682 222.935 -134.982 178.153 125.359 204.2 PRESSAVG: 46315000 -15.8889 32.1998 19.1548 32.1998 55.5013 11.441 19.1548 11.441 8.12076 GPRESSAVG: 46315000 -16.909 32.0897 17.8561 31.641 55.278 11.1 19.5489 12.3869 7.46727 TIMING: 46315000 CPU: 46144.4, 0.00892171/step Wall: 46144.4, 0.00892171/step, 9.13236 hours remaining, 3762.855469 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: 46315000 1917.6536 10411.2362 6826.5229 90.8429 -67663.9945 -679.5658 0.0000 0.0000 22068.4972 -27028.8076 311.8611 -49097.3048 -26863.7757 311.0097 389.1075 392.6587 311783.9785 15.9111 15.2788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46315000 PRESSURE: 46315500 54.0436 -93.5695 212.949 -93.5695 -33.1069 179.383 212.949 179.383 -163.766 GPRESSURE: 46315500 17.7667 72.2982 306.147 -26.0912 2.20649 97.7933 -32.5791 147.47 -33.6801 PRESSAVG: 46315500 -59.2901 39.4995 8.38563 39.4995 99.8228 43.6144 8.38563 43.6144 45.5942 GPRESSAVG: 46315500 -59.0892 37.0113 9.0077 39.1826 100.201 43.5048 7.69154 39.2809 44.3899 TIMING: 46315500 CPU: 46148.9, 0.00889245/step Wall: 46148.9, 0.00889245/step, 9.10117 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46315500 1863.8684 10348.9502 6891.0500 74.2873 -67830.9834 -660.3644 0.0000 0.0000 22158.0967 -27155.0952 313.1273 -49313.1919 -26985.4159 311.7956 -47.6098 -4.5690 311438.0682 28.7090 28.5005 LDB: ============= START OF LOAD BALANCING ============== 46152.6 LDB: ============== END OF LOAD BALANCING =============== 46152.6 LDB: =============== DONE WITH MIGRATION ================ 46152.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46153 LDB: Largest compute 280 load 0.039404 is 13.0% of average load 0.302400 LDB: Average compute 0.011410 is 3.8% of average load 0.302400 LDB: TIME 46153 LOAD: AVG 0.3024 MAX 0.335036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46153 LOAD: AVG 0.3024 MAX 0.335036 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46153 LOAD: AVG 0.3024 MAX 0.319642 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46153 LDB: =============== DONE WITH MIGRATION ================ 46153 Info: useSync: 1 useProxySync: 0 PRESSURE: 46316000 -270.837 -39.7923 -48.034 -39.7923 251.469 -243.522 -48.034 -243.522 -386.17 GPRESSURE: 46316000 -283.627 15.9781 -98.6848 -166.497 308.048 -238.397 -49.3323 11.2983 -343.667 PRESSAVG: 46316000 22.9652 -19.7765 -101.875 -19.7765 -14.9761 -43.5452 -101.875 -43.5452 18.0678 GPRESSAVG: 46316000 25.5253 -19.5603 -103.627 -18.9173 -14.6279 -45.1808 -100.309 -40.0371 18.8807 TIMING: 46316000 CPU: 46153.4, 0.00900226/step Wall: 46153.4, 0.00900226/step, 9.21231 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46316000 1810.1956 10334.0905 6895.0228 77.7867 -67452.4314 -868.9096 0.0000 0.0000 21841.4462 -27362.7992 308.6525 -49204.2454 -27185.5532 310.1321 -135.1795 -106.4150 311994.0598 8.6856 9.9260 PRESSURE: 46316500 -142.815 240.21 -259.09 240.21 -771.068 61.6214 -259.09 61.6214 151.268 GPRESSURE: 46316500 -40.2478 64.0804 -411.754 355.035 -621.118 -114.699 -108.153 -32.2649 -34.3787 PRESSAVG: 46316500 -57.2824 -10.3194 -51.5639 -10.3194 -4.55165 -50.0387 -51.5639 -50.0387 -6.45211 GPRESSAVG: 46316500 -58.6677 -11.2399 -51.8541 -10.1954 -5.03573 -49.964 -50.6476 -50.2969 -5.21548 TIMING: 46316500 CPU: 46157.8, 0.00894593/step Wall: 46157.8, 0.00894593/step, 9.15342 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46316500 1868.9331 10351.5006 6894.7363 87.2599 -68155.5509 -499.3551 0.0000 0.0000 21727.7816 -27724.6945 307.0463 -49452.4761 -27544.7693 308.8694 -254.2051 -231.9149 310161.5986 -22.7621 -22.9730 PRESSURE: 46317000 173.386 70.6807 1.25667 70.6807 1087.16 6.7886 1.25667 6.7886 189.378 GPRESSURE: 46317000 269.604 -26.263 121.782 -3.31273 996.655 54.7059 -125.351 2.20244 283.023 PRESSAVG: 46317000 -17.2003 11.3583 -22.3128 11.3583 -41.9065 -1.73795 -22.3128 -1.73795 -7.53693 GPRESSAVG: 46317000 -15.6688 11.0442 -20.9225 10.6615 -42.4387 -2.21531 -26.4803 -1.98714 -6.69029 TIMING: 46317000 CPU: 46162.3, 0.00888707/step Wall: 46162.3, 0.00888707/step, 9.09197 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46317000 1914.0609 10227.9281 6866.5401 76.0917 -68109.3678 -501.4602 0.0000 0.0000 21994.4742 -27531.7329 310.8150 -49526.2071 -27354.7827 308.0040 483.3063 516.4272 309196.2378 -22.2146 -21.5993 LDB: ============= START OF LOAD BALANCING ============== 46166.9 LDB: ============== END OF LOAD BALANCING =============== 46166.9 LDB: =============== DONE WITH MIGRATION ================ 46166.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46167.2 LDB: Largest compute 280 load 0.039639 is 13.1% of average load 0.302925 LDB: Average compute 0.011407 is 3.8% of average load 0.302925 LDB: TIME 46167.2 LOAD: AVG 0.302925 MAX 0.331991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46167.3 LOAD: AVG 0.302925 MAX 0.331991 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46167.3 LOAD: AVG 0.302925 MAX 0.320083 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46167.3 LDB: =============== DONE WITH MIGRATION ================ 46167.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46317500 357.817 261.124 -160.995 261.124 178.252 -52.7057 -160.995 -52.7057 901.573 GPRESSURE: 46317500 370.118 192.842 -77.6021 40.9322 480.37 -51.4963 -284.815 60.3173 703.487 PRESSAVG: 46317500 2.84144 7.43093 1.74627 7.43093 37.8559 61.0575 1.74627 61.0575 13.4626 GPRESSAVG: 46317500 4.68592 5.93228 0.716014 8.97806 37.6912 60.605 2.9769 59.9901 11.6354 TIMING: 46317500 CPU: 46166.7, 0.00891524/step Wall: 46166.7, 0.00891524/step, 9.11955 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46317500 1894.1180 10292.2186 6814.1119 80.6054 -67598.9781 -646.3209 0.0000 0.0000 22020.8892 -27143.3558 311.1883 -49164.2450 -26959.1886 309.8882 479.2140 517.9918 310319.4066 18.0533 18.0042 PRESSURE: 46318000 -367.647 267.919 153.103 267.919 245.507 109.752 153.103 109.752 321.488 GPRESSURE: 46318000 -331.259 117.187 -77.2128 342.646 209.214 -53.6198 147.696 166.324 405.341 PRESSAVG: 46318000 -51.0661 22.3173 -47.1921 22.3173 30.1696 -3.69667 -47.1921 -3.69667 24.535 GPRESSAVG: 46318000 -51.2777 23.5882 -48.8816 22.8151 30.853 -3.68084 -45.2393 -5.91262 27.1075 TIMING: 46318000 CPU: 46171.2, 0.00887104/step Wall: 46171.2, 0.00887104/step, 9.0731 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46318000 1882.2245 10361.6119 6844.8987 79.6050 -67773.7996 -532.7628 0.0000 0.0000 21972.5277 -27165.6946 310.5049 -49138.2223 -26991.5446 310.0953 66.4496 94.4320 311941.3213 1.2128 2.2276 PRESSURE: 46318500 -11.4635 -34.7481 -50.5668 -34.7481 -126.122 12.9292 -50.5668 12.9292 33.3127 GPRESSURE: 46318500 -174.903 -170.419 -234.698 93.3883 -24.8244 -105.042 142.61 -107.476 74.8417 PRESSAVG: 46318500 -56.3485 -30.0384 -23.0792 -30.0384 -15.0194 32.67 -23.0792 32.67 10.2608 GPRESSAVG: 46318500 -56.4131 -30.4119 -21.2868 -29.6864 -14.0996 31.4521 -22.7699 36.0193 10.156 TIMING: 46318500 CPU: 46175.6, 0.00889815/step Wall: 46175.6, 0.00889815/step, 9.09959 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46318500 1883.6114 10405.3942 6837.2595 80.9336 -67796.6588 -461.1049 0.0000 0.0000 21796.4367 -27254.1283 308.0165 -49050.5650 -27087.2035 310.7030 -34.7575 -41.6286 311196.7812 -20.3690 -20.1189 LDB: ============= START OF LOAD BALANCING ============== 46181.1 LDB: ============== END OF LOAD BALANCING =============== 46181.1 LDB: =============== DONE WITH MIGRATION ================ 46181.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46181.5 LDB: Largest compute 280 load 0.039898 is 13.3% of average load 0.300914 LDB: Average compute 0.011342 is 3.8% of average load 0.300914 LDB: TIME 46181.5 LOAD: AVG 0.300914 MAX 0.324849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46181.5 LOAD: AVG 0.300914 MAX 0.324849 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46181.5 LOAD: AVG 0.300914 MAX 0.317819 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46181.5 LDB: =============== DONE WITH MIGRATION ================ 46181.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46319000 110.488 -310.944 -266.546 -310.944 575.706 565.858 -266.546 565.858 18.1268 GPRESSURE: 46319000 209.43 -101.64 -250.296 -351.117 480.633 423.292 -195.664 607.628 27.7312 PRESSAVG: 46319000 -26.0556 1.73138 41.204 1.73138 56.4246 10.1967 41.204 10.1967 16.2347 GPRESSAVG: 46319000 -23.7316 3.39729 39.3603 -0.623467 56.8824 11.8028 41.3362 8.52167 15.1041 TIMING: 46319000 CPU: 46180.1, 0.00894051/step Wall: 46180.1, 0.0089405/step, 9.14167 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46319000 1821.6175 10324.7120 6778.5541 92.6930 -67799.2865 -457.2364 0.0000 0.0000 21691.3214 -27547.6249 306.5310 -49238.9463 -27374.3423 308.3712 234.7737 239.2648 311527.2363 15.5346 16.0850 PRESSURE: 46319500 -99.413 -213.386 -85.2198 -213.386 -131.767 -184.608 -85.2198 -184.608 -531.222 GPRESSURE: 46319500 5.0245 5.13895 -20.6036 -358.793 -210.832 -193.644 -202.635 -123.632 -500.472 PRESSAVG: 46319500 -36.5805 -56.5351 1.45858 -56.5351 32.0357 8.53854 1.45858 8.53854 18.5902 GPRESSAVG: 46319500 -38.3079 -57.401 0.408827 -57.6101 32.967 9.31446 1.78436 8.98388 18.4786 TIMING: 46319500 CPU: 46184.5, 0.00890595/step Wall: 46184.5, 0.00890595/step, 9.1051 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46319500 1876.4171 10327.0061 6836.5710 88.7873 -67867.6010 -548.9143 0.0000 0.0000 21947.3205 -27340.4133 310.1487 -49287.7338 -27168.9324 309.4850 -254.1338 -235.4266 312420.6517 4.6818 4.3792 WRITING COORDINATES TO DCD FILE AT STEP 46320000 WRITING COORDINATES TO RESTART FILE AT STEP 46320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46320000 -226.127 11.9651 -93.1006 11.9651 -94.7803 -304.843 -93.1006 -304.843 304.233 GPRESSURE: 46320000 -123.646 -74.4045 -154.264 -110.087 -282.229 -204.124 -90.4068 -542.411 374.266 PRESSAVG: 46320000 35.3141 -4.57483 2.68018 -4.57483 -3.35392 -25.6477 2.68018 -25.6477 24.3263 GPRESSAVG: 46320000 34.3351 -3.09317 3.26562 -2.59937 -4.516 -26.0203 2.11029 -25.9876 25.6178 TIMING: 46320000 CPU: 46189, 0.0089173/step Wall: 46189, 0.0089173/step, 9.11546 hours remaining, 3762.855469 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: 46320000 1840.5482 10448.6263 6841.8069 86.3901 -67561.9184 -690.6103 0.0000 0.0000 21785.1037 -27250.0536 307.8563 -49035.1573 -27080.4529 310.0878 -5.5582 -10.5363 310715.1382 18.7621 18.4790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46320000 PRESSURE: 46320500 -286.501 -52.2212 -20.3296 -52.2212 -211.784 -143.7 -20.3296 -143.7 -34.7702 GPRESSURE: 46320500 -264.88 -130.371 -151.317 -99.7555 -165.147 -232.734 73.0918 -21.7057 -9.88055 PRESSAVG: 46320500 17.1537 -44.7378 -13.2415 -44.7378 -15.2728 18.0675 -13.2415 18.0675 2.66013 GPRESSAVG: 46320500 17.6335 -42.4589 -12.6284 -47.1687 -15.8898 19.7451 -12.8088 18.7064 3.45415 TIMING: 46320500 CPU: 46193.5, 0.00894862/step Wall: 46193.5, 0.00894862/step, 9.14623 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46320500 1858.0605 10448.8900 6855.6623 90.0163 -67681.5339 -609.2520 0.0000 0.0000 21939.5325 -27098.6243 310.0386 -49038.1568 -26931.1063 311.0675 -177.6850 -146.6358 311966.1350 1.5137 1.7326 LDB: ============= START OF LOAD BALANCING ============== 46195.4 LDB: ============== END OF LOAD BALANCING =============== 46195.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46195.4 LDB: ============= START OF LOAD BALANCING ============== 46195.8 LDB: Largest compute 280 load 0.038586 is 12.8% of average load 0.301653 LDB: Average compute 0.011355 is 3.8% of average load 0.301653 LDB: TIME 46195.8 LOAD: AVG 0.301653 MAX 0.328315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46195.8 LOAD: AVG 0.301653 MAX 0.328315 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46195.8 LOAD: AVG 0.301653 MAX 0.318858 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46195.8 LDB: =============== DONE WITH MIGRATION ================ 46195.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46321000 -130.043 141.421 111.993 141.421 124.31 24.844 111.993 24.844 -405.344 GPRESSURE: 46321000 -127.315 58.551 68.1823 215.807 89.458 101.169 126.633 71.8701 -342.11 PRESSAVG: 46321000 48.5872 42.506 -18.2962 42.506 14.2617 -2.88158 -18.2962 -2.88158 12.0961 GPRESSAVG: 46321000 47.6189 41.0995 -19.4807 41.943 13.9565 -3.40242 -19.1223 -0.847465 12.5123 TIMING: 46321000 CPU: 46197.9, 0.0089276/step Wall: 46197.9, 0.0089276/step, 9.12352 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46321000 1921.1557 10400.9653 6793.1944 75.5792 -67960.6019 -478.4276 0.0000 0.0000 22042.8957 -27205.2394 311.4993 -49248.1350 -27037.1563 311.3441 -137.0255 -126.6557 311218.3859 24.9817 24.6959 PRESSURE: 46321500 -528.674 353.454 -64.5242 353.454 148.346 -311.3 -64.5242 -311.3 -463.598 GPRESSURE: 46321500 -399.455 544.366 -43.5234 249.959 82.7417 -97.9405 -156.756 -458.338 -523.598 PRESSAVG: 46321500 3.48586 -32.8327 -8.59139 -32.8327 -57.9026 50.4098 -8.59139 50.4098 17.5107 GPRESSAVG: 46321500 2.02485 -33.1773 -9.74666 -32.1268 -56.5385 50.4088 -9.90851 50.2097 17.1641 TIMING: 46321500 CPU: 46202.4, 0.00886769/step Wall: 46202.4, 0.00886769/step, 9.06106 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46321500 1872.9844 10374.0485 6841.8428 90.5691 -67574.2953 -739.5237 0.0000 0.0000 22117.8455 -27016.5287 312.5584 -49134.3743 -26848.4865 310.8504 -281.3087 -280.1039 312631.7374 -12.3020 -12.4499 PRESSURE: 46322000 592.435 318.192 -390.68 318.192 -455.905 211.585 -390.68 211.585 195.69 GPRESSURE: 46322000 661.591 291.926 -244.832 221.467 -400.211 366.171 -348.079 147.256 213.67 PRESSAVG: 46322000 20.7375 -2.0336 -64.6241 -2.0336 -44.9589 8.54117 -64.6241 8.54117 -13.8842 GPRESSAVG: 46322000 20.6262 -1.73151 -65.5127 -2.38781 -44.7943 9.19897 -61.28 11.2368 -12.8028 TIMING: 46322000 CPU: 46206.8, 0.00884769/step Wall: 46206.8, 0.00884769/step, 9.03939 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46322000 1864.8513 10535.5396 6862.0324 82.4524 -67691.5769 -467.8971 0.0000 0.0000 21840.6077 -26973.9906 308.6407 -48814.5983 -26810.7650 312.3092 110.7399 158.3499 311530.3277 -12.7019 -12.3236 LDB: ============= START OF LOAD BALANCING ============== 46209.6 LDB: ============== END OF LOAD BALANCING =============== 46209.6 LDB: =============== DONE WITH MIGRATION ================ 46209.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46210 LDB: Largest compute 108 load 0.038191 is 12.7% of average load 0.301088 LDB: Average compute 0.011335 is 3.8% of average load 0.301088 LDB: TIME 46210 LOAD: AVG 0.301088 MAX 0.322786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46210 LOAD: AVG 0.301088 MAX 0.322786 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46210 LOAD: AVG 0.301088 MAX 0.318532 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46210 LDB: =============== DONE WITH MIGRATION ================ 46210 Info: useSync: 1 useProxySync: 0 PRESSURE: 46322500 -161.405 -351.561 -430.811 -351.561 293.555 267.605 -430.811 267.605 220.072 GPRESSURE: 46322500 12.5598 -276.779 -438.868 -181.07 243.301 343.53 -438.024 93.5471 108.191 PRESSAVG: 46322500 10.4953 -2.40717 -1.14827 -2.40717 25.3322 47.9529 -1.14827 47.9529 35.5977 GPRESSAVG: 46322500 9.80599 -2.31615 -1.00446 -1.92151 25.0433 46.6641 -0.322245 47.0979 35.1859 TIMING: 46322500 CPU: 46211.2, 0.00888186/step Wall: 46211.2, 0.00888186/step, 9.07307 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46322500 1845.2840 10452.9241 6881.6255 79.1717 -68010.4228 -474.8761 0.0000 0.0000 21974.5164 -27251.7773 310.5330 -49226.2937 -27087.3650 310.8341 117.4075 121.3505 311886.3207 23.8084 23.3450 PRESSURE: 46323000 164.715 -149.364 -252.055 -149.364 141.781 408.918 -252.055 408.918 -98.6808 GPRESSURE: 46323000 274.754 -113.106 -287.842 -298.055 91.5507 499.991 -376.474 155.345 -100.243 PRESSAVG: 46323000 -10.0111 19.5235 -9.21726 19.5235 26.3676 47.45 -9.21726 47.45 16.1587 GPRESSAVG: 46323000 -9.70446 19.0798 -9.05733 20.1326 28.5729 47.3679 -8.91588 49.6107 16.6345 TIMING: 46323000 CPU: 46215.7, 0.00889621/step Wall: 46215.7, 0.00889621/step, 9.08649 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46323000 1899.5909 10505.8736 6833.7048 79.3099 -67762.3918 -629.5321 0.0000 0.0000 21857.8953 -27215.5493 308.8850 -49073.4446 -27040.0464 310.4267 69.2719 88.6875 310913.0936 10.8384 11.8343 PRESSURE: 46323500 819.771 -602.095 16.9556 -602.095 603.003 178.368 16.9556 178.368 190.423 GPRESSURE: 46323500 787.894 -391.693 -54.8117 -371.761 649.926 226.362 115.16 94.0797 237.809 PRESSAVG: 46323500 47.5051 -1.84804 -54.6172 -1.84804 -59.8261 14.3723 -54.6172 14.3723 -18.9135 GPRESSAVG: 46323500 49.8226 -3.1186 -53.4403 -1.20087 -61.4773 14.4761 -53.5708 14.9169 -19.9714 TIMING: 46323500 CPU: 46220.1, 0.00886429/step Wall: 46220.1, 0.00886429/step, 9.05266 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46323500 1797.6225 10191.0027 6843.1082 82.5472 -67849.0275 -461.5981 0.0000 0.0000 21889.8872 -27506.4578 309.3370 -49396.3451 -27334.4083 309.5142 537.7322 558.5428 310523.3060 -10.4115 -10.5420 LDB: ============= START OF LOAD BALANCING ============== 46223.8 LDB: ============== END OF LOAD BALANCING =============== 46223.8 LDB: =============== DONE WITH MIGRATION ================ 46223.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46224.2 LDB: Largest compute 280 load 0.038446 is 12.8% of average load 0.301321 LDB: Average compute 0.011378 is 3.8% of average load 0.301321 LDB: TIME 46224.2 LOAD: AVG 0.301321 MAX 0.326645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46224.2 LOAD: AVG 0.301321 MAX 0.326645 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46224.2 LOAD: AVG 0.301321 MAX 0.319201 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46224.2 LDB: =============== DONE WITH MIGRATION ================ 46224.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46324000 427.375 121.219 -231.969 121.219 -436.002 240.125 -231.969 240.125 -98.9146 GPRESSURE: 46324000 241.254 -86.2433 -382.514 216.289 -293.666 417.137 -216.565 226.908 -47.0306 PRESSAVG: 46324000 51.2213 -8.47243 2.75507 -8.47243 -64.4403 -49.6875 2.75507 -49.6875 -15.7758 GPRESSAVG: 46324000 50.6377 -10.6 3.74954 -8.65263 -62.4648 -50.1329 2.46771 -49.9753 -15.0559 TIMING: 46324000 CPU: 46224.6, 0.00894167/step Wall: 46224.6, 0.00894167/step, 9.13044 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46324000 1945.5387 10388.0111 6854.1367 79.0445 -68002.5373 -520.7409 0.0000 0.0000 22049.2213 -27207.3260 311.5887 -49256.5472 -27035.7110 311.1394 -35.8473 -33.1473 310744.0359 -9.6650 -8.9610 PRESSURE: 46324500 -68.7032 158.901 -75.6484 158.901 -421.787 89.0883 -75.6484 89.0883 -886.657 GPRESSURE: 46324500 -60.3044 94.7139 99.2044 59.4522 -429.385 57.3708 133.554 10.4085 -811.225 PRESSAVG: 46324500 -15.8151 -4.02648 -12.2316 -4.02648 29.9716 12.3098 -12.2316 12.3098 11.2501 GPRESSAVG: 46324500 -13.8787 -5.97736 -12.6567 -1.9192 30.257 14.6817 -14.1028 9.00562 9.21782 TIMING: 46324500 CPU: 46229.1, 0.00896207/step Wall: 46229.1, 0.00896208/step, 9.15003 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46324500 1903.5874 10402.3278 6851.5392 83.2413 -67587.1732 -727.9310 0.0000 0.0000 22095.4456 -26978.9628 312.2419 -49074.4084 -26809.3507 311.0831 -459.0490 -433.6384 311578.3650 8.4689 8.5320 WRITING COORDINATES TO DCD FILE AT STEP 46325000 WRITING COORDINATES TO RESTART FILE AT STEP 46325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46325000 67.43 -237.162 408.731 -237.162 -111.385 -6.47193 408.731 -6.47193 -392.472 GPRESSURE: 46325000 22.9613 -318.532 404.843 -472.192 -107.597 12.9919 345.694 -40.4066 -293.235 PRESSAVG: 46325000 3.74612 -31.7681 23.11 -31.7681 -26.5016 17.79 23.11 17.79 5.95645 GPRESSAVG: 46325000 4.03914 -32.0208 21.0072 -30.7434 -27.3305 17.4665 23.6964 18.6935 5.5782 TIMING: 46325000 CPU: 46233.6, 0.00896453/step Wall: 46233.6, 0.00896453/step, 9.15129 hours remaining, 3762.855469 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: 46325000 1954.1425 10351.6220 6856.2837 83.2281 -67554.7409 -732.2902 0.0000 0.0000 21929.3764 -27112.3783 309.8951 -49041.7548 -26953.2525 311.7742 -145.4759 -125.9567 311103.8535 -5.5997 -5.9044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46325000 LDB: ============= START OF LOAD BALANCING ============== 46238.2 LDB: ============== END OF LOAD BALANCING =============== 46238.2 LDB: =============== DONE WITH MIGRATION ================ 46238.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46238.5 LDB: Largest compute 108 load 0.040228 is 13.4% of average load 0.299986 LDB: Average compute 0.011326 is 3.8% of average load 0.299986 LDB: TIME 46238.5 LOAD: AVG 0.299986 MAX 0.330296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46238.5 LOAD: AVG 0.299986 MAX 0.330296 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46238.5 LOAD: AVG 0.299986 MAX 0.317453 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46238.5 LDB: =============== DONE WITH MIGRATION ================ 46238.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46325500 -50.7979 -83.8946 -187.058 -83.8946 -175.905 180.765 -187.058 180.765 -22.8877 GPRESSURE: 46325500 -5.94637 25.3241 -164.127 -221.409 -253.928 420.379 -38.0298 245.911 62.369 PRESSAVG: 46325500 28.8 16.8547 -39.24 16.8547 -41.7284 -19.3949 -39.24 -19.3949 -20.1611 GPRESSAVG: 46325500 29.6434 16.3906 -36.8063 16.8241 -41.4023 -17.1198 -38.1126 -17.8576 -20.754 TIMING: 46325500 CPU: 46238, 0.00897529/step Wall: 46238, 0.00897529/step, 9.16103 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46325500 1832.1684 10389.8175 6862.2639 78.5946 -67708.5549 -565.0313 0.0000 0.0000 22137.6060 -26973.1357 312.8377 -49110.7417 -26798.7879 310.5113 -83.1968 -65.8352 310873.4460 -11.0298 -10.8376 PRESSURE: 46326000 -154.875 -371.806 29.0873 -371.806 -96.5397 -159.944 29.0873 -159.944 84.0563 GPRESSURE: 46326000 -127.336 -347.825 60.8778 -281 -69.1791 -167.248 125.323 -45.1673 66.0598 PRESSAVG: 46326000 37.5327 39.1803 8.18613 39.1803 47.3997 -66.8006 8.18613 -66.8006 0.271296 GPRESSAVG: 46326000 36.3075 38.2761 7.21096 39.8011 45.4467 -64.3281 8.03041 -67.0978 0.172207 TIMING: 46326000 CPU: 46242.6, 0.00910964/step Wall: 46242.6, 0.00910964/step, 9.29689 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46326000 1899.9366 10292.2043 6805.9394 87.1097 -67694.0908 -652.7774 0.0000 0.0000 22039.3906 -27222.2876 311.4498 -49261.6782 -27042.7674 311.0948 -55.7860 -43.4850 311864.8544 28.4012 27.3088 PRESSURE: 46326500 389.665 37.8686 282.02 37.8686 -523.906 -181.15 282.02 -181.15 -352.672 GPRESSURE: 46326500 303.652 -213.309 83.8473 -51.779 -316.755 -64.1359 212.358 -78.232 -409.675 PRESSAVG: 46326500 16.6645 34.976 21.4943 34.976 -22.9717 -108.727 21.4943 -108.727 -6.14106 GPRESSAVG: 46326500 17.344 35.2855 20.9226 35.7589 -23.397 -108.448 21.1848 -106.777 -7.58637 TIMING: 46326500 CPU: 46247.1, 0.00907977/step Wall: 46247.1, 0.00907978/step, 9.26515 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46326500 1806.4827 10263.9320 6845.9753 81.5330 -67632.7278 -764.5203 0.0000 0.0000 21950.7019 -27448.6233 310.1965 -49399.3252 -27274.1097 310.3369 -162.3046 -140.9260 310128.5637 -4.1494 -4.5465 LDB: ============= START OF LOAD BALANCING ============== 46252.7 LDB: ============== END OF LOAD BALANCING =============== 46252.7 LDB: =============== DONE WITH MIGRATION ================ 46252.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46253.1 LDB: Largest compute 280 load 0.040806 is 13.6% of average load 0.300178 LDB: Average compute 0.011367 is 3.8% of average load 0.300178 LDB: TIME 46253.1 LOAD: AVG 0.300178 MAX 0.324386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46253.1 LOAD: AVG 0.300178 MAX 0.324386 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46253.1 LOAD: AVG 0.300178 MAX 0.317677 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46253.1 LDB: =============== DONE WITH MIGRATION ================ 46253.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46327000 -31.459 -166.564 76.355 -166.564 -280.015 -308.259 76.355 -308.259 153.324 GPRESSURE: 46327000 -92.1539 -146.294 65.1977 -69.4771 -119.758 -473.148 27.4526 -220.778 37.1683 PRESSAVG: 46327000 -13.3194 24.8438 7.06303 24.8438 21.9954 4.09992 7.06303 4.09992 15.0417 GPRESSAVG: 46327000 -14.2473 27.4982 6.12186 21.4789 23.323 2.94547 9.61606 3.53475 14.4433 TIMING: 46327000 CPU: 46251.7, 0.00906507/step Wall: 46251.7, 0.00906507/step, 9.24889 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46327000 1922.4099 10363.5312 6880.3687 82.5345 -67900.9945 -486.8827 0.0000 0.0000 21992.9582 -27146.0745 310.7936 -49139.0328 -26970.3512 311.0063 -52.7167 -58.2478 311342.7481 7.9059 7.8397 PRESSURE: 46327500 -90.94 -50.6379 251.949 -50.6379 210.667 121.027 251.949 121.027 -229.66 GPRESSURE: 46327500 -30.3322 18.737 153.062 -26.6467 156.384 -33.907 139.274 39.0358 -227.695 PRESSAVG: 46327500 -3.00002 80.3556 21.3946 80.3556 -27.1154 -54.4459 21.3946 -54.4459 26.2258 GPRESSAVG: 46327500 -2.61193 76.873 21.2735 80.2763 -28.2498 -52.0568 20.0212 -54.4044 25.616 TIMING: 46327500 CPU: 46256.2, 0.0090489/step Wall: 46256.2, 0.0090489/step, 9.23114 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46327500 1823.7909 10273.1890 6887.0984 80.0220 -67723.3517 -638.9381 0.0000 0.0000 21909.8223 -27388.3673 309.6188 -49298.1896 -27211.3257 309.7124 -36.6442 -33.8811 310424.5447 -1.2965 -1.7486 PRESSURE: 46328000 -59.0009 307.59 -359.538 307.59 185.923 -3.09245 -359.538 -3.09245 36.9637 GPRESSURE: 46328000 23.1383 315.334 -175.189 394.633 194.93 9.03406 -57.9321 -11.1296 62.4965 PRESSAVG: 46328000 6.23227 67.7573 -26.6535 67.7573 47.2673 -0.789895 -26.6535 -0.789895 28.1765 GPRESSAVG: 46328000 8.36795 68.8748 -26.303 65.1399 46.8201 -0.231955 -26.3466 -0.919682 29.9702 TIMING: 46328000 CPU: 46260.8, 0.00916859/step Wall: 46260.8, 0.00916859/step, 9.35196 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46328000 1869.4025 10374.2977 6802.3754 82.3703 -67861.8015 -540.2867 0.0000 0.0000 21985.2362 -27288.4061 310.6845 -49273.6423 -27114.7888 310.5600 54.6288 93.5216 310651.6958 27.2253 28.3861 PRESSURE: 46328500 -143.343 86.1176 284.733 86.1176 -218.523 -195.879 284.733 -195.879 -458.65 GPRESSURE: 46328500 -232.811 218.13 546.702 -57.2586 -125.17 -239.397 72.2627 -232.733 -341.254 PRESSAVG: 46328500 31.5066 -32.4325 18.1908 -32.4325 -15.5574 -51.8381 18.1908 -51.8381 2.29266 GPRESSAVG: 46328500 31.3988 -31.7159 17.8948 -29.9578 -16.2274 -51.9999 16.9463 -50.6661 1.78322 TIMING: 46328500 CPU: 46265.4, 0.00925884/step Wall: 46265.4, 0.00925884/step, 9.44273 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46328500 1858.3801 10342.9535 6839.8766 85.9357 -67826.7785 -604.8367 0.0000 0.0000 22047.8686 -27256.6007 311.5696 -49304.4693 -27083.7564 311.7831 -273.5054 -233.0783 309801.5680 6.0806 5.6515 LDB: ============= START OF LOAD BALANCING ============== 46267.4 LDB: ============== END OF LOAD BALANCING =============== 46267.4 LDB: =============== DONE WITH MIGRATION ================ 46267.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46267.7 LDB: Largest compute 2564 load 0.038914 is 12.9% of average load 0.301340 LDB: Average compute 0.011401 is 3.8% of average load 0.301340 LDB: TIME 46267.7 LOAD: AVG 0.30134 MAX 0.327914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46267.7 LOAD: AVG 0.30134 MAX 0.327914 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46267.7 LOAD: AVG 0.30134 MAX 0.319183 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46267.7 LDB: =============== DONE WITH MIGRATION ================ 46267.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46329000 -848.749 -48.0499 85.393 -48.0499 -753.637 -515.29 85.393 -515.29 -447.515 GPRESSURE: 46329000 -881.19 32.4511 139.442 -191.981 -630.921 -397.677 109.517 -450.362 -475.719 PRESSAVG: 46329000 -28.3527 -16.5762 0.728165 -16.5762 85.3592 12.6656 0.728165 12.6656 15.0423 GPRESSAVG: 46329000 -27.0123 -15.7542 -0.404221 -15.2051 84.8217 12.5831 3.80381 12.1615 12.3127 TIMING: 46329000 CPU: 46269.9, 0.00894927/step Wall: 46269.9, 0.00894927/step, 9.12577 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46329000 1948.7631 10428.5745 6855.1235 90.7143 -67511.7407 -869.1456 0.0000 0.0000 21969.0821 -27088.6287 310.4562 -49057.7108 -26909.8421 310.7972 -683.3003 -662.6097 311114.4206 24.0163 23.3740 PRESSURE: 46329500 393.963 -18.0339 -299.255 -18.0339 187.522 -368.811 -299.255 -368.811 278.16 GPRESSURE: 46329500 540.08 -188.282 -181.003 -69.6485 165.431 -330.718 -286.624 -395.465 215.731 PRESSAVG: 46329500 0.792105 10.507 -4.02708 10.507 40.6691 -26.931 -4.02708 -26.931 11.559 GPRESSAVG: 46329500 0.931455 10.6674 -2.6633 11.2903 40.4406 -26.5037 -5.80572 -26.446 10.8135 TIMING: 46329500 CPU: 46274.3, 0.00888982/step Wall: 46274.3, 0.00888983/step, 9.06392 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46329500 1917.4018 10366.9884 6867.0140 87.7267 -67875.5089 -521.4017 0.0000 0.0000 21981.3712 -27176.4084 310.6299 -49157.7797 -27005.9700 311.4164 286.5483 307.0806 309543.9643 17.6734 17.3952 WRITING COORDINATES TO DCD FILE AT STEP 46330000 WRITING COORDINATES TO RESTART FILE AT STEP 46330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46330000 -717.339 50.1837 50.8406 50.1837 180.468 84.5431 50.8406 84.5431 -489.459 GPRESSURE: 46330000 -721.903 62.8654 163.865 135.698 314.331 169.304 185.26 213.656 -529.344 PRESSAVG: 46330000 -35.0734 -26.9169 -15.9579 -26.9169 5.64018 -38.6255 -15.9579 -38.6255 1.62265 GPRESSAVG: 46330000 -35.7101 -27.9633 -17.85 -27.2539 5.62651 -40.5511 -16.4847 -38.9521 1.5672 TIMING: 46330000 CPU: 46278.8, 0.00893636/step Wall: 46278.8, 0.00893635/step, 9.11012 hours remaining, 3762.855469 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: 46330000 1835.0829 10315.7310 6861.2431 89.1060 -67927.9396 -635.0504 0.0000 0.0000 22072.5645 -27389.2624 311.9186 -49461.8269 -27209.6487 310.1343 -342.1099 -312.3056 311395.8808 -9.2702 -9.5055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46330000 LDB: ============= START OF LOAD BALANCING ============== 46281.6 LDB: ============== END OF LOAD BALANCING =============== 46281.6 LDB: =============== DONE WITH MIGRATION ================ 46281.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46282 LDB: Largest compute 2531 load 0.041372 is 13.8% of average load 0.300717 LDB: Average compute 0.011383 is 3.8% of average load 0.300717 LDB: TIME 46282 LOAD: AVG 0.300717 MAX 0.325531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46282 LOAD: AVG 0.300717 MAX 0.325531 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46282 LOAD: AVG 0.300717 MAX 0.318585 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46282 LDB: =============== DONE WITH MIGRATION ================ 46282 Info: useSync: 1 useProxySync: 0 PRESSURE: 46330500 -758.907 322.386 117.838 322.386 -489.823 -206.295 117.838 -206.295 -142.01 GPRESSURE: 46330500 -784.782 222.66 105.69 105.5 -462.756 -95.136 71.639 -31.8272 -162.466 PRESSAVG: 46330500 -78.9919 -5.98478 -6.70855 -5.98478 105.112 -28.882 -6.70855 -28.882 -1.25553 GPRESSAVG: 46330500 -78.6742 -5.27433 -8.12464 -6.21915 104.882 -27.9743 -6.62527 -30.5255 -1.27291 TIMING: 46330500 CPU: 46283.3, 0.00898361/step Wall: 46283.3, 0.00898361/step, 9.15704 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46330500 1858.9953 10516.1058 6848.9412 84.6658 -67609.5389 -785.6085 0.0000 0.0000 21936.7362 -27149.7031 309.9991 -49086.4393 -26989.0546 310.0159 -463.5800 -470.0013 311990.1546 8.2882 8.3115 PRESSURE: 46331000 242.91 32.0821 150.603 32.0821 393.403 -39.7013 150.603 -39.7013 52.7448 GPRESSURE: 46331000 396.23 27.1126 45.9876 -7.89326 271.881 -97.0573 184.875 110.073 108.217 PRESSAVG: 46331000 -22.47 0.99051 -21.954 0.99051 25.3153 2.30465 -21.954 2.30465 2.51107 GPRESSAVG: 46331000 -23.4155 -1.01341 -22.4118 0.0907527 25.0302 2.3386 -19.0472 2.68679 1.70753 TIMING: 46331000 CPU: 46287.8, 0.00905661/step Wall: 46287.8, 0.00905661/step, 9.2302 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46331000 1865.6230 10368.4849 6824.2303 90.3869 -67758.1407 -733.8426 0.0000 0.0000 21953.2165 -27390.0418 310.2320 -49343.2583 -27220.2346 309.8876 229.6858 258.7760 309539.9204 1.7855 1.1074 PRESSURE: 46331500 -695.864 75.0861 -229.281 75.0861 743.08 126.286 -229.281 126.286 427.469 GPRESSURE: 46331500 -542.224 78.3234 -201.144 78.5052 606.828 145.298 -273.959 22.7661 488.798 PRESSAVG: 46331500 -25.276 23.1664 -29.0416 23.1664 60.3858 46.7519 -29.0416 46.7519 -4.36888 GPRESSAVG: 46331500 -25.1454 23.5617 -29.1737 21.9615 60.9516 45.8291 -30.2497 47.5512 -4.35404 TIMING: 46331500 CPU: 46292.3, 0.00902153/step Wall: 46292.3, 0.00902153/step, 9.19319 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46331500 1874.6393 10292.3297 6822.1053 90.4304 -67619.7637 -651.2702 0.0000 0.0000 22095.3391 -27096.1901 312.2404 -49191.5292 -26921.0695 310.6363 158.2285 184.4676 311227.2256 10.2470 10.4840 LDB: ============= START OF LOAD BALANCING ============== 46296.1 LDB: ============== END OF LOAD BALANCING =============== 46296.1 LDB: =============== DONE WITH MIGRATION ================ 46296.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46296.4 LDB: Largest compute 2531 load 0.039103 is 13.1% of average load 0.299261 LDB: Average compute 0.011321 is 3.8% of average load 0.299261 LDB: TIME 46296.4 LOAD: AVG 0.299261 MAX 0.326052 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46296.4 LOAD: AVG 0.299261 MAX 0.326052 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46296.4 LOAD: AVG 0.299261 MAX 0.317019 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46296.4 LDB: =============== DONE WITH MIGRATION ================ 46296.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46332000 -145.361 -9.37067 530.712 -9.37067 -532.673 55.8967 530.712 55.8967 312.457 GPRESSURE: 46332000 -97.9415 -130.341 386.407 -88.0714 -509.445 19.6432 339.602 216.878 310.325 PRESSAVG: 46332000 -6.19472 -11.5457 -2.91791 -11.5457 -36.4921 19.6026 -2.91791 19.6026 23.8707 GPRESSAVG: 46332000 -8.17452 -11.0154 -2.85395 -12.4145 -35.8716 20.7101 -1.00499 20.9624 23.7584 TIMING: 46332000 CPU: 46296.8, 0.00899037/step Wall: 46296.8, 0.00899037/step, 9.16018 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46332000 1910.3896 10392.4654 6859.6373 73.8904 -67671.9594 -632.0471 0.0000 0.0000 21980.1277 -27087.4963 310.6123 -49067.6239 -26908.4231 310.8987 -121.8590 -99.0204 312334.1837 -6.2720 -6.7626 PRESSURE: 46332500 268.874 -448.659 16.7104 -448.659 -35.7192 112.158 16.7104 112.158 -250.199 GPRESSURE: 46332500 256.247 -549.917 -121.376 -362.214 34.4702 63.9115 13.2089 142.864 -210.573 PRESSAVG: 46332500 34.6039 -16.4259 -59.9817 -16.4259 17.6329 35.5561 -59.9817 35.5561 -0.449126 GPRESSAVG: 46332500 34.976 -19.1674 -59.31 -14.1929 17.7243 34.1336 -63.0855 37.8942 -0.980021 TIMING: 46332500 CPU: 46301.3, 0.00894486/step Wall: 46301.3, 0.00894486/step, 9.11258 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46332500 1873.9536 10346.2666 6819.5216 75.0559 -67760.8097 -595.4209 0.0000 0.0000 21926.0881 -27315.3448 309.8486 -49241.4329 -27141.3025 309.9952 -5.6814 26.7150 310953.8683 17.2625 17.2401 PRESSURE: 46333000 -64.0358 -206.087 -165.496 -206.087 278.137 257.385 -165.496 257.385 -65.1782 GPRESSURE: 46333000 46.6603 -70.3248 -239.87 -13.2857 56.0307 391.808 81.0711 223.635 59.5653 PRESSAVG: 46333000 41.2726 9.3083 -18.4182 9.3083 -32.5494 -38.6869 -18.4182 -38.6869 11.1505 GPRESSAVG: 46333000 40.8179 9.95365 -16.9751 9.98374 -30.6931 -39.7127 -16.6846 -38.5926 10.313 TIMING: 46333000 CPU: 46305.7, 0.00891467/step Wall: 46305.7, 0.00891467/step, 9.08058 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46333000 1917.7476 10253.3329 6845.6924 80.6759 -67802.3378 -491.7402 0.0000 0.0000 21827.3665 -27369.2628 308.4535 -49196.6292 -27201.6444 309.6842 49.6412 54.0854 312326.0317 6.6246 6.8126 LDB: ============= START OF LOAD BALANCING ============== 46310.4 LDB: ============== END OF LOAD BALANCING =============== 46310.4 LDB: =============== DONE WITH MIGRATION ================ 46310.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46310.7 LDB: Largest compute 280 load 0.040049 is 13.3% of average load 0.301079 LDB: Average compute 0.011379 is 3.8% of average load 0.301079 LDB: TIME 46310.7 LOAD: AVG 0.301079 MAX 0.321467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46310.7 LOAD: AVG 0.301079 MAX 0.321467 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46310.7 LOAD: AVG 0.301079 MAX 0.318658 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46310.7 LDB: =============== DONE WITH MIGRATION ================ 46310.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46333500 59.1011 253.234 31.3363 253.234 -100.945 -299.264 31.3363 -299.264 -194.715 GPRESSURE: 46333500 113.608 324.44 21.769 -15.7262 -21.5806 -369.056 -76.768 -29.184 -254.443 PRESSAVG: 46333500 14.9232 22.2659 -46.4408 22.2659 -77.0477 -58.9336 -46.4408 -58.9336 -12.2343 GPRESSAVG: 46333500 12.8935 21.7176 -45.0991 23.1756 -77.4178 -58.6128 -46.4196 -61.9667 -10.9294 TIMING: 46333500 CPU: 46310.2, 0.0089063/step Wall: 46310.2, 0.0089063/step, 9.07082 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46333500 1932.3347 10220.0173 6844.8943 91.8152 -67764.9472 -651.0217 0.0000 0.0000 22174.7438 -27152.1635 313.3625 -49326.9073 -26978.3530 310.7620 -78.8530 -54.1387 309858.1308 -24.7863 -25.1512 PRESSURE: 46334000 -324.004 -125.664 -136.66 -125.664 -59.3013 95.1817 -136.66 95.1817 -1155.3 GPRESSURE: 46334000 -348.679 -69.3197 -202.526 -92.6354 -301.676 138.943 -120.776 23.9081 -889.171 PRESSAVG: 46334000 3.32696 13.803 9.14687 13.803 15.701 -88.895 9.14687 -88.895 34.9195 GPRESSAVG: 46334000 2.06349 13.3035 11.7751 12.7632 17.1381 -89.7105 6.79281 -88.795 33.8839 TIMING: 46334000 CPU: 46314.7, 0.00895761/step Wall: 46314.7, 0.00895761/step, 9.12183 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46334000 1835.6042 10425.0390 6883.2439 77.9390 -67810.3852 -650.5043 0.0000 0.0000 21952.1687 -27286.8948 310.2172 -49239.0635 -27114.5304 310.7072 -512.8683 -513.1750 310783.8981 17.9825 17.6951 PRESSURE: 46334500 -446.324 105.596 197.87 105.596 -580.808 179.97 197.87 179.97 -511.164 GPRESSURE: 46334500 -339.351 -58.4196 242.626 304.288 -514.175 99.9066 248.648 464.101 -581.617 PRESSAVG: 46334500 16.5387 -47.0826 -4.22376 -47.0826 -4.21494 -14.8507 -4.22376 -14.8507 -5.70929 GPRESSAVG: 46334500 16.1941 -47.2893 -4.27864 -46.0381 -2.62269 -12.8532 -4.50112 -15.1527 -4.09489 TIMING: 46334500 CPU: 46319.1, 0.00891976/step Wall: 46319.1, 0.00891976/step, 9.08205 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46334500 1875.9493 10425.1762 6829.7416 88.9619 -67840.1470 -746.3682 0.0000 0.0000 22028.0103 -27338.6758 311.2889 -49366.6861 -27172.7945 310.4507 -512.7653 -478.3811 310745.3505 2.2048 3.1589 LDB: ============= START OF LOAD BALANCING ============== 46324.7 LDB: ============== END OF LOAD BALANCING =============== 46324.7 LDB: =============== DONE WITH MIGRATION ================ 46324.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46325 LDB: Largest compute 280 load 0.041561 is 13.8% of average load 0.301581 LDB: Average compute 0.011362 is 3.8% of average load 0.301581 LDB: TIME 46325 LOAD: AVG 0.301581 MAX 0.333296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46325 LOAD: AVG 0.301581 MAX 0.333296 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46325 LOAD: AVG 0.301581 MAX 0.319434 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46325 LDB: =============== DONE WITH MIGRATION ================ 46325 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46335000 WRITING COORDINATES TO RESTART FILE AT STEP 46335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46335000 41.0979 294.623 341.939 294.623 -51.5465 12.9785 341.939 12.9785 -771.938 GPRESSURE: 46335000 256.289 350.244 276.581 255.559 -289.714 45.1882 277.561 -39.0149 -649.907 PRESSAVG: 46335000 35.4572 -31.7436 -2.25694 -31.7436 -49.0635 25.5828 -2.25694 25.5828 6.19138 GPRESSAVG: 46335000 35.7219 -29.7201 -0.385885 -32.3241 -50.9821 23.4688 -1.91104 26.2478 5.62508 TIMING: 46335000 CPU: 46323.7, 0.00904497/step Wall: 46323.7, 0.00904497/step, 9.20828 hours remaining, 3762.855469 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: 46335000 1903.0260 10294.4963 6856.6041 76.6673 -67903.8776 -506.8870 0.0000 0.0000 21971.2021 -27308.7688 310.4862 -49279.9709 -27147.0781 309.6724 -260.7957 -227.7773 310497.3773 -2.4716 -3.2117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46335000 PRESSURE: 46335500 -125.654 -58.7024 73.326 -58.7024 -543.201 -255.629 73.326 -255.629 387.845 GPRESSURE: 46335500 -140.99 -42.4771 26.5927 -34.5335 -541.207 -160.857 69.8197 -268.099 451.402 PRESSAVG: 46335500 -0.169943 -52.4201 -2.7344 -52.4201 -76.7059 -59.41 -2.7344 -59.41 17.2906 GPRESSAVG: 46335500 0.0391715 -51.6353 -1.95695 -52.5234 -74.3534 -58.5726 -3.90132 -58.4227 15.7859 TIMING: 46335500 CPU: 46328.1, 0.00890459/step Wall: 46328.1, 0.00890459/step, 9.06413 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46335500 1894.9228 10253.5576 6858.8563 84.2265 -67859.2545 -543.1273 0.0000 0.0000 21873.4919 -27437.3267 309.1054 -49310.8186 -27260.7016 309.7136 -93.6698 -76.9320 309967.0408 -19.8617 -19.5095 PRESSURE: 46336000 502.401 -173.702 136.733 -173.702 -120.54 -56.033 136.733 -56.033 -462.833 GPRESSURE: 46336000 465.607 -229.371 125.481 -168.708 -231.065 32.4497 -14.5605 -185.704 -329.109 PRESSAVG: 46336000 40.5412 -75.2708 1.14381 -75.2708 7.53906 -18.3879 1.14381 -18.3879 -9.67737 GPRESSAVG: 46336000 41.3608 -71.8721 1.15456 -74.2271 7.90094 -18.6911 -0.733798 -17.1417 -9.98229 TIMING: 46336000 CPU: 46332.6, 0.00891261/step Wall: 46332.6, 0.00891261/step, 9.07106 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46336000 1875.8868 10332.2084 6783.1109 74.5834 -67817.1019 -660.9364 0.0000 0.0000 21964.7847 -27447.4640 310.3955 -49412.2487 -27266.0129 309.6730 -26.9909 -31.5225 310515.5501 12.8009 13.0932 PRESSURE: 46336500 684.986 122.614 233.283 122.614 674.116 -195.954 233.283 -195.954 208.056 GPRESSURE: 46336500 596.671 289.676 241.184 -108.549 810.692 -196.4 136.021 -176.411 176.917 PRESSAVG: 46336500 24.7292 -78.247 16.8922 -78.247 32.0908 -17.35 16.8922 -17.35 23.4344 GPRESSAVG: 46336500 26.3035 -77.7343 16.6573 -79.8866 32.7627 -15.5311 16.4834 -19.2885 22.3889 TIMING: 46336500 CPU: 46337, 0.00891/step Wall: 46337, 0.00891/step, 9.06717 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46336500 1864.0106 10495.1511 6844.6791 80.1754 -67958.1006 -552.7879 0.0000 0.0000 22077.0704 -27149.8020 311.9822 -49226.8723 -26970.1918 310.4275 522.3861 528.0936 309547.9112 26.7515 27.1517 LDB: ============= START OF LOAD BALANCING ============== 46339 LDB: ============== END OF LOAD BALANCING =============== 46339 LDB: =============== DONE WITH MIGRATION ================ 46339 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46339.3 LDB: Largest compute 280 load 0.040386 is 13.4% of average load 0.301609 LDB: Average compute 0.011391 is 3.8% of average load 0.301609 LDB: TIME 46339.3 LOAD: AVG 0.301609 MAX 0.33662 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46339.3 LOAD: AVG 0.301609 MAX 0.33662 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46339.3 LOAD: AVG 0.301609 MAX 0.317955 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46339.3 LDB: =============== DONE WITH MIGRATION ================ 46339.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46337000 -475.971 59.7608 52.4243 59.7608 -181.357 -206.116 52.4243 -206.116 -143.544 GPRESSURE: 46337000 -406.722 -48.6744 134.509 118.975 -123.34 -247.015 32.7362 -5.30988 -203.384 PRESSAVG: 46337000 -8.57779 -77.8653 27.7195 -77.8653 -25.4597 -63.8068 27.7195 -63.8068 21.9016 GPRESSAVG: 46337000 -9.42942 -78.6825 27.7158 -77.5384 -23.1934 -63.3465 29.2767 -62.3718 23.2748 TIMING: 46337000 CPU: 46341.5, 0.00890824/step Wall: 46341.5, 0.00890824/step, 9.06414 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46337000 1906.7635 10240.9200 6781.0084 84.7133 -67532.3695 -757.6022 0.0000 0.0000 22081.2294 -27195.3371 312.0410 -49276.5665 -27019.2077 311.3008 -266.9575 -244.4820 311512.8699 -4.0453 -3.1160 PRESSURE: 46337500 116.364 346.373 54.4161 346.373 -7.56794 120.223 54.4161 120.223 151.232 GPRESSURE: 46337500 117.157 -0.719273 23.0388 251.488 63.3358 189.207 -84.4361 -26.2622 107.378 PRESSAVG: 46337500 29.6412 -7.48914 29.6039 -7.48914 -115.04 -42.1213 29.6039 -42.1213 -13.29 GPRESSAVG: 46337500 30.2465 -6.02815 31.2905 -8.69166 -113.994 -42.6508 28.0599 -42.7183 -14.2499 TIMING: 46337500 CPU: 46346, 0.00895589/step Wall: 46346, 0.00895589/step, 9.11138 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46337500 1861.6499 10287.4676 6869.6289 74.6995 -67422.4120 -928.0677 0.0000 0.0000 21767.5962 -27489.4377 307.6089 -49257.0339 -27320.2662 311.0366 86.6760 95.9569 310392.4270 -32.8963 -32.6658 PRESSURE: 46338000 81.711 267.646 -182.726 267.646 75.6987 -63.7338 -182.726 -63.7338 -495.903 GPRESSURE: 46338000 252.81 93.7269 -112.604 260.093 -119.872 -52.382 -236.464 -106.013 -374.327 PRESSAVG: 46338000 -19.614 -25.4158 -0.572746 -25.4158 -13.2062 40.0614 -0.572746 40.0614 -26.8344 GPRESSAVG: 46338000 -16.3167 -23.665 -0.790795 -23.662 -14.1763 39.8815 1.56209 41.2145 -25.3709 TIMING: 46338000 CPU: 46350.5, 0.00905817/step Wall: 46350.5, 0.00905817/step, 9.21417 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46338000 1906.1047 10411.4283 6857.1186 72.8243 -67571.4011 -757.1731 0.0000 0.0000 21883.7064 -27197.3918 309.2497 -49081.0982 -27027.4211 309.4324 -112.8311 -80.4633 310393.3880 -19.8849 -18.6213 LDB: ============= START OF LOAD BALANCING ============== 46353.3 LDB: ============== END OF LOAD BALANCING =============== 46353.3 LDB: =============== DONE WITH MIGRATION ================ 46353.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46353.7 LDB: Largest compute 280 load 0.041555 is 13.8% of average load 0.301570 LDB: Average compute 0.011379 is 3.8% of average load 0.301570 LDB: TIME 46353.7 LOAD: AVG 0.30157 MAX 0.326138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46353.7 LOAD: AVG 0.30157 MAX 0.326138 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46353.7 LOAD: AVG 0.30157 MAX 0.319062 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46353.7 LDB: =============== DONE WITH MIGRATION ================ 46353.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46338500 -912.465 202.719 -192.367 202.719 -558.88 -126.628 -192.367 -126.628 302.353 GPRESSURE: 46338500 -720.776 170.73 -84.7538 220.538 -609.924 5.9913 -193.838 -254.774 205.58 PRESSAVG: 46338500 -9.37216 25.3784 -47.1738 25.3784 -4.87757 31.9984 -47.1738 31.9984 5.94701 GPRESSAVG: 46338500 -8.2173 23.4011 -49.4269 23.4726 -5.49185 32.0983 -47.0151 29.8748 4.54341 TIMING: 46338500 CPU: 46355, 0.00896405/step Wall: 46355, 0.00896405/step, 9.11719 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46338500 1937.7139 10309.3869 6814.0842 91.1383 -67825.2965 -691.0264 0.0000 0.0000 21907.2959 -27456.7038 309.5831 -49363.9997 -27283.4087 310.1994 -389.6638 -375.0399 310915.8281 -2.7676 -3.0552 PRESSURE: 46339000 -5.12554 269.956 -1.00902 269.956 -247.564 311.534 -1.00902 311.534 438.383 GPRESSURE: 46339000 -22.7067 224.039 -206.957 213.871 -82.4526 242.274 -46.2351 419.417 307.501 PRESSAVG: 46339000 61.5996 -31.6879 9.21287 -31.6879 -101.456 9.85241 9.21287 9.85241 -1.28519 GPRESSAVG: 46339000 61.3203 -29.6864 10.4824 -34.81 -99.695 11.2502 9.71223 9.83542 -1.08401 TIMING: 46339000 CPU: 46359.4, 0.0089485/step Wall: 46359.4, 0.0089485/step, 9.10012 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46339000 1888.5861 10400.4964 6780.0487 87.7035 -67943.3287 -618.5459 0.0000 0.0000 21714.7303 -27690.3097 306.8618 -49405.0400 -27522.0396 309.1840 61.8980 67.4471 310213.0963 -13.7140 -13.1529 PRESSURE: 46339500 523.764 15.7177 -232.166 15.7177 -136.935 -461.958 -232.166 -461.958 -261.977 GPRESSURE: 46339500 561.128 12.8814 -330.323 -89.5028 -307.374 -376.16 -126.863 -343.512 -114.572 PRESSAVG: 46339500 30.6795 -94.6954 -13.6318 -94.6954 -52.8522 -0.204273 -13.6318 -0.204273 -12.0291 GPRESSAVG: 46339500 30.8417 -92.7013 -14.3263 -93.4288 -54.5572 -2.22512 -11.9113 0.675123 -12.297 TIMING: 46339500 CPU: 46364, 0.00902048/step Wall: 46364, 0.00902049/step, 9.17208 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46339500 1851.4839 10307.5521 6789.0397 88.1775 -68125.5989 -385.1050 0.0000 0.0000 21835.0824 -27639.3684 308.5626 -49474.4508 -27463.0524 308.9191 41.6175 46.3938 310226.2411 -11.4006 -12.0042 LDB: ============= START OF LOAD BALANCING ============== 46367.7 LDB: ============== END OF LOAD BALANCING =============== 46367.7 LDB: =============== DONE WITH MIGRATION ================ 46367.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46368.1 LDB: Largest compute 2530 load 0.036285 is 12.0% of average load 0.302236 LDB: Average compute 0.011407 is 3.8% of average load 0.302236 LDB: TIME 46368.1 LOAD: AVG 0.302236 MAX 0.331564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46368.1 LOAD: AVG 0.302236 MAX 0.331564 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46368.1 LOAD: AVG 0.302236 MAX 0.320156 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46368.1 LDB: =============== DONE WITH MIGRATION ================ 46368.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46340000 WRITING COORDINATES TO RESTART FILE AT STEP 46340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46340000 338.456 -13.4175 3.50734 -13.4175 -376.161 -28.2269 3.50734 -28.2269 679.316 GPRESSURE: 46340000 259.522 34.0256 -59.646 96.8004 -262.877 -139.93 -15.1481 -76.587 669.397 PRESSAVG: 46340000 51.0636 -57.7048 -99.5001 -57.7048 -41.473 -0.906482 -99.5001 -0.906482 -8.82478 GPRESSAVG: 46340000 49.2389 -59.3015 -99.014 -56.3602 -39.1639 -0.828828 -102.015 -0.919345 -9.44482 TIMING: 46340000 CPU: 46368.5, 0.00906228/step Wall: 46368.5, 0.00906228/step, 9.21332 hours remaining, 3762.855469 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: 46340000 1906.2340 10415.2097 6799.9903 76.1680 -68085.7537 -542.2246 0.0000 0.0000 21750.6075 -27679.7687 307.3688 -49430.3762 -27516.3391 308.5981 213.8702 222.0142 308796.3751 0.2553 0.2100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46340000 PRESSURE: 46340500 -234.913 -194.416 -89.1467 -194.416 202.703 348.099 -89.1467 348.099 -182.688 GPRESSURE: 46340500 -129.016 -28.9201 -33.3576 -151.929 296.975 326.157 -105.125 282.215 -307.221 PRESSAVG: 46340500 37.3771 -67.3372 -39.4666 -67.3372 -72.5587 -17.8295 -39.4666 -17.8295 32.9484 GPRESSAVG: 46340500 39.2707 -68.8204 -39.1865 -69.5452 -72.7183 -16.5737 -36.8171 -17.9962 31.9165 TIMING: 46340500 CPU: 46373, 0.0089795/step Wall: 46373, 0.0089795/step, 9.12791 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46340500 1936.8146 10280.8136 6781.4888 90.0318 -67777.3928 -728.1354 0.0000 0.0000 22013.5703 -27402.8092 311.0849 -49416.3795 -27224.3423 309.2867 -71.6329 -46.4208 309643.4472 -0.7444 -0.5104 PRESSURE: 46341000 245.307 240.443 79.2169 240.443 -600.186 462.94 79.2169 462.94 -106.647 GPRESSURE: 46341000 139.824 214.832 121.532 192.408 -625.19 463.899 -80.4638 469.601 32.0886 PRESSAVG: 46341000 75.3404 -50.8409 -54.7998 -50.8409 -39.4239 76.5026 -54.7998 76.5026 -1.54363 GPRESSAVG: 46341000 75.7821 -51.7257 -57.3437 -50.5544 -40.6062 76.5419 -55.6525 75.8953 -1.45509 TIMING: 46341000 CPU: 46377.5, 0.00903436/step Wall: 46377.5, 0.00903436/step, 9.18242 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46341000 1893.0639 10446.8364 6731.9525 75.0640 -68006.2680 -558.3746 0.0000 0.0000 22001.7196 -27416.0063 310.9174 -49417.7259 -27246.9496 309.9246 -153.8419 -151.0922 309309.4720 11.4576 11.2403 LDB: ============= START OF LOAD BALANCING ============== 46382.1 LDB: ============== END OF LOAD BALANCING =============== 46382.1 LDB: =============== DONE WITH MIGRATION ================ 46382.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46382.5 LDB: Largest compute 2531 load 0.037004 is 12.3% of average load 0.301857 LDB: Average compute 0.011401 is 3.8% of average load 0.301857 LDB: TIME 46382.5 LOAD: AVG 0.301857 MAX 0.331227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46382.5 LOAD: AVG 0.301857 MAX 0.331227 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46382.5 LOAD: AVG 0.301857 MAX 0.319042 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46382.5 LDB: =============== DONE WITH MIGRATION ================ 46382.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46341500 33.8395 324.3 350.483 324.3 -96.2886 173.116 350.483 173.116 -227.933 GPRESSURE: 46341500 347.971 405.939 335.895 339.742 -83.3229 155.832 232.368 52.7881 -470.831 PRESSAVG: 46341500 105.232 -28.4107 -2.31127 -28.4107 -93.4044 49.1177 -2.31127 49.1177 -21.6583 GPRESSAVG: 46341500 104.845 -29.1698 -1.57947 -28.1302 -94.6936 48.3459 -2.05059 50.7268 -21.7251 TIMING: 46341500 CPU: 46382, 0.00897064/step Wall: 46382, 0.00897064/step, 9.11641 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46341500 1845.5932 10463.5964 6810.8713 69.7119 -67963.6040 -669.2880 0.0000 0.0000 21966.6477 -27476.4715 310.4218 -49443.1192 -27305.2385 310.1471 -96.7940 -68.7275 310081.5599 -3.2768 -3.8578 PRESSURE: 46342000 98.0053 -96.1709 -77.9303 -96.1709 -405.603 35.1613 -77.9303 35.1613 130.934 GPRESSURE: 46342000 115.195 -96.4574 -59.8667 -12.4679 -407.183 -25.5382 144.161 -11.0492 243.97 PRESSAVG: 46342000 77.6069 -30.3243 -16.9658 -30.3243 -76.9213 9.50103 -16.9658 9.50103 3.33887 GPRESSAVG: 46342000 78.4925 -30.3893 -16.96 -32.1254 -78.1229 8.05985 -16.1128 12.1823 3.25926 TIMING: 46342000 CPU: 46386.5, 0.00895254/step Wall: 46386.5, 0.00895254/step, 9.09678 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46342000 1874.4939 10296.3727 6785.2269 73.8176 -67659.6841 -778.5921 0.0000 0.0000 21891.8590 -27516.5061 309.3649 -49408.3651 -27344.5284 309.9712 -58.8879 -16.0058 310696.5739 1.3415 1.2096 PRESSURE: 46342500 -242.278 207.641 -187.37 207.641 -2.11751 -80.6306 -187.37 -80.6306 260.584 GPRESSURE: 46342500 -94.5228 269.932 -9.14642 128.594 -112.733 -135.471 -340.173 -252.684 295.687 PRESSAVG: 46342500 7.59592 -37.6113 59.2984 -37.6113 -9.01334 -54.7026 59.2984 -54.7026 -17.151 GPRESSAVG: 46342500 8.09317 -39.216 59.2026 -40.4314 -9.30159 -53.5878 59.8845 -55.1492 -18.4111 TIMING: 46342500 CPU: 46390.9, 0.00895407/step Wall: 46390.9, 0.00895407/step, 9.09709 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46342500 1892.9985 10266.7374 6824.9191 77.1496 -67669.1832 -734.2936 0.0000 0.0000 21799.3043 -27542.3681 308.0570 -49341.6723 -27370.6004 309.2608 5.3960 29.4771 310448.3290 -6.1895 -6.5398 LDB: ============= START OF LOAD BALANCING ============== 46396.5 LDB: ============== END OF LOAD BALANCING =============== 46396.5 LDB: =============== DONE WITH MIGRATION ================ 46396.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46396.8 LDB: Largest compute 280 load 0.039160 is 13.0% of average load 0.301245 LDB: Average compute 0.011350 is 3.8% of average load 0.301245 LDB: TIME 46396.8 LOAD: AVG 0.301245 MAX 0.32603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46396.8 LOAD: AVG 0.301245 MAX 0.32603 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46396.8 LOAD: AVG 0.301245 MAX 0.319105 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46396.8 LDB: =============== DONE WITH MIGRATION ================ 46396.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46343000 330.71 -270.36 -352.377 -270.36 142.397 -41.4481 -352.377 -41.4481 -283.903 GPRESSURE: 46343000 470.218 -213.859 -187.089 -94.8023 127.036 87.0243 -620.826 58.5422 -332.696 PRESSAVG: 46343000 -20.1415 33.1104 35.0627 33.1104 -19.48 -85.4115 35.0627 -85.4115 16.206 GPRESSAVG: 46343000 -21.1476 33.9334 34.1886 31.6384 -19.4447 -84.8869 34.097 -85.6575 17.4084 TIMING: 46343000 CPU: 46395.4, 0.00899312/step Wall: 46395.4, 0.00899312/step, 9.13551 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46343000 1907.6119 10208.2755 6834.2202 77.9593 -68056.9161 -410.5754 0.0000 0.0000 22121.0826 -27318.3420 312.6042 -49439.4247 -27146.4238 308.7049 63.0681 88.1859 310812.4369 -7.8051 -7.7280 PRESSURE: 46343500 425.635 -37.3103 152.093 -37.3103 222.614 -461.592 152.093 -461.592 -53.0128 GPRESSURE: 46343500 586.072 -193.169 200.08 94.0554 -28.2107 -515.448 324.234 -386.69 41.3233 PRESSAVG: 46343500 -41.9836 -27.1635 -2.31747 -27.1635 4.24667 -45.3408 -2.31747 -45.3408 -14.2392 GPRESSAVG: 46343500 -42.4088 -27.0169 -0.554489 -27.4811 3.05171 -46.1904 -1.86185 -45.5487 -14.7305 TIMING: 46343500 CPU: 46399.9, 0.00894631/step Wall: 46399.9, 0.00894631/step, 9.08671 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46343500 1855.2924 10436.5303 6800.6922 82.0459 -67915.7753 -433.9271 0.0000 0.0000 21776.2028 -27398.9388 307.7305 -49175.1417 -27228.9023 309.4242 198.4123 199.7281 311026.9183 -17.3254 -18.0292 PRESSURE: 46344000 672.594 -0.420305 -207.111 -0.420305 247.252 26.3331 -207.111 26.3331 590.228 GPRESSURE: 46344000 734.285 31.0656 -340.215 -82.7212 326.172 116.849 -250.249 190.465 532.067 PRESSAVG: 46344000 -91.9492 -16.3095 -52.2013 -16.3095 48.803 -52.6745 -52.2013 -52.6745 34.4413 GPRESSAVG: 46344000 -92.8221 -18.3673 -53.7825 -14.6737 47.6752 -53.2977 -50.0364 -51.3153 35.2896 TIMING: 46344000 CPU: 46404.4, 0.00891983/step Wall: 46404.4, 0.00891983/step, 9.05858 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46344000 1810.8305 10323.0624 6849.4995 83.4702 -67836.3866 -429.0211 0.0000 0.0000 21873.3290 -27325.2161 309.1031 -49198.5451 -27154.2892 309.4558 503.3580 530.8416 309563.1913 -2.9016 -3.2858 PRESSURE: 46344500 -325.817 -259.437 -121.589 -259.437 -660.819 -78.1059 -121.589 -78.1059 -457.38 GPRESSURE: 46344500 -177.464 -189.933 -118.845 -225.528 -610.578 -114.194 -57.6758 -39.2297 -575.72 PRESSAVG: 46344500 -34.8881 4.62122 58.3043 4.62122 -10.4822 -29.0349 58.3043 -29.0349 30.8747 GPRESSAVG: 46344500 -35.5563 4.2457 59.49 4.39732 -11.9331 -28.7064 58.2782 -29.2968 29.6563 TIMING: 46344500 CPU: 46408.9, 0.00899504/step Wall: 46408.9, 0.00899504/step, 9.13372 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46344500 1915.9669 10199.5485 6871.9620 96.6978 -67680.8821 -777.0034 0.0000 0.0000 21929.1657 -27444.5446 309.8921 -49373.7103 -27266.3754 309.5389 -481.3386 -454.5872 310024.0846 -4.8319 -5.9444 LDB: ============= START OF LOAD BALANCING ============== 46410.8 LDB: ============== END OF LOAD BALANCING =============== 46410.8 LDB: =============== DONE WITH MIGRATION ================ 46410.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46411.2 LDB: Largest compute 280 load 0.039677 is 13.1% of average load 0.302962 LDB: Average compute 0.011400 is 3.8% of average load 0.302962 LDB: TIME 46411.2 LOAD: AVG 0.302962 MAX 0.327201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46411.2 LOAD: AVG 0.302962 MAX 0.327201 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46411.2 LOAD: AVG 0.302962 MAX 0.32085 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46411.2 LDB: =============== DONE WITH MIGRATION ================ 46411.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46345000 WRITING COORDINATES TO RESTART FILE AT STEP 46345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46345000 -592.887 -182.321 -137.531 -182.321 -451.391 635.986 -137.531 635.986 77.4665 GPRESSURE: 46345000 -376.244 -196.358 -160.877 -255.378 -490.278 543.159 40.5393 603.462 -12.4445 PRESSAVG: 46345000 13.1086 -3.11343 11.4862 -3.11343 -49.6877 -30.598 11.4862 -30.598 0.360733 GPRESSAVG: 46345000 13.373 -0.941083 12.431 -3.83077 -51.1811 -30.9011 10.7738 -32.0626 -0.260078 TIMING: 46345000 CPU: 46413.4, 0.00901574/step Wall: 46413.4, 0.00901574/step, 9.15348 hours remaining, 3762.855469 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: 46345000 1885.8876 10328.2753 6852.8817 84.2207 -67766.6736 -669.2951 0.0000 0.0000 21888.9389 -27395.7643 309.3236 -49284.7033 -27225.9566 309.4994 -322.2703 -292.9891 310530.7496 -12.0728 -12.6894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46345000 PRESSURE: 46345500 -238.705 153.174 261.762 153.174 192.373 -206.141 261.762 -206.141 -485.394 GPRESSURE: 46345500 -245.147 -17.2127 195.44 210.311 152.402 -128.496 220.034 -264.789 -376.08 PRESSAVG: 46345500 -10.5898 35.295 -1.14458 35.295 -12.5782 6.91256 -1.14458 6.91256 -6.89959 GPRESSAVG: 46345500 -11.0049 35.9822 0.347516 32.6812 -12.2333 8.89548 -1.36243 4.81599 -6.58126 TIMING: 46345500 CPU: 46417.8, 0.00892713/step Wall: 46417.8, 0.00892713/step, 9.06227 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46345500 1876.3756 10356.9029 6867.1930 86.3963 -67626.4058 -672.3501 0.0000 0.0000 21979.8359 -27132.0522 310.6082 -49111.8882 -26959.7755 310.5296 -177.2421 -156.2751 312240.7808 -10.0225 -9.9398 PRESSURE: 46346000 14.6808 164.167 173.459 164.167 -299.052 -27.7725 173.459 -27.7725 -778.656 GPRESSURE: 46346000 -119.851 313.678 116.598 176.851 -143.809 -201.768 291.407 -58.8485 -780.525 PRESSAVG: 46346000 -38.374 -24.9431 -41.4558 -24.9431 4.37806 -4.90025 -41.4558 -4.90025 -20.18 GPRESSAVG: 46346000 -38.3 -22.2693 -42.3156 -22.8716 3.72288 -5.54123 -39.5653 -5.21425 -20.7582 TIMING: 46346000 CPU: 46422.3, 0.00902286/step Wall: 46422.3, 0.00902286/step, 9.1582 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46346000 1895.0851 10469.3099 6823.4272 88.7184 -67784.7764 -686.7292 0.0000 0.0000 22105.0351 -27089.9300 312.3774 -49194.9651 -26918.5451 310.9155 -354.3422 -348.0616 310734.0572 -18.0586 -18.4451 LDB: ============= START OF LOAD BALANCING ============== 46425.2 LDB: ============== END OF LOAD BALANCING =============== 46425.2 LDB: =============== DONE WITH MIGRATION ================ 46425.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46425.5 LDB: Largest compute 280 load 0.036459 is 12.2% of average load 0.299972 LDB: Average compute 0.011346 is 3.8% of average load 0.299972 LDB: TIME 46425.6 LOAD: AVG 0.299972 MAX 0.327511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46425.6 LOAD: AVG 0.299972 MAX 0.327511 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46425.6 LOAD: AVG 0.299972 MAX 0.317281 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46425.6 LDB: =============== DONE WITH MIGRATION ================ 46425.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46346500 295.812 154.68 189.472 154.68 37.3794 54.9167 189.472 54.9167 708.705 GPRESSURE: 46346500 238.775 93.1796 203.295 18.1941 134.002 55.3951 248.987 88.8003 724.793 PRESSAVG: 46346500 42.3332 -18.8594 36.5198 -18.8594 -40.1817 7.06696 36.5198 7.06696 -17.4032 GPRESSAVG: 46346500 40.7057 -19.9901 37.9613 -21.5974 -37.7045 5.7902 34.6861 9.5626 -17.7511 TIMING: 46346500 CPU: 46426.9, 0.00904387/step Wall: 46426.9, 0.00904387/step, 9.17827 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46346500 1897.3578 10395.4758 6846.7551 84.9710 -67509.1743 -692.4927 0.0000 0.0000 21983.0390 -26994.0683 310.6534 -48977.1073 -26810.1561 312.0679 347.2987 365.8566 310963.6763 -5.0839 -4.9167 PRESSURE: 46347000 456.233 38.4822 329.432 38.4822 -585.276 26.2612 329.432 26.2612 520.244 GPRESSURE: 46347000 529.596 163.996 245.516 -63.5822 -438.203 61.231 135.34 -140.694 341.164 PRESSAVG: 46347000 34.335 26.4977 5.43847 26.4977 -43.6456 35.6533 5.43847 35.6533 -12.3903 GPRESSAVG: 46347000 33.8587 25.7209 4.24289 27.1908 -43.2418 36.2279 7.22439 34.9336 -11.4332 TIMING: 46347000 CPU: 46431.3, 0.0089342/step Wall: 46431.3, 0.0089342/step, 9.06573 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46347000 1868.3148 10398.0144 6747.7588 83.9052 -67995.1089 -485.3538 0.0000 0.0000 21965.8566 -27416.6129 310.4106 -49382.4695 -27241.7454 311.0182 130.4002 144.1857 310325.7250 -7.2336 -6.9388 PRESSURE: 46347500 298.413 -5.7832 99.7721 -5.7832 -171.094 -312.75 99.7721 -312.75 512.684 GPRESSURE: 46347500 347.638 -17.1998 42.2201 -92.1962 -215.615 -478.764 -33.1601 -161.151 540.72 PRESSAVG: 46347500 -49.2965 -57.7896 -3.64659 -57.7896 38.4723 -44.4514 -3.64659 -44.4514 8.29089 GPRESSAVG: 46347500 -47.1654 -58.5646 -3.6046 -58.5979 37.3384 -44.3574 -3.85317 -42.6167 6.09399 TIMING: 46347500 CPU: 46435.8, 0.0089086/step Wall: 46435.8, 0.0089086/step, 9.03851 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46347500 1868.2799 10315.0563 6854.0360 80.5670 -67914.5303 -503.0756 0.0000 0.0000 22050.7734 -27248.8934 311.6106 -49299.6668 -27072.1522 310.2254 213.3342 224.2477 311649.5727 -0.8445 -1.2443 LDB: ============= START OF LOAD BALANCING ============== 46439.5 LDB: ============== END OF LOAD BALANCING =============== 46439.5 LDB: =============== DONE WITH MIGRATION ================ 46439.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46439.9 LDB: Largest compute 280 load 0.039869 is 13.2% of average load 0.300986 LDB: Average compute 0.011361 is 3.8% of average load 0.300986 LDB: TIME 46439.9 LOAD: AVG 0.300986 MAX 0.328974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46439.9 LOAD: AVG 0.300986 MAX 0.328974 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46439.9 LOAD: AVG 0.300986 MAX 0.318315 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46439.9 LDB: =============== DONE WITH MIGRATION ================ 46439.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46348000 407.937 -388.861 227.76 -388.861 -409.616 66.9211 227.76 66.9211 -101.52 GPRESSURE: 46348000 388.558 -364.322 245.712 -203.973 -277.983 66.0173 73.0218 149.742 -175.678 PRESSAVG: 46348000 10.2098 -23.2446 -13.0422 -23.2446 -46.1398 -2.0247 -13.0422 -2.0247 -22.5127 GPRESSAVG: 46348000 9.50945 -21.3325 -13.4576 -22.4471 -44.1226 -1.94178 -13.5783 -2.26568 -23.7805 TIMING: 46348000 CPU: 46440.3, 0.0089414/step Wall: 46440.3, 0.0089414/step, 9.07055 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46348000 1832.6228 10443.6443 6862.6993 82.9019 -67778.0535 -666.6329 0.0000 0.0000 21976.6703 -27246.1479 310.5634 -49222.8182 -27068.5503 309.7788 -34.3994 -21.7010 311038.7699 -19.4809 -19.4645 PRESSURE: 46348500 20.4175 251.902 -650.938 251.902 -277.641 174.528 -650.938 174.528 76.2987 GPRESSURE: 46348500 144.271 341.148 -561.902 184.602 -331.641 85.1306 -584.099 -43.1489 82.4614 PRESSAVG: 46348500 22.2594 -18.0918 17.4184 -18.0918 -5.18082 -74.8334 17.4184 -74.8334 -4.60047 GPRESSAVG: 46348500 21.6632 -19.1903 16.8624 -17.9143 -6.50364 -76.7189 16.6646 -73.5771 -4.30121 TIMING: 46348500 CPU: 46444.7, 0.00894887/step Wall: 46444.7, 0.00894887/step, 9.07689 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46348500 1837.6563 10380.0688 6819.2253 85.0282 -67591.8251 -789.6459 0.0000 0.0000 21868.7462 -27390.7462 309.0383 -49259.4924 -27216.7830 310.6443 -60.3081 -34.9693 309985.1385 4.1594 3.6195 PRESSURE: 46349000 -149.097 450.036 -156.8 450.036 263.874 149.999 -156.8 149.999 -246.76 GPRESSURE: 46349000 -117.786 395.382 -182.366 286.682 151.749 -1.08782 -144.187 225.056 -178.056 PRESSAVG: 46349000 0.75601 55.6817 -6.68271 55.6817 -30.1635 -14.0912 -6.68271 -14.0912 -6.74005 GPRESSAVG: 46349000 1.28299 56.225 -6.26975 58.2167 -31.1884 -13.1941 -6.5542 -13.843 -6.13131 TIMING: 46349000 CPU: 46449.2, 0.00893325/step Wall: 46449.2, 0.00893325/step, 9.0598 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46349000 1893.4811 10432.3275 6852.3282 78.1156 -67676.5618 -718.8511 0.0000 0.0000 22092.9302 -27046.2302 312.2064 -49139.1604 -26865.8612 309.9819 -43.9940 -48.0310 309864.9434 -12.0492 -12.0122 LDB: ============= START OF LOAD BALANCING ============== 46453.8 LDB: ============== END OF LOAD BALANCING =============== 46453.8 LDB: =============== DONE WITH MIGRATION ================ 46453.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46454.2 LDB: Largest compute 280 load 0.041579 is 13.8% of average load 0.302358 LDB: Average compute 0.011403 is 3.8% of average load 0.302358 LDB: TIME 46454.2 LOAD: AVG 0.302358 MAX 0.327526 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46454.2 LOAD: AVG 0.302358 MAX 0.327526 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46454.2 LOAD: AVG 0.302358 MAX 0.319111 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46454.2 LDB: =============== DONE WITH MIGRATION ================ 46454.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46349500 -227.592 22.1418 8.35194 22.1418 135.521 -123.506 8.35194 -123.506 429.382 GPRESSURE: 46349500 -67.0583 -70.594 -96.7998 -74.7877 211.256 -108.368 -38.4219 30.4795 278.578 PRESSAVG: 46349500 -6.22083 -5.48567 -21.0811 -5.48567 46.328 -10.4003 -21.0811 -10.4003 -0.5799 GPRESSAVG: 46349500 -6.24652 -4.44755 -21.7967 -8.15898 46.7185 -11.6043 -21.7852 -10.2873 1.16099 TIMING: 46349500 CPU: 46453.7, 0.00900989/step Wall: 46453.7, 0.00900989/step, 9.13628 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46349500 1863.5961 10350.8598 6817.0188 92.0112 -67767.3502 -478.9907 0.0000 0.0000 21949.0041 -27173.8509 310.1725 -49122.8550 -26997.6769 311.1679 112.4368 140.9255 311044.6113 13.1758 13.8777 WRITING COORDINATES TO DCD FILE AT STEP 46350000 WRITING COORDINATES TO RESTART FILE AT STEP 46350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46350000 -325.54 34.0742 -78.1653 34.0742 -297.912 266.736 -78.1653 266.736 -553.775 GPRESSURE: 46350000 -255.415 21.8739 -27.9306 165.389 -335.647 160.668 55.3657 337.929 -499.268 PRESSAVG: 46350000 12.2261 -38.6228 14.0672 -38.6228 -3.86591 58.8497 14.0672 58.8497 -0.489913 GPRESSAVG: 46350000 12.3277 -41.0187 13.2531 -39.5529 -3.64006 60.393 16.9152 57.8349 -0.154144 TIMING: 46350000 CPU: 46458.2, 0.00899172/step Wall: 46458.2, 0.00899172/step, 9.11661 hours remaining, 3762.855469 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: 46350000 1827.9030 10327.0735 6802.9350 84.1426 -67904.5082 -388.2643 0.0000 0.0000 22097.2287 -27153.4898 312.2671 -49250.7185 -26972.7646 310.7307 -392.4087 -363.4434 312488.7731 2.6234 2.8445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46350000 PRESSURE: 46350500 154.412 315.904 -16.0571 315.904 70.3314 130.617 -16.0571 130.617 -757.767 GPRESSURE: 46350500 97.897 172.445 -188.47 183.484 -24.6647 259.203 225.817 12.7816 -558.923 PRESSAVG: 46350500 11.2909 -47.7854 -67.4772 -47.7854 26.3633 19.1656 -67.4772 19.1656 -30.0313 GPRESSAVG: 46350500 13.0296 -47.8469 -68.1559 -47.2397 27.0087 19.51 -66.1499 20.9804 -29.8726 TIMING: 46350500 CPU: 46462.7, 0.0089507/step Wall: 46462.7, 0.0089507/step, 9.07377 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46350500 1881.2815 10214.0539 6809.7733 82.8696 -67680.6403 -484.6400 0.0000 0.0000 21708.3612 -27468.9408 306.7718 -49177.3020 -27300.6151 310.1493 -177.6747 -161.8968 311601.6461 2.5410 3.3886 LDB: ============= START OF LOAD BALANCING ============== 46468.2 LDB: ============== END OF LOAD BALANCING =============== 46468.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46468.2 LDB: ============= START OF LOAD BALANCING ============== 46468.5 LDB: Largest compute 123 load 0.035782 is 11.9% of average load 0.300478 LDB: Average compute 0.011340 is 3.8% of average load 0.300478 LDB: TIME 46468.5 LOAD: AVG 0.300478 MAX 0.321952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46468.5 LOAD: AVG 0.300478 MAX 0.321952 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46468.5 LOAD: AVG 0.300478 MAX 0.317527 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46468.5 LDB: =============== DONE WITH MIGRATION ================ 46468.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46351000 215.942 172.092 64.6714 172.092 136.104 109.417 64.6714 109.417 62.7208 GPRESSURE: 46351000 150.1 53.7121 245.01 163.614 279.956 133.554 -76.9712 218.041 61.51 PRESSAVG: 46351000 26.709 34.395 5.3539 34.395 2.57768 16.3586 5.3539 16.3586 37.607 GPRESSAVG: 46351000 27.1819 33.5732 4.43541 35.4659 1.4694 17.1946 6.17384 16.706 38.7868 TIMING: 46351000 CPU: 46467.1, 0.00894697/step Wall: 46467.1, 0.00894697/step, 9.06875 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46351000 1833.4869 10368.0077 6804.1672 87.3304 -67845.1115 -603.9392 0.0000 0.0000 21887.0365 -27469.0220 309.2968 -49356.0585 -27292.2480 309.5727 138.2556 163.8555 310592.7803 22.2979 22.4794 PRESSURE: 46351500 -283.316 263.235 -86.9026 263.235 82.4928 74.4827 -86.9026 74.4827 153.809 GPRESSURE: 46351500 -358.197 228.602 -153.26 150.911 126.772 -17.8759 -243.563 44.2693 242.999 PRESSAVG: 46351500 -28.3824 -0.717006 -47.7876 -0.717006 25.5972 0.915879 -47.7876 0.91588 -49.455 GPRESSAVG: 46351500 -27.8121 -1.05482 -47.1351 0.0557863 25.1281 0.508445 -48.3737 -0.539512 -48.8121 TIMING: 46351500 CPU: 46471.6, 0.00896537/step Wall: 46471.6, 0.00896537/step, 9.08615 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46351500 1891.3566 10374.6789 6830.0568 81.0780 -67840.5156 -600.4159 0.0000 0.0000 21873.8607 -27389.9004 309.1106 -49263.7611 -27222.2039 309.0998 -15.6713 3.8581 310369.9094 -17.4134 -17.1654 PRESSURE: 46352000 557.298 -133.767 -25.8022 -133.767 275.848 248.697 -25.8022 248.697 -150.726 GPRESSURE: 46352000 472.121 -61.4643 -5.59758 -160.659 364.826 22.6622 259.697 192.028 -109.295 PRESSAVG: 46352000 -35.2534 -19.0085 4.53374 -19.0085 39.4877 -26.0848 4.53374 -26.0848 6.36496 GPRESSAVG: 46352000 -34.6709 -18.4637 1.4275 -21.1324 38.442 -25.308 4.42789 -25.8436 6.45094 TIMING: 46352000 CPU: 46476.1, 0.00895982/step Wall: 46476.1, 0.00895982/step, 9.07929 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46352000 1865.3462 10338.2362 6841.0595 75.1634 -68026.0171 -356.6791 0.0000 0.0000 21808.0366 -27454.8544 308.1804 -49262.8910 -27290.1669 309.4821 227.4731 242.5507 312074.9787 3.5331 3.4073 PRESSURE: 46352500 -366.076 -206.745 141.371 -206.745 -414.326 177.501 141.371 177.501 -369.664 GPRESSURE: 46352500 -407.492 -115.179 -49.7302 -200.983 -225.309 118.496 -66.057 173.823 -499.466 PRESSAVG: 46352500 29.8012 -38.33 -36.5092 -38.33 -81.1495 -13.3261 -36.5092 -13.3261 22.8274 GPRESSAVG: 46352500 28.933 -38.1239 -35.9127 -38.9148 -82.1065 -13.2454 -34.8196 -11.8779 22.8719 TIMING: 46352500 CPU: 46480.6, 0.00896788/step Wall: 46480.6, 0.00896788/step, 9.0862 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46352500 1870.6288 10286.0850 6838.7991 82.7120 -67556.0505 -797.4897 0.0000 0.0000 21786.4860 -27488.8293 307.8758 -49275.3153 -27318.0396 308.6004 -383.3554 -377.4226 310757.4623 -9.5070 -10.1005 LDB: ============= START OF LOAD BALANCING ============== 46482.5 LDB: ============== END OF LOAD BALANCING =============== 46482.5 LDB: =============== DONE WITH MIGRATION ================ 46482.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46482.9 LDB: Largest compute 108 load 0.039278 is 13.1% of average load 0.300341 LDB: Average compute 0.011363 is 3.8% of average load 0.300341 LDB: TIME 46482.9 LOAD: AVG 0.300341 MAX 0.322729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46482.9 LOAD: AVG 0.300341 MAX 0.322729 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46482.9 LOAD: AVG 0.300341 MAX 0.318339 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46482.9 LDB: =============== DONE WITH MIGRATION ================ 46482.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46353000 189.277 11.3275 -414.689 11.3275 -415.21 35.9695 -414.689 35.9695 786.162 GPRESSURE: 46353000 36.2805 77.8349 -408.882 -18.6757 -245.637 -182.736 -212.03 32.0242 829.621 PRESSAVG: 46353000 -46.3426 -49.4522 -66.0919 -49.4522 12.8227 -64.2761 -66.0919 -64.2761 -9.54403 GPRESSAVG: 46353000 -46.5221 -52.0041 -64.0415 -49.5485 13.7007 -65.1032 -64.2032 -61.87 -10.1923 TIMING: 46353000 CPU: 46485, 0.00891183/step Wall: 46485, 0.00891183/step, 9.02818 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46353000 1878.0436 10305.7488 6857.2292 74.3982 -67829.4843 -488.2867 0.0000 0.0000 21985.5102 -27216.8411 310.6883 -49202.3512 -27046.0010 309.6596 186.7430 206.7548 311185.4833 -14.3547 -14.3379 PRESSURE: 46353500 354.445 -122.871 -322.546 -122.871 -3.81512 279.179 -322.546 279.179 -168.308 GPRESSURE: 46353500 292.531 0.00709906 -305.66 55.0371 -23.8148 293.172 -285.233 46.6115 -71.9435 PRESSAVG: 46353500 52.8208 -59.3268 -12.5058 -59.3268 -33.9415 -70.8262 -12.5058 -70.8262 -13.6305 GPRESSAVG: 46353500 50.8322 -58.0557 -13.8897 -56.9736 -34.2678 -70.5796 -12.9799 -71.9164 -14.0756 TIMING: 46353500 CPU: 46489.5, 0.00891098/step Wall: 46489.5, 0.00891098/step, 9.02608 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46353500 1838.4718 10429.6301 6815.0553 86.5493 -67413.0204 -753.3213 0.0000 0.0000 22020.8244 -26975.8107 311.1874 -48996.6351 -26800.1387 310.9680 60.7739 65.5910 311735.1970 1.7496 0.8296 PRESSURE: 46354000 141.834 17.3279 -78.4654 17.3279 72.1382 -243.673 -78.4654 -243.673 129.777 GPRESSURE: 46354000 -22.5749 -59.2073 -4.43791 12.2103 36.4013 -200.177 -122.19 -198.729 368.006 PRESSAVG: 46354000 48.9782 -9.32469 37.6619 -9.32469 -77.7337 -22.1041 37.6619 -22.1041 -23.207 GPRESSAVG: 46354000 47.6725 -10.5471 38.3951 -9.27667 -77.9429 -20.6721 38.5697 -22.3587 -21.8972 TIMING: 46354000 CPU: 46494, 0.00891351/step Wall: 46494, 0.00891351/step, 9.0274 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46354000 1910.0223 10423.5511 6796.7515 79.0255 -67887.3109 -342.7639 0.0000 0.0000 22244.6036 -26776.1206 314.3497 -49020.7243 -26604.1044 312.0460 114.5832 127.2774 311599.8807 -17.3209 -17.3892 LDB: ============= START OF LOAD BALANCING ============== 46496.8 LDB: ============== END OF LOAD BALANCING =============== 46496.8 LDB: =============== DONE WITH MIGRATION ================ 46496.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46497.2 LDB: Largest compute 280 load 0.039287 is 13.0% of average load 0.301499 LDB: Average compute 0.011363 is 3.8% of average load 0.301499 LDB: TIME 46497.2 LOAD: AVG 0.301499 MAX 0.322933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46497.2 LOAD: AVG 0.301499 MAX 0.322933 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46497.2 LOAD: AVG 0.301499 MAX 0.318887 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46497.2 LDB: =============== DONE WITH MIGRATION ================ 46497.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46354500 11.1834 -222.434 298.68 -222.434 -182.951 101.408 298.68 101.408 -386.325 GPRESSURE: 46354500 118.768 -422.006 146.216 -178.021 -225.476 79.9072 185.942 22.26 -333.114 PRESSAVG: 46354500 44.3537 -10.1138 -0.192202 -10.1138 34.2239 6.94405 -0.192202 6.94405 -15.4021 GPRESSAVG: 46354500 44.6098 -10.7314 0.291526 -8.79848 35.9065 6.74749 -1.56278 5.79497 -17.6224 TIMING: 46354500 CPU: 46498.4, 0.00893064/step Wall: 46498.4, 0.00893064/step, 9.04351 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46354500 1836.7258 10348.8580 6857.8670 94.1627 -67480.1787 -702.2342 0.0000 0.0000 22062.9337 -26981.8658 311.7825 -49044.7995 -26804.8367 313.0829 -186.0309 -146.6076 311637.5802 21.0585 20.9646 WRITING COORDINATES TO DCD FILE AT STEP 46355000 WRITING COORDINATES TO RESTART FILE AT STEP 46355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46355000 286.647 -34.1394 16.5049 -34.1394 513.642 -288.593 16.5049 -288.593 -436.719 GPRESSURE: 46355000 256.971 -42.9137 -40.911 -72.2855 470.393 -352.432 -72.83 -156.047 -309.287 PRESSAVG: 46355000 69.3781 44.8589 -1.22712 44.8589 -3.92879 -14.8748 -1.22712 -14.8748 -6.40262 GPRESSAVG: 46355000 69.5058 44.9215 -2.73744 44.6758 -5.57797 -16.9776 0.36686 -13.8908 -6.14801 TIMING: 46355000 CPU: 46502.9, 0.00894568/step Wall: 46502.9, 0.00894567/step, 9.05749 hours remaining, 3762.855469 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: 46355000 1873.9311 10280.1117 6854.5027 79.6169 -67519.0996 -569.8481 0.0000 0.0000 22002.7201 -26998.0652 310.9315 -49000.7853 -26830.2977 311.4966 121.1899 139.3588 311572.0403 19.6822 19.2599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46355000 PRESSURE: 46355500 -384.157 -56.4256 -111.229 -56.4256 -335.471 -79.4783 -111.229 -79.4783 24.1697 GPRESSURE: 46355500 -296.071 73.3785 -11.2832 230.17 -183.281 15.0282 -232.874 -217.855 -60.8093 PRESSAVG: 46355500 14.5665 33.6402 2.45595 33.6402 -31.2468 -15.0853 2.45595 -15.0853 27.9002 GPRESSAVG: 46355500 13.8844 34.6553 3.35591 32.1301 -30.6945 -15.5422 0.994766 -14.7257 29.1049 TIMING: 46355500 CPU: 46507.3, 0.00888277/step Wall: 46507.3, 0.00888277/step, 8.99257 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46355500 1905.8112 10346.0860 6854.1009 75.7215 -67527.2614 -644.4224 0.0000 0.0000 22168.5076 -26821.4566 313.2744 -48989.9642 -26645.2085 311.8517 -231.8195 -180.0540 312003.9720 3.7399 4.0983 LDB: ============= START OF LOAD BALANCING ============== 46511.1 LDB: ============== END OF LOAD BALANCING =============== 46511.1 LDB: =============== DONE WITH MIGRATION ================ 46511.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46511.4 LDB: Largest compute 80 load 0.037005 is 12.3% of average load 0.300658 LDB: Average compute 0.011339 is 3.8% of average load 0.300658 LDB: TIME 46511.4 LOAD: AVG 0.300658 MAX 0.335686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46511.4 LOAD: AVG 0.300658 MAX 0.335686 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46511.4 LOAD: AVG 0.300658 MAX 0.318146 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46511.4 LDB: =============== DONE WITH MIGRATION ================ 46511.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46356000 -333.322 -214.221 -0.26909 -214.221 -197.944 101.455 -0.26909 101.455 -396.145 GPRESSURE: 46356000 -268.229 -57.7934 -101.567 18.3804 -252.339 210.674 -21.0194 -120.899 -287.118 PRESSAVG: 46356000 -1.58384 14.2433 -66.2126 14.2433 -19.1734 -6.22381 -66.2126 -6.22381 -11.5712 GPRESSAVG: 46356000 -2.53716 15.0661 -67.9916 16.5219 -17.9981 -4.97458 -64.5898 -6.94675 -11.9056 TIMING: 46356000 CPU: 46511.8, 0.00894247/step Wall: 46511.8, 0.00894247/step, 9.05177 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46356000 1905.3200 10286.3311 6911.2842 82.9578 -67607.5942 -608.8363 0.0000 0.0000 21796.6163 -27233.9211 308.0190 -49030.5374 -27070.0685 311.4763 -309.1373 -269.2288 312995.3468 -10.7761 -10.8136 PRESSURE: 46356500 529.387 -102.215 -138.024 -102.215 -6.5814 -59.1705 -138.024 -59.1705 -120.3 GPRESSURE: 46356500 543.257 102.184 -151.131 -269.209 69.9561 11.2175 -104.111 -106.495 -123.753 PRESSAVG: 46356500 -38.8146 19.2028 -0.678694 19.2028 19.4191 -17.3065 -0.678694 -17.3065 -18.5765 GPRESSAVG: 46356500 -38.4758 19.9596 -0.579911 18.5408 19.2743 -17.7218 1.2399 -17.1442 -19.382 TIMING: 46356500 CPU: 46516.2, 0.00885016/step Wall: 46516.2, 0.00885015/step, 8.95709 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46356500 1824.3129 10312.3556 6878.3375 93.5864 -67841.5021 -465.0992 0.0000 0.0000 22029.9101 -27168.0988 311.3158 -49198.0090 -26994.8558 310.4995 134.1684 163.1536 311484.4702 -12.6573 -12.8612 PRESSURE: 46357000 17.4807 244.27 -99.2283 244.27 -462.36 26.8988 -99.2283 26.8988 -309.875 GPRESSURE: 46357000 -82.4185 374.137 -62.0623 384.964 -374.275 -48.0238 -227.337 162.284 -239.803 PRESSAVG: 46357000 83.9323 25.5852 -8.15432 25.5852 -60.8864 -20.8491 -8.15432 -20.8491 -42.9656 GPRESSAVG: 46357000 82.5884 24.0967 -5.85336 25.0584 -61.684 -20.1279 -8.10012 -22.7118 -42.2123 TIMING: 46357000 CPU: 46520.7, 0.00890801/step Wall: 46520.7, 0.00890801/step, 9.01441 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46357000 1815.3614 10383.7018 6854.1674 80.0130 -67739.8457 -682.7321 0.0000 0.0000 21946.9819 -27342.3523 310.1439 -49289.3342 -27166.2558 309.8476 -251.5847 -232.1657 312592.5339 -6.6399 -7.1026 LDB: ============= START OF LOAD BALANCING ============== 46525.3 LDB: ============== END OF LOAD BALANCING =============== 46525.3 LDB: =============== DONE WITH MIGRATION ================ 46525.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46525.7 LDB: Largest compute 280 load 0.036410 is 12.1% of average load 0.300250 LDB: Average compute 0.011332 is 3.8% of average load 0.300250 LDB: TIME 46525.7 LOAD: AVG 0.30025 MAX 0.325554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46525.7 LOAD: AVG 0.30025 MAX 0.325554 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46525.7 LOAD: AVG 0.30025 MAX 0.317515 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46525.7 LDB: =============== DONE WITH MIGRATION ================ 46525.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46357500 124.492 397.649 -267.807 397.649 400.988 -230.182 -267.807 -230.182 -375.93 GPRESSURE: 46357500 185.352 200.057 -322.67 248.618 341.528 -69.3144 -258.961 -301.379 -345.525 PRESSAVG: 46357500 10.8568 7.02805 -27.2231 7.02805 -42.5053 33.6911 -27.2231 33.6911 -5.86477 GPRESSAVG: 46357500 11.016 8.14114 -27.8584 6.32926 -42.9837 33.1362 -27.0916 35.4043 -5.98835 TIMING: 46357500 CPU: 46525.2, 0.00892782/step Wall: 46525.2, 0.00892782/step, 9.03322 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46357500 1871.8405 10328.4664 6769.2913 68.3879 -67697.0352 -551.6068 0.0000 0.0000 21897.4025 -27313.2534 309.4433 -49210.6559 -27150.0679 309.4026 49.8499 60.4517 311810.4296 -12.5044 -12.6520 PRESSURE: 46358000 -413.24 194.547 145.13 194.547 2.38323 -93.6577 145.13 -93.6577 -415.914 GPRESSURE: 46358000 -390.335 33.3215 -122.839 107.887 -46.5771 -146.005 153.364 -80.8465 -349.249 PRESSAVG: 46358000 11.5822 59.8815 4.56011 59.8815 -13.1044 -28.9472 4.56011 -28.9472 -31.461 GPRESSAVG: 46358000 11.688 62.4006 5.09567 58.0238 -12.8996 -29.0628 4.76122 -30.1142 -32.9821 TIMING: 46358000 CPU: 46529.6, 0.00890191/step Wall: 46529.6, 0.00890191/step, 9.00577 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46358000 1872.4931 10370.1392 6841.2945 84.1426 -67725.0547 -591.8063 0.0000 0.0000 21858.8651 -27289.9263 308.8987 -49148.7914 -27121.1657 309.8440 -275.5904 -262.0537 311612.6977 -10.9944 -11.3979 PRESSURE: 46358500 385.969 61.2882 -699.736 61.2882 -320.592 -274.853 -699.736 -274.853 -299.354 GPRESSURE: 46358500 257.216 89.9496 -490.729 -71.4971 -153.963 4.0112 -608.548 -406.765 -282.961 PRESSAVG: 46358500 44.281 -24.3838 16.6785 -24.3838 -44.9744 -42.0417 16.6785 -42.0417 11.9286 GPRESSAVG: 46358500 42.748 -23.4174 16.3455 -23.3758 -44.2774 -39.4845 15.565 -42.7179 12.7098 TIMING: 46358500 CPU: 46534, 0.00887313/step Wall: 46534, 0.00887313/step, 8.97542 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46358500 1859.8569 10337.1356 6853.7010 92.3424 -67623.6185 -767.9398 0.0000 0.0000 21989.6150 -27258.9074 310.7464 -49248.5224 -27076.1642 310.8997 -77.9927 -59.9028 310595.8403 3.7451 3.7268 LDB: ============= START OF LOAD BALANCING ============== 46539.6 LDB: ============== END OF LOAD BALANCING =============== 46539.6 LDB: =============== DONE WITH MIGRATION ================ 46539.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46539.9 LDB: Largest compute 2566 load 0.036791 is 12.2% of average load 0.301226 LDB: Average compute 0.011341 is 3.8% of average load 0.301226 LDB: TIME 46539.9 LOAD: AVG 0.301226 MAX 0.332556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46539.9 LOAD: AVG 0.301226 MAX 0.332556 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46539.9 LOAD: AVG 0.301226 MAX 0.317207 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46539.9 LDB: =============== DONE WITH MIGRATION ================ 46539.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46359000 -338.646 157.034 -267.322 157.034 -339.979 -19.0193 -267.322 -19.0193 -263.694 GPRESSURE: 46359000 -410.83 107.695 -137.056 0.0370033 -107.22 -201.159 -217.541 30.1272 -299.63 PRESSAVG: 46359000 65.0221 -66.6877 17.0883 -66.6877 -7.92919 -72.1092 17.0883 -72.1092 3.89526 GPRESSAVG: 46359000 63.3883 -64.0172 16.5672 -69.0696 -6.98263 -73.6463 18.2292 -71.2272 4.212 TIMING: 46359000 CPU: 46538.5, 0.00899061/step Wall: 46538.5, 0.00899061/step, 9.093 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46359000 1849.2152 10341.5221 6855.2130 85.0362 -67854.8735 -490.2273 0.0000 0.0000 21991.3014 -27222.8128 310.7702 -49214.1142 -27047.2577 310.4939 -314.1063 -272.5598 312621.0401 20.3294 20.2059 PRESSURE: 46359500 -224.069 -231.563 176.064 -231.563 -365.215 -258.433 176.064 -258.433 -32.9853 GPRESSURE: 46359500 -226.683 -180.685 208.811 -152.118 -276.493 -236.491 45.5928 -81.8252 -19.2144 PRESSAVG: 46359500 36.89 -12.5687 -18.1827 -12.5687 -74.1527 -77.7803 -18.1827 -77.7803 -34.3483 GPRESSAVG: 46359500 38.8538 -13.8058 -17.7632 -11.0856 -73.244 -77.9245 -18.3483 -79.1977 -36.1395 TIMING: 46359500 CPU: 46543, 0.0088288/step Wall: 46543, 0.0088288/step, 8.92813 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46359500 1887.4659 10455.9940 6861.0755 94.2607 -67546.9328 -812.6846 0.0000 0.0000 22020.1525 -27040.6687 311.1779 -49060.8213 -26868.4059 310.3927 -207.4232 -174.1301 312217.0583 -23.8703 -23.5099 WRITING COORDINATES TO DCD FILE AT STEP 46360000 WRITING COORDINATES TO RESTART FILE AT STEP 46360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46360000 -623.728 143.414 -97.7042 143.414 -407.078 -300.847 -97.7042 -300.847 14.795 GPRESSURE: 46360000 -604.987 108.368 -61.0843 34.2618 -418.728 -352.179 4.80612 -368.636 93.9312 PRESSAVG: 46360000 58.552 7.45506 -18.6236 7.45506 -49.6127 -21.4204 -18.6236 -21.4204 -13.9287 GPRESSAVG: 46360000 57.3706 7.58735 -19.4024 7.93107 -48.4538 -21.7851 -17.8006 -22.2701 -13.4827 TIMING: 46360000 CPU: 46547.4, 0.00885941/step Wall: 46547.4, 0.00885941/step, 8.95785 hours remaining, 3762.855469 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: 46360000 1806.0747 10325.0075 6839.9112 79.9231 -67526.8122 -713.0552 0.0000 0.0000 21589.8648 -27599.0860 305.0973 -49188.9508 -27432.1328 308.9758 -338.6703 -309.9277 312792.9341 -1.6631 -1.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46360000 PRESSURE: 46360500 -67.1408 275.929 73.556 275.929 161.551 -127.93 73.556 -127.93 106.052 GPRESSURE: 46360500 -41.6994 338.624 150.812 300.237 283.577 -117.252 156.949 -155.859 -39.1203 PRESSAVG: 46360500 -12.8436 -37.3693 3.1177 -37.3693 -26.5097 -21.3742 3.1177 -21.3742 9.44476 GPRESSAVG: 46360500 -14.3662 -38.0726 1.83546 -36.106 -26.4047 -20.502 3.98768 -23.0998 9.00917 TIMING: 46360500 CPU: 46551.9, 0.0089452/step Wall: 46551.9, 0.0089452/step, 9.04335 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46360500 1823.1841 10222.8216 6843.9745 83.2043 -67587.4812 -611.0123 0.0000 0.0000 21888.1352 -27337.1738 309.3123 -49225.3090 -27158.2858 308.3955 66.8209 67.5856 311599.9981 -9.9695 -10.5872 LDB: ============= START OF LOAD BALANCING ============== 46553.8 LDB: ============== END OF LOAD BALANCING =============== 46553.8 LDB: =============== DONE WITH MIGRATION ================ 46553.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46554.2 LDB: Largest compute 280 load 0.038927 is 12.9% of average load 0.301425 LDB: Average compute 0.011326 is 3.8% of average load 0.301425 LDB: TIME 46554.2 LOAD: AVG 0.301425 MAX 0.331211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46554.2 LOAD: AVG 0.301425 MAX 0.331211 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46554.2 LOAD: AVG 0.301425 MAX 0.319276 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46554.2 LDB: =============== DONE WITH MIGRATION ================ 46554.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46361000 -328.374 -65.4636 54.3714 -65.4636 -10.9831 396.208 54.3714 396.208 -406.873 GPRESSURE: 46361000 -313.78 -208.166 -38.0967 -83.002 66.8572 402.244 154.129 454.972 -484.103 PRESSAVG: 46361000 18.0379 -16.1804 7.71783 -16.1804 -37.6812 2.05396 7.71783 2.05396 18.2365 GPRESSAVG: 46361000 18.8795 -15.1703 7.90509 -17.8707 -39.2011 2.16716 9.52888 4.21842 19.6583 TIMING: 46361000 CPU: 46556.3, 0.00891621/step Wall: 46556.3, 0.00891621/step, 9.01281 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46361000 1887.4922 10325.3277 6797.7885 78.0068 -67578.0879 -755.0986 0.0000 0.0000 21912.2335 -27332.3378 309.6528 -49244.5713 -27158.3642 309.3214 -248.7433 -243.6753 310713.4362 -0.4689 -0.2211 PRESSURE: 46361500 55.973 -240.628 -5.005 -240.628 -704.661 212.581 -5.005 212.581 86.3711 GPRESSURE: 46361500 89.361 -124.662 11.4851 -234.563 -595.328 198.701 -159.803 247.554 19.0764 PRESSAVG: 46361500 44.0644 4.918 -34.2472 4.918 -12.7803 18.3738 -34.2472 18.3738 24.5826 GPRESSAVG: 46361500 44.067 3.55956 -33.8846 6.67986 -13.2679 21.0805 -33.6946 17.4384 25.0524 TIMING: 46361500 CPU: 46560.7, 0.00887222/step Wall: 46560.7, 0.00887222/step, 8.9671 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46361500 1876.6406 10364.3523 6823.3911 92.4096 -67530.5881 -688.8740 0.0000 0.0000 21959.5259 -27103.1427 310.3211 -49062.6686 -26931.6762 310.7523 -187.4389 -162.2969 312401.4774 18.6222 18.6171 PRESSURE: 46362000 101.358 -125.448 -225.777 -125.448 99.5991 253.249 -225.777 253.249 -161.439 GPRESSURE: 46362000 115.827 -100.292 -338.989 -58.4145 6.34494 170.22 -268.636 304.689 -119.439 PRESSAVG: 46362000 63.0807 41.5765 16.014 41.5765 -82.7304 12.3589 16.014 12.3589 -33.9237 GPRESSAVG: 46362000 60.3153 41.2732 16.1477 40.4458 -82.3021 14.608 14.8318 10.9832 -34.0956 TIMING: 46362000 CPU: 46565.2, 0.00890193/step Wall: 46565.2, 0.00890193/step, 8.9959 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46362000 1812.0332 10391.5539 6841.2883 91.9371 -67829.7729 -489.4994 0.0000 0.0000 21743.6555 -27438.8043 307.2706 -49182.4597 -27272.0877 309.8214 13.1727 0.9107 311359.4698 -17.8578 -18.6941 LDB: ============= START OF LOAD BALANCING ============== 46568 LDB: ============== END OF LOAD BALANCING =============== 46568 LDB: =============== DONE WITH MIGRATION ================ 46568 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46568.4 LDB: Largest compute 280 load 0.039674 is 13.1% of average load 0.301935 LDB: Average compute 0.011391 is 3.8% of average load 0.301935 LDB: TIME 46568.4 LOAD: AVG 0.301935 MAX 0.320819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46568.4 LOAD: AVG 0.301935 MAX 0.320819 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46568.4 LOAD: AVG 0.301935 MAX 0.320022 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46568.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46568.4 PRESSURE: 46362500 73.1447 474.591 63.4698 474.591 -325.726 -41.8434 63.4698 -41.8434 44.6624 GPRESSURE: 46362500 -6.9151 478.721 202.053 509.327 -322.169 204.669 -4.34791 -127.354 143.221 PRESSAVG: 46362500 72.2229 -3.99717 -12.3779 -3.99717 -95.5377 -38.3343 -12.3779 -38.3343 6.89798 GPRESSAVG: 46362500 73.9447 -6.60438 -12.887 -2.789 -97.165 -39.2425 -11.1192 -35.3492 6.38051 TIMING: 46362500 CPU: 46569.7, 0.00893816/step Wall: 46569.7, 0.00893816/step, 9.03126 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46362500 1840.4074 10243.9054 6835.8939 77.7791 -67725.0431 -599.2297 0.0000 0.0000 21874.2419 -27452.0451 309.1160 -49326.2870 -27279.7377 308.4132 -69.3062 -61.9545 310982.4176 -5.4723 -5.6133 PRESSURE: 46363000 348.772 413.669 250.434 413.669 -386.229 366.079 250.434 366.079 106.841 GPRESSURE: 46363000 382.441 413.129 311.362 387.073 -287.658 275.928 198.926 267.311 21.6008 PRESSAVG: 46363000 16.2642 42.0638 -11.6605 42.0638 -19.2784 -5.22617 -11.6605 -5.22617 -34.0567 GPRESSAVG: 46363000 15.913 42.4625 -10.6328 40.2362 -17.5888 -7.43691 -12.5411 -4.23805 -34.5977 TIMING: 46363000 CPU: 46574.1, 0.00889206/step Wall: 46574.1, 0.00889206/step, 8.98345 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46363000 1837.5314 10352.5716 6803.8221 71.9341 -68024.6697 -454.8893 0.0000 0.0000 21982.4910 -27431.2088 310.6457 -49413.6998 -27259.0416 309.1555 23.1279 38.7947 310722.3027 -12.3570 -12.0912 PRESSURE: 46363500 415.977 19.8573 16.7291 19.8573 101.628 146.444 16.7291 146.444 -212.444 GPRESSURE: 46363500 337.554 25.6643 -162.944 181.459 309.058 198.115 75.6334 53.0956 -236.891 PRESSAVG: 46363500 -26.4025 -42.5046 7.36395 -42.5046 29.2419 -29.1477 7.36395 -29.1477 42.3134 GPRESSAVG: 46363500 -26.7123 -43.2653 6.40628 -43.103 29.9578 -26.8357 8.31585 -29.3923 42.2732 TIMING: 46363500 CPU: 46578.6, 0.00889269/step Wall: 46578.6, 0.00889269/step, 8.98285 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46363500 1859.1461 10352.5039 6827.8392 81.0309 -67908.7475 -438.4681 0.0000 0.0000 21812.0883 -27414.6073 308.2376 -49226.6956 -27254.0225 308.6999 101.7201 136.5737 309988.5340 15.0509 15.1729 LDB: ============= START OF LOAD BALANCING ============== 46582.3 LDB: ============== END OF LOAD BALANCING =============== 46582.3 LDB: =============== DONE WITH MIGRATION ================ 46582.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46582.6 LDB: Largest compute 280 load 0.037256 is 12.3% of average load 0.303182 LDB: Average compute 0.011431 is 3.8% of average load 0.303182 LDB: TIME 46582.6 LOAD: AVG 0.303182 MAX 0.323054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46582.6 LOAD: AVG 0.303182 MAX 0.323054 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46582.6 LOAD: AVG 0.303182 MAX 0.320734 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46582.6 LDB: =============== DONE WITH MIGRATION ================ 46582.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46364000 93.2955 104.222 -226.961 104.222 -405.392 -199.003 -226.961 -199.003 -29.5349 GPRESSURE: 46364000 84.1327 111.536 -92.4574 -43.9304 -256.686 -234.128 -85.1442 -474.317 -9.34922 PRESSAVG: 46364000 18.0063 16.6866 -57.1875 16.6866 12.8691 -34.5164 -57.1875 -34.5164 -3.50638 GPRESSAVG: 46364000 17.5047 16.9957 -58.7944 15.7924 11.7212 -35.9285 -54.8048 -35.5565 -3.77731 TIMING: 46364000 CPU: 46583, 0.00887346/step Wall: 46583, 0.00887346/step, 8.96219 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46364000 1849.5465 10340.9287 6828.5947 77.7806 -67665.6959 -743.3837 0.0000 0.0000 21993.1669 -27319.0622 310.7965 -49312.2291 -27146.8113 309.9419 -113.8770 -60.6342 310143.9516 9.1230 8.4829 PRESSURE: 46364500 -479.595 55.4352 63.4195 55.4352 -729.589 409.45 63.4195 409.45 -333.224 GPRESSURE: 46364500 -332.019 109.512 -88.5449 36.2853 -755.633 385.961 -62.7198 288.1 -406.631 PRESSAVG: 46364500 21.4449 49.9201 -4.87336 49.9201 -38.7667 -19.9579 -4.87336 -19.9579 3.46279 GPRESSAVG: 46364500 21.7713 51.1899 -5.41847 49.4649 -38.4736 -20.833 -5.04743 -19.2334 2.27508 TIMING: 46364500 CPU: 46587.4, 0.00889468/step Wall: 46587.4, 0.00889468/step, 8.98239 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46364500 1907.0918 10240.8312 6812.9954 73.8074 -67681.8780 -640.9061 0.0000 0.0000 21916.0274 -27372.0309 309.7064 -49288.0583 -27197.9564 309.7434 -514.1358 -498.0944 310650.0485 -4.6196 -4.8091 WRITING COORDINATES TO DCD FILE AT STEP 46365000 WRITING COORDINATES TO RESTART FILE AT STEP 46365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46365000 -420.966 428.423 116.941 428.423 -60.5456 282.906 116.941 282.906 330.786 GPRESSURE: 46365000 -374.708 201.368 23.3171 330.48 29.0897 267.921 -18.2771 348.255 271.555 PRESSAVG: 46365000 67.5204 42.4617 25.0104 42.4617 -64.323 -35.8451 25.0104 -35.8451 31.5585 GPRESSAVG: 46365000 67.9974 39.7601 25.1227 43.6344 -64.4248 -36.1102 25.9344 -34.0106 33.2906 TIMING: 46365000 CPU: 46591.9, 0.00895679/step Wall: 46591.9, 0.00895679/step, 9.04387 hours remaining, 3762.855469 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: 46365000 1874.5126 10332.5925 6838.3209 87.3172 -67945.1946 -441.5767 0.0000 0.0000 22057.0011 -27197.0271 311.6986 -49254.0282 -27029.5413 310.2050 -50.2421 -24.6875 310390.0527 11.5853 12.2877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46365000 LDB: ============= START OF LOAD BALANCING ============== 46596.7 LDB: ============== END OF LOAD BALANCING =============== 46596.7 LDB: =============== DONE WITH MIGRATION ================ 46596.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46597 LDB: Largest compute 78 load 0.038484 is 12.8% of average load 0.300800 LDB: Average compute 0.011374 is 3.8% of average load 0.300800 LDB: TIME 46597 LOAD: AVG 0.3008 MAX 0.327564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46597 LOAD: AVG 0.3008 MAX 0.327564 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46597 LOAD: AVG 0.3008 MAX 0.318455 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46597 LDB: =============== DONE WITH MIGRATION ================ 46597 Info: useSync: 1 useProxySync: 0 PRESSURE: 46365500 -867.136 -82.4776 387.796 -82.4776 -443.24 -350.285 387.796 -350.285 -235.41 GPRESSURE: 46365500 -699.142 -41.0108 321.842 90.7044 -487.211 -395.278 208.142 -252.803 -250.033 PRESSAVG: 46365500 53.1611 -39.3338 -38.134 -39.3338 -34.2787 -76.0207 -38.134 -76.0207 6.2055 GPRESSAVG: 46365500 54.505 -39.8763 -38.368 -39.3125 -35.2728 -77.8168 -38.169 -75.0636 4.65824 TIMING: 46365500 CPU: 46596.5, 0.00915686/step Wall: 46596.5, 0.00915686/step, 9.24461 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46365500 1862.0930 10321.2489 6792.1814 97.3841 -67739.0708 -520.3332 0.0000 0.0000 21885.1355 -27301.3612 309.2699 -49186.4966 -27135.0831 310.3036 -515.2620 -478.7951 311032.6013 8.3626 7.9635 PRESSURE: 46366000 -893.215 292.388 -37.8956 292.388 -490.865 30.0453 -37.8956 30.0453 -437.318 GPRESSURE: 46366000 -699.968 249.324 -12.7268 349.557 -642.422 141.559 68.7188 -65.0636 -387.524 PRESSAVG: 46366000 108.652 -17.7372 -3.40895 -17.7372 -68.7468 6.26197 -3.40895 6.26197 -22.4987 GPRESSAVG: 46366000 108.751 -17.6762 -2.20756 -17.4908 -68.6987 8.34234 -2.84932 4.21144 -21.7789 TIMING: 46366000 CPU: 46601, 0.00892473/step Wall: 46601, 0.00892473/step, 9.00902 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46366000 1808.4688 10376.1935 6856.7580 88.3750 -67784.4756 -613.8397 0.0000 0.0000 21940.9212 -27327.5988 310.0582 -49268.5201 -27153.3443 310.4508 -607.1327 -576.6380 311359.1588 5.8022 6.0910 PRESSURE: 46366500 -397.329 165.931 163.419 165.931 -505.355 -24.6423 163.419 -24.6423 -164.572 GPRESSURE: 46366500 -383.393 197.145 163.945 218.165 -511.827 92.8641 184.857 10.3339 -79.8129 PRESSAVG: 46366500 107.795 -28.1246 28.8612 -28.1246 -16.0235 31.7811 28.8612 31.7811 25.0488 GPRESSAVG: 46366500 108.293 -27.8893 28.1413 -29.8264 -14.9535 30.472 29.7345 34.0679 24.4637 TIMING: 46366500 CPU: 46605.4, 0.00886495/step Wall: 46605.4, 0.00886495/step, 8.94745 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46366500 1891.9509 10455.1494 6859.3214 76.2453 -67740.1016 -625.0339 0.0000 0.0000 21950.4816 -27131.9868 310.1933 -49082.4684 -26963.0510 309.6730 -355.7519 -325.0108 311728.0983 38.9402 39.2678 LDB: ============= START OF LOAD BALANCING ============== 46610.9 LDB: ============== END OF LOAD BALANCING =============== 46610.9 LDB: =============== DONE WITH MIGRATION ================ 46610.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46611.2 LDB: Largest compute 280 load 0.043132 is 14.3% of average load 0.300646 LDB: Average compute 0.011361 is 3.8% of average load 0.300646 LDB: TIME 46611.2 LOAD: AVG 0.300646 MAX 0.322919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46611.2 LOAD: AVG 0.300646 MAX 0.322919 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46611.2 LOAD: AVG 0.300646 MAX 0.318061 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46611.2 LDB: =============== DONE WITH MIGRATION ================ 46611.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46367000 278.571 -302.628 198.349 -302.628 -186.68 -324.031 198.349 -324.031 -608.76 GPRESSURE: 46367000 135.916 -171.856 155.347 -2.93817 -155.184 -269.75 293.596 -471.02 -362.12 PRESSAVG: 46367000 -7.2281 54.3617 75.128 54.3617 5.65495 -1.81676 75.128 -1.81676 -12.7173 GPRESSAVG: 46367000 -6.55265 57.6678 75.2883 54.8213 4.91228 1.15421 74.3391 -3.47409 -11.8883 TIMING: 46367000 CPU: 46609.8, 0.00889003/step Wall: 46609.8, 0.00889003/step, 8.97152 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46367000 1885.7835 10350.0906 6856.1351 88.2525 -67995.2142 -388.7375 0.0000 0.0000 21908.7200 -27294.9700 309.6032 -49203.6900 -27128.0409 309.4543 -172.2897 -127.1296 311509.9993 -4.7635 -4.5096 PRESSURE: 46367500 260.945 -224.021 -209.265 -224.021 -118.524 -436.046 -209.265 -436.046 -434.229 GPRESSURE: 46367500 247.345 -100.68 -115.171 -244.758 -141.302 -335.66 -489.688 -350.667 -357.391 PRESSAVG: 46367500 -65.6859 23.1156 1.69703 23.1156 77.2767 35.7021 1.69703 35.7021 -9.372 GPRESSAVG: 46367500 -66.4486 20.3116 2.93896 25.5118 79.3771 33.3528 2.45634 36.4149 -8.05317 TIMING: 46367500 CPU: 46614.3, 0.00891383/step Wall: 46614.3, 0.00891383/step, 8.99431 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46367500 1879.7183 10382.0401 6837.2174 80.3680 -67699.3192 -602.7538 0.0000 0.0000 21800.9964 -27321.7328 308.0809 -49122.7292 -27150.2002 309.9996 -97.2691 -83.7826 310983.0013 0.7396 1.6251 PRESSURE: 46368000 -294.42 -125.36 73.3075 -125.36 -145.456 -348.474 73.3075 -348.474 -253.094 GPRESSURE: 46368000 -198.924 -75.7895 59.2585 -43.1323 -202.986 -349.815 -64.4694 -594.923 -237.018 PRESSAVG: 46368000 31.7696 34.7405 2.40838 34.7405 -27.9544 25.2131 2.40838 25.2131 -5.69937 GPRESSAVG: 46368000 31.2296 36.8895 0.321845 35.0514 -27.8981 26.0536 1.80836 23.8458 -7.38415 TIMING: 46368000 CPU: 46618.8, 0.00892352/step Wall: 46618.8, 0.00892352/step, 9.00284 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46368000 1887.5623 10224.3328 6833.2944 79.8717 -67697.3359 -633.0283 0.0000 0.0000 21951.0814 -27354.2216 310.2018 -49305.3030 -27178.6365 310.6067 -230.9898 -212.9762 310619.2522 -0.6281 -1.3509 PRESSURE: 46368500 34.8552 -184.459 150.321 -184.459 -43.5129 101.068 150.321 101.068 266.02 GPRESSURE: 46368500 -15.002 -129.546 145.941 -89.316 -23.1021 208.31 128.228 13.4569 400.299 PRESSAVG: 46368500 -16.4406 -23.6915 -46.5018 -23.6915 -57.082 -2.6724 -46.5018 -2.6724 -5.84251 GPRESSAVG: 46368500 -17.5181 -23.5354 -44.3793 -21.1983 -56.0645 -0.980187 -46.3936 -2.03969 -5.99018 TIMING: 46368500 CPU: 46623.2, 0.00892005/step Wall: 46623.2, 0.00892005/step, 8.9981 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46368500 1856.1337 10289.4786 6854.5655 86.2220 -67875.7285 -383.6106 0.0000 0.0000 21906.7847 -27266.1547 309.5758 -49172.9394 -27096.2997 309.9198 85.7873 120.7318 312430.4606 -26.4550 -26.5243 LDB: ============= START OF LOAD BALANCING ============== 46625.2 LDB: ============== END OF LOAD BALANCING =============== 46625.2 LDB: =============== DONE WITH MIGRATION ================ 46625.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46625.5 LDB: Largest compute 280 load 0.036823 is 12.3% of average load 0.300291 LDB: Average compute 0.011336 is 3.8% of average load 0.300291 LDB: TIME 46625.5 LOAD: AVG 0.300291 MAX 0.329403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46625.5 LOAD: AVG 0.300291 MAX 0.329403 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46625.5 LOAD: AVG 0.300291 MAX 0.318171 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46625.5 LDB: =============== DONE WITH MIGRATION ================ 46625.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46369000 122.634 184.842 -41.8569 184.842 -305.575 348.374 -41.8569 348.374 -2.92983 GPRESSURE: 46369000 -4.29793 -83.9156 -116.965 164.88 29.5396 360.368 -32.3401 250.474 -78.6534 PRESSAVG: 46369000 -8.65315 40.3623 15.8166 40.3623 -20.3507 25.5197 15.8166 25.5197 0.00726585 GPRESSAVG: 46369000 -8.51816 40.5965 15.0747 39.2668 -20.5537 23.8738 14.6267 26.6845 -2.46548 TIMING: 46369000 CPU: 46627.7, 0.00896045/step Wall: 46627.7, 0.00896045/step, 9.03761 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46369000 1884.9328 10381.6840 6809.4114 90.7283 -67790.8333 -583.2608 0.0000 0.0000 21810.0985 -27397.2390 308.2095 -49207.3375 -27218.9784 309.6802 -61.9570 -17.8039 311464.8119 -9.6655 -10.5124 PRESSURE: 46369500 -95.3105 -471.631 -239.941 -471.631 -421.516 -158.85 -239.941 -158.85 298.28 GPRESSURE: 46369500 -103.447 -336.992 -158.235 -228.726 -426.507 -180.774 -197.324 -98.7295 363.877 PRESSAVG: 46369500 7.60295 31.7896 43.2896 31.7896 23.8083 -6.58546 43.2896 -6.58546 -28.5624 GPRESSAVG: 46369500 5.74328 31.0983 43.386 32.4231 24.6691 -7.12587 43.368 -7.01622 -29.1168 TIMING: 46369500 CPU: 46632.2, 0.00890993/step Wall: 46632.2, 0.00890993/step, 8.98541 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46369500 1836.0437 10376.0977 6806.4023 72.5401 -67416.2663 -829.1429 0.0000 0.0000 21832.1523 -27322.1731 308.5212 -49154.3253 -27153.6522 309.0738 -72.8490 -55.3588 310436.2756 0.9496 0.4318 WRITING COORDINATES TO DCD FILE AT STEP 46370000 WRITING COORDINATES TO RESTART FILE AT STEP 46370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46370000 527.629 57.3638 446.464 57.3638 562.134 -361.208 446.464 -361.208 -322.195 GPRESSURE: 46370000 646.541 -58.1109 538.064 210.749 485.243 -324 486.596 -90.6357 -308.203 PRESSAVG: 46370000 -0.763894 5.33279 -5.03255 5.33279 -14.9934 -55.6676 -5.03255 -55.6676 0.979697 GPRESSAVG: 46370000 -0.111575 4.75132 -3.71063 6.27617 -18.4023 -56.5619 -5.99992 -52.7848 1.36501 TIMING: 46370000 CPU: 46636.6, 0.00893321/step Wall: 46636.6, 0.0089332/step, 9.00765 hours remaining, 3762.855469 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: 46370000 1839.0561 10388.6303 6845.9923 80.8943 -67917.7359 -502.1776 0.0000 0.0000 22153.4780 -27111.8625 313.0620 -49265.3405 -26937.5616 310.1996 255.8559 274.5268 310361.6335 -4.9259 -5.7163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46370000 WRITING VELOCITIES TO RESTART FILE AT STEP 46370000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 46639.5 LDB: ============== END OF LOAD BALANCING =============== 46639.5 LDB: =============== DONE WITH MIGRATION ================ 46639.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46639.8 LDB: Largest compute 280 load 0.037345 is 12.4% of average load 0.301347 LDB: Average compute 0.011385 is 3.8% of average load 0.301347 LDB: TIME 46639.8 LOAD: AVG 0.301347 MAX 0.325687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46639.8 LOAD: AVG 0.301347 MAX 0.325687 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46639.8 LOAD: AVG 0.301347 MAX 0.319242 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46639.8 LDB: =============== DONE WITH MIGRATION ================ 46639.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46370500 525.794 133.242 86.245 133.242 -186.969 -88.1589 86.245 -88.1589 321.682 GPRESSURE: 46370500 513.982 70.8185 -7.40381 151.795 -99.6034 -46.8426 -49.3174 -28.91 287.887 PRESSAVG: 46370500 0.788439 7.11834 -16.9541 7.11834 -103.95 -0.612267 -16.9541 -0.612267 -10.4331 GPRESSAVG: 46370500 1.4582 7.23117 -16.8645 6.31954 -101.776 1.44467 -19.9012 -2.41659 -11.8828 TIMING: 46370500 CPU: 46641.1, 0.00895145/step Wall: 46641.1, 0.00895145/step, 9.0248 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46370500 1830.9351 10418.9322 6796.6800 71.5817 -67343.9715 -861.3417 0.0000 0.0000 21982.2020 -27104.9822 310.6416 -49087.1841 -26931.7540 310.2689 220.1688 234.0883 310831.3035 -37.8650 -37.4001 PRESSURE: 46371000 27.3987 172.13 465.04 172.13 -167.921 -101.391 465.04 -101.391 59.2988 GPRESSURE: 46371000 23.7965 186.003 353.006 207.551 -85.3381 -35.2145 232.817 -11.3674 93.0838 PRESSAVG: 46371000 17.6177 61.7718 16.6384 61.7718 -9.31496 -36.3619 16.6384 -36.3619 6.06797 GPRESSAVG: 46371000 18.4068 61.3366 18.0756 62.9607 -10.074 -36.0931 15.8558 -38.0632 5.90775 TIMING: 46371000 CPU: 46645.6, 0.00891658/step Wall: 46645.6, 0.00891657/step, 8.9884 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46371000 1866.8976 10367.8036 6877.3204 78.2753 -67541.1645 -563.7898 0.0000 0.0000 21880.9664 -27033.6911 309.2110 -48914.6574 -26863.4364 311.3908 -27.0745 10.5141 311398.3117 4.7902 4.7469 PRESSURE: 46371500 425.623 138.566 -295.366 138.566 -198.591 -134.965 -295.366 -134.965 -511.414 GPRESSURE: 46371500 508.738 77.7066 -104.145 42.9374 -214.489 -90.9139 -344.715 45.146 -468.313 PRESSAVG: 46371500 20.8847 69.7719 -52.1094 69.7719 -29.6871 -22.2758 -52.1094 -22.2758 -0.361786 GPRESSAVG: 46371500 20.9623 67.7641 -51.0577 69.2717 -31.7008 -22.2408 -50.4186 -23.4395 0.62213 TIMING: 46371500 CPU: 46650, 0.00890211/step Wall: 46650, 0.00890211/step, 8.97259 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46371500 1901.0660 10343.7194 6835.6912 79.5192 -67714.5130 -547.4484 0.0000 0.0000 22089.0060 -27012.9596 312.1509 -49101.9656 -26840.9541 311.1007 -94.7943 -58.0214 311632.3427 -3.0547 -3.3721 LDB: ============= START OF LOAD BALANCING ============== 46653.8 LDB: ============== END OF LOAD BALANCING =============== 46653.8 LDB: =============== DONE WITH MIGRATION ================ 46653.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46654.1 LDB: Largest compute 280 load 0.038780 is 12.9% of average load 0.301016 LDB: Average compute 0.011362 is 3.8% of average load 0.301016 LDB: TIME 46654.1 LOAD: AVG 0.301016 MAX 0.322483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46654.1 LOAD: AVG 0.301016 MAX 0.322483 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46654.1 LOAD: AVG 0.301016 MAX 0.319028 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46654.1 LDB: =============== DONE WITH MIGRATION ================ 46654.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46372000 -185.264 -64.6288 -126.215 -64.6288 -118.994 102.824 -126.215 102.824 705.432 GPRESSURE: 46372000 -74.2 -190.928 -65.6457 -108.14 -47.2418 138.608 -134.562 123.138 544.511 PRESSAVG: 46372000 52.6329 12.2039 49.2541 12.2039 -23.0065 -6.43155 49.2541 -6.43155 9.27658 GPRESSAVG: 46372000 50.7871 11.6186 48.4931 13.9715 -22.9601 -6.43203 49.3288 -6.79998 10.6161 TIMING: 46372000 CPU: 46654.5, 0.00898446/step Wall: 46654.5, 0.00898446/step, 9.05434 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46372000 1882.8596 10350.0583 6852.9707 78.2251 -67320.3137 -610.6158 0.0000 0.0000 21875.5394 -26891.2764 309.1343 -48766.8158 -26723.4297 311.7760 133.7249 141.0230 312049.0295 12.9677 12.8144 PRESSURE: 46372500 47.4499 -110.114 144.196 -110.114 934.882 -31.1545 144.196 -31.1545 482.313 GPRESSURE: 46372500 112.403 -52.691 90.8062 -231.493 755.43 9.10061 74.7269 -164.102 625.374 PRESSAVG: 46372500 4.52634 -48.5748 47.277 -48.5748 18.9296 32.6658 47.277 32.6658 10.189 GPRESSAVG: 46372500 5.99034 -48.4535 48.0521 -49.6587 17.3237 32.7152 47.793 33.9662 9.57792 TIMING: 46372500 CPU: 46659, 0.00897265/step Wall: 46659, 0.00897265/step, 9.04119 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46372500 1853.3149 10512.2780 6852.6731 81.6110 -67625.6521 -425.5810 0.0000 0.0000 22078.0581 -26673.2980 311.9962 -48751.3561 -26495.8795 311.5755 488.2148 497.7357 310475.7681 11.2150 10.9640 PRESSURE: 46373000 -179.443 375.173 111.449 375.173 -167.933 -72.9972 111.449 -72.9972 -930.065 GPRESSURE: 46373000 -134.413 375.419 -15.7437 368.123 -196.773 5.48705 211.768 -137.573 -884.571 PRESSAVG: 46373000 35.8219 -8.50897 -54.1886 -8.50897 0.0826163 -12.949 -54.1886 -12.949 10.3707 GPRESSAVG: 46373000 36.5977 -7.45814 -52.5759 -7.12776 1.23192 -15.5871 -53.193 -13.9128 10.1278 TIMING: 46373000 CPU: 46663.5, 0.00897932/step Wall: 46663.5, 0.00897932/step, 9.04666 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46373000 1887.3230 10380.2460 6794.8846 79.9225 -67986.7379 -464.1178 0.0000 0.0000 22089.0696 -27219.4101 312.1518 -49308.4797 -27052.8724 311.5648 -425.8140 -405.2523 310705.6506 15.4251 15.9858 LDB: ============= START OF LOAD BALANCING ============== 46668.1 LDB: ============== END OF LOAD BALANCING =============== 46668.1 LDB: =============== DONE WITH MIGRATION ================ 46668.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46668.5 LDB: Largest compute 2530 load 0.038080 is 12.7% of average load 0.300421 LDB: Average compute 0.011338 is 3.8% of average load 0.300421 LDB: TIME 46668.5 LOAD: AVG 0.300421 MAX 0.323039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46668.5 LOAD: AVG 0.300421 MAX 0.323039 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46668.5 LOAD: AVG 0.300421 MAX 0.318248 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46668.5 LDB: =============== DONE WITH MIGRATION ================ 46668.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46373500 373.619 142.534 112.011 142.534 16.4264 -133.715 112.011 -133.715 -87.4748 GPRESSURE: 46373500 431.505 123.953 163.725 302.105 95.7838 -51.5161 0.132631 -368.703 -162.28 PRESSAVG: 46373500 31.6681 52.6059 -14.7879 52.6059 -53.5282 -70.3769 -14.7879 -70.3769 17.4485 GPRESSAVG: 46373500 30.6024 53.7077 -14.8295 53.0989 -55.5519 -70.047 -15.4299 -67.0936 18.4241 TIMING: 46373500 CPU: 46667.9, 0.00894504/step Wall: 46667.9, 0.00894504/step, 9.01088 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46373500 1918.9028 10302.9132 6858.1554 83.0737 -67664.6387 -688.7590 0.0000 0.0000 21920.1828 -27270.1698 309.7652 -49190.3526 -27106.1523 310.2480 100.8568 121.6698 311196.9955 -1.4705 -2.1751 PRESSURE: 46374000 -226.933 -0.218796 -260.976 -0.218796 505.643 40.1124 -260.976 40.1124 642.686 GPRESSURE: 46374000 -271.074 -50.4748 -219.256 128.755 567.702 -90.6872 -222.277 -51.5874 635.394 PRESSAVG: 46374000 -13.205 78.3326 71.8607 78.3326 -48.0285 29.446 71.8607 29.446 -10.4894 GPRESSAVG: 46374000 -14.0096 78.7441 71.055 77.2133 -48.0832 28.6652 72.5373 26.8422 -8.72872 TIMING: 46374000 CPU: 46672.4, 0.00886501/step Wall: 46672.4, 0.00886501/step, 8.92903 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46374000 1867.7316 10454.8887 6854.8348 87.0871 -67797.3621 -594.5854 0.0000 0.0000 21923.9446 -27203.4607 309.8183 -49127.4053 -27029.0008 309.2134 307.1319 310.6740 312135.0304 -23.9076 -23.6072 PRESSURE: 46374500 -437.699 67.0882 -13.1514 67.0882 -334.979 -66.233 -13.1514 -66.233 373.949 GPRESSURE: 46374500 -326.259 161.48 0.895477 -1.78063 -222.239 29.7428 148.337 -186.997 180.758 PRESSAVG: 46374500 15.081 32.7834 -5.09664 32.7834 -23.5201 38.1717 -5.09664 38.1717 30.517 GPRESSAVG: 46374500 16.4795 34.5922 -4.62487 33.5181 -23.907 39.1366 -5.76009 37.5544 28.4008 TIMING: 46374500 CPU: 46676.9, 0.00897483/step Wall: 46676.9, 0.00897483/step, 9.0384 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46374500 1813.7401 10339.0349 6826.5133 89.4481 -67757.7774 -618.7612 0.0000 0.0000 21914.9067 -27392.8955 309.6906 -49307.8023 -27218.3227 308.9796 -132.9096 -122.5803 310999.6293 7.3593 6.9911 LDB: ============= START OF LOAD BALANCING ============== 46682.4 LDB: ============== END OF LOAD BALANCING =============== 46682.4 LDB: =============== DONE WITH MIGRATION ================ 46682.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46682.7 LDB: Largest compute 280 load 0.039328 is 13.0% of average load 0.301399 LDB: Average compute 0.011364 is 3.8% of average load 0.301399 LDB: TIME 46682.8 LOAD: AVG 0.301399 MAX 0.329159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46682.8 LOAD: AVG 0.301399 MAX 0.329159 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46682.8 LOAD: AVG 0.301399 MAX 0.319457 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46682.8 LDB: =============== DONE WITH MIGRATION ================ 46682.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46375000 128.642 -233.609 -66.9615 -233.609 -320.36 -50.4493 -66.9615 -50.4493 -450.524 GPRESSURE: 46375000 175.24 -136.131 -186.837 -336.25 -153.03 179.398 -50.6266 193.794 -575.051 PRESSAVG: 46375000 3.40555 55.5919 14.6778 55.5919 32.959 -26.6506 14.6778 -26.6506 15.7938 GPRESSAVG: 46375000 4.30296 54.4065 14.1253 56.4283 31.7449 -28.4081 15.2089 -25.4401 16.1837 TIMING: 46375000 CPU: 46681.4, 0.00898416/step Wall: 46681.4, 0.00898416/step, 9.04655 hours remaining, 3762.855469 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: 46375000 1907.0506 10302.5138 6855.5800 80.0362 -67831.6402 -547.6159 0.0000 0.0000 21818.5526 -27415.5230 308.3290 -49234.0755 -27244.4795 308.4863 -214.0808 -184.2805 310767.3784 17.3861 17.4105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46375000 WRITING COORDINATES TO DCD FILE AT STEP 46375000 WRITING COORDINATES TO RESTART FILE AT STEP 46375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46375500 180.755 -224.093 -404.176 -224.093 -261.467 248.944 -404.176 248.944 -527.56 GPRESSURE: 46375500 136.598 -270.507 -568.872 -300.238 -210.128 206.475 -389.748 103.812 -476.887 PRESSAVG: 46375500 28.4135 12.4855 -18.1478 12.4855 7.52788 -19.8369 -18.1478 -19.8369 35.2135 GPRESSAVG: 46375500 28.5349 12.0757 -17.4813 12.3453 5.99187 -18.5691 -16.231 -19.9682 34.3248 TIMING: 46375500 CPU: 46685.9, 0.00903079/step Wall: 46685.9, 0.00903079/step, 9.09225 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46375500 1852.3764 10328.8219 6809.1080 81.7223 -67787.9459 -677.0976 0.0000 0.0000 21976.3896 -27416.6253 310.5595 -49393.0149 -27241.8816 309.8064 -202.7574 -183.4724 309917.4246 23.7183 22.9505 PRESSURE: 46376000 -184.138 -0.57828 77.8818 -0.57828 -249.68 -132.618 77.8818 -132.618 428.053 GPRESSURE: 46376000 -153.5 118.857 6.81965 150.957 -178.501 -215.539 76.0356 138.599 401.469 PRESSAVG: 46376000 15.5534 62.665 -21.7995 62.665 20.2395 -9.31325 -21.7995 -9.31325 -17.78 GPRESSAVG: 46376000 14.9042 60.4476 -22.9934 60.5935 21.3848 -11.7692 -21.1977 -9.61738 -16.7331 TIMING: 46376000 CPU: 46690.3, 0.00890885/step Wall: 46690.3, 0.00890885/step, 8.96824 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46376000 1862.9622 10295.7771 6821.1711 88.5500 -67752.0154 -640.5866 0.0000 0.0000 21981.4959 -27342.6456 310.6316 -49324.1416 -27171.4251 310.0389 -1.9218 23.1562 311491.3792 6.0043 6.5186 PRESSURE: 46376500 -195.32 -107.001 101.201 -107.001 -222.877 -250.202 101.201 -250.202 26.7945 GPRESSURE: 46376500 -171.527 -277.911 86.9359 11.0949 -213.6 -240.517 157.326 -339.977 -23.2423 PRESSAVG: 46376500 -22.5367 9.80021 1.46595 9.80021 -7.36455 -25.214 1.46595 -25.214 -5.61403 GPRESSAVG: 46376500 -21.9219 10.5472 1.25172 9.0218 -7.21744 -26.0987 1.70716 -25.2744 -5.31052 TIMING: 46376500 CPU: 46694.8, 0.00893845/step Wall: 46694.8, 0.00893845/step, 8.9968 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46376500 1827.9227 10314.5423 6852.1731 79.5765 -67518.4433 -597.8716 0.0000 0.0000 22085.3335 -26956.7668 312.0990 -49042.1003 -26781.9609 309.9001 -130.4673 -136.1231 312304.4094 -11.8384 -11.4833 LDB: ============= START OF LOAD BALANCING ============== 46696.7 LDB: ============== END OF LOAD BALANCING =============== 46696.7 LDB: =============== DONE WITH MIGRATION ================ 46696.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46697.1 LDB: Largest compute 280 load 0.040416 is 13.5% of average load 0.300233 LDB: Average compute 0.011327 is 3.8% of average load 0.300233 LDB: TIME 46697.1 LOAD: AVG 0.300233 MAX 0.323774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46697.1 LOAD: AVG 0.300233 MAX 0.323774 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46697.1 LOAD: AVG 0.300233 MAX 0.31816 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46697.1 LDB: =============== DONE WITH MIGRATION ================ 46697.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46377000 -528.351 -1.97994 170.969 -1.97994 -1156.21 29.2791 170.969 29.2791 -284.014 GPRESSURE: 46377000 -500.401 3.56149 154.946 -55.1897 -1067.9 -3.91084 122.268 41.739 -367.078 PRESSAVG: 46377000 -4.92241 -25.9805 52.9191 -25.9805 19.9932 -70.0545 52.9191 -70.0545 20.292 GPRESSAVG: 46377000 -4.74186 -27.4733 52.804 -25.1751 20.0137 -69.66 52.944 -68.7221 20.6813 TIMING: 46377000 CPU: 46699.3, 0.00898906/step Wall: 46699.3, 0.00898906/step, 9.04649 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46377000 1931.1401 10378.6037 6834.9583 88.6109 -67521.6516 -736.7391 0.0000 0.0000 22023.0783 -27001.9995 311.2192 -49025.0777 -26834.8777 311.4365 -656.1910 -645.1269 311737.1018 11.7876 11.9844 PRESSURE: 46377500 -180.532 383.207 -16.0414 383.207 -324.572 13.6169 -16.0414 13.6169 354.869 GPRESSURE: 46377500 -160.922 396.746 -52.9528 332.318 -186.371 189.516 -98.2568 -225.106 269.595 PRESSAVG: 46377500 -64.2665 21.5163 -5.27705 21.5163 49.5325 1.43542 -5.27705 1.43542 5.67121 GPRESSAVG: 46377500 -63.9682 22.2637 -4.51176 20.5384 49.7494 1.61514 -5.87942 -0.0453414 5.17071 TIMING: 46377500 CPU: 46703.8, 0.00891781/step Wall: 46703.8, 0.00891782/step, 8.97355 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46377500 1854.8720 10458.8650 6805.4611 84.9006 -67739.0639 -692.8331 0.0000 0.0000 21917.0118 -27310.7864 309.7204 -49227.7982 -27142.5378 310.3478 -50.0781 -25.8992 310067.9052 -3.0209 -3.0161 PRESSURE: 46378000 -233.301 243.307 -37.2797 243.307 -329.048 8.55156 -37.2797 8.55156 -806.176 GPRESSURE: 46378000 -403.679 65.6336 181.633 119.791 -248.519 24.9674 -145.507 87.9185 -687.807 PRESSAVG: 46378000 -29.9073 -24.9813 -18.9749 -24.9813 44.4376 20.3316 -18.9749 20.3316 -13.858 GPRESSAVG: 46378000 -31.2598 -22.641 -17.8068 -24.0811 42.799 19.8483 -19.5052 23.837 -13.3534 TIMING: 46378000 CPU: 46708.2, 0.00896822/step Wall: 46708.2, 0.00896822/step, 9.02303 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46378000 1922.2428 10373.3990 6906.6211 81.3439 -67836.0373 -667.5385 0.0000 0.0000 22073.6823 -27146.2867 311.9344 -49219.9690 -26977.8218 310.0865 -456.1751 -446.6682 311372.9666 0.2241 -0.6047 LDB: ============= START OF LOAD BALANCING ============== 46711.1 LDB: ============== END OF LOAD BALANCING =============== 46711.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46711.1 LDB: ============= START OF LOAD BALANCING ============== 46711.4 LDB: Largest compute 280 load 0.039099 is 13.0% of average load 0.301723 LDB: Average compute 0.011381 is 3.8% of average load 0.301723 LDB: TIME 46711.4 LOAD: AVG 0.301723 MAX 0.32116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46711.4 LOAD: AVG 0.301723 MAX 0.32116 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46711.4 LOAD: AVG 0.301723 MAX 0.318465 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46711.4 LDB: =============== DONE WITH MIGRATION ================ 46711.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46378500 -366.398 144.35 8.44186 144.35 -262.892 70.7631 8.44186 70.7631 -82.7683 GPRESSURE: 46378500 -314.719 287.363 1.43993 -22.1946 -249.892 232.513 207.311 -138.374 -131.837 PRESSAVG: 46378500 -75.7802 21.0691 17.0509 21.0691 47.9451 21.4787 17.0509 21.4787 -27.8933 GPRESSAVG: 46378500 -75.5827 21.1696 17.4474 20.9238 48.3626 22.6327 18.3566 17.9069 -27.8187 TIMING: 46378500 CPU: 46712.7, 0.00897236/step Wall: 46712.7, 0.00897236/step, 9.02595 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46378500 1895.5423 10270.4353 6835.8386 78.7224 -67740.7300 -606.0437 0.0000 0.0000 22134.6058 -27131.6293 312.7953 -49266.2351 -26951.9033 310.0549 -237.3528 -232.1492 312102.3151 -18.5762 -18.3463 PRESSURE: 46379000 1344.17 254.796 18.6778 254.796 547.89 -374.558 18.6778 -374.558 209.839 GPRESSURE: 46379000 1294.66 -40.8808 -9.96776 131.244 586.387 -517.401 132.472 -226.458 263.449 PRESSAVG: 46379000 38.9347 -8.11658 36.833 -8.11658 -19.6996 11.2579 36.833 11.2579 5.9635 GPRESSAVG: 46379000 37.7556 -9.11435 34.7213 -10.9427 -17.0956 10.5837 37.5102 11.8108 9.05391 TIMING: 46379000 CPU: 46717.2, 0.00902673/step Wall: 46717.2, 0.00902672/step, 9.07938 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46379000 1835.7111 10251.2496 6829.6376 88.4787 -67889.0081 -401.2422 0.0000 0.0000 21957.0405 -27328.1329 310.2860 -49285.1733 -27168.1151 310.2063 700.6335 714.8314 311037.9509 8.3996 9.9047 PRESSURE: 46379500 -710.38 212.851 -153.106 212.851 -406.379 46.7219 -153.106 46.7219 -129.997 GPRESSURE: 46379500 -659.117 223.727 -57.8633 177.953 -298.968 -171.07 121.198 36.5328 -222.845 PRESSAVG: 46379500 -9.43552 67.2089 -14.2166 67.2089 -4.79882 2.86125 -14.2166 2.86125 -6.51484 GPRESSAVG: 46379500 -7.73975 68.9417 -12.6652 68.6185 -5.55352 3.00231 -13.6187 5.22259 -7.84427 TIMING: 46379500 CPU: 46721.7, 0.00896938/step Wall: 46721.7, 0.00896938/step, 9.02045 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46379500 1844.9391 10343.9126 6810.3864 84.8280 -67514.4726 -740.0298 0.0000 0.0000 21848.4172 -27322.0189 308.7510 -49170.4362 -27151.9133 310.1282 -415.5852 -393.6432 313032.5275 -6.9164 -7.0458 LDB: ============= START OF LOAD BALANCING ============== 46725.4 LDB: ============== END OF LOAD BALANCING =============== 46725.4 LDB: =============== DONE WITH MIGRATION ================ 46725.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46725.8 LDB: Largest compute 108 load 0.039454 is 13.1% of average load 0.300088 LDB: Average compute 0.011307 is 3.8% of average load 0.300088 LDB: TIME 46725.8 LOAD: AVG 0.300088 MAX 0.323393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46725.8 LOAD: AVG 0.300088 MAX 0.323393 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46725.8 LOAD: AVG 0.300088 MAX 0.317731 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46725.8 LDB: =============== DONE WITH MIGRATION ================ 46725.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46380000 WRITING COORDINATES TO RESTART FILE AT STEP 46380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46380000 -838.417 123.01 411.855 123.01 -488.082 49.1605 411.855 49.1605 -15.2984 GPRESSURE: 46380000 -643.577 190.122 381.568 72.8124 -630.199 -68.6662 596.366 160.025 -22.803 PRESSAVG: 46380000 -0.19106 17.5113 -14.9163 17.5113 15.7831 -70.0173 -14.9163 -70.0173 10.9623 GPRESSAVG: 46380000 -0.761331 16.7146 -15.9848 17.971 14.9918 -69.7068 -16.5314 -68.6575 13.0825 TIMING: 46380000 CPU: 46726.2, 0.00895503/step Wall: 46726.2, 0.00895503/step, 9.00478 hours remaining, 3762.855469 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: 46380000 1816.1520 10345.9850 6882.2943 85.0070 -67518.4239 -814.3787 0.0000 0.0000 22006.6935 -27196.6709 310.9877 -49203.3644 -27028.4983 310.2140 -447.2658 -432.1929 312330.3036 8.8514 9.1043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46380000 PRESSURE: 46380500 577.391 469.62 70.402 469.62 -155.388 33.2585 70.402 33.2585 406.536 GPRESSURE: 46380500 495.506 418.985 300.811 250.633 -99.2476 -22.8597 87.3549 78.967 426.799 PRESSAVG: 46380500 79.3476 -6.65098 -15.4588 -6.65098 -19.8358 -43.5361 -15.4588 -43.5361 -7.22453 GPRESSAVG: 46380500 79.0743 -7.18832 -14.223 -8.16502 -17.0728 -40.9462 -15.4783 -44.3955 -7.17071 TIMING: 46380500 CPU: 46730.7, 0.00892554/step Wall: 46730.7, 0.00892554/step, 8.97389 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46380500 1907.1030 10332.7516 6892.7137 85.4535 -68099.4590 -384.5370 0.0000 0.0000 22034.6320 -27231.3423 311.3825 -49265.9742 -27062.6725 310.7002 276.1797 274.3525 309984.8553 17.4291 18.2769 PRESSURE: 46381000 -141.221 196.11 -10.2293 196.11 -447.679 0.397123 -10.2293 0.397123 -297.952 GPRESSURE: 46381000 -160.117 54.5483 -29.7926 396.819 -444.754 6.45576 -145.499 -53.525 -260.197 PRESSAVG: 46381000 2.71024 67.8221 51.7383 67.8221 9.17369 -8.49143 51.7383 -8.49143 3.61572 GPRESSAVG: 46381000 1.03263 67.9582 51.3098 68.1713 8.19171 -9.30748 53.8908 -8.42742 4.14685 TIMING: 46381000 CPU: 46735.1, 0.00890278/step Wall: 46735.1, 0.00890278/step, 8.94976 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46381000 1931.8672 10371.3423 6857.4846 86.2481 -67692.5097 -645.0987 0.0000 0.0000 21875.6867 -27214.9795 309.1364 -49090.6662 -27041.6476 310.6944 -295.6176 -288.3562 311776.9820 5.1666 4.4571 LDB: ============= START OF LOAD BALANCING ============== 46739.7 LDB: ============== END OF LOAD BALANCING =============== 46739.7 LDB: =============== DONE WITH MIGRATION ================ 46739.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46740.1 LDB: Largest compute 280 load 0.037142 is 12.3% of average load 0.301988 LDB: Average compute 0.011372 is 3.8% of average load 0.301988 LDB: TIME 46740.1 LOAD: AVG 0.301988 MAX 0.321609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46740.1 LOAD: AVG 0.301988 MAX 0.321609 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46740.1 LOAD: AVG 0.301988 MAX 0.319934 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46740.1 LDB: =============== DONE WITH MIGRATION ================ 46740.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46381500 -129.303 -41.9462 -37.5443 -41.9462 10.4786 -270.476 -37.5443 -270.476 379.105 GPRESSURE: 46381500 -140.473 -135.946 -72.2916 -273.861 109.471 -222.938 -40.6169 -293.359 317.231 PRESSAVG: 46381500 31.1984 48.308 -31.0616 48.308 42.1383 -6.91907 -31.0616 -6.91907 26.0402 GPRESSAVG: 46381500 30.461 45.1426 -31.9608 49.6438 41.859 -7.01704 -32.9561 -6.82164 26.1434 TIMING: 46381500 CPU: 46739.6, 0.00892755/step Wall: 46739.6, 0.00892755/step, 8.97343 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46381500 1897.5637 10421.3994 6836.3613 99.0518 -67698.8969 -537.4187 0.0000 0.0000 21851.5735 -27130.3658 308.7956 -48981.9393 -26966.8177 309.9375 86.7603 95.4097 311573.6165 33.1256 32.8211 PRESSURE: 46382000 -277.786 -78.5535 -286.587 -78.5535 -416.651 -271.58 -286.587 -271.58 -279.728 GPRESSURE: 46382000 -306.641 -107.738 -136.055 0.0115428 -301.821 -138.385 -242.423 -327.506 -264.295 PRESSAVG: 46382000 -10.8356 63.0602 55.6434 63.0602 19.8877 89.8628 55.6434 89.8628 3.46929 GPRESSAVG: 46382000 -10.9312 65.1459 56.3154 62.2838 17.2379 89.378 54.3072 90.4991 3.17762 TIMING: 46382000 CPU: 46744.1, 0.0089908/step Wall: 46744.1, 0.0089908/step, 9.03575 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46382000 1901.5135 10398.9058 6861.8445 78.9686 -67772.8046 -656.9598 0.0000 0.0000 21955.6015 -27232.9307 310.2657 -49188.5322 -27061.4242 308.9749 -324.7216 -290.9191 311600.4692 4.1738 3.1614 PRESSURE: 46382500 -93.788 -112.286 -48.3218 -112.286 586.22 -229.423 -48.3218 -229.423 225.588 GPRESSURE: 46382500 -24.0621 -61.2067 -195.794 -101.531 493.999 -194.114 -98.6585 -373.353 293.042 PRESSAVG: 46382500 -19.2404 8.83535 35.7006 8.83535 47.7371 -2.77148 35.7006 -2.77148 -3.15488 GPRESSAVG: 46382500 -17.9272 8.4158 36.0218 10.2798 48.2937 -1.04619 36.3722 -7.48016 -3.8024 TIMING: 46382500 CPU: 46748.6, 0.00897182/step Wall: 46748.6, 0.00897182/step, 9.01543 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46382500 1822.8420 10548.3195 6815.3763 80.9024 -67734.7905 -562.6272 0.0000 0.0000 21944.2195 -27085.7581 310.1048 -49029.9775 -26917.6265 310.7161 239.3400 254.3265 311969.7278 8.4473 8.8547 LDB: ============= START OF LOAD BALANCING ============== 46754.1 LDB: ============== END OF LOAD BALANCING =============== 46754.1 LDB: =============== DONE WITH MIGRATION ================ 46754.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46754.4 LDB: Largest compute 136 load 0.036898 is 12.3% of average load 0.299820 LDB: Average compute 0.011309 is 3.8% of average load 0.299820 LDB: TIME 46754.4 LOAD: AVG 0.29982 MAX 0.323092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46754.4 LOAD: AVG 0.29982 MAX 0.323092 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46754.4 LOAD: AVG 0.29982 MAX 0.317721 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46754.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46754.4 PRESSURE: 46383000 -445.86 133.392 -81.4348 133.392 -312.878 -67.7144 -81.4348 -67.7144 320.896 GPRESSURE: 46383000 -349.349 233.352 -118.448 -4.6893 -359.476 -25.9091 -242.187 175.259 283.956 PRESSAVG: 46383000 -14.0273 -5.09358 11.5455 -5.09358 44.1645 24.7315 11.5455 24.7315 28.4169 GPRESSAVG: 46383000 -11.8176 -4.99331 10.8328 -5.94073 42.5204 23.7879 11.656 27.8038 28.2908 TIMING: 46383000 CPU: 46753, 0.00896591/step Wall: 46753, 0.00896591/step, 9.00825 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46383000 1873.5580 10240.6923 6843.9083 77.9573 -67491.2438 -688.7048 0.0000 0.0000 21864.3852 -27279.4474 308.9767 -49143.8326 -27105.9335 310.7586 -145.9472 -141.6229 312456.5675 19.5180 19.6645 PRESSURE: 46383500 414.745 -234.857 -446.353 -234.857 -39.3924 191.084 -446.353 191.084 892.336 GPRESSURE: 46383500 512.827 -159.047 -407.081 -74.1923 -14.1342 241.999 -477.344 146.003 810.915 PRESSAVG: 46383500 -35.928 -21.3768 -97.7339 -21.3768 8.28161 33.135 -97.7339 33.135 -1.8308 GPRESSAVG: 46383500 -35.1429 -19.4628 -97.5189 -22.1837 6.21943 34.4403 -100.653 31.4893 -2.46791 TIMING: 46383500 CPU: 46757.5, 0.00894324/step Wall: 46757.5, 0.00894324/step, 8.98423 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46383500 1815.4161 10414.2367 6869.5820 72.1072 -67519.6909 -594.8252 0.0000 0.0000 21916.4266 -27026.7476 309.7121 -48943.1741 -26854.5949 309.7546 422.5630 436.5358 312204.0159 -9.8257 -10.4638 PRESSURE: 46384000 189.652 90.4855 23.8178 90.4855 -15.5762 19.2681 23.8178 19.2681 -131.54 GPRESSURE: 46384000 265.427 -15.4571 200.749 101.849 -15.5922 -20.0727 8.37274 120.167 -193.023 PRESSAVG: 46384000 -37.1017 -61.6261 -12.9504 -61.6261 39.78 48.8929 -12.9504 48.8929 -20.8252 GPRESSAVG: 46384000 -37.5155 -64.7503 -11.3739 -60.8288 38.6371 48.8741 -12.0522 51.0254 -18.9574 TIMING: 46384000 CPU: 46762, 0.00892013/step Wall: 46762, 0.00892013/step, 8.95977 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46384000 1843.8506 10368.0915 6817.8255 85.1408 -67867.7286 -514.8393 0.0000 0.0000 21838.0229 -27429.6366 308.6041 -49267.6595 -27259.9617 309.5769 14.1786 18.9373 311763.3517 -6.0489 -5.9453 PRESSURE: 46384500 331.456 58.8742 270.047 58.8742 73.1525 -393.384 270.047 -393.384 178.495 GPRESSURE: 46384500 468.781 156.111 166.727 -69.3753 36.4052 -296.855 189.882 -400.055 194.63 PRESSAVG: 46384500 0.495096 -56.3836 13.8315 -56.3836 -17.9224 9.7379 13.8315 9.7379 -20.2363 GPRESSAVG: 46384500 0.383188 -56.4261 13.9264 -58.6774 -18.1454 12.4534 14.4347 8.35752 -21.2043 TIMING: 46384500 CPU: 46766.4, 0.00895152/step Wall: 46766.4, 0.00895152/step, 8.99006 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46384500 1821.2657 10357.4770 6853.0619 90.7014 -67833.1421 -563.3972 0.0000 0.0000 22053.4429 -27220.5904 311.6483 -49274.0333 -27045.7622 309.6602 194.3677 233.2720 311950.8533 -12.5545 -12.9888 LDB: ============= START OF LOAD BALANCING ============== 46768.4 LDB: ============== END OF LOAD BALANCING =============== 46768.4 LDB: =============== DONE WITH MIGRATION ================ 46768.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46768.8 LDB: Largest compute 280 load 0.038281 is 12.7% of average load 0.301927 LDB: Average compute 0.011338 is 3.8% of average load 0.301927 LDB: TIME 46768.8 LOAD: AVG 0.301927 MAX 0.325618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46768.8 LOAD: AVG 0.301927 MAX 0.325618 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46768.8 LOAD: AVG 0.301927 MAX 0.318933 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46768.8 LDB: =============== DONE WITH MIGRATION ================ 46768.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46385000 126.755 52.6703 -386.016 52.6703 19.9578 299.344 -386.016 299.344 207.124 GPRESSURE: 46385000 214.805 83.0591 -337.861 12.8998 0.525832 276.387 -425.436 172.068 347.696 PRESSAVG: 46385000 21.4936 3.78745 -103.39 3.78745 78.4116 33.0568 -103.39 33.0568 8.64202 GPRESSAVG: 46385000 19.8916 3.07514 -102.31 2.87691 78.6339 31.1293 -103.692 34.4443 9.28 TIMING: 46385000 CPU: 46770.9, 0.00894506/step Wall: 46770.9, 0.00894506/step, 8.98233 hours remaining, 3762.855469 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: 46385000 1886.7400 10368.3326 6873.9705 76.9913 -67797.3666 -465.5565 0.0000 0.0000 22171.5587 -26885.3299 313.3175 -49056.8885 -26707.1571 312.1331 117.9457 187.6756 312012.5302 36.1824 35.9351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46385000 WRITING COORDINATES TO DCD FILE AT STEP 46385000 WRITING COORDINATES TO RESTART FILE AT STEP 46385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46385500 28.8851 -75.1508 -52.8694 -75.1508 -215.223 -60.3735 -52.8694 -60.3735 -481.877 GPRESSURE: 46385500 91.0437 -59.8769 -105.017 -100.94 -128.767 26.4877 -154.241 -127.623 -548.665 PRESSAVG: 46385500 -48.4336 53.799 -53.1357 53.799 6.21412 -6.54082 -53.1357 -6.54082 -0.333266 GPRESSAVG: 46385500 -48.4876 52.9397 -54.1366 56.7199 5.13476 -7.50799 -52.669 -7.79655 -1.52562 TIMING: 46385500 CPU: 46775.4, 0.00894821/step Wall: 46775.4, 0.00894821/step, 8.98426 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46385500 1964.3944 10384.4611 6862.0545 85.3795 -67788.8747 -601.6559 0.0000 0.0000 22172.1591 -26922.0819 313.3260 -49094.2411 -26747.7759 311.4976 -222.7383 -195.4629 311020.5201 -14.1842 -14.9595 PRESSURE: 46386000 128.685 -50.4521 -363.817 -50.4521 50.1141 -147.318 -363.817 -147.318 -183.334 GPRESSURE: 46386000 384.631 222.292 -381.716 77.8112 -106.111 -145.933 -184.515 -7.44549 -247.704 PRESSAVG: 46386000 21.2149 29.439 -68.6682 29.439 -8.1103 24.5086 -68.6682 24.5086 2.55118 GPRESSAVG: 46386000 21.1019 28.2914 -70.8962 29.1315 -9.55305 24.7048 -70.5389 25.5539 3.93187 TIMING: 46386000 CPU: 46779.9, 0.00897738/step Wall: 46779.9, 0.00897738/step, 9.01229 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46386000 1856.0290 10464.6551 6884.2029 94.4011 -67685.3006 -642.8150 0.0000 0.0000 21753.7832 -27275.0444 307.4137 -49028.8276 -27111.8353 311.7613 -1.5115 10.2720 310689.2710 5.2186 5.1602 LDB: ============= START OF LOAD BALANCING ============== 46782.7 LDB: ============== END OF LOAD BALANCING =============== 46782.7 LDB: =============== DONE WITH MIGRATION ================ 46782.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46783.1 LDB: Largest compute 280 load 0.039623 is 13.2% of average load 0.301260 LDB: Average compute 0.011420 is 3.8% of average load 0.301260 LDB: TIME 46783.1 LOAD: AVG 0.30126 MAX 0.323351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46783.1 LOAD: AVG 0.30126 MAX 0.323351 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46783.1 LOAD: AVG 0.30126 MAX 0.318972 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46783.1 LDB: =============== DONE WITH MIGRATION ================ 46783.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46386500 -544.139 -183.413 39.5433 -183.413 -684.029 -169.658 39.5433 -169.658 -433.808 GPRESSURE: 46386500 -485.681 -223.422 22.0752 -156.448 -627.732 -79.3637 155.484 -245.185 -557.993 PRESSAVG: 46386500 90.4652 -7.73024 -100.296 -7.73024 -13.6497 -30.1539 -100.296 -30.1539 19.5554 GPRESSAVG: 46386500 90.6794 -6.566 -101.049 -9.74574 -13.6134 -32.8702 -97.9769 -31.7744 16.4747 TIMING: 46386500 CPU: 46784.4, 0.00897593/step Wall: 46784.4, 0.00897594/step, 9.0096 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46386500 1838.2155 10341.7379 6868.0618 85.2285 -67886.9750 -684.0779 0.0000 0.0000 21798.7164 -27639.0928 308.0487 -49437.8092 -27468.9370 308.9800 -553.9921 -557.1352 311487.7455 32.1236 31.1803 PRESSURE: 46387000 -276.814 -291.188 -142.029 -291.188 -197.998 -378.821 -142.029 -378.821 -678.73 GPRESSURE: 46387000 -87.4755 -89.3765 -26.8907 -29.2095 -328.093 -350.212 -165.538 -274.254 -706.594 PRESSAVG: 46387000 -69.6835 -17.7786 -49.1063 -17.7786 35.754 -33.1358 -49.1063 -33.1358 9.84135 GPRESSAVG: 46387000 -66.1162 -19.1642 -48.4487 -18.0353 35.159 -32.5538 -51.1403 -34.0321 9.26723 TIMING: 46387000 CPU: 46788.8, 0.00891439/step Wall: 46788.8, 0.00891439/step, 8.94658 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46387000 1891.4447 10389.8071 6868.1935 90.9149 -67543.1193 -814.0646 0.0000 0.0000 21820.9082 -27295.9156 308.3623 -49116.8238 -27131.6539 308.8266 -384.5141 -374.0542 312028.3635 -8.0294 -7.2300 PRESSURE: 46387500 -417.877 152.394 113.602 152.394 -869.171 165.505 113.602 165.505 -76.3138 GPRESSURE: 46387500 -446.6 333.925 -41.7845 168.12 -785.742 80.9201 84.6986 165.099 -78.8437 PRESSAVG: 46387500 17.4025 -3.46834 -34.9538 -3.46834 11.2389 -96.6127 -34.9538 -96.6127 -3.8134 GPRESSAVG: 46387500 15.6857 -4.48578 -37.8404 -2.99531 9.96898 -96.3474 -34.1976 -95.4064 -3.58203 TIMING: 46387500 CPU: 46793.3, 0.00890985/step Wall: 46793.3, 0.00890985/step, 8.94079 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46387500 1924.4265 10386.1465 6800.8886 89.6788 -67817.6734 -573.4539 0.0000 0.0000 22043.9389 -27146.0480 311.5140 -49189.9869 -26980.1772 310.2639 -454.4542 -437.0620 312294.1958 8.2760 7.3575 LDB: ============= START OF LOAD BALANCING ============== 46797 LDB: ============== END OF LOAD BALANCING =============== 46797 LDB: =============== DONE WITH MIGRATION ================ 46797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46797.4 LDB: Largest compute 280 load 0.040764 is 13.5% of average load 0.302208 LDB: Average compute 0.011392 is 3.8% of average load 0.302208 LDB: TIME 46797.4 LOAD: AVG 0.302208 MAX 0.326002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46797.4 LOAD: AVG 0.302208 MAX 0.326002 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46797.4 LOAD: AVG 0.302208 MAX 0.318616 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46797.4 LDB: =============== DONE WITH MIGRATION ================ 46797.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46388000 357.732 174.684 89.0898 174.684 -48.8473 -75.3763 89.0898 -75.3763 574.442 GPRESSURE: 46388000 546.119 2.67278 167.855 261.274 -21.9396 -227.473 -60.5769 -30.7826 397.371 PRESSAVG: 46388000 -3.39936 14.2844 -59.755 14.2844 -17.4295 -36.0278 -59.755 -36.0278 7.42397 GPRESSAVG: 46388000 -3.2449 16.9793 -59.1358 12.2 -18.4714 -36.0702 -59.6564 -35.1921 7.02246 TIMING: 46388000 CPU: 46797.8, 0.00894029/step Wall: 46797.8, 0.00894029/step, 8.97009 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46388000 1822.9237 10311.9255 6816.1943 74.6906 -67565.5468 -675.3276 0.0000 0.0000 21896.7229 -27318.4174 309.4336 -49215.1403 -27148.6301 310.9822 294.4421 307.1835 311561.1473 -4.4683 -4.8979 PRESSURE: 46388500 410.416 -416.663 261.049 -416.663 24.5859 -163.309 261.049 -163.309 -413.392 GPRESSURE: 46388500 371.18 -497.11 272.077 -420.775 76.1291 -142.622 93.3559 -31.5091 -259.759 PRESSAVG: 46388500 -37.2981 -20.3429 42.7764 -20.3429 5.06109 -8.14309 42.7764 -8.14309 19.0926 GPRESSAVG: 46388500 -37.8713 -18.9482 43.2411 -20.5892 5.90474 -8.72704 43.6192 -9.01062 17.5509 TIMING: 46388500 CPU: 46802.2, 0.00898123/step Wall: 46802.2, 0.00898123/step, 9.00992 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46388500 1868.9218 10270.2721 6852.2961 99.9736 -67938.4849 -474.1026 0.0000 0.0000 22064.4896 -27256.6342 311.8044 -49321.1239 -27087.3245 310.5831 7.2034 62.5164 309608.5761 -4.3815 -4.8052 PRESSURE: 46389000 38.9284 204.686 141.708 204.686 -627.735 91.8683 141.708 91.8683 4.13449 GPRESSURE: 46389000 151.835 96.0742 51.7815 -79.0196 -840.116 168.384 83.3583 2.40668 104.449 PRESSAVG: 46389000 -44.0954 -13.1686 -19.1192 -13.1686 61.9183 -3.09312 -19.1192 -3.09312 -4.6682 GPRESSAVG: 46389000 -42.8957 -12.5758 -19.9069 -14.8041 61.8844 -2.64772 -18.8817 -4.80131 -5.40701 TIMING: 46389000 CPU: 46806.7, 0.00893164/step Wall: 46806.7, 0.00893164/step, 8.95893 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46389000 1885.0004 10334.4478 6865.3839 93.0663 -67598.7519 -761.0433 0.0000 0.0000 21872.3119 -27309.5850 309.0887 -49181.8969 -27138.3158 309.3857 -194.8908 -194.6103 311299.8469 4.3849 4.5272 LDB: ============= START OF LOAD BALANCING ============== 46811.3 LDB: ============== END OF LOAD BALANCING =============== 46811.3 LDB: =============== DONE WITH MIGRATION ================ 46811.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46811.7 LDB: Largest compute 280 load 0.038875 is 13.0% of average load 0.299865 LDB: Average compute 0.011346 is 3.8% of average load 0.299865 LDB: TIME 46811.7 LOAD: AVG 0.299865 MAX 0.329003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46811.7 LOAD: AVG 0.299865 MAX 0.329003 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46811.7 LOAD: AVG 0.299865 MAX 0.317381 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46811.7 LDB: =============== DONE WITH MIGRATION ================ 46811.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46389500 -30.0878 -110.782 -130.258 -110.782 -27.2805 160.77 -130.258 160.77 69.6239 GPRESSURE: 46389500 -19.2489 -173.019 -7.53836 -100.692 185.968 252.755 -71.2235 238.09 -130.544 PRESSAVG: 46389500 -95.3726 5.95358 6.61129 5.95358 25.6247 35.9812 6.61129 35.9812 13.4854 GPRESSAVG: 46389500 -93.1397 8.63212 7.96342 6.10028 27.0934 36.5045 6.09306 35.0284 12.2843 TIMING: 46389500 CPU: 46811.1, 0.00887848/step Wall: 46811.1, 0.00887848/step, 8.90438 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46389500 1817.2551 10337.1281 6847.1851 81.6797 -67505.2470 -767.1337 0.0000 0.0000 21770.9384 -27418.1944 307.6561 -49189.1328 -27248.3598 308.7846 4.0852 12.0583 311412.0755 -18.7542 -17.9207 PRESSURE: 46390000 -100.907 -193.773 -206.049 -193.773 -237.248 -297.102 -206.049 -297.102 416.299 GPRESSURE: 46390000 19.9969 -157.369 -310.671 -209.828 -132.751 -209.808 -120.961 -388.259 250.775 PRESSAVG: 46390000 -30.6636 -38.4621 57.9132 -38.4621 17.6756 -8.09569 57.9132 -8.09569 -15.0053 GPRESSAVG: 46390000 -30.7492 -39.6998 58.7631 -39.1192 19.7478 -6.93847 55.3859 -6.42773 -14.5959 TIMING: 46390000 CPU: 46815.6, 0.00894644/step Wall: 46815.6, 0.00894644/step, 8.97129 hours remaining, 3762.855469 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: 46390000 1845.8248 10242.3853 6838.4380 65.5778 -67523.0510 -630.5015 0.0000 0.0000 21919.2552 -27242.0713 309.7521 -49161.3266 -27073.2350 309.3837 26.0480 46.0069 312892.3432 -9.3311 -8.5324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46390000 WRITING COORDINATES TO DCD FILE AT STEP 46390000 WRITING COORDINATES TO RESTART FILE AT STEP 46390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46390500 372.334 158.51 -372.613 158.51 -152.199 87.714 -372.613 87.714 598.708 GPRESSURE: 46390500 558.634 23.1527 -292.059 66.6798 -226.664 106.533 -476.32 -75.2256 551.755 PRESSAVG: 46390500 47.5792 17.0793 -19.4023 17.0793 -26.0984 -22.212 -19.4023 -22.212 2.46786 GPRESSAVG: 46390500 47.1281 16.8594 -20.049 17.5559 -28.2708 -21.0064 -19.6316 -23.643 3.10504 TIMING: 46390500 CPU: 46820.1, 0.00890353/step Wall: 46820.1, 0.00890353/step, 8.92703 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46390500 1888.0267 10320.5098 6849.3749 91.4454 -67843.1802 -274.1772 0.0000 0.0000 22047.2074 -26920.7933 311.5602 -48968.0007 -26742.3165 310.2779 272.9475 294.5752 313131.5066 7.9829 7.3208 LDB: ============= START OF LOAD BALANCING ============== 46825.6 LDB: ============== END OF LOAD BALANCING =============== 46825.6 LDB: =============== DONE WITH MIGRATION ================ 46825.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46825.9 LDB: Largest compute 280 load 0.038563 is 12.8% of average load 0.301335 LDB: Average compute 0.011352 is 3.8% of average load 0.301335 LDB: TIME 46825.9 LOAD: AVG 0.301335 MAX 0.321199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46825.9 LOAD: AVG 0.301335 MAX 0.321199 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46825.9 LOAD: AVG 0.301335 MAX 0.318705 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46825.9 LDB: =============== DONE WITH MIGRATION ================ 46825.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46391000 324.57 333.538 76.4128 333.538 -40.0704 -111.838 76.4128 -111.838 -277.78 GPRESSURE: 46391000 551.585 417.406 111.672 331.121 -157.316 -94.1526 191.324 6.82996 -250.181 PRESSAVG: 46391000 73.4836 36.8287 3.42661 36.8287 -88.9675 3.72459 3.42661 3.72459 1.73259 GPRESSAVG: 46391000 75.3983 40.3188 1.61579 36.6331 -90.174 1.89421 4.03599 3.18624 0.829384 TIMING: 46391000 CPU: 46824.5, 0.00886889/step Wall: 46824.5, 0.00886889/step, 8.89107 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46391000 1882.4157 10331.8603 6794.7448 91.1699 -67674.6363 -593.7110 0.0000 0.0000 21881.1363 -27287.0203 309.2134 -49168.1566 -27113.4344 311.7372 2.2396 48.0292 311221.4439 -4.5838 -4.6488 PRESSURE: 46391500 -587.656 110.917 292.657 110.917 54.5266 -140.762 292.657 -140.762 -603.133 GPRESSURE: 46391500 -403.847 146.028 287.513 105.283 24.8837 -116.33 167.871 6.24769 -744.489 PRESSAVG: 46391500 22.9243 -33.8347 -4.37739 -33.8347 -24.4035 5.51843 -4.37739 5.51843 -11.8386 GPRESSAVG: 46391500 25.0299 -35.2546 -3.16761 -32.9529 -24.1089 5.26232 -2.50095 5.01629 -12.6846 TIMING: 46391500 CPU: 46828.9, 0.00888526/step Wall: 46828.9, 0.00888526/step, 8.90624 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46391500 1880.5781 10331.0452 6807.0978 81.5386 -67602.1352 -561.4155 0.0000 0.0000 21818.7798 -27244.5114 308.3322 -49063.2911 -27071.8449 310.2230 -378.7541 -374.4839 312806.0596 -4.4393 -3.9212 PRESSURE: 46392000 100.232 -377.165 -61.399 -377.165 784.568 -133.441 -61.399 -133.441 224.713 GPRESSURE: 46392000 209.627 -218.848 -129.311 -354.594 792.785 -147.389 -50.4702 -220.972 205.894 PRESSAVG: 46392000 47.4249 2.98688 24.302 2.98688 -27.2367 9.79347 24.302 9.79347 44.793 GPRESSAVG: 46392000 45.4541 2.67307 24.0377 2.75947 -26.4223 10.8807 24.9754 11.0426 46.0701 TIMING: 46392000 CPU: 46833.4, 0.00892712/step Wall: 46833.4, 0.00892712/step, 8.94695 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46392000 1900.4497 10233.0524 6854.5172 72.5587 -67690.0259 -472.0806 0.0000 0.0000 21939.0088 -27162.5196 310.0312 -49101.5284 -26994.4371 309.8115 369.8377 402.7685 312146.5105 21.6604 21.7006 PRESSURE: 46392500 495.522 -3.66923 -556.519 -3.66923 -405.55 -275.683 -556.519 -275.683 -419.225 GPRESSURE: 46392500 380.665 165.636 -390.922 14.7501 -352.392 -154.319 -424.764 -280.645 -264.972 PRESSAVG: 46392500 -60.4325 26.406 18.2975 26.406 16.7018 -4.2673 18.2975 -4.2673 -22.0767 GPRESSAVG: 46392500 -62.1432 24.5433 18.1197 26.6265 16.3075 -2.51303 18.3227 -3.71795 -21.4252 TIMING: 46392500 CPU: 46837.9, 0.00893865/step Wall: 46837.9, 0.00893865/step, 8.95727 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46392500 1879.8481 10323.0571 6827.0656 80.7469 -67889.1015 -487.7040 0.0000 0.0000 22077.4087 -27188.6792 311.9870 -49266.0879 -27004.3700 310.5847 -109.7512 -78.8993 312194.6117 -21.9358 -22.4203 LDB: ============= START OF LOAD BALANCING ============== 46839.8 LDB: ============== END OF LOAD BALANCING =============== 46839.8 LDB: =============== DONE WITH MIGRATION ================ 46839.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46840.2 LDB: Largest compute 280 load 0.035778 is 11.9% of average load 0.300894 LDB: Average compute 0.011340 is 3.8% of average load 0.300894 LDB: TIME 46840.2 LOAD: AVG 0.300894 MAX 0.332231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46840.2 LOAD: AVG 0.300894 MAX 0.332231 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46840.2 LOAD: AVG 0.300894 MAX 0.318717 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46840.2 LDB: =============== DONE WITH MIGRATION ================ 46840.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46393000 -218.916 40.5937 111.324 40.5937 -249.578 -11.9354 111.324 -11.9354 -597.376 GPRESSURE: 46393000 -246.29 -44.4619 63.3249 -68.4219 -266.603 -167.635 19.4178 185.855 -512.221 PRESSAVG: 46393000 23.6275 68.0075 -0.359368 68.0075 12.4456 -0.415535 -0.359368 -0.415535 -39.2806 GPRESSAVG: 46393000 20.9187 66.626 0.746147 68.8255 12.8472 -0.189056 -1.58173 -0.791055 -40.029 TIMING: 46393000 CPU: 46842.3, 0.00890451/step Wall: 46842.3, 0.00890451/step, 8.92182 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46393000 1959.3116 10313.6794 6795.6386 81.7102 -67776.3752 -530.5250 0.0000 0.0000 21971.9906 -27184.5698 310.4973 -49156.5604 -27015.3855 310.8080 -355.2896 -341.7047 312088.0721 -1.0692 -2.0877 PRESSURE: 46393500 -370.08 44.4755 325.185 44.4755 -433.314 -436.638 325.185 -436.638 -156.076 GPRESSURE: 46393500 -447.064 67.1466 251.999 109.62 -373.406 -339.503 155.228 -559.356 -59.4961 PRESSAVG: 46393500 -15.816 0.515523 -16.5414 0.515523 -48.6734 23.2305 -16.5414 23.2305 1.3993 GPRESSAVG: 46393500 -16.9277 -1.8837 -18.6078 1.61268 -48.8855 26.293 -17.4607 22.0176 2.85923 TIMING: 46393500 CPU: 46846.8, 0.0088343/step Wall: 46846.8, 0.0088343/step, 8.85025 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46393500 1890.0515 10271.2639 6851.7549 82.8994 -67811.4776 -563.7724 0.0000 0.0000 21946.2302 -27333.0502 310.1333 -49279.2804 -27165.2736 309.8323 -319.8233 -293.3221 312245.7807 -21.0300 -20.9846 PRESSURE: 46394000 -4.49487 -55.9222 62.339 -55.9222 757.991 151.682 62.339 151.682 229.816 GPRESSURE: 46394000 -34.5272 30.2755 2.5932 -248.83 839.726 207.324 -69.5203 249.856 207.66 PRESSAVG: 46394000 -16.3403 -1.29801 -25.9621 -1.29801 84.2537 6.80466 -25.9621 6.80466 7.1688 GPRESSAVG: 46394000 -14.7235 -1.29601 -25.7413 -3.07277 83.4933 5.51991 -24.6806 9.39425 8.50767 TIMING: 46394000 CPU: 46851.2, 0.00884962/step Wall: 46851.2, 0.00884962/step, 8.86437 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46394000 1910.9881 10447.8271 6819.5070 92.3398 -67881.9593 -464.0053 0.0000 0.0000 21953.6904 -27121.6122 310.2387 -49075.3026 -26952.9109 310.4559 327.7708 337.6193 310848.8478 25.0274 25.7591 LDB: ============= START OF LOAD BALANCING ============== 46854 LDB: ============== END OF LOAD BALANCING =============== 46854 LDB: =============== DONE WITH MIGRATION ================ 46854 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46854.4 LDB: Largest compute 280 load 0.038326 is 12.8% of average load 0.299778 LDB: Average compute 0.011329 is 3.8% of average load 0.299778 LDB: TIME 46854.4 LOAD: AVG 0.299778 MAX 0.328137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46854.4 LOAD: AVG 0.299778 MAX 0.328137 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46854.4 LOAD: AVG 0.299778 MAX 0.316533 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46854.4 LDB: =============== DONE WITH MIGRATION ================ 46854.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46394500 -141.921 295.358 -486.432 295.358 -68.9675 47.3439 -486.432 47.3439 136.896 GPRESSURE: 46394500 -144.84 150.372 -384.299 472.874 42.3121 -191.923 -305.214 75.4745 94.7407 PRESSAVG: 46394500 -44.7943 37.3479 -10.7791 37.3479 -20.0928 2.03044 -10.7791 2.03044 9.071 GPRESSAVG: 46394500 -42.9692 37.0742 -10.5327 38.7428 -21.3162 3.13016 -11.6074 -0.646536 10.5562 TIMING: 46394500 CPU: 46855.6, 0.00892812/step Wall: 46855.6, 0.00892812/step, 8.94176 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46394500 1903.3009 10445.6449 6825.9534 86.4776 -67604.1717 -641.6605 0.0000 0.0000 21955.7031 -27028.7523 310.2671 -48984.4555 -26864.7878 311.4158 -24.6645 -2.5956 312308.4275 -18.6054 -17.9097 PRESSURE: 46395000 416.616 -139.523 -122.137 -139.523 -673.937 -55.761 -122.137 -55.761 193.003 GPRESSURE: 46395000 466.491 -177.354 -139.154 -79.6757 -652.405 -78.8133 -201.947 101.656 112.547 PRESSAVG: 46395000 -31.7182 -4.45345 3.63676 -4.45345 1.41582 -43.4449 3.63676 -43.4449 -31.4235 GPRESSAVG: 46395000 -29.9956 -5.63702 4.54033 -6.83508 -0.22649 -43.1302 5.36399 -45.8112 -30.6214 TIMING: 46395000 CPU: 46860.1, 0.00889773/step Wall: 46860.1, 0.00889774/step, 8.91009 hours remaining, 3762.855469 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: 46395000 1852.7789 10406.8750 6863.6897 82.6025 -67621.7951 -638.4994 0.0000 0.0000 22012.9847 -27041.3638 311.0766 -49054.3485 -26867.2316 310.4127 -21.4394 -24.4556 311834.3121 -20.5753 -20.2812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46395000 WRITING COORDINATES TO DCD FILE AT STEP 46395000 WRITING COORDINATES TO RESTART FILE AT STEP 46395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46395500 143.367 -344.721 237.701 -344.721 231.531 -23.6673 237.701 -23.6673 -158.652 GPRESSURE: 46395500 245.614 144.405 314.646 -188.476 239.705 18.9014 12.9894 82.7587 -205.557 PRESSAVG: 46395500 -33.758 -3.50104 2.50475 -3.50104 31.0446 -42.4727 2.50475 -42.4727 -2.30849 GPRESSAVG: 46395500 -32.963 -3.12397 3.09595 -3.2515 32.9174 -43.2794 1.33306 -40.691 -2.27078 TIMING: 46395500 CPU: 46864.6, 0.00897151/step Wall: 46864.6, 0.00897151/step, 8.98272 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46395500 1869.9749 10349.7777 6833.4042 73.1919 -67891.2313 -502.5865 0.0000 0.0000 22104.4435 -27163.0255 312.3691 -49267.4690 -26991.9470 310.0856 72.0821 93.2540 310721.9818 -1.6740 -0.7721 LDB: ============= START OF LOAD BALANCING ============== 46868.3 LDB: ============== END OF LOAD BALANCING =============== 46868.3 LDB: =============== DONE WITH MIGRATION ================ 46868.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46868.7 LDB: Largest compute 108 load 0.039079 is 13.0% of average load 0.300958 LDB: Average compute 0.011369 is 3.8% of average load 0.300958 LDB: TIME 46868.7 LOAD: AVG 0.300958 MAX 0.334121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46868.7 LOAD: AVG 0.300958 MAX 0.334121 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46868.7 LOAD: AVG 0.300958 MAX 0.318993 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46868.7 LDB: =============== DONE WITH MIGRATION ================ 46868.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46396000 -237.816 4.87795 37.0917 4.87795 -563.24 337.011 37.0917 337.011 -534.385 GPRESSURE: 46396000 -164.82 11.9518 -38.2853 -28.5759 -547.998 442.901 150.436 344.513 -540.983 PRESSAVG: 46396000 73.6357 4.68482 -34.1028 4.68482 -37.9659 44.2735 -34.1028 44.2735 12.2931 GPRESSAVG: 46396000 75.1712 5.26269 -35.1785 3.21246 -37.798 47.7546 -34.3656 46.0082 13.274 TIMING: 46396000 CPU: 46869, 0.00894561/step Wall: 46869, 0.00894561/step, 8.95555 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46396000 1855.5107 10406.2723 6854.1289 70.2217 -67764.7317 -597.2351 0.0000 0.0000 21978.9002 -27196.9329 310.5949 -49175.8331 -27028.8270 310.4696 -445.1469 -417.9335 310588.5802 15.9876 16.8824 PRESSURE: 46396500 -31.9786 29.7476 -239.805 29.7476 -76.3478 -137.156 -239.805 -137.156 -81.6695 GPRESSURE: 46396500 9.12679 -131.526 -263.953 79.9514 -197.068 -155.659 8.49308 46.5157 1.00966 PRESSAVG: 46396500 -18.955 2.7875 -68.3639 2.7875 -8.15334 45.7814 -68.3639 45.7814 -10.6736 GPRESSAVG: 46396500 -16.3959 3.24201 -67.6376 2.29337 -9.30216 45.6424 -65.3968 47.9401 -10.9968 TIMING: 46396500 CPU: 46873.5, 0.00892446/step Wall: 46873.5, 0.00892446/step, 8.93314 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46396500 1829.3913 10381.4165 6859.9891 93.5756 -67680.1691 -651.5535 0.0000 0.0000 21981.8356 -27185.5146 310.6364 -49167.3502 -27010.7356 310.2754 -63.3320 -62.3104 312015.2481 -12.5940 -12.2316 PRESSURE: 46397000 306.391 -209.801 158.776 -209.801 -171.817 -239.23 158.776 -239.23 -48.5644 GPRESSURE: 46397000 226.93 -265.23 137.462 36.0098 -45.9555 -181.745 164.86 -242.059 -25.7454 PRESSAVG: 46397000 62.4313 -15.4344 -4.56714 -15.4344 0.178184 16.6179 -4.56714 16.6179 -0.951707 GPRESSAVG: 46397000 60.1213 -15.859 -6.3033 -13.9349 1.99632 17.4 -6.57064 17.7162 -1.40673 TIMING: 46397000 CPU: 46877.9, 0.00887343/step Wall: 46877.9, 0.00887343/step, 8.88083 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46397000 1878.1707 10408.9246 6788.5350 66.5375 -67758.3800 -573.7736 0.0000 0.0000 21997.2426 -27192.7433 310.8541 -49189.9859 -27021.9937 309.5402 28.6699 51.7430 311965.9154 20.5526 20.2370 LDB: ============= START OF LOAD BALANCING ============== 46882.5 LDB: ============== END OF LOAD BALANCING =============== 46882.5 LDB: =============== DONE WITH MIGRATION ================ 46882.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46882.9 LDB: Largest compute 125 load 0.039017 is 13.0% of average load 0.300650 LDB: Average compute 0.011364 is 3.8% of average load 0.300650 LDB: TIME 46882.9 LOAD: AVG 0.30065 MAX 0.322084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46882.9 LOAD: AVG 0.30065 MAX 0.322084 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46882.9 LOAD: AVG 0.30065 MAX 0.318438 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46882.9 LDB: =============== DONE WITH MIGRATION ================ 46882.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46397500 -48.826 81.5556 487.86 81.5556 241.035 352.821 487.86 352.821 471.386 GPRESSURE: 46397500 -64.1302 -85.3713 492.154 119.174 255.411 392.103 431.231 316.564 489.015 PRESSAVG: 46397500 -1.92347 40.6393 15.7887 40.6393 49.9155 -25.243 15.7887 -25.243 11.4869 GPRESSAVG: 46397500 -0.683483 41.1269 14.9544 37.4874 48.1016 -24.1508 15.7925 -25.6395 10.6951 TIMING: 46397500 CPU: 46882.4, 0.00889338/step Wall: 46882.4, 0.00889338/step, 8.89955 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46397500 1855.0976 10366.6536 6819.3674 79.5364 -67826.7273 -404.6173 0.0000 0.0000 21962.3444 -27148.3451 310.3610 -49110.6895 -26981.7890 310.2719 221.1985 226.7653 312101.8795 19.8263 19.3711 PRESSURE: 46398000 327.989 154.326 -86.8708 154.326 -126.78 -189.076 -86.8708 -189.076 586.22 GPRESSURE: 46398000 280.486 -91.682 -199.296 -18.6376 -55.4924 -377.572 -89.0507 -287.838 587.071 PRESSAVG: 46398000 40.1636 -25.5805 40.3766 -25.5805 11.1692 6.84489 40.3766 6.84489 36.7124 GPRESSAVG: 46398000 39.4719 -25.7516 40.8287 -23.5097 10.4316 7.62733 41.2887 7.13904 36.4403 TIMING: 46398000 CPU: 46886.9, 0.00891382/step Wall: 46886.9, 0.00891382/step, 8.91877 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46398000 1877.6119 10288.1007 6822.2192 86.6974 -67778.3825 -401.5810 0.0000 0.0000 21835.9861 -27269.3481 308.5753 -49105.3342 -27092.0927 310.1102 262.4764 270.6882 311105.5699 29.3484 28.7813 PRESSURE: 46398500 478.566 -160.774 -353.274 -160.774 317.775 15.8646 -353.274 15.8646 -344.575 GPRESSURE: 46398500 417.469 -102.573 -193.039 -17.9172 438.891 -6.98895 -333.943 -97.4316 -304.015 PRESSAVG: 46398500 49.3059 15.2586 24.1878 15.2586 -42.6642 -71.4484 24.1878 -71.4484 17.8849 GPRESSAVG: 46398500 49.9539 15.6956 25.4422 12.4359 -43.124 -74.6688 23.6622 -68.7855 15.7326 TIMING: 46398500 CPU: 46891.3, 0.00888267/step Wall: 46891.3, 0.00888267/step, 8.88637 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46398500 1886.9726 10304.9783 6802.8567 71.2784 -67363.0167 -712.2840 0.0000 0.0000 21853.6535 -27155.5612 308.8250 -49009.2148 -26996.3309 309.4346 150.5886 184.1149 312342.0453 8.1755 7.5208 LDB: ============= START OF LOAD BALANCING ============== 46896.8 LDB: ============== END OF LOAD BALANCING =============== 46896.8 LDB: =============== DONE WITH MIGRATION ================ 46896.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46897.2 LDB: Largest compute 123 load 0.039253 is 13.0% of average load 0.301833 LDB: Average compute 0.011363 is 3.8% of average load 0.301833 LDB: TIME 46897.2 LOAD: AVG 0.301833 MAX 0.325042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46897.2 LOAD: AVG 0.301833 MAX 0.325042 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46897.2 LOAD: AVG 0.301833 MAX 0.319858 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46897.2 LDB: =============== DONE WITH MIGRATION ================ 46897.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46399000 0.677411 -51.1024 -56.4805 -51.1024 40.085 -21.7874 -56.4805 -21.7874 146.293 GPRESSURE: 46399000 290.581 -88.4608 -174.585 -155.699 -100.465 -218.74 44.8114 -127.355 133.274 PRESSAVG: 46399000 13.7842 34.7784 4.10615 34.7784 12.9793 -38.9055 4.10615 -38.9055 14.4957 GPRESSAVG: 46399000 14.4163 33.6229 4.88063 35.3444 10.0019 -37.113 3.58412 -41.7812 15.1158 TIMING: 46399000 CPU: 46895.8, 0.00892003/step Wall: 46895.8, 0.00892003/step, 8.92251 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46399000 1807.8510 10335.7110 6778.4016 86.4630 -67525.6333 -547.6223 0.0000 0.0000 21902.2817 -27162.5473 309.5122 -49064.8290 -26983.7248 309.2985 62.3519 107.7967 311943.8778 13.7530 13.1780 PRESSURE: 46399500 93.9077 -578.32 -129.712 -578.32 -3.9377 -338.021 -129.712 -338.021 769.335 GPRESSURE: 46399500 146.627 -370.612 -60.4113 -726.806 122.812 -325.661 -30.5228 -251.426 693.497 PRESSAVG: 46399500 -35.016 -51.5534 28.0239 -51.5534 -28.6814 41.7894 28.0239 41.7894 -3.62906 GPRESSAVG: 46399500 -34.458 -51.8418 28.0472 -50.5534 -27.8883 42.3613 29.1595 41.7161 -6.07138 TIMING: 46399500 CPU: 46900.2, 0.00886289/step Wall: 46900.2, 0.00886289/step, 8.86412 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46399500 1852.1449 10379.0965 6757.3280 90.8442 -67719.8748 -481.9314 0.0000 0.0000 21978.7744 -27143.6180 310.5932 -49122.3925 -26970.4417 309.6530 286.4350 320.9787 310939.5124 -22.4421 -22.8059 PRESSURE: 46400000 -165.133 -285.736 33.9763 -285.736 -481.57 179.025 33.9763 179.025 -674.371 GPRESSURE: 46400000 -125.169 -264.821 84.0565 -356.906 -338.984 316.885 -60.1497 127.447 -716.275 PRESSAVG: 46400000 -27.8998 -4.82965 -23.4036 -4.82965 14.831 41.8649 -23.4036 41.8649 16.2113 GPRESSAVG: 46400000 -28.2055 -3.60951 -23.703 -4.29772 15.167 40.8819 -23.5783 41.8034 17.2577 TIMING: 46400000 CPU: 46904.6, 0.00889096/step Wall: 46904.6, 0.00889096/step, 8.89096 hours remaining, 3762.855469 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: 46400000 1857.1861 10353.5599 6789.0444 73.7446 -67401.1793 -877.3379 0.0000 0.0000 22074.1055 -27130.8767 311.9403 -49204.9822 -26954.8251 310.1835 -440.3579 -393.4760 310932.2037 1.0475 1.4064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46400000 WRITING COORDINATES TO DCD FILE AT STEP 46400000 WRITING COORDINATES TO RESTART FILE AT STEP 46400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46400500 -305.164 23.7116 -503.027 23.7116 -226.162 220.179 -503.027 220.179 550.939 GPRESSURE: 46400500 -224.625 -226.187 -363.358 39.4146 -328.138 397.97 -559.402 245.184 564.356 PRESSAVG: 46400500 -8.11872 -92.0144 11.5919 -92.0144 34.0769 -25.657 11.5919 -25.657 -4.83477 GPRESSAVG: 46400500 -7.25163 -93.8492 12.283 -89.4148 32.724 -25.2448 11.9779 -26.1487 -6.04303 TIMING: 46400500 CPU: 46909.1, 0.00890941/step Wall: 46909.1, 0.00890941/step, 8.90817 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46400500 1808.3056 10270.5421 6840.9101 81.6772 -67679.1675 -564.3531 0.0000 0.0000 21996.8781 -27245.2075 310.8490 -49242.0857 -27073.4758 311.0716 6.5376 3.8640 312050.6694 7.0411 6.4765 LDB: ============= START OF LOAD BALANCING ============== 46911 LDB: ============== END OF LOAD BALANCING =============== 46911 LDB: =============== DONE WITH MIGRATION ================ 46911 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46911.4 LDB: Largest compute 280 load 0.039655 is 13.2% of average load 0.301505 LDB: Average compute 0.011377 is 3.8% of average load 0.301505 LDB: TIME 46911.4 LOAD: AVG 0.301505 MAX 0.327397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46911.4 LOAD: AVG 0.301505 MAX 0.327397 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46911.4 LOAD: AVG 0.301505 MAX 0.319578 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46911.4 LDB: =============== DONE WITH MIGRATION ================ 46911.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46401000 143.864 -53.5813 257.138 -53.5813 58.4968 124.878 257.138 124.878 -532.127 GPRESSURE: 46401000 95.9871 39.2805 146.039 -141.927 32.4651 42.953 300.359 244.957 -330.971 PRESSAVG: 46401000 -15.6327 5.08372 -43.1129 5.08372 17.4221 -15.6966 -43.1129 -15.6966 9.37774 GPRESSAVG: 46401000 -15.624 8.1521 -42.2166 1.76708 16.9081 -16.6531 -42.7907 -16.223 8.70594 TIMING: 46401000 CPU: 46913.5, 0.00889527/step Wall: 46913.5, 0.00889527/step, 8.8928 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46401000 1927.2862 10390.8920 6833.3210 93.0742 -67641.3833 -697.2170 0.0000 0.0000 22234.8691 -26859.1579 314.2122 -49094.0270 -26685.8153 311.4228 -109.9221 -67.5063 310522.1682 3.7224 3.3300 PRESSURE: 46401500 273.077 -317.721 -59.1827 -317.721 616.021 -9.91915 -59.1827 -9.91915 -207.171 GPRESSURE: 46401500 291.719 65.0897 -6.88089 -228.215 639.293 -24.9414 -40.7138 -22.2084 -238.091 PRESSAVG: 46401500 29.732 -14.0369 0.851957 -14.0369 -9.95332 55.6447 0.851957 55.6447 -12.5936 GPRESSAVG: 46401500 29.4539 -13.2188 -0.435056 -13.55 -8.8497 56.879 3.9867 54.4222 -12.3423 TIMING: 46401500 CPU: 46918, 0.00886178/step Wall: 46918, 0.00886178/step, 8.85809 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46401500 1875.6197 10459.3023 6879.2080 83.0245 -67911.1639 -496.4035 0.0000 0.0000 21978.6199 -27131.7929 310.5910 -49110.4129 -26951.5307 311.4435 227.3088 230.9738 310915.9617 2.3950 2.7540 PRESSURE: 46402000 -376.474 -80.2481 -79.3029 -80.2481 185.909 -156.939 -79.3029 -156.939 -297.682 GPRESSURE: 46402000 -247.914 24.4769 -96.9638 -171.166 65.3553 -9.42319 -10.6573 -111.835 -252.082 PRESSAVG: 46402000 -24.3926 -37.3237 -48.8093 -37.3237 -16.4562 24.4164 -48.8093 24.4164 27.4929 GPRESSAVG: 46402000 -23.8931 -39.6375 -46.2158 -37.2984 -18.3839 25.3203 -49.2343 24.7723 25.6777 TIMING: 46402000 CPU: 46922.4, 0.00885012/step Wall: 46922.4, 0.00885012/step, 8.84521 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46402000 1842.6975 10368.4567 6839.6833 96.4922 -67832.2276 -558.9885 0.0000 0.0000 21913.9869 -27329.8995 309.6776 -49243.8864 -27160.6146 309.8193 -162.7491 -144.8801 311254.7589 -4.4520 -5.5331 LDB: ============= START OF LOAD BALANCING ============== 46925.2 LDB: ============== END OF LOAD BALANCING =============== 46925.2 LDB: =============== DONE WITH MIGRATION ================ 46925.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46925.6 LDB: Largest compute 2581 load 0.037814 is 12.6% of average load 0.299967 LDB: Average compute 0.011349 is 3.8% of average load 0.299967 LDB: TIME 46925.6 LOAD: AVG 0.299967 MAX 0.324539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46925.6 LOAD: AVG 0.299967 MAX 0.324539 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46925.6 LOAD: AVG 0.299967 MAX 0.317128 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46925.6 LDB: =============== DONE WITH MIGRATION ================ 46925.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46402500 -167.262 -181.947 72.8147 -181.947 245.607 70.9781 72.8147 70.9781 -243.125 GPRESSURE: 46402500 -109.699 -14.3702 -245.109 -74.2854 116.142 129.079 139.93 158.367 -160.927 PRESSAVG: 46402500 26.1535 -34.9807 -46.7584 -34.9807 25.837 -5.29921 -46.7584 -5.29921 -12.2998 GPRESSAVG: 46402500 25.8083 -33.1992 -48.2443 -34.6891 26.4279 -5.19993 -47.1284 -6.1366 -13.6668 TIMING: 46402500 CPU: 46926.8, 0.00887635/step Wall: 46926.8, 0.00887635/step, 8.87018 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46402500 1827.4981 10271.2390 6873.4932 102.5156 -67752.3652 -632.6423 0.0000 0.0000 21939.9393 -27370.3223 310.0444 -49310.2616 -27186.7030 309.1398 -54.9266 -51.4949 312656.2127 13.2303 12.8565 PRESSURE: 46403000 -239.452 195.081 310.765 195.081 -194.846 14.7458 310.765 14.7458 -279.774 GPRESSURE: 46403000 -82.6723 178.262 279.686 150.817 -212.28 29.8299 205.64 -102.861 -351.878 PRESSAVG: 46403000 -17.6106 -16.9042 -33.1376 -16.9042 6.96246 6.32319 -33.1376 6.32319 -14.1004 GPRESSAVG: 46403000 -17.9767 -17.8265 -30.6177 -14.3204 7.16762 6.13586 -34.2588 5.24897 -13.9734 TIMING: 46403000 CPU: 46931.3, 0.00888333/step Wall: 46931.3, 0.00888333/step, 8.87593 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46403000 1870.9695 10392.7193 6903.8010 86.6861 -67621.0878 -599.9431 0.0000 0.0000 21938.7441 -27028.1111 310.0275 -48966.8552 -26870.5444 310.0302 -238.0241 -215.6098 311687.5504 -8.2495 -8.2608 PRESSURE: 46403500 -270.852 134.392 121.91 134.392 -497.398 401.761 121.91 401.761 -78.0514 GPRESSURE: 46403500 -182.854 51.8208 129.928 -36.8482 -357.119 394.367 83.2802 295.257 -235.85 PRESSAVG: 46403500 -14.6267 18.5104 -9.20542 18.5104 24.743 54.4904 -9.20542 54.4904 -6.15526 GPRESSAVG: 46403500 -13.9495 18.0737 -10.4033 16.3867 23.6037 54.6827 -9.81372 57.6661 -3.61024 TIMING: 46403500 CPU: 46935.7, 0.00891611/step Wall: 46935.7, 0.00891611/step, 8.90744 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46403500 1898.1788 10349.8018 6838.4836 78.0609 -67502.0110 -720.9761 0.0000 0.0000 22104.0058 -26954.4563 312.3629 -49058.4620 -26785.5212 310.9676 -282.1005 -258.6076 311821.0118 1.3204 2.0147 LDB: ============= START OF LOAD BALANCING ============== 46939.4 LDB: ============== END OF LOAD BALANCING =============== 46939.4 LDB: =============== DONE WITH MIGRATION ================ 46939.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46939.8 LDB: Largest compute 280 load 0.038662 is 12.8% of average load 0.301386 LDB: Average compute 0.011356 is 3.8% of average load 0.301386 LDB: TIME 46939.8 LOAD: AVG 0.301386 MAX 0.326307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46939.8 LOAD: AVG 0.301386 MAX 0.326307 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46939.8 LOAD: AVG 0.301386 MAX 0.317866 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46939.8 LDB: =============== DONE WITH MIGRATION ================ 46939.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46404000 569.485 116.676 210.521 116.676 52.0899 27.5474 210.521 27.5474 228.921 GPRESSURE: 46404000 632.283 153.361 11.6739 -53.9998 189.743 142.044 214.48 -16.3563 82.9866 PRESSAVG: 46404000 -39.6367 -70.5841 -29.5502 -70.5841 26.6166 5.14959 -29.5502 5.14959 -11.7197 GPRESSAVG: 46404000 -40.3606 -72.6908 -31.0791 -71.0547 26.4612 4.32503 -28.3214 4.65138 -10.3191 TIMING: 46404000 CPU: 46940.2, 0.00887394/step Wall: 46940.2, 0.00887394/step, 8.86408 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46404000 1857.3498 10318.9415 6898.6953 70.9333 -67714.9755 -576.0159 0.0000 0.0000 22021.2757 -27123.7959 311.1938 -49145.0716 -26955.5752 311.1334 283.4985 301.6711 310820.0478 -8.2466 -8.0728 PRESSURE: 46404500 -196.437 214.245 -218.09 214.245 74.6197 -245.049 -218.09 -245.049 -301.053 GPRESSURE: 46404500 -74.6746 213.46 -291.94 -55.5715 63.5256 -166.517 -272.864 -366.042 -293.114 PRESSAVG: 46404500 -101.244 3.37611 8.89094 3.37611 72.7472 53.9545 8.89094 53.9545 21.5219 GPRESSAVG: 46404500 -102.423 3.43761 10.1026 4.09104 74.3196 53.6504 9.03316 53.5583 22.033 TIMING: 46404500 CPU: 46944.6, 0.00885823/step Wall: 46944.6, 0.00885824/step, 8.84716 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46404500 1860.1444 10345.9810 6782.4379 85.3823 -67581.8560 -655.3237 0.0000 0.0000 22013.8260 -27149.4082 311.0885 -49163.2342 -26979.4619 310.7390 -140.9568 -101.4211 312638.8166 -2.3249 -2.0235 PRESSURE: 46405000 -190.362 420.66 70.0912 420.66 -140.438 -28.0732 70.0912 -28.0732 -205.433 GPRESSURE: 46405000 -128.396 399.755 37.7228 291.99 -242.295 -4.75668 -14.9479 -160.462 -61.4117 PRESSAVG: 46405000 -7.29529 97.556 -13.473 97.556 -0.838873 -27.6265 -13.473 -27.6265 -10.4918 GPRESSAVG: 46405000 -5.72896 98.3852 -13.2948 100.56 -0.843635 -28.4038 -13.6318 -26.5105 -10.7856 TIMING: 46405000 CPU: 46949.1, 0.00895942/step Wall: 46949.1, 0.00895942/step, 8.94698 hours remaining, 3762.855469 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: 46405000 1899.0754 10368.1222 6830.3278 88.5213 -67498.9556 -623.7978 0.0000 0.0000 21864.1397 -27072.5670 308.9732 -48936.7067 -26911.5347 310.6462 -178.7442 -144.0341 312344.0927 -6.2087 -5.7861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46405000 WRITING COORDINATES TO DCD FILE AT STEP 46405000 WRITING COORDINATES TO RESTART FILE AT STEP 46405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46405000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 46953.8 LDB: ============== END OF LOAD BALANCING =============== 46953.8 LDB: =============== DONE WITH MIGRATION ================ 46953.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46954.1 LDB: Largest compute 125 load 0.037272 is 12.4% of average load 0.299948 LDB: Average compute 0.011295 is 3.8% of average load 0.299948 LDB: TIME 46954.1 LOAD: AVG 0.299948 MAX 0.321228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46954.1 LOAD: AVG 0.299948 MAX 0.321228 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46954.1 LOAD: AVG 0.299948 MAX 0.317715 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46954.1 LDB: =============== DONE WITH MIGRATION ================ 46954.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46405500 -49.3 221.198 147.241 221.198 -551.901 59.4967 147.241 59.4967 944.049 GPRESSURE: 46405500 -93.3531 157.705 176.233 116.946 -304.667 -43.0622 49.8394 147.329 836.133 PRESSAVG: 46405500 -59.8579 84.6809 20.5628 84.6809 -19.4672 42.7644 20.5628 42.7644 14.1949 GPRESSAVG: 46405500 -61.2898 85.556 22.5548 81.1727 -18.5385 44.724 20.3435 40.9695 15.32 TIMING: 46405500 CPU: 46953.6, 0.00910997/step Wall: 46953.6, 0.00910997/step, 9.09605 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46405500 1849.0075 10336.6574 6838.9082 90.0132 -67977.2821 -362.4583 0.0000 0.0000 21832.9072 -27392.2470 308.5318 -49225.1541 -27217.1764 310.5479 114.2827 146.0378 311574.6829 -21.7101 -21.5028 PRESSURE: 46406000 328.727 70.8438 153.874 70.8438 211.533 5.31934 153.874 5.31934 -113.355 GPRESSURE: 46406000 440.845 -103.147 291.04 31.9374 210.726 -114.409 128.963 -127.246 -231.126 PRESSAVG: 46406000 -21.2635 73.6554 6.62837 73.6554 13.4323 -28.9147 6.62837 -28.9147 -43.4458 GPRESSAVG: 46406000 -20.1215 72.0701 4.69446 73.9897 11.7434 -29.5007 5.79153 -28.9596 -43.2692 TIMING: 46406000 CPU: 46958.1, 0.00895925/step Wall: 46958.1, 0.00895925/step, 8.94432 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46406000 1843.6912 10374.2756 6816.1446 79.8580 -67915.2127 -536.2759 0.0000 0.0000 21958.2690 -27379.2501 310.3034 -49337.5191 -27214.2532 308.6913 142.3018 140.1482 311462.3400 -17.0923 -17.2158 PRESSURE: 46406500 -186.792 547.493 -122.374 547.493 -249.617 -609.52 -122.374 -609.52 261.741 GPRESSURE: 46406500 -184.386 527.488 -39.3965 553.048 -244.24 -728.19 84.1012 -292.922 225.077 PRESSAVG: 46406500 -57.8644 56.9328 -11.786 56.9328 85.3541 76.6064 -11.786 76.6064 -9.75726 GPRESSAVG: 46406500 -57.1413 58.7782 -12.5428 56.728 86.5434 77.6754 -13.2381 73.6683 -10.08 TIMING: 46406500 CPU: 46962.5, 0.00887916/step Wall: 46962.5, 0.00887916/step, 8.86312 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46406500 1872.8522 10387.8111 6833.6625 86.0551 -67816.9929 -608.7252 0.0000 0.0000 21936.1638 -27309.1734 309.9910 -49245.3372 -27139.0489 309.2476 -58.2226 -67.8498 311437.6978 5.9108 6.4407 LDB: ============= START OF LOAD BALANCING ============== 46968.1 LDB: ============== END OF LOAD BALANCING =============== 46968.1 LDB: =============== DONE WITH MIGRATION ================ 46968.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46968.4 LDB: Largest compute 280 load 0.040741 is 13.5% of average load 0.301192 LDB: Average compute 0.011383 is 3.8% of average load 0.301192 LDB: TIME 46968.4 LOAD: AVG 0.301192 MAX 0.32421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46968.4 LOAD: AVG 0.301192 MAX 0.32421 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46968.4 LOAD: AVG 0.301192 MAX 0.317627 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46968.4 LDB: =============== DONE WITH MIGRATION ================ 46968.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46407000 169.959 194.214 -136.428 194.214 363.514 -160.943 -136.428 -160.943 -164.924 GPRESSURE: 46407000 52.5777 -7.47526 -114.841 244.791 473.804 -193.972 -37.5339 -163.513 -85.7173 PRESSAVG: 46407000 -49.6614 57.5838 -75.0059 57.5838 124.115 28.8164 -75.0059 28.8164 5.95581 GPRESSAVG: 46407000 -49.7828 58.1236 -74.2685 56.062 122.965 29.6191 -74.7407 32.822 7.52391 TIMING: 46407000 CPU: 46967, 0.00895285/step Wall: 46967, 0.00895285/step, 8.93544 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46407000 1830.8662 10306.7408 6842.9953 88.6586 -67524.0996 -698.2178 0.0000 0.0000 21987.9100 -27165.1466 310.7223 -49153.0565 -26998.2764 310.3043 122.8493 146.8880 311615.8502 26.8030 26.9019 PRESSURE: 46407500 300.602 -332.507 -138.895 -332.507 177.401 -54.2144 -138.895 -54.2144 80.8787 GPRESSURE: 46407500 332.423 -200.056 -63.4883 -417.706 121.46 -175.013 -275.616 103.929 197.036 PRESSAVG: 46407500 -35.727 -29.412 -3.7496 -29.412 48.5671 -30.6406 -3.7496 -30.6406 15.2118 GPRESSAVG: 46407500 -35.9644 -28.5644 -4.38843 -27.725 49.7914 -30.8882 -5.12871 -30.9112 14.8049 TIMING: 46407500 CPU: 46971.5, 0.0089504/step Wall: 46971.5, 0.0089504/step, 8.93175 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46407500 1865.4733 10364.7767 6905.3368 77.3174 -67698.6333 -545.5881 0.0000 0.0000 21733.5144 -27297.8028 307.1273 -49031.3172 -27135.8861 309.5150 186.2940 216.9730 310613.9996 9.3506 9.5440 PRESSURE: 46408000 -9.47334 246.933 99.0359 246.933 -18.5554 354.088 99.0359 354.088 265.674 GPRESSURE: 46408000 2.14601 272.682 201.176 158.103 61.7774 238.772 -14.5286 360.664 170.646 PRESSAVG: 46408000 -19.5488 17.9825 14.5874 17.9825 19.5728 -14.0315 14.5874 -14.0315 -7.4362 GPRESSAVG: 46408000 -18.7113 16.4172 13.1999 14.5654 18.5739 -13.027 16.1104 -13.6494 -6.759 TIMING: 46408000 CPU: 46975.9, 0.00889655/step Wall: 46975.9, 0.00889655/step, 8.87678 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46408000 1830.9963 10302.8873 6860.4804 85.4245 -67755.0698 -579.6508 0.0000 0.0000 21794.2046 -27460.7275 307.9849 -49254.9322 -27287.4528 308.5985 79.2151 78.1897 310682.3221 -2.4708 -2.2988 PRESSURE: 46408500 -551.103 -35.1207 361.272 -35.1207 406.203 240.622 361.272 240.622 228.243 GPRESSURE: 46408500 -369.396 -211.159 288.556 107.645 360.51 82.4442 546.938 151.183 130.357 PRESSAVG: 46408500 -84.8225 -10.1174 27.0594 -10.1174 81.9275 9.79904 27.0594 9.79904 -10.4584 GPRESSAVG: 46408500 -84.465 -7.87345 27.3305 -10.1392 80.9772 10.5433 29.9433 9.68726 -10.2084 TIMING: 46408500 CPU: 46980.4, 0.00891687/step Wall: 46980.4, 0.00891687/step, 8.89582 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46408500 1819.9998 10318.9150 6875.1832 88.9346 -67774.4083 -535.1386 0.0000 0.0000 21821.0379 -27385.4764 308.3641 -49206.5143 -27203.7169 309.4500 27.7812 40.4903 311912.0138 -4.4511 -4.5654 LDB: ============= START OF LOAD BALANCING ============== 46982.3 LDB: ============== END OF LOAD BALANCING =============== 46982.3 LDB: =============== DONE WITH MIGRATION ================ 46982.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46982.7 LDB: Largest compute 2485 load 0.038064 is 12.7% of average load 0.300023 LDB: Average compute 0.011332 is 3.8% of average load 0.300023 LDB: TIME 46982.7 LOAD: AVG 0.300023 MAX 0.318103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46982.7 LOAD: AVG 0.300023 MAX 0.318103 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46982.7 LOAD: AVG 0.300023 MAX 0.317791 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46982.7 LDB: =============== DONE WITH MIGRATION ================ 46982.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46409000 -204.427 144.388 244.664 144.388 398.757 109.765 244.664 109.765 597.795 GPRESSURE: 46409000 -195.422 73.5046 78.633 100.701 439.226 -7.16652 31.9721 134.787 594.134 PRESSAVG: 46409000 5.83616 2.04412 21.9465 2.04412 17.1252 61.7527 21.9465 61.7527 2.06954 GPRESSAVG: 46409000 3.56663 3.22151 21.3506 4.06081 20.2638 61.043 19.9008 61.055 0.619014 TIMING: 46409000 CPU: 46984.9, 0.00897034/step Wall: 46984.9, 0.00897034/step, 8.94792 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46409000 1819.0482 10322.8587 6903.5067 110.9398 -67604.3912 -719.9869 0.0000 0.0000 21962.5564 -27205.4682 310.3640 -49168.0246 -27029.8365 309.0557 264.0419 279.3130 310933.2093 8.3436 8.1498 PRESSURE: 46409500 -54.5775 -342.351 -90.3994 -342.351 -81.9665 143.787 -90.3994 143.787 673.715 GPRESSURE: 46409500 -114.616 -229.638 4.66929 -211.505 26.5646 176.033 112.971 -92.7581 570.639 PRESSAVG: 46409500 -70.5589 19.1255 -15.9034 19.1255 64.578 -25.6928 -15.9034 -25.6928 26.6393 GPRESSAVG: 46409500 -68.7042 19.4057 -16.2893 20.1659 65.4125 -25.9065 -13.3212 -24.9344 25.7424 TIMING: 46409500 CPU: 46989.3, 0.00889983/step Wall: 46989.3, 0.00889983/step, 8.87635 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46409500 1857.8032 10227.8841 6849.7144 83.3297 -67788.0278 -478.7724 0.0000 0.0000 22009.5678 -27238.5011 311.0283 -49248.0689 -27058.9760 309.0946 179.0569 160.8624 312321.9413 6.8862 7.4836 PRESSURE: 46410000 -305.438 415.315 -182.428 415.315 -551.415 -104.332 -182.428 -104.332 29.2274 GPRESSURE: 46410000 -63.6313 498.497 -208.221 356.16 -625.262 -65.4451 -78.7256 -70.0747 -52.2915 PRESSAVG: 46410000 -15.9425 -19.1226 25.7908 -19.1226 46.2396 3.88447 25.7908 3.88447 31.5601 GPRESSAVG: 46410000 -15.7462 -17.6663 23.944 -18.3678 45.3024 5.58386 24.6609 4.13917 31.0622 TIMING: 46410000 CPU: 46993.8, 0.00894229/step Wall: 46993.8, 0.00894229/step, 8.91745 hours remaining, 3762.855469 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: 46410000 1884.1917 10275.3647 6865.8854 83.0029 -67668.5844 -524.9469 0.0000 0.0000 21644.9570 -27440.1297 305.8758 -49085.0866 -27263.4697 309.5467 -275.8751 -247.0616 312345.7524 20.6191 20.2061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46410000 WRITING COORDINATES TO DCD FILE AT STEP 46410000 WRITING COORDINATES TO RESTART FILE AT STEP 46410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46410000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 46996.7 LDB: ============== END OF LOAD BALANCING =============== 46996.7 LDB: =============== DONE WITH MIGRATION ================ 46996.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 46997 LDB: Largest compute 280 load 0.039036 is 13.0% of average load 0.301176 LDB: Average compute 0.011340 is 3.8% of average load 0.301176 LDB: TIME 46997 LOAD: AVG 0.301176 MAX 0.324868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 46997 LOAD: AVG 0.301176 MAX 0.324868 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 46997 LOAD: AVG 0.301176 MAX 0.318956 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 46997 LDB: =============== DONE WITH MIGRATION ================ 46997 Info: useSync: 1 useProxySync: 0 PRESSURE: 46410500 -137.512 -30.7253 296.736 -30.7253 -123.22 -285.964 296.736 -285.964 330.474 GPRESSURE: 46410500 -259.122 19.0195 176.98 8.02341 19.7637 -244.46 544.771 -356.485 305.575 PRESSAVG: 46410500 -53.3934 0.0885579 8.50402 0.0885579 75.7105 -10.5472 8.50402 -10.5472 11.4501 GPRESSAVG: 46410500 -53.3971 1.19816 7.29614 -1.24612 76.75 -11.2556 8.48818 -12.1029 10.9367 TIMING: 46410500 CPU: 46998.3, 0.0089017/step Wall: 46998.3, 0.0089017/step, 8.87574 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46410500 1917.5764 10298.4256 6798.4581 82.2802 -67970.7944 -490.3198 0.0000 0.0000 21969.2792 -27395.0946 310.4590 -49364.3738 -27222.7436 308.4667 23.2474 22.0721 309289.3151 11.2558 11.4299 PRESSURE: 46411000 429.143 -224.265 -284.424 -224.265 638.656 -154.345 -284.424 -154.345 -120.532 GPRESSURE: 46411000 548.006 -191.866 -308.952 -277.983 478.992 -254.751 -173.984 -168.977 -25.957 PRESSAVG: 46411000 -23.645 -7.63809 32.5557 -7.63809 60.1343 -40.8975 32.5557 -40.8975 -0.26759 GPRESSAVG: 46411000 -24.5289 -8.16426 31.9688 -6.45751 60.9916 -40.6477 33.3366 -40.0781 -0.0145543 TIMING: 46411000 CPU: 47002.7, 0.00887357/step Wall: 47002.7, 0.00887357/step, 8.84645 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46411000 1820.9984 10388.5261 6783.1958 88.4003 -67895.7195 -591.5047 0.0000 0.0000 21993.8175 -27412.2861 310.8057 -49406.1035 -27246.5535 309.2389 315.7557 333.6804 310111.6382 12.0739 12.1494 PRESSURE: 46411500 326.774 -36.899 -355.148 -36.899 13.5205 -230.818 -355.148 -230.818 -178.216 GPRESSURE: 46411500 323.57 -193.718 -513.772 -102.574 147.694 -139.772 -20.1904 -168.377 -236.531 PRESSAVG: 46411500 -30.1957 22.6934 -9.94725 22.6934 64.8167 18.6172 -9.94725 18.6172 9.22193 GPRESSAVG: 46411500 -31.3758 21.2196 -10.4138 24.8396 64.5677 19.0184 -10.0435 18.6785 9.60154 TIMING: 46411500 CPU: 47007.2, 0.00893735/step Wall: 47007.2, 0.00893735/step, 8.9088 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46411500 1805.2746 10300.2794 6794.4402 80.3280 -67792.7097 -564.8298 0.0000 0.0000 21946.0009 -27431.2164 310.1300 -49377.2173 -27258.8897 308.7371 54.0259 78.2444 312050.7990 14.6143 14.2645 LDB: ============= START OF LOAD BALANCING ============== 47010.9 LDB: ============== END OF LOAD BALANCING =============== 47010.9 LDB: =============== DONE WITH MIGRATION ================ 47010.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47011.2 LDB: Largest compute 2558 load 0.038112 is 12.7% of average load 0.300565 LDB: Average compute 0.011332 is 3.8% of average load 0.300565 LDB: TIME 47011.3 LOAD: AVG 0.300565 MAX 0.317844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47011.3 LOAD: AVG 0.300565 MAX 0.317844 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47011.3 LOAD: AVG 0.300565 MAX 0.317844 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47011.3 LDB: =============== DONE WITH MIGRATION ================ 47011.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46412000 21.5971 159.25 -95.2814 159.25 -306.892 -98.0226 -95.2814 -98.0226 -454.422 GPRESSURE: 46412000 -6.06689 74.5928 -292.888 45.2131 -230.184 -43.1068 -31.922 51.4218 -466.194 PRESSAVG: 46412000 33.7063 78.3999 -0.658844 78.3999 -27.7196 -21.5421 -0.658844 -21.5421 6.7149 GPRESSAVG: 46412000 34.521 81.4164 0.0426919 81.321 -28.3343 -22.6722 -1.75184 -20.5735 5.86599 TIMING: 46412000 CPU: 47011.6, 0.00889693/step Wall: 47011.6, 0.00889693/step, 8.86727 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46412000 1937.4919 10404.9960 6870.3904 75.0071 -67740.9321 -557.3957 0.0000 0.0000 21831.2017 -27179.2407 308.5077 -49010.4424 -27007.8615 309.1071 -246.5723 -234.1483 312514.6257 4.2339 4.0176 PRESSURE: 46412500 -128.061 280.784 28.1737 280.784 176.963 -44.9625 28.1737 -44.9625 -70.1704 GPRESSURE: 46412500 -2.39997 12.9959 -21.9851 228.999 68.2154 -88.4688 -135.089 289.592 -61.6815 PRESSAVG: 46412500 -96.3342 90.8115 4.10933 90.8115 85.48 -8.25933 4.10933 -8.25933 -9.37576 GPRESSAVG: 46412500 -98.6315 88.6708 6.1021 89.4296 83.5821 -7.90594 4.16021 -9.85279 -6.17444 TIMING: 46412500 CPU: 47016.1, 0.00892755/step Wall: 47016.1, 0.00892755/step, 8.89655 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46412500 1931.0670 10369.2784 6875.1444 77.1732 -67845.3898 -513.9020 0.0000 0.0000 22000.9471 -27105.6817 310.9065 -49106.6288 -26935.6822 311.1313 -7.0895 1.3780 311409.6828 -6.7433 -7.0746 PRESSURE: 46413000 -561.673 -183.567 185.205 -183.567 379.016 225.974 185.205 225.974 -296.02 GPRESSURE: 46413000 -468.673 -93.0125 165.484 -157.356 260.424 20.7073 299.437 253.149 -208.083 PRESSAVG: 46413000 -93.3665 -17.5492 -53.207 -17.5492 90.7279 -60.0586 -53.207 -60.0586 -33.7643 GPRESSAVG: 46413000 -94.0527 -14.5035 -55.6843 -18.5595 90.0574 -63.2366 -51.4525 -58.5929 -33.3325 TIMING: 46413000 CPU: 47020.6, 0.00900171/step Wall: 47020.6, 0.00900171/step, 8.96921 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46413000 1908.9598 10402.4475 6841.2701 84.6532 -67914.6279 -448.6654 0.0000 0.0000 21880.5660 -27245.3967 309.2053 -49125.9627 -27080.3143 310.1802 -159.5590 -138.7772 310988.7196 -12.1343 -12.4426 LDB: ============= START OF LOAD BALANCING ============== 47025.2 LDB: ============== END OF LOAD BALANCING =============== 47025.2 LDB: =============== DONE WITH MIGRATION ================ 47025.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47025.6 LDB: Largest compute 280 load 0.040120 is 13.4% of average load 0.300080 LDB: Average compute 0.011358 is 3.8% of average load 0.300080 LDB: TIME 47025.6 LOAD: AVG 0.30008 MAX 0.322597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47025.6 LOAD: AVG 0.30008 MAX 0.322597 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47025.6 LOAD: AVG 0.30008 MAX 0.318076 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47025.6 LDB: =============== DONE WITH MIGRATION ================ 47025.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46413500 -344.509 -201.56 -115.59 -201.56 -239.667 361.139 -115.59 361.139 -86.3301 GPRESSURE: 46413500 -339.436 -177.668 61.2587 -134.625 -177.574 240.151 99.7563 330.306 -120.706 PRESSAVG: 46413500 -7.9955 15.5266 -2.93828 15.5266 0.600441 -69.864 -2.93828 -69.864 10.2426 GPRESSAVG: 46413500 -8.95461 13.1102 1.4762 16.6149 0.713559 -68.7326 -2.16954 -70.9438 11.0003 TIMING: 46413500 CPU: 47025, 0.00890783/step Wall: 47025, 0.00890783/step, 8.87443 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46413500 1890.8936 10368.8598 6876.7078 85.4838 -67682.3550 -752.3926 0.0000 0.0000 22044.8832 -27167.9194 311.5274 -49212.8027 -26990.3250 309.9685 -223.5019 -212.5718 310884.4136 0.9492 0.9197 PRESSURE: 46414000 82.3714 104.516 -409.654 104.516 171.841 38.3074 -409.654 38.3074 809.345 GPRESSURE: 46414000 135.454 185.097 -415.607 80.4649 249.582 -116.96 -193.171 183.801 798.206 PRESSAVG: 46414000 -1.21273 -9.23026 -10.6947 -9.23026 -30.6868 -51.4803 -10.6947 -51.4803 8.5761 GPRESSAVG: 46414000 1.12576 -9.49183 -13.2304 -9.91648 -31.4036 -52.7494 -11.8849 -47.9265 8.02755 TIMING: 46414000 CPU: 47029.5, 0.00890124/step Wall: 47029.5, 0.00890124/step, 8.86662 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46414000 1830.5108 10268.0169 6894.0922 77.2048 -67848.3833 -471.5100 0.0000 0.0000 21973.4809 -27276.5878 310.5184 -49250.0687 -27105.0151 310.3363 354.5193 394.4142 311707.3393 -7.7745 -7.4168 PRESSURE: 46414500 -537.352 620.8 -93.9541 620.8 -282.259 28.8819 -93.9541 28.8819 282.376 GPRESSURE: 46414500 -497.049 596.817 -45.7167 652.996 -231.905 4.44529 -80.2091 -47.3637 318.772 PRESSAVG: 46414500 -75.6689 26.7778 44.873 26.7778 51.3121 1.64529 44.873 1.64529 7.07743 GPRESSAVG: 46414500 -76.616 26.0932 46.1853 26.6362 51.5412 3.64212 45.7566 0.740639 7.91227 TIMING: 46414500 CPU: 47033.9, 0.00889245/step Wall: 47033.9, 0.00889245/step, 8.85663 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46414500 1814.8486 10331.4788 6857.8940 86.0048 -67777.0320 -620.5287 0.0000 0.0000 21898.9959 -27408.3386 309.4658 -49307.3345 -27236.4171 309.3550 -179.0781 -136.7273 312516.5453 -5.7598 -5.7209 LDB: ============= START OF LOAD BALANCING ============== 47039.4 LDB: ============== END OF LOAD BALANCING =============== 47039.4 LDB: =============== DONE WITH MIGRATION ================ 47039.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47039.8 LDB: Largest compute 2484 load 0.036109 is 12.0% of average load 0.300872 LDB: Average compute 0.011326 is 3.8% of average load 0.300872 LDB: TIME 47039.8 LOAD: AVG 0.300872 MAX 0.321092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47039.8 LOAD: AVG 0.300872 MAX 0.321092 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47039.8 LOAD: AVG 0.300872 MAX 0.318834 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47039.8 LDB: =============== DONE WITH MIGRATION ================ 47039.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46415000 WRITING COORDINATES TO RESTART FILE AT STEP 46415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46415000 311.86 -55.5652 242.695 -55.5652 278.083 -205.449 242.695 -205.449 198.201 GPRESSURE: 46415000 422.06 120.392 335.803 83.9465 212.451 -366.895 94.5696 -58.4358 211.334 PRESSAVG: 46415000 26.9493 0.933945 -1.50742 0.933945 -53.8836 -26.2391 -1.50742 -26.2391 -6.66877 GPRESSAVG: 46415000 25.7216 1.00826 -0.953761 1.49638 -54.1968 -25.7236 -1.29209 -24.0357 -7.56636 TIMING: 46415000 CPU: 47038.4, 0.00892538/step Wall: 47038.4, 0.00892538/step, 8.88819 hours remaining, 3762.855469 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: 46415000 1852.6268 10385.5451 6890.4672 93.4226 -67763.6671 -467.9011 0.0000 0.0000 21747.9915 -27261.5149 307.3318 -49009.5065 -27097.1931 310.2877 262.7148 281.9481 312655.7309 -11.2010 -12.0139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46415000 PRESSURE: 46415500 836.466 -76.0111 -149.468 -76.0111 -396.683 -149.849 -149.468 -149.849 683.276 GPRESSURE: 46415500 797.174 147.91 -142.699 44.8821 -370.572 -149.225 -39.3645 -392.862 691.893 PRESSAVG: 46415500 112.669 4.47568 -20.7828 4.47568 -97.5329 -27.3266 -20.7828 -27.3266 28.1653 GPRESSAVG: 46415500 112.448 4.01558 -19.8234 5.1483 -95.4476 -26.2901 -20.8646 -26.3992 28.3361 TIMING: 46415500 CPU: 47042.9, 0.00893565/step Wall: 47042.9, 0.00893565/step, 8.89718 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46415500 1804.8263 10361.6559 6900.3413 88.7031 -67914.5343 -415.1378 0.0000 0.0000 21997.8711 -27176.2744 310.8630 -49174.1454 -26997.5605 310.7848 374.3527 372.8319 312005.0215 14.4339 15.1122 PRESSURE: 46416000 382.37 149.784 133.876 149.784 -502.295 -377.078 133.876 -377.078 -29.3513 GPRESSURE: 46416000 477.281 276.737 150.488 210.988 -435.537 -433.572 92.7627 -325.479 -180.071 PRESSAVG: 46416000 -34.356 -5.55019 55.8334 -5.55019 -40.8953 -34.9067 55.8334 -34.9067 -11.2194 GPRESSAVG: 46416000 -34.536 -6.39673 54.7727 -4.18322 -39.8912 -34.2899 55.8813 -34.7297 -10.6323 TIMING: 46416000 CPU: 47047.3, 0.00887898/step Wall: 47047.3, 0.00887898/step, 8.83952 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46416000 1837.7209 10327.7392 6897.3486 83.1400 -67780.9431 -501.5752 0.0000 0.0000 22133.4110 -27003.1586 312.7784 -49136.5696 -26831.3210 311.6310 -49.7587 -46.1088 311989.8063 -28.8235 -28.3532 PRESSURE: 46416500 -182.897 -268.121 -81.6034 -268.121 177.229 -56.3168 -81.6034 -56.3168 134.324 GPRESSURE: 46416500 -226.011 -466.256 -227.431 -378.028 171.914 37.7117 -70.1058 68.2734 184.962 PRESSAVG: 46416500 15.7722 -48.06 64.1303 -48.06 3.9511 3.32588 64.1303 3.32588 -27.7405 GPRESSAVG: 46416500 15.7094 -47.1382 64.0642 -48.0765 3.76197 4.86159 61.5918 1.45235 -28.0875 TIMING: 46416500 CPU: 47051.8, 0.00890117/step Wall: 47051.8, 0.00890117/step, 8.86037 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46416500 1900.7062 10217.3216 6935.3314 87.0015 -67416.2894 -747.9184 0.0000 0.0000 22075.0209 -26948.8263 311.9533 -49023.8472 -26773.8201 310.0573 42.8854 43.6216 309760.4828 -2.6724 -2.8721 LDB: ============= START OF LOAD BALANCING ============== 47053.7 LDB: ============== END OF LOAD BALANCING =============== 47053.7 LDB: =============== DONE WITH MIGRATION ================ 47053.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47054.1 LDB: Largest compute 2512 load 0.039307 is 13.0% of average load 0.301585 LDB: Average compute 0.011386 is 3.8% of average load 0.301585 LDB: TIME 47054.1 LOAD: AVG 0.301585 MAX 0.325181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47054.1 LOAD: AVG 0.301585 MAX 0.325181 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47054.1 LOAD: AVG 0.301585 MAX 0.318267 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47054.1 LDB: =============== DONE WITH MIGRATION ================ 47054.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46417000 -147.422 240.851 -99.1818 240.851 -145.934 -257.748 -99.1818 -257.748 -204.45 GPRESSURE: 46417000 -81.1613 131.611 -208.689 367.668 -87.0306 -164.003 9.51591 -253.341 -217.894 PRESSAVG: 46417000 -132.511 55.9943 -15.7119 55.9943 56.9189 -72.0877 -15.7119 -72.0877 12.3671 GPRESSAVG: 46417000 -132.059 55.3954 -14.4045 55.5902 57.4898 -69.8984 -15.0849 -72.6763 12.9515 TIMING: 46417000 CPU: 47056.2, 0.00887281/step Wall: 47056.2, 0.00887282/step, 8.83092 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46417000 1786.8294 10277.3335 6905.2668 85.2948 -67813.5471 -585.2335 0.0000 0.0000 22125.9504 -27218.1058 312.6730 -49344.0561 -27041.1135 310.4424 -165.9355 -128.6954 311639.9170 -21.0749 -20.5394 PRESSURE: 46417500 -474.043 303.71 -96.0849 303.71 53.9212 68.0058 -96.0849 68.0058 -326.161 GPRESSURE: 46417500 -397.815 112.681 100.883 110.201 -66.863 -42.6433 -71.4273 -118.92 -222.146 PRESSAVG: 46417500 -26.8929 49.3216 -37.6721 49.3216 61.6388 -59.0728 -37.6721 -59.0728 14.8886 GPRESSAVG: 46417500 -29.3057 50.6397 -37.7244 52.0249 61.1457 -61.5536 -37.2403 -59.8913 15.7138 TIMING: 46417500 CPU: 47060.6, 0.00884972/step Wall: 47060.6, 0.00884972/step, 8.8067 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46417500 1863.1771 10465.1620 6916.1754 85.9647 -67864.8140 -535.5134 0.0000 0.0000 21888.1793 -27181.6689 309.3129 -49069.8481 -27012.5742 309.6522 -248.7611 -228.9413 311338.1029 16.5448 15.8513 PRESSURE: 46418000 -62.6946 -85.1292 887.267 -85.1292 -49.8385 -128.339 887.267 -128.339 -89.8054 GPRESSURE: 46418000 81.1599 -57.9689 673.368 -96.7247 -283.357 -14.7424 1005.93 -11.8364 43.5266 PRESSAVG: 46418000 -3.66546 11.2682 20.2732 11.2682 81.6218 -44.5942 20.2732 -44.5942 -22.7537 GPRESSAVG: 46418000 -3.39511 9.35124 18.9425 11.2501 81.3618 -43.7962 19.2966 -44.1625 -21.4095 TIMING: 46418000 CPU: 47065.1, 0.0088881/step Wall: 47065.1, 0.0088881/step, 8.84366 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46418000 1888.6397 10257.9358 6865.8168 90.7148 -67613.8739 -569.1031 0.0000 0.0000 21960.0949 -27119.7750 310.3292 -49079.8698 -26946.8989 309.7601 -67.4461 -52.8902 311706.9062 18.4009 18.8524 LDB: ============= START OF LOAD BALANCING ============== 47067.9 LDB: ============== END OF LOAD BALANCING =============== 47067.9 LDB: =============== DONE WITH MIGRATION ================ 47067.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47068.3 LDB: Largest compute 280 load 0.042044 is 14.0% of average load 0.300702 LDB: Average compute 0.011364 is 3.8% of average load 0.300702 LDB: TIME 47068.3 LOAD: AVG 0.300702 MAX 0.323106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47068.3 LOAD: AVG 0.300702 MAX 0.323106 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47068.3 LOAD: AVG 0.300702 MAX 0.318733 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47068.3 LDB: =============== DONE WITH MIGRATION ================ 47068.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46418500 -684.775 43.8702 444.012 43.8702 -527.725 405.507 444.012 405.507 -245.551 GPRESSURE: 46418500 -586.565 216.164 387.542 33.8973 -489.592 401.047 424.466 269.466 -262.474 PRESSAVG: 46418500 -57.0662 -11.6829 10.2879 -11.6829 42.7805 4.49342 10.2879 4.49342 12.3788 GPRESSAVG: 46418500 -56.9658 -10.3142 11.0239 -10.5444 42.6635 4.48242 11.7981 2.61235 10.4847 TIMING: 46418500 CPU: 47069.5, 0.00895349/step Wall: 47069.5, 0.00895349/step, 8.90748 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46418500 1882.0638 10293.2845 6841.0924 78.9890 -67576.4785 -608.1074 0.0000 0.0000 21947.3807 -27141.7754 310.1495 -49089.1562 -26959.8278 310.6957 -486.0171 -446.2106 311236.8516 -0.6357 -1.2726 PRESSURE: 46419000 651.803 -246.919 117.344 -246.919 327.71 99.7022 117.344 99.7022 113.231 GPRESSURE: 46419000 522.944 -299.194 -19.3782 -97.5948 449.628 189.457 0.356093 -30.0199 131.096 PRESSAVG: 46419000 -19.4257 75.567 -25.8481 75.567 23.3038 -23.2286 -25.8481 -23.2286 25.8651 GPRESSAVG: 46419000 -20.2473 75.2659 -27.359 76.4868 20.9564 -22.3483 -28.0034 -22.9455 25.6238 TIMING: 46419000 CPU: 47074, 0.00890384/step Wall: 47074, 0.00890384/step, 8.85685 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46419000 1800.4703 10323.2880 6893.8728 79.0084 -67908.2407 -274.3443 0.0000 0.0000 21922.1531 -27163.7926 309.7930 -49085.9457 -26977.8557 309.5162 364.2478 367.8893 312850.8719 9.9144 8.7776 PRESSURE: 46419500 -181.335 -244.139 41.4659 -244.139 -7.77813 -122.118 41.4659 -122.118 276.69 GPRESSURE: 46419500 -181.963 -230.944 -21.8032 20.6595 19.4101 -128.795 80.0839 100.056 309.369 PRESSAVG: 46419500 -1.65447 62.3272 35.7053 62.3272 42.7928 47.4056 35.7053 47.4056 -13.7604 GPRESSAVG: 46419500 -1.47906 62.33 35.753 62.2948 42.5828 48.2495 34.2939 48.7617 -12.2624 TIMING: 46419500 CPU: 47078.4, 0.00885094/step Wall: 47078.4, 0.00885094/step, 8.803 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46419500 1890.9389 10457.2434 6825.9678 91.0019 -67496.6988 -560.5612 0.0000 0.0000 22158.2062 -26633.9018 313.1288 -48792.1081 -26450.7921 311.5816 29.1924 48.9386 312344.8545 9.1260 9.6138 LDB: ============= START OF LOAD BALANCING ============== 47082.1 LDB: ============== END OF LOAD BALANCING =============== 47082.1 LDB: =============== DONE WITH MIGRATION ================ 47082.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47082.5 LDB: Largest compute 280 load 0.038284 is 12.8% of average load 0.299912 LDB: Average compute 0.011333 is 3.8% of average load 0.299912 LDB: TIME 47082.5 LOAD: AVG 0.299912 MAX 0.321979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47082.5 LOAD: AVG 0.299912 MAX 0.321979 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47082.5 LOAD: AVG 0.299912 MAX 0.317411 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47082.5 LDB: =============== DONE WITH MIGRATION ================ 47082.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46420000 -219.947 150.362 -224.112 150.362 -115.045 482.735 -224.112 482.735 -116.898 GPRESSURE: 46420000 -404.635 283.695 -340.564 118.187 90.4564 515.739 -48.5765 297.355 -88.3224 PRESSAVG: 46420000 -19.4554 39.7337 -79.0378 39.7337 82.3567 -43.2441 -79.0378 -43.2441 -15.7836 GPRESSAVG: 46420000 -18.6664 38.5848 -78.9578 40.1518 80.9641 -42.9796 -77.8513 -45.2168 -15.1648 TIMING: 46420000 CPU: 47082.9, 0.00888281/step Wall: 47082.9, 0.00888281/step, 8.83346 hours remaining, 3762.855469 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: 46420000 1870.9431 10357.1554 6818.4951 95.4037 -67717.9624 -604.9326 0.0000 0.0000 21885.7976 -27295.1002 309.2793 -49180.8978 -27128.3909 310.2149 -150.6304 -134.1669 312302.3767 15.7059 15.7109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46420000 WRITING COORDINATES TO DCD FILE AT STEP 46420000 WRITING COORDINATES TO RESTART FILE AT STEP 46420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46420500 122.683 26.9724 -27.3031 26.9724 -134.696 102.389 -27.3031 102.389 -433.058 GPRESSURE: 46420500 274.791 -160.696 -103.863 161.595 -188.689 60.6871 -76.1169 -21.2976 -447.838 PRESSAVG: 46420500 103.301 60.8445 -34.3163 60.8445 2.39113 -26.302 -34.3163 -26.302 13.6975 GPRESSAVG: 46420500 104.622 61.3759 -33.0504 61.027 1.5416 -27.1191 -32.7932 -24.4319 13.3054 TIMING: 46420500 CPU: 47087.3, 0.00895954/step Wall: 47087.3, 0.00895954/step, 8.90852 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46420500 1858.7381 10388.2868 6895.2762 79.0090 -67461.5348 -805.9623 0.0000 0.0000 21901.2103 -27144.9768 309.4971 -49046.1871 -26973.8815 310.0617 -148.3572 -120.5786 311512.8590 39.7966 39.8231 PRESSURE: 46421000 -592.96 -43.1531 304.398 -43.1531 273.08 -80.9414 304.398 -80.9414 -282.686 GPRESSURE: 46421000 -425.401 -30.6407 288.733 -80.7008 244.986 -23.7457 304.809 -101.791 -375.541 PRESSAVG: 46421000 -0.857983 -41.1175 -9.75245 -41.1175 -32.8184 -35.4212 -9.75245 -35.4212 -1.90032 GPRESSAVG: 46421000 1.46496 -42.5235 -9.6319 -41.1047 -31.0378 -33.2342 -9.52798 -35.4583 -2.89402 TIMING: 46421000 CPU: 47091.8, 0.00885104/step Wall: 47091.8, 0.00885105/step, 8.79941 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46421000 1858.6107 10341.0904 6867.3003 76.2503 -67861.2807 -443.5404 0.0000 0.0000 21744.8031 -27416.7663 307.2868 -49161.5694 -27248.6293 309.3720 -200.8555 -185.3189 312548.5675 -11.8589 -10.8223 LDB: ============= START OF LOAD BALANCING ============== 47096.4 LDB: ============== END OF LOAD BALANCING =============== 47096.4 LDB: =============== DONE WITH MIGRATION ================ 47096.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47096.7 LDB: Largest compute 2605 load 0.037535 is 12.5% of average load 0.301178 LDB: Average compute 0.011358 is 3.8% of average load 0.301178 LDB: TIME 47096.7 LOAD: AVG 0.301178 MAX 0.326138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47096.7 LOAD: AVG 0.301178 MAX 0.326138 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47096.7 LOAD: AVG 0.301178 MAX 0.318874 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47096.7 LDB: =============== DONE WITH MIGRATION ================ 47096.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46421500 402.685 206.78 99.9078 206.78 132.16 -129.853 99.9078 -129.853 -2.3404 GPRESSURE: 46421500 389.039 214.036 99.3861 102.344 138.266 -115.229 76.5283 -184.588 82.1017 PRESSAVG: 46421500 -14.9096 -30.327 -18.4352 -30.327 -1.06831 -57.0783 -18.4352 -57.0783 4.97826 GPRESSAVG: 46421500 -16.4112 -31.4369 -18.5894 -32.7417 -2.49379 -57.3904 -16.6471 -55.8191 5.09291 TIMING: 46421500 CPU: 47096.2, 0.00889792/step Wall: 47096.2, 0.00889792/step, 8.84478 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46421500 1842.4920 10320.2151 6856.8191 89.6647 -67856.4641 -447.0999 0.0000 0.0000 21818.5878 -27375.7853 308.3295 -49194.3732 -27205.3714 308.9524 177.5013 203.1354 312583.2054 -3.6665 -4.6040 PRESSURE: 46422000 -123.152 305.321 -239.365 305.321 -817.903 6.26778 -239.365 6.26778 -244.452 GPRESSURE: 46422000 -49.1739 469.123 -397.243 342.176 -755.806 -129.981 -259.732 126.158 -353.108 PRESSAVG: 46422000 -13.779 20.1173 15.0768 20.1173 -30.5705 -81.661 15.0768 -81.661 -5.8785 GPRESSAVG: 46422000 -14.8335 22.5195 14.9048 18.1896 -30.1164 -82.2211 15.8541 -80.8652 -6.48929 TIMING: 46422000 CPU: 47100.6, 0.00887815/step Wall: 47100.6, 0.00887815/step, 8.8239 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46422000 1916.1802 10364.9175 6937.8333 78.1625 -67795.8295 -636.2942 0.0000 0.0000 21766.8775 -27368.1526 307.5987 -49135.0301 -27194.3802 309.4116 -395.1691 -386.0291 311974.9590 -16.7427 -17.1464 PRESSURE: 46422500 24.6514 85.0646 -83.5933 85.0646 -215.077 -349.484 -83.5933 -349.484 506.577 GPRESSURE: 46422500 31.8936 74.4705 -110.496 163.171 -211.059 -345.715 -305.846 -115.228 537.504 PRESSAVG: 46422500 -1.98882 21.6768 -60.2978 21.6768 4.71902 -2.20801 -60.2978 -2.208 16.3754 GPRESSAVG: 46422500 -0.922228 21.6796 -58.7252 21.3457 4.29933 -3.5203 -58.8737 -2.03465 18.1484 TIMING: 46422500 CPU: 47105.1, 0.00883793/step Wall: 47105.1, 0.00883793/step, 8.7827 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46422500 1888.7443 10238.6102 6839.4359 82.5265 -67806.4804 -356.1445 0.0000 0.0000 22017.8254 -27095.4825 311.1450 -49113.3079 -26923.0751 310.2440 105.3839 119.4464 313336.5520 6.3685 7.1752 LDB: ============= START OF LOAD BALANCING ============== 47110.6 LDB: ============== END OF LOAD BALANCING =============== 47110.6 LDB: =============== DONE WITH MIGRATION ================ 47110.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47110.9 LDB: Largest compute 280 load 0.039766 is 13.2% of average load 0.300891 LDB: Average compute 0.011321 is 3.8% of average load 0.300891 LDB: TIME 47110.9 LOAD: AVG 0.300891 MAX 0.325622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47110.9 LOAD: AVG 0.300891 MAX 0.325622 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47110.9 LOAD: AVG 0.300891 MAX 0.318922 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47110.9 LDB: =============== DONE WITH MIGRATION ================ 47110.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46423000 -102.12 -125.409 39.7204 -125.409 157.871 46.7419 39.7204 46.7419 57.5354 GPRESSURE: 46423000 -29.788 -159.086 150.44 -55.2756 -61.6427 211.675 177.316 158.652 129.857 PRESSAVG: 46423000 -54.911 14.7989 -12.9551 14.7989 14.0346 -53.5376 -12.9551 -53.5376 -20.1489 GPRESSAVG: 46423000 -53.6628 14.289 -16.0089 16.0338 11.8283 -54.0212 -14.2921 -52.5463 -20.9168 TIMING: 46423000 CPU: 47109.5, 0.00888961/step Wall: 47109.5, 0.00888961/step, 8.83282 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46423000 1881.2548 10427.5634 6868.3257 84.8671 -67694.8875 -486.1210 0.0000 0.0000 22047.1619 -26871.8357 311.5596 -48918.9976 -26699.7036 310.9912 37.7621 12.8087 312789.2147 -20.3417 -20.9171 PRESSURE: 46423500 -258.876 -162.798 267.327 -162.798 -36.4265 57.1319 267.327 57.1319 36.1413 GPRESSURE: 46423500 -290.224 -244.541 250.27 -283.087 66.2498 0.820178 223.161 -21.2105 41.3948 PRESSAVG: 46423500 48.5818 15.3015 -54.5682 15.3015 9.94324 -42.0367 -54.5682 -42.0367 6.34554 GPRESSAVG: 46423500 47.7189 15.4607 -53.9456 13.7268 9.94707 -42.2034 -55.3086 -40.224 5.13877 TIMING: 46423500 CPU: 47113.9, 0.00881962/step Wall: 47113.9, 0.00881962/step, 8.76205 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46423500 1909.8551 10381.3206 6821.0419 76.2554 -67693.4145 -519.3297 0.0000 0.0000 21845.1780 -27179.0932 308.7052 -49024.2712 -27007.2902 310.3446 -86.3871 -60.8599 311939.0519 21.6235 20.9349 PRESSURE: 46424000 -5.01587 -770.868 32.5644 -770.868 -315.11 -173.517 32.5644 -173.517 24.9337 GPRESSURE: 46424000 -195.964 -696.92 -35.2469 -542.714 -93.8188 -186.683 -78.7772 3.42364 37.4413 PRESSAVG: 46424000 23.0219 56.6352 -17.6499 56.6352 21.7606 -18.6658 -17.6499 -18.6658 -0.623063 GPRESSAVG: 46424000 22.9914 57.6123 -17.4732 56.4294 19.3517 -18.7371 -15.9664 -20.8507 -0.427845 TIMING: 46424000 CPU: 47118.3, 0.00882882/step Wall: 47118.3, 0.00882882/step, 8.76996 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46424000 1862.3469 10445.4425 6862.8735 77.7152 -67735.8582 -470.6566 0.0000 0.0000 21862.7241 -27095.4126 308.9532 -48958.1367 -26924.6129 310.7019 -98.3975 -84.1138 312673.5339 14.7198 13.9718 PRESSURE: 46424500 160.069 398.855 358.149 398.855 90.0128 110.417 358.149 110.417 -12.1096 GPRESSURE: 46424500 169.206 640.891 325.582 464.545 147.607 142.275 301.341 32.3238 -52.568 PRESSAVG: 46424500 -20.6656 -24.6571 -25.8835 -24.6571 -46.095 9.35254 -25.8835 9.35254 26.6244 GPRESSAVG: 46424500 -20.1607 -25.9804 -26.5348 -24.8243 -44.6965 11.1267 -27.691 7.87902 25.6163 TIMING: 46424500 CPU: 47122.7, 0.00881751/step Wall: 47122.7, 0.00881751/step, 8.7575 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46424500 1935.9639 10406.3283 6890.7028 92.2208 -67930.9864 -385.4369 0.0000 0.0000 21992.5816 -26998.6259 310.7883 -48991.2076 -26841.5366 311.3255 79.3241 88.0817 311481.3148 -13.3787 -13.0803 LDB: ============= START OF LOAD BALANCING ============== 47124.7 LDB: ============== END OF LOAD BALANCING =============== 47124.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47124.7 LDB: ============= START OF LOAD BALANCING ============== 47125 LDB: Largest compute 122 load 0.036517 is 12.1% of average load 0.301151 LDB: Average compute 0.011354 is 3.8% of average load 0.301151 LDB: TIME 47125 LOAD: AVG 0.301151 MAX 0.324939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47125.1 LOAD: AVG 0.301151 MAX 0.324939 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47125.1 LOAD: AVG 0.301151 MAX 0.318424 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47125.1 LDB: =============== DONE WITH MIGRATION ================ 47125.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46425000 WRITING COORDINATES TO RESTART FILE AT STEP 46425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46425000 -494.038 -606.133 32.5675 -606.133 493.069 103.198 32.5675 103.198 -476.008 GPRESSURE: 46425000 -321.858 -563.552 -55.1374 -616.866 418.108 139.963 58.5258 156.224 -494.756 PRESSAVG: 46425000 12.6383 -18.2611 20.8063 -18.2611 13.2639 59.2076 20.8063 59.2076 16.3229 GPRESSAVG: 46425000 12.9215 -17.2829 20.1184 -17.9484 13.1071 59.7227 22.0673 59.2596 16.911 TIMING: 46425000 CPU: 47127.2, 0.00893496/step Wall: 47127.2, 0.00893496/step, 8.87291 hours remaining, 3762.855469 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: 46425000 1949.8512 10389.2032 6899.3108 87.1775 -68049.5568 -326.9908 0.0000 0.0000 22034.8887 -27016.1163 311.3861 -49051.0050 -26845.6146 311.3487 -158.9924 -132.8356 312590.0002 14.0751 14.3132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46425000 PRESSURE: 46425500 -642.425 -678.607 49.8527 -678.607 -542.916 29.9428 49.8527 29.9428 -137.522 GPRESSURE: 46425500 -675.787 -447.35 -90.7708 -477.72 -480.39 194.555 172.915 120.133 -144.321 PRESSAVG: 46425500 -32.1989 -55.1068 -68.5088 -55.1068 10.1302 69.7514 -68.5088 69.7514 -30.2989 GPRESSAVG: 46425500 -33.5706 -57.8635 -67.5127 -56.3326 11.1483 69.0796 -67.69 68.8811 -29.8533 TIMING: 46425500 CPU: 47131.6, 0.00886676/step Wall: 47131.6, 0.00886676/step, 8.80395 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46425500 1845.5960 10322.2291 6840.2687 97.8925 -67715.3784 -620.6088 0.0000 0.0000 21936.9371 -27293.0639 310.0019 -49230.0010 -27129.8674 310.4653 -440.9546 -433.4994 312369.4228 -17.4559 -17.4252 PRESSURE: 46426000 238.218 363.78 204.496 363.78 302.637 -68.6816 204.496 -68.6816 222.125 GPRESSURE: 46426000 328.359 436.407 -191.652 383.06 456.083 -133.283 196.822 16.8432 81.0537 PRESSAVG: 46426000 -22.0654 32.7469 -18.7819 32.7469 3.08642 0.0479412 -18.7819 0.0479413 6.29947 GPRESSAVG: 46426000 -21.4521 32.6257 -19.5776 30.5172 1.88733 -1.09806 -17.6693 -1.04083 5.78157 TIMING: 46426000 CPU: 47136, 0.00881098/step Wall: 47136, 0.00881098/step, 8.74735 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46426000 1864.4259 10419.0367 6854.8915 83.1633 -68077.1311 -433.5471 0.0000 0.0000 22062.9010 -27226.2597 311.7820 -49289.1607 -27059.6851 310.9734 254.3267 288.4987 310451.7420 -4.2265 -4.5944 LDB: ============= START OF LOAD BALANCING ============== 47138.9 LDB: ============== END OF LOAD BALANCING =============== 47138.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47138.9 LDB: ============= START OF LOAD BALANCING ============== 47139.2 LDB: Largest compute 100 load 0.038695 is 12.8% of average load 0.302250 LDB: Average compute 0.011371 is 3.8% of average load 0.302250 LDB: TIME 47139.2 LOAD: AVG 0.30225 MAX 0.32571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47139.2 LOAD: AVG 0.30225 MAX 0.32571 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47139.2 LOAD: AVG 0.30225 MAX 0.319781 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47139.2 LDB: =============== DONE WITH MIGRATION ================ 47139.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46426500 -288.798 -79.3162 -93.5522 -79.3162 122.752 207.357 -93.5522 207.357 -478.844 GPRESSURE: 46426500 -212.927 -70.5657 -250.425 -171.928 -2.86566 158.983 210.153 156.865 -399.808 PRESSAVG: 46426500 5.30047 -9.55462 24.3167 -9.55462 -34.3762 68.6098 24.3167 68.6098 17.0876 GPRESSAVG: 46426500 6.19745 -9.62517 24.9538 -9.72312 -34.3212 69.8942 26.541 68.8998 17.6537 TIMING: 46426500 CPU: 47140.5, 0.00890689/step Wall: 47140.5, 0.00890689/step, 8.84133 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46426500 1860.4361 10473.5560 6898.7851 81.1602 -67879.7458 -449.2382 0.0000 0.0000 21917.4950 -27097.5516 309.7272 -49015.0466 -26932.2007 309.8559 -214.9635 -205.2002 312777.4713 -3.9960 -3.4900 PRESSURE: 46427000 457.089 -176.005 244.692 -176.005 56.7256 -107.5 244.692 -107.5 7.08135 GPRESSURE: 46427000 451.219 -233.32 513.652 -88.0958 96.5615 -101.528 210.749 -238.886 63.5878 PRESSAVG: 46427000 5.21723 -27.2526 70.705 -27.2526 28.0714 -35.7688 70.705 -35.7688 5.45484 GPRESSAVG: 46427000 3.92458 -28.6682 68.6977 -26.8154 27.0639 -37.0272 70.6766 -37.3496 6.61763 TIMING: 46427000 CPU: 47144.9, 0.00879585/step Wall: 47144.9, 0.00879585/step, 8.72988 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46427000 1893.0354 10382.3883 6864.3990 81.2133 -67722.1517 -579.8850 0.0000 0.0000 21985.1323 -27095.8684 310.6830 -49081.0007 -26927.1497 311.0929 173.6321 203.7895 310778.0061 12.9145 12.5354 PRESSURE: 46427500 279.647 -45.985 -86.1309 -45.985 708.724 -128.554 -86.1309 -128.554 323.102 GPRESSURE: 46427500 123.284 -62.982 -198.276 80.8281 769.735 34.8824 28.6586 -290.998 438.223 PRESSAVG: 46427500 -21.5384 -44.172 8.67341 -44.172 34.4612 -23.1258 8.67341 -23.1258 -39.6854 GPRESSAVG: 46427500 -22.5254 -41.783 7.01435 -42.4713 36.8012 -24.6666 8.08788 -25.3171 -39.5063 TIMING: 46427500 CPU: 47149.3, 0.00882636/step Wall: 47149.3, 0.00882636/step, 8.75893 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46427500 1840.6196 10307.8229 6815.7641 79.1506 -67860.9533 -446.7733 0.0000 0.0000 21996.3537 -27268.0158 310.8416 -49264.3695 -27096.4143 310.9893 437.1574 443.7476 310439.8952 -8.9209 -8.4102 LDB: ============= START OF LOAD BALANCING ============== 47153 LDB: ============== END OF LOAD BALANCING =============== 47153 LDB: =============== DONE WITH MIGRATION ================ 47153 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47153.4 LDB: Largest compute 280 load 0.037937 is 12.6% of average load 0.301128 LDB: Average compute 0.011353 is 3.8% of average load 0.301128 LDB: TIME 47153.4 LOAD: AVG 0.301128 MAX 0.320108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47153.4 LOAD: AVG 0.301128 MAX 0.320108 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47153.4 LOAD: AVG 0.301128 MAX 0.316153 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47153.4 LDB: =============== DONE WITH MIGRATION ================ 47153.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46428000 50.1307 -27.6735 393.456 -27.6735 312.218 55.1952 393.456 55.1952 -280.065 GPRESSURE: 46428000 59.4178 14.252 398.876 -144.463 434.733 -132.29 421.676 127.266 -373.27 PRESSAVG: 46428000 -29.7807 41.6472 70.9598 41.6472 45.7306 9.40784 70.9598 9.40784 -2.39959 GPRESSAVG: 46428000 -29.4351 41.7151 70.7143 41.756 45.0605 9.1721 70.63 10.1787 -2.90738 TIMING: 46428000 CPU: 47153.8, 0.00887676/step Wall: 47153.8, 0.00887676/step, 8.80772 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46428000 1860.8350 10264.8301 6897.6964 85.8215 -67761.6787 -585.6657 0.0000 0.0000 22012.0952 -27226.0663 311.0640 -49238.1615 -27047.1257 310.2208 27.4279 40.2934 310490.7641 4.5168 4.2393 PRESSURE: 46428500 -417.604 30.2807 -140.868 30.2807 -494.516 -353.439 -140.868 -353.439 -770.04 GPRESSURE: 46428500 -486.645 119.421 -146.069 -12.5421 -413.045 -529.269 122.594 -172.886 -809.638 PRESSAVG: 46428500 -47.9137 3.17224 1.27567 3.17224 70.6698 -0.220795 1.27567 -0.220795 -17.0229 GPRESSAVG: 46428500 -48.1591 4.28723 2.53613 1.66216 72.8457 -0.239222 -1.91285 -0.150586 -17.8772 TIMING: 46428500 CPU: 47158.2, 0.00883645/step Wall: 47158.2, 0.00883645/step, 8.7665 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46428500 1939.2209 10398.9480 6893.4585 88.3826 -68068.4854 -506.8502 0.0000 0.0000 21783.1510 -27472.1747 307.8287 -49255.3257 -27301.5332 309.6968 -560.7203 -569.7759 311315.7145 1.9111 2.2698 PRESSURE: 46429000 -969.344 -107.848 109.908 -107.848 -218.367 -109.429 109.908 -109.429 -550.098 GPRESSURE: 46429000 -869.854 -140.934 165.263 -168.985 -163.691 -369.397 7.06806 -34.5988 -610.305 PRESSAVG: 46429000 -21.9223 75.947 15.0057 75.947 14.8364 -43.1938 15.0057 -43.1938 -18.6618 GPRESSAVG: 46429000 -22.6482 80.1221 13.9602 75.1481 14.9577 -43.9269 14.9794 -45.3088 -17.6426 TIMING: 46429000 CPU: 47162.6, 0.00888079/step Wall: 47162.6, 0.00888079/step, 8.80925 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46429000 1908.2585 10305.8496 6842.5191 76.0614 -67520.5518 -763.1717 0.0000 0.0000 21944.4899 -27206.5450 310.1087 -49151.0349 -27043.5403 309.4459 -579.2696 -547.9500 312583.0388 -8.5826 -8.4443 LDB: ============= START OF LOAD BALANCING ============== 47167.2 LDB: ============== END OF LOAD BALANCING =============== 47167.2 LDB: =============== DONE WITH MIGRATION ================ 47167.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47167.6 LDB: Largest compute 2535 load 0.035816 is 11.8% of average load 0.302262 LDB: Average compute 0.011391 is 3.8% of average load 0.302262 LDB: TIME 47167.6 LOAD: AVG 0.302262 MAX 0.333605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47167.6 LOAD: AVG 0.302262 MAX 0.333605 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47167.6 LOAD: AVG 0.302262 MAX 0.319944 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47167.6 LDB: =============== DONE WITH MIGRATION ================ 47167.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46429500 1.4056 4.4698 -45.8123 4.4698 238.803 114.809 -45.8123 114.809 270.224 GPRESSURE: 46429500 -51.0135 -13.5247 -221.885 294.497 486.68 74.5006 -23.4219 87.5138 160.598 PRESSAVG: 46429500 -38.4808 -12.5489 -37.8417 -12.5489 8.8752 -37.8441 -37.8417 -37.8441 24.513 GPRESSAVG: 46429500 -40.1341 -13.5625 -38.1695 -10.8531 9.87418 -39.5032 -38.702 -38.1868 25.1165 TIMING: 46429500 CPU: 47167, 0.00887962/step Wall: 47167, 0.00887961/step, 8.80685 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46429500 1826.4504 10294.6711 6796.1342 89.2933 -67551.1882 -751.0455 0.0000 0.0000 21913.5258 -27382.1589 309.6711 -49295.6847 -27200.8867 309.5817 170.1444 198.7551 311517.6554 -1.6975 -1.7144 WRITING COORDINATES TO DCD FILE AT STEP 46430000 WRITING COORDINATES TO RESTART FILE AT STEP 46430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46430000 241.154 -41.0396 -163.569 -41.0396 -8.38743 -195.686 -163.569 -195.686 -489.374 GPRESSURE: 46430000 295.567 -66.9861 -169.313 -82.8412 -33.631 -34.9277 0.821208 -194.274 -506.652 PRESSAVG: 46430000 38.0997 46.5813 46.9499 46.5813 30.4372 -32.9883 46.9499 -32.9883 -33.1181 GPRESSAVG: 46430000 39.7039 45.113 48.4381 46.1448 30.175 -33.9943 49.2943 -32.6137 -33.1688 TIMING: 46430000 CPU: 47171.5, 0.00887169/step Wall: 47171.5, 0.00887169/step, 8.79776 hours remaining, 3762.855469 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: 46430000 1921.1279 10265.9448 6833.0056 90.8580 -67550.2144 -741.5316 0.0000 0.0000 22035.0866 -27145.7230 311.3889 -49180.8096 -26959.3809 310.0114 -85.5357 -81.5721 311388.5562 11.8063 12.2367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46430000 WRITING VELOCITIES TO RESTART FILE AT STEP 46430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46430500 -407.65 56.4014 -128.303 56.4014 21.2486 441.766 -128.303 441.766 254.866 GPRESSURE: 46430500 -412.348 29.058 -70.2675 370.505 41.8177 279.895 -119.869 259.642 280.997 PRESSAVG: 46430500 -51.5615 91.728 8.45877 91.728 52.6409 0.899749 8.45877 0.899749 -25.0378 GPRESSAVG: 46430500 -49.9245 91.4588 8.27951 93.5566 51.4587 -0.378086 9.35035 2.95531 -23.8037 TIMING: 46430500 CPU: 47175.9, 0.00887013/step Wall: 47175.9, 0.00887013/step, 8.79498 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46430500 1811.8308 10335.9482 6891.6988 82.6579 -67596.8478 -549.6606 0.0000 0.0000 21837.6439 -27186.7288 308.5988 -49024.3727 -27014.5040 310.2404 -43.8451 -29.8444 311277.5894 -7.9861 -7.4232 LDB: ============= START OF LOAD BALANCING ============== 47181.4 LDB: ============== END OF LOAD BALANCING =============== 47181.4 LDB: =============== DONE WITH MIGRATION ================ 47181.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47181.8 LDB: Largest compute 280 load 0.037318 is 12.4% of average load 0.301299 LDB: Average compute 0.011377 is 3.8% of average load 0.301299 LDB: TIME 47181.8 LOAD: AVG 0.301299 MAX 0.328563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47181.8 LOAD: AVG 0.301299 MAX 0.328563 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47181.8 LOAD: AVG 0.301299 MAX 0.319281 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47181.8 LDB: =============== DONE WITH MIGRATION ================ 47181.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46431000 11.374 -250.995 182.438 -250.995 -416.278 362.494 182.438 362.494 -377.617 GPRESSURE: 46431000 -123.263 -213.772 87.356 -347.406 -300.133 264.777 219.604 266.065 -266.498 PRESSAVG: 46431000 34.0958 46.5427 -1.56277 46.5427 1.93881 -24.6004 -1.56277 -24.6004 1.48102 GPRESSAVG: 46431000 33.4915 43.9839 -1.27402 45.803 3.69773 -21.1831 -3.93033 -27.0062 1.53423 TIMING: 46431000 CPU: 47180.4, 0.00891663/step Wall: 47180.4, 0.00891662/step, 8.83984 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46431000 1970.3587 10462.7851 6848.2247 95.1342 -67697.4342 -816.5904 0.0000 0.0000 21956.3706 -27181.1513 310.2766 -49137.5219 -27014.9867 311.0574 -260.8402 -229.9647 311057.1956 12.5052 12.9078 PRESSURE: 46431500 -244.595 37.7066 -262.185 37.7066 -175.095 -213.357 -262.185 -213.357 133.348 GPRESSURE: 46431500 -170.477 128.818 -234.271 37.5711 -180.134 -536.395 -138.389 61.9966 176.524 PRESSAVG: 46431500 -2.26952 -21.4153 -19.0786 -21.4153 13.5515 -51.8989 -19.0786 -51.8989 -19.9239 GPRESSAVG: 46431500 -1.88756 -21.2565 -20.2337 -22.661 12.1643 -53.4062 -19.5947 -47.6216 -20.2704 TIMING: 46431500 CPU: 47184.8, 0.0088647/step Wall: 47184.8, 0.0088647/step, 8.78713 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46431500 1884.4285 10439.0222 6842.8548 78.9094 -67848.5863 -448.8647 0.0000 0.0000 21828.5846 -27223.6516 308.4708 -49052.2362 -27067.3708 310.1613 -95.4473 -58.0289 311095.9544 -2.8807 -3.3312 PRESSURE: 46432000 -61.227 -304.653 101.726 -304.653 131.927 -595.261 101.726 -595.261 -240.217 GPRESSURE: 46432000 44.5572 -100.627 278.385 -253.025 -87.9208 -392.359 -162.683 -564.854 -113.009 PRESSAVG: 46432000 -12.3189 4.23022 9.53303 4.23022 43.5739 6.08466 9.53303 6.08466 -2.51657 GPRESSAVG: 46432000 -11.2929 2.40215 9.41528 4.45801 41.7217 7.14938 9.83891 2.64898 -2.74635 TIMING: 46432000 CPU: 47189.2, 0.0088654/step Wall: 47189.2, 0.0088654/step, 8.7866 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46432000 1879.7886 10336.9453 6886.6224 76.6829 -68086.1912 -449.8540 0.0000 0.0000 21917.4291 -27438.5770 309.7263 -49356.0061 -27262.6132 310.4249 -56.5058 -52.1243 309813.1785 9.5795 9.2275 PRESSURE: 46432500 120.632 145.828 255.111 145.828 68.2657 165.226 255.111 165.226 -403.104 GPRESSURE: 46432500 281.513 286.864 243.951 -46.5374 3.00225 100.768 118.773 296.582 -322.723 PRESSAVG: 46432500 -16.2605 30.0356 -18.5297 30.0356 -7.33949 -25.3045 -18.5297 -25.3045 -3.73089 GPRESSAVG: 46432500 -14.5037 30.9758 -19.6125 28.7829 -6.76071 -26.3383 -18.7246 -23.6544 -3.49832 TIMING: 46432500 CPU: 47193.7, 0.00884988/step Wall: 47193.7, 0.00884988/step, 8.76998 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46432500 1911.5248 10523.8195 6863.1556 94.4385 -68069.1801 -504.2291 0.0000 0.0000 21855.7591 -27324.7118 308.8548 -49180.4709 -27145.4337 310.0098 -71.4022 -12.7360 311520.7460 -9.1103 -8.2543 LDB: ============= START OF LOAD BALANCING ============== 47195.6 LDB: ============== END OF LOAD BALANCING =============== 47195.6 LDB: =============== DONE WITH MIGRATION ================ 47195.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47196 LDB: Largest compute 280 load 0.039917 is 13.3% of average load 0.301219 LDB: Average compute 0.011396 is 3.8% of average load 0.301219 LDB: TIME 47196 LOAD: AVG 0.301219 MAX 0.326571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47196 LOAD: AVG 0.301219 MAX 0.326571 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47196 LOAD: AVG 0.301219 MAX 0.319291 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47196 LDB: =============== DONE WITH MIGRATION ================ 47196 Info: useSync: 1 useProxySync: 0 PRESSURE: 46433000 521.145 -124.564 -590.045 -124.564 -113.932 45.0712 -590.045 45.0712 1.57326 GPRESSURE: 46433000 313.511 -117.92 -545.2 -328.555 -14.7053 63.0017 -645.575 36.1389 105.009 PRESSAVG: 46433000 -31.1496 64.9112 -20.2375 64.9112 18.5551 5.56579 -20.2375 5.56579 9.56212 GPRESSAVG: 46433000 -30.8005 65.4505 -20.6446 65.7 19.6441 8.08199 -20.0926 3.51108 8.6041 TIMING: 46433000 CPU: 47198.1, 0.00892251/step Wall: 47198.1, 0.00892251/step, 8.84072 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46433000 1876.5818 10375.3189 6875.2479 82.7738 -67797.0507 -636.8179 0.0000 0.0000 21886.2695 -27337.6768 309.2859 -49223.9463 -27167.0919 310.1815 136.2622 134.6049 309853.5371 -1.0108 -0.8508 PRESSURE: 46433500 303.489 24.747 420.33 24.747 604.194 127.379 420.33 127.379 148.873 GPRESSURE: 46433500 345.038 214.121 302.638 33.074 427.309 137.951 191.934 147.269 270.311 PRESSAVG: 46433500 -92.6604 45.8853 -44.8382 45.8853 57.1406 -106.429 -44.8382 -106.429 -16.1397 GPRESSAVG: 46433500 -92.3159 47.5275 -46.6599 44.7951 57.6319 -107.866 -46.3174 -104.764 -17.2835 TIMING: 46433500 CPU: 47202.6, 0.00888783/step Wall: 47202.6, 0.00888783/step, 8.80513 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46433500 1910.2861 10233.0206 6880.8604 98.3920 -68047.4524 -451.4455 0.0000 0.0000 22034.9864 -27341.3524 311.3875 -49376.3389 -27163.8223 309.6443 352.1853 347.5529 309736.7070 -17.2198 -17.3225 PRESSURE: 46434000 -190.176 -241.269 -73.2333 -241.269 -4.25177 -65.7182 -73.2333 -65.7182 284.145 GPRESSURE: 46434000 -146.778 -151.083 -157.817 -298.458 -94.4683 -14.2508 -177.808 52.8594 344.112 PRESSAVG: 46434000 -37.6917 21.1504 -68.3135 21.1504 41.7674 -55.2036 -68.3135 -55.2036 17.2808 GPRESSAVG: 46434000 -36.7669 20.4827 -68.3409 20.5974 42.7005 -52.6535 -69.1864 -56.0037 17.5128 TIMING: 46434000 CPU: 47207, 0.00889929/step Wall: 47207, 0.00889929/step, 8.81524 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46434000 1882.7230 10508.6031 6881.3808 77.0993 -67443.8730 -812.1898 0.0000 0.0000 21861.4470 -27044.8095 308.9351 -48906.2565 -26871.0353 310.1307 29.9059 34.2887 312163.6867 7.1188 7.8155 LDB: ============= START OF LOAD BALANCING ============== 47209.9 LDB: ============== END OF LOAD BALANCING =============== 47209.9 LDB: =============== DONE WITH MIGRATION ================ 47209.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47210.2 LDB: Largest compute 280 load 0.036493 is 12.2% of average load 0.299971 LDB: Average compute 0.011344 is 3.8% of average load 0.299971 LDB: TIME 47210.2 LOAD: AVG 0.299971 MAX 0.322948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47210.2 LOAD: AVG 0.299971 MAX 0.322948 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47210.2 LOAD: AVG 0.299971 MAX 0.317911 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47210.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47210.2 PRESSURE: 46434500 22.3256 -252.674 238.092 -252.674 -63.1615 -11.6234 238.092 -11.6234 540.477 GPRESSURE: 46434500 -129.445 -178.406 238.594 -260.973 126.914 -46.054 371.922 13.0929 594.355 PRESSAVG: 46434500 5.01484 -43.8682 -53.7237 -43.8682 8.16965 40.4022 -53.7237 40.4022 -15.2378 GPRESSAVG: 46434500 4.5972 -44.7673 -54.2031 -43.2263 10.3598 39.4003 -52.5171 41.0082 -16.0844 TIMING: 46434500 CPU: 47211.5, 0.00887104/step Wall: 47211.5, 0.00887104/step, 8.78603 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46434500 1899.7951 10364.6432 6818.4219 75.9769 -67705.5022 -520.4499 0.0000 0.0000 21727.4356 -27339.6794 307.0414 -49067.1151 -27161.5655 310.1282 166.5470 197.2746 311286.8223 -0.6844 -0.3758 WRITING COORDINATES TO DCD FILE AT STEP 46435000 WRITING COORDINATES TO RESTART FILE AT STEP 46435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46435000 348.9 125.131 -33.7362 125.131 -276.422 151.703 -33.7362 151.703 390.8 GPRESSURE: 46435000 325.182 185.748 -107.752 166.006 -205.575 97.9644 169.203 53.1428 439.638 PRESSAVG: 46435000 18.2824 -0.805123 6.97804 -0.805123 6.25431 -54.4345 6.97804 -54.4345 10.4623 GPRESSAVG: 46435000 18.798 -0.00824409 7.45032 -2.75707 5.07246 -54.6079 5.30264 -55.5363 11.1461 TIMING: 46435000 CPU: 47215.9, 0.00890017/step Wall: 47215.9, 0.00890017/step, 8.81364 hours remaining, 3762.855469 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: 46435000 1912.4651 10218.8699 6857.4244 79.7734 -67766.4963 -594.1045 0.0000 0.0000 21980.5149 -27311.5531 310.6178 -49292.0680 -27137.7444 309.6170 154.4260 186.4151 310748.8158 11.6663 11.6722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46435000 WRITING VELOCITIES TO RESTART FILE AT STEP 46435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46435500 -303.437 -225.449 -198.019 -225.449 -353.029 -8.28325 -198.019 -8.28325 -13.2724 GPRESSURE: 46435500 -221.486 -277.294 -199.706 -254.023 -329.735 120.165 -125.202 -56.9111 -117.449 PRESSAVG: 46435500 69.4131 14.9615 -61.6465 14.9615 13.6676 3.31485 -61.6465 3.31485 8.53485 GPRESSAVG: 46435500 70.1644 12.7749 -62.6393 14.2923 12.9424 4.06559 -60.9758 4.08821 8.26836 TIMING: 46435500 CPU: 47220.3, 0.00888243/step Wall: 47220.3, 0.00888243/step, 8.79484 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46435500 1902.1715 10467.3076 6832.6950 95.6791 -67674.9193 -786.7459 0.0000 0.0000 21904.7730 -27259.0390 309.5474 -49163.8119 -27098.2829 309.2549 -223.2463 -222.8902 311286.2328 30.5385 30.4584 LDB: ============= START OF LOAD BALANCING ============== 47224.1 LDB: ============== END OF LOAD BALANCING =============== 47224.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47224.1 LDB: ============= START OF LOAD BALANCING ============== 47224.4 LDB: Largest compute 122 load 0.038029 is 12.6% of average load 0.301147 LDB: Average compute 0.011349 is 3.8% of average load 0.301147 LDB: TIME 47224.4 LOAD: AVG 0.301147 MAX 0.331834 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47224.4 LOAD: AVG 0.301147 MAX 0.331834 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47224.4 LOAD: AVG 0.301147 MAX 0.319096 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47224.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47224.4 PRESSURE: 46436000 -794.782 -290.378 -353.031 -290.378 512.671 47.0795 -353.031 47.0795 -59.2643 GPRESSURE: 46436000 -619.737 -36.644 -497.042 -492.882 346.196 141.265 -353.79 126.06 -63.1738 PRESSAVG: 46436000 -92.5458 -12.5409 -40.6706 -12.5409 14.6354 -9.94147 -40.6706 -9.94147 29.416 GPRESSAVG: 46436000 -92.4184 -14.3441 -40.6367 -9.78644 12.4189 -8.27263 -38.1389 -10.4075 28.2444 TIMING: 46436000 CPU: 47224.8, 0.00885514/step Wall: 47224.8, 0.00885514/step, 8.76659 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46436000 1939.8760 10394.6595 6847.8055 76.7610 -67746.2535 -701.1126 0.0000 0.0000 21966.6858 -27221.5783 310.4223 -49188.2641 -27042.6279 310.2394 -113.7917 -112.2383 311082.4755 -16.1648 -17.2517 PRESSURE: 46436500 -1.20309 -233.342 38.5022 -233.342 -212.97 251.104 38.5022 251.104 -70.0823 GPRESSURE: 46436500 99.0574 -184.698 64.0012 -335.683 -104.794 217.28 1.68857 150.478 -200.741 PRESSAVG: 46436500 40.8848 -8.69642 -24.1051 -8.69642 6.63779 -106.272 -24.1051 -106.272 -9.3116 GPRESSAVG: 46436500 40.8777 -7.46156 -24.8312 -9.2549 7.29517 -105.442 -21.6117 -105.548 -9.6974 TIMING: 46436500 CPU: 47229.2, 0.00889807/step Wall: 47229.2, 0.00889807/step, 8.80785 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46436500 1918.6909 10359.9811 6842.0144 77.2785 -67776.5495 -675.5497 0.0000 0.0000 22185.3755 -27068.7588 313.5127 -49254.1343 -26888.0010 310.7349 -94.7518 -68.8259 310916.9381 12.7370 12.8252 PRESSURE: 46437000 -533.989 -179.033 253.538 -179.033 -15.2292 156.119 253.538 156.119 -631.31 GPRESSURE: 46437000 -395.844 -345.025 285.053 -159.685 -137.708 48.6816 416.54 224.804 -580.713 PRESSAVG: 46437000 50.9248 -0.24725 -3.23132 -0.24725 -68.1462 35.397 -3.23132 35.397 -30.7588 GPRESSAVG: 46437000 52.2592 0.254762 -1.43396 -0.650293 -67.9016 37.5455 -4.81636 33.1833 -30.04 TIMING: 46437000 CPU: 47233.7, 0.0090322/step Wall: 47233.7, 0.0090322/step, 8.93937 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46437000 1921.8269 10439.0199 6877.2615 73.4558 -67749.3239 -704.4993 0.0000 0.0000 21844.4936 -27297.7655 308.6956 -49142.2591 -27135.5800 310.9709 -393.5094 -371.4215 309905.2674 -15.9934 -15.2275 LDB: ============= START OF LOAD BALANCING ============== 47238.4 LDB: ============== END OF LOAD BALANCING =============== 47238.4 LDB: =============== DONE WITH MIGRATION ================ 47238.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47238.7 LDB: Largest compute 122 load 0.038133 is 12.6% of average load 0.301715 LDB: Average compute 0.011394 is 3.8% of average load 0.301715 LDB: TIME 47238.7 LOAD: AVG 0.301715 MAX 0.321093 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47238.8 LOAD: AVG 0.301715 MAX 0.321093 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47238.8 LOAD: AVG 0.301715 MAX 0.319648 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47238.8 LDB: =============== DONE WITH MIGRATION ================ 47238.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46437500 -235.22 -50.9793 -274.372 -50.9793 392.051 -485.627 -274.372 -485.627 -422.137 GPRESSURE: 46437500 -196.66 -77.7717 -328.777 -117.806 397.725 -298.958 -290.25 -313.675 -382.801 PRESSAVG: 46437500 14.3972 13.5005 -20.9524 13.5005 16.4861 14.7186 -20.9524 14.7186 1.63511 GPRESSAVG: 46437500 14.4057 10.5974 -21.919 12.62 18.4893 14.9884 -21.5514 15.021 1.38676 TIMING: 46437500 CPU: 47238.2, 0.00899013/step Wall: 47238.2, 0.00899013/step, 8.89648 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46437500 1838.9438 10267.2056 6850.2621 88.0060 -67717.5946 -671.2003 0.0000 0.0000 21929.0985 -27415.2790 309.8912 -49344.3775 -27232.1658 309.3528 -88.4351 -60.5787 309373.7512 10.8395 11.4272 PRESSURE: 46438000 15.6204 -14.4029 -376.308 -14.4029 -233.074 -129.167 -376.308 -129.167 -163.46 GPRESSURE: 46438000 -133.766 64.2653 -375.173 -55.092 -73.6708 -48.7673 -313.88 21.478 -138.225 PRESSAVG: 46438000 23.0656 -17.0679 -46.1161 -17.0679 -13.013 -3.62395 -46.1161 -3.62395 10.3808 GPRESSAVG: 46438000 21.9047 -16.6152 -46.6826 -16.6353 -12.3358 -5.07197 -44.4965 -1.11364 10.0207 TIMING: 46438000 CPU: 47242.7, 0.00888959/step Wall: 47242.7, 0.00888959/step, 8.79575 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46438000 1901.5206 10255.2478 6823.4930 83.8330 -67689.1182 -701.0846 0.0000 0.0000 21828.0202 -27498.0881 308.4628 -49326.1084 -27322.8559 308.2590 -126.9713 -115.2207 311609.1671 6.8111 6.5299 PRESSURE: 46438500 -44.3848 479.155 203.936 479.155 -266.633 -235.655 203.936 -235.655 -472.121 GPRESSURE: 46438500 -28.4958 338.64 157.022 443.31 -247.564 -249.727 -41.7727 -18.3994 -408.781 PRESSAVG: 46438500 -67.5955 22.05 6.77057 22.05 16.8489 -54.2199 6.77057 -54.2199 42.8734 GPRESSAVG: 46438500 -68.868 22.9769 8.94593 20.8552 16.4068 -53.8732 8.87701 -53.6288 43.4164 TIMING: 46438500 CPU: 47247.1, 0.00890588/step Wall: 47247.1, 0.00890588/step, 8.81064 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46438500 1848.9010 10395.3866 6821.5785 82.6196 -68096.4148 -371.4615 0.0000 0.0000 21876.6135 -27442.7772 309.1495 -49319.3907 -27272.2066 309.2801 -261.0461 -228.2804 311941.9318 -2.6244 -3.0150 LDB: ============= START OF LOAD BALANCING ============== 47252.7 LDB: ============== END OF LOAD BALANCING =============== 47252.7 LDB: =============== DONE WITH MIGRATION ================ 47252.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47253 LDB: Largest compute 280 load 0.041772 is 13.9% of average load 0.300729 LDB: Average compute 0.011355 is 3.8% of average load 0.300729 LDB: TIME 47253 LOAD: AVG 0.300729 MAX 0.332459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47253 LOAD: AVG 0.300729 MAX 0.332459 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47253 LOAD: AVG 0.300729 MAX 0.317733 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47253 LDB: =============== DONE WITH MIGRATION ================ 47253 Info: useSync: 1 useProxySync: 0 PRESSURE: 46439000 -530.251 -3.11108 54.2692 -3.11108 37.2408 -209.714 54.2692 -209.714 -87.7404 GPRESSURE: 46439000 -418.929 -285.695 131.418 36.714 -34.1236 -197.339 135.684 -189.283 -73.2414 PRESSAVG: 46439000 -44.829 -53.7122 -12.846 -53.7122 69.2545 60.0127 -12.846 60.0127 -12.6431 GPRESSAVG: 46439000 -46.0679 -55.1911 -11.6239 -53.6467 69.1997 58.7812 -13.3487 59.4519 -11.2752 TIMING: 46439000 CPU: 47251.6, 0.0089628/step Wall: 47251.6, 0.0089628/step, 8.8657 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46439000 1855.5134 10283.0645 6870.6637 90.9891 -67759.5039 -740.7291 0.0000 0.0000 21847.9068 -27552.0956 308.7438 -49400.0024 -27387.1301 308.1461 -193.5835 -175.4314 310485.0279 3.9275 3.9522 PRESSURE: 46439500 -351.71 -266.744 250.273 -266.744 -350.833 320.913 250.273 320.913 -128.888 GPRESSURE: 46439500 -289.743 -440.536 297.426 -132.816 -362.281 295.604 234.525 461.919 -139.627 PRESSAVG: 46439500 -22.896 -35.7851 -38.1988 -35.7851 49.2641 -28.3747 -38.1988 -28.3747 -27.0335 GPRESSAVG: 46439500 -21.7741 -33.0306 -38.4131 -32.9694 50.4007 -27.7758 -35.8417 -26.7117 -27.1527 TIMING: 46439500 CPU: 47256, 0.00884258/step Wall: 47256, 0.00884258/step, 8.74555 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46439500 1845.7143 10280.2067 6814.9032 82.6436 -67791.4965 -540.9679 0.0000 0.0000 22150.5271 -27158.4697 313.0203 -49308.9967 -26984.6710 309.7846 -277.1436 -263.8837 310977.2796 -0.2218 0.4913 WRITING COORDINATES TO DCD FILE AT STEP 46440000 WRITING COORDINATES TO RESTART FILE AT STEP 46440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46440000 560.5 109.108 111.929 109.108 387.972 -138.071 111.929 -138.071 363.673 GPRESSURE: 46440000 454.038 153.082 136.788 27.2407 487.436 -218.97 7.54164 -38.8038 331.123 PRESSAVG: 46440000 7.35649 27.2235 55.6649 27.2235 -8.08686 3.85069 55.6649 3.85069 -30.4216 GPRESSAVG: 46440000 7.43031 25.1791 55.9185 28.0677 -8.0073 3.66933 53.7507 5.09798 -31.5937 TIMING: 46440000 CPU: 47260.5, 0.00893079/step Wall: 47260.5, 0.00893079/step, 8.83156 hours remaining, 3762.855469 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: 46440000 1866.5182 10312.7408 6920.6947 85.5287 -67804.6124 -539.9396 0.0000 0.0000 21827.3767 -27331.6929 308.4537 -49159.0696 -27168.7568 310.1460 437.3818 424.1992 310366.2644 -10.3840 -10.7236 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46440000 WRITING VELOCITIES TO RESTART FILE AT STEP 46440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46440500 -359.931 157.214 109.458 157.214 484.026 141.525 109.458 141.525 402.022 GPRESSURE: 46440500 -266.087 217.31 220.654 277.605 394.46 277.176 123.456 35.1155 410.028 PRESSAVG: 46440500 44.4366 1.82021 -20.1414 1.82021 3.72523 -39.4814 -20.1414 -39.4814 -13.8811 GPRESSAVG: 46440500 45.759 3.34659 -21.7721 3.02984 3.11288 -39.9768 -19.0794 -37.7163 -16.0697 TIMING: 46440500 CPU: 47265, 0.00898395/step Wall: 47265, 0.00898395/step, 8.88288 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46440500 1855.2566 10374.6179 6846.8045 74.1977 -67932.9419 -440.8855 0.0000 0.0000 21995.8664 -27227.0843 310.8347 -49222.9507 -27062.7371 309.6008 175.3724 179.4672 311759.7416 11.4269 10.9341 LDB: ============= START OF LOAD BALANCING ============== 47266.9 LDB: ============== END OF LOAD BALANCING =============== 47266.9 LDB: =============== DONE WITH MIGRATION ================ 47266.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47267.3 LDB: Largest compute 86 load 0.037055 is 12.3% of average load 0.301052 LDB: Average compute 0.011321 is 3.8% of average load 0.301052 LDB: TIME 47267.3 LOAD: AVG 0.301052 MAX 0.331005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47267.3 LOAD: AVG 0.301052 MAX 0.331005 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47267.3 LOAD: AVG 0.301052 MAX 0.31876 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47267.3 LDB: =============== DONE WITH MIGRATION ================ 47267.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46441000 327.747 121.945 73.5081 121.945 318.035 126.993 73.5081 126.993 336.443 GPRESSURE: 46441000 379.965 284.644 -46.039 60.4235 409.488 -131.147 133.191 95.7295 311.61 PRESSAVG: 46441000 -15.112 -0.339556 -4.60896 -0.339556 -23.6838 46.2168 -4.60896 46.2168 8.60853 GPRESSAVG: 46441000 -14.7656 -1.10942 -3.27191 -0.240646 -24.8459 47.2097 -6.9708 45.3096 6.21051 TIMING: 46441000 CPU: 47269.4, 0.00887814/step Wall: 47269.4, 0.00887814/step, 8.77703 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46441000 1823.4728 10335.5562 6844.5633 80.9416 -67776.7348 -494.1790 0.0000 0.0000 21754.4093 -27431.9706 307.4225 -49186.3798 -27263.0710 309.1119 327.4084 367.0210 311112.7600 -10.0624 -11.1337 PRESSURE: 46441500 441.839 -292.036 160.962 -292.036 363.72 -560.813 160.962 -560.813 155.037 GPRESSURE: 46441500 431.27 -174.013 33.0255 -317.797 413.034 -458.248 449.128 -397.463 178.323 PRESSAVG: 46441500 -54.2987 -24.9392 27.4536 -24.9392 -13.4147 -13.2591 27.4536 -13.2591 -19.4701 GPRESSAVG: 46441500 -56.4837 -24.3647 27.1284 -24.4812 -14.6018 -11.9372 29.9936 -15.8606 -18.0016 TIMING: 46441500 CPU: 47273.9, 0.00887292/step Wall: 47273.9, 0.00887292/step, 8.77063 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46441500 1860.6673 10175.6153 6894.4742 63.6750 -67606.6964 -507.6539 0.0000 0.0000 22034.3505 -27085.5680 311.3785 -49119.9185 -26906.6617 309.9469 320.1988 340.8755 312143.1521 -29.0612 -29.6957 PRESSURE: 46442000 -581.792 -27.2346 178.509 -27.2346 341.53 58.6748 178.509 58.6748 -238.843 GPRESSURE: 46442000 -483.846 -78.1783 126.121 17.6459 302.41 101.748 208.474 -9.18381 -261.584 PRESSAVG: 46442000 -24.2142 6.25476 22.7806 6.25476 19.8068 -43.9141 22.7806 -43.9141 -17.9157 GPRESSAVG: 46442000 -24.7328 6.01099 22.4688 6.27761 19.7321 -46.7598 21.2276 -44.0586 -18.4992 TIMING: 46442000 CPU: 47278.3, 0.00893583/step Wall: 47278.3, 0.00893583/step, 8.83158 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46442000 1836.8201 10322.9909 6908.4049 75.5076 -67690.7319 -548.1901 0.0000 0.0000 21937.5024 -27157.6961 310.0099 -49095.1985 -26987.3946 309.9229 -159.7016 -147.6732 312390.9397 -7.4410 -7.8333 LDB: ============= START OF LOAD BALANCING ============== 47281.2 LDB: ============== END OF LOAD BALANCING =============== 47281.2 LDB: =============== DONE WITH MIGRATION ================ 47281.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47281.5 LDB: Largest compute 280 load 0.037842 is 12.6% of average load 0.300402 LDB: Average compute 0.011361 is 3.8% of average load 0.300402 LDB: TIME 47281.5 LOAD: AVG 0.300402 MAX 0.325453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47281.5 LOAD: AVG 0.300402 MAX 0.325453 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47281.5 LOAD: AVG 0.300402 MAX 0.317158 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47281.5 LDB: =============== DONE WITH MIGRATION ================ 47281.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46442500 -140.308 -96.3774 -63.5639 -96.3774 423.057 -22.1172 -63.5639 -22.1172 280.189 GPRESSURE: 46442500 -110.949 -192.973 -17.23 -10.5903 405.594 260.208 -78.3774 -276.608 298.583 PRESSAVG: 46442500 -10.9108 9.63011 -16.8803 9.63011 14.1369 -7.0242 -16.8803 -7.0242 20.3885 GPRESSAVG: 46442500 -11.0517 9.80156 -16.7457 9.50237 16.1975 -3.81531 -16.0558 -9.79858 18.4801 TIMING: 46442500 CPU: 47282.8, 0.00887609/step Wall: 47282.8, 0.00887609/step, 8.7713 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46442500 1850.3912 10432.6242 6921.8391 88.1164 -67725.4979 -532.4716 0.0000 0.0000 22024.9766 -26940.0220 311.2461 -48964.9986 -26774.3068 311.0207 187.6458 197.7429 312011.1663 7.8715 7.8753 PRESSURE: 46443000 -533.298 -304.964 -199.85 -304.964 256.055 109.684 -199.85 109.684 108.563 GPRESSURE: 46443000 -486.936 -355.115 -430.502 -447.693 273.695 154.431 -400.322 -47.574 23.9083 PRESSAVG: 46443000 88.7175 7.78974 38.3133 7.78974 -43.6893 -23.7949 38.3133 -23.7949 -3.30743 GPRESSAVG: 46443000 89.2104 8.09956 36.6307 9.21894 -41.6387 -25.3389 37.9884 -23.1083 -3.74167 TIMING: 46443000 CPU: 47287.3, 0.00894846/step Wall: 47287.3, 0.00894846/step, 8.84158 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46443000 1869.6493 10390.0599 6883.2709 81.0934 -67512.5492 -625.3501 0.0000 0.0000 21858.0264 -27055.7994 308.8868 -48913.8258 -26877.5468 310.9846 -56.2265 -63.1111 313396.5994 13.9069 14.6100 PRESSURE: 46443500 131.005 257.36 -263.732 257.36 139.396 317.536 -263.732 317.536 395.9 GPRESSURE: 46443500 167.07 216.5 -232.027 285.97 111.592 339.878 94.3743 145.363 393.124 PRESSAVG: 46443500 54.3453 16.6182 -19.5393 16.6182 -56.4247 5.63205 -19.5393 5.63205 31.9417 GPRESSAVG: 46443500 54.4625 17.5623 -18.7352 13.9448 -58.4504 6.07376 -19.7506 6.16956 32.6156 TIMING: 46443500 CPU: 47291.7, 0.0089586/step Wall: 47291.7, 0.00895859/step, 8.85034 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46443500 1924.5627 10288.9240 6870.2247 86.0837 -68048.7849 -369.4818 0.0000 0.0000 22041.7514 -27206.7201 311.4831 -49248.4715 -27033.8200 309.0601 222.1001 223.9289 312035.8138 9.9541 9.5426 LDB: ============= START OF LOAD BALANCING ============== 47295.4 LDB: ============== END OF LOAD BALANCING =============== 47295.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47295.5 LDB: ============= START OF LOAD BALANCING ============== 47295.8 LDB: Largest compute 82 load 0.036317 is 12.1% of average load 0.300146 LDB: Average compute 0.011330 is 3.8% of average load 0.300146 LDB: TIME 47295.8 LOAD: AVG 0.300146 MAX 0.327387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47295.8 LOAD: AVG 0.300146 MAX 0.327387 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47295.8 LOAD: AVG 0.300146 MAX 0.317758 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47295.8 LDB: =============== DONE WITH MIGRATION ================ 47295.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46444000 -56.92 -15.7862 109.166 -15.7862 120.432 -49.3291 109.166 -49.3291 -450.723 GPRESSURE: 46444000 -135.248 -38.3428 -3.54231 -97.3638 266.922 23.1598 45.1695 228.326 -483.866 PRESSAVG: 46444000 -73.0369 -26.6525 -10.6299 -26.6525 57.0805 -7.44933 -10.6299 -7.44933 17.3093 GPRESSAVG: 46444000 -73.5047 -26.6563 -9.60812 -27.1861 55.711 -6.6093 -10.8836 -7.89523 16.8203 TIMING: 46444000 CPU: 47296.2, 0.00892007/step Wall: 47296.2, 0.00892007/step, 8.81104 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46444000 1918.0419 10464.4312 6853.6447 80.6206 -67597.5341 -622.0989 0.0000 0.0000 22020.4249 -26882.4698 311.1817 -48902.8947 -26701.6783 311.9883 -129.0704 -117.3972 311441.0908 0.4510 -0.3245 PRESSURE: 46444500 -46.8172 350.554 214.197 350.554 430.796 -2.42022 214.197 -2.42022 15.9256 GPRESSURE: 46444500 -9.41525 434.593 17.9065 361.718 398.982 67.6909 251.896 269.394 46.1184 PRESSAVG: 46444500 -87.8019 32.7785 3.84407 32.7785 62.2672 -15.3225 3.84407 -15.3225 -20.8547 GPRESSAVG: 46444500 -88.9381 34.0315 3.56383 33.2545 59.6383 -15.6758 4.51587 -15.138 -19.4861 TIMING: 46444500 CPU: 47300.7, 0.00903931/step Wall: 47300.7, 0.00903931/step, 8.92757 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46444500 1897.4252 10464.6066 6899.1393 87.6448 -67529.6033 -533.7167 0.0000 0.0000 21846.1935 -26868.3107 308.7196 -48714.5042 -26699.6065 312.6806 133.3014 145.2283 312602.9090 -15.4631 -16.2619 WRITING COORDINATES TO DCD FILE AT STEP 46445000 WRITING COORDINATES TO RESTART FILE AT STEP 46445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46445000 -2.75042 -61.6163 236.312 -61.6163 387.993 -385.072 236.312 -385.072 -567.471 GPRESSURE: 46445000 66.8295 -305.577 489.315 -56.4646 315.147 -324.059 258.485 -354.314 -562.333 PRESSAVG: 46445000 -44.5165 -49.1043 -9.3566 -49.1043 71.7808 -14.4449 -9.3566 -14.4449 12.5344 GPRESSAVG: 46445000 -45.24 -47.5222 -7.90864 -48.4695 72.6653 -14.6767 -10.3412 -13.9481 14.1965 TIMING: 46445000 CPU: 47305.3, 0.00914201/step Wall: 47305.3, 0.00914201/step, 9.02774 hours remaining, 3762.855469 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: 46445000 1916.7482 10260.9167 6854.7645 79.6645 -67718.1258 -559.0813 0.0000 0.0000 21943.0142 -27222.0990 310.0878 -49165.1132 -27049.6794 310.2138 -60.7429 -60.1187 312419.1200 13.2662 13.8740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46445000 WRITING VELOCITIES TO RESTART FILE AT STEP 46445000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 47309.9 LDB: ============== END OF LOAD BALANCING =============== 47309.9 LDB: =============== DONE WITH MIGRATION ================ 47309.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47310.3 LDB: Largest compute 280 load 0.037918 is 12.6% of average load 0.300264 LDB: Average compute 0.011323 is 3.8% of average load 0.300264 LDB: TIME 47310.3 LOAD: AVG 0.300264 MAX 0.334579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47310.3 LOAD: AVG 0.300264 MAX 0.334579 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47310.3 LOAD: AVG 0.300264 MAX 0.317565 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47310.3 LDB: =============== DONE WITH MIGRATION ================ 47310.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46445500 417.132 -22.7636 424.638 -22.7636 523.99 -29.0275 424.638 -29.0275 68.6853 GPRESSURE: 46445500 370.754 -62.6712 437.184 43.1486 470.507 -144.608 503.458 2.53974 90.8506 PRESSAVG: 46445500 -53.5075 18.8506 1.83476 18.8506 40.4438 -33.2936 1.83476 -33.2936 -1.61957 GPRESSAVG: 46445500 -51.9926 17.8492 2.96814 17.0715 39.6517 -33.0549 -0.761269 -32.1212 -3.00989 TIMING: 46445500 CPU: 47309.8, 0.00897359/step Wall: 47309.8, 0.00897359/step, 8.86017 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46445500 1811.4058 10289.4952 6874.6823 86.1171 -67871.1481 -361.4938 0.0000 0.0000 22113.8687 -27057.0728 312.5022 -49170.9415 -26874.7491 310.9251 336.6026 310.7039 311524.6537 -4.8944 -5.1169 PRESSURE: 46446000 -358.397 -25.8149 -230.689 -25.8149 -309.574 -78.3268 -230.689 -78.3268 -366.086 GPRESSURE: 46446000 -404.118 -223.835 -149.098 92.7114 -350.186 -142.803 -153.016 40.6997 -200.412 PRESSAVG: 46446000 -55.7007 4.44727 88.8298 4.44727 20.5427 14.1641 88.8298 14.1641 -11.915 GPRESSAVG: 46446000 -54.7783 4.03652 88.7313 5.06425 17.9939 15.7107 89.4709 12.6452 -12.8184 TIMING: 46446000 CPU: 47314.2, 0.00886465/step Wall: 47314.2, 0.00886465/step, 8.75138 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46446000 1885.0134 10320.4223 6870.6233 78.9386 -67562.2524 -695.9130 0.0000 0.0000 22136.7769 -26966.3910 312.8260 -49103.1679 -26792.3980 311.7543 -344.6860 -318.2386 311583.0648 -15.6910 -16.5343 PRESSURE: 46446500 -249.731 -531.83 -173.533 -531.83 -373.957 636.413 -173.533 636.413 -347.351 GPRESSURE: 46446500 -347.976 -387.789 -25.1257 -447.626 -332.319 517.633 -363.834 472.1 -195.688 PRESSAVG: 46446500 -77.4399 -7.97583 -3.43112 -7.97583 44.4717 9.20283 -3.43112 9.20283 23.2116 GPRESSAVG: 46446500 -76.7658 -7.89114 -2.07058 -6.81224 46.0246 9.0433 -1.18082 9.38031 22.7196 TIMING: 46446500 CPU: 47318.6, 0.00882582/step Wall: 47318.6, 0.00882582/step, 8.71182 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46446500 1913.8905 10383.0825 6926.3103 87.7846 -67594.5540 -605.1192 0.0000 0.0000 22146.9191 -26741.6862 312.9693 -48888.6053 -26568.7012 311.0866 -323.6795 -291.9943 312840.2048 -3.2522 -2.6738 LDB: ============= START OF LOAD BALANCING ============== 47324.1 LDB: ============== END OF LOAD BALANCING =============== 47324.1 LDB: =============== DONE WITH MIGRATION ================ 47324.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47324.4 LDB: Largest compute 280 load 0.040757 is 13.5% of average load 0.301020 LDB: Average compute 0.011306 is 3.8% of average load 0.301020 LDB: TIME 47324.4 LOAD: AVG 0.30102 MAX 0.327335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47324.4 LOAD: AVG 0.30102 MAX 0.327335 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47324.4 LOAD: AVG 0.30102 MAX 0.318779 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47324.5 LDB: =============== DONE WITH MIGRATION ================ 47324.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46447000 126.117 404.094 -142.307 404.094 -446.936 248.309 -142.307 248.309 70.1558 GPRESSURE: 46447000 90.3348 221.058 -42.9157 222.357 -260.094 216.854 -130.554 255.506 -30.417 PRESSAVG: 46447000 7.01956 32.5681 -78.8409 32.5681 -2.63876 -88.1183 -78.8409 -88.1183 -8.31464 GPRESSAVG: 46447000 7.40216 31.4251 -78.0185 31.3942 -3.18354 -88.6637 -78.8893 -88.6764 -8.67706 TIMING: 46447000 CPU: 47323, 0.00885575/step Wall: 47323, 0.00885575/step, 8.74014 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46447000 1878.3838 10367.3936 6898.1775 87.9853 -67742.8973 -556.1591 0.0000 0.0000 21805.8666 -27261.2496 308.1497 -49067.1162 -27091.6660 311.4586 -83.5543 -66.7255 312523.6462 -1.3113 -1.4862 PRESSURE: 46447500 -301.841 -33.3159 240.634 -33.3159 -65.5978 222.474 240.634 222.474 -151.537 GPRESSURE: 46447500 -155.134 -94.4854 117.188 -84.2603 -105.042 101.331 65.0407 239.781 -168.114 PRESSAVG: 46447500 -35.0881 -32.2868 -51.7928 -32.2868 18.5298 -65.6642 -51.7928 -65.6642 15.8094 GPRESSAVG: 46447500 -35.4956 -33.7655 -52.1289 -32.5633 17.1662 -62.1086 -51.2475 -66.3781 15.5328 TIMING: 46447500 CPU: 47327.5, 0.00885318/step Wall: 47327.5, 0.00885318/step, 8.73637 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46447500 1873.7504 10316.9019 6890.9314 77.2884 -67745.1555 -653.1304 0.0000 0.0000 21893.3586 -27346.0551 309.3861 -49239.4136 -27169.8084 310.1817 -172.9921 -142.7637 310531.3604 -0.2496 -0.9322 PRESSURE: 46448000 -970.806 40.7086 158.636 40.7086 -192.915 -396.561 158.636 -396.561 -326.767 GPRESSURE: 46448000 -778.808 27.6904 253.897 -4.78368 -296.534 -417.301 86.9819 -545.018 -306.301 PRESSAVG: 46448000 -24.2145 -2.94458 54.5383 -2.94458 -4.60121 -91.7192 54.5383 -91.7192 -20.1683 GPRESSAVG: 46448000 -24.099 -3.61011 55.1752 -2.74785 -3.94666 -91.9463 54.8888 -90.7841 -19.2501 TIMING: 46448000 CPU: 47331.9, 0.0088635/step Wall: 47331.9, 0.0088635/step, 8.74532 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46448000 1884.3292 10423.0201 6875.8614 82.9409 -67704.1246 -695.6388 0.0000 0.0000 21790.2157 -27343.3961 307.9285 -49133.6118 -27183.1876 309.2477 -496.8295 -460.5478 312273.7828 -16.3280 -15.7652 PRESSURE: 46448500 -69.7112 -412.233 123.79 -412.233 35.5411 -165.024 123.79 -165.024 -493.842 GPRESSURE: 46448500 -60.4331 -215.542 123.982 -348.301 23.3029 -152.369 -45.6833 -97.5373 -466.761 PRESSAVG: 46448500 22.9409 63.1622 21.3292 63.1622 -4.91346 -78.7838 21.3292 -78.7838 7.10505 GPRESSAVG: 46448500 23.0704 63.5946 22.3636 62.3868 -4.33315 -79.5105 22.1694 -78.9461 8.43618 TIMING: 46448500 CPU: 47336.3, 0.00889345/step Wall: 47336.3, 0.00889345/step, 8.77364 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46448500 1860.7055 10445.3863 6904.7668 82.3518 -67702.1559 -521.5122 0.0000 0.0000 21917.7796 -27012.6781 309.7312 -48930.4577 -26850.5744 309.7111 -176.0040 -167.9637 312614.3372 8.3775 9.0578 LDB: ============= START OF LOAD BALANCING ============== 47338.3 LDB: ============== END OF LOAD BALANCING =============== 47338.3 LDB: =============== DONE WITH MIGRATION ================ 47338.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47338.6 LDB: Largest compute 100 load 0.037838 is 12.6% of average load 0.299720 LDB: Average compute 0.011289 is 3.8% of average load 0.299720 LDB: TIME 47338.6 LOAD: AVG 0.29972 MAX 0.32358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47338.7 LOAD: AVG 0.29972 MAX 0.32358 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47338.7 LOAD: AVG 0.29972 MAX 0.317254 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47338.7 LDB: =============== DONE WITH MIGRATION ================ 47338.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46449000 -40.5105 -42.5224 -262.343 -42.5224 -682.154 140.183 -262.343 140.183 -262.322 GPRESSURE: 46449000 -213.033 14.7577 -202.539 -111.324 -574.314 55.4097 -109.158 63.5724 -205.232 PRESSAVG: 46449000 11.8917 -31.7809 52.3018 -31.7809 27.6652 -35.5361 52.3018 -35.5361 -5.47153 GPRESSAVG: 46449000 12.9449 -31.1512 49.6555 -30.6096 26.7735 -34.7852 50.2222 -35.0132 -4.60247 TIMING: 46449000 CPU: 47340.8, 0.0089268/step Wall: 47340.8, 0.0089268/step, 8.8053 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46449000 1909.6210 10472.5360 6870.7220 80.7419 -67820.9322 -625.4874 0.0000 0.0000 21948.4691 -27164.3297 310.1649 -49112.7988 -26996.3692 309.8311 -328.3287 -330.8597 311324.5430 11.3618 11.7053 PRESSURE: 46449500 269.485 -244.189 -157.694 -244.189 -159.394 -28.659 -157.694 -28.659 261.594 GPRESSURE: 46449500 287.06 -434.943 -50.2488 -586.983 45.0338 -260.708 -144.285 -50.4585 180.685 PRESSAVG: 46449500 -55.971 -36.416 -17.3263 -36.416 16.6026 -67.8202 -17.3263 -67.8202 -1.87589 GPRESSAVG: 46449500 -55.2242 -37.2041 -16.4926 -35.0298 15.8976 -67.543 -19.4382 -68.0802 -4.44092 TIMING: 46449500 CPU: 47345.3, 0.00888935/step Wall: 47345.3, 0.00888935/step, 8.76712 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46449500 1776.5853 10220.1326 6867.6613 85.9798 -67898.3173 -468.5033 0.0000 0.0000 22015.5948 -27400.8669 311.1135 -49416.4617 -27224.6892 310.1701 123.8949 170.9265 310633.8294 -13.7481 -14.5892 PRESSURE: 46450000 814.995 10.0843 127.323 10.0843 551.261 111.334 127.323 111.334 303.77 GPRESSURE: 46450000 744.711 -17.9265 204.499 149.444 603.505 -89.9696 147.436 105.506 310.813 PRESSAVG: 46450000 -17.1307 -6.05885 31.9714 -6.05885 15.2661 -78.3486 31.9714 -78.3486 -14.7831 GPRESSAVG: 46450000 -15.6977 -4.81108 34.2306 -6.00517 14.5148 -79.1088 32.2344 -78.028 -14.9165 TIMING: 46450000 CPU: 47349.7, 0.0088805/step Wall: 47349.7, 0.0088805/step, 8.75716 hours remaining, 3762.855469 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: 46450000 1874.8455 10176.3842 6794.1295 78.8365 -67757.5818 -434.3172 0.0000 0.0000 21724.6118 -27543.0913 307.0015 -49267.7032 -27364.3932 308.7010 556.6752 553.0100 311103.3473 -5.5492 -5.3665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46450000 WRITING COORDINATES TO DCD FILE AT STEP 46450000 WRITING COORDINATES TO RESTART FILE AT STEP 46450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46450000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 47352.5 LDB: ============== END OF LOAD BALANCING =============== 47352.5 LDB: =============== DONE WITH MIGRATION ================ 47352.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47352.9 LDB: Largest compute 280 load 0.040771 is 13.5% of average load 0.301828 LDB: Average compute 0.011378 is 3.8% of average load 0.301828 LDB: TIME 47352.9 LOAD: AVG 0.301828 MAX 0.328579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47352.9 LOAD: AVG 0.301828 MAX 0.328579 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47352.9 LOAD: AVG 0.301828 MAX 0.319587 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47352.9 LDB: =============== DONE WITH MIGRATION ================ 47352.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46450500 160.58 69.0268 -131.143 69.0268 571.111 -126.782 -131.143 -126.782 875.869 GPRESSURE: 46450500 272.401 137.026 -74.4571 -64.7904 511.207 -329.748 128.64 -31.4407 864.372 PRESSAVG: 46450500 25.2418 -43.0823 127.705 -43.0823 4.70191 -27.1687 127.705 -27.1687 -2.85938 GPRESSAVG: 46450500 24.5557 -42.6468 124.319 -40.9867 2.59852 -26.9277 128.469 -30.6559 -2.33879 TIMING: 46450500 CPU: 47354.2, 0.00893315/step Wall: 47354.2, 0.00893315/step, 8.80784 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46450500 1820.7180 10196.4623 6866.4498 75.3851 -67416.9891 -762.3540 0.0000 0.0000 21662.7964 -27557.5316 306.1279 -49220.3280 -27385.6286 308.2714 535.8535 549.3268 311626.3981 9.0281 8.2718 PRESSURE: 46451000 308.515 -461.475 -652.35 -461.475 206.972 381.465 -652.35 381.465 345.137 GPRESSURE: 46451000 290.21 -471.524 -470.841 -361.524 264.403 235.294 -660.734 365.461 280.643 PRESSAVG: 46451000 -15.955 -56.4701 0.120088 -56.4701 53.0956 -113.227 0.120088 -113.227 -22.6729 GPRESSAVG: 46451000 -18.0736 -54.7969 1.72136 -55.8273 52.3727 -113.233 -1.77319 -112.891 -23.2962 TIMING: 46451000 CPU: 47358.6, 0.00887607/step Wall: 47358.6, 0.00887607/step, 8.75033 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46451000 1910.6101 10315.4020 6875.2971 83.3515 -67823.0038 -416.0954 0.0000 0.0000 21752.4376 -27302.0009 307.3947 -49054.4385 -27139.2102 308.9393 286.8748 278.4189 312027.5200 4.8226 3.6676 PRESSURE: 46451500 -78.6621 114.347 -297.822 114.347 146.057 137.387 -297.822 137.387 -350.856 GPRESSURE: 46451500 -2.75527 -47.5592 -304.332 68.1778 95.9607 36.828 -342.671 135.664 -347.781 PRESSAVG: 46451500 -0.34117 -38.0646 -43.4412 -38.0646 26.579 35.3855 -43.4412 35.3855 16.5473 GPRESSAVG: 46451500 0.713344 -37.1869 -41.9948 -35.7101 27.7537 34.1569 -43.2819 31.7515 14.7161 TIMING: 46451500 CPU: 47363.1, 0.00898235/step Wall: 47363.1, 0.00898235/step, 8.85385 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46451500 1860.2796 10379.2462 6891.3490 76.7147 -67915.1861 -507.5956 0.0000 0.0000 21987.7490 -27227.4433 310.7200 -49215.1923 -27054.5293 309.1798 -94.4869 -84.8584 311123.4830 14.2617 14.3944 LDB: ============= START OF LOAD BALANCING ============== 47366.8 LDB: ============== END OF LOAD BALANCING =============== 47366.8 LDB: =============== DONE WITH MIGRATION ================ 47366.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47367.2 LDB: Largest compute 280 load 0.040585 is 13.5% of average load 0.300852 LDB: Average compute 0.011348 is 3.8% of average load 0.300852 LDB: TIME 47367.2 LOAD: AVG 0.300852 MAX 0.324389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47367.2 LOAD: AVG 0.300852 MAX 0.324389 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47367.2 LOAD: AVG 0.300852 MAX 0.31851 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47367.2 LDB: =============== DONE WITH MIGRATION ================ 47367.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46452000 -460.287 364.009 130.021 364.009 -141.169 -243.441 130.021 -243.441 318.264 GPRESSURE: 46452000 -504.759 314.103 230.672 494.511 68.6267 -336.397 33.1808 -140.022 191.502 PRESSAVG: 46452000 -0.981944 -16.3327 -46.7821 -16.3327 5.07907 -29.5436 -46.7821 -29.5436 -14.9222 GPRESSAVG: 46452000 -0.58472 -17.1634 -47.0701 -16.7081 5.77139 -28.9412 -45.1814 -31.2463 -14.3872 TIMING: 46452000 CPU: 47367.6, 0.00899407/step Wall: 47367.6, 0.00899407/step, 8.86415 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46452000 1860.0367 10444.1208 6839.7832 78.1957 -67783.3926 -532.7220 0.0000 0.0000 21751.6652 -27342.3131 307.3838 -49093.9783 -27173.9451 310.0123 -94.3974 -81.5436 311991.9230 -3.6083 -3.0669 PRESSURE: 46452500 111.237 416.102 -321.933 416.102 -154.425 187.455 -321.933 187.455 -182.597 GPRESSURE: 46452500 160.364 160.945 -350.673 262.769 -204.921 285.607 -74.1288 177.567 -99.9515 PRESSAVG: 46452500 -81.5277 16.1771 -43.4336 16.1771 73.5128 -23.8227 -43.4336 -23.8227 2.9425 GPRESSAVG: 46452500 -81.0155 18.658 -43.5995 17.9654 72.9675 -25.7374 -45.2065 -21.1155 4.80482 TIMING: 46452500 CPU: 47372.1, 0.00903104/step Wall: 47372.1, 0.00903104/step, 8.89934 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46452500 1869.0915 10251.0539 6801.7733 84.6151 -67515.6254 -626.4293 0.0000 0.0000 21859.7220 -27275.7989 308.9108 -49135.5209 -27112.7251 309.9019 -75.2620 -48.1693 312424.0329 -1.6908 -1.0811 PRESSURE: 46453000 -334.467 42.4353 277.935 42.4353 -304.32 57.9339 277.935 57.9339 174.231 GPRESSURE: 46453000 -249.562 116.879 78.2096 70.1303 -276.166 281.959 308.081 -242.349 140.843 PRESSAVG: 46453000 -20.6255 52.3593 -21.2116 52.3593 50.0483 -23.8493 -21.2116 -23.8493 4.98207 GPRESSAVG: 46453000 -21.4021 53.1125 -23.3204 51.3229 49.3195 -23.3152 -19.9113 -23.6765 5.24118 TIMING: 46453000 CPU: 47376.6, 0.00893342/step Wall: 47376.6, 0.00893342/step, 8.8019 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46453000 1850.8681 10379.8714 6896.0342 78.1406 -67664.2390 -728.4993 0.0000 0.0000 22079.4085 -27108.4154 312.0153 -49187.8239 -26938.7290 310.0875 -154.8522 -128.2950 311298.3685 11.4683 11.0528 LDB: ============= START OF LOAD BALANCING ============== 47381.2 LDB: ============== END OF LOAD BALANCING =============== 47381.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47381.2 LDB: ============= START OF LOAD BALANCING ============== 47381.5 LDB: Largest compute 280 load 0.046143 is 15.3% of average load 0.301529 LDB: Average compute 0.011373 is 3.8% of average load 0.301529 LDB: TIME 47381.5 LOAD: AVG 0.301529 MAX 0.323293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47381.5 LOAD: AVG 0.301529 MAX 0.323293 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47381.5 LOAD: AVG 0.301529 MAX 0.31951 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47381.5 LDB: =============== DONE WITH MIGRATION ================ 47381.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46453500 -375.689 -199.352 334.071 -199.352 -50.5077 135.014 334.071 135.014 21.8863 GPRESSURE: 46453500 -349.015 -135.428 228.91 -74.6717 15.9657 8.81154 246.204 37.3002 10.4435 PRESSAVG: 46453500 -23.501 14.0136 10.0556 14.0136 38.9451 11.856 10.0556 11.856 4.90109 GPRESSAVG: 46453500 -23.633 11.8935 10.9304 13.9123 40.921 13.0598 10.7721 11.1672 5.28401 TIMING: 46453500 CPU: 47381, 0.00894204/step Wall: 47381, 0.00894204/step, 8.80915 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46453500 1904.8891 10431.4269 6906.0095 76.7242 -67530.7198 -585.1054 0.0000 0.0000 21874.0197 -26922.7557 309.1128 -48796.7754 -26756.7678 311.3147 -134.7702 -107.5354 312671.1150 6.7817 7.5240 PRESSURE: 46454000 -306.162 -51.6314 79.3777 -51.6314 -336.657 47.2955 79.3777 47.2955 -393.33 GPRESSURE: 46454000 -243.974 -38.1523 -22.5231 -100.061 -371.086 217.184 103.165 -80.2236 -337.624 PRESSAVG: 46454000 -74.2979 45.183 84.5545 45.183 39.1739 -59.3873 84.5545 -59.3873 10.1456 GPRESSAVG: 46454000 -76.0704 44.937 82.7112 44.2312 38.7684 -60.1944 81.8692 -60.3064 10.6306 TIMING: 46454000 CPU: 47385.5, 0.00899813/step Wall: 47385.5, 0.00899813/step, 8.86315 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46454000 1890.8439 10347.5829 6868.0835 74.7214 -67615.6171 -740.2528 0.0000 0.0000 22180.5287 -26994.1095 313.4443 -49174.6382 -26819.6026 310.9671 -345.3834 -317.5612 311423.5706 -8.3261 -8.8905 PRESSURE: 46454500 188.171 347.57 -13.1786 347.57 281.049 -35.9237 -13.1786 -35.9237 305.508 GPRESSURE: 46454500 260.188 317.852 -121.924 430.073 233.541 -59.8753 -13.9096 44.1686 315.136 PRESSAVG: 46454500 9.65745 76.1038 -4.47087 76.1038 4.54378 -38.2324 -4.47087 -38.2324 -19.9319 GPRESSAVG: 46454500 11.9641 75.8367 -4.3728 77.1877 6.04877 -38.342 -4.92956 -35.0412 -19.9792 TIMING: 46454500 CPU: 47390, 0.00897607/step Wall: 47390, 0.00897607/step, 8.84018 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46454500 1885.8536 10308.9842 6833.6509 83.2433 -67853.1969 -511.5143 0.0000 0.0000 21903.4426 -27349.5365 309.5286 -49252.9791 -27177.6933 310.0985 258.2426 269.6219 310716.5215 -1.9102 -0.6555 LDB: ============= START OF LOAD BALANCING ============== 47395.6 LDB: ============== END OF LOAD BALANCING =============== 47395.6 LDB: =============== DONE WITH MIGRATION ================ 47395.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47395.9 LDB: Largest compute 280 load 0.040174 is 13.4% of average load 0.300811 LDB: Average compute 0.011375 is 3.8% of average load 0.300811 LDB: TIME 47395.9 LOAD: AVG 0.300811 MAX 0.325621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47395.9 LOAD: AVG 0.300811 MAX 0.325621 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47395.9 LOAD: AVG 0.300811 MAX 0.31838 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47395.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47395.9 PRESSURE: 46455000 42.2222 41.2439 285.13 41.2439 34.3167 6.4792 285.13 6.4792 277.193 GPRESSURE: 46455000 121.909 -25.5495 447.558 -82.2236 -23.6263 -106.26 337.114 182.05 322.075 PRESSAVG: 46455000 14.1241 -14.0825 -15.2787 -14.0825 16.509 52.2501 -15.2787 52.2501 3.16738 GPRESSAVG: 46455000 13.0597 -16.552 -15.3622 -14.9067 16.4356 52.9365 -14.6337 52.8814 3.45664 TIMING: 46455000 CPU: 47394.5, 0.00899834/step Wall: 47394.5, 0.00899834/step, 8.86087 hours remaining, 3762.855469 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: 46455000 1870.2633 10363.6433 6887.2765 96.3732 -67972.9732 -355.5647 0.0000 0.0000 21857.0966 -27253.8851 308.8737 -49110.9816 -27092.5866 310.2964 117.9108 140.1193 311090.6365 11.2668 10.9840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46455000 WRITING COORDINATES TO DCD FILE AT STEP 46455000 WRITING COORDINATES TO RESTART FILE AT STEP 46455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46455500 -130.474 -354.173 -455.524 -354.173 66.4939 299.48 -455.524 299.48 -319.187 GPRESSURE: 46455500 10.6145 -264.068 -473.999 -503.684 -48.8118 410.998 -607.48 136.226 -258.989 PRESSAVG: 46455500 20.427 -9.94342 -52.0085 -9.94342 -44.2076 0.195384 -52.0085 0.195384 -1.78465 GPRESSAVG: 46455500 17.5904 -11.6458 -53.508 -11.1426 -44.2301 0.574181 -53.3437 -2.28258 -1.13123 TIMING: 46455500 CPU: 47399, 0.00900669/step Wall: 47399, 0.00900669/step, 8.86784 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46455500 1888.8727 10257.3262 6815.8828 78.6237 -67861.4887 -424.5783 0.0000 0.0000 22006.9832 -27238.3784 310.9918 -49245.3616 -27064.1447 309.9099 -127.7223 -99.0620 312283.8705 -8.5217 -9.2570 PRESSURE: 46456000 18.5005 -155.361 -513.952 -155.361 310.41 -194.557 -513.952 -194.557 -148.078 GPRESSURE: 46456000 22.0983 -11.5621 -408.732 -155.405 305.406 -97.6585 -430.771 -186.173 3.04128 PRESSAVG: 46456000 29.2217 36.5383 -17.1462 36.5383 -7.94099 -21.5684 -17.1462 -21.5684 -16.6093 GPRESSAVG: 46456000 27.9827 37.2281 -17.3162 37.4863 -8.70044 -21.4456 -15.4089 -23.5732 -16.1108 TIMING: 46456000 CPU: 47403.5, 0.00897027/step Wall: 47403.5, 0.00897027/step, 8.83073 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46456000 1870.8250 10287.5919 6871.5350 84.6537 -67806.4546 -491.5983 0.0000 0.0000 21935.1870 -27248.2605 309.9772 -49183.4475 -27072.8489 310.2569 60.2774 110.1820 312337.7018 1.5572 1.0572 PRESSURE: 46456500 -585.047 -211.734 374.24 -211.734 -95.0871 -405.137 374.24 -405.137 -339.611 GPRESSURE: 46456500 -523.553 -268.041 366.419 -245.03 -10.932 -293.992 397.209 -381.334 -309.493 PRESSAVG: 46456500 69.0543 52.4597 13.5517 52.4597 -20.2755 -96.7263 13.5517 -96.7263 -21.5631 GPRESSAVG: 46456500 70.7594 50.0915 14.6057 53.3083 -21.2928 -96.7563 12.167 -93.9693 -23.4355 TIMING: 46456500 CPU: 47408, 0.00900376/step Wall: 47408, 0.00900376/step, 8.86245 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46456500 1889.6265 10380.6813 6877.6885 85.8195 -67626.9100 -633.7610 0.0000 0.0000 21900.5396 -27126.3156 309.4876 -49026.8552 -26958.7897 309.8241 -339.9151 -281.3257 310815.2052 9.0719 8.6770 LDB: ============= START OF LOAD BALANCING ============== 47410 LDB: ============== END OF LOAD BALANCING =============== 47410 LDB: =============== DONE WITH MIGRATION ================ 47410 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47410.3 LDB: Largest compute 280 load 0.040898 is 13.6% of average load 0.301648 LDB: Average compute 0.011386 is 3.8% of average load 0.301648 LDB: TIME 47410.3 LOAD: AVG 0.301648 MAX 0.335685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47410.3 LOAD: AVG 0.301648 MAX 0.335685 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47410.3 LOAD: AVG 0.301648 MAX 0.319692 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47410.3 LDB: =============== DONE WITH MIGRATION ================ 47410.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46457000 300.301 -144.107 -324.788 -144.107 -312.909 254.386 -324.788 254.386 -144.671 GPRESSURE: 46457000 338.959 -79.9927 -360.32 -67.0519 -235.623 189.251 -96.8246 422.174 -146.699 PRESSAVG: 46457000 -50.8021 26.2512 -65.0019 26.2512 3.74254 -67.9189 -65.0019 -67.9189 6.48742 GPRESSAVG: 46457000 -51.1636 25.544 -65.9792 25.8025 2.65455 -69.7677 -63.5827 -66.8519 8.57995 TIMING: 46457000 CPU: 47412.5, 0.00897738/step Wall: 47412.5, 0.00897738/step, 8.83524 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46457000 1896.1658 10333.1674 6858.2376 86.3859 -67498.4021 -631.0211 0.0000 0.0000 21854.6192 -27100.8473 308.8387 -48955.4664 -26925.1069 310.6832 -52.4263 -14.4542 310895.5757 -13.5240 -13.3097 PRESSURE: 46457500 -40.1848 330.284 74.1063 330.284 -57.6265 53.2291 74.1063 53.2291 -178.524 GPRESSURE: 46457500 106.162 275.297 186.409 545.958 -145.065 7.89402 -68.7088 279.973 -146.746 PRESSAVG: 46457500 -17.3993 -9.24113 -47.8373 -9.24113 -55.8791 -27.7533 -47.8373 -27.7533 -35.124 GPRESSAVG: 46457500 -19.0651 -10.7276 -46.8103 -9.44399 -55.7905 -29.4821 -50.5214 -28.4884 -34.1566 TIMING: 46457500 CPU: 47417, 0.00891365/step Wall: 47417, 0.00891366/step, 8.77128 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46457500 1911.5362 10338.2521 6814.5303 88.1082 -67762.2328 -642.1800 0.0000 0.0000 22011.2183 -27240.7677 311.0516 -49251.9860 -27070.0206 311.0150 -92.1119 -61.8832 310570.4276 -36.1341 -36.3374 PRESSURE: 46458000 291.638 -89.3403 -14.497 -89.3403 294.631 102.486 -14.497 102.486 127.677 GPRESSURE: 46458000 291.873 -92.4095 -27.4719 -164.856 360.146 200.95 -126.288 70.2966 55.0269 PRESSAVG: 46458000 25.0627 20.5723 -10.4398 20.5723 -38.4386 -34.7726 -10.4398 -34.7726 -18.9672 GPRESSAVG: 46458000 26.1464 18.4701 -13.1967 22.2717 -40.1319 -31.4248 -9.92352 -35.809 -21.3422 TIMING: 46458000 CPU: 47421.4, 0.00892493/step Wall: 47421.4, 0.00892493/step, 8.78114 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46458000 1873.6703 10322.4541 6854.8716 90.4637 -67356.3051 -732.1461 0.0000 0.0000 21913.8477 -27033.1438 309.6756 -48946.9916 -26858.6831 310.0285 237.9820 235.6821 309142.7005 -10.7810 -11.7759 LDB: ============= START OF LOAD BALANCING ============== 47424.3 LDB: ============== END OF LOAD BALANCING =============== 47424.3 LDB: =============== DONE WITH MIGRATION ================ 47424.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47424.6 LDB: Largest compute 136 load 0.037009 is 12.3% of average load 0.301800 LDB: Average compute 0.011381 is 3.8% of average load 0.301800 LDB: TIME 47424.6 LOAD: AVG 0.3018 MAX 0.328899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47424.6 LOAD: AVG 0.3018 MAX 0.328899 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47424.6 LOAD: AVG 0.3018 MAX 0.319206 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47424.6 LDB: =============== DONE WITH MIGRATION ================ 47424.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46458500 213.042 -0.180023 234.292 -0.180023 899.254 -255.344 234.292 -255.344 180.971 GPRESSURE: 46458500 270.273 -27.3602 203.768 72.3355 845.267 -390.087 182.877 -271.309 277.418 PRESSAVG: 46458500 -18.4627 19.6609 0.10074 19.6609 14.6977 -11.9357 0.10074 -11.9357 28.1823 GPRESSAVG: 46458500 -19.7374 19.9011 -1.33892 20.5419 16.1997 -9.97556 -1.80522 -12.748 29.8706 TIMING: 46458500 CPU: 47425.9, 0.00897482/step Wall: 47425.9, 0.00897482/step, 8.82898 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46458500 1854.8941 10458.4547 6834.5409 76.9100 -67602.6073 -514.0243 0.0000 0.0000 22037.0563 -26854.7755 311.4168 -48891.8319 -26685.2051 311.7237 431.0888 464.3192 311269.4965 8.1391 8.7776 PRESSURE: 46459000 113.69 270.876 290.15 270.876 28.2267 -193.29 290.15 -193.29 -211.22 GPRESSURE: 46459000 102.901 227.959 434.849 371.212 31.261 -237.005 237.281 -174.109 -72.8461 PRESSAVG: 46459000 -73.7226 -27.8499 -61.3778 -27.8499 69.4893 -41.5326 -61.3778 -41.5326 21.3499 GPRESSAVG: 46459000 -71.9302 -26.1243 -60.9243 -27.7518 67.6909 -45.0893 -58.902 -39.4365 20.0209 TIMING: 46459000 CPU: 47430.4, 0.00896942/step Wall: 47430.4, 0.00896942/step, 8.82242 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46459000 1832.7755 10302.6691 6889.8528 89.7759 -67493.0460 -689.3571 0.0000 0.0000 21891.8412 -27175.4886 309.3647 -49067.3298 -27007.5362 310.9110 -23.1009 20.4387 310466.8370 5.7055 5.2605 PRESSURE: 46459500 -753.921 120.466 -121.647 120.466 -135.965 -177.537 -121.647 -177.537 -100.075 GPRESSURE: 46459500 -510.537 -51.1662 -82.6296 -96.9139 -172.022 -58.211 44.1485 -273.644 -286.221 PRESSAVG: 46459500 -31.0766 -6.66729 34.7492 -6.66729 70.3292 19.4926 34.7492 19.4926 -1.91414 GPRESSAVG: 46459500 -31.1787 -8.8183 34.3956 -6.59309 70.2689 21.7476 34.3023 20.0827 -1.52738 TIMING: 46459500 CPU: 47434.9, 0.00894389/step Wall: 47434.9, 0.00894389/step, 8.79607 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46459500 1860.2472 10241.0431 6897.4764 81.5929 -67364.4390 -738.9882 0.0000 0.0000 21963.2187 -27059.8490 310.3733 -49023.0677 -26885.8554 310.3245 -329.9866 -322.9264 311166.2051 12.4462 12.5210 LDB: ============= START OF LOAD BALANCING ============== 47438.6 LDB: ============== END OF LOAD BALANCING =============== 47438.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47438.6 LDB: ============= START OF LOAD BALANCING ============== 47439 LDB: Largest compute 280 load 0.040365 is 13.4% of average load 0.300546 LDB: Average compute 0.011329 is 3.8% of average load 0.300546 LDB: TIME 47439 LOAD: AVG 0.300546 MAX 0.325199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47439 LOAD: AVG 0.300546 MAX 0.325199 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47439 LOAD: AVG 0.300546 MAX 0.318422 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47439 LDB: =============== DONE WITH MIGRATION ================ 47439 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46460000 WRITING COORDINATES TO RESTART FILE AT STEP 46460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46460000 260.136 -514.421 -8.41567 -514.421 -565.606 -142.142 -8.41567 -142.142 49.4279 GPRESSURE: 46460000 99.8288 -431.596 -23.5904 -431.02 -419.565 -101.351 7.69435 -249.995 99.9039 PRESSAVG: 46460000 -71.966 -56.6705 46.4388 -56.6705 71.9638 -19.6875 46.4388 -19.6875 38.3667 GPRESSAVG: 46460000 -72.0505 -56.3717 46.3213 -55.8043 72.1809 -19.8791 47.7858 -19.5631 39.3885 TIMING: 46460000 CPU: 47439.4, 0.00899119/step Wall: 47439.4, 0.00899119/step, 8.84134 hours remaining, 3762.855469 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: 46460000 1875.2211 10462.1485 6838.9011 88.7992 -67636.3328 -684.1053 0.0000 0.0000 22043.3045 -27012.0636 311.5051 -49055.3682 -26841.9495 310.8222 -85.3474 -73.2773 310357.6827 12.7882 13.1730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46460000 PRESSURE: 46460500 -609.112 -56.7599 2.14776 -56.7599 305.606 -131.115 2.14776 -131.115 276.043 GPRESSURE: 46460500 -610.842 0.00906115 136.286 58.2448 299.233 -112.837 -193.355 -40.5579 364.339 PRESSAVG: 46460500 -32.9956 3.97764 -13.2241 3.97764 80.2448 -37.6734 -13.2241 -37.6734 4.11031 GPRESSAVG: 46460500 -31.6502 2.22346 -10.9073 1.72725 80.4766 -38.3493 -14.493 -38.2272 4.85088 TIMING: 46460500 CPU: 47443.9, 0.00899211/step Wall: 47443.9, 0.00899211/step, 8.841 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46460500 1889.3448 10464.3631 6913.9771 87.0071 -67661.9137 -655.5708 0.0000 0.0000 22133.0222 -26829.7702 312.7729 -48962.7924 -26658.5827 311.5246 -9.1542 17.5769 310128.8910 17.1198 17.8924 PRESSURE: 46461000 307.925 -304.902 -7.77935 -304.902 -74.9945 65.9657 -7.77935 65.9657 123.964 GPRESSURE: 46461000 243.303 -327.609 -101.3 -116.054 -77.6477 -21.0765 53.4282 121.985 311.342 PRESSAVG: 46461000 -52.2853 16.9507 13.1649 16.9507 98.6699 -36.9843 13.1649 -36.9843 15.9986 GPRESSAVG: 46461000 -53.2486 15.7526 11.3552 16.5951 99.8016 -36.0775 14.2292 -37.6938 17.6649 TIMING: 46461000 CPU: 47448.4, 0.00898904/step Wall: 47448.4, 0.00898905/step, 8.83673 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46461000 1931.8147 10472.1394 6837.2908 84.5280 -67752.8485 -509.5139 0.0000 0.0000 21972.3203 -26964.2691 310.5020 -48936.5894 -26787.9832 311.6980 118.9648 158.9991 311154.8860 20.7944 21.4059 LDB: ============= START OF LOAD BALANCING ============== 47453 LDB: ============== END OF LOAD BALANCING =============== 47453 LDB: =============== DONE WITH MIGRATION ================ 47453 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47453.4 LDB: Largest compute 2542 load 0.036085 is 12.0% of average load 0.301091 LDB: Average compute 0.011363 is 3.8% of average load 0.301091 LDB: TIME 47453.4 LOAD: AVG 0.301091 MAX 0.32863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47453.4 LOAD: AVG 0.301091 MAX 0.32863 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47453.4 LOAD: AVG 0.301091 MAX 0.318715 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47453.4 LDB: =============== DONE WITH MIGRATION ================ 47453.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46461500 280.133 263.708 -391.333 263.708 -235.835 -183.281 -391.333 -183.281 889.092 GPRESSURE: 46461500 263.982 359.413 -383.793 271.844 -173.605 -17.753 -448.188 -7.75008 882.676 PRESSAVG: 46461500 0.239446 32.2679 -29.6396 32.2679 -2.05005 -52.247 -29.6396 -52.247 24.7428 GPRESSAVG: 46461500 0.362436 33.2195 -30.2189 31.9955 -2.42395 -51.7751 -28.8372 -53.0927 23.7713 TIMING: 46461500 CPU: 47452.9, 0.00902324/step Wall: 47452.9, 0.00902323/step, 8.86909 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46461500 1855.0304 10433.2410 6854.0500 74.1646 -67517.4192 -683.6278 0.0000 0.0000 22040.7833 -26943.7778 311.4694 -48984.5611 -26773.6961 311.4348 311.1297 324.3508 311050.5194 7.6441 7.2366 PRESSURE: 46462000 154.759 5.43415 19.6147 5.43415 190.027 222.568 19.6147 222.568 276.583 GPRESSURE: 46462000 281.625 135.5 57.3819 31.3363 194.594 230.626 -0.35727 351.679 238.315 PRESSAVG: 46462000 -22.2708 31.1072 -50.5337 31.1072 -27.5918 -3.89818 -50.5337 -3.89818 3.52514 GPRESSAVG: 46462000 -21.2913 31.5809 -49.2969 30.572 -27.54 -3.09741 -52.5944 -4.00695 1.41986 TIMING: 46462000 CPU: 47457.3, 0.00892438/step Wall: 47457.3, 0.00892438/step, 8.77069 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46462000 1844.7142 10357.3608 6869.0922 86.5887 -67555.6148 -606.9389 0.0000 0.0000 22066.3896 -26938.4082 311.8313 -49004.7977 -26761.7671 311.3439 207.1230 238.1781 311574.8076 -15.4458 -15.8038 PRESSURE: 46462500 -28.865 -45.7825 -399.646 -45.7825 102.156 338.753 -399.646 338.753 -496.024 GPRESSURE: 46462500 -114.419 63.7521 -433.822 -139.777 215.586 464.416 -525.896 95.2218 -519.75 PRESSAVG: 46462500 10.3082 61.7195 46.265 61.7195 -6.13576 20.677 46.265 20.677 -7.17296 GPRESSAVG: 46462500 10.297 62.195 47.7389 59.6358 -5.74791 20.284 46.4159 21.6581 -8.36435 TIMING: 46462500 CPU: 47461.8, 0.00895473/step Wall: 47461.8, 0.00895473/step, 8.79927 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46462500 1889.9610 10349.3021 6856.9398 96.1227 -67702.8365 -521.2724 0.0000 0.0000 21879.5422 -27152.2412 309.1909 -49031.7834 -26984.4805 310.1122 -140.9112 -139.5275 310739.7135 -1.0002 -1.2717 LDB: ============= START OF LOAD BALANCING ============== 47467.4 LDB: ============== END OF LOAD BALANCING =============== 47467.4 LDB: =============== DONE WITH MIGRATION ================ 47467.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47467.7 LDB: Largest compute 136 load 0.038587 is 12.8% of average load 0.301608 LDB: Average compute 0.011377 is 3.8% of average load 0.301608 LDB: TIME 47467.7 LOAD: AVG 0.301608 MAX 0.324216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47467.7 LOAD: AVG 0.301608 MAX 0.324216 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47467.7 LOAD: AVG 0.301608 MAX 0.319193 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47467.7 LDB: =============== DONE WITH MIGRATION ================ 47467.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46463000 358.192 -160.021 12.6976 -160.021 694.895 -312.127 12.6976 -312.127 -347.499 GPRESSURE: 46463000 316.403 -104.234 22.6452 -60.7669 659.696 -325.567 201.927 -306.085 -221.558 PRESSAVG: 46463000 -1.57432 36.1576 67.4451 36.1576 -14.3485 -36.6541 67.4451 -36.6541 5.02606 GPRESSAVG: 46463000 -1.45036 37.6363 66.272 34.0932 -14.8252 -35.7192 69.0449 -37.6824 6.16409 TIMING: 46463000 CPU: 47466.3, 0.00903172/step Wall: 47466.3, 0.00903172/step, 8.87366 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46463000 1902.6813 10292.3800 6868.3805 92.5549 -67784.4599 -614.3784 0.0000 0.0000 22192.2728 -27050.5687 313.6102 -49242.8415 -26875.7461 310.6946 235.1959 251.5136 309621.1519 -3.6323 -3.3705 PRESSURE: 46463500 -441.929 -96.1073 -261.667 -96.1073 -359.801 79.6501 -261.667 79.6501 65.3771 GPRESSURE: 46463500 -342.606 25.3922 -261.472 -116.412 -309.999 -60.7866 -187.087 1.23014 54.6635 PRESSAVG: 46463500 -66.3602 23.9002 -1.36282 23.9002 40.6031 13.721 -1.36282 13.721 3.52722 GPRESSAVG: 46463500 -63.6564 23.8155 0.178551 24.2006 41.8747 12.4768 -4.91094 15.5848 3.23596 TIMING: 46463500 CPU: 47470.8, 0.00889668/step Wall: 47470.8, 0.00889668/step, 8.73975 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46463500 1889.5945 10472.9550 6946.5736 81.2239 -67544.7109 -707.3567 0.0000 0.0000 22071.8551 -26789.8656 311.9085 -48861.7207 -26623.4782 311.9590 -245.4509 -199.3138 310966.4087 -7.4099 -6.1819 PRESSURE: 46464000 -426.43 -160.653 -215.292 -160.653 -253.98 -388.863 -215.292 -388.863 -474.561 GPRESSURE: 46464000 -316.422 -26.626 -220.952 -282.927 -245.35 -436.364 -248.509 -328.406 -553.46 PRESSAVG: 46464000 12.0043 41.9868 32.1352 41.9868 6.89175 -14.5594 32.1352 -14.5594 21.4727 GPRESSAVG: 46464000 10.6 42.2826 31.4594 42.2759 5.805 -15.4109 31.0063 -15.2037 21.4632 TIMING: 46464000 CPU: 47475.2, 0.00889229/step Wall: 47475.2, 0.00889229/step, 8.73421 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46464000 1857.4790 10563.0945 6860.5827 80.5526 -67449.1329 -732.8103 0.0000 0.0000 21974.5384 -26845.6960 310.5333 -48820.2343 -26683.3119 312.1673 -384.9904 -371.7439 311810.4981 13.4562 12.6228 PRESSURE: 46464500 183.899 222.896 -6.99772 222.896 -539.109 283.114 -6.99772 283.114 -24.7027 GPRESSURE: 46464500 187.099 295.404 23.0828 86.8636 -514.091 397.917 -12.465 132.345 20.3124 PRESSAVG: 46464500 -11.2359 21.3097 -36.4018 21.3097 11.0266 -0.903486 -36.4018 -0.903486 -1.87037 GPRESSAVG: 46464500 -11.1186 20.3507 -38.098 22.9237 11.3845 2.44701 -35.4835 -1.88246 -1.36572 TIMING: 46464500 CPU: 47479.7, 0.00893822/step Wall: 47479.7, 0.00893822/step, 8.77808 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46464500 1876.0627 10442.8778 6886.7305 75.0239 -67494.0100 -726.5688 0.0000 0.0000 22131.1046 -26808.7794 312.7458 -48939.8839 -26639.4416 312.2475 -126.6376 -102.2265 310682.0411 -0.6932 -0.3666 LDB: ============= START OF LOAD BALANCING ============== 47481.6 LDB: ============== END OF LOAD BALANCING =============== 47481.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47481.6 LDB: ============= START OF LOAD BALANCING ============== 47482 LDB: Largest compute 280 load 0.039904 is 13.2% of average load 0.301307 LDB: Average compute 0.011407 is 3.8% of average load 0.301307 LDB: TIME 47482 LOAD: AVG 0.301307 MAX 0.322045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47482 LOAD: AVG 0.301307 MAX 0.322045 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47482 LOAD: AVG 0.301307 MAX 0.316455 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47482 LDB: =============== DONE WITH MIGRATION ================ 47482 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46465000 WRITING COORDINATES TO RESTART FILE AT STEP 46465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46465000 -557.229 212.277 -64.4899 212.277 -576.038 -97.9001 -64.4899 -97.9001 -603.475 GPRESSURE: 46465000 -534.566 282.82 28.0673 226.149 -571.031 -30.878 -42.9481 -135.264 -600.817 PRESSAVG: 46465000 23.3804 -0.542145 4.46577 -0.542145 -66.1834 19.7673 4.46577 19.7673 -25.6207 GPRESSAVG: 46465000 22.3674 -2.44097 6.23121 -1.31447 -66.403 18.3978 7.09583 22.3385 -25.6792 TIMING: 46465000 CPU: 47484.2, 0.00896766/step Wall: 47484.2, 0.00896766/step, 8.80575 hours remaining, 3762.855469 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: 46465000 1884.4585 10373.9401 6847.8328 88.4593 -67233.3459 -1046.5661 0.0000 0.0000 22096.0688 -26989.1525 312.2507 -49085.2213 -26804.4694 312.6206 -578.9140 -568.8047 311197.4118 -22.8079 -23.2382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46465000 WRITING VELOCITIES TO RESTART FILE AT STEP 46465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46465500 -302.762 -159.712 200.743 -159.712 -176.122 116.424 200.743 116.424 -306.696 GPRESSURE: 46465500 -314.618 -115.942 270.823 -196.527 -168.413 -128.274 123.9 167.736 -196.524 PRESSAVG: 46465500 -71.6639 -8.56722 -24.4717 -8.56722 35.5121 -12.5304 -24.4717 -12.5304 38.7126 GPRESSAVG: 46465500 -71.1335 -8.9371 -23.384 -7.14116 34.7968 -9.56733 -27.3062 -12.0788 39.5013 TIMING: 46465500 CPU: 47488.6, 0.00888518/step Wall: 47488.6, 0.00888518/step, 8.72352 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46465500 1822.0589 10415.2482 6862.6332 86.2655 -67542.4284 -628.9194 0.0000 0.0000 21945.9278 -27039.2142 310.1290 -48985.1420 -26872.9917 310.0283 -261.8600 -226.5185 311247.0264 0.8536 1.0549 PRESSURE: 46466000 23.6095 -95.8046 457.89 -95.8046 -299.446 -120.803 457.89 -120.803 -55.538 GPRESSURE: 46466000 112.762 -68.8967 366.688 -140.581 -210.508 -185.634 454.607 -9.82276 -196.261 PRESSAVG: 46466000 -38.6909 44.4005 11.6424 44.4005 33.1465 -56.4078 11.6424 -56.4078 21.9481 GPRESSAVG: 46466000 -39.8352 42.2735 11.4104 43.4969 35.1612 -57.288 10.9708 -58.1669 21.3683 TIMING: 46466000 CPU: 47493.1, 0.00890059/step Wall: 47493.1, 0.00890059/step, 8.73741 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46466000 1905.3063 10397.9149 6837.7320 87.1987 -67740.4770 -650.0276 0.0000 0.0000 21945.5257 -27216.8269 310.1233 -49162.3526 -27058.8867 310.5025 -110.4580 -98.0023 310707.7564 5.4679 5.5648 LDB: ============= START OF LOAD BALANCING ============== 47495.9 LDB: ============== END OF LOAD BALANCING =============== 47495.9 LDB: =============== DONE WITH MIGRATION ================ 47495.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47496.3 LDB: Largest compute 2461 load 0.035861 is 11.9% of average load 0.300892 LDB: Average compute 0.011365 is 3.8% of average load 0.300892 LDB: TIME 47496.3 LOAD: AVG 0.300892 MAX 0.320647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47496.3 LOAD: AVG 0.300892 MAX 0.320647 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47496.3 LOAD: AVG 0.300892 MAX 0.318523 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47496.3 LDB: =============== DONE WITH MIGRATION ================ 47496.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46466500 251.053 63.7693 -76.0155 63.7693 -0.914933 -281.669 -76.0155 -281.669 -199.626 GPRESSURE: 46466500 202.344 236.33 -14.4057 120.623 -11.6746 -202.844 191.069 -301.959 -89.624 PRESSAVG: 46466500 -7.71617 91.2217 43.2955 91.2217 21.7492 -54.8188 43.2955 -54.8188 30.1418 GPRESSAVG: 46466500 -9.12723 91.9923 44.4367 89.5589 22.4042 -55.2342 44.7711 -53.3754 31.344 TIMING: 46466500 CPU: 47497.5, 0.00893425/step Wall: 47497.5, 0.00893425/step, 8.76922 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46466500 1832.7908 10414.1225 6842.6907 84.3750 -67713.1710 -588.4637 0.0000 0.0000 21871.1119 -27256.5438 309.0717 -49127.6556 -27089.3344 309.3466 16.8371 33.6818 311319.5371 14.7250 14.8736 PRESSURE: 46467000 -819.388 -27.7978 -32.124 -27.7978 -586.176 -2.83044 -32.124 -2.83044 -396.906 GPRESSURE: 46467000 -514.485 -65.5809 41.2874 -5.00933 -831.665 106.783 -214.822 19.1009 -404.915 PRESSAVG: 46467000 22.1204 29.1952 4.39347 29.1952 -33.023 -39.9495 4.39347 -39.9495 3.81673 GPRESSAVG: 46467000 25.3386 28.2935 5.1089 31.5535 -31.9544 -38.423 3.64897 -39.5063 2.94032 TIMING: 46467000 CPU: 47502, 0.00886247/step Wall: 47502, 0.00886247/step, 8.69753 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46467000 1852.7701 10323.4092 6878.0025 81.1297 -67414.5633 -701.3435 0.0000 0.0000 21999.8311 -26980.7642 310.8907 -48980.5952 -26806.5663 309.7758 -600.8233 -583.6884 312630.9317 -2.3619 -1.2252 PRESSURE: 46467500 -215.601 220.624 -234.865 220.624 173.638 -233.629 -234.865 -233.629 -445.172 GPRESSURE: 46467500 -199.747 114.857 -159.786 179.01 331.919 -182.117 -147.465 -62.9199 -491.214 PRESSAVG: 46467500 -9.69502 79.662 86.3922 79.662 11.9657 -69.5976 86.3922 -69.5976 20.1024 GPRESSAVG: 46467500 -8.2882 77.5182 88.2771 79.2699 10.6869 -70.3273 86.349 -68.169 18.4425 TIMING: 46467500 CPU: 47506.4, 0.00887553/step Wall: 47506.4, 0.00887553/step, 8.70911 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46467500 1889.7679 10307.2866 6942.4273 85.7136 -67485.8465 -757.9210 0.0000 0.0000 22108.1594 -26910.4127 312.4216 -49018.5721 -26729.5987 310.9992 -162.3784 -119.6807 312410.9011 7.4577 6.9470 LDB: ============= START OF LOAD BALANCING ============== 47510.1 LDB: ============== END OF LOAD BALANCING =============== 47510.1 LDB: =============== DONE WITH MIGRATION ================ 47510.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47510.5 LDB: Largest compute 280 load 0.036405 is 12.1% of average load 0.300040 LDB: Average compute 0.011337 is 3.8% of average load 0.300040 LDB: TIME 47510.5 LOAD: AVG 0.30004 MAX 0.324419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47510.5 LOAD: AVG 0.30004 MAX 0.324419 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47510.5 LOAD: AVG 0.30004 MAX 0.317993 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47510.5 LDB: =============== DONE WITH MIGRATION ================ 47510.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46468000 -409.694 -249.685 179.827 -249.685 -463.308 143.387 179.827 143.387 240.802 GPRESSURE: 46468000 -416.101 -322.919 309.265 -20.7119 -262.484 96.1111 150.901 125.754 53.5853 PRESSAVG: 46468000 -10.763 47.3131 -32.6694 47.3131 -29.131 23.2735 -32.6694 23.2735 -4.06559 GPRESSAVG: 46468000 -11.0211 50.852 -33.0247 47.1712 -26.3557 25.3387 -32.7541 24.0122 -4.38101 TIMING: 46468000 CPU: 47510.8, 0.0088897/step Wall: 47510.8, 0.0088897/step, 8.72178 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46468000 1853.3576 10434.4059 6881.8311 85.2033 -67294.2814 -761.3602 0.0000 0.0000 21926.1475 -26874.6962 309.8495 -48800.8436 -26702.1256 311.6841 -210.7335 -208.3335 311931.6770 -14.6532 -13.9193 PRESSURE: 46468500 702.287 -175.467 -256.522 -175.467 303.686 -2.52131 -256.522 -2.52131 428.555 GPRESSURE: 46468500 808.783 -82.8394 -203.808 -157.609 177.229 -42.7326 -263.457 58.2548 480.141 PRESSAVG: 46468500 19.3866 28.167 36.4041 28.167 21.4983 -1.55129 36.4041 -1.55129 -7.86209 GPRESSAVG: 46468500 19.9692 27.1666 38.5954 27.7289 19.6328 -0.458577 35.7113 -1.11904 -5.25898 TIMING: 46468500 CPU: 47515.3, 0.00890192/step Wall: 47515.3, 0.00890192/step, 8.73253 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46468500 1863.3596 10265.9735 6845.2726 89.3330 -67771.8110 -486.2735 0.0000 0.0000 22057.0855 -27137.0603 311.6998 -49194.1458 -26960.7920 310.7609 478.1761 488.7177 312053.8664 11.0076 11.4477 PRESSURE: 46469000 693.592 234.872 -308.514 234.872 -184.198 -121.656 -308.514 -121.656 1101.98 GPRESSURE: 46469000 678.369 312.76 -191.235 -3.67461 -132.52 39.5256 -387.327 -235.891 1031.6 PRESSAVG: 46469000 24.4023 7.75101 57.8901 7.75101 25.1985 9.30692 57.8901 9.30692 27.4505 GPRESSAVG: 46469000 24.8935 9.03388 56.4175 6.53472 27.3362 8.10083 59.0622 11.3097 25.7384 TIMING: 46469000 CPU: 47519.7, 0.00888831/step Wall: 47519.7, 0.00888831/step, 8.71795 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46469000 1813.7125 10283.4485 6906.7403 85.3007 -67727.3009 -530.6327 0.0000 0.0000 21851.2871 -27317.4445 308.7916 -49168.7316 -27148.7607 309.3183 537.1251 525.8160 311390.2333 25.6838 25.9894 LDB: ============= START OF LOAD BALANCING ============== 47524.4 LDB: ============== END OF LOAD BALANCING =============== 47524.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47524.4 LDB: ============= START OF LOAD BALANCING ============== 47524.7 LDB: Largest compute 280 load 0.040447 is 13.4% of average load 0.302051 LDB: Average compute 0.011381 is 3.8% of average load 0.302051 LDB: TIME 47524.7 LOAD: AVG 0.302051 MAX 0.327038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47524.7 LOAD: AVG 0.302051 MAX 0.327038 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47524.7 LOAD: AVG 0.302051 MAX 0.320074 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47524.7 LDB: =============== DONE WITH MIGRATION ================ 47524.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46469500 -368.936 -57.9602 -184.099 -57.9602 -4.19319 322.826 -184.099 322.826 -262.6 GPRESSURE: 46469500 -224.283 -31.7147 -143.444 -6.76227 -174.909 134.742 0.346353 269.846 -172.003 PRESSAVG: 46469500 -33.8504 -7.93944 -36.4288 -7.93944 37.6958 -4.9236 -36.4288 -4.9236 10.6046 GPRESSAVG: 46469500 -35.8626 -7.14417 -36.3449 -7.72141 37.6756 -3.172 -37.5837 -6.8457 12.5739 TIMING: 46469500 CPU: 47524.2, 0.00895328/step Wall: 47524.2, 0.00895328/step, 8.78043 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46469500 1877.6029 10413.5398 6864.5483 82.1445 -67850.8530 -578.1130 0.0000 0.0000 21795.0453 -27396.0853 307.9968 -49191.1306 -27232.2062 309.9761 -211.9097 -190.3981 311265.0524 4.8167 4.7956 WRITING COORDINATES TO DCD FILE AT STEP 46470000 WRITING COORDINATES TO RESTART FILE AT STEP 46470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46470000 272.581 -70.5682 3.70531 -70.5682 -410.071 299.837 3.70531 299.837 -453.724 GPRESSURE: 46470000 8.80768 54.4216 140.991 22.5997 -174.354 278.581 -111.274 378.946 -414.866 PRESSAVG: 46470000 30.078 28.6378 -19.7158 28.6378 58.006 59.722 -19.7158 59.722 -7.05882 GPRESSAVG: 46470000 29.2462 28.3745 -21.1912 29.7383 59.4 62.0162 -19.2812 61.5891 -7.30888 TIMING: 46470000 CPU: 47528.7, 0.00899282/step Wall: 47528.7, 0.00899282/step, 8.81796 hours remaining, 3762.855469 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: 46470000 1883.7725 10343.1063 6916.8726 86.9958 -67611.6474 -742.6940 0.0000 0.0000 22122.4226 -27001.1716 312.6231 -49123.5942 -26828.9862 310.1486 -197.0714 -193.4708 310390.6952 27.0084 27.1124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46470000 PRESSURE: 46470500 -41.2994 -43.8408 -159.932 -43.8408 269.338 107.567 -159.932 107.567 502.444 GPRESSURE: 46470500 63.6544 57.536 -248.09 -106.699 116.241 197.139 -298.329 -93.9705 549.158 PRESSAVG: 46470500 -98.4232 -26.8162 43.5137 -26.8162 33.2974 -27.5631 43.5137 -27.5631 3.82972 GPRESSAVG: 46470500 -98.5306 -25.905 44.4193 -28.3048 32.3614 -27.6073 44.5989 -28.497 3.96943 TIMING: 46470500 CPU: 47533.2, 0.00896554/step Wall: 47533.2, 0.00896554/step, 8.78996 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46470500 1879.3644 10440.2493 6954.7179 79.6899 -67574.4511 -624.3022 0.0000 0.0000 21758.4727 -27086.2591 307.4800 -48844.7318 -26915.8965 310.5177 243.4944 243.0178 310895.3476 -20.4320 -20.7333 LDB: ============= START OF LOAD BALANCING ============== 47538.7 LDB: ============== END OF LOAD BALANCING =============== 47538.7 LDB: =============== DONE WITH MIGRATION ================ 47538.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47539.1 LDB: Largest compute 2500 load 0.036879 is 12.2% of average load 0.301752 LDB: Average compute 0.011394 is 3.8% of average load 0.301752 LDB: TIME 47539.1 LOAD: AVG 0.301752 MAX 0.324573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47539.1 LOAD: AVG 0.301752 MAX 0.324573 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47539.1 LOAD: AVG 0.301752 MAX 0.319804 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47539.1 LDB: =============== DONE WITH MIGRATION ================ 47539.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46471000 -57.1731 170.601 53.201 170.601 31.5693 -131.405 53.201 -131.405 -236.926 GPRESSURE: 46471000 -150.197 19.8433 108.969 113.785 85.0778 -129.326 -14.59 -442.416 -179.483 PRESSAVG: 46471000 -60.9884 -15.7917 -28.1304 -15.7917 38.1333 26.0799 -28.1304 26.0799 0.427304 GPRESSAVG: 46471000 -60.6691 -17.4509 -29.3331 -13.9781 38.5957 26.4788 -27.1179 25.5071 0.850155 TIMING: 46471000 CPU: 47537.7, 0.00900629/step Wall: 47537.7, 0.00900629/step, 8.82867 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46471000 1866.3692 10434.4508 6875.7853 75.6872 -67607.1968 -739.4947 0.0000 0.0000 21788.9000 -27305.4991 307.9099 -49094.3990 -27140.2693 310.3137 -87.5098 -81.5341 310205.7792 -7.4759 -7.0744 PRESSURE: 46471500 -253.147 -5.90388 -102.54 -5.90388 -359.752 -210.437 -102.54 -210.437 -31.3684 GPRESSURE: 46471500 -379.012 -118.123 -106.228 -42.5429 -73.5633 -265.54 45.6884 19.3999 -157.084 PRESSAVG: 46471500 5.28192 3.81032 -37.782 3.81032 20.9245 25.819 -37.782 25.819 8.1505 GPRESSAVG: 46471500 6.91961 3.29631 -38.0853 4.75838 20.2718 27.164 -37.9272 28.5452 7.45322 TIMING: 46471500 CPU: 47542.2, 0.00898628/step Wall: 47542.2, 0.00898628/step, 8.8078 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46471500 1904.1482 10388.4167 6956.1860 81.4380 -67894.9593 -667.2307 0.0000 0.0000 21983.6020 -27248.3992 310.6614 -49232.0012 -27070.3760 309.7309 -214.7559 -203.2198 311224.2163 11.4523 11.5482 PRESSURE: 46472000 214.192 62.3494 47.6331 62.3494 197.703 -60.7078 47.6331 -60.7078 326.776 GPRESSURE: 46472000 193.501 -15.8813 24.2664 85.8655 147.199 -108.011 110.941 -48.6447 462.872 PRESSAVG: 46472000 32.8177 -26.2608 23.3725 -26.2608 47.1852 96.1265 23.3725 96.1265 13.7781 GPRESSAVG: 46472000 31.7658 -26.9092 22.4599 -26.7775 47.0622 97.0137 25.3868 95.2999 14.2028 TIMING: 46472000 CPU: 47546.7, 0.0090461/step Wall: 47546.7, 0.0090461/step, 8.86518 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46472000 1834.2837 10465.9714 6874.9898 81.3015 -67907.6275 -546.5919 0.0000 0.0000 22070.9138 -27126.7593 311.8952 -49197.6731 -26952.8022 310.7067 246.2239 267.8575 311286.5954 31.2603 31.0103 PRESSURE: 46472500 691.678 -129.651 96.5655 -129.651 591.224 59.359 96.5655 59.359 28.4884 GPRESSURE: 46472500 807.891 -77.3441 46.8609 -143.675 499.235 -9.15174 41.955 9.47805 -56.9067 PRESSAVG: 46472500 14.8006 99.8038 -22.7611 99.8038 -6.40511 28.748 -22.7611 28.748 -0.308108 GPRESSAVG: 46472500 13.0434 99.9311 -23.7536 101.342 -6.37404 31.271 -21.5822 29.6079 -2.03434 TIMING: 46472500 CPU: 47551.2, 0.00903853/step Wall: 47551.2, 0.00903853/step, 8.85651 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46472500 1844.2516 10371.8199 6946.3276 94.3682 -68034.4566 -530.6500 0.0000 0.0000 22113.1164 -27195.2229 312.4916 -49308.3393 -27016.2660 310.5618 437.1300 416.7395 310896.0654 2.6958 1.5450 LDB: ============= START OF LOAD BALANCING ============== 47553.2 LDB: ============== END OF LOAD BALANCING =============== 47553.2 LDB: =============== DONE WITH MIGRATION ================ 47553.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47553.5 LDB: Largest compute 2536 load 0.037790 is 12.6% of average load 0.299791 LDB: Average compute 0.011391 is 3.8% of average load 0.299791 LDB: TIME 47553.5 LOAD: AVG 0.299791 MAX 0.324296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47553.6 LOAD: AVG 0.299791 MAX 0.324296 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47553.6 LOAD: AVG 0.299791 MAX 0.317625 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47553.6 LDB: =============== DONE WITH MIGRATION ================ 47553.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46473000 383.563 -148.301 -125.74 -148.301 518.753 -126.037 -125.74 -126.037 -521.855 GPRESSURE: 46473000 336.536 -158.785 20.678 -41.7023 649.702 -134.857 -164.18 -98.3213 -550.679 PRESSAVG: 46473000 -33.0232 35.1005 -70.8411 35.1005 51.7346 49.6678 -70.8411 49.6678 -15.1006 GPRESSAVG: 46473000 -35.5033 35.6603 -70.7345 35.4823 51.9729 49.42 -70.3483 48.3413 -15.4161 TIMING: 46473000 CPU: 47555.7, 0.00898771/step Wall: 47555.7, 0.00898771/step, 8.80546 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46473000 1856.7252 10451.3160 6922.9397 82.6151 -67709.6215 -716.1935 0.0000 0.0000 22158.4905 -26953.7286 313.1328 -49112.2191 -26791.8359 311.1329 126.8204 145.1860 311459.0372 1.2036 0.3512 PRESSURE: 46473500 714.239 163.235 -141.931 163.235 550.796 -75.4317 -141.931 -75.4317 769.491 GPRESSURE: 46473500 738.422 181.885 -165.904 136.73 629.608 -10.2653 -164.306 65.3008 747.216 PRESSAVG: 46473500 -33.9859 32.6905 25.8308 32.6905 11.992 -4.26337 25.8308 -4.26337 -27.7061 GPRESSAVG: 46473500 -31.1285 33.4731 26.3685 32.3319 11.2136 -4.44162 26.9353 -4.61855 -26.7536 TIMING: 46473500 CPU: 47560.2, 0.00892226/step Wall: 47560.2, 0.00892226/step, 8.7401 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46473500 1809.6780 10360.0341 6902.4670 94.2608 -67409.1029 -682.0828 0.0000 0.0000 22002.5956 -26922.1503 310.9298 -48924.7458 -26746.9110 311.6684 678.1755 705.0820 310895.3539 -16.5667 -15.5561 PRESSURE: 46474000 122.17 -169.479 -246.343 -169.479 -98.5698 -58.3294 -246.343 -58.3294 -435.006 GPRESSURE: 46474000 142.932 -34.0236 -298.125 -283.33 -76.7309 -161.392 -299.19 -322.527 -408.93 PRESSAVG: 46474000 -57.3406 33.0153 13.1313 33.0153 10.8195 73.7361 13.1313 73.7361 -15.4233 GPRESSAVG: 46474000 -59.1381 33.5962 13.9961 33.3838 10.0876 74.1341 11.9378 72.2642 -14.0977 TIMING: 46474000 CPU: 47564.6, 0.00890865/step Wall: 47564.6, 0.00890865/step, 8.72553 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46474000 1842.6469 10266.1070 6868.2778 86.8740 -67732.8254 -507.3623 0.0000 0.0000 21747.3681 -27428.9139 307.3230 -49176.2820 -27256.5275 310.0086 -137.1354 -114.2427 312059.0903 -20.6481 -21.0494 LDB: ============= START OF LOAD BALANCING ============== 47567.5 LDB: ============== END OF LOAD BALANCING =============== 47567.5 LDB: =============== DONE WITH MIGRATION ================ 47567.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47567.8 LDB: Largest compute 280 load 0.038893 is 12.9% of average load 0.301067 LDB: Average compute 0.011358 is 3.8% of average load 0.301067 LDB: TIME 47567.8 LOAD: AVG 0.301067 MAX 0.327405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47567.8 LOAD: AVG 0.301067 MAX 0.327405 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47567.8 LOAD: AVG 0.301067 MAX 0.318783 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47567.8 LDB: =============== DONE WITH MIGRATION ================ 47567.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46474500 48.4329 4.66279 22.757 4.66279 -134.329 -244.104 22.757 -244.104 -26.9923 GPRESSURE: 46474500 69.6392 -117.213 15.0571 -130.701 -23.0707 -260.924 -44.5705 -197.639 -112.242 PRESSAVG: 46474500 -20.2763 -3.82845 31.5927 -3.82845 40.4893 -8.12882 31.5927 -8.12882 -13.9266 GPRESSAVG: 46474500 -19.5233 -3.5872 31.1081 -4.21529 43.786 -7.04413 31.3713 -9.049 -15.8778 TIMING: 46474500 CPU: 47569.1, 0.00888839/step Wall: 47569.1, 0.00888839/step, 8.70445 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46474500 1904.1537 10305.8867 6890.2792 84.6568 -67608.0839 -789.9475 0.0000 0.0000 21945.7112 -27267.3439 310.1259 -49213.0551 -27095.5357 309.9670 -37.6293 -21.8910 310780.3335 2.0955 2.7950 WRITING COORDINATES TO DCD FILE AT STEP 46475000 WRITING COORDINATES TO RESTART FILE AT STEP 46475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46475000 -560.657 -264.342 -105.223 -264.342 -470.285 317.945 -105.223 317.945 -413.072 GPRESSURE: 46475000 -617.706 -267.569 59.0258 -140.985 -393.291 462.642 -47.3455 353.908 -372.511 PRESSAVG: 46475000 22.1375 -12.3683 18.9522 -12.3683 31.4332 54.8453 18.9522 54.8453 7.39982 GPRESSAVG: 46475000 20.0674 -13.6554 21.603 -12.5961 29.2515 54.1474 19.5343 55.1673 7.66955 TIMING: 46475000 CPU: 47573.5, 0.0088729/step Wall: 47573.5, 0.0088729/step, 8.68805 hours remaining, 3762.855469 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: 46475000 1884.4049 10380.0639 6814.2570 87.6378 -67694.6539 -817.3515 0.0000 0.0000 21872.2249 -27473.4168 309.0875 -49345.6417 -27303.5971 308.9568 -481.3379 -461.1695 310637.3453 20.3235 18.9962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46475000 PRESSURE: 46475500 -296.25 208.755 297.369 208.755 -44.2487 98.3237 297.369 98.3237 59.8865 GPRESSURE: 46475500 -189.889 268.375 371.494 57.4608 -152.665 105.592 324.82 227.553 66.411 PRESSAVG: 46475500 -25.9844 -23.3554 16.3034 -23.3554 64.2966 10.2258 16.3034 10.2258 -20.6351 GPRESSAVG: 46475500 -28.2644 -25.1064 15.3969 -25.2451 64.6819 10.4461 16.8113 9.36614 -18.128 TIMING: 46475500 CPU: 47578, 0.00885957/step Wall: 47578, 0.00885957/step, 8.67377 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46475500 1855.1200 10296.2522 6889.5141 87.9062 -67952.5344 -699.2770 0.0000 0.0000 21977.5331 -27545.4859 310.5756 -49523.0190 -27361.8881 308.3887 -93.5372 -92.0477 310701.4305 5.8924 6.0965 LDB: ============= START OF LOAD BALANCING ============== 47581.7 LDB: ============== END OF LOAD BALANCING =============== 47581.7 LDB: =============== DONE WITH MIGRATION ================ 47581.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47582 LDB: Largest compute 2540 load 0.036310 is 12.0% of average load 0.301577 LDB: Average compute 0.011354 is 3.8% of average load 0.301577 LDB: TIME 47582 LOAD: AVG 0.301577 MAX 0.321892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47582 LOAD: AVG 0.301577 MAX 0.321892 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47582 LOAD: AVG 0.301577 MAX 0.319625 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47582 LDB: =============== DONE WITH MIGRATION ================ 47582 Info: useSync: 1 useProxySync: 0 PRESSURE: 46476000 -526.573 31.5254 273.132 31.5254 -241.187 -271.941 273.132 -271.941 -105.682 GPRESSURE: 46476000 -595.586 270.91 296.268 45.2498 -157.779 -135.439 73.281 -231.396 -72.3861 PRESSAVG: 46476000 -78.0474 -24.4668 -2.6156 -24.4668 39.5911 16.0486 -2.6156 16.0486 -27.2262 GPRESSAVG: 46476000 -80.2634 -21.4207 -3.94652 -25.1443 40.6451 16.5903 -1.52055 16.7426 -27.1548 TIMING: 46476000 CPU: 47582.4, 0.00892319/step Wall: 47582.4, 0.00892319/step, 8.73481 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46476000 1918.7863 10393.9638 6913.5079 84.7915 -67611.6266 -660.2090 0.0000 0.0000 21749.3822 -27211.4040 307.3515 -48960.7861 -27038.9347 308.9300 -291.1474 -275.2501 310818.2947 -21.8942 -22.2577 PRESSURE: 46476500 -392.87 157.4 44.2159 157.4 -226.845 -156.035 44.2159 -156.035 171.957 GPRESSURE: 46476500 -397.293 97.1976 78.7679 -35.6527 -234.062 68.2573 278.204 -64.6106 171.299 PRESSAVG: 46476500 -24.2496 11.116 -10.2171 11.116 111.067 36.8584 -10.2171 36.8584 18.7746 GPRESSAVG: 46476500 -24.1024 9.64206 -8.47202 11.1842 111.146 35.6139 -11.3075 38.793 17.5871 TIMING: 46476500 CPU: 47586.9, 0.00894803/step Wall: 47586.9, 0.00894803/step, 8.75789 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46476500 1894.0157 10221.5265 6915.4654 83.7056 -67794.2167 -710.4450 0.0000 0.0000 22126.3337 -27263.6149 312.6784 -49389.9486 -27087.0214 310.3688 -149.2526 -153.3519 311682.3939 35.1974 34.8770 PRESSURE: 46477000 352.457 -29.7643 175.459 -29.7643 -32.3221 -162.532 175.459 -162.532 -311.935 GPRESSURE: 46477000 204.233 -86.6749 171.4 34.9533 74.4354 -84.2098 366.305 -207.327 -235.445 PRESSAVG: 46477000 -83.1952 51.0415 14.2522 51.0415 61.3925 37.8033 14.2522 37.8033 -2.41906 GPRESSAVG: 46477000 -81.4426 50.0697 14.8778 51.6336 60.2273 39.2177 15.6118 38.6863 -0.479631 TIMING: 46477000 CPU: 47591.4, 0.00893417/step Wall: 47591.4, 0.00893417/step, 8.74308 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46477000 1850.9010 10255.1426 6911.6349 82.9220 -67780.1361 -649.7780 0.0000 0.0000 22049.9901 -27279.3235 311.5995 -49329.3137 -27110.2300 310.2941 2.7335 14.4078 310221.3741 -8.0739 -7.2316 LDB: ============= START OF LOAD BALANCING ============== 47596 LDB: ============== END OF LOAD BALANCING =============== 47596 LDB: =============== DONE WITH MIGRATION ================ 47596 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47596.3 LDB: Largest compute 111 load 0.039049 is 13.0% of average load 0.300102 LDB: Average compute 0.011370 is 3.8% of average load 0.300102 LDB: TIME 47596.4 LOAD: AVG 0.300102 MAX 0.325886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47596.4 LOAD: AVG 0.300102 MAX 0.325886 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47596.4 LOAD: AVG 0.300102 MAX 0.317841 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47596.4 LDB: =============== DONE WITH MIGRATION ================ 47596.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46477500 -185.903 -74.5503 19.4969 -74.5503 -276.5 46.457 19.4969 46.457 -186.389 GPRESSURE: 46477500 -211.416 -123.316 -117.515 -226.364 -180.061 -60.5308 115.587 209.165 -262.864 PRESSAVG: 46477500 -20.3308 50.0835 65.3837 50.0835 47.8653 -2.51651 65.3837 -2.51651 -15.3138 GPRESSAVG: 46477500 -19.614 50.6578 64.4565 50.0605 49.9736 -4.06903 65.3599 -1.19795 -15.2806 TIMING: 46477500 CPU: 47595.8, 0.00897821/step Wall: 47595.8, 0.00897821/step, 8.78493 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46477500 1844.9189 10355.1661 6929.1268 83.7432 -67749.0551 -751.1511 0.0000 0.0000 21841.9482 -27445.3030 308.6596 -49287.2511 -27269.5909 308.6315 -216.2638 -218.1136 310531.8836 4.0736 5.0263 PRESSURE: 46478000 595.531 -6.43208 79.6784 -6.43208 -227.602 -2.61376 79.6784 -2.61376 424.454 GPRESSURE: 46478000 639.161 -78.1237 183.975 66.1685 -217.663 107.681 11.2771 57.1907 346.345 PRESSAVG: 46478000 1.24398 70.2677 116.774 70.2677 -44.1662 10.9425 116.774 10.9425 15.7159 GPRESSAVG: 46478000 2.40662 71.5413 116.408 71.3625 -42.0443 12.1346 117.35 13.705 14.2044 TIMING: 46478000 CPU: 47600.3, 0.00898546/step Wall: 47600.3, 0.00898546/step, 8.79077 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46478000 1815.1795 10434.8209 6882.2453 83.5876 -67844.9594 -664.4479 0.0000 0.0000 22009.4908 -27284.0831 311.0272 -49293.5739 -27126.2564 310.6986 264.1277 255.9476 311049.5296 -9.0688 -8.4778 PRESSURE: 46478500 323.684 -225.672 -61.9093 -225.672 483.081 -35.8709 -61.9093 -35.8709 -173.317 GPRESSURE: 46478500 276.123 -210.809 120.325 -294.424 533.413 -195.469 -194.852 -24.1184 -88.7874 PRESSAVG: 46478500 35.0372 82.3043 55.8451 82.3043 17.5075 -23.902 55.8451 -23.902 2.16739 GPRESSAVG: 46478500 33.7163 82.3537 54.8062 83.8888 17.3644 -25.4504 55.7739 -26.1861 3.56763 TIMING: 46478500 CPU: 47604.8, 0.00895728/step Wall: 47604.8, 0.00895728/step, 8.76196 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46478500 1862.2376 10230.0415 6849.1209 94.0879 -67731.6572 -683.6155 0.0000 0.0000 21981.0875 -27398.6974 310.6258 -49379.7848 -27215.2421 309.1719 211.1495 240.2495 310442.9363 18.2373 18.2161 LDB: ============= START OF LOAD BALANCING ============== 47610.3 LDB: ============== END OF LOAD BALANCING =============== 47610.3 LDB: =============== DONE WITH MIGRATION ================ 47610.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47610.7 LDB: Largest compute 111 load 0.038018 is 12.6% of average load 0.302207 LDB: Average compute 0.011364 is 3.8% of average load 0.302207 LDB: TIME 47610.7 LOAD: AVG 0.302207 MAX 0.320427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47610.7 LOAD: AVG 0.302207 MAX 0.320427 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47610.7 LOAD: AVG 0.302207 MAX 0.3199 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47610.7 LDB: =============== DONE WITH MIGRATION ================ 47610.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46479000 -777.187 226.997 -52.4716 226.997 -696.027 247.809 -52.4716 247.809 -581.387 GPRESSURE: 46479000 -773.277 289.016 114.772 94.6864 -617.128 318.695 126.021 362.969 -688.865 PRESSAVG: 46479000 -61.7503 60.3104 66.4842 60.3104 77.5512 22.3767 66.4842 22.3767 -17.3602 GPRESSAVG: 46479000 -62.4695 59.2281 65.6806 59.7084 79.036 23.855 68.6129 25.3625 -19.3713 TIMING: 46479000 CPU: 47609.3, 0.00892683/step Wall: 47609.3, 0.00892683/step, 8.73093 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46479000 1906.2936 10225.6885 6895.9026 82.2315 -67481.0952 -792.9057 0.0000 0.0000 21796.2328 -27367.6520 308.0136 -49163.8847 -27192.4895 309.4234 -684.8673 -693.0902 312317.3583 -0.5198 -0.9350 PRESSURE: 46479500 -31.1991 -35.4443 -383.755 -35.4443 154.633 124.967 -383.755 124.967 776.215 GPRESSURE: 46479500 -220.655 -46.204 -249.097 -67.1653 365.298 23.6862 -280.875 33.0809 749.996 PRESSAVG: 46479500 -33.2424 72.8091 26.6556 72.8091 43.9218 23.6051 26.6556 23.6051 -1.97546 GPRESSAVG: 46479500 -33.0913 70.948 25.4116 71.9204 42.8162 24.9868 25.6834 22.9734 -2.68132 TIMING: 46479500 CPU: 47613.7, 0.00890865/step Wall: 47613.7, 0.00890865/step, 8.71192 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46479500 1834.5673 10373.9498 6845.7253 94.8778 -67725.0811 -632.6975 0.0000 0.0000 21836.5253 -27372.1329 308.5830 -49208.6582 -27206.6398 308.8166 299.8829 298.2132 310209.6119 2.9013 2.3479 WRITING COORDINATES TO DCD FILE AT STEP 46480000 WRITING COORDINATES TO RESTART FILE AT STEP 46480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46480000 -124.112 158.554 40.8155 158.554 -368.133 -262.302 40.8155 -262.302 -237.985 GPRESSURE: 46480000 -94.4046 79.9078 78.6009 -62.9874 -303.547 -70.5466 111.826 -301.886 -236.691 PRESSAVG: 46480000 -34.7702 -8.72193 -15.5816 -8.72193 95.8271 8.72942 -15.5816 8.72942 35.9456 GPRESSAVG: 46480000 -35.238 -9.11801 -14.1156 -6.25111 96.0925 10.0995 -17.2648 8.56134 36.003 TIMING: 46480000 CPU: 47618.2, 0.00895413/step Wall: 47618.2, 0.00895413/step, 8.75515 hours remaining, 3762.855469 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: 46480000 1849.0064 10283.1698 6872.9933 75.1309 -67581.5968 -624.0931 0.0000 0.0000 21685.8079 -27439.5815 306.4531 -49125.3895 -27272.6122 309.2378 -243.4099 -211.5474 311509.4131 32.3342 32.2859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46480000 PRESSURE: 46480500 282.72 -239.652 -48.5237 -239.652 50.4631 -74.7167 -48.5237 -74.7167 117.691 GPRESSURE: 46480500 224.86 -280.298 -42.5941 -126.864 273.406 -41.6204 27.9808 -100.157 -11.7063 PRESSAVG: 46480500 1.38224 50.4787 0.383794 50.4787 -41.427 29.8375 0.383794 29.8375 17.8972 GPRESSAVG: 46480500 2.6733 49.4698 3.23422 52.1393 -42.9221 29.1501 -1.43015 31.7119 16.8332 TIMING: 46480500 CPU: 47622.7, 0.00895395/step Wall: 47622.7, 0.00895395/step, 8.75373 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46480500 1818.9887 10318.8115 6890.8085 84.4623 -67730.5959 -598.2115 0.0000 0.0000 21673.8538 -27541.8826 306.2842 -49215.7364 -27372.5488 308.2518 150.2914 162.1866 311056.3174 -7.3825 -7.8052 LDB: ============= START OF LOAD BALANCING ============== 47624.6 LDB: ============== END OF LOAD BALANCING =============== 47624.6 LDB: =============== DONE WITH MIGRATION ================ 47624.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47625 LDB: Largest compute 280 load 0.039355 is 13.0% of average load 0.302707 LDB: Average compute 0.011392 is 3.8% of average load 0.302707 LDB: TIME 47625 LOAD: AVG 0.302707 MAX 0.327455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47625 LOAD: AVG 0.302707 MAX 0.327455 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47625 LOAD: AVG 0.302707 MAX 0.318809 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47625 LDB: =============== DONE WITH MIGRATION ================ 47625 Info: useSync: 1 useProxySync: 0 PRESSURE: 46481000 -221.351 61.7161 -161.536 61.7161 131.76 56.8396 -161.536 56.8396 -318.07 GPRESSURE: 46481000 -162.157 -53.9503 -186.127 104.93 158.815 70.2273 -126.749 -175.225 -268.905 PRESSAVG: 46481000 28.587 30.969 56.3789 30.969 -31.8434 0.321215 56.3789 0.321215 5.66279 GPRESSAVG: 46481000 28.0528 30.6568 56.1906 30.5067 -32.9989 0.0210683 53.5362 -2.60852 5.42804 TIMING: 46481000 CPU: 47627.2, 0.00902639/step Wall: 47627.2, 0.00902639/step, 8.8233 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46481000 1852.5901 10276.2116 6837.9244 79.4099 -67584.4774 -590.0299 0.0000 0.0000 22064.0006 -27064.3706 311.7975 -49128.3712 -26891.2770 309.2632 -135.8871 -90.7487 310612.7784 0.8021 0.1606 PRESSURE: 46481500 474.153 -160.867 -57.9899 -160.867 89.7617 -157.755 -57.9899 -157.755 118.983 GPRESSURE: 46481500 392.746 18.8156 88.7505 -186.02 120.891 -26.9085 50.6186 -131.05 238.981 PRESSAVG: 46481500 37.5381 -11.4436 46.1424 -11.4436 -48.0839 -29.5848 46.1424 -29.5848 -3.34189 GPRESSAVG: 46481500 36.4138 -11.2752 45.6797 -11.6919 -48.1616 -28.1458 45.6133 -26.8112 -1.72198 TIMING: 46481500 CPU: 47631.7, 0.00892007/step Wall: 47631.7, 0.00892007/step, 8.71813 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46481500 1792.5873 10319.8950 6877.5393 73.8427 -67498.8028 -649.3161 0.0000 0.0000 22140.2000 -26944.0546 312.8743 -49084.2546 -26761.2488 310.3546 227.6326 250.8727 310706.0715 -4.6292 -4.4899 PRESSURE: 46482000 -124.102 87.4728 -79.3244 87.4728 -220.89 -191.502 -79.3244 -191.502 244.643 GPRESSURE: 46482000 -26.0043 -34.7976 -115.566 -22.7946 -174.93 13.1169 -163.095 -81.6899 144.966 PRESSAVG: 46482000 50.9546 48.0279 45.3948 48.0279 -8.8526 45.3244 45.3948 45.3244 -25.0499 GPRESSAVG: 46482000 49.5222 49.2708 42.755 47.7354 -10.872 44.8303 46.3798 47.8687 -23.5726 TIMING: 46482000 CPU: 47636.1, 0.00896734/step Wall: 47636.1, 0.00896734/step, 8.76308 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46482000 1908.8089 10429.2267 6882.0549 87.8150 -67731.1011 -561.6488 0.0000 0.0000 21921.8946 -27062.9498 309.7894 -48984.8444 -26903.0695 312.0393 -33.4497 -18.6560 310881.0817 5.6841 5.0259 LDB: ============= START OF LOAD BALANCING ============== 47639 LDB: ============== END OF LOAD BALANCING =============== 47639 LDB: =============== DONE WITH MIGRATION ================ 47639 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47639.3 LDB: Largest compute 111 load 0.037419 is 12.4% of average load 0.301636 LDB: Average compute 0.011390 is 3.8% of average load 0.301636 LDB: TIME 47639.4 LOAD: AVG 0.301636 MAX 0.32736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47639.4 LOAD: AVG 0.301636 MAX 0.32736 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47639.4 LOAD: AVG 0.301636 MAX 0.319266 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47639.4 LDB: =============== DONE WITH MIGRATION ================ 47639.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46482500 -208.192 -66.367 81.8199 -66.367 -287.21 134.2 81.8199 134.2 321.008 GPRESSURE: 46482500 -35.0918 18.8794 116.985 29.0555 -401.511 296.419 58.526 45.3721 288.066 PRESSAVG: 46482500 44.5387 25.0341 62.6163 25.0341 -48.9806 58.6579 62.6163 58.6579 8.84645 GPRESSAVG: 46482500 44.3831 24.9957 62.9624 25.1529 -48.8911 58.4328 60.292 56.6481 7.41157 TIMING: 46482500 CPU: 47640.7, 0.00903578/step Wall: 47640.7, 0.00903578/step, 8.82871 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46482500 1852.4810 10321.1459 6906.9894 82.8038 -67432.2179 -797.8251 0.0000 0.0000 22032.6467 -27033.9762 311.3545 -49066.6229 -26852.4179 310.2234 -58.1315 -49.5124 311360.7193 1.4682 0.9679 PRESSURE: 46483000 124.479 39.3378 15.3743 39.3378 224.605 196.408 15.3743 196.408 622.538 GPRESSURE: 46483000 172.998 95.429 1.7146 -88.9973 161.42 165.138 -11.0072 300.583 616.093 PRESSAVG: 46483000 34.9014 20.2891 37.2823 20.2891 -24.595 24.9267 37.2823 24.9267 2.81197 GPRESSAVG: 46483000 32.3697 20.1914 35.4372 21.3416 -25.742 26.4721 37.8629 25.1606 4.20135 TIMING: 46483000 CPU: 47645.1, 0.00894028/step Wall: 47645.1, 0.00894028/step, 8.73415 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46483000 1813.7551 10328.4349 6839.2604 88.2978 -67647.2325 -542.2525 0.0000 0.0000 22037.6147 -27082.1220 311.4247 -49119.7367 -26910.3807 310.4767 323.8740 316.8371 311095.6730 4.3728 3.6097 PRESSURE: 46483500 -295.873 -106.972 -285.254 -106.972 191.582 -65.5946 -285.254 -65.5946 189.95 GPRESSURE: 46483500 -282.009 -144.412 -326.404 -119.961 282.376 -32.1646 -306.348 -181.762 124.682 PRESSAVG: 46483500 -0.0766614 -25.3788 34.0146 -25.3788 57.5927 16.8145 34.0146 16.8145 -8.46966 GPRESSAVG: 46483500 1.0183 -25.9434 33.7843 -24.1883 60.2417 14.4229 33.8482 19.1642 -9.616 TIMING: 46483500 CPU: 47649.6, 0.00895385/step Wall: 47649.6, 0.00895385/step, 8.74617 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46483500 1819.9771 10381.8796 6881.5958 76.0190 -67509.0355 -710.5959 0.0000 0.0000 21787.5903 -27272.5697 307.8914 -49060.1600 -27101.8545 310.4442 28.5530 41.6831 310595.1104 16.3488 17.2147 LDB: ============= START OF LOAD BALANCING ============== 47653.4 LDB: ============== END OF LOAD BALANCING =============== 47653.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47653.4 LDB: ============= START OF LOAD BALANCING ============== 47653.7 LDB: Largest compute 826 load 0.037163 is 12.4% of average load 0.300666 LDB: Average compute 0.011364 is 3.8% of average load 0.300666 LDB: TIME 47653.7 LOAD: AVG 0.300666 MAX 0.325613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47653.7 LOAD: AVG 0.300666 MAX 0.325613 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47653.7 LOAD: AVG 0.300666 MAX 0.318356 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47653.7 LDB: =============== DONE WITH MIGRATION ================ 47653.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46484000 -67.7964 -119.524 73.3398 -119.524 -118.704 -444.914 73.3398 -444.914 -228.707 GPRESSURE: 46484000 -130.636 67.7558 217.64 -106.36 -87.8829 -469.705 186.536 -321.067 -165.554 PRESSAVG: 46484000 -12.0097 -33.1719 -61.3112 -33.1719 14.2158 6.37908 -61.3112 6.37908 6.45677 GPRESSAVG: 46484000 -12.9745 -32.1992 -60.1458 -33.9341 14.9901 7.05367 -60.8183 4.63668 8.1967 TIMING: 46484000 CPU: 47654.1, 0.00897902/step Wall: 47654.1, 0.00897902/step, 8.76951 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46484000 1855.3628 10245.6685 6878.7581 77.8811 -67517.4346 -841.9429 0.0000 0.0000 22076.9831 -27224.7241 311.9810 -49301.7072 -27059.6083 309.4186 -138.4026 -128.0242 310972.2567 2.8876 3.4041 PRESSURE: 46484500 74.0681 -286.181 -260.125 -286.181 -49.9114 -266.057 -260.125 -266.057 102.623 GPRESSURE: 46484500 137.258 -334.733 -212.648 -159.239 1.80325 -336.559 -252.619 -270.001 126.737 PRESSAVG: 46484500 17.8219 26.0204 17.3981 26.0204 25.8344 35.0781 17.3981 35.0781 7.80818 GPRESSAVG: 46484500 19.4769 26.3831 17.5096 28.8301 23.7387 32.8794 19.4335 37.1889 7.02758 TIMING: 46484500 CPU: 47658.6, 0.00897947/step Wall: 47658.6, 0.00897947/step, 8.7687 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46484500 1833.7858 10190.7839 6874.4424 80.6456 -67654.7529 -564.6216 0.0000 0.0000 21773.6230 -27466.0937 307.6941 -49239.7167 -27291.2380 308.9210 42.2600 88.5996 311352.0003 17.1548 16.7477 WRITING COORDINATES TO DCD FILE AT STEP 46485000 WRITING COORDINATES TO RESTART FILE AT STEP 46485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46485000 102.941 -442.861 -305.148 -442.861 54.8737 -269.331 -305.148 -269.331 14.047 GPRESSURE: 46485000 29.4925 -390.232 -321.035 -360.452 105.435 -283.759 -64.5151 -66.155 43.6062 PRESSAVG: 46485000 -46.1922 5.3601 20.8834 5.3601 55.4627 28.9249 20.8834 28.9249 -5.27444 GPRESSAVG: 46485000 -45.5978 4.65435 19.1377 4.4669 56.1664 28.153 21.7139 30.1278 -4.94418 TIMING: 46485000 CPU: 47663.1, 0.00900569/step Wall: 47663.1, 0.00900569/step, 8.79306 hours remaining, 3762.855469 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: 46485000 1866.6471 10378.4086 6865.1769 84.5498 -67979.6726 -551.3279 0.0000 0.0000 21776.3798 -27559.8384 307.7330 -49336.2182 -27397.4328 307.6403 57.2872 59.5114 310897.5224 1.3320 1.8748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46485000 LDB: ============= START OF LOAD BALANCING ============== 47667.7 LDB: ============== END OF LOAD BALANCING =============== 47667.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47667.7 LDB: ============= START OF LOAD BALANCING ============== 47668.1 LDB: Largest compute 280 load 0.040666 is 13.5% of average load 0.301695 LDB: Average compute 0.011372 is 3.8% of average load 0.301695 LDB: TIME 47668.1 LOAD: AVG 0.301695 MAX 0.328263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47668.1 LOAD: AVG 0.301695 MAX 0.328263 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47668.1 LOAD: AVG 0.301695 MAX 0.319646 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47668.1 LDB: =============== DONE WITH MIGRATION ================ 47668.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46485500 -424.39 65.8011 212.443 65.8011 153.222 -78.8098 212.443 -78.8098 232.038 GPRESSURE: 46485500 -418.026 126.5 -2.15239 155.176 166.034 -142.955 287.231 54.9059 291.519 PRESSAVG: 46485500 -5.01992 8.87535 14.8967 8.87535 43.9918 7.29118 14.8967 7.29118 -3.51915 GPRESSAVG: 46485500 -6.21885 9.48879 15.3753 9.26318 43.3612 6.01611 13.9458 6.67665 -4.08263 TIMING: 46485500 CPU: 47667.6, 0.00903914/step Wall: 47667.6, 0.00903914/step, 8.82446 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46485500 1891.5240 10225.3596 6873.9439 75.8025 -67461.8768 -804.0224 0.0000 0.0000 21815.5566 -27383.7126 308.2866 -49199.2692 -27216.7822 308.0180 -13.0433 13.1755 309601.6195 11.8176 11.0199 PRESSURE: 46486000 109.281 -216.121 -670.485 -216.121 -211.091 42.8719 -670.485 42.8719 101.542 GPRESSURE: 46486000 -169.483 -167.349 -391.036 -132.63 74.8944 -121.044 -513.518 -71.4443 183.27 PRESSAVG: 46486000 -99.1065 -50.7334 37.0334 -50.7334 113.579 19.4315 37.0334 19.4315 14.053 GPRESSAVG: 46486000 -99.5997 -49.9036 36.7978 -51.112 113.876 19.2774 38.1592 18.9876 15.0755 TIMING: 46486000 CPU: 47672.1, 0.00900377/step Wall: 47672.1, 0.00900377/step, 8.78868 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46486000 1894.7426 10244.2300 6888.8237 89.4702 -67923.0543 -605.0578 0.0000 0.0000 21798.3955 -27612.4501 308.0441 -49410.8456 -27455.8873 308.3352 -0.0892 29.5604 310470.9879 9.5085 9.7838 PRESSURE: 46486500 -278.185 -222.394 333.872 -222.394 -164.544 1.47377 333.872 1.47377 -534.944 GPRESSURE: 46486500 -365.272 -51.1259 217.274 -172.447 -66.7338 -158.992 356.757 -15.4494 -499.503 PRESSAVG: 46486500 -1.49318 25.9784 13.316 25.9784 2.05841 27.4602 13.316 27.4602 20.4448 GPRESSAVG: 46486500 -0.900988 25.1372 11.9405 27.0455 3.04043 28.5516 12.8672 26.9565 21.186 TIMING: 46486500 CPU: 47676.6, 0.00893081/step Wall: 47676.6, 0.00893081/step, 8.71622 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46486500 1834.5130 10268.7365 6848.4565 90.6699 -67524.7686 -897.0451 0.0000 0.0000 22012.8819 -27366.5560 311.0751 -49379.4379 -27199.9848 309.3102 -325.8913 -310.5028 312682.1306 7.0034 7.7752 LDB: ============= START OF LOAD BALANCING ============== 47682.1 LDB: ============== END OF LOAD BALANCING =============== 47682.1 LDB: =============== DONE WITH MIGRATION ================ 47682.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47682.5 LDB: Largest compute 2484 load 0.038127 is 12.7% of average load 0.300347 LDB: Average compute 0.011339 is 3.8% of average load 0.300347 LDB: TIME 47682.5 LOAD: AVG 0.300347 MAX 0.323334 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47682.5 LOAD: AVG 0.300347 MAX 0.323334 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47682.5 LOAD: AVG 0.300347 MAX 0.318255 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47682.5 LDB: =============== DONE WITH MIGRATION ================ 47682.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46487000 -466.277 -78.0707 -417.004 -78.0707 138.823 -45.8797 -417.004 -45.8797 -242.353 GPRESSURE: 46487000 -318.423 78.3682 -487.597 -31.9841 69.8044 -103.241 -416.446 -66.863 -288.619 PRESSAVG: 46487000 -5.55975 83.6503 8.53592 83.6503 25.5704 59.0401 8.53592 59.0401 -9.25154 GPRESSAVG: 46487000 -5.39486 84.0579 8.28204 83.0704 26.0085 60.0109 7.61456 60.2553 -9.20577 TIMING: 46487000 CPU: 47681.1, 0.00895174/step Wall: 47681.1, 0.00895175/step, 8.73541 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46487000 1906.3239 10375.7468 6908.1507 86.1576 -67611.1442 -733.7500 0.0000 0.0000 21931.9849 -27136.5304 309.9320 -49068.5153 -26964.5278 310.1299 -189.9358 -179.0792 312199.3912 3.5864 3.8026 PRESSURE: 46487500 -216.942 -210.949 31.9815 -210.949 -840.162 -99.0013 31.9815 -99.0013 -464.809 GPRESSURE: 46487500 -408.92 79.7992 28.4583 -348.369 -703.026 -97.7906 -112.758 18.7545 -331.939 PRESSAVG: 46487500 -9.82787 -20.2152 9.95572 -20.2152 34.6662 -18.7284 9.95572 -18.7284 9.05158 GPRESSAVG: 46487500 -10.0162 -20.9038 8.10635 -20.0136 34.5874 -18.1187 11.3471 -17.3746 8.75519 TIMING: 46487500 CPU: 47685.5, 0.00896956/step Wall: 47685.5, 0.00896956/step, 8.75155 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46487500 1868.5028 10367.3247 6853.7797 85.2918 -67570.7545 -771.6171 0.0000 0.0000 22066.5766 -27100.8962 311.8339 -49167.4728 -26928.7237 310.3559 -507.3043 -481.2952 312948.1962 11.2966 11.1088 PRESSURE: 46488000 -289.761 -52.0975 111.998 -52.0975 181.491 117.689 111.998 117.689 174.451 GPRESSURE: 46488000 -137.098 102.716 224.636 12.3315 165.854 182.215 29.0597 -56.9687 92.2067 PRESSAVG: 46488000 -84.0332 13.7131 27.3232 13.7131 6.32991 -14.7217 27.3232 -14.7217 3.06964 GPRESSAVG: 46488000 -83.2485 12.2635 25.5181 13.1652 7.09855 -15.8891 27.9158 -13.3401 2.94682 TIMING: 46488000 CPU: 47690, 0.00901837/step Wall: 47690, 0.00901837/step, 8.79792 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46488000 1890.0609 10253.2344 6855.8511 87.8287 -67735.5221 -656.2354 0.0000 0.0000 21933.7112 -27371.0713 309.9563 -49304.7825 -27191.6136 309.6696 22.0605 40.3212 311847.7399 -24.8779 -24.4011 PRESSURE: 46488500 50.0441 8.83873 -5.24283 8.83873 577.661 33.0874 -5.24283 33.0874 146.634 GPRESSURE: 46488500 157.395 231.53 -146.495 -142.343 519.46 -26.3272 207.098 -56.5854 175.517 PRESSAVG: 46488500 -51.1679 -73.2561 59.8138 -73.2561 28.3128 -17.2617 59.8138 -17.2617 29.8513 GPRESSAVG: 46488500 -49.7848 -71.4034 63.2553 -72.158 28.6984 -15.2995 60.2548 -18.737 28.9763 TIMING: 46488500 CPU: 47694.5, 0.00895139/step Wall: 47694.5, 0.00895139/step, 8.73133 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46488500 1890.0141 10220.6049 6894.7629 97.8380 -67858.4225 -447.6728 0.0000 0.0000 21921.5848 -27281.2906 309.7850 -49202.8754 -27109.1509 309.4970 258.1128 284.1240 311197.1298 2.3320 2.6300 LDB: ============= START OF LOAD BALANCING ============== 47696.5 LDB: ============== END OF LOAD BALANCING =============== 47696.5 LDB: =============== DONE WITH MIGRATION ================ 47696.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47696.8 LDB: Largest compute 108 load 0.038525 is 12.8% of average load 0.300376 LDB: Average compute 0.011348 is 3.8% of average load 0.300376 LDB: TIME 47696.8 LOAD: AVG 0.300376 MAX 0.329186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47696.8 LOAD: AVG 0.300376 MAX 0.329186 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47696.8 LOAD: AVG 0.300376 MAX 0.318303 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47696.8 LDB: =============== DONE WITH MIGRATION ================ 47696.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46489000 -151.007 -37.9923 43.6142 -37.9923 -656.303 -25.8195 43.6142 -25.8195 -290.812 GPRESSURE: 46489000 -153.182 -249.973 29.2067 -31.7992 -607.006 -206.853 42.725 -94.5732 -295.838 PRESSAVG: 46489000 -17.2022 -39.8068 -19.0405 -39.8068 13.1241 52.7012 -19.0405 52.7012 -1.70721 GPRESSAVG: 46489000 -16.0807 -40.0736 -17.6365 -41.3536 12.2062 51.0245 -18.7086 52.4245 -1.18381 TIMING: 46489000 CPU: 47699, 0.00900066/step Wall: 47699, 0.00900066/step, 8.77814 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46489000 1932.8566 10435.0492 6800.7055 81.3099 -67662.8521 -542.6145 0.0000 0.0000 21910.6976 -27044.8478 309.6311 -48955.5455 -26875.4121 310.3256 -366.0405 -352.0086 311320.7623 -1.9285 -1.6861 PRESSURE: 46489500 -791.201 -27.6621 -267.524 -27.6621 -70.3719 40.4762 -267.524 40.4762 3.42523 GPRESSURE: 46489500 -789.131 -161.247 -155.703 -214.016 -106.462 -84.9489 -295.38 182.02 129.332 PRESSAVG: 46489500 -21.4625 -39.9272 12.6928 -39.9272 -26.0399 18.057 12.6928 18.057 -13.9905 GPRESSAVG: 46489500 -20.8611 -37.6564 13.7078 -40.614 -25.1406 18.5615 14.3665 18.3019 -14.4585 TIMING: 46489500 CPU: 47703.6, 0.0090688/step Wall: 47703.6, 0.0090688/step, 8.84334 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46489500 1882.3301 10395.6324 6939.7162 81.0029 -67644.5633 -579.3540 0.0000 0.0000 21918.8658 -27006.3700 309.7466 -48925.2358 -26833.9027 310.8602 -286.0491 -255.4204 311706.5911 -20.4976 -20.1534 WRITING COORDINATES TO DCD FILE AT STEP 46490000 WRITING COORDINATES TO RESTART FILE AT STEP 46490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46490000 194.797 -190.365 -18.8949 -190.365 -320.261 -46.335 -18.8949 -46.335 68.7282 GPRESSURE: 46490000 162.425 -265.615 -47.2991 -78.1484 -290.707 -112.341 -54.241 -117.823 139.771 PRESSAVG: 46490000 15.5733 -5.01996 59.267 -5.01996 11.5586 -2.9256 59.267 -2.9256 -15.5516 GPRESSAVG: 46490000 15.7729 -7.25324 61.1979 -6.6858 10.9136 -4.05444 59.4058 -1.05571 -15.2718 TIMING: 46490000 CPU: 47708.1, 0.00903267/step Wall: 47708.1, 0.00903267/step, 8.80685 hours remaining, 3762.855469 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: 46490000 1906.3245 10227.9451 6840.4945 90.6659 -67876.6632 -565.5276 0.0000 0.0000 22175.8248 -27200.9358 313.3778 -49376.7607 -27019.0190 310.8820 -18.9119 3.8297 309627.8264 3.8601 3.8049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46490000 LDB: ============= START OF LOAD BALANCING ============== 47710.9 LDB: ============== END OF LOAD BALANCING =============== 47710.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47710.9 LDB: ============= START OF LOAD BALANCING ============== 47711.3 LDB: Largest compute 2464 load 0.036935 is 12.2% of average load 0.302236 LDB: Average compute 0.011365 is 3.8% of average load 0.302236 LDB: TIME 47711.3 LOAD: AVG 0.302236 MAX 0.328035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47711.3 LOAD: AVG 0.302236 MAX 0.328035 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47711.3 LOAD: AVG 0.302236 MAX 0.319996 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47711.3 LDB: =============== DONE WITH MIGRATION ================ 47711.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46490500 579.761 -138.061 284.581 -138.061 -168.023 163.175 284.581 163.175 556.414 GPRESSURE: 46490500 606.647 -118.167 458.178 -47.0817 -10.5187 295.733 208.589 208.46 496.38 PRESSAVG: 46490500 67.9258 5.75387 48.1839 5.75387 -53.4985 -24.7037 48.1839 -24.7037 31.7939 GPRESSAVG: 46490500 68.7618 8.12122 49.4706 8.06883 -54.9396 -24.7208 45.9253 -27.6616 31.6886 TIMING: 46490500 CPU: 47712.6, 0.00897362/step Wall: 47712.6, 0.00897362/step, 8.74804 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46490500 1846.7101 10334.8611 6854.5027 80.4422 -68020.7783 -476.3889 0.0000 0.0000 22024.4108 -27356.2403 311.2381 -49380.6511 -27185.1121 309.9441 322.7175 364.1695 310772.3108 15.4071 15.1703 PRESSURE: 46491000 -167.127 37.8403 -132.416 37.8403 231.692 52.9068 -132.416 52.9068 5.3767 GPRESSURE: 46491000 -0.746551 120.7 -60.4076 -15.5959 166.992 67.8152 -45.5281 15.3841 -94.3815 PRESSAVG: 46491000 -36.6603 22.1859 -0.160818 22.1859 56.7638 -63.2602 -0.160818 -63.2602 -26.216 GPRESSAVG: 46491000 -37.2724 22.9862 -1.55692 21.2022 57.2767 -63.4639 -1.96171 -64.4868 -27.3432 TIMING: 46491000 CPU: 47717, 0.0089739/step Wall: 47717, 0.0089739/step, 8.74706 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46491000 1890.5268 10365.9001 6922.4107 88.6141 -67864.0225 -682.6237 0.0000 0.0000 21957.1618 -27322.0327 310.2877 -49279.1946 -27149.0237 309.9252 23.3140 23.9547 309691.8038 -2.0375 -2.4463 PRESSURE: 46491500 -466.266 289.885 -479.718 289.885 -640.004 -283.551 -479.718 -283.551 -298.124 GPRESSURE: 46491500 -551.489 294.768 -460.894 235.567 -656.296 -234.996 -406.836 -222.772 -166.412 PRESSAVG: 46491500 -7.47128 -14.8919 -18.8016 -14.8919 -17.1548 -34.6042 -18.8016 -34.6042 -12.4636 GPRESSAVG: 46491500 -7.93717 -13.8243 -17.4068 -14.5441 -15.7825 -31.5838 -18.304 -36.8872 -12.8435 TIMING: 46491500 CPU: 47721.5, 0.00891273/step Wall: 47721.5, 0.00891273/step, 8.6862 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46491500 1860.8092 10403.0956 6877.6899 79.7487 -67760.3165 -662.7977 0.0000 0.0000 21930.3498 -27271.4211 309.9088 -49201.7708 -27097.7233 309.4457 -468.1313 -458.0658 311735.8877 -12.3632 -12.1877 LDB: ============= START OF LOAD BALANCING ============== 47725.2 LDB: ============== END OF LOAD BALANCING =============== 47725.2 LDB: =============== DONE WITH MIGRATION ================ 47725.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47725.6 LDB: Largest compute 2537 load 0.037336 is 12.4% of average load 0.302208 LDB: Average compute 0.011382 is 3.8% of average load 0.302208 LDB: TIME 47725.6 LOAD: AVG 0.302208 MAX 0.325721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47725.6 LOAD: AVG 0.302208 MAX 0.325721 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47725.6 LOAD: AVG 0.302208 MAX 0.319971 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47725.6 LDB: =============== DONE WITH MIGRATION ================ 47725.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46492000 220.771 -107.298 -127.266 -107.298 -131.582 206.309 -127.266 206.309 -13.1527 GPRESSURE: 46492000 213.13 -176.035 -99.2554 -198.539 -229.153 264.722 -71.3086 -7.82291 132.177 PRESSAVG: 46492000 -76.7167 -6.81627 5.06015 -6.81627 48.4045 -54.4792 5.06015 -54.4792 -12.4278 GPRESSAVG: 46492000 -75.1633 -7.11307 5.14056 -5.82887 46.861 -53.0276 4.75131 -56.4435 -11.8571 TIMING: 46492000 CPU: 47726, 0.00896526/step Wall: 47726, 0.00896525/step, 8.73614 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46492000 1857.2915 10360.5344 6871.5256 87.8628 -67848.6137 -592.7377 0.0000 0.0000 21773.0068 -27491.1302 307.6854 -49264.1370 -27323.1365 309.0852 25.3454 38.7181 310846.5975 -13.5800 -13.3865 PRESSURE: 46492500 95.1302 -254.924 317.814 -254.924 -654.492 33.2728 317.814 33.2728 684.565 GPRESSURE: 46492500 -31.1711 -172.077 277.218 -378.476 -432.44 -64.5796 352.167 87.5231 600.377 PRESSAVG: 46492500 15.1107 -48.9592 -13.9365 -48.9592 4.04821 33.4454 -13.9365 33.4454 -4.11884 GPRESSAVG: 46492500 14.5888 -49.0639 -13.454 -49.7704 4.506 32.8721 -13.8917 34.5569 -4.10814 TIMING: 46492500 CPU: 47730.5, 0.00893712/step Wall: 47730.5, 0.00893712/step, 8.70749 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46492500 1907.8727 10258.2759 6949.6513 82.7338 -67715.7723 -535.4785 0.0000 0.0000 21744.1017 -27308.6154 307.2769 -49052.7171 -27138.1356 309.4236 41.7346 45.5885 311140.7329 5.0134 4.9956 PRESSURE: 46493000 198.089 404.627 -446.368 404.627 -54.4211 -207.795 -446.368 -207.795 -764.891 GPRESSURE: 46493000 49.8756 269.266 -424.058 353.549 10.7535 -162.166 -334.673 -242.188 -634.464 PRESSAVG: 46493000 32.8379 -3.24594 4.9339 -3.24594 -5.11958 -67.2779 4.9339 -67.2779 18.3166 GPRESSAVG: 46493000 33.0326 -1.50193 6.21172 -4.45942 -5.1142 -66.3411 5.06354 -66.3135 20.0891 TIMING: 46493000 CPU: 47734.9, 0.00896547/step Wall: 47734.9, 0.00896547/step, 8.73386 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46493000 1871.0935 10375.7831 6874.7621 98.0280 -67746.0546 -635.6311 0.0000 0.0000 21989.4098 -27172.6093 310.7435 -49162.0191 -26995.1551 309.6535 -207.0743 -191.2783 311402.1557 15.3450 16.0025 LDB: ============= START OF LOAD BALANCING ============== 47739.6 LDB: ============== END OF LOAD BALANCING =============== 47739.6 LDB: =============== DONE WITH MIGRATION ================ 47739.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47739.9 LDB: Largest compute 2605 load 0.038232 is 12.7% of average load 0.301282 LDB: Average compute 0.011341 is 3.8% of average load 0.301282 LDB: TIME 47739.9 LOAD: AVG 0.301282 MAX 0.32633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47739.9 LOAD: AVG 0.301282 MAX 0.32633 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47739.9 LOAD: AVG 0.301282 MAX 0.319057 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47739.9 LDB: =============== DONE WITH MIGRATION ================ 47739.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46493500 164.723 -30.0789 -201.288 -30.0789 42.3996 136.063 -201.288 136.063 -45.6142 GPRESSURE: 46493500 189.394 92.7593 -148.964 -54.1836 -30.3924 239.53 -215.356 -6.59986 98.0114 PRESSAVG: 46493500 74.6318 -44.83 50.2578 -44.83 41.491 50.461 50.2578 50.461 2.81863 GPRESSAVG: 46493500 76.5104 -47.2149 50.1263 -44.7802 39.7005 48.4473 52.1884 50.8267 3.02105 TIMING: 46493500 CPU: 47739.4, 0.00900975/step Wall: 47739.4, 0.00900975/step, 8.77575 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46493500 1959.9779 10285.8739 6852.0416 92.0778 -67640.2401 -679.0978 0.0000 0.0000 22047.3339 -27082.0327 311.5620 -49129.3666 -26914.6426 311.5051 53.8362 85.6711 311483.9485 39.6472 39.7440 PRESSURE: 46494000 -297.365 -298.968 67.0877 -298.968 778.335 119.497 67.0877 119.497 -206.119 GPRESSURE: 46494000 -157.907 -112.243 -18.8285 -264.839 726.618 -83.2108 89.423 -46.5297 -203.803 PRESSAVG: 46494000 -17.9936 -47.7189 16.7718 -47.7189 7.5988 -25.4073 16.7718 -25.4073 21.8335 GPRESSAVG: 46494000 -17.9383 -48.7031 15.3017 -47.1515 8.87783 -24.2757 15.0628 -25.9047 21.5034 TIMING: 46494000 CPU: 47743.9, 0.00893567/step Wall: 47743.9, 0.00893567/step, 8.70235 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46494000 1858.8406 10329.3818 6961.8904 83.2316 -67737.1641 -537.9988 0.0000 0.0000 21971.9835 -27069.8350 310.4972 -49041.8184 -26895.2949 311.8447 91.6169 121.6361 311898.1073 3.8129 4.1476 PRESSURE: 46494500 443.518 44.0919 -208.462 44.0919 237.179 -278.828 -208.462 -278.828 -189.438 GPRESSURE: 46494500 391.78 -55.3043 -117.118 208.716 427.572 -247.393 -258.353 -235.937 -249.796 PRESSAVG: 46494500 1.86999 -31.3942 48.6199 -31.3942 -23.7105 13.3977 48.6199 13.3977 -8.75184 GPRESSAVG: 46494500 1.08956 -31.1024 48.5559 -32.5597 -23.5494 13.6827 48.5426 14.3844 -9.88417 TIMING: 46494500 CPU: 47748.4, 0.00890822/step Wall: 47748.4, 0.00890822/step, 8.67438 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46494500 1848.6997 10389.1306 6891.6725 86.9792 -67615.1708 -481.0001 0.0000 0.0000 21990.0223 -26889.6666 310.7521 -48879.6889 -26720.5612 310.7238 163.7527 189.8520 313052.5363 -10.1974 -10.7813 LDB: ============= START OF LOAD BALANCING ============== 47753.9 LDB: ============== END OF LOAD BALANCING =============== 47753.9 LDB: =============== DONE WITH MIGRATION ================ 47753.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47754.2 LDB: Largest compute 280 load 0.037255 is 12.4% of average load 0.300847 LDB: Average compute 0.011377 is 3.8% of average load 0.300847 LDB: TIME 47754.2 LOAD: AVG 0.300847 MAX 0.324812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47754.2 LOAD: AVG 0.300847 MAX 0.324812 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47754.2 LOAD: AVG 0.300847 MAX 0.318621 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47754.2 LDB: =============== DONE WITH MIGRATION ================ 47754.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46495000 WRITING COORDINATES TO RESTART FILE AT STEP 46495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46495000 -429.778 -541.924 -90.675 -541.924 336.708 111.927 -90.675 111.927 -219.945 GPRESSURE: 46495000 -317.603 -441.824 -32.4464 -454.274 219.154 212.482 -185.089 -84.2343 -204.68 PRESSAVG: 46495000 3.40075 10.4065 38.1485 10.4065 33.5397 -9.30762 38.1485 -9.30762 35.2235 GPRESSAVG: 46495000 2.63698 9.35272 38.4641 9.36077 34.4808 -7.88604 38.6424 -8.77677 35.8978 TIMING: 46495000 CPU: 47752.8, 0.00896217/step Wall: 47752.8, 0.00896217/step, 8.72567 hours remaining, 3762.855469 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: 46495000 1901.8184 10447.8019 6920.1458 72.2850 -67559.8494 -684.5858 0.0000 0.0000 21943.0955 -26959.2884 310.0890 -48902.3839 -26788.0445 312.1106 -104.3384 -101.0429 310992.2352 24.0546 24.3385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46495000 PRESSURE: 46495500 -718.357 -324.063 310.275 -324.063 -651.005 -42.277 310.275 -42.277 -607.655 GPRESSURE: 46495500 -648.79 -209.258 300.877 -20.2262 -511.578 -244.375 -29.2853 -111.175 -685.993 PRESSAVG: 46495500 -60.2514 12.4323 5.00675 12.4323 41.8751 -45.8078 5.00675 -45.8078 -38.8758 GPRESSAVG: 46495500 -62.8126 11.7721 2.27067 14.4162 41.922 -46.2896 8.0088 -45.7576 -39.6679 TIMING: 46495500 CPU: 47757.4, 0.00920037/step Wall: 47757.4, 0.00920037/step, 8.9563 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46495500 1870.2203 10232.4092 6841.0836 76.2420 -67260.6768 -794.6927 0.0000 0.0000 22042.6641 -26992.7502 311.4960 -49035.4143 -26816.6659 311.2010 -659.0057 -615.4539 312143.5027 -19.0840 -20.1862 PRESSURE: 46496000 465.394 173.917 184.27 173.917 -159.649 56.9348 184.27 56.9348 239.092 GPRESSURE: 46496000 396.19 118.483 22.9652 -8.60273 4.5661 123.164 252.693 87.211 205.296 PRESSAVG: 46496000 17.2795 56.3952 18.5272 56.3952 -25.4036 -14.46 18.5272 -14.46 23.5784 GPRESSAVG: 46496000 17.7591 58.609 16.9152 56.0159 -26.1 -14.177 17.5756 -13.8016 24.6708 TIMING: 46496000 CPU: 47761.9, 0.00893309/step Wall: 47761.9, 0.00893309/step, 8.69487 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46496000 1872.2802 10277.6227 6881.1123 95.0587 -67759.5016 -494.5977 0.0000 0.0000 22105.6358 -27022.3897 312.3859 -49128.0255 -26854.1370 311.0436 181.6121 202.0173 312178.0959 5.1514 5.4433 PRESSURE: 46496500 145.407 51.6159 184.529 51.6159 107.119 141.665 184.529 141.665 91.2413 GPRESSURE: 46496500 370.65 75.7631 196.944 113.202 27.6901 36.0731 259.942 31.9185 -40.6681 PRESSAVG: 46496500 28.7394 -29.1824 3.75288 -29.1824 -70.8073 -12.9368 3.75288 -12.9368 29.4295 GPRESSAVG: 46496500 29.7675 -28.2805 6.03196 -24.9208 -72.4527 -11.9803 4.67967 -14.4643 28.8461 TIMING: 46496500 CPU: 47766.4, 0.00895818/step Wall: 47766.4, 0.00895818/step, 8.71805 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46496500 1809.0827 10369.7740 6884.9120 73.9965 -67986.1223 -562.7513 0.0000 0.0000 21928.6871 -27482.4214 309.8853 -49411.1084 -27311.1107 309.6727 114.5892 119.2239 311551.8553 -4.2128 -4.6130 LDB: ============= START OF LOAD BALANCING ============== 47768.3 LDB: ============== END OF LOAD BALANCING =============== 47768.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47768.3 LDB: ============= START OF LOAD BALANCING ============== 47768.7 LDB: Largest compute 104 load 0.037510 is 12.5% of average load 0.300419 LDB: Average compute 0.011322 is 3.8% of average load 0.300419 LDB: TIME 47768.7 LOAD: AVG 0.300419 MAX 0.323061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47768.7 LOAD: AVG 0.300419 MAX 0.323061 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47768.7 LOAD: AVG 0.300419 MAX 0.318219 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47768.7 LDB: =============== DONE WITH MIGRATION ================ 47768.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46497000 430.866 -173.954 -374.339 -173.954 88.3915 -136.298 -374.339 -136.298 -147.776 GPRESSURE: 46497000 294.02 14.0473 -490.904 -64.9045 101.157 -85.3161 -134.17 -98.0324 63.2926 PRESSAVG: 46497000 82.1454 -40.8252 -60.2455 -40.8252 -90.8999 -6.97603 -60.2455 -6.97603 3.94971 GPRESSAVG: 46497000 82.3732 -42.7924 -59.4274 -41.6378 -90.3003 -9.1244 -60.2166 -5.92206 4.43638 TIMING: 46497000 CPU: 47770.9, 0.00896094/step Wall: 47770.9, 0.00896094/step, 8.71949 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46497000 1797.9068 10302.5280 6920.3583 103.0371 -67808.8811 -646.9270 0.0000 0.0000 21938.5241 -27393.4539 310.0244 -49331.9780 -27221.1133 308.7859 123.8271 152.8230 310550.7249 -1.6016 -1.1636 PRESSURE: 46497500 -120.26 195.57 -158.46 195.57 163.263 78.3208 -158.46 78.3208 -274.592 GPRESSURE: 46497500 -102.987 204.544 -101.266 -6.08813 257.875 -42.7267 -45.2707 -93.7071 -256.157 PRESSAVG: 46497500 16.0233 31.0514 -32.0119 31.0514 47.9138 0.991767 -32.0119 0.991767 -2.95541 GPRESSAVG: 46497500 15.0563 30.705 -33.0681 32.2524 48.5219 0.884458 -33.0171 1.85603 -2.12083 TIMING: 46497500 CPU: 47775.4, 0.00896234/step Wall: 47775.4, 0.00896234/step, 8.71961 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46497500 1858.3328 10351.6700 6874.7953 73.3155 -68094.1722 -385.9459 0.0000 0.0000 21930.0051 -27391.9993 309.9040 -49322.0045 -27222.1097 309.6034 -77.1965 -33.7564 309593.6675 20.3272 20.4858 PRESSURE: 46498000 188.155 378.049 99.895 378.049 -291.312 -134.743 99.895 -134.743 -148.192 GPRESSURE: 46498000 64.1641 235.894 11.0593 373.243 -233.621 -227.351 195.519 -41.8296 -39.6787 PRESSAVG: 46498000 33.3189 3.66617 -1.20929 3.66617 -10.0725 -49.3839 -1.20929 -49.3839 9.31141 GPRESSAVG: 46498000 32.3509 3.55859 -1.98288 1.37676 -10.6451 -49.4969 0.803755 -49.512 8.81713 TIMING: 46498000 CPU: 47779.9, 0.00899715/step Wall: 47779.9, 0.00899715/step, 8.75223 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46498000 1805.4783 10546.4244 6829.3724 66.9892 -67957.7025 -628.1027 0.0000 0.0000 22089.9724 -27247.5685 312.1646 -49337.5409 -27074.8240 310.6973 -83.7829 -69.7117 309912.8376 10.8526 10.1743 LDB: ============= START OF LOAD BALANCING ============== 47782.7 LDB: ============== END OF LOAD BALANCING =============== 47782.7 LDB: =============== DONE WITH MIGRATION ================ 47782.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47783.1 LDB: Largest compute 280 load 0.036488 is 12.1% of average load 0.302250 LDB: Average compute 0.011382 is 3.8% of average load 0.302250 LDB: TIME 47783.1 LOAD: AVG 0.30225 MAX 0.325418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47783.1 LOAD: AVG 0.30225 MAX 0.325418 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47783.1 LOAD: AVG 0.30225 MAX 0.320307 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47783.1 LDB: =============== DONE WITH MIGRATION ================ 47783.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46498500 -207.045 217.382 116.161 217.382 -1030.28 365.09 116.161 365.09 -751.206 GPRESSURE: 46498500 -192.333 56.4721 41.8456 26.8722 -960.2 373.576 226.878 405.357 -787.287 PRESSAVG: 46498500 -36.4287 -20.2648 51.2914 -20.2648 9.91137 4.98097 51.2914 4.98097 -26.2372 GPRESSAVG: 46498500 -34.7591 -17.949 51.7044 -20.28 7.04859 5.9584 52.5893 3.69131 -26.4518 TIMING: 46498500 CPU: 47784.4, 0.00902068/step Wall: 47784.4, 0.00902068/step, 8.77386 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46498500 1889.8785 10442.7370 6790.6310 88.2956 -67562.3666 -843.2571 0.0000 0.0000 21908.1948 -27285.8868 309.5958 -49194.0817 -27112.9538 309.6890 -662.8453 -646.6067 311221.5452 -17.5848 -18.0541 PRESSURE: 46499000 -456.413 -99.1183 -337.965 -99.1183 448.903 -201.973 -337.965 -201.973 -450.505 GPRESSURE: 46499000 -411.075 11.2521 -357.187 -168.188 299.452 -123.514 -243.755 -294.681 -338.232 PRESSAVG: 46499000 -42.8724 11.1628 46.4099 11.1628 -2.24093 -2.71395 46.4099 -2.71395 13.3125 GPRESSAVG: 46499000 -44.9167 11.3696 44.0031 10.5496 -2.07519 -2.65304 45.6507 -3.78281 13.3727 TIMING: 46499000 CPU: 47788.8, 0.00893618/step Wall: 47788.8, 0.00893618/step, 8.69043 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46499000 1880.1337 10316.7047 6786.5107 78.7501 -67598.6569 -728.6420 0.0000 0.0000 21965.2352 -27299.9645 310.4018 -49265.1997 -27134.8822 308.7994 -152.6715 -149.9517 311382.1251 -10.6003 -11.2064 PRESSURE: 46499500 -45.0403 30.0005 327.73 30.0005 -391.987 143.187 327.73 143.187 -94.8409 GPRESSURE: 46499500 -7.35202 22.3046 259.208 94.3811 -240.968 135.781 65.9133 115.809 -228.831 PRESSAVG: 46499500 -51.9186 30.2925 7.80447 30.2925 46.4816 55.2902 7.80447 55.2902 -3.47958 GPRESSAVG: 46499500 -51.2711 31.7196 8.65406 28.3365 45.4803 53.9013 6.69915 56.4602 -4.56428 TIMING: 46499500 CPU: 47793.3, 0.00894806/step Wall: 47793.3, 0.00894806/step, 8.70075 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46499500 1899.7174 10411.4507 6908.5917 74.3636 -67700.2267 -554.6605 0.0000 0.0000 22146.7414 -26814.0223 312.9668 -48960.7638 -26636.3388 311.2331 -177.2895 -159.0502 310904.2915 -2.9722 -3.4517 LDB: ============= START OF LOAD BALANCING ============== 47797 LDB: ============== END OF LOAD BALANCING =============== 47797 LDB: =============== DONE WITH MIGRATION ================ 47797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47797.4 LDB: Largest compute 2548 load 0.037642 is 12.5% of average load 0.301571 LDB: Average compute 0.011382 is 3.8% of average load 0.301571 LDB: TIME 47797.4 LOAD: AVG 0.301571 MAX 0.329644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47797.4 LOAD: AVG 0.301571 MAX 0.329644 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47797.4 LOAD: AVG 0.301571 MAX 0.31939 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47797.4 LDB: =============== DONE WITH MIGRATION ================ 47797.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46500000 WRITING COORDINATES TO RESTART FILE AT STEP 46500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46500000 -288.67 -189.019 280.397 -189.019 77.6649 -282.763 280.397 -282.763 -657.342 GPRESSURE: 46500000 -284.543 -148.364 155.474 -113.577 83.0194 -187.147 335.334 -481.511 -589.378 PRESSAVG: 46500000 -15.6936 41.7667 -15.0889 41.7667 20.5488 -19.5074 -15.0889 -19.5074 33.3698 GPRESSAVG: 46500000 -15.7624 40.8769 -14.4145 40.069 20.2431 -19.2581 -15.0773 -19.1895 33.5696 TIMING: 46500000 CPU: 47797.8, 0.00903295/step Wall: 47797.8, 0.00903295/step, 8.78203 hours remaining, 3762.855469 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: 46500000 1828.9004 10348.3601 6903.3874 88.2403 -67703.9897 -727.9714 0.0000 0.0000 22220.6748 -27042.3981 314.0116 -49263.0729 -26875.1943 311.9513 -289.4489 -263.6337 311186.0664 12.7416 12.6834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46500000 PRESSURE: 46500500 129.534 392.186 203.863 392.186 256.075 -16.6421 203.863 -16.6421 -432.999 GPRESSURE: 46500500 214.594 265.195 287.204 487.614 262.863 -16.6644 214.185 -35.9098 -422.413 PRESSAVG: 46500500 -79.5023 54.2913 -7.98241 54.2913 36.6924 -66.9249 -7.98241 -66.9249 -14.745 GPRESSAVG: 46500500 -80.3987 53.1254 -5.15153 54.9353 36.9546 -65.9845 -8.05735 -66.141 -14.2514 TIMING: 46500500 CPU: 47802.3, 0.0088832/step Wall: 47802.3, 0.0088832/step, 8.63521 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46500500 1877.6298 10344.7266 6877.6159 73.9190 -68080.7564 -282.4625 0.0000 0.0000 21753.4208 -27435.9069 307.4086 -49189.3277 -27268.7950 310.2489 -15.7968 18.3479 310638.8222 -19.1850 -19.2318 PRESSURE: 46501000 -556.174 296.665 167.823 296.665 -48.8144 148.224 167.823 148.224 -204.31 GPRESSURE: 46501000 -414.329 272.245 -4.72787 333.481 -70.6069 51.1259 90.0645 229.677 -257.769 PRESSAVG: 46501000 62.4007 25.9828 23.3668 25.9828 8.5018 -7.81155 23.3668 -7.81155 13.7648 GPRESSAVG: 46501000 63.5912 25.5992 22.0617 27.6758 9.40592 -9.27172 26.2911 -6.30631 15.0219 TIMING: 46501000 CPU: 47806.7, 0.008905/step Wall: 47806.7, 0.00890499/step, 8.65516 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46501000 1895.2617 10303.6171 6877.7233 89.6951 -67536.4137 -711.9703 0.0000 0.0000 21947.9628 -27134.1241 310.1577 -49082.0869 -26958.0718 309.7561 -269.7663 -247.5684 312101.2439 28.2224 29.3397 LDB: ============= START OF LOAD BALANCING ============== 47811.3 LDB: ============== END OF LOAD BALANCING =============== 47811.3 LDB: =============== DONE WITH MIGRATION ================ 47811.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47811.7 LDB: Largest compute 2484 load 0.037519 is 12.4% of average load 0.302071 LDB: Average compute 0.011352 is 3.8% of average load 0.302071 LDB: TIME 47811.7 LOAD: AVG 0.302071 MAX 0.324922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47811.7 LOAD: AVG 0.302071 MAX 0.324922 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47811.7 LOAD: AVG 0.302071 MAX 0.319368 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47811.7 LDB: =============== DONE WITH MIGRATION ================ 47811.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46501500 -23.5823 -196.869 4.50457 -196.869 -865.746 223.612 4.50457 223.612 -34.7832 GPRESSURE: 46501500 -65.94 -149.274 -267.343 -122.955 -785.9 82.1127 -40.0403 140.968 -26.6135 PRESSAVG: 46501500 20.5326 46.6862 32.3423 46.6862 -37.6545 9.5603 32.3423 9.5603 -25.9939 GPRESSAVG: 46501500 19.3415 46.001 32.9807 45.1443 -38.623 7.93105 31.8162 8.19628 -23.3465 TIMING: 46501500 CPU: 47811.2, 0.00893361/step Wall: 47811.2, 0.00893361/step, 8.68173 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46501500 1821.2326 10245.4588 6885.9517 92.0010 -67702.5511 -626.9711 0.0000 0.0000 22071.8227 -27213.0554 311.9081 -49284.8781 -27044.5233 310.0720 -308.0372 -292.8179 312381.4097 -14.3719 -14.2093 PRESSURE: 46502000 863.097 422.634 47.855 422.634 -133.117 393.498 47.855 393.498 -398.687 GPRESSURE: 46502000 761.275 192.774 203.631 380.746 -122.805 169.381 104.11 482.798 -298.755 PRESSAVG: 46502000 -26.5342 113.772 23.3124 113.772 15.2365 0.169984 23.3124 0.169984 11.7324 GPRESSAVG: 46502000 -25.3382 111.874 23.7109 113.32 15.4501 0.706185 24.8117 0.13383 11.8861 TIMING: 46502000 CPU: 47815.6, 0.00890667/step Wall: 47815.6, 0.00890667/step, 8.65432 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46502000 1885.8659 10294.2914 6852.9434 104.2431 -67948.6694 -460.1512 0.0000 0.0000 21933.6524 -27337.8245 309.9555 -49271.4769 -27171.7844 309.5959 110.4312 113.2386 311671.4575 0.1449 0.6660 PRESSURE: 46502500 -591.924 -523.909 -133.958 -523.909 591.873 391.122 -133.958 391.122 -575.284 GPRESSURE: 46502500 -396.177 -387.336 -101.433 -435.294 545.076 278.059 -48.9886 267.25 -619.347 PRESSAVG: 46502500 -46.6434 -13.432 39.9516 -13.432 51.5382 -0.1248 39.9516 -0.1248 -16.0636 GPRESSAVG: 46502500 -47.8355 -14.5685 37.6639 -11.3391 51.3916 0.577029 37.9633 -0.914567 -17.5926 TIMING: 46502500 CPU: 47820.1, 0.00892127/step Wall: 47820.1, 0.00892127/step, 8.66726 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46502500 1887.7617 10262.3919 6826.4189 88.1708 -67411.5967 -642.8075 0.0000 0.0000 21785.4867 -27204.1743 307.8617 -48989.6610 -27025.2966 310.2996 -191.7786 -156.8159 311697.2717 -3.7229 -4.6788 LDB: ============= START OF LOAD BALANCING ============== 47825.6 LDB: ============== END OF LOAD BALANCING =============== 47825.6 LDB: =============== DONE WITH MIGRATION ================ 47825.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47826 LDB: Largest compute 2549 load 0.036546 is 12.1% of average load 0.301941 LDB: Average compute 0.011354 is 3.8% of average load 0.301941 LDB: TIME 47826 LOAD: AVG 0.301941 MAX 0.322679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47826 LOAD: AVG 0.301941 MAX 0.322679 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47826 LOAD: AVG 0.301941 MAX 0.319638 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47826 LDB: =============== DONE WITH MIGRATION ================ 47826 Info: useSync: 1 useProxySync: 0 PRESSURE: 46503000 -143.846 -17.565 -288.198 -17.565 -270.12 -47.0898 -288.198 -47.0898 251.801 GPRESSURE: 46503000 -205.967 9.39016 -173.643 1.05952 -187.246 -139.949 -158.265 -120.584 265.775 PRESSAVG: 46503000 -17.4157 15.4981 -38.0109 15.4981 16.0317 24.9053 -38.0109 24.9053 -10.6347 GPRESSAVG: 46503000 -16.796 14.9711 -39.13 17.0752 14.4439 25.7067 -37.0777 23.9848 -11.151 TIMING: 46503000 CPU: 47824.6, 0.00891462/step Wall: 47824.6, 0.00891462/step, 8.65957 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46503000 1929.7552 10313.6842 6846.6769 86.4510 -67732.3742 -579.5382 0.0000 0.0000 21968.2408 -27167.1043 310.4443 -49135.3451 -26985.9155 310.1947 -54.0553 -42.4791 311316.5289 -4.0062 -4.5010 PRESSURE: 46503500 -248.001 -410.933 -414.349 -410.933 53.6154 72.4158 -414.349 72.4158 -525.93 GPRESSURE: 46503500 -114.824 -198.357 -364.876 -183.075 136.362 69.2164 -382.993 -127.475 -610.931 PRESSAVG: 46503500 -25.5659 4.86553 7.46495 4.86553 3.5234 -28.5091 7.46495 -28.5091 -10.724 GPRESSAVG: 46503500 -26.5505 6.52104 7.23219 6.40235 5.33008 -26.2808 7.59906 -26.9429 -9.70346 TIMING: 46503500 CPU: 47829, 0.00887278/step Wall: 47829, 0.00887278/step, 8.61769 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46503500 1854.4070 10234.7117 6830.0688 78.4998 -67516.8002 -659.9607 0.0000 0.0000 21976.1034 -27202.9702 310.5554 -49179.0736 -27029.9900 310.0559 -240.1052 -196.4644 312602.9867 -10.9221 -10.3080 PRESSURE: 46504000 176.383 122.99 12.5353 122.99 12.6637 -100.655 12.5353 -100.655 442.813 GPRESSURE: 46504000 98.0599 139.866 -220.684 33.4967 102.228 0.642597 8.44203 -119.112 508.772 PRESSAVG: 46504000 -42.6585 65.4749 -35.0473 65.4749 16.0025 -4.9406 -35.0473 -4.9406 -18.5189 GPRESSAVG: 46504000 -42.6461 65.046 -35.0793 65.9148 14.1174 -6.09841 -33.1539 -5.86894 -18.601 TIMING: 46504000 CPU: 47833.4, 0.00889833/step Wall: 47833.4, 0.00889833/step, 8.64126 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46504000 1849.2744 10237.2908 6897.0321 84.5792 -67832.3268 -328.3656 0.0000 0.0000 21993.8232 -27098.6927 310.8058 -49092.5159 -26925.6862 310.9595 210.6197 236.3531 312037.6808 -15.0583 -15.7099 PRESSURE: 46504500 136.446 -14.8606 373.8 -14.8606 -55.6837 -269.153 373.8 -269.153 -390.742 GPRESSURE: 46504500 137.517 58.8286 441.188 201.316 -45.1086 -274.129 298.811 -268.815 -292.783 PRESSAVG: 46504500 47.4133 50.941 -20.3527 50.941 0.617134 -25.1265 -20.3527 -25.1265 -3.74552 GPRESSAVG: 46504500 47.6436 49.1337 -19.1427 51.783 -0.827589 -24.8451 -19.9419 -25.1294 -4.23246 TIMING: 46504500 CPU: 47837.9, 0.00892837/step Wall: 47837.9, 0.00892837/step, 8.6692 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46504500 1852.3623 10353.9044 6884.3594 86.2648 -67681.7412 -753.0144 0.0000 0.0000 21919.7463 -27338.1184 309.7590 -49257.8647 -27174.2909 310.9823 -103.3265 -66.7917 311537.7220 14.7616 14.1945 LDB: ============= START OF LOAD BALANCING ============== 47839.8 LDB: ============== END OF LOAD BALANCING =============== 47839.8 LDB: =============== DONE WITH MIGRATION ================ 47839.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47840.2 LDB: Largest compute 2605 load 0.039677 is 13.2% of average load 0.300752 LDB: Average compute 0.011368 is 3.8% of average load 0.300752 LDB: TIME 47840.2 LOAD: AVG 0.300752 MAX 0.324291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47840.2 LOAD: AVG 0.300752 MAX 0.324291 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47840.2 LOAD: AVG 0.300752 MAX 0.31875 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47840.2 LDB: =============== DONE WITH MIGRATION ================ 47840.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46505000 WRITING COORDINATES TO RESTART FILE AT STEP 46505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46505000 -67.5864 -134.411 237 -134.411 107.916 -132.01 237 -132.01 179.909 GPRESSURE: 46505000 -59.124 52.7554 378.418 111.03 193.245 -225.452 214.969 -230.273 112.094 PRESSAVG: 46505000 -9.28085 11.4894 -0.318585 11.4894 38.3243 -54.3299 -0.318585 -54.3299 -7.56766 GPRESSAVG: 46505000 -9.25929 10.8276 -0.201287 9.16262 37.4713 -53.2035 2.89372 -54.4401 -8.05397 TIMING: 46505000 CPU: 47842.4, 0.00896003/step Wall: 47842.4, 0.00896003/step, 8.69869 hours remaining, 3762.855469 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: 46505000 1896.1554 10182.8467 6880.5906 87.2152 -67756.8011 -587.4192 0.0000 0.0000 21882.2252 -27415.1873 309.2288 -49297.4124 -27247.7112 309.8416 73.4128 82.0716 311146.4921 7.1586 6.7194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46505000 PRESSURE: 46505500 143.074 77.2449 -36.5415 77.2449 -281.669 251.389 -36.5415 251.389 129.425 GPRESSURE: 46505500 164.89 260.216 -57.2586 -63.2464 -253.69 106.591 -235.645 251.346 170.168 PRESSAVG: 46505500 -15.2744 -1.26646 20.0638 -1.26646 42.0338 -31.7898 20.0638 -31.7898 2.40671 GPRESSAVG: 46505500 -14.3425 0.992693 19.5308 -2.38512 42.2565 -32.6128 19.6347 -31.7834 2.79945 TIMING: 46505500 CPU: 47846.8, 0.00887571/step Wall: 47846.8, 0.00887571/step, 8.6156 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46505500 1826.9205 10305.0130 6805.8155 86.2689 -67829.3823 -609.3268 0.0000 0.0000 21784.3917 -27630.2994 307.8462 -49414.6911 -27463.6634 307.7220 -3.0563 27.1226 311334.3575 9.7220 10.2378 PRESSURE: 46506000 -423.565 -2.77544 -349.512 -2.77544 -338.322 -194.346 -349.512 -194.346 484.411 GPRESSURE: 46506000 -277.82 15.7878 -90.3738 -111.223 -301.35 -267.994 -348.687 -100.123 391.161 PRESSAVG: 46506000 -44.3231 -15.1833 -29.5023 -15.1833 26.9476 -64.4568 -29.5023 -64.4568 -30.4443 GPRESSAVG: 46506000 -44.1119 -15.6761 -29.0553 -13.9124 27.2143 -63.8148 -31.1378 -64.1855 -30.4747 TIMING: 46506000 CPU: 47851.3, 0.00896478/step Wall: 47851.3, 0.00896478/step, 8.70082 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46506000 1890.8697 10228.1396 6819.1100 86.3166 -67788.7938 -618.7260 0.0000 0.0000 21982.7638 -27400.3200 310.6495 -49383.0838 -27238.7438 308.6788 -92.4921 -62.6693 310944.3354 -15.9399 -15.7908 LDB: ============= START OF LOAD BALANCING ============== 47854.1 LDB: ============== END OF LOAD BALANCING =============== 47854.1 LDB: =============== DONE WITH MIGRATION ================ 47854.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47854.5 LDB: Largest compute 280 load 0.039618 is 13.2% of average load 0.300069 LDB: Average compute 0.011350 is 3.8% of average load 0.300069 LDB: TIME 47854.5 LOAD: AVG 0.300069 MAX 0.323279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47854.5 LOAD: AVG 0.300069 MAX 0.323279 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47854.5 LOAD: AVG 0.300069 MAX 0.317998 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47854.5 LDB: =============== DONE WITH MIGRATION ================ 47854.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46506500 454.097 329.673 156.094 329.673 401.47 45.0616 156.094 45.0616 102.741 GPRESSURE: 46506500 340.819 340.56 -26.714 281.563 604.464 106.633 30.9895 20.0119 135.574 PRESSAVG: 46506500 25.646 -28.405 -57.4465 -28.405 49.3922 34.6071 -57.4465 34.6071 37.2849 GPRESSAVG: 46506500 24.1978 -28.5736 -58.1895 -28.3705 50.3026 33.6695 -57.8602 33.0652 38.3201 TIMING: 46506500 CPU: 47855.8, 0.00901361/step Wall: 47855.8, 0.00901361/step, 8.74696 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46506500 1947.8516 10257.3688 6882.9721 91.0097 -68022.1190 -368.7671 0.0000 0.0000 21854.9348 -27356.7491 308.8431 -49211.6839 -27196.3120 309.9058 319.4359 360.2856 310708.3256 37.4410 37.6068 PRESSURE: 46507000 -2.37792 51.0062 202.245 51.0062 -613.566 -97.2533 202.245 -97.2533 -685.158 GPRESSURE: 46507000 -71.2689 144.717 282.954 136.246 -415.574 -47.7851 243.818 -69.3307 -728.172 PRESSAVG: 46507000 13.852 -6.7272 24.3148 -6.7272 -38.0151 -4.51895 24.3148 -4.51895 -20.7675 GPRESSAVG: 46507000 12.0131 -7.55216 25.9129 -6.61568 -36.6922 -4.99429 24.2846 -3.44014 -20.3332 TIMING: 46507000 CPU: 47860.3, 0.00894266/step Wall: 47860.3, 0.00894267/step, 8.67687 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46507000 1869.0146 10381.7770 6914.4487 84.1772 -67645.4013 -730.1913 0.0000 0.0000 21855.2840 -27270.8911 308.8481 -49126.1751 -27105.6641 309.5004 -433.7006 -405.0050 311758.9075 -14.9769 -15.0041 PRESSURE: 46507500 492.119 -210.977 -114.9 -210.977 412.745 -15.0839 -114.9 -15.0839 77.653 GPRESSURE: 46507500 373.465 -146.724 -81.4347 25.1724 471.952 -45.2509 -30.6991 181.487 267.359 PRESSAVG: 46507500 -63.1771 35.6845 23.9226 35.6845 74.6987 -36.5882 23.9226 -36.5882 -20.5733 GPRESSAVG: 46507500 -64.5337 36.3988 24.0665 34.0533 73.7602 -35.5139 23.5137 -37.3162 -19.8028 TIMING: 46507500 CPU: 47864.8, 0.00902085/step Wall: 47864.8, 0.00902085/step, 8.75148 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46507500 1893.2892 10315.4465 6882.5316 79.2221 -67929.3367 -572.4632 0.0000 0.0000 21948.3045 -27383.0059 310.1626 -49331.3104 -27220.6046 309.8143 327.5055 370.9253 310586.9749 -3.0173 -3.5254 LDB: ============= START OF LOAD BALANCING ============== 47868.6 LDB: ============== END OF LOAD BALANCING =============== 47868.6 LDB: =============== DONE WITH MIGRATION ================ 47868.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47868.9 LDB: Largest compute 280 load 0.038557 is 12.8% of average load 0.300801 LDB: Average compute 0.011333 is 3.8% of average load 0.300801 LDB: TIME 47868.9 LOAD: AVG 0.300801 MAX 0.325717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47868.9 LOAD: AVG 0.300801 MAX 0.325717 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47868.9 LOAD: AVG 0.300801 MAX 0.318603 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47868.9 LDB: =============== DONE WITH MIGRATION ================ 47868.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46508000 30.8118 377.731 -4.50787 377.731 -80.2717 -91.8055 -4.50787 -91.8055 -12.1839 GPRESSURE: 46508000 2.57097 271.552 -52.0138 399.719 -10.3855 -107.467 -131.093 21.9828 -61.5198 PRESSAVG: 46508000 9.39574 57.6062 -24.4014 57.6062 0.0769556 21.9134 -24.4014 21.9134 28.2131 GPRESSAVG: 46508000 8.4443 58.3469 -24.1157 54.3344 1.24878 21.3868 -26.2682 24.6644 27.7247 TIMING: 46508000 CPU: 47869.3, 0.00902382/step Wall: 47869.3, 0.00902383/step, 8.75311 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46508000 1900.0940 10321.1492 6856.6087 82.3318 -67814.9299 -504.1661 0.0000 0.0000 21892.0209 -27266.8914 309.3672 -49158.9123 -27098.6325 309.6987 -20.5479 -23.1115 311469.4720 12.5619 12.4726 PRESSURE: 46508500 512.324 -268.508 -70.0607 -268.508 530.952 -1.54044 -70.0607 -1.54044 -162.341 GPRESSURE: 46508500 449.597 -212.317 79.846 -83.4034 586.5 -4.63636 5.33422 51.6883 -77.8626 PRESSAVG: 46508500 -15.8024 16.6875 9.98032 16.6875 37.6856 53.8356 9.98032 53.8356 6.87692 GPRESSAVG: 46508500 -16.8566 15.8194 11.7114 19.5152 38.0148 53.6542 12.2069 51.687 8.17674 TIMING: 46508500 CPU: 47873.7, 0.00884684/step Wall: 47873.7, 0.00884684/step, 8.58021 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46508500 1864.8331 10273.6177 6863.9291 91.2594 -67999.1956 -496.8650 0.0000 0.0000 22013.5216 -27388.8997 311.0842 -49402.4212 -27207.6158 309.6519 293.6450 319.4116 310000.8278 9.5867 9.7783 PRESSURE: 46509000 26.9535 -7.15809 -65.4061 -7.15809 -118.286 16.8273 -65.4061 16.8273 221.123 GPRESSURE: 46509000 -9.73816 -53.2769 -95.1059 173.16 -85.5556 120.901 -79.3309 37.0871 262.543 PRESSAVG: 46509000 -47.701 42.3438 28.1824 42.3438 28.6276 -0.751612 28.1824 -0.751612 26.002 GPRESSAVG: 46509000 -46.4336 42.9207 28.2655 39.943 26.2319 -1.06908 25.781 0.247484 22.5249 TIMING: 46509000 CPU: 47878.2, 0.00889382/step Wall: 47878.2, 0.00889382/step, 8.62454 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46509000 1871.3154 10398.4304 6797.9707 85.1575 -67798.1675 -731.5036 0.0000 0.0000 21868.6946 -27508.1026 309.0376 -49376.7971 -27335.0173 309.1017 43.2632 55.7498 312029.4495 2.3095 0.7744 LDB: ============= START OF LOAD BALANCING ============== 47882.8 LDB: ============== END OF LOAD BALANCING =============== 47882.8 LDB: =============== DONE WITH MIGRATION ================ 47882.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47883.1 LDB: Largest compute 2605 load 0.037977 is 12.6% of average load 0.302189 LDB: Average compute 0.011395 is 3.8% of average load 0.302189 LDB: TIME 47883.1 LOAD: AVG 0.302189 MAX 0.32397 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47883.2 LOAD: AVG 0.302189 MAX 0.32397 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47883.2 LOAD: AVG 0.302189 MAX 0.319714 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47883.2 LDB: =============== DONE WITH MIGRATION ================ 47883.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46509500 86.7551 -248.812 -326.505 -248.812 -64.7098 40.1695 -326.505 40.1695 -80.9967 GPRESSURE: 46509500 107.308 -93.598 -159.897 -207.128 -157.212 142.98 -366.689 -101.33 106.394 PRESSAVG: 46509500 -27.7416 -7.04499 -6.30691 -7.04499 43.0626 -35.5972 -6.30691 -35.5972 9.39228 GPRESSAVG: 46509500 -26.5939 -5.95221 -8.15354 -6.91694 42.3691 -34.9079 -5.81295 -33.7777 10.5247 TIMING: 46509500 CPU: 47882.6, 0.00891971/step Wall: 47882.6, 0.00891971/step, 8.6484 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46509500 1891.6463 10325.6817 6888.9958 82.4408 -67920.1197 -636.2891 0.0000 0.0000 21965.6709 -27401.9733 310.4080 -49367.6442 -27229.3416 309.5966 -19.6505 18.8301 310293.2845 8.2378 8.7666 WRITING COORDINATES TO DCD FILE AT STEP 46510000 WRITING COORDINATES TO RESTART FILE AT STEP 46510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46510000 -71.6814 -291.379 42.6658 -291.379 -141.099 480.52 42.6658 480.52 -461.093 GPRESSURE: 46510000 -125.874 -158.594 101.382 -340.512 -17.9516 427.008 53.169 156.777 -466.996 PRESSAVG: 46510000 11.6857 8.2473 96.0715 8.2473 43.4884 21.6 96.0715 21.6 7.50383 GPRESSAVG: 46510000 10.9736 8.1046 97.6259 7.98866 44.6109 20.0668 94.6408 21.5049 7.92309 TIMING: 46510000 CPU: 47887.1, 0.00899646/step Wall: 47887.1, 0.00899646/step, 8.72157 hours remaining, 3762.855469 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: 46510000 1863.1411 10280.6708 6808.3896 75.4612 -67624.1935 -499.3647 0.0000 0.0000 21707.7517 -27388.1439 306.7632 -49095.8956 -27228.4148 309.3449 -224.6245 -203.6071 311267.5747 20.8927 21.1692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46510000 PRESSURE: 46510500 -116.808 277.55 169.393 277.55 152.319 418.316 169.393 418.316 -12.8589 GPRESSURE: 46510500 -110.266 343.213 197.79 293.987 153.064 473.213 298.84 395.321 16.2683 PRESSAVG: 46510500 -41.8099 32.0785 -5.83867 32.0785 10.6358 33.3694 -5.83867 33.3694 -19.9429 GPRESSAVG: 46510500 -43.3217 31.6724 -5.76504 33.6189 10.9229 33.827 -5.41955 33.2005 -20.669 TIMING: 46510500 CPU: 47891.6, 0.00893172/step Wall: 47891.6, 0.00893172/step, 8.65757 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46510500 1899.2922 10330.6080 6834.7073 88.9640 -67804.2896 -542.3554 0.0000 0.0000 22130.4072 -27062.6663 312.7360 -49193.0735 -26892.7664 310.7136 7.5506 19.6887 310688.2582 -17.0390 -17.6893 LDB: ============= START OF LOAD BALANCING ============== 47897.1 LDB: ============== END OF LOAD BALANCING =============== 47897.1 LDB: =============== DONE WITH MIGRATION ================ 47897.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47897.5 LDB: Largest compute 2605 load 0.037251 is 12.4% of average load 0.301137 LDB: Average compute 0.011360 is 3.8% of average load 0.301137 LDB: TIME 47897.5 LOAD: AVG 0.301137 MAX 0.33277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47897.5 LOAD: AVG 0.301137 MAX 0.33277 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47897.5 LOAD: AVG 0.301137 MAX 0.317829 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47897.5 LDB: =============== DONE WITH MIGRATION ================ 47897.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46511000 141.162 456.095 192.301 456.095 888.368 320.157 192.301 320.157 713.772 GPRESSURE: 46511000 351.808 294.724 287.642 392.354 809.961 225.241 246.648 309.171 555.178 PRESSAVG: 46511000 -37.1726 3.53607 -7.21718 3.53607 56.4639 2.87827 -7.21718 2.87827 -15.5776 GPRESSAVG: 46511000 -33.8619 6.0098 -6.76543 1.18463 54.084 2.67136 -7.50317 -0.0414862 -16.7221 TIMING: 46511000 CPU: 47896.1, 0.00892489/step Wall: 47896.1, 0.00892489/step, 8.64971 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46511000 1895.4033 10450.8410 6817.8656 86.1907 -68078.0534 -496.4756 0.0000 0.0000 21859.5980 -27464.6304 308.9090 -49324.2284 -27298.1802 310.6153 581.1007 572.3159 311226.3106 1.2379 1.1667 PRESSURE: 46511500 -304.631 27.8616 -167.603 27.8616 -156.592 -230.449 -167.603 -230.449 -1079.27 GPRESSURE: 46511500 -331.504 -5.76204 -320.021 -96.9551 -191.611 -258.992 31.4554 -86.5349 -952.347 PRESSAVG: 46511500 -7.16777 -29.7431 -22.878 -29.7431 36.3934 58.3901 -22.878 58.3901 8.50876 GPRESSAVG: 46511500 -7.73765 -30.4097 -24.9841 -28.4779 36.289 58.615 -22.9321 59.7793 9.09109 TIMING: 46511500 CPU: 47900.5, 0.00893303/step Wall: 47900.5, 0.00893303/step, 8.65635 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46511500 1956.1969 10393.4056 6864.3978 81.0019 -67767.0674 -559.3245 0.0000 0.0000 21968.7289 -27062.6608 310.4512 -49031.3897 -26904.2449 309.4060 -513.4975 -491.8206 312111.6170 12.5781 12.5475 PRESSURE: 46512000 -597.844 -467.96 68.7708 -467.96 403.946 -556.922 68.7708 -556.922 -646.229 GPRESSURE: 46512000 -484.857 -479.404 161.876 -343.707 224.138 -399.623 142.881 -310.718 -438.735 PRESSAVG: 46512000 -3.94429 9.29778 -55.7455 9.29778 -5.48973 84.1694 -55.7455 84.1694 19.7798 GPRESSAVG: 46512000 -2.9904 8.71429 -54.8794 9.95626 -5.83063 83.5666 -57.0029 83.5964 19.244 TIMING: 46512000 CPU: 47905, 0.00894436/step Wall: 47905, 0.00894436/step, 8.66609 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46512000 1904.4665 10336.4726 6806.2113 72.2303 -67407.8301 -859.7189 0.0000 0.0000 21886.1475 -27262.0208 309.2842 -49148.1683 -27091.5562 310.8247 -280.0422 -233.1515 311695.9775 3.4486 3.4743 PRESSURE: 46512500 -237.133 -11.7219 -97.8933 -11.7219 -250.128 141.568 -97.8933 141.568 -688.507 GPRESSURE: 46512500 -137.338 43.6488 -50.5508 -86.919 -318.629 196.154 -99.4586 296.437 -690.966 PRESSAVG: 46512500 40.69 15.8427 5.18463 15.8427 -16.8337 38.6334 5.18463 38.6334 0.450004 GPRESSAVG: 46512500 39.0211 13.8864 2.69155 15.4124 -15.0769 38.3427 5.90177 39.3928 1.26962 TIMING: 46512500 CPU: 47909.5, 0.00895183/step Wall: 47909.5, 0.00895183/step, 8.67208 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46512500 1834.0405 10358.9434 6859.1777 81.8349 -67263.3564 -902.2104 0.0000 0.0000 22011.9875 -27019.5828 311.0625 -49031.5703 -26849.6871 309.1506 -391.9227 -382.3111 311468.0549 8.1021 8.4046 LDB: ============= START OF LOAD BALANCING ============== 47911.4 LDB: ============== END OF LOAD BALANCING =============== 47911.4 LDB: =============== DONE WITH MIGRATION ================ 47911.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47911.8 LDB: Largest compute 2549 load 0.037384 is 12.4% of average load 0.301020 LDB: Average compute 0.011344 is 3.8% of average load 0.301020 LDB: TIME 47911.8 LOAD: AVG 0.30102 MAX 0.323258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47911.8 LOAD: AVG 0.30102 MAX 0.323258 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47911.8 LOAD: AVG 0.30102 MAX 0.318666 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47911.8 LDB: =============== DONE WITH MIGRATION ================ 47911.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46513000 -792.606 -205.75 48.1897 -205.75 -461.528 564.449 48.1897 564.449 -348.909 GPRESSURE: 46513000 -707.684 -345.087 122.769 -319.489 -543.646 477.079 -33.1986 407.759 -323.722 PRESSAVG: 46513000 -19.3164 12.9531 13.3628 12.9531 74.8273 48.194 13.3628 48.194 -1.55286 GPRESSAVG: 46513000 -18.6785 11.7754 13.5574 12.7583 73.7138 47.6494 13.3493 48.2983 -1.55271 TIMING: 46513000 CPU: 47914, 0.00896567/step Wall: 47914, 0.00896567/step, 8.68425 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46513000 1868.0832 10295.2492 6808.2059 97.5294 -67401.0097 -727.0737 0.0000 0.0000 21769.2652 -27289.7505 307.6325 -49059.0157 -27119.8182 309.2551 -534.3474 -525.0171 311011.5003 17.9860 17.8275 PRESSURE: 46513500 -95.9499 -181.183 158.234 -181.183 535.401 337.745 158.234 337.745 -526.525 GPRESSURE: 46513500 130.995 -334.759 221.075 -211.62 362.423 265.863 292.272 322.345 -409.133 PRESSAVG: 46513500 -57.5604 -28.8202 -11.6367 -28.8202 111.599 65.968 -11.6367 65.968 7.90332 GPRESSAVG: 46513500 -57.6129 -27.8587 -10.0275 -29.8465 111.806 68.2999 -10.8747 62.1747 6.73225 TIMING: 46513500 CPU: 47918.4, 0.00897573/step Wall: 47918.4, 0.00897573/step, 8.69275 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46513500 1865.8395 10209.4809 6820.4468 71.0240 -67866.3312 -430.2979 0.0000 0.0000 22061.3053 -27268.5326 311.7594 -49329.8379 -27087.3692 309.6623 -29.0245 28.0952 311190.1878 20.6472 20.3085 PRESSURE: 46514000 373.036 -306.662 -470.243 -306.662 857.902 -291.629 -470.243 -291.629 -3.35803 GPRESSURE: 46514000 215.898 -108.61 -313.084 -310.688 1088.97 -220.51 -440.921 -7.18135 62.3334 PRESSAVG: 46514000 -95.1102 17.8519 40.0052 17.8519 157.137 -42.6642 40.0052 -42.6642 4.78673 GPRESSAVG: 46514000 -93.8701 16.9108 36.7736 17.9386 156.462 -42.4289 42.3685 -41.7288 5.44832 TIMING: 46514000 CPU: 47922.9, 0.00895309/step Wall: 47922.9, 0.00895309/step, 8.66958 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46514000 1819.5504 10335.9405 6871.3627 74.5877 -68005.9953 -615.0715 0.0000 0.0000 21883.0279 -27636.5976 309.2401 -49519.6255 -27468.0984 308.9460 409.1934 455.7336 310391.3004 22.2713 22.6802 LDB: ============= START OF LOAD BALANCING ============== 47925.8 LDB: ============== END OF LOAD BALANCING =============== 47925.8 LDB: =============== DONE WITH MIGRATION ================ 47925.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47926.1 LDB: Largest compute 116 load 0.037256 is 12.4% of average load 0.300584 LDB: Average compute 0.011353 is 3.8% of average load 0.300584 LDB: TIME 47926.1 LOAD: AVG 0.300584 MAX 0.330415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47926.1 LOAD: AVG 0.300584 MAX 0.330415 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47926.1 LOAD: AVG 0.300584 MAX 0.318515 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47926.1 LDB: =============== DONE WITH MIGRATION ================ 47926.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46514500 -702.97 3.51915 -19.6503 3.51915 -984.945 -33.7838 -19.6503 -33.7838 -759.665 GPRESSURE: 46514500 -882.832 74.2775 18.9403 -52.6056 -759.551 -215.931 120.994 78.2183 -712.576 PRESSAVG: 46514500 -56.1239 -29.1642 26.6152 -29.1642 67.407 -23.3756 26.6152 -23.3756 -11.3332 GPRESSAVG: 46514500 -57.0284 -28.3621 26.9393 -29.0748 67.2241 -22.4067 25.4739 -23.5248 -9.89314 TIMING: 46514500 CPU: 47927.4, 0.00892545/step Wall: 47927.4, 0.00892546/step, 8.64158 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46514500 1912.9854 10274.0343 6822.2338 80.7877 -67523.7396 -870.7780 0.0000 0.0000 21782.3277 -27522.1487 307.8171 -49304.4763 -27354.3550 308.3502 -815.8599 -784.9864 313153.2089 -0.0167 0.1009 PRESSURE: 46515000 617.617 -346.751 -21.0863 -346.751 535.199 -57.1731 -21.0863 -57.1731 16.5865 GPRESSURE: 46515000 639.929 -218.901 -67.4899 -540.03 457.93 -73.9162 35.5144 -18.4343 78.2853 PRESSAVG: 46515000 -95.623 18.6541 7.16986 18.6541 83.0349 15.7133 7.16986 15.7133 4.72369 GPRESSAVG: 46515000 -96.2306 17.6279 7.04325 19.1547 82.4122 16.2275 5.40768 13.6582 5.03841 TIMING: 46515000 CPU: 47931.8, 0.00889409/step Wall: 47931.8, 0.00889409/step, 8.60998 hours remaining, 3762.855469 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: 46515000 1901.6792 10298.2565 6813.5785 80.0612 -67869.8811 -408.3556 0.0000 0.0000 21719.3684 -27465.2929 306.9274 -49184.6613 -27290.8161 307.5490 389.8009 392.0481 310670.7879 -2.6215 -2.9267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46515000 WRITING COORDINATES TO DCD FILE AT STEP 46515000 WRITING COORDINATES TO RESTART FILE AT STEP 46515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46515500 -489.856 -111.39 -281.649 -111.39 259.215 -82.7958 -281.649 -82.7958 -618.982 GPRESSURE: 46515500 -452.117 -260.638 -166.328 5.37452 214.117 -67.8683 -200.343 -77.5105 -520.427 PRESSAVG: 46515500 -21.6798 18.0945 37.2149 18.0945 40.3929 29.102 37.2149 29.102 2.84667 GPRESSAVG: 46515500 -20.9944 19.1967 35.6016 19.0007 41.3052 26.9917 37.4338 30.1628 2.07006 TIMING: 46515500 CPU: 47936.3, 0.00894671/step Wall: 47936.3, 0.00894671/step, 8.65967 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46515500 1809.0786 10461.4857 6866.3474 73.3053 -67548.3096 -788.3709 0.0000 0.0000 21767.5446 -27358.9189 307.6082 -49126.4635 -27184.8562 309.5186 -283.2077 -252.8088 311375.4925 7.1866 7.4603 LDB: ============= START OF LOAD BALANCING ============== 47940 LDB: ============== END OF LOAD BALANCING =============== 47940 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47940 LDB: ============= START OF LOAD BALANCING ============== 47940.4 LDB: Largest compute 2505 load 0.036191 is 12.0% of average load 0.300541 LDB: Average compute 0.011374 is 3.8% of average load 0.300541 LDB: TIME 47940.4 LOAD: AVG 0.300541 MAX 0.325025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47940.4 LOAD: AVG 0.300541 MAX 0.325025 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47940.4 LOAD: AVG 0.300541 MAX 0.318539 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47940.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47940.4 PRESSURE: 46516000 71.4688 -144.877 -606.105 -144.877 -341.427 -110.417 -606.105 -110.417 -36.1814 GPRESSURE: 46516000 90.4529 -323.96 -641.401 -258.324 -344.961 -153.627 -267.278 15.5368 -47.8636 PRESSAVG: 46516000 -13.5464 -10.212 -31.5502 -10.212 -2.31829 37.3556 -31.5502 37.3556 -26.3322 GPRESSAVG: 46516000 -14.0497 -9.87759 -31.3265 -11.1527 -2.74638 37.7513 -32.01 35.6635 -24.2223 TIMING: 46516000 CPU: 47940.8, 0.00892789/step Wall: 47940.8, 0.00892789/step, 8.64021 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46516000 1848.3960 10279.8275 6848.9533 79.4319 -67787.9965 -497.9719 0.0000 0.0000 21816.0530 -27413.3067 308.2937 -49229.3597 -27233.3031 309.4830 -102.0466 -100.7905 312278.7064 -14.0656 -13.6728 PRESSURE: 46516500 -129.489 63.1527 -64.9556 63.1527 220.027 -1.01745 -64.9556 -1.01745 82.987 GPRESSURE: 46516500 -124.886 -45.1454 -143.968 -16.971 398.64 -24.0363 -3.34632 -76.0818 -50.4985 PRESSAVG: 46516500 -3.76817 -77.6479 -21.1321 -77.6479 43.8678 -3.57677 -21.1321 -3.57677 -19.6171 GPRESSAVG: 46516500 -2.48311 -77.4969 -22.1424 -76.5349 42.2002 -4.09753 -21.6168 -2.96285 -19.6949 TIMING: 46516500 CPU: 47945.2, 0.00889037/step Wall: 47945.2, 0.00889037/step, 8.60267 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46516500 1869.1808 10263.6024 6878.1137 85.5229 -67940.4495 -503.7614 0.0000 0.0000 21774.6785 -27573.1127 307.7090 -49347.7911 -27407.7390 308.2003 57.8414 74.4187 310803.2038 6.8275 6.6741 PRESSURE: 46517000 351.105 201.552 -292.253 201.552 63.316 -129.96 -292.253 -129.96 -29.9081 GPRESSURE: 46517000 386.003 104.699 -209.299 144.7 136.88 -121.036 -130.403 -13.0711 -33.8502 PRESSAVG: 46517000 16.9848 -68.1498 -15.6216 -68.1498 10.1455 -18.648 -15.6216 -18.648 10.2978 GPRESSAVG: 46517000 17.6135 -67.1623 -15.0975 -69.5076 10.3005 -18.3945 -15.6249 -20.0339 11.6752 TIMING: 46517000 CPU: 47949.7, 0.00888207/step Wall: 47949.7, 0.00888207/step, 8.5934 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46517000 1826.1765 10303.8007 6829.1488 80.8748 -67778.3141 -570.0023 0.0000 0.0000 21950.2778 -27358.0378 310.1905 -49308.3156 -27188.8529 309.0553 128.1710 163.0111 311076.1642 12.4760 13.1964 LDB: ============= START OF LOAD BALANCING ============== 47954.3 LDB: ============== END OF LOAD BALANCING =============== 47954.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 47954.3 LDB: ============= START OF LOAD BALANCING ============== 47954.6 LDB: Largest compute 2549 load 0.037542 is 12.5% of average load 0.301273 LDB: Average compute 0.011374 is 3.8% of average load 0.301273 LDB: TIME 47954.6 LOAD: AVG 0.301273 MAX 0.321102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47954.6 LOAD: AVG 0.301273 MAX 0.321102 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47954.6 LOAD: AVG 0.301273 MAX 0.318985 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47954.6 LDB: =============== DONE WITH MIGRATION ================ 47954.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46517500 236.758 453.487 5.76571 453.487 245.239 -183.808 5.76571 -183.808 -238.287 GPRESSURE: 46517500 -43.361 373.891 -26.7873 373.335 382.758 -315.038 -327.69 -257.466 -68.9509 PRESSAVG: 46517500 -38.4189 -25.6369 37.7357 -25.6369 6.53229 -56.1187 37.7357 -56.1187 16.1318 GPRESSAVG: 46517500 -37.4047 -24.9732 39.3207 -24.4235 6.82989 -56.6284 36.6039 -54.7901 17.0887 TIMING: 46517500 CPU: 47954.1, 0.00894967/step Wall: 47954.1, 0.00894967/step, 8.65756 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46517500 1924.2341 10382.5078 6845.5082 74.3366 -67764.3767 -486.9876 0.0000 0.0000 21869.3031 -27155.4744 309.0462 -49024.7775 -26996.4906 309.2023 81.2368 90.1486 311567.2792 -5.2516 -4.4954 PRESSURE: 46518000 -139.541 -622.07 40.4568 -622.07 207.011 26.1184 40.4568 26.1184 174.628 GPRESSURE: 46518000 -60.025 -504.736 168.494 -526.443 198.03 63.494 -86.4445 58.883 139.683 PRESSAVG: 46518000 -46.2219 -5.00421 78.7558 -5.00421 53.1279 59.4834 78.7558 59.4834 -4.40743 GPRESSAVG: 46518000 -44.6895 -5.41069 75.0914 -4.59553 55.671 58.7176 80.2973 60.0038 -4.77362 TIMING: 46518000 CPU: 47958.6, 0.00894898/step Wall: 47958.6, 0.00894898/step, 8.65565 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46518000 1842.8961 10396.5746 6845.0267 79.1236 -67777.9831 -610.8089 0.0000 0.0000 22051.3578 -27173.8132 311.6189 -49225.1710 -27001.8765 310.6807 80.6995 92.5627 311402.1531 0.8329 2.0693 PRESSURE: 46518500 -23.0346 -172.706 107.501 -172.706 -664.902 6.76061 107.501 6.76061 -530.948 GPRESSURE: 46518500 3.44289 102.083 272.1 -270.419 -679.738 155.743 112.456 7.85615 -478.437 PRESSAVG: 46518500 -35.5431 25.0478 -60.0447 25.0478 26.6246 7.79597 -60.0447 7.79597 12.507 GPRESSAVG: 46518500 -36.2068 24.5604 -58.0993 23.4259 26.0534 9.99485 -62.3234 7.35393 13.9475 TIMING: 46518500 CPU: 47963.1, 0.00898156/step Wall: 47963.1, 0.00898156/step, 8.68592 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46518500 1886.4256 10251.6350 6811.8662 80.3332 -67588.3544 -693.5758 0.0000 0.0000 21785.7792 -27465.8911 307.8658 -49251.6702 -27293.5456 310.3268 -406.2949 -384.9106 311594.2833 1.1962 1.2647 LDB: ============= START OF LOAD BALANCING ============== 47968.6 LDB: ============== END OF LOAD BALANCING =============== 47968.6 LDB: =============== DONE WITH MIGRATION ================ 47968.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47969 LDB: Largest compute 116 load 0.037935 is 12.6% of average load 0.301102 LDB: Average compute 0.011370 is 3.8% of average load 0.301102 LDB: TIME 47969 LOAD: AVG 0.301102 MAX 0.326679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47969 LOAD: AVG 0.301102 MAX 0.326679 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47969 LOAD: AVG 0.301102 MAX 0.317586 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47969 LDB: =============== DONE WITH MIGRATION ================ 47969 Info: useSync: 1 useProxySync: 0 PRESSURE: 46519000 -279.557 -337.032 -186.152 -337.032 218.906 362.203 -186.152 362.203 470.162 GPRESSURE: 46519000 -149.588 -230.147 -311.263 -354.166 140.013 195.53 -194.461 405.922 457.649 PRESSAVG: 46519000 1.04682 7.4404 36.1533 7.4404 -36.6967 7.31085 36.1533 7.31085 -7.74577 GPRESSAVG: 46519000 0.830011 6.64049 36.0306 6.57027 -35.7543 8.53269 35.8644 6.33491 -9.13263 TIMING: 46519000 CPU: 47967.6, 0.00895387/step Wall: 47967.6, 0.00895387/step, 8.65789 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46519000 1903.0283 10418.8199 6843.5185 91.3211 -67590.2819 -644.5931 0.0000 0.0000 21958.8852 -27019.3020 310.3121 -48978.1872 -26857.0410 310.2150 136.5035 149.3579 311078.2090 -14.4652 -14.6856 PRESSURE: 46519500 -164.333 -7.93359 -667.764 -7.93359 387.137 -517.87 -667.764 -517.87 708.072 GPRESSURE: 46519500 -96.0737 136.823 -652.781 7.21022 481.274 -412.481 -438.68 -365.916 548.265 PRESSAVG: 46519500 12.3165 7.97279 10.8717 7.97279 3.417 -31.5537 10.8717 -31.5537 -5.46549 GPRESSAVG: 46519500 11.2279 8.0485 9.88053 8.80304 4.85482 -30.6554 13.0494 -31.6049 -5.5903 TIMING: 46519500 CPU: 47972.1, 0.00896713/step Wall: 47972.1, 0.00896713/step, 8.66947 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46519500 1839.9812 10449.3183 6790.3040 85.9531 -67894.6543 -600.5065 0.0000 0.0000 22067.1551 -27262.4491 311.8421 -49329.6042 -27086.6821 310.6059 310.2921 311.1553 310144.8113 3.4227 3.4975 WRITING COORDINATES TO DCD FILE AT STEP 46520000 WRITING COORDINATES TO RESTART FILE AT STEP 46520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46520000 -753.954 -313.38 -595.464 -313.38 -353.088 -64.4016 -595.464 -64.4016 -432.935 GPRESSURE: 46520000 -662.588 -277.261 -448.517 -294.925 -349.378 -99.6282 -455.654 -292.001 -414.65 PRESSAVG: 46520000 -48.3927 -23.1333 4.99036 -23.1333 38.4314 10.1238 4.99036 10.1238 -19.462 GPRESSAVG: 46520000 -46.8083 -22.7876 4.43683 -22.1223 38.0455 12.0406 3.92814 11.2437 -19.2199 TIMING: 46520000 CPU: 47976.5, 0.00891905/step Wall: 47976.5, 0.00891905/step, 8.62175 hours remaining, 3762.855469 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: 46520000 1902.8458 10471.2694 6852.0019 83.2596 -67574.4303 -697.7506 0.0000 0.0000 22029.2719 -26933.5324 311.3068 -48962.8043 -26764.9518 311.0274 -513.3256 -475.5387 312435.5413 -9.8078 -9.3276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46520000 WRITING VELOCITIES TO RESTART FILE AT STEP 46520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46520500 361.027 17.4912 373.758 17.4912 254.149 -199.093 373.758 -199.093 378.306 GPRESSURE: 46520500 363.501 96.8245 205.243 -204.405 236.236 -102.563 339.754 -219.685 363.021 PRESSAVG: 46520500 -10.7873 -66.2268 29.2092 -66.2268 17.0757 -15.0664 29.2092 -15.0664 5.30085 GPRESSAVG: 46520500 -10.0605 -64.702 27.8803 -66.2074 15.6387 -17.9502 30.0615 -12.7821 5.46787 TIMING: 46520500 CPU: 47981, 0.00897727/step Wall: 47981, 0.00897726/step, 8.67677 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46520500 1847.5941 10428.2578 6871.3937 84.5707 -68106.6667 -395.6794 0.0000 0.0000 22001.6292 -27268.9006 310.9161 -49270.5298 -27097.3081 311.0479 331.1608 320.9193 311461.1329 3.8631 3.6820 LDB: ============= START OF LOAD BALANCING ============== 47983 LDB: ============== END OF LOAD BALANCING =============== 47983 LDB: =============== DONE WITH MIGRATION ================ 47983 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47983.3 LDB: Largest compute 86 load 0.036017 is 12.0% of average load 0.299729 LDB: Average compute 0.011318 is 3.8% of average load 0.299729 LDB: TIME 47983.3 LOAD: AVG 0.299729 MAX 0.324705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47983.3 LOAD: AVG 0.299729 MAX 0.324705 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47983.3 LOAD: AVG 0.299729 MAX 0.317236 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47983.3 LDB: =============== DONE WITH MIGRATION ================ 47983.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46521000 236.961 262.645 473.695 262.645 120.218 -447.538 473.695 -447.538 57.3634 GPRESSURE: 46521000 312.396 175.976 486.25 227.292 149.075 -444.792 662.957 -137.472 4.73225 PRESSAVG: 46521000 -28.3205 59.5882 37.1059 59.5882 47.3068 -62.6721 37.1059 -62.6721 21.0261 GPRESSAVG: 46521000 -27.6483 59.9663 38.5215 58.3763 47.2567 -64.3644 37.2216 -61.1243 21.4178 TIMING: 46521000 CPU: 47985.5, 0.00900714/step Wall: 47985.5, 0.00900714/step, 8.7044 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46521000 1941.8671 10477.0900 6734.0680 84.1456 -68255.5641 -280.1993 0.0000 0.0000 22250.7995 -27047.7932 314.4373 -49298.5927 -26872.4706 311.7588 138.1810 155.4014 309737.2425 13.3375 13.6754 PRESSURE: 46521500 179.923 -28.3337 27.8098 -28.3337 -322.482 -508.896 27.8098 -508.896 220.058 GPRESSURE: 46521500 292.549 -4.47589 133.55 -114.248 -375.729 -483.285 -12.9603 -504.086 157.483 PRESSAVG: 46521500 46.4967 19.1111 33.4223 19.1111 -14.6738 -21.5342 33.4223 -21.5342 -4.19856 GPRESSAVG: 46521500 45.6547 19.7524 33.6683 20.2833 -13.8503 -20.5547 34.2022 -20.391 -2.42746 TIMING: 46521500 CPU: 47990, 0.00896919/step Wall: 47990, 0.00896919/step, 8.66648 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46521500 1900.1116 10302.6071 6805.0429 80.0310 -68226.4441 -373.4087 0.0000 0.0000 22098.1355 -27413.9247 312.2799 -49512.0603 -27242.7156 311.2871 25.8329 24.7679 310640.5060 9.2081 9.7923 PRESSURE: 46522000 -1044.22 -97.6028 73.0553 -97.6028 -255.209 159.85 73.0553 159.85 -45.13 GPRESSURE: 46522000 -848.482 225.022 13.4431 -137.272 -249.58 159.06 46.6201 107.228 -175.549 PRESSAVG: 46522000 6.72696 -55.7653 41.316 -55.7653 -23.3944 29.1123 41.316 29.1123 7.31039 GPRESSAVG: 46522000 7.70493 -53.7277 41.135 -55.2278 -22.2152 29.8546 42.3798 26.6098 5.81629 TIMING: 46522000 CPU: 47994.5, 0.00893752/step Wall: 47994.5, 0.00893752/step, 8.63464 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46522000 1862.3964 10420.3295 6782.1186 76.4813 -67960.9430 -534.5409 0.0000 0.0000 21986.2174 -27367.9407 310.6983 -49354.1581 -27191.5041 309.1882 -448.1863 -424.5370 310632.8528 -3.1190 -2.8980 LDB: ============= START OF LOAD BALANCING ============== 47997.3 LDB: ============== END OF LOAD BALANCING =============== 47997.3 LDB: =============== DONE WITH MIGRATION ================ 47997.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 47997.7 LDB: Largest compute 2605 load 0.037571 is 12.5% of average load 0.299804 LDB: Average compute 0.011362 is 3.8% of average load 0.299804 LDB: TIME 47997.7 LOAD: AVG 0.299804 MAX 0.332237 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 47997.7 LOAD: AVG 0.299804 MAX 0.332237 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 47997.7 LOAD: AVG 0.299804 MAX 0.317633 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 47997.7 LDB: =============== DONE WITH MIGRATION ================ 47997.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46522500 -695.192 -238.215 -567.882 -238.215 74.18 20.8383 -567.882 20.8383 -133.579 GPRESSURE: 46522500 -570.47 -189.952 -506.031 -360.058 44.3254 -95.7482 -522.725 76.9782 -150.209 PRESSAVG: 46522500 -38.1961 -14.4239 -3.7382 -14.4239 32.1296 41.0161 -3.7382 41.0161 17.0836 GPRESSAVG: 46522500 -39.7727 -16.9061 -2.4726 -14.0465 35.4065 41.2737 -3.58648 43.025 17.0188 TIMING: 46522500 CPU: 47999, 0.00899027/step Wall: 47999, 0.00899027/step, 8.68435 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46522500 1863.2795 10397.3527 6819.6833 82.3296 -67455.6993 -829.1675 0.0000 0.0000 21862.0874 -27260.1344 308.9442 -49122.2218 -27088.0263 310.0227 -251.5303 -225.4513 309864.7595 3.6723 4.2175 PRESSURE: 46523000 460.311 133.653 73.2421 133.653 -512.219 252.044 73.2421 252.044 230.746 GPRESSURE: 46523000 242.75 -45.5208 67.88 334.214 -317.625 304.585 -129.558 66.8647 267.883 PRESSAVG: 46523000 -9.1895 38.9038 46.2434 38.9038 8.6992 27.9405 46.2434 27.9405 -4.73287 GPRESSAVG: 46523000 -7.91892 38.8667 46.6132 38.0723 7.39267 26.1253 45.487 27.1016 -4.55524 TIMING: 46523000 CPU: 48003.4, 0.00889011/step Wall: 48003.4, 0.00889011/step, 8.58636 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46523000 1832.3927 10293.4506 6836.7523 84.4085 -67750.0362 -661.7625 0.0000 0.0000 21907.9238 -27456.8708 309.5919 -49364.7946 -27277.8889 309.6600 59.6125 64.3360 310264.8788 -1.7411 -1.6938 PRESSURE: 46523500 -542.347 400.636 189.99 400.636 17.2017 263.154 189.99 263.154 336.483 GPRESSURE: 46523500 -282.419 386.45 156.102 483.86 -114.572 285.401 149.134 86.6965 307.443 PRESSAVG: 46523500 14.0533 53.1368 -48.366 53.1368 31.304 28.5257 -48.366 28.5257 13.3125 GPRESSAVG: 46523500 13.1213 52.5812 -48.3984 53.7315 34.1285 29.9884 -48.1535 30.7727 14.5075 TIMING: 46523500 CPU: 48007.9, 0.00892042/step Wall: 48007.9, 0.00892042/step, 8.6144 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46523500 1855.7549 10174.3097 6863.2697 103.5802 -67532.0612 -658.5705 0.0000 0.0000 21758.6269 -27435.0902 307.4821 -49193.7171 -27263.3298 309.1147 -62.8873 -29.8493 311465.8422 19.5566 20.5857 LDB: ============= START OF LOAD BALANCING ============== 48011.6 LDB: ============== END OF LOAD BALANCING =============== 48011.6 LDB: =============== DONE WITH MIGRATION ================ 48011.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48012 LDB: Largest compute 143 load 0.037646 is 12.5% of average load 0.300569 LDB: Average compute 0.011341 is 3.8% of average load 0.300569 LDB: TIME 48012 LOAD: AVG 0.300569 MAX 0.322081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48012 LOAD: AVG 0.300569 MAX 0.322081 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48012 LOAD: AVG 0.300569 MAX 0.317682 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48012 LDB: =============== DONE WITH MIGRATION ================ 48012 Info: useSync: 1 useProxySync: 0 PRESSURE: 46524000 -20.3822 -235.955 -236.598 -235.955 -691.283 383.465 -236.598 383.465 162.892 GPRESSURE: 46524000 -71.8263 -159.42 -56.6411 -25.3262 -742.12 409.904 -172.59 224.141 283.649 PRESSAVG: 46524000 -38.909 -43.9773 -33.3079 -43.9773 8.11694 25.9117 -33.3079 25.9117 13.7775 GPRESSAVG: 46524000 -38.2749 -43.3938 -31.6029 -44.9883 9.20783 24.7788 -33.4929 24.6031 13.0601 TIMING: 46524000 CPU: 48012.3, 0.00895829/step Wall: 48012.3, 0.0089583/step, 8.64973 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46524000 1900.0928 10373.3089 6901.2234 86.7488 -67717.8069 -596.5729 0.0000 0.0000 21812.4554 -27240.5504 308.2428 -49053.0058 -27080.5174 309.2883 -182.9244 -176.7658 311367.0960 -5.6715 -5.3357 PRESSURE: 46524500 328.342 -283.519 -47.7623 -283.519 21.5789 -58.7457 -47.7623 -58.7457 -5.90901 GPRESSURE: 46524500 165.463 -235.144 -89.7706 -111.891 140.507 -266.35 -113.926 -20.4985 55.4895 PRESSAVG: 46524500 -40.4896 -10.5812 -27.4834 -10.5812 59.0829 -9.84799 -27.4834 -9.84799 5.85931 GPRESSAVG: 46524500 -44.026 -11.8547 -28.0385 -9.47375 58.1737 -9.23218 -25.4073 -8.14964 7.99973 TIMING: 46524500 CPU: 48016.8, 0.00891724/step Wall: 48016.8, 0.00891724/step, 8.60885 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46524500 1839.0173 10548.2642 6895.9042 77.2747 -67753.1511 -687.5109 0.0000 0.0000 21893.2741 -27186.9275 309.3849 -49080.2016 -27013.4789 309.8772 114.6708 120.4865 310561.0902 8.1509 7.3825 PRESSURE: 46525000 -533.062 266.68 -6.2132 266.68 -114.942 320.394 -6.2132 320.394 -419.68 GPRESSURE: 46525000 -522.866 447.617 182.142 125.118 -85.18 255.896 147.287 262.079 -473.389 PRESSAVG: 46525000 -68.1445 16.6636 12.6905 16.6636 50.5522 1.84579 12.6905 1.84579 2.45975 GPRESSAVG: 46525000 -67.3414 17.7256 15.4851 16.9508 50.3035 -0.325763 12.4752 -0.143734 3.26862 TIMING: 46525000 CPU: 48021.3, 0.00895327/step Wall: 48021.3, 0.00895327/step, 8.6424 hours remaining, 3762.855469 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: 46525000 1884.6702 10366.7479 6843.1515 100.1111 -67487.5274 -783.8473 0.0000 0.0000 21998.4647 -27078.2293 310.8714 -49076.6941 -26905.9373 311.4270 -355.8946 -360.4784 311219.9287 -5.0442 -4.5897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46525000 WRITING COORDINATES TO DCD FILE AT STEP 46525000 WRITING COORDINATES TO RESTART FILE AT STEP 46525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46525000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 48025.9 LDB: ============== END OF LOAD BALANCING =============== 48025.9 LDB: =============== DONE WITH MIGRATION ================ 48025.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48026.3 LDB: Largest compute 109 load 0.036672 is 12.2% of average load 0.300973 LDB: Average compute 0.011328 is 3.8% of average load 0.300973 LDB: TIME 48026.3 LOAD: AVG 0.300973 MAX 0.328605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48026.3 LOAD: AVG 0.300973 MAX 0.328605 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48026.3 LOAD: AVG 0.300973 MAX 0.318807 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48026.3 LDB: =============== DONE WITH MIGRATION ================ 48026.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46525500 76.3811 210.43 213.527 210.43 -41.9635 61.1613 213.527 61.1613 196.208 GPRESSURE: 46525500 118.13 304.187 305.797 184.344 -9.61215 100.255 252.719 -78.7948 205.198 PRESSAVG: 46525500 -0.45096 124.937 42.1608 124.937 16.8155 6.4821 42.1608 6.4821 -0.799745 GPRESSAVG: 46525500 -0.303802 124.892 41.6551 122.111 16.8925 5.864 42.13 6.29869 -1.38747 TIMING: 46525500 CPU: 48025.8, 0.00904742/step Wall: 48025.8, 0.00904742/step, 8.73201 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46525500 1860.9920 10165.4104 6826.8852 84.5694 -67692.6000 -477.2011 0.0000 0.0000 22171.3342 -27060.6099 313.3143 -49231.9440 -26884.0249 310.1025 76.8752 104.5722 311774.4959 5.1883 5.0671 PRESSURE: 46526000 353.293 -35.8123 -77.4217 -35.8123 -220.243 -1.15965 -77.4217 -1.15965 -144.501 GPRESSURE: 46526000 227.404 58.2738 -28.2173 -48.5882 23.1473 -123.445 22.332 -33.9901 -170.919 PRESSAVG: 46526000 -49.2796 19.0875 -25.0973 19.0875 17.3604 57.0925 -25.0973 57.0925 6.98849 GPRESSAVG: 46526000 -47.1578 20.1336 -26.0942 21.2655 17.9979 57.6781 -25.2397 57.1465 6.2276 TIMING: 46526000 CPU: 48030.3, 0.00895632/step Wall: 48030.3, 0.00895632/step, 8.64285 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46526000 1863.1274 10426.2821 6855.1839 75.3995 -67645.5612 -553.2884 0.0000 0.0000 22041.4637 -26937.3930 311.4791 -48978.8568 -26770.9019 310.6881 -3.8171 26.5442 311977.6706 -8.3103 -7.6441 PRESSURE: 46526500 255.181 -238.557 38.5129 -238.557 426.659 -63.6126 38.5129 -63.6126 9.92166 GPRESSURE: 46526500 335.943 -251.825 67.9514 -125.339 539.51 -0.52598 47.9148 -77.4294 -105.643 PRESSAVG: 46526500 -13.1056 92.5494 -50.4869 92.5494 -6.47941 -10.9369 -50.4869 -10.9369 -16.9807 GPRESSAVG: 46526500 -12.6622 89.7507 -49.153 92.6057 -5.36605 -12.497 -50.557 -11.9559 -17.9441 TIMING: 46526500 CPU: 48034.8, 0.00896197/step Wall: 48034.8, 0.00896197/step, 8.64706 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46526500 1893.4073 10290.1213 6866.9322 78.2866 -67370.5261 -702.3878 0.0000 0.0000 21967.7586 -26976.4078 310.4375 -48944.1664 -26797.3520 311.3794 230.5871 256.6033 310373.4356 -12.1886 -11.9908 LDB: ============= START OF LOAD BALANCING ============== 48040.3 LDB: ============== END OF LOAD BALANCING =============== 48040.3 LDB: =============== DONE WITH MIGRATION ================ 48040.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48040.6 LDB: Largest compute 2536 load 0.036134 is 11.9% of average load 0.302751 LDB: Average compute 0.011394 is 3.8% of average load 0.302751 LDB: TIME 48040.6 LOAD: AVG 0.302751 MAX 0.333687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48040.6 LOAD: AVG 0.302751 MAX 0.333687 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48040.6 LOAD: AVG 0.302751 MAX 0.320693 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48040.7 LDB: =============== DONE WITH MIGRATION ================ 48040.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46527000 -168.867 184.115 -38.9209 184.115 41.4181 -266.649 -38.9209 -266.649 -4.05015 GPRESSURE: 46527000 -54.8326 219.125 -14.272 174.279 87.276 -146.36 8.41207 -155.759 -50.6883 PRESSAVG: 46527000 -49.5905 10.2576 62.714 10.2576 28.7912 72.1425 62.714 72.1425 -27.2478 GPRESSAVG: 46527000 -48.668 11.8213 62.6924 7.49952 26.8865 71.3155 63.3864 69.9246 -27.2957 TIMING: 46527000 CPU: 48039.2, 0.00897131/step Wall: 48039.2, 0.00897131/step, 8.65482 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46527000 1890.7148 10372.5140 6864.9835 75.3356 -67582.5422 -629.3295 0.0000 0.0000 21927.3745 -27080.9492 309.8668 -49008.3237 -26907.3640 311.1452 -43.8331 -6.0816 310359.1392 -16.0157 -16.3591 PRESSURE: 46527500 -502.982 -35.0723 -222.876 -35.0723 -581.705 -81.9433 -222.876 -81.9433 -776.796 GPRESSURE: 46527500 -466.616 -83.4387 -174.422 131.509 -604.703 -34.4183 -240.784 -11.9995 -782.891 PRESSAVG: 46527500 -56.4681 56.9875 15.0797 56.9875 16.9237 36.9106 15.0797 36.9106 0.524691 GPRESSAVG: 46527500 -54.9009 57.3773 13.7599 58.2891 15.9895 36.2284 14.9398 38.6764 -0.56419 TIMING: 46527500 CPU: 48043.7, 0.00894005/step Wall: 48043.7, 0.00894005/step, 8.62342 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46527500 1896.6688 10549.7983 6827.0063 77.6533 -67452.1090 -904.3933 0.0000 0.0000 22080.1244 -26925.2512 312.0254 -49005.3755 -26747.8939 311.5032 -620.4941 -618.0702 310458.9564 -13.0066 -13.1585 PRESSURE: 46528000 -301.266 -187.362 116.425 -187.362 171.019 273.442 116.425 273.442 -98.98 GPRESSURE: 46528000 -183.811 -79.0171 12.3345 23.4125 99.1088 204.351 -89.8558 311.465 -136.885 PRESSAVG: 46528000 -57.4201 -80.6562 17.1729 -80.6562 71.2009 -1.09909 17.1729 -1.09909 4.30371 GPRESSAVG: 46528000 -58.5464 -82.0451 16.6813 -81.238 70.1523 -0.583824 15.7898 -0.39128 3.15854 TIMING: 46528000 CPU: 48048.2, 0.00886847/step Wall: 48048.2, 0.00886847/step, 8.55315 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46528000 1834.6216 10452.3809 6849.5518 85.2447 -67624.3903 -880.5673 0.0000 0.0000 21955.2043 -27327.9543 310.2601 -49283.1587 -27158.7174 311.2996 -76.4089 -73.8625 309198.5653 6.0281 4.9215 PRESSURE: 46528500 -231.158 610.465 273.843 610.465 -563.582 -98.0599 273.843 -98.0599 85.8586 GPRESSURE: 46528500 -247.476 442.734 334.591 491.529 -506.246 -73.8204 245.143 96.0198 55.9499 PRESSAVG: 46528500 -29.2416 -10.729 2.84198 -10.729 -3.14067 24.8168 2.84198 24.8168 8.96982 GPRESSAVG: 46528500 -30.1794 -10.7535 0.673795 -9.91759 -2.56725 27.213 2.44964 24.5882 8.49898 TIMING: 46528500 CPU: 48052.6, 0.00893468/step Wall: 48052.6, 0.00893468/step, 8.61576 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46528500 1853.0857 10483.8698 6867.1705 88.7221 -67545.3624 -745.3140 0.0000 0.0000 21882.5905 -27115.2379 309.2339 -48997.8284 -26941.8242 310.7336 -236.2937 -232.5905 309270.2512 -7.8041 -8.0826 LDB: ============= START OF LOAD BALANCING ============== 48054.6 LDB: ============== END OF LOAD BALANCING =============== 48054.6 LDB: =============== DONE WITH MIGRATION ================ 48054.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48054.9 LDB: Largest compute 2567 load 0.036983 is 12.2% of average load 0.302200 LDB: Average compute 0.011432 is 3.8% of average load 0.302200 LDB: TIME 48054.9 LOAD: AVG 0.3022 MAX 0.344174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48054.9 LOAD: AVG 0.3022 MAX 0.344174 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48054.9 LOAD: AVG 0.3022 MAX 0.319922 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48054.9 LDB: =============== DONE WITH MIGRATION ================ 48054.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46529000 -244.549 -131.27 -107.054 -131.27 -174.122 57.0575 -107.054 57.0575 -49.0675 GPRESSURE: 46529000 -200.941 -208.642 30.9263 -125.752 -75.3528 -132.684 57.275 304.053 -92.5636 PRESSAVG: 46529000 -28.335 5.84844 21.511 5.84844 -29.8806 5.78446 21.511 5.78446 31.6965 GPRESSAVG: 46529000 -28.6909 8.73825 25.1685 8.27576 -29.6232 8.45132 21.8952 6.42626 31.8624 TIMING: 46529000 CPU: 48057.1, 0.00898357/step Wall: 48057.1, 0.00898357/step, 8.66166 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46529000 1868.2796 10476.1408 6811.4838 87.4976 -67544.6214 -929.7679 0.0000 0.0000 22141.3953 -27089.5922 312.8912 -49230.9875 -26912.0187 310.7116 -155.9129 -122.9526 309538.6799 -8.8397 -8.8172 PRESSURE: 46529500 -91.045 33.9567 -89.6451 33.9567 192.146 -5.91618 -89.6451 -5.91618 -155.046 GPRESSURE: 46529500 -332.629 131.397 -115.515 -47.695 295.924 -60.757 -268.136 -130.8 15.8448 PRESSAVG: 46529500 -46.1163 -1.21338 -0.742546 -1.21338 95.417 -32.2839 -0.742546 -32.2839 -18.8426 GPRESSAVG: 46529500 -44.8341 -3.53129 -2.59387 -1.18916 93.8918 -32.4619 -2.07023 -31.8377 -19.1396 TIMING: 46529500 CPU: 48061.6, 0.00893233/step Wall: 48061.6, 0.00893233/step, 8.61101 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46529500 1849.6702 10235.7714 6849.7085 88.1664 -67830.0977 -588.2982 0.0000 0.0000 21967.4401 -27427.6393 310.4330 -49395.0794 -27250.7663 310.1542 -17.9818 -6.9534 309931.3247 10.1527 9.9727 WRITING COORDINATES TO DCD FILE AT STEP 46530000 WRITING COORDINATES TO RESTART FILE AT STEP 46530000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46530000 -449.043 -121.49 277.272 -121.49 -352.832 97.9035 277.272 97.9035 262.896 GPRESSURE: 46530000 -376.007 -134.574 175.8 -23.162 -359.06 66.2112 304.964 184.365 298.666 PRESSAVG: 46530000 -72.4106 23.755 -10.8209 23.755 42.0871 32.5736 -10.8209 32.5736 -3.69575 GPRESSAVG: 46530000 -69.3719 25.6319 -9.09557 22.8368 42.3651 33.6849 -14.1073 32.5408 -3.7219 TIMING: 46530000 CPU: 48066.1, 0.00896979/step Wall: 48066.1, 0.00896979/step, 8.64588 hours remaining, 3762.855469 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: 46530000 1843.7274 10370.9918 6809.8614 82.4531 -68015.2242 -660.1273 0.0000 0.0000 22140.2759 -27428.0419 312.8754 -49568.3177 -27254.5237 309.1509 -179.6597 -145.4669 309722.7456 -11.3397 -10.2429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46530000 WRITING VELOCITIES TO RESTART FILE AT STEP 46530000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 48068.9 LDB: ============== END OF LOAD BALANCING =============== 48068.9 LDB: =============== DONE WITH MIGRATION ================ 48068.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48069.3 LDB: Largest compute 280 load 0.037059 is 12.3% of average load 0.301100 LDB: Average compute 0.011423 is 3.8% of average load 0.301100 LDB: TIME 48069.3 LOAD: AVG 0.3011 MAX 0.325852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48069.3 LOAD: AVG 0.3011 MAX 0.325852 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48069.3 LOAD: AVG 0.3011 MAX 0.319063 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48069.3 LDB: =============== DONE WITH MIGRATION ================ 48069.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46530500 161.494 -55.0699 177.322 -55.0699 -108.61 -39.9722 177.322 -39.9722 -512.15 GPRESSURE: 46530500 119.098 -38.8795 188.298 120.178 -107.524 -197.728 238.667 -115.846 -389.945 PRESSAVG: 46530500 -78.0102 17.7764 1.96957 17.7764 95.6596 9.29664 1.96957 9.29664 25.4 GPRESSAVG: 46530500 -76.0775 17.0277 1.23348 20.3286 96.7294 10.9403 2.0255 9.90629 25.4972 TIMING: 46530500 CPU: 48070.5, 0.00897582/step Wall: 48070.5, 0.00897581/step, 8.65044 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46530500 1862.6917 10206.1568 6801.6013 86.5986 -67671.2392 -817.0450 0.0000 0.0000 22117.9740 -27413.2618 312.5603 -49531.2358 -27238.5910 309.4233 -153.0887 -126.1235 310488.1897 14.3498 15.3830 PRESSURE: 46531000 -358.117 138.945 61.3539 138.945 -176.301 -361.585 61.3539 -361.585 473.457 GPRESSURE: 46531000 -228.093 215.551 106.842 178.399 -74.7782 -303.812 90.4188 -391.476 347.199 PRESSAVG: 46531000 -25.9008 -36.6026 -14.8594 -36.6026 52.0058 -25.1844 -14.8594 -25.1844 -8.04926 GPRESSAVG: 46531000 -26.5078 -35.1091 -14.8968 -37.2993 52.0113 -23.3186 -14.0706 -25.4742 -8.31868 TIMING: 46531000 CPU: 48075, 0.00890047/step Wall: 48075, 0.00890047/step, 8.57659 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46531000 1883.9111 10332.9872 6861.7855 78.1082 -67328.3132 -848.8797 0.0000 0.0000 21678.1444 -27342.2565 306.3448 -49020.4009 -27178.7378 309.6853 -20.3207 14.7759 311042.9734 6.0186 5.7283 PRESSURE: 46531500 -491.893 -216.774 165.728 -216.774 -290.639 -155.426 165.728 -155.426 -249.378 GPRESSURE: 46531500 -475.319 59.2763 6.99786 -443.56 -299.541 -180.799 278.474 -250.485 -261.749 PRESSAVG: 46531500 -41.0643 11.5442 7.60692 11.5442 6.83779 59.1292 7.60692 59.1292 10.1883 GPRESSAVG: 46531500 -40.4665 12.7861 8.74195 9.12379 7.5965 57.5089 7.75761 59.309 10.6724 TIMING: 46531500 CPU: 48079.5, 0.00891488/step Wall: 48079.5, 0.00891488/step, 8.58924 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46531500 1896.3391 10338.1403 6858.4037 91.5331 -67532.1605 -793.7147 0.0000 0.0000 21809.6247 -27331.8344 308.2028 -49141.4591 -27164.9924 308.8403 -343.9699 -345.5365 311660.3740 -8.0127 -7.3992 LDB: ============= START OF LOAD BALANCING ============== 48083.2 LDB: ============== END OF LOAD BALANCING =============== 48083.2 LDB: =============== DONE WITH MIGRATION ================ 48083.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48083.6 LDB: Largest compute 280 load 0.038484 is 12.8% of average load 0.301817 LDB: Average compute 0.011369 is 3.8% of average load 0.301817 LDB: TIME 48083.6 LOAD: AVG 0.301817 MAX 0.322704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48083.6 LOAD: AVG 0.301817 MAX 0.322704 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48083.6 LOAD: AVG 0.301817 MAX 0.319261 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48083.6 LDB: =============== DONE WITH MIGRATION ================ 48083.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46532000 -344.834 -13.7209 -299.237 -13.7209 -59.2563 -201.782 -299.237 -201.782 -377.176 GPRESSURE: 46532000 -332.971 3.87884 -278.058 -9.68818 -38.2702 -230.687 -322.287 -224.707 -271.075 PRESSAVG: 46532000 -45.4567 0.741467 20.3069 0.741467 67.7688 55.7758 20.3069 55.7758 8.62676 GPRESSAVG: 46532000 -45.4163 1.31643 19.6565 -0.306082 68.3879 55.2661 18.7697 56.8016 7.30653 TIMING: 46532000 CPU: 48084, 0.00898924/step Wall: 48084, 0.00898924/step, 8.65963 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46532000 1932.4997 10327.1156 6849.9300 76.3794 -68063.2726 -475.9983 0.0000 0.0000 21941.1150 -27412.2312 310.0610 -49353.3462 -27246.4069 310.5058 -260.4222 -214.1051 310806.7109 10.3129 10.0927 PRESSURE: 46532500 -304.312 344.208 121.648 344.208 -237.91 -82.432 121.648 -82.432 347.316 GPRESSURE: 46532500 -44.1563 473.97 126.299 413.001 -228.408 -13.1821 -95.3831 -274.943 257.342 PRESSAVG: 46532500 37.043 38.1447 18.1762 38.1447 -42.3993 4.45308 18.1762 4.45308 -5.15302 GPRESSAVG: 46532500 39.908 37.3279 17.4629 39.2451 -42.8121 5.52369 17.3775 5.6485 -6.98491 TIMING: 46532500 CPU: 48088.4, 0.00889468/step Wall: 48088.4, 0.00889468/step, 8.56731 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46532500 1817.7026 10263.1688 6824.6357 85.6119 -68032.2029 -458.8506 0.0000 0.0000 21946.7672 -27553.1672 310.1408 -49499.9345 -27387.1701 309.4098 -64.9685 -5.0739 309646.0915 -3.5031 -3.2963 PRESSURE: 46533000 -498.717 127.918 -203.92 127.918 -124.329 150.507 -203.92 150.507 500.263 GPRESSURE: 46533000 -207.825 142.773 -90.6747 147.584 -191.894 133.797 -204.43 238.252 304.507 PRESSAVG: 46533000 46.5766 31.7562 -15.9857 31.7562 -18.2796 38.9045 -15.9857 38.9045 24.9055 GPRESSAVG: 46533000 47.7408 31.8819 -14.269 33.8554 -19.3147 38.1488 -16.9358 40.0698 24.8627 TIMING: 46533000 CPU: 48092.9, 0.0089966/step Wall: 48092.9, 0.0089966/step, 8.66423 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46533000 1913.7519 10279.2092 6866.5139 80.3808 -67756.3522 -675.2973 0.0000 0.0000 21749.8369 -27541.9568 307.3579 -49291.7937 -27375.0997 308.7008 -40.9279 -31.7373 310459.7618 17.7342 17.7629 LDB: ============= START OF LOAD BALANCING ============== 48097.5 LDB: ============== END OF LOAD BALANCING =============== 48097.5 LDB: =============== DONE WITH MIGRATION ================ 48097.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48097.9 LDB: Largest compute 280 load 0.036143 is 12.0% of average load 0.301868 LDB: Average compute 0.011391 is 3.8% of average load 0.301868 LDB: TIME 48097.9 LOAD: AVG 0.301868 MAX 0.320627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48097.9 LOAD: AVG 0.301868 MAX 0.320627 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48097.9 LOAD: AVG 0.301868 MAX 0.319506 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48097.9 LDB: =============== DONE WITH MIGRATION ================ 48097.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46533500 -221.321 137.299 -104.264 137.299 43.8445 -202.603 -104.264 -202.603 -369.65 GPRESSURE: 46533500 -248.847 43.0043 -161.008 193.596 183.114 17.7676 -150.482 84.6646 -360.694 PRESSAVG: 46533500 13.6236 6.00906 25.0452 6.00906 -51.7805 11.3755 25.0452 11.3755 -17.1241 GPRESSAVG: 46533500 14.6439 3.95287 24.1137 4.5003 -51.3741 11.931 26.3997 11.7423 -17.3558 TIMING: 46533500 CPU: 48097.4, 0.00893626/step Wall: 48097.4, 0.00893626/step, 8.60488 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46533500 1900.3269 10304.0431 6817.4072 94.1348 -67969.8059 -491.0788 0.0000 0.0000 22052.3790 -27292.5937 311.6333 -49344.9726 -27121.6638 308.7463 -182.3754 -142.1424 310960.3358 -18.4270 -18.0287 PRESSURE: 46534000 151.471 -260.18 155.677 -260.18 272.014 -128.422 155.677 -128.422 339.78 GPRESSURE: 46534000 245.904 -391.945 334.661 -58.637 253.572 -37.7942 126.198 -170.605 376.34 PRESSAVG: 46534000 5.16415 4.95045 -29.3253 4.95045 -15.1886 -10.8726 -29.3253 -10.8726 -1.57527 GPRESSAVG: 46534000 4.75867 4.39587 -29.287 5.67143 -15.6607 -13.3416 -29.2446 -7.37293 0.519969 TIMING: 46534000 CPU: 48101.8, 0.00896483/step Wall: 48101.8, 0.00896483/step, 8.63114 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46534000 1890.6285 10376.6259 6919.8472 88.5966 -67710.6724 -622.8154 0.0000 0.0000 21972.4505 -27085.3391 310.5038 -49057.7896 -26916.7568 310.0227 254.4213 291.9387 310978.6047 -3.8666 -3.4607 PRESSURE: 46534500 -283.859 -35.0356 -75.706 -35.0356 86.0836 147.547 -75.706 147.547 394.305 GPRESSURE: 46534500 -265.152 -83.8222 -229.463 -32.6378 131.521 68.5603 -167.078 317.598 423.811 PRESSAVG: 46534500 -8.915 -9.89775 29.0938 -9.89775 12.7675 -29.8306 29.0938 -29.8306 33.5244 GPRESSAVG: 46534500 -9.39491 -10.3661 29.8635 -10.6279 15.2967 -30.0118 28.3543 -30.8247 34.9409 TIMING: 46534500 CPU: 48106.3, 0.00889099/step Wall: 48106.3, 0.00889099/step, 8.55882 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46534500 1814.0853 10467.5235 6860.9550 89.0300 -67678.6010 -739.6577 0.0000 0.0000 21877.3432 -27309.3219 309.1598 -49186.6651 -27140.6366 309.9344 65.5097 96.7268 310485.0217 12.4590 13.6142 LDB: ============= START OF LOAD BALANCING ============== 48111.8 LDB: ============== END OF LOAD BALANCING =============== 48111.8 LDB: =============== DONE WITH MIGRATION ================ 48111.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48112.2 LDB: Largest compute 2604 load 0.039775 is 13.2% of average load 0.301283 LDB: Average compute 0.011385 is 3.8% of average load 0.301283 LDB: TIME 48112.2 LOAD: AVG 0.301283 MAX 0.327698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48112.2 LOAD: AVG 0.301283 MAX 0.327698 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48112.2 LOAD: AVG 0.301283 MAX 0.318492 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48112.2 LDB: =============== DONE WITH MIGRATION ================ 48112.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46535000 -26.0201 -292.549 113.325 -292.549 -74.6965 -336.711 113.325 -336.711 -250.344 GPRESSURE: 46535000 -58.4909 -317.965 49.1547 -211.883 25.1333 -164.83 227.989 -153.188 -216.902 PRESSAVG: 46535000 -34.4437 -38.0617 6.20588 -38.0617 41.1562 -20.2896 6.20588 -20.2896 -12.6187 GPRESSAVG: 46535000 -34.8836 -39.6081 5.36417 -39.2369 42.7308 -19.6834 5.02055 -20.6548 -11.5133 TIMING: 46535000 CPU: 48110.8, 0.00895429/step Wall: 48110.8, 0.00895429/step, 8.61851 hours remaining, 3762.855469 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: 46535000 1915.9685 10399.5502 6824.6171 80.9614 -67467.1471 -728.1055 0.0000 0.0000 21933.3467 -27040.8088 309.9512 -48974.1555 -26872.7936 310.6177 -117.0203 -83.4197 310859.9797 -1.9687 -1.2220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46535000 WRITING COORDINATES TO DCD FILE AT STEP 46535000 WRITING COORDINATES TO RESTART FILE AT STEP 46535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46535500 190.408 -359.927 109.701 -359.927 517.092 92.3135 109.701 92.3135 -731.215 GPRESSURE: 46535500 146.277 -299.941 297.158 -233.019 573.158 77.6668 131.925 219.067 -642.349 PRESSAVG: 46535500 -75.5352 4.38695 32.2828 4.38695 81.4562 50.3117 32.2828 50.3117 -27.6169 GPRESSAVG: 46535500 -73.9463 5.68406 33.9979 4.18682 80.496 47.5175 32.6509 51.7888 -28.4727 TIMING: 46535500 CPU: 48115.2, 0.00892651/step Wall: 48115.2, 0.00892651/step, 8.59053 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46535500 1953.7536 10265.8615 6876.0076 85.1629 -67511.8503 -499.2634 0.0000 0.0000 21876.0514 -26954.2767 309.1415 -48830.3281 -26774.0146 310.9818 -7.9051 25.6953 311186.9301 -7.2320 -7.3077 PRESSURE: 46536000 -516.15 -201.604 275.321 -201.604 -438.397 -129.88 275.321 -129.88 159.245 GPRESSURE: 46536000 -504.414 -36.1481 181.601 -252.521 -383.309 -67.8454 213.99 54.3181 225.705 PRESSAVG: 46536000 -17.5596 -49.8826 46.2591 -49.8826 108.05 -19.4547 46.2591 -19.4547 -23.8601 GPRESSAVG: 46536000 -17.8323 -51.1243 46.7223 -49.3709 107.912 -20.5602 46.8202 -18.5253 -23.7301 TIMING: 46536000 CPU: 48119.7, 0.00888821/step Wall: 48119.7, 0.00888821/step, 8.55243 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46536000 1895.6770 10363.5471 6856.9458 77.4552 -67351.3700 -892.4417 0.0000 0.0000 21920.2974 -27129.8892 309.7668 -49050.1866 -26966.6213 310.6039 -265.1008 -220.6729 309303.8198 22.2100 22.1165 PRESSURE: 46536500 -213.165 360.934 248.188 360.934 474.233 309.627 248.188 309.627 152.145 GPRESSURE: 46536500 -166.582 244.371 134.839 235.858 422.606 247.414 324.756 279.641 231.041 PRESSAVG: 46536500 -49.8033 75.5929 104.215 75.5929 42.5301 21.1312 104.215 21.1312 -3.47122 GPRESSAVG: 46536500 -49.6314 75.8974 104.451 75.9067 42.8738 21.1653 102.207 20.6351 -4.82398 TIMING: 46536500 CPU: 48124.1, 0.00894022/step Wall: 48124.1, 0.00894022/step, 8.60123 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46536500 1843.2842 10369.1109 6828.3324 71.9054 -67445.3531 -707.4939 0.0000 0.0000 21851.1253 -27189.0889 308.7893 -49040.2142 -27025.2026 310.0658 137.7375 162.3552 310577.7509 -3.5815 -3.8605 LDB: ============= START OF LOAD BALANCING ============== 48126.1 LDB: ============== END OF LOAD BALANCING =============== 48126.1 LDB: =============== DONE WITH MIGRATION ================ 48126.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48126.4 LDB: Largest compute 2604 load 0.038549 is 12.8% of average load 0.300728 LDB: Average compute 0.011382 is 3.8% of average load 0.300728 LDB: TIME 48126.5 LOAD: AVG 0.300728 MAX 0.32774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48126.5 LOAD: AVG 0.300728 MAX 0.32774 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48126.5 LOAD: AVG 0.300728 MAX 0.317557 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48126.5 LDB: =============== DONE WITH MIGRATION ================ 48126.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46537000 189.383 46.9501 98.4723 46.9501 496.063 -136.88 98.4723 -136.88 -170.776 GPRESSURE: 46537000 400.048 125.326 169.16 -270.849 374.38 18.2126 -36.1683 -144.464 -220.939 PRESSAVG: 46537000 65.6453 35.9903 59.7287 35.9903 -36.4282 -52.11 59.7287 -52.11 0.585967 GPRESSAVG: 46537000 64.5718 35.7505 60.3034 37.5593 -36.1389 -51.1227 59.3024 -50.9445 1.42194 TIMING: 46537000 CPU: 48128.6, 0.00889498/step Wall: 48128.6, 0.00889498/step, 8.55648 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46537000 1824.7222 10330.5150 6872.7429 97.5719 -67661.1507 -540.3653 0.0000 0.0000 22010.7839 -27065.1801 311.0455 -49075.9639 -26888.8173 309.8572 171.5566 184.4966 309949.2489 9.9344 9.9516 PRESSURE: 46537500 -178.048 -199.1 91.5828 -199.1 -579.82 42.4304 91.5828 42.4304 -616.802 GPRESSURE: 46537500 -167.421 -80.2801 115.768 -116.251 -576.929 -34.1923 -86.1163 158.157 -538.703 PRESSAVG: 46537500 -4.08891 20.3886 49.7622 20.3886 41.9069 9.40938 49.7622 9.40938 6.81138 GPRESSAVG: 46537500 -4.38701 20.0836 48.3208 19.0048 40.3742 6.10486 50.0559 10.1688 6.50161 TIMING: 46537500 CPU: 48133, 0.00890185/step Wall: 48133, 0.00890184/step, 8.56184 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46537500 1843.3981 10461.8086 6817.0085 85.4516 -67471.9147 -763.0029 0.0000 0.0000 22112.0823 -26915.1686 312.4770 -49027.2509 -26740.8762 311.1055 -458.2233 -427.6844 311410.8232 14.8765 14.1629 PRESSURE: 46538000 -153.569 32.3192 -41.8421 32.3192 -16.754 5.32185 -41.8421 5.32185 -423.418 GPRESSURE: 46538000 -105.739 113.29 124.816 59.8343 13.9495 -34.4515 -168.689 -90.9523 -434.416 PRESSAVG: 46538000 51.1726 -31.1362 62.856 -31.1362 -34.0367 11.2266 62.856 11.2266 -4.39129 GPRESSAVG: 46538000 50.662 -31.4696 63.5841 -30.0025 -33.961 11.5887 64.663 9.75898 -6.49848 TIMING: 46538000 CPU: 48137.5, 0.00886494/step Wall: 48137.5, 0.00886494/step, 8.52512 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46538000 1872.6695 10394.3027 6827.4814 97.4347 -67588.9569 -656.1757 0.0000 0.0000 22003.7700 -27049.4744 310.9464 -49053.2443 -26872.7090 311.8668 -197.9134 -175.4019 313081.4931 4.2482 3.4008 LDB: ============= START OF LOAD BALANCING ============== 48140.3 LDB: ============== END OF LOAD BALANCING =============== 48140.3 LDB: =============== DONE WITH MIGRATION ================ 48140.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48140.7 LDB: Largest compute 121 load 0.037439 is 12.4% of average load 0.301075 LDB: Average compute 0.011381 is 3.8% of average load 0.301075 LDB: TIME 48140.7 LOAD: AVG 0.301075 MAX 0.333476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48140.7 LOAD: AVG 0.301075 MAX 0.333476 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48140.7 LOAD: AVG 0.301075 MAX 0.317492 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48140.7 LDB: =============== DONE WITH MIGRATION ================ 48140.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46538500 68.5055 10.3405 -436.55 10.3405 -544.711 244.99 -436.55 244.99 -523 GPRESSURE: 46538500 -42.8976 133.54 -298.14 148.468 -200.984 240.566 -233.744 240.522 -736.856 PRESSAVG: 46538500 24.0608 8.23585 -0.690296 8.23585 13.0687 -68.5579 -0.690296 -68.5579 -4.50333 GPRESSAVG: 46538500 25.1266 6.19453 -0.187325 8.88691 12.1508 -68.4526 0.356456 -66.9551 -5.63736 TIMING: 46538500 CPU: 48141.9, 0.00886298/step Wall: 48141.9, 0.00886297/step, 8.522 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46538500 1935.9790 10439.1925 6787.5452 86.5240 -67586.2132 -590.3396 0.0000 0.0000 21860.7560 -27066.5562 308.9254 -48927.3122 -26897.5697 309.7650 -333.0686 -326.9124 312734.6546 10.8754 10.5467 PRESSURE: 46539000 386.621 -162.359 22.5296 -162.359 652.438 -435.011 22.5296 -435.011 340.639 GPRESSURE: 46539000 260.174 -249.266 -176.444 -173.934 748.514 -317.951 11.3151 -279.174 407.308 PRESSAVG: 46539000 -37.9913 20.5037 6.96908 20.5037 19.6324 -102.472 6.96908 -102.472 2.6038 GPRESSAVG: 46539000 -38.6085 20.8667 4.33264 20.2448 16.3705 -101.31 6.62442 -103.77 2.01397 TIMING: 46539000 CPU: 48146.4, 0.0089272/step Wall: 48146.4, 0.00892721/step, 8.58252 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46539000 1821.1136 10443.3435 6837.7226 83.9002 -67712.2152 -446.0207 0.0000 0.0000 22061.0900 -26911.0659 311.7564 -48972.1559 -26745.0080 311.0949 459.8990 471.9985 311852.3033 -5.2517 -6.7413 PRESSURE: 46539500 321.898 5.29845 -212.809 5.29845 116.771 -46.2176 -212.809 -46.2176 90.2664 GPRESSURE: 46539500 270.162 -118.308 -313.234 -40.1215 221.067 -123.962 -89.8721 -180.829 70.637 PRESSAVG: 46539500 -33.4585 38.0816 65.9814 38.0816 53.5298 -51.0671 65.9814 -51.0671 23.9587 GPRESSAVG: 46539500 -36.1212 37.5137 63.8972 36.7053 55.0554 -52.7603 64.0926 -51.8663 23.0274 TIMING: 46539500 CPU: 48150.9, 0.00901821/step Wall: 48150.9, 0.00901821/step, 8.66875 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46539500 1837.8384 10305.9123 6898.3903 92.6761 -67540.6931 -583.1242 0.0000 0.0000 21787.1052 -27201.8949 307.8846 -48989.0000 -27031.2466 311.3549 176.3119 187.2887 311685.2312 14.6767 13.9872 LDB: ============= START OF LOAD BALANCING ============== 48154.6 LDB: ============== END OF LOAD BALANCING =============== 48154.6 LDB: =============== DONE WITH MIGRATION ================ 48154.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48155 LDB: Largest compute 2604 load 0.037714 is 12.6% of average load 0.300132 LDB: Average compute 0.011398 is 3.8% of average load 0.300132 LDB: TIME 48155 LOAD: AVG 0.300132 MAX 0.326352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48155 LOAD: AVG 0.300132 MAX 0.326352 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48155 LOAD: AVG 0.300132 MAX 0.318071 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48155 LDB: =============== DONE WITH MIGRATION ================ 48155 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46540000 WRITING COORDINATES TO RESTART FILE AT STEP 46540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46540000 447.207 314.845 167.466 314.845 288.403 -129.47 167.466 -129.47 75.7632 GPRESSURE: 46540000 546.594 293.814 190.746 274.767 252.375 -168.09 274.967 -35.5386 49.5376 PRESSAVG: 46540000 -54.5476 -26.7484 61.0146 -26.7484 14.1058 -21.3845 61.0146 -21.3845 -7.09301 GPRESSAVG: 46540000 -54.53 -26.7342 62.8351 -23.5068 12.6736 -22.0304 59.6924 -19.7869 -7.0518 TIMING: 46540000 CPU: 48155.4, 0.00903028/step Wall: 48155.4, 0.00903028/step, 8.6791 hours remaining, 3762.855469 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: 46540000 1811.7387 10295.2159 6795.3552 90.0274 -67562.7797 -547.2533 0.0000 0.0000 22046.5420 -27071.1540 311.5508 -49117.6959 -26894.4747 310.1497 270.4578 282.8355 311205.3369 -15.8449 -16.3027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46540000 PRESSURE: 46540500 503.154 344.935 169.884 344.935 -227.77 -268.607 169.884 -268.607 -189.104 GPRESSURE: 46540500 497.324 47.7179 113.089 227.499 -252.517 -214.516 79.7579 -223.226 -135.708 PRESSAVG: 46540500 59.2549 9.81912 38.5295 9.81912 -0.103467 -40.367 38.5295 -40.367 -11.7886 GPRESSAVG: 46540500 59.1878 9.93466 39.0928 12.1314 -1.30609 -38.7228 36.0349 -41.4995 -11.3102 TIMING: 46540500 CPU: 48159.8, 0.00887163/step Wall: 48159.8, 0.00887163/step, 8.52539 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46540500 1813.8413 10330.4307 6845.0982 88.3652 -67443.8535 -641.4258 0.0000 0.0000 21877.9453 -27129.5988 309.1683 -49007.5440 -26966.2025 310.3401 28.7602 36.3666 311730.4914 15.7876 15.5238 PRESSURE: 46541000 -111.64 94.5003 -105.774 94.5003 141.726 -91.4234 -105.774 -91.4234 522.177 GPRESSURE: 46541000 -163.688 159.022 -11.2714 -52.8581 197.395 -45.1523 15.5636 -19.5321 520.445 PRESSAVG: 46541000 -5.18914 66.8842 42.697 66.8842 -45.4071 -48.8819 42.697 -48.8819 -0.570506 GPRESSAVG: 46541000 -4.14032 66.8345 41.7502 66.2891 -47.2781 -50.0691 41.3251 -49.3336 -1.09254 TIMING: 46541000 CPU: 48164.3, 0.00890315/step Wall: 48164.3, 0.00890315/step, 8.55444 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46541000 1882.3870 10388.2260 6865.6078 80.9800 -67425.5697 -671.8057 0.0000 0.0000 22074.8287 -26805.3459 311.9506 -48880.1746 -26640.5752 311.0749 184.0878 184.7174 311770.7434 -17.0556 -17.5036 LDB: ============= START OF LOAD BALANCING ============== 48168.9 LDB: ============== END OF LOAD BALANCING =============== 48168.9 LDB: =============== DONE WITH MIGRATION ================ 48168.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48169.3 LDB: Largest compute 280 load 0.043502 is 14.4% of average load 0.301934 LDB: Average compute 0.011365 is 3.8% of average load 0.301934 LDB: TIME 48169.3 LOAD: AVG 0.301934 MAX 0.325447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48169.3 LOAD: AVG 0.301934 MAX 0.325447 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48169.3 LOAD: AVG 0.301934 MAX 0.319966 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48169.3 LDB: =============== DONE WITH MIGRATION ================ 48169.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46541500 149.566 61.1807 1.03786 61.1807 638.705 174.062 1.03786 174.062 407.082 GPRESSURE: 46541500 98.2616 -9.95837 216.978 -31.2474 636.279 198.957 -149.502 165.654 512.028 PRESSAVG: 46541500 -2.27104 9.03327 -24.5326 9.03327 -1.29216 -71.8449 -24.5326 -71.8449 6.66484 GPRESSAVG: 46541500 -2.29901 12.2218 -22.9524 9.43566 -2.61779 -71.197 -24.5676 -71.5751 8.57549 TIMING: 46541500 CPU: 48168.8, 0.00900403/step Wall: 48168.8, 0.00900403/step, 8.65012 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46541500 1857.0563 10272.2469 6784.9315 81.8310 -67828.6170 -454.8344 0.0000 0.0000 21909.1169 -27378.2688 309.6088 -49287.3857 -27203.0244 310.8143 398.4508 415.5228 310295.9746 1.0339 1.2196 PRESSURE: 46542000 226.829 -324.333 17.037 -324.333 693.425 445.247 17.037 445.247 34.0767 GPRESSURE: 46542000 229.44 -320.561 165.475 -315.308 653.724 239.855 87.572 546.388 107.555 PRESSAVG: 46542000 28.7836 7.08175 8.75793 7.08175 -20.1862 -77.6029 8.75793 -77.6029 -2.3716 GPRESSAVG: 46542000 30.1706 6.82807 7.97086 7.54784 -19.803 -79.0625 8.94982 -77.01 -1.39071 TIMING: 46542000 CPU: 48173.3, 0.00893329/step Wall: 48173.3, 0.0089333/step, 8.58093 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46542000 1946.7851 10342.4092 6787.9573 80.1458 -67913.0396 -480.7584 0.0000 0.0000 21983.7134 -27252.7873 310.6630 -49236.5007 -27080.8932 310.2145 318.1102 330.2396 310116.3515 2.0753 2.9923 PRESSURE: 46542500 303.274 104.173 -189.648 104.173 677.225 125.231 -189.648 125.231 -101.336 GPRESSURE: 46542500 277.432 48.8465 -30.3574 297.521 681.559 -151.584 -164.298 -15.8894 -13.0553 PRESSAVG: 46542500 12.0766 -20.5849 -9.09346 -20.5849 -34.3895 -26.5324 -9.09346 -26.5324 5.10014 GPRESSAVG: 46542500 9.62286 -21.9485 -9.12814 -21.4188 -33.5224 -25.9223 -10.3887 -28.2711 4.11058 TIMING: 46542500 CPU: 48177.7, 0.00892323/step Wall: 48177.7, 0.00892323/step, 8.57002 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46542500 1850.7674 10357.5090 6857.4936 94.6382 -67634.4908 -731.5768 0.0000 0.0000 21875.6575 -27330.0019 309.1360 -49205.6594 -27162.3220 309.2355 293.0544 315.3119 309989.6523 -5.7376 -6.5963 LDB: ============= START OF LOAD BALANCING ============== 48183.3 LDB: ============== END OF LOAD BALANCING =============== 48183.3 LDB: =============== DONE WITH MIGRATION ================ 48183.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48183.6 LDB: Largest compute 280 load 0.045152 is 14.9% of average load 0.302148 LDB: Average compute 0.011386 is 3.8% of average load 0.302148 LDB: TIME 48183.6 LOAD: AVG 0.302148 MAX 0.321042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48183.6 LOAD: AVG 0.302148 MAX 0.321042 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48183.6 LOAD: AVG 0.302148 MAX 0.318945 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48183.6 LDB: =============== DONE WITH MIGRATION ================ 48183.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46543000 118.439 -23.5744 230.034 -23.5744 285.793 -287.239 230.034 -287.239 251.014 GPRESSURE: 46543000 3.67608 -89.8973 190.299 -25.8082 425.628 -264.534 101.57 -434.402 298.182 PRESSAVG: 46543000 70.2592 25.1518 15.4296 25.1518 -64.8304 -53.8781 15.4296 -53.8781 10.423 GPRESSAVG: 46543000 69.566 25.3382 12.3567 23.0294 -65.9466 -53.899 16.296 -52.8689 9.89626 TIMING: 46543000 CPU: 48182.2, 0.00900123/step Wall: 48182.2, 0.00900123/step, 8.64368 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46543000 1876.9962 10252.2485 6892.7130 83.4478 -67662.6993 -559.2238 0.0000 0.0000 21733.6455 -27382.8722 307.1291 -49116.5176 -27216.1574 308.3677 218.4152 242.4955 310567.1909 5.2839 4.5052 PRESSURE: 46543500 3.79576 44.5531 -90.4952 44.5531 80.1203 81.6324 -90.4952 81.6324 -738.801 GPRESSURE: 46543500 -157.967 96.7574 -27.0289 -86.8482 182.999 142.504 -58.8503 -63.1797 -615.128 PRESSAVG: 46543500 108.128 -5.76874 23.6349 -5.76874 -125.065 -6.95573 23.6349 -6.95573 -28.6616 GPRESSAVG: 46543500 109.778 -5.48218 22.3524 -6.05615 -124.421 -7.66698 22.9997 -5.34145 -28.0201 TIMING: 46543500 CPU: 48186.7, 0.0089551/step Wall: 48186.7, 0.0089551/step, 8.59814 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46543500 1923.9966 10304.1037 6891.4864 74.0092 -67863.7283 -435.3969 0.0000 0.0000 21853.4496 -27252.0796 308.8221 -49105.5292 -27080.0210 309.4336 -218.2951 -196.6984 311278.1814 -15.1997 -14.2210 PRESSURE: 46544000 -145.275 216.678 110.811 216.678 -47.9252 -354.952 110.811 -354.952 -214.501 GPRESSURE: 46544000 -86.1638 157.646 86.1802 242.336 -127.522 -127.491 118.69 -391.99 -114.976 PRESSAVG: 46544000 92.2516 -55.6131 -15.0479 -55.6131 -72.912 -93.1453 -15.0479 -93.1453 -3.78377 GPRESSAVG: 46544000 91.6481 -53.8569 -12.5716 -55.1675 -72.5633 -91.4849 -16.4361 -92.8984 -3.27968 TIMING: 46544000 CPU: 48191.1, 0.00889881/step Wall: 48191.1, 0.00889881/step, 8.54286 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46544000 1932.6047 10424.3638 6862.0591 88.0839 -67526.7544 -705.5065 0.0000 0.0000 22086.7194 -26838.4300 312.1186 -48925.1494 -26669.4068 311.5788 -135.9004 -109.5540 311380.7556 5.1853 5.2684 PRESSURE: 46544500 341.327 -15.961 -24.4554 -15.961 254.305 30.1775 -24.4554 30.1775 831.601 GPRESSURE: 46544500 334.451 -199.98 -56.753 93.1488 289.037 56.2397 -56.2155 196.095 853.69 PRESSAVG: 46544500 -21.0907 50.1368 36.217 50.1368 -10.9073 -22.0884 36.217 -22.0884 5.24845 GPRESSAVG: 46544500 -19.9829 48.8513 35.9934 51.0363 -10.4702 -22.8313 37.1453 -22.3364 5.32163 TIMING: 46544500 CPU: 48195.6, 0.00890594/step Wall: 48195.6, 0.00890594/step, 8.54847 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46544500 1881.0755 10378.8116 6822.8689 89.2571 -67950.7583 -443.9709 0.0000 0.0000 22051.8746 -27170.8416 311.6262 -49222.7161 -27001.8323 311.7054 475.7445 492.3928 311091.8430 -8.9165 -8.3771 LDB: ============= START OF LOAD BALANCING ============== 48197.5 LDB: ============== END OF LOAD BALANCING =============== 48197.5 LDB: =============== DONE WITH MIGRATION ================ 48197.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48197.9 LDB: Largest compute 280 load 0.039711 is 13.2% of average load 0.301838 LDB: Average compute 0.011369 is 3.8% of average load 0.301838 LDB: TIME 48197.9 LOAD: AVG 0.301838 MAX 0.327764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48197.9 LOAD: AVG 0.301838 MAX 0.327764 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48197.9 LOAD: AVG 0.301838 MAX 0.319863 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48197.9 LDB: =============== DONE WITH MIGRATION ================ 48197.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46545000 WRITING COORDINATES TO RESTART FILE AT STEP 46545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46545000 273.168 -206.033 -66.9352 -206.033 -378.263 -30.1314 -66.9352 -30.1314 -723.748 GPRESSURE: 46545000 237.333 -249.597 -148.476 -208.679 -408.812 -69.8062 -26.9746 263.878 -614.982 PRESSAVG: 46545000 36.3866 -19.8424 39.549 -19.8424 -64.3117 13.0679 39.549 13.0679 2.77813 GPRESSAVG: 46545000 35.6501 -19.1534 40.3928 -18.0277 -63.1028 11.9889 38.595 11.9501 2.6306 TIMING: 46545000 CPU: 48200.1, 0.00893155/step Wall: 48200.1, 0.00893155/step, 8.57181 hours remaining, 3762.855469 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: 46545000 1953.1713 10376.0101 6838.3072 86.4555 -67669.7747 -644.5823 0.0000 0.0000 21825.5373 -27234.8756 308.4277 -49060.4128 -27069.5950 310.5045 -276.2811 -262.1535 311132.7710 -8.3823 -8.2740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46545000 PRESSURE: 46545500 -88.2613 193.857 240.846 193.857 571.831 149.288 240.846 149.288 153.933 GPRESSURE: 46545500 54.5853 236.464 196.726 142.564 416.118 227.007 190.06 253.062 250.328 PRESSAVG: 46545500 -10.6801 -16.1583 48.0756 -16.1583 51.9966 29.6245 48.0756 29.6245 5.14449 GPRESSAVG: 46545500 -10.6002 -16.8383 47.8137 -16.8204 52.6874 30.1736 48.8292 27.53 5.55659 TIMING: 46545500 CPU: 48204.5, 0.00886304/step Wall: 48204.5, 0.00886304/step, 8.50483 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46545500 1868.1061 10233.9099 6854.3762 79.1867 -67660.6098 -765.6461 0.0000 0.0000 21767.2092 -27623.4680 307.6034 -49390.6772 -27448.1487 310.0651 212.5006 240.3437 310270.8115 15.4870 15.8812 PRESSURE: 46546000 -192.866 59.89 -130.519 59.89 -1053.12 -124.942 -130.519 -124.942 -392.108 GPRESSURE: 46546000 -213.749 172.424 -296.019 -74.6362 -988.398 -25.4732 128.351 -225.395 -450.125 PRESSAVG: 46546000 -26.486 8.23138 -3.00732 8.23138 34.1299 66.5107 -3.00732 66.5107 0.534948 GPRESSAVG: 46546000 -28.1864 9.13855 -5.74078 6.87546 35.3298 65.7 -1.02218 69.5316 1.3341 TIMING: 46546000 CPU: 48208.9, 0.00884462/step Wall: 48208.9, 0.00884462/step, 8.48592 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46546000 1818.1608 10253.3875 6881.0759 82.8826 -67889.4584 -613.8205 0.0000 0.0000 21976.1445 -27491.6276 310.5560 -49467.7721 -27314.6528 307.9322 -546.0298 -550.7575 311546.9379 2.7263 2.8258 LDB: ============= START OF LOAD BALANCING ============== 48211.7 LDB: ============== END OF LOAD BALANCING =============== 48211.7 LDB: =============== DONE WITH MIGRATION ================ 48211.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48212.1 LDB: Largest compute 280 load 0.039313 is 13.0% of average load 0.301648 LDB: Average compute 0.011375 is 3.8% of average load 0.301648 LDB: TIME 48212.1 LOAD: AVG 0.301648 MAX 0.324186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48212.1 LOAD: AVG 0.301648 MAX 0.324186 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48212.1 LOAD: AVG 0.301648 MAX 0.319173 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48212.1 LDB: =============== DONE WITH MIGRATION ================ 48212.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46546500 105.411 127.323 -165.222 127.323 -279.693 -126.433 -165.222 -126.433 50.8038 GPRESSURE: 46546500 -210.172 185.96 -206.677 -103.262 -94.2169 -215.573 -177.96 160.057 253.72 PRESSAVG: 46546500 56.5573 -73.4345 44.1652 -73.4345 -90.3446 -33.5443 44.1652 -33.5443 -10.557 GPRESSAVG: 46546500 56.944 -72.1586 45.2066 -73.3744 -91.5017 -31.6789 41.3413 -33.4549 -9.25642 TIMING: 46546500 CPU: 48213.3, 0.0088475/step Wall: 48213.3, 0.0088475/step, 8.48746 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46546500 1851.2229 10370.4243 6816.0316 77.2569 -67726.8745 -603.8185 0.0000 0.0000 21930.5669 -27285.1904 309.9119 -49215.7573 -27113.5288 309.1957 -41.1596 -16.8898 311881.8213 -14.7814 -14.6047 PRESSURE: 46547000 -106.022 76.5271 199.419 76.5271 -55.0591 -25.1529 199.419 -25.1529 -129.232 GPRESSURE: 46547000 -13.2025 276.511 42.6713 -127.253 -121.121 -67.4422 247.545 -58.0055 -99.9793 PRESSAVG: 46547000 44.9222 -45.8281 27.4502 -45.8281 -54.3542 51.9803 27.4502 51.9803 -44.5063 GPRESSAVG: 46547000 44.7523 -45.1048 27.7454 -47.5779 -54.756 50.6776 27.1289 51.0524 -45.9691 TIMING: 46547000 CPU: 48217.8, 0.00883251/step Wall: 48217.8, 0.00883251/step, 8.47185 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46547000 1876.7322 10309.3281 6814.7211 82.7509 -67604.0948 -718.5061 0.0000 0.0000 22044.6675 -27194.4011 311.5243 -49239.0686 -27007.8654 309.8597 -96.7709 -78.1008 311510.3634 -17.9794 -18.6576 PRESSURE: 46547500 -313.212 -314.522 58.6763 -314.522 703.576 -42.3867 58.6763 -42.3867 89.4187 GPRESSURE: 46547500 -224.711 -112.298 73.2535 -339.225 637.271 -1.58848 98.6039 93.2892 99.294 PRESSAVG: 46547500 10.5643 -104.194 48.1304 -104.194 9.14094 -5.69012 48.1304 -5.69012 23.7907 GPRESSAVG: 46547500 9.75298 -102.599 49.4559 -104.088 10.5029 -7.13587 50.1897 -2.0657 23.876 TIMING: 46547500 CPU: 48222.2, 0.0088095/step Wall: 48222.2, 0.0088095/step, 8.44856 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46547500 1805.6719 10467.6885 6872.8989 66.2002 -67888.1044 -374.5706 0.0000 0.0000 22013.3553 -27036.8602 311.0818 -49050.2155 -26866.1270 311.4095 159.9274 170.6180 311739.9447 14.4987 14.7106 LDB: ============= START OF LOAD BALANCING ============== 48225.9 LDB: ============== END OF LOAD BALANCING =============== 48225.9 LDB: =============== DONE WITH MIGRATION ================ 48225.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48226.2 LDB: Largest compute 2460 load 0.038602 is 12.9% of average load 0.299447 LDB: Average compute 0.011333 is 3.8% of average load 0.299447 LDB: TIME 48226.2 LOAD: AVG 0.299447 MAX 0.330295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48226.2 LOAD: AVG 0.299447 MAX 0.330295 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48226.2 LOAD: AVG 0.299447 MAX 0.317098 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48226.2 LDB: =============== DONE WITH MIGRATION ================ 48226.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46548000 -543.382 172.17 -172.848 172.17 -407.384 61.5034 -172.848 61.5034 -25.7515 GPRESSURE: 46548000 -470.134 205.349 -341.7 146.499 -392.662 119.105 -194.25 -12.6885 -63.1722 PRESSAVG: 46548000 4.24361 -28.8928 -10.6371 -28.8928 -53.5879 -5.27034 -10.6371 -5.27034 14.2252 GPRESSAVG: 46548000 4.90584 -29.0754 -9.78025 -30.1517 -54.6059 -3.13061 -12.4254 -5.30922 14.3376 TIMING: 46548000 CPU: 48226.6, 0.00886386/step Wall: 48226.6, 0.00886386/step, 8.49945 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46548000 1880.1352 10352.8987 6801.0170 84.9932 -67475.0649 -736.6617 0.0000 0.0000 21934.0074 -27158.6751 309.9605 -49092.6825 -26979.3614 310.6238 -325.5057 -308.6561 312175.7378 -11.7064 -11.7875 PRESSURE: 46548500 -171.245 53.4936 19.7919 53.4936 215.106 -51.1425 19.7919 -51.1425 -158.463 GPRESSURE: 46548500 -102.444 70.8672 -40.1437 184.947 47.5946 -80.8862 -13.917 -54.8552 15.2991 PRESSAVG: 46548500 47.3916 32.6042 -29.1377 32.6042 -18.9824 -46.2613 -29.1377 -46.2613 5.30382 GPRESSAVG: 46548500 48.0286 32.0916 -28.9781 32.9766 -18.0755 -44.3304 -27.4611 -47.2483 2.95588 TIMING: 46548500 CPU: 48231, 0.00886013/step Wall: 48231, 0.00886013/step, 8.49465 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46548500 1852.7328 10217.9086 6818.4752 93.4307 -67931.6271 -361.7364 0.0000 0.0000 21961.9478 -27348.8685 310.3554 -49310.8162 -27184.9206 310.4245 -38.2005 -13.1835 311185.9389 11.2377 10.9696 PRESSURE: 46549000 -300.147 81.578 124.822 81.578 -43.6006 68.3779 124.822 68.3779 -206.402 GPRESSURE: 46549000 -140.209 122.226 101.773 -276.229 -194.493 41.5458 155.585 272.522 -159.889 PRESSAVG: 46549000 63.4698 26.4238 0.215961 26.4238 -12.1735 -23.2847 0.215961 -23.2847 4.05099 GPRESSAVG: 46549000 65.0629 24.2594 1.0365 26.4711 -13.1462 -24.4021 -1.5403 -21.4715 1.91829 TIMING: 46549000 CPU: 48235.4, 0.00883297/step Wall: 48235.4, 0.00883297/step, 8.46738 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46549000 1897.0056 10323.9305 6841.7809 95.0201 -67637.5140 -559.9593 0.0000 0.0000 21769.8924 -27269.8438 307.6413 -49039.7362 -27098.7558 310.0144 -183.3832 -164.8638 311839.9600 18.4491 17.9450 LDB: ============= START OF LOAD BALANCING ============== 48240.1 LDB: ============== END OF LOAD BALANCING =============== 48240.1 LDB: =============== DONE WITH MIGRATION ================ 48240.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48240.4 LDB: Largest compute 2542 load 0.041254 is 13.7% of average load 0.300268 LDB: Average compute 0.011318 is 3.8% of average load 0.300268 LDB: TIME 48240.4 LOAD: AVG 0.300268 MAX 0.32861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48240.4 LOAD: AVG 0.300268 MAX 0.32861 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48240.4 LOAD: AVG 0.300268 MAX 0.317578 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48240.4 LDB: =============== DONE WITH MIGRATION ================ 48240.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46549500 112.707 142.254 232.14 142.254 -56.4055 -493.083 232.14 -493.083 109.961 GPRESSURE: 46549500 57.838 38.0138 437.79 152.781 172.261 -387.926 49.0407 -411.367 38.7968 PRESSAVG: 46549500 55.8472 30.0478 27.8991 30.0478 -7.98775 9.13611 27.8991 9.13611 -34.2017 GPRESSAVG: 46549500 54.0073 31.6072 25.6358 28.7385 -7.37944 10.2734 26.5198 7.44836 -33.32 TIMING: 46549500 CPU: 48239.9, 0.00894374/step Wall: 48239.9, 0.00894374/step, 8.57232 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46549500 1892.5652 10386.2753 6851.8060 72.0086 -67853.6391 -432.0822 0.0000 0.0000 22106.1013 -26976.9651 312.3925 -49083.0663 -26803.0361 310.5756 55.4207 89.6320 311013.8282 4.5526 4.4360 WRITING COORDINATES TO DCD FILE AT STEP 46550000 WRITING COORDINATES TO RESTART FILE AT STEP 46550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46550000 595.226 250.361 -18.5541 250.361 184.473 177.339 -18.5541 177.339 245.777 GPRESSURE: 46550000 606.3 165.852 -80.0866 192.475 251.539 113.318 25.0416 206.736 250.423 PRESSAVG: 46550000 21.9257 14.0819 107.302 14.0819 -1.84653 50.221 107.302 50.221 11.8567 GPRESSAVG: 46550000 23.8384 14.39 106.108 15.8964 -1.97782 51.9081 106.677 52.022 11.9962 TIMING: 46550000 CPU: 48244.4, 0.00907146/step Wall: 48244.4, 0.00907146/step, 8.69348 hours remaining, 3762.855469 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: 46550000 1857.5563 10294.3999 6882.8369 75.2674 -67864.8214 -407.6022 0.0000 0.0000 21997.3427 -27165.0205 310.8556 -49162.3631 -26986.2836 310.5112 341.8254 369.4211 311007.1274 10.6453 11.2856 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46550000 PRESSURE: 46550500 228.805 -17.4256 -455.968 -17.4256 504.802 78.5188 -455.968 78.5188 984.597 GPRESSURE: 46550500 286.596 -28.1381 -298.07 -66.0771 587.756 109.61 -422.77 135.735 894.12 PRESSAVG: 46550500 -13.5731 -6.58006 -19.5904 -6.58006 -28.9826 21.0457 -19.5904 21.0457 -23.0261 GPRESSAVG: 46550500 -13.0731 -6.41767 -19.585 -7.80246 -29.8151 20.8271 -19.8161 18.0566 -23.0766 TIMING: 46550500 CPU: 48248.9, 0.00888223/step Wall: 48248.9, 0.00888223/step, 8.51091 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46550500 1827.8646 10309.5062 6850.7908 87.5384 -67975.1616 -231.6066 0.0000 0.0000 21937.9292 -27193.1389 310.0160 -49131.0681 -27021.4334 310.2366 572.7347 589.4908 312015.1550 -21.8606 -21.9883 LDB: ============= START OF LOAD BALANCING ============== 48254.4 LDB: ============== END OF LOAD BALANCING =============== 48254.4 LDB: =============== DONE WITH MIGRATION ================ 48254.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48254.8 LDB: Largest compute 2464 load 0.036337 is 12.1% of average load 0.299913 LDB: Average compute 0.011318 is 3.8% of average load 0.299913 LDB: TIME 48254.8 LOAD: AVG 0.299913 MAX 0.329044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48254.8 LOAD: AVG 0.299913 MAX 0.329044 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48254.8 LOAD: AVG 0.299913 MAX 0.317315 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48254.8 LDB: =============== DONE WITH MIGRATION ================ 48254.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46551000 -521.916 190.341 -79.4219 190.341 -443.218 26.7759 -79.4219 26.7759 -541.503 GPRESSURE: 46551000 -526.366 272.418 5.71085 295.423 -466.428 6.16794 -56.989 -34.9074 -507.046 PRESSAVG: 46551000 30.3644 38.4634 4.1138 38.4634 18.704 -31.6654 4.1138 -31.6654 57.0176 GPRESSAVG: 46551000 29.0519 39.0863 2.24226 39.4409 19.8 -32.843 3.98819 -29.4065 56.5782 TIMING: 46551000 CPU: 48253.4, 0.00892695/step Wall: 48253.4, 0.00892695/step, 8.55252 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46551000 1894.3924 10344.7570 6812.7317 93.5012 -67711.9513 -622.1406 0.0000 0.0000 22247.5850 -26941.1245 314.3919 -49188.7095 -26762.1449 312.2071 -502.2121 -499.9466 313781.4928 35.3620 35.1434 PRESSURE: 46551500 319.995 41.4005 -10.9827 41.4005 -200.457 4.3503 -10.9827 4.3503 -205.642 GPRESSURE: 46551500 169.787 118.276 -121.489 -14.4057 -100.627 232.569 91.8743 117.01 -100.383 PRESSAVG: 46551500 1.16815 18.6804 26.9854 18.6804 3.77225 -79.0363 26.9854 -79.0363 -12.5825 GPRESSAVG: 46551500 3.93389 19.0878 27.1167 15.8543 4.62621 -76.4124 29.7497 -79.0554 -11.2791 TIMING: 46551500 CPU: 48257.8, 0.00896845/step Wall: 48257.8, 0.00896845/step, 8.59103 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46551500 1867.9271 10459.8237 6838.0984 83.7972 -67996.0114 -269.0839 0.0000 0.0000 21924.2205 -27091.2284 309.8222 -49015.4490 -26915.8190 312.1350 -28.7017 -10.4078 312219.9209 -2.5474 -0.9063 PRESSURE: 46552000 -14.5549 -97.2469 70.8245 -97.2469 152.457 -299.675 70.8245 -299.675 235.049 GPRESSURE: 46552000 -21.1331 -79.5986 123.931 96.1691 308.895 -343.129 62.8948 -326.896 82.4581 PRESSAVG: 46552000 -30.0437 -59.9179 -53.0894 -59.9179 56.4997 12.7948 -53.0894 12.7948 32.9144 GPRESSAVG: 46552000 -29.1939 -59.6203 -53.3592 -60.567 55.456 12.796 -52.9801 13.4602 31.5977 TIMING: 46552000 CPU: 48262.3, 0.00891541/step Wall: 48262.3, 0.00891541/step, 8.53898 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46552000 1848.7664 10175.1086 6811.5856 72.3343 -67742.1914 -573.9707 0.0000 0.0000 22033.6603 -27374.7071 311.3688 -49408.3673 -27206.7399 310.3151 124.3169 123.4065 313091.2350 19.7901 19.2866 PRESSURE: 46552500 -28.8112 -279.828 -324.25 -279.828 -290.78 -149.213 -324.25 -149.213 166.689 GPRESSURE: 46552500 -46.2293 -380.983 -93.1002 -195.279 -150.737 -146.97 -149.242 -50.8108 25.4271 PRESSAVG: 46552500 -40.4879 13.6907 -56.2431 13.6907 -26.3797 -7.22122 -56.2431 -7.22122 17.4636 GPRESSAVG: 46552500 -41.7007 12.2151 -54.8035 14.9215 -29.1316 -7.26195 -54.9116 -7.17627 15.7992 TIMING: 46552500 CPU: 48266.8, 0.00895385/step Wall: 48266.8, 0.00895385/step, 8.57456 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46552500 1886.4366 10471.9969 6841.5399 82.6364 -67993.5872 -424.9523 0.0000 0.0000 21727.8372 -27408.0924 307.0470 -49135.9296 -27243.9384 309.3590 -50.9675 -57.1796 312907.0425 -16.4680 -18.3443 LDB: ============= START OF LOAD BALANCING ============== 48268.7 LDB: ============== END OF LOAD BALANCING =============== 48268.7 LDB: =============== DONE WITH MIGRATION ================ 48268.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48269.1 LDB: Largest compute 280 load 0.039332 is 13.2% of average load 0.298839 LDB: Average compute 0.011279 is 3.8% of average load 0.298839 LDB: TIME 48269.1 LOAD: AVG 0.298839 MAX 0.326241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48269.1 LOAD: AVG 0.298839 MAX 0.326241 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48269.1 LOAD: AVG 0.298839 MAX 0.316724 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48269.1 LDB: =============== DONE WITH MIGRATION ================ 48269.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46553000 816.962 -62.0297 826.513 -62.0297 575.891 -132.098 826.513 -132.098 769.05 GPRESSURE: 46553000 856.535 -93.1864 726.456 0.478157 690.463 0.490421 841.919 -159.585 659.744 PRESSAVG: 46553000 31.5067 -45.4046 9.23498 -45.4046 -36.6621 30.0018 9.23498 30.0018 -8.23779 GPRESSAVG: 46553000 31.562 -44.6984 7.94437 -45.9887 -37.0382 30.5657 6.96417 29.3286 -7.90011 TIMING: 46553000 CPU: 48271.2, 0.00893281/step Wall: 48271.2, 0.00893281/step, 8.55316 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46553000 1787.8661 10322.6881 6852.0032 80.4031 -68080.7431 -284.4926 0.0000 0.0000 21912.5390 -27409.7361 309.6572 -49322.2752 -27240.0878 309.1687 720.6345 735.5805 311626.6903 -4.4644 -4.4588 PRESSURE: 46553500 -459.122 39.9669 46.1347 39.9669 -643.682 -303.962 46.1347 -303.962 -100.787 GPRESSURE: 46553500 -467.584 229.208 55.7269 113.251 -498.69 -32.7184 231.723 -345.263 -103.97 PRESSAVG: 46553500 17.3046 9.31594 -9.12723 9.31594 -4.42028 -4.7726 -9.12723 -4.7726 30.043 GPRESSAVG: 46553500 17.4106 8.22318 -8.15359 8.32694 -3.89628 -3.2898 -7.83091 -4.48003 28.6995 TIMING: 46553500 CPU: 48275.7, 0.00890363/step Wall: 48275.7, 0.00890363/step, 8.52399 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46553500 1893.5968 10446.8622 6844.1400 79.8717 -67512.7349 -754.9682 0.0000 0.0000 21927.8099 -27075.4226 309.8730 -49003.2325 -26903.3444 310.8197 -401.1972 -356.7479 310800.5524 14.3091 14.0713 PRESSURE: 46554000 -376.08 -448.249 -346.465 -448.249 -15.6324 154.418 -346.465 154.418 -343.928 GPRESSURE: 46554000 -279.703 -350.76 -234.499 -597.251 -90.2906 161.43 -383.658 204.572 -276.802 PRESSAVG: 46554000 83.2547 13.5119 9.5241 13.5119 -66.3643 -1.65997 9.5241 -1.65997 33.7371 GPRESSAVG: 46554000 82.1106 12.8363 9.72025 15.1487 -66.6449 -3.17678 9.18717 -0.360954 35.8767 TIMING: 46554000 CPU: 48280.1, 0.00888909/step Wall: 48280.1, 0.00888909/step, 8.50883 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46554000 1852.6816 10204.9432 6778.6559 87.6213 -67849.5371 -455.1079 0.0000 0.0000 22112.7106 -27268.0324 312.4859 -49380.7430 -27094.1351 310.9711 -245.2135 -215.5987 311773.2878 16.8758 17.1141 LDB: ============= START OF LOAD BALANCING ============== 48283 LDB: ============== END OF LOAD BALANCING =============== 48283 LDB: =============== DONE WITH MIGRATION ================ 48283 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48283.3 LDB: Largest compute 280 load 0.039093 is 13.0% of average load 0.300805 LDB: Average compute 0.011352 is 3.8% of average load 0.300805 LDB: TIME 48283.3 LOAD: AVG 0.300805 MAX 0.329274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48283.3 LOAD: AVG 0.300805 MAX 0.329274 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48283.3 LOAD: AVG 0.300805 MAX 0.316767 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48283.3 LDB: =============== DONE WITH MIGRATION ================ 48283.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46554500 -184.359 -289.547 -159.801 -289.547 106.163 63.4833 -159.801 63.4833 -560.021 GPRESSURE: 46554500 -117.642 -207.953 -51.8928 -245.092 107.367 -39.2759 -27.5412 -77.4629 -519.57 PRESSAVG: 46554500 -27.6061 -12.8681 11.9327 -12.8681 25.6957 7.17703 11.9327 7.17703 -24.3222 GPRESSAVG: 46554500 -28.2337 -14.3873 12.4514 -14.5841 26.2584 7.97302 10.989 8.15861 -25.02 TIMING: 46554500 CPU: 48284.6, 0.00888926/step Wall: 48284.6, 0.00888926/step, 8.50776 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46554500 1945.3463 10519.6089 6859.6689 89.0545 -67851.2187 -517.3504 0.0000 0.0000 21822.6674 -27132.2229 308.3871 -48954.8904 -26963.5090 310.8789 -212.7389 -176.6147 311933.6271 -8.7442 -8.9984 WRITING COORDINATES TO DCD FILE AT STEP 46555000 WRITING COORDINATES TO RESTART FILE AT STEP 46555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46555000 -321.002 321.495 -446.305 321.495 -390.747 91.6269 -446.305 91.6269 -93.4224 GPRESSURE: 46555000 -248.11 300.614 -281.561 262.778 -445.421 115.989 -378.137 123.629 -64.2532 PRESSAVG: 46555000 4.70612 7.43298 14.1118 7.43298 -28.4295 6.20414 14.1118 6.20414 4.96333 GPRESSAVG: 46555000 2.67023 8.64981 13.1521 7.50405 -29.7316 8.29745 14.3376 5.64212 6.06135 TIMING: 46555000 CPU: 48289.1, 0.00905063/step Wall: 48289.1, 0.00905063/step, 8.66095 hours remaining, 3762.855469 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: 46555000 1836.0860 10330.6162 6837.7515 80.6579 -67835.5370 -540.5008 0.0000 0.0000 22043.1749 -27247.7512 311.5032 -49290.9261 -27069.6317 309.4032 -268.3906 -252.5945 311977.0870 -6.2534 -7.0000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46555000 PRESSURE: 46555500 -529.982 11.7818 -258.084 11.7819 -334.644 6.08922 -258.084 6.08922 253.197 GPRESSURE: 46555500 -630.704 -156.693 -237.301 30.8934 -406.157 -52.7627 -451.182 140.533 441.317 PRESSAVG: 46555500 11.1543 -27.4221 3.89119 -27.4221 -10.4368 -62.374 3.89119 -62.374 -0.107017 GPRESSAVG: 46555500 11.6502 -25.2961 3.09113 -24.8488 -10.0145 -59.5863 4.12395 -60.0421 -1.27019 TIMING: 46555500 CPU: 48293.5, 0.00887131/step Wall: 48293.5, 0.00887131/step, 8.48812 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46555500 1826.4577 10361.6669 6864.7638 69.7863 -67829.5537 -402.2009 0.0000 0.0000 21901.7586 -27207.3212 309.5048 -49109.0798 -27031.2432 310.0405 -203.8093 -198.5145 313293.2210 0.2035 0.1218 LDB: ============= START OF LOAD BALANCING ============== 48297.3 LDB: ============== END OF LOAD BALANCING =============== 48297.3 LDB: =============== DONE WITH MIGRATION ================ 48297.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48297.6 LDB: Largest compute 280 load 0.038971 is 13.0% of average load 0.299847 LDB: Average compute 0.011303 is 3.8% of average load 0.299847 LDB: TIME 48297.6 LOAD: AVG 0.299847 MAX 0.326226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48297.6 LOAD: AVG 0.299847 MAX 0.326226 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48297.6 LOAD: AVG 0.299847 MAX 0.316967 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48297.6 LDB: =============== DONE WITH MIGRATION ================ 48297.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46556000 421.406 -50.0113 -5.31621 -50.0113 -34.0084 -245.642 -5.31621 -245.642 64.1524 GPRESSURE: 46556000 444.087 -22.2427 -58.6842 -258.359 -74.5712 -206.928 -48.851 -241.407 51.3104 PRESSAVG: 46556000 8.20362 61.1914 25.8275 61.1914 -16.2195 -43.7965 25.8275 -43.7965 3.83923 GPRESSAVG: 46556000 6.79313 61.5098 26.0194 60.2027 -19.1121 -43.6315 25.4663 -43.932 4.20116 TIMING: 46556000 CPU: 48298, 0.00893405/step Wall: 48298, 0.00893405/step, 8.5469 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46556000 1808.4868 10288.0001 6784.3658 83.8735 -67803.9018 -500.7751 0.0000 0.0000 21923.0974 -27416.8534 309.8064 -49339.9508 -27242.7918 309.6462 150.5165 140.2753 312699.1087 -1.3922 -2.7059 PRESSURE: 46556500 -176.641 60.5798 -217.042 60.5798 -145.935 217.26 -217.042 217.26 -33.648 GPRESSURE: 46556500 -237.105 -18.3129 -176.062 355.789 -130.078 216.455 -278.222 139.043 48.4529 PRESSAVG: 46556500 4.6406 61.0088 34.3257 61.0088 -8.91494 -19.0729 34.3257 -19.0729 -23.3817 GPRESSAVG: 46556500 5.49784 62.2199 35.1735 63.0955 -8.52449 -19.7019 33.2827 -18.2211 -23.4513 TIMING: 46556500 CPU: 48302.4, 0.00887655/step Wall: 48302.4, 0.00887655/step, 8.49066 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46556500 1925.3740 10192.3752 6788.5533 82.1495 -67929.1041 -481.6531 0.0000 0.0000 21868.1833 -27554.1221 309.0303 -49422.3054 -27388.7857 307.3919 -118.7412 -106.2434 311799.1020 -9.2187 -8.8260 PRESSURE: 46557000 1141.25 162.036 70.6646 162.036 649.227 207.042 70.6646 207.042 -39.236 GPRESSURE: 46557000 1249.87 29.7835 131.976 171.79 534.231 2.40033 -103.147 285.196 -9.14948 PRESSAVG: 46557000 -74.7029 30.6579 -42.6884 30.6579 13.8431 -7.46489 -42.6884 -7.46489 -8.20359 GPRESSAVG: 46557000 -74.9859 30.2575 -40.5293 29.0522 14.2197 -8.52507 -41.3648 -6.17029 -10.1872 TIMING: 46557000 CPU: 48306.9, 0.00885072/step Wall: 48306.9, 0.00885072/step, 8.46473 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46557000 1815.0510 10263.7982 6810.9717 84.2649 -68173.0108 -323.2695 0.0000 0.0000 21952.9670 -27569.2275 310.2285 -49522.1945 -27389.2222 308.7263 583.7479 591.6497 311233.0625 -23.0211 -23.6511 LDB: ============= START OF LOAD BALANCING ============== 48311.5 LDB: ============== END OF LOAD BALANCING =============== 48311.5 LDB: =============== DONE WITH MIGRATION ================ 48311.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48311.8 LDB: Largest compute 280 load 0.042119 is 14.0% of average load 0.300562 LDB: Average compute 0.011309 is 3.8% of average load 0.300562 LDB: TIME 48311.8 LOAD: AVG 0.300562 MAX 0.316204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48311.8 LOAD: AVG 0.300562 MAX 0.316204 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48311.8 LOAD: AVG 0.300562 MAX 0.316204 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48311.8 LDB: =============== DONE WITH MIGRATION ================ 48311.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46557500 -33.3518 -110.23 -515.794 -110.23 -95.85 33.0388 -515.794 33.0388 -612.673 GPRESSURE: 46557500 -166.312 2.70553 -609.739 -76.3196 -15.0533 3.86583 -453.45 140.311 -524.252 PRESSAVG: 46557500 -42.114 -40.8849 -23.7699 -40.8849 -9.39371 39.292 -23.7699 39.292 -0.927476 GPRESSAVG: 46557500 -42.3286 -41.7805 -23.0487 -38.9894 -10.0653 39.6205 -24.7186 41.229 -0.0641796 TIMING: 46557500 CPU: 48311.3, 0.00888315/step Wall: 48311.3, 0.00888314/step, 8.49451 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46557500 1812.5156 10436.1465 6880.2425 86.0972 -67994.6692 -554.8951 0.0000 0.0000 21851.3317 -27483.2308 308.7922 -49334.5625 -27309.3918 308.8210 -247.2917 -235.2058 311270.0360 -17.4784 -17.4860 PRESSURE: 46558000 267.266 -51.3088 -2.22041 -51.3088 293.044 485.404 -2.22041 485.404 164.009 GPRESSURE: 46558000 288.345 -42.4433 -44.838 -19.0753 280.616 471.09 -176.571 694.807 236.411 PRESSAVG: 46558000 71.8914 51.2223 -6.57619 51.2223 -57.7563 10.0697 -6.57619 10.0697 -9.55751 GPRESSAVG: 46558000 71.6 52.0612 -6.01808 50.594 -58.5614 12.1069 -6.99492 10.8359 -9.04502 TIMING: 46558000 CPU: 48315.8, 0.00888875/step Wall: 48315.8, 0.00888875/step, 8.49864 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46558000 1866.7854 10220.1729 6860.0732 85.1502 -68045.4710 -312.6600 0.0000 0.0000 21945.4448 -27380.5045 310.1222 -49325.9493 -27211.4496 309.3619 241.4397 268.4571 311016.3692 1.5259 1.3312 PRESSURE: 46558500 2.33035 81.598 210.609 81.598 8.28178 -48.7589 210.609 -48.7589 80.0477 GPRESSURE: 46558500 16.1382 9.93143 89.7246 161.831 -53.4466 52.8981 109.008 43.6113 147.321 PRESSAVG: 46558500 80.0125 -40.0559 9.88774 -40.0559 -14.7472 10.1621 9.88774 10.1621 6.7288 GPRESSAVG: 46558500 79.436 -39.6259 10.3421 -37.2504 -14.419 9.58535 11.8836 10.9807 8.74158 TIMING: 46558500 CPU: 48320.2, 0.00890578/step Wall: 48320.2, 0.00890578/step, 8.51368 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46558500 1916.2673 10309.1110 6878.7132 87.2459 -67655.8495 -612.8588 0.0000 0.0000 21933.5752 -27143.7958 309.9544 -49077.3709 -26974.5645 309.2295 30.2199 36.6710 311585.1718 23.9980 24.5862 LDB: ============= START OF LOAD BALANCING ============== 48325.7 LDB: ============== END OF LOAD BALANCING =============== 48325.7 LDB: =============== DONE WITH MIGRATION ================ 48325.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48326 LDB: Largest compute 280 load 0.039508 is 13.2% of average load 0.299535 LDB: Average compute 0.011329 is 3.8% of average load 0.299535 LDB: TIME 48326 LOAD: AVG 0.299535 MAX 0.32802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48326.1 LOAD: AVG 0.299535 MAX 0.32802 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48326.1 LOAD: AVG 0.299535 MAX 0.317075 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48326.1 LDB: =============== DONE WITH MIGRATION ================ 48326.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46559000 -296.959 127.373 127.794 127.373 181.886 35.7417 127.794 35.7417 85.8234 GPRESSURE: 46559000 -65.4655 -78.3708 253.34 -73.3763 93.3684 -109.72 49.327 20.241 70.9973 PRESSAVG: 46559000 23.4659 -92.469 55.2082 -92.469 -28.7693 -17.3421 55.2082 -17.3421 20.1722 GPRESSAVG: 46559000 23.1342 -94.3091 55.6963 -92.842 -29.7724 -17.9502 53.7114 -21.1591 19.7872 TIMING: 46559000 CPU: 48324.6, 0.00887864/step Wall: 48324.6, 0.00887864/step, 8.4865 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46559000 1900.2804 10328.2578 6778.2476 72.7173 -67639.2871 -593.1486 0.0000 0.0000 21928.0943 -27224.8383 309.8770 -49152.9325 -27057.6681 310.1100 -9.7500 32.9667 311054.7647 4.9563 4.3830 PRESSURE: 46559500 93.468 326.243 425.05 326.243 -95.1732 -44.071 425.05 -44.071 -547.546 GPRESSURE: 46559500 185.651 458.557 209.5 248.998 -170.729 -136.828 414.496 34.9307 -563.422 PRESSAVG: 46559500 -8.04449 29.1616 10.7259 29.1616 44.7898 2.462 10.7259 2.462 2.21361 GPRESSAVG: 46559500 -7.28489 27.7878 10.0508 28.7203 45.8894 1.00507 12.6338 3.52682 0.81349 TIMING: 46559500 CPU: 48329.1, 0.00887689/step Wall: 48329.1, 0.00887689/step, 8.4836 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46559500 1865.6088 10332.6743 6773.3820 86.6884 -67777.9270 -576.4583 0.0000 0.0000 22058.1926 -27237.8392 311.7155 -49296.0319 -27053.1537 310.8499 -183.0839 -182.8332 311673.0583 12.9863 13.1393 WRITING COORDINATES TO DCD FILE AT STEP 46560000 WRITING COORDINATES TO RESTART FILE AT STEP 46560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46560000 -50.1362 75.4123 226.176 75.4123 149.773 68.0173 226.176 68.0173 182.888 GPRESSURE: 46560000 108.297 99.1871 239.745 265.584 207.398 70.2956 285.333 90.8174 49.7211 PRESSAVG: 46560000 39.4859 35.3839 -18.8209 35.3839 -20.5623 11.0947 -18.8209 11.0947 5.62681 GPRESSAVG: 46560000 39.5462 36.8887 -19.0235 36.2244 -20.9573 9.42348 -16.8738 10.0899 6.31954 TIMING: 46560000 CPU: 48333.6, 0.00894128/step Wall: 48333.6, 0.00894128/step, 8.54389 hours remaining, 3762.855469 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: 46560000 1886.2868 10510.2819 6825.3998 75.8218 -67755.5928 -738.2698 0.0000 0.0000 21882.0863 -27313.9860 309.2268 -49196.0723 -27133.2151 310.0267 94.1751 121.8052 310374.0376 8.1835 8.3028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46560000 PRESSURE: 46560500 204.657 -80.043 94.4879 -80.043 511.34 -286.84 94.4879 -286.84 -156.705 GPRESSURE: 46560500 188.901 10.3593 -41.9107 -106.468 370.287 -109.668 -4.77134 -274.638 -29.8435 PRESSAVG: 46560500 24.5685 -21.4607 39.5105 -21.4607 -89.342 -1.77633 39.5105 -1.77633 5.12778 GPRESSAVG: 46560500 23.172 -21.8703 39.9392 -20.1604 -88.2922 -2.32087 39.7661 -3.67284 6.67993 TIMING: 46560500 CPU: 48338, 0.00898605/step Wall: 48338, 0.00898605/step, 8.58542 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46560500 1881.1892 10402.2533 6804.7571 75.0424 -67974.3566 -473.4835 0.0000 0.0000 21925.9379 -27358.6603 309.8465 -49284.5981 -27190.0018 309.3309 186.4305 176.4481 311288.0903 -19.8819 -19.4801 LDB: ============= START OF LOAD BALANCING ============== 48340 LDB: ============== END OF LOAD BALANCING =============== 48340 LDB: =============== DONE WITH MIGRATION ================ 48340 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48340.4 LDB: Largest compute 280 load 0.042622 is 14.1% of average load 0.301388 LDB: Average compute 0.011384 is 3.8% of average load 0.301388 LDB: TIME 48340.4 LOAD: AVG 0.301388 MAX 0.323248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48340.4 LOAD: AVG 0.301388 MAX 0.323248 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48340.4 LOAD: AVG 0.301388 MAX 0.319379 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48340.4 LDB: =============== DONE WITH MIGRATION ================ 48340.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46561000 182.684 -58.9313 221.199 -58.9313 84.6191 -10.7529 221.199 -10.7529 -103.752 GPRESSURE: 46561000 305.083 237.428 314.493 255.216 59.3849 88.4199 247.875 -101.314 -83.5765 PRESSAVG: 46561000 24.7281 -46.8925 143.096 -46.8925 -33.2373 -1.01476 143.096 -1.01476 -12.6226 GPRESSAVG: 46561000 25.7536 -46.3693 143.953 -47.8832 -32.2937 0.264824 142.752 -2.72318 -12.9336 TIMING: 46561000 CPU: 48342.6, 0.00905518/step Wall: 48342.6, 0.00905518/step, 8.65021 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46561000 1839.8894 10292.8088 6819.2373 80.1602 -67408.7213 -773.9011 0.0000 0.0000 21948.5556 -27201.9711 310.1661 -49150.5267 -27025.1470 309.4356 54.5170 93.6304 311870.8596 -7.0439 -6.4912 PRESSURE: 46561500 -353.893 135.171 -165.637 135.171 -78.75 125.591 -165.637 125.591 -369.14 GPRESSURE: 46561500 -246.115 80.2758 -60.7509 -85.2629 -66.3901 -25.4835 -308.641 -95.8965 -424.742 PRESSAVG: 46561500 26.6364 11.4517 29.7016 11.4517 -19.4179 -28.7708 29.7016 -28.7708 -0.314399 GPRESSAVG: 46561500 26.9651 10.2993 27.6238 11.2767 -20.3014 -29.5008 30.9518 -28.2533 -0.780959 TIMING: 46561500 CPU: 48347.1, 0.00904103/step Wall: 48347.1, 0.00904103/step, 8.63544 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46561500 1923.3968 10339.4587 6815.5898 84.0278 -67712.0888 -575.9328 0.0000 0.0000 21813.9176 -27311.6309 308.2635 -49125.5485 -27134.0052 310.8272 -267.2609 -245.7491 310434.5600 2.3013 1.9609 PRESSURE: 46562000 172.576 63.0475 -169.506 63.0475 -138.284 215.972 -169.506 215.972 -192.287 GPRESSURE: 46562000 133.086 -85.859 -143.764 17.6976 -144.491 70.643 -241.113 37.6257 -95.0505 PRESSAVG: 46562000 33.1022 -0.232902 75.2504 -0.232902 -32.3507 27.349 75.2504 27.349 -23.7584 GPRESSAVG: 46562000 33.6661 1.40159 75.5367 -1.16238 -32.6302 28.4994 75.489 27.0528 -22.8301 TIMING: 46562000 CPU: 48351.6, 0.00896078/step Wall: 48351.6, 0.00896078/step, 8.55754 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46562000 1886.8744 10470.2249 6811.6611 91.0393 -67866.3550 -457.6636 0.0000 0.0000 21910.2117 -27154.0071 309.6243 -49064.2189 -26991.8916 309.6817 -52.6647 -35.4850 311436.9618 -7.6690 -7.2647 LDB: ============= START OF LOAD BALANCING ============== 48354.4 LDB: ============== END OF LOAD BALANCING =============== 48354.4 LDB: =============== DONE WITH MIGRATION ================ 48354.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48354.8 LDB: Largest compute 111 load 0.036417 is 12.1% of average load 0.301426 LDB: Average compute 0.011331 is 3.8% of average load 0.301426 LDB: TIME 48354.8 LOAD: AVG 0.301426 MAX 0.329784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48354.8 LOAD: AVG 0.301426 MAX 0.329784 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48354.8 LOAD: AVG 0.301426 MAX 0.319476 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48354.8 LDB: =============== DONE WITH MIGRATION ================ 48354.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46562500 -292.986 240.934 -48.377 240.934 -424.448 214.683 -48.377 214.683 -38.3321 GPRESSURE: 46562500 -523.731 217.426 -83.9809 430.431 -340.129 96.3752 93.3231 341.281 130.665 PRESSAVG: 46562500 35.1166 43.25 -11.9481 43.25 31.0629 28.5698 -11.9481 28.5698 6.63627 GPRESSAVG: 46562500 32.7368 44.9133 -13.0366 44.6022 29.8834 30.3772 -13.1822 29.6891 8.84992 TIMING: 46562500 CPU: 48356.1, 0.0089659/step Wall: 48356.1, 0.0089659/step, 8.56119 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46562500 1870.1876 10402.0844 6878.0277 102.2139 -67889.4294 -493.5688 0.0000 0.0000 22011.7452 -27118.7393 311.0591 -49130.4845 -26946.3712 310.7403 -251.9218 -244.3982 311593.1682 24.2719 23.8234 PRESSURE: 46563000 -193.17 65.8428 -149.375 65.8428 -314.043 89.2477 -149.375 89.2477 -385.306 GPRESSURE: 46563000 -307.36 -77.3122 -57.8006 -117.875 -292.216 205.256 -104.604 -37.3256 -337.639 PRESSAVG: 46563000 -23.9411 34.3924 6.35269 34.3924 54.0257 7.33333 6.35269 7.33334 -11.5039 GPRESSAVG: 46563000 -23.575 32.5237 5.68539 34.7999 55.877 7.28176 6.37612 6.54263 -11.5445 TIMING: 46563000 CPU: 48360.5, 0.00889122/step Wall: 48360.5, 0.00889122/step, 8.48864 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46563000 1878.6060 10360.4752 6801.2304 69.9025 -67641.8829 -620.8682 0.0000 0.0000 22030.8840 -27121.6530 311.3295 -49152.5370 -26945.2277 310.7790 -297.5060 -312.4053 310702.1456 6.1936 6.9192 PRESSURE: 46563500 237.499 105.561 322.974 105.561 337.638 317.307 322.974 317.307 -3.89336 GPRESSURE: 46563500 266.169 -50.3011 223.994 354.744 421.805 272.995 371.062 361.019 -85.7532 PRESSAVG: 46563500 -3.22567 -18.3938 -27.6576 -18.3938 17.2305 -11.8743 -27.6576 -11.8743 -11.0965 GPRESSAVG: 46563500 -4.10431 -18.1229 -26.8151 -18.5826 16.4314 -10.8296 -26.0035 -10.0201 -11.7859 TIMING: 46563500 CPU: 48365, 0.00901792/step Wall: 48365, 0.00901792/step, 8.60835 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46563500 1865.5383 10229.9144 6833.1558 76.9065 -67730.6548 -588.4513 0.0000 0.0000 21980.4795 -27333.1115 310.6173 -49313.5911 -27158.1706 309.7700 190.4147 200.7401 311147.4333 0.9694 0.1804 LDB: ============= START OF LOAD BALANCING ============== 48368.8 LDB: ============== END OF LOAD BALANCING =============== 48368.8 LDB: =============== DONE WITH MIGRATION ================ 48368.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48369.1 LDB: Largest compute 2492 load 0.037237 is 12.4% of average load 0.299524 LDB: Average compute 0.011336 is 3.8% of average load 0.299524 LDB: TIME 48369.1 LOAD: AVG 0.299524 MAX 0.323806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48369.1 LOAD: AVG 0.299524 MAX 0.323806 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48369.1 LOAD: AVG 0.299524 MAX 0.317454 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48369.1 LDB: =============== DONE WITH MIGRATION ================ 48369.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46564000 610.881 -32.6425 -97.1899 -32.6425 -163.753 -151.234 -97.1899 -151.234 -191.176 GPRESSURE: 46564000 505.105 -84.7715 -17.2511 119.67 -40.4381 -180.115 -19.2206 -94.3892 -206.002 PRESSAVG: 46564000 17.4481 45.6149 13.3103 45.6149 -34.8483 -16.0676 13.3103 -16.0676 -10.8197 GPRESSAVG: 46564000 18.3992 43.8525 13.8056 47.4766 -33.3459 -16.3579 11.236 -16.9842 -11.2558 TIMING: 46564000 CPU: 48369.5, 0.00896787/step Wall: 48369.5, 0.00896787/step, 8.55934 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46564000 1877.8286 10339.6969 6855.5553 85.1037 -67694.0033 -643.5383 0.0000 0.0000 22120.9621 -27058.3949 312.6025 -49179.3570 -26887.4250 310.2192 85.3174 86.2213 312007.6030 -9.4066 -8.7342 PRESSURE: 46564500 -446.544 270.858 -99.4503 270.858 218.279 -186.299 -99.4503 -186.299 -452.792 GPRESSURE: 46564500 -356.341 436.105 -87.8779 301.471 139.546 -137.456 -61.0768 -202.312 -459.661 PRESSAVG: 46564500 4.80877 87.143 -11.5582 87.143 -7.28779 0.738255 -11.5582 0.738255 4.13556 GPRESSAVG: 46564500 4.90399 87.3852 -13.0798 85.9109 -8.1627 0.652849 -11.4843 0.961806 6.0546 TIMING: 46564500 CPU: 48373.9, 0.00888234/step Wall: 48373.9, 0.00888234/step, 8.47646 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46564500 1798.6476 10213.7539 6814.1130 80.1507 -67509.0781 -579.4208 0.0000 0.0000 21971.7931 -27210.0406 310.4945 -49181.8337 -27032.7292 310.1068 -227.0191 -225.4853 312609.4052 0.5522 0.9320 WRITING COORDINATES TO DCD FILE AT STEP 46565000 WRITING COORDINATES TO RESTART FILE AT STEP 46565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46565000 -66.3876 63.6805 38.563 63.6805 -164.596 90.2807 38.563 90.2807 -3.6503 GPRESSURE: 46565000 -48.9933 117.979 119.675 309.689 -196.801 72.201 113.459 -34.3164 91.892 PRESSAVG: 46565000 13.4424 -2.56975 -19.4987 -2.56975 -14.5044 9.1902 -19.4987 9.1902 14.1203 GPRESSAVG: 46565000 11.7357 -1.2346 -18.8363 -2.42877 -15.0616 8.17169 -18.9933 10.3663 14.4427 TIMING: 46565000 CPU: 48378.4, 0.00885585/step Wall: 48378.4, 0.00885585/step, 8.44996 hours remaining, 3762.855469 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: 46565000 1870.7427 10244.7969 6855.6776 72.4294 -67606.0477 -594.3021 0.0000 0.0000 22093.3978 -27063.3053 312.2130 -49156.7031 -26879.7512 310.4689 -78.2112 -51.3008 311175.0999 4.3528 3.7056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46565000 LDB: ============= START OF LOAD BALANCING ============== 48383 LDB: ============== END OF LOAD BALANCING =============== 48383 LDB: =============== DONE WITH MIGRATION ================ 48383 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48383.3 LDB: Largest compute 2615 load 0.036957 is 12.2% of average load 0.301776 LDB: Average compute 0.011366 is 3.8% of average load 0.301776 LDB: TIME 48383.3 LOAD: AVG 0.301776 MAX 0.33252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48383.3 LOAD: AVG 0.301776 MAX 0.33252 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48383.3 LOAD: AVG 0.301776 MAX 0.318808 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48383.4 LDB: =============== DONE WITH MIGRATION ================ 48383.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46565500 -427.311 243.049 18.7028 243.049 -85.9715 -155.86 18.7028 -155.86 305.617 GPRESSURE: 46565500 -296.943 171.711 56.3743 -18.525 13.8741 -211.199 3.25244 -130.315 64.356 PRESSAVG: 46565500 3.46031 25.2082 23.9534 25.2082 -11.0546 -9.90459 23.9534 -9.90459 -1.44279 GPRESSAVG: 46565500 1.90195 22.7432 23.7701 27.0082 -9.37423 -9.51622 23.944 -11.3331 -1.90412 TIMING: 46565500 CPU: 48382.8, 0.00893302/step Wall: 48382.8, 0.00893302/step, 8.52235 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46565500 1853.5943 10211.5992 6891.2036 78.7398 -67707.7291 -545.0228 0.0000 0.0000 22023.0046 -27194.6106 311.2182 -49217.6152 -27019.5753 310.2783 -69.2221 -72.9044 310069.4416 -3.0124 -3.1255 PRESSURE: 46566000 -208.36 -22.7837 -133.264 -22.7837 309.592 215.12 -133.264 215.12 127.08 GPRESSURE: 46566000 -170.522 -25.1159 -270.572 171.615 288.972 275.748 -145.542 274.663 174.711 PRESSAVG: 46566000 -19.3226 96.1326 12.1421 96.1326 -56.9659 -50.012 12.1421 -50.012 2.58137 GPRESSAVG: 46566000 -19.9366 98.3969 12.6392 97.8321 -57.9922 -48.7694 11.98 -50.1498 3.28682 TIMING: 46566000 CPU: 48387.3, 0.0088905/step Wall: 48387.3, 0.0088905/step, 8.48055 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46566000 1866.1776 10400.1747 6861.5602 76.4966 -67588.9473 -828.1922 0.0000 0.0000 21948.6736 -27264.0569 310.1678 -49212.7305 -27085.7197 309.5892 76.1038 97.7204 311887.9486 -24.5691 -24.8807 PRESSURE: 46566500 246.306 255.506 -262.85 255.506 -266.459 95.0957 -262.85 95.0957 -419.103 GPRESSURE: 46566500 175.339 222.531 -260.124 45.3333 -184.541 71.1456 -191.665 -59.9894 -282.388 PRESSAVG: 46566500 41.153 41.3712 -3.25471 41.3712 -48.7178 -58.1482 -3.25471 -58.1482 -36.6795 GPRESSAVG: 46566500 40.9456 39.9712 -2.83071 43.0623 -49.0665 -57.759 -3.70352 -56.0788 -35.5006 TIMING: 46566500 CPU: 48391.7, 0.0088586/step Wall: 48391.7, 0.0088586/step, 8.44889 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46566500 1922.2690 10345.0724 6854.0018 78.6247 -67946.0076 -490.8085 0.0000 0.0000 21785.4180 -27451.4302 307.8607 -49236.8482 -27280.9197 309.4812 -146.4189 -97.1967 311895.3508 -14.7481 -14.5405 LDB: ============= START OF LOAD BALANCING ============== 48397.2 LDB: ============== END OF LOAD BALANCING =============== 48397.2 LDB: =============== DONE WITH MIGRATION ================ 48397.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48397.6 LDB: Largest compute 2465 load 0.039152 is 13.0% of average load 0.301936 LDB: Average compute 0.011367 is 3.8% of average load 0.301936 LDB: TIME 48397.6 LOAD: AVG 0.301936 MAX 0.329226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48397.6 LOAD: AVG 0.301936 MAX 0.329226 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48397.6 LOAD: AVG 0.301936 MAX 0.319398 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48397.6 LDB: =============== DONE WITH MIGRATION ================ 48397.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46567000 498.652 -134.469 158.519 -134.469 143.382 -100.911 158.519 -100.911 5.1602 GPRESSURE: 46567000 478.304 -79.115 54.0841 -29.2492 189.131 -79.1739 298.416 -315.629 3.63679 PRESSAVG: 46567000 38.259 -40.482 20.1073 -40.482 -79.858 -11.9912 20.1073 -11.9912 -2.64 GPRESSAVG: 46567000 39.2804 -41.6262 17.575 -40.3136 -80.33 -13.4395 22.135 -14.5699 -1.65485 TIMING: 46567000 CPU: 48396.2, 0.00898834/step Wall: 48396.2, 0.00898834/step, 8.57138 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46567000 1815.9982 10390.7061 6860.6094 84.9846 -67584.3752 -744.2917 0.0000 0.0000 21719.6167 -27456.7520 306.9309 -49176.3687 -27294.0304 309.0916 215.7315 223.6905 311033.0565 -14.7463 -14.2348 PRESSURE: 46567500 -492.049 358.873 -288.861 358.873 -63.7033 187.615 -288.861 187.615 25.4059 GPRESSURE: 46567500 -434.353 359.697 -154.666 103.408 -15.6072 211.651 -435.313 161.521 -56.539 PRESSAVG: 46567500 39.7589 18.8973 -7.20724 18.8973 20.3401 -29.0987 -7.20724 -29.0987 2.83059 GPRESSAVG: 46567500 38.6494 19.0415 -5.88423 17.697 22.764 -29.7547 -8.35639 -28.0254 3.1329 TIMING: 46567500 CPU: 48400.6, 0.00888366/step Wall: 48400.6, 0.00888366/step, 8.47032 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46567500 1903.2513 10394.3431 6822.1869 77.4987 -67676.6819 -661.6859 0.0000 0.0000 21973.2927 -27167.7949 310.5157 -49141.0876 -26996.6134 310.0079 -176.7821 -168.8329 312852.7655 20.9765 21.5154 PRESSURE: 46568000 355.581 -40.1019 24.4415 -40.1019 275.973 -356.025 24.4415 -356.025 79.1257 GPRESSURE: 46568000 362.805 -186.842 -110.704 -3.93152 303.861 -185.681 125.261 -227.238 131.764 PRESSAVG: 46568000 -1.13177 -23.7353 -7.83684 -23.7353 43.0952 27.0586 -7.83684 27.0586 26.787 GPRESSAVG: 46568000 -0.233579 -22.4274 -9.79076 -24.1703 41.762 27.3274 -7.11684 26.7963 27.8803 TIMING: 46568000 CPU: 48405.1, 0.00891244/step Wall: 48405.1, 0.00891244/step, 8.49652 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46568000 1883.0297 10317.1131 6814.7133 81.1938 -67938.9399 -590.4226 0.0000 0.0000 22000.1080 -27433.2046 310.8946 -49433.3126 -27256.0112 309.4549 236.8931 266.1433 311790.2569 22.9168 23.1362 PRESSURE: 46568500 397.58 -100.842 249.183 -100.842 -434.565 -99.8085 249.183 -99.8085 -265.879 GPRESSURE: 46568500 337.099 85.7303 138.439 -116.575 -407.691 -90.9916 161.911 -2.61732 -166.044 PRESSAVG: 46568500 -5.74039 -30.8745 6.92544 -30.8745 40.1233 -47.8959 6.92544 -47.8959 -21.6228 GPRESSAVG: 46568500 -5.19157 -30.755 6.21715 -30.9399 41.7293 -48.2056 5.93665 -46.4558 -20.6056 TIMING: 46568500 CPU: 48409.6, 0.00890922/step Wall: 48409.6, 0.00890922/step, 8.49222 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46568500 1883.9088 10309.8345 6852.4349 75.0543 -68021.1097 -493.3094 0.0000 0.0000 21960.4193 -27432.7674 310.3338 -49393.1867 -27255.6311 308.9423 -100.9548 -78.8784 310297.3400 4.2534 5.3107 LDB: ============= START OF LOAD BALANCING ============== 48411.5 LDB: ============== END OF LOAD BALANCING =============== 48411.5 LDB: =============== DONE WITH MIGRATION ================ 48411.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48411.9 LDB: Largest compute 280 load 0.039704 is 13.2% of average load 0.301437 LDB: Average compute 0.011336 is 3.8% of average load 0.301437 LDB: TIME 48411.9 LOAD: AVG 0.301437 MAX 0.326703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48411.9 LOAD: AVG 0.301437 MAX 0.326703 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48411.9 LOAD: AVG 0.301437 MAX 0.3195 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48411.9 LDB: =============== DONE WITH MIGRATION ================ 48411.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46569000 453.954 145.489 -43.0353 145.489 -170.518 44.6327 -43.0353 44.6327 50.2268 GPRESSURE: 46569000 183.013 83.9393 -219.889 191.17 54.7408 20.3845 102.382 166.408 110.082 PRESSAVG: 46569000 109.422 -12.384 26.7689 -12.384 -128.603 -14.8954 26.7689 -14.8954 -9.29803 GPRESSAVG: 46569000 110.252 -11.9154 28.5481 -10.3898 -130.007 -15.7558 23.981 -15.9972 -7.55606 TIMING: 46569000 CPU: 48414, 0.00892678/step Wall: 48414, 0.00892678/step, 8.50772 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46569000 1846.2652 10370.1051 6836.7069 81.1252 -67803.2959 -538.8023 0.0000 0.0000 21834.0655 -27373.8302 308.5482 -49207.8957 -27204.0197 308.6893 111.2209 115.9452 311939.0149 -9.4930 -9.1036 PRESSURE: 46569500 494.184 -53.6194 -200.64 -53.6194 -80.3255 -91.1363 -200.64 -91.1363 -73.9988 GPRESSURE: 46569500 316.999 48.8574 -281.045 -62.8634 -84.4544 -149.783 -132.312 -222.659 193.731 PRESSAVG: 46569500 69.1194 16.1783 16.3682 16.1783 -50.7247 -12.1892 16.3682 -12.1892 6.87287 GPRESSAVG: 46569500 71.1337 15.8007 16.2504 15.8021 -52.5483 -13.9627 18.9029 -12.3206 6.37416 TIMING: 46569500 CPU: 48418.5, 0.00893718/step Wall: 48418.5, 0.00893718/step, 8.51639 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46569500 1911.9224 10394.3377 6844.3361 81.0674 -67538.5888 -729.5597 0.0000 0.0000 22068.9042 -26967.5806 311.8668 -49036.4848 -26800.4448 311.2877 113.2867 142.0918 310993.2300 8.4225 8.3199 PRESSURE: 46570000 -49.5915 68.523 134.339 68.523 173.472 86.314 134.339 86.314 -689.198 GPRESSURE: 46570000 77.3726 56.7862 152.017 8.09068 0.910665 187.107 253.979 250.202 -576.367 PRESSAVG: 46570000 -33.1888 40.6689 27.0983 40.6689 -22.025 24.7005 27.0983 24.7005 -6.20796 GPRESSAVG: 46570000 -31.488 40.0436 25.7372 40.7906 -22.742 23.6842 25.7577 24.9151 -7.24177 TIMING: 46570000 CPU: 48423, 0.00899495/step Wall: 48423, 0.00899495/step, 8.57018 hours remaining, 3762.855469 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: 46570000 1850.7240 10455.0268 6848.4274 81.6626 -67677.0807 -727.5644 0.0000 0.0000 21844.7959 -27324.0085 308.6998 -49168.8044 -27156.3416 311.0496 -188.4394 -166.0279 311750.0848 -20.4739 -20.4906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46570000 WRITING COORDINATES TO DCD FILE AT STEP 46570000 WRITING COORDINATES TO RESTART FILE AT STEP 46570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46570000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 48425.9 LDB: ============== END OF LOAD BALANCING =============== 48425.9 LDB: =============== DONE WITH MIGRATION ================ 48425.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48426.3 LDB: Largest compute 114 load 0.036761 is 12.2% of average load 0.301392 LDB: Average compute 0.011305 is 3.8% of average load 0.301392 LDB: TIME 48426.3 LOAD: AVG 0.301392 MAX 0.326704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48426.3 LOAD: AVG 0.301392 MAX 0.326704 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48426.3 LOAD: AVG 0.301392 MAX 0.319141 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48426.3 LDB: =============== DONE WITH MIGRATION ================ 48426.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46570500 -717.934 -15.7381 -492.153 -15.7381 -263.128 -26.8633 -492.153 -26.8633 -160.103 GPRESSURE: 46570500 -677.775 67.5465 -275.005 66.1696 -296.575 45.2628 -307.95 -230.405 -137.878 PRESSAVG: 46570500 19.003 16.9067 42.9245 16.9067 -14.3625 -8.40787 42.9245 -8.40787 -10.8881 GPRESSAVG: 46570500 18.4935 15.9827 42.279 15.9779 -15.9168 -8.21982 40.6748 -11.3849 -9.06448 TIMING: 46570500 CPU: 48427.5, 0.009109/step Wall: 48427.5, 0.009109/step, 8.67759 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46570500 1902.9512 10524.3281 6788.8336 85.9095 -67433.1507 -721.6611 0.0000 0.0000 21976.3931 -26876.3962 310.5595 -48852.7893 -26708.6016 311.4888 -380.3884 -370.7429 312331.8458 -2.0825 -2.1626 PRESSURE: 46571000 -187.877 37.0505 343.836 37.0505 623.327 274.551 343.836 274.551 -573.163 GPRESSURE: 46571000 -168.364 184.986 221.004 167.184 604.081 340.719 267.456 112.126 -549.703 PRESSAVG: 46571000 31.6328 31.2846 -14.8948 31.2846 -23.5766 -6.49278 -14.8948 -6.49278 -0.905613 GPRESSAVG: 46571000 33.7767 31.2045 -15.3677 31.9051 -25.0905 -5.96244 -13.8262 -5.65902 -0.747786 TIMING: 46571000 CPU: 48432, 0.00889642/step Wall: 48432, 0.00889642/step, 8.47384 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46571000 1850.4702 10438.5876 6778.6959 85.8195 -67603.4917 -681.3439 0.0000 0.0000 21932.9921 -27198.2702 309.9462 -49131.2624 -27031.8116 310.9642 -45.9043 -37.9955 311631.7259 2.3835 2.6461 PRESSURE: 46571500 -891.331 306.154 -426.269 306.154 -568.138 15.1514 -426.269 15.1514 -612.352 GPRESSURE: 46571500 -902.268 233.181 -474.204 223.452 -526.913 -19.9549 -553.445 73.369 -625.123 PRESSAVG: 46571500 -21.4681 21.7238 -31.5874 21.7238 54.1172 26.089 -31.5874 26.089 -3.40541 GPRESSAVG: 46571500 -21.8983 23.7328 -30.1651 21.9146 55.3874 26.9042 -33.757 25.7546 -3.97527 TIMING: 46571500 CPU: 48436.4, 0.00891295/step Wall: 48436.4, 0.00891295/step, 8.48835 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46571500 1861.2681 10340.3937 6767.7433 81.0740 -67393.1664 -780.8389 0.0000 0.0000 22253.0221 -26870.5041 314.4687 -49123.5262 -26696.2027 310.8730 -690.6067 -684.7677 312186.9351 9.7479 9.8379 LDB: ============= START OF LOAD BALANCING ============== 48440.2 LDB: ============== END OF LOAD BALANCING =============== 48440.2 LDB: =============== DONE WITH MIGRATION ================ 48440.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48440.5 LDB: Largest compute 280 load 0.037466 is 12.5% of average load 0.300054 LDB: Average compute 0.011331 is 3.8% of average load 0.300054 LDB: TIME 48440.5 LOAD: AVG 0.300054 MAX 0.324406 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48440.5 LOAD: AVG 0.300054 MAX 0.324406 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48440.5 LOAD: AVG 0.300054 MAX 0.31781 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48440.5 LDB: =============== DONE WITH MIGRATION ================ 48440.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46572000 -65.7319 -21.1424 -155.677 -21.1424 605.576 219.8 -155.677 219.8 -133.447 GPRESSURE: 46572000 -150.605 -9.45184 -252.247 67.0696 760.86 9.61677 -110.629 225.903 -136.377 PRESSAVG: 46572000 -23.7899 -9.33635 38.3471 -9.33635 -6.60533 -46.1736 38.3471 -46.1736 -22.0726 GPRESSAVG: 46572000 -21.8923 -8.25769 37.0141 -10.5465 -4.88009 -47.7066 40.3056 -47.7438 -22.8089 TIMING: 46572000 CPU: 48440.9, 0.00894991/step Wall: 48440.9, 0.00894991/step, 8.52231 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46572000 1862.6742 10355.3831 6820.5311 70.1100 -67718.4770 -565.3460 0.0000 0.0000 21991.2776 -27183.8469 310.7698 -49175.1245 -27009.2998 310.9863 135.4655 157.9594 311369.6930 -17.4893 -16.5271 PRESSURE: 46572500 392.829 -52.3029 -202.258 -52.3029 330.862 -239.253 -202.258 -239.253 -130.054 GPRESSURE: 46572500 238.397 37.5178 -120.68 -7.71099 501.194 -225.616 -94.7007 -139.213 -184.322 PRESSAVG: 46572500 2.03161 -19.4746 13.3621 -19.4746 -2.99333 4.94008 13.3621 4.94008 -15.1861 GPRESSAVG: 46572500 1.61714 -18.089 13.4286 -19.3372 -3.19041 5.0587 12.8024 5.88056 -14.7123 TIMING: 46572500 CPU: 48445.4, 0.00886261/step Wall: 48445.4, 0.00886261/step, 8.43794 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46572500 1842.4352 10319.1482 6788.7932 81.3782 -67785.0095 -543.1929 0.0000 0.0000 21851.0972 -27445.3504 308.7889 -49296.4476 -27265.3954 309.7364 197.8789 185.0895 311936.9801 -5.3826 -5.4285 PRESSURE: 46573000 117.775 100.422 -437.886 100.422 134.887 201.809 -437.886 201.809 107.061 GPRESSURE: 46573000 222.878 367.524 -371.4 189.096 67.4476 67.0022 -363.032 210.539 129.675 PRESSAVG: 46573000 -26.7087 52.5736 43.9427 52.5736 19.098 -36.3201 43.9427 -36.3201 27.3649 GPRESSAVG: 46573000 -26.1809 50.8372 47.899 54.3066 19.5213 -36.1252 43.001 -36.1302 28.8938 TIMING: 46573000 CPU: 48449.8, 0.00882681/step Wall: 48449.8, 0.00882681/step, 8.40263 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46573000 1836.8546 10430.0383 6751.4826 88.5685 -67655.2252 -663.3441 0.0000 0.0000 22026.6515 -27184.9739 311.2697 -49211.6254 -27018.0865 309.5435 119.9076 140.0000 311247.1266 6.5847 7.4114 LDB: ============= START OF LOAD BALANCING ============== 48454.4 LDB: ============== END OF LOAD BALANCING =============== 48454.4 LDB: =============== DONE WITH MIGRATION ================ 48454.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48454.7 LDB: Largest compute 80 load 0.036686 is 12.2% of average load 0.299882 LDB: Average compute 0.011312 is 3.8% of average load 0.299882 LDB: TIME 48454.7 LOAD: AVG 0.299882 MAX 0.326131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48454.7 LOAD: AVG 0.299882 MAX 0.326131 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48454.7 LOAD: AVG 0.299882 MAX 0.317639 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48454.7 LDB: =============== DONE WITH MIGRATION ================ 48454.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46573500 -138.744 -429.239 -2.05633 -429.239 -137.686 178.889 -2.05633 178.889 620.19 GPRESSURE: 46573500 -213.311 -274.431 -57.5679 -474.524 -66.5258 65.5182 362.676 137.252 707.655 PRESSAVG: 46573500 -100.82 52.8378 51.7111 52.8378 59.8217 -23.3027 51.7111 -23.3027 6.90276 GPRESSAVG: 46573500 -100.697 51.8776 51.5822 51.4041 61.4032 -23.5789 51.7566 -24.3205 8.61246 TIMING: 46573500 CPU: 48454.2, 0.0089135/step Wall: 48454.2, 0.0089135/step, 8.48392 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46573500 1845.7046 10363.9499 6784.4749 78.7134 -67778.4847 -612.2380 0.0000 0.0000 22042.9371 -27274.9427 311.4999 -49317.8799 -27103.7232 310.2415 114.5867 142.6061 310735.7479 -11.3651 -10.2272 PRESSURE: 46574000 -16.536 -108.367 -340.238 -108.367 -128.592 -48.1121 -340.238 -48.1121 -637.782 GPRESSURE: 46574000 -76.9119 -290.535 -444.076 -63.7467 -12.7445 -17.3497 -46.4372 65.5393 -610.385 PRESSAVG: 46574000 39.8972 -14.973 36.4207 -14.973 -1.91497 -49.4461 36.4207 -49.4461 6.82191 GPRESSAVG: 46574000 38.7903 -14.0527 34.8558 -14.7663 -0.836731 -48.8711 37.1694 -48.3837 7.35215 TIMING: 46574000 CPU: 48458.7, 0.00894313/step Wall: 48458.7, 0.00894313/step, 8.51088 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46574000 1898.8121 10434.2952 6818.1302 82.5822 -67606.9869 -771.5975 0.0000 0.0000 22049.8893 -27094.8754 311.5981 -49144.7647 -26926.8879 311.1399 -260.9698 -233.3471 310457.7756 14.9347 15.1019 PRESSURE: 46574500 -676.864 -354.291 245.963 -354.291 -516.827 39.8539 245.963 39.8539 174.583 GPRESSURE: 46574500 -591.565 -215.179 257.323 -242.476 -658.884 -59.7032 5.95373 87.9505 299.6 PRESSAVG: 46574500 49.7735 -46.8538 -28.4864 -46.8538 13.882 -58.2293 -28.4864 -58.2293 28.9288 GPRESSAVG: 46574500 50.3774 -47.0869 -26.5177 -44.1323 15.5688 -60.0355 -29.203 -58.9603 29.4647 TIMING: 46574500 CPU: 48463.2, 0.00893845/step Wall: 48463.2, 0.00893845/step, 8.50519 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46574500 1856.8689 10305.1313 6826.7831 99.3043 -67689.1015 -684.7489 0.0000 0.0000 22019.1513 -27266.6114 311.1637 -49285.7627 -27093.5676 310.8083 -339.7027 -316.9495 310300.0166 30.8615 31.8036 LDB: ============= START OF LOAD BALANCING ============== 48468.7 LDB: ============== END OF LOAD BALANCING =============== 48468.7 LDB: =============== DONE WITH MIGRATION ================ 48468.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48469.1 LDB: Largest compute 280 load 0.040568 is 13.5% of average load 0.301112 LDB: Average compute 0.011370 is 3.8% of average load 0.301112 LDB: TIME 48469.1 LOAD: AVG 0.301112 MAX 0.32552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48469.1 LOAD: AVG 0.301112 MAX 0.32552 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48469.1 LOAD: AVG 0.301112 MAX 0.317898 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48469.1 LDB: =============== DONE WITH MIGRATION ================ 48469.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46575000 WRITING COORDINATES TO RESTART FILE AT STEP 46575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46575000 93.4505 -73.3238 -284.252 -73.3238 -335.562 -527.39 -284.252 -527.39 -778.237 GPRESSURE: 46575000 152.233 152.322 -354.568 -156.387 -367.545 -499.573 -288.005 -269.678 -775.989 PRESSAVG: 46575000 62.6493 36.9091 21.3078 36.9091 -89.967 15.9722 21.3078 15.9722 -9.32861 GPRESSAVG: 46575000 63.9007 35.8069 24.015 34.7305 -88.4153 17.2986 20.1001 14.7541 -10.0658 TIMING: 46575000 CPU: 48467.7, 0.00900501/step Wall: 48467.7, 0.00900501/step, 8.56727 hours remaining, 3762.855469 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: 46575000 1848.8499 10410.8523 6788.3412 75.6356 -67865.2786 -566.8055 0.0000 0.0000 21655.9240 -27652.4812 306.0308 -49308.4052 -27502.5821 309.8528 -340.1162 -330.4338 310752.4440 -12.2154 -11.5268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46575000 PRESSURE: 46575500 106.448 -147.051 -167.478 -147.051 35.6513 -151.569 -167.478 -151.569 221.64 GPRESSURE: 46575500 81.9551 -76.4032 -157.093 -163.155 64.3625 -260.49 -74.0098 -194.563 288.829 PRESSAVG: 46575500 33.5643 9.36974 -19.8338 9.36974 -20.8036 -31.6368 -19.8338 -31.6368 -7.93996 GPRESSAVG: 46575500 30.8446 8.79571 -17.8855 11.9494 -21.2796 -32.3817 -19.7951 -31.2742 -6.91049 TIMING: 46575500 CPU: 48472.1, 0.00891631/step Wall: 48472.1, 0.0089163/step, 8.48163 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46575500 1792.4925 10392.1626 6845.0841 77.6034 -67619.8972 -737.9464 0.0000 0.0000 22029.3014 -27221.1997 311.3072 -49250.5011 -27051.0838 308.8025 121.2464 145.0489 311501.3450 1.6069 0.8848 PRESSURE: 46576000 608.538 -380.25 -215.788 -380.25 88.9162 -274.614 -215.788 -274.614 568.396 GPRESSURE: 46576000 610.29 -225.533 -108.925 -254.781 233.93 -232.083 -131.648 -315.952 481.41 PRESSAVG: 46576000 -48.9616 2.00695 13.7635 2.00695 -48.4652 16.8331 13.7635 16.8331 -22.915 GPRESSAVG: 46576000 -49.9137 0.547321 13.5836 0.671157 -46.1077 19.326 14.7308 17.0243 -22.9014 TIMING: 46576000 CPU: 48476.6, 0.00895105/step Wall: 48476.6, 0.00895105/step, 8.51345 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46576000 1851.7224 10347.8988 6863.8315 81.6604 -67978.3332 -522.7149 0.0000 0.0000 21920.0761 -27435.8589 309.7637 -49355.9350 -27258.3392 309.2481 421.9501 441.8768 311076.7250 -40.1140 -39.6409 PRESSURE: 46576500 379.991 2.50427 261.344 2.50427 -190.275 -155.595 261.344 -155.595 -48.0861 GPRESSURE: 46576500 289.279 -55.1752 166.202 3.09148 64.3395 -334.841 345.899 173.645 -155.69 PRESSAVG: 46576500 -68.8827 53.7492 -1.64885 53.7492 6.25161 -3.63871 -1.64885 -3.63871 -27.6572 GPRESSAVG: 46576500 -70.9161 55.3427 -0.812223 53.3406 4.93698 -3.07284 -2.65631 -4.47667 -28.0554 TIMING: 46576500 CPU: 48481.1, 0.00894151/step Wall: 48481.1, 0.00894151/step, 8.50313 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46576500 1847.1238 10405.4859 6798.0989 82.0339 -67200.8179 -1013.3883 0.0000 0.0000 21916.1223 -27165.3413 309.7078 -49081.4637 -26989.5191 309.8238 47.2098 65.9763 310855.4516 -30.0961 -31.3448 LDB: ============= START OF LOAD BALANCING ============== 48483 LDB: ============== END OF LOAD BALANCING =============== 48483 LDB: =============== DONE WITH MIGRATION ================ 48483 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48483.4 LDB: Largest compute 280 load 0.041679 is 13.8% of average load 0.302586 LDB: Average compute 0.011389 is 3.8% of average load 0.302586 LDB: TIME 48483.4 LOAD: AVG 0.302586 MAX 0.327775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48483.4 LOAD: AVG 0.302586 MAX 0.327775 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48483.4 LOAD: AVG 0.302586 MAX 0.319276 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48483.4 LDB: =============== DONE WITH MIGRATION ================ 48483.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46577000 745.077 -79.7669 92.7537 -79.7669 112.102 -27.407 92.7537 -27.407 161.147 GPRESSURE: 46577000 672.615 -170.707 152.562 -120.816 158.252 76.5478 4.63925 -12.1762 160.604 PRESSAVG: 46577000 37.1093 -5.65872 -9.63768 -5.65872 -65.9567 25.157 -9.63768 25.157 -12.7242 GPRESSAVG: 46577000 37.6841 -6.72934 -6.72375 -3.63655 -66.1424 26.0192 -10.2076 26.6025 -9.66821 TIMING: 46577000 CPU: 48485.6, 0.00897353/step Wall: 48485.6, 0.00897353/step, 8.53233 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46577000 1884.6714 10241.9538 6901.0492 77.1119 -67710.6086 -629.3082 0.0000 0.0000 21876.1757 -27358.9548 309.1433 -49235.1305 -27182.0156 309.4651 339.4422 330.4902 311582.2056 -13.8572 -12.7088 PRESSURE: 46577500 -514.437 175.882 104.058 175.882 -33.8629 389.072 104.058 389.072 -302.411 GPRESSURE: 46577500 -352.582 74.3998 201.731 217.231 94.6691 453.241 22.5666 309.623 -498.207 PRESSAVG: 46577500 22.942 -15.9318 -30.4077 -15.9318 6.81457 30.9225 -30.4077 30.9225 32.0978 GPRESSAVG: 46577500 22.4166 -17.0218 -31.2611 -15.911 6.21343 30.6795 -31.0254 32.3267 31.5711 TIMING: 46577500 CPU: 48490, 0.00888236/step Wall: 48490, 0.00888236/step, 8.44441 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46577500 1815.8250 10259.6935 6851.1831 104.1342 -67725.8329 -749.6943 0.0000 0.0000 21981.7430 -27462.9485 310.6351 -49444.6915 -27299.1291 308.5182 -283.5705 -252.0398 309381.3524 20.6181 20.0671 PRESSURE: 46578000 19.093 151.03 -304.277 151.03 -1164.61 110.013 -304.277 110.013 96.773 GPRESSURE: 46578000 81.7791 137.346 -382.018 240.862 -1108.12 35.511 -494.311 202.587 77.5464 PRESSAVG: 46578000 -26.8374 31.7022 -15.7859 31.7022 -3.08724 40.0826 -15.7859 40.0826 2.19763 GPRESSAVG: 46578000 -26.2646 32.0393 -17.3597 33.2745 -1.61163 43.1165 -14.6585 38.1129 1.8854 TIMING: 46578000 CPU: 48494.4, 0.00887992/step Wall: 48494.4, 0.00887992/step, 8.44085 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46578000 1916.4994 10280.9212 6867.5316 89.2229 -67793.7038 -616.5994 0.0000 0.0000 21767.3685 -27488.7596 307.6057 -49256.1281 -27313.5863 309.0547 -349.5810 -316.2650 311259.9736 -9.2423 -8.6636 LDB: ============= START OF LOAD BALANCING ============== 48497.3 LDB: ============== END OF LOAD BALANCING =============== 48497.3 LDB: =============== DONE WITH MIGRATION ================ 48497.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48497.6 LDB: Largest compute 120 load 0.038954 is 12.9% of average load 0.301264 LDB: Average compute 0.011356 is 3.8% of average load 0.301264 LDB: TIME 48497.6 LOAD: AVG 0.301264 MAX 0.324203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48497.6 LOAD: AVG 0.301264 MAX 0.324203 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48497.6 LOAD: AVG 0.301264 MAX 0.318623 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48497.6 LDB: =============== DONE WITH MIGRATION ================ 48497.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46578500 432.652 -200.884 -35.837 -200.884 117.703 -89.8731 -35.837 -89.8731 298.919 GPRESSURE: 46578500 585.148 -191.824 -162.421 -100.119 84.7103 -113.489 -68.4765 114.978 208.864 PRESSAVG: 46578500 -10.9456 72.6144 17.3553 72.6144 -17.8273 16.7391 17.3553 16.7391 -16.3462 GPRESSAVG: 46578500 -10.6035 71.7389 18.4142 70.5687 -15.8253 15.1646 18.8122 17.9946 -14.8724 TIMING: 46578500 CPU: 48498.9, 0.00890341/step Wall: 48498.9, 0.00890341/step, 8.46195 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46578500 1829.2821 10353.6685 6843.6762 78.3514 -67878.6738 -555.5252 0.0000 0.0000 21976.6926 -27352.5283 310.5637 -49329.2209 -27180.5027 309.1606 283.0911 292.9075 311798.7364 -15.0397 -13.7671 PRESSURE: 46579000 -527.295 -276.039 -182.397 -276.039 355.768 83.0127 -182.397 83.0127 -565.96 GPRESSURE: 46579000 -345.188 -347.561 -224.887 -238.927 293.647 -150.242 38.1328 9.291 -624.659 PRESSAVG: 46579000 -18.9464 50.0217 53.0444 50.0217 -17.9257 18.9348 53.0444 18.9348 13.7891 GPRESSAVG: 46579000 -20.3041 48.9156 51.7901 51.6969 -17.7458 20.2328 53.9608 19.6074 13.52 TIMING: 46579000 CPU: 48503.3, 0.00890941/step Wall: 48503.3, 0.00890941/step, 8.46641 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46579000 1872.9558 10268.8535 6877.6813 84.2591 -67799.9396 -552.7219 0.0000 0.0000 21974.3049 -27274.6069 310.5300 -49248.9118 -27099.5282 308.8976 -245.8289 -225.4001 310975.2749 -7.6943 -8.1766 PRESSURE: 46579500 -147.285 252.405 -224.428 252.405 31.0394 -155.884 -224.428 -155.884 -151.094 GPRESSURE: 46579500 -102.422 208.661 -301.506 -5.25939 28.0725 -198.481 -83.5124 -138.989 -156.868 PRESSAVG: 46579500 -17.0163 60.5683 12.3314 60.5683 28.5623 88.1543 12.3314 88.1543 28.8987 GPRESSAVG: 46579500 -17.3094 60.7012 12.6578 58.8062 27.8777 88.5192 11.7351 87.1555 28.7402 TIMING: 46579500 CPU: 48507.8, 0.00893115/step Wall: 48507.8, 0.00893115/step, 8.48583 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46579500 1844.2281 10377.9415 6832.8825 87.1250 -67515.1097 -680.4771 0.0000 0.0000 21839.3050 -27214.1047 308.6222 -49053.4097 -27045.0858 310.2916 -89.1132 -77.0726 311312.3836 13.4816 13.1028 LDB: ============= START OF LOAD BALANCING ============== 48511.5 LDB: ============== END OF LOAD BALANCING =============== 48511.5 LDB: =============== DONE WITH MIGRATION ================ 48511.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48511.9 LDB: Largest compute 280 load 0.040159 is 13.3% of average load 0.300982 LDB: Average compute 0.011351 is 3.8% of average load 0.300982 LDB: TIME 48511.9 LOAD: AVG 0.300982 MAX 0.321341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48511.9 LOAD: AVG 0.300982 MAX 0.321341 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48511.9 LOAD: AVG 0.300982 MAX 0.318998 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48511.9 LDB: =============== DONE WITH MIGRATION ================ 48511.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46580000 WRITING COORDINATES TO RESTART FILE AT STEP 46580000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46580000 88.1736 402.799 -57.2819 402.799 413.231 28.3415 -57.2819 28.3415 13.2576 GPRESSURE: 46580000 189.601 143.287 57.5244 356.827 281.746 -167.128 -94.5779 261.099 58.1294 PRESSAVG: 46580000 22.1683 35.4599 -19.2421 35.4599 -41.5519 86.9638 -19.2421 86.9638 1.2826 GPRESSAVG: 46580000 21.5105 34.8226 -19.0031 34.5495 -42.9765 85.8521 -18.7068 87.0836 2.13795 TIMING: 46580000 CPU: 48512.3, 0.00901626/step Wall: 48512.3, 0.00901626/step, 8.56544 hours remaining, 3762.855469 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: 46580000 1892.4854 10405.0973 6834.3171 70.0419 -67796.9346 -381.2209 0.0000 0.0000 21863.7580 -27112.4559 308.9678 -48976.2139 -26948.0072 310.3791 171.5539 176.4920 309894.8669 -6.0336 -6.4427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46580000 WRITING VELOCITIES TO RESTART FILE AT STEP 46580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46580500 347.546 245.159 62.8715 245.159 465.627 248.144 62.8715 248.144 -32.047 GPRESSURE: 46580500 430.386 144.004 92.3964 201.326 474.808 243.684 39.266 268.99 -74.0674 PRESSAVG: 46580500 113.006 135.001 -28.3788 135.001 -54.5904 19.9883 -28.3788 19.9883 1.72436 GPRESSAVG: 46580500 114.35 134.338 -28.9063 135.208 -54.4624 22.4546 -29.9622 20.142 0.130624 TIMING: 46580500 CPU: 48516.8, 0.00899242/step Wall: 48516.8, 0.00899242/step, 8.54155 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46580500 1840.6486 10476.9160 6842.0738 93.1408 -67774.8301 -536.6540 0.0000 0.0000 21881.5563 -27177.1486 309.2193 -49058.7049 -27001.6829 310.6654 260.3752 277.0424 310422.2246 20.0468 20.0059 PRESSURE: 46581000 -174.802 -28.8882 -25.0427 -28.8882 -450.668 280.191 -25.0427 280.191 148.114 GPRESSURE: 46581000 -29.2293 100.328 -91.7803 132.676 -512.747 222.616 -84.1958 278.078 78.0677 PRESSAVG: 46581000 97.1547 19.9801 -25.0738 19.9801 -80.7484 25.908 -25.0738 25.908 -17.2906 GPRESSAVG: 46581000 95.4403 21.7281 -25.2094 19.2014 -79.4229 24.6469 -22.2758 28.6662 -18.2725 TIMING: 46581000 CPU: 48521.3, 0.00891496/step Wall: 48521.3, 0.00891496/step, 8.46674 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46581000 1814.6810 10370.2458 6845.1013 83.3613 -67535.4942 -753.3092 0.0000 0.0000 22088.5665 -27086.8475 312.1447 -49175.4140 -26905.1376 310.1300 -159.1183 -154.6362 311072.4726 -0.2948 -0.7517 LDB: ============= START OF LOAD BALANCING ============== 48525.9 LDB: ============== END OF LOAD BALANCING =============== 48525.9 LDB: =============== DONE WITH MIGRATION ================ 48525.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48526.3 LDB: Largest compute 280 load 0.039685 is 13.2% of average load 0.300702 LDB: Average compute 0.011343 is 3.8% of average load 0.300702 LDB: TIME 48526.3 LOAD: AVG 0.300702 MAX 0.338602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48526.3 LOAD: AVG 0.300702 MAX 0.338602 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48526.3 LOAD: AVG 0.300702 MAX 0.318655 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48526.3 LDB: =============== DONE WITH MIGRATION ================ 48526.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46581500 -66.6491 -290.001 -84.2043 -290.001 -282.44 -137.103 -84.2043 -137.103 537.49 GPRESSURE: 46581500 -98.0481 -344.066 -145.785 -161.523 -186.886 -75.9375 -36.4169 -177.458 572.787 PRESSAVG: 46581500 88.7238 59.4747 14.2005 59.4747 -40.9447 -3.83374 14.2005 -3.83374 -9.99807 GPRESSAVG: 46581500 86.3889 58.4632 12.4339 57.3702 -41.4754 -2.33265 14.8882 -5.26662 -10.2904 TIMING: 46581500 CPU: 48525.7, 0.00894923/step Wall: 48525.7, 0.00894923/step, 8.49804 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46581500 1806.8571 10455.6537 6811.3607 94.8589 -67543.3026 -579.3904 0.0000 0.0000 21805.6224 -27148.3403 308.1463 -48953.9627 -26982.8548 310.7116 62.8004 95.9511 312728.8261 12.5937 11.5410 PRESSURE: 46582000 284.478 108.138 16.9408 108.138 -474.096 -105.841 16.9408 -105.841 44.3179 GPRESSURE: 46582000 205.391 183.994 4.48932 107.265 -182.256 97.1442 -0.0465529 32.5659 -99.9711 PRESSAVG: 46582000 47.1158 39.2142 -12.2116 39.2142 -21.6637 16.7328 -12.2116 16.7328 -34.4941 GPRESSAVG: 46582000 48.0704 39.4307 -14.6811 40.7259 -19.4008 16.4072 -12.6801 17.2821 -34.2752 TIMING: 46582000 CPU: 48530.2, 0.00892858/step Wall: 48530.2, 0.00892858/step, 8.47719 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46582000 1894.1376 10590.6528 6834.0612 93.5947 -67636.0512 -715.0489 0.0000 0.0000 21929.6804 -27008.9734 309.8994 -48938.6538 -26842.8080 311.6792 -48.4334 -25.6121 311026.4571 -3.0140 -1.8685 PRESSURE: 46582500 -490.651 268.447 448.814 268.447 -507.849 -139.527 448.814 -139.527 -391.427 GPRESSURE: 46582500 -362.783 264.696 402.432 265.089 -614.3 -226.052 538.275 0.783189 -407.211 PRESSAVG: 46582500 69.7994 112.758 58.0335 112.758 -74.2119 38.7759 58.0335 38.7759 -7.43809 GPRESSAVG: 46582500 69.9231 112.467 57.5444 112.418 -75.1606 41.2457 56.9809 38.8498 -8.5106 TIMING: 46582500 CPU: 48534.7, 0.00893781/step Wall: 48534.7, 0.00893781/step, 8.48472 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46582500 1922.8495 10298.6672 6861.2226 76.1141 -67719.6471 -669.4280 0.0000 0.0000 22090.5149 -27139.7069 312.1722 -49230.2218 -26978.4651 311.8140 -463.3088 -461.4314 310525.3203 -3.9502 -4.5827 LDB: ============= START OF LOAD BALANCING ============== 48540.2 LDB: ============== END OF LOAD BALANCING =============== 48540.2 LDB: =============== DONE WITH MIGRATION ================ 48540.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48540.5 LDB: Largest compute 2531 load 0.037893 is 12.6% of average load 0.300336 LDB: Average compute 0.011344 is 3.8% of average load 0.300336 LDB: TIME 48540.5 LOAD: AVG 0.300336 MAX 0.330537 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48540.5 LOAD: AVG 0.300336 MAX 0.330537 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48540.5 LOAD: AVG 0.300336 MAX 0.317715 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48540.6 LDB: =============== DONE WITH MIGRATION ================ 48540.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46583000 118.444 227.615 20.4417 227.615 484.802 -241.849 20.4417 -241.849 -20.4916 GPRESSURE: 46583000 271.555 191.923 179.12 417.103 389.35 -130.504 74.3765 -91.9117 -29.6702 PRESSAVG: 46583000 5.851 96.497 29.3337 96.497 -8.1448 27.3479 29.3337 27.3479 14.341 GPRESSAVG: 46583000 4.60294 95.2629 30.2741 97.5518 -7.50553 26.7862 28.8218 28.2904 14.9131 TIMING: 46583000 CPU: 48539.1, 0.00893235/step Wall: 48539.1, 0.00893234/step, 8.47828 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46583000 1861.9836 10327.0143 6834.0805 84.0740 -67773.6836 -530.4235 0.0000 0.0000 21945.9640 -27250.9907 310.1295 -49196.9547 -27081.7238 310.5701 194.2513 210.4116 312051.6679 4.0157 4.0035 PRESSURE: 46583500 351.905 -279.616 475.967 -279.616 142.399 -39.5557 475.967 -39.5557 -267.071 GPRESSURE: 46583500 312.564 -219.614 587.493 -87.7592 245.874 -34.6738 507.844 -27.9494 -203.326 PRESSAVG: 46583500 40.8812 26.9039 7.29874 26.9039 -10.9552 -18.4183 7.29874 -18.4183 -0.520925 GPRESSAVG: 46583500 41.5952 25.537 8.70732 25.5024 -10.9621 -18.9442 8.25194 -18.6334 -2.38288 TIMING: 46583500 CPU: 48543.6, 0.00889961/step Wall: 48543.6, 0.00889961/step, 8.44598 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46583500 1951.7677 10422.5191 6788.2485 70.5698 -68074.9425 -415.8468 0.0000 0.0000 21986.6143 -27271.0699 310.7039 -49257.6842 -27097.6063 310.8712 75.7446 118.3707 310826.7325 9.8017 9.4167 PRESSURE: 46584000 -526.619 255.793 202.126 255.793 -428.262 -111.946 202.126 -111.946 -455.946 GPRESSURE: 46584000 -495.928 67.2828 80.9309 217.644 -389.008 -71.0118 144.983 -259.255 -399.301 PRESSAVG: 46584000 0.950582 36.7607 16.0881 36.7607 -94.9865 0.912089 16.0881 0.912089 -0.32278 GPRESSAVG: 46584000 1.30241 39.3938 15.59 33.9811 -94.4212 0.822499 13.8294 0.0566738 -0.577442 TIMING: 46584000 CPU: 48548.1, 0.00894399/step Wall: 48548.1, 0.00894399/step, 8.48685 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46584000 1832.0944 10333.4013 6793.8510 71.6900 -67714.8625 -755.7323 0.0000 0.0000 21919.9400 -27519.6180 309.7617 -49439.5580 -27348.6642 309.7276 -470.2756 -428.0786 311101.9512 -31.4529 -31.2321 PRESSURE: 46584500 89.4134 -250.659 -26.1666 -250.659 -223.115 121.788 -26.1666 121.788 -540.635 GPRESSURE: 46584500 -34.2525 -174.204 -173.044 -253.584 -210.265 196.397 -80.193 127.336 -445.254 PRESSAVG: 46584500 43.5378 42.1868 -0.390158 42.1868 -86.0129 -67.6429 -0.390158 -67.6429 8.98405 GPRESSAVG: 46584500 41.5825 41.1429 -1.1976 43.5635 -88.1477 -67.1555 0.244864 -66.9794 10.8793 TIMING: 46584500 CPU: 48552.6, 0.00906091/step Wall: 48552.6, 0.00906091/step, 8.59654 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46584500 1885.0092 10342.0787 6816.3885 77.8334 -67932.3589 -569.1106 0.0000 0.0000 22042.9843 -27337.1753 311.5005 -49380.1596 -27169.9824 309.5649 -224.7790 -229.9241 309915.0058 -11.1637 -11.8953 LDB: ============= START OF LOAD BALANCING ============== 48554.5 LDB: ============== END OF LOAD BALANCING =============== 48554.5 LDB: =============== DONE WITH MIGRATION ================ 48554.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48554.9 LDB: Largest compute 280 load 0.041180 is 13.7% of average load 0.300851 LDB: Average compute 0.011364 is 3.8% of average load 0.300851 LDB: TIME 48554.9 LOAD: AVG 0.300851 MAX 0.324561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48554.9 LOAD: AVG 0.300851 MAX 0.324561 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48554.9 LOAD: AVG 0.300851 MAX 0.318173 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48554.9 LDB: =============== DONE WITH MIGRATION ================ 48554.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46585000 880.318 -48.0563 -57.4688 -48.0563 171.619 67.0085 -57.4688 67.0085 264.557 GPRESSURE: 46585000 624.455 -45.2477 -64.3498 -117.435 353.245 23.8539 3.0877 169.195 381.364 PRESSAVG: 46585000 55.6049 14.081 -14.0655 14.081 -45.2298 24.3739 -14.0655 24.3739 -15.1923 GPRESSAVG: 46585000 55.0466 13.108 -13.2082 15.7258 -44.6536 23.8516 -14.664 23.0861 -14.0371 TIMING: 46585000 CPU: 48557.1, 0.00896461/step Wall: 48557.1, 0.0089646/step, 8.50392 hours remaining, 3762.855469 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: 46585000 1819.7921 10488.2805 6774.8421 85.2951 -68140.1266 -325.8869 0.0000 0.0000 21846.9359 -27450.8678 308.7301 -49297.8036 -27281.8913 309.9521 438.8313 453.0214 310480.8005 -1.6057 -1.2147 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46585000 WRITING COORDINATES TO DCD FILE AT STEP 46585000 WRITING COORDINATES TO RESTART FILE AT STEP 46585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46585500 18.2282 -74.0683 -479.449 -74.0683 -448.017 514.959 -479.449 514.959 -54.6143 GPRESSURE: 46585500 -40.7227 -74.6742 -426.942 6.41322 -261.122 479.315 -436.027 338.587 -75.468 PRESSAVG: 46585500 -14.7585 61.1378 -39.5953 61.1378 -16.1295 -14.8963 -39.5953 -14.8963 -19.3952 GPRESSAVG: 46585500 -14.5787 61.2304 -40.0564 61.2082 -15.3151 -14.2765 -40.277 -14.8281 -18.8504 TIMING: 46585500 CPU: 48561.6, 0.00901574/step Wall: 48561.6, 0.00901574/step, 8.55118 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46585500 1883.3241 10424.1755 6860.5445 88.0938 -67710.6801 -778.6373 0.0000 0.0000 21925.6918 -27307.4878 309.8430 -49233.1795 -27134.3510 309.0736 -161.4677 -125.7710 311394.6225 -16.7611 -16.2481 PRESSURE: 46586000 503.758 164.629 -96.4871 164.629 -62.6563 -196.279 -96.4871 -196.279 -405.933 GPRESSURE: 46586000 429.463 70.1953 -180.443 111.266 -22.0654 63.851 -32.425 -140.461 -342.156 PRESSAVG: 46586000 30.6283 94.0507 -34.6692 94.0507 -73.4385 55.512 -34.6692 55.512 14.4044 GPRESSAVG: 46586000 30.7841 92.5735 -34.243 92.1999 -73.0698 55.4236 -34.8473 55.1133 14.74 TIMING: 46586000 CPU: 48566.1, 0.00897728/step Wall: 48566.1, 0.00897728/step, 8.51345 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46586000 1809.6794 10380.7884 6849.6126 97.2422 -67841.7076 -449.0861 0.0000 0.0000 21691.0522 -27462.4189 306.5272 -49153.4711 -27299.4598 310.1501 11.7228 21.7472 309740.6657 -9.4686 -9.1819 LDB: ============= START OF LOAD BALANCING ============== 48568.9 LDB: ============== END OF LOAD BALANCING =============== 48568.9 LDB: =============== DONE WITH MIGRATION ================ 48568.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48569.3 LDB: Largest compute 2470 load 0.037723 is 12.5% of average load 0.301764 LDB: Average compute 0.011406 is 3.8% of average load 0.301764 LDB: TIME 48569.3 LOAD: AVG 0.301764 MAX 0.323188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48569.3 LOAD: AVG 0.301764 MAX 0.323188 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48569.3 LOAD: AVG 0.301764 MAX 0.319484 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48569.3 LDB: =============== DONE WITH MIGRATION ================ 48569.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46586500 74.3627 -232.98 -158.889 -232.98 36.9268 162.748 -158.889 162.748 -123.818 GPRESSURE: 46586500 58.5186 -308.005 -75.6267 -271.951 -21.9319 72.7366 -256.27 201.923 43.6377 PRESSAVG: 46586500 127.349 101.638 -96.2333 101.638 -54.0614 8.3498 -96.2333 8.3498 -2.04245 GPRESSAVG: 46586500 126.681 100.898 -95.3314 101.821 -54.334 10.5045 -95.9944 6.29314 -2.99856 TIMING: 46586500 CPU: 48570.6, 0.00896997/step Wall: 48570.6, 0.00896997/step, 8.50528 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46586500 1858.5843 10353.6176 6798.7563 93.2866 -67795.7936 -546.6826 0.0000 0.0000 21959.6298 -27278.6014 310.3226 -49238.2313 -27101.2262 309.2323 -4.1762 26.7415 311093.3085 23.7485 23.1163 PRESSURE: 46587000 -819.511 85.0866 -307.844 85.0866 -187.472 -165.899 -307.844 -165.899 -557.574 GPRESSURE: 46587000 -740.173 173.579 -465.33 -134.708 -261.808 -339.22 -80.0696 -8.85743 -575.088 PRESSAVG: 46587000 21.3341 62.8311 -88.8725 62.8311 -14.7341 66.2896 -88.8725 66.2896 -17.1246 GPRESSAVG: 46587000 24.5214 61.5801 -89.9075 60.4026 -16.3527 65.7126 -86.8052 65.7559 -17.8921 TIMING: 46587000 CPU: 48575, 0.00891439/step Wall: 48575, 0.00891439/step, 8.45133 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46587000 1909.1966 10384.4235 6877.1695 70.1446 -67776.9476 -685.3994 0.0000 0.0000 21806.4776 -27414.9352 308.1583 -49221.4128 -27243.4700 309.9824 -521.5190 -525.6898 310093.8914 -3.5082 -3.2412 PRESSURE: 46587500 -560.403 495.545 184.198 495.545 216.439 359.588 184.198 359.588 -66.4475 GPRESSURE: 46587500 -489.834 431.137 171.701 314.965 203.581 285.305 275.466 248.597 -69.1647 PRESSAVG: 46587500 -27.1193 25.0002 35.6151 25.0002 -31.3207 -23.9338 35.6151 -23.9338 5.07495 GPRESSAVG: 46587500 -27.5869 22.6899 33.9084 25.4111 -30.736 -20.6856 35.1687 -25.514 4.32248 TIMING: 46587500 CPU: 48579.5, 0.00891476/step Wall: 48579.5, 0.00891475/step, 8.45044 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46587500 1873.7803 10446.6862 6788.7810 69.9041 -67806.2665 -633.7586 0.0000 0.0000 21752.6402 -27508.2331 307.3975 -49260.8734 -27337.3439 308.0577 -136.8038 -118.4724 311661.4718 -17.7883 -18.0001 LDB: ============= START OF LOAD BALANCING ============== 48583.2 LDB: ============== END OF LOAD BALANCING =============== 48583.2 LDB: =============== DONE WITH MIGRATION ================ 48583.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48583.6 LDB: Largest compute 2470 load 0.039679 is 13.2% of average load 0.300981 LDB: Average compute 0.011373 is 3.8% of average load 0.300981 LDB: TIME 48583.6 LOAD: AVG 0.300981 MAX 0.326746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48583.6 LOAD: AVG 0.300981 MAX 0.326746 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48583.6 LOAD: AVG 0.300981 MAX 0.318398 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48583.6 LDB: =============== DONE WITH MIGRATION ================ 48583.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46588000 207.623 157.144 0.445027 157.144 -203.332 -265.989 0.445027 -265.989 460.635 GPRESSURE: 46588000 212.991 196.869 212.18 177.189 -264.95 -281.179 -374.628 -257.02 559.615 PRESSAVG: 46588000 57.3607 35.3884 -31.2849 35.3884 -32.7 -84.5514 -31.2849 -84.5514 -13.8377 GPRESSAVG: 46588000 56.527 37.4799 -30.5315 34.6224 -33.1551 -85.7252 -32.4012 -84.8299 -13.4419 TIMING: 46588000 CPU: 48584, 0.00897851/step Wall: 48584, 0.00897851/step, 8.50963 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46588000 1827.8343 10319.4878 6829.7754 88.3372 -67945.4463 -526.4033 0.0000 0.0000 22005.5608 -27400.8542 310.9717 -49406.4150 -27218.0255 308.8960 154.9755 169.2184 310196.9341 3.6077 3.3100 PRESSURE: 46588500 354.2 58.6301 -198.016 58.6301 175.083 -96.6296 -198.016 -96.6296 68.8769 GPRESSURE: 46588500 507.493 -13.7451 -60.4825 -54.9988 285.118 -56.2839 -92.4562 -76.1181 -82.3492 PRESSAVG: 46588500 111.61 54.3254 18.4795 54.3254 -99.7629 -23.5301 18.4795 -23.5301 22.4532 GPRESSAVG: 46588500 111.575 55.0582 17.659 53.2197 -99.6839 -25.0585 17.5909 -24.4065 21.6843 TIMING: 46588500 CPU: 48588.4, 0.00895832/step Wall: 48588.4, 0.00895832/step, 8.48925 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46588500 1860.8999 10330.2476 6832.3692 83.5404 -67488.3906 -695.5432 0.0000 0.0000 21912.1874 -27164.6894 309.6522 -49076.8768 -26993.1284 310.3990 199.3867 236.7541 310319.8360 11.4335 11.1919 PRESSURE: 46589000 29.0495 219.191 -61.0362 219.191 -386.508 -141.018 -61.0362 -141.018 274.975 GPRESSURE: 46589000 -46.2216 347.747 23.0477 319.979 -271.266 -26.5762 67.5568 -212.105 301.882 PRESSAVG: 46589000 8.33947 -10.3804 -24.5897 -10.3804 -17.1948 -26.7814 -24.5897 -26.7814 2.44322 GPRESSAVG: 46589000 9.58966 -9.44057 -23.9913 -11.2115 -15.8389 -26.493 -21.0382 -26.431 2.50754 TIMING: 46589000 CPU: 48592.9, 0.00899087/step Wall: 48592.9, 0.00899087/step, 8.51885 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46589000 1853.3838 10353.6975 6822.9488 81.7943 -67731.1537 -590.7084 0.0000 0.0000 21784.4410 -27425.5967 307.8469 -49210.0377 -27258.5154 309.2144 -27.4947 -5.2018 309890.8959 -2.1374 -1.2472 LDB: ============= START OF LOAD BALANCING ============== 48597.6 LDB: ============== END OF LOAD BALANCING =============== 48597.6 LDB: =============== DONE WITH MIGRATION ================ 48597.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48597.9 LDB: Largest compute 120 load 0.039728 is 13.2% of average load 0.301191 LDB: Average compute 0.011428 is 3.8% of average load 0.301191 LDB: TIME 48597.9 LOAD: AVG 0.301191 MAX 0.33347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48597.9 LOAD: AVG 0.301191 MAX 0.33347 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48597.9 LOAD: AVG 0.301191 MAX 0.319165 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48597.9 LDB: =============== DONE WITH MIGRATION ================ 48597.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46589500 -1127.79 -257.719 -255.334 -257.719 -160.607 -37.4073 -255.334 -37.4073 -90.9468 GPRESSURE: 46589500 -967.923 -262.974 -263.004 -247.549 -100.644 14.8026 -357.64 -250.18 -245.164 PRESSAVG: 46589500 -15.2966 50.9496 -7.32956 50.9496 83.3343 -34.297 -7.32956 -34.297 7.94695 GPRESSAVG: 46589500 -16.8051 47.1149 -6.66378 53.6853 83.4675 -34.1593 -7.45568 -34.5204 7.71371 TIMING: 46589500 CPU: 48597.4, 0.00897828/step Wall: 48597.4, 0.00897828/step, 8.50567 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46589500 1878.0485 10326.1305 6809.5035 80.4178 -67614.9979 -717.3596 0.0000 0.0000 21883.5399 -27354.7173 309.2474 -49238.2572 -27175.5075 310.1455 -459.7814 -437.9103 310294.5429 25.3282 24.7921 WRITING COORDINATES TO DCD FILE AT STEP 46590000 WRITING COORDINATES TO RESTART FILE AT STEP 46590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46590000 -249.878 407.921 75.0066 407.921 -98.3741 165.275 75.0066 165.275 464.983 GPRESSURE: 46590000 -269.118 554.551 -80.1559 332.559 -53.1701 154.185 207.195 208.952 430.34 PRESSAVG: 46590000 -54.5803 12.3412 -22.6307 12.3412 -20.3005 12.1992 -22.6307 12.1992 12.8344 GPRESSAVG: 46590000 -51.2509 16.487 -23.1363 10.2573 -21.0077 9.29442 -20.5211 13.6299 11.3818 TIMING: 46590000 CPU: 48601.9, 0.00899327/step Wall: 48601.9, 0.00899327/step, 8.51862 hours remaining, 3762.855469 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: 46590000 1837.5274 10330.9928 6778.5876 76.6009 -67616.4151 -659.0083 0.0000 0.0000 22120.2419 -27131.4728 312.5923 -49251.7147 -26949.4530 310.1510 38.9103 36.0173 310899.7752 -20.6821 -20.2922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46590000 PRESSURE: 46590500 -775.738 -135.884 -237.766 -135.884 99.4436 371.406 -237.766 371.406 -5.93714 GPRESSURE: 46590500 -641.724 -293.138 -122.433 -162.538 49.1643 355.699 -374.834 268.45 -4.38392 PRESSAVG: 46590500 34.2209 34.3237 4.68688 34.3237 -15.2657 -0.859488 4.68688 -0.859488 12.8059 GPRESSAVG: 46590500 34.0984 34.5565 4.22777 35.648 -16.3396 0.0535015 5.07132 -2.86546 13.2864 TIMING: 46590500 CPU: 48606.4, 0.00891088/step Wall: 48606.4, 0.00891088/step, 8.43935 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46590500 1863.5802 10404.0189 6852.2293 74.9231 -67768.6741 -640.6808 0.0000 0.0000 21842.4925 -27372.1110 308.6673 -49214.6034 -27206.4959 310.6293 -227.4106 -198.9811 309970.8439 10.5870 10.3484 LDB: ============= START OF LOAD BALANCING ============== 48611.9 LDB: ============== END OF LOAD BALANCING =============== 48611.9 LDB: =============== DONE WITH MIGRATION ================ 48611.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48612.2 LDB: Largest compute 108 load 0.038320 is 12.7% of average load 0.302287 LDB: Average compute 0.011432 is 3.8% of average load 0.302287 LDB: TIME 48612.2 LOAD: AVG 0.302287 MAX 0.322328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48612.3 LOAD: AVG 0.302287 MAX 0.322328 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48612.3 LOAD: AVG 0.302287 MAX 0.32022 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48612.3 LDB: =============== DONE WITH MIGRATION ================ 48612.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46591000 331.121 -72.4029 141.389 -72.4029 266.613 114.917 141.389 114.917 179.964 GPRESSURE: 46591000 123.986 -55.2489 379.922 -104.016 408.025 110.286 -179.739 58.5332 258.941 PRESSAVG: 46591000 -8.99725 21.7519 11.9493 21.7519 29.56 1.04734 11.9493 1.04734 23.0394 GPRESSAVG: 46591000 -10.5059 22.0069 13.6094 19.7453 28.2325 1.18012 11.6133 1.57967 23.6216 TIMING: 46591000 CPU: 48610.8, 0.00893647/step Wall: 48610.8, 0.00893647/step, 8.46234 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46591000 1902.6306 10344.7141 6762.3789 99.0978 -67751.0373 -616.0267 0.0000 0.0000 21847.4820 -27410.7605 308.7378 -49258.2426 -27239.4068 309.7620 259.2327 263.6506 309992.2247 14.5341 13.7827 PRESSURE: 46591500 -168.644 -228.822 -35.6374 -228.822 -539.771 -45.7768 -35.6374 -45.7768 274.961 GPRESSURE: 46591500 73.6372 -262.233 -32.9922 -275.527 -541.632 -131.475 -276.144 -20.6453 176.422 PRESSAVG: 46591500 -1.01872 60.6101 14.3283 60.6101 15.0584 -86.0397 14.3283 -86.0397 -21.4752 GPRESSAVG: 46591500 0.143104 60.6144 15.6016 60.7661 13.6604 -85.3404 14.3178 -88.0667 -22.1092 TIMING: 46591500 CPU: 48615.3, 0.00895675/step Wall: 48615.3, 0.00895675/step, 8.4803 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46591500 1853.0627 10413.4452 6825.2236 80.3680 -67714.7626 -637.0479 0.0000 0.0000 21967.1973 -27212.5137 310.4296 -49179.7110 -27043.2122 309.8321 -144.4846 -97.1909 311173.1741 -2.4785 -2.7686 PRESSURE: 46592000 -404.308 59.0663 -280.045 59.0663 -684.748 -43.0383 -280.045 -43.0383 -293.04 GPRESSURE: 46592000 -340.169 9.11223 -171.59 98.8339 -746.736 -83.6888 -448.284 -47.6971 -237.8 PRESSAVG: 46592000 13.0224 37.9708 -15.7938 37.9708 -18.0935 19.5143 -15.7938 19.5143 29.2798 GPRESSAVG: 46592000 13.7766 38.8095 -13.0168 38.406 -16.2831 19.0122 -16.3141 17.3485 27.7052 TIMING: 46592000 CPU: 48619.8, 0.00891287/step Wall: 48619.8, 0.00891287/step, 8.43752 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46592000 1888.6546 10248.2074 6889.2263 79.3491 -67556.6483 -716.1526 0.0000 0.0000 21962.7643 -27204.5992 310.3669 -49167.3636 -27034.2158 310.4887 -460.6990 -441.5683 311074.3373 8.0696 8.3995 PRESSURE: 46592500 12.9219 102.726 93.455 102.726 -310.37 164.656 93.455 164.656 -14.1188 GPRESSURE: 46592500 -11.5161 226.094 225.096 137.623 -203.202 291.185 -122.059 248.252 -95.2973 PRESSAVG: 46592500 23.5879 52.5474 57.4592 52.5474 -36.1154 -30.1242 57.4592 -30.1242 27.5134 GPRESSAVG: 46592500 23.784 51.8628 55.4417 51.8367 -34.0567 -29.8696 58.9926 -30.5851 27.4204 TIMING: 46592500 CPU: 48624.3, 0.008972/step Wall: 48624.3, 0.008972/step, 8.49225 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46592500 1838.2257 10381.7945 6838.0916 75.2838 -67671.1732 -612.1166 0.0000 0.0000 21954.7817 -27195.1126 310.2541 -49149.8943 -27032.9665 310.6473 -103.8555 -103.3385 311832.1808 4.9953 5.7159 LDB: ============= START OF LOAD BALANCING ============== 48626.2 LDB: ============== END OF LOAD BALANCING =============== 48626.2 LDB: =============== DONE WITH MIGRATION ================ 48626.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48626.6 LDB: Largest compute 280 load 0.038951 is 12.9% of average load 0.300934 LDB: Average compute 0.011321 is 3.8% of average load 0.300934 LDB: TIME 48626.6 LOAD: AVG 0.300934 MAX 0.325567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48626.6 LOAD: AVG 0.300934 MAX 0.325567 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48626.6 LOAD: AVG 0.300934 MAX 0.318691 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48626.6 LDB: =============== DONE WITH MIGRATION ================ 48626.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46593000 43.8815 -211.052 -90.1015 -211.052 -580.422 46.8899 -90.1015 46.8899 153.059 GPRESSURE: 46593000 107.864 13.0823 -153.696 -306.444 -525.074 90.0086 -14.6987 153.267 76.2823 PRESSAVG: 46593000 -5.16002 39.8104 -12.3389 39.8104 -73.5231 49.4762 -12.3389 49.4762 10.3565 GPRESSAVG: 46593000 -4.72974 39.5427 -11.5097 40.5497 -72.7001 49.4988 -13.4332 53.7312 12.0894 TIMING: 46593000 CPU: 48628.8, 0.00904722/step Wall: 48628.8, 0.00904722/step, 8.56219 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46593000 1868.0297 10496.1994 6819.6792 91.2493 -67622.9500 -630.8763 0.0000 0.0000 21865.0400 -27113.6286 308.9859 -48978.6686 -26946.2265 310.8732 -127.8274 -113.6426 312647.0090 -22.7755 -21.7802 PRESSURE: 46593500 190.706 -221.669 282.674 -221.669 439.322 556 282.674 556 24.9754 GPRESSURE: 46593500 240.295 -188.982 159.698 -240.617 565.8 357.018 186.387 432.986 -11.027 PRESSAVG: 46593500 34.2717 29.9364 -4.46922 29.9364 -33.5133 -4.18891 -4.46922 -4.18891 0.710572 GPRESSAVG: 46593500 34.2983 30.4932 -5.02643 31.4287 -32.9653 -3.92399 -4.68568 -3.85118 -0.0657096 TIMING: 46593500 CPU: 48633.3, 0.00904756/step Wall: 48633.3, 0.00904756/step, 8.56125 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46593500 1820.0753 10397.0744 6768.8155 84.9902 -67520.5817 -586.6947 0.0000 0.0000 21928.9991 -27107.3217 309.8898 -49036.3209 -26928.4212 310.6244 218.3344 265.0226 311963.4121 0.4897 0.4224 PRESSURE: 46594000 886.82 83.8426 -213.224 83.8426 271.333 -63.3093 -213.224 -63.3093 474.796 GPRESSURE: 46594000 831.141 107.309 -364.118 97.1433 370.429 52.4341 -246.661 -88.2052 514.394 PRESSAVG: 46594000 28.513 28.371 30.1862 28.371 16.497 79.7831 30.1862 79.7831 -7.39696 GPRESSAVG: 46594000 27.3284 28.6931 30.0458 29.0811 16.6085 78.3188 29.8465 81.2654 -5.35861 TIMING: 46594000 CPU: 48637.8, 0.00898017/step Wall: 48637.8, 0.00898017/step, 8.49623 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46594000 1873.8721 10315.9600 6857.6132 91.7405 -67778.1723 -380.1638 0.0000 0.0000 21937.2026 -27081.9476 310.0057 -49019.1502 -26914.7786 310.6151 544.3166 571.9876 310417.0904 12.5377 12.8594 LDB: ============= START OF LOAD BALANCING ============== 48640.6 LDB: ============== END OF LOAD BALANCING =============== 48640.6 LDB: =============== DONE WITH MIGRATION ================ 48640.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48641 LDB: Largest compute 280 load 0.037476 is 12.4% of average load 0.301135 LDB: Average compute 0.011355 is 3.8% of average load 0.301135 LDB: TIME 48641 LOAD: AVG 0.301135 MAX 0.32767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48641 LOAD: AVG 0.301135 MAX 0.32767 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48641 LOAD: AVG 0.301135 MAX 0.319021 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48641 LDB: =============== DONE WITH MIGRATION ================ 48641 Info: useSync: 1 useProxySync: 0 PRESSURE: 46594500 -303.857 23.6135 125.577 23.6135 -893.699 -48.7369 125.577 -48.7369 506.048 GPRESSURE: 46594500 -105.884 159.453 359.747 -80.5528 -781.918 59.6884 127.63 97.1557 289.078 PRESSAVG: 46594500 105.046 14.8943 45.6213 14.8943 -106.884 50.9317 45.6213 50.9317 -2.29408 GPRESSAVG: 46594500 107.493 15.0587 45.452 13.4092 -106.092 49.2814 44.2888 52.3287 -3.30813 TIMING: 46594500 CPU: 48642.3, 0.00901408/step Wall: 48642.3, 0.00901408/step, 8.52707 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46594500 1892.8894 10328.0198 6810.3461 88.0587 -67433.6534 -788.3175 0.0000 0.0000 22152.8382 -26949.8187 313.0529 -49102.6569 -26774.1204 310.6731 -230.5026 -199.5745 311726.0647 -1.3775 -0.6357 WRITING COORDINATES TO DCD FILE AT STEP 46595000 WRITING COORDINATES TO RESTART FILE AT STEP 46595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46595000 294.146 299.245 -449.723 299.245 616.773 -271.435 -449.723 -271.435 -415.923 GPRESSURE: 46595000 98.8519 269.17 -331.656 317.808 614.646 -178.481 -461.754 -282.402 -215.844 PRESSAVG: 46595000 40.8197 6.72738 38.2952 6.72738 -75.6729 -14.493 38.2952 -14.493 4.51085 GPRESSAVG: 46595000 39.8822 4.82699 37.0287 4.68141 -75.56 -13.0262 38.0507 -18.2077 4.85694 TIMING: 46595000 CPU: 48646.8, 0.00896986/step Wall: 48646.8, 0.00896986/step, 8.48399 hours remaining, 3762.855469 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: 46595000 1899.9802 10285.5067 6838.0453 80.0584 -67583.4662 -659.1468 0.0000 0.0000 22096.7641 -27042.2582 312.2605 -49139.0223 -26869.9473 310.9756 164.9986 165.8845 312269.1241 -10.1141 -10.2736 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46595000 PRESSURE: 46595500 90.5268 73.1541 -383.072 73.1541 -333.366 151.312 -383.072 151.312 -381.416 GPRESSURE: 46595500 16.6266 136.841 -337.28 216.356 -200.017 102.582 -278.408 276.336 -339.435 PRESSAVG: 46595500 100.827 57.6399 -16.1018 57.6399 -48.4435 -85.5627 -16.1018 -85.5627 32.965 GPRESSAVG: 46595500 101.596 57.111 -16.6562 60.2974 -47.3253 -85.5934 -16.2168 -86.2498 32.024 TIMING: 46595500 CPU: 48651.3, 0.00891872/step Wall: 48651.3, 0.00891872/step, 8.43439 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46595500 1918.2979 10283.4715 6822.2408 84.3308 -67578.1750 -679.0391 0.0000 0.0000 22090.3371 -27058.5360 312.1697 -49148.8732 -26882.8950 310.9052 -208.0852 -174.2753 311536.0562 28.4496 28.7649 LDB: ============= START OF LOAD BALANCING ============== 48655 LDB: ============== END OF LOAD BALANCING =============== 48655 LDB: =============== DONE WITH MIGRATION ================ 48655 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48655.3 LDB: Largest compute 2542 load 0.037931 is 12.6% of average load 0.301861 LDB: Average compute 0.011384 is 3.8% of average load 0.301861 LDB: TIME 48655.3 LOAD: AVG 0.301861 MAX 0.32075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48655.3 LOAD: AVG 0.301861 MAX 0.32075 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48655.3 LOAD: AVG 0.301861 MAX 0.319874 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48655.3 LDB: =============== DONE WITH MIGRATION ================ 48655.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46596000 255.664 -74.2234 75.6 -74.2234 102.217 -227.032 75.6 -227.032 201.726 GPRESSURE: 46596000 151.176 34.4289 -19.2371 -107.518 198.435 -275.323 -97.9185 -13.3865 200.641 PRESSAVG: 46596000 60.8826 18.4574 -32.8402 18.4574 1.67263 -14.5738 -32.8402 -14.5738 4.9506 GPRESSAVG: 46596000 59.1264 17.8107 -34.0128 18.5673 1.42529 -16.931 -34.6749 -13.7436 6.6694 TIMING: 46596000 CPU: 48655.7, 0.00894672/step Wall: 48655.7, 0.00894672/step, 8.45962 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46596000 1881.4610 10431.5392 6776.1399 87.0347 -67705.4927 -662.0870 0.0000 0.0000 22156.1620 -27035.2429 313.0999 -49191.4049 -26862.3033 311.2536 186.5358 183.4173 310958.6599 22.5019 22.4070 PRESSURE: 46596500 121.492 124.415 138.981 124.415 222.333 333.851 138.981 333.851 91.675 GPRESSURE: 46596500 209.721 -30.3041 123.246 150.845 205.972 364.256 233.823 175.55 147.557 PRESSAVG: 46596500 19.1493 41.262 -62.8233 41.262 -18.0145 -22.7886 -62.8233 -22.7886 36.849 GPRESSAVG: 46596500 19.8178 40.6563 -61.3735 40.7382 -18.5524 -19.9903 -62.938 -23.7383 35.1974 TIMING: 46596500 CPU: 48660.2, 0.0088972/step Wall: 48660.2, 0.0088972/step, 8.41156 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46596500 1826.3930 10568.9993 6838.7563 82.7982 -67491.0684 -694.7201 0.0000 0.0000 21960.9010 -26907.9408 310.3406 -48868.8418 -26732.2916 311.3231 145.1668 187.7498 310790.8816 12.6613 12.1543 PRESSURE: 46597000 -304.028 -161.898 -86.727 -161.898 -285.028 65.9611 -86.727 65.9611 -402.379 GPRESSURE: 46597000 -275.323 33.2602 -230.242 -43.5391 -290.448 245.719 61.982 -71.5709 -323.627 PRESSAVG: 46597000 -21.8121 38.4709 -16.3949 38.4709 12.0636 42.9732 -16.3949 42.9732 0.982764 GPRESSAVG: 46597000 -21.8379 38.3593 -15.4559 36.0997 12.0684 40.9929 -16.5285 43.8363 1.77395 TIMING: 46597000 CPU: 48664.6, 0.00892975/step Wall: 48664.6, 0.00892975/step, 8.4411 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46597000 1891.2812 10438.8137 6816.3583 84.5256 -67364.4867 -718.9372 0.0000 0.0000 21820.5445 -27031.9006 308.3571 -48852.4451 -26859.3334 311.2535 -330.4782 -296.4661 312191.9591 -2.9219 -2.6652 LDB: ============= START OF LOAD BALANCING ============== 48669.3 LDB: ============== END OF LOAD BALANCING =============== 48669.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48669.3 LDB: ============= START OF LOAD BALANCING ============== 48669.6 LDB: Largest compute 280 load 0.039044 is 12.9% of average load 0.301622 LDB: Average compute 0.011377 is 3.8% of average load 0.301622 LDB: TIME 48669.6 LOAD: AVG 0.301622 MAX 0.325941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48669.6 LOAD: AVG 0.301622 MAX 0.325941 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48669.6 LOAD: AVG 0.301622 MAX 0.318569 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48669.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 48669.6 PRESSURE: 46597500 298.347 7.05399 23.716 7.05399 -472.326 -74.6944 23.716 -74.6944 -139.48 GPRESSURE: 46597500 244.908 77.2944 -118.238 13.566 -225.414 -75.2842 -111.1 -27.5193 -237.809 PRESSAVG: 46597500 30.812 15.1082 50.3833 15.1082 -21.7799 17.257 50.3833 17.257 13.1572 GPRESSAVG: 46597500 30.8227 14.3204 51.1805 15.5649 -21.2372 18.1295 47.9513 14.7769 13.6026 TIMING: 46597500 CPU: 48669.1, 0.0089643/step Wall: 48669.1, 0.0089643/step, 8.47251 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46597500 1882.6749 10413.0895 6757.3809 88.2907 -67353.4712 -790.3046 0.0000 0.0000 21937.0965 -27065.2433 310.0042 -49002.3398 -26902.5870 311.4191 -104.4864 -72.7716 310188.2196 7.3964 7.7294 PRESSURE: 46598000 -619.846 111.712 80.7028 111.712 3.65998 487.387 80.7028 487.387 -201.258 GPRESSURE: 46598000 -414.002 151.242 35.1227 92.0956 -10.9052 327.552 -115.394 351.466 -379.102 PRESSAVG: 46598000 18.3007 35.8413 22.0334 35.8413 -27.5233 80.0795 22.0334 80.0795 -7.02773 GPRESSAVG: 46598000 18.9707 36.2141 21.769 36.9643 -28.2991 78.4342 21.1543 79.8723 -7.26472 TIMING: 46598000 CPU: 48673.6, 0.00890671/step Wall: 48673.6, 0.00890671/step, 8.41684 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46598000 1828.7830 10224.3378 6739.1332 86.1428 -67492.2812 -659.5797 0.0000 0.0000 21946.5432 -27326.9210 310.1377 -49273.4641 -27144.0255 309.4830 -272.4812 -268.0034 310468.8741 -5.4168 -5.5311 PRESSURE: 46598500 -257.389 168.976 -231.912 168.976 343.82 -185.983 -231.912 -185.983 36.7954 GPRESSURE: 46598500 -281.055 475.527 -78.1455 132.598 351.673 -215.872 -261.203 3.49394 119.966 PRESSAVG: 46598500 -23.1993 18.2644 9.07064 18.2644 3.05298 48.2463 9.07064 48.2463 20.2994 GPRESSAVG: 46598500 -24.5126 17.2524 11.7456 18.842 4.78747 46.7766 9.86786 51.2472 22.7225 TIMING: 46598500 CPU: 48678, 0.00888755/step Wall: 48678, 0.00888755/step, 8.3975 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46598500 1851.4573 10330.4264 6823.4715 89.0477 -67600.0008 -524.7568 0.0000 0.0000 21812.1775 -27218.1772 308.2389 -49030.3546 -27047.8955 310.0972 41.0754 63.5282 311062.8110 0.0510 0.9991 LDB: ============= START OF LOAD BALANCING ============== 48683.6 LDB: ============== END OF LOAD BALANCING =============== 48683.6 LDB: =============== DONE WITH MIGRATION ================ 48683.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48683.9 LDB: Largest compute 280 load 0.037752 is 12.6% of average load 0.300735 LDB: Average compute 0.011358 is 3.8% of average load 0.300735 LDB: TIME 48683.9 LOAD: AVG 0.300735 MAX 0.322872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48683.9 LOAD: AVG 0.300735 MAX 0.322872 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48683.9 LOAD: AVG 0.300735 MAX 0.318574 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48683.9 LDB: =============== DONE WITH MIGRATION ================ 48683.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46599000 -67.5648 63.3983 101.781 63.3983 -465.708 288.486 101.781 288.486 -525.007 GPRESSURE: 46599000 -78.2638 -39.2574 43.2759 -70.6433 -393.617 201.245 327.638 166.604 -452.665 PRESSAVG: 46599000 25.4391 -12.2941 -35.2367 -12.2941 -9.29425 -31.8177 -35.2367 -31.8177 -6.04893 GPRESSAVG: 46599000 25.0848 -13.0189 -36.4398 -13.3175 -8.28943 -31.6713 -32.5492 -33.2026 -6.02886 TIMING: 46599000 CPU: 48682.5, 0.00903036/step Wall: 48682.5, 0.00903036/step, 8.53118 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46599000 1906.3368 10258.4944 6789.9856 85.8795 -67540.8785 -586.8475 0.0000 0.0000 21887.4816 -27199.5481 309.3031 -49087.0298 -27020.1432 310.4871 -352.7598 -308.1819 311478.2417 3.3653 3.5889 PRESSURE: 46599500 336.723 -37.2456 289.1 -37.2456 37.1129 420.89 289.1 420.89 -355.591 GPRESSURE: 46599500 274.889 -23.0637 276.481 110.928 262.637 307.165 323.344 334.342 -343.351 PRESSAVG: 46599500 22.5401 19.302 14.571 19.302 -29.3262 8.3335 14.571 8.3335 -8.06706 GPRESSAVG: 46599500 20.5234 17.8874 12.9205 19.9586 -30.2145 9.04783 15.2088 8.70551 -8.626 TIMING: 46599500 CPU: 48687, 0.00889974/step Wall: 48687, 0.00889974/step, 8.40655 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46599500 1849.7784 10280.0122 6775.0026 71.4440 -67675.4268 -732.5172 0.0000 0.0000 21943.5860 -27488.1207 310.0959 -49431.7067 -27309.5404 309.6951 6.0815 64.7252 309465.2136 -4.9511 -6.1057 WRITING COORDINATES TO DCD FILE AT STEP 46600000 WRITING COORDINATES TO RESTART FILE AT STEP 46600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46600000 851.125 -172.647 484.445 -172.647 347.457 344.709 484.445 344.709 -451.846 GPRESSURE: 46600000 688.542 -50.0117 290.996 -227.404 437.946 340.317 489.437 195.346 -298.646 PRESSAVG: 46600000 76.1296 51.9265 -37.4646 51.9265 -32.0674 -40.4024 -37.4646 -40.4024 13.1165 GPRESSAVG: 46600000 76.4176 51.4813 -36.5558 50.8056 -30.8258 -41.502 -39.5347 -38.518 10.7794 TIMING: 46600000 CPU: 48691.5, 0.00898308/step Wall: 48691.5, 0.00898308/step, 8.48402 hours remaining, 3762.855469 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: 46600000 1892.3099 10331.7605 6807.8138 77.8120 -67936.2132 -703.3287 0.0000 0.0000 21965.2526 -27564.5930 310.4021 -49529.8456 -27387.4411 309.4326 248.9117 275.9472 309118.9773 19.0596 18.7904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46600000 PRESSURE: 46600500 -401.16 -21.4017 -12.0711 -21.4017 216.764 198.596 -12.0711 198.596 -13.2136 GPRESSURE: 46600500 -376.15 54.4342 -189.683 -98.4277 309.056 190.921 1.72958 137.538 33.8727 PRESSAVG: 46600500 -38.7204 5.05642 -12.8202 5.05642 59.4847 9.26111 -12.8202 9.26111 2.86632 GPRESSAVG: 46600500 -36.6358 5.55623 -12.944 4.33998 60.721 8.98459 -10.6231 9.58855 2.94768 TIMING: 46600500 CPU: 48696, 0.00900594/step Wall: 48696, 0.00900594/step, 8.50436 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46600500 1852.8908 10269.5477 6793.4068 68.2550 -67952.1090 -454.4586 0.0000 0.0000 21864.4915 -27557.9758 308.9782 -49422.4673 -27388.4009 308.8746 -65.8701 -11.0738 310756.2447 7.8769 9.0110 LDB: ============= START OF LOAD BALANCING ============== 48697.9 LDB: ============== END OF LOAD BALANCING =============== 48697.9 LDB: =============== DONE WITH MIGRATION ================ 48697.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48698.3 LDB: Largest compute 280 load 0.038769 is 12.8% of average load 0.301851 LDB: Average compute 0.011394 is 3.8% of average load 0.301851 LDB: TIME 48698.3 LOAD: AVG 0.301851 MAX 0.333138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48698.3 LOAD: AVG 0.301851 MAX 0.333138 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48698.3 LOAD: AVG 0.301851 MAX 0.319429 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48698.3 LDB: =============== DONE WITH MIGRATION ================ 48698.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46601000 -229.089 126.788 219.111 126.788 -123.564 -137.805 219.111 -137.805 -258.798 GPRESSURE: 46601000 -132.625 -1.56732 288.513 143.947 -256.59 -310.301 25.3798 36.0681 -106.483 PRESSAVG: 46601000 44.4639 0.609383 -11.1999 0.609383 -12.2273 -39.7527 -11.1999 -39.7527 4.03441 GPRESSAVG: 46601000 41.5127 -0.553539 -11.226 3.0722 -13.0531 -41.5778 -9.05144 -39.4532 5.27096 TIMING: 46601000 CPU: 48700.5, 0.00895748/step Wall: 48700.5, 0.00895748/step, 8.45736 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46601000 1879.6476 10288.8103 6786.8030 84.8143 -67870.9416 -632.8273 0.0000 0.0000 21824.9281 -27638.7657 308.4191 -49463.6938 -27464.8117 309.1341 -203.8169 -165.2324 310430.1305 12.0903 11.2435 PRESSURE: 46601500 271.106 -165.856 28.409 -165.856 139.356 -166.026 28.409 -166.026 313.367 GPRESSURE: 46601500 297.922 -0.745321 -59.662 -20.8398 189.785 -301.084 -15.2972 -197.046 353.283 PRESSAVG: 46601500 11.9201 -15.9656 20.9248 -15.9656 -36.6903 -6.41793 20.9248 -6.41793 -15.8087 GPRESSAVG: 46601500 14.3039 -14.2977 19.8726 -16.4282 -36.5643 -5.4914 21.5247 -8.27801 -16.5182 TIMING: 46601500 CPU: 48704.9, 0.00894787/step Wall: 48704.9, 0.00894788/step, 8.44704 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46601500 1841.3499 10229.8001 6808.9546 86.8006 -67728.9866 -621.8258 0.0000 0.0000 21964.6348 -27419.2724 310.3933 -49383.9072 -27242.1718 309.1724 241.2764 280.3300 310194.1259 -13.5263 -12.9262 PRESSURE: 46602000 -374.196 170.724 -68.8671 170.724 185.715 -247.901 -68.8671 -247.901 108.845 GPRESSURE: 46602000 -211.499 290.171 -41.364 208.092 86.9356 -112.794 -8.91452 -228.876 54.5716 PRESSAVG: 46602000 7.09701 64.5699 -6.18897 64.5699 -51.1237 -64.6904 -6.18897 -64.6904 1.46095 GPRESSAVG: 46602000 6.26331 64.6512 -6.95437 63.1172 -51.7674 -65.7837 -6.41101 -64.1903 1.43178 TIMING: 46602000 CPU: 48709.4, 0.0089783/step Wall: 48709.4, 0.0089783/step, 8.47452 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46602000 1900.7555 10357.5108 6839.7503 93.0204 -67732.9999 -524.1580 0.0000 0.0000 21943.5231 -27122.5977 310.0950 -49066.1208 -26942.7416 309.9859 -26.5454 -23.3307 312159.2151 -14.1886 -14.6908 LDB: ============= START OF LOAD BALANCING ============== 48712.3 LDB: ============== END OF LOAD BALANCING =============== 48712.3 LDB: =============== DONE WITH MIGRATION ================ 48712.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48712.6 LDB: Largest compute 280 load 0.041454 is 13.8% of average load 0.299841 LDB: Average compute 0.011328 is 3.8% of average load 0.299841 LDB: TIME 48712.6 LOAD: AVG 0.299841 MAX 0.329924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48712.6 LOAD: AVG 0.299841 MAX 0.329924 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48712.6 LOAD: AVG 0.299841 MAX 0.316903 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48712.6 LDB: =============== DONE WITH MIGRATION ================ 48712.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46602500 -168.132 -139.031 -154.518 -139.031 118.359 -54.7925 -154.518 -54.7925 129.364 GPRESSURE: 46602500 -51.6003 -127.243 -54.1432 82.4962 108.739 -190.213 -0.395052 -110.572 125.565 PRESSAVG: 46602500 18.7381 72.5299 26.924 72.5299 20.5317 2.69416 26.924 2.69416 2.259 GPRESSAVG: 46602500 18.0313 69.3121 28.2121 72.6227 19.4473 3.71816 27.5367 2.15551 2.14995 TIMING: 46602500 CPU: 48713.9, 0.00894763/step Wall: 48713.9, 0.00894763/step, 8.44432 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46602500 1862.9713 10385.5655 6812.4402 71.6917 -67749.8402 -651.7838 0.0000 0.0000 22048.7089 -27220.2464 311.5814 -49268.9553 -27058.4160 310.3748 26.5304 60.9011 310542.2759 13.8429 13.2095 PRESSURE: 46603000 1005.69 380.039 -205.892 380.039 432.651 -255.045 -205.892 -255.045 809.712 GPRESSURE: 46603000 1015.54 442.266 -188.853 461.783 590.89 -130.39 -4.09788 -104.011 753.97 PRESSAVG: 46603000 6.11694 39.1918 -2.41306 39.1918 -9.43209 -35.6134 -2.41306 -35.6134 21.4857 GPRESSAVG: 46603000 8.23186 40.6754 -2.16369 39.0985 -9.59161 -34.0292 -1.78927 -36.3015 21.6231 TIMING: 46603000 CPU: 48718.4, 0.00890608/step Wall: 48718.4, 0.00890608/step, 8.40388 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46603000 1876.0397 10346.3978 6818.7707 82.1198 -67872.0473 -313.5938 0.0000 0.0000 21908.0193 -27154.2938 309.5933 -49062.3131 -26978.2912 310.6149 749.3522 786.7993 312962.1521 6.0568 6.7544 PRESSURE: 46603500 -35.3226 -107.315 -78.3195 -107.315 -195.692 -307.319 -78.3195 -307.319 -3.84974 GPRESSURE: 46603500 -38.5858 -203.539 -179.945 -4.35922 -218.945 -374.104 -134.97 -361.33 68.5433 PRESSAVG: 46603500 55.2532 53.3804 -51.9394 53.3804 -83.8541 -7.74022 -51.9394 -7.74022 0.125709 GPRESSAVG: 46603500 54.6924 53.7069 -51.6229 54.6433 -83.2079 -7.63424 -52.4814 -9.61972 0.822259 TIMING: 46603500 CPU: 48722.8, 0.00886471/step Wall: 48722.8, 0.0088647/step, 8.3636 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46603500 1848.0831 10323.9981 6867.1704 78.8306 -67733.7972 -663.2670 0.0000 0.0000 21841.7586 -27437.2234 308.6569 -49278.9820 -27263.9154 310.8204 -78.2882 -62.9957 310402.9944 -9.4917 -9.2311 LDB: ============= START OF LOAD BALANCING ============== 48726.5 LDB: ============== END OF LOAD BALANCING =============== 48726.5 LDB: =============== DONE WITH MIGRATION ================ 48726.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48726.9 LDB: Largest compute 280 load 0.039656 is 13.2% of average load 0.300320 LDB: Average compute 0.011351 is 3.8% of average load 0.300320 LDB: TIME 48726.9 LOAD: AVG 0.30032 MAX 0.329519 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48726.9 LOAD: AVG 0.30032 MAX 0.329519 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48726.9 LOAD: AVG 0.30032 MAX 0.316505 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48726.9 LDB: =============== DONE WITH MIGRATION ================ 48726.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46604000 -282.933 -336.614 123.374 -336.614 -59.5506 21.0104 123.374 21.0104 -254.044 GPRESSURE: 46604000 -268.096 -197.145 -42.8295 -284.355 -135.687 45.107 78.3002 -74.2197 -197.236 PRESSAVG: 46604000 94.764 -43.219 -34.1604 -43.219 -48.9999 20.3989 -34.1604 20.3989 45.3885 GPRESSAVG: 46604000 93.2835 -42.0734 -32.9016 -44.8413 -52.4153 18.3209 -33.5463 18.1764 46.0374 TIMING: 46604000 CPU: 48727.2, 0.00886971/step Wall: 48727.2, 0.00886971/step, 8.3671 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46604000 1930.8164 10243.6960 6926.7110 96.7994 -68164.1409 -445.2467 0.0000 0.0000 21945.1046 -27466.2600 310.1174 -49411.3647 -27285.7974 309.3537 -198.8424 -200.3396 311309.4914 30.3842 28.9686 PRESSURE: 46604500 -76.232 -392.959 -132.78 -392.959 642.831 -126.669 -132.78 -126.669 -249.66 GPRESSURE: 46604500 -141.3 -147.324 -223.621 -436.461 655.019 45.0019 -265.665 -160.629 -153.402 PRESSAVG: 46604500 -0.0767057 42.8437 -46.3998 42.8437 5.84349 -64.6023 -46.3998 -64.6023 -33.9272 GPRESSAVG: 46604500 -1.05633 41.2354 -48.8876 43.1569 8.02328 -64.4278 -45.2457 -62.5586 -35.5876 TIMING: 46604500 CPU: 48731.7, 0.00889458/step Wall: 48731.7, 0.00889458/step, 8.38932 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46604500 1894.1995 10403.6165 6815.9216 88.0272 -67770.3902 -628.1279 0.0000 0.0000 21773.5662 -27423.1872 307.6933 -49196.7533 -27253.2765 308.6761 105.6465 120.1058 311078.9658 -9.3868 -9.5402 WRITING COORDINATES TO DCD FILE AT STEP 46605000 WRITING COORDINATES TO RESTART FILE AT STEP 46605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46605000 -519.148 346.487 -51.5083 346.487 -449.932 -337.442 -51.5083 -337.442 -136.428 GPRESSURE: 46605000 -459.26 303.171 -188.32 144.239 -506.963 -437.174 -145.796 -465.37 -42.133 PRESSAVG: 46605000 -42.8111 40.8856 38.1021 40.8856 32.6987 -39.1578 38.1021 -39.1578 -8.70602 GPRESSAVG: 46605000 -43.6045 42.4183 38.7648 41.31 33.4387 -39.0036 37.6107 -38.6049 -8.28259 TIMING: 46605000 CPU: 48736.1, 0.00895471/step Wall: 48736.1, 0.00895471/step, 8.44479 hours remaining, 3762.855469 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: 46605000 1861.3256 10302.2734 6850.0043 82.4061 -67721.1501 -591.3987 0.0000 0.0000 22064.6317 -27151.9077 311.8065 -49216.5394 -26988.0942 309.6155 -368.5028 -336.1188 313083.4417 -6.2728 -6.1495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46605000 LDB: ============= START OF LOAD BALANCING ============== 48740.8 LDB: ============== END OF LOAD BALANCING =============== 48740.8 LDB: =============== DONE WITH MIGRATION ================ 48740.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48741.2 LDB: Largest compute 280 load 0.039468 is 13.2% of average load 0.299338 LDB: Average compute 0.011302 is 3.8% of average load 0.299338 LDB: TIME 48741.2 LOAD: AVG 0.299338 MAX 0.323674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48741.2 LOAD: AVG 0.299338 MAX 0.323674 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48741.2 LOAD: AVG 0.299338 MAX 0.316918 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48741.2 LDB: =============== DONE WITH MIGRATION ================ 48741.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46605500 -427.807 -110.075 -237.385 -110.075 6.0416 -53.1997 -237.385 -53.1997 -102.818 GPRESSURE: 46605500 -327.726 -285.797 -453.66 -97.1271 12.5288 45.8357 -350.148 101.844 -185.658 PRESSAVG: 46605500 8.13088 -15.6625 6.04808 -15.6625 -52.9426 -68.5405 6.04808 -68.5405 21.2833 GPRESSAVG: 46605500 9.40843 -16.2456 6.67829 -14.1938 -54.0795 -69.2797 6.59105 -70.2495 19.8415 TIMING: 46605500 CPU: 48740.7, 0.00903045/step Wall: 48740.7, 0.00903045/step, 8.51497 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46605500 1843.2619 10346.5896 6909.1811 72.4698 -67757.0707 -483.4071 0.0000 0.0000 22111.5659 -26957.4095 312.4697 -49068.9754 -26783.9896 310.9442 -174.8612 -166.9515 312220.1121 -7.8428 -8.2765 PRESSURE: 46606000 -162.104 -277.168 -91.3414 -277.168 -398.206 16.9613 -91.3414 16.9613 250.295 GPRESSURE: 46606000 -77.2709 -238.133 -81.7617 -147.099 -364.984 168.676 -86.5434 107.501 157.912 PRESSAVG: 46606000 -4.70381 9.76411 -7.62835 9.76411 36.6692 -4.68104 -7.62835 -4.68104 -10.0343 GPRESSAVG: 46606000 -6.4831 11.2383 -7.3429 9.22091 36.5917 -4.29166 -9.0708 -4.86967 -10.1524 TIMING: 46606000 CPU: 48745.2, 0.00905661/step Wall: 48745.2, 0.00905661/step, 8.53837 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46606000 1863.6488 10423.5245 6816.0147 84.0730 -67737.3937 -628.1081 0.0000 0.0000 21980.5498 -27197.6911 310.6182 -49178.2409 -27025.4291 310.6469 -103.3382 -94.7811 312661.3832 7.3103 6.6521 PRESSURE: 46606500 -179.124 -460.149 -211.869 -460.149 -166.987 -530.843 -211.869 -530.843 -125.979 GPRESSURE: 46606500 -224.403 -485.301 -238.39 -360.496 -117.393 -428.392 -8.404 -355.873 -51.2389 PRESSAVG: 46606500 2.54705 -0.540507 30.0862 -0.540507 -35.2871 -57.9039 30.0862 -57.9039 -6.81096 GPRESSAVG: 46606500 2.27732 -1.3715 31.2448 -1.10767 -34.3937 -59.189 31.0598 -55.4578 -5.90636 TIMING: 46606500 CPU: 48749.7, 0.00901909/step Wall: 48749.7, 0.0090191/step, 8.50175 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46606500 1899.7456 10241.3651 6853.6624 86.7495 -67733.4159 -526.5140 0.0000 0.0000 21970.3842 -27208.0232 310.4746 -49178.4073 -27030.6806 309.8396 -157.3634 -131.0118 313843.2815 -13.1837 -12.6743 LDB: ============= START OF LOAD BALANCING ============== 48755.2 LDB: ============== END OF LOAD BALANCING =============== 48755.2 LDB: =============== DONE WITH MIGRATION ================ 48755.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48755.6 LDB: Largest compute 280 load 0.041277 is 13.8% of average load 0.299594 LDB: Average compute 0.011308 is 3.8% of average load 0.299594 LDB: TIME 48755.6 LOAD: AVG 0.299594 MAX 0.318363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48755.6 LOAD: AVG 0.299594 MAX 0.318363 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48755.6 LOAD: AVG 0.299594 MAX 0.317178 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48755.6 LDB: =============== DONE WITH MIGRATION ================ 48755.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46607000 -42.3336 -543.034 -27.0272 -543.034 -505.713 90.1881 -27.0272 90.1881 24.0987 GPRESSURE: 46607000 -61.087 -676.157 58.0988 -465.94 -351.486 301.468 24.6209 -32.7618 -21.3059 PRESSAVG: 46607000 -26.62 19.9115 77.2835 19.9115 39.6781 22.9047 77.2835 22.9047 -15.034 GPRESSAVG: 46607000 -26.8856 18.7163 77.8973 19.4058 39.6031 21.6248 76.7488 20.9514 -14.3826 TIMING: 46607000 CPU: 48754.2, 0.00901464/step Wall: 48754.2, 0.00901464/step, 8.4963 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46607000 1862.8376 10311.4799 6831.5536 85.2602 -67641.3501 -557.9396 0.0000 0.0000 22079.3359 -27028.8226 312.0142 -49108.1585 -26853.0585 309.8014 -174.6494 -144.6263 313265.6335 -0.6586 -0.5551 PRESSURE: 46607500 -339.188 115.646 53.6969 115.646 -582.207 -111.464 53.6969 -111.464 -275.673 GPRESSURE: 46607500 -349.702 108.412 -177.172 193.044 -565.596 -87.5999 178.036 -226.822 -207.366 PRESSAVG: 46607500 46.3588 57.1734 37.1631 57.1734 -45.4747 -11.5125 37.1631 -11.5125 -15.1414 GPRESSAVG: 46607500 47.7686 58.9636 33.9301 58.0792 -43.5816 -10.243 38.0608 -9.02684 -15.005 TIMING: 46607500 CPU: 48758.6, 0.00888313/step Wall: 48758.6, 0.00888313/step, 8.37112 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46607500 1909.4154 10469.2119 6814.4448 81.2750 -67540.4732 -674.1175 0.0000 0.0000 21897.4996 -27042.7441 309.4446 -48940.2437 -26871.4776 310.8467 -399.0227 -374.2215 313656.6253 -4.7524 -3.6060 PRESSURE: 46608000 -134.385 95.8889 -94.3755 95.8889 373.51 -116.475 -94.3755 -116.475 -66.653 GPRESSURE: 46608000 -39.7165 -155.499 -217.082 160.456 475.019 34.4249 -105.971 -2.96779 -154.879 PRESSAVG: 46608000 11.6137 39.6603 -78.8006 39.6603 -36.4839 -58.5058 -78.8006 -58.5058 5.70479 GPRESSAVG: 46608000 11.4013 41.3839 -77.0733 40.3622 -36.1186 -60.0915 -76.5502 -58.6577 6.41655 TIMING: 46608000 CPU: 48763.1, 0.00891705/step Wall: 48763.1, 0.00891706/step, 8.40185 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46608000 1882.3936 10320.4190 6845.5568 89.9239 -67654.7121 -585.5920 0.0000 0.0000 21809.0115 -27292.9993 308.1942 -49102.0109 -27134.0529 309.5713 57.4905 93.4745 311775.8171 -6.3885 -6.1002 PRESSURE: 46608500 269.166 -145.174 26.8441 -145.174 306.108 127.24 26.8441 127.24 146.626 GPRESSURE: 46608500 113.323 -100.187 -47.0731 -57.1271 342.114 27.5922 -44.7888 113.726 256.209 PRESSAVG: 46608500 7.64534 13.7733 -13.6603 13.7733 -32.1247 26.5947 -13.6603 26.5947 27.2367 GPRESSAVG: 46608500 7.24028 11.4738 -14.1374 14.0759 -32.8704 27.183 -17.2118 26.8996 26.6472 TIMING: 46608500 CPU: 48767.5, 0.00888982/step Wall: 48767.5, 0.00888982/step, 8.37495 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46608500 1846.3850 10403.9078 6892.4291 80.4276 -67707.2055 -553.0974 0.0000 0.0000 21861.7561 -27175.3972 308.9395 -49037.1533 -27001.1298 309.3485 240.6336 237.2152 309816.3837 0.9191 0.3390 LDB: ============= START OF LOAD BALANCING ============== 48769.5 LDB: ============== END OF LOAD BALANCING =============== 48769.5 LDB: =============== DONE WITH MIGRATION ================ 48769.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48769.9 LDB: Largest compute 280 load 0.038962 is 12.9% of average load 0.301471 LDB: Average compute 0.011389 is 3.8% of average load 0.301471 LDB: TIME 48769.9 LOAD: AVG 0.301471 MAX 0.333843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48769.9 LOAD: AVG 0.301471 MAX 0.333843 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48769.9 LOAD: AVG 0.301471 MAX 0.319094 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48769.9 LDB: =============== DONE WITH MIGRATION ================ 48769.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46609000 273.145 -174.192 185.815 -174.192 110.176 288.719 185.815 288.719 169.523 GPRESSURE: 46609000 294.892 -142.369 118.935 -205.313 119.984 187.977 301.417 155.4 167.293 PRESSAVG: 46609000 66.9821 16.1538 37.9171 16.1538 -24.5244 43.3734 37.9171 43.3734 -15.6227 GPRESSAVG: 46609000 66.2216 18.4918 37.7805 19.2443 -24.2696 46.1272 37.9719 42.1745 -17.7289 TIMING: 46609000 CPU: 48772, 0.00899194/step Wall: 48772, 0.00899194/step, 8.46991 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46609000 1890.2185 10399.4198 6890.5530 85.3305 -67825.8878 -652.1601 0.0000 0.0000 21926.7325 -27285.7936 309.8577 -49212.5261 -27114.6760 309.7474 184.2812 194.0561 309712.0414 8.9450 8.0744 PRESSURE: 46609500 -155.457 -180.834 30.3437 -180.834 482.976 -193.482 30.3437 -193.482 -5.7364 GPRESSURE: 46609500 204.227 -113.75 -18.4484 -273.748 188.413 -144.768 -20.7137 -134.109 -55.366 PRESSAVG: 46609500 14.8368 -28.3412 20.8318 -28.3412 -41.7324 -19.5207 20.8318 -19.5207 -3.36931 GPRESSAVG: 46609500 15.3088 -28.9795 22.342 -29.1777 -41.3318 -20.4825 20.928 -17.9121 -2.73542 TIMING: 46609500 CPU: 48776.5, 0.00898465/step Wall: 48776.5, 0.00898465/step, 8.46179 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46609500 1917.5165 10248.7048 6810.7106 87.9126 -67816.4646 -552.2518 0.0000 0.0000 21909.8649 -27394.0071 309.6194 -49303.8720 -27228.9975 310.0575 107.2609 112.4245 310645.9457 -10.0883 -9.5861 WRITING COORDINATES TO DCD FILE AT STEP 46610000 WRITING COORDINATES TO RESTART FILE AT STEP 46610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46610000 -307.745 -132.631 -145.337 -132.631 -471.484 455.9 -145.337 455.9 279.046 GPRESSURE: 46610000 -329.851 -159.144 -46.2413 -187.691 -353.426 410.557 -399.831 536.943 285.344 PRESSAVG: 46610000 38.6962 -52.7587 23.2229 -52.7587 -32.7098 66.1161 23.2229 66.1161 36.4259 GPRESSAVG: 46610000 39.0162 -51.5626 21.4738 -51.3848 -31.4964 65.2263 24.6725 64.03 34.1557 TIMING: 46610000 CPU: 48781.1, 0.00908353/step Wall: 48781.1, 0.00908353/step, 8.55366 hours remaining, 3762.855469 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: 46610000 1862.8592 10297.8435 6789.1995 88.4922 -67662.4539 -688.6767 0.0000 0.0000 21858.2413 -27454.4948 308.8898 -49312.7361 -27280.8311 309.5892 -166.7276 -132.6443 310729.1968 14.1374 13.8918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46610000 LDB: ============= START OF LOAD BALANCING ============== 48783.9 LDB: ============== END OF LOAD BALANCING =============== 48783.9 LDB: =============== DONE WITH MIGRATION ================ 48783.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48784.3 LDB: Largest compute 280 load 0.037858 is 12.6% of average load 0.299502 LDB: Average compute 0.011340 is 3.8% of average load 0.299502 LDB: TIME 48784.3 LOAD: AVG 0.299502 MAX 0.320882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48784.3 LOAD: AVG 0.299502 MAX 0.320882 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48784.3 LOAD: AVG 0.299502 MAX 0.317356 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48784.3 LDB: =============== DONE WITH MIGRATION ================ 48784.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46610500 -252.899 -78.7254 -314.026 -78.7254 83.7289 -4.99455 -314.026 -4.99455 720.601 GPRESSURE: 46610500 -147.517 -200.852 -156.845 -30.8373 33.1097 20.3323 -177.303 -89.1076 736.467 PRESSAVG: 46610500 21.0007 -51.635 -3.35586 -51.635 -80.6196 48.0617 -3.35586 48.0617 32.6126 GPRESSAVG: 46610500 22.1374 -51.5251 -4.35389 -53.6731 -82.1937 48.7488 -4.99163 46.9738 31.7365 TIMING: 46610500 CPU: 48785.6, 0.00897963/step Wall: 48785.6, 0.00897963/step, 8.45457 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46610500 1829.9474 10441.5042 6858.4900 95.6313 -67919.8290 -436.1522 0.0000 0.0000 21928.1095 -27202.2988 309.8772 -49130.4083 -27036.9513 309.2784 183.8100 207.3532 311089.1491 -9.0021 -9.4400 PRESSURE: 46611000 670.904 -63.2873 -193.051 -63.2873 -322.958 -111.877 -193.051 -111.877 151.927 GPRESSURE: 46611000 630.478 -56.6993 -197.136 -111.775 -155.003 31.621 -62.6035 -33.006 61.7072 PRESSAVG: 46611000 38.862 -62.5682 3.12645 -62.5682 17.0595 -36.6825 3.12645 -36.6825 49.9624 GPRESSAVG: 46611000 37.9175 -61.5174 1.79679 -61.922 16.7193 -33.3841 3.35107 -38.7613 49.3599 TIMING: 46611000 CPU: 48790, 0.00896067/step Wall: 48790, 0.00896067/step, 8.43548 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46611000 1825.9346 10267.2175 6832.0771 70.9389 -67930.2405 -498.0668 0.0000 0.0000 22082.8699 -27349.2693 312.0642 -49432.1392 -27168.6732 310.2136 166.6244 179.0608 311041.2398 35.2946 34.6656 PRESSURE: 46611500 -279.94 -44.944 -91.7275 -44.944 -326.915 -109.789 -91.7275 -109.789 488.62 GPRESSURE: 46611500 -169.239 143.678 -127.126 10.0282 -249.238 -199.517 14.0309 9.32019 307.274 PRESSAVG: 46611500 -8.51909 -32.0024 8.04793 -32.0024 -36.0687 49.379 8.04793 49.379 40.2392 GPRESSAVG: 46611500 -9.20812 -29.8946 7.81892 -32.571 -35.9438 47.8199 10.4701 50.1128 39.1231 TIMING: 46611500 CPU: 48794.5, 0.0088513/step Wall: 48794.5, 0.0088513/step, 8.33129 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46611500 1901.9096 10352.6493 6834.3614 79.9488 -67711.1269 -629.5163 0.0000 0.0000 21980.5624 -27191.2118 310.6184 -49171.7742 -27015.9114 309.8848 -39.4118 -37.0674 311802.7605 -1.4495 -2.0096 LDB: ============= START OF LOAD BALANCING ============== 48798.2 LDB: ============== END OF LOAD BALANCING =============== 48798.2 LDB: =============== DONE WITH MIGRATION ================ 48798.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48798.6 LDB: Largest compute 280 load 0.039142 is 13.1% of average load 0.299717 LDB: Average compute 0.011349 is 3.8% of average load 0.299717 LDB: TIME 48798.6 LOAD: AVG 0.299717 MAX 0.324539 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48798.6 LOAD: AVG 0.299717 MAX 0.324539 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48798.6 LOAD: AVG 0.299717 MAX 0.316997 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48798.6 LDB: =============== DONE WITH MIGRATION ================ 48798.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46612000 387.398 438.385 95.0419 438.385 455.469 -198.867 95.0419 -198.867 159.917 GPRESSURE: 46612000 532.304 259.189 59.7958 391.359 412.937 -352.639 72.3297 -77.7673 148.528 PRESSAVG: 46612000 123.948 -20.7892 29.1679 -20.7892 -105.105 64.2745 29.1679 64.2745 6.07609 GPRESSAVG: 46612000 123.982 -24.1576 28.4094 -18.5923 -105.402 67.2493 28.0433 64.0097 5.38949 TIMING: 46612000 CPU: 48798.9, 0.00891945/step Wall: 48798.9, 0.00891945/step, 8.39419 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46612000 1850.2173 10279.8525 6859.4544 88.2679 -67556.7396 -493.3061 0.0000 0.0000 21966.0517 -27006.2020 310.4134 -48972.2537 -26828.6569 311.2541 334.2614 364.5893 310811.7555 8.3065 7.9898 PRESSURE: 46612500 78.6455 -335.127 -144.047 -335.127 -293.693 -30.038 -144.047 -30.038 422.358 GPRESSURE: 46612500 93.2526 -222.648 -40.9625 -228.727 -138.889 -87.6341 54.2898 -15.3112 334.591 PRESSAVG: 46612500 34.6924 -18.6259 -28.2248 -18.6259 -14.6151 -2.41085 -28.2248 -2.41085 16.6892 GPRESSAVG: 46612500 36.4462 -18.156 -28.1469 -17.4346 -12.5602 -1.94662 -28.464 -4.9377 16.0463 TIMING: 46612500 CPU: 48803.4, 0.00886828/step Wall: 48803.4, 0.00886828/step, 8.3448 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46612500 1845.4135 10292.4704 6880.1792 80.0270 -67631.8287 -537.8812 0.0000 0.0000 22017.4432 -27054.1766 311.1396 -49071.6198 -26875.7261 310.5853 69.1035 96.3183 311568.8133 12.2555 13.3108 PRESSURE: 46613000 -325.615 106.87 -53.6829 106.87 673.924 -82.802 -53.6829 -82.802 -145.052 GPRESSURE: 46613000 -175.024 53.3156 -200.015 82.7407 427.177 79.7215 -103.279 95.2965 -61.6424 PRESSAVG: 46613000 4.90488 5.38994 -68.9178 5.38994 -58.2691 18.2795 -68.9178 18.2795 -13.1609 GPRESSAVG: 46613000 4.38144 5.59207 -69.677 3.66043 -58.4835 17.0999 -68.3066 18.7905 -12.2336 TIMING: 46613000 CPU: 48807.8, 0.00887157/step Wall: 48807.8, 0.00887157/step, 8.34667 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46613000 1860.0361 10230.3563 6851.6588 85.9377 -67979.1562 -350.2629 0.0000 0.0000 22150.0148 -27151.4154 313.0130 -49301.4302 -26977.0192 310.7191 67.7523 63.5034 311650.4341 -22.1750 -22.1119 LDB: ============= START OF LOAD BALANCING ============== 48812.4 LDB: ============== END OF LOAD BALANCING =============== 48812.4 LDB: =============== DONE WITH MIGRATION ================ 48812.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48812.8 LDB: Largest compute 280 load 0.041511 is 13.8% of average load 0.300351 LDB: Average compute 0.011356 is 3.8% of average load 0.300351 LDB: TIME 48812.8 LOAD: AVG 0.300351 MAX 0.323574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48812.8 LOAD: AVG 0.300351 MAX 0.323574 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48812.8 LOAD: AVG 0.300351 MAX 0.317001 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48812.8 LDB: =============== DONE WITH MIGRATION ================ 48812.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46613500 -355.247 -239.05 163.392 -239.05 0.1215 176.593 163.392 176.593 268.246 GPRESSURE: 46613500 -301.809 -165.84 160.517 -276.618 -1.4943 151.831 209.272 140.143 253.348 PRESSAVG: 46613500 0.722963 22.0939 -16.0969 22.0939 -8.52561 21.9145 -16.0969 21.9145 28.8707 GPRESSAVG: 46613500 0.260207 20.2807 -14.2389 23.2718 -9.35225 21.3937 -15.7495 22.6067 29.0442 TIMING: 46613500 CPU: 48812.3, 0.0089934/step Wall: 48812.3, 0.0089934/step, 8.46004 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46613500 1931.3029 10255.1793 6876.9470 79.4518 -67607.3144 -592.6943 0.0000 0.0000 21668.7802 -27388.3475 306.2125 -49057.1278 -27211.1597 309.9214 -28.9599 -16.6517 311338.3229 7.0227 6.6507 PRESSURE: 46614000 109.433 -254.528 45.9216 -254.528 -34.4169 -5.35872 45.9216 -5.35872 100.533 GPRESSURE: 46614000 95.2818 -307.696 -15.2078 -102.833 41.0188 -83.4833 235.15 120.095 100.88 PRESSAVG: 46614000 -45.8513 -17.7933 2.43822 -17.7933 -19.2157 39.2767 2.43822 39.2767 26.4695 GPRESSAVG: 46614000 -45.3406 -18.1349 1.1102 -19.2188 -20.2278 39.6531 3.89548 40.4999 27.4413 TIMING: 46614000 CPU: 48816.7, 0.00886572/step Wall: 48816.7, 0.00886573/step, 8.33871 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46614000 1812.9712 10336.8850 6906.3506 79.6567 -67854.0812 -474.4705 0.0000 0.0000 21947.4213 -27245.2669 310.1501 -49192.6882 -27073.1201 309.5070 58.5163 79.0601 310711.9804 -12.8658 -12.7090 PRESSURE: 46614500 187.153 -0.159287 7.99274 -0.159287 298.998 -319.174 7.99274 -319.174 450.536 GPRESSURE: 46614500 189.722 29.6221 96.8049 31.7956 252.508 -262.705 194.064 -185.242 447.496 PRESSAVG: 46614500 19.3374 -9.16692 36.8 -9.16692 -7.07796 -1.98656 36.8 -1.98656 14.3057 GPRESSAVG: 46614500 18.1864 -7.87406 36.2631 -7.44438 -6.37271 -0.795413 36.8473 -3.43036 15.3171 TIMING: 46614500 CPU: 48821.2, 0.00889961/step Wall: 48821.2, 0.00889961/step, 8.36934 hours remaining, 3762.855469 MB of memory in use. ENERGY: 46614500 1867.7237 10275.7560 6848.8180 78.2399 -67795.4512 -432.4182 0.0000 0.0000 21921.6965 -27235.6353 309.7866 -49157.3318 -27064.4143 310.2303 312.2291 296.5752 311380.4870 8.8550 9.0436 LDB: ============= START OF LOAD BALANCING ============== 48826.7 LDB: ============== END OF LOAD BALANCING =============== 48826.7 LDB: =============== DONE WITH MIGRATION ================ 48826.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48827.1 LDB: Largest compute 78 load 0.037627 is 12.6% of average load 0.299266 LDB: Average compute 0.011339 is 3.8% of average load 0.299266 LDB: TIME 48827.1 LOAD: AVG 0.299266 MAX 0.333229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.86 MB LDB: TIME 48827.1 LOAD: AVG 0.299266 MAX 0.333229 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: TIME 48827.1 LOAD: AVG 0.299266 MAX 0.315977 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.86 MB LDB: ============== END OF LOAD BALANCING =============== 48827.1 LDB: =============== DONE WITH MIGRATION ================ 48827.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46615000 WRITING COORDINATES TO RESTART FILE AT STEP 46615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46615000 106.992 19.5979 320.969 19.5979 695.464 53.659 320.969 53.659 132.018 GPRESSURE: 46615000 158.931 -67.1041 383.498 26.1561 658.237 80.7524 247.555 -143.508 201.589 PRESSAVG: 46615000 39.632 -5.30639 96.7369 -5.30639 -2.07628 -18.5904 96.7369 -18.5904 -3.27149 GPRESSAVG: 46615000 39.4837 -3.54409 97.8504 -4.96316 -0.464648 -17.4976 95.3223 -17.2436 -1.9434 TIMING: 46615000 CPU: 48825.7, 0.00896915/step Wall: 48825.7, 0.00896915/step, 8.43349 hours remaining, 3762.992188 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: 46615000 1847.4739 10214.2334 6810.0941 94.7933 -67828.0276 -384.3788 0.0000 0.0000 21998.0787 -27247.7331 310.8660 -49245.8117 -27070.7104 309.8063 311.4911 339.5857 311989.9464 11.4281 12.3586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46615000 PRESSURE: 46615500 288.292 -213.238 -67.2033 -213.238 291.599 268.559 -67.2033 268.559 890.525 GPRESSURE: 46615500 361.599 -77.5688 142.783 -185.492 362.285 260.668 -82.9173 251.844 816.682 PRESSAVG: 46615500 -102.168 -62.8414 17.4302 -62.8414 73.4355 -53.7549 17.4302 -53.7549 3.36218 GPRESSAVG: 46615500 -101.393 -63.6854 16.2757 -61.9724 72.2027 -53.2289 18.8395 -53.256 4.77523 TIMING: 46615500 CPU: 48830.1, 0.00885381/step Wall: 48830.1, 0.00885381/step, 8.32381 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46615500 1834.5809 10258.5896 6858.6605 86.0305 -67740.6879 -504.4210 0.0000 0.0000 21917.6704 -27289.5771 309.7297 -49207.2475 -27111.1928 309.6429 490.1387 513.5222 311480.8904 -8.4569 -8.1383 PRESSURE: 46616000 -218.737 -169.999 -79.1277 -169.999 -238.263 304.457 -79.1277 304.457 321.994 GPRESSURE: 46616000 -208.869 -134.178 -15.5427 -114.046 -267.869 303.657 96.056 123.807 349.112 PRESSAVG: 46616000 -61.1279 -28.4602 -23.0693 -28.4602 61.3748 17.771 -23.0693 17.771 30.957 GPRESSAVG: 46616000 -60.6962 -28.0402 -22.8377 -28.4418 60.6861 17.8131 -22.4182 19.3159 30.7023 TIMING: 46616000 CPU: 48834.5, 0.00888417/step Wall: 48834.5, 0.00888417/step, 8.35112 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46616000 1830.4242 10413.7870 6821.6823 93.8217 -67704.9742 -555.9312 0.0000 0.0000 21910.6586 -27190.5315 309.6306 -49101.1902 -27014.2675 309.9304 -45.0018 -42.5420 311968.0788 10.4013 10.2307 PRESSURE: 46616500 -185.247 13.4862 123.283 13.4862 22.3243 367.971 123.283 367.971 72.1624 GPRESSURE: 46616500 -239.942 31.6882 83.6736 15.7574 177.83 372.985 184.412 556.945 68.6577 PRESSAVG: 46616500 -41.9262 9.32674 1.58879 9.32674 -8.32489 -16.3401 1.58879 -16.3401 -3.42519 GPRESSAVG: 46616500 -41.6645 13.1074 0.344279 9.17819 -9.19988 -14.6723 2.1093 -17.123 -1.75729 TIMING: 46616500 CPU: 48839, 0.00887123/step Wall: 48839, 0.00887123/step, 8.33772 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46616500 1851.6725 10328.5259 6844.7134 84.3420 -67685.0299 -620.4351 0.0000 0.0000 21675.8512 -27520.3600 306.3124 -49196.2113 -27353.2982 309.3396 -30.2535 2.1819 310613.5237 -17.8921 -17.5405 LDB: ============= START OF LOAD BALANCING ============== 48840.9 LDB: ============== END OF LOAD BALANCING =============== 48840.9 LDB: =============== DONE WITH MIGRATION ================ 48840.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48841.3 LDB: Largest compute 112 load 0.035815 is 11.9% of average load 0.300980 LDB: Average compute 0.011371 is 3.8% of average load 0.300980 LDB: TIME 48841.3 LOAD: AVG 0.30098 MAX 0.325615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48841.3 LOAD: AVG 0.30098 MAX 0.325615 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48841.3 LOAD: AVG 0.30098 MAX 0.318916 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48841.3 LDB: =============== DONE WITH MIGRATION ================ 48841.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46617000 -139.898 -224.911 286.67 -224.911 342.8 29.2966 286.67 29.2966 668.291 GPRESSURE: 46617000 -39.9633 -245.017 289.19 -243.637 365.855 6.02749 301.625 29.265 567.402 PRESSAVG: 46617000 17.9607 35.8578 -17.4857 35.8578 58.264 23.1678 -17.4857 23.1678 16.7146 GPRESSAVG: 46617000 19.7082 36.4353 -16.3624 37.4903 57.3439 22.0236 -17.3736 23.3142 14.5877 TIMING: 46617000 CPU: 48843.4, 0.00886727/step Wall: 48843.4, 0.00886727/step, 8.33277 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46617000 1897.2613 10333.3704 6808.5509 63.2220 -67904.5825 -509.0431 0.0000 0.0000 21874.8711 -27436.3498 309.1248 -49311.2209 -27267.7035 308.4900 290.3976 297.7647 310765.8165 30.9798 30.5466 PRESSURE: 46617500 -555.232 -342.094 44.0319 -342.094 1.83044 51.0616 44.0319 51.0616 -73.5251 GPRESSURE: 46617500 -589.784 -271.091 11.0518 -427.278 131.647 61.4141 -63.6286 -175.947 -84.9222 PRESSAVG: 46617500 -97.9588 -6.17906 -11.8807 -6.17906 72.102 9.79066 -11.8807 9.79066 -5.2452 GPRESSAVG: 46617500 -98.5573 -7.13905 -10.5551 -9.09285 71.8255 7.01185 -13.5603 10.8782 -3.54088 TIMING: 46617500 CPU: 48847.9, 0.00890762/step Wall: 48847.9, 0.00890762/step, 8.36945 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46617500 1946.5475 10309.3582 6862.2570 84.0158 -67964.8365 -471.7673 0.0000 0.0000 21853.2293 -27381.1960 308.8190 -49234.4253 -27212.1719 308.7285 -208.9755 -181.0199 310490.8373 -10.3673 -10.0909 PRESSURE: 46618000 238.241 89.3706 -146.999 89.3706 381.307 66.0083 -146.999 66.0083 -290.931 GPRESSURE: 46618000 200.396 -103.692 -28.7418 68.909 271.645 20.6138 -229.192 53.8151 -162.179 PRESSAVG: 46618000 -25.4377 58.5889 -83.6942 58.5889 43.6093 -43.2449 -83.6942 -43.2449 -16.8919 GPRESSAVG: 46618000 -22.8263 58.6383 -83.0516 57.2636 42.2793 -44.2235 -83.1627 -45.5501 -16.8486 TIMING: 46618000 CPU: 48852.3, 0.00887465/step Wall: 48852.3, 0.00887465/step, 8.33724 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46618000 1822.2374 10256.4627 6814.5946 89.8094 -67808.1794 -576.6890 0.0000 0.0000 21971.8982 -27429.8659 310.4960 -49401.7641 -27257.3789 309.9933 109.5388 103.2875 310745.9584 0.4265 0.8681 LDB: ============= START OF LOAD BALANCING ============== 48855.1 LDB: ============== END OF LOAD BALANCING =============== 48855.1 LDB: =============== DONE WITH MIGRATION ================ 48855.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48855.5 LDB: Largest compute 280 load 0.038417 is 12.8% of average load 0.301247 LDB: Average compute 0.011348 is 3.8% of average load 0.301247 LDB: TIME 48855.5 LOAD: AVG 0.301247 MAX 0.323533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48855.5 LOAD: AVG 0.301247 MAX 0.323533 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48855.5 LOAD: AVG 0.301247 MAX 0.317968 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48855.5 LDB: =============== DONE WITH MIGRATION ================ 48855.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46618500 -417.242 101.464 397.735 101.464 -0.507717 -145.073 397.735 -145.073 -291.648 GPRESSURE: 46618500 -529.066 -89.5676 241.103 250.82 -24.4597 -353.32 326.439 -53.624 -87.5746 PRESSAVG: 46618500 -12.2887 13.2224 -24.0279 13.2224 -3.49988 4.61836 -24.0279 4.61836 1.6257 GPRESSAVG: 46618500 -12.5951 13.214 -25.7483 13.9372 -3.1982 4.20918 -24.5874 2.68227 3.10061 TIMING: 46618500 CPU: 48856.7, 0.00888297/step Wall: 48856.7, 0.00888297/step, 8.34383 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46618500 1874.9609 10386.6680 6819.3611 87.7281 -67651.5160 -625.7874 0.0000 0.0000 21797.6744 -27310.9108 308.0339 -49108.5853 -27152.3515 308.8697 -236.4660 -213.7000 312125.0360 -4.7209 -4.2309 PRESSURE: 46619000 -330.805 42.8181 -279.412 42.8181 -336.759 94.6168 -279.412 94.6168 -121.327 GPRESSURE: 46619000 -244.679 113.163 -105.299 8.77709 -294.172 -13.1911 -106.891 232.113 -182.78 PRESSAVG: 46619000 29.1713 57.1777 37.7295 57.1777 -27.6134 -29.0312 37.7295 -29.0312 8.272 GPRESSAVG: 46619000 28.539 56.2364 39.6601 55.0388 -27.5271 -28.4841 40.7635 -28.4857 8.84898 TIMING: 46619000 CPU: 48861.2, 0.00885414/step Wall: 48861.2, 0.00885414/step, 8.31551 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46619000 1930.7740 10321.7791 6835.0192 100.5601 -67618.8606 -787.8733 0.0000 0.0000 22033.7984 -27184.8030 311.3707 -49218.6015 -27006.3339 309.5799 -262.9638 -240.5437 311317.1616 3.2766 3.2869 PRESSURE: 46619500 835.784 -57.9505 -113.187 -57.9505 146.314 63.1486 -113.187 63.1486 225.323 GPRESSURE: 46619500 867.013 13.8435 70.0064 24.348 3.18221 102.256 -303.799 212.412 402.695 PRESSAVG: 46619500 91.9108 0.66134 46.8663 0.66134 34.2972 10.4252 46.8663 10.4252 40.6228 GPRESSAVG: 46619500 94.4006 0.742734 45.0601 1.26439 33.1681 9.97088 48.5131 9.08123 41.4254 TIMING: 46619500 CPU: 48865.6, 0.00892201/step Wall: 48865.6, 0.00892201/step, 8.37801 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46619500 1891.0336 10268.1187 6861.4751 83.6270 -67700.3715 -546.7648 0.0000 0.0000 21990.6372 -27152.2447 310.7608 -49142.8818 -26988.0137 310.5569 402.4739 424.2968 311942.4299 55.6103 56.3314 LDB: ============= START OF LOAD BALANCING ============== 48869.4 LDB: ============== END OF LOAD BALANCING =============== 48869.4 LDB: =============== DONE WITH MIGRATION ================ 48869.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48869.7 LDB: Largest compute 280 load 0.039261 is 13.0% of average load 0.301270 LDB: Average compute 0.011337 is 3.8% of average load 0.301270 LDB: TIME 48869.7 LOAD: AVG 0.30127 MAX 0.321014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48869.7 LOAD: AVG 0.30127 MAX 0.321014 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48869.7 LOAD: AVG 0.30127 MAX 0.318056 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48869.7 LDB: =============== DONE WITH MIGRATION ================ 48869.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46620000 WRITING COORDINATES TO RESTART FILE AT STEP 46620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46620000 211.883 419.385 259.147 419.385 191.914 579.189 259.147 579.189 -159.918 GPRESSURE: 46620000 231.844 207.348 264.7 578.208 143.697 768.671 64.1492 472.93 -118.928 PRESSAVG: 46620000 12.087 38.1728 42.5501 38.1728 -45.0905 74.2547 42.5501 74.2547 -32.2106 GPRESSAVG: 46620000 10.6075 37.4076 43.0047 38.4384 -45.2383 74.3901 42.9019 75.922 -31.7225 TIMING: 46620000 CPU: 48870.1, 0.00896037/step Wall: 48870.1, 0.00896037/step, 8.41279 hours remaining, 3762.992188 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: 46620000 1905.1243 10196.9247 6828.7488 88.9812 -67585.8245 -526.3014 0.0000 0.0000 21910.8858 -27181.4612 309.6338 -49092.3470 -27004.8033 310.5862 81.2927 85.5377 312692.7868 -21.7380 -22.1178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46620000 PRESSURE: 46620500 -635.587 102.536 -9.9996 102.536 -445.284 115.909 -9.9996 115.909 -218.003 GPRESSURE: 46620500 -537.123 12.3121 121.774 110.998 -464.677 107.186 91.125 92.7592 -283.088 PRESSAVG: 46620500 -34.41 28.7834 -27.0155 28.7834 6.8511 9.56688 -27.0155 9.56688 -3.4172 GPRESSAVG: 46620500 -35.5516 28.4999 -26.6069 28.9609 6.20515 9.77861 -27.6038 9.00541 -5.62285 TIMING: 46620500 CPU: 48874.6, 0.00889133/step Wall: 48874.6, 0.00889133/step, 8.34674 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46620500 1886.5829 10268.0617 6817.8613 78.1150 -67604.1785 -751.6982 0.0000 0.0000 22095.0055 -27210.2502 312.2357 -49305.2557 -27045.6771 310.1033 -432.9579 -428.2960 312089.2002 -10.3254 -11.6564 PRESSURE: 46621000 -943.288 77.3485 124.45 77.3485 329.698 151.42 124.45 151.42 -453.396 GPRESSURE: 46621000 -833.271 1.32418 256.981 -35.3643 383.755 238.855 80.0039 -200.544 -534.619 PRESSAVG: 46621000 15.301 8.38483 36.7006 8.38483 25.1729 74.273 36.7006 74.273 25.4773 GPRESSAVG: 46621000 14.1639 8.65112 35.4906 6.94893 26.7287 76.5891 35.5245 75.6837 26.8793 TIMING: 46621000 CPU: 48879, 0.00888822/step Wall: 48879, 0.00888822/step, 8.34258 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46621000 1914.3691 10230.7676 6868.0015 69.6873 -67829.9928 -407.2913 0.0000 0.0000 21805.9618 -27348.4969 308.1511 -49154.4587 -27185.2295 310.5550 -355.6621 -328.0450 311714.8976 21.9837 22.5906 LDB: ============= START OF LOAD BALANCING ============== 48883.6 LDB: ============== END OF LOAD BALANCING =============== 48883.6 LDB: =============== DONE WITH MIGRATION ================ 48883.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48884 LDB: Largest compute 280 load 0.041805 is 13.9% of average load 0.300949 LDB: Average compute 0.011342 is 3.8% of average load 0.300949 LDB: TIME 48884 LOAD: AVG 0.300949 MAX 0.332681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48884 LOAD: AVG 0.300949 MAX 0.332681 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48884 LOAD: AVG 0.300949 MAX 0.31763 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48884 LDB: =============== DONE WITH MIGRATION ================ 48884 Info: useSync: 1 useProxySync: 0 PRESSURE: 46621500 218.254 -129.483 116.737 -129.483 -51.2255 401.662 116.737 401.662 604.888 GPRESSURE: 46621500 266.067 -240.652 -102.758 -44.614 -35.8128 354.368 -91.5332 296.406 581.914 PRESSAVG: 46621500 -14.2154 -28.4287 -3.18555 -28.4287 10.1553 1.76439 -3.18555 1.76439 9.32685 GPRESSAVG: 46621500 -15.3765 -27.0773 -3.91819 -26.9906 8.35527 2.558 -2.95962 0.52753 8.72366 TIMING: 46621500 CPU: 48883.5, 0.0089602/step Wall: 48883.5, 0.0089602/step, 8.4089 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46621500 1845.4660 10346.4520 6874.4591 94.0716 -67804.3982 -494.3515 0.0000 0.0000 21826.8970 -27311.4040 308.4469 -49138.3011 -27140.9307 308.8558 257.3052 270.7225 312353.9870 1.7556 0.5675 PRESSURE: 46622000 100.892 70.871 -43.051 70.871 352.01 -157.552 -43.051 -157.552 90.1868 GPRESSURE: 46622000 -91.9488 12.2679 -207.967 -25.9732 478.543 -95.4495 -49.5408 -86.6672 108.173 PRESSAVG: 46622000 9.98158 -13.7084 1.44658 -13.7084 -46.3048 -46.428 1.44658 -46.428 -4.70642 GPRESSAVG: 46622000 10.8819 -12.7852 1.92774 -14.3426 -47.6313 -47.0908 1.26562 -45.8736 -4.97447 TIMING: 46622000 CPU: 48887.9, 0.00886262/step Wall: 48887.9, 0.00886262/step, 8.31609 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46622000 1842.8124 10300.0129 6865.5307 75.4778 -67868.3370 -565.8117 0.0000 0.0000 22005.7843 -27344.5306 310.9748 -49350.3149 -27170.8148 308.9763 181.0295 164.9222 310535.2335 -13.6765 -13.9080 PRESSURE: 46622500 436.544 256.15 -360.678 256.15 -347.773 -108.629 -360.678 -108.629 237.693 GPRESSURE: 46622500 457.097 188.764 -434.808 386.928 -223.737 40.8812 -402.206 -93.8503 202.118 PRESSAVG: 46622500 30.4115 44.3166 -26.8423 44.3166 -49.4567 0.779499 -26.8423 0.779499 1.91117 GPRESSAVG: 46622500 29.2102 42.5161 -27.7397 45.118 -49.0205 2.37291 -25.772 -1.8921 3.2967 TIMING: 46622500 CPU: 48892.3, 0.00888243/step Wall: 48892.3, 0.00888243/step, 8.33345 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46622500 1878.1646 10310.6523 6850.3969 83.0868 -67749.3827 -592.3395 0.0000 0.0000 22097.9824 -27121.4391 312.2777 -49219.4216 -26942.2217 309.5929 108.8216 145.1594 311451.0660 -5.7114 -5.5045 LDB: ============= START OF LOAD BALANCING ============== 48897.8 LDB: ============== END OF LOAD BALANCING =============== 48897.8 LDB: =============== DONE WITH MIGRATION ================ 48897.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48898.2 LDB: Largest compute 280 load 0.039536 is 13.2% of average load 0.299656 LDB: Average compute 0.011288 is 3.8% of average load 0.299656 LDB: TIME 48898.2 LOAD: AVG 0.299656 MAX 0.324608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48898.2 LOAD: AVG 0.299656 MAX 0.324608 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48898.2 LOAD: AVG 0.299656 MAX 0.317171 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48898.2 LDB: =============== DONE WITH MIGRATION ================ 48898.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46623000 -168.076 -39.5177 111.052 -39.5177 -363.562 173.108 111.052 173.108 290.253 GPRESSURE: 46623000 -137.325 -168.598 225.548 -51.554 -239.92 243.57 127.082 -60.7539 178.847 PRESSAVG: 46623000 -41.9563 24.5223 -3.56878 24.5223 -5.25436 51.07 -3.56878 51.07 -18.3916 GPRESSAVG: 46623000 -41.0004 25.7203 -3.62496 25.7455 -5.41905 50.2081 -4.5689 50.4746 -18.5409 TIMING: 46623000 CPU: 48896.8, 0.0089161/step Wall: 48896.8, 0.00891609/step, 8.36379 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46623000 1827.2915 10281.0925 6891.6713 88.4086 -67597.1557 -729.9108 0.0000 0.0000 21953.7248 -27284.8778 310.2392 -49238.6026 -27110.7887 311.1179 -80.4615 -66.1329 312317.8495 -21.8674 -21.6534 PRESSURE: 46623500 -73.8912 -253.062 -523.656 -253.062 24.5526 166.247 -523.656 166.247 406.3 GPRESSURE: 46623500 -24.5849 -123.336 -468.511 -44.6505 -28.2781 181.813 -440.076 269.036 430.354 PRESSAVG: 46623500 -2.43117 20.8543 -65.9812 20.8543 64.3119 -0.266187 -65.9812 -0.266187 16.2961 GPRESSAVG: 46623500 -2.70024 20.3877 -67.2888 21.3667 64.3394 0.484669 -64.8831 -0.844836 15.7074 TIMING: 46623500 CPU: 48901.2, 0.00886898/step Wall: 48901.2, 0.00886898/step, 8.31837 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46623500 1865.7362 10531.0002 6830.9323 84.6827 -67809.7308 -426.5232 0.0000 0.0000 21730.0127 -27193.8899 307.0778 -48923.9026 -27035.6953 310.3278 118.9871 125.8302 311747.1153 26.0589 25.7822 PRESSURE: 46624000 159.205 585.326 302.051 585.326 -585.807 333.418 302.051 333.418 -266.4 GPRESSURE: 46624000 132.738 372.111 222.238 359.478 -570.329 212.419 194.773 349.227 -249.615 PRESSAVG: 46624000 16.8558 10.0387 24.1646 10.0387 37.7741 14.4024 24.1646 14.4024 3.51878 GPRESSAVG: 46624000 16.1465 9.04082 24.9383 6.53853 37.0297 13.2095 22.7076 14.0785 3.62307 TIMING: 46624000 CPU: 48905.7, 0.00886544/step Wall: 48905.7, 0.00886545/step, 8.31382 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46624000 1889.3800 10429.4031 6860.8357 76.6005 -67807.5237 -643.3543 0.0000 0.0000 21870.5493 -27324.1093 309.0638 -49194.6587 -27146.2549 309.6755 -231.0008 -229.0683 311359.8730 19.3829 18.9331 PRESSURE: 46624500 19.2027 99.666 174.419 99.666 -449.584 -319.354 174.419 -319.354 -145.292 GPRESSURE: 46624500 -85.7804 -22.525 221.57 242.723 -205.202 -265.234 68.1858 -51.0119 -180.249 PRESSAVG: 46624500 -6.88478 16.5341 109.767 16.5341 20.107 12.0091 109.767 12.0091 -3.29191 GPRESSAVG: 46624500 -8.17469 17.6338 108.457 16.7195 21.2938 11.0908 108.577 12.0117 -4.64612 TIMING: 46624500 CPU: 48910.1, 0.00882243/step Wall: 48910.1, 0.00882243/step, 8.27226 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46624500 1902.1501 10189.2820 6874.0138 81.9093 -67940.9497 -503.9711 0.0000 0.0000 21946.9561 -27450.6095 310.1435 -49397.5656 -27276.4568 309.7709 -191.8910 -157.0771 312920.6932 3.3101 2.8243 LDB: ============= START OF LOAD BALANCING ============== 48912 LDB: ============== END OF LOAD BALANCING =============== 48912 LDB: =============== DONE WITH MIGRATION ================ 48912 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48912.4 LDB: Largest compute 2556 load 0.039507 is 13.1% of average load 0.301289 LDB: Average compute 0.011336 is 3.8% of average load 0.301289 LDB: TIME 48912.4 LOAD: AVG 0.301289 MAX 0.333985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48912.4 LOAD: AVG 0.301289 MAX 0.333985 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48912.4 LOAD: AVG 0.301289 MAX 0.316828 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48912.4 LDB: =============== DONE WITH MIGRATION ================ 48912.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46625000 WRITING COORDINATES TO RESTART FILE AT STEP 46625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46625000 -424.793 173.308 220.998 173.308 88.4205 -172.481 220.998 -172.481 -81.4075 GPRESSURE: 46625000 -251.965 144.45 183.424 -62.3512 -9.51993 -231.333 326.675 18.8494 -160.628 PRESSAVG: 46625000 -58.8546 11.7785 52.4037 11.7785 59.042 -22.3403 52.4037 -22.3403 -14.8621 GPRESSAVG: 46625000 -56.6602 12.8795 53.1687 13.28 57.4261 -22.8941 51.4955 -20.6769 -15.9699 TIMING: 46625000 CPU: 48914.6, 0.00894282/step Wall: 48914.6, 0.00894282/step, 8.3839 hours remaining, 3762.992188 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: 46625000 1866.8047 10398.2674 6822.6367 88.2312 -67734.0632 -580.7652 0.0000 0.0000 21877.6174 -27261.2710 309.1637 -49138.8885 -27106.2692 309.0596 -139.2601 -140.7045 311250.3804 -4.8916 -5.0680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46625000 PRESSURE: 46625500 -21.8136 -42.9332 -150.938 -42.9332 369.551 263.824 -150.938 263.824 13.6813 GPRESSURE: 46625500 94.1265 -10.6886 -153.165 -119.766 339.969 370.005 65.7395 195.316 7.18367 PRESSAVG: 46625500 -87.5219 12.2367 4.65159 12.2367 62.5304 -60.5836 4.65159 -60.5836 7.16001 GPRESSAVG: 46625500 -88.6983 13.6207 6.46166 9.77183 65.0537 -60.0415 5.48668 -60.2634 6.92428 TIMING: 46625500 CPU: 48919, 0.00886742/step Wall: 48919, 0.00886742/step, 8.31198 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46625500 1884.7574 10352.4985 6854.8367 75.4126 -67792.1576 -575.4320 0.0000 0.0000 21928.1798 -27271.9046 309.8782 -49200.0844 -27102.7580 309.3080 120.4728 147.0929 310823.8726 -5.9438 -5.5734 PRESSURE: 46626000 164.835 -118.508 210.956 -118.508 262.661 381.778 210.956 381.778 22.9064 GPRESSURE: 46626000 198.453 -70.9153 59.0874 -40.0965 191.439 284.738 301.387 234.174 109.181 PRESSAVG: 46626000 -60.1415 22.4668 -23.8722 22.4668 104.746 21.8587 -23.8722 21.8587 -40.9334 GPRESSAVG: 46626000 -60.719 20.8763 -25.8511 25.3755 103.918 19.6139 -23.6164 21.5091 -39.1812 TIMING: 46626000 CPU: 48923.4, 0.00882687/step Wall: 48923.4, 0.00882687/step, 8.27274 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46626000 1860.0878 10249.7783 6819.9444 84.2791 -67924.6259 -269.2967 0.0000 0.0000 21883.3719 -27296.4612 309.2450 -49179.8331 -27122.6349 310.1475 150.1343 166.3576 312146.7919 1.2237 1.3391 LDB: ============= START OF LOAD BALANCING ============== 48926.2 LDB: ============== END OF LOAD BALANCING =============== 48926.2 LDB: =============== DONE WITH MIGRATION ================ 48926.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48926.6 LDB: Largest compute 280 load 0.040154 is 13.4% of average load 0.300332 LDB: Average compute 0.011319 is 3.8% of average load 0.300332 LDB: TIME 48926.6 LOAD: AVG 0.300332 MAX 0.321421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48926.6 LOAD: AVG 0.300332 MAX 0.321421 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48926.6 LOAD: AVG 0.300332 MAX 0.318226 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48926.6 LDB: =============== DONE WITH MIGRATION ================ 48926.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46626500 -318.09 222.185 -80.3761 222.185 -51.0437 322.838 -80.3761 322.838 240.835 GPRESSURE: 46626500 -183.962 197.521 -73.8603 171.678 -41.3894 447.658 -120.732 179.389 229.468 PRESSAVG: 46626500 -26.4495 35.7209 -22.0092 35.7209 12.4135 42.651 -22.0092 42.651 14.7963 GPRESSAVG: 46626500 -25.3535 35.6252 -21.3647 33.9604 12.1734 42.6116 -22.8185 41.7097 14.5753 TIMING: 46626500 CPU: 48927.9, 0.00894383/step Wall: 48927.9, 0.00894383/step, 8.38112 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46626500 1873.9313 10442.1098 6898.7646 80.9101 -67810.2676 -620.3283 0.0000 0.0000 21969.3680 -27165.5121 310.4602 -49134.8801 -27000.1814 310.7401 -42.7662 1.3722 309639.7514 0.2534 0.4651 PRESSURE: 46627000 365.559 -131.178 -147.912 -131.178 524.892 53.1956 -147.912 53.1956 442.283 GPRESSURE: 46627000 137.239 -168.748 -134.615 -177.683 620.967 110.865 -236.792 -209.167 593.173 PRESSAVG: 46627000 -0.628174 4.56781 -59.0158 4.56781 10.5481 -28.0408 -59.0158 -28.0408 7.23631 GPRESSAVG: 46627000 0.210082 2.67685 -61.254 4.90706 9.50371 -28.029 -59.1225 -28.3154 6.95387 TIMING: 46627000 CPU: 48932.3, 0.00893212/step Wall: 48932.3, 0.00893212/step, 8.3689 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46627000 1845.9998 10188.2506 6838.7779 88.4793 -67622.1796 -594.8304 0.0000 0.0000 22011.0084 -27244.4939 311.0487 -49255.5023 -27082.3912 310.0918 444.2447 450.4599 311131.9402 5.7187 5.5559 PRESSURE: 46627500 -183.843 125.143 2.47121 125.143 101.744 22.2781 2.47121 22.2781 148.643 GPRESSURE: 46627500 -266.419 67.4683 257.279 28.0291 202.498 22.4095 -7.55663 -294.504 177.458 PRESSAVG: 46627500 -26.243 -7.33664 -50.1834 -7.33664 -11.3607 -0.565625 -50.1834 -0.565625 20.2805 GPRESSAVG: 46627500 -24.9654 -8.46554 -49.0869 -5.93278 -9.72308 0.408615 -50.0267 -0.229578 20.1453 TIMING: 46627500 CPU: 48936.9, 0.00906072/step Wall: 48936.9, 0.00906072/step, 8.48813 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46627500 1848.2062 10206.2924 6846.6108 74.5679 -67570.5300 -700.7728 0.0000 0.0000 21797.9417 -27497.6836 308.0377 -49295.6254 -27324.5797 309.4201 22.1816 37.8457 310475.8589 -5.7744 -4.8477 LDB: ============= START OF LOAD BALANCING ============== 48940.6 LDB: ============== END OF LOAD BALANCING =============== 48940.6 LDB: =============== DONE WITH MIGRATION ================ 48940.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48941 LDB: Largest compute 280 load 0.042191 is 14.0% of average load 0.301475 LDB: Average compute 0.011356 is 3.8% of average load 0.301475 LDB: TIME 48941 LOAD: AVG 0.301475 MAX 0.324114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48941 LOAD: AVG 0.301475 MAX 0.324114 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48941 LOAD: AVG 0.301475 MAX 0.319248 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48941 LDB: =============== DONE WITH MIGRATION ================ 48941 Info: useSync: 1 useProxySync: 0 PRESSURE: 46628000 -469.587 -72.5088 110.999 -72.5088 -344.303 175.751 110.999 175.751 -923.547 GPRESSURE: 46628000 -354.026 -32.657 107.909 -195.913 -418.664 428.675 34.9026 -19.0267 -954.257 PRESSAVG: 46628000 -7.82351 7.9489 -22.7545 7.9489 41.8938 -22.1122 -22.7545 -22.1122 -22.6156 GPRESSAVG: 46628000 -7.10377 10.1489 -22.2257 5.99034 40.8045 -22.7539 -20.9644 -20.4484 -22.9868 TIMING: 46628000 CPU: 48941.4, 0.00897963/step Wall: 48941.4, 0.00897963/step, 8.41092 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46628000 1933.6424 10208.3194 6887.9565 82.8637 -67738.5308 -635.0177 0.0000 0.0000 21871.4527 -27389.3139 309.0765 -49260.7665 -27215.7278 309.4229 -579.1460 -575.6489 310594.3775 3.8182 3.5713 PRESSURE: 46628500 964.375 195.265 -188.352 195.265 683.221 425.176 -188.352 425.176 951.045 GPRESSURE: 46628500 963.929 150.311 -121.916 168.194 571.31 406.223 -158.674 379.936 1029.48 PRESSAVG: 46628500 -18.0195 30.1113 -45.4375 30.1113 -30.779 -27.6475 -45.4375 -27.6475 -17.0908 GPRESSAVG: 46628500 -18.0843 28.664 -43.3949 27.5925 -32.8347 -24.9696 -48.039 -28.2171 -18.0837 TIMING: 46628500 CPU: 48945.8, 0.00890773/step Wall: 48945.8, 0.00890773/step, 8.34234 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46628500 1792.7391 10214.0301 6830.3918 91.8167 -67882.3272 -414.0173 0.0000 0.0000 22111.3146 -27256.0521 312.4662 -49367.3667 -27078.8403 310.3440 866.2138 854.9074 309932.4735 -21.9631 -23.0009 PRESSURE: 46629000 607.41 217.3 336.667 217.3 200.028 -253.263 336.667 -253.263 73.9877 GPRESSURE: 46629000 738.982 235.363 350.534 88.9729 222.932 -371.835 313.569 -319.409 -30.1934 PRESSAVG: 46629000 0.410811 -19.4718 -20.1233 -19.4718 -14.988 -39.1163 -20.1233 -39.1163 -0.649151 GPRESSAVG: 46629000 0.731047 -19.3568 -20.3661 -19.097 -15.4779 -38.3561 -17.2114 -40.1374 0.196999 TIMING: 46629000 CPU: 48950.3, 0.00894105/step Wall: 48950.3, 0.00894105/step, 8.3723 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46629000 1882.7605 10291.4252 6794.3064 79.8721 -67637.6705 -590.8148 0.0000 0.0000 21907.8977 -27272.2234 309.5916 -49180.1211 -27090.9028 310.4528 293.8086 310.5735 311504.2571 -5.0754 -4.8500 LDB: ============= START OF LOAD BALANCING ============== 48954.9 LDB: ============== END OF LOAD BALANCING =============== 48954.9 LDB: =============== DONE WITH MIGRATION ================ 48954.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48955.3 LDB: Largest compute 280 load 0.040433 is 13.4% of average load 0.301319 LDB: Average compute 0.011353 is 3.8% of average load 0.301319 LDB: TIME 48955.3 LOAD: AVG 0.301319 MAX 0.329419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48955.3 LOAD: AVG 0.301319 MAX 0.329419 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48955.3 LOAD: AVG 0.301319 MAX 0.319101 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48955.3 LDB: =============== DONE WITH MIGRATION ================ 48955.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46629500 -60.8518 59.6483 167.189 59.6483 359.42 467.941 167.189 467.941 632.25 GPRESSURE: 46629500 -55.062 66.5332 290.211 -57.3185 422.296 319.339 286.25 469.867 669.973 PRESSAVG: 46629500 -15.8213 -5.34614 -10.332 -5.34614 6.46558 0.0348923 -10.332 0.0348924 -17.9678 GPRESSAVG: 46629500 -17.695 -5.77169 -10.7631 -4.55087 5.86905 1.6057 -10.3631 -0.952977 -17.9727 TIMING: 46629500 CPU: 48954.8, 0.00895395/step Wall: 48954.8, 0.00895395/step, 8.38314 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46629500 1851.6809 10220.0345 6876.5300 79.2769 -67781.4951 -548.0774 0.0000 0.0000 22088.7670 -27213.2831 312.1475 -49302.0501 -27045.1649 310.3871 310.2727 345.7356 310097.2763 -9.1078 -9.9329 WRITING COORDINATES TO DCD FILE AT STEP 46630000 WRITING COORDINATES TO RESTART FILE AT STEP 46630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46630000 -275.68 358.126 60.2688 358.126 279.251 -243.745 60.2688 -243.745 150.116 GPRESSURE: 46630000 -468.328 526.22 -184.602 124.903 549.293 -190.939 216.203 -137.297 174.67 PRESSAVG: 46630000 -5.03703 -5.20869 -6.42303 -5.20869 -5.30676 -50.182 -6.42303 -50.182 26.392 GPRESSAVG: 46630000 -7.37414 -3.79874 -4.61472 -6.43315 -5.63145 -50.1848 -10.317 -48.8357 25.9755 TIMING: 46630000 CPU: 48959.3, 0.00897768/step Wall: 48959.3, 0.00897768/step, 8.40411 hours remaining, 3762.992188 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: 46630000 1836.6682 10466.2774 6926.2912 74.6662 -67918.0423 -534.4864 0.0000 0.0000 22049.4003 -27099.2253 311.5912 -49148.6256 -26924.3923 310.3719 51.2287 85.2116 309964.9884 5.3494 4.3233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46630000 PRESSURE: 46630500 -364.492 -282.643 261.668 -282.643 334.704 -203.907 261.668 -203.907 545.58 GPRESSURE: 46630500 -341.754 -203.869 103.902 -270.169 346.078 -270.164 25.2704 -155.858 536.759 PRESSAVG: 46630500 -35.4409 19.9895 10.1181 19.9895 14.954 -55.102 10.1181 -55.102 15.9794 GPRESSAVG: 46630500 -35.4782 20.7877 9.38694 20.3381 14.4322 -53.628 11.7399 -57.1249 16.966 TIMING: 46630500 CPU: 48963.7, 0.00897556/step Wall: 48963.7, 0.00897556/step, 8.40088 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46630500 1836.3065 10371.6328 6821.2928 80.5328 -67839.6389 -614.5478 0.0000 0.0000 22045.1803 -27299.2415 311.5316 -49344.4217 -27121.1680 310.5261 171.9307 180.3609 310185.9322 -1.5025 -1.3600 LDB: ============= START OF LOAD BALANCING ============== 48969.3 LDB: ============== END OF LOAD BALANCING =============== 48969.3 LDB: =============== DONE WITH MIGRATION ================ 48969.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48969.7 LDB: Largest compute 280 load 0.040235 is 13.4% of average load 0.301271 LDB: Average compute 0.011361 is 3.8% of average load 0.301271 LDB: TIME 48969.7 LOAD: AVG 0.301271 MAX 0.32839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48969.7 LOAD: AVG 0.301271 MAX 0.32839 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48969.7 LOAD: AVG 0.301271 MAX 0.319099 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48969.7 LDB: =============== DONE WITH MIGRATION ================ 48969.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46631000 91.3365 -20.8059 -31.2913 -20.8059 -55.3726 13.7534 -31.2913 13.7534 944.828 GPRESSURE: 46631000 348.121 -2.62618 132.717 -11.5677 9.86221 2.30567 -154.307 139.027 733.989 PRESSAVG: 46631000 -39.4835 23.4992 16.313 23.4992 39.4825 -20.1344 16.313 -20.1344 -6.4272 GPRESSAVG: 46631000 -38.7082 21.9888 15.9692 24.3416 38.9807 -21.7182 16.5121 -20.6509 -6.91651 TIMING: 46631000 CPU: 48968.3, 0.00903772/step Wall: 48968.3, 0.00903772/step, 8.4578 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46631000 1850.0317 10327.5197 6860.2117 94.0867 -67922.1028 -566.3451 0.0000 0.0000 21770.9415 -27585.6567 307.6562 -49356.5981 -27413.8271 308.0943 326.9306 363.9906 309938.4412 -2.1427 -2.2147 PRESSURE: 46631500 -429.754 -26.8971 -112.288 -26.8971 -538.211 -50.6524 -112.288 -50.6524 64.8925 GPRESSURE: 46631500 -446.382 -115.996 -70.0203 -23.2583 -568.815 8.02407 -6.31102 -6.50263 154.524 PRESSAVG: 46631500 -27.802 -29.5083 -31.1194 -29.5083 37.4176 60.9782 -31.1194 60.9782 -4.87171 GPRESSAVG: 46631500 -26.8073 -27.9878 -29.5218 -28.2847 37.4892 61.5367 -30.568 59.4993 -3.56488 TIMING: 46631500 CPU: 48972.7, 0.00892538/step Wall: 48972.7, 0.00892538/step, 8.35143 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46631500 1875.0721 10373.0388 6842.6465 76.7992 -67849.4968 -680.6554 0.0000 0.0000 21739.0458 -27623.5499 307.2054 -49362.5957 -27456.2705 307.6734 -301.0241 -286.8909 310212.3496 1.5813 2.3723 PRESSURE: 46632000 -644.524 222.931 304.528 222.931 -250.598 -696.495 304.528 -696.495 445.18 GPRESSURE: 46632000 -517.136 90.1374 227.278 256.507 -237.419 -562.356 326.24 -500.409 397.349 PRESSAVG: 46632000 -51.2494 -4.62678 27.4052 -4.62678 54.0509 -26.5568 27.4052 -26.5568 18.1905 GPRESSAVG: 46632000 -53.2122 -5.83179 25.1878 -3.12824 52.861 -26.3964 27.14 -27.752 18.3265 TIMING: 46632000 CPU: 48977.2, 0.00897966/step Wall: 48977.2, 0.00897966/step, 8.40097 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46632000 1856.9353 10383.1743 6842.5467 88.3986 -67733.2421 -719.5587 0.0000 0.0000 21872.4774 -27409.2684 309.0910 -49281.7458 -27237.3396 308.7173 -149.9808 -119.0688 311098.8038 6.9973 5.9918 PRESSURE: 46632500 -122.581 -8.94562 234.641 -8.94562 204.928 430.574 234.641 430.574 189.152 GPRESSURE: 46632500 62.6774 -86.8338 80.7853 113.07 89.1466 448.733 149.255 445.239 80.0059 PRESSAVG: 46632500 -8.89463 -20.964 26.2064 -20.964 82.3519 53.5788 26.2064 53.5788 33.0782 GPRESSAVG: 46632500 -6.84241 -22.0469 27.0076 -21.167 79.6521 52.8026 25.2217 51.1136 33.8597 TIMING: 46632500 CPU: 48981.7, 0.0089628/step Wall: 48981.7, 0.0089628/step, 8.38396 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46632500 1889.4763 10451.7004 6858.2989 81.9000 -67749.5919 -616.6435 0.0000 0.0000 21848.7716 -27236.0881 308.7560 -49084.8598 -27069.7076 310.2658 90.4998 77.2766 311115.4822 35.5118 35.5565 LDB: ============= START OF LOAD BALANCING ============== 48983.6 LDB: ============== END OF LOAD BALANCING =============== 48983.6 LDB: =============== DONE WITH MIGRATION ================ 48983.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48984 LDB: Largest compute 280 load 0.038258 is 12.8% of average load 0.300010 LDB: Average compute 0.011333 is 3.8% of average load 0.300010 LDB: TIME 48984 LOAD: AVG 0.30001 MAX 0.321592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48984 LOAD: AVG 0.30001 MAX 0.321592 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48984 LOAD: AVG 0.30001 MAX 0.317765 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48984 LDB: =============== DONE WITH MIGRATION ================ 48984 Info: useSync: 1 useProxySync: 0 PRESSURE: 46633000 -418.747 236.401 -186.054 236.401 -860.397 -46.02 -186.054 -46.02 84.7496 GPRESSURE: 46633000 -353.729 265.139 -321.181 176.337 -719.935 142.159 -110.078 50.4024 -109.496 PRESSAVG: 46633000 11.2305 -13.885 -39.6558 -13.885 -20.9308 35.3177 -39.6558 35.3177 -9.93598 GPRESSAVG: 46633000 11.0489 -12.5621 -40.3986 -14.875 -20.0414 36.3127 -42.0096 34.8034 -11.6007 TIMING: 46633000 CPU: 48986.2, 0.00897114/step Wall: 48986.2, 0.00897114/step, 8.3905 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46633000 1900.2322 10421.8872 6897.9047 77.8400 -68060.7991 -402.1425 0.0000 0.0000 21990.0976 -27174.9800 310.7532 -49165.0775 -27001.8613 310.1505 -398.1313 -394.3867 312173.5495 -6.5454 -6.8644 PRESSURE: 46633500 380.414 -77.2821 -86.1404 -77.2821 -360.164 217.944 -86.1404 217.944 -407.83 GPRESSURE: 46633500 361.809 -210.159 -94.4606 -135.326 -276.839 41.3538 -15.078 238.348 -431.945 PRESSAVG: 46633500 -8.44707 -10.3185 2.26638 -10.3185 -9.34359 49.3553 2.26638 49.3553 -26.6792 GPRESSAVG: 46633500 -6.07105 -11.7385 2.99707 -9.07914 -10.4723 48.088 5.33068 48.4791 -26.0748 TIMING: 46633500 CPU: 48990.6, 0.00890252/step Wall: 48990.6, 0.00890251/step, 8.32509 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46633500 1868.0451 10439.6526 6867.5630 81.4530 -67777.8581 -561.3312 0.0000 0.0000 21929.6079 -27152.8677 309.8984 -49082.4755 -26979.7475 310.8556 -129.1933 -115.6584 311344.3650 -14.8233 -14.2061 PRESSURE: 46634000 -679.043 -625.674 -62.4927 -625.674 -236.403 -41.5387 -62.4927 -41.5387 -229.211 GPRESSURE: 46634000 -716.154 -568.44 -116.862 -476.501 -251.944 -138.67 -116.486 78.2141 -169.143 PRESSAVG: 46634000 44.8484 -26.8085 29.5577 -26.8085 -58.8603 -2.7158 29.5577 -2.7158 -1.28494 GPRESSAVG: 46634000 44.3413 -23.1523 29.6864 -28.9247 -58.6911 -2.44073 28.9923 -1.6445 -2.95515 TIMING: 46634000 CPU: 48995.1, 0.00891893/step Wall: 48995.1, 0.00891893/step, 8.3392 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46634000 1891.5604 10292.5285 6879.5163 79.5088 -67676.0649 -760.2008 0.0000 0.0000 21897.2758 -27395.8760 309.4415 -49293.1517 -27216.2217 309.8611 -381.5523 -379.0801 312384.1448 -5.0990 -5.7683 LDB: ============= START OF LOAD BALANCING ============== 48997.9 LDB: ============== END OF LOAD BALANCING =============== 48997.9 LDB: =============== DONE WITH MIGRATION ================ 48997.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 48998.3 LDB: Largest compute 2556 load 0.040169 is 13.3% of average load 0.301376 LDB: Average compute 0.011344 is 3.8% of average load 0.301376 LDB: TIME 48998.3 LOAD: AVG 0.301376 MAX 0.325237 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 48998.3 LOAD: AVG 0.301376 MAX 0.325237 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 48998.3 LOAD: AVG 0.301376 MAX 0.319424 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 48998.3 LDB: =============== DONE WITH MIGRATION ================ 48998.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46634500 -657.621 -30.8753 425.978 -30.8753 -640.561 258.34 425.978 258.34 -193.202 GPRESSURE: 46634500 -671.722 -1.4011 451.454 64.8112 -566.794 82.777 332.045 96.6605 -244.723 PRESSAVG: 46634500 13.0188 -29.5191 -16.7014 -29.5191 -13.2416 -2.4141 -16.7014 -2.4141 -4.57349 GPRESSAVG: 46634500 9.95379 -29.5897 -17.6365 -28.2462 -14.6444 -2.89599 -17.1491 -3.27686 -3.19886 TIMING: 46634500 CPU: 48999.6, 0.00894666/step Wall: 48999.6, 0.00894666/step, 8.36388 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46634500 1826.1505 10370.5315 6887.7553 84.5197 -67869.1539 -570.0492 0.0000 0.0000 22001.5528 -27268.6934 310.9151 -49270.2462 -27094.1632 309.9529 -497.1283 -494.4128 311807.3561 -1.5988 -2.6298 WRITING COORDINATES TO DCD FILE AT STEP 46635000 WRITING COORDINATES TO RESTART FILE AT STEP 46635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46635000 360.884 -62.347 -94.5356 -62.347 36.1666 10.5875 -94.5356 10.5875 -0.0111004 GPRESSURE: 46635000 173.897 -182.818 -131.38 -197.108 194.878 32.8147 -209.148 14.361 58.9639 PRESSAVG: 46635000 -68.2069 -73.264 9.88641 -73.264 21.9154 14.5885 9.88641 14.5885 3.39825 GPRESSAVG: 46635000 -69.111 -74.0857 9.03988 -75.5947 21.6549 13.2061 6.69379 14.9468 3.79022 TIMING: 46635000 CPU: 49004.1, 0.00911366/step Wall: 49004.1, 0.00911366/step, 8.51874 hours remaining, 3762.992188 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: 46635000 1842.1941 10102.4455 6830.9641 72.0976 -67626.9018 -595.2541 0.0000 0.0000 21998.9747 -27375.4798 310.8786 -49374.4545 -27200.4546 309.1294 132.3464 142.5799 310301.2114 -14.2978 -14.5553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46635000 PRESSURE: 46635500 -366.326 278.307 -99.4721 278.307 465.133 -321.871 -99.4721 -321.871 -23.9648 GPRESSURE: 46635500 -252.537 81.204 -142.728 218.942 371.645 -306.938 -97.1594 -209.616 94.9531 PRESSAVG: 46635500 -32.7828 -3.18809 3.42378 -3.18809 21.7806 -25.9019 3.42378 -25.9019 10.933 GPRESSAVG: 46635500 -32.2457 -3.30665 3.81312 -4.91812 23.2703 -25.6847 3.72747 -28.6434 10.3147 TIMING: 46635500 CPU: 49008.6, 0.00900991/step Wall: 49008.6, 0.00900991/step, 8.42051 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46635500 1842.6272 10390.2124 6782.6503 88.3025 -67770.1501 -635.3611 0.0000 0.0000 21911.3705 -27390.3482 309.6406 -49301.7187 -27211.9920 308.7586 24.9476 71.3536 311083.3360 -0.0231 0.4464 LDB: ============= START OF LOAD BALANCING ============== 49012.4 LDB: ============== END OF LOAD BALANCING =============== 49012.4 LDB: =============== DONE WITH MIGRATION ================ 49012.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49012.7 LDB: Largest compute 280 load 0.037899 is 12.6% of average load 0.299642 LDB: Average compute 0.011336 is 3.8% of average load 0.299642 LDB: TIME 49012.7 LOAD: AVG 0.299642 MAX 0.325859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49012.7 LOAD: AVG 0.299642 MAX 0.325859 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49012.7 LOAD: AVG 0.299642 MAX 0.317105 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49012.7 LDB: =============== DONE WITH MIGRATION ================ 49012.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46636000 168.745 -49.6537 112.192 -49.6537 -226.784 -95.3592 112.192 -95.3592 336.396 GPRESSURE: 46636000 213.133 -56.4519 45.9979 -59.0846 -341.092 -196.807 75.2901 -120.876 484.754 PRESSAVG: 46636000 -17.1355 22.6379 32.0147 22.6379 14.4805 14.4487 32.0147 14.4487 21.3825 GPRESSAVG: 46636000 -16.6195 22.4972 30.7284 23.6719 15.3022 12.9772 34.565 14.4934 21.1299 TIMING: 46636000 CPU: 49013.1, 0.009017/step Wall: 49013.1, 0.009017/step, 8.42589 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46636000 1837.5602 10209.1349 6822.9138 92.2039 -67566.3922 -727.2032 0.0000 0.0000 21987.4999 -27344.2828 310.7165 -49331.7827 -27166.0080 310.1027 92.7856 118.9315 311039.8714 6.2425 6.6042 PRESSURE: 46636500 -818.605 -83.0912 -299.421 -83.0912 -129.392 -170.601 -299.421 -170.601 -31.1174 GPRESSURE: 46636500 -816.422 -151.751 -307.069 -190.649 -166.766 -1.92578 -198.756 -5.82614 119.22 PRESSAVG: 46636500 3.51456 20.637 -33.5258 20.637 21.6986 -29.4792 -33.5258 -29.4792 -11.2167 GPRESSAVG: 46636500 3.12185 23.6101 -32.8248 20.6396 24.1273 -30.6141 -31.6387 -27.88 -9.64013 TIMING: 46636500 CPU: 49017.6, 0.00893862/step Wall: 49017.6, 0.00893862/step, 8.35141 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46636500 1869.8239 10327.5194 6793.8892 85.2293 -67833.0408 -497.6803 0.0000 0.0000 21952.4946 -27301.7647 310.2218 -49254.2593 -27122.7666 309.6287 -326.3713 -287.9892 310826.8898 4.6655 5.8697 PRESSURE: 46637000 -461.153 292.622 -124.587 292.622 -501.266 71.5292 -124.587 71.5292 46.6011 GPRESSURE: 46637000 -355.293 394.952 -191.141 235.112 -648.09 -139.088 28.7218 193.451 127.412 PRESSAVG: 46637000 21.8699 46.5837 15.2174 46.5837 -12.7718 -46.4587 15.2174 -46.4587 20.5041 GPRESSAVG: 46637000 21.497 43.2206 15.6221 47.368 -12.4653 -48.3753 17.8636 -46.9312 21.9188 TIMING: 46637000 CPU: 49022.1, 0.00894555/step Wall: 49022.1, 0.00894555/step, 8.35663 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46637000 1895.0980 10404.8569 6779.8897 70.9935 -67494.1679 -680.5340 0.0000 0.0000 22110.1233 -26913.7404 312.4493 -49023.8637 -26745.2077 310.8355 -305.2727 -291.9901 311201.4211 9.8674 10.3168 LDB: ============= START OF LOAD BALANCING ============== 49026.7 LDB: ============== END OF LOAD BALANCING =============== 49026.7 LDB: =============== DONE WITH MIGRATION ================ 49026.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49027.1 LDB: Largest compute 280 load 0.036918 is 12.3% of average load 0.299914 LDB: Average compute 0.011301 is 3.8% of average load 0.299914 LDB: TIME 49027.1 LOAD: AVG 0.299914 MAX 0.324429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49027.1 LOAD: AVG 0.299914 MAX 0.324429 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49027.1 LOAD: AVG 0.299914 MAX 0.317905 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49027.1 LDB: =============== DONE WITH MIGRATION ================ 49027.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46637500 -280.666 127.121 328.576 127.121 106.065 172.914 328.576 172.914 -409.971 GPRESSURE: 46637500 -228.383 -14.6172 423.861 145.873 70.2068 -47.6418 155.823 236.631 -380.608 PRESSAVG: 46637500 30.3502 -22.2437 -21.0974 -22.2437 4.2986 -83.7133 -21.0974 -83.7133 19.1893 GPRESSAVG: 46637500 28.6422 -23.2495 -21.7157 -20.3084 5.66618 -84.1121 -23.3767 -81.8906 19.1257 TIMING: 46637500 CPU: 49026.6, 0.00906304/step Wall: 49026.6, 0.00906304/step, 8.46513 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46637500 1834.7621 10310.5091 6816.4779 71.5364 -67561.2246 -667.2893 0.0000 0.0000 22022.4785 -27172.7500 311.2108 -49195.2284 -26992.3022 311.3281 -194.8573 -179.5948 311019.1680 17.9460 17.8114 PRESSURE: 46638000 -185.659 135.809 176.29 135.809 314.004 421.691 176.29 421.691 -374.736 GPRESSURE: 46638000 -163.32 74.1352 253.495 122.528 250.911 423.905 106.523 379.786 -239.126 PRESSAVG: 46638000 73.1986 -6.0427 -59.7359 -6.0427 -54.9257 4.50302 -59.7359 4.50302 -36.7921 GPRESSAVG: 46638000 72.7059 -6.73025 -58.9242 -4.40482 -56.8521 4.52821 -57.5878 4.26574 -34.5613 TIMING: 46638000 CPU: 49031.1, 0.00893215/step Wall: 49031.1, 0.00893215/step, 8.34163 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46638000 1861.5188 10355.4311 6839.7082 79.9758 -67748.8014 -591.9941 0.0000 0.0000 21806.0592 -27398.1025 308.1524 -49204.1617 -27225.7955 309.6224 -82.1305 -50.5117 310892.7787 -6.1731 -6.2358 PRESSURE: 46638500 -251.179 25.5517 -524.935 25.5517 -636.052 12.7908 -524.935 12.7908 -190.337 GPRESSURE: 46638500 -386.689 -158.015 -478.815 29.1876 -586.663 -38.9978 -354.049 -6.0583 -111.998 PRESSAVG: 46638500 -27.7994 -25.2389 -5.43704 -25.2389 62.4124 -0.11394 -5.43704 -0.11394 2.90621 GPRESSAVG: 46638500 -25.7279 -24.9873 -6.53308 -23.6328 60.991 -0.0382757 -5.58128 -0.0841887 2.42543 TIMING: 46638500 CPU: 49035.5, 0.00885932/step Wall: 49035.5, 0.00885932/step, 8.27239 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46638500 1867.8293 10586.8061 6858.4931 64.9284 -67654.1708 -625.2490 0.0000 0.0000 21955.6469 -26945.7161 310.2663 -48901.3630 -26775.0050 310.5062 -359.1895 -361.7835 311409.4274 12.5064 12.5628 LDB: ============= START OF LOAD BALANCING ============== 49041 LDB: ============== END OF LOAD BALANCING =============== 49041 LDB: =============== DONE WITH MIGRATION ================ 49041 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49041.4 LDB: Largest compute 2492 load 0.036807 is 12.2% of average load 0.301691 LDB: Average compute 0.011378 is 3.8% of average load 0.301691 LDB: TIME 49041.4 LOAD: AVG 0.301691 MAX 0.325001 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49041.4 LOAD: AVG 0.301691 MAX 0.325001 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49041.4 LOAD: AVG 0.301691 MAX 0.319027 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49041.4 LDB: =============== DONE WITH MIGRATION ================ 49041.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46639000 -218.727 -109.216 11.9692 -109.216 -572.204 51.931 11.9692 51.931 -285.119 GPRESSURE: 46639000 -335.637 19.1666 -43.4111 -207.849 -537.318 96.9232 -124.625 11.9923 -185.126 PRESSAVG: 46639000 8.54445 -70.3769 -35.006 -70.3769 -13.2467 -10.5923 -35.006 -10.5923 55.6793 GPRESSAVG: 46639000 6.82038 -70.5245 -36.7823 -70.7216 -11.7107 -9.96943 -37.0317 -11.0117 54.8645 TIMING: 46639000 CPU: 49040, 0.00897307/step Wall: 49040, 0.00897307/step, 8.37736 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46639000 1936.6241 10414.0649 6887.2582 82.3181 -67653.0033 -669.3865 0.0000 0.0000 21818.1567 -27183.9679 308.3234 -49002.1246 -27011.7807 311.4366 -358.6831 -352.6937 311165.9080 16.9924 16.6581 PRESSURE: 46639500 287.033 32.6958 -262.162 32.6958 532.286 -124.731 -262.162 -124.731 177.814 GPRESSURE: 46639500 356.492 257.878 -12.724 117.412 689.001 -365.788 -288.886 -207.228 20.854 PRESSAVG: 46639500 5.49256 -34.8167 -29.6828 -34.8167 -39.7291 -8.80263 -29.6828 -8.80263 28.4734 GPRESSAVG: 46639500 5.21342 -35.675 -27.4758 -33.465 -40.4035 -8.62396 -30.2067 -8.25711 26.4806 TIMING: 46639500 CPU: 49044.4, 0.00887441/step Wall: 49044.4, 0.00887441/step, 8.28402 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46639500 1860.7628 10379.4370 6872.3859 90.7832 -67792.8734 -575.7482 0.0000 0.0000 21978.8709 -27186.3818 310.5945 -49165.2526 -27021.2657 310.0890 332.3780 355.4490 311581.1257 -1.9211 -2.9032 WRITING COORDINATES TO DCD FILE AT STEP 46640000 WRITING COORDINATES TO RESTART FILE AT STEP 46640000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46640000 -187.715 76.6341 -390.635 76.6341 -42.7267 322.738 -390.635 322.738 -27.8584 GPRESSURE: 46640000 -113.271 163.021 -391.903 208.085 -92.2926 312.519 -338.075 299.846 -45.9069 PRESSAVG: 46640000 54.6551 37.8674 -34.9304 37.8674 22.4063 12.2417 -34.9304 12.2417 -15.6291 GPRESSAVG: 46640000 52.59 39.1834 -35.8492 37.8166 22.4112 12.499 -33.3651 10.3119 -12.9274 TIMING: 46640000 CPU: 49048.9, 0.00901725/step Wall: 49048.9, 0.00901725/step, 8.4161 hours remaining, 3762.992188 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: 46640000 1847.2345 10350.1265 6830.9721 78.2064 -67467.6783 -687.1885 0.0000 0.0000 21981.1115 -27067.2158 310.6262 -49048.3274 -26890.2210 310.7331 -86.1000 -83.8236 311909.6864 20.4774 20.6913 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46640000 WRITING VELOCITIES TO RESTART FILE AT STEP 46640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46640500 118.703 -131.924 -190.972 -131.924 -390.798 -152.457 -190.972 -152.457 -69.9794 GPRESSURE: 46640500 77.6445 -61.8171 -35.6685 -67.6431 -105.898 -90.0641 -116.639 -126.401 -252.463 PRESSAVG: 46640500 24.6696 -12.1133 -32.2587 -12.1133 -22.3162 15.7544 -32.2587 15.7544 11.1287 GPRESSAVG: 46640500 23.6818 -12.0556 -32.4743 -13.556 -22.6407 17.2113 -31.7547 16.282 11.8713 TIMING: 46640500 CPU: 49053.4, 0.00892846/step Wall: 49053.4, 0.00892846/step, 8.33199 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46640500 1930.5496 10375.4258 6837.9995 79.7186 -67713.8775 -430.2478 0.0000 0.0000 22029.2310 -26891.2008 311.3062 -48920.4318 -26716.8126 311.3261 -114.0250 -93.5723 312737.0491 4.4940 4.3042 LDB: ============= START OF LOAD BALANCING ============== 49055.3 LDB: ============== END OF LOAD BALANCING =============== 49055.3 LDB: =============== DONE WITH MIGRATION ================ 49055.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49055.7 LDB: Largest compute 280 load 0.041138 is 13.7% of average load 0.300010 LDB: Average compute 0.011315 is 3.8% of average load 0.300010 LDB: TIME 49055.7 LOAD: AVG 0.30001 MAX 0.32438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49055.7 LOAD: AVG 0.30001 MAX 0.32438 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49055.7 LOAD: AVG 0.30001 MAX 0.317995 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49055.7 LDB: =============== DONE WITH MIGRATION ================ 49055.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46641000 272.479 219.223 -134.927 219.223 57.3116 36.3614 -134.927 36.3614 281.293 GPRESSURE: 46641000 207.769 123.727 -155.512 157.346 119.563 113.994 -184.705 -145.351 361.176 PRESSAVG: 46641000 -67.9194 -11.3368 -37.4247 -11.3368 22.7404 70.9157 -37.4247 70.9157 39.0735 GPRESSAVG: 46641000 -69.649 -9.95431 -37.801 -11.0417 20.9943 71.4008 -36.2368 69.3358 39.8751 TIMING: 46641000 CPU: 49057.9, 0.00901685/step Wall: 49057.9, 0.00901685/step, 8.41322 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46641000 1859.6797 10377.4787 6827.9527 74.6945 -67754.5632 -487.4393 0.0000 0.0000 21937.0605 -27165.1364 310.0037 -49102.1969 -26996.1311 311.4886 203.6946 229.5026 311417.2871 -2.0352 -2.9265 PRESSURE: 46641500 241.459 417.181 114.438 417.181 415.634 337.05 114.438 337.05 119.374 GPRESSURE: 46641500 363.848 412.521 130.515 455.851 381.969 320.546 -20.8846 541.604 43.0722 PRESSAVG: 46641500 -37.0929 4.48113 -10.6147 4.48113 29.4989 4.15093 -10.6147 4.15093 -11.3617 GPRESSAVG: 46641500 -35.263 5.26901 -9.81213 5.40529 28.5517 5.64258 -12.2965 5.94052 -14.1326 TIMING: 46641500 CPU: 49062.3, 0.00887796/step Wall: 49062.3, 0.00887796/step, 8.2824 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46641500 1807.8875 10409.7032 6826.8896 83.9114 -67640.8646 -474.9562 0.0000 0.0000 21955.2744 -27032.1548 310.2611 -48987.4292 -26869.8514 310.7841 258.8222 262.9633 311254.6757 -6.3186 -6.9480 PRESSURE: 46642000 462.636 -70.376 82.9861 -70.376 -211.576 -268.461 82.9861 -268.461 -726.813 GPRESSURE: 46642000 272.654 -193.68 76.8471 -296.008 -77.6434 -289.925 -45.8819 -108.018 -648.334 PRESSAVG: 46642000 -17.5074 -21.2079 9.38484 -21.2079 7.9981 39.7389 9.38484 39.7389 18.8825 GPRESSAVG: 46642000 -17.7501 -21.6978 8.55661 -19.5311 9.06413 41.4236 10.2961 42.2482 22.063 TIMING: 46642000 CPU: 49066.8, 0.0088671/step Wall: 49066.8, 0.0088671/step, 8.27104 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46642000 1895.5353 10476.0737 6850.8347 78.0121 -67520.8597 -785.5703 0.0000 0.0000 21922.4304 -27083.5438 309.7969 -49005.9742 -26914.9939 311.3610 -158.5845 -151.1077 311927.4282 3.1244 4.4590 LDB: ============= START OF LOAD BALANCING ============== 49069.6 LDB: ============== END OF LOAD BALANCING =============== 49069.6 LDB: =============== DONE WITH MIGRATION ================ 49069.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49070 LDB: Largest compute 137 load 0.039106 is 13.0% of average load 0.300263 LDB: Average compute 0.011328 is 3.8% of average load 0.300263 LDB: TIME 49070 LOAD: AVG 0.300263 MAX 0.323055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49070 LOAD: AVG 0.300263 MAX 0.323055 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49070 LOAD: AVG 0.300263 MAX 0.317609 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49070 LDB: =============== DONE WITH MIGRATION ================ 49070 Info: useSync: 1 useProxySync: 0 PRESSURE: 46642500 -974.924 341.125 -234.039 341.125 -26.1275 49.1996 -234.039 49.1996 -409.455 GPRESSURE: 46642500 -875.989 284.85 -208.423 215.437 -107.054 -163.504 -156.162 -132.4 -292.587 PRESSAVG: 46642500 13.9548 -5.05557 53.5262 -5.05557 -23.5559 0.324583 53.5262 0.324583 7.21214 GPRESSAVG: 46642500 14.4883 -3.76899 52.6989 -4.42568 -24.7253 2.47225 55.243 0.711179 7.19982 TIMING: 46642500 CPU: 49071.2, 0.00892151/step Wall: 49071.2, 0.00892151/step, 8.32055 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46642500 1875.8634 10361.0736 6844.9504 79.7030 -67422.7707 -813.4323 0.0000 0.0000 22083.1847 -26991.4278 312.0686 -49074.6125 -26828.7822 310.7103 -470.1689 -425.2102 313277.7923 -0.7963 -1.0124 PRESSURE: 46643000 114.526 22.2716 343.951 22.2716 -818.821 18.2125 343.951 18.2125 -66.9461 GPRESSURE: 46643000 124.381 136.343 318.252 180.545 -784.969 -6.83882 336.643 2.33746 -97.1686 PRESSAVG: 46643000 3.1355 5.65362 50.182 5.65362 14.3111 -37.2869 50.182 -37.2869 -13.7624 GPRESSAVG: 46643000 3.84968 8.23511 48.7163 6.63088 14.3737 -38.7947 50.1198 -36.9808 -15.9623 TIMING: 46643000 CPU: 49075.7, 0.00889206/step Wall: 49075.7, 0.00889206/step, 8.29184 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46643000 1858.8708 10370.0577 6826.3926 90.6425 -67402.4296 -802.3793 0.0000 0.0000 21918.7684 -27140.0770 309.7452 -49058.8454 -26967.6660 311.0263 -257.0806 -252.5855 312580.7205 1.2281 0.7537 PRESSURE: 46643500 760.004 -184.292 -283.755 -184.292 214.559 426.627 -283.755 426.627 -206.067 GPRESSURE: 46643500 787.145 -281.973 -40.7501 -106.503 263.741 433.765 -146.392 440.228 -259.858 PRESSAVG: 46643500 37.6247 23.7612 71.2861 23.7612 0.111851 -9.96114 71.2861 -9.96114 9.52998 GPRESSAVG: 46643500 36.31 22.0786 70.8854 24.5888 0.718183 -8.80131 70.5567 -10.2088 8.4129 TIMING: 46643500 CPU: 49080.1, 0.00888471/step Wall: 49080.1, 0.00888471/step, 8.28376 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46643500 1888.2506 10344.6661 6844.4657 78.0772 -68033.9806 -399.7849 0.0000 0.0000 21987.8456 -27290.4602 310.7213 -49278.3059 -27124.3407 309.5419 256.1652 263.6763 312261.9277 15.7555 15.1470 LDB: ============= START OF LOAD BALANCING ============== 49083.9 LDB: ============== END OF LOAD BALANCING =============== 49083.9 LDB: =============== DONE WITH MIGRATION ================ 49083.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49084.2 LDB: Largest compute 125 load 0.036664 is 12.2% of average load 0.300524 LDB: Average compute 0.011326 is 3.8% of average load 0.300524 LDB: TIME 49084.2 LOAD: AVG 0.300524 MAX 0.327383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49084.2 LOAD: AVG 0.300524 MAX 0.327383 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49084.2 LOAD: AVG 0.300524 MAX 0.318382 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49084.2 LDB: =============== DONE WITH MIGRATION ================ 49084.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46644000 93.6918 -278.733 309.733 -278.733 17.3238 235.391 309.733 235.391 -227.37 GPRESSURE: 46644000 83.1903 -344.798 275.01 -144.051 -105.289 140.626 399.034 317.713 -100.451 PRESSAVG: 46644000 34.0481 -16.6334 87.0325 -16.6334 -60.2891 -2.86751 87.0325 -2.86751 -55.1714 GPRESSAVG: 46644000 34.8963 -16.8501 85.3859 -13.8783 -60.4594 -2.42889 86.1693 -3.83482 -55.3621 TIMING: 46644000 CPU: 49084.6, 0.0089369/step Wall: 49084.6, 0.0089369/step, 8.33117 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46644000 1875.7446 10313.2366 6833.2997 71.5401 -67964.3349 -485.3773 0.0000 0.0000 21995.3312 -27360.5600 310.8271 -49355.8912 -27184.1369 308.7294 -38.7848 -40.8501 310745.3413 -27.1375 -26.9750 PRESSURE: 46644500 359.202 -34.1639 -42.4935 -34.1639 546.102 383.639 -42.4935 383.639 499.92 GPRESSURE: 46644500 557.875 -150.682 -123.474 -177.138 541.731 235.058 -196.279 286.758 314.577 PRESSAVG: 46644500 18.1258 -44.6122 10.9537 -44.6122 -3.50012 29.5771 10.9537 29.5771 -16.5492 GPRESSAVG: 46644500 16.5941 -43.6061 8.22319 -47.202 -5.3418 28.1899 8.8377 31.2116 -17.6664 TIMING: 46644500 CPU: 49089.1, 0.00890964/step Wall: 49089.1, 0.00890964/step, 8.30453 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46644500 1849.7305 10326.6263 6810.1325 84.0243 -67793.6764 -512.9991 0.0000 0.0000 21907.2814 -27328.8804 309.5829 -49236.1618 -27159.6934 310.0970 468.4080 471.3945 311688.5411 -0.6412 -2.1380 WRITING COORDINATES TO DCD FILE AT STEP 46645000 WRITING COORDINATES TO RESTART FILE AT STEP 46645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46645000 258.927 4.83135 40.7097 4.83135 574.797 6.66122 40.7097 6.66122 71.3879 GPRESSURE: 46645000 402.312 -64.1682 -3.45903 205.78 539.404 -167.627 80.204 2.94049 11.5088 PRESSAVG: 46645000 -2.29836 -65.6016 -33.2131 -65.6016 -50.1028 11.1296 -33.2131 11.1296 -12.8517 GPRESSAVG: 46645000 -1.87176 -64.7485 -32.9377 -65.3611 -48.144 9.89073 -31.5214 10.8285 -13.9047 TIMING: 46645000 CPU: 49093.5, 0.0089125/step Wall: 49093.5, 0.0089125/step, 8.30596 hours remaining, 3762.992188 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: 46645000 1896.8437 10474.8099 6855.3469 81.3919 -67579.7956 -668.2133 0.0000 0.0000 22013.7726 -26925.8439 311.0877 -48939.6165 -26750.9656 309.6642 301.7041 317.7415 310326.5350 -21.7510 -21.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46645000 LDB: ============= START OF LOAD BALANCING ============== 49098.1 LDB: ============== END OF LOAD BALANCING =============== 49098.1 LDB: =============== DONE WITH MIGRATION ================ 49098.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49098.5 LDB: Largest compute 110 load 0.036286 is 12.0% of average load 0.302379 LDB: Average compute 0.011361 is 3.8% of average load 0.302379 LDB: TIME 49098.5 LOAD: AVG 0.302379 MAX 0.331691 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49098.5 LOAD: AVG 0.302379 MAX 0.331691 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49098.5 LOAD: AVG 0.302379 MAX 0.32029 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49098.5 LDB: =============== DONE WITH MIGRATION ================ 49098.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46645500 589.546 -36.0555 -26.1194 -36.0555 -306.035 245.941 -26.1194 245.941 433.747 GPRESSURE: 46645500 579.542 -77.3896 6.1313 144.125 -73.3672 325.559 19.5504 223.158 287.911 PRESSAVG: 46645500 105.192 -52.1042 -19.7811 -52.1042 -55.0525 24.4778 -19.7811 24.4778 21.651 GPRESSAVG: 46645500 104.068 -52.8004 -18.4853 -53.3002 -54.4858 25.5337 -19.9402 23.7899 21.347 TIMING: 46645500 CPU: 49098, 0.00889279/step Wall: 49098, 0.00889279/step, 8.28635 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46645500 1846.4297 10278.2657 6841.6855 76.8464 -67748.4259 -699.0452 0.0000 0.0000 22051.1454 -27353.0984 311.6159 -49404.2438 -27181.1243 310.9710 239.0860 264.6953 310907.0848 23.9301 23.6432 PRESSURE: 46646000 126.552 -193.882 33.9359 -193.882 -195.249 -77.3743 33.9359 -77.3743 48.6193 GPRESSURE: 46646000 149.13 -58.2363 32.4495 71.9715 -125.685 3.67602 15.9455 204.087 13.2429 PRESSAVG: 46646000 11.6739 -45.9007 0.679219 -45.9007 -9.21258 42.9485 0.67922 42.9485 1.55751 GPRESSAVG: 46646000 12.4534 -47.8427 0.49316 -45.3165 -10.9852 40.5998 1.03269 42.7744 2.56701 TIMING: 46646000 CPU: 49102.4, 0.00892695/step Wall: 49102.4, 0.00892695/step, 8.31695 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46646000 1941.9820 10178.6880 6893.6471 75.4210 -67999.9875 -510.2001 0.0000 0.0000 21966.4798 -27453.9697 310.4194 -49420.4495 -27286.8152 308.6350 -6.6926 12.2293 310843.8620 1.3396 1.3450 PRESSURE: 46646500 -173.688 -93.9578 543.997 -93.9578 -89.0387 -298.65 543.997 -298.65 142.864 GPRESSURE: 46646500 -125.945 -159.196 430.845 -243.246 -120.705 -333.503 451.603 -177.787 113.411 PRESSAVG: 46646500 -19.1416 -2.34545 21.7241 -2.34545 31.8003 -14.1988 21.7241 -14.1988 1.98258 GPRESSAVG: 46646500 -17.4496 -3.35703 22.1534 -1.96128 31.5284 -13.2853 20.2215 -11.8977 -0.226228 TIMING: 46646500 CPU: 49106.9, 0.00886956/step Wall: 49106.9, 0.00886957/step, 8.26225 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46646500 1895.3286 10418.8712 6809.7262 80.8397 -67586.4925 -761.9307 0.0000 0.0000 22097.2894 -27046.3682 312.2680 -49143.6575 -26874.4194 309.7318 -39.9542 -44.4129 311282.8079 4.8804 4.6175 LDB: ============= START OF LOAD BALANCING ============== 49112.4 LDB: ============== END OF LOAD BALANCING =============== 49112.4 LDB: =============== DONE WITH MIGRATION ================ 49112.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49112.7 LDB: Largest compute 2530 load 0.036938 is 12.3% of average load 0.300727 LDB: Average compute 0.011323 is 3.8% of average load 0.300727 LDB: TIME 49112.7 LOAD: AVG 0.300727 MAX 0.325977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49112.7 LOAD: AVG 0.300727 MAX 0.325977 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49112.7 LOAD: AVG 0.300727 MAX 0.318705 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49112.8 LDB: =============== DONE WITH MIGRATION ================ 49112.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46647000 370.179 4.39708 231.81 4.39708 439.864 300.445 231.81 300.445 102.217 GPRESSURE: 46647000 278.592 -27.263 365.41 353.951 502.005 324.508 302.584 101.684 266.521 PRESSAVG: 46647000 6.29218 45.9821 24.4886 45.9821 -16.9747 -7.64456 24.4886 -7.64456 -4.8689 GPRESSAVG: 46647000 7.32627 45.8495 26.8723 46.0877 -17.0499 -9.3167 23.3004 -7.40978 -5.53947 TIMING: 46647000 CPU: 49111.3, 0.00898395/step Wall: 49111.3, 0.00898395/step, 8.36755 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46647000 1819.5197 10358.0914 6860.2385 96.2310 -67940.6883 -513.9113 0.0000 0.0000 21976.1009 -27344.4181 310.5554 -49320.5190 -27176.6258 310.4588 304.0867 349.0394 312160.5558 -5.1838 -5.0877 PRESSURE: 46647500 266.766 -27.7451 30.9042 -27.7451 -255.629 -103.037 30.9042 -103.037 576.297 GPRESSURE: 46647500 368.488 93.9421 86.1095 0.686513 -262.556 39.1533 -21.8103 128.497 544 PRESSAVG: 46647500 6.18882 26.1848 46.7579 26.1848 9.04746 7.70655 46.7579 7.70655 -34.1109 GPRESSAVG: 46647500 6.42319 28.4342 45.0121 25.8153 8.8623 8.62413 46.4794 9.6963 -32.7616 TIMING: 46647500 CPU: 49115.8, 0.0088709/step Wall: 49115.8, 0.0088709/step, 8.26103 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46647500 1861.5462 10474.2027 6839.7359 82.9669 -67401.7052 -661.0813 0.0000 0.0000 21855.2399 -26949.0949 308.8474 -48804.3347 -26774.6056 310.8119 195.8116 216.6438 311430.6592 -6.2915 -5.8254 PRESSURE: 46648000 57.6847 338.984 -250.546 338.984 100.882 74.8855 -250.546 74.8855 -204.33 GPRESSURE: 46648000 306.518 479.486 -210.678 260.213 26.5389 -29.3323 -197.738 -39.3941 -238.029 PRESSAVG: 46648000 9.21675 59.1375 -1.46208 59.1375 -11.4607 52.0717 -1.46208 52.0717 -2.01967 GPRESSAVG: 46648000 7.45785 57.784 -3.26758 59.7437 -11.4729 50.8937 -0.455725 52.4535 0.898978 TIMING: 46648000 CPU: 49120.2, 0.00893099/step Wall: 49120.2, 0.00893099/step, 8.31574 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46648000 1829.5403 10344.9046 6836.9924 80.0638 -67483.6433 -785.3892 0.0000 0.0000 22004.9547 -27172.5769 310.9631 -49177.5315 -27001.0246 311.1996 -15.2543 31.6757 311259.8288 -1.4212 -1.0387 PRESSURE: 46648500 -123.379 233.04 -16.623 233.04 -268.123 205.879 -16.623 205.879 -72.3043 GPRESSURE: 46648500 -190.856 56.0863 -140.938 308.182 -172.362 351.968 92.4398 244.309 -162.084 PRESSAVG: 46648500 36.1397 56.4055 -21.9452 56.4055 -5.44418 25.8961 -21.9452 25.8961 -25.4336 GPRESSAVG: 46648500 35.5213 56.1653 -20.8003 54.6876 -4.01651 27.9265 -21.5822 20.7826 -27.413 TIMING: 46648500 CPU: 49124.7, 0.00896408/step Wall: 49124.7, 0.00896408/step, 8.34531 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46648500 1912.6021 10512.0291 6850.2833 81.9376 -67388.4031 -927.6940 0.0000 0.0000 21808.3079 -27150.9371 308.1842 -48959.2450 -26979.6430 311.0142 -154.6021 -175.1007 311467.5684 1.7540 1.3639 LDB: ============= START OF LOAD BALANCING ============== 49126.7 LDB: ============== END OF LOAD BALANCING =============== 49126.7 LDB: =============== DONE WITH MIGRATION ================ 49126.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49127 LDB: Largest compute 120 load 0.037674 is 12.5% of average load 0.301315 LDB: Average compute 0.011355 is 3.8% of average load 0.301315 LDB: TIME 49127 LOAD: AVG 0.301315 MAX 0.322116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49127 LOAD: AVG 0.301315 MAX 0.322116 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49127 LOAD: AVG 0.301315 MAX 0.318512 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49127 LDB: =============== DONE WITH MIGRATION ================ 49127.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46649000 30.2215 -92.9491 247.452 -92.9491 -392.102 133.788 247.452 133.788 219.928 GPRESSURE: 46649000 89.716 5.18948 175.653 -68.8985 -389.593 112.277 232.802 448.546 236.814 PRESSAVG: 46649000 35.181 15.3994 -34.516 15.3994 -30.1133 44.0455 -34.516 44.0455 -17.1084 GPRESSAVG: 46649000 34.2534 17.2877 -34.5083 15.5374 -28.8104 46.5608 -36.855 44.6644 -19.5582 TIMING: 46649000 CPU: 49129.2, 0.00903087/step Wall: 49129.2, 0.00903087/step, 8.40623 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46649000 1863.8416 10408.6243 6863.4196 89.6766 -67648.5030 -791.4057 0.0000 0.0000 22167.6818 -27046.6647 313.2627 -49214.3465 -26877.3632 310.0507 -47.3176 -21.0211 310749.4974 -4.0135 -4.7051 PRESSURE: 46649500 435.215 -36.3106 60.2419 -36.3106 -364.609 -3.45182 60.2419 -3.45182 -382.117 GPRESSURE: 46649500 447.94 -100.68 190.5 62.1992 -407.244 -22.6531 -30.0133 82.0139 -252.615 PRESSAVG: 46649500 1.19499 54.9199 -49.7534 54.9199 16.9319 78.8319 -49.7534 78.8319 -12.6379 GPRESSAVG: 46649500 3.10097 54.7483 -49.8753 54.8781 14.6208 76.9777 -47.7172 77.5013 -10.8384 TIMING: 46649500 CPU: 49133.7, 0.00899131/step Wall: 49133.7, 0.00899131/step, 8.36816 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46649500 1812.7557 10405.9696 6788.2573 92.9389 -67449.4306 -759.0524 0.0000 0.0000 22104.0131 -27004.5486 312.3630 -49108.5616 -26836.3311 310.1209 -103.8370 -70.6395 312168.4879 1.8297 2.2945 PRESSURE: 46650000 -511.463 -405.431 -107.648 -405.431 1490.87 -185.701 -107.648 -185.701 15.0094 GPRESSURE: 46650000 -212.233 -146.713 -38.1208 -271.758 1240.54 -62.7338 -12.8444 -145.321 43.148 PRESSAVG: 46650000 67.399 28.9877 -5.08898 28.9877 -20.3096 30.3166 -5.08898 30.3166 -20.1487 GPRESSAVG: 46650000 67.8946 29.3655 -4.57306 30.4439 -20.024 31.1099 -3.35191 31.5893 -21.1172 TIMING: 46650000 CPU: 49138.2, 0.00897163/step Wall: 49138.2, 0.00897163/step, 8.3486 hours remaining, 3762.992188 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: 46650000 1847.8115 10366.1255 6921.2722 78.0963 -67537.9789 -720.9353 0.0000 0.0000 22040.9636 -27004.6451 311.4720 -49045.6087 -26836.4507 311.2158 331.4703 357.1523 310653.6533 8.9802 8.9178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46650000 WRITING COORDINATES TO DCD FILE AT STEP 46650000 WRITING COORDINATES TO RESTART FILE AT STEP 46650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46650000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 49141.1 LDB: ============== END OF LOAD BALANCING =============== 49141.1 LDB: =============== DONE WITH MIGRATION ================ 49141.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49141.4 LDB: Largest compute 280 load 0.038117 is 12.7% of average load 0.300903 LDB: Average compute 0.011358 is 3.8% of average load 0.300903 LDB: TIME 49141.4 LOAD: AVG 0.300903 MAX 0.328285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49141.4 LOAD: AVG 0.300903 MAX 0.328285 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49141.4 LOAD: AVG 0.300903 MAX 0.318836 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49141.4 LDB: =============== DONE WITH MIGRATION ================ 49141.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46650500 341.975 -14.6505 -486.008 -14.6505 376.123 -262.092 -486.008 -262.092 366.638 GPRESSURE: 46650500 436.857 5.27575 -332.16 13.6187 390.69 -316.361 -222.355 -332.646 356.94 PRESSAVG: 46650500 -22.8903 1.79668 7.55809 1.79668 22.1021 -45.8676 7.55809 -45.8676 -2.19523 GPRESSAVG: 46650500 -24.2935 -0.444388 6.93629 1.64913 21.7654 -45.0717 9.41118 -44.5794 -2.8093 TIMING: 46650500 CPU: 49142.7, 0.00894928/step Wall: 49142.7, 0.00894928/step, 8.32656 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46650500 1802.3505 10444.9218 6885.5699 79.1323 -67411.9208 -688.1270 0.0000 0.0000 21823.4129 -27064.6605 308.3977 -48888.0734 -26901.5555 311.2397 361.5786 394.8291 311650.8172 -0.9945 -1.7791 PRESSURE: 46651000 -403.258 617.973 266.268 617.973 -161.035 -367.977 266.268 -367.977 -44.878 GPRESSURE: 46651000 -359.899 634.4 230.205 559.837 -40.0914 -283.766 36.2006 -281.581 -131.422 PRESSAVG: 46651000 -38.8313 17.2255 22.4956 17.2255 51.2517 -21.8775 22.4956 -21.8775 14.8565 GPRESSAVG: 46651000 -39.4849 17.4233 23.3945 17.0743 52.1618 -22.0382 21.5221 -22.5354 14.6841 TIMING: 46651000 CPU: 49147.2, 0.00901308/step Wall: 49147.2, 0.00901308/step, 8.38466 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46651000 1913.5203 10385.9838 6853.2160 89.4770 -67715.7114 -756.3848 0.0000 0.0000 22007.8059 -27222.0932 311.0034 -49229.8991 -27053.9795 311.2104 -203.0570 -177.1376 310139.8577 9.0923 9.1203 PRESSURE: 46651500 -167.062 307.798 -45.9198 307.798 521.397 -354.271 -45.9198 -354.271 243.27 GPRESSURE: 46651500 45.2781 205.806 -113.069 360.578 381.565 -398.002 -266.577 -489.034 192.728 PRESSAVG: 46651500 92.6363 24.571 -35.9645 24.571 -58.1524 29.5931 -35.9645 29.5931 -9.03348 GPRESSAVG: 46651500 91.9983 23.4731 -37.7851 26.8548 -60.0838 30.5024 -36.0955 27.307 -8.63176 TIMING: 46651500 CPU: 49151.7, 0.0090444/step Wall: 49151.7, 0.0090444/step, 8.41255 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46651500 1875.5284 10429.6948 6779.5985 93.0407 -67798.0240 -549.4621 0.0000 0.0000 21961.2485 -27208.3752 310.3455 -49169.6237 -27043.5252 310.4663 199.2017 206.5235 310781.7921 8.4835 7.7609 LDB: ============= START OF LOAD BALANCING ============== 49155.5 LDB: ============== END OF LOAD BALANCING =============== 49155.5 LDB: =============== DONE WITH MIGRATION ================ 49155.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49155.8 LDB: Largest compute 280 load 0.042589 is 14.2% of average load 0.300471 LDB: Average compute 0.011331 is 3.8% of average load 0.300471 LDB: TIME 49155.8 LOAD: AVG 0.300471 MAX 0.328732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49155.8 LOAD: AVG 0.300471 MAX 0.328732 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49155.8 LOAD: AVG 0.300471 MAX 0.318245 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49155.8 LDB: =============== DONE WITH MIGRATION ================ 49155.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46652000 127.104 -230.087 -130.268 -230.087 -211.043 -254.638 -130.268 -254.638 336.462 GPRESSURE: 46652000 153.876 -89.5426 -123.372 44.7437 -172.748 -268.252 -15.9142 -309.347 279.353 PRESSAVG: 46652000 70.4918 40.1745 68.9513 40.1745 -45.4065 -5.17949 68.9513 -5.17949 -24.6219 GPRESSAVG: 46652000 69.0385 41.6493 70.5878 42.9907 -44.5096 -7.17779 70.8776 -5.18384 -24.2745 TIMING: 46652000 CPU: 49156.2, 0.00898769/step Wall: 49156.2, 0.00898769/step, 8.35855 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46652000 1838.0854 10293.6374 6850.1623 80.3149 -67717.9604 -566.6065 0.0000 0.0000 22064.6154 -27157.7516 311.8062 -49222.3670 -26989.4772 310.3027 84.1740 86.8270 311466.9328 0.1544 0.0848 PRESSURE: 46652500 -135.591 140.613 -60.8674 140.613 28.3327 -242.868 -60.8674 -242.868 -56.3723 GPRESSURE: 46652500 -135.04 371.137 -180.163 119.41 -92.6768 -182.575 33.9718 -265.659 120.194 PRESSAVG: 46652500 -46.7632 3.96763 3.83311 3.96763 28.3171 -7.69265 3.83311 -7.69265 -6.97436 GPRESSAVG: 46652500 -47.5445 5.01658 6.03463 4.1557 28.037 -7.7784 2.06985 -9.17349 -7.61635 TIMING: 46652500 CPU: 49160.7, 0.00895018/step Wall: 49160.7, 0.00895018/step, 8.32242 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46652500 1871.0295 10315.3748 6861.8201 75.4341 -67414.4477 -723.0372 0.0000 0.0000 22041.8666 -26971.9597 311.4847 -49013.8263 -26794.8774 310.9819 -54.5436 -35.8411 311339.5595 -8.4735 -9.0413 PRESSURE: 46653000 651.762 39.593 -183.148 39.593 129.075 246.844 -183.148 246.844 326.655 GPRESSURE: 46653000 608.535 41.2107 62.5945 -5.49229 127.051 222.589 -295.93 141.572 359.958 PRESSAVG: 46653000 1.78823 -29.8112 37.3832 -29.8112 7.68229 27.7703 37.3832 27.7703 26.4135 GPRESSAVG: 46653000 0.408743 -28.0347 35.9442 -28.3192 6.02131 27.0479 38.7618 26.3795 26.1004 TIMING: 46653000 CPU: 49165.2, 0.00902798/step Wall: 49165.2, 0.00902798/step, 8.39351 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46653000 1849.3431 10254.7645 6905.6839 90.4500 -67779.3906 -530.3673 0.0000 0.0000 22134.7273 -27074.7891 312.7970 -49209.5164 -26893.3349 311.5728 369.1643 365.1813 311607.0283 11.9613 10.8435 LDB: ============= START OF LOAD BALANCING ============== 49169.9 LDB: ============== END OF LOAD BALANCING =============== 49169.9 LDB: =============== DONE WITH MIGRATION ================ 49169.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49170.2 LDB: Largest compute 143 load 0.036768 is 12.2% of average load 0.300660 LDB: Average compute 0.011328 is 3.8% of average load 0.300660 LDB: TIME 49170.2 LOAD: AVG 0.30066 MAX 0.331881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49170.2 LOAD: AVG 0.30066 MAX 0.331881 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49170.3 LOAD: AVG 0.30066 MAX 0.318351 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49170.3 LDB: =============== DONE WITH MIGRATION ================ 49170.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46653500 305.558 -458.139 367.407 -458.139 316.526 -59.132 367.407 -59.132 153.148 GPRESSURE: 46653500 412.87 -165.981 503.962 -295.629 294.074 224.605 255.107 -212.95 232.757 PRESSAVG: 46653500 6.19993 15.982 21.3199 15.982 -1.83546 -3.42633 21.3199 -3.42633 -0.296505 GPRESSAVG: 46653500 5.77505 13.8548 23.6128 16.5334 -0.502769 -0.687031 21.9257 -3.54431 -0.60109 TIMING: 46653500 CPU: 49169.7, 0.0090503/step Wall: 49169.7, 0.0090503/step, 8.41301 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46653500 1922.4299 10212.1111 6896.5024 66.6512 -67628.4287 -419.8403 0.0000 0.0000 21720.4809 -27230.0936 306.9431 -48950.5746 -27058.8009 309.8505 258.4108 313.2338 311918.2502 1.3560 1.5571 PRESSURE: 46654000 590.641 103.392 102.038 103.392 1149.89 -204.614 102.038 -204.614 350.109 GPRESSURE: 46654000 447.701 287.021 76.7373 145.834 1185.75 -144.986 -96.6598 -171.908 605.638 PRESSAVG: 46654000 -45.8417 11.1451 11.7545 11.1451 29.4833 -49.1035 11.7545 -49.1035 0.223903 GPRESSAVG: 46654000 -44.1877 11.491 11.0353 10.0546 28.0132 -49.6252 11.9639 -51.3886 2.31757 TIMING: 46654000 CPU: 49174.2, 0.00894767/step Wall: 49174.2, 0.00894767/step, 8.31637 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46654000 1830.4434 10334.6957 6821.7962 81.5620 -67831.4271 -486.6385 0.0000 0.0000 21886.9052 -27362.6631 309.2949 -49249.5684 -27186.2043 309.3370 696.8796 746.3634 311008.3547 -5.3782 -4.6190 PRESSURE: 46654500 2.51346 130.419 -50.5342 130.419 -3.58365 60.8407 -50.5342 60.8407 -456.71 GPRESSURE: 46654500 44.1796 235.862 -330.724 182.035 -81.4468 75.1596 27.3776 135.394 -324.349 PRESSAVG: 46654500 20.2145 -5.98691 -40.4656 -5.98691 12.9247 -5.27514 -40.4656 -5.27514 14.3838 GPRESSAVG: 46654500 20.2415 -7.23763 -42.4647 -6.87095 12.2333 -5.80183 -41.4621 -4.08323 14.0224 TIMING: 46654500 CPU: 49178.7, 0.00888207/step Wall: 49178.7, 0.00888207/step, 8.25416 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46654500 1896.0518 10363.6441 6888.4667 88.9942 -67530.7787 -546.4124 0.0000 0.0000 21743.0444 -27096.9899 307.2619 -48840.0343 -26926.6121 309.8050 -152.5933 -120.5389 311609.2687 15.8410 15.4991 LDB: ============= START OF LOAD BALANCING ============== 49184.2 LDB: ============== END OF LOAD BALANCING =============== 49184.2 LDB: =============== DONE WITH MIGRATION ================ 49184.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49184.5 LDB: Largest compute 2542 load 0.037956 is 12.6% of average load 0.300755 LDB: Average compute 0.011365 is 3.8% of average load 0.300755 LDB: TIME 49184.5 LOAD: AVG 0.300755 MAX 0.32499 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49184.5 LOAD: AVG 0.300755 MAX 0.32499 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49184.5 LOAD: AVG 0.300755 MAX 0.318707 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49184.5 LDB: =============== DONE WITH MIGRATION ================ 49184.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46655000 WRITING COORDINATES TO RESTART FILE AT STEP 46655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46655000 -225.239 477.008 -54.9287 477.008 -175.715 -20.1483 -54.9287 -20.1483 549.146 GPRESSURE: 46655000 -177.509 586.777 -8.5803 280.496 -135.038 -38.225 150.634 -81.854 526.133 PRESSAVG: 46655000 31.6943 -18.7358 86.8856 -18.7358 -58.8977 -5.43784 86.8857 -5.43784 13.2541 GPRESSAVG: 46655000 31.5593 -17.4384 85.6346 -19.0077 -58.6047 -5.4029 86.4027 -5.5561 11.8503 TIMING: 46655000 CPU: 49183.1, 0.00897036/step Wall: 49183.1, 0.00897036/step, 8.33496 hours remaining, 3762.992188 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: 46655000 1886.0749 10250.5866 6877.9865 88.0743 -67888.3426 -611.3671 0.0000 0.0000 21981.3974 -27415.5900 310.6302 -49396.9874 -27254.0440 310.2302 49.3973 71.1954 310361.4605 -4.6498 -5.0650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46655000 PRESSURE: 46655500 -19.8454 -128.537 222.464 -128.537 -80.8918 211.272 222.464 211.272 -596.667 GPRESSURE: 46655500 0.136446 213.704 50.684 -109.853 6.13109 307.581 264.848 44.3187 -602.886 PRESSAVG: 46655500 -56.1897 -26.604 14.8291 -26.604 75.637 -14.537 14.8291 -14.537 7.29605 GPRESSAVG: 46655500 -56.2742 -26.8231 16.6982 -25.1202 74.7209 -15.637 13.7446 -14.8354 6.15787 TIMING: 46655500 CPU: 49187.6, 0.00896911/step Wall: 49187.6, 0.00896911/step, 8.33255 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46655500 1894.3733 10380.5879 6818.5990 73.0611 -67684.6436 -667.9753 0.0000 0.0000 21987.1292 -27198.8685 310.7112 -49185.9977 -27025.1216 310.3827 -232.4681 -198.8729 310948.1951 8.9144 8.2015 PRESSURE: 46656000 -115.785 -201.219 137.389 -201.219 218.423 2.34016 137.389 2.34016 473.891 GPRESSURE: 46656000 -29.9748 -62.047 255.027 -308.047 147.217 -126.253 80.3626 -130.425 482.162 PRESSAVG: 46656000 -1.88423 18.3741 72.0938 18.3741 22.2169 65.8459 72.0938 65.8459 -23.2733 GPRESSAVG: 46656000 -0.760134 18.0172 70.0824 18.8749 22.916 66.6328 70.0412 67.0424 -25.1725 TIMING: 46656000 CPU: 49192.1, 0.00894021/step Wall: 49192.1, 0.00894021/step, 8.30446 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46656000 1876.6818 10350.5773 6882.2859 82.5746 -67706.8983 -521.4710 0.0000 0.0000 22075.6078 -26960.6420 311.9616 -49036.2498 -26794.0048 310.9275 192.1764 199.8013 311647.5246 -0.9802 -1.0055 PRESSURE: 46656500 -447.778 -64.7546 212.348 -64.7546 -127.643 226.185 212.348 226.185 478.648 GPRESSURE: 46656500 -388.446 -100.881 191.26 -39.4132 -178.495 300.523 356.195 176.94 524.445 PRESSAVG: 46656500 43.6461 -53.9908 2.40298 -53.9908 24.7882 24.8716 2.40298 24.8716 19.9598 GPRESSAVG: 46656500 43.7564 -53.1673 2.32817 -52.0473 27.2888 24.2515 2.96118 25.4326 20.6164 TIMING: 46656500 CPU: 49196.5, 0.00888486/step Wall: 49196.5, 0.00888486/step, 8.25181 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46656500 1880.6996 10341.9975 6855.2729 74.7379 -67483.7417 -703.7726 0.0000 0.0000 21978.6817 -27056.1246 310.5918 -49034.8063 -26880.2367 311.4729 -32.2574 -14.1655 312084.0358 29.4647 30.5538 LDB: ============= START OF LOAD BALANCING ============== 49198.5 LDB: ============== END OF LOAD BALANCING =============== 49198.5 LDB: =============== DONE WITH MIGRATION ================ 49198.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49198.8 LDB: Largest compute 143 load 0.039836 is 13.3% of average load 0.299492 LDB: Average compute 0.011323 is 3.8% of average load 0.299492 LDB: TIME 49198.8 LOAD: AVG 0.299492 MAX 0.324375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49198.8 LOAD: AVG 0.299492 MAX 0.324375 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49198.8 LOAD: AVG 0.299492 MAX 0.316935 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49198.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49198.8 PRESSURE: 46657000 383.272 100.488 368.847 100.488 -121.529 -112.043 368.847 -112.043 797.297 GPRESSURE: 46657000 332.908 66.3191 116.344 64.1459 9.99178 -119.333 351.184 -57.0176 737.875 PRESSAVG: 46657000 2.69257 21.8972 41.9682 21.8972 -18.3216 -4.27899 41.9682 -4.27899 17.4012 GPRESSAVG: 46657000 2.81262 22.3241 40.9799 21.9832 -17.745 -4.78056 42.9663 -3.13806 18.4795 TIMING: 46657000 CPU: 49201, 0.00889625/step Wall: 49201, 0.00889625/step, 8.26116 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46657000 1831.7132 10361.1486 6856.7936 71.0048 -67556.1859 -671.7916 0.0000 0.0000 22245.8590 -26861.4583 314.3675 -49107.3173 -26683.3882 311.8313 353.0133 360.2581 311171.5854 0.5907 1.1823 PRESSURE: 46657500 -516.712 -208.799 208.167 -208.799 -847.28 44.2337 208.167 44.2337 -7.15159 GPRESSURE: 46657500 -408.236 -188.47 165.918 -175.982 -781.215 52.179 70.2561 203.42 -123.923 PRESSAVG: 46657500 -13.404 -48.6554 -18.5333 -48.6554 71.0969 33.3644 -18.5333 33.3644 -15.2531 GPRESSAVG: 46657500 -11.6833 -46.0483 -18.7771 -48.4471 70.1179 32.5918 -18.7775 34.0058 -16.5764 TIMING: 46657500 CPU: 49205.4, 0.00891374/step Wall: 49205.4, 0.00891374/step, 8.27616 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46657500 1885.1753 10353.9404 6893.5279 85.3644 -67689.8950 -619.9888 0.0000 0.0000 22048.3713 -27043.5045 311.5767 -49091.8758 -26868.2982 311.8026 -457.0481 -437.7913 310678.0650 14.1466 13.9527 PRESSURE: 46658000 -800.185 311.021 -47.313 311.021 75.178 -118.389 -47.313 -118.389 -121.765 GPRESSURE: 46658000 -646.956 431.687 -146.076 115.564 30.3158 -93.9003 -161.651 2.77409 -237.183 PRESSAVG: 46658000 -65.5893 -8.38326 -11.7864 -8.38326 20.8566 13.5487 -11.7864 13.5487 -5.55875 GPRESSAVG: 46658000 -64.8421 -8.57584 -10.9149 -6.93143 20.656 13.8307 -11.5402 14.2011 -5.39505 TIMING: 46658000 CPU: 49209.9, 0.00888176/step Wall: 49209.9, 0.00888176/step, 8.24523 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46658000 1878.9974 10320.2041 6819.2703 77.2225 -67776.4750 -584.3897 0.0000 0.0000 21973.0329 -27292.1375 310.5120 -49265.1704 -27121.3809 311.3132 -282.2572 -284.6076 310978.6861 -16.7638 -16.5270 LDB: ============= START OF LOAD BALANCING ============== 49212.7 LDB: ============== END OF LOAD BALANCING =============== 49212.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49212.7 LDB: ============= START OF LOAD BALANCING ============== 49213.1 LDB: Largest compute 280 load 0.040852 is 13.5% of average load 0.302385 LDB: Average compute 0.011361 is 3.8% of average load 0.302385 LDB: TIME 49213.1 LOAD: AVG 0.302385 MAX 0.327869 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49213.1 LOAD: AVG 0.302385 MAX 0.327869 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49213.1 LOAD: AVG 0.302385 MAX 0.320127 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49213.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49213.1 PRESSURE: 46658500 -56.1034 -75.165 -63.5958 -75.165 414.304 -153.972 -63.5958 -153.972 4.87187 GPRESSURE: 46658500 116.702 49.7852 -163.593 -17.9705 338.253 -330.341 50.0856 -8.0325 -17.0096 PRESSAVG: 46658500 -33.2735 -41.4494 38.0218 -41.4494 70.6623 -45.8072 38.0218 -45.8072 -3.33966 GPRESSAVG: 46658500 -34.7083 -43.7413 37.6607 -41.9612 71.4423 -44.7501 38.5071 -46.0023 -2.83787 TIMING: 46658500 CPU: 49214.3, 0.00889499/step Wall: 49214.3, 0.00889499/step, 8.25628 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46658500 1883.8351 10278.5404 6884.2006 77.3194 -68144.7984 -452.9290 0.0000 0.0000 21875.9841 -27597.8478 309.1406 -49473.8319 -27428.0793 309.9589 121.0243 145.9818 308468.5668 11.3497 11.2987 PRESSURE: 46659000 364.354 39.574 -318.619 39.574 590.262 459.142 -318.619 459.142 96.6969 GPRESSURE: 46659000 457.711 28.7436 -551.43 81.9063 633.56 347.395 -248.43 472.261 36.4978 PRESSAVG: 46659000 -47.8763 -84.1596 -8.18069 -84.1596 -3.12625 17.7117 -8.18069 17.7117 15.8741 GPRESSAVG: 46659000 -47.4495 -84.9707 -9.13668 -82.8817 -2.57244 17.5542 -8.47692 20.1768 15.4097 TIMING: 46659000 CPU: 49218.8, 0.00890228/step Wall: 49218.8, 0.00890229/step, 8.26182 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46659000 1891.5820 10510.1121 6853.0035 81.1217 -67863.5760 -589.3325 0.0000 0.0000 21726.1117 -27390.9775 307.0227 -49117.0892 -27228.9175 308.5501 350.4374 375.9228 309228.5961 -11.7095 -11.5374 PRESSURE: 46659500 -285.201 -190.194 -101.539 -190.194 134.954 -144.419 -101.539 -144.419 140.56 GPRESSURE: 46659500 -315.269 -391.769 -127.97 20.101 283.399 -188.67 -175.533 42.0784 134.029 PRESSAVG: 46659500 57.9076 -13.0834 -11.2992 -13.0834 47.7885 -5.97944 -11.2992 -5.97944 -3.54092 GPRESSAVG: 46659500 57.9011 -12.5559 -10.0906 -13.2553 48.1087 -4.6186 -10.7145 -7.05902 -4.82535 TIMING: 46659500 CPU: 49223.2, 0.00892485/step Wall: 49223.2, 0.00892485/step, 8.28152 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46659500 1899.0142 10399.6361 6857.0401 80.5603 -67975.1453 -553.0421 0.0000 0.0000 22045.6451 -27246.2915 311.5381 -49291.9367 -27071.5066 310.1718 -3.2289 34.0530 309489.8408 34.0517 33.7282 LDB: ============= START OF LOAD BALANCING ============== 49227 LDB: ============== END OF LOAD BALANCING =============== 49227 LDB: =============== DONE WITH MIGRATION ================ 49227 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49227.3 LDB: Largest compute 111 load 0.038486 is 12.8% of average load 0.300412 LDB: Average compute 0.011337 is 3.8% of average load 0.300412 LDB: TIME 49227.3 LOAD: AVG 0.300412 MAX 0.323766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49227.3 LOAD: AVG 0.300412 MAX 0.323766 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49227.3 LOAD: AVG 0.300412 MAX 0.318164 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49227.3 LDB: =============== DONE WITH MIGRATION ================ 49227.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46660000 WRITING COORDINATES TO RESTART FILE AT STEP 46660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46660000 884.85 489.85 -111.767 489.85 55.1784 -371.416 -111.767 -371.416 -239.423 GPRESSURE: 46660000 847.456 317.268 -92.1773 480.113 -30.0217 -133.19 -194.293 -246.809 -129.145 PRESSAVG: 46660000 2.38246 -15.5589 22.7693 -15.5589 -4.98462 -76.8811 22.7693 -76.8811 -12.3133 GPRESSAVG: 46660000 1.67536 -17.4764 20.7171 -16.6874 -6.92942 -75.8103 22.269 -76.3292 -11.411 TIMING: 46660000 CPU: 49227.7, 0.00893318/step Wall: 49227.7, 0.00893318/step, 8.288 hours remaining, 3762.992188 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: 46660000 1877.2361 10426.9413 6851.4263 80.9789 -67643.8526 -732.3557 0.0000 0.0000 21832.5291 -27307.0966 308.5265 -49139.6257 -27137.9639 311.3381 233.5352 229.4299 310736.3672 -4.9718 -5.5550 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46660000 PRESSURE: 46660500 430.433 494.1 342.888 494.1 104.656 67.5879 342.888 67.5879 -487.192 GPRESSURE: 46660500 325.213 525.508 384.649 666.09 267.394 -44.184 186.82 38.0003 -535.318 PRESSAVG: 46660500 35.2586 67.9885 -58.6564 67.9885 -48.6548 -52.8986 -58.6564 -52.8986 -0.0830311 GPRESSAVG: 46660500 35.362 68.1802 -55.341 71.0096 -48.0869 -52.4305 -59.8994 -51.9878 0.386005 TIMING: 46660500 CPU: 49232.2, 0.00890754/step Wall: 49232.2, 0.00890753/step, 8.26298 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46660500 1895.2587 10416.5758 6868.0296 74.3378 -67807.3889 -678.4865 0.0000 0.0000 21837.3979 -27394.2757 308.5953 -49231.6736 -27213.6204 310.5675 15.9656 19.0963 311249.1475 -4.4931 -4.1130 PRESSURE: 46661000 -51.5769 5.65679 -132.062 5.65679 309.592 -732.077 -132.062 -732.077 -381.195 GPRESSURE: 46661000 74.8062 70.2041 -104.832 361.241 252.204 -602.376 0.916717 -916.78 -326.527 PRESSAVG: 46661000 13.2719 -15.3078 -14.0137 -15.3078 0.672289 -60.061 -14.0137 -60.061 16.1191 GPRESSAVG: 46661000 14.2582 -15.0325 -12.0027 -15.5374 -0.874164 -60.6588 -14.2441 -63.1279 15.6416 TIMING: 46661000 CPU: 49236.6, 0.00891917/step Wall: 49236.6, 0.00891917/step, 8.27253 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46661000 1892.9300 10402.4011 6828.3916 87.4685 -67940.8072 -668.6634 0.0000 0.0000 21907.5940 -27490.6853 309.5873 -49398.2793 -27320.7881 309.3546 -41.0602 0.1611 308538.3378 10.0211 9.6752 LDB: ============= START OF LOAD BALANCING ============== 49241.2 LDB: ============== END OF LOAD BALANCING =============== 49241.2 LDB: =============== DONE WITH MIGRATION ================ 49241.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49241.6 LDB: Largest compute 111 load 0.039856 is 13.3% of average load 0.300571 LDB: Average compute 0.011338 is 3.8% of average load 0.300571 LDB: TIME 49241.6 LOAD: AVG 0.300571 MAX 0.325054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49241.6 LOAD: AVG 0.300571 MAX 0.325054 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49241.6 LOAD: AVG 0.300571 MAX 0.318311 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49241.6 LDB: =============== DONE WITH MIGRATION ================ 49241.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46661500 586.794 -198.883 -78.1718 -198.883 4.08567 249.749 -78.1718 249.749 -297.118 GPRESSURE: 46661500 597.03 -296.51 -126.648 18.4384 57.359 176.129 -31.9133 125.239 -332.414 PRESSAVG: 46661500 56.3209 31.7646 -96.0185 31.7646 14.9373 -46.0115 -96.0185 -46.0115 -19.6868 GPRESSAVG: 46661500 55.2479 33.1157 -96.6041 34.1706 15.2518 -47.6591 -92.9205 -44.8944 -19.1363 TIMING: 46661500 CPU: 49241.1, 0.00891412/step Wall: 49241.1, 0.00891412/step, 8.26661 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46661500 1841.1768 10302.0660 6826.5047 82.6374 -67642.8129 -743.9058 0.0000 0.0000 21957.5746 -27376.7593 310.2936 -49334.3338 -27204.1036 309.0965 97.9207 107.3249 311869.6877 17.1905 17.1211 PRESSURE: 46662000 -189.814 -630.561 -316.095 -630.561 -299.173 76.3326 -316.095 76.3326 -61.4863 GPRESSURE: 46662000 -322.273 -608.839 -269.021 -550.646 -154.554 273.783 -442.97 161.283 -13.3158 PRESSAVG: 46662000 -20.9413 -24.2087 -75.9463 -24.2087 -7.21859 20.5767 -75.9463 20.5767 25.7478 GPRESSAVG: 46662000 -21.7815 -23.4414 -79.6094 -26.6757 -5.99243 22.5522 -77.8092 18.6261 25.1598 TIMING: 46662000 CPU: 49245.5, 0.00891714/step Wall: 49245.5, 0.00891714/step, 8.26817 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46662000 1883.4351 10456.1597 6853.1359 84.4452 -67675.7516 -748.8692 0.0000 0.0000 22135.8974 -27011.5474 312.8135 -49147.4447 -26845.3714 310.7720 -183.4911 -163.3809 310687.1949 -0.8040 -0.8714 PRESSURE: 46662500 282.044 -179.067 137.682 -179.067 -35.9348 -370.444 137.682 -370.444 -266.05 GPRESSURE: 46662500 322.154 -14.1369 103.919 -110.147 37.2208 -290.494 -127.259 -292.044 -355.323 PRESSAVG: 46662500 62.9475 -42.3092 -35.3749 -42.3092 -53.4266 5.81201 -35.3749 5.81201 10.8032 GPRESSAVG: 46662500 63.6329 -42.5194 -36.7044 -43.4781 -53.9488 6.80369 -36.9999 3.65019 11.6353 TIMING: 46662500 CPU: 49250, 0.00891063/step Wall: 49250, 0.00891063/step, 8.2609 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46662500 1838.8913 10278.0789 6837.4466 79.7281 -67572.2201 -685.5823 0.0000 0.0000 21841.4876 -27382.1699 308.6531 -49223.6575 -27204.5996 311.4073 -6.6468 1.3505 311487.0347 6.7747 7.1065 LDB: ============= START OF LOAD BALANCING ============== 49255.5 LDB: ============== END OF LOAD BALANCING =============== 49255.5 LDB: =============== DONE WITH MIGRATION ================ 49255.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49255.9 LDB: Largest compute 111 load 0.038216 is 12.7% of average load 0.301177 LDB: Average compute 0.011377 is 3.8% of average load 0.301177 LDB: TIME 49255.9 LOAD: AVG 0.301177 MAX 0.321687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49255.9 LOAD: AVG 0.301177 MAX 0.321687 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49255.9 LOAD: AVG 0.301177 MAX 0.318118 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49255.9 LDB: =============== DONE WITH MIGRATION ================ 49255.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46663000 9.45603 -280.448 139.86 -280.448 43.5572 24.3962 139.86 24.3962 -55.8601 GPRESSURE: 46663000 3.61813 -258.575 120.278 -361.843 -3.91769 138.124 131.594 57.7392 74.6955 PRESSAVG: 46663000 4.6071 -37.0354 -47.2561 -37.0354 0.57 -18.0606 -47.2561 -18.0606 15.1351 GPRESSAVG: 46663000 5.71827 -38.282 -47.3859 -38.2667 -1.10336 -19.1408 -46.9137 -16.9237 15.2199 TIMING: 46663000 CPU: 49254.4, 0.0089142/step Wall: 49254.4, 0.0089142/step, 8.26297 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46663000 1887.7656 10373.4747 6809.8345 90.3441 -67428.1106 -827.5279 0.0000 0.0000 21965.5500 -27128.6695 310.4063 -49094.2195 -26971.1678 309.8736 -0.9489 24.7986 310853.9026 6.7707 6.6116 PRESSURE: 46663500 -311.315 146.528 -117.837 146.528 -119.615 211.754 -117.837 211.754 -467.594 GPRESSURE: 46663500 -412.224 137.995 -241.474 -48.9635 -7.0641 411.248 -50.4062 146.304 -362.11 PRESSAVG: 46663500 -31.8911 -36.689 -9.07193 -36.689 30.1446 11.1951 -9.07193 11.1951 11.3438 GPRESSAVG: 46663500 -33.9881 -34.487 -7.43788 -35.8133 31.3155 7.50078 -9.48466 10.4049 10.229 TIMING: 46663500 CPU: 49258.9, 0.00888151/step Wall: 49258.9, 0.00888151/step, 8.23143 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46663500 1863.8722 10462.5047 6840.9074 82.0804 -67754.9758 -671.6278 0.0000 0.0000 21809.9191 -27367.3197 308.2070 -49177.2388 -27187.5114 309.5911 -299.5080 -260.4661 310565.4483 3.1991 2.5188 PRESSURE: 46664000 263.182 105.932 183.382 105.932 -178.866 -132.971 183.382 -132.971 91.3387 GPRESSURE: 46664000 383.131 197.295 80.0501 105.984 -133.802 38.4434 257.754 -52.6948 -10.3012 PRESSAVG: 46664000 -23.4645 14.0018 42.651 14.0018 -11.6781 10.0151 42.651 10.0151 21.89 GPRESSAVG: 46664000 -22.9752 12.3319 42.7077 12.6672 -12.6229 10.214 40.976 12.1274 20.7636 TIMING: 46664000 CPU: 49263.4, 0.00895884/step Wall: 49263.4, 0.00895884/step, 8.30186 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46664000 1862.0671 10372.4225 6910.2769 74.1243 -67617.2701 -639.4534 0.0000 0.0000 21785.6216 -27252.2110 307.8636 -49037.8326 -27081.9995 309.7285 58.5517 79.6760 311349.2817 -4.4175 -4.9448 PRESSURE: 46664500 -695.291 295.6 -265.984 295.6 -492.483 -33.4795 -265.984 -33.4795 -1372.37 GPRESSURE: 46664500 -526.817 68.0217 -281.088 79.3624 -695.393 18.9579 -85.1054 -10.6706 -1279.33 PRESSAVG: 46664500 3.679 48.2691 30.5543 48.2691 1.71012 -10.5028 30.5543 -10.5028 -25.6449 GPRESSAVG: 46664500 1.68677 47.9538 30.3502 46.8657 1.28243 -9.27525 34.2303 -13.73 -25.3256 TIMING: 46664500 CPU: 49267.8, 0.00894625/step Wall: 49267.8, 0.00894625/step, 8.28895 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46664500 1840.8011 10442.4070 6816.1534 79.5861 -67086.8013 -1031.5800 0.0000 0.0000 21900.0762 -27039.3574 309.4810 -48939.4336 -26867.4056 310.8506 -853.3816 -833.8467 311314.6179 -6.7519 -7.4521 LDB: ============= START OF LOAD BALANCING ============== 49269.8 LDB: ============== END OF LOAD BALANCING =============== 49269.8 LDB: =============== DONE WITH MIGRATION ================ 49269.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49270.1 LDB: Largest compute 109 load 0.035422 is 11.8% of average load 0.300474 LDB: Average compute 0.011347 is 3.8% of average load 0.300474 LDB: TIME 49270.1 LOAD: AVG 0.300474 MAX 0.323166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49270.1 LOAD: AVG 0.300474 MAX 0.323166 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49270.1 LOAD: AVG 0.300474 MAX 0.318488 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49270.1 LDB: =============== DONE WITH MIGRATION ================ 49270.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46665000 WRITING COORDINATES TO RESTART FILE AT STEP 46665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46665000 -220.827 -17.3305 -32.5393 -17.3305 -440.99 425.977 -32.5393 425.977 308.581 GPRESSURE: 46665000 -200.718 18.5354 88.9924 54.5267 -264.203 294.51 61.6368 326.005 156.439 PRESSAVG: 46665000 38.8162 26.1559 36.6921 26.1559 3.7093 47.4327 36.6921 47.4327 -34.2595 GPRESSAVG: 46665000 40.7115 26.6934 36.0171 27.7645 2.88819 47.2386 36.4554 49.2901 -33.7073 TIMING: 46665000 CPU: 49272.3, 0.00893801/step Wall: 49272.3, 0.00893801/step, 8.28007 hours remaining, 3762.992188 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: 46665000 1894.1290 10385.7851 6837.9146 85.8309 -67464.8566 -822.0546 0.0000 0.0000 22105.6224 -26977.6292 312.3857 -49083.2516 -26804.5183 310.6298 -117.7456 -102.8276 310479.4823 2.7553 3.2975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46665000 PRESSURE: 46665500 764.864 -242.79 -52.9759 -242.79 364.135 -101.02 -52.9759 -101.02 -267.854 GPRESSURE: 46665500 752.238 -269.767 -70.75 -105.179 281.475 -267.781 -117.439 -158.861 -162.919 PRESSAVG: 46665500 59.5795 -29.147 41.5038 -29.147 8.1615 -14.1786 41.5038 -14.1786 -27.7472 GPRESSAVG: 46665500 57.1731 -30.9617 41.3685 -28.3865 9.86373 -13.1848 42.4267 -14.0984 -27.0669 TIMING: 46665500 CPU: 49276.8, 0.00895759/step Wall: 49276.8, 0.00895759/step, 8.29697 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46665500 1896.5091 10418.9231 6856.3462 77.2049 -67760.6811 -607.6604 0.0000 0.0000 22154.8104 -26964.5478 313.0808 -49119.3582 -26785.4989 311.7567 287.0484 290.2647 310226.5235 13.3313 13.3233 PRESSURE: 46666000 506.254 -142.314 485.173 -142.314 78.9312 -70.5598 485.173 -70.5598 -995.19 GPRESSURE: 46666000 327.492 -64.7878 462.042 -170.921 242.988 -23.5634 444.122 -103.701 -881.192 PRESSAVG: 46666000 44.3577 -26.6716 -36.4898 -26.6716 -22.7824 5.72423 -36.4898 5.72423 3.95596 GPRESSAVG: 46666000 45.1881 -26.9377 -35.2901 -24.7917 -22.5343 5.9539 -36.8956 4.6047 5.80765 TIMING: 46666000 CPU: 49281.3, 0.00894446/step Wall: 49281.3, 0.00894446/step, 8.28357 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46666000 1889.8042 10327.4601 6844.0370 86.0813 -67845.0509 -599.8637 0.0000 0.0000 21896.6210 -27400.9109 309.4322 -49297.5319 -27229.9044 310.7841 -136.6683 -103.5703 310001.4740 8.5104 9.4872 LDB: ============= START OF LOAD BALANCING ============== 49284.1 LDB: ============== END OF LOAD BALANCING =============== 49284.1 LDB: =============== DONE WITH MIGRATION ================ 49284.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49284.5 LDB: Largest compute 2532 load 0.038528 is 12.7% of average load 0.302403 LDB: Average compute 0.011439 is 3.8% of average load 0.302403 LDB: TIME 49284.5 LOAD: AVG 0.302403 MAX 0.331545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49284.5 LOAD: AVG 0.302403 MAX 0.331545 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49284.5 LOAD: AVG 0.302403 MAX 0.320073 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49284.5 LDB: =============== DONE WITH MIGRATION ================ 49284.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46666500 -32.8284 -154.141 23.2129 -154.141 185.974 75.8397 23.2129 75.8397 160.312 GPRESSURE: 46666500 46.9793 -108.911 -84.4166 42.8737 -4.2339 40.4435 -1.07182 260.125 365.704 PRESSAVG: 46666500 19.4364 -60.8908 -3.14451 -60.8908 -2.13359 10.6354 -3.14451 10.6354 -1.1002 GPRESSAVG: 46666500 20.8617 -58.9545 -2.9249 -62.5871 -2.70825 10.1358 -1.52827 12.5889 -2.03818 TIMING: 46666500 CPU: 49285.7, 0.00896401/step Wall: 49285.7, 0.00896401/step, 8.30042 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46666500 1836.5272 10207.9677 6845.2181 71.0317 -67564.9405 -768.7144 0.0000 0.0000 21852.9553 -27519.9549 308.8151 -49372.9102 -27353.3482 308.1987 104.4858 136.1497 311537.9133 5.4009 5.3718 PRESSURE: 46667000 -447.762 168.087 7.15934 168.087 -47.1421 288.704 7.15934 288.704 -307.754 GPRESSURE: 46667000 -351.252 222.429 239.369 311.282 -7.09302 212.11 -72.8198 154.881 -406.43 PRESSAVG: 46667000 43.2339 1.78352 -33.9407 1.78352 28.1836 24.1993 -33.9407 24.1993 17.7066 GPRESSAVG: 46667000 43.5904 3.55503 -34.8809 1.41156 28.1783 26.1735 -32.8336 21.7947 16.4769 TIMING: 46667000 CPU: 49290.2, 0.00891268/step Wall: 49290.2, 0.00891268/step, 8.25166 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46667000 1908.2409 10297.1873 6808.6773 88.8449 -67878.1179 -639.0233 0.0000 0.0000 21852.9608 -27561.2300 308.8152 -49414.1909 -27390.6053 308.8701 -267.5524 -254.9250 308890.8641 29.7080 29.4152 PRESSURE: 46667500 -168.927 25.6077 -181.314 25.6077 -315.612 -202.534 -181.314 -202.534 -297.785 GPRESSURE: 46667500 -49.4063 -110.185 -269.042 -41.1525 -272.734 -236.316 -78.8 -83.5113 -347.803 PRESSAVG: 46667500 -0.850512 -13.69 0.779985 -13.69 -58.6378 -41.4577 0.779985 -41.4577 -13.0739 GPRESSAVG: 46667500 -1.71215 -14.3735 -0.577806 -12.5283 -58.2754 -40.7494 1.5047 -41.5355 -13.3853 TIMING: 46667500 CPU: 49294.7, 0.00890382/step Wall: 49294.7, 0.00890382/step, 8.24222 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46667500 1798.9517 10217.9414 6792.0075 75.1813 -67736.1305 -635.1179 0.0000 0.0000 22043.9483 -27443.2183 311.5142 -49487.1666 -27261.9919 308.6935 -260.7749 -223.3144 310006.9127 -24.1874 -24.4576 LDB: ============= START OF LOAD BALANCING ============== 49298.4 LDB: ============== END OF LOAD BALANCING =============== 49298.4 LDB: =============== DONE WITH MIGRATION ================ 49298.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49298.7 LDB: Largest compute 2615 load 0.037637 is 12.5% of average load 0.300401 LDB: Average compute 0.011343 is 3.8% of average load 0.300401 LDB: TIME 49298.7 LOAD: AVG 0.300401 MAX 0.32183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49298.7 LOAD: AVG 0.300401 MAX 0.32183 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49298.7 LOAD: AVG 0.300401 MAX 0.317883 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49298.7 LDB: =============== DONE WITH MIGRATION ================ 49298.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46668000 -803.489 94.8098 221.742 94.8098 -171.489 497.384 221.742 497.384 424.449 GPRESSURE: 46668000 -648.513 202.624 135.229 142.744 -97.9823 479.779 86.1172 432.979 319.406 PRESSAVG: 46668000 -40.4719 -5.78192 -29.881 -5.78192 38.8873 2.17898 -29.881 2.17898 -14.987 GPRESSAVG: 46668000 -42.5066 -6.86136 -29.2891 -4.06562 36.8616 3.73267 -31.6196 2.26875 -14.513 TIMING: 46668000 CPU: 49299.1, 0.0089017/step Wall: 49299.1, 0.0089017/step, 8.23902 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46668000 1826.5797 10354.2904 6837.9682 94.0496 -67702.6915 -708.4801 0.0000 0.0000 21806.5348 -27491.7489 308.1592 -49298.2837 -27318.9807 309.2399 -183.5099 -142.3632 310782.3723 -5.5239 -6.7193 PRESSURE: 46668500 72.5216 90.8626 23.9297 90.8626 548.25 206.745 23.9297 206.745 25.1068 GPRESSURE: 46668500 42.272 187.441 -27.0899 -20.7269 485.722 195.64 -122.612 -98.6451 180.481 PRESSAVG: 46668500 -42.4143 63.5211 28.7317 63.5211 -4.91315 -62.7548 28.7317 -62.7548 3.38679 GPRESSAVG: 46668500 -42.0684 64.1776 29.5751 60.7855 -5.71359 -60.3671 29.1383 -63.0249 2.57706 TIMING: 46668500 CPU: 49303.5, 0.00887823/step Wall: 49303.5, 0.00887823/step, 8.21606 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46668500 1806.3677 10490.8506 6822.1951 76.7608 -67815.0465 -626.4557 0.0000 0.0000 21875.0829 -27370.2452 309.1278 -49245.3281 -27193.7269 309.4612 215.2928 236.1584 310150.9233 -14.6469 -15.0683 PRESSURE: 46669000 -285.614 -180.742 78.8313 -180.742 -194.75 161.727 78.8313 161.727 37.0688 GPRESSURE: 46669000 -226.369 -116.881 62.4618 -126.691 -141.747 17.3547 -20.4809 124.307 53.4019 PRESSAVG: 46669000 -43.6697 39.4562 2.40566 39.4562 -11.6706 -6.06124 2.40566 -6.06124 18.6599 GPRESSAVG: 46669000 -43.5067 38.5252 0.125011 38.8661 -6.83461 -8.11165 3.784 -5.22244 18.3919 TIMING: 46669000 CPU: 49308, 0.00901159/step Wall: 49308, 0.00901159/step, 8.33823 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46669000 1881.7147 10379.9834 6828.9239 90.4509 -67958.3073 -608.0773 0.0000 0.0000 21885.8845 -27499.4271 309.2805 -49385.3116 -27325.9300 309.3816 -147.7652 -104.9046 309938.5650 -12.2268 -10.6498 LDB: ============= START OF LOAD BALANCING ============== 49312.7 LDB: ============== END OF LOAD BALANCING =============== 49312.7 LDB: =============== DONE WITH MIGRATION ================ 49312.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49313 LDB: Largest compute 280 load 0.038984 is 13.0% of average load 0.300736 LDB: Average compute 0.011358 is 3.8% of average load 0.300736 LDB: TIME 49313 LOAD: AVG 0.300736 MAX 0.330068 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49313 LOAD: AVG 0.300736 MAX 0.330068 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49313 LOAD: AVG 0.300736 MAX 0.318687 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49313 LDB: =============== DONE WITH MIGRATION ================ 49313 Info: useSync: 1 useProxySync: 0 PRESSURE: 46669500 39.5242 -17.7959 -312.33 -17.7959 36.284 27.2867 -312.33 27.2867 354.005 GPRESSURE: 46669500 50.9242 235.959 -372.118 73.5095 74.6256 113.024 -106.723 -84.3002 377.566 PRESSAVG: 46669500 -24.9605 -16.8058 -19.111 -16.8058 -1.95078 -23.7478 -19.111 -23.7478 5.86772 GPRESSAVG: 46669500 -22.4688 -15.0691 -19.0467 -17.5307 -2.77752 -22.8867 -20.4387 -23.9884 8.44771 TIMING: 46669500 CPU: 49312.5, 0.00897856/step Wall: 49312.5, 0.00897856/step, 8.30642 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46669500 1872.0832 10258.2911 6902.6506 95.2533 -67476.4659 -701.5928 0.0000 0.0000 21695.7479 -27354.0326 306.5936 -49049.7805 -27187.7971 308.7927 143.2711 167.7054 312505.3384 -7.0145 -5.5996 WRITING COORDINATES TO DCD FILE AT STEP 46670000 WRITING COORDINATES TO RESTART FILE AT STEP 46670000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46670000 -214.953 220.093 -25.2098 220.093 -78.856 -4.73428 -25.2098 -4.73428 -334.481 GPRESSURE: 46670000 2.15957 260.836 53.8205 72.6512 -89.0418 29.4345 132.961 -22.4364 -479.113 PRESSAVG: 46670000 50.915 8.44053 4.49577 8.44053 2.47405 -28.6906 4.49577 -28.6906 9.21098 GPRESSAVG: 46670000 51.6286 4.88349 4.51764 10.2841 0.517111 -30.6576 4.49132 -29.1938 11.6431 TIMING: 46670000 CPU: 49317, 0.00890324/step Wall: 49317, 0.00890324/step, 8.2355 hours remaining, 3762.992188 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: 46670000 1875.3780 10389.5680 6827.2438 82.9392 -67656.3651 -744.4234 0.0000 0.0000 21925.9069 -27299.7526 309.8461 -49225.6595 -27137.8412 309.6066 -209.4302 -188.6652 311466.9428 20.8667 21.2629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46670000 WRITING VELOCITIES TO RESTART FILE AT STEP 46670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46670500 -240.511 271.979 -162.11 271.979 217.705 -404.7 -162.11 -404.7 69.74 GPRESSURE: 46670500 -168.747 347.625 -251.708 474.11 251.451 -290.447 24.0932 -465.142 74.3192 PRESSAVG: 46670500 -28.7181 53.5241 24.2384 53.5241 5.17979 31.9923 24.2384 31.9923 23.6054 GPRESSAVG: 46670500 -29.5376 53.6293 24.9413 54.2347 6.47653 33.1137 24.1256 30.6975 21.7303 TIMING: 46670500 CPU: 49321.5, 0.00911651/step Wall: 49321.5, 0.00911651/step, 8.43151 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46670500 1840.7252 10314.9905 6835.1460 86.5045 -67750.6839 -566.8636 0.0000 0.0000 22157.2480 -27082.9332 313.1153 -49240.1812 -26911.8565 310.7889 15.6446 52.3411 309654.1906 0.0224 -0.4436 LDB: ============= START OF LOAD BALANCING ============== 49327.1 LDB: ============== END OF LOAD BALANCING =============== 49327.1 LDB: =============== DONE WITH MIGRATION ================ 49327.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49327.5 LDB: Largest compute 2616 load 0.038765 is 12.9% of average load 0.301343 LDB: Average compute 0.011370 is 3.8% of average load 0.301343 LDB: TIME 49327.5 LOAD: AVG 0.301343 MAX 0.334456 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49327.5 LOAD: AVG 0.301343 MAX 0.334456 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49327.5 LOAD: AVG 0.301343 MAX 0.319317 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49327.5 LDB: =============== DONE WITH MIGRATION ================ 49327.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46671000 -492.758 -104.481 -295.113 -104.481 -908.528 180.087 -295.113 180.087 115.33 GPRESSURE: 46671000 -478.701 -198.439 -215.518 45.2955 -973.881 327.953 -316.334 179.229 210.946 PRESSAVG: 46671000 -7.56132 43.9785 13.3512 43.9785 21.4625 -27.1205 13.3512 -27.1205 -7.66918 GPRESSAVG: 46671000 -6.96132 41.6198 13.1712 43.8629 21.5544 -27.3255 14.06 -26.3174 -8.70524 TIMING: 46671000 CPU: 49326.1, 0.0090118/step Wall: 49326.1, 0.0090118/step, 8.33341 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46671000 1879.2464 10429.9825 6818.2683 86.8509 -67560.4663 -765.1456 0.0000 0.0000 22031.3265 -27079.9373 311.3358 -49111.2638 -26913.2935 311.1967 -428.6522 -413.8786 311093.7323 2.0773 1.9626 PRESSURE: 46671500 -501.674 327.114 -71.7613 327.114 -139.731 27.86 -71.7613 27.86 173.609 GPRESSURE: 46671500 -393.603 458.97 -195.254 385.38 -170.638 33.5101 88.3204 -90.3399 174.255 PRESSAVG: 46671500 19.5719 15.8349 3.34515 15.8349 -5.53724 31.7224 3.34515 31.7224 19.6317 GPRESSAVG: 46671500 21.3164 14.5672 1.65525 16.4792 -4.75797 34.2224 3.0449 31.527 18.7016 TIMING: 46671500 CPU: 49330.5, 0.00892257/step Wall: 49330.5, 0.00892257/step, 8.24966 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46671500 1824.7852 10373.8988 6849.0420 84.4121 -67760.2567 -630.3140 0.0000 0.0000 21890.7618 -27367.6708 309.3494 -49258.4326 -27196.4080 310.4693 -155.9319 -129.9954 312231.6715 11.2221 11.7533 PRESSURE: 46672000 225.405 130.661 263.617 130.661 -219.215 -112.18 263.617 -112.18 9.27077 GPRESSURE: 46672000 200.576 -62.8727 202.39 232.556 -204.325 -165.208 245.913 -164.034 116.189 PRESSAVG: 46672000 -52.3795 56.347 -30.3827 56.347 61.9847 45.5278 -30.3827 45.5278 19.9406 GPRESSAVG: 46672000 -52.5238 57.9416 -30.4935 54.6644 61.7369 44.9591 -27.3819 49.4154 20.6926 TIMING: 46672000 CPU: 49335, 0.00888235/step Wall: 49335, 0.00888235/step, 8.21124 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46672000 1883.2986 10251.1925 6904.5767 70.4367 -67671.4563 -668.7523 0.0000 0.0000 21683.6809 -27547.0231 306.4230 -49230.7040 -27380.0484 309.1360 5.1536 37.4799 311248.1217 9.8486 9.9686 PRESSURE: 46672500 -421.391 -162.049 606.233 -162.049 -547.273 271.621 606.233 271.621 -256.104 GPRESSURE: 46672500 -418.734 -213.17 498.892 -137.722 -450.444 148.683 282.579 190.263 -271.618 PRESSAVG: 46672500 -13.3496 30.2872 -3.59425 30.2872 23.8028 74.434 -3.59425 74.434 -38.4972 GPRESSAVG: 46672500 -9.83333 31.2444 -3.3986 29.7639 23.839 76.0604 -3.24156 72.735 -39.613 TIMING: 46672500 CPU: 49339.4, 0.0089276/step Wall: 49339.4, 0.0089276/step, 8.25183 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46672500 1908.4829 10423.1743 6922.8649 76.6609 -67531.2702 -810.2556 0.0000 0.0000 21773.9756 -27236.3674 307.6990 -49010.3430 -27068.7167 309.3130 -408.2562 -380.2651 311274.1372 -9.3480 -8.5358 LDB: ============= START OF LOAD BALANCING ============== 49341.4 LDB: ============== END OF LOAD BALANCING =============== 49341.4 LDB: =============== DONE WITH MIGRATION ================ 49341.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49341.7 LDB: Largest compute 2469 load 0.035692 is 11.8% of average load 0.301339 LDB: Average compute 0.011343 is 3.8% of average load 0.301339 LDB: TIME 49341.7 LOAD: AVG 0.301339 MAX 0.321259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49341.7 LOAD: AVG 0.301339 MAX 0.321259 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49341.7 LOAD: AVG 0.301339 MAX 0.318597 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49341.7 LDB: =============== DONE WITH MIGRATION ================ 49341.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46673000 21.3703 -545.11 28.1286 -545.11 -394.678 25.1487 28.1286 25.1487 -220.268 GPRESSURE: 46673000 -129.082 -331.979 -22.8541 -471.443 -330.674 -44.7128 64.0319 156.811 -63.9929 PRESSAVG: 46673000 22.4012 1.43242 49.4987 1.43242 -5.37647 48.6677 49.4987 48.6677 22.595 GPRESSAVG: 46673000 22.8657 2.53883 51.0637 1.36177 -6.58906 48.8034 52.6822 49.4258 21.9365 TIMING: 46673000 CPU: 49343.9, 0.00897085/step Wall: 49343.9, 0.00897085/step, 8.29056 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46673000 1915.2258 10338.2919 6842.5797 65.9106 -67549.6412 -713.6756 0.0000 0.0000 21992.9388 -27108.3700 310.7933 -49101.3088 -26929.8671 310.1085 -197.8585 -174.5829 310821.6621 13.2066 12.7377 PRESSURE: 46673500 488.676 13.7575 460.436 13.7575 534.53 73.891 460.436 73.891 364.511 GPRESSURE: 46673500 390.844 142.907 431.099 18.5363 617.078 98.7444 292.59 -199.939 428.754 PRESSAVG: 46673500 -16.1095 33.7637 -2.97941 33.7637 1.90475 30.6375 -2.97941 30.6375 26.7267 GPRESSAVG: 46673500 -16.8296 33.5524 -3.59012 35.292 2.48383 30.2721 -6.70516 29.6338 27.0998 TIMING: 46673500 CPU: 49348.4, 0.00892085/step Wall: 49348.4, 0.00892085/step, 8.24312 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46673500 1884.7604 10242.9310 6891.7168 96.6268 -68196.9071 -349.2796 0.0000 0.0000 22257.9014 -27172.2503 314.5376 -49430.1517 -27002.4161 310.8133 462.5724 478.8920 309924.6019 4.1740 4.2513 PRESSURE: 46674000 -332.031 -157.154 86.8766 -157.154 124.505 79.5779 86.8766 79.5779 -145.876 GPRESSURE: 46674000 -139.88 -172.044 86.2023 -307.586 173.794 160.44 -124.279 -94.0035 -300.559 PRESSAVG: 46674000 -80.3541 -10.4327 3.73343 -10.4327 96.9104 61.4535 3.73343 61.4535 -17.5738 GPRESSAVG: 46674000 -76.2787 -11.0892 5.65141 -10.9427 95.5546 59.5208 3.87157 63.5407 -18.4468 TIMING: 46674000 CPU: 49352.8, 0.00895112/step Wall: 49352.8, 0.00895112/step, 8.26984 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46674000 1836.7015 10326.8050 6889.1754 84.6824 -67685.4724 -532.2508 0.0000 0.0000 21989.1919 -27091.1669 310.7404 -49080.3588 -26926.2180 310.4410 -117.8008 -88.8816 310817.6158 -0.3392 0.2764 LDB: ============= START OF LOAD BALANCING ============== 49355.7 LDB: ============== END OF LOAD BALANCING =============== 49355.7 LDB: =============== DONE WITH MIGRATION ================ 49355.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49356 LDB: Largest compute 2566 load 0.038934 is 13.0% of average load 0.300027 LDB: Average compute 0.011329 is 3.8% of average load 0.300027 LDB: TIME 49356 LOAD: AVG 0.300027 MAX 0.325078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49356 LOAD: AVG 0.300027 MAX 0.325078 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49356 LOAD: AVG 0.300027 MAX 0.318028 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49356 LDB: =============== DONE WITH MIGRATION ================ 49356 Info: useSync: 1 useProxySync: 0 PRESSURE: 46674500 233.325 -28.5642 259.345 -28.5642 832.859 0.354617 259.345 0.354618 263.4 GPRESSURE: 46674500 266.651 -165.269 135.536 5.41824 858.33 -51.5552 150.884 -293.223 314.592 PRESSAVG: 46674500 -55.1547 5.90236 8.58288 5.90236 60.5337 -27.5878 8.58288 -27.5878 2.22087 GPRESSAVG: 46674500 -55.6799 4.42372 9.89739 7.78921 60.3476 -26.0331 10.1819 -28.2054 2.83758 TIMING: 46674500 CPU: 49357.3, 0.00892335/step Wall: 49357.3, 0.00892335/step, 8.24294 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46674500 1867.0462 10299.1172 6931.5305 87.1382 -67572.3158 -607.7114 0.0000 0.0000 21914.2662 -27080.9290 309.6816 -48995.1953 -26908.8356 310.2690 443.1948 479.8579 310368.5846 2.5333 2.5018 WRITING COORDINATES TO DCD FILE AT STEP 46675000 WRITING COORDINATES TO RESTART FILE AT STEP 46675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46675000 -74.4273 -340.753 -56.2728 -340.753 -45.7175 -171.126 -56.2728 -171.126 208.126 GPRESSURE: 46675000 55.9919 -436.513 -149.061 -172.618 -25.8031 -191.023 -23.8868 -161.21 189.896 PRESSAVG: 46675000 -24.3825 48.7357 30.0864 48.7357 21.1216 -58.6831 30.0864 -58.6831 -16.8021 GPRESSAVG: 46675000 -22.6535 49.9382 29.156 46.4847 18.9727 -58.8689 28.2425 -62.2758 -14.8563 TIMING: 46675000 CPU: 49361.8, 0.00892286/step Wall: 49361.8, 0.00892286/step, 8.24125 hours remaining, 3762.992188 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: 46675000 1850.9268 10245.8382 6894.9885 72.5006 -67897.2404 -423.1620 0.0000 0.0000 22055.6087 -27200.5396 311.6789 -49256.1484 -27017.1166 310.1669 29.3272 73.3615 311686.2713 -6.6877 -6.1790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46675000 PRESSURE: 46675500 -20.0053 -81.5599 -129.979 -81.5599 -402.111 -1.41114 -129.979 -1.41114 316.043 GPRESSURE: 46675500 -98.8811 16.8542 -245.43 -72.5883 -201.899 -222.262 109.16 -215.443 273.678 PRESSAVG: 46675500 100.389 25.8849 13.6633 25.8849 -103.667 21.4102 13.6633 21.4102 31.2471 GPRESSAVG: 46675500 98.7443 24.1376 13.7875 27.9482 -103.625 20.7065 15.1614 22.5835 32.3757 TIMING: 46675500 CPU: 49366.2, 0.00887989/step Wall: 49366.2, 0.00887989/step, 8.20033 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46675500 1844.6686 10363.8754 6861.5986 88.5022 -67617.4972 -679.3169 0.0000 0.0000 22074.2092 -27063.9601 311.9418 -49138.1693 -26887.7203 310.7722 -35.3580 -9.0343 311228.1493 9.3229 9.1650 LDB: ============= START OF LOAD BALANCING ============== 49370 LDB: ============== END OF LOAD BALANCING =============== 49370 LDB: =============== DONE WITH MIGRATION ================ 49370 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49370.3 LDB: Largest compute 2987 load 0.038413 is 12.8% of average load 0.301192 LDB: Average compute 0.011362 is 3.8% of average load 0.301192 LDB: TIME 49370.3 LOAD: AVG 0.301192 MAX 0.331338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49370.3 LOAD: AVG 0.301192 MAX 0.331338 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49370.3 LOAD: AVG 0.301192 MAX 0.318286 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49370.3 LDB: =============== DONE WITH MIGRATION ================ 49370.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46676000 -246.651 30.023 172.248 30.023 -18.6766 -198.178 172.248 -198.178 -242.267 GPRESSURE: 46676000 -307.104 -96.592 98.7014 240.764 73.986 -157.365 -177.55 -185.167 -157.631 PRESSAVG: 46676000 30.452 70.0506 -26.2499 70.0506 -16.4032 -15.5594 -26.2499 -15.5594 -33.5357 GPRESSAVG: 46676000 33.4783 69.4008 -24.0053 69.5453 -17.2921 -16.3572 -28.1251 -14.7446 -32.9529 TIMING: 46676000 CPU: 49370.7, 0.008958/step Wall: 49370.7, 0.008958/step, 8.27122 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46676000 1884.0210 10411.1395 6864.9615 75.3353 -67481.7366 -873.8304 0.0000 0.0000 22074.7251 -27045.3845 311.9491 -49120.1097 -26862.0443 310.6358 -169.1981 -130.2498 311281.7529 -6.4956 -5.5889 PRESSURE: 46676500 216.485 482.701 88.8307 482.701 -117.721 -231.711 88.8307 -231.711 65.6128 GPRESSURE: 46676500 396.215 300.32 -19.5871 433.574 -106.352 -282.715 35.6094 -201.336 -24.7327 PRESSAVG: 46676500 31.172 54.349 8.59088 54.349 -32.122 -16.7717 8.59088 -16.7717 12.196 GPRESSAVG: 46676500 29.4136 54.0196 8.36061 54.5142 -32.3921 -17.7176 9.27586 -17.1539 13.2246 TIMING: 46676500 CPU: 49375.1, 0.00891387/step Wall: 49375.1, 0.00891387/step, 8.22924 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46676500 1873.4482 10335.9636 6875.3356 77.9464 -67963.9416 -536.4138 0.0000 0.0000 21901.3833 -27436.2783 309.4995 -49337.6616 -27261.5607 309.1229 54.7925 88.3768 311155.2200 3.7487 3.4154 PRESSURE: 46677000 -94.1981 -302.992 -186.589 -302.992 -213.593 -195.054 -186.589 -195.054 -233.665 GPRESSURE: 46677000 -122.289 -272.38 13.6288 -280.215 -69.2345 -19.0245 -44.8651 -58.2633 -327.427 PRESSAVG: 46677000 97.3725 51.6894 78.5078 51.6894 -104.769 44.063 78.5078 44.063 -13.8473 GPRESSAVG: 46677000 95.3431 54.4748 78.8111 51.1738 -102.617 44.147 79.536 41.8942 -14.7143 TIMING: 46677000 CPU: 49379.6, 0.00891395/step Wall: 49379.6, 0.00891395/step, 8.22807 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46677000 1880.3410 10444.2537 6853.1034 65.0988 -67774.4504 -658.3011 0.0000 0.0000 21880.5643 -27309.3902 309.2053 -49189.9545 -27141.7456 309.3725 -180.4852 -172.9833 311567.1894 -7.0813 -7.3294 LDB: ============= START OF LOAD BALANCING ============== 49384.2 LDB: ============== END OF LOAD BALANCING =============== 49384.2 LDB: =============== DONE WITH MIGRATION ================ 49384.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49384.6 LDB: Largest compute 2616 load 0.038810 is 12.9% of average load 0.301480 LDB: Average compute 0.011331 is 3.8% of average load 0.301480 LDB: TIME 49384.6 LOAD: AVG 0.30148 MAX 0.322478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49384.6 LOAD: AVG 0.30148 MAX 0.322478 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49384.6 LOAD: AVG 0.30148 MAX 0.318503 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49384.6 LDB: =============== DONE WITH MIGRATION ================ 49384.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46677500 -342.858 107.081 64.5511 107.081 -335.335 -15.0523 64.5511 -15.0523 -165.437 GPRESSURE: 46677500 -309.023 189.755 82.1188 49.3575 -261.487 -95.4578 227.391 122.26 -267.428 PRESSAVG: 46677500 77.845 17.4639 23.1057 17.4639 -107.188 -3.94051 23.1057 -3.94051 -14.0725 GPRESSAVG: 46677500 80.7247 17.611 20.7224 20.2968 -109.09 -3.38493 23.7192 -5.74438 -15.0153 TIMING: 46677500 CPU: 49384.1, 0.00892479/step Wall: 49384.1, 0.00892479/step, 8.23684 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46677500 1881.7298 10342.1177 6790.8898 78.9635 -67628.8715 -635.3391 0.0000 0.0000 21994.7286 -27175.7813 310.8186 -49170.5099 -26993.6929 310.8888 -281.2100 -279.3126 312330.7920 -14.4717 -14.4603 PRESSURE: 46678000 384.408 103.244 87.2547 103.244 -73.2524 -64.7929 87.2547 -64.7929 710.444 GPRESSURE: 46678000 493.942 258.106 99.0259 122.026 86.8108 -41.3402 77.647 -56.7334 551.608 PRESSAVG: 46678000 -7.45314 13.9699 -16.6789 13.9699 23.8173 25.8567 -16.6789 25.8567 23.3626 GPRESSAVG: 46678000 -7.97354 12.1552 -15.8462 14.7459 22.1117 25.0723 -17.9841 25.4824 24.1741 TIMING: 46678000 CPU: 49388.5, 0.00888098/step Wall: 49388.5, 0.00888098/step, 8.19517 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46678000 1853.1713 10303.8243 6813.8498 89.8762 -67806.9902 -411.0693 0.0000 0.0000 21837.8240 -27319.5140 308.6013 -49157.3379 -27152.6373 310.6899 340.5332 377.4537 310987.4385 13.2423 12.7707 PRESSURE: 46678500 -54.4661 -29.0303 66.7411 -29.0303 -407.905 170.69 66.7411 170.69 29.4349 GPRESSURE: 46678500 -130.234 244.529 29.9704 120.761 -409.124 -4.59893 203.339 213.201 119.759 PRESSAVG: 46678500 -9.30177 27.6091 -28.3001 27.6091 -93.4763 44.867 -28.3001 44.867 39.2734 GPRESSAVG: 46678500 -7.25758 25.7013 -28.6151 27.3728 -94.0328 44.244 -27.0499 46.3415 39.3817 TIMING: 46678500 CPU: 49393, 0.00892203/step Wall: 49393, 0.00892203/step, 8.23181 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46678500 1824.6642 10274.6879 6837.4169 87.8939 -67827.5305 -551.4789 0.0000 0.0000 21968.1476 -27386.1988 310.4430 -49354.3464 -27210.4613 309.3206 -144.3121 -139.8666 310221.8561 -21.1682 -20.6362 LDB: ============= START OF LOAD BALANCING ============== 49398.5 LDB: ============== END OF LOAD BALANCING =============== 49398.5 LDB: =============== DONE WITH MIGRATION ================ 49398.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49398.9 LDB: Largest compute 118 load 0.037674 is 12.5% of average load 0.301194 LDB: Average compute 0.011405 is 3.8% of average load 0.301194 LDB: TIME 49398.9 LOAD: AVG 0.301194 MAX 0.327738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49398.9 LOAD: AVG 0.301194 MAX 0.327738 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49398.9 LOAD: AVG 0.301194 MAX 0.319057 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49398.9 LDB: =============== DONE WITH MIGRATION ================ 49398.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46679000 -218.686 -122.637 -15.65 -122.637 352.155 -82.2585 -15.65 -82.2585 339.152 GPRESSURE: 46679000 -202.804 45.0217 -116.501 -19.7563 357.468 109.467 20.3926 79.1332 340.878 PRESSAVG: 46679000 58.3717 -9.01229 45.9295 -9.01229 -3.26774 21.8352 45.9295 21.8352 40.9176 GPRESSAVG: 46679000 58.0268 -7.07426 45.7328 -8.87152 -3.75748 22.6778 47.2293 20.248 42.4163 TIMING: 46679000 CPU: 49397.5, 0.00900465/step Wall: 49397.5, 0.00900465/step, 8.30679 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46679000 1879.0092 10189.3916 6896.4060 77.6068 -67646.5180 -675.9800 0.0000 0.0000 21858.1824 -27421.9020 308.8890 -49280.0844 -27252.1778 309.8942 157.5404 165.1806 309958.5252 32.0072 32.2285 PRESSURE: 46679500 -69.9897 87.9878 87.4215 87.9878 -180.073 12.6712 87.4215 12.6712 87.6883 GPRESSURE: 46679500 60.1179 89.452 -69.6235 -112.734 -35.2825 199.981 274.473 -192.145 -51.2308 PRESSAVG: 46679500 -34.4294 -37.3038 56.1177 -37.3038 48.9241 56.1669 56.1177 56.1669 5.3622 GPRESSAVG: 46679500 -32.878 -39.0766 56.5313 -37.7298 48.8921 58.2264 56.2852 55.8695 2.51095 TIMING: 46679500 CPU: 49401.9, 0.00884668/step Wall: 49401.9, 0.00884668/step, 8.15983 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46679500 1870.8658 10486.9521 6830.3809 74.8074 -67638.6126 -677.1813 0.0000 0.0000 22059.5563 -26993.2313 311.7347 -49052.7877 -26818.5904 310.0612 -54.1247 -8.7985 311064.1659 6.6189 6.1750 WRITING COORDINATES TO DCD FILE AT STEP 46680000 WRITING COORDINATES TO RESTART FILE AT STEP 46680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46680000 -318.312 -225.706 250.048 -225.706 33.8439 242.802 250.048 242.802 -84.565 GPRESSURE: 46680000 -313.541 -92.8122 328.527 -200.005 -46.7378 165.687 328.797 47.2501 -5.39167 PRESSAVG: 46680000 21.9435 -35.0048 40.3338 -35.0048 38.0929 135.592 40.3338 135.592 -27.5216 GPRESSAVG: 46680000 22.7821 -33.8873 39.91 -34.5859 37.2205 135.287 40.0786 134.233 -25.4082 TIMING: 46680000 CPU: 49406.3, 0.00888072/step Wall: 49406.3, 0.00888072/step, 8.19 hours remaining, 3762.992188 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: 46680000 1855.0947 10374.6842 6880.3934 90.3259 -67959.4985 -313.4029 0.0000 0.0000 21953.0871 -27119.3162 310.2302 -49072.4033 -26941.9337 311.1031 -123.0112 -121.8901 311279.7133 10.8383 11.5315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46680000 PRESSURE: 46680500 -582.874 -378.212 241.066 -378.212 283.091 -519.835 241.066 -519.835 -473.102 GPRESSURE: 46680500 -461.146 -352.466 192.208 -112.903 355.629 -427.399 330.974 -370.957 -538.831 PRESSAVG: 46680500 -27.9113 -5.91724 47.165 -5.91724 55.0051 -13.9066 47.165 -13.9066 16.9215 GPRESSAVG: 46680500 -29.5918 -6.17945 46.7818 -4.69698 55.66 -13.0031 48.9861 -14.0091 17.4445 TIMING: 46680500 CPU: 49410.7, 0.00884122/step Wall: 49410.7, 0.00884122/step, 8.15234 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46680500 1921.4937 10325.3645 6826.7930 87.4237 -67656.6610 -563.4696 0.0000 0.0000 22048.2915 -27010.7642 311.5755 -49059.0557 -26824.9929 311.1231 -257.6282 -214.7830 311326.8375 14.6718 14.5043 LDB: ============= START OF LOAD BALANCING ============== 49412.7 LDB: ============== END OF LOAD BALANCING =============== 49412.7 LDB: =============== DONE WITH MIGRATION ================ 49412.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49413 LDB: Largest compute 2551 load 0.038393 is 12.7% of average load 0.301460 LDB: Average compute 0.011349 is 3.8% of average load 0.301460 LDB: TIME 49413.1 LOAD: AVG 0.30146 MAX 0.324592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49413.1 LOAD: AVG 0.30146 MAX 0.324592 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49413.1 LOAD: AVG 0.30146 MAX 0.318937 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49413.1 LDB: =============== DONE WITH MIGRATION ================ 49413.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46681000 -782.13 -29.7474 112.488 -29.7474 -43.7727 -210.404 112.488 -210.404 106.003 GPRESSURE: 46681000 -605.358 165.82 227.681 68.1869 -149.173 -138.85 36.6612 -74.6714 140.596 PRESSAVG: 46681000 15.0156 39.1405 30.0372 39.1405 -29.4271 13.6457 30.0372 13.6457 -9.71269 GPRESSAVG: 46681000 15.3772 38.8014 32.337 40.1061 -28.9449 13.7386 28.853 15.0459 -8.27568 TIMING: 46681000 CPU: 49415.2, 0.00895324/step Wall: 49415.2, 0.00895324/step, 8.25439 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46681000 1846.8972 10358.8473 6908.0275 80.7276 -67767.6810 -742.7003 0.0000 0.0000 22004.2560 -27311.6258 310.9533 -49315.8818 -27135.8079 310.5985 -239.9667 -204.6449 309900.4649 -8.0414 -7.2811 PRESSURE: 46681500 73.7804 59.1087 8.35601 59.1087 -411.367 13.8361 8.35601 13.8361 821.728 GPRESSURE: 46681500 93.2298 -4.59228 68.0758 221.345 -437.031 42.171 -10.3859 136.778 879.482 PRESSAVG: 46681500 13.5215 4.38258 46.7781 4.38258 14.5519 -65.5484 46.7781 -65.5484 -7.94574 GPRESSAVG: 46681500 13.6468 2.87992 47.6644 3.75571 13.361 -64.7558 47.5407 -65.6804 -9.09627 TIMING: 46681500 CPU: 49419.7, 0.00888185/step Wall: 49419.7, 0.00888185/step, 8.18733 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46681500 1871.4249 10518.6043 6888.3646 92.1416 -67685.5652 -666.7872 0.0000 0.0000 21924.1570 -27057.6600 309.8213 -48981.8171 -26883.0544 310.6131 161.3803 178.5602 310903.6496 6.7092 5.9705 PRESSURE: 46682000 585.642 203.188 48.0317 203.188 856.33 136.152 48.0317 136.152 39.7648 GPRESSURE: 46682000 579.645 -32.0121 -20.6682 137.028 752.41 -32.4164 138.275 -98.0857 225.127 PRESSAVG: 46682000 9.15378 73.7424 27.1572 73.7424 -70.3725 -15.883 27.1572 -15.883 -9.94874 GPRESSAVG: 46682000 8.81364 73.1694 29.4734 75.0834 -70.9995 -16.9214 27.3127 -15.9497 -9.13375 TIMING: 46682000 CPU: 49424.1, 0.008922/step Wall: 49424.1, 0.008922/step, 8.22311 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46682000 1862.3428 10343.3598 6867.5881 74.0590 -67818.7026 -455.7637 0.0000 0.0000 21903.6204 -27223.4962 309.5311 -49127.1167 -27045.4502 311.8549 493.9121 519.0605 310815.6694 -23.7225 -23.7732 LDB: ============= START OF LOAD BALANCING ============== 49427 LDB: ============== END OF LOAD BALANCING =============== 49427 LDB: =============== DONE WITH MIGRATION ================ 49427 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49427.3 LDB: Largest compute 280 load 0.039232 is 13.0% of average load 0.301319 LDB: Average compute 0.011353 is 3.8% of average load 0.301319 LDB: TIME 49427.3 LOAD: AVG 0.301319 MAX 0.327455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49427.3 LOAD: AVG 0.301319 MAX 0.327455 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49427.3 LOAD: AVG 0.301319 MAX 0.317619 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49427.3 LDB: =============== DONE WITH MIGRATION ================ 49427.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46682500 -281.694 -136.954 128.336 -136.954 -464.157 150.385 128.336 150.385 -208.34 GPRESSURE: 46682500 -211.77 -144.524 151.24 -120.758 -486.408 121.275 36.2118 98.5642 -197.404 PRESSAVG: 46682500 -16.1432 31.7684 38.7014 31.7684 47.652 -3.58063 38.7014 -3.58063 -23.0778 GPRESSAVG: 46682500 -16.5471 33.6042 37.8015 30.6281 48.7424 -5.15455 38.8576 -4.34122 -25.3284 TIMING: 46682500 CPU: 49428.6, 0.00891244/step Wall: 49428.6, 0.00891244/step, 8.21306 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46682500 1928.1315 10386.9974 6874.2943 80.1169 -67804.6612 -573.6415 0.0000 0.0000 21804.7529 -27304.0096 308.1340 -49108.7625 -27133.6608 310.0270 -318.0633 -298.5276 310454.9717 2.8103 2.2890 PRESSURE: 46683000 -294.014 111.757 -20.3495 111.757 -53.168 70.622 -20.3495 70.622 -254.485 GPRESSURE: 46683000 -369.916 58.0767 51.1344 -112.476 -17.6006 90.9359 -29.3658 21.4785 -255.317 PRESSAVG: 46683000 -14.4069 18.7398 -64.9964 18.7398 -4.89166 -2.73017 -64.9964 -2.73017 -20.7313 GPRESSAVG: 46683000 -15.2935 18.7909 -63.6171 15.1622 -5.74734 -2.42805 -66.2998 -2.16326 -19.7521 TIMING: 46683000 CPU: 49433, 0.00889849/step Wall: 49433, 0.00889849/step, 8.19897 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46683000 1832.7480 10348.5540 6873.3900 84.0870 -67680.3408 -610.3467 0.0000 0.0000 21881.4628 -27270.4457 309.2180 -49151.9085 -27101.8911 310.3791 -200.5559 -214.2778 310447.7533 -13.3433 -13.5976 PRESSURE: 46683500 -394.572 -80.8557 -190.318 -80.8557 -638.973 -365.28 -190.318 -365.28 -617.06 GPRESSURE: 46683500 -315.705 -28.7395 -134.878 -153.457 -632.042 -247.727 -97.1974 -520.472 -635.404 PRESSAVG: 46683500 2.2092 27.1102 66.4109 27.1102 -15.3933 8.24545 66.4109 8.24545 -1.02863 GPRESSAVG: 46683500 1.59857 27.6195 65.018 27.0839 -15.6177 8.21388 68.2374 8.21855 -0.719201 TIMING: 46683500 CPU: 49437.5, 0.00889703/step Wall: 49437.5, 0.00889703/step, 8.19639 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46683500 1941.7513 10379.2996 6879.6233 80.4951 -67552.1444 -778.5319 0.0000 0.0000 21764.5872 -27284.9197 307.5664 -49049.5069 -27112.8420 309.9006 -550.2017 -527.7171 311779.3636 -4.7376 -4.9128 LDB: ============= START OF LOAD BALANCING ============== 49441.2 LDB: ============== END OF LOAD BALANCING =============== 49441.2 LDB: =============== DONE WITH MIGRATION ================ 49441.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49441.6 LDB: Largest compute 280 load 0.039612 is 13.2% of average load 0.301120 LDB: Average compute 0.011352 is 3.8% of average load 0.301120 LDB: TIME 49441.6 LOAD: AVG 0.30112 MAX 0.322176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49441.6 LOAD: AVG 0.30112 MAX 0.322176 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49441.6 LOAD: AVG 0.30112 MAX 0.318485 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49441.6 LDB: =============== DONE WITH MIGRATION ================ 49441.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46684000 -181.252 -170.031 -445.426 -170.031 -428.276 272.731 -445.426 272.731 -610.454 GPRESSURE: 46684000 -155.73 17.0395 -521.724 -234.057 -366.517 111.905 -170.237 156.031 -613.046 PRESSAVG: 46684000 -8.28739 27.1371 -42.2192 27.1371 3.34885 5.49553 -42.2192 5.49553 4.04221 GPRESSAVG: 46684000 -9.19774 26.2911 -42.5893 26.2553 3.56794 3.76591 -41.9657 5.77252 4.27388 TIMING: 46684000 CPU: 49441.9, 0.0088888/step Wall: 49441.9, 0.0088888/step, 8.18757 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46684000 1900.5923 10432.1001 6801.6570 73.5820 -67514.5559 -754.1934 0.0000 0.0000 22128.3011 -26932.5169 312.7062 -49060.8180 -26756.8715 311.0051 -406.6609 -378.4313 311388.4304 -0.2988 -0.4520 PRESSURE: 46684500 158.207 -518.64 105.822 -518.64 -714.415 -329.01 105.822 -329.01 -430.763 GPRESSURE: 46684500 205.95 -636.034 22.9782 -436.969 -711.751 -266.529 132.774 -152.671 -443.466 PRESSAVG: 46684500 28.6054 28.7452 -38.0489 28.7452 -29.2086 17.2599 -38.0489 17.2599 -17.3602 GPRESSAVG: 46684500 26.9821 28.0666 -39.564 30.3405 -30.0226 18.2815 -38.4067 19.2311 -16.9342 TIMING: 46684500 CPU: 49446.4, 0.00888249/step Wall: 49446.4, 0.00888249/step, 8.18052 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46684500 1905.4709 10476.0621 6827.7375 84.7021 -67624.1852 -662.9745 0.0000 0.0000 22220.3391 -26772.8481 314.0068 -48993.1872 -26594.5610 312.2527 -328.9905 -316.4224 309738.1036 -5.9878 -6.6583 WRITING COORDINATES TO DCD FILE AT STEP 46685000 WRITING COORDINATES TO RESTART FILE AT STEP 46685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46685000 -527.062 379.595 -101.162 379.595 -499.983 40.4683 -101.162 40.4683 -523.514 GPRESSURE: 46685000 -565.089 264.316 -166.682 322.596 -337.852 165.046 115.882 -61.2547 -602.12 PRESSAVG: 46685000 21.1805 56.4288 26.3125 56.4288 -27.1413 9.0319 26.3125 9.0319 -18.3394 GPRESSAVG: 46685000 22.8634 56.6799 26.6411 56.8035 -29.2721 8.76482 28.0108 7.63875 -17.2332 TIMING: 46685000 CPU: 49450.9, 0.00914245/step Wall: 49450.9, 0.00914246/step, 8.41868 hours remaining, 3762.992188 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: 46685000 1939.0562 10424.6578 6862.5537 85.6312 -67489.3674 -604.5323 0.0000 0.0000 22123.7449 -26658.2558 312.6418 -48782.0007 -26482.3463 313.0583 -516.8529 -501.6867 310766.3022 -8.1001 -7.8807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46685000 WRITING VELOCITIES TO RESTART FILE AT STEP 46685000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 49455.6 LDB: ============== END OF LOAD BALANCING =============== 49455.6 LDB: =============== DONE WITH MIGRATION ================ 49455.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49455.9 LDB: Largest compute 280 load 0.039656 is 13.2% of average load 0.300971 LDB: Average compute 0.011366 is 3.8% of average load 0.300971 LDB: TIME 49456 LOAD: AVG 0.300971 MAX 0.324333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49456 LOAD: AVG 0.300971 MAX 0.324333 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49456 LOAD: AVG 0.300971 MAX 0.318793 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49456 LDB: =============== DONE WITH MIGRATION ================ 49456 Info: useSync: 1 useProxySync: 0 PRESSURE: 46685500 882.564 308.576 -126.185 308.576 248.617 175.5 -126.185 175.5 681.414 GPRESSURE: 46685500 979.602 217.579 -200.896 234.189 247.752 156.006 -373.017 279.641 667.828 PRESSAVG: 46685500 78.8855 37.9179 -18.1637 37.9179 -98.6733 7.83968 -18.1637 7.83968 10.4451 GPRESSAVG: 46685500 78.0796 37.7757 -18.2331 36.5554 -99.2133 7.2811 -16.7136 9.234 9.36993 TIMING: 46685500 CPU: 49455.4, 0.00901537/step Wall: 49455.4, 0.00901537/step, 8.3004 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46685500 1863.1774 10528.5539 6809.2225 79.5502 -67925.8726 -458.6720 0.0000 0.0000 21975.9195 -27128.1212 310.5528 -49104.0407 -26954.3130 311.3357 604.1982 631.7270 310667.9522 -3.1142 -3.9212 PRESSURE: 46686000 97.3545 282.43 85.0947 282.43 281.098 -221.327 85.0947 -221.327 -294.211 GPRESSURE: 46686000 141.725 373.493 77.6419 3.13321 287.916 -220.249 22.6186 -366.92 -324.54 PRESSAVG: 46686000 -12.93 100.9 16.7085 100.9 -36.9278 -71.1519 16.7085 -71.1519 -12.9493 GPRESSAVG: 46686000 -13.8996 100.046 17.8147 102.11 -35.1394 -70.5038 16.8271 -71.8431 -14.1087 TIMING: 46686000 CPU: 49459.9, 0.00893567/step Wall: 49459.9, 0.00893567/step, 8.22578 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46686000 1868.2251 10247.5386 6854.9151 74.1325 -67754.4686 -545.4144 0.0000 0.0000 21887.7004 -27367.3714 309.3061 -49255.0718 -27191.3056 309.5820 28.0803 35.0338 310954.2255 -20.9357 -21.0492 PRESSURE: 46686500 363.251 427.939 27.2768 427.939 353.994 -251.155 27.2768 -251.155 -448.961 GPRESSURE: 46686500 534.543 308.193 86.6947 459.724 310.978 -182.145 -53.0676 -143.471 -567.855 PRESSAVG: 46686500 16.1787 9.6692 -46.1093 9.6692 -2.21769 -78.0876 -46.1093 -78.0876 -0.538522 GPRESSAVG: 46686500 15.6123 9.23499 -46.5217 10.9536 -0.999231 -75.9444 -44.4191 -78.3196 -1.07447 TIMING: 46686500 CPU: 49464.4, 0.00895036/step Wall: 49464.4, 0.00895036/step, 8.23806 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46686500 1919.3302 10601.2242 6805.4703 91.6941 -67601.2251 -618.1383 0.0000 0.0000 22029.5243 -26772.1204 311.3103 -48801.6447 -26605.5369 310.6480 89.4282 92.5552 310195.6879 4.4742 4.5129 LDB: ============= START OF LOAD BALANCING ============== 49469.9 LDB: ============== END OF LOAD BALANCING =============== 49469.9 LDB: =============== DONE WITH MIGRATION ================ 49469.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49470.3 LDB: Largest compute 2456 load 0.035752 is 11.9% of average load 0.300901 LDB: Average compute 0.011374 is 3.8% of average load 0.300901 LDB: TIME 49470.3 LOAD: AVG 0.300901 MAX 0.32138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49470.3 LOAD: AVG 0.300901 MAX 0.32138 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49470.3 LOAD: AVG 0.300901 MAX 0.318945 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49470.3 LDB: =============== DONE WITH MIGRATION ================ 49470.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46687000 -550.896 -278.553 339.761 -278.553 86.9722 354.763 339.761 354.763 -347.596 GPRESSURE: 46687000 -581.227 -266.611 251.001 -286.712 -22.7775 475.809 208.386 476.172 -204.255 PRESSAVG: 46687000 39.8812 33.5196 -12.6992 33.5196 -3.61873 -65.8279 -12.6992 -65.8279 -0.96271 GPRESSAVG: 46687000 38.8963 33.1343 -12.5137 30.4633 -5.08484 -67.3261 -12.3388 -65.5392 0.924157 TIMING: 46687000 CPU: 49468.9, 0.00893864/step Wall: 49468.9, 0.00893864/step, 8.22604 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46687000 1863.7107 10460.7700 6876.8803 80.0274 -67349.3999 -760.6954 0.0000 0.0000 21990.7579 -26837.9490 310.7625 -48828.7069 -26663.8029 312.0314 -270.5066 -269.4197 311627.6514 11.7666 11.5785 PRESSURE: 46687500 -218.737 212.633 -90.6877 212.633 -86.3135 -213.26 -90.6877 -213.26 299.3 GPRESSURE: 46687500 -173.335 275.912 -109.242 317.31 -9.47326 -230.97 -62.1663 18.5605 249.248 PRESSAVG: 46687500 31.0476 -19.2988 -42.4468 -19.2988 -27.4487 -65.3903 -42.4468 -65.3903 -18.7147 GPRESSAVG: 46687500 31.9014 -20.2754 -42.8317 -19.1115 -24.8109 -65.2522 -43.0455 -68.0956 -19.3149 TIMING: 46687500 CPU: 49473.4, 0.00902327/step Wall: 49473.4, 0.00902327/step, 8.30266 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46687500 1836.9562 10368.9692 6819.3489 79.6490 -67619.6014 -669.9574 0.0000 0.0000 21998.6476 -27185.9880 310.8740 -49184.6356 -27019.5861 310.9846 -1.9167 22.1465 311865.4367 -5.0386 -4.0748 PRESSURE: 46688000 657.429 -35.51 267.869 -35.51 503.301 -409.125 267.869 -409.125 694.048 GPRESSURE: 46688000 570.164 -116.282 149.384 -114.238 501.355 -232.083 192.729 -476.189 796.625 PRESSAVG: 46688000 48.8707 13.0411 40.6301 13.0411 38.2401 -9.26365 40.6301 -9.26365 -17.9019 GPRESSAVG: 46688000 48.3371 13.4391 38.8371 9.52683 38.4985 -7.86146 41.0923 -7.28643 -17.6009 TIMING: 46688000 CPU: 49477.8, 0.00892398/step Wall: 49477.8, 0.00892398/step, 8.21006 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46688000 1830.5632 10247.5053 6878.0698 77.6037 -67965.3235 -289.1198 0.0000 0.0000 22107.2996 -27113.4017 312.4094 -49220.7013 -26949.7617 310.5236 618.2594 622.7148 311531.7428 23.0697 23.0782 PRESSURE: 46688500 22.2187 -44.057 -120.579 -44.057 -9.78168 -333.921 -120.579 -333.921 313.869 GPRESSURE: 46688500 54.3372 94.9857 -248.151 -64.5227 13.4333 -170.828 -12.5345 -61.0605 318.386 PRESSAVG: 46688500 -29.743 42.2615 12.3404 42.2615 95.691 -25.558 12.3404 -25.558 35.7822 GPRESSAVG: 46688500 -28.2942 42.75 10.9562 41.4665 95.7523 -26.8057 11.5844 -26.2076 34.7586 TIMING: 46688500 CPU: 49482.3, 0.00897371/step Wall: 49482.3, 0.00897371/step, 8.25457 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46688500 1812.5245 10305.0998 6837.5733 90.9483 -67561.3720 -643.0539 0.0000 0.0000 22065.2607 -27093.0193 311.8153 -49158.2801 -26913.5343 310.5588 108.7686 128.7189 311942.7823 33.9100 34.0722 LDB: ============= START OF LOAD BALANCING ============== 49484.3 LDB: ============== END OF LOAD BALANCING =============== 49484.3 LDB: =============== DONE WITH MIGRATION ================ 49484.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49484.6 LDB: Largest compute 120 load 0.036279 is 12.1% of average load 0.300348 LDB: Average compute 0.011336 is 3.8% of average load 0.300348 LDB: TIME 49484.6 LOAD: AVG 0.300348 MAX 0.326554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49484.6 LOAD: AVG 0.300348 MAX 0.326554 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49484.6 LOAD: AVG 0.300348 MAX 0.317543 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49484.6 LDB: =============== DONE WITH MIGRATION ================ 49484.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46689000 -821.272 498.366 120.363 498.366 204.956 -58.8159 120.363 -58.8159 -35.3584 GPRESSURE: 46689000 -578.657 306.14 109.137 339.335 -3.54196 71.6808 -105.821 -115.44 -68.4723 PRESSAVG: 46689000 1.16536 20.5623 12.1003 20.5623 43.259 15.779 12.1003 15.779 1.12793 GPRESSAVG: 46689000 0.472653 20.1859 13.1496 18.6863 44.3715 16.5794 14.8942 14.7369 1.55627 TIMING: 46689000 CPU: 49486.8, 0.0089272/step Wall: 49486.8, 0.0089272/step, 8.21055 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46689000 1887.0826 10430.4938 6818.4168 80.1000 -67397.9613 -834.4332 0.0000 0.0000 21949.4195 -27066.8818 310.1783 -49016.3013 -26895.8492 309.7705 -217.2250 -216.8905 312009.2176 15.1841 15.4668 PRESSURE: 46689500 31.2349 -183.102 -227.655 -183.102 189.137 79.9099 -227.655 79.9099 721.633 GPRESSURE: 46689500 156.041 -204.519 -176.479 -440.041 190.708 114.304 -25.0218 57.7873 722.254 PRESSAVG: 46689500 -29.3389 -24.849 47.8015 -24.849 -31.2208 25.3807 47.8015 25.3807 -6.40022 GPRESSAVG: 46689500 -31.3466 -24.5519 48.4833 -24.0125 -30.4554 25.1579 44.9992 25.5034 -6.93407 TIMING: 46689500 CPU: 49491.2, 0.00891376/step Wall: 49491.2, 0.00891376/step, 8.19694 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46689500 1883.9890 10318.2120 6837.4725 78.6062 -67817.1253 -325.8652 0.0000 0.0000 21977.7408 -27046.9701 310.5786 -49024.7109 -26875.4211 310.9987 314.0019 356.3343 312089.9409 -22.3200 -22.9120 PRESSURE: 46690000 361.093 -203.596 -433.888 -203.596 -348.974 -202.564 -433.888 -202.564 225.144 GPRESSURE: 46690000 215.907 -310.978 -635.377 -123.063 -216.123 -265.632 -337.755 -117.412 325.13 PRESSAVG: 46690000 -16.3555 42.5138 -16.8967 42.5138 7.45568 -7.43811 -16.8967 -7.43811 12.3081 GPRESSAVG: 46690000 -17.2835 42.8814 -17.2878 42.1394 8.34242 -5.09171 -16.5222 -7.47617 12.523 TIMING: 46690000 CPU: 49495.7, 0.00899816/step Wall: 49495.7, 0.00899816/step, 8.27331 hours remaining, 3762.992188 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: 46690000 1864.4971 10345.0896 6806.2058 78.3834 -67335.2583 -813.5562 0.0000 0.0000 21905.7560 -27148.8826 309.5613 -49054.6386 -26975.8376 311.2642 79.0876 108.3047 311409.0861 1.1361 1.1940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46690000 WRITING COORDINATES TO DCD FILE AT STEP 46690000 WRITING COORDINATES TO RESTART FILE AT STEP 46690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46690000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 49498.6 LDB: ============== END OF LOAD BALANCING =============== 49498.6 LDB: =============== DONE WITH MIGRATION ================ 49498.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49499 LDB: Largest compute 110 load 0.037282 is 12.4% of average load 0.300739 LDB: Average compute 0.011360 is 3.8% of average load 0.300739 LDB: TIME 49499 LOAD: AVG 0.300739 MAX 0.333232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49499 LOAD: AVG 0.300739 MAX 0.333232 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49499 LOAD: AVG 0.300739 MAX 0.317531 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49499 LDB: =============== DONE WITH MIGRATION ================ 49499 Info: useSync: 1 useProxySync: 0 PRESSURE: 46690500 -53.5991 536.59 -79.2597 536.59 -51.3163 69.2021 -79.2597 69.2021 632.782 GPRESSURE: 46690500 214.129 377.669 -50.6836 501.49 -123.577 62.7759 -100.01 178.799 491.864 PRESSAVG: 46690500 24.4011 -16.3677 -10.2004 -16.3677 -3.74609 45.7995 -10.2004 45.7995 -12.233 GPRESSAVG: 46690500 23.6523 -15.8388 -8.96705 -13.8738 -3.75387 43.1287 -10.1829 47.6054 -12.1813 TIMING: 46690500 CPU: 49500.3, 0.00913768/step Wall: 49500.3, 0.00913768/step, 8.40032 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46690500 1905.6937 10331.9684 6868.3193 75.2182 -67665.6351 -571.7766 0.0000 0.0000 21875.9800 -27180.2321 309.1405 -49056.2121 -27009.1403 310.2428 175.9555 194.1387 311440.7080 2.8073 2.5724 PRESSURE: 46691000 34.3413 -114.534 -71.5536 -114.534 -136.383 -70.4041 -71.5536 -70.4041 124.062 GPRESSURE: 46691000 -37.787 -24.8399 -42.288 -20.4488 105.686 19.7882 16.8768 -353.983 43.1045 PRESSAVG: 46691000 -14.6696 -4.58835 72.8586 -4.58835 62.0035 62.9714 72.8586 62.9714 2.53688 GPRESSAVG: 46691000 -14.5084 -6.35657 72.7036 -3.95248 61.6386 62.5318 70.5424 59.3437 2.56098 TIMING: 46691000 CPU: 49504.8, 0.00904223/step Wall: 49504.8, 0.00904223/step, 8.31132 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46691000 1817.9027 10291.9557 6793.0833 88.8562 -67423.4217 -732.4236 0.0000 0.0000 21827.5236 -27336.5237 308.4558 -49164.0473 -27166.2325 310.4003 7.3401 37.0010 311676.5716 16.6236 16.5637 PRESSURE: 46691500 166.95 -311.875 207.672 -311.875 699.522 -147.817 207.672 -147.817 759.35 GPRESSURE: 46691500 220.098 -285.807 79.2895 -204.915 708.892 3.41582 221.99 19.5317 718.011 PRESSAVG: 46691500 -51.4532 -18.8513 32.0564 -18.8513 39.0521 64.0505 32.0564 64.0505 9.59363 GPRESSAVG: 46691500 -50.4689 -17.6937 35.4084 -18.8066 36.0452 64.6442 30.5181 64.3213 11.3922 TIMING: 46691500 CPU: 49509.3, 0.00890197/step Wall: 49509.3, 0.00890197/step, 8.18116 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46691500 1826.2372 10301.4339 6820.3973 79.3778 -67803.5260 -330.9174 0.0000 0.0000 21967.8919 -27139.1053 310.4394 -49106.9972 -26968.9057 309.5336 541.9409 549.0003 311516.1589 -0.9358 -1.0105 LDB: ============= START OF LOAD BALANCING ============== 49513 LDB: ============== END OF LOAD BALANCING =============== 49513 LDB: =============== DONE WITH MIGRATION ================ 49513 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49513.4 LDB: Largest compute 2552 load 0.038933 is 13.0% of average load 0.300131 LDB: Average compute 0.011339 is 3.8% of average load 0.300131 LDB: TIME 49513.4 LOAD: AVG 0.300131 MAX 0.335978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49513.4 LOAD: AVG 0.300131 MAX 0.335978 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49513.4 LOAD: AVG 0.300131 MAX 0.318034 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49513.4 LDB: =============== DONE WITH MIGRATION ================ 49513.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46692000 -424.248 113.514 449.618 113.514 454.383 -82.6034 449.618 -82.6034 -359.183 GPRESSURE: 46692000 -275.925 121.244 529.601 -5.91789 471.064 32.5835 577.205 6.83146 -518.761 PRESSAVG: 46692000 -23.2471 -19.8776 -21.9382 -19.8776 52.1624 108.681 -21.9382 108.681 -18.7316 GPRESSAVG: 46692000 -22.0205 -18.9928 -22.1167 -22.6825 53.7496 108.41 -22.1479 107.328 -19.3322 TIMING: 46692000 CPU: 49513.8, 0.00906126/step Wall: 49513.8, 0.00906126/step, 8.32629 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46692000 1903.1198 10421.1253 6808.3065 95.6101 -67726.6416 -657.7873 0.0000 0.0000 21905.3176 -27250.9498 309.5551 -49156.2673 -27095.9545 309.9020 -109.6826 -107.8739 312040.2932 3.3946 4.1323 PRESSURE: 46692500 845.422 82.1501 -347.362 82.1501 -139.53 -248.032 -347.362 -248.032 -355.343 GPRESSURE: 46692500 721.624 34.2697 -287.59 120.195 -0.118978 -49.4452 -372.608 -436.664 -274.029 PRESSAVG: 46692500 7.4819 54.6229 3.79482 54.6229 -50.0962 65.5299 3.79482 65.5299 26.2022 GPRESSAVG: 46692500 7.93845 55.7566 1.47348 55.771 -48.3051 65.328 3.44965 65.4483 26.7749 TIMING: 46692500 CPU: 49518.3, 0.00900006/step Wall: 49518.3, 0.00900006/step, 8.2688 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46692500 1855.0175 10277.6766 6816.4879 77.8382 -67714.0969 -715.9222 0.0000 0.0000 21960.3504 -27442.6485 310.3328 -49402.9989 -27270.1982 309.3023 116.8499 149.1585 311476.3349 -5.4707 -4.5306 PRESSURE: 46693000 -276.547 160.396 173.192 160.396 58.0242 201.414 173.192 201.414 156.673 GPRESSURE: 46693000 -309.73 178.756 186.741 170.615 206.607 27.7478 35.998 159.432 79.269 PRESSAVG: 46693000 -0.760498 26.8304 -48.7459 26.8304 -13.282 31.2019 -48.7459 31.2019 -8.91197 GPRESSAVG: 46693000 -1.34992 26.8382 -46.7001 29.6797 -12.8759 29.7296 -49.0945 32.0046 -8.04789 TIMING: 46693000 CPU: 49522.8, 0.00898181/step Wall: 49522.8, 0.00898181/step, 8.25079 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46693000 1877.3053 10372.2639 6817.2295 86.2420 -67708.2004 -658.3133 0.0000 0.0000 21925.1160 -27288.3571 309.8349 -49213.4731 -27114.0217 309.6921 -20.6165 -7.9513 310699.8362 -7.6515 -7.4246 LDB: ============= START OF LOAD BALANCING ============== 49527.4 LDB: ============== END OF LOAD BALANCING =============== 49527.4 LDB: =============== DONE WITH MIGRATION ================ 49527.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49527.8 LDB: Largest compute 280 load 0.039247 is 13.1% of average load 0.300507 LDB: Average compute 0.011352 is 3.8% of average load 0.300507 LDB: TIME 49527.8 LOAD: AVG 0.300507 MAX 0.322015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49527.8 LOAD: AVG 0.300507 MAX 0.322015 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49527.8 LOAD: AVG 0.300507 MAX 0.318461 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49527.8 LDB: =============== DONE WITH MIGRATION ================ 49527.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46693500 103.516 -105.142 24.807 -105.142 222.347 268.723 24.807 268.723 -196.941 GPRESSURE: 46693500 114.064 -98.387 -51.1453 79.2957 209.13 185.557 63.3964 298.254 -128.539 PRESSAVG: 46693500 -115.268 41.8327 12.3719 41.8327 121.833 28.1398 12.3719 28.1398 24.1857 GPRESSAVG: 46693500 -114.808 40.6968 8.92825 43.1973 121.644 31.3075 13.7813 25.1431 24.6424 TIMING: 46693500 CPU: 49527.3, 0.00895274/step Wall: 49527.3, 0.00895274/step, 8.22284 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46693500 1851.4867 10369.1909 6797.3728 82.3976 -67730.8761 -715.3572 0.0000 0.0000 21915.2736 -27430.5117 309.6958 -49345.7853 -27264.5958 309.8404 42.9742 64.8847 311727.0547 10.2504 10.4929 PRESSURE: 46694000 -475.659 317.411 182.768 317.411 -152.087 -154.083 182.768 -154.083 -463.859 GPRESSURE: 46694000 -235.012 164.958 108.226 266.47 -335.025 -180.047 76.8439 28.3583 -413.601 PRESSAVG: 46694000 -155.675 -52.066 -110.568 -52.066 101.801 38.4882 -110.568 38.4882 12.7474 GPRESSAVG: 46694000 -156.678 -52.6606 -110.742 -52.1143 103.251 39.0064 -111.347 38.6982 11.8946 TIMING: 46694000 CPU: 49531.7, 0.00894523/step Wall: 49531.7, 0.00894523/step, 8.2147 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46694000 1900.8985 10388.9391 6831.8967 86.4119 -67860.6627 -489.9501 0.0000 0.0000 21829.1335 -27313.3330 308.4785 -49142.4665 -27143.4521 310.0450 -363.8681 -327.8794 312353.3044 -13.7087 -13.8441 PRESSURE: 46694500 130.332 -21.564 279.662 -21.564 411.121 156.26 279.662 156.26 -408.668 GPRESSURE: 46694500 250.014 90.3022 361.157 67.4956 299.162 68.3283 274.628 -64.8538 -386.622 PRESSAVG: 46694500 -86.1281 18.681 -5.46438 18.681 93.3498 69.248 -5.46438 69.248 1.95494 GPRESSAVG: 46694500 -86.9917 18.6473 -4.56108 19.0577 92.9946 66.6797 -3.24237 69.5303 1.4101 TIMING: 46694500 CPU: 49536.2, 0.00892739/step Wall: 49536.2, 0.00892739/step, 8.19708 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46694500 1860.6513 10239.2863 6837.1704 85.8963 -67736.7219 -614.8652 0.0000 0.0000 22066.5229 -27262.0600 311.8332 -49328.5829 -27082.4891 309.9694 44.2617 54.1845 312104.4251 3.0589 2.4710 LDB: ============= START OF LOAD BALANCING ============== 49541.7 LDB: ============== END OF LOAD BALANCING =============== 49541.7 LDB: =============== DONE WITH MIGRATION ================ 49541.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49542.1 LDB: Largest compute 2616 load 0.035903 is 12.0% of average load 0.300285 LDB: Average compute 0.011331 is 3.8% of average load 0.300285 LDB: TIME 49542.1 LOAD: AVG 0.300285 MAX 0.326795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49542.1 LOAD: AVG 0.300285 MAX 0.326795 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49542.1 LOAD: AVG 0.300285 MAX 0.317742 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49542.1 LDB: =============== DONE WITH MIGRATION ================ 49542.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46695000 WRITING COORDINATES TO RESTART FILE AT STEP 46695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46695000 -322.334 -124.418 27.6212 -124.418 12.7648 -167.243 27.6212 -167.243 -308.217 GPRESSURE: 46695000 -370.509 -58.3442 -7.96526 -155.196 3.84269 -174.962 80.2525 -246.831 -175.668 PRESSAVG: 46695000 4.04396 35.7903 -45.9239 35.7903 27.0407 -14.723 -45.9239 -14.723 10.0817 GPRESSAVG: 46695000 3.54677 36.6474 -47.2921 35.1633 29.6949 -14.7415 -44.7868 -15.4871 8.16741 TIMING: 46695000 CPU: 49540.7, 0.00898913/step Wall: 49540.7, 0.00898913/step, 8.25252 hours remaining, 3762.992188 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: 46695000 1924.3245 10393.2711 6813.6908 88.3657 -67564.8983 -753.3876 0.0000 0.0000 21999.2909 -27099.3429 310.8831 -49098.6338 -26923.8751 310.2611 -205.9288 -180.7782 310804.0140 13.7221 13.8030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46695000 PRESSURE: 46695500 414.289 304.951 81.2375 304.951 710.939 40.5978 81.2375 40.5978 -12.5074 GPRESSURE: 46695500 448.823 216.478 -62.5052 404.437 708.321 -44.2361 207.857 -69.8326 9.62357 PRESSAVG: 46695500 15.4719 38.7441 -22.784 38.7441 35.7312 92.4077 -22.784 92.4077 23.6357 GPRESSAVG: 46695500 15.8593 37.4695 -22.9016 38.3915 35.2655 90.1539 -22.4768 90.8306 23.3734 TIMING: 46695500 CPU: 49545.2, 0.00891771/step Wall: 49545.2, 0.00891771/step, 8.18571 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46695500 1851.0909 10426.1929 6844.7430 100.4230 -67627.4949 -589.1065 0.0000 0.0000 21895.7849 -27098.3666 309.4204 -48994.1514 -26926.5010 310.7463 370.9067 388.9225 311216.8920 24.9463 24.8327 PRESSURE: 46696000 791.116 412.92 -44.5761 412.92 677.491 -100.804 -44.5761 -100.804 596.602 GPRESSURE: 46696000 776.424 226.353 -118.568 398.826 589.922 -156.033 93.7 -141.239 741.999 PRESSAVG: 46696000 -11.0971 25.4904 -61.7881 25.4904 61.5237 21.8293 -61.7881 21.8293 -9.31571 GPRESSAVG: 46696000 -11.8101 26.9257 -60.0157 25.6427 61.3071 22.2576 -61.348 21.1238 -8.63098 TIMING: 46696000 CPU: 49549.6, 0.00884691/step Wall: 49549.6, 0.00884691/step, 8.1195 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46696000 1907.8315 10248.7590 6793.6954 84.8072 -67973.4478 -275.8279 0.0000 0.0000 22131.9773 -27082.2053 312.7581 -49214.1826 -26905.5235 311.2199 688.4028 702.7817 311404.0592 13.7036 13.6220 PRESSURE: 46696500 114.768 203.718 237.911 203.718 195.591 94.963 237.911 94.963 -41.5375 GPRESSURE: 46696500 235.008 160.954 156.043 160.597 130.47 177.588 274.583 89.1997 -6.26395 PRESSAVG: 46696500 -29.145 -36.6681 44.4704 -36.6681 28.1229 10.0341 44.4704 10.0341 -12.7671 GPRESSAVG: 46696500 -29.5054 -36.729 42.3087 -37.465 29.0272 10.9621 44.0368 10.4284 -13.3646 TIMING: 46696500 CPU: 49554, 0.00889835/step Wall: 49554, 0.00889835/step, 8.16547 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46696500 1852.6991 10252.9492 6802.9019 85.8010 -67715.0901 -560.7700 0.0000 0.0000 22091.7484 -27189.7605 312.1897 -49281.5089 -27014.4574 311.5022 89.6072 119.7380 311927.4049 -4.5964 -4.6143 LDB: ============= START OF LOAD BALANCING ============== 49556 LDB: ============== END OF LOAD BALANCING =============== 49556 LDB: =============== DONE WITH MIGRATION ================ 49556 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49556.3 LDB: Largest compute 280 load 0.043957 is 14.6% of average load 0.301592 LDB: Average compute 0.011361 is 3.8% of average load 0.301592 LDB: TIME 49556.3 LOAD: AVG 0.301592 MAX 0.32307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49556.3 LOAD: AVG 0.301592 MAX 0.32307 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49556.4 LOAD: AVG 0.301592 MAX 0.318541 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49556.4 LDB: =============== DONE WITH MIGRATION ================ 49556.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46697000 -89.3069 144.916 -69.5376 144.916 505.13 -446.98 -69.5376 -446.98 469.485 GPRESSURE: 46697000 70.2749 215.078 -139.047 61.0262 528.586 -269.95 130.912 -267.192 368.972 PRESSAVG: 46697000 -8.91779 19.5128 -50.5798 19.5128 20.8351 45.2651 -50.5798 45.2651 28.1541 GPRESSAVG: 46697000 -11.2855 16.5637 -49.9311 18.4498 20.9286 47.1206 -49.6913 44.1146 26.9397 TIMING: 46697000 CPU: 49558.5, 0.00888577/step Wall: 49558.5, 0.00888577/step, 8.15269 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46697000 1925.5515 10205.0922 6879.9746 83.8387 -67766.7769 -681.1402 0.0000 0.0000 21945.7936 -27407.6664 310.1271 -49353.4600 -27232.6554 310.3479 295.1026 322.6111 311566.9965 13.3572 12.1943 PRESSURE: 46697500 298.451 165.464 147.93 165.464 26.3778 138.556 147.93 138.556 -260.905 GPRESSURE: 46697500 228.384 87.5192 145.883 -115.378 -53.6537 315.993 -22.2097 287.403 -70.7638 PRESSAVG: 46697500 -77.9888 -18.4889 7.38232 -18.4889 62.8839 -48.1501 7.38232 -48.1501 -39.7454 GPRESSAVG: 46697500 -78.1938 -16.4783 9.68694 -19.4948 64.4215 -50.6678 6.17902 -47.2173 -38.5896 TIMING: 46697500 CPU: 49562.9, 0.00887579/step Wall: 49562.9, 0.00887579/step, 8.1423 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46697500 1840.4260 10285.6470 6823.8558 78.6134 -67869.2873 -567.6156 0.0000 0.0000 21868.0810 -27540.2798 309.0289 -49408.3608 -27363.5995 308.5253 21.3079 34.6555 312064.3590 -18.2834 -17.4539 PRESSURE: 46698000 132.693 89.2163 443.62 89.2163 161.552 -108.696 443.62 -108.696 -366.802 GPRESSURE: 46698000 302.467 148.314 384.434 30.442 73.6435 -81.3131 255.94 -181.436 -371.461 PRESSAVG: 46698000 18.9992 -3.32849 -9.77313 -3.32849 27.9224 -27.156 -9.77313 -27.156 -8.31538 GPRESSAVG: 46698000 18.3264 -2.18788 -10.3924 -3.53408 30.178 -26.9196 -8.53737 -26.7422 -7.9748 TIMING: 46698000 CPU: 49567.4, 0.00889423/step Wall: 49567.4, 0.00889423/step, 8.15799 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46698000 1857.7532 10263.9359 6845.0939 83.6107 -67793.1526 -634.9057 0.0000 0.0000 22068.2554 -27309.4093 311.8577 -49377.6647 -27133.0726 308.7349 -24.1858 1.5496 312322.3550 12.8687 13.5099 LDB: ============= START OF LOAD BALANCING ============== 49570.2 LDB: ============== END OF LOAD BALANCING =============== 49570.2 LDB: =============== DONE WITH MIGRATION ================ 49570.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49570.6 LDB: Largest compute 2616 load 0.037737 is 12.6% of average load 0.300587 LDB: Average compute 0.011347 is 3.8% of average load 0.300587 LDB: TIME 49570.6 LOAD: AVG 0.300587 MAX 0.32649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49570.6 LOAD: AVG 0.300587 MAX 0.32649 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49570.6 LOAD: AVG 0.300587 MAX 0.317854 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49570.6 LDB: =============== DONE WITH MIGRATION ================ 49570.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46698500 -566.403 198.375 -213.579 198.375 -338.484 396.436 -213.579 396.436 614.985 GPRESSURE: 46698500 -402.863 328.277 -308.296 -62.3513 -420.693 574.811 -339.475 336.225 595.356 PRESSAVG: 46698500 16.9504 -2.3104 27.5136 -2.3104 -7.81397 30.7617 27.5136 30.7617 9.81175 GPRESSAVG: 46698500 16.3547 -4.33042 28.0212 -2.63997 -8.70427 30.3729 25.1425 32.4275 10.5093 TIMING: 46698500 CPU: 49571.8, 0.00893031/step Wall: 49571.8, 0.00893031/step, 8.18983 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46698500 1871.4725 10348.2938 6864.6420 80.8321 -67674.8925 -595.9440 0.0000 0.0000 21861.0352 -27244.5610 308.9293 -49105.5962 -27067.2621 309.5182 -96.6342 -76.0665 310683.0615 6.3161 6.0532 PRESSURE: 46699000 -115.807 160.718 76.9122 160.718 154.134 465.558 76.9122 465.558 -285.194 GPRESSURE: 46699000 10.5158 232.959 1.59006 109.054 223.237 338.527 45.7434 245.865 -429.435 PRESSAVG: 46699000 -23.7648 -53.0166 -17.8003 -53.0166 65.9343 -38.6094 -17.8003 -38.6094 -20.0352 GPRESSAVG: 46699000 -25.0212 -52.7801 -18.844 -51.2063 64.617 -36.7277 -16.9681 -40.5315 -20.3295 TIMING: 46699000 CPU: 49576.3, 0.00892576/step Wall: 49576.3, 0.00892576/step, 8.18443 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46699000 1855.9853 10402.9512 6854.8881 81.7625 -67687.1471 -710.0624 0.0000 0.0000 21961.1419 -27240.4805 310.3440 -49201.6224 -27071.8213 310.5645 -82.2891 -65.2274 310028.7436 7.3781 6.4221 PRESSURE: 46699500 7.17626 209.808 -383.119 209.808 -292.056 403.346 -383.119 403.346 -226.156 GPRESSURE: 46699500 23.8516 120.418 -483.78 208.078 -183.933 540.168 -324.037 432.611 -300.699 PRESSAVG: 46699500 -29.2455 -18.4418 -73.1806 -18.4418 16.7074 -27.6437 -73.1806 -27.6437 17.1092 GPRESSAVG: 46699500 -31.0971 -15.9058 -73.3794 -20.0911 18.5299 -29.1378 -76.1606 -27.183 16.9231 TIMING: 46699500 CPU: 49580.7, 0.00890098/step Wall: 49580.7, 0.00890098/step, 8.16047 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46699500 1856.3449 10362.3985 6904.4920 85.1774 -67566.8467 -681.1564 0.0000 0.0000 22154.0828 -26885.5075 313.0705 -49039.5903 -26707.3234 310.7800 -170.3454 -153.5935 312688.5278 1.5237 1.4520 LDB: ============= START OF LOAD BALANCING ============== 49584.5 LDB: ============== END OF LOAD BALANCING =============== 49584.5 LDB: =============== DONE WITH MIGRATION ================ 49584.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49584.9 LDB: Largest compute 2530 load 0.040026 is 13.2% of average load 0.302106 LDB: Average compute 0.011342 is 3.8% of average load 0.302106 LDB: TIME 49584.9 LOAD: AVG 0.302106 MAX 0.325166 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49584.9 LOAD: AVG 0.302106 MAX 0.325166 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49584.9 LOAD: AVG 0.302106 MAX 0.318862 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49584.9 LDB: =============== DONE WITH MIGRATION ================ 49584.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46700000 WRITING COORDINATES TO RESTART FILE AT STEP 46700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46700000 422.822 357.56 -185.777 357.56 631.581 -328.457 -185.777 -328.457 285.861 GPRESSURE: 46700000 400.743 284.6 -202.595 331.115 526.173 -196.942 -131.586 -173.318 378.648 PRESSAVG: 46700000 -20.4652 20.3448 -31.0591 20.3448 -27.4045 -31.6054 -31.0591 -31.6054 5.19697 GPRESSAVG: 46700000 -19.6412 20.8325 -33.1147 22.8449 -26.7325 -31.4597 -30.2245 -31.4781 4.49902 TIMING: 46700000 CPU: 49585.3, 0.0090546/step Wall: 49585.3, 0.0090546/step, 8.30005 hours remaining, 3762.992188 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: 46700000 1868.7594 10447.3594 6925.1829 71.2681 -67993.6605 -443.0047 0.0000 0.0000 21759.9620 -27364.1334 307.5010 -49124.0954 -27199.1021 310.1401 446.7546 435.1882 310040.7463 -14.2242 -13.9582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46700000 PRESSURE: 46700500 -46.7535 249.861 -321.422 249.861 396.949 -411.857 -321.422 -411.857 -550.983 GPRESSURE: 46700500 -95.151 262.592 -400.751 165.105 389.374 -510.482 -194.594 -222.697 -432.93 PRESSAVG: 46700500 6.7636 29.603 33.9327 29.603 53.2834 0.54995 33.9327 0.54995 -18.084 GPRESSAVG: 46700500 5.60539 28.0158 36.9144 29.0964 54.2318 -0.00987334 32.6629 -0.623149 -15.6671 TIMING: 46700500 CPU: 49589.7, 0.00889914/step Wall: 49589.7, 0.00889914/step, 8.15631 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46700500 1854.9067 10394.6032 6901.0040 88.9746 -67832.1965 -762.9092 0.0000 0.0000 22131.8598 -27223.7574 312.7565 -49355.6172 -27042.8240 309.4775 -66.9292 -46.2356 310559.2596 13.9877 14.7233 PRESSURE: 46701000 -133.934 66.5094 -118.801 66.5094 -600.601 -30.836 -118.801 -30.836 183.017 GPRESSURE: 46701000 -42.0573 156.857 -50.6516 231.6 -587.715 -117.598 -126.498 34.2003 103.036 PRESSAVG: 46701000 -22.2169 4.19533 -1.17341 4.19533 -9.73905 -74.2172 -1.17341 -74.2172 -8.73174 GPRESSAVG: 46701000 -20.6913 4.78772 -0.200121 3.99754 -10.411 -72.2121 -1.10823 -77.6474 -11.2258 TIMING: 46701000 CPU: 49594.2, 0.0089174/step Wall: 49594.2, 0.0089174/step, 8.1718 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46701000 1850.1504 10326.2129 6901.6294 77.6607 -67645.3679 -711.7033 0.0000 0.0000 21963.7793 -27237.6386 310.3813 -49201.4179 -27058.3624 310.1792 -183.8395 -175.5789 311090.2429 -13.5626 -14.1094 LDB: ============= START OF LOAD BALANCING ============== 49598.8 LDB: ============== END OF LOAD BALANCING =============== 49598.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 49598.8 LDB: ============= START OF LOAD BALANCING ============== 49599.2 LDB: Largest compute 2451 load 0.037009 is 12.3% of average load 0.300717 LDB: Average compute 0.011349 is 3.8% of average load 0.300717 LDB: TIME 49599.2 LOAD: AVG 0.300717 MAX 0.326063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49599.2 LOAD: AVG 0.300717 MAX 0.326063 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49599.2 LOAD: AVG 0.300717 MAX 0.317837 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49599.2 LDB: =============== DONE WITH MIGRATION ================ 49599.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46701500 423.923 -252.051 102.784 -252.051 545.987 -23.9058 102.784 -23.9058 -401.124 GPRESSURE: 46701500 499.147 -267.759 -17.6337 -195.491 407.119 -71.3125 86.5044 -4.24497 -311.955 PRESSAVG: 46701500 -34.2004 -6.9341 8.25154 -6.9341 14.301 -42.4219 8.25154 -42.4219 -5.79986 GPRESSAVG: 46701500 -33.4208 -9.98436 9.11253 -4.9654 14.7313 -41.9773 8.8676 -42.3623 -7.37616 TIMING: 46701500 CPU: 49598.7, 0.00895602/step Wall: 49598.7, 0.00895602/step, 8.20595 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46701500 1872.6357 10467.9014 6923.2521 84.5569 -67733.1962 -620.8757 0.0000 0.0000 22009.9450 -26995.7808 311.0336 -49005.7259 -26826.8317 309.3974 189.5952 198.1036 311078.3545 -8.5664 -8.6886 PRESSURE: 46702000 327.834 -538.89 -20.972 -538.89 -67.171 413.652 -20.972 413.652 -34.5965 GPRESSURE: 46702000 335.104 -474.248 95.6542 -558.799 -84.9358 557.8 170.882 200.39 76.2055 PRESSAVG: 46702000 -23.7086 -34.2877 11.2089 -34.2877 5.66901 -32.0155 11.2089 -32.0155 -10.4651 GPRESSAVG: 46702000 -22.7958 -34.1414 12.2211 -34.0878 5.70716 -30.916 11.0447 -32.4809 -10.458 TIMING: 46702000 CPU: 49603.1, 0.00889047/step Wall: 49603.1, 0.00889047/step, 8.14466 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46702000 1772.9823 10353.3676 6892.5998 79.3982 -67774.8520 -689.2073 0.0000 0.0000 22004.9853 -27360.7261 310.9636 -49365.7113 -27185.8787 310.4894 75.3555 108.7914 311966.7817 -9.5016 -9.1822 PRESSURE: 46702500 -88.9327 -206.905 -109.494 -206.905 -188.091 28.4258 -109.494 28.4258 318.745 GPRESSURE: 46702500 -29.661 -203.756 -210.106 -307.938 -61.8481 121.153 -131.98 51.3157 190.41 PRESSAVG: 46702500 43.0649 -46.0165 30.13 -46.0165 -8.18564 28.6168 30.13 28.6168 47.7963 GPRESSAVG: 46702500 43.5864 -45.6709 27.9324 -46.0858 -7.39684 28.6545 29.6009 27.2139 46.0365 TIMING: 46702500 CPU: 49607.6, 0.00890794/step Wall: 49607.6, 0.00890794/step, 8.15943 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46702500 1862.7745 10363.7001 6836.3077 76.9384 -68005.5833 -545.0583 0.0000 0.0000 21932.9174 -27478.0036 309.9451 -49410.9210 -27313.2328 308.7498 13.9071 32.9670 309743.4879 27.5585 27.4087 LDB: ============= START OF LOAD BALANCING ============== 49613.1 LDB: ============== END OF LOAD BALANCING =============== 49613.1 LDB: =============== DONE WITH MIGRATION ================ 49613.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49613.4 LDB: Largest compute 2450 load 0.036885 is 12.2% of average load 0.301250 LDB: Average compute 0.011364 is 3.8% of average load 0.301250 LDB: TIME 49613.4 LOAD: AVG 0.30125 MAX 0.323736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49613.4 LOAD: AVG 0.30125 MAX 0.323736 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49613.4 LOAD: AVG 0.30125 MAX 0.318805 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49613.4 LDB: =============== DONE WITH MIGRATION ================ 49613.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46703000 146.575 -210.393 283.122 -210.393 -427.056 -262.966 283.122 -262.966 172.104 GPRESSURE: 46703000 35.3469 -460.267 307.458 -303.503 -246.745 -408.757 90.9327 -240.778 192.199 PRESSAVG: 46703000 67.2357 21.9266 93.4437 21.9266 -43.0353 -24.8967 93.4437 -24.8967 26.9394 GPRESSAVG: 46703000 67.2002 21.984 95.504 23.0931 -44.1837 -24.9903 93.935 -24.3781 26.8744 TIMING: 46703000 CPU: 49612, 0.0089318/step Wall: 49612, 0.0089318/step, 8.18004 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46703000 1869.5309 10380.5471 6847.7639 86.6571 -67879.3314 -626.8320 0.0000 0.0000 21934.9162 -27386.7483 309.9734 -49321.6645 -27201.3038 309.6777 -36.1259 -6.3998 309816.2635 17.0466 16.6303 PRESSURE: 46703500 90.7694 -167.469 256.039 -167.469 -85.3162 -239.246 256.039 -239.246 231.258 GPRESSURE: 46703500 -13.7345 19.6646 154.589 -404.269 31.9142 -105.962 135.187 -325.859 253.692 PRESSAVG: 46703500 0.872642 42.6383 51.9843 42.6383 37.8067 -16.3001 51.9843 -16.3001 14.6784 GPRESSAVG: 46703500 -0.404392 42.1468 50.2939 44.0775 36.8274 -15.8829 52.5047 -13.3262 15.1198 TIMING: 46703500 CPU: 49616.5, 0.00888953/step Wall: 49616.5, 0.00888953/step, 8.14009 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46703500 1903.2407 10328.0275 6848.1906 87.2386 -68054.9313 -505.8697 0.0000 0.0000 22051.2340 -27342.8697 311.6171 -49394.1036 -27167.4706 309.7760 78.9036 90.6240 309973.3909 17.7859 17.1809 PRESSURE: 46704000 113.338 -51.8297 131.221 -51.8297 269.559 256.927 131.221 256.927 107.01 GPRESSURE: 46704000 395.969 11.2918 109.996 -57.9424 122.5 200.946 39.9666 108.818 71.5977 PRESSAVG: 46704000 33.3938 38.7522 42.5573 38.7522 -40.6544 64.494 42.5573 64.494 -0.0470763 GPRESSAVG: 46704000 34.5974 37.8154 43.3378 40.528 -37.9748 64.8096 42.601 63.5091 -0.500544 TIMING: 46704000 CPU: 49620.9, 0.00890973/step Wall: 49620.9, 0.00890973/step, 8.15735 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46704000 1852.4695 10380.6806 6809.1406 80.0116 -68008.0858 -373.8574 0.0000 0.0000 21943.5458 -27316.0951 310.0953 -49259.6409 -27142.3802 309.8035 163.3023 196.6889 308968.9469 -2.4359 -1.2926 PRESSURE: 46704500 -100.467 329.029 220.517 329.029 34.0877 -506.119 220.517 -506.119 -225.511 GPRESSURE: 46704500 -142.061 347.037 230.62 219.036 168.718 -512.974 217.093 -569.779 -293.99 PRESSAVG: 46704500 -35.1211 -26.5116 -7.41874 -26.5116 66.3059 -6.48749 -7.41874 -6.48749 15.3629 GPRESSAVG: 46704500 -36.1288 -23.3848 -7.73685 -27.6228 67.4363 -7.32926 -8.25714 -5.35721 14.9686 TIMING: 46704500 CPU: 49625.3, 0.00884996/step Wall: 49625.3, 0.00884996/step, 8.1014 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46704500 1885.1061 10305.7919 6883.6732 84.1909 -67873.9517 -659.6795 0.0000 0.0000 22052.3096 -27322.5595 311.6323 -49374.8691 -27142.3332 310.9961 -97.2969 -89.1109 309601.8843 15.5159 15.4254 LDB: ============= START OF LOAD BALANCING ============== 49627.3 LDB: ============== END OF LOAD BALANCING =============== 49627.3 LDB: =============== DONE WITH MIGRATION ================ 49627.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49627.7 LDB: Largest compute 280 load 0.039239 is 13.0% of average load 0.301303 LDB: Average compute 0.011386 is 3.8% of average load 0.301303 LDB: TIME 49627.7 LOAD: AVG 0.301303 MAX 0.331908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49627.7 LOAD: AVG 0.301303 MAX 0.331908 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49627.7 LOAD: AVG 0.301303 MAX 0.319097 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49627.7 LDB: =============== DONE WITH MIGRATION ================ 49627.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46705000 WRITING COORDINATES TO RESTART FILE AT STEP 46705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46705000 -351.983 -116.006 -245.272 -116.006 165.702 572.733 -245.272 572.733 149.098 GPRESSURE: 46705000 -195.952 -29.3779 -87.0573 -191.501 79.4922 424.273 -366.136 640.299 172.013 PRESSAVG: 46705000 -27.7539 8.07733 -16.892 8.07733 38.8898 -2.21621 -16.892 -2.21621 -17.4329 GPRESSAVG: 46705000 -26.8337 6.43697 -17.5809 6.16584 37.4789 -5.09783 -17.1974 -2.99359 -17.3951 TIMING: 46705000 CPU: 49629.8, 0.00891755/step Wall: 49629.8, 0.00891755/step, 8.16204 hours remaining, 3762.992188 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: 46705000 1878.2666 10360.1617 6874.9679 79.9976 -67793.3932 -656.8038 0.0000 0.0000 22066.6855 -27190.1176 311.8355 -49256.8032 -27015.8236 308.9711 -12.3946 18.5178 310786.1032 -2.0990 -2.2499 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46705000 PRESSURE: 46705500 -99.6591 -244.152 214.81 -244.152 -188.043 658.197 214.81 658.197 -97.4505 GPRESSURE: 46705500 -31.8495 -89.799 114.89 -144.512 -182.531 509.891 293.073 642.816 -198.769 PRESSAVG: 46705500 -18.1764 35.7523 31.2592 35.7523 13.673 17.2922 31.2592 17.2922 5.84475 GPRESSAVG: 46705500 -17.517 35.1228 31.0855 35.9604 12.7128 17.0448 31.4279 16.3548 6.62842 TIMING: 46705500 CPU: 49634.2, 0.00885883/step Wall: 49634.2, 0.00885883/step, 8.10706 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46705500 1839.8319 10289.6290 6801.0096 79.5898 -67646.1590 -682.3924 0.0000 0.0000 21891.2030 -27427.2881 309.3556 -49318.4911 -27251.6198 308.7796 -128.3844 -137.7164 312058.9561 0.4471 0.6081 PRESSURE: 46706000 -260.4 79.3312 -236.903 79.3312 176.278 -18.3941 -236.903 -18.3941 -229.872 GPRESSURE: 46706000 -268.468 62.3461 -228.228 79.9348 28.7096 187.065 -221.817 169.072 -85.3681 PRESSAVG: 46706000 24.0773 32.1132 -8.5242 32.1132 5.73056 -1.64272 -8.5242 -1.64272 -8.33802 GPRESSAVG: 46706000 23.2323 32.6048 -10.5822 33.3239 5.90951 -1.55685 -8.39421 -1.77224 -6.62594 TIMING: 46706000 CPU: 49638.7, 0.0088438/step Wall: 49638.7, 0.00884381/step, 8.09208 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46706000 1900.6320 10521.0416 6812.8329 86.7708 -68110.3694 -441.1068 0.0000 0.0000 21923.1490 -27307.0500 309.8071 -49230.1990 -27135.0746 310.0933 -104.6650 -108.3754 311779.8286 7.1566 7.5053 LDB: ============= START OF LOAD BALANCING ============== 49641.5 LDB: ============== END OF LOAD BALANCING =============== 49641.5 LDB: =============== DONE WITH MIGRATION ================ 49641.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49641.9 LDB: Largest compute 2565 load 0.035882 is 11.9% of average load 0.300733 LDB: Average compute 0.011358 is 3.8% of average load 0.300733 LDB: TIME 49641.9 LOAD: AVG 0.300733 MAX 0.32161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49641.9 LOAD: AVG 0.300733 MAX 0.32161 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49641.9 LOAD: AVG 0.300733 MAX 0.318308 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49641.9 LDB: =============== DONE WITH MIGRATION ================ 49641.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46706500 -1102.73 64.7306 -391.712 64.7306 -376.93 -720.193 -391.712 -720.193 -979.966 GPRESSURE: 46706500 -1107.39 186.331 -479.921 -18.0458 -445.139 -651.564 -395.926 -739.934 -807.843 PRESSAVG: 46706500 -12.8405 90.3342 -5.98324 90.3342 23.8259 -66.2242 -5.98324 -66.2242 -4.19395 GPRESSAVG: 46706500 -14.3155 89.1106 -4.96057 89.7397 23.5192 -63.7642 -8.46882 -67.7177 -3.60552 TIMING: 46706500 CPU: 49643.1, 0.00893224/step Wall: 49643.1, 0.00893224/step, 8.17176 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46706500 1906.7565 10564.6123 6833.2191 93.4287 -67738.6147 -730.4313 0.0000 0.0000 22044.1000 -27026.9293 311.5163 -49071.0293 -26858.1535 310.9742 -819.8760 -786.7897 311042.1212 2.2638 1.8661 PRESSURE: 46707000 63.9586 -291.6 -97.9835 -291.6 -790.468 93.9052 -97.9835 93.9052 303.061 GPRESSURE: 46707000 -142.303 -407.709 -109.814 -376.374 -660.743 163.092 -127.688 247.738 371.065 PRESSAVG: 46707000 6.2662 53.1043 -1.03539 53.1043 54.2426 -36.48 -1.03539 -36.48 -20.7862 GPRESSAVG: 46707000 7.19308 54.6338 -1.02013 53.5369 54.4849 -37.007 -1.41797 -35.9459 -21.5703 TIMING: 46707000 CPU: 49647.6, 0.00892793/step Wall: 49647.6, 0.00892793/step, 8.16657 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46707000 1863.0091 10345.2710 6873.6844 76.5866 -67876.0454 -492.4998 0.0000 0.0000 21815.2344 -27394.7598 308.2821 -49209.9942 -27222.1615 311.3985 -141.1495 -143.9933 309909.6882 13.2409 13.3692 PRESSURE: 46707500 166.02 201.26 287.995 201.26 -266.382 -158.825 287.995 -158.825 634.49 GPRESSURE: 46707500 160.483 143.023 329.476 153.71 -232.913 -49.9474 463.285 -32.8409 580.461 PRESSAVG: 46707500 -14.2145 34.0099 84.0479 34.0099 -31.4733 -21.8862 84.0479 -21.8862 8.48105 GPRESSAVG: 46707500 -13.7624 31.8065 83.8802 33.3457 -31.1481 -22.0074 85.2425 -21.1376 8.77124 TIMING: 46707500 CPU: 49652.1, 0.00900042/step Wall: 49652.1, 0.00900042/step, 8.23164 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46707500 1828.9728 10329.8495 6831.4491 70.4384 -67522.8309 -788.5814 0.0000 0.0000 21988.3947 -27262.3078 310.7291 -49250.7025 -27080.9395 310.2203 178.0426 169.3438 311337.2878 -12.4022 -12.0464 LDB: ============= START OF LOAD BALANCING ============== 49655.8 LDB: ============== END OF LOAD BALANCING =============== 49655.8 LDB: =============== DONE WITH MIGRATION ================ 49655.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49656.2 LDB: Largest compute 2532 load 0.037172 is 12.4% of average load 0.299302 LDB: Average compute 0.011303 is 3.8% of average load 0.299302 LDB: TIME 49656.2 LOAD: AVG 0.299302 MAX 0.328381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49656.2 LOAD: AVG 0.299302 MAX 0.328381 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49656.2 LOAD: AVG 0.299302 MAX 0.315861 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49656.2 LDB: =============== DONE WITH MIGRATION ================ 49656.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46708000 885.257 208.084 125.905 208.084 141.181 382.334 125.905 382.334 397.238 GPRESSURE: 46708000 801.907 195.922 91.7523 354.553 313.249 278.264 210.313 412.935 279.995 PRESSAVG: 46708000 40.644 -0.353017 -9.03301 -0.353017 -9.15663 24.415 -9.03301 24.415 -23.8543 GPRESSAVG: 46708000 40.6258 3.65627 -11.1935 -0.830166 -9.48747 25.4116 -9.72879 23.5962 -23.1832 TIMING: 46708000 CPU: 49656.6, 0.00895248/step Wall: 49656.6, 0.00895248/step, 8.18654 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46708000 1904.8827 10377.3361 6900.4331 81.9187 -68152.4593 -434.8726 0.0000 0.0000 22027.7921 -27294.9693 311.2859 -49322.7614 -27130.8954 310.8542 474.5586 465.0506 309987.0511 2.5444 2.6517 PRESSURE: 46708500 136.734 78.0313 25.7944 78.0313 -77.3428 -242.18 25.7944 -242.18 281.648 GPRESSURE: 46708500 185.915 140.615 -106.334 -56.9034 -42.7613 -103.925 293.702 -291.411 325.54 PRESSAVG: 46708500 42.4149 -22.0894 -4.75326 -22.0894 33.4455 27.99 -4.75326 27.99 16.7574 GPRESSAVG: 46708500 42.4905 -24.9747 -5.06561 -21.4699 36.0914 27.5909 -6.51485 27.0078 16.9602 TIMING: 46708500 CPU: 49661, 0.00894065/step Wall: 49661, 0.00894065/step, 8.17448 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46708500 1767.1731 10246.1279 6825.1627 83.9418 -67593.8446 -645.2437 0.0000 0.0000 21927.8802 -27388.8025 309.8739 -49316.6828 -27217.8023 309.8376 113.6798 156.2314 311025.4224 30.8726 31.8473 PRESSURE: 46709000 25.3091 -134.143 -238.004 -134.143 244.357 -333.945 -238.004 -333.945 -196.161 GPRESSURE: 46709000 16.0705 -400.69 -235.697 -106.193 164.563 -281.09 -268.048 -259.732 -84.6486 PRESSAVG: 46709000 0.466199 -4.93511 -3.58417 -4.93511 10.7659 4.67822 -3.58417 4.67822 -18.2275 GPRESSAVG: 46709000 -0.0260616 -4.39082 -3.73094 -5.40772 9.26496 3.64216 -3.41223 3.18824 -17.4545 TIMING: 46709000 CPU: 49665.5, 0.00894079/step Wall: 49665.5, 0.00894079/step, 8.17337 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46709000 1858.2388 10348.8373 6830.1449 88.3289 -67599.2373 -750.5182 0.0000 0.0000 21718.8865 -27505.3191 306.9206 -49224.2056 -27340.4486 308.4957 24.5017 31.9949 310694.3989 -2.3318 -2.7385 LDB: ============= START OF LOAD BALANCING ============== 49670.1 LDB: ============== END OF LOAD BALANCING =============== 49670.1 LDB: =============== DONE WITH MIGRATION ================ 49670.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49670.5 LDB: Largest compute 77 load 0.037292 is 12.4% of average load 0.300608 LDB: Average compute 0.011343 is 3.8% of average load 0.300608 LDB: TIME 49670.5 LOAD: AVG 0.300608 MAX 0.33136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49670.5 LOAD: AVG 0.300608 MAX 0.33136 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49670.5 LOAD: AVG 0.300608 MAX 0.317511 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49670.5 LDB: =============== DONE WITH MIGRATION ================ 49670.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46709500 -340.696 -11.2591 -190.711 -11.2591 -140.888 234.009 -190.711 234.009 -174.438 GPRESSURE: 46709500 -84.7633 63.0943 -149.382 -121.814 -230.68 74.1138 -102.688 143.48 -253.18 PRESSAVG: 46709500 8.94713 -7.75791 -17.0279 -7.75791 23.6639 -38.3312 -17.0279 -38.3312 7.25285 GPRESSAVG: 46709500 7.26879 -6.3519 -17.4288 -8.53959 23.111 -38.3553 -16.7057 -35.259 9.1537 TIMING: 46709500 CPU: 49670, 0.00895044/step Wall: 49670, 0.00895044/step, 8.18095 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46709500 1842.2881 10346.3239 6808.8805 88.3771 -67630.2829 -619.5665 0.0000 0.0000 21955.7596 -27208.2203 310.2679 -49163.9799 -27035.1683 309.5390 -218.6737 -189.5411 311882.9799 13.2880 13.1778 WRITING COORDINATES TO DCD FILE AT STEP 46710000 WRITING COORDINATES TO RESTART FILE AT STEP 46710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46710000 -79.9138 417.687 79.5728 417.687 -502.542 -119.532 79.5728 -119.532 -227.966 GPRESSURE: 46710000 -201.834 415.871 166.136 513.368 -266.84 0.17316 11.7592 -180.981 -293.226 PRESSAVG: 46710000 -9.62233 -51.9685 -77.9392 -51.9685 -0.911121 -39.3433 -77.9392 -39.3433 -30.4639 GPRESSAVG: 46710000 -7.99994 -52.1449 -75.9568 -51.017 -0.434338 -39.1932 -79.7392 -39.326 -31.1548 TIMING: 46710000 CPU: 49674.4, 0.00887834/step Wall: 49674.4, 0.00887834/step, 8.11382 hours remaining, 3762.992188 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: 46710000 1875.9964 10326.5406 6913.1498 79.1170 -67868.1712 -693.6244 0.0000 0.0000 21947.5233 -27419.4686 310.1515 -49366.9920 -27236.3416 309.9607 -270.1405 -253.9666 310482.0162 -13.6658 -13.1963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46710000 PRESSURE: 46710500 109.991 -113.538 265.759 -113.538 246.125 -0.961694 265.759 -0.961694 26.0161 GPRESSURE: 46710500 189.984 -74.1793 78.8147 42.2178 237.165 -10.6988 115.557 140.721 -10.9417 PRESSAVG: 46710500 93.6649 -10.3659 16.2422 -10.3659 -85.2188 15.3046 16.2422 15.3046 2.43964 GPRESSAVG: 46710500 94.525 -10.2175 16.4663 -10.5361 -86.0741 17.0155 16.1261 14.0165 1.58045 TIMING: 46710500 CPU: 49678.9, 0.00893014/step Wall: 49678.9, 0.00893014/step, 8.15992 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46710500 1905.6736 10419.9206 6829.6075 69.5869 -67780.2912 -408.1346 0.0000 0.0000 21914.0638 -27049.5732 309.6787 -48963.6370 -26895.2072 310.4320 127.3774 138.7360 311325.3401 3.6286 3.3438 LDB: ============= START OF LOAD BALANCING ============== 49684.4 LDB: ============== END OF LOAD BALANCING =============== 49684.4 LDB: =============== DONE WITH MIGRATION ================ 49684.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49684.7 LDB: Largest compute 280 load 0.040726 is 13.5% of average load 0.301313 LDB: Average compute 0.011411 is 3.8% of average load 0.301313 LDB: TIME 49684.7 LOAD: AVG 0.301313 MAX 0.330467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49684.7 LOAD: AVG 0.301313 MAX 0.330467 PROXIES: TOTAL 1097 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49684.8 LOAD: AVG 0.301313 MAX 0.318882 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49684.8 LDB: =============== DONE WITH MIGRATION ================ 49684.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46711000 132.033 70.7411 360.393 70.7411 -52.9498 -325.075 360.393 -325.075 -498.505 GPRESSURE: 46711000 106.776 -81.4476 367.283 203.873 -140.304 -183.085 153.317 -465.908 -373.734 PRESSAVG: 46711000 42.0078 -30.993 -8.12268 -30.993 -74.0189 0.546506 -8.12268 0.546506 11.6972 GPRESSAVG: 46711000 42.1865 -30.5447 -9.41314 -29.8679 -72.1942 -0.517403 -9.96437 1.85506 10.7422 TIMING: 46711000 CPU: 49683.3, 0.00892115/step Wall: 49683.3, 0.00892115/step, 8.15046 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46711000 1883.2405 10479.8387 6856.8817 92.3392 -67713.7093 -593.0953 0.0000 0.0000 21806.0849 -27188.4196 308.1528 -48994.5045 -27023.0932 311.2203 -139.8073 -135.7537 310991.0326 -6.7713 -6.4218 PRESSURE: 46711500 483.129 -251.416 226.888 -251.416 89.0141 -484.358 226.888 -484.358 213.352 GPRESSURE: 46711500 334.188 -230.928 289.389 7.79144 253.589 -307.894 -3.2968 -515.27 284.056 PRESSAVG: 46711500 40.2795 -27.8962 9.30082 -27.8962 17.8969 -16.3136 9.30082 -16.3136 27.9001 GPRESSAVG: 46711500 40.5633 -28.6259 7.77434 -26.8382 16.951 -15.1812 10.3061 -16.1097 26.8787 TIMING: 46711500 CPU: 49687.9, 0.00901955/step Wall: 49687.9, 0.00901955/step, 8.23911 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46711500 1940.0781 10513.1132 6841.3137 84.6614 -67857.5746 -543.3545 0.0000 0.0000 21910.3256 -27111.4372 309.6259 -49021.7628 -26932.4301 310.7282 261.8317 290.6113 310201.7031 28.6922 28.1310 PRESSURE: 46712000 -368.776 -36.3588 -128.496 -36.3588 -742.94 71.4977 -128.496 71.4977 -375.784 GPRESSURE: 46712000 -224.266 4.22536 84.0937 36.6321 -794.547 2.6282 -113.997 73.5506 -434.955 PRESSAVG: 46712000 -11.044 8.96863 10.7472 8.96863 23.0413 16.389 10.7472 16.389 31.7983 GPRESSAVG: 46712000 -11.0578 7.98277 12.1496 8.13574 24.8414 16.2627 9.78132 17.4511 32.8865 TIMING: 46712000 CPU: 49692.4, 0.0090577/step Wall: 49692.4, 0.0090577/step, 8.2727 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46712000 1897.7610 10424.6687 6837.9511 90.6262 -67572.1296 -777.7476 0.0000 0.0000 21747.2854 -27351.5846 307.3219 -49098.8701 -27171.5585 310.6170 -495.8332 -484.5889 310963.2447 14.5985 15.5567 PRESSURE: 46712500 261.658 -143.278 58.6932 -143.278 155.067 184.251 58.6932 184.251 610.52 GPRESSURE: 46712500 320.72 20.2724 8.52159 80.9461 327.351 157.556 15.6144 242.516 363.379 PRESSAVG: 46712500 -0.836458 -34.8409 -34.0386 -34.8409 -19.4904 39.9576 -34.0386 39.9576 -3.13449 GPRESSAVG: 46712500 -0.990579 -33.316 -35.4564 -36.2996 -20.9846 39.4427 -32.3926 40.6872 -3.95774 TIMING: 46712500 CPU: 49697, 0.00915743/step Wall: 49697, 0.00915743/step, 8.36252 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46712500 1867.1910 10457.9883 6841.8158 96.5169 -67857.6426 -517.2515 0.0000 0.0000 21980.4015 -27130.9805 310.6162 -49111.3820 -26963.3154 310.3385 342.4148 337.1500 309952.9060 -7.8204 -8.6443 LDB: ============= START OF LOAD BALANCING ============== 49698.9 LDB: ============== END OF LOAD BALANCING =============== 49698.9 LDB: =============== DONE WITH MIGRATION ================ 49698.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49699.3 LDB: Largest compute 2450 load 0.036967 is 12.3% of average load 0.300823 LDB: Average compute 0.011386 is 3.8% of average load 0.300823 LDB: TIME 49699.3 LOAD: AVG 0.300823 MAX 0.330867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49699.3 LOAD: AVG 0.300823 MAX 0.330867 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49699.3 LOAD: AVG 0.300823 MAX 0.318602 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49699.3 LDB: =============== DONE WITH MIGRATION ================ 49699.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46713000 176.518 -198.965 155.15 -198.965 -5.00874 171.191 155.15 171.191 -873.092 GPRESSURE: 46713000 165.097 -165.788 173.651 -113.355 147.662 246.845 128.75 271.655 -920.155 PRESSAVG: 46713000 72.3299 -19.9093 71.7365 -19.9093 -40.2439 -22.5499 71.7365 -22.5499 -0.79288 GPRESSAVG: 46713000 73.4675 -20.1786 71.8139 -21.8636 -39.8086 -22.4987 71.4683 -23.0995 0.318207 TIMING: 46713000 CPU: 49701.5, 0.00897562/step Wall: 49701.5, 0.00897562/step, 8.19524 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46713000 1878.5774 10342.0862 6824.8032 73.1069 -67619.6103 -563.4102 0.0000 0.0000 21831.3032 -27233.1437 308.5092 -49064.4468 -27063.4370 310.8969 -233.8608 -202.4655 310123.6470 10.4311 11.3257 PRESSURE: 46713500 239.41 250.488 -131.231 250.488 -383.653 -128.281 -131.231 -128.281 -380.313 GPRESSURE: 46713500 262.177 66.3639 37.0625 247.287 -275.711 -201.908 -76.7282 -197.222 -409.098 PRESSAVG: 46713500 51.0868 -24.7326 -75.9988 -24.7326 -17.4478 -50.0557 -75.9988 -50.0557 -5.30573 GPRESSAVG: 46713500 50.1535 -24.1444 -75.3399 -22.8546 -16.3326 -49.4059 -76.6065 -50.0624 -4.9371 TIMING: 46713500 CPU: 49705.9, 0.00893337/step Wall: 49705.9, 0.00893337/step, 8.15542 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46713500 1909.9237 10347.4928 6826.8728 79.9817 -67711.0313 -659.4707 0.0000 0.0000 21999.8974 -27206.3336 310.8917 -49206.2310 -27033.7900 310.8583 -174.8522 -140.8770 309814.0683 9.4444 9.6279 PRESSURE: 46714000 324.97 -182.498 -121.851 -182.498 235.521 402.747 -121.851 402.747 -246.283 GPRESSURE: 46714000 546.478 -290.92 57.211 -141.547 9.06976 419.355 -117.209 293.374 -229.437 PRESSAVG: 46714000 46.1751 -52.4626 -10.9346 -52.4626 -70.4242 -36.0147 -10.9346 -36.0147 8.07383 GPRESSAVG: 46714000 47.8273 -52.473 -10.9291 -53.3023 -70.011 -38.898 -9.53893 -34.0544 7.23779 TIMING: 46714000 CPU: 49710.4, 0.00896515/step Wall: 49710.4, 0.00896515/step, 8.18319 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46714000 1863.1189 10249.6472 6825.2803 76.0799 -67860.4092 -615.4870 0.0000 0.0000 22029.1299 -27432.6400 311.3048 -49461.7699 -27250.7804 310.5258 104.7362 108.7036 309791.0500 -5.3917 -4.9820 LDB: ============= START OF LOAD BALANCING ============== 49713.2 LDB: ============== END OF LOAD BALANCING =============== 49713.2 LDB: =============== DONE WITH MIGRATION ================ 49713.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49713.6 LDB: Largest compute 2536 load 0.037766 is 12.6% of average load 0.300905 LDB: Average compute 0.011374 is 3.8% of average load 0.300905 LDB: TIME 49713.6 LOAD: AVG 0.300905 MAX 0.325541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49713.6 LOAD: AVG 0.300905 MAX 0.325541 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49713.6 LOAD: AVG 0.300905 MAX 0.318955 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49713.6 LDB: =============== DONE WITH MIGRATION ================ 49713.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46714500 30.4186 256.695 -387.903 256.695 -580.587 -22.9214 -387.903 -22.9214 -1072.66 GPRESSURE: 46714500 5.54957 262.218 -310.748 239.471 -668.653 -38.1687 -287.497 126.038 -863.251 PRESSAVG: 46714500 87.462 -15.1966 51.7347 -15.1966 -118.281 -61.8287 51.7347 -61.8287 7.45516 GPRESSAVG: 46714500 85.9937 -17.3801 50.3175 -15.5432 -118.01 -62.7816 52.868 -62.6494 8.00419 TIMING: 46714500 CPU: 49714.9, 0.00890202/step Wall: 49714.9, 0.00890202/step, 8.12433 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46714500 1867.3542 10345.3114 6805.0567 78.7699 -67493.2985 -697.7484 0.0000 0.0000 22042.3775 -27052.1772 311.4920 -49094.5547 -26883.1115 310.2380 -540.9435 -508.7850 310695.0754 -7.7879 -8.0041 WRITING COORDINATES TO DCD FILE AT STEP 46715000 WRITING COORDINATES TO RESTART FILE AT STEP 46715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46715000 52.8253 -148.954 -47.9766 -148.954 -570.305 248.888 -47.9766 248.888 -250.842 GPRESSURE: 46715000 1.91998 -43.5574 -56.4288 -322.483 -478.563 264.31 -142.608 214.175 -233.653 PRESSAVG: 46715000 59.1305 -30.1991 43.1167 -30.1991 -38.7808 -36.1309 43.1167 -36.1309 20.5977 GPRESSAVG: 46715000 57.909 -29.9295 43.7134 -30.0681 -40.3981 -34.8646 40.325 -34.3358 18.3982 TIMING: 46715000 CPU: 49719.3, 0.00889581/step Wall: 49719.3, 0.00889581/step, 8.11743 hours remaining, 3762.992188 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: 46715000 1897.3719 10335.7470 6835.9640 86.7822 -67593.0762 -614.1393 0.0000 0.0000 21815.7448 -27235.6056 308.2893 -49051.3504 -27073.7874 311.2839 -256.1073 -236.7653 310352.5174 13.6491 11.9697 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46715000 PRESSURE: 46715500 75.3139 15.1168 399.349 15.1168 -524.516 -21.5691 399.349 -21.5691 -54.4115 GPRESSURE: 46715500 215.687 -162.232 188.709 -243.615 -494.483 167.74 76.751 -221.648 -195.71 PRESSAVG: 46715500 34.44 -52.6586 -16.5092 -52.6586 -29.2241 28.3719 -16.5092 28.3719 -13.8515 GPRESSAVG: 46715500 35.2316 -50.1528 -17.9733 -52.8218 -31.2122 30.4771 -15.7186 25.5827 -13.9712 TIMING: 46715500 CPU: 49723.8, 0.00890651/step Wall: 49723.8, 0.00890651/step, 8.12595 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46715500 1850.0514 10290.8883 6853.0131 101.4206 -67853.9709 -689.3196 0.0000 0.0000 22072.7131 -27375.2041 311.9207 -49447.9172 -27196.6420 309.9588 -167.8712 -158.1688 309663.4893 -2.8785 -3.3173 LDB: ============= START OF LOAD BALANCING ============== 49727.5 LDB: ============== END OF LOAD BALANCING =============== 49727.5 LDB: =============== DONE WITH MIGRATION ================ 49727.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49727.8 LDB: Largest compute 2536 load 0.039091 is 13.0% of average load 0.300824 LDB: Average compute 0.011361 is 3.8% of average load 0.300824 LDB: TIME 49727.9 LOAD: AVG 0.300824 MAX 0.319891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49727.9 LOAD: AVG 0.300824 MAX 0.319891 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49727.9 LOAD: AVG 0.300824 MAX 0.318278 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49727.9 LDB: =============== DONE WITH MIGRATION ================ 49727.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46716000 -456.34 118.514 -231.062 118.514 -774.587 -305.14 -231.062 -305.14 -409.34 GPRESSURE: 46716000 -542.383 -134.296 -114.003 -88.4422 -686.975 -343.349 -323.468 -417.049 -382.376 PRESSAVG: 46716000 -25.8079 -56.0307 -9.09205 -56.0307 -10.4218 -18.5911 -9.09205 -18.5911 14.4569 GPRESSAVG: 46716000 -25.0579 -55.156 -9.74836 -55.9342 -9.48541 -19.6631 -7.08784 -18.041 14.4654 TIMING: 46716000 CPU: 49728.2, 0.0089639/step Wall: 49728.2, 0.0089639/step, 8.17707 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46716000 1857.2121 10341.1394 6845.1088 76.5150 -67436.3944 -875.0637 0.0000 0.0000 21914.1708 -27277.3120 309.6802 -49191.4828 -27105.1724 309.8788 -546.7555 -537.2449 311571.6885 -7.2576 -6.6926 PRESSURE: 46716500 451.439 -225.061 -97.8042 -225.061 60.8791 -106.634 -97.8042 -106.634 76.6172 GPRESSURE: 46716500 426.208 -279.947 -243.266 -311.683 50.7119 -92.5417 -38.5455 0.658041 60.0727 PRESSAVG: 46716500 130.743 -89.0624 -46.3836 -89.0624 -125.802 -81.8838 -46.3836 -81.8838 -38.3103 GPRESSAVG: 46716500 130.881 -86.727 -46.6359 -88.6664 -126.385 -81.3111 -46.4205 -82.5045 -38.5712 TIMING: 46716500 CPU: 49732.7, 0.0089276/step Wall: 49732.7, 0.0089276/step, 8.14271 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46716500 1899.6250 10412.6140 6894.5894 76.1608 -68031.4061 -374.2996 0.0000 0.0000 21950.4246 -27172.2918 310.1925 -49122.7165 -27001.3160 310.5095 196.3117 178.9976 311314.0116 -11.1229 -11.3585 PRESSURE: 46717000 -29.3515 -207.603 315.804 -207.603 -527.517 -532.91 315.804 -532.91 -579.168 GPRESSURE: 46717000 -244.644 -97.1746 293.355 -137.713 -448.681 -443.86 287.699 -316.105 -448.905 PRESSAVG: 46717000 146.338 27.7787 26.7526 27.7787 -127.406 -22.9815 26.7526 -22.9815 20.1736 GPRESSAVG: 46717000 146.696 29.4959 28.9809 27.2334 -126.798 -22.5363 26.0475 -22.7055 20.6947 TIMING: 46717000 CPU: 49737.2, 0.00890531/step Wall: 49737.2, 0.00890531/step, 8.12115 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46717000 1859.5746 10358.2736 6816.5600 84.9731 -67992.1208 -464.0747 0.0000 0.0000 21795.0811 -27541.7331 307.9973 -49336.8142 -27374.4262 309.5047 -378.6786 -380.7434 312192.5295 13.0350 13.5309 LDB: ============= START OF LOAD BALANCING ============== 49741.8 LDB: ============== END OF LOAD BALANCING =============== 49741.8 LDB: =============== DONE WITH MIGRATION ================ 49741.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49742.1 LDB: Largest compute 280 load 0.041807 is 13.9% of average load 0.300243 LDB: Average compute 0.011337 is 3.8% of average load 0.300243 LDB: TIME 49742.1 LOAD: AVG 0.300243 MAX 0.325156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49742.1 LOAD: AVG 0.300243 MAX 0.325156 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49742.1 LOAD: AVG 0.300243 MAX 0.318236 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49742.1 LDB: =============== DONE WITH MIGRATION ================ 49742.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46717500 -109.442 237.364 228.882 237.364 -542.656 177.338 228.882 177.338 -57.8091 GPRESSURE: 46717500 -129.643 291.316 215.625 50.6268 -372.564 135.575 77.4686 286.052 -50.4749 PRESSAVG: 46717500 -26.9952 -4.80403 -44.8758 -4.80403 -7.65899 3.8108 -44.8758 3.8108 3.80926 GPRESSAVG: 46717500 -26.8018 -4.96466 -44.1336 -5.53223 -6.9592 5.43967 -45.7566 3.34408 6.39599 TIMING: 46717500 CPU: 49741.6, 0.00888747/step Wall: 49741.6, 0.00888747/step, 8.10364 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46717500 1850.6885 10471.9292 6880.2256 78.0799 -67553.4486 -781.8263 0.0000 0.0000 21669.8929 -27384.4588 306.2282 -49054.3517 -27225.0172 308.8201 -236.6359 -184.2272 311314.9763 -10.2816 -9.1217 PRESSURE: 46718000 -500.248 185.544 42.7901 185.544 182.734 247.87 42.7901 247.87 -347.977 GPRESSURE: 46718000 -307.11 120.679 21.0595 315.964 3.43253 223.034 -175.68 27.5592 -271.314 PRESSAVG: 46718000 17.0024 -35.679 -7.56314 -35.679 -65.7428 7.38915 -7.56314 7.38915 2.39044 GPRESSAVG: 46718000 17.9035 -36.7474 -6.55953 -38.2639 -68.1926 6.27754 -8.80839 9.18852 1.19628 TIMING: 46718000 CPU: 49746, 0.00886764/step Wall: 49746, 0.00886764/step, 8.08433 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46718000 1889.9223 10397.0439 6825.6296 74.8849 -67656.4122 -737.1235 0.0000 0.0000 21772.2893 -27433.7658 307.6752 -49206.0551 -27267.8562 310.4255 -221.8302 -191.6640 310406.7770 -15.4500 -16.3643 PRESSURE: 46718500 258.574 195.048 -204.373 195.048 223.67 -583.807 -204.373 -583.807 146.179 GPRESSURE: 46718500 285.236 99.0963 -87.1367 249.489 83.0442 -545.069 -222.754 -362.39 337.324 PRESSAVG: 46718500 84.6058 -29.6706 -73.7246 -29.6706 -53.9101 -61.2738 -73.7246 -61.2738 18.2056 GPRESSAVG: 46718500 82.7644 -30.2486 -75.9987 -29.4729 -55.55 -61.9037 -72.3638 -61.3818 17.6373 TIMING: 46718500 CPU: 49750.5, 0.00890051/step Wall: 49750.5, 0.00890051/step, 8.11306 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46718500 1864.5476 10346.6294 6913.8382 74.6726 -67633.8589 -680.7869 0.0000 0.0000 21823.2017 -27291.7562 308.3947 -49114.9579 -27124.8894 309.6831 209.4746 235.2012 310001.6381 16.3004 14.9506 LDB: ============= START OF LOAD BALANCING ============== 49756 LDB: ============== END OF LOAD BALANCING =============== 49756 LDB: =============== DONE WITH MIGRATION ================ 49756 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49756.4 LDB: Largest compute 2542 load 0.036467 is 12.1% of average load 0.300451 LDB: Average compute 0.011344 is 3.8% of average load 0.300451 LDB: TIME 49756.4 LOAD: AVG 0.300451 MAX 0.321014 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49756.4 LOAD: AVG 0.300451 MAX 0.321014 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49756.4 LOAD: AVG 0.300451 MAX 0.318356 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49756.4 LDB: =============== DONE WITH MIGRATION ================ 49756.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46719000 -112.946 -18.9764 109.218 -18.9764 221.115 60.8235 109.218 60.8235 96.9851 GPRESSURE: 46719000 -102.164 -54.5085 88.3849 -143.045 304.419 -25.8229 -61.2919 150.801 80.27 PRESSAVG: 46719000 -19.8892 -56.6991 -43.2791 -56.6991 -45.1957 -57.1322 -43.2791 -57.1322 4.77241 GPRESSAVG: 46719000 -20.5964 -59.3185 -42.5871 -58.5158 -45.9297 -56.868 -42.5248 -55.4614 4.53441 TIMING: 46719000 CPU: 49755, 0.00895058/step Wall: 49755, 0.00895058/step, 8.15746 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46719000 1831.6903 10270.7154 6844.5768 82.8057 -68076.6662 -443.5322 0.0000 0.0000 21910.5663 -27579.8439 309.6293 -49490.4102 -27404.6051 308.8939 68.3846 94.1751 311335.9682 -20.1042 -20.6639 PRESSURE: 46719500 105.729 -21.7843 98.6778 -21.7843 -111.826 -61.1951 98.6778 -61.1951 -195.043 GPRESSURE: 46719500 186.601 130.108 211.897 -178.141 -169.194 -53.1906 32.3804 -23.6966 -221.137 PRESSAVG: 46719500 57.7146 11.0743 -61.4025 11.0743 7.49803 6.18537 -61.4025 6.18537 -20.9411 GPRESSAVG: 46719500 58.4712 13.5628 -61.4657 11.7161 7.19725 7.71911 -61.5754 7.85363 -20.4915 TIMING: 46719500 CPU: 49759.4, 0.00892379/step Wall: 49759.4, 0.00892379/step, 8.1318 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46719500 1853.3235 10389.8606 6876.6463 74.5354 -67774.0514 -671.9109 0.0000 0.0000 21910.8661 -27340.7304 309.6335 -49251.5965 -27168.7367 308.6191 -67.0468 -67.9103 310656.1355 14.7572 15.0590 WRITING COORDINATES TO DCD FILE AT STEP 46720000 WRITING COORDINATES TO RESTART FILE AT STEP 46720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46720000 107.218 340.262 -258.357 340.262 -547.342 152.099 -258.357 152.099 -656.582 GPRESSURE: 46720000 145.543 270.825 -193.674 467.132 -669.931 94.0521 -240.688 270.737 -575.268 PRESSAVG: 46720000 40.5383 -8.92582 -20.9989 -8.92582 -12.2877 -16.7715 -20.9989 -16.7715 -10.1848 GPRESSAVG: 46720000 41.9193 -6.36749 -21.205 -7.697 -12.67 -17.9143 -21.5133 -14.5959 -11.7821 TIMING: 46720000 CPU: 49763.9, 0.00894483/step Wall: 49763.9, 0.00894483/step, 8.14973 hours remaining, 3762.992188 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: 46720000 1878.6624 10349.2676 6889.5751 83.4364 -67673.0146 -792.2867 0.0000 0.0000 21875.9185 -27388.4413 309.1397 -49264.3598 -27212.0159 310.2317 -365.5688 -366.5517 312036.3094 6.0219 5.8224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46720000 PRESSURE: 46720500 35.6876 -44.5183 -30.8475 -44.5183 -193.451 -42.96 -30.8475 -42.96 -703.94 GPRESSURE: 46720500 36.5746 -221.184 40.9936 -132.451 -159.933 20.5521 -87.9812 -74.0739 -665.95 PRESSAVG: 46720500 -20.1602 6.61418 -7.5817 6.61418 27.6896 -28.529 -7.5817 -28.529 16.3411 GPRESSAVG: 46720500 -18.4343 5.32644 -8.06102 7.48708 29.4254 -28.664 -7.56018 -30.1594 16.6502 TIMING: 46720500 CPU: 49768.3, 0.00885831/step Wall: 49768.3, 0.00885831/step, 8.06967 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46720500 1913.3567 10408.7477 6860.8328 82.0470 -67723.8241 -597.2806 0.0000 0.0000 21851.3908 -27204.7296 308.7930 -49056.1205 -27029.5284 309.7879 -287.2345 -263.1026 311374.4821 7.9569 9.2138 LDB: ============= START OF LOAD BALANCING ============== 49770.3 LDB: ============== END OF LOAD BALANCING =============== 49770.3 LDB: =============== DONE WITH MIGRATION ================ 49770.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49770.6 LDB: Largest compute 280 load 0.038846 is 12.9% of average load 0.301051 LDB: Average compute 0.011359 is 3.8% of average load 0.301051 LDB: TIME 49770.6 LOAD: AVG 0.301051 MAX 0.321992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49770.6 LOAD: AVG 0.301051 MAX 0.321992 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49770.6 LOAD: AVG 0.301051 MAX 0.318556 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49770.6 LDB: =============== DONE WITH MIGRATION ================ 49770.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46721000 -64.9121 337.084 417.918 337.084 23.1779 -112.659 417.918 -112.659 -191.936 GPRESSURE: 46721000 -89.3163 205.597 317.829 433.231 57.3663 -85.2093 219.317 -119.592 -166.566 PRESSAVG: 46721000 36.5629 46.595 -8.38902 46.595 -25.6292 18.1932 -8.38902 18.1932 16.6865 GPRESSAVG: 46721000 37.1307 46.0585 -8.82687 46.6163 -25.0869 18.2353 -5.99858 18.951 17.0063 TIMING: 46721000 CPU: 49772.8, 0.00889631/step Wall: 49772.8, 0.00889631/step, 8.10305 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46721000 1873.8181 10304.9761 6829.4634 77.5104 -68061.9222 -578.2749 0.0000 0.0000 21925.9582 -27628.4709 309.8468 -49554.4291 -27453.9295 309.4488 -77.8900 -66.1721 310957.5163 9.2067 9.6834 PRESSURE: 46721500 50.3844 -622.158 136.408 -622.158 -45.6791 -53.7818 136.408 -53.7818 -322.704 GPRESSURE: 46721500 124.834 -411.013 0.133943 -515.085 -68.1234 -116.156 68.4088 121.924 -323.96 PRESSAVG: 46721500 18.2748 15.4422 -1.18115 15.4422 -17.9903 -3.65038 -1.18115 -3.65038 6.13479 GPRESSAVG: 46721500 17.9334 15.8595 0.307323 16.1675 -17.6034 -2.20074 0.677514 -4.10505 5.41326 TIMING: 46721500 CPU: 49777.2, 0.00890344/step Wall: 49777.2, 0.00890344/step, 8.10832 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46721500 1884.5840 10327.7944 6851.1214 75.8918 -67654.5376 -672.4656 0.0000 0.0000 22031.9412 -27155.6704 311.3445 -49187.6116 -26989.2417 309.8521 -105.9996 -89.0832 312004.6405 2.1397 1.9144 PRESSURE: 46722000 732.777 45.3579 45.7228 45.3579 -258.38 -91.9438 45.7228 -91.9438 252.293 GPRESSURE: 46722000 847.947 96.2838 -87.2555 243.032 -94.7105 -176.704 246.94 -102.991 111.353 PRESSAVG: 46722000 23.3908 44.103 -16.5894 44.103 -33.3848 8.59381 -16.5894 8.59381 -12.3115 GPRESSAVG: 46722000 24.1559 42.7068 -16.6565 45.246 -31.2403 7.18295 -16.7222 7.30429 -12.1258 TIMING: 46722000 CPU: 49781.7, 0.00889376/step Wall: 49781.7, 0.00889376/step, 8.09827 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46722000 1861.5221 10484.8721 6857.7050 85.8628 -67699.2314 -563.4611 0.0000 0.0000 21842.3701 -27130.3604 308.6656 -48972.7305 -26964.1857 310.3279 242.2299 288.1966 311218.8948 -7.4352 -6.4034 LDB: ============= START OF LOAD BALANCING ============== 49784.5 LDB: ============== END OF LOAD BALANCING =============== 49784.5 LDB: =============== DONE WITH MIGRATION ================ 49784.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49784.9 LDB: Largest compute 114 load 0.039130 is 13.0% of average load 0.300702 LDB: Average compute 0.011361 is 3.8% of average load 0.300702 LDB: TIME 49784.9 LOAD: AVG 0.300702 MAX 0.323353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49784.9 LOAD: AVG 0.300702 MAX 0.323353 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49784.9 LOAD: AVG 0.300702 MAX 0.317662 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49784.9 LDB: =============== DONE WITH MIGRATION ================ 49784.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46722500 293.491 -178.897 -76.0203 -178.897 498.012 70.711 -76.0203 70.711 -434.71 GPRESSURE: 46722500 374.125 -23.0639 -40.1488 -165.002 407.341 196.855 -118.466 8.70743 -315.221 PRESSAVG: 46722500 34.4522 -17.371 0.690735 -17.371 9.21477 -69.2655 0.690735 -69.2655 30.3491 GPRESSAVG: 46722500 37.2153 -14.8563 1.04641 -18.4349 6.837 -68.0647 -0.242249 -69.001 31.6012 TIMING: 46722500 CPU: 49786.1, 0.00892641/step Wall: 49786.1, 0.0089264/step, 8.12675 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46722500 1873.6616 10349.3791 6867.3738 84.5707 -67743.6836 -648.6324 0.0000 0.0000 21786.5808 -27430.7500 307.8772 -49217.3308 -27257.6914 310.0438 118.9311 155.4150 309212.3474 24.6720 25.2178 PRESSURE: 46723000 698.678 109.678 -337.414 109.678 664.474 102.1 -337.414 102.1 517.153 GPRESSURE: 46723000 946.827 -73.4614 -357.324 60.4369 554.076 183.211 -434.592 1.63355 425.081 PRESSAVG: 46723000 -81.6476 -9.41327 -26.0823 -9.41327 -34.5105 15.1142 -26.0823 15.1142 -22.9795 GPRESSAVG: 46723000 -80.7204 -11.8487 -26.0712 -7.07688 -33.2414 16.1556 -23.454 13.2938 -24.9281 TIMING: 46723000 CPU: 49790.6, 0.00887634/step Wall: 49790.6, 0.00887634/step, 8.07993 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46723000 1810.7338 10274.9261 6864.4959 80.3510 -67918.2424 -385.2485 0.0000 0.0000 21954.4709 -27318.5133 310.2497 -49272.9842 -27140.6976 309.4863 626.7684 641.9946 311441.8330 -46.3792 -46.2966 PRESSURE: 46723500 -132.781 -240.129 83.94 -240.129 -121.687 -72.6825 83.94 -72.6825 -394.233 GPRESSURE: 46723500 80.9564 -94.5329 153.38 -309.615 -174.461 -120.866 138.102 150.49 -504.396 PRESSAVG: 46723500 -20.47 -42.0341 -39.3942 -42.0341 35.4971 15.937 -39.3942 15.937 28.4979 GPRESSAVG: 46723500 -21.8069 -41.501 -40.6572 -41.5692 36.3666 16.0559 -40.7492 16.9899 28.2419 TIMING: 46723500 CPU: 49795, 0.0089013/step Wall: 49795, 0.0089013/step, 8.10142 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46723500 1873.3416 10352.2064 6837.9073 82.5929 -67749.1497 -608.1890 0.0000 0.0000 21910.1395 -27301.1511 309.6232 -49211.2905 -27134.6250 309.6732 -216.2334 -199.3004 311135.0029 14.5083 14.2672 LDB: ============= START OF LOAD BALANCING ============== 49798.7 LDB: ============== END OF LOAD BALANCING =============== 49798.7 LDB: =============== DONE WITH MIGRATION ================ 49798.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49799.1 LDB: Largest compute 280 load 0.042831 is 14.3% of average load 0.299707 LDB: Average compute 0.011350 is 3.8% of average load 0.299707 LDB: TIME 49799.1 LOAD: AVG 0.299707 MAX 0.324173 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49799.1 LOAD: AVG 0.299707 MAX 0.324173 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49799.1 LOAD: AVG 0.299707 MAX 0.31649 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49799.1 LDB: =============== DONE WITH MIGRATION ================ 49799.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46724000 -10.8145 -67.7819 396.913 -67.7819 283.74 63.5131 396.913 63.5131 49.6314 GPRESSURE: 46724000 62.1148 -68.9847 477.232 -159.863 264.668 -139.782 351.543 -149.392 36.9138 PRESSAVG: 46724000 11.5562 23.3435 -22.0591 23.3435 10.2208 40.2267 -22.0591 40.2267 -40.5246 GPRESSAVG: 46724000 11.0049 22.9312 -22.6201 24.2979 9.40702 41.1666 -23.6602 38.315 -40.0146 TIMING: 46724000 CPU: 49799.5, 0.00894288/step Wall: 49799.5, 0.00894289/step, 8.13803 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46724000 1876.2924 10343.3889 6853.1320 98.4945 -67882.3749 -596.8712 0.0000 0.0000 21838.7940 -27469.1442 308.6150 -49307.9382 -27295.7657 309.0813 107.5190 121.2321 311228.6577 -6.2492 -6.5342 PRESSURE: 46724500 -117.749 160.444 -88.3008 160.444 -397.911 -470.288 -88.3008 -470.288 807.028 GPRESSURE: 46724500 -183.768 52.9622 -56.6558 4.10695 -151.525 -220.313 53.9675 -222.463 774.398 PRESSAVG: 46724500 42.5185 69.3414 -29.838 69.3414 -3.42587 -89.8118 -29.838 -89.8118 1.79071 GPRESSAVG: 46724500 41.5734 69.5565 -29.8405 68.9133 -2.15236 -89.5059 -29.6228 -86.884 0.199114 TIMING: 46724500 CPU: 49803.9, 0.00889129/step Wall: 49803.9, 0.00889129/step, 8.08984 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46724500 1834.9870 10512.5695 6875.3927 84.6386 -67582.2981 -619.9201 0.0000 0.0000 21882.3271 -27012.3033 309.2302 -48894.6304 -26850.0231 309.6914 97.1226 146.3686 311245.6461 13.6278 13.2067 WRITING COORDINATES TO DCD FILE AT STEP 46725000 WRITING COORDINATES TO RESTART FILE AT STEP 46725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46725000 607.288 232.231 -206.834 232.231 -85.8549 327.34 -206.834 327.34 -202.852 GPRESSURE: 46725000 570.513 218.169 -152.898 232.007 -87.6065 425.558 -96.4104 127.6 -176.161 PRESSAVG: 46725000 58.1972 26.2831 -12.7626 26.2831 -32.5143 -24.9511 -12.7626 -24.9511 -12.0962 GPRESSAVG: 46725000 58.6719 27.971 -13.5969 25.7445 -34.375 -25.4852 -11.8564 -26.8393 -11.3013 TIMING: 46725000 CPU: 49808.4, 0.00888821/step Wall: 49808.4, 0.00888821/step, 8.0858 hours remaining, 3762.992188 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: 46725000 1854.0595 10425.0737 6834.7502 89.5834 -67580.6923 -628.4837 0.0000 0.0000 22118.8661 -26886.8431 312.5729 -49005.7092 -26723.8632 311.2041 106.1935 102.2483 311405.6270 4.5289 4.3318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46725000 WRITING VELOCITIES TO RESTART FILE AT STEP 46725000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 49813 LDB: ============== END OF LOAD BALANCING =============== 49813 LDB: =============== DONE WITH MIGRATION ================ 49813 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49813.3 LDB: Largest compute 280 load 0.042752 is 14.3% of average load 0.299060 LDB: Average compute 0.011307 is 3.8% of average load 0.299060 LDB: TIME 49813.3 LOAD: AVG 0.29906 MAX 0.318331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49813.3 LOAD: AVG 0.29906 MAX 0.318331 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49813.3 LOAD: AVG 0.29906 MAX 0.316716 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49813.3 LDB: =============== DONE WITH MIGRATION ================ 49813.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46725500 98.7527 354.284 -347.626 354.284 507.283 154.862 -347.626 154.862 357.775 GPRESSURE: 46725500 85.2255 288.123 -228.687 305.783 567.786 341.03 -159.596 181.593 331.331 PRESSAVG: 46725500 4.841 -31.1119 -40.1558 -31.1119 -49.2494 15.6089 -40.1558 15.6089 -12.7275 GPRESSAVG: 46725500 5.76386 -33.8149 -40.4869 -30.6076 -48.9945 17.1683 -42.8679 13.7872 -12.9303 TIMING: 46725500 CPU: 49812.8, 0.00886416/step Wall: 49812.8, 0.00886415/step, 8.06269 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46725500 1874.2925 10152.4674 6860.4350 78.7018 -67852.8632 -308.5565 0.0000 0.0000 21980.0369 -27215.4862 310.6110 -49195.5231 -27048.4276 309.6092 321.2704 328.1141 311457.9128 -19.0453 -18.7203 PRESSURE: 46726000 -490.089 120.698 166.283 120.698 3.64766 56.912 166.283 56.912 428.829 GPRESSURE: 46726000 -556.185 89.3356 225.225 -33.0033 154.445 -36.1242 124.996 98.4118 412.188 PRESSAVG: 46726000 13.7272 14.3923 -43.8718 14.3923 -30.5459 -53.1178 -43.8718 -53.1178 5.5976 GPRESSAVG: 46726000 13.4472 14.726 -43.3516 16.7589 -30.7517 -54.8325 -42.1875 -51.0367 5.32358 TIMING: 46726000 CPU: 49817.2, 0.00885272/step Wall: 49817.2, 0.00885273/step, 8.05106 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46726000 1903.9170 10336.7849 6817.9390 90.7026 -67125.8695 -865.9947 0.0000 0.0000 21890.2742 -26952.2465 309.3425 -48842.5207 -26779.1075 309.7160 -19.2039 3.4823 311528.4440 -3.7404 -3.9936 PRESSURE: 46726500 117.747 122.874 -89.4855 122.874 -299.515 -363.634 -89.4855 -363.634 110.511 GPRESSURE: 46726500 4.84069 -52.9611 -92.7965 236.544 -253.033 -439.561 -256.954 -303.243 203.556 PRESSAVG: 46726500 1.02967 66.9482 1.39394 66.9482 59.9441 -13.2473 1.39394 -13.2473 -27.5511 GPRESSAVG: 46726500 1.7252 66.8535 0.874571 67.8143 60.5501 -13.3364 0.749526 -14.4071 -25.3648 TIMING: 46726500 CPU: 49821.7, 0.00888245/step Wall: 49821.7, 0.00888244/step, 8.07686 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46726500 1886.5514 10385.7566 6853.8815 84.2470 -67412.1824 -753.6790 0.0000 0.0000 21691.9496 -27263.4752 306.5399 -48955.4248 -27095.1856 310.0654 -23.7521 -14.8785 312888.4585 11.1409 12.3035 LDB: ============= START OF LOAD BALANCING ============== 49827.2 LDB: ============== END OF LOAD BALANCING =============== 49827.2 LDB: =============== DONE WITH MIGRATION ================ 49827.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49827.5 LDB: Largest compute 2457 load 0.038123 is 12.7% of average load 0.300488 LDB: Average compute 0.011325 is 3.8% of average load 0.300488 LDB: TIME 49827.5 LOAD: AVG 0.300488 MAX 0.329495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49827.5 LOAD: AVG 0.300488 MAX 0.329495 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49827.5 LOAD: AVG 0.300488 MAX 0.318377 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49827.5 LDB: =============== DONE WITH MIGRATION ================ 49827.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46727000 -176.461 -255.415 188.254 -255.415 -109.347 124.172 188.254 124.172 228.153 GPRESSURE: 46727000 -161.254 -285.549 333.82 -240.786 55.0156 39.937 113.229 108.325 39.2953 PRESSAVG: 46727000 -90.2541 64.8454 -11.6356 64.8454 43.4749 -67.4933 -11.6356 -67.4933 -25.6931 GPRESSAVG: 46727000 -90.6485 63.4181 -10.7568 64.1626 42.3099 -67.4346 -10.4657 -68.1681 -26.6113 TIMING: 46727000 CPU: 49826.1, 0.00891145/step Wall: 49826.1, 0.00891146/step, 8.102 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46727000 1852.6250 10308.0790 6856.4967 77.3542 -67635.3899 -629.9034 0.0000 0.0000 21908.7179 -27262.0205 309.6032 -49170.7384 -27080.2473 309.9544 -19.2183 -22.3143 311828.2073 -24.1575 -24.9833 PRESSURE: 46727500 381.758 -183.486 -256.763 -183.486 85.6179 -101.042 -256.763 -101.042 -4.60701 GPRESSURE: 46727500 322.84 -99.4249 -337.038 23.3665 137.64 -122.816 -100.388 -169.863 107.191 PRESSAVG: 46727500 9.80697 -4.34119 48.2593 -4.34119 83.3122 -8.29528 48.2593 -8.29528 -28.3007 GPRESSAVG: 46727500 9.33436 -2.72214 49.3274 -4.22205 85.308 -9.4053 48.9384 -7.20537 -27.9282 TIMING: 46727500 CPU: 49830.6, 0.00886891/step Wall: 49830.6, 0.00886891/step, 8.06209 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46727500 1797.6694 10380.4345 6895.5667 78.3279 -67733.8461 -575.6966 0.0000 0.0000 21878.8600 -27278.6842 309.1812 -49157.5442 -27101.6970 309.7260 154.2563 189.2237 310988.3948 21.6062 22.2381 PRESSURE: 46728000 120.143 -319.632 135.65 -319.632 61.2214 -6.63964 135.65 -6.63964 123.728 GPRESSURE: 46728000 169.785 -104.116 86.45 -185.233 -24.3714 45.8986 -104.058 -138.293 174.319 PRESSAVG: 46728000 -6.63438 5.27189 12.2561 5.27189 -8.50736 -21.691 12.2561 -21.691 -4.07675 GPRESSAVG: 46728000 -4.64915 2.18441 11.3577 4.37987 -7.81113 -20.9958 12.7005 -22.9364 -5.83216 TIMING: 46728000 CPU: 49835, 0.00884681/step Wall: 49835, 0.00884681/step, 8.04077 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46728000 1868.8739 10455.3058 6846.8045 85.8775 -67954.9431 -379.0101 0.0000 0.0000 22040.5542 -27036.5373 311.4662 -49077.0915 -26864.3273 310.3032 101.6975 106.5775 310699.4577 -6.4062 -6.0975 PRESSURE: 46728500 -280.635 276.146 52.6881 276.146 27.2307 95.3346 52.6881 95.3346 -14.7714 GPRESSURE: 46728500 -196.894 134.554 56.3803 -27.6772 29.101 89.4952 98.5511 234.138 -29.9026 PRESSAVG: 46728500 -32.5177 -7.87857 -49.282 -7.87857 74.8291 -30.0665 -49.282 -30.0665 49.5108 GPRESSAVG: 46728500 -31.9225 -8.3465 -47.8533 -8.12476 73.6871 -29.5832 -49.0249 -27.2345 51.3926 TIMING: 46728500 CPU: 49839.4, 0.00882793/step Wall: 49839.4, 0.00882793/step, 8.02238 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46728500 1875.2794 10322.7534 6850.4818 93.5374 -67692.1299 -673.5002 0.0000 0.0000 21928.7483 -27294.8298 309.8862 -49223.5782 -27132.3912 310.5132 -89.3920 -65.8986 310779.6962 30.6074 31.0524 LDB: ============= START OF LOAD BALANCING ============== 49841.4 LDB: ============== END OF LOAD BALANCING =============== 49841.4 LDB: =============== DONE WITH MIGRATION ================ 49841.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49841.7 LDB: Largest compute 2537 load 0.040045 is 13.4% of average load 0.299948 LDB: Average compute 0.011352 is 3.8% of average load 0.299948 LDB: TIME 49841.7 LOAD: AVG 0.299948 MAX 0.3209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49841.7 LOAD: AVG 0.299948 MAX 0.3209 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49841.7 LOAD: AVG 0.299948 MAX 0.317532 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49841.7 LDB: =============== DONE WITH MIGRATION ================ 49841.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46729000 279.023 -90.1107 70.2088 -90.1107 -460.778 279.829 70.2088 279.829 159.98 GPRESSURE: 46729000 264.052 -186.215 9.54229 -79.3948 -376.966 394.408 -91.6861 50.0136 120.956 PRESSAVG: 46729000 6.73157 5.02986 -10.4916 5.02986 -31.9867 51.3693 -10.4916 51.3693 -5.58281 GPRESSAVG: 46729000 5.97105 7.08476 -11.3474 5.09526 -32.7178 52.8537 -12.4319 50.3386 -5.20384 TIMING: 46729000 CPU: 49843.9, 0.00891521/step Wall: 49843.9, 0.00891522/step, 8.10046 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46729000 1907.6081 10434.9118 6877.0500 93.4945 -67998.9891 -470.1904 0.0000 0.0000 22081.1436 -27074.9714 312.0398 -49156.1150 -26910.1465 310.0127 -7.2585 2.6805 311648.9318 -10.2793 -10.6502 PRESSURE: 46729500 448.805 -396.327 -396.813 -396.327 453.507 -331.504 -396.813 -331.504 -469.358 GPRESSURE: 46729500 245.805 -573.297 -468.717 -234.616 576.46 -210.018 -510.264 -340.201 -300.814 PRESSAVG: 46729500 35.5636 -9.30546 -19.9524 -9.30546 -30.9261 17.2084 -19.9524 17.2084 33.4508 GPRESSAVG: 46729500 35.219 -10.052 -19.1508 -10.3009 -30.5165 15.3755 -19.0551 17.8722 31.0088 TIMING: 46729500 CPU: 49848.3, 0.00883167/step Wall: 49848.3, 0.00883167/step, 8.02333 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46729500 1849.9784 10467.8527 6855.0556 83.5618 -68123.5193 -322.9560 0.0000 0.0000 21837.0139 -27353.0130 308.5899 -49190.0268 -27187.4482 310.9741 144.3181 173.8169 310777.2962 12.6961 11.9038 WRITING COORDINATES TO DCD FILE AT STEP 46730000 WRITING COORDINATES TO RESTART FILE AT STEP 46730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46730000 122.745 442.083 -175.941 442.083 -628.158 229.973 -175.941 229.973 642.405 GPRESSURE: 46730000 250.763 446.731 -175.388 441.369 -514.37 227.573 -226.275 24.2553 476.309 PRESSAVG: 46730000 -23.6502 -8.30734 -30.2739 -8.30734 -28.6933 -50.6378 -30.2739 -50.6378 26.883 GPRESSAVG: 46730000 -24.2659 -9.2939 -31.4055 -5.1884 -30.5727 -48.7604 -30.7687 -50.2352 27.3913 TIMING: 46730000 CPU: 49852.7, 0.00890374/step Wall: 49852.7, 0.00890374/step, 8.08757 hours remaining, 3762.992188 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: 46730000 1840.7470 10371.5797 6914.2863 78.4315 -67989.6763 -545.4241 0.0000 0.0000 21966.2687 -27363.7871 310.4164 -49330.0558 -27189.7673 309.9262 45.6640 70.9009 309799.1206 -8.4868 -9.1491 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46730000 LDB: ============= START OF LOAD BALANCING ============== 49855.6 LDB: ============== END OF LOAD BALANCING =============== 49855.6 LDB: =============== DONE WITH MIGRATION ================ 49855.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49855.9 LDB: Largest compute 2615 load 0.037117 is 12.3% of average load 0.301608 LDB: Average compute 0.011378 is 3.8% of average load 0.301608 LDB: TIME 49855.9 LOAD: AVG 0.301608 MAX 0.325396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49855.9 LOAD: AVG 0.301608 MAX 0.325396 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49855.9 LOAD: AVG 0.301608 MAX 0.319429 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49855.9 LDB: =============== DONE WITH MIGRATION ================ 49855.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46730500 55.1171 61.3214 109.614 61.3214 -230.654 335.014 109.614 335.014 -419.698 GPRESSURE: 46730500 -51.494 242.179 -20.5497 -112.235 69.3001 305.419 -113.594 323.27 -567.422 PRESSAVG: 46730500 -52.0787 6.39025 37.2953 6.39025 70.4245 -23.4875 37.2953 -23.4875 -7.3098 GPRESSAVG: 46730500 -53.4228 6.46737 37.6874 5.35539 69.072 -24.0145 34.8017 -21.9274 -7.97221 TIMING: 46730500 CPU: 49857.2, 0.00888908/step Wall: 49857.2, 0.00888908/step, 8.07301 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46730500 1853.6459 10415.6249 6944.8121 71.0534 -67845.0660 -633.0011 0.0000 0.0000 21835.6174 -27357.3135 308.5701 -49192.9308 -27177.8405 309.2848 -198.4116 -183.2054 310068.7603 3.6787 2.5590 PRESSURE: 46731000 -316.04 -61.4825 -364.587 -61.4825 31.891 354.886 -364.587 354.886 -300.105 GPRESSURE: 46731000 -304.495 -63.803 -416.436 -474.772 77.165 230.032 -270.366 231.35 -268.871 PRESSAVG: 46731000 1.64865 -12.013 1.08507 -12.013 -38.1318 60.1644 1.08507 60.1644 -1.17945 GPRESSAVG: 46731000 1.8201 -14.7738 0.14542 -11.122 -39.1301 62.8843 1.59369 56.9384 -1.21429 TIMING: 46731000 CPU: 49861.6, 0.00884729/step Wall: 49861.6, 0.00884729/step, 8.03383 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46731000 1834.8454 10288.3657 6903.0880 75.0048 -67635.4665 -721.0945 0.0000 0.0000 21779.9678 -27475.2892 307.7837 -49255.2570 -27303.4938 309.7068 -194.7515 -165.4004 312077.2153 -12.5542 -12.8414 PRESSURE: 46731500 -157.606 302.864 -205.385 302.864 -581.209 -144.737 -205.385 -144.737 94.0215 GPRESSURE: 46731500 -240.9 18.667 -137.208 173.046 -543.495 -46.9755 -239.61 -458.873 184.842 PRESSAVG: 46731500 -33.5898 -16.6809 -36.7235 -16.6809 -6.43214 -37.2275 -36.7235 -37.2275 1.47245 GPRESSAVG: 46731500 -36.0203 -15.3428 -36.9386 -15.4227 -5.97453 -39.5234 -37.6209 -36.0371 1.53177 TIMING: 46731500 CPU: 49866, 0.0088599/step Wall: 49866, 0.0088599/step, 8.04405 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46731500 1919.9161 10305.4320 6865.8389 69.9587 -67645.1309 -745.7228 0.0000 0.0000 21629.5962 -27600.1118 305.6587 -49229.7080 -27433.8235 308.8575 -214.9313 -199.8508 310580.0114 -12.8498 -13.4877 LDB: ============= START OF LOAD BALANCING ============== 49869.7 LDB: ============== END OF LOAD BALANCING =============== 49869.7 LDB: =============== DONE WITH MIGRATION ================ 49869.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49870.1 LDB: Largest compute 117 load 0.036970 is 12.3% of average load 0.300142 LDB: Average compute 0.011407 is 3.8% of average load 0.300142 LDB: TIME 49870.1 LOAD: AVG 0.300142 MAX 0.321587 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49870.1 LOAD: AVG 0.300142 MAX 0.321587 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49870.1 LOAD: AVG 0.300142 MAX 0.317826 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49870.1 LDB: =============== DONE WITH MIGRATION ================ 49870.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46732000 -303.182 -5.6883 -409.188 -5.6883 119.17 -142.025 -409.188 -142.025 -449.688 GPRESSURE: 46732000 -285.333 -10.3845 -145.489 -2.11166 338.421 -107.721 -273.478 -189.322 -637.296 PRESSAVG: 46732000 -84.236 -20.5235 -57.403 -20.5235 38.6588 0.941316 -57.403 0.941316 -18.7017 GPRESSAVG: 46732000 -83.2457 -20.6891 -56.0437 -21.5902 39.3419 1.89479 -56.8606 2.22898 -19.0458 TIMING: 46732000 CPU: 49870.5, 0.00890485/step Wall: 49870.5, 0.00890485/step, 8.08362 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46732000 1851.0609 10313.1905 6894.8293 81.8571 -67789.5544 -517.7498 0.0000 0.0000 21782.3548 -27384.0115 307.8175 -49166.3663 -27212.5104 308.9300 -211.2332 -194.7359 311466.0298 -21.4263 -20.9832 PRESSURE: 46732500 -117.92 56.0493 -215.704 56.0493 337.126 -76.1569 -215.704 -76.1569 -98.6504 GPRESSURE: 46732500 34.7095 251.448 -152.182 252.386 316.5 -175.644 -155.024 92.5734 -169.056 PRESSAVG: 46732500 -50.2624 20.4133 -9.70496 20.4133 -0.550424 39.887 -9.70496 39.887 -5.3276 GPRESSAVG: 46732500 -49.2813 23.7237 -9.87451 22.5705 -2.55634 38.5127 -9.91147 40.4798 -5.12938 TIMING: 46732500 CPU: 49874.9, 0.00889753/step Wall: 49874.9, 0.00889753/step, 8.07575 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46732500 1893.0507 10277.1292 6867.4310 74.1468 -67590.6830 -734.6340 0.0000 0.0000 21946.6189 -27266.9405 310.1388 -49213.5594 -27093.2137 309.3064 40.1854 60.7179 310362.1470 -18.7135 -18.9890 PRESSURE: 46733000 -88.9115 140.252 -420.094 140.252 316.164 -12.0294 -420.094 -12.0294 -74.7785 GPRESSURE: 46733000 29.7442 7.42267 -308.1 -17.2353 296.602 9.24401 -484.349 83.3998 -141.926 PRESSAVG: 46733000 7.72843 27.0456 -15.0722 27.0456 4.49552 55.6756 -15.0722 55.6756 -3.38587 GPRESSAVG: 46733000 8.98176 25.7167 -15.9125 23.7346 5.91591 56.302 -15.3778 55.287 -2.17592 TIMING: 46733000 CPU: 49879.4, 0.00887785/step Wall: 49879.4, 0.00887785/step, 8.05665 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46733000 1822.9732 10281.5697 6856.1834 79.6689 -67661.7897 -762.3858 0.0000 0.0000 21847.3870 -27536.3933 308.7365 -49383.7804 -27359.9370 308.9914 50.8245 61.4732 310140.6805 2.9460 4.2406 LDB: ============= START OF LOAD BALANCING ============== 49884 LDB: ============== END OF LOAD BALANCING =============== 49884 LDB: =============== DONE WITH MIGRATION ================ 49884 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49884.3 LDB: Largest compute 2455 load 0.038545 is 12.8% of average load 0.300848 LDB: Average compute 0.011386 is 3.8% of average load 0.300848 LDB: TIME 49884.3 LOAD: AVG 0.300848 MAX 0.325624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49884.3 LOAD: AVG 0.300848 MAX 0.325624 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49884.3 LOAD: AVG 0.300848 MAX 0.318712 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49884.3 LDB: =============== DONE WITH MIGRATION ================ 49884.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46733500 108.807 -104.657 -235.793 -104.657 -163.173 -529.124 -235.793 -529.124 -2.75273 GPRESSURE: 46733500 2.22858 239.624 -179.092 140.389 -188.195 -471.101 -353.228 -237.899 177.04 PRESSAVG: 46733500 -42.4801 30.9257 -96.5534 30.9257 41.7421 10.0378 -96.5534 10.0378 -17.3826 GPRESSAVG: 46733500 -44.4606 30.7107 -96.693 31.5529 40.7155 9.99883 -99.4058 9.40283 -15.3041 TIMING: 46733500 CPU: 49883.8, 0.00892397/step Wall: 49883.8, 0.00892397/step, 8.09727 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46733500 1812.9321 10352.1751 6839.9553 85.5899 -67714.7458 -707.2546 0.0000 0.0000 21778.7981 -27552.5500 307.7672 -49331.3481 -27381.6120 308.1829 -19.0396 -2.9754 310309.6596 -6.0402 -6.3497 PRESSURE: 46734000 -470.169 206.324 -294.748 206.324 -475.905 -227.964 -294.748 -227.964 508.472 GPRESSURE: 46734000 -408.79 69.9425 -261.602 225.948 -314.059 -47.3839 -336.912 -249.311 357.571 PRESSAVG: 46734000 13.0202 28.6763 -96.1072 28.6763 5.55458 47.6839 -96.1072 47.6839 -12.3699 GPRESSAVG: 46734000 12.4248 27.3132 -95.5763 28.8914 5.00595 48.0523 -94.8816 48.4262 -11.4855 TIMING: 46734000 CPU: 49888.3, 0.00892963/step Wall: 49888.3, 0.00892963/step, 8.10116 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46734000 1936.1758 10386.8231 6843.4332 84.8987 -67628.3483 -799.3203 0.0000 0.0000 21861.2508 -27315.0871 308.9324 -49176.3378 -27158.6479 308.4844 -145.8671 -121.7593 310454.1625 2.0683 1.9817 PRESSURE: 46734500 326.795 253.265 149.306 253.265 12.4597 -515.044 149.306 -515.044 389.418 GPRESSURE: 46734500 387.812 248.198 98.7597 273.607 62.3599 -552.84 17.2121 -477.913 385.401 PRESSAVG: 46734500 -26.1768 71.3877 -30.9601 71.3877 -65.4468 -51.2 -30.9601 -51.2 -7.91856 GPRESSAVG: 46734500 -25.7602 73.2336 -31.2365 70.7867 -64.5924 -51.791 -29.5851 -51.0498 -9.10604 TIMING: 46734500 CPU: 49892.7, 0.00886858/step Wall: 49892.7, 0.00886858/step, 8.04454 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46734500 1868.0196 10483.1585 6845.1207 89.5429 -67943.3579 -405.4742 0.0000 0.0000 21990.5801 -27072.4103 310.7600 -49062.9904 -26900.4250 310.1506 242.8906 278.5245 312447.5674 -33.1807 -33.1529 LDB: ============= START OF LOAD BALANCING ============== 49898.2 LDB: ============== END OF LOAD BALANCING =============== 49898.2 LDB: =============== DONE WITH MIGRATION ================ 49898.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49898.6 LDB: Largest compute 280 load 0.039950 is 13.2% of average load 0.302031 LDB: Average compute 0.011345 is 3.8% of average load 0.302031 LDB: TIME 49898.6 LOAD: AVG 0.302031 MAX 0.323569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49898.6 LOAD: AVG 0.302031 MAX 0.323569 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49898.6 LOAD: AVG 0.302031 MAX 0.318958 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49898.6 LDB: =============== DONE WITH MIGRATION ================ 49898.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46735000 WRITING COORDINATES TO RESTART FILE AT STEP 46735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46735000 165.31 211.731 -97.1618 211.731 -407.045 174.097 -97.1618 174.097 215.04 GPRESSURE: 46735000 126.782 226.468 -102.442 -19.6897 -408.099 213.955 16.2559 7.29085 273.045 PRESSAVG: 46735000 12.1621 69.1846 -90.0387 69.1846 3.90577 -26.9357 -90.0387 -26.9357 17.863 GPRESSAVG: 46735000 11.8944 68.2766 -89.8541 67.5488 3.28573 -28.9096 -88.2092 -28.3378 18.6824 TIMING: 46735000 CPU: 49897.2, 0.00895585/step Wall: 49897.2, 0.00895585/step, 8.12246 hours remaining, 3762.992188 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: 46735000 1914.5466 10350.6577 6866.0256 87.7969 -67580.2234 -674.9662 0.0000 0.0000 21970.1326 -27066.0303 310.4710 -49036.1628 -26894.3907 310.7979 -8.8984 -2.7573 311542.5211 11.3103 11.2875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46735000 PRESSURE: 46735500 -458.776 -15.7941 87.2253 -15.7941 -371.903 -497.66 87.2253 -497.66 351.941 GPRESSURE: 46735500 -382.533 -48.8302 -121.154 -92.6037 -382.078 -483.284 50.2964 -398.071 334.946 PRESSAVG: 46735500 -9.2097 49.6896 -65.3246 49.6896 21.611 -19.8726 -65.3246 -19.8726 28.5899 GPRESSAVG: 46735500 -10.6139 50.5233 -67.2301 50.6762 20.22 -18.5379 -63.9687 -18.2528 29.3277 TIMING: 46735500 CPU: 49901.6, 0.00888305/step Wall: 49901.6, 0.00888305/step, 8.0552 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46735500 1848.1642 10246.2386 6921.1013 93.8702 -67635.7672 -659.9580 0.0000 0.0000 22108.1923 -27078.1587 312.4220 -49186.3510 -26891.5516 310.7626 -159.5792 -143.2214 311549.4632 13.6637 12.9779 PRESSURE: 46736000 15.8378 251.595 -82.9456 251.595 -633.981 -224.831 -82.9456 -224.831 -403.798 GPRESSURE: 46736000 -43.4168 359.014 153.556 134.986 -520.118 -438.775 -393.547 -267.565 -435.599 PRESSAVG: 46736000 11.7928 -6.95063 -30.2857 -6.95063 101.875 -32.9985 -30.2857 -32.9985 16.6673 GPRESSAVG: 46736000 13.6218 -6.16918 -29.5826 -6.80694 102.061 -31.0245 -30.1659 -33.5949 15.7487 TIMING: 46736000 CPU: 49906.1, 0.00888549/step Wall: 49906.1, 0.00888549/step, 8.05617 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46736000 1834.7051 10369.8240 6925.8183 81.2664 -67833.2217 -731.8389 0.0000 0.0000 22067.8201 -27285.6267 311.8515 -49353.4468 -27110.2053 310.4345 -340.6471 -333.0446 311379.3591 43.4451 43.8104 PRESSURE: 46736500 -346.92 -288.177 250.266 -288.177 129.872 257.11 250.266 257.11 -133.803 GPRESSURE: 46736500 -417.915 -366.622 164.747 -307.23 163.646 431.198 87.9045 -89.861 -69.8328 PRESSAVG: 46736500 -61.7525 -26.2514 -12.1305 -26.2514 58.1979 17.6562 -12.1305 17.6562 17.3518 GPRESSAVG: 46736500 -62.0737 -26.5917 -14.9226 -26.0548 58.0604 18.3747 -11.2398 20.2455 18.2212 TIMING: 46736500 CPU: 49910.5, 0.00890679/step Wall: 49910.5, 0.00890679/step, 8.07425 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46736500 1919.2952 10553.5382 6882.1383 76.0878 -67904.2689 -586.9363 0.0000 0.0000 21869.7694 -27190.3763 309.0528 -49060.1457 -27035.7614 310.3926 -116.9505 -108.0337 310856.3965 4.5991 4.7360 LDB: ============= START OF LOAD BALANCING ============== 49912.5 LDB: ============== END OF LOAD BALANCING =============== 49912.5 LDB: =============== DONE WITH MIGRATION ================ 49912.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49912.8 LDB: Largest compute 280 load 0.037823 is 12.6% of average load 0.301159 LDB: Average compute 0.011352 is 3.8% of average load 0.301159 LDB: TIME 49912.9 LOAD: AVG 0.301159 MAX 0.323048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49912.9 LOAD: AVG 0.301159 MAX 0.323048 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49912.9 LOAD: AVG 0.301159 MAX 0.317606 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49912.9 LDB: =============== DONE WITH MIGRATION ================ 49912.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46737000 255.545 133.54 -261.634 133.54 -130.854 106.291 -261.634 106.291 532.83 GPRESSURE: 46737000 268.622 74.833 -324.635 188.023 -201.859 28.2971 -86.2054 -9.16573 580.369 PRESSAVG: 46737000 -43.5488 26.6241 -65.8811 26.6241 100.788 20.224 -65.8811 20.224 -1.96445 GPRESSAVG: 46737000 -44.7146 26.8364 -67.4231 26.7871 100.27 20.8376 -64.2175 19.4755 -1.23047 TIMING: 46737000 CPU: 49915, 0.00890122/step Wall: 49915, 0.00890122/step, 8.06797 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46737000 1874.3994 10353.7258 6895.1719 78.4584 -68060.7324 -545.5111 0.0000 0.0000 22006.3469 -27398.1410 310.9828 -49404.4879 -27225.4743 309.6076 219.1739 215.7106 311488.9706 18.4249 18.1082 PRESSURE: 46737500 160.418 -210.008 -422.97 -210.008 200.368 -111.407 -422.97 -111.407 160.31 GPRESSURE: 46737500 94.0178 51.7969 -272.351 -263.847 230.699 -127.997 -466.174 -380.138 282.677 PRESSAVG: 46737500 -40.6903 21.5587 -77.1259 21.5587 43.0664 -5.49218 -77.1259 -5.49218 29.089 GPRESSAVG: 46737500 -41.1305 21.1068 -75.5495 18.4901 44.095 -4.16097 -77.2442 -5.51659 30.7782 TIMING: 46737500 CPU: 49919.5, 0.00892709/step Wall: 49919.5, 0.00892709/step, 8.09017 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46737500 1820.2020 10285.5811 6887.0986 79.9868 -67736.1504 -551.4309 0.0000 0.0000 21859.4155 -27355.2974 308.9064 -49214.7128 -27183.9441 308.8473 173.6989 202.4648 310828.3750 10.4884 11.2476 PRESSURE: 46738000 -0.966059 89.1144 59.36 89.1144 -347.436 -542.101 59.36 -542.101 199.654 GPRESSURE: 46738000 -15.3557 57.1832 -55.0235 -3.71306 -209.637 -547.416 -73.5377 -420.772 116.478 PRESSAVG: 46738000 -33.714 -20.5979 -52.35 -20.5979 -3.07027 -42.1002 -52.35 -42.1002 14.9342 GPRESSAVG: 46738000 -32.7522 -15.27 -53.0115 -18.6705 -4.60896 -43.7618 -53.3379 -42.0126 14.0357 TIMING: 46738000 CPU: 49923.9, 0.0089222/step Wall: 49923.9, 0.0089222/step, 8.08451 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46738000 1850.8626 10371.1091 6884.3943 81.1361 -67626.1656 -732.2754 0.0000 0.0000 21826.8813 -27344.0576 308.4467 -49170.9389 -27175.8624 309.1339 -49.5826 -36.1714 311052.6266 -7.2834 -7.7751 LDB: ============= START OF LOAD BALANCING ============== 49926.8 LDB: ============== END OF LOAD BALANCING =============== 49926.8 LDB: =============== DONE WITH MIGRATION ================ 49926.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49927.1 LDB: Largest compute 84 load 0.036357 is 12.1% of average load 0.300454 LDB: Average compute 0.011367 is 3.8% of average load 0.300454 LDB: TIME 49927.1 LOAD: AVG 0.300454 MAX 0.319983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49927.1 LOAD: AVG 0.300454 MAX 0.319983 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49927.1 LOAD: AVG 0.300454 MAX 0.317986 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49927.1 LDB: =============== DONE WITH MIGRATION ================ 49927.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46738500 -544.611 2.82247 374.427 2.82247 168.088 -81.8662 374.427 -81.8662 -532.652 GPRESSURE: 46738500 -457.763 -208.3 456.844 -111.445 65.7681 -20.4417 384.414 -41.4079 -449.527 PRESSAVG: 46738500 -63.2413 -41.439 -75.321 -41.439 69.9886 -28.7922 -75.321 -28.7922 34.7573 GPRESSAVG: 46738500 -62.5275 -43.6534 -75.3609 -40.3472 69.7387 -27.939 -73.2849 -29.712 32.6085 TIMING: 46738500 CPU: 49928.4, 0.00895383/step Wall: 49928.4, 0.00895383/step, 8.11192 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46738500 1908.1868 10263.8592 6813.4346 76.7633 -67387.7448 -753.0927 0.0000 0.0000 21804.4947 -27274.0990 308.1303 -49078.5936 -27101.9839 309.0808 -303.0585 -280.5071 311568.4465 13.8349 13.2732 PRESSURE: 46739000 336.465 -127.315 -367.201 -127.315 3.79291 -27.4941 -367.201 -27.4941 426.526 GPRESSURE: 46739000 202.516 -234.816 -374.826 -185.592 219.805 -43.2365 -599.423 -60.308 382.248 PRESSAVG: 46739000 -35.6683 -27.4332 -15.1714 -27.4332 79.3574 62.7155 -15.1714 62.7155 -25.7177 GPRESSAVG: 46739000 -35.5107 -27.6582 -16.2669 -28.2169 79.7762 62.2093 -16.6771 61.0549 -23.0179 TIMING: 46739000 CPU: 49932.9, 0.00892939/step Wall: 49932.9, 0.00892939/step, 8.08854 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46739000 1868.3094 10350.5876 6828.0443 72.9881 -67541.5500 -685.7593 0.0000 0.0000 22073.5404 -27033.8396 311.9323 -49107.3799 -26862.9132 310.2611 255.5946 268.1896 310121.9053 5.9905 7.0825 PRESSURE: 46739500 146.4 20.9503 -668.227 20.9503 94.7895 -132.677 -668.227 -132.677 151.078 GPRESSURE: 46739500 95.7317 64.2909 -717.121 79.9392 246.362 -114.128 -435.936 -134.645 120.438 PRESSAVG: 46739500 23.4057 32.2072 -30.2526 32.2072 -41.346 9.42153 -30.2526 9.42153 -14.3262 GPRESSAVG: 46739500 25.2101 32.8723 -28.0082 30.6405 -40.903 11.5048 -31.4358 7.95534 -15.0391 TIMING: 46739500 CPU: 49937.3, 0.00891784/step Wall: 49937.3, 0.00891783/step, 8.07683 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46739500 1834.2670 10375.4385 6923.7538 82.6885 -67682.7328 -636.6691 0.0000 0.0000 21966.8092 -27136.4450 310.4241 -49103.2542 -26970.0497 311.2069 130.7558 154.1772 312568.3178 -10.7555 -10.2440 LDB: ============= START OF LOAD BALANCING ============== 49941.1 LDB: ============== END OF LOAD BALANCING =============== 49941.1 LDB: =============== DONE WITH MIGRATION ================ 49941.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49941.4 LDB: Largest compute 85 load 0.038152 is 12.7% of average load 0.300881 LDB: Average compute 0.011376 is 3.8% of average load 0.300881 LDB: TIME 49941.4 LOAD: AVG 0.300881 MAX 0.322696 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49941.4 LOAD: AVG 0.300881 MAX 0.322696 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49941.4 LOAD: AVG 0.300881 MAX 0.318794 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49941.4 LDB: =============== DONE WITH MIGRATION ================ 49941.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46740000 WRITING COORDINATES TO RESTART FILE AT STEP 46740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46740000 708.68 -263.311 163.836 -263.311 538.271 -248.717 163.836 -248.717 1024.66 GPRESSURE: 46740000 853.555 -300.212 222.27 -436.041 485.61 -206.783 250.225 -237.141 921.031 PRESSAVG: 46740000 0.956292 13.7297 -43.0319 13.7297 20.938 -39.7877 -43.0319 -39.7877 45.7494 GPRESSAVG: 46740000 2.08956 12.9458 -41.4598 13.8384 16.5776 -40.5563 -43.9166 -41.165 46.666 TIMING: 46740000 CPU: 49941.8, 0.00902481/step Wall: 49941.8, 0.00902481/step, 8.17246 hours remaining, 3762.992188 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: 46740000 1848.3736 10374.4169 6858.3472 82.0305 -67568.2841 -624.7691 0.0000 0.0000 22026.5305 -27003.3545 311.2680 -49029.8850 -26821.1154 310.6339 757.2037 753.3987 310907.1562 22.5479 21.7777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46740000 PRESSURE: 46740500 193.478 -203.421 85.6999 -203.421 -165.389 -299.154 85.6999 -299.154 598.829 GPRESSURE: 46740500 149.302 -175.726 175.81 -73.5531 -83.1172 -114.155 94.9831 -106.769 674.138 PRESSAVG: 46740500 -35.6204 16.011 -61.0811 16.011 33.448 -29.915 -61.0811 -29.915 38.5469 GPRESSAVG: 46740500 -35.9534 17.7622 -62.144 17.4347 35.2018 -28.6212 -59.8388 -28.7829 38.7159 TIMING: 46740500 CPU: 49946.3, 0.00891928/step Wall: 49946.3, 0.00891928/step, 8.07567 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46740500 1868.4596 10345.9412 6907.2567 77.1385 -67723.7032 -408.1722 0.0000 0.0000 21991.0903 -26941.9890 310.7672 -48933.0793 -26768.5949 311.1381 208.9728 246.7745 310763.5589 12.1248 12.6547 PRESSURE: 46741000 -815.794 281.334 -210.358 281.334 -310.074 242.874 -210.358 242.874 -101.474 GPRESSURE: 46741000 -817.196 362.245 -168.658 366.64 -334.952 204.944 -394.12 236.022 -15.659 PRESSAVG: 46741000 -94.7666 57.4819 -39.3459 57.4819 67.1967 -18.8417 -39.3459 -18.8417 -12.0381 GPRESSAVG: 46741000 -95.3865 55.1801 -40.6272 57.7644 66.5167 -19.2744 -38.1252 -20.0215 -13.4417 TIMING: 46741000 CPU: 49950.8, 0.00895201/step Wall: 49950.8, 0.00895201/step, 8.10406 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46741000 1859.2706 10445.4725 6840.9951 80.1098 -67565.8549 -750.8385 0.0000 0.0000 21999.3261 -27091.5192 310.8836 -49090.8454 -26910.4863 310.8427 -409.1138 -389.2691 312136.8513 -13.2027 -14.1038 LDB: ============= START OF LOAD BALANCING ============== 49955.4 LDB: ============== END OF LOAD BALANCING =============== 49955.4 LDB: =============== DONE WITH MIGRATION ================ 49955.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49955.8 LDB: Largest compute 280 load 0.037117 is 12.3% of average load 0.300568 LDB: Average compute 0.011351 is 3.8% of average load 0.300568 LDB: TIME 49955.8 LOAD: AVG 0.300568 MAX 0.318683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49955.8 LOAD: AVG 0.300568 MAX 0.318683 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49955.8 LOAD: AVG 0.300568 MAX 0.318351 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49955.8 LDB: =============== DONE WITH MIGRATION ================ 49955.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46741500 303.978 -169.879 322.424 -169.879 747.721 -342.793 322.424 -342.793 581.162 GPRESSURE: 46741500 252.931 -264.034 242.834 -157.409 774.972 -227.553 369.104 -237.085 651.244 PRESSAVG: 46741500 1.52622 22.7916 -40.0397 22.7916 26.3526 29.8111 -40.0397 29.8111 -19.6304 GPRESSAVG: 46741500 1.87136 24.5451 -39.241 24.9026 28.8705 28.7396 -41.7452 31.2267 -19.1745 TIMING: 46741500 CPU: 49955.3, 0.0089959/step Wall: 49955.3, 0.0089959/step, 8.14254 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46741500 1907.9085 10342.0144 6898.2226 94.4664 -67946.7077 -384.2268 0.0000 0.0000 21840.8949 -27247.4277 308.6447 -49088.3226 -27083.4648 309.4764 544.2872 559.7156 311647.7792 2.7495 3.8558 PRESSURE: 46742000 165.679 -122.658 -84.4093 -122.658 312.158 135.15 -84.4093 135.15 -299.708 GPRESSURE: 46742000 78.3722 -208.125 -75.4247 -42.6225 236.197 74.0616 -98.3842 223.026 -78.1741 PRESSAVG: 46742000 16.3555 -16.2655 -11.568 -16.2655 53.3503 1.90337 -11.568 1.90337 8.62947 GPRESSAVG: 46742000 17.86 -18.8616 -11.5162 -14.6848 53.1425 1.72442 -13.2008 0.0781185 6.16212 TIMING: 46742000 CPU: 49959.7, 0.00894007/step Wall: 49959.7, 0.00894007/step, 8.09077 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46742000 1882.1401 10339.9933 6874.8194 82.4521 -67712.2650 -477.2785 0.0000 0.0000 21834.3382 -27175.8005 308.5521 -49010.1387 -27009.7050 310.1679 59.3763 78.7983 311137.8878 26.1118 25.7216 PRESSURE: 46742500 -213.716 -193.896 -66.0678 -193.896 230.929 -341.733 -66.0678 -341.733 -3.7961 GPRESSURE: 46742500 -233.546 -345.497 -99.0427 -324.241 159.071 -440.142 -113.961 -283.123 198.723 PRESSAVG: 46742500 4.25224 28.0042 -53.5317 28.0042 -4.29776 29.4748 -53.5317 29.4748 26.934 GPRESSAVG: 46742500 4.24062 29.151 -55.5857 27.9972 -4.59243 31.4763 -52.988 28.2391 28.1421 TIMING: 46742500 CPU: 49964.2, 0.00893788/step Wall: 49964.2, 0.00893788/step, 8.08754 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46742500 1898.7881 10290.3954 6884.4438 76.2557 -67809.6714 -614.8886 0.0000 0.0000 21879.1197 -27395.5572 309.1849 -49274.6770 -27218.3610 310.1269 4.4723 41.4162 311280.8940 8.9628 9.2634 LDB: ============= START OF LOAD BALANCING ============== 49969.7 LDB: ============== END OF LOAD BALANCING =============== 49969.7 LDB: =============== DONE WITH MIGRATION ================ 49969.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49970.1 LDB: Largest compute 280 load 0.036859 is 12.2% of average load 0.301410 LDB: Average compute 0.011394 is 3.8% of average load 0.301410 LDB: TIME 49970.1 LOAD: AVG 0.30141 MAX 0.331429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49970.1 LOAD: AVG 0.30141 MAX 0.331429 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49970.1 LOAD: AVG 0.30141 MAX 0.318121 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49970.1 LDB: =============== DONE WITH MIGRATION ================ 49970.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46743000 123.848 -246.141 -170.995 -246.141 449.107 -428.812 -170.995 -428.812 78.4005 GPRESSURE: 46743000 125.66 -157.483 -179.656 -152.701 363.878 -253.189 -283.072 -244.838 198.084 PRESSAVG: 46743000 -67.7328 -6.75101 15.6437 -6.75101 7.94827 -26.2688 15.6437 -26.2688 9.48701 GPRESSAVG: 46743000 -67.1414 -6.09414 17.7229 -7.43986 7.26886 -25.382 17.5781 -25.1671 9.94471 TIMING: 46743000 CPU: 49968.7, 0.00895062/step Wall: 49968.7, 0.00895062/step, 8.09783 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46743000 1860.8858 10401.7741 6893.2573 87.3512 -67684.2898 -674.0838 0.0000 0.0000 21987.1679 -27127.9372 310.7118 -49115.1051 -26964.9734 309.6056 217.1185 229.2072 310722.7428 -16.7658 -16.6426 PRESSURE: 46743500 -905.528 221.324 -242.603 221.324 -252.029 229.637 -242.603 229.637 -36.1755 GPRESSURE: 46743500 -780.526 234.681 -164.629 94.0855 -401.483 159.578 -213.89 248.23 25.7342 PRESSAVG: 46743500 61.1718 8.2723 -30.8456 8.2723 19.0836 -10.4462 -30.8456 -10.4462 38.0144 GPRESSAVG: 46743500 61.9576 7.91928 -32.8564 7.59501 18.2077 -12.0448 -33.2804 -13.9868 39.0941 TIMING: 46743500 CPU: 49973.2, 0.00896813/step Wall: 49973.2, 0.00896813/step, 8.11242 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46743500 1861.9352 10379.8870 6843.3935 80.3762 -67478.9634 -661.2294 0.0000 0.0000 21775.1277 -27199.4730 307.7153 -48974.6007 -27016.0455 310.1212 -397.9107 -385.4250 313001.4624 39.4233 39.7531 PRESSURE: 46744000 -646.332 -175.163 168.783 -175.163 97.3419 429.909 168.783 429.909 145.709 GPRESSURE: 46744000 -664.286 -131.975 95.5093 -143.51 139.12 637.031 80.8272 292.264 165.936 PRESSAVG: 46744000 -63.2641 -24.8604 6.12527 -24.8604 4.28754 32.1266 6.12527 32.1266 -9.38397 GPRESSAVG: 46744000 -63.932 -24.5727 5.27326 -24.0245 5.63402 32.1145 7.27679 30.3501 -8.6739 TIMING: 46744000 CPU: 49977.6, 0.00890178/step Wall: 49977.6, 0.00890178/step, 8.05117 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46744000 1819.8180 10248.3299 6867.5493 78.8172 -67421.4211 -727.2562 0.0000 0.0000 21919.8504 -27214.3124 309.7605 -49134.1629 -27053.4219 309.1576 -134.4273 -119.7433 312273.9340 -22.7868 -22.3240 PRESSURE: 46744500 -274.995 89.9494 -316.361 89.9494 -312.538 215.103 -316.361 215.103 456.074 GPRESSURE: 46744500 -318.042 22.8329 -246.478 -73.6029 -189.062 422.436 -139.533 268.238 412.934 PRESSAVG: 46744500 -30.2328 5.14325 -8.00665 5.14325 30.8806 -7.84073 -8.00665 -7.84073 18.3635 GPRESSAVG: 46744500 -28.4838 2.75185 -9.4947 6.2782 28.7631 -8.16649 -6.8121 -5.02793 18.4466 TIMING: 46744500 CPU: 49982.1, 0.00888602/step Wall: 49982.1, 0.00888602/step, 8.03568 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46744500 1838.3398 10366.5218 6919.6835 74.0410 -67686.8030 -603.0531 0.0000 0.0000 21910.8294 -27180.4406 309.6330 -49091.2700 -27013.7044 309.8738 -43.8196 -31.3900 312185.4100 6.3371 6.2420 LDB: ============= START OF LOAD BALANCING ============== 49984 LDB: ============== END OF LOAD BALANCING =============== 49984 LDB: =============== DONE WITH MIGRATION ================ 49984 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49984.4 LDB: Largest compute 2537 load 0.035736 is 11.9% of average load 0.300424 LDB: Average compute 0.011338 is 3.8% of average load 0.300424 LDB: TIME 49984.4 LOAD: AVG 0.300424 MAX 0.321719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49984.4 LOAD: AVG 0.300424 MAX 0.321719 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49984.4 LOAD: AVG 0.300424 MAX 0.317952 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49984.4 LDB: =============== DONE WITH MIGRATION ================ 49984.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46745000 -636.376 12.6817 -156.454 12.6817 -327.358 232.163 -156.454 232.163 -171.364 GPRESSURE: 46745000 -488.142 59.4536 -99.434 31.6144 -271.103 166.116 -128.794 172.337 -269.104 PRESSAVG: 46745000 14.0018 8.85054 -14.6756 8.85054 44.9854 9.44021 -14.6756 9.44021 -31.0176 GPRESSAVG: 46745000 12.8474 10.919 -13.3808 6.79838 46.2666 10.8051 -14.502 9.08899 -31.8663 TIMING: 46745000 CPU: 49986.5, 0.00894381/step Wall: 49986.5, 0.0089438/step, 8.08669 hours remaining, 3762.992188 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: 46745000 1862.7922 10251.5331 6873.5364 90.2162 -67793.7641 -549.7883 0.0000 0.0000 21902.6551 -27362.8194 309.5175 -49265.4745 -27201.8123 309.5408 -378.3657 -342.7834 311628.4217 9.3232 9.0826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46745000 WRITING COORDINATES TO DCD FILE AT STEP 46745000 WRITING COORDINATES TO RESTART FILE AT STEP 46745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46745500 -369.184 -25.3453 287.374 -25.3453 -303.658 -564.57 287.374 -564.57 -773.8 GPRESSURE: 46745500 -310.187 75.1816 184.45 -265.832 -410.673 -621.856 173.818 -342.487 -694.826 PRESSAVG: 46745500 -10.4021 16.6477 33.1979 16.6477 53.6467 -84.5461 33.1979 -84.5461 16.8733 GPRESSAVG: 46745500 -9.29771 17.1814 32.1498 14.1233 55.1328 -84.2953 32.6284 -83.679 17.4704 TIMING: 46745500 CPU: 49991, 0.0089542/step Wall: 49991, 0.0089542/step, 8.09485 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46745500 1845.6848 10366.6481 6845.7792 86.1099 -67740.2919 -581.9637 0.0000 0.0000 21865.2345 -27312.7991 308.9887 -49178.0336 -27144.1151 309.1421 -482.2141 -471.8953 311396.1627 20.0393 21.1018 PRESSURE: 46746000 -433.02 -367.303 -48.6858 -367.303 -131.497 280.456 -48.6858 280.456 -697.858 GPRESSURE: 46746000 -285.135 -289.026 -136.753 -358.456 -269.488 366.237 82.5727 291.282 -640.641 PRESSAVG: 46746000 -12.7136 11.3144 -27.2957 11.3144 39.3258 26.4961 -27.2957 26.4961 0.36673 GPRESSAVG: 46746000 -11.8552 12.3996 -26.7705 13.23 39.0834 25.4951 -26.8136 25.3947 0.732019 TIMING: 46746000 CPU: 49995.5, 0.00896796/step Wall: 49995.5, 0.00896796/step, 8.10604 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46746000 1927.8217 10269.4970 6908.0306 96.7121 -67581.5890 -747.8122 0.0000 0.0000 21918.4976 -27208.8421 309.7414 -49127.3398 -27025.8420 309.9769 -420.7914 -398.4211 311030.5697 8.9930 9.3201 LDB: ============= START OF LOAD BALANCING ============== 49998.3 LDB: ============== END OF LOAD BALANCING =============== 49998.3 LDB: =============== DONE WITH MIGRATION ================ 49998.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 49998.7 LDB: Largest compute 280 load 0.036865 is 12.2% of average load 0.301875 LDB: Average compute 0.011383 is 3.8% of average load 0.301875 LDB: TIME 49998.7 LOAD: AVG 0.301875 MAX 0.325287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 49998.7 LOAD: AVG 0.301875 MAX 0.325287 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 49998.7 LOAD: AVG 0.301875 MAX 0.319546 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 49998.7 LDB: =============== DONE WITH MIGRATION ================ 49998.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46746500 521.124 90.1015 64.4907 90.1015 371.378 -178.7 64.4907 -178.7 283.425 GPRESSURE: 46746500 559.46 44.0214 82.1004 43.3398 328.484 -126.03 139.72 16.7524 325.108 PRESSAVG: 46746500 -18.9058 20.1021 -20.5118 20.1021 62.408 54.8369 -20.5118 54.8369 30.0426 GPRESSAVG: 46746500 -17.2741 17.3811 -18.9415 19.6472 62.8022 55.338 -19.9518 54.3981 31.0199 TIMING: 46746500 CPU: 50000, 0.00893646/step Wall: 50000, 0.00893646/step, 8.07633 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46746500 1888.1764 10530.9039 6889.8990 85.2172 -67693.8555 -604.8829 0.0000 0.0000 21900.4407 -27004.1012 309.4862 -48904.5419 -26833.1349 311.3545 391.9754 404.3508 311443.4321 24.5149 25.5160 PRESSURE: 46747000 127.993 -64.7157 -154.307 -64.7157 -36.2703 -110.608 -154.307 -110.608 -861.667 GPRESSURE: 46747000 8.93976 77.0986 -191.699 -62.243 123.897 -193.627 82.1474 87.5527 -853.291 PRESSAVG: 46747000 -56.1361 27.0803 32.6663 27.0803 12.8089 -39.9966 32.6663 -39.9966 -30.7254 GPRESSAVG: 46747000 -56.5729 29.4773 32.0052 27.556 13.715 -40.8377 31.3908 -39.1708 -31.1004 TIMING: 46747000 CPU: 50004.4, 0.00888581/step Wall: 50004.4, 0.00888581/step, 8.02932 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46747000 1883.8681 10436.5911 6890.4428 77.8364 -67906.2451 -475.6585 0.0000 0.0000 21950.2075 -27142.9577 310.1895 -49093.1652 -26972.3463 311.1723 -256.6478 -240.1514 311212.2114 -24.6842 -24.6528 PRESSURE: 46747500 44.4742 -133.915 -182.953 -133.915 316.377 43.3909 -182.953 43.3909 262.141 GPRESSURE: 46747500 254.21 110.786 -86.4502 129.159 227.401 -62.5948 -233.577 -82.3246 168.125 PRESSAVG: 46747500 -18.6473 -2.4102 -19.8957 -2.4102 -49.3659 1.0265 -19.8957 1.0265 13.0431 GPRESSAVG: 46747500 -19.144 0.153314 -19.0923 -3.99503 -49.9617 3.74029 -20.226 0.266191 12.1723 TIMING: 46747500 CPU: 50008.8, 0.00886366/step Wall: 50008.8, 0.00886366/step, 8.00807 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46747500 1900.3852 10325.2143 6861.6988 81.5435 -67890.0665 -481.0171 0.0000 0.0000 21966.8881 -27235.3537 310.4252 -49202.2418 -27061.1399 310.1675 207.6638 216.5787 311173.9027 -18.3234 -18.9778 LDB: ============= START OF LOAD BALANCING ============== 50012.6 LDB: ============== END OF LOAD BALANCING =============== 50012.6 LDB: =============== DONE WITH MIGRATION ================ 50012.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50012.9 LDB: Largest compute 2616 load 0.036353 is 12.2% of average load 0.298129 LDB: Average compute 0.011290 is 3.8% of average load 0.298129 LDB: TIME 50012.9 LOAD: AVG 0.298129 MAX 0.31824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50012.9 LOAD: AVG 0.298129 MAX 0.31824 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50012.9 LOAD: AVG 0.298129 MAX 0.315831 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50012.9 LDB: =============== DONE WITH MIGRATION ================ 50012.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46748000 160.517 234.901 43.6958 234.901 -469.78 -205.117 43.6958 -205.117 97.4959 GPRESSURE: 46748000 76.6245 119.807 -93.7431 187.045 -360.897 -137.386 82.2076 -333.004 105.163 PRESSAVG: 46748000 -16.5368 63.0716 -8.93456 63.0716 -34.3784 15.7053 -8.93456 15.7053 28.5258 GPRESSAVG: 46748000 -19.1776 61.8264 -9.54951 64.2593 -33.3249 16.5186 -8.9832 16.0479 29.0065 TIMING: 46748000 CPU: 50013.3, 0.00890579/step Wall: 50013.3, 0.00890579/step, 8.0449 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46748000 1857.6409 10353.2591 6874.3676 89.4441 -67658.7372 -678.4642 0.0000 0.0000 22039.5220 -27122.9678 311.4516 -49162.4898 -26959.1392 310.7584 -70.5892 -59.7030 310568.8820 -7.4631 -7.8320 PRESSURE: 46748500 -149.895 -146.029 520.133 -146.029 196.466 31.9984 520.133 31.9984 -556.509 GPRESSURE: 46748500 -71.6341 -80.3463 433.752 -350.714 235.153 67.9693 292.883 14.3 -611.806 PRESSAVG: 46748500 -70.8811 43.1775 -32.5057 43.1775 32.0791 -28.7511 -32.5057 -28.7511 1.65103 GPRESSAVG: 46748500 -70.6861 44.0929 -32.6425 41.5538 32.8456 -30.3501 -31.4977 -28.1364 1.06116 TIMING: 46748500 CPU: 50017.7, 0.00885966/step Wall: 50017.7, 0.00885966/step, 8.00199 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46748500 1829.9154 10377.1599 6943.7528 81.7177 -67840.5173 -617.5222 0.0000 0.0000 21962.3420 -27263.1517 310.3609 -49225.4937 -27088.7074 310.1843 -169.9793 -149.4288 310565.9403 -12.3837 -12.2598 PRESSURE: 46749000 316.308 -52.9825 49.2218 -52.9825 434.599 361.968 49.2218 361.968 -21.3913 GPRESSURE: 46749000 350.839 -1.29731 4.70016 -98.1461 392.117 93.7154 -121.2 377.994 -29.3155 PRESSAVG: 46749000 -16.2495 28.8343 21.7226 28.8343 -3.47349 -3.56434 21.7226 -3.56434 -1.08262 GPRESSAVG: 46749000 -15.026 28.4984 20.7606 31.222 -4.10112 -5.44904 21.5056 -4.47728 -0.955625 TIMING: 46749000 CPU: 50022.1, 0.00886332/step Wall: 50022.1, 0.00886332/step, 8.00407 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46749000 1842.8767 10401.1242 6912.3575 90.9768 -67700.0924 -517.8006 0.0000 0.0000 22080.0898 -26890.4679 312.0249 -48970.5577 -26718.6696 310.9491 243.1718 237.8802 311595.8762 -6.9352 -6.6942 LDB: ============= START OF LOAD BALANCING ============== 50026.7 LDB: ============== END OF LOAD BALANCING =============== 50026.7 LDB: =============== DONE WITH MIGRATION ================ 50026.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50027.1 LDB: Largest compute 88 load 0.035921 is 11.9% of average load 0.300783 LDB: Average compute 0.011346 is 3.8% of average load 0.300783 LDB: TIME 50027.1 LOAD: AVG 0.300783 MAX 0.318578 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50027.1 LOAD: AVG 0.300783 MAX 0.318578 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50027.1 LOAD: AVG 0.300783 MAX 0.318578 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50027.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50027.1 PRESSURE: 46749500 197.057 -160.97 65.5088 -160.97 -560.724 -112.561 65.5088 -112.561 617.771 GPRESSURE: 46749500 347.581 -313.706 113.502 -196.501 -495.139 -211.595 74.9157 56.6148 472.314 PRESSAVG: 46749500 90.1417 57.0132 32.3381 57.0132 -39.1044 -6.85671 32.3381 -6.85671 -39.3855 GPRESSAVG: 46749500 89.0223 57.1142 34.6115 56.3107 -39.1316 -7.64525 33.0448 -8.14281 -39.3934 TIMING: 46749500 CPU: 50026.6, 0.00887741/step Wall: 50026.6, 0.00887741/step, 8.01556 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46749500 1882.9793 10484.5899 6869.4212 80.0577 -67621.3477 -650.7286 0.0000 0.0000 21966.4313 -26988.5971 310.4187 -48955.0284 -26816.1923 312.2477 84.7014 108.2520 311181.5790 3.8840 3.4991 PRESSURE: 46750000 -523.885 -184.524 7.29995 -184.524 731.44 -21.9968 7.29995 -21.9968 308.708 GPRESSURE: 46750000 -415.69 -275.906 -6.83771 -176.442 609.419 73.7605 70.4989 -56.9405 422.42 PRESSAVG: 46750000 14.5884 26.7078 38.8713 26.7078 10.0604 14.1444 38.8713 14.1444 11.0277 GPRESSAVG: 46750000 13.218 27.7069 38.0705 28.1053 9.33587 13.7578 39.1365 13.3399 12.0247 TIMING: 46750000 CPU: 50031, 0.00891611/step Wall: 50031, 0.00891611/step, 8.04926 hours remaining, 3762.992188 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: 46750000 1848.9534 10416.3122 6875.1863 86.1077 -67880.1276 -640.7471 0.0000 0.0000 21996.0842 -27298.2309 310.8378 -49294.3152 -27129.7065 310.5098 172.0880 205.3832 310959.6012 11.8922 11.5262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46750000 WRITING COORDINATES TO DCD FILE AT STEP 46750000 WRITING COORDINATES TO RESTART FILE AT STEP 46750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46750500 595.369 83.9233 57.8403 83.9233 444.871 226.751 57.8403 226.751 6.99093 GPRESSURE: 46750500 361.126 95.4888 11.2352 -55.2077 542.302 -61.1727 150.803 157.156 194.836 PRESSAVG: 46750500 77.7295 10.9434 -12.5304 10.9434 16.486 -13.5016 -12.5304 -13.5016 -6.69305 GPRESSAVG: 46750500 80.6249 12.4191 -12.0922 11.5681 17.0862 -16.5057 -11.7417 -12.365 -7.63165 TIMING: 46750500 CPU: 50035.5, 0.00895663/step Wall: 50035.5, 0.00895663/step, 8.0846 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46750500 1856.9328 10314.3673 6875.1024 81.2920 -68240.6489 -344.9436 0.0000 0.0000 21938.3662 -27519.5319 310.0221 -49457.8981 -27356.3391 310.2257 349.0769 366.0880 309846.6064 29.1742 30.0265 LDB: ============= START OF LOAD BALANCING ============== 50041 LDB: ============== END OF LOAD BALANCING =============== 50041 LDB: =============== DONE WITH MIGRATION ================ 50041 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50041.4 LDB: Largest compute 2616 load 0.037237 is 12.3% of average load 0.302379 LDB: Average compute 0.011402 is 3.8% of average load 0.302379 LDB: TIME 50041.4 LOAD: AVG 0.302379 MAX 0.331956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50041.4 LOAD: AVG 0.302379 MAX 0.331956 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50041.4 LOAD: AVG 0.302379 MAX 0.320493 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50041.4 LDB: =============== DONE WITH MIGRATION ================ 50041.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46751000 -129.057 -501.327 -235.139 -501.327 -411.999 213.87 -235.139 213.87 -446.994 GPRESSURE: 46751000 -39.2551 -397.083 -181.293 -420.102 -376.838 296.408 -366.799 200.634 -496.509 PRESSAVG: 46751000 -8.00497 14.1656 -18.4964 14.1656 8.35574 -56.8717 -18.4964 -56.8717 -17.2857 GPRESSAVG: 46751000 -8.14696 12.7388 -18.1811 13.7842 8.3966 -54.3287 -18.5478 -58.5089 -16.8219 TIMING: 46751000 CPU: 50040, 0.00894176/step Wall: 50040, 0.00894176/step, 8.06994 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46751000 1899.7158 10370.2584 6904.5073 83.7675 -67583.6788 -778.2752 0.0000 0.0000 22067.0650 -27036.6402 311.8408 -49103.7051 -26857.6573 310.2408 -329.3498 -304.2006 310400.7753 -5.6450 -5.5241 PRESSURE: 46751500 144.885 346.453 334.286 346.453 212.131 107.608 334.286 107.608 -195.111 GPRESSURE: 46751500 144.528 198.847 204.344 198.038 212.651 244.061 349.995 -129.393 -79.1564 PRESSAVG: 46751500 14.248 -41.3044 11.8487 -41.3044 -25.9733 52.0493 11.8487 52.0493 -4.01942 GPRESSAVG: 46751500 13.7844 -41.9068 12.6445 -42.7007 -25.1123 50.8777 11.0734 51.4384 -2.29732 TIMING: 46751500 CPU: 50044.4, 0.0089085/step Wall: 50044.4, 0.0089085/step, 8.03868 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46751500 1936.5197 10327.7663 6840.4212 89.0577 -67724.3466 -566.3883 0.0000 0.0000 22036.0560 -27060.9140 311.4026 -49096.9700 -26889.3565 311.2081 53.9683 92.6742 310143.1515 -5.2482 -4.5417 PRESSURE: 46752000 -28.6072 -16.2954 -22.9888 -16.2954 10.25 375.57 -22.9888 375.57 -274.243 GPRESSURE: 46752000 -207.789 36.2945 -143.037 -161.654 139.369 329.929 57.6922 74.0162 -205.157 PRESSAVG: 46752000 -69.4978 0.0209195 -20.3122 0.0209195 22.9138 48.9719 -20.3122 48.9719 -10.8162 GPRESSAVG: 46752000 -70.7292 -2.21344 -20.9376 -0.13894 22.3011 48.3302 -21.656 49.4238 -12.8126 TIMING: 46752000 CPU: 50048.9, 0.00888142/step Wall: 50048.9, 0.00888142/step, 8.01302 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46752000 1979.1317 10318.9459 6854.5830 91.2410 -67612.9235 -784.7097 0.0000 0.0000 22101.6337 -27052.0979 312.3293 -49153.7316 -26875.2657 310.7077 -97.5332 -91.1924 309764.2121 -19.1334 -20.4136 PRESSURE: 46752500 -184.793 -196.592 61.2186 -196.592 -463.354 250.929 61.2186 250.929 -615.467 GPRESSURE: 46752500 -229.802 -83.005 114.442 -277.335 -482.076 158.549 -83.1495 166.787 -550.176 PRESSAVG: 46752500 -51.3512 -14.8664 -70.2184 -14.8664 8.64126 -17.2034 -70.2184 -17.2034 9.03696 GPRESSAVG: 46752500 -51.2039 -16.6112 -69.7486 -12.9401 8.04418 -17.5187 -69.8527 -17.0443 6.5078 TIMING: 46752500 CPU: 50053.3, 0.00888632/step Wall: 50053.3, 0.00888632/step, 8.0162 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46752500 1880.1297 10298.7039 6895.3082 75.8000 -67639.0703 -597.3607 0.0000 0.0000 22008.6923 -27077.7967 311.0159 -49086.4890 -26896.8539 311.1587 -421.2045 -420.6848 311195.9198 -11.2243 -12.2173 LDB: ============= START OF LOAD BALANCING ============== 50055.3 LDB: ============== END OF LOAD BALANCING =============== 50055.3 LDB: =============== DONE WITH MIGRATION ================ 50055.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50055.6 LDB: Largest compute 2557 load 0.036136 is 12.0% of average load 0.300788 LDB: Average compute 0.011369 is 3.8% of average load 0.300788 LDB: TIME 50055.6 LOAD: AVG 0.300788 MAX 0.323705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50055.6 LOAD: AVG 0.300788 MAX 0.323705 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50055.6 LOAD: AVG 0.300788 MAX 0.318816 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50055.7 LDB: =============== DONE WITH MIGRATION ================ 50055.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46753000 -113.583 -57.0325 4.97988 -57.0325 -29.0757 -166.431 4.97988 -166.431 -274.455 GPRESSURE: 46753000 -186.002 -89.7324 92.165 -85.0002 65.925 -301.201 -34.2303 -93.7967 -283.14 PRESSAVG: 46753000 -52.4399 10.2174 10.1892 10.2174 2.50836 -15.5153 10.1892 -15.5153 -35.8086 GPRESSAVG: 46753000 -54.8212 11.038 9.10472 8.91736 2.71334 -15.769 9.95729 -16.855 -37.8619 TIMING: 46753000 CPU: 50057.8, 0.00890729/step Wall: 50057.8, 0.00890729/step, 8.03388 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46753000 1794.8312 10323.4150 6858.4346 89.8550 -67562.4307 -624.8811 0.0000 0.0000 22017.5267 -27103.2493 311.1408 -49120.7760 -26926.2474 311.5254 -139.0379 -134.4057 312167.9193 -28.5801 -29.9899 PRESSURE: 46753500 370.635 210.466 365.831 210.466 -9.38331 -199.929 365.831 -199.929 -171.757 GPRESSURE: 46753500 323.366 221.956 225.769 253.495 -51.0931 -313.327 399.671 -12.0544 -81.6999 PRESSAVG: 46753500 7.67038 -50.6301 -25.2067 -50.6301 -11.8124 19.2883 -25.2067 19.2883 24.0901 GPRESSAVG: 46753500 7.89506 -50.2969 -26.0223 -48.3028 -12.6768 20.1891 -25.1022 17.575 24.9035 TIMING: 46753500 CPU: 50062.2, 0.00887272/step Wall: 50062.2, 0.00887272/step, 8.00147 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46753500 1881.7799 10233.1714 6804.2948 82.0196 -67761.0893 -579.1588 0.0000 0.0000 21999.5233 -27339.4590 310.8864 -49338.9823 -27157.9998 310.2898 63.1649 63.5244 310376.3327 6.6494 6.7073 PRESSURE: 46754000 -121.622 106.769 -227.473 106.769 -55.4444 -474.776 -227.473 -474.776 -378.288 GPRESSURE: 46754000 -166.427 54.9532 -440.079 -10.5621 -0.216894 -368.062 -240.382 -339.234 -341.021 PRESSAVG: 46754000 101.741 -27.487 20.924 -27.487 -20.0327 -66.6682 20.924 -66.6682 4.43887 GPRESSAVG: 46754000 100.6 -28.3754 18.2894 -28.7065 -21.4069 -69.3418 19.0616 -65.8287 6.91555 TIMING: 46754000 CPU: 50066.6, 0.00884735/step Wall: 50066.6, 0.00884735/step, 7.97736 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46754000 1879.8501 10418.4584 6903.4348 76.0647 -67553.6712 -702.6016 0.0000 0.0000 21799.9251 -27178.5397 308.0657 -48978.4648 -27002.6043 310.2082 -185.1181 -169.2217 311520.2824 28.7158 28.7028 LDB: ============= START OF LOAD BALANCING ============== 50069.5 LDB: ============== END OF LOAD BALANCING =============== 50069.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50069.5 LDB: ============= START OF LOAD BALANCING ============== 50069.8 LDB: Largest compute 100 load 0.035496 is 11.8% of average load 0.301008 LDB: Average compute 0.011346 is 3.8% of average load 0.301008 LDB: TIME 50069.8 LOAD: AVG 0.301008 MAX 0.321237 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50069.8 LOAD: AVG 0.301008 MAX 0.321237 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50069.8 LOAD: AVG 0.301008 MAX 0.31784 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50069.8 LDB: =============== DONE WITH MIGRATION ================ 50069.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46754500 826.763 43.277 91.4254 43.277 -327.038 -196.063 91.4254 -196.063 22.3924 GPRESSURE: 46754500 620.512 25.2483 -46.0625 166.66 -355.751 -118.952 290.603 -220.77 248.55 PRESSAVG: 46754500 2.87215 13.5733 -16.6891 13.5733 18.1731 -32.2198 -16.6891 -32.2198 -0.454303 GPRESSAVG: 46754500 1.44723 14.2653 -18.629 13.9103 17.0374 -31.8141 -16.2136 -32.7716 -0.0827859 TIMING: 46754500 CPU: 50071.1, 0.0088686/step Wall: 50071.1, 0.0088686/step, 7.99529 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46754500 1820.2800 10544.3884 6847.5004 84.2551 -67758.9272 -464.8689 0.0000 0.0000 21992.1588 -26935.2133 310.7823 -48927.3721 -26758.6734 310.9005 174.0390 171.1038 311386.2800 6.8637 6.1339 PRESSURE: 46755000 362.797 -226.361 -102.029 -226.361 -124.732 348.587 -102.029 348.587 227.961 GPRESSURE: 46755000 422.826 -160.46 -151.934 -136.384 -60.4969 294.848 70.7685 274.215 252.144 PRESSAVG: 46755000 34.0688 -34.0262 30.3352 -34.0262 -5.78914 4.34929 30.3352 4.34929 -7.60104 GPRESSAVG: 46755000 34.3592 -34.1095 30.3645 -34.3928 -5.60033 3.88841 31.4982 3.3026 -8.94103 TIMING: 46755000 CPU: 50075.5, 0.00890282/step Wall: 50075.5, 0.00890282/step, 8.02491 hours remaining, 3762.992188 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: 46755000 1854.8622 10372.4123 6826.5130 82.4755 -67667.7628 -478.4186 0.0000 0.0000 21967.3903 -27042.5281 310.4323 -49009.9184 -26858.8584 311.3247 155.3420 204.8245 312700.7329 6.8929 6.6059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46755000 WRITING COORDINATES TO DCD FILE AT STEP 46755000 WRITING COORDINATES TO RESTART FILE AT STEP 46755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46755500 168.827 -64.3927 -14.1348 -64.3927 649.74 -333.106 -14.1348 -333.106 90.7507 GPRESSURE: 46755500 263.629 -83.9549 -30.7264 -34.9794 657.951 -352.041 -43.1934 -400.791 40.4304 PRESSAVG: 46755500 -2.67239 -0.967725 2.77012 -0.967725 -26.8805 1.45478 2.77012 1.45478 -27.9366 GPRESSAVG: 46755500 -2.97842 0.220563 3.51983 0.127029 -26.0449 1.59969 2.94805 0.216421 -26.1194 TIMING: 46755500 CPU: 50080, 0.00889904/step Wall: 50080, 0.00889904/step, 8.02026 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46755500 1884.5682 10323.1808 6804.7687 66.3981 -67775.3776 -567.6842 0.0000 0.0000 22019.8005 -27244.3454 311.1729 -49264.1460 -27072.6306 310.8652 303.1057 320.6702 310908.8914 -19.1632 -18.3809 LDB: ============= START OF LOAD BALANCING ============== 50083.7 LDB: ============== END OF LOAD BALANCING =============== 50083.7 LDB: =============== DONE WITH MIGRATION ================ 50083.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50084.1 LDB: Largest compute 280 load 0.039690 is 13.2% of average load 0.299825 LDB: Average compute 0.011349 is 3.8% of average load 0.299825 LDB: TIME 50084.1 LOAD: AVG 0.299825 MAX 0.322087 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50084.1 LOAD: AVG 0.299825 MAX 0.322087 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50084.1 LOAD: AVG 0.299825 MAX 0.316044 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50084.1 LDB: =============== DONE WITH MIGRATION ================ 50084.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46756000 -630.8 159.271 25.83 159.271 -168.327 -43.5911 25.83 -43.5911 -162.43 GPRESSURE: 46756000 -555.403 99.3381 35.7116 -19.742 -134.773 -49.3433 -68.6966 -22.9415 -218.467 PRESSAVG: 46756000 24.144 -34.1916 28.2567 -34.1916 -11.6366 39.276 28.2567 39.276 -11.3492 GPRESSAVG: 46756000 25.5082 -32.2613 28.0519 -35.3805 -11.1108 36.6435 29.3472 37.8074 -10.793 TIMING: 46756000 CPU: 50084.4, 0.0089189/step Wall: 50084.4, 0.0089189/step, 8.03692 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46756000 1896.6076 10272.6569 6892.5746 85.3551 -67685.8926 -528.4579 0.0000 0.0000 21689.0998 -27378.0566 306.4996 -49067.1564 -27199.6601 309.6730 -320.5189 -302.8811 311249.0954 0.3861 1.2015 PRESSURE: 46756500 -12.7099 -239.48 105.224 -239.48 -444.986 155.043 105.224 155.043 139.28 GPRESSURE: 46756500 22.1563 -150.827 -22.9336 -84.98 -466.462 10.7283 -39.5648 50.5263 163.337 PRESSAVG: 46756500 31.0544 39.2744 38.3594 39.2744 -27.1194 65.8492 38.3594 65.8492 3.95699 GPRESSAVG: 46756500 30.7762 39.1228 36.8071 38.1686 -27.2953 64.7791 39.0839 65.3943 2.5151 TIMING: 46756500 CPU: 50088.9, 0.0089208/step Wall: 50088.9, 0.0089208/step, 8.03739 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46756500 1913.1876 10175.0421 6915.3714 78.2081 -67777.5408 -602.6447 0.0000 0.0000 22114.2732 -27184.1031 312.5080 -49298.3764 -27011.6814 310.2266 -106.1386 -93.6562 311604.1038 2.6307 1.9987 PRESSURE: 46757000 483.876 347.943 -89.4294 347.943 -421.066 -499.525 -89.4294 -499.525 354.511 GPRESSURE: 46757000 451.556 203.079 3.34391 293.314 -363.734 -555.818 -47.5643 -614.715 442.804 PRESSAVG: 46757000 -49.3464 23.9876 21.1424 23.9876 15.6214 3.71193 21.1424 3.71193 4.39234 GPRESSAVG: 46757000 -52.1385 24.5504 24.1441 23.6477 16.6454 4.42287 22.8195 3.874 4.96172 TIMING: 46757000 CPU: 50093.4, 0.00891454/step Wall: 50093.4, 0.00891454/step, 8.03051 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46757000 1833.0860 10323.3945 6906.9396 73.4688 -67743.6843 -522.4705 0.0000 0.0000 22065.4289 -27063.8370 311.8177 -49129.2660 -26896.2403 310.0428 139.1070 176.8753 311176.5092 -9.7776 -10.1771 LDB: ============= START OF LOAD BALANCING ============== 50098 LDB: ============== END OF LOAD BALANCING =============== 50098 LDB: =============== DONE WITH MIGRATION ================ 50098 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50098.3 LDB: Largest compute 280 load 0.037479 is 12.5% of average load 0.300738 LDB: Average compute 0.011337 is 3.8% of average load 0.300738 LDB: TIME 50098.3 LOAD: AVG 0.300738 MAX 0.331061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50098.3 LOAD: AVG 0.300738 MAX 0.331061 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50098.3 LOAD: AVG 0.300738 MAX 0.318418 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50098.3 LDB: =============== DONE WITH MIGRATION ================ 50098.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46757500 76.1034 143.044 -39.8868 143.044 517.539 -33.6813 -39.8868 -33.6813 531.072 GPRESSURE: 46757500 186.795 123.873 -7.30898 284.489 518.853 -10.7534 -234.099 5.24151 420.629 PRESSAVG: 46757500 -40.7066 -9.85187 13.024 -9.85187 49.3208 -16.1512 13.024 -16.1512 -6.85892 GPRESSAVG: 46757500 -39.2081 -9.2469 12.782 -7.96318 48.6863 -17.6899 12.7664 -15.7306 -3.83897 TIMING: 46757500 CPU: 50097.8, 0.00896445/step Wall: 50097.8, 0.00896445/step, 8.07423 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46757500 1852.5642 10396.8725 6906.1238 86.8079 -67474.2599 -845.4825 0.0000 0.0000 22100.4538 -26976.9201 312.3127 -49077.3739 -26795.8578 312.3511 374.9049 375.4256 312358.7936 0.5851 1.8798 PRESSURE: 46758000 591.883 122.056 181.475 122.056 -215.09 185.081 181.475 185.081 -28.3122 GPRESSURE: 46758000 557.528 -142.998 172.55 40.7027 -98.8932 209.013 -11.0818 299.962 -28.3667 PRESSAVG: 46758000 -50.4348 -34.0414 -65.236 -34.0414 51.6928 31.3534 -65.236 31.3534 -11.2006 GPRESSAVG: 46758000 -50.4802 -33.0282 -67.042 -38.0105 52.2245 32.4691 -65.052 30.0322 -11.9755 TIMING: 46758000 CPU: 50102.3, 0.0090083/step Wall: 50102.3, 0.0090083/step, 8.11248 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46758000 1878.8048 10298.8655 6923.7764 73.9842 -67777.4955 -474.8717 0.0000 0.0000 22080.0776 -26996.8586 312.0247 -49076.9362 -26824.1790 311.9022 116.1605 143.4226 311115.5628 -3.3142 -3.4104 PRESSURE: 46758500 -269.962 -58.2971 94.4849 -58.2971 381.279 22.9292 94.4849 22.9292 606.11 GPRESSURE: 46758500 -59.7108 -7.89525 121.997 -126.069 343.665 216.373 -33.6627 6.7233 479.707 PRESSAVG: 46758500 -7.08524 -8.77477 -0.107984 -8.77477 55.2283 23.8852 -0.107984 23.8852 -13.2907 GPRESSAVG: 46758500 -7.83156 -7.13827 0.495365 -7.15883 55.8928 25.5259 -0.0584477 26.0297 -13.7828 TIMING: 46758500 CPU: 50106.8, 0.00893791/step Wall: 50106.8, 0.00893791/step, 8.04784 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46758500 1822.1093 10364.3580 6886.4759 81.6525 -68024.8805 -486.2577 0.0000 0.0000 22100.9749 -27255.5677 312.3200 -49356.5426 -27072.4014 310.5471 239.1421 254.5535 311493.9342 11.6175 11.4262 LDB: ============= START OF LOAD BALANCING ============== 50112.3 LDB: ============== END OF LOAD BALANCING =============== 50112.3 LDB: =============== DONE WITH MIGRATION ================ 50112.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50112.7 LDB: Largest compute 280 load 0.037922 is 12.6% of average load 0.301878 LDB: Average compute 0.011407 is 3.8% of average load 0.301878 LDB: TIME 50112.7 LOAD: AVG 0.301878 MAX 0.325171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50112.7 LOAD: AVG 0.301878 MAX 0.325171 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50112.7 LOAD: AVG 0.301878 MAX 0.319866 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50112.7 LDB: =============== DONE WITH MIGRATION ================ 50112.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46759000 -67.2174 -219.143 200.334 -219.143 267.225 -330.283 200.334 -330.283 447.425 GPRESSURE: 46759000 35.6766 -122.586 164.257 -200.033 321.504 -378.084 137.79 -304.912 359.957 PRESSAVG: 46759000 -30.9171 23.3103 10.2929 23.3103 111.362 -42.0616 10.2929 -42.0616 9.96963 GPRESSAVG: 46759000 -32.1999 23.2139 8.47612 22.8192 110.036 -41.8058 8.2584 -40.5846 9.25007 TIMING: 46759000 CPU: 50111.3, 0.00892967/step Wall: 50111.3, 0.00892967/step, 8.03919 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46759000 1924.7902 10256.8347 6843.5586 74.8549 -68123.6433 -394.3283 0.0000 0.0000 21855.5983 -27562.3348 308.8525 -49417.9330 -27391.9643 309.7569 215.8109 239.0461 310359.9258 30.1383 29.0287 PRESSURE: 46759500 -139.324 -207.061 152.712 -207.061 -388.144 264.202 152.712 264.202 5.64296 GPRESSURE: 46759500 -97.2589 4.50646 100.081 -48.0853 -343.778 351.991 120.98 2.21038 -63.4705 PRESSAVG: 46759500 12.0233 -0.18289 -48.771 -0.18289 48.3507 15.9549 -48.771 15.9549 -16.455 GPRESSAVG: 46759500 12.3162 1.9553 -50.2324 -0.708069 46.7109 17.5359 -48.8873 15.1669 -15.5731 TIMING: 46759500 CPU: 50115.7, 0.00883238/step Wall: 50115.7, 0.00883238/step, 7.95037 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46759500 1909.1872 10288.2361 6944.5726 95.1575 -68023.8227 -508.4211 0.0000 0.0000 21862.1487 -27432.9417 308.9451 -49295.0904 -27267.9976 309.4184 -173.9417 -168.1693 311161.5840 14.6397 14.4847 WRITING COORDINATES TO DCD FILE AT STEP 46760000 WRITING COORDINATES TO RESTART FILE AT STEP 46760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46760000 -42.2956 66.2779 -315.152 66.2779 -230.156 -514.011 -315.152 -514.011 941.667 GPRESSURE: 46760000 10.2169 -55.9035 -210.428 156.409 -172.241 -234.119 -313.642 -584.72 818.476 PRESSAVG: 46760000 23.155 5.84382 40.2089 5.84382 23.5022 70.7969 40.2089 70.7969 -9.60976 GPRESSAVG: 46760000 23.0503 4.49647 40.0808 4.17599 24.3506 71.2314 40.9578 68.6871 -9.61437 TIMING: 46760000 CPU: 50120.1, 0.00886449/step Wall: 50120.1, 0.00886449/step, 7.97804 hours remaining, 3762.992188 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: 46760000 1881.8955 10336.2846 6876.6552 98.9550 -67855.0951 -606.4887 0.0000 0.0000 21945.9258 -27321.8677 310.1290 -49267.7935 -27147.3788 309.5178 223.0718 218.8172 310625.0445 12.3492 12.5955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46760000 WRITING VELOCITIES TO RESTART FILE AT STEP 46760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46760500 115.907 23.3287 438.414 23.3287 419.92 -286.128 438.414 -286.128 -255.488 GPRESSURE: 46760500 -1.3184 1.77107 502.85 -158.532 344.675 -274.559 245.302 -405.591 -50.5388 PRESSAVG: 46760500 66.5505 -52.7866 -43.5529 -52.7866 14.4763 15.2006 -43.5529 15.2006 8.52857 GPRESSAVG: 46760500 66.8457 -51.45 -42.654 -52.7742 13.8862 15.9518 -42.2361 15.5208 8.52638 TIMING: 46760500 CPU: 50124.6, 0.00891042/step Wall: 50124.6, 0.00891041/step, 8.01813 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46760500 1833.2476 10420.7288 6819.1486 71.4910 -67571.9732 -652.9403 0.0000 0.0000 22162.6759 -26917.6218 313.1920 -49080.2976 -26731.1427 311.1399 93.4464 97.6060 310964.4552 29.8518 29.7527 LDB: ============= START OF LOAD BALANCING ============== 50126.5 LDB: ============== END OF LOAD BALANCING =============== 50126.5 LDB: =============== DONE WITH MIGRATION ================ 50126.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50126.9 LDB: Largest compute 280 load 0.039294 is 13.1% of average load 0.300011 LDB: Average compute 0.011347 is 3.8% of average load 0.300011 LDB: TIME 50126.9 LOAD: AVG 0.300011 MAX 0.325415 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50126.9 LOAD: AVG 0.300011 MAX 0.325415 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50126.9 LOAD: AVG 0.300011 MAX 0.317187 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50126.9 LDB: =============== DONE WITH MIGRATION ================ 50126.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46761000 167.697 372.584 -32.5176 372.584 368.028 355.385 -32.5176 355.385 192.181 GPRESSURE: 46761000 150.206 303.571 -86.4088 362.159 426.748 251.489 -92.6562 241.174 206.766 PRESSAVG: 46761000 -14.8563 -25.1502 -12.7476 -25.1502 -5.22536 -22.4224 -12.7476 -22.4224 5.41073 GPRESSAVG: 46761000 -14.0682 -23.5793 -12.3471 -21.9601 -4.67166 -23.1077 -13.0975 -23.8122 4.84282 TIMING: 46761000 CPU: 50129.1, 0.00896547/step Wall: 50129.1, 0.00896547/step, 8.06644 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46761000 1832.6906 10455.0369 6838.2609 72.6360 -68058.3422 -449.6618 0.0000 0.0000 21939.0795 -27370.3000 310.0322 -49309.3795 -27207.3349 311.4116 242.6350 261.2398 312184.5181 -4.8903 -4.6323 PRESSURE: 46761500 91.7878 -291.118 -120.35 -291.118 88.9271 299.579 -120.35 299.579 111.278 GPRESSURE: 46761500 84.6735 -132.455 -116.533 -183.79 124.786 132.064 -100.283 87.6652 181.775 PRESSAVG: 46761500 24.9426 8.15044 36.4247 8.15044 -5.43264 25.9827 36.4247 25.9827 -6.27515 GPRESSAVG: 46761500 25.0843 9.25621 35.8512 6.77562 -6.63317 26.0003 37.4655 24.4582 -5.02833 TIMING: 46761500 CPU: 50133.5, 0.00888931/step Wall: 50133.5, 0.00888931/step, 7.99667 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46761500 1843.8118 10262.3344 6886.3281 76.8678 -67804.8262 -534.9116 0.0000 0.0000 22019.3639 -27251.0318 311.1668 -49270.3957 -27084.7800 309.6127 97.3311 130.4113 310703.5374 4.4116 4.4743 PRESSURE: 46762000 558.438 -433.27 34.7805 -433.27 247.833 263.428 34.7805 263.428 369.179 GPRESSURE: 46762000 620.761 -301.063 115.54 -555.038 263.612 172.3 210.643 276.456 394.768 PRESSAVG: 46762000 50.3564 -44.696 -0.208934 -44.696 -17.0248 49.15 -0.208934 49.15 -12.9996 GPRESSAVG: 46762000 50.7701 -46.9344 0.771394 -45.0954 -14.7934 47.9629 0.705504 52.5491 -12.8081 TIMING: 46762000 CPU: 50137.9, 0.00884578/step Wall: 50137.9, 0.00884578/step, 7.95628 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46762000 1845.9011 10248.6465 6847.1575 75.8715 -67720.5106 -533.7178 0.0000 0.0000 21846.1635 -27390.4883 308.7192 -49236.6519 -27219.5191 310.3783 391.8166 426.3800 311241.2184 6.7774 7.7229 LDB: ============= START OF LOAD BALANCING ============== 50140.8 LDB: ============== END OF LOAD BALANCING =============== 50140.8 LDB: =============== DONE WITH MIGRATION ================ 50140.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50141.1 LDB: Largest compute 280 load 0.040701 is 13.5% of average load 0.300753 LDB: Average compute 0.011372 is 3.8% of average load 0.300753 LDB: TIME 50141.1 LOAD: AVG 0.300753 MAX 0.324257 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50141.1 LOAD: AVG 0.300753 MAX 0.324257 PROXIES: TOTAL 1096 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50141.1 LOAD: AVG 0.300753 MAX 0.318004 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50141.1 LDB: =============== DONE WITH MIGRATION ================ 50141.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46762500 -62.6926 281.999 -209.365 281.999 -684.466 -426.09 -209.365 -426.09 168.713 GPRESSURE: 46762500 -19.8621 115.597 -58.4496 417.83 -562.389 -296.611 -330.125 -565.091 39.623 PRESSAVG: 46762500 29.5911 25.696 37.9235 25.696 6.40534 -9.59628 37.9235 -9.59628 -9.3196 GPRESSAVG: 46762500 30.7178 27.3951 36.7908 26.0837 4.96239 -9.9229 38.7658 -10.9918 -8.02933 TIMING: 46762500 CPU: 50142.4, 0.00892154/step Wall: 50142.4, 0.00892154/step, 8.02319 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46762500 1881.4773 10534.7698 6831.6393 76.9235 -67656.7697 -779.2775 0.0000 0.0000 21851.5910 -27259.6463 308.7959 -49111.2373 -27098.1842 310.5424 -192.8150 -180.8761 311752.7073 8.8923 9.2170 PRESSURE: 46763000 8.09338 -166.593 -284.221 -166.593 -649.915 270.384 -284.221 270.384 -29.8773 GPRESSURE: 46763000 -139.414 -164.501 -313.106 -67.4787 -630.181 207.928 -45.9431 123.253 100.689 PRESSAVG: 46763000 64.8393 59.9787 31.4711 59.9787 -20.9808 -5.30151 31.4711 -5.30151 9.36716 GPRESSAVG: 46763000 65.8274 58.6298 30.7618 61.503 -20.5704 -5.90222 33.3059 -3.63057 10.2885 TIMING: 46763000 CPU: 50146.8, 0.00887133/step Wall: 50146.8, 0.00887133/step, 7.9768 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46763000 1882.6116 10344.2962 6907.1261 91.0273 -67619.1245 -768.2567 0.0000 0.0000 21928.2755 -27234.0445 309.8795 -49162.3200 -27068.8938 310.1233 -223.8996 -222.9686 311905.4650 17.7419 18.5152 PRESSURE: 46763500 -620.336 -170.664 -150.409 -170.664 -491.476 -169.566 -150.409 -169.566 -108.515 GPRESSURE: 46763500 -486.139 -325.377 37.5384 -156.503 -429.317 -142.849 -183.71 86.127 -177.629 PRESSAVG: 46763500 -42.0749 14.2454 -18.9549 14.2454 8.16282 43.5134 -18.9549 43.5134 22.5032 GPRESSAVG: 46763500 -41.2063 13.636 -18.6261 13.8352 8.28423 43.5901 -21.2213 43.1968 20.9328 TIMING: 46763500 CPU: 50151.3, 0.00887245/step Wall: 50151.3, 0.00887245/step, 7.97658 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46763500 1877.3485 10466.9797 6894.5818 73.1418 -67620.7260 -665.7712 0.0000 0.0000 21821.1949 -27153.2505 308.3663 -48974.4454 -26979.3746 310.8924 -406.7753 -364.3618 312361.6567 -3.8030 -3.9964 LDB: ============= START OF LOAD BALANCING ============== 50155 LDB: ============== END OF LOAD BALANCING =============== 50155 LDB: =============== DONE WITH MIGRATION ================ 50155 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50155.4 LDB: Largest compute 280 load 0.040344 is 13.4% of average load 0.300058 LDB: Average compute 0.011341 is 3.8% of average load 0.300058 LDB: TIME 50155.4 LOAD: AVG 0.300058 MAX 0.326786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50155.4 LOAD: AVG 0.300058 MAX 0.326786 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50155.4 LOAD: AVG 0.300058 MAX 0.317961 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50155.4 LDB: =============== DONE WITH MIGRATION ================ 50155.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46764000 -298.323 -54.6839 241.984 -54.6839 -33.7294 194.664 241.984 194.664 485.034 GPRESSURE: 46764000 -157.624 177.242 160.311 -78.2302 -196.812 67.0879 105.041 90.6591 571.092 PRESSAVG: 46764000 87.1061 71.3363 43.1455 71.3363 -5.93086 -36.1976 43.1455 -36.1976 -11.8468 GPRESSAVG: 46764000 87.4419 70.4184 41.7107 73.8249 -6.01433 -35.4114 44.1243 -38.1341 -11.8961 TIMING: 46764000 CPU: 50155.7, 0.008919/step Wall: 50155.7, 0.008919/step, 8.01719 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46764000 1844.2919 10399.8341 6855.1305 78.8768 -67640.5805 -582.1037 0.0000 0.0000 22044.9893 -26999.5616 311.5289 -49044.5509 -26828.0807 311.7305 50.9939 72.2187 313127.8278 23.1095 23.1772 PRESSURE: 46764500 27.0341 109.456 92.1459 109.456 -202.666 -242.06 92.1459 -242.06 129.951 GPRESSURE: 46764500 96.1153 325.88 201.311 288.436 -127.854 -268.761 120.732 -295.902 82.5813 PRESSAVG: 46764500 -16.1671 12.1755 -26.7452 12.1755 -14.2857 -33.0857 -26.7452 -33.0857 13.1502 GPRESSAVG: 46764500 -17.0689 11.245 -27.8105 12.8603 -14.1358 -31.0238 -26.3561 -32.2315 14.2082 TIMING: 46764500 CPU: 50160.2, 0.00887892/step Wall: 50160.2, 0.00887892/step, 7.97993 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46764500 1871.0854 10324.9523 6848.0698 74.7724 -67881.0878 -581.0653 0.0000 0.0000 22044.1136 -27299.1597 311.5165 -49343.2733 -27116.3744 311.3483 -15.2268 16.9475 311433.9423 -5.7675 -5.6655 WRITING COORDINATES TO DCD FILE AT STEP 46765000 WRITING COORDINATES TO RESTART FILE AT STEP 46765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46765000 -86.351 -84.0191 -178.461 -84.0191 -409.338 -65.8675 -178.461 -65.8675 60.3422 GPRESSURE: 46765000 -153.274 -135.757 -106.96 44.1191 -269.059 -106.098 -231.42 -86.6801 55.3975 PRESSAVG: 46765000 -10.5157 45.7958 2.0757 45.7958 26.7665 -47.0237 2.0757 -47.0237 -10.3678 GPRESSAVG: 46765000 -10.8229 45.2078 1.16423 45.4969 27.8033 -48.0697 2.50027 -48.8752 -11.3434 TIMING: 46765000 CPU: 50164.6, 0.00889625/step Wall: 50164.6, 0.00889625/step, 7.99427 hours remaining, 3762.992188 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: 46765000 1901.1467 10253.7031 6830.6414 83.5039 -67885.3361 -496.6896 0.0000 0.0000 21898.2128 -27414.8178 309.4547 -49313.0305 -27235.8068 310.0810 -145.1157 -122.3116 311628.3720 1.9610 1.8790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46765000 LDB: ============= START OF LOAD BALANCING ============== 50169.2 LDB: ============== END OF LOAD BALANCING =============== 50169.2 LDB: =============== DONE WITH MIGRATION ================ 50169.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50169.6 LDB: Largest compute 96 load 0.039201 is 13.0% of average load 0.302494 LDB: Average compute 0.011432 is 3.8% of average load 0.302494 LDB: TIME 50169.6 LOAD: AVG 0.302494 MAX 0.330813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50169.6 LOAD: AVG 0.302494 MAX 0.330813 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50169.6 LOAD: AVG 0.302494 MAX 0.320431 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50169.6 LDB: =============== DONE WITH MIGRATION ================ 50169.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46765500 -363.965 -114.657 27.2677 -114.657 -455.062 -3.33028 27.2677 -3.33028 -594.579 GPRESSURE: 46765500 -224.096 -149.451 173.805 -389.127 -507.85 -31.4901 -25.5788 -29.5646 -616.052 PRESSAVG: 46765500 21.175 -35.2809 52.8844 -35.2809 -25.3539 12.5531 52.8844 12.5531 4.32057 GPRESSAVG: 46765500 21.3113 -35.866 52.7301 -33.967 -25.2291 11.6154 53.6736 13.6567 3.97313 TIMING: 46765500 CPU: 50169.1, 0.0089637/step Wall: 50169.1, 0.0089637/step, 8.05363 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46765500 1880.9835 10315.9995 6908.6278 88.9565 -67563.6604 -746.3106 0.0000 0.0000 21707.5480 -27407.8557 306.7603 -49115.4037 -27248.1550 309.1557 -471.2018 -449.3327 310108.9763 0.0472 0.0184 PRESSURE: 46766000 89.3421 -400.612 -11.4314 -400.612 -618.1 -458.505 -11.4314 -458.505 98.9683 GPRESSURE: 46766000 -34.3452 -423.764 93.6082 -363.381 -312.69 -377.456 131.263 -366.403 -55.4363 PRESSAVG: 46766000 27.1939 -35.0606 25.5529 -35.0606 28.2648 -31.1511 25.5529 -31.1511 12.0371 GPRESSAVG: 46766000 26.1319 -35.9528 25.4768 -36.4079 27.9849 -29.5847 25.1219 -32.7917 8.76179 TIMING: 46766000 CPU: 50173.6, 0.00898751/step Wall: 50173.6, 0.00898751/step, 8.07378 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46766000 1855.8119 10335.1494 6880.7775 83.5752 -67804.1145 -700.0243 0.0000 0.0000 22076.3412 -27272.4837 311.9719 -49348.8249 -27103.0991 309.6029 -143.2631 -134.1573 309960.3467 22.4986 20.9595 PRESSURE: 46766500 189.329 2.58456 121.904 2.58456 481.207 -330.385 121.904 -330.385 319.324 GPRESSURE: 46766500 278.256 152.055 176.432 118.286 464.83 -232.531 228.725 -477.106 338.737 PRESSAVG: 46766500 62.4684 4.16675 57.4614 4.16675 -71.7796 -13.713 57.4614 -13.713 4.06862 GPRESSAVG: 46766500 61.0361 2.0384 59.6606 3.32738 -70.7867 -15.1971 56.8207 -11.9791 3.85099 TIMING: 46766500 CPU: 50178.1, 0.00895188/step Wall: 50178.1, 0.00895188/step, 8.04053 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46766500 1839.7588 10352.4054 6857.2635 78.7886 -68005.0403 -415.1765 0.0000 0.0000 21918.5162 -27373.4844 309.7416 -49292.0006 -27198.4408 311.2108 329.9532 360.6077 310057.9365 -1.7475 -1.9666 LDB: ============= START OF LOAD BALANCING ============== 50183.6 LDB: ============== END OF LOAD BALANCING =============== 50183.6 LDB: =============== DONE WITH MIGRATION ================ 50183.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50183.9 LDB: Largest compute 280 load 0.038234 is 12.7% of average load 0.299968 LDB: Average compute 0.011325 is 3.8% of average load 0.299968 LDB: TIME 50184 LOAD: AVG 0.299968 MAX 0.326271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50184 LOAD: AVG 0.299968 MAX 0.326271 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50184 LOAD: AVG 0.299968 MAX 0.316541 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50184 LDB: =============== DONE WITH MIGRATION ================ 50184 Info: useSync: 1 useProxySync: 0 PRESSURE: 46767000 534.453 -173.287 -74.3834 -173.287 -232.137 -486.012 -74.3834 -486.012 553.08 GPRESSURE: 46767000 526.239 -98.3113 31.3301 -81.4302 -262.749 -384.199 -241.33 -262.528 614.367 PRESSAVG: 46767000 22.4424 19.1003 24.6841 19.1003 -38.1239 -0.0593057 24.6841 -0.0593057 -24.8499 GPRESSAVG: 46767000 23.3673 19.3361 24.1507 19.9703 -36.3861 -0.777939 24.4694 -0.284222 -24.0616 TIMING: 46767000 CPU: 50182.6, 0.00897466/step Wall: 50182.6, 0.00897466/step, 8.05974 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46767000 1817.3539 10336.2906 6867.7144 76.2665 -68033.9867 -311.8779 0.0000 0.0000 21879.4773 -27368.7619 309.1899 -49248.2393 -27200.9157 309.8764 285.1320 292.6191 311997.2090 -13.5105 -12.3601 PRESSURE: 46767500 190.053 227.947 292.29 227.947 185.687 -377.302 292.29 -377.302 383.46 GPRESSURE: 46767500 36.2992 194.463 369.015 322.605 369.631 -460.36 149.762 -300.209 494.655 PRESSAVG: 46767500 25.5351 28.4769 50.9543 28.4769 -55.9212 35.9932 50.9543 35.9932 -18.6104 GPRESSAVG: 46767500 24.233 29.0457 52.5751 26.3652 -55.7338 36.8958 50.7335 34.938 -18.0194 TIMING: 46767500 CPU: 50187, 0.00889109/step Wall: 50187, 0.00889109/step, 7.98345 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46767500 1862.5578 10327.7171 6876.8639 85.2868 -67676.9224 -593.9555 0.0000 0.0000 22002.1413 -27116.3110 310.9234 -49118.4523 -26939.0320 310.6629 253.0665 300.1948 311607.9884 -16.3322 -16.5067 PRESSURE: 46768000 -110.784 122.101 -159.581 122.101 -226.819 -22.3015 -159.581 -22.3015 162.552 GPRESSURE: 46768000 -203.968 224.055 -98.0916 192.588 -8.02201 -49.4663 -57.9617 -82.1702 87.3305 PRESSAVG: 46768000 36.9692 -6.46743 21.3226 -6.46743 -26.7299 57.1575 21.3226 57.1575 20.1908 GPRESSAVG: 46768000 36.3476 -5.68876 21.2713 -5.74036 -24.4475 56.1311 22.4414 58.6138 21.3071 TIMING: 46768000 CPU: 50191.4, 0.00889892/step Wall: 50191.4, 0.00889892/step, 7.98925 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46768000 1856.3381 10402.4514 6854.0054 87.2318 -67646.9142 -620.7984 0.0000 0.0000 21931.1718 -27136.5140 309.9205 -49067.6858 -26959.7339 310.8988 -58.3504 -41.5532 311880.1215 10.1434 11.0690 PRESSURE: 46768500 -177.457 -384.826 -261.792 -384.826 -105.778 54.2407 -261.792 54.2407 2.73121 GPRESSURE: 46768500 -153.371 -400.826 -160.438 -250.276 -51.422 -105.357 -240.176 53.5568 -57.4104 PRESSAVG: 46768500 66.2993 0.704698 7.75909 0.704698 -58.0489 -6.9273 7.75909 -6.9273 10.2619 GPRESSAVG: 46768500 65.6916 0.41963 7.15627 0.780159 -57.9295 -5.59536 9.38334 -7.05692 10.0587 TIMING: 46768500 CPU: 50195.9, 0.00889975/step Wall: 50195.9, 0.00889975/step, 7.98876 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46768500 1846.7836 10285.6984 6812.0038 68.1217 -67409.5662 -850.7048 0.0000 0.0000 22043.0014 -27204.6621 311.5008 -49247.6635 -27024.1369 311.0642 -93.5012 -87.4011 310865.9772 6.1708 5.9402 LDB: ============= START OF LOAD BALANCING ============== 50197.8 LDB: ============== END OF LOAD BALANCING =============== 50197.8 LDB: =============== DONE WITH MIGRATION ================ 50197.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50198.2 LDB: Largest compute 280 load 0.038599 is 12.8% of average load 0.300907 LDB: Average compute 0.011360 is 3.8% of average load 0.300907 LDB: TIME 50198.2 LOAD: AVG 0.300907 MAX 0.326923 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50198.2 LOAD: AVG 0.300907 MAX 0.326923 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50198.2 LOAD: AVG 0.300907 MAX 0.318924 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50198.2 LDB: =============== DONE WITH MIGRATION ================ 50198.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46769000 -27.7662 -91.6177 599.498 -91.6177 -20.0242 -102.004 599.498 -102.004 -108.959 GPRESSURE: 46769000 14.5956 -168.996 583.79 -147.385 -143.416 -88.8278 546.891 -77.5184 14.3055 PRESSAVG: 46769000 9.89748 31.498 8.11196 31.498 15.8342 31.777 8.11196 31.777 -32.6319 GPRESSAVG: 46769000 12.235 29.6138 9.22693 29.9679 16.5581 31.7621 7.43516 31.9797 -32.7456 TIMING: 46769000 CPU: 50200.4, 0.00896146/step Wall: 50200.4, 0.00896146/step, 8.04291 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46769000 1863.4194 10352.8271 6831.1679 80.0720 -67629.2685 -634.2107 0.0000 0.0000 21797.9474 -27338.0454 308.0378 -49135.9928 -27168.7325 310.1508 -52.2498 -38.1718 310851.4946 -2.3001 -1.3175 PRESSURE: 46769500 -82.3759 -204.618 -264.754 -204.618 306.13 130.328 -264.754 130.328 26.2515 GPRESSURE: 46769500 18.605 -253.342 -307.306 -320.331 327.516 125.784 -369.215 9.74748 -49.1892 PRESSAVG: 46769500 -27.8708 24.1428 58.5988 24.1428 40.6841 5.38645 58.5988 5.38645 6.25934 GPRESSAVG: 46769500 -28.5233 25.6087 60.2676 27.584 41.1041 4.27158 58.3235 5.17999 4.7043 TIMING: 46769500 CPU: 50204.9, 0.00894667/step Wall: 50204.9, 0.00894667/step, 8.02839 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46769500 1880.1789 10354.6479 6833.3971 82.1087 -67690.9646 -623.9897 0.0000 0.0000 21864.6909 -27299.9308 308.9810 -49164.6217 -27131.5977 309.2837 83.3351 98.9774 311876.6257 6.3576 5.7617 WRITING COORDINATES TO DCD FILE AT STEP 46770000 WRITING COORDINATES TO RESTART FILE AT STEP 46770000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46770000 -111.619 491.261 -11.6386 491.261 -174.265 107.383 -11.6386 107.383 -110.657 GPRESSURE: 46770000 -216.915 319.963 4.1204 253.853 33.6979 110.277 -122.796 55.4404 -148.023 PRESSAVG: 46770000 17.0861 89.1822 -14.9997 89.1822 13.3708 3.49063 -14.9997 3.49063 -0.340726 GPRESSAVG: 46770000 14.8981 85.1482 -17.2261 90.4226 13.9167 4.27095 -13.3025 3.55381 1.88976 TIMING: 46770000 CPU: 50209.3, 0.00893841/step Wall: 50209.3, 0.00893841/step, 8.01974 hours remaining, 3762.992188 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: 46770000 1870.2171 10318.7240 6858.9960 88.0985 -67720.3756 -788.9038 0.0000 0.0000 21808.3083 -27564.9355 308.1842 -49373.2438 -27392.9686 308.7468 -132.1804 -110.4135 309884.5548 10.0388 10.2349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46770000 WRITING VELOCITIES TO RESTART FILE AT STEP 46770000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 50212.2 LDB: ============== END OF LOAD BALANCING =============== 50212.2 LDB: =============== DONE WITH MIGRATION ================ 50212.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50212.5 LDB: Largest compute 2531 load 0.037236 is 12.3% of average load 0.302135 LDB: Average compute 0.011387 is 3.8% of average load 0.302135 LDB: TIME 50212.5 LOAD: AVG 0.302135 MAX 0.32867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50212.5 LOAD: AVG 0.302135 MAX 0.32867 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50212.5 LOAD: AVG 0.302135 MAX 0.319629 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50212.5 LDB: =============== DONE WITH MIGRATION ================ 50212.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46770500 -99.7588 243.903 128.676 243.903 335.138 254.97 128.676 254.97 -67.8034 GPRESSURE: 46770500 55.5836 136.06 158.068 291.997 209.041 285.956 116.937 151.326 3.34152 PRESSAVG: 46770500 -12.2382 42.8857 47.9615 42.8857 -5.75197 31.7189 47.9615 31.7189 -8.4717 GPRESSAVG: 46770500 -12.3671 44.8248 48.1163 40.9534 -5.27427 30.0605 47.7188 31.9856 -8.94908 TIMING: 46770500 CPU: 50213.8, 0.00895512/step Wall: 50213.8, 0.00895512/step, 8.03349 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46770500 1882.7985 10395.6860 6857.7225 74.9212 -67716.7086 -732.3473 0.0000 0.0000 22037.5075 -27200.4201 311.4231 -49237.9276 -27032.2327 309.3607 55.8584 89.3220 310836.6183 -8.8206 -8.8635 PRESSURE: 46771000 344.944 -355.473 -0.978843 -355.473 -79.1429 -315.147 -0.978843 -315.147 -918.451 GPRESSURE: 46771000 236.847 -439.201 -74.1926 -216.449 -121.016 -262.885 153.597 -129.754 -677.444 PRESSAVG: 46771000 20.9828 -7.68504 -42.0328 -7.68504 17.1857 -11.9449 -42.0328 -11.9449 9.99767 GPRESSAVG: 46771000 19.4919 -7.73148 -44.9383 -8.36716 16.8853 -12.6837 -41.4824 -12.8097 9.01381 TIMING: 46771000 CPU: 50218.3, 0.00894036/step Wall: 50218.3, 0.00894036/step, 8.019 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46771000 1889.5507 10317.8905 6880.7087 85.7309 -67657.7000 -654.9467 0.0000 0.0000 21742.2049 -27396.5609 307.2501 -49138.7659 -27221.2185 309.6080 -217.5500 -187.2044 311699.5226 16.0554 15.1303 PRESSURE: 46771500 -44.7052 -482.597 -16.9946 -482.597 -258.473 -188.379 -16.9946 -188.379 -659.054 GPRESSURE: 46771500 4.00379 -502.188 130.376 -398.581 -343.491 -311.627 -10.7251 -319.174 -515.47 PRESSAVG: 46771500 11.5188 6.74366 4.68342 6.74366 -5.75113 25.3292 4.68342 25.3292 12.385 GPRESSAVG: 46771500 10.4312 7.353 5.51567 7.07891 -3.86446 26.3304 3.75866 26.3552 12.0396 TIMING: 46771500 CPU: 50222.7, 0.00889814/step Wall: 50222.7, 0.00889814/step, 7.9799 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46771500 1850.6595 10332.6364 6830.3306 85.7315 -67463.0867 -653.2360 0.0000 0.0000 22126.2766 -26890.6881 312.6776 -49016.9647 -26709.1162 310.8035 -320.7441 -284.9859 312262.1573 6.0509 6.2021 LDB: ============= START OF LOAD BALANCING ============== 50226.5 LDB: ============== END OF LOAD BALANCING =============== 50226.5 LDB: =============== DONE WITH MIGRATION ================ 50226.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50226.8 LDB: Largest compute 2530 load 0.040048 is 13.3% of average load 0.301750 LDB: Average compute 0.011359 is 3.8% of average load 0.301750 LDB: TIME 50226.8 LOAD: AVG 0.30175 MAX 0.324161 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50226.8 LOAD: AVG 0.30175 MAX 0.324161 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50226.8 LOAD: AVG 0.30175 MAX 0.319725 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50226.8 LDB: =============== DONE WITH MIGRATION ================ 50226.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46772000 -48.2377 124.191 34.3426 124.191 -208.356 -474.071 34.3426 -474.071 -531.288 GPRESSURE: 46772000 -113.854 254.682 -77.1024 121.201 -212.217 -383.605 110.481 -390.955 -335.963 PRESSAVG: 46772000 -16.0604 60.211 10.22 60.211 1.55415 -82.3552 10.22 -82.3552 44.587 GPRESSAVG: 46772000 -15.9069 61.5907 8.81076 57.3628 1.17474 -80.8835 11.5178 -80.8515 44.2002 TIMING: 46772000 CPU: 50227.2, 0.00899211/step Wall: 50227.2, 0.00899211/step, 8.06292 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46772000 1856.9335 10353.2567 6892.7526 84.2339 -67653.8617 -639.8334 0.0000 0.0000 22048.2008 -27058.3177 311.5743 -49106.5185 -26888.3435 310.9852 -262.6275 -220.6779 312253.9493 10.0269 9.8227 PRESSURE: 46772500 -199.878 6.66299 -354.401 6.66299 0.0596787 -17.723 -354.401 -17.723 -59.7202 GPRESSURE: 46772500 -186.998 206.074 -482.307 77.4154 47.6659 -86.4526 -226.729 -67.6683 -89.4375 PRESSAVG: 46772500 16.0052 40.0697 11.9049 40.0697 -3.59316 -43.6243 11.9049 -43.6243 22.2547 GPRESSAVG: 46772500 16.9289 41.5116 12.6511 39.6446 -4.20975 -43.283 11.8162 -41.2808 21.7272 TIMING: 46772500 CPU: 50231.7, 0.00892275/step Wall: 50231.7, 0.00892275/step, 7.9995 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46772500 1822.0378 10348.0909 6853.7950 72.1625 -67725.6001 -490.3795 0.0000 0.0000 21885.9934 -27233.9000 309.2820 -49119.8934 -27070.1843 310.3222 -86.5127 -76.2566 312158.7828 11.5556 11.4821 PRESSURE: 46773000 -94.3272 -251.113 -419.878 -251.113 -26.1731 -113.649 -419.878 -113.649 -373.377 GPRESSURE: 46773000 38.5681 -251.325 -332.118 -344.911 16.9326 -279.909 -499.314 57.0285 -418.844 PRESSAVG: 46773000 -25.1969 -24.5594 15.063 -24.5594 0.667679 20.339 15.063 20.339 6.39559 GPRESSAVG: 46773000 -25.5651 -23.5046 14.8822 -25.1141 -0.711662 22.3785 13.8252 22.7431 5.26105 TIMING: 46773000 CPU: 50236.1, 0.00888149/step Wall: 50236.1, 0.00888149/step, 7.96127 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46773000 1866.7823 10317.1785 6811.2094 77.9609 -67804.5096 -567.1406 0.0000 0.0000 21934.2297 -27364.2894 309.9637 -49298.5191 -27194.5984 309.0413 -164.6258 -121.1145 312041.5779 -6.0445 -7.0052 LDB: ============= START OF LOAD BALANCING ============== 50240.8 LDB: ============== END OF LOAD BALANCING =============== 50240.8 LDB: =============== DONE WITH MIGRATION ================ 50240.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50241.1 LDB: Largest compute 108 load 0.036985 is 12.3% of average load 0.300489 LDB: Average compute 0.011350 is 3.8% of average load 0.300489 LDB: TIME 50241.1 LOAD: AVG 0.300489 MAX 0.317233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50241.1 LOAD: AVG 0.300489 MAX 0.317233 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50241.1 LOAD: AVG 0.300489 MAX 0.317233 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50241.1 LDB: =============== DONE WITH MIGRATION ================ 50241.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46773500 -279.051 -221.498 -154.561 -221.498 53.9582 -307.277 -154.561 -307.277 374.366 GPRESSURE: 46773500 -275.662 -65.5711 -124.998 -179.982 13.2039 -258.622 -290.371 -151.612 436.077 PRESSAVG: 46773500 -29.7055 -20.1407 -17.5133 -20.1407 -5.94466 -38.1935 -17.5133 -38.1935 -4.0234 GPRESSAVG: 46773500 -28.3058 -18.2239 -18.018 -19.5026 -6.86578 -40.7211 -15.9398 -38.2918 -5.94741 TIMING: 46773500 CPU: 50240.6, 0.00899114/step Wall: 50240.6, 0.00899114/step, 8.05831 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46773500 1816.3571 10211.8507 6839.2476 70.2702 -67558.7673 -674.8044 0.0000 0.0000 22084.4837 -27211.3623 312.0870 -49295.8460 -27045.0987 310.1264 49.7579 57.8731 311388.4643 -13.2245 -13.7063 PRESSURE: 46774000 -510.289 24.5046 -50.9517 24.5046 -451.583 -183.904 -50.9517 -183.904 -764.887 GPRESSURE: 46774000 -331.302 -40.9545 -184.098 -28.8503 -568.377 -104.32 -50.835 -95.0942 -814.287 PRESSAVG: 46774000 -29.0366 -77.8679 -18.1465 -77.8679 10.5388 -1.37649 -18.1465 -1.37649 -1.83028 GPRESSAVG: 46774000 -27.4435 -77.191 -20.7676 -78.3222 10.9301 0.63339 -18.3498 -3.65994 -1.81044 TIMING: 46774000 CPU: 50245.1, 0.00891676/step Wall: 50245.1, 0.00891676/step, 7.99041 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46774000 1941.2496 10437.7224 6840.0281 83.1639 -67633.1797 -789.1276 0.0000 0.0000 22013.8165 -27106.3269 311.0884 -49120.1433 -26926.7659 310.8830 -575.5860 -571.3220 311649.6067 -6.7760 -6.1079 PRESSURE: 46774500 -128.225 -132.085 -126.383 -132.085 -699.169 430.566 -126.383 430.566 -606.99 GPRESSURE: 46774500 -154.869 -163.71 -20.7199 -151.652 -643.168 219.237 -213.827 294.359 -577.765 PRESSAVG: 46774500 -51.3207 -10.7765 41.3207 -10.7765 30.2102 26.7136 41.3207 26.7136 -18.3829 GPRESSAVG: 46774500 -53.1742 -10.4211 42.0071 -11.2364 31.6229 27.0653 40.4416 26.5924 -19.0652 TIMING: 46774500 CPU: 50249.5, 0.00892285/step Wall: 50249.5, 0.00892285/step, 7.99462 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46774500 1873.3262 10313.1414 6883.5272 89.7868 -67640.5463 -793.1732 0.0000 0.0000 21938.4883 -27335.4495 310.0239 -49273.9378 -27152.6012 310.6794 -478.1278 -458.6006 311028.5634 -13.1645 -13.5388 LDB: ============= START OF LOAD BALANCING ============== 50255 LDB: ============== END OF LOAD BALANCING =============== 50255 LDB: =============== DONE WITH MIGRATION ================ 50255 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50255.4 LDB: Largest compute 2542 load 0.038662 is 12.8% of average load 0.300921 LDB: Average compute 0.011378 is 3.8% of average load 0.300921 LDB: TIME 50255.4 LOAD: AVG 0.300921 MAX 0.322435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50255.4 LOAD: AVG 0.300921 MAX 0.322435 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50255.4 LOAD: AVG 0.300921 MAX 0.318924 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50255.4 LDB: =============== DONE WITH MIGRATION ================ 50255.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46775000 WRITING COORDINATES TO RESTART FILE AT STEP 46775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46775000 -445.937 -149.24 -52.8348 -149.24 -67.7987 580.79 -52.8348 580.79 -731.248 GPRESSURE: 46775000 -449.708 -28.5087 73.9348 -239.909 -149.34 461.283 141.295 526.078 -610.986 PRESSAVG: 46775000 -38.6576 6.57465 5.00053 6.57465 12.1108 6.13647 5.00053 6.13647 15.8334 GPRESSAVG: 46775000 -38.0805 7.36961 6.31356 7.43244 14.3544 4.93231 3.74583 9.55521 15.5739 TIMING: 46775000 CPU: 50254, 0.00898/step Wall: 50254, 0.00897999/step, 8.04458 hours remaining, 3762.992188 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: 46775000 1875.6810 10378.2980 6844.0176 89.0385 -67802.8354 -640.6645 0.0000 0.0000 21946.4074 -27310.0574 310.1358 -49256.4648 -27127.1419 309.9839 -414.9947 -403.3449 311425.1792 -3.5711 -2.7174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46775000 PRESSURE: 46775500 -73.6111 -95.6988 -315.626 -95.6988 -257.801 306.151 -315.626 306.151 163.687 GPRESSURE: 46775500 -27.9175 -357.128 -213.332 197.023 -136.831 542.352 -145.509 449.638 91.6002 PRESSAVG: 46775500 -9.16122 22.2414 -26.7216 22.2414 107.944 7.69985 -26.7216 7.69985 -15.9103 GPRESSAVG: 46775500 -10.5931 21.4193 -25.8267 20.6962 108.835 9.52505 -27.2599 7.82955 -17.1717 TIMING: 46775500 CPU: 50258.5, 0.00898928/step Wall: 50258.5, 0.00898928/step, 8.05165 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46775500 1850.4884 10441.5112 6878.4213 81.2733 -67636.0066 -775.5578 0.0000 0.0000 22078.5369 -27081.3332 312.0030 -49159.8701 -26909.1136 311.4408 -55.9081 -24.3829 309860.6642 27.6240 27.0234 PRESSURE: 46776000 148.542 -69.8905 180.31 -69.8905 208.1 28.5619 180.31 28.5619 -13.2041 GPRESSURE: 46776000 231.383 -70.4611 -48.4569 9.79217 166.076 73.9829 336.723 134.648 51.9175 PRESSAVG: 46776000 -26.7344 40.9187 -15.7581 40.9187 -11.8541 -31.142 -15.7581 -31.142 21.7684 GPRESSAVG: 46776000 -28.3085 44.2033 -17.429 41.7326 -11.9238 -29.7502 -17.9139 -29.5301 21.5562 TIMING: 46776000 CPU: 50263, 0.00889809/step Wall: 50263, 0.00889809/step, 7.96874 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46776000 1809.2544 10283.5207 6885.8863 97.3982 -67770.3286 -630.8774 0.0000 0.0000 22173.1925 -27151.9539 313.3406 -49325.1464 -26970.1399 311.0728 114.4793 149.7923 310485.2114 -5.6067 -6.2253 PRESSURE: 46776500 213.868 -24.6637 53.9007 -24.6637 -252.275 -138.69 53.9007 -138.69 -319.306 GPRESSURE: 46776500 177.385 -72.4816 66.4158 -21.3702 -269.119 -144.463 113.845 -64.1299 -161.614 PRESSAVG: 46776500 36.2502 25.186 -0.641592 25.186 -27.5501 19.0531 -0.641592 19.0531 -9.07884 GPRESSAVG: 46776500 35.3533 23.7331 -1.64483 26.9638 -28.8032 17.6075 -0.252378 19.1116 -8.66288 TIMING: 46776500 CPU: 50267.4, 0.00888212/step Wall: 50267.4, 0.00888212/step, 7.9532 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46776500 1879.9975 10435.6669 6762.6535 86.3730 -67682.4124 -635.1697 0.0000 0.0000 21887.9073 -27264.9839 309.3091 -49152.8912 -27092.7635 311.3505 -119.2378 -84.4496 311060.1683 -0.1262 -0.7042 LDB: ============= START OF LOAD BALANCING ============== 50269.4 LDB: ============== END OF LOAD BALANCING =============== 50269.4 LDB: =============== DONE WITH MIGRATION ================ 50269.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50269.7 LDB: Largest compute 100 load 0.037708 is 12.5% of average load 0.301820 LDB: Average compute 0.011377 is 3.8% of average load 0.301820 LDB: TIME 50269.7 LOAD: AVG 0.30182 MAX 0.331151 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50269.7 LOAD: AVG 0.30182 MAX 0.331151 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50269.7 LOAD: AVG 0.30182 MAX 0.319155 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50269.7 LDB: =============== DONE WITH MIGRATION ================ 50269.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46777000 34.0351 282.308 391.887 282.308 128.149 92.0828 391.887 92.0828 32.5042 GPRESSURE: 46777000 139.31 276.402 380.498 223.479 120.755 6.20735 238.732 143.904 -23.5562 PRESSAVG: 46777000 -17.1477 3.4752 -26.6047 3.4752 14.5675 -65.9017 -26.6047 -65.9017 17.9855 GPRESSAVG: 46777000 -14.9379 3.74632 -23.4005 3.21357 14.5379 -66.3984 -27.7914 -66.277 17.0519 TIMING: 46777000 CPU: 50271.9, 0.00890259/step Wall: 50271.9, 0.00890259/step, 7.97029 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46777000 1849.6036 10363.0143 6852.3088 74.6331 -67927.5562 -586.0516 0.0000 0.0000 22209.0225 -27165.0253 313.8469 -49374.0478 -26988.2516 311.4883 64.8960 78.8361 310367.2819 5.1351 5.5506 PRESSURE: 46777500 -12.402 -158.116 4.68014 -158.116 -181.326 141.312 4.68014 141.312 -732.364 GPRESSURE: 46777500 45.5888 -74.5641 -46.4213 63.818 -152.517 127.187 -21.5294 139.36 -798.305 PRESSAVG: 46777500 -20.7646 66.6328 -0.154618 66.6328 19.6095 53.5098 -0.154617 53.5098 17.687 GPRESSAVG: 46777500 -21.2073 66.8754 -2.29468 66.3562 18.2647 54.0037 0.795195 51.7638 18.7999 TIMING: 46777500 CPU: 50276.3, 0.00893613/step Wall: 50276.3, 0.00893613/step, 7.99908 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46777500 1906.6777 10390.5962 6854.3563 79.0036 -67869.2635 -763.3965 0.0000 0.0000 22039.8283 -27362.1979 311.4559 -49402.0263 -27201.3706 310.5257 -308.6971 -301.7446 310401.4491 5.5106 5.2858 PRESSURE: 46778000 248.901 111.651 225.011 111.651 -54.0188 -70.6604 225.011 -70.6604 404.3 GPRESSURE: 46778000 359.286 220.72 303.82 -41.9237 74.6586 -63.8735 284.361 130.469 273.85 PRESSAVG: 46778000 -5.70083 32.4272 -37.1495 32.4272 -5.9869 16.1785 -37.1495 16.1785 -14.5919 GPRESSAVG: 46778000 -6.23696 32.9579 -35.9281 32.2246 -5.13466 16.1693 -38.566 16.5345 -15.7635 TIMING: 46778000 CPU: 50280.8, 0.00890034/step Wall: 50280.8, 0.00890034/step, 7.9658 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46778000 1877.4411 10451.7158 6828.2558 96.1054 -67914.3103 -524.5671 0.0000 0.0000 21966.4083 -27218.9510 310.4184 -49185.3593 -27047.9623 310.6650 199.7274 235.9314 309813.6341 -8.7599 -9.0451 LDB: ============= START OF LOAD BALANCING ============== 50283.6 LDB: ============== END OF LOAD BALANCING =============== 50283.6 LDB: =============== DONE WITH MIGRATION ================ 50283.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50284 LDB: Largest compute 2559 load 0.037852 is 12.5% of average load 0.301815 LDB: Average compute 0.011446 is 3.8% of average load 0.301815 LDB: TIME 50284 LOAD: AVG 0.301815 MAX 0.323536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50284 LOAD: AVG 0.301815 MAX 0.323536 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50284 LOAD: AVG 0.301815 MAX 0.319088 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50284 LDB: =============== DONE WITH MIGRATION ================ 50284 Info: useSync: 1 useProxySync: 0 PRESSURE: 46778500 705.311 -24.3188 552.062 -24.3188 -157.14 183.005 552.062 183.005 148.783 GPRESSURE: 46778500 682.498 -100.61 457.55 -51.5124 -188.095 151.718 493.204 304.666 242.92 PRESSAVG: 46778500 60.4459 -14.6018 -16.4867 -14.6018 -0.575569 83.5956 -16.4867 83.5956 -11.9626 GPRESSAVG: 46778500 61.2178 -13.7059 -18.6283 -15.416 -0.347281 85.256 -15.3346 83.9306 -10.9321 TIMING: 46778500 CPU: 50285.2, 0.0089241/step Wall: 50285.2, 0.0089241/step, 7.98583 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46778500 1873.0001 10345.7087 6881.9172 76.2950 -67698.2761 -660.8828 0.0000 0.0000 21858.8239 -27323.4139 308.8981 -49182.2378 -27144.2806 309.8943 232.3180 245.7746 311023.6947 15.9692 16.6461 PRESSURE: 46779000 -599.611 14.2414 -52.211 14.2414 -273.484 -492.158 -52.211 -492.158 581.938 GPRESSURE: 46779000 -511.939 -82.1719 -161.706 -116.571 -407.993 -452.97 -36.4652 -252.622 706.475 PRESSAVG: 46779000 54.8326 36.0366 -14.9948 36.0366 -35.3355 -8.23531 -14.9948 -8.23531 0.844783 GPRESSAVG: 46779000 53.8025 35.8891 -16.2056 34.7236 -35.6586 -5.99051 -17.8645 -7.06717 0.730872 TIMING: 46779000 CPU: 50289.7, 0.00894138/step Wall: 50289.7, 0.00894138/step, 8.00005 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46779000 1890.1844 10298.7495 6825.3568 79.0087 -67750.6007 -724.3495 0.0000 0.0000 21769.4166 -27612.2344 307.6346 -49381.6509 -27447.9263 309.5234 -97.0525 -71.1523 310739.0985 6.7806 6.2916 PRESSURE: 46779500 -176.751 -79.451 -455.232 -79.451 -336.412 294.773 -455.232 294.773 477.958 GPRESSURE: 46779500 -141.261 60.6049 -398.911 -147.522 -106.337 352.261 -189.975 -16.1585 298.588 PRESSAVG: 46779500 24.5736 25.481 14.0679 25.481 -32.6086 -14.9028 14.0679 -14.9028 -8.15797 GPRESSAVG: 46779500 24.833 25.255 15.3179 25.0715 -32.0328 -15.255 14.2981 -14.3864 -9.24226 TIMING: 46779500 CPU: 50294.1, 0.00885758/step Wall: 50294.1, 0.00885758/step, 7.92384 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46779500 1863.5054 10352.6971 6820.8902 78.9870 -67408.3105 -881.3924 0.0000 0.0000 21997.6809 -27175.9422 310.8603 -49173.6231 -27002.0560 309.4377 -11.7347 16.9970 310198.8574 -5.3976 -5.4807 LDB: ============= START OF LOAD BALANCING ============== 50297.9 LDB: ============== END OF LOAD BALANCING =============== 50297.9 LDB: =============== DONE WITH MIGRATION ================ 50297.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50298.2 LDB: Largest compute 280 load 0.039765 is 13.2% of average load 0.300324 LDB: Average compute 0.011365 is 3.8% of average load 0.300324 LDB: TIME 50298.2 LOAD: AVG 0.300324 MAX 0.323002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50298.2 LOAD: AVG 0.300324 MAX 0.323002 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50298.2 LOAD: AVG 0.300324 MAX 0.318048 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50298.2 LDB: =============== DONE WITH MIGRATION ================ 50298.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46780000 WRITING COORDINATES TO RESTART FILE AT STEP 46780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46780000 437.986 345.887 628.229 345.887 -462.751 -53.745 628.229 -53.745 707.726 GPRESSURE: 46780000 317.803 338.187 277.248 435.937 -233.213 -86.0617 428.636 -216.404 661.467 PRESSAVG: 46780000 22.5206 -17.7361 -24.5965 -17.7361 12.3465 32.9526 -24.5965 32.9526 14.8548 GPRESSAVG: 46780000 21.9684 -19.9456 -26.0803 -16.579 11.68 33.584 -24.765 33.2992 14.8671 TIMING: 46780000 CPU: 50298.6, 0.00892572/step Wall: 50298.6, 0.00892572/step, 7.98356 hours remaining, 3762.992188 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: 46780000 1895.2561 10317.5499 6909.8136 73.5014 -67731.5732 -628.9924 0.0000 0.0000 22012.9982 -27151.4464 311.0768 -49164.4446 -26971.6415 310.5863 227.6538 248.6856 310172.9023 16.5739 16.1718 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46780000 PRESSURE: 46780500 -367.985 145.482 -339.422 145.482 -498.842 51.5843 -339.422 51.5843 -119.607 GPRESSURE: 46780500 -419.771 70.0072 -347.686 109.397 -270.749 73.1348 -207.453 -207.302 -195.339 PRESSAVG: 46780500 -59.9597 15.6547 17.3959 15.6547 59.7501 8.11768 17.3959 8.11768 25.5524 GPRESSAVG: 46780500 -62.2054 14.9827 16.4786 17.4229 59.2015 7.82541 18.8343 8.86447 26.0892 TIMING: 46780500 CPU: 50303, 0.00885797/step Wall: 50303, 0.00885797/step, 7.92173 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46780500 1913.0004 10378.2537 6858.4433 72.5044 -67861.3581 -621.1517 0.0000 0.0000 22047.8665 -27212.4417 311.5695 -49260.3081 -27036.1741 311.2600 -328.8113 -295.2863 309429.2738 8.4476 7.6951 PRESSURE: 46781000 251.377 -39.0495 125.759 -39.0495 114.53 -190.065 125.759 -190.065 -468.228 GPRESSURE: 46781000 251.612 -40.909 47.075 195.159 320.994 35.671 123.499 -90.6123 -561.021 PRESSAVG: 46781000 -13.2493 -25.1556 46.3154 -25.1556 24.5352 -11.9287 46.3154 -11.9287 9.02196 GPRESSAVG: 46781000 -12.1025 -26.051 47.5719 -25.8885 25.1099 -14.0747 45.4627 -9.63687 9.64298 TIMING: 46781000 CPU: 50307.5, 0.00891493/step Wall: 50307.5, 0.00891494/step, 7.97144 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46781000 1825.7900 10417.8153 6867.8096 86.0053 -67840.6623 -600.8426 0.0000 0.0000 22066.4191 -27177.6655 311.8317 -49244.0846 -27008.4078 310.3249 -34.1073 3.8617 309941.8888 6.7693 7.5501 LDB: ============= START OF LOAD BALANCING ============== 50312.1 LDB: ============== END OF LOAD BALANCING =============== 50312.1 LDB: =============== DONE WITH MIGRATION ================ 50312.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50312.4 LDB: Largest compute 2537 load 0.038404 is 12.8% of average load 0.300880 LDB: Average compute 0.011362 is 3.8% of average load 0.300880 LDB: TIME 50312.4 LOAD: AVG 0.30088 MAX 0.323066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50312.4 LOAD: AVG 0.30088 MAX 0.323066 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50312.4 LOAD: AVG 0.30088 MAX 0.318233 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50312.4 LDB: =============== DONE WITH MIGRATION ================ 50312.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46781500 222.863 -80.9801 -446.874 -80.9801 287.883 -59.7308 -446.874 -59.7308 -212.636 GPRESSURE: 46781500 250.024 -10.5283 -407.959 152.77 267.596 78.6504 -405.821 -32.6548 -157.749 PRESSAVG: 46781500 -58.9896 -47.8807 0.731534 -47.8807 5.39727 -32.6222 0.731534 -32.6222 16.3105 GPRESSAVG: 46781500 -59.6007 -48.2721 2.63165 -46.4001 6.76402 -31.1185 -0.644714 -30.9098 15.7013 TIMING: 46781500 CPU: 50311.9, 0.00888058/step Wall: 50311.9, 0.00888058/step, 7.93949 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46781500 1836.1002 10372.9816 6843.6863 84.7450 -67747.1768 -601.1849 0.0000 0.0000 21907.3412 -27303.5075 309.5837 -49210.8486 -27132.2939 309.8918 99.3698 119.9568 312147.5284 -12.4273 -12.3785 PRESSURE: 46782000 113.094 -34.4366 286.025 -34.4366 63.9822 -215.172 286.025 -215.172 208.518 GPRESSURE: 46782000 132.409 -104.621 235.882 97.5435 -25.8789 -332.916 1.40922 -108.509 261.638 PRESSAVG: 46782000 -25.9089 -2.34346 37.981 -2.34346 43.5152 16.3958 37.981 16.3958 9.46328 GPRESSAVG: 46782000 -25.1634 -2.65042 34.8823 -2.953 43.8093 14.5997 37.7494 15.2942 10.037 TIMING: 46782000 CPU: 50316.4, 0.00896576/step Wall: 50316.4, 0.00896576/step, 8.01439 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46782000 1858.9382 10410.1853 6869.1138 90.7602 -67412.4791 -936.3125 0.0000 0.0000 21906.3235 -27213.4705 309.5693 -49119.7941 -27039.4040 310.4553 128.5315 122.7227 309406.6637 9.0232 9.5610 PRESSURE: 46782500 151.106 237.741 -187.079 237.741 128.147 40.515 -187.079 40.515 -165.39 GPRESSURE: 46782500 156.93 302.396 -87.4555 126.379 167.604 -40.6144 -223.609 107.182 -183.551 PRESSAVG: 46782500 2.15953 -9.71799 15.3139 -9.71799 21.1481 3.95713 15.3139 3.95713 25.3906 GPRESSAVG: 46782500 0.591017 -9.54742 14.7678 -11.3775 21.549 4.74629 17.14 4.03207 24.0102 TIMING: 46782500 CPU: 50320.9, 0.00895147/step Wall: 50320.9, 0.00895147/step, 8.00038 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46782500 1885.1930 10299.6184 6843.4647 91.4705 -67881.3944 -591.0204 0.0000 0.0000 22232.1077 -27120.5605 314.1731 -49352.6682 -26943.7208 310.8255 37.9544 46.9943 310204.0493 16.2327 15.3834 LDB: ============= START OF LOAD BALANCING ============== 50326.4 LDB: ============== END OF LOAD BALANCING =============== 50326.4 LDB: =============== DONE WITH MIGRATION ================ 50326.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50326.8 LDB: Largest compute 2534 load 0.038027 is 12.7% of average load 0.300424 LDB: Average compute 0.011358 is 3.8% of average load 0.300424 LDB: TIME 50326.8 LOAD: AVG 0.300424 MAX 0.32047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50326.8 LOAD: AVG 0.300424 MAX 0.32047 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50326.8 LOAD: AVG 0.300424 MAX 0.317953 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50326.8 LDB: =============== DONE WITH MIGRATION ================ 50326.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46783000 32.4009 218.643 244.156 218.643 -679.592 -497.286 244.156 -497.286 38.9395 GPRESSURE: 46783000 182.58 40.8055 179.549 157.699 -644.384 -430.489 262.956 -301.843 -172.193 PRESSAVG: 46783000 -26.2631 1.61364 -10.3471 1.61364 38.5184 22.3086 -10.3471 22.3086 5.67249 GPRESSAVG: 46783000 -26.8601 -2.91003 -9.12109 4.16911 37.2739 19.6307 -9.2311 22.3407 5.963 TIMING: 46783000 CPU: 50325.4, 0.00899198/step Wall: 50325.4, 0.00899198/step, 8.03534 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46783000 1876.5060 10360.7370 6807.1317 101.6966 -67219.5120 -867.7044 0.0000 0.0000 22007.8019 -26933.3433 311.0034 -48941.1452 -26756.1482 311.7138 -202.7504 -211.3323 310534.8240 5.9760 5.4589 PRESSURE: 46783500 160.105 180.436 -326.373 180.436 283.434 -529.11 -326.373 -529.11 860.834 GPRESSURE: 46783500 233.118 292.445 -163.166 52.1342 329.128 -501.311 -405.295 -501.888 780.154 PRESSAVG: 46783500 46.7358 38.2912 -7.78497 38.2912 -10.6704 -54.246 -7.78497 -54.246 -18.2388 GPRESSAVG: 46783500 46.1036 38.3266 -7.53102 37.6737 -11.0438 -52.4872 -9.23061 -55.001 -19.9617 TIMING: 46783500 CPU: 50329.9, 0.00894434/step Wall: 50329.9, 0.00894434/step, 7.99152 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46783500 1848.7788 10257.4325 6866.8408 77.2819 -67630.2015 -595.7200 0.0000 0.0000 22187.5443 -26988.0431 313.5434 -49175.5874 -26809.2953 312.3121 434.7912 447.4667 309895.0015 5.9422 5.0327 PRESSURE: 46784000 116.086 -82.3967 -97.2843 -82.3967 583.414 60.2454 -97.2843 60.2454 342.297 GPRESSURE: 46784000 94.7613 -69.7435 8.96009 65.7323 506.961 -33.7697 -81.0473 3.21597 515.72 PRESSAVG: 46784000 -7.4338 40.927 42.6577 40.927 29.3251 -27.54 42.6577 -27.54 -11.2021 GPRESSAVG: 46784000 -7.25057 38.2014 42.7366 43.7925 29.8911 -26.7555 41.1273 -28.0344 -10.3544 TIMING: 46784000 CPU: 50334.4, 0.00902237/step Wall: 50334.4, 0.00902237/step, 8.05998 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46784000 1882.9791 10360.7600 6867.0648 84.9632 -67522.0790 -748.3183 0.0000 0.0000 22048.3958 -27026.2344 311.5770 -49074.6302 -26856.2442 311.8624 347.2656 372.4807 310400.4802 3.5631 4.0954 PRESSURE: 46784500 -531.193 261.268 293.118 261.268 51.2859 366.327 293.118 366.327 -81.7853 GPRESSURE: 46784500 -370.186 381.823 366.062 125.179 5.32073 448.792 270.749 88.2522 -76.7676 PRESSAVG: 46784500 -21.1817 71.5526 15.0813 71.5526 9.23518 -1.98428 15.0813 -1.98428 2.97244 GPRESSAVG: 46784500 -21.1898 72.2487 14.9038 69.8115 9.51473 -1.75454 15.6875 0.126049 3.66557 TIMING: 46784500 CPU: 50338.8, 0.00893822/step Wall: 50338.8, 0.00893822/step, 7.98357 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46784500 1889.7104 10401.0491 6884.7251 77.4117 -67580.3977 -615.1827 0.0000 0.0000 21871.6302 -27071.0538 309.0790 -48942.6840 -26908.3556 311.0952 -187.2308 -147.2110 311678.9680 -2.9914 -2.6698 LDB: ============= START OF LOAD BALANCING ============== 50340.8 LDB: ============== END OF LOAD BALANCING =============== 50340.8 LDB: =============== DONE WITH MIGRATION ================ 50340.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50341.1 LDB: Largest compute 96 load 0.038587 is 12.8% of average load 0.300502 LDB: Average compute 0.011311 is 3.8% of average load 0.300502 LDB: TIME 50341.1 LOAD: AVG 0.300502 MAX 0.333541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50341.2 LOAD: AVG 0.300502 MAX 0.333541 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50341.2 LOAD: AVG 0.300502 MAX 0.31801 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50341.2 LDB: =============== DONE WITH MIGRATION ================ 50341.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46785000 WRITING COORDINATES TO RESTART FILE AT STEP 46785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46785000 275.111 -603.437 279.221 -603.437 -62.8561 11.0756 279.221 11.0756 -535.377 GPRESSURE: 46785000 274.672 -359.255 333.846 -276.139 -196.277 -147.391 208.452 128.372 -349.854 PRESSAVG: 46785000 -10.5648 29.7814 -14.9163 29.7814 29.6893 -8.91074 -14.9163 -8.91074 14.9535 GPRESSAVG: 46785000 -12.2069 30.6309 -16.7503 30.1715 29.3898 -11.5447 -11.969 -9.67128 14.6023 TIMING: 46785000 CPU: 50343.3, 0.00899956/step Wall: 50343.3, 0.00899956/step, 8.03711 hours remaining, 3762.992188 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: 46785000 1871.4058 10427.5097 6877.2055 77.0542 -67445.7653 -742.3350 0.0000 0.0000 21678.6340 -27256.2912 306.3517 -48934.9251 -27088.6953 310.3184 -107.7074 -90.4863 310712.3456 11.3593 10.5951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46785000 PRESSURE: 46785500 -382.048 -254.395 -169.83 -254.395 -486.709 135.533 -169.83 135.533 83.9421 GPRESSURE: 46785500 -368.496 -227.108 -190.692 -187.79 -385.608 -73.494 -274.221 146.063 12.8031 PRESSAVG: 46785500 -80.532 19.3743 -7.3606 19.3743 82.0794 -64.6844 -7.36059 -64.6844 -22.7081 GPRESSAVG: 46785500 -79.0946 19.1897 -5.36243 21.4517 81.9348 -63.7897 -7.29872 -64.1264 -23.5742 TIMING: 46785500 CPU: 50347.9, 0.00904494/step Wall: 50347.9, 0.00904494/step, 8.07638 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46785500 1934.6816 10398.9704 6817.4374 87.1804 -67734.8695 -680.2463 0.0000 0.0000 21901.3173 -27275.5286 309.4986 -49176.8459 -27101.7916 310.5624 -261.6048 -247.1002 310492.4076 -7.0536 -6.9113 PRESSURE: 46786000 -351.463 231.041 -198.654 231.041 -219.738 -97.4734 -198.654 -97.4734 72.385 GPRESSURE: 46786000 -407.927 384.845 -327.364 122.194 -7.55071 -45.5923 -145.654 26.4299 -32.4508 PRESSAVG: 46786000 -145.482 31.5835 -42.7501 31.5835 56.7314 -62.9602 -42.7501 -62.9602 -1.19692 GPRESSAVG: 46786000 -145.338 30.4365 -44.0502 32.4468 56.4807 -60.3913 -41.7323 -62.2992 -0.575329 TIMING: 46786000 CPU: 50352.3, 0.00896239/step Wall: 50352.3, 0.00896239/step, 8.00143 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46786000 1863.3056 10356.5682 6945.7343 83.8662 -67523.5289 -688.5182 0.0000 0.0000 21982.5318 -26980.0410 310.6463 -48962.5728 -26811.1379 310.3495 -166.2718 -149.3095 310795.4138 -29.9826 -29.8107 LDB: ============= START OF LOAD BALANCING ============== 50355.2 LDB: ============== END OF LOAD BALANCING =============== 50355.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50355.2 LDB: ============= START OF LOAD BALANCING ============== 50355.5 LDB: Largest compute 280 load 0.038780 is 12.9% of average load 0.301009 LDB: Average compute 0.011341 is 3.8% of average load 0.301009 LDB: TIME 50355.5 LOAD: AVG 0.301009 MAX 0.323884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50355.5 LOAD: AVG 0.301009 MAX 0.323884 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50355.5 LOAD: AVG 0.301009 MAX 0.319018 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50355.5 LDB: =============== DONE WITH MIGRATION ================ 50355.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46786500 -397.642 -20.1681 41.2758 -20.1681 296.087 186.273 41.2758 186.273 -293.44 GPRESSURE: 46786500 -240.042 -131.115 140.667 61.328 207.607 212.304 -128.806 85.0954 -258.504 PRESSAVG: 46786500 -59.8842 -5.99918 -151.474 -5.99918 90.1053 20.5021 -151.474 20.5021 0.628034 GPRESSAVG: 46786500 -60.2564 -7.09088 -150.194 -7.33623 91.9398 21.2311 -150.59 22.4723 0.720395 TIMING: 46786500 CPU: 50356.8, 0.00894977/step Wall: 50356.8, 0.00894977/step, 7.98891 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46786500 1874.9440 10317.8649 6852.7401 85.8099 -67784.6827 -502.8731 0.0000 0.0000 21875.4327 -27280.7642 309.1328 -49156.1969 -27108.4821 310.9754 -131.6650 -96.9797 310856.8891 10.2830 10.8013 PRESSURE: 46787000 -37.8529 463.726 -334.641 463.726 -266.081 259.505 -334.641 259.505 -166.589 GPRESSURE: 46787000 -155.642 383.888 -310.032 630.124 -140.423 141.83 -131.834 289.031 -161.238 PRESSAVG: 46787000 55.0974 43.7968 -99.4967 43.7968 -24.8227 38.8899 -99.4967 38.8899 -9.31337 GPRESSAVG: 46787000 52.9465 44.9322 -99.235 41.7046 -24.8911 39.2213 -98.389 38.9449 -8.86204 TIMING: 46787000 CPU: 50361.3, 0.0089371/step Wall: 50361.3, 0.0089371/step, 7.97636 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46787000 1894.1575 10317.5978 6877.6989 72.7175 -67789.6149 -733.3542 0.0000 0.0000 22126.6273 -27234.1701 312.6825 -49360.7974 -27054.6686 309.7310 -156.8412 -152.4346 310729.8634 6.9871 6.3978 PRESSURE: 46787500 221.992 -110.053 -196.583 -110.053 123.048 304.646 -196.583 304.646 -33.9346 GPRESSURE: 46787500 316 -268.373 64.3343 -196.669 15.6333 318.751 19.1309 268.06 7.12774 PRESSAVG: 46787500 24.558 -6.16186 -54.7096 -6.16186 -13.8609 50.087 -54.7096 50.087 -37.6992 GPRESSAVG: 46787500 23.547 -5.34724 -56.3243 -6.02945 -12.8061 51.6756 -51.9269 51.6802 -38.1188 TIMING: 46787500 CPU: 50365.8, 0.00898554/step Wall: 50365.8, 0.00898554/step, 8.01834 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46787500 1885.1510 10301.8040 6843.6687 78.8766 -67714.5433 -559.9288 0.0000 0.0000 21840.5498 -27324.4221 308.6398 -49164.9719 -27143.2725 309.4621 103.7019 112.9202 312285.6596 -9.0007 -9.1259 LDB: ============= START OF LOAD BALANCING ============== 50369.5 LDB: ============== END OF LOAD BALANCING =============== 50369.5 LDB: =============== DONE WITH MIGRATION ================ 50369.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50369.8 LDB: Largest compute 113 load 0.037181 is 12.4% of average load 0.299039 LDB: Average compute 0.011299 is 3.8% of average load 0.299039 LDB: TIME 50369.9 LOAD: AVG 0.299039 MAX 0.320247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50369.9 LOAD: AVG 0.299039 MAX 0.320247 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50369.9 LOAD: AVG 0.299039 MAX 0.316021 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50369.9 LDB: =============== DONE WITH MIGRATION ================ 50369.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46788000 -200.748 -673.042 43.5664 -673.042 -33.1438 252.487 43.5664 252.487 645.036 GPRESSURE: 46788000 -87.5945 -605.68 54.4429 -384.017 -16.6976 297.946 -92.0279 137.525 556.073 PRESSAVG: 46788000 -20.1994 -36.837 4.19238 -36.837 21.4414 19.2068 4.19238 19.2068 -6.75215 GPRESSAVG: 46788000 -20.8241 -38.2426 2.44502 -36.454 19.9871 17.4244 2.97313 18.9109 -5.29533 TIMING: 46788000 CPU: 50370.2, 0.00892007/step Wall: 50370.2, 0.00892008/step, 7.95869 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46788000 1874.1780 10301.5109 6914.7830 76.9042 -67800.9341 -535.5545 0.0000 0.0000 21733.7464 -27435.3660 307.1305 -49169.1124 -27263.9175 308.5878 137.0480 150.5937 312138.2360 -1.8367 -2.0441 PRESSURE: 46788500 -128.975 -29.4515 -140.479 -29.4515 582.785 -102.923 -140.479 -102.923 187.667 GPRESSURE: 46788500 6.71593 115.995 -76.6852 20.0269 586.291 -168.924 -220.673 -3.83209 199.247 PRESSAVG: 46788500 -50.3406 37.1114 -24.62 37.1114 3.02059 56.7034 -24.62 56.7034 -7.46301 GPRESSAVG: 46788500 -51.1356 39.5064 -22.0472 35.759 2.50934 56.0679 -26.1657 56.5353 -7.14656 TIMING: 46788500 CPU: 50374.7, 0.00893224/step Wall: 50374.7, 0.00893224/step, 7.9683 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46788500 1840.6529 10430.7757 6880.2993 86.0687 -67788.2383 -677.2320 0.0000 0.0000 22095.0631 -27132.6106 312.2365 -49227.6737 -26953.8016 309.6270 213.8258 264.0847 312242.5020 -18.2610 -18.5910 PRESSURE: 46789000 -175.786 -31.1582 119.309 -31.1582 -134.03 163.124 119.309 163.124 -98.6484 GPRESSURE: 46789000 -108.273 99.0455 176.956 -134.463 -279.997 73.8717 68.3794 106.966 -30.8757 PRESSAVG: 46789000 -34.2332 -75.3313 39.9245 -75.3313 28.8479 -5.31586 39.9245 -5.31586 -9.63062 GPRESSAVG: 46789000 -33.2696 -75.101 38.8709 -74.6899 29.568 -5.85078 40.3452 -5.97815 -8.94753 TIMING: 46789000 CPU: 50379.2, 0.00892798/step Wall: 50379.2, 0.00892798/step, 7.96326 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46789000 1902.7166 10340.4034 6816.7756 91.8280 -67718.5994 -589.8774 0.0000 0.0000 22055.3003 -27101.4530 311.6746 -49156.7533 -26929.4720 310.9736 -136.1548 -139.7153 312742.6983 -5.0053 -4.2164 LDB: ============= START OF LOAD BALANCING ============== 50383.8 LDB: ============== END OF LOAD BALANCING =============== 50383.8 LDB: =============== DONE WITH MIGRATION ================ 50383.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50384.2 LDB: Largest compute 2534 load 0.038177 is 12.7% of average load 0.299672 LDB: Average compute 0.011293 is 3.8% of average load 0.299672 LDB: TIME 50384.2 LOAD: AVG 0.299672 MAX 0.324135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50384.2 LOAD: AVG 0.299672 MAX 0.324135 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50384.2 LOAD: AVG 0.299672 MAX 0.317258 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50384.2 LDB: =============== DONE WITH MIGRATION ================ 50384.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46789500 -19.9273 672.42 -5.11626 672.42 -713.954 35.4526 -5.11626 35.4526 -123.209 GPRESSURE: 46789500 -38.3908 571.265 -12.7384 529.545 -574.246 134.721 24.0407 -106.731 -215.022 PRESSAVG: 46789500 12.6058 13.8627 16.8087 13.8627 -46.3419 44.7764 16.8087 44.7764 -26.1894 GPRESSAVG: 46789500 12.4196 14.8414 17.3208 13.3827 -45.3819 46.5829 14.7142 45.482 -27.0757 TIMING: 46789500 CPU: 50383.6, 0.00896686/step Wall: 50383.6, 0.00896686/step, 7.9967 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46789500 1856.5136 10392.0107 6888.0740 84.4251 -67567.4713 -669.5301 0.0000 0.0000 22089.0733 -26926.9046 312.1518 -49015.9779 -26751.9291 311.7341 -285.6968 -275.8862 313047.6493 -19.9752 -20.0127 WRITING COORDINATES TO DCD FILE AT STEP 46790000 WRITING COORDINATES TO RESTART FILE AT STEP 46790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46790000 329.368 19.8553 170.804 19.8553 175.498 425.232 170.804 425.232 -74.6889 GPRESSURE: 46790000 314.612 25.666 324.972 137.42 173.435 268.027 127.495 464.524 16.8586 PRESSAVG: 46790000 -62.8077 67.076 9.23454 67.076 19.9986 30.9656 9.23454 30.9656 12.9734 GPRESSAVG: 46790000 -64.1942 65.7217 9.29809 66.8792 20.5894 29.4318 9.31863 33.5627 13.8742 TIMING: 46790000 CPU: 50388.1, 0.00889951/step Wall: 50388.1, 0.00889951/step, 7.9354 hours remaining, 3762.992188 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: 46790000 1833.9041 10330.0124 6799.5293 70.8725 -67877.3649 -322.7120 0.0000 0.0000 22214.7430 -26951.0157 313.9278 -49165.7587 -26779.2509 311.1295 143.3923 168.3018 311990.2118 -9.9452 -9.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46790000 PRESSURE: 46790500 -92.9007 29.5879 -162.956 29.5879 -488.325 98.9355 -162.956 98.9355 -582.979 GPRESSURE: 46790500 -68.4683 28.5927 -164.709 20.7584 -417.523 68.9354 -122.721 -63.1672 -652.366 PRESSAVG: 46790500 -54.0473 -0.739506 12.1532 -0.739506 12.2142 33.7134 12.1532 33.7134 24.3767 GPRESSAVG: 46790500 -54.4295 -0.127742 10.837 -1.61897 13.8052 33.5936 14.4147 33.3925 26.1735 TIMING: 46790500 CPU: 50392.6, 0.00890886/step Wall: 50392.6, 0.00890886/step, 7.9425 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46790500 1905.0240 10399.2811 6820.1321 84.9300 -67518.6972 -732.2917 0.0000 0.0000 21943.0318 -27098.5899 310.0881 -49041.6217 -26926.7874 310.8450 -388.0684 -379.4524 312991.7061 -5.8188 -4.8169 LDB: ============= START OF LOAD BALANCING ============== 50398.1 LDB: ============== END OF LOAD BALANCING =============== 50398.1 LDB: =============== DONE WITH MIGRATION ================ 50398.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50398.5 LDB: Largest compute 2457 load 0.036811 is 12.3% of average load 0.299175 LDB: Average compute 0.011324 is 3.8% of average load 0.299175 LDB: TIME 50398.5 LOAD: AVG 0.299175 MAX 0.323892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50398.5 LOAD: AVG 0.299175 MAX 0.323892 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50398.5 LOAD: AVG 0.299175 MAX 0.317112 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50398.5 LDB: =============== DONE WITH MIGRATION ================ 50398.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46791000 -59.3374 -46.1234 361.044 -46.1234 165.943 -66.1795 361.044 -66.1795 629.175 GPRESSURE: 46791000 -83.2296 43.7708 515.537 -68.7482 212.644 166.013 463.422 67.7915 702.587 PRESSAVG: 46791000 -5.28898 55.1805 -12.8379 55.1805 36.576 71.9164 -12.8379 71.9164 -42.057 GPRESSAVG: 46791000 -4.18331 55.2776 -14.5115 56.1733 37.0599 70.3442 -11.4884 72.2841 -43.011 TIMING: 46791000 CPU: 50397.1, 0.00900663/step Wall: 50397.1, 0.00900663/step, 8.02841 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46791000 1861.9511 10376.0832 6878.3918 83.9002 -67492.3122 -500.8607 0.0000 0.0000 21839.9219 -26952.9247 308.6310 -48792.8466 -26784.7316 310.4499 245.2604 277.3338 310439.3713 -3.5900 -3.3781 PRESSURE: 46791500 -194.357 276.627 42.0406 276.627 155.672 432.147 42.0406 432.147 -121.666 GPRESSURE: 46791500 -165.977 106.293 -9.4336 135.124 202.659 436.912 -9.52774 407.445 -151.428 PRESSAVG: 46791500 -26.4139 -17.6847 -16.7645 -17.6847 -17.8992 66.6597 -16.7645 66.6597 -25.3731 GPRESSAVG: 46791500 -23.4557 -16.0744 -14.9341 -16.8812 -18.6272 66.4633 -16.2964 66.4773 -23.9957 TIMING: 46791500 CPU: 50401.5, 0.00886533/step Wall: 50401.5, 0.00886533/step, 7.90123 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46791500 1873.0407 10333.0163 6932.3366 79.4190 -67534.9369 -668.2868 0.0000 0.0000 22020.9095 -26964.5017 311.1886 -48985.4112 -26792.4391 310.5271 -53.4502 -38.2488 312149.6206 -23.2287 -22.0262 PRESSURE: 46792000 -198.426 56.93 337.245 56.93 373.772 -20.3089 337.245 -20.3089 203.393 GPRESSURE: 46792000 15.2887 -52.6812 265.742 57.5182 311.276 -132.77 365.666 73.3005 129.045 PRESSAVG: 46792000 -28.1822 39.6188 34.5189 39.6188 29.6653 31.9098 34.5189 31.9098 -9.46945 GPRESSAVG: 46792000 -27.7786 39.7806 36.3956 38.649 27.7174 32.1616 33.357 30.2366 -9.83999 TIMING: 46792000 CPU: 50406, 0.00894655/step Wall: 50406, 0.00894655/step, 7.97237 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46792000 1859.2351 10346.5702 6852.8443 85.1027 -67526.4231 -614.1688 0.0000 0.0000 21848.6148 -27148.2249 308.7538 -48996.8397 -26973.4031 310.5550 126.2464 151.8700 312011.1881 -2.6621 -3.3004 PRESSURE: 46792500 -400.618 -237.728 -12.011 -237.728 -238.15 285.446 -12.011 285.446 11.9661 GPRESSURE: 46792500 -224.204 -160.161 -162.059 -183.611 -183.439 302.442 -19.7852 268.243 -117.488 PRESSAVG: 46792500 24.7286 31.2925 37.1775 31.2925 -11.487 -18.6959 37.1775 -18.6959 -15.677 GPRESSAVG: 46792500 25.2146 31.6343 38.8688 32.2068 -12.7811 -18.8658 37.8273 -19.3808 -15.1426 TIMING: 46792500 CPU: 50410.4, 0.00897795/step Wall: 50410.4, 0.00897795/step, 7.9991 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46792500 1913.1321 10303.9692 6882.7001 82.7656 -67619.9822 -685.6694 0.0000 0.0000 21950.9847 -27172.0998 310.2004 -49123.0846 -27000.2513 310.0822 -208.9339 -175.0436 311541.3915 -0.8118 -0.9030 LDB: ============= START OF LOAD BALANCING ============== 50412.4 LDB: ============== END OF LOAD BALANCING =============== 50412.4 LDB: =============== DONE WITH MIGRATION ================ 50412.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50412.8 LDB: Largest compute 2550 load 0.037496 is 12.4% of average load 0.301803 LDB: Average compute 0.011364 is 3.8% of average load 0.301803 LDB: TIME 50412.8 LOAD: AVG 0.301803 MAX 0.332233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50412.8 LOAD: AVG 0.301803 MAX 0.332233 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50412.8 LOAD: AVG 0.301803 MAX 0.319691 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50412.8 LDB: =============== DONE WITH MIGRATION ================ 50412.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46793000 537.415 -217.416 -33.3363 -217.416 47.091 10.6658 -33.3363 10.6658 377.1 GPRESSURE: 46793000 493.881 -189.042 -81.5626 -188.988 -29.711 -44.5989 68.7628 64.0123 505.667 PRESSAVG: 46793000 28.6263 4.32285 20.0578 4.32285 -10.2418 -4.30501 20.0578 -4.30501 -16.8308 GPRESSAVG: 46793000 29.1352 3.1517 19.7879 3.5307 -8.15227 -5.96955 22.5934 -3.45591 -15.5588 TIMING: 46793000 CPU: 50415, 0.00901396/step Wall: 50415, 0.00901396/step, 8.02994 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46793000 1894.8314 10262.1193 6865.1415 73.6454 -67802.8845 -527.0528 0.0000 0.0000 21960.2352 -27273.9645 310.3312 -49234.1997 -27090.4762 309.0361 320.5355 323.2792 310321.7772 0.5179 1.8080 PRESSURE: 46793500 -318.966 -116.509 -157.44 -116.509 331.418 99.137 -157.44 99.137 -203.743 GPRESSURE: 46793500 -181.085 108.173 103.775 -71.7602 235.593 60.0921 -27.8396 -56.176 -209.515 PRESSAVG: 46793500 74.8658 38.0362 -20.3853 38.0362 8.18573 -33.2488 -20.3853 -33.2488 2.74065 GPRESSAVG: 46793500 74.8725 38.9933 -21.9219 38.7351 8.19581 -34.5068 -21.1357 -34.1337 2.0659 TIMING: 46793500 CPU: 50419.4, 0.00898498/step Wall: 50419.4, 0.00898498/step, 8.00287 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46793500 1915.2523 10286.5560 6845.0634 76.7716 -67579.6974 -654.1552 0.0000 0.0000 21854.2059 -27256.0035 308.8328 -49110.2095 -27079.6333 310.2431 -63.7637 -51.6693 310614.5796 28.5974 28.3781 PRESSURE: 46794000 474.656 285.74 160.53 285.74 152.391 -78.3482 160.53 -78.3482 7.58822 GPRESSURE: 46794000 408.927 388.106 3.27566 139.904 87.1116 -116.748 120.716 -179.627 143.182 PRESSAVG: 46794000 40.2631 9.14725 -5.39629 9.14725 4.18648 56.0724 -5.39629 56.0724 7.21059 GPRESSAVG: 46794000 37.6133 8.04042 -5.88404 11.148 5.1186 55.9128 -2.67113 55.2483 8.52889 TIMING: 46794000 CPU: 50423.9, 0.00894128/step Wall: 50423.9, 0.00894128/step, 7.9627 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46794000 1960.4166 10386.9707 6819.8359 74.1821 -67472.7400 -750.8854 0.0000 0.0000 22049.1269 -26933.0932 311.5873 -48982.2201 -26763.7696 310.6578 211.5449 213.0735 310551.7450 17.2201 17.0869 LDB: ============= START OF LOAD BALANCING ============== 50426.8 LDB: ============== END OF LOAD BALANCING =============== 50426.8 LDB: =============== DONE WITH MIGRATION ================ 50426.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50427.1 LDB: Largest compute 2530 load 0.037707 is 12.5% of average load 0.301309 LDB: Average compute 0.011367 is 3.8% of average load 0.301309 LDB: TIME 50427.1 LOAD: AVG 0.301309 MAX 0.324677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50427.1 LOAD: AVG 0.301309 MAX 0.324677 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50427.1 LOAD: AVG 0.301309 MAX 0.319039 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50427.1 LDB: =============== DONE WITH MIGRATION ================ 50427.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46794500 -13.5655 88.3166 -420.547 88.3166 -437.873 -135.522 -420.547 -135.522 -454.578 GPRESSURE: 46794500 1.01457 -26.015 -293.984 -174.207 -413.073 -304.1 -337.043 0.624045 -465.879 PRESSAVG: 46794500 52.8674 -43.4404 63.7074 -43.4404 -0.5434 1.36261 63.7074 1.36261 -33.5011 GPRESSAVG: 46794500 50.0562 -44.3822 66.8489 -42.2806 -0.0959777 1.58658 64.6925 1.40543 -33.5335 TIMING: 46794500 CPU: 50428.4, 0.00896158/step Wall: 50428.4, 0.00896159/step, 7.97955 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46794500 1873.4974 10390.7442 6841.4532 90.7845 -67878.0080 -499.4850 0.0000 0.0000 21934.2449 -27246.7688 309.9639 -49181.0137 -27069.3916 311.0223 -302.0056 -292.6460 310868.6504 6.2743 5.4756 WRITING COORDINATES TO DCD FILE AT STEP 46795000 WRITING COORDINATES TO RESTART FILE AT STEP 46795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46795000 616.366 232.685 63.0561 232.685 98.9821 152.855 63.0561 152.855 116.107 GPRESSURE: 46795000 727.804 459.73 128.492 2.7106 253.456 47.232 174.804 88.0436 -100.034 PRESSAVG: 46795000 -60.6859 21.357 42.5745 21.357 5.77417 18.4524 42.5745 18.4524 18.5583 GPRESSAVG: 46795000 -62.562 21.6335 44.61 23.2467 6.11279 18.7636 41.8964 18.4092 16.9172 TIMING: 46795000 CPU: 50432.9, 0.00892893/step Wall: 50432.9, 0.00892893/step, 7.94923 hours remaining, 3762.992188 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: 46795000 1874.6234 10434.1478 6853.1137 86.2167 -67758.1527 -568.4171 0.0000 0.0000 21814.6651 -27263.8030 308.2740 -49078.4681 -27098.7106 310.3570 277.1517 293.7423 311082.7867 -12.1178 -13.1774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46795000 PRESSURE: 46795500 46.0615 -225.167 -106.9 -225.167 454.244 34.147 -106.9 34.147 -87.0685 GPRESSURE: 46795500 25.7935 -260.242 -26.1724 -253.764 469.057 5.14686 -56.3696 -0.808522 -33.2789 PRESSAVG: 46795500 55.6256 -44.5602 31.0087 -44.5602 10.3262 21.9431 31.0087 21.9431 -8.78281 GPRESSAVG: 46795500 56.7509 -44.9624 28.039 -41.6475 8.74603 23.1693 32.0151 22.8258 -8.24401 TIMING: 46795500 CPU: 50437.4, 0.00904127/step Wall: 50437.4, 0.00904126/step, 8.04798 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46795500 1864.3308 10378.5875 6867.2922 84.3979 -67609.8694 -593.1033 0.0000 0.0000 21943.0083 -27065.3561 310.0877 -49008.3644 -26897.4137 310.0592 137.7456 153.8574 311825.0939 19.0563 19.0843 LDB: ============= START OF LOAD BALANCING ============== 50441.1 LDB: ============== END OF LOAD BALANCING =============== 50441.1 LDB: =============== DONE WITH MIGRATION ================ 50441.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50441.5 LDB: Largest compute 280 load 0.039064 is 13.0% of average load 0.299957 LDB: Average compute 0.011365 is 3.8% of average load 0.299957 LDB: TIME 50441.5 LOAD: AVG 0.299957 MAX 0.333969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50441.5 LOAD: AVG 0.299957 MAX 0.333969 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50441.5 LOAD: AVG 0.299957 MAX 0.317336 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50441.5 LDB: =============== DONE WITH MIGRATION ================ 50441.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46796000 223.296 -273.17 232.702 -273.17 666.742 -213.733 232.702 -213.733 537.805 GPRESSURE: 46796000 172.377 -166.387 207.674 -266.182 585.013 -106.742 212.529 -368.137 695.756 PRESSAVG: 46796000 19.359 51.6732 37.8235 51.6732 6.51432 51.3005 37.8235 51.3005 -8.12899 GPRESSAVG: 46796000 17.5722 50.8215 38.9026 51.7107 4.58977 52.2196 39.0641 49.9511 -8.73181 TIMING: 46796000 CPU: 50441.9, 0.00901348/step Wall: 50441.9, 0.00901348/step, 8.022 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46796000 1889.4835 10359.2226 6838.3995 69.5058 -68091.5046 -378.5655 0.0000 0.0000 21990.7103 -27322.7484 310.7618 -49313.4587 -27152.2835 310.0066 475.9474 484.3822 311100.3486 5.9148 4.4767 PRESSURE: 46796500 -194.623 -59.1969 -90.3433 -59.1969 -36.756 -166.258 -90.3433 -166.258 130.369 GPRESSURE: 46796500 -171.08 -65.6009 -110.675 82.2598 -25.8848 -160.722 -280.688 -61.5253 92.9388 PRESSAVG: 46796500 -11.2029 -26.0415 -36.0451 -26.0415 -1.87192 14.6642 -36.0451 14.6642 6.75376 GPRESSAVG: 46796500 -11.7521 -25.1835 -36.2539 -27.6424 -0.766662 14.231 -36.6473 15.5615 5.71138 TIMING: 46796500 CPU: 50446.4, 0.00894513/step Wall: 50446.4, 0.00894513/step, 7.95992 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46796500 1921.0967 10446.9209 6830.0871 77.9028 -67739.1346 -631.3985 0.0000 0.0000 21806.8435 -27287.6820 308.1635 -49094.5255 -27115.9999 310.2416 -33.6701 -34.6753 310748.5123 -2.1070 -2.2691 PRESSURE: 46797000 1017.53 -123.243 -114.636 -123.243 -427.634 640.5 -114.636 640.5 223.642 GPRESSURE: 46797000 1000.25 19.2692 16.7079 -90.9679 -253.852 605.402 -167.627 634.667 182.971 PRESSAVG: 46797000 -93.0868 -11.8786 2.23227 -11.8786 41.3624 49.3046 2.23227 49.3046 19.7537 GPRESSAVG: 46797000 -90.872 -11.3798 3.29395 -12.5021 42.0278 47.71 1.44081 48.8854 20.6169 TIMING: 46797000 CPU: 50450.9, 0.00904466/step Wall: 50450.9, 0.00904466/step, 8.04724 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46797000 1858.8590 10219.4363 6857.9514 83.8212 -67765.9683 -517.4239 0.0000 0.0000 22007.2901 -27256.0343 310.9961 -49263.3244 -27077.8868 310.6642 271.1804 309.7901 311295.3327 -10.6569 -9.4091 LDB: ============= START OF LOAD BALANCING ============== 50455.5 LDB: ============== END OF LOAD BALANCING =============== 50455.5 LDB: =============== DONE WITH MIGRATION ================ 50455.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50455.9 LDB: Largest compute 108 load 0.038570 is 12.8% of average load 0.300963 LDB: Average compute 0.011342 is 3.8% of average load 0.300963 LDB: TIME 50455.9 LOAD: AVG 0.300963 MAX 0.329259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50455.9 LOAD: AVG 0.300963 MAX 0.329259 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50455.9 LOAD: AVG 0.300963 MAX 0.317764 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50455.9 LDB: =============== DONE WITH MIGRATION ================ 50455.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46797500 238.488 67.8981 -106.955 67.8981 122.523 -180.368 -106.955 -180.368 -221.86 GPRESSURE: 46797500 215.85 -93.7959 -85.6707 -105.054 23.1248 -282.298 -75.4763 -159.416 -49.6567 PRESSAVG: 46797500 31.6305 -56.0626 50.1971 -56.0626 -16.1773 50.0744 50.1971 50.0744 -17.782 GPRESSAVG: 46797500 29.3479 -57.7145 47.5741 -56.9367 -14.8774 50.5867 49.5931 49.615 -16.3667 TIMING: 46797500 CPU: 50455.4, 0.00902463/step Wall: 50455.4, 0.00902463/step, 8.02816 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46797500 1915.0785 10229.4090 6836.9238 83.8543 -67571.8957 -720.6227 0.0000 0.0000 21784.1985 -27443.0545 307.8435 -49227.2529 -27267.4917 310.6264 46.3835 63.1060 311379.4119 -0.7763 -0.6320 PRESSURE: 46798000 -284.035 -216.612 52.4038 -216.612 113.275 -181.961 52.4038 -181.961 139.371 GPRESSURE: 46798000 -197.328 -255.674 70.1752 -359.286 106.082 -119.496 -19.6655 -25.7914 133.142 PRESSAVG: 46798000 -19.654 53.1236 -17.5633 53.1236 -19.9267 24.3375 -17.5633 24.3375 3.45527 GPRESSAVG: 46798000 -19.6798 54.9696 -17.4823 55.1864 -19.7186 24.4894 -16.1411 23.9935 3.09924 TIMING: 46798000 CPU: 50459.9, 0.00893436/step Wall: 50459.9, 0.00893436/step, 7.94662 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46798000 1852.3931 10385.7144 6844.8826 85.6651 -67619.1209 -670.6407 0.0000 0.0000 21894.6458 -27226.4607 309.4043 -49121.1065 -27057.2845 309.6182 -10.4632 13.9654 311317.1244 -12.0418 -12.0997 PRESSURE: 46798500 -192.759 377.108 -61.8801 377.108 -232.231 -304.841 -61.8801 -304.841 409.884 GPRESSURE: 46798500 -106.821 251.179 -25.3509 168.27 -250.988 -338.348 -126.922 -310.587 432.078 PRESSAVG: 46798500 56.1158 55.4086 14.9755 55.4086 -69.8097 12.4297 14.9755 12.4297 -6.60094 GPRESSAVG: 46798500 56.8311 54.0374 15.0184 54.2379 -68.0958 12.3297 16.6076 14.2694 -8.01385 TIMING: 46798500 CPU: 50464.4, 0.00900284/step Wall: 50464.4, 0.00900284/step, 8.00628 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46798500 1846.7209 10343.9780 6864.4990 86.1935 -67625.0089 -586.5918 0.0000 0.0000 21922.6031 -27147.6062 309.7994 -49070.2093 -26972.8029 310.0332 -5.0353 24.7561 311608.2612 -6.7649 -6.4262 LDB: ============= START OF LOAD BALANCING ============== 50469.9 LDB: ============== END OF LOAD BALANCING =============== 50469.9 LDB: =============== DONE WITH MIGRATION ================ 50469.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50470.2 LDB: Largest compute 280 load 0.038242 is 12.7% of average load 0.301492 LDB: Average compute 0.011355 is 3.8% of average load 0.301492 LDB: TIME 50470.3 LOAD: AVG 0.301492 MAX 0.321842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50470.3 LOAD: AVG 0.301492 MAX 0.321842 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50470.3 LOAD: AVG 0.301492 MAX 0.319061 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50470.3 LDB: =============== DONE WITH MIGRATION ================ 50470.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46799000 -313.855 146.979 38.3323 146.979 95.7753 131.358 38.3323 131.358 708.088 GPRESSURE: 46799000 -297.382 -31.2509 -31.9283 317.373 175.135 -54.6533 -165.085 177.764 695.747 PRESSAVG: 46799000 61.1694 17.2428 19.2684 17.2428 -18.0083 39.5274 19.2684 39.5274 35.5942 GPRESSAVG: 46799000 60.5689 17.0809 19.5298 18.3478 -17.4448 41.2278 16.6292 36.0687 35.9201 TIMING: 46799000 CPU: 50468.9, 0.00897001/step Wall: 50468.9, 0.00897001/step, 7.97584 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46799000 1844.0177 10322.4160 6839.9463 80.4340 -67787.5006 -422.4070 0.0000 0.0000 21978.6487 -27144.4448 310.5914 -49123.0935 -26961.9545 310.9608 163.3359 191.1666 310827.1131 26.2518 26.3481 PRESSURE: 46799500 261.066 449.436 195.24 449.436 602.347 -161.259 195.24 -161.259 186.98 GPRESSURE: 46799500 241.453 550.412 153.019 315.237 732.514 20.0357 43.2363 -107.803 150.24 PRESSAVG: 46799500 16.4982 59.704 -15.2406 59.704 -47.1177 52.6143 -15.2406 52.6143 -13.3299 GPRESSAVG: 46799500 18.4726 57.6604 -15.5966 58.8188 -47.4631 52.2635 -16.2374 53.5526 -14.2175 TIMING: 46799500 CPU: 50473.3, 0.00889839/step Wall: 50473.3, 0.00889839/step, 7.91092 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46799500 1847.7534 10481.8580 6836.0172 97.8653 -67867.3746 -443.4009 0.0000 0.0000 22144.7764 -26902.5052 312.9390 -49047.2816 -26724.5154 310.9070 350.1309 374.7356 310695.2275 -14.6498 -14.4027 WRITING COORDINATES TO DCD FILE AT STEP 46800000 WRITING COORDINATES TO RESTART FILE AT STEP 46800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46800000 -199.308 207.309 -94.8686 207.309 -355.289 -276.716 -94.8686 -276.716 -202.151 GPRESSURE: 46800000 -215.674 305.432 -128.284 181.94 -355.325 -268.904 -91.4669 -159.652 -150.442 PRESSAVG: 46800000 46.1044 44.2612 -56.8346 44.2612 -42.8595 24.9651 -56.8346 24.9651 7.7851 GPRESSAVG: 46800000 45.839 46.7352 -56.4746 44.941 -44.8806 21.5746 -55.7624 24.374 7.73969 TIMING: 46800000 CPU: 50477.8, 0.00889999/step Wall: 50477.8, 0.00889999/step, 7.9111 hours remaining, 3762.992188 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: 46800000 1877.5671 10421.3468 6894.8649 98.2337 -67458.1038 -685.7129 0.0000 0.0000 21694.9828 -27156.8214 306.5828 -48851.8042 -26983.8539 311.5981 -252.2493 -240.4802 312572.6620 3.6767 2.8994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46800000 PRESSURE: 46800500 245.16 -250.314 -161.476 -250.314 441.733 -52.5497 -161.476 -52.5497 423.143 GPRESSURE: 46800500 421.591 -200.638 -156.435 -317.43 457.714 9.40542 -141.911 52.1548 373.259 PRESSAVG: 46800500 63.6166 41.0703 -3.81664 41.0703 -56.1024 -28.7733 -3.81664 -28.7733 -12.6973 GPRESSAVG: 46800500 63.6827 40.9777 -3.78189 40.9022 -54.2374 -30.2821 -6.53684 -29.0759 -12.9391 TIMING: 46800500 CPU: 50482.2, 0.00894223/step Wall: 50482.2, 0.00894223/step, 7.9474 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46800500 1863.8790 10273.4177 6869.2574 73.9168 -67341.2154 -743.4843 0.0000 0.0000 21862.1808 -27142.0479 308.9455 -49004.2287 -26979.2685 310.1892 370.0122 417.5213 311037.0438 -1.7277 -1.1646 LDB: ============= START OF LOAD BALANCING ============== 50484.2 LDB: ============== END OF LOAD BALANCING =============== 50484.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50484.2 LDB: ============= START OF LOAD BALANCING ============== 50484.5 LDB: Largest compute 2557 load 0.040881 is 13.6% of average load 0.300774 LDB: Average compute 0.011384 is 3.8% of average load 0.300774 LDB: TIME 50484.5 LOAD: AVG 0.300774 MAX 0.323065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50484.5 LOAD: AVG 0.300774 MAX 0.323065 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50484.5 LOAD: AVG 0.300774 MAX 0.317609 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50484.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50484.5 PRESSURE: 46801000 -1.84745 97.7191 613.848 97.7191 114.876 83.0849 613.848 83.0849 -111.098 GPRESSURE: 46801000 -2.08971 96.3529 571.782 190.484 90.6885 228.105 519.452 112.748 -17.7055 PRESSAVG: 46801000 -26.6441 16.9243 11.6982 16.9243 25.9855 3.27651 11.6982 3.27651 -8.34715 GPRESSAVG: 46801000 -27.4127 13.8148 14.4937 18.6918 27.2621 3.02491 10.6708 4.13137 -7.11783 TIMING: 46801000 CPU: 50486.7, 0.00895507/step Wall: 50486.7, 0.00895507/step, 7.95757 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46801000 1845.8106 10382.3836 6811.0650 90.2887 -67334.3838 -775.7023 0.0000 0.0000 21940.2586 -27040.2795 310.0489 -48980.5382 -26871.0388 310.4882 0.6435 23.6311 311573.8017 -3.0019 -2.4228 PRESSURE: 46801500 308.477 12.8257 -68.7174 12.8257 379.927 260.346 -68.7174 260.346 -439.35 GPRESSURE: 46801500 459.093 -239.842 62.2093 46.4962 453.56 181.643 -24.3663 363.236 -550.844 PRESSAVG: 46801500 68.8738 63.1233 -2.99882 63.1233 -3.79863 56.0179 -2.99882 56.0179 1.70151 GPRESSAVG: 46801500 71.6964 62.9565 -3.67417 63.2462 -3.17785 56.7544 -2.00482 57.5717 1.90654 TIMING: 46801500 CPU: 50491.2, 0.00890056/step Wall: 50491.2, 0.00890056/step, 7.9079 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46801500 1883.0790 10456.4825 6790.9114 86.6139 -67646.6911 -627.1618 0.0000 0.0000 22064.4048 -26992.3613 311.8032 -49056.7662 -26816.6014 310.7753 83.0181 120.6034 310942.9804 22.2589 23.4750 PRESSURE: 46802000 51.8187 131.565 -173.55 131.565 14.9965 -479.832 -173.55 -479.832 -294.185 GPRESSURE: 46802000 -5.53422 348.15 34.6959 121.322 198.974 -531.052 -83.7583 -458.792 -434.97 PRESSAVG: 46802000 27.149 24.9024 -23.2074 24.9024 40.8855 4.01362 -23.2074 4.01362 -21.8121 GPRESSAVG: 46802000 27.3259 24.7501 -23.0149 24.9288 40.5701 5.37355 -23.6236 4.44469 -21.4389 TIMING: 46802000 CPU: 50495.6, 0.00891962/step Wall: 50495.6, 0.00891962/step, 7.92359 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46802000 1893.6997 10585.8683 6825.0370 97.9952 -68079.9002 -393.1937 0.0000 0.0000 22063.7468 -27006.7468 311.7939 -49070.4936 -26833.5779 311.7603 -75.7899 -80.5102 311634.0610 15.4075 15.4857 LDB: ============= START OF LOAD BALANCING ============== 50498.4 LDB: ============== END OF LOAD BALANCING =============== 50498.4 LDB: =============== DONE WITH MIGRATION ================ 50498.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50498.8 LDB: Largest compute 100 load 0.035653 is 11.9% of average load 0.300005 LDB: Average compute 0.011348 is 3.8% of average load 0.300005 LDB: TIME 50498.8 LOAD: AVG 0.300005 MAX 0.320292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50498.8 LOAD: AVG 0.300005 MAX 0.320292 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50498.8 LOAD: AVG 0.300005 MAX 0.317919 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50498.8 LDB: =============== DONE WITH MIGRATION ================ 50498.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46802500 150.213 -141.931 110.117 -141.931 -750.24 394.089 110.117 394.089 -864.612 GPRESSURE: 46802500 132.38 -132.436 265.683 -299.117 -704.213 467.929 336.421 232.778 -791.226 PRESSAVG: 46802500 94.6223 -23.1939 -14.9711 -23.1939 -110.665 -68.6346 -14.9711 -68.6346 -15.421 GPRESSAVG: 46802500 94.374 -22.8316 -16.6816 -24.2215 -111.422 -68.5751 -14.9297 -69.9244 -15.8938 TIMING: 46802500 CPU: 50500.1, 0.00889553/step Wall: 50500.1, 0.00889553/step, 7.90096 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46802500 1915.2637 10436.5192 6791.5886 81.4307 -67554.1230 -613.6679 0.0000 0.0000 21982.2283 -26960.7603 310.6420 -48942.9886 -26783.9747 312.1274 -488.2130 -454.3530 312083.6387 -10.4879 -10.9806 PRESSURE: 46803000 554.888 -82.2455 14.9269 -82.2455 -610.91 -236.623 14.9269 -236.623 549.62 GPRESSURE: 46803000 453.526 -112.175 149.126 69.7865 -335.094 -122.188 157.925 -76.9606 497.111 PRESSAVG: 46803000 22.373 -47.0518 -75.3573 -47.0518 -32.2137 -15.4581 -75.3573 -15.4581 -9.80127 GPRESSAVG: 46803000 23.5585 -45.4434 -73.8501 -47.3859 -30.4861 -14.0526 -75.0688 -15.7458 -10.3657 TIMING: 46803000 CPU: 50504.5, 0.00882569/step Wall: 50504.5, 0.00882569/step, 7.8377 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46803000 1862.5204 10290.0922 6850.3687 75.2027 -67617.7385 -729.0506 0.0000 0.0000 21938.4723 -27330.1328 310.0236 -49268.6052 -27154.7233 310.9862 164.5328 205.1812 311057.0393 -6.5473 -5.7644 PRESSURE: 46803500 564.339 -213.277 339.407 -213.277 126.902 126.209 339.407 126.209 -800.663 GPRESSURE: 46803500 710.126 -82.3218 66.0988 -332.956 6.91332 18.239 299.888 337.838 -739.697 PRESSAVG: 46803500 70.1468 45.8048 -83.2051 45.8048 -47.9716 -63.4764 -83.2051 -63.4764 5.8802 GPRESSAVG: 46803500 67.6425 44.9745 -84.9117 43.4835 -48.2456 -63.3864 -83.4395 -61.1113 7.1086 TIMING: 46803500 CPU: 50508.9, 0.00894247/step Wall: 50508.9, 0.00894247/step, 7.94017 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46803500 1921.7677 10391.7481 6867.7390 78.6796 -67524.3485 -765.1155 0.0000 0.0000 21931.1474 -27098.3821 309.9201 -49029.5295 -26934.9689 309.9041 -36.4741 -7.5528 310725.6028 9.3518 8.8352 LDB: ============= START OF LOAD BALANCING ============== 50512.7 LDB: ============== END OF LOAD BALANCING =============== 50512.7 LDB: =============== DONE WITH MIGRATION ================ 50512.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50513 LDB: Largest compute 2536 load 0.038589 is 12.8% of average load 0.301484 LDB: Average compute 0.011396 is 3.8% of average load 0.301484 LDB: TIME 50513 LOAD: AVG 0.301484 MAX 0.321909 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50513 LOAD: AVG 0.301484 MAX 0.321909 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50513 LOAD: AVG 0.301484 MAX 0.318849 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50513 LDB: =============== DONE WITH MIGRATION ================ 50513 Info: useSync: 1 useProxySync: 0 PRESSURE: 46804000 449.909 129.105 -79.2326 129.105 -311.406 122.168 -79.2326 122.168 567.952 GPRESSURE: 46804000 368.05 99.3201 -137.217 -251.181 -222.156 147.072 -132.844 269.568 580.078 PRESSAVG: 46804000 28.8241 9.68076 4.34525 9.68076 -15.7702 -12.1599 4.34525 -12.1599 -7.73922 GPRESSAVG: 46804000 28.4605 8.08948 4.30631 10.3018 -16.754 -10.6863 2.89126 -11.8147 -7.85148 TIMING: 46804000 CPU: 50513.4, 0.0089057/step Wall: 50513.4, 0.0089057/step, 7.90628 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46804000 1848.1972 10282.7767 6883.0620 77.0189 -67621.9137 -642.4749 0.0000 0.0000 22070.6135 -27102.7202 311.8910 -49173.3337 -26929.6818 310.2030 235.4851 241.9906 311543.7098 1.7716 1.2850 PRESSURE: 46804500 -693.019 -14.5086 273.087 -14.5086 -783.391 -4.80161 273.087 -4.80161 258.389 GPRESSURE: 46804500 -826.408 -124.961 266.311 15.5507 -713.305 27.3463 256.503 81.7097 311.426 PRESSAVG: 46804500 -23.3769 11.3945 -17.4433 11.3945 0.44661 -36.2193 -17.4433 -36.2193 -11.4407 GPRESSAVG: 46804500 -23.1248 12.8257 -17.5869 10.5253 0.257852 -36.021 -17.5974 -37.4308 -10.6122 TIMING: 46804500 CPU: 50517.8, 0.00882017/step Wall: 50517.8, 0.00882017/step, 7.82912 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46804500 1874.8046 10432.3650 6834.9524 79.6164 -67516.0918 -900.2006 0.0000 0.0000 22111.2361 -27083.3180 312.4650 -49194.5541 -26906.5547 311.2821 -406.0073 -409.4288 311378.6352 -11.4570 -11.1597 WRITING COORDINATES TO DCD FILE AT STEP 46805000 WRITING COORDINATES TO RESTART FILE AT STEP 46805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46805000 -93.45 42.3674 47.7716 42.3674 -641.027 408.277 47.7716 408.277 -388.697 GPRESSURE: 46805000 -236.086 11.6227 129.303 255.716 -640.742 502.335 -129.88 537.579 -149.489 PRESSAVG: 46805000 12.9573 -22.4259 -45.5822 -22.4259 59.5626 -32.0823 -45.5822 -32.0823 16.5854 GPRESSAVG: 46805000 10.9776 -21.2289 -45.5209 -19.3731 59.2799 -31.5667 -43.3955 -31.4735 17.2841 TIMING: 46805000 CPU: 50522.3, 0.00907406/step Wall: 50522.3, 0.00907406/step, 8.05323 hours remaining, 3762.992188 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: 46805000 1937.1626 10364.5615 6872.8684 84.1627 -67663.5324 -699.9934 0.0000 0.0000 22063.4330 -27041.3376 311.7895 -49104.7707 -26865.7043 311.3089 -374.3911 -342.1055 310978.4507 29.7018 29.1805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46805000 LDB: ============= START OF LOAD BALANCING ============== 50527 LDB: ============== END OF LOAD BALANCING =============== 50527 LDB: =============== DONE WITH MIGRATION ================ 50527 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50527.3 LDB: Largest compute 2536 load 0.041075 is 13.6% of average load 0.301220 LDB: Average compute 0.011367 is 3.8% of average load 0.301220 LDB: TIME 50527.3 LOAD: AVG 0.30122 MAX 0.326959 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50527.3 LOAD: AVG 0.30122 MAX 0.326959 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50527.3 LOAD: AVG 0.30122 MAX 0.318573 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50527.3 LDB: =============== DONE WITH MIGRATION ================ 50527.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46805500 -62.4523 -250.316 83.3331 -250.316 191.138 -179.605 83.3331 -179.605 -745.966 GPRESSURE: 46805500 -177.575 -352.502 44.4023 39.6977 294.698 -220.267 193.77 -104.755 -736.723 PRESSAVG: 46805500 -4.87628 13.3631 -35.3514 13.3631 64.4417 -62.2129 -35.3514 -62.2129 -1.73884 GPRESSAVG: 46805500 -2.62031 11.5076 -35.2483 11.5275 62.3272 -62.4214 -36.3569 -59.3899 -1.83137 TIMING: 46805500 CPU: 50526.8, 0.00895562/step Wall: 50526.8, 0.00895562/step, 7.94687 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46805500 1924.9718 10357.4778 6883.9179 82.9951 -67644.3947 -641.1610 0.0000 0.0000 22058.1866 -26978.0066 311.7154 -49036.1932 -26806.4270 311.8014 -205.7603 -206.5335 313340.4871 19.2755 19.2918 PRESSURE: 46806000 339.535 214.596 -135.321 214.596 155.154 -332.539 -135.321 -332.539 92.2922 GPRESSURE: 46806000 349.745 284.817 25.819 276.818 147.816 -342.646 -90.8168 -493.9 141.496 PRESSAVG: 46806000 66.6827 -64.0162 4.43769 -64.0162 -45.0033 -71.5478 4.43769 -71.5478 -2.20609 GPRESSAVG: 46806000 66.1966 -64.9714 3.82604 -63.8223 -45.5039 -71.7082 4.02778 -70.0057 -1.90908 TIMING: 46806000 CPU: 50531.2, 0.00884683/step Wall: 50531.2, 0.00884683/step, 7.8491 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46806000 1876.8537 10302.4315 6864.5609 79.9183 -67513.0001 -574.5200 0.0000 0.0000 22048.1755 -26915.5802 311.5739 -48963.7557 -26750.9273 311.8168 195.6604 213.0191 311685.0713 6.4911 6.2612 PRESSURE: 46806500 -18.5112 -107.867 -37.0975 -107.867 -767.785 265.663 -37.0975 265.663 130.071 GPRESSURE: 46806500 -162.669 191.923 -206.909 -213.767 -511.328 354.375 182.318 257.39 94.4493 PRESSAVG: 46806500 -69.7866 25.775 -55.4056 25.775 33.6723 17.2227 -55.4056 17.2227 25.5537 GPRESSAVG: 46806500 -70.3219 26.3799 -56.6869 25.0584 34.321 15.5565 -55.9991 16.5444 23.7056 TIMING: 46806500 CPU: 50535.7, 0.0088674/step Wall: 50535.7, 0.0088674/step, 7.86612 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46806500 1855.0888 10433.7043 6865.9307 95.1205 -67799.3435 -455.1580 0.0000 0.0000 21903.6886 -27100.9686 309.5321 -49004.6572 -26928.2854 311.2432 -218.7418 -193.1825 311713.6282 -3.5202 -4.0984 LDB: ============= START OF LOAD BALANCING ============== 50541.1 LDB: ============== END OF LOAD BALANCING =============== 50541.1 LDB: =============== DONE WITH MIGRATION ================ 50541.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50541.5 LDB: Largest compute 100 load 0.036107 is 12.0% of average load 0.299908 LDB: Average compute 0.011338 is 3.8% of average load 0.299908 LDB: TIME 50541.5 LOAD: AVG 0.299908 MAX 0.325567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50541.5 LOAD: AVG 0.299908 MAX 0.325567 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50541.5 LOAD: AVG 0.299908 MAX 0.317524 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50541.5 LDB: =============== DONE WITH MIGRATION ================ 50541.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46807000 168.996 109.518 -231.923 109.518 544.599 -270.388 -231.923 -270.388 235.735 GPRESSURE: 46807000 282.114 174.489 -127.673 25.5985 354.493 -108.818 -352.78 -175.963 398.846 PRESSAVG: 46807000 63.4508 56.8105 11.808 56.8105 -60.4631 35.5932 11.808 35.5932 8.68597 GPRESSAVG: 46807000 63.8655 58.434 12.5805 56.7291 -61.548 35.5182 12.2851 36.5063 9.28594 TIMING: 46807000 CPU: 50540.1, 0.00886465/step Wall: 50540.1, 0.00886465/step, 7.86246 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46807000 1827.3658 10213.9096 6861.1501 90.6875 -67933.0341 -443.1973 0.0000 0.0000 22159.7744 -27223.3440 313.1510 -49383.1184 -27039.1043 310.7254 316.4434 345.1509 310359.6073 3.8913 3.8678 PRESSURE: 46807500 26.7592 485.352 176.092 485.352 -675.69 -142.284 176.092 -142.284 516.93 GPRESSURE: 46807500 106.367 443.606 262.558 597.547 -481.709 -311.919 -126.022 -312.679 285.909 PRESSAVG: 46807500 57.0899 68.8322 -20.6293 68.8322 -41.2549 -29.4208 -20.6293 -29.4208 7.02423 GPRESSAVG: 46807500 58.8217 66.6972 -21.5158 70.2474 -41.0873 -28.1562 -18.385 -28.0207 7.34767 TIMING: 46807500 CPU: 50544.6, 0.00891915/step Wall: 50544.6, 0.00891915/step, 7.90955 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46807500 1883.4389 10264.0575 6850.5124 83.0739 -67673.0038 -734.6722 0.0000 0.0000 21992.9872 -27333.6061 310.7940 -49326.5933 -27145.7171 309.7602 -44.0004 -29.8111 311607.9655 7.6197 8.3607 PRESSURE: 46808000 969.986 370.496 -56.0517 370.496 481.782 232.112 -56.0517 232.112 400.433 GPRESSURE: 46808000 1035.29 405.328 -67.7669 102.78 543.386 307.42 126.075 322.548 349.432 PRESSAVG: 46808000 99.097 15.7948 -45.3886 15.7948 -130.309 -29.2272 -45.3886 -29.2272 8.7912 GPRESSAVG: 46808000 100.139 15.508 -44.7034 14.0794 -132.066 -29.7451 -46.6722 -24.5544 7.96078 TIMING: 46808000 CPU: 50549, 0.00889682/step Wall: 50549, 0.00889682/step, 7.88851 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46808000 1882.9805 10412.5201 6886.5071 86.7115 -68015.5824 -556.8692 0.0000 0.0000 21805.7487 -27497.9837 308.1480 -49303.7324 -27329.2165 309.3434 617.4005 642.7024 310553.5130 -7.4735 -7.9887 PRESSURE: 46808500 453.801 241.73 -165.604 241.73 531.269 106.98 -165.604 106.98 369.959 GPRESSURE: 46808500 404.151 180.893 -156.669 183.402 543.518 281.421 -47.854 -4.18439 422.528 PRESSAVG: 46808500 52.872 38.0847 -1.10158 38.0847 -112.058 0.0450131 -1.10158 0.0450132 -7.09321 GPRESSAVG: 46808500 51.191 39.1522 -1.16704 37.2134 -112.636 0.541391 0.625364 0.259628 -7.92939 TIMING: 46808500 CPU: 50553.5, 0.00888157/step Wall: 50553.5, 0.00888157/step, 7.87376 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46808500 1858.9556 10406.1496 6831.2271 86.4758 -68000.4950 -404.2580 0.0000 0.0000 21874.1353 -27347.8096 309.1145 -49221.9449 -27179.8531 309.8484 451.6764 456.7322 310761.1952 -22.0931 -23.1247 LDB: ============= START OF LOAD BALANCING ============== 50555.4 LDB: ============== END OF LOAD BALANCING =============== 50555.4 LDB: =============== DONE WITH MIGRATION ================ 50555.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50555.8 LDB: Largest compute 2457 load 0.039757 is 13.2% of average load 0.300160 LDB: Average compute 0.011352 is 3.8% of average load 0.300160 LDB: TIME 50555.8 LOAD: AVG 0.30016 MAX 0.323143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50555.8 LOAD: AVG 0.30016 MAX 0.323143 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50555.8 LOAD: AVG 0.30016 MAX 0.318134 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50555.8 LDB: =============== DONE WITH MIGRATION ================ 50555.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46809000 71.1715 -196.138 -166.346 -196.138 -444.47 181.431 -166.346 181.431 216.184 GPRESSURE: 46809000 54.4348 -159.959 66.6393 -298.883 -452.447 50.4527 -262.793 209.786 292.465 PRESSAVG: 46809000 70.47 -9.47317 -5.14764 -9.47317 -55.5127 24.14 -5.14764 24.14 29.1331 GPRESSAVG: 46809000 71.443 -9.19075 -5.59083 -9.03773 -55.0753 22.9709 -5.22012 21.8269 27.361 TIMING: 46809000 CPU: 50557.9, 0.00890608/step Wall: 50557.9, 0.00890608/step, 7.89425 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46809000 1874.0310 10277.0441 6886.1914 70.7058 -67846.9525 -530.7743 0.0000 0.0000 21908.3388 -27361.4158 309.5978 -49269.7546 -27189.8289 309.0522 -52.3715 -35.1822 311024.0503 14.6968 14.5763 PRESSURE: 46809500 711.269 212.903 -354.479 212.903 752.578 48.9778 -354.479 48.9778 226.987 GPRESSURE: 46809500 724.999 167.254 -303.644 270.812 821.665 114.655 -396.006 -43.8585 170.813 PRESSAVG: 46809500 37.518 14.2222 6.51756 14.2222 -45.3706 -15.1128 6.51756 -15.1128 32.3763 GPRESSAVG: 46809500 37.6654 12.1673 5.66749 14.722 -47.4863 -14.6023 6.15356 -13.281 31.0003 TIMING: 46809500 CPU: 50562.4, 0.00889625/step Wall: 50562.4, 0.00889625/step, 7.88431 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46809500 1875.5339 10378.7550 6888.9368 84.5755 -67723.6733 -595.9245 0.0000 0.0000 21823.1660 -27268.6305 308.3942 -49091.7965 -27104.2932 309.6112 563.6113 572.4922 310306.0967 8.1746 7.0598 WRITING COORDINATES TO DCD FILE AT STEP 46810000 WRITING COORDINATES TO RESTART FILE AT STEP 46810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46810000 -89.3045 243.763 -80.4946 243.763 -333.407 -33.8688 -80.4946 -33.8688 -171.678 GPRESSURE: 46810000 -146.153 308.267 -8.16013 390.094 -286.077 -42.0021 -221.181 -105.741 -80.8668 PRESSAVG: 46810000 20.5692 34.8573 13.8238 34.8573 -24.5157 -4.65254 13.8238 -4.65254 -32.1956 GPRESSAVG: 46810000 20.6794 36.7111 15.2328 33.0882 -26.6829 -4.0758 13.8308 -5.28328 -33.7373 TIMING: 46810000 CPU: 50566.8, 0.00892943/step Wall: 50566.8, 0.00892943/step, 7.91247 hours remaining, 3762.992188 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: 46810000 1901.6813 10241.1467 6850.1607 81.8246 -67689.0389 -654.9486 0.0000 0.0000 22139.8564 -27129.3178 312.8695 -49269.1742 -26961.3877 310.8032 -198.1298 -171.0320 310590.6451 -12.0473 -13.2469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46810000 LDB: ============= START OF LOAD BALANCING ============== 50569.7 LDB: ============== END OF LOAD BALANCING =============== 50569.7 LDB: =============== DONE WITH MIGRATION ================ 50569.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50570 LDB: Largest compute 143 load 0.037563 is 12.5% of average load 0.300442 LDB: Average compute 0.011345 is 3.8% of average load 0.300442 LDB: TIME 50570 LOAD: AVG 0.300442 MAX 0.328521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50570 LOAD: AVG 0.300442 MAX 0.328521 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50570 LOAD: AVG 0.300442 MAX 0.318132 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50570 LDB: =============== DONE WITH MIGRATION ================ 50570 Info: useSync: 1 useProxySync: 0 PRESSURE: 46810500 888.746 -47.3607 29.5321 -47.3607 14.4641 337.466 29.5321 337.466 -123.185 GPRESSURE: 46810500 956.519 109.817 192.404 -71.2936 -77.269 369.084 138.634 412.635 -60.5756 PRESSAVG: 46810500 18.2868 30.6716 23.6766 30.6716 -0.193546 -11.403 23.6766 -11.403 -1.8881 GPRESSAVG: 46810500 17.1458 30.61 22.3205 31.7452 0.868741 -13.667 23.7844 -8.91295 -3.01984 TIMING: 46810500 CPU: 50571.3, 0.00898069/step Wall: 50571.3, 0.00898069/step, 7.95665 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46810500 1846.1090 10493.4966 6909.0700 73.4757 -67766.0355 -568.7606 0.0000 0.0000 21815.0818 -27197.5630 308.2799 -49012.6448 -27033.1625 310.4832 260.0085 272.8914 311496.6505 5.4017 4.9982 PRESSURE: 46811000 52.741 457.902 -142.371 457.902 486.312 72.8587 -142.371 72.8587 615.452 GPRESSURE: 46811000 109.825 390.913 -232.403 342.494 470.981 90.905 -161.861 179.228 627.074 PRESSAVG: 46811000 -21.8827 8.81785 0.417471 8.81785 37.858 -20.1238 0.417471 -20.1238 6.18229 GPRESSAVG: 46811000 -21.5377 10.3781 1.21044 7.28205 36.937 -19.0355 0.688267 -20.2019 5.84827 TIMING: 46811000 CPU: 50575.7, 0.00886895/step Wall: 50575.7, 0.00886895/step, 7.85642 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46811000 1836.2445 10495.1810 6888.5150 80.7195 -67615.3929 -754.4997 0.0000 0.0000 21862.9561 -27206.2765 308.9565 -49069.2327 -27037.1718 310.2521 384.8349 402.6267 310688.1353 7.3859 7.0825 PRESSURE: 46811500 -652.103 137.792 46.1921 137.792 -38.0582 -135.505 46.1921 -135.505 235.54 GPRESSURE: 46811500 -431.651 80.4097 -64.6817 209.829 11.0537 -247.452 87.7343 76.8981 12.0777 PRESSAVG: 46811500 -15.3446 32.1795 8.37442 32.1795 -3.92983 22.8231 8.37442 22.8231 -7.97412 GPRESSAVG: 46811500 -14.5878 29.7079 8.42639 31.465 -3.97846 22.5718 9.431 23.2685 -7.58819 TIMING: 46811500 CPU: 50580.2, 0.00894877/step Wall: 50580.2, 0.00894877/step, 7.92588 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46811500 1887.9092 10329.7124 6868.7111 87.2405 -67711.4885 -701.0735 0.0000 0.0000 22084.9547 -27154.0341 312.0936 -49238.9888 -26989.3809 310.2660 -151.5405 -136.1734 311823.7362 -9.0829 -8.7182 LDB: ============= START OF LOAD BALANCING ============== 50583.9 LDB: ============== END OF LOAD BALANCING =============== 50583.9 LDB: =============== DONE WITH MIGRATION ================ 50583.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50584.3 LDB: Largest compute 280 load 0.038895 is 13.0% of average load 0.299973 LDB: Average compute 0.011334 is 3.8% of average load 0.299973 LDB: TIME 50584.3 LOAD: AVG 0.299973 MAX 0.324244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50584.3 LOAD: AVG 0.299973 MAX 0.324244 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50584.3 LOAD: AVG 0.299973 MAX 0.317918 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50584.3 LDB: =============== DONE WITH MIGRATION ================ 50584.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46812000 -157.686 -107.051 -293.751 -107.051 330.848 238.096 -293.751 238.096 -15.6956 GPRESSURE: 46812000 -131.678 -70.3048 -330.578 -150.927 347.465 184.365 -124.416 353.769 -98.451 PRESSAVG: 46812000 -22.415 -5.91417 6.06074 -5.91417 -5.69243 -44.081 6.06074 -44.081 9.95368 GPRESSAVG: 46812000 -21.488 -5.19634 6.4365 -5.69903 -5.08867 -43.6876 7.84642 -45.8928 11.4117 TIMING: 46812000 CPU: 50584.7, 0.00891773/step Wall: 50584.7, 0.00891774/step, 7.89715 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46812000 1878.2594 10350.7347 6809.8394 93.6838 -67678.1190 -674.9176 0.0000 0.0000 21843.7341 -27376.7853 308.6848 -49220.5194 -27208.8458 310.0529 52.4887 39.1121 311959.5109 -6.0512 -5.0550 PRESSURE: 46812500 -50.6216 -137.451 -75.5735 -137.451 -925.274 267.724 -75.5735 267.724 -478.528 GPRESSURE: 46812500 -58.8494 40.5655 -32.9313 -32.0821 -801.959 341.228 -103.001 180.784 -551.466 PRESSAVG: 46812500 -61.0477 -12.5343 -36.0816 -12.5343 -28.9418 5.5769 -36.0816 5.5769 7.05421 GPRESSAVG: 46812500 -60.9623 -12.2212 -37.4208 -10.747 -28.5005 4.49013 -34.5831 3.62654 6.0129 TIMING: 46812500 CPU: 50589.1, 0.00893526/step Wall: 50589.1, 0.00893526/step, 7.91143 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46812500 1848.7199 10376.7865 6877.9845 80.8030 -67496.4875 -711.2320 0.0000 0.0000 22068.4889 -26954.9365 311.8610 -49023.4255 -26796.3022 311.3199 -484.8080 -470.7584 311738.3292 -27.6451 -27.8166 PRESSURE: 46813000 -174.517 -259.875 -82.5077 -259.875 -316.217 84.9551 -82.5077 84.9551 393.788 GPRESSURE: 46813000 -330.114 -96.5733 -88.8376 -130.858 -143.466 45.4611 19.4915 279.106 474.103 PRESSAVG: 46813000 54.3098 6.88147 -23.457 6.88147 -68.7316 44.0856 -23.457 44.0856 -12.0663 GPRESSAVG: 46813000 53.1871 9.14247 -22.9905 6.32255 -67.736 43.4177 -26.1053 41.9578 -11.3719 TIMING: 46813000 CPU: 50593.6, 0.00883634/step Wall: 50593.6, 0.00883634/step, 7.82262 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46813000 1794.0101 10343.1766 6844.4119 84.8123 -67259.3393 -855.9413 0.0000 0.0000 21902.6800 -27146.1897 309.5178 -49048.8697 -26976.1970 310.8631 -32.3149 0.1741 311034.5904 -8.8294 -8.6403 LDB: ============= START OF LOAD BALANCING ============== 50598.2 LDB: ============== END OF LOAD BALANCING =============== 50598.2 LDB: =============== DONE WITH MIGRATION ================ 50598.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50598.5 LDB: Largest compute 2532 load 0.041188 is 13.7% of average load 0.301646 LDB: Average compute 0.011342 is 3.8% of average load 0.301646 LDB: TIME 50598.5 LOAD: AVG 0.301646 MAX 0.325211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50598.5 LOAD: AVG 0.301646 MAX 0.325211 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50598.5 LOAD: AVG 0.301646 MAX 0.319721 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50598.5 LDB: =============== DONE WITH MIGRATION ================ 50598.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46813500 -607.115 15.5755 -85.1674 15.5755 -595.675 -0.706442 -85.1674 -0.706442 161.667 GPRESSURE: 46813500 -606.782 212.654 146.442 -180.128 -616.378 64.8015 -159.694 -22.7868 224.751 PRESSAVG: 46813500 54.3741 -44.326 17.9523 -44.326 0.522638 8.18981 17.9523 8.18981 -31.6378 GPRESSAVG: 46813500 51.9179 -48.3588 16.6136 -43.1787 -2.27899 7.96978 17.9655 6.03233 -32.8838 TIMING: 46813500 CPU: 50598, 0.00887922/step Wall: 50598, 0.00887922/step, 7.85934 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46813500 1891.5109 10389.7634 6889.1323 74.2089 -67723.8317 -626.2718 0.0000 0.0000 21903.8510 -27201.6370 309.5344 -49105.4880 -27030.3477 310.3554 -347.0412 -332.8032 311314.3133 7.7530 5.5851 PRESSURE: 46814000 -176.378 -116.41 -73.6209 -116.41 -329.592 75.6976 -73.6209 75.6976 336.14 GPRESSURE: 46814000 -177.688 -91.2361 -57.2571 -25.8732 -237.163 13.3322 173.613 10.2329 270.522 PRESSAVG: 46814000 47.8481 -9.13151 -31.2888 -9.13151 -13.7089 16.1952 -31.2888 16.1952 25.6912 GPRESSAVG: 46814000 47.3984 -8.60168 -30.6939 -9.18539 -16.3562 17.5155 -32.8602 19.208 25.1654 TIMING: 46814000 CPU: 50602.4, 0.00885083/step Wall: 50602.4, 0.00885083/step, 7.83299 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46814000 1802.6958 10299.5117 6937.8301 79.4684 -67617.9096 -630.8779 0.0000 0.0000 21832.1699 -27297.1117 308.5214 -49129.2815 -27119.3999 310.6920 -56.6102 -48.1093 311404.2004 19.9435 18.7358 PRESSURE: 46814500 561.887 98.0397 -245.492 98.0397 -34.6251 -111.854 -245.492 -111.854 -135.926 GPRESSURE: 46814500 523.368 -59.3914 -161.806 114.187 25.0007 -261.688 -107.061 -105.289 -81.5737 PRESSAVG: 46814500 46.0546 -17.6756 -20.0652 -17.6756 -29.1298 -0.553386 -20.0652 -0.553385 24.6266 GPRESSAVG: 46814500 45.6979 -17.8302 -19.7087 -17.5924 -27.1977 0.145725 -19.9961 1.12336 23.5614 TIMING: 46814500 CPU: 50606.8, 0.00879299/step Wall: 50606.8, 0.00879299/step, 7.78057 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46814500 1868.3164 10300.3353 6885.6870 92.4114 -67697.6782 -479.1271 0.0000 0.0000 21909.6503 -27120.4049 309.6163 -49030.0553 -26955.5536 310.0505 130.4453 155.5983 311079.9015 13.8505 14.0205 LDB: ============= START OF LOAD BALANCING ============== 50612.3 LDB: ============== END OF LOAD BALANCING =============== 50612.3 LDB: =============== DONE WITH MIGRATION ================ 50612.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50612.7 LDB: Largest compute 280 load 0.040445 is 13.4% of average load 0.300826 LDB: Average compute 0.011402 is 3.8% of average load 0.300826 LDB: TIME 50612.7 LOAD: AVG 0.300826 MAX 0.32202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50612.7 LOAD: AVG 0.300826 MAX 0.32202 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50612.7 LOAD: AVG 0.300826 MAX 0.318727 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50612.7 LDB: =============== DONE WITH MIGRATION ================ 50612.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46815000 WRITING COORDINATES TO RESTART FILE AT STEP 46815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46815000 -43.7058 -260.506 41.2904 -260.506 -648.475 -264.071 41.2904 -264.071 20.5063 GPRESSURE: 46815000 -44.2794 -86.8515 25.4081 -40.6034 -483.418 28.144 57.8024 -238.67 -86.1748 PRESSAVG: 46815000 60.3097 -40.55 2.05345 -40.55 -13.9317 28.8256 2.05345 28.8256 -1.41853 GPRESSAVG: 46815000 59.4544 -40.504 3.84337 -35.8733 -11.562 29.7036 3.26418 26.9914 -1.97887 TIMING: 46815000 CPU: 50611.3, 0.00888738/step Wall: 50611.3, 0.00888738/step, 7.86287 hours remaining, 3762.992188 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: 46815000 1863.7943 10357.7163 6899.7851 83.1553 -67562.0588 -767.0159 0.0000 0.0000 22040.9070 -27083.7167 311.4712 -49124.6237 -26909.6443 310.5799 -223.8916 -204.6242 310886.7710 14.9865 15.3045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46815000 PRESSURE: 46815500 264.387 495.393 198.081 495.393 365.381 -333.261 198.081 -333.261 187.492 GPRESSURE: 46815500 315.677 569.023 203.305 406.206 340.109 -117.215 187.601 -311.386 218.016 PRESSAVG: 46815500 32.2688 45.166 -77.5155 45.166 -19.4923 -16.2135 -77.5155 -16.2135 2.66593 GPRESSAVG: 46815500 34.8963 46.8357 -77.6239 42.8476 -19.2448 -17.0728 -77.1929 -16.0408 0.228735 TIMING: 46815500 CPU: 50615.7, 0.00884101/step Wall: 50615.7, 0.00884101/step, 7.82061 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46815500 1850.1429 10305.1729 6914.2438 73.5428 -67717.9062 -593.3202 0.0000 0.0000 22094.0989 -27074.0252 312.2229 -49168.1241 -26902.7865 310.7896 272.4200 291.2673 311207.6120 5.1475 5.2934 PRESSURE: 46816000 -136.22 -402.477 8.49459 -402.477 -245.764 67.4269 8.49459 67.4269 -287.413 GPRESSURE: 46816000 -57.2431 -376.069 136.904 -609.093 -237.162 33.9812 -140.895 103.331 -321.971 PRESSAVG: 46816000 20.7813 -22.5886 -26.7873 -22.5886 -27.205 55.6305 -26.7873 55.6305 -11.1297 GPRESSAVG: 46816000 23.2841 -21.5152 -29.6623 -24.614 -28.1893 57.1634 -26.1818 54.296 -11.0685 TIMING: 46816000 CPU: 50620.1, 0.00885486/step Wall: 50620.1, 0.00885486/step, 7.83163 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46816000 1860.9959 10491.7809 6892.4585 71.7663 -67396.9533 -855.3963 0.0000 0.0000 22009.7635 -26925.5844 311.0311 -48935.3478 -26758.2779 310.9858 -223.1323 -205.4587 313134.2009 -5.8511 -5.3246 PRESSURE: 46816500 292.354 250.948 -352.515 250.948 -478.536 -155.801 -352.515 -155.801 -40.6681 GPRESSURE: 46816500 330.83 350.445 -408.998 206.795 -377.459 -100.555 -246.728 -25.6046 -116.466 PRESSAVG: 46816500 68.0343 8.60482 -86.3556 8.60482 -17.7958 41.6551 -86.3556 41.6551 1.96922 GPRESSAVG: 46816500 67.3932 8.40333 -86.5216 8.58021 -17.6799 41.5149 -85.3105 41.144 3.62073 TIMING: 46816500 CPU: 50624.6, 0.00894417/step Wall: 50624.6, 0.00894417/step, 7.90938 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46816500 1866.1501 10342.5260 6875.7839 89.3824 -68027.1906 -371.2820 0.0000 0.0000 22105.8624 -27118.7678 312.3891 -49224.6302 -26950.4762 311.5166 -75.6167 -54.3650 311752.5640 17.4026 17.7780 LDB: ============= START OF LOAD BALANCING ============== 50626.5 LDB: ============== END OF LOAD BALANCING =============== 50626.5 LDB: =============== DONE WITH MIGRATION ================ 50626.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50626.9 LDB: Largest compute 280 load 0.038579 is 12.9% of average load 0.299933 LDB: Average compute 0.011317 is 3.8% of average load 0.299933 LDB: TIME 50626.9 LOAD: AVG 0.299933 MAX 0.321445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50626.9 LOAD: AVG 0.299933 MAX 0.321445 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50626.9 LOAD: AVG 0.299933 MAX 0.317803 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50626.9 LDB: =============== DONE WITH MIGRATION ================ 50626.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46817000 -136.269 260.51 133.051 260.51 535.849 -772.27 133.051 -772.27 184.05 GPRESSURE: 46817000 19.8118 290.562 211.492 292.015 469.176 -773.982 -169.313 -589.471 152.435 PRESSAVG: 46817000 17.7831 20.1223 -56.0968 20.1223 56.2588 75.7228 -56.0968 75.7228 62.5528 GPRESSAVG: 46817000 18.6705 18.6341 -55.983 21.721 57.1368 74.3224 -58.8191 78.1291 61.29 TIMING: 46817000 CPU: 50629.1, 0.00897212/step Wall: 50629.1, 0.00897212/step, 7.93285 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46817000 1879.7578 10313.6224 6864.2472 89.8896 -67844.0123 -379.4744 0.0000 0.0000 21931.2906 -27144.6790 309.9221 -49075.9696 -26963.0973 310.9780 194.5435 213.8076 312383.1404 45.5316 45.6991 PRESSURE: 46817500 -854.614 109.98 343.714 109.98 -356.075 -109.752 343.714 -109.752 88.6023 GPRESSURE: 46817500 -763.223 71.3759 386.981 -93.5512 -400.431 -6.76714 321.111 10.8974 64.6818 PRESSAVG: 46817500 -15.3575 57.1305 -34.3849 57.1305 -7.01581 -20.1927 -34.3849 -20.1927 2.0061 GPRESSAVG: 46817500 -18.1564 57.4807 -34.768 56.7489 -8.59799 -18.3337 -33.2678 -22.631 4.03167 TIMING: 46817500 CPU: 50633.5, 0.00889377/step Wall: 50633.5, 0.00889377/step, 7.86234 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46817500 1917.9617 10394.6760 6879.8775 94.9664 -67523.2409 -755.5501 0.0000 0.0000 21975.9742 -27015.3352 310.5536 -48991.3094 -26842.6540 310.3839 -374.0290 -366.3242 313040.9956 -6.7891 -7.5742 PRESSURE: 46818000 -334.583 445.819 -57.9502 445.819 -490.099 26.0034 -57.9502 26.0034 -539.745 GPRESSURE: 46818000 -317.786 403.13 -92.3624 460.698 -475.601 153.066 -254.995 -154.459 -564.889 PRESSAVG: 46818000 7.49893 69.8212 59.3963 69.8212 18.125 27.3629 59.3963 27.3629 38.2971 GPRESSAVG: 46818000 5.89875 71.3375 59.5523 69.6818 18.2038 24.4056 59.7343 28.2446 37.523 TIMING: 46818000 CPU: 50637.9, 0.00880489/step Wall: 50637.9, 0.00880489/step, 7.78255 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46818000 1857.6871 10378.3089 6875.8597 71.6644 -67536.0341 -717.9393 0.0000 0.0000 21868.4808 -27201.9726 309.0345 -49070.4534 -27031.2658 308.7823 -454.8088 -452.7586 312793.0725 21.3070 20.5418 LDB: ============= START OF LOAD BALANCING ============== 50640.8 LDB: ============== END OF LOAD BALANCING =============== 50640.8 LDB: =============== DONE WITH MIGRATION ================ 50640.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50641.1 LDB: Largest compute 280 load 0.036868 is 12.3% of average load 0.300215 LDB: Average compute 0.011352 is 3.8% of average load 0.300215 LDB: TIME 50641.1 LOAD: AVG 0.300215 MAX 0.327562 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50641.1 LOAD: AVG 0.300215 MAX 0.327562 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50641.1 LOAD: AVG 0.300215 MAX 0.317251 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50641.1 LDB: =============== DONE WITH MIGRATION ================ 50641.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46818500 250.014 76.7404 234.738 76.7404 -454.775 -110.903 234.738 -110.903 -18.9481 GPRESSURE: 46818500 250.995 223.518 34.4612 42.4444 -401.06 83.4862 184.187 -20.3298 30.7397 PRESSAVG: 46818500 45.0645 -63.6544 -66.936 -63.6544 -24.6475 -13.3276 -66.936 -13.3276 12.3405 GPRESSAVG: 46818500 44.2446 -62.3978 -68.3387 -63.9668 -25.7702 -12.5563 -66.3318 -13.8035 12.5638 TIMING: 46818500 CPU: 50642.4, 0.00890447/step Wall: 50642.4, 0.00890447/step, 7.86933 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46818500 1841.7439 10221.6809 6887.1471 92.8781 -67708.8135 -581.4213 0.0000 0.0000 21965.8110 -27280.9737 310.4100 -49246.7848 -27112.5666 310.1025 -74.5698 -39.7750 311309.3040 10.9191 10.3461 PRESSURE: 46819000 -56.4462 -92.0749 514.227 -92.0749 535.086 59.7284 514.227 59.7284 286.622 GPRESSURE: 46819000 70.8427 -94.6793 440.798 -136.339 526.636 131 525.104 111.646 168.823 PRESSAVG: 46819000 26.1043 22.5833 -42.5281 22.5833 25.6551 4.00565 -42.5281 4.00565 6.38096 GPRESSAVG: 46819000 25.3425 21.0437 -42.584 21.2949 25.3834 5.0523 -43.0436 2.72341 5.15758 TIMING: 46819000 CPU: 50646.8, 0.00890181/step Wall: 50646.8, 0.00890181/step, 7.86574 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46819000 1767.9918 10235.2919 6904.0675 81.0721 -67958.9662 -535.1840 0.0000 0.0000 21979.4334 -27526.2936 310.6025 -49505.7269 -27355.9072 308.3806 255.0872 255.4338 309480.4210 19.3801 18.6278 PRESSURE: 46819500 -255.333 8.73475 -99.1838 8.73475 -59.7994 -377.775 -99.1838 -377.775 -619.783 GPRESSURE: 46819500 -215.26 147.998 -49.8364 117.205 -3.65281 -325.232 -134.951 -508.046 -662.801 PRESSAVG: 46819500 28.455 -12.0624 28.3605 -12.0624 14.7043 10.6127 28.3605 10.6127 -15.0981 GPRESSAVG: 46819500 29.0835 -13.9818 27.6807 -13.4063 17.4702 9.35398 27.7287 13.5822 -13.9816 TIMING: 46819500 CPU: 50651.3, 0.00883978/step Wall: 50651.3, 0.00883979/step, 7.80971 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46819500 1853.2095 10382.5331 6873.3169 90.2909 -67609.6807 -824.6231 0.0000 0.0000 22172.6921 -27062.2612 313.3335 -49234.9533 -26884.9514 310.7721 -311.6382 -293.9044 310777.0411 9.3537 10.8574 LDB: ============= START OF LOAD BALANCING ============== 50655 LDB: ============== END OF LOAD BALANCING =============== 50655 LDB: =============== DONE WITH MIGRATION ================ 50655 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50655.3 LDB: Largest compute 125 load 0.037044 is 12.3% of average load 0.300412 LDB: Average compute 0.011348 is 3.8% of average load 0.300412 LDB: TIME 50655.3 LOAD: AVG 0.300412 MAX 0.322969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50655.3 LOAD: AVG 0.300412 MAX 0.322969 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50655.3 LOAD: AVG 0.300412 MAX 0.318112 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50655.3 LDB: =============== DONE WITH MIGRATION ================ 50655.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46820000 WRITING COORDINATES TO RESTART FILE AT STEP 46820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46820000 170.064 -46.9508 342.834 -46.9508 363.839 105.34 342.834 105.34 -213.772 GPRESSURE: 46820000 163.167 -123.435 362.028 93.2196 170.947 225.945 332.803 -232.353 0.612552 PRESSAVG: 46820000 -34.761 46.7315 -24.4761 46.7315 50.2515 -26.3094 -24.4761 -26.3094 -8.5247 GPRESSAVG: 46820000 -34.2721 47.6679 -24.9159 44.5598 49.3654 -24.4721 -22.2648 -24.6975 -8.62295 TIMING: 46820000 CPU: 50655.7, 0.00889316/step Wall: 50655.7, 0.00889316/step, 7.85562 hours remaining, 3762.992188 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: 46820000 1872.5813 10346.3355 6846.2340 90.1005 -67760.1978 -606.9064 0.0000 0.0000 22021.0115 -27190.8414 311.1900 -49211.8529 -27018.2916 310.8415 106.7103 111.5754 311780.5423 2.3219 2.1568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46820000 PRESSURE: 46820500 135.645 99.478 87.604 99.478 647.098 23.9265 87.604 23.9265 466.354 GPRESSURE: 46820500 92.8966 119.436 230.036 224.18 728.826 36.9632 -32.0035 280.849 498.482 PRESSAVG: 46820500 30.5507 -19.0882 -25.1382 -19.0882 -34.5796 -59.0007 -25.1382 -59.0007 -27.1873 GPRESSAVG: 46820500 31.5745 -20.6367 -23.9869 -17.242 -34.4612 -59.3229 -25.9211 -60.1311 -27.2622 TIMING: 46820500 CPU: 50660.2, 0.00892404/step Wall: 50660.2, 0.00892404/step, 7.88166 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46820500 1807.5100 10391.6833 6832.6460 83.0711 -67756.2507 -474.3282 0.0000 0.0000 21974.1452 -27141.5233 310.5277 -49115.6685 -26967.4216 309.2591 416.3654 440.0679 311777.0463 -10.4054 -10.0497 PRESSURE: 46821000 345.922 -186.494 -283.236 -186.494 357.12 -85.3151 -283.236 -85.3151 -232.977 GPRESSURE: 46821000 274.971 -243.916 -163.343 -226.683 421.979 73.2594 -427.773 -7.96782 -184.966 PRESSAVG: 46821000 12.1013 26.9286 -39.026 26.9286 -20.8455 -120.234 -39.026 -120.234 -7.92205 GPRESSAVG: 46821000 10.4801 26.2704 -39.6534 25.6166 -20.1903 -118.926 -39.8268 -120.382 -10.3958 TIMING: 46821000 CPU: 50664.6, 0.00892454/step Wall: 50664.6, 0.00892454/step, 7.88087 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46821000 1812.2030 10247.3829 6910.5622 75.0626 -67507.4266 -575.6133 0.0000 0.0000 22016.7918 -27021.0374 311.1304 -49037.8293 -26834.6924 309.3785 156.6882 170.6616 312383.3894 -5.5554 -6.7020 LDB: ============= START OF LOAD BALANCING ============== 50669.2 LDB: ============== END OF LOAD BALANCING =============== 50669.2 LDB: =============== DONE WITH MIGRATION ================ 50669.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50669.6 LDB: Largest compute 280 load 0.040222 is 13.4% of average load 0.300575 LDB: Average compute 0.011347 is 3.8% of average load 0.300575 LDB: TIME 50669.6 LOAD: AVG 0.300575 MAX 0.322454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50669.6 LOAD: AVG 0.300575 MAX 0.322454 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50669.6 LOAD: AVG 0.300575 MAX 0.316862 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50669.6 LDB: =============== DONE WITH MIGRATION ================ 50669.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46821500 243.569 50.2693 73.5936 50.2693 6.90038 -858.704 73.5936 -858.704 -91.1963 GPRESSURE: 46821500 282.849 28.3618 145.393 44.4745 23.0363 -889.433 54.5463 -646.528 -106.537 PRESSAVG: 46821500 48.7868 -21.5122 -2.81704 -21.5122 -57.977 -44.884 -2.81704 -44.884 6.78634 GPRESSAVG: 46821500 48.3125 -23.2387 -3.98648 -21.5581 -57.8293 -45.9259 -3.94746 -43.9737 7.47375 TIMING: 46821500 CPU: 50669.1, 0.00889694/step Wall: 50669.1, 0.00889694/step, 7.85525 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46821500 1839.2796 10415.4059 6877.0801 90.4956 -67560.8912 -672.1485 0.0000 0.0000 21829.7545 -27181.0239 308.4873 -49010.7784 -27015.0298 310.5783 53.0912 66.4495 311818.4238 -0.8013 -0.6810 PRESSURE: 46822000 266.776 -68.6403 12.1346 -68.6403 85.3673 -93.8172 12.1346 -93.8172 609.352 GPRESSURE: 46822000 310.593 183.202 183.656 -35.2988 185.063 64.3144 15.7328 -205.24 478.614 PRESSAVG: 46822000 -30.7277 38.7083 -23.8356 38.7083 -9.9726 -79.2947 -23.8356 -79.2947 14.5613 GPRESSAVG: 46822000 -30.6802 39.7652 -22.5512 37.0714 -9.81468 -77.2405 -23.3991 -80.313 12.6015 TIMING: 46822000 CPU: 50673.5, 0.00893514/step Wall: 50673.5, 0.00893514/step, 7.88774 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46822000 1856.4903 10373.3752 6808.4313 83.6834 -67615.9791 -660.2379 0.0000 0.0000 22026.4896 -27127.7471 311.2674 -49154.2367 -26954.8056 310.1219 320.4984 324.7566 311520.5689 -8.7130 -9.2978 PRESSURE: 46822500 258.041 42.1163 -240.785 42.1163 35.1452 58.293 -240.785 58.293 207.059 GPRESSURE: 46822500 190.182 -170.844 -97.2049 93.1403 39.4137 156.965 -383.677 -32.1084 315.578 PRESSAVG: 46822500 -35.7022 32.7508 -33.8197 32.7508 20.385 -33.1632 -33.8197 -33.1632 35.2902 GPRESSAVG: 46822500 -34.5328 33.2392 -34.851 36.4365 17.2946 -33.2581 -34.3733 -34.0855 35.7804 TIMING: 46822500 CPU: 50678, 0.00893117/step Wall: 50678, 0.00893117/step, 7.883 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46822500 1801.5898 10353.9487 6852.8690 93.0108 -67787.3446 -651.3299 0.0000 0.0000 21938.6036 -27398.6526 310.0255 -49337.2562 -27227.6484 309.9513 166.7486 181.7247 310689.3384 6.6577 6.1807 LDB: ============= START OF LOAD BALANCING ============== 50683.5 LDB: ============== END OF LOAD BALANCING =============== 50683.5 LDB: =============== DONE WITH MIGRATION ================ 50683.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50683.9 LDB: Largest compute 111 load 0.038944 is 13.0% of average load 0.300169 LDB: Average compute 0.011358 is 3.8% of average load 0.300169 LDB: TIME 50683.9 LOAD: AVG 0.300169 MAX 0.320671 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50683.9 LOAD: AVG 0.300169 MAX 0.320671 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50683.9 LOAD: AVG 0.300169 MAX 0.31789 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50683.9 LDB: =============== DONE WITH MIGRATION ================ 50683.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46823000 -137.137 299.492 -71.9035 299.492 403.926 -279.152 -71.9035 -279.152 674.32 GPRESSURE: 46823000 -90.9106 180.89 -52.075 207.213 402.465 -227.08 7.04437 -189.706 671.406 PRESSAVG: 46823000 -11.9081 33.0589 -15.3469 33.0589 40.0435 -41.8501 -15.3469 -41.8501 29.7114 GPRESSAVG: 46823000 -15.0236 34.5898 -16.6455 30.2335 40.3418 -42.6749 -12.5923 -41.7087 30.3081 TIMING: 46823000 CPU: 50682.5, 0.00899824/step Wall: 50682.5, 0.00899824/step, 7.94095 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46823000 1869.1784 10295.4113 6839.7537 90.3144 -67503.2106 -725.2483 0.0000 0.0000 21963.1121 -27170.6890 310.3718 -49133.8011 -27003.8323 309.9007 313.7032 327.6533 311064.8890 19.2822 18.5421 PRESSURE: 46823500 -556.752 -408.702 516.72 -408.702 -56.7095 -23.5738 516.72 -23.5738 -1092.52 GPRESSURE: 46823500 -532.996 -392.783 460.267 -480.378 -132.582 -106.781 369.316 61.1236 -903.864 PRESSAVG: 46823500 -25.7196 0.575148 -43.3339 0.575148 30.0372 -68.4969 -43.3339 -68.4969 7.95118 GPRESSAVG: 46823500 -25.3112 1.7546 -44.0863 1.89617 27.0877 -68.3653 -42.8715 -68.909 9.52367 TIMING: 46823500 CPU: 50686.9, 0.00884639/step Wall: 50686.9, 0.00884639/step, 7.80571 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46823500 1862.6497 10377.0438 6836.1658 84.1839 -67521.6243 -730.1984 0.0000 0.0000 21839.6838 -27252.0956 308.6276 -49091.7794 -27088.2587 309.8629 -568.6605 -523.1474 311169.2090 4.0896 3.7667 PRESSURE: 46824000 -527.456 -23.2478 -395.636 -23.2478 -99.8509 -236.284 -395.636 -236.284 350.71 GPRESSURE: 46824000 -542.324 -105.565 -376.666 -49.0293 -49.5089 -240.535 -417.464 -268.14 281.122 PRESSAVG: 46824000 -28.1743 11.746 -40.8248 11.746 18.4861 7.91402 -40.8248 7.91402 -15.8743 GPRESSAVG: 46824000 -28.9439 10.1437 -39.7902 12.1305 18.7112 11.5994 -40.7207 6.87385 -16.743 TIMING: 46824000 CPU: 50691.4, 0.00892577/step Wall: 50691.4, 0.00892577/step, 7.87452 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46824000 1837.3005 10284.3885 6842.0964 74.3709 -67488.0081 -610.8531 0.0000 0.0000 21717.5550 -27343.1498 306.9017 -49060.7049 -27169.3301 309.3107 -92.1992 -103.5703 313324.8961 -8.5208 -8.9919 PRESSURE: 46824500 -418.828 280.918 -320.847 280.918 -71.3929 17.2931 -320.847 17.2931 -155.464 GPRESSURE: 46824500 -353.74 84.59 -354.889 236.363 -128.857 252.853 -409.353 -112.212 -45.8167 PRESSAVG: 46824500 -48.0081 47.9804 -9.52625 47.9804 27.9548 -0.647376 -9.52625 -0.647376 -11.9672 GPRESSAVG: 46824500 -49.1614 49.372 -10.8203 47.9395 28.5686 -2.36735 -8.9157 -0.408 -11.5285 TIMING: 46824500 CPU: 50695.8, 0.00891036/step Wall: 50695.8, 0.00891036/step, 7.85968 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46824500 1824.9495 10355.1956 6828.0836 79.1660 -67834.3944 -564.7479 0.0000 0.0000 22050.1063 -27261.6413 311.6012 -49311.7475 -27087.8154 309.6894 -215.2284 -176.1379 310891.4096 -10.6735 -10.7071 LDB: ============= START OF LOAD BALANCING ============== 50697.8 LDB: ============== END OF LOAD BALANCING =============== 50697.8 LDB: =============== DONE WITH MIGRATION ================ 50697.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50698.1 LDB: Largest compute 2536 load 0.036931 is 12.3% of average load 0.301408 LDB: Average compute 0.011365 is 3.8% of average load 0.301408 LDB: TIME 50698.1 LOAD: AVG 0.301408 MAX 0.328554 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50698.2 LOAD: AVG 0.301408 MAX 0.328554 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50698.2 LOAD: AVG 0.301408 MAX 0.317621 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50698.2 LDB: =============== DONE WITH MIGRATION ================ 50698.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46825000 WRITING COORDINATES TO RESTART FILE AT STEP 46825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46825000 -490.36 91.1516 -38.586 91.1516 -100.605 -60.7942 -38.586 -60.7942 -380.301 GPRESSURE: 46825000 -327.026 258.601 102.825 204.887 -200.757 45.6563 -178.747 -8.16367 -421.297 PRESSAVG: 46825000 -0.649869 -7.75161 -21.2897 -7.75161 -24.6538 -20.2994 -21.2897 -20.2994 -1.04036 GPRESSAVG: 46825000 -1.16175 -8.11363 -20.8139 -9.57924 -25.1425 -19.4258 -22.6184 -21.0719 0.0883579 TIMING: 46825000 CPU: 50700.3, 0.0089423/step Wall: 50700.3, 0.0089423/step, 7.88661 hours remaining, 3762.992188 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: 46825000 1819.8837 10391.0745 6834.8060 84.5657 -67516.5184 -913.6044 0.0000 0.0000 21975.3026 -27324.4902 310.5441 -49299.7928 -27146.5507 309.1806 -323.7552 -316.3600 311268.7982 -8.7813 -8.7386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46825000 PRESSURE: 46825500 -678.716 404.781 -36.3799 404.781 -477.11 479.047 -36.3799 479.047 -290.644 GPRESSURE: 46825500 -642.146 409.123 119.848 352.946 -391.66 359.306 37.6248 185.089 -309.979 PRESSAVG: 46825500 -36.6242 -31.6768 65.2311 -31.6768 66.8065 8.3412 65.2311 8.3412 -7.34046 GPRESSAVG: 46825500 -37.8964 -31.1765 64.8017 -30.3658 66.4371 9.21777 61.9131 8.52409 -5.78139 TIMING: 46825500 CPU: 50704.8, 0.00890742/step Wall: 50704.8, 0.00890742/step, 7.85461 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46825500 1895.6542 10353.8890 6845.9249 85.5157 -67650.5362 -768.0085 0.0000 0.0000 21721.2646 -27516.2963 306.9542 -49237.5609 -27349.1772 308.1818 -482.1568 -447.9284 310594.9972 7.6140 7.5864 PRESSURE: 46826000 238.112 -140.378 -190.412 -140.378 -38.6393 -238.583 -190.412 -238.583 187.014 GPRESSURE: 46826000 233.037 -180.819 -229.1 -107.522 -20.9932 -132.787 -304.8 -12.5188 176.575 PRESSAVG: 46826000 -32.1839 -18.7408 10.902 -18.7408 -6.79359 12.6248 10.902 12.6248 18.2277 GPRESSAVG: 46826000 -33.0216 -18.5182 8.83669 -18.2761 -6.59404 11.2409 10.7403 13.3599 17.5024 TIMING: 46826000 CPU: 50709.2, 0.00888606/step Wall: 50709.2, 0.00888606/step, 7.83454 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46826000 1816.1954 10289.6648 6880.8424 77.0926 -67903.2953 -481.2930 0.0000 0.0000 21780.9817 -27539.8114 307.7981 -49320.7931 -27374.7435 307.5160 128.8290 129.5394 311509.9166 -6.9166 -7.3711 LDB: ============= START OF LOAD BALANCING ============== 50712.1 LDB: ============== END OF LOAD BALANCING =============== 50712.1 LDB: =============== DONE WITH MIGRATION ================ 50712.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50712.4 LDB: Largest compute 2597 load 0.036820 is 12.2% of average load 0.302628 LDB: Average compute 0.011409 is 3.8% of average load 0.302628 LDB: TIME 50712.4 LOAD: AVG 0.302628 MAX 0.32352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50712.4 LOAD: AVG 0.302628 MAX 0.32352 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50712.4 LOAD: AVG 0.302628 MAX 0.320715 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50712.4 LDB: =============== DONE WITH MIGRATION ================ 50712.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46826500 -199.477 -32.981 -33.5905 -32.981 -697.278 -13.6542 -33.5905 -13.6542 -562.699 GPRESSURE: 46826500 -400.479 -155.712 -23.8304 -104.392 -576.057 -15.0944 -47.4147 45.4237 -513.393 PRESSAVG: 46826500 -95.0948 -34.1246 18.6022 -34.1246 68.0436 14.5483 18.6022 14.5483 40.1644 GPRESSAVG: 46826500 -93.5097 -34.6773 18.2984 -35.3867 68.8863 14.2692 18.3584 12.2163 40.2372 TIMING: 46826500 CPU: 50713.7, 0.00896848/step Wall: 50713.7, 0.00896848/step, 7.90597 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46826500 1886.0192 10341.2390 6910.7645 98.1342 -67532.2321 -770.7193 0.0000 0.0000 21784.4925 -27282.3020 307.8477 -49066.7945 -27108.2821 309.3763 -486.4846 -496.6430 311522.0279 4.3710 5.2046 PRESSURE: 46827000 221.403 305.128 -461.21 305.128 -337.767 106.757 -461.21 106.757 15.7944 GPRESSURE: 46827000 243.389 280.586 -394.766 405.716 -407.989 213.855 -361.647 -45.3804 93.4712 PRESSAVG: 46827000 -57.1653 5.7011 6.3423 5.7011 60.2196 67.861 6.3423 67.861 18.1497 GPRESSAVG: 46827000 -57.5403 6.58907 5.10634 5.59046 62.0351 65.7391 6.24505 67.7208 18.4334 TIMING: 46827000 CPU: 50718.1, 0.00886248/step Wall: 50718.1, 0.00886248/step, 7.81129 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46827000 1845.9685 10395.9262 6938.2702 85.7421 -67796.7753 -534.5290 0.0000 0.0000 21833.4397 -27231.9576 308.5394 -49065.3974 -27067.3083 310.6107 -33.5232 -23.7095 310804.8194 7.0680 7.6428 PRESSURE: 46827500 -458.102 49.6448 -366.685 49.6448 -387.175 230.138 -366.685 230.138 404.865 GPRESSURE: 46827500 -308.49 114.168 -274.807 255.903 -274.854 382.156 -180.029 101.383 196.537 PRESSAVG: 46827500 -54.7001 -19.2481 -5.06315 -19.2481 -5.63031 -24.7455 -5.06315 -24.7455 15.8147 GPRESSAVG: 46827500 -54.0281 -20.3055 -5.01715 -17.5037 -4.91366 -23.8901 -3.199 -23.1093 15.4027 TIMING: 46827500 CPU: 50722.6, 0.00889803/step Wall: 50722.6, 0.00889803/step, 7.84139 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46827500 1878.2511 10296.9876 6796.0450 90.6021 -67509.6297 -848.6764 0.0000 0.0000 21946.9224 -27349.4978 310.1430 -49296.4202 -27172.4231 309.1231 -146.8040 -128.9358 310583.7518 -14.8386 -14.5130 LDB: ============= START OF LOAD BALANCING ============== 50726.3 LDB: ============== END OF LOAD BALANCING =============== 50726.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50726.3 LDB: ============= START OF LOAD BALANCING ============== 50726.6 LDB: Largest compute 280 load 0.041361 is 13.7% of average load 0.300920 LDB: Average compute 0.011378 is 3.8% of average load 0.300920 LDB: TIME 50726.7 LOAD: AVG 0.30092 MAX 0.321813 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50726.7 LOAD: AVG 0.30092 MAX 0.321813 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50726.7 LOAD: AVG 0.30092 MAX 0.317506 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50726.7 LDB: =============== DONE WITH MIGRATION ================ 50726.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46828000 -77.3939 -298.333 -68.2454 -298.333 -319.774 -61.4012 -68.2454 -61.4012 148.321 GPRESSURE: 46828000 -164.319 -281.98 -148.066 -181.02 -172.825 -222.135 -250.789 -50.8526 155.047 PRESSAVG: 46828000 9.04308 27.304 -30.6766 27.304 26.7063 -33.7636 -30.6766 -33.7636 8.80123 GPRESSAVG: 46828000 10.0196 27.7393 -31.174 26.515 26.8484 -33.466 -32.6353 -35.2697 9.15855 TIMING: 46828000 CPU: 50727, 0.00890695/step Wall: 50727, 0.00890695/step, 7.84802 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46828000 1854.3841 10378.7487 6847.0744 86.2612 -67392.4512 -801.5610 0.0000 0.0000 21957.0490 -27070.4948 310.2861 -49027.5438 -26903.1019 310.2806 -82.9487 -60.6989 310975.6514 14.8502 15.3422 PRESSURE: 46828500 -532.165 -98.3877 -372.411 -98.3877 -110.197 -193.548 -372.411 -193.548 291.143 GPRESSURE: 46828500 -410.051 7.16644 -289.136 -43.818 -129.462 -210.84 -450.847 -264.716 262.311 PRESSAVG: 46828500 -74.846 50.5494 -8.73012 50.5494 80.044 -23.0831 -8.73012 -23.0831 9.6405 GPRESSAVG: 46828500 -75.387 50.7234 -9.33938 50.6113 82.5337 -24.4205 -6.17803 -22.6037 9.90446 TIMING: 46828500 CPU: 50731.5, 0.00896292/step Wall: 50731.5, 0.00896292/step, 7.89608 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46828500 1815.3209 10465.7107 6919.9903 84.7487 -67488.1017 -717.5788 0.0000 0.0000 22022.4081 -26897.5018 311.2098 -48919.9099 -26724.5882 311.6439 -117.0730 -92.4010 311964.5470 4.9462 5.6837 PRESSURE: 46829000 -546.753 266.925 -372.472 266.925 -255.951 -155.183 -372.472 -155.183 -101.863 GPRESSURE: 46829000 -404.328 368.35 -350.317 176.575 -394.953 -291.92 -317.488 71.0496 -1.81218 PRESSAVG: 46829000 -48.7118 4.835 21.6968 4.835 13.8372 -5.60002 21.6968 -5.60002 -12.8594 GPRESSAVG: 46829000 -48.239 5.27193 22.3883 5.9614 14.2779 -7.35226 22.1532 -5.87108 -12.3417 TIMING: 46829000 CPU: 50736, 0.00890641/step Wall: 50736, 0.00890641/step, 7.84506 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46829000 1877.6832 10352.5868 6854.4125 87.3208 -67597.7494 -712.3510 0.0000 0.0000 22014.8824 -27123.2147 311.1034 -49138.0971 -26957.1891 311.4452 -301.5221 -267.0308 311045.5459 -15.9113 -15.4343 LDB: ============= START OF LOAD BALANCING ============== 50740.6 LDB: ============== END OF LOAD BALANCING =============== 50740.6 LDB: =============== DONE WITH MIGRATION ================ 50740.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50740.9 LDB: Largest compute 280 load 0.039436 is 13.1% of average load 0.300317 LDB: Average compute 0.011377 is 3.8% of average load 0.300317 LDB: TIME 50740.9 LOAD: AVG 0.300317 MAX 0.328129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50741 LOAD: AVG 0.300317 MAX 0.328129 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50741 LOAD: AVG 0.300317 MAX 0.318006 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50741 LDB: =============== DONE WITH MIGRATION ================ 50741 Info: useSync: 1 useProxySync: 0 PRESSURE: 46829500 895.118 12.1054 -83.1273 12.1054 -227.54 206.748 -83.1273 206.748 -120.782 GPRESSURE: 46829500 738.327 -180.887 53.3659 132.789 -50.079 328.267 -37.8392 17.7712 -63.0584 PRESSAVG: 46829500 8.28919 -9.36597 5.7381 -9.36597 -31.8881 32.2015 5.7381 32.2015 41.2015 GPRESSAVG: 46829500 8.69583 -10.6398 4.53921 -11.0669 -33.1058 33.6101 7.5697 32.3115 40.1873 TIMING: 46829500 CPU: 50740.4, 0.00892099/step Wall: 50740.4, 0.00892099/step, 7.85667 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46829500 1862.1660 10253.8010 6862.6295 78.0235 -67760.3061 -554.5151 0.0000 0.0000 22045.7408 -27212.4604 311.5395 -49258.2012 -27037.3386 310.8460 182.2650 208.3965 311040.7258 5.8675 5.2591 WRITING COORDINATES TO DCD FILE AT STEP 46830000 WRITING COORDINATES TO RESTART FILE AT STEP 46830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46830000 510.52 155.081 211.325 155.081 117.981 385.449 211.325 385.449 439.942 GPRESSURE: 46830000 470.75 226.673 148.822 114.326 231.149 420.982 355.259 283.916 384.852 PRESSAVG: 46830000 -32.185 59.2206 49.9554 59.2206 62.6366 -57.4376 49.9554 -57.4376 3.71161 GPRESSAVG: 46830000 -32.6329 62.0071 50.821 57.8497 63.0459 -57.1243 50.1836 -57.8345 5.32259 TIMING: 46830000 CPU: 50744.9, 0.00890365/step Wall: 50744.9, 0.00890365/step, 7.84016 hours remaining, 3762.992188 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: 46830000 1869.8474 10283.8508 6891.4413 90.3096 -67817.3301 -624.9934 0.0000 0.0000 22009.9580 -27296.9165 311.0338 -49306.8744 -27118.6778 310.8657 356.1477 362.2502 310616.5033 11.3877 11.9119 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46830000 PRESSURE: 46830500 748.807 102.584 -52.999 102.584 -280.443 296.459 -52.999 296.459 -674.074 GPRESSURE: 46830500 644.06 29.4347 -18.8615 7.36955 -227.768 321.281 -3.66367 226.028 -577.549 PRESSAVG: 46830500 -32.2705 3.80217 20.2064 3.80217 16.5348 80.2062 20.2064 80.2062 -7.38696 GPRESSAVG: 46830500 -32.7892 4.64339 20.6035 5.11236 17.4281 79.316 22.6449 81.07 -6.49982 TIMING: 46830500 CPU: 50749.3, 0.00890532/step Wall: 50749.3, 0.00890532/step, 7.84039 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46830500 1880.0346 10425.4054 6846.3389 74.9770 -67651.0259 -849.8014 0.0000 0.0000 22023.3356 -27250.7359 311.2229 -49274.0715 -27078.8407 309.4410 -68.5701 -53.7525 309855.0766 -7.7076 -7.2870 LDB: ============= START OF LOAD BALANCING ============== 50754.8 LDB: ============== END OF LOAD BALANCING =============== 50754.8 LDB: =============== DONE WITH MIGRATION ================ 50754.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50755.2 LDB: Largest compute 2616 load 0.039781 is 13.2% of average load 0.300483 LDB: Average compute 0.011383 is 3.8% of average load 0.300483 LDB: TIME 50755.2 LOAD: AVG 0.300483 MAX 0.33114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50755.2 LOAD: AVG 0.300483 MAX 0.33114 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50755.2 LOAD: AVG 0.300483 MAX 0.318226 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50755.2 LDB: =============== DONE WITH MIGRATION ================ 50755.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46831000 -297.102 83.026 509.084 83.026 -139.545 143.948 509.084 143.948 -311.008 GPRESSURE: 46831000 -291.386 40.2471 453.428 19.1237 -146.029 12.6616 333.688 202.481 -330.308 PRESSAVG: 46831000 5.7553 9.9992 -10.7053 9.9992 25.4275 6.28539 -10.7053 6.28539 -3.2704 GPRESSAVG: 46831000 5.5843 7.2298 -11.1743 8.88869 27.2639 7.11685 -10.6338 5.32168 -3.61492 TIMING: 46831000 CPU: 50753.8, 0.00890915/step Wall: 50753.8, 0.00890915/step, 7.84252 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46831000 1864.4957 10383.4745 6912.5500 89.9330 -67892.0891 -586.3876 0.0000 0.0000 22036.6004 -27191.4230 311.4103 -49228.0235 -27015.8265 310.4286 -249.2182 -255.9077 309780.0284 9.3041 9.7444 PRESSURE: 46831500 -133.969 -314.82 104.136 -314.82 100.211 -35.7437 104.136 -35.7437 -3.31202 GPRESSURE: 46831500 -107.396 -366.924 165.867 -174.615 177.274 -174.824 189.911 -317.267 -14.2984 PRESSAVG: 46831500 -6.09274 -61.5564 -51.6879 -61.5564 -16.2669 -0.318346 -51.6879 -0.318346 3.95612 GPRESSAVG: 46831500 -7.92022 -63.7147 -50.4921 -60.9152 -18.6335 -0.539913 -51.1161 1.11784 6.66713 TIMING: 46831500 CPU: 50758.2, 0.00888984/step Wall: 50758.2, 0.00888984/step, 7.82429 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46831500 1884.4123 10287.7136 6902.0972 86.8538 -67797.4212 -656.7608 0.0000 0.0000 21962.0018 -27331.1032 310.3561 -49293.1050 -27164.3396 310.3613 -12.3565 18.5265 309390.3594 -6.1345 -6.6288 PRESSURE: 46832000 -255.268 -27.0066 -12.8846 -27.0066 -63.8482 124.134 -12.8846 124.134 -152.747 GPRESSURE: 46832000 -93.693 -68.527 16.0668 -89.6741 -64.035 226.108 45.4619 -24.6377 -225.184 PRESSAVG: 46832000 43.4098 -18.4916 61.8223 -18.4916 -55.9227 15.6569 61.8223 15.6569 36.8941 GPRESSAVG: 46832000 43.8073 -17.6211 61.9789 -19.237 -57.9721 16.2589 60.9664 18.1487 33.7234 TIMING: 46832000 CPU: 50762.7, 0.00889699/step Wall: 50762.7, 0.00889699/step, 7.82935 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46832000 1864.1901 10465.7811 6916.5149 75.8185 -67739.8033 -631.3759 0.0000 0.0000 22040.9053 -27007.9693 311.4712 -49048.8746 -26836.0957 310.6653 -157.2878 -127.6373 310854.6140 8.1271 6.5195 PRESSURE: 46832500 -452.24 -113.381 182.357 -113.381 73.4736 -611.547 182.357 -611.547 -58.0967 GPRESSURE: 46832500 -261.449 -191.051 128.409 -236.635 -29.7963 -482.764 83.3127 -548.208 -171.908 PRESSAVG: 46832500 13.2398 25.7406 34.9845 25.7406 -50.639 -22.0957 34.9845 -22.0957 -11.8898 GPRESSAVG: 46832500 14.5107 26.5676 37.066 25.785 -51.3187 -20.5219 33.4666 -20.1339 -11.4057 TIMING: 46832500 CPU: 50767.1, 0.00884547/step Wall: 50767.1, 0.00884547/step, 7.78279 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46832500 1829.1001 10382.7518 6931.9551 81.7694 -67633.1254 -754.4477 0.0000 0.0000 22111.4842 -27050.5125 312.4685 -49161.9967 -26873.5705 311.8940 -145.6210 -154.3846 311840.1021 -16.4297 -16.0712 LDB: ============= START OF LOAD BALANCING ============== 50769 LDB: ============== END OF LOAD BALANCING =============== 50769 LDB: =============== DONE WITH MIGRATION ================ 50769 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50769.4 LDB: Largest compute 280 load 0.040576 is 13.5% of average load 0.299951 LDB: Average compute 0.011309 is 3.8% of average load 0.299951 LDB: TIME 50769.4 LOAD: AVG 0.299951 MAX 0.325899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50769.4 LOAD: AVG 0.299951 MAX 0.325899 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50769.4 LOAD: AVG 0.299951 MAX 0.317508 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50769.4 LDB: =============== DONE WITH MIGRATION ================ 50769.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46833000 -146.932 -104.88 296.088 -104.88 -244.558 -128.51 296.088 -128.51 -63.1442 GPRESSURE: 46833000 7.45906 -141.318 283.132 -139.954 -307.798 -21.4935 210.842 -237.721 -143.588 PRESSAVG: 46833000 -35.2395 -12.9402 -16.6417 -12.9402 -22.7241 14.9593 -16.6417 14.9593 -12.9381 GPRESSAVG: 46833000 -33.8062 -14.1272 -16.3183 -12.8675 -21.1477 15.3964 -16.2141 13.5805 -12.7932 TIMING: 46833000 CPU: 50771.6, 0.00891627/step Wall: 50771.6, 0.00891627/step, 7.84384 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46833000 1867.1225 10265.9241 6849.8551 75.6756 -67732.3733 -822.8894 0.0000 0.0000 22217.9417 -27278.7437 313.9730 -49496.6854 -27089.2977 310.6226 -151.5447 -147.9756 310483.9606 -23.6339 -22.5824 PRESSURE: 46833500 -741.937 -534.277 343.019 -534.277 -565.923 -12.5249 343.019 -12.5249 237.887 GPRESSURE: 46833500 -652.154 -421.131 478.92 -660.043 -507.63 -18.0075 285.426 -240.096 123.336 PRESSAVG: 46833500 -9.04478 -37.1429 -33.4135 -37.1429 25.126 59.0476 -33.4135 59.0476 -32.5449 GPRESSAVG: 46833500 -8.53552 -38.2269 -34.696 -38.4901 23.5101 59.6345 -32.8514 56.4932 -32.0231 TIMING: 46833500 CPU: 50776, 0.00892755/step Wall: 50776, 0.00892755/step, 7.85252 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46833500 1831.3844 10217.7202 6902.5408 70.6268 -67513.5069 -872.0117 0.0000 0.0000 21901.1238 -27462.1226 309.4958 -49363.2464 -27292.6056 309.5892 -356.6578 -345.4826 310395.4854 -5.4879 -5.6829 PRESSURE: 46834000 50.842 254.866 45.775 254.866 390.934 171.512 45.775 171.512 -20.9339 GPRESSURE: 46834000 62.2578 58.6387 17.7416 42.2381 190.345 122.755 -8.88942 131.789 226.555 PRESSAVG: 46834000 -10.7834 -51.1831 23.2958 -51.1831 13.5021 40.7486 23.2958 40.7486 -27.5538 GPRESSAVG: 46834000 -10.2691 -52.6866 23.5834 -50.0065 11.8315 41.0069 22.5718 42.9739 -27.8393 TIMING: 46834000 CPU: 50780.5, 0.00888385/step Wall: 50780.5, 0.00888385/step, 7.81286 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46834000 1859.2507 10270.2412 6897.8399 91.0007 -67566.1464 -712.5864 0.0000 0.0000 21987.5593 -27172.8411 310.7173 -49160.4004 -27010.6638 308.5100 140.2808 159.7194 311099.1541 -8.2784 -8.7589 LDB: ============= START OF LOAD BALANCING ============== 50783.3 LDB: ============== END OF LOAD BALANCING =============== 50783.3 LDB: =============== DONE WITH MIGRATION ================ 50783.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50783.7 LDB: Largest compute 114 load 0.037553 is 12.5% of average load 0.300014 LDB: Average compute 0.011320 is 3.8% of average load 0.300014 LDB: TIME 50783.7 LOAD: AVG 0.300014 MAX 0.325897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50783.7 LOAD: AVG 0.300014 MAX 0.325897 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50783.7 LOAD: AVG 0.300014 MAX 0.317801 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50783.7 LDB: =============== DONE WITH MIGRATION ================ 50783.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46834500 3.10923 10.611 -523.903 10.611 -82.649 -104.187 -523.903 -104.187 98.7486 GPRESSURE: 46834500 6.70819 199.533 -693.22 12.2555 -49.4908 97.9357 -373.884 -152.146 149.382 PRESSAVG: 46834500 -39.9809 -29.2597 -55.5623 -29.2597 1.15626 -19.5008 -55.5623 -19.5008 -14.3277 GPRESSAVG: 46834500 -40.4183 -30.8171 -57.9366 -28.3055 -0.444969 -18.8551 -53.8093 -19.6768 -14.6484 TIMING: 46834500 CPU: 50785, 0.00898539/step Wall: 50785, 0.00898539/step, 7.9009 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46834500 1907.8605 10306.5779 6882.1256 82.4454 -67597.7188 -760.7633 0.0000 0.0000 22099.2215 -27080.2511 312.2953 -49179.4726 -26906.3099 310.6725 6.4030 35.5330 310195.0624 -17.7174 -18.5039 WRITING COORDINATES TO DCD FILE AT STEP 46835000 WRITING COORDINATES TO RESTART FILE AT STEP 46835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46835000 33.9244 -294.196 -89.5397 -294.196 267.103 -309.626 -89.5397 -309.626 432.763 GPRESSURE: 46835000 -23.9248 -113.85 -82.5295 -239.611 391.154 -298.698 177.815 -103.407 491.593 PRESSAVG: 46835000 51.2348 -90.1122 -0.0941353 -90.1122 -49.9509 -26.6147 -0.0941352 -26.6147 -6.3887 GPRESSAVG: 46835000 49.7567 -89.4842 2.24424 -89.0673 -48.493 -28.3647 -0.0560195 -25.8024 -7.53537 TIMING: 46835000 CPU: 50789.5, 0.00898651/step Wall: 50789.5, 0.00898651/step, 7.90064 hours remaining, 3762.992188 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: 46835000 1828.4181 10247.9809 6842.5360 76.5242 -67536.2045 -648.4459 0.0000 0.0000 21942.5864 -27246.6047 310.0818 -49189.1911 -27066.7674 310.0360 244.5967 286.2740 310010.0407 -1.7016 -2.0906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46835000 PRESSURE: 46835500 323.921 187.918 -111.631 187.918 183.647 298.138 -111.631 298.138 -376.592 GPRESSURE: 46835500 384.34 121.413 -97.8739 269.146 200.355 399.006 4.74437 278.254 -407.232 PRESSAVG: 46835500 -47.7127 -7.11541 -36.6342 -7.11541 7.22002 35.2318 -36.6342 35.2318 -26.1949 GPRESSAVG: 46835500 -44.7846 -7.39091 -36.2742 -8.84137 7.55119 37.1348 -35.8787 34.302 -26.0652 TIMING: 46835500 CPU: 50793.9, 0.00895363/step Wall: 50793.9, 0.00895363/step, 7.87049 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46835500 1844.4903 10502.5668 6866.1263 89.1673 -67883.4487 -619.0619 0.0000 0.0000 21958.0132 -27242.1468 310.2998 -49200.1600 -27069.7095 310.3028 43.6586 59.1545 311008.8578 -22.2292 -21.0995 LDB: ============= START OF LOAD BALANCING ============== 50797.7 LDB: ============== END OF LOAD BALANCING =============== 50797.7 LDB: =============== DONE WITH MIGRATION ================ 50797.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50798 LDB: Largest compute 280 load 0.038333 is 12.7% of average load 0.300874 LDB: Average compute 0.011373 is 3.8% of average load 0.300874 LDB: TIME 50798 LOAD: AVG 0.300874 MAX 0.328315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50798 LOAD: AVG 0.300874 MAX 0.328315 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50798 LOAD: AVG 0.300874 MAX 0.318176 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50798 LDB: =============== DONE WITH MIGRATION ================ 50798 Info: useSync: 1 useProxySync: 0 PRESSURE: 46836000 -222.474 100.2 -69.9854 100.2 135.94 59.121 -69.9854 59.121 -81.5054 GPRESSURE: 46836000 -269.519 -59.5284 -8.418 -41.8055 267.133 78.8001 122.992 82.8297 -84.8447 PRESSAVG: 46836000 -21.5247 -37.3138 -45.2997 -37.3138 39.4614 14.099 -45.2997 14.099 25.6863 GPRESSAVG: 46836000 -20.1011 -36.8125 -46.1019 -36.8713 38.6201 13.2434 -43.5804 13.0497 27.782 TIMING: 46836000 CPU: 50798.4, 0.00897798/step Wall: 50798.4, 0.00897798/step, 7.89064 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46836000 1917.8968 10377.2611 6837.0900 86.4964 -68220.0843 -405.0605 0.0000 0.0000 21777.7639 -27628.6366 307.7526 -49406.4005 -27456.3107 308.9782 -56.0131 -29.0769 309475.5697 14.5410 15.4337 PRESSURE: 46836500 114.924 -115.158 -287.251 -115.158 32.2769 133.881 -287.251 133.881 1144.68 GPRESSURE: 46836500 143.144 -96.3379 -323.122 -147.098 11.0204 128.978 -414.097 -3.00967 1169.29 PRESSAVG: 46836500 3.18926 27.9775 3.12771 27.9775 40.5611 10.3795 3.12771 10.3795 9.15967 GPRESSAVG: 46836500 3.381 27.8381 2.80517 28.154 39.6357 12.3649 3.67746 8.34596 9.67544 TIMING: 46836500 CPU: 50802.9, 0.00892141/step Wall: 50802.9, 0.00892141/step, 7.83969 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46836500 1869.2693 10490.1120 6866.5713 87.3613 -67877.5570 -562.8807 0.0000 0.0000 21893.2897 -27233.8342 309.3851 -49127.1239 -27056.7772 309.2082 430.6282 441.1498 310667.9785 17.6367 17.5641 PRESSURE: 46837000 -285.037 -104.532 -269.944 -104.532 -711.823 53.4129 -269.944 53.4129 376.175 GPRESSURE: 46837000 -164.206 -282.266 -219.382 -64.1755 -664.186 13.8146 -227.091 22.232 280.312 PRESSAVG: 46837000 -27.6599 -48.8159 -12.4623 -48.8159 47.223 -24.3572 -12.4623 -24.3572 34.6378 GPRESSAVG: 46837000 -28.7939 -47.9571 -13.8506 -45.9683 48.0929 -24.5495 -12.1678 -22.6916 35.2869 TIMING: 46837000 CPU: 50807.4, 0.00897987/step Wall: 50807.4, 0.00897988/step, 7.88982 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46837000 1883.4104 10337.1823 6845.5839 87.9603 -67671.7040 -811.9160 0.0000 0.0000 21900.5429 -27428.9403 309.4876 -49329.4831 -27259.4293 310.1529 -206.8947 -182.6936 310585.0185 18.0669 18.1953 LDB: ============= START OF LOAD BALANCING ============== 50812 LDB: ============== END OF LOAD BALANCING =============== 50812 LDB: =============== DONE WITH MIGRATION ================ 50812 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50812.4 LDB: Largest compute 280 load 0.035886 is 11.9% of average load 0.300305 LDB: Average compute 0.011368 is 3.8% of average load 0.300305 LDB: TIME 50812.4 LOAD: AVG 0.300305 MAX 0.322214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50812.4 LOAD: AVG 0.300305 MAX 0.322214 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50812.4 LOAD: AVG 0.300305 MAX 0.31772 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50812.4 LDB: =============== DONE WITH MIGRATION ================ 50812.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46837500 -770.113 -24.6586 -14.8511 -24.6586 -9.06672 413.08 -14.8511 413.08 246.203 GPRESSURE: 46837500 -661.468 -2.27326 -57.8327 -293.185 61.9434 499.186 103.437 364.141 173.46 PRESSAVG: 46837500 -57.001 -37.1123 -52.0727 -37.1123 30.5179 21.9399 -52.0727 21.9399 18.5318 GPRESSAVG: 46837500 -55.6454 -38.4688 -53.3938 -39.0673 29.9358 24.2795 -52.6216 21.208 17.9324 TIMING: 46837500 CPU: 50811.8, 0.00895407/step Wall: 50811.8, 0.00895407/step, 7.8659 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46837500 1855.7262 10260.6208 6868.5869 69.2822 -67959.2150 -606.9400 0.0000 0.0000 21742.8535 -27769.0854 307.2592 -49511.9389 -27600.9837 307.9354 -177.6588 -142.0215 309940.9835 -2.6504 -2.5924 PRESSURE: 46838000 -825.714 -36.4893 -4.20244 -36.4893 -338.24 54.4546 -4.20244 54.4546 -809.438 GPRESSURE: 46838000 -676.339 1.30527 -107.102 -23.6505 -467.589 -88.2023 48.7738 74.0961 -727.4 PRESSAVG: 46838000 -49.6102 -17.1484 0.148908 -17.1484 35.5239 54.6108 0.148908 54.6108 -15.402 GPRESSAVG: 46838000 -50.5113 -16.5666 0.119925 -15.5887 34.6701 55.207 0.194708 55.7797 -12.8904 TIMING: 46838000 CPU: 50816.3, 0.00891455/step Wall: 50816.3, 0.00891455/step, 7.82994 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46838000 1887.4456 10367.3048 6872.1314 85.5646 -67906.3468 -605.6490 0.0000 0.0000 21581.7351 -27717.8143 304.9824 -49299.5494 -27540.7212 307.2687 -657.7975 -623.7759 310009.6633 -9.8294 -9.5772 PRESSURE: 46838500 -148.611 -212.049 405.831 -212.049 -253.172 -235.59 405.831 -235.59 -384.344 GPRESSURE: 46838500 -101.854 -94.8181 314.181 -124.089 -225.359 -215.89 126.783 117.829 -321.881 PRESSAVG: 46838500 -18.9987 -17.4987 25.0925 -17.4987 67.1584 99.7182 25.0925 99.7182 -0.614512 GPRESSAVG: 46838500 -20.3883 -18.9608 25.3154 -19.7158 67.7895 99.9674 25.9015 100.328 1.23461 TIMING: 46838500 CPU: 50820.7, 0.00886681/step Wall: 50820.7, 0.00886681/step, 7.78679 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46838500 1903.6228 10364.8106 6862.0629 83.6040 -67510.9654 -796.2472 0.0000 0.0000 21920.6314 -27172.4808 309.7715 -49093.1122 -27002.5325 308.5113 -262.0421 -216.3648 312166.6246 15.8484 16.2119 LDB: ============= START OF LOAD BALANCING ============== 50826.2 LDB: ============== END OF LOAD BALANCING =============== 50826.2 LDB: =============== DONE WITH MIGRATION ================ 50826.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50826.6 LDB: Largest compute 280 load 0.037136 is 12.3% of average load 0.301230 LDB: Average compute 0.011387 is 3.8% of average load 0.301230 LDB: TIME 50826.6 LOAD: AVG 0.30123 MAX 0.321517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50826.6 LOAD: AVG 0.30123 MAX 0.321517 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50826.6 LOAD: AVG 0.30123 MAX 0.318896 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50826.6 LDB: =============== DONE WITH MIGRATION ================ 50826.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46839000 -506.405 -3.57843 215.739 -3.57843 -510.522 358.34 215.739 358.34 -8.21065 GPRESSURE: 46839000 -492.857 4.33886 230.445 8.46003 -423.581 356.824 452.478 228.681 -70.416 PRESSAVG: 46839000 -22.6059 -70.4996 -4.01407 -70.4996 48.6127 30.1746 -4.01407 30.1746 23.2179 GPRESSAVG: 46839000 -23.0951 -70.3287 -2.39285 -72.3313 47.896 28.2442 -5.60528 30.549 24.0832 TIMING: 46839000 CPU: 50825.2, 0.00891091/step Wall: 50825.2, 0.00891091/step, 7.82427 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46839000 1887.2349 10442.7922 6887.8592 74.0626 -67565.9887 -592.5109 0.0000 0.0000 21663.3624 -27203.1883 306.1359 -48866.5507 -27033.2520 310.0005 -341.7128 -328.9513 311653.4342 16.4082 16.2947 PRESSURE: 46839500 763.556 68.5243 -278.895 68.5243 99.5396 -256.452 -278.895 -256.452 121.731 GPRESSURE: 46839500 714.912 84.0111 -123.549 -161.378 194.865 -216.853 -148.186 -154.612 90.0731 PRESSAVG: 46839500 -4.87443 -70.6198 -57.3603 -70.6198 7.37068 48.0589 -57.3603 48.0589 -39.4435 GPRESSAVG: 46839500 -5.2559 -71.2666 -55.6177 -73.8101 8.30812 48.5803 -58.2098 48.5263 -39.2711 TIMING: 46839500 CPU: 50829.6, 0.00882504/step Wall: 50829.6, 0.00882504/step, 7.74765 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46839500 1829.8282 10393.6465 6861.3411 97.6944 -67685.8731 -509.8035 0.0000 0.0000 21906.0136 -27107.1528 309.5649 -49013.1664 -26921.7036 309.6787 328.2755 333.2836 311797.4829 -12.3157 -12.0730 WRITING COORDINATES TO DCD FILE AT STEP 46840000 WRITING COORDINATES TO RESTART FILE AT STEP 46840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46840000 -466.305 144.028 -125.555 144.028 -385.334 -96.3535 -125.555 -96.3535 -530.938 GPRESSURE: 46840000 -324.298 -178.178 -304.651 278.639 -536.584 -92.4483 -44.501 -67.2026 -416.673 PRESSAVG: 46840000 -101.059 -84.0377 -6.17217 -84.0377 64.5565 98.6458 -6.17217 98.6458 17.5694 GPRESSAVG: 46840000 -98.9073 -82.2327 -6.91223 -83.6642 63.2053 100.414 -7.78015 99.0361 17.1634 TIMING: 46840000 CPU: 50834, 0.00888666/step Wall: 50834, 0.00888666/step, 7.80051 hours remaining, 3762.992188 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: 46840000 1897.9267 10463.4947 6808.7997 94.4700 -67541.5475 -771.2622 0.0000 0.0000 21831.8405 -27216.2781 308.5168 -49048.1186 -27060.7466 310.1123 -460.8589 -425.8515 312298.3928 -6.3111 -6.1795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46840000 PRESSURE: 46840500 450.843 80.7327 84.6163 80.7327 -144.449 -67.9144 84.6163 -67.9144 466.131 GPRESSURE: 46840500 288.385 154.169 1.89261 179.803 68.6001 -74.3312 -10.8323 -45.7833 397.59 PRESSAVG: 46840500 34.3985 35.4983 -17.936 35.4983 -64.1527 33.2448 -17.936 33.2448 2.39155 GPRESSAVG: 46840500 32.5257 36.3795 -18.2133 32.4243 -63.5693 34.3826 -15.9133 31.6299 2.79378 TIMING: 46840500 CPU: 50838.5, 0.00900076/step Wall: 50838.5, 0.00900076/step, 7.89941 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46840500 1838.3981 10338.2428 6852.9971 80.9391 -67686.5003 -413.6301 0.0000 0.0000 21969.4834 -27020.0698 310.4619 -48989.5532 -26852.8928 309.9759 257.5084 251.5250 311812.3567 -9.1209 -9.4166 LDB: ============= START OF LOAD BALANCING ============== 50840.5 LDB: ============== END OF LOAD BALANCING =============== 50840.5 LDB: =============== DONE WITH MIGRATION ================ 50840.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50840.9 LDB: Largest compute 2556 load 0.037444 is 12.5% of average load 0.299004 LDB: Average compute 0.011314 is 3.8% of average load 0.299004 LDB: TIME 50840.9 LOAD: AVG 0.299004 MAX 0.323992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50840.9 LOAD: AVG 0.299004 MAX 0.323992 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50840.9 LOAD: AVG 0.299004 MAX 0.316718 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50840.9 LDB: =============== DONE WITH MIGRATION ================ 50840.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46841000 181.589 -184.184 -230.99 -184.184 -282.179 -256.366 -230.99 -256.366 243.089 GPRESSURE: 46841000 263.787 -135.008 -215.124 -216.774 -225.968 -151.319 -136.76 -329.435 220.599 PRESSAVG: 46841000 71.1405 -71.6193 28.5566 -71.6193 -60.799 -5.50666 28.5566 -5.50666 2.78844 GPRESSAVG: 46841000 72.6995 -70.943 29.7172 -71.0238 -60.8649 -4.67387 27.165 -4.48576 1.69023 TIMING: 46841000 CPU: 50843, 0.00892066/step Wall: 50843, 0.00892066/step, 7.82788 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46841000 1837.8732 10295.7861 6806.6738 78.5102 -67732.6165 -296.0992 0.0000 0.0000 21742.4373 -27267.4351 307.2534 -49009.8724 -27097.8517 309.7907 47.4996 86.1395 311436.6977 4.3766 4.5083 PRESSURE: 46841500 29.0651 -400.546 3.18795 -400.546 198.23 316.463 3.18795 316.463 -19.032 GPRESSURE: 46841500 235.978 -555.429 -243.45 -263.064 157.298 324.909 2.40046 219.804 -163.363 PRESSAVG: 46841500 52.3525 -114.612 17.6132 -114.612 -8.68893 35.7941 17.6132 35.7941 10.8017 GPRESSAVG: 46841500 52.0292 -115.631 19.0451 -115.916 -8.52356 34.1859 17.6853 37.7948 12.0272 TIMING: 46841500 CPU: 50847.5, 0.00891517/step Wall: 50847.5, 0.00891517/step, 7.82182 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46841500 1854.4679 10273.2131 6836.9141 81.5371 -67834.3969 -477.1918 0.0000 0.0000 21891.6782 -27373.7783 309.3624 -49265.4565 -27207.9462 308.8804 69.4210 76.6374 312031.4411 18.1551 18.5110 PRESSURE: 46842000 -243.314 126.953 -253.305 126.953 -55.5098 -180.943 -253.305 -180.943 41.4844 GPRESSURE: 46842000 -170.603 121.1 -130.531 155.175 -40.5637 -194.199 -315.383 -251.825 -34.0706 PRESSAVG: 46842000 27.0497 -6.04841 -19.9739 -6.04841 -4.46527 9.43396 -19.9739 9.43396 -29.6432 GPRESSAVG: 46842000 27.283 -6.81869 -18.4346 -3.93335 -3.12397 10.3197 -17.5315 10.5751 -30.234 TIMING: 46842000 CPU: 50851.9, 0.00887346/step Wall: 50851.9, 0.00887346/step, 7.784 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46842000 1852.1256 10367.4653 6829.8936 80.8346 -67559.9631 -539.9158 0.0000 0.0000 22106.5490 -26863.0108 312.3988 -48969.5598 -26694.9788 309.5983 -85.7796 -81.7457 313371.6676 -2.3529 -2.0250 LDB: ============= START OF LOAD BALANCING ============== 50854.7 LDB: ============== END OF LOAD BALANCING =============== 50854.7 LDB: =============== DONE WITH MIGRATION ================ 50854.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50855.1 LDB: Largest compute 116 load 0.037923 is 12.7% of average load 0.298842 LDB: Average compute 0.011296 is 3.8% of average load 0.298842 LDB: TIME 50855.1 LOAD: AVG 0.298842 MAX 0.323434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50855.1 LOAD: AVG 0.298842 MAX 0.323434 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50855.1 LOAD: AVG 0.298842 MAX 0.316772 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50855.1 LDB: =============== DONE WITH MIGRATION ================ 50855.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46842500 318.736 343.592 -75.7203 343.592 -36.7058 172.145 -75.7203 172.145 35.7368 GPRESSURE: 46842500 258.422 419.738 -25.584 434.865 21.4619 314.895 -16.7496 126.753 62.5479 PRESSAVG: 46842500 85.9333 -7.65559 69.1548 -7.65559 -70.2944 -8.28045 69.1548 -8.28045 -33.4609 GPRESSAVG: 46842500 88.4763 -7.40072 69.2021 -7.487 -70.4581 -5.79138 67.7008 -6.19063 -34.0059 TIMING: 46842500 CPU: 50856.3, 0.00887964/step Wall: 50856.3, 0.00887964/step, 7.78818 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46842500 1845.5045 10348.8564 6899.5034 81.9742 -67580.1709 -533.2649 0.0000 0.0000 21958.1141 -26979.4832 310.3012 -48937.5972 -26805.4662 311.3798 105.9225 114.1441 313559.5249 -5.9406 -5.3292 PRESSURE: 46843000 544.101 -15.8876 389.703 -15.8876 9.52893 392.143 389.703 392.143 155.77 GPRESSURE: 46843000 546.763 197.759 426.995 43.4609 13.4656 388.16 272.959 335.591 157.839 PRESSAVG: 46843000 16.5537 -34.2593 -2.87241 -34.2593 -0.471572 -14.3976 -2.87241 -14.3976 -6.57103 GPRESSAVG: 46843000 16.3505 -30.5512 -2.70219 -35.662 -0.95142 -16.3668 -3.30133 -13.7159 -6.61755 TIMING: 46843000 CPU: 50860.8, 0.008936/step Wall: 50860.8, 0.008936/step, 7.83638 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46843000 1859.1043 10341.1404 6813.5686 71.3837 -67625.6204 -466.4845 0.0000 0.0000 21873.8910 -27133.0168 309.1110 -49006.9078 -26959.3299 310.2176 236.4663 239.3558 311914.0171 3.1704 2.9272 PRESSURE: 46843500 -98.9836 -40.303 -181.999 -40.303 -318.037 -160.823 -181.999 -160.823 212.716 GPRESSURE: 46843500 -62.5493 -135.859 -228.607 -27.3497 -449.989 -135.755 -12.007 24.0357 317.599 PRESSAVG: 46843500 72.462 15.3401 -7.54146 15.3401 -114.25 35.0905 -7.54146 35.0905 16.6594 GPRESSAVG: 46843500 73.9746 16.1596 -10.1936 12.8215 -116.746 34.5601 -6.43327 37.5031 15.8892 TIMING: 46843500 CPU: 50865.3, 0.00891418/step Wall: 50865.3, 0.00891418/step, 7.816 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46843500 1840.8221 10366.5626 6832.1435 96.6714 -67692.6307 -447.2233 0.0000 0.0000 21891.0969 -27112.5575 309.3541 -49003.6544 -26952.7525 310.1074 -68.1013 -64.9797 313311.9657 -8.3763 -8.9609 LDB: ============= START OF LOAD BALANCING ============== 50869 LDB: ============== END OF LOAD BALANCING =============== 50869 LDB: =============== DONE WITH MIGRATION ================ 50869 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50869.3 LDB: Largest compute 280 load 0.038357 is 12.8% of average load 0.299084 LDB: Average compute 0.011292 is 3.8% of average load 0.299084 LDB: TIME 50869.3 LOAD: AVG 0.299084 MAX 0.32328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50869.4 LOAD: AVG 0.299084 MAX 0.32328 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50869.4 LOAD: AVG 0.299084 MAX 0.316084 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50869.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 50869.4 PRESSURE: 46844000 139.725 -7.05125 249.48 -7.05125 198.101 -62.2662 249.48 -62.2662 472.835 GPRESSURE: 46844000 204.932 -93.1729 330.09 -168.211 262.89 -234.594 139.406 -161.697 430.208 PRESSAVG: 46844000 -11.017 -35.0186 -71.2435 -35.0186 9.45953 -29.6668 -71.2435 -29.6668 1.21312 GPRESSAVG: 46844000 -11.8761 -35.5676 -71.8136 -36.1145 11.7464 -31.1427 -74.1056 -28.3879 1.78135 TIMING: 46844000 CPU: 50869.7, 0.00891544/step Wall: 50869.7, 0.00891544/step, 7.81587 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46844000 1832.3745 10392.9771 6892.0966 78.9043 -67616.4307 -441.1767 0.0000 0.0000 22056.3891 -26804.8658 311.6900 -48861.2549 -26623.4987 310.4173 270.2204 299.3431 312523.7604 -0.1148 0.5505 PRESSURE: 46844500 150.043 15.487 -11.7214 15.487 -151.955 -304.986 -11.7214 -304.986 -527.908 GPRESSURE: 46844500 290.583 136.162 -32.2368 -47.8718 -398.255 -170.26 -181.693 -210.338 -424.039 PRESSAVG: 46844500 1.36367 -47.086 41.841 -47.086 -92.7566 -53.6812 41.841 -53.6812 8.06994 GPRESSAVG: 46844500 0.900741 -47.1958 41.4716 -43.9907 -93.3881 -52.1355 42.8377 -54.9496 6.45468 TIMING: 46844500 CPU: 50874.2, 0.00886521/step Wall: 50874.2, 0.00886521/step, 7.7706 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46844500 1963.6710 10225.2079 6886.9633 79.9163 -67893.4781 -421.3950 0.0000 0.0000 21942.6192 -27216.4953 310.0822 -49159.1146 -27052.4063 311.3754 -176.6066 -177.2370 312966.4719 -27.7743 -28.6776 WRITING COORDINATES TO DCD FILE AT STEP 46845000 WRITING COORDINATES TO RESTART FILE AT STEP 46845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46845000 370.632 471.617 -162.014 471.617 565.422 -482.714 -162.014 -482.714 599.731 GPRESSURE: 46845000 400.053 690.197 -31.7695 455.482 516.114 -635.439 -265.072 -473.269 626.276 PRESSAVG: 46845000 107.176 1.51538 -73.4862 1.51538 -61.244 7.22412 -73.4862 7.22412 29.2761 GPRESSAVG: 46845000 107.692 2.71375 -72.1987 3.56439 -62.9853 6.90024 -74.409 7.32724 29.1349 TIMING: 46845000 CPU: 50878.6, 0.00889448/step Wall: 50878.6, 0.00889448/step, 7.79502 hours remaining, 3762.992188 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: 46845000 1899.6151 10345.8590 6858.7094 92.7222 -67840.6556 -366.5962 0.0000 0.0000 21836.4407 -27173.9054 308.5818 -49010.3461 -27009.8841 310.0527 511.9280 514.1476 311981.0312 25.0693 24.6138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46845000 LDB: ============= START OF LOAD BALANCING ============== 50883.2 LDB: ============== END OF LOAD BALANCING =============== 50883.2 LDB: =============== DONE WITH MIGRATION ================ 50883.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50883.6 LDB: Largest compute 280 load 0.043164 is 14.4% of average load 0.300375 LDB: Average compute 0.011365 is 3.8% of average load 0.300375 LDB: TIME 50883.6 LOAD: AVG 0.300375 MAX 0.326192 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50883.6 LOAD: AVG 0.300375 MAX 0.326192 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50883.6 LOAD: AVG 0.300375 MAX 0.318029 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50883.6 LDB: =============== DONE WITH MIGRATION ================ 50883.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46845500 218.709 -246.681 13.0033 -246.681 333.375 -213.059 13.0033 -213.059 350.562 GPRESSURE: 46845500 146.13 -215.622 27.9249 -173.639 473.072 -357.078 -58.4118 -70.7072 246.038 PRESSAVG: 46845500 117.016 5.48703 -15.2451 5.48703 -130.435 -5.70488 -15.2451 -5.70488 34.3661 GPRESSAVG: 46845500 117.464 2.46755 -14.1259 5.48392 -130.374 -7.15556 -13.7009 -5.84202 33.2307 TIMING: 46845500 CPU: 50883, 0.00886166/step Wall: 50883, 0.00886166/step, 7.76503 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46845500 1852.0129 10402.2186 6915.1619 80.5531 -67901.3264 -382.1906 0.0000 0.0000 22052.7363 -26980.8343 311.6384 -49033.5706 -26806.7331 311.1704 300.8820 288.4134 311719.0011 6.9823 6.7736 PRESSURE: 46846000 -114.568 43.9004 -58.7664 43.9004 -76.854 -80.7734 -58.7664 -80.7734 433.594 GPRESSURE: 46846000 -123.876 33.9402 -77.2391 30.4979 121.945 -71.6455 55.551 -119.371 347.687 PRESSAVG: 46846000 72.9441 18.7218 1.64419 18.7218 -44.9146 -20.7017 1.64419 -20.7017 23.5685 GPRESSAVG: 46846000 72.6717 18.1077 -0.500218 19.4664 -44.6018 -20.8739 1.98863 -19.5188 22.0928 TIMING: 46846000 CPU: 50887.5, 0.00886483/step Wall: 50887.5, 0.00886483/step, 7.76658 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46846000 1854.2500 10418.3279 6864.7219 92.7079 -67738.6960 -593.0929 0.0000 0.0000 21862.3931 -27239.3880 308.9485 -49101.7810 -27069.3677 310.6025 80.7238 115.2522 312035.0393 17.1993 16.7209 PRESSURE: 46846500 545.021 124.006 57.0529 124.006 773.934 -64.2573 57.0529 -64.2573 466.386 GPRESSURE: 46846500 691.315 155.209 200.364 105.549 610.059 -47.4797 62.9066 -276.02 501.753 PRESSAVG: 46846500 55.7339 4.4476 -43.032 4.4476 17.577 16.2942 -43.032 16.2942 16.3031 GPRESSAVG: 46846500 56.6079 5.39369 -41.4562 4.27971 17.6984 19.3937 -43.8272 16.7272 16.5685 TIMING: 46846500 CPU: 50891.9, 0.0089396/step Wall: 50891.9, 0.0089396/step, 7.83084 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46846500 1854.1961 10455.1633 6913.5348 94.7627 -67909.7881 -390.7984 0.0000 0.0000 21953.4234 -27029.5061 310.2349 -48982.9295 -26856.2116 310.3467 595.1137 601.0425 311600.7266 29.8713 30.2916 LDB: ============= START OF LOAD BALANCING ============== 50897.4 LDB: ============== END OF LOAD BALANCING =============== 50897.5 LDB: =============== DONE WITH MIGRATION ================ 50897.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50897.8 LDB: Largest compute 2505 load 0.040096 is 13.4% of average load 0.299874 LDB: Average compute 0.011353 is 3.8% of average load 0.299874 LDB: TIME 50897.8 LOAD: AVG 0.299874 MAX 0.321555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50897.8 LOAD: AVG 0.299874 MAX 0.321555 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50897.8 LOAD: AVG 0.299874 MAX 0.317582 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50897.8 LDB: =============== DONE WITH MIGRATION ================ 50897.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46847000 242.091 71.9109 43.909 71.9109 528.067 192.624 43.909 192.624 122.458 GPRESSURE: 46847000 176.777 137.651 218.31 29.2324 518.696 285.304 -109.443 233.136 268.319 PRESSAVG: 46847000 -50.1618 -2.63855 -43.7979 -2.63855 -11.928 -6.92384 -43.7979 -6.92384 -21.1182 GPRESSAVG: 46847000 -50.2504 0.248253 -43.9224 -4.28258 -12.2256 -10.3603 -42.9022 -7.02107 -21.6607 TIMING: 46847000 CPU: 50896.4, 0.00894674/step Wall: 50896.4, 0.00894673/step, 7.83585 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46847000 1882.4745 10371.7276 6886.6273 84.3677 -67849.8390 -473.0188 0.0000 0.0000 21950.7305 -27146.9302 310.1969 -49097.6607 -26974.0656 310.3383 297.5385 321.2640 310795.0832 -27.7360 -28.0456 PRESSURE: 46847500 -59.0408 -292.553 19.0804 -292.553 -179.289 119.604 19.0804 119.604 579.891 GPRESSURE: 46847500 196.451 -359.199 -81.6535 -406.345 -157.868 33.4768 117.608 13.1474 407.81 PRESSAVG: 46847500 71.4509 71.1669 -35.7062 71.1669 -10.1565 -6.60192 -35.7062 -6.60192 9.85391 GPRESSAVG: 46847500 71.9216 70.8038 -35.9936 72.0837 -11.0482 -5.49628 -39.0058 -5.90801 8.79212 TIMING: 46847500 CPU: 50900.8, 0.00886919/step Wall: 50900.8, 0.00886919/step, 7.7667 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46847500 1890.1694 10283.1733 6913.3724 80.3206 -67901.4416 -489.6155 0.0000 0.0000 21842.1658 -27381.8556 308.6627 -49224.0214 -27211.6504 309.5665 113.8538 148.7978 311113.3988 23.7161 23.2219 PRESSURE: 46848000 89.0256 -360.963 -56.2087 -360.963 381.55 225.378 -56.2087 225.378 647.224 GPRESSURE: 46848000 193.412 -283.333 -163.864 -317.93 363.385 277.777 -4.41498 514.244 561.654 PRESSAVG: 46848000 44.9386 36.3814 -10.9023 36.3814 38.5435 -16.3158 -10.9023 -16.3158 24.9124 GPRESSAVG: 46848000 43.7723 36.2922 -10.6112 35.7529 38.9248 -14.0879 -9.07002 -14.9937 25.7028 TIMING: 46848000 CPU: 50905.3, 0.00891232/step Wall: 50905.3, 0.00891231/step, 7.80323 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46848000 1882.2601 10367.4780 6890.5389 92.6876 -67883.1497 -415.9708 0.0000 0.0000 21821.7813 -27244.3746 308.3746 -49066.1559 -27077.0974 310.1387 372.5998 372.8169 312072.2324 36.1315 36.1333 PRESSURE: 46848500 499.14 248.573 -112.119 248.573 2.27577 -101.924 -112.119 -101.924 282.884 GPRESSURE: 46848500 244.525 143.409 94.6921 170.946 327.776 -232.56 165.403 -36.1217 337.2 PRESSAVG: 46848500 23.2288 20.149 45.5685 20.149 4.22662 28.6726 45.5685 28.6726 9.45636 GPRESSAVG: 46848500 20.6706 19.5408 47.1999 22.2025 2.28115 27.392 45.0669 31.5381 8.81813 TIMING: 46848500 CPU: 50909.8, 0.00892375/step Wall: 50909.8, 0.00892375/step, 7.812 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46848500 1800.2360 10348.6711 6898.0280 82.5482 -67954.8201 -347.7475 0.0000 0.0000 21942.7424 -27230.3419 310.0840 -49173.0843 -27058.9058 309.5349 261.4333 303.1669 311813.2655 12.3039 10.5900 LDB: ============= START OF LOAD BALANCING ============== 50911.7 LDB: ============== END OF LOAD BALANCING =============== 50911.7 LDB: =============== DONE WITH MIGRATION ================ 50911.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50912.1 LDB: Largest compute 2530 load 0.037895 is 12.6% of average load 0.300027 LDB: Average compute 0.011327 is 3.8% of average load 0.300027 LDB: TIME 50912.1 LOAD: AVG 0.300027 MAX 0.332233 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50912.1 LOAD: AVG 0.300027 MAX 0.332233 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50912.1 LOAD: AVG 0.300027 MAX 0.317651 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50912.1 LDB: =============== DONE WITH MIGRATION ================ 50912.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46849000 -499.847 169.136 -270.357 169.136 -426.545 191.566 -270.357 191.566 -304.928 GPRESSURE: 46849000 -475.04 155.954 -203.458 22.102 -288.717 171.483 -258.589 343.002 -364.734 PRESSAVG: 46849000 11.2873 18.9801 -54.3418 18.9801 24.3309 -4.33784 -54.3418 -4.33784 24.38 GPRESSAVG: 46849000 11.8736 19.6744 -51.3728 17.9481 24.2312 -4.01392 -57.0603 -3.99155 23.2302 TIMING: 46849000 CPU: 50914.2, 0.00894713/step Wall: 50914.2, 0.00894713/step, 7.83122 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46849000 1841.8647 10168.0645 6952.0616 81.5152 -67580.3908 -659.5625 0.0000 0.0000 21935.4831 -27260.9642 309.9814 -49196.4473 -27087.8086 308.9981 -410.4401 -376.1636 311767.9847 19.9994 19.7783 PRESSURE: 46849500 -11.9626 162.408 -150.86 162.408 -246.822 -327.002 -150.86 -327.002 373.537 GPRESSURE: 46849500 10.2782 72.9703 -348.865 24.6326 19.3157 -180.801 -135.562 -441.07 223.569 PRESSAVG: 46849500 49.5736 41.9783 7.31801 41.9783 -64.9152 -86.461 7.31801 -86.461 7.26964 GPRESSAVG: 46849500 48.0044 39.5246 5.51382 44.0499 -64.0241 -88.3355 9.20036 -85.3193 7.71711 TIMING: 46849500 CPU: 50918.7, 0.00888338/step Wall: 50918.7, 0.00888338/step, 7.77419 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46849500 1853.8001 10424.2350 6874.1567 88.7549 -67852.8252 -622.3946 0.0000 0.0000 21926.4589 -27307.8142 309.8539 -49234.2731 -27135.9099 308.9668 38.2510 84.3877 311094.8687 -2.6907 -2.7675 WRITING COORDINATES TO DCD FILE AT STEP 46850000 WRITING COORDINATES TO RESTART FILE AT STEP 46850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46850000 -185.8 67.2576 419.919 67.2576 522.464 -348.432 419.919 -348.432 -449.355 GPRESSURE: 46850000 -189.337 -49.0968 401.501 -38.2685 402.553 -222.289 452.224 -281.226 -276.109 PRESSAVG: 46850000 -54.3282 82.545 15.3108 82.545 33.6109 -32.6542 15.3108 -32.6542 13.9314 GPRESSAVG: 46850000 -54.5275 82.7134 17.3544 83.3761 32.9478 -31.2661 16.5714 -33.4041 12.6741 TIMING: 46850000 CPU: 50923.1, 0.00892781/step Wall: 50923.1, 0.00892781/step, 7.81184 hours remaining, 3762.992188 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: 46850000 1863.8158 10261.7989 6929.3598 83.7351 -67500.4670 -794.3750 0.0000 0.0000 21935.2663 -27220.8661 309.9783 -49156.1324 -27053.6971 309.4034 -37.5637 -20.9642 311668.9272 -2.2620 -2.9686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46850000 LDB: ============= START OF LOAD BALANCING ============== 50926 LDB: ============== END OF LOAD BALANCING =============== 50926 LDB: =============== DONE WITH MIGRATION ================ 50926 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50926.3 LDB: Largest compute 100 load 0.036690 is 12.2% of average load 0.300938 LDB: Average compute 0.011382 is 3.8% of average load 0.300938 LDB: TIME 50926.3 LOAD: AVG 0.300938 MAX 0.320811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50926.3 LOAD: AVG 0.300938 MAX 0.320811 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50926.3 LOAD: AVG 0.300938 MAX 0.318308 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50926.3 LDB: =============== DONE WITH MIGRATION ================ 50926.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46850500 210.875 -142.634 127.179 -142.634 151.869 -457.931 127.179 -457.931 405.415 GPRESSURE: 46850500 232.348 -100.212 177.772 -173.049 91.0268 -464.521 238.225 -255.33 422.365 PRESSAVG: 46850500 -56.4608 34.6523 -39.9164 34.6523 5.19195 -17.2797 -39.9164 -17.2797 -14.6571 GPRESSAVG: 46850500 -55.0839 32.9671 -40.5131 34.5599 6.60972 -15.6261 -39.771 -19.0974 -15.5508 TIMING: 46850500 CPU: 50927.6, 0.00889071/step Wall: 50927.6, 0.00889071/step, 7.77813 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46850500 1891.5359 10428.2577 6935.3673 86.3160 -67716.4435 -750.5804 0.0000 0.0000 21888.5790 -27236.9680 309.3186 -49125.5470 -27055.3626 310.8897 256.0533 248.5799 311154.1945 -21.9753 -21.3417 PRESSURE: 46851000 -13.7234 524.317 -167.697 524.317 -74.2786 36.1684 -167.697 36.1684 -214.204 GPRESSURE: 46851000 46.0566 320.232 -195.264 312.459 -78.0243 25.2685 -389.968 -20.5397 -242.136 PRESSAVG: 46851000 32.534 36.5308 -39.3302 36.5308 -26.0336 21.0204 -39.3302 21.0204 -2.66009 GPRESSAVG: 46851000 31.5458 37.2172 -38.3797 34.9864 -25.0974 22.9154 -39.0526 22.5138 -1.83214 TIMING: 46851000 CPU: 50932, 0.00886859/step Wall: 50932, 0.00886859/step, 7.75755 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46851000 1890.4572 10471.8871 6836.5744 78.7123 -67865.0539 -537.1384 0.0000 0.0000 22002.8810 -27121.6803 310.9338 -49124.5613 -26950.8102 310.9264 -100.7354 -91.3679 311055.6824 1.2801 1.5387 PRESSURE: 46851500 611.865 8.60013 -211.096 8.60013 183.077 -294.01 -211.096 -294.01 626.443 GPRESSURE: 46851500 638.747 -65.6462 -183.144 25.9515 250.191 -86.9699 -435.496 -350.105 512.136 PRESSAVG: 46851500 -4.38126 72.1606 -37.7276 72.1606 -13.8511 -78.2765 -37.7276 -78.2765 33.1201 GPRESSAVG: 46851500 -4.21474 71.7157 -38.6221 72.5614 -13.9256 -75.8673 -36.079 -77.1374 33.3781 TIMING: 46851500 CPU: 50936.5, 0.00890544/step Wall: 50936.5, 0.00890544/step, 7.78855 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46851500 1867.5363 10222.6851 6870.8003 91.7372 -67705.5348 -488.8386 0.0000 0.0000 21897.6141 -27244.0005 309.4462 -49141.6146 -27063.0959 311.1849 473.7949 467.0247 311334.7519 4.9626 5.0792 LDB: ============= START OF LOAD BALANCING ============== 50940.2 LDB: ============== END OF LOAD BALANCING =============== 50940.2 LDB: =============== DONE WITH MIGRATION ================ 50940.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50940.5 LDB: Largest compute 107 load 0.038367 is 12.8% of average load 0.299958 LDB: Average compute 0.011306 is 3.8% of average load 0.299958 LDB: TIME 50940.6 LOAD: AVG 0.299958 MAX 0.326866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50940.6 LOAD: AVG 0.299958 MAX 0.326866 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50940.6 LOAD: AVG 0.299958 MAX 0.316624 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50940.6 LDB: =============== DONE WITH MIGRATION ================ 50940.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46852000 100.093 -132.26 204.371 -132.26 1119.42 -219.373 204.371 -219.373 -323.107 GPRESSURE: 46852000 185.417 -174.793 180.693 -264.569 1036.06 -147.31 253.311 0.812587 -212.245 PRESSAVG: 46852000 -53.4969 60.6889 -35.5134 60.6889 28.1793 -10.5737 -35.5134 -10.5737 -15.5305 GPRESSAVG: 46852000 -54.3119 60.2537 -34.9381 58.8068 28.3117 -12.9483 -35.5376 -8.39234 -16.5478 TIMING: 46852000 CPU: 50940.9, 0.00889563/step Wall: 50940.9, 0.00889563/step, 7.77873 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46852000 1831.7760 10342.8373 6862.6978 76.3143 -67723.6519 -554.3488 0.0000 0.0000 21991.3487 -27173.0266 310.7709 -49164.3754 -27016.5756 310.1983 298.8025 336.4111 310887.6526 -13.6160 -14.1827 PRESSURE: 46852500 28.8682 -298.981 -208.562 -298.981 128.931 73.2036 -208.562 73.2036 -377.427 GPRESSURE: 46852500 145.108 -389.991 -99.9848 -197.22 58.6688 25.0082 -32.0659 48.6211 -295.546 PRESSAVG: 46852500 33.7715 47.2186 -23.1218 47.2186 33.6638 -44.4404 -23.1218 -44.4404 -15.8782 GPRESSAVG: 46852500 33.1494 48.3791 -23.4475 47.0538 32.9079 -43.1193 -25.2008 -46.6427 -14.6597 TIMING: 46852500 CPU: 50945.4, 0.00887572/step Wall: 50945.4, 0.00887572/step, 7.76009 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46852500 1875.2871 10306.9072 6854.5972 80.2783 -67785.7350 -516.1664 0.0000 0.0000 21867.8161 -27317.0156 309.0252 -49184.8317 -27150.9282 309.1315 -73.2092 -30.5897 311796.4645 17.1857 17.1325 PRESSURE: 46853000 -342.661 361.565 -201.494 361.565 -143.22 -160.288 -201.494 -160.288 480.017 GPRESSURE: 46853000 -299.767 313.295 -305.463 179.501 -55.0959 -77.7515 -143.416 -373.378 408.014 PRESSAVG: 46853000 14.2066 93.359 -17.6885 93.359 6.28751 -65.4857 -17.6885 -65.4857 36.1777 GPRESSAVG: 46853000 13.8738 94.4513 -17.844 94.8096 8.25698 -65.4689 -17.7445 -63.1726 34.7919 TIMING: 46853000 CPU: 50949.8, 0.00891889/step Wall: 50949.8, 0.00891889/step, 7.79659 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46853000 1861.5824 10178.1554 6921.8347 87.2511 -67672.2453 -538.1897 0.0000 0.0000 22048.5613 -27113.0500 311.5794 -49161.6113 -26947.4453 309.7632 -1.9549 17.7170 312224.1665 18.8906 18.9742 LDB: ============= START OF LOAD BALANCING ============== 50954.4 LDB: ============== END OF LOAD BALANCING =============== 50954.4 LDB: =============== DONE WITH MIGRATION ================ 50954.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50954.8 LDB: Largest compute 113 load 0.037792 is 12.6% of average load 0.300631 LDB: Average compute 0.011296 is 3.8% of average load 0.300631 LDB: TIME 50954.8 LOAD: AVG 0.300631 MAX 0.326568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50954.8 LOAD: AVG 0.300631 MAX 0.326568 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50954.8 LOAD: AVG 0.300631 MAX 0.318578 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50954.8 LDB: =============== DONE WITH MIGRATION ================ 50954.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46853500 188.989 97.5628 44.3494 97.5628 -122.927 248.754 44.3494 248.754 201.867 GPRESSURE: 46853500 322.696 174.207 -68.6718 167.319 -68.5701 267.721 84.0997 282.932 17.8225 PRESSAVG: 46853500 20.5577 112.021 -38.3709 112.021 3.70756 -19.1024 -38.3709 -19.1024 0.983524 GPRESSAVG: 46853500 21.5265 111.616 -39.0917 111.551 4.28347 -18.0275 -36.1723 -18.993 1.92823 TIMING: 46853500 CPU: 50954.3, 0.00892896/step Wall: 50954.3, 0.00892896/step, 7.80416 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46853500 1856.4680 10290.4185 6938.1656 74.3676 -67737.4985 -491.2135 0.0000 0.0000 21927.9263 -27141.3660 309.8746 -49069.2923 -26979.0561 310.0977 89.3099 90.6495 312868.5507 8.4163 9.2461 PRESSURE: 46854000 -312.693 -226.588 575.266 -226.588 -393.152 117.083 575.266 117.083 -567.246 GPRESSURE: 46854000 -223.562 -176.588 508.72 -248.884 -435.705 102.776 671.308 43.9524 -549.82 PRESSAVG: 46854000 6.54052 42.0256 -19.5602 42.0256 -60.8596 -56.6505 -19.5602 -56.6505 0.849223 GPRESSAVG: 46854000 9.33471 42.7494 -18.4104 41.3171 -60.8559 -57.0079 -20.0901 -57.4532 -0.177989 TIMING: 46854000 CPU: 50958.7, 0.0088809/step Wall: 50958.7, 0.0088809/step, 7.76092 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46854000 1870.2228 10301.7721 6901.6916 80.3007 -67862.6086 -581.5624 0.0000 0.0000 22083.2975 -27206.8862 312.0702 -49290.1837 -27038.4212 309.4152 -424.3634 -403.0287 312405.0125 -17.8233 -17.2331 PRESSURE: 46854500 -414.646 72.224 -47.1334 72.224 -89.8092 -147.476 -47.1334 -147.476 -468.593 GPRESSURE: 46854500 -386.694 162.168 101.317 215.451 -129.294 -287.294 -134.088 157.479 -413.269 PRESSAVG: 46854500 -11.1335 73.3093 17.9159 73.3093 -50.2525 29.9639 17.9159 29.9639 27.4735 GPRESSAVG: 46854500 -11.4893 72.7526 16.3081 74.7283 -49.918 28.2639 18.8902 31.9727 27.2437 TIMING: 46854500 CPU: 50963.2, 0.00890858/step Wall: 50963.2, 0.00890858/step, 7.78387 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46854500 1905.9492 10476.6557 6823.8402 75.4909 -67639.9465 -684.2634 0.0000 0.0000 22010.6334 -27031.6404 311.0434 -49042.2738 -26861.1318 310.3761 -324.3495 -309.7527 311475.7325 -11.3042 -11.3879 LDB: ============= START OF LOAD BALANCING ============== 50968.7 LDB: ============== END OF LOAD BALANCING =============== 50968.7 LDB: =============== DONE WITH MIGRATION ================ 50968.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50969.1 LDB: Largest compute 114 load 0.037127 is 12.3% of average load 0.301420 LDB: Average compute 0.011325 is 3.8% of average load 0.301420 LDB: TIME 50969.1 LOAD: AVG 0.30142 MAX 0.327759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50969.1 LOAD: AVG 0.30142 MAX 0.327759 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50969.1 LOAD: AVG 0.30142 MAX 0.31844 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50969.1 LDB: =============== DONE WITH MIGRATION ================ 50969.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46855000 WRITING COORDINATES TO RESTART FILE AT STEP 46855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46855000 328.309 198.981 -10.0121 198.981 435.873 -258.297 -10.0121 -258.297 -291.78 GPRESSURE: 46855000 339.287 272.759 37.3442 109.777 372.606 -285.119 152.239 -110.568 -194.335 PRESSAVG: 46855000 -89.6441 41.0866 15.2021 41.0866 17.0496 -14.0382 15.2021 -14.0382 6.95803 GPRESSAVG: 46855000 -89.0661 39.56 13.0411 45.1813 15.6666 -14.4829 16.6963 -14.5607 7.42709 TIMING: 46855000 CPU: 50967.7, 0.00900761/step Wall: 50967.7, 0.00900761/step, 7.86915 hours remaining, 3762.992188 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: 46855000 1868.9297 10377.0357 6869.7635 80.7073 -68115.3100 -310.2813 0.0000 0.0000 21970.5150 -27258.6400 310.4764 -49229.1550 -27086.5014 310.6075 157.4672 172.5194 311562.5653 -21.8788 -21.9908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46855000 PRESSURE: 46855500 521.153 57.6762 -164.445 57.6762 -110.814 316.074 -164.445 316.074 -277.856 GPRESSURE: 46855500 664.269 109.122 -183.582 21.7676 -251.935 252.541 -246.13 389.008 -186.66 PRESSAVG: 46855500 -37.9265 29.7922 -67.0578 29.7922 89.3419 -27.5548 -67.0578 -27.5548 17.2667 GPRESSAVG: 46855500 -37.3681 28.7628 -65.8061 28.6737 89.177 -28.1899 -67.8404 -29.0548 15.4711 TIMING: 46855500 CPU: 50972.2, 0.00906258/step Wall: 50972.2, 0.00906258/step, 7.91591 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46855500 1879.7917 10331.4959 6861.8154 89.7884 -67919.2130 -521.2664 0.0000 0.0000 22029.0231 -27248.5648 311.3032 -49277.5880 -27076.4764 309.0351 44.1611 75.2248 310911.7467 22.8940 22.4267 PRESSURE: 46856000 -10.2319 139.458 -80.6562 139.458 -278.335 99.7399 -80.6562 99.7399 -330.831 GPRESSURE: 46856000 -74.6422 -145.818 129.164 113.332 -271.241 166.343 -403.609 -40.2494 -253.889 PRESSAVG: 46856000 -8.24033 26.1966 -29.516 26.1966 49.0597 23.263 -29.516 23.263 1.06073 GPRESSAVG: 46856000 -8.6115 26.763 -28.8993 28.0702 49.3777 24.4983 -26.7358 21.7019 -0.545625 TIMING: 46856000 CPU: 50976.7, 0.00887563/step Wall: 50976.7, 0.00887563/step, 7.75138 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46856000 1892.6631 10322.5736 6831.7742 90.2293 -67562.6649 -708.5047 0.0000 0.0000 21990.7772 -27143.1522 310.7628 -49133.9294 -26969.3171 310.4127 -206.4661 -199.9241 312355.6835 13.9600 13.4069 PRESSURE: 46856500 521.73 235.924 70.9359 235.924 728.707 50.2726 70.9359 50.2726 -62.4311 GPRESSURE: 46856500 740.016 117.162 -25.5409 129.68 626.916 209.884 164.899 -41.8667 -57.6894 PRESSAVG: 46856500 2.24801 89.6112 -22.3775 89.6112 5.51763 42.3611 -22.3775 42.3611 -4.64295 GPRESSAVG: 46856500 0.660194 88.0367 -23.0873 91.0603 8.44765 42.3064 -24.6982 42.2832 -4.08598 TIMING: 46856500 CPU: 50981.1, 0.0088082/step Wall: 50981.1, 0.0088082/step, 7.69127 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46856500 1851.9192 10281.2263 6830.4250 80.2459 -67748.6627 -635.4096 0.0000 0.0000 22085.8333 -27254.4226 312.1061 -49340.2559 -27075.3011 310.3302 396.0018 436.4141 310948.3227 1.0409 1.6740 LDB: ============= START OF LOAD BALANCING ============== 50983 LDB: ============== END OF LOAD BALANCING =============== 50983 LDB: =============== DONE WITH MIGRATION ================ 50983 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50983.4 LDB: Largest compute 114 load 0.038010 is 12.6% of average load 0.301457 LDB: Average compute 0.011358 is 3.8% of average load 0.301457 LDB: TIME 50983.4 LOAD: AVG 0.301457 MAX 0.327694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50983.4 LOAD: AVG 0.301457 MAX 0.327694 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50983.4 LOAD: AVG 0.301457 MAX 0.319402 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50983.4 LDB: =============== DONE WITH MIGRATION ================ 50983.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46857000 348.681 85.201 232.524 85.201 21.1438 -127.1 232.524 -127.1 -2.18226 GPRESSURE: 46857000 324.041 235.7 280.477 -44.0942 -19.8763 -253.258 235.105 -219.462 98.0852 PRESSAVG: 46857000 -37.7377 16.7633 0.496232 16.7633 15.073 -9.33824 0.496232 -9.33824 -6.11895 GPRESSAVG: 46857000 -37.9799 17.4447 0.348148 16.3236 15.9292 -11.1494 1.92242 -9.78499 -5.37202 TIMING: 46857000 CPU: 50985.5, 0.00893851/step Wall: 50985.5, 0.00893851/step, 7.80381 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46857000 1879.7327 10379.2084 6798.3815 89.2607 -67826.2355 -539.0717 0.0000 0.0000 22137.6003 -27081.1237 312.8376 -49218.7240 -26900.0758 310.5706 122.5474 134.0834 310815.4652 -9.5946 -9.1409 PRESSURE: 46857500 -670.159 212.864 -346.189 212.864 95.5581 -166.449 -346.189 -166.449 226.04 GPRESSURE: 46857500 -569.224 331.151 -203.661 184.569 182.443 -53.8363 -204.717 -229.74 101.113 PRESSAVG: 46857500 -21.7086 0.562337 -9.99616 0.562337 34.8128 -70.3224 -9.99616 -70.3224 -6.58238 GPRESSAVG: 46857500 -20.1347 1.89998 -9.19788 1.30592 35.5499 -69.736 -11.4252 -73.4159 -8.12934 TIMING: 46857500 CPU: 50990, 0.00889518/step Wall: 50990, 0.00889518/step, 7.76475 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46857500 1894.7849 10439.6413 6882.8571 90.8189 -67848.9146 -614.0164 0.0000 0.0000 21844.3712 -27310.4577 308.6938 -49154.8289 -27143.7317 310.0182 -116.1869 -95.2227 310981.3497 2.1739 2.4286 PRESSURE: 46858000 371.206 -57.8346 -378.241 -57.8346 -122.95 531.376 -378.241 531.376 -721.697 GPRESSURE: 46858000 403.502 11.1889 -282.339 58.313 -189.322 608.303 -389.732 348.17 -675.072 PRESSAVG: 46858000 11.5953 -18.0987 -2.19429 -18.0987 -10.0488 106.389 -2.19429 106.389 22.4243 GPRESSAVG: 46858000 11.802 -16.1316 -2.64709 -17.6464 -8.51638 106.459 -2.03817 108.76 22.8474 TIMING: 46858000 CPU: 50994.4, 0.00894805/step Wall: 50994.4, 0.00894805/step, 7.80966 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46858000 1930.4448 10434.9055 6866.0664 93.2390 -67922.3931 -645.3782 0.0000 0.0000 21876.4493 -27366.6663 309.1472 -49243.1157 -27204.9838 309.7547 -157.8136 -153.6308 310159.4559 7.9903 8.7110 LDB: ============= START OF LOAD BALANCING ============== 50997.3 LDB: ============== END OF LOAD BALANCING =============== 50997.3 LDB: =============== DONE WITH MIGRATION ================ 50997.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 50997.7 LDB: Largest compute 90 load 0.038908 is 12.9% of average load 0.300968 LDB: Average compute 0.011348 is 3.8% of average load 0.300968 LDB: TIME 50997.7 LOAD: AVG 0.300968 MAX 0.32525 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 50997.7 LOAD: AVG 0.300968 MAX 0.32525 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 50997.7 LOAD: AVG 0.300968 MAX 0.318694 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 50997.7 LDB: =============== DONE WITH MIGRATION ================ 50997.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46858500 -171.736 -509.176 -257.465 -509.176 -462.343 -119.112 -257.465 -119.112 -293.982 GPRESSURE: 46858500 -59.9702 -345.997 -333.176 -248.961 -344.087 -136.781 -147.404 -214.346 -435.995 PRESSAVG: 46858500 -12.1453 65.7403 -32.7273 65.7403 -20.9786 86.1847 -32.7273 86.1847 -20.7268 GPRESSAVG: 46858500 -13.1026 66.2566 -33.822 65.4163 -19.0155 86.5832 -31.79 85.7686 -21.3001 TIMING: 46858500 CPU: 50999, 0.00901563/step Wall: 50999, 0.00901563/step, 7.86739 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46858500 1917.1885 10257.8119 6906.2954 70.2529 -67511.8583 -711.9718 0.0000 0.0000 21956.2577 -27116.0237 310.2750 -49072.2813 -26939.7479 310.2192 -309.3537 -280.0174 312428.8164 -17.9502 -17.8061 PRESSURE: 46859000 -109.491 258.279 198.383 258.279 319.894 6.93177 198.383 6.93177 228.113 GPRESSURE: 46859000 -36.7904 116.952 168.092 333.984 252.732 -27.4645 88.4033 -72.1597 229.7 PRESSAVG: 46859000 -31.1059 49.6632 0.0823191 49.6632 43.8507 9.99066 0.0823191 9.99066 3.96317 GPRESSAVG: 46859000 -29.716 46.4832 1.76639 49.604 43.5934 10.5508 -3.72586 10.9578 1.64141 TIMING: 46859000 CPU: 51003.4, 0.00894715/step Wall: 51003.4, 0.00894715/step, 7.80639 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46859000 1829.6718 10365.0369 6894.3778 82.0984 -67589.9794 -550.9080 0.0000 0.0000 22134.6461 -26835.0565 312.7959 -48969.7026 -26660.4647 311.2517 146.1721 148.5470 312082.1607 5.5693 5.1730 PRESSURE: 46859500 -502.315 12.2281 73.0413 12.2281 -404.884 -166.289 73.0413 -166.289 -66.8998 GPRESSURE: 46859500 -438.461 -102.7 128.617 -65.4112 -424.392 -227.514 105.698 -105.776 -28.7289 PRESSAVG: 46859500 25.6366 -55.7534 19.4534 -55.7534 2.70433 2.56682 19.4534 2.56682 7.31822 GPRESSAVG: 46859500 25.2799 -53.9406 18.8215 -55.6166 0.859188 3.22729 22.4885 5.60251 8.17504 TIMING: 46859500 CPU: 51007.9, 0.00903285/step Wall: 51007.9, 0.00903285/step, 7.87991 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46859500 1883.9773 10438.7466 6894.8754 82.0407 -67489.6957 -565.9088 0.0000 0.0000 22064.8510 -26691.1134 311.8096 -48755.9644 -26517.4463 312.9787 -324.6997 -297.1939 312366.2893 11.8864 11.4381 LDB: ============= START OF LOAD BALANCING ============== 51011.7 LDB: ============== END OF LOAD BALANCING =============== 51011.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51011.7 LDB: ============= START OF LOAD BALANCING ============== 51012 LDB: Largest compute 109 load 0.038781 is 13.0% of average load 0.298748 LDB: Average compute 0.011280 is 3.8% of average load 0.298748 LDB: TIME 51012 LOAD: AVG 0.298748 MAX 0.328105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51012.1 LOAD: AVG 0.298748 MAX 0.328105 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51012.1 LOAD: AVG 0.298748 MAX 0.315516 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51012.1 LDB: =============== DONE WITH MIGRATION ================ 51012.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46860000 441.628 151.276 -156.25 151.276 393.78 51.5112 -156.25 51.5112 -611.614 GPRESSURE: 46860000 464.447 37.8645 -200.996 100.49 322.915 103.552 -14.6054 -217.417 -556.46 PRESSAVG: 46860000 -6.40827 -25.6735 43.2969 -25.6735 14.2411 0.918578 43.2969 0.918578 7.15821 GPRESSAVG: 46860000 -3.13687 -26.1146 42.5757 -26.2322 10.9287 2.82864 42.421 1.51007 5.69384 TIMING: 46860000 CPU: 51012.4, 0.00899177/step Wall: 51012.4, 0.00899177/step, 7.84282 hours remaining, 3762.992188 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: 46860000 1850.0407 10302.1903 6895.9921 91.6427 -67377.7679 -642.5981 0.0000 0.0000 22073.1527 -26807.3475 311.9269 -48880.5002 -26638.0608 312.4622 74.5981 76.9672 312384.7745 4.9970 4.4952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46860000 WRITING COORDINATES TO DCD FILE AT STEP 46860000 WRITING COORDINATES TO RESTART FILE AT STEP 46860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46860500 33.1684 107.623 145.873 107.623 4.69157 -225.079 145.873 -225.079 216.437 GPRESSURE: 46860500 -63.442 171.982 270.952 69.4208 95.2744 -175.949 21.4758 -69.9104 259.423 PRESSAVG: 46860500 -64.1048 -9.35376 3.5259 -9.35376 7.89011 42.3483 3.5259 42.3483 -26.2885 GPRESSAVG: 46860500 -63.2963 -9.91891 6.14236 -9.87741 9.82814 43.46 4.01089 43.0878 -24.5513 TIMING: 46860500 CPU: 51016.9, 0.00895742/step Wall: 51016.9, 0.00895742/step, 7.81162 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46860500 1871.1847 10375.6545 6857.9868 98.4167 -67856.3662 -382.4119 0.0000 0.0000 21867.9073 -27167.6281 309.0264 -49035.5354 -27006.3327 310.4143 84.7656 97.0851 311442.5816 -27.5011 -26.0065 PRESSURE: 46861000 153.292 -161.784 -145.543 -161.784 -459.445 99.4708 -145.543 99.4708 278.194 GPRESSURE: 46861000 145.449 -62.031 -194.802 -42.7853 -399.647 -14.676 -160.075 287.367 271.811 PRESSAVG: 46861000 -40.1392 11.6429 40.4565 11.6429 -37.8209 1.092 40.4565 1.092 -16.6352 GPRESSAVG: 46861000 -38.59 10.7705 40.2617 10.5083 -38.7891 0.844317 41.8467 2.36213 -16.3687 TIMING: 46861000 CPU: 51021.4, 0.0088683/step Wall: 51021.4, 0.0088683/step, 7.73266 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46861000 1835.1461 10371.9529 6851.9860 89.8412 -67527.2412 -559.2432 0.0000 0.0000 22092.0982 -26845.4601 312.1946 -48937.5582 -26671.2925 310.8088 -9.3197 5.8708 312312.5785 -31.5318 -31.2493 LDB: ============= START OF LOAD BALANCING ============== 51026 LDB: ============== END OF LOAD BALANCING =============== 51026 LDB: =============== DONE WITH MIGRATION ================ 51026 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51026.3 LDB: Largest compute 2520 load 0.038895 is 13.0% of average load 0.299609 LDB: Average compute 0.011341 is 3.8% of average load 0.299609 LDB: TIME 51026.3 LOAD: AVG 0.299609 MAX 0.322047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51026.3 LOAD: AVG 0.299609 MAX 0.322047 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51026.3 LOAD: AVG 0.299609 MAX 0.317462 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51026.3 LDB: =============== DONE WITH MIGRATION ================ 51026.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46861500 580.206 225.927 -271.597 225.927 144.211 -201.231 -271.597 -201.231 -578.389 GPRESSURE: 46861500 656.982 142.492 -187.491 251.996 134.014 -251.109 -233.535 -310.753 -648.973 PRESSAVG: 46861500 -25.1982 6.49495 10.3024 6.49495 68.9491 2.27038 10.3024 2.27038 6.05938 GPRESSAVG: 46861500 -26.7905 6.21621 10.9838 3.834 70.2089 2.24153 9.42861 0.757835 4.10152 TIMING: 46861500 CPU: 51025.8, 0.00888129/step Wall: 51025.8, 0.00888129/step, 7.74276 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46861500 1924.5014 10396.4904 6875.9060 85.7700 -67717.8171 -566.9388 0.0000 0.0000 21893.6834 -27108.4048 309.3907 -49002.0882 -26931.4157 310.9524 48.6763 47.3409 310452.3827 16.6034 15.8400 PRESSURE: 46862000 470.821 -393.942 -17.8877 -393.942 -114.781 9.0235 -17.8877 9.0235 217.519 GPRESSURE: 46862000 561.513 -236.904 -51.9911 -377.024 -107.248 -19.1055 -107.054 149.847 231.038 PRESSAVG: 46862000 27.1305 30.7475 -0.432099 30.7475 7.01137 -10.7917 -0.432099 -10.7917 0.700251 GPRESSAVG: 46862000 29.8052 30.0403 -0.971227 32.4172 6.31876 -12.4685 0.860527 -9.68927 2.1874 TIMING: 46862000 CPU: 51030.2, 0.00886854/step Wall: 51030.2, 0.00886854/step, 7.73041 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46862000 1849.6934 10393.7732 6866.4069 86.9238 -67739.1637 -526.6728 0.0000 0.0000 21866.2891 -27202.7501 309.0036 -49069.0392 -27029.1837 310.9864 191.1864 228.4346 311730.6453 11.6140 12.7705 PRESSURE: 46862500 349.23 270.549 -57.1882 270.549 -354.221 258.392 -57.1882 258.392 -118.798 GPRESSURE: 46862500 398.81 148.181 -174.508 121.986 -193.192 221.871 109.265 11.5679 -244.023 PRESSAVG: 46862500 -27.6822 -10.2079 26.95 -10.2079 -1.77264 3.38089 26.95 3.38089 -31.144 GPRESSAVG: 46862500 -29.7496 -8.33347 27.8039 -9.19573 -1.32685 5.77426 27.2377 3.99733 -32.3685 TIMING: 46862500 CPU: 51034.7, 0.00891372/step Wall: 51034.7, 0.00891372/step, 7.76856 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46862500 1831.0887 10498.1766 6863.3222 87.8094 -67846.5737 -605.9445 0.0000 0.0000 21935.7030 -27236.4183 309.9845 -49172.1213 -27064.0139 310.3672 -41.2632 -12.8020 311620.6303 -20.1996 -21.1483 LDB: ============= START OF LOAD BALANCING ============== 51040.2 LDB: ============== END OF LOAD BALANCING =============== 51040.2 LDB: =============== DONE WITH MIGRATION ================ 51040.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51040.6 LDB: Largest compute 2534 load 0.036110 is 12.0% of average load 0.299804 LDB: Average compute 0.011322 is 3.8% of average load 0.299804 LDB: TIME 51040.6 LOAD: AVG 0.299804 MAX 0.323217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51040.6 LOAD: AVG 0.299804 MAX 0.323217 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51040.6 LOAD: AVG 0.299804 MAX 0.317387 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51040.6 LDB: =============== DONE WITH MIGRATION ================ 51040.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46863000 512.132 -56.8352 -279.063 -56.8352 293.982 -311.284 -279.063 -311.284 626.042 GPRESSURE: 46863000 723.178 -49.1472 -301.168 -271.881 224.146 -178.995 -326.738 -423.751 531.685 PRESSAVG: 46863000 -39.6452 6.05121 -2.25735 6.05121 20.2271 31.4381 -2.25735 31.4381 11.373 GPRESSAVG: 46863000 -37.9069 6.41885 -2.58855 4.19842 20.1384 31.2236 -0.367476 29.5884 10.6384 TIMING: 46863000 CPU: 51039.2, 0.00899536/step Wall: 51039.2, 0.00899536/step, 7.83846 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46863000 1906.7467 10475.5078 6879.5589 74.2925 -68014.8058 -384.6491 0.0000 0.0000 21897.8695 -27165.4795 309.4499 -49063.3490 -27001.6416 311.0256 477.3855 493.0031 311517.9235 -2.6817 -2.3767 PRESSURE: 46863500 -326.144 16.6728 -301.912 16.6728 1029.88 -54.4069 -301.912 -54.4069 210.01 GPRESSURE: 46863500 -233.171 5.8864 -317.329 47.8486 1032.2 -63.2003 -240.065 36.0903 113.627 PRESSAVG: 46863500 -83.7145 40.9773 -39.0494 40.9773 72.1111 -8.35191 -39.0494 -8.35191 -11.8038 GPRESSAVG: 46863500 -82.2077 40.6457 -40.0336 42.8101 70.7866 -7.75188 -40.8643 -7.27382 -12.0195 TIMING: 46863500 CPU: 51043.7, 0.00899883/step Wall: 51043.7, 0.00899883/step, 7.84023 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46863500 1896.5069 10454.0021 6927.6416 79.8670 -68184.9868 -357.9239 0.0000 0.0000 22274.4835 -26910.4096 314.7720 -49184.8931 -26730.4630 310.9044 304.5822 304.2186 310776.2053 -7.8024 -7.8135 PRESSURE: 46864000 571.987 79.1891 10.7412 79.1891 206.826 -191.164 10.7412 -191.164 763.711 GPRESSURE: 46864000 699.572 -157.735 53.082 105.962 143.369 -117.408 -57.4095 -92.673 730.108 PRESSAVG: 46864000 -33.0021 -14.0326 27.8139 -14.0326 -8.86638 -5.78174 27.8139 -5.78174 -5.67061 GPRESSAVG: 46864000 -32.6998 -15.3914 28.5268 -13.2894 -10.4084 -5.07735 26.2141 -3.51471 -5.07998 TIMING: 46864000 CPU: 51048.2, 0.00898241/step Wall: 51048.2, 0.00898241/step, 7.82467 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46864000 1862.0825 10292.6002 6841.3499 90.4219 -67786.4486 -563.7553 0.0000 0.0000 22056.1460 -27207.6034 311.6865 -49263.7494 -27031.0525 311.0663 514.1748 524.3498 311761.8954 -15.8464 -16.0627 PRESSURE: 46864500 -223.57 -77.1125 393.067 -77.1125 253.625 179.827 393.067 179.827 -566.596 GPRESSURE: 46864500 -238.837 -40.229 219.771 20.0263 295.304 424.337 317.145 -72.0876 -543.93 PRESSAVG: 46864500 -47.1665 19.3536 -37.244 19.3536 -14.0026 -11.1111 -37.244 -11.1111 -20.134 GPRESSAVG: 46864500 -48.9979 20.9239 -39.5637 19.3141 -12.3453 -12.3926 -35.4645 -11.4283 -20.6073 TIMING: 46864500 CPU: 51052.6, 0.00893909/step Wall: 51052.6, 0.00893909/step, 7.7857 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46864500 1927.9702 10393.7630 6913.3272 93.0142 -67457.4780 -749.1552 0.0000 0.0000 21930.5603 -26947.9982 309.9118 -48878.5585 -26779.4798 310.1773 -178.8469 -162.4880 311301.4119 -27.1010 -27.3169 LDB: ============= START OF LOAD BALANCING ============== 51054.6 LDB: ============== END OF LOAD BALANCING =============== 51054.6 LDB: =============== DONE WITH MIGRATION ================ 51054.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51054.9 LDB: Largest compute 113 load 0.038558 is 12.8% of average load 0.300757 LDB: Average compute 0.011356 is 3.8% of average load 0.300757 LDB: TIME 51055 LOAD: AVG 0.300757 MAX 0.329555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51055 LOAD: AVG 0.300757 MAX 0.329555 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51055 LOAD: AVG 0.300757 MAX 0.318725 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51055 LDB: =============== DONE WITH MIGRATION ================ 51055 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46865000 WRITING COORDINATES TO RESTART FILE AT STEP 46865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46865000 -549.339 41.9758 -28.4137 41.9758 -73.1246 -311.108 -28.4137 -311.108 -837.339 GPRESSURE: 46865000 -586.568 154.358 -25.4496 -11.2378 -59.4368 -353.22 175.577 -2.9119 -731.676 PRESSAVG: 46865000 6.31347 16.2864 13.1835 16.2864 -9.6726 -8.68092 13.1835 -8.68092 -7.27043 GPRESSAVG: 46865000 7.7633 15.4746 14.4713 15.7361 -9.02267 -10.7427 11.5621 -9.75227 -7.19657 TIMING: 46865000 CPU: 51057.1, 0.00893422/step Wall: 51057.1, 0.00893422/step, 7.78021 hours remaining, 3762.992188 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: 46865000 1871.4006 10345.9057 6892.6774 88.4194 -67383.8377 -803.9875 0.0000 0.0000 21887.5812 -27101.8410 309.3045 -48989.4222 -26920.9742 311.0997 -486.6008 -459.2268 313502.6311 -3.5432 -2.8186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46865000 PRESSURE: 46865500 97.2226 -106.509 -7.34345 -106.509 -397.944 157.119 -7.34345 157.119 -316.583 GPRESSURE: 46865500 77.0032 -200.544 72.4144 26.7633 -259.659 252.612 -56.1058 131.312 -381.058 PRESSAVG: 46865500 62.0846 14.778 -19.6626 14.778 -14.9017 -34.3095 -19.6626 -34.3095 -3.5763 GPRESSAVG: 46865500 63.1335 14.1208 -18.3679 17.6832 -17.266 -34.582 -18.6291 -34.6495 -3.77841 TIMING: 46865500 CPU: 51061.6, 0.00899366/step Wall: 51061.6, 0.00899366/step, 7.83073 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46865500 1882.7583 10415.1494 6839.1699 88.9032 -67525.4533 -821.9239 0.0000 0.0000 21889.0163 -27232.3800 309.3247 -49121.3963 -27057.1912 310.7919 -205.7681 -187.9045 310237.6926 14.5355 14.0297 PRESSURE: 46866000 -35.4859 -17.1731 210.235 -17.1731 -37.088 301.905 210.235 301.905 138.173 GPRESSURE: 46866000 -20.5361 -103.204 189.689 201.884 -84.6352 239.078 9.18236 266.993 205.766 PRESSAVG: 46866000 36.8672 -17.2814 40.3393 -17.2814 -72.1049 75.7313 40.3393 75.7313 0.826595 GPRESSAVG: 46866000 36.3728 -15.2214 41.516 -18.3088 -71.3888 76.5126 39.5087 75.523 2.75505 TIMING: 46866000 CPU: 51066.1, 0.00891768/step Wall: 51066.1, 0.00891768/step, 7.76334 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46866000 1888.8134 10395.7739 6839.7650 68.7137 -67644.7554 -532.7458 0.0000 0.0000 21828.7231 -27155.7121 308.4727 -48984.4352 -26989.7371 310.7027 21.8665 33.5316 311086.0034 -11.4704 -10.7536 LDB: ============= START OF LOAD BALANCING ============== 51068.9 LDB: ============== END OF LOAD BALANCING =============== 51068.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51068.9 LDB: ============= START OF LOAD BALANCING ============== 51069.3 LDB: Largest compute 85 load 0.036353 is 12.1% of average load 0.300856 LDB: Average compute 0.011335 is 3.8% of average load 0.300856 LDB: TIME 51069.3 LOAD: AVG 0.300856 MAX 0.339134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51069.3 LOAD: AVG 0.300856 MAX 0.339134 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51069.3 LOAD: AVG 0.300856 MAX 0.31882 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51069.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51069.3 PRESSURE: 46866500 506.58 207.555 121.042 207.555 83.3971 -279.167 121.042 -279.167 156.559 GPRESSURE: 46866500 521.71 310.973 299.702 44.9805 115.76 -231.32 -8.99334 -164.69 170.047 PRESSAVG: 46866500 50.5701 35.2513 -22.1318 35.2513 -90.4128 27.3666 -22.1318 27.3666 13.689 GPRESSAVG: 46866500 50.3753 35.8128 -21.9714 35.3087 -91.5903 29.037 -19.6292 26.0519 12.0701 TIMING: 46866500 CPU: 51070.5, 0.00896525/step Wall: 51070.5, 0.00896525/step, 7.8035 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46866500 1864.6717 10404.0756 6954.6595 78.3871 -67729.3478 -643.9822 0.0000 0.0000 21928.0163 -27143.5198 309.8759 -49071.5361 -26972.8941 310.4631 248.8455 269.1722 310355.6022 -8.7179 -9.7150 PRESSURE: 46867000 -610.161 -100.331 -173.204 -100.331 389.816 -269.074 -173.204 -269.074 485.052 GPRESSURE: 46867000 -509.994 20.8795 -163.103 -221.264 396.247 -202.434 -54.5758 -297.44 370.801 PRESSAVG: 46867000 59.5986 15.774 -7.35716 15.774 0.318161 -63.3934 -7.35716 -63.3934 19.9633 GPRESSAVG: 46867000 58.6851 15.3751 -7.89025 16.1419 -0.645132 -64.1831 -6.77357 -61.7688 19.7177 TIMING: 46867000 CPU: 51075.1, 0.00904174/step Wall: 51075.1, 0.00904174/step, 7.86883 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46867000 1854.6482 10321.6159 6838.6137 79.2769 -67808.7347 -613.5190 0.0000 0.0000 21731.9291 -27596.1699 307.1049 -49328.0990 -27429.6133 309.1675 88.2353 85.6847 311410.7644 26.6267 25.9192 PRESSURE: 46867500 -767.634 293.134 25.9007 293.134 -345.043 163.405 25.9007 163.405 178.351 GPRESSURE: 46867500 -667.74 242.03 88.9395 118.965 -294.672 22.3933 125.554 134.786 67.6269 PRESSAVG: 46867500 59.9368 -35.028 26.331 -35.028 -33.2964 -65.1939 26.331 -65.1939 38.0662 GPRESSAVG: 46867500 59.4723 -37.3934 25.3405 -35.6446 -33.6402 -65.2894 27.5311 -64.9984 37.6167 TIMING: 46867500 CPU: 51079.5, 0.00895793/step Wall: 51079.5, 0.00895793/step, 7.79464 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46867500 1883.1038 10225.2542 6816.3221 83.7792 -67561.2222 -727.4851 0.0000 0.0000 21799.1022 -27481.1458 308.0541 -49280.2480 -27310.2660 308.4443 -311.4421 -298.2617 310220.4879 21.5689 21.1496 LDB: ============= START OF LOAD BALANCING ============== 51083.3 LDB: ============== END OF LOAD BALANCING =============== 51083.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51083.3 LDB: ============= START OF LOAD BALANCING ============== 51083.7 LDB: Largest compute 2542 load 0.036710 is 12.2% of average load 0.299954 LDB: Average compute 0.011307 is 3.8% of average load 0.299954 LDB: TIME 51083.7 LOAD: AVG 0.299954 MAX 0.328085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51083.7 LOAD: AVG 0.299954 MAX 0.328085 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51083.7 LOAD: AVG 0.299954 MAX 0.317287 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51083.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51083.7 PRESSURE: 46868000 62.2933 -188.011 -391.456 -188.011 -1227.44 448.774 -391.456 448.774 -416.08 GPRESSURE: 46868000 -92.3784 -181.375 -200.761 -206.514 -1046.33 501.398 -387.5 308.029 -417.22 PRESSAVG: 46868000 60.5616 -52.1641 21.6891 -52.1641 -10.3081 6.31997 21.6891 6.31997 -4.74852 GPRESSAVG: 46868000 60.7119 -50.4668 21.0977 -51.6843 -9.25049 6.03776 19.9954 6.5666 -4.09953 TIMING: 46868000 CPU: 51084.1, 0.00900715/step Wall: 51084.1, 0.00900715/step, 7.83622 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46868000 1833.2964 10381.1018 6819.2934 81.7597 -67507.3864 -742.4258 0.0000 0.0000 21968.0504 -27166.3105 310.4416 -49134.3610 -26988.1194 309.8879 -527.0750 -518.6418 313409.1506 15.1683 15.7873 PRESSURE: 46868500 93.0388 -65.2373 66.8118 -65.2373 337.517 230.67 66.8118 230.67 -153.907 GPRESSURE: 46868500 173.122 -53.2476 297.364 -82.4839 267.054 102.465 128.225 177.802 -57.3297 PRESSAVG: 46868500 45.5602 -0.435683 0.821742 -0.435683 -71.0985 11.1006 0.821742 11.1006 -1.04767 GPRESSAVG: 46868500 46.3404 -1.91825 1.72749 -0.175823 -69.8817 11.7396 1.88013 11.0605 -0.339083 TIMING: 46868500 CPU: 51088.5, 0.00888987/step Wall: 51088.5, 0.00888987/step, 7.73295 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46868500 1851.3859 10446.6701 6822.3948 84.8285 -67619.0282 -644.0323 0.0000 0.0000 21759.3461 -27298.4352 307.4923 -49057.7813 -27131.9410 309.5289 92.2163 127.6156 311957.1383 -8.8620 -7.9601 PRESSURE: 46869000 -1.19233 -18.2578 -138.63 -18.2578 -38.4426 241.327 -138.63 241.327 -379.214 GPRESSURE: 46869000 -55.8983 45.3786 -66.3426 -174.315 71.5338 209.264 175.369 105.431 -362.541 PRESSAVG: 46869000 66.0828 -5.1156 6.32284 -5.1156 -63.4117 32.4164 6.32284 32.4164 5.51996 GPRESSAVG: 46869000 65.5295 -6.63965 7.75426 -5.83092 -61.7392 33.0532 8.35369 33.6656 3.36743 TIMING: 46869000 CPU: 51093, 0.00899674/step Wall: 51093, 0.00899674/step, 7.82466 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46869000 1880.4913 10422.4893 6862.2905 78.3781 -67732.8043 -588.3175 0.0000 0.0000 21990.4207 -27087.0518 310.7577 -49077.4726 -26926.5122 310.7571 -139.6162 -115.6353 311753.7117 2.7304 2.3859 LDB: ============= START OF LOAD BALANCING ============== 51097.6 LDB: ============== END OF LOAD BALANCING =============== 51097.6 LDB: =============== DONE WITH MIGRATION ================ 51097.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51098 LDB: Largest compute 280 load 0.041133 is 13.7% of average load 0.299744 LDB: Average compute 0.011326 is 3.8% of average load 0.299744 LDB: TIME 51098 LOAD: AVG 0.299744 MAX 0.336187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51098 LOAD: AVG 0.299744 MAX 0.336187 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51098 LOAD: AVG 0.299744 MAX 0.317282 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51098 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51098 PRESSURE: 46869500 -401.077 -286.564 182.866 -286.564 234.983 404.608 182.866 404.608 -77.4646 GPRESSURE: 46869500 -390.05 -46.0187 56.1909 -265.164 293.841 406.465 114.678 357.068 -116.623 PRESSAVG: 46869500 25.049 20.8963 -25.3762 20.8963 20.4112 45.0531 -25.3762 45.0531 0.330219 GPRESSAVG: 46869500 25.8646 21.7202 -26.5994 23.3257 18.1417 45.5378 -26.2878 42.7196 -0.581915 TIMING: 46869500 CPU: 51097.5, 0.0089717/step Wall: 51097.5, 0.0089717/step, 7.80164 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46869500 1911.4990 10375.5864 6813.5828 89.6020 -67583.6117 -606.3379 0.0000 0.0000 21930.4089 -27069.2706 309.9097 -48999.6795 -26900.3042 310.1700 -81.1864 -70.9440 312402.3327 15.2635 14.4748 WRITING COORDINATES TO DCD FILE AT STEP 46870000 WRITING COORDINATES TO RESTART FILE AT STEP 46870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46870000 193.987 136.818 -85.582 136.818 -149.239 -48.9372 -85.582 -48.9372 -219.386 GPRESSURE: 46870000 248.565 10.1426 -105.816 229.116 -29.5866 -52.7981 -183.689 -237.778 -349.211 PRESSAVG: 46870000 15.519 8.16723 -29.9426 8.16723 -5.18256 59.5947 -29.9426 59.5947 -20.5522 GPRESSAVG: 46870000 16.0999 7.83622 -30.7839 6.74472 -3.60889 60.8417 -31.0863 59.3554 -18.9414 TIMING: 46870000 CPU: 51102, 0.00897204/step Wall: 51102, 0.00897203/step, 7.80069 hours remaining, 3762.992188 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: 46870000 1919.8653 10515.1498 6854.6524 71.0127 -67580.3885 -642.3032 0.0000 0.0000 21908.8180 -26953.1933 309.6046 -48862.0113 -26785.0375 310.2212 -58.2125 -43.4107 311277.4281 -3.4052 -2.1501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46870000 PRESSURE: 46870500 -119.707 -11.6001 -174.026 -11.6001 -226.34 196.738 -174.026 196.738 -124.301 GPRESSURE: 46870500 -126.081 -11.5276 -88.2545 -343.523 -346.878 103.674 -84.7404 208.766 -2.42245 PRESSAVG: 46870500 -46.9775 -31.6454 -24.571 -31.6454 -6.74094 50.0418 -24.571 50.0418 20.6917 GPRESSAVG: 46870500 -47.3246 -32.0557 -24.2608 -33.2726 -9.48693 49.9624 -22.2119 51.7674 20.8214 TIMING: 46870500 CPU: 51106.5, 0.00897279/step Wall: 51106.5, 0.00897279/step, 7.8001 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46870500 1956.5871 10368.6907 6821.2882 76.5556 -67594.3386 -630.6592 0.0000 0.0000 21860.4287 -27141.4475 308.9208 -49001.8762 -26966.9659 311.2013 -156.7828 -158.4604 311060.3976 -11.0089 -11.9967 LDB: ============= START OF LOAD BALANCING ============== 51112 LDB: ============== END OF LOAD BALANCING =============== 51112 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51112 LDB: ============= START OF LOAD BALANCING ============== 51112.3 LDB: Largest compute 113 load 0.039563 is 13.1% of average load 0.301423 LDB: Average compute 0.011360 is 3.8% of average load 0.301423 LDB: TIME 51112.3 LOAD: AVG 0.301423 MAX 0.329484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51112.3 LOAD: AVG 0.301423 MAX 0.329484 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51112.3 LOAD: AVG 0.301423 MAX 0.318884 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51112.3 LDB: =============== DONE WITH MIGRATION ================ 51112.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46871000 108.229 -75.837 124.895 -75.837 -417.629 421.592 124.895 421.592 -67.031 GPRESSURE: 46871000 126.051 -44.6241 172.693 -155.817 -214.147 421.413 -64.294 500.658 -144.498 PRESSAVG: 46871000 -31.1759 21.4616 19.0657 21.4616 31.1541 -12.6506 19.0657 -12.6506 10.3249 GPRESSAVG: 46871000 -31.8091 19.7368 17.6317 24.0829 32.7713 -14.2235 18.8795 -11.4234 8.05897 TIMING: 46871000 CPU: 51110.9, 0.00895027/step Wall: 51110.9, 0.00895027/step, 7.77928 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46871000 1839.9594 10402.4871 6810.1686 81.9541 -67542.9313 -794.2896 0.0000 0.0000 21986.0140 -27216.6377 310.6955 -49202.6517 -27036.1698 310.2589 -125.4770 -77.5310 311649.3919 3.4344 3.0071 PRESSURE: 46871500 181.774 -315.298 -364.763 -315.298 -60.209 258.862 -364.763 258.862 173.356 GPRESSURE: 46871500 125.357 -391.512 -247.596 -312.077 -40.4973 481.691 -592.336 44.3977 260.62 PRESSAVG: 46871500 -16.69 -14.7424 30.6916 -14.7424 -55.4964 31.8297 30.6916 31.8297 9.82269 GPRESSAVG: 46871500 -15.8035 -13.2553 32.5289 -15.2925 -56.2832 35.1634 32.5751 31.5847 7.84119 TIMING: 46871500 CPU: 51115.4, 0.0089847/step Wall: 51115.4, 0.0089847/step, 7.80796 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46871500 1921.5228 10407.2865 6847.8619 81.3656 -67794.5066 -612.6343 0.0000 0.0000 22052.0688 -27097.0353 311.6289 -49149.1041 -26933.0152 310.7395 98.3072 115.1597 310962.5616 -20.7879 -21.4152 PRESSURE: 46872000 -130.659 -74.3867 29.6091 -74.3867 247.69 -4.19179 29.6091 -4.19179 -644.559 GPRESSURE: 46872000 26.6392 -182.137 26.9152 11.5543 11.6891 24.5816 20.5432 72.8951 -543.89 PRESSAVG: 46872000 75.228 28.8478 -59.4317 28.8478 1.22996 -4.33972 -59.4317 -4.33972 -7.72408 GPRESSAVG: 46872000 73.8435 28.3911 -59.7147 26.7019 -0.395076 -6.21199 -57.3625 -1.51694 -6.85123 TIMING: 46872000 CPU: 51119.9, 0.00892517/step Wall: 51119.9, 0.00892517/step, 7.75498 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46872000 1942.2527 10267.7055 6900.4643 70.2231 -67905.3542 -468.2636 0.0000 0.0000 21903.1389 -27289.8334 309.5243 -49192.9723 -27119.2858 309.6496 -175.8425 -168.5205 310697.3154 22.9113 22.1991 PRESSURE: 46872500 108.659 -202.881 -71.7228 -202.881 -102.552 -193.667 -71.7228 -193.667 321.334 GPRESSURE: 46872500 260.678 -410.949 -29.2433 -169.338 -197.057 -174.015 16.2617 -219.917 300.2 PRESSAVG: 46872500 -19.4215 -6.6697 -34.2344 -6.6697 9.32594 22.2163 -34.2344 22.2163 28.9022 GPRESSAVG: 46872500 -20.2656 -6.90509 -33.0343 -5.48473 8.54853 23.4997 -33.3688 20.6616 28.8176 TIMING: 46872500 CPU: 51124.3, 0.0088966/step Wall: 51124.3, 0.0088966/step, 7.72892 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46872500 1826.3057 10396.1913 6884.1102 92.3696 -67581.3751 -624.4608 0.0000 0.0000 21891.6456 -27115.2135 309.3619 -49006.8591 -26939.5887 309.9380 109.1469 121.2736 311283.3712 6.2689 5.7002 LDB: ============= START OF LOAD BALANCING ============== 51126.3 LDB: ============== END OF LOAD BALANCING =============== 51126.3 LDB: =============== DONE WITH MIGRATION ================ 51126.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51126.6 LDB: Largest compute 114 load 0.038746 is 12.9% of average load 0.300592 LDB: Average compute 0.011333 is 3.8% of average load 0.300592 LDB: TIME 51126.6 LOAD: AVG 0.300592 MAX 0.32552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51126.6 LOAD: AVG 0.300592 MAX 0.32552 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51126.6 LOAD: AVG 0.300592 MAX 0.31856 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51126.6 LDB: =============== DONE WITH MIGRATION ================ 51126.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46873000 237.175 -296.153 -3.68777 -296.153 498.343 -106.689 -3.68777 -106.689 -162.672 GPRESSURE: 46873000 277.307 -275.043 -133.739 -173.334 280.583 -61.2131 27.3198 50.2201 0.147566 PRESSAVG: 46873000 -3.54466 32.7338 -50.8441 32.7338 25.0229 9.56553 -50.8441 9.56553 -17.4211 GPRESSAVG: 46873000 -3.28381 32.6949 -52.7698 33.1553 25.0659 9.06371 -51.4696 11.1689 -16.772 TIMING: 46873000 CPU: 51128.8, 0.00893462/step Wall: 51128.8, 0.00893462/step, 7.76071 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46873000 1915.8116 10376.1271 6883.3924 77.4768 -67621.3146 -579.0257 0.0000 0.0000 22223.8974 -26723.6351 314.0571 -48947.5325 -26545.7502 310.6880 190.9485 186.0125 310966.6158 1.3524 1.6700 PRESSURE: 46873500 -193.303 230.969 -606.395 230.969 737.023 -32.0497 -606.395 -32.0497 276.252 GPRESSURE: 46873500 -239.382 412.404 -592.6 199.375 620.789 -108.481 -431.331 70.7837 446.426 PRESSAVG: 46873500 -22.5733 9.26784 -77.7114 9.26784 -10.0176 -3.83356 -77.7114 -3.83356 -10.8843 GPRESSAVG: 46873500 -22.0251 10.7096 -76.0833 10.2323 -10.3825 -5.98394 -76.9181 -4.70065 -13.1959 TIMING: 46873500 CPU: 51133.3, 0.00890679/step Wall: 51133.3, 0.0089068/step, 7.7353 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46873500 1849.4874 10347.7703 6900.1220 80.6546 -67350.1413 -677.6010 0.0000 0.0000 22002.9211 -26846.7870 310.9344 -48849.7081 -26668.7616 311.7088 273.3239 275.9446 312962.7285 -14.4917 -15.2012 PRESSURE: 46874000 306.523 -3.7009 -7.08696 -3.7009 -140.31 215.329 -7.08696 215.329 73.9388 GPRESSURE: 46874000 184.727 126.048 -58.4544 54.3274 148.991 264.773 -117.024 148.323 -11.9579 PRESSAVG: 46874000 -71.1865 39.2617 7.21532 39.2617 5.16047 42.5298 7.21532 42.5298 22.0409 GPRESSAVG: 46874000 -74.0099 37.2663 7.63781 39.677 5.38931 44.2732 6.18598 42.697 23.3652 TIMING: 46874000 CPU: 51137.7, 0.00891448/step Wall: 51137.7, 0.00891448/step, 7.74074 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46874000 1810.9291 10270.4773 6921.1916 82.3859 -67341.5715 -795.4622 0.0000 0.0000 22072.5258 -26979.5240 311.9180 -49052.0498 -26795.6199 311.0362 80.0504 107.2534 312033.8282 -14.6617 -15.0851 LDB: ============= START OF LOAD BALANCING ============== 51140.5 LDB: ============== END OF LOAD BALANCING =============== 51140.5 LDB: =============== DONE WITH MIGRATION ================ 51140.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51140.9 LDB: Largest compute 114 load 0.037796 is 12.6% of average load 0.300010 LDB: Average compute 0.011328 is 3.8% of average load 0.300010 LDB: TIME 51140.9 LOAD: AVG 0.30001 MAX 0.327156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51140.9 LOAD: AVG 0.30001 MAX 0.327156 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51140.9 LOAD: AVG 0.30001 MAX 0.317612 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51140.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51140.9 PRESSURE: 46874500 70.6003 128.55 65.2881 128.55 489.481 86.6638 65.2881 86.6638 -244.215 GPRESSURE: 46874500 87.5231 34.809 73.2052 154.458 565.443 100.234 57.7298 117.493 -217.45 PRESSAVG: 46874500 13.2599 12.5176 37.0776 12.5176 -14.8896 -27.1123 37.0776 -27.1123 31.4819 GPRESSAVG: 46874500 14.6562 14.7441 38.497 12.346 -13.7005 -28.9023 35.9924 -26.6701 32.8473 TIMING: 46874500 CPU: 51142.2, 0.00896379/step Wall: 51142.2, 0.00896379/step, 7.78231 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46874500 1907.0067 10247.4278 6922.2026 79.1541 -67609.6566 -530.0887 0.0000 0.0000 21979.5018 -27004.4521 310.6034 -48983.9540 -26829.7513 310.3348 105.2889 145.1719 311625.7074 9.9507 11.2677 WRITING COORDINATES TO DCD FILE AT STEP 46875000 WRITING COORDINATES TO RESTART FILE AT STEP 46875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46875000 -3.57967 63.8154 -45.4836 63.8154 -450.49 20.0625 -45.4836 20.0625 90.4409 GPRESSURE: 46875000 31.3658 102.123 -161.062 -95.0224 -368.469 165.452 40.6182 1.30294 3.72053 PRESSAVG: 46875000 4.93064 31.2995 70.8548 31.2995 29.4473 -10.3976 70.8548 -10.3976 11.9625 GPRESSAVG: 46875000 4.82034 30.1884 71.3404 29.7985 28.366 -11.0517 70.0152 -10.5946 11.8421 TIMING: 46875000 CPU: 51146.7, 0.00893294/step Wall: 51146.7, 0.00893294/step, 7.75429 hours remaining, 3762.992188 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: 46875000 1834.9323 10440.3373 6901.1729 97.6745 -67885.9598 -631.1061 0.0000 0.0000 22061.7417 -27181.2073 311.7656 -49242.9490 -27006.4549 310.5192 -121.2096 -111.1277 311564.2927 15.4468 15.0095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46875000 PRESSURE: 46875500 257.267 351.107 -111.996 351.107 331.367 -126.583 -111.996 -126.583 -337.653 GPRESSURE: 46875500 383.848 146.507 -45.8635 293.396 372.742 2.99983 -165.622 29.3756 -350.862 PRESSAVG: 46875500 21.8926 -32.824 -24.4265 -32.824 -21.7626 -24.4507 -24.4265 -24.4507 31.7658 GPRESSAVG: 46875500 21.661 -33.9433 -24.3619 -30.1574 -21.4471 -24.8675 -23.64 -23.5297 33.1334 TIMING: 46875500 CPU: 51151.2, 0.00899727/step Wall: 51151.2, 0.00899727/step, 7.80888 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46875500 1859.4078 10308.4491 6910.6791 78.2522 -67865.1620 -526.8958 0.0000 0.0000 22074.3206 -27160.9489 311.9434 -49235.2695 -26982.2374 311.2352 83.6603 135.2429 311044.0659 10.6319 11.1158 LDB: ============= START OF LOAD BALANCING ============== 51154.9 LDB: ============== END OF LOAD BALANCING =============== 51154.9 LDB: =============== DONE WITH MIGRATION ================ 51154.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51155.2 LDB: Largest compute 114 load 0.040291 is 13.4% of average load 0.300623 LDB: Average compute 0.011344 is 3.8% of average load 0.300623 LDB: TIME 51155.3 LOAD: AVG 0.300623 MAX 0.331381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51155.3 LOAD: AVG 0.300623 MAX 0.331381 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51155.3 LOAD: AVG 0.300623 MAX 0.31847 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51155.3 LDB: =============== DONE WITH MIGRATION ================ 51155.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46876000 -374.076 -422.697 -208.862 -422.697 174.318 -261.105 -208.862 -261.105 150.196 GPRESSURE: 46876000 -242.635 -396.974 -380.265 -210.079 136.553 -147.151 -92.8809 -184.579 62.4383 PRESSAVG: 46876000 36.2838 19.337 -39.9245 19.337 2.25969 14.7887 -39.9245 14.7887 -8.49473 GPRESSAVG: 46876000 37.5888 19.1188 -37.8966 16.9323 1.14478 16.0882 -39.3852 14.264 -8.80922 TIMING: 46876000 CPU: 51155.6, 0.00893498/step Wall: 51155.6, 0.00893498/step, 7.75358 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46876000 1818.7375 10170.0945 6836.5980 68.3994 -67588.7155 -651.4931 0.0000 0.0000 22176.0412 -27170.3380 313.3808 -49346.3792 -26988.7909 310.3929 -16.5207 -14.5480 311404.8041 10.0163 9.9748 PRESSURE: 46876500 -131.435 283.253 -242.119 283.253 48.4867 -254.483 -242.119 -254.483 284.879 GPRESSURE: 46876500 -162.151 100.866 -170.097 389.191 201.686 -281.613 -209.55 -46.6492 179.828 PRESSAVG: 46876500 18.3127 19.3436 -13.2645 19.3436 16.0377 -15.1787 -13.2645 -15.1787 -16.7801 GPRESSAVG: 46876500 18.0066 21.6007 -14.0602 19.043 17.9925 -14.5849 -11.0599 -14.7496 -16.8148 TIMING: 46876500 CPU: 51160.1, 0.00888181/step Wall: 51160.1, 0.00888181/step, 7.7062 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46876500 1856.0195 10356.3098 6842.7211 86.8124 -67748.6288 -530.9561 0.0000 0.0000 22083.0319 -27054.6902 312.0665 -49137.7221 -26883.9943 310.6383 67.3102 73.1211 312033.0525 5.8568 6.3948 PRESSURE: 46877000 85.4873 25.9138 -57.1361 25.9138 399.771 141.047 -57.1361 141.047 371.339 GPRESSURE: 46877000 132.911 61.7485 -34.7198 -13.8555 271.703 279.767 -116.555 135.759 492.585 PRESSAVG: 46877000 65.7462 1.42906 -52.1625 1.42906 2.35766 20.5901 -52.1625 20.5901 -3.32628 GPRESSAVG: 46877000 66.3217 1.89528 -51.5869 2.30581 0.955959 23.2362 -52.6167 19.061 -3.74809 TIMING: 46877000 CPU: 51164.5, 0.00884616/step Wall: 51164.5, 0.00884616/step, 7.67404 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46877000 1803.0327 10362.8811 6858.4669 81.7289 -67788.0344 -521.6403 0.0000 0.0000 22131.3703 -27072.1949 312.7496 -49203.5652 -26893.1390 311.3755 285.5326 299.0663 311506.6242 21.5925 21.1765 LDB: ============= START OF LOAD BALANCING ============== 51169.1 LDB: ============== END OF LOAD BALANCING =============== 51169.1 LDB: =============== DONE WITH MIGRATION ================ 51169.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51169.4 LDB: Largest compute 114 load 0.039236 is 13.1% of average load 0.300569 LDB: Average compute 0.011346 is 3.8% of average load 0.300569 LDB: TIME 51169.5 LOAD: AVG 0.300569 MAX 0.327616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51169.5 LOAD: AVG 0.300569 MAX 0.327616 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51169.5 LOAD: AVG 0.300569 MAX 0.318147 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51169.5 LDB: =============== DONE WITH MIGRATION ================ 51169.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46877500 135.942 -188.572 302.403 -188.572 -678.889 62.6775 302.403 62.6775 -314.344 GPRESSURE: 46877500 92.2673 -129.106 387.022 -118.204 -616.926 6.06846 237.595 309.32 -323.282 PRESSAVG: 46877500 51.7193 1.83185 80.6211 1.83185 -98.0144 -44.7332 80.6211 -44.7332 -5.60435 GPRESSAVG: 46877500 52.8872 0.829471 80.7904 1.81036 -97.5269 -47.0015 80.206 -44.3523 -7.28505 TIMING: 46877500 CPU: 51168.9, 0.00889255/step Wall: 51168.9, 0.00889255/step, 7.71305 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46877500 1915.6653 10299.1046 6924.9931 86.3733 -67767.5178 -597.7080 0.0000 0.0000 21941.3214 -27197.7680 310.0639 -49139.0894 -27030.1261 310.7869 -285.7635 -282.6468 311154.3012 -17.2998 -17.3082 PRESSURE: 46878000 -243.251 -220.71 -296.793 -220.71 123.834 131.942 -296.793 131.942 205.364 GPRESSURE: 46878000 -270.515 -315.724 -399.678 -0.104213 301.636 32.0618 -291.023 153.311 149.49 PRESSAVG: 46878000 19.5404 -71.9652 -19.6137 -71.9652 -74.3805 -50.2453 -19.6137 -50.2453 27.057 GPRESSAVG: 46878000 19.7865 -72.2243 -19.0348 -69.8799 -76.4415 -51.2985 -18.7009 -51.7003 26.4624 TIMING: 46878000 CPU: 51173.4, 0.00886549/step Wall: 51173.4, 0.00886549/step, 7.68835 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46878000 1820.3004 10500.9027 6865.1288 89.4955 -67926.3258 -564.5349 0.0000 0.0000 21956.0793 -27258.9539 310.2724 -49215.0332 -27091.7679 310.1649 28.6490 60.2033 312176.2309 -9.2610 -10.0642 PRESSURE: 46878500 1159.21 -190.799 -199.864 -190.799 589.955 -156.361 -199.864 -156.361 -610.687 GPRESSURE: 46878500 1034.17 -243.788 -212.274 -90.2758 669.29 -253.696 -65.449 -113.42 -575.373 PRESSAVG: 46878500 19.0857 -14.7983 30.4866 -14.7983 -20.1974 0.207883 30.4866 0.207883 -31.2025 GPRESSAVG: 46878500 18.5596 -14.8657 30.2594 -16.5713 -20.5446 -0.08273 30.6237 2.19805 -31.493 TIMING: 46878500 CPU: 51177.8, 0.00890748/step Wall: 51177.8, 0.00890748/step, 7.72352 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46878500 1832.0191 10326.0995 6842.0764 78.0249 -67698.2914 -536.9354 0.0000 0.0000 21938.4244 -27218.5825 310.0230 -49157.0069 -27046.4548 309.9762 379.4921 376.0300 311539.4999 -10.7714 -11.1593 LDB: ============= START OF LOAD BALANCING ============== 51183.3 LDB: ============== END OF LOAD BALANCING =============== 51183.3 LDB: =============== DONE WITH MIGRATION ================ 51183.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51183.7 LDB: Largest compute 113 load 0.037947 is 12.6% of average load 0.300689 LDB: Average compute 0.011332 is 3.8% of average load 0.300689 LDB: TIME 51183.7 LOAD: AVG 0.300689 MAX 0.320694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51183.7 LOAD: AVG 0.300689 MAX 0.320694 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51183.7 LOAD: AVG 0.300689 MAX 0.318227 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51183.7 LDB: =============== DONE WITH MIGRATION ================ 51183.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46879000 -1122.24 122.308 -213.901 122.308 -60.1665 -256.507 -213.901 -256.507 -566.946 GPRESSURE: 46879000 -1045.56 57.6713 -328.279 -1.54553 -130.61 -213.46 -75.6287 13.8226 -478.108 PRESSAVG: 46879000 8.36449 20.2211 37.0033 20.2211 -25.019 -26.3069 37.0033 -26.3069 -18.6853 GPRESSAVG: 46879000 10.3674 18.7393 34.9556 20.4326 -25.0137 -23.8753 35.6681 -26.1878 -17.2001 TIMING: 46879000 CPU: 51182.3, 0.00893394/step Wall: 51182.3, 0.00893394/step, 7.74523 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46879000 1877.0176 10300.1488 6900.5066 67.9548 -67342.5421 -918.1826 0.0000 0.0000 21946.8883 -27168.2086 310.1426 -49115.0969 -26996.3955 309.5822 -583.1180 -551.4259 312677.4246 -11.7799 -10.6154 PRESSURE: 46879500 547.151 -217.997 254.1 -217.997 -309.026 129.572 254.1 129.572 -75.1966 GPRESSURE: 46879500 642.984 -345.726 231.344 -199.448 -362.325 30.9583 298.504 169.64 -99.4319 PRESSAVG: 46879500 58.8074 -3.99504 -12.6704 -3.99504 -24.8817 -8.13432 -12.6704 -8.13432 0.201339 GPRESSAVG: 46879500 60.851 -4.09628 -12.0153 -2.76131 -26.0818 -9.69912 -10.1034 -8.19435 -1.14338 TIMING: 46879500 CPU: 51186.7, 0.0088814/step Wall: 51186.7, 0.0088814/step, 7.69845 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46879500 1823.2053 10266.8875 6900.5844 80.9372 -67613.0675 -626.7286 0.0000 0.0000 21956.0879 -27212.0939 310.2726 -49168.1818 -27035.2946 310.4083 54.3092 60.4088 311914.7498 11.3757 11.2086 WRITING COORDINATES TO DCD FILE AT STEP 46880000 WRITING COORDINATES TO RESTART FILE AT STEP 46880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46880000 -475.859 94.4671 -235.572 94.4671 -200.907 -275.572 -235.572 -275.572 416.198 GPRESSURE: 46880000 -547.737 139.865 -95.1804 30.1734 -17.0293 -75.5325 -330.293 -281.001 353.538 PRESSAVG: 46880000 23.814 -5.67413 -24.2316 -5.67413 21.0958 -6.39264 -24.2316 -6.39264 -23.3145 GPRESSAVG: 46880000 22.7458 -6.0064 -22.1754 -7.77872 19.8698 -6.90148 -24.559 -4.78864 -24.9677 TIMING: 46880000 CPU: 51191.2, 0.00895219/step Wall: 51191.2, 0.0089522/step, 7.75857 hours remaining, 3762.992188 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: 46880000 1836.8163 10425.2277 6896.5778 89.0619 -67486.6896 -689.2462 0.0000 0.0000 21996.5479 -26931.7042 310.8443 -48928.2521 -26745.5853 310.5536 -86.8560 -70.4093 312040.5071 7.1985 5.8826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46880000 PRESSURE: 46880500 232.022 67.2655 324.212 67.2655 -188.641 -208.285 324.212 -208.285 276.852 GPRESSURE: 46880500 230.067 -18.2566 118.263 68.1651 -228.309 -187.165 410.85 -60.9293 402.515 PRESSAVG: 46880500 50.3481 27.7442 33.6811 27.7442 -20.3464 10.6535 33.6811 10.6535 34.0342 GPRESSAVG: 46880500 51.0143 29.0471 33.0593 27.52 -22.0955 11.3067 35.5271 10.8634 34.5526 TIMING: 46880500 CPU: 51195.7, 0.00892107/step Wall: 51195.7, 0.00892107/step, 7.73035 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46880500 1864.9878 10334.7179 6903.5252 90.3832 -67833.6535 -596.0839 0.0000 0.0000 22161.7783 -27074.3451 313.1793 -49236.1234 -26903.3301 310.9697 106.7442 134.7577 311620.1085 21.3453 21.1571 LDB: ============= START OF LOAD BALANCING ============== 51197.6 LDB: ============== END OF LOAD BALANCING =============== 51197.6 LDB: =============== DONE WITH MIGRATION ================ 51197.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51198 LDB: Largest compute 120 load 0.038138 is 12.7% of average load 0.300357 LDB: Average compute 0.011326 is 3.8% of average load 0.300357 LDB: TIME 51198 LOAD: AVG 0.300357 MAX 0.329329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51198 LOAD: AVG 0.300357 MAX 0.329329 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51198 LOAD: AVG 0.300357 MAX 0.318208 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51198 LDB: =============== DONE WITH MIGRATION ================ 51198 Info: useSync: 1 useProxySync: 0 PRESSURE: 46881000 393.015 -197.586 81.404 -197.586 58.8115 304.792 81.404 304.792 -252.27 GPRESSURE: 46881000 279.888 -109.651 29.0609 -159.54 157.388 397.87 63.8684 204.885 -197.63 PRESSAVG: 46881000 3.70732 -1.077 -9.92396 -1.077 1.75558 42.9081 -9.92396 42.9081 -15.705 GPRESSAVG: 46881000 1.92586 -0.351018 -10.7705 -3.13449 2.41972 40.9492 -10.1037 44.1042 -17.3736 TIMING: 46881000 CPU: 51200.1, 0.00890201/step Wall: 51200.1, 0.00890201/step, 7.7126 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46881000 1898.6938 10445.2113 6815.7020 84.1638 -67719.2951 -599.4419 0.0000 0.0000 21955.2069 -27119.7592 310.2601 -49074.9661 -26950.4806 309.4652 66.5189 79.8820 311073.6033 -3.4140 -4.3427 PRESSURE: 46881500 -159.857 19.6287 8.83452 19.6287 -148.583 90.3764 8.83452 90.3764 -239.559 GPRESSURE: 46881500 -9.05513 65.3805 120.321 -118.023 -207.145 238.226 32.835 84.1738 -226.201 PRESSAVG: 46881500 -11.0621 -45.9548 -10.5324 -45.9548 -8.56691 -16.5899 -10.5324 -16.5899 5.08805 GPRESSAVG: 46881500 -12.7176 -47.5855 -10.7937 -47.4719 -8.94121 -14.5808 -9.85336 -16.1468 5.08752 TIMING: 46881500 CPU: 51204.5, 0.00883882/step Wall: 51204.5, 0.00883882/step, 7.65662 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46881500 1916.8331 10306.7934 6863.3925 85.2586 -67701.9825 -514.8773 0.0000 0.0000 21999.5631 -27045.0192 310.8869 -49044.5823 -26882.9351 310.5029 -182.6664 -147.4670 309992.2084 -4.8470 -5.5238 PRESSURE: 46882000 -301.223 109.329 218.167 109.329 -76.5292 357.312 218.167 357.312 -554.601 GPRESSURE: 46882000 -228.911 173.307 383.751 213.335 -130.936 310.501 234.099 83.6889 -494.47 PRESSAVG: 46882000 -80.8335 -25.0427 33.6906 -25.0427 24.1631 7.11451 33.6906 7.11451 -1.85083 GPRESSAVG: 46882000 -81.2509 -23.1011 32.7328 -26.4557 22.9823 5.7754 32.6297 5.80967 -0.510935 TIMING: 46882000 CPU: 51209, 0.00888341/step Wall: 51209, 0.00888341/step, 7.69402 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46882000 1826.1519 10339.5577 6852.2048 77.3845 -67743.4699 -699.8086 0.0000 0.0000 22100.0482 -27247.9313 312.3069 -49347.9795 -27079.9926 310.6404 -310.7846 -284.7720 311072.3443 -19.5071 -19.5932 LDB: ============= START OF LOAD BALANCING ============== 51211.8 LDB: ============== END OF LOAD BALANCING =============== 51211.8 LDB: =============== DONE WITH MIGRATION ================ 51211.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51212.2 LDB: Largest compute 120 load 0.037132 is 12.4% of average load 0.300473 LDB: Average compute 0.011339 is 3.8% of average load 0.300473 LDB: TIME 51212.2 LOAD: AVG 0.300473 MAX 0.319898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51212.2 LOAD: AVG 0.300473 MAX 0.319898 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51212.2 LOAD: AVG 0.300473 MAX 0.31785 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51212.2 LDB: =============== DONE WITH MIGRATION ================ 51212.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46882500 758.41 210.498 260.447 210.498 -372.422 -20.008 260.447 -20.008 473.006 GPRESSURE: 46882500 638.124 159.203 231.504 150.42 -218.029 -187.64 214.889 -90.0974 521.126 PRESSAVG: 46882500 -64.223 -20.1122 -54.5259 -20.1122 12.6358 -8.67366 -54.5259 -8.67366 3.11616 GPRESSAVG: 46882500 -64.1367 -23.1093 -56.38 -20.3551 13.3686 -8.52923 -51.6149 -7.22349 3.25594 TIMING: 46882500 CPU: 51213.4, 0.00888426/step Wall: 51213.4, 0.00888426/step, 7.69352 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46882500 1869.0158 10275.7986 6826.7502 93.8471 -67725.4041 -744.6083 0.0000 0.0000 21847.1886 -27557.4122 308.7337 -49404.6008 -27386.8303 310.0258 286.3314 313.7401 311192.3434 -16.1570 -15.8374 PRESSURE: 46883000 -74.5472 -75.5074 -241.784 -75.5074 -267.789 -257.964 -241.784 -257.964 -196.489 GPRESSURE: 46883000 -55.6558 -150.869 -79.5684 39.5204 -52.3705 -470.84 -45.3991 -223.602 -336.16 PRESSAVG: 46883000 -24.7623 1.56892 -11.8025 1.56892 61.2124 -74.5506 -11.8025 -74.5506 36.7001 GPRESSAVG: 46883000 -25.0238 3.17214 -10.5183 2.38676 60.6827 -73.9871 -13.6573 -75.168 36.3663 TIMING: 46883000 CPU: 51217.9, 0.0089086/step Wall: 51217.9, 0.0089086/step, 7.71336 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46883000 1880.8882 10248.9204 6799.4496 103.2352 -67642.0037 -674.8865 0.0000 0.0000 21787.2555 -27497.1414 307.8867 -49284.3968 -27325.9475 308.6728 -179.6082 -148.0620 312290.9932 24.3834 24.0084 PRESSURE: 46883500 91.5115 175.505 -361.21 175.505 -35.5282 -165.03 -361.21 -165.03 -450.207 GPRESSURE: 46883500 36.6882 154.894 -209.257 295.187 86.0091 -114.732 -378.116 -142.35 -406.446 PRESSAVG: 46883500 33.8452 -11.9369 -46.8028 -11.9369 24.5939 -17.3471 -46.8028 -17.3471 -8.31878 GPRESSAVG: 46883500 31.9309 -13.4854 -47.1011 -12.9815 24.1776 -18.4008 -46.2425 -18.4591 -7.47524 TIMING: 46883500 CPU: 51222.3, 0.00891555/step Wall: 51222.3, 0.00891555/step, 7.71814 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46883500 1897.1174 10344.6244 6842.1497 83.5037 -67726.4797 -655.3050 0.0000 0.0000 22046.4967 -27167.8928 311.5502 -49214.3895 -26995.5899 310.1628 -131.4078 -94.5829 312327.2918 16.7068 16.2111 LDB: ============= START OF LOAD BALANCING ============== 51226.1 LDB: ============== END OF LOAD BALANCING =============== 51226.1 LDB: =============== DONE WITH MIGRATION ================ 51226.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51226.4 LDB: Largest compute 2616 load 0.036727 is 12.2% of average load 0.301401 LDB: Average compute 0.011396 is 3.8% of average load 0.301401 LDB: TIME 51226.4 LOAD: AVG 0.301401 MAX 0.327505 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51226.4 LOAD: AVG 0.301401 MAX 0.327505 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51226.4 LOAD: AVG 0.301401 MAX 0.318728 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51226.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51226.4 PRESSURE: 46884000 38.5361 259.727 28.8862 259.727 -225.004 -10.5505 28.8862 -10.5505 479.728 GPRESSURE: 46884000 197.992 382.481 78.8571 224.856 -324.941 -3.59184 228.946 108.989 497.761 PRESSAVG: 46884000 -25.6628 -17.4712 -38.4107 -17.4712 -9.73043 -0.0217882 -38.4107 -0.0217881 -5.44209 GPRESSAVG: 46884000 -24.7932 -16.4759 -40.3057 -18.0675 -10.6664 -1.59872 -39.6821 -1.62452 -6.95406 TIMING: 46884000 CPU: 51226.8, 0.00892563/step Wall: 51226.8, 0.00892564/step, 7.72563 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46884000 1881.8665 10380.9341 6839.7636 88.7754 -67619.0510 -755.8540 0.0000 0.0000 21986.2047 -27197.3608 310.6982 -49183.5654 -27026.2523 310.3177 97.7533 123.6040 311680.7206 -13.6118 -14.1379 PRESSURE: 46884500 173.699 152.58 336.543 152.58 -222.235 -169.227 336.543 -169.227 311.49 GPRESSURE: 46884500 166.861 109.771 374.784 127.3 -206.99 -196.993 301.225 -223.273 379.219 PRESSAVG: 46884500 -12.9749 -40.8771 2.88838 -40.8771 13.081 -51.7812 2.88838 -51.7812 -4.71767 GPRESSAVG: 46884500 -13.8309 -41.9711 3.21075 -41.9314 13.2178 -51.6426 3.00786 -50.9805 -4.04151 TIMING: 46884500 CPU: 51231.2, 0.00889984/step Wall: 51231.2, 0.00889984/step, 7.70207 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46884500 1900.2208 10284.1086 6845.9217 85.5500 -67729.6310 -705.0878 0.0000 0.0000 21921.0214 -27397.8963 309.7770 -49318.9176 -27232.7150 309.7573 87.6515 113.0301 311529.4547 -1.5372 -1.5515 WRITING COORDINATES TO DCD FILE AT STEP 46885000 WRITING COORDINATES TO RESTART FILE AT STEP 46885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46885000 576.31 101.791 111.521 101.791 153.484 -243.214 111.521 -243.214 144.801 GPRESSURE: 46885000 448.784 91.9419 162.528 49.5874 224.083 -198.66 137.669 -282.654 212.433 PRESSAVG: 46885000 -4.78107 -5.71148 -2.14553 -5.71148 -41.9249 -44.1783 -2.14553 -44.1783 -9.00323 GPRESSAVG: 46885000 -5.75881 -5.90336 -2.22549 -6.35254 -41.5159 -41.4666 -2.3571 -44.1885 -9.17247 TIMING: 46885000 CPU: 51235.7, 0.00891425/step Wall: 51235.7, 0.00891425/step, 7.7133 hours remaining, 3762.992188 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: 46885000 1844.0348 10476.3084 6824.6605 76.1655 -67731.6564 -513.0072 0.0000 0.0000 21985.8795 -27037.6151 310.6936 -49023.4945 -26871.9765 310.1274 291.5317 295.0999 312083.7617 -18.5697 -18.8157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46885000 LDB: ============= START OF LOAD BALANCING ============== 51240.3 LDB: ============== END OF LOAD BALANCING =============== 51240.3 LDB: =============== DONE WITH MIGRATION ================ 51240.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51240.7 LDB: Largest compute 280 load 0.038353 is 12.7% of average load 0.301127 LDB: Average compute 0.011359 is 3.8% of average load 0.301127 LDB: TIME 51240.7 LOAD: AVG 0.301127 MAX 0.326163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51240.7 LOAD: AVG 0.301127 MAX 0.326163 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51240.7 LOAD: AVG 0.301127 MAX 0.318996 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51240.7 LDB: =============== DONE WITH MIGRATION ================ 51240.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46885500 -410.609 -75.9212 341.996 -75.9212 -223.313 -407.854 341.996 -407.854 838.13 GPRESSURE: 46885500 -362.099 -89.2342 385.594 -65.7264 -219.505 -208.391 227.446 -571.298 846.633 PRESSAVG: 46885500 74.3111 -61.9001 -42.9237 -61.9001 -35.4183 -7.31694 -42.9237 -7.31694 13.7882 GPRESSAVG: 46885500 74.2351 -60.006 -44.704 -59.357 -36.9139 -5.31257 -42.3387 -6.89637 11.3858 TIMING: 46885500 CPU: 51240.2, 0.00900403/step Wall: 51240.2, 0.00900403/step, 7.78974 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46885500 1924.3092 10339.9630 6887.8808 74.4952 -67791.3227 -539.5936 0.0000 0.0000 22140.2954 -26963.9728 312.8757 -49104.2682 -26795.2980 310.9799 68.0692 88.3427 311283.3781 17.5603 16.2356 PRESSURE: 46886000 312.742 196.037 -159.651 196.037 -101.67 272.225 -159.651 272.225 -389.508 GPRESSURE: 46886000 332.403 6.29863 -208.98 194.846 -78.165 465.628 -223.339 147.38 -337.527 PRESSAVG: 46886000 15.4081 -8.89228 5.73716 -8.89228 -4.89786 -38.8749 5.73716 -38.8749 14.6127 GPRESSAVG: 46886000 14.2696 -8.48552 3.50487 -7.33999 -3.73864 -37.824 7.10137 -37.6182 14.6195 TIMING: 46886000 CPU: 51244.7, 0.00893011/step Wall: 51244.7, 0.00893011/step, 7.72455 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46886000 1943.8284 10520.7245 6882.7364 80.2713 -67793.4956 -545.8681 0.0000 0.0000 21696.5726 -27215.2305 306.6052 -48911.8031 -27052.6098 310.4299 -59.4786 -27.7632 311441.8317 8.3743 8.3835 PRESSURE: 46886500 -186.28 30.7532 -161.429 30.7532 -153.454 -76.6745 -161.429 -76.6745 -425.617 GPRESSURE: 46886500 -79.3869 -206.885 -132.62 84.5383 -185.331 -71.4397 -139.571 -129.57 -508.092 PRESSAVG: 46886500 31.6821 -42.2465 -41.7025 -42.2465 23.0086 1.73847 -41.7025 1.73847 13.4558 GPRESSAVG: 46886500 32.3922 -42.8378 -39.3499 -44.7388 26.5018 -0.925459 -43.6063 1.66232 12.8546 TIMING: 46886500 CPU: 51249.1, 0.00891837/step Wall: 51249.1, 0.00891837/step, 7.71315 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46886500 1945.5778 10441.4867 6925.6286 80.9147 -67726.4249 -494.7536 0.0000 0.0000 21891.9388 -26935.6319 309.3660 -48827.5707 -26765.5349 310.7687 -255.1170 -257.6031 311109.1238 22.7155 23.9162 LDB: ============= START OF LOAD BALANCING ============== 51254.6 LDB: ============== END OF LOAD BALANCING =============== 51254.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51254.6 LDB: ============= START OF LOAD BALANCING ============== 51255 LDB: Largest compute 114 load 0.038982 is 13.0% of average load 0.300756 LDB: Average compute 0.011359 is 3.8% of average load 0.300756 LDB: TIME 51255 LOAD: AVG 0.300756 MAX 0.324791 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51255 LOAD: AVG 0.300756 MAX 0.324791 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51255 LOAD: AVG 0.300756 MAX 0.318619 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51255 LDB: =============== DONE WITH MIGRATION ================ 51255 Info: useSync: 1 useProxySync: 0 PRESSURE: 46887000 -297.102 22.6004 -40.8047 22.6004 -563.597 196.569 -40.8047 196.569 625.799 GPRESSURE: 46887000 -115.848 64.1049 -40.2385 -93.2443 -628.727 130.858 -150.585 -30.6742 496.482 PRESSAVG: 46887000 7.73394 -76.1297 -18.0762 -76.1297 8.72448 -41.2066 -18.0762 -41.2066 -14.2452 GPRESSAVG: 46887000 7.73818 -77.0177 -19.285 -77.7973 9.89336 -40.5369 -20.5061 -40.6057 -15.4175 TIMING: 46887000 CPU: 51253.6, 0.0089283/step Wall: 51253.6, 0.0089283/step, 7.7205 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46887000 1879.8823 10450.2155 6860.1362 93.2694 -67580.4781 -684.1777 0.0000 0.0000 21942.8243 -27038.3282 310.0851 -48981.1525 -26867.0174 310.9806 -78.3000 -82.6978 311918.4970 0.7378 0.7380 PRESSURE: 46887500 287.314 -220.383 -143.572 -220.383 322.999 1.99572 -143.572 1.99572 -128.193 GPRESSURE: 46887500 390.325 -48.7292 -28.6547 -76.9707 289.651 58.1338 -207.297 3.08358 -108.846 PRESSAVG: 46887500 -27.8273 -10.7455 -48.8541 -10.7455 -10.8764 -51.6585 -48.8541 -51.6585 -14.9647 GPRESSAVG: 46887500 -27.1171 -10.8172 -48.5322 -11.7108 -11.7458 -52.5364 -48.0548 -49.0486 -13.2776 TIMING: 46887500 CPU: 51258.1, 0.00895042/step Wall: 51258.1, 0.00895043/step, 7.73839 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46887500 1838.8400 10262.2759 6785.7216 86.0220 -67641.9837 -536.1096 0.0000 0.0000 21906.4102 -27298.8235 309.5705 -49205.2337 -27128.1350 310.5697 160.7067 190.3767 311612.2919 -17.8895 -17.3802 PRESSURE: 46888000 592.933 195.694 383.79 195.694 111.867 -119.483 383.79 -119.483 -393.441 GPRESSURE: 46888000 584.104 269.81 443.88 204.938 117.143 -145.519 307.602 -120.461 -312.697 PRESSAVG: 46888000 -14.9568 41.8235 -6.30116 41.8235 -1.10571 -58.8154 -6.30116 -58.8154 4.92815 GPRESSAVG: 46888000 -16.641 41.462 -5.71202 39.919 0.025889 -59.4049 -5.68414 -58.4492 5.81131 TIMING: 46888000 CPU: 51262.5, 0.0089269/step Wall: 51262.5, 0.0089269/step, 7.71681 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46888000 1851.2190 10437.6224 6775.6589 78.9876 -67693.6103 -479.3255 0.0000 0.0000 21750.2200 -27279.2279 307.3633 -49029.4479 -27110.8438 309.6221 103.7862 129.5165 312402.8670 -3.7115 -3.6013 PRESSURE: 46888500 -148.766 68.1162 13.5043 68.1162 -36.9075 134.168 13.5043 134.168 28.4889 GPRESSURE: 46888500 -145.323 -92.3088 -101.681 193.782 -62.6565 -51.4126 -83.5439 76.4098 68.6141 PRESSAVG: 46888500 -3.80649 -48.7152 -8.5863 -48.7152 -10.7864 -37.1089 -8.5863 -37.1089 -14.5391 GPRESSAVG: 46888500 -1.72393 -47.3831 -10.0304 -48.0251 -10.962 -36.3348 -8.80866 -35.5031 -14.6637 TIMING: 46888500 CPU: 51267, 0.00899255/step Wall: 51267, 0.00899255/step, 7.77231 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46888500 1852.9111 10242.2994 6854.1544 73.6786 -67602.8349 -678.7894 0.0000 0.0000 21898.0493 -27360.5315 309.4524 -49258.5808 -27190.4419 309.6091 -52.3949 -46.4550 311909.5410 -9.7107 -9.1165 LDB: ============= START OF LOAD BALANCING ============== 51269 LDB: ============== END OF LOAD BALANCING =============== 51269 LDB: =============== DONE WITH MIGRATION ================ 51269 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51269.3 LDB: Largest compute 2492 load 0.037997 is 12.7% of average load 0.300220 LDB: Average compute 0.011348 is 3.8% of average load 0.300220 LDB: TIME 51269.3 LOAD: AVG 0.30022 MAX 0.325054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51269.3 LOAD: AVG 0.30022 MAX 0.325054 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51269.3 LOAD: AVG 0.30022 MAX 0.317869 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51269.3 LDB: =============== DONE WITH MIGRATION ================ 51269.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46889000 -267.563 53.5188 177.936 53.5188 95.6822 -25.9227 177.936 -25.9227 -238.233 GPRESSURE: 46889000 -228.093 125.739 264.16 182.431 -11.424 32.939 138.162 -50.3962 -135.508 PRESSAVG: 46889000 -27.9099 24.6142 -86.7914 24.6142 20.2554 -28.6575 -86.7914 -28.6575 -11.5602 GPRESSAVG: 46889000 -29.0909 21.1791 -86.6273 25.2814 19.0216 -28.0936 -85.6201 -31.7172 -10.7638 TIMING: 46889000 CPU: 51271.5, 0.00894784/step Wall: 51271.5, 0.00894784/step, 7.73243 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46889000 1865.7915 10378.0260 6813.9828 88.9678 -67914.2751 -466.3419 0.0000 0.0000 21935.4145 -27298.4343 309.9804 -49233.8489 -27125.2323 309.3953 -136.7048 -125.0082 310548.4000 -6.4049 -6.9444 PRESSURE: 46889500 -93.0701 -70.5606 -268.063 -70.5606 -24.714 -79.2714 -268.063 -79.2714 -135.901 GPRESSURE: 46889500 -156.169 -50.0029 -206.758 -74.6514 175.42 -28.8387 -300.997 0.912537 -198.823 PRESSAVG: 46889500 -31.6016 -28.6009 -7.15696 -28.6009 42.3986 68.6222 -7.15696 68.6222 -14.5966 GPRESSAVG: 46889500 -31.836 -28.8655 -6.58938 -30.4716 41.6712 67.9627 -3.04122 70.6702 -15.086 TIMING: 46889500 CPU: 51276, 0.00890732/step Wall: 51276, 0.00890731/step, 7.69617 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46889500 1857.2797 10383.5321 6904.9486 91.5468 -68243.2658 -374.0168 0.0000 0.0000 21863.5403 -27516.4352 308.9647 -49379.9754 -27338.1324 309.6826 -84.5618 -59.8572 310420.3921 -1.2665 -1.7502 WRITING COORDINATES TO DCD FILE AT STEP 46890000 WRITING COORDINATES TO RESTART FILE AT STEP 46890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46890000 -233.751 133.253 132.433 133.253 120.166 210.868 132.433 210.868 311.129 GPRESSURE: 46890000 -46.341 64.2991 103.857 137.069 31.4462 23.496 54.1019 185.843 316.713 PRESSAVG: 46890000 -16.2515 -21.9991 14.0119 -21.9991 -18.4051 -24.8977 14.0119 -24.8977 28.8101 GPRESSAVG: 46890000 -14.8948 -20.2375 15.3611 -22.3543 -16.9773 -25.6885 11.6791 -23.883 28.6741 TIMING: 46890000 CPU: 51281.8, 0.011644/step Wall: 51281.8, 0.011644/step, 10.0591 hours remaining, 3762.992188 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: 46890000 1873.1991 10434.6685 6862.3681 79.8160 -67846.1308 -656.5064 0.0000 0.0000 22082.0239 -27170.5616 312.0522 -49252.5854 -27006.0633 309.8444 65.8484 100.6059 310568.0428 -1.9488 -1.0660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46890000 LDB: ============= START OF LOAD BALANCING ============== 51284.6 LDB: ============== END OF LOAD BALANCING =============== 51284.6 LDB: =============== DONE WITH MIGRATION ================ 51284.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51285 LDB: Largest compute 2530 load 0.037889 is 12.6% of average load 0.300413 LDB: Average compute 0.011324 is 3.8% of average load 0.300413 LDB: TIME 51285 LOAD: AVG 0.300413 MAX 0.324804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51285 LOAD: AVG 0.300413 MAX 0.324804 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51285 LOAD: AVG 0.300413 MAX 0.316616 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51285 LDB: =============== DONE WITH MIGRATION ================ 51285 Info: useSync: 1 useProxySync: 0 PRESSURE: 46890500 1066.86 351.596 -168.874 351.596 -175.7 -64.4587 -168.874 -64.4587 143.973 GPRESSURE: 46890500 1155.78 269.774 12.6798 266.386 -219.198 -100.452 -21.3106 -171.9 135.805 PRESSAVG: 46890500 58.1853 16.8983 47.555 16.8983 -68.1002 -22.7198 47.555 -22.7198 -31.7507 GPRESSAVG: 46890500 58.8176 13.9379 47.8922 16.9738 -68.2695 -22.2584 48.7755 -23.4473 -31.3945 TIMING: 46890500 CPU: 51286.3, 0.00897769/step Wall: 51286.3, 0.00897769/step, 7.75448 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46890500 1892.9064 10483.1309 6835.9074 90.4869 -67957.2419 -447.7708 0.0000 0.0000 21978.2315 -27124.3496 310.5855 -49102.5811 -26956.7267 310.2866 345.0447 357.4629 310913.4577 -13.8885 -13.6155 PRESSURE: 46891000 -296.969 148.963 -142.346 148.963 -501.697 155.182 -142.346 155.182 5.77439 GPRESSURE: 46891000 -226.525 97.1758 -126.195 7.20002 -472.329 107.234 5.68184 21.1886 -83.9553 PRESSAVG: 46891000 44.8263 27.0168 -48.7821 27.0168 -48.5694 -29.9715 -48.7821 -29.9715 10.205 GPRESSAVG: 46891000 44.7246 27.7059 -48.9294 29.6138 -47.7333 -29.439 -46.089 -31.1171 10.3854 TIMING: 46891000 CPU: 51290.8, 0.00898717/step Wall: 51290.8, 0.00898717/step, 7.76142 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46891000 1900.4932 10467.8126 6893.0334 81.1601 -67826.8501 -516.8392 0.0000 0.0000 21868.1546 -27133.0354 309.0299 -49001.1900 -26953.5333 311.0534 -264.2973 -260.9362 311135.0046 2.1540 2.4589 PRESSURE: 46891500 506.449 266.486 -237.957 266.486 121.105 56.2701 -237.957 56.2701 -221.673 GPRESSURE: 46891500 474.365 95.7351 -331.246 100.444 101.77 18.1011 -146.697 149.304 -100.08 PRESSAVG: 46891500 61.527 25.6035 2.30139 25.6035 -23.5361 8.99285 2.30139 8.99285 2.11655 GPRESSAVG: 46891500 61.2836 26.0295 3.88998 26.5755 -23.3918 7.82888 1.55591 9.13161 1.30097 TIMING: 46891500 CPU: 51295.3, 0.00903624/step Wall: 51295.3, 0.00903625/step, 7.80255 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46891500 1910.5176 10451.3699 6842.4274 80.8655 -67925.2311 -538.6104 0.0000 0.0000 21911.6419 -27267.0191 309.6445 -49178.6611 -27098.6382 309.9113 135.2938 158.6852 310469.0429 13.3691 13.0642 LDB: ============= START OF LOAD BALANCING ============== 51299 LDB: ============== END OF LOAD BALANCING =============== 51299 LDB: =============== DONE WITH MIGRATION ================ 51299 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51299.4 LDB: Largest compute 2530 load 0.038072 is 12.7% of average load 0.300113 LDB: Average compute 0.011351 is 3.8% of average load 0.300113 LDB: TIME 51299.4 LOAD: AVG 0.300113 MAX 0.322586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51299.4 LOAD: AVG 0.300113 MAX 0.322586 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51299.4 LOAD: AVG 0.300113 MAX 0.318041 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51299.4 LDB: =============== DONE WITH MIGRATION ================ 51299.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46892000 -419.934 -1.84695 -22.2165 -1.84695 -90.1693 -250.886 -22.2165 -250.886 -488.514 GPRESSURE: 46892000 -316.155 224.827 152.434 -70.3924 -90.8125 -203.365 50.4523 -288.747 -499.264 PRESSAVG: 46892000 -19.7465 11.5291 2.08918 11.5291 4.99447 -61.1162 2.08918 -61.1162 -2.47006 GPRESSAVG: 46892000 -19.5802 12.3021 2.08686 9.5689 5.4282 -58.59 3.67965 -61.8411 -1.33427 TIMING: 46892000 CPU: 51299.8, 0.00899659/step Wall: 51299.8, 0.00899659/step, 7.76706 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46892000 1827.8541 10352.7200 6888.7620 72.0461 -67683.4498 -697.2888 0.0000 0.0000 21933.1555 -27306.2010 309.9485 -49239.3564 -27135.3224 309.2553 -332.8723 -302.0772 311408.7957 -5.7407 -5.1621 PRESSURE: 46892500 -235.552 301.794 148.773 301.794 76.3295 -46.4171 148.773 -46.4171 35.63 GPRESSURE: 46892500 -177.376 423.965 -37.5783 142.621 86.0961 -44.2321 -46.5595 -16.2611 -8.73135 PRESSAVG: 46892500 28.864 57.1534 45.1815 57.1534 -37.3362 14.4828 45.1815 14.4828 1.45184 GPRESSAVG: 46892500 29.8128 56.911 43.9711 57.9754 -38.2396 13.6869 44.1948 13.3658 1.65559 TIMING: 46892500 CPU: 51304.2, 0.00893326/step Wall: 51304.2, 0.00893326/step, 7.71114 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46892500 1800.3812 10385.8392 6869.9602 93.1091 -67547.8580 -742.8345 0.0000 0.0000 21830.0591 -27311.3438 308.4916 -49141.4030 -27153.5733 308.9198 -41.1974 -33.3371 311320.0122 -2.3401 -2.2571 PRESSURE: 46893000 -643.051 -46.6061 -145.947 -46.6061 -426.084 -352.21 -145.947 -352.21 -247.997 GPRESSURE: 46893000 -515.114 22.8422 -121.839 147.049 -392.152 -355.207 -66.4342 -418.91 -307.157 PRESSAVG: 46893000 12.0771 41.7852 33.5668 41.7852 19.0899 6.034 33.5668 6.034 22.2687 GPRESSAVG: 46893000 12.8787 39.5912 37.055 40.704 18.2282 4.9456 32.4168 7.26452 22.4928 TIMING: 46893000 CPU: 51308.7, 0.00892592/step Wall: 51308.7, 0.00892592/step, 7.70357 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46893000 1818.6617 10285.9834 6874.5541 82.0408 -67691.2112 -659.6667 0.0000 0.0000 21983.7707 -27305.8673 310.6638 -49289.6379 -27130.1816 308.3089 -439.0441 -404.8076 311568.9074 17.8119 17.8666 LDB: ============= START OF LOAD BALANCING ============== 51313.3 LDB: ============== END OF LOAD BALANCING =============== 51313.3 LDB: =============== DONE WITH MIGRATION ================ 51313.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51313.7 LDB: Largest compute 2530 load 0.037772 is 12.6% of average load 0.300590 LDB: Average compute 0.011327 is 3.8% of average load 0.300590 LDB: TIME 51313.7 LOAD: AVG 0.30059 MAX 0.32484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51313.7 LOAD: AVG 0.30059 MAX 0.32484 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51313.7 LOAD: AVG 0.30059 MAX 0.317712 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51313.7 LDB: =============== DONE WITH MIGRATION ================ 51313.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46893500 -89.067 -16.0812 41.8135 -16.0812 39.5646 -292.229 41.8135 -292.229 197.235 GPRESSURE: 46893500 -179.895 -115.009 -13.8664 -62.67 45.2052 -187.937 -1.20208 -340.478 305.792 PRESSAVG: 46893500 7.61675 3.77204 8.41969 3.77204 15.5074 72.4877 8.41969 72.4877 3.48261 GPRESSAVG: 46893500 5.55953 3.0067 4.4121 3.97315 17.1807 73.8171 9.47384 71.8448 3.52938 TIMING: 46893500 CPU: 51313.2, 0.00900286/step Wall: 51313.2, 0.00900286/step, 7.76872 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46893500 1769.3875 10315.2397 6874.4384 89.0477 -67673.2808 -622.8151 0.0000 0.0000 21998.6391 -27249.3437 310.8739 -49247.9827 -27079.4643 309.7234 49.2441 57.0339 311449.3080 8.8689 8.7566 PRESSURE: 46894000 358.443 -134.279 -267.004 -134.279 511.334 -363.27 -267.004 -363.27 501.805 GPRESSURE: 46894000 390.356 -62.1633 -217.506 -234.651 467.509 -213.731 -208.535 -411.569 591.87 PRESSAVG: 46894000 17.3494 -22.8536 24.3849 -22.8536 -32.9717 -29.532 24.3849 -29.532 -0.194504 GPRESSAVG: 46894000 16.7078 -23.2138 26.3146 -23.9725 -32.1689 -32.0978 25.9784 -29.9365 0.180644 TIMING: 46894000 CPU: 51317.7, 0.00892062/step Wall: 51317.7, 0.00892062/step, 7.69651 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46894000 1843.4076 10387.2482 6820.9951 74.0081 -67653.9190 -596.0475 0.0000 0.0000 21884.8726 -27239.4348 309.2662 -49124.3074 -27065.8262 310.1353 457.1942 483.2449 311122.7818 -5.2723 -5.0935 PRESSURE: 46894500 113.562 -240.744 189.883 -240.744 -299.513 -623.77 189.883 -623.77 -172.275 GPRESSURE: 46894500 35.8539 -293.219 270.844 -104.046 -318.816 -679.048 90.2646 -379.952 -16.3248 PRESSAVG: 46894500 27.9957 -39.8358 11.2857 -39.8358 -30.1563 -24.3259 11.2857 -24.3259 5.60915 GPRESSAVG: 46894500 28.799 -43.3433 12.9372 -41.3853 -28.2997 -23.8751 11.9125 -22.8765 4.24096 TIMING: 46894500 CPU: 51322.1, 0.00891738/step Wall: 51322.1, 0.00891738/step, 7.69248 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46894500 1837.4187 10223.7271 6822.5525 74.2262 -67623.3773 -570.0443 0.0000 0.0000 21941.9264 -27293.5707 310.0724 -49235.4971 -27117.8181 308.9402 -119.4086 -99.7623 311869.2138 1.1495 1.5801 LDB: ============= START OF LOAD BALANCING ============== 51327.6 LDB: ============== END OF LOAD BALANCING =============== 51327.6 LDB: =============== DONE WITH MIGRATION ================ 51327.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51328 LDB: Largest compute 280 load 0.037795 is 12.6% of average load 0.301020 LDB: Average compute 0.011388 is 3.8% of average load 0.301020 LDB: TIME 51328 LOAD: AVG 0.30102 MAX 0.321743 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51328 LOAD: AVG 0.30102 MAX 0.321743 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51328 LOAD: AVG 0.30102 MAX 0.317999 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51328 LDB: =============== DONE WITH MIGRATION ================ 51328 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46895000 WRITING COORDINATES TO RESTART FILE AT STEP 46895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46895000 -106.274 -176.59 -319.199 -176.59 125.676 -214.333 -319.199 -214.333 161.067 GPRESSURE: 46895000 -60.471 -152.09 -368.544 113.814 143.247 -135.992 -326.464 -227.944 144.873 PRESSAVG: 46895000 22.0011 -27.4136 54.8594 -27.4136 -8.59781 28.4333 54.8594 28.4333 -9.35713 GPRESSAVG: 46895000 20.8589 -28.1178 53.0361 -25.0614 -8.70277 29.625 56.1593 31.1685 -9.4757 TIMING: 46895000 CPU: 51326.6, 0.00900339/step Wall: 51326.6, 0.00900339/step, 7.76542 hours remaining, 3762.992188 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: 46895000 1839.1935 10297.6959 6898.0981 89.1828 -67769.8921 -777.4213 0.0000 0.0000 21951.2068 -27471.9365 310.2036 -49423.1432 -27293.0189 308.7924 60.1565 75.8830 310276.9175 1.3487 0.8935 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46895000 PRESSURE: 46895500 440.25 -326.829 69.4842 -326.829 -7.53513 290.435 69.4842 290.435 -116.896 GPRESSURE: 46895500 473.756 -253.995 327.839 -354.386 -23.496 223.442 64.2421 95.2728 -127.081 PRESSAVG: 46895500 -19.1079 -96.6071 38.7633 -96.6071 -16.6556 -2.70474 38.7633 -2.70474 1.44078 GPRESSAVG: 46895500 -19.4322 -95.8131 38.8179 -97.3379 -17.1804 -3.49471 37.5461 -4.30474 2.15763 TIMING: 46895500 CPU: 51331.1, 0.00886698/step Wall: 51331.1, 0.00886698/step, 7.64654 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46895500 1810.4291 10394.0565 6870.5600 85.3771 -67560.7012 -792.5648 0.0000 0.0000 21886.1784 -27306.6650 309.2846 -49192.8434 -27135.9022 308.7598 105.2731 107.7265 311763.4622 -11.4409 -11.4850 PRESSURE: 46896000 -727.155 209.754 -138.665 209.754 -35.1293 -252.389 -138.665 -252.389 646.729 GPRESSURE: 46896000 -579.723 127.645 -218.07 83.2976 166.393 -309.294 -58.0636 -226.977 447.611 PRESSAVG: 46896000 20.5108 -40.5865 27.5202 -40.5865 -48.5348 -26.304 27.5202 -26.304 -6.39558 GPRESSAVG: 46896000 18.6751 -42.4399 27.7189 -39.7854 -47.538 -26.1946 26.0391 -25.1277 -5.97896 TIMING: 46896000 CPU: 51335.5, 0.00885005/step Wall: 51335.5, 0.00885005/step, 7.63071 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46896000 1851.0396 10227.1006 6833.9991 86.7616 -67411.5932 -778.5231 0.0000 0.0000 21715.5658 -27475.6495 306.8736 -49191.2153 -27302.6535 309.3530 -38.5186 11.4271 310966.0289 -11.4732 -11.6139 PRESSURE: 46896500 -395.431 -112.995 -187.891 -112.995 -6.09586 110.002 -187.891 110.002 508.127 GPRESSURE: 46896500 -319.831 -114.138 -286.566 -308.133 -149.557 156.129 -250.535 190.608 616.613 PRESSAVG: 46896500 -42.3804 -35.9975 -8.88821 -35.9975 -73.0414 -47.9193 -8.88821 -47.9193 9.98772 GPRESSAVG: 46896500 -44.3327 -34.947 -10.8761 -35.5303 -71.7373 -46.9115 -7.68029 -47.2674 10.6225 TIMING: 46896500 CPU: 51339.9, 0.00885383/step Wall: 51339.9, 0.00885383/step, 7.63274 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46896500 1834.0797 10399.3572 6875.6294 85.3278 -67585.5987 -706.2141 0.0000 0.0000 21979.9210 -27117.4977 310.6094 -49097.4186 -26945.5672 308.7691 35.5336 49.0747 311669.7671 -35.1447 -35.1492 LDB: ============= START OF LOAD BALANCING ============== 51341.9 LDB: ============== END OF LOAD BALANCING =============== 51341.9 LDB: =============== DONE WITH MIGRATION ================ 51341.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51342.2 LDB: Largest compute 111 load 0.036378 is 12.1% of average load 0.300030 LDB: Average compute 0.011362 is 3.8% of average load 0.300030 LDB: TIME 51342.2 LOAD: AVG 0.30003 MAX 0.32326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51342.2 LOAD: AVG 0.30003 MAX 0.32326 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51342.2 LOAD: AVG 0.30003 MAX 0.317394 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51342.2 LDB: =============== DONE WITH MIGRATION ================ 51342.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46897000 -379.952 299.095 19.7557 299.095 747.052 -73.885 19.7557 -73.885 439.162 GPRESSURE: 46897000 -297.019 200.463 187.323 444.362 699.004 -108.01 -170.413 79.2859 421.435 PRESSAVG: 46897000 -102.577 -32.2557 -25.4626 -32.2557 46.7227 39.8843 -25.4626 39.8843 4.42908 GPRESSAVG: 46897000 -102.591 -32.4616 -24.8222 -30.7987 46.3944 39.233 -26.7642 41.6474 3.04405 TIMING: 46897000 CPU: 51344.4, 0.00891446/step Wall: 51344.4, 0.00891447/step, 7.68377 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46897000 1856.0980 10402.0576 6834.0405 95.9574 -67623.5396 -508.2232 0.0000 0.0000 22059.1733 -26884.4358 311.7293 -48943.6091 -26708.9076 310.8500 268.7541 274.4734 311000.7747 -17.1418 -17.7174 PRESSURE: 46897500 -113.889 201.097 221.361 201.097 -187.734 270.491 221.361 270.491 -238.18 GPRESSURE: 46897500 124.027 35.916 223.898 140.262 -258.064 201.162 296.52 436.223 -298.66 PRESSAVG: 46897500 24.1778 8.34122 -26.7611 8.34122 55.4337 98.1056 -26.7611 98.1056 12.7723 GPRESSAVG: 46897500 24.502 9.56452 -26.7419 8.20371 54.8153 101.522 -25.5572 99.4867 13.2877 TIMING: 46897500 CPU: 51348.8, 0.0088361/step Wall: 51348.8, 0.0088361/step, 7.615 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46897500 1846.8776 10366.0561 6850.9576 90.0998 -67669.6175 -639.4524 0.0000 0.0000 21975.7859 -27179.2928 310.5509 -49155.0787 -26997.0945 311.8207 -179.9343 -144.2321 311896.8416 30.7946 30.8683 PRESSURE: 46898000 -64.8622 81.6442 -203.242 81.6442 -243.424 40.2708 -203.242 40.2708 -236.695 GPRESSURE: 46898000 70.305 52.7422 -147.473 146.022 -383.72 -5.48777 -141.648 150.954 -141.99 PRESSAVG: 46898000 -20.2782 -28.1817 -42.3364 -28.1817 -52.6513 65.341 -42.3364 65.341 12.5215 GPRESSAVG: 46898000 -19.4446 -27.7333 -41.9807 -28.5683 -51.6349 66.0609 -41.5775 65.2613 11.3882 TIMING: 46898000 CPU: 51353.3, 0.00892722/step Wall: 51353.3, 0.00892722/step, 7.69229 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46898000 1892.8458 10366.0672 6888.3692 72.5071 -67844.1601 -680.9603 0.0000 0.0000 21985.9540 -27319.3772 310.6946 -49305.3311 -27150.4457 310.3670 -181.6606 -151.8017 310490.9217 -20.1360 -19.8971 LDB: ============= START OF LOAD BALANCING ============== 51356.1 LDB: ============== END OF LOAD BALANCING =============== 51356.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51356.1 LDB: ============= START OF LOAD BALANCING ============== 51356.4 LDB: Largest compute 2530 load 0.039929 is 13.3% of average load 0.299251 LDB: Average compute 0.011343 is 3.8% of average load 0.299251 LDB: TIME 51356.4 LOAD: AVG 0.299251 MAX 0.324217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51356.4 LOAD: AVG 0.299251 MAX 0.324217 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51356.4 LOAD: AVG 0.299251 MAX 0.317052 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51356.4 LDB: =============== DONE WITH MIGRATION ================ 51356.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46898500 -158.152 -230.182 44.8626 -230.182 131.577 255.742 44.8626 255.742 -526.788 GPRESSURE: 46898500 -97.2282 -276.946 9.01104 -169.782 225.08 292.058 106.05 96.5217 -615.871 PRESSAVG: 46898500 -58.269 22.2821 -22.4221 22.2821 -8.9629 -32.6042 -22.4221 -32.6042 -3.16225 GPRESSAVG: 46898500 -57.9609 24.5202 -24.3954 18.0751 -8.51571 -34.9255 -22.9824 -30.5445 -2.71432 TIMING: 46898500 CPU: 51357.7, 0.00886744/step Wall: 51357.7, 0.00886744/step, 7.63955 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46898500 1852.8889 10344.3970 6867.6659 85.1408 -67682.2773 -696.4359 0.0000 0.0000 21790.7696 -27437.8510 307.9364 -49228.6206 -27260.1152 309.3118 -184.4542 -162.6733 311517.1320 -23.4647 -23.0636 PRESSURE: 46899000 -584.889 6.56837 110.918 6.56837 -156.94 -366.752 110.918 -366.752 -20.11 GPRESSURE: 46899000 -508.48 -0.238102 209.721 110.279 -165.387 -276.953 -33.6113 -232.381 4.5473 PRESSAVG: 46899000 -7.37815 -45.7634 23.8953 -45.7634 24.3054 -1.64959 23.8953 -1.64959 -3.22674 GPRESSAVG: 46899000 -8.18955 -46.0104 24.2246 -42.5829 26.2899 0.549543 23.8862 -0.55907 -4.97929 TIMING: 46899000 CPU: 51362.1, 0.00890589/step Wall: 51362.1, 0.00890589/step, 7.67143 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46899000 1864.8882 10369.6525 6849.6427 92.1765 -67666.1335 -855.4034 0.0000 0.0000 21862.3284 -27482.8487 308.9476 -49345.1771 -27310.9527 309.0308 -253.9797 -223.1065 311243.3457 4.5668 4.3737 PRESSURE: 46899500 419.038 -134.294 -124.535 -134.294 -3.42436 118.263 -124.535 118.263 108.244 GPRESSURE: 46899500 471.446 -130.023 -164.665 -272.571 1.43372 283.555 86.9949 128.946 59.634 PRESSAVG: 46899500 -3.10195 8.86012 4.02052 8.86012 -20.5467 14.3725 4.02052 14.3725 47.3954 GPRESSAVG: 46899500 -2.58023 5.03883 3.47307 8.59307 -20.6119 13.9971 3.46688 12.6214 47.3763 TIMING: 46899500 CPU: 51366.6, 0.0089041/step Wall: 51366.6, 0.0089041/step, 7.66866 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46899500 1877.3321 10313.1432 6905.4910 82.8832 -67879.4137 -497.3892 0.0000 0.0000 21882.0558 -27315.8975 309.2264 -49197.9533 -27146.5812 309.1212 174.6193 177.5045 311753.9901 7.9156 8.0614 LDB: ============= START OF LOAD BALANCING ============== 51370.3 LDB: ============== END OF LOAD BALANCING =============== 51370.3 LDB: =============== DONE WITH MIGRATION ================ 51370.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51370.7 LDB: Largest compute 136 load 0.038793 is 12.9% of average load 0.300311 LDB: Average compute 0.011323 is 3.8% of average load 0.300311 LDB: TIME 51370.7 LOAD: AVG 0.300311 MAX 0.326627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51370.7 LOAD: AVG 0.300311 MAX 0.326627 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51370.7 LOAD: AVG 0.300311 MAX 0.318147 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51370.7 LDB: =============== DONE WITH MIGRATION ================ 51370.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46900000 WRITING COORDINATES TO RESTART FILE AT STEP 46900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46900000 307.351 197.083 316.354 197.083 190.259 24.0379 316.354 24.0379 314.295 GPRESSURE: 46900000 238.757 131.751 198.604 206.155 290.858 27.3775 211.042 -54.4902 310.846 PRESSAVG: 46900000 -31.7897 47.9854 66.4129 47.9854 22.5179 -18.817 66.4129 -18.817 -8.16558 GPRESSAVG: 46900000 -32.9095 49.4649 68.4994 48.96 22.6016 -19.5495 66.4141 -19.1298 -8.50689 TIMING: 46900000 CPU: 51371.1, 0.00894481/step Wall: 51371.1, 0.00894481/step, 7.70248 hours remaining, 3762.992188 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: 46900000 1850.0779 10583.1863 6815.0671 76.0905 -67920.8202 -521.8555 0.0000 0.0000 22102.7297 -27015.5242 312.3448 -49118.2540 -26843.4775 310.6751 270.6349 280.1538 311096.1857 -5.8125 -6.2716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46900000 PRESSURE: 46900500 547.241 -144.127 11.4496 -144.127 -153.173 -41.9272 11.4496 -41.9272 -49.5512 GPRESSURE: 46900500 481.84 -205.523 -98.8824 37.6935 -9.80727 179.876 34.4464 -20.7348 -64.7603 PRESSAVG: 46900500 -12.3525 60.2698 32.8461 60.2698 -5.9004 12.0652 32.8461 12.0652 23.8756 GPRESSAVG: 46900500 -14.4823 59.4248 30.6139 60.0147 -5.72158 13.5563 35.4412 9.96233 25.3737 TIMING: 46900500 CPU: 51375.5, 0.00890192/step Wall: 51375.5, 0.00890192/step, 7.66431 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46900500 1846.6822 10418.4217 6821.3384 100.2357 -67866.1943 -506.4421 0.0000 0.0000 21945.1683 -27240.7900 310.1183 -49185.9583 -27063.8755 312.0062 114.8391 135.7576 311843.5680 1.8742 1.7233 PRESSURE: 46901000 639.747 306.136 40.362 306.136 550.747 180.446 40.362 180.446 573.421 GPRESSURE: 46901000 750.638 143.423 91.145 194.72 590.179 101.301 -116.805 231.903 539.827 PRESSAVG: 46901000 -36.4687 -33.0506 -0.368454 -33.0506 -9.83362 -15.4088 -0.368454 -15.4088 23.7638 GPRESSAVG: 46901000 -35.5654 -34.8455 -1.15173 -32.5232 -9.29715 -16.3807 -4.45549 -14.3445 23.2009 TIMING: 46901000 CPU: 51380, 0.00888621/step Wall: 51380, 0.00888621/step, 7.64955 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46901000 1876.8633 10417.9021 6881.7470 92.6347 -68216.2240 -121.1093 0.0000 0.0000 21982.0118 -27086.1743 310.6389 -49068.1861 -26909.1589 310.3870 587.9715 626.8814 311687.4282 -7.5128 -7.2206 LDB: ============= START OF LOAD BALANCING ============== 51384.5 LDB: ============== END OF LOAD BALANCING =============== 51384.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51384.6 LDB: ============= START OF LOAD BALANCING ============== 51384.9 LDB: Largest compute 280 load 0.039337 is 13.1% of average load 0.299232 LDB: Average compute 0.011346 is 3.8% of average load 0.299232 LDB: TIME 51384.9 LOAD: AVG 0.299232 MAX 0.319262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51384.9 LOAD: AVG 0.299232 MAX 0.319262 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51384.9 LOAD: AVG 0.299232 MAX 0.31695 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51384.9 LDB: =============== DONE WITH MIGRATION ================ 51384.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46901500 160.119 359.969 -802.933 359.969 540.79 -100.663 -802.933 -100.663 1013.4 GPRESSURE: 46901500 332.938 485.166 -832.003 94.0862 377.07 -105.884 -682.127 -15.9753 1008.79 PRESSAVG: 46901500 64.8132 39.852 -20.8851 39.852 10.2908 13.4304 -20.8851 13.4304 -7.79362 GPRESSAVG: 46901500 64.5185 38.5037 -23.5775 38.5147 9.98385 12.5159 -22.2184 13.8625 -6.87189 TIMING: 46901500 CPU: 51384.4, 0.00885414/step Wall: 51384.4, 0.00885414/step, 7.62071 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46901500 1837.6007 10247.5911 6865.1324 86.5985 -67831.6928 -312.3847 0.0000 0.0000 21945.5939 -27161.5609 310.1243 -49107.1548 -26987.1157 311.2844 571.4365 572.9314 312811.7714 22.4368 22.5435 PRESSURE: 46902000 -579.913 427.573 -115.985 427.573 238.99 -267.834 -115.985 -267.834 -539.005 GPRESSURE: 46902000 -419.502 198.345 -89.9327 704.213 9.92293 -302.123 -155.804 -139.871 -444.77 PRESSAVG: 46902000 12.7485 -11.9831 22.4886 -11.9831 35.3183 -37.5291 22.4886 -37.5291 -29.1579 GPRESSAVG: 46902000 10.6267 -12.306 22.7799 -7.69401 34.2148 -38.3892 24.0276 -38.3498 -29.2948 TIMING: 46902000 CPU: 51388.8, 0.00882218/step Wall: 51388.8, 0.00882218/step, 7.59198 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46902000 1891.2277 10407.7303 6872.2624 76.4225 -67437.9767 -686.8151 0.0000 0.0000 21824.1121 -27053.0368 308.4075 -48877.1489 -26878.6919 310.2223 -293.3094 -284.7831 313039.9494 6.3029 5.1822 PRESSURE: 46902500 428.204 -196.934 -33.0471 -196.934 388.25 796.775 -33.0471 796.775 474.507 GPRESSURE: 46902500 394.064 -306.659 -56.3325 -182.07 518.082 598.137 -14.9533 855.208 492.495 PRESSAVG: 46902500 -15.6461 -0.0558142 -51.7691 -0.0558142 -16.1583 -34.7847 -51.7691 -34.7847 -23.3446 GPRESSAVG: 46902500 -16.5439 0.622476 -52.6324 -1.46146 -16.6147 -37.4411 -53.5934 -32.9151 -23.4603 TIMING: 46902500 CPU: 51393.2, 0.00890697/step Wall: 51393.2, 0.00890697/step, 7.66371 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46902500 1909.0818 10334.5820 6847.8671 79.7507 -67605.6338 -474.6085 0.0000 0.0000 21798.1811 -27110.7796 308.0411 -48908.9606 -26943.0422 310.2591 430.3204 468.2139 312993.0971 -18.3830 -18.8730 LDB: ============= START OF LOAD BALANCING ============== 51398.7 LDB: ============== END OF LOAD BALANCING =============== 51398.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51398.7 LDB: ============= START OF LOAD BALANCING ============== 51399.1 LDB: Largest compute 2530 load 0.037677 is 12.6% of average load 0.299943 LDB: Average compute 0.011309 is 3.8% of average load 0.299943 LDB: TIME 51399.1 LOAD: AVG 0.299943 MAX 0.324289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51399.1 LOAD: AVG 0.299943 MAX 0.324289 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51399.1 LOAD: AVG 0.299943 MAX 0.317087 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51399.1 LDB: =============== DONE WITH MIGRATION ================ 51399.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46903000 -301.801 -25.0791 -268.885 -25.0791 -430.546 209.181 -268.885 209.181 74.2038 GPRESSURE: 46903000 -247.053 58.3332 23.0786 -144.743 -367.801 158.235 -346.034 196.216 -28.3505 PRESSAVG: 46903000 -1.96775 -64.877 13.7284 -64.877 -41.3977 -25.1417 13.7284 -25.1417 15.2821 GPRESSAVG: 46903000 -1.59316 -63.0389 12.4275 -65.487 -42.2158 -25.6234 16.2025 -26.015 13.8029 TIMING: 46903000 CPU: 51397.7, 0.00886554/step Wall: 51397.7, 0.00886554/step, 7.62682 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46903000 1886.8145 10378.9636 6849.3037 84.7207 -67850.4884 -447.5934 0.0000 0.0000 21861.5493 -27236.7300 308.9366 -49098.2792 -27068.8067 309.6900 -219.3810 -214.4016 312167.1654 -9.3611 -10.0020 PRESSURE: 46903500 -434.74 -159.092 216.851 -159.092 61.1343 -35.2558 216.851 -35.2558 428.984 GPRESSURE: 46903500 -529.259 -92.6914 88.9751 -83.215 58.3414 -278.322 274.895 -30.6847 590.65 PRESSAVG: 46903500 12.7326 -11.8322 20.2771 -11.8322 34.4079 26.123 20.2771 26.123 -13.5104 GPRESSAVG: 46903500 11.3515 -11.6565 19.1863 -11.2165 34.8473 24.9275 18.6363 28.4395 -13.3137 TIMING: 46903500 CPU: 51402.1, 0.00890357/step Wall: 51402.1, 0.00890356/step, 7.6583 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46903500 1843.4644 10350.5573 6830.5433 84.9077 -68097.8349 -387.2886 0.0000 0.0000 21902.2486 -27473.4022 309.5117 -49375.6507 -27301.8375 309.1554 18.4594 39.9109 312283.5178 11.2100 10.9617 PRESSURE: 46904000 -192.757 -35.4127 -145.443 -35.4127 -25.3007 147.845 -145.443 147.845 552.076 GPRESSURE: 46904000 -196.215 -215.708 -85.2715 -98.9041 50.2369 349.165 -295.75 126.181 521.111 PRESSAVG: 46904000 -5.68165 -19.6811 112.896 -19.6811 -27.2811 16.7326 112.896 16.7326 29.2796 GPRESSAVG: 46904000 -6.9766 -20.4386 112.639 -18.3347 -27.7972 16.8439 113.476 14.1231 28.6539 TIMING: 46904000 CPU: 51406.6, 0.00887758/step Wall: 51406.6, 0.00887759/step, 7.63472 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46904000 1865.8608 10423.4137 6893.0092 79.5703 -68054.5002 -414.0839 0.0000 0.0000 21973.2707 -27233.4594 310.5154 -49206.7301 -27067.5937 309.9046 111.3395 125.0444 310892.8266 -1.2277 -2.0400 PRESSURE: 46904500 201.194 -448.779 -95.1862 -448.779 474.429 -27.7052 -95.1862 -27.7052 -688.818 GPRESSURE: 46904500 398.978 -363.469 -191.785 -409.676 212.727 231.116 -9.46054 25.6029 -535.392 PRESSAVG: 46904500 -62.7234 18.602 5.20514 18.602 47.6097 -6.34385 5.20514 -6.34385 2.48188 GPRESSAVG: 46904500 -64.5957 22.0449 3.02521 18.4122 47.1346 -8.27482 3.91899 -4.61548 2.84957 TIMING: 46904500 CPU: 51411, 0.00892852/step Wall: 51411, 0.00892852/step, 7.67729 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46904500 1854.3351 10339.4047 6868.2654 74.2908 -68125.3272 -471.0535 0.0000 0.0000 21843.9571 -27616.1276 308.6880 -49460.0847 -27438.1213 309.0979 -4.3985 25.4376 310623.0191 -4.2106 -4.8705 LDB: ============= START OF LOAD BALANCING ============== 51413 LDB: ============== END OF LOAD BALANCING =============== 51413 LDB: =============== DONE WITH MIGRATION ================ 51413 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51413.3 LDB: Largest compute 280 load 0.040150 is 13.3% of average load 0.301015 LDB: Average compute 0.011352 is 3.8% of average load 0.301015 LDB: TIME 51413.3 LOAD: AVG 0.301015 MAX 0.328699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51413.4 LOAD: AVG 0.301015 MAX 0.328699 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51413.4 LOAD: AVG 0.301015 MAX 0.318796 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51413.4 LDB: =============== DONE WITH MIGRATION ================ 51413.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46905000 WRITING COORDINATES TO RESTART FILE AT STEP 46905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46905000 10.852 309.677 384.687 309.677 -600.935 -3.02979 384.687 -3.02979 -694.91 GPRESSURE: 46905000 -55.0468 283.024 228.858 323.848 -586.053 -35.7542 487.542 -88.3882 -594.942 PRESSAVG: 46905000 -9.94195 -49.1945 6.48737 -49.1945 -0.690775 60.7301 6.48737 60.7301 -17.3471 GPRESSAVG: 46905000 -9.92969 -49.3207 7.3978 -48.8963 0.978259 62.8017 7.28648 61.9703 -17.2114 TIMING: 46905000 CPU: 51415.6, 0.00912994/step Wall: 51415.6, 0.00912994/step, 7.84922 hours remaining, 3762.992188 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: 46905000 1913.2953 10358.4201 6808.8675 86.3814 -68024.7253 -656.0367 0.0000 0.0000 22035.6326 -27478.1651 311.3967 -49513.7977 -27304.6804 308.8566 -428.3312 -412.0140 310832.7141 -9.3266 -8.7209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46905000 PRESSURE: 46905500 123.369 -99.6076 -271.707 -99.6076 118.399 42.6735 -271.707 42.6735 990.474 GPRESSURE: 46905500 201.373 -242.622 -169.79 -23.5314 212.515 64.1525 -240.165 -26.8315 782.746 PRESSAVG: 46905500 21.0374 62.1283 -26.0659 62.1283 23.6127 15.9802 -26.0659 15.9802 6.06758 GPRESSAVG: 46905500 19.7164 62.1278 -24.5833 59.9905 24.0608 14.1072 -24.5703 17.22 4.56678 TIMING: 46905500 CPU: 51420.1, 0.00906401/step Wall: 51420.1, 0.00906401/step, 7.79127 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46905500 1821.2755 10393.4758 6944.1705 82.4851 -68169.8740 -454.6118 0.0000 0.0000 21923.7105 -27459.3685 309.8150 -49383.0790 -27288.3722 310.3214 410.7474 398.8779 310627.8168 16.9059 16.1147 PRESSURE: 46906000 -622.717 -312.175 -155.972 -312.175 -400.224 104.342 -155.972 104.342 -0.890419 GPRESSURE: 46906000 -716.446 -277.29 -292.397 -302.017 -261.175 -12.741 -117.978 38.2091 -78.9054 PRESSAVG: 46906000 -71.5617 -2.88673 50.7356 -2.88673 28.4814 -5.18605 50.7356 -5.18605 6.57679 GPRESSAVG: 46906000 -72.7455 -0.956687 51.1339 -3.62174 27.2529 -4.62844 50.1632 -4.51988 6.04341 TIMING: 46906000 CPU: 51424.6, 0.00898512/step Wall: 51424.6, 0.00898512/step, 7.72221 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46906000 1882.1892 10358.8560 6889.8709 100.8074 -67588.8234 -756.6738 0.0000 0.0000 21899.7262 -27214.0475 309.4761 -49113.7737 -27045.1570 310.0478 -341.2774 -352.1753 312414.6482 -12.1678 -13.1498 LDB: ============= START OF LOAD BALANCING ============== 51427.5 LDB: ============== END OF LOAD BALANCING =============== 51427.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51427.5 LDB: ============= START OF LOAD BALANCING ============== 51427.8 LDB: Largest compute 2530 load 0.037164 is 12.4% of average load 0.300738 LDB: Average compute 0.011313 is 3.8% of average load 0.300738 LDB: TIME 51427.8 LOAD: AVG 0.300738 MAX 0.325704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51427.8 LOAD: AVG 0.300738 MAX 0.325704 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51427.8 LOAD: AVG 0.300738 MAX 0.318715 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51427.8 LDB: =============== DONE WITH MIGRATION ================ 51427.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46906500 -507.952 226.159 -213.757 226.159 220.872 -22.6784 -213.757 -22.6784 -539.545 GPRESSURE: 46906500 -394.3 296.994 -480.076 179.311 138.653 68.5258 -268.71 101.167 -576.312 PRESSAVG: 46906500 -48.4113 73.7941 -23.1758 73.7941 18.8501 79.8168 -23.1758 79.8168 -12.8215 GPRESSAVG: 46906500 -48.0131 70.491 -22.4873 76.5031 19.5271 81.1177 -25.7965 78.5823 -12.2083 TIMING: 46906500 CPU: 51429.1, 0.00892357/step Wall: 51429.1, 0.00892357/step, 7.66808 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46906500 1893.1273 10378.6400 6892.3457 88.4728 -68080.8327 -386.7783 0.0000 0.0000 22013.2683 -27201.7569 311.0806 -49215.0252 -27023.7852 310.5247 -275.5417 -277.3196 312717.2395 -14.1276 -13.5648 PRESSURE: 46907000 257.154 -55.9229 -347.106 -55.9229 22.6865 376.807 -347.106 376.807 -18.5482 GPRESSURE: 46907000 169.121 -37.2474 -449.857 -49.2114 65.0611 335.14 -171.751 361.41 65.3447 PRESSAVG: 46907000 -28.5079 49.9664 -33.7025 49.9664 53.5508 72.523 -33.7025 72.523 -10.872 GPRESSAVG: 46907000 -29.5858 50.939 -35.0132 52.4021 55.195 72.5325 -34.1886 74.3764 -10.3193 TIMING: 46907000 CPU: 51433.5, 0.00887299/step Wall: 51433.5, 0.00887299/step, 7.62338 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46907000 1834.9739 10421.6890 6868.1509 90.1083 -67983.3364 -381.4733 0.0000 0.0000 21904.2720 -27245.6156 309.5403 -49149.8876 -27069.2979 310.6279 87.0975 99.8424 311013.1137 4.7236 5.0966 PRESSURE: 46907500 -296.47 87.6252 -151.586 87.6252 252.435 -50.949 -151.586 -50.949 -5.1437 GPRESSURE: 46907500 -267.757 -4.86489 -41.4456 158.159 279.73 -48.166 -93.0308 56.9483 -83.2612 PRESSAVG: 46907500 -40.7736 32.6411 -12.5825 32.6411 73.5984 22.0898 -12.5825 22.0898 1.87367 GPRESSAVG: 46907500 -40.3733 32.856 -11.2758 33.4293 74.2485 23.5147 -13.7069 22.0202 1.21223 TIMING: 46907500 CPU: 51437.9, 0.00882114/step Wall: 51437.9, 0.00882114/step, 7.57761 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46907500 1859.9171 10383.1261 6871.0200 86.2268 -68162.2642 -554.2092 0.0000 0.0000 22085.5688 -27430.6146 312.1023 -49516.1834 -27260.7239 310.0723 -16.3928 -23.7629 311453.5576 11.5662 11.6958 LDB: ============= START OF LOAD BALANCING ============== 51441.6 LDB: ============== END OF LOAD BALANCING =============== 51441.6 LDB: =============== DONE WITH MIGRATION ================ 51441.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51442 LDB: Largest compute 2560 load 0.041075 is 13.6% of average load 0.301140 LDB: Average compute 0.011358 is 3.8% of average load 0.301140 LDB: TIME 51442 LOAD: AVG 0.30114 MAX 0.329359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51442 LOAD: AVG 0.30114 MAX 0.329359 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51442 LOAD: AVG 0.30114 MAX 0.316892 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51442 LDB: =============== DONE WITH MIGRATION ================ 51442 Info: useSync: 1 useProxySync: 0 PRESSURE: 46908000 -301.763 -30.0079 -365.811 -30.0079 248.495 -295.254 -365.811 -295.254 -291.116 GPRESSURE: 46908000 -331.009 44.5945 -448.776 39.3726 252.705 -202.37 -358.134 12.3019 -225.491 PRESSAVG: 46908000 -97.9834 -16.3308 41.899 -16.3308 139.023 -1.35933 41.899 -1.35933 -6.75117 GPRESSAVG: 46908000 -99.4377 -13.9765 41.9922 -17.2329 139.329 -3.27608 43.7605 1.31853 -5.38816 TIMING: 46908000 CPU: 51442.4, 0.00886093/step Wall: 51442.4, 0.00886093/step, 7.61056 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46908000 1880.1410 10295.1538 6871.2700 86.9446 -67746.2715 -541.8723 0.0000 0.0000 21875.6091 -27279.0253 309.1353 -49154.6345 -27107.2711 309.6203 -114.7944 -101.2647 312811.5593 11.4296 11.5010 PRESSURE: 46908500 -295.21 -133.586 -77.7025 -133.586 80.2207 -146.916 -77.7025 -146.916 -395.013 GPRESSURE: 46908500 -204.731 -191.738 -156.347 -60.1637 146.658 -122.829 23.6865 -90.2303 -440.13 PRESSAVG: 46908500 -22.1393 41.9705 14.3459 41.9705 94.815 5.87641 14.3459 5.87641 -3.09394 GPRESSAVG: 46908500 -20.4553 41.3272 13.9254 38.7012 94.9758 6.50462 13.6828 3.55226 -4.54099 TIMING: 46908500 CPU: 51446.8, 0.00887719/step Wall: 51446.8, 0.00887719/step, 7.62329 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46908500 1824.1563 10281.5488 6862.4860 87.9509 -67895.4488 -534.2567 0.0000 0.0000 21994.9726 -27378.5910 310.8221 -49373.5635 -27204.6478 310.7095 -203.3340 -166.0676 311464.7213 23.1939 23.3265 PRESSURE: 46909000 -194.457 225.304 121.506 225.304 115.661 -26.8955 121.506 -26.8955 -555.062 GPRESSURE: 46909000 59.099 378.512 264.535 332.868 5.64568 105.542 178.526 -227.42 -604.202 PRESSAVG: 46909000 -16.0614 -13.2904 -7.52644 -13.2904 -3.76264 -15.0001 -7.52644 -15.0001 -15.6241 GPRESSAVG: 46909000 -15.8855 -11.5396 -7.15483 -10.6932 -4.18237 -17.9491 -7.76526 -14.3175 -14.4636 TIMING: 46909000 CPU: 51451.2, 0.00887687/step Wall: 51451.2, 0.00887687/step, 7.62178 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46909000 1955.6160 10370.4488 6805.2832 82.0860 -67693.3064 -661.9033 0.0000 0.0000 21930.2801 -27211.4957 309.9079 -49141.7758 -27041.8960 309.8595 -211.2859 -179.8190 310962.8768 -11.8160 -11.5105 LDB: ============= START OF LOAD BALANCING ============== 51455.9 LDB: ============== END OF LOAD BALANCING =============== 51455.9 LDB: =============== DONE WITH MIGRATION ================ 51455.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51456.2 LDB: Largest compute 280 load 0.037999 is 12.7% of average load 0.299445 LDB: Average compute 0.011353 is 3.8% of average load 0.299445 LDB: TIME 51456.2 LOAD: AVG 0.299445 MAX 0.322875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51456.2 LOAD: AVG 0.299445 MAX 0.322875 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51456.2 LOAD: AVG 0.299445 MAX 0.317157 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51456.2 LDB: =============== DONE WITH MIGRATION ================ 51456.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46909500 -333.788 -121.306 69.3991 -121.306 211.1 -301.487 69.3991 -301.487 905.061 GPRESSURE: 46909500 -485.798 -131.068 179.023 -74.3313 453.764 -354.577 -204.486 -104.435 836.721 PRESSAVG: 46909500 -44.9871 2.41373 -25.195 2.41373 62.5661 30.2051 -25.195 30.2051 -39.6213 GPRESSAVG: 46909500 -46.04 2.43458 -24.8937 1.45375 61.3864 31.7906 -23.3415 28.9752 -39.5667 TIMING: 46909500 CPU: 51455.7, 0.00894443/step Wall: 51455.7, 0.00894443/step, 7.67855 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46909500 1856.7139 10384.3286 6872.9343 85.0611 -67932.3178 -554.1141 0.0000 0.0000 21861.7549 -27425.6391 308.9395 -49287.3940 -27253.5656 309.5600 260.7908 268.2288 311110.5008 -7.3474 -8.0735 WRITING COORDINATES TO DCD FILE AT STEP 46910000 WRITING COORDINATES TO RESTART FILE AT STEP 46910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46910000 -354.188 -130.832 -144.788 -130.832 205.993 -23.17 -144.788 -23.17 152.174 GPRESSURE: 46910000 -167.429 -78.6574 -92.1694 -231.807 296.774 53.9509 -33.2883 26.4765 -54.8943 PRESSAVG: 46910000 -108.765 58.1186 -1.45341 58.1186 69.2597 26.1387 -1.45341 26.1387 24.7095 GPRESSAVG: 46910000 -107.94 60.3201 -3.09458 57.6945 68.4527 24.3321 -1.67716 28.3907 26.4449 TIMING: 46910000 CPU: 51460.2, 0.00896196/step Wall: 51460.2, 0.00896196/step, 7.69235 hours remaining, 3762.992188 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: 46910000 1859.9788 10411.7538 6884.6532 88.6619 -67502.6045 -715.7897 0.0000 0.0000 21771.0970 -27202.2494 307.6584 -48973.3464 -27033.7022 309.9775 1.3265 24.8169 310551.0267 -4.9320 -4.3474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46910000 PRESSURE: 46910500 235.711 281.939 117.802 281.939 -116.855 249.661 117.802 249.661 -1342.06 GPRESSURE: 46910500 223.169 389.873 188.697 196.198 -266.665 340.872 152.302 187.708 -1130.29 PRESSAVG: 46910500 -92.8972 -2.10065 -0.569514 -2.10065 87.3467 40.6656 -0.569514 40.6656 13.5659 GPRESSAVG: 46910500 -91.1445 -5.8559 -0.985469 -0.649801 85.6983 38.7828 -0.425895 39.3554 13.5147 TIMING: 46910500 CPU: 51464.6, 0.0088821/step Wall: 51464.6, 0.0088821/step, 7.62257 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46910500 1880.7980 10530.1677 6820.6891 80.3465 -67761.6681 -638.1459 0.0000 0.0000 22077.7405 -27010.0722 311.9917 -49087.8127 -26828.9157 310.7153 -407.7344 -391.2619 310889.5409 2.6718 2.6895 LDB: ============= START OF LOAD BALANCING ============== 51470.1 LDB: ============== END OF LOAD BALANCING =============== 51470.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51470.1 LDB: ============= START OF LOAD BALANCING ============== 51470.5 LDB: Largest compute 108 load 0.037353 is 12.4% of average load 0.301698 LDB: Average compute 0.011410 is 3.8% of average load 0.301698 LDB: TIME 51470.5 LOAD: AVG 0.301698 MAX 0.323362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51470.5 LOAD: AVG 0.301698 MAX 0.323362 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51470.5 LOAD: AVG 0.301698 MAX 0.319249 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51470.5 LDB: =============== DONE WITH MIGRATION ================ 51470.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46911000 -244.694 -151.624 -55.4668 -151.624 -15.3697 -254.759 -55.4668 -254.759 66.623 GPRESSURE: 46911000 -292.338 -97.0368 -224.973 -33.0534 174.536 -59.1356 123.873 -262.059 13.4025 PRESSAVG: 46911000 -6.83165 -9.75841 1.80949 -9.75841 39.2665 70.3082 1.80949 70.3082 40.0909 GPRESSAVG: 46911000 -6.26947 -8.36037 2.20771 -10.4157 41.3198 70.7335 0.275918 70.0223 38.939 TIMING: 46911000 CPU: 51469.1, 0.00893163/step Wall: 51469.1, 0.00893163/step, 7.66383 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46911000 1894.1170 10354.6144 6836.3024 89.1368 -67616.2420 -648.6022 0.0000 0.0000 22245.2831 -26845.3906 314.3593 -49090.6737 -26670.7011 311.8568 -64.4801 -34.7997 310539.0500 24.1753 24.6631 PRESSURE: 46911500 251.113 244.503 -108.841 244.503 714.123 -14.3007 -108.841 -14.3007 561.688 GPRESSURE: 46911500 266.915 158.045 -75.4315 216.289 674.78 -139.662 -183.864 25.9756 510.548 PRESSAVG: 46911500 -40.2814 24.9546 -12.1872 24.9546 27.9527 35.1056 -12.1872 35.1056 15.7583 GPRESSAVG: 46911500 -41.8034 25.5528 -10.9492 26.2658 25.2123 36.8012 -10.5466 33.9594 17.1902 TIMING: 46911500 CPU: 51473.5, 0.00888386/step Wall: 51473.5, 0.00888386/step, 7.62161 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46911500 1846.5823 10431.5635 6868.3673 85.2833 -67766.6042 -425.0301 0.0000 0.0000 21991.9602 -26967.8778 310.7795 -48959.8380 -26799.1624 311.7835 508.9745 484.0807 310792.5334 1.1432 0.1997 PRESSURE: 46912000 -101.5 21.7508 -140.044 21.7508 41.7651 303.868 -140.044 303.868 -281.76 GPRESSURE: 46912000 -3.7842 110.964 -96.0474 -56.0449 163.62 360.703 -108.318 253.765 -427.81 PRESSAVG: 46912000 -13.8437 57.9491 -36.4002 57.9491 48.176 26.3495 -36.4002 26.3495 -14.7131 GPRESSAVG: 46912000 -14.9786 56.0035 -37.7957 57.3493 48.7851 27.2554 -36.3941 24.9619 -13.8893 TIMING: 46912000 CPU: 51478, 0.00890315/step Wall: 51478, 0.00890315/step, 7.63692 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46912000 1853.9706 10360.4311 6832.2283 92.0776 -67446.0515 -763.3108 0.0000 0.0000 21918.3953 -27152.2593 309.7399 -49070.6546 -26980.8726 311.1117 -113.8317 -89.3247 310389.3269 6.5397 6.6391 PRESSURE: 46912500 -467.723 160.217 -161.301 160.217 -535.581 -198.727 -161.301 -198.727 -155.183 GPRESSURE: 46912500 -209.65 76.8374 -150.323 222.954 -449.157 -0.279053 -294.204 -123.104 -431.713 PRESSAVG: 46912500 -6.69661 60.9492 20.9346 60.9492 44.8284 6.41955 20.9346 6.41955 24.8743 GPRESSAVG: 46912500 -4.87795 60.5171 20.4114 63.1751 45.346 6.19377 19.1355 6.43734 24.0014 TIMING: 46912500 CPU: 51482.4, 0.00888798/step Wall: 51482.4, 0.00888798/step, 7.62268 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46912500 1870.1050 10421.4882 6891.2842 95.8729 -67644.9312 -586.0602 0.0000 0.0000 21917.0613 -27035.1798 309.7211 -48952.2412 -26862.8267 311.2596 -386.1623 -363.5064 311599.5893 21.0020 21.4898 LDB: ============= START OF LOAD BALANCING ============== 51484.4 LDB: ============== END OF LOAD BALANCING =============== 51484.4 LDB: =============== DONE WITH MIGRATION ================ 51484.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51484.7 LDB: Largest compute 280 load 0.039273 is 13.1% of average load 0.300229 LDB: Average compute 0.011336 is 3.8% of average load 0.300229 LDB: TIME 51484.7 LOAD: AVG 0.300229 MAX 0.324647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51484.7 LOAD: AVG 0.300229 MAX 0.324647 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51484.7 LOAD: AVG 0.300229 MAX 0.31818 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51484.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51484.8 PRESSURE: 46913000 -228.753 -37.3616 7.08454 -37.3616 -304.221 -419.957 7.08454 -419.957 302.447 GPRESSURE: 46913000 -295.051 -226.962 102.267 -80.4992 -168.553 -464.017 -81.8448 -432.852 286.204 PRESSAVG: 46913000 -17.5571 44.1961 -22.1579 44.1961 6.96921 -7.87636 -22.1579 -7.87636 3.2464 GPRESSAVG: 46913000 -21.676 44.1573 -22.2884 43.5597 10.2974 -8.62787 -20.6586 -8.37538 3.93729 TIMING: 46913000 CPU: 51486.9, 0.00888842/step Wall: 51486.9, 0.00888842/step, 7.62182 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46913000 1851.6605 10362.3465 6843.0818 85.8637 -67862.7844 -525.4223 0.0000 0.0000 22080.9611 -27164.2929 312.0372 -49245.2541 -27001.2545 310.2091 -76.8421 -59.1335 310822.4691 -2.4472 -2.4804 PRESSURE: 46913500 581.37 47.9116 204.856 47.9116 815.38 353.344 204.856 353.344 -326.245 GPRESSURE: 46913500 443.003 124.478 90.8364 31.8791 770.658 381.957 223.123 371.145 -142.511 PRESSAVG: 46913500 -45.6431 -0.455284 31.985 -0.455284 94.3495 -35.3559 31.985 -35.3559 -12.5154 GPRESSAVG: 46913500 -44.9959 0.742848 30.1263 1.19064 92.3931 -34.0749 32.9795 -33.598 -11.6781 TIMING: 46913500 CPU: 51491.3, 0.0089029/step Wall: 51491.3, 0.0089029/step, 7.633 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46913500 1896.9775 10381.9005 6901.3153 96.6127 -67959.3722 -485.0789 0.0000 0.0000 21988.4512 -27179.1938 310.7299 -49167.6450 -27003.4589 309.9759 356.8348 357.0502 310133.8548 12.0637 11.9064 PRESSURE: 46914000 609.115 16.4988 -263.99 16.4988 294.04 303.893 -263.99 303.893 246.294 GPRESSURE: 46914000 777.058 -124.491 -413.77 34.7053 191.125 317.88 -53.5628 452.296 214.736 PRESSAVG: 46914000 -37.0129 42.9242 -17.4125 42.9242 66.135 14.1251 -17.4125 14.1251 -11.6403 GPRESSAVG: 46914000 -36.3806 45.4928 -16.2404 39.7672 65.3719 11.3588 -16.3597 14.4856 -12.088 TIMING: 46914000 CPU: 51495.8, 0.00886999/step Wall: 51495.8, 0.00886999/step, 7.60356 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46914000 1874.5969 10338.9546 6928.0278 91.2081 -67766.8474 -573.9507 0.0000 0.0000 21915.7699 -27192.2408 309.7028 -49108.0107 -27019.9548 309.9557 383.1494 394.3063 311306.8855 5.8273 5.6344 LDB: ============= START OF LOAD BALANCING ============== 51498.6 LDB: ============== END OF LOAD BALANCING =============== 51498.6 LDB: =============== DONE WITH MIGRATION ================ 51498.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51499 LDB: Largest compute 122 load 0.038050 is 12.6% of average load 0.300794 LDB: Average compute 0.011333 is 3.8% of average load 0.300794 LDB: TIME 51499 LOAD: AVG 0.300794 MAX 0.326785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51499 LOAD: AVG 0.300794 MAX 0.326785 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51499 LOAD: AVG 0.300794 MAX 0.318666 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51499 LDB: =============== DONE WITH MIGRATION ================ 51499 Info: useSync: 1 useProxySync: 0 PRESSURE: 46914500 492.029 205.703 -407.997 205.703 251.228 48.4585 -407.997 48.4585 -181.519 GPRESSURE: 46914500 446.438 193.42 -334.523 335.965 285.833 174.721 -284.307 -141.378 -107.512 PRESSAVG: 46914500 -41.5163 42.479 -42.4152 42.479 35.5391 -8.62642 -42.4152 -8.62642 -1.44937 GPRESSAVG: 46914500 -41.889 41.4923 -43.2559 42.9497 36.0081 -7.90115 -41.507 -9.745 -1.61823 TIMING: 46914500 CPU: 51500.2, 0.00890775/step Wall: 51500.2, 0.00890775/step, 7.63469 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46914500 1826.1390 10361.7828 6882.6014 90.1697 -67602.8465 -750.4968 0.0000 0.0000 22023.7499 -27168.9005 311.2287 -49192.6504 -26994.8655 311.2549 187.2459 208.2531 310058.9492 -2.4756 -2.4997 WRITING COORDINATES TO DCD FILE AT STEP 46915000 WRITING COORDINATES TO RESTART FILE AT STEP 46915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46915000 -142.312 -209.145 -260.34 -209.145 -374.938 -408.768 -260.34 -408.768 279.672 GPRESSURE: 46915000 43.7236 -200.051 -302.08 -217.753 -342.456 -484.397 -149.879 -508.998 169.843 PRESSAVG: 46915000 48.9717 5.03214 -55.4885 5.03214 -10.5048 -49.6179 -55.4885 -49.6179 -17.6813 GPRESSAVG: 46915000 48.5288 6.51414 -54.9241 7.69508 -11.2056 -47.603 -57.2797 -49.7136 -17.0685 TIMING: 46915000 CPU: 51504.7, 0.00888157/step Wall: 51504.7, 0.00888157/step, 7.61101 hours remaining, 3762.992188 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: 46915000 1900.9470 10320.5133 6913.1598 75.2369 -67489.0980 -803.2040 0.0000 0.0000 21984.7903 -27097.6549 310.6782 -49082.4451 -26918.6033 310.2234 -79.1924 -42.9629 310963.0323 6.9285 6.7516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46915000 PRESSURE: 46915500 51.9794 3.43222 73.2014 3.43222 588.445 -74.6518 73.2014 -74.6518 -723.026 GPRESSURE: 46915500 62.726 -155.923 131.987 -81.0085 435.564 -200.36 -185.678 8.16918 -565.374 PRESSAVG: 46915500 36.8795 10.3295 -14.755 10.3295 -12.1681 -2.84984 -14.755 -2.84984 8.15319 GPRESSAVG: 46915500 38.7362 10.1535 -12.6168 9.96142 -11.8908 -3.37473 -14.8974 -3.52669 7.68755 TIMING: 46915500 CPU: 51509.1, 0.00888099/step Wall: 51509.1, 0.00888099/step, 7.60928 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46915500 1880.6555 10322.6054 6877.5289 81.3519 -67775.8272 -568.8103 0.0000 0.0000 21867.5469 -27314.9490 309.0213 -49182.4959 -27154.3830 310.0550 -27.5338 -22.3614 310404.3241 10.9549 11.5110 LDB: ============= START OF LOAD BALANCING ============== 51512.8 LDB: ============== END OF LOAD BALANCING =============== 51512.8 LDB: =============== DONE WITH MIGRATION ================ 51512.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51513.2 LDB: Largest compute 2600 load 0.038275 is 12.7% of average load 0.301160 LDB: Average compute 0.011337 is 3.8% of average load 0.301160 LDB: TIME 51513.2 LOAD: AVG 0.30116 MAX 0.33029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51513.2 LOAD: AVG 0.30116 MAX 0.33029 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51513.2 LOAD: AVG 0.30116 MAX 0.31892 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51513.2 LDB: =============== DONE WITH MIGRATION ================ 51513.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46916000 -447.198 -140.454 -15.5988 -140.454 -149.257 94.5271 -15.5988 94.5271 -346.801 GPRESSURE: 46916000 -364.697 -29.144 0.783948 -325.891 -186.558 35.9193 103.648 -193.151 -338.334 PRESSAVG: 46916000 -32.3138 39.1936 -6.98644 39.1936 23.4365 -47.0806 -6.98644 -47.0806 -2.43411 GPRESSAVG: 46916000 -32.2919 39.108 -9.87386 37.9664 23.3502 -47.2752 -4.97596 -48.0808 -0.968353 TIMING: 46916000 CPU: 51513.6, 0.00894194/step Wall: 51513.6, 0.00894194/step, 7.66026 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46916000 1860.6316 10300.3261 6877.8668 79.8182 -67743.7477 -741.4966 0.0000 0.0000 21718.5323 -27648.0691 306.9155 -49366.6014 -27483.2856 309.8267 -314.4186 -296.5298 311414.3920 -3.7704 -3.3034 PRESSURE: 46916500 -322.256 -43.6265 -145.938 -43.6265 159.829 170.393 -145.938 170.393 -177.004 GPRESSURE: 46916500 -286.882 -62.9165 -153.336 -222.22 99.1863 126.408 58.2852 212.537 -121.207 PRESSAVG: 46916500 -34.449 40.7159 31.3945 40.7159 -41.8607 35.1643 31.3945 35.1643 7.41467 GPRESSAVG: 46916500 -33.4743 41.0717 32.5356 39.9935 -41.9143 32.6307 32.8402 37.1375 6.22302 TIMING: 46916500 CPU: 51518.1, 0.00910798/step Wall: 51518.1, 0.00910798/step, 7.80124 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46916500 1850.1254 10231.1647 6863.8069 76.0261 -67948.7818 -540.7589 0.0000 0.0000 22011.5814 -27456.8363 311.0568 -49468.4177 -27290.7404 307.9654 -113.1435 -102.9674 311261.6879 -22.9650 -23.0552 PRESSURE: 46917000 -390.333 -206.841 335.251 -206.841 -206.054 -253.297 335.251 -253.297 -67.3244 GPRESSURE: 46917000 -130.302 34.5846 225.833 -53.6098 -411.577 -90.2047 221.819 -554.198 -44.3586 PRESSAVG: 46917000 -41.8851 32.9756 14.3215 32.9756 -10.7015 10.6018 14.3215 10.6018 30.5015 GPRESSAVG: 46917000 -41.725 30.8036 16.5816 32.6165 -9.3201 10.5869 14.2337 9.28577 31.5326 TIMING: 46917000 CPU: 51522.6, 0.00900143/step Wall: 51522.6, 0.00900143/step, 7.70872 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46917000 1916.1909 10325.0803 6910.9883 94.0742 -67717.4831 -564.5800 0.0000 0.0000 21777.6906 -27258.0387 307.7515 -49035.7293 -27084.5365 309.7986 -221.2371 -195.4128 312063.2778 -7.3617 -6.5042 LDB: ============= START OF LOAD BALANCING ============== 51527.3 LDB: ============== END OF LOAD BALANCING =============== 51527.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51527.3 LDB: ============= START OF LOAD BALANCING ============== 51527.6 LDB: Largest compute 280 load 0.037005 is 12.3% of average load 0.300060 LDB: Average compute 0.011347 is 3.8% of average load 0.300060 LDB: TIME 51527.7 LOAD: AVG 0.30006 MAX 0.325678 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51527.7 LOAD: AVG 0.30006 MAX 0.325678 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51527.7 LOAD: AVG 0.30006 MAX 0.317706 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51527.7 LDB: =============== DONE WITH MIGRATION ================ 51527.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46917500 -768.084 358.244 -219.09 358.244 -13.8108 -75.9376 -219.09 -75.9376 239.224 GPRESSURE: 46917500 -648.198 193.512 -296.374 174.982 -39.468 -22.6475 -96.2768 18.0024 195.356 PRESSAVG: 46917500 12.7878 -15.1207 29.8457 -15.1207 -24.0794 28.0933 29.8457 28.0933 28.8697 GPRESSAVG: 46917500 12.9188 -12.0781 30.7987 -14.0526 -25.9887 28.019 33.2782 29.693 27.332 TIMING: 46917500 CPU: 51527.2, 0.00905454/step Wall: 51527.2, 0.00905454/step, 7.75295 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46917500 1920.0692 10438.6513 6872.9432 86.4771 -67788.1077 -582.7563 0.0000 0.0000 21917.9001 -27134.8230 309.7329 -49052.7232 -26961.7132 310.5399 -180.8903 -164.1034 311750.3285 5.8594 4.7540 PRESSURE: 46918000 -732.136 333.643 52.9357 333.643 -68.3596 -83.6198 52.9357 -83.6198 -844.684 GPRESSURE: 46918000 -592.075 278.039 -22.5168 494.121 -284.234 -90.9106 24.7542 -113.984 -694.071 PRESSAVG: 46918000 -53.6747 90.2969 -32.4694 90.2969 -1.83054 8.48115 -32.4694 8.48115 29.4558 GPRESSAVG: 46918000 -53.6473 89.3133 -34.773 91.1431 -0.667825 9.8777 -32.6063 8.03869 29.6068 TIMING: 46918000 CPU: 51531.6, 0.00893076/step Wall: 51531.6, 0.00893076/step, 7.64572 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46918000 1813.3179 10440.4851 6938.4494 85.2588 -67509.3088 -806.3379 0.0000 0.0000 21836.7592 -27201.3763 308.5863 -49038.1355 -27026.8254 310.9893 -548.3933 -523.4597 312741.3160 -8.6832 -8.2361 PRESSURE: 46918500 -43.502 290.854 218.012 290.854 285.163 563.896 218.012 563.896 64.47 GPRESSURE: 46918500 18.3778 360.233 176.436 276.704 217.512 511.407 135.563 307.933 113.909 PRESSAVG: 46918500 24.3397 28.33 6.97674 28.33 28.2079 25.6115 6.97674 25.6115 -18.1912 GPRESSAVG: 46918500 24.1519 26.4001 7.471 29.7974 27.2242 26.3946 9.18143 25.2678 -17.8533 TIMING: 46918500 CPU: 51536.2, 0.00905942/step Wall: 51536.2, 0.00905942/step, 7.75461 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46918500 1906.0535 10321.5115 6908.1123 76.8699 -67770.0472 -409.5224 0.0000 0.0000 21933.5322 -27033.4902 309.9538 -48967.0224 -26860.5077 310.4946 102.0437 116.5998 310514.8993 11.4521 11.1743 LDB: ============= START OF LOAD BALANCING ============== 51541.7 LDB: ============== END OF LOAD BALANCING =============== 51541.7 LDB: =============== DONE WITH MIGRATION ================ 51541.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51542.1 LDB: Largest compute 123 load 0.036730 is 12.2% of average load 0.300229 LDB: Average compute 0.011316 is 3.8% of average load 0.300229 LDB: TIME 51542.1 LOAD: AVG 0.300229 MAX 0.320401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51542.1 LOAD: AVG 0.300229 MAX 0.320401 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51542.1 LOAD: AVG 0.300229 MAX 0.318093 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51542.1 LDB: =============== DONE WITH MIGRATION ================ 51542.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46919000 -105.094 95.6743 347.242 95.6743 206.597 250.36 347.242 250.36 94.4882 GPRESSURE: 46919000 -101.073 11.3439 382.361 -16.5189 171.204 364.75 261.66 353.913 183.035 PRESSAVG: 46919000 21.8069 68.9112 17.0385 68.9112 -38.2188 24.7231 17.0385 24.7231 9.30623 GPRESSAVG: 46919000 21.8535 68.5189 16.8788 71.1401 -37.2165 23.0823 17.7076 25.3538 9.34781 TIMING: 46919000 CPU: 51540.7, 0.00906057/step Wall: 51540.7, 0.00906057/step, 7.75433 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46919000 1814.8598 10438.1625 6870.6754 83.8399 -67665.3267 -537.8114 0.0000 0.0000 22090.6857 -26904.9148 312.1746 -48995.6005 -26731.9264 311.3436 65.3305 84.3891 312445.8061 -2.3686 -2.0051 PRESSURE: 46919500 -242.158 145.294 -219.159 145.294 -478.028 -6.60791 -219.159 -6.60791 67.2919 GPRESSURE: 46919500 -266.795 161.394 -268.362 246.703 -358.143 31.9234 -48.0504 30.5683 58.8655 PRESSAVG: 46919500 75.5285 123.608 23.1328 123.608 -89.721 -19.1734 23.1328 -19.1734 33.7097 GPRESSAVG: 46919500 78.0134 124.49 21.2865 123.854 -89.5024 -17.3273 23.7848 -18.8514 33.4525 TIMING: 46919500 CPU: 51545.2, 0.00899985/step Wall: 51545.2, 0.00899985/step, 7.70112 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46919500 1834.6692 10338.7402 6934.8471 99.6551 -67969.0378 -591.8801 0.0000 0.0000 22217.3217 -27135.6846 313.9642 -49353.0063 -26957.0644 311.9652 -217.6313 -188.6910 311515.3916 6.5057 7.3212 WRITING COORDINATES TO DCD FILE AT STEP 46920000 WRITING COORDINATES TO RESTART FILE AT STEP 46920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46920000 46.6058 135.79 62.9188 135.79 -609.073 -103.999 62.9188 -103.999 -533.222 GPRESSURE: 46920000 -29.4043 208.222 86.484 143.904 -636.353 -92.3369 26.0768 -80.5495 -326.442 PRESSAVG: 46920000 56.2251 125.014 -35.4497 125.014 -84.8508 -45.6103 -35.4497 -45.6103 -19.3468 GPRESSAVG: 46920000 57.3738 122.619 -35.0203 123.205 -83.7236 -46.5787 -36.809 -44.3945 -17.8168 TIMING: 46920000 CPU: 51549.7, 0.00902867/step Wall: 51549.7, 0.00902867/step, 7.72453 hours remaining, 3762.992188 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: 46920000 1907.2132 10379.0456 6896.3594 88.7312 -67601.9345 -649.0406 0.0000 0.0000 21833.6767 -27145.9489 308.5427 -48979.6256 -26984.8650 311.5064 -365.2300 -330.7333 311304.7778 -15.9908 -14.7222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46920000 PRESSURE: 46920500 -134.751 28.3262 -200.26 28.3262 546.172 -109.742 -200.26 -109.742 -6.79339 GPRESSURE: 46920500 -42.3257 20.5977 -81.1311 41.3517 457.414 -100.784 -50.7763 -127.911 66.0933 PRESSAVG: 46920500 -10.0323 66.7552 70.5139 66.7552 -16.6805 -43.6583 70.5139 -43.6583 29.9561 GPRESSAVG: 46920500 -8.92563 65.7697 70.7011 69.3557 -17.6952 -43.2405 70.5391 -42.2404 30.354 TIMING: 46920500 CPU: 51554.2, 0.0090008/step Wall: 51554.2, 0.0090008/step, 7.69944 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46920500 1856.7658 10409.8387 6828.1747 88.3070 -67913.4290 -541.5060 0.0000 0.0000 21733.7748 -27538.0740 307.1309 -49271.8488 -27361.9310 309.7050 134.8759 160.3938 311142.3353 1.0811 1.2444 LDB: ============= START OF LOAD BALANCING ============== 51556.1 LDB: ============== END OF LOAD BALANCING =============== 51556.1 LDB: =============== DONE WITH MIGRATION ================ 51556.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51556.5 LDB: Largest compute 108 load 0.037061 is 12.3% of average load 0.301371 LDB: Average compute 0.011354 is 3.8% of average load 0.301371 LDB: TIME 51556.5 LOAD: AVG 0.301371 MAX 0.32105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51556.5 LOAD: AVG 0.301371 MAX 0.32105 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51556.5 LOAD: AVG 0.301371 MAX 0.318755 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51556.5 LDB: =============== DONE WITH MIGRATION ================ 51556.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46921000 -436.799 482.503 -194.243 482.503 496.477 104.907 -194.243 104.907 209.558 GPRESSURE: 46921000 -261.402 553.779 -229.058 368.161 469.154 63.066 -225.12 74.8055 118.847 PRESSAVG: 46921000 4.86123 103.289 -5.65577 103.289 42.379 -11.9485 -5.65577 -11.9485 22.4109 GPRESSAVG: 46921000 4.63044 104.728 -8.98157 98.944 40.9303 -10.7304 -6.3591 -11.6796 21.5923 TIMING: 46921000 CPU: 51558.7, 0.00897518/step Wall: 51558.7, 0.00897518/step, 7.67627 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46921000 1876.0246 10413.0468 6813.7572 69.6016 -68020.3290 -335.9291 0.0000 0.0000 21751.9047 -27431.9231 307.3871 -49183.8278 -27263.1008 309.8458 89.7454 108.8661 311835.7663 23.2170 22.3843 PRESSURE: 46921500 -395.312 -273.805 279.516 -273.805 20.3478 -405.803 279.516 -405.803 -491.868 GPRESSURE: 46921500 -352.668 -254.918 134.334 -218.019 -49.794 -569.106 256.046 -449.833 -465.276 PRESSAVG: 46921500 5.68999 38.5682 21.0812 38.5682 35.2573 -38.1729 21.0812 -38.1729 0.396559 GPRESSAVG: 46921500 5.24502 37.6995 23.0272 42.1199 36.1014 -39.1799 20.6062 -37.187 1.33373 TIMING: 46921500 CPU: 51563.2, 0.00900994/step Wall: 51563.2, 0.00900994/step, 7.70475 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46921500 1848.4532 10285.5485 6812.1250 77.7750 -67625.7041 -647.6067 0.0000 0.0000 21854.7665 -27394.6425 308.8407 -49249.4090 -27220.3636 309.9358 -288.9440 -289.2459 312199.5140 13.7813 14.2267 PRESSURE: 46922000 24.8252 375.819 -380.615 375.819 -104.274 -146.418 -380.615 -146.418 177.4 GPRESSURE: 46922000 95.4571 562.802 -335.644 146.671 -90.9579 -106.069 -245.479 -87.0967 54.2601 PRESSAVG: 46922000 58.9778 -6.28226 -16.397 -6.28226 -72.993 -57.7514 -16.397 -57.7514 26.3852 GPRESSAVG: 46922000 58.1634 -4.45231 -17.1744 -9.27294 -74.0825 -57.1076 -14.6607 -57.2676 29.3307 TIMING: 46922000 CPU: 51567.7, 0.0090915/step Wall: 51567.7, 0.0090915/step, 7.77323 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46922000 1892.0489 10374.5633 6860.4898 94.8492 -67856.7000 -601.7570 0.0000 0.0000 21968.9187 -27267.5872 310.4539 -49236.5059 -27094.6535 309.5370 32.6505 19.5864 310530.4021 4.1233 4.4705 LDB: ============= START OF LOAD BALANCING ============== 51570.6 LDB: ============== END OF LOAD BALANCING =============== 51570.6 LDB: =============== DONE WITH MIGRATION ================ 51570.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51570.9 LDB: Largest compute 280 load 0.041934 is 14.0% of average load 0.299619 LDB: Average compute 0.011306 is 3.8% of average load 0.299619 LDB: TIME 51570.9 LOAD: AVG 0.299619 MAX 0.323852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51571 LOAD: AVG 0.299619 MAX 0.323852 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51571 LOAD: AVG 0.299619 MAX 0.317576 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51571 LDB: =============== DONE WITH MIGRATION ================ 51571 Info: useSync: 1 useProxySync: 0 PRESSURE: 46922500 249.779 355.49 24.699 355.49 77.3895 224.173 24.699 224.173 154.232 GPRESSURE: 46922500 255.474 125.388 22.5176 364.559 146.604 180.373 17.9416 202.348 149.415 PRESSAVG: 46922500 57.9526 65.3582 30.0079 65.3582 -33.9542 -1.08234 30.0079 -1.08234 -13.634 GPRESSAVG: 46922500 58.0988 63.2538 32.0716 66.0564 -33.7136 -1.59261 29.5879 -2.13597 -12.6443 TIMING: 46922500 CPU: 51572.2, 0.00899811/step Wall: 51572.2, 0.00899811/step, 7.69214 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46922500 1871.4231 10368.8089 6835.1323 84.1882 -68052.9428 -508.3084 0.0000 0.0000 22061.9340 -27339.7647 311.7683 -49401.6987 -27161.6714 310.1863 160.4668 183.8312 310674.1300 3.4548 3.9136 PRESSURE: 46923000 26.6928 164.03 215.354 164.03 323.149 1.57844 215.354 1.57844 450.469 GPRESSURE: 46923000 2.95806 261.084 192.95 -73.3038 362.741 139.149 324.183 46.1241 576.162 PRESSAVG: 46923000 43.0516 16.7159 -0.706988 16.7159 -37.8284 23.3113 -0.706988 23.3113 -25.0645 GPRESSAVG: 46923000 45.2424 17.816 -0.172484 16.4679 -38.2904 23.2459 -1.09631 24.4225 -26.0335 TIMING: 46923000 CPU: 51576.7, 0.00899854/step Wall: 51576.7, 0.00899854/step, 7.69126 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46923000 1868.9447 10324.9309 6850.5275 80.8140 -67713.1009 -658.2377 0.0000 0.0000 21840.8567 -27405.2649 308.6442 -49246.1216 -27226.4460 308.8696 266.7701 313.9538 311112.9961 -6.6138 -6.3605 PRESSURE: 46923500 -158.068 -65.9235 264.574 -65.9235 237.774 -244.51 264.574 -244.51 198.02 GPRESSURE: 46923500 -306.216 -9.39914 275.443 74.5056 331.522 -297.061 394.219 -302.986 298.793 PRESSAVG: 46923500 19.6176 38.0803 -20.4644 38.0803 17.3809 4.56062 -20.4644 4.56062 8.05866 GPRESSAVG: 46923500 19.6168 38.7476 -17.7688 38.5033 15.8689 4.9789 -19.9549 2.72297 7.9972 TIMING: 46923500 CPU: 51581.2, 0.0089676/step Wall: 51581.2, 0.0089676/step, 7.66356 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46923500 1847.8095 10339.4475 6872.6662 77.7453 -67536.4073 -762.1493 0.0000 0.0000 21827.3256 -27333.5626 308.4530 -49160.8882 -27171.7578 309.4846 92.5754 108.0332 310498.0238 15.0191 14.4943 LDB: ============= START OF LOAD BALANCING ============== 51585 LDB: ============== END OF LOAD BALANCING =============== 51585 LDB: =============== DONE WITH MIGRATION ================ 51585 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51585.3 LDB: Largest compute 280 load 0.038462 is 12.8% of average load 0.300922 LDB: Average compute 0.011342 is 3.8% of average load 0.300922 LDB: TIME 51585.3 LOAD: AVG 0.300922 MAX 0.321742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51585.3 LOAD: AVG 0.300922 MAX 0.321742 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51585.3 LOAD: AVG 0.300922 MAX 0.31753 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51585.3 LDB: =============== DONE WITH MIGRATION ================ 51585.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46924000 70.204 -204.563 272.428 -204.563 -201.123 224.491 272.428 224.491 -260.356 GPRESSURE: 46924000 -18.1891 -293.419 450.428 -276.025 -160.322 203.758 449.186 379.655 -190.779 PRESSAVG: 46924000 24.2342 -42.2819 11.0206 -42.2819 -67.182 -2.03432 11.0206 -2.03432 -3.26598 GPRESSAVG: 46924000 25.1926 -42.3616 9.72261 -41.4919 -68.2172 0.875466 12.1846 -2.82277 -3.35251 TIMING: 46924000 CPU: 51585.7, 0.00897642/step Wall: 51585.7, 0.00897642/step, 7.66986 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46924000 1850.1938 10274.4656 6878.4814 91.0934 -67632.4794 -598.9785 0.0000 0.0000 22005.7285 -27131.4952 310.9741 -49137.2237 -26972.3086 310.7388 -130.4250 -123.0967 311812.4064 -15.4046 -15.4590 PRESSURE: 46924500 109.331 375.503 448.879 375.503 48.8287 70.4244 448.879 70.4244 -448.664 GPRESSURE: 46924500 142.243 368.569 139.658 296.202 181.046 75.3132 457.163 184.89 -453.43 PRESSAVG: 46924500 11.7097 9.90336 -11.2298 9.90336 -31.9759 51.9791 -11.2298 51.9791 19.7766 GPRESSAVG: 46924500 10.194 9.11492 -10.5859 10.671 -34.0301 53.9314 -11.7384 51.4088 18.5609 TIMING: 46924500 CPU: 51590.2, 0.00898771/step Wall: 51590.2, 0.00898771/step, 7.67825 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46924500 1842.4741 10390.4041 6821.2915 72.5357 -67675.5644 -543.6577 0.0000 0.0000 22167.3642 -26925.1525 313.2582 -49092.5168 -26750.9529 311.7862 -96.8350 -43.3802 310471.5314 -0.1632 -1.7584 WRITING COORDINATES TO DCD FILE AT STEP 46925000 WRITING COORDINATES TO RESTART FILE AT STEP 46925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46925000 586.073 -285.64 68.3578 -285.64 96.054 -198.944 68.3578 -198.944 -241.773 GPRESSURE: 46925000 596.102 -166.159 133.509 -161.669 177.469 -233.562 63.0674 -255.513 -285.854 PRESSAVG: 46925000 7.3556 54.3845 -10.942 54.3845 28.1124 -13.7576 -10.942 -13.7576 19.8209 GPRESSAVG: 46925000 8.35149 54.4696 -9.63363 54.1013 25.8674 -13.6404 -11.8166 -15.1024 19.8561 TIMING: 46925000 CPU: 51594.7, 0.00894825/step Wall: 51594.7, 0.00894825/step, 7.6433 hours remaining, 3762.992188 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: 46925000 1843.4129 10397.0027 6883.8482 82.7814 -67959.6188 -352.4431 0.0000 0.0000 21988.3163 -27116.7005 310.7280 -49105.0168 -26953.3312 310.7636 146.7848 162.5723 312756.7625 18.4296 18.0250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46925000 LDB: ============= START OF LOAD BALANCING ============== 51599.3 LDB: ============== END OF LOAD BALANCING =============== 51599.3 LDB: =============== DONE WITH MIGRATION ================ 51599.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51599.7 LDB: Largest compute 108 load 0.036825 is 12.3% of average load 0.299013 LDB: Average compute 0.011302 is 3.8% of average load 0.299013 LDB: TIME 51599.7 LOAD: AVG 0.299013 MAX 0.323812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51599.7 LOAD: AVG 0.299013 MAX 0.323812 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51599.7 LOAD: AVG 0.299013 MAX 0.316944 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51599.7 LDB: =============== DONE WITH MIGRATION ================ 51599.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46925500 425.328 645.894 -102.398 645.894 -299.254 30.0683 -102.398 30.0683 431.753 GPRESSURE: 46925500 498.014 624.133 -93.8479 610.737 -274.403 27.0554 -91.0502 -42.7625 316.625 PRESSAVG: 46925500 29.5336 39.7559 -15.9049 39.7559 -50.1613 -24.596 -15.9049 -24.596 -12.2103 GPRESSAVG: 46925500 29.6086 40.1753 -16.3227 39.4302 -49.4231 -24.4578 -15.6011 -23.8566 -11.9727 TIMING: 46925500 CPU: 51599.2, 0.0089719/step Wall: 51599.2, 0.0089719/step, 7.66226 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46925500 1890.6252 10324.6614 6895.8044 87.6936 -67762.6787 -405.0662 0.0000 0.0000 22049.9831 -26918.9773 311.5994 -48968.9604 -26748.9279 310.3330 185.9422 180.0784 313363.5642 -10.9460 -10.5957 PRESSURE: 46926000 -133.494 -28.8977 104.352 -28.8977 44.7515 352.863 104.352 352.863 -74.1601 GPRESSURE: 46926000 18.8297 -110.4 75.2484 -69.5433 10.4202 309.216 270.265 422.955 -138.42 PRESSAVG: 46926000 33.6612 40.8597 104.764 40.8597 16.0504 40.0899 104.764 40.0899 26.6269 GPRESSAVG: 46926000 36.3185 41.2066 104.908 40.8194 15.0477 37.8286 101.961 42.9732 27.3807 TIMING: 46926000 CPU: 51603.6, 0.00893027/step Wall: 51603.6, 0.00893027/step, 7.62546 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46926000 1881.4753 10368.7789 6899.1684 87.0658 -67777.0970 -605.1184 0.0000 0.0000 22026.9037 -27118.8233 311.2733 -49145.7270 -26946.6622 310.4705 -54.3009 -36.3899 312178.0881 25.4462 26.2490 PRESSURE: 46926500 552.789 -363.575 130.315 -363.575 80.6515 -98.7877 130.315 -98.7877 -386.618 GPRESSURE: 46926500 446.297 -358.333 59.9357 -465.472 207.47 -218.696 213.894 -327.017 -291.953 PRESSAVG: 46926500 6.32817 101.896 59.9145 101.896 -7.64258 42.3149 59.9145 42.3149 -6.7397 GPRESSAVG: 46926500 7.81773 101.329 60.5278 103.184 -6.99659 41.4434 60.2984 40.0802 -7.90437 TIMING: 46926500 CPU: 51608.1, 0.00895822/step Wall: 51608.1, 0.00895822/step, 7.64808 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46926500 1854.1994 10265.7673 6918.5632 86.6153 -67705.3245 -706.1594 0.0000 0.0000 21843.6943 -27442.6444 308.6843 -49286.3388 -27267.5926 309.5238 82.2740 120.6046 312863.4677 -2.6847 -2.3611 LDB: ============= START OF LOAD BALANCING ============== 51613.6 LDB: ============== END OF LOAD BALANCING =============== 51613.6 LDB: =============== DONE WITH MIGRATION ================ 51613.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51614 LDB: Largest compute 137 load 0.036441 is 12.1% of average load 0.300651 LDB: Average compute 0.011360 is 3.8% of average load 0.300651 LDB: TIME 51614 LOAD: AVG 0.300651 MAX 0.333471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51614 LOAD: AVG 0.300651 MAX 0.333471 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51614 LOAD: AVG 0.300651 MAX 0.318002 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51614 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51614 PRESSURE: 46927000 203.604 -382.116 -255.944 -382.116 -209.181 -199.79 -255.944 -199.79 -236.929 GPRESSURE: 46927000 214.087 -256.514 -370.145 -415.162 -155.538 38.4207 -211.834 -360.145 -270.453 PRESSAVG: 46927000 110.955 36.4147 17.7421 36.4147 -105.466 -40.8082 17.7421 -40.8082 4.11056 GPRESSAVG: 46927000 111.189 35.7181 18.0159 35.7844 -106.577 -40.1508 18.9899 -39.8681 3.68164 TIMING: 46927000 CPU: 51612.6, 0.00894143/step Wall: 51612.6, 0.00894143/step, 7.63251 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46927000 1833.4589 10201.3894 6896.1211 82.8225 -67606.3526 -745.0911 0.0000 0.0000 21922.9435 -27414.7082 309.8042 -49337.6517 -27235.8407 308.4300 -80.8356 -70.6347 311381.4216 3.1997 2.7645 PRESSURE: 46927500 -532.69 -99.8025 63.2426 -99.8025 42.101 26.9662 63.2426 26.9662 271.697 GPRESSURE: 46927500 -371.017 -6.01819 58.156 -44.2801 -3.41616 -84.7066 188.447 103.172 231.968 PRESSAVG: 46927500 -31.9226 63.2209 25.53 63.2209 -12.1401 36.6991 25.53 36.6991 -13.21 GPRESSAVG: 46927500 -31.2394 62.2452 26.9449 64.9561 -11.4518 36.1723 25.4877 36.0148 -14.0343 TIMING: 46927500 CPU: 51617, 0.00891533/step Wall: 51617, 0.00891533/step, 7.60899 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46927500 1836.3088 10410.5794 6868.8055 92.5401 -67802.5798 -533.3691 0.0000 0.0000 21838.6023 -27289.1129 308.6123 -49127.7152 -27121.3601 309.6825 -72.9642 -47.4885 311513.1194 -19.0909 -18.9085 PRESSURE: 46928000 401.558 37.9547 -294.195 37.9547 -9.4291 -15.4583 -294.195 -15.4583 298.067 GPRESSURE: 46928000 335.838 195.511 -177.111 57.343 108.978 -36.7728 -367.288 -147.189 280.3 PRESSAVG: 46928000 51.0171 87.0271 -49.9811 87.0271 -29.9232 -34.2233 -49.9811 -34.2233 -22.1952 GPRESSAVG: 46928000 52.4586 88.1331 -50.1728 85.5063 -31.6715 -33.7673 -49.5446 -33.919 -22.2993 TIMING: 46928000 CPU: 51621.5, 0.00890829/step Wall: 51621.5, 0.00890829/step, 7.60174 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46928000 1818.7232 10364.1046 6893.6738 91.6556 -67906.2615 -488.4387 0.0000 0.0000 21949.0514 -27277.4916 310.1731 -49226.5430 -27107.1676 310.1745 230.0651 241.7055 311839.1432 -0.3671 -0.5041 PRESSURE: 46928500 5.26798 100.507 248.894 100.507 474.398 139.209 248.894 139.209 -236.98 GPRESSURE: 46928500 23.0315 16.1012 107.812 174.167 310.746 95.1136 297.098 149.914 -28.4899 PRESSAVG: 46928500 70.6591 92.3139 24.3433 92.3139 -50.3761 -14.429 24.3433 -14.429 -10.0999 GPRESSAVG: 46928500 69.6531 91.6983 24.6889 93.1967 -49.575 -13.1545 25.8134 -14.2474 -10.8074 TIMING: 46928500 CPU: 51626, 0.00902658/step Wall: 51626, 0.00902658/step, 7.70143 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46928500 1851.9622 10316.5228 6864.6172 87.6443 -67761.3944 -569.5960 0.0000 0.0000 21800.3508 -27409.8931 308.0718 -49210.2439 -27246.7285 309.8615 80.8952 101.7626 311265.9288 3.3943 3.0902 LDB: ============= START OF LOAD BALANCING ============== 51627.9 LDB: ============== END OF LOAD BALANCING =============== 51627.9 LDB: =============== DONE WITH MIGRATION ================ 51627.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51628.3 LDB: Largest compute 108 load 0.036875 is 12.3% of average load 0.300567 LDB: Average compute 0.011380 is 3.8% of average load 0.300567 LDB: TIME 51628.3 LOAD: AVG 0.300567 MAX 0.328263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51628.3 LOAD: AVG 0.300567 MAX 0.328263 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51628.3 LOAD: AVG 0.300567 MAX 0.318413 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51628.3 LDB: =============== DONE WITH MIGRATION ================ 51628.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46929000 170.421 490.301 -124.371 490.301 146.804 26.2208 -124.371 26.2208 605.626 GPRESSURE: 46929000 158.652 248.058 -5.3004 273.019 212.849 18.5467 29.2021 144.457 567.627 PRESSAVG: 46929000 -50.1226 69.7466 30.259 69.7466 4.49856 -33.0587 30.259 -33.0587 4.89519 GPRESSAVG: 46929000 -50.7899 71.5865 30.1671 69.4143 2.0573 -34.4963 30.0904 -33.4236 6.11284 TIMING: 46929000 CPU: 51630.5, 0.00894029/step Wall: 51630.5, 0.00894029/step, 7.62656 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46929000 1822.0966 10443.7356 6846.8664 94.9328 -67809.5037 -651.9628 0.0000 0.0000 21845.5490 -27408.2861 308.7105 -49253.8351 -27245.3931 309.1325 307.6171 313.0427 310604.2008 -13.5763 -14.2066 PRESSURE: 46929500 -278.902 283.963 -268.368 283.963 -318.287 108.782 -268.368 108.782 291.384 GPRESSURE: 46929500 -225.092 340.638 -296.344 348.634 -311.33 17.3579 -85.1229 131.352 248.365 PRESSAVG: 46929500 58.3718 43.1082 46.3134 43.1082 -55.159 29.0536 46.3134 29.0536 17.8368 GPRESSAVG: 46929500 57.374 43.0978 46.0917 42.5447 -56.1201 29.871 50.0645 26.3846 18.1132 TIMING: 46929500 CPU: 51634.9, 0.0089448/step Wall: 51634.9, 0.00894479/step, 7.62916 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46929500 1810.0185 10241.1370 6853.0133 87.1031 -67475.8157 -695.9550 0.0000 0.0000 21803.2939 -27377.2049 308.1134 -49180.4988 -27201.6559 308.7758 -101.9349 -96.0191 312651.6345 7.0166 6.4557 WRITING COORDINATES TO DCD FILE AT STEP 46930000 WRITING COORDINATES TO RESTART FILE AT STEP 46930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46930000 -246.168 -400.692 -142.454 -400.692 -377.607 152.375 -142.454 152.375 115.533 GPRESSURE: 46930000 -400.37 -253.035 -335.331 -274.195 -114.999 115.088 -120.438 152.99 71.5571 PRESSAVG: 46930000 66.0064 28.581 60.9262 28.581 -55.1788 -62.2454 60.9262 -62.2454 18.2784 GPRESSAVG: 46930000 65.0149 30.6691 62.6747 28.2648 -55.5521 -64.8991 60.6521 -61.6432 16.5157 TIMING: 46930000 CPU: 51639.4, 0.00893267/step Wall: 51639.4, 0.00893267/step, 7.61759 hours remaining, 3762.992188 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: 46930000 1877.9703 10347.0191 6835.4913 73.9872 -67660.1139 -570.0452 0.0000 0.0000 21880.5600 -27215.1311 309.2052 -49095.6911 -27047.8483 310.1640 -169.4138 -147.9375 311163.3649 9.7020 8.6595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46930000 LDB: ============= START OF LOAD BALANCING ============== 51642.3 LDB: ============== END OF LOAD BALANCING =============== 51642.3 LDB: =============== DONE WITH MIGRATION ================ 51642.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51642.6 LDB: Largest compute 116 load 0.037470 is 12.5% of average load 0.300863 LDB: Average compute 0.011360 is 3.8% of average load 0.300863 LDB: TIME 51642.7 LOAD: AVG 0.300863 MAX 0.321903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51642.7 LOAD: AVG 0.300863 MAX 0.321903 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51642.7 LOAD: AVG 0.300863 MAX 0.318502 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51642.7 LDB: =============== DONE WITH MIGRATION ================ 51642.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46930500 142.606 -114.535 -229.37 -114.535 78.4282 -312.248 -229.37 -312.248 -27.8561 GPRESSURE: 46930500 260.917 -139.295 -126.912 -98.042 114.724 -325.704 -215.446 -199.606 -144.282 PRESSAVG: 46930500 17.3236 63.1303 56.2461 63.1303 -39.1875 -6.29794 56.2461 -6.29794 -3.2687 GPRESSAVG: 46930500 16.8554 61.1962 56.4825 61.2287 -37.4821 -5.49956 58.6667 -8.06778 -5.49706 TIMING: 46930500 CPU: 51643.9, 0.00901122/step Wall: 51643.9, 0.00901122/step, 7.68331 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46930500 1834.2640 10267.2920 6869.1493 84.3291 -67797.0854 -566.7875 0.0000 0.0000 21983.6402 -27325.1984 310.6619 -49308.8386 -27146.2135 309.4013 64.3925 77.1198 310572.3420 -8.3775 -8.7079 PRESSURE: 46931000 188.626 151.201 194.026 151.201 8.91234 95.5698 194.026 95.5698 41.3219 GPRESSURE: 46931000 68.9089 415.543 291.532 82.3349 145.005 -0.68214 403.114 130.43 50.3096 PRESSAVG: 46931000 7.68533 75.596 20.4258 75.596 -5.52425 9.93292 20.4258 9.93292 9.43309 GPRESSAVG: 46931000 6.7157 76.5326 19.6144 74.3621 -7.38295 10.1171 22.7916 7.86147 10.2624 TIMING: 46931000 CPU: 51648.4, 0.00897738/step Wall: 51648.4, 0.00897738/step, 7.65321 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46931000 1825.8280 10202.8107 6943.6264 83.7326 -67853.8086 -477.7775 0.0000 0.0000 21960.2462 -27315.3422 310.3313 -49275.5883 -27137.2303 309.9552 79.6200 88.0747 313010.6771 3.8647 3.1984 PRESSURE: 46931500 -171.403 39.3865 -167.281 39.3865 -249.654 -8.72011 -167.281 -8.72011 -377.984 GPRESSURE: 46931500 -215.965 87.6703 -155.505 -38.4679 -218.28 42.5658 -216.113 -242.455 -400.978 PRESSAVG: 46931500 53.857 75.6013 -15.3214 75.6013 -25.6672 -51.4456 -15.3214 -51.4456 12.2237 GPRESSAVG: 46931500 55.0415 74.9758 -14.2828 76.7055 -24.8923 -51.0511 -17.0115 -50.3777 10.1336 TIMING: 46931500 CPU: 51652.8, 0.00888283/step Wall: 51652.8, 0.00888283/step, 7.57138 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46931500 1852.3637 10372.9503 6858.4355 80.8731 -67601.1487 -747.4454 0.0000 0.0000 21728.7206 -27455.2509 307.0595 -49183.9715 -27283.6291 308.3945 -266.3471 -278.4077 312100.1044 13.4712 13.4276 LDB: ============= START OF LOAD BALANCING ============== 51656.6 LDB: ============== END OF LOAD BALANCING =============== 51656.6 LDB: =============== DONE WITH MIGRATION ================ 51656.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51656.9 LDB: Largest compute 108 load 0.040066 is 13.4% of average load 0.300064 LDB: Average compute 0.011289 is 3.8% of average load 0.300064 LDB: TIME 51656.9 LOAD: AVG 0.300064 MAX 0.322781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51656.9 LOAD: AVG 0.300064 MAX 0.322781 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51656.9 LOAD: AVG 0.300064 MAX 0.317565 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51656.9 LDB: =============== DONE WITH MIGRATION ================ 51657 Info: useSync: 1 useProxySync: 0 PRESSURE: 46932000 261.274 156.401 -92.8316 156.401 401.239 -248.586 -92.8316 -248.586 -407.171 GPRESSURE: 46932000 234.973 92.8748 -49.6061 95.2118 300.837 -193.954 -116.274 -125.832 -330.404 PRESSAVG: 46932000 45.3236 50.8871 -31.4482 50.8871 -6.30315 -14.8558 -31.4482 -14.8558 -4.46005 GPRESSAVG: 46932000 44.1709 50.648 -31.5334 49.5204 -5.60327 -17.2825 -30.3304 -12.7973 -4.52355 TIMING: 46932000 CPU: 51657.3, 0.00898322/step Wall: 51657.3, 0.00898322/step, 7.6557 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46932000 1873.5820 10242.2827 6874.1672 83.6163 -67694.4009 -540.0265 0.0000 0.0000 21806.0940 -27354.6852 308.1529 -49160.7792 -27190.9531 309.2170 85.1140 68.4687 311385.0943 11.5201 11.3480 PRESSURE: 46932500 617.476 -47.363 -126.43 -47.363 -90.0652 87.6794 -126.43 87.6794 159.924 GPRESSURE: 46932500 639.26 -170.75 -230.62 -21.9532 -69.8804 29.3592 29.2441 -73.4702 225.317 PRESSAVG: 46932500 59.1596 81.4997 7.35786 81.4997 -41.7418 -68.3884 7.35786 -68.3884 11.8747 GPRESSAVG: 46932500 58.761 82.7426 8.4259 81.9971 -41.8243 -68.8722 8.89193 -68.789 11.6063 TIMING: 46932500 CPU: 51661.8, 0.00894378/step Wall: 51661.8, 0.00894378/step, 7.62084 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46932500 1879.5085 10385.9404 6882.3854 93.9237 -67710.6880 -554.4405 0.0000 0.0000 22050.5460 -26972.8245 311.6074 -49023.3705 -26798.9284 310.4533 229.1116 264.8991 312334.1981 9.7642 9.5143 PRESSURE: 46933000 -600.633 -466.899 -55.3888 -466.899 -190.765 -1.49178 -55.3888 -1.49178 -386.804 GPRESSURE: 46933000 -617.68 -247.873 22.0647 -367.182 -38.2127 -0.518519 -65.8259 -5.14036 -562.762 PRESSAVG: 46933000 36.5199 55.6381 20.5771 55.6381 -16.0667 -0.543021 20.5771 -0.543021 10.3375 GPRESSAVG: 46933000 35.1069 56.6122 20.8245 56.941 -16.8818 0.165602 18.4649 -1.05625 9.84693 TIMING: 46933000 CPU: 51666.3, 0.00895085/step Wall: 51666.3, 0.00895085/step, 7.62562 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46933000 1861.2903 10348.4014 6875.6737 85.0877 -67764.1838 -509.7970 0.0000 0.0000 21801.2677 -27302.2599 308.0847 -49103.5276 -27129.1875 310.7743 -392.7340 -406.2181 313238.0108 10.2636 9.3574 LDB: ============= START OF LOAD BALANCING ============== 51670.9 LDB: ============== END OF LOAD BALANCING =============== 51670.9 LDB: =============== DONE WITH MIGRATION ================ 51670.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51671.2 LDB: Largest compute 116 load 0.037749 is 12.6% of average load 0.300668 LDB: Average compute 0.011352 is 3.8% of average load 0.300668 LDB: TIME 51671.2 LOAD: AVG 0.300668 MAX 0.321715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51671.2 LOAD: AVG 0.300668 MAX 0.321715 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51671.2 LOAD: AVG 0.300668 MAX 0.317119 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51671.2 LDB: =============== DONE WITH MIGRATION ================ 51671.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46933500 -35.4152 337.828 -167.313 337.828 797.364 -95.9489 -167.313 -95.9489 492.505 GPRESSURE: 46933500 58.4116 499.105 -97.8904 303.228 612.291 -18.7 118.808 -176.06 621.993 PRESSAVG: 46933500 -0.720181 68.1386 71.3031 68.1386 -10.8929 -1.59209 71.3031 -1.59209 8.49713 GPRESSAVG: 46933500 -0.369254 66.7328 71.7353 67.6859 -11.3411 -3.34199 72.5985 -1.7136 6.56826 TIMING: 46933500 CPU: 51670.7, 0.0088813/step Wall: 51670.7, 0.0088813/step, 7.56514 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46933500 1866.9927 10396.7519 6837.0787 95.9399 -67766.1348 -652.0323 0.0000 0.0000 21794.2958 -27427.1081 307.9862 -49221.4040 -27253.4531 309.2802 418.1512 430.8987 310784.6496 -1.0387 -1.7140 PRESSURE: 46934000 801.009 229.802 9.50885 229.802 -463.142 36.6848 9.50885 36.6848 35.4887 GPRESSURE: 46934000 747.992 214.262 28.9993 167.493 -347.964 -2.90809 30.0882 -37.2922 -13.3532 PRESSAVG: 46934000 -28.1784 34.7852 111.706 34.7852 22.9739 -58.3097 111.706 -58.3097 34.5073 GPRESSAVG: 46934000 -27.3378 34.6061 110.986 33.2524 21.5676 -57.7864 111.324 -57.5114 35.1358 TIMING: 46934000 CPU: 51675.2, 0.00894646/step Wall: 51675.2, 0.00894646/step, 7.6194 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46934000 1855.6992 10392.6312 6902.3788 84.1675 -67921.4147 -568.4583 0.0000 0.0000 22111.3168 -27143.6795 312.4662 -49254.9963 -26978.7076 310.2048 124.4519 128.8917 310672.2693 9.7676 9.7886 PRESSURE: 46934500 -176.125 98.1582 -102.112 98.1582 -356.977 -311.686 -102.112 -311.686 144.297 GPRESSURE: 46934500 -149.06 253.477 70.327 86.5361 -371.49 -258.226 -24.0689 -359.406 162.861 PRESSAVG: 46934500 -100.881 -6.52681 59.6124 -6.52681 54.8425 -45.467 59.6124 -45.467 3.27704 GPRESSAVG: 46934500 -100.573 -6.9746 61.6919 -6.85757 54.208 -45.8586 60.2162 -46.0993 4.1207 TIMING: 46934500 CPU: 51679.7, 0.00894686/step Wall: 51679.7, 0.00894686/step, 7.6185 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46934500 1868.6402 10383.3511 6881.5260 91.5712 -67859.7460 -490.4855 0.0000 0.0000 22155.0276 -26970.1154 313.0839 -49125.1430 -26801.0162 311.1412 -129.6018 -119.2297 311675.6373 -14.2539 -14.0814 LDB: ============= START OF LOAD BALANCING ============== 51685.2 LDB: ============== END OF LOAD BALANCING =============== 51685.2 LDB: =============== DONE WITH MIGRATION ================ 51685.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51685.5 LDB: Largest compute 113 load 0.039234 is 13.1% of average load 0.299422 LDB: Average compute 0.011351 is 3.8% of average load 0.299422 LDB: TIME 51685.5 LOAD: AVG 0.299422 MAX 0.321251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51685.5 LOAD: AVG 0.299422 MAX 0.321251 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51685.5 LOAD: AVG 0.299422 MAX 0.317225 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51685.5 LDB: =============== DONE WITH MIGRATION ================ 51685.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46935000 WRITING COORDINATES TO RESTART FILE AT STEP 46935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46935000 -43.5726 83.235 -372.071 83.235 199.283 264.074 -372.071 264.074 974.087 GPRESSURE: 46935000 188.771 157.8 -313.219 42.0048 109.789 390.859 -89.2076 248.346 937.425 PRESSAVG: 46935000 45.252 88.0179 -18.6955 88.0179 -2.90734 -75.6718 -18.6955 -75.6718 -7.7924 GPRESSAVG: 46935000 44.9954 88.7791 -17.7941 89.1815 -3.00575 -74.7307 -17.5465 -75.5324 -8.24521 TIMING: 46935000 CPU: 51684.1, 0.00893913/step Wall: 51684.1, 0.00893913/step, 7.61068 hours remaining, 3762.992188 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: 46935000 1838.4424 10272.0299 6857.4967 72.5807 -67642.8867 -674.8750 0.0000 0.0000 21970.5603 -27306.6517 310.4771 -49277.2119 -27140.9258 311.0551 376.5991 411.9951 311284.3862 11.5174 11.2482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46935000 PRESSURE: 46935500 306.444 -9.45362 21.3269 -9.45362 -340.886 -180.41 21.3269 -180.41 167.219 GPRESSURE: 46935500 99.4125 24.8531 -49.5695 39.9086 -168.89 -235.956 -212.342 -309.804 258.971 PRESSAVG: 46935500 -2.94427 29.1525 36.411 29.1525 -28.9506 20.9192 36.411 20.9192 -18.8776 GPRESSAVG: 46935500 -1.88253 30.7302 35.2068 27.6694 -28.8642 20.586 37.0939 22.6903 -19.7958 TIMING: 46935500 CPU: 51688.6, 0.00893413/step Wall: 51688.6, 0.00893413/step, 7.60518 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46935500 1892.7660 10373.0337 6902.2868 85.4703 -68063.7444 -377.7196 0.0000 0.0000 21901.4780 -27286.4292 309.5008 -49187.9071 -27116.7528 310.6381 44.2591 63.1646 310118.5547 -16.9242 -16.8475 PRESSURE: 46936000 455.942 -92.0544 -120.48 -92.0544 162.987 -127.055 -120.48 -127.055 18.7773 GPRESSURE: 46936000 529.522 -181.278 -370.965 -217.798 164.038 41.827 -30.1752 -196.84 -4.69667 PRESSAVG: 46936000 -36.3117 13.6902 -12.8506 13.6902 -29.8315 4.26388 -12.8506 4.26388 11.3909 GPRESSAVG: 46936000 -38.7918 13.9422 -11.6536 16.7185 -26.6591 5.20105 -12.5671 4.19174 14.3845 TIMING: 46936000 CPU: 51693.1, 0.00889376/step Wall: 51693.1, 0.00889376/step, 7.56958 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46936000 1905.8986 10372.4530 6906.8961 98.2704 -68161.3516 -312.0550 0.0000 0.0000 21880.7582 -27309.1304 309.2080 -49189.8885 -27135.0420 309.5550 212.5689 229.6212 310264.0386 -18.2508 -17.0221 PRESSURE: 46936500 106.959 3.636 11.8946 3.636 -328.756 -314.001 11.8946 -314.001 397.781 GPRESSURE: 46936500 148.171 229.455 10.8742 139.664 -272.457 -424.793 177.32 -57.1057 354.913 PRESSAVG: 46936500 -17.0412 18.2853 58.6527 18.2853 -24.2962 -18.8684 58.6527 -18.8684 -15.5382 GPRESSAVG: 46936500 -15.0818 19.7428 59.1676 15.118 -23.6796 -19.679 56.0117 -15.4365 -16.4158 TIMING: 46936500 CPU: 51697.6, 0.00899416/step Wall: 51697.6, 0.00899416/step, 7.65378 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46936500 1848.6848 10277.5046 6910.1788 87.3552 -67925.9123 -599.6728 0.0000 0.0000 21986.9521 -27414.9096 310.7087 -49401.8617 -27244.4401 309.6207 58.6610 76.8757 311594.9259 -18.9585 -18.3924 LDB: ============= START OF LOAD BALANCING ============== 51699.5 LDB: ============== END OF LOAD BALANCING =============== 51699.5 LDB: =============== DONE WITH MIGRATION ================ 51699.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51699.9 LDB: Largest compute 108 load 0.037756 is 12.6% of average load 0.299274 LDB: Average compute 0.011328 is 3.8% of average load 0.299274 LDB: TIME 51699.9 LOAD: AVG 0.299274 MAX 0.323421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51699.9 LOAD: AVG 0.299274 MAX 0.323421 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51699.9 LOAD: AVG 0.299274 MAX 0.316601 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51699.9 LDB: =============== DONE WITH MIGRATION ================ 51699.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46937000 -346.74 396.175 -10.9987 396.175 -824.642 -68.0783 -10.9987 -68.0783 -319.514 GPRESSURE: 46937000 -471.464 371.379 -145.657 359.507 -681.103 -101.587 -73.6466 -31.7107 -373.073 PRESSAVG: 46937000 11.8269 -2.32799 -20.0921 -2.32799 -3.05738 -28.1588 -20.0921 -28.1588 3.6198 GPRESSAVG: 46937000 12.8855 -0.684658 -21.234 0.732858 -3.76459 -27.0222 -22.2279 -26.9595 4.50105 TIMING: 46937000 CPU: 51702.1, 0.00900382/step Wall: 51702.1, 0.00900382/step, 7.66075 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46937000 1930.2211 10296.5382 6903.4923 94.3129 -68124.6392 -472.1538 0.0000 0.0000 21844.1797 -27528.0488 308.6911 -49372.2285 -27371.3719 309.3347 -496.9653 -508.5468 311286.9245 4.1298 4.5407 PRESSURE: 46937500 435.693 -14.4696 217.648 -14.4696 -33.0862 11.8612 217.648 11.8612 -635.305 GPRESSURE: 46937500 220.998 160.29 -24.5957 76.101 -74.8915 81.9697 140.425 217.89 -437.27 PRESSAVG: 46937500 -30.458 40.5485 41.2584 40.5485 -11.0927 18.2181 41.2584 18.2181 12.6549 GPRESSAVG: 46937500 -31.7003 40.3806 41.279 40.2531 -9.98568 16.2384 41.0725 19.6783 11.5323 TIMING: 46937500 CPU: 51706.5, 0.00898714/step Wall: 51706.5, 0.00898714/step, 7.64531 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46937500 1873.7173 10338.8803 6907.4612 82.4565 -68102.2151 -679.2238 0.0000 0.0000 22014.2552 -27564.6685 311.0946 -49578.9237 -27389.9040 308.9601 -77.5659 -97.0544 310244.0592 -9.6319 -10.0512 PRESSURE: 46938000 46.7961 -349.486 174.295 -349.486 156.328 25.6472 174.295 25.6472 508.437 GPRESSURE: 46938000 147.603 -105.219 64.364 -159.3 187.234 -78.1803 115.945 30.7264 457.003 PRESSAVG: 46938000 62.3129 -2.34759 21.2376 -2.34759 -47.7927 -36.8977 21.2376 -36.8977 17.4552 GPRESSAVG: 46938000 60.6847 -3.8788 19.3545 -2.6074 -46.6335 -37.5621 18.6186 -39.3499 16.3787 TIMING: 46938000 CPU: 51711, 0.00898965/step Wall: 51711, 0.00898965/step, 7.6462 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46938000 1806.7528 10337.0555 6900.2926 80.7171 -67999.1594 -466.7770 0.0000 0.0000 21742.9877 -27598.1307 307.2611 -49341.1184 -27429.6535 308.2368 237.1870 263.9465 310887.8619 10.6585 10.1433 LDB: ============= START OF LOAD BALANCING ============== 51713.9 LDB: ============== END OF LOAD BALANCING =============== 51713.9 LDB: =============== DONE WITH MIGRATION ================ 51713.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51714.2 LDB: Largest compute 114 load 0.038620 is 12.8% of average load 0.301518 LDB: Average compute 0.011364 is 3.8% of average load 0.301518 LDB: TIME 51714.2 LOAD: AVG 0.301518 MAX 0.323363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51714.3 LOAD: AVG 0.301518 MAX 0.323363 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51714.3 LOAD: AVG 0.301518 MAX 0.319385 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51714.3 LDB: =============== DONE WITH MIGRATION ================ 51714.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46938500 -575.143 198.017 75.6497 198.017 30.5436 -85.5998 75.6497 -85.5998 -59.8875 GPRESSURE: 46938500 -533.413 454.584 83.5566 251.038 -118.5 6.71691 139.759 -270.889 100.329 PRESSAVG: 46938500 9.99878 35.9459 66.407 35.9459 -46.2154 -4.2472 66.407 -4.2472 0.652548 GPRESSAVG: 46938500 8.02953 34.8963 68.255 35.938 -46.7411 -3.13951 67.8471 -5.82315 2.60334 TIMING: 46938500 CPU: 51715.5, 0.00898606/step Wall: 51715.5, 0.00898606/step, 7.6419 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46938500 1874.4613 10420.8564 6898.3237 82.3436 -68000.2105 -514.7158 0.0000 0.0000 21807.2855 -27431.6559 308.1698 -49238.9414 -27256.2216 308.6584 -201.4958 -183.8612 311570.7605 -11.8547 -12.0361 PRESSURE: 46939000 484.793 -43.4741 138.895 -43.4741 79.0639 197.417 138.895 197.417 -81.1146 GPRESSURE: 46939000 475.266 235.415 131.46 -267.829 178.311 101.983 187.067 150.837 -129.473 PRESSAVG: 46939000 28.6741 60.3728 -32.0589 60.3728 -7.98179 -11.9801 -32.0589 -11.9801 4.24744 GPRESSAVG: 46939000 28.427 59.2088 -32.3302 60.9239 -6.6673 -12.063 -31.4461 -12.9184 5.19343 TIMING: 46939000 CPU: 51720, 0.00897573/step Wall: 51720, 0.00897573/step, 7.63187 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46939000 1865.7208 10295.4820 6874.4798 75.9694 -68106.6506 -543.7478 0.0000 0.0000 21975.3676 -27563.3787 310.5450 -49538.7463 -27401.4157 309.0553 160.9141 174.7016 309608.9097 8.3133 8.9844 PRESSURE: 46939500 -184.9 -59.7949 363.532 -59.7949 204.283 -95.0334 363.532 -95.0334 149.911 GPRESSURE: 46939500 -1.29289 294.335 455.603 82.4705 92.3914 -75.3015 283.407 -3.58053 135.718 PRESSAVG: 46939500 6.8698 71.9199 27.0285 71.9199 34.6929 34.3268 27.0285 34.3268 -1.24789 GPRESSAVG: 46939500 9.69636 73.0327 27.1976 73.9029 36.9803 34.5929 26.2469 35.3164 -2.81768 TIMING: 46939500 CPU: 51724.5, 0.00903129/step Wall: 51724.5, 0.00903129/step, 7.67785 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46939500 1895.8332 10520.9924 6887.8552 78.6198 -67960.5722 -584.7355 0.0000 0.0000 21858.3231 -27303.6841 308.8910 -49162.0072 -27130.9745 309.2051 56.4313 75.6055 311308.1769 13.4383 14.6197 LDB: ============= START OF LOAD BALANCING ============== 51728.3 LDB: ============== END OF LOAD BALANCING =============== 51728.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51728.3 LDB: ============= START OF LOAD BALANCING ============== 51728.6 LDB: Largest compute 136 load 0.039344 is 13.0% of average load 0.302157 LDB: Average compute 0.011366 is 3.8% of average load 0.302157 LDB: TIME 51728.7 LOAD: AVG 0.302157 MAX 0.327363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51728.7 LOAD: AVG 0.302157 MAX 0.327363 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51728.7 LOAD: AVG 0.302157 MAX 0.320039 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51728.7 LDB: =============== DONE WITH MIGRATION ================ 51728.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46940000 WRITING COORDINATES TO RESTART FILE AT STEP 46940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46940000 -12.9531 -8.45519 -34.0643 -8.45519 112.554 29.8045 -34.0643 29.8045 139.378 GPRESSURE: 46940000 67.6026 -23.8894 -176.496 87.3483 156.838 -93.7637 94.4414 97.6494 79.905 PRESSAVG: 46940000 4.12703 74.7713 3.15234 74.7713 -16.3671 19.7525 3.15234 19.7525 8.13377 GPRESSAVG: 46940000 1.7211 75.8237 2.86579 74.5166 -17.5504 19.4386 3.56403 19.2009 8.26661 TIMING: 46940000 CPU: 51729.1, 0.00909126/step Wall: 51729.1, 0.00909126/step, 7.72757 hours remaining, 3762.992188 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: 46940000 1851.6937 10460.5979 6815.9026 76.0165 -67791.9848 -694.2316 0.0000 0.0000 22108.8595 -27173.1462 312.4315 -49282.0057 -26997.5347 309.6108 79.6596 101.4485 311145.5896 -1.3688 -2.5209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46940000 PRESSURE: 46940500 471.273 345.225 -123.488 345.225 37.4171 87.6389 -123.488 87.6389 293.726 GPRESSURE: 46940500 569.174 404.968 -133.589 330.076 -50.0943 98.9909 -248.617 87.8 353.671 PRESSAVG: 46940500 36.3839 70.946 -107.224 70.946 -39.4787 49.5782 -107.224 49.5782 -18.85 GPRESSAVG: 46940500 34.6025 68.3006 -107.887 71.2443 -40.1008 50.3457 -106.892 48.2668 -15.0191 TIMING: 46940500 CPU: 51733.6, 0.00903155/step Wall: 51733.6, 0.00903155/step, 7.67556 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46940500 1860.4720 10486.3300 6892.3414 87.1652 -67815.7573 -533.0021 0.0000 0.0000 22001.1983 -27021.2526 310.9100 -49022.4508 -26861.1023 310.6338 267.4721 290.9168 311500.6790 -7.3149 -6.8391 PRESSURE: 46941000 -612.1 163.516 -58.1001 163.516 -624.534 319.096 -58.1001 319.096 -250.262 GPRESSURE: 46941000 -640.556 164.517 -155.143 80.4537 -372.373 295.318 -120.111 413.212 -415.742 PRESSAVG: 46941000 55.0541 51.2427 -47.222 51.2427 -13.4492 14.2597 -47.222 14.2597 29.3287 GPRESSAVG: 46941000 56.1774 51.6113 -47.493 49.938 -14.0268 14.5422 -50.883 15.0432 27.2632 TIMING: 46941000 CPU: 51738.1, 0.0090168/step Wall: 51738.1, 0.0090168/step, 7.66178 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46941000 1916.3733 10420.4019 6916.9534 88.0820 -67698.6133 -689.1949 0.0000 0.0000 21894.1270 -27151.8705 309.3970 -49045.9976 -26981.7645 311.4165 -495.6323 -476.2235 311496.9660 23.6446 23.1380 LDB: ============= START OF LOAD BALANCING ============== 51742.8 LDB: ============== END OF LOAD BALANCING =============== 51742.8 LDB: =============== DONE WITH MIGRATION ================ 51742.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51743.1 LDB: Largest compute 108 load 0.036566 is 12.1% of average load 0.301103 LDB: Average compute 0.011337 is 3.8% of average load 0.301103 LDB: TIME 51743.1 LOAD: AVG 0.301103 MAX 0.335084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51743.1 LOAD: AVG 0.301103 MAX 0.335084 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51743.1 LOAD: AVG 0.301103 MAX 0.318024 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51743.1 LDB: =============== DONE WITH MIGRATION ================ 51743.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46941500 345.992 65.2781 -188.14 65.2781 -43.7916 -148.12 -188.14 -148.12 262.263 GPRESSURE: 46941500 259.467 213.306 -98.5129 1.56105 41.2464 -228.205 -342.675 -171.848 219.693 PRESSAVG: 46941500 -12.4631 22.0194 -108.769 22.0194 14.4402 -31.63 -108.769 -31.63 -5.17205 GPRESSAVG: 46941500 -12.6111 21.9125 -107.51 22.648 13.7206 -30.3954 -109.822 -29.9535 -5.12591 TIMING: 46941500 CPU: 51742.6, 0.00897848/step Wall: 51742.6, 0.00897848/step, 7.62797 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46941500 1816.4414 10490.4735 6879.8525 84.3467 -67648.1469 -473.5833 0.0000 0.0000 21908.9744 -26941.6418 309.6068 -48850.6161 -26768.8544 310.4386 188.1547 173.4688 312424.2853 -1.0650 -1.3388 PRESSURE: 46942000 470.001 49.4382 -96.9199 49.4382 25.9547 179.267 -96.9199 179.267 -138.044 GPRESSURE: 46942000 380.042 -33.8249 -25.8537 95.9916 68.4203 165.048 -182.971 7.96662 -89.9256 PRESSAVG: 46942000 24.1738 24.8278 -42.7718 24.8278 -35.5779 6.04866 -42.7718 6.04866 19.8784 GPRESSAVG: 46942000 22.1741 23.1228 -42.7198 23.1991 -33.266 6.05046 -43.3751 1.88794 18.9916 TIMING: 46942000 CPU: 51747, 0.00889766/step Wall: 51747, 0.00889766/step, 7.55807 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46942000 1869.3116 10463.2614 6922.2190 81.7183 -68074.4292 -464.0663 0.0000 0.0000 22025.7564 -27176.2289 311.2571 -49201.9853 -27012.1026 311.0041 119.3038 119.5123 310920.4551 2.8247 2.6332 PRESSURE: 46942500 -422.828 -267.277 213.622 -267.277 -825.712 92.611 213.622 92.611 -503.053 GPRESSURE: 46942500 -437.93 -174.972 282.777 -351.127 -641.512 163.163 55.2379 -33.5695 -636.088 PRESSAVG: 46942500 -9.53563 53.8379 5.63101 53.8379 8.96117 44.2825 5.63101 44.2825 22.1792 GPRESSAVG: 46942500 -7.99563 54.1374 3.9447 51.4502 9.8009 42.7861 7.67341 45.7694 19.6504 TIMING: 46942500 CPU: 51751.5, 0.00894892/step Wall: 51751.5, 0.00894891/step, 7.60036 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46942500 1893.8720 10453.6140 6950.1666 80.0680 -67788.0182 -630.0966 0.0000 0.0000 21912.5922 -27127.8020 309.6579 -49040.3942 -26954.6570 311.3010 -583.8645 -571.8432 312000.3055 7.2016 7.1519 LDB: ============= START OF LOAD BALANCING ============== 51757.1 LDB: ============== END OF LOAD BALANCING =============== 51757.1 LDB: =============== DONE WITH MIGRATION ================ 51757.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51757.5 LDB: Largest compute 136 load 0.040746 is 13.5% of average load 0.300843 LDB: Average compute 0.011371 is 3.8% of average load 0.300843 LDB: TIME 51757.5 LOAD: AVG 0.300843 MAX 0.321613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51757.5 LOAD: AVG 0.300843 MAX 0.321613 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51757.5 LOAD: AVG 0.300843 MAX 0.318809 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51757.5 LDB: =============== DONE WITH MIGRATION ================ 51757.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46943000 170.251 109.351 96.8982 109.351 215.317 -85.5258 96.8982 -85.5258 -347.743 GPRESSURE: 46943000 158.034 349.313 1.21053 146.307 309.531 -90.0026 120.875 0.041884 -336.978 PRESSAVG: 46943000 38.7396 79.7138 5.7462 79.7138 -26.835 29.8035 5.7462 29.8035 -21.4008 GPRESSAVG: 46943000 35.8796 82.6212 5.99589 79.2376 -26.9742 29.9558 4.04573 30.5527 -21.9263 TIMING: 46943000 CPU: 51756.1, 0.0090991/step Wall: 51756.1, 0.0090991/step, 7.72665 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46943000 1835.5592 10458.7930 6907.9506 87.5017 -67852.7232 -565.8811 0.0000 0.0000 21880.1378 -27248.6621 309.1993 -49128.7999 -27078.3916 309.8256 12.6083 43.5287 310715.9608 -3.1654 -4.3403 PRESSURE: 46943500 202.416 -31.0223 -285.668 -31.0223 5.23081 -61.0634 -285.668 -61.0634 -620.054 GPRESSURE: 46943500 167.63 -111.24 -371.397 -70.2496 69.326 16.0209 -157.403 67.133 -581.113 PRESSAVG: 46943500 15.8583 57.3778 -73.8104 57.3778 -60.1429 -29.8798 -73.8104 -29.8798 9.68447 GPRESSAVG: 46943500 14.6737 57.2587 -76.2168 57.7759 -60.6741 -31.1693 -73.4345 -30.7801 9.51007 TIMING: 46943500 CPU: 51760.5, 0.00889616/step Wall: 51760.5, 0.00889616/step, 7.55309 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46943500 1883.9363 10466.4282 6969.9066 71.6274 -67590.9751 -716.7170 0.0000 0.0000 21827.9611 -27087.8325 308.4619 -48915.7936 -26913.2404 310.9904 -137.4693 -114.7189 310602.8312 -11.5334 -12.1635 PRESSURE: 46944000 222.717 -3.6409 111.581 -3.6409 -649.548 785.618 111.581 785.618 -305.499 GPRESSURE: 46944000 218.048 50.1738 54.3703 -47.9636 -484.362 590.179 211.893 632.601 -415.136 PRESSAVG: 46944000 38.171 50.9288 -37.5454 50.9288 -15.6337 3.72576 -37.5454 3.72576 4.9037 GPRESSAVG: 46944000 39.1398 49.7609 -36.4169 50.3657 -14.3846 4.68089 -38.5825 2.92586 4.32093 TIMING: 46944000 CPU: 51765, 0.00892577/step Wall: 51765, 0.00892577/step, 7.57699 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46944000 1843.4662 10330.3693 6925.9689 92.6266 -67851.8316 -651.2576 0.0000 0.0000 22033.4849 -27277.1732 311.3663 -49310.6581 -27103.8882 310.0845 -244.1101 -227.1497 311790.9800 9.1470 9.6920 PRESSURE: 46944500 320.082 420.202 -136.701 420.202 -60.6442 -203.463 -136.701 -203.463 528.077 GPRESSURE: 46944500 219.39 239.826 -209.537 319.652 162.079 -77.9778 -115.704 -182.296 455.745 PRESSAVG: 46944500 -2.06933 47.0953 -35.5254 47.0953 -35.2587 -20.5401 -35.5254 -20.5401 -24.09 GPRESSAVG: 46944500 -2.64481 45.4344 -33.1239 47.1078 -34.6117 -22.2639 -35.6285 -19.2902 -25.6592 TIMING: 46944500 CPU: 51769.4, 0.00887366/step Wall: 51769.4, 0.00887366/step, 7.53152 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46944500 1832.5168 10307.6666 6890.7402 79.6532 -67949.7805 -504.9235 0.0000 0.0000 21943.3960 -27400.7313 310.0932 -49344.1272 -27230.9331 309.3320 262.5047 279.0712 310651.0102 -20.4727 -20.9719 LDB: ============= START OF LOAD BALANCING ============== 51771.4 LDB: ============== END OF LOAD BALANCING =============== 51771.4 LDB: =============== DONE WITH MIGRATION ================ 51771.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51771.7 LDB: Largest compute 122 load 0.039170 is 13.0% of average load 0.300977 LDB: Average compute 0.011399 is 3.8% of average load 0.300977 LDB: TIME 51771.7 LOAD: AVG 0.300977 MAX 0.326306 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51771.7 LOAD: AVG 0.300977 MAX 0.326306 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51771.7 LOAD: AVG 0.300977 MAX 0.318676 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51771.7 LDB: =============== DONE WITH MIGRATION ================ 51771.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46945000 WRITING COORDINATES TO RESTART FILE AT STEP 46945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46945000 -100.301 39.4269 -118.526 39.4269 -14.8564 -136.835 -118.526 -136.835 -702.151 GPRESSURE: 46945000 -265.983 36.9781 -142.834 -79.175 -93.6686 -92.8484 86.7413 -62.4084 -452.377 PRESSAVG: 46945000 -1.29448 61.8669 24.5707 61.8669 -36.6656 7.37335 24.5707 7.37335 -10.4993 GPRESSAVG: 46945000 -0.430782 63.6992 24.4492 60.0064 -36.4193 4.11371 24.2691 5.64952 -10.4659 TIMING: 46945000 CPU: 51774, 0.00908968/step Wall: 51774, 0.00908968/step, 7.71361 hours remaining, 3762.992188 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: 46945000 1902.7336 10355.5783 6881.6389 83.6019 -67977.5285 -462.4599 0.0000 0.0000 21855.8609 -27360.5749 308.8562 -49216.4358 -27183.2134 310.3771 -272.4361 -270.6760 312229.3613 -16.1531 -15.7720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46945000 PRESSURE: 46945500 -464.307 -492.371 358.163 -492.371 -137.316 -1.44454 358.163 -1.44454 243.289 GPRESSURE: 46945500 -466.618 -593.972 374.159 -529.076 -196.225 -160.742 253.525 -92.9243 329.055 PRESSAVG: 46945500 89.2156 2.99765 13.4679 2.99765 -42.4686 -44.0841 13.4679 -44.0841 10.1338 GPRESSAVG: 46945500 88.3047 0.666278 15.4038 4.55356 -42.0975 -43.7501 13.4429 -42.6442 11.7246 TIMING: 46945500 CPU: 51778.5, 0.00907639/step Wall: 51778.5, 0.00907639/step, 7.70107 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46945500 1835.7146 10493.9606 6892.3926 89.6859 -68064.8411 -439.5675 0.0000 0.0000 22038.1883 -27154.4666 311.4328 -49192.6548 -26973.8704 310.4047 -119.4446 -111.2625 311819.4103 18.9603 19.3106 PRESSURE: 46946000 162.148 189.385 242.723 189.385 335.69 -35.4424 242.723 -35.4424 371.53 GPRESSURE: 46946000 147.058 225.564 -227.926 270.355 526.961 73.6444 318.56 35.5005 266.424 PRESSAVG: 46946000 90.7991 25.0587 -9.93132 25.0587 -104.425 -5.45158 -9.93132 -5.45158 -1.64931 GPRESSAVG: 46946000 91.4089 26.2609 -10.8757 22.5251 -103.064 -6.37579 -8.02177 -6.54429 -2.13625 TIMING: 46946000 CPU: 51783, 0.00907456/step Wall: 51783, 0.00907456/step, 7.69826 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46946000 1879.4418 10312.0094 6901.4081 85.8466 -68020.8912 -414.3189 0.0000 0.0000 22268.7782 -26987.7260 314.6913 -49256.5041 -26806.4283 311.5835 289.7892 313.4810 310487.5785 -5.0919 -4.5970 LDB: ============= START OF LOAD BALANCING ============== 51785.9 LDB: ============== END OF LOAD BALANCING =============== 51785.9 LDB: =============== DONE WITH MIGRATION ================ 51785.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51786.3 LDB: Largest compute 108 load 0.038939 is 12.9% of average load 0.301448 LDB: Average compute 0.011405 is 3.8% of average load 0.301448 LDB: TIME 51786.3 LOAD: AVG 0.301448 MAX 0.325672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51786.3 LOAD: AVG 0.301448 MAX 0.325672 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51786.3 LOAD: AVG 0.301448 MAX 0.317576 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51786.3 LDB: =============== DONE WITH MIGRATION ================ 51786.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 46946500 -229.589 150.047 -42.5348 150.047 559.043 259.771 -42.5348 259.771 317.063 GPRESSURE: 46946500 -191.812 39.7924 -46.0811 177.003 562.458 244.631 -3.24937 197.782 248.328 PRESSAVG: 46946500 28.0926 19.4847 84.1695 19.4847 12.6516 8.47957 84.1695 8.47957 -2.5956 GPRESSAVG: 46946500 28.1433 21.3021 85.5542 20.8115 9.73504 8.56134 83.3861 10.2788 -1.41727 TIMING: 46946500 CPU: 51787.5, 0.00899625/step Wall: 51787.5, 0.00899625/step, 7.63057 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46946500 1868.2331 10389.8514 6908.8749 81.6748 -67848.4538 -541.9613 0.0000 0.0000 22021.7160 -27120.0649 311.2000 -49141.7809 -26942.6749 310.8925 215.5054 206.3245 311296.8046 12.7162 12.1537 PRESSURE: 46947000 562.102 -78.249 290.309 -78.249 146.34 -169.637 290.309 -169.637 -718.43 GPRESSURE: 46947000 418.574 -89.0225 510.109 109.101 237.323 -96.0281 206.413 -195.498 -644.567 PRESSAVG: 46947000 -19.4107 26.1103 27.0848 26.1103 5.99364 -19.6337 27.0848 -19.6337 -22.1901 GPRESSAVG: 46947000 -20.027 27.6087 27.9055 24.5075 3.40822 -19.2984 28.4873 -21.128 -22.3065 TIMING: 46947000 CPU: 51792, 0.00883402/step Wall: 51792, 0.00883402/step, 7.49174 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46947000 1898.6255 10373.5118 6946.0858 84.8128 -67757.4605 -591.6583 0.0000 0.0000 22164.8932 -26881.1897 313.2233 -49046.0829 -26711.4369 311.7171 -3.3294 3.7769 312332.5186 -11.8691 -12.9751 PRESSURE: 46947500 -36.0024 36.3246 -18.6737 36.3246 101.298 125.353 -18.6737 125.353 429.773 GPRESSURE: 46947500 63.7919 -69.0443 -16.0326 227.694 53.5865 94.628 102.086 161.061 544.873 PRESSAVG: 46947500 32.5158 25.8876 26.806 25.8876 -21.4308 56.4098 26.806 56.4098 28.9992 GPRESSAVG: 46947500 31.7503 24.0916 26.0609 27.1461 -21.469 56.375 28.3998 58.1666 28.9082 TIMING: 46947500 CPU: 51796.5, 0.00900932/step Wall: 51796.5, 0.00900932/step, 7.63916 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46947500 1887.8800 10371.8314 6898.2301 84.0405 -67610.4624 -593.9527 0.0000 0.0000 21991.0248 -26971.4083 310.7663 -48962.4331 -26811.1889 311.7265 165.0227 220.7506 312913.0889 13.3614 13.0632 LDB: ============= START OF LOAD BALANCING ============== 51800.2 LDB: ============== END OF LOAD BALANCING =============== 51800.2 LDB: =============== DONE WITH MIGRATION ================ 51800.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51800.6 LDB: Largest compute 2530 load 0.037714 is 12.6% of average load 0.299569 LDB: Average compute 0.011296 is 3.8% of average load 0.299569 LDB: TIME 51800.6 LOAD: AVG 0.299569 MAX 0.328742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51800.6 LOAD: AVG 0.299569 MAX 0.328742 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51800.6 LOAD: AVG 0.299569 MAX 0.317414 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51800.6 LDB: =============== DONE WITH MIGRATION ================ 51800.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46948000 -219.645 -132.274 -31.7019 -132.274 -199.707 -170.584 -31.7019 -170.584 297.527 GPRESSURE: 46948000 -130.191 -174.594 -12.0606 -77.2487 -134.772 -103.305 -12.7194 -102.068 163.385 PRESSAVG: 46948000 -37.7509 39.7553 -11.0257 39.7553 -39.8023 0.929491 -11.0257 0.929491 14.5355 GPRESSAVG: 46948000 -38.7037 39.2831 -10.4897 41.327 -39.2072 0.189322 -10.4832 1.89805 13.9735 TIMING: 46948000 CPU: 51801, 0.00901692/step Wall: 51801, 0.00901692/step, 7.64435 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46948000 1817.1715 10375.0457 6947.5992 84.3464 -67737.5231 -475.1767 0.0000 0.0000 21849.7484 -27138.7885 308.7698 -48988.5369 -26974.3120 311.0590 -40.6082 -33.8595 312769.2662 -21.0059 -21.3125 PRESSURE: 46948500 481.845 8.42524 -246.514 8.42524 -49.1369 41.4233 -246.514 41.4233 -327.924 GPRESSURE: 46948500 415.257 62.8059 -103.727 -96.2953 107.239 -36.3493 -226.276 62.8493 -315.93 PRESSAVG: 46948500 -38.3629 2.28898 21.144 2.28898 0.82754 9.83937 21.144 9.83937 -19.6798 GPRESSAVG: 46948500 -39.0536 1.00691 20.9654 0.649383 -0.0777567 9.55476 22.9848 12.383 -19.2006 TIMING: 46948500 CPU: 51805.4, 0.00888348/step Wall: 51805.4, 0.00888348/step, 7.52998 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46948500 1930.2026 10356.9599 6893.7457 71.9867 -68156.4452 -350.6723 0.0000 0.0000 21999.6785 -27254.5441 310.8886 -49254.2227 -27080.4876 309.5096 34.9280 68.8557 311295.8281 -19.0717 -19.4440 PRESSURE: 46949000 258.375 380.276 360.063 380.276 -292.777 169.623 360.063 169.623 -192.353 GPRESSURE: 46949000 294.669 250.852 252.137 359.908 -251.288 278.469 174.003 72.0744 -195.089 PRESSAVG: 46949000 12.1433 -3.16116 27.4053 -3.16116 -7.63931 58.5136 27.4053 58.5136 -27.2248 GPRESSAVG: 46949000 12.1119 -2.93266 28.7478 -4.10345 -7.17368 57.9836 27.3353 58.6111 -27.1156 TIMING: 46949000 CPU: 51809.8, 0.00881479/step Wall: 51809.8, 0.00881479/step, 7.47053 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46949000 1932.0317 10430.5582 6880.2529 103.5771 -67675.8312 -558.4157 0.0000 0.0000 22018.0112 -26869.8157 311.1476 -48887.8269 -26698.0673 310.8434 -75.5852 -50.5691 311073.0237 -7.5736 -7.3924 LDB: ============= START OF LOAD BALANCING ============== 51814.4 LDB: ============== END OF LOAD BALANCING =============== 51814.4 LDB: =============== DONE WITH MIGRATION ================ 51814.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51814.8 LDB: Largest compute 108 load 0.038904 is 12.9% of average load 0.300456 LDB: Average compute 0.011359 is 3.8% of average load 0.300456 LDB: TIME 51814.8 LOAD: AVG 0.300456 MAX 0.318345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51814.8 LOAD: AVG 0.300456 MAX 0.318345 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51814.8 LOAD: AVG 0.300456 MAX 0.318345 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51814.8 LDB: =============== DONE WITH MIGRATION ================ 51814.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46949500 1.14366 47.1335 -137.935 47.1335 435.317 133.579 -137.935 133.579 14.5305 GPRESSURE: 46949500 136.62 19.3978 -176.337 12.1079 410.889 189.339 -29.311 275.73 -70.3891 PRESSAVG: 46949500 53.0874 15.4387 -51.9222 15.4387 -23.5485 -5.59786 -51.9222 -5.59786 -3.88242 GPRESSAVG: 46949500 53.2894 14.9834 -52.2542 16.4136 -22.133 -6.15314 -51.1253 -5.94551 -5.46316 TIMING: 46949500 CPU: 51814.2, 0.00884552/step Wall: 51814.2, 0.00884552/step, 7.49535 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46949500 1924.3214 10501.3469 6888.0705 84.3193 -67778.5574 -525.8747 0.0000 0.0000 21994.7445 -26911.6294 310.8188 -48906.3739 -26736.5033 312.6477 150.3302 159.0401 311431.9254 8.5522 8.5644 WRITING COORDINATES TO DCD FILE AT STEP 46950000 WRITING COORDINATES TO RESTART FILE AT STEP 46950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46950000 89.878 11.7561 -224.404 11.7561 -146.277 -132.562 -224.404 -132.562 -53.5441 GPRESSURE: 46950000 83.3289 8.51558 -171.235 -220.125 -108.847 -105.603 -378.488 -43.6776 -93.5126 PRESSAVG: 46950000 14.3844 -0.70951 12.649 -0.70951 -11.006 -88.2281 12.649 -88.2281 0.813716 GPRESSAVG: 46950000 13.9016 0.661973 13.6278 -1.87513 -10.2496 -88.4668 11.6557 -88.0562 -0.504253 TIMING: 46950000 CPU: 51818.8, 0.00908243/step Wall: 51818.8, 0.00908243/step, 7.69484 hours remaining, 3762.992188 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: 46950000 1811.5176 10365.5927 6960.1348 86.9330 -67890.4682 -522.2444 0.0000 0.0000 22089.6449 -27098.8897 312.1599 -49188.5346 -26925.1666 312.0169 -36.6478 -39.6769 311829.7639 1.3974 1.0493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46950000 PRESSURE: 46950500 656.671 -203.826 -4.12838 -203.826 863.519 222.551 -4.12838 222.551 -74.5233 GPRESSURE: 46950500 561.115 -245.236 48.4607 -205.954 882.21 221.379 326.553 175.511 16.1603 PRESSAVG: 46950500 45.6161 12.9904 -25.1393 12.9904 -12.7142 -5.62444 -25.1393 -5.62444 -13.1182 GPRESSAVG: 46950500 44.6512 11.8146 -24.4684 13.7075 -13.5992 -5.85458 -25.5672 -4.44093 -11.3767 TIMING: 46950500 CPU: 51823.2, 0.00886122/step Wall: 51823.2, 0.00886122/step, 7.50619 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46950500 1852.4030 10412.5476 6916.8773 79.4162 -68102.0624 -329.0138 0.0000 0.0000 21931.0009 -27238.8311 309.9180 -49169.8320 -27067.7214 310.4443 481.8891 486.4950 310196.1471 6.5946 6.5584 LDB: ============= START OF LOAD BALANCING ============== 51828.7 LDB: ============== END OF LOAD BALANCING =============== 51828.7 LDB: =============== DONE WITH MIGRATION ================ 51828.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51829 LDB: Largest compute 2530 load 0.038156 is 12.6% of average load 0.302508 LDB: Average compute 0.011386 is 3.8% of average load 0.302508 LDB: TIME 51829.1 LOAD: AVG 0.302508 MAX 0.324037 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51829.1 LOAD: AVG 0.302508 MAX 0.324037 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51829.1 LOAD: AVG 0.302508 MAX 0.32047 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51829.1 LDB: =============== DONE WITH MIGRATION ================ 51829.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46951000 -520.409 -107.86 -297.637 -107.86 -295.143 297.336 -297.637 297.336 163.518 GPRESSURE: 46951000 -349.461 -154.474 -172.811 -0.512092 -182.16 337.707 -291.462 309.745 -4.48672 PRESSAVG: 46951000 36.6985 18.4258 -36.7643 18.4258 1.85069 21.6236 -36.7643 21.6236 13.5485 GPRESSAVG: 46951000 36.3135 17.9523 -36.9122 18.6815 1.57064 20.3315 -37.4695 23.4576 13.5319 TIMING: 46951000 CPU: 51827.7, 0.00888115/step Wall: 51827.7, 0.00888115/step, 7.52184 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46951000 1905.5213 10334.5255 6881.4751 81.0264 -68025.9275 -500.6089 0.0000 0.0000 22001.6278 -27322.3604 310.9161 -49323.9882 -27151.8947 310.7100 -217.3449 -178.7024 310701.8454 17.3659 17.1387 PRESSURE: 46951500 -6.25314 12.1804 395.475 12.1804 -248.549 197.756 395.475 197.756 -568.36 GPRESSURE: 46951500 227.841 101.673 412.9 -77.9634 -371.088 103.475 249.011 217.612 -559.821 PRESSAVG: 46951500 4.79838 37.678 64.0301 37.678 -28.5017 -27.2578 64.0301 -27.2578 -9.9589 GPRESSAVG: 46951500 5.34324 36.5741 63.7391 38.2725 -28.8225 -26.2498 63.6937 -27.7038 -9.17477 TIMING: 46951500 CPU: 51832.1, 0.00888074/step Wall: 51832.1, 0.00888074/step, 7.52026 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46951500 1883.5366 10256.7818 6892.8119 84.1619 -67879.9835 -603.6505 0.0000 0.0000 22006.5395 -27359.8024 310.9855 -49366.3419 -27183.4257 309.8539 -274.3874 -234.3560 310623.6935 -11.2207 -10.8847 PRESSURE: 46952000 -201.458 177.672 370.262 177.672 596.344 -503.548 370.262 -503.548 -61.8054 GPRESSURE: 46952000 -212.082 151.02 298.7 326.394 516.48 -536.252 426.191 -289.856 28.0023 PRESSAVG: 46952000 54.5063 -0.644289 1.42874 -0.644289 -18.7629 25.7528 1.42874 25.7528 -9.23041 GPRESSAVG: 46952000 54.5267 -0.930203 -0.368101 1.03293 -19.9011 27.2031 1.57001 27.1872 -10.9093 TIMING: 46952000 CPU: 51836.5, 0.00882286/step Wall: 51836.5, 0.00882286/step, 7.47002 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46952000 1918.9630 10374.4362 6879.9189 92.3416 -67866.7883 -541.4192 0.0000 0.0000 22193.7818 -26948.7659 313.6315 -49142.5478 -26778.9085 310.9681 111.0266 110.8000 311680.5866 8.8377 7.9055 PRESSURE: 46952500 664.346 146.674 294.598 146.674 102.228 148.649 294.598 148.649 -33.1925 GPRESSURE: 46952500 607.831 5.7376 221.709 265.118 142.235 9.3627 182.521 303.474 49.2646 PRESSAVG: 46952500 -47.9254 26.4479 -42.6125 26.4479 42.4319 -1.5392 -42.6125 -1.5392 -13.1297 GPRESSAVG: 46952500 -47.1254 26.8712 -41.9445 26.7303 43.9087 -1.65858 -41.0085 -1.01938 -12.1269 TIMING: 46952500 CPU: 51840.9, 0.00883412/step Wall: 51840.9, 0.00883412/step, 7.47833 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46952500 1902.6218 10368.5776 6866.9086 86.7982 -67640.3681 -755.7967 0.0000 0.0000 21920.1240 -27251.1346 309.7643 -49171.2586 -27068.5270 310.7443 244.4607 266.4435 312973.6944 -6.2077 -5.1145 LDB: ============= START OF LOAD BALANCING ============== 51842.9 LDB: ============== END OF LOAD BALANCING =============== 51842.9 LDB: =============== DONE WITH MIGRATION ================ 51842.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51843.2 LDB: Largest compute 2530 load 0.039190 is 13.0% of average load 0.300563 LDB: Average compute 0.011363 is 3.8% of average load 0.300563 LDB: TIME 51843.2 LOAD: AVG 0.300563 MAX 0.330863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51843.2 LOAD: AVG 0.300563 MAX 0.330863 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51843.2 LOAD: AVG 0.300563 MAX 0.317673 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51843.2 LDB: =============== DONE WITH MIGRATION ================ 51843.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46953000 -371.046 456.213 -354.78 456.213 82.1622 -199.911 -354.78 -199.911 208.075 GPRESSURE: 46953000 -324.326 641.803 -372.444 439.056 189.78 -102.501 -239.907 -76.806 224.431 PRESSAVG: 46953000 -44.3451 67.6736 -57.2625 67.6736 -4.69995 -47.7191 -57.2625 -47.7191 -25.2073 GPRESSAVG: 46953000 -44.9594 68.199 -56.7758 65.7662 -6.05297 -46.3039 -57.2096 -47.9117 -26.7712 TIMING: 46953000 CPU: 51845.4, 0.0088638/step Wall: 51845.4, 0.0088638/step, 7.50222 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46953000 1850.6003 10369.4238 6923.6647 81.8346 -67987.0657 -556.5485 0.0000 0.0000 22048.8584 -27269.2323 311.5836 -49318.0907 -27090.7360 310.7028 -26.9362 29.9616 312773.4773 -24.7508 -25.9279 PRESSURE: 46953500 26.776 -54.4686 -201.221 -54.4686 712.293 -9.78163 -201.221 -9.78163 838.255 GPRESSURE: 46953500 134.245 -15.1991 -233.123 180.302 803.714 4.60294 -117.099 -45.5069 682.893 PRESSAVG: 46953500 -8.24489 46.0372 -3.69287 46.0372 -2.90042 -53.5484 -3.69287 -53.5484 -5.33985 GPRESSAVG: 46953500 -6.58865 46.7786 -3.75254 47.749 -3.34874 -52.1793 -4.04792 -53.7257 -5.28796 TIMING: 46953500 CPU: 51849.8, 0.00886113/step Wall: 51849.8, 0.00886113/step, 7.49873 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46953500 1842.0041 10373.2657 6837.4147 77.6823 -68147.5463 -256.3509 0.0000 0.0000 21942.9545 -27330.5760 310.0870 -49273.5305 -27157.8788 310.4317 525.7747 540.2842 311381.6676 -5.4951 -5.0751 PRESSURE: 46954000 -70.0799 542.516 -24.8814 542.516 -30.2254 127.29 -24.8814 127.29 441.741 GPRESSURE: 46954000 -57.3332 429.257 116.01 444.136 145.328 70.694 -71.7082 120.44 349.613 PRESSAVG: 46954000 73.0921 62.9822 -15.6568 62.9822 -43.1975 -15.6867 -15.6568 -15.6867 -3.01945 GPRESSAVG: 46954000 74.038 63.8957 -15.4099 58.5635 -42.8521 -17.1341 -14.9754 -16.7114 -1.63676 TIMING: 46954000 CPU: 51854.2, 0.00882428/step Wall: 51854.2, 0.00882428/step, 7.46632 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46954000 1863.9693 10400.2949 6892.5662 85.1125 -67919.2184 -523.8949 0.0000 0.0000 21892.9080 -27308.2624 309.3797 -49201.1704 -27137.9204 309.3112 113.8120 145.8691 311895.1287 8.9584 9.8497 LDB: ============= START OF LOAD BALANCING ============== 51857 LDB: ============== END OF LOAD BALANCING =============== 51857 LDB: =============== DONE WITH MIGRATION ================ 51857 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51857.4 LDB: Largest compute 108 load 0.039047 is 13.0% of average load 0.299713 LDB: Average compute 0.011316 is 3.8% of average load 0.299713 LDB: TIME 51857.4 LOAD: AVG 0.299713 MAX 0.325245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51857.4 LOAD: AVG 0.299713 MAX 0.325245 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51857.4 LOAD: AVG 0.299713 MAX 0.316119 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51857.4 LDB: =============== DONE WITH MIGRATION ================ 51857.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46954500 88.9029 -399.644 378.667 -399.644 -724.827 -125.999 378.667 -125.999 -258.478 GPRESSURE: 46954500 72.9971 -353.58 400.933 -252.296 -725.465 -90.1369 325.499 -297.825 -215.559 PRESSAVG: 46954500 6.87256 61.5939 -16.9251 61.5939 -66.6305 -22.227 -16.9251 -22.227 15.5785 GPRESSAVG: 46954500 5.7637 60.4105 -20.8066 62.8678 -66.9024 -22.8226 -18.5442 -20.5694 16.6027 TIMING: 46954500 CPU: 51858.6, 0.00888585/step Wall: 51858.6, 0.00888585/step, 7.51718 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46954500 1927.3151 10339.6894 6841.8920 93.7231 -68197.1694 -552.6342 0.0000 0.0000 22038.1239 -27509.0601 311.4319 -49547.1840 -27335.9407 309.7414 -298.1340 -289.3422 310983.9403 -14.7265 -14.8454 WRITING COORDINATES TO DCD FILE AT STEP 46955000 WRITING COORDINATES TO RESTART FILE AT STEP 46955000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46955000 426.626 283.346 288.148 283.346 216.105 65.5329 288.148 65.5329 116.507 GPRESSURE: 46955000 436.487 137.483 197.643 281.977 276.555 174.973 241.068 126.21 155.62 PRESSAVG: 46955000 52.5175 -7.40469 -44.003 -7.40469 -10.0139 -63.1664 -44.003 -63.1664 9.08171 GPRESSAVG: 46955000 52.2564 -8.07571 -42.5881 -7.06145 -10.2051 -63.588 -39.6737 -61.7094 10.1736 TIMING: 46955000 CPU: 51863.1, 0.00890082/step Wall: 51863.1, 0.00890082/step, 7.52861 hours remaining, 3762.992188 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: 46955000 1898.7618 10263.7875 6867.7001 84.8978 -67836.9371 -464.1564 0.0000 0.0000 21770.8130 -27415.1332 307.6544 -49185.9462 -27250.7190 310.1951 253.0796 289.5540 310119.2584 17.1951 17.4083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46955000 WRITING VELOCITIES TO RESTART FILE AT STEP 46955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46955500 -16.8811 -11.7667 52.5526 -11.7667 -225.559 -209.155 52.5526 -209.155 204.577 GPRESSURE: 46955500 32.8776 42.5375 162.962 -26.8864 -255.362 -234.423 -172.742 -239.253 268.638 PRESSAVG: 46955500 40.7742 -33.6779 -43.2864 -33.6779 -28.5132 -15.3168 -43.2864 -15.3168 21.8629 GPRESSAVG: 46955500 42.1433 -33.0135 -43.3685 -34.3518 -29.5747 -14.981 -42.6982 -16.4194 21.35 TIMING: 46955500 CPU: 51867.5, 0.00889663/step Wall: 51867.5, 0.00889663/step, 7.52383 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46955500 1857.7520 10265.0310 6859.1852 84.0273 -67836.7880 -673.6771 0.0000 0.0000 21848.3258 -27596.1438 308.7497 -49444.4697 -27429.7204 309.0007 -12.6211 15.3846 310259.6935 11.3746 11.3062 LDB: ============= START OF LOAD BALANCING ============== 51871.3 LDB: ============== END OF LOAD BALANCING =============== 51871.3 LDB: =============== DONE WITH MIGRATION ================ 51871.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51871.6 LDB: Largest compute 280 load 0.037454 is 12.5% of average load 0.300498 LDB: Average compute 0.011350 is 3.8% of average load 0.300498 LDB: TIME 51871.6 LOAD: AVG 0.300498 MAX 0.327142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51871.6 LOAD: AVG 0.300498 MAX 0.327142 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51871.6 LOAD: AVG 0.300498 MAX 0.318277 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51871.6 LDB: =============== DONE WITH MIGRATION ================ 51871.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46956000 414.844 60.1051 -75.5361 60.1051 -244.391 28.2334 -75.5361 28.2334 -90.4379 GPRESSURE: 46956000 521.835 108.741 -30.0167 91.9405 -368.707 34.8965 -265.184 38.2598 -39.8471 PRESSAVG: 46956000 19.5404 22.8413 0.338464 22.8413 -27.5499 -66.1331 0.338464 -66.1331 2.15144 GPRESSAVG: 46956000 18.9438 24.0788 0.581759 22.3199 -26.3503 -67.5988 -0.761497 -64.1522 0.560235 TIMING: 46956000 CPU: 51872, 0.00888468/step Wall: 51872, 0.00888467/step, 7.51249 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46956000 1838.3715 10236.1264 6800.1892 78.0637 -67680.0329 -731.1780 0.0000 0.0000 21649.4383 -27809.0217 305.9391 -49458.4601 -27634.6373 308.4393 26.6717 37.7604 310523.7106 -1.9527 -2.2821 PRESSURE: 46956500 -65.0604 145.479 -264.901 145.479 247.102 188.52 -264.901 188.52 -235.309 GPRESSURE: 46956500 56.5369 229.439 -288.818 139.025 152.272 188.844 -221.662 132.248 -182.251 PRESSAVG: 46956500 49.4287 -63.9717 -42.4736 -63.9717 -82.2294 -62.3219 -42.4736 -62.3219 -21.8541 GPRESSAVG: 46956500 48.4297 -63.5015 -41.9933 -63.5048 -81.6861 -62.4662 -42.0605 -63.5936 -20.5367 TIMING: 46956500 CPU: 51876.4, 0.00893842/step Wall: 51876.4, 0.00893842/step, 7.55669 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46956500 1856.1480 10223.6896 6815.5626 79.0894 -67821.8572 -618.3251 0.0000 0.0000 21897.2387 -27568.4541 309.4409 -49465.6927 -27390.6911 308.4579 -17.7556 8.8526 309966.8620 -18.2183 -17.9310 PRESSURE: 46957000 -543.726 224.877 -48.6975 224.877 -166.677 213.332 -48.6975 213.332 50.4648 GPRESSURE: 46957000 -413.976 142.161 -275.169 256.685 -215.184 297.213 -136.928 192.392 47.3856 PRESSAVG: 46957000 10.7538 -25.5246 -14.2378 -25.5246 -60.2727 -14.6396 -14.2378 -14.6396 30.919 GPRESSAVG: 46957000 10.973 -26.2386 -13.6792 -26.8422 -61.163 -15.8736 -14.7267 -13.7186 29.262 TIMING: 46957000 CPU: 51880.9, 0.00891884/step Wall: 51880.9, 0.00891884/step, 7.5389 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46957000 1882.6447 10190.5547 6821.5412 82.6780 -67922.4941 -477.3692 0.0000 0.0000 21782.5040 -27639.9408 307.8196 -49422.4447 -27453.2486 307.7950 -219.9796 -193.9246 310963.6693 -6.2000 -6.9760 LDB: ============= START OF LOAD BALANCING ============== 51885.5 LDB: ============== END OF LOAD BALANCING =============== 51885.5 LDB: =============== DONE WITH MIGRATION ================ 51885.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51885.9 LDB: Largest compute 122 load 0.039050 is 13.0% of average load 0.300519 LDB: Average compute 0.011322 is 3.8% of average load 0.300519 LDB: TIME 51885.9 LOAD: AVG 0.300519 MAX 0.324373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51885.9 LOAD: AVG 0.300519 MAX 0.324373 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51885.9 LOAD: AVG 0.300519 MAX 0.318491 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51885.9 LDB: =============== DONE WITH MIGRATION ================ 51885.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46957500 262.212 105.701 -301.007 105.701 265.472 -101.849 -301.007 -101.849 197.273 GPRESSURE: 46957500 509.87 46.5726 -271.254 48.1019 -16.3915 -139.242 -203.691 28.0899 228.154 PRESSAVG: 46957500 -37.1388 -25.1177 -19.1305 -25.1177 -7.9363 -36.8018 -19.1305 -36.8018 19.3728 GPRESSAVG: 46957500 -35.4607 -23.2194 -16.7444 -26.3163 -7.36404 -35.4882 -18.2735 -36.2862 20.8777 TIMING: 46957500 CPU: 51885.4, 0.00896085/step Wall: 51885.4, 0.00896085/step, 7.57316 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46957500 1842.0028 10304.8761 6842.3709 83.1266 -67433.8457 -761.1508 0.0000 0.0000 21642.8137 -27479.8063 305.8455 -49122.6201 -27311.9969 308.1743 241.6521 240.5442 310579.1521 -8.5674 -7.3157 PRESSURE: 46958000 -27.2164 -344.028 -228.651 -344.028 290.968 -261.988 -228.651 -261.988 145.928 GPRESSURE: 46958000 -34.6355 -369.599 -214.482 -259.54 384.165 -122.945 -132.588 -291.169 134.247 PRESSAVG: 46958000 8.81599 11.7457 -32.3757 11.7457 -12.9275 -8.30677 -32.3757 -8.30677 -22.9244 GPRESSAVG: 46958000 9.63949 12.145 -33.3322 12.2506 -10.7328 -8.14981 -29.4502 -9.31852 -22.3811 TIMING: 46958000 CPU: 51889.8, 0.00887097/step Wall: 51889.8, 0.00887098/step, 7.49597 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46958000 1853.3142 10299.2284 6843.9675 89.0327 -67639.4615 -586.2151 0.0000 0.0000 21753.0713 -27387.0625 307.4036 -49140.1339 -27222.1883 309.1396 136.5598 161.2586 311708.1085 -9.0120 -7.8248 PRESSURE: 46958500 68.3296 217.031 -206.388 217.031 498.05 80.0438 -206.388 80.0438 690.748 GPRESSURE: 46958500 234.973 250.072 -279.245 186.769 482.362 41.9192 -160.053 51.4236 546.49 PRESSAVG: 46958500 18.6707 3.93117 -62.4096 3.93117 7.57343 24.6584 -62.4096 24.6584 -9.60537 GPRESSAVG: 46958500 16.9127 5.42909 -60.9231 4.54068 7.31356 24.0156 -63.8119 26.3233 -9.95323 TIMING: 46958500 CPU: 51894.2, 0.0088381/step Wall: 51894.2, 0.0088381/step, 7.46696 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46958500 1850.9762 10337.4170 6861.2474 78.1939 -68058.5892 -369.7260 0.0000 0.0000 21958.3602 -27342.1206 310.3047 -49300.4808 -27169.5270 309.3494 419.0425 421.2749 311129.3726 5.5463 4.7577 LDB: ============= START OF LOAD BALANCING ============== 51899.7 LDB: ============== END OF LOAD BALANCING =============== 51899.7 LDB: =============== DONE WITH MIGRATION ================ 51899.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51900.1 LDB: Largest compute 122 load 0.039867 is 13.3% of average load 0.300132 LDB: Average compute 0.011345 is 3.8% of average load 0.300132 LDB: TIME 51900.1 LOAD: AVG 0.300132 MAX 0.327022 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51900.1 LOAD: AVG 0.300132 MAX 0.327022 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51900.1 LOAD: AVG 0.300132 MAX 0.31805 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51900.1 LDB: =============== DONE WITH MIGRATION ================ 51900.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46959000 -276.074 -31.4545 153.992 -31.4545 -50.1067 -137.828 153.992 -137.828 -171.085 GPRESSURE: 46959000 -169.198 -100.628 161.344 -59.5538 -132.459 -297.144 241.361 32.0594 -125.693 PRESSAVG: 46959000 -3.03556 -20.5142 -20.0049 -20.5142 -22.7171 -38.8797 -20.0049 -38.8797 17.845 GPRESSAVG: 46959000 -2.31933 -20.6409 -19.7869 -22.1265 -22.623 -39.5774 -19.9044 -37.4716 17.1852 TIMING: 46959000 CPU: 51898.7, 0.00886959/step Wall: 51898.7, 0.00886958/step, 7.49233 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46959000 1872.6361 10362.7303 6888.9619 85.3313 -67696.2574 -618.7157 0.0000 0.0000 21852.2469 -27253.0666 308.8051 -49105.3135 -27086.1525 309.6951 -165.7552 -142.4497 312797.8633 -2.6359 -2.5857 PRESSURE: 46959500 -489.051 -309.168 363.072 -309.168 -407.434 -23.6337 363.072 -23.6337 -160.159 GPRESSURE: 46959500 -231.68 -328.596 303.112 -255.798 -539.181 50.8422 225.421 -165.471 -206.466 PRESSAVG: 46959500 22.1749 32.5991 -61.5755 32.5991 -38.95 -52.616 -61.5755 -52.616 -21.0194 GPRESSAVG: 46959500 21.8581 30.8509 -60.1112 33.6665 -38.7729 -52.5091 -64.858 -50.0018 -22.3829 TIMING: 46959500 CPU: 51903.1, 0.00885552/step Wall: 51903.1, 0.00885552/step, 7.47922 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46959500 1895.4057 10338.0941 6894.3260 80.5704 -68100.1707 -411.9895 0.0000 0.0000 21893.4577 -27410.3062 309.3875 -49303.7640 -27229.5613 309.8947 -352.2146 -325.7760 311976.1382 -12.5981 -13.0992 WRITING COORDINATES TO DCD FILE AT STEP 46960000 WRITING COORDINATES TO RESTART FILE AT STEP 46960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46960000 310.534 -523.518 112.166 -523.518 371.247 117.913 112.166 117.913 -127.416 GPRESSURE: 46960000 279.599 -281.326 154.383 -564.357 381.567 -1.45117 156 69.0962 -69.9373 PRESSAVG: 46960000 44.944 -0.397366 -16.8043 -0.397366 5.69291 -15.6845 -16.8043 -15.6845 -2.01176 GPRESSAVG: 46960000 43.4237 1.22834 -17.8361 -1.82999 7.63125 -13.8808 -17.5468 -15.7557 -1.08962 TIMING: 46960000 CPU: 51907.6, 0.00893789/step Wall: 51907.6, 0.00893789/step, 7.54755 hours remaining, 3762.992188 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: 46960000 1840.0556 10480.3911 6859.8784 65.4531 -67706.2428 -783.6011 0.0000 0.0000 21802.1906 -27441.8751 308.0978 -49244.0656 -27269.4531 309.5144 184.7887 197.0762 309678.9459 16.2084 16.6551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46960000 PRESSURE: 46960500 -137.584 -197.204 -251.414 -197.204 294.74 -7.3754 -251.414 -7.3754 -685.255 GPRESSURE: 46960500 -143.207 -163.249 -140.91 -259.853 300.438 -61.1879 -82.2944 -184.721 -586.028 PRESSAVG: 46960500 32.7208 9.7176 41.9966 9.7176 5.60732 20.8586 41.9966 20.8586 -19.0587 GPRESSAVG: 46960500 32.9026 9.59589 41.8226 7.99239 4.7628 20.7708 43.7366 23.8982 -20.3356 TIMING: 46960500 CPU: 51912, 0.00893014/step Wall: 51912, 0.00893014/step, 7.53977 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46960500 1878.8073 10422.5919 6844.1536 88.4786 -68000.3812 -498.3868 0.0000 0.0000 21824.0697 -27440.6668 308.4069 -49264.7365 -27264.4754 309.4155 -176.0329 -142.9322 311275.7534 6.4232 5.7766 LDB: ============= START OF LOAD BALANCING ============== 51914 LDB: ============== END OF LOAD BALANCING =============== 51914 LDB: =============== DONE WITH MIGRATION ================ 51914 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51914.3 LDB: Largest compute 122 load 0.037733 is 12.6% of average load 0.300567 LDB: Average compute 0.011344 is 3.8% of average load 0.300567 LDB: TIME 51914.3 LOAD: AVG 0.300567 MAX 0.332707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51914.3 LOAD: AVG 0.300567 MAX 0.332707 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51914.3 LOAD: AVG 0.300567 MAX 0.318554 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51914.4 LDB: =============== DONE WITH MIGRATION ================ 51914.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46961000 181.279 -185.913 -18.0981 -185.913 370.821 245.459 -18.0981 245.459 367.629 GPRESSURE: 46961000 157.19 -187.232 118.254 -289.66 440.238 6.28991 173.208 33.7509 388.845 PRESSAVG: 46961000 49.2815 8.24919 32.837 8.24919 -54.8655 26.5325 32.837 26.5325 -5.64981 GPRESSAVG: 46961000 50.1596 8.56572 31.3392 9.73492 -56.3702 25.9198 30.4828 25.9514 -7.24723 TIMING: 46961000 CPU: 51916.5, 0.0089159/step Wall: 51916.5, 0.0089159/step, 7.5265 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46961000 1881.4124 10293.7298 6822.9091 85.7399 -67801.4886 -546.5009 0.0000 0.0000 21903.7286 -27360.4697 309.5326 -49264.1983 -27187.7853 309.6287 306.5763 328.7576 311085.6477 -3.7446 -4.4860 PRESSURE: 46961500 278.058 -398.182 -175.669 -398.182 298.654 -19.6226 -175.669 -19.6226 470.778 GPRESSURE: 46961500 420.474 -108.214 -205.137 -269.882 226.442 -35.6688 -73.0222 193.043 457.994 PRESSAVG: 46961500 17.492 18.5024 -24.0311 18.5024 -69.644 54.9151 -24.0311 54.9151 25.9573 GPRESSAVG: 46961500 18.3208 17.7271 -25.5882 21.29 -69.879 55.5925 -25.6311 55.4945 26.1501 TIMING: 46961500 CPU: 51920.9, 0.00886964/step Wall: 51920.9, 0.00886964/step, 7.48622 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46961500 1922.4688 10395.3344 6854.3738 81.1636 -67894.6399 -570.3751 0.0000 0.0000 21910.0776 -27301.5968 309.6224 -49211.6744 -27127.8900 310.4658 349.1631 368.3036 309717.5078 -8.7316 -8.4694 PRESSURE: 46962000 44.9268 184.011 -122.415 184.011 213.56 -58.9403 -122.415 -58.9403 689.853 GPRESSURE: 46962000 171.502 -60.724 -153.74 414.373 214.759 5.50012 -307.163 -154.403 645.607 PRESSAVG: 46962000 36.5059 -1.29245 -52.4054 -1.29245 -13.4799 32.2092 -52.4054 32.2092 9.96004 GPRESSAVG: 46962000 38.385 -1.40253 -53.6004 -3.3153 -13.557 30.7732 -55.4388 31.8841 10.657 TIMING: 46962000 CPU: 51925.4, 0.00889183/step Wall: 51925.4, 0.00889183/step, 7.50372 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46962000 1900.7182 10328.9373 6886.4394 85.7316 -68148.6530 -395.3246 0.0000 0.0000 22035.5588 -27306.5922 311.3956 -49342.1510 -27132.8015 310.4745 316.1132 343.9559 309709.7458 10.9953 11.8283 LDB: ============= START OF LOAD BALANCING ============== 51928.2 LDB: ============== END OF LOAD BALANCING =============== 51928.2 LDB: =============== DONE WITH MIGRATION ================ 51928.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51928.6 LDB: Largest compute 2530 load 0.041456 is 13.8% of average load 0.301380 LDB: Average compute 0.011407 is 3.8% of average load 0.301380 LDB: TIME 51928.6 LOAD: AVG 0.30138 MAX 0.322639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51928.6 LOAD: AVG 0.30138 MAX 0.322639 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51928.6 LOAD: AVG 0.30138 MAX 0.319085 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51928.6 LDB: =============== DONE WITH MIGRATION ================ 51928.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46962500 277.892 -10.2985 -445.995 -10.2985 3.27494 286.517 -445.995 286.517 105.106 GPRESSURE: 46962500 285.955 -71.3653 -533.564 205.202 -17.4587 275.522 -335.012 220.107 113.389 PRESSAVG: 46962500 19.1827 -2.19005 -52.097 -2.19005 -18.0829 -20.7894 -52.097 -20.7894 6.84602 GPRESSAVG: 46962500 17.0112 -2.18086 -50.4596 -2.55813 -17.2395 -18.1423 -51.8192 -20.9428 6.56566 TIMING: 46962500 CPU: 51929.8, 0.00888631/step Wall: 51929.8, 0.00888631/step, 7.49782 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46962500 1847.1805 10310.8368 6881.6235 96.7352 -67949.5605 -609.2458 0.0000 0.0000 21903.2869 -27519.1433 309.5264 -49422.4302 -27345.2580 309.2366 128.7576 127.2952 309642.3358 2.6486 2.1124 PRESSURE: 46963000 603.307 -210.844 0.789494 -210.844 266.926 55.4273 0.789494 55.4273 -140.869 GPRESSURE: 46963000 511.512 -91.9854 -12.0865 -158.595 284.764 50.616 176.66 213.475 -36.0267 PRESSAVG: 46963000 -0.743826 23.6448 -39.139 23.6448 3.4796 18.4725 -39.139 18.4725 -8.10545 GPRESSAVG: 46963000 -0.68421 23.8178 -39.4231 21.872 2.50687 17.7071 -38.7055 17.9882 -8.90572 TIMING: 46963000 CPU: 51934.3, 0.00889297/step Wall: 51934.3, 0.00889297/step, 7.50221 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46963000 1848.2191 10431.3596 6886.8146 81.7910 -67973.5456 -738.5463 0.0000 0.0000 21919.5362 -27544.3714 309.7560 -49463.9076 -27365.2644 308.8672 243.1212 253.4165 309870.6076 -1.7899 -2.3610 PRESSURE: 46963500 -260.872 23.3506 -246.649 23.3506 -257.694 -2.61473 -246.649 -2.61473 -416.034 GPRESSURE: 46963500 -266.532 7.83643 -360.416 -34.0784 -205.292 12.1158 -170.795 266.695 -322.549 PRESSAVG: 46963500 89.4264 -20.3321 -4.61499 -20.3321 -43.6999 -30.7475 -4.61499 -30.7475 1.97318 GPRESSAVG: 46963500 89.2804 -21.6454 -3.75986 -18.603 -43.9767 -32.0893 -7.78487 -28.8882 3.20492 TIMING: 46963500 CPU: 51938.7, 0.00888295/step Wall: 51938.7, 0.00888295/step, 7.49252 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46963500 1860.6134 10394.6792 6840.6297 91.5370 -67719.7694 -636.5125 0.0000 0.0000 22093.4358 -27075.3869 312.2135 -49168.8227 -26894.9948 310.7334 -311.5335 -264.7909 311463.7278 15.8999 16.1695 LDB: ============= START OF LOAD BALANCING ============== 51942.4 LDB: ============== END OF LOAD BALANCING =============== 51942.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51942.4 LDB: ============= START OF LOAD BALANCING ============== 51942.8 LDB: Largest compute 2530 load 0.037696 is 12.5% of average load 0.300902 LDB: Average compute 0.011344 is 3.8% of average load 0.300902 LDB: TIME 51942.8 LOAD: AVG 0.300902 MAX 0.32193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51942.8 LOAD: AVG 0.300902 MAX 0.32193 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51942.8 LOAD: AVG 0.300902 MAX 0.318863 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51942.8 LDB: =============== DONE WITH MIGRATION ================ 51942.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 46964000 -322.368 -72.7242 191.295 -72.7242 -430.976 4.87426 191.295 4.87426 1096.31 GPRESSURE: 46964000 -277.809 8.91457 292.692 -74.5298 -419.119 11.4492 124.02 -271.556 1049.61 PRESSAVG: 46964000 109.501 -6.56117 -7.63477 -6.56117 -61.623 -62.9356 -7.63477 -62.9356 11.8584 GPRESSAVG: 46964000 111.436 -6.62748 -7.81201 -5.68287 -61.4129 -61.866 -8.31855 -65.1789 12.9446 TIMING: 46964000 CPU: 51943.1, 0.00888046/step Wall: 51943.1, 0.00888046/step, 7.48919 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46964000 1867.4514 10303.9299 6850.2964 90.4961 -67612.4275 -695.8235 0.0000 0.0000 22071.9063 -27124.1707 311.9093 -49196.0771 -26954.9334 311.2612 114.3225 117.5595 312323.3581 19.9122 20.9892 PRESSURE: 46964500 731.714 -128.946 -125.487 -128.946 540.689 235.12 -125.487 235.12 706.97 GPRESSURE: 46964500 606.217 -261.73 -189.729 -223.901 742.045 247.906 -145.571 100.443 729.481 PRESSAVG: 46964500 34.114 24.3666 19.3814 24.3666 -17.2544 24.4988 19.3814 24.4988 -8.26189 GPRESSAVG: 46964500 32.6569 23.0171 20.4148 23.3651 -16.9899 24.6189 19.676 21.8679 -9.3401 TIMING: 46964500 CPU: 51947.5, 0.00879052/step Wall: 51947.5, 0.00879052/step, 7.41212 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46964500 1832.7114 10452.5129 6878.7594 79.2981 -67950.9020 -419.5053 0.0000 0.0000 21897.5499 -27229.5755 309.4453 -49127.1254 -27058.9006 309.9938 659.7912 692.5810 311196.8328 2.8659 2.1090 WRITING COORDINATES TO DCD FILE AT STEP 46965000 WRITING COORDINATES TO RESTART FILE AT STEP 46965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46965000 212.479 161.312 -118.667 161.312 -186.762 296.606 -118.667 296.606 42.3849 GPRESSURE: 46965000 185.151 70.139 -153.279 -74.9432 -82.1209 516.961 16.017 -0.123651 55.7536 PRESSAVG: 46965000 11.5106 -4.87331 39.6697 -4.87331 -11.5272 -3.39497 39.6697 -3.39497 -18.8126 GPRESSAVG: 46965000 10.4059 -3.77356 39.3871 -5.41844 -11.0513 -3.06919 39.9656 -4.88663 -19.5736 TIMING: 46965000 CPU: 51952, 0.00882005/step Wall: 51952, 0.00882005/step, 7.43579 hours remaining, 3762.992188 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: 46965000 1866.9582 10421.4335 6866.2227 80.9027 -67784.3475 -623.3076 0.0000 0.0000 21979.6690 -27192.4692 310.6058 -49172.1382 -27025.6512 310.2005 22.7005 52.9280 310019.6495 -6.2764 -6.7397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46965000 LDB: ============= START OF LOAD BALANCING ============== 51956.5 LDB: ============== END OF LOAD BALANCING =============== 51956.5 LDB: =============== DONE WITH MIGRATION ================ 51956.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51956.9 LDB: Largest compute 2510 load 0.036549 is 12.1% of average load 0.301982 LDB: Average compute 0.011402 is 3.8% of average load 0.301982 LDB: TIME 51956.9 LOAD: AVG 0.301982 MAX 0.32134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51956.9 LOAD: AVG 0.301982 MAX 0.32134 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51956.9 LOAD: AVG 0.301982 MAX 0.320024 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51956.9 LDB: =============== DONE WITH MIGRATION ================ 51956.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46965500 -717.371 84.8663 -168.979 84.8663 46.1529 -406.566 -168.979 -406.566 -427.973 GPRESSURE: 46965500 -391.307 113.014 -44.5433 325.256 10.9509 -329.898 -100.714 -238.415 -578.738 PRESSAVG: 46965500 -34.3917 -36.7597 50.4217 -36.7597 27.0542 -69.0365 50.4217 -69.0365 -11.4504 GPRESSAVG: 46965500 -34.1229 -34.6933 51.5286 -36.5463 27.488 -66.7591 48.8688 -66.6181 -12.5071 TIMING: 46965500 CPU: 51956.4, 0.00887583/step Wall: 51956.4, 0.00887583/step, 7.48158 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46965500 1902.7712 10388.0610 6895.3513 75.5466 -67679.2258 -651.6725 0.0000 0.0000 22145.8918 -26923.2764 312.9548 -49069.1681 -26748.0992 311.3820 -366.3971 -319.6981 310707.7030 -6.2626 -6.3807 PRESSURE: 46966000 299.108 -92.5083 414.918 -92.5083 367.262 -586.035 414.918 -586.035 240.624 GPRESSURE: 46966000 324.454 -236.979 466.739 -27.9402 385.692 -745.4 100.381 -536.4 225.537 PRESSAVG: 46966000 -15.4964 33.6451 65.5882 33.6451 30.634 2.48337 65.5882 2.48337 -2.99005 GPRESSAVG: 46966000 -15.7123 33.2393 66.9639 34.0179 29.9412 0.56746 63.5277 0.134513 -2.50171 TIMING: 46966000 CPU: 51960.8, 0.00891124/step Wall: 51960.8, 0.00891124/step, 7.51019 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46966000 1869.8580 10395.1388 6900.2490 81.4463 -67644.2263 -678.8253 0.0000 0.0000 22091.7692 -26984.5903 312.1899 -49076.3595 -26813.7760 312.4102 302.3310 311.8942 310599.2968 4.0492 3.9090 PRESSURE: 46966500 -517.315 -77.7784 -214.395 -77.7784 298.677 -264.512 -214.395 -264.512 -317.917 GPRESSURE: 46966500 -410.075 32.5079 -81.9392 -73.7209 228.511 -87.2468 -299.582 -451.295 -372.531 PRESSAVG: 46966500 -27.7957 17.9949 15.6651 17.9949 6.13809 -30.6259 15.6651 -30.6259 20.9945 GPRESSAVG: 46966500 -25.7545 19.2154 16.4535 17.9502 5.02561 -31.0402 16.4797 -29.769 21.3356 TIMING: 46966500 CPU: 51965.3, 0.00891349/step Wall: 51965.3, 0.00891349/step, 7.51085 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46966500 1822.8072 10427.5789 6904.5017 84.1154 -67768.9381 -526.1629 0.0000 0.0000 22110.5184 -26945.5793 312.4549 -49056.0977 -26770.5975 311.3877 -178.8517 -184.6984 312286.0474 -0.2210 0.2022 LDB: ============= START OF LOAD BALANCING ============== 51970.8 LDB: ============== END OF LOAD BALANCING =============== 51970.8 LDB: =============== DONE WITH MIGRATION ================ 51970.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51971.2 LDB: Largest compute 108 load 0.037923 is 12.6% of average load 0.299987 LDB: Average compute 0.011311 is 3.8% of average load 0.299987 LDB: TIME 51971.2 LOAD: AVG 0.299987 MAX 0.32638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51971.2 LOAD: AVG 0.299987 MAX 0.32638 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51971.2 LOAD: AVG 0.299987 MAX 0.317613 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51971.2 LDB: =============== DONE WITH MIGRATION ================ 51971.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46967000 1032.52 -119.084 323.824 -119.084 813.002 105.392 323.824 105.392 -79.8811 GPRESSURE: 46967000 1069.69 -152.406 412.529 -256.456 717.226 17.4776 284.863 172.145 81.878 PRESSAVG: 46967000 -33.936 -18.4806 -26.6442 -18.4806 20.7518 -32.5774 -26.6442 -32.5774 7.68454 GPRESSAVG: 46967000 -33.2725 -18.3263 -28.4725 -16.7076 20.8276 -33.259 -25.7147 -32.924 8.52677 TIMING: 46967000 CPU: 51969.8, 0.00892048/step Wall: 51969.8, 0.00892048/step, 7.51551 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46967000 1894.3229 10368.2769 6876.7280 82.7311 -67968.8361 -144.3764 0.0000 0.0000 22254.3620 -26636.7915 314.4876 -48891.1535 -26462.0804 312.8373 588.5457 622.9323 311229.6426 -1.8332 -1.3061 PRESSURE: 46967500 -280.535 -122.994 -392.893 -122.994 19.3026 214.245 -392.893 214.245 -289.998 GPRESSURE: 46967500 -88.8882 5.84987 -207.505 -18.7909 -87.5232 122.25 -511.237 6.20135 -294.361 PRESSAVG: 46967500 -29.4568 -3.72009 -19.299 -3.72009 51.5533 -22.5125 -19.299 -22.5125 -24.3956 GPRESSAVG: 46967500 -29.6474 -2.56566 -19.1461 -2.97481 49.3959 -24.1129 -19.6682 -23.5681 -25.115 TIMING: 46967500 CPU: 51974.2, 0.00881958/step Wall: 51974.2, 0.00881958/step, 7.42927 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46967500 1877.9938 10409.2754 6905.7413 90.7913 -67575.1494 -666.3081 0.0000 0.0000 22111.5019 -26846.1539 312.4688 -48957.6558 -26672.0232 313.2547 -183.7433 -156.9241 311687.1628 -0.7664 -1.7888 PRESSURE: 46968000 -686.909 104.792 -26.0042 104.792 -257.036 -446.431 -26.0042 -446.431 -555.914 GPRESSURE: 46968000 -670.001 169.419 -180.137 123.397 -244.579 -504.022 98.2162 -221.766 -499.668 PRESSAVG: 46968000 7.59462 39.8983 2.22492 39.8983 5.10743 -10.1312 2.22492 -10.1312 24.6641 GPRESSAVG: 46968000 8.23379 39.5933 0.887409 41.1152 4.72604 -9.46247 4.77439 -10.0148 22.3645 TIMING: 46968000 CPU: 51978.6, 0.00888313/step Wall: 51978.6, 0.00888313/step, 7.48157 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46968000 1882.3593 10413.1511 6873.8546 83.5041 -67482.5611 -787.0549 0.0000 0.0000 21858.7357 -27158.0112 308.8968 -49016.7469 -26989.9831 311.1213 -499.9532 -471.4159 312029.3998 12.4554 11.7748 PRESSURE: 46968500 309.441 -100.455 194.125 -100.455 268.504 92.4672 194.125 92.4672 -195.234 GPRESSURE: 46968500 247.899 -152.628 40.4681 6.84682 294.537 86.7307 111.066 -51.5037 -133.738 PRESSAVG: 46968500 -53.3233 -1.88322 42.4022 -1.88322 59.8476 17.3413 42.4022 17.3413 7.35887 GPRESSAVG: 46968500 -55.1677 -2.04221 44.4287 0.949198 60.6008 17.9266 41.5361 16.9892 7.76712 TIMING: 46968500 CPU: 51983, 0.00884832/step Wall: 51983, 0.00884832/step, 7.45102 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46968500 1898.0900 10233.8840 6902.9152 86.5019 -67674.6277 -675.8100 0.0000 0.0000 22013.9982 -27215.0484 311.0909 -49229.0466 -27049.8277 310.6095 127.5706 136.2328 311008.1631 4.6277 4.4001 LDB: ============= START OF LOAD BALANCING ============== 51985 LDB: ============== END OF LOAD BALANCING =============== 51985 LDB: =============== DONE WITH MIGRATION ================ 51985 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51985.3 LDB: Largest compute 280 load 0.038195 is 12.7% of average load 0.301695 LDB: Average compute 0.011367 is 3.8% of average load 0.301695 LDB: TIME 51985.3 LOAD: AVG 0.301695 MAX 0.324546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51985.3 LOAD: AVG 0.301695 MAX 0.324546 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51985.3 LOAD: AVG 0.301695 MAX 0.3182 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51985.3 LDB: =============== DONE WITH MIGRATION ================ 51985.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46969000 375.138 -290.924 -162.4 -290.924 260.315 -77.9709 -162.4 -77.9709 590.934 GPRESSURE: 46969000 398.308 5.02524 -156.986 -37.0684 365.39 23.5997 -198.485 -99.6697 562.499 PRESSAVG: 46969000 -58.7097 20.2125 71.901 20.2125 40.235 -46.8399 71.901 -46.8399 6.71483 GPRESSAVG: 46969000 -59.9862 21.5629 69.413 19.0759 41.234 -47.3368 72.1735 -46.6541 6.27573 TIMING: 46969000 CPU: 51987.5, 0.00890392/step Wall: 51987.5, 0.00890392/step, 7.4966 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46969000 1852.9419 10237.4838 6851.9359 99.2832 -68154.9688 -304.0165 0.0000 0.0000 21970.7247 -27446.6160 310.4794 -49417.3406 -27269.3875 309.6977 408.7956 442.0656 311216.3847 -3.9199 -4.1588 PRESSURE: 46969500 400.419 6.53343 -29.8099 6.53343 -245.683 -275.709 -29.8099 -275.709 653.812 GPRESSURE: 46969500 343.999 42.5216 -7.82905 23.6893 -101.517 -254.131 -39.6193 -305.565 582.455 PRESSAVG: 46969500 -23.7867 -1.07526 23.6015 -1.07526 48.9996 -57.0653 23.6015 -57.0653 -11.267 GPRESSAVG: 46969500 -24.1288 -2.21798 25.0276 0.205752 51.2839 -58.7349 23.4452 -55.4689 -10.0003 TIMING: 46969500 CPU: 51991.9, 0.00890617/step Wall: 51991.9, 0.00890617/step, 7.49726 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46969500 1923.6514 10305.1846 6849.6535 86.0460 -67842.7551 -420.5074 0.0000 0.0000 21851.5531 -27247.1739 308.7953 -49098.7270 -27072.3754 309.7067 269.5160 274.9792 312271.4211 4.6486 5.7183 WRITING COORDINATES TO DCD FILE AT STEP 46970000 WRITING COORDINATES TO RESTART FILE AT STEP 46970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46970000 -286.011 90.8758 148.887 90.8758 -220.032 209.218 148.887 209.218 -610.768 GPRESSURE: 46970000 -315.227 218.455 96.2925 -195.766 -266.537 144.715 103.118 96.4886 -569.364 PRESSAVG: 46970000 -43.845 -17.4958 -38.1709 -17.4958 83.1309 33.2801 -38.1709 33.2801 -23.2959 GPRESSAVG: 46970000 -42.6091 -16.2528 -37.3282 -20.3661 84.939 33.3766 -38.2988 35.2147 -25.7104 TIMING: 46970000 CPU: 51996.4, 0.00892037/step Wall: 51996.4, 0.00892036/step, 7.50797 hours remaining, 3762.992188 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: 46970000 1883.1943 10418.5632 6823.2171 92.3934 -67842.0984 -484.0267 0.0000 0.0000 21860.6905 -27248.0665 308.9245 -49108.7571 -27075.1896 311.0167 -372.2703 -383.7095 313531.5483 5.3300 5.5398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46970000 WRITING VELOCITIES TO RESTART FILE AT STEP 46970000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 51999.2 LDB: ============== END OF LOAD BALANCING =============== 51999.2 LDB: =============== DONE WITH MIGRATION ================ 51999.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 51999.6 LDB: Largest compute 2510 load 0.035424 is 11.8% of average load 0.299927 LDB: Average compute 0.011320 is 3.8% of average load 0.299927 LDB: TIME 51999.6 LOAD: AVG 0.299927 MAX 0.32805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 51999.6 LOAD: AVG 0.299927 MAX 0.32805 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 51999.6 LOAD: AVG 0.299927 MAX 0.317099 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 51999.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 51999.6 PRESSURE: 46970500 -426.568 253.907 -326.172 253.907 -470.363 9.59269 -326.172 9.59269 -222.036 GPRESSURE: 46970500 -297.784 285.781 -387.779 225.676 -514.935 5.66306 -309.231 0.0967774 -271.741 PRESSAVG: 46970500 -12.2764 15.8236 17.4108 15.8236 96.0826 -11.3281 17.4108 -11.3281 -28.1558 GPRESSAVG: 46970500 -9.98891 15.1142 17.323 14.0865 95.9642 -10.5927 16.6914 -11.3288 -26.7938 TIMING: 46970500 CPU: 52000.9, 0.00892765/step Wall: 52000.9, 0.00892765/step, 7.51287 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46970500 1836.0493 10320.5247 6866.8016 92.6364 -67679.4896 -664.1096 0.0000 0.0000 22165.6489 -27061.9384 313.2340 -49227.5873 -26877.0751 310.8678 -372.9888 -361.4866 311733.1635 18.5502 19.7272 PRESSURE: 46971000 -393.494 28.7176 -132.281 28.7176 77.8479 -87.7863 -132.281 -87.7863 103.643 GPRESSURE: 46971000 -383.597 25.2294 -57.207 -92.4269 175.073 -41.2868 -77.9191 -236.227 30.9361 PRESSAVG: 46971000 -15.078 -16.2625 22.4568 -16.2625 -22.1262 -17.138 22.4568 -17.138 -5.53426 GPRESSAVG: 46971000 -15.3113 -15.234 20.2772 -13.7005 -20.877 -16.5487 23.7119 -17.2576 -5.16332 TIMING: 46971000 CPU: 52005.3, 0.00884552/step Wall: 52005.3, 0.00884551/step, 7.44252 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46971000 1859.6562 10369.7489 6854.7977 96.4820 -67742.7444 -419.0857 0.0000 0.0000 21981.4437 -26999.7017 310.6309 -48981.1453 -26820.8051 310.6787 -70.6677 -59.1959 312221.0528 -14.2462 -13.7839 PRESSURE: 46971500 -36.1405 354.065 -125.716 354.065 -270.959 8.77073 -125.716 8.77073 -5.74984 GPRESSURE: 46971500 -116.752 346.957 -125.573 530.795 -147.464 -13.0232 -112.001 1.09035 -6.14682 PRESSAVG: 46971500 12.8598 -6.46175 -20.617 -6.46175 21.2738 -15.6393 -20.617 -15.6393 32.9546 GPRESSAVG: 46971500 11.867 -4.10782 -21.4024 -6.96885 19.8215 -16.2853 -23.693 -14.8844 34.3569 TIMING: 46971500 CPU: 52009.7, 0.0088875/step Wall: 52009.7, 0.0088875/step, 7.47661 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46971500 1856.9004 10320.3975 6836.8206 87.2609 -67922.3028 -431.9960 0.0000 0.0000 22095.0260 -27157.8935 312.2360 -49252.9195 -26994.1603 311.3477 -104.2831 -90.1207 311837.2030 22.3627 22.0151 LDB: ============= START OF LOAD BALANCING ============== 52013.5 LDB: ============== END OF LOAD BALANCING =============== 52013.5 LDB: =============== DONE WITH MIGRATION ================ 52013.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52013.9 LDB: Largest compute 77 load 0.036538 is 12.2% of average load 0.300059 LDB: Average compute 0.011289 is 3.8% of average load 0.300059 LDB: TIME 52013.9 LOAD: AVG 0.300059 MAX 0.326423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52013.9 LOAD: AVG 0.300059 MAX 0.326423 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52013.9 LOAD: AVG 0.300059 MAX 0.317516 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52013.9 LDB: =============== DONE WITH MIGRATION ================ 52013.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46972000 10.3938 -30.4638 -150.921 -30.4638 78.3211 -22.1384 -150.921 -22.1384 -382.255 GPRESSURE: 46972000 86.7193 -114.86 -159.575 -15.1116 60.5648 -82.173 -181.767 148.756 -395.342 PRESSAVG: 46972000 -24.5137 4.98152 -35.1084 4.98152 48.7169 -6.40922 -35.1084 -6.40922 14.3766 GPRESSAVG: 46972000 -26.5666 5.2904 -34.7868 5.69133 49.4445 -7.74426 -33.3309 -5.55406 15.9753 TIMING: 46972000 CPU: 52014.3, 0.00903528/step Wall: 52014.3, 0.00903528/step, 7.59968 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46972000 1907.1132 10271.6627 6909.3656 79.4809 -67863.5905 -578.9088 0.0000 0.0000 21870.6110 -27404.2657 309.0646 -49274.8768 -27232.6804 310.7063 -97.8468 -82.6858 312815.5290 12.8599 12.9511 PRESSURE: 46972500 -275.886 5.34955 -148.736 5.34955 146.765 121.667 -148.736 121.667 -398.844 GPRESSURE: 46972500 -107.366 -80.7917 -106.894 124.656 78.0947 120.135 -103.661 8.20177 -388.106 PRESSAVG: 46972500 -17.4449 37.2678 -36.6161 37.2678 17.006 -13.2815 -36.6161 -13.2815 11.591 GPRESSAVG: 46972500 -15.888 38.7119 -38.245 36.3655 16.8509 -13.5463 -36.7447 -16.1602 9.83466 TIMING: 46972500 CPU: 52018.7, 0.00888569/step Wall: 52018.7, 0.00888569/step, 7.47262 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46972500 1841.0728 10397.9507 6843.3863 88.1105 -67974.7661 -577.9321 0.0000 0.0000 22035.5260 -27346.6520 311.3951 -49382.1780 -27183.1336 310.2635 -175.9883 -139.1256 309797.0299 3.7174 3.5992 PRESSURE: 46973000 -171.195 293.243 8.90303 293.243 -622.055 171.583 8.90303 171.583 -146.75 GPRESSURE: 46973000 -80.0885 220.656 -8.64636 240.63 -491.108 -71.1028 -153.711 -24.8664 -295.504 PRESSAVG: 46973000 14.4019 4.61083 -35.3917 4.61083 37.5714 -21.2953 -35.3917 -21.2953 -28.8291 GPRESSAVG: 46973000 13.8572 3.20421 -35.2281 4.24919 38.6591 -20.7881 -37.3975 -22.4218 -29.844 TIMING: 46973000 CPU: 52023.1, 0.00885207/step Wall: 52023.1, 0.00885206/step, 7.44311 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46973000 1899.6439 10293.5197 6856.3252 84.0815 -67838.5544 -728.1644 0.0000 0.0000 22160.0793 -27273.0693 313.1553 -49433.1486 -27089.4020 311.4432 -313.3336 -288.9002 312124.5177 7.7147 7.5574 LDB: ============= START OF LOAD BALANCING ============== 52027.7 LDB: ============== END OF LOAD BALANCING =============== 52027.7 LDB: =============== DONE WITH MIGRATION ================ 52027.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52028.1 LDB: Largest compute 2547 load 0.037472 is 12.4% of average load 0.301179 LDB: Average compute 0.011374 is 3.8% of average load 0.301179 LDB: TIME 52028.1 LOAD: AVG 0.301179 MAX 0.322215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52028.1 LOAD: AVG 0.301179 MAX 0.322215 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52028.1 LOAD: AVG 0.301179 MAX 0.319038 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52028.1 LDB: =============== DONE WITH MIGRATION ================ 52028.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 46973500 92.7553 180.989 327.273 180.989 -26.1996 -247.024 327.273 -247.024 -167.468 GPRESSURE: 46973500 195.048 302.322 155.693 344.344 44.3406 -176.156 136.856 -196.006 -266.475 PRESSAVG: 46973500 76.2106 -15.5411 31.7177 -15.5411 10.8781 16.9423 31.7177 16.9423 -31.9363 GPRESSAVG: 46973500 75.573 -15.1799 30.7419 -14.4845 8.86093 16.463 31.0959 18.0455 -31.1829 TIMING: 46973500 CPU: 52027.6, 0.00887533/step Wall: 52027.6, 0.00887533/step, 7.46144 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46973500 1870.6249 10407.5107 6902.0157 88.2754 -67869.1941 -469.0415 0.0000 0.0000 21998.4489 -27071.3601 310.8712 -49069.8090 -26902.7925 311.3292 -33.6373 -9.0289 311889.0055 18.3841 17.7503 PRESSURE: 46974000 -91.6234 265.028 -416.025 265.028 472.352 -220.057 -416.025 -220.057 46.4716 GPRESSURE: 46974000 5.891 266.323 -432.446 399.348 404.606 -144.914 -171.988 -253.802 56.8716 PRESSAVG: 46974000 16.635 17.6092 32.0932 17.6092 -23.0187 -61.5274 32.0932 -61.5274 20.6855 GPRESSAVG: 46974000 17.5866 15.8294 32.7348 15.7941 -21.6447 -62.25 32.175 -61.674 17.3295 TIMING: 46974000 CPU: 52032, 0.00890936/step Wall: 52032, 0.00890936/step, 7.48881 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46974000 1908.4207 10355.8660 6920.3364 74.4312 -67897.7435 -470.9625 0.0000 0.0000 21812.9413 -27296.7104 308.2497 -49109.6517 -27121.3349 310.0870 142.4000 155.7897 311232.9639 4.7673 4.4238 PRESSURE: 46974500 54.6774 256.341 139.273 256.341 299.204 68.7065 139.273 68.7065 365.322 GPRESSURE: 46974500 131.574 115.088 198.538 241.358 198.006 -77.2547 191.243 12.4434 442.581 PRESSAVG: 46974500 -22.6642 16.5628 -35.1447 16.5628 -17.1279 -13.1571 -35.1447 -13.1571 -19.2398 GPRESSAVG: 46974500 -23.4344 15.4201 -33.4005 16.1374 -16.94 -13.1689 -37.016 -13.3859 -16.0627 TIMING: 46974500 CPU: 52036.5, 0.00894285/step Wall: 52036.5, 0.00894285/step, 7.51572 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46974500 1815.2318 10402.2664 6856.3918 95.1346 -67789.8136 -548.0736 0.0000 0.0000 21934.0964 -27234.7661 309.9618 -49168.8625 -27060.3584 310.8564 239.7343 257.3868 312469.6085 -19.6773 -18.8124 LDB: ============= START OF LOAD BALANCING ============== 52042 LDB: ============== END OF LOAD BALANCING =============== 52042 LDB: =============== DONE WITH MIGRATION ================ 52042 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52042.3 LDB: Largest compute 108 load 0.036768 is 12.2% of average load 0.300532 LDB: Average compute 0.011308 is 3.8% of average load 0.300532 LDB: TIME 52042.3 LOAD: AVG 0.300532 MAX 0.33113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52042.3 LOAD: AVG 0.300532 MAX 0.33113 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52042.3 LOAD: AVG 0.300532 MAX 0.317903 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52042.3 LDB: =============== DONE WITH MIGRATION ================ 52042.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46975000 WRITING COORDINATES TO RESTART FILE AT STEP 46975000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46975000 -378.933 4.89924 -21.5077 4.89924 3.00643 125.007 -21.5077 125.007 -671.482 GPRESSURE: 46975000 -255.821 208.121 -27.276 87.5371 -122.397 288.175 104.66 239.715 -609.196 PRESSAVG: 46975000 38.0098 7.33213 -10.1382 7.33213 -48.5347 -15.5294 -10.1382 -15.5294 5.5186 GPRESSAVG: 46975000 37.6862 8.22517 -9.10821 7.63093 -48.206 -14.3349 -8.87929 -14.4887 5.25139 TIMING: 46975000 CPU: 52040.9, 0.00890597/step Wall: 52040.9, 0.00890597/step, 7.48349 hours remaining, 3762.992188 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: 46975000 1923.3159 10277.0522 6880.5596 67.6455 -67957.5411 -491.3117 0.0000 0.0000 21770.9511 -27529.3285 307.6563 -49300.2796 -27370.7365 308.8100 -349.1364 -329.1381 312146.9499 -1.6688 -1.7561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46975000 WRITING VELOCITIES TO RESTART FILE AT STEP 46975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46975500 94.3547 45.6622 343.156 45.6622 -221.218 -57.2654 343.156 -57.2654 306.568 GPRESSURE: 46975500 148.391 152.377 233.311 -20.6423 -103.478 -53.0414 254.131 -37.2262 162.801 PRESSAVG: 46975500 45.5205 -26.7336 -29.4278 -26.7336 -17.1014 -7.95457 -29.4278 -7.95457 -7.41841 GPRESSAVG: 46975500 44.3876 -27.612 -31.8973 -24.981 -16.9549 -10.1162 -27.2482 -9.31635 -6.9498 TIMING: 46975500 CPU: 52045.4, 0.00896286/step Wall: 52045.4, 0.00896286/step, 7.53005 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46975500 1898.9538 10196.7009 6906.2753 65.9249 -68015.5069 -483.5374 0.0000 0.0000 21873.8549 -27557.3344 309.1105 -49431.1894 -27378.6358 308.5918 59.9013 69.2380 311797.8559 7.0002 6.8276 PRESSURE: 46976000 -77.0247 -740.197 -136.426 -740.197 -573.144 -323.548 -136.426 -323.548 -437.664 GPRESSURE: 46976000 -154.796 -422.721 -101.438 -550.106 -455.803 -451.738 -69.8544 -188.328 -435.58 PRESSAVG: 46976000 -12.2073 -58.4453 21.145 -58.4453 5.16317 26.3548 21.145 26.3548 21.9415 GPRESSAVG: 46976000 -12.1431 -59.449 21.5842 -57.8265 6.90722 26.4251 20.1082 26.7673 22.5707 TIMING: 46976000 CPU: 52049.9, 0.00892549/step Wall: 52049.9, 0.00892549/step, 7.49741 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46976000 1883.1976 10465.2492 6919.5844 80.2573 -67936.9973 -590.1150 0.0000 0.0000 21843.7570 -27335.0668 308.6852 -49178.8238 -27165.8986 308.7172 -362.6109 -348.7262 313164.1748 4.9658 5.7783 PRESSURE: 46976500 543.025 -382.929 7.42095 -382.929 865.977 363.465 7.42095 363.465 246.168 GPRESSURE: 46976500 674.158 -277.215 183.04 -84.4812 696.461 312.382 -236.701 374 348.197 PRESSAVG: 46976500 14.0742 -16.0602 50.2248 -16.0602 75.2536 -12.2322 50.2248 -12.2322 11.8172 GPRESSAVG: 46976500 12.8109 -13.8967 51.1188 -18.1087 75.3102 -9.95212 48.9127 -13.281 12.4015 TIMING: 46976500 CPU: 52054.4, 0.00898192/step Wall: 52054.4, 0.00898192/step, 7.54357 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46976500 1897.4848 10413.2330 6862.3287 86.7722 -68161.1833 -346.3120 0.0000 0.0000 21875.0647 -27372.6118 309.1276 -49247.6765 -27210.3996 309.6256 551.7234 572.9383 311804.8230 33.7150 33.5075 LDB: ============= START OF LOAD BALANCING ============== 52056.3 LDB: ============== END OF LOAD BALANCING =============== 52056.3 LDB: =============== DONE WITH MIGRATION ================ 52056.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52056.7 LDB: Largest compute 108 load 0.038213 is 12.7% of average load 0.300679 LDB: Average compute 0.011329 is 3.8% of average load 0.300679 LDB: TIME 52056.7 LOAD: AVG 0.300679 MAX 0.327029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52056.7 LOAD: AVG 0.300679 MAX 0.327029 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52056.7 LOAD: AVG 0.300679 MAX 0.318166 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52056.7 LDB: =============== DONE WITH MIGRATION ================ 52056.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46977000 -635.79 419.599 140.843 419.599 -184.507 -141.706 140.843 -141.706 473.211 GPRESSURE: 46977000 -412.547 265.092 115.819 388.13 -420.955 -208.339 -71.7511 41.2946 511.154 PRESSAVG: 46977000 31.7265 15.2689 5.2625 15.2689 -11.9067 4.24197 5.2625 4.24197 10.093 GPRESSAVG: 46977000 32.0776 16.4683 5.28115 14.4933 -12.3724 4.1743 5.28426 3.92816 8.87236 TIMING: 46977000 CPU: 52058.8, 0.00894385/step Wall: 52058.8, 0.00894385/step, 7.51035 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46977000 1873.7116 10431.2355 6817.0520 82.7843 -67957.1697 -392.1620 0.0000 0.0000 21985.1673 -27159.3810 310.6835 -49144.5483 -26982.8003 310.2480 -115.6952 -107.4493 313534.5136 9.9709 9.5259 PRESSURE: 46977500 -355.463 37.607 -373.016 37.607 -484.861 -78.3729 -373.016 -78.3729 -476.619 GPRESSURE: 46977500 -456.908 65.4412 -485.123 -70.1266 -538.483 -255.843 -252.9 -166.906 -331.366 PRESSAVG: 46977500 6.79144 6.90225 -21.7174 6.90225 -16.8127 79.6575 -21.7174 79.6575 -36.5546 GPRESSAVG: 46977500 5.2795 6.72053 -24.1513 7.34526 -17.6562 76.8591 -23.4097 78.6027 -36.0937 TIMING: 46977500 CPU: 52063.3, 0.00890277/step Wall: 52063.3, 0.00890277/step, 7.47462 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46977500 1824.2233 10279.9694 6922.2832 86.4530 -67698.8188 -493.1143 0.0000 0.0000 21845.4310 -27233.5732 308.7088 -49079.0043 -27060.0614 309.3721 -438.9812 -442.2522 313302.0035 -15.5253 -16.1568 PRESSURE: 46978000 -110.37 77.3834 -126.293 77.3834 268.028 167.47 -126.293 167.47 459.044 GPRESSURE: 46978000 -50.8786 128.268 -72.4117 -46.4608 252.304 150.56 82.8344 133.368 455.715 PRESSAVG: 46978000 -2.1122 -21.9757 -12.2187 -21.9757 36.3421 30.759 -12.2187 30.759 4.4999 GPRESSAVG: 46978000 -1.74675 -22.1587 -11.5956 -23.0029 35.3769 31.0007 -14.9255 30.9596 5.42412 TIMING: 46978000 CPU: 52067.7, 0.0088891/step Wall: 52067.7, 0.0088891/step, 7.4619 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46978000 1870.5498 10366.0148 6857.5077 80.0277 -67755.0762 -441.5824 0.0000 0.0000 21928.3194 -27094.2392 309.8802 -49022.5585 -26926.2962 310.6213 205.5673 219.0468 311431.6030 12.9099 13.0181 LDB: ============= START OF LOAD BALANCING ============== 52070.6 LDB: ============== END OF LOAD BALANCING =============== 52070.6 LDB: =============== DONE WITH MIGRATION ================ 52070.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52070.9 LDB: Largest compute 280 load 0.039628 is 13.3% of average load 0.298954 LDB: Average compute 0.011317 is 3.8% of average load 0.298954 LDB: TIME 52070.9 LOAD: AVG 0.298954 MAX 0.326977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52070.9 LOAD: AVG 0.298954 MAX 0.326977 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52070.9 LOAD: AVG 0.298954 MAX 0.316018 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52070.9 LDB: =============== DONE WITH MIGRATION ================ 52070.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46978500 -580.873 -427.273 -174.268 -427.273 147.218 317.6 -174.268 317.6 -903.613 GPRESSURE: 46978500 -509.617 -176.012 -5.48899 -667.956 94.9229 276.688 -239.541 479.574 -909.645 PRESSAVG: 46978500 -24.8622 31.3548 -54.9323 31.3548 18.8093 -61.2189 -54.9323 -61.2189 -6.99468 GPRESSAVG: 46978500 -27.2129 30.7868 -55.4606 31.2579 19.9321 -62.6004 -52.9625 -62.3164 -6.17782 TIMING: 46978500 CPU: 52072.2, 0.00891051/step Wall: 52072.2, 0.00891051/step, 7.47864 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46978500 1893.5128 10448.9357 6854.8388 76.5547 -67619.2009 -568.3343 0.0000 0.0000 21795.6485 -27118.0447 308.0053 -48913.6932 -26934.3510 310.7174 -445.7561 -441.4462 312940.3638 -4.3492 -4.4862 PRESSURE: 46979000 -541.562 -102.877 -160.503 -102.877 -347.381 -237.567 -160.503 -237.567 -459.568 GPRESSURE: 46979000 -554.679 -135.931 -434.324 -239.259 -333.569 -207.572 -50.8068 -58.1499 -443.525 PRESSAVG: 46979000 -32.8525 -37.4922 -30.6527 -37.4922 -14.2401 -38.7927 -30.6527 -38.7927 -24.935 GPRESSAVG: 46979000 -30.9116 -38.3124 -30.8006 -39.9027 -14.8661 -40.8882 -30.3133 -41.0555 -23.8829 TIMING: 46979000 CPU: 52076.6, 0.00883574/step Wall: 52076.6, 0.00883574/step, 7.41466 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46979000 1857.2822 10404.2977 6908.0810 88.1299 -67946.5403 -459.3615 0.0000 0.0000 22037.7526 -27110.3584 311.4266 -49148.1110 -26941.5892 310.5530 -449.5038 -443.9243 311664.5594 -24.0092 -23.2202 PRESSURE: 46979500 -111.626 -324.398 -41.0162 -324.398 -439.273 -148.421 -41.0162 -148.421 464.078 GPRESSURE: 46979500 86.1565 -68.3395 -18.3986 -139.34 -486.675 -28.613 -54.796 -134.489 348.468 PRESSAVG: 46979500 88.5654 -28.3931 20.0073 -28.3931 -61.6319 -26.5814 20.0073 -26.5814 -31.1277 GPRESSAVG: 46979500 87.539 -27.1187 19.6035 -28.4874 -59.8718 -26.8762 19.9116 -27.5755 -32.0968 TIMING: 46979500 CPU: 52081, 0.00886416/step Wall: 52081, 0.00886416/step, 7.43728 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46979500 1894.6244 10345.8836 6905.6845 87.2643 -67629.2976 -584.0075 0.0000 0.0000 21812.6430 -27167.2053 308.2455 -48979.8483 -26991.0813 310.4218 -28.9404 -17.3503 312854.8127 -1.3980 -1.4765 LDB: ============= START OF LOAD BALANCING ============== 52084.8 LDB: ============== END OF LOAD BALANCING =============== 52084.8 LDB: =============== DONE WITH MIGRATION ================ 52084.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52085.1 LDB: Largest compute 90 load 0.037825 is 12.7% of average load 0.298880 LDB: Average compute 0.011320 is 3.8% of average load 0.298880 LDB: TIME 52085.1 LOAD: AVG 0.29888 MAX 0.324069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52085.1 LOAD: AVG 0.29888 MAX 0.324069 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52085.1 LOAD: AVG 0.29888 MAX 0.316328 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52085.1 LDB: =============== DONE WITH MIGRATION ================ 52085.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46980000 WRITING COORDINATES TO RESTART FILE AT STEP 46980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46980000 68.6888 -235.807 -261.43 -235.807 -126.989 448.638 -261.43 448.638 -293.258 GPRESSURE: 46980000 132.123 3.1748 -334.291 -224.564 -138.879 377.017 -280.969 326.707 -328.935 PRESSAVG: 46980000 51.6412 25.5369 -41.7518 25.5369 -67.1208 -42.7894 -41.7518 -42.7894 1.89094 GPRESSAVG: 46980000 50.7452 24.5189 -43.1337 25.0091 -67.0383 -43.6527 -40.2225 -42.2391 1.35931 TIMING: 46980000 CPU: 52085.5, 0.00893223/step Wall: 52085.5, 0.00893223/step, 7.49315 hours remaining, 3762.992188 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: 46980000 1887.8963 10248.2859 6881.6771 84.2078 -67709.2335 -485.9353 0.0000 0.0000 21998.7774 -27094.3243 310.8758 -49093.1017 -26912.6789 310.6078 -117.1861 -111.8970 312577.6061 -4.5295 -4.9779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46980000 PRESSURE: 46980500 308.141 -134.974 242.701 -134.974 175.458 330.835 242.701 330.835 120.39 GPRESSURE: 46980500 137.622 68.0735 296.899 -38.055 397.733 374.361 243.309 319.432 180.872 PRESSAVG: 46980500 23.3494 -59.1636 84.8998 -59.1636 -17.493 -38.5474 84.8998 -38.5474 -14.7812 GPRESSAVG: 46980500 25.2742 -60.1569 85.9335 -59.8882 -18.0864 -39.1753 84.1899 -36.2322 -14.8455 TIMING: 46980500 CPU: 52090, 0.00895799/step Wall: 52090, 0.00895799/step, 7.51351 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46980500 1892.1591 10338.6753 6904.9253 85.5398 -67900.2942 -390.8262 0.0000 0.0000 21857.3564 -27212.4645 308.8773 -49069.8209 -27038.5166 310.8667 201.3297 238.7424 311552.2227 -2.9749 -2.5526 PRESSURE: 46981000 -211.919 -148.013 149.371 -148.013 452.26 5.09822 149.371 5.09822 -679.558 GPRESSURE: 46981000 -159.564 60.0094 40.8855 -59.8415 360.115 -20.3267 74.3857 -164.606 -605.34 PRESSAVG: 46981000 -80.0129 -55.0063 -5.31936 -55.0063 53.5893 -44.016 -5.31936 -44.016 -23.9736 GPRESSAVG: 46981000 -79.2729 -56.7957 -6.76489 -55.9787 54.1511 -43.1657 -3.77568 -46.8714 -21.9358 TIMING: 46981000 CPU: 52094.5, 0.00892818/step Wall: 52094.5, 0.00892818/step, 7.48727 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46981000 1872.0664 10402.7602 6874.2030 82.6082 -67666.2716 -614.1334 0.0000 0.0000 22013.2704 -27035.4968 311.0806 -49048.7671 -26864.4576 310.6096 -146.4057 -134.9297 311125.4790 -16.7991 -15.6859 LDB: ============= START OF LOAD BALANCING ============== 52099.1 LDB: ============== END OF LOAD BALANCING =============== 52099.1 LDB: =============== DONE WITH MIGRATION ================ 52099.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52099.5 LDB: Largest compute 108 load 0.037838 is 12.6% of average load 0.300451 LDB: Average compute 0.011359 is 3.8% of average load 0.300451 LDB: TIME 52099.5 LOAD: AVG 0.300451 MAX 0.3294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52099.5 LOAD: AVG 0.300451 MAX 0.3294 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52099.5 LOAD: AVG 0.300451 MAX 0.317881 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52099.5 LDB: =============== DONE WITH MIGRATION ================ 52099.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46981500 136.24 -253.642 251.34 -253.642 -519.805 -84.7026 251.34 -84.7026 -998.223 GPRESSURE: 46981500 105.599 -229.215 344.093 -228.201 -441.266 6.83774 416.902 -336.521 -968.534 PRESSAVG: 46981500 -29.3601 41.9917 -25.6913 41.9917 53.8957 -62.1775 -25.6913 -62.1775 -6.06011 GPRESSAVG: 46981500 -28.5194 42.8283 -25.3295 43.6936 53.9654 -60.897 -24.9739 -60.9787 -8.19271 TIMING: 46981500 CPU: 52098.9, 0.00896197/step Wall: 52098.9, 0.00896197/step, 7.51436 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46981500 1910.6889 10657.4410 6801.0396 92.9876 -67562.7080 -656.2627 0.0000 0.0000 21788.6874 -26968.1263 307.9069 -48756.8137 -26807.1639 310.9344 -460.5959 -434.7339 312445.3532 6.1585 5.7511 PRESSURE: 46982000 -823.758 138.428 60.5534 138.428 -393.334 -45.325 60.5534 -45.325 -788.558 GPRESSURE: 46982000 -784.476 -191.908 189.289 65.5865 -390.421 66.2006 9.70946 -164.995 -762.13 PRESSAVG: 46982000 -64.2019 -9.79791 -3.14268 -9.79791 63.9751 0.3908 -3.14268 0.3908 -22.1439 GPRESSAVG: 46982000 -63.8575 -8.27519 -2.33205 -10.0345 63.651 0.136467 -5.7547 0.129029 -22.3868 TIMING: 46982000 CPU: 52103.4, 0.00883721/step Wall: 52103.4, 0.00883721/step, 7.40853 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46982000 1899.1879 10339.2246 6850.7090 88.4813 -67618.0411 -646.1699 0.0000 0.0000 22130.3152 -26956.2930 312.7347 -49086.6082 -26783.5140 310.4443 -668.5500 -645.6759 312106.7126 -7.4569 -7.5311 PRESSURE: 46982500 54.679 177.155 -229.694 177.155 127.358 -17.536 -229.694 -17.536 -61.0127 GPRESSURE: 46982500 77.4903 99.6094 -364.678 189.048 208.242 61.87 -347.343 21.6685 -89.434 PRESSAVG: 46982500 -65.4477 -59.2574 5.68421 -59.2574 43.981 14.6997 5.68421 14.6997 -0.109781 GPRESSAVG: 46982500 -64.1082 -55.9801 6.281 -57.8764 44.8413 16.1521 7.04461 15.0468 0.0565862 TIMING: 46982500 CPU: 52107.8, 0.00881849/step Wall: 52107.8, 0.00881849/step, 7.39161 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46982500 1926.0081 10361.5788 6845.8368 74.0389 -67748.4045 -512.2751 0.0000 0.0000 22033.0452 -27020.1717 311.3601 -49053.2169 -26856.3515 311.6368 40.3414 65.4329 312040.5321 -7.1922 -6.4034 LDB: ============= START OF LOAD BALANCING ============== 52113.3 LDB: ============== END OF LOAD BALANCING =============== 52113.3 LDB: =============== DONE WITH MIGRATION ================ 52113.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52113.7 LDB: Largest compute 108 load 0.038939 is 13.0% of average load 0.300259 LDB: Average compute 0.011366 is 3.8% of average load 0.300259 LDB: TIME 52113.7 LOAD: AVG 0.300259 MAX 0.324891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52113.7 LOAD: AVG 0.300259 MAX 0.324891 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52113.7 LOAD: AVG 0.300259 MAX 0.318179 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52113.7 LDB: =============== DONE WITH MIGRATION ================ 52113.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46983000 -439.875 102.574 -43.5779 102.574 -275.732 338.458 -43.5779 338.458 -771.591 GPRESSURE: 46983000 -456.592 238.392 -147.442 32.0936 -213.533 382.652 91.9798 390.946 -677.876 PRESSAVG: 46983000 -53.0846 18.4169 -24.9516 18.4169 39.0235 36.7381 -24.9516 36.7381 12.0917 GPRESSAVG: 46983000 -52.4341 16.3259 -23.6861 17.2248 37.3401 36.104 -22.5097 37.4008 12.5587 TIMING: 46983000 CPU: 52112.3, 0.00899617/step Wall: 52112.3, 0.00899617/step, 7.53929 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46983000 1897.8158 10461.5567 6927.7817 78.9518 -67533.9773 -772.7246 0.0000 0.0000 22014.9338 -26925.6620 311.1041 -48940.5958 -26755.9510 311.0881 -495.7323 -449.3335 311134.2736 -0.6564 -0.8451 PRESSURE: 46983500 125.38 391.58 124.375 391.58 -64.4389 50.8754 124.375 50.8754 -296.694 GPRESSURE: 46983500 245.937 385.179 208.535 442.538 -12.2398 -101.908 248.982 18.8319 -412.049 PRESSAVG: 46983500 48.2757 48.6683 -26.6663 48.6683 36.0552 -72.5627 -26.6663 -72.5627 -1.40132 GPRESSAVG: 46983500 47.9316 50.0516 -27.4007 50.1205 36.7869 -72.9308 -26.9113 -73.7265 -1.14148 TIMING: 46983500 CPU: 52116.7, 0.00885816/step Wall: 52116.7, 0.00885816/step, 7.4224 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46983500 1894.3999 10233.9380 6896.9484 72.6792 -67526.9974 -666.4314 0.0000 0.0000 21985.2507 -27110.2126 310.6847 -49095.4633 -26929.2058 311.1904 -78.5844 -59.4505 310973.3704 27.6432 27.8590 PRESSURE: 46984000 26.5149 108.351 -50.8475 108.351 -8.25389 -53.7958 -50.8475 -53.7958 -446.168 GPRESSURE: 46984000 -3.22609 84.5662 -202.121 215.568 124.734 -188.266 -57.5549 49.4198 -455.369 PRESSAVG: 46984000 -22.4645 7.39498 -6.99031 7.39498 14.8902 -75.7925 -6.99031 -75.7925 5.9368 GPRESSAVG: 46984000 -22.8308 6.02369 -7.63205 6.72243 15.1663 -74.1731 -7.76895 -75.4452 6.67798 TIMING: 46984000 CPU: 52121.1, 0.00887423/step Wall: 52121.1, 0.00887423/step, 7.43463 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46984000 1909.2762 10244.6377 6873.1793 71.2515 -68299.9838 -282.7159 0.0000 0.0000 22148.7217 -27335.6334 312.9948 -49484.3550 -27165.2260 309.1272 -142.6357 -111.2869 310919.4566 -0.5458 -0.3288 PRESSURE: 46984500 -305.865 52.7629 88.1833 52.7629 -175.854 564.301 88.1833 564.301 225.908 GPRESSURE: 46984500 -406.231 117.928 -38.1856 -64.0733 49.0702 465.965 15.9188 400.684 177.221 PRESSAVG: 46984500 54.8124 31.1623 -12.2242 31.1623 -48.4047 -44.471 -12.2242 -44.471 0.631877 GPRESSAVG: 46984500 55.6515 32.222 -13.9786 32.1925 -50.8839 -45.4575 -10.1698 -47.2214 0.408318 TIMING: 46984500 CPU: 52125.6, 0.00891759/step Wall: 52125.6, 0.00891759/step, 7.46972 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46984500 1822.9415 10390.0862 6851.7526 82.0506 -67764.7714 -462.4386 0.0000 0.0000 21840.8594 -27239.5197 308.6442 -49080.3791 -27078.2756 309.0644 -85.2706 -59.9798 312003.6370 2.3465 1.7253 LDB: ============= START OF LOAD BALANCING ============== 52127.5 LDB: ============== END OF LOAD BALANCING =============== 52127.5 LDB: =============== DONE WITH MIGRATION ================ 52127.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52127.9 LDB: Largest compute 2528 load 0.036110 is 12.0% of average load 0.300015 LDB: Average compute 0.011359 is 3.8% of average load 0.300015 LDB: TIME 52127.9 LOAD: AVG 0.300015 MAX 0.32504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52127.9 LOAD: AVG 0.300015 MAX 0.32504 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52127.9 LOAD: AVG 0.300015 MAX 0.317739 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52127.9 LDB: =============== DONE WITH MIGRATION ================ 52127.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 46985000 WRITING COORDINATES TO RESTART FILE AT STEP 46985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46985000 -80.6073 213.46 -80.7767 213.46 -422.013 178.869 -80.7767 178.869 21.3317 GPRESSURE: 46985000 -186.089 243.411 -69.6454 178.416 -272.975 152.046 146.678 3.96005 30.8536 PRESSAVG: 46985000 -37.3841 14.293 -49.9331 14.293 59.6577 1.14062 -49.9331 1.14062 -0.150642 GPRESSAVG: 46985000 -38.3971 15.6788 -49.5581 11.498 60.5043 1.761 -49.1951 1.66083 -1.21267 TIMING: 46985000 CPU: 52130.1, 0.00894442/step Wall: 52130.1, 0.00894442/step, 7.49095 hours remaining, 3762.992188 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: 46985000 1886.7452 10418.6676 6820.5858 78.9902 -68102.7461 -392.0170 0.0000 0.0000 21704.2062 -27585.5681 306.7131 -49289.7743 -27412.7502 309.0524 -160.4295 -142.7369 311919.4990 7.3743 6.9648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46985000 PRESSURE: 46985500 -499.006 394.594 -7.09496 394.594 -313.729 -56.3259 -7.09496 -56.3259 -435.579 GPRESSURE: 46985500 -542.336 404.952 -157.176 269.621 -251.505 -164.851 -92.3862 136.599 -373.201 PRESSAVG: 46985500 -69.1297 12.7451 -85.3933 12.7451 45.8666 -31.0197 -85.3933 -31.0197 -1.03027 GPRESSAVG: 46985500 -68.6924 12.9523 -86.3272 12.8056 44.5759 -31.49 -85.2017 -27.8294 1.18905 TIMING: 46985500 CPU: 52134.5, 0.00888352/step Wall: 52134.5, 0.00888352/step, 7.43871 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46985500 1868.4265 10302.7237 6855.0190 73.6570 -67872.5152 -549.6429 0.0000 0.0000 21870.4880 -27451.8440 309.0629 -49322.3320 -27271.5306 309.1775 -416.1045 -389.0138 311395.5449 -8.0978 -7.6425 PRESSURE: 46986000 -276.111 -335.937 59.6328 -335.937 -881.951 -96.5172 59.6328 -96.5172 126.058 GPRESSURE: 46986000 -260.126 -249.826 -2.76355 -260.079 -889.908 -4.0179 57.9232 -164.516 153.743 PRESSAVG: 46986000 -25.3742 -44.1094 -20.2898 -44.1094 52.5413 -2.59578 -20.2898 -2.59578 20.8389 GPRESSAVG: 46986000 -25.283 -43.8862 -20.9808 -44.6297 52.4201 -3.4947 -16.4406 -1.05024 20.7399 TIMING: 46986000 CPU: 52139, 0.00890472/step Wall: 52139, 0.00890472/step, 7.45523 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46986000 1854.1098 10315.3565 6880.6692 90.6639 -67843.6310 -534.9671 0.0000 0.0000 21930.7009 -27307.0978 309.9138 -49237.7988 -27131.2761 309.7852 -344.0015 -332.0968 312223.5373 16.0020 15.9590 LDB: ============= START OF LOAD BALANCING ============== 52141.8 LDB: ============== END OF LOAD BALANCING =============== 52141.8 LDB: =============== DONE WITH MIGRATION ================ 52141.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52142.2 LDB: Largest compute 108 load 0.039609 is 13.1% of average load 0.302109 LDB: Average compute 0.011380 is 3.8% of average load 0.302109 LDB: TIME 52142.2 LOAD: AVG 0.302109 MAX 0.333152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52142.2 LOAD: AVG 0.302109 MAX 0.333152 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52142.2 LOAD: AVG 0.302109 MAX 0.318994 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52142.2 LDB: =============== DONE WITH MIGRATION ================ 52142.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46986500 5.41685 715.05 29.7591 715.05 -389.105 67.179 29.7591 67.179 569.856 GPRESSURE: 46986500 -30.9024 483.28 69.0558 603.592 -310.119 135.536 102.906 -71.6261 545.203 PRESSAVG: 46986500 -38.5468 -0.0805157 6.255 -0.0805157 4.27658 30.8114 6.255 30.8114 -23.9799 GPRESSAVG: 46986500 -39.7276 -0.97514 7.74131 -0.662667 4.76667 32.0552 6.58517 30.7683 -23.2891 TIMING: 46986500 CPU: 52143.4, 0.00895463/step Wall: 52143.4, 0.00895463/step, 7.49578 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46986500 1880.2940 10247.1400 6914.0245 80.3707 -67733.4202 -611.9249 0.0000 0.0000 21825.7071 -27397.8088 308.4301 -49223.5159 -27235.7598 309.6851 62.0557 68.0607 310527.7322 -19.4167 -19.4167 PRESSURE: 46987000 503.046 -339.094 170.186 -339.094 -36.1582 -211.876 170.186 -211.876 -116.315 GPRESSURE: 46987000 382.322 -379.739 179.45 -205.645 -63.1682 39.0457 201.606 -237.528 100.654 PRESSAVG: 46987000 -33.9871 32.707 -12.7919 32.707 -4.337 -49.9215 -12.7919 -49.9215 3.66019 GPRESSAVG: 46987000 -35.157 31.7434 -16.2765 32.0809 -3.55549 -49.7065 -10.2973 -51.6047 2.84604 TIMING: 46987000 CPU: 52147.8, 0.00883566/step Wall: 52147.8, 0.00883566/step, 7.39496 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46987000 1861.0211 10244.0132 6900.9669 69.0616 -67995.1921 -504.5577 0.0000 0.0000 22015.3062 -27409.3809 311.1094 -49424.6870 -27231.7056 308.8119 116.8575 139.9358 311062.7656 -11.5546 -11.9555 PRESSURE: 46987500 56.9826 430.812 85.2918 430.812 -326.229 -548.487 85.2918 -548.487 -234.333 GPRESSURE: 46987500 58.373 279.001 273.375 447.424 -345.147 -389.583 157.625 -658.146 -155.665 PRESSAVG: 46987500 -6.33222 9.17294 -89.8036 9.17294 -17.276 -32.9512 -89.8036 -32.9512 3.56291 GPRESSAVG: 46987500 -7.05221 7.0003 -88.3901 10.4503 -17.4007 -36.3766 -92.5881 -33.3407 1.85099 TIMING: 46987500 CPU: 52152.3, 0.0088301/step Wall: 52152.3, 0.0088301/step, 7.38908 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46987500 1863.4722 10317.1772 6901.4348 94.4048 -67714.9717 -680.9705 0.0000 0.0000 22122.8480 -27096.6053 312.6291 -49219.4533 -26923.7802 310.2172 -167.8598 -147.4795 311204.8745 -6.6818 -7.5340 LDB: ============= START OF LOAD BALANCING ============== 52156 LDB: ============== END OF LOAD BALANCING =============== 52156 LDB: =============== DONE WITH MIGRATION ================ 52156 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52156.3 LDB: Largest compute 108 load 0.038093 is 12.7% of average load 0.300860 LDB: Average compute 0.011369 is 3.8% of average load 0.300860 LDB: TIME 52156.3 LOAD: AVG 0.30086 MAX 0.341558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52156.3 LOAD: AVG 0.30086 MAX 0.341558 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52156.3 LOAD: AVG 0.30086 MAX 0.318566 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52156.4 LDB: =============== DONE WITH MIGRATION ================ 52156.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46988000 -566.998 163.67 51.7181 163.67 -570.454 -198.268 51.7181 -198.268 -153.928 GPRESSURE: 46988000 -398.35 205.403 15.1979 -74.4458 -596.469 -276.396 226.433 -29.8745 -293.812 PRESSAVG: 46988000 -3.19142 -15.4674 -34.2872 -15.4674 19.3663 -40.7446 -34.2872 -40.7446 -10.8555 GPRESSAVG: 46988000 -3.447 -15.7422 -35.0954 -13.2616 18.7028 -40.1173 -34.2641 -42.3538 -9.34792 TIMING: 46988000 CPU: 52156.7, 0.00890705/step Wall: 52156.7, 0.00890705/step, 7.45224 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46988000 1868.4950 10413.5970 6904.1375 76.8783 -67660.0062 -580.0397 0.0000 0.0000 21996.6823 -26980.2557 310.8462 -48976.9380 -26807.0149 310.5263 -430.4602 -429.5438 311854.3074 1.7731 1.9693 PRESSURE: 46988500 727.752 299.105 -52.7458 299.105 348.763 -51.7331 -52.7458 -51.7331 -124.828 GPRESSURE: 46988500 668.756 220.194 4.56248 346.113 434.798 -93.3502 -8.26539 28.7847 -78.5116 PRESSAVG: 46988500 26.7554 -32.8344 -15.1681 -32.8344 -69.0119 8.53522 -15.1681 8.53522 35.9339 GPRESSAVG: 46988500 27.2 -32.3012 -16.2038 -34.0987 -67.3934 9.41612 -16.4873 8.03558 35.5308 TIMING: 46988500 CPU: 52161.2, 0.00890119/step Wall: 52161.2, 0.00890119/step, 7.44609 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46988500 1853.6577 10364.2504 6860.4979 84.5723 -67873.3839 -557.6986 0.0000 0.0000 22035.4373 -27232.6669 311.3939 -49268.1042 -27057.9322 310.3119 317.2293 341.6807 309427.2735 -2.1075 -1.5542 PRESSURE: 46989000 -306.885 84.9977 226.771 84.9977 -92.9655 418.544 226.771 418.544 38.9633 GPRESSURE: 46989000 -407.223 89.9931 63.7931 125.682 -19.5631 337.047 43.5291 304.544 161.93 PRESSAVG: 46989000 12.5511 -10.4447 73.0991 -10.4447 31.2957 -17.8362 73.0991 -17.8362 -5.80283 GPRESSAVG: 46989000 13.1474 -9.30973 72.9481 -11.5162 29.1917 -18.5411 73.6128 -17.2755 -3.80632 TIMING: 46989000 CPU: 52165.6, 0.00892549/step Wall: 52165.6, 0.00892549/step, 7.46518 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46989000 1865.8782 10312.3190 6922.9777 80.6870 -67747.7102 -567.5149 0.0000 0.0000 21910.5750 -27222.7882 309.6294 -49133.3632 -27054.8751 310.8199 -120.2957 -88.2855 311272.2303 12.6813 12.8443 LDB: ============= START OF LOAD BALANCING ============== 52170.2 LDB: ============== END OF LOAD BALANCING =============== 52170.2 LDB: =============== DONE WITH MIGRATION ================ 52170.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52170.6 LDB: Largest compute 2530 load 0.037117 is 12.3% of average load 0.301113 LDB: Average compute 0.011343 is 3.8% of average load 0.301113 LDB: TIME 52170.6 LOAD: AVG 0.301113 MAX 0.330482 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52170.6 LOAD: AVG 0.301113 MAX 0.330482 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52170.6 LOAD: AVG 0.301113 MAX 0.317026 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52170.6 LDB: =============== DONE WITH MIGRATION ================ 52170.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 46989500 111.859 151.69 55.5028 151.69 293.426 211.405 55.5028 211.405 227.411 GPRESSURE: 46989500 73.6437 144.272 129.56 -129.519 365.523 285.766 51.4616 348.606 202.158 PRESSAVG: 46989500 -92.183 -13.3682 18.3891 -13.3682 56.3913 -18.1662 18.3891 -18.1662 -12.4689 GPRESSAVG: 46989500 -92.0139 -12.3536 17.0617 -11.9317 57.4659 -17.2653 19.6096 -18.7212 -10.4751 TIMING: 46989500 CPU: 52170.1, 0.00891907/step Wall: 52170.1, 0.00891907/step, 7.45857 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46989500 1857.1243 10214.1007 6886.0363 81.4571 -67527.9436 -700.3181 0.0000 0.0000 22020.7775 -27168.7658 311.1867 -49189.5433 -26993.6064 310.0235 210.8989 213.7749 311037.1150 -16.0869 -15.0077 WRITING COORDINATES TO DCD FILE AT STEP 46990000 WRITING COORDINATES TO RESTART FILE AT STEP 46990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 46990000 -267.734 15.0638 74.1388 15.0638 -397.779 -441.456 74.1388 -441.456 -207.646 GPRESSURE: 46990000 -398.943 54.8406 112.308 -31.5403 -158.529 -388.05 88.0343 -490.302 -307.803 PRESSAVG: 46990000 -30.5793 -59.8776 -43.9536 -59.8776 71.1562 7.67746 -43.9536 7.67746 23.9513 GPRESSAVG: 46990000 -31.489 -61.2821 -42.9434 -60.8758 71.8878 10.2679 -42.0669 6.67476 24.6983 TIMING: 46990000 CPU: 52174.6, 0.00892294/step Wall: 52174.6, 0.00892294/step, 7.46057 hours remaining, 3762.992188 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: 46990000 1898.9993 10477.5772 6834.4108 88.0126 -67661.1488 -716.2400 0.0000 0.0000 21648.2141 -27430.1748 305.9218 -49078.3889 -27269.2478 309.5592 -291.0528 -288.4250 311949.9188 21.5094 21.6990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46990000 WRITING VELOCITIES TO RESTART FILE AT STEP 46990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46990500 -215.497 67.5788 -126.277 67.5788 -80.2945 -102.714 -126.277 -102.714 63.3189 GPRESSURE: 46990500 -125.527 38.8402 -227.669 28.6701 -135.289 -85.6124 -122.095 -147.88 79.9269 PRESSAVG: 46990500 -41.7595 -42.5636 51.9836 -42.5636 77.0736 -51.9326 51.9836 -51.9326 7.15211 GPRESSAVG: 46990500 -40.6873 -42.0246 50.4167 -40.5169 77.181 -54.863 53.5603 -52.3734 7.90454 TIMING: 46990500 CPU: 52179, 0.0088941/step Wall: 52179, 0.0088941/step, 7.43522 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46990500 1869.4644 10419.1284 6862.6401 68.9514 -67829.8819 -585.0078 0.0000 0.0000 21995.9692 -27198.7362 310.8361 -49194.7054 -27021.3994 309.5656 -77.4908 -60.2963 311954.5423 14.1554 14.7994 LDB: ============= START OF LOAD BALANCING ============== 52184.5 LDB: ============== END OF LOAD BALANCING =============== 52184.5 LDB: =============== DONE WITH MIGRATION ================ 52184.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52184.9 LDB: Largest compute 2530 load 0.038861 is 13.0% of average load 0.299470 LDB: Average compute 0.011330 is 3.8% of average load 0.299470 LDB: TIME 52184.9 LOAD: AVG 0.29947 MAX 0.323244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52184.9 LOAD: AVG 0.29947 MAX 0.323244 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52184.9 LOAD: AVG 0.29947 MAX 0.316785 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52184.9 LDB: =============== DONE WITH MIGRATION ================ 52184.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 46991000 139.968 -179.452 229.905 -179.452 -419.623 -68.4297 229.905 -68.4297 -84.913 GPRESSURE: 46991000 98.9153 -61.9259 385.805 -30.7537 -341.712 -84.7481 187.859 48.7244 -35.9901 PRESSAVG: 46991000 -45.9335 -18.2002 6.18413 -18.2002 -8.32151 -22.8543 6.18413 -22.8543 -11.0916 GPRESSAVG: 46991000 -44.9634 -18.208 7.13779 -21.2527 -6.46389 -22.4945 4.59469 -22.772 -12.4564 TIMING: 46991000 CPU: 52183.5, 0.00891033/step Wall: 52183.5, 0.00891033/step, 7.44755 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46991000 1886.7976 10431.2669 6864.7515 74.2708 -67692.6032 -549.5375 0.0000 0.0000 21829.3722 -27155.6817 308.4819 -48985.0539 -26996.9602 309.5052 -121.5224 -92.9288 312391.2812 -21.7822 -21.2946 PRESSURE: 46991500 -189.212 140.551 -406.924 140.551 283.298 -303.197 -406.924 -303.197 -3.62571 GPRESSURE: 46991500 -138.649 23.7398 -389.743 104.972 218.185 -190.262 -415.11 -260.107 127.482 PRESSAVG: 46991500 -34.3381 -61.5145 75.7652 -61.5145 0.705701 6.62556 75.7652 6.62556 7.21648 GPRESSAVG: 46991500 -34.034 -61.7341 75.4649 -59.3616 0.208503 8.92225 76.5757 6.77112 5.93356 TIMING: 46991500 CPU: 52187.9, 0.00891575/step Wall: 52187.9, 0.00891575/step, 7.45084 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46991500 1896.4020 10414.9854 6882.7789 82.5810 -68041.6706 -494.9201 0.0000 0.0000 22114.5818 -27145.2616 312.5123 -49259.8434 -26972.6945 310.2647 30.1534 69.0060 311211.8696 -8.8053 -9.2973 PRESSURE: 46992000 -359.536 476.756 125.435 476.756 -155.437 385.845 125.435 385.845 -745.969 GPRESSURE: 46992000 -346.147 362.467 237.628 378.038 -158.659 453.838 29.7906 424.703 -768.961 PRESSAVG: 46992000 -5.4493 -3.8219 12.2734 -3.8219 2.90407 -40.0796 12.2734 -40.0796 28.5562 GPRESSAVG: 46992000 -8.51404 -4.06177 11.9368 -4.69011 5.5904 -38.9565 13.1819 -40.2172 29.3049 TIMING: 46992000 CPU: 52192.4, 0.00893505/step Wall: 52192.4, 0.00893505/step, 7.46573 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46992000 1937.3113 10387.9225 6879.8676 86.2309 -68032.8464 -393.6361 0.0000 0.0000 21989.7361 -27145.4141 310.7481 -49135.1501 -26971.4630 309.7029 -420.3140 -424.5889 311526.7762 8.6703 8.7938 PRESSURE: 46992500 485.567 -38.18 223.374 -38.18 125.029 -9.69028 223.374 -9.69028 216.452 GPRESSURE: 46992500 374.933 -102.002 182.608 104.509 280.715 -93.7454 176.555 12.6266 172.692 PRESSAVG: 46992500 -9.56524 -11.8106 23.4613 -11.8106 5.17339 11.7913 23.4613 11.7913 16.2181 GPRESSAVG: 46992500 -11.3772 -14.4159 23.1303 -9.6401 3.09205 10.8403 21.7987 10.7505 16.0093 TIMING: 46992500 CPU: 52196.8, 0.00892432/step Wall: 52196.8, 0.00892432/step, 7.45553 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46992500 1889.0080 10269.9718 6854.5392 74.4643 -67829.0060 -498.9839 0.0000 0.0000 21921.0755 -27318.9311 309.7778 -49240.0066 -27145.3961 309.0779 275.6828 276.1132 311029.0084 3.9421 2.5747 LDB: ============= START OF LOAD BALANCING ============== 52198.8 LDB: ============== END OF LOAD BALANCING =============== 52198.8 LDB: =============== DONE WITH MIGRATION ================ 52198.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52199.2 LDB: Largest compute 280 load 0.037424 is 12.4% of average load 0.301192 LDB: Average compute 0.011367 is 3.8% of average load 0.301192 LDB: TIME 52199.2 LOAD: AVG 0.301192 MAX 0.339422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52199.2 LOAD: AVG 0.301192 MAX 0.339422 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52199.2 LOAD: AVG 0.301192 MAX 0.318921 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52199.2 LDB: =============== DONE WITH MIGRATION ================ 52199.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 46993000 52.8407 -65.7167 66.8386 -65.7167 -393.271 -68.3094 66.8386 -68.3094 -516.276 GPRESSURE: 46993000 104.004 -61.4449 163.984 -122.402 -292.444 -168.211 -35.8664 -21.5682 -574.816 PRESSAVG: 46993000 -56.7624 -59.8299 21.4266 -59.8299 -26.0355 17.7437 21.4266 17.7437 3.56899 GPRESSAVG: 46993000 -55.1887 -57.174 24.8408 -59.2713 -23.5925 18.7851 18.0968 17.3309 3.39926 TIMING: 46993000 CPU: 52201.3, 0.00893866/step Wall: 52201.3, 0.00893866/step, 7.46626 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46993000 1893.7550 10353.6079 6917.0757 87.3849 -67632.4448 -709.7102 0.0000 0.0000 22099.1534 -26991.1781 312.2943 -49090.3314 -26815.5986 310.2243 -285.5687 -254.4185 312775.1863 -26.4096 -25.1273 PRESSURE: 46993500 101.769 -222.711 -95.6131 -222.711 -428.872 -193.46 -95.6131 -193.46 -206.527 GPRESSURE: 46993500 76.9761 -84.0335 -9.35011 -201.812 -335.712 -164.095 -244.014 -211.112 -183.628 PRESSAVG: 46993500 -1.77805 -23.4689 -9.34359 -23.4689 20.513 28.8357 -9.34359 28.8357 -4.63922 GPRESSAVG: 46993500 -2.23468 -20.5085 -9.48873 -23.9052 18.3576 31.1982 -8.94795 30.4851 -5.54157 TIMING: 46993500 CPU: 52205.8, 0.00893061/step Wall: 52205.8, 0.00893061/step, 7.4583 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46993500 1842.4818 10392.0480 6898.9608 76.9408 -67796.5432 -566.1840 0.0000 0.0000 21969.4950 -27182.8008 310.4620 -49152.2958 -27016.2250 310.5689 -177.8765 -147.4543 311308.8491 4.6986 3.5271 PRESSURE: 46994000 -151.142 -133.139 384.746 -133.139 -650.811 -721.978 384.746 -721.978 -53.3901 GPRESSURE: 46994000 -304.592 -154.127 286.259 -157.482 -537.289 -831.515 344.462 -536.245 84.7122 PRESSAVG: 46994000 -14.2288 -52.921 99.3046 -52.921 -44.3204 1.13023 99.3046 1.13023 -15.6388 GPRESSAVG: 46994000 -15.7916 -52.2279 99.6378 -55.5452 -45.6122 0.393359 100.53 1.15346 -15.8647 TIMING: 46994000 CPU: 52210.3, 0.00895775/step Wall: 52210.3, 0.00895775/step, 7.47972 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46994000 1816.1354 10474.7879 6855.0447 82.5487 -67370.6272 -975.7145 0.0000 0.0000 21904.4248 -27213.4001 309.5425 -49117.8249 -27051.0301 308.7438 -285.1143 -252.3895 311227.8932 -24.7294 -25.7561 LDB: ============= START OF LOAD BALANCING ============== 52213.1 LDB: ============== END OF LOAD BALANCING =============== 52213.1 LDB: =============== DONE WITH MIGRATION ================ 52213.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52213.5 LDB: Largest compute 96 load 0.035868 is 11.9% of average load 0.302450 LDB: Average compute 0.011387 is 3.8% of average load 0.302450 LDB: TIME 52213.5 LOAD: AVG 0.30245 MAX 0.329125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52213.5 LOAD: AVG 0.30245 MAX 0.329125 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52213.5 LOAD: AVG 0.30245 MAX 0.318997 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52213.5 LDB: =============== DONE WITH MIGRATION ================ 52213.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 46994500 65.4623 38.7983 56.0823 38.7983 -368.074 196.055 56.0823 196.055 48.9459 GPRESSURE: 46994500 -1.74307 2.92531 80.0172 -37.3967 -197.536 -54.0092 -69.8227 234.998 53.9331 PRESSAVG: 46994500 3.66878 9.86231 64.5941 9.86231 16.0344 31.0816 64.5941 31.0816 -45.4327 GPRESSAVG: 46994500 4.28848 10.0811 64.7424 9.87313 16.6761 28.8874 66.0309 30.5973 -44.6161 TIMING: 46994500 CPU: 52214.7, 0.00892279/step Wall: 52214.7, 0.00892279/step, 7.44929 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46994500 1844.2016 10341.2387 6848.0632 84.1491 -67572.0926 -635.5738 0.0000 0.0000 21841.5018 -27248.5119 308.6533 -49090.0138 -27081.1348 309.8224 -84.5554 -48.4485 310975.2825 -8.5765 -7.8838 WRITING COORDINATES TO DCD FILE AT STEP 46995000 WRITING COORDINATES TO RESTART FILE AT STEP 46995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46995000 -0.574564 -42.0103 -232.062 -42.0103 -38.9513 -151.365 -232.062 -151.365 -310.156 GPRESSURE: 46995000 -157.321 -42.9573 -368.326 23.9211 144.279 -266.262 -40.2937 -31.2584 -315.695 PRESSAVG: 46995000 -25.5129 25.5339 27.3228 25.5339 -9.79584 -14.432 27.3228 -14.432 -28.2271 GPRESSAVG: 46995000 -25.3873 24.0817 26.2554 25.9365 -10.8047 -13.5333 29.3984 -15.0187 -29.8256 TIMING: 46995000 CPU: 52219.2, 0.00891282/step Wall: 52219.2, 0.00891282/step, 7.43973 hours remaining, 3762.992188 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: 46995000 1870.7704 10420.2637 6928.9727 74.5770 -67503.6629 -832.6436 0.0000 0.0000 21851.2948 -27190.4279 308.7917 -49041.7227 -27023.7428 310.0015 -116.5606 -109.5792 310383.4536 -21.1786 -22.0059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46995000 PRESSURE: 46995500 464.918 21.894 -47.4101 21.894 -75.4022 191.919 -47.4101 191.919 448.701 GPRESSURE: 46995500 466.047 -129.916 -75.2679 149.353 277.878 -89.5878 -95.0299 158.876 148.73 PRESSAVG: 46995500 65.3991 6.20159 23.3584 6.20159 -1.12253 1.82051 23.3584 1.82051 1.55427 GPRESSAVG: 46995500 65.7133 7.08339 22.6826 2.82732 -0.647205 0.853234 22.5597 3.00143 3.62818 TIMING: 46995500 CPU: 52223.6, 0.00893943/step Wall: 52223.6, 0.00893943/step, 7.4607 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46995500 1820.8071 10313.0617 6841.2923 92.7951 -67715.2546 -633.1213 0.0000 0.0000 21881.4188 -27399.0010 309.2174 -49280.4198 -27227.1131 309.3783 279.4059 297.5519 310166.3793 21.9436 22.8981 LDB: ============= START OF LOAD BALANCING ============== 52227.4 LDB: ============== END OF LOAD BALANCING =============== 52227.4 LDB: =============== DONE WITH MIGRATION ================ 52227.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52227.7 LDB: Largest compute 83 load 0.038090 is 12.7% of average load 0.300582 LDB: Average compute 0.011382 is 3.8% of average load 0.300582 LDB: TIME 52227.7 LOAD: AVG 0.300582 MAX 0.32419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52227.7 LOAD: AVG 0.300582 MAX 0.32419 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52227.7 LOAD: AVG 0.300582 MAX 0.318482 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52227.7 LDB: =============== DONE WITH MIGRATION ================ 52227.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 46996000 -242.27 -265.462 -142.564 -265.462 -21.7562 423.709 -142.564 423.709 -521.054 GPRESSURE: 46996000 -359.743 85.2031 -52.7294 -134.463 -2.68856 360.972 -115.206 464.913 -392.888 PRESSAVG: 46996000 72.5344 25.3505 39.2737 25.3505 -78.2055 -19.2182 39.2737 -19.2182 -41.7464 GPRESSAVG: 46996000 70.6566 24.9177 42.3045 27.5217 -78.5088 -16.8609 38.2415 -19.0317 -40.5756 TIMING: 46996000 CPU: 52228.1, 0.00894576/step Wall: 52228.1, 0.00894576/step, 7.46474 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46996000 1836.1736 10217.6272 6880.5374 86.0118 -67515.0172 -672.5316 0.0000 0.0000 21932.5795 -27234.6194 309.9404 -49167.1990 -27057.5941 308.9833 -261.6933 -251.7732 312224.4100 -15.8058 -16.1426 PRESSURE: 46996500 -43.6141 -518.785 -170.599 -518.785 -779.4 125.225 -170.599 125.225 -790.764 GPRESSURE: 46996500 -241.752 -387.159 -90.669 -426.072 -669.422 142.566 -57.0035 43.0195 -685.245 PRESSAVG: 46996500 29.3083 -41.0328 60.5021 -41.0328 94.0163 -4.98876 60.5021 -4.98876 18.919 GPRESSAVG: 46996500 30.5039 -42.1995 60.3348 -40.7355 93.6445 -6.12441 60.9623 -5.72831 17.6257 TIMING: 46996500 CPU: 52232.6, 0.00899188/step Wall: 52232.6, 0.00899188/step, 7.50197 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46996500 1911.5839 10511.2296 6880.1047 84.8476 -67546.0182 -730.2361 0.0000 0.0000 21980.2223 -26908.2663 310.6136 -48888.4886 -26746.5096 310.7162 -537.9263 -532.1395 311544.5671 47.4145 47.2581 PRESSURE: 46997000 -64.1469 -11.1152 -299.644 -11.1152 -274 -182.13 -299.644 -182.13 -334.022 GPRESSURE: 46997000 -180.048 -20.3307 -246.995 138.395 -12.4625 -79.1162 -351.678 -230.75 -404.464 PRESSAVG: 46997000 -31.7163 9.124 53.5573 9.124 35.514 -8.80675 53.5573 -8.80675 -3.41273 GPRESSAVG: 46997000 -32.3025 9.51157 54.3105 9.58 35.1463 -7.75687 53.0181 -8.38232 -2.38805 TIMING: 46997000 CPU: 52237.1, 0.00893567/step Wall: 52237.1, 0.00893567/step, 7.45384 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46997000 1903.0166 10302.7940 6890.3785 100.6525 -67569.5334 -599.5374 0.0000 0.0000 22029.9085 -26942.3207 311.3158 -48972.2293 -26770.5187 311.4030 -224.0564 -198.9917 310593.4671 0.1283 0.1519 LDB: ============= START OF LOAD BALANCING ============== 52241.7 LDB: ============== END OF LOAD BALANCING =============== 52241.7 LDB: =============== DONE WITH MIGRATION ================ 52241.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52242.1 LDB: Largest compute 280 load 0.038199 is 12.7% of average load 0.301793 LDB: Average compute 0.011361 is 3.8% of average load 0.301793 LDB: TIME 52242.1 LOAD: AVG 0.301793 MAX 0.331822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52242.1 LOAD: AVG 0.301793 MAX 0.331822 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52242.1 LOAD: AVG 0.301793 MAX 0.319238 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52242.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52242.1 PRESSURE: 46997500 270.153 21.0897 -29.6941 21.0897 -133.145 62.4792 -29.6941 62.4792 -48.2057 GPRESSURE: 46997500 203.027 17.5231 -30.835 190.004 42.0271 94.9106 -82.6293 151.21 -138.966 PRESSAVG: 46997500 -52.7375 23.3062 60.8048 23.3062 -31.2547 -0.317232 60.8048 -0.317232 22.1635 GPRESSAVG: 46997500 -53.4447 22.7927 60.4299 23.0822 -30.6856 -0.503789 60.2571 1.59895 21.7894 TIMING: 46997500 CPU: 52241.6, 0.00898663/step Wall: 52241.6, 0.00898663/step, 7.4951 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46997500 1899.4094 10423.9658 6871.5143 90.9056 -67579.7587 -770.7889 0.0000 0.0000 22052.9875 -27011.7649 311.6419 -49064.7524 -26838.7064 310.3897 29.6009 35.3629 311291.4912 -20.6096 -20.7803 PRESSURE: 46998000 213.02 80.8908 -46.81 80.8908 -280.708 -306.624 -46.81 -306.624 314.102 GPRESSURE: 46998000 79.5084 -123.396 -263.543 -0.99435 -83.4329 -187.358 -139.841 -172.843 312.25 PRESSAVG: 46998000 -53.7062 34.2812 30.6922 34.2812 9.40487 22.0884 30.6922 22.0884 -37.3536 GPRESSAVG: 46998000 -54.4407 33.7527 29.2699 33.4972 10.1507 21.2765 31.5134 20.4948 -38.5137 TIMING: 46998000 CPU: 52246, 0.00890846/step Wall: 52246, 0.00890846/step, 7.42866 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46998000 1821.4670 10223.8288 6977.0916 90.1853 -67329.4078 -791.6300 0.0000 0.0000 21975.7179 -27032.7473 310.5500 -49008.4652 -26862.6748 309.6822 82.1378 102.7753 311201.1798 -27.2183 -27.6012 PRESSURE: 46998500 -363.73 -192.396 -74.6251 -192.396 214.303 38.4497 -74.6251 38.4497 697.64 GPRESSURE: 46998500 -279.09 -218.753 -102.228 -279.439 170.058 -11.7664 -323.343 -129.829 646.135 PRESSAVG: 46998500 47.416 57.0543 -44.9288 57.0543 -2.80395 -4.11976 -44.9288 -4.11976 32.0578 GPRESSAVG: 46998500 46.8499 56.0999 -45.9532 56.7518 -1.91047 -3.59904 -44.1523 -5.25915 33.066 TIMING: 46998500 CPU: 52250.5, 0.00896156/step Wall: 52250.5, 0.00896156/step, 7.4717 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46998500 1866.8631 10420.9271 6848.4571 88.9314 -67613.0796 -670.0072 0.0000 0.0000 21931.3507 -27126.5574 309.9230 -49057.9081 -26955.6475 310.1143 182.7376 179.0343 310985.4467 25.5566 26.0018 LDB: ============= START OF LOAD BALANCING ============== 52256 LDB: ============== END OF LOAD BALANCING =============== 52256 LDB: =============== DONE WITH MIGRATION ================ 52256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52256.4 LDB: Largest compute 114 load 0.039369 is 13.0% of average load 0.301787 LDB: Average compute 0.011372 is 3.8% of average load 0.301787 LDB: TIME 52256.4 LOAD: AVG 0.301787 MAX 0.323819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52256.4 LOAD: AVG 0.301787 MAX 0.323819 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52256.4 LOAD: AVG 0.301787 MAX 0.319881 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52256.4 LDB: =============== DONE WITH MIGRATION ================ 52256.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 46999000 -75.2467 -77.4389 -30.3979 -77.4389 104.299 -363.099 -30.3979 -363.099 505.628 GPRESSURE: 46999000 -20.5605 -36.1159 -145.317 146.421 -42.8815 -226.249 -76.5555 -306.996 688.37 PRESSAVG: 46999000 -31.9587 14.5767 -11.8731 14.5767 1.49284 -10.4092 -11.8731 -10.4092 6.66541 GPRESSAVG: 46999000 -30.7676 12.7141 -8.77885 13.9838 -0.445579 -13.7458 -12.5608 -6.70443 7.06373 TIMING: 46999000 CPU: 52255, 0.00892564/step Wall: 52255, 0.00892564/step, 7.44051 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46999000 1905.5803 10145.3373 6879.6908 86.9534 -67599.1555 -685.4730 0.0000 0.0000 21985.0301 -27282.0366 310.6816 -49267.0667 -27107.1079 310.1164 178.2269 208.3092 310715.9857 -7.9335 -8.0498 PRESSURE: 46999500 85.263 107.188 225.047 107.188 -21.8416 80.1646 225.047 80.1646 130.015 GPRESSURE: 46999500 236.272 -91.015 63.7441 27.4721 -73.8522 92.5389 94.5887 -34.2107 56.8156 PRESSAVG: 46999500 -6.56037 -3.3236 34.4688 -3.3236 -20.4987 3.03864 34.4688 3.03864 -3.60628 GPRESSAVG: 46999500 -8.49212 -1.22787 34.1251 -3.4616 -18.828 2.5763 32.5568 1.43005 -3.25321 TIMING: 46999500 CPU: 52259.4, 0.00894812/step Wall: 52259.4, 0.00894812/step, 7.45801 hours remaining, 3762.992188 MB of memory in use. ENERGY: 46999500 1881.6999 10434.8257 6902.9045 84.5015 -67881.5437 -448.9753 0.0000 0.0000 21841.3298 -27185.2575 308.6509 -49026.5873 -27013.4020 310.0470 64.4789 73.0784 311245.8028 -10.2218 -10.1911 WRITING COORDINATES TO DCD FILE AT STEP 47000000 WRITING COORDINATES TO RESTART FILE AT STEP 47000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47000000 61.8396 21.0793 -115.653 21.0793 -1.85409 -554.497 -115.653 -554.497 -260.958 GPRESSURE: 47000000 48.2503 -124.459 -330.548 -74.3846 -77.3507 -480.999 50.7894 -301.58 -120.411 PRESSAVG: 47000000 41.5939 16.8853 53.4383 16.8853 -17.2085 15.6847 53.4383 15.6847 35.0261 GPRESSAVG: 47000000 39.9104 16.1637 53.8788 17.5566 -18.5523 14.8552 56.6994 15.371 34.6844 TIMING: 47000000 CPU: 52263.9, 0.00900154/step Wall: 52263.9, 0.00900154/step, 7.50129 hours remaining, 3762.992188 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: 47000000 1896.4905 10333.2473 6851.6911 81.9710 -68052.9381 -504.4949 0.0000 0.0000 21930.0431 -27463.9900 309.9045 -49394.0330 -27285.5822 309.2711 -66.9908 -49.8372 310867.5467 19.8038 18.6808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000000 PRESSURE: 47000500 916.448 156.469 -139.131 156.469 142.417 237.79 -139.131 237.79 483.962 GPRESSURE: 47000500 657.826 129.852 -138.86 117.506 263.161 130.235 -243.88 229.669 624.39 PRESSAVG: 47000500 77.6705 46.0393 22.8611 46.0393 20.0034 3.57593 22.8611 3.57593 28.0315 GPRESSAVG: 47000500 79.136 45.3329 21.6992 45.1626 19.2031 5.03296 19.7757 5.20032 27.5712 TIMING: 47000500 CPU: 52268.4, 0.00898079/step Wall: 52268.4, 0.00898079/step, 7.48275 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47000500 1855.5376 10409.3170 6902.3306 84.0145 -67766.2533 -616.6032 0.0000 0.0000 21943.1509 -27188.5059 310.0897 -49131.6568 -27023.0593 309.3954 514.2760 515.1256 311121.1677 41.9018 41.9701 LDB: ============= START OF LOAD BALANCING ============== 52270.4 LDB: ============== END OF LOAD BALANCING =============== 52270.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52270.4 LDB: ============= START OF LOAD BALANCING ============== 52270.7 LDB: Largest compute 2542 load 0.040334 is 13.4% of average load 0.301249 LDB: Average compute 0.011358 is 3.8% of average load 0.301249 LDB: TIME 52270.7 LOAD: AVG 0.301249 MAX 0.324914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52270.8 LOAD: AVG 0.301249 MAX 0.324914 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52270.8 LOAD: AVG 0.301249 MAX 0.319174 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52270.8 LDB: =============== DONE WITH MIGRATION ================ 52270.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47001000 260.62 -33.2091 260.545 -33.2091 -533.062 -76.8522 260.545 -76.8522 432.303 GPRESSURE: 47001000 147.086 -82.8236 340.287 22.6542 -438.524 -18.6202 80.3581 -77.4199 566.741 PRESSAVG: 47001000 20.9998 -7.66186 27.3242 -7.66186 -54.2629 28.2866 27.3242 28.2866 15.7563 GPRESSAVG: 47001000 20.407 -7.2353 29.1858 -7.62819 -53.1682 26.7133 27.3184 30.4002 16.3961 TIMING: 47001000 CPU: 52272.9, 0.00898602/step Wall: 52272.9, 0.00898602/step, 7.48585 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47001000 1838.2279 10329.9194 6916.4316 79.3429 -68024.4801 -466.2428 0.0000 0.0000 21855.0018 -27471.7993 308.8441 -49326.8011 -27300.9076 309.5716 53.2872 91.7675 311042.0934 -5.8356 -5.4550 PRESSURE: 47001500 -352.77 -29.0908 -100.027 -29.0908 -149.892 -37.3418 -100.027 -37.3418 -410.93 GPRESSURE: 47001500 -389.233 -59.6105 106.627 -33.161 -150.94 119.492 -279.841 12.7279 -346.166 PRESSAVG: 47001500 14.2506 -111.213 -7.77669 -111.213 20.6124 -21.5502 -7.77669 -21.5502 14.9809 GPRESSAVG: 47001500 14.7354 -113.06 -7.79949 -108.375 20.5354 -19.4059 -7.53708 -20.5939 14.8616 TIMING: 47001500 CPU: 52277.4, 0.00893195/step Wall: 52277.4, 0.00893195/step, 7.43957 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47001500 1897.3151 10415.3805 6942.7839 72.5524 -67864.0249 -799.1542 0.0000 0.0000 21880.4414 -27454.7058 309.2036 -49335.1472 -27278.7528 308.9714 -304.5308 -295.4462 309927.4875 16.6146 16.7108 PRESSURE: 47002000 231.526 -209.83 308.099 -209.83 -188.776 355.984 308.099 355.984 220.529 GPRESSURE: 47002000 152.89 -259.093 278.305 -295.315 -135.868 362.295 263.406 140.464 286.223 PRESSAVG: 47002000 73.2023 -10.8042 24.0891 -10.8042 -38.2175 29.404 24.0891 29.404 0.0118977 GPRESSAVG: 47002000 73.2053 -11.4232 22.0031 -12.8142 -38.3652 30.1983 24.964 25.9102 -0.578439 TIMING: 47002000 CPU: 52281.9, 0.00898547/step Wall: 52281.9, 0.00898547/step, 7.4829 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47002000 1816.1571 10295.4171 6852.7085 82.7930 -67657.2599 -795.8985 0.0000 0.0000 21864.8210 -27541.2618 308.9828 -49406.0828 -27368.2333 308.9823 87.7597 101.0819 311506.1398 11.6656 11.4206 LDB: ============= START OF LOAD BALANCING ============== 52284.7 LDB: ============== END OF LOAD BALANCING =============== 52284.7 LDB: =============== DONE WITH MIGRATION ================ 52284.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52285.1 LDB: Largest compute 2542 load 0.038579 is 12.9% of average load 0.299209 LDB: Average compute 0.011297 is 3.8% of average load 0.299209 LDB: TIME 52285.1 LOAD: AVG 0.299209 MAX 0.322767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52285.1 LOAD: AVG 0.299209 MAX 0.322767 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52285.1 LOAD: AVG 0.299209 MAX 0.317136 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52285.1 LDB: =============== DONE WITH MIGRATION ================ 52285.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47002500 -203.633 -409.362 -25.7862 -409.362 68.9213 262.703 -25.7862 262.703 726.17 GPRESSURE: 47002500 -83.8406 -263.46 48.0322 -301.74 155.612 197.231 -218.223 148.012 586.906 PRESSAVG: 47002500 -24.2685 -42.3716 41.4554 -42.3716 35.3654 38.8097 41.4554 38.8097 -37.3133 GPRESSAVG: 47002500 -24.6783 -40.8186 41.7791 -46.9732 34.2404 37.31 42.9138 38.9297 -37.9937 TIMING: 47002500 CPU: 52286.4, 0.00896198/step Wall: 52286.4, 0.00896198/step, 7.46209 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47002500 1890.5756 10190.8480 6866.5988 70.8792 -68317.6458 -316.3426 0.0000 0.0000 21859.4900 -27755.5967 308.9075 -49615.0867 -27587.9801 307.8730 197.1528 219.5589 311250.5050 -8.7388 -9.4772 PRESSURE: 47003000 -800.977 -33.5463 -87.2233 -33.5463 91.6945 -114.984 -87.2233 -114.984 -748.065 GPRESSURE: 47003000 -816.42 102.623 -39.7627 -65.9035 52.3698 -102.94 -148.215 113.673 -594.057 PRESSAVG: 47003000 -23.1932 33.1153 -70.1994 33.1153 29.8762 -27.4429 -70.1994 -27.4429 -3.11446 GPRESSAVG: 47003000 -23.4522 31.4622 -69.5608 33.0996 29.2198 -28.8814 -69.8963 -27.0278 -1.97286 TIMING: 47003000 CPU: 52290.8, 0.00895391/step Wall: 52290.8, 0.00895391/step, 7.45413 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47003000 1820.8478 10229.9006 6874.0257 88.0357 -67793.8878 -712.3766 0.0000 0.0000 21885.0904 -27608.3642 309.2693 -49493.4546 -27433.6927 306.6428 -485.7827 -452.7022 310139.9484 1.1895 1.2649 PRESSURE: 47003500 618.532 138.687 -415.903 138.687 -221.227 145.525 -415.903 145.525 322.044 GPRESSURE: 47003500 477.765 97.8883 -489.188 217.244 -53.9784 243.233 -483.425 64.3751 296.948 PRESSAVG: 47003500 35.2646 20.369 -54.8428 20.369 11.9707 -35.397 -54.8428 -35.397 -34.339 GPRESSAVG: 47003500 34.1328 19.5339 -55.074 21.2739 13.888 -33.9215 -54.7271 -35.179 -33.2214 TIMING: 47003500 CPU: 52295.3, 0.008989/step Wall: 52295.3, 0.008989/step, 7.48209 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47003500 1878.7485 10310.1267 6865.6316 90.8466 -67878.2523 -654.3847 0.0000 0.0000 21842.5671 -27544.7164 308.6683 -49387.2834 -27375.5834 308.5365 239.7830 240.2449 309442.6451 4.2988 4.9331 LDB: ============= START OF LOAD BALANCING ============== 52299.1 LDB: ============== END OF LOAD BALANCING =============== 52299.1 LDB: =============== DONE WITH MIGRATION ================ 52299.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52299.4 LDB: Largest compute 2530 load 0.037740 is 12.6% of average load 0.299534 LDB: Average compute 0.011343 is 3.8% of average load 0.299534 LDB: TIME 52299.4 LOAD: AVG 0.299534 MAX 0.320615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52299.4 LOAD: AVG 0.299534 MAX 0.320615 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52299.4 LOAD: AVG 0.299534 MAX 0.317304 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52299.5 LDB: =============== DONE WITH MIGRATION ================ 52299.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47004000 -537.884 -123.009 227.022 -123.009 -236.767 -364.305 227.022 -364.305 -373.134 GPRESSURE: 47004000 -459.463 -187.081 69.4248 83.7551 -277.392 -370.314 258.928 -318.542 -404.461 PRESSAVG: 47004000 7.88384 -9.26867 -96.4472 -9.26867 -37.0037 -10.3769 -96.4472 -10.3769 -14.276 GPRESSAVG: 47004000 7.67337 -9.62798 -95.4117 -8.93393 -36.2149 -11.0183 -95.0924 -9.65714 -13.4446 TIMING: 47004000 CPU: 52299.8, 0.00897869/step Wall: 52299.8, 0.00897869/step, 7.47227 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47004000 1868.8852 10309.4607 6898.1430 84.3117 -67670.0318 -611.8844 0.0000 0.0000 21971.2336 -27149.8819 310.4866 -49121.1155 -26977.3040 309.7332 -382.5951 -380.4387 312443.4782 -14.4653 -13.9954 PRESSURE: 47004500 367.206 115.59 364.003 115.59 73.324 14.3285 364.003 14.3285 -165.339 GPRESSURE: 47004500 361.203 -77.526 399.067 85.6288 46.7076 -8.39877 288.321 74.1421 -71.8183 PRESSAVG: 47004500 13.6291 -28.2517 18.6398 -28.2517 -52.2624 6.58558 18.6398 6.58558 17.4837 GPRESSAVG: 47004500 11.8769 -25.5422 18.3214 -30.9188 -53.241 6.02352 18.0727 3.17569 18.4096 TIMING: 47004500 CPU: 52304.3, 0.0089111/step Wall: 52304.3, 0.00891111/step, 7.41478 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47004500 1874.4916 10251.8571 6886.5509 94.7107 -67581.2277 -798.7616 0.0000 0.0000 21862.0877 -27410.2913 308.9442 -49272.3790 -27233.1163 310.2511 91.7301 112.0308 311736.6322 -7.0499 -7.6515 WRITING COORDINATES TO DCD FILE AT STEP 47005000 WRITING COORDINATES TO RESTART FILE AT STEP 47005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47005000 -205.566 135.966 -37.4914 135.966 -238.579 45.8522 -37.4914 45.8522 667.922 GPRESSURE: 47005000 -63.552 42.0723 -96.0626 248.504 -256.85 80.1394 92.0649 33.3575 646.381 PRESSAVG: 47005000 39.7006 24.0281 20.699 24.0281 18.8707 -92.568 20.699 -92.568 -15.3901 GPRESSAVG: 47005000 42.5363 24.031 20.4786 25.7151 18.9702 -92.2654 19.6384 -90.5479 -16.0127 TIMING: 47005000 CPU: 52308.8, 0.00895923/step Wall: 52308.8, 0.00895923/step, 7.45358 hours remaining, 3762.992188 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: 47005000 1848.8931 10288.9922 6878.5287 85.2262 -67902.0469 -639.2491 0.0000 0.0000 21979.0879 -27460.5678 310.5976 -49439.6558 -27286.8303 309.1902 74.5924 108.6594 310706.7679 14.3937 15.1646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47005000 LDB: ============= START OF LOAD BALANCING ============== 52313.4 LDB: ============== END OF LOAD BALANCING =============== 52313.4 LDB: =============== DONE WITH MIGRATION ================ 52313.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52313.7 LDB: Largest compute 2542 load 0.038096 is 12.7% of average load 0.300023 LDB: Average compute 0.011338 is 3.8% of average load 0.300023 LDB: TIME 52313.8 LOAD: AVG 0.300023 MAX 0.328896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52313.8 LOAD: AVG 0.300023 MAX 0.328896 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52313.8 LOAD: AVG 0.300023 MAX 0.318016 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52313.8 LDB: =============== DONE WITH MIGRATION ================ 52313.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47005500 427.354 118.409 305.77 118.409 -161.51 193.265 305.77 193.265 -245.529 GPRESSURE: 47005500 292.362 252.176 205.268 30.2671 -106.946 182.248 147.188 -99.904 -110.501 PRESSAVG: 47005500 27.3749 28.1585 -15.4031 28.1585 -3.37458 -31.0633 -15.4031 -31.0633 -7.2856 GPRESSAVG: 47005500 26.4047 28.4233 -16.0741 28.4602 -3.95967 -31.8359 -14.5768 -30.8754 -5.86823 TIMING: 47005500 CPU: 52313.3, 0.00897248/step Wall: 52313.3, 0.00897247/step, 7.46335 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47005500 1895.4717 10476.9638 6867.5895 73.1593 -67658.2951 -808.5111 0.0000 0.0000 21949.6805 -27203.9414 310.1820 -49153.6219 -27040.3478 308.9081 6.7718 24.9714 309295.2584 5.5716 5.5256 PRESSURE: 47006000 352.331 61.4437 483.738 61.4437 335.289 250.442 483.738 250.442 309.494 GPRESSURE: 47006000 267.299 138.264 335.377 -143.975 387.036 237.482 550.669 210.499 381.619 PRESSAVG: 47006000 -4.25185 -13.6145 30.3447 -13.6145 -12.2081 -22.8686 30.3447 -22.8686 -21.3492 GPRESSAVG: 47006000 -3.97046 -14.398 28.679 -14.1381 -11.7946 -23.847 30.9102 -21.4333 -21.3204 TIMING: 47006000 CPU: 52317.7, 0.00892775/step Wall: 52317.7, 0.00892775/step, 7.42491 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47006000 1890.2163 10368.1501 6859.7155 78.1890 -67914.6709 -576.1333 0.0000 0.0000 22075.3076 -27219.2257 311.9573 -49294.5333 -27038.7488 310.8815 332.3713 345.3178 310098.5824 -12.6031 -12.3618 PRESSURE: 47006500 -89.2165 313.35 -205.147 313.35 71.563 -213.771 -205.147 -213.771 667.192 GPRESSURE: 47006500 -84.3537 256.746 -34.507 -56.5569 89.9402 -319.781 166.531 -165.993 693.87 PRESSAVG: 47006500 53.6437 14.6015 -15.5968 14.6015 -33.5814 -79.3399 -15.5968 -79.3399 5.58469 GPRESSAVG: 47006500 53.6095 15.2998 -16.5875 12.5528 -34.0231 -80.9331 -15.61 -81.0363 5.47577 TIMING: 47006500 CPU: 52322.2, 0.00887854/step Wall: 52322.2, 0.00887854/step, 7.38275 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47006500 1827.8866 10302.9450 6887.5952 84.1436 -68067.3177 -450.2934 0.0000 0.0000 22141.0704 -27273.9704 312.8866 -49415.0408 -27100.7054 311.4825 216.5128 233.1522 310124.4641 8.5490 8.3541 LDB: ============= START OF LOAD BALANCING ============== 52327.7 LDB: ============== END OF LOAD BALANCING =============== 52327.7 LDB: =============== DONE WITH MIGRATION ================ 52327.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52328 LDB: Largest compute 83 load 0.036788 is 12.2% of average load 0.301719 LDB: Average compute 0.011372 is 3.8% of average load 0.301719 LDB: TIME 52328 LOAD: AVG 0.301719 MAX 0.326008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52328 LOAD: AVG 0.301719 MAX 0.326008 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52328 LOAD: AVG 0.301719 MAX 0.318838 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52328 LDB: =============== DONE WITH MIGRATION ================ 52328 Info: useSync: 1 useProxySync: 0 PRESSURE: 47007000 367.566 -164.93 66.1393 -164.93 411.817 459.89 66.1393 459.89 101.495 GPRESSURE: 47007000 387.663 -40.2722 30.4935 -120.299 284.945 368.747 -31.3796 386.135 248.084 PRESSAVG: 47007000 11.986 27.0595 -0.319648 27.0595 53.5562 -7.46527 -0.319648 -7.46527 -20.7235 GPRESSAVG: 47007000 10.3046 28.0341 0.793736 27.1555 52.6881 -5.86763 -1.43113 -5.89529 -21.3171 TIMING: 47007000 CPU: 52326.6, 0.00897071/step Wall: 52326.6, 0.0089707/step, 7.45814 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47007000 1898.3097 10462.2634 6884.2680 88.7679 -67910.8197 -456.1865 0.0000 0.0000 22056.4720 -26976.9252 311.6911 -49033.3973 -26795.0838 311.0863 293.6262 306.8970 310165.9051 14.9396 13.8919 PRESSURE: 47007500 -160.838 -22.8962 117.414 -22.8962 14.6048 -377.336 117.414 -377.336 -400.517 GPRESSURE: 47007500 -96.8511 -82.7318 156.064 -25.372 26.4221 -292.6 185.179 -469.027 -400.37 PRESSAVG: 47007500 -2.10176 -6.99695 -48.3033 -6.99695 83.0091 -19.8453 -48.3033 -19.8453 -4.98178 GPRESSAVG: 47007500 -3.91265 -7.69477 -48.636 -6.95627 81.2047 -22.4451 -49.4606 -19.7665 -4.47047 TIMING: 47007500 CPU: 52331.1, 0.00889025/step Wall: 52331.1, 0.00889025/step, 7.39002 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47007500 1868.6249 10446.0725 6877.1463 75.7050 -67673.9782 -711.7270 0.0000 0.0000 21952.6730 -27165.4835 310.2243 -49118.1565 -26985.9173 310.9922 -182.2502 -156.9330 311580.7081 25.3085 24.2739 PRESSURE: 47008000 -169.002 -32.8807 192.518 -32.8807 -335.46 -231.882 192.518 -231.882 -600.288 GPRESSURE: 47008000 -201.143 -38.1476 184.979 78.7056 -277.074 -148.594 7.36618 -349.861 -605.307 PRESSAVG: 47008000 11.9441 -43.0043 3.49748 -43.0043 -39.7196 5.74839 3.49748 5.74839 58.0068 GPRESSAVG: 47008000 12.8056 -41.3681 5.56373 -43.8784 -39.8539 5.43304 3.01219 4.14675 58.5038 TIMING: 47008000 CPU: 52335.5, 0.00887509/step Wall: 52335.5, 0.00887509/step, 7.37619 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47008000 1875.5806 10465.1397 6860.7004 86.7571 -67738.0853 -760.3726 0.0000 0.0000 22096.0748 -27114.2054 312.2508 -49210.2801 -26942.8432 310.5807 -368.2502 -361.1746 311701.5929 10.0771 10.4852 PRESSURE: 47008500 -722.602 -7.13195 -197.346 -7.13195 -464.485 -167.468 -197.346 -167.468 -304.311 GPRESSURE: 47008500 -839.987 -40.5486 -128.32 47.6649 -326.249 -200.323 -270.168 83.261 -220.15 PRESSAVG: 47008500 24.3367 39.019 -89.908 39.019 7.31859 -49.8858 -89.908 -49.8858 -2.52581 GPRESSAVG: 47008500 23.9398 37.7295 -90.5208 36.7375 5.3791 -49.9529 -92.3766 -48.7271 -4.6324 TIMING: 47008500 CPU: 52340, 0.00890119/step Wall: 52340, 0.00890119/step, 7.39665 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47008500 1842.4547 10352.7355 6868.8473 79.7715 -67751.7575 -600.6450 0.0000 0.0000 21987.0653 -27221.5282 310.7103 -49208.5935 -27045.9113 310.8119 -497.1329 -462.1287 311120.0787 9.7098 8.2288 LDB: ============= START OF LOAD BALANCING ============== 52341.9 LDB: ============== END OF LOAD BALANCING =============== 52341.9 LDB: =============== DONE WITH MIGRATION ================ 52341.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52342.3 LDB: Largest compute 2467 load 0.036851 is 12.2% of average load 0.300935 LDB: Average compute 0.011360 is 3.8% of average load 0.300935 LDB: TIME 52342.3 LOAD: AVG 0.300935 MAX 0.321769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52342.3 LOAD: AVG 0.300935 MAX 0.321769 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52342.3 LOAD: AVG 0.300935 MAX 0.318911 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52342.3 LDB: =============== DONE WITH MIGRATION ================ 52342.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47009000 32.0654 47.2867 29.72 47.2867 -80.6078 -137.054 29.72 -137.054 -411.135 GPRESSURE: 47009000 -43.1572 -23.2675 159.078 247.539 -83.1308 159.422 219.958 -85.691 -326.369 PRESSAVG: 47009000 64.0712 -28.8214 -64.2552 -28.8214 -18.8729 -51.9549 -64.2552 -51.9549 24.0144 GPRESSAVG: 47009000 64.8858 -29.3743 -65.549 -29.0064 -19.1143 -50.9353 -60.7004 -51.8828 24.9168 TIMING: 47009000 CPU: 52344.4, 0.00887709/step Wall: 52344.4, 0.00887709/step, 7.37538 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47009000 1885.0288 10365.1113 6906.2545 93.3994 -67624.5108 -653.2268 0.0000 0.0000 21978.0614 -27049.8823 310.5831 -49027.9437 -26870.2505 310.0667 -153.2259 -150.8856 311974.2628 23.0709 23.5628 PRESSURE: 47009500 537.164 -298.696 164.43 -298.696 -213.298 295.892 164.43 295.892 244.504 GPRESSURE: 47009500 556.606 -190.538 318.193 -232.842 -266.559 304.236 220.348 237.466 366.961 PRESSAVG: 47009500 40.8501 44.5036 -22.4909 44.5036 -91.4413 -12.3498 -22.4909 -12.3498 28.5314 GPRESSAVG: 47009500 41.9957 43.5042 -23.5166 48.2358 -92.1747 -11.8869 -22.6365 -12.3148 28.4675 TIMING: 47009500 CPU: 52348.9, 0.00893264/step Wall: 52348.9, 0.00893264/step, 7.4203 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47009500 1875.7604 10479.6320 6917.1031 79.4699 -67580.6190 -571.3679 0.0000 0.0000 22047.0701 -26752.9514 311.5583 -48800.0215 -26577.6067 311.1162 189.4567 219.0027 310655.2165 -7.3533 -7.2372 WRITING COORDINATES TO DCD FILE AT STEP 47010000 WRITING COORDINATES TO RESTART FILE AT STEP 47010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47010000 122.104 110.26 152.47 110.26 -79.1866 136.321 152.47 136.321 394.038 GPRESSURE: 47010000 142.309 9.32126 191.661 107.549 43.006 53.4979 101.292 7.36462 265.048 PRESSAVG: 47010000 36.8597 16.3828 -25.863 16.3828 -32.6195 -73.6066 -25.863 -73.6066 -22.6046 GPRESSAVG: 47010000 38.4748 16.3289 -24.651 15.7938 -33.4873 -72.9686 -26.5873 -73.6841 -22.8779 TIMING: 47010000 CPU: 52353.4, 0.00895315/step Wall: 52353.4, 0.00895315/step, 7.43609 hours remaining, 3762.992188 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: 47010000 1816.8904 10463.1031 6900.7908 78.6731 -67529.0424 -769.0061 0.0000 0.0000 22128.2087 -26910.3822 312.7049 -49038.5910 -26733.2314 311.7313 145.6517 150.1209 312158.4128 -6.1215 -5.9634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47010000 LDB: ============= START OF LOAD BALANCING ============== 52356.2 LDB: ============== END OF LOAD BALANCING =============== 52356.2 LDB: =============== DONE WITH MIGRATION ================ 52356.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52356.6 LDB: Largest compute 2559 load 0.037005 is 12.3% of average load 0.300609 LDB: Average compute 0.011377 is 3.8% of average load 0.300609 LDB: TIME 52356.6 LOAD: AVG 0.300609 MAX 0.326474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52356.6 LOAD: AVG 0.300609 MAX 0.326474 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52356.6 LOAD: AVG 0.300609 MAX 0.318523 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52356.6 LDB: =============== DONE WITH MIGRATION ================ 52356.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47010500 211.017 -361.902 -310.493 -361.902 -296.395 -6.77587 -310.493 -6.77587 102.802 GPRESSURE: 47010500 164.458 -221.321 -126.844 11.1522 -149.709 -20.7935 -235.781 181.809 14.8189 PRESSAVG: 47010500 -7.18988 -75.197 -57.8472 -75.197 -2.54514 5.8875 -57.8472 5.8875 -14.485 GPRESSAVG: 47010500 -8.93621 -76.1533 -59.2558 -74.1925 -1.51247 5.35262 -54.3678 6.6582 -12.8192 TIMING: 47010500 CPU: 52357.9, 0.00899295/step Wall: 52357.9, 0.00899295/step, 7.46789 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47010500 1872.1045 10300.4250 6897.2211 90.5867 -67521.9584 -774.8626 0.0000 0.0000 21979.2521 -27157.2315 310.5999 -49136.4836 -26984.7790 311.8886 5.8080 9.8561 309984.8852 -8.0733 -7.7560 PRESSURE: 47011000 148.754 40.941 -74.3841 40.941 400.347 39.0858 -74.3841 39.0858 209.515 GPRESSURE: 47011000 44.2384 28.2228 -75.2792 -90.9578 383.763 31.3559 163.299 264.533 394.517 PRESSAVG: 47011000 6.14697 1.70706 -60.2586 1.70706 20.8196 -14.9353 -60.2586 -14.9353 17.8107 GPRESSAVG: 47011000 6.18962 0.184271 -60.1399 0.116448 20.7087 -14.6331 -60.1412 -13.9974 16.7368 TIMING: 47011000 CPU: 52362.3, 0.00897911/step Wall: 52362.3, 0.00897911/step, 7.45515 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47011000 1849.7662 10343.1222 6846.7187 82.3294 -67795.0545 -657.3719 0.0000 0.0000 21825.4608 -27505.0292 308.4266 -49330.4900 -27337.4763 309.7487 252.8720 274.1729 310404.1478 14.9258 14.5450 PRESSURE: 47011500 -344.109 18.2914 264.528 18.2914 -113.795 -207.53 264.528 -207.53 -29.7962 GPRESSURE: 47011500 -406.531 156.737 337.033 -105.652 -29.6145 -126.045 133.349 -218.336 10.8101 PRESSAVG: 47011500 5.5615 -8.10646 -59.7016 -8.10646 -8.60142 -22.4572 -59.7016 -22.4572 -27.201 GPRESSAVG: 47011500 7.24537 -8.23882 -60.8024 -5.49411 -9.30506 -22.1321 -58.5794 -25.4886 -26.7876 TIMING: 47011500 CPU: 52366.8, 0.00890605/step Wall: 52366.8, 0.00890605/step, 7.39326 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47011500 1851.4252 10427.9879 6840.0258 72.5638 -67729.1087 -682.4637 0.0000 0.0000 22053.8429 -27165.7268 311.6540 -49219.5698 -26993.1576 309.8873 -162.5669 -141.7783 311104.0336 -10.0803 -9.6158 LDB: ============= START OF LOAD BALANCING ============== 52370.5 LDB: ============== END OF LOAD BALANCING =============== 52370.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52370.5 LDB: ============= START OF LOAD BALANCING ============== 52370.9 LDB: Largest compute 2450 load 0.038548 is 12.8% of average load 0.301650 LDB: Average compute 0.011384 is 3.8% of average load 0.301650 LDB: TIME 52370.9 LOAD: AVG 0.30165 MAX 0.322133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52370.9 LOAD: AVG 0.30165 MAX 0.322133 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52370.9 LOAD: AVG 0.30165 MAX 0.318624 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52370.9 LDB: =============== DONE WITH MIGRATION ================ 52370.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47012000 -568.406 229.779 71.7645 229.779 -113.925 294.022 71.7645 294.022 -567.838 GPRESSURE: 47012000 -522.048 13.8401 -116.225 263.241 -235.193 245.156 -64.9929 212.193 -500.999 PRESSAVG: 47012000 -17.7537 -2.33322 -60.6738 -2.33322 -10.6446 -6.00208 -60.6738 -6.00208 9.72537 GPRESSAVG: 47012000 -18.7514 -6.3873 -59.6576 -3.65991 -11.5868 -8.3046 -64.6901 -5.2514 9.9577 TIMING: 47012000 CPU: 52371.3, 0.00895624/step Wall: 52371.3, 0.00895624/step, 7.43368 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47012000 1891.1215 10413.9567 6884.7619 83.8105 -67983.2486 -576.2340 0.0000 0.0000 22073.6037 -27212.2283 311.9332 -49285.8320 -27035.2134 310.5422 -416.7234 -419.4131 309566.5930 -6.2243 -6.7935 PRESSURE: 47012500 -569.743 -46.7418 369.84 -46.7418 -634.505 211.608 369.84 211.608 292.281 GPRESSURE: 47012500 -532.237 -31.8954 166.705 -3.71854 -589.057 226.067 449.794 209.121 239.632 PRESSAVG: 47012500 -23.1903 -0.556078 15.4057 -0.556078 -0.663512 67.3201 15.4057 67.3201 -2.74185 GPRESSAVG: 47012500 -23.9132 0.415305 13.3064 0.920912 -0.328074 70.3427 17.5088 66.8725 -3.69351 TIMING: 47012500 CPU: 52375.7, 0.008953/step Wall: 52375.7, 0.008953/step, 7.42974 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47012500 1876.5066 10292.6467 6883.5156 83.0143 -67815.5348 -530.1080 0.0000 0.0000 21797.8360 -27412.1236 308.0362 -49209.9596 -27246.4730 310.4515 -303.9890 -293.8875 311151.1722 -8.8652 -9.3116 PRESSURE: 47013000 242.86 -60.2901 -56.9973 -60.2901 -63.1312 172.978 -56.9973 172.978 -606.708 GPRESSURE: 47013000 170.062 91.9635 17.2777 48.5262 -37.0446 136.5 25.1656 123.334 -505.733 PRESSAVG: 47013000 -0.343062 53.112 -15.5227 53.112 -20.8589 0.993752 -15.5227 0.993752 -7.46213 GPRESSAVG: 47013000 0.886443 52.48 -14.4186 53.5393 -19.9009 2.68607 -16.0716 -1.5125 -6.24851 TIMING: 47013000 CPU: 52380.2, 0.00889761/step Wall: 52380.2, 0.00889761/step, 7.38254 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47013000 1875.6702 10275.0579 6871.5214 84.2646 -67543.4231 -785.6902 0.0000 0.0000 21983.1702 -27239.4290 310.6553 -49222.5992 -27065.6032 309.4369 -142.3264 -124.2384 311464.2883 -9.5547 -8.4210 LDB: ============= START OF LOAD BALANCING ============== 52384.8 LDB: ============== END OF LOAD BALANCING =============== 52384.8 LDB: =============== DONE WITH MIGRATION ================ 52384.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52385.2 LDB: Largest compute 2542 load 0.036463 is 12.1% of average load 0.300819 LDB: Average compute 0.011397 is 3.8% of average load 0.300819 LDB: TIME 52385.2 LOAD: AVG 0.300819 MAX 0.323737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52385.2 LOAD: AVG 0.300819 MAX 0.323737 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52385.2 LOAD: AVG 0.300819 MAX 0.317866 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52385.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52385.2 PRESSURE: 47013500 -11.8538 -194.728 345.296 -194.728 -443.571 -265.436 345.296 -265.436 57.5339 GPRESSURE: 47013500 -38.2563 -157.359 438.473 -57.9846 -395.716 -192.646 177.791 -226.487 50.6194 PRESSAVG: 47013500 32.7137 -18.0522 -45.2782 -18.0522 -11.4054 26.581 -45.2782 26.581 0.918436 GPRESSAVG: 47013500 34.7312 -16.8909 -45.7571 -19.1878 -11.3591 24.2126 -46.4475 30.026 0.793787 TIMING: 47013500 CPU: 52384.7, 0.00892388/step Wall: 52384.7, 0.00892388/step, 7.4031 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47013500 1865.2253 10287.7578 6914.9543 84.2662 -67522.5536 -715.9040 0.0000 0.0000 21883.5331 -27202.7209 309.2473 -49086.2539 -27039.7776 310.6494 -132.6304 -127.7842 312094.6795 7.4089 8.0553 PRESSURE: 47014000 79.2968 43.3641 93.5456 43.3641 296.203 179.069 93.5456 179.069 407.539 GPRESSURE: 47014000 -10.476 102.422 -21.5506 -177.751 171.529 391.518 -28.6989 189.072 551.949 PRESSAVG: 47014000 2.89523 -9.24222 8.92342 -9.24222 38.3422 11.7075 8.92342 11.7075 -3.3948 GPRESSAVG: 47014000 1.43616 -7.06935 8.14256 -11.4465 37.8073 11.8643 11.2786 11.0395 -3.35319 TIMING: 47014000 CPU: 52389.1, 0.00895364/step Wall: 52389.1, 0.00895364/step, 7.42654 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47014000 1823.2872 10304.6986 6858.5791 88.0173 -67774.7829 -618.8461 0.0000 0.0000 22105.3271 -27213.7196 312.3815 -49319.0468 -27028.6521 310.4187 261.0130 237.6671 310598.7356 12.6142 11.9634 PRESSURE: 47014500 113.141 39.1319 -45.612 39.1319 -146.775 -206.292 -45.612 -206.292 -106.237 GPRESSURE: 47014500 144.14 -17.496 -40.6735 -40.5184 60.4929 -203.741 -262.013 -201.416 -252.379 PRESSAVG: 47014500 -86.6003 21.6641 -20.9579 21.6641 13.0629 1.61292 -20.9579 1.61292 2.09638 GPRESSAVG: 47014500 -88.0205 19.486 -19.5464 22.3357 14.0983 1.81839 -21.5604 1.15328 3.54754 TIMING: 47014500 CPU: 52393.6, 0.00890386/step Wall: 52393.6, 0.00890386/step, 7.38402 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47014500 1918.8405 10356.4336 6854.9638 79.6716 -67983.8575 -405.3834 0.0000 0.0000 21929.7368 -27249.5946 309.9002 -49179.3315 -27083.0436 310.6585 -46.6237 -15.9153 311949.6621 -23.8137 -23.4582 LDB: ============= START OF LOAD BALANCING ============== 52399.1 LDB: ============== END OF LOAD BALANCING =============== 52399.1 LDB: =============== DONE WITH MIGRATION ================ 52399.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52399.4 LDB: Largest compute 120 load 0.037832 is 12.6% of average load 0.300918 LDB: Average compute 0.011367 is 3.8% of average load 0.300918 LDB: TIME 52399.4 LOAD: AVG 0.300918 MAX 0.326005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52399.4 LOAD: AVG 0.300918 MAX 0.326005 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52399.4 LOAD: AVG 0.300918 MAX 0.318856 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52399.4 LDB: =============== DONE WITH MIGRATION ================ 52399.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47015000 WRITING COORDINATES TO RESTART FILE AT STEP 47015000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47015000 -674.67 470.233 -107.974 470.233 -771.095 -121.316 -107.974 -121.316 -262.799 GPRESSURE: 47015000 -645.287 373.731 -249.282 485.419 -810.126 -138.179 -67.6575 47.7827 -282.622 PRESSAVG: 47015000 -83.8351 16.5295 -43.2101 16.5295 35.3214 12.4276 -43.2101 12.4276 -7.46309 GPRESSAVG: 47015000 -83.9919 19.1006 -43.5473 16.8229 36.1546 13.0884 -43.7254 13.4476 -5.89884 TIMING: 47015000 CPU: 52398.1, 0.00892842/step Wall: 52398.1, 0.00892842/step, 7.40315 hours remaining, 3762.992188 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: 47015000 1854.5720 10416.9616 6919.9111 80.4828 -67951.6907 -636.0689 0.0000 0.0000 21954.9693 -27360.8629 310.2568 -49315.8321 -27184.1303 309.6384 -569.5211 -579.3452 311472.8439 -18.6589 -17.9120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47015000 WRITING VELOCITIES TO RESTART FILE AT STEP 47015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47015500 -128.824 322.992 211.2 322.992 63.3885 -90.8079 211.2 -90.8079 -323.429 GPRESSURE: 47015500 -164.418 257.812 102.381 94.2567 65.3285 -220.199 -93.7408 106.112 -251.593 PRESSAVG: 47015500 -76.9894 47.9829 -16.569 47.9829 55.2326 -0.305993 -16.569 -0.305993 -13.4779 GPRESSAVG: 47015500 -76.1577 47.5937 -19.5064 48.7477 55.6821 -0.799983 -13.9945 -0.501809 -14.7305 TIMING: 47015500 CPU: 52402.5, 0.00891063/step Wall: 52402.5, 0.00891063/step, 7.38716 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47015500 1845.4313 10291.4605 6853.9861 83.6353 -67500.3782 -701.9098 0.0000 0.0000 22108.4177 -27019.3571 312.4252 -49127.7749 -26856.3164 310.7101 -129.6213 -116.8943 310730.8203 -11.7449 -11.7354 PRESSURE: 47016000 -112.359 336.163 108.194 336.163 -9.63271 280.138 108.194 280.138 529.051 GPRESSURE: 47016000 -258.326 315.988 92.2545 140.56 69.9371 149.865 105.95 300.888 559.232 PRESSAVG: 47016000 -39.6984 33.3285 13.65 33.3285 48.7503 23.1712 13.65 23.1712 -6.75611 GPRESSAVG: 47016000 -39.0954 33.4977 13.7069 31.6109 47.1093 23.5208 14.5916 23.751 -6.31681 TIMING: 47016000 CPU: 52406.9, 0.00888292/step Wall: 52406.9, 0.00888292/step, 7.36296 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47016000 1867.3195 10415.5437 6912.9025 73.0325 -67862.3594 -492.7408 0.0000 0.0000 22054.0867 -27032.2153 311.6574 -49086.3020 -26860.3784 310.8255 135.6865 123.6144 310697.5339 0.7653 0.5657 PRESSURE: 47016500 -228.265 -150.007 -104.128 -150.007 -443.639 181.612 -104.128 181.612 -108.507 GPRESSURE: 47016500 -286.696 -116.38 -131.947 -203.047 -352.287 109.608 -245.881 -92.1981 -87.3319 PRESSAVG: 47016500 -25.0353 -6.33004 67.62 -6.33004 81.9023 34.141 67.62 34.141 2.40594 GPRESSAVG: 47016500 -24.2998 -8.97937 65.6773 -5.16417 81.142 34.432 68.4767 34.4519 1.52671 TIMING: 47016500 CPU: 52411.4, 0.00894839/step Wall: 52411.4, 0.00894838/step, 7.41597 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47016500 1937.9389 10283.9357 6900.7077 83.1280 -67447.9933 -811.9151 0.0000 0.0000 21925.0654 -27129.1328 309.8342 -49054.1981 -26955.1111 311.3334 -260.1367 -242.1051 311189.3328 19.7576 19.4563 LDB: ============= START OF LOAD BALANCING ============== 52413.4 LDB: ============== END OF LOAD BALANCING =============== 52413.4 LDB: =============== DONE WITH MIGRATION ================ 52413.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52413.7 LDB: Largest compute 2531 load 0.037462 is 12.5% of average load 0.300206 LDB: Average compute 0.011366 is 3.8% of average load 0.300206 LDB: TIME 52413.7 LOAD: AVG 0.300206 MAX 0.328507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52413.7 LOAD: AVG 0.300206 MAX 0.328507 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52413.7 LOAD: AVG 0.300206 MAX 0.31797 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52413.7 LDB: =============== DONE WITH MIGRATION ================ 52413.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47017000 24.2835 176.674 74.2545 176.674 -161.086 28.5425 74.2545 28.5425 -62.7848 GPRESSURE: 47017000 162.76 -31.7783 -22.9113 50.5992 -288.478 74.6295 167.772 30.9545 25.2434 PRESSAVG: 47017000 16.3522 1.34385 27.8022 1.34385 7.26422 32.3935 27.8022 32.3935 1.12377 GPRESSAVG: 47017000 15.3865 2.15562 29.6893 2.07699 5.15654 33.696 26.3935 33.0526 0.572125 TIMING: 47017000 CPU: 52415.9, 0.00892627/step Wall: 52415.9, 0.00892627/step, 7.39641 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47017000 1938.4858 10333.2524 6857.3107 83.4502 -67558.5109 -713.2787 0.0000 0.0000 21887.2372 -27172.0533 309.2996 -49059.2904 -26998.3582 311.9170 -66.5291 -33.4915 310935.8045 8.2467 7.0384 PRESSURE: 47017500 -305.11 140.384 112.764 140.384 183.052 -12.1398 112.764 -12.1398 405.956 GPRESSURE: 47017500 -433.672 80.2931 -117.242 -326.912 143.649 36.9099 112.418 262.863 684.714 PRESSAVG: 47017500 2.84615 -44.2461 56.7086 -44.2461 20.6245 22.0358 56.7086 22.0358 13.1263 GPRESSAVG: 47017500 3.7119 -44.1057 54.5204 -43.8956 21.1051 23.793 54.4676 19.1935 12.3858 TIMING: 47017500 CPU: 52420.3, 0.00891363/step Wall: 52420.3, 0.00891363/step, 7.38469 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47017500 1927.6503 10387.7141 6912.8344 102.3707 -67755.2625 -686.5961 0.0000 0.0000 21968.3773 -27142.9117 310.4462 -49111.2889 -26975.0606 310.9760 94.6328 131.5637 310262.2226 12.1990 12.4009 PRESSURE: 47018000 -681.556 11.2283 -152.368 11.2283 139.088 -85.8273 -152.368 -85.8273 308.756 GPRESSURE: 47018000 -548.483 -294.282 -2.6962 159.108 252.165 -185.174 -111.371 -154.969 128.905 PRESSAVG: 47018000 -18.0988 0.296364 40.8619 0.296364 20.0004 14.8802 40.8619 14.8802 7.12605 GPRESSAVG: 47018000 -17.4241 1.21058 41.8697 -0.106676 20.3698 15.0333 40.4107 14.997 6.30225 TIMING: 47018000 CPU: 52424.8, 0.00898308/step Wall: 52424.8, 0.00898308/step, 7.44098 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47018000 1928.2524 10372.4744 6870.8824 77.7152 -67742.5013 -746.5733 0.0000 0.0000 21961.1363 -27278.6140 310.3439 -49239.7502 -27099.8599 311.1695 -77.9038 -55.8046 310207.3772 3.0092 3.0827 LDB: ============= START OF LOAD BALANCING ============== 52427.7 LDB: ============== END OF LOAD BALANCING =============== 52427.7 LDB: =============== DONE WITH MIGRATION ================ 52427.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52428 LDB: Largest compute 280 load 0.039361 is 13.1% of average load 0.300199 LDB: Average compute 0.011396 is 3.8% of average load 0.300199 LDB: TIME 52428 LOAD: AVG 0.300199 MAX 0.324466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52428.1 LOAD: AVG 0.300199 MAX 0.324466 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52428.1 LOAD: AVG 0.300199 MAX 0.318171 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52428.1 LDB: =============== DONE WITH MIGRATION ================ 52428.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47018500 225.474 236.636 225.43 236.636 178.723 -124.844 225.43 -124.844 216.101 GPRESSURE: 47018500 231.545 42.0683 103.392 111.463 70.4454 -58.4803 343.932 -200.919 289.791 PRESSAVG: 47018500 -24.9942 -56.0777 7.87772 -56.0777 61.9218 17.9311 7.87772 17.9311 13.1998 GPRESSAVG: 47018500 -25.036 -53.6798 7.05229 -53.888 61.5517 19.7529 12.3911 17.9331 13.412 TIMING: 47018500 CPU: 52429.3, 0.00898506/step Wall: 52429.3, 0.00898506/step, 7.44138 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47018500 1874.7043 10355.4607 6888.5192 78.3939 -67883.5026 -590.5554 0.0000 0.0000 22001.0911 -27275.8888 310.9085 -49276.9799 -27093.8260 309.9031 206.7664 197.2605 310812.1522 16.7091 16.6426 PRESSURE: 47019000 -168.324 -87.3944 -168.414 -87.3944 -576.238 72.4071 -168.414 72.4071 599.439 GPRESSURE: 47019000 -124.706 -85.0392 -270.292 129.123 -505.087 33.9007 -71.4275 118.804 613.441 PRESSAVG: 47019000 -56.8496 -32.5993 -68.4978 -32.5993 35.6169 20.8105 -68.4978 20.8105 24.2207 GPRESSAVG: 47019000 -54.9322 -33.0071 -67.4419 -33.5341 35.4541 19.0381 -68.9073 19.9445 24.3928 TIMING: 47019000 CPU: 52433.8, 0.00893108/step Wall: 52433.8, 0.00893108/step, 7.39543 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47019000 1873.6005 10408.6609 6954.7483 87.7048 -67648.0140 -743.4914 0.0000 0.0000 22044.7577 -27022.0331 311.5256 -49066.7908 -26844.5679 311.1459 -48.3743 -5.4504 310643.3363 0.9960 1.6382 PRESSURE: 47019500 296.182 175.591 -261.956 175.591 -79.9152 137.109 -261.956 137.109 -37.9454 GPRESSURE: 47019500 249.106 405.403 -169.409 240.783 89.2115 186.094 -167.266 -25.3683 -122.701 PRESSAVG: 47019500 -53.7443 -7.83656 20.234 -7.83656 55.879 33.0825 20.234 33.0825 0.0797282 GPRESSAVG: 47019500 -52.6495 -6.88785 21.871 -7.25743 55.6409 31.4912 19.2308 32.8059 -1.05588 TIMING: 47019500 CPU: 52438.3, 0.00895443/step Wall: 52438.3, 0.00895443/step, 7.41352 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47019500 1863.3085 10407.2383 6838.9702 91.7855 -67529.4371 -618.7745 0.0000 0.0000 21835.0845 -27111.8245 308.5626 -48946.9090 -26938.1456 310.8615 59.4404 71.8722 310749.1159 0.7381 0.6451 LDB: ============= START OF LOAD BALANCING ============== 52442 LDB: ============== END OF LOAD BALANCING =============== 52442 LDB: =============== DONE WITH MIGRATION ================ 52442 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52442.3 LDB: Largest compute 2448 load 0.038643 is 12.8% of average load 0.300940 LDB: Average compute 0.011340 is 3.8% of average load 0.300940 LDB: TIME 52442.3 LOAD: AVG 0.30094 MAX 0.323278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52442.3 LOAD: AVG 0.30094 MAX 0.323278 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52442.3 LOAD: AVG 0.30094 MAX 0.318729 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52442.3 LDB: =============== DONE WITH MIGRATION ================ 52442.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47020000 -259.498 -425.555 47.7037 -425.555 108.87 110.374 47.7037 110.374 -214.061 GPRESSURE: 47020000 -396.477 -212.179 -86.2878 -409.61 113.458 205.488 89.8793 82.7215 -98.9673 PRESSAVG: 47020000 -85.699 -24.621 32.6388 -24.621 55.4062 -5.3089 32.6388 -5.3089 -37.1402 GPRESSAVG: 47020000 -85.0205 -26.309 32.5381 -23.8642 55.4088 -4.10182 32.266 -6.98912 -36.6701 TIMING: 47020000 CPU: 52442.7, 0.00890394/step Wall: 52442.7, 0.00890394/step, 7.37049 hours remaining, 3762.992188 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: 47020000 1815.1454 10384.4839 6939.2531 77.0042 -67695.5098 -693.8522 0.0000 0.0000 21980.0687 -27193.4067 310.6114 -49173.4754 -27020.6043 310.2365 -121.5629 -127.3288 310671.0970 -22.4777 -22.0939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47020000 WRITING COORDINATES TO DCD FILE AT STEP 47020000 WRITING COORDINATES TO RESTART FILE AT STEP 47020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47020500 -400.675 127.964 180.638 127.964 402.018 96.1067 180.638 96.1067 795.063 GPRESSURE: 47020500 -232.94 255.012 152.023 160.104 421.855 33.0716 56.3358 92.8639 592.522 PRESSAVG: 47020500 -55.5178 -42.2548 42.9161 -42.2548 40.1716 -45.9818 42.9161 -45.9818 -11.8543 GPRESSAVG: 47020500 -55.3635 -44.4339 43.2701 -40.6547 39.3975 -44.5449 42.9012 -44.8108 -10.6568 TIMING: 47020500 CPU: 52447.2, 0.00888222/step Wall: 52447.2, 0.00888222/step, 7.35127 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47020500 1883.4839 10468.3321 6958.5631 79.9607 -67710.0637 -561.0960 0.0000 0.0000 21881.0699 -26999.7501 309.2124 -48880.8200 -26828.7179 311.3177 265.4688 260.4790 312899.3714 -9.0668 -8.8743 PRESSURE: 47021000 519.791 -111.687 -448.146 -111.687 -13.3079 -10.0645 -448.146 -10.0645 -190.881 GPRESSURE: 47021000 423.361 -126.435 -487.339 -155.987 -68.8152 -27.6482 -405.373 25.0714 -7.33723 PRESSAVG: 47021000 -55.1582 -65.5646 -25.8607 -65.5646 75.3275 -25.1648 -25.8607 -25.1648 10.4079 GPRESSAVG: 47021000 -53.1885 -63.7239 -25.5611 -64.5931 73.1355 -24.8483 -24.3681 -24.1579 10.7279 TIMING: 47021000 CPU: 52451.6, 0.00895573/step Wall: 52451.6, 0.00895573/step, 7.41087 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47021000 1853.6217 10284.8322 6904.5414 88.9967 -67717.0522 -524.3259 0.0000 0.0000 22060.3523 -27049.0339 311.7460 -49109.3862 -26868.9316 310.9706 105.2008 115.7362 311124.4363 10.1924 10.2249 LDB: ============= START OF LOAD BALANCING ============== 52456.3 LDB: ============== END OF LOAD BALANCING =============== 52456.3 LDB: =============== DONE WITH MIGRATION ================ 52456.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52456.6 LDB: Largest compute 2542 load 0.038792 is 12.9% of average load 0.301574 LDB: Average compute 0.011399 is 3.8% of average load 0.301574 LDB: TIME 52456.6 LOAD: AVG 0.301574 MAX 0.32763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52456.6 LOAD: AVG 0.301574 MAX 0.32763 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52456.6 LOAD: AVG 0.301574 MAX 0.319425 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52456.6 LDB: =============== DONE WITH MIGRATION ================ 52456.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47021500 399.597 -423.483 -86.5889 -423.483 75.5172 -337.897 -86.5889 -337.897 301.497 GPRESSURE: 47021500 399.247 -381.92 -90.9681 -436.572 18.9839 -189.269 -72.4478 -363.248 393.52 PRESSAVG: 47021500 -63.2848 -20.5828 -1.3447 -20.5828 112.357 -53.8594 -1.3447 -53.8594 11.5291 GPRESSAVG: 47021500 -61.6348 -19.711 -3.26608 -21.3005 110.082 -55.7779 -1.32306 -53.1671 9.8771 TIMING: 47021500 CPU: 52456.1, 0.00893311/step Wall: 52456.1, 0.00893311/step, 7.3909 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47021500 1808.8888 10420.0226 6879.1738 86.5633 -67549.0219 -803.1662 0.0000 0.0000 22043.9611 -27113.5787 311.5143 -49157.5398 -26934.0403 310.5795 258.8703 270.5837 310575.5925 20.2004 19.4413 PRESSURE: 47022000 -506.877 -59.3665 45.8534 -59.3665 -155.526 -21.5739 45.8534 -21.5739 -763.307 GPRESSURE: 47022000 -450.197 -144.611 101.159 110.596 -182.281 -116.096 -147.544 -147.456 -777.663 PRESSAVG: 47022000 -91.3588 -19.0727 1.33515 -19.0727 137.104 -63.1271 1.33515 -63.1271 -19.1854 GPRESSAVG: 47022000 -90.4574 -19.4361 1.36879 -18.6629 137.062 -62.4597 0.86197 -65.676 -17.8915 TIMING: 47022000 CPU: 52460.5, 0.00883406/step Wall: 52460.5, 0.00883406/step, 7.30773 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47022000 1849.1156 10205.4169 6857.9491 90.8429 -67775.9937 -714.9729 0.0000 0.0000 22000.5576 -27487.0844 310.9010 -49487.6420 -27310.6558 309.3324 -475.2369 -470.0467 311015.0420 8.8531 9.5710 PRESSURE: 47022500 -443.16 -55.1118 93.6972 -55.1118 292.801 -165.294 93.6972 -165.294 -762.318 GPRESSURE: 47022500 -245.151 -30.3052 100.81 66.3568 165.861 -55.5411 187.395 -183.864 -706.071 PRESSAVG: 47022500 0.262083 -1.72142 44.9164 -1.72142 -19.1936 -8.01286 44.9164 -8.01286 -14.2252 GPRESSAVG: 47022500 0.473637 1.40185 45.3741 -3.23621 -18.3501 -7.32365 45.5674 -8.17092 -15.8838 TIMING: 47022500 CPU: 52464.9, 0.00885048/step Wall: 52464.9, 0.00885048/step, 7.32009 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47022500 1833.6354 10352.7318 6892.6817 90.3091 -67631.3945 -795.1697 0.0000 0.0000 21923.5835 -27333.6227 309.8132 -49257.2062 -27157.0960 309.4919 -304.2257 -261.7871 312252.3031 -11.0523 -11.2534 LDB: ============= START OF LOAD BALANCING ============== 52470.5 LDB: ============== END OF LOAD BALANCING =============== 52470.5 LDB: =============== DONE WITH MIGRATION ================ 52470.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52470.8 LDB: Largest compute 2530 load 0.037436 is 12.5% of average load 0.300453 LDB: Average compute 0.011357 is 3.8% of average load 0.300453 LDB: TIME 52470.8 LOAD: AVG 0.300453 MAX 0.323916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52470.8 LOAD: AVG 0.300453 MAX 0.323916 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52470.8 LOAD: AVG 0.300453 MAX 0.318331 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52470.8 LDB: =============== DONE WITH MIGRATION ================ 52470.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47023000 -92.0688 159.92 -392.208 159.92 48.9672 29.3621 -392.208 29.3621 -713.289 GPRESSURE: 47023000 -190.967 131.392 -235.24 212.067 28.1176 -42.2561 -461.512 80.2079 -563.924 PRESSAVG: 47023000 -22.8418 -15.7352 -69.7596 -15.7352 -13.8699 -75.1413 -69.7596 -75.1413 21.2026 GPRESSAVG: 47023000 -23.799 -15.4233 -70.1197 -14.3928 -15.1543 -77.3649 -70.4978 -74.9298 24.6431 TIMING: 47023000 CPU: 52469.4, 0.00894677/step Wall: 52469.4, 0.00894677/step, 7.39848 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47023000 1866.9188 10325.4394 6864.9750 68.1521 -67352.4562 -825.2955 0.0000 0.0000 22086.5725 -26965.6940 312.1165 -49052.2665 -26793.2284 309.9952 -252.1303 -242.2578 311781.9973 -5.1697 -4.7700 PRESSURE: 47023500 75.4532 112.461 -437.527 112.461 -587.493 -22.5611 -437.527 -22.5611 -290.277 GPRESSURE: 47023500 63.2008 155.731 -419.33 287.762 -500.826 82.832 -328.67 56.3119 -306.073 PRESSAVG: 47023500 22.4313 -13.4295 -21.2766 -13.4295 -26.3604 -25.4606 -21.2766 -25.4606 19.7485 GPRESSAVG: 47023500 20.4963 -14.6293 -21.5597 -13.1523 -24.8236 -25.9927 -21.8132 -25.1433 20.8008 TIMING: 47023500 CPU: 52473.9, 0.00892242/step Wall: 52473.9, 0.00892242/step, 7.37711 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47023500 1832.6449 10392.2191 6837.4547 95.9382 -67773.7213 -604.6919 0.0000 0.0000 21908.1724 -27311.9839 309.5954 -49220.1563 -27147.5765 309.5104 -267.4391 -247.8994 311135.8999 5.2731 5.4912 PRESSURE: 47024000 -339.965 -141.827 -18.9863 -141.827 73.2132 -132.813 -18.9863 -132.813 -401.782 GPRESSURE: 47024000 -154.995 -220.506 143.458 -85.1499 -223.456 -173.366 33.4002 -301.445 -230.919 PRESSAVG: 47024000 29.2106 -6.0998 -43.3282 -6.0998 -92.0105 46.2342 -43.3282 46.2342 -15.0611 GPRESSAVG: 47024000 30.8124 -4.23331 -41.729 -5.70112 -95.4077 47.3941 -42.6726 45.4515 -16.1495 TIMING: 47024000 CPU: 52478.3, 0.00891297/step Wall: 52478.3, 0.00891297/step, 7.36806 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47024000 1918.9993 10353.5233 6879.1268 86.6997 -67657.6678 -716.1319 0.0000 0.0000 21716.2653 -27419.1853 306.8835 -49135.4506 -27259.4627 308.6530 -222.8447 -203.1234 312389.4669 -25.9537 -26.9149 PRESSURE: 47024500 59.9133 -313.916 -186.582 -313.916 200.818 99.4942 -186.582 99.4942 -278.805 GPRESSURE: 47024500 -67.4317 -247.942 -173.13 -377.911 315.312 169.766 -181.05 -106.57 -230.456 PRESSAVG: 47024500 26.3243 -14.899 -7.40254 -14.899 -34.5429 20.0715 -7.40254 20.0715 -1.00002 GPRESSAVG: 47024500 27.0527 -14.3447 -6.83538 -13.8508 -33.9997 20.4352 -5.73223 19.747 -2.26424 TIMING: 47024500 CPU: 52482.8, 0.00895548/step Wall: 52482.8, 0.00895548/step, 7.40195 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47024500 1870.3453 10282.9687 6790.4127 88.8164 -67739.9654 -816.9883 0.0000 0.0000 21999.7648 -27524.6458 310.8898 -49524.4106 -27348.1518 309.0234 -6.0244 5.8079 310594.8594 -3.0729 -3.0704 LDB: ============= START OF LOAD BALANCING ============== 52484.8 LDB: ============== END OF LOAD BALANCING =============== 52484.8 LDB: =============== DONE WITH MIGRATION ================ 52484.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52485.1 LDB: Largest compute 100 load 0.038508 is 12.8% of average load 0.301042 LDB: Average compute 0.011384 is 3.8% of average load 0.301042 LDB: TIME 52485.1 LOAD: AVG 0.301042 MAX 0.326682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52485.1 LOAD: AVG 0.301042 MAX 0.326682 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52485.1 LOAD: AVG 0.301042 MAX 0.317242 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52485.1 LDB: =============== DONE WITH MIGRATION ================ 52485.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47025000 WRITING COORDINATES TO RESTART FILE AT STEP 47025000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47025000 -166.991 -238.86 162.112 -238.86 -164.804 134.332 162.112 134.332 -846.56 GPRESSURE: 47025000 -247.717 -175.939 151.711 -263.941 -173.406 -49.0761 109.697 118.783 -711.065 PRESSAVG: 47025000 0.254512 -42.1315 -77.8308 -42.1315 44.1338 -88.8433 -77.8308 -88.8433 -5.77139 GPRESSAVG: 47025000 0.329341 -43.4853 -76.7832 -43.9938 42.0187 -90.4109 -78.9222 -87.3843 -7.01391 TIMING: 47025000 CPU: 52487.3, 0.00897878/step Wall: 52487.3, 0.00897878/step, 7.41996 hours remaining, 3762.992188 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: 47025000 1852.9346 10246.1419 6824.8950 85.7406 -67783.0958 -582.8748 0.0000 0.0000 21958.7243 -27397.5342 310.3098 -49356.2586 -27224.0238 309.3494 -392.7848 -377.3960 311073.4589 12.8723 11.7781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47025000 WRITING VELOCITIES TO RESTART FILE AT STEP 47025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47025500 141.857 -122.516 78.074 -122.516 533.397 419.73 78.074 419.73 681.589 GPRESSURE: 47025500 198.2 -175.877 191.554 -159.176 593.193 382.458 3.33713 189.2 688.172 PRESSAVG: 47025500 34.7911 -52.5395 -16.3584 -52.5395 -1.72654 -73.9235 -16.3584 -73.9235 26.7151 GPRESSAVG: 47025500 34.2577 -52.9319 -16.7312 -52.6325 -1.56245 -74.1566 -16.1857 -72.6897 26.7227 TIMING: 47025500 CPU: 52491.8, 0.00903047/step Wall: 52491.8, 0.00903047/step, 7.46143 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47025500 1875.0063 10357.8100 6841.3933 81.3743 -67631.0248 -690.1086 0.0000 0.0000 21642.0123 -27523.5371 305.8342 -49165.5494 -27363.0660 308.9916 452.2808 493.1881 311009.1033 19.9266 19.8060 PRESSURE: 47026000 71.4298 269.48 -305.66 269.48 133.808 -178.914 -305.66 -178.914 1664.14 GPRESSURE: 47026000 381.188 195.205 -351.194 294.472 85.0815 -184.861 -99.4446 -298.412 1426.58 PRESSAVG: 47026000 17.3058 12.2674 34.6212 12.2674 -31.1963 69.3735 34.6212 69.3735 7.60153 GPRESSAVG: 47026000 16.2876 12.8495 34.1623 10.9188 -30.9067 69.8624 34.9009 68.7583 7.88942 TIMING: 47026000 CPU: 52496.3, 0.00898234/step Wall: 52496.3, 0.00898234/step, 7.42041 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47026000 1875.6179 10382.8478 6891.7359 92.2714 -68079.8139 -430.8979 0.0000 0.0000 21913.8855 -27354.3534 309.6762 -49268.2389 -27191.0962 308.5998 623.1256 630.9511 310111.9613 -2.0963 -2.2432 LDB: ============= START OF LOAD BALANCING ============== 52499.2 LDB: ============== END OF LOAD BALANCING =============== 52499.2 LDB: =============== DONE WITH MIGRATION ================ 52499.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52499.5 LDB: Largest compute 2542 load 0.039209 is 13.0% of average load 0.301643 LDB: Average compute 0.011367 is 3.8% of average load 0.301643 LDB: TIME 52499.5 LOAD: AVG 0.301643 MAX 0.32708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52499.5 LOAD: AVG 0.301643 MAX 0.32708 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52499.5 LOAD: AVG 0.301643 MAX 0.319695 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52499.5 LDB: =============== DONE WITH MIGRATION ================ 52499.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47026500 -471.542 -162.006 -211.167 -162.006 288.343 -69.1475 -211.167 -69.1475 407.343 GPRESSURE: 47026500 -237.513 30.6266 -168.505 -203.215 164.798 -54.0772 8.11458 -11.3451 350.499 PRESSAVG: 47026500 32.9911 -50.8018 45.4023 -50.8018 -3.42885 24.1514 45.4023 24.1514 63.1372 GPRESSAVG: 47026500 34.144 -47.7162 47.9772 -51.82 -3.83055 23.9214 45.5809 25.4494 64.1877 TIMING: 47026500 CPU: 52500.8, 0.00902264/step Wall: 52500.8, 0.00902264/step, 7.45245 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47026500 1797.1552 10372.5468 6849.9862 79.6613 -67746.7431 -596.4570 0.0000 0.0000 21963.7867 -27280.0639 310.3814 -49243.8506 -27102.8881 309.4604 74.7147 92.5950 311374.0565 30.8998 31.5004 PRESSURE: 47027000 -176.445 -109.249 -295.268 -109.249 -87.1949 -408.849 -295.268 -408.849 191.815 GPRESSURE: 47027000 -104.753 -234.318 -300.21 -87.5593 -127.434 -406.8 -39.7366 -623.947 234.969 PRESSAVG: 47027000 23.2491 7.04326 0.910479 7.04326 -31.643 24.9743 0.910479 24.9743 1.02801 GPRESSAVG: 47027000 25.3227 5.66417 1.19666 6.27007 -31.5851 24.9209 1.35077 25.2072 0.70115 TIMING: 47027000 CPU: 52505.3, 0.00901353/step Wall: 52505.3, 0.00901352/step, 7.44367 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47027000 1867.1021 10229.0356 6875.8309 87.2507 -67592.0766 -750.1616 0.0000 0.0000 22094.0891 -27188.9297 312.2227 -49283.0188 -27013.5468 310.3850 -23.9416 0.9272 310538.3786 -2.4553 -1.8538 PRESSURE: 47027500 -433.065 380.099 195.322 380.099 -269.224 212.284 195.322 212.284 -380.951 GPRESSURE: 47027500 -412.28 375.899 134.857 181.252 -333.856 212.161 266.623 36.0986 -267.941 PRESSAVG: 47027500 -47.4053 -4.27876 32.5255 -4.27876 -10.1434 -18.6986 32.5255 -18.6986 -21.4365 GPRESSAVG: 47027500 -46.8095 -5.96437 32.2924 -3.81063 -10.761 -17.3108 34.6881 -19.4 -20.405 TIMING: 47027500 CPU: 52509.8, 0.00902958/step Wall: 52509.8, 0.00902958/step, 7.45568 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47027500 1947.8857 10395.1840 6856.6555 86.1100 -67614.0635 -634.4397 0.0000 0.0000 21998.0668 -26964.6011 310.8658 -48962.6679 -26809.5882 311.2494 -361.0800 -338.0257 311957.1958 -26.3284 -25.9918 LDB: ============= START OF LOAD BALANCING ============== 52513.6 LDB: ============== END OF LOAD BALANCING =============== 52513.6 LDB: =============== DONE WITH MIGRATION ================ 52513.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52514 LDB: Largest compute 2465 load 0.035710 is 11.9% of average load 0.301023 LDB: Average compute 0.011351 is 3.8% of average load 0.301023 LDB: TIME 52514 LOAD: AVG 0.301023 MAX 0.32336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52514 LOAD: AVG 0.301023 MAX 0.32336 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52514 LOAD: AVG 0.301023 MAX 0.31889 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52514 LDB: =============== DONE WITH MIGRATION ================ 52514 Info: useSync: 1 useProxySync: 0 PRESSURE: 47028000 204.586 389.041 -35.0909 389.041 -747.927 -32.7444 -35.0909 -32.7444 -85.5711 GPRESSURE: 47028000 240.78 324.971 -35.6527 365.308 -757.379 -83.3578 21.1939 9.03669 -63.4427 PRESSAVG: 47028000 10.7035 68.3617 88.8711 68.3617 26.0565 68.4902 88.8711 68.4902 -3.93894 GPRESSAVG: 47028000 11.2715 66.3349 90.6862 67.1128 23.7087 70.1815 87.3881 69.2465 -2.33122 TIMING: 47028000 CPU: 52514.3, 0.0090008/step Wall: 52514.3, 0.0090008/step, 7.43066 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47028000 1910.4543 10350.9066 6832.1049 83.7214 -67434.3507 -725.9600 0.0000 0.0000 22023.3338 -26959.7897 311.2229 -48983.1235 -26790.2985 311.9241 -209.6375 -193.3471 311797.5503 10.9404 10.8830 PRESSURE: 47028500 252.266 154.877 461.376 154.877 221.168 -51.0672 461.376 -51.0672 330.775 GPRESSURE: 47028500 393.76 43.1754 300.028 71.2869 233.302 -21.3865 310.466 64.5241 275.443 PRESSAVG: 47028500 18.1654 7.64994 28.6191 7.64994 -9.24301 11.2288 28.6191 11.2288 11.5013 GPRESSAVG: 47028500 18.2928 5.09216 28.2925 6.55158 -10.1009 11.7825 29.578 12.2996 11.5569 TIMING: 47028500 CPU: 52518.9, 0.00901868/step Wall: 52518.9, 0.00901868/step, 7.44417 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47028500 1828.8773 10425.3277 6852.4115 82.8481 -67642.4396 -634.4336 0.0000 0.0000 21899.2415 -27188.1671 309.4692 -49087.4086 -27013.3509 310.6681 268.0699 300.8351 310370.5659 6.8079 6.5829 PRESSURE: 47029000 -702.178 -110.93 -314.915 -110.93 -300.818 -56.53 -314.915 -56.53 398.333 GPRESSURE: 47029000 -631.431 13.3072 -244.823 -255.064 -145.767 -27.1277 -69.8118 -77.7614 162.457 PRESSAVG: 47029000 5.78764 46.0863 -9.48026 46.0863 14.867 -91.9692 -9.48026 -91.9692 -12.6976 GPRESSAVG: 47029000 6.45429 45.5696 -9.97225 43.0721 13.3761 -92.6232 -7.31673 -92.3662 -13.4026 TIMING: 47029000 CPU: 52523.4, 0.00903399/step Wall: 52523.4, 0.00903399/step, 7.45555 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47029000 1809.6074 10280.3633 6896.8036 84.7070 -67768.4376 -713.2249 0.0000 0.0000 21827.8409 -27582.3404 308.4602 -49410.1813 -27416.7967 309.1767 -201.5544 -204.9138 311310.9637 2.6524 2.1426 LDB: ============= START OF LOAD BALANCING ============== 52528 LDB: ============== END OF LOAD BALANCING =============== 52528 LDB: =============== DONE WITH MIGRATION ================ 52528 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52528.4 LDB: Largest compute 280 load 0.037574 is 12.5% of average load 0.300824 LDB: Average compute 0.011373 is 3.8% of average load 0.300824 LDB: TIME 52528.4 LOAD: AVG 0.300824 MAX 0.330174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52528.4 LOAD: AVG 0.300824 MAX 0.330174 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52528.4 LOAD: AVG 0.300824 MAX 0.318427 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52528.4 LDB: =============== DONE WITH MIGRATION ================ 52528.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47029500 409.141 342.993 343.623 342.993 282.832 67.0246 343.623 67.0246 268.136 GPRESSURE: 47029500 514.51 384.897 128.826 197.7 234.1 97.321 264.102 -0.951534 277.481 PRESSAVG: 47029500 37.1835 10.2523 28.3111 10.2523 7.83179 -12.7674 28.3111 -12.7674 -16.0349 GPRESSAVG: 47029500 38.3653 9.27601 29.6278 8.91743 7.29522 -12.1737 26.6707 -12.3489 -15.5045 TIMING: 47029500 CPU: 52527.9, 0.00897885/step Wall: 52527.9, 0.00897885/step, 7.4088 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47029500 1865.0244 10284.2626 6848.7074 77.5907 -68025.4584 -473.5868 0.0000 0.0000 21848.5144 -27574.9456 308.7524 -49423.4600 -27405.0313 308.8925 320.0363 342.0302 310442.1599 9.6601 10.0520 WRITING COORDINATES TO DCD FILE AT STEP 47030000 WRITING COORDINATES TO RESTART FILE AT STEP 47030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47030000 280.721 -46.6746 276.649 -46.6746 -435.342 268.798 276.649 268.798 -27.8897 GPRESSURE: 47030000 204.646 -95.7163 174.712 105.658 -389.62 443.553 265.533 220.996 87.8424 PRESSAVG: 47030000 19.4669 49.8248 -4.39476 49.8248 -22.5785 -10.1928 -4.39476 -10.1928 -17.4975 GPRESSAVG: 47030000 19.7709 48.5767 -5.035 49.2635 -21.8873 -9.49972 -4.16803 -11.2981 -17.9748 TIMING: 47030000 CPU: 52532.4, 0.00902905/step Wall: 52532.4, 0.00902905/step, 7.44897 hours remaining, 3762.992188 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: 47030000 1915.8882 10350.1981 6832.0601 92.9241 -67752.8657 -709.0969 0.0000 0.0000 21854.0429 -27416.8492 308.8305 -49270.8921 -27243.9989 309.3937 -60.8370 -32.3774 310902.5474 -6.8697 -6.6971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47030000 PRESSURE: 47030500 -453.504 195.85 192.216 195.85 371.57 -186.991 192.216 -186.991 207.143 GPRESSURE: 47030500 -114.366 213.33 234.344 90.1212 161.802 -231.306 0.0790513 1.13458 102.838 PRESSAVG: 47030500 -41.3609 13.0642 41.5002 13.0642 24.2403 -45.7886 41.5002 -45.7886 -11.0335 GPRESSAVG: 47030500 -41.7314 13.454 41.5207 12.6134 24.4891 -46.7564 42.8328 -44.6349 -9.63605 TIMING: 47030500 CPU: 52536.9, 0.00903542/step Wall: 52536.9, 0.00903542/step, 7.45297 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47030500 1930.4869 10345.2191 6860.5295 81.0536 -67799.7230 -557.3234 0.0000 0.0000 21922.7242 -27217.0331 309.8011 -49139.7573 -27051.8048 310.4472 41.7363 50.0913 311616.1922 -9.3847 -8.9595 LDB: ============= START OF LOAD BALANCING ============== 52542.4 LDB: ============== END OF LOAD BALANCING =============== 52542.4 LDB: =============== DONE WITH MIGRATION ================ 52542.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52542.8 LDB: Largest compute 280 load 0.037395 is 12.4% of average load 0.300594 LDB: Average compute 0.011382 is 3.8% of average load 0.300594 LDB: TIME 52542.8 LOAD: AVG 0.300594 MAX 0.320635 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52542.8 LOAD: AVG 0.300594 MAX 0.320635 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52542.8 LOAD: AVG 0.300594 MAX 0.318071 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52542.8 LDB: =============== DONE WITH MIGRATION ================ 52542.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47031000 166.499 227.841 227.984 227.841 -390.812 -348.14 227.984 -348.14 -26.6812 GPRESSURE: 47031000 211.135 115.608 328.273 242.66 -336.534 -287.41 147.115 -504.494 -38.4975 PRESSAVG: 47031000 -13.7967 25.0921 85.4155 25.0921 49.8509 -20.8947 85.4155 -20.8947 18.1013 GPRESSAVG: 47031000 -11.3569 26.5001 86.8827 26.9092 49.5202 -21.0039 86.0699 -19.0107 16.7749 TIMING: 47031000 CPU: 52541.4, 0.00897167/step Wall: 52541.4, 0.00897167/step, 7.39914 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47031000 1880.1063 10310.0195 6847.0421 69.5078 -67860.0897 -571.8492 0.0000 0.0000 21882.1561 -27443.1072 309.2278 -49325.2632 -27270.3734 309.2000 -83.6647 -54.6321 311221.7396 18.0518 18.3127 PRESSURE: 47031500 146.565 -200.129 -122.496 -200.129 237.459 86.1415 -122.496 86.1415 279.904 GPRESSURE: 47031500 212.301 -189.746 -20.6185 6.69047 179.444 -28.18 -236.85 33.605 237.049 PRESSAVG: 47031500 6.90069 57.6421 22.5821 57.6421 -8.86601 12.3996 22.5821 12.3996 7.39495 GPRESSAVG: 47031500 4.94576 57.6632 23.0493 55.2951 -8.30933 10.7455 21.9066 14.3223 7.87358 TIMING: 47031500 CPU: 52545.9, 0.00897541/step Wall: 52545.9, 0.00897541/step, 7.40097 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47031500 1829.1561 10357.1403 6770.9621 74.2722 -67903.9156 -575.1271 0.0000 0.0000 21968.1026 -27479.4093 310.4424 -49447.5119 -27301.6146 309.0833 221.3096 209.5982 310392.5202 1.8099 1.5033 PRESSURE: 47032000 62.4547 -416.942 570.666 -416.942 -422.546 322.394 570.666 322.394 -156.575 GPRESSURE: 47032000 25.5992 -312.391 542.257 -168.367 -186.429 284.224 348.273 409.762 -298.508 PRESSAVG: 47032000 -5.3139 16.3786 107.731 16.3786 8.33461 -11.9183 107.731 -11.9183 18.8381 GPRESSAVG: 47032000 -5.00215 15.4522 110.106 18.2928 10.6133 -12.5834 109.14 -10.1836 18.8227 TIMING: 47032000 CPU: 52550.4, 0.00897659/step Wall: 52550.4, 0.00897659/step, 7.4007 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47032000 1838.1579 10340.4983 6873.5524 81.7081 -67547.6886 -803.3362 0.0000 0.0000 22019.7949 -27197.3133 311.1728 -49217.1082 -27025.1313 310.5819 -172.2221 -153.1128 311199.7748 7.2863 8.1446 PRESSURE: 47032500 -40.5669 -128.894 19.9093 -128.894 184.438 318.019 19.9093 318.019 -291.294 GPRESSURE: 47032500 17.129 -226.28 130.228 70.3268 196.928 412.147 -168.514 201.331 -259.389 PRESSAVG: 47032500 -3.69001 -46.3868 32.6698 -46.3868 -15.1614 -60.4456 32.6698 -60.4456 4.36062 GPRESSAVG: 47032500 -3.38809 -45.4629 34.6162 -47.0184 -15.4242 -62.8221 33.7881 -60.7687 3.72686 TIMING: 47032500 CPU: 52554.9, 0.00900432/step Wall: 52554.9, 0.00900432/step, 7.42231 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47032500 1839.4054 10356.5773 6853.6321 90.0219 -67920.2387 -647.4415 0.0000 0.0000 21986.9474 -27441.0961 310.7087 -49428.0435 -27270.2283 308.7377 -49.1410 -15.1107 310092.2411 -4.8303 -5.0285 LDB: ============= START OF LOAD BALANCING ============== 52556.8 LDB: ============== END OF LOAD BALANCING =============== 52556.8 LDB: =============== DONE WITH MIGRATION ================ 52556.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52557.2 LDB: Largest compute 280 load 0.040500 is 13.4% of average load 0.301791 LDB: Average compute 0.011420 is 3.8% of average load 0.301791 LDB: TIME 52557.2 LOAD: AVG 0.301791 MAX 0.3329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52557.2 LOAD: AVG 0.301791 MAX 0.3329 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52557.2 LOAD: AVG 0.301791 MAX 0.319644 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52557.2 LDB: =============== DONE WITH MIGRATION ================ 52557.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47033000 -271.706 116.111 -142.195 116.111 290.291 -248.292 -142.195 -248.292 -71.628 GPRESSURE: 47033000 -200.676 12.4591 -120.542 86.236 237.861 -192.842 -177.19 -232.073 -81.5916 PRESSAVG: 47033000 -20.2698 -3.86701 -35.4873 -3.86701 24.0574 8.2965 -35.4873 8.2965 -4.50584 GPRESSAVG: 47033000 -19.7593 -0.94145 -36.8789 -3.72326 23.7565 8.82016 -35.9231 5.79577 -6.23037 TIMING: 47033000 CPU: 52559.4, 0.00898486/step Wall: 52559.4, 0.00898486/step, 7.40502 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47033000 1882.6198 10500.2533 6850.5337 63.9690 -67851.2822 -730.1713 0.0000 0.0000 22081.7403 -27202.3374 312.0482 -49284.0777 -27026.6845 310.2340 -17.6811 -14.8024 309507.9564 -0.2394 -0.7444 PRESSURE: 47033500 176.735 481.616 269.113 481.616 -246.235 241.736 269.113 241.736 28.3787 GPRESSURE: 47033500 150.988 341.021 249.833 522.397 -256.999 17.657 156.671 334.599 138.513 PRESSAVG: 47033500 27.7124 -12.788 61.6625 -12.788 -31.0672 -16.2622 61.6625 -16.2622 21.4503 GPRESSAVG: 47033500 29.6428 -14.3354 64.4036 -13.743 -32.4075 -16.218 61.7369 -14.6736 21.5661 TIMING: 47033500 CPU: 52563.8, 0.00895853/step Wall: 52563.8, 0.00895853/step, 7.38208 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47033500 1879.1696 10295.0330 6854.2983 72.6353 -67738.2686 -686.1166 0.0000 0.0000 21845.2600 -27477.9889 308.7064 -49323.2489 -27307.8566 310.8509 -13.7069 10.8344 309695.1480 6.0319 6.2671 PRESSURE: 47034000 309.989 389.806 -527.574 389.806 -315.32 109.651 -527.574 109.651 481.85 GPRESSURE: 47034000 316.484 287.596 -315.944 310.419 -203.898 27.3366 -314.939 147.679 438.111 PRESSAVG: 47034000 49.5242 21.8902 27.3061 21.8902 -44.8522 55.5864 27.3061 55.5864 -0.691117 GPRESSAVG: 47034000 49.5163 22.2239 26.7788 20.976 -45.939 55.9067 26.5297 56.1458 -2.92596 TIMING: 47034000 CPU: 52568.3, 0.00898645/step Wall: 52568.3, 0.00898645/step, 7.40383 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47034000 1893.2249 10366.3227 6902.5597 80.7889 -67851.8165 -638.0594 0.0000 0.0000 21943.5576 -27303.4222 310.0955 -49246.9797 -27131.4204 309.7446 158.8399 183.5655 310742.0316 1.3270 0.2171 LDB: ============= START OF LOAD BALANCING ============== 52571.2 LDB: ============== END OF LOAD BALANCING =============== 52571.2 LDB: =============== DONE WITH MIGRATION ================ 52571.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52571.5 LDB: Largest compute 280 load 0.039468 is 13.1% of average load 0.302222 LDB: Average compute 0.011388 is 3.8% of average load 0.302222 LDB: TIME 52571.5 LOAD: AVG 0.302222 MAX 0.327035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52571.5 LOAD: AVG 0.302222 MAX 0.327035 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52571.5 LOAD: AVG 0.302222 MAX 0.319483 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52571.5 LDB: =============== DONE WITH MIGRATION ================ 52571.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47034500 -234.549 -209.423 -484.065 -209.423 306.362 518.28 -484.065 518.28 -1173.39 GPRESSURE: 47034500 -107.403 -169.404 -572.367 -166.299 189.454 436.152 -310.036 479.202 -1145.48 PRESSAVG: 47034500 -43.8257 7.08486 -10.1135 7.08486 -12.2117 -12.3836 -10.1135 -12.3836 21.0163 GPRESSAVG: 47034500 -44.4109 6.63108 -10.1475 9.37235 -11.2669 -11.7782 -8.8616 -12.5738 20.2008 TIMING: 47034500 CPU: 52572.8, 0.00897638/step Wall: 52572.8, 0.00897638/step, 7.39429 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47034500 1968.6471 10284.3380 6862.8332 86.6611 -67918.7289 -535.7258 0.0000 0.0000 21811.1008 -27440.8744 308.2237 -49251.9752 -27272.8985 309.9126 -367.1938 -354.4756 310596.6829 -11.6737 -11.8257 WRITING COORDINATES TO DCD FILE AT STEP 47035000 WRITING COORDINATES TO RESTART FILE AT STEP 47035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47035000 -288.851 -97.5913 -133.466 -97.5913 -280.081 327.734 -133.466 327.734 -546.655 GPRESSURE: 47035000 -394.842 -75.3035 -73.3646 -37.076 -287.298 253.574 -172.099 245.48 -425.58 PRESSAVG: 47035000 16.9055 -5.87909 -30.9002 -5.87909 -11.364 19.1898 -30.9002 19.1898 25.7566 GPRESSAVG: 47035000 17.0736 -6.23925 -28.8214 -5.81934 -11.2761 16.9778 -32.6765 19.1076 26.2127 TIMING: 47035000 CPU: 52577.3, 0.00896111/step Wall: 52577.3, 0.00896111/step, 7.38047 hours remaining, 3762.992188 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: 47035000 1883.2972 10311.8193 6906.2351 75.7227 -67742.2708 -654.5561 0.0000 0.0000 21720.0677 -27499.6848 306.9372 -49219.7525 -27332.7861 308.8468 -371.8622 -369.2398 313110.3847 10.4327 10.6701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47035000 PRESSURE: 47035500 -525.349 163.278 -124.374 163.278 250.123 -27.8344 -124.374 -27.8344 408.638 GPRESSURE: 47035500 -422.296 241.005 -167.369 -45.4288 69.4336 -134.263 12.8255 -37.0804 548.034 PRESSAVG: 47035500 -43.6696 -48.9035 -44.2735 -48.9035 35.6572 8.94004 -44.2735 8.94004 38.8733 GPRESSAVG: 47035500 -42.6697 -46.448 -45.8077 -47.6733 37.1026 11.445 -43.7888 8.61487 39.9489 TIMING: 47035500 CPU: 52581.7, 0.00887708/step Wall: 52581.7, 0.00887708/step, 7.31003 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47035500 1834.7642 10348.3442 6891.5310 101.8922 -67519.9630 -639.2572 0.0000 0.0000 21909.2140 -27073.4746 309.6102 -48982.6886 -26893.6414 309.4242 44.4707 65.0574 311350.8941 10.2870 11.4606 LDB: ============= START OF LOAD BALANCING ============== 52585.4 LDB: ============== END OF LOAD BALANCING =============== 52585.4 LDB: =============== DONE WITH MIGRATION ================ 52585.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52585.8 LDB: Largest compute 280 load 0.039459 is 13.1% of average load 0.300529 LDB: Average compute 0.011360 is 3.8% of average load 0.300529 LDB: TIME 52585.8 LOAD: AVG 0.300529 MAX 0.327437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52585.8 LOAD: AVG 0.300529 MAX 0.327437 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52585.8 LOAD: AVG 0.300529 MAX 0.31842 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52585.8 LDB: =============== DONE WITH MIGRATION ================ 52585.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47036000 151.186 -106.51 184.674 -106.51 -651.887 -537.129 184.674 -537.129 -410.809 GPRESSURE: 47036000 12.7783 -120.317 142.123 -9.32135 -460.021 -439.92 125.782 -374.618 -403.609 PRESSAVG: 47036000 -35.2714 7.99189 -22.817 7.99189 12.3549 -28.7349 -22.817 -28.7349 4.31092 GPRESSAVG: 47036000 -33.1513 8.90539 -24.3586 6.85826 11.9206 -29.5334 -23.8836 -28.2556 4.83283 TIMING: 47036000 CPU: 52586.2, 0.00894493/step Wall: 52586.2, 0.00894494/step, 7.36466 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47036000 1900.2962 10338.5218 6822.2272 79.8947 -67589.6310 -715.6336 0.0000 0.0000 21980.4170 -27183.9077 310.6164 -49164.3246 -27018.6278 310.7664 -303.8368 -283.6174 309813.4791 -6.2019 -5.4659 PRESSURE: 47036500 -420.745 183.473 -8.10999 183.473 -195.35 -133.88 -8.10999 -133.88 118.909 GPRESSURE: 47036500 -362.92 158.164 -188.81 127.128 -150.507 -148.012 18.4788 -88.0329 118.365 PRESSAVG: 47036500 24.1908 20.3922 -73.9953 20.3922 -4.84228 -28.8218 -73.9953 -28.8218 16.1483 GPRESSAVG: 47036500 24.0695 19.5064 -75.1734 21.2114 -4.29351 -27.4917 -72.628 -31.9365 15.7972 TIMING: 47036500 CPU: 52590.7, 0.00899845/step Wall: 52590.7, 0.00899845/step, 7.40747 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47036500 1925.6006 10339.7722 6815.8691 78.6458 -67631.0495 -691.6249 0.0000 0.0000 21859.7194 -27303.0674 308.9107 -49162.7868 -27135.4760 310.3960 -165.7286 -131.6874 311369.4579 11.8323 11.8577 PRESSURE: 47037000 227.907 -135.932 18.1713 -135.932 -70.6988 -439.576 18.1713 -439.576 -21.5535 GPRESSURE: 47037000 245.584 0.560348 103.095 -9.54509 -10.8686 -439.452 74.4853 -384.809 -21.1572 PRESSAVG: 47037000 -4.72165 21.9356 -40.9695 21.9356 57.2508 -36.0632 -40.9695 -36.0632 3.06122 GPRESSAVG: 47037000 -4.99623 20.0598 -40.9098 22.184 55.3073 -34.2918 -41.7513 -33.9284 3.74275 TIMING: 47037000 CPU: 52595.2, 0.00895325/step Wall: 52595.2, 0.00895325/step, 7.36902 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47037000 1868.3921 10412.8884 6817.1218 90.2958 -67550.3655 -714.7701 0.0000 0.0000 21886.5194 -27189.9182 309.2895 -49076.4376 -27028.0887 310.3714 45.2184 71.1862 311303.7903 18.5301 18.0179 LDB: ============= START OF LOAD BALANCING ============== 52599.8 LDB: ============== END OF LOAD BALANCING =============== 52599.8 LDB: =============== DONE WITH MIGRATION ================ 52599.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52600.2 LDB: Largest compute 114 load 0.038754 is 12.8% of average load 0.302105 LDB: Average compute 0.011373 is 3.8% of average load 0.302105 LDB: TIME 52600.2 LOAD: AVG 0.302105 MAX 0.326673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52600.2 LOAD: AVG 0.302105 MAX 0.326673 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52600.2 LOAD: AVG 0.302105 MAX 0.320201 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52600.2 LDB: =============== DONE WITH MIGRATION ================ 52600.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47037500 -323.499 -48.5942 201.194 -48.5942 -59.7337 -100.01 201.194 -100.01 -80.6634 GPRESSURE: 47037500 -282.667 -216.684 435.067 -105.437 -128.174 -132.022 9.63659 -171.884 10.5779 PRESSAVG: 47037500 5.80744 52.5496 88.0789 52.5496 -4.96753 3.29614 88.0789 3.29614 5.41616 GPRESSAVG: 47037500 4.95249 50.588 88.8248 52.5853 -6.92563 5.52069 86.5351 5.0237 5.40458 TIMING: 47037500 CPU: 52599.7, 0.00895637/step Wall: 52599.7, 0.00895637/step, 7.37034 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47037500 1861.4305 10408.9078 6818.8865 82.6835 -67783.4523 -383.6096 0.0000 0.0000 21952.3291 -27042.8245 310.2194 -48995.1537 -26859.4134 310.5850 -154.6321 -133.4212 311166.1274 2.0854 1.1438 PRESSURE: 47038000 -77.2739 116.703 167.467 116.703 614.67 -212.7 167.467 -212.7 426.622 GPRESSURE: 47038000 -161.154 144.696 192.31 -14.8168 655.822 -219.182 172.309 -9.96757 495.828 PRESSAVG: 47038000 20.502 -85.0941 27.5995 -85.0941 -21.2072 38.4861 27.5995 38.4861 -7.90164 GPRESSAVG: 47038000 20.1064 -83.9555 26.8219 -84.1993 -20.0188 38.4412 28.5456 37.6235 -7.28396 TIMING: 47038000 CPU: 52604.1, 0.00887635/step Wall: 52604.1, 0.00887635/step, 7.30326 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47038000 1837.5342 10326.0282 6937.8465 90.8382 -67521.8232 -638.4608 0.0000 0.0000 21804.6357 -27163.4012 308.1323 -48968.0369 -26999.5594 310.5877 321.3394 330.1656 311797.8315 -2.8690 -2.3988 PRESSURE: 47038500 465.771 -172.749 -7.23594 -172.749 -179.404 -215.512 -7.23594 -215.512 287.851 GPRESSURE: 47038500 330.184 192.976 -71.9845 -246.667 -126.195 -304.662 72.9893 -106.093 365.214 PRESSAVG: 47038500 5.46908 -12.3627 2.46199 -12.3627 -22.3836 6.15633 2.46199 6.15633 -7.63128 GPRESSAVG: 47038500 4.19872 -13.9507 2.25501 -10.2631 -21.391 5.81792 -0.110942 6.62611 -7.21467 TIMING: 47038500 CPU: 52608.6, 0.00893776/step Wall: 52608.6, 0.00893776/step, 7.35255 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47038500 1864.1565 10370.5035 6911.7734 81.5337 -67671.2428 -517.3698 0.0000 0.0000 21966.6165 -26994.0289 310.4213 -48960.6454 -26816.5264 310.6081 191.4059 189.7344 313084.1003 -8.1819 -8.1356 LDB: ============= START OF LOAD BALANCING ============== 52614.1 LDB: ============== END OF LOAD BALANCING =============== 52614.1 LDB: =============== DONE WITH MIGRATION ================ 52614.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52614.4 LDB: Largest compute 280 load 0.043108 is 14.4% of average load 0.299757 LDB: Average compute 0.011334 is 3.8% of average load 0.299757 LDB: TIME 52614.4 LOAD: AVG 0.299757 MAX 0.320207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52614.4 LOAD: AVG 0.299757 MAX 0.320207 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52614.4 LOAD: AVG 0.299757 MAX 0.315958 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52614.4 LDB: =============== DONE WITH MIGRATION ================ 52614.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47039000 -343.621 57.2727 314.829 57.2727 -391.057 222.608 314.829 222.608 -225.597 GPRESSURE: 47039000 -349.863 -193.742 312.936 67.2164 -344.546 329.21 157.265 76.3493 -202.752 PRESSAVG: 47039000 20.2477 -0.448724 -32.7415 -0.448724 -49.3272 1.44536 -32.7415 1.44536 -17.3044 GPRESSAVG: 47039000 22.3738 -0.0349029 -31.7408 -0.169312 -50.8337 2.98257 -29.7382 -1.58939 -16.6438 TIMING: 47039000 CPU: 52613, 0.00895387/step Wall: 52613, 0.00895387/step, 7.36456 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47039000 1847.4366 10361.0423 6943.5305 89.0409 -67647.9648 -610.6593 0.0000 0.0000 22010.2575 -27007.3162 311.0381 -49017.5737 -26826.5754 311.7283 -320.0920 -299.0535 311525.9414 -15.4613 -15.0346 PRESSURE: 47039500 -47.723 64.7481 252.166 64.7481 202.053 -45.845 252.166 -45.845 -18.6889 GPRESSURE: 47039500 -178.01 34.2992 268.318 65.7173 379.842 -191.72 197.499 -330.363 18.9143 PRESSAVG: 47039500 -19.7984 19.1435 68.8636 19.1435 -27.4193 -26.719 68.8636 -26.719 -10.1754 GPRESSAVG: 47039500 -21.97 18.5847 67.0289 19.0527 -26.3605 -27.2374 66.951 -25.7806 -9.74117 TIMING: 47039500 CPU: 52617.5, 0.00892752/step Wall: 52617.5, 0.00892752/step, 7.34165 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47039500 1886.4686 10239.7956 6883.9159 82.8673 -67601.4821 -573.8417 0.0000 0.0000 21889.3214 -27192.9551 309.3291 -49082.2764 -27024.3174 309.8679 45.2137 73.5822 312012.4217 -19.1310 -19.3572 WRITING COORDINATES TO DCD FILE AT STEP 47040000 WRITING COORDINATES TO RESTART FILE AT STEP 47040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47040000 -139.667 -66.3539 -79.7178 -66.3539 -774.995 89.7162 -79.7178 89.7162 -307.695 GPRESSURE: 47040000 -211.311 -151.525 -7.17381 -28.4211 -455.213 44.7906 -161.031 110.432 -473.541 PRESSAVG: 47040000 19.1824 75.3945 36.4498 75.3945 29.1829 72.1814 36.4498 72.1814 -22.1932 GPRESSAVG: 47040000 21.3212 73.0461 36.9708 76.3252 28.9548 71.7216 37.9036 73.7151 -23.3646 TIMING: 47040000 CPU: 52622, 0.00892172/step Wall: 52622, 0.00892172/step, 7.33564 hours remaining, 3762.992188 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: 47040000 1946.1199 10370.9464 6910.8604 78.2893 -67694.2791 -626.7625 0.0000 0.0000 21983.7695 -27031.0562 310.6637 -49014.8257 -26857.1363 309.7868 -407.4524 -380.0213 312239.4731 8.7240 8.9705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47040000 PRESSURE: 47040500 572.24 196.074 -243.5 196.074 -411.342 18.931 -243.5 18.931 29.0162 GPRESSURE: 47040500 417.586 120.565 -190.305 155.356 -346.124 252.7 -249.174 107.126 91.5196 PRESSAVG: 47040500 73.8924 -16.3421 46.218 -16.3421 -38.8674 33.9707 46.218 33.9707 -26.8031 GPRESSAVG: 47040500 75.607 -16.2514 47.7865 -16.9235 -41.2754 34.7382 46.2848 34.5727 -26.5005 TIMING: 47040500 CPU: 52626.4, 0.00888414/step Wall: 52626.4, 0.00888414/step, 7.3035 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47040500 1868.1906 10396.7824 6901.2282 82.3485 -67688.2194 -501.6482 0.0000 0.0000 21866.9958 -27074.3221 309.0136 -48941.3180 -26906.1226 310.3137 63.3049 54.3271 310721.0041 2.7406 2.6104 LDB: ============= START OF LOAD BALANCING ============== 52628.4 LDB: ============== END OF LOAD BALANCING =============== 52628.4 LDB: =============== DONE WITH MIGRATION ================ 52628.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52628.7 LDB: Largest compute 2615 load 0.036591 is 12.1% of average load 0.301416 LDB: Average compute 0.011371 is 3.8% of average load 0.301416 LDB: TIME 52628.7 LOAD: AVG 0.301416 MAX 0.319446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52628.7 LOAD: AVG 0.301416 MAX 0.319446 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52628.7 LOAD: AVG 0.301416 MAX 0.319446 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52628.7 LDB: =============== DONE WITH MIGRATION ================ 52628.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47041000 113.626 -28.2823 -177.01 -28.2823 82.7497 -153.304 -177.01 -153.304 -270.229 GPRESSURE: 47041000 151.252 -148.935 -33.2848 -7.52679 169.581 -237.268 -213.098 -59.9822 -288.948 PRESSAVG: 47041000 2.44968 14.4696 86.4647 14.4696 64.9278 16.9656 86.4647 16.9656 22.4369 GPRESSAVG: 47041000 2.74849 14.3847 88.139 15.114 67.0004 14.949 86.7572 16.8529 23.8653 TIMING: 47041000 CPU: 52630.9, 0.00894396/step Wall: 52630.9, 0.00894396/step, 7.35144 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47041000 1837.2105 10379.7693 6974.6961 75.3269 -67801.1165 -548.4645 0.0000 0.0000 21963.2980 -27119.2802 310.3745 -49082.5782 -26945.4276 309.9936 -24.6178 10.6284 311120.5505 29.9381 31.2047 PRESSURE: 47041500 313.416 -238.16 -271.614 -238.16 186.977 247.146 -271.614 247.146 180.666 GPRESSURE: 47041500 410.103 -201.907 -186.252 -278.86 270.926 130.304 -319.899 203.146 56.1979 PRESSAVG: 47041500 17.8318 10.4784 14.9742 10.4784 -0.683569 5.83657 14.9742 5.83657 -1.59959 GPRESSAVG: 47041500 17.755 12.0885 16.1193 10.5446 1.49198 5.45523 14.5945 6.09739 -3.65561 TIMING: 47041500 CPU: 52635.3, 0.00893009/step Wall: 52635.3, 0.0089301/step, 7.3388 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47041500 1932.8319 10433.4926 6915.6045 71.6435 -67433.3415 -732.4577 0.0000 0.0000 21833.6435 -26978.5831 308.5422 -48812.2267 -26814.1164 310.1389 227.0195 245.7422 311277.7842 5.1829 5.1971 PRESSURE: 47042000 -274.397 45.3751 594.61 45.3751 323.311 -152.848 594.61 -152.848 -252.631 GPRESSURE: 47042000 -170.345 5.07106 702.011 -116.146 243.269 -259.161 535.047 -121.762 -191.589 PRESSAVG: 47042000 57.7176 14.8049 55.7466 14.8049 29.8529 37.7668 55.7466 37.7668 25.0626 GPRESSAVG: 47042000 57.655 15.3267 55.5989 14.3052 27.9915 35.0427 57.4865 39.067 25.0122 TIMING: 47042000 CPU: 52639.8, 0.00895096/step Wall: 52639.8, 0.00895096/step, 7.35471 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47042000 1824.4603 10403.3208 6853.6994 78.0597 -67922.2469 -679.9655 0.0000 0.0000 21846.6095 -27596.0625 308.7255 -49442.6720 -27426.0912 309.5035 -67.9054 -39.5552 310609.7735 37.5444 36.8863 LDB: ============= START OF LOAD BALANCING ============== 52642.7 LDB: ============== END OF LOAD BALANCING =============== 52642.7 LDB: =============== DONE WITH MIGRATION ================ 52642.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52643 LDB: Largest compute 136 load 0.037988 is 12.6% of average load 0.300346 LDB: Average compute 0.011362 is 3.8% of average load 0.300346 LDB: TIME 52643 LOAD: AVG 0.300346 MAX 0.322171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52643 LOAD: AVG 0.300346 MAX 0.322171 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52643 LOAD: AVG 0.300346 MAX 0.316798 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52643 LDB: =============== DONE WITH MIGRATION ================ 52643 Info: useSync: 1 useProxySync: 0 PRESSURE: 47042500 123.913 174.275 183.288 174.275 -212.486 397.621 183.288 397.621 -110.026 GPRESSURE: 47042500 224.795 292.345 116.538 280.025 -295.083 405.149 49.9548 353.945 -153.518 PRESSAVG: 47042500 7.54393 36.3158 10.893 36.3158 11.5562 -19.3506 10.893 -19.3506 13.4302 GPRESSAVG: 47042500 6.3501 35.6628 11.2106 34.6138 10.0543 -19.4361 10.3712 -20.5775 14.5575 TIMING: 47042500 CPU: 52644.3, 0.00897665/step Wall: 52644.3, 0.00897665/step, 7.37456 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47042500 1867.2936 10325.0367 6877.8014 77.0953 -67978.0997 -644.1224 0.0000 0.0000 22030.6386 -27444.3565 311.3261 -49474.9951 -27278.1342 309.2956 -66.1999 -74.6020 308973.2307 10.8435 10.3206 PRESSURE: 47043000 -140.234 32.0401 158.861 32.0401 35.4518 -97.2956 158.861 -97.2956 735.65 GPRESSURE: 47043000 -178.726 -126.262 96.4189 87.6182 65.585 -135.163 141.055 -218.997 766.125 PRESSAVG: 47043000 5.37014 -2.26847 59.4606 -2.26847 -8.94491 -33.8886 59.4606 -33.8886 -23.0355 GPRESSAVG: 47043000 5.28373 -2.38265 60.6055 -4.00529 -8.87479 -35.416 57.4181 -31.9812 -23.6814 TIMING: 47043000 CPU: 52648.8, 0.00896124/step Wall: 52648.8, 0.00896124/step, 7.36067 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47043000 1812.0512 10362.1410 6859.3742 72.9601 -67799.1354 -569.1625 0.0000 0.0000 21885.7371 -27376.0343 309.2784 -49261.7714 -27211.7352 309.1255 210.2894 217.6611 310494.1266 -8.8701 -9.0908 PRESSURE: 47043500 176.164 -353.637 -158.972 -353.637 113.184 -97.2727 -158.972 -97.2727 559.431 GPRESSURE: 47043500 155.235 -328.705 -218.257 -230.639 172.89 -29.1691 -103.627 74.2129 545.519 PRESSAVG: 47043500 -33.3776 -58.1316 -21.0366 -58.1316 38.0698 -37.237 -21.0366 -37.237 -22.8751 GPRESSAVG: 47043500 -34.2152 -57.2818 -21.8566 -57.8105 36.3616 -36.1302 -20.2783 -37.2941 -23.5059 TIMING: 47043500 CPU: 52653.3, 0.00904233/step Wall: 52653.3, 0.00904233/step, 7.42601 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47043500 1847.4810 10349.3978 6849.7075 94.4978 -67958.0778 -533.2945 0.0000 0.0000 22024.5206 -27325.7675 311.2396 -49350.2882 -27141.2289 309.6235 282.9261 291.2147 309582.0684 -6.0610 -7.1198 LDB: ============= START OF LOAD BALANCING ============== 52657.1 LDB: ============== END OF LOAD BALANCING =============== 52657.1 LDB: =============== DONE WITH MIGRATION ================ 52657.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52657.4 LDB: Largest compute 2615 load 0.038503 is 12.8% of average load 0.300994 LDB: Average compute 0.011371 is 3.8% of average load 0.300994 LDB: TIME 52657.4 LOAD: AVG 0.300994 MAX 0.32323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52657.4 LOAD: AVG 0.300994 MAX 0.32323 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52657.4 LOAD: AVG 0.300994 MAX 0.318396 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52657.4 LDB: =============== DONE WITH MIGRATION ================ 52657.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47044000 -456.513 -77.9533 -55.2115 -77.9533 -610.606 -50.3769 -55.2115 -50.3769 76.0042 GPRESSURE: 47044000 -275.58 -202.809 49.6246 48.5945 -678.215 -178.57 -83.483 -193.072 65.6009 PRESSAVG: 47044000 -22.5448 -33.1436 -3.03437 -33.1436 29.8227 -10.1594 -3.03437 -10.1594 1.00899 GPRESSAVG: 47044000 -22.3869 -32.4067 -3.10444 -32.5901 30.6219 -9.63191 -3.76603 -9.75922 -0.35242 TIMING: 47044000 CPU: 52657.8, 0.00904392/step Wall: 52657.8, 0.00904392/step, 7.42606 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47044000 1890.3040 10364.3895 6867.9234 81.6990 -67589.7658 -841.4251 0.0000 0.0000 21858.0541 -27368.8208 308.8872 -49226.8749 -27200.2075 309.8440 -330.3716 -296.0646 311900.4034 2.7623 2.6275 PRESSURE: 47044500 193.49 -129.951 177.718 -129.951 60.4245 177.193 177.718 177.193 188.04 GPRESSURE: 47044500 116.696 -114.486 235.932 -58.7923 184.059 232.491 280.299 170.337 217.179 PRESSAVG: 47044500 -21.3362 -1.35325 3.97669 -1.35325 2.92667 -23.0685 3.97669 -23.0685 24.7891 GPRESSAVG: 47044500 -21.581 -2.42367 2.46833 -2.19305 4.21667 -23.4256 4.72751 -22.7764 25.1265 TIMING: 47044500 CPU: 52662.3, 0.00892246/step Wall: 52662.3, 0.00892246/step, 7.32509 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47044500 1876.1035 10247.0888 6815.8308 81.4177 -67576.9939 -732.2442 0.0000 0.0000 21768.0840 -27520.7133 307.6158 -49288.7973 -27353.1146 309.2303 147.3184 172.6446 310997.9854 2.1265 2.5874 WRITING COORDINATES TO DCD FILE AT STEP 47045000 WRITING COORDINATES TO RESTART FILE AT STEP 47045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47045000 213.133 302.442 -145.031 302.442 309.842 19.3579 -145.031 19.3579 183.658 GPRESSURE: 47045000 187.08 157.753 -377.25 280.055 414.173 -77.0012 92.2458 79.4477 234.554 PRESSAVG: 47045000 47.2263 11.1368 -14.7133 11.1368 -53.8838 -29.1522 -14.7133 -29.1522 9.87568 GPRESSAVG: 47045000 48.1187 13.0908 -14.4232 10.4473 -55.447 -28.4358 -15.6463 -28.3447 11.2748 TIMING: 47045000 CPU: 52666.8, 0.00898304/step Wall: 52666.8, 0.00898304/step, 7.37358 hours remaining, 3762.992188 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: 47045000 1893.9888 10341.0511 6856.7502 80.3314 -67874.5828 -532.1214 0.0000 0.0000 21889.2026 -27345.3801 309.3274 -49234.5827 -27169.7281 308.8895 235.5443 278.6023 311311.0241 1.0727 1.3155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47045000 LDB: ============= START OF LOAD BALANCING ============== 52671.4 LDB: ============== END OF LOAD BALANCING =============== 52671.4 LDB: =============== DONE WITH MIGRATION ================ 52671.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52671.8 LDB: Largest compute 108 load 0.038090 is 12.6% of average load 0.301255 LDB: Average compute 0.011359 is 3.8% of average load 0.301255 LDB: TIME 52671.8 LOAD: AVG 0.301255 MAX 0.322318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52671.8 LOAD: AVG 0.301255 MAX 0.322318 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52671.8 LOAD: AVG 0.301255 MAX 0.317955 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52671.8 LDB: =============== DONE WITH MIGRATION ================ 52671.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47045500 -792.175 47.167 -582.334 47.167 16.3724 -229.26 -582.334 -229.26 88.7326 GPRESSURE: 47045500 -769.004 -80.9097 -526.627 -8.61993 1.35594 -253.022 -575.359 -337.947 85.4465 PRESSAVG: 47045500 -22.1902 23.2767 5.17313 23.2767 -6.95322 -19.404 5.17313 -19.404 9.56333 GPRESSAVG: 47045500 -22.9756 23.2769 4.80785 19.9116 -6.68035 -18.8503 4.40021 -19.9237 9.21248 TIMING: 47045500 CPU: 52671.3, 0.00901309/step Wall: 52671.3, 0.00901309/step, 7.39699 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47045500 1929.9885 10309.6650 6887.6278 79.1015 -67657.3944 -705.8153 0.0000 0.0000 21800.1282 -27356.6988 308.0686 -49156.8269 -27193.6185 308.8009 -229.0232 -227.4004 312629.9038 -6.5267 -6.8145 PRESSURE: 47046000 -155.347 -147.786 -178.08 -147.786 -199.99 -113.295 -178.08 -113.295 -39.3756 GPRESSURE: 47046000 53.0851 -59.838 -42.9424 -11.4297 -418.085 -98.6646 -211.873 -323.422 12.2649 PRESSAVG: 47046000 5.17875 5.1168 14.9333 5.1168 38.7151 -9.17249 14.9333 -9.17249 -24.3532 GPRESSAVG: 47046000 4.48453 4.98104 13.7581 7.66508 38.1229 -9.01569 14.427 -10.6566 -23.1107 TIMING: 47046000 CPU: 52675.8, 0.00895509/step Wall: 52675.8, 0.00895509/step, 7.34815 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47046000 1864.0788 10261.4025 6831.6244 90.1238 -67841.4741 -479.2148 0.0000 0.0000 21902.9029 -27370.5565 309.5210 -49273.4594 -27203.4591 309.2105 -131.5710 -117.5785 311499.0297 6.5135 6.4989 PRESSURE: 47046500 -248.178 -179.94 -143.92 -179.94 -483.625 -244.059 -143.92 -244.059 -560.007 GPRESSURE: 47046500 -263.11 -135.356 -285.782 -181.628 -376.566 -179.911 -10.7778 -78.0473 -599.749 PRESSAVG: 47046500 -51.7186 11.7148 47.9582 11.7148 -14.8207 24.1726 47.9582 24.1726 13.4265 GPRESSAVG: 47046500 -53.0236 11.4288 48.6364 10.5227 -14.5852 23.7963 46.1606 25.1488 12.94 TIMING: 47046500 CPU: 52680.3, 0.00898029/step Wall: 52680.3, 0.00898029/step, 7.36758 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47046500 1909.6825 10433.0786 6829.6450 92.8918 -67772.9229 -480.8704 0.0000 0.0000 21782.6114 -27205.8842 307.8211 -48988.4956 -27034.2523 309.1718 -430.6032 -413.1416 311036.3908 -17.7043 -18.2229 LDB: ============= START OF LOAD BALANCING ============== 52685.8 LDB: ============== END OF LOAD BALANCING =============== 52685.8 LDB: =============== DONE WITH MIGRATION ================ 52685.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52686.2 LDB: Largest compute 122 load 0.038483 is 12.8% of average load 0.301485 LDB: Average compute 0.011337 is 3.8% of average load 0.301485 LDB: TIME 52686.2 LOAD: AVG 0.301485 MAX 0.329744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52686.2 LOAD: AVG 0.301485 MAX 0.329744 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52686.2 LOAD: AVG 0.301485 MAX 0.319431 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52686.2 LDB: =============== DONE WITH MIGRATION ================ 52686.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47047000 94.1111 236.279 3.09373 236.279 122.488 -162.357 3.09373 -162.357 311.753 GPRESSURE: 47047000 34.6853 285.566 109.929 271.589 296.585 -138.688 -20.8057 -64.7719 215.344 PRESSAVG: 47047000 -66.3433 -4.31727 40.9451 -4.31727 23.4552 -55.3658 40.9451 -55.3658 -26.2904 GPRESSAVG: 47047000 -66.4683 -4.46385 40.6736 -4.044 23.7906 -56.2036 39.453 -55.8696 -24.9388 TIMING: 47047000 CPU: 52684.8, 0.00905531/step Wall: 52684.8, 0.00905531/step, 7.42787 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47047000 1881.5870 10366.5501 6892.7372 78.3811 -68011.8043 -497.8197 0.0000 0.0000 21723.1865 -27567.1822 306.9813 -49290.3686 -27398.0572 308.9286 176.1173 182.2046 309994.8186 -23.0595 -22.5388 PRESSURE: 47047500 -410.804 -95.3064 -303.677 -95.3064 152.722 -196.741 -303.677 -196.741 -123.286 GPRESSURE: 47047500 -354.263 101.94 -371.999 -62.1741 345.938 -305.718 -186.649 -245.59 -250.498 PRESSAVG: 47047500 14.9482 -47.4281 9.5891 -47.4281 65.4438 62.6123 9.5891 62.6123 35.3386 GPRESSAVG: 47047500 13.0587 -47.2155 9.85407 -45.7384 64.6943 61.1726 9.35817 62.8311 34.9786 TIMING: 47047500 CPU: 52689.3, 0.00894579/step Wall: 52689.3, 0.00894579/step, 7.33679 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47047500 1879.6346 10294.7376 6862.5894 78.7557 -67988.1363 -518.6717 0.0000 0.0000 22069.6897 -27321.4011 311.8779 -49391.0908 -27145.3685 309.2676 -127.1227 -86.2745 310390.5936 38.5769 37.5772 PRESSURE: 47048000 244.697 160.292 -32.6763 160.292 86.0416 -246.984 -32.6763 -246.984 222.709 GPRESSURE: 47048000 334.461 392.188 -145.613 -51.5606 184.012 -257.934 80.4544 -179.397 146.558 PRESSAVG: 47048000 -32.7337 49.6113 -12.3506 49.6113 37.9102 51.139 -12.3506 51.139 -31.7142 GPRESSAVG: 47048000 -33.495 49.4574 -13.9501 48.3437 37.4159 52.3346 -13.3748 49.8639 -29.6112 TIMING: 47048000 CPU: 52693.8, 0.00900122/step Wall: 52693.8, 0.00900122/step, 7.381 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47048000 1857.7480 10344.9402 6890.2294 89.5894 -67426.8097 -830.6265 0.0000 0.0000 21961.1112 -27113.8181 310.3436 -49074.9293 -26943.8052 310.5539 184.4826 221.6769 309925.9088 -8.8459 -8.5634 PRESSURE: 47048500 -366.099 84.0141 -255.123 84.0141 -2.71123 224.929 -255.123 224.929 160.212 GPRESSURE: 47048500 -421.477 134.458 -144.716 174.429 67.7354 279.337 -257.527 131.155 185.908 PRESSAVG: 47048500 32.7282 8.88059 66.2018 8.88059 -20.1993 -0.871336 66.2018 -0.871336 -8.23113 GPRESSAVG: 47048500 34.6922 7.26762 66.6777 8.40713 -19.8075 -0.51225 66.6411 0.735242 -8.21875 TIMING: 47048500 CPU: 52698.3, 0.00898877/step Wall: 52698.3, 0.00898877/step, 7.36954 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47048500 1873.8292 10374.5131 6886.1975 80.1764 -67491.1066 -675.3056 0.0000 0.0000 21950.1769 -27001.5190 310.1890 -48951.6959 -26818.5823 311.8174 -69.5328 -55.9443 311408.6136 1.4326 2.2220 LDB: ============= START OF LOAD BALANCING ============== 52700.2 LDB: ============== END OF LOAD BALANCING =============== 52700.2 LDB: =============== DONE WITH MIGRATION ================ 52700.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52700.6 LDB: Largest compute 280 load 0.037736 is 12.5% of average load 0.300939 LDB: Average compute 0.011307 is 3.8% of average load 0.300939 LDB: TIME 52700.6 LOAD: AVG 0.300939 MAX 0.327024 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52700.6 LOAD: AVG 0.300939 MAX 0.327024 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52700.6 LOAD: AVG 0.300939 MAX 0.31895 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52700.6 LDB: =============== DONE WITH MIGRATION ================ 52700.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47049000 -356.23 177.356 -26.1091 177.356 -0.504583 384.018 -26.1091 384.018 -370.351 GPRESSURE: 47049000 -215.04 195.381 -84.5134 61.1262 -124.519 293.821 29.2603 124.915 -333.368 PRESSAVG: 47049000 48.6131 -29.636 36.2475 -29.636 -54.1573 8.97182 36.2475 8.97182 4.52537 GPRESSAVG: 47049000 47.5618 -31.9958 35.9864 -30.9807 -53.5898 9.16837 37.7058 6.09869 3.80596 TIMING: 47049000 CPU: 52702.7, 0.00895494/step Wall: 52702.7, 0.00895494/step, 7.34057 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47049000 1868.8776 10449.9044 6843.2705 90.4073 -67503.6192 -617.6498 0.0000 0.0000 22113.8467 -26754.9627 312.5019 -48868.8094 -26582.4993 311.9006 -242.3618 -224.3090 312294.0806 -0.3396 -0.7407 PRESSURE: 47049500 44.0451 70.739 351.612 70.739 317.032 32.0959 351.612 32.0959 110.455 GPRESSURE: 47049500 151.629 -49.4655 438.708 7.37465 276.301 41.3989 235.797 -41.4773 109.023 PRESSAVG: 47049500 1.45195 10.5403 -24.7671 10.5403 -15.1761 14.0106 -24.7671 14.0106 4.96968 GPRESSAVG: 47049500 1.29284 11.287 -25.3837 12.3071 -17.4537 12.8006 -23.3062 15.9638 4.2537 TIMING: 47049500 CPU: 52707.2, 0.0088727/step Wall: 52707.2, 0.0088727/step, 7.27192 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47049500 1827.8724 10274.5865 6880.7273 77.5366 -67610.7792 -576.7592 0.0000 0.0000 22024.9778 -27101.8377 311.2461 -49126.8154 -26920.4840 311.8001 157.1775 178.9842 311210.8077 -2.9182 -3.9690 PRESSURE: 47050000 -458.122 118.172 154.201 118.172 -626.237 -214.866 154.201 -214.866 -256.808 GPRESSURE: 47050000 -424.258 173.724 180.673 60.5038 -569.299 -223.614 97.6636 -321.399 -328.779 PRESSAVG: 47050000 -22.5158 25.737 43.3042 25.737 14.8346 -36.3453 43.3042 -36.3453 39.5513 GPRESSAVG: 47050000 -23.2847 25.5534 44.9623 26.6316 14.4806 -37.3354 40.9161 -37.0944 38.2497 TIMING: 47050000 CPU: 52711.6, 0.00894992/step Wall: 52711.6, 0.00894992/step, 7.33396 hours remaining, 3762.992188 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: 47050000 1883.5398 10545.8668 6892.3610 87.4525 -67728.8360 -639.4526 0.0000 0.0000 22017.1458 -26941.9227 311.1354 -48959.0685 -26771.5393 311.7862 -447.0557 -440.7787 312321.3668 10.6234 9.8152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47050000 WRITING COORDINATES TO DCD FILE AT STEP 47050000 WRITING COORDINATES TO RESTART FILE AT STEP 47050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47050000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 52714.5 LDB: ============== END OF LOAD BALANCING =============== 52714.5 LDB: =============== DONE WITH MIGRATION ================ 52714.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52714.9 LDB: Largest compute 280 load 0.038620 is 12.9% of average load 0.300533 LDB: Average compute 0.011317 is 3.8% of average load 0.300533 LDB: TIME 52714.9 LOAD: AVG 0.300533 MAX 0.332337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52714.9 LOAD: AVG 0.300533 MAX 0.332337 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52714.9 LOAD: AVG 0.300533 MAX 0.318248 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52714.9 LDB: =============== DONE WITH MIGRATION ================ 52714.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47050500 -65.0546 493.603 172.559 493.603 238.988 397.373 172.559 397.373 -120.959 GPRESSURE: 47050500 -8.90383 404.771 156.659 492.071 363.174 357.447 -101.326 404.966 -255.358 PRESSAVG: 47050500 -14.4427 8.98964 -5.40548 8.98964 -7.14368 -6.39967 -5.40548 -6.39967 -38.0965 GPRESSAVG: 47050500 -13.6467 7.06451 -5.54188 7.68211 -8.16497 -5.22842 -5.74914 -3.57778 -39.1162 TIMING: 47050500 CPU: 52716.2, 0.00903678/step Wall: 52716.2, 0.00903678/step, 7.40388 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47050500 1937.0799 10389.6368 6834.5483 90.6026 -67870.3206 -574.2656 0.0000 0.0000 22000.0437 -27192.6748 310.8937 -49192.7185 -27024.0159 310.3119 17.6582 32.9709 310700.3445 -19.8943 -20.3093 PRESSURE: 47051000 271.129 296.615 238.467 296.615 128.185 353.289 238.467 353.289 748.768 GPRESSURE: 47051000 305.108 -44.4763 144.497 163.015 377.577 332.139 244.698 444.618 538.453 PRESSAVG: 47051000 -34.9773 11.3689 36.2258 11.3689 41.0892 52.2085 36.2258 52.2085 -10.1586 GPRESSAVG: 47051000 -37.2439 10.8406 34.7737 9.41495 40.2241 51.7854 36.1527 53.8707 -8.65802 TIMING: 47051000 CPU: 52720.7, 0.00905991/step Wall: 52720.7, 0.00905991/step, 7.42158 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47051000 1784.5962 10374.8747 6864.2645 74.8207 -67832.5452 -599.6746 0.0000 0.0000 21898.1230 -27435.5407 309.4534 -49333.6638 -27267.2521 309.9799 382.6941 407.0458 310303.0702 -1.3489 -1.8926 PRESSURE: 47051500 305.4 -227.528 68.318 -227.528 272.731 280.458 68.318 280.458 818.084 GPRESSURE: 47051500 280.847 -77.848 -72.4254 -28.7953 372.405 317.095 17.212 228.777 853.221 PRESSAVG: 47051500 8.41269 12.2862 -73.5278 12.2862 1.10718 45.0348 -73.5278 45.0348 29.5549 GPRESSAVG: 47051500 9.70591 11.3431 -74.118 11.977 1.37637 47.5077 -74.1402 44.744 31.5983 TIMING: 47051500 CPU: 52725.2, 0.00904967/step Wall: 52725.2, 0.00904967/step, 7.41193 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47051500 1891.5233 10388.8588 6893.1424 93.8114 -67792.9677 -518.3982 0.0000 0.0000 21998.0093 -27046.0206 310.8650 -49044.0299 -26869.8747 309.7230 465.4052 502.1576 311461.4859 13.0249 14.2268 LDB: ============= START OF LOAD BALANCING ============== 52729 LDB: ============== END OF LOAD BALANCING =============== 52729 LDB: =============== DONE WITH MIGRATION ================ 52729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52729.4 LDB: Largest compute 280 load 0.038405 is 12.8% of average load 0.300234 LDB: Average compute 0.011358 is 3.8% of average load 0.300234 LDB: TIME 52729.4 LOAD: AVG 0.300234 MAX 0.330642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52729.4 LOAD: AVG 0.300234 MAX 0.330642 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52729.4 LOAD: AVG 0.300234 MAX 0.318235 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52729.4 LDB: =============== DONE WITH MIGRATION ================ 52729.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47052000 522.972 -327.485 199.143 -327.485 -2.46661 228.049 199.143 228.049 265.028 GPRESSURE: 47052000 338.701 -211.829 422.112 -253.415 196.179 120.323 303.544 175.336 357.908 PRESSAVG: 47052000 -65.9489 13.5171 14.9685 13.5171 40.9579 -7.67229 14.9685 -7.67229 -21.1203 GPRESSAVG: 47052000 -66.5431 13.0401 15.5998 14.7666 41.1058 -7.32372 13.9199 -6.91536 -21.7445 TIMING: 47052000 CPU: 52729.7, 0.00904868/step Wall: 52729.7, 0.00904868/step, 7.40986 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47052000 1902.6101 10364.8708 6876.2398 89.8441 -67620.5238 -724.0796 0.0000 0.0000 22074.4472 -27036.5914 311.9452 -49111.0385 -26865.1982 311.9571 261.8444 297.5959 311243.6297 -15.3704 -15.7273 PRESSURE: 47052500 342.522 -278.005 -12.2609 -278.005 83.6561 338.236 -12.2609 338.236 -302.247 GPRESSURE: 47052500 265.975 -375.094 -42.8931 -374.307 280.363 279.515 117.316 480.081 -336.716 PRESSAVG: 47052500 -107.571 -8.95199 24.0391 -8.95199 61.7161 -16.3046 24.0391 -16.3046 15.4534 GPRESSAVG: 47052500 -107.203 -9.62295 23.7405 -8.78297 58.6458 -18.287 24.4966 -18.2627 15.9322 TIMING: 47052500 CPU: 52734.3, 0.0090336/step Wall: 52734.3, 0.0090336/step, 7.39626 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47052500 1919.1895 10432.9559 6880.3876 77.8704 -67822.1345 -626.7446 0.0000 0.0000 22028.2488 -27110.2269 311.2923 -49138.4757 -26935.6480 311.8681 41.3103 69.8739 309495.5227 -10.1340 -10.8752 PRESSURE: 47053000 542.136 -95.5964 106.518 -95.5964 228.431 175.221 106.518 175.221 466.761 GPRESSURE: 47053000 499.632 -166.061 221.552 -153.419 415.673 153.903 96.9229 78.6932 378.404 PRESSAVG: 47053000 39.2169 -0.600498 62.2167 -0.600498 -28.981 40.1213 62.2167 40.1213 6.95654 GPRESSAVG: 47053000 39.8447 0.729319 61.4649 -2.15107 -26.5505 41.0677 62.8442 40.4439 5.29243 TIMING: 47053000 CPU: 52738.8, 0.00898884/step Wall: 52738.8, 0.00898884/step, 7.35836 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47053000 1879.2713 10399.0943 6862.6083 76.2157 -67878.4986 -566.9487 0.0000 0.0000 22004.6255 -27223.6322 310.9585 -49228.2577 -27054.0475 310.7812 412.4425 431.2367 309772.9460 5.7308 6.1955 LDB: ============= START OF LOAD BALANCING ============== 52743.4 LDB: ============== END OF LOAD BALANCING =============== 52743.4 LDB: =============== DONE WITH MIGRATION ================ 52743.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52743.7 LDB: Largest compute 2512 load 0.038055 is 12.6% of average load 0.300875 LDB: Average compute 0.011382 is 3.8% of average load 0.300875 LDB: TIME 52743.8 LOAD: AVG 0.300875 MAX 0.325853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52743.8 LOAD: AVG 0.300875 MAX 0.325853 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52743.8 LOAD: AVG 0.300875 MAX 0.318516 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52743.8 LDB: =============== DONE WITH MIGRATION ================ 52743.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47053500 -126.91 0.813779 -25.3293 0.813779 -71.599 -106.005 -25.3293 -106.005 -342.444 GPRESSURE: 47053500 -217.466 8.41399 27.431 -121.531 34.018 -11.2287 -16.7214 -142.244 -223.617 PRESSAVG: 47053500 29.1632 -3.36719 76.1307 -3.36719 -12.2998 27.3857 76.1307 27.3857 -24.3484 GPRESSAVG: 47053500 29.7225 -3.69104 74.7982 -2.9155 -11.5027 28.2942 75.4104 25.4062 -23.4324 TIMING: 47053500 CPU: 52743.2, 0.0089918/step Wall: 52743.2, 0.0089918/step, 7.35954 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47053500 1874.2738 10291.6032 6901.6616 80.2330 -67788.0323 -699.1843 0.0000 0.0000 21938.4062 -27401.0389 310.0227 -49339.4451 -27228.2471 310.3940 -180.3174 -135.6885 310769.6999 -2.4950 -1.7375 PRESSURE: 47054000 -593.193 -198.016 200.899 -198.016 -89.1938 -22.0555 200.899 -22.0555 -222.243 GPRESSURE: 47054000 -484.731 -224.374 76.5699 -193.335 -203.238 37.845 240.344 -18.6559 -170.784 PRESSAVG: 47054000 16.7787 -25.0548 23.4023 -25.0548 -39.335 -30.2962 23.4023 -30.2962 -14.5063 GPRESSAVG: 47054000 18.3714 -25.2561 23.067 -27.6766 -40.233 -29.5941 23.6687 -29.9888 -14.1503 TIMING: 47054000 CPU: 52747.7, 0.00892342/step Wall: 52747.7, 0.00892342/step, 7.30234 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47054000 1864.9258 10280.6673 6807.2840 93.1587 -67523.1225 -868.8698 0.0000 0.0000 22052.4393 -27293.5171 311.6342 -49345.9564 -27109.8831 309.5199 -301.5432 -286.2508 312286.6229 -12.3542 -12.0039 PRESSURE: 47054500 -278.586 203.384 -217.565 203.384 579.391 -193.622 -217.565 -193.622 -517.987 GPRESSURE: 47054500 -243.259 225.749 -230.477 231.948 598.169 -133.626 -258.27 -254.558 -503.855 PRESSAVG: 47054500 -56.7362 -16.6637 -30.3519 -16.6637 15.4055 27.2151 -30.3519 27.2151 -15.6523 GPRESSAVG: 47054500 -57.69 -17.5315 -31.8162 -19.5622 16.9868 27.1359 -30.0043 27.3631 -13.9277 TIMING: 47054500 CPU: 52752.2, 0.00897893/step Wall: 52752.2, 0.00897893/step, 7.34651 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47054500 1836.9796 10417.4482 6851.7678 85.4738 -67892.7006 -573.9948 0.0000 0.0000 22164.1097 -27110.9163 313.2122 -49275.0259 -26939.9052 310.2939 -72.3939 -49.6484 309787.1543 -18.9943 -18.2103 LDB: ============= START OF LOAD BALANCING ============== 52757.7 LDB: ============== END OF LOAD BALANCING =============== 52757.7 LDB: =============== DONE WITH MIGRATION ================ 52757.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52758 LDB: Largest compute 280 load 0.039893 is 13.3% of average load 0.300752 LDB: Average compute 0.011390 is 3.8% of average load 0.300752 LDB: TIME 52758.1 LOAD: AVG 0.300752 MAX 0.320699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52758.1 LOAD: AVG 0.300752 MAX 0.320699 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52758.1 LOAD: AVG 0.300752 MAX 0.318727 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52758.1 LDB: =============== DONE WITH MIGRATION ================ 52758.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47055000 103.787 251.841 -517.986 251.841 51.4351 73.3364 -517.986 73.3364 -42.1476 GPRESSURE: 47055000 118.22 342.283 -501.241 263.11 37.6926 239.239 -325.584 11.8695 -7.32763 PRESSAVG: 47055000 41.8651 40.6871 -9.39603 40.6871 31.3238 55.0933 -9.39603 55.0933 38.8412 GPRESSAVG: 47055000 42.7827 39.7111 -8.55272 43.3094 30.2331 55.2254 -10.425 54.8735 37.8026 TIMING: 47055000 CPU: 52756.7, 0.00890967/step Wall: 52756.7, 0.00890967/step, 7.2886 hours remaining, 3762.992188 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: 47055000 1825.2922 10579.6533 6858.7704 90.6597 -67658.2852 -734.8889 0.0000 0.0000 21988.9178 -27049.8806 310.7365 -49038.7984 -26875.3859 311.1392 37.6913 49.5282 310184.3776 37.3433 36.9395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47055000 WRITING COORDINATES TO DCD FILE AT STEP 47055000 WRITING COORDINATES TO RESTART FILE AT STEP 47055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47055500 -19.4271 -82.7226 -174.129 -82.7226 -102.361 281.26 -174.129 281.26 595.402 GPRESSURE: 47055500 31.8682 -216.424 -243.038 -77.825 62.3631 252.83 -219.222 400.638 464.26 PRESSAVG: 47055500 -6.86541 26.1892 -18.2184 26.1892 -62.8295 -6.40541 -18.2184 -6.40541 -25.883 GPRESSAVG: 47055500 -6.99129 26.209 -18.1086 25.7919 -63.1089 -4.40657 -18.0294 -5.80042 -26.268 TIMING: 47055500 CPU: 52761.1, 0.00898735/step Wall: 52761.1, 0.00898735/step, 7.3509 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47055500 1892.7259 10347.1400 6805.5856 82.5893 -67506.4408 -776.6801 0.0000 0.0000 21841.7744 -27313.3057 308.6571 -49155.0801 -27139.3143 310.0600 157.8712 186.1638 311535.8283 -31.8593 -32.1227 PRESSURE: 47056000 -15.8466 -181.508 193.809 -181.508 -390.901 -25.0257 193.809 -25.0257 -1.34704 GPRESSURE: 47056000 -75.3861 -295.663 380.06 84.1346 -271.203 43.9003 226.183 112.968 -82.1801 PRESSAVG: 47056000 -62.6248 -24.4848 40.3122 -24.4848 16.9943 -53.1174 40.3122 -53.1174 2.57868 GPRESSAVG: 47056000 -63.5488 -23.0785 41.4022 -24.8495 17.8202 -51.9678 36.9072 -54.5648 2.61877 TIMING: 47056000 CPU: 52765.6, 0.00899355/step Wall: 52765.6, 0.00899355/step, 7.35473 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47056000 1887.7347 10211.5424 6844.3816 86.4227 -67774.9270 -665.3040 0.0000 0.0000 22022.7107 -27387.4389 311.2140 -49410.1496 -27211.9407 309.7064 -136.0315 -142.9232 311666.5000 -14.3506 -14.3700 PRESSURE: 47056500 -74.1474 -212.91 107.865 -212.91 491.701 -270.983 107.865 -270.983 250.59 GPRESSURE: 47056500 3.52145 -83.197 101.121 -155.863 595.248 -348.742 100.636 -207.28 108.257 PRESSAVG: 47056500 56.8632 -31.113 58.9992 -31.113 80.5115 -51.495 58.9992 -51.495 -6.98383 GPRESSAVG: 47056500 60.4972 -32.6677 58.3357 -30.2677 80.4265 -51.3339 61.4381 -50.6744 -8.4109 TIMING: 47056500 CPU: 52770.1, 0.00899746/step Wall: 52770.1, 0.00899746/step, 7.35667 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47056500 1835.9808 10347.6761 6883.5951 90.0326 -67805.8219 -670.9660 0.0000 0.0000 21805.4255 -27514.0778 308.1435 -49319.5033 -27342.3278 310.0976 222.7148 235.6755 310017.5863 43.4636 44.1709 LDB: ============= START OF LOAD BALANCING ============== 52772.1 LDB: ============== END OF LOAD BALANCING =============== 52772.1 LDB: =============== DONE WITH MIGRATION ================ 52772.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52772.5 LDB: Largest compute 280 load 0.039680 is 13.2% of average load 0.301122 LDB: Average compute 0.011396 is 3.8% of average load 0.301122 LDB: TIME 52772.5 LOAD: AVG 0.301122 MAX 0.326665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52772.5 LOAD: AVG 0.301122 MAX 0.326665 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52772.5 LOAD: AVG 0.301122 MAX 0.317407 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52772.5 LDB: =============== DONE WITH MIGRATION ================ 52772.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47057000 -992.166 -117.003 -21.9797 -117.003 -209.871 384.817 -21.9797 384.817 -447.493 GPRESSURE: 47057000 -837.154 15.5578 64.4747 -234.029 -224.83 435.704 36.0395 390.298 -450.149 PRESSAVG: 47057000 -0.751109 4.83128 16.008 4.83128 31.0428 19.0382 16.008 19.0382 24.5816 GPRESSAVG: 47057000 -0.620313 6.62705 16.0318 5.81125 32.1599 19.8196 18.0546 17.5237 24.6857 TIMING: 47057000 CPU: 52774.6, 0.00891133/step Wall: 52774.6, 0.00891133/step, 7.28502 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47057000 1885.9857 10491.7445 6844.7957 95.0649 -67492.1413 -949.2578 0.0000 0.0000 21735.0748 -27388.7335 307.1493 -49123.8083 -27221.2832 310.1941 -549.8436 -504.0446 311182.8677 18.2911 18.7418 PRESSURE: 47057500 477.17 -56.9005 -194.761 -56.9005 548.716 210.589 -194.761 210.589 542.941 GPRESSURE: 47057500 386.496 -264.464 -32.3122 -129.17 573.857 23.3196 -381.869 298.111 621 PRESSAVG: 47057500 -42.0693 19.3312 -48.2194 19.3312 7.87567 11.1017 -48.2194 11.1017 -9.29984 GPRESSAVG: 47057500 -42.8667 20.8648 -47.855 19.1681 8.73439 9.67474 -49.4596 11.3468 -9.98421 TIMING: 47057500 CPU: 52779, 0.0088891/step Wall: 52779, 0.0088891/step, 7.2656 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47057500 1897.7980 10426.6394 6843.7374 80.5511 -68297.6681 -392.6776 0.0000 0.0000 21835.4809 -27606.1389 308.5682 -49441.6198 -27434.6967 308.9889 522.9425 527.1179 310082.7507 -14.4978 -14.7055 PRESSURE: 47058000 -275.096 221.271 409.218 221.271 -182.757 4.94387 409.218 4.94387 -91.9906 GPRESSURE: 47058000 -334.802 204.449 224.4 64.9484 26.9007 -27.8119 44.6852 93.6965 -161.479 PRESSAVG: 47058000 3.01024 31.0237 -38.7313 31.0237 73.1082 -103.728 -38.7313 -103.728 -8.82532 GPRESSAVG: 47058000 4.16231 31.2596 -38.8365 31.561 73.5878 -101.934 -39.7118 -104.242 -8.31393 TIMING: 47058000 CPU: 52783.5, 0.00891871/step Wall: 52783.5, 0.0089187/step, 7.28856 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47058000 1829.8313 10340.6026 6870.3707 81.5099 -68250.7286 -489.1888 0.0000 0.0000 22066.7476 -27550.8553 311.8364 -49617.6029 -27379.3508 309.1574 -183.2812 -156.4600 311562.2540 22.4310 23.1454 LDB: ============= START OF LOAD BALANCING ============== 52786.3 LDB: ============== END OF LOAD BALANCING =============== 52786.3 LDB: =============== DONE WITH MIGRATION ================ 52786.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52786.7 LDB: Largest compute 72 load 0.036099 is 12.0% of average load 0.301800 LDB: Average compute 0.011348 is 3.8% of average load 0.301800 LDB: TIME 52786.7 LOAD: AVG 0.3018 MAX 0.331057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52786.7 LOAD: AVG 0.3018 MAX 0.331057 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52786.7 LOAD: AVG 0.3018 MAX 0.319566 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52786.7 LDB: =============== DONE WITH MIGRATION ================ 52786.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47058500 -312.017 84.9968 346.805 84.9968 155.239 -174.202 346.805 -174.202 168.824 GPRESSURE: 47058500 -283.281 70.2975 268.869 34.6359 159.277 -176.863 280.985 -204.066 147.136 PRESSAVG: 47058500 -62.3557 46.4336 -26.2939 46.4336 59.1897 -58.2488 -26.2939 -58.2488 -13.1797 GPRESSAVG: 47058500 -60.6056 48.1036 -24.5976 45.7702 58.8109 -59.1372 -23.9041 -57.5509 -12.56 TIMING: 47058500 CPU: 52788, 0.00892741/step Wall: 52788, 0.00892741/step, 7.29444 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47058500 1855.9417 10374.3016 6879.2439 93.6741 -67855.7832 -561.4271 0.0000 0.0000 21894.5084 -27319.5406 309.4024 -49214.0490 -27142.7145 309.2848 4.0151 7.7107 311872.4380 -5.4486 -4.7849 PRESSURE: 47059000 -1239.87 -150.137 -132.586 -150.137 -191.77 77.876 -132.586 77.876 -735.104 GPRESSURE: 47059000 -1091.62 -223.329 -27.9548 48.0894 -214.041 16.2813 -294.32 115.024 -787.185 PRESSAVG: 47059000 -31.8837 68.4196 53.6919 68.4196 2.92144 -52.0079 53.6919 -52.0079 18.2866 GPRESSAVG: 47059000 -33.0045 68.7216 54.4667 70.3273 2.08208 -53.7856 52.9896 -51.0304 18.8966 TIMING: 47059000 CPU: 52792.4, 0.00894468/step Wall: 52792.4, 0.00894468/step, 7.30731 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47059000 1889.5548 10340.9623 6831.8912 79.3495 -67578.1868 -843.9581 0.0000 0.0000 21842.0863 -27438.3008 308.6616 -49280.3871 -27253.9517 309.7284 -722.2466 -697.6147 311532.4844 -3.5585 -4.0086 PRESSURE: 47059500 381.573 -18.8988 419.025 -18.8988 477.698 -31.1746 419.025 -31.1746 340.264 GPRESSURE: 47059500 402.514 -116.633 459.273 -235.796 492.16 9.22806 344.088 -6.62097 397.5 PRESSAVG: 47059500 -21.6752 -17.6112 31.5199 -17.6112 33.2349 -34.3274 31.5199 -34.3274 -4.25473 GPRESSAVG: 47059500 -22.0851 -18.5604 32.9674 -18.3065 33.3765 -33.3769 33.5172 -33.937 -2.59585 TIMING: 47059500 CPU: 52796.9, 0.0089094/step Wall: 52796.9, 0.0089094/step, 7.27725 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47059500 1879.7284 10405.0924 6868.6269 79.2537 -67787.7759 -410.9527 0.0000 0.0000 21964.2647 -27001.7626 310.3881 -48966.0273 -26834.2261 309.8822 399.8453 430.7246 311370.1219 2.4350 2.8985 LDB: ============= START OF LOAD BALANCING ============== 52800.6 LDB: ============== END OF LOAD BALANCING =============== 52800.6 LDB: =============== DONE WITH MIGRATION ================ 52800.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52801 LDB: Largest compute 101 load 0.036574 is 12.2% of average load 0.300338 LDB: Average compute 0.011345 is 3.8% of average load 0.300338 LDB: TIME 52801 LOAD: AVG 0.300338 MAX 0.323765 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52801 LOAD: AVG 0.300338 MAX 0.323765 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52801 LOAD: AVG 0.300338 MAX 0.317883 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52801 LDB: =============== DONE WITH MIGRATION ================ 52801 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47060000 WRITING COORDINATES TO RESTART FILE AT STEP 47060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47060000 21.3812 154.489 8.59343 154.489 624.839 101.272 8.59343 101.272 295.662 GPRESSURE: 47060000 182.378 123.362 59.6823 50.578 604.252 45.6876 34.3151 114.356 270.664 PRESSAVG: 47060000 -28.3181 51.1733 5.81891 51.1733 78.8787 -57.2777 5.81891 -57.2777 13.5188 GPRESSAVG: 47060000 -27.9125 51.7106 6.16711 50.7085 80.5218 -55.309 3.77965 -58.2707 13.5622 TIMING: 47060000 CPU: 52801.4, 0.0090122/step Wall: 52801.4, 0.0090122/step, 7.35996 hours remaining, 3762.992188 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: 47060000 1843.8777 10330.7693 6848.1609 97.2614 -67978.9025 -418.7021 0.0000 0.0000 21993.0878 -27284.4476 310.7954 -49277.5355 -27113.4270 310.2750 313.9605 352.4314 311486.1758 21.3598 22.0572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47060000 PRESSURE: 47060500 -23.9087 37.2405 -314.859 37.2405 554.743 -142.822 -314.859 -142.822 -394.83 GPRESSURE: 47060500 7.82563 145.627 -270.401 31.2744 626.982 -211.008 -344.095 -111.413 -489.43 PRESSAVG: 47060500 -34.4328 12.5939 17.4683 12.5939 -28.6796 -50.7737 17.4683 -50.7737 -15.5612 GPRESSAVG: 47060500 -34.0546 11.0251 17.2971 14.2414 -28.3649 -48.9778 18.2094 -50.4066 -16.1415 TIMING: 47060500 CPU: 52805.8, 0.00888757/step Wall: 52805.8, 0.00888757/step, 7.25695 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47060500 1849.0495 10465.8724 6898.5865 73.8131 -67906.5033 -534.1647 0.0000 0.0000 21843.5298 -27309.8167 308.6819 -49153.3465 -27141.3697 308.5632 45.3348 48.4594 312176.8456 -26.2245 -26.1870 PRESSURE: 47061000 -96.8426 64.3881 -26.1896 64.3881 -173.059 -57.5885 -26.1896 -57.5885 -459.69 GPRESSURE: 47061000 -47.0507 -10.4952 -52.5099 276.685 -220.28 -56.244 91.3944 17.1975 -404.465 PRESSAVG: 47061000 39.3631 -35.8721 5.45421 -35.8721 1.33491 -27.8271 5.45421 -27.8271 -22.1258 GPRESSAVG: 47061000 40.9497 -38.5774 4.84791 -33.2437 2.41832 -28.7626 6.34617 -27.0325 -23.832 TIMING: 47061000 CPU: 52810.3, 0.00889729/step Wall: 52810.3, 0.00889729/step, 7.26365 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47061000 1864.5144 10299.3356 6914.8791 80.6233 -67753.1148 -694.3484 0.0000 0.0000 21857.2271 -27430.8838 308.8755 -49288.1109 -27252.1713 309.6732 -243.1970 -223.9320 311554.6221 6.1908 6.5120 LDB: ============= START OF LOAD BALANCING ============== 52814.9 LDB: ============== END OF LOAD BALANCING =============== 52814.9 LDB: =============== DONE WITH MIGRATION ================ 52814.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52815.3 LDB: Largest compute 280 load 0.036351 is 12.1% of average load 0.300821 LDB: Average compute 0.011341 is 3.8% of average load 0.300821 LDB: TIME 52815.3 LOAD: AVG 0.300821 MAX 0.3321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52815.3 LOAD: AVG 0.300821 MAX 0.3321 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52815.3 LOAD: AVG 0.300821 MAX 0.318444 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52815.3 LDB: =============== DONE WITH MIGRATION ================ 52815.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47061500 -297.226 54.2293 63.7678 54.2293 -434.835 137.05 63.7678 137.05 -595.4 GPRESSURE: 47061500 -173.788 90.9308 31.0188 48.0616 -569.01 119.715 -77.2996 -97.0028 -570.71 PRESSAVG: 47061500 -90.5271 12.7163 -6.9448 12.7163 56.221 -6.93144 -6.9448 -6.93144 29.0586 GPRESSAVG: 47061500 -90.922 12.7446 -5.38793 12.7992 56.0185 -4.05103 -7.86991 -8.19494 27.8264 TIMING: 47061500 CPU: 52814.8, 0.00900602/step Wall: 52814.8, 0.00900602/step, 7.35116 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47061500 1859.6763 10389.2754 6858.4520 84.9657 -67551.7319 -773.6285 0.0000 0.0000 21887.3316 -27245.6594 309.3009 -49132.9910 -27068.9950 309.1436 -442.4867 -437.8360 312939.4979 -1.7492 -2.3590 PRESSURE: 47062000 -139.916 -32.9272 525.68 -32.9272 -153.937 41.2601 525.68 41.2601 344.19 GPRESSURE: 47062000 -297.786 -50.6728 483.189 31.1137 54.698 121.074 361.698 111.219 349.66 PRESSAVG: 47062000 -3.4427 1.80932 1.71103 1.80932 36.2865 2.51448 1.71103 2.51448 -4.9194 GPRESSAVG: 47062000 -4.47149 0.599872 2.4812 3.48109 37.7289 2.96173 2.84796 3.12504 -3.84439 TIMING: 47062000 CPU: 52819.3, 0.00899847/step Wall: 52819.3, 0.00899847/step, 7.34375 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47062000 1842.3381 10251.4605 6899.3501 86.1642 -67646.0158 -606.9965 0.0000 0.0000 21760.7557 -27412.9436 307.5122 -49173.6993 -27248.3892 308.7824 16.7790 35.5240 312300.1654 9.3081 9.8043 PRESSURE: 47062500 417.265 -94.7942 298.536 -94.7942 -334.441 -229.413 298.536 -229.413 575.985 GPRESSURE: 47062500 502.71 -30.5025 295.304 -158.755 -352.126 -191.404 370.201 -297.93 581.197 PRESSAVG: 47062500 -3.78525 -22.7869 21.5629 -22.7869 22.4955 4.88093 21.5629 4.88093 0.148443 GPRESSAVG: 47062500 -2.80501 -22.3962 22.0435 -25.1703 20.7758 5.17443 21.2011 4.0982 0.882932 TIMING: 47062500 CPU: 52823.8, 0.00902773/step Wall: 52823.8, 0.00902773/step, 7.36638 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47062500 1840.6099 10243.3866 6933.8705 90.0601 -67772.9231 -491.3165 0.0000 0.0000 21935.3541 -27220.9584 309.9796 -49156.3125 -27053.3625 309.9961 219.6028 243.9268 312301.4417 6.2862 6.2846 LDB: ============= START OF LOAD BALANCING ============== 52829.4 LDB: ============== END OF LOAD BALANCING =============== 52829.4 LDB: =============== DONE WITH MIGRATION ================ 52829.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52829.7 LDB: Largest compute 2615 load 0.038071 is 12.7% of average load 0.300329 LDB: Average compute 0.011322 is 3.8% of average load 0.300329 LDB: TIME 52829.7 LOAD: AVG 0.300329 MAX 0.333086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52829.7 LOAD: AVG 0.300329 MAX 0.333086 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52829.7 LOAD: AVG 0.300329 MAX 0.31766 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52829.7 LDB: =============== DONE WITH MIGRATION ================ 52829.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47063000 133.812 -7.47917 -221.564 -7.47917 253.372 169.032 -221.564 169.032 99.6882 GPRESSURE: 47063000 242.088 -110.957 -258.718 -20.8617 139.663 251.262 -502.325 -70.763 123.39 PRESSAVG: 47063000 45.4207 -24.663 -24.6413 -24.663 -27.3132 -31.8759 -24.6413 -31.8759 -15.4729 GPRESSAVG: 47063000 46.8911 -27.2304 -23.8358 -24.2276 -28.6132 -31.6247 -25.5316 -29.9772 -15.1805 TIMING: 47063000 CPU: 52828.3, 0.00907498/step Wall: 52828.3, 0.00907498/step, 7.40367 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47063000 1841.0980 10464.1496 6844.4123 82.8144 -67823.3512 -563.8757 0.0000 0.0000 21881.1611 -27273.5915 309.2137 -49154.7526 -27102.6330 309.6619 162.2904 168.3806 311485.3710 0.8782 1.0324 PRESSURE: 47063500 -186.41 -142.667 90.1896 -142.667 145.655 206.441 90.1896 206.441 -302.622 GPRESSURE: 47063500 -163.164 -283.594 243.696 -270.411 71.5719 174.165 113.886 -103.346 -251.944 PRESSAVG: 47063500 82.0525 36.6689 -23.9377 36.6689 -60.5092 -43.6779 -23.9377 -43.6779 -4.56741 GPRESSAVG: 47063500 81.8597 36.835 -24.7389 34.7975 -59.6234 -44.9374 -22.6925 -42.4622 -3.6456 TIMING: 47063500 CPU: 52832.8, 0.00889742/step Wall: 52832.8, 0.00889741/step, 7.25757 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47063500 1882.2815 10341.5571 6847.8061 94.7269 -67782.8562 -565.9544 0.0000 0.0000 22029.4156 -27153.0234 311.3088 -49182.4390 -26981.7283 309.5767 -114.4593 -114.5121 312079.5074 5.6586 6.1969 PRESSURE: 47064000 -147.286 236.551 308.432 236.551 225.737 22.0377 308.432 22.0377 -273.596 GPRESSURE: 47064000 82.9234 122.947 164.582 501.769 9.82958 -74.0599 386.403 82.0571 -169.068 PRESSAVG: 47064000 112.968 41.0168 -15.3699 41.0168 -33.8743 31.0584 -15.3699 31.0584 19.481 GPRESSAVG: 47064000 112.333 39.9359 -16.0057 40.6482 -33.5362 32.5611 -14.2306 29.196 17.7184 TIMING: 47064000 CPU: 52837.2, 0.00888987/step Wall: 52837.2, 0.00888987/step, 7.25018 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47064000 1878.3090 10327.2284 6844.7852 87.8948 -67710.5977 -584.6992 0.0000 0.0000 21882.1074 -27274.9720 309.2271 -49157.0794 -27110.8644 311.0588 -65.0482 -25.4383 311782.7532 32.8584 32.1718 PRESSURE: 47064500 262.28 -337.661 304.003 -337.661 527.918 102.817 304.003 102.817 -486.778 GPRESSURE: 47064500 244.769 -415.021 139.541 -286.994 365.057 199.165 384.409 145.94 -367.084 PRESSAVG: 47064500 33.9814 23.9488 103.825 23.9488 -32.9308 -76.7525 103.825 -76.7525 11.4337 GPRESSAVG: 47064500 33.2661 25.2055 104.428 22.0389 -33.6467 -77.3702 104.828 -74.8092 12.4003 TIMING: 47064500 CPU: 52841.7, 0.00887861/step Wall: 52841.7, 0.00887861/step, 7.23977 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47064500 1806.0351 10419.3668 6869.3685 86.8297 -67609.0076 -637.4846 0.0000 0.0000 21842.2257 -27222.6664 308.6635 -49064.8921 -27045.3453 310.6690 101.1401 80.9140 311109.1765 4.1614 4.0066 LDB: ============= START OF LOAD BALANCING ============== 52843.6 LDB: ============== END OF LOAD BALANCING =============== 52843.6 LDB: =============== DONE WITH MIGRATION ================ 52843.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52844 LDB: Largest compute 2557 load 0.036448 is 12.2% of average load 0.299800 LDB: Average compute 0.011338 is 3.8% of average load 0.299800 LDB: TIME 52844 LOAD: AVG 0.2998 MAX 0.326017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52844 LOAD: AVG 0.2998 MAX 0.326017 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52844 LOAD: AVG 0.2998 MAX 0.317331 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52844 LDB: =============== DONE WITH MIGRATION ================ 52844 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47065000 WRITING COORDINATES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47065000 1154.44 21.8346 228.502 21.8346 -217.309 -348.146 228.502 -348.146 39.5502 GPRESSURE: 47065000 969.07 9.85739 604.351 -158.93 -88.9943 -341.762 198.556 -346.082 99.1385 PRESSAVG: 47065000 8.56455 -46.9587 50.0598 -46.9587 49.2843 -31.1518 50.0598 -31.1518 10.0289 GPRESSAVG: 47065000 7.91267 -46.1907 50.4764 -49.6052 49.8584 -29.7153 50.0129 -30.2694 9.40119 TIMING: 47065000 CPU: 52846.2, 0.00900923/step Wall: 52846.2, 0.00900923/step, 7.34503 hours remaining, 3762.992188 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: 47065000 1815.1877 10435.5572 6926.4228 91.7385 -67901.3962 -571.9818 0.0000 0.0000 22012.4052 -27192.0666 311.0684 -49204.4718 -27026.0594 309.9289 325.5588 326.4047 310734.3382 22.6259 22.3908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47065000 PRESSURE: 47065500 892.719 126.177 -173.137 126.177 31.4028 265.668 -173.137 265.668 -356.611 GPRESSURE: 47065500 729.433 81.4664 -259.445 -31.3046 132.076 294.549 -107.615 -104.268 -249.029 PRESSAVG: 47065500 32.3447 -41.8738 -13.8993 -41.8738 -26.0548 -35.9017 -13.8993 -35.9017 -18.0983 GPRESSAVG: 47065500 31.6226 -42.2735 -13.8559 -43.4573 -25.0175 -35.3642 -15.6412 -37.4426 -18.5453 TIMING: 47065500 CPU: 52850.7, 0.00894233/step Wall: 52850.7, 0.00894233/step, 7.28924 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47065500 1812.4077 10430.5421 6881.9422 90.0847 -67848.3450 -482.1721 0.0000 0.0000 21959.7199 -27155.8205 310.3239 -49115.5404 -26978.6933 310.0223 189.1701 204.1602 310616.3357 -3.9361 -3.9801 PRESSURE: 47066000 202.601 5.17281 -77.1485 5.17281 143.894 -338.916 -77.1485 -338.916 212.246 GPRESSURE: 47066000 299.727 17.3909 -146 -119.421 128.711 -228.318 14.4793 -326.735 195.66 PRESSAVG: 47066000 10.6691 58.0793 -24.7525 58.0793 11.6028 -7.26891 -24.7525 -7.26891 29.0932 GPRESSAVG: 47066000 12.1154 60.0157 -24.3265 58.5353 11.662 -6.17537 -21.8846 -6.86521 28.8215 TIMING: 47066000 CPU: 52855.1, 0.00892662/step Wall: 52855.1, 0.00892662/step, 7.2752 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47066000 1828.5255 10387.1738 6907.4358 90.8106 -67600.0719 -698.1541 0.0000 0.0000 21850.3461 -27233.9343 308.7783 -49084.2804 -27052.2673 310.9474 186.2471 208.0327 310736.6364 17.1217 17.5330 LDB: ============= START OF LOAD BALANCING ============== 52858 LDB: ============== END OF LOAD BALANCING =============== 52858 LDB: =============== DONE WITH MIGRATION ================ 52858 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52858.3 LDB: Largest compute 84 load 0.035754 is 11.9% of average load 0.301060 LDB: Average compute 0.011352 is 3.8% of average load 0.301060 LDB: TIME 52858.3 LOAD: AVG 0.30106 MAX 0.323476 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52858.3 LOAD: AVG 0.30106 MAX 0.323476 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52858.3 LOAD: AVG 0.30106 MAX 0.319104 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52858.3 LDB: =============== DONE WITH MIGRATION ================ 52858.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47066500 334.576 -131.622 21.2336 -131.622 -77.9803 -198.37 21.2336 -198.37 117.216 GPRESSURE: 47066500 384.428 -130.927 145.596 -332.999 -117.011 -365.146 154.963 40.8254 105.131 PRESSAVG: 47066500 2.60745 -1.15202 10.6083 -1.15202 16.4166 11.397 10.6083 11.397 9.39963 GPRESSAVG: 47066500 4.04389 -0.73571 9.33044 -0.330955 15.987 11.857 9.8157 12.5392 9.55022 TIMING: 47066500 CPU: 52859.6, 0.00899543/step Wall: 52859.6, 0.00899543/step, 7.33003 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47066500 1909.7109 10369.2540 6858.3923 82.9841 -67901.1575 -487.7673 0.0000 0.0000 22025.9000 -27142.6836 311.2591 -49168.5835 -26971.1267 309.4626 124.6039 124.1827 310936.4137 9.4746 9.8604 PRESSURE: 47067000 -744.208 -259.757 371.551 -259.757 74.8761 82.4166 371.551 82.4166 303.35 GPRESSURE: 47067000 -459.953 -216.384 242.959 -258.012 -47.3573 28.6696 296.248 186.767 239.194 PRESSAVG: 47067000 20.0858 18.0576 14.1726 18.0576 31.7177 7.12307 14.1726 7.12307 22.0288 GPRESSAVG: 47067000 20.9011 19.3141 14.9609 16.8235 31.0658 5.47619 11.7282 8.29997 20.3117 TIMING: 47067000 CPU: 52864.1, 0.00889483/step Wall: 52864.1, 0.00889483/step, 7.24681 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47067000 1868.4229 10340.5659 6879.9206 82.4408 -67780.8410 -590.4475 0.0000 0.0000 21908.8991 -27291.0392 309.6057 -49199.9382 -27109.0110 310.5522 -121.9939 -89.3720 311777.0055 24.6108 24.0928 PRESSURE: 47067500 768.051 -114.043 19.1878 -114.043 1.08769 31.0309 19.1878 31.0309 -89.1118 GPRESSURE: 47067500 607.117 27.9393 1.31673 -45.9037 -81.6233 72.0097 -81.7232 -168.296 176.913 PRESSAVG: 47067500 13.6077 -6.11527 33.0501 -6.11527 -33.8127 53.6075 33.0501 53.6075 11.2217 GPRESSAVG: 47067500 14.6361 -7.48286 34.9488 -1.88731 -33.838 53.6538 30.6395 50.1494 11.1795 TIMING: 47067500 CPU: 52868.5, 0.00884918/step Wall: 52868.5, 0.00884917/step, 7.20839 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47067500 1844.6775 10314.2680 6923.2627 82.5469 -67883.1938 -582.5129 0.0000 0.0000 21888.1332 -27412.8184 309.3123 -49300.9516 -27233.4512 310.0442 226.6757 234.1357 310495.5249 -2.9944 -2.6741 LDB: ============= START OF LOAD BALANCING ============== 52872.2 LDB: ============== END OF LOAD BALANCING =============== 52872.2 LDB: =============== DONE WITH MIGRATION ================ 52872.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52872.6 LDB: Largest compute 2483 load 0.037216 is 12.3% of average load 0.301347 LDB: Average compute 0.011364 is 3.8% of average load 0.301347 LDB: TIME 52872.6 LOAD: AVG 0.301347 MAX 0.325919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52872.6 LOAD: AVG 0.301347 MAX 0.325919 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52872.6 LOAD: AVG 0.301347 MAX 0.319395 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52872.6 LDB: =============== DONE WITH MIGRATION ================ 52872.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47068000 -98.277 111.284 41.1814 111.284 -160.111 -704.535 41.1814 -704.535 -328.994 GPRESSURE: 47068000 -72.0905 90.5757 -175.007 -32.0581 -116.399 -704.244 29.7465 -570.441 -301.207 PRESSAVG: 47068000 71.9061 16.3843 -61.7778 16.3843 -18.4572 46.1268 -61.7778 46.1268 -10.629 GPRESSAVG: 47068000 70.4269 15.7201 -61.6491 15.862 -20.4262 46.1101 -59.8267 46.6247 -9.99627 TIMING: 47068000 CPU: 52873, 0.00896304/step Wall: 52873, 0.00896304/step, 7.2999 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47068000 1880.4862 10336.2669 6855.1002 87.0541 -67735.2453 -872.1659 0.0000 0.0000 22161.9223 -27286.5815 313.1813 -49448.5038 -27122.8592 310.3165 -195.7939 -163.2322 310690.3282 14.2733 13.3348 PRESSURE: 47068500 -342.514 -254.535 -388.222 -254.535 302.156 40.4807 -388.222 40.4807 -710.099 GPRESSURE: 47068500 -175.018 -330.689 -267.87 -258.529 151.82 -167.753 -521.018 57.4499 -649.092 PRESSAVG: 47068500 15.0184 52.7959 22.7553 52.7959 -36.0056 14.5781 22.7553 14.5781 22.4504 GPRESSAVG: 47068500 16.1533 52.5529 23.1768 53.0198 -36.1781 13.0712 22.5279 15.561 20.0099 TIMING: 47068500 CPU: 52877.4, 0.00891118/step Wall: 52877.4, 0.00891118/step, 7.25642 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47068500 1877.4949 10293.4259 6857.0229 92.0959 -67593.0126 -744.4163 0.0000 0.0000 22010.5759 -27206.8134 311.0426 -49217.3893 -27024.8549 310.9966 -250.1523 -224.0971 311211.4064 0.4877 -0.0050 PRESSURE: 47069000 219.281 72.59 139.571 72.59 -232.974 71.7083 139.571 71.7083 -578.07 GPRESSURE: 47069000 193.331 -10.4356 213.559 76.8244 -174.422 39.7021 211.298 -91.6764 -560.752 PRESSAVG: 47069000 20.5794 47.812 -24.677 47.812 -2.93087 4.25186 -24.677 4.25186 -21.7253 GPRESSAVG: 47069000 19.3638 48.1943 -25.8959 45.77 0.868479 5.61438 -24.7721 4.19241 -21.8729 TIMING: 47069000 CPU: 52881.9, 0.00898025/step Wall: 52881.9, 0.00898025/step, 7.31142 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47069000 1783.7389 10287.4691 6834.0868 87.6132 -67572.4690 -713.6984 0.0000 0.0000 21748.0657 -27545.1937 307.3329 -49293.2594 -27373.6578 309.5787 -197.2540 -180.6145 311768.6337 -1.3589 -0.5469 LDB: ============= START OF LOAD BALANCING ============== 52886.5 LDB: ============== END OF LOAD BALANCING =============== 52886.5 LDB: =============== DONE WITH MIGRATION ================ 52886.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52886.9 LDB: Largest compute 109 load 0.039141 is 13.0% of average load 0.299960 LDB: Average compute 0.011356 is 3.8% of average load 0.299960 LDB: TIME 52886.9 LOAD: AVG 0.29996 MAX 0.329203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52886.9 LOAD: AVG 0.29996 MAX 0.329203 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52886.9 LOAD: AVG 0.29996 MAX 0.316663 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52886.9 LDB: =============== DONE WITH MIGRATION ================ 52886.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47069500 335.089 223.822 -505.132 223.822 271.109 345.705 -505.132 345.705 -370.169 GPRESSURE: 47069500 277.053 181.693 -451.377 154.33 198.482 250.933 -465.716 414.614 -186.357 PRESSAVG: 47069500 -29.2103 10.8862 1.66009 10.8862 19.1559 7.50575 1.66009 7.50575 2.06592 GPRESSAVG: 47069500 -29.4 12.0766 3.47322 11.8041 17.3424 7.38847 0.141366 6.60834 1.862 TIMING: 47069500 CPU: 52886.4, 0.00890065/step Wall: 52886.4, 0.00890065/step, 7.24538 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47069500 1914.9415 10242.8772 6863.9932 89.0121 -67947.3054 -575.7666 0.0000 0.0000 21938.3638 -27473.8841 310.0221 -49412.2479 -27302.6034 308.8222 78.6764 96.3928 310464.2662 -2.6628 -3.3985 WRITING COORDINATES TO DCD FILE AT STEP 47070000 WRITING COORDINATES TO RESTART FILE AT STEP 47070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47070000 -251.562 -317.426 360.312 -317.426 -437.413 -157.962 360.312 -157.962 -26.2664 GPRESSURE: 47070000 -225.203 -144.415 525.277 -444.319 -442.061 -130.295 366.076 -220.655 42.4367 PRESSAVG: 47070000 35.1408 -33.0451 44.388 -33.0451 15.8918 13.8024 44.388 13.8024 33.7558 GPRESSAVG: 47070000 36.7677 -33.1129 41.6328 -32.3708 18.611 13.6912 44.8887 15.048 33.2647 TIMING: 47070000 CPU: 52890.9, 0.00903104/step Wall: 52890.9, 0.00903104/step, 7.35026 hours remaining, 3762.992188 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: 47070000 1842.3987 10345.4939 6794.8851 81.6677 -67748.6924 -656.8696 0.0000 0.0000 21747.0929 -27594.0237 307.3192 -49341.1167 -27420.3765 308.5952 -238.4139 -208.2756 313087.7994 28.2628 29.5478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47070000 PRESSURE: 47070500 -326.875 30.3441 515.597 30.3441 -73.5762 -182.65 515.597 -182.65 -17.7229 GPRESSURE: 47070500 -123.426 -134.432 645.629 -10.5364 -199.779 -274.524 331.013 -146.144 -89.1552 PRESSAVG: 47070500 -17.6191 -36.5887 -4.10897 -36.5887 48.7113 1.05778 -4.10897 1.05778 -9.12691 GPRESSAVG: 47070500 -17.2978 -38.4455 -3.955 -37.1333 49.979 2.46292 -3.1724 0.0395638 -9.72878 TIMING: 47070500 CPU: 52895.4, 0.00898004/step Wall: 52895.4, 0.00898004/step, 7.30751 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47070500 1841.0319 10473.8923 6809.3302 78.5678 -67702.5019 -762.6792 0.0000 0.0000 21756.0262 -27506.3326 307.4454 -49262.3588 -27337.2973 307.9732 -139.3914 -137.4532 311721.2264 7.3217 7.6508 LDB: ============= START OF LOAD BALANCING ============== 52900.9 LDB: ============== END OF LOAD BALANCING =============== 52900.9 LDB: =============== DONE WITH MIGRATION ================ 52900.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52901.2 LDB: Largest compute 2530 load 0.037307 is 12.4% of average load 0.300528 LDB: Average compute 0.011353 is 3.8% of average load 0.300528 LDB: TIME 52901.2 LOAD: AVG 0.300528 MAX 0.331768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52901.2 LOAD: AVG 0.300528 MAX 0.331768 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52901.2 LOAD: AVG 0.300528 MAX 0.318512 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52901.2 LDB: =============== DONE WITH MIGRATION ================ 52901.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47071000 -98.3308 -283.197 -6.30938 -283.197 248.229 -28.2041 -6.30938 -28.2041 -92.4672 GPRESSURE: 47071000 -105.226 -133.703 257.379 -112.643 262.229 88.1692 2.76434 141.803 -46.5796 PRESSAVG: 47071000 43.2472 3.09505 9.63105 3.09505 -26.2612 14.603 9.63105 14.603 -0.505018 GPRESSAVG: 47071000 43.4087 2.79658 9.83537 2.70493 -25.8992 15.94 9.76404 15.8256 -0.0146615 TIMING: 47071000 CPU: 52899.8, 0.0089344/step Wall: 52899.8, 0.0089344/step, 7.26913 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47071000 1868.0855 10363.3382 6825.9667 84.5893 -67808.2527 -585.7937 0.0000 0.0000 21997.2028 -27254.8641 310.8536 -49252.0669 -27085.9293 309.7033 19.1437 36.8080 310512.3769 5.4937 5.8316 PRESSURE: 47071500 -498.45 58.132 95.1774 58.132 -241.608 293.653 95.1774 293.653 -319.332 GPRESSURE: 47071500 -479.426 219.459 -13.4585 226.442 -212.85 378.665 -74.4765 173.864 -374.685 PRESSAVG: 47071500 -31.3766 4.30759 -41.3203 4.30759 -4.63983 25.895 -41.3203 25.895 -6.63693 GPRESSAVG: 47071500 -32.6568 3.13382 -41.0815 6.76876 -4.11888 24.1989 -41.4169 24.0392 -7.76729 TIMING: 47071500 CPU: 52904.3, 0.00890124/step Wall: 52904.3, 0.00890124/step, 7.24091 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47071500 1817.1696 10475.3854 6888.9862 97.8678 -67886.8880 -704.3463 0.0000 0.0000 21900.3805 -27411.4448 309.4853 -49311.8253 -27250.4106 309.7873 -353.1298 -355.6538 312379.5431 -14.2178 -14.8477 PRESSURE: 47072000 7.14196 211.083 -296.792 211.083 -194.045 414.791 -296.792 414.791 -432.138 GPRESSURE: 47072000 62.2977 -7.61567 -361.02 256.366 -102.27 319.468 -65.733 461.473 -433.296 PRESSAVG: 47072000 -40.4277 36.904 -22.2427 36.904 61.2652 -6.39355 -22.2427 -6.39355 -3.34635 GPRESSAVG: 47072000 -38.3156 37.7004 -22.7179 36.8709 58.5558 -6.2149 -21.2953 -6.16951 -2.61766 TIMING: 47072000 CPU: 52908.8, 0.00892881/step Wall: 52908.8, 0.00892881/step, 7.2621 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47072000 1890.7057 10320.8475 6860.7907 86.8883 -67705.0113 -622.5720 0.0000 0.0000 21797.9624 -27370.3887 308.0380 -49168.3511 -27198.7362 309.4032 -206.3470 -157.7563 312140.8493 5.8304 5.8742 PRESSURE: 47072500 235.002 57.3002 -17.0745 57.3002 257.668 -362.406 -17.0745 -362.406 -377.404 GPRESSURE: 47072500 171.142 -172.311 245.504 156.692 279.168 -281.282 -47.0061 -559.992 -351.763 PRESSAVG: 47072500 38.6704 32.6682 -39.5574 32.6682 -12.263 -4.19135 -39.5574 -4.19135 -10.7298 GPRESSAVG: 47072500 37.4128 33.1076 -39.7444 32.3586 -10.6344 -5.75647 -40.6635 -4.46242 -9.63426 TIMING: 47072500 CPU: 52913.2, 0.00893629/step Wall: 52913.2, 0.00893629/step, 7.26694 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47072500 1887.8139 10409.2492 6845.2418 72.5941 -67588.6484 -771.1086 0.0000 0.0000 21872.3538 -27272.5042 309.0893 -49144.8580 -27104.5560 309.2609 38.4220 32.8493 312928.4542 5.2259 5.7147 LDB: ============= START OF LOAD BALANCING ============== 52915.2 LDB: ============== END OF LOAD BALANCING =============== 52915.2 LDB: =============== DONE WITH MIGRATION ================ 52915.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52915.5 LDB: Largest compute 280 load 0.040205 is 13.4% of average load 0.299964 LDB: Average compute 0.011319 is 3.8% of average load 0.299964 LDB: TIME 52915.5 LOAD: AVG 0.299964 MAX 0.327866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52915.5 LOAD: AVG 0.299964 MAX 0.327866 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52915.5 LOAD: AVG 0.299964 MAX 0.317718 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52915.5 LDB: =============== DONE WITH MIGRATION ================ 52915.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47073000 190.79 237.024 611.008 237.024 1068.75 -274.922 611.008 -274.922 134.925 GPRESSURE: 47073000 147.34 -56.6159 537.294 470.874 1053.88 -360.33 742.937 -76.8923 213.197 PRESSAVG: 47073000 -3.23319 -1.79752 -21.7769 -1.79752 5.97385 -11.7005 -21.7769 -11.7005 7.31394 GPRESSAVG: 47073000 -2.87145 -2.44592 -22.766 -2.11329 4.55878 -11.6829 -22.5804 -8.51958 7.28366 TIMING: 47073000 CPU: 52917.7, 0.0089675/step Wall: 52917.7, 0.00896751/step, 7.29108 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47073000 1885.1398 10343.6586 6855.8067 74.3837 -67887.2142 -248.8385 0.0000 0.0000 21688.6722 -27288.3917 306.4936 -48977.0639 -27126.0062 309.6005 464.8206 471.4732 312519.5281 3.3515 2.9903 PRESSURE: 47073500 65.6776 1.07265 75.5254 1.07265 141.421 379.437 75.5254 379.437 -13.2469 GPRESSURE: 47073500 21.2868 10.6689 21.8434 -133.427 123.954 410.658 173.603 274.838 43.7907 PRESSAVG: 47073500 28.6801 -14.721 12.2436 -14.721 -6.891 -12.5199 12.2436 -12.5199 4.56377 GPRESSAVG: 47073500 30.8526 -16.5618 15.0227 -16.6945 -7.44841 -12.5155 12.6555 -13.8966 4.41116 TIMING: 47073500 CPU: 52922.2, 0.00892512/step Wall: 52922.2, 0.00892512/step, 7.25538 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47073500 1835.5423 10448.2943 6886.2412 94.2555 -67764.5271 -606.0102 0.0000 0.0000 21843.3812 -27262.8228 308.6798 -49106.2040 -27093.6553 309.9690 64.6172 63.0105 310158.1637 8.7843 9.2718 PRESSURE: 47074000 41.9152 80.0393 190.795 80.0393 -31.1245 143.613 190.795 143.613 275.53 GPRESSURE: 47074000 13.2555 251.646 318.83 -129.276 -16.7291 167.862 84.555 103.06 351.243 PRESSAVG: 47074000 -32.3938 1.07722 53.1569 1.07722 34.5269 -26.3616 53.1569 -26.3616 19.9453 GPRESSAVG: 47074000 -32.865 4.66318 51.6695 -0.400489 37.1952 -24.7837 53.4371 -29.0545 19.0749 TIMING: 47074000 CPU: 52926.6, 0.00888139/step Wall: 52926.6, 0.00888139/step, 7.2186 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47074000 1848.3425 10401.4878 6851.2217 87.0641 -67805.3370 -528.4920 0.0000 0.0000 21864.1505 -27281.5623 308.9734 -49145.7128 -27114.3543 309.9044 95.4403 115.9230 311478.0885 7.3595 7.8017 LDB: ============= START OF LOAD BALANCING ============== 52929.4 LDB: ============== END OF LOAD BALANCING =============== 52929.4 LDB: =============== DONE WITH MIGRATION ================ 52929.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52929.8 LDB: Largest compute 280 load 0.039623 is 13.2% of average load 0.300855 LDB: Average compute 0.011369 is 3.8% of average load 0.300855 LDB: TIME 52929.8 LOAD: AVG 0.300855 MAX 0.329641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52929.8 LOAD: AVG 0.300855 MAX 0.329641 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52929.8 LOAD: AVG 0.300855 MAX 0.318593 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52929.8 LDB: =============== DONE WITH MIGRATION ================ 52929.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47074500 -60.0359 366.972 35.2355 366.972 162.899 32.9307 35.2355 32.9307 311.056 GPRESSURE: 47074500 74.2532 313.623 87.7507 266.578 110.84 70.891 54.8614 149.32 308.521 PRESSAVG: 47074500 -4.35776 -9.19758 -10.8241 -9.19758 65.0256 -20.3502 -10.8241 -20.3502 5.31025 GPRESSAVG: 47074500 -4.26154 -9.37963 -11.1828 -7.49973 64.0791 -22.0742 -11.0939 -20.449 5.81163 TIMING: 47074500 CPU: 52931.1, 0.00896417/step Wall: 52931.1, 0.00896418/step, 7.28464 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47074500 1862.7856 10369.5845 6828.2379 81.2202 -68052.1932 -411.0583 0.0000 0.0000 21916.4627 -27404.9605 309.7126 -49321.4232 -27230.7317 310.3273 137.9733 164.5380 311809.7340 21.9927 21.8764 WRITING COORDINATES TO DCD FILE AT STEP 47075000 WRITING COORDINATES TO RESTART FILE AT STEP 47075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47075000 -357.127 161.485 65.6469 161.485 -445.031 -141.189 65.6469 -141.189 -379.031 GPRESSURE: 47075000 -254.61 10.1654 142.06 236.044 -561.755 -44.5328 30.3074 -172.094 -296.515 PRESSAVG: 47075000 16.4186 54.7998 0.876666 54.7998 24.6493 -34.9324 0.876666 -34.9324 -21.4008 GPRESSAVG: 47075000 17.2338 54.6713 2.10292 53.2955 25.0739 -34.7556 1.36173 -35.28 -20.8686 TIMING: 47075000 CPU: 52935.5, 0.00890751/step Wall: 52935.5, 0.00890751/step, 7.23736 hours remaining, 3762.992188 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: 47075000 1909.3526 10364.3065 6891.8521 79.7588 -67922.7127 -671.0112 0.0000 0.0000 21769.3596 -27579.0944 307.6338 -49348.4540 -27406.2214 309.0003 -393.7299 -370.9601 312872.4691 6.5557 7.1464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47075000 PRESSURE: 47075500 -11.8798 277.956 255.734 277.956 118.897 3.78958 255.734 3.78958 554.535 GPRESSURE: 47075500 209.505 244.615 325.284 189.218 72.9282 -185.08 363.117 -99.323 503.138 PRESSAVG: 47075500 -54.0228 13.1939 44.417 13.1939 59.6148 -0.826246 44.417 -0.826246 -29.4913 GPRESSAVG: 47075500 -54.8898 10.5146 45.2133 14.6938 58.6516 -0.246538 44.6733 -1.39456 -28.7861 TIMING: 47075500 CPU: 52940, 0.00891751/step Wall: 52940, 0.00891751/step, 7.24424 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47075500 1836.3787 10402.5925 6794.7174 88.4573 -68024.5153 -472.0377 0.0000 0.0000 22063.3860 -27311.0209 311.7888 -49374.4070 -27130.7320 308.9386 220.5174 261.8573 312985.8047 -7.9664 -8.3414 LDB: ============= START OF LOAD BALANCING ============== 52943.7 LDB: ============== END OF LOAD BALANCING =============== 52943.7 LDB: =============== DONE WITH MIGRATION ================ 52943.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52944.1 LDB: Largest compute 280 load 0.043386 is 14.5% of average load 0.299808 LDB: Average compute 0.011303 is 3.8% of average load 0.299808 LDB: TIME 52944.1 LOAD: AVG 0.299808 MAX 0.325938 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52944.1 LOAD: AVG 0.299808 MAX 0.325938 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52944.1 LOAD: AVG 0.299808 MAX 0.31755 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52944.1 LDB: =============== DONE WITH MIGRATION ================ 52944.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47076000 -699.224 91.5517 -413.15 91.5517 -382.508 -0.464771 -413.15 -0.464771 -67.7424 GPRESSURE: 47076000 -802.032 -78.7881 -228.284 94.3886 -351.707 -32.773 -479.935 38.1823 12.29 PRESSAVG: 47076000 6.36202 -8.86483 22.057 -8.86483 24.1208 -34.9568 22.057 -34.9568 -10.3279 GPRESSAVG: 47076000 2.60571 -9.31063 20.1129 -7.94296 25.3046 -33.9199 22.8472 -33.5474 -9.75824 TIMING: 47076000 CPU: 52944.5, 0.00896955/step Wall: 52944.5, 0.00896955/step, 7.28527 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47076000 1873.6720 10404.5386 6837.8666 89.4598 -67867.4120 -640.0926 0.0000 0.0000 21823.0372 -27478.9304 308.3924 -49301.9676 -27308.8806 310.0146 -383.1580 -380.4829 312675.2614 6.7183 6.0507 PRESSURE: 47076500 -1013.22 119.339 83.4965 119.339 -613.014 -150.917 83.4965 -150.917 -193.951 GPRESSURE: 47076500 -1118.58 115.398 222.288 81.0729 -524.032 -206.492 127.142 -166.916 -129.758 PRESSAVG: 47076500 -30.2884 24.5736 -5.76438 24.5736 57.7994 -4.05008 -5.76438 -4.05008 -21.6438 GPRESSAVG: 47076500 -28.9704 24.2637 -4.82925 25.7348 56.3962 -4.48755 -3.98604 -3.26803 -21.4455 TIMING: 47076500 CPU: 52949, 0.00893285/step Wall: 52949, 0.00893285/step, 7.25422 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47076500 1887.6360 10313.2625 6829.1290 82.0664 -67608.9556 -763.0884 0.0000 0.0000 21795.3694 -27464.5806 308.0014 -49259.9500 -27299.1518 308.5663 -606.7276 -590.7906 313484.6570 1.9558 1.9934 PRESSURE: 47077000 254.402 -29.1968 39.3588 -29.1968 -118.949 -133.207 39.3588 -133.207 387.652 GPRESSURE: 47077000 264.112 -176.816 4.52673 -108.864 -107.867 -220.646 -144.958 -142.377 398.779 PRESSAVG: 47077000 26.8882 -34.9026 6.62603 -34.9026 26.6257 -32.0722 6.62603 -32.0722 -4.4342 GPRESSAVG: 47077000 25.8174 -35.5526 6.26734 -35.5327 26.5994 -33.001 7.56018 -32.6381 -4.93978 TIMING: 47077000 CPU: 52953.4, 0.00897482/step Wall: 52953.4, 0.00897482/step, 7.28706 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47077000 1823.6321 10215.8160 6832.8365 80.4005 -67986.4943 -425.4729 0.0000 0.0000 21772.5967 -27686.6853 307.6796 -49459.2820 -27515.7848 308.4196 174.3684 185.0077 312538.4586 16.3599 15.8257 LDB: ============= START OF LOAD BALANCING ============== 52958.1 LDB: ============== END OF LOAD BALANCING =============== 52958.1 LDB: =============== DONE WITH MIGRATION ================ 52958.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52958.4 LDB: Largest compute 280 load 0.039177 is 13.0% of average load 0.300704 LDB: Average compute 0.011342 is 3.8% of average load 0.300704 LDB: TIME 52958.4 LOAD: AVG 0.300704 MAX 0.322919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52958.4 LOAD: AVG 0.300704 MAX 0.322919 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52958.4 LOAD: AVG 0.300704 MAX 0.316622 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52958.4 LDB: =============== DONE WITH MIGRATION ================ 52958.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47077500 -59.881 187.33 -78.4469 187.33 433.619 155.402 -78.4469 155.402 192.972 GPRESSURE: 47077500 -195.11 74.5455 -26.9319 120.076 554.034 165.113 -69.1423 181.374 266.044 PRESSAVG: 47077500 -43.1816 39.4801 4.12744 39.4801 9.88394 24.2972 4.12744 24.2972 25.3113 GPRESSAVG: 47077500 -43.5366 37.9891 4.70954 39.2334 10.2051 26.1892 2.45215 23.4563 24.2335 TIMING: 47077500 CPU: 52957.9, 0.00898884/step Wall: 52957.9, 0.00898883/step, 7.29719 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47077500 1833.8866 10293.9330 6847.4781 80.2239 -68057.9227 -339.7112 0.0000 0.0000 22034.4672 -27307.6450 311.3802 -49342.1122 -27128.4071 308.8503 188.9033 208.3226 312121.6956 -2.6621 -3.0327 PRESSURE: 47078000 -715.438 218.67 40.8586 218.67 -266.288 3.94157 40.8586 3.94157 -576.372 GPRESSURE: 47078000 -697.992 451.376 -37.481 -4.96398 -215.031 -154.105 -12.7072 53.3656 -571.098 PRESSAVG: 47078000 -66.7024 9.19994 -36.3381 9.19994 -24.8058 -1.72952 -36.3381 -1.72952 -30.6138 GPRESSAVG: 47078000 -64.9575 9.93374 -35.5438 8.52159 -26.2827 -3.44676 -36.6945 -1.72232 -29.1912 TIMING: 47078000 CPU: 52962.4, 0.00888351/step Wall: 52962.4, 0.00888351/step, 7.21045 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47078000 1911.3460 10378.9222 6827.4715 86.1492 -67791.8479 -652.3522 0.0000 0.0000 21799.7849 -27440.5262 308.0638 -49240.3111 -27269.9025 309.8850 -519.3659 -494.7069 312092.2995 -40.7073 -40.1438 PRESSURE: 47078500 -175.555 -277.388 491.657 -277.388 590.946 109.337 491.657 109.337 -879.894 GPRESSURE: 47078500 -235.364 -246.772 473.172 -186.42 561.972 202.623 372.842 170.454 -729.472 PRESSAVG: 47078500 -66.0907 -41.1995 -1.78287 -41.1995 61.0509 11 -1.78287 11 31.0924 GPRESSAVG: 47078500 -65.5453 -39.7191 -1.36816 -39.0888 60.4505 11.4931 -0.929968 11.8743 30.7016 TIMING: 47078500 CPU: 52966.8, 0.00885941/step Wall: 52966.8, 0.00885941/step, 7.18966 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47078500 1914.8929 10421.6495 6882.5333 83.1976 -67938.6952 -601.6276 0.0000 0.0000 21848.8980 -27389.1516 308.7578 -49238.0496 -27227.9083 308.5594 -154.8346 -134.2878 310832.8344 8.6842 8.5356 LDB: ============= START OF LOAD BALANCING ============== 52972.3 LDB: ============== END OF LOAD BALANCING =============== 52972.3 LDB: =============== DONE WITH MIGRATION ================ 52972.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52972.7 LDB: Largest compute 116 load 0.039751 is 13.2% of average load 0.300836 LDB: Average compute 0.011360 is 3.8% of average load 0.300836 LDB: TIME 52972.7 LOAD: AVG 0.300836 MAX 0.332053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52972.7 LOAD: AVG 0.300836 MAX 0.332053 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52972.7 LOAD: AVG 0.300836 MAX 0.3183 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52972.7 LDB: =============== DONE WITH MIGRATION ================ 52972.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47079000 9.52607 56.2594 -313.749 56.2594 335.317 -22.6614 -313.749 -22.6614 410.882 GPRESSURE: 47079000 146.292 -22.1255 -409.665 -50.1137 149.91 107.753 -318.768 -57.4346 487.18 PRESSAVG: 47079000 -37.176 -19.5735 55.4867 -19.5735 39.953 25.4701 55.4867 25.4701 1.38307 GPRESSAVG: 47079000 -37.0865 -18.4418 54.6662 -23.1387 40.6681 23.711 54.8073 25.7453 1.47311 TIMING: 47079000 CPU: 52971.3, 0.00891022/step Wall: 52971.3, 0.00891022/step, 7.22965 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47079000 1827.7477 10382.3289 6804.8362 80.2728 -67862.6040 -504.9869 0.0000 0.0000 21979.4026 -27293.0027 310.6020 -49272.4053 -27115.5872 310.7443 251.9083 261.1276 311695.9956 1.3867 1.6849 PRESSURE: 47079500 126.622 338.806 -191.045 338.806 -23.065 -100.599 -191.045 -100.599 608.885 GPRESSURE: 47079500 101.499 226.376 -131.181 494.812 27.53 -143.001 -162.219 52.0421 622.521 PRESSAVG: 47079500 16.1645 83.4733 -4.52624 83.4733 -35.1779 -34.8565 -4.52624 -34.8565 -36.5148 GPRESSAVG: 47079500 18.1685 84.3528 -3.28084 85.6261 -35.4224 -33.205 -5.48343 -36.4128 -34.9872 TIMING: 47079500 CPU: 52975.7, 0.00890493/step Wall: 52975.7, 0.00890493/step, 7.22412 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47079500 1834.0016 10417.1022 6829.7661 82.4904 -67959.8001 -482.8738 0.0000 0.0000 22035.3669 -27243.9467 311.3929 -49279.3136 -27066.3539 310.0952 237.4807 250.5165 311313.3526 -18.5094 -17.4137 WRITING COORDINATES TO DCD FILE AT STEP 47080000 WRITING COORDINATES TO RESTART FILE AT STEP 47080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47080000 -390.99 -98.522 103.687 -98.522 77.9166 -38.7183 103.687 -38.7183 -714.932 GPRESSURE: 47080000 -260.072 -42.4287 127.392 -75.6006 -7.31721 47.0928 58.2714 -120.779 -671.69 PRESSAVG: 47080000 64.6939 23.0685 15.8034 23.0685 2.54254 -32.7922 15.8034 -32.7922 -21.6318 GPRESSAVG: 47080000 65.079 20.6074 17.1742 23.9482 2.90787 -30.754 15.6265 -33.0964 -23.2808 TIMING: 47080000 CPU: 52980.2, 0.00899203/step Wall: 52980.2, 0.00899203/step, 7.29354 hours remaining, 3762.992188 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: 47080000 1847.4665 10331.8722 6902.5250 81.3967 -68026.9358 -622.8870 0.0000 0.0000 21911.9865 -27574.5759 309.6493 -49486.5624 -27403.0403 309.7703 -342.6684 -313.0266 310340.0033 15.2015 14.9020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47080000 PRESSURE: 47080500 23.4611 363.855 400.764 363.855 53.1077 -9.126 400.764 -9.126 -203.751 GPRESSURE: 47080500 219.315 177.048 201.4 353.033 -60.709 49.0639 354.599 -148.552 -257.919 PRESSAVG: 47080500 32.5438 9.06519 13.4493 9.06519 -34.8448 -5.94414 13.4493 -5.94414 26.9607 GPRESSAVG: 47080500 30.7867 9.19215 12.6523 9.65348 -35.8627 -5.27689 14.2484 -7.02994 29.0995 TIMING: 47080500 CPU: 52984.7, 0.00901641/step Wall: 52984.7, 0.00901641/step, 7.31206 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47080500 1918.1138 10527.7474 6899.7900 87.0097 -67824.1398 -643.0664 0.0000 0.0000 21951.4225 -27083.1228 310.2066 -49034.5453 -26922.5732 309.8121 -42.3941 -33.1043 311162.3754 8.2199 8.0078 LDB: ============= START OF LOAD BALANCING ============== 52986.7 LDB: ============== END OF LOAD BALANCING =============== 52986.7 LDB: =============== DONE WITH MIGRATION ================ 52986.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 52987 LDB: Largest compute 82 load 0.040083 is 13.3% of average load 0.300675 LDB: Average compute 0.011353 is 3.8% of average load 0.300675 LDB: TIME 52987 LOAD: AVG 0.300675 MAX 0.32113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 52987 LOAD: AVG 0.300675 MAX 0.32113 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 52987 LOAD: AVG 0.300675 MAX 0.317906 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 52987 LDB: =============== DONE WITH MIGRATION ================ 52987 Info: useSync: 1 useProxySync: 0 PRESSURE: 47081000 554.451 214.857 33.8922 214.857 408.498 185.186 33.8922 185.186 -279.453 GPRESSURE: 47081000 418.413 25.0448 87.0089 353.842 477.613 221.349 30.5732 126.877 -145.897 PRESSAVG: 47081000 69.8695 9.51923 40.3286 9.51923 -58.6024 -44.9755 40.3286 -44.9755 10.6372 GPRESSAVG: 47081000 70.6112 8.49228 41.0174 8.32655 -59.7466 -44.1676 42.485 -45.3585 12.4462 TIMING: 47081000 CPU: 52989.2, 0.00901333/step Wall: 52989.2, 0.00901333/step, 7.30831 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47081000 1828.7236 10427.8949 6832.3857 77.2776 -67661.0517 -737.2785 0.0000 0.0000 21944.8094 -27287.2390 310.1132 -49232.0483 -27117.9791 309.9320 227.8320 250.0427 311236.0978 7.3014 7.7703 PRESSURE: 47081500 50.4177 -300.455 -179.718 -300.455 498.056 -85.1801 -179.718 -85.1801 290.568 GPRESSURE: 47081500 63.8062 -323.443 -149.941 -168.16 508.337 -22.7522 -259.56 -252.151 336.893 PRESSAVG: 47081500 12.0619 57.7159 -26.3971 57.7159 -60.6803 -17.2419 -26.3971 -17.2419 -10.0721 GPRESSAVG: 47081500 10.6601 56.3685 -26.1474 58.2459 -60.8774 -16.376 -27.3504 -16.0253 -10.17 TIMING: 47081500 CPU: 52993.7, 0.00895808/step Wall: 52993.7, 0.00895808/step, 7.26227 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47081500 1796.2343 10290.8406 6838.7342 81.2544 -67527.6106 -676.8849 0.0000 0.0000 21998.7035 -27198.7286 310.8748 -49197.4321 -27014.6262 309.6241 279.6803 303.0118 311025.6184 -19.5635 -20.1291 PRESSURE: 47082000 463.275 -229.435 -22.3957 -229.435 515.527 214.378 -22.3957 214.378 545.56 GPRESSURE: 47082000 575.316 -85.5964 -64.5469 -212.454 605.623 177.437 32.1107 7.75799 421.761 PRESSAVG: 47082000 7.30715 41.832 8.70314 41.832 48.5379 -12.9943 8.70314 -12.9943 12.1198 GPRESSAVG: 47082000 7.6224 42.4845 7.97977 42.4677 47.1169 -12.6238 8.19641 -12.9653 12.5224 TIMING: 47082000 CPU: 52998.1, 0.00888845/step Wall: 52998.1, 0.00888845/step, 7.20458 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47082000 1889.2152 10309.3616 6892.2573 88.0341 -67764.1232 -611.8491 0.0000 0.0000 21842.8653 -27354.2389 308.6726 -49197.1042 -27182.2901 310.6890 508.1204 534.2332 309925.7832 22.6550 22.4206 LDB: ============= START OF LOAD BALANCING ============== 53001 LDB: ============== END OF LOAD BALANCING =============== 53001 LDB: =============== DONE WITH MIGRATION ================ 53001 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53001.3 LDB: Largest compute 111 load 0.039110 is 13.0% of average load 0.301481 LDB: Average compute 0.011360 is 3.8% of average load 0.301481 LDB: TIME 53001.3 LOAD: AVG 0.301481 MAX 0.323168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53001.3 LOAD: AVG 0.301481 MAX 0.323168 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53001.4 LOAD: AVG 0.301481 MAX 0.319421 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53001.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53001.4 PRESSURE: 47082500 170.393 332.95 10.5599 332.95 -104.329 -218.558 10.5599 -218.558 -392.857 GPRESSURE: 47082500 134.811 264.115 -101.87 297.078 69.2514 -255.38 -16.4511 -192.597 -430.233 PRESSAVG: 47082500 0.655301 70.4542 -33.6654 70.4542 20.1686 -23.996 -33.6654 -23.996 20.7603 GPRESSAVG: 47082500 -1.03783 71.3465 -33.6586 71.1368 20.3191 -23.8078 -33.8565 -25.5825 20.0013 TIMING: 47082500 CPU: 53002.6, 0.00894766/step Wall: 53002.6, 0.00894766/step, 7.25134 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47082500 1824.4535 10303.9617 6798.3443 89.9175 -67614.6527 -725.0596 0.0000 0.0000 21928.1010 -27394.9343 309.8771 -49323.0353 -27225.2481 309.6882 -108.9310 -75.3903 311656.0647 13.8614 13.0942 PRESSURE: 47083000 -131.543 -215.144 -95.3127 -215.144 260.942 -212.408 -95.3127 -212.408 601.966 GPRESSURE: 47083000 -248.939 -100.861 -158.611 -324.158 241.888 -230.816 -33.476 -383.371 760.954 PRESSAVG: 47083000 3.59532 31.5306 0.579913 31.5306 28.5072 -27.1284 0.579913 -27.1284 -11.8374 GPRESSAVG: 47083000 4.94615 32.9141 -0.687835 28.7367 26.5659 -28.6818 1.5749 -26.5451 -10.0955 TIMING: 47083000 CPU: 53007.1, 0.00898818/step Wall: 53007.1, 0.00898817/step, 7.28292 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47083000 1831.2243 10364.2752 6812.4602 88.8286 -67652.4561 -546.4876 0.0000 0.0000 22045.0209 -27057.1345 311.5293 -49102.1554 -26879.9705 311.0293 243.7883 251.3011 310462.6029 6.7551 7.1388 PRESSURE: 47083500 -69.7173 237.268 6.05365 237.268 -595.576 95.9951 6.05365 95.9951 383.691 GPRESSURE: 47083500 -112.399 56.8395 -107.603 133.646 -405.331 100.172 159.809 228.943 297.228 PRESSAVG: 47083500 -57.2816 66.7966 -44.3023 66.7966 -25.0976 58.2458 -44.3023 58.2458 -2.8891 GPRESSAVG: 47083500 -57.5203 65.5284 -44.7843 66.8739 -23.3022 58.3321 -45.6888 59.1554 -3.4812 TIMING: 47083500 CPU: 53011.6, 0.00895389/step Wall: 53011.6, 0.00895389/step, 7.25389 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47083500 1926.5276 10267.8188 6812.6268 85.5505 -67598.2050 -721.9121 0.0000 0.0000 22042.4348 -27185.1587 311.4928 -49227.5935 -27008.8112 310.7712 -93.8674 -73.5007 310644.4550 -28.4227 -28.1012 LDB: ============= START OF LOAD BALANCING ============== 53015.3 LDB: ============== END OF LOAD BALANCING =============== 53015.3 LDB: =============== DONE WITH MIGRATION ================ 53015.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53015.7 LDB: Largest compute 2537 load 0.037696 is 12.5% of average load 0.302127 LDB: Average compute 0.011383 is 3.8% of average load 0.302127 LDB: TIME 53015.7 LOAD: AVG 0.302127 MAX 0.335788 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53015.7 LOAD: AVG 0.302127 MAX 0.335788 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53015.7 LOAD: AVG 0.302127 MAX 0.319589 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53015.7 LDB: =============== DONE WITH MIGRATION ================ 53015.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47084000 -924.866 33.2582 197.517 33.2582 216.274 143.149 197.517 143.149 2.65273 GPRESSURE: 47084000 -815.158 -128.075 212.983 150.31 133.761 181.914 270.435 -33.2591 -19.7913 PRESSAVG: 47084000 25.9504 -48.8252 -90.7765 -48.8252 9.4236 32.7581 -90.7765 32.7581 20.9649 GPRESSAVG: 47084000 25.5275 -48.0705 -89.4145 -50.0583 7.45787 32.8567 -91.4444 34.1109 20.7775 TIMING: 47084000 CPU: 53016.1, 0.00896513/step Wall: 53016.1, 0.00896513/step, 7.26176 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47084000 1834.1005 10399.2828 6903.9277 78.0804 -67645.6611 -675.3708 0.0000 0.0000 21826.3118 -27279.3287 308.4386 -49105.6405 -27109.1306 311.6527 -235.3133 -233.7293 311206.8976 18.7796 17.9209 PRESSURE: 47084500 -242.436 -73.0008 213.364 -73.0008 435.38 428.49 213.364 428.49 422.521 GPRESSURE: 47084500 -153.395 96.655 226.716 -192.326 365.973 641.683 181.213 252.32 521.103 PRESSAVG: 47084500 -10.5733 -38.3419 78.3052 -38.3419 19.0409 8.91896 78.3052 8.91896 8.20939 GPRESSAVG: 47084500 -12.2666 -38.5136 79.2803 -39.2115 19.3768 8.94118 75.0958 6.12229 7.26311 TIMING: 47084500 CPU: 53020.5, 0.00893167/step Wall: 53020.5, 0.00893167/step, 7.23341 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47084500 1778.6762 10404.1075 6830.9388 87.4679 -67804.2457 -678.2091 0.0000 0.0000 22021.1558 -27360.1085 311.1921 -49381.2644 -27195.3528 310.5852 205.1549 244.5603 309428.9489 5.5590 4.7911 WRITING COORDINATES TO DCD FILE AT STEP 47085000 WRITING COORDINATES TO RESTART FILE AT STEP 47085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47085000 47.4106 -35.1635 90.735 -35.1635 -234.35 2.52611 90.735 2.52611 -714.891 GPRESSURE: 47085000 -33.7395 -146.881 107.257 36.3994 -172.938 83.2262 17.083 -87.6099 -620.133 PRESSAVG: 47085000 101.367 -51.432 -5.84264 -51.432 -54.6724 15.0255 -5.84264 15.0255 5.52861 GPRESSAVG: 47085000 101.024 -53.8858 -5.47201 -50.522 -55.0397 13.2961 -5.54366 16.5198 6.93089 TIMING: 47085000 CPU: 53025.1, 0.00909197/step Wall: 53025.1, 0.00909197/step, 7.36197 hours remaining, 3762.992188 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: 47085000 1876.8581 10355.4162 6857.5434 82.5825 -68020.1149 -565.4953 0.0000 0.0000 21849.6923 -27563.5176 308.7690 -49413.2099 -27392.3359 310.0012 -300.6102 -275.6037 311506.1502 17.4077 17.6385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47085000 LDB: ============= START OF LOAD BALANCING ============== 53029.7 LDB: ============== END OF LOAD BALANCING =============== 53029.7 LDB: =============== DONE WITH MIGRATION ================ 53029.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53030.1 LDB: Largest compute 122 load 0.037297 is 12.4% of average load 0.301076 LDB: Average compute 0.011347 is 3.8% of average load 0.301076 LDB: TIME 53030.1 LOAD: AVG 0.301076 MAX 0.3311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53030.1 LOAD: AVG 0.301076 MAX 0.3311 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53030.1 LOAD: AVG 0.301076 MAX 0.31912 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53030.1 LDB: =============== DONE WITH MIGRATION ================ 53030.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47085500 318.997 -232.004 -42.4363 -232.004 -34.1702 231.884 -42.4363 231.884 109.565 GPRESSURE: 47085500 236.373 -136.222 -34.7102 -166.032 -76.0955 121.046 121.273 401.854 287.962 PRESSAVG: 47085500 57.6766 29.7655 -89.3344 29.7655 -31.2314 24.8398 -89.3344 24.8398 -17.8255 GPRESSAVG: 47085500 57.9895 30.6719 -88.4658 27.6892 -31.5451 25.0008 -89.7934 24.8488 -16.3068 TIMING: 47085500 CPU: 53029.5, 0.00892293/step Wall: 53029.5, 0.00892293/step, 7.22385 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47085500 1928.5081 10462.9855 6817.9749 86.9758 -68018.6062 -492.4212 0.0000 0.0000 21966.0148 -27248.5684 310.4128 -49214.5832 -27079.3773 310.3385 131.4640 149.4131 310973.3184 2.8732 3.3792 PRESSURE: 47086000 782.117 -47.8453 40.6258 -47.8453 98.4482 104.765 40.6258 104.765 -35.0376 GPRESSURE: 47086000 787.313 -76.982 7.10504 -57.2841 153.685 52.8487 304.198 4.59349 -15.3771 PRESSAVG: 47086000 43.8918 0.51355 43.0579 0.51355 -26.7019 13.9994 43.0579 13.9994 0.0627859 GPRESSAVG: 47086000 44.4565 2.04072 42.5969 2.55302 -24.6625 13.7069 44.304 12.9663 -0.225257 TIMING: 47086000 CPU: 53034, 0.00887968/step Wall: 53034, 0.00887968/step, 7.18761 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47086000 1830.7708 10392.2280 6834.9344 85.3131 -67970.8056 -639.1189 0.0000 0.0000 22119.3385 -27347.3395 312.5795 -49466.6781 -27180.1949 309.7040 281.8424 308.5402 309839.4646 5.7509 6.5229 PRESSURE: 47086500 643.785 230.106 -101.59 230.106 425.58 -468.559 -101.59 -468.559 -626.219 GPRESSURE: 47086500 520.321 391.225 -175.521 -7.49855 495.459 -326.061 -27.4632 -556.857 -503.449 PRESSAVG: 47086500 79.3946 28.8389 43.2512 28.8389 -33.5885 94.4318 43.2512 94.4318 -10.6021 GPRESSAVG: 47086500 78.2936 27.7972 44.3043 30.5554 -31.12 93.1151 43.7477 93.4822 -9.77139 TIMING: 47086500 CPU: 53038.5, 0.00898407/step Wall: 53038.5, 0.00898407/step, 7.27086 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47086500 1893.9168 10499.0399 6796.2095 96.5270 -67949.2326 -632.3865 0.0000 0.0000 21968.0292 -27327.8967 310.4413 -49295.9259 -27157.5035 310.8090 147.7151 170.7770 310804.2972 11.7347 12.4674 LDB: ============= START OF LOAD BALANCING ============== 53044 LDB: ============== END OF LOAD BALANCING =============== 53044 LDB: =============== DONE WITH MIGRATION ================ 53044 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53044.3 LDB: Largest compute 82 load 0.037108 is 12.3% of average load 0.300758 LDB: Average compute 0.011354 is 3.8% of average load 0.300758 LDB: TIME 53044.3 LOAD: AVG 0.300758 MAX 0.333992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53044.3 LOAD: AVG 0.300758 MAX 0.333992 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53044.3 LOAD: AVG 0.300758 MAX 0.318545 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53044.3 LDB: =============== DONE WITH MIGRATION ================ 53044.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47087000 -7.45523 51.8231 41.5908 51.8231 950.267 230.313 41.5908 230.313 712.649 GPRESSURE: 47087000 -76.5215 160.468 137.675 50.8813 1131.76 305.569 -90.584 175.812 699.735 PRESSAVG: 47087000 24.5808 16.0237 -49.516 16.0237 -34.9039 31.8548 -49.516 31.8548 -17.5124 GPRESSAVG: 47087000 24.0301 15.7012 -48.6409 15.1314 -35.4974 33.5101 -49.5337 35.2121 -19.6608 TIMING: 47087000 CPU: 53042.9, 0.00889298/step Wall: 53042.9, 0.00889298/step, 7.19591 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47087000 1838.7248 10333.2369 6869.7419 79.3380 -67611.1862 -708.6050 0.0000 0.0000 21878.6980 -27320.0515 309.1789 -49198.7495 -27141.1313 310.4243 551.8204 584.9919 311206.1720 -9.2785 -10.3760 PRESSURE: 47087500 -316.732 -440.039 -101.887 -440.039 -389.883 480.082 -101.887 480.082 -409.046 GPRESSURE: 47087500 -340.859 -373.193 -148.361 -270.819 -427.153 381.557 -38.6848 505.944 -274.98 PRESSAVG: 47087500 -5.35378 -3.99214 -35.531 -3.99214 -16.2726 62.8488 -35.531 62.8488 0.124011 GPRESSAVG: 47087500 -6.71298 -4.33513 -33.4715 -5.59257 -15.6566 62.4932 -34.4906 60.4873 2.23424 TIMING: 47087500 CPU: 53047.4, 0.00892213/step Wall: 53047.4, 0.00892213/step, 7.21825 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47087500 1864.1373 10258.5282 6812.3930 97.2253 -67702.8482 -725.3679 0.0000 0.0000 22036.5049 -27359.4273 311.4090 -49395.9321 -27179.6136 310.1158 -371.8871 -347.6641 310697.8565 -7.1675 -6.7118 PRESSURE: 47088000 -167.416 -130.85 48.9724 -130.85 -226.773 10.5871 48.9724 10.5871 17.7004 GPRESSURE: 47088000 -128.328 -163.868 6.88952 -140.894 -154.642 -167.129 56.2365 -7.97994 -28.8948 PRESSAVG: 47088000 -35.2847 15.796 42.4093 15.796 40.7798 33.189 42.4093 33.189 -20.2072 GPRESSAVG: 47088000 -38.2485 15.8951 42.0276 14.0496 39.7583 35.0463 42.1476 32.3584 -20.3171 TIMING: 47088000 CPU: 53051.9, 0.00893242/step Wall: 53051.9, 0.00893242/step, 7.22534 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47088000 1870.3785 10270.7100 6805.5530 89.3715 -67770.0148 -612.3210 0.0000 0.0000 21811.6712 -27534.6515 308.2317 -49346.3227 -27369.0588 309.0125 -125.4962 -103.9549 309493.6684 -4.9040 -6.2691 PRESSURE: 47088500 316.593 -2.39448 -525.482 -2.39448 633.913 397.285 -525.482 397.285 -133.419 GPRESSURE: 47088500 305.239 -52.5759 -431.109 -21.628 691.554 318.724 -614.967 322.243 -137.928 PRESSAVG: 47088500 -18.0517 -37.6046 -34.5811 -37.6046 12.8836 88.7817 -34.5811 88.7817 8.19193 GPRESSAVG: 47088500 -17.7197 -36.3963 -37.3091 -38.2685 10.5447 88.6701 -36.1684 88.8522 7.31423 TIMING: 47088500 CPU: 53056.4, 0.00901114/step Wall: 53056.4, 0.00901114/step, 7.28776 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47088500 1923.2247 10226.4516 6860.3465 83.1777 -68027.4866 -514.8117 0.0000 0.0000 21850.8900 -27598.2078 308.7860 -49449.0977 -27435.0376 309.1252 272.3625 286.2881 310259.2318 1.0079 0.0464 LDB: ============= START OF LOAD BALANCING ============== 53058.3 LDB: ============== END OF LOAD BALANCING =============== 53058.3 LDB: =============== DONE WITH MIGRATION ================ 53058.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53058.7 LDB: Largest compute 280 load 0.039620 is 13.2% of average load 0.300705 LDB: Average compute 0.011373 is 3.8% of average load 0.300705 LDB: TIME 53058.7 LOAD: AVG 0.300705 MAX 0.322823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53058.7 LOAD: AVG 0.300705 MAX 0.322823 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53058.7 LOAD: AVG 0.300705 MAX 0.318191 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53058.7 LDB: =============== DONE WITH MIGRATION ================ 53058.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47089000 -164.185 348.074 -2.64019 348.074 403.581 -119.163 -2.64019 -119.163 -559.77 GPRESSURE: 47089000 -159.054 497.088 -5.73532 230.876 229.033 -6.0788 -27.2845 31.9183 -348.294 PRESSAVG: 47089000 -11.4636 32.8481 -11.6097 32.8481 23.3598 46.436 -11.6097 46.436 20.764 GPRESSAVG: 47089000 -10.0535 33.5704 -13.736 33.049 20.9932 45.2487 -9.46639 45.5445 21.4368 TIMING: 47089000 CPU: 53060.9, 0.008988/step Wall: 53060.9, 0.008988/step, 7.2678 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47089000 1851.9001 10419.6476 6893.4079 80.8233 -67843.4605 -746.2581 0.0000 0.0000 22090.4146 -27253.5251 312.1708 -49343.9397 -27077.9310 309.5311 -106.7917 -92.7717 309877.0293 10.8867 10.7922 PRESSURE: 47089500 -209.672 74.5559 265.806 74.5559 208.018 -9.72434 265.806 -9.72434 288.789 GPRESSURE: 47089500 -226.848 135.441 185.01 -28.8974 234.083 157.606 282.577 -22.5128 306.463 PRESSAVG: 47089500 -30.2288 -22.6534 -29.3581 -22.6534 54.5507 20.864 -29.3581 20.864 36.5879 GPRESSAVG: 47089500 -30.6619 -21.8228 -28.5568 -23.9329 56.0304 20.4721 -30.2639 20.1904 34.2003 TIMING: 47089500 CPU: 53065.3, 0.00891615/step Wall: 53065.3, 0.00891615/step, 7.20846 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47089500 1895.1910 10360.5848 6885.6383 84.8766 -67788.2264 -641.5569 0.0000 0.0000 21990.3363 -27213.1563 310.7565 -49203.4926 -27035.0673 310.7444 95.7115 104.5661 309747.9180 20.3033 19.8562 PRESSURE: 47090000 -282.468 30.3553 -11.9165 30.3553 -55.2578 -88.4178 -11.9165 -88.4178 -32.2136 GPRESSURE: 47090000 -229.538 -18.4854 -127.907 177.597 -111.917 -105.377 -43.0862 -150.333 3.96976 PRESSAVG: 47090000 2.08349 -16.8606 30.1722 -16.8606 41.2285 66.0706 30.1722 66.0706 -8.95978 GPRESSAVG: 47090000 2.12038 -19.0585 29.3867 -13.8496 41.048 68.0362 29.0196 65.1785 -9.95239 TIMING: 47090000 CPU: 53069.8, 0.00888981/step Wall: 53069.8, 0.00888981/step, 7.18593 hours remaining, 3762.992188 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: 47090000 1902.2611 10271.9611 6840.0234 91.0586 -67916.9103 -574.0428 0.0000 0.0000 21961.5102 -27424.1389 310.3492 -49385.6491 -27242.5558 310.2429 -123.3131 -112.4952 310335.6379 11.4507 11.0720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47090000 WRITING COORDINATES TO DCD FILE AT STEP 47090000 WRITING COORDINATES TO RESTART FILE AT STEP 47090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47090000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 53072.6 LDB: ============== END OF LOAD BALANCING =============== 53072.6 LDB: =============== DONE WITH MIGRATION ================ 53072.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53073 LDB: Largest compute 114 load 0.038422 is 12.8% of average load 0.301332 LDB: Average compute 0.011344 is 3.8% of average load 0.301332 LDB: TIME 53073 LOAD: AVG 0.301332 MAX 0.322453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53073 LOAD: AVG 0.301332 MAX 0.322453 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53073 LOAD: AVG 0.301332 MAX 0.319245 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53073 LDB: =============== DONE WITH MIGRATION ================ 53073 Info: useSync: 1 useProxySync: 0 PRESSURE: 47090500 250.867 8.89492 -102.575 8.89492 247.447 -496.013 -102.575 -496.013 601.657 GPRESSURE: 47090500 210.798 -57.4697 36.4484 148.797 366.671 -444.513 -51.6838 -571.673 569.75 PRESSAVG: 47090500 -29.9377 52.4052 43.0779 52.4052 7.79214 1.39497 43.0779 1.39497 -4.7004 GPRESSAVG: 47090500 -28.5282 52.1513 42.8502 50.9437 7.5904 3.13848 44.2552 0.184043 -5.61099 TIMING: 47090500 CPU: 53074.2, 0.0089344/step Wall: 53074.2, 0.0089344/step, 7.22073 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47090500 1840.8866 10253.6023 6826.4482 82.1935 -68014.3416 -527.7349 0.0000 0.0000 21897.3297 -27641.6161 309.4422 -49538.9458 -27461.9480 309.0724 366.6572 382.4066 309924.6602 -8.9487 -8.8496 PRESSURE: 47091000 395.689 -18.0109 -194.485 -18.0109 156.565 261.112 -194.485 261.112 214.454 GPRESSURE: 47091000 431.063 -155.437 -285.974 -93.56 202.84 261.158 -18.206 352.629 192.813 PRESSAVG: 47091000 -26.7755 -23.8591 18.7763 -23.8591 37.5891 41.1362 18.7763 41.1362 22.9548 GPRESSAVG: 47091000 -25.0906 -21.8067 19.4952 -26.7236 36.9239 39.6692 19.2214 42.4675 21.5307 TIMING: 47091000 CPU: 53078.7, 0.00900491/step Wall: 53078.7, 0.00900491/step, 7.27646 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47091000 1902.3472 10349.9766 6853.7892 73.1661 -67820.0443 -573.6159 0.0000 0.0000 21804.2732 -27410.1080 308.1272 -49214.3812 -27245.5384 309.6235 255.5692 275.5718 310425.2530 11.2561 11.1213 PRESSURE: 47091500 660.877 -79.5314 268.626 -79.5314 236.591 -29.167 268.626 -29.167 -248.749 GPRESSURE: 47091500 632.971 -222.038 259.189 11.1071 148.986 -13.1647 210.194 -96.9378 -127.992 PRESSAVG: 47091500 -25.4166 44.1251 45.2401 44.1251 21.335 57.1005 45.2401 57.1005 5.35164 GPRESSAVG: 47091500 -26.2483 45.8427 45.6432 45.0945 19.9451 58.8791 43.1026 56.292 6.44868 TIMING: 47091500 CPU: 53083.2, 0.00900775/step Wall: 53083.2, 0.00900775/step, 7.27751 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47091500 1912.4629 10304.5828 6827.9607 79.8342 -67894.5133 -565.2210 0.0000 0.0000 22052.2964 -27282.5974 311.6321 -49334.8938 -27105.7268 310.4692 216.2396 217.9883 309463.0865 0.4234 0.0485 LDB: ============= START OF LOAD BALANCING ============== 53087 LDB: ============== END OF LOAD BALANCING =============== 53087 LDB: =============== DONE WITH MIGRATION ================ 53087 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53087.3 LDB: Largest compute 280 load 0.038617 is 12.9% of average load 0.299975 LDB: Average compute 0.011343 is 3.8% of average load 0.299975 LDB: TIME 53087.4 LOAD: AVG 0.299975 MAX 0.323483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53087.4 LOAD: AVG 0.299975 MAX 0.323483 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53087.4 LOAD: AVG 0.299975 MAX 0.317557 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53087.4 LDB: =============== DONE WITH MIGRATION ================ 53087.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47092000 463.418 -306.989 -28.8847 -306.989 8.33512 63.5091 -28.8847 63.5091 369.38 GPRESSURE: 47092000 494.449 -236.675 30.5336 -244.686 134.729 157.442 -214.666 -103.548 327.739 PRESSAVG: 47092000 -11.4798 3.95346 69.4017 3.95346 -13.9443 -14.805 69.4017 -14.805 28.0538 GPRESSAVG: 47092000 -13.4752 5.33506 69.3807 2.54988 -13.9889 -14.8059 69.9196 -14.8076 27.8874 TIMING: 47092000 CPU: 53087.7, 0.00899971/step Wall: 53087.7, 0.00899971/step, 7.26976 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47092000 1834.5476 10420.8544 6866.3410 87.3794 -67676.1369 -593.8143 0.0000 0.0000 21975.0283 -27085.8006 310.5402 -49060.8289 -26914.6230 311.2503 280.3775 318.9722 309819.5214 0.8765 0.1411 PRESSURE: 47092500 55.4588 -72.705 365.638 -72.705 243.731 -278.026 365.638 -278.026 308.801 GPRESSURE: 47092500 113.819 -115.394 260.815 -107.707 438.564 -66.4656 483.431 -296.625 158.041 PRESSAVG: 47092500 -56.1229 -4.6378 37.3136 -4.6378 72.4928 -66.4762 37.3136 -66.4762 -17.693 GPRESSAVG: 47092500 -55.1706 -6.08326 37.2486 -5.2565 72.5835 -64.7215 36.9126 -64.3954 -17.9335 TIMING: 47092500 CPU: 53092.2, 0.00884625/step Wall: 53092.2, 0.00884626/step, 7.14458 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47092500 1818.2852 10395.4524 6891.6774 87.6802 -67530.0119 -657.3463 0.0000 0.0000 21974.9623 -27019.3008 310.5393 -48994.2632 -26844.7392 310.7665 202.6636 236.8080 310487.8932 -0.4410 -0.1736 PRESSURE: 47093000 -187.022 332.624 -48.6673 332.624 -200.712 -173.583 -48.6673 -173.583 -139.251 GPRESSURE: 47093000 -98.3332 150.968 66.9316 179.676 -237.479 3.79036 -208.751 -128.238 -62.4241 PRESSAVG: 47093000 -4.69856 39.8754 65.9155 39.8754 21.2073 9.47406 65.9155 9.47406 22.5304 GPRESSAVG: 47093000 -4.18148 40.9481 65.7661 43.0819 20.5817 8.49827 64.4493 11.9432 22.5496 TIMING: 47093000 CPU: 53096.6, 0.0089367/step Wall: 53096.6, 0.0089367/step, 7.21638 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47093000 1897.6521 10326.6710 6802.2246 81.6521 -67284.2469 -846.1991 0.0000 0.0000 22091.6518 -26930.5945 312.1883 -49022.2463 -26745.4355 312.1847 -175.6614 -132.7456 311319.1459 13.0130 12.9833 LDB: ============= START OF LOAD BALANCING ============== 53101.3 LDB: ============== END OF LOAD BALANCING =============== 53101.3 LDB: =============== DONE WITH MIGRATION ================ 53101.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53101.6 LDB: Largest compute 113 load 0.037757 is 12.5% of average load 0.301202 LDB: Average compute 0.011387 is 3.8% of average load 0.301202 LDB: TIME 53101.6 LOAD: AVG 0.301202 MAX 0.32836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53101.6 LOAD: AVG 0.301202 MAX 0.32836 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53101.6 LOAD: AVG 0.301202 MAX 0.318895 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53101.6 LDB: =============== DONE WITH MIGRATION ================ 53101.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47093500 -163.7 -341.531 42.7901 -341.531 405.492 114.068 42.7901 114.068 107.377 GPRESSURE: 47093500 -10.4107 -321.451 -50.0817 -256.772 327.111 229.9 245.163 43.1383 54.4018 PRESSAVG: 47093500 28.5031 9.18261 23.3338 9.18261 -13.1864 -20.9213 23.3338 -20.9213 31.3486 GPRESSAVG: 47093500 27.0502 10.6255 20.6336 6.40432 -12.2452 -22.9549 25.5188 -19.6413 31.3899 TIMING: 47093500 CPU: 53101.1, 0.00900919/step Wall: 53101.1, 0.00900919/step, 7.27367 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47093500 1848.7243 10355.5824 6843.5271 66.3379 -67865.0076 -497.1419 0.0000 0.0000 21868.8333 -27379.1445 309.0395 -49247.9778 -27212.9742 311.2567 116.3894 123.7009 310090.0323 15.5551 15.3983 PRESSURE: 47094000 -388.916 81.4191 -124.259 81.4191 117.477 -104.684 -124.259 -104.684 25.6959 GPRESSURE: 47094000 -63.0442 -263.666 -116.593 117.715 -270.225 -298.347 -49.9067 -112.415 83.9709 PRESSAVG: 47094000 -19.1364 38.3696 5.8801 38.3696 -37.2408 8.30274 5.8801 8.30274 -4.88901 GPRESSAVG: 47094000 -19.9351 38.2351 7.31157 37.4442 -38.1814 6.62129 6.39693 11.2828 -4.2387 TIMING: 47094000 CPU: 53105.6, 0.00902448/step Wall: 53105.6, 0.00902448/step, 7.28476 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47094000 1880.0387 10429.7262 6820.5234 82.1876 -67904.0872 -696.4718 0.0000 0.0000 21908.5841 -27479.4991 309.6013 -49388.0832 -27312.6756 309.4037 -81.9144 -83.0996 310686.4126 -20.4221 -20.7851 PRESSURE: 47094500 -13.1116 109.753 72.7608 109.753 128.035 -168.071 72.7608 -168.071 67.4276 GPRESSURE: 47094500 -93.6496 16.5484 -158.207 185.441 188.56 -81.6726 73.9798 -307.661 93.1506 PRESSAVG: 47094500 -57.4842 1.6379 -16.3412 1.6379 41.7027 -23.8254 -16.3412 -23.8254 39.9119 GPRESSAVG: 47094500 -57.7134 1.63076 -20.1353 3.58908 43.8829 -24.2721 -15.4555 -24.546 38.9139 TIMING: 47094500 CPU: 53110.1, 0.00901535/step Wall: 53110.1, 0.00901535/step, 7.27614 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47094500 1873.2575 10407.7127 6817.5296 71.2208 -68034.6237 -469.2929 0.0000 0.0000 21839.9628 -27494.2332 308.6315 -49334.1960 -27327.3684 310.6589 60.7838 62.6871 311230.8145 8.0435 8.3612 LDB: ============= START OF LOAD BALANCING ============== 53115.7 LDB: ============== END OF LOAD BALANCING =============== 53115.7 LDB: =============== DONE WITH MIGRATION ================ 53115.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53116.1 LDB: Largest compute 2543 load 0.036853 is 12.2% of average load 0.301659 LDB: Average compute 0.011410 is 3.8% of average load 0.301659 LDB: TIME 53116.1 LOAD: AVG 0.301659 MAX 0.332944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53116.1 LOAD: AVG 0.301659 MAX 0.332944 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53116.1 LOAD: AVG 0.301659 MAX 0.319586 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53116.1 LDB: =============== DONE WITH MIGRATION ================ 53116.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47095000 WRITING COORDINATES TO RESTART FILE AT STEP 47095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47095000 -415.069 203.008 372.884 203.008 -271.068 -399.909 372.884 -399.909 15.2053 GPRESSURE: 47095000 -337.21 283.9 532.756 154.383 -253.56 -164.824 276.097 -207.12 57.0656 PRESSAVG: 47095000 -6.45399 73.0615 -16.6702 73.0615 64.5073 -38.9949 -16.6702 -38.9949 -3.90302 GPRESSAVG: 47095000 -5.70555 73.7416 -15.3221 73.8724 63.8033 -37.9942 -16.0573 -36.9344 -3.23884 TIMING: 47095000 CPU: 53114.7, 0.00909171/step Wall: 53114.7, 0.00909171/step, 7.3365 hours remaining, 3762.992188 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: 47095000 1891.1830 10350.6774 6828.7756 90.6967 -67947.0276 -549.1778 0.0000 0.0000 21828.2372 -27506.6356 308.4658 -49334.8728 -27335.0304 309.4269 -223.6439 -177.9017 309726.8981 18.0501 18.2863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47095000 PRESSURE: 47095500 -102.033 -171.024 -512.453 -171.024 -656.281 236.499 -512.453 236.499 326.306 GPRESSURE: 47095500 -162.976 -46.0407 -472.907 -11.831 -521.084 204.815 -353.071 259.848 296.448 PRESSAVG: 47095500 31.7363 19.1189 -78.5691 19.1189 15.4571 -12.0256 -78.5691 -12.0256 1.16551 GPRESSAVG: 47095500 31.1433 20.8491 -79.1685 20.4771 17.8182 -13.0074 -79.8249 -14.0083 1.68437 TIMING: 47095500 CPU: 53119.2, 0.00896652/step Wall: 53119.2, 0.00896652/step, 7.23424 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47095500 1896.1835 10487.0665 6785.8382 81.3972 -67700.9889 -685.9510 0.0000 0.0000 21847.0102 -27289.4443 308.7311 -49136.4545 -27130.4653 309.5602 -144.0030 -129.2041 309921.9512 16.1197 16.8820 PRESSURE: 47096000 -94.3511 216.336 -405.695 216.336 51.7111 170.818 -405.695 170.818 -448.429 GPRESSURE: 47096000 47.727 257.201 -295.159 336.197 -74.1324 228.414 -253.985 -36.0718 -430.123 PRESSAVG: 47096000 -74.4918 52.2029 -101.627 52.2029 44.7001 -42.5259 -101.627 -42.5259 5.45289 GPRESSAVG: 47096000 -72.0815 52.1028 -103.889 51.3931 42.482 -43.0249 -102.525 -43.7002 6.66928 TIMING: 47096000 CPU: 53123.6, 0.0089449/step Wall: 53123.6, 0.0089449/step, 7.21555 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47096000 1849.0066 10320.7437 6847.1926 84.0134 -67862.1631 -693.8120 0.0000 0.0000 22047.3060 -27407.7129 311.5616 -49455.0189 -27232.0778 309.4805 -163.6897 -152.1762 309814.6756 -8.1129 -7.6434 PRESSURE: 47096500 213.17 -83.7111 509.984 -83.7111 216.647 191.869 509.984 191.869 -162.154 GPRESSURE: 47096500 150.566 -137.547 398.022 87.6169 359.499 170.276 534.814 35.8163 -178.801 PRESSAVG: 47096500 13.7827 66.941 -58.4871 66.941 36.3046 54.9645 -58.4871 54.9645 5.05904 GPRESSAVG: 47096500 12.5612 69.4081 -58.3372 69.4248 36.9394 54.6756 -58.5941 52.789 5.04605 TIMING: 47096500 CPU: 53128.1, 0.00898473/step Wall: 53128.1, 0.00898473/step, 7.24643 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47096500 1858.1836 10245.6873 6844.7625 82.6384 -67902.5182 -668.9813 0.0000 0.0000 21968.7935 -27571.4342 310.4521 -49540.2277 -27393.4242 309.8350 89.2213 110.4215 308964.7704 18.3821 18.1822 LDB: ============= START OF LOAD BALANCING ============== 53130.1 LDB: ============== END OF LOAD BALANCING =============== 53130.1 LDB: =============== DONE WITH MIGRATION ================ 53130.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53130.5 LDB: Largest compute 136 load 0.038589 is 12.8% of average load 0.302151 LDB: Average compute 0.011406 is 3.8% of average load 0.302151 LDB: TIME 53130.5 LOAD: AVG 0.302151 MAX 0.327769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53130.5 LOAD: AVG 0.302151 MAX 0.327769 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53130.5 LOAD: AVG 0.302151 MAX 0.319242 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53130.5 LDB: =============== DONE WITH MIGRATION ================ 53130.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47097000 70.8733 -241.261 -79.361 -241.261 -266.108 73.995 -79.361 73.995 -433.005 GPRESSURE: 47097000 114.459 -183.847 -79.4529 -285.674 -152.785 -120.329 130.432 153.686 -471.722 PRESSAVG: 47097000 -63.652 25.4968 -77.4716 25.4968 81.1857 -76.7645 -77.4716 -76.7645 -6.59872 GPRESSAVG: 47097000 -61.5322 25.6135 -77.1888 26.0886 82.3386 -77.8308 -78.0166 -73.0972 -5.85543 TIMING: 47097000 CPU: 53132.6, 0.0090066/step Wall: 53132.6, 0.0090066/step, 7.26282 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47097000 1821.1664 10306.3877 6854.4441 89.2602 -67898.1974 -696.2522 0.0000 0.0000 21729.5905 -27793.6007 307.0718 -49523.1912 -27626.5050 309.3751 -209.4133 -170.0159 310150.9432 3.6450 4.9837 PRESSURE: 47097500 616.842 -9.72319 37.7989 -9.72319 80.227 -177.946 37.7989 -177.946 339.594 GPRESSURE: 47097500 456.245 33.1305 46.5319 -132.938 240.396 -110.758 -84.9784 -289.181 412.333 PRESSAVG: 47097500 18.8439 25.1864 50.9272 25.1864 29.5053 -42.7647 50.9272 -42.7647 29.7713 GPRESSAVG: 47097500 20.0876 25.8707 50.3038 24.7 31.3511 -42.001 52.2285 -42.904 28.9829 TIMING: 47097500 CPU: 53137.1, 0.00891692/step Wall: 53137.1, 0.00891692/step, 7.18927 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47097500 1836.7678 10374.4586 6856.2939 81.3239 -67968.9680 -556.0768 0.0000 0.0000 21858.2596 -27517.9410 308.8901 -49376.2005 -27342.0061 309.0791 345.5543 369.6577 309981.1727 26.0402 26.8072 PRESSURE: 47098000 408.142 107.399 92.589 107.399 -162.123 115.147 92.589 115.147 -483.602 GPRESSURE: 47098000 270.631 105.019 -139.897 29.7012 -162.822 115.182 49.0664 324.955 -336.915 PRESSAVG: 47098000 10.7073 -38.023 15.0894 -38.023 42.2438 16.7611 15.0894 16.7611 4.66653 GPRESSAVG: 47098000 10.043 -38.6122 14.3917 -38.0981 41.8819 16.5763 14.4113 15.1019 2.85781 TIMING: 47098000 CPU: 53141.5, 0.0088507/step Wall: 53141.5, 0.0088507/step, 7.13465 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47098000 1858.5407 10282.7156 6878.9951 81.1391 -68094.0896 -460.3301 0.0000 0.0000 21875.3821 -27577.6471 309.1321 -49453.0292 -27414.4914 309.3571 -79.1940 -76.3684 309815.3034 19.2059 18.2609 LDB: ============= START OF LOAD BALANCING ============== 53144.4 LDB: ============== END OF LOAD BALANCING =============== 53144.4 LDB: =============== DONE WITH MIGRATION ================ 53144.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53144.7 LDB: Largest compute 84 load 0.039845 is 13.2% of average load 0.301461 LDB: Average compute 0.011391 is 3.8% of average load 0.301461 LDB: TIME 53144.7 LOAD: AVG 0.301461 MAX 0.322686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53144.7 LOAD: AVG 0.301461 MAX 0.322686 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53144.7 LOAD: AVG 0.301461 MAX 0.319143 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53144.7 LDB: =============== DONE WITH MIGRATION ================ 53144.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47098500 262.899 -215.833 -53.3955 -215.833 279.369 222.436 -53.3955 222.436 -286.854 GPRESSURE: 47098500 234.596 -169.481 -252.279 -131.949 214.172 143.509 33.6401 144.983 -197.566 PRESSAVG: 47098500 58.3645 53.3745 42.2364 53.3745 -23.7996 -10.3169 42.2364 -10.3169 5.12202 GPRESSAVG: 47098500 56.865 53.4524 43.7599 51.9207 -26.1753 -9.8025 41.7443 -9.97214 4.00561 TIMING: 47098500 CPU: 53146, 0.00893831/step Wall: 53146, 0.00893831/step, 7.20403 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47098500 1844.6184 10343.4247 6815.6855 85.3546 -67924.0909 -670.6767 0.0000 0.0000 22069.0626 -27436.6219 311.8691 -49505.6844 -27264.7837 309.5129 85.1380 83.7336 311094.6927 13.2290 11.5651 PRESSURE: 47099000 -41.5204 259.131 -6.62981 259.131 -1135.03 132.787 -6.62981 132.787 -448.345 GPRESSURE: 47099000 34.2207 281.129 -129.666 383.707 -1114.63 220.933 7.23606 122.235 -498.838 PRESSAVG: 47099000 -27.6714 92.7587 47.2772 92.7587 -34.7224 -53.3932 47.2772 -53.3932 -21.2341 GPRESSAVG: 47099000 -28.4233 90.6667 46.2183 91.8622 -34.3603 -52.2906 48.0097 -53.3768 -18.5228 TIMING: 47099000 CPU: 53150.4, 0.00883206/step Wall: 53150.4, 0.00883206/step, 7.11717 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47099000 1868.8436 10384.8852 6851.8978 80.6254 -67825.9005 -765.0198 0.0000 0.0000 21916.2654 -27488.4030 309.7098 -49404.6684 -27322.2308 310.5962 -541.6326 -526.4151 310436.9863 -27.8760 -27.1021 PRESSURE: 47099500 -987.041 59.5536 400.339 59.5536 307.274 45.994 400.339 45.994 -54.9601 GPRESSURE: 47099500 -895.502 120.914 380.525 -114.45 209.006 112.381 445.816 215.695 8.08855 PRESSAVG: 47099500 -84.5854 71.1678 20.1905 71.1678 -0.334 32.9407 20.1905 32.9407 7.48526 GPRESSAVG: 47099500 -83.4129 72.3206 20.1405 67.0576 1.53653 33.8859 21.4483 33.2877 7.48628 TIMING: 47099500 CPU: 53154.9, 0.0089087/step Wall: 53154.9, 0.0089087/step, 7.17769 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47099500 1880.1134 10293.1441 6865.7317 101.3402 -67689.8078 -801.5701 0.0000 0.0000 22005.1569 -27345.8916 310.9660 -49351.0485 -27174.4661 310.0337 -244.9092 -226.1360 310293.2427 -25.8114 -24.7967 LDB: ============= START OF LOAD BALANCING ============== 53158.6 LDB: ============== END OF LOAD BALANCING =============== 53158.6 LDB: =============== DONE WITH MIGRATION ================ 53158.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53158.9 LDB: Largest compute 2484 load 0.038546 is 12.8% of average load 0.301132 LDB: Average compute 0.011405 is 3.8% of average load 0.301132 LDB: TIME 53158.9 LOAD: AVG 0.301132 MAX 0.325268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53159 LOAD: AVG 0.301132 MAX 0.325268 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53159 LOAD: AVG 0.301132 MAX 0.318945 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53159 LDB: =============== DONE WITH MIGRATION ================ 53159 Info: useSync: 1 useProxySync: 0 PRESSURE: 47100000 142.351 -95.5882 -376.253 -95.5882 617.801 -98.4633 -376.253 -98.4633 717.87 GPRESSURE: 47100000 343.318 -8.32241 -296.031 -80.6798 542.365 -193.871 -195.216 -102.225 632.28 PRESSAVG: 47100000 63.6007 49.8152 49.3772 49.8152 -20.679 17.0485 49.3772 17.0485 19.4549 GPRESSAVG: 47100000 63.719 49.9244 48.4539 51.2671 -22.0991 16.7379 47.6628 17.3197 21.2389 TIMING: 47100000 CPU: 53159.3, 0.00890304/step Wall: 53159.3, 0.00890304/step, 7.17189 hours remaining, 3762.992188 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: 47100000 1852.1642 10239.0347 6831.3725 77.5848 -67712.9007 -557.7639 0.0000 0.0000 22000.4089 -27270.0996 310.8989 -49270.5085 -27102.3373 310.2859 492.6740 505.9879 310333.2186 20.7922 20.9529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47100000 WRITING COORDINATES TO DCD FILE AT STEP 47100000 WRITING COORDINATES TO RESTART FILE AT STEP 47100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47100500 -444.163 69.9512 321.694 69.9512 146.133 133.165 321.694 133.165 217.071 GPRESSURE: 47100500 -465.581 140.689 281.119 140.559 61.8919 52.9579 338.039 -48.4845 381.367 PRESSAVG: 47100500 -3.94908 -16.8495 29.6835 -16.8495 53.5735 15.4989 29.6835 15.4989 -12.6385 GPRESSAVG: 47100500 -4.59084 -17.5798 30.1929 -14.9341 54.2894 17.1401 30.1164 13.8922 -10.5497 TIMING: 47100500 CPU: 53163.8, 0.00896706/step Wall: 53163.8, 0.00896706/step, 7.22222 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47100500 1898.1455 10237.4848 6857.4955 85.5633 -67949.1635 -573.2651 0.0000 0.0000 21908.0610 -27535.6784 309.5939 -49443.7395 -27359.5467 310.3333 -26.9863 -7.4406 310186.5395 12.3286 13.0496 PRESSURE: 47101000 -383.893 -276.003 -203.046 -276.003 306.489 75.9046 -203.046 75.9046 -36.8436 GPRESSURE: 47101000 -147.001 -364.836 -282.691 -83.0271 220.642 -110.094 -190.96 141.509 -177.692 PRESSAVG: 47101000 49.6127 56.8329 17.754 56.8329 -0.400357 -4.43512 17.754 -4.43512 4.91127 GPRESSAVG: 47101000 50.3287 56.402 16.0474 57.188 1.28997 -6.16896 17.7266 -2.39658 5.69293 TIMING: 47101000 CPU: 53168.3, 0.00893681/step Wall: 53168.3, 0.00893681/step, 7.19662 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47101000 1829.3725 10289.7218 6797.2352 85.5371 -67790.6262 -700.6882 0.0000 0.0000 21955.4091 -27534.0388 310.2630 -49489.4479 -27359.9547 309.3563 -38.0825 -34.6838 310816.2610 18.0412 19.1039 LDB: ============= START OF LOAD BALANCING ============== 53172.9 LDB: ============== END OF LOAD BALANCING =============== 53172.9 LDB: =============== DONE WITH MIGRATION ================ 53172.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53173.3 LDB: Largest compute 280 load 0.039068 is 12.9% of average load 0.302362 LDB: Average compute 0.011370 is 3.8% of average load 0.302362 LDB: TIME 53173.3 LOAD: AVG 0.302362 MAX 0.333607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53173.3 LOAD: AVG 0.302362 MAX 0.333607 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53173.3 LOAD: AVG 0.302362 MAX 0.320356 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53173.3 LDB: =============== DONE WITH MIGRATION ================ 53173.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47101500 -485.341 -2.42364 -442.032 -2.42364 -57.5762 71.806 -442.032 71.806 -259.192 GPRESSURE: 47101500 -444.818 -9.18916 -628.213 -72.4796 10.7887 169.724 -359.05 117.058 -390.994 PRESSAVG: 47101500 -3.09345 69.5116 30.1884 69.5116 -22.5542 -73.6235 30.1884 -73.6235 -9.28538 GPRESSAVG: 47101500 -1.92313 68.3168 30.0449 70.2025 -24.2257 -72.9944 29.7237 -73.8376 -10.4208 TIMING: 47101500 CPU: 53172.8, 0.00896634/step Wall: 53172.8, 0.00896634/step, 7.21915 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47101500 1881.7686 10370.5900 6887.0717 81.5072 -67769.7067 -737.6856 0.0000 0.0000 22019.2825 -27267.1723 311.1656 -49286.4548 -27095.1787 309.9715 -267.3699 -275.0080 310668.4793 -11.6443 -12.1899 PRESSURE: 47102000 190.846 87.5968 245.929 87.5968 88.4864 -206.338 245.929 -206.338 396.997 GPRESSURE: 47102000 488.492 209.762 117.113 -57.9138 67.6131 -301.628 307.371 -132.002 172.908 PRESSAVG: 47102000 10.3889 45.2205 76.0733 45.2205 19.61 -1.64447 76.0733 -1.64447 -5.11816 GPRESSAVG: 47102000 10.7314 45.3631 75.5209 47.7005 20.3837 -1.9542 77.7273 -3.09268 -5.6944 TIMING: 47102000 CPU: 53177.2, 0.00897978/step Wall: 53177.2, 0.00897978/step, 7.22872 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47102000 1845.3993 10272.0587 6871.8714 86.3067 -67693.3305 -665.6353 0.0000 0.0000 21884.9659 -27398.3638 309.2675 -49283.3297 -27219.3509 310.2227 225.4431 243.0041 310520.2586 8.2936 8.4736 PRESSURE: 47102500 -334.068 -322.474 93.0974 -322.474 274.671 -105.926 93.0974 -105.926 -631.34 GPRESSURE: 47102500 -194.491 -115.297 -18.4057 -273.526 179.058 1.53938 -74.0999 -67.9423 -566.392 PRESSAVG: 47102500 111.934 43.5061 -19.1669 43.5061 -66.9375 44.4098 -19.1669 44.4098 17.3006 GPRESSAVG: 47102500 112.609 42.7017 -17.6721 43.8544 -65.999 44.7339 -20.0311 45.157 17.9889 TIMING: 47102500 CPU: 53181.7, 0.0089295/step Wall: 53181.7, 0.0089295/step, 7.187 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47102500 1847.0884 10402.5398 6888.4251 75.8511 -67836.0745 -544.6584 0.0000 0.0000 21845.0560 -27321.7726 308.7035 -49166.8286 -27153.8419 310.8023 -230.2458 -193.9416 309769.1952 20.7658 21.5331 LDB: ============= START OF LOAD BALANCING ============== 53187.3 LDB: ============== END OF LOAD BALANCING =============== 53187.3 LDB: =============== DONE WITH MIGRATION ================ 53187.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53187.6 LDB: Largest compute 280 load 0.039906 is 13.2% of average load 0.301243 LDB: Average compute 0.011375 is 3.8% of average load 0.301243 LDB: TIME 53187.6 LOAD: AVG 0.301243 MAX 0.322953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53187.6 LOAD: AVG 0.301243 MAX 0.322953 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53187.6 LOAD: AVG 0.301243 MAX 0.319142 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53187.6 LDB: =============== DONE WITH MIGRATION ================ 53187.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47103000 550.5 464.188 -422.068 464.188 -22.9189 -335.915 -422.068 -335.915 -122.317 GPRESSURE: 47103000 479.363 494.096 -430.197 459.522 104.703 -348.102 -275.445 -247.796 -91.7469 PRESSAVG: 47103000 17.4119 22.634 -6.70915 22.634 -39.1035 -77.5568 -6.70915 -77.5568 -9.84806 GPRESSAVG: 47103000 16.961 22.379 -9.11412 23.2645 -39.499 -77.4519 -5.30262 -76.4293 -11.0275 TIMING: 47103000 CPU: 53186.2, 0.00903614/step Wall: 53186.2, 0.00903614/step, 7.27158 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47103000 1837.8592 10223.9618 6827.8649 78.6425 -67586.9635 -613.9834 0.0000 0.0000 21987.3359 -27245.2825 310.7141 -49232.6185 -27074.4857 310.2369 135.0879 164.1061 310857.7957 -10.5132 -11.1885 PRESSURE: 47103500 -306.822 -122.398 -49.4956 -122.398 380.878 -57.5622 -49.4956 -57.5622 328.395 GPRESSURE: 47103500 -225.373 16.3169 21.8574 -292.075 497.089 -82.345 24.0788 -130.586 192.948 PRESSAVG: 47103500 34.3818 13.0837 37.129 13.0837 16.6636 -0.271388 37.129 -0.271388 -10.2642 GPRESSAVG: 47103500 34.4433 11.6192 36.5282 12.7982 17.118 -1.70081 39.6625 0.471185 -9.31488 TIMING: 47103500 CPU: 53190.7, 0.00899451/step Wall: 53190.7, 0.00899451/step, 7.23683 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47103500 1829.5991 10502.9756 6843.0078 79.0702 -67712.9684 -657.7363 0.0000 0.0000 21857.8125 -27258.2395 308.8838 -49116.0520 -27096.6407 310.9891 134.1500 154.8880 309347.3509 13.5937 14.0821 PRESSURE: 47104000 564.561 278.752 -235.412 278.752 461.74 -91.3971 -235.412 -91.3971 883.068 GPRESSURE: 47104000 599.513 205.541 -321.408 33.1215 444.946 -104.436 -248.076 -135.122 973.174 PRESSAVG: 47104000 -1.2593 44.5696 33.2947 44.5696 -35.1227 8.50965 33.2947 8.50965 15.2316 GPRESSAVG: 47104000 -2.86828 42.1537 33.2826 43.7653 -35.7534 9.27739 32.4326 8.34214 15.124 TIMING: 47104000 CPU: 53195.2, 0.00897559/step Wall: 53195.2, 0.00897559/step, 7.22036 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47104000 1901.4903 10301.4854 6880.5080 84.2202 -67711.2243 -540.8014 0.0000 0.0000 21717.6934 -27366.6283 306.9037 -49084.3217 -27201.8811 310.4331 636.4564 672.5443 311574.5983 -7.0501 -7.8326 PRESSURE: 47104500 206.825 296.395 247.355 296.395 302.206 -159.517 247.355 -159.517 -441.141 GPRESSURE: 47104500 160.232 298.841 250.619 143.183 390.514 -239.077 255.694 -87.5337 -430.591 PRESSAVG: 47104500 8.75492 3.29027 9.42289 3.29027 -48.885 -32.0963 9.42289 -32.0963 12.5398 GPRESSAVG: 47104500 6.96258 2.62009 10.6211 3.60436 -48.9359 -34.2314 6.70154 -30.7617 13.2911 TIMING: 47104500 CPU: 53199.7, 0.00901151/step Wall: 53199.7, 0.00901151/step, 7.248 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47104500 1841.0135 10322.5780 6874.5999 82.8985 -67678.1278 -579.8611 0.0000 0.0000 21975.8290 -27161.0700 310.5515 -49136.8990 -26989.8411 309.7219 22.6302 40.0518 311017.8394 -9.1968 -9.5607 LDB: ============= START OF LOAD BALANCING ============== 53201.7 LDB: ============== END OF LOAD BALANCING =============== 53201.7 LDB: =============== DONE WITH MIGRATION ================ 53201.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53202 LDB: Largest compute 136 load 0.042503 is 14.1% of average load 0.300391 LDB: Average compute 0.011336 is 3.8% of average load 0.300391 LDB: TIME 53202 LOAD: AVG 0.300391 MAX 0.318982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53202 LOAD: AVG 0.300391 MAX 0.318982 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53202 LOAD: AVG 0.300391 MAX 0.318177 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53202 LDB: =============== DONE WITH MIGRATION ================ 53202 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47105000 WRITING COORDINATES TO RESTART FILE AT STEP 47105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47105000 -88.0221 193.51 -12.8053 193.51 -384.62 282.999 -12.8053 282.999 -365.63 GPRESSURE: 47105000 -144.408 162.252 -21.7801 248.216 -255.7 183.397 68.04 320.952 -330.309 PRESSAVG: 47105000 -82.4277 34.5786 32.1504 34.5786 51.7225 52.7674 32.1504 52.7674 -3.22146 GPRESSAVG: 47105000 -82.0553 34.5831 32.6342 33.2037 50.6327 54.6685 32.6585 48.9362 -3.27854 TIMING: 47105000 CPU: 53204.2, 0.00903807/step Wall: 53204.2, 0.00903807/step, 7.26811 hours remaining, 3762.992188 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: 47105000 1892.4057 10469.6255 6890.8515 80.8449 -67662.5220 -749.3930 0.0000 0.0000 21869.2721 -27208.9153 309.0457 -49078.1874 -27034.1690 311.5536 -279.4239 -243.4723 310422.5216 -11.3089 -11.5670 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47105000 PRESSURE: 47105500 21.2202 -332.721 439.251 -332.721 -747.037 -455.913 439.251 -455.913 -165.52 GPRESSURE: 47105500 26.0458 -399.403 458.88 -211.506 -680.875 -409.863 45.9882 -326.158 -104.125 PRESSAVG: 47105500 -35.6156 34.4405 72.3113 34.4405 48.9442 -29.5471 72.3113 -29.5471 -23.21 GPRESSAVG: 47105500 -35.537 34.8646 74.1545 33.7187 49.8767 -29.5224 69.5859 -30.0854 -22.3468 TIMING: 47105500 CPU: 53208.7, 0.00900914/step Wall: 53208.7, 0.00900914/step, 7.2436 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47105500 1876.5071 10430.3727 6844.0323 85.1926 -67740.0881 -679.5959 0.0000 0.0000 21821.1396 -27362.4397 308.3655 -49183.5793 -27188.0016 311.1188 -297.1124 -252.9847 310533.5538 -3.2938 -2.6690 PRESSURE: 47106000 -129.33 -145.904 61.9086 -145.904 463.668 271.226 61.9086 271.226 308.673 GPRESSURE: 47106000 -10.8587 -69.0267 182.489 -103.588 352.313 69.6687 109.629 311.288 313.339 PRESSAVG: 47106000 -90.1699 46.7593 -21.2931 46.7593 51.4998 -22.7832 -21.2931 -22.7832 -19.3393 GPRESSAVG: 47106000 -91.8086 46.0089 -22.1654 46.8217 52.3501 -23.5358 -22.0294 -21.0173 -20.3215 TIMING: 47106000 CPU: 53213.2, 0.00896011/step Wall: 53213.2, 0.0089601/step, 7.20293 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47106000 1869.7857 10375.1872 6822.5262 78.9582 -67873.9083 -554.4178 0.0000 0.0000 21852.9250 -27428.9438 308.8147 -49281.8689 -27267.1918 309.8927 214.3372 218.2644 310494.6042 -19.3365 -19.9267 LDB: ============= START OF LOAD BALANCING ============== 53216.1 LDB: ============== END OF LOAD BALANCING =============== 53216.1 LDB: =============== DONE WITH MIGRATION ================ 53216.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53216.4 LDB: Largest compute 2543 load 0.038292 is 12.6% of average load 0.302713 LDB: Average compute 0.011418 is 3.8% of average load 0.302713 LDB: TIME 53216.4 LOAD: AVG 0.302713 MAX 0.325881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53216.4 LOAD: AVG 0.302713 MAX 0.325881 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53216.4 LOAD: AVG 0.302713 MAX 0.320486 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53216.4 LDB: =============== DONE WITH MIGRATION ================ 53216.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47106500 38.9421 317.037 -133.751 317.037 -238.561 -377.008 -133.751 -377.008 -352.407 GPRESSURE: 47106500 7.42956 64.6299 -150.56 341.505 -151.044 -336.917 16.7628 -412.639 -410.621 PRESSAVG: 47106500 -25.4885 -48.4196 9.3506 -48.4196 27.8379 -17.2683 9.3506 -17.2683 4.47539 GPRESSAVG: 47106500 -26.6092 -49.0566 9.79111 -49.9602 28.5857 -16.0834 9.22505 -17.4283 5.52231 TIMING: 47106500 CPU: 53217.7, 0.00900326/step Wall: 53217.7, 0.00900326/step, 7.23637 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47106500 1856.7507 10401.7706 6878.0943 78.2239 -67807.6031 -613.7847 0.0000 0.0000 21859.2215 -27347.3267 308.9037 -49206.5482 -27179.1168 310.0708 -184.0088 -184.7451 311172.1715 2.2749 2.4996 PRESSURE: 47107000 -615.913 569.32 485.704 569.32 125.784 -66.6241 485.704 -66.6241 -684.875 GPRESSURE: 47107000 -572.878 674.118 523.52 575.435 94.4784 -180.962 360.207 -51.8551 -619.35 PRESSAVG: 47107000 -19.4794 5.15707 44.4651 5.15707 -20.3343 -36.7145 44.4651 -36.7145 15.1196 GPRESSAVG: 47107000 -18.7449 4.59525 45.7797 4.70998 -19.6935 -35.9586 44.1547 -39.2369 15.5468 TIMING: 47107000 CPU: 53222.2, 0.00894523/step Wall: 53222.2, 0.00894523/step, 7.18848 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47107000 1817.8672 10351.4986 6845.2405 79.6600 -67959.4164 -599.3910 0.0000 0.0000 21908.1070 -27556.4341 309.5945 -49464.5411 -27379.9927 309.9478 -391.6680 -365.9165 309061.5038 -8.2314 -7.6306 PRESSURE: 47107500 -19.6419 -239.623 332.393 -239.623 -602.047 -121.629 332.393 -121.629 12.1286 GPRESSURE: 47107500 -43.6132 -208.619 160.846 -245.12 -508.149 -63.046 366.956 -197.627 32.927 PRESSAVG: 47107500 17.8213 76.1192 10.4353 76.1192 -56.9843 -21.5566 10.4353 -21.5566 -25.6149 GPRESSAVG: 47107500 17.6062 75.2465 10.6683 77.5376 -57.5333 -22.5886 11.5625 -21.6303 -25.6361 TIMING: 47107500 CPU: 53226.6, 0.00888833/step Wall: 53226.6, 0.00888833/step, 7.14153 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47107500 1890.5580 10344.3045 6796.0184 76.3377 -67683.5136 -660.1066 0.0000 0.0000 21846.6756 -27389.7260 308.7264 -49236.4016 -27228.4346 309.3025 -203.1868 -172.9451 310973.1894 -21.5926 -21.8544 LDB: ============= START OF LOAD BALANCING ============== 53230.4 LDB: ============== END OF LOAD BALANCING =============== 53230.4 LDB: =============== DONE WITH MIGRATION ================ 53230.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53230.7 LDB: Largest compute 2543 load 0.037366 is 12.4% of average load 0.301046 LDB: Average compute 0.011333 is 3.8% of average load 0.301046 LDB: TIME 53230.7 LOAD: AVG 0.301046 MAX 0.327428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53230.7 LOAD: AVG 0.301046 MAX 0.327428 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53230.7 LOAD: AVG 0.301046 MAX 0.317776 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53230.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53230.7 PRESSURE: 47108000 -1045.53 127.9 58.7175 127.9 -517.845 438.286 58.7175 438.286 -153.754 GPRESSURE: 47108000 -926.287 314.329 -21.1641 85.354 -515.061 506.342 245.588 436.406 -207.322 PRESSAVG: 47108000 66.0052 4.05148 28.9727 4.05148 -54.1095 5.40092 28.9727 5.40092 23.6642 GPRESSAVG: 47108000 67.6533 4.34243 29.9683 3.41367 -53.6754 6.00733 30.0423 7.82413 23.2462 TIMING: 47108000 CPU: 53231.1, 0.00897153/step Wall: 53231.1, 0.00897153/step, 7.20713 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47108000 1860.1615 10420.1810 6841.1249 83.2991 -67408.8444 -964.8192 0.0000 0.0000 21921.6464 -27247.2507 309.7859 -49168.8970 -27085.9378 310.0330 -572.3749 -549.5569 311064.1212 11.8533 12.4080 PRESSURE: 47108500 -89.683 -3.99681 -6.07949 -3.99681 405.298 -10.3322 -6.07949 -10.3322 21.1898 GPRESSURE: 47108500 114.94 -2.90726 42.5316 63.4345 285.174 89.8198 6.87798 -332.038 -64.809 PRESSAVG: 47108500 14.1442 6.31209 0.0635645 6.31209 8.0279 -48.451 0.0635645 -48.451 31.7072 GPRESSAVG: 47108500 13.5497 5.65249 -3.29793 6.08266 7.90291 -49.0876 -0.513609 -50.2263 31.3078 TIMING: 47108500 CPU: 53235.6, 0.00895714/step Wall: 53235.6, 0.00895714/step, 7.19433 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47108500 1863.1823 10299.1246 6828.2953 89.2443 -68089.6202 -445.0048 0.0000 0.0000 21916.8257 -27537.9528 309.7177 -49454.7785 -27361.0422 309.6485 112.2684 111.7683 310063.3490 17.9597 17.5868 PRESSURE: 47109000 -85.1556 -146.021 -23.6914 -146.021 322.915 11.9491 -23.6914 11.9491 18.7694 GPRESSURE: 47109000 57.3717 4.61913 -24.6441 -190.99 301.412 41.0886 151.976 1.37252 -24.6357 PRESSAVG: 47109000 3.66087 79.5399 -41.7857 79.5399 -71.0357 -66.463 -41.7857 -66.463 17.3489 GPRESSAVG: 47109000 4.3301 79.7623 -41.2575 79.8231 -70.0725 -66.6092 -42.1143 -64.9922 18.1646 TIMING: 47109000 CPU: 53240.1, 0.0089909/step Wall: 53240.1, 0.0089909/step, 7.22019 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47109000 1927.2784 10333.0131 6805.3591 74.6307 -67781.5878 -495.7709 0.0000 0.0000 21828.6485 -27308.4289 308.4717 -49137.0774 -27132.4674 310.2884 85.5095 111.3826 310721.2785 -16.6753 -15.8593 LDB: ============= START OF LOAD BALANCING ============== 53244.7 LDB: ============== END OF LOAD BALANCING =============== 53244.7 LDB: =============== DONE WITH MIGRATION ================ 53244.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53245.1 LDB: Largest compute 280 load 0.039437 is 13.1% of average load 0.301486 LDB: Average compute 0.011365 is 3.8% of average load 0.301486 LDB: TIME 53245.1 LOAD: AVG 0.301486 MAX 0.320855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53245.1 LOAD: AVG 0.301486 MAX 0.320855 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53245.1 LOAD: AVG 0.301486 MAX 0.319255 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53245.1 LDB: =============== DONE WITH MIGRATION ================ 53245.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47109500 487.193 282.68 57.4974 282.68 56.1895 131.659 57.4974 131.659 362.848 GPRESSURE: 47109500 465.691 80.6816 170.811 261.989 114.837 18.2251 71.4787 188.608 377.93 PRESSAVG: 47109500 34.5231 13.7969 -26.0048 13.7969 -38.4325 -12.2201 -26.0048 -12.2201 16.2563 GPRESSAVG: 47109500 35.7489 13.927 -25.9141 10.2042 -39.6046 -10.5193 -27.0021 -13.6561 15.9664 TIMING: 47109500 CPU: 53244.6, 0.00895752/step Wall: 53244.6, 0.00895752/step, 7.19214 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47109500 1827.6030 10354.1777 6876.4784 82.4302 -68092.9267 -523.7863 0.0000 0.0000 22180.5935 -27295.4303 313.4452 -49476.0238 -27130.3357 310.5630 302.0770 319.4859 310379.0264 4.1156 4.0369 WRITING COORDINATES TO DCD FILE AT STEP 47110000 WRITING COORDINATES TO RESTART FILE AT STEP 47110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47110000 0.132126 -302.01 265.728 -302.01 1.08833 -131.265 265.728 -131.265 524.546 GPRESSURE: 47110000 4.25546 -190.188 185.888 -482.36 39.6845 -19.3236 186.936 -142.87 544.532 PRESSAVG: 47110000 3.0628 21.0139 -63.2349 21.0139 24.4158 -0.778775 -63.2349 -0.778775 23.5603 GPRESSAVG: 47110000 3.66668 19.723 -63.563 19.7629 24.6765 -0.6065 -62.1965 1.88712 23.0136 TIMING: 47110000 CPU: 53249.1, 0.00894433/step Wall: 53249.1, 0.00894433/step, 7.18031 hours remaining, 3762.992188 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: 47110000 1833.6253 10468.2826 6844.6429 82.0470 -68038.6157 -536.6459 0.0000 0.0000 22092.4317 -27254.2321 312.1993 -49346.6639 -27076.5299 310.5267 175.2554 196.1574 309959.5438 17.0130 17.1189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47110000 PRESSURE: 47110500 40.1485 303.228 -87.5273 303.228 87.2715 -524.001 -87.5273 -524.001 -232.411 GPRESSURE: 47110500 -66.5272 284.331 -58.5922 361.949 205.794 -528.016 -51.4063 -425.585 -243.135 PRESSAVG: 47110500 16.3706 63.4378 21.8951 63.4378 -18.0172 -19.4505 21.8951 -19.4505 -19.7729 GPRESSAVG: 47110500 16.293 62.517 20.2999 64.8364 -16.4444 -18.1663 20.6312 -20.2854 -20.4791 TIMING: 47110500 CPU: 53253.5, 0.00893584/step Wall: 53253.5, 0.00893584/step, 7.17225 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47110500 1888.8912 10417.2378 6816.7530 73.6316 -67485.6409 -868.7913 0.0000 0.0000 22050.8910 -27107.0276 311.6123 -49157.9186 -26931.2514 311.1188 -34.9971 -34.6225 310398.2612 -7.1398 -6.8768 LDB: ============= START OF LOAD BALANCING ============== 53259 LDB: ============== END OF LOAD BALANCING =============== 53259 LDB: =============== DONE WITH MIGRATION ================ 53259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53259.4 LDB: Largest compute 122 load 0.039062 is 12.9% of average load 0.301731 LDB: Average compute 0.011400 is 3.8% of average load 0.301731 LDB: TIME 53259.4 LOAD: AVG 0.301731 MAX 0.326281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53259.4 LOAD: AVG 0.301731 MAX 0.326281 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53259.4 LOAD: AVG 0.301731 MAX 0.319566 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53259.4 LDB: =============== DONE WITH MIGRATION ================ 53259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47111000 47.5591 41.8769 -78.2189 41.8769 -387.619 -240.224 -78.2189 -240.224 -515.812 GPRESSURE: 47111000 106.152 31.2521 -131.127 117.722 -393.754 -136.493 -96.0471 -223.041 -469.924 PRESSAVG: 47111000 -48.6732 -6.43782 -18.2756 -6.43782 56.8728 -4.33895 -18.2756 -4.33895 -4.41913 GPRESSAVG: 47111000 -49.3018 -5.27872 -16.1186 -6.64488 56.0278 -5.7113 -19.3955 -3.61202 -5.97651 TIMING: 47111000 CPU: 53258, 0.00898049/step Wall: 53258, 0.00898049/step, 7.20684 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47111000 1821.4087 10382.6899 6859.7647 84.7397 -67545.4468 -773.7301 0.0000 0.0000 21848.4545 -27322.1195 308.7515 -49170.5740 -27156.5057 310.8430 -285.2909 -252.5086 310375.7995 1.2602 0.2498 PRESSURE: 47111500 -499.14 -230.682 -81.2383 -230.682 -234.024 -43.9149 -81.2383 -43.9149 -357.592 GPRESSURE: 47111500 -351.656 -165.637 -206.862 -144.212 -181.631 -39.0806 -177.107 -41.4997 -447.472 PRESSAVG: 47111500 28.1756 30.324 -82.6116 30.324 23.8431 4.61676 -82.6116 4.61676 -6.51484 GPRESSAVG: 47111500 28.7048 28.156 -81.9819 30.0307 24.0099 5.95134 -81.7159 3.79015 -5.2732 TIMING: 47111500 CPU: 53262.4, 0.00887897/step Wall: 53262.4, 0.00887897/step, 7.12414 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47111500 1870.3251 10295.5771 6833.9429 89.4151 -67428.4873 -911.7540 0.0000 0.0000 21986.3867 -27264.5943 310.7007 -49250.9811 -27098.7838 310.4010 -363.5853 -326.9196 310779.5612 15.1679 15.8138 PRESSURE: 47112000 -67.3866 92.6468 16.7165 92.6468 -1019.96 213.112 16.7165 213.112 339.57 GPRESSURE: 47112000 -226.24 -3.35188 -142.135 381.759 -688.6 -0.210817 91.5396 277.514 245.183 PRESSAVG: 47112000 -54.0508 26.6701 -6.66811 26.6701 8.99797 -74.9619 -6.66811 -74.9619 -19.8113 GPRESSAVG: 47112000 -55.3262 29.2144 -5.9419 26.6127 8.9761 -75.9468 -5.9788 -73.0865 -20.1543 TIMING: 47112000 CPU: 53266.9, 0.00889497/step Wall: 53266.9, 0.00889497/step, 7.13574 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47112000 1834.1205 10400.8721 6848.3252 81.8438 -67723.3514 -782.9910 0.0000 0.0000 21980.6746 -27360.5061 310.6200 -49341.1807 -27193.1060 309.9724 -249.2599 -223.2189 309835.1681 -21.6214 -22.1681 PRESSURE: 47112500 -266.575 -192.281 -203.403 -192.281 -206.741 -349.221 -203.403 -349.221 -917.844 GPRESSURE: 47112500 -349.035 -184.648 -93.2025 -355.23 -119.628 -239.996 -362.679 -210.625 -800.783 PRESSAVG: 47112500 30.9329 -16.1059 -34.5212 -16.1059 -24.7413 -31.6678 -34.5212 -31.6678 -19.6392 GPRESSAVG: 47112500 30.0894 -16.1519 -35.3207 -16.9256 -23.9799 -31.8362 -34.4497 -32.8797 -18.331 TIMING: 47112500 CPU: 53271.4, 0.0089542/step Wall: 53271.4, 0.0089542/step, 7.18201 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47112500 1881.1992 10190.1530 6843.3932 90.0960 -67550.4028 -773.8990 0.0000 0.0000 21931.1292 -27388.3311 309.9199 -49319.4603 -27215.9544 308.9885 -463.7201 -423.1487 311536.6557 -4.4826 -4.0738 LDB: ============= START OF LOAD BALANCING ============== 53273.3 LDB: ============== END OF LOAD BALANCING =============== 53273.3 LDB: =============== DONE WITH MIGRATION ================ 53273.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53273.7 LDB: Largest compute 280 load 0.040715 is 13.5% of average load 0.301499 LDB: Average compute 0.011375 is 3.8% of average load 0.301499 LDB: TIME 53273.7 LOAD: AVG 0.301499 MAX 0.32137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53273.7 LOAD: AVG 0.301499 MAX 0.32137 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53273.7 LOAD: AVG 0.301499 MAX 0.31894 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53273.7 LDB: =============== DONE WITH MIGRATION ================ 53273.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47113000 -203.146 577.43 204.559 577.43 245.963 139.629 204.559 139.629 -38.8339 GPRESSURE: 47113000 -46.6146 512.703 172.032 223.732 205.566 210.684 300.721 112.817 -68.9573 PRESSAVG: 47113000 -93.8364 10.4961 -46.4762 10.4961 58.8278 58.3273 -46.4762 58.3273 18.7798 GPRESSAVG: 47113000 -94.085 8.68474 -47.1111 9.94148 59.1985 58.6426 -46.7995 56.5332 19.4279 TIMING: 47113000 CPU: 53275.9, 0.00897706/step Wall: 53275.9, 0.00897706/step, 7.1991 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47113000 1862.9904 10384.0222 6832.5297 86.0566 -67967.0667 -648.1051 0.0000 0.0000 21926.9044 -27522.6685 309.8602 -49449.5729 -27349.2526 309.8544 1.3276 29.9981 311561.5967 -5.4096 -5.1529 PRESSURE: 47113500 -499.627 -25.0049 -75.1635 -25.0049 159.465 -181.113 -75.1635 -181.113 113.954 GPRESSURE: 47113500 -408.607 93.8627 -150.722 -151.056 221.125 -169.179 50.5159 -236.623 6.57095 PRESSAVG: 47113500 -26.4479 -28.3555 25.1186 -28.3555 16.721 -44.1927 25.1186 -44.1927 -3.65467 GPRESSAVG: 47113500 -28.3294 -26.5353 26.1806 -28.7105 15.9929 -44.4528 24.9266 -46.3722 -5.16994 TIMING: 47113500 CPU: 53280.3, 0.00895433/step Wall: 53280.3, 0.00895433/step, 7.17963 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47113500 1874.6874 10355.0730 6787.7794 86.4118 -67873.9764 -675.8566 0.0000 0.0000 21818.0958 -27627.7856 308.3225 -49445.8813 -27459.9362 308.5326 -75.4026 -60.3038 311226.8290 -4.4605 -5.8355 PRESSURE: 47114000 -288.733 -62.5016 146.661 -62.5016 -359.83 194.327 146.661 194.327 -534.209 GPRESSURE: 47114000 -403.645 1.65176 -40.8771 -16.638 -295.328 173.753 193.36 283.315 -340.134 PRESSAVG: 47114000 16.9083 -40.9465 3.41502 -40.9465 -19.0987 22.1054 3.41502 22.1054 8.52503 GPRESSAVG: 47114000 16.6223 -40.3264 5.04737 -42.8284 -19.375 23.026 2.6044 19.1753 9.91697 TIMING: 47114000 CPU: 53284.8, 0.00897338/step Wall: 53284.8, 0.00897338/step, 7.19366 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47114000 1886.4396 10349.5878 6813.0778 82.2395 -67649.0185 -844.5993 0.0000 0.0000 21946.3246 -27415.9485 310.1346 -49362.2731 -27239.0300 309.9934 -394.2574 -346.3690 310868.8332 2.1115 2.3881 LDB: ============= START OF LOAD BALANCING ============== 53287.7 LDB: ============== END OF LOAD BALANCING =============== 53287.7 LDB: =============== DONE WITH MIGRATION ================ 53287.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53288 LDB: Largest compute 280 load 0.045139 is 15.0% of average load 0.300405 LDB: Average compute 0.011351 is 3.8% of average load 0.300405 LDB: TIME 53288 LOAD: AVG 0.300405 MAX 0.322446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53288 LOAD: AVG 0.300405 MAX 0.322446 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53288 LOAD: AVG 0.300405 MAX 0.317924 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53288 LDB: =============== DONE WITH MIGRATION ================ 53288 Info: useSync: 1 useProxySync: 0 PRESSURE: 47114500 251.115 -102.781 454.779 -102.781 191.339 162.801 454.779 162.801 -54.4954 GPRESSURE: 47114500 142.4 20.0343 594.829 -90.0328 293.381 271.148 511.462 -22.7688 -48.5262 PRESSAVG: 47114500 17.5234 15.5786 29.2306 15.5786 -51.2442 -21.911 29.2306 -21.911 -14.2654 GPRESSAVG: 47114500 18.0002 16.4909 29.3347 16.2105 -52.8894 -22.6515 28.6962 -20.5516 -12.5586 TIMING: 47114500 CPU: 53289.3, 0.00895145/step Wall: 53289.3, 0.00895144/step, 7.17483 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47114500 1874.1038 10327.1139 6867.7181 78.2186 -67955.7927 -369.6188 0.0000 0.0000 21894.2390 -27284.0182 309.3985 -49178.2571 -27112.0738 310.5755 129.3196 129.0849 311081.3464 -15.9954 -15.8159 WRITING COORDINATES TO DCD FILE AT STEP 47115000 WRITING COORDINATES TO RESTART FILE AT STEP 47115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47115000 -51.1891 -32.0181 73.5879 -32.0181 -388.245 81.6927 73.5879 81.6927 157.883 GPRESSURE: 47115000 -143.987 -211.297 135.181 -160.237 -210.03 51.0168 -83.4834 -33.5577 64.3591 PRESSAVG: 47115000 35.168 98.1582 4.7928 98.1582 0.321417 8.85688 4.7928 8.85688 40.1122 GPRESSAVG: 47115000 34.9592 96.0868 7.57742 98.8969 0.867183 10.3817 2.55076 11.1396 40.6779 TIMING: 47115000 CPU: 53293.7, 0.00887051/step Wall: 53293.7, 0.00887051/step, 7.10873 hours remaining, 3762.992188 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: 47115000 1940.0294 10332.3896 6874.9518 82.4799 -67863.8051 -545.9266 0.0000 0.0000 21953.4945 -27226.3865 310.2359 -49179.8810 -27064.6166 310.7751 -93.8507 -96.5529 311070.6045 25.2005 25.5014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47115000 PRESSURE: 47115500 -47.4411 96.2325 -167.584 96.2325 -187.641 -218.681 -167.584 -218.681 595.149 GPRESSURE: 47115500 -134.398 -50.6801 -254.578 29.8659 -86.0725 -231.679 -143.83 -80.3568 512.874 PRESSAVG: 47115500 127.301 47.1828 -10.1175 47.1828 -100.3 49.3163 -10.1175 49.3163 -50.6733 GPRESSAVG: 47115500 125.352 48.3478 -12.5202 48.1443 -101.264 49.0749 -7.26041 51.3178 -51.885 TIMING: 47115500 CPU: 53298.2, 0.00888958/step Wall: 53298.2, 0.00888958/step, 7.12277 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47115500 1870.1347 10207.2829 6898.8406 90.4272 -67801.2174 -712.0031 0.0000 0.0000 22025.1038 -27421.4314 311.2479 -49446.5351 -27241.6448 310.1378 120.0224 97.4681 311632.2796 -7.8909 -9.2658 LDB: ============= START OF LOAD BALANCING ============== 53301.9 LDB: ============== END OF LOAD BALANCING =============== 53301.9 LDB: =============== DONE WITH MIGRATION ================ 53301.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53302.3 LDB: Largest compute 120 load 0.039190 is 13.0% of average load 0.300962 LDB: Average compute 0.011327 is 3.8% of average load 0.300962 LDB: TIME 53302.3 LOAD: AVG 0.300962 MAX 0.320659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53302.3 LOAD: AVG 0.300962 MAX 0.320659 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53302.3 LOAD: AVG 0.300962 MAX 0.318412 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53302.3 LDB: =============== DONE WITH MIGRATION ================ 53302.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47116000 524.78 -283.262 -156.98 -283.262 -350.008 -506.558 -156.98 -506.558 179.805 GPRESSURE: 47116000 477.486 -199.595 -108.348 -218.565 -286.218 -458.299 -126.613 -371.84 227.264 PRESSAVG: 47116000 88.8912 26.5026 -55.2174 26.5026 -105.057 8.3935 -55.2174 8.3935 -30.098 GPRESSAVG: 47116000 90.133 27.3514 -55.027 27.1442 -105.532 9.54779 -55.2443 5.98424 -29.9496 TIMING: 47116000 CPU: 53302.7, 0.0089495/step Wall: 53302.7, 0.0089495/step, 7.16954 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47116000 1852.7751 10210.6951 6865.7432 77.7675 -67878.0418 -625.4794 0.0000 0.0000 21826.6167 -27669.9238 308.4429 -49496.5404 -27491.8647 308.5440 118.1927 139.5107 311276.2206 -15.4213 -15.1163 PRESSURE: 47116500 142.4 -93.2068 -203.012 -93.2068 150.625 132.797 -203.012 132.797 -216.498 GPRESSURE: 47116500 85.0235 -34.9256 -66.7849 -68.4815 259.101 -20.123 -269.13 -80.0769 -166.325 PRESSAVG: 47116500 32.074 98.4747 -20.4853 98.4747 -73.6654 4.03133 -20.4853 4.03133 -10.343 GPRESSAVG: 47116500 31.2162 95.963 -18.5012 99.7626 -72.9556 3.60652 -23.4828 3.74274 -11.5473 TIMING: 47116500 CPU: 53307.1, 0.00893009/step Wall: 53307.1, 0.00893009/step, 7.15275 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47116500 1894.4484 10243.0786 6813.4857 82.5161 -68043.1087 -641.3139 0.0000 0.0000 22123.0451 -27527.8487 312.6319 -49650.8938 -27348.6545 308.6794 25.5090 59.2665 312174.3165 -17.3115 -17.7623 PRESSURE: 47117000 -314.307 291.561 519.784 291.561 -180.971 -419.642 519.784 -419.642 346.775 GPRESSURE: 47117000 -253.664 260.352 588.955 241.294 -140.219 -377.442 234.34 -143.185 285.399 PRESSAVG: 47117000 21.3309 54.647 22.8061 54.647 -44.6906 -25.3204 22.8061 -25.3204 18.6282 GPRESSAVG: 47117000 24.4375 55.0091 23.5652 53.6213 -46.4355 -27.0797 25.737 -23.8055 20.3869 TIMING: 47117000 CPU: 53311.6, 0.00893798/step Wall: 53311.6, 0.00893798/step, 7.15783 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47117000 1826.5356 10380.0950 6821.9979 94.8711 -67755.3310 -563.7096 0.0000 0.0000 21998.0985 -27197.4425 310.8662 -49195.5410 -27028.7548 309.9979 -49.5010 -36.1615 311674.2084 -1.5771 -0.5370 LDB: ============= START OF LOAD BALANCING ============== 53316.2 LDB: ============== END OF LOAD BALANCING =============== 53316.2 LDB: =============== DONE WITH MIGRATION ================ 53316.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53316.6 LDB: Largest compute 280 load 0.037776 is 12.5% of average load 0.301396 LDB: Average compute 0.011348 is 3.8% of average load 0.301396 LDB: TIME 53316.6 LOAD: AVG 0.301396 MAX 0.322108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53316.6 LOAD: AVG 0.301396 MAX 0.322108 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53316.6 LOAD: AVG 0.301396 MAX 0.318741 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53316.6 LDB: =============== DONE WITH MIGRATION ================ 53316.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47117500 167.209 22.0725 362.897 22.0725 -314.255 28.1701 362.897 28.1701 -384.496 GPRESSURE: 47117500 277.331 -98.364 278.768 7.68083 -285.801 -11.192 461.587 9.48254 -470.254 PRESSAVG: 47117500 -34.3656 18.561 2.24288 18.561 23.1772 -70.374 2.24288 -70.374 -5.46777 GPRESSAVG: 47117500 -34.615 17.589 3.025 18.0246 25.0617 -71.4962 1.03764 -72.5124 -5.06945 TIMING: 47117500 CPU: 53316.1, 0.00904323/step Wall: 53316.1, 0.00904323/step, 7.24087 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47117500 1875.5895 10358.5808 6875.3403 76.7667 -67206.6432 -809.7846 0.0000 0.0000 21888.5751 -26941.5753 309.3185 -48830.1504 -26773.5198 311.0823 -177.1803 -159.5749 313210.3349 -5.5521 -4.8743 PRESSURE: 47118000 213.568 -209.111 -226.046 -209.111 436.99 -205.697 -226.046 -205.697 158.642 GPRESSURE: 47118000 284.995 31.7869 -153.969 -263.876 376.858 -430.543 -104.777 -187.659 222.622 PRESSAVG: 47118000 -19.3859 42.3182 -17.7925 42.3182 12.7628 -75.2833 -17.7925 -75.2833 -12.1811 GPRESSAVG: 47118000 -17.6823 43.147 -17.3151 43.7829 13.2259 -75.5071 -19.2402 -75.0475 -10.5729 TIMING: 47118000 CPU: 53320.6, 0.00891144/step Wall: 53320.6, 0.00891144/step, 7.1341 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47118000 1876.2127 10415.4506 6871.7294 78.7820 -67624.7057 -615.6130 0.0000 0.0000 21889.0350 -27109.1090 309.3250 -48998.1439 -26939.8435 311.4605 269.7330 294.8246 311768.7058 -6.2681 -5.0098 PRESSURE: 47118500 43.2274 -66.71 39.5597 -66.71 122.887 179.139 39.5597 179.139 -17.3174 GPRESSURE: 47118500 76.3533 90.7509 5.887 -142.489 47.4595 68.8314 137.425 27.0735 55.6174 PRESSAVG: 47118500 25.1831 91.0651 -38.6262 91.0651 -12.2445 -31.5212 -38.6262 -31.5212 -5.13986 GPRESSAVG: 47118500 25.7539 91.462 -38.8646 89.4474 -12.1956 -30.38 -38.9408 -34.2107 -5.45423 TIMING: 47118500 CPU: 53325, 0.00890162/step Wall: 53325, 0.00890162/step, 7.125 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47118500 1914.2027 10423.2212 6834.1550 92.8772 -67614.8099 -768.9923 0.0000 0.0000 21782.7630 -27336.5831 307.8232 -49119.3460 -27162.1666 309.7118 49.5991 59.8101 311828.9235 2.5996 2.7013 LDB: ============= START OF LOAD BALANCING ============== 53330.5 LDB: ============== END OF LOAD BALANCING =============== 53330.5 LDB: =============== DONE WITH MIGRATION ================ 53330.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53330.9 LDB: Largest compute 280 load 0.044562 is 14.8% of average load 0.301313 LDB: Average compute 0.011337 is 3.8% of average load 0.301313 LDB: TIME 53330.9 LOAD: AVG 0.301313 MAX 0.319801 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53330.9 LOAD: AVG 0.301313 MAX 0.319801 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53330.9 LOAD: AVG 0.301313 MAX 0.314487 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53330.9 LDB: =============== DONE WITH MIGRATION ================ 53330.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47119000 242.417 -228.374 91.1208 -228.374 96.1076 -972.579 91.1208 -972.579 181.288 GPRESSURE: 47119000 227.217 -221.149 105.806 -140.364 -113.412 -741.209 100.034 -984.232 412.249 PRESSAVG: 47119000 42.2716 49.4965 8.95683 49.4965 -7.38599 2.45806 8.95683 2.45806 -8.93915 GPRESSAVG: 47119000 43.4857 49.6824 10.9154 46.9816 -7.95426 0.922632 7.03328 3.17775 -8.35468 TIMING: 47119000 CPU: 53329.5, 0.00896977/step Wall: 53329.5, 0.00896977/step, 7.1783 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47119000 1840.7586 10404.9136 6863.5427 92.3248 -68023.5689 -638.1552 0.0000 0.0000 21828.1667 -27632.0177 308.4648 -49460.1844 -27469.7410 310.2366 173.2711 175.3515 310419.3645 8.6488 9.0589 PRESSURE: 47119500 26.7436 -79.225 66.3332 -79.225 -335.433 -92.4745 66.3332 -92.4745 -345.102 GPRESSURE: 47119500 61.7537 57.1288 -46.4781 46.2404 -258.627 -150.67 17.9517 -24.1376 -391.051 PRESSAVG: 47119500 -13.932 49.8113 8.8561 49.8113 37.2487 -44.2198 8.8561 -44.2198 -11.8769 GPRESSAVG: 47119500 -13.5475 49.714 4.8219 51.025 37.9583 -43.9254 10.6804 -44.7842 -11.2028 TIMING: 47119500 CPU: 53333.9, 0.0088922/step Wall: 53333.9, 0.0088922/step, 7.115 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47119500 1826.5497 10410.2629 6800.0568 83.4043 -67752.3553 -753.3179 0.0000 0.0000 22098.1907 -27287.2088 312.2807 -49385.3995 -27121.0371 309.2994 -217.9304 -195.9747 311592.3264 3.8133 4.4027 WRITING COORDINATES TO DCD FILE AT STEP 47120000 WRITING COORDINATES TO RESTART FILE AT STEP 47120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47120000 -233.942 -181.967 -254.953 -181.967 599.021 -305.395 -254.953 -305.395 -524.105 GPRESSURE: 47120000 -285.747 -166.894 -176.057 -299.737 616.21 -466.51 -133.423 -58.7495 -422.529 PRESSAVG: 47120000 27.3722 9.43054 14.2333 9.43054 10.2944 -64.4324 14.2333 -64.4324 15.672 GPRESSAVG: 47120000 25.7501 9.41101 13.2851 9.85086 11.8709 -65.01 14.9651 -60.8993 14.6766 TIMING: 47120000 CPU: 53338.4, 0.00885253/step Wall: 53338.4, 0.00885254/step, 7.08203 hours remaining, 3762.992188 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: 47120000 1859.6508 10419.0225 6845.7724 69.5526 -67776.8573 -688.4836 0.0000 0.0000 22041.0628 -27230.2797 311.4734 -49271.3426 -27065.2773 310.3796 -53.0089 -30.6890 310221.3380 17.7796 17.4325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47120000 PRESSURE: 47120500 168.72 189.531 -108.485 189.531 -192.981 -299.852 -108.485 -299.852 39.8453 GPRESSURE: 47120500 50.2246 102.566 -160.734 10.9247 -28.6861 -345.4 -49.6442 -201.742 75.4323 PRESSAVG: 47120500 23.4115 86.2377 44.5376 86.2377 -17.5017 -55.866 44.5376 -55.866 -26.3344 GPRESSAVG: 47120500 23.768 87.234 42.9969 85.4012 -17.9699 -55.6268 43.7391 -55.9298 -27.7785 TIMING: 47120500 CPU: 53342.8, 0.0088592/step Wall: 53342.8, 0.0088592/step, 7.08613 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47120500 1841.9796 10346.3706 6817.9233 84.2853 -67693.1717 -827.6006 0.0000 0.0000 21908.7398 -27521.4737 309.6035 -49430.2135 -27361.9959 309.7086 5.1949 32.3236 310619.6569 -6.8082 -7.3268 LDB: ============= START OF LOAD BALANCING ============== 53344.7 LDB: ============== END OF LOAD BALANCING =============== 53344.8 LDB: =============== DONE WITH MIGRATION ================ 53344.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53345.1 LDB: Largest compute 2536 load 0.040150 is 13.4% of average load 0.299939 LDB: Average compute 0.011364 is 3.8% of average load 0.299939 LDB: TIME 53345.1 LOAD: AVG 0.299939 MAX 0.333982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53345.1 LOAD: AVG 0.299939 MAX 0.333982 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53345.1 LOAD: AVG 0.299939 MAX 0.317933 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53345.1 LDB: =============== DONE WITH MIGRATION ================ 53345.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47121000 -520.659 -103.788 87.9722 -103.788 -2.7775 41.1262 87.9722 41.1262 -848.312 GPRESSURE: 47121000 -483.038 -85.7538 6.12896 -138.561 51.8454 97.2106 54.4733 -138.612 -806.834 PRESSAVG: 47121000 45.6798 71.9622 34.0453 71.9622 -114.85 17.3591 34.0453 17.3591 -11.895 GPRESSAVG: 47121000 45.1088 69.9407 35.298 71.3338 -116.206 18.3429 32.6424 15.732 -12.164 TIMING: 47121000 CPU: 53347.3, 0.00894589/step Wall: 53347.3, 0.0089459/step, 7.15423 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47121000 1843.9065 10200.3871 6854.5031 77.6503 -67727.4388 -684.2968 0.0000 0.0000 21898.0302 -27537.2584 309.4521 -49435.2886 -27362.2734 308.4143 -457.2494 -412.6755 311344.3945 -27.0217 -27.7537 PRESSURE: 47121500 237.267 -369.995 -251.211 -369.995 80.8675 -75.1452 -251.211 -75.1452 307.303 GPRESSURE: 47121500 320.898 -285.309 -212.688 -516.72 14.3475 -68.6881 -253.001 -115.749 368.779 PRESSAVG: 47121500 70.3775 29.4623 -18.751 29.4623 -58.9479 -97.388 -18.751 -97.388 -10.9365 GPRESSAVG: 47121500 68.6114 29.7841 -17.1837 28.8597 -59.8581 -97.8594 -17.6851 -95.7948 -11.9184 TIMING: 47121500 CPU: 53351.8, 0.0089455/step Wall: 53351.8, 0.0089455/step, 7.15267 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47121500 1857.5806 10355.8318 6891.6347 81.5212 -67882.5627 -650.1506 0.0000 0.0000 21850.4764 -27495.6686 308.7801 -49346.1450 -27319.0732 309.3544 208.4789 234.6748 310983.0538 0.1644 -1.0550 PRESSURE: 47122000 -138.194 48.1192 -23.0761 48.1192 -348.27 36.5304 -23.0761 36.5304 492.112 GPRESSURE: 47122000 62.5198 148.691 61.667 -5.32405 -446.525 10.8052 153.868 -103.596 427.097 PRESSAVG: 47122000 15.4109 41.228 7.07455 41.228 6.02284 -15.3403 7.07455 -15.3403 27.5847 GPRESSAVG: 47122000 15.9098 39.9558 8.11754 42.3402 5.13131 -16.6438 5.97703 -17.657 27.3306 TIMING: 47122000 CPU: 53356.2, 0.00892994/step Wall: 53356.2, 0.00892994/step, 7.13899 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47122000 1887.0229 10315.5232 6840.2430 81.6012 -67896.8180 -586.2737 0.0000 0.0000 22027.2043 -27331.4971 311.2775 -49358.7014 -27144.9248 309.7800 1.8827 14.3638 311225.7044 16.3395 16.1239 LDB: ============= START OF LOAD BALANCING ============== 53359.1 LDB: ============== END OF LOAD BALANCING =============== 53359.1 LDB: =============== DONE WITH MIGRATION ================ 53359.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53359.4 LDB: Largest compute 114 load 0.036558 is 12.1% of average load 0.301555 LDB: Average compute 0.011381 is 3.8% of average load 0.301555 LDB: TIME 53359.4 LOAD: AVG 0.301555 MAX 0.324287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53359.4 LOAD: AVG 0.301555 MAX 0.324287 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53359.4 LOAD: AVG 0.301555 MAX 0.319514 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53359.4 LDB: =============== DONE WITH MIGRATION ================ 53359.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47122500 -194.497 -219.889 -57.2551 -219.889 -187.375 -7.27948 -57.2551 -7.27948 -281.012 GPRESSURE: 47122500 -185.991 -151.178 -2.4541 -233.362 -184.807 92.5306 -101.887 -22.6181 -258.007 PRESSAVG: 47122500 93.811 -10.4819 -5.61228 -10.4819 -112.494 5.55021 -5.61228 5.55021 11.0612 GPRESSAVG: 47122500 93.2842 -10.3885 -8.12006 -10.3141 -112.256 8.62004 -4.26998 5.74156 10.8492 TIMING: 47122500 CPU: 53360.7, 0.0089516/step Wall: 53360.7, 0.0089516/step, 7.15506 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47122500 1927.0513 10240.3015 6886.0851 78.6003 -67912.8516 -503.3887 0.0000 0.0000 21967.3480 -27316.8541 310.4317 -49284.2021 -27138.9334 310.3887 -220.9611 -209.6017 311446.8697 -2.5405 -2.7076 PRESSURE: 47123000 -144.936 145.363 31.1584 145.363 -785.612 167.443 31.1584 167.443 -753.697 GPRESSURE: 47123000 -211.751 208.443 -213.477 67.8723 -649.637 196.591 285.105 14.4676 -837.965 PRESSAVG: 47123000 44.4143 -25.9306 22.8199 -25.9306 -62.8553 59.7717 22.8199 59.7717 64.9473 GPRESSAVG: 47123000 44.452 -27.2048 22.733 -24.331 -63.3553 58.9759 22.9197 59.8706 64.5072 TIMING: 47123000 CPU: 53365.2, 0.00892276/step Wall: 53365.2, 0.00892276/step, 7.13077 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47123000 1871.8399 10369.3003 6868.9731 83.8120 -67704.5100 -789.4235 0.0000 0.0000 21865.5487 -27434.4595 308.9931 -49300.0082 -27262.9209 310.0288 -561.4150 -566.4509 310291.4373 15.5021 15.2013 PRESSURE: 47123500 320.054 156.487 -104.533 156.487 -510.052 180.164 -104.533 180.164 -560.831 GPRESSURE: 47123500 192.14 45.6222 -135.156 -107.892 -411.284 173.064 -30.1507 432.624 -418.568 PRESSAVG: 47123500 -37.4067 -0.288523 86.0606 -0.288523 32.6236 -24.4696 86.0606 -24.4696 17.2231 GPRESSAVG: 47123500 -35.0888 0.329262 87.8166 -1.77977 32.1991 -23.283 86.3632 -24.3242 17.2093 TIMING: 47123500 CPU: 53369.6, 0.00891061/step Wall: 53369.6, 0.00891061/step, 7.11982 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47123500 1893.8223 10432.8615 6862.6202 86.6733 -68006.2760 -543.9250 0.0000 0.0000 21828.6977 -27445.5260 308.4723 -49274.2237 -27262.9901 309.6820 -250.2761 -212.5703 311194.7926 4.1466 4.7732 LDB: ============= START OF LOAD BALANCING ============== 53373.3 LDB: ============== END OF LOAD BALANCING =============== 53373.3 LDB: =============== DONE WITH MIGRATION ================ 53373.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53373.7 LDB: Largest compute 280 load 0.037942 is 12.6% of average load 0.300771 LDB: Average compute 0.011336 is 3.8% of average load 0.300771 LDB: TIME 53373.7 LOAD: AVG 0.300771 MAX 0.325373 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53373.7 LOAD: AVG 0.300771 MAX 0.325373 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53373.7 LOAD: AVG 0.300771 MAX 0.318625 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53373.7 LDB: =============== DONE WITH MIGRATION ================ 53373.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47124000 164.012 -241.754 69.3759 -241.754 -134.107 129.305 69.3759 129.305 223.831 GPRESSURE: 47124000 177.053 -181.23 239.969 -254.598 -159.361 342.217 -99.0823 87.6064 344.749 PRESSAVG: 47124000 -0.986576 47.2748 39.6505 47.2748 -16.5804 -16.5691 39.6505 -16.5691 -1.68725 GPRESSAVG: 47124000 -0.472661 47.1908 39.1396 45.9126 -17.5365 -17.2301 38.0842 -17.4506 -0.917777 TIMING: 47124000 CPU: 53374.1, 0.00897858/step Wall: 53374.1, 0.00897858/step, 7.17289 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47124000 1843.5084 10264.6292 6865.5778 96.9896 -68257.1867 -397.3272 0.0000 0.0000 21622.0655 -27961.7435 305.5523 -49583.8090 -27794.5638 307.5399 84.5789 120.8137 311393.1477 -6.4181 -6.3090 PRESSURE: 47124500 440.489 53.3604 -112.158 53.3604 411.056 221.997 -112.158 221.997 154.204 GPRESSURE: 47124500 439.68 46.2847 -104.626 134.112 279.089 295.113 144.155 -29.1058 258.286 PRESSAVG: 47124500 63.4719 25.864 35.0604 25.864 -39.1476 33.6898 35.0604 33.6898 -44.0423 GPRESSAVG: 47124500 63.086 25.6559 33.878 24.5548 -39.3741 35.0346 35.5766 33.5889 -44.1137 TIMING: 47124500 CPU: 53378.6, 0.00894809/step Wall: 53378.6, 0.00894809/step, 7.14728 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47124500 1866.1837 10384.7610 6871.4188 95.3387 -68098.6365 -547.7550 0.0000 0.0000 21754.0681 -27674.6212 307.4177 -49428.6893 -27502.3449 307.3225 335.2499 325.6852 310206.5511 -6.5727 -6.8006 WRITING COORDINATES TO DCD FILE AT STEP 47125000 WRITING COORDINATES TO RESTART FILE AT STEP 47125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47125000 169.309 -263.058 36.5637 -263.058 -587.827 -293.893 36.5637 -293.893 -372.109 GPRESSURE: 47125000 105.567 -217.844 71.8225 -295.457 -416.436 -221.609 -50.9098 -386.066 -334.431 PRESSAVG: 47125000 11.3339 35.2206 3.35932 35.2206 2.48504 -6.53084 3.35932 -6.53084 5.39103 GPRESSAVG: 47125000 12.5894 34.3719 1.25203 37.9881 3.38989 -6.27156 2.75707 -7.0082 4.58058 TIMING: 47125000 CPU: 53383.1, 0.00899713/step Wall: 53383.1, 0.00899713/step, 7.18521 hours remaining, 3762.992188 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: 47125000 1879.0929 10324.2742 6826.3832 86.1358 -68092.6919 -377.4519 0.0000 0.0000 21835.1120 -27519.1456 308.5630 -49354.2576 -27342.1342 308.6903 -263.5426 -215.1000 311706.3180 6.4033 6.8533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47125000 WRITING VELOCITIES TO RESTART FILE AT STEP 47125000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 53387.7 LDB: ============== END OF LOAD BALANCING =============== 53387.7 LDB: =============== DONE WITH MIGRATION ================ 53387.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53388.1 LDB: Largest compute 280 load 0.038894 is 13.0% of average load 0.300260 LDB: Average compute 0.011320 is 3.8% of average load 0.300260 LDB: TIME 53388.1 LOAD: AVG 0.30026 MAX 0.321357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53388.1 LOAD: AVG 0.30026 MAX 0.321357 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53388.1 LOAD: AVG 0.30026 MAX 0.318098 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53388.1 LDB: =============== DONE WITH MIGRATION ================ 53388.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47125500 212.398 314.042 37.8035 314.042 218.764 51.628 37.8035 51.628 -309.526 GPRESSURE: 47125500 298.668 304.41 13.9385 475.54 257.615 -89.47 -19.1624 29.8777 -440.886 PRESSAVG: 47125500 -49.8599 20.1256 -1.05877 20.1256 13.224 5.27199 -1.05877 5.27199 -15.4503 GPRESSAVG: 47125500 -50.847 21.4699 -0.510577 19.7292 13.4846 3.77313 -1.88239 5.10497 -17.5961 TIMING: 47125500 CPU: 53387.6, 0.00901032/step Wall: 53387.6, 0.00901032/step, 7.19449 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47125500 1868.0083 10409.4022 6852.7521 75.2965 -68010.2532 -470.3564 0.0000 0.0000 21722.7395 -27552.4111 306.9750 -49275.1505 -27379.2444 308.4011 40.5451 38.4654 312083.9163 -17.3621 -18.3195 PRESSURE: 47126000 -214.176 129.101 197.599 129.101 438.07 565.328 197.599 565.328 -741.924 GPRESSURE: 47126000 52.4977 160.685 117.986 248.391 275.9 500.339 220.685 556.907 -715.361 PRESSAVG: 47126000 7.13941 62.4705 52.1771 62.4705 72.9527 1.90429 52.1771 1.90429 -23.99 GPRESSAVG: 47126000 6.03526 62.1445 49.3987 62.807 73.521 2.91856 52.254 5.14254 -22.8886 TIMING: 47126000 CPU: 53392, 0.00892417/step Wall: 53392, 0.00892417/step, 7.12447 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47126000 1898.2450 10335.6319 6938.8759 78.0631 -67653.8063 -668.8962 0.0000 0.0000 21894.8728 -27177.0138 309.4075 -49071.8866 -27009.6475 309.6078 -172.6766 -128.9877 311088.0875 18.7007 18.8892 PRESSURE: 47126500 -154.193 143.828 151.358 143.828 -267.558 91.3392 151.358 91.3392 -521.937 GPRESSURE: 47126500 -307.493 27.5973 38.9536 75.5498 9.51083 156.613 124.504 142.714 -606.554 PRESSAVG: 47126500 1.66483 89.3614 5.43384 89.3614 -41.1706 12.364 5.43384 12.364 -20.317 GPRESSAVG: 47126500 2.54702 90.0752 5.88448 88.1849 -41.9708 10.7619 8.00824 11.9473 -20.1143 TIMING: 47126500 CPU: 53396.5, 0.00891189/step Wall: 53396.5, 0.00891189/step, 7.11342 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47126500 1865.2619 10332.8548 6873.5310 77.5194 -67801.3397 -602.5347 0.0000 0.0000 21848.7518 -27405.9554 308.7557 -49254.7073 -27237.4649 309.6342 -314.5628 -301.5118 311495.7402 -19.9409 -19.8460 LDB: ============= START OF LOAD BALANCING ============== 53402 LDB: ============== END OF LOAD BALANCING =============== 53402 LDB: =============== DONE WITH MIGRATION ================ 53402 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53402.4 LDB: Largest compute 130 load 0.037442 is 12.5% of average load 0.300450 LDB: Average compute 0.011333 is 3.8% of average load 0.300450 LDB: TIME 53402.4 LOAD: AVG 0.30045 MAX 0.325074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53402.4 LOAD: AVG 0.30045 MAX 0.325074 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53402.4 LOAD: AVG 0.30045 MAX 0.318143 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53402.4 LDB: =============== DONE WITH MIGRATION ================ 53402.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47127000 102.589 -272.018 -59.2333 -272.018 -315.598 -66.4799 -59.2333 -66.4799 130.369 GPRESSURE: 47127000 10.9116 -197.02 -35.9408 -410.763 -216.547 -108.794 -192.165 -188.139 192.004 PRESSAVG: 47127000 39.9295 25.8497 70.6272 25.8497 -87.0426 48.5556 70.6272 48.5556 31.6963 GPRESSAVG: 47127000 36.4083 24.4917 71.4752 25.3382 -87.619 48.3858 70.0072 45.5211 33.1903 TIMING: 47127000 CPU: 53401, 0.0089633/step Wall: 53401, 0.0089633/step, 7.15321 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47127000 1854.2586 10280.1327 6798.3211 83.1078 -67761.0736 -700.0682 0.0000 0.0000 21895.9995 -27549.3221 309.4234 -49445.3215 -27382.7506 308.8318 -27.5468 -4.5439 311654.5089 -5.1390 -6.0068 PRESSURE: 47127500 -330.116 -123.915 -25.437 -123.915 -265.869 -142.434 -25.437 -142.434 -387.694 GPRESSURE: 47127500 -358.792 -143.085 154.721 -88.6006 -54.7754 42.1294 -59.3662 -207.433 -515.563 PRESSAVG: 47127500 41.9278 52.0805 -21.1001 52.0805 8.50003 -31.6526 -21.1001 -31.6526 15.9431 GPRESSAVG: 47127500 41.1541 51.889 -20.7535 52.1503 7.22158 -30.7391 -21.9396 -32.4413 16.0789 TIMING: 47127500 CPU: 53405.4, 0.00891786/step Wall: 53405.4, 0.00891786/step, 7.11571 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47127500 1842.6451 10333.5050 6839.8779 72.7467 -67692.6755 -663.8744 0.0000 0.0000 21703.9199 -27563.8553 306.7091 -49267.7752 -27392.8719 309.0670 -327.8929 -309.7102 311305.4814 22.1236 21.4849 PRESSURE: 47128000 -299.453 84.4875 228.315 84.4875 184.55 -40.7347 228.315 -40.7347 -809.037 GPRESSURE: 47128000 -221.463 2.02503 315.893 107.723 214.591 36.4503 88.0562 91.303 -850.387 PRESSAVG: 47128000 -27.2601 8.58308 -1.17333 8.58308 28.7342 9.19212 -1.17333 9.19212 -14.4856 GPRESSAVG: 47128000 -26.9133 9.36497 -0.63863 8.82946 27.24 8.45416 -0.714221 7.78053 -13.4681 TIMING: 47128000 CPU: 53409.9, 0.00886267/step Wall: 53409.9, 0.00886267/step, 7.07044 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47128000 1875.7391 10327.1637 6838.0967 94.5920 -67664.2019 -672.4357 0.0000 0.0000 21698.4053 -27502.6408 306.6311 -49201.0460 -27345.1563 308.5935 -307.9800 -285.7529 310885.2807 -4.3371 -4.3805 PRESSURE: 47128500 -63.3596 -136.276 -683.523 -136.276 -495.445 221.224 -683.523 221.224 96.8644 GPRESSURE: 47128500 23.404 34.7259 -603.424 -288.435 -520.558 122.604 -473.168 115.219 32.0356 PRESSAVG: 47128500 40.3599 -14.422 8.91693 -14.422 -40.138 35.5948 8.91693 35.5948 -17.4512 GPRESSAVG: 47128500 42.2334 -15.3523 8.77314 -16.1185 -39.106 33.2472 10.1684 34.0469 -17.9706 TIMING: 47128500 CPU: 53414.3, 0.00893581/step Wall: 53414.3, 0.00893581/step, 7.12755 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47128500 1896.4098 10286.8095 6872.6541 90.1117 -67819.6536 -700.7290 0.0000 0.0000 22058.4011 -27315.9964 311.7184 -49374.3975 -27145.2707 308.5220 -153.9802 -155.0396 310279.1128 -5.7431 -4.9477 LDB: ============= START OF LOAD BALANCING ============== 53416.3 LDB: ============== END OF LOAD BALANCING =============== 53416.3 LDB: =============== DONE WITH MIGRATION ================ 53416.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53416.6 LDB: Largest compute 280 load 0.037999 is 12.7% of average load 0.299283 LDB: Average compute 0.011341 is 3.8% of average load 0.299283 LDB: TIME 53416.6 LOAD: AVG 0.299283 MAX 0.327822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53416.7 LOAD: AVG 0.299283 MAX 0.327822 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53416.7 LOAD: AVG 0.299283 MAX 0.316035 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53416.7 LDB: =============== DONE WITH MIGRATION ================ 53416.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47129000 35.8649 327 -272.427 327 496.451 -178.787 -272.427 -178.787 729.171 GPRESSURE: 47129000 20.0128 355.648 -171.13 103.766 631.497 -123.09 -221.28 -431.439 686.816 PRESSAVG: 47129000 -19.3014 10.8395 25.1574 10.8395 -5.97599 32.7845 25.1574 32.7845 12.6393 GPRESSAVG: 47129000 -22.9951 10.7254 25.2121 11.991 -4.28469 30.6025 27.14 32.3248 13.3049 TIMING: 47129000 CPU: 53418.8, 0.00895781/step Wall: 53418.8, 0.0089578/step, 7.14385 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47129000 1861.4129 10391.9799 6838.6821 95.7487 -67547.9953 -520.0328 0.0000 0.0000 21760.9415 -27119.2630 307.5149 -48880.2045 -26954.8859 309.4456 420.4958 446.1087 312020.9060 -4.2127 -4.6583 PRESSURE: 47129500 459.733 -159.776 -276.373 -159.776 95.2006 -63.7275 -276.373 -63.7275 184.032 GPRESSURE: 47129500 403.682 -188.28 -293.02 -25.6694 80.6714 -58.8777 -152.509 -47.2408 267.139 PRESSAVG: 47129500 95.1205 28.1926 -25.6468 28.1926 -63.3898 60.8126 -25.6468 60.8126 -30.8467 GPRESSAVG: 47129500 95.4664 30.1912 -25.7126 27.7474 -63.2184 61.9905 -26.6902 61.814 -31.8478 TIMING: 47129500 CPU: 53423.3, 0.00895153/step Wall: 53423.3, 0.00895153/step, 7.1376 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47129500 1921.0255 10388.9041 6814.0662 80.4095 -67772.4193 -494.4093 0.0000 0.0000 21891.7163 -27170.7070 309.3629 -49062.4233 -26998.7170 309.6157 246.3217 250.4975 311370.3233 0.2946 0.1334 WRITING COORDINATES TO DCD FILE AT STEP 47130000 WRITING COORDINATES TO RESTART FILE AT STEP 47130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47130000 527.561 -48.9068 67.0311 -48.9068 -457.023 196.354 67.0311 196.354 -627.316 GPRESSURE: 47130000 452.385 117.485 -32.7413 -6.82301 -446.621 170.77 204.713 137.554 -545.859 PRESSAVG: 47130000 40.6204 81.8148 47.9708 81.8148 16.8963 20.5095 47.9708 20.5095 5.6765 GPRESSAVG: 47130000 40.6693 82.6536 50.1075 80.9487 17.4506 20.8371 47.9462 18.1764 5.33863 TIMING: 47130000 CPU: 53427.8, 0.00901553/step Wall: 53427.8, 0.00901553/step, 7.18738 hours remaining, 3762.992188 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: 47130000 1887.1226 10229.2145 6882.1012 82.4800 -67807.9194 -583.4409 0.0000 0.0000 21927.5325 -27382.9096 309.8690 -49310.4420 -27217.5533 309.9485 -185.5927 -180.0316 311689.6974 21.0644 21.1528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47130000 LDB: ============= START OF LOAD BALANCING ============== 53430.7 LDB: ============== END OF LOAD BALANCING =============== 53430.7 LDB: =============== DONE WITH MIGRATION ================ 53430.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53431.1 LDB: Largest compute 280 load 0.040129 is 13.4% of average load 0.300340 LDB: Average compute 0.011350 is 3.8% of average load 0.300340 LDB: TIME 53431.1 LOAD: AVG 0.30034 MAX 0.328643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53431.1 LOAD: AVG 0.30034 MAX 0.328643 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53431.1 LOAD: AVG 0.30034 MAX 0.31827 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53431.1 LDB: =============== DONE WITH MIGRATION ================ 53431.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47130500 -243.515 -222.5 -93.008 -222.5 42.9205 -51.8617 -93.008 -51.8617 54.111 GPRESSURE: 47130500 -85.8543 27.8821 55.4274 -278.844 19.8857 -89.518 101.21 -26.1802 -27.3488 PRESSAVG: 47130500 46.2957 20.4424 -46.2901 20.4424 -76.3278 -29.4635 -46.2901 -29.4635 6.64339 GPRESSAVG: 47130500 47.1077 19.033 -46.4289 19.5824 -77.5789 -30.0444 -46.3166 -27.7725 6.39115 TIMING: 47130500 CPU: 53432.4, 0.00918327/step Wall: 53432.4, 0.00918327/step, 7.31983 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47130500 1904.7241 10402.5971 6826.9499 75.3133 -67648.9623 -780.3720 0.0000 0.0000 21993.6379 -27226.1120 310.8032 -49219.7499 -27044.6588 309.9847 -48.8279 -31.1058 311091.2314 -7.7962 -8.0267 PRESSURE: 47131000 203.574 183.503 137.996 183.503 -117.969 97.3061 137.996 97.3061 317.593 GPRESSURE: 47131000 241.821 144.488 83.7885 172.667 93.0718 -11.9029 103.687 -56.9893 140.209 PRESSAVG: 47131000 46.3655 -18.0268 23.2951 -18.0268 -33.6226 10.414 23.2951 10.414 -28.763 GPRESSAVG: 47131000 45.8992 -19.2993 24.1131 -15.7598 -33.2755 8.4446 22.3772 10.2644 -27.8368 TIMING: 47131000 CPU: 53436.8, 0.00889703/step Wall: 53436.8, 0.00889704/step, 7.09044 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47131000 1859.3148 10403.9576 6932.5554 87.6847 -67849.8934 -471.4864 0.0000 0.0000 21934.8887 -27102.9787 309.9730 -49037.8673 -26933.7937 310.2766 134.3992 158.3674 312248.6505 -5.3400 -5.0710 PRESSURE: 47131500 205.336 -185.675 96.6428 -185.675 413.692 380.43 96.6428 380.43 -606.48 GPRESSURE: 47131500 150.585 -228.538 159.067 -194.448 402.865 205.197 162.551 373.963 -462.861 PRESSAVG: 47131500 48.3691 1.31477 37.5714 1.31477 -42.1975 -0.863491 37.5714 -0.863491 35.7088 GPRESSAVG: 47131500 48.2352 1.02965 37.4769 -0.822219 -41.8553 -0.55937 37.4374 -0.658743 34.3049 TIMING: 47131500 CPU: 53441.3, 0.00886397/step Wall: 53441.3, 0.00886397/step, 7.06286 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47131500 1866.4302 10455.8902 6889.3338 83.2269 -67878.5490 -452.0964 0.0000 0.0000 21993.3424 -27042.4220 310.7990 -49035.7644 -26877.3242 310.5742 4.1827 30.1960 311370.8954 13.9601 13.5616 LDB: ============= START OF LOAD BALANCING ============== 53445 LDB: ============== END OF LOAD BALANCING =============== 53445 LDB: =============== DONE WITH MIGRATION ================ 53445 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53445.4 LDB: Largest compute 111 load 0.037405 is 12.4% of average load 0.300461 LDB: Average compute 0.011340 is 3.8% of average load 0.300461 LDB: TIME 53445.4 LOAD: AVG 0.300461 MAX 0.326298 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53445.4 LOAD: AVG 0.300461 MAX 0.326298 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53445.4 LOAD: AVG 0.300461 MAX 0.318295 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53445.4 LDB: =============== DONE WITH MIGRATION ================ 53445.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47132000 -64.2871 452.084 -376.966 452.084 -197.541 242.199 -376.966 242.199 298.336 GPRESSURE: 47132000 -51.4368 353.384 -335.353 355.788 -159.284 260.232 -166.232 84.4738 229.7 PRESSAVG: 47132000 38.9675 13.9766 69.0827 13.9766 0.272263 56.8944 69.0827 56.8944 -10.3869 GPRESSAVG: 47132000 38.1811 14.2349 69.8349 14.3439 -1.35446 56.5442 70.4703 56.8659 -12.684 TIMING: 47132000 CPU: 53445.7, 0.00893303/step Wall: 53445.7, 0.00893304/step, 7.11665 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47132000 1904.3902 10418.9916 6860.5876 83.3863 -67814.7726 -651.4642 0.0000 0.0000 21873.0080 -27325.8732 309.0985 -49198.8811 -27156.0400 310.9881 12.1691 6.3264 312280.3073 9.6176 8.0476 PRESSURE: 47132500 -608.339 -305.446 164.898 -305.446 -335.171 -214.091 164.898 -214.091 -369.147 GPRESSURE: 47132500 -555.074 -216.358 142.551 -227.858 -171.782 -85.4984 289.467 -207.921 -462.955 PRESSAVG: 47132500 -4.52332 -6.65011 71.2334 -6.65011 54.6025 45.5295 71.2334 45.5295 -15.6863 GPRESSAVG: 47132500 -3.89959 -6.18167 71.0441 -4.7168 53.7435 44.7411 71.8718 44.4456 -15.2246 TIMING: 47132500 CPU: 53450.2, 0.00891721/step Wall: 53450.2, 0.00891721/step, 7.1028 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47132500 1870.8241 10374.4014 6840.4137 92.6447 -67945.8255 -493.9948 0.0000 0.0000 21970.5192 -27291.0171 310.4765 -49261.5364 -27118.5778 310.6954 -437.5525 -396.6038 312107.7902 11.4643 11.5398 PRESSURE: 47133000 -78.451 471.752 95.3403 471.752 -400.706 499.872 95.3403 499.872 94.4062 GPRESSURE: 47133000 -109.153 381.144 171.246 468.116 -481.175 538.295 -25.435 652.722 180.372 PRESSAVG: 47133000 51.236 -13.8753 42.0718 -13.8753 -62.117 -10.7069 42.0718 -10.7069 -26.0967 GPRESSAVG: 47133000 53.574 -16.0313 40.8657 -15.2703 -62.9002 -10.9634 42.8653 -11.1186 -26.5034 TIMING: 47133000 CPU: 53454.7, 0.00893244/step Wall: 53454.7, 0.00893244/step, 7.1137 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47133000 1841.5381 10289.3577 6829.5430 86.9555 -67945.2060 -581.3850 0.0000 0.0000 21905.0350 -27574.1618 309.5511 -49479.1968 -27398.1797 309.8424 -128.2502 -136.6517 311803.2450 -12.3259 -11.9432 LDB: ============= START OF LOAD BALANCING ============== 53459.3 LDB: ============== END OF LOAD BALANCING =============== 53459.3 LDB: =============== DONE WITH MIGRATION ================ 53459.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53459.6 LDB: Largest compute 2536 load 0.036531 is 12.1% of average load 0.301305 LDB: Average compute 0.011340 is 3.8% of average load 0.301305 LDB: TIME 53459.6 LOAD: AVG 0.301305 MAX 0.322544 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53459.7 LOAD: AVG 0.301305 MAX 0.322544 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53459.7 LOAD: AVG 0.301305 MAX 0.31888 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53459.7 LDB: =============== DONE WITH MIGRATION ================ 53459.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47133500 382.64 12.1117 232.153 12.1117 -201.477 490.533 232.153 490.533 -301.832 GPRESSURE: 47133500 199.372 90.0976 182.01 6.44137 -81.6303 288.267 281.008 412.755 -125.243 PRESSAVG: 47133500 37.5915 -17.1358 76.1307 -17.1358 -16.6363 26.0732 76.1307 26.0732 -23.7517 GPRESSAVG: 47133500 37.7724 -16.207 77.9895 -15.4529 -15.981 24.1866 73.8563 25.8294 -23.376 TIMING: 47133500 CPU: 53459.1, 0.00895136/step Wall: 53459.1, 0.00895136/step, 7.12752 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47133500 1844.9409 10453.1174 6815.4710 86.9038 -67854.9181 -597.8535 0.0000 0.0000 21988.7637 -27263.5748 310.7343 -49252.3385 -27091.4461 309.7888 -40.2232 -2.5004 312307.7784 -0.9322 -0.5282 PRESSURE: 47134000 609.459 -144.601 70.2677 -144.601 -45.7296 -0.46034 70.2677 -0.46034 -5.96575 GPRESSURE: 47134000 610.655 -292.879 224.787 -199.247 108.767 -37.6635 33.997 50.1515 -98.8254 PRESSAVG: 47134000 72.1893 -29.6388 3.35913 -29.6388 -30.5726 39.9127 3.35913 39.9127 5.52215 GPRESSAVG: 47134000 73.9068 -29.0132 1.88842 -29.5093 -30.5051 39.4557 5.02295 39.0424 4.86012 TIMING: 47134000 CPU: 53463.6, 0.00896647/step Wall: 53463.6, 0.00896647/step, 7.13831 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47134000 1895.8150 10345.8464 6824.8563 85.2984 -67912.3319 -490.6017 0.0000 0.0000 22139.1781 -27111.9394 312.8599 -49251.1175 -26931.1757 311.8180 185.9211 206.8653 311383.6115 15.7130 16.0873 PRESSURE: 47134500 -373.884 50.2393 -120.033 50.2393 -26.9729 65.2005 -120.033 65.2005 294.468 GPRESSURE: 47134500 -237.226 100.524 139.254 61.7898 23.1626 193.305 -152.655 91.2397 178.035 PRESSAVG: 47134500 -65.8257 -13.9915 -12.5206 -13.9915 37.507 2.47251 -12.5206 2.47251 1.74589 GPRESSAVG: 47134500 -65.3642 -14.6834 -13.9217 -14.4127 36.9011 2.68775 -11.8939 3.89411 3.21358 TIMING: 47134500 CPU: 53468.1, 0.00892804/step Wall: 53468.1, 0.00892805/step, 7.10648 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47134500 1869.0728 10339.0201 6864.5743 85.1368 -67733.7436 -537.6114 0.0000 0.0000 21892.6563 -27220.8946 309.3762 -49113.5509 -27038.1969 310.3051 -35.4629 -12.0094 311433.5408 -8.8576 -8.4165 LDB: ============= START OF LOAD BALANCING ============== 53473.6 LDB: ============== END OF LOAD BALANCING =============== 53473.6 LDB: =============== DONE WITH MIGRATION ================ 53473.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53473.9 LDB: Largest compute 280 load 0.039420 is 13.1% of average load 0.301029 LDB: Average compute 0.011337 is 3.8% of average load 0.301029 LDB: TIME 53473.9 LOAD: AVG 0.301029 MAX 0.322823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53473.9 LOAD: AVG 0.301029 MAX 0.322823 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53473.9 LOAD: AVG 0.301029 MAX 0.318845 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53474 LDB: =============== DONE WITH MIGRATION ================ 53474 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47135000 WRITING COORDINATES TO RESTART FILE AT STEP 47135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47135000 67.2751 244.665 218.177 244.665 -80.5805 -62.9366 218.177 -62.9366 0.905123 GPRESSURE: 47135000 59.1403 254.064 255.704 268.72 -230.63 -302.176 207.092 -27.3176 211.023 PRESSAVG: 47135000 -29.3316 57.6526 -0.0220662 57.6526 51.9174 -12.6375 -0.0220662 -12.6375 5.88252 GPRESSAVG: 47135000 -29.9387 55.7129 1.37362 57.8705 51.3095 -12.3623 -2.79558 -14.9709 6.30366 TIMING: 47135000 CPU: 53472.6, 0.008946/step Wall: 53472.6, 0.008946/step, 7.11952 hours remaining, 3762.992188 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: 47135000 1866.4010 10286.6890 6901.4238 82.0871 -67864.0492 -557.7384 0.0000 0.0000 21897.3028 -27387.8840 309.4418 -49285.1868 -27220.6370 309.8184 -4.1334 13.1776 312124.5154 9.4895 9.2248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47135000 PRESSURE: 47135500 -542.54 98.3721 161.049 98.3721 -374.575 -276.052 161.049 -276.052 -504.357 GPRESSURE: 47135500 -608.477 302.93 210.487 77.9721 -483.521 -241.762 -86.4611 -380.199 -320.799 PRESSAVG: 47135500 15.4213 -41.1598 32.4472 -41.1598 38.5479 13.3347 32.4472 13.3347 -10.6489 GPRESSAVG: 47135500 15.9468 -39.6398 33.9698 -38.7377 36.212 14.3966 31.7351 12.6284 -11.1862 TIMING: 47135500 CPU: 53477, 0.00894253/step Wall: 53477, 0.00894252/step, 7.11552 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47135500 1847.3829 10383.6219 6848.5450 81.4435 -67980.1138 -563.6681 0.0000 0.0000 21893.6147 -27489.1739 309.3897 -49382.7886 -27316.6801 309.9445 -473.8240 -470.9322 312071.9902 14.4401 13.6575 PRESSURE: 47136000 -525.273 -105.02 -38.7601 -105.02 87.8055 343.033 -38.7601 343.033 143.677 GPRESSURE: 47136000 -341.55 -266.398 -3.73099 -15.097 -70.4452 287.947 -21.9467 153.555 153.871 PRESSAVG: 47136000 10.1579 -1.38756 35.174 -1.38756 -15.9768 -18.5087 35.174 -18.5087 -12.4119 GPRESSAVG: 47136000 7.86021 -0.816448 36.564 -1.73913 -15.0583 -20.1509 35.9579 -21.3324 -13.0801 TIMING: 47136000 CPU: 53481.5, 0.00898608/step Wall: 53481.5, 0.00898608/step, 7.14893 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47136000 1848.0867 10312.8629 6845.6531 82.5119 -67789.0115 -476.2822 0.0000 0.0000 21865.8844 -27310.2948 308.9979 -49176.1792 -27138.0028 308.8452 -97.9301 -86.0414 312820.2156 -6.0769 -6.7594 PRESSURE: 47136500 23.2418 -254.025 -107.173 -254.025 -515.713 -521.507 -107.173 -521.507 -238.177 GPRESSURE: 47136500 87.1158 -141.577 -137.662 -31.0654 -576.244 -541.604 -110.682 -477.19 -148.147 PRESSAVG: 47136500 35.2575 42.1321 32.2102 42.1321 65.6137 -11.2993 32.2102 -11.2993 -1.55284 GPRESSAVG: 47136500 35.7498 41.6378 29.4395 41.3028 65.5323 -10.8541 34.7608 -9.19468 0.142314 TIMING: 47136500 CPU: 53486, 0.00897211/step Wall: 53486, 0.00897211/step, 7.13656 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47136500 1876.4906 10331.0113 6779.7470 89.7017 -67568.6409 -787.7328 0.0000 0.0000 21984.4345 -27294.9886 310.6731 -49279.4231 -27120.4174 310.0853 -243.5495 -212.4248 311709.5753 33.1061 33.8081 LDB: ============= START OF LOAD BALANCING ============== 53488 LDB: ============== END OF LOAD BALANCING =============== 53488 LDB: =============== DONE WITH MIGRATION ================ 53488 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53488.3 LDB: Largest compute 280 load 0.038310 is 12.8% of average load 0.300168 LDB: Average compute 0.011339 is 3.8% of average load 0.300168 LDB: TIME 53488.3 LOAD: AVG 0.300168 MAX 0.325622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53488.3 LOAD: AVG 0.300168 MAX 0.325622 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53488.3 LOAD: AVG 0.300168 MAX 0.317803 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53488.3 LDB: =============== DONE WITH MIGRATION ================ 53488.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47137000 -691.655 193.181 -77.7186 193.181 187.398 278.091 -77.7186 278.091 -327.718 GPRESSURE: 47137000 -568.728 193.006 115.922 393.074 97.2046 213.73 -148.465 302.499 -243.029 PRESSAVG: 47137000 42.3205 42.0859 -84.6864 42.0859 -57.2858 -25.0014 -84.6864 -25.0014 -24.3828 GPRESSAVG: 47137000 42.8431 42.7204 -85.3813 41.6311 -57.1306 -25.9544 -85.2788 -25.7589 -23.0169 TIMING: 47137000 CPU: 53490.5, 0.00890154/step Wall: 53490.5, 0.00890154/step, 7.0792 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47137000 1857.3179 10326.4887 6864.6520 72.7384 -67459.7728 -832.9081 0.0000 0.0000 21954.8050 -27216.6788 310.2544 -49171.4838 -27039.9321 310.0187 -277.3250 -238.1841 312192.5033 -13.1160 -12.4348 PRESSURE: 47137500 -325.79 218.075 207.359 218.075 -428.086 -351.875 207.359 -351.875 205.273 GPRESSURE: 47137500 -227.212 129.113 80.4751 175.559 -407.701 -264.135 -150.789 -213.486 149.771 PRESSAVG: 47137500 25.1483 -61.7841 -64.1491 -61.7841 23.4734 19.0444 -64.1491 19.0444 9.49078 GPRESSAVG: 47137500 26.9913 -63.4744 -65.268 -60.6888 23.4753 20.1508 -64.5336 18.8639 8.57638 TIMING: 47137500 CPU: 53494.9, 0.00885746/step Wall: 53494.9, 0.00885746/step, 7.04291 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47137500 1917.8874 10400.1452 6841.2964 77.3954 -67827.5553 -605.8972 0.0000 0.0000 22052.3617 -27144.3664 311.6331 -49196.7281 -26976.2210 310.8151 -182.8674 -161.7140 310960.2478 19.3708 19.6810 PRESSURE: 47138000 42.0034 -125.259 165.916 -125.259 -324.953 -371.27 165.916 -371.27 -315.235 GPRESSURE: 47138000 47.0624 -114.768 195.33 93.988 -368.862 -341.137 -32.7978 -334.072 -238.619 PRESSAVG: 47138000 22.6381 -5.52281 -42.0671 -5.52281 32.3743 -11.8302 -42.0671 -11.8302 15.4323 GPRESSAVG: 47138000 23.0608 -5.66008 -41.4532 -6.01771 31.5528 -12.3829 -42.1784 -10.6159 16.6677 TIMING: 47138000 CPU: 53499.4, 0.00902022/step Wall: 53499.4, 0.00902022/step, 7.17108 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47138000 1886.5014 10409.3859 6844.2126 73.4039 -67760.2369 -605.8863 0.0000 0.0000 22023.7535 -27128.8659 311.2288 -49152.6194 -26953.3986 311.2063 -199.3951 -186.8063 311421.9560 23.4816 23.7605 LDB: ============= START OF LOAD BALANCING ============== 53502.2 LDB: ============== END OF LOAD BALANCING =============== 53502.2 LDB: =============== DONE WITH MIGRATION ================ 53502.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53502.6 LDB: Largest compute 280 load 0.038664 is 12.8% of average load 0.302067 LDB: Average compute 0.011362 is 3.8% of average load 0.302067 LDB: TIME 53502.6 LOAD: AVG 0.302067 MAX 0.329051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53502.6 LOAD: AVG 0.302067 MAX 0.329051 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53502.6 LOAD: AVG 0.302067 MAX 0.319916 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53502.6 LDB: =============== DONE WITH MIGRATION ================ 53502.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47138500 -162.14 36.8468 23.6694 36.8468 34.551 -451.836 23.6694 -451.836 -58.3341 GPRESSURE: 47138500 -232.909 -16.2183 -30.8919 -67.1769 115.873 -491.365 -58.8272 -284.095 -101.224 PRESSAVG: 47138500 -20.1391 -50.6696 -25.9094 -50.6696 17.6403 -4.7509 -25.9094 -4.7509 -12.5544 GPRESSAVG: 47138500 -20.0072 -49.3859 -26.6241 -50.4445 17.3563 -6.33405 -25.4416 -5.53485 -12.3646 TIMING: 47138500 CPU: 53503.9, 0.00899399/step Wall: 53503.9, 0.00899399/step, 7.14897 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47138500 1914.2800 10522.2302 6804.0373 84.7520 -67724.2487 -643.8697 0.0000 0.0000 21916.0037 -27126.8151 309.7061 -49042.8188 -26967.3494 310.4421 -61.9745 -72.7534 312069.5307 -5.0177 -5.0051 PRESSURE: 47139000 473.116 -57.102 -50.9294 -57.102 744.512 -151.051 -50.9294 -151.051 -9.22657 GPRESSURE: 47139000 544.041 102.388 -87.9378 -176.116 733.511 -122.666 112.6 -184.514 -82.0895 PRESSAVG: 47139000 30.4064 -5.71966 23.7179 -5.71966 -14.0648 -46.9966 23.7179 -46.9966 -27.2327 GPRESSAVG: 47139000 30.7221 -5.06641 22.339 -3.79914 -11.9025 -47.5075 23.0454 -50.1716 -26.5698 TIMING: 47139000 CPU: 53508.4, 0.00893361/step Wall: 53508.4, 0.00893361/step, 7.09973 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47139000 1908.2000 10309.8150 6922.9675 84.7535 -67876.8043 -412.8483 0.0000 0.0000 22086.9110 -26977.0057 312.1213 -49063.9167 -26803.3647 311.6164 402.8004 398.4873 312735.6681 -3.6304 -2.5834 PRESSURE: 47139500 199.459 466.877 221.289 466.877 127.546 -341.11 221.289 -341.11 -236.343 GPRESSURE: 47139500 -17.2779 409.605 168.969 517.219 229.338 -269.341 287.424 -481.448 -67.919 PRESSAVG: 47139500 -19.2444 -12.0315 -27.6602 -12.0315 4.20114 -21.5779 -27.6602 -21.5779 9.15185 GPRESSAVG: 47139500 -20.2281 -12.8029 -27.6216 -11.6226 5.30587 -21.8231 -27.647 -20.7487 8.59956 TIMING: 47139500 CPU: 53512.8, 0.00888776/step Wall: 53512.8, 0.00888776/step, 7.06206 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47139500 1896.9839 10343.6668 6932.6603 87.8594 -67733.1280 -598.5274 0.0000 0.0000 22080.1728 -26990.3122 312.0261 -49070.4850 -26813.5848 311.2009 30.2205 48.0472 311564.2424 -1.9638 -2.1076 LDB: ============= START OF LOAD BALANCING ============== 53516.5 LDB: ============== END OF LOAD BALANCING =============== 53516.5 LDB: =============== DONE WITH MIGRATION ================ 53516.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53516.9 LDB: Largest compute 84 load 0.039038 is 13.0% of average load 0.300352 LDB: Average compute 0.011344 is 3.8% of average load 0.300352 LDB: TIME 53516.9 LOAD: AVG 0.300352 MAX 0.326801 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53516.9 LOAD: AVG 0.300352 MAX 0.326801 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53516.9 LOAD: AVG 0.300352 MAX 0.317986 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53516.9 LDB: =============== DONE WITH MIGRATION ================ 53516.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47140000 WRITING COORDINATES TO RESTART FILE AT STEP 47140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47140000 138.448 217.872 62.7264 217.872 225.457 115.101 62.7264 115.101 -129.007 GPRESSURE: 47140000 94.593 152.03 -16.7207 360.93 219.384 41.978 -257.915 35.6075 33.2163 PRESSAVG: 47140000 29.7902 20.296 -28.4389 20.296 19.6769 36.7296 -28.4389 36.7296 -20.0981 GPRESSAVG: 47140000 29.7692 19.1335 -27.3792 20.2127 19.0771 36.8362 -29.0922 37.7928 -20.8371 TIMING: 47140000 CPU: 53517.3, 0.00894846/step Wall: 53517.3, 0.00894846/step, 7.10905 hours remaining, 3762.992188 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: 47140000 1871.8621 10321.2719 6810.1578 83.0989 -67773.7292 -593.9066 0.0000 0.0000 21874.6156 -27406.6297 309.1212 -49281.2452 -27239.7822 310.2137 78.2994 115.7312 312730.2856 9.7897 9.3364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47140000 PRESSURE: 47140500 -166.061 83.6847 -30.5153 83.6847 -329.774 151.773 -30.5153 151.773 -90.5521 GPRESSURE: 47140500 -317.27 265.732 -143.827 81.1762 -373.19 384.687 45.3658 112.129 142.276 PRESSAVG: 47140500 17.7694 10.7635 -52.9711 10.7635 35.4955 38.9277 -52.9711 38.9277 4.65344 GPRESSAVG: 47140500 16.6993 11.2457 -53.3524 10.3969 35.7815 40.5708 -51.2339 38.042 3.07683 TIMING: 47140500 CPU: 53521.7, 0.00890148/step Wall: 53521.7, 0.00890148/step, 7.0705 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47140500 1886.8980 10387.2324 6909.9014 88.1080 -67532.1079 -798.6216 0.0000 0.0000 21890.1722 -27168.4175 309.3411 -49058.5898 -26997.2292 309.8965 -195.4623 -182.7280 311714.2489 19.3061 18.5192 PRESSURE: 47141000 432.25 -245.377 44.9964 -245.377 849.096 -111.831 44.9964 -111.831 98.348 GPRESSURE: 47141000 470.862 -238.739 94.591 -314.939 779.353 -2.46359 191.424 -109.922 147.418 PRESSAVG: 47141000 -54.5721 -113.292 -34.6033 -113.292 21.8821 48.3099 -34.6033 48.3099 -9.57546 GPRESSAVG: 47141000 -55.085 -112.422 -34.6653 -112.398 21.5279 48.5025 -31.2213 47.919 -8.69678 TIMING: 47141000 CPU: 53526.2, 0.00886389/step Wall: 53526.2, 0.00886389/step, 7.03941 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47141000 1892.4635 10249.9870 6808.3428 79.5325 -68290.7157 -238.6236 0.0000 0.0000 22335.2390 -27163.7744 315.6305 -49499.0135 -26984.2004 309.9070 459.8980 465.8777 312642.7070 -14.0885 -14.0847 LDB: ============= START OF LOAD BALANCING ============== 53530.8 LDB: ============== END OF LOAD BALANCING =============== 53530.8 LDB: =============== DONE WITH MIGRATION ================ 53530.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53531.1 LDB: Largest compute 122 load 0.036683 is 12.2% of average load 0.300333 LDB: Average compute 0.011315 is 3.8% of average load 0.300333 LDB: TIME 53531.1 LOAD: AVG 0.300333 MAX 0.323025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53531.2 LOAD: AVG 0.300333 MAX 0.323025 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53531.2 LOAD: AVG 0.300333 MAX 0.31833 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53531.2 LDB: =============== DONE WITH MIGRATION ================ 53531.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47141500 -305.449 -169.869 -207.699 -169.869 -342.44 -115.744 -207.699 -115.744 844.022 GPRESSURE: 47141500 -239.775 -222.077 -138.247 -240.097 -264.064 -236.536 -231.263 -128.985 820.901 PRESSAVG: 47141500 35.2411 -77.3431 -22.5114 -77.3431 -0.698647 27.3866 -22.5114 27.3866 21.0142 GPRESSAVG: 47141500 34.984 -77.0787 -23.5225 -78.6031 1.35116 25.5527 -22.5115 27.5586 21.6885 TIMING: 47141500 CPU: 53530.6, 0.00894729/step Wall: 53530.6, 0.0089473/step, 7.1044 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47141500 1861.5066 10391.4971 6841.3976 82.5284 -67510.1380 -648.3113 0.0000 0.0000 21713.8479 -27267.6717 306.8493 -48981.5195 -27099.3310 310.4371 65.3779 105.6874 312280.6124 18.5189 19.3412 PRESSURE: 47142000 410.344 67.587 -265.569 67.587 427.867 -342.317 -265.569 -342.317 103.312 GPRESSURE: 47142000 428.065 296.666 -245.35 54.5679 366.964 -394.612 -221.226 -260.959 211.354 PRESSAVG: 47142000 -41.0371 -75.4687 -30.2591 -75.4687 64.8046 -0.818004 -30.2591 -0.818004 6.32314 GPRESSAVG: 47142000 -40.9938 -76.7635 -28.8168 -73.3442 65.1868 -0.676287 -28.7614 1.36018 7.27162 TIMING: 47142000 CPU: 53535.1, 0.00885749/step Wall: 53535.1, 0.00885749/step, 7.03186 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47142000 1935.7836 10289.6527 6840.8627 85.2381 -67738.5917 -428.6392 0.0000 0.0000 22116.8558 -26898.8379 312.5445 -49015.6936 -26729.7982 310.5894 313.8413 335.4610 311989.6923 10.0302 10.4882 PRESSURE: 47142500 267.514 3.99599 -34.6067 3.99599 345.714 -186.243 -34.6067 -186.243 612.195 GPRESSURE: 47142500 245.244 -83.3607 -101.641 -127.186 441.026 -125.548 -146.276 -212.411 636.788 PRESSAVG: 47142500 -68.0428 -42.0415 -21.5326 -42.0415 21.6269 25.6263 -21.5326 25.6263 -7.75388 GPRESSAVG: 47142500 -67.8475 -43.2652 -21.283 -44.9149 22.8033 26.5593 -20.763 27.214 -7.65788 TIMING: 47142500 CPU: 53539.5, 0.00887184/step Wall: 53539.5, 0.00887184/step, 7.04202 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47142500 1835.6233 10285.8697 6797.9692 86.2774 -67747.7211 -572.8199 0.0000 0.0000 21807.3429 -27507.4585 308.1706 -49314.8013 -27339.5353 310.0823 408.4747 441.0194 311662.0843 -18.0566 -17.5674 LDB: ============= START OF LOAD BALANCING ============== 53545 LDB: ============== END OF LOAD BALANCING =============== 53545 LDB: =============== DONE WITH MIGRATION ================ 53545 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53545.4 LDB: Largest compute 122 load 0.040427 is 13.4% of average load 0.301368 LDB: Average compute 0.011359 is 3.8% of average load 0.301368 LDB: TIME 53545.4 LOAD: AVG 0.301368 MAX 0.323443 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53545.4 LOAD: AVG 0.301368 MAX 0.323443 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53545.4 LOAD: AVG 0.301368 MAX 0.317099 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53545.4 LDB: =============== DONE WITH MIGRATION ================ 53545.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47143000 257.259 -104.73 124.991 -104.73 186.171 24.9831 124.991 24.9831 840.235 GPRESSURE: 47143000 254.441 -266.128 -11.8393 -51.9843 275.839 -11.8998 102.544 24.313 801.248 PRESSAVG: 47143000 24.8878 -51.0431 55.5131 -51.0431 69.5082 -28.9476 55.5131 -28.9476 36.9537 GPRESSAVG: 47143000 25.3978 -53.2358 54.8392 -49.2566 69.6585 -28.1659 56.4531 -29.166 37.9339 TIMING: 47143000 CPU: 53544, 0.00893372/step Wall: 53544, 0.00893373/step, 7.0899 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47143000 1863.2611 10478.4628 6862.2751 87.1057 -67918.4665 -461.6939 0.0000 0.0000 21842.0286 -27247.0269 308.6607 -49089.0556 -27090.2884 308.8116 427.8879 443.8426 311180.4872 43.7832 44.3301 PRESSURE: 47143500 -490.388 196.087 1.83026 196.087 -125.075 85.2747 1.83026 85.2747 157.127 GPRESSURE: 47143500 -503.275 294.148 -8.608 208.052 -58.5456 -62.859 -93.3003 -74.244 207.419 PRESSAVG: 47143500 4.68239 18.9205 -11.3925 18.9205 35.1538 -9.14863 -11.3925 -9.14863 -20.7988 GPRESSAVG: 47143500 4.34061 19.9785 -12.3643 17.9294 33.9578 -9.69093 -10.0394 -10.0512 -20.5395 TIMING: 47143500 CPU: 53548.4, 0.00889674/step Wall: 53548.4, 0.00889674/step, 7.05931 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47143500 1886.7093 10256.7213 6771.4539 94.1789 -67609.2724 -642.6404 0.0000 0.0000 21988.8616 -27253.9877 310.7357 -49242.8493 -27093.9530 310.0271 -152.7788 -118.1339 310889.2093 6.3458 5.9196 PRESSURE: 47144000 -209.412 504.535 -125.772 504.535 -70.4466 -201.18 -125.772 -201.18 -473.419 GPRESSURE: 47144000 -125.16 465.422 59.7576 376.723 -92.1554 -197.145 -201.417 -231.714 -486.364 PRESSAVG: 47144000 0.364328 -21.4748 -12.4867 -21.4748 24.1393 1.45889 -12.4867 1.45889 -13.2428 GPRESSAVG: 47144000 -0.838811 -22.6227 -12.4346 -20.9358 24.0949 1.75248 -13.1203 0.303751 -11.1647 TIMING: 47144000 CPU: 53552.9, 0.00889208/step Wall: 53552.9, 0.00889208/step, 7.05438 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47144000 1830.9379 10354.0998 6860.7589 88.0973 -67611.9343 -651.8279 0.0000 0.0000 22036.9158 -27092.9525 311.4148 -49129.8683 -26920.4306 310.0702 -251.0923 -234.5598 311899.7152 3.7536 4.0305 PRESSURE: 47144500 -745.972 11.812 -24.8804 11.812 -521.761 82.8397 -24.8804 82.8397 -177.213 GPRESSURE: 47144500 -674.347 14.0366 18.1784 44.4535 -456.73 -36.1058 -14.3985 132.228 -214.575 PRESSAVG: 47144500 -47.2485 59.2682 -12.2439 59.2682 49.9024 -13.9665 -12.2439 -13.9665 -24.3524 GPRESSAVG: 47144500 -47.5139 59.0976 -9.96308 61.1109 52.404 -13.8763 -12.4979 -14.8832 -26.4529 TIMING: 47144500 CPU: 53557.3, 0.00891359/step Wall: 53557.3, 0.00891359/step, 7.07021 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47144500 1922.0339 10378.5176 6826.7727 84.2453 -67426.7390 -663.5261 0.0000 0.0000 21870.2157 -27008.4798 309.0591 -48878.6955 -26842.9516 310.6549 -481.6485 -448.5507 313225.7935 -7.2328 -7.1876 LDB: ============= START OF LOAD BALANCING ============== 53559.3 LDB: ============== END OF LOAD BALANCING =============== 53559.3 LDB: =============== DONE WITH MIGRATION ================ 53559.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53559.6 LDB: Largest compute 122 load 0.038135 is 12.7% of average load 0.299651 LDB: Average compute 0.011301 is 3.8% of average load 0.299651 LDB: TIME 53559.6 LOAD: AVG 0.299651 MAX 0.332271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53559.6 LOAD: AVG 0.299651 MAX 0.332271 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53559.6 LOAD: AVG 0.299651 MAX 0.317348 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53559.6 LDB: =============== DONE WITH MIGRATION ================ 53559.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47145000 WRITING COORDINATES TO RESTART FILE AT STEP 47145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47145000 266.74 -301.629 32.5571 -301.629 325.551 49.2846 32.5571 49.2846 619.152 GPRESSURE: 47145000 153.471 -182.844 141.396 -266.363 638.325 -5.42901 -58.0942 -26.8926 507.686 PRESSAVG: 47145000 -57.1884 72.1747 2.75197 72.1747 38.6537 23.9751 2.75197 23.9751 19.77 GPRESSAVG: 47145000 -58.1945 71.5644 1.71897 71.8497 39.5313 25.2757 0.718091 25.0633 20.6272 TIMING: 47145000 CPU: 53561.8, 0.00901947/step Wall: 53561.8, 0.00901947/step, 7.15294 hours remaining, 3762.992188 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: 47145000 1891.8035 10263.0946 6810.8426 89.6187 -67639.3383 -566.3691 0.0000 0.0000 21980.8051 -27169.5428 310.6219 -49150.3478 -27002.8126 310.5063 403.8145 433.1607 311108.8614 0.4118 0.6547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47145000 PRESSURE: 47145500 -572.257 76.7512 48.5382 76.7512 -24.827 21.4506 48.5382 21.4506 -472.969 GPRESSURE: 47145500 -386.417 79.9421 -178.447 128.454 -100.27 -176.025 227.643 219.402 -576.214 PRESSAVG: 47145500 -78.7062 -0.481583 -1.18369 -0.481583 96.6548 -4.48823 -1.18369 -4.48823 6.12301 GPRESSAVG: 47145500 -78.6533 -0.506117 -3.27412 1.44211 95.8053 -6.23738 0.740025 -6.17212 5.99153 TIMING: 47145500 CPU: 53566.3, 0.00902366/step Wall: 53566.3, 0.00902366/step, 7.15501 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47145500 1881.9751 10414.7747 6874.3741 82.0866 -67778.3719 -665.7153 0.0000 0.0000 22107.4224 -27083.4542 312.4111 -49190.8766 -26911.1130 310.2408 -356.6843 -354.3002 312350.3192 8.0239 7.7145 PRESSURE: 47146000 -275.558 -66.9245 491.886 -66.9245 -500.653 130.063 491.886 130.063 -306.107 GPRESSURE: 47146000 -198.198 -324.419 648.445 6.37726 -398.294 265.627 321.309 214.794 -398.014 PRESSAVG: 47146000 -1.0656 11.7999 7.82369 11.7999 9.1767 -4.26405 7.82369 -4.26405 19.8589 GPRESSAVG: 47146000 -1.81621 11.343 7.62033 10.7189 8.86983 -4.21391 8.22673 -2.7138 19.8034 TIMING: 47146000 CPU: 53570.9, 0.00904568/step Wall: 53570.9, 0.00904568/step, 7.17121 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47146000 1890.5056 10428.1757 6810.8767 86.0483 -67448.7740 -730.7058 0.0000 0.0000 21969.8084 -26994.0651 310.4665 -48963.8736 -26823.6172 311.5123 -360.7727 -331.5020 311189.5366 9.3233 8.9523 LDB: ============= START OF LOAD BALANCING ============== 53573.7 LDB: ============== END OF LOAD BALANCING =============== 53573.7 LDB: =============== DONE WITH MIGRATION ================ 53573.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53574.1 LDB: Largest compute 280 load 0.039402 is 13.2% of average load 0.299193 LDB: Average compute 0.011313 is 3.8% of average load 0.299193 LDB: TIME 53574.1 LOAD: AVG 0.299193 MAX 0.323395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53574.1 LOAD: AVG 0.299193 MAX 0.323395 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53574.1 LOAD: AVG 0.299193 MAX 0.317012 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53574.1 LDB: =============== DONE WITH MIGRATION ================ 53574.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47146500 -218.763 201.991 -157.035 201.991 76.8546 409.322 -157.035 409.322 -292.63 GPRESSURE: 47146500 -321.753 152.522 -194.748 258.228 177.113 372.471 -158.411 42.1432 -278.127 PRESSAVG: 47146500 -35.2751 28.2355 15.1545 28.2355 -4.37848 30.8146 15.1545 30.8146 -38.1732 GPRESSAVG: 47146500 -36.1332 26.2582 17.3795 29.9906 -2.46171 28.1038 14.1175 28.7405 -36.7109 TIMING: 47146500 CPU: 53575.4, 0.00903518/step Wall: 53575.4, 0.00903518/step, 7.16164 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47146500 1852.4361 10533.8092 6815.9496 85.4599 -67491.3508 -691.6638 0.0000 0.0000 22051.8968 -26843.4630 311.6265 -48895.3598 -26664.9748 311.3513 -144.8463 -140.9227 311669.7387 -25.9423 -25.1019 PRESSURE: 47147000 211.34 -275.795 376.438 -275.795 -75.1931 77.6349 376.438 77.6349 307.453 GPRESSURE: 47147000 402.337 93.7107 512.986 -384.868 -34.4092 -32.3824 355.347 22.5971 146.158 PRESSAVG: 47147000 7.15789 23.9545 -24.6954 23.9545 53.5405 22.7748 -24.6954 22.7748 12.6441 GPRESSAVG: 47147000 8.91514 26.3954 -22.2403 23.3504 53.9724 21.3331 -24.3506 22.8268 11.1293 TIMING: 47147000 CPU: 53579.9, 0.00902393/step Wall: 53579.9, 0.00902393/step, 7.15147 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47147000 1894.0220 10349.0839 6807.8932 74.4299 -67749.3464 -481.3460 0.0000 0.0000 21939.8854 -27165.3780 310.0436 -49105.2634 -27001.1344 311.2839 147.8666 171.3617 311038.1885 24.4475 24.6723 PRESSURE: 47147500 -269.958 468.358 3.22623 468.358 -365.338 286.949 3.22623 286.949 95.643 GPRESSURE: 47147500 -281.752 374.815 -69.0902 381.877 -211.316 215.304 39.2124 241.217 16.5002 PRESSAVG: 47147500 25.4138 26.3007 51.1805 26.3007 -1.36094 -44.6969 51.1805 -44.6969 -11.113 GPRESSAVG: 47147500 25.4005 26.0156 50.2147 24.8961 -2.14211 -46.0262 49.6786 -43.4866 -12.7185 TIMING: 47147500 CPU: 53584.4, 0.00903858/step Wall: 53584.4, 0.00903858/step, 7.16182 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47147500 1910.6063 10396.4561 6828.3891 75.7956 -67703.0184 -524.7568 0.0000 0.0000 22156.2417 -26860.2864 313.1010 -49016.5281 -26681.0402 311.6763 -179.8842 -158.8561 312020.1831 4.3133 3.5133 LDB: ============= START OF LOAD BALANCING ============== 53588.1 LDB: ============== END OF LOAD BALANCING =============== 53588.1 LDB: =============== DONE WITH MIGRATION ================ 53588.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53588.5 LDB: Largest compute 2536 load 0.040278 is 13.4% of average load 0.301070 LDB: Average compute 0.011350 is 3.8% of average load 0.301070 LDB: TIME 53588.5 LOAD: AVG 0.30107 MAX 0.321462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53588.5 LOAD: AVG 0.30107 MAX 0.321462 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53588.5 LOAD: AVG 0.30107 MAX 0.31898 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53588.5 LDB: =============== DONE WITH MIGRATION ================ 53588.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47148000 218.686 -223.594 574.899 -223.594 102.316 -376.368 574.899 -376.368 325.125 GPRESSURE: 47148000 237.895 -108.968 731.427 -166.619 220.918 -236.091 315.12 -368.051 166.001 PRESSAVG: 47148000 36.0744 8.47938 25.1751 8.47938 -11.8172 70.7782 25.1751 70.7782 -11.5344 GPRESSAVG: 47148000 35.4157 9.48803 24.9657 10.6005 -12.4512 69.9402 27.0618 69.7623 -12.3883 TIMING: 47148000 CPU: 53588.9, 0.00901588/step Wall: 53588.9, 0.00901589/step, 7.14259 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47148000 1899.8981 10415.1211 6820.5233 88.2133 -67544.5419 -670.0961 0.0000 0.0000 22247.6412 -26743.2412 314.3927 -48990.8823 -26566.3639 312.5295 215.3753 208.2714 310823.5154 4.2409 3.5254 PRESSURE: 47148500 -246.41 -64.3585 594.849 -64.3585 304.208 343.628 594.849 343.628 -35.762 GPRESSURE: 47148500 -200.194 -45.7577 531.989 7.52644 254.844 322.547 540.106 321.839 67.6545 PRESSAVG: 47148500 -70.2774 24.3781 104.658 24.3781 -7.24582 9.65467 104.658 9.65467 -22.2481 GPRESSAVG: 47148500 -68.6373 24.2257 103.96 23.5088 -9.24354 11.5172 101.193 7.57866 -22.1288 TIMING: 47148500 CPU: 53593.4, 0.0090254/step Wall: 53593.4, 0.0090254/step, 7.14887 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47148500 1845.4470 10458.1136 6861.5693 78.8408 -67708.9800 -450.0877 0.0000 0.0000 21968.5971 -26946.4999 310.4493 -48915.0970 -26777.8434 311.5107 7.3453 40.7682 314103.0281 -33.2571 -33.3365 PRESSURE: 47149000 -545.995 -34.4348 -15.9684 -34.4348 -214.65 -117.923 -15.9684 -117.923 139.484 GPRESSURE: 47149000 -541.537 162.11 -214.282 118.045 -242.069 -235.277 -139.401 111.3 289.223 PRESSAVG: 47149000 -102.356 9.43021 8.81895 9.43021 65.0215 33.4782 8.81895 33.4782 -22.3882 GPRESSAVG: 47149000 -99.7517 8.64727 7.36906 13.0409 64.6839 32.3613 10.3185 32.7327 -21.7837 TIMING: 47149000 CPU: 53597.9, 0.00896095/step Wall: 53597.9, 0.00896095/step, 7.09657 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47149000 1866.8253 10463.1636 6898.8937 84.7684 -67660.1476 -659.3368 0.0000 0.0000 21998.8859 -27006.9473 310.8774 -49005.8333 -26833.4486 311.1192 -207.0534 -164.7943 313070.4995 -19.9074 -18.9505 LDB: ============= START OF LOAD BALANCING ============== 53602.5 LDB: ============== END OF LOAD BALANCING =============== 53602.5 LDB: =============== DONE WITH MIGRATION ================ 53602.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53602.9 LDB: Largest compute 280 load 0.043071 is 14.3% of average load 0.300467 LDB: Average compute 0.011339 is 3.8% of average load 0.300467 LDB: TIME 53602.9 LOAD: AVG 0.300467 MAX 0.324849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53602.9 LOAD: AVG 0.300467 MAX 0.324849 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53602.9 LOAD: AVG 0.300467 MAX 0.317886 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53602.9 LDB: =============== DONE WITH MIGRATION ================ 53602.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47149500 -464.3 154.974 -54.9863 154.974 75.6246 347.373 -54.9863 347.373 -316.525 GPRESSURE: 47149500 -425.926 218.835 -91.5947 192.325 44.6863 352.43 -92.6581 161.518 -257.417 PRESSAVG: 47149500 -55.8219 37.7685 51.43 37.7685 105.385 22.056 51.43 22.056 11.0592 GPRESSAVG: 47149500 -55.0538 39.0548 51.7447 37.5726 105.673 20.8464 50.7668 20.8061 10.4743 TIMING: 47149500 CPU: 53602.4, 0.00895373/step Wall: 53602.4, 0.00895373/step, 7.08961 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47149500 1838.0970 10383.7071 6824.0903 76.1564 -67604.7544 -650.2637 0.0000 0.0000 22166.9485 -26966.0187 313.2523 -49132.9673 -26793.6695 311.0147 -235.0668 -212.8855 312565.8780 20.2076 20.3644 WRITING COORDINATES TO DCD FILE AT STEP 47150000 WRITING COORDINATES TO RESTART FILE AT STEP 47150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47150000 24.5433 224.833 -590.593 224.833 -128.278 460.873 -590.593 460.873 167.44 GPRESSURE: 47150000 -88.3505 348.995 -459.491 314.754 -146.62 498.025 -577.452 254.242 348.22 PRESSAVG: 47150000 -8.20467 31.7737 -47.0528 31.7737 31.5748 4.02344 -47.0528 4.02344 -11.1462 GPRESSAVG: 47150000 -8.30791 30.0959 -47.346 34.1978 31.7671 4.53427 -47.8239 5.88335 -11.0167 TIMING: 47150000 CPU: 53606.9, 0.00894975/step Wall: 53606.9, 0.00894974/step, 7.08521 hours remaining, 3762.992188 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: 47150000 1952.7228 10315.8620 6807.1315 85.6636 -67739.0278 -494.5039 0.0000 0.0000 22175.6348 -26896.5171 313.3751 -49072.1518 -26726.3204 310.8199 21.2350 37.7499 312626.5114 4.0746 4.1475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47150000 PRESSURE: 47150500 -475.115 397.737 -102.28 397.737 51.8266 104.407 -102.28 104.407 -92.1497 GPRESSURE: 47150500 -237.29 363.041 -42.7577 211.127 -8.09359 143.248 -29.7628 52.9687 -178.963 PRESSAVG: 47150500 29.4845 -1.06052 -90.8748 -1.06052 -8.10693 26.6564 -90.8748 26.6564 31.6895 GPRESSAVG: 47150500 30.4998 -0.519226 -90.8221 -3.29051 -8.17631 26.8136 -89.5086 27.1585 32.0209 TIMING: 47150500 CPU: 53611.3, 0.00891185/step Wall: 53611.3, 0.00891185/step, 7.05398 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47150500 1890.5356 10499.5584 6835.0244 74.0528 -67577.3574 -684.7274 0.0000 0.0000 22066.2561 -26896.6577 311.8294 -48962.9137 -26728.7408 311.3465 -171.8128 -141.4491 311414.2116 17.6890 18.1148 LDB: ============= START OF LOAD BALANCING ============== 53616.8 LDB: ============== END OF LOAD BALANCING =============== 53616.8 LDB: =============== DONE WITH MIGRATION ================ 53616.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53617.2 LDB: Largest compute 280 load 0.037750 is 12.6% of average load 0.300241 LDB: Average compute 0.011336 is 3.8% of average load 0.300241 LDB: TIME 53617.2 LOAD: AVG 0.300241 MAX 0.323134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53617.2 LOAD: AVG 0.300241 MAX 0.323134 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53617.2 LOAD: AVG 0.300241 MAX 0.31722 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53617.2 LDB: =============== DONE WITH MIGRATION ================ 53617.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47151000 -24.2444 188.158 272.703 188.158 175.732 -165.71 272.703 -165.71 367.402 GPRESSURE: 47151000 68.765 117.274 442.368 0.589634 157.65 -170.392 55.405 -3.15688 346.731 PRESSAVG: 47151000 15.2595 12.4405 18.9381 12.4405 -44.2172 17.2828 18.9381 17.2828 2.058 GPRESSAVG: 47151000 15.2885 13.2041 19.5822 11.4296 -44.3762 16.7883 16.3684 19.758 2.10358 TIMING: 47151000 CPU: 53615.8, 0.00891253/step Wall: 53615.8, 0.00891253/step, 7.05328 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47151000 1850.7475 10418.3192 6866.3238 86.9646 -67376.1303 -878.8621 0.0000 0.0000 22100.6135 -26932.0238 312.3149 -49032.6373 -26757.3724 311.7414 172.9632 191.0488 311913.1155 -8.9666 -8.9947 PRESSURE: 47151500 -447.836 -174.465 -71.9853 -174.465 -163.588 311.779 -71.9853 311.779 -548.193 GPRESSURE: 47151500 -383.484 -87.194 47.327 -273.55 -150.157 285.214 86.0385 358.719 -550.624 PRESSAVG: 47151500 -51.2293 27.4322 -12.4824 27.4322 43.5747 49.8587 -12.4824 49.8587 8.68867 GPRESSAVG: 47151500 -49.7216 27.4451 -13.9497 28.1605 40.5378 50.5359 -11.1502 47.9513 9.5974 TIMING: 47151500 CPU: 53620.2, 0.00892353/step Wall: 53620.2, 0.00892353/step, 7.06074 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47151500 1882.5314 10399.4191 6822.2243 77.8962 -67456.3074 -773.6238 0.0000 0.0000 21864.0353 -27183.8250 308.9717 -49047.8602 -27018.8888 311.2137 -386.5390 -361.4214 311499.0439 0.3447 0.1379 PRESSURE: 47152000 108.82 242.767 149.909 242.767 146.001 -90.3249 149.909 -90.3249 501.393 GPRESSURE: 47152000 499.265 344.36 187.175 327.346 58.233 -132.999 94.0998 -128.566 261.339 PRESSAVG: 47152000 28.0333 31.1259 -28.8846 31.1259 -1.70694 19.2251 -28.8846 19.2251 -14.8449 GPRESSAVG: 47152000 28.3051 30.6492 -27.7426 31.5708 -2.03391 19.5602 -29.1386 22.0054 -17.5312 TIMING: 47152000 CPU: 53624.7, 0.00895267/step Wall: 53624.7, 0.00895267/step, 7.08256 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47152000 1847.5784 10337.5080 6857.6753 96.9150 -68017.4921 -362.6232 0.0000 0.0000 21905.8587 -27334.5799 309.5628 -49240.4386 -27166.9315 309.9462 252.0716 272.9457 311625.2249 3.8272 2.9133 PRESSURE: 47152500 219.025 -230.665 36.2107 -230.665 410.593 -260.945 36.2107 -260.945 396.997 GPRESSURE: 47152500 301.995 -21.8429 -57.3469 -339.293 360.54 -151.216 80.0213 -127.91 454.473 PRESSAVG: 47152500 -20.3562 4.47572 -24.4228 4.47572 42.8 32.49 -24.4228 32.49 -4.02842 GPRESSAVG: 47152500 -21.9805 5.74984 -25.74 3.09577 42.113 33.8035 -27.2895 30.9909 -3.16715 TIMING: 47152500 CPU: 53629.2, 0.00896443/step Wall: 53629.2, 0.00896443/step, 7.09062 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47152500 1823.6032 10408.1256 6827.6333 80.0912 -67911.9801 -320.5100 0.0000 0.0000 21774.7735 -27318.2633 307.7103 -49093.0368 -27139.0060 309.2907 342.2050 372.3361 311763.7868 6.1384 5.6551 LDB: ============= START OF LOAD BALANCING ============== 53631.1 LDB: ============== END OF LOAD BALANCING =============== 53631.1 LDB: =============== DONE WITH MIGRATION ================ 53631.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53631.5 LDB: Largest compute 280 load 0.042298 is 14.1% of average load 0.300812 LDB: Average compute 0.011335 is 3.8% of average load 0.300812 LDB: TIME 53631.5 LOAD: AVG 0.300812 MAX 0.320618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53631.5 LOAD: AVG 0.300812 MAX 0.320618 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53631.5 LOAD: AVG 0.300812 MAX 0.318687 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53631.5 LDB: =============== DONE WITH MIGRATION ================ 53631.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47153000 237.502 156.422 61.8072 156.422 141.088 207.954 61.8072 207.954 -50.4659 GPRESSURE: 47153000 261.521 113.78 -84.7872 262.529 231.681 59.7802 80.5324 313.54 -137.464 PRESSAVG: 47153000 49.8754 21.7345 -53.6781 21.7345 -51.2782 79.4404 -53.6781 79.4404 -34.6331 GPRESSAVG: 47153000 51.6009 16.2348 -53.1996 21.146 -51.2764 78.7482 -53.9135 78.8723 -34.997 TIMING: 47153000 CPU: 53633.6, 0.00885665/step Wall: 53633.6, 0.00885665/step, 7.00413 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47153000 1831.1880 10326.6047 6863.4395 82.6159 -67640.7227 -595.7151 0.0000 0.0000 22186.7101 -26945.8796 313.5316 -49132.5897 -26768.8363 309.8096 109.3746 118.5796 311044.7620 -12.0119 -11.5575 PRESSURE: 47153500 -58.5221 144.365 -437.498 144.365 -519.878 366.173 -437.498 366.173 -29.1372 GPRESSURE: 47153500 -221.014 19.3194 -597.528 289.281 -319.988 249.28 -389.32 321.065 -95.9384 PRESSAVG: 47153500 4.34083 16.5599 -58.3571 16.5599 -25.5581 60.1844 -58.3571 60.1844 5.34591 GPRESSAVG: 47153500 3.58204 19.313 -58.2439 17.4235 -25.6403 60.1265 -58.1672 61.0883 4.57652 TIMING: 47153500 CPU: 53638, 0.00880076/step Wall: 53638, 0.00880076/step, 6.95871 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47153500 1822.3866 10251.1923 6815.3330 89.9370 -67363.1767 -746.2684 0.0000 0.0000 22021.6190 -27108.9771 311.1986 -49130.5962 -26930.0571 310.3357 -202.5125 -212.3134 313900.7215 -5.2905 -5.8272 PRESSURE: 47154000 198.241 606.873 206.975 606.873 198.177 53.2124 206.975 53.2124 -297.734 GPRESSURE: 47154000 170.078 702.613 136.453 676.947 48.5305 -34.8672 179.29 -68.5682 -162.038 PRESSAVG: 47154000 -23.41 3.39616 31.8115 3.39616 24.5653 30.9274 31.8115 30.9274 -3.17562 GPRESSAVG: 47154000 -23.7993 1.83863 31.2243 3.24358 25.1323 30.9178 32.0106 30.6506 -1.83533 TIMING: 47154000 CPU: 53642.5, 0.00886559/step Wall: 53642.5, 0.00886559/step, 7.00874 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47154000 1919.6889 10328.6346 6839.8890 80.3448 -67391.8079 -638.1767 0.0000 0.0000 21995.3954 -26866.0319 310.8280 -48861.4273 -26707.1150 310.1830 32.8950 18.8565 311952.6284 -0.6734 -0.1674 LDB: ============= START OF LOAD BALANCING ============== 53645.3 LDB: ============== END OF LOAD BALANCING =============== 53645.3 LDB: =============== DONE WITH MIGRATION ================ 53645.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53645.7 LDB: Largest compute 280 load 0.037147 is 12.3% of average load 0.301464 LDB: Average compute 0.011334 is 3.8% of average load 0.301464 LDB: TIME 53645.7 LOAD: AVG 0.301464 MAX 0.323412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53645.7 LOAD: AVG 0.301464 MAX 0.323412 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53645.7 LOAD: AVG 0.301464 MAX 0.319462 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53645.7 LDB: =============== DONE WITH MIGRATION ================ 53645.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47154500 -61.9956 155.352 -452.125 155.352 79.3064 -238.502 -452.125 -238.502 114.842 GPRESSURE: 47154500 -38.1935 200.278 -459.242 134.201 -40.8245 -250.656 -323.488 -167.966 241.425 PRESSAVG: 47154500 -25.6202 -6.06453 35.6126 -6.06453 9.46662 -5.04726 35.6126 -5.04726 17.4992 GPRESSAVG: 47154500 -26.7452 -8.2628 35.8589 -6.94381 10.9483 -4.36596 35.2432 -4.76171 16.3804 TIMING: 47154500 CPU: 53646.9, 0.00894033/step Wall: 53646.9, 0.00894033/step, 7.06659 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47154500 1867.4082 10349.9500 6840.7407 82.0051 -67641.5712 -533.5657 0.0000 0.0000 21953.1052 -27081.9277 310.2304 -49035.0329 -26918.6775 311.2690 44.0508 54.1356 312714.1323 0.4485 0.1945 WRITING COORDINATES TO DCD FILE AT STEP 47155000 WRITING COORDINATES TO RESTART FILE AT STEP 47155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47155000 637.29 -259.353 168.916 -259.353 281.078 -70.3339 168.916 -70.3339 633.09 GPRESSURE: 47155000 554.037 -219.835 106.027 -147.405 466.198 -123.034 224.035 -210.91 591.334 PRESSAVG: 47155000 -13.7462 -35.594 16.1292 -35.594 14.4745 -27.3935 16.1292 -27.3935 -9.69248 GPRESSAVG: 47155000 -15.4 -37.2739 18.3706 -36.829 14.7652 -28.9665 15.8279 -26.7939 -8.51535 TIMING: 47155000 CPU: 53651.4, 0.00892407/step Wall: 53651.4, 0.00892407/step, 7.05249 hours remaining, 3762.992188 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: 47155000 1871.9497 10510.6661 6815.8098 82.8767 -67949.8823 -427.2545 0.0000 0.0000 22020.5564 -27075.2782 311.1836 -49095.8346 -26899.4570 311.1558 517.1529 537.1899 312672.8231 -2.9881 -3.0500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47155000 PRESSURE: 47155500 -5.10793 128.792 -139.347 128.792 -719.564 339.124 -139.347 339.124 -121.657 GPRESSURE: 47155500 215.585 146.506 -276.455 234.72 -735.672 302.683 -6.3845 34.8158 -249.891 PRESSAVG: 47155500 -19.7823 -68.1905 56.9703 -68.1905 50.7261 -14.0694 56.9703 -14.0694 8.79702 GPRESSAVG: 47155500 -19.0082 -68.269 56.2326 -67.9838 50.7983 -15.5551 57.8385 -13.9169 8.21293 TIMING: 47155500 CPU: 53655.8, 0.00889365/step Wall: 53655.8, 0.00889365/step, 7.02722 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47155500 1888.1646 10311.7083 6796.5282 77.6898 -67577.0876 -577.0688 0.0000 0.0000 22155.0787 -26924.9867 313.0846 -49080.0654 -26747.2803 311.1583 -282.1097 -256.6592 312402.4760 13.2469 13.3343 LDB: ============= START OF LOAD BALANCING ============== 53659.6 LDB: ============== END OF LOAD BALANCING =============== 53659.6 LDB: =============== DONE WITH MIGRATION ================ 53659.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53659.9 LDB: Largest compute 2451 load 0.037431 is 12.5% of average load 0.299659 LDB: Average compute 0.011305 is 3.8% of average load 0.299659 LDB: TIME 53659.9 LOAD: AVG 0.299659 MAX 0.322067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53659.9 LOAD: AVG 0.299659 MAX 0.322067 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53659.9 LOAD: AVG 0.299659 MAX 0.317561 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53659.9 LDB: =============== DONE WITH MIGRATION ================ 53659.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47156000 239.138 262.515 193.39 262.515 326.125 428.962 193.39 428.962 -82.2754 GPRESSURE: 47156000 374.087 73.7775 82.7318 200.113 253.363 294.276 186.86 459.233 -64.0491 PRESSAVG: 47156000 3.85829 25.5147 -13.0525 25.5147 33.0963 7.18891 -13.0525 7.18891 -2.11185 GPRESSAVG: 47156000 5.19576 24.1362 -11.9856 27.9567 33.0866 6.41988 -11.6077 7.02361 -1.77182 TIMING: 47156000 CPU: 53660.3, 0.00891779/step Wall: 53660.3, 0.00891779/step, 7.04505 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47156000 1853.2906 10331.6455 6830.7189 77.3391 -67746.5201 -519.6283 0.0000 0.0000 21933.9527 -27239.2016 309.9598 -49173.1543 -27064.2131 310.3409 160.9960 187.8006 310310.0960 11.6143 12.1702 PRESSURE: 47156500 44.8753 -31.2751 -184.105 -31.2751 -32.0593 -394.43 -184.105 -394.43 -343.424 GPRESSURE: 47156500 54.51 192.967 -104.82 181.135 -215.391 -278.411 -264.947 -323.966 -140.19 PRESSAVG: 47156500 -17.0411 26.5072 -41.0174 26.5072 43.2473 -11.2772 -41.0174 -11.2772 19.78 GPRESSAVG: 47156500 -18.1343 27.2115 -39.8008 24.2441 44.6762 -9.88947 -40.8692 -11.6419 18.4117 TIMING: 47156500 CPU: 53664.7, 0.00887178/step Wall: 53664.7, 0.00887178/step, 7.00748 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47156500 1825.6275 10324.7625 6874.4113 72.5829 -67603.8592 -548.9672 0.0000 0.0000 21971.1651 -27084.2773 310.4856 -49055.4424 -26910.2467 309.6564 -110.2026 -100.3570 312949.0500 15.3287 14.9846 PRESSURE: 47157000 -160.779 35.1288 160.298 35.1288 120.602 701.463 160.298 701.463 -325.454 GPRESSURE: 47157000 -35.8513 124.167 128.737 -20.4316 138.634 573.763 179.427 639.943 -329.819 PRESSAVG: 47157000 15.3733 -11.3317 -40.2879 -11.3317 -54.0559 -70.4701 -40.2879 -70.4701 -26.5155 GPRESSAVG: 47157000 17.1687 -9.13919 -41.9171 -10.6259 -53.0819 -70.9015 -40.569 -71.4965 -28.4008 TIMING: 47157000 CPU: 53669.2, 0.00886471/step Wall: 53669.2, 0.00886471/step, 7.00066 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47157000 1876.9214 10414.6140 6888.4042 86.6327 -67734.7168 -649.0987 0.0000 0.0000 21990.1732 -27127.0701 310.7542 -49117.2432 -26959.3663 310.9835 -121.8769 -75.6787 312224.5290 -21.7327 -21.4380 LDB: ============= START OF LOAD BALANCING ============== 53673.8 LDB: ============== END OF LOAD BALANCING =============== 53673.8 LDB: =============== DONE WITH MIGRATION ================ 53673.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53674.1 LDB: Largest compute 2450 load 0.038000 is 12.7% of average load 0.299556 LDB: Average compute 0.011348 is 3.8% of average load 0.299556 LDB: TIME 53674.1 LOAD: AVG 0.299556 MAX 0.328506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53674.1 LOAD: AVG 0.299556 MAX 0.328506 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53674.1 LOAD: AVG 0.299556 MAX 0.317248 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53674.1 LDB: =============== DONE WITH MIGRATION ================ 53674.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47157500 228.944 -99.3234 583.199 -99.3234 32.5223 -198.636 583.199 -198.636 378.512 GPRESSURE: 47157500 341.438 -259.32 310.964 -127.494 24.5774 -219.995 543.196 29.4343 251.9 PRESSAVG: 47157500 -20.5709 8.3496 -4.50947 8.3496 80.3942 25.0193 -4.50947 25.0193 -16.4727 GPRESSAVG: 47157500 -20.7929 8.60072 -5.10911 7.55356 79.0947 25.1249 -4.88017 24.8442 -16.2196 TIMING: 47157500 CPU: 53673.6, 0.00891953/step Wall: 53673.6, 0.00891952/step, 7.04271 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47157500 1900.5417 10428.9666 6861.8778 85.9789 -67781.4001 -535.0378 0.0000 0.0000 21865.4602 -27173.6127 308.9919 -49039.0729 -27005.6059 310.7687 213.3263 205.9719 310869.9184 14.4502 14.0274 PRESSURE: 47158000 -138.561 -183.591 -607.976 -183.591 -129.723 248.099 -607.976 248.099 -309.007 GPRESSURE: 47158000 -86.1463 -257.151 -459.939 -248.123 -195.443 289.782 -338.091 337.178 -307.573 PRESSAVG: 47158000 -87.4098 17.0238 6.55442 17.0238 39.8689 4.20574 6.55442 4.20574 -12.8475 GPRESSAVG: 47158000 -87.4759 15.0476 5.49329 17.0269 39.0137 5.51324 4.89915 6.34677 -11.7933 TIMING: 47158000 CPU: 53678.1, 0.00887271/step Wall: 53678.1, 0.00887271/step, 7.00451 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47158000 1877.9605 10361.8797 6829.3067 87.6608 -67918.8524 -411.3193 0.0000 0.0000 21955.7493 -27217.6148 310.2678 -49173.3641 -27050.1198 310.1406 -192.4302 -196.3874 310972.1272 -20.1295 -20.0852 PRESSURE: 47158500 -38.7482 221.426 -266.165 221.426 463.328 69.4201 -266.165 69.4201 -218.096 GPRESSURE: 47158500 -77.416 528.664 -151.974 11.685 361.924 -31.7687 15.7744 40.3477 -58.5568 PRESSAVG: 47158500 49.4735 -27.385 -61.2364 -27.385 -17.5284 25.3904 -61.2364 25.3904 3.57279 GPRESSAVG: 47158500 51.3547 -26.011 -60.247 -28.1498 -18.9656 22.4707 -63.0127 24.6229 2.56001 TIMING: 47158500 CPU: 53682.5, 0.00892155/step Wall: 53682.5, 0.00892156/step, 7.04183 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47158500 1848.0110 10452.3273 6895.0644 82.7758 -67782.1051 -501.7095 0.0000 0.0000 21850.0050 -27155.6311 308.7735 -49005.6361 -26992.8992 310.3005 68.8280 75.3169 312367.1155 11.8393 11.6497 LDB: ============= START OF LOAD BALANCING ============== 53688 LDB: ============== END OF LOAD BALANCING =============== 53688 LDB: =============== DONE WITH MIGRATION ================ 53688 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53688.4 LDB: Largest compute 2454 load 0.039153 is 13.1% of average load 0.299840 LDB: Average compute 0.011298 is 3.8% of average load 0.299840 LDB: TIME 53688.4 LOAD: AVG 0.29984 MAX 0.325606 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53688.4 LOAD: AVG 0.29984 MAX 0.325606 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53688.4 LOAD: AVG 0.29984 MAX 0.317285 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53688.4 LDB: =============== DONE WITH MIGRATION ================ 53688.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47159000 10.6612 331.171 9.4267 331.171 96.5183 -341.126 9.4267 -341.126 184.1 GPRESSURE: 47159000 -79.3268 305.018 -104.99 288.873 126.855 -419.751 44.5005 -124.061 265.966 PRESSAVG: 47159000 0.941211 21.8407 17.686 21.8407 2.21647 -25.3371 17.686 -25.3371 37.0944 GPRESSAVG: 47159000 0.747948 19.7888 17.1481 22.4215 2.35661 -23.0962 18.4437 -25.045 36.3876 TIMING: 47159000 CPU: 53687, 0.00893993/step Wall: 53687, 0.00893993/step, 7.05509 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47159000 1814.5765 10454.6592 6877.2774 84.2046 -67520.5890 -772.5720 0.0000 0.0000 21981.8105 -27080.6329 310.6361 -49062.4434 -26903.9823 311.4413 97.0933 104.4978 312238.4982 13.4174 13.1641 PRESSURE: 47159500 -161.464 189.415 -453.269 189.415 688.487 -83.7697 -453.269 -83.7697 -572.534 GPRESSURE: 47159500 -153.345 -0.379198 -499.281 14.918 563.562 -2.97613 -214.158 -182.381 -426.323 PRESSAVG: 47159500 0.39078 -26.4698 0.991141 -26.4698 54.3993 -29.6113 0.991141 -29.6113 -3.69699 GPRESSAVG: 47159500 -0.359406 -24.68 1.13659 -27.6424 53.0179 -28.2341 3.31916 -29.6024 -3.05708 TIMING: 47159500 CPU: 53691.4, 0.00890326/step Wall: 53691.4, 0.00890326/step, 7.02492 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47159500 1887.1546 10432.3905 6825.4504 77.8314 -67936.8859 -428.5779 0.0000 0.0000 21943.9938 -27198.6432 310.1017 -49142.6369 -27032.2245 310.6726 -15.1703 -5.3689 311549.4376 17.0310 16.5338 WRITING COORDINATES TO DCD FILE AT STEP 47160000 WRITING COORDINATES TO RESTART FILE AT STEP 47160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47160000 607.14 202.359 -169.24 202.359 435.445 -235.123 -169.24 -235.123 105.008 GPRESSURE: 47160000 400.861 -53.0611 -128.305 90.4226 598.77 -27.5406 -139.564 -309.836 195.58 PRESSAVG: 47160000 47.6586 56.3637 -11.2736 56.3637 -20.2175 19.3269 -11.2736 19.3269 -29.9074 GPRESSAVG: 47160000 46.0346 55.4263 -12.1078 56.2864 -19.1181 21.3442 -10.1937 17.2826 -31.3571 TIMING: 47160000 CPU: 53695.9, 0.00896105/step Wall: 53695.9, 0.00896105/step, 7.06927 hours remaining, 3762.992188 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: 47160000 1825.5869 10370.1020 6862.1971 90.9183 -67907.5104 -560.4586 0.0000 0.0000 22008.0258 -27311.1388 311.0065 -49319.1646 -27134.7289 310.5417 382.5310 398.4037 310643.2749 -0.8221 -1.4802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47160000 PRESSURE: 47160500 142.417 -192.165 172.978 -192.165 -525.464 -94.0138 172.978 -94.0138 343.881 GPRESSURE: 47160500 42.3497 -195.508 56.3688 -300.65 -393.497 -2.46415 277.46 -40.1678 357.227 PRESSAVG: 47160500 123.081 43.3524 4.04882 43.3524 -45.1566 58.4701 4.04882 58.4701 -4.19962 GPRESSAVG: 47160500 122.651 43.485 5.89464 43.2335 -46.1801 57.1363 3.50866 59.4877 -3.80347 TIMING: 47160500 CPU: 53700.4, 0.00893036/step Wall: 53700.4, 0.00893036/step, 7.04382 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47160500 1839.9213 10468.7428 6829.1887 87.4588 -67999.4876 -631.9628 0.0000 0.0000 22043.8371 -27362.3017 311.5126 -49406.1388 -27188.8416 310.5708 -13.0555 2.0264 310051.7980 24.5748 24.2226 LDB: ============= START OF LOAD BALANCING ============== 53702.3 LDB: ============== END OF LOAD BALANCING =============== 53702.3 LDB: =============== DONE WITH MIGRATION ================ 53702.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53702.7 LDB: Largest compute 2542 load 0.037362 is 12.4% of average load 0.300827 LDB: Average compute 0.011372 is 3.8% of average load 0.300827 LDB: TIME 53702.7 LOAD: AVG 0.300827 MAX 0.318838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53702.7 LOAD: AVG 0.300827 MAX 0.318838 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53702.7 LOAD: AVG 0.300827 MAX 0.318838 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53702.7 LDB: =============== DONE WITH MIGRATION ================ 53702.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47161000 66.4998 -179.796 102.528 -179.796 356.78 93.3549 102.528 93.3549 -713.121 GPRESSURE: 47161000 -0.665927 -221.509 177.402 -197.421 362.531 154.297 -110.061 193.463 -559.271 PRESSAVG: 47161000 76.5954 -7.10505 2.61326 -7.10505 -76.9403 -5.19197 2.61326 -5.19197 -4.8848 GPRESSAVG: 47161000 75.3035 -7.08508 2.96656 -9.99312 -77.6457 -5.85554 1.85374 -7.08378 -5.2953 TIMING: 47161000 CPU: 53704.9, 0.008979/step Wall: 53704.9, 0.008979/step, 7.08094 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47161000 1859.5600 10585.8381 6852.2785 84.6405 -67503.0334 -808.5133 0.0000 0.0000 21903.6025 -27025.6271 309.5309 -48929.2296 -26854.6658 310.8714 -96.6138 -65.8019 311666.6991 -1.7432 -2.5458 PRESSURE: 47161500 244.786 -52.3253 23.0242 -52.3253 504.913 150.899 23.0242 150.899 551.699 GPRESSURE: 47161500 276.02 108.925 -227.817 -89.0562 522.647 234.799 76.6768 169.134 584.711 PRESSAVG: 47161500 56.0273 -22.3207 60.2105 -22.3207 3.35121 26.9052 60.2105 26.9052 -9.94767 GPRESSAVG: 47161500 56.6547 -21.5569 61.7823 -21.2546 1.91185 28.4482 60.4759 27.1939 -9.1228 TIMING: 47161500 CPU: 53709.3, 0.00893722/step Wall: 53709.3, 0.00893722/step, 7.04675 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47161500 1865.9682 10546.1617 6838.0770 86.9264 -67766.6828 -566.0893 0.0000 0.0000 22107.2090 -26888.4298 312.4081 -48995.6388 -26718.3531 311.2186 433.7994 461.1258 312289.7227 16.4769 16.4812 PRESSURE: 47162000 243.748 -142.804 -210.753 -142.804 -553.868 -95.5736 -210.753 -95.5736 -924.284 GPRESSURE: 47162000 261.542 -92.1565 -279.63 -106.494 -727.875 -195.126 -185.979 81.281 -765.382 PRESSAVG: 47162000 -50.2487 -19.4655 -2.44909 -19.4655 22.1859 26.8693 -2.44909 26.8693 -3.64095 GPRESSAVG: 47162000 -48.6632 -19.5953 -2.93942 -18.2462 21.7309 26.3709 -1.17303 26.7246 -2.48076 TIMING: 47162000 CPU: 53713.8, 0.00898677/step Wall: 53713.8, 0.00898677/step, 7.08457 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47162000 1935.2893 10373.7254 6919.8232 87.4821 -67793.4744 -614.0802 0.0000 0.0000 21911.3958 -27179.8388 309.6410 -49091.2347 -27012.7537 311.7863 -411.4682 -410.5718 313044.4061 -10.5679 -9.8043 LDB: ============= START OF LOAD BALANCING ============== 53716.7 LDB: ============== END OF LOAD BALANCING =============== 53716.7 LDB: =============== DONE WITH MIGRATION ================ 53716.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53717 LDB: Largest compute 280 load 0.038147 is 12.8% of average load 0.299067 LDB: Average compute 0.011308 is 3.8% of average load 0.299067 LDB: TIME 53717 LOAD: AVG 0.299067 MAX 0.322806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53717 LOAD: AVG 0.299067 MAX 0.322806 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53717 LOAD: AVG 0.299067 MAX 0.316882 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53717 LDB: =============== DONE WITH MIGRATION ================ 53717 Info: useSync: 1 useProxySync: 0 PRESSURE: 47162500 243.535 -75.3465 -244.341 -75.3465 -583.626 18.4587 -244.341 18.4587 -84.0474 GPRESSURE: 47162500 -81.4049 -234.614 -386.205 37.5013 -354.652 -46.6148 -380.428 69.295 31.8666 PRESSAVG: 47162500 16.8031 -12.9846 31.0036 -12.9846 -24.4924 26.9048 31.0036 26.9048 41.9988 GPRESSAVG: 47162500 16.3862 -15.4732 31.469 -12.4808 -23.0612 24.1191 29.7022 27.4012 42.496 TIMING: 47162500 CPU: 53718.3, 0.0089649/step Wall: 53718.3, 0.0089649/step, 7.06609 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47162500 1869.7627 10434.5074 6867.2003 85.0665 -67894.1115 -501.6508 0.0000 0.0000 21949.0466 -27190.1787 310.1731 -49139.2253 -27026.8264 309.7071 -141.3794 -134.7302 310976.4019 11.4365 11.9403 PRESSURE: 47163000 -204.969 27.0969 117.538 27.0969 313.296 -219.492 117.538 -219.492 308.069 GPRESSURE: 47163000 -86.5439 -4.96823 80.0664 -2.99813 330.881 -283.707 89.1773 -225.786 206.648 PRESSAVG: 47163000 -59.2272 -10.0595 23.5599 -10.0595 -38.7584 -23.5935 23.5599 -23.5935 -12.0533 GPRESSAVG: 47163000 -57.8296 -10.4268 22.7439 -10.1569 -39.3939 -22.4254 23.4353 -25.4295 -12.1561 TIMING: 47163000 CPU: 53722.8, 0.00893173/step Wall: 53722.8, 0.00893173/step, 7.0387 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47163000 1890.1116 10321.2802 6913.6699 77.4951 -67780.3414 -470.7967 0.0000 0.0000 21831.1383 -27217.4431 308.5068 -49048.5813 -27045.5020 310.3675 138.7986 150.3282 311257.7652 -36.6796 -36.4599 PRESSURE: 47163500 445.516 -526.572 101.467 -526.572 -315.634 308.119 101.467 308.119 292.309 GPRESSURE: 47163500 412.515 -376.836 261.945 -384.72 -372.269 136.289 108.534 387.5 466.83 PRESSAVG: 47163500 21.8469 -54.3497 61.79 -54.3497 -19.6167 48.4159 61.79 48.4159 -0.887938 GPRESSAVG: 47163500 20.0451 -54.5229 59.5359 -52.1465 -18.0427 48.7092 62.2321 49.3338 -0.826779 TIMING: 47163500 CPU: 53727.3, 0.00897288/step Wall: 53727.3, 0.00897288/step, 7.06988 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47163500 1836.7121 10368.2555 6907.6489 87.3877 -67883.3499 -535.7881 0.0000 0.0000 21933.5295 -27285.6043 309.9538 -49219.1339 -27111.4322 310.3544 140.7303 169.0251 311718.0498 0.4474 0.3919 LDB: ============= START OF LOAD BALANCING ============== 53731 LDB: ============== END OF LOAD BALANCING =============== 53731 LDB: =============== DONE WITH MIGRATION ================ 53731 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53731.4 LDB: Largest compute 280 load 0.036770 is 12.2% of average load 0.301127 LDB: Average compute 0.011384 is 3.8% of average load 0.301127 LDB: TIME 53731.4 LOAD: AVG 0.301127 MAX 0.324085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53731.4 LOAD: AVG 0.301127 MAX 0.324085 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53731.4 LOAD: AVG 0.301127 MAX 0.318642 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53731.4 LDB: =============== DONE WITH MIGRATION ================ 53731.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47164000 481.344 0.869578 147.25 0.869578 691.212 80.448 147.25 80.448 -434.318 GPRESSURE: 47164000 409.986 123.106 99.6376 -30.2921 740.399 221.872 -70.4994 130.234 -346.374 PRESSAVG: 47164000 59.9882 -48.4923 -30.5889 -48.4923 -39.1604 14.2852 -30.5889 14.2852 -1.64867 GPRESSAVG: 47164000 61.6234 -48.0332 -30.2079 -49.1206 -40.3667 14.9499 -30.489 14.5073 -0.56362 TIMING: 47164000 CPU: 53731.8, 0.00900112/step Wall: 53731.8, 0.00900112/step, 7.09088 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47164000 1873.9514 10453.5147 6903.1217 87.6344 -67873.7886 -475.6881 0.0000 0.0000 21899.1514 -27132.1031 309.4680 -49031.2545 -26971.9720 311.1924 246.0794 268.0035 310424.5662 6.3930 6.8977 PRESSURE: 47164500 -341.319 -200.448 120.508 -200.448 -780.142 116.308 120.508 116.308 -375.682 GPRESSURE: 47164500 -488.522 -182.606 289.405 -140.388 -726.601 145.733 288.115 86.9258 -266.317 PRESSAVG: 47164500 99.1504 -70.476 5.72869 -70.476 -122.37 -9.61948 5.72869 -9.61948 -14.7853 GPRESSAVG: 47164500 98.3068 -70.3742 8.29507 -72.6188 -121.299 -8.38922 3.14153 -12.0009 -15.3721 TIMING: 47164500 CPU: 53736.2, 0.00893745/step Wall: 53736.2, 0.00893745/step, 7.03948 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47164500 1820.7398 10421.7338 6856.1666 85.5851 -67712.9796 -798.6634 0.0000 0.0000 21903.5234 -27423.8942 309.5297 -49327.4176 -27261.3474 309.8014 -499.0478 -493.8132 312060.6755 -12.6682 -12.7882 WRITING COORDINATES TO DCD FILE AT STEP 47165000 WRITING COORDINATES TO RESTART FILE AT STEP 47165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47165000 122.592 -114.741 -25.8564 -114.741 480.871 -138.312 -25.8564 -138.312 -204.374 GPRESSURE: 47165000 350.662 35.8797 -96.4149 -115.203 384.663 54.6176 -44.2561 92.1599 -297.126 PRESSAVG: 47165000 68.9654 -42.4043 -82.0738 -42.4043 -69.0197 -28.2515 -82.0738 -28.2515 -5.62967 GPRESSAVG: 47165000 70.0764 -46.4925 -84.4363 -40.5913 -69.6276 -29.936 -80.0027 -27.5405 -5.88862 TIMING: 47165000 CPU: 53740.7, 0.00893624/step Wall: 53740.7, 0.00893624/step, 7.03729 hours remaining, 3762.992188 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: 47165000 1859.4738 10408.8087 6862.0849 79.9513 -67832.7332 -401.7097 0.0000 0.0000 21922.7474 -27101.3767 309.8014 -49024.1241 -26930.7148 309.6953 133.0296 146.0660 311997.3663 -1.8947 -1.8133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47165000 LDB: ============= START OF LOAD BALANCING ============== 53745.4 LDB: ============== END OF LOAD BALANCING =============== 53745.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53745.4 LDB: ============= START OF LOAD BALANCING ============== 53745.7 LDB: Largest compute 280 load 0.039043 is 13.0% of average load 0.300738 LDB: Average compute 0.011351 is 3.8% of average load 0.300738 LDB: TIME 53745.7 LOAD: AVG 0.300738 MAX 0.326951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53745.7 LOAD: AVG 0.300738 MAX 0.326951 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53745.7 LOAD: AVG 0.300738 MAX 0.317985 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53745.7 LDB: =============== DONE WITH MIGRATION ================ 53745.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47165500 104.466 -423.626 153.848 -423.626 -97.5397 -192.026 153.848 -192.026 -429.951 GPRESSURE: 47165500 65.0441 -379.672 -47.8988 -352.66 -31.2199 -133.328 15.6802 -237.995 -412.488 PRESSAVG: 47165500 68.83 -23.1623 -34.5073 -23.1623 -29.0921 -35.5645 -34.5073 -35.5645 6.63791 GPRESSAVG: 47165500 70.0744 -23.8753 -34.9513 -23.1976 -29.6391 -35.214 -35.5009 -36.7464 5.974 TIMING: 47165500 CPU: 53745.2, 0.00901673/step Wall: 53745.2, 0.00901672/step, 7.09942 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47165500 1859.4222 10255.9555 6905.7916 84.7182 -67664.1072 -548.0713 0.0000 0.0000 21920.1863 -27186.1046 309.7652 -49106.2910 -27014.5887 309.9656 -141.0084 -126.2212 312454.9241 15.4586 15.4698 PRESSURE: 47166000 571.559 153.975 13.0995 153.975 345.289 -137.916 13.0995 -137.916 133.87 GPRESSURE: 47166000 612.097 205.366 15.4839 0.0750207 364.211 -12.0814 63.0638 -220.621 85.4969 PRESSAVG: 47166000 46.1392 -16.7065 26.7605 -16.7065 -14.5186 81.7613 26.7605 81.7613 34.778 GPRESSAVG: 47166000 43.8752 -19.0671 28.8357 -16.3218 -13.559 82.7762 26.7757 81.2456 34.2344 TIMING: 47166000 CPU: 53749.7, 0.00896701/step Wall: 53749.7, 0.00896701/step, 7.05903 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47166000 1897.3631 10365.1072 6845.1669 82.3895 -67866.9998 -385.5886 0.0000 0.0000 21946.9773 -27115.5844 310.1438 -49062.5617 -26946.6420 310.7585 350.2393 353.9349 310880.1660 22.1329 21.5169 PRESSURE: 47166500 -36.852 -181.806 37.7095 -181.806 -706.869 176.309 37.7095 176.309 683.684 GPRESSURE: 47166500 -29.63 5.71107 -59.6242 -43.2174 -531.221 -79.5613 45.8491 231.759 507.542 PRESSAVG: 47166500 87.7617 -4.35458 -0.794751 -4.35458 -37.4233 5.12825 -0.794751 5.12825 -10.671 GPRESSAVG: 47166500 87.9649 -4.52925 -0.902021 -4.93877 -38.192 4.31698 -1.40169 7.77614 -9.14438 TIMING: 47166500 CPU: 53754.2, 0.00903243/step Wall: 53754.2, 0.00903242/step, 7.10927 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47166500 1847.8805 10307.0767 6827.8261 89.9665 -67531.6273 -720.8318 0.0000 0.0000 22052.0764 -27127.6329 311.6290 -49179.7093 -26956.5524 310.9178 -20.0124 -17.7695 311272.0087 13.2225 13.5429 LDB: ============= START OF LOAD BALANCING ============== 53759.8 LDB: ============== END OF LOAD BALANCING =============== 53759.8 LDB: =============== DONE WITH MIGRATION ================ 53759.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53760.1 LDB: Largest compute 280 load 0.040774 is 13.6% of average load 0.299405 LDB: Average compute 0.011329 is 3.8% of average load 0.299405 LDB: TIME 53760.1 LOAD: AVG 0.299405 MAX 0.318723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53760.1 LOAD: AVG 0.299405 MAX 0.318723 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53760.1 LOAD: AVG 0.299405 MAX 0.317045 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53760.1 LDB: =============== DONE WITH MIGRATION ================ 53760.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47167000 -412.406 185.366 -107.825 185.366 -398.816 -286.738 -107.825 -286.738 436.839 GPRESSURE: 47167000 -492.514 108.694 -149.056 23.3208 -226.111 -474.258 -88.0944 -295.625 427.854 PRESSAVG: 47167000 83.1711 40.7525 -33.2573 40.7525 -77.6125 1.75576 -33.2573 1.75576 47.733 GPRESSAVG: 47167000 82.6999 41.632 -32.8056 41.1423 -80.8475 2.70052 -32.4103 -1.88412 47.6013 TIMING: 47167000 CPU: 53758.7, 0.00902713/step Wall: 53758.7, 0.00902714/step, 7.10385 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47167000 1915.4788 10378.8782 6880.8887 79.9576 -67866.0097 -548.3992 0.0000 0.0000 21995.5769 -27163.6287 310.8306 -49159.2056 -26988.4639 310.2339 -124.7943 -96.9236 311161.3055 17.7639 16.4846 PRESSURE: 47167500 587.358 126.55 514.366 126.55 -225.085 170.652 514.366 170.652 123.562 GPRESSURE: 47167500 651.204 155.248 639.364 100.539 -185.748 50.7859 435.092 12.1547 8.77283 PRESSAVG: 47167500 82.1263 35.6554 -38.7419 35.6554 -19.359 -37.0124 -38.7419 -37.0124 5.169 GPRESSAVG: 47167500 80.6345 36.7236 -38.0719 37.5689 -19.2826 -37.3649 -37.3069 -35.7123 4.66882 TIMING: 47167500 CPU: 53763.2, 0.00893902/step Wall: 53763.2, 0.00893902/step, 7.03327 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47167500 1868.7487 10357.9653 6901.8580 72.2770 -67869.7246 -625.8420 0.0000 0.0000 21911.0126 -27383.7050 309.6356 -49294.7176 -27200.5151 310.8315 161.9451 158.0765 310199.0119 22.6454 22.0069 PRESSURE: 47168000 -266.155 -142.316 -282.765 -142.316 228.364 105.705 -282.765 105.705 640.956 GPRESSURE: 47168000 -86.4376 -136.394 -156.544 -178.065 268.22 -23.4422 -257.373 99.8121 467.466 PRESSAVG: 47168000 43.5069 47.1233 -35.4015 47.1233 -58.7601 34.6465 -35.4015 34.6465 4.84783 GPRESSAVG: 47168000 43.9265 46.8456 -33.174 44.4243 -56.43 36.0783 -34.2141 32.8216 3.55215 TIMING: 47168000 CPU: 53767.7, 0.00894571/step Wall: 53767.7, 0.00894571/step, 7.03729 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47168000 1807.8595 10411.0498 6850.5444 80.7823 -68097.7550 -386.6115 0.0000 0.0000 21795.4242 -27538.7062 308.0021 -49334.1304 -27371.5158 309.7137 201.0552 216.4163 310469.5996 -3.4685 -2.9838 PRESSURE: 47168500 -179.314 -495.077 -116.252 -495.077 138.24 31.2039 -116.252 31.2039 585.645 GPRESSURE: 47168500 26.5263 -350.319 -183.05 -284.037 177.903 118.473 50.9213 15.6848 468.298 PRESSAVG: 47168500 24.3572 -8.30492 -44.6259 -8.30492 -12.446 44.9501 -44.6259 44.9501 -5.11074 GPRESSAVG: 47168500 23.9215 -7.06427 -45.2587 -7.81138 -11.1526 46.1313 -44.8302 45.3594 -4.6234 TIMING: 47168500 CPU: 53772.1, 0.00894171/step Wall: 53772.1, 0.00894171/step, 7.0329 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47168500 1900.0386 10292.6896 6820.0881 74.0281 -67819.6983 -531.5732 0.0000 0.0000 21861.4607 -27402.9664 308.9353 -49264.4271 -27238.0038 309.5657 181.5236 224.2421 310743.1851 2.2668 2.7152 LDB: ============= START OF LOAD BALANCING ============== 53774.1 LDB: ============== END OF LOAD BALANCING =============== 53774.1 LDB: =============== DONE WITH MIGRATION ================ 53774.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53774.5 LDB: Largest compute 114 load 0.039310 is 13.1% of average load 0.300952 LDB: Average compute 0.011333 is 3.8% of average load 0.300952 LDB: TIME 53774.5 LOAD: AVG 0.300952 MAX 0.32431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53774.5 LOAD: AVG 0.300952 MAX 0.32431 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53774.5 LOAD: AVG 0.300952 MAX 0.318882 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53774.5 LDB: =============== DONE WITH MIGRATION ================ 53774.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47169000 238.82 -42.7901 -249.051 -42.7901 244.912 478.383 -249.051 478.383 103.152 GPRESSURE: 47169000 332.391 -228.782 -327.685 -43.974 37.5937 416.774 7.50342 367.817 196.618 PRESSAVG: 47169000 53.0069 59.9422 -14.3923 59.9422 7.16507 -8.11744 -14.3923 -8.11744 -13.4853 GPRESSAVG: 47169000 49.7819 59.2982 -14.9525 61.6526 7.82165 -10.5042 -13.6528 -8.70213 -11.8151 TIMING: 47169000 CPU: 53776.7, 0.00907059/step Wall: 53776.7, 0.00907059/step, 7.13301 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47169000 1871.4316 10353.7466 6871.9085 74.2779 -68030.1164 -442.7030 0.0000 0.0000 21996.4336 -27305.0212 310.8427 -49301.4548 -27127.8947 310.0204 195.6277 188.8675 309917.1532 15.5622 15.2628 PRESSURE: 47169500 -670.648 28.0509 162.355 28.0509 -453.395 -295.629 162.355 -295.629 -198.766 GPRESSURE: 47169500 -518.827 -274.94 152.117 36.9905 -431.432 -257.283 -11.1282 -62.0807 -364.832 PRESSAVG: 47169500 -46.8584 -10.5785 -14.0284 -10.5785 23.6411 63.9515 -14.0284 63.9515 13.8475 GPRESSAVG: 47169500 -46.045 -11.0449 -13.8992 -8.12774 23.291 64.7713 -15.7029 64.2957 10.9126 TIMING: 47169500 CPU: 53781.2, 0.00897064/step Wall: 53781.2, 0.00897064/step, 7.05317 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47169500 1884.9614 10272.5713 6865.9064 74.4342 -67636.5810 -736.3885 0.0000 0.0000 21753.5559 -27521.5404 307.4105 -49275.0963 -27353.2999 309.0965 -440.9360 -438.3635 311130.0779 -3.1233 -3.9471 WRITING COORDINATES TO DCD FILE AT STEP 47170000 WRITING COORDINATES TO RESTART FILE AT STEP 47170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47170000 -595.744 -274.279 -610.836 -274.279 -212.666 -95.3666 -610.836 -95.3666 -435.478 GPRESSURE: 47170000 -643.429 -371.365 -509.454 -222.126 -210.701 17.461 -455.715 221.873 -388.433 PRESSAVG: 47170000 44.5391 -29.6764 38.5585 -29.6764 15.1187 -12.7009 38.5585 -12.7009 24.166 GPRESSAVG: 47170000 44.8108 -28.3795 37.6312 -28.3013 13.757 -13.5459 40.2662 -10.9684 26.159 TIMING: 47170000 CPU: 53785.7, 0.00898887/step Wall: 53785.7, 0.00898887/step, 7.06625 hours remaining, 3762.992188 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: 47170000 1831.5147 10373.0189 6878.9011 87.5229 -67733.6894 -708.8405 0.0000 0.0000 21854.0396 -27417.5327 308.8305 -49271.5724 -27244.9308 308.1614 -414.6293 -414.1873 310273.1572 27.9413 28.2423 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47170000 LDB: ============= START OF LOAD BALANCING ============== 53788.5 LDB: ============== END OF LOAD BALANCING =============== 53788.5 LDB: =============== DONE WITH MIGRATION ================ 53788.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53788.9 LDB: Largest compute 114 load 0.039259 is 13.0% of average load 0.301120 LDB: Average compute 0.011371 is 3.8% of average load 0.301120 LDB: TIME 53788.9 LOAD: AVG 0.30112 MAX 0.32763 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53788.9 LOAD: AVG 0.30112 MAX 0.32763 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53788.9 LOAD: AVG 0.30112 MAX 0.318038 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53788.9 LDB: =============== DONE WITH MIGRATION ================ 53788.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47170500 -327.301 -231.441 667.783 -231.441 151.678 31.4447 667.783 31.4447 -412.888 GPRESSURE: 47170500 -317.153 -112.831 609.415 -242.98 160.884 -111.004 484.486 -188.576 -429.507 PRESSAVG: 47170500 -68.5363 -50.8973 -16.0323 -50.8973 67.9293 -70.4953 -16.0323 -70.4953 38.2154 GPRESSAVG: 47170500 -68.6105 -51.3822 -15.3038 -50.7307 68.5055 -71.9565 -16.1606 -70.9946 36.545 TIMING: 47170500 CPU: 53790.2, 0.00905262/step Wall: 53790.2, 0.00905262/step, 7.11511 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47170500 1879.9569 10326.4838 6793.6522 82.8278 -67707.6378 -759.6880 0.0000 0.0000 21981.0793 -27403.3258 310.6257 -49384.4051 -27220.4941 310.0022 -196.1706 -195.2583 310546.5311 12.5362 12.1467 PRESSURE: 47171000 -317.464 79.073 165.697 79.073 -13.5381 -305.858 165.697 -305.858 203.976 GPRESSURE: 47171000 -202.846 26.8923 308.274 315.455 24.9173 -334.75 197.319 -68.4266 166.322 PRESSAVG: 47171000 -34.3314 54.2922 9.39349 54.2922 -35.0627 -71.6814 9.39349 -71.6814 -5.25477 GPRESSAVG: 47171000 -34.2318 50.5555 10.0946 53.4565 -33.789 -73.1612 8.18477 -70.7341 -4.61446 TIMING: 47171000 CPU: 53794.7, 0.00905139/step Wall: 53794.7, 0.00905139/step, 7.11288 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47171000 1902.4007 10359.1428 6822.2581 79.4483 -67714.6459 -603.0646 0.0000 0.0000 21955.9350 -27198.5256 310.2704 -49154.4606 -27022.7096 309.6960 -42.3421 -3.8690 311617.1948 -24.8830 -24.2117 PRESSURE: 47171500 -456.487 -55.5001 285.52 -55.5001 -156.656 167.73 285.52 167.73 195.121 GPRESSURE: 47171500 -265.031 21.6536 454.17 39.3808 -288.263 235.602 98.9802 16.429 209.439 PRESSAVG: 47171500 47.7292 -15.2853 -10.3001 -15.2853 28.9698 -6.22639 -10.3001 -6.22639 9.55486 GPRESSAVG: 47171500 46.3457 -14.4932 -8.24233 -16.8961 29.3437 -5.36637 -10.6186 -5.737 9.0051 TIMING: 47171500 CPU: 53799.3, 0.00909677/step Wall: 53799.3, 0.00909677/step, 7.14728 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47171500 1893.6421 10262.2992 6846.9069 74.5698 -67698.1813 -660.7741 0.0000 0.0000 21884.7454 -27396.7919 309.2644 -49281.5373 -27229.5716 308.8417 -139.3408 -114.6186 311805.4393 28.7513 28.2315 LDB: ============= START OF LOAD BALANCING ============== 53803 LDB: ============== END OF LOAD BALANCING =============== 53803 LDB: =============== DONE WITH MIGRATION ================ 53803 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53803.4 LDB: Largest compute 114 load 0.038934 is 12.9% of average load 0.301040 LDB: Average compute 0.011351 is 3.8% of average load 0.301040 LDB: TIME 53803.4 LOAD: AVG 0.30104 MAX 0.321732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53803.4 LOAD: AVG 0.30104 MAX 0.321732 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53803.4 LOAD: AVG 0.30104 MAX 0.318712 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53803.4 LDB: =============== DONE WITH MIGRATION ================ 53803.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47172000 -363.965 94.8642 -66.2209 94.8642 490 -344.505 -66.2209 -344.505 -74.3038 GPRESSURE: 47172000 -304.705 27.3387 -72.2147 188.815 405.342 -320.92 -251.909 -346.401 55.9097 PRESSAVG: 47172000 78.3245 -68.5516 -54.1042 -68.5516 -44.795 4.64848 -54.1042 4.64848 14.5368 GPRESSAVG: 47172000 78.9771 -68.9616 -55.5251 -68.4621 -46.0112 3.8837 -54.2984 4.09005 15.0084 TIMING: 47172000 CPU: 53803.8, 0.00901223/step Wall: 53803.8, 0.00901223/step, 7.07961 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47172000 1870.2088 10389.2713 6855.1631 87.9026 -67687.8245 -543.8317 0.0000 0.0000 21744.5664 -27284.5439 307.2834 -49029.1103 -27120.4145 309.5766 17.2438 52.1824 312624.9384 16.0221 15.9914 PRESSURE: 47172500 768.768 121.725 -391.605 121.725 -65.9812 373.157 -391.605 373.157 -98.5484 GPRESSURE: 47172500 579.663 74.53 -437.66 74.3018 171.775 516.017 -268.791 182.816 -83.3356 PRESSAVG: 47172500 49.9757 -51.5189 22.9057 -51.5189 -20.0855 5.19256 22.9057 5.19256 -18.8683 GPRESSAVG: 47172500 51.7819 -53.493 22.9594 -50.1371 -20.6729 6.35593 23.7395 2.20366 -18.2259 TIMING: 47172500 CPU: 53808.3, 0.00910966/step Wall: 53808.3, 0.00910966/step, 7.15488 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47172500 1898.1131 10379.9580 6854.5465 86.5733 -67667.0137 -419.4745 0.0000 0.0000 21747.3156 -27119.9817 307.3223 -48867.2973 -26956.9499 310.2585 201.4127 222.7010 311246.5322 3.6739 4.2944 PRESSURE: 47173000 119.417 87.0887 0.666638 87.0887 -374.073 -95.7556 0.666638 -95.7556 293.478 GPRESSURE: 47173000 275.133 108.776 332.283 -98.6374 -372.364 -94.7371 50.6816 83.6071 231.36 PRESSAVG: 47173000 41.0208 -20.4274 -23.4616 -20.4274 -14.9992 -17.2273 -23.4616 -17.2273 -9.1311 GPRESSAVG: 47173000 41.425 -18.7425 -21.5509 -22.7241 -13.829 -19.7536 -23.6167 -14.8911 -10.1064 TIMING: 47173000 CPU: 53812.9, 0.00908614/step Wall: 53812.9, 0.00908614/step, 7.13514 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47173000 1896.0506 10279.2833 6824.1029 76.4738 -67820.6460 -487.1429 0.0000 0.0000 22016.8698 -27215.0085 311.1315 -49231.8782 -27039.8337 310.7844 12.9407 44.7095 312288.4909 5.6302 5.8299 LDB: ============= START OF LOAD BALANCING ============== 53817.5 LDB: ============== END OF LOAD BALANCING =============== 53817.5 LDB: =============== DONE WITH MIGRATION ================ 53817.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53817.9 LDB: Largest compute 280 load 0.039258 is 13.0% of average load 0.300826 LDB: Average compute 0.011326 is 3.8% of average load 0.300826 LDB: TIME 53817.9 LOAD: AVG 0.300826 MAX 0.324044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53817.9 LOAD: AVG 0.300826 MAX 0.324044 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53817.9 LOAD: AVG 0.300826 MAX 0.318763 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53817.9 LDB: =============== DONE WITH MIGRATION ================ 53817.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47173500 131.608 -73.6817 -48.138 -73.6817 165.22 -27.8701 -48.138 -27.8701 315.162 GPRESSURE: 47173500 159.78 -3.47022 -73.9528 -252.53 188.143 64.128 -8.97169 114.191 353.204 PRESSAVG: 47173500 -28.8645 25.4255 13.8238 25.4255 6.6456 -58.5788 13.8238 -58.5788 -9.92728 GPRESSAVG: 47173500 -29.8724 22.4468 10.474 27.7214 7.19001 -56.6594 12.7671 -59.3347 -9.8918 TIMING: 47173500 CPU: 53817.4, 0.00901767/step Wall: 53817.4, 0.00901767/step, 7.08013 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47173500 1869.3601 10388.8599 6823.9148 80.7062 -68015.8520 -512.6812 0.0000 0.0000 21931.6116 -27434.0806 309.9267 -49365.6922 -27253.6483 309.6437 203.9965 233.7088 310402.0081 -10.7154 -10.8581 PRESSURE: 47174000 224.047 -24.7643 -160.422 -24.7643 -298.992 -96.0785 -160.422 -96.0785 -563.073 GPRESSURE: 47174000 150.762 -38.6248 -187.56 32.0063 -304.314 73.5082 -196.055 -26.7462 -419.621 PRESSAVG: 47174000 22.3393 36.3472 -6.75155 36.3472 -27.3231 -16.1384 -6.75155 -16.1384 -7.53829 GPRESSAVG: 47174000 20.9724 37.4309 -4.37192 35.7567 -26.0651 -13.1836 -8.5007 -16.1178 -7.45514 TIMING: 47174000 CPU: 53821.9, 0.00902714/step Wall: 53821.9, 0.00902714/step, 7.0863 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47174000 1894.2217 10296.8812 6859.0232 85.3941 -68041.3196 -570.8080 0.0000 0.0000 21963.9579 -27512.6495 310.3838 -49476.6074 -27352.7653 308.7453 -212.6724 -191.0577 310184.5668 -4.1740 -4.1826 PRESSURE: 47174500 431.201 67.4994 -33.2473 67.4994 30.7747 205.642 -33.2473 205.642 -257.381 GPRESSURE: 47174500 480.449 45.822 -4.19733 142.722 82.9056 15.7333 144.003 92.7216 -252.075 PRESSAVG: 47174500 -23.2675 62.2067 -37.6505 62.2067 51.1319 -16.0924 -37.6505 -16.0924 -22.4592 GPRESSAVG: 47174500 -23.4925 60.1989 -39.0144 62.1408 51.2521 -16.6811 -35.0079 -16.2364 -24.1086 TIMING: 47174500 CPU: 53826.4, 0.00896206/step Wall: 53826.4, 0.00896206/step, 7.03397 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47174500 1843.5355 10355.1885 6838.3770 73.3369 -67560.9330 -545.5467 0.0000 0.0000 21808.9577 -27187.0841 308.1934 -48996.0417 -27017.7679 309.3802 68.1981 103.7598 311931.7049 1.8018 1.2170 LDB: ============= START OF LOAD BALANCING ============== 53831.9 LDB: ============== END OF LOAD BALANCING =============== 53831.9 LDB: =============== DONE WITH MIGRATION ================ 53831.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53832.2 LDB: Largest compute 280 load 0.042319 is 14.1% of average load 0.301023 LDB: Average compute 0.011366 is 3.8% of average load 0.301023 LDB: TIME 53832.2 LOAD: AVG 0.301023 MAX 0.325355 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53832.2 LOAD: AVG 0.301023 MAX 0.325355 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53832.2 LOAD: AVG 0.301023 MAX 0.318021 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53832.2 LDB: =============== DONE WITH MIGRATION ================ 53832.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47175000 WRITING COORDINATES TO RESTART FILE AT STEP 47175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47175000 128.324 90.2417 111.532 90.2417 210.733 219.395 111.532 219.395 310.341 GPRESSURE: 47175000 124.59 -42.5015 155.581 66.4529 88.592 279.456 164.884 -11.9605 448.055 PRESSAVG: 47175000 59.2331 5.76971 21.3393 5.76971 34.1049 -44.1973 21.3393 -44.1973 9.42069 GPRESSAVG: 47175000 58.4254 4.41601 22.3687 4.29823 34.2231 -43.5182 21.6811 -44.1962 9.85747 TIMING: 47175000 CPU: 53830.9, 0.00897464/step Wall: 53830.9, 0.00897464/step, 7.0426 hours remaining, 3762.992188 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: 47175000 1905.5577 10404.9796 6821.0698 84.5822 -67671.4684 -539.4895 0.0000 0.0000 21834.1413 -27160.6273 308.5493 -48994.7686 -26990.2561 309.9937 216.4661 220.4123 311449.9757 34.2529 34.1687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47175000 PRESSURE: 47175500 -500.64 -89.756 296.061 -89.756 -503.095 31.3005 296.061 31.3005 -395.484 GPRESSURE: 47175500 -379.979 47.7104 276.202 -41.4768 -452.241 1.79323 95.9748 -28.4222 -436.411 PRESSAVG: 47175500 -30.3571 -44.434 40.4792 -44.434 1.3186 -63.2148 40.4792 -63.2148 -20.6857 GPRESSAVG: 47175500 -30.604 -41.5157 42.9303 -45.972 2.0583 -61.4189 38.7961 -63.8482 -20.3785 TIMING: 47175500 CPU: 53835.4, 0.00900269/step Wall: 53835.4, 0.00900269/step, 7.06336 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47175500 1895.4104 10426.0670 6844.3795 76.7908 -67693.8878 -700.8801 0.0000 0.0000 22084.2724 -27067.8478 312.0840 -49152.1202 -26896.5985 310.0563 -466.4061 -422.8771 312633.9949 -16.5747 -16.3081 PRESSURE: 47176000 -102.622 137.092 -62.0476 137.092 -424.04 392.457 -62.0476 392.457 -397.942 GPRESSURE: 47176000 -238.999 59.6643 -56.2306 247.881 -364.085 343.956 -153.51 318.739 -355.388 PRESSAVG: 47176000 -9.16265 12.6868 -33.367 12.6868 -16.2385 -17.7664 -33.367 -17.7664 23.4138 GPRESSAVG: 47176000 -9.36787 14.2536 -35.0899 9.9987 -16.018 -18.1883 -34.6168 -16.7333 21.884 TIMING: 47176000 CPU: 53839.9, 0.0090674/step Wall: 53839.9, 0.0090674/step, 7.11287 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47176000 1901.8595 10446.9756 6821.7688 81.7533 -67998.8652 -560.3634 0.0000 0.0000 21905.1138 -27401.7576 309.5522 -49306.8714 -27228.1415 310.4607 -308.2012 -319.4906 313029.9093 -0.6625 -1.1673 PRESSURE: 47176500 -450.628 -438.796 68.3865 -438.796 -690.269 -250.333 68.3865 -250.333 385.157 GPRESSURE: 47176500 -414.139 -170.342 111.918 -352.39 -586.028 -154.522 142.557 -346.63 296.673 PRESSAVG: 47176500 -22.2959 -35.2077 11.8257 -35.2077 14.8481 39.0421 11.8257 39.0421 -1.19712 GPRESSAVG: 47176500 -20.1902 -37.4299 11.4014 -35.2654 16.1801 38.4069 12.7785 38.4641 -0.0927731 TIMING: 47176500 CPU: 53844.4, 0.00899574/step Wall: 53844.4, 0.00899574/step, 7.05541 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47176500 1865.9298 10265.3856 6851.9072 96.6282 -67768.6491 -671.9314 0.0000 0.0000 21762.9312 -27597.7984 307.5430 -49360.7296 -27420.4608 308.8150 -251.9135 -234.4981 312094.0767 -2.8816 -1.3676 LDB: ============= START OF LOAD BALANCING ============== 53846.3 LDB: ============== END OF LOAD BALANCING =============== 53846.3 LDB: =============== DONE WITH MIGRATION ================ 53846.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53846.7 LDB: Largest compute 280 load 0.039460 is 13.2% of average load 0.299802 LDB: Average compute 0.011300 is 3.8% of average load 0.299802 LDB: TIME 53846.7 LOAD: AVG 0.299802 MAX 0.324081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53846.7 LOAD: AVG 0.299802 MAX 0.324081 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53846.7 LOAD: AVG 0.299802 MAX 0.317467 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53846.7 LDB: =============== DONE WITH MIGRATION ================ 53846.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47177000 -606.653 255.023 186.175 255.023 -298.395 166.674 186.175 166.674 -368.838 GPRESSURE: 47177000 -557.933 53.7414 221.585 193.927 -238.366 187.566 208.043 196.77 -440.768 PRESSAVG: 47177000 -38.3723 55.4022 -56.4326 55.4022 56.7575 -3.20281 -56.4326 -3.20281 -7.39622 GPRESSAVG: 47177000 -38.6967 53.7908 -57.1977 56.2315 55.882 -4.30308 -54.6806 -3.65372 -6.17318 TIMING: 47177000 CPU: 53848.9, 0.00895946/step Wall: 53848.9, 0.00895946/step, 7.02571 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47177000 1941.8703 10384.1303 6822.8236 83.0703 -68059.9519 -474.2486 0.0000 0.0000 22030.7173 -27271.5887 311.3272 -49302.3060 -27098.8319 309.8228 -424.6286 -412.3556 311800.9178 3.6630 3.6707 PRESSURE: 47177500 -106.472 126.613 298.222 126.613 -87.0669 87.1922 298.222 87.1922 -390.903 GPRESSURE: 47177500 -24.5976 179.997 401.683 24.4045 -121.673 171.415 159.632 114.603 -400.518 PRESSAVG: 47177500 65.4123 -14.9108 -21.3434 -14.9108 -71.8389 39.9812 -21.3434 39.9812 46.2372 GPRESSAVG: 47177500 66.9286 -15.0939 -21.0708 -13.8857 -71.6547 40.5168 -21.5463 38.8481 45.4223 TIMING: 47177500 CPU: 53853.3, 0.00895762/step Wall: 53853.3, 0.00895762/step, 7.02302 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47177500 1884.5550 10473.6578 6815.9552 90.4353 -67781.4632 -546.7094 0.0000 0.0000 22041.1847 -27022.3846 311.4751 -49063.5693 -26850.7599 310.4320 -194.8139 -182.2630 312575.0054 13.2702 13.5654 PRESSURE: 47178000 -324.725 137.208 380.634 137.208 -328.645 -216.335 380.634 -216.335 105.036 GPRESSURE: 47178000 -247.071 -181.009 314.73 231.577 -313.348 -183.388 126.882 -229.289 110.574 PRESSAVG: 47178000 -4.09643 -12.5989 -76.3165 -12.5989 57.0009 9.95145 -76.3165 9.95145 30.6365 GPRESSAVG: 47178000 -2.473 -12.4338 -74.9319 -14.5415 56.6401 9.08974 -76.9714 8.79073 29.2981 TIMING: 47178000 CPU: 53857.8, 0.00898988/step Wall: 53857.8, 0.00898988/step, 7.04707 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47178000 1852.8098 10314.9333 6850.0531 84.1148 -67665.6281 -705.0124 0.0000 0.0000 21955.1705 -27313.5590 310.2596 -49268.7295 -27140.9308 311.4296 -182.7780 -149.9484 312584.2248 27.8470 27.8217 LDB: ============= START OF LOAD BALANCING ============== 53860.7 LDB: ============== END OF LOAD BALANCING =============== 53860.7 LDB: =============== DONE WITH MIGRATION ================ 53860.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53861 LDB: Largest compute 280 load 0.043884 is 14.6% of average load 0.300839 LDB: Average compute 0.011338 is 3.8% of average load 0.300839 LDB: TIME 53861.1 LOAD: AVG 0.300839 MAX 0.323589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53861.1 LOAD: AVG 0.300839 MAX 0.323589 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53861.1 LOAD: AVG 0.300839 MAX 0.317988 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53861.1 LDB: =============== DONE WITH MIGRATION ================ 53861.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47178500 409.112 -185.148 309.568 -185.148 -168.793 20.1057 309.568 20.1057 -281.417 GPRESSURE: 47178500 388.701 -88.6464 463.103 -151.514 -101.101 45.8001 255.416 80.5678 -262.684 PRESSAVG: 47178500 -38.8356 -0.0942073 -13.6931 -0.0942073 44.2376 -48.3418 -13.6931 -48.3418 8.42703 GPRESSAVG: 47178500 -37.1545 -2.1831 -14.0563 0.282152 43.7475 -50.6093 -12.8505 -48.6283 8.68124 TIMING: 47178500 CPU: 53862.3, 0.00897999/step Wall: 53862.3, 0.00897999/step, 7.03806 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47178500 1866.4828 10352.0649 6803.6796 88.0949 -67530.2153 -772.8050 0.0000 0.0000 21982.9279 -27209.7703 310.6519 -49192.6982 -27047.4882 309.4387 -13.6992 8.3055 311742.1217 4.6097 5.0914 PRESSURE: 47179000 -384.46 305.34 -26.0674 305.34 108.587 178.155 -26.0674 178.155 119.419 GPRESSURE: 47179000 -441.347 169.019 -55.7089 366.25 119.944 192.621 -81.9803 130.839 176.198 PRESSAVG: 47179000 10.5813 -27.9821 -12.3049 -27.9821 1.02741 20.4375 -12.3049 20.4375 22.1383 GPRESSAVG: 47179000 10.3199 -26.3884 -13.9231 -27.207 1.80156 21.9309 -11.1974 19.4972 20.6759 TIMING: 47179000 CPU: 53866.8, 0.0089441/step Wall: 53866.8, 0.0089441/step, 7.0087 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47179000 1875.1485 10393.0882 6781.2613 92.2978 -67495.6314 -699.8903 0.0000 0.0000 21968.9024 -27084.8234 310.4537 -49053.7258 -26907.1169 310.4701 -52.1512 -48.4016 312277.2554 11.2490 10.9325 PRESSURE: 47179500 -131.009 -62.5549 83.6004 -62.5549 -421.138 26.8748 83.6004 26.8748 -299.534 GPRESSURE: 47179500 -101.324 72.8924 162.839 -238.627 -222.921 226.506 120.605 -210.246 -474.641 PRESSAVG: 47179500 -1.67921 28.2524 -0.194391 28.2524 27.6447 -23.0696 -0.194391 -23.0696 4.42621 GPRESSAVG: 47179500 -4.79213 25.6531 0.69946 24.6363 29.8543 -23.8801 -0.340868 -23.3406 4.82749 TIMING: 47179500 CPU: 53871.3, 0.00893527/step Wall: 53871.3, 0.00893527/step, 7.00053 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47179500 1851.0947 10331.0336 6801.1004 95.4810 -67706.7617 -734.9854 0.0000 0.0000 21981.6709 -27381.3666 310.6341 -49363.0375 -27203.0901 309.9492 -283.8937 -266.2953 311468.3662 10.1306 9.9632 LDB: ============= START OF LOAD BALANCING ============== 53875 LDB: ============== END OF LOAD BALANCING =============== 53875 LDB: =============== DONE WITH MIGRATION ================ 53875 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53875.4 LDB: Largest compute 280 load 0.038162 is 12.6% of average load 0.301766 LDB: Average compute 0.011374 is 3.8% of average load 0.301766 LDB: TIME 53875.4 LOAD: AVG 0.301766 MAX 0.328262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53875.4 LOAD: AVG 0.301766 MAX 0.328262 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53875.4 LOAD: AVG 0.301766 MAX 0.319305 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53875.4 LDB: =============== DONE WITH MIGRATION ================ 53875.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47180000 WRITING COORDINATES TO RESTART FILE AT STEP 47180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47180000 -340.393 49.098 176.658 49.098 -458.734 26.7081 176.658 26.7081 332.689 GPRESSURE: 47180000 -273.96 -157.028 39.044 171.671 -435.659 208.675 60.2152 89.2132 230.696 PRESSAVG: 47180000 33.4876 -10.5944 -9.13334 -10.5944 31.8837 43.3347 -9.13334 43.3347 -10.734 GPRESSAVG: 47180000 35.0905 -9.91209 -8.0715 -11.2017 30.5857 42.436 -10.7652 44.1577 -10.5249 TIMING: 47180000 CPU: 53875.8, 0.00901963/step Wall: 53875.8, 0.00901963/step, 7.06538 hours remaining, 3762.992188 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: 47180000 1904.1050 10406.7220 6833.0073 86.9750 -67751.3318 -717.3488 0.0000 0.0000 21869.8832 -27367.9881 309.0544 -49237.8713 -27204.8967 310.0257 -155.4793 -159.6409 311591.7423 18.2124 18.3838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47180000 PRESSURE: 47180500 -182.285 -14.0273 -16.0727 -14.0273 -26.1679 -26.2168 -16.0727 -26.2168 76.3889 GPRESSURE: 47180500 -170.634 33.4929 -147.632 -196.961 3.30307 -58.3831 -37.0722 -93.8655 40.3651 PRESSAVG: 47180500 1.95287 3.75746 -31.2577 3.75746 43.2281 -16.4069 -31.2577 -16.4069 1.31332 GPRESSAVG: 47180500 1.59934 1.84541 -28.5962 6.25668 41.3917 -16.9988 -30.2602 -17.7544 0.945996 TIMING: 47180500 CPU: 53880.3, 0.00908915/step Wall: 53880.3, 0.00908914/step, 7.11857 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47180500 1866.3510 10532.4117 6839.6039 78.3007 -67858.9342 -601.2707 0.0000 0.0000 21938.5251 -27205.0125 310.0244 -49143.5376 -27040.7670 309.7292 -44.0212 -42.3219 311146.1052 15.4981 14.6457 PRESSURE: 47181000 -5.16602 236.16 -96.982 236.16 -327.663 4.8279 -96.982 4.8279 223.824 GPRESSURE: 47181000 7.84278 205.861 -125.893 237.174 -218.203 172.554 8.09653 -28.2966 133.892 PRESSAVG: 47181000 -38.9292 -4.69013 35.1651 -4.69013 -31.5299 -30.8527 35.1651 -30.8527 -28.6928 GPRESSAVG: 47181000 -40.9389 -6.04471 34.8524 -5.54076 -30.7162 -30.3582 34.9126 -32.0836 -28.8607 TIMING: 47181000 CPU: 53884.8, 0.00903137/step Wall: 53884.8, 0.00903137/step, 7.07206 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47181000 1857.1321 10506.7676 6828.8712 81.7243 -67794.0244 -617.5106 0.0000 0.0000 22100.7321 -27036.3077 312.3166 -49137.0398 -26864.8517 311.1907 -36.3349 -25.4897 311396.7918 -33.0506 -33.5053 LDB: ============= START OF LOAD BALANCING ============== 53889.5 LDB: ============== END OF LOAD BALANCING =============== 53889.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53889.5 LDB: ============= START OF LOAD BALANCING ============== 53889.9 LDB: Largest compute 280 load 0.038522 is 12.8% of average load 0.300895 LDB: Average compute 0.011381 is 3.8% of average load 0.300895 LDB: TIME 53889.9 LOAD: AVG 0.300895 MAX 0.326167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53889.9 LOAD: AVG 0.300895 MAX 0.326167 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53889.9 LOAD: AVG 0.300895 MAX 0.318629 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53889.9 LDB: =============== DONE WITH MIGRATION ================ 53889.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47181500 275.006 -185.29 -19.3297 -185.29 -141.134 149.153 -19.3297 149.153 324.959 GPRESSURE: 47181500 295.285 -16.2988 85.0891 -96.4757 -87.2472 181.235 -331.827 5.46451 264.338 PRESSAVG: 47181500 -50.0258 -19.8487 82.1021 -19.8487 4.45641 -15.7058 82.1021 -15.7058 8.42327 GPRESSAVG: 47181500 -49.8338 -18.1333 81.5765 -22.1785 4.70679 -15.9578 83.0501 -16.6902 9.12214 TIMING: 47181500 CPU: 53889.4, 0.00908827/step Wall: 53889.4, 0.00908827/step, 7.11536 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47181500 1906.3936 10463.0118 6856.2249 89.7426 -67699.6004 -644.9562 0.0000 0.0000 21920.8240 -27108.3597 309.7742 -49029.1837 -26940.9624 310.7746 152.9439 157.4587 309764.3138 -12.3821 -12.0016 PRESSURE: 47182000 327.18 -204.342 -29.3159 -204.342 251.798 167.509 -29.3159 167.509 -707.862 GPRESSURE: 47182000 414.009 -35.3483 -99.9854 -124.58 269.262 147.449 -110.561 47.249 -736.585 PRESSAVG: 47182000 -18.5597 -11.0992 26.3473 -11.0992 25.3352 -51.8405 26.3473 -51.8405 -14.245 GPRESSAVG: 47182000 -18.8854 -9.70121 26.497 -10.8607 24.4384 -51.9753 23.8951 -50.3492 -14.0179 TIMING: 47182000 CPU: 53893.9, 0.00896965/step Wall: 53893.9, 0.00896965/step, 7.02125 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47182000 1893.1896 10367.1016 6809.1768 84.6240 -67578.1450 -585.2190 0.0000 0.0000 21781.0201 -27228.2519 307.7986 -49009.2720 -27059.7191 310.6048 -42.9615 -17.7713 311493.5461 -2.4899 -2.8216 PRESSURE: 47182500 78.0584 -67.6649 321.875 -67.6649 558.736 119.347 321.875 119.347 -466.406 GPRESSURE: 47182500 199.001 -22.6903 150.352 34.6073 371.654 6.59032 112.636 -35.4102 -367.824 PRESSAVG: 47182500 -21.0625 -24.2077 19.2406 -24.2077 -26.9986 15.6417 19.2406 15.6417 -11.1436 GPRESSAVG: 47182500 -20.5629 -24.3923 18.682 -21.4417 -26.6844 14.6316 18.9465 16.554 -12.9074 TIMING: 47182500 CPU: 53898.3, 0.0089562/step Wall: 53898.3, 0.0089562/step, 7.00947 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47182500 1888.1208 10387.6039 6827.3983 84.9374 -67630.6862 -659.0854 0.0000 0.0000 22040.3500 -27061.3611 311.4633 -49101.7111 -26892.4444 309.5486 56.7960 67.6103 312887.7638 -19.7349 -20.0516 LDB: ============= START OF LOAD BALANCING ============== 53903.9 LDB: ============== END OF LOAD BALANCING =============== 53903.9 LDB: =============== DONE WITH MIGRATION ================ 53903.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53904.2 LDB: Largest compute 280 load 0.039230 is 13.1% of average load 0.299449 LDB: Average compute 0.011316 is 3.8% of average load 0.299449 LDB: TIME 53904.2 LOAD: AVG 0.299449 MAX 0.323281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53904.2 LOAD: AVG 0.299449 MAX 0.323281 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53904.2 LOAD: AVG 0.299449 MAX 0.317274 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53904.2 LDB: =============== DONE WITH MIGRATION ================ 53904.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47183000 69.4659 -99.6853 54.4093 -99.6853 221.493 -149.806 54.4093 -149.806 121.253 GPRESSURE: 47183000 121.93 -93.3944 149.163 -64.0587 244.256 -62.6741 -6.74922 -178.914 155.061 PRESSAVG: 47183000 0.122209 13.1184 29.0371 13.1184 -72.0349 10.9218 29.0371 10.9218 12.3824 GPRESSAVG: 47183000 -1.01946 12.5883 27.2421 13.1927 -69.1354 9.98523 28.978 9.86669 11.7826 TIMING: 47183000 CPU: 53902.8, 0.00896668/step Wall: 53902.8, 0.00896668/step, 7.01643 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47183000 1924.7126 10188.6319 6815.5115 80.9134 -67783.0300 -532.5825 0.0000 0.0000 22195.8523 -27109.9909 313.6608 -49305.8432 -26933.6957 311.2431 137.4038 173.7489 311643.4545 -19.8434 -19.4574 PRESSURE: 47183500 -5.83504 -367.131 76.6522 -367.131 -56.4519 -497.288 76.6522 -497.288 185.915 GPRESSURE: 47183500 95.8028 -251.085 32.9052 -244.365 -159.111 -414.815 174.901 -376.65 206.586 PRESSAVG: 47183500 -51.3677 -74.8618 52.4339 -74.8618 -26.2037 -6.02537 52.4339 -6.02537 -25.9092 GPRESSAVG: 47183500 -52.5029 -73.7515 52.6756 -76.0718 -26.6994 -8.01779 52.1968 -5.81084 -25.7622 TIMING: 47183500 CPU: 53907.3, 0.00895438/step Wall: 53907.3, 0.00895438/step, 7.00556 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47183500 1867.3068 10375.0327 6814.6062 86.1584 -67669.8324 -547.0124 0.0000 0.0000 21758.5821 -27315.1585 307.4815 -49073.7407 -27158.0494 309.7092 41.2094 47.7595 311466.8539 -34.4936 -34.9882 PRESSURE: 47184000 -223.875 390.393 -86.724 390.393 -59.1335 49.3665 -86.724 49.3665 -502.88 GPRESSURE: 47184000 -180.949 383.362 -370.674 481.918 -121.689 34.3555 57.9439 -77.1852 -484.308 PRESSAVG: 47184000 19.3076 -68.6437 -10.5469 -68.6437 -28.9117 -63.0239 -10.5469 -63.0239 -11.4594 GPRESSAVG: 47184000 21.806 -68.578 -11.9246 -66.2692 -28.6187 -62.5517 -11.196 -61.4423 -11.2501 TIMING: 47184000 CPU: 53911.8, 0.00900352/step Wall: 53911.8, 0.00900352/step, 7.04276 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47184000 1952.5697 10231.0506 6849.2186 86.7792 -67546.9570 -653.4911 0.0000 0.0000 21781.9244 -27298.9055 307.8114 -49080.8300 -27123.6057 309.7347 -261.9627 -262.3153 312213.9311 -7.0212 -6.0209 PRESSURE: 47184500 -105.854 -168.929 55.6519 -168.929 708.153 -44.9604 55.6519 -44.9604 396.858 GPRESSURE: 47184500 29.1592 -45.2513 125.23 -261.159 480.223 31.7885 -80.417 -55.4742 488.651 PRESSAVG: 47184500 13.5608 9.33048 -6.47028 9.33048 -11.4719 -70.7273 -6.47028 -70.7273 -22.9167 GPRESSAVG: 47184500 12.7602 7.97628 -7.18583 7.14112 -12.6733 -69.7704 -7.17879 -70.4887 -21.6298 TIMING: 47184500 CPU: 53916.3, 0.0090418/step Wall: 53916.3, 0.0090418/step, 7.07144 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47184500 1867.7977 10492.0422 6852.3822 83.7343 -67770.9710 -470.0100 0.0000 0.0000 21880.6059 -27064.4187 309.2059 -48945.0246 -26898.5079 310.0902 333.0522 332.6779 311285.8994 -6.9426 -7.1810 LDB: ============= START OF LOAD BALANCING ============== 53918.3 LDB: ============== END OF LOAD BALANCING =============== 53918.3 LDB: =============== DONE WITH MIGRATION ================ 53918.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53918.6 LDB: Largest compute 125 load 0.040270 is 13.4% of average load 0.300058 LDB: Average compute 0.011343 is 3.8% of average load 0.300058 LDB: TIME 53918.6 LOAD: AVG 0.300058 MAX 0.332599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53918.6 LOAD: AVG 0.300058 MAX 0.332599 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53918.6 LOAD: AVG 0.300058 MAX 0.317415 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53918.7 LDB: =============== DONE WITH MIGRATION ================ 53918.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47185000 WRITING COORDINATES TO RESTART FILE AT STEP 47185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47185000 -631.567 -138.447 606.108 -138.447 -47.1439 604.859 606.108 604.859 -167.362 GPRESSURE: 47185000 -562.877 21.54 466.555 -100.758 -159.544 316.09 573.759 493.71 -79.7004 PRESSAVG: 47185000 51.1742 -41.4057 31.5335 -41.4057 -29.5726 17.8628 31.5335 17.8628 5.17687 GPRESSAVG: 47185000 49.8682 -39.2876 30.9975 -42.6029 -28.4965 14.917 31.8867 18.0157 4.56969 TIMING: 47185000 CPU: 53920.8, 0.00897134/step Wall: 53920.8, 0.00897134/step, 7.01509 hours remaining, 3762.992188 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: 47185000 1937.9294 10445.7624 6869.8714 86.6156 -67912.7570 -562.4759 0.0000 0.0000 21925.7789 -27209.2752 309.8443 -49135.0540 -27045.5533 310.9083 -282.0241 -267.3738 310565.4622 8.9262 8.6471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47185000 WRITING VELOCITIES TO RESTART FILE AT STEP 47185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47185500 -413.083 24.7461 -26.769 24.7461 178.405 110.504 -26.769 110.504 -233.879 GPRESSURE: 47185500 -206.959 -20.1169 155.059 201.781 243.188 52.0497 105.686 -47.3265 -417.474 PRESSAVG: 47185500 70.9319 -11.0488 45.7939 -11.0488 -8.5648 -12.08 45.7939 -12.08 3.81793 GPRESSAVG: 47185500 71.0272 -13.7324 47.825 -12.1077 -7.32163 -10.2587 46.1113 -10.9172 2.16848 TIMING: 47185500 CPU: 53925.3, 0.00900962/step Wall: 53925.3, 0.00900962/step, 7.04377 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47185500 1846.5708 10280.0427 6864.1664 77.3553 -67651.0879 -670.1504 0.0000 0.0000 22021.5494 -27231.5537 311.1976 -49253.1031 -27054.5012 310.2862 -156.1857 -127.0818 312074.7571 22.0617 21.9580 PRESSURE: 47186000 1009.6 294.607 429.63 294.607 145.757 262.588 429.63 262.588 140.309 GPRESSURE: 47186000 912.238 312.575 515.52 351.01 198.055 249.615 80.9025 258.212 233.284 PRESSAVG: 47186000 30.8328 -18.8863 35.1922 -18.8863 -46.8421 29.9494 35.1922 29.9494 -13.5577 GPRESSAVG: 47186000 29.7653 -18.9146 34.1408 -20.5617 -47.428 28.6039 33.4882 30.5079 -12.6987 TIMING: 47186000 CPU: 53929.8, 0.00896803/step Wall: 53929.8, 0.00896803/step, 7.01001 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47186000 1869.9394 10355.9488 6939.4942 87.4909 -67972.2430 -568.9073 0.0000 0.0000 21938.4590 -27349.8178 310.0234 -49288.2769 -27185.3839 310.8894 431.8882 447.8590 310237.3708 -9.8557 -10.1205 LDB: ============= START OF LOAD BALANCING ============== 53932.6 LDB: ============== END OF LOAD BALANCING =============== 53932.6 LDB: =============== DONE WITH MIGRATION ================ 53932.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53933 LDB: Largest compute 82 load 0.040048 is 13.3% of average load 0.301063 LDB: Average compute 0.011358 is 3.8% of average load 0.301063 LDB: TIME 53933 LOAD: AVG 0.301063 MAX 0.327039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53933 LOAD: AVG 0.301063 MAX 0.327039 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53933 LOAD: AVG 0.301063 MAX 0.318565 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53933 LDB: =============== DONE WITH MIGRATION ================ 53933 Info: useSync: 1 useProxySync: 0 PRESSURE: 47186500 384.924 187.991 -50.6657 187.991 369.132 -58.638 -50.6657 -58.638 374.433 GPRESSURE: 47186500 513.594 8.69762 -7.91176 61.3995 188.375 -37.1383 -198.235 -18.7519 495.496 PRESSAVG: 47186500 37.9504 -14.8813 26.3696 -14.8813 -15.1025 -16.9012 26.3696 -16.9012 -6.88548 GPRESSAVG: 47186500 40.7338 -15.1779 26.4477 -15.811 -14.4412 -17.1579 26.4889 -18.2795 -7.72952 TIMING: 47186500 CPU: 53934.3, 0.00890471/step Wall: 53934.3, 0.00890471/step, 6.95928 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47186500 1831.2285 10339.7728 6876.5755 68.0851 -67732.8276 -544.1605 0.0000 0.0000 22073.2332 -27088.0930 311.9280 -49161.3262 -26913.6706 309.6550 376.1632 399.1552 311501.5415 5.3208 6.1877 PRESSURE: 47187000 -178.338 -71.4012 308.079 -71.4012 -433.79 145.392 308.079 145.392 -190.077 GPRESSURE: 47187000 -203.508 171.657 154.469 53.2523 -439.897 285.693 207.007 175.74 -82.5062 PRESSAVG: 47187000 66.9866 38.4245 0.64242 38.4245 -50.7787 79.7119 0.64242 79.7119 7.84666 GPRESSAVG: 47187000 65.5541 39.3671 0.0887701 39.0885 -51.3479 79.5597 0.264813 78.2332 7.90055 TIMING: 47187000 CPU: 53938.7, 0.00896706/step Wall: 53938.7, 0.00896706/step, 7.00676 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47187000 1886.7591 10389.8146 6843.5399 99.5672 -67748.5779 -559.0539 0.0000 0.0000 22105.0778 -26982.8731 312.3780 -49087.9509 -26822.3462 312.2070 -267.4015 -241.9704 310471.3779 8.0182 7.3689 PRESSURE: 47187500 298.998 235.923 -117.621 235.923 -64.5589 98.1134 -117.621 98.1134 -393.205 GPRESSURE: 47187500 224.932 240.391 -173.284 256.752 51.1574 89.8437 -228.222 87.049 -372.699 PRESSAVG: 47187500 25.0327 1.85144 1.5894 1.85144 -31.7092 -8.59327 1.5894 -8.59327 -1.23432 GPRESSAVG: 47187500 27.1592 2.70314 2.05234 0.42696 -32.3055 -5.14688 2.52461 -7.95521 -2.27711 TIMING: 47187500 CPU: 53943.2, 0.00888987/step Wall: 53943.2, 0.00888987/step, 6.94521 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47187500 1900.5368 10389.2950 6866.0189 87.0042 -67668.8565 -557.8909 0.0000 0.0000 22174.6141 -26809.2784 313.3607 -48983.8924 -26637.1295 312.1388 -52.9221 -32.2032 311854.9373 -2.6370 -2.4745 LDB: ============= START OF LOAD BALANCING ============== 53946.9 LDB: ============== END OF LOAD BALANCING =============== 53946.9 LDB: =============== DONE WITH MIGRATION ================ 53946.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53947.3 LDB: Largest compute 280 load 0.040108 is 13.3% of average load 0.301016 LDB: Average compute 0.011326 is 3.8% of average load 0.301016 LDB: TIME 53947.3 LOAD: AVG 0.301016 MAX 0.328276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53947.3 LOAD: AVG 0.301016 MAX 0.328276 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53947.3 LOAD: AVG 0.301016 MAX 0.318964 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53947.3 LDB: =============== DONE WITH MIGRATION ================ 53947.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47188000 -1.70275 -138.246 428.425 -138.246 849.442 17.7234 428.425 17.7234 393.288 GPRESSURE: 47188000 141.377 -314.723 440.084 -12.0471 834.709 -137.687 394.986 -164.478 313.629 PRESSAVG: 47188000 103.121 -31.3971 -21.4641 -31.3971 -11.9001 23.3282 -21.4641 23.3282 -14.6142 GPRESSAVG: 47188000 102.167 -33.3242 -20.2355 -30.9139 -10.8033 22.3831 -23.2053 22.9542 -14.665 TIMING: 47188000 CPU: 53947.7, 0.00893699/step Wall: 53947.7, 0.00893699/step, 6.98079 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47188000 1856.1721 10416.4014 6903.6438 84.3192 -67466.0758 -738.6538 0.0000 0.0000 21932.4623 -27011.7307 309.9387 -48944.1930 -26837.9785 312.7641 413.6758 429.9049 310167.9251 25.5355 25.5663 PRESSURE: 47188500 -569.187 -224.217 113.887 -224.217 -504.849 -525.499 113.887 -525.499 385.655 GPRESSURE: 47188500 -453.998 -198.259 126.169 -137.868 -496.683 -495.946 193.068 -395.968 345.215 PRESSAVG: 47188500 24.5718 24.752 -36.2329 24.752 8.77859 -28.9126 -36.2329 -28.9126 9.78967 GPRESSAVG: 47188500 25.9018 27.0618 -39.3681 22.2636 7.50814 -28.8724 -36.4507 -28.6472 11.1786 TIMING: 47188500 CPU: 53952.1, 0.00888556/step Wall: 53952.1, 0.00888556/step, 6.93938 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47188500 1865.5050 10438.8020 6783.7401 96.0478 -67766.8190 -638.5680 0.0000 0.0000 21882.8835 -27338.4085 309.2381 -49221.2920 -27170.6445 310.4967 -229.4603 -201.8217 311311.3524 14.3800 14.8629 PRESSURE: 47189000 108.513 -62.1704 32.5212 -62.1704 373.921 279.762 32.5212 279.762 314.008 GPRESSURE: 47189000 205.223 -41.853 37.0668 -196.569 287.147 166.082 92.5759 459.618 351.125 PRESSAVG: 47189000 -44.3529 2.53443 -46.1183 2.53443 4.3133 -25.3328 -46.1183 -25.3328 -4.95874 GPRESSAVG: 47189000 -44.2585 1.61558 -45.0397 3.9699 4.804 -23.6314 -46.0095 -24.8818 -5.47089 TIMING: 47189000 CPU: 53956.5, 0.00884389/step Wall: 53956.5, 0.00884389/step, 6.90561 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47189000 1848.8490 10479.4379 6875.0378 85.2624 -67849.1815 -448.0766 0.0000 0.0000 21803.3682 -27205.3028 308.1144 -49008.6710 -27046.9263 309.5723 265.4809 281.1650 311921.1831 -14.9994 -14.9751 LDB: ============= START OF LOAD BALANCING ============== 53961.1 LDB: ============== END OF LOAD BALANCING =============== 53961.1 LDB: =============== DONE WITH MIGRATION ================ 53961.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53961.5 LDB: Largest compute 280 load 0.037426 is 12.5% of average load 0.298896 LDB: Average compute 0.011303 is 3.8% of average load 0.298896 LDB: TIME 53961.5 LOAD: AVG 0.298896 MAX 0.329265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53961.5 LOAD: AVG 0.298896 MAX 0.329265 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53961.5 LOAD: AVG 0.298896 MAX 0.315682 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53961.5 LDB: =============== DONE WITH MIGRATION ================ 53961.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47189500 140.323 42.7874 -282.687 42.7874 -464.621 162.077 -282.687 162.077 -100.464 GPRESSURE: 47189500 424.365 -31.3494 -180.315 -33.9411 -617.617 29.4158 -91.4256 18.431 -142.92 PRESSAVG: 47189500 33.9943 -0.948668 14.366 -0.948668 -3.88931 25.0213 14.366 25.0213 11.2909 GPRESSAVG: 47189500 34.4261 -3.86422 14.8124 -1.773 -2.86057 25.0579 14.3836 23.795 12.214 TIMING: 47189500 CPU: 53961, 0.00888913/step Wall: 53961, 0.00888913/step, 6.93969 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47189500 1905.3317 10345.5768 6864.6827 82.8058 -67722.4130 -589.9658 0.0000 0.0000 21907.6211 -27206.3607 309.5877 -49113.9819 -27041.8100 309.7120 -141.5873 -112.0573 311939.8784 13.7986 14.5932 WRITING COORDINATES TO DCD FILE AT STEP 47190000 WRITING COORDINATES TO RESTART FILE AT STEP 47190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47190000 -173.406 -391.753 125.53 -391.753 -674.689 333.905 125.53 333.905 84.3101 GPRESSURE: 47190000 -215.402 -327.852 141.495 -422.473 -578.962 286.205 -83.9895 312.246 42.1824 PRESSAVG: 47190000 39.2703 2.00116 -11.386 2.00116 -16.9305 25.6206 -11.386 25.6206 7.76968 GPRESSAVG: 47190000 37.1904 0.76202 -10.3627 1.67817 -16.9293 26.8049 -11.6043 22.8573 8.7177 TIMING: 47190000 CPU: 53965.4, 0.00895319/step Wall: 53965.4, 0.00895319/step, 6.98847 hours remaining, 3762.992188 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: 47190000 1896.6070 10385.9773 6866.0121 87.1358 -67731.8441 -543.8531 0.0000 0.0000 22015.2885 -27024.6765 311.1092 -49039.9650 -26848.1755 310.2090 -254.5951 -250.7272 312330.4397 10.0365 9.6596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47190000 PRESSURE: 47190500 -7.03479 -141.786 -127.257 -141.786 -153.094 -115.994 -127.257 -115.994 -513.594 GPRESSURE: 47190500 -28.8015 -81.4717 62.6297 -70.0642 -147.539 24.8489 40.7036 -155.854 -419.897 PRESSAVG: 47190500 34.8216 -1.62163 -62.0347 -1.62163 38.3503 94.9004 -62.0347 94.9004 -4.14845 GPRESSAVG: 47190500 33.1165 -0.94486 -64.3297 -2.59515 37.8245 94.4229 -60.38 96.6911 -3.15937 TIMING: 47190500 CPU: 53969.9, 0.00888402/step Wall: 53969.9, 0.00888402/step, 6.93324 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47190500 1903.3466 10433.7987 6880.3473 87.8247 -67656.7751 -575.7192 0.0000 0.0000 21942.1989 -26984.9781 310.0763 -48927.1770 -26814.1269 311.6990 -224.5744 -198.7459 311061.8416 23.0078 22.5939 LDB: ============= START OF LOAD BALANCING ============== 53975.4 LDB: ============== END OF LOAD BALANCING =============== 53975.4 LDB: =============== DONE WITH MIGRATION ================ 53975.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53975.7 LDB: Largest compute 280 load 0.040661 is 13.5% of average load 0.300721 LDB: Average compute 0.011336 is 3.8% of average load 0.300721 LDB: TIME 53975.7 LOAD: AVG 0.300721 MAX 0.32707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53975.7 LOAD: AVG 0.300721 MAX 0.32707 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53975.7 LOAD: AVG 0.300721 MAX 0.318479 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53975.7 LDB: =============== DONE WITH MIGRATION ================ 53975.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47191000 380.393 -273.04 -40.3812 -273.04 389.632 -301.437 -40.3812 -301.437 -127.707 GPRESSURE: 47191000 329.518 -237.883 -88.4074 -133.631 228.721 -349.303 -65.4157 -263.625 164.869 PRESSAVG: 47191000 -5.50267 -105.921 -22.1669 -105.921 23.8263 16.8949 -22.1669 16.8949 29.6728 GPRESSAVG: 47191000 -6.08441 -106.584 -22.4014 -105.857 24.5885 17.5664 -24.3428 16.0543 29.9193 TIMING: 47191000 CPU: 53974.3, 0.00886474/step Wall: 53974.3, 0.00886474/step, 6.91696 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47191000 1833.9465 10281.4723 6852.3980 97.3796 -67983.3514 -497.0409 0.0000 0.0000 22050.2794 -27364.9165 311.6036 -49415.1959 -27181.3256 310.3883 214.1060 241.0359 311449.5022 15.9988 16.1411 PRESSURE: 47191500 -643.026 392.807 260.619 392.807 -767.835 -213.621 260.619 -213.621 -760.806 GPRESSURE: 47191500 -430.943 430.216 192.983 201.121 -774.049 -81.0013 207.259 -167.675 -832.557 PRESSAVG: 47191500 9.41424 -81.2086 22.7438 -81.2086 8.32022 -12.8015 22.7438 -12.8015 33.8092 GPRESSAVG: 47191500 9.80787 -77.7787 22.0192 -82.3833 8.77031 -13.7684 24.3002 -11.4505 35.1556 TIMING: 47191500 CPU: 53978.8, 0.00889771/step Wall: 53978.8, 0.00889771/step, 6.94145 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47191500 1860.0024 10442.9966 6812.5773 76.9724 -67542.9405 -857.0683 0.0000 0.0000 21898.2221 -27309.2380 309.4548 -49207.4601 -27137.7535 309.7743 -723.8891 -679.1829 311950.1011 17.1812 17.9113 PRESSURE: 47192000 174.465 430.769 -542.167 430.769 -206.849 -74.9456 -542.167 -74.9456 195.856 GPRESSURE: 47192000 202.64 406.23 -415.428 385.06 -82.19 -193.584 -579.747 -168.209 81.1569 PRESSAVG: 47192000 29.9215 -46.134 -33.6634 -46.134 -46.561 65.1761 -33.6634 65.1761 -26.0943 GPRESSAVG: 47192000 28.9793 -47.1689 -33.2872 -46.5178 -45.778 65.6357 -32.6583 64.6032 -25.7522 TIMING: 47192000 CPU: 53983.3, 0.00899591/step Wall: 53983.3, 0.00899591/step, 7.01681 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47192000 1854.9154 10313.0662 6838.2474 82.3382 -67604.2416 -783.6101 0.0000 0.0000 21891.4813 -27407.8032 309.3596 -49299.2845 -27234.1325 308.7340 54.4908 67.2022 311406.1362 -14.2446 -14.1836 PRESSURE: 47192500 -341.929 -107.468 -141.619 -107.468 39.4706 171.39 -141.619 171.39 504.293 GPRESSURE: 47192500 -207.28 -68.3724 -145.062 -154.566 39.8843 275.735 149.839 362.519 434.708 PRESSAVG: 47192500 -19.0957 -55.6662 -49.3498 -55.6662 -8.87061 -0.843119 -49.3498 -0.843119 24.2785 GPRESSAVG: 47192500 -17.8394 -55.4888 -46.9435 -54.8227 -8.04708 -0.922602 -50.8428 -1.73683 24.0808 TIMING: 47192500 CPU: 53987.8, 0.00903381/step Wall: 53987.8, 0.00903381/step, 7.04512 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47192500 1840.7252 10419.4996 6816.2867 93.7265 -68046.9872 -535.2353 0.0000 0.0000 22044.7134 -27367.2711 311.5250 -49411.9844 -27196.7241 309.1089 67.2781 89.1043 311178.2692 -1.2293 -0.6019 LDB: ============= START OF LOAD BALANCING ============== 53989.7 LDB: ============== END OF LOAD BALANCING =============== 53989.7 LDB: =============== DONE WITH MIGRATION ================ 53989.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 53990.1 LDB: Largest compute 280 load 0.039460 is 13.1% of average load 0.300840 LDB: Average compute 0.011316 is 3.8% of average load 0.300840 LDB: TIME 53990.1 LOAD: AVG 0.30084 MAX 0.326453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 53990.1 LOAD: AVG 0.30084 MAX 0.326453 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 53990.1 LOAD: AVG 0.30084 MAX 0.318832 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 53990.1 LDB: =============== DONE WITH MIGRATION ================ 53990.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47193000 462.026 -190.128 200.777 -190.128 -185.719 199.904 200.777 199.904 692.667 GPRESSURE: 47193000 425.433 -109.641 64.1525 -254.893 -199.883 207.767 200.283 206.12 758.167 PRESSAVG: 47193000 -8.69072 -35.3871 15.2978 -35.3871 17.2805 18.7119 15.2978 18.7119 -9.26734 GPRESSAVG: 47193000 -9.19568 -36.344 14.698 -34.6385 14.9918 18.3421 15.912 19.6763 -8.47536 TIMING: 47193000 CPU: 53992.3, 0.00897461/step Wall: 53992.3, 0.00897461/step, 6.9977 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47193000 1857.5344 10253.4090 6832.8471 82.9860 -67856.8315 -406.1863 0.0000 0.0000 21973.1036 -27263.1378 310.5130 -49236.2413 -27092.6328 309.7283 322.9917 327.9058 310571.5265 -0.2258 -0.8931 PRESSURE: 47193500 -108.002 -23.6886 83.8463 -23.6886 -410.06 238.797 83.8463 238.797 707.155 GPRESSURE: 47193500 -26.5872 -152.091 -95.5741 159.059 -272.264 229.403 -103.201 53.4957 587.15 PRESSAVG: 47193500 32.7973 8.80852 67.9212 8.80852 -15.3086 27.2359 67.9212 27.2359 21.9129 GPRESSAVG: 47193500 33.2493 11.4344 68.5824 8.45795 -14.2395 25.5783 68.4044 27.1604 20.6915 TIMING: 47193500 CPU: 53996.8, 0.00898065/step Wall: 53996.8, 0.00898065/step, 7.00116 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47193500 1858.0357 10403.7708 6828.9250 84.4395 -67594.5417 -494.6888 0.0000 0.0000 21979.0296 -26935.0300 310.5968 -48914.0596 -26766.9036 310.9168 63.0309 96.0997 312312.0074 13.1339 13.2338 PRESSURE: 47194000 184.176 -45.739 -87.468 -45.739 92.5923 -118.584 -87.468 -118.584 58.9286 GPRESSURE: 47194000 356.59 -34.9291 -2.11356 110.597 77.4271 39.6365 -214.295 -95.5387 -23.1588 PRESSAVG: 47194000 24.3991 42.6422 1.32516 42.6422 -39.4598 47.8144 1.32516 47.8144 11.445 GPRESSAVG: 47194000 23.3061 41.5508 0.912397 44.1078 -39.6517 44.7781 2.91807 48.9786 13.9821 TIMING: 47194000 CPU: 54001.2, 0.00896597/step Wall: 54001.2, 0.00896597/step, 6.98848 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47194000 1884.9324 10363.3233 6878.2278 75.8186 -67808.8113 -458.3960 0.0000 0.0000 22051.7062 -27013.1989 311.6238 -49064.9052 -26841.3247 311.2452 111.8990 136.9528 311285.5590 -1.2052 -0.7878 LDB: ============= START OF LOAD BALANCING ============== 54004.1 LDB: ============== END OF LOAD BALANCING =============== 54004.1 LDB: =============== DONE WITH MIGRATION ================ 54004.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54004.4 LDB: Largest compute 280 load 0.039979 is 13.3% of average load 0.300176 LDB: Average compute 0.011329 is 3.8% of average load 0.300176 LDB: TIME 54004.4 LOAD: AVG 0.300176 MAX 0.325581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54004.4 LOAD: AVG 0.300176 MAX 0.325581 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54004.4 LOAD: AVG 0.300176 MAX 0.31727 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54004.4 LDB: =============== DONE WITH MIGRATION ================ 54004.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47194500 -432.045 296.759 166.941 296.759 -747.34 349.741 166.941 349.741 -203.846 GPRESSURE: 47194500 -418.14 -32.9233 103.873 331.305 -786.571 260.768 149.724 281.379 -189.181 PRESSAVG: 47194500 22.9902 -2.26398 -3.17003 -2.26398 18.7885 47.5752 -3.17003 47.5752 3.50827 GPRESSAVG: 47194500 23.2261 -0.125866 -4.8144 -1.29221 19.3104 49.6194 -1.36912 45.2864 2.89869 TIMING: 47194500 CPU: 54005.7, 0.00896304/step Wall: 54005.7, 0.00896304/step, 6.98495 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47194500 1880.6264 10362.5532 6860.4008 90.8377 -67526.4413 -877.2802 0.0000 0.0000 22069.9112 -27139.3923 311.8811 -49209.3035 -26962.5799 311.0861 -461.0768 -464.6306 312434.8254 15.0957 15.1450 WRITING COORDINATES TO DCD FILE AT STEP 47195000 WRITING COORDINATES TO RESTART FILE AT STEP 47195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47195000 106.941 120.582 194.461 120.582 698.827 -16.6717 194.461 -16.6717 143.965 GPRESSURE: 47195000 156.946 155.809 299.688 128.816 667.586 -106.197 59.6364 -133.739 156.88 PRESSAVG: 47195000 43.5893 25.9504 18.3158 25.9504 -37.8754 12.561 18.3158 12.561 9.41817 GPRESSAVG: 47195000 42.2706 24.5434 16.783 24.1601 -37.7022 12.9423 18.4173 14.6457 9.36661 TIMING: 47195000 CPU: 54010.2, 0.00899278/step Wall: 54010.2, 0.00899278/step, 7.00688 hours remaining, 3762.992188 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: 47195000 1891.3321 10542.1467 6829.7335 84.1818 -67745.8934 -602.9281 0.0000 0.0000 21946.9063 -27054.5212 310.1428 -49001.4275 -26886.7605 311.3503 316.5778 327.1374 312287.2424 5.0440 4.6450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47195000 PRESSURE: 47195500 226.083 109.229 35.2525 109.229 -921.32 -170.344 35.2525 -170.344 270.705 GPRESSURE: 47195500 146.341 121.878 68.4723 75.5147 -828.607 -51.5753 115.534 -180.668 264.384 PRESSAVG: 47195500 88.7542 29.1215 14.479 29.1215 -101.081 105.475 14.479 105.475 6.6202 GPRESSAVG: 47195500 86.8589 30.7313 14.7175 29.6248 -100.662 104.475 13.8966 104.026 6.15634 TIMING: 47195500 CPU: 54014.7, 0.00895004/step Wall: 54014.7, 0.00895004/step, 6.97233 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47195500 1902.1151 10379.8320 6840.2339 102.1366 -67465.3084 -772.1663 0.0000 0.0000 21831.7816 -27181.3755 308.5159 -49013.1572 -27009.5248 310.8727 -141.5107 -139.2937 311573.4716 -1.9021 -2.5490 LDB: ============= START OF LOAD BALANCING ============== 54018.4 LDB: ============== END OF LOAD BALANCING =============== 54018.4 LDB: =============== DONE WITH MIGRATION ================ 54018.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54018.8 LDB: Largest compute 113 load 0.038567 is 12.8% of average load 0.301071 LDB: Average compute 0.011352 is 3.8% of average load 0.301071 LDB: TIME 54018.8 LOAD: AVG 0.301071 MAX 0.335491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54018.8 LOAD: AVG 0.301071 MAX 0.335491 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54018.8 LOAD: AVG 0.301071 MAX 0.318788 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54018.8 LDB: =============== DONE WITH MIGRATION ================ 54018.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47196000 462.742 -110.219 -226.413 -110.219 240.086 -178.067 -226.413 -178.067 -393.917 GPRESSURE: 47196000 571.133 -319.564 -99.1814 -139.365 223.062 -244.45 -174.193 -138.492 -355.121 PRESSAVG: 47196000 61.8102 -1.68999 49.3382 -1.68999 -134.777 24.3652 49.3382 24.3652 10.0753 GPRESSAVG: 47196000 62.9861 -1.96022 46.9983 -2.92919 -135.349 26.1731 47.801 22.7114 10.7811 TIMING: 47196000 CPU: 54019.2, 0.00897962/step Wall: 54019.2, 0.00897963/step, 6.99413 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47196000 1846.4116 10235.6506 6868.7017 94.7415 -67923.0305 -523.9204 0.0000 0.0000 22109.5175 -27291.9280 312.4408 -49401.4455 -27122.0323 310.4696 102.9701 146.3578 311186.6849 -20.9639 -20.5272 PRESSURE: 47196500 133.064 -182.793 207.588 -182.793 -269.979 294.967 207.588 294.967 -158.795 GPRESSURE: 47196500 177.964 -181 207.861 44.6081 -275.721 330.053 265.336 332.038 -141.086 PRESSAVG: 47196500 1.1915 -9.20695 -48.8088 -9.20695 12.1182 13.8864 -48.8088 13.8864 25.5812 GPRESSAVG: 47196500 -0.156697 -7.84547 -49.761 -10.5523 11.6688 12.2805 -48.6462 13.9413 25.7084 TIMING: 47196500 CPU: 54023.7, 0.00897719/step Wall: 54023.7, 0.00897718/step, 6.99098 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47196500 1884.6825 10352.3209 6878.9672 84.6304 -67675.6986 -662.2052 0.0000 0.0000 22039.3356 -27097.9673 311.4490 -49137.3029 -26918.9427 309.7061 -98.5698 -79.6144 310885.7213 12.9636 12.4068 PRESSURE: 47197000 -47.2718 241.165 153.413 241.165 52.7563 -272.995 153.413 -272.995 48.6612 GPRESSURE: 47197000 9.18879 116.907 188.113 201.279 65.3268 -341.696 238.423 -302.762 79.6093 PRESSAVG: 47197000 -35.9709 25.0654 65.1889 25.0654 -5.87112 -5.44752 65.1889 -5.44752 -12.1716 GPRESSAVG: 47197000 -33.2423 24.6871 68.05 23.2337 -6.81607 -5.16745 61.3988 -6.67057 -11.0254 TIMING: 47197000 CPU: 54028.1, 0.00893207/step Wall: 54028.1, 0.00893207/step, 6.95461 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47197000 1867.9929 10313.6230 6910.1311 95.7050 -67681.7574 -477.3476 0.0000 0.0000 21716.2664 -27255.3867 306.8835 -48971.6530 -27075.4235 310.9800 18.0486 51.3750 311392.6210 -18.0045 -17.0279 LDB: ============= START OF LOAD BALANCING ============== 54032.8 LDB: ============== END OF LOAD BALANCING =============== 54032.8 LDB: =============== DONE WITH MIGRATION ================ 54032.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54033.1 LDB: Largest compute 280 load 0.040922 is 13.7% of average load 0.299588 LDB: Average compute 0.011346 is 3.8% of average load 0.299588 LDB: TIME 54033.1 LOAD: AVG 0.299588 MAX 0.32671 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54033.1 LOAD: AVG 0.299588 MAX 0.32671 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54033.1 LOAD: AVG 0.299588 MAX 0.316833 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54033.1 LDB: =============== DONE WITH MIGRATION ================ 54033.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47197500 460.009 -335.032 238.925 -335.032 138.441 -146.892 238.925 -146.892 914.556 GPRESSURE: 47197500 298.935 -100.175 278.9 -210.641 361.472 -134.672 198.112 -72.5351 933.681 PRESSAVG: 47197500 44.9318 -19.886 -12.3748 -19.886 -76.6103 16.1221 -12.3748 16.1221 7.00359 GPRESSAVG: 47197500 45.3008 -19.4219 -12.1986 -20.3665 -76.2999 16.8069 -11.091 15.5626 7.02293 TIMING: 47197500 CPU: 54032.6, 0.00897736/step Wall: 54032.6, 0.00897736/step, 6.98862 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47197500 1868.5562 10390.5135 6828.9784 76.2775 -68111.5628 -369.5090 0.0000 0.0000 21850.2802 -27466.4661 308.7773 -49316.7462 -27300.3133 308.9429 504.3354 531.3626 310919.7360 -8.2250 -7.9920 PRESSURE: 47198000 148.925 128.02 -149.492 128.02 287.912 -203.605 -149.492 -203.605 -44.4468 GPRESSURE: 47198000 241.648 -50.5769 -177.853 175.071 218.939 -75.3745 -185.457 -210.527 0.638294 PRESSAVG: 47198000 9.56431 5.83403 15.9645 5.83403 59.4259 -20.3568 15.9645 -20.3568 -4.89244 GPRESSAVG: 47198000 10.5896 4.95298 16.5239 10.1086 58.4379 -21.3219 16.137 -18.7937 -7.64185 TIMING: 47198000 CPU: 54037.1, 0.00894577/step Wall: 54037.1, 0.00894577/step, 6.96279 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47198000 1891.6052 10255.8831 6852.7857 95.0325 -67951.5931 -575.7108 0.0000 0.0000 21978.7860 -27453.2114 310.5933 -49431.9974 -27283.0524 309.7170 130.7967 153.7419 309842.9417 21.3659 20.4619 PRESSURE: 47198500 292.205 193.886 -4.564 193.886 486.634 -41.2666 -4.564 -41.2666 -379.224 GPRESSURE: 47198500 191.041 93.0977 16.557 116.521 458.816 82.614 -113.739 -204.034 -254.799 PRESSAVG: 47198500 -48.1536 1.5237 25.0224 1.5237 49.3236 -28.2554 25.0224 -28.2554 27.4406 GPRESSAVG: 47198500 -50.6744 1.90176 26.2441 -1.14891 48.8654 -28.5205 23.1818 -28.3983 28.8944 TIMING: 47198500 CPU: 54041.6, 0.00895748/step Wall: 54041.6, 0.00895748/step, 6.97066 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47198500 1823.3658 10504.9376 6838.1888 80.2714 -67634.2394 -751.2433 0.0000 0.0000 21835.8138 -27302.9055 308.5729 -49138.7193 -27132.2129 309.6852 133.2048 131.6862 310195.0081 9.5369 9.0285 LDB: ============= START OF LOAD BALANCING ============== 54047.1 LDB: ============== END OF LOAD BALANCING =============== 54047.1 LDB: =============== DONE WITH MIGRATION ================ 54047.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54047.5 LDB: Largest compute 280 load 0.036863 is 12.2% of average load 0.301809 LDB: Average compute 0.011399 is 3.8% of average load 0.301809 LDB: TIME 54047.5 LOAD: AVG 0.301809 MAX 0.327511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54047.5 LOAD: AVG 0.301809 MAX 0.327511 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54047.5 LOAD: AVG 0.301809 MAX 0.319754 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54047.5 LDB: =============== DONE WITH MIGRATION ================ 54047.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47199000 1.34753 -346.771 0.314717 -346.771 -83.1685 -3.73194 0.314717 -3.73193 -94.6562 GPRESSURE: 47199000 -175.612 -243.336 -59.6196 -334.257 -41.5904 -5.6473 -75.9153 139.017 103.799 PRESSAVG: 47199000 -57.8156 -29.4439 84.7135 -29.4439 77.9452 -77.1919 84.7135 -77.1919 -6.74187 GPRESSAVG: 47199000 -57.8595 -28.7376 84.2277 -30.1725 80.8567 -76.5694 84.1633 -80.4558 -8.68149 TIMING: 47199000 CPU: 54046.1, 0.00900573/step Wall: 54046.1, 0.00900573/step, 7.00696 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47199000 1906.4362 10524.0129 6877.8741 83.5642 -67622.2977 -729.5096 0.0000 0.0000 21967.5097 -26992.4101 310.4340 -48959.9199 -26825.6197 310.7024 -58.8257 -37.8011 310869.1334 4.4626 4.7719 PRESSURE: 47199500 275.489 -248.97 264.622 -248.97 502.409 -19.8885 264.622 -19.8885 129.057 GPRESSURE: 47199500 231.796 -45.9849 116.475 -169.387 590.161 -1.92497 355.404 -250.375 166.686 PRESSAVG: 47199500 -12.5101 27.1768 72.5566 27.1768 -54.4911 9.86495 72.5566 9.86495 -14.598 GPRESSAVG: 47199500 -14.7185 28.2259 72.85 25.3472 -54.3349 8.56066 73.7388 9.8489 -13.6422 TIMING: 47199500 CPU: 54050.6, 0.00900167/step Wall: 54050.6, 0.00900167/step, 7.00255 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47199500 1847.5965 10273.8244 6832.5549 83.7401 -67802.4762 -552.8603 0.0000 0.0000 21886.7266 -27430.8940 309.2924 -49317.6206 -27255.0336 310.8855 302.3183 329.5475 309594.9186 -27.1997 -27.5652 WRITING COORDINATES TO DCD FILE AT STEP 47200000 WRITING COORDINATES TO RESTART FILE AT STEP 47200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47200000 952.539 -107.931 156.696 -107.931 296.369 -164.218 156.696 -164.218 238.145 GPRESSURE: 47200000 888.997 -150.986 81.9523 -285.795 506.428 3.23639 89.4125 -231.444 140.528 PRESSAVG: 47200000 63.1356 22.2847 45.222 22.2847 -66.1344 -13.4625 45.222 -13.4625 -11.6393 GPRESSAVG: 47200000 62.6879 24.0967 46.7702 23.3435 -62.8764 -13.7958 46.9185 -13.0763 -13.1683 TIMING: 47200000 CPU: 54055.1, 0.00911983/step Wall: 54055.1, 0.00911983/step, 7.0932 hours remaining, 3762.992188 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: 47200000 1901.8243 10381.6385 6841.2363 81.0732 -67805.9060 -607.5004 0.0000 0.0000 21911.3261 -27296.3079 309.6400 -49207.6341 -27133.8049 309.9311 495.6843 511.9841 309971.9553 -4.8794 -4.4523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47200000 PRESSURE: 47200500 91.3821 132.394 -436.918 132.394 -32.8905 -101.122 -436.918 -101.122 -113.889 GPRESSURE: 47200500 17.8903 341.455 -443.022 45.6301 14.8184 3.68617 -475.446 -61.3053 -62.9207 PRESSAVG: 47200500 -3.33622 -33.6023 16.8948 -33.6023 -49.4233 28.8083 16.8948 28.8083 -14.8169 GPRESSAVG: 47200500 -1.53437 -35.0564 14.1282 -33.744 -50.8897 28.1498 16.4191 27.9394 -15.8898 TIMING: 47200500 CPU: 54059.7, 0.00902941/step Wall: 54059.7, 0.00902941/step, 7.02162 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47200500 1915.5594 10267.2995 6834.3350 91.4135 -67839.2428 -623.5703 0.0000 0.0000 22076.6825 -27277.5233 311.9767 -49354.2057 -27102.4410 310.1029 -18.4657 -10.0707 310543.7170 -22.5255 -22.7713 LDB: ============= START OF LOAD BALANCING ============== 54061.6 LDB: ============== END OF LOAD BALANCING =============== 54061.6 LDB: =============== DONE WITH MIGRATION ================ 54061.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54062 LDB: Largest compute 108 load 0.039671 is 13.2% of average load 0.301314 LDB: Average compute 0.011376 is 3.8% of average load 0.301314 LDB: TIME 54062 LOAD: AVG 0.301314 MAX 0.327689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54062 LOAD: AVG 0.301314 MAX 0.327689 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54062 LOAD: AVG 0.301314 MAX 0.319015 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54062 LDB: =============== DONE WITH MIGRATION ================ 54062 Info: useSync: 1 useProxySync: 0 PRESSURE: 47201000 429.746 128.867 -319.549 128.867 -141.347 -437.736 -319.549 -437.736 72.5475 GPRESSURE: 47201000 561.762 198.402 -418.483 263.911 -42.8339 -251 -258.249 -363.594 -120.937 PRESSAVG: 47201000 38.0023 64.1616 -56.3323 64.1616 -7.67418 -10.8015 -56.3323 -10.8015 -0.410106 GPRESSAVG: 47201000 37.1744 63.0409 -55.1526 62.7283 -8.52469 -9.74605 -57.9823 -8.90946 -1.63366 TIMING: 47201000 CPU: 54064.2, 0.00898811/step Wall: 54064.2, 0.00898811/step, 6.98826 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47201000 1852.5526 10364.5347 6831.5583 90.6371 -67602.6271 -624.4962 0.0000 0.0000 22104.6301 -26983.2105 312.3717 -49087.8406 -26823.4225 311.6236 120.3155 132.6640 311064.6610 9.9727 9.0053 PRESSURE: 47201500 -196.367 -150.912 87.7866 -150.912 671.961 -160.733 87.7866 -160.733 693.766 GPRESSURE: 47201500 -21.8097 99.5996 30.576 -126.703 666.648 -70.1864 42.3079 -53.9579 555.854 PRESSAVG: 47201500 -60.3068 28.0086 -38.7527 28.0086 30.3243 -7.1699 -38.7527 -7.1699 21.3985 GPRESSAVG: 47201500 -59.6729 28.3135 -37.53 25.9258 30.3809 -6.29395 -39.9166 -7.86262 20.3689 TIMING: 47201500 CPU: 54068.6, 0.00893959/step Wall: 54068.6, 0.00893959/step, 6.94929 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47201500 1876.8439 10395.3700 6826.7785 81.1851 -67685.8348 -610.5332 0.0000 0.0000 21925.1254 -27191.0651 309.8350 -49116.1905 -27018.5989 309.8657 389.7867 400.2307 310222.7445 -2.8613 -2.9744 PRESSURE: 47202000 91.2036 59.5032 92.5035 59.5032 562.525 -75.9741 92.5035 -75.9741 134.827 GPRESSURE: 47202000 -62.5865 176.762 -111.877 86.2174 574.32 -135.921 140.912 -163.673 313.186 PRESSAVG: 47202000 -15.9449 57.4723 -4.8999 57.4723 -31.9518 -39.1118 -4.8999 -39.1118 -30.7338 GPRESSAVG: 47202000 -17.5843 57.3884 -4.11756 55.844 -31.4572 -39.2745 -5.32114 -37.7945 -29.1046 TIMING: 47202000 CPU: 54073.1, 0.00897921/step Wall: 54073.1, 0.00897921/step, 6.97884 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47202000 1826.1187 10431.7491 6869.5213 89.1874 -67501.6258 -630.3909 0.0000 0.0000 22003.1326 -26912.3078 310.9374 -48915.4403 -26732.5417 310.1513 262.8520 274.9733 311689.9201 -26.2102 -26.0487 LDB: ============= START OF LOAD BALANCING ============== 54076 LDB: ============== END OF LOAD BALANCING =============== 54076 LDB: =============== DONE WITH MIGRATION ================ 54076 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54076.3 LDB: Largest compute 113 load 0.038560 is 12.8% of average load 0.300241 LDB: Average compute 0.011357 is 3.8% of average load 0.300241 LDB: TIME 54076.3 LOAD: AVG 0.300241 MAX 0.328168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54076.3 LOAD: AVG 0.300241 MAX 0.328168 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54076.3 LOAD: AVG 0.300241 MAX 0.318181 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54076.3 LDB: =============== DONE WITH MIGRATION ================ 54076.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47202500 -678.399 -85.7141 -138.748 -85.7141 -598.578 151.962 -138.748 151.962 -287.501 GPRESSURE: 47202500 -668.455 -14.2438 37.2587 -178.913 -517.346 -16.7851 -91.7452 -81.576 -318.305 PRESSAVG: 47202500 -17.6802 11.4784 -23.69 11.4784 27.5344 -15.843 -23.69 -15.843 -9.55379 GPRESSAVG: 47202500 -17.5466 11.0987 -23.6032 11.9582 28.9384 -14.2444 -24.4625 -13.3193 -10.6041 TIMING: 47202500 CPU: 54077.6, 0.00906043/step Wall: 54077.6, 0.00906043/step, 7.04071 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47202500 1873.9225 10228.3919 6858.1375 87.5236 -67532.4661 -750.4304 0.0000 0.0000 22022.8607 -27212.0603 311.2162 -49234.9211 -27036.9863 311.5753 -521.4926 -501.3686 311402.1615 0.1001 0.2626 PRESSURE: 47203000 -239.224 210.439 -288.215 210.439 -125.913 313.161 -288.215 313.161 -560.475 GPRESSURE: 47203000 -191.806 284.877 -420.657 103.711 -73.6563 229.24 -362.883 199.059 -588.323 PRESSAVG: 47203000 -14.9027 25.1073 7.17204 25.1073 56.4943 -36.2573 7.17204 -36.2573 -24.1573 GPRESSAVG: 47203000 -16.2966 24.013 8.01163 26.4203 57.9511 -34.7099 6.78995 -38.5317 -23.5254 TIMING: 47203000 CPU: 54082.1, 0.00901435/step Wall: 54082.1, 0.00901435/step, 7.00365 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47203000 1851.3048 10418.3644 6853.8170 79.9130 -67588.6948 -742.9421 0.0000 0.0000 21858.0911 -27270.1466 308.8877 -49128.2377 -27096.5603 310.3362 -308.5372 -284.5949 310352.1977 5.8114 6.0430 PRESSURE: 47203500 158.722 -310.175 -68.0753 -310.175 331.784 -107.716 -68.0753 -107.716 -38.4512 GPRESSURE: 47203500 317.266 -29.8986 -68.2386 -395.362 156.178 -142.22 -212.837 -94.2439 52.5447 PRESSAVG: 47203500 -0.493362 12.04 2.12384 12.04 19.0779 18.2702 2.12384 18.2702 18.4636 GPRESSAVG: 47203500 -0.0909768 15.7099 1.92213 11.5879 18.3033 19.2539 4.84664 18.312 19.9805 TIMING: 47203500 CPU: 54086.6, 0.00897836/step Wall: 54086.6, 0.00897836/step, 6.97444 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47203500 1887.9197 10483.3298 6922.6729 86.1424 -68123.0809 -362.8233 0.0000 0.0000 21821.0939 -27284.7455 308.3649 -49105.8394 -27111.6447 311.4857 150.6848 175.3297 309692.2262 12.3494 12.7309 LDB: ============= START OF LOAD BALANCING ============== 54090.4 LDB: ============== END OF LOAD BALANCING =============== 54090.4 LDB: =============== DONE WITH MIGRATION ================ 54090.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54090.7 LDB: Largest compute 108 load 0.037864 is 12.6% of average load 0.299423 LDB: Average compute 0.011350 is 3.8% of average load 0.299423 LDB: TIME 54090.7 LOAD: AVG 0.299423 MAX 0.331892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54090.7 LOAD: AVG 0.299423 MAX 0.331892 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54090.7 LOAD: AVG 0.299423 MAX 0.317249 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54090.7 LDB: =============== DONE WITH MIGRATION ================ 54090.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47204000 111.652 156.359 213.141 156.359 347.293 239.822 213.141 239.822 -847.924 GPRESSURE: 47204000 -7.4984 36.5602 199.883 200.125 287.723 134.57 307.656 136.209 -669.216 PRESSAVG: 47204000 -69.4469 1.96011 -15.2365 1.96011 57.2219 4.53212 -15.2365 4.53212 -2.32563 GPRESSAVG: 47204000 -69.7887 1.70012 -14.8853 4.01545 54.4014 3.35283 -14.9677 6.35034 -1.91942 TIMING: 47204000 CPU: 54091.1, 0.00897464/step Wall: 54091.1, 0.00897464/step, 6.9703 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47204000 1930.6247 10234.0630 6835.6569 94.1904 -67918.5582 -428.0384 0.0000 0.0000 22094.2743 -27157.7873 312.2253 -49252.0616 -26979.4527 310.6715 -129.6597 -129.6637 311194.8853 -4.8502 -5.7689 PRESSURE: 47204500 158.513 194.717 335.762 194.717 -523.911 -380.746 335.762 -380.746 -83.3211 GPRESSURE: 47204500 87.7466 55.1228 210.739 284.786 -406.596 -358.531 510.513 -605.663 -108.243 PRESSAVG: 47204500 -24.5014 24.6109 -18.6098 24.6109 -0.0571385 26.4595 -18.6098 26.4595 -11.8131 GPRESSAVG: 47204500 -23.5458 26.3694 -19.6926 24.2567 0.142492 28.8676 -21.1183 25.5997 -13.7466 TIMING: 47204500 CPU: 54095.6, 0.0089523/step Wall: 54095.6, 0.0089523/step, 6.95171 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47204500 1945.4044 10395.7077 6897.6029 87.7909 -67735.5093 -540.6265 0.0000 0.0000 21886.2618 -27063.3681 309.2858 -48949.6299 -26896.7861 310.6252 -149.5730 -142.3640 310446.7314 -12.1239 -12.3833 WRITING COORDINATES TO DCD FILE AT STEP 47205000 WRITING COORDINATES TO RESTART FILE AT STEP 47205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47205000 -89.8265 -33.8894 -200.303 -33.8894 131.136 17.3887 -200.303 17.3887 199.105 GPRESSURE: 47205000 -117.025 51.9168 -202.001 37.768 146.869 79.2227 -180.891 111.242 252.749 PRESSAVG: 47205000 -33.7656 4.04713 20.6034 4.04713 32.8993 -19.4022 20.6034 -19.4022 -0.117243 GPRESSAVG: 47205000 -32.8691 4.91714 19.1943 2.13752 32.3011 -19.4905 19.8045 -17.3028 1.18388 TIMING: 47205000 CPU: 54100.1, 0.00905206/step Wall: 54100.1, 0.00905206/step, 7.02792 hours remaining, 3762.992188 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: 47205000 1828.3890 10256.9950 6806.9867 75.0831 -67430.1379 -670.3893 0.0000 0.0000 22163.7066 -26969.3668 313.2065 -49133.0734 -26785.6212 311.9468 80.1379 94.1980 311184.6495 -0.3279 0.2053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47205000 LDB: ============= START OF LOAD BALANCING ============== 54104.8 LDB: ============== END OF LOAD BALANCING =============== 54104.8 LDB: =============== DONE WITH MIGRATION ================ 54104.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54105.1 LDB: Largest compute 280 load 0.038815 is 12.9% of average load 0.302013 LDB: Average compute 0.011349 is 3.8% of average load 0.302013 LDB: TIME 54105.1 LOAD: AVG 0.302013 MAX 0.33167 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54105.1 LOAD: AVG 0.302013 MAX 0.33167 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54105.1 LOAD: AVG 0.302013 MAX 0.31881 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54105.1 LDB: =============== DONE WITH MIGRATION ================ 54105.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47205500 814.086 -113.564 9.35864 -113.564 200.317 -329.066 9.35864 -329.066 155.7 GPRESSURE: 47205500 740.705 -148.333 87.2079 -112.737 245.678 -261.053 95.6573 -312.106 203.912 PRESSAVG: 47205500 -48.7843 -6.82302 22.4383 -6.82302 13.1867 -3.61769 22.4383 -3.61769 15.9623 GPRESSAVG: 47205500 -52.0974 -7.61004 22.7288 -7.13728 11.8631 -2.80244 25.1076 -2.50116 15.4303 TIMING: 47205500 CPU: 54104.6, 0.0090081/step Wall: 54104.6, 0.0090081/step, 6.99254 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47205500 1862.5507 10336.1407 6854.1630 88.7119 -67539.9522 -583.9918 0.0000 0.0000 22044.0258 -26938.3519 311.5153 -48982.3777 -26767.4186 311.2527 390.0344 396.7652 311342.3593 -6.5451 -8.2680 PRESSURE: 47206000 162.015 -299.483 121.931 -299.483 69.3396 -123.146 121.931 -123.146 -67.8844 GPRESSURE: 47206000 105.081 -364.032 194.945 -245.659 159.335 -79.5524 38.0729 -17.9793 -10.18 PRESSAVG: 47206000 -28.2598 -11.3938 30.1071 -11.3938 14.342 -72.2326 30.1071 -72.2326 -3.66741 GPRESSAVG: 47206000 -29.6433 -10.7943 29.474 -10.0792 14.547 -70.1444 29.9022 -73.208 -2.31491 TIMING: 47206000 CPU: 54109.1, 0.00890656/step Wall: 54109.1, 0.00890656/step, 6.91248 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47206000 1900.6540 10354.0792 6883.5517 70.0042 -67704.4919 -544.1067 0.0000 0.0000 22068.6487 -26971.6607 311.8632 -49040.3094 -26805.4040 311.4195 54.4902 84.7455 310751.6813 -5.8617 -5.8038 PRESSURE: 47206500 -123.193 -3.58317 -366.348 -3.58317 -312.996 26.2731 -366.348 26.2731 -102.327 GPRESSURE: 47206500 -23.9571 72.6604 -197.501 34.8487 -405.102 31.6773 -144.566 6.58115 -152.44 PRESSAVG: 47206500 5.94602 19.7599 25.1253 19.7599 11.6637 19.6166 25.1253 19.6166 -16.5474 GPRESSAVG: 47206500 6.51407 20.1765 23.3847 17.0435 8.55172 18.8916 26.3609 21.4114 -14.9953 TIMING: 47206500 CPU: 54113.6, 0.00895705/step Wall: 54113.6, 0.00895705/step, 6.95042 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47206500 1916.1150 10350.7804 6896.3583 84.9893 -67371.6623 -748.7543 0.0000 0.0000 21880.2903 -26991.8832 309.2014 -48872.1735 -26818.8795 310.8223 -179.5050 -193.8329 311856.4212 0.3541 0.0235 LDB: ============= START OF LOAD BALANCING ============== 54119.1 LDB: ============== END OF LOAD BALANCING =============== 54119.1 LDB: =============== DONE WITH MIGRATION ================ 54119.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54119.4 LDB: Largest compute 2560 load 0.038376 is 12.8% of average load 0.300982 LDB: Average compute 0.011367 is 3.8% of average load 0.300982 LDB: TIME 54119.4 LOAD: AVG 0.300982 MAX 0.320642 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54119.4 LOAD: AVG 0.300982 MAX 0.320642 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54119.4 LOAD: AVG 0.300982 MAX 0.318799 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54119.4 LDB: =============== DONE WITH MIGRATION ================ 54119.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47207000 325.788 85.7303 -12.0912 85.7303 232.194 -54.13 -12.0912 -54.13 -241.412 GPRESSURE: 47207000 276.408 153.194 -131.603 -169.482 337.788 130.02 -51.6506 -152.194 -238.444 PRESSAVG: 47207000 7.38699 -9.54129 1.46079 -9.54129 -5.28534 6.57874 1.46079 6.57874 1.19368 GPRESSAVG: 47207000 8.52857 -9.10883 3.12745 -9.1418 -5.10616 9.99613 -0.853014 6.81936 -0.209994 TIMING: 47207000 CPU: 54118, 0.00895926/step Wall: 54118, 0.00895926/step, 6.95089 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47207000 1907.9578 10381.1458 6876.3386 84.7787 -67604.0350 -597.4494 0.0000 0.0000 22007.1026 -26944.1609 310.9935 -48951.2635 -26783.9309 310.7641 105.5233 125.2507 311132.9180 1.0984 1.0708 PRESSURE: 47207500 444.606 490.71 157.625 490.71 200.784 161.944 157.625 161.944 445.161 GPRESSURE: 47207500 381.417 481.505 153.824 355.189 148.269 46.9687 47.8736 24.6024 548.707 PRESSAVG: 47207500 42.2619 41.5625 18.8552 41.5625 13.0216 11.9764 18.8552 11.9764 -2.01116 GPRESSAVG: 47207500 41.9721 37.8094 20.6484 42.4019 14.9942 12.8892 17.3704 9.43096 -2.29564 TIMING: 47207500 CPU: 54122.6, 0.00906696/step Wall: 54122.6, 0.00906696/step, 7.03319 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47207500 1790.1998 10432.3108 6793.5708 82.4946 -67502.5322 -659.6276 0.0000 0.0000 22146.3794 -26917.2044 312.9617 -49063.5837 -26746.7445 310.7736 363.5171 359.4643 311347.5224 17.7574 18.2235 PRESSURE: 47208000 -118.088 67.6653 -372.5 67.6653 77.4144 119.477 -372.5 119.477 -412.399 GPRESSURE: 47208000 -34.0617 76.1981 -232.232 132.999 -1.84271 145.616 -450.981 92.6609 -342.521 PRESSAVG: 47208000 14.7277 19.4524 -65.8651 19.4524 23.8066 -47.3007 -65.8651 -47.3007 -2.61597 GPRESSAVG: 47208000 13.3117 21.5305 -70.4141 18.1432 23.5507 -47.7662 -64.9271 -45.74 -2.30275 TIMING: 47208000 CPU: 54127.1, 0.00897196/step Wall: 54127.1, 0.00897196/step, 6.95825 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47208000 1889.2821 10273.8913 6830.0507 78.5369 -67290.6839 -654.7850 0.0000 0.0000 21880.7805 -26992.9274 309.2084 -48873.7079 -26830.1396 311.7358 -151.0242 -126.1419 311734.5765 11.9728 11.5199 PRESSURE: 47208500 -681.557 -333.454 64.7572 -333.454 425.695 -256.74 64.7572 -256.74 113.023 GPRESSURE: 47208500 -591.04 -381.632 54.773 -373.127 485.079 -184.511 -37.1484 -422.691 -21.5212 PRESSAVG: 47208500 26.5233 -71.3384 38.1184 -71.3384 -12.7935 -31.8661 38.1184 -31.8661 11.0729 GPRESSAVG: 47208500 28.0307 -70.2786 38.6435 -73.2469 -11.2963 -30.9315 38.7066 -29.4092 11.8155 TIMING: 47208500 CPU: 54131.5, 0.00895944/step Wall: 54131.5, 0.00895944/step, 6.9473 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47208500 1878.2500 10338.9877 6893.1069 81.4919 -67584.9166 -636.5724 0.0000 0.0000 21860.2704 -27169.3823 308.9185 -49029.6527 -26999.4912 310.5800 -47.6129 -42.4941 312151.4966 8.2676 9.5166 LDB: ============= START OF LOAD BALANCING ============== 54133.5 LDB: ============== END OF LOAD BALANCING =============== 54133.5 LDB: =============== DONE WITH MIGRATION ================ 54133.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54133.8 LDB: Largest compute 2543 load 0.039401 is 13.1% of average load 0.299947 LDB: Average compute 0.011338 is 3.8% of average load 0.299947 LDB: TIME 54133.8 LOAD: AVG 0.299947 MAX 0.320346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54133.9 LOAD: AVG 0.299947 MAX 0.320346 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54133.9 LOAD: AVG 0.299947 MAX 0.316017 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54133.9 LDB: =============== DONE WITH MIGRATION ================ 54133.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47209000 527.31 0.353255 125.146 0.353255 407.385 -379.506 125.146 -379.506 595.939 GPRESSURE: 47209000 580.059 -2.81682 159.229 -157.338 443.86 -398.916 42.2241 -390.766 583.757 PRESSAVG: 47209000 -88.6583 -22.5213 -20.0561 -22.5213 70.6557 9.06472 -20.0561 9.06472 27.8693 GPRESSAVG: 47209000 -86.2747 -21.4426 -17.4198 -21.3843 69.4361 10.9743 -18.8258 9.75116 28.7487 TIMING: 47209000 CPU: 54136, 0.00897505/step Wall: 54136, 0.00897505/step, 6.95816 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47209000 1869.2510 10395.2212 6794.1581 80.9470 -67860.6810 -326.7657 0.0000 0.0000 21848.4413 -27199.4281 308.7514 -49047.8694 -27029.4505 309.2456 510.2111 535.8920 312081.5807 3.2889 3.9701 PRESSURE: 47209500 119.192 153.475 -346.62 153.475 178.582 -47.7578 -346.62 -47.7578 -830.172 GPRESSURE: 47209500 125.125 13.5862 -440.483 115.551 198.236 -66.2425 -418.969 -122.499 -752.251 PRESSAVG: 47209500 14.8026 21.7747 47.8016 21.7747 -14.9464 -5.17296 47.8016 -5.17296 0.00868079 GPRESSAVG: 47209500 14.4885 21.2022 46.8561 20.5767 -15.7199 -5.10244 47.4427 -5.23749 1.141 TIMING: 47209500 CPU: 54140.5, 0.0089521/step Wall: 54140.5, 0.0089521/step, 6.93912 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47209500 1866.2467 10365.8920 6860.7899 76.8801 -67783.9250 -460.0366 0.0000 0.0000 22031.7922 -27042.3608 311.3424 -49074.1529 -26876.3163 310.2207 -177.4660 -142.9631 312182.7788 -0.0450 -0.0301 PRESSURE: 47210000 -394.023 138.605 89.3016 138.605 -44.2662 399.991 89.3016 399.991 143.927 GPRESSURE: 47210000 -200.383 70.2489 11.4852 34.2141 -28.2386 86.7786 -77.3148 37.7767 24.4059 PRESSAVG: 47210000 -66.5541 -23.8452 61.3466 -23.8452 65.4113 -41.4964 61.3466 -41.4964 7.74653 GPRESSAVG: 47210000 -65.2519 -27.0972 61.4965 -23.0569 66.2492 -41.6236 60.1984 -40.2194 6.80872 TIMING: 47210000 CPU: 54145, 0.00894855/step Wall: 54145, 0.00894855/step, 6.93512 hours remaining, 3762.992188 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: 47210000 1881.5747 10323.4641 6872.6928 85.7134 -68111.4643 -390.8544 0.0000 0.0000 22061.8883 -27276.9855 311.7677 -49338.8738 -27104.5652 310.0527 -98.1206 -68.0719 310589.8976 2.2012 2.6020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47210000 WRITING COORDINATES TO DCD FILE AT STEP 47210000 WRITING COORDINATES TO RESTART FILE AT STEP 47210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47210000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 54147.9 LDB: ============== END OF LOAD BALANCING =============== 54147.9 LDB: =============== DONE WITH MIGRATION ================ 54147.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54148.3 LDB: Largest compute 280 load 0.040054 is 13.3% of average load 0.300685 LDB: Average compute 0.011366 is 3.8% of average load 0.300685 LDB: TIME 54148.3 LOAD: AVG 0.300685 MAX 0.328122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54148.3 LOAD: AVG 0.300685 MAX 0.328122 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54148.3 LOAD: AVG 0.300685 MAX 0.318417 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54148.3 LDB: =============== DONE WITH MIGRATION ================ 54148.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47210500 310.947 -259.504 -248.131 -259.504 330.365 8.25944 -248.131 8.25944 51.5991 GPRESSURE: 47210500 212.049 -453.214 -33.967 -134.77 388.834 41.5863 -207.828 135.514 106.107 PRESSAVG: 47210500 -50.4098 5.96887 38.911 5.96887 66.7952 -58.2631 38.911 -58.2631 1.36829 GPRESSAVG: 47210500 -51.6912 6.37322 40.0588 6.29361 65.1127 -55.0118 38.8669 -59.675 0.342048 TIMING: 47210500 CPU: 54149.6, 0.00920297/step Wall: 54149.6, 0.00920297/step, 7.13103 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47210500 1895.4028 10349.0722 6891.1168 78.5529 -67973.8373 -488.7364 0.0000 0.0000 21980.6511 -27267.7779 310.6197 -49248.4290 -27099.9891 309.3629 230.9705 235.6636 310851.1997 5.9179 4.5878 PRESSURE: 47211000 820.547 71.3311 127.698 71.3311 -135.568 -100.922 127.698 -100.922 63.7362 GPRESSURE: 47211000 941.337 58.0041 112.613 -72.7443 -49.2923 -49.4841 -103.871 -84.4827 -7.9796 PRESSAVG: 47211000 -70.6643 -32.0189 -27.2072 -32.0189 97.3823 -11.7532 -27.2072 -11.7532 6.83626 GPRESSAVG: 47211000 -72.1164 -31.4037 -25.2841 -33.5966 97.0036 -11.406 -25.8077 -11.2706 6.64394 TIMING: 47211000 CPU: 54154, 0.00893814/step Wall: 54154, 0.00893814/step, 6.92458 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47211000 1870.0553 10532.3455 6833.5268 71.7361 -67992.2446 -569.8002 0.0000 0.0000 22023.9243 -27230.4569 311.2312 -49254.3812 -27061.8160 310.0694 249.5716 294.6885 311279.6964 11.1847 10.5104 PRESSURE: 47211500 -267.818 -69.9513 -419.261 -69.9513 -8.39926 -216.085 -419.261 -216.085 317.599 GPRESSURE: 47211500 -135.591 9.18037 -339.286 62.6166 -98.8961 -25.9141 -363.959 -284.592 386.012 PRESSAVG: 47211500 -152.957 -68.9752 25.4296 -68.9752 134.661 -66.1574 25.4296 -66.1574 7.29496 GPRESSAVG: 47211500 -151.634 -67.9313 24.421 -68.3634 134.787 -66.2674 25.4663 -65.2763 8.6663 TIMING: 47211500 CPU: 54158.5, 0.00893881/step Wall: 54158.5, 0.00893881/step, 6.92385 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47211500 1853.4996 10301.0971 6935.6081 79.2329 -67893.0020 -557.1510 0.0000 0.0000 21679.3261 -27601.3893 306.3615 -49280.7154 -27432.1326 309.9281 13.7941 50.5083 310615.5539 -3.6669 -2.7269 LDB: ============= START OF LOAD BALANCING ============== 54162.2 LDB: ============== END OF LOAD BALANCING =============== 54162.2 LDB: =============== DONE WITH MIGRATION ================ 54162.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54162.6 LDB: Largest compute 280 load 0.039536 is 13.1% of average load 0.301182 LDB: Average compute 0.011327 is 3.8% of average load 0.301182 LDB: TIME 54162.6 LOAD: AVG 0.301182 MAX 0.325649 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54162.6 LOAD: AVG 0.301182 MAX 0.325649 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54162.6 LOAD: AVG 0.301182 MAX 0.318575 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54162.6 LDB: =============== DONE WITH MIGRATION ================ 54162.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47212000 -700.887 -181.719 170.629 -181.719 -24.3096 215.929 170.629 215.929 -148.112 GPRESSURE: 47212000 -592.709 -15.1892 -27.5517 -307.095 -87.0264 242.395 73.0473 61.6867 -189.394 PRESSAVG: 47212000 -29.9157 -24.3642 -19.8371 -24.3642 14.9362 10.7614 -19.8371 10.7614 -15.3355 GPRESSAVG: 47212000 -27.4011 -24.8551 -19.4411 -26.2604 14.1346 11.125 -21.9474 11.0001 -14.7107 TIMING: 47212000 CPU: 54163, 0.00886874/step Wall: 54163, 0.00886874/step, 6.86835 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47212000 1805.9563 10337.3582 6923.2577 78.3093 -67600.4510 -704.6631 0.0000 0.0000 22078.7348 -27081.4977 312.0058 -49160.2325 -26899.4057 308.2910 -291.1029 -289.7098 312785.1827 -10.1050 -9.3257 PRESSURE: 47212500 -396.022 -206.135 425.772 -206.135 -285.214 6.3618 425.772 6.3618 -100.342 GPRESSURE: 47212500 -383.922 7.91892 332.436 -325.325 -167.328 -182.93 331.04 180.434 -103.821 PRESSAVG: 47212500 45.7398 -39.6676 4.69669 -39.6676 -10.8289 52.9681 4.69669 52.9681 28.1219 GPRESSAVG: 47212500 46.0738 -39.4827 5.30542 -39.8621 -10.1836 53.6368 4.62916 54.8523 26.8072 TIMING: 47212500 CPU: 54167.4, 0.00887594/step Wall: 54167.4, 0.00887594/step, 6.87269 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47212500 1844.5480 10251.0833 6842.2498 79.1222 -67497.7252 -678.0324 0.0000 0.0000 22006.0935 -27152.6607 310.9792 -49158.7542 -26986.9307 309.8682 -260.5258 -218.3567 311972.3129 21.0110 20.8992 PRESSURE: 47213000 243.318 -500.51 528.638 -500.51 74.6259 105.541 528.638 105.541 609.514 GPRESSURE: 47213000 336.835 -297.596 548.32 -548.508 225.381 39.8039 377.839 56.4634 473.425 PRESSAVG: 47213000 -40.7245 7.11293 9.4091 7.11293 65.4917 3.78716 9.4091 3.78716 -33.8882 GPRESSAVG: 47213000 -39.7366 7.10637 9.38884 6.74017 66.6121 5.78608 11.2562 4.71037 -33.9176 TIMING: 47213000 CPU: 54171.8, 0.00887119/step Wall: 54171.8, 0.00887119/step, 6.86778 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47213000 1859.2529 10388.2632 6885.1254 88.5985 -68070.8682 -348.8525 0.0000 0.0000 21947.8745 -27250.6062 310.1565 -49198.4807 -27069.6772 309.8238 309.1525 345.2136 311592.3980 -3.0403 -2.3474 LDB: ============= START OF LOAD BALANCING ============== 54176.4 LDB: ============== END OF LOAD BALANCING =============== 54176.4 LDB: =============== DONE WITH MIGRATION ================ 54176.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54176.8 LDB: Largest compute 122 load 0.041013 is 13.6% of average load 0.301275 LDB: Average compute 0.011370 is 3.8% of average load 0.301275 LDB: TIME 54176.8 LOAD: AVG 0.301275 MAX 0.324548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54176.8 LOAD: AVG 0.301275 MAX 0.324548 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54176.8 LOAD: AVG 0.301275 MAX 0.318946 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54176.8 LDB: =============== DONE WITH MIGRATION ================ 54176.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47213500 11.4064 52.2127 -7.16819 52.2127 698.585 342.069 -7.16819 342.069 121.828 GPRESSURE: 47213500 51.5544 8.45944 -23.4046 28.1617 652.698 235.894 -120.821 296.167 201.366 PRESSAVG: 47213500 -55.536 -39.124 21.8349 -39.124 18.5595 -35.1672 21.8349 -35.1672 4.18454 GPRESSAVG: 47213500 -54.5813 -40.8626 22.4215 -39.677 17.0119 -35.7193 23.1058 -33.9146 4.74098 TIMING: 47213500 CPU: 54176.3, 0.00889914/step Wall: 54176.3, 0.00889914/step, 6.88818 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47213500 1879.5131 10377.4834 6865.4468 76.6237 -68059.6196 -534.3662 0.0000 0.0000 22190.7168 -27204.2019 313.5882 -49394.9187 -27031.3495 310.8687 277.2731 301.8728 309550.6740 -10.9306 -10.9428 PRESSURE: 47214000 -190.103 420.719 -151.536 420.719 -89.8777 -411.693 -151.536 -411.693 75.5259 GPRESSURE: 47214000 -60.7297 498.875 -282.911 411.077 -73.5119 -285.336 -11.046 -283.793 17.8993 PRESSAVG: 47214000 68.756 -3.83061 -27.5843 -3.83061 -12.0424 33.2046 -27.5843 33.2046 -17.2004 GPRESSAVG: 47214000 68.1705 -5.91326 -27.2019 -3.57726 -12.7216 31.8945 -27.2545 32.9433 -16.8602 TIMING: 47214000 CPU: 54180.8, 0.00895469/step Wall: 54180.8, 0.00895469/step, 6.92994 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47214000 1877.6513 10204.4602 6866.4119 85.3910 -67705.7829 -636.3629 0.0000 0.0000 22061.8078 -27246.4236 311.7665 -49308.2314 -27068.0689 310.2217 -68.1518 -38.7808 311189.6852 13.1711 12.8629 PRESSURE: 47214500 -145.119 -169.144 -198.929 -169.144 -42.3844 232.27 -198.929 232.27 -58.5264 GPRESSURE: 47214500 -101.625 -82.8738 -286.822 -25.2648 -82.1187 305.456 -308.079 49.3813 -30.2038 PRESSAVG: 47214500 -5.22622 -13.3685 -28.5901 -13.3685 -15.677 52.4592 -28.5901 52.4592 -22.0673 GPRESSAVG: 47214500 -4.89705 -13.9619 -28.1439 -14.4116 -17.1873 51.1536 -28.1255 52.2202 -20.0698 TIMING: 47214500 CPU: 54185.2, 0.00887572/step Wall: 54185.2, 0.00887572/step, 6.86759 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47214500 1889.0054 10454.4114 6913.9017 83.4117 -68100.7429 -520.6457 0.0000 0.0000 22167.3402 -27113.3182 313.2579 -49280.6584 -26934.4119 309.9531 -82.0098 -71.3159 310434.9916 -14.3235 -14.0514 LDB: ============= START OF LOAD BALANCING ============== 54190.7 LDB: ============== END OF LOAD BALANCING =============== 54190.7 LDB: =============== DONE WITH MIGRATION ================ 54190.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54191 LDB: Largest compute 2530 load 0.042957 is 14.3% of average load 0.300232 LDB: Average compute 0.011365 is 3.8% of average load 0.300232 LDB: TIME 54191 LOAD: AVG 0.300232 MAX 0.326125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54191 LOAD: AVG 0.300232 MAX 0.326125 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54191 LOAD: AVG 0.300232 MAX 0.317896 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54191 LDB: =============== DONE WITH MIGRATION ================ 54191 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47215000 WRITING COORDINATES TO RESTART FILE AT STEP 47215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47215000 173.859 223.771 45.8779 223.771 -274.827 -15.9075 45.8779 -15.9075 877.192 GPRESSURE: 47215000 123.509 337.285 -89.5867 170.166 -87.6144 -9.91624 49.3614 73.9078 755.232 PRESSAVG: 47215000 13.7966 -24.6738 -64.0755 -24.6738 24.326 -8.09129 -64.0755 -8.09129 6.02162 GPRESSAVG: 47215000 13.8877 -23.9692 -63.1738 -24.8229 26.0031 -7.27379 -67.2471 -7.01526 3.98049 TIMING: 47215000 CPU: 54189.6, 0.00889952/step Wall: 54189.6, 0.00889952/step, 6.88477 hours remaining, 3762.992188 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: 47215000 1795.4836 10276.6546 6893.6296 89.4357 -67370.0341 -760.2779 0.0000 0.0000 21825.6674 -27249.4412 308.4295 -49075.1086 -27083.0378 310.5496 258.7414 263.7091 311000.4905 14.7147 14.6238 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47215000 PRESSURE: 47215500 -620.856 659.76 56.9904 659.76 -133.942 -76.5082 56.9904 -76.5082 -3.57795 GPRESSURE: 47215500 -436.991 597.763 149.943 656.019 -191.712 -114.424 227.52 -208.641 -63.2789 PRESSAVG: 47215500 -60.4977 -36.1439 43.3828 -36.1439 4.30307 -4.28805 43.3828 -4.28805 11.2907 GPRESSAVG: 47215500 -59.595 -37.6836 44.5479 -35.7502 4.27598 -3.8965 46.6127 -6.18283 13.5777 TIMING: 47215500 CPU: 54194.1, 0.00884969/step Wall: 54194.1, 0.00884969/step, 6.84499 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47215500 1896.6027 10303.6863 6886.0866 95.4659 -67494.2394 -668.3173 0.0000 0.0000 21969.9920 -27010.7233 310.4691 -48980.7153 -26845.8902 310.5470 -252.7922 -230.6605 312485.0428 -14.9680 -13.9138 PRESSURE: 47216000 3.53005 146.994 134.061 146.994 -368.071 131.974 134.061 131.974 -88.0293 GPRESSURE: 47216000 -124.722 197.339 130.154 -57.8865 -255.064 -69.105 118.509 147.659 -6.9134 PRESSAVG: 47216000 6.05345 -56.6226 -7.78567 -56.6226 17.4301 51.3848 -7.78567 51.3848 -7.21708 GPRESSAVG: 47216000 6.40586 -58.548 -9.0871 -56.2003 19.7365 49.2741 -8.46011 51.3139 -7.0422 TIMING: 47216000 CPU: 54198.5, 0.00889532/step Wall: 54198.5, 0.00889533/step, 6.87905 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47216000 1850.1749 10297.2976 6855.8529 87.5328 -67752.7454 -620.6887 0.0000 0.0000 22046.2195 -27236.3564 311.5463 -49282.5759 -27058.9087 310.5433 -150.8566 -128.8997 310526.9896 5.4221 6.3667 PRESSURE: 47216500 -294.465 -319.725 -26.6674 -319.725 44.9701 -194.665 -26.6674 -194.665 461.73 GPRESSURE: 47216500 -100.183 -288.045 -10.6223 -103.867 -104.76 -182.36 113.569 -94.391 409.023 PRESSAVG: 47216500 -37.9517 -2.05278 -25.7932 -2.05278 17.532 42.1774 -25.7932 42.1774 12.2493 GPRESSAVG: 47216500 -38.6534 0.402637 -23.1769 -4.29688 15.959 42.5944 -25.9905 41.7741 14.1648 TIMING: 47216500 CPU: 54203, 0.00888154/step Wall: 54203, 0.00888153/step, 6.86715 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47216500 1833.2809 10306.8939 6859.4239 79.7956 -67875.7391 -432.5883 0.0000 0.0000 21888.6915 -27340.2415 309.3202 -49228.9331 -27171.6352 309.5666 70.7452 68.0269 311072.3153 -2.7234 -2.8432 LDB: ============= START OF LOAD BALANCING ============== 54204.9 LDB: ============== END OF LOAD BALANCING =============== 54204.9 LDB: =============== DONE WITH MIGRATION ================ 54204.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54205.3 LDB: Largest compute 280 load 0.040988 is 13.7% of average load 0.299844 LDB: Average compute 0.011329 is 3.8% of average load 0.299844 LDB: TIME 54205.3 LOAD: AVG 0.299844 MAX 0.326793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54205.3 LOAD: AVG 0.299844 MAX 0.326793 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54205.3 LOAD: AVG 0.299844 MAX 0.317651 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54205.3 LDB: =============== DONE WITH MIGRATION ================ 54205.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47217000 -267.691 307.009 -91.2279 307.009 20.6488 251.031 -91.2279 251.031 -793.803 GPRESSURE: 47217000 -239.35 211.249 -111.353 173.64 93.7788 289.13 -103.347 13.2786 -851.921 PRESSAVG: 47217000 22.0909 48.254 75.5897 48.254 -24.1196 36.2891 75.5897 36.2891 4.52601 GPRESSAVG: 47217000 22.589 49.7202 74.9723 49.0751 -23.373 36.5491 75.2562 35.5895 4.62538 TIMING: 47217000 CPU: 54207.4, 0.00890181/step Wall: 54207.4, 0.00890182/step, 6.8816 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47217000 1889.0481 10343.6523 6908.0093 77.1482 -67510.8612 -779.0480 0.0000 0.0000 22047.4080 -27024.6433 311.5631 -49072.0513 -26856.6484 310.0120 -346.9486 -332.4974 311437.2498 0.8324 1.2805 PRESSURE: 47217500 756.051 -138.156 167.561 -138.156 -440.969 150.447 167.561 150.447 -490.167 GPRESSURE: 47217500 698.883 -102.115 108.331 -274.887 -453.473 62.0819 150.987 379.573 -444.828 PRESSAVG: 47217500 61.2243 -35.8079 14.793 -35.8079 -32.053 15.2064 14.793 15.2064 -23.0394 GPRESSAVG: 47217500 60.8881 -36.2374 17.2717 -34.633 -31.6018 14.7341 13.8874 15.0587 -23.5036 TIMING: 47217500 CPU: 54211.8, 0.00887517/step Wall: 54211.8, 0.00887517/step, 6.85976 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47217500 1890.1357 10344.1221 6908.4671 76.4442 -67594.8057 -555.0868 0.0000 0.0000 21938.7503 -26991.9732 310.0276 -48930.7234 -26813.1554 310.5578 -58.3619 -66.4727 312290.1627 2.0440 1.9276 PRESSURE: 47218000 -740.42 -58.006 694.927 -58.006 -633.1 198.096 694.927 198.096 610.658 GPRESSURE: 47218000 -518.41 -130.896 652.243 -62.6137 -632.597 133.175 572.781 225.562 466.558 PRESSAVG: 47218000 38.9798 18.9059 -1.29087 18.9059 1.78257 -17.9112 -1.29087 -17.9112 -5.05236 GPRESSAVG: 47218000 38.7522 18.5726 0.0753738 16.8568 0.777254 -18.3176 -3.43314 -18.0491 -7.09765 TIMING: 47218000 CPU: 54216.3, 0.00887278/step Wall: 54216.3, 0.00887278/step, 6.85669 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47218000 1914.3574 10315.0943 6892.6047 98.2281 -67547.2847 -680.3858 0.0000 0.0000 22082.1150 -26925.2711 312.0535 -49007.3861 -26748.4952 310.9542 -254.2875 -228.1495 312129.9240 11.9033 10.8106 LDB: ============= START OF LOAD BALANCING ============== 54219.1 LDB: ============== END OF LOAD BALANCING =============== 54219.1 LDB: =============== DONE WITH MIGRATION ================ 54219.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54219.5 LDB: Largest compute 122 load 0.042509 is 14.2% of average load 0.299546 LDB: Average compute 0.011325 is 3.8% of average load 0.299546 LDB: TIME 54219.5 LOAD: AVG 0.299546 MAX 0.323826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54219.5 LOAD: AVG 0.299546 MAX 0.323826 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54219.5 LOAD: AVG 0.299546 MAX 0.317467 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54219.5 LDB: =============== DONE WITH MIGRATION ================ 54219.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47218500 22.2707 169.916 -111.822 169.916 290.701 426.48 -111.822 426.48 -78.348 GPRESSURE: 47218500 86.6365 135.721 -110.036 75.5253 258.174 530.45 -15.9015 279.766 28.5672 PRESSAVG: 47218500 -17.4289 -64.2105 29.2312 -64.2105 5.53098 -17.9688 29.2312 -17.9688 10.1629 GPRESSAVG: 47218500 -16.6685 -63.6079 30.0913 -64.4463 5.84409 -19.339 28.9329 -18.8425 11.8803 TIMING: 47218500 CPU: 54220.7, 0.00887978/step Wall: 54220.7, 0.00887978/step, 6.86086 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47218500 1900.4127 10433.9885 6906.8894 83.6158 -67946.3526 -604.6772 0.0000 0.0000 21994.7896 -27231.3339 310.8195 -49226.1235 -27063.2093 310.4900 78.2078 124.4594 311468.7208 -0.5783 0.3520 PRESSURE: 47219000 833.803 405.979 -102.628 405.979 507.66 40.3919 -102.628 40.3919 224.804 GPRESSURE: 47219000 642.428 413.957 -106.452 428.384 520.66 48.1407 -126.542 -7.00037 372.708 PRESSAVG: 47219000 -1.57771 51.5558 10.1173 51.5558 22.6962 -107.442 10.1173 -107.442 22.5053 GPRESSAVG: 47219000 -3.61525 53.2558 9.81825 51.8097 23.2826 -106.422 10.5386 -108.586 22.2521 TIMING: 47219000 CPU: 54225.2, 0.00893266/step Wall: 54225.2, 0.00893266/step, 6.90048 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47219000 1898.1334 10311.7138 6876.2908 69.4860 -67783.9059 -539.2996 0.0000 0.0000 21789.5321 -27378.0493 307.9189 -49167.5814 -27214.6914 309.8482 522.0888 511.9320 310920.4033 14.5413 13.9731 PRESSURE: 47219500 -57.7927 -183.333 285.477 -183.333 -142.191 -29.4474 285.477 -29.4474 -67.6181 GPRESSURE: 47219500 -56.4698 -130.812 370.151 -160.554 21.0241 39.7541 247.942 46.9704 -151.978 PRESSAVG: 47219500 -79.3942 -28.662 46.5572 -28.662 20.4593 -84.9295 46.5572 -84.9295 4.97543 GPRESSAVG: 47219500 -78.4411 -27.5359 46.7516 -27.6739 20.0557 -86.5887 44.8013 -83.5854 7.74662 TIMING: 47219500 CPU: 54229.7, 0.0089491/step Wall: 54229.7, 0.00894909/step, 6.91193 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47219500 1908.5912 10404.5669 6857.8766 90.2534 -67664.3532 -707.9315 0.0000 0.0000 22048.5864 -27062.4103 311.5797 -49110.9967 -26888.2977 310.6180 -89.2007 -62.4746 310964.1316 -17.9865 -16.8796 LDB: ============= START OF LOAD BALANCING ============== 54233.4 LDB: ============== END OF LOAD BALANCING =============== 54233.4 LDB: =============== DONE WITH MIGRATION ================ 54233.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54233.8 LDB: Largest compute 280 load 0.040531 is 13.5% of average load 0.299862 LDB: Average compute 0.011329 is 3.8% of average load 0.299862 LDB: TIME 54233.8 LOAD: AVG 0.299862 MAX 0.327919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54233.8 LOAD: AVG 0.299862 MAX 0.327919 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54233.8 LOAD: AVG 0.299862 MAX 0.317756 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54233.8 LDB: =============== DONE WITH MIGRATION ================ 54233.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47220000 WRITING COORDINATES TO RESTART FILE AT STEP 47220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47220000 -1214.65 -40.7279 219.502 -40.7279 -218.044 -226.859 219.502 -226.859 -1122.58 GPRESSURE: 47220000 -990.542 23.9535 147.343 -110.834 -281.923 -248.52 227.826 -271.68 -1169.72 PRESSAVG: 47220000 -21.0543 23.8 -4.57132 23.8 16.1418 36.4929 -4.57132 36.4929 -3.21953 GPRESSAVG: 47220000 -20.6404 23.1502 -3.70768 22.6813 18.3351 36.1864 -3.31064 33.7287 -3.76751 TIMING: 47220000 CPU: 54234.2, 0.00903262/step Wall: 54234.2, 0.00903263/step, 6.97519 hours remaining, 3762.992188 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: 47220000 1905.2473 10476.4900 6868.0661 83.2614 -67710.1807 -736.3233 0.0000 0.0000 21980.8944 -27132.5448 310.6231 -49113.4392 -26960.1538 310.4731 -851.7580 -814.0601 311974.3479 -2.7107 -2.0243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47220000 PRESSURE: 47220500 -205.591 -351.749 216.831 -351.749 -188.511 511.611 216.831 511.611 611.767 GPRESSURE: 47220500 -31.456 -363.941 403.239 -247.909 -227.363 550.234 179.641 415.533 506.231 PRESSAVG: 47220500 -0.898666 49.3591 1.27051 49.3591 14.6767 11.6064 1.27051 11.6064 -11.4628 GPRESSAVG: 47220500 -0.869699 50.3474 3.48861 49.2387 12.681 11.3592 2.53593 11.8169 -11.5961 TIMING: 47220500 CPU: 54238.6, 0.00893212/step Wall: 54238.6, 0.00893212/step, 6.89634 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47220500 1813.6824 10408.0547 6865.1555 70.3762 -67562.0309 -715.9172 0.0000 0.0000 22006.0182 -27114.6611 310.9782 -49120.6793 -26936.3804 310.6150 72.5551 82.4707 311152.8032 0.7717 0.0718 PRESSURE: 47221000 103.224 101.338 -170.453 101.338 550.268 -158.999 -170.453 -158.999 -548.234 GPRESSURE: 47221000 36.2804 -43.2837 51.1706 -56.0982 653.993 -80.8917 -243.285 -104.589 -498.823 PRESSAVG: 47221000 15.2308 -26.4086 25.4715 -26.4086 26.9165 -17.1815 25.4715 -17.1815 2.35703 GPRESSAVG: 47221000 14.8148 -27.5225 26.3634 -26.6545 27.2022 -16.9256 25.2627 -18.5263 2.67681 TIMING: 47221000 CPU: 54243.1, 0.00889018/step Wall: 54243.1, 0.00889018/step, 6.86272 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47221000 1831.3837 10310.1546 6918.4505 91.1911 -67528.5349 -724.0485 0.0000 0.0000 22165.0786 -26936.3249 313.2259 -49101.4035 -26755.0846 310.9715 35.0861 63.8167 311534.7238 14.8348 14.8979 LDB: ============= START OF LOAD BALANCING ============== 54247.7 LDB: ============== END OF LOAD BALANCING =============== 54247.7 LDB: =============== DONE WITH MIGRATION ================ 54247.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54248.1 LDB: Largest compute 280 load 0.045664 is 15.2% of average load 0.299780 LDB: Average compute 0.011307 is 3.8% of average load 0.299780 LDB: TIME 54248.1 LOAD: AVG 0.29978 MAX 0.32793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54248.1 LOAD: AVG 0.29978 MAX 0.32793 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54248.1 LOAD: AVG 0.29978 MAX 0.317201 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54248.1 LDB: =============== DONE WITH MIGRATION ================ 54248.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47221500 158.696 68.6909 540.907 68.6909 100.896 -409.587 540.907 -409.587 580.228 GPRESSURE: 47221500 233.059 276.182 437.381 -13.3499 23.0295 -307.478 328.95 -170.001 638.304 PRESSAVG: 47221500 -69.4165 -56.565 65.2773 -56.565 72.934 -33.7078 65.2773 -33.7078 19.0398 GPRESSAVG: 47221500 -71.8071 -55.1885 64.6727 -56.582 73.239 -35.0356 65.672 -30.7506 19.9438 TIMING: 47221500 CPU: 54247.6, 0.00896046/step Wall: 54247.6, 0.00896046/step, 6.91573 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47221500 1864.5560 10484.9410 6831.9087 89.3191 -67489.3340 -643.1796 0.0000 0.0000 21868.3511 -26993.4378 309.0327 -48861.7889 -26824.2587 311.1729 279.9399 298.1308 311269.8672 7.5191 7.1252 PRESSURE: 47222000 -380.526 145.312 130.722 145.312 -55.704 -51.1051 130.722 -51.1051 -561.325 GPRESSURE: 47222000 -405.315 80.5734 123.072 -51.9387 -0.266281 -103.418 131.082 -173.575 -542.436 PRESSAVG: 47222000 -62.3601 -65.7324 38.3537 -65.7324 105.09 11.3841 38.3537 11.3841 6.51502 GPRESSAVG: 47222000 -61.2059 -65.663 40.6156 -64.3444 104.125 11.3145 36.4536 7.75229 6.05123 TIMING: 47222000 CPU: 54252, 0.00893414/step Wall: 54252, 0.00893414/step, 6.89418 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47222000 1896.4092 10404.1331 6849.9399 78.1546 -67607.9929 -659.6401 0.0000 0.0000 21990.4823 -27048.5140 310.7586 -49038.9963 -26876.7822 310.9510 -332.5184 -316.0058 311342.7407 16.4149 16.3234 PRESSURE: 47222500 253.12 -249.347 21.657 -249.347 407.139 -299.417 21.657 -299.417 440.45 GPRESSURE: 47222500 348.387 -412.407 107.507 -81.9234 384.635 -106.592 50.5816 -245.06 427.339 PRESSAVG: 47222500 36.5472 -28.8656 -10.7827 -28.8656 -36.674 -34.2672 -10.7827 -34.2672 -15.553 GPRESSAVG: 47222500 36.0519 -28.0485 -11.7145 -28.5315 -36.1356 -36.1424 -10.4349 -31.7958 -17.3566 TIMING: 47222500 CPU: 54256.5, 0.00898318/step Wall: 54256.5, 0.00898318/step, 6.93077 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47222500 1880.0312 10502.5546 6892.0821 81.6760 -67701.4540 -481.9740 0.0000 0.0000 22031.8066 -26795.2776 311.3426 -48827.0842 -26629.6177 311.2505 366.9029 386.7868 311727.3365 -5.2266 -5.8134 LDB: ============= START OF LOAD BALANCING ============== 54262.1 LDB: ============== END OF LOAD BALANCING =============== 54262.1 LDB: =============== DONE WITH MIGRATION ================ 54262.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54262.4 LDB: Largest compute 280 load 0.040028 is 13.4% of average load 0.299793 LDB: Average compute 0.011309 is 3.8% of average load 0.299793 LDB: TIME 54262.4 LOAD: AVG 0.299793 MAX 0.324128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54262.4 LOAD: AVG 0.299793 MAX 0.324128 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54262.4 LOAD: AVG 0.299793 MAX 0.317073 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54262.5 LDB: =============== DONE WITH MIGRATION ================ 54262.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47223000 153.7 147.428 -196.602 147.428 59.7029 -299.206 -196.602 -299.206 461.252 GPRESSURE: 47223000 218.91 264.772 -258.737 65.5374 -59.6345 -271.668 -272.433 -21.151 574.663 PRESSAVG: 47223000 3.00421 3.12027 30.2737 3.12027 69.9786 -0.27465 30.2737 -0.27465 14.302 GPRESSAVG: 47223000 4.98039 1.9515 29.264 2.48868 68.6826 -1.63254 30.3866 -0.00645161 13.3838 TIMING: 47223000 CPU: 54261, 0.00903127/step Wall: 54261, 0.00903127/step, 6.96662 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47223000 1865.7705 10340.3228 6834.3036 89.6140 -67690.8144 -470.9619 0.0000 0.0000 22022.3283 -27009.4371 311.2086 -49031.7654 -26834.0544 311.4469 224.8849 244.6462 312205.4033 29.0949 29.0156 PRESSURE: 47223500 632.026 -259.562 -224.21 -259.562 -245.627 -290.723 -224.21 -290.723 674.282 GPRESSURE: 47223500 455.782 -363.32 -195.051 -310.851 -8.36511 -408.132 -161.678 -222.955 711.382 PRESSAVG: 47223500 -29.3894 -68.3484 11.9924 -68.3484 5.41582 -14.6441 11.9924 -14.6441 7.94529 GPRESSAVG: 47223500 -31.7023 -68.3933 11.6453 -67.0578 6.955 -14.0074 8.27234 -13.957 6.51183 TIMING: 47223500 CPU: 54265.5, 0.00898122/step Wall: 54265.5, 0.00898122/step, 6.92676 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47223500 1923.7397 10352.6146 6848.0303 82.4887 -67828.0442 -327.3741 0.0000 0.0000 21829.3737 -27119.1713 308.4819 -48948.5450 -26942.6983 311.0479 353.5604 386.2664 312134.1548 -5.3428 -6.0785 PRESSURE: 47224000 -620.099 -20.2886 72.9548 -20.2886 407.442 -121.526 72.9548 -121.526 194.911 GPRESSURE: 47224000 -423.277 25.9029 -48.2783 122.951 303.814 -31.7887 -7.72416 -233.242 133.675 PRESSAVG: 47224000 -6.22777 -48.4998 -15.3212 -48.4998 55.8611 4.03881 -15.3212 4.03881 -4.01772 GPRESSAVG: 47224000 -6.33967 -49.7542 -13.4587 -46.3987 58.2146 4.47898 -14.6774 5.6498 -5.39938 TIMING: 47224000 CPU: 54270, 0.00893821/step Wall: 54270, 0.00893822/step, 6.89236 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47224000 1866.1415 10386.6273 6873.8416 91.8929 -67881.1961 -525.3155 0.0000 0.0000 21941.1001 -27246.9081 310.0608 -49188.0082 -27072.9910 309.3126 -5.9153 4.7373 311109.6256 15.2052 15.4918 PRESSURE: 47224500 -34.5705 -176.413 -13.4946 -176.413 -287.597 -356.44 -13.4946 -356.44 -7.22855 GPRESSURE: 47224500 -149.02 -109.592 171.034 -218.03 -266.962 -303.384 99.6573 -352.382 35.0345 PRESSAVG: 47224500 8.80512 -5.55308 8.05783 -5.55308 -9.75133 24.617 8.05783 24.617 -39.7779 GPRESSAVG: 47224500 9.83934 -4.1314 7.72801 -4.50175 -10.8087 24.1936 8.98044 22.9928 -39.6324 TIMING: 47224500 CPU: 54274.5, 0.00898093/step Wall: 54274.5, 0.00898093/step, 6.92404 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47224500 1891.7603 10431.5812 6895.1143 78.7894 -67702.7864 -676.4730 0.0000 0.0000 22030.7945 -27051.2197 311.3283 -49082.0142 -26877.8360 310.4822 -109.7986 -126.9826 312032.7382 -13.5747 -13.5339 LDB: ============= START OF LOAD BALANCING ============== 54276.4 LDB: ============== END OF LOAD BALANCING =============== 54276.4 LDB: =============== DONE WITH MIGRATION ================ 54276.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54276.8 LDB: Largest compute 280 load 0.038976 is 13.0% of average load 0.300454 LDB: Average compute 0.011354 is 3.8% of average load 0.300454 LDB: TIME 54276.8 LOAD: AVG 0.300454 MAX 0.323949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54276.8 LOAD: AVG 0.300454 MAX 0.323949 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54276.8 LOAD: AVG 0.300454 MAX 0.318465 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54276.8 LDB: =============== DONE WITH MIGRATION ================ 54276.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47225000 WRITING COORDINATES TO RESTART FILE AT STEP 47225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47225000 330.25 -28.9109 -576.446 -28.9109 -34.4279 -66.3674 -576.446 -66.3674 364.926 GPRESSURE: 47225000 327.515 -96.7864 -448.433 -54.4962 -10.793 -64.9678 -472.245 120.332 365.691 PRESSAVG: 47225000 2.86996 -35.5825 31.8332 -35.5825 57.3649 5.86037 31.8332 5.86037 -13.042 GPRESSAVG: 47225000 1.53605 -35.6402 32.4502 -35.8683 57.6043 7.10501 34.7177 6.76602 -14.9227 TIMING: 47225000 CPU: 54279.1, 0.00914382/step Wall: 54279.1, 0.00914382/step, 7.04836 hours remaining, 3762.992188 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: 47225000 1902.2143 10434.8522 6852.1223 90.9948 -67822.4001 -539.8370 0.0000 0.0000 22043.1490 -27038.9045 311.5029 -49082.0535 -26878.9805 311.3974 220.2494 227.4711 311424.1779 15.7310 14.7392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47225000 PRESSURE: 47225500 -426.188 -412.098 50.3098 -412.098 -355.999 313.226 50.3098 313.226 385.062 GPRESSURE: 47225500 -409.478 -591.897 -18.4841 -493.55 -146.784 280.415 5.81666 361.996 252.25 PRESSAVG: 47225500 5.80347 3.836 -0.308683 3.836 -30.8885 -36.4895 -0.308683 -36.4895 -23.1813 GPRESSAVG: 47225500 5.11693 2.67339 -1.413 5.06863 -31.089 -35.6602 0.480891 -37.136 -24.4883 TIMING: 47225500 CPU: 54283.6, 0.00903192/step Wall: 54283.6, 0.00903192/step, 6.96085 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47225500 1914.4688 10324.0218 6864.1364 80.1644 -67766.8072 -483.8111 0.0000 0.0000 22084.8542 -26982.9727 312.0922 -49067.8269 -26812.4232 311.7846 -132.3753 -101.3372 311227.6817 -16.0888 -16.8201 PRESSURE: 47226000 -27.4146 37.4592 39.8755 37.4592 -354.738 -63.9282 39.8755 -63.9282 -135.073 GPRESSURE: 47226000 -63.2282 -23.1995 -161.133 31.3598 -372.529 -91.0829 173.323 -61.7655 -62.9888 PRESSAVG: 47226000 -6.14222 -15.424 33.3008 -15.424 34.0465 -1.26999 33.3008 -1.26999 14.9083 GPRESSAVG: 47226000 -4.39607 -14.2584 35.2146 -13.5874 35.324 -2.14708 31.2028 -0.608779 15.8866 TIMING: 47226000 CPU: 54288.1, 0.00908097/step Wall: 54288.1, 0.00908097/step, 6.99739 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47226000 1825.5129 10346.2340 6901.2632 75.0679 -67297.6200 -879.7411 0.0000 0.0000 21798.4747 -27230.8084 308.0453 -49029.2831 -27059.9604 310.2427 -172.4084 -166.2487 313111.8267 14.2708 15.6048 LDB: ============= START OF LOAD BALANCING ============== 54291 LDB: ============== END OF LOAD BALANCING =============== 54291 LDB: =============== DONE WITH MIGRATION ================ 54291 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54291.3 LDB: Largest compute 280 load 0.042211 is 14.1% of average load 0.300392 LDB: Average compute 0.011309 is 3.8% of average load 0.300392 LDB: TIME 54291.3 LOAD: AVG 0.300392 MAX 0.325902 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54291.3 LOAD: AVG 0.300392 MAX 0.325902 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54291.3 LOAD: AVG 0.300392 MAX 0.318377 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54291.3 LDB: =============== DONE WITH MIGRATION ================ 54291.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47226500 -566.948 -131.792 213.701 -131.792 277.29 -16.8096 213.701 -16.8096 -210.628 GPRESSURE: 47226500 -481.382 -70.3848 243.772 15.0057 301.997 -141.774 174.204 -79.8411 -232.922 PRESSAVG: 47226500 19.8977 -81.944 -28.4249 -81.944 28.0802 -33.3502 -28.4249 -33.3502 -7.52817 GPRESSAVG: 47226500 21.0832 -80.7127 -27.3479 -83.9193 26.4732 -31.6861 -29.1309 -31.9199 -8.37169 TIMING: 47226500 CPU: 54292.6, 0.00895064/step Wall: 54292.6, 0.00895064/step, 6.89572 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47226500 1831.4961 10256.8990 6881.3137 82.4935 -67841.9367 -571.2927 0.0000 0.0000 22038.7473 -27322.2799 311.4407 -49361.0272 -27148.1679 308.5938 -166.7620 -137.4358 313216.0958 13.4833 13.0616 PRESSURE: 47227000 -272.477 -121.594 188.99 -121.594 -568.726 -28.3366 188.99 -28.3366 -153.565 GPRESSURE: 47227000 -17.3783 -243.549 206.921 -127.761 -627.993 -15.3401 -180.275 -35.9562 -294.707 PRESSAVG: 47227000 0.374956 2.70673 17.504 2.70673 36.3206 -8.4638 17.504 -8.4638 -26.6315 GPRESSAVG: 47227000 -1.22219 2.20404 16.3453 1.49505 37.4967 -8.50962 17.0627 -7.98119 -26.1384 TIMING: 47227000 CPU: 54297, 0.00888507/step Wall: 54297, 0.00888507/step, 6.84398 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47227000 1885.1252 10309.3703 6836.6687 90.9085 -67756.7481 -652.0755 0.0000 0.0000 21851.0672 -27435.6837 308.7885 -49286.7509 -27261.2091 309.9458 -331.5894 -313.3593 311382.8654 3.3547 3.3787 PRESSURE: 47227500 -134.138 330.72 -190.732 330.72 -262.656 30.5076 -190.732 30.5076 74.4305 GPRESSURE: 47227500 -191.772 236.604 -152.192 409.734 -230.803 -35.7266 119.869 -168.688 94.0056 PRESSAVG: 47227500 -73.2431 -71.5777 -29.1469 -71.5777 49.4134 -7.2782 -29.1469 -7.2782 -13.5941 GPRESSAVG: 47227500 -72.8982 -72.0501 -28.6134 -70.6316 48.1703 -7.99811 -29.4116 -5.16514 -14.3495 TIMING: 47227500 CPU: 54301.5, 0.00889336/step Wall: 54301.5, 0.00889335/step, 6.84912 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47227500 1852.2477 10406.0305 6874.8710 91.7329 -67788.1553 -737.8701 0.0000 0.0000 22000.8606 -27300.2827 310.9053 -49301.1433 -27134.0213 309.6520 -107.4546 -109.5230 311139.5581 -12.4746 -13.0258 LDB: ============= START OF LOAD BALANCING ============== 54305.2 LDB: ============== END OF LOAD BALANCING =============== 54305.2 LDB: =============== DONE WITH MIGRATION ================ 54305.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54305.6 LDB: Largest compute 280 load 0.041375 is 13.8% of average load 0.300508 LDB: Average compute 0.011312 is 3.8% of average load 0.300508 LDB: TIME 54305.6 LOAD: AVG 0.300508 MAX 0.323577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54305.6 LOAD: AVG 0.300508 MAX 0.323577 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54305.6 LOAD: AVG 0.300508 MAX 0.318458 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54305.6 LDB: =============== DONE WITH MIGRATION ================ 54305.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47228000 155.183 3.29254 -61.807 3.29254 157.57 -162.038 -61.807 -162.038 408.869 GPRESSURE: 47228000 269.69 174.496 47.3136 16.8031 78.4104 -308.043 -251.618 -188.69 390.949 PRESSAVG: 47228000 -0.553409 -45.1366 56.9976 -45.1366 7.02167 0.958309 56.9976 0.958309 -6.29571 GPRESSAVG: 47228000 -0.0873161 -46.023 58.6917 -45.5154 6.95656 -0.254997 56.7746 2.36983 -6.61964 TIMING: 47228000 CPU: 54306, 0.00894177/step Wall: 54306, 0.00894177/step, 6.88517 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47228000 1831.4355 10275.8631 6885.4170 93.5342 -67877.1672 -608.3732 0.0000 0.0000 21927.5274 -27471.7631 309.8690 -49399.2905 -27296.8852 309.4208 240.5408 246.3500 310822.2670 0.0575 0.0832 PRESSURE: 47228500 -311.588 194.828 -27.4158 194.828 -51.821 118.063 -27.4158 118.063 -160.791 GPRESSURE: 47228500 -267.645 248.693 110.886 274.955 -31.7188 118.805 26.9861 8.92611 -111.375 PRESSAVG: 47228500 -14.7875 2.71493 38.1769 2.71493 39.2593 6.76969 38.1769 6.76969 32.6353 GPRESSAVG: 47228500 -14.0894 2.91033 38.1933 3.50807 40.638 6.39463 39.7009 8.54791 31.3728 TIMING: 47228500 CPU: 54310.4, 0.00892416/step Wall: 54310.4, 0.00892416/step, 6.87037 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47228500 1885.5041 10281.1245 6933.1922 92.1580 -67799.1785 -722.0904 0.0000 0.0000 21907.2277 -27422.0625 309.5821 -49329.2902 -27253.9098 308.5345 -174.7335 -136.9128 310149.5746 19.0357 19.3071 PRESSURE: 47229000 -653.626 0.029238 -61.6674 0.0292379 -236.401 488.221 -61.6674 488.221 -276.614 GPRESSURE: 47229000 -608.513 250.034 145.013 206.221 -232.905 471.857 -248.714 345.403 -341.989 PRESSAVG: 47229000 -68.8747 -56.5963 -97.1815 -56.5963 73.2326 11.1986 -97.1815 11.1986 -9.34247 GPRESSAVG: 47229000 -68.3623 -53.795 -95.9079 -57.882 74.2664 9.40041 -97.4685 11.217 -10.4605 TIMING: 47229000 CPU: 54314.9, 0.00891243/step Wall: 54314.9, 0.00891243/step, 6.86009 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47229000 1877.3549 10379.8203 6840.6429 90.4588 -67758.2699 -779.0691 0.0000 0.0000 21771.0569 -27578.0051 307.6578 -49349.0620 -27402.4942 309.2431 -388.8804 -394.4688 312069.8387 -1.6615 -1.5188 LDB: ============= START OF LOAD BALANCING ============== 54319.5 LDB: ============== END OF LOAD BALANCING =============== 54319.5 LDB: =============== DONE WITH MIGRATION ================ 54319.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54319.9 LDB: Largest compute 280 load 0.042184 is 14.0% of average load 0.300540 LDB: Average compute 0.011359 is 3.8% of average load 0.300540 LDB: TIME 54319.9 LOAD: AVG 0.30054 MAX 0.320632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54319.9 LOAD: AVG 0.30054 MAX 0.320632 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54319.9 LOAD: AVG 0.30054 MAX 0.318142 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54319.9 LDB: =============== DONE WITH MIGRATION ================ 54319.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47229500 -246.264 141.939 65.4919 141.939 548.631 -231.343 65.4919 -231.343 304.238 GPRESSURE: 47229500 -91.2252 -17.208 121.335 -36.2623 624.385 -207.362 121.457 -146.077 201.432 PRESSAVG: 47229500 -45.3774 -16.2185 -23.7897 -16.2185 18.1802 -12.5918 -23.7897 -12.5918 4.45842 GPRESSAVG: 47229500 -45.7048 -18.1921 -24.7938 -15.4372 18.103 -11.8745 -26.9614 -10.6547 4.1772 TIMING: 47229500 CPU: 54319.3, 0.00894786/step Wall: 54319.3, 0.00894787/step, 6.88613 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47229500 1891.3660 10262.2335 6873.9595 88.4130 -68009.0237 -450.5091 0.0000 0.0000 21902.8714 -27440.6893 309.5205 -49343.5608 -27271.0802 308.7532 202.2017 244.8640 310739.2381 -7.5796 -7.8082 WRITING COORDINATES TO DCD FILE AT STEP 47230000 WRITING COORDINATES TO RESTART FILE AT STEP 47230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47230000 -188.971 -61.1714 -245.287 -61.1714 29.0073 -183.053 -245.287 -183.053 69.1084 GPRESSURE: 47230000 12.6926 -115.6 -214.607 92.6607 48.7206 -194.514 -102.708 -259.131 -97.354 PRESSAVG: 47230000 -10.3949 -31.1735 32.0475 -31.1735 20.3861 57.7459 32.0475 57.7459 18.6955 GPRESSAVG: 47230000 -10.0793 -31.3292 32.1563 -31.476 21.5799 57.5648 33.1334 56.5355 18.6048 TIMING: 47230000 CPU: 54323.8, 0.00894867/step Wall: 54323.8, 0.00894866/step, 6.8855 hours remaining, 3762.992188 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: 47230000 1865.3088 10421.6698 6868.0898 88.3829 -67975.4243 -561.9824 0.0000 0.0000 21949.4269 -27344.5286 310.1784 -49293.9554 -27173.1548 309.2735 -30.2850 -11.9803 309864.5015 9.5622 10.0351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47230000 PRESSURE: 47230500 186.091 176.648 -117.387 176.648 -8.62818 11.1276 -117.387 11.1276 656.35 GPRESSURE: 47230500 147.742 151.494 -181.955 142.345 254.172 44.7896 -3.08214 -108.122 497.812 PRESSAVG: 47230500 -67.8165 -12.9483 43.8173 -12.9483 -8.02719 -13.0715 43.8173 -13.0715 10.949 GPRESSAVG: 47230500 -67.3935 -12.4453 44.3812 -14.4441 -7.91585 -12.4074 42.2308 -11.4583 9.24753 TIMING: 47230500 CPU: 54328.3, 0.00894719/step Wall: 54328.3, 0.00894719/step, 6.88312 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47230500 1880.3549 10330.3826 6889.3134 74.4311 -68019.9928 -490.4626 0.0000 0.0000 21720.7125 -27615.2608 306.9464 -49335.9734 -27441.1684 308.7109 277.9377 299.9088 311215.2859 -21.6316 -22.0206 LDB: ============= START OF LOAD BALANCING ============== 54333.8 LDB: ============== END OF LOAD BALANCING =============== 54333.8 LDB: =============== DONE WITH MIGRATION ================ 54333.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54334.2 LDB: Largest compute 280 load 0.040477 is 13.4% of average load 0.301476 LDB: Average compute 0.011353 is 3.8% of average load 0.301476 LDB: TIME 54334.2 LOAD: AVG 0.301476 MAX 0.321979 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54334.2 LOAD: AVG 0.301476 MAX 0.321979 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54334.2 LOAD: AVG 0.301476 MAX 0.319345 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54334.2 LDB: =============== DONE WITH MIGRATION ================ 54334.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47231000 -85.9744 178.011 -206.307 178.011 47.0951 -248.749 -206.307 -248.749 -295.224 GPRESSURE: 47231000 95.0269 168.584 -281.332 301.732 -151.474 -228.995 -17.8176 -166.214 -207.937 PRESSAVG: 47231000 -15.873 -19.8832 34.2003 -19.8832 -10.8186 38.1259 34.2003 38.1259 0.0406015 GPRESSAVG: 47231000 -15.6791 -19.1478 33.9429 -18.6954 -11.2428 38.0214 34.0528 37.2101 0.711835 TIMING: 47231000 CPU: 54332.8, 0.00896416/step Wall: 54332.8, 0.00896416/step, 6.89493 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47231000 1861.4261 10364.6524 6855.0253 97.7394 -68027.6937 -569.2431 0.0000 0.0000 21769.1898 -27648.9038 307.6314 -49418.0936 -27473.0545 308.1109 -111.3678 -88.1282 310773.5773 -8.8836 -8.7367 PRESSURE: 47231500 -319.995 193.601 6.72811 193.601 -226.863 -119.021 6.72811 -119.021 -368.87 GPRESSURE: 47231500 -286.601 132.743 -21.1824 19.1377 -219.723 -241.746 -7.18976 -176.925 -353.262 PRESSAVG: 47231500 0.838541 31.2202 2.49569 31.2202 6.95006 21.7495 2.49569 21.7495 -4.15001 GPRESSAVG: 47231500 0.928843 32.2367 2.08035 29.4845 5.90964 21.1243 2.32969 22.7266 -3.27697 TIMING: 47231500 CPU: 54337.2, 0.00889774/step Wall: 54337.2, 0.00889774/step, 6.84261 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47231500 1876.3350 10295.3548 6875.5407 81.7329 -67932.9478 -535.2088 0.0000 0.0000 21946.8739 -27392.3194 310.1424 -49339.1932 -27219.3262 307.8211 -305.2426 -286.5286 310967.9041 1.2129 1.1872 PRESSURE: 47232000 -16.2104 -595.12 -237.376 -595.12 552.345 -385.789 -237.376 -385.789 -269.929 GPRESSURE: 47232000 102.814 -580.989 -137.381 -376.667 471.956 -288.722 -287.008 -416.791 -279.195 PRESSAVG: 47232000 52.3523 -29.203 -6.98015 -29.203 -53.2132 20.2453 -6.98015 20.2453 2.49737 GPRESSAVG: 47232000 52.7532 -28.2573 -5.61736 -28.446 -53.029 19.3153 -7.47996 19.8423 1.65446 TIMING: 47232000 CPU: 54341.7, 0.00889256/step Wall: 54341.7, 0.00889256/step, 6.83739 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47232000 1825.7796 10306.6791 6871.9156 97.2595 -67508.2486 -758.0849 0.0000 0.0000 21802.5349 -27362.1649 308.1026 -49164.6998 -27186.6023 308.6125 88.7354 98.5251 310810.9789 0.5455 0.4596 PRESSURE: 47232500 448.021 299.022 71.9754 299.022 427.529 -98.2135 71.9754 -98.2135 566.43 GPRESSURE: 47232500 629.724 71.8981 2.85131 121.975 417.683 90.5077 36.6861 -156.693 406.714 PRESSAVG: 47232500 33.068 -41.0928 -3.6572 -41.0928 -3.55836 -43.4926 -3.6572 -43.4926 25.7407 GPRESSAVG: 47232500 33.4476 -41.4741 -5.18832 -40.4799 -3.85919 -44.992 -5.07879 -42.0918 24.7715 TIMING: 47232500 CPU: 54346.1, 0.00890897/step Wall: 54346.1, 0.00890897/step, 6.84877 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47232500 1889.3336 10295.4617 6916.5047 90.5021 -67901.8689 -448.8088 0.0000 0.0000 21860.3714 -27298.5041 308.9199 -49158.8755 -27136.7133 309.6834 480.6599 484.7072 309837.1022 18.4168 18.1200 LDB: ============= START OF LOAD BALANCING ============== 54348.1 LDB: ============== END OF LOAD BALANCING =============== 54348.1 LDB: =============== DONE WITH MIGRATION ================ 54348.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54348.4 LDB: Largest compute 280 load 0.038209 is 12.7% of average load 0.300973 LDB: Average compute 0.011367 is 3.8% of average load 0.300973 LDB: TIME 54348.4 LOAD: AVG 0.300973 MAX 0.328738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54348.4 LOAD: AVG 0.300973 MAX 0.328738 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54348.4 LOAD: AVG 0.300973 MAX 0.318848 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54348.4 LDB: =============== DONE WITH MIGRATION ================ 54348.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47233000 -135.399 -547.885 363.527 -547.885 -116.944 -480.571 363.527 -480.571 429.883 GPRESSURE: 47233000 -26.4219 -403.529 357.514 -495.157 -117.778 -294.362 355.478 -95.3162 356.209 PRESSAVG: 47233000 -47.6655 9.19509 -8.21179 9.19509 19.0387 -57.447 -8.21179 -57.447 -11.6017 GPRESSAVG: 47233000 -47.1173 10.6983 -7.39007 10.2548 18.9103 -54.5095 -7.01342 -58.4237 -11.8753 TIMING: 47233000 CPU: 54350.6, 0.00892046/step Wall: 54350.6, 0.00892047/step, 6.85637 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47233000 1837.5969 10347.1949 6861.7451 86.8954 -67488.5052 -792.8357 0.0000 0.0000 21717.5102 -27430.3985 306.9011 -49147.9087 -27256.4203 308.9669 59.1801 70.6697 312018.6941 -13.4095 -13.3608 PRESSURE: 47233500 184.07 -344.405 429.035 -344.405 -253.84 -104.295 429.035 -104.295 -32.3695 GPRESSURE: 47233500 247.656 -417.286 328.724 -361.257 -322.46 -127.658 216.383 161.109 94.4091 PRESSAVG: 47233500 32.5143 -45.5596 59.3184 -45.5596 -61.0786 -47.0468 59.3184 -47.0468 26.8743 GPRESSAVG: 47233500 30.6897 -46.8226 58.6355 -47.2259 -60.3037 -49.4321 55.777 -47.7745 27.2493 TIMING: 47233500 CPU: 54355.1, 0.00895203/step Wall: 54355.1, 0.00895203/step, 6.87939 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47233500 1884.0203 10323.7949 6871.7921 82.7262 -67602.5044 -770.0430 0.0000 0.0000 22108.9438 -27101.2702 312.4326 -49210.2140 -26920.1482 310.3265 -34.0465 6.5350 311506.6606 -0.5634 -0.7882 PRESSURE: 47234000 79.0544 -98.5165 126.883 -98.5165 -7.84293 -183.577 126.883 -183.577 -257.626 GPRESSURE: 47234000 78.6957 -34.5387 19.9176 -133.137 29.9913 -271.432 54.0682 -33.4118 -313.085 PRESSAVG: 47234000 46.0845 -12.4005 1.34943 -12.4005 -27.4913 -28.3649 1.34943 -28.3649 -24.4246 GPRESSAVG: 47234000 45.7424 -12.1121 -1.10417 -14.6327 -28.3848 -28.3022 3.97413 -28.183 -21.7948 TIMING: 47234000 CPU: 54359.5, 0.00890195/step Wall: 54359.5, 0.00890195/step, 6.83966 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47234000 1846.5868 10430.2524 6841.9127 77.6926 -67496.6306 -591.6025 0.0000 0.0000 21912.0188 -26979.7699 309.6498 -48891.7887 -26802.6068 311.1449 -62.1382 -68.1327 311068.0605 -1.9438 -1.4791 LDB: ============= START OF LOAD BALANCING ============== 54362.3 LDB: ============== END OF LOAD BALANCING =============== 54362.3 LDB: =============== DONE WITH MIGRATION ================ 54362.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54362.7 LDB: Largest compute 280 load 0.040745 is 13.6% of average load 0.299623 LDB: Average compute 0.011297 is 3.8% of average load 0.299623 LDB: TIME 54362.7 LOAD: AVG 0.299623 MAX 0.324278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54362.7 LOAD: AVG 0.299623 MAX 0.324278 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54362.7 LOAD: AVG 0.299623 MAX 0.317095 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54362.7 LDB: =============== DONE WITH MIGRATION ================ 54362.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47234500 192.357 162.551 -190.961 162.551 292.778 -613.936 -190.961 -613.936 -803.205 GPRESSURE: 47234500 74.5075 173.594 -153.558 139.389 331.832 -615.246 -191.722 -473.273 -600.832 PRESSAVG: 47234500 26.7304 21.604 6.37008 21.604 -22.6718 -25.4382 6.37008 -25.4382 -13.4863 GPRESSAVG: 47234500 25.89 22.7862 5.27809 20.4442 -21.3167 -25.142 9.53888 -26.779 -15.0381 TIMING: 47234500 CPU: 54364, 0.00889807/step Wall: 54364, 0.00889807/step, 6.83545 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47234500 1883.4101 10497.3684 6864.9943 89.7054 -67576.0270 -674.6314 0.0000 0.0000 22146.2541 -26768.9261 312.9599 -48915.1802 -26593.0113 312.3091 -106.0234 -64.8309 311769.6868 -3.1426 -3.4883 WRITING COORDINATES TO DCD FILE AT STEP 47235000 WRITING COORDINATES TO RESTART FILE AT STEP 47235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47235000 92.9624 -115.848 -122.784 -115.848 -91.7598 206.006 -122.784 206.006 690.24 GPRESSURE: 47235000 156.42 -222.327 -210.836 35.4121 -163.973 154.345 10.1715 282.706 708.637 PRESSAVG: 47235000 21.4951 -12.539 -2.03759 -12.539 55.0838 -56.4435 -2.03759 -56.4435 20.8085 GPRESSAVG: 47235000 19.1695 -13.6799 -3.05299 -12.954 53.7958 -55.6773 -1.73341 -55.3423 21.0202 TIMING: 47235000 CPU: 54368.5, 0.00897908/step Wall: 54368.5, 0.00897908/step, 6.89643 hours remaining, 3762.992188 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: 47235000 1897.8043 10375.0836 6896.0079 83.6812 -67532.9322 -653.6747 0.0000 0.0000 22111.9961 -26822.0339 312.4758 -48934.0300 -26643.1563 312.1835 230.4810 233.6948 312029.2633 32.4625 31.3285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47235000 PRESSURE: 47235500 -527.113 -405.978 293.407 -405.978 -100.763 105.38 293.407 105.38 125.637 GPRESSURE: 47235500 -460.316 -98.4837 187.042 -183.55 -179.276 -106.127 433.596 293.876 59.5855 PRESSAVG: 47235500 -76.3037 17.6786 40.7786 17.6786 51.4796 5.22778 40.7786 5.22778 -7.0668 GPRESSAVG: 47235500 -75.1196 18.7493 40.6408 16.8303 50.2969 6.25216 40.0937 4.83336 -7.69179 TIMING: 47235500 CPU: 54372.9, 0.00897568/step Wall: 54372.9, 0.00897568/step, 6.89257 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47235500 1881.5231 10523.0263 6922.1483 91.3330 -67667.8054 -612.1839 0.0000 0.0000 21908.1465 -26953.8122 309.5951 -48861.9586 -26786.8754 312.5447 -167.4131 -193.3355 312371.8027 -10.6303 -10.8382 LDB: ============= START OF LOAD BALANCING ============== 54376.7 LDB: ============== END OF LOAD BALANCING =============== 54376.7 LDB: =============== DONE WITH MIGRATION ================ 54376.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54377 LDB: Largest compute 280 load 0.039420 is 13.1% of average load 0.300205 LDB: Average compute 0.011328 is 3.8% of average load 0.300205 LDB: TIME 54377 LOAD: AVG 0.300205 MAX 0.324873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54377 LOAD: AVG 0.300205 MAX 0.324873 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54377.1 LOAD: AVG 0.300205 MAX 0.318196 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54377.1 LDB: =============== DONE WITH MIGRATION ================ 54377.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47236000 420.434 -149.05 -106.576 -149.05 712.417 -151.644 -106.576 -151.644 390.449 GPRESSURE: 47236000 450.46 -223.857 -348.362 -175.937 687.929 -100.83 -86.8116 -83.1499 388.814 PRESSAVG: 47236000 -4.38291 13.8443 -63.2944 13.8443 12.2188 -74.0987 -63.2944 -74.0987 19.0043 GPRESSAVG: 47236000 -4.87519 12.3465 -62.9584 14.0108 13.6006 -74.2742 -62.6701 -72.864 20.5017 TIMING: 47236000 CPU: 54377.4, 0.00898068/step Wall: 54377.4, 0.00898068/step, 6.89516 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47236000 1803.8585 10319.7402 6877.2739 82.8740 -67839.8360 -429.7529 0.0000 0.0000 21947.2435 -27238.5988 310.1476 -49185.8423 -27060.0335 310.7309 507.7668 509.0675 311385.9515 8.9467 9.7424 PRESSURE: 47236500 -467.145 187.52 383.704 187.52 -169.333 -249.06 383.704 -249.06 -741.537 GPRESSURE: 47236500 -337.019 81.6814 295.686 125.91 -318.973 -269.709 264.509 -321.654 -761.274 PRESSAVG: 47236500 -30.1657 -11.7011 0.749494 -11.7011 91.3999 -47.8651 0.749494 -47.8651 -33.9995 GPRESSAVG: 47236500 -28.5567 -12.4759 1.11232 -11.8968 89.4109 -48.4565 -0.38471 -45.3203 -32.3589 TIMING: 47236500 CPU: 54381.9, 0.00896814/step Wall: 54381.9, 0.00896815/step, 6.8843 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47236500 1844.1455 10424.0531 6897.7794 75.6868 -67556.8666 -747.8507 0.0000 0.0000 21874.0708 -27188.9816 309.1135 -49063.0524 -27027.7769 309.9569 -459.3385 -472.4221 310940.8292 9.0782 9.4984 PRESSURE: 47237000 -231.758 669.453 176.438 669.453 -92.1864 575.47 176.438 575.47 -53.0828 GPRESSURE: 47237000 -177.905 416.662 -183.321 772.69 -32.8358 470.594 46.1922 597.494 -65.6441 PRESSAVG: 47237000 -38.1008 -33.1202 28.91 -33.1202 46.76 37.449 28.91 37.449 16.9299 GPRESSAVG: 47237000 -37.1315 -31.6859 31.9934 -33.9955 49.982 38.5609 29.3356 37.0464 15.2005 TIMING: 47237000 CPU: 54386.4, 0.00892597/step Wall: 54386.4, 0.00892597/step, 6.85068 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47237000 1845.4133 10485.7634 6849.5167 69.6123 -67406.6214 -769.9278 0.0000 0.0000 21871.1167 -27055.1268 309.0718 -48926.2435 -26893.2488 310.3429 -125.6756 -92.1282 310662.2188 8.5297 9.3503 LDB: ============= START OF LOAD BALANCING ============== 54391 LDB: ============== END OF LOAD BALANCING =============== 54391 LDB: =============== DONE WITH MIGRATION ================ 54391 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54391.4 LDB: Largest compute 280 load 0.041535 is 13.8% of average load 0.301748 LDB: Average compute 0.011380 is 3.8% of average load 0.301748 LDB: TIME 54391.4 LOAD: AVG 0.301748 MAX 0.323148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54391.4 LOAD: AVG 0.301748 MAX 0.323148 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54391.4 LOAD: AVG 0.301748 MAX 0.318973 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54391.4 LDB: =============== DONE WITH MIGRATION ================ 54391.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47237500 -246.068 380.381 -29.4047 380.381 -380.999 -21.1881 -29.4047 -21.1881 -437.789 GPRESSURE: 47237500 -163.432 298.267 -13.0684 439.029 -318.216 -121.819 -62.2256 -96.1452 -493.969 PRESSAVG: 47237500 -9.78284 -7.26728 -47.4813 -7.26728 50.7724 39.334 -47.4813 39.334 -13.2157 GPRESSAVG: 47237500 -10.9207 -5.60395 -47.7486 -7.53707 50.61 38.0443 -47.7968 40.3811 -13.1821 TIMING: 47237500 CPU: 54390.9, 0.00895348/step Wall: 54390.9, 0.00895348/step, 6.87056 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47237500 1866.2917 10254.0169 6875.0093 79.3491 -67439.3766 -868.4268 0.0000 0.0000 21967.6924 -27265.4440 310.4366 -49233.1364 -27088.1702 310.0661 -354.9520 -325.2054 311034.3273 9.2580 8.8357 PRESSURE: 47238000 -84.1899 274.643 198.558 274.643 664.393 320.91 198.558 320.91 -335.705 GPRESSURE: 47238000 -193.934 184.179 171.006 337.327 668.043 293.918 54.4171 295.42 -168.737 PRESSAVG: 47238000 12.3697 19.6351 16.4495 19.6351 28.8911 -58.1553 16.4495 -58.1553 17.7063 GPRESSAVG: 47238000 13.5258 19.0125 16.2665 19.3369 29.532 -56.6831 15.8923 -60.1132 16.6006 TIMING: 47238000 CPU: 54395.3, 0.00894437/step Wall: 54395.3, 0.00894437/step, 6.86232 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47238000 1938.9823 10482.2119 6859.6871 87.5053 -67601.6845 -698.8843 0.0000 0.0000 21860.4495 -27071.7327 308.9211 -48932.1822 -26902.7137 310.4271 81.4994 101.7904 311006.0836 19.6557 19.8862 PRESSURE: 47238500 -267.714 -282.651 226.228 -282.651 -167.194 487.85 226.228 487.85 -130.055 GPRESSURE: 47238500 -175.516 -80.7113 211.87 -439.686 -59.0503 645.679 328.46 244.021 -191.796 PRESSAVG: 47238500 -23.3818 -0.638986 82.1995 -0.638986 -3.87221 -0.415044 82.1995 -0.415044 -10.5649 GPRESSAVG: 47238500 -24.5549 -1.68832 82.0762 -1.01221 -2.88707 0.380873 83.1837 -0.666398 -10.5396 TIMING: 47238500 CPU: 54399.8, 0.00900689/step Wall: 54399.8, 0.00900689/step, 6.90904 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47238500 1879.4624 10375.8095 6924.6210 69.5358 -67661.8045 -614.6001 0.0000 0.0000 22072.4576 -26954.5183 311.9170 -49026.9759 -26783.2697 311.1100 -188.3208 -142.1209 311391.9357 -12.6063 -12.6605 LDB: ============= START OF LOAD BALANCING ============== 54405.4 LDB: ============== END OF LOAD BALANCING =============== 54405.4 LDB: =============== DONE WITH MIGRATION ================ 54405.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54405.7 LDB: Largest compute 84 load 0.037631 is 12.5% of average load 0.300514 LDB: Average compute 0.011327 is 3.8% of average load 0.300514 LDB: TIME 54405.7 LOAD: AVG 0.300514 MAX 0.324356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54405.8 LOAD: AVG 0.300514 MAX 0.324356 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54405.8 LOAD: AVG 0.300514 MAX 0.31849 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54405.8 LDB: =============== DONE WITH MIGRATION ================ 54405.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47239000 -15.5598 -54.1317 36.1726 -54.1317 -233.998 134.626 36.1726 134.626 403.239 GPRESSURE: 47239000 -178.146 -5.40393 139.849 7.80562 -137.002 9.06111 99.0623 357.85 455.783 PRESSAVG: 47239000 19.8077 42.6873 -30.2055 42.6873 5.05478 -45.7785 -30.2055 -45.7785 -11.4763 GPRESSAVG: 47239000 18.5542 44.4516 -29.1022 42.645 4.37765 -47.0865 -29.4981 -44.9517 -9.86004 TIMING: 47239000 CPU: 54404.3, 0.00903282/step Wall: 54404.3, 0.00903282/step, 6.92767 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47239000 1814.2928 10452.7748 6890.6746 87.2548 -67739.4471 -586.7830 0.0000 0.0000 21808.8215 -27272.4116 308.1915 -49081.2331 -27108.3553 310.4208 51.2269 46.8785 311765.7218 4.4621 4.3573 PRESSURE: 47239500 434.619 65.9747 115.137 65.9747 -375.435 210.456 115.137 210.456 -533.196 GPRESSURE: 47239500 357.002 191.393 185.532 80.2148 -208.396 125.873 276.241 233.807 -553.452 PRESSAVG: 47239500 89.3654 -50.6026 -33.1963 -50.6026 -48.5037 -0.731193 -33.1963 -0.731193 11.4276 GPRESSAVG: 47239500 88.1008 -50.4715 -31.199 -51.901 -46.6963 1.49381 -36.2737 0.626024 11.113 TIMING: 47239500 CPU: 54408.8, 0.00897243/step Wall: 54408.8, 0.00897243/step, 6.88011 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47239500 1871.3139 10483.9129 6884.9845 84.1602 -68231.0420 -367.8123 0.0000 0.0000 21927.4141 -27347.0687 309.8674 -49274.4828 -27177.7303 309.1662 -158.0040 -134.9486 311311.6231 17.4298 17.5058 WRITING COORDINATES TO DCD FILE AT STEP 47240000 WRITING COORDINATES TO RESTART FILE AT STEP 47240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47240000 -230.941 176.193 -299.155 176.193 -212.55 237.277 -299.155 237.277 7.40495 GPRESSURE: 47240000 -210.385 193.851 -282.55 76.6755 -171.418 338.61 -428.618 211.399 -93.676 PRESSAVG: 47240000 -50.3135 -55.9529 -8.45208 -55.9529 -49.7439 7.5294 -8.45208 7.5294 -9.99889 GPRESSAVG: 47240000 -49.8503 -56.1252 -9.00253 -53.6177 -50.2596 6.57916 -9.42324 6.31682 -8.9859 TIMING: 47240000 CPU: 54413.3, 0.00892755/step Wall: 54413.3, 0.00892755/step, 6.84445 hours remaining, 3762.992188 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: 47240000 1862.6455 10427.8484 6869.3916 91.5129 -67823.4989 -639.9845 0.0000 0.0000 21898.3086 -27313.7762 309.4561 -49212.0848 -27151.4528 309.5069 -145.3621 -158.4933 310787.2277 -36.6854 -36.3653 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47240000 PRESSURE: 47240500 -221.363 116.006 -137.497 116.006 -712.438 228.683 -137.497 228.683 -422.752 GPRESSURE: 47240500 -180.455 290.178 -1.5524 108.09 -581.39 30.0063 -10.5639 177.644 -570.984 PRESSAVG: 47240500 15.6512 37.0338 -12.2732 37.0338 -20.7595 16.0108 -12.2732 16.0108 13.8732 GPRESSAVG: 47240500 17.2639 36.6371 -11.0263 35.5188 -20.8489 17.887 -13.0568 17.9143 12.9131 TIMING: 47240500 CPU: 54418, 0.00935862/step Wall: 54418, 0.00935862/step, 7.17364 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47240500 1897.7221 10268.7532 6876.6856 83.3986 -67811.9950 -527.3210 0.0000 0.0000 21941.3687 -27271.3879 310.0646 -49212.7565 -27101.9411 310.4450 -452.1842 -444.2763 311060.6100 2.9216 3.1094 LDB: ============= START OF LOAD BALANCING ============== 54419.9 LDB: ============== END OF LOAD BALANCING =============== 54419.9 LDB: =============== DONE WITH MIGRATION ================ 54419.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54420.3 LDB: Largest compute 280 load 0.044749 is 14.9% of average load 0.301311 LDB: Average compute 0.011383 is 3.8% of average load 0.301311 LDB: TIME 54420.3 LOAD: AVG 0.301311 MAX 0.32391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54420.3 LOAD: AVG 0.301311 MAX 0.32391 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54420.3 LOAD: AVG 0.301311 MAX 0.317991 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54420.3 LDB: =============== DONE WITH MIGRATION ================ 54420.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47241000 -350.711 -222.112 -183.604 -222.112 -97.3525 164.223 -183.604 164.223 -407.53 GPRESSURE: 47241000 -184.126 -205.15 -125.88 25.3295 -55.4943 133.115 -201.862 232.581 -509.305 PRESSAVG: 47241000 -46.3802 27.104 1.98824 27.104 72.4962 -24.3349 1.98824 -24.3349 -14.8855 GPRESSAVG: 47241000 -45.064 24.6406 1.98426 26.9778 73.7447 -27.3328 -0.0554103 -23.1271 -12.596 TIMING: 47241000 CPU: 54422.5, 0.0090275/step Wall: 54422.5, 0.0090275/step, 6.91858 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47241000 1892.8397 10321.0103 6853.6085 81.4805 -67992.2444 -608.4602 0.0000 0.0000 22078.9910 -27372.7747 312.0094 -49451.7657 -27196.5751 309.6443 -285.1980 -249.6418 312314.8411 3.7435 5.3616 PRESSURE: 47241500 -164.628 -91.8478 -314.322 -91.8478 -596.568 -59.1364 -314.322 -59.1364 496.206 GPRESSURE: 47241500 -157.892 -69.3429 -323.352 -48.8199 -537.767 67.9818 -142.37 -62.4114 493.915 PRESSAVG: 47241500 -31.2473 36.1134 -66.296 36.1134 -23.2876 -21.6133 -66.296 -21.6133 9.07899 GPRESSAVG: 47241500 -32.1847 36.466 -65.8628 36.8137 -21.3947 -19.4731 -65.9038 -19.5162 9.81379 TIMING: 47241500 CPU: 54427, 0.00892695/step Wall: 54427, 0.00892695/step, 6.84027 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47241500 1884.4225 10356.0819 6821.1182 86.0557 -67789.4571 -616.9107 0.0000 0.0000 21947.5109 -27311.1787 310.1514 -49258.6896 -27137.0632 309.6949 -88.3303 -67.2481 312052.9047 -15.1520 -14.5886 PRESSURE: 47242000 633.984 220.262 -78.3146 220.262 -199.548 -10.0586 -78.3146 -10.0586 -182.985 GPRESSURE: 47242000 567.373 450.789 -276.335 379.7 -99.2159 -127.498 -129.878 100.69 -38.1783 PRESSAVG: 47242000 78.856 25.3642 -47.1107 25.3642 -48.0202 27.9303 -47.1107 27.9303 11.1126 GPRESSAVG: 47242000 80.743 26.7856 -47.8391 27.5838 -48.2387 27.7308 -47.0872 26.6011 11.064 TIMING: 47242000 CPU: 54431.4, 0.0088939/step Wall: 54431.4, 0.0088939/step, 6.81372 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47242000 1891.7273 10402.2529 6832.8705 84.8861 -67910.1662 -557.6445 0.0000 0.0000 21875.8641 -27380.2098 309.1389 -49256.0739 -27212.4108 309.2559 83.8168 143.3263 311439.1349 13.9828 14.5228 LDB: ============= START OF LOAD BALANCING ============== 54434.2 LDB: ============== END OF LOAD BALANCING =============== 54434.2 LDB: =============== DONE WITH MIGRATION ================ 54434.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54434.6 LDB: Largest compute 280 load 0.042159 is 14.0% of average load 0.300733 LDB: Average compute 0.011349 is 3.8% of average load 0.300733 LDB: TIME 54434.6 LOAD: AVG 0.300733 MAX 0.329675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54434.6 LOAD: AVG 0.300733 MAX 0.329675 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54434.6 LOAD: AVG 0.300733 MAX 0.317993 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54434.6 LDB: =============== DONE WITH MIGRATION ================ 54434.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47242500 743.383 295.383 -476.429 295.383 -196.951 -401.65 -476.429 -401.65 688.248 GPRESSURE: 47242500 824.919 209.677 -394.45 388.059 -76.2029 -418.21 -435.364 -271.635 462.468 PRESSAVG: 47242500 -36.2741 -19.1007 -31.9519 -19.1007 -1.52449 -6.59939 -31.9519 -6.59939 11.6302 GPRESSAVG: 47242500 -34.9706 -16.7568 -31.68 -18.879 -2.08445 -6.26823 -33.6853 -4.98488 10.6038 TIMING: 47242500 CPU: 54435.9, 0.00893591/step Wall: 54435.9, 0.00893591/step, 6.84466 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47242500 1856.8453 10303.4792 6845.9417 81.2871 -67846.0412 -492.2985 0.0000 0.0000 22051.4455 -27199.3411 311.6201 -49250.7865 -27030.9753 310.5715 411.5598 403.7280 311384.2090 -8.7228 -8.8171 PRESSURE: 47243000 539.803 -59.2453 348.385 -59.2453 222.105 -45.3411 348.385 -45.3411 177.186 GPRESSURE: 47243000 693.398 -18.9855 285.211 -5.69447 230.243 -78.0385 254.01 206.07 27.1932 PRESSAVG: 47243000 36.6377 4.05871 2.13931 4.05871 -104.936 41.2994 2.13931 41.2994 11.035 GPRESSAVG: 47243000 38.3902 2.15555 3.3328 4.73044 -103.113 41.1637 1.16272 39.3929 8.50303 TIMING: 47243000 CPU: 54440.3, 0.00895721/step Wall: 54440.3, 0.00895721/step, 6.85973 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47243000 1818.6090 10327.9847 6822.0564 74.9375 -67828.3584 -526.4659 0.0000 0.0000 21823.6422 -27487.5947 308.4009 -49311.2368 -27310.3117 309.4940 313.0312 316.9446 309837.3492 -19.0879 -18.7400 PRESSURE: 47243500 -169.487 -302.178 137.782 -302.178 318.103 117.028 137.782 117.028 612.784 GPRESSURE: 47243500 -158.795 -262.462 132.726 -160.959 309.532 90.3544 -113.501 109.376 666.268 PRESSAVG: 47243500 41.3885 -15.4316 -120.936 -15.4316 -12.8807 -36.3506 -120.936 -36.3506 -0.864145 GPRESSAVG: 47243500 41.577 -15.9847 -120.038 -16.7172 -12.923 -37.2326 -122.773 -34.4138 -0.711487 TIMING: 47243500 CPU: 54444.9, 0.00900768/step Wall: 54444.9, 0.00900768/step, 6.89713 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47243500 1853.8241 10322.4162 6874.6514 85.8231 -67456.2653 -715.7815 0.0000 0.0000 22059.8563 -26975.4757 311.7390 -49035.3320 -26803.0636 310.0101 253.7998 272.3349 311186.3134 9.2146 9.3142 LDB: ============= START OF LOAD BALANCING ============== 54448.6 LDB: ============== END OF LOAD BALANCING =============== 54448.6 LDB: =============== DONE WITH MIGRATION ================ 54448.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54448.9 LDB: Largest compute 280 load 0.042084 is 13.9% of average load 0.302549 LDB: Average compute 0.011356 is 3.8% of average load 0.302549 LDB: TIME 54448.9 LOAD: AVG 0.302549 MAX 0.329643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54448.9 LOAD: AVG 0.302549 MAX 0.329643 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54448.9 LOAD: AVG 0.302549 MAX 0.320134 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54448.9 LDB: =============== DONE WITH MIGRATION ================ 54449 Info: useSync: 1 useProxySync: 0 PRESSURE: 47244000 -44.4864 -16.0261 488.117 -16.0261 34.764 -30.7458 488.117 -30.7458 241.505 GPRESSURE: 47244000 -87.3153 -61.2668 375.489 -69.0152 -12.3942 -117.699 578.511 -66.529 344.761 PRESSAVG: 47244000 26.1113 6.48078 -33.6767 6.48078 33.2532 -38.7752 -33.6767 -38.7752 -9.01666 GPRESSAVG: 47244000 25.5557 7.39572 -33.8383 5.35082 34.0988 -37.3569 -31.7407 -39.7066 -8.9133 TIMING: 47244000 CPU: 54449.3, 0.00895955/step Wall: 54449.3, 0.00895955/step, 6.85904 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47244000 1873.5439 10410.0419 6874.6505 77.3603 -67781.5793 -694.0012 0.0000 0.0000 22067.1109 -27172.8729 311.8415 -49239.9838 -27000.1643 310.8769 77.2609 81.6839 310409.0974 16.7826 16.9137 PRESSURE: 47244500 -576.129 -214.829 -123.465 -214.829 168.235 -178.129 -123.465 -178.129 238.557 GPRESSURE: 47244500 -409.316 -112.008 -278.135 -201.413 49.1907 -142.976 38.173 36.8978 233.314 PRESSAVG: 47244500 49.0467 8.6066 -15.8634 8.6066 -8.85499 -3.35109 -15.8634 -3.35109 -5.27458 GPRESSAVG: 47244500 50.0941 10.0034 -16.4674 7.3972 -7.78127 -4.43361 -15.6267 -5.17132 -5.55323 TIMING: 47244500 CPU: 54453.8, 0.00896183/step Wall: 54453.8, 0.00896183/step, 6.85953 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47244500 1882.2289 10321.6105 6887.0450 84.5362 -67961.6520 -563.0505 0.0000 0.0000 22136.5639 -27212.7180 312.8230 -49349.2819 -27045.3526 310.3065 -56.4457 -42.2704 311002.7351 11.6391 12.2532 WRITING COORDINATES TO DCD FILE AT STEP 47245000 WRITING COORDINATES TO RESTART FILE AT STEP 47245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47245000 130.889 305.937 -200.804 305.937 -26.5355 -186.01 -200.804 -186.01 487.934 GPRESSURE: 47245000 25.6008 203.338 -93.9379 102.573 153.358 -149.358 -55.506 -219.867 447.173 PRESSAVG: 47245000 35.5621 -5.41201 20.143 -5.41201 -21.1604 -60.3671 20.143 -60.3671 30.7996 GPRESSAVG: 47245000 36.2997 -3.58592 20.6995 -6.39271 -22.5714 -61.2144 19.2353 -58.712 30.7257 TIMING: 47245000 CPU: 54458.3, 0.0089436/step Wall: 54458.3, 0.0089436/step, 6.84434 hours remaining, 3762.992188 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: 47245000 1841.1928 10446.6958 6865.9742 78.1402 -67558.4880 -646.6969 0.0000 0.0000 21998.3577 -26974.8242 310.8699 -48973.1819 -26803.6402 310.1460 197.4292 208.7105 311232.5992 15.0671 14.8180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47245000 LDB: ============= START OF LOAD BALANCING ============== 54462.9 LDB: ============== END OF LOAD BALANCING =============== 54462.9 LDB: =============== DONE WITH MIGRATION ================ 54462.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54463.3 LDB: Largest compute 280 load 0.040984 is 13.7% of average load 0.299816 LDB: Average compute 0.011333 is 3.8% of average load 0.299816 LDB: TIME 54463.3 LOAD: AVG 0.299816 MAX 0.331076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54463.3 LOAD: AVG 0.299816 MAX 0.331076 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54463.3 LOAD: AVG 0.299816 MAX 0.317574 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54463.3 LDB: =============== DONE WITH MIGRATION ================ 54463.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47245500 32.591 375.536 227.23 375.536 -108.272 13.844 227.23 13.844 -372.983 GPRESSURE: 47245500 -51.9192 203.306 222.425 246.849 -8.87466 -97.4455 53.3349 5.50153 -291.35 PRESSAVG: 47245500 63.5554 -40.9269 31.8185 -40.9269 -78.6079 -20.3297 31.8185 -20.3297 -10.6357 GPRESSAVG: 47245500 65.8586 -41.2147 33.24 -41.0264 -78.5621 -18.6641 31.0344 -20.8046 -10.4064 TIMING: 47245500 CPU: 54462.8, 0.00896302/step Wall: 54462.8, 0.00896302/step, 6.85796 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47245500 1863.1715 10383.1066 6887.4085 87.8472 -67355.6599 -761.3976 0.0000 0.0000 21928.1325 -26967.3911 309.8775 -48895.5236 -26796.1860 311.1031 -149.5544 -117.3813 311071.7409 -8.5627 -7.7033 PRESSURE: 47246000 275.993 118.277 -294.546 118.277 21.2475 146.276 -294.546 146.276 2.80513 GPRESSURE: 47246000 144.717 193.048 -169.996 6.01002 204.883 352.292 -368.131 129.874 -22.0152 PRESSAVG: 47246000 47.3262 45.2951 28.9202 45.2951 -46.2375 37.3171 28.9202 37.3171 -11.015 GPRESSAVG: 47246000 46.5845 44.0575 27.7366 43.3319 -44.5119 37.7257 28.3915 38.8652 -13.3194 TIMING: 47246000 CPU: 54467.2, 0.00892198/step Wall: 54467.2, 0.00892199/step, 6.82532 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47246000 1809.6268 10440.2089 6861.1981 82.9253 -67783.0320 -575.7899 0.0000 0.0000 21756.4188 -27408.4441 307.4509 -49164.8629 -27236.4915 309.5487 100.0154 109.1949 310801.6474 -3.3088 -3.7489 PRESSURE: 47246500 -620.429 -52.4114 -276.183 -52.4114 -61.8277 -221.842 -276.183 -221.842 -438.19 GPRESSURE: 47246500 -572.619 177.358 -72.3823 -177.47 -119.682 -143.856 -351.545 -140.931 -418.692 PRESSAVG: 47246500 11.7429 -18.5754 40.4453 -18.5754 30.3687 5.66399 40.4453 5.66399 -2.54383 GPRESSAVG: 47246500 10.0801 -15.3685 40.4608 -17.625 32.1562 4.51499 41.6546 6.69212 -3.42882 TIMING: 47246500 CPU: 54471.7, 0.00892625/step Wall: 54471.7, 0.00892624/step, 6.82734 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47246500 1813.0793 10345.0872 6924.3789 76.9931 -67603.3095 -515.7010 0.0000 0.0000 21963.4962 -26995.9758 310.3773 -48959.4720 -26822.4007 310.6055 -373.4821 -370.3310 311149.1941 13.1893 12.9358 LDB: ============= START OF LOAD BALANCING ============== 54477.2 LDB: ============== END OF LOAD BALANCING =============== 54477.2 LDB: =============== DONE WITH MIGRATION ================ 54477.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54477.6 LDB: Largest compute 280 load 0.042300 is 14.0% of average load 0.302207 LDB: Average compute 0.011358 is 3.8% of average load 0.302207 LDB: TIME 54477.6 LOAD: AVG 0.302207 MAX 0.319527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54477.6 LOAD: AVG 0.302207 MAX 0.319527 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54477.6 LOAD: AVG 0.302207 MAX 0.319527 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54477.6 LDB: =============== DONE WITH MIGRATION ================ 54477.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47247000 134.544 -508.395 -7.01874 -508.395 -659.262 125.569 -7.01874 125.569 -517.923 GPRESSURE: 47247000 35.9654 -315.506 173.037 -477.107 -660.521 252.765 -64.7444 94.262 -374.841 PRESSAVG: 47247000 93.7806 24.9409 -43.0712 24.9409 -70.5371 -21.9403 -43.0712 -21.9403 18.1133 GPRESSAVG: 47247000 93.7728 24.5546 -44.2049 25.0599 -70.7871 -19.7344 -40.7063 -23.327 18.8405 TIMING: 47247000 CPU: 54476.2, 0.00895141/step Wall: 54476.2, 0.00895141/step, 6.84534 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47247000 1861.3527 10312.6876 6885.8145 82.1388 -67866.5874 -517.3514 0.0000 0.0000 21901.6768 -27340.2684 309.5037 -49241.9452 -27162.9561 310.5212 -347.5470 -333.1320 310965.1118 13.7856 13.9421 PRESSURE: 47247500 457.823 76.556 -65.0885 76.556 -183.069 8.73166 -65.0885 8.73166 -13.499 GPRESSURE: 47247500 451.27 75.1456 -70.0953 21.874 -199.673 -49.9355 -131.092 -58.7901 19.8636 PRESSAVG: 47247500 84.4852 10.7465 57.0138 10.7465 -109.613 -11.0264 57.0138 -11.0264 19.6369 GPRESSAVG: 47247500 87.6564 10.0684 55.3363 11.4412 -108.853 -12.1939 55.3659 -10.9203 18.125 TIMING: 47247500 CPU: 54480.6, 0.00889683/step Wall: 54480.6, 0.00889683/step, 6.80237 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47247500 1876.6722 10337.7533 6909.9596 78.3316 -67631.8391 -624.3606 0.0000 0.0000 21830.2038 -27223.2793 308.4936 -49053.4830 -27059.8765 310.2728 87.0850 90.4867 311013.1000 -1.8303 -1.0239 PRESSURE: 47248000 504.782 24.4566 -72.1522 24.4566 262.19 107.285 -72.1522 107.285 -407.667 GPRESSURE: 47248000 536.688 -256.203 -32.9247 161.681 170.658 -14.2642 -125.858 76.4685 -248.444 PRESSAVG: 47248000 85.5923 85.4877 29.8802 85.4877 -53.7457 12.6081 29.8802 12.6081 5.44142 GPRESSAVG: 47248000 85.3964 85.36 32.0596 86.5549 -53.0603 13.1866 28.1088 12.1774 7.61134 TIMING: 47248000 CPU: 54485.1, 0.00897755/step Wall: 54485.1, 0.00897755/step, 6.86284 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47248000 1829.5413 10209.6035 6887.4357 78.3800 -67661.2625 -656.1036 0.0000 0.0000 21925.5732 -27386.8324 309.8413 -49312.4055 -27209.1114 309.2973 119.7685 152.9674 310975.1790 12.4293 13.3158 PRESSURE: 47248500 380.897 25.053 -140.105 25.053 258.371 305.744 -140.105 305.744 -417.013 GPRESSURE: 47248500 311.656 64.7316 -42.6322 171.118 348.139 211.136 -53.6701 397.148 -396.978 PRESSAVG: 47248500 46.7348 61.8818 -5.83436 61.8818 -31.5859 4.09179 -5.83436 4.09179 12.8023 GPRESSAVG: 47248500 46.0874 61.0409 -5.78684 64.8721 -31.36 4.67332 -6.9247 3.37558 13.3976 TIMING: 47248500 CPU: 54489.6, 0.00892121/step Wall: 54489.6, 0.00892121/step, 6.81853 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47248500 1810.1025 10247.8047 6878.3840 88.2408 -68018.2445 -480.8967 0.0000 0.0000 21927.4508 -27547.1583 309.8679 -49474.6091 -27369.6117 309.3988 74.0850 87.6060 311678.3485 9.3171 9.3750 LDB: ============= START OF LOAD BALANCING ============== 54491.5 LDB: ============== END OF LOAD BALANCING =============== 54491.5 LDB: =============== DONE WITH MIGRATION ================ 54491.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54491.9 LDB: Largest compute 280 load 0.043699 is 14.5% of average load 0.301332 LDB: Average compute 0.011348 is 3.8% of average load 0.301332 LDB: TIME 54491.9 LOAD: AVG 0.301332 MAX 0.326493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54491.9 LOAD: AVG 0.301332 MAX 0.326493 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54491.9 LOAD: AVG 0.301332 MAX 0.319132 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54491.9 LDB: =============== DONE WITH MIGRATION ================ 54491.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47249000 -471.21 234.574 -273.939 234.574 -255.652 272.918 -273.939 272.918 334.85 GPRESSURE: 47249000 -538.267 -69.6988 -283.369 17.3924 -160.495 124.411 -252.828 229.5 337.65 PRESSAVG: 47249000 51.0871 17.5999 -40.0957 17.5999 -47.4225 15.1058 -40.0957 15.1058 -6.61011 GPRESSAVG: 47249000 51.9904 17.2632 -41.6789 17.1611 -48.341 13.3959 -38.5374 13.9829 -7.23015 TIMING: 47249000 CPU: 54494, 0.00896463/step Wall: 54494, 0.00896463/step, 6.85047 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47249000 1915.3569 10284.9856 6851.8144 89.5099 -67929.2075 -561.6598 0.0000 0.0000 21857.3408 -27491.8597 308.8771 -49349.2005 -27329.5644 307.7324 -130.6708 -120.3703 310980.0266 -0.9818 -1.1936 PRESSURE: 47249500 867.18 260.237 394.531 260.237 537.317 -165.329 394.531 -165.329 253.927 GPRESSURE: 47249500 589.377 363.907 249.922 116.514 609.444 -266.248 490.577 -228.771 480.172 PRESSAVG: 47249500 55.5822 44.8859 -76.8694 44.8859 -64.4564 -30.752 -76.8694 -30.752 2.39972 GPRESSAVG: 47249500 54.7838 42.9209 -75.9629 41.5928 -66.9981 -34.5486 -77.8228 -28.7443 2.74127 TIMING: 47249500 CPU: 54498.5, 0.00888169/step Wall: 54498.5, 0.00888169/step, 6.78586 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47249500 1904.8967 10289.3716 6808.8698 77.9799 -68232.7847 -401.0541 0.0000 0.0000 21978.6062 -27574.1146 310.5908 -49552.7208 -27391.9135 307.9328 552.8081 559.6644 310163.6363 -2.1582 -3.1577 WRITING COORDINATES TO DCD FILE AT STEP 47250000 WRITING COORDINATES TO RESTART FILE AT STEP 47250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47250000 361.002 148.287 96.0058 148.287 491.686 24.3191 96.0058 24.3191 32.2864 GPRESSURE: 47250000 438.783 58.0931 43.0216 -57.7876 468.214 126.003 -73.2771 -172.61 58.2371 PRESSAVG: 47250000 40.7665 25.3695 -55.9444 25.3695 -70.1849 -15.1003 -55.9444 -15.1003 2.70153 GPRESSAVG: 47250000 40.7207 24.2169 -54.6636 24.388 -70.4423 -13.7247 -54.7453 -17.8965 2.52718 TIMING: 47250000 CPU: 54502.9, 0.00891144/step Wall: 54502.9, 0.00891144/step, 6.80735 hours remaining, 3762.992188 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: 47250000 1911.4746 10438.7268 6809.3472 74.0379 -67914.5312 -375.8905 0.0000 0.0000 21930.5313 -27126.3039 309.9114 -49056.8352 -26951.2356 308.4934 294.9914 321.7449 312196.2647 -8.9056 -9.0648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47250000 LDB: ============= START OF LOAD BALANCING ============== 54505.8 LDB: ============== END OF LOAD BALANCING =============== 54505.8 LDB: =============== DONE WITH MIGRATION ================ 54505.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54506.2 LDB: Largest compute 84 load 0.041637 is 13.9% of average load 0.299526 LDB: Average compute 0.011287 is 3.8% of average load 0.299526 LDB: TIME 54506.2 LOAD: AVG 0.299526 MAX 0.327338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54506.2 LOAD: AVG 0.299526 MAX 0.327338 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54506.2 LOAD: AVG 0.299526 MAX 0.315998 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54506.2 LDB: =============== DONE WITH MIGRATION ================ 54506.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47250500 -385.603 326.863 -255.819 326.863 -586.239 502.506 -255.819 502.506 -493.204 GPRESSURE: 47250500 -316.952 342.204 -298.676 421.242 -593.093 503.74 -99.7145 472.848 -439.504 PRESSAVG: 47250500 28.6207 12.8463 -41.5808 12.8463 -90.8812 -7.65848 -41.5808 -7.65848 -6.14737 GPRESSAVG: 47250500 30.0864 13.3456 -41.1462 15.4052 -93.4116 -5.7701 -40.8366 -6.57328 -4.8114 TIMING: 47250500 CPU: 54507.4, 0.00897485/step Wall: 54507.4, 0.00897485/step, 6.85454 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47250500 1924.6484 10269.9665 6816.6478 74.9751 -67637.1922 -656.3542 0.0000 0.0000 21696.9500 -27510.3587 306.6106 -49207.3087 -27356.6261 308.1973 -488.3488 -449.8499 311655.3492 -22.8026 -22.7122 PRESSURE: 47251000 781.527 -128.168 -6.30994 -128.168 707.89 537.9 -6.30994 537.9 393.712 GPRESSURE: 47251000 893.461 -205.84 -254.209 -170.529 596.511 442.497 -272.471 376.083 385.107 PRESSAVG: 47251000 38.4368 -27.5216 -0.04564 -27.5216 -60.7548 7.37091 -0.0456399 7.37091 -5.81848 GPRESSAVG: 47251000 36.0549 -27.5336 -3.16352 -28.3503 -58.2998 7.79139 -2.5067 7.49391 -6.31842 TIMING: 47251000 CPU: 54511.9, 0.00891056/step Wall: 54511.9, 0.00891056/step, 6.80421 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47251000 1880.3893 10315.4656 6861.4501 83.7300 -67981.1376 -460.3049 0.0000 0.0000 21901.4515 -27398.9560 309.5005 -49300.4076 -27234.9904 308.8064 627.7097 625.0263 309487.3903 -9.3788 -9.5211 PRESSURE: 47251500 95.4366 -106.585 -198.552 -106.585 -211.483 -105.856 -198.552 -105.856 437.935 GPRESSURE: 47251500 62.9467 43.2657 -204.188 -212.198 -98.7501 -222.797 26.74 -100.199 398.817 PRESSAVG: 47251500 55.9432 -41.8588 18.2756 -41.8588 -0.320202 31.1802 18.2756 31.1802 10.1389 GPRESSAVG: 47251500 56.0732 -42.4897 16.8641 -38.2376 0.110368 30.5549 20.0776 31.8801 10.2056 TIMING: 47251500 CPU: 54516.3, 0.00891566/step Wall: 54516.3, 0.00891566/step, 6.80686 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47251500 1834.4873 10305.1637 6832.6774 92.1891 -67935.5892 -552.6710 0.0000 0.0000 22047.8714 -27375.8713 311.5696 -49423.7427 -27205.8695 309.7611 107.2962 121.0046 310601.7070 21.9206 22.1297 LDB: ============= START OF LOAD BALANCING ============== 54520.1 LDB: ============== END OF LOAD BALANCING =============== 54520.1 LDB: =============== DONE WITH MIGRATION ================ 54520.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54520.4 LDB: Largest compute 280 load 0.045863 is 15.3% of average load 0.299670 LDB: Average compute 0.011338 is 3.8% of average load 0.299670 LDB: TIME 54520.4 LOAD: AVG 0.29967 MAX 0.331172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54520.4 LOAD: AVG 0.29967 MAX 0.331172 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54520.5 LOAD: AVG 0.29967 MAX 0.317419 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54520.5 LDB: =============== DONE WITH MIGRATION ================ 54520.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47252000 -13.82 338.097 -96.2652 338.097 -358.443 360.134 -96.2652 360.134 -31.7277 GPRESSURE: 47252000 -5.47233 403.471 2.7124 134.623 -326.453 288.96 -118.113 207.448 63.0312 PRESSAVG: 47252000 14.3205 -5.02784 -10.8449 -5.02784 -59.3736 -17.0109 -10.8449 -17.0109 -19.2881 GPRESSAVG: 47252000 16.5579 -4.482 -10.5458 -5.01766 -62.4802 -16.1507 -11.2434 -16.7179 -18.8877 TIMING: 47252000 CPU: 54520.8, 0.00901341/step Wall: 54520.8, 0.00901342/step, 6.88024 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47252000 1887.7873 10383.3170 6837.1314 80.5143 -67732.3041 -639.2285 0.0000 0.0000 22011.8749 -27170.9076 311.0609 -49182.7825 -27001.8442 309.9813 -134.6637 -89.6315 310905.1609 -21.4470 -21.6033 PRESSURE: 47252500 -33.4339 -169.272 -239.797 -169.272 260.169 209.508 -239.797 209.508 -225.823 GPRESSURE: 47252500 -2.59449 16.8136 -138.879 -208.652 339.201 82.6828 -259.621 199.346 -252.044 PRESSAVG: 47252500 33.1912 59.5096 -42.4978 59.5096 28.6733 2.90789 -42.4978 2.90789 56.5392 GPRESSAVG: 47252500 34.7078 58.8262 -40.6869 59.9112 28.3046 1.74137 -43.1851 2.32175 56.3498 TIMING: 47252500 CPU: 54525.3, 0.00893379/step Wall: 54525.3, 0.00893379/step, 6.81822 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47252500 1930.1420 10403.7122 6843.4470 77.8956 -67863.0699 -541.5637 0.0000 0.0000 21912.1786 -27237.2581 309.6521 -49149.4368 -27067.2457 310.6574 0.3040 28.1874 310442.6633 39.4679 39.7874 PRESSURE: 47253000 52.6353 -249.744 227.405 -249.744 -520.017 -103.918 227.405 -103.918 -521.217 GPRESSURE: 47253000 66.4616 -204.038 87.5011 -463.859 -415.618 -125.392 139.699 -191.186 -603.206 PRESSAVG: 47253000 7.57831 14.2026 -61.8945 14.2026 -9.21463 26.8587 -61.8945 26.8587 -29.0588 GPRESSAVG: 47253000 4.88802 12.3581 -60.6426 16.338 -10.1942 27.9504 -59.4049 26.4133 -30.0923 TIMING: 47253000 CPU: 54529.8, 0.00893402/step Wall: 54529.8, 0.00893402/step, 6.81715 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47253000 1895.0691 10425.5715 6831.8647 79.2665 -67841.8046 -635.9297 0.0000 0.0000 21898.6107 -27347.3518 309.4603 -49245.9625 -27179.7507 310.0165 -329.5330 -317.4540 311899.2585 -10.2317 -11.7995 LDB: ============= START OF LOAD BALANCING ============== 54534.4 LDB: ============== END OF LOAD BALANCING =============== 54534.4 LDB: =============== DONE WITH MIGRATION ================ 54534.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54534.7 LDB: Largest compute 280 load 0.040738 is 13.5% of average load 0.301200 LDB: Average compute 0.011336 is 3.8% of average load 0.301200 LDB: TIME 54534.7 LOAD: AVG 0.3012 MAX 0.32048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54534.7 LOAD: AVG 0.3012 MAX 0.32048 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54534.7 LOAD: AVG 0.3012 MAX 0.318347 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54534.7 LDB: =============== DONE WITH MIGRATION ================ 54534.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47253500 158.092 -71.9274 112.962 -71.9274 245.638 -90.8202 112.962 -90.8202 -711.997 GPRESSURE: 47253500 115.213 -37.5983 146.645 -74.7468 126.331 -175.091 207.415 -154.069 -542.706 PRESSAVG: 47253500 -56.9569 22.1276 -78.8355 22.1276 -21.0313 -6.66401 -78.8355 -6.66401 -8.26017 GPRESSAVG: 47253500 -56.5089 23.9491 -78.6592 19.4829 -22.3188 -6.92225 -79.4126 -6.50511 -7.19985 TIMING: 47253500 CPU: 54534.2, 0.00889179/step Wall: 54534.2, 0.00889179/step, 6.78369 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47253500 1873.1960 10413.5079 6881.2703 86.5493 -67819.8366 -632.2215 0.0000 0.0000 21916.3815 -27281.1531 309.7115 -49197.5345 -27110.4109 309.5432 -102.7558 -100.3874 310801.4439 -28.7495 -28.6759 PRESSURE: 47254000 942.893 58.9218 -117.612 58.9218 -109.291 -401.712 -117.612 -401.712 -672.187 GPRESSURE: 47254000 753.742 -103.477 3.64647 118.036 -111.465 -214.688 -291.462 -289.077 -506.863 PRESSAVG: 47254000 -23.3712 1.071 -66.1132 1.071 25.7441 61.8916 -66.1132 61.8916 -10.1786 GPRESSAVG: 47254000 -22.0328 1.84657 -62.9546 2.97634 23.7906 61.9034 -66.7117 59.759 -10.5172 TIMING: 47254000 CPU: 54538.7, 0.00899321/step Wall: 54538.7, 0.00899322/step, 6.85983 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47254000 1863.6875 10284.0468 6876.5261 76.0772 -67565.4142 -681.8761 0.0000 0.0000 21787.8140 -27359.1387 307.8946 -49146.9527 -27189.7830 309.1570 53.8051 45.1379 311486.6923 -2.6019 -2.9198 PRESSURE: 47254500 418.072 194.806 391.855 194.806 617.189 -77.6338 391.855 -77.6338 191.143 GPRESSURE: 47254500 474.692 136.172 277.732 36.5121 711.344 -92.2985 287.916 -143.85 65.0634 PRESSAVG: 47254500 11.8859 31.6597 19.863 31.6597 -6.60964 -31.4695 19.863 -31.4695 -19.8801 GPRESSAVG: 47254500 12.5708 31.6076 19.4659 32.0394 -6.35576 -32.6556 19.751 -30.8527 -20.9109 TIMING: 47254500 CPU: 54543.2, 0.0089471/step Wall: 54543.2, 0.0089471/step, 6.8234 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47254500 1836.6639 10396.3314 6848.2888 89.5051 -68015.5067 -407.1823 0.0000 0.0000 21919.2712 -27332.6285 309.7523 -49251.8997 -27161.5195 309.7277 408.8012 417.0329 310265.3993 -4.8680 -4.8986 LDB: ============= START OF LOAD BALANCING ============== 54548.7 LDB: ============== END OF LOAD BALANCING =============== 54548.7 LDB: =============== DONE WITH MIGRATION ================ 54548.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54549.1 LDB: Largest compute 280 load 0.044985 is 15.0% of average load 0.300886 LDB: Average compute 0.011336 is 3.8% of average load 0.300886 LDB: TIME 54549.1 LOAD: AVG 0.300886 MAX 0.320062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54549.1 LOAD: AVG 0.300886 MAX 0.320062 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54549.1 LOAD: AVG 0.300886 MAX 0.31873 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54549.1 LDB: =============== DONE WITH MIGRATION ================ 54549.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47255000 WRITING COORDINATES TO RESTART FILE AT STEP 47255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47255000 361.325 322.542 311.619 322.542 263.232 -59.1635 311.619 -59.1635 147.582 GPRESSURE: 47255000 511.566 97.1722 220.33 160.011 225.568 50.3231 463.026 12.5392 107.875 PRESSAVG: 47255000 36.7965 -19.67 -21.5995 -19.67 -31.7997 -14.9418 -21.5995 -14.9418 -3.33127 GPRESSAVG: 47255000 36.244 -19.1063 -19.8449 -18.1091 -34.0381 -13.7006 -20.1072 -16.2064 -3.37945 TIMING: 47255000 CPU: 54547.7, 0.00901424/step Wall: 54547.7, 0.00901424/step, 6.87336 hours remaining, 3762.992188 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: 47255000 1901.4415 10266.7562 6909.2253 72.4282 -67654.0119 -623.2337 0.0000 0.0000 21936.3506 -27191.0439 309.9936 -49127.3945 -27023.6922 310.6555 257.3796 281.6698 311521.2727 0.5551 -0.3912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47255000 PRESSURE: 47255500 478.727 426.763 -265.318 426.763 330.432 107.743 -265.318 107.743 -120.398 GPRESSURE: 47255500 479.323 207.698 -324.371 530.662 342.946 134.554 -217.123 -44.1961 -84.2759 PRESSAVG: 47255500 7.28114 -12.273 35.3088 -12.273 -29.7356 11.4308 35.3088 11.4308 -30.9719 GPRESSAVG: 47255500 7.32738 -13.033 33.3916 -13.128 -27.8974 11.5907 35.0643 12.0388 -31.0788 TIMING: 47255500 CPU: 54552.1, 0.00887935/step Wall: 54552.1, 0.00887935/step, 6.76927 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47255500 1828.8200 10363.2941 6919.3032 75.6026 -67750.5979 -567.5976 0.0000 0.0000 21943.8251 -27187.3506 310.0993 -49131.1757 -27016.6207 309.7573 229.5871 245.9978 310853.3819 -17.8088 -17.2163 PRESSURE: 47256000 179.792 140.385 307.689 140.385 -463.435 235.795 307.689 235.795 -518.857 GPRESSURE: 47256000 -73.5472 86.1038 162.246 57.0246 -354.534 219.678 340.387 447.282 -336.612 PRESSAVG: 47256000 47.1231 26.7348 -21.2366 26.7348 -70.4108 -5.28715 -21.2366 -5.28715 -23.2148 GPRESSAVG: 47256000 45.0286 28.2442 -20.5202 26.5151 -69.1487 -5.6898 -23.3261 -7.071 -22.4538 TIMING: 47256000 CPU: 54556.6, 0.0089455/step Wall: 54556.6, 0.0089455/step, 6.81846 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47256000 1853.2947 10326.8973 6894.3948 92.7451 -67751.9227 -588.7635 0.0000 0.0000 21830.9111 -27342.4432 308.5036 -49173.3543 -27176.3359 308.6477 -267.5001 -254.8979 311399.1567 -15.5008 -15.5246 PRESSURE: 47256500 -833.673 38.8196 -678.579 38.8196 -688.538 55.5487 -678.579 55.5487 -152.761 GPRESSURE: 47256500 -900.788 118.849 -509.962 -13.0149 -593.705 189.647 -696.188 258.557 -96.0688 PRESSAVG: 47256500 -12.1604 10.2064 1.28705 10.2064 -35.3989 -15.4757 1.28705 -15.4757 -7.0156 GPRESSAVG: 47256500 -10.4325 9.32954 0.766961 12.0501 -36.3639 -15.6094 2.49263 -17.3302 -7.31367 TIMING: 47256500 CPU: 54561.1, 0.00891313/step Wall: 54561.1, 0.00891313/step, 6.79254 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47256500 1884.1816 10270.1802 6832.8884 90.5067 -67445.3229 -660.2782 0.0000 0.0000 21813.8402 -27214.0039 308.2624 -49027.8441 -27039.9831 309.5662 -558.3240 -530.1873 312523.0824 -18.1916 -18.0367 LDB: ============= START OF LOAD BALANCING ============== 54563 LDB: ============== END OF LOAD BALANCING =============== 54563 LDB: =============== DONE WITH MIGRATION ================ 54563 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54563.4 LDB: Largest compute 280 load 0.045026 is 15.0% of average load 0.300251 LDB: Average compute 0.011343 is 3.8% of average load 0.300251 LDB: TIME 54563.4 LOAD: AVG 0.300251 MAX 0.324332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54563.4 LOAD: AVG 0.300251 MAX 0.324332 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54563.4 LOAD: AVG 0.300251 MAX 0.317622 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54563.4 LDB: =============== DONE WITH MIGRATION ================ 54563.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47257000 -233.933 4.8888 258.591 4.8888 -75.6503 -176.707 258.591 -176.707 -106.916 GPRESSURE: 47257000 -186.168 -207.731 335.675 -193.146 -17.7191 -261.436 3.89979 -3.50169 -189.923 PRESSAVG: 47257000 1.40412 29.9289 -1.8927 29.9289 -25.8762 -29.8006 -1.8927 -29.8006 14.9894 GPRESSAVG: 47257000 0.977362 30.4519 0.751817 27.7382 -26.2829 -31.0812 -1.5134 -30.7136 15.3568 TIMING: 47257000 CPU: 54565.6, 0.00896968/step Wall: 54565.6, 0.00896968/step, 6.8344 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47257000 1872.7813 10412.6736 6868.6913 86.0806 -67817.7043 -628.1531 0.0000 0.0000 21970.0050 -27235.6257 310.4692 -49205.6307 -27054.7949 310.1028 -138.8332 -131.2702 311984.3096 -3.1609 -3.3162 PRESSURE: 47257500 131.908 -49.0667 -496.881 -49.0667 -728.235 234.884 -496.881 234.884 304.96 GPRESSURE: 47257500 170.831 100.512 -443.797 -230.396 -645.838 -10.3268 -514.123 242.724 149.229 PRESSAVG: 47257500 56.3211 36.8305 35.7611 36.8305 -9.8254 -45.0948 35.7611 -45.0948 21.8307 GPRESSAVG: 47257500 56.8423 35.1994 36.1032 36.7667 -7.74853 -46.7983 36.2031 -44.5738 21.7905 TIMING: 47257500 CPU: 54570, 0.00897075/step Wall: 54570, 0.00897075/step, 6.83397 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47257500 1888.1582 10413.6209 6783.6575 75.8788 -67571.4541 -614.9155 0.0000 0.0000 21823.3640 -27201.6902 308.3970 -49025.0543 -27026.0311 310.6743 -97.1224 -108.5926 311163.2473 22.7755 23.6281 PRESSURE: 47258000 591.354 70.2886 -69.6574 70.2886 -85.5287 -140.898 -69.6574 -140.898 148.696 GPRESSURE: 47258000 466.879 251.131 152.414 111.021 79.0218 -106.005 -36.3219 -210.356 200.817 PRESSAVG: 47258000 92.0374 31.199 -15.551 31.199 -58.4382 -19.5936 -15.551 -19.5936 22.6754 GPRESSAVG: 47258000 90.1231 33.2615 -15.8071 31.1368 -56.7422 -18.1368 -13.6143 -19.9556 22.7754 TIMING: 47258000 CPU: 54574.5, 0.00900132/step Wall: 54574.5, 0.00900132/step, 6.85601 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47258000 1852.2383 10346.9096 6811.7289 77.6461 -68016.2783 -379.2668 0.0000 0.0000 21882.8084 -27424.2138 309.2370 -49307.0222 -27253.3659 309.6117 218.1740 248.9058 311610.2285 18.7582 18.7188 LDB: ============= START OF LOAD BALANCING ============== 54577.4 LDB: ============== END OF LOAD BALANCING =============== 54577.4 LDB: =============== DONE WITH MIGRATION ================ 54577.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54577.7 LDB: Largest compute 82 load 0.041095 is 13.7% of average load 0.300459 LDB: Average compute 0.011311 is 3.8% of average load 0.300459 LDB: TIME 54577.7 LOAD: AVG 0.300459 MAX 0.324217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54577.7 LOAD: AVG 0.300459 MAX 0.324217 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54577.7 LOAD: AVG 0.300459 MAX 0.318285 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54577.8 LDB: =============== DONE WITH MIGRATION ================ 54577.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47258500 -115.587 41.2735 -409.782 41.2735 820.918 195.809 -409.782 195.809 469.758 GPRESSURE: 47258500 -24.4791 66.6144 -520.976 29.9767 850.643 25.7616 -115.219 233.549 432.289 PRESSAVG: 47258500 73.3258 1.32426 9.07846 1.32426 -57.4412 -47.9396 9.07846 -47.9396 -7.64163 GPRESSAVG: 47258500 76.0773 1.93031 9.259 2.48305 -55.7703 -47.6067 8.50095 -48.2818 -7.47848 TIMING: 47258500 CPU: 54579, 0.00894539/step Wall: 54579, 0.00894539/step, 6.81216 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47258500 1847.6433 10480.7823 6882.2580 71.4043 -67814.3233 -508.8925 0.0000 0.0000 21902.6611 -27138.4668 309.5176 -49041.1279 -26967.6194 309.5505 391.6963 419.4845 310859.1574 2.7477 4.2762 PRESSURE: 47259000 -606.63 281.863 -178.243 281.863 -610.04 -42.651 -178.243 -42.651 -573.043 GPRESSURE: 47259000 -592.823 213.736 -230.712 116.087 -540.472 -7.67196 -116.888 -147.099 -612.253 PRESSAVG: 47259000 24.8811 -76.6326 -13.7561 -76.6326 47.6082 -27.197 -13.7561 -27.197 -4.19435 GPRESSAVG: 47259000 24.461 -76.8987 -14.518 -77.9706 47.9121 -26.75 -13.7231 -28.3962 -7.22456 TIMING: 47259000 CPU: 54583.4, 0.00884035/step Wall: 54583.4, 0.00884035/step, 6.73094 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47259000 1921.5244 10373.0469 6850.9156 71.9238 -67662.1192 -608.3932 0.0000 0.0000 21843.0323 -27210.0694 308.6749 -49053.1016 -27034.6640 311.2175 -596.5709 -581.8496 312732.2093 22.7650 21.7162 PRESSURE: 47259500 -566.993 143.511 -119.236 143.511 -147.263 -101.825 -119.236 -101.825 97.3397 GPRESSURE: 47259500 -593.768 -53.0083 -276.799 114.293 -23.1284 168.974 -238.017 53.5123 32.3802 PRESSAVG: 47259500 -3.26243 53.7808 41.3948 53.7808 -53.1461 -27.3875 41.3948 -27.3875 -16.8921 GPRESSAVG: 47259500 -3.04035 52.2568 41.3437 54.3551 -52.3707 -25.5801 41.7168 -27.1553 -16.3223 TIMING: 47259500 CPU: 54587.9, 0.00894268/step Wall: 54587.9, 0.00894268/step, 6.80761 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47259500 1857.8949 10351.5470 6897.7146 89.0659 -67828.5746 -525.1939 0.0000 0.0000 21876.5297 -27281.0163 309.1483 -49157.5460 -27112.7045 308.8979 -205.6389 -194.8387 312328.4101 -24.4335 -23.9111 LDB: ============= START OF LOAD BALANCING ============== 54591.7 LDB: ============== END OF LOAD BALANCING =============== 54591.7 LDB: =============== DONE WITH MIGRATION ================ 54591.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54592 LDB: Largest compute 2561 load 0.038903 is 13.0% of average load 0.300001 LDB: Average compute 0.011329 is 3.8% of average load 0.300001 LDB: TIME 54592 LOAD: AVG 0.300001 MAX 0.327933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54592 LOAD: AVG 0.300001 MAX 0.327933 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54592 LOAD: AVG 0.300001 MAX 0.317539 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54592 LDB: =============== DONE WITH MIGRATION ================ 54592 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47260000 WRITING COORDINATES TO RESTART FILE AT STEP 47260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47260000 -673.679 112.421 -2.20342 112.421 -419.344 -354.056 -2.20342 -354.056 -342.103 GPRESSURE: 47260000 -718.45 -29.6395 83.9855 143.239 -396.555 -267.1 9.02443 -534.791 -296.769 PRESSAVG: 47260000 15.6264 54.3558 5.52778 54.3558 -4.18702 -68.007 5.52778 -68.007 -4.9487 GPRESSAVG: 47260000 15.5165 52.2902 5.24683 51.8698 -4.45759 -68.3835 4.72887 -67.2831 -3.92494 TIMING: 47260000 CPU: 54592.4, 0.00903069/step Wall: 54592.4, 0.00903069/step, 6.87336 hours remaining, 3762.992188 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: 47260000 1849.3193 10441.1554 6855.4902 93.7683 -67600.9960 -580.5399 0.0000 0.0000 21856.3256 -27085.4772 308.8628 -48941.8028 -26918.8729 310.0756 -478.3754 -470.5913 313267.8862 2.1636 2.3780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47260000 PRESSURE: 47260500 -522.702 61.4776 -102.231 61.4776 -59.1497 214.415 -102.231 214.415 -84.8531 GPRESSURE: 47260500 -272.502 -138.921 -115.06 -79.83 -294.502 165.967 -108.959 18.5439 -13.1636 PRESSAVG: 47260500 -16.541 -7.02498 13.2798 -7.02498 33.2732 -14.8221 13.2798 -14.8221 -2.17848 GPRESSAVG: 47260500 -16.2202 -7.3431 12.3891 -5.66939 33.8865 -15.8593 12.8176 -17.1413 -1.04992 TIMING: 47260500 CPU: 54596.9, 0.00885697/step Wall: 54596.9, 0.00885697/step, 6.73991 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47260500 1912.4206 10269.3580 6860.0096 82.4224 -67502.1143 -654.6214 0.0000 0.0000 22001.8576 -27030.6675 310.9194 -49032.5251 -26853.2281 310.0527 -222.2349 -193.3895 312306.7740 4.8513 5.5388 PRESSURE: 47261000 -609.011 31.1006 -368.045 31.1006 -613.248 49.0202 -368.045 49.0202 -773.005 GPRESSURE: 47261000 -495.65 -30.908 -574.485 -65.7604 -604.263 239.331 -45.3148 18.6423 -816.202 PRESSAVG: 47261000 -9.34464 -40.7731 71.5096 -40.7731 -10.0475 -41.0888 71.5096 -41.0888 -5.3539 GPRESSAVG: 47261000 -9.70336 -41.5184 71.8105 -41.2107 -11.3936 -41.8431 72.7405 -41.6317 -4.82841 TIMING: 47261000 CPU: 54601.3, 0.00889653/step Wall: 54601.3, 0.00889654/step, 6.76878 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47261000 1917.0776 10370.2563 6868.5279 79.3938 -67713.1276 -545.1024 0.0000 0.0000 21929.2424 -27093.7320 309.8932 -49022.9744 -26913.2170 310.4370 -665.0878 -638.7050 313332.2415 -8.2487 -8.6418 LDB: ============= START OF LOAD BALANCING ============== 54605.9 LDB: ============== END OF LOAD BALANCING =============== 54605.9 LDB: =============== DONE WITH MIGRATION ================ 54605.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54606.3 LDB: Largest compute 280 load 0.040629 is 13.5% of average load 0.300609 LDB: Average compute 0.011305 is 3.8% of average load 0.300609 LDB: TIME 54606.3 LOAD: AVG 0.300609 MAX 0.324922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54606.3 LOAD: AVG 0.300609 MAX 0.324922 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54606.3 LOAD: AVG 0.300609 MAX 0.317254 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54606.3 LDB: =============== DONE WITH MIGRATION ================ 54606.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47261500 -93.0195 -120.406 -83.152 -120.406 -443.22 180.197 -83.152 180.197 -171.043 GPRESSURE: 47261500 -262.537 -268.555 -324.24 -110.23 -280.35 -28.4487 194.029 140.831 -101.87 PRESSAVG: 47261500 30.486 31.3364 24.0486 31.3364 51.745 41.3813 24.0486 41.3813 -10.4053 GPRESSAVG: 47261500 31.8866 32.3178 25.301 30.4418 50.4205 43.4538 22.1761 42.4499 -12.727 TIMING: 47261500 CPU: 54605.7, 0.00887274/step Wall: 54605.7, 0.00887274/step, 6.74944 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47261500 1861.8592 10388.5322 6851.3023 79.9645 -67815.4494 -450.2538 0.0000 0.0000 22054.4588 -27029.5861 311.6627 -49084.0449 -26869.6096 311.4601 -235.7607 -214.9188 312712.6639 23.9419 23.1934 PRESSURE: 47262000 -341.152 192.865 96.7606 192.865 261.173 -139.691 96.7606 -139.691 257.396 GPRESSURE: 47262000 -187.671 99.2248 -5.27556 197.892 323.306 -226.229 -90.5716 -76.1131 161.621 PRESSAVG: 47262000 19.95 50.8411 24.5452 50.8411 -28.4914 -108.818 24.5452 -108.818 10.6367 GPRESSAVG: 47262000 19.106 47.8994 23.6488 51.7578 -29.5351 -110.459 22.7952 -107.282 10.3579 TIMING: 47262000 CPU: 54610.2, 0.00886786/step Wall: 54610.2, 0.00886786/step, 6.7445 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47262000 1857.1483 10256.6072 6887.7317 83.1724 -67854.1873 -368.9585 0.0000 0.0000 21885.8576 -27252.6286 309.2801 -49138.4862 -27076.6619 310.1776 59.1390 99.0855 313063.4469 0.6984 -0.0238 PRESSURE: 47262500 279.121 111.845 225.5 111.845 37.8024 164.418 225.5 164.418 -512.949 GPRESSURE: 47262500 201.178 45.0708 448.979 186.627 172.027 51.1974 32.4365 66.7449 -490.765 PRESSAVG: 47262500 26.7486 2.46093 -21.6109 2.46093 -73.6268 -6.15991 -21.6109 -6.15991 -5.94311 GPRESSAVG: 47262500 26.5063 4.01897 -20.6671 5.13052 -73.4875 -5.43097 -22.9538 -5.95453 -4.35738 TIMING: 47262500 CPU: 54614.7, 0.00900176/step Wall: 54614.7, 0.00900176/step, 6.84509 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47262500 1914.1897 10259.3997 6800.4803 93.5724 -67758.0155 -586.8764 0.0000 0.0000 21931.2826 -27345.9673 309.9220 -49277.2499 -27178.8302 309.5632 -65.3420 -39.1867 311602.5295 -17.6071 -17.1129 LDB: ============= START OF LOAD BALANCING ============== 54620.2 LDB: ============== END OF LOAD BALANCING =============== 54620.2 LDB: =============== DONE WITH MIGRATION ================ 54620.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54620.6 LDB: Largest compute 82 load 0.038620 is 12.9% of average load 0.300299 LDB: Average compute 0.011296 is 3.8% of average load 0.300299 LDB: TIME 54620.6 LOAD: AVG 0.300299 MAX 0.325835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54620.6 LOAD: AVG 0.300299 MAX 0.325835 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54620.6 LOAD: AVG 0.300299 MAX 0.318141 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54620.6 LDB: =============== DONE WITH MIGRATION ================ 54620.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47263000 191.471 59.4475 -32.4016 59.4475 -130.654 184.502 -32.4016 184.502 429.718 GPRESSURE: 47263000 261.354 10.8146 107.029 -59.4951 -163.232 229.56 25.1315 -25.438 399.713 PRESSAVG: 47263000 40.5936 22.0411 4.50906 22.0411 -66.4241 -33.8133 4.50906 -33.8133 69.7647 GPRESSAVG: 47263000 38.6139 20.7154 5.86074 24.0023 -66.5715 -33.4865 3.18558 -30.615 70.0774 TIMING: 47263000 CPU: 54619.2, 0.0090019/step Wall: 54619.2, 0.0090019/step, 6.84395 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47263000 1838.1956 10366.5744 6858.0884 84.8802 -67728.6907 -474.5423 0.0000 0.0000 22221.2608 -26834.2336 314.0199 -49055.4944 -26656.1793 310.9819 163.5116 165.9451 312286.2304 14.6447 14.0399 PRESSURE: 47263500 738.795 -122.197 -219.021 -122.197 662.169 -23.4429 -219.021 -23.4429 -277.996 GPRESSURE: 47263500 769.83 10.5264 -91.8183 -199.57 685.878 -128.381 -119.731 88.2239 -213.19 PRESSAVG: 47263500 35.2469 -5.24984 26.4167 -5.24984 -27.0629 -9.30129 26.4167 -9.30129 -9.75118 GPRESSAVG: 47263500 35.9107 -5.5078 24.6713 -7.22155 -27.7573 -8.75972 28.4052 -11.9527 -10.1499 TIMING: 47263500 CPU: 54623.6, 0.00893363/step Wall: 54623.6, 0.00893363/step, 6.7908 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47263500 1850.2340 10484.6911 6873.2755 80.5057 -67595.5627 -570.0128 0.0000 0.0000 21891.1567 -26985.7125 309.3550 -48876.8692 -26812.5833 310.3322 374.3227 414.1725 312113.4763 -0.5224 -0.6655 PRESSURE: 47264000 289.998 459.037 147.634 459.037 -52.5263 336.884 147.634 336.884 235.092 GPRESSURE: 47264000 321.939 484.882 26.2762 216.834 -101.059 505.795 37.5293 273.488 248.059 PRESSAVG: 47264000 62.0166 56.1591 -11.2526 56.1591 -76.5105 -16.529 -11.2526 -16.529 11.144 GPRESSAVG: 47264000 61.2477 58.6032 -11.7985 54.3377 -76.0697 -17.5823 -13.2378 -15.0894 11.468 TIMING: 47264000 CPU: 54628.2, 0.00902142/step Wall: 54628.2, 0.00902142/step, 6.85628 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47264000 1858.5415 10394.5081 6871.7659 76.7281 -67664.5489 -499.7976 0.0000 0.0000 21934.5018 -27028.3010 309.9675 -48962.8028 -26853.3719 311.0531 157.5211 156.3133 312850.3697 -1.1166 -1.1180 PRESSURE: 47264500 -9.39882 -159.503 -130.203 -159.503 376.639 70.2448 -130.203 70.2448 -142.523 GPRESSURE: 47264500 -116.303 -199.579 -147.351 -211.897 472.504 38.9718 25.7681 80.0007 -143.172 PRESSAVG: 47264500 70.8429 59.6232 -7.5321 59.6232 -0.180116 -23.0219 -7.5321 -23.0219 16.7933 GPRESSAVG: 47264500 69.7874 61.9145 -7.74677 59.7446 0.203617 -22.706 -8.46744 -20.7219 17.7931 TIMING: 47264500 CPU: 54632.6, 0.00898008/step Wall: 54632.6, 0.00898008/step, 6.82362 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47264500 1931.6212 10369.7755 6880.0544 80.6561 -67793.6652 -615.2724 0.0000 0.0000 21933.2222 -27213.6084 309.9494 -49146.8305 -27041.5501 309.6405 74.9057 71.0096 311826.3624 29.1520 29.2614 LDB: ============= START OF LOAD BALANCING ============== 54634.6 LDB: ============== END OF LOAD BALANCING =============== 54634.6 LDB: =============== DONE WITH MIGRATION ================ 54634.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54634.9 LDB: Largest compute 280 load 0.040212 is 13.4% of average load 0.300662 LDB: Average compute 0.011329 is 3.8% of average load 0.300662 LDB: TIME 54634.9 LOAD: AVG 0.300662 MAX 0.318285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54635 LOAD: AVG 0.300662 MAX 0.318285 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54635 LOAD: AVG 0.300662 MAX 0.318285 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54635 LDB: =============== DONE WITH MIGRATION ================ 54635 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47265000 WRITING COORDINATES TO RESTART FILE AT STEP 47265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47265000 1051.08 385.458 102.678 385.458 420.364 68.7589 102.678 68.7589 698.469 GPRESSURE: 47265000 1126.76 378.895 31.4132 306.314 388.45 -22.4494 130.592 94.6183 649.571 PRESSAVG: 47265000 32.926 -9.72953 -10.4707 -9.72953 14.5805 -2.93342 -10.4707 -2.93342 -3.2271 GPRESSAVG: 47265000 32.8129 -10.4545 -10.2879 -9.75457 14.2819 -3.6299 -9.11285 -3.88378 -2.47327 TIMING: 47265000 CPU: 54637.1, 0.00897377/step Wall: 54637.1, 0.00897377/step, 6.81758 hours remaining, 3762.992188 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: 47265000 1796.6911 10274.6976 6867.3769 69.8694 -68398.8469 -254.7001 0.0000 0.0000 21871.5096 -27773.4024 309.0773 -49644.9120 -27605.2180 309.0093 723.3028 721.5934 311373.0244 14.7598 14.8738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47265000 PRESSURE: 47265500 -87.9355 97.8285 -77.4666 97.8285 -73.5713 315.283 -77.4666 315.283 -85.6101 GPRESSURE: 47265500 1.97081 154.326 -162.636 95.0937 -37.4097 138.491 64.8532 194.718 -208.549 PRESSAVG: 47265500 117.629 -4.74453 20.2254 -4.74453 -56.7529 34.2483 20.2254 34.2483 9.39471 GPRESSAVG: 47265500 118.13 -5.37351 19.6591 -2.60699 -56.3148 35.4296 18.9481 34.0538 9.43791 TIMING: 47265500 CPU: 54641.6, 0.00891978/step Wall: 54641.6, 0.00891978/step, 6.77531 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47265500 1912.9208 10367.5279 6864.9679 83.4759 -67721.0734 -571.0140 0.0000 0.0000 21888.2799 -27174.9150 309.3143 -49063.1949 -27009.6974 308.9382 -82.3723 -81.3294 311220.4262 23.4235 23.7511 PRESSURE: 47266000 276.141 -46.8072 -411.181 -46.8072 -249.381 -227.198 -411.181 -227.198 742.158 GPRESSURE: 47266000 408.29 -158.801 -244.372 11.3613 -145.429 -202.98 -357.512 -281.502 605.64 PRESSAVG: 47266000 25.6827 3.40773 -7.34564 3.40773 -40.2788 29.9996 -7.34564 29.9996 31.7165 GPRESSAVG: 47266000 24.1954 3.52897 -6.53488 4.47335 -40.5897 30.6246 -8.45744 29.4642 30.987 TIMING: 47266000 CPU: 54646, 0.00887012/step Wall: 54646, 0.00887012/step, 6.73636 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47266000 1860.4174 10340.6656 6852.9583 88.7134 -67656.4414 -620.0836 0.0000 0.0000 22053.0426 -27080.7278 311.6427 -49133.7704 -26906.3247 310.2178 256.3057 289.5003 310860.9715 5.7068 4.8643 LDB: ============= START OF LOAD BALANCING ============== 54648.9 LDB: ============== END OF LOAD BALANCING =============== 54648.9 LDB: =============== DONE WITH MIGRATION ================ 54648.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54649.2 LDB: Largest compute 280 load 0.042642 is 14.1% of average load 0.302135 LDB: Average compute 0.011360 is 3.8% of average load 0.302135 LDB: TIME 54649.2 LOAD: AVG 0.302135 MAX 0.322821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54649.2 LOAD: AVG 0.302135 MAX 0.322821 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54649.2 LOAD: AVG 0.302135 MAX 0.320262 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54649.2 LDB: =============== DONE WITH MIGRATION ================ 54649.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47266500 434.267 28.6736 -300.816 28.6736 -608.873 -573.548 -300.816 -573.548 155.625 GPRESSURE: 47266500 320.294 41.7254 -341.497 75.0609 -440.862 -594.46 -161.139 -439.47 190.306 PRESSAVG: 47266500 -34.1612 18.0626 -7.0051 18.0626 26.5966 9.87606 -7.0051 9.87606 -5.5702 GPRESSAVG: 47266500 -33.2057 16.5898 -9.11584 19.142 25.6824 7.50811 -7.95698 7.96897 -4.72507 TIMING: 47266500 CPU: 54650.5, 0.00898667/step Wall: 54650.5, 0.00898667/step, 6.82363 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47266500 1816.9919 10438.4318 6893.3413 77.4395 -67722.7520 -616.8614 0.0000 0.0000 21886.6328 -27226.7760 309.2911 -49113.4088 -27056.8010 312.0705 -6.3271 23.2460 311608.8755 -4.3782 -4.0828 PRESSURE: 47267000 203.258 -40.0983 -131.452 -40.0983 166.12 -331.141 -131.452 -331.141 -98.3354 GPRESSURE: 47267000 178.613 -47.5008 -112.686 -201.077 337.82 -391.214 -70.8349 -260.633 -136.063 PRESSAVG: 47267000 -93.4581 43.9738 -59.0005 43.9738 35.0575 -85.2505 -59.0005 -85.2505 25.5454 GPRESSAVG: 47267000 -93.1437 45.7863 -57.6597 43.1535 35.1882 -87.2981 -60.8361 -84.0507 24.5636 TIMING: 47267000 CPU: 54655, 0.00892581/step Wall: 54655, 0.00892581/step, 6.77618 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47267000 1873.7770 10408.8914 6860.8525 80.5476 -68000.7547 -600.8050 0.0000 0.0000 22082.9578 -27294.5334 312.0654 -49377.4912 -27124.6895 310.1296 90.3478 126.7900 311697.9277 -10.9517 -11.1306 PRESSURE: 47267500 262.596 202.415 -183.62 202.415 -112.602 34.0632 -183.62 34.0632 105.407 GPRESSURE: 47267500 127.028 204.772 -161.483 165.759 -32.2688 -114.008 -182.609 -62.464 196.973 PRESSAVG: 47267500 22.6869 -26.2517 -41.881 -26.2517 11.0341 9.08311 -41.881 9.08311 -38.4292 GPRESSAVG: 47267500 21.3562 -28.3476 -43.0698 -26.9137 11.8376 8.06904 -41.8234 8.5725 -37.3924 TIMING: 47267500 CPU: 54659.4, 0.00892659/step Wall: 54659.4, 0.00892659/step, 6.77553 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47267500 1881.4235 10339.5523 6933.0577 96.3056 -67945.1193 -593.1547 0.0000 0.0000 22110.2918 -27177.6431 312.4517 -49287.9349 -27009.2697 311.3559 85.1336 97.2439 310472.2973 -1.5694 -1.3995 LDB: ============= START OF LOAD BALANCING ============== 54663.2 LDB: ============== END OF LOAD BALANCING =============== 54663.2 LDB: =============== DONE WITH MIGRATION ================ 54663.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54663.5 LDB: Largest compute 280 load 0.043595 is 14.5% of average load 0.301658 LDB: Average compute 0.011364 is 3.8% of average load 0.301658 LDB: TIME 54663.5 LOAD: AVG 0.301658 MAX 0.335655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54663.5 LOAD: AVG 0.301658 MAX 0.335655 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54663.5 LOAD: AVG 0.301658 MAX 0.318897 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54663.5 LDB: =============== DONE WITH MIGRATION ================ 54663.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47268000 -259.343 114.845 768.394 114.845 -43.3295 -403.228 768.394 -403.228 103.023 GPRESSURE: 47268000 -168.094 244.504 648.636 59.4763 -143.688 -347.172 556.975 -246.762 191.013 PRESSAVG: 47268000 8.37718 26.9217 -22.435 26.9217 8.48247 29.7857 -22.435 29.7857 -30.0407 GPRESSAVG: 47268000 10.3751 25.809 -25.2747 26.6123 8.07003 29.9596 -19.6498 29.151 -31.7184 TIMING: 47268000 CPU: 54663.9, 0.00895743/step Wall: 54663.9, 0.00895743/step, 6.79769 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47268000 1901.8965 10338.8110 6870.5747 88.9831 -67813.3449 -704.5529 0.0000 0.0000 22052.2886 -27265.3437 311.6320 -49317.6323 -27102.4458 311.4160 -66.5498 -40.2564 311909.0494 -4.3937 -4.4244 PRESSURE: 47268500 -65.1129 -431.55 15.0131 -431.55 64.6854 -340.055 15.0131 -340.055 388.724 GPRESSURE: 47268500 227.721 -410.939 -47.1122 -274.061 -251.831 -274.306 -146.438 -350.347 433.302 PRESSAVG: 47268500 69.2406 17.685 -36.4574 17.685 -10.7385 -43.5419 -36.4574 -43.5419 2.67132 GPRESSAVG: 47268500 69.188 20.2041 -34.9657 17.8096 -12.5803 -41.2118 -38.3807 -43.9042 2.27458 TIMING: 47268500 CPU: 54668.4, 0.00900947/step Wall: 54668.4, 0.00900947/step, 6.83593 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47268500 1847.8428 10344.4433 6867.4352 72.6197 -67911.7055 -524.4815 0.0000 0.0000 21869.5639 -27434.2821 309.0499 -49303.8460 -27265.8753 310.2220 129.4322 136.3973 311651.6439 20.3912 19.6274 PRESSURE: 47269000 -205.501 315.619 233.544 315.619 668.424 -23.8679 233.544 -23.8679 241.104 GPRESSURE: 47269000 -125.893 197.686 212.604 255.293 571.896 -49.7553 170.294 164.315 298.546 PRESSAVG: 47269000 12.7027 22.7503 -7.49145 22.7503 -50.8736 31.4522 -7.49145 31.4522 12.4025 GPRESSAVG: 47269000 12.435 24.586 -8.96483 22.8399 -48.6945 30.8102 -5.16461 31.7958 12.8214 TIMING: 47269000 CPU: 54672.9, 0.00900625/step Wall: 54672.9, 0.00900625/step, 6.83224 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47269000 1879.4060 10323.9341 6881.8938 82.1505 -67979.0587 -471.5583 0.0000 0.0000 22004.0515 -27279.1810 310.9504 -49283.2325 -27103.1567 309.1949 234.6753 248.1833 310320.9934 -8.5895 -7.8127 LDB: ============= START OF LOAD BALANCING ============== 54677.6 LDB: ============== END OF LOAD BALANCING =============== 54677.6 LDB: =============== DONE WITH MIGRATION ================ 54677.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54677.9 LDB: Largest compute 280 load 0.041686 is 13.8% of average load 0.301573 LDB: Average compute 0.011369 is 3.8% of average load 0.301573 LDB: TIME 54677.9 LOAD: AVG 0.301573 MAX 0.328596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54677.9 LOAD: AVG 0.301573 MAX 0.328596 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54677.9 LOAD: AVG 0.301573 MAX 0.31938 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54677.9 LDB: =============== DONE WITH MIGRATION ================ 54677.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47269500 216.004 12.4476 -53.7242 12.4476 220.529 -472.891 -53.7242 -472.891 -80.8736 GPRESSURE: 47269500 429.327 115.766 -71.4928 -129.6 10.2164 -575.94 37.2881 -314.303 60.0932 PRESSAVG: 47269500 14.2713 10.3823 -51.7834 10.3823 24.6581 -50.6302 -51.7834 -50.6302 19.4363 GPRESSAVG: 47269500 15.9516 10.319 -50.1316 9.10904 23.6402 -50.7219 -51.4227 -49.7518 18.9043 TIMING: 47269500 CPU: 54677.4, 0.00898899/step Wall: 54677.4, 0.00898899/step, 6.8179 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47269500 1866.7221 10272.9438 6878.8683 83.7833 -68105.2827 -372.2377 0.0000 0.0000 22033.0863 -27342.1164 311.3607 -49375.2028 -27172.0762 309.3690 118.5529 166.5455 311519.0600 19.4552 19.4987 WRITING COORDINATES TO DCD FILE AT STEP 47270000 WRITING COORDINATES TO RESTART FILE AT STEP 47270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47270000 129.595 -18.0336 -79.6603 -18.0336 -685.711 -194.456 -79.6603 -194.456 -10.0149 GPRESSURE: 47270000 218.6 116.073 -79.9682 -182.811 -467.024 -118.454 -263.254 -160.366 -252.958 PRESSAVG: 47270000 -76.5281 -32.9851 -51.7074 -32.9851 -9.98905 11.4807 -51.7074 11.4807 27.046 GPRESSAVG: 47270000 -75.7755 -32.9974 -50.877 -33.2789 -9.39557 13.6212 -53.7878 8.48443 26.2186 TIMING: 47270000 CPU: 54681.9, 0.00901146/step Wall: 54681.9, 0.00901146/step, 6.83369 hours remaining, 3762.992188 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: 47270000 1909.0693 10285.3208 6848.3933 81.6175 -67722.4733 -720.3551 0.0000 0.0000 21979.3109 -27339.1166 310.6007 -49318.4275 -27164.3789 309.3636 -188.7104 -167.1275 311382.3213 -19.8237 -19.6508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47270000 PRESSURE: 47270500 -489.278 -90.2116 356.38 -90.2116 -577.42 86.7359 356.38 86.7359 -445.038 GPRESSURE: 47270500 -476.192 -177.065 375.525 21.9275 -505.679 119.621 169.149 118.944 -450.051 PRESSAVG: 47270500 -20.9773 -57.3035 -3.12206 -57.3035 -36.9733 73.9537 -3.12206 73.9537 1.96213 GPRESSAVG: 47270500 -21.1368 -58.226 0.00594741 -58.5553 -38.6418 72.6861 -2.55549 74.6433 2.21374 TIMING: 47270500 CPU: 54686.4, 0.0089711/step Wall: 54686.4, 0.0089711/step, 6.80184 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47270500 1848.4099 10442.9526 6921.7565 84.6734 -67815.1962 -538.5155 0.0000 0.0000 22043.3843 -27012.5350 311.5062 -49055.9193 -26841.1264 309.8462 -503.9120 -477.3073 310640.3360 -18.6628 -19.1883 LDB: ============= START OF LOAD BALANCING ============== 54691.9 LDB: ============== END OF LOAD BALANCING =============== 54691.9 LDB: =============== DONE WITH MIGRATION ================ 54691.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54692.3 LDB: Largest compute 2560 load 0.040929 is 13.6% of average load 0.300941 LDB: Average compute 0.011344 is 3.8% of average load 0.300941 LDB: TIME 54692.3 LOAD: AVG 0.300941 MAX 0.327227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54692.3 LOAD: AVG 0.300941 MAX 0.327227 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54692.3 LOAD: AVG 0.300941 MAX 0.318816 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54692.3 LDB: =============== DONE WITH MIGRATION ================ 54692.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47271000 374.412 -204.637 -276.642 -204.637 -91.3295 -102.539 -276.642 -102.539 259.545 GPRESSURE: 47271000 435.906 -278.627 -266.283 -185.236 -26.5112 -298.246 -231.873 18.2051 159.02 PRESSAVG: 47271000 -23.6012 9.56969 18.5797 9.56969 33.2852 -33.4921 18.5797 -33.4921 16.8185 GPRESSAVG: 47271000 -25.6736 9.93711 17.8028 8.56081 33.8184 -31.3156 18.9939 -36.9141 16.8597 TIMING: 47271000 CPU: 54690.9, 0.00899929/step Wall: 54690.9, 0.00899929/step, 6.82196 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47271000 1908.7491 10274.6463 6890.9840 76.9019 -67839.6697 -514.8127 0.0000 0.0000 22013.7003 -27189.5007 311.0867 -49203.2010 -27020.6540 310.1831 180.8759 189.4716 310888.5766 8.8341 8.3348 PRESSURE: 47271500 -320.572 -184.096 -475.004 -184.096 44.9184 -283.644 -475.004 -283.644 -186.423 GPRESSURE: 47271500 -181.363 10.3935 -260.475 49.2285 107.503 -83.0161 -308.619 -28.745 -354.532 PRESSAVG: 47271500 -33.1137 0.992848 -32.2291 0.992848 39.9268 -86.8137 -32.2291 -86.8137 39.6746 GPRESSAVG: 47271500 -33.3221 1.00356 -30.9699 1.41339 41.4109 -87.1044 -34.0498 -87.3818 38.9143 TIMING: 47271500 CPU: 54695.4, 0.00892903/step Wall: 54695.4, 0.00892903/step, 6.76746 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47271500 1886.3584 10271.3079 6837.0204 75.5539 -67608.0787 -603.3923 0.0000 0.0000 22015.4074 -27125.8229 311.1108 -49141.2303 -26955.2531 310.6029 -154.0256 -142.7973 310489.1325 15.4959 15.6677 PRESSURE: 47272000 -307.064 -80.4283 -237.066 -80.4283 -260.156 -13.2154 -237.066 -13.2154 197.783 GPRESSURE: 47272000 -230.926 -36.718 -205.791 -191.154 -130.615 23.2953 -218.101 39.0523 84.9854 PRESSAVG: 47272000 48.7254 -8.79425 60.0736 -8.79425 32.2577 0.622338 60.0736 0.622338 0.159821 GPRESSAVG: 47272000 46.3277 -9.38168 60.5939 -11.2068 31.8151 0.713547 62.4781 2.65957 0.564325 TIMING: 47272000 CPU: 54699.8, 0.00894013/step Wall: 54699.8, 0.00894013/step, 6.77463 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47272000 1848.4802 10324.0274 6831.6883 95.1612 -67585.4102 -672.8338 0.0000 0.0000 21945.7729 -27213.1139 310.1268 -49158.8868 -27041.5599 310.1289 -123.1458 -92.1852 311641.8227 27.0476 26.2357 PRESSURE: 47272500 -86.9434 -413.744 207.277 -413.744 -629.217 265.892 207.277 265.892 414.827 GPRESSURE: 47272500 -142.457 -287.67 163.531 -530.887 -421.736 163.36 342.052 328.173 289.338 PRESSAVG: 47272500 -42.766 -33.3592 42.2635 -33.3592 44.5447 -26.8055 42.2635 -26.8055 11.9856 GPRESSAVG: 47272500 -42.5852 -34.033 41.1666 -32.0112 43.3893 -27.2654 41.9422 -27.5302 12.5884 TIMING: 47272500 CPU: 54704.3, 0.00890803/step Wall: 54704.3, 0.00890802/step, 6.74907 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47272500 1849.9774 10372.0248 6849.8671 85.1050 -67547.1733 -575.2424 0.0000 0.0000 21991.9503 -26973.4911 310.7794 -48965.4413 -26793.0932 310.6896 -100.4446 -91.6184 311777.8510 4.5881 4.4642 LDB: ============= START OF LOAD BALANCING ============== 54706.2 LDB: ============== END OF LOAD BALANCING =============== 54706.2 LDB: =============== DONE WITH MIGRATION ================ 54706.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54706.6 LDB: Largest compute 280 load 0.042590 is 14.2% of average load 0.299963 LDB: Average compute 0.011315 is 3.8% of average load 0.299963 LDB: TIME 54706.6 LOAD: AVG 0.299963 MAX 0.318755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54706.6 LOAD: AVG 0.299963 MAX 0.318755 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54706.6 LOAD: AVG 0.299963 MAX 0.317822 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54706.6 LDB: =============== DONE WITH MIGRATION ================ 54706.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47273000 371.988 28.1384 427.444 28.1384 191.852 150.904 427.444 150.904 -13.4372 GPRESSURE: 47273000 359.793 184.541 490.171 62.963 209.729 89.6951 284.308 35.7574 70.1153 PRESSAVG: 47273000 -12.5824 22.6585 27.4177 22.6585 11.0525 -37.1698 27.4177 -37.1698 2.71617 GPRESSAVG: 47273000 -11.1024 21.693 27.8098 24.5912 9.70043 -36.8904 24.3078 -36.2967 3.24007 TIMING: 47273000 CPU: 54708.8, 0.00894985/step Wall: 54708.8, 0.00894986/step, 6.77952 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47273000 1843.4678 10404.4709 6858.9568 82.9370 -67932.8789 -445.4555 0.0000 0.0000 22036.2022 -27152.2996 311.4047 -49188.5019 -26980.7695 310.6078 183.4677 213.2123 311275.5921 0.3954 0.6127 PRESSURE: 47273500 -198.385 112.156 -163.909 112.156 83.281 -101.358 -163.909 -101.358 329.169 GPRESSURE: 47273500 -194.876 74.583 -100.648 -63.7203 74.6302 -54.3373 -292.245 -146.705 293.466 PRESSAVG: 47273500 -5.97506 57.9032 48.8973 57.9032 68.7592 -19.0933 48.8973 -19.0933 -14.4866 GPRESSAVG: 47273500 -4.93817 59.3611 48.2787 56.3684 65.9589 -18.9037 48.8629 -20.3219 -14.9939 TIMING: 47273500 CPU: 54713.2, 0.00891804/step Wall: 54713.2, 0.00891804/step, 6.75418 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47273500 1910.2543 10335.5524 6818.5561 76.3205 -67783.6937 -505.3965 0.0000 0.0000 21923.4309 -27224.9761 309.8111 -49148.4070 -27055.6102 310.5645 71.3552 57.7400 311515.6742 16.0992 15.3423 PRESSURE: 47274000 13.9163 53.9582 126.014 53.9582 368.29 8.14936 126.014 8.14936 808.874 GPRESSURE: 47274000 118.622 -44.2698 38.0086 134.115 281.738 224.832 169.765 -54.4478 859.846 PRESSAVG: 47274000 0.705512 -24.1053 43.3583 -24.1053 8.28567 -41.5048 43.3583 -41.5048 -9.51591 GPRESSAVG: 47274000 -0.719606 -24.7458 43.6912 -24.3443 9.82943 -42.5352 41.687 -39.2536 -9.13034 TIMING: 47274000 CPU: 54717.7, 0.00898055/step Wall: 54717.7, 0.00898055/step, 6.80027 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47274000 1836.5158 10230.2539 6860.9204 86.2733 -67619.0378 -551.8227 0.0000 0.0000 22019.1846 -27137.7125 311.1642 -49156.8971 -26962.5393 310.3701 397.0267 420.0686 310466.5974 -0.1749 -0.0068 LDB: ============= START OF LOAD BALANCING ============== 54720.6 LDB: ============== END OF LOAD BALANCING =============== 54720.6 LDB: =============== DONE WITH MIGRATION ================ 54720.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54720.9 LDB: Largest compute 280 load 0.043337 is 14.4% of average load 0.300337 LDB: Average compute 0.011363 is 3.8% of average load 0.300337 LDB: TIME 54720.9 LOAD: AVG 0.300337 MAX 0.31999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54720.9 LOAD: AVG 0.300337 MAX 0.31999 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54720.9 LOAD: AVG 0.300337 MAX 0.317336 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54720.9 LDB: =============== DONE WITH MIGRATION ================ 54720.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47274500 190.323 347.927 -173.737 347.927 771.009 67.0089 -173.737 67.0089 152.096 GPRESSURE: 47274500 334.912 214.095 -85.5108 432.376 743.38 51.1425 -198.336 27.1871 109.678 PRESSAVG: 47274500 8.71624 -6.8491 -1.76553 -6.8491 -7.84122 34.6407 -1.76553 34.6407 2.73811 GPRESSAVG: 47274500 10.2882 -6.46377 -0.50789 -4.601 -6.8274 35.0535 -2.24875 34.8031 2.30935 TIMING: 47274500 CPU: 54722.2, 0.00898264/step Wall: 54722.2, 0.00898264/step, 6.8006 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47274500 1893.2601 10367.3405 6908.5809 76.0892 -67698.3410 -382.5862 0.0000 0.0000 21819.5260 -27016.1304 308.3427 -48835.6565 -26846.7239 310.5680 371.1424 395.9899 311485.0621 1.2044 1.9234 WRITING COORDINATES TO DCD FILE AT STEP 47275000 WRITING COORDINATES TO RESTART FILE AT STEP 47275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47275000 164.626 -8.27022 217.964 -8.27022 42.1471 204.141 217.964 204.141 370.177 GPRESSURE: 47275000 120.778 57.0503 220.494 -229.032 90.8282 177.958 158.473 0.24854 380.339 PRESSAVG: 47275000 -47.9768 -98.1785 61.3249 -98.1785 10.9314 -41.9748 61.3249 -41.9748 0.759609 GPRESSAVG: 47275000 -50.37 -98.3191 60.3758 -96.0765 11.4906 -41.1383 61.0543 -43.3464 1.85378 TIMING: 47275000 CPU: 54726.7, 0.00895289/step Wall: 54726.7, 0.00895289/step, 6.77684 hours remaining, 3762.992188 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: 47275000 1826.1950 10381.9167 6875.3230 79.7294 -67596.4059 -569.2766 0.0000 0.0000 21997.4901 -27005.0284 310.8576 -49002.5185 -26827.6606 310.7514 192.3165 197.3149 312668.7639 -12.0953 -12.3419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47275000 PRESSURE: 47275500 8.16884 510.846 -116.224 510.846 -168.284 -32.1096 -116.224 -32.1096 401.553 GPRESSURE: 47275500 21.4099 499.118 -332.061 429.713 -251.544 -114.633 -59.5972 -19.8422 489.837 PRESSAVG: 47275500 -2.30862 -75.6439 -7.15697 -75.6439 20.327 -32.6017 -7.15697 -32.6017 7.76337 GPRESSAVG: 47275500 -3.80116 -76.2001 -8.02715 -76.3493 20.6853 -34.1993 -7.10641 -31.9555 6.72293 TIMING: 47275500 CPU: 54731.1, 0.00888574/step Wall: 54731.1, 0.00888575/step, 6.72478 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47275500 1912.2170 10322.8348 6881.5159 83.2033 -67712.4407 -502.0072 0.0000 0.0000 21920.7722 -27093.9046 309.7735 -49014.6768 -26916.7541 310.2700 80.4793 86.5678 310605.6930 8.5939 7.8690 LDB: ============= START OF LOAD BALANCING ============== 54734.9 LDB: ============== END OF LOAD BALANCING =============== 54734.9 LDB: =============== DONE WITH MIGRATION ================ 54734.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54735.2 LDB: Largest compute 280 load 0.039928 is 13.2% of average load 0.301410 LDB: Average compute 0.011341 is 3.8% of average load 0.301410 LDB: TIME 54735.2 LOAD: AVG 0.30141 MAX 0.322637 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54735.2 LOAD: AVG 0.30141 MAX 0.322637 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54735.2 LOAD: AVG 0.30141 MAX 0.318579 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54735.2 LDB: =============== DONE WITH MIGRATION ================ 54735.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47276000 133.05 -102.881 -93.461 -102.881 -332.036 131.761 -93.461 131.761 437.41 GPRESSURE: 47276000 66.361 -214.843 -234.502 -141.875 -168.883 410.572 42.627 122.057 370.043 PRESSAVG: 47276000 67.7021 95.9639 -3.44729 95.9639 -0.646293 -27.5191 -3.44729 -27.5191 -23.8115 GPRESSAVG: 47276000 67.4802 97.8701 -3.60305 96.0866 -0.433932 -25.2369 0.526835 -28.6332 -23.0465 TIMING: 47276000 CPU: 54735.6, 0.00893607/step Wall: 54735.6, 0.00893607/step, 6.76162 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47276000 1883.3098 10481.5384 6845.3496 72.5370 -68034.5507 -423.9760 0.0000 0.0000 22051.0404 -27124.7515 311.6144 -49175.7919 -26962.2977 310.5203 79.4747 89.1736 311489.9030 14.4148 14.6666 PRESSURE: 47276500 -63.2627 228.534 -63.8711 228.534 -34.7869 -400.175 -63.8711 -400.175 -161.882 GPRESSURE: 47276500 -212.794 -132.819 -162.743 260.148 211.02 -336.218 27.5613 -313.905 -181.653 PRESSAVG: 47276500 50.8245 21.6913 -25.0125 21.6913 -26.098 -0.890229 -25.0125 -0.890229 5.94429 GPRESSAVG: 47276500 49.7228 20.6242 -26.0379 23.2606 -25.6772 0.225486 -24.8846 -1.68224 6.04615 TIMING: 47276500 CPU: 54740.1, 0.0089487/step Wall: 54740.1, 0.0089487/step, 6.76994 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47276500 1839.3886 10411.4674 6911.7349 87.0967 -67716.4137 -568.6607 0.0000 0.0000 22122.1170 -26913.2699 312.6188 -49035.3869 -26739.1097 310.7834 -86.6439 -61.1424 312386.3638 10.2236 10.0306 PRESSURE: 47277000 627.961 33.3871 -105.062 33.3871 164.632 -403.328 -105.062 -403.328 296.856 GPRESSURE: 47277000 650.152 148.674 -193.887 210.457 291.484 -418.613 10.1242 -367.448 154.725 PRESSAVG: 47277000 -10.9254 -24.4366 -29.938 -24.4366 40.0764 0.737185 -29.938 0.737185 -8.34458 GPRESSAVG: 47277000 -10.1648 -22.9621 -31.7387 -23.0814 40.7661 0.239487 -29.3446 1.04241 -10.3311 TIMING: 47277000 CPU: 54744.6, 0.00897117/step Wall: 54744.6, 0.00897117/step, 6.7857 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47277000 1872.5554 10464.8035 6885.8484 86.5276 -67804.1809 -403.9103 0.0000 0.0000 22033.4756 -26864.8808 311.3662 -48898.3564 -26704.9818 310.9461 363.1500 365.4537 310750.0820 6.9355 6.7567 LDB: ============= START OF LOAD BALANCING ============== 54749.2 LDB: ============== END OF LOAD BALANCING =============== 54749.2 LDB: =============== DONE WITH MIGRATION ================ 54749.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54749.6 LDB: Largest compute 280 load 0.045278 is 15.1% of average load 0.300073 LDB: Average compute 0.011302 is 3.8% of average load 0.300073 LDB: TIME 54749.6 LOAD: AVG 0.300073 MAX 0.323433 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54749.6 LOAD: AVG 0.300073 MAX 0.323433 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54749.6 LOAD: AVG 0.300073 MAX 0.317142 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54749.6 LDB: =============== DONE WITH MIGRATION ================ 54749.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47277500 -238.424 -10.0866 407.346 -10.0866 -42.6244 -127.2 407.346 -127.2 -411.93 GPRESSURE: 47277500 -269.156 132.092 419.633 -148.03 55.4001 -56.9592 434.922 -173.466 -414.295 PRESSAVG: 47277500 19.8156 -20.5863 23.8525 -20.5863 -43.4447 3.33556 23.8525 3.33556 -1.14462 GPRESSAVG: 47277500 19.4871 -20.3751 24.4873 -21.095 -42.2924 5.66676 23.6753 4.13247 -0.740225 TIMING: 47277500 CPU: 54749.1, 0.00899151/step Wall: 54749.1, 0.00899151/step, 6.79983 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47277500 1863.7781 10304.1586 6929.3242 74.7957 -67018.4229 -941.9272 0.0000 0.0000 22082.9964 -26705.2971 312.0660 -48788.2934 -26522.5351 311.7859 -230.9929 -209.3504 313120.1358 -8.2579 -7.8485 PRESSURE: 47278000 -16.2287 -107.99 40.9389 -107.99 -289.988 -42.4487 40.9389 -42.4487 305.918 GPRESSURE: 47278000 -66.0841 -91.4203 -108.367 -102.637 -169.334 118.662 36.7633 -161.082 328.77 PRESSAVG: 47278000 30.1181 -16.8076 20.9484 -16.8076 -42.9706 -26.2212 20.9484 -26.2212 -4.10259 GPRESSAVG: 47278000 30.4052 -16.7081 19.4019 -16.6338 -43.9572 -25.913 20.1945 -23.5399 -3.75496 TIMING: 47278000 CPU: 54753.5, 0.00894087/step Wall: 54753.5, 0.00894087/step, 6.76029 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47278000 1824.7167 10406.1130 6939.6938 89.5913 -67538.0589 -727.1166 0.0000 0.0000 22122.3560 -26882.7046 312.6222 -49005.0606 -26706.9566 311.2207 -0.0996 31.1175 311986.9680 -5.6517 -5.7690 PRESSURE: 47278500 -9.21569 -60.8386 13.3503 -60.8386 517.952 -210.16 13.3503 -210.16 441.386 GPRESSURE: 47278500 -64.2155 -211.55 14.8942 114.421 558.39 -72.925 -107.724 -210.602 391.675 PRESSAVG: 47278500 -40.5536 14.0859 -31.2338 14.0859 17.7803 -14.1943 -31.2338 -14.1943 6.89192 GPRESSAVG: 47278500 -38.9921 13.5843 -30.7008 16.8626 17.0982 -16.9641 -30.7316 -12.2643 6.60459 TIMING: 47278500 CPU: 54758, 0.00895976/step Wall: 54758, 0.00895976/step, 6.77333 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47278500 1868.3180 10527.5345 6962.5797 85.7707 -67820.4412 -553.8503 0.0000 0.0000 21975.0534 -26955.0353 310.5406 -48930.0886 -26789.9852 311.5246 316.7074 295.2832 311816.7736 -5.2938 -5.0964 LDB: ============= START OF LOAD BALANCING ============== 54763.5 LDB: ============== END OF LOAD BALANCING =============== 54763.5 LDB: =============== DONE WITH MIGRATION ================ 54763.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54763.9 LDB: Largest compute 280 load 0.043684 is 14.5% of average load 0.300387 LDB: Average compute 0.011363 is 3.8% of average load 0.300387 LDB: TIME 54763.9 LOAD: AVG 0.300387 MAX 0.322076 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54763.9 LOAD: AVG 0.300387 MAX 0.322076 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54763.9 LOAD: AVG 0.300387 MAX 0.317965 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54763.9 LDB: =============== DONE WITH MIGRATION ================ 54763.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47279000 429.516 245.537 -72.9365 245.537 442.073 -348.765 -72.9365 -348.765 43.1636 GPRESSURE: 47279000 490.322 239.831 -24.2013 0.640728 427.376 -355.417 -122.75 -111.77 11.125 PRESSAVG: 47279000 -13.849 54.1501 -17.8449 54.1501 41.0279 21.5771 -17.8449 21.5771 -15.1143 GPRESSAVG: 47279000 -12.4765 55.888 -16.2818 51.7432 40.2183 24.7223 -17.8791 21.0248 -15.2871 TIMING: 47279000 CPU: 54762.5, 0.00896888/step Wall: 54762.5, 0.00896888/step, 6.77898 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47279000 1870.1881 10426.1718 6886.3313 72.4411 -68171.1835 -447.1279 0.0000 0.0000 22091.8720 -27271.3071 312.1914 -49363.1791 -27098.0526 310.2193 304.9176 309.6078 309426.8177 4.0215 4.1516 PRESSURE: 47279500 -350.676 187.528 295.245 187.528 26.8603 -476.949 295.245 -476.949 -163.155 GPRESSURE: 47279500 -296.71 352.643 266.778 164.506 34.6349 -350.216 222.782 -328.638 -195.44 PRESSAVG: 47279500 41.5083 26.2049 -60.6282 26.2049 4.2794 5.52112 -60.6282 5.52112 5.10532 GPRESSAVG: 47279500 41.468 26.1046 -60.8561 26.0759 5.29829 5.07809 -59.8222 7.35795 4.43411 TIMING: 47279500 CPU: 54767, 0.0089628/step Wall: 54767, 0.0089628/step, 6.77314 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47279500 1836.7702 10346.3092 6910.6973 85.6626 -67668.1850 -575.7728 0.0000 0.0000 21897.1020 -27167.4165 309.4390 -49064.5186 -26990.8614 310.2140 -162.3237 -152.5051 311346.7187 16.9643 17.0668 WRITING COORDINATES TO DCD FILE AT STEP 47280000 WRITING COORDINATES TO RESTART FILE AT STEP 47280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47280000 -89.9157 -169.877 259.009 -169.877 -221.971 335.909 259.009 335.909 448.187 GPRESSURE: 47280000 -37.0328 -117.986 343.599 -14.9028 -123.887 401.967 52.9785 246.123 402.804 PRESSAVG: 47280000 -33.0035 8.04852 53.7903 8.04852 17.6011 42.1838 53.7903 42.1838 -4.53999 GPRESSAVG: 47280000 -31.7394 7.49228 54.6244 7.27259 19.1768 42.6064 52.142 40.7373 -5.40007 TIMING: 47280000 CPU: 54771.5, 0.0089461/step Wall: 54771.5, 0.0089461/step, 6.75927 hours remaining, 3762.992188 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: 47280000 1925.1838 10232.6713 6898.1329 74.3273 -67747.1910 -465.7953 0.0000 0.0000 21939.3888 -27143.2821 310.0366 -49082.6709 -26970.2536 310.0479 45.4337 80.6280 313127.0112 -6.6474 -5.9875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47280000 PRESSURE: 47280500 421.875 -52.3255 283.06 -52.3255 -2.54444 -579.838 283.06 -579.838 -541.7 GPRESSURE: 47280500 367.323 -10.7353 107.945 -187.686 42.4554 -670.787 248.916 -515.07 -434.916 PRESSAVG: 47280500 -0.822989 -38.1857 30.2587 -38.1857 34.5274 5.35791 30.2587 5.35791 -20.394 GPRESSAVG: 47280500 -0.720654 -37.677 29.7128 -39.1585 34.4723 4.22403 31.1723 7.4837 -17.6971 TIMING: 47280500 CPU: 54775.9, 0.00887283/step Wall: 54775.9, 0.00887283/step, 6.70269 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47280500 1902.5830 10390.4598 6866.2009 79.3828 -67768.1880 -537.9148 0.0000 0.0000 22014.4365 -27053.0396 311.0971 -49067.4762 -26880.0703 311.1864 -40.7897 -8.3790 312442.8510 4.4368 5.3515 LDB: ============= START OF LOAD BALANCING ============== 54777.8 LDB: ============== END OF LOAD BALANCING =============== 54777.8 LDB: =============== DONE WITH MIGRATION ================ 54777.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54778.2 LDB: Largest compute 280 load 0.040470 is 13.4% of average load 0.301029 LDB: Average compute 0.011331 is 3.8% of average load 0.301029 LDB: TIME 54778.2 LOAD: AVG 0.301029 MAX 0.32041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54778.2 LOAD: AVG 0.301029 MAX 0.32041 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54778.2 LOAD: AVG 0.301029 MAX 0.31877 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54778.2 LDB: =============== DONE WITH MIGRATION ================ 54778.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47281000 -302.262 247.233 124.604 247.233 46.8136 -79.7999 124.604 -79.7999 505.641 GPRESSURE: 47281000 -193.782 138.297 288.962 392.577 -22.0369 -225.866 15.5947 -120.969 550.576 PRESSAVG: 47281000 11.3287 -13.037 -5.88147 -13.037 47.6118 -35.8372 -5.88147 -35.8372 -11.5197 GPRESSAVG: 47281000 11.2654 -12.5721 -4.08468 -12.1311 47.942 -36.9735 -9.69773 -36.8205 -12.6287 TIMING: 47281000 CPU: 54780.4, 0.00895669/step Wall: 54780.4, 0.00895669/step, 6.76479 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47281000 1904.0372 10378.7642 6939.8471 92.1036 -67953.1545 -341.5918 0.0000 0.0000 21764.9362 -27215.0581 307.5713 -48979.9943 -27054.2159 310.3590 83.3976 111.5858 311908.1582 15.8069 15.5262 PRESSURE: 47281500 -301.917 -286.527 -114.285 -286.527 181.655 -97.555 -114.285 -97.555 364.285 GPRESSURE: 47281500 -201.308 -319.022 -141.125 -353.798 220.377 -69.3479 -185.928 -16.202 306.674 PRESSAVG: 47281500 -44.1853 -51.9966 -20.0447 -51.9966 83.4987 17.9632 -20.0447 17.9632 -11.4244 GPRESSAVG: 47281500 -45.9199 -51.2708 -21.3145 -52.9163 82.555 19.7513 -21.0941 19.0289 -12.2612 TIMING: 47281500 CPU: 54784.8, 0.00891464/step Wall: 54784.8, 0.00891464/step, 6.73179 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47281500 1867.4926 10437.4815 6918.0093 88.1829 -67394.4639 -801.0988 0.0000 0.0000 21839.8563 -27044.5401 308.6300 -48884.3964 -26870.3336 310.9944 81.3411 108.5807 312033.5585 9.2963 8.1246 PRESSURE: 47282000 247.151 189.22 240.472 189.22 -289.753 -55.8876 240.472 -55.8876 -187.218 GPRESSURE: 47282000 254.34 73.1741 178.031 151.95 -204.354 -98.8456 317.409 -156.687 -158.722 PRESSAVG: 47282000 -8.06542 -94.8767 -34.247 -94.8767 24.5167 -5.2823 -34.247 -5.2823 -8.53001 GPRESSAVG: 47282000 -7.6441 -94.8403 -32.7296 -93.7249 23.7499 -6.10069 -34.0506 -3.9664 -8.7868 TIMING: 47282000 CPU: 54789.3, 0.00893564/step Wall: 54789.3, 0.00893564/step, 6.74641 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47282000 1850.6889 10472.9533 6848.4034 75.4416 -67832.7622 -529.5271 0.0000 0.0000 21908.4437 -27206.3583 309.5993 -49114.8020 -27036.0716 310.1317 -76.6068 -36.2454 311631.3196 2.6404 2.4397 LDB: ============= START OF LOAD BALANCING ============== 54792.1 LDB: ============== END OF LOAD BALANCING =============== 54792.1 LDB: =============== DONE WITH MIGRATION ================ 54792.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54792.5 LDB: Largest compute 280 load 0.039591 is 13.2% of average load 0.300004 LDB: Average compute 0.011327 is 3.8% of average load 0.300004 LDB: TIME 54792.5 LOAD: AVG 0.300004 MAX 0.321172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54792.5 LOAD: AVG 0.300004 MAX 0.321172 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54792.5 LOAD: AVG 0.300004 MAX 0.317553 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54792.5 LDB: =============== DONE WITH MIGRATION ================ 54792.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47282500 -827.192 -504.662 -254.28 -504.662 780.961 -68.0736 -254.28 -68.0736 -137.196 GPRESSURE: 47282500 -628.478 -432.226 -180.764 -481.015 585.21 -80.5301 -371.466 100.125 -165.49 PRESSAVG: 47282500 11.9642 12.0693 -53.9025 12.0693 31.5694 22.3174 -53.9025 22.3174 7.89153 GPRESSAVG: 47282500 12.9278 13.806 -54.0333 10.5333 31.4135 22.2405 -53.9648 20.8782 9.60232 TIMING: 47282500 CPU: 54793.8, 0.00894066/step Wall: 54793.8, 0.00894066/step, 6.74896 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47282500 1905.8317 10377.6946 6836.5833 82.3249 -67700.3242 -679.2107 0.0000 0.0000 21973.9531 -27203.1473 310.5250 -49177.1004 -27027.9977 310.2671 -61.1423 -69.5857 311102.1346 17.1417 17.9812 PRESSURE: 47283000 -773.653 -237.505 26.3045 -237.505 131.683 -604.199 26.3045 -604.199 584.867 GPRESSURE: 47283000 -784.937 -218.313 198.407 -389.238 235.084 -507.114 -31.9172 -480.353 571.721 PRESSAVG: 47283000 -17.0094 -31.4753 -0.456992 -31.4753 30.0646 2.31629 -0.456992 2.31629 -32.3026 GPRESSAVG: 47283000 -16.1696 -33.0784 0.998554 -30.4434 30.1711 0.759812 -1.95962 0.822409 -32.8093 TIMING: 47283000 CPU: 54798.2, 0.00886888/step Wall: 54798.2, 0.00886888/step, 6.69354 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47283000 1867.6232 10343.8663 6899.0832 81.6902 -67830.2462 -567.7027 0.0000 0.0000 22050.3360 -27155.3500 311.6044 -49205.6860 -26978.0722 310.0607 -19.0343 7.2892 311336.5795 -6.4158 -6.2693 PRESSURE: 47283500 407.579 389.482 -339.359 389.482 917.378 15.7593 -339.359 15.7593 562.565 GPRESSURE: 47283500 437.212 503.885 -70.8574 475.129 847.401 103.282 -241.414 9.08298 627.797 PRESSAVG: 47283500 -6.69919 -80.6134 -6.90002 -80.6134 -15.5297 5.08715 -6.90002 5.08715 13.4345 GPRESSAVG: 47283500 -7.34646 -78.4531 -9.04031 -83.2167 -15.507 4.96617 -6.56274 4.96149 13.9466 TIMING: 47283500 CPU: 54802.7, 0.00891106/step Wall: 54802.7, 0.00891106/step, 6.72414 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47283500 1848.3313 10406.2290 6866.4939 91.8118 -67872.5555 -421.4451 0.0000 0.0000 22063.2323 -27017.9022 311.7867 -49081.1345 -26843.8202 310.1616 629.1741 637.4699 311958.4416 -2.9315 -2.9690 LDB: ============= START OF LOAD BALANCING ============== 54806.4 LDB: ============== END OF LOAD BALANCING =============== 54806.4 LDB: =============== DONE WITH MIGRATION ================ 54806.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54806.7 LDB: Largest compute 280 load 0.041385 is 13.8% of average load 0.299686 LDB: Average compute 0.011331 is 3.8% of average load 0.299686 LDB: TIME 54806.7 LOAD: AVG 0.299686 MAX 0.321661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54806.7 LOAD: AVG 0.299686 MAX 0.321661 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54806.7 LOAD: AVG 0.299686 MAX 0.316413 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54806.7 LDB: =============== DONE WITH MIGRATION ================ 54806.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47284000 828.5 -141.05 393.068 -141.05 -134.681 62.0413 393.068 62.0413 -264.048 GPRESSURE: 47284000 683.018 -196.276 445.66 -168.803 26.7085 91.1584 321.519 93.7192 -247.959 PRESSAVG: 47284000 54.7392 -40.6624 28.9525 -40.6624 -15.607 28.2211 28.9525 28.2211 45.521 GPRESSAVG: 47284000 56.3485 -42.5238 31.0717 -39.0766 -14.8546 28.683 28.1803 29.7671 43.0498 TIMING: 47284000 CPU: 54807.1, 0.00890999/step Wall: 54807.1, 0.00890999/step, 6.72209 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47284000 1848.1819 10366.4504 6919.2155 75.8696 -67707.2165 -584.2824 0.0000 0.0000 21857.2034 -27224.5781 308.8752 -49081.7815 -27057.4362 310.3186 143.2568 153.9223 312172.7573 28.2177 28.1812 PRESSURE: 47284500 21.6669 -25.0508 179.827 -25.0508 361.726 -68.7684 179.827 -68.7684 346.771 GPRESSURE: 47284500 -70.5168 175.165 95.9522 -105.255 395.443 -53.3863 193.346 -49.2494 410.892 PRESSAVG: 47284500 33.1395 -52.2944 66.4515 -52.2944 -5.62238 40.0516 66.4515 40.0516 12.9646 GPRESSAVG: 47284500 30.0407 -49.6177 66.7668 -54.5487 -3.68062 41.5776 66.2967 36.2547 11.5777 TIMING: 47284500 CPU: 54811.6, 0.00888873/step Wall: 54811.6, 0.00888873/step, 6.70482 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47284500 1881.0694 10278.1346 6862.1840 83.6012 -67890.5091 -335.1886 0.0000 0.0000 21742.6063 -27378.1023 307.2557 -49120.7086 -27191.7676 310.3195 243.3882 245.2726 312671.4951 13.4939 12.6459 WRITING COORDINATES TO DCD FILE AT STEP 47285000 WRITING COORDINATES TO RESTART FILE AT STEP 47285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47285000 -16.4304 -110.124 242.216 -110.124 -207.456 -325.395 242.216 -325.395 -204.347 GPRESSURE: 47285000 -51.3381 -184.055 194.25 -101.099 -247.996 -342.248 250.49 -323.53 -69.0701 PRESSAVG: 47285000 66.881 -12.646 38.0507 -12.646 -38.3805 -26.3381 38.0507 -26.3381 -23.2948 GPRESSAVG: 47285000 68.3057 -14.4726 37.9966 -15.8409 -39.7886 -29.1389 39.5212 -24.0031 -23.0395 TIMING: 47285000 CPU: 54816, 0.00892453/step Wall: 54816, 0.00892453/step, 6.73058 hours remaining, 3762.992188 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: 47285000 1905.3061 10311.4798 6845.1610 87.7875 -67421.0013 -740.3704 0.0000 0.0000 22110.9039 -26900.7334 312.4603 -49011.6373 -26725.5047 309.6084 -142.7447 -122.8014 312066.7587 1.7352 1.8259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47285000 LDB: ============= START OF LOAD BALANCING ============== 54820.6 LDB: ============== END OF LOAD BALANCING =============== 54820.6 LDB: =============== DONE WITH MIGRATION ================ 54820.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54821 LDB: Largest compute 280 load 0.041293 is 13.7% of average load 0.300614 LDB: Average compute 0.011318 is 3.8% of average load 0.300614 LDB: TIME 54821 LOAD: AVG 0.300614 MAX 0.327629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54821 LOAD: AVG 0.300614 MAX 0.327629 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54821 LOAD: AVG 0.300614 MAX 0.318374 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54821 LDB: =============== DONE WITH MIGRATION ================ 54821 Info: useSync: 1 useProxySync: 0 PRESSURE: 47285500 -1.50753 -251.513 -34.2363 -251.513 481.826 -123.213 -34.2363 -123.213 -249.64 GPRESSURE: 47285500 72.9939 -98.88 174.398 -318.345 382.55 -34.6256 -52.2088 -41.9944 -231.224 PRESSAVG: 47285500 5.71129 -22.4729 0.617265 -22.4729 -79.402 38.2436 0.617266 38.2436 25.7592 GPRESSAVG: 47285500 6.04337 -20.4316 -0.302674 -21.176 -80.7806 38.5044 0.261507 38.3374 24.5398 TIMING: 47285500 CPU: 54820.5, 0.0089306/step Wall: 54820.5, 0.0089306/step, 6.73392 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47285500 1857.8871 10441.3583 6926.4296 99.8793 -67504.6851 -713.3157 0.0000 0.0000 22148.2090 -26744.2375 312.9875 -48892.4465 -26577.3613 311.2546 76.8928 74.7734 311089.1241 -15.9771 -16.7325 PRESSURE: 47286000 44.1583 -181.82 -305.832 -181.82 -337.627 -317.034 -305.832 -317.034 143.545 GPRESSURE: 47286000 -52.6617 -199.26 -175.226 -178.585 -219.928 -388.828 -304.38 -146.95 169.601 PRESSAVG: 47286000 22.1238 -47.2652 6.63394 -47.2652 -52.6308 -14.8413 6.63394 -14.8413 -10.7427 GPRESSAVG: 47286000 23.828 -47.2357 6.16232 -49.3181 -53.6255 -14.3168 7.35612 -14.789 -11.0845 TIMING: 47286000 CPU: 54824.9, 0.00883075/step Wall: 54824.9, 0.00883075/step, 6.6574 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47286000 1846.8713 10447.2077 6897.6155 79.5459 -67592.9788 -620.2729 0.0000 0.0000 22077.7914 -26864.2199 311.9924 -48942.0113 -26685.7866 312.3729 -49.9746 -34.3296 313052.4159 -13.7499 -13.6273 PRESSURE: 47286500 -884.994 303.588 -320.809 303.588 -88.4834 37.0505 -320.809 37.0505 297.382 GPRESSURE: 47286500 -810.42 289.753 -84.663 267.138 -172.644 -1.85142 -111.829 119.582 409.759 PRESSAVG: 47286500 51.3419 -78.2053 21.4794 -78.2053 -30.3613 -39.3029 21.4794 -39.3029 -7.4821 GPRESSAVG: 47286500 50.7561 -78.7114 21.4207 -75.6497 -30.1432 -41.2047 24.5958 -38.703 -6.11214 TIMING: 47286500 CPU: 54829.3, 0.00887671/step Wall: 54829.3, 0.00887671/step, 6.69082 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47286500 1866.5094 10386.9537 6956.0952 80.2590 -67521.3136 -653.8308 0.0000 0.0000 22077.4336 -26807.8936 311.9874 -48885.3271 -26631.8531 311.1973 -225.3651 -191.1013 311683.5621 4.4995 4.8336 LDB: ============= START OF LOAD BALANCING ============== 54834.9 LDB: ============== END OF LOAD BALANCING =============== 54834.9 LDB: =============== DONE WITH MIGRATION ================ 54834.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54835.2 LDB: Largest compute 280 load 0.040157 is 13.3% of average load 0.301731 LDB: Average compute 0.011363 is 3.8% of average load 0.301731 LDB: TIME 54835.2 LOAD: AVG 0.301731 MAX 0.336534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54835.2 LOAD: AVG 0.301731 MAX 0.336534 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54835.2 LOAD: AVG 0.301731 MAX 0.319059 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54835.2 LDB: =============== DONE WITH MIGRATION ================ 54835.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47287000 56.9611 12.9706 210.866 12.9706 -71.1776 -319.853 210.866 -319.853 246.296 GPRESSURE: 47287000 -31.2199 105.149 284.476 -118.203 -13.2611 -233.045 182.259 -358.623 373.912 PRESSAVG: 47287000 -40.6701 -67.7682 22.4836 -67.7682 8.17173 44.3848 22.4836 44.3848 -29.8295 GPRESSAVG: 47287000 -40.5072 -68.8367 20.5456 -67.4002 6.78779 45.9728 24.7271 43.3882 -29.099 TIMING: 47287000 CPU: 54833.8, 0.00897317/step Wall: 54833.8, 0.00897317/step, 6.76228 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47287000 1802.4498 10371.9337 6958.6783 83.5534 -67575.5105 -763.9464 0.0000 0.0000 21977.1167 -27145.7250 310.5697 -49122.8417 -26960.0133 311.0375 77.3600 109.8104 312100.4450 -20.7760 -20.9395 PRESSURE: 47287500 -305.182 163.131 149.056 163.131 -411.36 10.6663 149.056 10.6663 320.814 GPRESSURE: 47287500 -231.343 173.19 103.963 319.242 -298.072 -69.3515 -196.825 -79.7838 154.935 PRESSAVG: 47287500 3.72253 -49.6852 -4.44024 -49.6852 -30.0445 -3.09205 -4.44024 -3.09205 17.8569 GPRESSAVG: 47287500 1.99874 -50.23 -4.39137 -49.1081 -28.5412 -4.90223 -4.49203 -3.97828 17.8417 TIMING: 47287500 CPU: 54838.3, 0.00889771/step Wall: 54838.3, 0.00889771/step, 6.70418 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47287500 1913.2226 10384.7049 6906.5652 87.3225 -67853.0426 -594.8857 0.0000 0.0000 21858.6874 -27297.4257 308.8961 -49156.1132 -27128.0903 309.6741 -131.9093 -124.8268 311892.0617 -2.8217 -2.9003 PRESSURE: 47288000 -406.425 -54.9305 46.4324 -54.9305 -276.04 343.205 46.4324 343.205 28.3529 GPRESSURE: 47288000 -426.653 62.0432 159.462 -113.5 -215.994 152.463 44.6933 309.532 31.1613 PRESSAVG: 47288000 3.50949 -67.5928 -33.6317 -67.5928 54.5091 -32.7188 -33.6317 -32.7188 -3.12069 GPRESSAVG: 47288000 5.6141 -68.4846 -33.7841 -68.2142 54.1278 -31.4395 -33.4054 -33.0747 -2.21123 TIMING: 47288000 CPU: 54842.8, 0.00899328/step Wall: 54842.8, 0.00899328/step, 6.77494 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47288000 1916.5694 10433.1384 6884.0393 78.4342 -67546.0560 -745.2316 0.0000 0.0000 21860.2918 -27118.8145 308.9188 -48979.1063 -26943.8710 309.3237 -218.0376 -203.8285 313269.6256 18.2993 19.1769 PRESSURE: 47288500 177.676 -293.732 253.071 -293.732 -75.3455 85.2753 253.071 85.2753 -949.259 GPRESSURE: 47288500 119.686 -479.514 218.653 -273.903 -145.986 144.195 393.601 34.0415 -789.82 PRESSAVG: 47288500 -21.6342 -72.7273 2.18453 -72.7273 2.29831 0.451577 2.18453 0.451577 -33.2802 GPRESSAVG: 47288500 -22.8813 -71.2928 0.511708 -74.6203 2.81637 1.41916 2.8909 1.08018 -31.2724 TIMING: 47288500 CPU: 54847.3, 0.00897762/step Wall: 54847.3, 0.00897762/step, 6.7619 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47288500 1927.8134 10289.0505 6856.5606 80.4546 -67805.8217 -459.7147 0.0000 0.0000 21698.5461 -27413.1112 306.6331 -49111.6573 -27235.9687 309.1742 -282.3094 -272.0398 311761.9569 -17.5387 -17.1124 LDB: ============= START OF LOAD BALANCING ============== 54849.2 LDB: ============== END OF LOAD BALANCING =============== 54849.2 LDB: =============== DONE WITH MIGRATION ================ 54849.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54849.6 LDB: Largest compute 280 load 0.044648 is 14.9% of average load 0.299451 LDB: Average compute 0.011324 is 3.8% of average load 0.299451 LDB: TIME 54849.6 LOAD: AVG 0.299451 MAX 0.319808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54849.6 LOAD: AVG 0.299451 MAX 0.319808 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54849.6 LOAD: AVG 0.299451 MAX 0.317368 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54849.6 LDB: =============== DONE WITH MIGRATION ================ 54849.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47289000 -54.5495 60.4315 -166.889 60.4315 -235.082 530.629 -166.889 530.629 61.2513 GPRESSURE: 47289000 -60.0452 -32.9146 -294.265 124.437 -88.8876 475.396 -90.4547 323.629 -61.1773 PRESSAVG: 47289000 36.1154 -69.1116 32.6233 -69.1116 -43.6568 9.33492 32.6233 9.33492 -0.695716 GPRESSAVG: 47289000 37.5807 -70.2211 31.1422 -68.6273 -43.431 11.1162 32.4932 8.92551 -1.07894 TIMING: 47289000 CPU: 54851.7, 0.00892352/step Wall: 54851.7, 0.00892352/step, 6.71991 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47289000 1828.2036 10429.7660 6891.0937 77.1981 -67962.1647 -462.8445 0.0000 0.0000 21849.0569 -27349.6908 308.7601 -49198.7477 -27192.5290 308.2843 -76.1268 -70.0367 312190.0906 -2.7457 -2.3098 PRESSURE: 47289500 173.717 178.679 399.525 178.679 -112.905 76.589 399.525 76.589 309.178 GPRESSURE: 47289500 205.769 149.681 368.081 144.155 -101.527 176.525 226.81 181.917 395.026 PRESSAVG: 47289500 9.63615 20.1778 69.1626 20.1778 -46.6851 3.3622 69.1626 3.3622 13.7482 GPRESSAVG: 47289500 9.84324 21.5203 68.9838 18.4421 -48.1714 5.49798 67.9275 3.251 13.8368 TIMING: 47289500 CPU: 54856.2, 0.00898651/step Wall: 54856.2, 0.00898651/step, 6.7661 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47289500 1885.8094 10363.0250 6905.5247 76.6321 -67723.1646 -533.2657 0.0000 0.0000 21908.6933 -27116.7457 309.6028 -49025.4390 -26948.4550 309.4770 123.3301 166.4225 312283.2472 -7.7669 -8.1638 WRITING COORDINATES TO DCD FILE AT STEP 47290000 WRITING COORDINATES TO RESTART FILE AT STEP 47290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47290000 730.146 -48.6507 380.793 -48.6507 293.19 -185.631 380.793 -185.631 390.376 GPRESSURE: 47290000 782.812 49.622 557.477 -19.8706 314.857 24.6076 317.654 -267.71 415.174 PRESSAVG: 47290000 17.578 -20.0279 24.7604 -20.0279 -19.7556 28.0522 24.7604 28.0522 15.788 GPRESSAVG: 47290000 16.7605 -20.7013 24.8106 -20.9451 -17.0446 27.3246 24.8215 28.1004 13.8404 TIMING: 47290000 CPU: 54860.7, 0.0090164/step Wall: 54860.7, 0.0090164/step, 6.78735 hours remaining, 3762.992188 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: 47290000 1881.5931 10476.9664 6933.1371 84.7390 -67858.3415 -369.8742 0.0000 0.0000 22147.9083 -26703.8719 312.9833 -48851.7802 -26540.7867 311.1779 471.2375 504.2814 311236.0138 4.5368 4.5188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47290000 LDB: ============= START OF LOAD BALANCING ============== 54863.6 LDB: ============== END OF LOAD BALANCING =============== 54863.6 LDB: =============== DONE WITH MIGRATION ================ 54863.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54863.9 LDB: Largest compute 280 load 0.043700 is 14.5% of average load 0.300419 LDB: Average compute 0.011289 is 3.8% of average load 0.300419 LDB: TIME 54863.9 LOAD: AVG 0.300419 MAX 0.329466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54863.9 LOAD: AVG 0.300419 MAX 0.329466 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54863.9 LOAD: AVG 0.300419 MAX 0.318273 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54863.9 LDB: =============== DONE WITH MIGRATION ================ 54863.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47290500 -179.349 -285.579 156.685 -285.579 -230.983 -97.5438 156.685 -97.5438 4.17885 GPRESSURE: 47290500 -233.916 -264.782 107.364 -16.2721 -98.8061 -149.32 -29.9445 6.36178 15.0187 PRESSAVG: 47290500 16.7504 -11.0127 32.6918 -11.0127 -30.702 0.878484 32.6918 0.878485 -10.9727 GPRESSAVG: 47290500 16.428 -10.9548 34.0944 -12.9379 -30.1227 1.20464 34.7191 1.22417 -10.2413 TIMING: 47290500 CPU: 54865.2, 0.00900076/step Wall: 54865.2, 0.00900076/step, 6.77432 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47290500 1891.1002 10416.7692 6884.6710 72.4414 -67506.2555 -549.1026 0.0000 0.0000 22195.9726 -26594.4037 313.6625 -48790.3763 -26408.8050 313.0845 -135.3841 -105.9013 312408.1953 -8.3081 -7.9787 PRESSURE: 47291000 820.79 -494.133 -326.167 -494.133 96.8869 -453.125 -326.167 -453.125 315.503 GPRESSURE: 47291000 813.434 -312.592 -225.909 -196.818 204.644 -250.471 -393.37 -276.644 281.797 PRESSAVG: 47291000 -44.4858 -43.7103 20.2242 -43.7103 32.3682 50.7609 20.2242 50.7609 -6.71716 GPRESSAVG: 47291000 -46.4185 -43.5504 19.3339 -44.9119 31.5772 51.6534 20.4069 51.4679 -7.15001 TIMING: 47291000 CPU: 54869.7, 0.00892646/step Wall: 54869.7, 0.00892646/step, 6.71716 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47291000 1813.4816 10397.1745 6903.9386 81.6063 -67686.2647 -536.4177 0.0000 0.0000 22076.0059 -26950.4755 311.9672 -49026.4814 -26785.3509 312.0779 411.0599 433.2914 312991.4777 -6.2783 -7.3304 PRESSURE: 47291500 177.79 -101.727 -226.48 -101.727 772.02 -129.869 -226.48 -129.869 -32.137 GPRESSURE: 47291500 325.016 -117.776 -240.884 -84.9479 682.057 -188.912 -74.719 -137.818 -55.5882 PRESSAVG: 47291500 -19.0833 -5.13869 -6.38377 -5.13869 -32.3034 -82.8913 -6.38377 -82.8913 56.5026 GPRESSAVG: 47291500 -17.772 -5.70229 -6.61227 -6.52095 -32.4844 -83.9852 -6.18693 -82.2192 56.4939 TIMING: 47291500 CPU: 54874.2, 0.00894415/step Wall: 54874.2, 0.00894415/step, 6.72923 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47291500 1815.7214 10404.0684 6841.0199 72.2692 -67838.1324 -369.9191 0.0000 0.0000 21949.1111 -27125.8615 310.1740 -49074.9726 -26964.0445 310.5374 305.8910 317.1617 311009.9363 1.7053 2.0792 LDB: ============= START OF LOAD BALANCING ============== 54877.9 LDB: ============== END OF LOAD BALANCING =============== 54877.9 LDB: =============== DONE WITH MIGRATION ================ 54877.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54878.2 LDB: Largest compute 280 load 0.042608 is 14.2% of average load 0.300818 LDB: Average compute 0.011322 is 3.8% of average load 0.300818 LDB: TIME 54878.2 LOAD: AVG 0.300818 MAX 0.332928 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54878.2 LOAD: AVG 0.300818 MAX 0.332928 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54878.2 LOAD: AVG 0.300818 MAX 0.318781 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54878.2 LDB: =============== DONE WITH MIGRATION ================ 54878.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47292000 111.517 -118.659 -83.4035 -118.659 -289.718 -342.492 -83.4035 -342.492 -143.878 GPRESSURE: 47292000 34.078 -336.189 154.565 -293.335 -214.25 -323.774 -544.605 -468.449 -65.791 PRESSAVG: 47292000 3.03651 -6.66724 -8.41081 -6.66724 -9.5384 -29.8154 -8.41081 -29.8154 10.7129 GPRESSAVG: 47292000 2.78749 -8.29444 -8.79744 -7.45631 -9.12126 -28.3821 -8.16075 -29.5793 12.2574 TIMING: 47292000 CPU: 54878.6, 0.00890692/step Wall: 54878.6, 0.00890692/step, 6.69998 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47292000 1884.5498 10307.5743 6899.0347 89.6206 -67594.4313 -650.8180 0.0000 0.0000 22051.5195 -27012.9504 311.6212 -49064.4699 -26842.5292 310.4750 -107.3596 -81.9877 311181.9824 1.4037 1.9745 PRESSURE: 47292500 -115.869 -274.616 -196.558 -274.616 -446.964 235.322 -196.558 235.322 -225.592 GPRESSURE: 47292500 -142.584 -44.3924 -81.7623 -144.011 -494.793 147.808 -257.325 199.322 -59.2489 PRESSAVG: 47292500 8.73207 18.9153 -22.2183 18.9153 -48.4428 2.25573 -22.2183 2.25573 -10.1171 GPRESSAVG: 47292500 6.60136 19.5426 -21.0943 19.0911 -48.8618 1.43431 -23.7689 0.3241 -9.20353 TIMING: 47292500 CPU: 54883, 0.00887588/step Wall: 54883, 0.00887588/step, 6.6754 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47292500 1906.8162 10345.8783 6954.8740 87.2937 -67542.3090 -757.2138 0.0000 0.0000 22121.0545 -26883.6061 312.6038 -49004.6606 -26710.1213 311.7438 -262.8081 -232.2087 311927.2746 -16.6093 -17.1547 PRESSURE: 47293000 -440.26 -160.012 -111.668 -160.012 -113.986 48.602 -111.668 48.602 315.142 GPRESSURE: 47293000 -453.635 27.8691 -65.7792 -339.171 -2.73012 245.628 73.5004 -118.212 303.774 PRESSAVG: 47293000 23.5668 5.24953 -18.8412 5.24953 -50.4721 -30.1733 -18.8412 -30.1733 13.0768 GPRESSAVG: 47293000 23.2507 5.15106 -18.8769 4.18932 -50.0297 -28.9237 -15.4047 -29.2878 12.6909 TIMING: 47293000 CPU: 54887.5, 0.00891819/step Wall: 54887.5, 0.00891819/step, 6.70598 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47293000 1820.5326 10377.3300 6902.9235 80.9723 -67565.8652 -632.4805 0.0000 0.0000 21903.6344 -27112.9529 309.5313 -49016.5873 -26936.0837 311.1466 -79.7013 -50.8638 311908.4547 -4.6095 -4.6960 LDB: ============= START OF LOAD BALANCING ============== 54892.1 LDB: ============== END OF LOAD BALANCING =============== 54892.1 LDB: =============== DONE WITH MIGRATION ================ 54892.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54892.5 LDB: Largest compute 280 load 0.043791 is 14.5% of average load 0.301993 LDB: Average compute 0.011366 is 3.8% of average load 0.301993 LDB: TIME 54892.5 LOAD: AVG 0.301993 MAX 0.327507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54892.5 LOAD: AVG 0.301993 MAX 0.327507 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54892.5 LOAD: AVG 0.301993 MAX 0.319599 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54892.5 LDB: =============== DONE WITH MIGRATION ================ 54892.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47293500 -154.402 -164.672 -171.552 -164.672 197.165 -317.578 -171.552 -317.578 -168.28 GPRESSURE: 47293500 -80.9426 -215.021 -275.453 -130.297 224.646 -279.224 -30.1039 -280.421 -242.571 PRESSAVG: 47293500 -54.7817 32.8715 17.4548 32.8715 12.1447 -10.2653 17.4548 -10.2653 -11.4979 GPRESSAVG: 47293500 -56.0493 31.324 16.0191 32.2661 13.9813 -9.53011 17.25 -11.4795 -11.2018 TIMING: 47293500 CPU: 54892, 0.00892878/step Wall: 54892, 0.00892878/step, 6.71271 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47293500 1895.5846 10295.5573 6904.0416 81.0299 -67716.7796 -619.8300 0.0000 0.0000 21856.7037 -27303.6925 308.8681 -49160.3962 -27137.6212 309.6613 -41.8390 -32.9557 311665.1504 -18.0450 -17.7566 PRESSURE: 47294000 -456.633 -94.0969 141.404 -94.0969 -59.3025 -205.854 141.404 -205.854 -252.83 GPRESSURE: 47294000 -201.701 -242.481 181.964 136.321 -95.0138 -154.938 67.4784 -145.069 -393.711 PRESSAVG: 47294000 -48.2156 -13.0724 -0.0798145 -13.0724 -17.0917 -44.0601 -0.0798145 -44.0601 -7.54293 GPRESSAVG: 47294000 -47.5009 -10.9472 -1.84101 -14.89 -15.2342 -45.8686 -0.597609 -45.7133 -9.04539 TIMING: 47294000 CPU: 54896.4, 0.00895955/step Wall: 54896.4, 0.00895955/step, 6.7346 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47294000 1823.3497 10332.9627 6849.3193 91.1147 -67799.2332 -547.4519 0.0000 0.0000 21945.4058 -27304.5330 310.1216 -49249.9388 -27127.6889 310.3413 -256.2551 -230.1417 311204.3953 -24.2834 -23.9268 PRESSURE: 47294500 144.465 193.755 91.9688 193.755 -2.85842 -449.412 91.9688 -449.412 575.538 GPRESSURE: 47294500 247.828 94.6961 42.8849 223.805 -84.1987 -407.922 16.9229 -450.693 611.307 PRESSAVG: 47294500 42.2698 -12.6939 46.2559 -12.6939 44.8595 -29.8298 46.2559 -29.8298 -4.91375 GPRESSAVG: 47294500 42.365 -12.8544 46.121 -11.644 41.0497 -29.8018 46.7749 -27.5163 -3.17384 TIMING: 47294500 CPU: 54900.9, 0.00894429/step Wall: 54900.9, 0.00894429/step, 6.72189 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47294500 1843.9966 10283.5880 6889.0856 77.3462 -67582.7395 -706.5232 0.0000 0.0000 21840.6246 -27354.6216 308.6409 -49195.2462 -27181.7671 310.0145 239.0481 258.3120 311308.0914 27.4052 26.7470 LDB: ============= START OF LOAD BALANCING ============== 54906.4 LDB: ============== END OF LOAD BALANCING =============== 54906.4 LDB: =============== DONE WITH MIGRATION ================ 54906.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54906.8 LDB: Largest compute 280 load 0.042219 is 14.1% of average load 0.299841 LDB: Average compute 0.011356 is 3.8% of average load 0.299841 LDB: TIME 54906.8 LOAD: AVG 0.299841 MAX 0.326003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54906.8 LOAD: AVG 0.299841 MAX 0.326003 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54906.8 LOAD: AVG 0.299841 MAX 0.317816 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54906.8 LDB: =============== DONE WITH MIGRATION ================ 54906.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47295000 WRITING COORDINATES TO RESTART FILE AT STEP 47295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47295000 -687.086 38.8434 -364.498 38.8434 -398.061 -28.9237 -364.498 -28.9237 -443.056 GPRESSURE: 47295000 -678.542 -117.01 -263.401 -66.6957 -405.684 -17.8971 -169.663 -187.157 -408.189 PRESSAVG: 47295000 31.2996 -26.3148 34.9903 -26.3148 -14.2552 42.1231 34.9903 42.1231 25.7503 GPRESSAVG: 47295000 31.1649 -25.4449 34.8697 -27.8528 -12.809 41.4506 36.7592 40.3787 25.5307 TIMING: 47295000 CPU: 54905.4, 0.00902361/step Wall: 54905.4, 0.00902361/step, 6.78024 hours remaining, 3762.992188 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: 47295000 1862.5013 10402.5231 6865.3152 87.0923 -67466.7107 -844.8909 0.0000 0.0000 21899.6684 -27194.5012 309.4753 -49094.1696 -27014.2205 309.4359 -509.4010 -497.4714 310850.2380 14.2649 14.6289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47295000 PRESSURE: 47295500 114.4 184.63 143.326 184.63 -486.451 -183.264 143.326 -183.264 7.27553 GPRESSURE: 47295500 236.173 114.981 240.819 181.528 -468.528 -202.429 159.576 -222.571 -19.0199 PRESSAVG: 47295500 83.4879 4.25199 40.7315 4.25199 -78.9638 -29.2372 40.7315 -29.2372 22.446 GPRESSAVG: 47295500 82.8868 5.23753 41.8958 6.00714 -78.6728 -28.4241 42.3544 -29.643 20.2942 TIMING: 47295500 CPU: 54910, 0.00904327/step Wall: 54910, 0.00904326/step, 6.79375 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47295500 1880.3704 10364.2199 6852.5172 81.9341 -67881.6662 -534.6526 0.0000 0.0000 22073.7462 -27163.5311 311.9353 -49237.2773 -26986.3574 310.6964 -121.5920 -83.7919 310239.7420 8.9900 8.1694 PRESSURE: 47296000 255.781 -244.716 -50.6915 -244.716 -182.178 337.261 -50.6915 337.261 720.217 GPRESSURE: 47296000 306.854 -114.928 124.402 -124.371 -70.0583 293.613 8.48717 357.501 643.487 PRESSAVG: 47296000 90.3094 14.0951 10.2557 14.0951 -89.8743 80.5949 10.2557 80.5949 -16.8467 GPRESSAVG: 47296000 88.3762 14.0077 9.07253 13.7977 -91.0608 79.7324 10.2382 81.1239 -16.1695 TIMING: 47296000 CPU: 54914.4, 0.00891215/step Wall: 54914.4, 0.00891215/step, 6.69402 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47296000 1816.2949 10190.8562 6878.8790 78.3546 -67733.7766 -737.0926 0.0000 0.0000 22032.0100 -27474.4744 311.3455 -49506.4845 -27291.8149 309.2935 264.6069 293.4275 310449.8815 -5.4705 -6.2847 PRESSURE: 47296500 -295.338 -29.5805 -250.65 -29.5805 -372.391 -190.995 -250.65 -190.995 -661.726 GPRESSURE: 47296500 -256.006 95.0734 -72.0794 -87.4022 -353.632 -27.2612 -219.62 -233.734 -657.68 PRESSAVG: 47296500 127.075 1.68694 -22.4373 1.68694 -91.9097 16.6378 -22.4373 16.6378 -7.26864 GPRESSAVG: 47296500 125.672 1.989 -24.4209 1.20368 -94.3265 15.5395 -25.4533 18.6194 -7.85258 TIMING: 47296500 CPU: 54918.9, 0.00890137/step Wall: 54918.9, 0.00890137/step, 6.68468 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47296500 1886.4694 10350.4756 6893.9968 73.5063 -67706.6514 -697.6448 0.0000 0.0000 22022.6760 -27177.1720 311.2136 -49199.8480 -27011.4323 309.0089 -443.1518 -422.4393 311722.7635 9.2989 7.8308 LDB: ============= START OF LOAD BALANCING ============== 54920.8 LDB: ============== END OF LOAD BALANCING =============== 54920.8 LDB: =============== DONE WITH MIGRATION ================ 54920.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54921.2 LDB: Largest compute 121 load 0.039852 is 13.3% of average load 0.299754 LDB: Average compute 0.011325 is 3.8% of average load 0.299754 LDB: TIME 54921.2 LOAD: AVG 0.299754 MAX 0.322941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54921.2 LOAD: AVG 0.299754 MAX 0.322941 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54921.2 LOAD: AVG 0.299754 MAX 0.3172 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54921.2 LDB: =============== DONE WITH MIGRATION ================ 54921.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47297000 260.726 139.536 201.77 139.536 6.61845 43.2798 201.77 43.2798 103.102 GPRESSURE: 47297000 419.025 130.478 200.57 339.167 -62.4385 -190.055 196.366 -74.547 7.74717 PRESSAVG: 47297000 19.3727 51.2423 42.681 51.2423 -68.4124 -22.3525 42.681 -22.3525 -12.5607 GPRESSAVG: 47297000 18.7794 51.487 44.3121 54.3992 -66.7344 -22.4269 41.509 -23.7131 -12.9291 TIMING: 47297000 CPU: 54923.3, 0.00894622/step Wall: 54923.3, 0.00894622/step, 6.71712 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47297000 1876.5857 10269.5057 6910.0963 80.9349 -67795.0635 -468.3115 0.0000 0.0000 21737.4664 -27388.7860 307.1831 -49126.2525 -27219.3925 308.7601 123.4822 121.4446 312827.6361 -20.5335 -20.2947 PRESSURE: 47297500 133.277 -47.9072 178.321 -47.9072 443.618 -47.3791 178.321 -47.3791 -70.615 GPRESSURE: 47297500 184.299 -31.6559 196.81 -94.2697 408.047 30.7411 134.659 -87.6134 -28.0581 PRESSAVG: 47297500 20.2164 31.8098 -2.32043 31.8098 -10.2129 0.905288 -2.32043 0.905288 11.6578 GPRESSAVG: 47297500 18.3667 32.505 -3.15718 29.9892 -8.25789 3.64138 0.412312 -1.09502 14.4648 TIMING: 47297500 CPU: 54927.8, 0.00895524/step Wall: 54927.8, 0.00895524/step, 6.72265 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47297500 1894.2411 10354.0732 6944.5635 96.3263 -67545.1155 -594.9829 0.0000 0.0000 21904.8960 -26945.9983 309.5491 -48850.8943 -26778.7077 309.7132 168.7599 188.0959 311813.4543 7.2205 8.1912 PRESSURE: 47298000 457.765 128.127 -248.521 128.127 136.637 -535.678 -248.521 -535.678 -163.01 GPRESSURE: 47298000 319.308 270.695 -106.338 44.0207 213.276 -504.423 -387.26 -333.73 -106.17 PRESSAVG: 47298000 49.2613 24.5798 -8.16955 24.5798 -25.9326 33.902 -8.16955 33.902 20.991 GPRESSAVG: 47298000 49.3556 24.8829 -8.59117 24.6506 -26.8871 34.1715 -9.97533 34.2978 19.9014 TIMING: 47298000 CPU: 54932.3, 0.00896564/step Wall: 54932.3, 0.00896564/step, 6.72921 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47298000 1811.8178 10461.6587 6899.8636 93.1751 -67797.9930 -506.4596 0.0000 0.0000 22006.1220 -27031.8153 310.9796 -49037.9373 -26871.8180 310.3763 143.7973 142.1378 310642.9312 14.7732 14.1233 LDB: ============= START OF LOAD BALANCING ============== 54935.1 LDB: ============== END OF LOAD BALANCING =============== 54935.1 LDB: =============== DONE WITH MIGRATION ================ 54935.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54935.5 LDB: Largest compute 280 load 0.040023 is 13.3% of average load 0.299999 LDB: Average compute 0.011344 is 3.8% of average load 0.299999 LDB: TIME 54935.5 LOAD: AVG 0.299999 MAX 0.325439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54935.5 LOAD: AVG 0.299999 MAX 0.325439 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54935.5 LOAD: AVG 0.299999 MAX 0.317583 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54935.5 LDB: =============== DONE WITH MIGRATION ================ 54935.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47298500 -27.425 249.695 -357.667 249.695 -436.421 -160.002 -357.667 -160.002 -566.886 GPRESSURE: 47298500 144.453 103.994 -282.519 286.892 -485.73 -235.365 -233.339 -135.943 -639.797 PRESSAVG: 47298500 -8.74737 59.2717 -54.7106 59.2717 36.2994 23.6544 -54.7106 23.6544 -0.211727 GPRESSAVG: 47298500 -7.43885 57.5152 -55.6694 59.7271 35.6991 24.5594 -50.608 23.8663 -0.449688 TIMING: 47298500 CPU: 54936.8, 0.00892561/step Wall: 54936.8, 0.00892561/step, 6.69793 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47298500 1864.1513 10310.0639 6886.8350 75.7916 -67547.2141 -677.0372 0.0000 0.0000 21909.5650 -27177.8446 309.6151 -49087.4096 -27004.7110 309.9896 -343.5773 -327.0248 310763.7471 9.1134 9.2702 PRESSURE: 47299000 102.677 -577.758 -521.878 -577.758 -123.688 674.777 -521.878 674.777 21.1453 GPRESSURE: 47299000 57.4225 -491.879 -437.922 -330.791 -72.1001 718.467 -563.283 532.876 30.2491 PRESSAVG: 47299000 21.1308 38.9667 -6.0655 38.9667 -37.4935 -0.599821 -6.0655 -0.599821 -5.84851 GPRESSAVG: 47299000 22.889 39.5946 -4.3326 38.5312 -37.3256 0.526695 -6.24332 -3.06622 -6.19507 TIMING: 47299000 CPU: 54941.2, 0.00894487/step Wall: 54941.2, 0.00894487/step, 6.71114 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47299000 1855.3450 10414.6927 6923.9964 95.7674 -67709.7187 -477.9420 0.0000 0.0000 21929.9920 -26967.8673 309.9038 -48897.8593 -26804.2358 310.3975 0.0445 5.1905 312031.7502 -7.4037 -6.8772 PRESSURE: 47299500 -283.822 237.144 209.793 237.144 364.865 13.7189 209.793 13.7189 -234.167 GPRESSURE: 47299500 -118.868 199.526 260.757 -18.1125 234.78 28.8106 64.4956 -53.5791 -218.103 PRESSAVG: 47299500 -40.2643 -16.0253 -20.2574 -16.0253 23.2673 7.08514 -20.2574 7.08514 -15.663 GPRESSAVG: 47299500 -42.0884 -16.6035 -20.9651 -17.5254 21.9932 8.93476 -21.2707 6.71842 -14.9635 TIMING: 47299500 CPU: 54945.7, 0.00893673/step Wall: 54945.7, 0.00893673/step, 6.70379 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47299500 1897.0456 10433.2181 6848.0403 85.3735 -67630.7278 -629.5051 0.0000 0.0000 21722.7989 -27273.7565 306.9758 -48996.5554 -27111.5107 309.0459 -51.0413 -34.0638 312520.7365 -10.8867 -11.6863 LDB: ============= START OF LOAD BALANCING ============== 54949.4 LDB: ============== END OF LOAD BALANCING =============== 54949.4 LDB: =============== DONE WITH MIGRATION ================ 54949.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54949.8 LDB: Largest compute 121 load 0.040202 is 13.3% of average load 0.301591 LDB: Average compute 0.011333 is 3.8% of average load 0.301591 LDB: TIME 54949.8 LOAD: AVG 0.301591 MAX 0.324588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54949.8 LOAD: AVG 0.301591 MAX 0.324588 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54949.8 LOAD: AVG 0.301591 MAX 0.319457 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54949.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 54949.8 WRITING COORDINATES TO DCD FILE AT STEP 47300000 WRITING COORDINATES TO RESTART FILE AT STEP 47300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47300000 683.456 278.17 160.794 278.17 -712.794 -242.046 160.794 -242.046 425.432 GPRESSURE: 47300000 601.207 10.1657 63.2903 90.6448 -550.644 -309.51 29.2047 -118.184 378.159 PRESSAVG: 47300000 41.6007 -14.2247 -79.4414 -14.2247 55.4826 -55.5942 -79.4414 -55.5942 7.84856 GPRESSAVG: 47300000 41.0539 -15.9832 -79.453 -14.9385 55.3371 -56.216 -80.0675 -53.7614 7.70092 TIMING: 47300000 CPU: 54950.2, 0.00895361/step Wall: 54950.2, 0.0089536/step, 6.7152 hours remaining, 3762.992188 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: 47300000 1807.8764 10376.6900 6880.2685 88.9735 -67584.9393 -638.8570 0.0000 0.0000 21969.5858 -27100.4021 310.4633 -49069.9879 -26940.1454 309.2365 132.0311 142.9074 312217.4200 34.9773 34.6973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47300000 PRESSURE: 47300500 -141.918 304.652 274.38 304.652 -131.778 9.45753 274.38 9.45753 -254.865 GPRESSURE: 47300500 -123.734 116.997 337.618 463.401 -109.785 97.0027 181.96 82.3495 -196.519 PRESSAVG: 47300500 -11.5831 -26.9803 32.8434 -26.9803 4.22271 -65.1474 32.8434 -65.1474 5.61891 GPRESSAVG: 47300500 -11.621 -28.9584 35.1381 -26.1958 3.9568 -64.5426 33.3075 -64.9901 4.67828 TIMING: 47300500 CPU: 54954.6, 0.00884172/step Wall: 54954.6, 0.00884172/step, 6.63007 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47300500 1855.3196 10328.2956 6865.2550 82.3054 -67324.0390 -597.4379 0.0000 0.0000 21812.6789 -26977.6224 308.2460 -48790.3013 -26811.3961 310.1245 -176.1868 -143.3459 311436.4408 -0.5805 -0.9953 PRESSURE: 47301000 -175.084 -227.436 -78.0756 -227.436 138.779 -147.088 -78.0756 -147.088 -575.434 GPRESSURE: 47301000 -197.633 -193.903 -146.098 -341.017 71.2856 -145.634 14.5337 -120.966 -487.178 PRESSAVG: 47301000 -21.6294 -35.2405 51.7013 -35.2405 18.9088 -22.6257 51.7013 -22.6257 -1.95045 GPRESSAVG: 47301000 -21.1522 -34.5783 50.9063 -34.769 20.1559 -21.9349 51.1553 -22.3728 -0.751831 TIMING: 47301000 CPU: 54959, 0.00889104/step Wall: 54959, 0.00889104/step, 6.66581 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47301000 1822.8781 10356.4614 6871.5497 77.4940 -67535.3439 -733.3994 0.0000 0.0000 21871.8162 -27268.5439 309.0817 -49140.3601 -27101.0764 308.8338 -203.9130 -204.5083 313082.8990 -1.5570 -0.5827 LDB: ============= START OF LOAD BALANCING ============== 54963.6 LDB: ============== END OF LOAD BALANCING =============== 54963.6 LDB: =============== DONE WITH MIGRATION ================ 54963.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54964 LDB: Largest compute 280 load 0.043143 is 14.4% of average load 0.299526 LDB: Average compute 0.011278 is 3.8% of average load 0.299526 LDB: TIME 54964 LOAD: AVG 0.299526 MAX 0.32704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54964 LOAD: AVG 0.299526 MAX 0.32704 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54964 LOAD: AVG 0.299526 MAX 0.316811 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54964 LDB: =============== DONE WITH MIGRATION ================ 54964 Info: useSync: 1 useProxySync: 0 PRESSURE: 47301500 -316.601 98.3845 8.79666 98.3845 452.318 240.859 8.79666 240.859 -412.103 GPRESSURE: 47301500 -274.202 63.6577 -208.182 -37.7429 163.347 288.801 49.3882 257.662 -144.026 PRESSAVG: 47301500 -46.0322 -13.5808 -6.15982 -13.5808 41.4925 86.5114 -6.15982 86.5114 7.63396 GPRESSAVG: 47301500 -46.0531 -15.2093 -8.34255 -14.9914 41.7795 88.1707 -7.19598 84.9933 6.15554 TIMING: 47301500 CPU: 54963.5, 0.00882929/step Wall: 54963.5, 0.00882929/step, 6.61829 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47301500 1864.5485 10287.8601 6917.0924 78.7569 -67873.1381 -424.1949 0.0000 0.0000 21710.1344 -27438.9406 306.7969 -49149.0750 -27268.5556 308.5483 -92.1285 -84.9600 312700.4872 1.0314 0.6273 PRESSURE: 47302000 -63.8699 239.953 -206.119 239.953 182.887 402.567 -206.119 402.567 -270.775 GPRESSURE: 47302000 -139.901 200.145 -216.957 68.5012 210.077 262.302 -254.752 423.596 -195.083 PRESSAVG: 47302000 19.6619 -16.0764 -55.2386 -16.0764 46.9085 -8.41467 -55.2386 -8.41467 -15.2673 GPRESSAVG: 47302000 19.1064 -18.1986 -54.5526 -18.1058 45.3676 -8.3612 -54.4067 -8.26553 -12.1104 TIMING: 47302000 CPU: 54967.9, 0.008897/step Wall: 54967.9, 0.008897/step, 6.66781 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47302000 1897.2564 10355.7022 6846.0093 85.3761 -67733.6995 -573.1894 0.0000 0.0000 21981.5614 -27140.9834 310.6325 -49122.5448 -26977.3705 309.0015 -50.5859 -41.6358 311588.3530 17.1010 17.4545 PRESSURE: 47302500 -208.892 47.7385 71.1795 47.7385 -146.772 202.538 71.1795 202.538 276.432 GPRESSURE: 47302500 -132.801 44.5073 53.9509 82.1696 -175.403 225.925 13.0495 71.2533 342.78 PRESSAVG: 47302500 -17.0402 -21.5758 28.1127 -21.5758 1.09446 -53.3769 28.1127 -53.3769 -10.2811 GPRESSAVG: 47302500 -18.5057 -21.7483 26.3827 -20.2702 0.238774 -51.906 30.7474 -55.2902 -10.8467 TIMING: 47302500 CPU: 54972.3, 0.00885177/step Wall: 54972.3, 0.00885177/step, 6.63268 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47302500 1907.3819 10378.9003 6885.4299 89.2651 -67519.5621 -675.3452 0.0000 0.0000 22042.1572 -26891.7729 311.4889 -48933.9301 -26713.5339 311.4301 -26.4108 11.5253 312008.4384 -8.7423 -9.7045 LDB: ============= START OF LOAD BALANCING ============== 54977.8 LDB: ============== END OF LOAD BALANCING =============== 54977.8 LDB: =============== DONE WITH MIGRATION ================ 54977.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54978.2 LDB: Largest compute 280 load 0.040404 is 13.3% of average load 0.302712 LDB: Average compute 0.011358 is 3.8% of average load 0.302712 LDB: TIME 54978.2 LOAD: AVG 0.302712 MAX 0.324673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54978.2 LOAD: AVG 0.302712 MAX 0.324673 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54978.2 LOAD: AVG 0.302712 MAX 0.320242 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54978.2 LDB: =============== DONE WITH MIGRATION ================ 54978.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47303000 493.912 -463.184 -160.68 -463.184 209.151 332.164 -160.68 332.164 -45.9293 GPRESSURE: 47303000 600.335 -346.101 -11.4664 -449.189 89.309 481.867 -305.558 130.034 41.692 PRESSAVG: 47303000 61.7082 -40.1256 24.6651 -40.1256 -44.0127 6.95158 24.6651 6.95158 0.0940255 GPRESSAVG: 47303000 61.9689 -42.5958 23.3151 -42.2277 -42.9038 4.80658 24.0189 4.9183 -0.958244 TIMING: 47303000 CPU: 54976.8, 0.00894781/step Wall: 54976.8, 0.00894781/step, 6.7034 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47303000 1865.5480 10327.0306 6865.4993 94.1828 -67761.9283 -623.9499 0.0000 0.0000 21951.0993 -27282.5182 310.2021 -49233.6175 -27104.9289 311.3972 219.0447 243.7787 311228.6111 5.9299 6.0356 PRESSURE: 47303500 -18.1388 -231.013 185.351 -231.013 95.205 -241.169 185.351 -241.169 14.9805 GPRESSURE: 47303500 40.0734 -160.635 169.603 -174.059 -2.7023 -240.974 46.3194 -319.563 126.306 PRESSAVG: 47303500 23.1226 16.5227 26.8259 16.5227 -3.18726 -15.1942 26.8259 -15.1942 9.74552 GPRESSAVG: 47303500 21.7095 15.8561 26.3872 16.4962 -5.52346 -14.9677 25.1642 -15.0169 8.15624 TIMING: 47303500 CPU: 54981.3, 0.00893771/step Wall: 54981.3, 0.00893771/step, 6.69459 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47303500 1839.2455 10442.0639 6852.0247 86.6072 -67553.4254 -607.9177 0.0000 0.0000 22023.9153 -26917.4864 311.2311 -48941.4017 -26744.7047 310.1935 30.6823 54.5591 312129.7197 9.8936 8.1141 PRESSURE: 47304000 300.772 107.265 344.012 107.265 172.359 -285.297 344.012 -285.297 515.707 GPRESSURE: 47304000 332.61 -26.9042 511.786 179.616 116.582 -348.749 183.837 -328.467 604.962 PRESSAVG: 47304000 85.5935 14.3718 26.3643 14.3718 -69.2452 -71.1851 26.3643 -71.1851 -32.7075 GPRESSAVG: 47304000 84.7295 13.0643 26.4985 14.2233 -68.6087 -71.2755 28.5175 -71.8782 -34.3076 TIMING: 47304000 CPU: 54985.8, 0.0089605/step Wall: 54985.8, 0.0089605/step, 6.71042 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47304000 1787.7002 10473.3027 6856.1274 95.3430 -67652.1787 -668.0746 0.0000 0.0000 22145.3260 -26962.4540 312.9468 -49107.7800 -26792.0520 311.8846 329.6127 351.3847 311269.2375 -5.4530 -6.0623 PRESSURE: 47304500 -190.358 -394.168 -255.057 -394.168 -215.109 -217.794 -255.057 -217.794 412.822 GPRESSURE: 47304500 -218.3 -88.1681 -154.647 -208.173 -41.2369 -260.554 -255.217 -220.01 328.596 PRESSAVG: 47304500 57.728 -5.6642 -65.3052 -5.6642 37.717 50.1816 -65.3052 50.1816 -25.5416 GPRESSAVG: 47304500 56.3249 -4.62806 -63.3242 -3.21745 36.8106 49.7975 -66.107 47.815 -25.0785 TIMING: 47304500 CPU: 54990.2, 0.00891619/step Wall: 54990.2, 0.00891619/step, 6.67599 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47304500 1869.6116 10344.8159 6831.5779 79.5158 -67867.0306 -568.2218 0.0000 0.0000 21967.7117 -27342.0195 310.4368 -49309.7312 -27167.5438 310.5596 2.4515 23.0198 311634.9131 23.3011 22.6857 LDB: ============= START OF LOAD BALANCING ============== 54992.2 LDB: ============== END OF LOAD BALANCING =============== 54992.2 LDB: =============== DONE WITH MIGRATION ================ 54992.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 54992.5 LDB: Largest compute 280 load 0.038851 is 12.9% of average load 0.300679 LDB: Average compute 0.011321 is 3.8% of average load 0.300679 LDB: TIME 54992.5 LOAD: AVG 0.300679 MAX 0.323389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 54992.5 LOAD: AVG 0.300679 MAX 0.323389 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 54992.5 LOAD: AVG 0.300679 MAX 0.318453 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 54992.5 LDB: =============== DONE WITH MIGRATION ================ 54992.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47305000 WRITING COORDINATES TO RESTART FILE AT STEP 47305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47305000 -449.396 202.143 -101.892 202.143 70.7668 105.791 -101.892 105.791 -136.604 GPRESSURE: 47305000 -330.372 270.7 -181.002 246.834 0.987694 216.045 -281.917 132.411 -144.929 PRESSAVG: 47305000 28.773 -8.60632 -24.7101 -8.60632 6.80492 32.3731 -24.7101 32.3731 -18.0607 GPRESSAVG: 47305000 29.6648 -7.75982 -26.1412 -8.17871 5.64813 33.4187 -24.1422 32.6589 -19.4456 TIMING: 47305000 CPU: 54994.7, 0.00893511/step Wall: 54994.7, 0.00893511/step, 6.68893 hours remaining, 3762.992188 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: 47305000 1865.5685 10381.9373 6877.3202 88.6134 -67723.4386 -763.8699 0.0000 0.0000 21799.4659 -27474.4032 308.0593 -49273.8691 -27294.6604 308.9322 -171.7442 -158.1044 311193.2496 5.8391 5.2891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47305000 PRESSURE: 47305500 62.1541 -66.523 88.1741 -66.523 312.404 -251.335 88.1741 -251.335 -650.598 GPRESSURE: 47305500 99.8424 -71.9332 95.5969 -7.59403 269.381 -202.624 375.569 -247.296 -556.716 PRESSAVG: 47305500 17.1594 42.6076 52.9566 42.6076 25.1762 64.8262 52.9566 64.8262 4.56033 GPRESSAVG: 47305500 16.5297 42.7127 54.4165 44.067 27.24 65.8792 52.8783 64.0823 5.65013 TIMING: 47305500 CPU: 54999.1, 0.00885159/step Wall: 54999.1, 0.00885159/step, 6.62517 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47305500 1842.0627 10368.2043 6808.0699 85.7450 -67860.3450 -506.2642 0.0000 0.0000 22062.9984 -27199.5289 311.7834 -49262.5273 -27023.3946 309.5384 -92.0134 -62.4975 310356.6576 15.6320 16.4733 PRESSURE: 47306000 -26.2221 39.1635 -514.434 39.1635 684.957 -301.566 -514.434 -301.566 86.4016 GPRESSURE: 47306000 135.644 65.2702 -352.416 90.7849 629.059 -254.488 -320.096 -301.155 -15.052 PRESSAVG: 47306000 -10.0593 -29.4641 18.35 -29.4641 69.6908 -14.6382 18.35 -14.6382 25.8073 GPRESSAVG: 47306000 -9.4801 -27.0467 16.8981 -31.8295 67.3115 -15.6304 15.8984 -13.103 25.9049 TIMING: 47306000 CPU: 55003.6, 0.00894236/step Wall: 55003.6, 0.00894236/step, 6.69186 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47306000 1828.5873 10370.0555 6872.3031 72.5003 -67694.8854 -635.3239 0.0000 0.0000 21980.0282 -27206.7349 310.6109 -49186.7631 -27035.6330 309.6533 248.3788 249.8839 311513.0914 28.4796 27.9121 LDB: ============= START OF LOAD BALANCING ============== 55006.4 LDB: ============== END OF LOAD BALANCING =============== 55006.4 LDB: =============== DONE WITH MIGRATION ================ 55006.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55006.8 LDB: Largest compute 280 load 0.041202 is 13.7% of average load 0.300340 LDB: Average compute 0.011325 is 3.8% of average load 0.300340 LDB: TIME 55006.8 LOAD: AVG 0.30034 MAX 0.321395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55006.8 LOAD: AVG 0.30034 MAX 0.321395 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55006.8 LOAD: AVG 0.30034 MAX 0.318041 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55006.8 LDB: =============== DONE WITH MIGRATION ================ 55006.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47306500 -791.026 107.898 -285.085 107.898 171.83 -600.982 -285.085 -600.982 -216.201 GPRESSURE: 47306500 -791.953 -2.72157 -364.04 -74.927 281.022 -424.645 -302.788 -519.373 -265.435 PRESSAVG: 47306500 -11.3049 10.9683 -28.2209 10.9683 47.4125 34.8682 -28.2209 34.8682 13.9572 GPRESSAVG: 47306500 -11.1523 10.4997 -27.9892 12.1652 48.9008 35.6738 -26.8627 32.3939 13.9742 TIMING: 47306500 CPU: 55008, 0.00888819/step Wall: 55008, 0.00888819/step, 6.6501 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47306500 1795.0972 10255.4035 6851.4251 98.0303 -67637.4953 -686.5030 0.0000 0.0000 21995.1761 -27328.8661 310.8249 -49324.0422 -27158.6577 309.6002 -278.4657 -258.7887 311113.8529 16.6882 17.2409 PRESSURE: 47307000 187.344 -90.5184 -307.125 -90.5184 1.69686 -334.535 -307.125 -334.535 -101.154 GPRESSURE: 47307000 134.818 53.568 -301.096 48.3134 -5.18186 -263.731 -462.654 -332.505 13.3458 PRESSAVG: 47307000 -96.6521 -29.1211 -1.1077 -29.1211 12.8715 20.4233 -1.1077 20.4233 16.5255 GPRESSAVG: 47307000 -98.4736 -30.2216 0.350688 -27.0959 12.0234 20.1441 -2.59773 19.7277 15.2238 TIMING: 47307000 CPU: 55012.5, 0.00887257/step Wall: 55012.5, 0.00887257/step, 6.63717 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47307000 1811.0665 10282.5532 6866.0521 98.2450 -67979.8272 -610.5209 0.0000 0.0000 21923.1268 -27609.3044 309.8068 -49532.4313 -27433.4891 308.3907 29.2956 47.6607 309921.6898 -22.4183 -23.7421 PRESSURE: 47307500 -149.228 6.17925 -45.0305 6.17925 -127.999 -262.639 -45.0305 -262.639 -687.945 GPRESSURE: 47307500 -221.767 -68.3493 -154.746 -99.4666 -143.422 -91.2375 -85.8708 -137.827 -602.878 PRESSAVG: 47307500 11.4298 -60.1792 -38.7653 -60.1792 -18.727 12.6361 -38.7653 12.6361 1.02583 GPRESSAVG: 47307500 13.1874 -61.323 -38.5383 -61.54 -19.1562 13.6445 -38.361 13.3793 -0.308442 TIMING: 47307500 CPU: 55016.9, 0.00888784/step Wall: 55016.9, 0.00888784/step, 6.64736 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47307500 1847.9956 10320.1297 6859.6157 75.6316 -67899.4607 -644.3027 0.0000 0.0000 21899.9560 -27540.4348 309.4793 -49440.3908 -27378.8853 308.4801 -321.7238 -322.6891 310924.6330 -2.0905 -2.0924 LDB: ============= START OF LOAD BALANCING ============== 55020.6 LDB: ============== END OF LOAD BALANCING =============== 55020.6 LDB: =============== DONE WITH MIGRATION ================ 55020.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55021 LDB: Largest compute 280 load 0.042701 is 14.2% of average load 0.300414 LDB: Average compute 0.011335 is 3.8% of average load 0.300414 LDB: TIME 55021 LOAD: AVG 0.300414 MAX 0.335669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55021 LOAD: AVG 0.300414 MAX 0.335669 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55021 LOAD: AVG 0.300414 MAX 0.318346 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55021 LDB: =============== DONE WITH MIGRATION ================ 55021 Info: useSync: 1 useProxySync: 0 PRESSURE: 47308000 58.4283 -148.367 -57.2406 -148.367 -592.715 76.8346 -57.2406 76.8346 -751.204 GPRESSURE: 47308000 -26.3596 -159.694 -44.4168 -140.588 -427.577 187.767 3.81606 22.3682 -756.995 PRESSAVG: 47308000 54.0137 -73.8009 -20.9516 -73.8009 -47.3551 28.2215 -20.9516 28.2215 0.789799 GPRESSAVG: 47308000 55.6951 -73.8147 -22.6671 -71.549 -45.421 28.065 -22.6877 28.79 -1.16736 TIMING: 47308000 CPU: 55021.3, 0.00889061/step Wall: 55021.3, 0.00889061/step, 6.6482 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47308000 1859.2873 10344.8668 6819.6187 84.1319 -67877.5922 -674.9583 0.0000 0.0000 21895.7133 -27548.9325 309.4194 -49444.6458 -27381.8694 308.3491 -428.4969 -403.6438 310427.6699 2.4828 3.0356 PRESSURE: 47308500 39.0383 328.107 61.4672 328.107 277.528 -0.334203 61.4672 -0.334203 -289.839 GPRESSURE: 47308500 -41.3491 270.54 164.048 257.583 386.245 23.4986 38.1785 -10.1155 -305.265 PRESSAVG: 47308500 5.77038 -20.246 -16.7316 -20.246 -31.9099 -37.9799 -16.7316 -37.9799 -0.845712 GPRESSAVG: 47308500 3.38562 -21.0651 -18.3076 -22.4427 -32.9635 -38.54 -17.1207 -39.3661 0.437202 TIMING: 47308500 CPU: 55025.8, 0.00893207/step Wall: 55025.8, 0.00893207/step, 6.67796 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47308500 1844.8254 10227.1661 6804.1568 85.6710 -67988.1911 -493.2901 0.0000 0.0000 22070.1843 -27449.4775 311.8849 -49519.6618 -27267.9654 308.7877 8.9092 13.2102 310755.9266 -8.9951 -9.7136 PRESSURE: 47309000 -110.975 395.847 116.423 395.847 139.319 -135.265 116.423 -135.265 -123.684 GPRESSURE: 47309000 -87.4572 257.56 76.3497 375.565 193.141 -88.9807 -19.3783 -284.351 -124.15 PRESSAVG: 47309000 -5.60655 -1.9367 11.4907 -1.9367 57.6251 40.2025 11.4907 40.2025 1.87789 GPRESSAVG: 47309000 -4.62442 -2.12375 10.6234 -1.1453 57.9866 39.1436 11.2992 39.6766 2.70711 TIMING: 47309000 CPU: 55030.3, 0.00893086/step Wall: 55030.3, 0.00893086/step, 6.67582 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47309000 1879.5965 10325.4009 6890.1985 85.5252 -67836.6607 -615.0400 0.0000 0.0000 21990.4566 -27280.5230 310.7582 -49270.9796 -27112.3995 309.9439 -31.7800 -6.1556 310093.6864 17.9655 18.6898 LDB: ============= START OF LOAD BALANCING ============== 55034.9 LDB: ============== END OF LOAD BALANCING =============== 55034.9 LDB: =============== DONE WITH MIGRATION ================ 55034.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55035.3 LDB: Largest compute 280 load 0.040990 is 13.6% of average load 0.300816 LDB: Average compute 0.011326 is 3.8% of average load 0.300816 LDB: TIME 55035.3 LOAD: AVG 0.300816 MAX 0.32253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55035.3 LOAD: AVG 0.300816 MAX 0.32253 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55035.3 LOAD: AVG 0.300816 MAX 0.318763 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55035.3 LDB: =============== DONE WITH MIGRATION ================ 55035.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47309500 139.192 -71.7822 -140.651 -71.7822 40.4549 76.9804 -140.651 76.9804 -169.277 GPRESSURE: 47309500 276.029 -44.173 -145.961 38.7856 -23.0056 49.5643 -92.7316 -77.2349 -191.638 PRESSAVG: 47309500 32.4855 -4.8626 13.7765 -4.8626 -54.9883 32.597 13.7765 32.597 11.6741 GPRESSAVG: 47309500 33.1051 -4.81021 12.7615 -5.0075 -54.0366 34.0327 14.5404 30.8553 10.0508 TIMING: 47309500 CPU: 55034.7, 0.00894333/step Wall: 55034.7, 0.00894333/step, 6.6839 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47309500 1858.5664 10460.0000 6844.5347 98.8434 -67913.9492 -576.9914 0.0000 0.0000 21834.7956 -27394.2005 308.5585 -49228.9961 -27215.2485 309.7470 3.4567 20.4618 311218.4422 -3.6096 -3.6269 WRITING COORDINATES TO DCD FILE AT STEP 47310000 WRITING COORDINATES TO RESTART FILE AT STEP 47310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47310000 -451.963 -82.1864 432.882 -82.1864 -527.285 -63.112 432.882 -63.112 167.771 GPRESSURE: 47310000 -413.913 -209.452 311.316 -70.7952 -487.387 -152.49 722.896 104.073 156.506 PRESSAVG: 47310000 23.9803 18.8383 -6.47802 18.8383 -42.4151 -4.37165 -6.47802 -4.37165 12.8962 GPRESSAVG: 47310000 26.2175 18.4585 -4.01064 19.8292 -43.0212 -5.95061 -7.63653 -4.16243 14.5925 TIMING: 47310000 CPU: 55039.2, 0.00889976/step Wall: 55039.2, 0.00889976/step, 6.6501 hours remaining, 3762.992188 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: 47310000 1934.3557 10458.0571 6795.3108 81.2731 -67613.6208 -625.8171 0.0000 0.0000 22042.0931 -26928.3482 311.4879 -48970.4412 -26749.6034 309.9753 -270.4923 -248.2647 311151.8168 -1.8462 -0.7371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47310000 PRESSURE: 47310500 -636.08 58.4154 220.715 58.4154 -99.4119 -170.907 220.715 -170.907 -68.575 GPRESSURE: 47310500 -355.58 -61.1288 159.109 -36.4841 -217.144 -98.0798 164.349 -223.201 -148.888 PRESSAVG: 47310500 47.8285 25.4856 -21.7402 25.4856 -57.7153 -4.86378 -21.7402 -4.86378 -7.34455 GPRESSAVG: 47310500 47.7761 24.1366 -25.1022 24.1647 -58.6621 -6.78355 -20.7168 -6.04262 -7.5464 TIMING: 47310500 CPU: 55043.7, 0.00892285/step Wall: 55043.7, 0.00892285/step, 6.66611 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47310500 1892.5685 10420.4496 6873.2575 75.6208 -67616.1226 -639.2272 0.0000 0.0000 21948.4432 -27045.0102 310.1645 -48993.4534 -26878.0765 311.7147 -268.0225 -240.5373 311546.1759 -5.7438 -6.1441 LDB: ============= START OF LOAD BALANCING ============== 55049.2 LDB: ============== END OF LOAD BALANCING =============== 55049.2 LDB: =============== DONE WITH MIGRATION ================ 55049.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55049.6 LDB: Largest compute 280 load 0.040147 is 13.3% of average load 0.301089 LDB: Average compute 0.011380 is 3.8% of average load 0.301089 LDB: TIME 55049.6 LOAD: AVG 0.301089 MAX 0.323389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55049.6 LOAD: AVG 0.301089 MAX 0.323389 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55049.6 LOAD: AVG 0.301089 MAX 0.318726 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55049.6 LDB: =============== DONE WITH MIGRATION ================ 55049.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47311000 308.824 -2.05928 -15.7435 -2.05928 141.655 82.4595 -15.7435 82.4595 -133.278 GPRESSURE: 47311000 382.544 -120.961 37.3068 -109.175 101.68 23.776 323.912 -33.187 -39.6056 PRESSAVG: 47311000 64.976 -26.3375 -37.7552 -26.3375 -18.3407 -31.8987 -37.7552 -31.8987 6.30107 GPRESSAVG: 47311000 64.3117 -28.5961 -38.3874 -25.2443 -18.8937 -30.652 -38.1523 -28.6006 6.39943 TIMING: 47311000 CPU: 55048.2, 0.0090021/step Wall: 55048.2, 0.00900209/step, 6.72406 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47311000 1846.5308 10373.2241 6887.6465 72.8387 -67782.7834 -559.2875 0.0000 0.0000 21697.5600 -27464.2707 306.6192 -49161.8307 -27300.0279 309.9105 105.7336 148.2060 311307.9581 17.6455 17.2725 PRESSURE: 47311500 -357.011 75.9633 134.304 75.9633 411.023 -9.8874 134.304 -9.8874 566.913 GPRESSURE: 47311500 -158.076 194.819 367.442 236.223 177.748 -23.8804 44.9606 -169.029 643.709 PRESSAVG: 47311500 78.895 40.8343 -29.5435 40.8343 -29.8363 -43.6496 -29.5435 -43.6496 6.4877 GPRESSAVG: 47311500 82.3024 43.7699 -27.7142 42.8404 -31.9213 -40.8658 -32.5837 -44.0199 6.14187 TIMING: 47311500 CPU: 55052.6, 0.00896764/step Wall: 55052.6, 0.00896764/step, 6.69708 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47311500 1835.4664 10419.8882 6914.4347 100.9908 -67641.7122 -654.0829 0.0000 0.0000 21797.5309 -27227.4840 308.0319 -49025.0149 -27056.3130 309.3888 206.9750 221.1269 311673.6840 18.5154 18.8410 PRESSURE: 47312000 -898.514 45.5987 237.156 45.5987 -272.451 -8.91238 237.156 -8.91238 -586.681 GPRESSURE: 47312000 -798.976 133.914 55.6581 -41.5687 -240.951 -31.8769 203.718 -69.1271 -574.097 PRESSAVG: 47312000 7.8881 -8.96211 -1.93504 -8.96211 -16.3409 1.16703 -1.93504 1.16703 31.3485 GPRESSAVG: 47312000 6.88414 -7.96375 -4.58226 -7.73741 -16.6144 0.765279 2.23193 1.07746 31.8378 TIMING: 47312000 CPU: 55057.1, 0.00895357/step Wall: 55057.1, 0.00895357/step, 6.68533 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47312000 1861.8840 10240.3938 6862.9713 85.5571 -67421.6583 -876.7934 0.0000 0.0000 22177.1527 -27070.4928 313.3965 -49247.6455 -26896.9603 311.3656 -585.8820 -538.0081 311706.8021 7.6319 7.3692 PRESSURE: 47312500 207.193 -90.9889 21.3872 -90.9889 -50.0202 -282.385 21.3872 -282.385 -297.546 GPRESSURE: 47312500 164.637 -64.7247 28.2961 -172.732 -5.07761 -229.568 189.588 -336.177 -320.613 PRESSAVG: 47312500 2.99029 0.174423 4.731 0.174423 6.15048 15.4078 4.731 15.4078 -12.6183 GPRESSAVG: 47312500 1.7048 -2.44988 7.54194 1.95727 7.09347 18.9758 2.53671 15.9695 -14.4402 TIMING: 47312500 CPU: 55061.6, 0.00899443/step Wall: 55061.6, 0.00899443/step, 6.71459 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47312500 1891.4310 10413.9314 6924.9186 89.0420 -67376.8155 -782.9517 0.0000 0.0000 21877.2630 -26963.1813 309.1586 -48840.4443 -26783.5089 311.8309 -46.7908 -53.6845 311612.4261 -1.1592 -1.8806 LDB: ============= START OF LOAD BALANCING ============== 55063.6 LDB: ============== END OF LOAD BALANCING =============== 55063.6 LDB: =============== DONE WITH MIGRATION ================ 55063.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55063.9 LDB: Largest compute 280 load 0.041594 is 13.9% of average load 0.300307 LDB: Average compute 0.011334 is 3.8% of average load 0.300307 LDB: TIME 55063.9 LOAD: AVG 0.300307 MAX 0.327133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55063.9 LOAD: AVG 0.300307 MAX 0.327133 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55063.9 LOAD: AVG 0.300307 MAX 0.317745 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55063.9 LDB: =============== DONE WITH MIGRATION ================ 55063.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47313000 -75.7983 128.482 204.102 128.482 333.712 41.9715 204.102 41.9715 164.279 GPRESSURE: 47313000 -217.152 35.9972 130.284 18.2641 537.716 -76.9128 213.06 -138.35 199.562 PRESSAVG: 47313000 -0.486416 8.79344 30.2105 8.79344 45.1842 2.88721 30.2105 2.88721 -33.3133 GPRESSAVG: 47313000 -0.158274 10.3849 28.4791 8.70245 43.0292 0.689824 30.441 4.40489 -32.5103 TIMING: 47313000 CPU: 55066.1, 0.00888491/step Wall: 55066.1, 0.00888491/step, 6.6316 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47313000 1880.3915 10342.4269 6812.6339 90.6305 -67662.3491 -521.7807 0.0000 0.0000 21837.4006 -27220.6463 308.5953 -49058.0469 -27050.0396 310.5096 140.7308 173.3752 311178.5775 3.7948 3.4536 PRESSURE: 47313500 486.046 -38.838 -118.182 -38.838 50.9744 265.77 -118.182 265.77 422.494 GPRESSURE: 47313500 535.264 -134.598 -5.46863 -172.796 71.7476 432.215 -73.5987 238.631 393.751 PRESSAVG: 47313500 9.22342 -2.54007 17.2366 -2.54007 -28.9322 17.9186 17.2366 17.9186 4.78937 GPRESSAVG: 47313500 7.72815 -1.55054 17.9525 -2.24684 -26.7196 19.6003 15.8414 18.7871 4.70331 TIMING: 47313500 CPU: 55070.5, 0.00895704/step Wall: 55070.5, 0.00895704/step, 6.68419 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47313500 1868.4293 10368.0887 6887.2251 90.9960 -67567.7722 -606.4248 0.0000 0.0000 21853.9079 -27105.5501 308.8286 -48959.4579 -26936.0587 310.2842 319.8379 333.5873 311198.8873 -4.9731 -4.7627 PRESSURE: 47314000 -799.807 11.5544 582.587 11.5544 41.4154 392.534 582.587 392.534 301.31 GPRESSURE: 47314000 -870.486 24.8322 621.337 240.079 103.037 468.415 718.113 492.451 367.863 PRESSAVG: 47314000 -30.477 -63.9838 -60.615 -63.9838 31.6277 -4.65838 -60.615 -4.65838 48.3344 GPRESSAVG: 47314000 -30.3665 -63.2527 -61.1432 -63.9541 33.6259 -4.48906 -59.3571 -5.72336 47.9555 TIMING: 47314000 CPU: 55075, 0.00895519/step Wall: 55075, 0.00895519/step, 6.68157 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47314000 1861.3729 10314.5506 6857.7720 80.2232 -67475.3589 -840.4850 0.0000 0.0000 22166.9572 -27034.9679 313.2525 -49201.9251 -26868.9625 310.7152 -152.3605 -133.1954 310408.9365 16.4950 17.0716 LDB: ============= START OF LOAD BALANCING ============== 55077.8 LDB: ============== END OF LOAD BALANCING =============== 55077.8 LDB: =============== DONE WITH MIGRATION ================ 55077.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55078.2 LDB: Largest compute 280 load 0.043058 is 14.3% of average load 0.300447 LDB: Average compute 0.011359 is 3.8% of average load 0.300447 LDB: TIME 55078.2 LOAD: AVG 0.300447 MAX 0.324157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55078.2 LOAD: AVG 0.300447 MAX 0.324157 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55078.2 LOAD: AVG 0.300447 MAX 0.31846 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55078.2 LDB: =============== DONE WITH MIGRATION ================ 55078.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47314500 433.233 -140.906 -295.839 -140.906 233.18 -177.042 -295.839 -177.042 440.711 GPRESSURE: 47314500 582.288 -119.894 -46.9051 -105.023 87.6738 -199.303 -353.027 -126.058 513.762 PRESSAVG: 47314500 -33.7997 8.09935 38.2162 8.09935 -31.3354 55.2818 38.2162 55.2818 13.785 GPRESSAVG: 47314500 -33.3814 8.13705 38.2149 8.02358 -32.2398 54.5035 37.4331 55.8074 15.8715 TIMING: 47314500 CPU: 55079.5, 0.00892736/step Wall: 55079.5, 0.00892735/step, 6.65956 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47314500 1892.2303 10302.0874 6842.9801 78.9212 -67696.7393 -662.3211 0.0000 0.0000 21808.5149 -27434.3265 308.1871 -49242.8414 -27263.0245 309.5819 369.0414 394.5745 310333.5087 -17.1167 -16.5833 WRITING COORDINATES TO DCD FILE AT STEP 47315000 WRITING COORDINATES TO RESTART FILE AT STEP 47315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47315000 -445.519 187.877 -122.539 187.877 -375.881 -315.504 -122.539 -315.504 173.267 GPRESSURE: 47315000 -431.001 218.518 114.977 112.592 -148.649 -219.427 13.1347 -107.067 -14.8008 PRESSAVG: 47315000 -19.9129 -53.6901 -25.1419 -53.6901 73.8024 14.7225 -25.1419 14.7225 -5.86979 GPRESSAVG: 47315000 -20.4918 -54.2575 -25.9431 -53.8551 75.2739 12.9345 -21.8455 14.2507 -6.3942 TIMING: 47315000 CPU: 55084, 0.00895388/step Wall: 55084, 0.00895388/step, 6.6781 hours remaining, 3762.992188 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: 47315000 1917.6893 10391.9110 6906.0551 87.8267 -67836.0665 -700.5689 0.0000 0.0000 21946.3330 -27286.8203 310.1347 -49233.1533 -27124.0419 309.3502 -216.0445 -198.1505 310123.3835 16.0066 16.1293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47315000 PRESSURE: 47315500 -283.229 -306.028 266.142 -306.028 761.927 134.366 266.142 134.366 -298.228 GPRESSURE: 47315500 -141.183 -213.452 -20.181 -395.582 585.461 37.451 377.782 14.3476 -183.231 PRESSAVG: 47315500 -0.945127 -46.6407 39.4759 -46.6407 24.292 36.2824 39.4759 36.2824 -12.7031 GPRESSAVG: 47315500 -1.7708 -45.7335 37.9221 -48.1657 24.2995 35.3717 37.6896 35.4927 -11.5867 TIMING: 47315500 CPU: 55088.4, 0.00889228/step Wall: 55088.4, 0.00889227/step, 6.63092 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47315500 1911.2343 10365.7015 6859.3895 82.6161 -67773.5717 -666.9822 0.0000 0.0000 21862.8165 -27358.7960 308.9545 -49221.6125 -27183.9787 309.4393 60.1570 87.0155 310475.4118 3.5479 3.6473 LDB: ============= START OF LOAD BALANCING ============== 55092.1 LDB: ============== END OF LOAD BALANCING =============== 55092.1 LDB: =============== DONE WITH MIGRATION ================ 55092.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55092.5 LDB: Largest compute 280 load 0.043662 is 14.5% of average load 0.301179 LDB: Average compute 0.011380 is 3.8% of average load 0.301179 LDB: TIME 55092.5 LOAD: AVG 0.301179 MAX 0.323889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55092.5 LOAD: AVG 0.301179 MAX 0.323889 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55092.5 LOAD: AVG 0.301179 MAX 0.319099 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55092.5 LDB: =============== DONE WITH MIGRATION ================ 55092.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47316000 -358.479 191.564 28.905 191.564 356.808 72.2544 28.905 72.2544 -490.192 GPRESSURE: 47316000 -358.752 79.1686 -241.19 -34.2827 436.753 -64.9196 308.862 -49.9265 -518.77 PRESSAVG: 47316000 22.4252 -42.2389 30.2197 -42.2389 18.6783 7.82497 30.2197 7.82497 -13.5132 GPRESSAVG: 47316000 23.06 -43.22 30.8239 -40.7984 20.8416 6.40959 29.6582 9.64697 -14.7344 TIMING: 47316000 CPU: 55092.9, 0.00892661/step Wall: 55092.9, 0.00892661/step, 6.65529 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47316000 1839.7467 10288.4313 6888.4224 73.2843 -67762.5357 -527.9383 0.0000 0.0000 21886.8481 -27313.7412 309.2941 -49200.5892 -27135.9348 310.1747 -163.9541 -146.9233 310981.3373 9.1968 9.7224 PRESSURE: 47316500 -1.48467 350.849 487.124 350.849 567.869 -331.431 487.124 -331.431 -131.81 GPRESSURE: 47316500 38.579 307.481 333.069 228.061 518.572 -215.48 269.156 -264.614 -82.3663 PRESSAVG: 47316500 -22.105 -56.4022 -16.1537 -56.4022 56.1712 -3.1377 -16.1537 -3.1377 -14.0413 GPRESSAVG: 47316500 -24.3163 -57.2108 -17.7599 -55.9015 57.0931 -2.32017 -15.7885 -1.6204 -12.2734 TIMING: 47316500 CPU: 55097.3, 0.00887054/step Wall: 55097.3, 0.00887054/step, 6.61225 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47316500 1881.3538 10417.6784 6818.2018 77.2671 -67662.3476 -704.6682 0.0000 0.0000 21956.4358 -27216.0790 310.2775 -49172.5148 -27049.0599 309.4630 144.8582 158.2615 310545.8904 6.6750 6.8345 PRESSURE: 47317000 5.19598 -405.319 -247.267 -405.319 -308.268 5.64732 -247.267 5.64732 754.774 GPRESSURE: 47317000 125.79 -459.371 -310.724 -404.028 -348.454 -64.1561 -147.294 192.534 700.625 PRESSAVG: 47317000 31.0136 -14.5847 -47.1074 -14.5847 -15.2578 7.64209 -47.1074 7.64209 -27.1264 GPRESSAVG: 47317000 31.5768 -14.3184 -46.5986 -14.4993 -16.1058 8.0633 -47.4033 6.00466 -27.8434 TIMING: 47317000 CPU: 55101.7, 0.0088338/step Wall: 55101.7, 0.0088338/step, 6.58363 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47317000 1885.8861 10363.9340 6875.1769 92.0158 -67481.6287 -774.9655 0.0000 0.0000 21879.4694 -27160.1120 309.1898 -49039.5814 -26995.2655 310.9473 150.5673 159.3205 310854.0874 -3.7902 -4.1241 LDB: ============= START OF LOAD BALANCING ============== 55106.3 LDB: ============== END OF LOAD BALANCING =============== 55106.3 LDB: =============== DONE WITH MIGRATION ================ 55106.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55106.7 LDB: Largest compute 280 load 0.041710 is 13.9% of average load 0.300173 LDB: Average compute 0.011334 is 3.8% of average load 0.300173 LDB: TIME 55106.7 LOAD: AVG 0.300173 MAX 0.318735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55106.7 LOAD: AVG 0.300173 MAX 0.318735 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55106.7 LOAD: AVG 0.300173 MAX 0.315896 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55106.7 LDB: =============== DONE WITH MIGRATION ================ 55106.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47317500 -249.106 -473.04 130.124 -473.04 761.104 151.457 130.124 151.457 444.55 GPRESSURE: 47317500 -222.89 -315.721 10.6686 -400.236 831.731 35.4654 93.8045 165.181 374.656 PRESSAVG: 47317500 17.693 15.6815 14.7132 15.6815 -27.1693 38.8281 14.7132 38.8281 43.7942 GPRESSAVG: 47317500 15.2096 18.4976 13.2936 15.1402 -28.0255 39.5947 15.6245 38.64 43.671 TIMING: 47317500 CPU: 55106.2, 0.00890558/step Wall: 55106.2, 0.00890558/step, 6.63589 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47317500 1896.2543 10353.9165 6820.7554 82.5507 -67845.4094 -570.6315 0.0000 0.0000 21963.1773 -27299.3867 310.3727 -49262.5639 -27120.0458 309.1831 318.8495 327.8321 310589.2019 11.4393 10.2850 PRESSURE: 47318000 421.195 -87.9917 59.4933 -87.9917 850.836 197.355 59.4933 197.355 233.833 GPRESSURE: 47318000 418.736 -202.134 52.9749 -119.57 827.81 282.927 144.128 126.501 346.212 PRESSAVG: 47318000 68.8699 36.4581 -23.6897 36.4581 -88.2743 -27.0662 -23.6897 -27.0662 -0.865664 GPRESSAVG: 47318000 69.2217 36.2104 -24.173 37.408 -89.4015 -28.4807 -25.5907 -27.1483 0.738508 TIMING: 47318000 CPU: 55110.6, 0.0088828/step Wall: 55110.6, 0.00888281/step, 6.61769 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47318000 1830.2412 10271.2997 6865.6489 95.1977 -67841.0624 -448.4455 0.0000 0.0000 22083.1500 -27143.9704 312.0681 -49227.1203 -26973.4845 309.3429 501.9548 530.9195 311300.8476 -6.7567 -6.4804 PRESSURE: 47318500 -859.982 215.122 -33.6123 215.122 220.895 -482.215 -33.6123 -482.215 177.276 GPRESSURE: 47318500 -767.317 76.719 230.247 155.196 174.483 -379.071 20.8548 -199.122 236.989 PRESSAVG: 47318500 0.561215 -25.1618 2.31795 -25.1618 -24.197 17.5915 2.31795 17.5915 4.65355 GPRESSAVG: 47318500 -0.676041 -25.7139 3.88211 -25.2593 -26.289 16.434 2.09272 18.825 3.28327 TIMING: 47318500 CPU: 55115.1, 0.00892085/step Wall: 55115.1, 0.00892085/step, 6.64479 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47318500 1842.7483 10295.5070 6895.1822 79.1826 -67310.3470 -799.3584 0.0000 0.0000 22108.6518 -26888.4336 312.4285 -48997.0854 -26709.8644 311.0993 -153.9369 -118.6148 311225.8554 -6.3274 -7.8939 LDB: ============= START OF LOAD BALANCING ============== 55120.6 LDB: ============== END OF LOAD BALANCING =============== 55120.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55120.6 LDB: ============= START OF LOAD BALANCING ============== 55120.9 LDB: Largest compute 2548 load 0.038866 is 12.8% of average load 0.302799 LDB: Average compute 0.011368 is 3.8% of average load 0.302799 LDB: TIME 55120.9 LOAD: AVG 0.302799 MAX 0.327727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55120.9 LOAD: AVG 0.302799 MAX 0.327727 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55120.9 LOAD: AVG 0.302799 MAX 0.320927 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55120.9 LDB: =============== DONE WITH MIGRATION ================ 55120.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47319000 -207.139 -221.251 -349.363 -221.251 -153.12 123.913 -349.363 123.913 16.4789 GPRESSURE: 47319000 -0.370412 -354.765 -353.482 -313.616 -345.325 170.036 -292.059 212.636 32.5259 PRESSAVG: 47319000 -10.801 -34.3569 -78.4377 -34.3569 -34.197 2.84224 -78.4377 2.84224 -18.786 GPRESSAVG: 47319000 -10.9206 -35.5102 -79.9028 -34.2423 -32.8873 2.43913 -78.2287 4.23516 -18.9371 TIMING: 47319000 CPU: 55119.5, 0.00890215/step Wall: 55119.5, 0.00890215/step, 6.62963 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47319000 1886.2198 10244.8665 6883.2485 84.1018 -67460.6106 -826.2443 0.0000 0.0000 22109.4040 -27079.0144 312.4392 -49188.4184 -26905.3202 311.0690 -114.5932 -104.3897 311181.2490 -21.2613 -20.9150 PRESSURE: 47319500 329.082 -70.6691 17.5694 -70.6691 132.408 -516.535 17.5694 -516.535 301.214 GPRESSURE: 47319500 281.303 -141.455 21.6449 -70.813 328.148 -342.287 -92.436 -522.125 180.293 PRESSAVG: 47319500 21.8491 -31.9293 -61.634 -31.9293 -27.6487 86.2667 -61.634 86.2667 10.8885 GPRESSAVG: 47319500 21.9773 -29.3527 -62.2899 -31.95 -26.5354 87.7287 -64.5742 86.9176 9.72847 TIMING: 47319500 CPU: 55124, 0.00889127/step Wall: 55124, 0.00889127/step, 6.62029 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47319500 1889.0734 10331.7127 6891.4070 84.9122 -67810.9414 -543.7919 0.0000 0.0000 22133.7218 -27023.9062 312.7828 -49157.6281 -26843.0595 311.6220 254.2348 263.2480 311687.5440 1.6963 1.7234 WRITING COORDINATES TO DCD FILE AT STEP 47320000 WRITING COORDINATES TO RESTART FILE AT STEP 47320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47320000 -97.8246 -49.4345 188.483 -49.4345 185.034 78.584 188.483 78.584 418.991 GPRESSURE: 47320000 61.345 -104.995 170.604 -30.0591 221.467 -85.2434 180.058 236.519 337.065 PRESSAVG: 47320000 70.0812 -23.9766 -60.7674 -23.9766 -46.1437 -2.95802 -60.7674 -2.95802 18.8687 GPRESSAVG: 47320000 71.2441 -24.7746 -59.903 -22.3818 -45.9843 -3.57259 -61.0872 -1.61036 19.064 TIMING: 47320000 CPU: 55128.5, 0.00905213/step Wall: 55128.5, 0.00905213/step, 6.73881 hours remaining, 3762.992188 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: 47320000 1864.5476 10363.6139 6907.7025 93.2824 -67661.1983 -760.2659 0.0000 0.0000 22033.4340 -27158.8838 311.3656 -49192.3178 -26982.0135 311.3940 168.7335 206.6255 311378.4569 14.2687 14.7746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47320000 PRESSURE: 47320500 -189 28.757 -273.097 28.757 -84.6074 -197.028 -273.097 -197.028 70.1939 GPRESSURE: 47320500 -197.333 -59.7364 -215.261 80.5418 50.5435 -87.7496 -250.922 -227.002 6.65308 PRESSAVG: 47320500 16.5776 -2.97055 23.4953 -2.97055 -5.84632 31.0047 23.4953 31.0047 -16.2217 GPRESSAVG: 47320500 17.2821 -4.36121 22.8964 -3.22781 -4.75589 30.575 24.8206 30.9484 -16.4456 TIMING: 47320500 CPU: 55132.9, 0.00886106/step Wall: 55132.9, 0.00886106/step, 6.59534 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47320500 1866.4552 10352.5020 6840.2321 82.3311 -67744.4323 -620.4508 0.0000 0.0000 22016.4517 -27206.9110 311.1256 -49223.3627 -27048.7734 309.9513 -67.8044 -46.7123 310893.5385 -1.8301 -1.3065 LDB: ============= START OF LOAD BALANCING ============== 55134.9 LDB: ============== END OF LOAD BALANCING =============== 55134.9 LDB: =============== DONE WITH MIGRATION ================ 55134.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55135.2 LDB: Largest compute 88 load 0.039664 is 13.2% of average load 0.301547 LDB: Average compute 0.011384 is 3.8% of average load 0.301547 LDB: TIME 55135.2 LOAD: AVG 0.301547 MAX 0.323829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55135.2 LOAD: AVG 0.301547 MAX 0.323829 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55135.2 LOAD: AVG 0.301547 MAX 0.319617 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55135.2 LDB: =============== DONE WITH MIGRATION ================ 55135.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47321000 443.372 64.684 -141.047 64.684 130.262 306.776 -141.047 306.776 497.44 GPRESSURE: 47321000 456.037 -190.024 -131.39 41.1876 132.001 375.461 -102.593 232.805 533.266 PRESSAVG: 47321000 -7.39004 -3.32591 -38.4839 -3.32591 37.8351 33.2786 -38.4839 33.2786 10.7774 GPRESSAVG: 47321000 -6.60161 -1.21611 -39.0078 -2.18498 37.5801 31.4384 -37.3729 33.8547 12.5939 TIMING: 47321000 CPU: 55137.4, 0.00890244/step Wall: 55137.4, 0.00890244/step, 6.6249 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47321000 1874.8229 10506.7052 6876.6721 88.5732 -67923.0034 -471.3137 0.0000 0.0000 22041.6846 -27005.8592 311.4822 -49047.5438 -26837.5370 311.7145 357.0245 373.7679 309993.2789 13.7408 14.5241 PRESSURE: 47321500 331.229 98.8164 -85.6614 98.8164 255.627 -72.7365 -85.6614 -72.7365 454.45 GPRESSURE: 47321500 440.932 147.569 -113.762 -4.73876 374.079 43.0042 -20.4378 -101.184 373.914 PRESSAVG: 47321500 5.28229 -4.62669 44.9281 -4.62669 -3.75421 49.4951 44.9281 49.4951 19.8645 GPRESSAVG: 47321500 5.67434 -2.66084 46.2702 -6.52622 -5.01598 49.7593 43.3679 47.8272 18.0595 TIMING: 47321500 CPU: 55141.8, 0.00883397/step Wall: 55141.8, 0.00883397/step, 6.57272 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47321500 1874.9233 10538.7044 6910.5478 78.1738 -68107.1650 -313.6502 0.0000 0.0000 21907.8306 -27110.6353 309.5906 -49018.4659 -26947.1705 311.6870 347.1017 396.3084 310876.6816 7.1309 6.2393 PRESSURE: 47322000 -47.6745 292.675 333.802 292.675 462.56 -43.2767 333.802 -43.2767 -357.896 GPRESSURE: 47322000 1.57169 366.923 310.719 328.194 508.077 -140.786 29.2459 -279.288 -413.204 PRESSAVG: 47322000 -10.3804 -6.63179 43.1426 -6.63179 -14.9939 53.2991 43.1426 53.2991 -13.3895 GPRESSAVG: 47322000 -9.15247 -5.89591 43.1726 -5.01872 -15.0604 53.8417 42.364 52.0114 -12.179 TIMING: 47322000 CPU: 55146.2, 0.0088038/step Wall: 55146.2, 0.00880381/step, 6.54905 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47322000 1871.8667 10398.3767 6871.9046 83.6764 -68096.5024 -495.8558 0.0000 0.0000 22045.5067 -27321.0271 311.5362 -49366.5338 -27143.1284 311.7482 18.9967 32.1483 310590.6460 -12.9212 -12.1306 LDB: ============= START OF LOAD BALANCING ============== 55149 LDB: ============== END OF LOAD BALANCING =============== 55149 LDB: =============== DONE WITH MIGRATION ================ 55149 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55149.4 LDB: Largest compute 2560 load 0.038137 is 12.6% of average load 0.302143 LDB: Average compute 0.011375 is 3.8% of average load 0.302143 LDB: TIME 55149.4 LOAD: AVG 0.302143 MAX 0.329889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55149.4 LOAD: AVG 0.302143 MAX 0.329889 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55149.4 LOAD: AVG 0.302143 MAX 0.31958 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55149.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55149.4 PRESSURE: 47322500 42.6461 144.94 -25.6018 144.94 -96.5326 -3.18965 -25.6018 -3.18965 179.738 GPRESSURE: 47322500 151.536 177.998 -38.9973 148.905 -70.8433 75.4587 -5.80342 -11.2925 31.8704 PRESSAVG: 47322500 -52.2438 -47.5229 8.7271 -47.5229 10.8504 28.5489 8.7271 28.5489 10.8573 GPRESSAVG: 47322500 -50.9722 -46.4072 10.1932 -46.4454 10.7639 28.8158 6.25755 31.0233 11.3779 TIMING: 47322500 CPU: 55150.6, 0.00887344/step Wall: 55150.6, 0.00887344/step, 6.59962 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47322500 1888.6835 10298.9908 6859.2214 91.7714 -67675.6738 -716.3329 0.0000 0.0000 22128.9251 -27124.4144 312.7150 -49253.3395 -26948.9936 310.3582 41.9505 37.5211 310666.3682 -10.1787 -9.6101 PRESSURE: 47323000 -163.019 -29.8258 203.015 -29.8258 -326.266 395.968 203.015 395.968 -219.851 GPRESSURE: 47323000 -107.636 161.81 218.217 17.5365 -430.46 413.071 150.249 458.575 -135.343 PRESSAVG: 47323000 67.8857 -8.72227 -38.5801 -8.72227 -4.68729 18.3164 -38.5801 18.3164 0.552513 GPRESSAVG: 47323000 65.5315 -7.35374 -41.4283 -11.2406 -4.2681 17.8863 -36.5473 16.1201 2.20167 TIMING: 47323000 CPU: 55155.1, 0.00885006/step Wall: 55155.1, 0.00885006/step, 6.581 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47323000 1889.7105 10360.3144 6789.4863 79.1451 -67662.0921 -611.9696 0.0000 0.0000 21888.9957 -27266.4097 309.3245 -49155.4054 -27096.9753 309.5545 -236.3789 -224.4794 311544.7904 21.2503 21.1550 PRESSURE: 47323500 -130.274 -197.545 -30.7179 -197.545 161.678 153.43 -30.7179 153.43 -87.3878 GPRESSURE: 47323500 -233.155 -146.742 -91.6538 -249.686 51.3624 162.576 -11.1684 158.969 135.578 PRESSAVG: 47323500 58.8953 -57.3955 -29.8631 -57.3955 -15.3398 31.269 -29.8631 31.269 -8.43092 GPRESSAVG: 47323500 58.8525 -57.2839 -27.3216 -57.1956 -16.8989 31.4947 -30.724 30.5248 -8.81587 TIMING: 47323500 CPU: 55159.5, 0.00883959/step Wall: 55159.5, 0.00883959/step, 6.57199 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47323500 1889.7481 10278.6827 6879.3051 87.6369 -67514.1714 -613.4138 0.0000 0.0000 21806.5785 -27185.6340 308.1598 -48992.2125 -27016.9364 310.1057 -18.6613 -15.4048 311264.9448 11.7082 11.0459 LDB: ============= START OF LOAD BALANCING ============== 55163.2 LDB: ============== END OF LOAD BALANCING =============== 55163.2 LDB: =============== DONE WITH MIGRATION ================ 55163.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55163.6 LDB: Largest compute 280 load 0.041375 is 13.8% of average load 0.300190 LDB: Average compute 0.011327 is 3.8% of average load 0.300190 LDB: TIME 55163.6 LOAD: AVG 0.30019 MAX 0.320395 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55163.6 LOAD: AVG 0.30019 MAX 0.320395 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55163.6 LOAD: AVG 0.30019 MAX 0.317501 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55163.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55163.6 PRESSURE: 47324000 -364.767 131.233 -280.711 131.233 107.43 413.054 -280.711 413.054 -241.913 GPRESSURE: 47324000 -407.359 173.656 -177.792 37.6794 145.424 324.862 -311.143 259.7 -136.64 PRESSAVG: 47324000 -11.1963 -9.3529 11.3617 -9.3529 -33.3435 6.49599 11.3617 6.49599 -10.4717 GPRESSAVG: 47324000 -9.91455 -9.70265 12.5403 -8.13251 -33.714 6.97768 9.81624 5.73092 -10.3315 TIMING: 47324000 CPU: 55163.9, 0.00889963/step Wall: 55163.9, 0.00889963/step, 6.61539 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47324000 1832.8637 10446.5144 6913.6490 90.1805 -67659.0015 -716.7649 0.0000 0.0000 21701.9123 -27390.6465 306.6807 -49092.5588 -27221.5502 309.4572 -166.4164 -132.8584 311393.6857 -18.3371 -17.9867 PRESSURE: 47324500 -234.04 -96.1976 -131.469 -96.1976 45.0869 55.1736 -131.469 55.1736 -70.4892 GPRESSURE: 47324500 -350.494 -305.647 -184.336 -17.9035 207.182 -67.9128 -333.968 23.4769 -107.976 PRESSAVG: 47324500 -70.555 -12.7087 -5.63499 -12.7087 49.2159 13.3905 -5.63499 13.3905 24.8819 GPRESSAVG: 47324500 -73.2932 -12.7369 -4.94292 -13.7828 49.6543 12.8862 -5.49758 14.7061 25.1326 TIMING: 47324500 CPU: 55168.4, 0.00884839/step Wall: 55168.4, 0.00884839/step, 6.57608 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47324500 1855.1910 10336.7768 6881.4540 87.5940 -67790.9102 -492.3072 0.0000 0.0000 21961.0089 -27161.1925 310.3421 -49122.2014 -26982.8069 309.8679 -86.4808 -83.7627 312584.0401 1.1809 0.4979 WRITING COORDINATES TO DCD FILE AT STEP 47325000 WRITING COORDINATES TO RESTART FILE AT STEP 47325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47325000 -70.1942 -91.2239 219.036 -91.2239 -140.079 -445.248 219.036 -445.248 -318.311 GPRESSURE: 47325000 -173.32 -259.571 182.118 123.108 -24.3896 -431.543 169.79 -389.721 -334.006 PRESSAVG: 47325000 -0.967525 -53.8175 -12.1956 -53.8175 -11.5284 35.3447 -12.1956 35.3447 -15.8357 GPRESSAVG: 47325000 -0.908089 -54.0796 -13.8412 -52.0561 -11.2296 36.1543 -11.9662 35.9499 -16.2589 TIMING: 47325000 CPU: 55172.8, 0.00889691/step Wall: 55172.8, 0.00889691/step, 6.6109 hours remaining, 3762.992188 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: 47325000 1848.9828 10305.7104 6864.0855 82.1631 -67556.6248 -810.6187 0.0000 0.0000 21934.2847 -27332.0170 309.9645 -49266.3017 -27152.5325 309.3951 -176.1949 -177.2386 311459.3919 -9.4439 -9.4655 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47325000 LDB: ============= START OF LOAD BALANCING ============== 55177.4 LDB: ============== END OF LOAD BALANCING =============== 55177.4 LDB: =============== DONE WITH MIGRATION ================ 55177.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55177.8 LDB: Largest compute 280 load 0.040661 is 13.5% of average load 0.300561 LDB: Average compute 0.011344 is 3.8% of average load 0.300561 LDB: TIME 55177.8 LOAD: AVG 0.300561 MAX 0.324447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55177.8 LOAD: AVG 0.300561 MAX 0.324447 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55177.8 LOAD: AVG 0.300561 MAX 0.317689 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55177.8 LDB: =============== DONE WITH MIGRATION ================ 55177.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47325500 -191.119 -292.285 235.493 -292.285 -323.615 -189.802 235.493 -189.802 -112.684 GPRESSURE: 47325500 -155.644 -292.623 131.636 -234.733 -138.696 -149.964 286.653 -184.378 -233.095 PRESSAVG: 47325500 -59.1115 -0.284785 12.4419 -0.284785 42.9933 19.1486 12.4419 19.1486 41.6357 GPRESSAVG: 47325500 -58.048 0.909294 13.429 -0.634984 43.6561 20.1108 11.5027 21.4112 40.5808 TIMING: 47325500 CPU: 55177.3, 0.00890883/step Wall: 55177.3, 0.00890883/step, 6.61852 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47325500 1890.5635 10332.3991 6938.3623 77.1800 -67641.8455 -687.0098 0.0000 0.0000 22154.1996 -26936.1508 313.0722 -49090.3504 -26762.4941 310.2057 -209.1395 -175.8120 311420.4995 8.5059 8.7296 PRESSURE: 47326000 -504.39 109.306 -64.9886 109.306 -690.885 25.2661 -64.9886 25.2661 -354.518 GPRESSURE: 47326000 -511.638 180.948 -98.8284 77.6262 -561.446 127.34 107.903 -55.5996 -347.233 PRESSAVG: 47326000 -25.9143 -48.3327 15.1136 -48.3327 9.03463 29.4965 15.1136 29.4965 31.8829 GPRESSAVG: 47326000 -26.8726 -49.0948 13.3995 -47.1874 8.97492 29.3695 14.8235 29.594 30.2329 TIMING: 47326000 CPU: 55181.7, 0.00894189/step Wall: 55181.7, 0.00894189/step, 6.64184 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47326000 1891.9521 10447.9389 6849.2388 77.4854 -67578.7941 -814.1034 0.0000 0.0000 22055.9345 -27070.3478 311.6835 -49126.2823 -26898.5056 310.4082 -516.5975 -473.4390 311965.2479 5.0011 4.1117 PRESSURE: 47326500 -86.3368 235.101 240.872 235.101 6.61733 -43.7122 240.872 -43.7122 -209.85 GPRESSURE: 47326500 -53.2213 431.086 62.9889 248.287 -89.1491 -23.7457 168.055 -176.017 -162.101 PRESSAVG: 47326500 -2.47113 31.1809 -24.7221 31.1809 45.7188 -3.29194 -24.7221 -3.29194 21.5601 GPRESSAVG: 47326500 -3.88958 30.8838 -20.6325 30.0779 46.8942 -5.1667 -25.016 -5.24741 23.378 TIMING: 47326500 CPU: 55186.2, 0.008933/step Wall: 55186.2, 0.008933/step, 6.63399 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47326500 1823.0736 10355.3176 6893.8118 85.0176 -67725.2335 -733.0914 0.0000 0.0000 22031.3854 -27269.7189 311.3366 -49301.1043 -27088.1943 309.8646 -96.5232 -101.4906 309586.5276 21.6026 22.1275 LDB: ============= START OF LOAD BALANCING ============== 55191.7 LDB: ============== END OF LOAD BALANCING =============== 55191.7 LDB: =============== DONE WITH MIGRATION ================ 55191.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55192.1 LDB: Largest compute 121 load 0.037575 is 12.5% of average load 0.300726 LDB: Average compute 0.011320 is 3.8% of average load 0.300726 LDB: TIME 55192.1 LOAD: AVG 0.300726 MAX 0.323618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55192.1 LOAD: AVG 0.300726 MAX 0.323618 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55192.1 LOAD: AVG 0.300726 MAX 0.318729 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55192.1 LDB: =============== DONE WITH MIGRATION ================ 55192.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47327000 -338.012 -2.02241 -265.577 -2.02241 -750.264 -87.9657 -265.577 -87.9657 511.865 GPRESSURE: 47327000 -425.433 32.5602 -109.216 107.595 -605.032 -87.5252 -148.105 -164.531 497.367 PRESSAVG: 47327000 110.091 51.0176 -52.8816 51.0176 -123.455 -13.6309 -52.8816 -13.6309 21.162 GPRESSAVG: 47327000 110.14 51.0657 -53.2356 54.9491 -123.777 -14.0445 -53.4157 -13.6246 21.4464 TIMING: 47327000 CPU: 55190.7, 0.00897585/step Wall: 55190.7, 0.00897585/step, 6.66457 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47327000 1870.5975 10252.4476 6882.1403 81.4684 -67274.2887 -762.4617 0.0000 0.0000 22061.0934 -26889.0032 311.7564 -48950.0966 -26723.3629 309.7774 -192.1372 -177.6993 312741.1414 2.5993 2.6032 PRESSURE: 47327500 -26.6118 -87.9627 -238.886 -87.9627 147.512 91.0372 -238.886 91.0372 411.669 GPRESSURE: 47327500 55.4435 -54.6105 -448.231 41.2721 201.016 31.7254 -524.117 48.8124 325.092 PRESSAVG: 47327500 11.6638 -5.25731 -42.1094 -5.25731 37.6384 44.7161 -42.1094 44.7161 -20.5163 GPRESSAVG: 47327500 11.0849 -4.42698 -41.1888 -5.40974 38.3939 44.9007 -43.5091 43.2932 -20.5588 TIMING: 47327500 CPU: 55195.1, 0.00890317/step Wall: 55195.1, 0.00890317/step, 6.60936 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47327500 1882.9471 10290.1228 6838.8169 83.6725 -67690.7682 -513.8215 0.0000 0.0000 21993.8577 -27115.1726 310.8063 -49109.0303 -26950.0312 310.6793 177.5229 193.8505 310625.4427 9.5953 9.6400 PRESSURE: 47328000 395.137 215.309 -317.74 215.309 198.321 -139.903 -317.74 -139.903 549.771 GPRESSURE: 47328000 378.323 313.063 -247.926 44.547 175.919 -95.5949 -316.079 -173.31 587.142 PRESSAVG: 47328000 26.3257 15.4452 23.3743 15.4452 -28.2008 16.9765 23.3743 16.9765 -17.7856 GPRESSAVG: 47328000 24.8434 15.8666 21.509 13.4182 -28.6374 15.8577 24.1448 16.5546 -15.9243 TIMING: 47328000 CPU: 55199.6, 0.00887692/step Wall: 55199.6, 0.00887692/step, 6.58865 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47328000 1900.5484 10377.7003 6970.3383 79.8706 -67787.8654 -500.0878 0.0000 0.0000 21911.1163 -27048.3793 309.6370 -48959.4957 -26877.5437 310.0258 381.0763 380.4616 311361.1609 -6.5536 -6.5728 PRESSURE: 47328500 -30.2678 259.982 258.823 259.982 -111.166 -12.923 258.823 -12.923 279.604 GPRESSURE: 47328500 -22.8091 64.8525 235.842 154.955 -47.9881 -63.828 411.163 -0.826522 254.904 PRESSAVG: 47328500 -19.5857 -4.68199 7.02659 -4.68199 5.98618 14.8612 7.02659 14.8612 -28.0212 GPRESSAVG: 47328500 -18.7293 -4.27965 7.2558 -1.64818 6.79252 12.6594 6.39985 15.6118 -27.1532 TIMING: 47328500 CPU: 55204, 0.00887479/step Wall: 55204, 0.00887479/step, 6.58584 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47328500 1877.0557 10368.5557 6857.1026 94.8004 -67518.2950 -742.0839 0.0000 0.0000 22055.3533 -27007.5112 311.6753 -49062.8645 -26834.5831 310.9731 46.0570 61.3689 311824.1970 -13.8736 -13.0300 LDB: ============= START OF LOAD BALANCING ============== 55206 LDB: ============== END OF LOAD BALANCING =============== 55206 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55206 LDB: ============= START OF LOAD BALANCING ============== 55206.3 LDB: Largest compute 116 load 0.039635 is 13.2% of average load 0.299713 LDB: Average compute 0.011327 is 3.8% of average load 0.299713 LDB: TIME 55206.3 LOAD: AVG 0.299713 MAX 0.323252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55206.3 LOAD: AVG 0.299713 MAX 0.323252 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55206.3 LOAD: AVG 0.299713 MAX 0.317622 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55206.3 LDB: =============== DONE WITH MIGRATION ================ 55206.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47329000 410.078 68.0782 16.2304 68.0782 -374.984 -240.54 16.2304 -240.54 187.67 GPRESSURE: 47329000 603.465 -100.528 -95.5861 0.458179 -431.297 -178.289 -59.4712 -239.645 50.4925 PRESSAVG: 47329000 -23.124 -20.8491 -42.3977 -20.8491 -49.352 -53.8457 -42.3977 -53.8457 -10.1977 GPRESSAVG: 47329000 -21.7171 -20.1348 -42.6659 -21.738 -49.87 -52.1475 -43.8583 -52.7356 -10.2394 TIMING: 47329000 CPU: 55208.5, 0.00892018/step Wall: 55208.5, 0.00892018/step, 6.61828 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47329000 1896.7471 10422.6244 6836.6279 96.2510 -67844.0191 -435.9650 0.0000 0.0000 22062.6896 -26965.0442 311.7790 -49027.7338 -26798.7174 311.9081 74.2545 74.2201 312207.1969 -27.5579 -27.2755 PRESSURE: 47329500 337.508 53.4991 288.67 53.4991 -68.9957 225.654 288.67 225.654 -479.953 GPRESSURE: 47329500 368.011 95.5382 367.353 -0.966149 -158.988 -1.25048 248.948 133.837 -440.224 PRESSAVG: 47329500 35.948 -64.3932 2.63812 -64.3932 -1.39604 34.4058 2.63812 34.4058 30.2745 GPRESSAVG: 47329500 34.4095 -63.9236 3.05541 -62.4955 -2.71905 33.6713 3.46303 34.813 33.1066 TIMING: 47329500 CPU: 55212.9, 0.00885547/step Wall: 55212.9, 0.00885547/step, 6.56904 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47329500 1934.2533 10385.9710 6934.7787 91.9306 -67882.4047 -599.1409 0.0000 0.0000 21815.1459 -27319.4661 308.2808 -49134.6121 -27154.2967 310.7648 -70.4803 -77.0669 310131.5794 21.6088 21.5990 WRITING COORDINATES TO DCD FILE AT STEP 47330000 WRITING COORDINATES TO RESTART FILE AT STEP 47330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47330000 -785.457 28.3754 -591.133 28.3754 -408.648 -181.438 -591.133 -181.438 -148.39 GPRESSURE: 47330000 -861.089 -141.642 -531.778 153.552 -186.636 -130.806 -216.892 -213.463 -237.766 PRESSAVG: 47330000 -22.5297 -12.5567 -70.2189 -12.5567 -16.0773 61.1715 -70.2189 61.1715 0.289412 GPRESSAVG: 47330000 -24.2583 -11.1002 -68.269 -13.1017 -15.987 61.9276 -68.2219 58.4419 -0.116286 TIMING: 47330000 CPU: 55217.4, 0.00895009/step Wall: 55217.4, 0.00895009/step, 6.63799 hours remaining, 3762.992188 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: 47330000 1887.1565 10421.8107 6857.4913 84.7674 -67716.2004 -613.7354 0.0000 0.0000 21837.8941 -27240.8157 308.6023 -49078.7098 -27067.1813 310.0701 -447.4981 -428.4968 310738.5548 -12.7725 -13.4539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47330000 LDB: ============= START OF LOAD BALANCING ============== 55220.2 LDB: ============== END OF LOAD BALANCING =============== 55220.2 LDB: =============== DONE WITH MIGRATION ================ 55220.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55220.6 LDB: Largest compute 110 load 0.038224 is 12.6% of average load 0.302168 LDB: Average compute 0.011393 is 3.8% of average load 0.302168 LDB: TIME 55220.6 LOAD: AVG 0.302168 MAX 0.324534 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55220.6 LOAD: AVG 0.302168 MAX 0.324534 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55220.6 LOAD: AVG 0.302168 MAX 0.320143 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55220.6 LDB: =============== DONE WITH MIGRATION ================ 55220.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47330500 495.24 -53.6515 -236.403 -53.6515 -290.287 406.658 -236.403 406.658 -254.134 GPRESSURE: 47330500 511.158 -128.511 -185.167 -205.935 -233.461 435.137 -71.3644 209.535 -260.61 PRESSAVG: 47330500 -79.8976 8.98343 -31.1993 8.98343 49.3935 18.2678 -31.1993 18.2678 -40.1646 GPRESSAVG: 47330500 -79.1742 9.90982 -29.7914 6.82814 46.8873 16.7261 -32.6486 19.0814 -39.0131 TIMING: 47330500 CPU: 55221.8, 0.00894481/step Wall: 55221.8, 0.00894481/step, 6.63282 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47330500 1845.4978 10401.5540 6868.7559 73.1648 -67791.7968 -630.6953 0.0000 0.0000 22054.3868 -27179.1328 311.6617 -49233.5197 -26989.8791 309.6596 -16.3934 5.6954 309922.7568 -23.5563 -23.7667 PRESSURE: 47331000 205.28 -563.925 21.9806 -563.925 91.18 77.1734 21.9806 77.1734 192.005 GPRESSURE: 47331000 261.461 -522.068 49.6211 -563.951 77.5588 66.8674 40.5897 206.86 127.653 PRESSAVG: 47331000 -49.262 39.7127 -78.3369 39.7127 66.8203 -5.27844 -78.3369 -5.27844 -31.2194 GPRESSAVG: 47331000 -49.2843 39.0765 -77.0326 40.9628 68.1296 -6.71357 -77.8183 -4.35365 -31.7549 TIMING: 47331000 CPU: 55226.3, 0.00887625/step Wall: 55226.3, 0.00887625/step, 6.58075 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47331000 1917.6803 10229.0836 6869.8669 81.3591 -67708.4418 -660.1421 0.0000 0.0000 22063.4744 -27207.1195 311.7901 -49270.5939 -27034.3216 310.4637 162.8216 155.5577 311249.2532 -4.5537 -4.3032 PRESSURE: 47331500 -40.7429 -10.5796 173.922 -10.5796 -512.785 57.2318 173.922 57.2318 -201.107 GPRESSURE: 47331500 -17.7721 39.7433 102.94 92.7743 -510.116 -29.3048 14.7224 -14.1226 -139.509 PRESSAVG: 47331500 -37.113 -50.4152 33.2684 -50.4152 38.2885 20.858 33.2684 20.858 7.30492 GPRESSAVG: 47331500 -35.3223 -49.9296 30.5753 -51.0031 38.0427 21.4976 31.9174 23.2264 6.13335 TIMING: 47331500 CPU: 55230.7, 0.00887055/step Wall: 55230.7, 0.00887055/step, 6.57529 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47331500 1868.0803 10399.2876 6816.6073 93.3896 -67669.4915 -657.7091 0.0000 0.0000 21733.6736 -27416.1622 307.1295 -49149.8358 -27241.0056 310.0407 -251.5448 -222.4658 312120.6312 2.8268 2.9513 LDB: ============= START OF LOAD BALANCING ============== 55234.4 LDB: ============== END OF LOAD BALANCING =============== 55234.4 LDB: =============== DONE WITH MIGRATION ================ 55234.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55234.8 LDB: Largest compute 2559 load 0.044275 is 14.7% of average load 0.300486 LDB: Average compute 0.011344 is 3.8% of average load 0.300486 LDB: TIME 55234.8 LOAD: AVG 0.300486 MAX 0.320009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55234.8 LOAD: AVG 0.300486 MAX 0.320009 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55234.8 LOAD: AVG 0.300486 MAX 0.318128 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55234.8 LDB: =============== DONE WITH MIGRATION ================ 55234.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47332000 210.01 -154.982 12.4688 -154.982 560.434 47.9261 12.4688 47.9261 693.265 GPRESSURE: 47332000 221.999 -24.4005 -142.841 -385.371 521.762 135.765 -135.823 -26.1959 710.073 PRESSAVG: 47332000 -19.4102 -6.97878 -42.8547 -6.97878 -46.3926 41.0367 -42.8547 41.0367 10.2775 GPRESSAVG: 47332000 -23.2737 -7.00791 -42.5316 -6.2326 -44.6295 42.7723 -43.282 39.5693 11.7327 TIMING: 47332000 CPU: 55235.2, 0.00894405/step Wall: 55235.2, 0.00894405/step, 6.62853 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47332000 1870.5652 10390.7042 6878.6344 79.5070 -67666.6378 -664.2868 0.0000 0.0000 22025.9310 -27085.5828 311.2596 -49111.5138 -26918.6062 309.3025 487.9029 484.6111 311541.0914 -18.5084 -18.7235 PRESSURE: 47332500 349.431 44.4548 115.071 44.4548 236.659 270.117 115.071 270.117 -163.612 GPRESSURE: 47332500 320.529 24.0738 13.8272 -62.5102 379.882 105.837 105.216 227.074 -209.243 PRESSAVG: 47332500 18.5398 14.5327 -72.1447 14.5327 -8.60513 63.3513 -72.1447 63.3513 1.85959 GPRESSAVG: 47332500 17.5937 15.2823 -74.2434 15.3893 -9.64597 63.7583 -72.8851 61.6969 1.79744 TIMING: 47332500 CPU: 55239.7, 0.00896845/step Wall: 55239.7, 0.00896845/step, 6.64537 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47332500 1850.8303 10498.9377 6861.0070 76.3224 -67521.2017 -711.4195 0.0000 0.0000 22136.4332 -26809.0906 312.8211 -48945.5238 -26641.4001 310.8054 140.8261 163.7228 311891.7847 3.9314 3.2484 PRESSURE: 47333000 412.428 81.5415 -128.326 81.5415 -125.436 -183.2 -128.326 -183.2 343.522 GPRESSURE: 47333000 189.804 -160.258 -105.5 -55.4813 61.4722 -283.81 -31.2553 -133.85 411.643 PRESSAVG: 47333000 36.8184 -52.2919 -95.8743 -52.2919 -17.3554 105.753 -95.8743 105.753 -23.4023 GPRESSAVG: 47333000 36.0803 -51.0854 -95.9867 -54.0584 -15.2275 106.846 -95.169 102.881 -21.7311 TIMING: 47333000 CPU: 55244.1, 0.0089544/step Wall: 55244.1, 0.0089544/step, 6.63372 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47333000 1850.8191 10475.2950 6895.2381 89.2343 -67729.5168 -583.3596 0.0000 0.0000 22157.5282 -26844.7618 313.1192 -49002.2900 -26664.9721 312.2318 210.1712 220.9732 310980.8434 -1.3131 -0.2928 LDB: ============= START OF LOAD BALANCING ============== 55248.8 LDB: ============== END OF LOAD BALANCING =============== 55248.8 LDB: =============== DONE WITH MIGRATION ================ 55248.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55249.2 LDB: Largest compute 280 load 0.039389 is 13.0% of average load 0.302471 LDB: Average compute 0.011407 is 3.8% of average load 0.302471 LDB: TIME 55249.2 LOAD: AVG 0.302471 MAX 0.32839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55249.2 LOAD: AVG 0.302471 MAX 0.32839 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55249.2 LOAD: AVG 0.302471 MAX 0.31908 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55249.2 LDB: =============== DONE WITH MIGRATION ================ 55249.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47333500 -696.922 -332.13 39.2206 -332.13 -142.632 -62.505 39.2206 -62.505 302.584 GPRESSURE: 47333500 -660.287 -434.248 121.797 -319.309 -80.6256 68.4055 -36.4007 152.482 247.042 PRESSAVG: 47333500 -28.4683 -59.3855 34.6288 -59.3855 35.9697 8.7117 34.6288 8.7117 -7.44194 GPRESSAVG: 47333500 -27.3802 -58.6269 34.4264 -59.5095 37.0195 8.06813 34.154 8.38706 -5.72398 TIMING: 47333500 CPU: 55248.6, 0.00898131/step Wall: 55248.6, 0.00898131/step, 6.65241 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47333500 1877.2914 10372.3015 6898.6282 90.8604 -67879.7594 -561.5346 0.0000 0.0000 21925.5689 -27276.6436 309.8413 -49202.2124 -27105.8105 311.8497 -178.9898 -164.6236 310140.0512 0.0198 1.3051 PRESSURE: 47334000 175.111 -357.363 164.529 -357.363 424.992 -6.41941 164.529 -6.41941 10.7279 GPRESSURE: 47334000 99.2377 -394.211 204.712 -334.361 460.987 -80.2335 374.293 -10.2823 123.082 PRESSAVG: 47334000 -6.46596 -49.6523 38.1772 -49.6523 23.9417 -4.3809 38.1772 -4.3809 -11.6095 GPRESSAVG: 47334000 -8.29459 -48.6127 38.3782 -50.9644 22.8206 -3.7364 38.6787 -8.88 -11.3658 TIMING: 47334000 CPU: 55253.1, 0.00889078/step Wall: 55253.1, 0.00889078/step, 6.58412 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47334000 1921.6805 10461.5848 6936.2321 88.4863 -67921.6690 -487.6922 0.0000 0.0000 21924.6087 -27076.7689 309.8277 -49001.3776 -26905.8744 310.3933 203.6102 227.7691 311219.2602 1.9554 1.0534 PRESSURE: 47334500 -231.972 -128.468 -167.585 -128.468 53.4234 265.393 -167.585 265.393 -360.383 GPRESSURE: 47334500 -65.1303 -169.87 -64.4582 -216.502 9.50569 401.48 -210.551 288.071 -434.359 PRESSAVG: 47334500 -32.0417 -7.43616 24.4127 -7.43616 -1.47102 3.72049 24.4127 3.72049 -3.84106 GPRESSAVG: 47334500 -33.295 -8.29571 24.9505 -7.18035 -1.68158 4.91343 24.6278 4.84479 -3.63634 TIMING: 47334500 CPU: 55257.5, 0.00883508/step Wall: 55257.5, 0.00883508/step, 6.54164 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47334500 1882.5772 10478.4388 6765.0268 82.4720 -67802.4990 -557.1803 0.0000 0.0000 21937.3055 -27213.8590 310.0071 -49151.1645 -27051.1216 310.5642 -179.6438 -163.3279 311399.9507 -12.4513 -12.8710 LDB: ============= START OF LOAD BALANCING ============== 55263 LDB: ============== END OF LOAD BALANCING =============== 55263 LDB: =============== DONE WITH MIGRATION ================ 55263 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55263.3 LDB: Largest compute 280 load 0.041379 is 13.7% of average load 0.301596 LDB: Average compute 0.011408 is 3.8% of average load 0.301596 LDB: TIME 55263.3 LOAD: AVG 0.301596 MAX 0.329756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55263.3 LOAD: AVG 0.301596 MAX 0.329756 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55263.3 LOAD: AVG 0.301596 MAX 0.319365 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55263.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55263.4 PRESSURE: 47335000 -61.2683 100.347 35.6451 100.347 -437.29 -53.2687 35.6451 -53.2687 -191.522 GPRESSURE: 47335000 0.800278 105.951 141.373 95.9321 -322.177 -237.218 -121.056 -108.489 -237.266 PRESSAVG: 47335000 -69.21 -68.4525 12.6666 -68.4525 47.8622 -27.1296 12.6666 -27.1296 -9.56161 GPRESSAVG: 47335000 -70.5922 -67.7306 12.2065 -66.4542 45.3359 -25.82 12.0731 -28.3133 -7.3866 TIMING: 47335000 CPU: 55261.9, 0.0088895/step Wall: 55261.9, 0.0088895/step, 6.5807 hours remaining, 3762.992188 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: 47335000 1875.7569 10472.1223 6878.4819 99.3770 -67924.7263 -572.7233 0.0000 0.0000 21885.5171 -27286.1944 309.2753 -49171.7115 -27117.4791 310.6155 -230.0267 -186.2141 310088.4780 -10.3031 -10.8810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47335000 WRITING COORDINATES TO DCD FILE AT STEP 47335000 WRITING COORDINATES TO RESTART FILE AT STEP 47335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47335500 -456.671 402.585 -490.858 402.585 -393.014 113.947 -490.858 113.947 -420.907 GPRESSURE: 47335500 -470.534 429.521 -464.68 218.38 -382.583 97.5737 -667.296 -63.7779 -388.228 PRESSAVG: 47335500 -67.8596 -58.6255 -9.73514 -58.6255 95.68 -9.71989 -9.73514 -9.71989 -6.36383 GPRESSAVG: 47335500 -66.7399 -58.3643 -8.21216 -57.3534 96.7591 -11.3899 -11.1831 -8.6687 -7.85686 TIMING: 47335500 CPU: 55266.4, 0.00896308/step Wall: 55266.4, 0.00896308/step, 6.63392 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47335500 1921.8377 10287.9257 6853.8801 86.8414 -67791.8177 -611.6893 0.0000 0.0000 22121.6757 -27131.3465 312.6126 -49253.0222 -26967.2457 310.5236 -423.5306 -413.7817 310963.2574 7.1522 7.3874 PRESSURE: 47336000 -427.828 -167.64 143.434 -167.64 234.178 138.087 143.434 138.087 61.3982 GPRESSURE: 47336000 -318.536 -203.349 175.344 -151.456 168.116 71.8613 190.865 104.92 -25.4468 PRESSAVG: 47336000 19.6872 -9.57498 -1.80243 -9.57498 23.9605 -6.2066 -1.80243 -6.2066 37.684 GPRESSAVG: 47336000 19.6724 -9.99861 -2.9128 -9.33102 23.5162 -5.14259 1.35293 -7.12703 38.0574 TIMING: 47336000 CPU: 55270.8, 0.00883627/step Wall: 55270.8, 0.00883627/step, 6.53884 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47336000 1957.5040 10342.8881 6871.2903 91.3458 -67701.8438 -771.8245 0.0000 0.0000 21967.5312 -27243.1089 310.4343 -49210.6402 -27069.7881 310.0704 -44.0839 -58.6225 309309.5029 27.1106 27.0820 PRESSURE: 47336500 -140.62 -414.577 173.858 -414.577 253.709 199.442 173.858 199.442 -142.494 GPRESSURE: 47336500 33.247 -586.907 185.459 -406.13 243.8 71.6892 79.2108 334.062 -211.472 PRESSAVG: 47336500 -21.2365 -0.59014 16.0844 -0.59014 19.8063 -6.62971 16.0844 -6.62971 -6.12425 GPRESSAVG: 47336500 -20.7252 -1.02601 14.7677 -1.98624 21.1188 -6.7874 13.2846 -3.55282 -5.32045 TIMING: 47336500 CPU: 55275.3, 0.00885254/step Wall: 55275.3, 0.00885254/step, 6.54965 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47336500 1892.5968 10265.4464 6977.4631 81.3568 -67665.9555 -615.1615 0.0000 0.0000 22216.7678 -26847.4859 313.9564 -49064.2538 -26676.4553 311.6929 -9.8016 21.8584 309985.4990 -2.5181 -1.6423 LDB: ============= START OF LOAD BALANCING ============== 55277.2 LDB: ============== END OF LOAD BALANCING =============== 55277.2 LDB: =============== DONE WITH MIGRATION ================ 55277.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55277.6 LDB: Largest compute 280 load 0.043006 is 14.2% of average load 0.301830 LDB: Average compute 0.011363 is 3.8% of average load 0.301830 LDB: TIME 55277.6 LOAD: AVG 0.30183 MAX 0.334975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55277.6 LOAD: AVG 0.30183 MAX 0.334975 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55277.6 LOAD: AVG 0.30183 MAX 0.319685 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55277.6 LDB: =============== DONE WITH MIGRATION ================ 55277.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47337000 724.845 99.7026 -530.449 99.7026 482.938 -284.525 -530.449 -284.525 1379.72 GPRESSURE: 47337000 837.818 16.0428 -590.585 -18.9289 542.69 -310.181 -334.956 -169.252 1265.93 PRESSAVG: 47337000 -63.2468 -13.3453 -47.5829 -13.3453 26.9887 -38.4646 -47.5829 -38.4646 -21.5386 GPRESSAVG: 47337000 -63.643 -13.6447 -48.0436 -13.1558 25.6725 -39.6448 -46.1572 -38.8509 -20.5902 TIMING: 47337000 CPU: 55279.7, 0.00888329/step Wall: 55279.7, 0.00888329/step, 6.57117 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47337000 1848.2879 10368.8697 6886.0985 89.3118 -68077.0688 -194.8882 0.0000 0.0000 22064.5349 -27014.8542 311.8051 -49079.3891 -26835.8408 311.1101 862.5024 882.1458 310790.5928 -19.2656 -19.5202 PRESSURE: 47337500 -398.778 -465.613 -193.659 -465.613 -241.033 -428.379 -193.659 -428.379 315.088 GPRESSURE: 47337500 -411.078 -387.503 -353.934 -446.726 -234.99 -315.069 41.5558 -343.787 362.95 PRESSAVG: 47337500 -3.32981 -96.5996 -119.979 -96.5996 -15.1238 -79.6941 -119.979 -79.6941 -24.305 GPRESSAVG: 47337500 -2.79336 -95.3703 -121.577 -97.5667 -15.5123 -79.4815 -117.792 -78.9248 -24.7412 TIMING: 47337500 CPU: 55284.2, 0.00891485/step Wall: 55284.2, 0.00891485/step, 6.59327 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47337500 1837.2330 10235.7275 6848.4288 85.4101 -67735.6442 -628.9285 0.0000 0.0000 21873.0501 -27484.7233 309.0991 -49357.7733 -27316.3354 310.1758 -108.2413 -94.3726 311280.0656 -14.2529 -14.3489 PRESSURE: 47338000 -11.6488 -182.453 -390.944 -182.453 -809.632 -68.0821 -390.944 -68.0821 -429.381 GPRESSURE: 47338000 -48.3227 -36.5082 -185.146 -258.93 -801.305 -225.095 -353.731 -209.048 -384.449 PRESSAVG: 47338000 4.22683 -60.36 15.3762 -60.36 -47.8106 8.50073 15.3762 8.50073 14.016 GPRESSAVG: 47338000 1.03768 -59.1563 14.6477 -57.9099 -46.8711 8.57345 14.4088 10.3837 13.9798 TIMING: 47338000 CPU: 55288.6, 0.00886025/step Wall: 55288.6, 0.00886025/step, 6.55166 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47338000 1818.8541 10338.3711 6893.0756 83.5941 -67290.6082 -814.6378 0.0000 0.0000 21829.8444 -27141.5067 308.4886 -48971.3512 -26966.1291 309.7322 -416.8871 -411.3591 311706.1857 -9.8559 -10.6179 LDB: ============= START OF LOAD BALANCING ============== 55291.4 LDB: ============== END OF LOAD BALANCING =============== 55291.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55291.4 LDB: ============= START OF LOAD BALANCING ============== 55291.8 LDB: Largest compute 280 load 0.041461 is 13.8% of average load 0.301263 LDB: Average compute 0.011369 is 3.8% of average load 0.301263 LDB: TIME 55291.8 LOAD: AVG 0.301263 MAX 0.333633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55291.8 LOAD: AVG 0.301263 MAX 0.333633 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55291.8 LOAD: AVG 0.301263 MAX 0.31894 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55291.8 LDB: =============== DONE WITH MIGRATION ================ 55291.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47338500 567.05 -453.391 -153.282 -453.391 650.142 -705.818 -153.282 -705.818 -280.558 GPRESSURE: 47338500 621.247 -390.111 -177.095 -549.982 518.28 -633.1 -24.1397 -420.141 -183.923 PRESSAVG: 47338500 -26.0312 -39.4016 38.954 -39.4016 21.9481 -15.6757 38.954 -15.6757 -14.0016 GPRESSAVG: 47338500 -27.0027 -41.3662 40.2329 -39.7684 22.5174 -16.822 39.5083 -14.7637 -14.1039 TIMING: 47338500 CPU: 55293.1, 0.00892653/step Wall: 55293.1, 0.00892653/step, 6.59943 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47338500 1878.5082 10298.0941 6870.8407 77.1231 -67635.3620 -599.5163 0.0000 0.0000 21824.6523 -27285.6599 308.4152 -49110.3122 -27116.0118 309.0016 312.2114 318.5348 310774.6879 -6.0282 -6.1964 PRESSURE: 47339000 -392.19 183.293 62.3997 183.293 331.578 -160.763 62.3997 -160.763 473.284 GPRESSURE: 47339000 -427.731 131.987 -105.239 174.818 473.309 -121.131 121.748 -241.201 411.036 PRESSAVG: 47339000 -23.2456 -12.6156 -6.92428 -12.6156 1.53018 11.8311 -6.92428 11.8311 -1.02367 GPRESSAVG: 47339000 -22.8018 -10.1226 -7.01666 -8.93855 2.96323 11.4186 -7.92632 12.1058 -2.06705 TIMING: 47339000 CPU: 55297.5, 0.00886269/step Wall: 55297.5, 0.00886268/step, 6.551 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47339000 1867.4934 10256.8754 6842.1629 84.9776 -67750.5516 -607.1699 0.0000 0.0000 22101.1012 -27205.1110 312.3218 -49306.2122 -27038.2540 309.8535 137.5573 152.2048 310780.4369 -7.5797 -7.3019 PRESSURE: 47339500 -153.907 -230.541 57.0881 -230.541 -191.658 214.607 57.0881 214.607 -507.751 GPRESSURE: 47339500 -219.528 -113.703 -22.9909 -139.584 -200.767 155.939 -91.3329 144.841 -380.515 PRESSAVG: 47339500 23.1362 -31.5448 -1.07375 -31.5448 -48.985 4.98459 -1.07375 4.98459 -14.0665 GPRESSAVG: 47339500 23.6448 -32.9594 -1.62046 -31.9019 -50.1588 4.22723 -1.72238 5.15361 -14.181 TIMING: 47339500 CPU: 55301.9, 0.00890106/step Wall: 55301.9, 0.00890106/step, 6.57813 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47339500 1867.1616 10377.8264 6872.0766 90.3565 -67551.8881 -779.5777 0.0000 0.0000 21940.0843 -27183.9605 310.0464 -49124.0448 -27011.5704 310.1016 -284.4387 -266.9368 311326.1537 -13.3051 -13.5650 LDB: ============= START OF LOAD BALANCING ============== 55305.7 LDB: ============== END OF LOAD BALANCING =============== 55305.7 LDB: =============== DONE WITH MIGRATION ================ 55305.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55306 LDB: Largest compute 2469 load 0.037665 is 12.5% of average load 0.300578 LDB: Average compute 0.011358 is 3.8% of average load 0.300578 LDB: TIME 55306 LOAD: AVG 0.300578 MAX 0.318446 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55306 LOAD: AVG 0.300578 MAX 0.318446 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55306 LOAD: AVG 0.300578 MAX 0.318446 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55306 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55306.1 WRITING COORDINATES TO DCD FILE AT STEP 47340000 WRITING COORDINATES TO RESTART FILE AT STEP 47340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47340000 -881.608 -237.448 284.629 -237.448 -240.099 40.8049 284.629 40.8049 -560.299 GPRESSURE: 47340000 -673.864 -181.747 286.685 -214.261 -461.698 -190.739 151.735 3.3906 -489.871 PRESSAVG: 47340000 28.3718 -102.697 14.3634 -102.697 -14.7826 -21.8625 14.3634 -21.8625 -37.847 GPRESSAVG: 47340000 28.853 -103.884 15.4993 -102.75 -14.8515 -22.7695 14.2684 -19.6531 -35.3066 TIMING: 47340000 CPU: 55306.4, 0.00895458/step Wall: 55306.4, 0.00895458/step, 6.61644 hours remaining, 3762.992188 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: 47340000 1939.5851 10294.6738 6757.8599 87.6923 -67590.5414 -638.4744 0.0000 0.0000 21816.5375 -27332.6672 308.3005 -49149.2047 -27160.1152 309.3513 -560.6688 -541.8111 311753.9102 -8.0859 -7.1017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47340000 PRESSURE: 47340500 -364.291 105.231 -488.822 105.231 477.317 573.101 -488.822 573.101 -100.856 GPRESSURE: 47340500 -279.683 164.91 -408.325 74.7379 426.88 542.937 -436.682 408.306 -145.014 PRESSAVG: 47340500 4.39243 -85.2568 47.3163 -85.2568 -5.27873 -41.4666 47.3163 -41.4666 1.98637 GPRESSAVG: 47340500 3.88872 -83.4082 46.2542 -86.0401 -6.39744 -40.5858 47.6689 -40.2035 2.5409 TIMING: 47340500 CPU: 55310.9, 0.00890904/step Wall: 55310.9, 0.00890904/step, 6.58155 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47340500 1914.5509 10375.4398 6838.9503 78.2689 -67815.3137 -595.3419 0.0000 0.0000 21794.1024 -27409.3432 307.9835 -49203.4456 -27243.7814 308.7631 4.0567 0.7276 310723.4813 0.3667 0.0107 PRESSURE: 47341000 -59.0355 322.855 -85.7996 322.855 74.0865 40.0375 -85.7996 40.0375 -693.321 GPRESSURE: 47341000 -208.986 187.87 -102.522 224.004 210.602 82.2501 -52.3453 3.35206 -675.444 PRESSAVG: 47341000 54.5941 -82.865 10.4361 -82.865 51.5599 14.214 10.4361 14.214 -3.24788 GPRESSAVG: 47341000 52.8459 -81.9822 10.8067 -82.8788 50.9877 15.3319 9.79977 14.4107 -4.95628 TIMING: 47341000 CPU: 55315.3, 0.00890148/step Wall: 55315.3, 0.00890148/step, 6.57473 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47341000 1826.6014 10349.4000 6895.1318 93.0918 -67573.6715 -743.6705 0.0000 0.0000 21868.1054 -27285.0115 309.0292 -49153.1169 -27111.5447 309.3438 -226.0901 -224.6093 311484.6260 34.3020 32.9591 LDB: ============= START OF LOAD BALANCING ============== 55319.9 LDB: ============== END OF LOAD BALANCING =============== 55319.9 LDB: =============== DONE WITH MIGRATION ================ 55320 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55320.3 LDB: Largest compute 280 load 0.042003 is 14.0% of average load 0.300586 LDB: Average compute 0.011316 is 3.8% of average load 0.300586 LDB: TIME 55320.3 LOAD: AVG 0.300586 MAX 0.328066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55320.3 LOAD: AVG 0.300586 MAX 0.328066 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55320.3 LOAD: AVG 0.300586 MAX 0.316988 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55320.3 LDB: =============== DONE WITH MIGRATION ================ 55320.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47341500 -451.331 -504.518 -191.996 -504.518 39.2141 -392.348 -191.996 -392.348 -91.9863 GPRESSURE: 47341500 -409.139 -395.865 -154.65 -520.505 126.566 -312.744 -84.3368 -271.493 -177.543 PRESSAVG: 47341500 -5.41601 17.4322 -43.1737 17.4322 14.4257 -22.5599 -43.1737 -22.5599 14.0468 GPRESSAVG: 47341500 -5.36427 18.5086 -44.7073 16.6088 15.0544 -21.3924 -41.9579 -24.1534 13.7175 TIMING: 47341500 CPU: 55319.8, 0.00893908/step Wall: 55319.8, 0.00893908/step, 6.60126 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47341500 1880.6705 10368.4089 6828.0336 80.2825 -67389.3875 -763.5263 0.0000 0.0000 21922.4416 -27073.0767 309.7971 -48995.5183 -26901.7506 309.8570 -168.0344 -153.3720 312379.9229 7.6855 7.8026 PRESSURE: 47342000 152.878 35.8215 86.5083 35.8215 -187.832 -204.266 86.5083 -204.266 88.8837 GPRESSURE: 47342000 21.3643 133.572 152.315 93.8687 -59.9468 -170.325 -49.0949 -175.912 116.448 PRESSAVG: 47342000 -70.1288 -17.6759 11.6965 -17.6759 63.662 -18.7729 11.6965 -18.7729 0.468197 GPRESSAVG: 47342000 -69.5433 -19.1126 10.6158 -17.9097 64.0906 -19.2906 10.571 -16.9386 -1.23621 TIMING: 47342000 CPU: 55324.2, 0.00888284/step Wall: 55324.2, 0.00888284/step, 6.5585 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47342000 1830.2999 10428.0473 6883.3766 77.9952 -67674.6717 -568.6137 0.0000 0.0000 21789.5272 -27234.0392 307.9188 -49023.5663 -27061.5101 309.5114 17.9767 25.9551 311588.6619 -1.9995 -2.2296 PRESSURE: 47342500 -11.9122 -276.222 82.895 -276.222 230.771 -34.037 82.895 -34.037 -418.829 GPRESSURE: 47342500 -224.898 -132.374 186.187 -416.559 350.914 43.2236 134.239 152.52 -362.461 PRESSAVG: 47342500 -78.3814 43.3186 53.7434 43.3186 -14.5971 34.1223 53.7434 34.1223 -20.541 GPRESSAVG: 47342500 -77.3233 42.7006 52.4312 42.251 -15.2381 34.8549 54.2391 34.5021 -20.3943 TIMING: 47342500 CPU: 55328.7, 0.00887551/step Wall: 55328.7, 0.00887551/step, 6.55186 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47342500 1885.5776 10434.8811 6895.7163 76.5898 -67674.6347 -644.5013 0.0000 0.0000 21909.7593 -27116.6120 309.6179 -49026.3713 -26958.5157 309.5331 -66.6567 -78.8150 311553.2623 -37.8399 -37.6519 LDB: ============= START OF LOAD BALANCING ============== 55334.2 LDB: ============== END OF LOAD BALANCING =============== 55334.2 LDB: =============== DONE WITH MIGRATION ================ 55334.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55334.5 LDB: Largest compute 280 load 0.040058 is 13.4% of average load 0.299893 LDB: Average compute 0.011331 is 3.8% of average load 0.299893 LDB: TIME 55334.5 LOAD: AVG 0.299893 MAX 0.320891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55334.6 LOAD: AVG 0.299893 MAX 0.320891 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55334.6 LOAD: AVG 0.299893 MAX 0.317548 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55334.6 LDB: =============== DONE WITH MIGRATION ================ 55334.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47343000 -91.4249 -88.996 -40.1163 -88.996 -51.7209 -7.47978 -40.1163 -7.47978 128.295 GPRESSURE: 47343000 -7.22019 30.2699 -58.3103 47.269 -25.5498 -95.4019 -211.629 -55.7722 96.3955 PRESSAVG: 47343000 16.3002 -8.41251 23.5549 -8.41251 -16.7636 33.4351 23.5549 33.4351 -2.46406 GPRESSAVG: 47343000 17.5896 -7.28971 23.1495 -8.2286 -17.2632 31.5968 24.5273 32.6559 -3.75341 TIMING: 47343000 CPU: 55333.2, 0.00895338/step Wall: 55333.2, 0.00895338/step, 6.60809 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47343000 1853.4708 10391.8989 6825.5132 101.0670 -67777.5083 -746.8384 0.0000 0.0000 22153.2104 -27199.1863 313.0582 -49352.3967 -27024.9191 310.3799 -4.9502 21.2085 310676.7621 -0.9758 -1.1424 PRESSURE: 47343500 -188.39 122.015 570.177 122.015 268.424 -42.3039 570.177 -42.3039 -43.9588 GPRESSURE: 47343500 -289.214 139.409 683.303 44.3976 380.064 57.3188 451.689 -320.734 -33.6953 PRESSAVG: 47343500 28.2274 -9.13353 18.1691 -9.13353 20.2591 9.87261 18.1691 9.87261 0.201294 GPRESSAVG: 47343500 27.8164 -10.0523 15.8516 -9.63928 20.3693 12.8306 16.1839 8.63974 0.24515 TIMING: 47343500 CPU: 55337.6, 0.00892496/step Wall: 55337.6, 0.00892496/step, 6.58588 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47343500 1911.2404 10472.0553 6841.1128 75.6083 -67830.3777 -492.7724 0.0000 0.0000 21914.1877 -27108.9456 309.6805 -49023.1333 -26940.8176 310.6199 12.0251 19.0514 310229.1840 16.2293 16.1436 PRESSURE: 47344000 395.774 403.991 238.722 403.991 57.0936 -49.0851 238.722 -49.0851 109.896 GPRESSURE: 47344000 391.948 240.781 -45.1286 74.482 162.798 -134.771 239.771 -115.507 29.7637 PRESSAVG: 47344000 -51.5444 -46.1629 33.4437 -46.1629 31.7477 25.1018 33.4437 25.1018 -1.96024 GPRESSAVG: 47344000 -51.262 -47.8958 30.8165 -43.5681 32.4419 23.8224 33.853 24.162 -1.1875 TIMING: 47344000 CPU: 55342.1, 0.00894271/step Wall: 55342.1, 0.00894271/step, 6.59773 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47344000 1864.7594 10480.5159 6936.7997 80.0456 -67773.6432 -541.7207 0.0000 0.0000 21829.8489 -27123.3944 308.4886 -48953.2432 -26956.8578 310.4433 187.5879 194.8364 310816.2338 -7.2523 -6.6692 PRESSURE: 47344500 273.062 -214.517 -71.5899 -214.517 409.387 -0.337999 -71.5899 -0.337999 179.061 GPRESSURE: 47344500 371.082 -19.2062 -8.08307 -215.134 512.273 87.8842 -0.217555 59.879 105.29 PRESSAVG: 47344500 -24.6388 -34.3328 29.364 -34.3328 15.1575 21.6815 29.364 21.6815 -8.64466 GPRESSAVG: 47344500 -25.2533 -33.2086 32.2845 -38.5685 13.6385 20.2172 28.2773 20.9748 -8.52884 TIMING: 47344500 CPU: 55346.5, 0.00887157/step Wall: 55346.5, 0.00887157/step, 6.54402 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47344500 1924.4628 10411.6525 6859.8571 74.2237 -67599.5123 -659.8033 0.0000 0.0000 21827.4491 -27161.6705 308.4547 -48989.1196 -26990.5097 309.9609 287.1702 329.5485 311371.6742 -6.0420 -6.7145 LDB: ============= START OF LOAD BALANCING ============== 55348.5 LDB: ============== END OF LOAD BALANCING =============== 55348.5 LDB: =============== DONE WITH MIGRATION ================ 55348.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55348.8 LDB: Largest compute 280 load 0.041878 is 13.9% of average load 0.301219 LDB: Average compute 0.011361 is 3.8% of average load 0.301219 LDB: TIME 55348.8 LOAD: AVG 0.301219 MAX 0.323634 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55348.8 LOAD: AVG 0.301219 MAX 0.323634 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55348.8 LOAD: AVG 0.301219 MAX 0.317726 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55348.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55348.8 WRITING COORDINATES TO DCD FILE AT STEP 47345000 WRITING COORDINATES TO RESTART FILE AT STEP 47345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47345000 -368.187 -201.982 -2.37919 -201.982 117.145 145.504 -2.37919 145.504 41.0288 GPRESSURE: 47345000 -268.209 -232.941 -23.8916 -127.685 77.1071 216.62 -10.2997 199.341 -10.7803 PRESSAVG: 47345000 28.7918 -67.9403 3.16598 -67.9403 46.1206 0.429798 3.16598 0.429798 -3.07397 GPRESSAVG: 47345000 29.6782 -67.8588 2.20155 -68.1489 45.8813 2.06754 3.87419 0.0156745 -3.53081 TIMING: 47345000 CPU: 55351, 0.00895815/step Wall: 55351, 0.00895815/step, 6.60663 hours remaining, 3762.992188 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: 47345000 1827.5259 10280.6115 6835.9220 80.1256 -67464.6993 -727.2644 0.0000 0.0000 22093.8236 -27073.9553 312.2190 -49167.7789 -26899.7166 309.5648 -70.0043 -67.2940 312323.3080 23.9461 24.0095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47345000 PRESSURE: 47345500 -705.755 215.369 -344.878 215.369 -34.7985 -380.509 -344.878 -380.509 -403.77 GPRESSURE: 47345500 -703.765 83.8946 -424.182 268.066 -33.3144 -296.429 -309.178 -196.693 -383.698 PRESSAVG: 47345500 -76.7223 -28.4447 45.7304 -28.4447 77.193 -24.1627 45.7304 -24.1627 -4.88587 GPRESSAVG: 47345500 -79.469 -27.8391 47.3496 -28.2258 75.3916 -23.2656 47.3164 -24.6121 -4.1086 TIMING: 47345500 CPU: 55355.4, 0.00888422/step Wall: 55355.4, 0.00888422/step, 6.55088 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47345500 1899.9938 10338.6055 6863.0306 82.3070 -67273.2963 -932.3773 0.0000 0.0000 21792.4988 -27229.2380 307.9608 -49021.7367 -27057.0837 309.8577 -381.4411 -373.5922 311569.9025 -1.4717 -2.7287 PRESSURE: 47346000 -252.823 -514.032 -67.8231 -514.032 167.75 -149.229 -67.8231 -149.229 200.92 GPRESSURE: 47346000 -107.356 -354.829 73.8622 -484.038 138.175 -170.095 -75.9927 8.6723 165.051 PRESSAVG: 47346000 -71.8702 15.9157 -50.1513 15.9157 49.8402 -35.207 -50.1513 -35.207 -10.0275 GPRESSAVG: 47346000 -73.4418 16.3966 -47.8486 17.0727 51.1697 -36.4813 -51.2411 -35.5857 -12.3549 TIMING: 47346000 CPU: 55359.9, 0.0089606/step Wall: 55359.9, 0.0089606/step, 6.60595 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47346000 1911.8472 10394.4634 6833.5464 75.5303 -67685.2260 -556.7908 0.0000 0.0000 21971.0072 -27055.6225 310.4834 -49026.6296 -26883.2893 310.2291 38.6156 65.2899 311898.2845 -10.6858 -11.5423 LDB: ============= START OF LOAD BALANCING ============== 55362.8 LDB: ============== END OF LOAD BALANCING =============== 55362.8 LDB: =============== DONE WITH MIGRATION ================ 55362.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55363.1 LDB: Largest compute 280 load 0.040396 is 13.5% of average load 0.299766 LDB: Average compute 0.011321 is 3.8% of average load 0.299766 LDB: TIME 55363.1 LOAD: AVG 0.299766 MAX 0.323053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55363.1 LOAD: AVG 0.299766 MAX 0.323053 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55363.1 LOAD: AVG 0.299766 MAX 0.317382 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55363.1 LDB: =============== DONE WITH MIGRATION ================ 55363.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47346500 -129.18 -336.969 141.463 -336.969 -331.763 -151.978 141.463 -151.978 -405.112 GPRESSURE: 47346500 -75.468 -300.491 149.664 -127.95 -196.609 -41.8533 92.0716 -28.3877 -469.285 PRESSAVG: 47346500 -17.5892 -93.322 -46.6344 -93.322 59.8017 -25.4304 -46.6344 -25.4304 -1.99612 GPRESSAVG: 47346500 -15.7638 -94.0275 -47.2993 -93.9119 57.6402 -25.4347 -45.7336 -24.7371 -3.14689 TIMING: 47346500 CPU: 55364.4, 0.0089351/step Wall: 55364.4, 0.0089351/step, 6.58591 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47346500 1890.9852 10387.5925 6865.9436 79.1624 -68022.9350 -420.7955 0.0000 0.0000 22043.3736 -27176.6733 311.5060 -49220.0469 -27013.5471 310.5871 -288.6847 -247.1207 311128.8819 13.4055 12.9098 PRESSURE: 47347000 -181.707 -211.882 -150.603 -211.882 -782.721 -32.7383 -150.603 -32.7383 154.176 GPRESSURE: 47347000 -185.376 -169.478 -187.339 -111.762 -685.692 -53.7099 -37.0941 -174.119 102.804 PRESSAVG: 47347000 -21.996 -33.1693 -16.3823 -33.1693 28.5627 -17.0093 -16.3823 -17.0093 0.842164 GPRESSAVG: 47347000 -22.486 -34.4065 -15.9226 -34.2668 29.9563 -16.2174 -17.1862 -19.0324 2.42445 TIMING: 47347000 CPU: 55368.8, 0.00881149/step Wall: 55368.8, 0.00881149/step, 6.49358 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47347000 1872.7051 10298.5421 6824.7940 83.1092 -67595.5238 -724.2549 0.0000 0.0000 21955.4990 -27285.1292 310.2642 -49240.6283 -27107.4162 310.8870 -270.0842 -256.0879 311890.3030 2.4696 3.2983 PRESSURE: 47347500 -166.167 -578.227 89.9284 -578.227 -72.5454 -46.277 89.9284 -46.277 105.023 GPRESSURE: 47347500 -288.515 -463.428 -3.80226 -542.966 119.337 59.638 21.6772 10.3446 34.7548 PRESSAVG: 47347500 40.9327 -9.89671 -71.933 -9.89671 -17.2304 -11.2785 -71.933 -11.2785 7.22399 GPRESSAVG: 47347500 40.8533 -9.9926 -71.4667 -8.37141 -17.4145 -11.3527 -72.1601 -10.636 8.42758 TIMING: 47347500 CPU: 55373.2, 0.00884891/step Wall: 55373.2, 0.00884891/step, 6.51992 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47347500 1916.6866 10384.6031 6837.4004 77.2756 -67677.1102 -556.0843 0.0000 0.0000 21931.4188 -27085.8100 309.9240 -49017.2288 -26923.5572 310.1999 -44.5630 -44.8078 312839.3873 10.3088 10.6221 LDB: ============= START OF LOAD BALANCING ============== 55376.9 LDB: ============== END OF LOAD BALANCING =============== 55376.9 LDB: =============== DONE WITH MIGRATION ================ 55376.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55377.3 LDB: Largest compute 280 load 0.039610 is 13.2% of average load 0.299791 LDB: Average compute 0.011350 is 3.8% of average load 0.299791 LDB: TIME 55377.3 LOAD: AVG 0.299791 MAX 0.322785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55377.3 LOAD: AVG 0.299791 MAX 0.322785 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55377.3 LOAD: AVG 0.299791 MAX 0.317385 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55377.3 LDB: =============== DONE WITH MIGRATION ================ 55377.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47348000 -369.751 14.3334 49.3768 14.3334 -613.673 -428.171 49.3768 -428.171 112.201 GPRESSURE: 47348000 -473.51 -2.38756 190.76 32.0135 -337.677 -260.066 166.954 -319.412 -8.26033 PRESSAVG: 47348000 -15.4425 -10.2009 -38.2637 -10.2009 -29.8932 19.6525 -38.2637 19.6525 10.5605 GPRESSAVG: 47348000 -14.2933 -9.60455 -36.7524 -11.2487 -31.0919 20.1128 -37.5695 19.3824 11.0729 TIMING: 47348000 CPU: 55377.7, 0.00891424/step Wall: 55377.7, 0.00891424/step, 6.56682 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47348000 1809.2447 10262.7790 6838.5549 94.1136 -67888.2634 -429.9258 0.0000 0.0000 21939.4679 -27374.0292 310.0377 -49313.4971 -27211.2930 310.3912 -290.4078 -273.1493 311964.7957 -11.5917 -11.4374 PRESSURE: 47348500 -238.017 105.004 580.89 105.004 25.167 -36.0152 580.89 -36.0152 -268.007 GPRESSURE: 47348500 -129.243 -27.4644 634.899 62.113 154.421 63.2261 369.586 20.6659 -383.885 PRESSAVG: 47348500 63.0987 1.04026 -28.9485 1.04026 22.9759 45.2688 -28.9485 45.2688 3.04077 GPRESSAVG: 47348500 63.2118 2.20789 -30.7986 0.422161 20.3309 46.8534 -29.8149 43.068 3.84621 TIMING: 47348500 CPU: 55382.1, 0.00889456/step Wall: 55382.1, 0.00889456/step, 6.55109 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47348500 1956.5126 10361.9030 6791.1676 83.4212 -67936.5983 -412.3481 0.0000 0.0000 21915.2055 -27240.7364 309.6948 -49155.9419 -27067.3030 310.7848 -160.2856 -119.5692 310770.2772 29.7051 29.1296 PRESSURE: 47349000 -654.67 171.724 201.305 171.724 41.6464 634.826 201.305 634.826 -504.523 GPRESSURE: 47349000 -491.827 -27.3389 264.986 235.885 -91.6797 701.104 107.85 568.605 -500.799 PRESSAVG: 47349000 -12.6771 41.9613 28.2479 41.9613 79.6895 84.8266 28.2479 84.8266 -31.9685 GPRESSAVG: 47349000 -13.5375 44.3831 28.4895 42.6635 80.2057 83.7783 27.9779 88.8015 -32.9174 TIMING: 47349000 CPU: 55386.6, 0.00894471/step Wall: 55386.6, 0.00894471/step, 6.58678 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47349000 1943.8681 10366.3611 6820.7626 84.6726 -67906.7848 -601.6798 0.0000 0.0000 22114.3278 -27178.4725 312.5087 -49292.8003 -26998.1570 310.6109 -372.5154 -361.4353 311139.6560 11.6813 11.2502 LDB: ============= START OF LOAD BALANCING ============== 55391.2 LDB: ============== END OF LOAD BALANCING =============== 55391.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55391.2 LDB: ============= START OF LOAD BALANCING ============== 55391.6 LDB: Largest compute 280 load 0.041831 is 13.9% of average load 0.300534 LDB: Average compute 0.011354 is 3.8% of average load 0.300534 LDB: TIME 55391.6 LOAD: AVG 0.300534 MAX 0.324628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55391.6 LOAD: AVG 0.300534 MAX 0.324628 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55391.6 LOAD: AVG 0.300534 MAX 0.318289 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55391.6 LDB: =============== DONE WITH MIGRATION ================ 55391.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47349500 -865.173 -515.925 18.0675 -515.925 38.4216 -51.5357 18.0675 -51.5357 -358.945 GPRESSURE: 47349500 -600.123 -345.144 82.5887 -351.15 -50.2669 -105.237 -13.352 -160.625 -453.466 PRESSAVG: 47349500 45.2237 27.6386 77.9875 27.6386 -1.96543 43.1695 77.9875 43.1695 -16.443 GPRESSAVG: 47349500 44.1846 25.7943 78.1722 27.7527 -2.4465 41.8983 80.0628 43.6452 -15.6849 TIMING: 47349500 CPU: 55391.1, 0.00892757/step Wall: 55391.1, 0.00892757/step, 6.57292 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47349500 1866.8107 10268.9547 6844.1794 67.3427 -67740.9113 -636.3784 0.0000 0.0000 22032.0353 -27297.9670 311.3458 -49330.0022 -27117.3906 309.4048 -395.2322 -367.9520 311760.6147 8.9384 8.6844 WRITING COORDINATES TO DCD FILE AT STEP 47350000 WRITING COORDINATES TO RESTART FILE AT STEP 47350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47350000 -904.15 403.878 -264.335 403.878 885.681 -43.7082 -264.335 -43.7082 74.0986 GPRESSURE: 47350000 -794.485 550.486 -325.03 291.409 733.727 -101.53 -106.167 -46.7914 117.152 PRESSAVG: 47350000 -54.4851 33.5404 -49.8716 33.5404 27.8434 -22.8353 -49.8716 -22.8353 -17.7227 GPRESSAVG: 47350000 -54.8552 34.0765 -50.0659 31.5098 28.4831 -24.122 -49.0394 -21.3253 -17.6618 TIMING: 47350000 CPU: 55395.5, 0.00896892/step Wall: 55395.5, 0.00896892/step, 6.60212 hours remaining, 3762.992188 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: 47350000 1833.3042 10371.2791 6847.0955 100.3374 -67672.6053 -635.7149 0.0000 0.0000 21893.7580 -27262.5460 309.3917 -49156.3040 -27091.7882 309.0985 18.5432 18.7981 310923.5153 -14.7881 -14.6780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47350000 WRITING VELOCITIES TO RESTART FILE AT STEP 47350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47350500 141.304 -182.179 -28.0932 -182.179 350.19 -126.381 -28.0932 -126.381 -125.341 GPRESSURE: 47350500 198.26 -120.522 32.0725 -136.546 405.387 -140.409 -67.5554 -263.801 -177.863 PRESSAVG: 47350500 -2.62883 -5.73409 74.4006 -5.73409 7.55844 10.9586 74.4006 10.9586 -9.45867 GPRESSAVG: 47350500 -1.71152 -6.10191 74.3669 -5.30668 5.58576 11.2702 75.0343 8.91599 -10.4284 TIMING: 47350500 CPU: 55400, 0.00890085/step Wall: 55400, 0.00890085/step, 6.55078 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47350500 1833.2342 10344.8178 6785.0224 79.6849 -67655.1728 -699.9473 0.0000 0.0000 21834.9856 -27477.3751 308.5612 -49312.3607 -27291.7700 309.9523 122.0511 141.9282 311051.5271 -1.5097 -2.1847 LDB: ============= START OF LOAD BALANCING ============== 55405.5 LDB: ============== END OF LOAD BALANCING =============== 55405.5 LDB: =============== DONE WITH MIGRATION ================ 55405.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55405.9 LDB: Largest compute 2535 load 0.039172 is 13.1% of average load 0.299978 LDB: Average compute 0.011313 is 3.8% of average load 0.299978 LDB: TIME 55405.9 LOAD: AVG 0.299978 MAX 0.335733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55405.9 LOAD: AVG 0.299978 MAX 0.335733 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55405.9 LOAD: AVG 0.299978 MAX 0.317855 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55405.9 LDB: =============== DONE WITH MIGRATION ================ 55405.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47351000 342.407 -88.1148 89.8887 -88.1148 -640.799 130.143 89.8887 130.143 377.668 GPRESSURE: 47351000 177.564 -58.7417 42.9108 -14.5281 -292.189 113.835 19.3766 100.474 239.974 PRESSAVG: 47351000 -55.9307 -11.006 105.898 -11.006 -23.1895 17.2474 105.898 17.2474 10.7531 GPRESSAVG: 47351000 -57.6912 -12.0696 106.021 -9.32716 -21.7349 17.5884 106.624 20.5396 12.9851 TIMING: 47351000 CPU: 55404.5, 0.00893119/step Wall: 55404.5, 0.00893119/step, 6.57187 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47351000 1981.5142 10259.4262 6836.0252 87.5041 -67764.5453 -409.1743 0.0000 0.0000 21952.9627 -27056.2871 310.2284 -49009.2498 -26889.6156 310.1860 26.4254 41.7830 310525.8544 -22.7890 -22.1470 PRESSURE: 47351500 -85.8326 -258.894 -92.2508 -258.894 85.1277 300.337 -92.2508 300.337 29.2128 GPRESSURE: 47351500 -68.5263 -181.885 -61.8233 -177.55 136.033 157.921 44.3183 454.255 1.77831 PRESSAVG: 47351500 41.0278 -61.2016 -33.1433 -61.2016 -27.5335 40.01 -33.1433 40.01 31.4226 GPRESSAVG: 47351500 40.4218 -62.3171 -32.4985 -62.4445 -27.6594 39.3986 -30.8864 39.4478 30.7025 TIMING: 47351500 CPU: 55408.9, 0.00894427/step Wall: 55408.9, 0.00894427/step, 6.58025 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47351500 1824.1870 10393.7669 6789.3373 77.7181 -67650.3870 -739.6537 0.0000 0.0000 22009.1724 -27295.8591 311.0227 -49305.0314 -27114.8606 311.6981 9.5027 23.0949 310593.8880 14.9723 14.4883 PRESSURE: 47352000 -107.126 -256.505 307.723 -256.505 316.711 -206.368 307.723 -206.368 -291.596 GPRESSURE: 47352000 -99.8136 -20.511 344.104 -312.477 218.517 -178.659 364.449 -363.855 -162.298 PRESSAVG: 47352000 -6.18634 -45.1058 63.9972 -45.1058 56.1021 34.3325 63.9972 34.3325 -8.17934 GPRESSAVG: 47352000 -6.25422 -43.2373 61.04 -45.7491 56.9369 34.6083 63.2802 33.8209 -6.45461 TIMING: 47352000 CPU: 55413.4, 0.00896078/step Wall: 55413.4, 0.00896078/step, 6.59115 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47352000 1804.5875 10379.8346 6861.5914 82.2190 -67983.8722 -469.2459 0.0000 0.0000 21815.9042 -27508.9813 308.2916 -49324.8856 -27343.1650 310.1454 -27.3371 -14.5315 310468.1652 13.9121 14.7427 PRESSURE: 47352500 -402.618 -523.356 254.268 -523.356 359.254 -116.356 254.268 -116.356 448.448 GPRESSURE: 47352500 -247.625 -591.443 258.224 -521.105 301.389 -13.1376 312.569 -129.088 403.177 PRESSAVG: 47352500 -32.3813 25.4282 39.4972 25.4282 66.8671 92.3137 39.4972 92.3137 35.4476 GPRESSAVG: 47352500 -31.2016 25.2989 41.1301 24.602 68.1753 92.5019 39.9647 90.8856 35.5444 TIMING: 47352500 CPU: 55417.9, 0.00895788/step Wall: 55417.9, 0.00895788/step, 6.58778 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47352500 1860.9432 10105.6335 6798.7138 84.5590 -67627.5509 -636.8578 0.0000 0.0000 21944.5729 -27469.9862 310.1098 -49414.5591 -27293.3754 309.2553 135.0283 152.3137 310687.0755 23.3111 24.1727 LDB: ============= START OF LOAD BALANCING ============== 55419.8 LDB: ============== END OF LOAD BALANCING =============== 55419.8 LDB: =============== DONE WITH MIGRATION ================ 55419.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55420.2 LDB: Largest compute 280 load 0.043712 is 14.6% of average load 0.299827 LDB: Average compute 0.011362 is 3.8% of average load 0.299827 LDB: TIME 55420.2 LOAD: AVG 0.299827 MAX 0.326542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55420.2 LOAD: AVG 0.299827 MAX 0.326542 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55420.2 LOAD: AVG 0.299827 MAX 0.317466 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55420.2 LDB: =============== DONE WITH MIGRATION ================ 55420.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47353000 -586.355 228.472 -40.2891 228.472 -46.6516 -261.451 -40.2891 -261.451 246.426 GPRESSURE: 47353000 -495.254 184.206 -26.5689 227.568 -119.752 -163.788 190.552 -297.656 262.042 PRESSAVG: 47353000 -26.5816 -0.395785 -21.6843 -0.395785 61.3344 -1.55273 -21.6843 -1.55273 11.0932 GPRESSAVG: 47353000 -24.8982 -2.93739 -21.4161 0.087386 60.161 -2.23355 -24.1289 -2.77011 12.0048 TIMING: 47353000 CPU: 55422.4, 0.00900175/step Wall: 55422.4, 0.00900175/step, 6.61879 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47353000 1885.8016 10476.2945 6826.2020 87.6689 -67880.3162 -657.4995 0.0000 0.0000 21957.1469 -27304.7017 310.2875 -49261.8487 -27139.3695 309.5393 -128.8600 -117.6543 310173.0898 15.2820 15.7559 PRESSURE: 47353500 -437.53 119.432 86.3342 119.432 -313.842 -113.118 86.3342 -113.118 -635.189 GPRESSURE: 47353500 -474.658 164.812 97.99 67.9058 -244.344 -92.1267 167.154 -55.6917 -637.415 PRESSAVG: 47353500 -45.3775 -37.1169 97.3028 -37.1169 10.4694 -4.56697 97.3028 -4.56697 -4.98035 GPRESSAVG: 47353500 -46.0131 -35.3252 96.3252 -37.9103 12.8571 -3.73291 97.6002 -3.99123 -5.29971 TIMING: 47353500 CPU: 55426.9, 0.00895371/step Wall: 55426.9, 0.00895371/step, 6.58222 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47353500 1896.9086 10393.1615 6838.4508 82.7080 -67385.3682 -850.8048 0.0000 0.0000 21934.2752 -27090.6690 309.9643 -49024.9441 -26929.3639 310.6680 -462.1868 -452.1389 312095.9178 -13.2962 -12.8186 PRESSURE: 47354000 -23.5311 150.596 -41.9613 150.596 -102.937 -38.6277 -41.9613 -38.6277 -599.197 GPRESSURE: 47354000 -11.3073 111.283 -129.948 73.8575 -130.547 -97.8272 -46.1772 -105.572 -535.716 PRESSAVG: 47354000 3.63276 34.2087 14.7541 34.2087 -28.78 105.024 14.7541 105.024 -28.6536 GPRESSAVG: 47354000 7.768 34.5091 15.1724 33.3373 -28.5223 106.406 18.1279 104.166 -27.0913 TIMING: 47354000 CPU: 55431.3, 0.00891775/step Wall: 55431.3, 0.00891775/step, 6.55455 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47354000 1846.7492 10399.4548 6882.9009 79.0743 -67663.4605 -521.7135 0.0000 0.0000 22190.2004 -26786.7944 313.5809 -48976.9948 -26625.1816 310.7213 -241.8882 -225.8568 312315.4344 -17.9336 -15.9485 LDB: ============= START OF LOAD BALANCING ============== 55434.2 LDB: ============== END OF LOAD BALANCING =============== 55434.2 LDB: =============== DONE WITH MIGRATION ================ 55434.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55434.5 LDB: Largest compute 2542 load 0.040218 is 13.4% of average load 0.300967 LDB: Average compute 0.011326 is 3.8% of average load 0.300967 LDB: TIME 55434.5 LOAD: AVG 0.300967 MAX 0.318965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55434.5 LOAD: AVG 0.300967 MAX 0.318965 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55434.5 LOAD: AVG 0.300967 MAX 0.318965 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55434.5 LDB: =============== DONE WITH MIGRATION ================ 55434.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47354500 320.143 -20.0602 -15.1138 -20.0602 -156.633 -41.3947 -15.1138 -41.3947 3.90911 GPRESSURE: 47354500 265.106 50.3325 -170.229 45.9901 -127.191 23.8987 51.6226 -113.415 72.0855 PRESSAVG: 47354500 53.972 50.4675 26.7573 50.4675 -1.99254 104.538 26.7573 104.538 17.6141 GPRESSAVG: 47354500 54.3024 52.1074 26.4905 49.6334 -1.64847 102.514 25.0108 107.827 17.2395 TIMING: 47354500 CPU: 55435.8, 0.00895596/step Wall: 55435.8, 0.00895596/step, 6.58139 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47354500 1918.9122 10447.7810 6819.9583 84.4438 -67526.1736 -689.1547 0.0000 0.0000 21999.6577 -26944.5752 310.8883 -48944.2330 -26773.9475 311.2643 55.8065 70.0002 312366.6996 23.1979 23.2978 WRITING COORDINATES TO DCD FILE AT STEP 47355000 WRITING COORDINATES TO RESTART FILE AT STEP 47355000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47355000 479.666 246.021 235.318 246.021 468.577 46.5412 235.318 46.5412 397.799 GPRESSURE: 47355000 612.632 133.677 296.265 379.447 253.356 79.5587 250.802 57.104 436.638 PRESSAVG: 47355000 39.1974 49.5846 36.1283 49.5846 -32.0304 24.6218 36.1283 24.6218 -28.4921 GPRESSAVG: 47355000 39.5959 47.892 36.8916 49.8967 -33.0702 24.1394 38.0496 24.2789 -27.9035 TIMING: 47355000 CPU: 55440.3, 0.00901795/step Wall: 55440.3, 0.00901795/step, 6.62569 hours remaining, 3762.992188 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: 47355000 1831.6027 10416.5102 6864.6256 74.9907 -67748.7851 -468.7839 0.0000 0.0000 22102.7049 -26927.1347 312.3445 -49029.8396 -26756.4115 311.2695 448.6807 434.2086 311835.1721 -7.1083 -7.1259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47355000 WRITING VELOCITIES TO RESTART FILE AT STEP 47355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47355500 535.459 -43.623 -92.8058 -43.623 -285.362 -273.485 -92.8058 -273.485 -126.386 GPRESSURE: 47355500 441.727 -27.7988 -106.722 -34.1637 -67.7526 -165.021 -146.335 -229.327 -210.201 PRESSAVG: 47355500 4.79719 3.2666 85.61 3.2666 6.05068 18.0595 85.61 18.0595 -3.36607 GPRESSAVG: 47355500 5.05171 5.06829 86.5716 5.58446 7.14732 18.623 85.0694 17.6217 -4.82386 TIMING: 47355500 CPU: 55444.8, 0.00886382/step Wall: 55444.8, 0.00886382/step, 6.51122 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47355500 1866.9684 10450.2501 6848.4498 80.4306 -67569.3492 -670.7167 0.0000 0.0000 21779.9281 -27214.0389 307.7832 -48993.9670 -27050.0033 310.6488 41.2373 54.5913 311646.7570 2.4939 2.4584 LDB: ============= START OF LOAD BALANCING ============== 55448.5 LDB: ============== END OF LOAD BALANCING =============== 55448.5 LDB: =============== DONE WITH MIGRATION ================ 55448.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55448.8 LDB: Largest compute 280 load 0.041669 is 13.8% of average load 0.301278 LDB: Average compute 0.011358 is 3.8% of average load 0.301278 LDB: TIME 55448.8 LOAD: AVG 0.301278 MAX 0.330762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55448.8 LOAD: AVG 0.301278 MAX 0.330762 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55448.8 LOAD: AVG 0.301278 MAX 0.319221 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55448.8 LDB: =============== DONE WITH MIGRATION ================ 55448.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47356000 -245.335 222.243 -34.8716 222.243 -367.298 -312.404 -34.8716 -312.404 -415.38 GPRESSURE: 47356000 -283.454 280.407 61.005 199.281 -399.736 -259.036 87.2727 -295.543 -360.977 PRESSAVG: 47356000 47.2659 -26.1934 -27.0192 -26.1934 -112.608 -7.87963 -27.0192 -7.87963 30.5806 GPRESSAVG: 47356000 47.5479 -24.713 -26.558 -27.0239 -111.85 -10.5556 -27.8454 -7.81272 31.511 TIMING: 47356000 CPU: 55449.2, 0.00890412/step Wall: 55449.2, 0.00890412/step, 6.53958 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47356000 1908.8736 10299.8917 6815.7102 85.0984 -67622.3992 -780.8070 0.0000 0.0000 22129.9676 -27163.6647 312.7297 -49293.6323 -26987.8802 310.5040 -342.6712 -348.0555 311451.3785 -11.5872 -10.9302 PRESSURE: 47356500 -164.984 -171.922 48.1398 -171.922 -294.838 206.074 48.1398 206.074 17.6818 GPRESSURE: 47356500 -200.143 100.912 85.2639 -303.723 -149.249 92.4296 -49.7765 192.297 -36.2063 PRESSAVG: 47356500 42.6425 31.7931 -31.3446 31.7931 -39.3095 11.5813 -31.3446 11.5813 16.2824 GPRESSAVG: 47356500 43.5941 32.3695 -31.0838 32.596 -40.9175 14.2431 -29.6096 13.3303 16.2913 TIMING: 47356500 CPU: 55453.7, 0.00890647/step Wall: 55453.7, 0.00890647/step, 6.54007 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47356500 1855.9471 10431.8087 6909.5904 92.2905 -67697.1612 -678.1785 0.0000 0.0000 22079.5032 -27006.1998 312.0166 -49085.7030 -26839.7501 310.6294 -147.3799 -128.5327 311218.5561 6.5384 6.3226 PRESSURE: 47357000 -212.692 -282.26 556.739 -282.26 -269.691 -190.274 556.739 -190.274 43.0469 GPRESSURE: 47357000 -90.4008 -271.737 518.92 -122.213 -144.243 -249.609 405.538 -254.656 -111.698 PRESSAVG: 47357000 52.9922 -11.6163 2.09454 -11.6163 -21.097 81.1408 2.09454 81.1408 -18.3414 GPRESSAVG: 47357000 52.8032 -11.1931 3.28171 -10.5884 -20.7681 80.3473 1.62902 81.7989 -19.5872 TIMING: 47357000 CPU: 55458.2, 0.0089888/step Wall: 55458.2, 0.0089888/step, 6.59928 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47357000 1891.1779 10455.3863 6831.3730 85.5030 -67771.4298 -570.8976 0.0000 0.0000 21977.2781 -27101.6091 310.5720 -49078.8872 -26924.0592 311.0955 -146.4455 -115.4473 311134.5099 4.5179 4.1493 LDB: ============= START OF LOAD BALANCING ============== 55462.8 LDB: ============== END OF LOAD BALANCING =============== 55462.8 LDB: =============== DONE WITH MIGRATION ================ 55462.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55463.2 LDB: Largest compute 280 load 0.042358 is 14.1% of average load 0.300137 LDB: Average compute 0.011348 is 3.8% of average load 0.300137 LDB: TIME 55463.2 LOAD: AVG 0.300137 MAX 0.33105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55463.2 LOAD: AVG 0.300137 MAX 0.33105 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55463.2 LOAD: AVG 0.300137 MAX 0.317986 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55463.2 LDB: =============== DONE WITH MIGRATION ================ 55463.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47357500 288.078 -82.5956 121.202 -82.5956 -168.117 -480.575 121.202 -480.575 236.959 GPRESSURE: 47357500 324.227 -198.426 52.0423 -159.268 -48.8473 -257.752 -52.4108 -396.521 129.515 PRESSAVG: 47357500 -5.28932 -21.4228 -0.415318 -21.4228 -22.2389 11.0255 -0.415318 11.0255 -15.2443 GPRESSAVG: 47357500 -7.26203 -18.6862 -1.58935 -22.4839 -23.725 13.4101 -0.0977612 9.86422 -15.586 TIMING: 47357500 CPU: 55462.7, 0.00904001/step Wall: 55462.7, 0.00904001/step, 6.63562 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47357500 1854.5086 10479.9607 6835.3094 85.0369 -67767.0635 -673.8241 0.0000 0.0000 21950.5649 -27235.5071 310.1945 -49186.0721 -27064.6619 311.1044 118.9737 134.9650 310402.1612 -14.2575 -15.5243 PRESSURE: 47358000 454.769 -142.75 193.652 -142.75 174.348 586.93 193.652 586.93 128.98 GPRESSURE: 47358000 436.302 -164.147 276.768 -61.1018 292.831 628.076 209.149 622.943 132.796 PRESSAVG: 47358000 -1.09112 -22.7102 -11.1158 -22.7102 20.1559 75.019 -11.1158 75.019 13.7338 GPRESSAVG: 47358000 -3.69024 -23.4905 -10.3566 -22.1905 19.1411 73.9113 -10.7151 73.4765 13.6711 TIMING: 47358000 CPU: 55467.1, 0.00892922/step Wall: 55467.1, 0.00892922/step, 6.55305 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47358000 1848.1703 10240.3440 6903.9983 86.4719 -68119.3585 -412.2661 0.0000 0.0000 21787.1325 -27665.5077 307.8850 -49452.6402 -27498.6326 308.9077 252.6987 287.3095 308728.7083 10.9328 9.7073 PRESSURE: 47358500 339.447 -169.224 -262.464 -169.224 -462.871 -219.42 -262.464 -219.42 224.158 GPRESSURE: 47358500 332.871 41.6739 -283.562 -135.583 -394.435 12.1096 -78.7283 -399.965 189.907 PRESSAVG: 47358500 28.7521 5.8336 -39.6798 5.8336 57.0489 56.3162 -39.6798 56.3162 50.7144 GPRESSAVG: 47358500 29.5541 6.49661 -39.0165 5.97056 56.8836 56.072 -41.01 57.0451 50.2736 TIMING: 47358500 CPU: 55471.6, 0.00894728/step Wall: 55471.6, 0.00894728/step, 6.56506 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47358500 1900.2641 10316.4128 6843.2797 82.5427 -67634.3728 -632.4768 0.0000 0.0000 21870.8152 -27253.5351 309.0675 -49124.3503 -27081.9730 309.3393 33.5780 42.7813 310855.9024 45.5052 45.5704 LDB: ============= START OF LOAD BALANCING ============== 55477.1 LDB: ============== END OF LOAD BALANCING =============== 55477.1 LDB: =============== DONE WITH MIGRATION ================ 55477.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55477.5 LDB: Largest compute 280 load 0.043366 is 14.4% of average load 0.300198 LDB: Average compute 0.011357 is 3.8% of average load 0.300198 LDB: TIME 55477.5 LOAD: AVG 0.300198 MAX 0.324977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55477.5 LOAD: AVG 0.300198 MAX 0.324977 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55477.5 LOAD: AVG 0.300198 MAX 0.318145 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55477.5 LDB: =============== DONE WITH MIGRATION ================ 55477.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47359000 -194.318 22.0872 9.61763 22.0872 -431.825 -139.256 9.61763 -139.256 -357.013 GPRESSURE: 47359000 -50.3807 -55.1075 37.5986 63.6626 -364.56 -37.7884 110.683 -124.934 -440.428 PRESSAVG: 47359000 28.4962 -22.2934 23.7509 -22.2934 -5.22919 -44.6592 23.7509 -44.6592 -1.47922 GPRESSAVG: 47359000 29.9445 -23.5872 24.0165 -24.0311 -5.33402 -43.2493 26.2399 -45.4076 -2.72509 TIMING: 47359000 CPU: 55476.1, 0.00895157/step Wall: 55476.1, 0.00895157/step, 6.56697 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47359000 1904.8312 10317.4961 6835.1216 86.8249 -67511.9497 -848.7224 0.0000 0.0000 21907.1835 -27309.2148 309.5815 -49216.3983 -27142.9125 310.1785 -327.7189 -285.1228 312531.6693 7.2626 7.2951 PRESSURE: 47359500 -690.344 -11.2453 45.0628 -11.2453 -14.4048 72.8642 45.0628 72.8642 -93.1548 GPRESSURE: 47359500 -465.64 81.3405 -121.782 112.237 -31.9165 -119.777 56.281 62.4604 -217.982 PRESSAVG: 47359500 0.909743 14.6488 51.8057 14.6488 48.4716 6.24009 51.8057 6.24009 -20.0495 GPRESSAVG: 47359500 0.134289 14.9871 52.8545 14.7784 48.0586 5.4516 53.3695 6.01147 -20.0644 TIMING: 47359500 CPU: 55480.5, 0.00890166/step Wall: 55480.5, 0.00890166/step, 6.52912 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47359500 1850.7577 10470.7333 6902.8131 69.5145 -67470.7850 -980.1106 0.0000 0.0000 21819.7313 -27337.3455 308.3456 -49157.0768 -27165.8514 309.8530 -265.9677 -238.5127 311277.1673 9.7773 9.3762 WRITING COORDINATES TO DCD FILE AT STEP 47360000 WRITING COORDINATES TO RESTART FILE AT STEP 47360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47360000 -322.588 238.627 -71.5152 238.627 -168.224 186.722 -71.5152 186.722 101.86 GPRESSURE: 47360000 -220.364 214.89 -50.3794 108.334 -226.558 293.45 -310.805 128.842 3.07154 PRESSAVG: 47360000 24.657 -7.98644 66.6806 -7.98644 34.873 -20.8868 66.6806 -20.8868 -9.55112 GPRESSAVG: 47360000 23.9861 -9.03342 67.9846 -5.43259 36.0408 -21.0592 66.1314 -17.9421 -9.56092 TIMING: 47360000 CPU: 55485, 0.0089427/step Wall: 55485, 0.0089427/step, 6.55798 hours remaining, 3762.992188 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: 47360000 1862.0957 10485.5971 6831.9216 82.1329 -67619.5039 -764.2589 0.0000 0.0000 21751.1398 -27370.8758 307.3763 -49122.0156 -27199.4052 309.5073 -129.6507 -147.9502 311951.1363 16.6596 16.8220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47360000 WRITING VELOCITIES TO RESTART FILE AT STEP 47360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47360500 289.774 -86.7343 393.421 -86.7343 804.541 238.701 393.421 238.701 -77.4203 GPRESSURE: 47360500 256.036 -120.265 304.37 81.5237 748.759 326.013 533.478 244.219 -16.0518 PRESSAVG: 47360500 93.9841 23.0326 -3.0021 23.0326 -50.1792 48.6786 -3.0021 48.6786 -15.8894 GPRESSAVG: 47360500 93.9329 23.8136 -4.32768 24.7372 -50.7071 49.3202 -4.32554 48.0241 -14.6193 TIMING: 47360500 CPU: 55489.5, 0.00888655/step Wall: 55489.5, 0.00888655/step, 6.51557 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47360500 1878.2523 10378.3371 6862.0183 89.6188 -67873.6140 -601.7701 0.0000 0.0000 21868.7561 -27398.4016 309.0384 -49267.1577 -27225.5451 308.3347 338.9650 329.5811 309721.2381 9.3052 9.5355 LDB: ============= START OF LOAD BALANCING ============== 55491.4 LDB: ============== END OF LOAD BALANCING =============== 55491.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55491.4 LDB: ============= START OF LOAD BALANCING ============== 55491.8 LDB: Largest compute 280 load 0.040869 is 13.6% of average load 0.301582 LDB: Average compute 0.011389 is 3.8% of average load 0.301582 LDB: TIME 55491.8 LOAD: AVG 0.301582 MAX 0.328045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55491.8 LOAD: AVG 0.301582 MAX 0.328045 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55491.8 LOAD: AVG 0.301582 MAX 0.318755 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55491.8 LDB: =============== DONE WITH MIGRATION ================ 55491.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47361000 -355.574 146.102 352.569 146.102 -108.347 -5.60178 352.569 -5.60178 -315.315 GPRESSURE: 47361000 -168.384 69.7298 371.444 121.116 4.83915 52.0207 355.565 10.2637 -527.249 PRESSAVG: 47361000 26.5443 67.0418 94.7681 67.0418 5.61999 33.3543 94.7681 33.3543 -6.7924 GPRESSAVG: 47361000 27.2489 65.1158 96.8792 67.2563 6.20567 32.369 95.5744 35.0311 -6.87967 TIMING: 47361000 CPU: 55493.9, 0.00895362/step Wall: 55493.9, 0.00895362/step, 6.5635 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47361000 1927.0267 10245.2780 6849.9221 73.2986 -67743.5202 -619.4952 0.0000 0.0000 21941.6587 -27325.8314 310.0687 -49267.4900 -27141.8422 309.6212 -259.7454 -230.2644 312191.0895 8.4573 8.8583 PRESSURE: 47361500 -195.792 -44.7411 49.2872 -44.7411 -599.809 279.468 49.2872 279.468 -167.27 GPRESSURE: 47361500 -237.499 99.3532 60.7242 -327.769 -445.252 192.487 -11.8522 124.496 -196.213 PRESSAVG: 47361500 -2.62291 -42.3099 -26.8121 -42.3099 -5.80871 -3.2357 -26.8121 -3.2357 -9.56887 GPRESSAVG: 47361500 -2.52683 -40.1545 -26.5478 -42.3491 -5.53941 -0.624147 -26.41 -2.0697 -10.6115 TIMING: 47361500 CPU: 55498.3, 0.0088201/step Wall: 55498.3, 0.0088201/step, 6.4644 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47361500 1874.8911 10376.5098 6830.5595 84.3868 -67516.6345 -691.6542 0.0000 0.0000 21658.8895 -27383.0520 306.0727 -49041.9415 -27212.1343 308.1004 -320.9571 -292.9880 311367.3961 -6.0002 -6.2259 PRESSURE: 47362000 -25.9671 180.147 -121.321 180.147 140.002 89.6825 -121.321 89.6825 -116.549 GPRESSURE: 47362000 183.684 216.546 -0.436591 144 59.379 215.356 6.73111 106.56 -154.525 PRESSAVG: 47362000 -21.0272 50.9145 -13.0575 50.9145 23.7985 2.048 -13.0575 2.048 -2.50724 GPRESSAVG: 47362000 -18.5909 49.1648 -13.1857 51.6861 23.1999 1.83508 -13.1675 4.47211 -4.18602 TIMING: 47362000 CPU: 55502.8, 0.00893156/step Wall: 55502.8, 0.00893156/step, 6.54485 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47362000 1846.0596 10367.0434 6930.3844 84.1195 -67854.0006 -578.3866 0.0000 0.0000 21839.2034 -27365.5770 308.6208 -49204.7804 -27184.2356 309.6169 -0.8383 29.5126 311368.7060 0.0880 0.1410 LDB: ============= START OF LOAD BALANCING ============== 55505.7 LDB: ============== END OF LOAD BALANCING =============== 55505.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55505.7 LDB: ============= START OF LOAD BALANCING ============== 55506 LDB: Largest compute 112 load 0.039395 is 13.1% of average load 0.299591 LDB: Average compute 0.011329 is 3.8% of average load 0.299591 LDB: TIME 55506 LOAD: AVG 0.299591 MAX 0.322772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55506 LOAD: AVG 0.299591 MAX 0.322772 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55506 LOAD: AVG 0.299591 MAX 0.317282 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55506 LDB: =============== DONE WITH MIGRATION ================ 55506 Info: useSync: 1 useProxySync: 0 PRESSURE: 47362500 -290.632 -60.8725 72.5242 -60.8725 -108.65 -215.592 72.5242 -215.592 -416.444 GPRESSURE: 47362500 -143.169 18.1481 -91.0653 -156.603 -296.799 -144.149 75.3203 -281.43 -362.43 PRESSAVG: 47362500 -27.653 52.3534 12.6402 52.3534 -18.3334 -85.3489 12.6402 -85.3489 -18.1932 GPRESSAVG: 47362500 -29.6678 51.6872 12.8761 51.0206 -18.4282 -84.5072 11.8994 -86.0408 -16.4856 TIMING: 47362500 CPU: 55507.3, 0.00890519/step Wall: 55507.3, 0.00890519/step, 6.52429 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47362500 1903.6128 10502.3894 6877.0272 75.8422 -67809.5973 -595.6206 0.0000 0.0000 22135.6697 -26910.6767 312.8103 -49046.3463 -26749.8955 310.5010 -271.9085 -267.4661 311686.4440 -21.3932 -21.5272 PRESSURE: 47363000 -104.581 429.581 17.2121 429.581 -29.7042 26.6394 17.2121 26.6394 -449.18 GPRESSURE: 47363000 -140.518 371.226 36.947 483.295 18.7714 98.9913 29.9 -0.222038 -425.06 PRESSAVG: 47363000 -75.5195 8.13137 60.3004 8.13137 50.4831 -14.795 60.3004 -14.795 -15.6445 GPRESSAVG: 47363000 -76.2383 8.83286 60.7523 10.6521 49.5325 -14.2967 58.3954 -13.8427 -16.1615 TIMING: 47363000 CPU: 55511.7, 0.00882887/step Wall: 55511.7, 0.00882888/step, 6.46715 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47363000 1824.0357 10385.0542 6857.9628 82.4968 -67457.8898 -790.7466 0.0000 0.0000 21885.1136 -27213.9733 309.2696 -49099.0869 -27040.9320 311.0852 -194.4883 -182.2688 312194.2682 -13.5603 -14.2891 PRESSURE: 47363500 -291.721 43.6391 -430.445 43.6391 -403.569 303.066 -430.445 303.066 -258.387 GPRESSURE: 47363500 -323.837 135.344 -329.332 -57.2355 -407.921 304.266 -289.613 226.072 -196.016 PRESSAVG: 47363500 7.30111 -8.35767 35.9045 -8.35767 38.6564 -59.1977 35.9045 -59.1977 1.01295 GPRESSAVG: 47363500 6.75916 -9.6387 38.7217 -9.00898 38.267 -60.859 35.7926 -58.1077 1.95083 TIMING: 47363500 CPU: 55516.1, 0.00893597/step Wall: 55516.1, 0.00893596/step, 6.54435 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47363500 1921.6330 10425.0148 6817.8374 83.8370 -67477.6807 -839.8078 0.0000 0.0000 21992.8868 -27076.2796 310.7926 -49069.1664 -26906.6306 310.6602 -317.8924 -309.2580 312026.2915 15.6568 15.6590 LDB: ============= START OF LOAD BALANCING ============== 55519.9 LDB: ============== END OF LOAD BALANCING =============== 55519.9 LDB: =============== DONE WITH MIGRATION ================ 55519.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55520.2 LDB: Largest compute 280 load 0.039550 is 13.1% of average load 0.301286 LDB: Average compute 0.011335 is 3.8% of average load 0.301286 LDB: TIME 55520.2 LOAD: AVG 0.301286 MAX 0.328744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55520.2 LOAD: AVG 0.301286 MAX 0.328744 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55520.2 LOAD: AVG 0.301286 MAX 0.318318 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55520.2 LDB: =============== DONE WITH MIGRATION ================ 55520.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47364000 656.408 51.1002 -371.39 51.1002 -40.2289 166.267 -371.39 166.267 889.855 GPRESSURE: 47364000 682.512 67.9918 -337.583 69.0652 -16.5624 38.7538 -370.76 70.5336 925.433 PRESSAVG: 47364000 -22.5514 -59.2045 -13.9951 -59.2045 -51.2852 -27.9795 -13.9951 -27.9795 29.8395 GPRESSAVG: 47364000 -24.6742 -60.8165 -14.756 -60.0796 -51.7017 -27.8082 -14.2146 -29.2018 28.6351 TIMING: 47364000 CPU: 55520.6, 0.00891374/step Wall: 55520.6, 0.00891374/step, 6.52684 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47364000 1855.3935 10345.8690 6854.4479 68.5535 -67653.7738 -652.9029 0.0000 0.0000 21687.5279 -27494.8850 306.4774 -49182.4129 -27327.1604 309.8236 502.0114 530.4609 311614.1222 -14.6657 -15.9136 PRESSURE: 47364500 -816.129 204.935 422.738 204.935 20.4009 137.24 422.738 137.24 555.451 GPRESSURE: 47364500 -646.055 29.4245 343.897 297.132 31.3486 129.35 344.289 73.9614 458.042 PRESSAVG: 47364500 -5.43408 -18.4832 -35.7266 -18.4832 -36.4516 2.21542 -35.7266 2.21542 5.48043 GPRESSAVG: 47364500 -7.8157 -18.3473 -36.307 -15.273 -35.5914 3.06708 -35.7774 0.384727 4.44324 TIMING: 47364500 CPU: 55525, 0.0088383/step Wall: 55525, 0.0088383/step, 6.47037 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47364500 1858.4885 10296.3123 6895.7295 78.4592 -67774.6760 -498.6204 0.0000 0.0000 22036.4794 -27107.8274 311.4086 -49144.3069 -26932.1576 309.3608 -80.0925 -52.2215 312265.7815 -12.1351 -12.9880 WRITING COORDINATES TO DCD FILE AT STEP 47365000 WRITING COORDINATES TO RESTART FILE AT STEP 47365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47365000 -492.727 556.936 -138.956 556.936 -205.224 25.2788 -138.956 25.2788 -569.364 GPRESSURE: 47365000 -456.503 476.852 -209.992 559.731 -164.236 -69.2658 -194.52 189.924 -537.722 PRESSAVG: 47365000 -27.36 -3.58299 -5.68118 -3.58299 34.9648 -28.2514 -5.68118 -28.2514 -10.4059 GPRESSAVG: 47365000 -27.1867 -2.79647 -5.34992 -2.15775 33.4717 -28.4424 -5.75679 -28.0399 -9.07328 TIMING: 47365000 CPU: 55529.5, 0.00891072/step Wall: 55529.5, 0.00891072/step, 6.52215 hours remaining, 3762.992188 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: 47365000 1892.5263 10430.8412 6856.3457 87.2025 -67496.2672 -683.3652 0.0000 0.0000 22123.3841 -26789.3326 312.6367 -48912.7167 -26615.2298 311.4027 -422.4383 -386.1536 313754.3414 -0.9337 -0.9294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47365000 LDB: ============= START OF LOAD BALANCING ============== 55534.1 LDB: ============== END OF LOAD BALANCING =============== 55534.1 LDB: =============== DONE WITH MIGRATION ================ 55534.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55534.4 LDB: Largest compute 114 load 0.040113 is 13.3% of average load 0.300647 LDB: Average compute 0.011325 is 3.8% of average load 0.300647 LDB: TIME 55534.5 LOAD: AVG 0.300647 MAX 0.319111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55534.5 LOAD: AVG 0.300647 MAX 0.319111 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55534.5 LOAD: AVG 0.300647 MAX 0.318414 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55534.5 LDB: =============== DONE WITH MIGRATION ================ 55534.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47365500 -83.6096 68.2752 -87.0045 68.2752 382.654 224.616 -87.0045 224.616 223.3 GPRESSURE: 47365500 -6.94526 -36.0128 48.6616 165.99 290.214 282.577 -191.085 218.435 257.723 PRESSAVG: 47365500 -2.99537 1.45757 46.0464 1.45757 -23.1383 7.29774 46.0464 7.29774 -20.8106 GPRESSAVG: 47365500 -2.7102 1.96595 45.8151 2.05058 -24.0414 9.08775 47.5052 6.75266 -22.1077 TIMING: 47365500 CPU: 55533.9, 0.00892655/step Wall: 55533.9, 0.00892655/step, 6.5325 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47365500 1887.6646 10417.7687 6806.9729 76.8514 -67898.2571 -430.4815 0.0000 0.0000 21853.9187 -27285.5623 308.8288 -49139.4810 -27110.6514 311.5422 174.1146 180.3306 312700.4882 -15.6481 -16.2864 PRESSURE: 47366000 -144.141 -199.101 -52.3055 -199.101 487.051 -215.788 -52.3055 -215.788 467.668 GPRESSURE: 47366000 -26.0244 -172.459 -76.6865 13.1115 455.818 -305.866 12.1516 -328.319 468.621 PRESSAVG: 47366000 -22.7005 28.6624 32.8717 28.6624 20.0037 -50.6143 32.8717 -50.6143 34.8474 GPRESSAVG: 47366000 -23.1658 25.4667 32.3967 29.7766 19.7722 -52.2263 32.0346 -50.7745 34.1715 TIMING: 47366000 CPU: 55538.4, 0.00890112/step Wall: 55538.4, 0.00890112/step, 6.51265 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47366000 1855.9956 10409.4062 6796.4699 87.0347 -67700.0695 -599.6074 0.0000 0.0000 21876.8221 -27273.9482 309.1524 -49150.7704 -27094.6954 309.2836 270.1926 299.4715 310498.1101 10.7169 10.2593 PRESSURE: 47366500 -311.518 -292.946 -21.142 -292.946 81.7558 77.5015 -21.142 77.5015 338.977 GPRESSURE: 47366500 -201.58 -279.751 -139.941 -322.166 75.3158 -30.142 -118.306 245.383 357.717 PRESSAVG: 47366500 -24.2265 -3.08619 -39.0038 -3.08619 -5.31637 -54.0641 -39.0038 -54.0641 -2.47862 GPRESSAVG: 47366500 -23.8824 -4.31842 -39.4716 -3.65218 -5.40793 -54.1466 -39.6886 -53.0936 -3.03865 TIMING: 47366500 CPU: 55542.8, 0.00892246/step Wall: 55542.8, 0.00892246/step, 6.52703 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47366500 1868.4401 10398.6654 6832.6800 87.8021 -67761.9622 -578.7479 0.0000 0.0000 21817.9885 -27335.1340 308.3210 -49153.1225 -27173.8067 309.9213 36.4051 77.1510 311277.8660 -10.6738 -10.7763 LDB: ============= START OF LOAD BALANCING ============== 55548.4 LDB: ============== END OF LOAD BALANCING =============== 55548.4 LDB: =============== DONE WITH MIGRATION ================ 55548.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55548.8 LDB: Largest compute 280 load 0.039933 is 13.3% of average load 0.301053 LDB: Average compute 0.011370 is 3.8% of average load 0.301053 LDB: TIME 55548.8 LOAD: AVG 0.301053 MAX 0.326602 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55548.8 LOAD: AVG 0.301053 MAX 0.326602 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55548.8 LOAD: AVG 0.301053 MAX 0.318968 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55548.8 LDB: =============== DONE WITH MIGRATION ================ 55548.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47367000 -470.516 -148.841 249.816 -148.841 25.2183 426.503 249.816 426.503 -153.174 GPRESSURE: 47367000 -349.706 -201.403 427.638 -62.8655 58.4816 273.591 178.198 462.042 -189.1 PRESSAVG: 47367000 -29.5222 -10.4126 22.9893 -10.4126 57.8286 -26.5976 22.9893 -26.5976 -3.29981 GPRESSAVG: 47367000 -28.8546 -13.2096 23.2853 -9.59733 60.1682 -24.5185 22.5882 -26.8386 -4.81044 TIMING: 47367000 CPU: 55547.4, 0.00902367/step Wall: 55547.4, 0.00902367/step, 6.59981 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47367000 1823.5034 10236.9563 6820.0463 75.7692 -67476.8935 -781.1280 0.0000 0.0000 21857.4000 -27444.3463 308.8780 -49301.7463 -27271.6206 310.0394 -199.4907 -160.1084 311142.4807 8.3355 8.8344 PRESSURE: 47367500 -56.6753 76.7584 196.507 76.7584 -551.732 -189.416 196.507 -189.416 -400.703 GPRESSURE: 47367500 -74.5327 111.316 59.8748 -152.665 -581.342 -126.862 346.355 -71.5963 -297.141 PRESSAVG: 47367500 -36.6763 -45.5907 44.0767 -45.5907 38.5353 35.9691 44.0767 35.9691 -31.7944 GPRESSAVG: 47367500 -37.9465 -45.5515 44.2309 -45.6367 37.9552 36.1746 45.9701 35.7333 -30.2026 TIMING: 47367500 CPU: 55551.8, 0.00886282/step Wall: 55551.8, 0.00886282/step, 6.48094 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47367500 1853.5254 10293.1802 6907.7598 87.2003 -67502.8391 -866.7519 0.0000 0.0000 21910.8479 -27317.0774 309.6333 -49227.9253 -27152.9727 309.4967 -336.3701 -317.6718 309714.9807 -9.9785 -10.0646 PRESSURE: 47368000 -277.807 -24.6223 -215.142 -24.6223 -11.2426 -64.728 -215.142 -64.728 61.6131 GPRESSURE: 47368000 -218.291 20.754 -54.4483 -205.143 -1.69259 -111.677 -290.522 4.77583 41.3788 PRESSAVG: 47368000 -74.057 14.5911 2.66005 14.5911 79.6931 -2.50668 2.66005 -2.50668 -10.3715 GPRESSAVG: 47368000 -74.9518 14.1671 3.79216 16.3513 76.4125 -1.92246 -1.4347 -1.15663 -10.0367 TIMING: 47368000 CPU: 55556.3, 0.0089376/step Wall: 55556.3, 0.0089376/step, 6.53438 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47368000 1908.0543 10352.2558 6869.7935 76.7956 -68065.1844 -499.8200 0.0000 0.0000 21708.1766 -27649.9286 306.7692 -49358.1052 -27486.4735 309.1525 -75.8122 -59.5349 309892.3238 -1.5785 -2.8587 PRESSURE: 47368500 56.8994 -19.8633 -110.247 -19.8633 92.201 -125.003 -110.247 -125.003 -192.671 GPRESSURE: 47368500 -5.52533 -50.5049 -92.7869 59.9787 268.531 -278.431 -21.7664 -246.784 -218.128 PRESSAVG: 47368500 -24.9617 13.0846 48.0987 13.0846 13.372 10.8122 48.0987 10.8122 -19.1213 GPRESSAVG: 47368500 -24.9971 10.3853 47.0092 14.5014 14.258 9.77635 50.4672 12.837 -19.7196 TIMING: 47368500 CPU: 55560.7, 0.00896907/step Wall: 55560.7, 0.00896907/step, 6.55614 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47368500 1843.1689 10371.8757 6875.9504 84.7514 -67608.1698 -693.2920 0.0000 0.0000 21802.7792 -27322.9362 308.1061 -49125.7154 -27152.6021 309.0702 -14.5236 14.9594 312584.3307 -10.2370 -10.1529 LDB: ============= START OF LOAD BALANCING ============== 55562.7 LDB: ============== END OF LOAD BALANCING =============== 55562.7 LDB: =============== DONE WITH MIGRATION ================ 55562.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55563 LDB: Largest compute 280 load 0.039146 is 13.0% of average load 0.300421 LDB: Average compute 0.011343 is 3.8% of average load 0.300421 LDB: TIME 55563 LOAD: AVG 0.300421 MAX 0.326677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55563 LOAD: AVG 0.300421 MAX 0.326677 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55563 LOAD: AVG 0.300421 MAX 0.317918 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55563.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55563.1 PRESSURE: 47369000 -332.612 180.574 24.0909 180.574 64.0236 158.698 24.0909 158.698 -280.415 GPRESSURE: 47369000 -225.293 159.265 74.717 216.043 -51.7503 153.064 12.2917 240.772 -268.813 PRESSAVG: 47369000 -16.7919 -4.17461 65.3864 -4.17461 -26.6047 -13.923 65.3864 -13.923 26.6024 GPRESSAVG: 47369000 -15.4829 -5.07699 64.1839 -4.19813 -28.5343 -14.2919 64.6122 -12.3163 26.925 TIMING: 47369000 CPU: 55565.2, 0.0088916/step Wall: 55565.2, 0.0088916/step, 6.49828 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47369000 1927.4216 10421.1302 6860.8681 93.4117 -67881.6409 -610.0621 0.0000 0.0000 22015.6083 -27173.2631 311.1137 -49188.8714 -27006.1157 310.7133 -183.0014 -181.9521 311606.2454 -5.5981 -5.6974 PRESSURE: 47369500 -665.77 -207.132 -106.278 -207.132 -112.012 -142.017 -106.278 -142.017 -56.4399 GPRESSURE: 47369500 -667.278 -243.239 -66.0933 -44.9861 -5.25802 -162.648 -126.095 -269.591 -125.359 PRESSAVG: 47369500 -41.9489 8.82137 9.39977 8.82137 35.5658 -56.5447 9.39977 -56.5447 33.1742 GPRESSAVG: 47369500 -42.7354 6.98096 10.6967 9.92395 36.5934 -56.4868 10.8285 -57.1532 31.2291 TIMING: 47369500 CPU: 55569.6, 0.00886739/step Wall: 55569.6, 0.00886739/step, 6.47935 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47369500 1873.2206 10423.1557 6890.0549 86.7396 -67544.2533 -746.9197 0.0000 0.0000 21959.1299 -27058.8723 310.3156 -49018.0023 -26887.4904 311.3551 -278.0740 -265.9651 312120.1473 8.9304 8.3623 WRITING COORDINATES TO DCD FILE AT STEP 47370000 WRITING COORDINATES TO RESTART FILE AT STEP 47370000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47370000 -325.549 -285.619 -205.227 -285.619 57.1307 -100.958 -205.227 -100.958 -267.172 GPRESSURE: 47370000 -314.42 -313.093 -222.804 -284.932 74.5971 32.5438 -185.377 -83.6579 -203.112 PRESSAVG: 47370000 42.7004 -40.7365 70.0021 -40.7365 14.9927 -32.413 70.0021 -32.413 15.4186 GPRESSAVG: 47370000 40.0411 -41.6967 68.5179 -41.1184 13.8968 -30.19 68.3626 -35.0715 16.346 TIMING: 47370000 CPU: 55574.1, 0.00892804/step Wall: 55574.1, 0.00892804/step, 6.52243 hours remaining, 3762.992188 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: 47370000 1875.4219 10355.7693 6813.8021 81.4086 -67842.0640 -338.4464 0.0000 0.0000 22024.0154 -27030.0932 311.2325 -49054.1086 -26866.1294 311.5352 -178.5302 -147.6451 312345.5370 24.3706 23.4280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47370000 WRITING VELOCITIES TO RESTART FILE AT STEP 47370000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 55576.9 LDB: ============== END OF LOAD BALANCING =============== 55576.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55576.9 LDB: ============= START OF LOAD BALANCING ============== 55577.3 LDB: Largest compute 280 load 0.042307 is 14.2% of average load 0.298612 LDB: Average compute 0.011257 is 3.8% of average load 0.298612 LDB: TIME 55577.3 LOAD: AVG 0.298612 MAX 0.330239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55577.3 LOAD: AVG 0.298612 MAX 0.330239 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55577.3 LOAD: AVG 0.298612 MAX 0.316135 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55577.3 LDB: =============== DONE WITH MIGRATION ================ 55577.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47370500 -27.6091 -271.025 -497.833 -271.025 325.993 -18.9439 -497.833 -18.9439 324.14 GPRESSURE: 47370500 84.5101 -167.092 -461.828 -98.2332 247.189 20.0354 -395.965 137.871 353.243 PRESSAVG: 47370500 -49.7824 -8.95399 -23.5996 -8.95399 43.1056 -2.14403 -23.5996 -2.14403 23.0885 GPRESSAVG: 47370500 -50.5943 -8.69596 -24.115 -7.11879 43.6536 -3.08186 -22.9399 -0.0541006 24.876 TIMING: 47370500 CPU: 55578.5, 0.00891839/step Wall: 55578.5, 0.00891839/step, 6.51414 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47370500 1912.1126 10384.3421 6855.9346 84.4734 -67620.4903 -626.8749 0.0000 0.0000 21909.3247 -27101.1779 309.6117 -49010.5026 -26938.8752 310.9928 207.5082 228.3142 310382.1366 5.4706 5.9784 PRESSURE: 47371000 -320.771 220.043 -238.851 220.043 -296.029 -12.8879 -238.851 -12.8879 -254.622 GPRESSURE: 47371000 -219.285 46.0569 -177.649 -93.9906 -237.96 98.8145 -223.341 -200.171 -311.878 PRESSAVG: 47371000 -33.7594 -33.731 -29.1607 -33.731 25.8017 -5.9031 -29.1607 -5.9031 9.1585 GPRESSAVG: 47371000 -33.6346 -35.1958 -26.5254 -33.9473 27.4557 -3.22739 -28.4049 -6.76558 9.72945 TIMING: 47371000 CPU: 55583, 0.00887408/step Wall: 55583, 0.00887408/step, 6.48054 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47371000 1890.6460 10320.4985 6789.2555 93.3762 -67711.5285 -566.8816 0.0000 0.0000 22023.3298 -27161.3042 311.2228 -49184.6340 -26991.2318 310.6905 -290.4738 -256.3743 312331.2367 0.4003 1.1835 PRESSURE: 47371500 -111.288 8.82538 -235.382 8.82538 -4.87044 -88.2109 -235.382 -88.2109 180.07 GPRESSURE: 47371500 -42.8708 47.6345 61.1068 -236.83 -77.389 38.4921 -205.703 -320.038 187.046 PRESSAVG: 47371500 -34.5832 54.7873 6.34286 54.7873 77.1179 -72.7381 6.34286 -72.7381 20.1058 GPRESSAVG: 47371500 -33.6984 53.6229 6.05225 53.5324 78.7138 -74.1908 8.3843 -74.3988 21.4133 TIMING: 47371500 CPU: 55587.4, 0.00886046/step Wall: 55587.4, 0.00886047/step, 6.46937 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47371500 1824.0213 10336.7806 6827.4717 76.6765 -67635.7483 -610.4887 0.0000 0.0000 21772.5571 -27408.7298 307.6790 -49181.2869 -27238.3132 309.6624 21.3040 22.2620 312016.6450 20.8802 22.1429 LDB: ============= START OF LOAD BALANCING ============== 55591.1 LDB: ============== END OF LOAD BALANCING =============== 55591.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55591.1 LDB: ============= START OF LOAD BALANCING ============== 55591.5 LDB: Largest compute 280 load 0.042807 is 14.2% of average load 0.302363 LDB: Average compute 0.011379 is 3.8% of average load 0.302363 LDB: TIME 55591.5 LOAD: AVG 0.302363 MAX 0.321817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55591.5 LOAD: AVG 0.302363 MAX 0.321817 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55591.5 LOAD: AVG 0.302363 MAX 0.320388 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55591.5 LDB: =============== DONE WITH MIGRATION ================ 55591.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47372000 -187.046 23.8569 92.5255 23.8569 -60.4362 -204.018 92.5255 -204.018 -115.888 GPRESSURE: 47372000 -150.647 116.107 36.7046 5.14362 -138.298 -134.159 94.0846 -139.996 -9.55548 PRESSAVG: 47372000 -26.2001 12.9887 15.994 12.9887 59.3177 14.8832 15.994 14.8832 30.3779 GPRESSAVG: 47372000 -26.5479 15.0152 14.9321 12.212 59.3442 16.026 15.8283 16.1599 29.0163 TIMING: 47372000 CPU: 55591.9, 0.00890317/step Wall: 55591.9, 0.00890317/step, 6.49932 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47372000 1908.0658 10410.8853 6898.6483 79.2282 -67624.3243 -594.4213 0.0000 0.0000 21822.2058 -27099.7123 308.3806 -48921.9180 -26930.7289 310.8022 -121.1232 -99.5003 311447.7302 21.1651 20.6042 PRESSURE: 47372500 797.111 -280.253 417.555 -280.253 -56.8518 -481.662 417.555 -481.662 209.618 GPRESSURE: 47372500 660.24 -195.998 381.95 -455.965 -26.0628 -415.909 414.254 -436.08 323.909 PRESSAVG: 47372500 -47.5801 -20.9541 -9.11027 -20.9541 71.8401 -74.4159 -9.11027 -74.4159 18.4068 GPRESSAVG: 47372500 -46.4314 -23.8551 -7.0482 -20.0289 73.4441 -73.8629 -10.3134 -75.5774 16.7575 TIMING: 47372500 CPU: 55596.3, 0.00887987/step Wall: 55596.3, 0.00887987/step, 6.48107 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47372500 1925.5263 10536.2242 6898.7675 81.1516 -67878.5366 -696.3670 0.0000 0.0000 21968.3276 -27164.9063 310.4455 -49133.2339 -26998.9847 311.4501 316.6258 319.3622 309932.0784 14.2223 14.5901 PRESSURE: 47373000 242.351 360.431 -28.5371 360.431 -211.296 25.2087 -28.5371 25.2087 -84.795 GPRESSURE: 47373000 140.406 301.603 -55.1974 433.821 -0.796878 -29.4402 23.2858 101.754 -80.5953 PRESSAVG: 47373000 -37.2969 -11.9094 -46.0979 -11.9094 27.3717 37.5855 -46.0979 37.5855 9.58256 GPRESSAVG: 47373000 -38.6844 -10.4678 -47.2426 -13.3358 27.9299 34.3697 -46.2402 34.3098 8.93824 TIMING: 47373000 CPU: 55600.7, 0.00886758/step Wall: 55600.7, 0.00886758/step, 6.47087 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47373000 1883.2207 10351.9239 6840.2974 73.1771 -67945.5378 -520.2705 0.0000 0.0000 21962.9568 -27354.2325 310.3696 -49317.1893 -27188.8814 310.6770 -17.9134 19.6714 310499.5733 -0.1142 -0.6054 LDB: ============= START OF LOAD BALANCING ============== 55605.4 LDB: ============== END OF LOAD BALANCING =============== 55605.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55605.4 LDB: ============= START OF LOAD BALANCING ============== 55605.7 LDB: Largest compute 116 load 0.040874 is 13.7% of average load 0.299335 LDB: Average compute 0.011305 is 3.8% of average load 0.299335 LDB: TIME 55605.7 LOAD: AVG 0.299335 MAX 0.319652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55605.7 LOAD: AVG 0.299335 MAX 0.319652 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55605.7 LOAD: AVG 0.299335 MAX 0.316732 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55605.7 LDB: =============== DONE WITH MIGRATION ================ 55605.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47373500 -495.939 -117.542 105.5 -117.542 286.867 -50.6503 105.5 -50.6503 -21.2369 GPRESSURE: 47373500 -454.219 -179.685 23.3004 -269.275 251.508 -53.0215 52.0027 -139.858 -49.9352 PRESSAVG: 47373500 17.4573 -70.9521 -44.8751 -70.9521 14.9637 -45.8891 -44.8751 -45.8891 -11.5988 GPRESSAVG: 47373500 17.7782 -70.9378 -44.9922 -69.1412 13.3887 -45.1627 -44.3536 -45.4293 -9.34753 TIMING: 47373500 CPU: 55605.2, 0.00891634/step Wall: 55605.2, 0.00891634/step, 6.50522 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47373500 1930.8782 10306.8883 6885.2757 91.3852 -67730.4947 -501.8681 0.0000 0.0000 21994.3044 -27023.6310 310.8126 -49017.9355 -26855.1820 310.4295 -76.7697 -84.2153 311403.7751 6.9407 7.2731 PRESSURE: 47374000 -720.641 -114.069 -399.773 -114.069 -336.375 63.9801 -399.773 63.9801 349.395 GPRESSURE: 47374000 -434.884 -174.614 -438.417 -187.363 -353.466 5.11077 -320.327 -23.9776 150.21 PRESSAVG: 47374000 0.613377 2.73778 -4.97348 2.73778 19.226 22.7257 -4.97348 22.7257 26.2826 GPRESSAVG: 47374000 -0.530029 3.65261 -3.561 1.41316 18.7783 19.6189 -4.80298 21.9001 25.2585 TIMING: 47374000 CPU: 55609.6, 0.00887605/step Wall: 55609.6, 0.00887606/step, 6.47459 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47374000 1868.9160 10411.8455 6843.7370 96.2925 -67607.7370 -608.7758 0.0000 0.0000 21992.9698 -27002.7519 310.7938 -48995.7217 -26823.4842 312.1660 -235.8735 -212.7134 311800.4282 15.3740 14.5023 PRESSURE: 47374500 -573.86 340.191 -209.666 340.191 -96.2228 329.918 -209.666 329.918 -144.474 GPRESSURE: 47374500 -495.429 180.021 -287.409 206.661 65.0803 125.879 -193.25 239.199 -326.676 PRESSAVG: 47374500 17.1956 8.98781 -17.4258 8.98781 -22.3211 15.1969 -17.4258 15.1969 -3.41419 GPRESSAVG: 47374500 16.55 9.60446 -19.0199 11.5221 -20.9179 15.1477 -16.1714 13.233 -3.79691 TIMING: 47374500 CPU: 55614.1, 0.00886067/step Wall: 55614.1, 0.00886067/step, 6.46214 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47374500 1914.2305 10384.2650 6844.0356 80.6843 -67439.4175 -801.3681 0.0000 0.0000 21951.2787 -27066.2915 310.2046 -49017.5702 -26903.6827 310.2866 -271.5191 -252.3413 313753.6449 -2.8466 -2.7216 LDB: ============= START OF LOAD BALANCING ============== 55619.6 LDB: ============== END OF LOAD BALANCING =============== 55619.6 LDB: =============== DONE WITH MIGRATION ================ 55619.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55619.9 LDB: Largest compute 116 load 0.041892 is 13.9% of average load 0.300497 LDB: Average compute 0.011334 is 3.8% of average load 0.300497 LDB: TIME 55619.9 LOAD: AVG 0.300497 MAX 0.323948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55619.9 LOAD: AVG 0.300497 MAX 0.323948 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55619.9 LOAD: AVG 0.300497 MAX 0.318159 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55619.9 LDB: =============== DONE WITH MIGRATION ================ 55619.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47375000 WRITING COORDINATES TO RESTART FILE AT STEP 47375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47375000 188.242 334.975 -833.015 334.975 665.005 43.6082 -833.015 43.6082 -18.7273 GPRESSURE: 47375000 188.831 133.133 -770.46 285.028 450.478 -4.94865 -742.34 331.275 223.158 PRESSAVG: 47375000 -8.53794 2.22263 -29.8403 2.22263 -40.0639 0.542277 -29.8403 0.542277 -14.0863 GPRESSAVG: 47375000 -9.29659 0.599941 -29.4192 -0.252918 -39.5869 0.900784 -29.3174 -0.141938 -15.0101 TIMING: 47375000 CPU: 55618.5, 0.00894772/step Wall: 55618.5, 0.00894772/step, 6.52438 hours remaining, 3762.992188 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: 47375000 1851.7895 10524.2026 6863.4066 82.7046 -67529.9989 -574.5709 0.0000 0.0000 21933.0129 -26849.4536 309.9465 -48782.4665 -26670.9344 311.1061 278.1732 287.4892 312433.9199 -20.8961 -21.2979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47375000 PRESSURE: 47375500 -116.581 167.019 -245.356 167.019 37.9708 13.8116 -245.356 13.8116 -237.56 GPRESSURE: 47375500 -8.19237 141.266 -264.691 258.539 -38.3315 88.2457 -34.8074 197.688 -200.752 PRESSAVG: 47375500 112.256 -9.79013 -49.6303 -9.79013 -96.2135 20.4003 -49.6303 20.4003 7.00402 GPRESSAVG: 47375500 111.596 -10.567 -51.5172 -9.5717 -97.3616 20.6348 -48.5167 22.2263 7.39189 TIMING: 47375500 CPU: 55623, 0.00895536/step Wall: 55623, 0.00895536/step, 6.5287 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47375500 1814.2438 10274.5639 6821.2125 96.1721 -67658.1778 -701.1919 0.0000 0.0000 21805.8386 -27547.3388 308.1493 -49353.1774 -27374.8759 310.0228 -105.3902 -82.4253 311314.9771 7.6823 7.2086 PRESSURE: 47376000 -75.193 168.972 -189.068 168.972 -18.0685 -0.826841 -189.068 -0.826841 346.844 GPRESSURE: 47376000 12.254 414.936 -104.543 84.1831 -123.856 163.005 -327.913 -16.9987 473.021 PRESSAVG: 47376000 -25.9916 8.52151 -44.0471 8.52151 11.4584 29.6324 -44.0471 29.6324 -10.9845 GPRESSAVG: 47376000 -27.0132 10.592 -44.4619 10.1411 11.857 29.7172 -43.5198 26.9455 -10.7604 TIMING: 47376000 CPU: 55627.5, 0.00888232/step Wall: 55627.5, 0.00888232/step, 6.47422 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47376000 1774.4848 10330.4424 6808.6459 79.1260 -67916.3532 -614.8121 0.0000 0.0000 21956.7850 -27581.6811 310.2824 -49538.4661 -27402.7258 308.0367 84.5274 120.4733 310610.2273 -8.5059 -8.6388 PRESSURE: 47376500 -22.9447 399.107 -32.5279 399.107 145.276 -262.057 -32.5279 -262.057 186.584 GPRESSURE: 47376500 -16.1109 236.584 -91.5856 240.556 98.7384 -171.629 -81.8892 -187.238 268.556 PRESSAVG: 47376500 -3.0479 14.7135 26.3599 14.7135 -37.3693 -28.2439 26.3599 -28.2439 0.292924 GPRESSAVG: 47376500 -2.75051 12.8415 29.1558 15.5281 -35.6321 -28.9946 26.1708 -27.5304 0.0696014 TIMING: 47376500 CPU: 55631.9, 0.00887084/step Wall: 55631.9, 0.00887084/step, 6.46463 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47376500 1863.0102 10319.7421 6874.4190 79.9893 -67762.6195 -660.8723 0.0000 0.0000 21939.5362 -27346.7949 310.0387 -49286.3311 -27170.7885 309.6954 102.9717 117.0610 310692.4465 -13.3748 -12.7710 LDB: ============= START OF LOAD BALANCING ============== 55633.8 LDB: ============== END OF LOAD BALANCING =============== 55633.8 LDB: =============== DONE WITH MIGRATION ================ 55633.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55634.2 LDB: Largest compute 280 load 0.039597 is 13.1% of average load 0.301397 LDB: Average compute 0.011369 is 3.8% of average load 0.301397 LDB: TIME 55634.2 LOAD: AVG 0.301397 MAX 0.326809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55634.2 LOAD: AVG 0.301397 MAX 0.326809 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55634.2 LOAD: AVG 0.301397 MAX 0.319301 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55634.2 LDB: =============== DONE WITH MIGRATION ================ 55634.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47377000 197.619 121.115 210.542 121.115 448.92 337.346 210.542 337.346 -185.992 GPRESSURE: 47377000 71.0356 198.494 321.411 121.267 551.18 369.447 233.375 286.265 -137.218 PRESSAVG: 47377000 61.2128 -30.541 21.5246 -30.541 -30.4912 26.0698 21.5246 26.0698 -10.2166 GPRESSAVG: 47377000 62.1906 -29.58 20.8511 -30.7694 -30.8315 24.5293 22.0959 24.7445 -10.6534 TIMING: 47377000 CPU: 55636.4, 0.00897629/step Wall: 55636.4, 0.00897629/step, 6.54022 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47377000 1855.2455 10324.4866 6797.2864 88.5959 -68012.1058 -419.5729 0.0000 0.0000 21830.9507 -27535.1135 308.5042 -49366.0642 -27366.1914 309.7169 153.5160 161.6657 309717.9779 6.8350 6.9019 PRESSURE: 47377500 -255.407 266.681 388.444 266.681 -155.35 80.6183 388.444 80.6183 138.955 GPRESSURE: 47377500 -190.907 110.373 270.443 308.398 -146.47 185.052 88.663 271.075 167.893 PRESSAVG: 47377500 -23.4447 -28.6512 10.3434 -28.6512 4.49542 -9.14584 10.3434 -9.14584 21.7879 GPRESSAVG: 47377500 -21.4585 -26.2281 13.9369 -30.0715 5.33151 -9.21049 10.9354 -9.32169 21.3051 TIMING: 47377500 CPU: 55640.9, 0.00902431/step Wall: 55640.9, 0.00902431/step, 6.57396 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47377500 1874.1192 10280.7095 6813.7782 69.2996 -67459.6847 -715.2752 0.0000 0.0000 21809.5055 -27327.5479 308.2011 -49137.0534 -27162.3962 309.0754 -90.6003 -56.4946 312147.3273 0.9462 1.7260 PRESSURE: 47378000 598.343 -62.576 -106.193 -62.576 229.78 402.024 -106.193 402.024 1057.27 GPRESSURE: 47378000 690.111 -57.3037 15.0577 35.2789 376.646 385.775 -157.345 330.315 917.108 PRESSAVG: 47378000 -25.4037 -20.2584 27.6223 -20.2584 33.579 -31.4594 27.6223 -31.4594 13.8496 GPRESSAVG: 47378000 -23.6091 -20.6003 27.2281 -19.5203 32.2161 -31.2723 26.6075 -30.663 14.5547 TIMING: 47378000 CPU: 55645.4, 0.00900943/step Wall: 55645.4, 0.00900943/step, 6.56187 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47378000 1908.1946 10361.0819 6815.6264 77.4907 -68066.4012 -578.3257 0.0000 0.0000 22047.0615 -27435.2719 311.5582 -49482.3334 -27269.3414 309.5983 628.4642 661.2884 310624.4293 7.3416 7.7206 LDB: ============= START OF LOAD BALANCING ============== 55648.3 LDB: ============== END OF LOAD BALANCING =============== 55648.3 LDB: =============== DONE WITH MIGRATION ================ 55648.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55648.6 LDB: Largest compute 280 load 0.045084 is 14.9% of average load 0.301711 LDB: Average compute 0.011388 is 3.8% of average load 0.301711 LDB: TIME 55648.6 LOAD: AVG 0.301711 MAX 0.328892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55648.6 LOAD: AVG 0.301711 MAX 0.328892 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55648.6 LOAD: AVG 0.301711 MAX 0.319348 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55648.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55648.6 PRESSURE: 47378500 -232.058 -8.6932 223.695 -8.6932 -84.8494 19.5586 223.695 19.5586 486.116 GPRESSURE: 47378500 -126.254 -193.902 275.87 121.455 -28.516 68.68 73.336 1.88349 316.618 PRESSAVG: 47378500 -18.0328 -7.08197 -72.8493 -7.08197 43.7424 -12.666 -72.8493 -12.666 32.4252 GPRESSAVG: 47378500 -19.2866 -8.03666 -73.0284 -7.14348 46.0105 -11.7421 -73.6853 -11.4232 32.2237 TIMING: 47378500 CPU: 55649.9, 0.00899401/step Wall: 55649.9, 0.00899402/step, 6.54939 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47378500 1931.2945 10329.8002 6825.3530 70.8249 -68161.2870 -351.5844 0.0000 0.0000 21988.1575 -27367.4414 310.7258 -49355.5989 -27198.3489 310.2462 56.4031 53.9495 310432.2843 19.3783 19.6492 PRESSURE: 47379000 445.566 55.619 133.126 55.619 -293.23 -12.8 133.126 -12.8 -488.011 GPRESSURE: 47379000 477.286 -100.758 142.864 113.282 -260.379 48.8716 67.5253 130.208 -495.463 PRESSAVG: 47379000 18.329 -16.0359 -31.5606 -16.0359 -24.562 -38.007 -31.5606 -38.007 14.9618 GPRESSAVG: 47379000 19.9509 -15.0103 -31.0162 -16.0774 -24.7937 -38.4098 -31.3319 -37.9261 13.3303 TIMING: 47379000 CPU: 55654.4, 0.00891528/step Wall: 55654.4, 0.00891528/step, 6.49082 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47379000 1868.0922 10371.0387 6869.6078 75.7788 -67497.6079 -823.8996 0.0000 0.0000 21898.1522 -27238.8378 309.4538 -49136.9900 -27076.3893 309.1571 -111.8916 -92.8519 310552.6147 2.9096 2.8292 PRESSURE: 47379500 205.303 -290.08 85.3729 -290.08 451.645 103.98 85.3729 103.98 -112.104 GPRESSURE: 47379500 303.306 -198.233 65.7977 -304.257 317.977 -65.1798 -16.889 -12.5133 -3.61115 PRESSAVG: 47379500 28.6985 -29.0265 -67.2935 -29.0265 4.17821 -13.7727 -67.2935 -13.7727 11.0414 GPRESSAVG: 47379500 27.439 -28.5151 -66.395 -29.903 5.2241 -14.3824 -66.2815 -15.5273 10.965 TIMING: 47379500 CPU: 55658.8, 0.00889907/step Wall: 55658.8, 0.00889907/step, 6.47778 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47379500 1842.4586 10371.0851 6792.7038 83.5285 -67890.6943 -407.9279 0.0000 0.0000 21847.1747 -27361.6716 308.7335 -49208.8463 -27202.7338 309.5532 181.6151 205.8908 311501.4252 14.6394 14.5427 LDB: ============= START OF LOAD BALANCING ============== 55662.5 LDB: ============== END OF LOAD BALANCING =============== 55662.5 LDB: =============== DONE WITH MIGRATION ================ 55662.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55662.9 LDB: Largest compute 2832 load 0.040533 is 13.5% of average load 0.300318 LDB: Average compute 0.011364 is 3.8% of average load 0.300318 LDB: TIME 55662.9 LOAD: AVG 0.300318 MAX 0.323414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55662.9 LOAD: AVG 0.300318 MAX 0.323414 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55662.9 LOAD: AVG 0.300318 MAX 0.317293 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55662.9 LDB: =============== DONE WITH MIGRATION ================ 55662.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47380000 WRITING COORDINATES TO RESTART FILE AT STEP 47380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47380000 463.003 -1.41125 109.501 -1.41125 170.696 143.721 109.501 143.721 -350.738 GPRESSURE: 47380000 375.954 58.6747 120.381 17.8927 260.972 184.318 -165.989 -149.506 -333.065 PRESSAVG: 47380000 73.9041 -24.2916 -5.52116 -24.2916 -30.2414 -26.8021 -5.52116 -26.8021 15.3809 GPRESSAVG: 47380000 72.7263 -24.3376 -6.99738 -23.5085 -30.4305 -27.7369 -5.69144 -24.244 15.0175 TIMING: 47380000 CPU: 55663.3, 0.00896005/step Wall: 55663.3, 0.00896005/step, 6.52093 hours remaining, 3762.992188 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: 47380000 1847.5444 10388.9718 6805.1844 79.4771 -67552.4844 -667.8142 0.0000 0.0000 21922.4375 -27176.6833 309.7970 -49099.1208 -27007.4902 310.6598 94.3203 101.2869 310846.2117 19.6812 19.1045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47380000 PRESSURE: 47380500 66.8333 73.0892 56.3245 73.0892 -401.477 547.939 56.3245 547.939 303.185 GPRESSURE: 47380500 -52.8935 -182.119 155.952 168.035 -350.815 567.6 163.885 371.274 317.56 PRESSAVG: 47380500 -8.75825 -15.1599 -83.997 -15.1599 -19.0124 22.0812 -83.997 22.0812 9.93546 GPRESSAVG: 47380500 -9.26058 -15.6353 -84.3851 -17.1651 -18.049 24.134 -82.9954 23.7224 8.61487 TIMING: 47380500 CPU: 55667.8, 0.00896122/step Wall: 55667.8, 0.00896122/step, 6.52053 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47380500 1851.4365 10454.2517 6816.7536 86.9337 -67657.2768 -672.8427 0.0000 0.0000 22044.0099 -27076.7340 311.5150 -49120.7439 -26906.9847 310.4375 -10.4864 -28.7160 311065.8816 -5.9450 -6.2316 PRESSURE: 47381000 -91.8186 -116.367 -115.87 -116.367 275.893 71.851 -115.87 71.851 328.941 GPRESSURE: 47381000 -87.9929 -56.2592 -64.6767 -124.801 203.302 150.215 -59.8515 -3.28996 458.353 PRESSAVG: 47381000 -52.4865 25.8625 -36.937 25.8625 61.9097 -15.9427 -36.937 -15.9427 -10.8678 GPRESSAVG: 47381000 -54.3609 24.1135 -37.2325 25.135 61.7218 -16.486 -39.9833 -14.2865 -9.16242 TIMING: 47381000 CPU: 55672.3, 0.00899744/step Wall: 55672.3, 0.00899744/step, 6.54564 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47381000 1806.5693 10416.5802 6877.0480 88.6999 -67540.7662 -728.0377 0.0000 0.0000 22166.9886 -26912.9179 313.2529 -49079.9065 -26744.6743 311.5077 171.0050 191.2208 312364.3690 -0.4815 -0.6005 LDB: ============= START OF LOAD BALANCING ============== 55676.9 LDB: ============== END OF LOAD BALANCING =============== 55676.9 LDB: =============== DONE WITH MIGRATION ================ 55676.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55677.3 LDB: Largest compute 280 load 0.041121 is 13.6% of average load 0.301265 LDB: Average compute 0.011361 is 3.8% of average load 0.301265 LDB: TIME 55677.3 LOAD: AVG 0.301265 MAX 0.32484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55677.3 LOAD: AVG 0.301265 MAX 0.32484 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55677.3 LOAD: AVG 0.301265 MAX 0.319206 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55677.3 LDB: =============== DONE WITH MIGRATION ================ 55677.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47381500 303.552 30.81 353.27 30.81 -69.8142 -198.782 353.27 -198.782 -176.653 GPRESSURE: 47381500 287.214 -107.343 292.329 79.0649 -90.3815 -238.994 124.003 -249.359 -90.6403 PRESSAVG: 47381500 16.7937 -17.6985 43.5776 -17.6985 2.58695 -26.7997 43.5776 -26.7997 10.5759 GPRESSAVG: 47381500 15.6832 -16.5475 42.4634 -16.3003 4.56037 -26.9663 42.3809 -27.3959 9.90684 TIMING: 47381500 CPU: 55676.8, 0.00904149/step Wall: 55676.8, 0.00904149/step, 6.57643 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47381500 1855.5142 10370.3331 6913.6577 80.4702 -67544.2416 -716.9177 0.0000 0.0000 21904.2033 -27136.9809 309.5394 -49041.1842 -26969.2659 310.8027 19.0284 35.3973 311768.0805 9.9855 10.0501 PRESSURE: 47382000 261.106 -46.0472 -15.5345 -46.0472 349.94 -235.014 -15.5345 -235.014 226.845 GPRESSURE: 47382000 357.942 73.6891 -193.156 53.2633 368.924 -364.982 -56.405 -221.601 175.27 PRESSAVG: 47382000 -1.37934 74.9287 -44.3153 74.9287 71.3578 41.5456 -44.3153 41.5456 -38.4358 GPRESSAVG: 47382000 -1.97983 74.5133 -41.9698 73.8056 72.9282 42.325 -42.5069 40.4255 -39.9199 TIMING: 47382000 CPU: 55681.3, 0.00896277/step Wall: 55681.3, 0.00896277/step, 6.51793 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47382000 1838.5135 10309.9036 6821.0363 93.4628 -68002.3198 -398.6007 0.0000 0.0000 22038.6840 -27299.3203 311.4398 -49338.0043 -27120.2642 310.2292 279.2967 300.7120 310841.4957 10.5142 10.3428 PRESSURE: 47382500 -70.7444 197.934 -99.3238 197.934 -569.673 -18.692 -99.3238 -18.692 -1039.63 GPRESSURE: 47382500 -174.881 259.427 -128.249 374.381 -520.836 9.84787 7.74219 120.118 -964.396 PRESSAVG: 47382500 60.9673 67.5143 9.80606 67.5143 -16.1785 31.3941 9.80606 31.3941 3.44604 GPRESSAVG: 47382500 62.0798 68.2196 9.46991 65.8297 -14.701 29.3593 8.7335 32.5371 4.05636 TIMING: 47382500 CPU: 55685.7, 0.00895648/step Wall: 55685.7, 0.00895648/step, 6.51211 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47382500 1877.5394 10456.0337 6866.9844 81.2522 -67814.0223 -739.1599 0.0000 0.0000 21909.9321 -27361.4404 309.6203 -49271.3725 -27200.7801 309.6069 -560.0155 -553.3708 309971.7178 16.0783 17.1450 LDB: ============= START OF LOAD BALANCING ============== 55691.2 LDB: ============== END OF LOAD BALANCING =============== 55691.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55691.2 LDB: ============= START OF LOAD BALANCING ============== 55691.6 LDB: Largest compute 280 load 0.039675 is 13.2% of average load 0.300520 LDB: Average compute 0.011342 is 3.8% of average load 0.300520 LDB: TIME 55691.6 LOAD: AVG 0.30052 MAX 0.322805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55691.6 LOAD: AVG 0.30052 MAX 0.322805 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55691.6 LOAD: AVG 0.30052 MAX 0.316716 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55691.6 LDB: =============== DONE WITH MIGRATION ================ 55691.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47383000 288.35 -251.248 -208.689 -251.248 -381.228 415.09 -208.689 415.09 608.02 GPRESSURE: 47383000 97.188 81.6359 -389.883 -372.223 -302.445 442.696 61.5388 426.521 708.305 PRESSAVG: 47383000 -11.6507 9.49886 64.3795 9.49886 -43.571 -3.19019 64.3795 -3.19019 15.2105 GPRESSAVG: 47383000 -11.6146 9.14323 61.2425 10.104 -44.0205 -1.17387 63.0888 -1.35993 16.0876 TIMING: 47383000 CPU: 55690.2, 0.00890441/step Wall: 55690.2, 0.00890441/step, 6.47301 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47383000 1845.0743 10398.6411 6843.4691 80.9773 -67489.6650 -610.4477 0.0000 0.0000 22021.6539 -26910.2971 311.1991 -48931.9510 -26739.3367 310.1091 171.7139 167.6829 311157.2076 -13.3370 -13.1825 PRESSURE: 47383500 51.6754 538.457 25.8236 538.457 -177.27 82.3554 25.8236 82.3554 147.203 GPRESSURE: 47383500 121.541 750.267 93.6144 292.228 -210.056 229.025 144.088 -64.6137 168.013 PRESSAVG: 47383500 -29.8227 35.5845 31.4248 35.5845 22.8547 49.5246 31.4248 49.5246 -27.8516 GPRESSAVG: 47383500 -29.1105 36.3518 32.8326 34.5889 24.1754 48.9647 31.012 48.7595 -27.7157 TIMING: 47383500 CPU: 55694.6, 0.00889446/step Wall: 55694.6, 0.00889446/step, 6.46454 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47383500 1842.5609 10500.4018 6861.2332 94.4137 -67588.6905 -621.5761 0.0000 0.0000 21956.2456 -26955.4115 310.2748 -48911.6570 -26790.1393 311.4213 7.2029 26.4994 311748.6106 -11.6065 -10.8836 PRESSURE: 47384000 -522.072 175.398 93.6212 175.398 -483.722 61.2324 93.6212 61.2324 -263.114 GPRESSURE: 47384000 -404.958 526.717 -34.5099 260.075 -483.665 207.444 30.0494 24.5848 -295.086 PRESSAVG: 47384000 -31.8339 -8.38656 37.6831 -8.38656 4.53758 5.07721 37.6831 5.07721 -9.9106 GPRESSAVG: 47384000 -31.1066 -9.0667 38.2912 -8.06878 4.62332 1.42202 36.5839 4.44067 -8.68913 TIMING: 47384000 CPU: 55699.1, 0.00893056/step Wall: 55699.1, 0.00893055/step, 6.48954 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47384000 1883.8231 10359.3845 6819.8118 81.3387 -67835.8154 -665.4628 0.0000 0.0000 22010.7058 -27346.2143 311.0444 -49356.9201 -27176.6170 310.3832 -422.9694 -394.5696 311508.1378 -12.4023 -11.7241 PRESSURE: 47384500 -299.719 -21.997 375.044 -21.997 -235.477 223.324 375.044 223.324 -263.485 GPRESSURE: 47384500 -343.53 -348.429 315.253 113.955 -245.596 107.757 264.232 54.9173 -189.223 PRESSAVG: 47384500 -59.57 15.3306 23.0757 15.3306 47.3105 -37.9733 23.0757 -37.9733 32.1933 GPRESSAVG: 47384500 -56.0117 15.2907 22.088 17.7959 47.7657 -38.6639 22.7585 -37.4626 31.2762 TIMING: 47384500 CPU: 55703.6, 0.00889274/step Wall: 55703.6, 0.00889274/step, 6.46082 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47384500 1884.4048 10454.2433 6862.0476 77.8044 -67922.5079 -524.9053 0.0000 0.0000 21912.9105 -27256.0024 309.6624 -49168.9129 -27095.6423 309.9947 -266.2268 -259.4497 311165.2748 6.6446 7.6767 LDB: ============= START OF LOAD BALANCING ============== 55705.5 LDB: ============== END OF LOAD BALANCING =============== 55705.5 LDB: =============== DONE WITH MIGRATION ================ 55705.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55705.9 LDB: Largest compute 280 load 0.039854 is 13.3% of average load 0.300632 LDB: Average compute 0.011349 is 3.8% of average load 0.300632 LDB: TIME 55705.9 LOAD: AVG 0.300632 MAX 0.334294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55705.9 LOAD: AVG 0.300632 MAX 0.334294 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55705.9 LOAD: AVG 0.300632 MAX 0.318323 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55705.9 LDB: =============== DONE WITH MIGRATION ================ 55705.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47385000 WRITING COORDINATES TO RESTART FILE AT STEP 47385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47385000 -97.3785 98.1328 -9.48839 98.1328 301.417 83.4113 -9.48839 83.4113 405.58 GPRESSURE: 47385000 -101.4 -82.5324 65.4227 259.56 445.54 -49.6687 65.7499 104.229 346.858 PRESSAVG: 47385000 0.697577 -50.3515 4.1501 -50.3515 47.7189 -22.3403 4.1501 -22.3403 -14.7645 GPRESSAVG: 47385000 0.748363 -47.994 4.18718 -51.4912 48.4687 -21.7435 2.36406 -24.6668 -15.5753 TIMING: 47385000 CPU: 55708, 0.00896706/step Wall: 55708, 0.00896706/step, 6.51358 hours remaining, 3762.992188 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: 47385000 1861.8893 10342.8025 6869.5853 74.7961 -67936.8101 -476.7579 0.0000 0.0000 21973.8959 -27290.5990 310.5242 -49264.4949 -27110.4463 310.6943 203.2060 230.3327 312377.5447 11.2173 11.2139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47385000 PRESSURE: 47385500 -131.542 155.442 214.083 155.442 104.364 113.364 214.083 113.364 -341.629 GPRESSURE: 47385500 -67.4872 26.6779 191.467 202.356 84.1893 42.1597 95.2003 141.341 -306.042 PRESSAVG: 47385500 62.7174 29.1147 -57.5666 29.1147 -33.571 -16.5184 -57.5666 -16.5184 9.8324 GPRESSAVG: 47385500 63.4385 28.4861 -56.2231 29.1574 -34.9523 -16.0713 -59.3209 -16.1495 12.7478 TIMING: 47385500 CPU: 55712.5, 0.00891744/step Wall: 55712.5, 0.00891744/step, 6.47629 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47385500 1894.0422 10362.1008 6902.6564 78.5697 -67737.2244 -623.0063 0.0000 0.0000 21924.8935 -27197.9681 309.8317 -49122.8616 -27030.5705 309.6070 -122.9357 -96.4465 311385.1222 12.9929 13.7447 PRESSURE: 47386000 135.542 -56.355 -191.791 -56.355 440.052 5.50006 -191.791 5.50006 171.622 GPRESSURE: 47386000 343.253 -143.139 -230.729 26.6362 273.115 -90.9859 -239.946 -0.398981 200.901 PRESSAVG: 47386000 11.7411 18.1007 28.5584 18.1007 -26.4814 -23.1307 28.5584 -23.1307 17.8944 GPRESSAVG: 47386000 10.6942 17.5479 27.9992 18.0374 -28.3615 -24.0303 30.2896 -22.8303 18.5866 TIMING: 47386000 CPU: 55717, 0.00895623/step Wall: 55717, 0.00895623/step, 6.50322 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47386000 1895.5758 10446.2068 6925.1323 87.3939 -67717.8888 -605.1097 0.0000 0.0000 21668.6751 -27300.0146 306.2110 -48968.6897 -27131.0823 309.6621 249.0720 272.4233 311786.9174 1.0514 0.3064 LDB: ============= START OF LOAD BALANCING ============== 55719.8 LDB: ============== END OF LOAD BALANCING =============== 55719.8 LDB: =============== DONE WITH MIGRATION ================ 55719.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55720.2 LDB: Largest compute 108 load 0.037625 is 12.5% of average load 0.300700 LDB: Average compute 0.011351 is 3.8% of average load 0.300700 LDB: TIME 55720.2 LOAD: AVG 0.3007 MAX 0.321856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55720.2 LOAD: AVG 0.3007 MAX 0.321856 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55720.2 LOAD: AVG 0.3007 MAX 0.318578 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55720.2 LDB: =============== DONE WITH MIGRATION ================ 55720.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47386500 -292.854 154.159 325.573 154.159 31.7765 -54.4422 325.573 -54.4422 -322.233 GPRESSURE: 47386500 -350.253 214.451 237.036 -7.06776 24.8218 -28.0101 187.29 58.8513 -228.327 PRESSAVG: 47386500 109.521 16.1516 57.3877 16.1516 -56.7645 19.9512 57.3877 19.9512 1.42635 GPRESSAVG: 47386500 111.045 14.6275 58.2112 18.8886 -57.2603 18.6567 54.3869 19.8076 -0.164887 TIMING: 47386500 CPU: 55721.5, 0.00901288/step Wall: 55721.5, 0.00901288/step, 6.5431 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47386500 1877.8374 10328.9650 6841.9567 91.9045 -67872.0552 -625.3733 0.0000 0.0000 21919.6349 -27437.1300 309.7574 -49356.7649 -27264.0927 309.3362 -194.4371 -184.5860 310421.6899 18.0609 17.8733 PRESSURE: 47387000 -70.1744 -207.108 -457.514 -207.108 -65.0159 -212.632 -457.514 -212.632 306.776 GPRESSURE: 47387000 144.795 -157.068 -476.955 -89.9931 -182.405 -211.503 -321.418 19.2626 247.84 PRESSAVG: 47387000 33.5553 9.52866 -15.841 9.52866 2.28306 37.1174 -15.841 37.1174 5.70616 GPRESSAVG: 47387000 35.366 10.9212 -16.238 11.1895 2.45861 36.0428 -16.3396 36.831 4.16825 TIMING: 47387000 CPU: 55726, 0.00897719/step Wall: 55726, 0.00897719/step, 6.51594 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47387000 1850.7305 10463.2175 6837.5261 72.5038 -67810.3323 -598.1567 0.0000 0.0000 21812.9895 -27371.5216 308.2504 -49184.5111 -27205.5715 310.4223 57.1952 70.0768 311881.6535 13.8482 13.9976 PRESSURE: 47387500 2.32452 183.745 -0.616613 183.745 592.583 -203.094 -0.616613 -203.094 -63.9739 GPRESSURE: 47387500 117.555 304.007 51.2037 165.72 449.776 -137.322 -130.636 41.4534 -0.390368 PRESSAVG: 47387500 34.5376 -66.7247 13.5742 -66.7247 -17.1552 29.4797 13.5742 29.4797 15.2291 GPRESSAVG: 47387500 32.671 -65.8827 14.1404 -66.3777 -17.3345 30.9475 13.4005 28.5771 16.4693 TIMING: 47387500 CPU: 55730.4, 0.00892885/step Wall: 55730.4, 0.00892885/step, 6.47962 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47387500 1858.0432 10462.9280 6862.7262 85.8609 -67927.3389 -622.7147 0.0000 0.0000 21949.5864 -27330.9090 310.1807 -49280.4953 -27172.1933 309.1710 176.9780 188.9801 309927.0696 10.8705 10.6020 LDB: ============= START OF LOAD BALANCING ============== 55734.2 LDB: ============== END OF LOAD BALANCING =============== 55734.2 LDB: =============== DONE WITH MIGRATION ================ 55734.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55734.5 LDB: Largest compute 108 load 0.041283 is 13.7% of average load 0.300993 LDB: Average compute 0.011397 is 3.8% of average load 0.300993 LDB: TIME 55734.5 LOAD: AVG 0.300993 MAX 0.332006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55734.5 LOAD: AVG 0.300993 MAX 0.332006 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55734.5 LOAD: AVG 0.300993 MAX 0.318303 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55734.5 LDB: =============== DONE WITH MIGRATION ================ 55734.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47388000 -170.862 224.082 -468.186 224.082 -411.962 -132.908 -468.186 -132.908 -793.185 GPRESSURE: 47388000 -356.589 -20.9684 -469.424 300.809 -291.998 -147.772 -215.944 -342.067 -699.853 PRESSAVG: 47388000 26.5268 -0.0655632 42.2793 -0.0655632 2.59344 71.3914 42.2793 71.3914 -6.29205 GPRESSAVG: 47388000 26.2789 -0.0108621 43.2584 0.852499 4.91509 71.1292 45.0063 72.5135 -4.28679 TIMING: 47388000 CPU: 55734.9, 0.00894118/step Wall: 55734.9, 0.00894118/step, 6.48732 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47388000 1867.0682 10439.5036 6879.4136 85.0143 -67704.5442 -720.7254 0.0000 0.0000 21857.2238 -27297.0460 308.8755 -49154.2698 -27119.1313 310.7032 -458.6695 -449.4801 310395.6547 7.6094 8.9691 PRESSURE: 47388500 197.438 380.016 -103.9 380.016 24.4055 145.247 -103.9 145.247 -259.987 GPRESSURE: 47388500 240.971 219.057 -240.663 222.122 -18.4371 148.313 -115.038 62.851 -251.936 PRESSAVG: 47388500 -35.2974 -15.3168 -18.6396 -15.3168 44.4413 -43.5608 -18.6396 -43.5608 27.1095 GPRESSAVG: 47388500 -34.3398 -17.2263 -20.1244 -16.7696 41.4058 -43.2339 -19.3022 -43.4613 27.923 TIMING: 47388500 CPU: 55739.4, 0.00894391/step Wall: 55739.4, 0.00894391/step, 6.48806 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47388500 1836.3092 10408.7270 6881.2582 85.6032 -67579.0246 -633.8745 0.0000 0.0000 22019.6967 -26981.3049 311.1715 -49001.0015 -26809.8306 310.8970 -12.7145 -9.8008 311020.0392 12.0845 11.6630 PRESSURE: 47389000 57.6968 280.903 116.962 280.903 -95.4562 -178.576 116.962 -178.576 -318.001 GPRESSURE: 47389000 57.7374 284.628 45.9799 181.952 -88.6791 -354.647 89.8962 -312.744 -286.457 PRESSAVG: 47389000 -4.57695 -52.2182 0.795687 -52.2182 -7.60288 2.89814 0.795687 2.89814 2.27108 GPRESSAVG: 47389000 -6.51553 -51.5711 0.755074 -52.6853 -6.6851 3.09271 2.93433 0.720772 2.99185 TIMING: 47389000 CPU: 55743.9, 0.00895379/step Wall: 55743.9, 0.00895379/step, 6.49399 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47389000 1892.2364 10365.4209 6855.6908 74.8266 -67728.6783 -648.3284 0.0000 0.0000 22120.2974 -27068.5346 312.5931 -49188.8320 -26894.0719 310.9167 -118.5867 -105.7997 311137.0519 -3.3029 -3.4029 LDB: ============= START OF LOAD BALANCING ============== 55748.5 LDB: ============== END OF LOAD BALANCING =============== 55748.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55748.5 LDB: ============= START OF LOAD BALANCING ============== 55748.8 LDB: Largest compute 108 load 0.041153 is 13.7% of average load 0.299760 LDB: Average compute 0.011332 is 3.8% of average load 0.299760 LDB: TIME 55748.8 LOAD: AVG 0.29976 MAX 0.3278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55748.8 LOAD: AVG 0.29976 MAX 0.3278 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55748.8 LOAD: AVG 0.29976 MAX 0.31706 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55748.8 LDB: =============== DONE WITH MIGRATION ================ 55748.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47389500 188.087 -75.1808 285.717 -75.1808 2.36491 190.61 285.717 190.61 -258.461 GPRESSURE: 47389500 169.046 23.9985 417.39 -93.5448 33.6983 71.542 262.844 85.1249 -154.296 PRESSAVG: 47389500 17.9785 9.34343 -27.6885 9.34343 -3.43124 -27.7533 -27.6885 -27.7533 -10.5714 GPRESSAVG: 47389500 18.2897 8.82981 -27.936 10.4121 -3.42591 -27.0691 -27.5727 -26.034 -11.6252 TIMING: 47389500 CPU: 55748.3, 0.00894608/step Wall: 55748.3, 0.00894608/step, 6.48715 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47389500 1876.6312 10380.5936 6874.6359 85.0915 -67859.8889 -551.5075 0.0000 0.0000 22046.9065 -27147.5377 311.5560 -49194.4442 -26974.2684 311.1423 -22.6697 16.1493 311657.9932 1.3253 1.0795 WRITING COORDINATES TO DCD FILE AT STEP 47390000 WRITING COORDINATES TO RESTART FILE AT STEP 47390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47390000 -405.873 -281.118 147.158 -281.118 -488.296 49.3379 147.158 49.3379 -116.68 GPRESSURE: 47390000 -358.072 -329.195 67.0377 -170.84 -556.872 63.4783 -97.5821 166.614 -96.0116 PRESSAVG: 47390000 38.9453 10.9147 22.1214 10.9147 -37.3317 58.487 22.1214 58.487 -33.4518 GPRESSAVG: 47390000 40.0746 11.763 21.7345 10.523 -36.1343 58.0092 20.6087 57.0368 -35.7144 TIMING: 47390000 CPU: 55752.8, 0.00899636/step Wall: 55752.8, 0.00899636/step, 6.52236 hours remaining, 3762.992188 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: 47390000 1907.8404 10392.2693 6886.5601 87.0474 -67623.1806 -593.8844 0.0000 0.0000 21870.6658 -27072.6820 309.0654 -48943.3478 -26907.8472 310.2255 -336.9495 -336.9851 312781.1608 -10.6127 -10.5914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47390000 WRITING VELOCITIES TO RESTART FILE AT STEP 47390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47390500 411.231 -16.4917 129.343 -16.4917 139.015 173.148 129.343 173.148 -105.208 GPRESSURE: 47390500 468.283 137.814 196.925 104.978 152.958 43.8288 215.006 248.883 -165.068 PRESSAVG: 47390500 -23.8193 28.4841 25.5716 28.4841 -14.9479 -29.5357 25.5716 -29.5357 0.55476 GPRESSAVG: 47390500 -25.3415 27.5429 24.1756 28.584 -13.8646 -27.3814 27.0942 -28.8241 -0.317158 TIMING: 47390500 CPU: 55757.3, 0.00896011/step Wall: 55757.3, 0.00896011/step, 6.49484 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47390500 1915.3527 10333.6600 6890.6578 92.3699 -67929.6711 -450.8508 0.0000 0.0000 21947.7225 -27200.7591 310.1543 -49148.4816 -27032.8689 310.4781 148.3460 152.0576 312033.9557 -12.7375 -13.1744 LDB: ============= START OF LOAD BALANCING ============== 55762.8 LDB: ============== END OF LOAD BALANCING =============== 55762.8 LDB: =============== DONE WITH MIGRATION ================ 55762.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55763.2 LDB: Largest compute 280 load 0.042350 is 14.1% of average load 0.299674 LDB: Average compute 0.011307 is 3.8% of average load 0.299674 LDB: TIME 55763.2 LOAD: AVG 0.299674 MAX 0.322747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55763.2 LOAD: AVG 0.299674 MAX 0.322747 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55763.2 LOAD: AVG 0.299674 MAX 0.315294 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55763.2 LDB: =============== DONE WITH MIGRATION ================ 55763.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47391000 554.455 275.676 -114.819 275.676 -128.695 -341.155 -114.819 -341.155 -664.905 GPRESSURE: 47391000 438.288 172.802 -26.3261 186.617 -138.338 -343.774 -240.51 -91.3272 -490.796 PRESSAVG: 47391000 16.7321 12.4452 24.3257 12.4452 -31.1555 -37.2039 24.3257 -37.2039 10.5824 GPRESSAVG: 47391000 16.927 13.5846 22.7676 14.0086 -31.324 -36.4168 25.0096 -33.5157 10.595 TIMING: 47391000 CPU: 55761.8, 0.00891856/step Wall: 55761.8, 0.00891856/step, 6.46348 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47391000 1838.8792 10391.7146 6817.1768 96.8749 -68055.7281 -456.1363 0.0000 0.0000 22053.4738 -27313.7451 311.6488 -49367.2189 -27144.2448 310.4414 -79.7151 -63.6152 311097.0550 -1.2803 -1.2673 PRESSURE: 47391500 -31.9265 -153.852 196.88 -153.852 729.042 103.555 196.88 103.555 206.869 GPRESSURE: 47391500 -0.0873033 -272.958 293.169 99.0945 669.798 93.5942 300.461 -30.9277 182.151 PRESSAVG: 47391500 -81.0371 -45.1558 34.1914 -45.1558 85.2432 -95.2635 34.1914 -95.2635 -21.6785 GPRESSAVG: 47391500 -82.7575 -46.3667 32.5773 -47.3369 84.9056 -94.4962 35.771 -95.1164 -21.1129 TIMING: 47391500 CPU: 55766.2, 0.00894412/step Wall: 55766.2, 0.00894412/step, 6.48076 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47391500 1827.4414 10345.7795 6854.4257 95.6424 -67898.2891 -611.1816 0.0000 0.0000 22031.8342 -27354.3476 311.3430 -49386.1818 -27189.9675 309.6675 301.3282 283.9538 311943.3274 -5.8241 -6.3216 PRESSURE: 47392000 -187.71 -8.6417 -202.224 -8.6417 27.6351 115.355 -202.224 115.355 -204.843 GPRESSURE: 47392000 -220.44 -77.0088 -199.003 -63.8131 46.6578 109.678 -236.627 113.531 -180.898 PRESSAVG: 47392000 -14.7336 -49.0634 13.0142 -49.0634 46.4857 -15.3866 13.0142 -15.3866 9.66619 GPRESSAVG: 47392000 -13.9671 -48.0727 12.9988 -46.8587 47.6708 -16.184 14.2999 -14.2629 8.812 TIMING: 47392000 CPU: 55770.7, 0.00894563/step Wall: 55770.7, 0.00894563/step, 6.48061 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47392000 1901.3686 10389.0038 6864.3242 93.8523 -67976.1634 -429.0069 0.0000 0.0000 21871.6015 -27285.0199 309.0786 -49156.6214 -27106.1874 310.4072 -121.6392 -118.2267 310986.8082 13.8061 14.1719 PRESSURE: 47392500 253.054 142.884 195.269 142.884 201.006 -217.699 195.269 -217.699 577.148 GPRESSURE: 47392500 199.265 245.1 284.359 -45.1428 210.554 -166.644 147.875 -214.879 688.312 PRESSAVG: 47392500 -30.2468 -32.7129 22.9792 -32.7129 6.92584 -2.40267 22.9792 -2.40267 -1.9547 GPRESSAVG: 47392500 -30.9888 -32.5614 24.3601 -34.0646 6.45623 -1.82294 20.8597 -2.19402 1.61858 TIMING: 47392500 CPU: 55775.2, 0.0089548/step Wall: 55775.2, 0.0089548/step, 6.48601 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47392500 1805.2678 10437.8098 6849.8874 89.0768 -67951.4379 -522.4037 0.0000 0.0000 21823.7067 -27468.0931 308.4018 -49291.7999 -27293.7751 308.8218 343.7361 366.0438 311892.4340 -8.4252 -7.6380 LDB: ============= START OF LOAD BALANCING ============== 55777.1 LDB: ============== END OF LOAD BALANCING =============== 55777.1 LDB: =============== DONE WITH MIGRATION ================ 55777.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55777.5 LDB: Largest compute 2530 load 0.039827 is 13.3% of average load 0.300234 LDB: Average compute 0.011348 is 3.8% of average load 0.300234 LDB: TIME 55777.5 LOAD: AVG 0.300234 MAX 0.323333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55777.5 LOAD: AVG 0.300234 MAX 0.323333 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55777.5 LOAD: AVG 0.300234 MAX 0.317481 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55777.5 LDB: =============== DONE WITH MIGRATION ================ 55777.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47393000 21.7363 202.208 210.464 202.208 28.8971 41.9993 210.464 41.9993 -230.903 GPRESSURE: 47393000 69.2892 66.3109 128.46 273.645 -49.3496 55.7768 251.001 77.3453 -84.1166 PRESSAVG: 47393000 -57.77 -28.043 41.7101 -28.043 9.45313 -27.9112 41.7101 -27.9112 0.144338 GPRESSAVG: 47393000 -57.287 -28.4898 39.2755 -29.1281 10.4916 -28.7727 41.2269 -28.3259 -1.81361 TIMING: 47393000 CPU: 55779.7, 0.00901715/step Wall: 55779.7, 0.00901715/step, 6.52992 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47393000 1939.1785 10358.5618 6798.4982 67.9582 -67902.4985 -539.6569 0.0000 0.0000 21951.6143 -27326.3444 310.2093 -49277.9587 -27154.3887 309.5488 -60.0899 -21.3923 310405.7447 -16.0575 -16.2030 PRESSURE: 47393500 -835.95 -188.865 -183.968 -188.865 -117.991 73.3703 -183.968 73.3703 -235.946 GPRESSURE: 47393500 -801.183 -42.4354 -111.661 -12.5488 -135.907 -11.7392 -178.694 67.9669 -182.597 PRESSAVG: 47393500 16.6624 -48.0649 41.8651 -48.0649 23.2098 -13.2801 41.8651 -13.2801 9.24222 GPRESSAVG: 47393500 16.0873 -48.4592 41.0512 -48.3605 23.7507 -15.0904 42.6295 -12.4458 8.86395 TIMING: 47393500 CPU: 55784.2, 0.00893377/step Wall: 55784.2, 0.00893377/step, 6.4683 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47393500 1890.7933 10302.3684 6827.1470 79.7331 -67716.1404 -533.5336 0.0000 0.0000 21940.6278 -27209.0044 310.0541 -49149.6322 -27040.6789 309.4656 -396.6290 -373.2292 311913.3757 16.3715 16.2340 PRESSURE: 47394000 243.196 -208.827 405.186 -208.827 117.379 38.4493 405.186 38.4493 403.125 GPRESSURE: 47394000 126.299 -217.512 515.518 -35.2234 23.3219 41.1415 371.74 -88.6931 644.916 PRESSAVG: 47394000 -0.172353 59.8524 16.6688 59.8524 60.1789 42.0382 16.6688 42.0382 -8.0538 GPRESSAVG: 47394000 -0.987387 58.8661 18.8956 62.2883 59.8427 40.5042 16.9911 41.4671 -6.35192 TIMING: 47394000 CPU: 55788.6, 0.00896383/step Wall: 55788.6, 0.00896383/step, 6.48882 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47394000 1866.8983 10202.6403 6814.3819 75.3439 -67625.0335 -717.3541 0.0000 0.0000 21882.8664 -27500.2568 309.2378 -49383.1232 -27332.3274 309.9954 254.5667 264.8455 311175.0767 17.3176 17.5011 LDB: ============= START OF LOAD BALANCING ============== 55791.5 LDB: ============== END OF LOAD BALANCING =============== 55791.5 LDB: =============== DONE WITH MIGRATION ================ 55791.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55791.8 LDB: Largest compute 2542 load 0.038536 is 12.9% of average load 0.298862 LDB: Average compute 0.011305 is 3.8% of average load 0.298862 LDB: TIME 55791.8 LOAD: AVG 0.298862 MAX 0.333141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55791.8 LOAD: AVG 0.298862 MAX 0.333141 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55791.8 LOAD: AVG 0.298862 MAX 0.316321 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55791.8 LDB: =============== DONE WITH MIGRATION ================ 55791.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47394500 -236.783 -179.661 -13.3783 -179.661 -122.574 -31.9353 -13.3783 -31.9353 -39.4493 GPRESSURE: 47394500 -85.1667 -111.617 -150.199 -270.267 -127.788 -11.1312 -18.0681 -32.8327 -133.094 PRESSAVG: 47394500 -96.0286 -18.7967 -7.92419 -18.7967 87.02 34.1513 -7.92419 34.1513 -11.8733 GPRESSAVG: 47394500 -97.4265 -18.4195 -9.33915 -18.6158 86.017 35.1432 -8.50056 32.6061 -11.1729 TIMING: 47394500 CPU: 55793.1, 0.00893521/step Wall: 55793.1, 0.00893521/step, 6.46686 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47394500 1816.9819 10500.3717 6836.6260 91.1742 -67741.4394 -766.5872 0.0000 0.0000 21917.1411 -27345.7316 309.7222 -49262.8727 -27182.0090 309.2552 -132.9355 -115.3494 313021.0392 -6.9606 -7.5274 WRITING COORDINATES TO DCD FILE AT STEP 47395000 WRITING COORDINATES TO RESTART FILE AT STEP 47395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47395000 74.1203 -101.36 -213.826 -101.36 198.424 148.886 -213.826 148.886 -249.422 GPRESSURE: 47395000 -9.59084 -153.667 -150.963 -13.28 158.852 31.613 -261.744 -91.4997 -124.015 PRESSAVG: 47395000 28.0973 -41.0204 79.7572 -41.0204 39.4841 21.3645 79.7572 21.3645 -10.8278 GPRESSAVG: 47395000 25.9302 -41.9139 80.1812 -41.4938 39.6182 20.3767 78.9818 21.5738 -9.91586 TIMING: 47395000 CPU: 55797.8, 0.00931239/step Wall: 55797.8, 0.00931239/step, 6.73855 hours remaining, 3762.992188 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: 47395000 1925.9978 10421.9022 6843.6598 73.0356 -67754.7025 -809.0264 0.0000 0.0000 21912.5144 -27386.6191 309.6568 -49299.1335 -27219.8834 309.8062 7.7075 8.4156 309625.0460 18.9179 18.5442 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47395000 PRESSURE: 47395500 -647.279 144.218 22.1695 144.218 165.811 15.2775 22.1695 15.2775 8.08746 GPRESSURE: 47395500 -613.915 79.8236 87.9145 219.613 350.533 120.578 33.0441 -73.1188 -90.0218 PRESSAVG: 47395500 -42.3414 -47.3271 -10.8334 -47.3271 40.538 30.9102 -10.8334 30.9102 7.62553 GPRESSAVG: 47395500 -43.247 -47.4011 -8.63101 -47.5279 39.7674 31.013 -12.9501 30.6651 8.27384 TIMING: 47395500 CPU: 55802.3, 0.00902463/step Wall: 55802.3, 0.00902463/step, 6.52907 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47395500 1827.0754 10432.6424 6860.9537 73.4083 -67939.2601 -526.8135 0.0000 0.0000 21787.1127 -27484.8811 307.8847 -49271.9938 -27316.9414 310.2239 -157.7934 -117.8015 310418.1429 1.9407 1.5981 LDB: ============= START OF LOAD BALANCING ============== 55806 LDB: ============== END OF LOAD BALANCING =============== 55806 LDB: =============== DONE WITH MIGRATION ================ 55806 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55806.4 LDB: Largest compute 280 load 0.039207 is 13.0% of average load 0.301486 LDB: Average compute 0.011406 is 3.8% of average load 0.301486 LDB: TIME 55806.4 LOAD: AVG 0.301486 MAX 0.334372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55806.4 LOAD: AVG 0.301486 MAX 0.334372 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55806.4 LOAD: AVG 0.301486 MAX 0.318682 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55806.4 LDB: =============== DONE WITH MIGRATION ================ 55806.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47396000 -444.225 219.464 230.072 219.464 -425.664 11.2601 230.072 11.2601 -434.461 GPRESSURE: 47396000 -431.01 75.8868 54.6668 -67.3593 -296.511 41.7441 259.569 97.3211 -516.096 PRESSAVG: 47396000 -45.0482 -17.1991 10.9551 -17.1991 -33.1506 63.3778 10.9551 63.3778 10.2008 GPRESSAVG: 47396000 -45.306 -16.5998 7.95306 -19.1866 -33.6453 62.0641 11.892 65.1949 8.85362 TIMING: 47396000 CPU: 55806.8, 0.00902212/step Wall: 55806.8, 0.00902212/step, 6.526 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47396000 1892.9787 10505.7441 6839.8900 90.3273 -67832.7269 -736.0340 0.0000 0.0000 21982.9473 -27256.8735 310.6521 -49239.8209 -27084.9680 309.2997 -434.7835 -414.5391 310654.6771 -22.6660 -23.3659 PRESSURE: 47396500 -521.296 201.439 -375.213 201.439 415.503 96.8837 -375.213 96.8837 -174.649 GPRESSURE: 47396500 -276.203 174.556 -140.251 250.418 437.243 12.3658 -376.1 117.69 -227.982 PRESSAVG: 47396500 -27.7082 -27.2838 75.3913 -27.2838 -21.4942 47.6137 75.3913 47.6137 10.9201 GPRESSAVG: 47396500 -27.401 -27.1028 76.496 -26.9449 -20.1675 45.2526 73.9184 45.4542 8.43569 TIMING: 47396500 CPU: 55811.3, 0.00893471/step Wall: 55811.3, 0.00893471/step, 6.46153 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47396500 1903.1399 10344.8113 6844.2194 83.4830 -67673.4126 -811.5659 0.0000 0.0000 21949.7297 -27359.5951 310.1827 -49309.3248 -27191.5356 310.9069 -93.4805 -22.3140 310748.3169 -12.7608 -13.0443 PRESSURE: 47397000 210.326 -60.1326 380.133 -60.1326 652.656 -3.84941 380.133 -3.84941 555.662 GPRESSURE: 47397000 159.984 -24.6113 429.598 -88.4598 581.009 161.987 368.636 -67.4305 726.095 PRESSAVG: 47397000 0.735316 36.4839 18.9733 36.4839 -12.8656 -11.4936 18.9733 -11.4936 -17.7228 GPRESSAVG: 47397000 -1.84679 35.3873 16.7767 36.4409 -15.5799 -14.9194 20.6509 -8.77661 -16.3224 TIMING: 47397000 CPU: 55815.7, 0.00893349/step Wall: 55815.7, 0.00893349/step, 6.45941 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47397000 1878.1271 10386.6728 6866.1876 78.8160 -67832.9008 -519.2136 0.0000 0.0000 21891.7378 -27250.5731 309.3632 -49142.3109 -27085.9480 308.8333 472.8813 489.0293 311692.6380 -9.9510 -11.2497 LDB: ============= START OF LOAD BALANCING ============== 55820.3 LDB: ============== END OF LOAD BALANCING =============== 55820.3 LDB: =============== DONE WITH MIGRATION ================ 55820.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55820.7 LDB: Largest compute 108 load 0.038643 is 12.8% of average load 0.301756 LDB: Average compute 0.011370 is 3.8% of average load 0.301756 LDB: TIME 55820.7 LOAD: AVG 0.301756 MAX 0.33392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55820.7 LOAD: AVG 0.301756 MAX 0.33392 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55820.7 LOAD: AVG 0.301756 MAX 0.319598 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55820.7 LDB: =============== DONE WITH MIGRATION ================ 55820.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47397500 -183.903 -492.791 -604.351 -492.791 -261.539 138.903 -604.351 138.903 339.861 GPRESSURE: 47397500 -130.636 -541.707 -504.709 -418.256 -172.254 86.1842 -318.122 -31.556 225.018 PRESSAVG: 47397500 -37.4365 -19.9106 -17.6713 -19.9106 -21.6442 7.81358 -17.6713 7.81358 5.21749 GPRESSAVG: 47397500 -35.1755 -21.6283 -17.179 -20.2116 -20.9376 7.91799 -17.4526 5.50238 4.80778 TIMING: 47397500 CPU: 55820.2, 0.00891395/step Wall: 55820.2, 0.00891395/step, 6.44404 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47397500 1846.5770 10414.6982 6842.5778 80.4916 -67503.7841 -686.6107 0.0000 0.0000 21841.7087 -27164.3415 308.6562 -49006.0502 -26989.6733 310.3430 -35.1937 -25.9572 311799.0777 -17.9544 -17.1018 PRESSURE: 47398000 554.804 -92.7951 158.251 -92.7951 -101.335 140.771 158.251 140.771 -489.273 GPRESSURE: 47398000 361.441 -147.421 -19.9657 -49.3042 54.9253 57.6834 169.382 115.738 -393.325 PRESSAVG: 47398000 6.7855 23.5986 -27.001 23.5986 55.6769 12.5327 -27.001 12.5327 -20.0541 GPRESSAVG: 47398000 6.40925 25.4744 -28.0367 25.9626 55.3162 13.9329 -26.8273 11.4383 -19.4698 TIMING: 47398000 CPU: 55824.6, 0.00891759/step Wall: 55824.6, 0.00891759/step, 6.44544 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47398000 1902.6388 10200.0834 6837.3800 69.3872 -67771.1550 -494.1904 0.0000 0.0000 22027.8560 -27227.9999 311.2868 -49255.8560 -27058.7364 310.3613 -11.9348 7.6803 312301.1793 14.1361 14.0852 PRESSURE: 47398500 449.922 222.438 56.1833 222.438 32.3602 -60.8593 56.1833 -60.8593 173.901 GPRESSURE: 47398500 272.769 302.966 -31.7319 169.411 276.488 -45.2155 -27.3409 -129.376 132.334 PRESSAVG: 47398500 -5.78831 21.3545 -1.66717 21.3545 47.0037 -39.6154 -1.66717 -39.6154 15.9757 GPRESSAVG: 47398500 -4.89822 18.5749 -1.87368 21.3126 47.0729 -38.8044 -1.11595 -41.9118 16.4098 TIMING: 47398500 CPU: 55829.1, 0.00886379/step Wall: 55829.1, 0.00886378/step, 6.40531 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47398500 1916.9263 10430.0796 6909.9993 76.7421 -67956.8537 -500.2724 0.0000 0.0000 21856.2056 -27267.1732 308.8611 -49123.3788 -27091.5476 309.4148 218.7278 227.1967 311760.8469 19.0637 19.5281 LDB: ============= START OF LOAD BALANCING ============== 55834.6 LDB: ============== END OF LOAD BALANCING =============== 55834.6 LDB: =============== DONE WITH MIGRATION ================ 55834.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55834.9 LDB: Largest compute 280 load 0.043039 is 14.3% of average load 0.300520 LDB: Average compute 0.011352 is 3.8% of average load 0.300520 LDB: TIME 55834.9 LOAD: AVG 0.30052 MAX 0.32812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55834.9 LOAD: AVG 0.30052 MAX 0.32812 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55834.9 LOAD: AVG 0.30052 MAX 0.318254 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55834.9 LDB: =============== DONE WITH MIGRATION ================ 55834.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47399000 422.922 414.711 94.3729 414.711 537.544 -19.6179 94.3729 -19.6179 331.085 GPRESSURE: 47399000 433.204 242.934 295.142 244.992 633.765 -17.6738 152.701 -171.243 308.817 PRESSAVG: 47399000 6.66797 40.6758 18.8412 40.6758 37.5796 27.1224 18.8412 27.1224 -7.65724 GPRESSAVG: 47399000 7.12884 37.9265 18.4145 41.4509 37.2616 28.4779 19.0248 29.4727 -7.71825 TIMING: 47399000 CPU: 55833.5, 0.00891414/step Wall: 55833.5, 0.00891415/step, 6.44047 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47399000 1869.0294 10250.3416 6912.8136 90.4289 -68083.2226 -395.9924 0.0000 0.0000 22070.8418 -27285.7598 311.8942 -49356.6016 -27120.3739 309.5823 430.5171 458.5954 310012.8495 12.1968 12.2240 PRESSURE: 47399500 28.3112 207.864 -177.043 207.864 376.669 -43.2187 -177.043 -43.2187 110.506 GPRESSURE: 47399500 40.243 71.2402 -280.994 279.721 284.78 -34.7458 -183.067 57.982 267.147 PRESSAVG: 47399500 -0.278795 49.0383 -18.6813 49.0383 0.481671 12.1005 -18.6813 12.1005 14.165 GPRESSAVG: 47399500 -1.18052 48.5385 -16.4391 49.9564 -0.0794626 12.2631 -20.0038 8.42441 14.3459 TIMING: 47399500 CPU: 55838, 0.00889578/step Wall: 55838, 0.00889578/step, 6.42597 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47399500 1863.6129 10551.1951 6849.9466 93.5020 -68020.7214 -596.6505 0.0000 0.0000 21955.1442 -27303.9710 310.2592 -49259.1153 -27137.3361 309.0139 171.8289 197.3899 309747.1114 4.7893 4.3620 WRITING COORDINATES TO DCD FILE AT STEP 47400000 WRITING COORDINATES TO RESTART FILE AT STEP 47400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47400000 408.98 -129.286 18.278 -129.286 -195.026 -63.7746 18.278 -63.7746 -147.923 GPRESSURE: 47400000 460.346 69.583 -125.677 -177.539 -56.2009 17.6244 58.1114 112.198 -224.5 PRESSAVG: 47400000 -70.8516 82.203 51.3411 82.203 12.2296 10.9652 51.3411 10.9652 -4.32549 GPRESSAVG: 47400000 -69.7298 81.8455 52.5595 83.5887 11.8213 10.0819 50.9603 9.8219 -3.7065 TIMING: 47400000 CPU: 55842.4, 0.00888085/step Wall: 55842.4, 0.00888085/step, 6.41395 hours remaining, 3762.992188 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: 47400000 1897.7234 10516.9009 6877.9362 92.6198 -68009.5644 -556.4841 0.0000 0.0000 21963.6185 -27217.2498 310.3790 -49180.8682 -27054.4708 309.9177 22.0104 59.8817 310648.1942 -20.9825 -20.5383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47400000 PRESSURE: 47400500 668.589 316.884 -199.81 316.884 511.537 -376.067 -199.81 -376.067 909.534 GPRESSURE: 47400500 712.473 254.665 -228.429 461.967 522.914 -314.004 -55.4289 -289.275 929.189 PRESSAVG: 47400500 -13.7051 30.5231 38.0161 30.5231 33.9796 -14.3975 38.0161 -14.3975 -11.405 GPRESSAVG: 47400500 -14.494 28.9505 35.8741 32.7038 35.7674 -14.3325 41.9766 -15.3027 -11.0532 TIMING: 47400500 CPU: 55846.8, 0.00885117/step Wall: 55846.8, 0.00885117/step, 6.39128 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47400500 1829.1963 10411.1983 6842.8351 88.2019 -68143.8257 -357.6922 0.0000 0.0000 21976.0323 -27354.0541 310.5544 -49330.0864 -27168.8794 310.5148 696.5534 721.5252 310435.4895 2.9565 3.4067 LDB: ============= START OF LOAD BALANCING ============== 55848.8 LDB: ============== END OF LOAD BALANCING =============== 55848.8 LDB: =============== DONE WITH MIGRATION ================ 55848.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55849.1 LDB: Largest compute 280 load 0.043268 is 14.4% of average load 0.299852 LDB: Average compute 0.011358 is 3.8% of average load 0.299852 LDB: TIME 55849.1 LOAD: AVG 0.299852 MAX 0.329215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55849.1 LOAD: AVG 0.299852 MAX 0.329215 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55849.2 LOAD: AVG 0.299852 MAX 0.316396 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55849.2 LDB: =============== DONE WITH MIGRATION ================ 55849.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47401000 30.7456 265.954 -167.632 265.954 158.815 -8.27617 -167.632 -8.27617 169.053 GPRESSURE: 47401000 26.7003 93.8623 -241.2 212.354 347.353 19.8697 -230.424 -82.9759 37.3991 PRESSAVG: 47401000 7.31357 70.0043 17.872 70.0043 -8.03835 -5.33296 17.872 -5.33296 6.23025 GPRESSAVG: 47401000 5.3636 71.6848 17.5924 67.775 -8.7905 -7.32384 16.0083 -4.08051 6.57074 TIMING: 47401000 CPU: 55851.3, 0.00895365/step Wall: 55851.3, 0.00895364/step, 6.46403 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47401000 1893.3781 10449.4374 6858.3745 89.1223 -68139.7254 -240.5342 0.0000 0.0000 21900.4941 -27189.4531 309.4869 -49089.9472 -27019.8509 310.1145 119.5380 137.1509 311039.9472 1.8352 1.0479 PRESSURE: 47401500 394.317 -92.9529 215.324 -92.9529 320.799 -336.731 215.324 -336.731 -68.7173 GPRESSURE: 47401500 275.859 -147.308 165.671 101.458 434.798 -235.664 298.847 -218.325 -68.7735 PRESSAVG: 47401500 -73.0327 11.7485 34.3535 11.7485 38.024 6.89596 34.3535 6.89596 -37.008 GPRESSAVG: 47401500 -71.1712 10.4747 34.4364 10.8706 37.1117 6.10043 34.81 6.81238 -37.9068 TIMING: 47401500 CPU: 55855.8, 0.0090051/step Wall: 55855.8, 0.0090051/step, 6.49993 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47401500 1834.9034 10437.5606 6846.8316 81.4248 -67915.5105 -495.1631 0.0000 0.0000 21837.1719 -27372.7814 308.5921 -49209.9533 -27196.1250 309.4220 215.4660 213.9612 310332.8719 -24.0056 -23.9888 PRESSURE: 47402000 548.929 189.518 -124.747 189.518 -34.5762 -84.2127 -124.747 -84.2127 556.437 GPRESSURE: 47402000 681.69 197.696 -230.194 172.53 -11.6657 -121.888 -13.9043 142.624 481.319 PRESSAVG: 47402000 8.47047 67.1354 -9.941 67.1354 -16.5571 -9.73805 -9.941 -9.73805 -10.4145 GPRESSAVG: 47402000 8.15297 67.0771 -7.72851 67.4873 -19.4898 -11.5773 -10.0054 -12.4637 -8.28573 TIMING: 47402000 CPU: 55860.3, 0.00893441/step Wall: 55860.3, 0.00893441/step, 6.44767 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47402000 1842.6834 10216.7016 6826.6690 88.4547 -68075.0475 -543.0796 0.0000 0.0000 21998.3280 -27645.2904 310.8695 -49643.6184 -27476.6238 308.3919 356.9297 383.7810 310078.0422 -6.1671 -6.5409 LDB: ============= START OF LOAD BALANCING ============== 55863.1 LDB: ============== END OF LOAD BALANCING =============== 55863.1 LDB: =============== DONE WITH MIGRATION ================ 55863.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55863.5 LDB: Largest compute 280 load 0.038144 is 12.7% of average load 0.301030 LDB: Average compute 0.011385 is 3.8% of average load 0.301030 LDB: TIME 55863.5 LOAD: AVG 0.30103 MAX 0.324906 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55863.5 LOAD: AVG 0.30103 MAX 0.324906 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55863.5 LOAD: AVG 0.30103 MAX 0.318901 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55863.5 LDB: =============== DONE WITH MIGRATION ================ 55863.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47402500 -170.304 140.154 -281.771 140.154 93.2691 44.2402 -281.771 44.2402 -182.803 GPRESSURE: 47402500 -114.844 2.68836 -270.106 113.863 211.161 48.9254 -307.326 208.119 -298.294 PRESSAVG: 47402500 2.21584 7.34983 -72.0804 7.34983 49.5949 -0.693643 -72.0804 -0.693643 0.163892 GPRESSAVG: 47402500 3.13193 9.01075 -73.5766 7.37979 49.3173 0.15035 -70.567 -0.232103 -1.26922 TIMING: 47402500 CPU: 55864.8, 0.00898248/step Wall: 55864.8, 0.00898248/step, 6.48111 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47402500 1838.0439 10354.6191 6841.1448 76.5441 -67644.1233 -663.7227 0.0000 0.0000 21785.3472 -27412.1470 307.8597 -49197.4942 -27245.4613 308.3422 -86.6126 -67.3256 312013.6520 17.3249 17.0600 PRESSURE: 47403000 -440.712 -217.022 259.032 -217.022 -171.707 411.118 259.032 411.118 299.141 GPRESSURE: 47403000 -427.365 -319.87 98.3988 -278.035 6.63195 374.146 188.251 219.782 173.225 PRESSAVG: 47403000 -64.1426 30.4097 -43.6293 30.4097 20.5917 20.8337 -43.6293 20.8337 -3.76245 GPRESSAVG: 47403000 -65.1557 29.6834 -42.9751 30.3215 21.083 20.3802 -43.1664 19.9422 -4.22449 TIMING: 47403000 CPU: 55869.3, 0.009003/step Wall: 55869.3, 0.009003/step, 6.49467 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47403000 1902.1295 10294.9798 6912.6593 98.2695 -67730.3627 -575.7499 0.0000 0.0000 21947.0951 -27150.9794 310.1455 -49098.0744 -26984.4690 310.5521 -104.4258 -82.5027 311107.4705 -15.7711 -16.0991 PRESSURE: 47403500 386.589 -193.859 97.9309 -193.859 21.8026 403.533 97.9309 403.533 -23.5192 GPRESSURE: 47403500 249.654 -268.519 -8.52137 -306.362 199.796 332.528 -9.47151 265.751 4.56208 PRESSAVG: 47403500 -3.22059 29.3188 -100.062 29.3188 -11.2454 22.2381 -100.062 22.2381 -6.64903 GPRESSAVG: 47403500 -2.28558 29.2353 -99.5817 30.0192 -12.0332 20.5225 -99.6283 22.0877 -4.87215 TIMING: 47403500 CPU: 55873.8, 0.00898849/step Wall: 55873.8, 0.00898849/step, 6.48295 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47403500 1826.6111 10408.3820 6866.2846 84.2135 -67356.9029 -818.0796 0.0000 0.0000 21890.4499 -27099.0414 309.3450 -48989.4913 -26932.9562 310.1563 128.2908 151.3373 311087.2471 -7.0384 -6.3970 LDB: ============= START OF LOAD BALANCING ============== 55877.5 LDB: ============== END OF LOAD BALANCING =============== 55877.5 LDB: =============== DONE WITH MIGRATION ================ 55877.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55877.9 LDB: Largest compute 280 load 0.045115 is 15.1% of average load 0.299402 LDB: Average compute 0.011296 is 3.8% of average load 0.299402 LDB: TIME 55877.9 LOAD: AVG 0.299402 MAX 0.332331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55877.9 LOAD: AVG 0.299402 MAX 0.332331 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55877.9 LOAD: AVG 0.299402 MAX 0.317257 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55877.9 LDB: =============== DONE WITH MIGRATION ================ 55877.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47404000 -64.3791 256.72 -91.7753 256.72 238.187 111.58 -91.7753 111.58 -502.857 GPRESSURE: 47404000 -55.4399 33.2715 -180.527 334.749 103.067 -12.1802 152.294 16.6137 -315.242 PRESSAVG: 47404000 -66.8034 27.9918 -27.9307 27.9918 11.2639 69.4222 -27.9307 69.4222 7.01281 GPRESSAVG: 47404000 -66.3519 29.2037 -27.4053 28.833 9.54815 69.0333 -25.9724 67.3634 7.92722 TIMING: 47404000 CPU: 55878.3, 0.00908334/step Wall: 55878.3, 0.00908334/step, 6.5501 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47404000 1874.0212 10364.8057 6849.9179 88.9934 -67815.2940 -506.2296 0.0000 0.0000 21840.6820 -27303.1033 308.6417 -49143.7853 -27136.5613 310.1661 -109.6831 -89.2050 311230.6045 -16.1756 -16.2922 PRESSURE: 47404500 373.488 319.615 363.2 319.615 391.007 -42.4742 363.2 -42.4742 512.435 GPRESSURE: 47404500 357.659 119.184 495.283 281.941 413.318 -152.755 332.597 12.9735 577.206 PRESSAVG: 47404500 1.92579 75.6325 5.79917 75.6325 -9.6236 31.3492 5.79917 31.3492 19.2234 GPRESSAVG: 47404500 3.12146 77.2243 6.45816 72.8218 -7.88471 34.1151 5.75451 35.5686 18.7022 TIMING: 47404500 CPU: 55882.8, 0.00904641/step Wall: 55882.8, 0.00904641/step, 6.52221 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47404500 1847.5241 10395.4867 6874.6416 85.3071 -67642.7704 -685.9544 0.0000 0.0000 21687.0343 -27438.7309 306.4704 -49125.7653 -27273.8503 309.0295 425.6431 449.3942 311376.2362 3.8419 4.6463 WRITING COORDINATES TO DCD FILE AT STEP 47405000 WRITING COORDINATES TO RESTART FILE AT STEP 47405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47405000 641.908 -231.488 63.4133 -231.488 -0.691532 369.216 63.4133 369.216 1153.3 GPRESSURE: 47405000 661.36 -257.779 12.2413 -82.7596 37.5845 389.294 36.467 143.744 1130.42 PRESSAVG: 47405000 -2.29473 33.8813 -64.2635 33.8813 5.91031 24.153 -64.2635 24.153 24.4943 GPRESSAVG: 47405000 -1.33096 34.6448 -62.9123 35.0433 6.66722 25.1937 -65.7019 22.1695 24.1738 TIMING: 47405000 CPU: 55887.4, 0.00903117/step Wall: 55887.4, 0.00903117/step, 6.50997 hours remaining, 3762.992188 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: 47405000 1944.3202 10374.3647 6885.6100 78.4184 -68090.7713 -407.7012 0.0000 0.0000 22038.0328 -27177.7264 311.4306 -49215.7591 -27006.9927 309.8607 598.1712 609.7880 310221.8957 9.3699 9.8367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47405000 LDB: ============= START OF LOAD BALANCING ============== 55892 LDB: ============== END OF LOAD BALANCING =============== 55892 LDB: =============== DONE WITH MIGRATION ================ 55892 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55892.4 LDB: Largest compute 280 load 0.042989 is 14.4% of average load 0.299432 LDB: Average compute 0.011316 is 3.8% of average load 0.299432 LDB: TIME 55892.4 LOAD: AVG 0.299432 MAX 0.326484 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55892.4 LOAD: AVG 0.299432 MAX 0.326484 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55892.4 LOAD: AVG 0.299432 MAX 0.317245 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55892.4 LDB: =============== DONE WITH MIGRATION ================ 55892.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47405500 495.567 59.2957 107.788 59.2957 85.2458 99.0942 107.788 99.0942 -44.984 GPRESSURE: 47405500 380.914 -22.2912 20.806 -48.0001 84.2798 63.642 2.80317 152.08 52.11 PRESSAVG: 47405500 27.1934 -39.1746 -23.6016 -39.1746 -57.4122 37.8245 -23.6016 37.8245 3.20412 GPRESSAVG: 47405500 25.6623 -38.5613 -24.3738 -40.5878 -58.3187 37.0613 -22.1468 39.4156 2.61446 TIMING: 47405500 CPU: 55891.9, 0.00906926/step Wall: 55891.9, 0.00906926/step, 6.53616 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47405500 1875.0920 10334.6919 6847.9872 85.1646 -68140.2661 -343.2973 0.0000 0.0000 22141.9429 -27198.6849 312.8990 -49340.6277 -27020.6700 310.9260 178.6095 172.4346 310783.2238 -9.0049 -10.0140 PRESSURE: 47406000 -429.704 5.67242 40.1986 5.67242 -441.419 163.577 40.1986 163.577 -328.329 GPRESSURE: 47406000 -235.214 -147.996 261.048 84.7771 -493.113 183.553 -40.1147 237.778 -425.399 PRESSAVG: 47406000 26.893 -38.2302 -51.0266 -38.2302 -52.162 21.8809 -51.0266 21.8809 -7.32624 GPRESSAVG: 47406000 27.7093 -38.1612 -49.6329 -38.8332 -51.5262 21.6002 -52.0949 21.8709 -7.97399 TIMING: 47406000 CPU: 55896.4, 0.00904238/step Wall: 55896.4, 0.00904238/step, 6.51554 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47406000 1914.8566 10354.2897 6885.8432 81.5016 -67706.7342 -680.0557 0.0000 0.0000 21741.9053 -27408.3936 307.2458 -49150.2988 -27237.6910 310.2569 -399.8174 -384.5752 312897.7560 -10.8651 -10.5970 PRESSURE: 47406500 97.2206 178.746 -186.927 178.746 81.9931 -166.77 -186.927 -166.77 -90.0586 GPRESSURE: 47406500 18.822 -21.8141 -132.389 -0.905162 204.705 -136.875 -179.4 -122.108 -186.69 PRESSAVG: 47406500 40.2955 6.73148 -31.4672 6.73148 -37.8708 63.3399 -31.4672 63.3399 17.0534 GPRESSAVG: 47406500 41.3117 4.46038 -32.9234 6.58045 -38.6306 62.9049 -34.2847 63.4809 17.0806 TIMING: 47406500 CPU: 55900.9, 0.00902862/step Wall: 55900.9, 0.00902862/step, 6.50437 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47406500 1882.8253 10380.2007 6898.0774 81.6184 -67698.7022 -666.0080 0.0000 0.0000 22007.8454 -27114.1430 311.0040 -49121.9884 -26939.0325 309.9367 29.7184 12.2790 310573.2013 6.4927 6.5872 LDB: ============= START OF LOAD BALANCING ============== 55906.5 LDB: ============== END OF LOAD BALANCING =============== 55906.5 LDB: =============== DONE WITH MIGRATION ================ 55906.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55906.8 LDB: Largest compute 280 load 0.042621 is 14.2% of average load 0.300955 LDB: Average compute 0.011377 is 3.8% of average load 0.300955 LDB: TIME 55906.8 LOAD: AVG 0.300955 MAX 0.327794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55906.9 LOAD: AVG 0.300955 MAX 0.327794 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55906.9 LOAD: AVG 0.300955 MAX 0.318984 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55906.9 LDB: =============== DONE WITH MIGRATION ================ 55906.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47407000 -357.178 -65.3715 -176.859 -65.3715 273.859 -260.111 -176.859 -260.111 -252.753 GPRESSURE: 47407000 -299.669 89.5757 -103.125 -222.79 145.788 -127.157 -30.5244 -300.162 -109.067 PRESSAVG: 47407000 -24.7594 0.628224 -28.5916 0.628224 9.73776 -17.4821 -28.5916 -17.4821 15.0207 GPRESSAVG: 47407000 -24.1585 1.18804 -27.3605 0.751746 11.009 -16.9995 -27.625 -18.6773 16.0441 TIMING: 47407000 CPU: 55905.4, 0.00904614/step Wall: 55905.4, 0.00904614/step, 6.51573 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47407000 1887.7664 10426.0332 6952.7332 92.5216 -67604.2685 -759.5342 0.0000 0.0000 21834.0581 -27170.6902 308.5481 -49004.7484 -27000.3818 310.8118 -112.0241 -87.6496 310821.2698 -0.0003 0.9649 PRESSURE: 47407500 -158.636 -235.921 -344.696 -235.921 82.6929 341.19 -344.696 341.19 17.3762 GPRESSURE: 47407500 -372.699 -194.105 -401.035 -183.3 227.384 281.895 -183.208 473.094 152.973 PRESSAVG: 47407500 -82.3044 -11.2031 -34.1863 -11.2031 46.1648 78.4432 -34.1863 78.4432 27.3177 GPRESSAVG: 47407500 -83.4948 -13.2734 -35.5689 -8.85006 45.5043 76.8275 -33.0416 77.1718 26.9201 TIMING: 47407500 CPU: 55909.9, 0.00893674/step Wall: 55909.9, 0.00893674/step, 6.43569 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47407500 1836.4420 10400.1993 6892.3590 88.7558 -67813.1273 -521.6694 0.0000 0.0000 21804.7299 -27312.3107 308.1336 -49117.0406 -27151.8318 309.2494 -19.5223 2.5525 311769.6153 -2.9406 -3.6901 PRESSURE: 47408000 -242.739 -258.195 38.1747 -258.195 -697.738 157.051 38.1747 157.051 -244.559 GPRESSURE: 47408000 -199.939 -302.432 -24.3228 -278.765 -705.766 253.06 2.48928 -15.7157 -165.217 PRESSAVG: 47408000 41.7186 16.1408 -40.9969 16.1408 -18.7061 100.523 -40.9969 100.523 9.58102 GPRESSAVG: 47408000 42.4675 14.0473 -39.4147 17.3672 -18.9986 100.454 -42.4412 100.892 9.31485 TIMING: 47408000 CPU: 55914.4, 0.00899499/step Wall: 55914.4, 0.00899498/step, 6.47639 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47408000 1863.0396 10297.0716 6902.8608 77.4953 -67634.1630 -712.8216 0.0000 0.0000 21948.1376 -27258.3796 310.1602 -49206.5173 -27084.7225 309.4357 -395.0123 -356.9740 311863.6003 10.8645 10.9279 PRESSURE: 47408500 406.698 -51.6595 384.641 -51.6595 35.4729 -220.201 384.641 -220.201 -222.019 GPRESSURE: 47408500 396.756 88.5047 170.326 -188.907 15.5059 -311.853 386.143 -96.3479 -136.602 PRESSAVG: 47408500 1.811 -21.65 -17.8124 -21.65 24.3415 1.37563 -17.8124 1.37563 -27.5783 GPRESSAVG: 47408500 0.277332 -22.4393 -19.2518 -20.0395 25.1534 0.819301 -16.8521 1.02474 -26.3843 TIMING: 47408500 CPU: 55918.9, 0.00898222/step Wall: 55918.9, 0.00898222/step, 6.46595 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47408500 1862.6169 10507.0619 6883.9344 80.1884 -67683.1710 -557.8154 0.0000 0.0000 21902.6020 -27004.5828 309.5167 -48907.1848 -26844.0880 309.5909 73.3838 91.8868 312165.8292 -0.4753 -0.3178 LDB: ============= START OF LOAD BALANCING ============== 55920.9 LDB: ============== END OF LOAD BALANCING =============== 55920.9 LDB: =============== DONE WITH MIGRATION ================ 55920.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55921.2 LDB: Largest compute 280 load 0.042595 is 14.2% of average load 0.299477 LDB: Average compute 0.011309 is 3.8% of average load 0.299477 LDB: TIME 55921.2 LOAD: AVG 0.299477 MAX 0.324468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55921.2 LOAD: AVG 0.299477 MAX 0.324468 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55921.2 LOAD: AVG 0.299477 MAX 0.317356 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55921.2 LDB: =============== DONE WITH MIGRATION ================ 55921.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47409000 -168.033 -313.732 192.12 -313.732 103.71 -188.765 192.12 -188.765 -373.919 GPRESSURE: 47409000 -118.39 -294.681 119.301 -276.899 23.8732 -52.1319 139.679 -52.8328 -317.624 PRESSAVG: 47409000 -75.0354 20.6408 -85.0769 20.6408 51.1829 6.77986 -85.0769 6.77986 25.3476 GPRESSAVG: 47409000 -76.3266 22.3326 -83.8466 21.5156 50.68 5.83525 -85.399 6.58053 23.8678 TIMING: 47409000 CPU: 55923.4, 0.00895383/step Wall: 55923.4, 0.00895383/step, 6.44427 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47409000 1837.1588 10379.6597 6892.8984 86.5311 -67854.6379 -565.2351 0.0000 0.0000 22150.4774 -27073.1475 313.0196 -49223.6249 -26900.8621 310.1259 -146.0806 -137.3804 310532.9110 0.4984 -0.5930 PRESSURE: 47409500 -40.778 -126.844 -151.529 -126.844 -22.6969 307.295 -151.529 307.295 -64.962 GPRESSURE: 47409500 -96.1051 -224.297 -201.108 -65.757 -2.42313 369.865 -65.7063 279.748 1.05389 PRESSAVG: 47409500 71.5873 -1.77498 9.39583 -1.77498 -74.1688 47.5323 9.39583 47.5323 -17.7586 GPRESSAVG: 47409500 69.3906 -2.89447 9.35445 0.801591 -72.9533 47.883 10.2088 46.1391 -16.8744 TIMING: 47409500 CPU: 55927.8, 0.00892595/step Wall: 55927.8, 0.00892595/step, 6.42296 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47409500 1885.1210 10338.8605 6893.2303 83.4066 -67566.5677 -783.0318 0.0000 0.0000 21939.1697 -27209.8115 310.0335 -49148.9812 -27036.4392 310.3429 -42.8123 -32.4914 311023.4003 -6.7801 -6.8124 WRITING COORDINATES TO DCD FILE AT STEP 47410000 WRITING COORDINATES TO RESTART FILE AT STEP 47410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47410000 285.406 394.421 429.648 394.421 -115.8 16.1536 429.648 16.1536 -526.874 GPRESSURE: 47410000 377.73 222.624 601.913 329.35 -152.768 -47.042 230.87 -7.7795 -547.84 PRESSAVG: 47410000 73.635 30.7039 25.558 30.7039 -33.2021 10.7467 25.558 10.7467 -20.8071 GPRESSAVG: 47410000 75.3549 28.4536 25.4051 29.1962 -33.0892 10.4666 25.9809 11.2439 -22.7357 TIMING: 47410000 CPU: 55932.4, 0.00901516/step Wall: 55932.4, 0.00901516/step, 6.48591 hours remaining, 3762.992188 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: 47410000 1837.2146 10349.7636 6818.4115 83.3203 -67840.4000 -561.8313 0.0000 0.0000 21928.3313 -27385.1900 309.8803 -49313.5213 -27223.9430 309.3636 -119.0894 -107.6261 311350.1851 6.5419 6.5100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47410000 LDB: ============= START OF LOAD BALANCING ============== 55935.2 LDB: ============== END OF LOAD BALANCING =============== 55935.2 LDB: =============== DONE WITH MIGRATION ================ 55935.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55935.6 LDB: Largest compute 280 load 0.039143 is 13.0% of average load 0.300754 LDB: Average compute 0.011373 is 3.8% of average load 0.300754 LDB: TIME 55935.6 LOAD: AVG 0.300754 MAX 0.335738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55935.6 LOAD: AVG 0.300754 MAX 0.335738 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55935.6 LOAD: AVG 0.300754 MAX 0.318683 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55935.6 LDB: =============== DONE WITH MIGRATION ================ 55935.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47410500 347.755 4.25849 321.027 4.25849 410.05 -3.53824 321.027 -3.53824 285.752 GPRESSURE: 47410500 322.129 -116.53 354.591 30.4077 383.36 244.113 418.534 -33.8964 330.304 PRESSAVG: 47410500 63.3035 49.8332 38.2402 49.8332 -41.4986 4.41794 38.2402 4.41794 5.54662 GPRESSAVG: 47410500 64.0367 50.2046 36.8455 49.9716 -42.0517 6.21717 38.8976 3.52964 6.09911 TIMING: 47410500 CPU: 55936.8, 0.0089636/step Wall: 55936.8, 0.0089636/step, 6.44757 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47410500 1841.7203 10351.7192 6899.5792 86.3411 -67744.8319 -504.9482 0.0000 0.0000 21748.4697 -27321.9506 307.3386 -49070.4203 -27153.7064 309.6238 347.8523 345.2642 310753.9582 9.1172 9.3614 PRESSURE: 47411000 -313.267 99.092 -199.989 99.092 -407.861 -368.103 -199.989 -368.103 -717.586 GPRESSURE: 47411000 -331.082 134.206 -315.488 -163.02 -368.814 -457.571 -177.749 -296.062 -706.169 PRESSAVG: 47411000 36.2341 -23.1697 -3.6465 -23.1697 -32.308 45.899 -3.6465 45.899 22.9327 GPRESSAVG: 47411000 34.7139 -23.5776 -3.83726 -25.892 -32.7455 45.6453 -3.76695 43.9103 22.5504 TIMING: 47411000 CPU: 55941.3, 0.0088834/step Wall: 55941.3, 0.0088834/step, 6.38865 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47411000 1883.8145 10330.6753 6885.6172 89.3827 -67894.0853 -455.0866 0.0000 0.0000 21855.2142 -27304.4681 308.8471 -49159.6823 -27137.5450 310.0360 -479.5712 -468.6882 310984.6683 8.9529 8.1730 PRESSURE: 47411500 378.26 -186.666 -102.183 -186.666 357.73 40.3459 -102.183 40.3459 -464.68 GPRESSURE: 47411500 319.744 -210.698 -121.328 -181.265 518.48 112.08 71.1314 65.326 -535.721 PRESSAVG: 47411500 -15.7499 19.9182 1.56434 19.9182 -2.82094 -2.25095 1.56434 -2.25095 -21.7315 GPRESSAVG: 47411500 -17.7682 20.7114 2.62108 20.5072 -3.08635 -0.520189 0.631926 -4.10609 -22.1361 TIMING: 47411500 CPU: 55945.7, 0.00892005/step Wall: 55945.7, 0.00892004/step, 6.41376 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47411500 1889.2146 10253.4429 6897.0361 84.8458 -68113.4349 -575.1424 0.0000 0.0000 21929.4972 -27634.5408 309.8968 -49564.0379 -27462.0849 309.6738 90.4370 100.8342 310671.3166 -13.4341 -14.3302 LDB: ============= START OF LOAD BALANCING ============== 55949.5 LDB: ============== END OF LOAD BALANCING =============== 55949.5 LDB: =============== DONE WITH MIGRATION ================ 55949.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55949.8 LDB: Largest compute 280 load 0.040737 is 13.5% of average load 0.301655 LDB: Average compute 0.011389 is 3.8% of average load 0.301655 LDB: TIME 55949.8 LOAD: AVG 0.301655 MAX 0.325994 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55949.8 LOAD: AVG 0.301655 MAX 0.325994 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55949.8 LOAD: AVG 0.301655 MAX 0.31954 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55949.8 LDB: =============== DONE WITH MIGRATION ================ 55949.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47412000 -381.318 289.697 -232.39 289.697 -42.4712 -34.3436 -232.39 -34.3436 287.279 GPRESSURE: 47412000 -215.61 304.447 -45.7956 205.77 -2.8228 82.6009 -65.7375 67.4471 128.614 PRESSAVG: 47412000 -82.9473 23.5199 -92.1174 23.5199 59.0673 7.54748 -92.1174 7.54748 19.0802 GPRESSAVG: 47412000 -82.7632 24.3772 -90.3021 22.6173 59.3964 5.32274 -90.0242 6.63891 19.1911 TIMING: 47412000 CPU: 55950.2, 0.00899494/step Wall: 55950.2, 0.00899494/step, 6.46636 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47412000 1841.1188 10372.4497 6886.6080 89.1404 -68114.8464 -486.3874 0.0000 0.0000 21850.1563 -27561.7605 308.7756 -49411.9168 -27390.6115 308.2503 -45.5033 -29.9397 310362.4060 -1.5999 -1.3919 PRESSURE: 47412500 -141.418 -158.593 49.9937 -158.593 -5.07411 -96.3454 49.9937 -96.3454 -76.5397 GPRESSURE: 47412500 -71.1487 -212.598 10.6071 -18.3757 -0.604847 -58.6105 151.273 -76.5857 -108.214 PRESSAVG: 47412500 2.30811 10.803 46.8718 10.803 11.5782 -27.7133 46.8718 -27.7133 -13.4714 GPRESSAVG: 47412500 3.37061 7.81744 46.7462 12.603 14.1877 -25.1235 46.8504 -28.1972 -14.6404 TIMING: 47412500 CPU: 55954.7, 0.00898837/step Wall: 55954.7, 0.00898837/step, 6.46039 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47412500 1898.9480 10318.9053 6802.0292 90.1671 -67963.3474 -546.2946 0.0000 0.0000 22023.3828 -27376.2095 311.2235 -49399.5923 -27203.0532 308.6503 -74.3438 -59.9891 310401.1476 0.1383 0.9726 PRESSURE: 47413000 -86.7845 267.437 -271.834 267.437 222.233 -55.7579 -271.834 -55.7579 680.306 GPRESSURE: 47413000 63.0429 453.962 -188.983 205.246 306.947 65.554 -368.457 -6.83037 422.269 PRESSAVG: 47413000 -17.7622 1.01786 -10.6412 1.01786 69.5563 -35.3294 -10.6412 -35.3294 7.9064 GPRESSAVG: 47413000 -18.7225 0.658425 -9.73911 -1.8751 67.7854 -33.7748 -10.6685 -34.6344 9.84798 TIMING: 47413000 CPU: 55959.2, 0.00895262/step Wall: 55959.2, 0.00895262/step, 6.43345 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47413000 1823.5678 10447.3673 6867.3474 85.8861 -67811.8565 -476.7172 0.0000 0.0000 21837.8546 -27226.5504 308.6018 -49064.4051 -27054.7253 309.4950 271.9182 264.0860 310849.2224 19.9002 19.6369 LDB: ============= START OF LOAD BALANCING ============== 55963.8 LDB: ============== END OF LOAD BALANCING =============== 55963.8 LDB: =============== DONE WITH MIGRATION ================ 55963.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55964.2 LDB: Largest compute 280 load 0.042341 is 14.1% of average load 0.301354 LDB: Average compute 0.011396 is 3.8% of average load 0.301354 LDB: TIME 55964.2 LOAD: AVG 0.301354 MAX 0.330952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55964.2 LOAD: AVG 0.301354 MAX 0.330952 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55964.2 LOAD: AVG 0.301354 MAX 0.318968 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55964.2 LDB: =============== DONE WITH MIGRATION ================ 55964.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47413500 97.7326 -270.838 36.9256 -270.838 -99.7946 -393.921 36.9256 -393.921 798.323 GPRESSURE: 47413500 281.423 -182.472 349.598 -108.871 -98.6763 -494.502 -61.0556 -213.07 595.382 PRESSAVG: 47413500 -20.7648 11.2243 0.467063 11.2243 23.271 -15.6353 0.467063 -15.6353 -6.78181 GPRESSAVG: 47413500 -21.7317 9.1327 0.494968 12.515 23.9171 -15.7231 1.01359 -17.3093 -5.53429 TIMING: 47413500 CPU: 55963.7, 0.00900404/step Wall: 55963.7, 0.00900404/step, 6.46915 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47413500 1834.8137 10421.4482 6880.7311 80.9468 -67687.1305 -585.8531 0.0000 0.0000 22017.1986 -27037.8452 311.1362 -49055.0438 -26872.3345 309.8765 265.4202 259.3761 309889.3432 -1.4252 -1.1163 PRESSURE: 47414000 -33.7702 51.5255 -34.1634 51.5255 606.114 -338.696 -34.1634 -338.696 691.024 GPRESSURE: 47414000 58.6225 20.7481 210.894 170.558 596.518 -159.102 103.5 -171.382 634.797 PRESSAVG: 47414000 0.689667 36.3994 3.43286 36.3994 -36.1967 -50.5859 3.43286 -50.5859 17.7796 GPRESSAVG: 47414000 3.4163 38.9811 2.64087 33.5913 -34.9769 -49.2513 2.16046 -46.4349 18.2203 TIMING: 47414000 CPU: 55968.2, 0.00897182/step Wall: 55968.2, 0.00897182/step, 6.44476 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47414000 1813.6376 10305.2019 6839.4551 89.1169 -67707.2031 -456.8043 0.0000 0.0000 22187.3953 -26929.2005 313.5413 -49116.5958 -26752.1722 311.1298 421.1226 429.9793 311458.4343 -5.9091 -4.4468 PRESSURE: 47414500 -760.237 97.0418 113.036 97.0418 -221.055 283.13 113.036 283.13 -254.311 GPRESSURE: 47414500 -715.707 130.837 -8.82507 88.3319 -199.306 262.921 141.743 301.341 -230.778 PRESSAVG: 47414500 70.0231 62.6445 -30.2693 62.6445 -62.6461 -33.6107 -30.2693 -33.6107 -27.6703 GPRESSAVG: 47414500 70.1686 63.803 -33.0583 60.8349 -63.7004 -33.9912 -26.5976 -35.375 -27.3297 TIMING: 47414500 CPU: 55972.7, 0.00894148/step Wall: 55972.7, 0.00894148/step, 6.42172 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47414500 1922.0100 10341.6839 6888.7982 88.2687 -67275.6993 -764.3258 0.0000 0.0000 22051.0729 -26748.1914 311.6148 -48799.2643 -26569.2259 312.0184 -411.8676 -381.9304 312940.8365 -6.7644 -6.9539 LDB: ============= START OF LOAD BALANCING ============== 55978.2 LDB: ============== END OF LOAD BALANCING =============== 55978.2 LDB: =============== DONE WITH MIGRATION ================ 55978.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55978.5 LDB: Largest compute 280 load 0.040399 is 13.4% of average load 0.300634 LDB: Average compute 0.011316 is 3.8% of average load 0.300634 LDB: TIME 55978.5 LOAD: AVG 0.300634 MAX 0.318552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55978.6 LOAD: AVG 0.300634 MAX 0.318552 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55978.6 LOAD: AVG 0.300634 MAX 0.318552 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55978.6 LDB: =============== DONE WITH MIGRATION ================ 55978.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47415000 344.728 -76.6074 194.485 -76.6074 104.105 -351.013 194.485 -351.013 -23.0462 GPRESSURE: 47415000 276.58 132.955 37.4772 -108.133 219.383 -407.362 256.773 -32.4818 -0.328551 PRESSAVG: 47415000 34.9196 113.191 -21.9234 113.191 -41.083 38.4797 -21.9234 38.4797 13.421 GPRESSAVG: 47415000 35.8805 113.264 -21.1121 112.009 -41.265 37.303 -22.5797 39.307 13.9257 TIMING: 47415000 CPU: 55977.2, 0.00898264/step Wall: 55977.2, 0.00898264/step, 6.45004 hours remaining, 3762.992188 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: 47415000 1915.0728 10428.9801 6851.4994 80.1586 -67886.5118 -584.9981 0.0000 0.0000 21985.9539 -27209.8449 310.6946 -49195.7989 -27036.3975 311.7495 141.9289 165.2114 311983.4139 2.4192 2.8471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47415000 WRITING COORDINATES TO DCD FILE AT STEP 47415000 WRITING COORDINATES TO RESTART FILE AT STEP 47415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47415500 -35.273 92.7104 -26.0817 92.7104 -576.849 -82.0511 -26.0817 -82.0511 -349.344 GPRESSURE: 47415500 105.007 86.3838 -188.727 87.2097 -615.162 -81.8988 51.4803 21.4198 -372.774 PRESSAVG: 47415500 11.9236 12.2789 22.6529 12.2789 4.1099 36.7399 22.6529 36.7399 -23.3841 GPRESSAVG: 47415500 11.9256 14.9135 19.7245 11.5865 4.91631 36.2671 22.4944 37.7286 -24.1643 TIMING: 47415500 CPU: 55981.6, 0.00897726/step Wall: 55981.6, 0.00897726/step, 6.44492 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47415500 1937.9167 10211.6500 6851.9690 93.9706 -67544.6184 -724.7580 0.0000 0.0000 21946.8479 -27227.0222 310.1420 -49173.8701 -27049.9890 309.2130 -320.4886 -294.3094 312382.4508 -2.4502 -2.4408 PRESSURE: 47416000 478.891 65.4731 219.682 65.4731 -72.2322 328.199 219.682 328.199 642.41 GPRESSURE: 47416000 544.838 198.771 199.616 63.5788 -47.3432 366.748 112.508 80.0621 548.805 PRESSAVG: 47416000 -23.3566 43.6554 10.443 43.6554 -31.5864 44.9406 10.443 44.9406 -25.5141 GPRESSAVG: 47416000 -21.7423 43.4234 10.0088 43.5609 -31.773 45.9985 9.65598 41.811 -26.5774 TIMING: 47416000 CPU: 55986.1, 0.00886668/step Wall: 55986.1, 0.00886668/step, 6.3643 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47416000 1803.9450 10430.7908 6899.5769 87.8553 -67901.8010 -434.7003 0.0000 0.0000 21876.5749 -27237.7584 309.1489 -49114.3333 -27066.2830 308.9968 349.6896 348.7667 311823.7541 -26.8190 -26.6976 PRESSURE: 47416500 -401.547 123.833 -13.7279 123.833 149.757 -114.852 -13.7279 -114.852 -800.805 GPRESSURE: 47416500 -367.064 101.525 4.97503 90.02 132.346 -180.482 -212.677 -145.62 -732.792 PRESSAVG: 47416500 73.6254 -6.92626 23.6082 -6.92626 -52.2141 -1.28745 23.6082 -1.28745 -5.11736 GPRESSAVG: 47416500 71.1577 -8.3887 23.9574 -6.81573 -50.9849 -1.77079 21.0859 0.889066 -6.14114 TIMING: 47416500 CPU: 55990.6, 0.0089842/step Wall: 55990.6, 0.0089842/step, 6.44741 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47416500 1898.8761 10391.1565 6868.2678 93.4905 -67487.5802 -600.5865 0.0000 0.0000 21994.9243 -26841.4515 310.8214 -48836.3758 -26665.3570 310.2907 -350.8654 -322.5033 313251.1403 5.4313 4.6772 LDB: ============= START OF LOAD BALANCING ============== 55992.5 LDB: ============== END OF LOAD BALANCING =============== 55992.5 LDB: =============== DONE WITH MIGRATION ================ 55992.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 55992.9 LDB: Largest compute 280 load 0.041356 is 13.8% of average load 0.300286 LDB: Average compute 0.011321 is 3.8% of average load 0.300286 LDB: TIME 55992.9 LOAD: AVG 0.300286 MAX 0.32009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 55992.9 LOAD: AVG 0.300286 MAX 0.32009 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 55992.9 LOAD: AVG 0.300286 MAX 0.317359 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 55992.9 LDB: =============== DONE WITH MIGRATION ================ 55992.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47417000 -82.3898 -160.521 103.808 -160.521 -110.956 -15.4338 103.808 -15.4338 -500.577 GPRESSURE: 47417000 -16.4251 -71.3185 259.132 -32.4544 -145.912 9.1909 -18.5429 -275.661 -417.175 PRESSAVG: 47417000 40.9303 23.1488 -22.31 23.1488 26.8629 1.01102 -22.31 1.01102 19.3687 GPRESSAVG: 47417000 39.4375 23.6226 -23.1602 21.9034 27.3665 1.67043 -22.2045 2.52249 21.0834 TIMING: 47417000 CPU: 55995, 0.00896172/step Wall: 55995, 0.00896172/step, 6.43004 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47417000 1861.6262 10466.6426 6910.5657 79.7821 -67688.4271 -706.3221 0.0000 0.0000 22104.4139 -26971.7187 312.3686 -49076.1326 -26799.2750 311.8460 -231.3075 -193.1706 312414.9378 29.0539 29.2958 PRESSURE: 47417500 -234.514 77.5684 50.5686 77.5684 142.189 -20.4556 50.5686 -20.4556 -521.519 GPRESSURE: 47417500 -157.236 42.871 185.649 182.049 132.757 -106.482 2.54449 -153.689 -567.506 PRESSAVG: 47417500 -26.3331 26.3733 4.59949 26.3733 -16.4177 -53.7571 4.59949 -53.7571 29.7616 GPRESSAVG: 47417500 -25.6441 22.3895 3.11615 26.6854 -14.3706 -53.0349 5.1971 -56.4585 28.263 TIMING: 47417500 CPU: 55999.6, 0.00902226/step Wall: 55999.6, 0.00902226/step, 6.47222 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47417500 1831.9058 10350.5030 6916.3925 83.7203 -67831.3238 -484.1957 0.0000 0.0000 21959.6357 -27173.3622 310.3227 -49132.9979 -26995.4877 310.6480 -204.6144 -197.3281 310877.7103 -4.3298 -3.9172 PRESSURE: 47418000 396.417 151.23 148.337 151.23 -274.703 -134.651 148.337 -134.651 648.619 GPRESSURE: 47418000 464.416 153.684 -168.081 171.585 -322.032 -172.298 78.7269 125.116 635.184 PRESSAVG: 47418000 87.6118 4.94746 -46.0435 4.94746 -88.1477 -92.0492 -46.0435 -92.0492 16.0589 GPRESSAVG: 47418000 87.1459 6.65907 -43.7736 2.00436 -87.173 -91.2616 -45.2242 -90.7552 17.5345 TIMING: 47418000 CPU: 56004.1, 0.0090299/step Wall: 56004.1, 0.00902991/step, 6.47645 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47418000 1874.0675 10462.9543 6803.8987 78.3706 -67858.1239 -513.5996 0.0000 0.0000 21853.5350 -27298.8974 308.8233 -49152.4324 -27124.1803 310.1445 256.7777 259.1890 310340.1748 5.1743 5.8358 LDB: ============= START OF LOAD BALANCING ============== 56006.9 LDB: ============== END OF LOAD BALANCING =============== 56006.9 LDB: =============== DONE WITH MIGRATION ================ 56006.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56007.3 LDB: Largest compute 2532 load 0.041018 is 13.7% of average load 0.300462 LDB: Average compute 0.011377 is 3.8% of average load 0.300462 LDB: TIME 56007.3 LOAD: AVG 0.300462 MAX 0.324981 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56007.3 LOAD: AVG 0.300462 MAX 0.324981 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56007.3 LOAD: AVG 0.300462 MAX 0.318454 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56007.3 LDB: =============== DONE WITH MIGRATION ================ 56007.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47418500 318.051 241.17 66.901 241.17 121.241 -209.339 66.901 -209.339 206.919 GPRESSURE: 47418500 286.546 150.456 33.5601 115.327 198.659 -128.868 208.517 -152.311 215.031 PRESSAVG: 47418500 24.272 1.9463 4.0273 1.9463 -14.2381 -27.9845 4.0273 -27.9845 1.87143 GPRESSAVG: 47418500 24.8814 1.71651 4.28603 3.8271 -14.3207 -27.4503 4.77117 -28.5793 1.57342 TIMING: 47418500 CPU: 56008.5, 0.00893818/step Wall: 56008.5, 0.00893817/step, 6.40942 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47418500 1940.8997 10407.2523 6895.1324 95.0733 -67715.6601 -568.8791 0.0000 0.0000 22046.6542 -26899.5273 311.5524 -48946.1815 -26729.2885 311.5123 215.4038 233.4120 312325.6346 3.9684 4.0447 PRESSURE: 47419000 -248.903 -131.813 -305.363 -131.813 155.188 -126.709 -305.363 -126.709 -59.9 GPRESSURE: 47419000 -346.932 -160.412 -387.581 -130.104 268.172 -124.634 -152.943 -34.5812 98.156 PRESSAVG: 47419000 -25.2158 8.79365 -1.94346 8.79365 -6.14452 -19.1719 -1.94346 -19.1719 -30.8492 GPRESSAVG: 47419000 -26.2148 9.37804 -1.39136 9.80225 -6.30047 -20.6511 1.20305 -19.1481 -30.5269 TIMING: 47419000 CPU: 56013, 0.00887443/step Wall: 56013, 0.00887443/step, 6.36247 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47419000 1925.0475 10365.1391 6853.7508 90.3587 -67774.4500 -493.2795 0.0000 0.0000 21970.8491 -27062.5842 310.4812 -49033.4334 -26892.0366 311.5236 -51.2051 6.4653 312039.8128 -20.7365 -21.0141 PRESSURE: 47419500 -27.1332 96.4317 -7.58118 96.4317 -499.169 -74.0749 -7.58118 -74.0749 343.962 GPRESSURE: 47419500 -27.9566 -207.11 -45.6323 -28.2141 -591.55 -102.698 -319.446 -270.784 421.358 PRESSAVG: 47419500 50.6639 90.2534 14.4743 90.2534 42.2155 -112.109 14.4743 -112.109 -1.66338 GPRESSAVG: 47419500 49.9121 89.9063 13.6714 89.5833 40.3623 -114.164 15.4762 -111.334 0.290308 TIMING: 47419500 CPU: 56017.4, 0.00890109/step Wall: 56017.4, 0.00890109/step, 6.38035 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47419500 1892.2473 10381.7578 6883.6684 83.2879 -67587.5394 -611.8034 0.0000 0.0000 22148.1112 -26810.2702 312.9861 -48958.3813 -26631.5944 310.7565 -60.7800 -66.0495 311503.5106 30.4053 30.1883 LDB: ============= START OF LOAD BALANCING ============== 56021.2 LDB: ============== END OF LOAD BALANCING =============== 56021.2 LDB: =============== DONE WITH MIGRATION ================ 56021.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56021.5 LDB: Largest compute 280 load 0.039271 is 13.1% of average load 0.299867 LDB: Average compute 0.011335 is 3.8% of average load 0.299867 LDB: TIME 56021.5 LOAD: AVG 0.299867 MAX 0.325111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56021.5 LOAD: AVG 0.299867 MAX 0.325111 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56021.5 LOAD: AVG 0.299867 MAX 0.31782 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56021.5 LDB: =============== DONE WITH MIGRATION ================ 56021.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47420000 WRITING COORDINATES TO RESTART FILE AT STEP 47420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47420000 1057.27 20.2572 262.267 20.2572 -178.387 34.1095 262.267 34.1095 517.408 GPRESSURE: 47420000 909.275 221.929 345.145 -39.8052 19.3813 -29.0727 41.5239 63.6887 501.291 PRESSAVG: 47420000 51.9973 104.548 -28.3353 104.548 14.0691 -1.90658 -28.3353 -1.90658 15.6579 GPRESSAVG: 47420000 52.4329 104.676 -30.2828 103.064 14.7036 -2.03822 -27.1895 -2.59457 14.8454 TIMING: 47420000 CPU: 56021.9, 0.00899912/step Wall: 56021.9, 0.00899912/step, 6.44937 hours remaining, 3762.992188 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: 47420000 1879.7550 10436.3571 6872.1843 86.6041 -67484.2800 -579.6591 0.0000 0.0000 22128.8233 -26660.2153 312.7136 -48789.0386 -26485.9969 312.1597 465.4307 476.6489 311510.7497 27.2414 27.3273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47420000 PRESSURE: 47420500 -760.873 -428.936 158.546 -428.936 -133.461 263.817 158.546 263.817 399.566 GPRESSURE: 47420500 -676.106 -361.366 100.095 -294.067 -48.7576 160.6 209.142 285.854 311.25 PRESSAVG: 47420500 22.2492 28.2234 10.3701 28.2234 -43.4327 43.2867 10.3701 43.2867 -25.2797 GPRESSAVG: 47420500 23.8307 27.844 13.1102 30.6044 -45.8242 44.4629 10.0359 42.4424 -24.0387 TIMING: 47420500 CPU: 56026.4, 0.00885887/step Wall: 56026.4, 0.00885887/step, 6.34763 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47420500 1888.4652 10617.7994 6854.0452 77.5502 -67514.5201 -774.9657 0.0000 0.0000 21869.7376 -26981.8881 309.0523 -48851.6257 -26812.3003 311.6498 -164.9228 -137.8711 312243.9188 -15.4877 -15.3441 PRESSURE: 47421000 -230.064 -190.769 53.3907 -190.769 -1160.25 -239.028 53.3907 -239.028 -878.428 GPRESSURE: 47421000 -156.042 87.9357 10.7178 -149.075 -1004.57 -21.0098 -216.322 -278.805 -1018.09 PRESSAVG: 47421000 19.332 -42.148 39.5583 -42.148 -7.71274 -40.3137 39.5583 -40.3137 11.0417 GPRESSAVG: 47421000 18.2696 -40.0471 38.3345 -42.7342 -4.44102 -38.405 36.02 -40.7032 9.28312 TIMING: 47421000 CPU: 56030.8, 0.00888507/step Wall: 56030.8, 0.00888506/step, 6.36516 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47421000 1872.3027 10389.2791 6887.5576 86.0067 -67404.0451 -826.8124 0.0000 0.0000 22027.2243 -26968.4870 311.2778 -48995.7112 -26785.3533 311.4744 -756.2486 -726.2341 313658.4197 7.5537 7.7039 LDB: ============= START OF LOAD BALANCING ============== 56035.4 LDB: ============== END OF LOAD BALANCING =============== 56035.4 LDB: =============== DONE WITH MIGRATION ================ 56035.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56035.8 LDB: Largest compute 280 load 0.039354 is 13.1% of average load 0.299810 LDB: Average compute 0.011362 is 3.8% of average load 0.299810 LDB: TIME 56035.8 LOAD: AVG 0.29981 MAX 0.324255 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56035.8 LOAD: AVG 0.29981 MAX 0.324255 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56035.8 LOAD: AVG 0.29981 MAX 0.316526 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56035.8 LDB: =============== DONE WITH MIGRATION ================ 56035.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47421500 -391.105 66 1.30579 66 -130.099 -107.004 1.30579 -107.004 -647.553 GPRESSURE: 47421500 -438.522 -4.59031 66.1001 43.5578 -114.274 -268.692 69.6405 -2.56302 -536.467 PRESSAVG: 47421500 -71.1488 49.7534 13.8092 49.7534 58.0683 -60.2993 13.8092 -60.2993 -5.17774 GPRESSAVG: 47421500 -69.736 48.3908 14.2278 50.5539 57.1987 -60.6154 13.5017 -61.9083 -5.62756 TIMING: 47421500 CPU: 56035.3, 0.00889918/step Wall: 56035.3, 0.00889918/step, 6.37404 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47421500 1854.4483 10419.9075 6862.8637 89.8771 -67724.9916 -695.4014 0.0000 0.0000 21895.1234 -27298.1730 309.4110 -49193.2964 -27128.4356 311.0664 -389.5857 -363.0873 312760.2571 -6.0861 -6.0550 PRESSURE: 47422000 465.571 -81.7571 -158.48 -81.7571 -543.872 -142.292 -158.48 -142.292 -455.086 GPRESSURE: 47422000 312.548 -147.702 -93.1657 -70.9782 -611.77 -192.572 -56.7079 -210.223 -206.865 PRESSAVG: 47422000 -83.2239 29.65 -23.4212 29.65 61.1322 -49.0145 -23.4212 -49.0145 -32.2259 GPRESSAVG: 47422000 -80.3117 30.7522 -22.5899 31.3317 59.372 -50.2722 -22.3728 -49.0551 -30.2967 TIMING: 47422000 CPU: 56039.7, 0.00886003/step Wall: 56039.7, 0.00886003/step, 6.34477 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47422000 1883.4058 10540.7420 6842.3346 80.1795 -67729.3137 -566.9298 0.0000 0.0000 21981.2690 -26968.3126 310.6284 -48949.5816 -26804.8231 309.9342 -177.7958 -168.6956 313489.3377 -18.1058 -17.0788 PRESSURE: 47422500 -479.377 249.756 -189.44 249.756 -362.572 -54.2007 -189.44 -54.2007 -292.237 GPRESSURE: 47422500 -518.623 194.553 -229.465 305.828 -375.56 -44.7897 -104.173 144.358 -176.611 PRESSAVG: 47422500 -42.7845 34.1357 -47.0119 34.1357 -24.0984 -1.13205 -47.0119 -1.13205 -17.5536 GPRESSAVG: 47422500 -41.4629 35.7066 -46.8974 34.6917 -24.3027 -0.243529 -46.1991 -1.64505 -19.8248 TIMING: 47422500 CPU: 56044.1, 0.00881781/step Wall: 56044.1, 0.00881781/step, 6.31331 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47422500 1877.5698 10439.9555 6882.6253 84.3316 -67758.2370 -641.3614 0.0000 0.0000 22082.9860 -27032.1304 312.0658 -49115.1163 -26861.1249 311.3167 -378.0621 -356.9313 313128.8115 -28.1455 -28.5302 LDB: ============= START OF LOAD BALANCING ============== 56049.6 LDB: ============== END OF LOAD BALANCING =============== 56049.6 LDB: =============== DONE WITH MIGRATION ================ 56049.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56050 LDB: Largest compute 280 load 0.040428 is 13.5% of average load 0.299230 LDB: Average compute 0.011310 is 3.8% of average load 0.299230 LDB: TIME 56050 LOAD: AVG 0.29923 MAX 0.322241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56050 LOAD: AVG 0.29923 MAX 0.322241 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56050 LOAD: AVG 0.29923 MAX 0.317169 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56050 LDB: =============== DONE WITH MIGRATION ================ 56050 Info: useSync: 1 useProxySync: 0 PRESSURE: 47423000 90.2535 492.655 243.874 492.655 174.827 -177.667 243.874 -177.667 -699.698 GPRESSURE: 47423000 82.904 338.88 357.779 519.678 127.639 -59.1972 134.544 45.1819 -567.164 PRESSAVG: 47423000 -31.1075 54.0283 -56.0049 54.0283 34.5734 83.0939 -56.0049 83.0939 11.9687 GPRESSAVG: 47423000 -29.8125 52.1028 -57.7258 55.0543 33.6008 82.4559 -57.417 84.3255 10.7182 TIMING: 47423000 CPU: 56048.6, 0.00893683/step Wall: 56048.6, 0.00893683/step, 6.39728 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47423000 1812.8876 10469.5890 6870.3867 76.7327 -67757.0376 -558.4931 0.0000 0.0000 21969.7985 -27116.1363 310.4663 -49085.9348 -26957.6488 310.5929 -144.8723 -118.8737 312584.0714 5.1449 4.8355 PRESSURE: 47423500 1.96947 -205.91 148.37 -205.91 271.318 165.324 148.37 165.324 265.19 GPRESSURE: 47423500 97.8073 -251.866 218.551 -265.037 180.812 140.99 87.9791 282.918 274.046 PRESSAVG: 47423500 -75.8663 41.5125 -18.4257 41.5125 83.3018 82.1386 -18.4257 82.1386 10.1444 GPRESSAVG: 47423500 -76.5962 41.9611 -19.6546 41.4329 83.1972 81.2612 -17.8056 82.1575 10.8591 TIMING: 47423500 CPU: 56053, 0.00886935/step Wall: 56053, 0.00886935/step, 6.34774 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47423500 1881.7953 10354.4707 6907.9708 85.4534 -67666.4237 -615.0898 0.0000 0.0000 22115.5764 -26936.2469 312.5264 -49051.8233 -26762.9576 309.9879 179.4925 184.2218 312513.8220 5.8599 5.8200 PRESSURE: 47424000 -37.4514 -34.5417 361.657 -34.5417 -709.961 -254.838 361.657 -254.838 -322.781 GPRESSURE: 47424000 -70.104 -37.8288 405.593 -128.499 -709.647 -190.559 220.792 -112.03 -199.124 PRESSAVG: 47424000 -23.0481 54.563 30.2823 54.563 34.9629 39.5259 30.2823 39.5259 -16.5675 GPRESSAVG: 47424000 -26.3312 54.8259 32.5123 55.5825 35.883 38.8522 31.651 37.436 -16.1108 TIMING: 47424000 CPU: 56057.5, 0.00891518/step Wall: 56057.5, 0.00891518/step, 6.37931 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47424000 1837.3255 10225.2726 6845.3332 88.4169 -67575.6683 -692.3046 0.0000 0.0000 21899.9643 -27371.6603 309.4795 -49271.6247 -27188.8212 310.2104 -356.7311 -326.2916 312344.2594 -1.5509 -2.1863 PRESSURE: 47424500 450.189 -96.1478 344.937 -96.1478 -58.2433 -1.8285 344.937 -1.8285 302.375 GPRESSURE: 47424500 418.827 -168.473 -79.3368 -69.046 23.72 66.0545 313.627 -109.601 226.284 PRESSAVG: 47424500 20.1559 55.6662 -3.02105 55.6662 -36.4609 -94.5369 -3.02105 -94.5369 17.7261 GPRESSAVG: 47424500 19.2409 54.4031 -3.31801 56.7332 -37.0591 -96.6597 -5.15322 -93.9675 18.71 TIMING: 47424500 CPU: 56061.9, 0.00891149/step Wall: 56061.9, 0.00891149/step, 6.37543 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47424500 1795.5768 10471.7937 6956.8174 78.7201 -67936.0496 -598.8782 0.0000 0.0000 21789.0352 -27442.9848 307.9119 -49232.0200 -27280.0847 308.7651 231.4401 222.9438 310297.1047 0.4737 0.2973 LDB: ============= START OF LOAD BALANCING ============== 56063.9 LDB: ============== END OF LOAD BALANCING =============== 56063.9 LDB: =============== DONE WITH MIGRATION ================ 56063.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56064.2 LDB: Largest compute 280 load 0.039437 is 13.1% of average load 0.300410 LDB: Average compute 0.011344 is 3.8% of average load 0.300410 LDB: TIME 56064.2 LOAD: AVG 0.30041 MAX 0.322314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56064.2 LOAD: AVG 0.30041 MAX 0.322314 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56064.2 LOAD: AVG 0.30041 MAX 0.318133 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56064.2 LDB: =============== DONE WITH MIGRATION ================ 56064.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47425000 WRITING COORDINATES TO RESTART FILE AT STEP 47425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47425000 509.034 337.484 -7.47548 337.484 500.909 -227.71 -7.47548 -227.71 717.501 GPRESSURE: 47425000 556.945 153.33 -184.497 174.371 436.675 -187.769 -85.8547 -162.895 768.486 PRESSAVG: 47425000 -75.2369 -21.7019 -14.6912 -21.7019 81.7312 -65.2765 -14.6912 -65.2765 -13.8013 GPRESSAVG: 47425000 -77.863 -19.6999 -12.9102 -21.5802 81.5346 -65.0875 -13.7919 -64.7997 -13.5374 TIMING: 47425000 CPU: 56066.4, 0.00906828/step Wall: 56066.4, 0.00906828/step, 6.48634 hours remaining, 3762.992188 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: 47425000 1939.5026 10297.3272 6951.7745 82.2276 -68123.0818 -191.4797 0.0000 0.0000 21837.9604 -27205.7693 308.6032 -49043.7296 -27037.4091 309.7095 575.8145 587.3688 310778.9369 -2.4357 -3.2886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47425000 PRESSURE: 47425500 -481.721 204.65 119.874 204.65 324.047 283.028 119.874 283.028 536.038 GPRESSURE: 47425500 -374.792 77.2971 81.8165 185.686 238.082 273.804 7.92964 269.114 499.673 PRESSAVG: 47425500 0.885748 -14.1071 6.67441 -14.1071 57.9406 -25.1294 6.67441 -25.1294 -4.15006 GPRESSAVG: 47425500 -0.740416 -14.7431 7.96354 -14.0645 58.8539 -22.1567 7.5165 -26.016 -4.40714 TIMING: 47425500 CPU: 56070.9, 0.00889665/step Wall: 56070.9, 0.00889666/step, 6.36234 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47425500 1862.8077 10412.5568 6877.9583 76.5926 -68026.0751 -393.0683 0.0000 0.0000 22001.5972 -27187.6309 310.9157 -49189.2281 -27018.8601 309.8875 126.1213 120.9879 311150.0767 18.2254 17.9021 PRESSURE: 47426000 -227.597 -128.445 -640.964 -128.445 -160.097 -125.214 -640.964 -125.214 63.6458 GPRESSURE: 47426000 -204.119 -215.24 -495.154 -38.13 -169.149 -177.086 -533.08 39.1313 161.052 PRESSAVG: 47426000 34.4313 -8.69797 45.1586 -8.69797 -16.6217 3.18951 45.1586 3.18951 -13.5115 GPRESSAVG: 47426000 36.0405 -8.43176 43.9868 -6.43365 -18.0908 3.05137 45.7446 1.65266 -15.4495 TIMING: 47426000 CPU: 56075.4, 0.0089941/step Wall: 56075.4, 0.0089941/step, 6.43078 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47426000 1841.7589 10454.7913 6887.4718 82.2439 -67821.6408 -536.3346 0.0000 0.0000 21997.9712 -27093.7384 310.8644 -49091.7096 -26926.4346 310.6629 -108.0162 -70.7386 311821.3760 1.4327 0.8334 LDB: ============= START OF LOAD BALANCING ============== 56078.2 LDB: ============== END OF LOAD BALANCING =============== 56078.2 LDB: =============== DONE WITH MIGRATION ================ 56078.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56078.6 LDB: Largest compute 2540 load 0.038463 is 12.8% of average load 0.300580 LDB: Average compute 0.011335 is 3.8% of average load 0.300580 LDB: TIME 56078.6 LOAD: AVG 0.30058 MAX 0.3252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56078.6 LOAD: AVG 0.30058 MAX 0.3252 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56078.6 LOAD: AVG 0.30058 MAX 0.317399 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56078.6 LDB: =============== DONE WITH MIGRATION ================ 56078.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47426500 128.962 -99.7298 68.7219 -99.7298 -481.643 222.768 68.7219 222.768 -672.919 GPRESSURE: 47426500 277.603 -167.119 28.2167 -163.38 -497.236 381.463 306.411 80.1545 -728.479 PRESSAVG: 47426500 -17.4792 -13.4893 27.2572 -13.4893 9.82577 -24.9108 27.2572 -24.9108 32.5062 GPRESSAVG: 47426500 -16.6931 -11.7021 27.1825 -14.8163 9.30877 -24.1814 27.6144 -26.0559 32.088 TIMING: 47426500 CPU: 56079.9, 0.00900467/step Wall: 56079.9, 0.00900467/step, 6.43709 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47426500 1856.9570 10431.4128 6812.9916 84.7588 -67679.9585 -589.4500 0.0000 0.0000 22091.3485 -26991.9398 312.1840 -49083.2883 -26822.0833 311.6613 -341.8668 -316.0371 312123.1037 8.2842 8.2345 PRESSURE: 47427000 -322.728 -287.961 24.1741 -287.961 -305.797 371.287 24.1741 371.287 8.16228 GPRESSURE: 47427000 -430.962 -134.782 -25.0893 -191.049 -94.1349 250.788 -87.4522 303.139 8.9751 PRESSAVG: 47427000 -10.074 -3.25236 1.57464 -3.25236 19.2259 71.7934 1.57464 71.7934 16.9494 GPRESSAVG: 47427000 -9.47548 -4.9253 0.714886 -2.75255 19.8305 72.7687 1.89078 72.0558 16.9563 TIMING: 47427000 CPU: 56084.4, 0.00899651/step Wall: 56084.4, 0.00899651/step, 6.43 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47427000 1889.9079 10329.3412 6893.1885 79.1758 -67533.7540 -712.9489 0.0000 0.0000 21967.9305 -27087.1590 310.4399 -49055.0895 -26910.1208 311.2235 -206.7876 -172.0407 310743.3989 8.7004 9.1038 PRESSURE: 47427500 181.744 -65.5057 -155.698 -65.5057 265.444 65.3844 -155.698 65.3844 97.1781 GPRESSURE: 47427500 141.836 54.4615 -103.041 -107.351 172.591 49.2416 -262.471 -9.73997 216.477 PRESSAVG: 47427500 -22.0666 8.1033 -13.0926 8.1033 44.0633 -17.4362 -13.0926 -17.4362 -34.5375 GPRESSAVG: 47427500 -20.9343 9.3333 -11.7308 6.93433 43.4291 -17.5514 -12.7772 -17.6315 -34.4297 TIMING: 47427500 CPU: 56088.9, 0.00902926/step Wall: 56088.9, 0.00902926/step, 6.45216 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47427500 1909.3258 10404.2302 6932.3021 82.9882 -67516.4984 -586.4934 0.0000 0.0000 22222.9421 -26551.2034 314.0436 -48774.1456 -26370.5517 312.7244 181.4552 176.9680 312064.5920 -4.1803 -3.9783 LDB: ============= START OF LOAD BALANCING ============== 56092.7 LDB: ============== END OF LOAD BALANCING =============== 56092.7 LDB: =============== DONE WITH MIGRATION ================ 56092.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56093 LDB: Largest compute 280 load 0.040778 is 13.6% of average load 0.300657 LDB: Average compute 0.011368 is 3.8% of average load 0.300657 LDB: TIME 56093 LOAD: AVG 0.300657 MAX 0.32246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56093 LOAD: AVG 0.300657 MAX 0.32246 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56093 LOAD: AVG 0.300657 MAX 0.318355 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56093 LDB: =============== DONE WITH MIGRATION ================ 56093 Info: useSync: 1 useProxySync: 0 PRESSURE: 47428000 106.493 -67.4594 212.077 -67.4594 193.758 -109.9 212.077 -109.9 -64.9106 GPRESSURE: 47428000 144.166 56.3577 310.784 -32.0365 244.552 70.987 449.247 71.64 -63.4694 PRESSAVG: 47428000 -5.70472 -6.84362 31.2986 -6.84362 23.4475 52.9655 31.2986 52.9655 -1.00724 GPRESSAVG: 47428000 -6.91158 -6.28834 30.6443 -5.5856 22.5794 51.8669 32.1713 51.862 0.185841 TIMING: 47428000 CPU: 56093.4, 0.00904889/step Wall: 56093.4, 0.00904889/step, 6.46493 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47428000 1832.0812 10399.7869 6918.4928 94.0744 -67592.6055 -718.7080 0.0000 0.0000 22151.9865 -26914.8916 313.0409 -49066.8781 -26740.6300 312.8933 78.4467 108.4161 310977.7136 5.5785 5.2846 PRESSURE: 47428500 -36.2492 -221.011 -311.583 -221.011 829.13 -239.74 -311.583 -239.74 187.374 GPRESSURE: 47428500 -97.5409 -217.48 -378.053 -203.363 822.524 -228.346 -217.527 -99.3353 338.939 PRESSAVG: 47428500 1.72302 16.1692 -59.9997 16.1692 44.3256 7.70135 -59.9997 7.70135 -17.694 GPRESSAVG: 47428500 2.71685 17.1289 -61.6869 15.2341 44.6012 10.0499 -60.5246 8.81777 -18.4194 TIMING: 47428500 CPU: 56097.9, 0.00896872/step Wall: 56097.9, 0.00896872/step, 6.40641 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47428500 1873.1688 10356.4425 6904.6127 83.0297 -67932.5251 -526.8009 0.0000 0.0000 22132.6148 -27109.4576 312.7672 -49242.0723 -26937.4654 311.2858 326.7517 354.6408 309903.5342 9.4515 9.6329 PRESSURE: 47429000 160.237 38.0057 -363.281 38.0057 610.437 -192.108 -363.281 -192.108 620.21 GPRESSURE: 47429000 359.348 -68.633 -375.641 32.628 528.772 -78.2954 -374.414 -25.3744 566.665 PRESSAVG: 47429000 -23.7663 76.7005 -37.9229 76.7005 80.9268 -16.2425 -37.9229 -16.2425 -50.912 GPRESSAVG: 47429000 -22.0485 75.862 -36.2189 79.0213 81.0557 -17.0467 -39.3804 -16.5815 -51.0445 TIMING: 47429000 CPU: 56102.4, 0.00895963/step Wall: 56102.4, 0.00895963/step, 6.39867 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47429000 1856.6570 10336.0963 6938.4969 80.4613 -67635.1896 -568.5034 0.0000 0.0000 21991.7377 -27000.2438 310.7763 -48991.9815 -26832.8987 310.7103 463.6282 484.9285 311141.4234 2.0828 2.6542 LDB: ============= START OF LOAD BALANCING ============== 56107 LDB: ============== END OF LOAD BALANCING =============== 56107 LDB: =============== DONE WITH MIGRATION ================ 56107 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56107.4 LDB: Largest compute 280 load 0.038563 is 12.8% of average load 0.300669 LDB: Average compute 0.011396 is 3.8% of average load 0.300669 LDB: TIME 56107.4 LOAD: AVG 0.300669 MAX 0.324551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56107.4 LOAD: AVG 0.300669 MAX 0.324551 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56107.4 LOAD: AVG 0.300669 MAX 0.31752 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56107.4 LDB: =============== DONE WITH MIGRATION ================ 56107.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47429500 108.774 201.024 125.187 201.024 101.354 -4.65529 125.187 -4.65529 62.1807 GPRESSURE: 47429500 90.1025 162.862 10.2535 299.488 -40.06 114.511 136.753 8.27117 223.486 PRESSAVG: 47429500 -80.2798 19.1244 16.7311 19.1244 62.1821 -17.6521 16.7311 -17.6521 12.9172 GPRESSAVG: 47429500 -79.946 21.3623 17.4305 20.7967 62.6962 -16.4952 17.4093 -17.8072 13.8496 TIMING: 47429500 CPU: 56106.9, 0.00894418/step Wall: 56106.9, 0.00894418/step, 6.38639 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47429500 1787.0507 10347.0850 6936.4302 95.9629 -67839.3965 -499.2487 0.0000 0.0000 21982.1677 -27189.9488 310.6411 -49172.1165 -27021.1126 310.6416 90.7696 91.1760 310933.4761 -1.7269 -1.1334 WRITING COORDINATES TO DCD FILE AT STEP 47430000 WRITING COORDINATES TO RESTART FILE AT STEP 47430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47430000 -714.715 -71.1462 -615.419 -71.1462 -56.8622 -257.055 -615.419 -257.055 -476.937 GPRESSURE: 47430000 -586.035 -127.812 -705.399 6.87077 -149.909 -201.77 -510.31 -136.598 -433.077 PRESSAVG: 47430000 -10.6061 -13.4948 16.4184 -13.4948 -19.2276 9.39092 16.4184 9.39092 -17.5178 GPRESSAVG: 47430000 -9.73229 -13.6781 15.0866 -15.9618 -19.3055 8.72483 16.0821 8.92051 -19.0116 TIMING: 47430000 CPU: 56111.3, 0.00891873/step Wall: 56111.3, 0.00891873/step, 6.36699 hours remaining, 3762.992188 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: 47430000 1853.3538 10376.1175 6951.4599 81.8592 -67619.5544 -667.6830 0.0000 0.0000 22053.1593 -26971.2877 311.6443 -49024.4471 -26796.2992 310.7714 -416.1714 -389.6735 311679.2356 -15.7838 -16.0164 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47430000 PRESSURE: 47430500 158.967 183.871 181.488 183.871 -299.547 -56.8979 181.488 -56.8979 -126.193 GPRESSURE: 47430500 170.042 162.229 205.1 195.866 -197.665 -65.609 191.231 -206.883 -280.338 PRESSAVG: 47430500 -28.9809 -49.7734 -29.1367 -49.7734 19.2502 18.359 -29.1367 18.359 3.08534 GPRESSAVG: 47430500 -30.7003 -49.827 -27.314 -47.8529 19.1889 18.7151 -28.7381 20.0517 5.02174 TIMING: 47430500 CPU: 56115.8, 0.00902974/step Wall: 56115.8, 0.00902974/step, 6.44497 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47430500 1885.4207 10409.6854 6949.4944 86.2057 -67188.5059 -927.3646 0.0000 0.0000 21868.7539 -26916.3104 309.0384 -48785.0644 -26739.8453 311.9046 -88.9242 -102.6535 312109.0885 -2.2151 -2.1632 LDB: ============= START OF LOAD BALANCING ============== 56121.4 LDB: ============== END OF LOAD BALANCING =============== 56121.4 LDB: =============== DONE WITH MIGRATION ================ 56121.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56121.7 LDB: Largest compute 280 load 0.045154 is 15.0% of average load 0.301210 LDB: Average compute 0.011375 is 3.8% of average load 0.301210 LDB: TIME 56121.7 LOAD: AVG 0.30121 MAX 0.325628 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56121.7 LOAD: AVG 0.30121 MAX 0.325628 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56121.7 LOAD: AVG 0.30121 MAX 0.317681 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56121.7 LDB: =============== DONE WITH MIGRATION ================ 56121.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47431000 -52.8024 202.226 330.826 202.226 -67.867 -485.839 330.826 -485.839 -777 GPRESSURE: 47431000 0.652947 54.6196 302.258 303.704 -63.2159 -363.046 485.099 -227.731 -788.089 PRESSAVG: 47431000 -19.8673 21.4078 -21.706 21.4078 16.3686 -4.85485 -21.706 -4.85485 7.0575 GPRESSAVG: 47431000 -21.7029 22.899 -20.5232 20.9252 16.5805 -4.97556 -20.6917 -4.36767 6.31304 TIMING: 47431000 CPU: 56120.3, 0.00897591/step Wall: 56120.3, 0.00897591/step, 6.40531 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47431000 1885.6445 10373.3573 6906.3482 96.2556 -67374.1967 -893.3785 0.0000 0.0000 22046.0069 -26959.9628 311.5433 -49005.9696 -26785.4993 311.3664 -299.2232 -283.5507 310864.3130 1.1863 0.3969 PRESSURE: 47431500 143.733 116.547 420.747 116.547 508.881 -23.2159 420.747 -23.2159 241.134 GPRESSURE: 47431500 326.487 314.168 466.289 -37.1457 412.688 -25.5391 405.081 -63.3824 122.245 PRESSAVG: 47431500 -35.5014 18.4074 31.7667 18.4074 64.5481 -59.2142 31.7667 -59.2142 -14.0371 GPRESSAVG: 47431500 -34.8741 17.2006 31.3283 19.3058 64.0079 -58.0816 32.2126 -57.9397 -11.5636 TIMING: 47431500 CPU: 56124.8, 0.00890375/step Wall: 56124.8, 0.00890375/step, 6.35258 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47431500 1881.6308 10432.7738 6855.5737 84.9482 -67712.4572 -585.2602 0.0000 0.0000 21936.5051 -27106.2858 309.9958 -49042.7909 -26934.4263 310.9186 297.9158 287.1400 310956.5273 5.0032 5.8567 PRESSURE: 47432000 -82.9019 -209.409 -108.137 -209.409 -79.9319 156.966 -108.137 156.966 -124.591 GPRESSURE: 47432000 -52.5888 -207.449 -76.2226 -95.553 6.99246 131.566 -63.8639 145.464 -122.299 PRESSAVG: 47432000 -48.042 -61.6357 21.2013 -61.6357 56.7869 43.5752 21.2013 43.5752 10.266 GPRESSAVG: 47432000 -48.8178 -62.1555 21.1156 -62.255 58.1624 43.7498 19.2596 42.3697 8.57782 TIMING: 47432000 CPU: 56129.3, 0.00905797/step Wall: 56129.3, 0.00905797/step, 6.46135 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47432000 1884.3021 10371.4501 6903.6996 94.5955 -67891.8166 -591.6761 0.0000 0.0000 22069.2827 -27160.1627 311.8722 -49229.4454 -26983.3833 311.4606 -95.8084 -55.9651 310837.1092 6.3370 5.9741 PRESSURE: 47432500 -462.492 180.361 -239.581 180.361 -270.953 497.639 -239.581 497.639 -723.669 GPRESSURE: 47432500 -449.38 -86.0049 -297.55 265.831 -245.259 236.63 -251.347 212.659 -641.007 PRESSAVG: 47432500 -33.3417 -36.3864 1.37399 -36.3864 85.063 10.6031 1.37399 10.6031 -17.4187 GPRESSAVG: 47432500 -33.2291 -37.1936 0.910034 -34.0846 83.0154 10.2515 1.23296 10.3751 -17.3387 TIMING: 47432500 CPU: 56133.8, 0.00896889/step Wall: 56133.8, 0.00896889/step, 6.39656 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47432500 1908.8288 10359.9625 6912.1435 72.6930 -67629.9372 -657.1341 0.0000 0.0000 21831.4197 -27202.0238 308.5108 -49033.4435 -27031.6834 309.9590 -485.7048 -445.2154 312644.6132 11.4342 10.8159 LDB: ============= START OF LOAD BALANCING ============== 56135.7 LDB: ============== END OF LOAD BALANCING =============== 56135.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56135.7 LDB: ============= START OF LOAD BALANCING ============== 56136.1 LDB: Largest compute 280 load 0.039829 is 13.2% of average load 0.300989 LDB: Average compute 0.011326 is 3.8% of average load 0.300989 LDB: TIME 56136.1 LOAD: AVG 0.300989 MAX 0.32222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56136.1 LOAD: AVG 0.300989 MAX 0.32222 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56136.1 LOAD: AVG 0.300989 MAX 0.319014 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56136.1 LDB: =============== DONE WITH MIGRATION ================ 56136.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47433000 246.347 -142.989 199.694 -142.989 -264.937 25.7257 199.694 25.7257 185.472 GPRESSURE: 47433000 95.2008 -56.3543 -22.8469 -151.922 -90.6358 128.657 361.516 -96.1838 163.035 PRESSAVG: 47433000 -60.1627 -29.3327 7.70568 -29.3327 22.7693 16.3475 7.70568 16.3475 -17.183 GPRESSAVG: 47433000 -60.2536 -29.4592 6.27664 -27.6651 24.2096 20.2893 7.33533 12.7658 -18.5903 TIMING: 47433000 CPU: 56138.3, 0.00901007/step Wall: 56138.3, 0.00901007/step, 6.42468 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47433000 1924.8529 10333.2099 6881.3368 82.7099 -67973.8006 -612.8989 0.0000 0.0000 21907.4164 -27457.1735 309.5848 -49364.5899 -27288.7968 309.4668 55.6273 55.8667 310576.0771 -18.1921 -18.2114 PRESSURE: 47433500 -50.6674 198.241 434.592 198.241 -401.669 270.583 434.592 270.583 -681.007 GPRESSURE: 47433500 -166.631 76.0892 359.074 143.985 -321.487 268.024 502.289 219.15 -601.601 PRESSAVG: 47433500 -45.6755 14.919 -16.5028 14.919 77.8815 -18.7481 -16.5028 -18.7481 13.9843 GPRESSAVG: 47433500 -48.0263 16.5915 -17.0649 15.5551 76.8173 -19.792 -17.4835 -16.925 14.7179 TIMING: 47433500 CPU: 56142.8, 0.00897393/step Wall: 56142.8, 0.00897393/step, 6.39766 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47433500 1869.5786 10267.8204 6965.6016 78.0703 -67451.1932 -782.2484 0.0000 0.0000 21794.6325 -27257.7383 307.9910 -49052.3708 -27076.1680 309.3855 -377.7811 -363.2399 310931.9719 15.3968 14.5030 PRESSURE: 47434000 -216.474 -372.382 63.4378 -372.382 -847.301 -28.5392 63.4378 -28.5392 -274.852 GPRESSURE: 47434000 -346.783 -350.29 124.65 -406.022 -789.572 -55.214 128.485 -52.3454 -161.654 PRESSAVG: 47434000 -22.44 -39.7068 -14.8081 -39.7068 -18.0392 -64.8664 -14.8081 -64.8664 -12.676 GPRESSAVG: 47434000 -22.9066 -37.8077 -14.9518 -39.0594 -19.2723 -66.0651 -15.3894 -63.8898 -13.2208 TIMING: 47434000 CPU: 56147.2, 0.00888549/step Wall: 56147.2, 0.00888549/step, 6.33338 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47434000 1842.5323 10264.7360 6930.3929 73.8499 -67836.5496 -427.6162 0.0000 0.0000 21862.2906 -27290.3640 308.9471 -49152.6546 -27116.4068 308.9266 -446.2092 -432.6694 312155.4710 -17.7184 -18.4666 LDB: ============= START OF LOAD BALANCING ============== 56150.1 LDB: ============== END OF LOAD BALANCING =============== 56150.1 LDB: =============== DONE WITH MIGRATION ================ 56150.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56150.4 LDB: Largest compute 280 load 0.042652 is 14.3% of average load 0.298839 LDB: Average compute 0.011291 is 3.8% of average load 0.298839 LDB: TIME 56150.4 LOAD: AVG 0.298839 MAX 0.320064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56150.4 LOAD: AVG 0.298839 MAX 0.320064 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56150.4 LOAD: AVG 0.298839 MAX 0.316459 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56150.4 LDB: =============== DONE WITH MIGRATION ================ 56150.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47434500 -5.7818 171.215 103.421 171.215 83.4436 6.45454 103.421 6.45454 -183.545 GPRESSURE: 47434500 67.3709 60.436 46.3894 182.26 22.9052 59.5094 240.121 -133.638 -149.911 PRESSAVG: 47434500 -67.4143 15.4113 -29.4065 15.4113 18.8373 11.5612 -29.4065 11.5612 -36.0441 GPRESSAVG: 47434500 -67.8975 14.7163 -31.3534 14.804 18.5347 11.7073 -30.4672 10.8268 -35.033 TIMING: 47434500 CPU: 56151.7, 0.00886399/step Wall: 56151.7, 0.00886399/step, 6.31682 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47434500 1836.7124 10417.4050 6869.6852 78.0456 -67517.5703 -744.4468 0.0000 0.0000 21861.9537 -27198.2152 308.9423 -49060.1690 -27027.8525 310.2821 -35.2943 -19.8782 312224.1426 -28.2070 -28.1319 WRITING COORDINATES TO DCD FILE AT STEP 47435000 WRITING COORDINATES TO RESTART FILE AT STEP 47435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47435000 -219.155 -258.5 -71.7363 -258.5 -322.425 240.256 -71.7363 240.256 -38.167 GPRESSURE: 47435000 -408.473 -86.3819 -115.705 -160.48 -131.271 139.857 -164.27 345.55 -43.6156 PRESSAVG: 47435000 -19.4282 -42.2386 32.0707 -42.2386 34.9452 -47.3974 32.0707 -47.3974 0.553716 GPRESSAVG: 47435000 -18.5452 -43.4638 32.7971 -41.6092 37.2428 -47.4783 31.6061 -46.0982 3.2397 TIMING: 47435000 CPU: 56156.1, 0.00897698/step Wall: 56156.1, 0.00897698/step, 6.3961 hours remaining, 3762.992188 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: 47435000 1844.8556 10364.1077 6903.9025 83.1989 -67666.8391 -770.7863 0.0000 0.0000 22077.9653 -27163.5954 311.9949 -49241.5607 -26983.4397 310.5457 -193.2490 -194.4532 310319.6080 5.3569 7.3124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47435000 PRESSURE: 47435500 -734.33 16.6183 104.002 16.6183 -186.638 -40.633 104.002 -40.633 357.415 GPRESSURE: 47435500 -765.343 -44.6706 -85.1387 -18.6922 -131.803 -52.5127 -15.6223 -382.568 434.298 PRESSAVG: 47435500 -33.0291 13.9394 -2.95478 13.9394 22.7032 -14.3108 -2.95478 -14.3108 8.92414 GPRESSAVG: 47435500 -32.8295 9.55287 -1.45066 14.5792 22.285 -12.0364 -6.05853 -15.4131 8.24227 TIMING: 47435500 CPU: 56160.6, 0.00889199/step Wall: 56160.6, 0.00889199/step, 6.3343 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47435500 1870.5195 10233.0544 6893.0356 84.4711 -67659.1208 -642.7170 0.0000 0.0000 21991.1991 -27229.5581 310.7687 -49220.7573 -27054.7961 310.6592 -187.8509 -154.2826 312129.9745 -0.4672 -0.7674 LDB: ============= START OF LOAD BALANCING ============== 56164.3 LDB: ============== END OF LOAD BALANCING =============== 56164.3 LDB: =============== DONE WITH MIGRATION ================ 56164.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56164.7 LDB: Largest compute 280 load 0.040406 is 13.4% of average load 0.301164 LDB: Average compute 0.011383 is 3.8% of average load 0.301164 LDB: TIME 56164.7 LOAD: AVG 0.301164 MAX 0.324969 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56164.7 LOAD: AVG 0.301164 MAX 0.324969 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56164.7 LOAD: AVG 0.301164 MAX 0.31816 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56164.7 LDB: =============== DONE WITH MIGRATION ================ 56164.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47436000 514.411 123.559 -178.562 123.559 -340.487 217.219 -178.562 217.219 -82.8366 GPRESSURE: 47436000 482.011 -79.6337 -250.645 112.646 -185.717 317.881 -145.22 396.118 -92.7178 PRESSAVG: 47436000 84.4377 62.8032 -38.2655 62.8032 1.68162 7.02471 -38.2655 7.02471 3.97387 GPRESSAVG: 47436000 85.298 62.8435 -37.6633 64.3979 1.5503 5.06299 -37.3264 7.10486 4.21215 TIMING: 47436000 CPU: 56165.1, 0.00896721/step Wall: 56165.1, 0.00896721/step, 6.38664 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47436000 1825.7114 10382.0898 6876.4444 89.3591 -67835.0510 -494.4687 0.0000 0.0000 22138.6832 -27017.2317 312.8529 -49155.9149 -26847.7160 310.5513 30.3625 67.8588 309999.4090 30.0310 30.3535 PRESSURE: 47436500 -126.445 21.3576 380.941 21.3576 -201.781 -224.947 380.941 -224.947 -171.291 GPRESSURE: 47436500 -87.5658 147.325 328.355 191.177 -192.29 -95.3045 -73.2983 56.4515 -156.422 PRESSAVG: 47436500 31.8987 33.2253 -32.0059 33.2253 -21.4005 -13.7439 -32.0059 -13.7439 7.68797 GPRESSAVG: 47436500 31.3433 31.4023 -30.5974 31.5002 -20.3237 -13.4666 -31.2332 -13.0094 8.37179 TIMING: 47436500 CPU: 56169.5, 0.0089078/step Wall: 56169.5, 0.0089078/step, 6.34309 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47436500 1863.2530 10444.0405 6847.1044 84.4835 -67862.5000 -412.4321 0.0000 0.0000 21938.0517 -27097.9989 310.0177 -49036.0506 -26923.7844 311.0634 -166.5055 -145.4261 311516.1326 6.0621 6.4638 PRESSURE: 47437000 -146.655 -99.6493 165.74 -99.6493 99.2514 215.757 165.74 215.757 375.737 GPRESSURE: 47437000 -145.899 -294.829 99.1016 -91.243 130.871 166.852 2.61721 212.309 412.829 PRESSAVG: 47437000 22.9322 -32.8101 -60.9331 -32.8101 -18.828 33.4747 -60.9331 33.4747 32.4659 GPRESSAVG: 47437000 24.1869 -32.6699 -60.6415 -33.9924 -19.7952 33.0025 -61.4792 33.7424 31.1621 TIMING: 47437000 CPU: 56174, 0.00900019/step Wall: 56174, 0.00900019/step, 6.40764 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47437000 1884.6045 10396.0470 6939.0790 78.4621 -67821.3533 -431.8599 0.0000 0.0000 21904.9959 -27050.0248 309.5506 -48955.0206 -26878.6791 311.3082 109.4447 132.6006 312374.3969 12.1900 11.8513 LDB: ============= START OF LOAD BALANCING ============== 56178.7 LDB: ============== END OF LOAD BALANCING =============== 56178.7 LDB: =============== DONE WITH MIGRATION ================ 56178.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56179 LDB: Largest compute 280 load 0.044122 is 14.8% of average load 0.299082 LDB: Average compute 0.011321 is 3.8% of average load 0.299082 LDB: TIME 56179 LOAD: AVG 0.299082 MAX 0.319925 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56179 LOAD: AVG 0.299082 MAX 0.319925 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56179 LOAD: AVG 0.299082 MAX 0.316568 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56179 LDB: =============== DONE WITH MIGRATION ================ 56179 Info: useSync: 1 useProxySync: 0 PRESSURE: 47437500 -280.486 145.348 -320.876 145.348 -320.255 -429.318 -320.876 -429.318 -456.414 GPRESSURE: 47437500 -245.414 134.348 -376.891 -65.3214 -183.996 -585.533 -294.426 -368.954 -537.697 PRESSAVG: 47437500 27.606 -0.222073 -2.08401 -0.222073 9.70778 -95.2695 -2.08401 -95.2695 -1.34578 GPRESSAVG: 47437500 27.3878 -0.810398 -2.78053 -0.620996 10.3659 -92.7614 -4.04653 -96.8245 -0.482846 TIMING: 47437500 CPU: 56178.5, 0.00897571/step Wall: 56178.5, 0.00897571/step, 6.38896 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47437500 1913.6190 10323.1566 6856.7566 89.4137 -67844.8475 -583.0340 0.0000 0.0000 22050.2144 -27194.7211 311.6027 -49244.9355 -27023.9033 309.9922 -352.3850 -322.3687 312633.2404 11.9893 12.4236 PRESSURE: 47438000 -172.249 105.877 147.532 105.877 -660.846 260.029 147.532 260.029 -1364.66 GPRESSURE: 47438000 -336.899 132.108 191.446 166.069 -508.487 149.237 -19.1187 125.35 -1284.09 PRESSAVG: 47438000 -4.19917 -12.552 -10.4968 -12.552 28.66 -46.5447 -10.4968 -46.5447 13.1781 GPRESSAVG: 47438000 -4.39232 -12.5794 -7.57752 -13.0818 27.6846 -44.9932 -11.2554 -47.318 14.0822 TIMING: 47438000 CPU: 56183, 0.00890677/step Wall: 56183, 0.00890678/step, 6.33866 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47438000 1924.9532 10272.4008 6875.5245 76.8308 -67738.4949 -732.7302 0.0000 0.0000 21946.4311 -27375.0848 310.1361 -49321.5159 -27208.8932 309.6421 -732.5855 -709.8238 312396.4161 12.5463 12.4581 PRESSURE: 47438500 -51.2939 -250.44 -221.873 -250.44 -113.055 -202.055 -221.873 -202.055 321.487 GPRESSURE: 47438500 -53.3011 -227.29 -72.9568 -236.744 -55.3643 -291.997 -460.712 -35.6626 293.575 PRESSAVG: 47438500 8.45612 -40.2225 16.3083 -40.2225 41.3252 18.4336 16.3083 18.4336 -18.7246 GPRESSAVG: 47438500 9.1932 -38.9563 16.9439 -41.334 41.0339 17.7641 13.6092 19.7534 -18.4113 TIMING: 47438500 CPU: 56187.4, 0.0089053/step Wall: 56187.4, 0.0089053/step, 6.33637 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47438500 1851.2158 10359.4356 6903.2043 84.8133 -67779.3267 -534.0526 0.0000 0.0000 21843.0200 -27271.6902 308.6747 -49114.7102 -27107.9007 310.5176 52.3793 61.6365 310343.6751 10.3522 10.6053 LDB: ============= START OF LOAD BALANCING ============== 56193 LDB: ============== END OF LOAD BALANCING =============== 56193 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56193 LDB: ============= START OF LOAD BALANCING ============== 56193.3 LDB: Largest compute 280 load 0.040656 is 13.5% of average load 0.301893 LDB: Average compute 0.011397 is 3.8% of average load 0.301893 LDB: TIME 56193.3 LOAD: AVG 0.301893 MAX 0.327029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56193.3 LOAD: AVG 0.301893 MAX 0.327029 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56193.3 LOAD: AVG 0.301893 MAX 0.318755 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56193.3 LDB: =============== DONE WITH MIGRATION ================ 56193.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47439000 -322.228 -187.113 -239.024 -187.113 65.3041 -138.911 -239.024 -138.911 -393.957 GPRESSURE: 47439000 -212.559 -197.288 -235.157 19.4366 -136.985 19.0773 -200.081 -206.328 -299.936 PRESSAVG: 47439000 3.19282 -16.9403 -72.8921 -16.9403 11.7526 -24.8632 -72.8921 -24.8632 -6.75754 GPRESSAVG: 47439000 2.2716 -16.7878 -72.7418 -17.71 12.5721 -24.6961 -74.7362 -25.3119 -6.56463 TIMING: 47439000 CPU: 56191.9, 0.00899833/step Wall: 56191.9, 0.00899834/step, 6.40132 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47439000 1867.3406 10241.0965 6901.7677 90.4306 -67463.5340 -806.3467 0.0000 0.0000 21867.7972 -27301.4482 309.0249 -49169.2453 -27129.2824 308.9115 -216.9604 -216.4934 311408.9694 2.7293 2.7597 PRESSURE: 47439500 175.647 146.379 350.749 146.379 -771.364 83.04 350.749 83.04 367.405 GPRESSURE: 47439500 12.1436 50.8176 299.74 119.02 -448.061 67.4296 390.77 73.5123 259.696 PRESSAVG: 47439500 -20.8197 -51.8208 -55.376 -51.8208 35.6839 6.29323 -55.376 6.29323 -28.3592 GPRESSAVG: 47439500 -19.9883 -52.767 -58.2089 -51.2799 35.9882 6.40694 -55.1607 7.35104 -29.0187 TIMING: 47439500 CPU: 56196.4, 0.00892204/step Wall: 56196.4, 0.00892204/step, 6.3458 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47439500 1890.1196 10310.1250 6929.4484 101.3581 -68012.3209 -458.9219 0.0000 0.0000 21947.0252 -27293.1664 310.1445 -49240.1916 -27118.5328 309.3041 -76.1040 -58.7407 310613.8255 -4.4983 -4.3396 PRESSURE: 47440000 467.952 390.26 94.3186 390.26 21.9043 -230.208 94.3186 -230.208 371.209 GPRESSURE: 47440000 366.341 349.643 160.592 371.567 173.868 -72.2247 266.281 -77.5441 420.897 PRESSAVG: 47440000 -34.6883 -29.5364 13.2366 -29.5364 29.1723 40.7438 13.2366 40.7438 -6.19043 GPRESSAVG: 47440000 -34.6453 -25.1251 12.7116 -28.7569 33.4765 39.611 13.0586 39.3849 -8.52696 TIMING: 47440000 CPU: 56200.9, 0.00898766/step Wall: 56200.9, 0.00898766/step, 6.39122 hours remaining, 3762.992188 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: 47440000 1897.2144 10416.7784 6874.1956 81.6334 -67658.8107 -598.8441 0.0000 0.0000 21944.0186 -27043.8144 310.1020 -48987.8329 -26870.8650 310.8824 287.0220 320.3683 312160.1145 -3.9021 -3.2319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47440000 WRITING COORDINATES TO DCD FILE AT STEP 47440000 WRITING COORDINATES TO RESTART FILE AT STEP 47440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47440500 -229.92 138.282 174.402 138.282 392.702 -285.66 174.402 -285.66 -46.9111 GPRESSURE: 47440500 -201.448 150.383 55.4294 205.543 422.531 -192.7 48.0327 -141.063 -99.2355 PRESSAVG: 47440500 9.4491 -35.1482 -24.3599 -35.1482 68.7721 15.2862 -24.3599 15.2862 9.9702 GPRESSAVG: 47440500 8.52644 -36.3935 -26.0226 -34.4132 68.4198 14.0877 -26.8246 14.0426 10.5869 TIMING: 47440500 CPU: 56205.3, 0.00892027/step Wall: 56205.3, 0.00892027/step, 6.34206 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47440500 1843.0485 10239.4886 6920.6587 86.4570 -67415.3013 -791.9747 0.0000 0.0000 22018.2837 -27099.3395 311.1515 -49117.6232 -26926.2058 310.0233 38.6235 40.6156 311190.9797 29.3971 29.1777 LDB: ============= START OF LOAD BALANCING ============== 56207.3 LDB: ============== END OF LOAD BALANCING =============== 56207.3 LDB: =============== DONE WITH MIGRATION ================ 56207.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56207.6 LDB: Largest compute 280 load 0.037848 is 12.6% of average load 0.301288 LDB: Average compute 0.011368 is 3.8% of average load 0.301288 LDB: TIME 56207.6 LOAD: AVG 0.301288 MAX 0.334891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56207.7 LOAD: AVG 0.301288 MAX 0.334891 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56207.7 LOAD: AVG 0.301288 MAX 0.316936 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56207.7 LDB: =============== DONE WITH MIGRATION ================ 56207.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47441000 361.317 -122.635 -42.9084 -122.635 112.292 339.661 -42.9084 339.661 -35.9278 GPRESSURE: 47441000 223.899 -103.44 -186.548 -176.002 244.297 295.051 -138.987 237.661 11.0835 PRESSAVG: 47441000 -6.40598 8.82314 -56.518 8.82314 -93.2813 -33.4584 -56.518 -33.4584 -1.90252 GPRESSAVG: 47441000 -5.20179 9.90865 -54.4401 10.9354 -93.1082 -33.0158 -56.0759 -34.1392 -2.9539 TIMING: 47441000 CPU: 56209.8, 0.00894003/step Wall: 56209.8, 0.00894004/step, 6.35488 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47441000 1830.7793 10201.0630 6825.9236 88.2070 -67896.7741 -387.4164 0.0000 0.0000 22204.2288 -27133.9887 313.7792 -49338.2176 -26957.0792 310.3654 145.8940 159.7600 312287.6088 -33.8633 -33.7546 PRESSURE: 47441500 175.904 42.5136 133.027 42.5136 349.353 -94.2085 133.027 -94.2085 329.793 GPRESSURE: 47441500 345.7 -29.6605 -78.6398 -5.83275 353.391 17.5432 291.628 31.3742 214.4 PRESSAVG: 47441500 -12.6346 -80.7265 4.69624 -80.7265 25.0767 -17.7645 4.69624 -17.7645 -14.0279 GPRESSAVG: 47441500 -12.7182 -80.5129 5.2722 -81.8182 26.7065 -20.9122 6.1894 -15.544 -14.2903 TIMING: 47441500 CPU: 56214.3, 0.00895759/step Wall: 56214.3, 0.00895759/step, 6.36611 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47441500 1757.2791 10313.9812 6908.8891 82.5263 -67415.2366 -730.6297 0.0000 0.0000 22051.5038 -27031.6868 311.6209 -49083.1906 -26856.7598 310.6770 285.0170 304.4974 312638.5941 -0.5286 -0.1007 PRESSURE: 47442000 -891.421 -65.5393 -99.3898 -65.5393 -806.876 -195.4 -99.3898 -195.4 -1124 GPRESSURE: 47442000 -1019.99 -48.5629 -214.172 -206.832 -722.141 -231.108 -95.8834 -275.883 -1107.7 PRESSAVG: 47442000 12.8491 11.3541 -21.46 11.3541 -23.3299 15.7314 -21.46 15.7314 17.8762 GPRESSAVG: 47442000 11.5601 12.0655 -21.2032 11.8376 -22.2463 14.2782 -25.4451 16.2074 18.6668 TIMING: 47442000 CPU: 56218.8, 0.00899187/step Wall: 56218.8, 0.00899187/step, 6.38923 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47442000 1867.5401 10504.2663 6911.1094 94.0522 -67384.3673 -855.9144 0.0000 0.0000 21957.6061 -26905.7077 310.2940 -48863.3138 -26735.3402 310.9178 -940.7641 -949.9440 313043.2020 2.4652 2.6602 LDB: ============= START OF LOAD BALANCING ============== 56221.6 LDB: ============== END OF LOAD BALANCING =============== 56221.6 LDB: =============== DONE WITH MIGRATION ================ 56221.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56222 LDB: Largest compute 114 load 0.039100 is 13.0% of average load 0.300069 LDB: Average compute 0.011335 is 3.8% of average load 0.300069 LDB: TIME 56222 LOAD: AVG 0.300069 MAX 0.320517 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56222 LOAD: AVG 0.300069 MAX 0.320517 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56222 LOAD: AVG 0.300069 MAX 0.318005 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56222 LDB: =============== DONE WITH MIGRATION ================ 56222 Info: useSync: 1 useProxySync: 0 PRESSURE: 47442500 -116.966 -239.799 -223.226 -239.799 -31.615 77.9578 -223.226 77.9578 205.451 GPRESSURE: 47442500 -59.5776 -181.774 -285.772 -53.3403 44.2232 -100.939 -303.628 -50.6575 137.01 PRESSAVG: 47442500 22.2108 -22.7496 -12.4343 -22.7496 -60.3456 -1.53095 -12.4343 -1.53095 -10.3052 GPRESSAVG: 47442500 22.5575 -22.8978 -11.6149 -21.7791 -60.0848 -0.335257 -11.4858 -3.43104 -10.2748 TIMING: 47442500 CPU: 56223.3, 0.00893529/step Wall: 56223.3, 0.00893529/step, 6.34778 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47442500 1931.3281 10467.7861 6861.7078 75.2899 -67664.7782 -620.8248 0.0000 0.0000 21927.9447 -27021.5464 309.8749 -48949.4911 -26865.4196 311.1042 18.9567 40.5520 311049.1101 -16.1467 -15.9340 PRESSURE: 47443000 82.013 -225.789 483.205 -225.789 777.43 93.563 483.205 93.563 380.292 GPRESSURE: 47443000 169.244 -268.481 512.964 -251.713 798.431 106.619 463.191 -173.482 332.206 PRESSAVG: 47443000 -5.45255 -4.16343 8.67743 -4.16343 76.9188 -24.9457 8.67743 -24.9457 -33.8013 GPRESSAVG: 47443000 -5.19863 -4.0665 7.95787 -4.66948 78.8992 -24.6572 8.88106 -26.1481 -34.4547 TIMING: 47443000 CPU: 56227.7, 0.00893769/step Wall: 56227.7, 0.00893769/step, 6.34824 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47443000 1905.8675 10330.0165 6840.7505 82.8045 -67728.1492 -545.5048 0.0000 0.0000 22001.7373 -27112.4777 310.9177 -49114.2150 -26935.4616 310.7078 413.2448 433.2937 310540.0011 12.5550 13.0819 PRESSURE: 47443500 312.364 348.514 161.79 348.514 292.216 26.7877 161.79 26.7877 455.174 GPRESSURE: 47443500 386.101 278.234 236.704 219.219 303.374 -6.01888 140.744 143.515 368.146 PRESSAVG: 47443500 22.6152 54.1727 -9.20109 54.1727 -12.3864 -8.96693 -9.20109 -8.96693 16.7034 GPRESSAVG: 47443500 19.6595 52.5418 -7.86142 57.2373 -12.2891 -9.08133 -8.05227 -8.70099 14.5851 TIMING: 47443500 CPU: 56232.2, 0.00888551/step Wall: 56232.2, 0.00888551/step, 6.30995 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47443500 1883.8552 10353.7210 6836.2457 81.3994 -67903.6514 -404.9412 0.0000 0.0000 22107.8957 -27045.4755 312.4178 -49153.3712 -26863.9260 310.9752 353.2515 352.5406 310965.0667 8.9774 7.3185 LDB: ============= START OF LOAD BALANCING ============== 56235.9 LDB: ============== END OF LOAD BALANCING =============== 56235.9 LDB: =============== DONE WITH MIGRATION ================ 56235.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56236.2 LDB: Largest compute 280 load 0.038610 is 12.8% of average load 0.302075 LDB: Average compute 0.011429 is 3.8% of average load 0.302075 LDB: TIME 56236.2 LOAD: AVG 0.302075 MAX 0.321315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56236.2 LOAD: AVG 0.302075 MAX 0.321315 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56236.2 LOAD: AVG 0.302075 MAX 0.320047 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56236.3 LDB: =============== DONE WITH MIGRATION ================ 56236.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47444000 99.6658 539.115 -43.5435 539.115 -598.176 -120.755 -43.5435 -120.755 159.054 GPRESSURE: 47444000 94.0821 506.255 -96.4952 549.877 -456.05 -208.614 81.485 49.4016 101.936 PRESSAVG: 47444000 63.3228 76.0862 -38.5694 76.0862 7.07357 -44.6633 -38.5694 -44.6633 -3.04723 GPRESSAVG: 47444000 63.726 75.3068 -37.2394 74.9245 6.91633 -45.2488 -39.4048 -44.315 -3.88676 TIMING: 47444000 CPU: 56236.6, 0.00892635/step Wall: 56236.6, 0.00892635/step, 6.33771 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47444000 1894.1770 10351.3131 6868.6216 81.6185 -67670.0229 -524.3564 0.0000 0.0000 21904.5662 -27094.0829 309.5445 -48998.6490 -26932.1603 310.9525 -113.1520 -86.6774 310894.7893 22.4497 22.2518 PRESSURE: 47444500 237.443 156.154 183.443 156.154 494.878 -519.027 183.443 -519.027 -274.864 GPRESSURE: 47444500 216.359 7.79153 324.733 -40.2448 560.433 -436.748 1.02169 -337.074 -264.926 PRESSAVG: 47444500 -12.4728 64.1672 58.7487 64.1672 -20.4505 -35.0512 58.7487 -35.0512 2.65631 GPRESSAVG: 47444500 -11.7818 66.507 57.8275 66.412 -22.0943 -34.0651 57.3539 -36.5642 3.44129 TIMING: 47444500 CPU: 56241.1, 0.00890389/step Wall: 56241.1, 0.00890389/step, 6.32053 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47444500 1825.4829 10374.3484 6891.8802 92.0748 -67672.0583 -630.0945 0.0000 0.0000 21976.8389 -27141.5277 310.5658 -49118.3666 -26971.8830 311.4323 152.4853 170.6221 310937.2531 -10.0890 -10.1449 PRESSURE: 47445000 -140.837 -65.09 -147.973 -65.09 -490.496 218.841 -147.973 218.841 664.644 GPRESSURE: 47445000 -115.225 -2.34986 -211.455 205.064 -378.327 250.694 -70.5117 190.873 630.56 PRESSAVG: 47445000 -6.2463 54.2377 -12.8159 54.2377 0.561327 -33.5164 -12.8159 -33.5164 3.74979 GPRESSAVG: 47445000 -8.64779 53.852 -12.0332 55.4492 0.440955 -32.599 -13.6783 -33.7428 5.09368 TIMING: 47445000 CPU: 56245.5, 0.00887892/step Wall: 56245.5, 0.00887892/step, 6.30157 hours remaining, 3762.992188 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: 47445000 1877.6964 10420.7426 6870.5263 86.5993 -67542.3805 -797.0043 0.0000 0.0000 21937.6572 -27146.1630 310.0121 -49083.8202 -26972.9511 310.9379 11.1036 45.6694 311078.2775 -0.6451 -1.0377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47445000 WRITING COORDINATES TO DCD FILE AT STEP 47445000 WRITING COORDINATES TO RESTART FILE AT STEP 47445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47445000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 56250.1 LDB: ============== END OF LOAD BALANCING =============== 56250.2 LDB: =============== DONE WITH MIGRATION ================ 56250.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56250.5 LDB: Largest compute 2556 load 0.043445 is 14.5% of average load 0.300347 LDB: Average compute 0.011328 is 3.8% of average load 0.300347 LDB: TIME 56250.5 LOAD: AVG 0.300347 MAX 0.326103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56250.5 LOAD: AVG 0.300347 MAX 0.326103 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56250.5 LOAD: AVG 0.300347 MAX 0.318269 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56250.5 LDB: =============== DONE WITH MIGRATION ================ 56250.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47445500 393.909 21.4483 -382.147 21.4483 -244.065 -16.3451 -382.147 -16.3451 298.943 GPRESSURE: 47445500 385.646 -38.3344 -369.766 73.6833 -69.8328 83.1951 -360.39 -81.6915 158.317 PRESSAVG: 47445500 64.3493 63.9117 23.6075 63.9117 -50.7685 -43.9396 23.6075 -43.9396 -2.67779 GPRESSAVG: 47445500 65.0534 62.9214 23.8005 60.5315 -51.9584 -44.8668 22.183 -42.5844 -3.78603 TIMING: 47445500 CPU: 56250, 0.00895402/step Wall: 56250, 0.00895402/step, 6.35362 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47445500 1832.2107 10280.2847 6905.2739 83.8436 -67845.4246 -435.0166 0.0000 0.0000 22105.4154 -27073.4130 312.3828 -49178.8284 -26898.8975 310.7096 149.5957 158.0433 311090.6702 3.6343 3.1030 PRESSURE: 47446000 57.6089 83.4546 30.9893 83.4546 -494.935 -27.7344 30.9893 -27.7344 463.821 GPRESSURE: 47446000 26.5611 67.6485 64.5996 25.1476 -247.345 -188.654 -54.3137 3.55736 335.075 PRESSAVG: 47446000 -30.4248 41.687 -25.1938 41.687 -20.0819 28.1443 -25.1938 28.1443 1.16662 GPRESSAVG: 47446000 -30.2439 42.7658 -25.1852 40.9974 -19.2723 30.3808 -21.5365 27.3255 2.11746 TIMING: 47446000 CPU: 56254.5, 0.00891255/step Wall: 56254.5, 0.00891255/step, 6.32296 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47446000 1849.4510 10393.1912 6872.2831 68.1940 -67563.8706 -533.8458 0.0000 0.0000 21954.9517 -26959.6454 310.2565 -48914.5970 -26795.6519 310.5786 8.8314 38.0969 311802.5914 -16.4467 -15.7996 PRESSURE: 47446500 401.552 46.4804 395.744 46.4804 -293.664 -243.457 395.744 -243.457 -89.7715 GPRESSURE: 47446500 151.465 -22.9736 308.108 -39.7657 -165.663 -199.552 236.959 -262.526 57.5598 PRESSAVG: 47446500 -3.18931 4.4161 21.4898 4.4161 29.8307 -83.8269 21.4898 -83.8269 1.80817 GPRESSAVG: 47446500 -1.54165 5.42565 23.3456 4.28882 29.0217 -85.8565 19.7348 -82.4379 2.95359 TIMING: 47446500 CPU: 56258.9, 0.00896777/step Wall: 56258.9, 0.00896777/step, 6.36089 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47446500 1815.1497 10343.9423 6864.5240 78.6706 -67709.4392 -635.2152 0.0000 0.0000 22070.1281 -27172.2396 311.8841 -49242.3678 -26996.7850 310.5663 6.0386 14.4538 309845.7320 9.4832 10.1446 LDB: ============= START OF LOAD BALANCING ============== 56264.5 LDB: ============== END OF LOAD BALANCING =============== 56264.5 LDB: =============== DONE WITH MIGRATION ================ 56264.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56264.8 LDB: Largest compute 280 load 0.038420 is 12.7% of average load 0.301660 LDB: Average compute 0.011378 is 3.8% of average load 0.301660 LDB: TIME 56264.9 LOAD: AVG 0.30166 MAX 0.337721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56264.9 LOAD: AVG 0.30166 MAX 0.337721 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56264.9 LOAD: AVG 0.30166 MAX 0.319311 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56264.9 LDB: =============== DONE WITH MIGRATION ================ 56264.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47447000 -188.933 -35.4442 176.596 -35.4442 470.955 -112.998 176.596 -112.998 467.442 GPRESSURE: 47447000 -191.908 -89.7526 50.5428 -50.6903 397.954 5.87932 160.439 -39.4097 550.571 PRESSAVG: 47447000 1.56897 4.59033 -27.0158 4.59033 33.9266 49.5209 -27.0158 49.5209 25.4671 GPRESSAVG: 47447000 0.220638 2.96899 -29.0256 4.83172 34.9134 50.4882 -25.0087 49.1959 24.4459 TIMING: 47447000 CPU: 56263.5, 0.00903103/step Wall: 56263.5, 0.00903103/step, 6.4045 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47447000 1851.6003 10346.9905 6907.5315 87.6700 -67747.3878 -583.9435 0.0000 0.0000 21825.4571 -27312.0819 308.4266 -49137.5390 -27143.4443 310.6061 249.8217 252.2058 310655.5243 20.3209 19.8600 PRESSURE: 47447500 312.093 445.2 -464.69 445.2 -240.004 -193.028 -464.69 -193.028 434.601 GPRESSURE: 47447500 321.444 419.072 -378.676 457.037 -102.811 -161.606 -345.118 -243.678 360.333 PRESSAVG: 47447500 -42.2729 31.4833 14.5398 31.4833 49.7035 -62.583 14.5398 -62.583 0.579447 GPRESSAVG: 47447500 -42.6652 35.3381 12.937 31.5879 49.2646 -62.3416 12.5305 -63.9636 -1.07657 TIMING: 47447500 CPU: 56267.9, 0.00898072/step Wall: 56267.9, 0.00898072/step, 6.36758 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47447500 1894.7638 10308.4832 6979.1853 88.5070 -67697.9689 -723.3439 0.0000 0.0000 21817.9883 -27332.3852 308.3210 -49150.3735 -27164.6522 309.6595 168.8967 192.9888 309877.9359 2.6700 1.8409 PRESSURE: 47448000 -617.427 171.197 -16.4759 171.197 74.3806 234.546 -16.4759 234.546 -647.291 GPRESSURE: 47448000 -492.06 -10.6075 108.908 195.982 28.4927 274.844 -78.0714 404.64 -633.694 PRESSAVG: 47448000 -32.9342 -13.3285 59.6195 -13.3285 1.80797 1.50026 59.6195 1.50026 17.4346 GPRESSAVG: 47448000 -31.341 -16.1929 59.9535 -12.5461 2.16886 2.15146 57.1841 0.993801 16.5111 TIMING: 47448000 CPU: 56272.4, 0.00897311/step Wall: 56272.4, 0.00897311/step, 6.36094 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47448000 1917.6920 10405.9386 6902.3512 95.8684 -67973.7621 -407.3944 0.0000 0.0000 21766.7873 -27292.5189 307.5975 -49059.3062 -27127.8040 310.9882 -396.7790 -365.7537 311245.9381 -4.5639 -4.2203 PRESSURE: 47448500 65.3985 -371.932 376.936 -371.932 121.054 -249.824 376.936 -249.824 9.41963 GPRESSURE: 47448500 -5.46568 -412.629 339.665 -304.488 286.432 -108.202 285.281 -316.357 -43.6723 PRESSAVG: 47448500 -40.7821 -21.8906 32.5785 -21.8906 80.1835 43.5502 32.5785 43.5502 16.8467 GPRESSAVG: 47448500 -40.2934 -21.0609 31.0167 -20.723 81.1099 43.5563 33.5265 42.475 17.6355 TIMING: 47448500 CPU: 56276.9, 0.00897176/step Wall: 56276.9, 0.00897176/step, 6.35874 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47448500 1839.1214 10409.2966 6890.9462 76.6908 -67911.3734 -523.8708 0.0000 0.0000 22135.1775 -27084.0116 312.8034 -49219.1890 -26914.3997 310.1882 65.2905 79.0980 310856.0032 18.7494 19.4840 LDB: ============= START OF LOAD BALANCING ============== 56278.9 LDB: ============== END OF LOAD BALANCING =============== 56278.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56278.9 LDB: ============= START OF LOAD BALANCING ============== 56279.2 LDB: Largest compute 121 load 0.036783 is 12.2% of average load 0.300318 LDB: Average compute 0.011347 is 3.8% of average load 0.300318 LDB: TIME 56279.2 LOAD: AVG 0.300318 MAX 0.320582 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56279.2 LOAD: AVG 0.300318 MAX 0.320582 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56279.2 LOAD: AVG 0.300318 MAX 0.318068 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56279.2 LDB: =============== DONE WITH MIGRATION ================ 56279.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47449000 -109.021 -25.0385 181.097 -25.0385 16.4753 -325.439 181.097 -325.439 -122.569 GPRESSURE: 47449000 -257.144 86.0612 240.622 -158.032 75.6389 -384.547 176.493 -422.198 51.536 PRESSAVG: 47449000 -25.177 -8.1645 37.4532 -8.1645 74.3308 -22.3793 37.4532 -22.3793 -2.5546 GPRESSAVG: 47449000 -26.9886 -8.10022 38.3125 -11.6116 75.2348 -23.0956 38.24 -19.8731 -2.48923 TIMING: 47449000 CPU: 56281.4, 0.00898618/step Wall: 56281.4, 0.00898618/step, 6.36771 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47449000 1827.1513 10258.1511 6868.4524 75.3262 -67885.5351 -493.5124 0.0000 0.0000 22083.2392 -27266.7272 312.0694 -49349.9664 -27090.6272 310.2980 -71.7049 -43.3231 312046.0340 15.5331 15.2523 PRESSURE: 47449500 -216.68 -97.0653 -334.284 -97.0653 -610.603 -262.464 -334.284 -262.464 -561.104 GPRESSURE: 47449500 -348.81 -8.4446 -422.933 -44.8931 -446.843 -76.611 -184.742 -176.762 -509.86 PRESSAVG: 47449500 24.3854 2.16675 -12.4341 2.16675 -7.88504 6.40072 -12.4341 6.40072 9.53102 GPRESSAVG: 47449500 24.8466 3.02757 -13.5929 4.53337 -8.3604 5.5998 -12.3682 8.46677 10.6141 TIMING: 47449500 CPU: 56285.9, 0.00888935/step Wall: 56285.9, 0.00888935/step, 6.29786 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47449500 1895.4124 10417.7979 6884.4360 77.3474 -67794.7605 -551.1690 0.0000 0.0000 22080.6369 -26990.2989 312.0326 -49070.9359 -26812.9774 310.8528 -462.7953 -435.1710 312054.0954 8.6771 9.0334 WRITING COORDINATES TO DCD FILE AT STEP 47450000 WRITING COORDINATES TO RESTART FILE AT STEP 47450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47450000 -78.7439 291.987 -299.453 291.987 -38.1426 66.594 -299.453 66.594 167.96 GPRESSURE: 47450000 28.5781 88.7665 -144.424 333.883 -120.868 95.6481 -385.142 99.8922 206.09 PRESSAVG: 47450000 30.2349 -0.780202 33.3894 -0.780202 -13.5433 -40.8964 33.3894 -40.8964 17.5217 GPRESSAVG: 47450000 30.1814 -1.75483 34.5843 -1.30178 -12.0978 -41.2093 30.9115 -40.728 18.2826 TIMING: 47450000 CPU: 56290.4, 0.00918337/step Wall: 56290.4, 0.00918337/step, 6.50489 hours remaining, 3762.992188 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: 47450000 1923.1095 10328.2141 6878.2469 87.9161 -67632.3392 -685.9744 0.0000 0.0000 22141.6407 -26959.1864 312.8947 -49100.8271 -26786.7453 309.8678 17.0246 37.9332 310772.3957 11.4045 12.1221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47450000 LDB: ============= START OF LOAD BALANCING ============== 56293.3 LDB: ============== END OF LOAD BALANCING =============== 56293.3 LDB: =============== DONE WITH MIGRATION ================ 56293.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56293.6 LDB: Largest compute 112 load 0.039151 is 13.0% of average load 0.300961 LDB: Average compute 0.011377 is 3.8% of average load 0.300961 LDB: TIME 56293.6 LOAD: AVG 0.300961 MAX 0.322424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56293.6 LOAD: AVG 0.300961 MAX 0.322424 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56293.6 LOAD: AVG 0.300961 MAX 0.319002 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56293.6 LDB: =============== DONE WITH MIGRATION ================ 56293.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47450500 -374.4 -97.7844 185.1 -97.7844 -355.685 -349.959 185.1 -349.959 68.3523 GPRESSURE: 47450500 -322.421 -60.1301 226.083 -97.1071 -339.797 -357.636 3.13896 -135.171 5.24331 PRESSAVG: 47450500 -42.1052 20.8923 35.3514 20.8923 21.4255 0.931798 35.3514 0.931798 13.2584 GPRESSAVG: 47450500 -42.9876 21.6888 33.5357 19.1443 21.3723 0.906174 34.4299 -0.968832 14.4519 TIMING: 47450500 CPU: 56294.9, 0.00889532/step Wall: 56294.9, 0.00889532/step, 6.29962 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47450500 1884.7472 10364.9743 6921.9779 87.7420 -67843.0116 -522.3792 0.0000 0.0000 21930.0801 -27175.8693 309.9050 -49105.9494 -26996.9009 310.3262 -220.5775 -218.9918 312314.9642 -2.4738 -2.3878 PRESSURE: 47451000 -402.329 0.897997 72.4712 0.897997 230.664 -238.194 72.4712 -238.194 58.4483 GPRESSURE: 47451000 -136.407 71.8579 130.099 10.0868 54.3355 -291.971 72.9747 51.0091 67.7923 PRESSAVG: 47451000 45.5423 15.6834 67.8341 15.6834 5.925 26.339 67.8341 26.339 16.6849 GPRESSAVG: 47451000 44.574 15.0849 68.3294 16.768 6.06227 26.2341 68.8256 27.7933 17.6222 TIMING: 47451000 CPU: 56299.3, 0.00886633/step Wall: 56299.3, 0.00886633/step, 6.27786 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47451000 1837.0556 10280.2871 6873.9988 86.4941 -67552.8962 -621.7926 0.0000 0.0000 21991.0248 -27105.8285 310.7663 -49096.8532 -26944.6789 310.3130 -37.7392 -4.7596 311265.3742 22.7174 22.7528 PRESSURE: 47451500 -95.7339 -133.123 261.025 -133.123 90.8218 14.3496 261.025 14.3496 -106.83 GPRESSURE: 47451500 -115.172 -94.9268 149.418 -6.91242 170.796 170.153 229.586 11.2357 -119.413 PRESSAVG: 47451500 61.3258 14.3506 44.7364 14.3506 -51.1887 3.59104 44.7364 3.59104 -10.9136 GPRESSAVG: 47451500 60.7084 17.8323 45.6521 15.315 -50.8449 3.4809 43.6698 3.03662 -12.9582 TIMING: 47451500 CPU: 56303.8, 0.00891085/step Wall: 56303.8, 0.00891085/step, 6.30814 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47451500 1872.3921 10415.7178 6921.0763 64.1257 -67630.3603 -690.8356 0.0000 0.0000 21913.3799 -27134.5042 309.6690 -49047.8841 -26964.5748 310.6774 -37.2473 -21.2632 310778.7540 -0.2588 -1.0316 LDB: ============= START OF LOAD BALANCING ============== 56307.5 LDB: ============== END OF LOAD BALANCING =============== 56307.5 LDB: =============== DONE WITH MIGRATION ================ 56307.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56307.9 LDB: Largest compute 280 load 0.037988 is 12.6% of average load 0.301373 LDB: Average compute 0.011367 is 3.8% of average load 0.301373 LDB: TIME 56307.9 LOAD: AVG 0.301373 MAX 0.325389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56307.9 LOAD: AVG 0.301373 MAX 0.325389 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56307.9 LOAD: AVG 0.301373 MAX 0.31919 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56307.9 LDB: =============== DONE WITH MIGRATION ================ 56307.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47452000 -460.144 -116.685 -26.5693 -116.685 -458.366 113.304 -26.5693 113.304 -29.3057 GPRESSURE: 47452000 -331.025 -61.7745 -310.922 -205.219 -487.778 391.443 10.8141 182.577 -123.524 PRESSAVG: 47452000 -4.46459 -64.4595 20.0886 -64.4595 20.3422 -6.16351 20.0886 -6.16351 6.20846 GPRESSAVG: 47452000 -4.22498 -62.9307 20.3236 -65.799 19.0097 -5.09226 19.0052 -5.39732 3.45101 TIMING: 47452000 CPU: 56308.3, 0.00896778/step Wall: 56308.3, 0.00896778/step, 6.34719 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47452000 1897.5854 10447.3297 6900.5161 78.2077 -67902.8163 -647.3999 0.0000 0.0000 22021.0685 -27205.5087 311.1908 -49226.5773 -27031.0314 310.8896 -315.9386 -314.1090 311009.9455 7.3620 6.0786 PRESSURE: 47452500 -664.48 197.229 196.198 197.229 -656.536 86.0149 196.198 86.0149 -567.756 GPRESSURE: 47452500 -544.8 191.582 287.445 100.965 -779.229 14.1908 -67.0091 200.704 -502.684 PRESSAVG: 47452500 45.0446 -9.57699 -44.3405 -9.57699 -15.4064 49.2354 -44.3405 49.2354 21.8235 GPRESSAVG: 47452500 42.8286 -13.899 -43.4425 -9.21776 -14.6138 48.4827 -45.2687 51.2909 21.072 TIMING: 47452500 CPU: 56312.7, 0.00890106/step Wall: 56312.7, 0.00890106/step, 6.29874 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47452500 1878.0267 10390.4881 6913.8570 99.1988 -67656.4678 -770.4609 0.0000 0.0000 22094.2078 -27051.1503 312.2244 -49145.3580 -26877.0358 311.3598 -629.5906 -608.9044 309648.2789 17.1539 16.4290 PRESSURE: 47453000 -924.846 -97.4741 90.6143 -97.4741 122.92 144.288 90.6143 144.288 -580.529 GPRESSURE: 47453000 -911.917 -69.8973 54.7892 -185.118 173.053 216.607 -70.3451 145.71 -578.154 PRESSAVG: 47453000 58.1855 11.2173 13.5946 11.2173 -7.09219 -28.7916 13.5946 -28.7916 -15.3815 GPRESSAVG: 47453000 57.1247 13.0528 13.3898 9.75439 -6.56912 -27.1293 12.3146 -30.9597 -14.7455 TIMING: 47453000 CPU: 56317.2, 0.00896483/step Wall: 56317.2, 0.00896483/step, 6.34261 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47453000 1928.1395 10365.6529 6913.1958 88.2479 -67691.0280 -768.9883 0.0000 0.0000 21986.2277 -27178.5525 310.6985 -49164.7802 -27001.0330 310.8588 -460.8184 -439.0059 309649.9765 11.9039 11.9367 LDB: ============= START OF LOAD BALANCING ============== 56321.8 LDB: ============== END OF LOAD BALANCING =============== 56321.8 LDB: =============== DONE WITH MIGRATION ================ 56321.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56322.2 LDB: Largest compute 88 load 0.037931 is 12.6% of average load 0.301930 LDB: Average compute 0.011399 is 3.8% of average load 0.301930 LDB: TIME 56322.2 LOAD: AVG 0.30193 MAX 0.322933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56322.2 LOAD: AVG 0.30193 MAX 0.322933 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56322.2 LOAD: AVG 0.30193 MAX 0.318668 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56322.2 LDB: =============== DONE WITH MIGRATION ================ 56322.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47453500 443.306 -98.8279 -20.1723 -98.8279 85.2069 257.381 -20.1723 257.381 -68.025 GPRESSURE: 47453500 410.64 -121.593 6.77976 -28.6803 -1.15701 229.242 93.4415 299.67 76.0835 PRESSAVG: 47453500 -25.6971 -65.8765 41.0499 -65.8765 27.6947 3.84975 41.0499 3.84975 16.8246 GPRESSAVG: 47453500 -24.7538 -65.3934 40.8473 -64.1402 24.9356 3.28561 42.2915 5.464 16.906 TIMING: 47453500 CPU: 56321.7, 0.00900419/step Wall: 56321.7, 0.00900419/step, 6.36922 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47453500 1879.1039 10476.4052 6870.6691 77.6366 -68037.3920 -442.9565 0.0000 0.0000 21926.2876 -27250.2461 309.8514 -49176.5337 -27083.3346 310.9833 153.4959 161.8554 310527.8873 6.2740 5.6959 PRESSURE: 47454000 725.123 -50.2369 62.0038 -50.2369 338.338 -301.647 62.0038 -301.647 -224.156 GPRESSURE: 47454000 623.739 -17.8902 -9.4546 43.5184 529.368 -268.575 -65.3861 -285.72 -224.727 PRESSAVG: 47454000 6.39641 -2.48995 6.98786 -2.48995 41.2133 -46.9932 6.98786 -46.9932 -3.055 GPRESSAVG: 47454000 6.3258 -2.21289 6.31243 -3.10376 42.2537 -48.5331 5.76448 -45.9612 -2.90193 TIMING: 47454000 CPU: 56326.2, 0.00896375/step Wall: 56326.2, 0.00896375/step, 6.33936 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47454000 1822.4423 10385.2095 6882.2804 85.4943 -67895.0307 -537.2789 0.0000 0.0000 22058.7881 -27198.0951 311.7239 -49256.8832 -27031.5126 310.3953 279.7684 309.4600 310088.6182 14.8516 15.2259 PRESSURE: 47454500 -346.535 9.94976 -107.06 9.94976 -206.657 66.3509 -107.06 66.3509 167.974 GPRESSURE: 47454500 -228.975 -35.6009 -42.9085 -109.605 -220.532 49.1452 -103.864 1.70314 101.652 PRESSAVG: 47454500 20.5715 25.811 -11.6445 25.811 10.74 4.44236 -11.6445 4.44236 -7.32164 GPRESSAVG: 47454500 23.0979 26.7197 -10.5272 26.0146 11.2626 4.48892 -12.9607 4.01928 -10.0617 TIMING: 47454500 CPU: 56330.6, 0.00893678/step Wall: 56330.6, 0.00893678/step, 6.31905 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47454500 1882.8896 10401.5793 6881.7599 85.4423 -67849.5007 -678.8761 0.0000 0.0000 22118.9049 -27157.8008 312.5734 -49276.7057 -26978.1651 311.3770 -128.4064 -115.9518 310277.5952 7.9966 8.0996 LDB: ============= START OF LOAD BALANCING ============== 56336.2 LDB: ============== END OF LOAD BALANCING =============== 56336.2 LDB: =============== DONE WITH MIGRATION ================ 56336.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56336.5 LDB: Largest compute 280 load 0.038937 is 12.9% of average load 0.301236 LDB: Average compute 0.011370 is 3.8% of average load 0.301236 LDB: TIME 56336.5 LOAD: AVG 0.301236 MAX 0.322863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56336.5 LOAD: AVG 0.301236 MAX 0.322863 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56336.5 LOAD: AVG 0.301236 MAX 0.31927 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56336.5 LDB: =============== DONE WITH MIGRATION ================ 56336.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47455000 WRITING COORDINATES TO RESTART FILE AT STEP 47455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47455000 -94.9982 -52.874 244.109 -52.874 -59.2492 220.477 244.109 220.477 -63.1324 GPRESSURE: 47455000 -221.969 -161.02 129.996 -164.6 85.9701 162.156 287.658 61.5886 -45.5136 PRESSAVG: 47455000 -61.2701 43.4833 40.1702 43.4833 65.9341 25.6426 40.1702 25.6426 -18.1588 GPRESSAVG: 47455000 -61.8877 44.3057 39.8255 41.7153 64.9204 26.2755 40.5048 27.0064 -18.2847 TIMING: 47455000 CPU: 56335.2, 0.00901192/step Wall: 56335.2, 0.00901192/step, 6.37093 hours remaining, 3762.992188 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: 47455000 1931.6810 10600.1527 6841.1925 77.6457 -67808.0174 -639.2661 0.0000 0.0000 22002.8349 -26993.7767 310.9332 -48996.6116 -26823.9003 310.7936 -72.4599 -60.5041 310275.9140 -4.4983 -5.0840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47455000 PRESSURE: 47455500 184.023 -208.982 418.875 -208.982 -351.308 221.637 418.875 221.637 433.664 GPRESSURE: 47455500 138.105 -119.119 336.732 -272.529 -203.535 170.856 441.406 115.128 379.511 PRESSAVG: 47455500 10.0603 40.4465 60.4919 40.4465 -7.9365 -76.4711 60.4919 -76.4711 28.7452 GPRESSAVG: 47455500 8.40825 40.7228 59.8739 40.4811 -6.59344 -75.6566 60.5784 -78.6348 28.5152 TIMING: 47455500 CPU: 56339.6, 0.00895697/step Wall: 56339.6, 0.00895697/step, 6.33084 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47455500 1878.7575 10384.1683 6852.0383 80.7579 -68041.0031 -345.2705 0.0000 0.0000 22099.6720 -27090.8796 312.3016 -49190.5516 -26917.8215 311.7932 88.7930 104.6935 310193.9259 10.2897 10.1100 PRESSURE: 47456000 -119.217 -106.467 -22.5653 -106.467 356.738 -295.468 -22.5653 -295.468 128.74 GPRESSURE: 47456000 5.96627 -166.989 -95.8324 -242.584 212.798 -232.966 68.7274 -363.148 260.761 PRESSAVG: 47456000 -6.55502 -8.02311 93.7018 -8.02311 11.5507 -24.8871 93.7018 -24.8871 16.5492 GPRESSAVG: 47456000 -5.46431 -7.8788 93.5096 -7.92261 11.7427 -24.9427 93.9072 -23.9246 15.2503 TIMING: 47456000 CPU: 56344.1, 0.00901635/step Wall: 56344.1, 0.00901635/step, 6.37155 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47456000 1851.3993 10257.3991 6922.2869 78.7481 -67644.1557 -664.3071 0.0000 0.0000 21851.4655 -27347.1639 308.7941 -49198.6294 -27172.9825 310.3667 122.0870 159.8421 309072.3757 7.1816 7.1762 PRESSURE: 47456500 -259.257 -138.839 16.6419 -138.839 220.6 -403.256 16.6419 -403.256 370.507 GPRESSURE: 47456500 -319.198 -125.657 -4.17963 13.0202 218.803 -437.936 -61.0169 -206.07 442.91 PRESSAVG: 47456500 -71.2135 -10.4346 37.2257 -10.4346 93.3174 -23.6454 37.2257 -23.6454 32.2773 GPRESSAVG: 47456500 -71.4944 -9.71982 34.4633 -9.68931 94.1184 -22.7229 37.8053 -23.5504 31.5662 TIMING: 47456500 CPU: 56348.6, 0.00891649/step Wall: 56348.6, 0.00891648/step, 6.29974 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47456500 1890.6576 10288.1579 6881.3038 82.8437 -68110.2094 -404.5184 0.0000 0.0000 21929.3499 -27442.4150 309.8947 -49371.7649 -27268.4353 309.1680 110.6170 114.1713 309420.4619 18.1270 18.0634 LDB: ============= START OF LOAD BALANCING ============== 56350.5 LDB: ============== END OF LOAD BALANCING =============== 56350.5 LDB: =============== DONE WITH MIGRATION ================ 56350.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56350.9 LDB: Largest compute 280 load 0.039114 is 13.0% of average load 0.301153 LDB: Average compute 0.011391 is 3.8% of average load 0.301153 LDB: TIME 56350.9 LOAD: AVG 0.301153 MAX 0.324466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56350.9 LOAD: AVG 0.301153 MAX 0.324466 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56350.9 LOAD: AVG 0.301153 MAX 0.318493 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56350.9 LDB: =============== DONE WITH MIGRATION ================ 56350.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47457000 -207.184 -70.0158 -16.8926 -70.0158 102.625 202.785 -16.8926 202.785 -176.721 GPRESSURE: 47457000 -251.988 206.756 -52.6622 -120.587 55.9757 56.0316 -108.023 106.38 -32.9758 PRESSAVG: 47457000 0.424247 24.4574 32.6797 24.4574 -12.1324 -30.5477 32.6797 -30.5477 -30.3848 GPRESSAVG: 47457000 -0.950075 22.8917 32.547 24.5446 -14.3194 -30.9902 33.021 -31.3345 -28.8357 TIMING: 47457000 CPU: 56353.1, 0.00904364/step Wall: 56353.1, 0.00904364/step, 6.38833 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47457000 1881.6850 10335.6998 6848.5890 92.1551 -67646.4676 -695.8823 0.0000 0.0000 21917.1498 -27267.0713 309.7223 -49184.2210 -27101.5399 310.1319 -93.7602 -76.3292 310653.3828 -14.0310 -14.7017 PRESSURE: 47457500 25.5171 463.154 -135.3 463.154 129.235 -4.09836 -135.3 -4.09836 230.528 GPRESSURE: 47457500 81.4417 357.29 -9.78245 532.234 153.155 20.31 -168.702 -19.2964 146.912 PRESSAVG: 47457500 17.6765 -54.9328 7.15615 -54.9328 0.821432 71.7972 7.15615 71.7972 -24.3462 GPRESSAVG: 47457500 18.2091 -53.8271 8.11576 -54.2372 2.76982 72.1932 10.1864 72.1536 -24.827 TIMING: 47457500 CPU: 56357.6, 0.00895248/step Wall: 56357.6, 0.00895248/step, 6.32269 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47457500 1884.2647 10324.5841 6882.7504 89.4008 -67972.5681 -520.7180 0.0000 0.0000 21982.2921 -27329.9940 310.6429 -49312.2861 -27161.8936 309.9303 128.4266 127.1697 310347.4404 -1.9494 -1.2827 PRESSURE: 47458000 306.003 474.106 300.826 474.106 60.1866 -298.938 300.826 -298.938 536.565 GPRESSURE: 47458000 266.647 594.579 357.348 371.652 112.335 -213.002 176.411 -437.309 536.089 PRESSAVG: 47458000 77.2271 -37.3771 -4.25431 -37.3771 -14.1164 -15.463 -4.25431 -15.463 18.7353 GPRESSAVG: 47458000 77.7737 -34.9008 -4.4133 -37.7023 -14.0007 -13.9045 -1.9391 -15.2714 18.2419 TIMING: 47458000 CPU: 56362.1, 0.00898908/step Wall: 56362.1, 0.00898908/step, 6.34729 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47458000 1895.7579 10284.1001 6870.1486 89.9663 -67715.7514 -483.9856 0.0000 0.0000 21749.8937 -27309.8703 307.3587 -49059.7640 -27141.4544 309.4865 300.9182 305.0236 311628.1745 27.2820 27.3383 LDB: ============= START OF LOAD BALANCING ============== 56364.9 LDB: ============== END OF LOAD BALANCING =============== 56364.9 LDB: =============== DONE WITH MIGRATION ================ 56364.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56365.3 LDB: Largest compute 123 load 0.039907 is 13.2% of average load 0.301409 LDB: Average compute 0.011355 is 3.8% of average load 0.301409 LDB: TIME 56365.3 LOAD: AVG 0.301409 MAX 0.326777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56365.3 LOAD: AVG 0.301409 MAX 0.326777 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56365.3 LOAD: AVG 0.301409 MAX 0.318688 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56365.3 LDB: =============== DONE WITH MIGRATION ================ 56365.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47458500 -283.087 427.258 46.0793 427.258 -359.354 124.404 46.0793 124.404 -43.7685 GPRESSURE: 47458500 -257.503 261.113 -129.373 377.72 -319.669 246.696 -65.8378 -108.442 -16.5228 PRESSAVG: 47458500 47.3561 -8.75511 14.0216 -8.75511 -22.3676 -59.4949 14.0216 -59.4949 -20.9708 GPRESSAVG: 47458500 47.2901 -8.55825 13.8316 -9.17528 -23.5428 -58.8402 13.7043 -58.9548 -20.9407 TIMING: 47458500 CPU: 56366.6, 0.00902696/step Wall: 56366.6, 0.00902696/step, 6.37279 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47458500 1864.0696 10252.5383 6859.4448 86.3127 -67686.6539 -610.6228 0.0000 0.0000 21886.7712 -27348.1401 309.2930 -49234.9113 -27169.5660 308.8452 -228.7364 -197.8986 311670.9965 1.3392 0.9356 PRESSURE: 47459000 -239.331 215.515 -132.039 215.515 82.4396 -243.769 -132.039 -243.769 -575.893 GPRESSURE: 47459000 -205.948 390.199 -54.0281 314.252 170.247 -80.0093 -82.3153 -163.47 -593.163 PRESSAVG: 47459000 1.70606 -21.273 -56.8539 -21.273 32.1031 -21.9556 -56.8539 -21.9556 -2.42975 GPRESSAVG: 47459000 1.11164 -21.5129 -55.7222 -21.9883 31.9539 -23.8087 -55.8232 -19.9188 -1.74136 TIMING: 47459000 CPU: 56371.1, 0.00901787/step Wall: 56371.1, 0.00901786/step, 6.36511 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47459000 1936.5190 10211.6574 6865.7006 82.5927 -67732.9990 -693.2715 0.0000 0.0000 21906.0836 -27423.7171 309.5659 -49329.8007 -27246.4595 309.4877 -244.2613 -209.6216 311548.5539 10.4598 10.4414 PRESSURE: 47459500 -757.131 92.6958 -228.12 92.6958 -512.332 -140.825 -228.12 -140.825 -1420.83 GPRESSURE: 47459500 -711.497 10.7015 -171.305 29.8721 -426.285 10.8429 -64.2731 -112.318 -1389.38 PRESSAVG: 47459500 -23.7968 12.062 -6.23703 12.062 19.1942 31.5993 -6.23703 31.5993 0.13049 GPRESSAVG: 47459500 -23.6046 14.8129 -6.36923 12.1792 19.9154 34.2977 -6.91044 29.451 -2.23002 TIMING: 47459500 CPU: 56375.6, 0.00894159/step Wall: 56375.6, 0.00894159/step, 6.31003 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47459500 1931.0806 10290.0028 6942.4753 80.4656 -67652.9852 -864.6572 0.0000 0.0000 22052.8237 -27220.7944 311.6396 -49273.6180 -27039.4498 310.7576 -896.7651 -842.3865 310482.8876 -1.4907 -1.9731 LDB: ============= START OF LOAD BALANCING ============== 56379.3 LDB: ============== END OF LOAD BALANCING =============== 56379.3 LDB: =============== DONE WITH MIGRATION ================ 56379.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56379.7 LDB: Largest compute 280 load 0.038773 is 12.9% of average load 0.301435 LDB: Average compute 0.011411 is 3.8% of average load 0.301435 LDB: TIME 56379.7 LOAD: AVG 0.301435 MAX 0.32367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56379.7 LOAD: AVG 0.301435 MAX 0.32367 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56379.7 LOAD: AVG 0.301435 MAX 0.318881 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56379.7 LDB: =============== DONE WITH MIGRATION ================ 56379.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47460000 WRITING COORDINATES TO RESTART FILE AT STEP 47460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47460000 131.609 145.885 -47.1729 145.885 -133.799 34.8578 -47.1729 34.8578 -141.983 GPRESSURE: 47460000 63.3161 -74.7171 16.161 56.5403 -56.3268 24.3984 -181.292 -40.2165 -104.909 PRESSAVG: 47460000 -48.1808 -6.72327 -62.3165 -6.72327 26.3866 65.5748 -62.3165 65.5748 -8.46987 GPRESSAVG: 47460000 -50.506 -8.25643 -62.2604 -7.2006 27.1732 63.5517 -61.9548 66.0447 -9.47263 TIMING: 47460000 CPU: 56380.1, 0.00901778/step Wall: 56380.1, 0.00901778/step, 6.36255 hours remaining, 3762.992188 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: 47460000 1837.9078 10437.8232 6889.6102 79.1449 -67803.3051 -639.2559 0.0000 0.0000 22006.1871 -27191.8878 310.9805 -49198.0749 -27017.2661 310.9490 -48.0577 -32.6399 310136.8604 -10.0880 -10.9352 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47460000 PRESSURE: 47460500 -95.0589 335.634 25.1925 335.634 138.671 -236.93 25.1925 -236.93 405.486 GPRESSURE: 47460500 -108.768 403.433 54.633 318.026 202.641 -236.89 149.767 -194.729 474.089 PRESSAVG: 47460500 -58.4926 82.2096 -4.22185 82.2096 70.7814 50.284 -4.22185 50.284 4.52908 GPRESSAVG: 47460500 -58.6689 82.9968 -1.48448 87.2315 72.916 51.0166 -5.62741 51.4048 3.90105 TIMING: 47460500 CPU: 56384.6, 0.00892383/step Wall: 56384.6, 0.00892383/step, 6.29502 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47460500 1857.9020 10222.7000 6832.7046 86.7770 -67600.7706 -632.6431 0.0000 0.0000 21983.6512 -27249.6790 310.6621 -49233.3302 -27073.5143 310.5546 149.6994 189.3206 311246.5290 5.6060 6.0494 PRESSURE: 47461000 429.127 197.01 -148.852 197.01 350.009 241.503 -148.852 241.503 71.484 GPRESSURE: 47461000 463.014 54.2715 -198.499 286.719 305.637 276.368 -225.613 135.667 112.054 PRESSAVG: 47461000 -47.5848 77.7969 29.4551 77.7969 37.7991 13.6322 29.4551 13.6322 17.7387 GPRESSAVG: 47461000 -48.8387 79.5005 28.5504 74.4618 38.1054 17.1492 31.6876 10.7659 18.7318 TIMING: 47461000 CPU: 56389, 0.00892682/step Wall: 56389, 0.00892682/step, 6.29588 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47461000 1826.5413 10247.2086 6889.4477 86.6839 -67583.5007 -670.7086 0.0000 0.0000 21905.7940 -27298.5337 309.5618 -49204.3278 -27123.7119 309.6180 283.5400 293.5682 310302.2457 2.6510 2.6662 LDB: ============= START OF LOAD BALANCING ============== 56393.7 LDB: ============== END OF LOAD BALANCING =============== 56393.7 LDB: =============== DONE WITH MIGRATION ================ 56393.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56394 LDB: Largest compute 280 load 0.043699 is 14.6% of average load 0.299276 LDB: Average compute 0.011354 is 3.8% of average load 0.299276 LDB: TIME 56394 LOAD: AVG 0.299276 MAX 0.319809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56394 LOAD: AVG 0.299276 MAX 0.319809 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56394 LOAD: AVG 0.299276 MAX 0.317164 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56394 LDB: =============== DONE WITH MIGRATION ================ 56394 Info: useSync: 1 useProxySync: 0 PRESSURE: 47461500 -415.191 -54.9477 -87.9456 -54.9477 -72.6423 -310.434 -87.9456 -310.434 -402.959 GPRESSURE: 47461500 -396.222 -26.0233 -215.251 -212.247 -88.6353 -227.84 -210.446 -182.636 -302.198 PRESSAVG: 47461500 -38.6607 -14.0016 10.2521 -14.0016 46.0834 21.3639 10.2521 21.3639 38.536 GPRESSAVG: 47461500 -38.9489 -13.297 11.0561 -14.0355 47.4119 20.9656 10.366 23.6723 37.0693 TIMING: 47461500 CPU: 56393.5, 0.00897997/step Wall: 56393.5, 0.00897997/step, 6.33213 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47461500 1920.6346 10290.0239 6853.7620 82.5480 -67781.4523 -652.5529 0.0000 0.0000 21910.2359 -27376.8009 309.6246 -49287.0368 -27201.7847 309.2049 -296.9307 -262.3515 310933.5691 15.3196 15.1774 PRESSURE: 47462000 96.0699 -337.884 447.701 -337.884 437.43 -97.8855 447.701 -97.8855 380.589 GPRESSURE: 47462000 313.214 -225.158 358.444 -414.067 295.091 -170.814 409.706 -329.644 412.311 PRESSAVG: 47462000 33.2241 -19.9837 52.8809 -19.9837 4.22719 -38.4865 52.8809 -38.4865 -14.078 GPRESSAVG: 47462000 35.09 -19.86 51.3732 -22.1112 5.0127 -36.6464 53.2638 -39.6625 -14.057 TIMING: 47462000 CPU: 56398, 0.00895018/step Wall: 56398, 0.00895018/step, 6.30988 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47462000 1865.7814 10239.1724 6841.6913 74.0264 -67490.0104 -629.3718 0.0000 0.0000 22196.4523 -26902.2585 313.6693 -49098.7108 -26724.3384 310.1624 304.6964 340.2050 311552.0610 7.7911 8.6819 PRESSURE: 47462500 -340.359 13.0777 -40.4341 13.0777 260.006 -417.039 -40.4341 -417.039 -610.344 GPRESSURE: 47462500 -256.527 65.9035 90.2597 -95.3591 244.083 -360.64 228.843 -419.49 -594.806 PRESSAVG: 47462500 -32.4289 -2.608 82.9703 -2.608 52.3182 -40.2493 82.9703 -40.2493 -1.67075 GPRESSAVG: 47462500 -32.8298 -3.19775 84.3655 -2.77824 53.5304 -40.0453 79.9691 -40.0419 -0.31421 TIMING: 47462500 CPU: 56402.4, 0.00891492/step Wall: 56402.4, 0.00891492/step, 6.28378 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47462500 1878.9123 10424.0057 6818.0139 80.2660 -67275.1479 -789.8904 0.0000 0.0000 21846.1773 -27017.6631 308.7194 -48863.8404 -26854.1970 310.8091 -230.2324 -202.4167 312064.4388 6.0729 6.7955 LDB: ============= START OF LOAD BALANCING ============== 56408 LDB: ============== END OF LOAD BALANCING =============== 56408 LDB: =============== DONE WITH MIGRATION ================ 56408 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56408.4 LDB: Largest compute 123 load 0.037965 is 12.6% of average load 0.301783 LDB: Average compute 0.011390 is 3.8% of average load 0.301783 LDB: TIME 56408.4 LOAD: AVG 0.301783 MAX 0.329774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56408.4 LOAD: AVG 0.301783 MAX 0.329774 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56408.4 LOAD: AVG 0.301783 MAX 0.319768 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56408.4 LDB: =============== DONE WITH MIGRATION ================ 56408.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47463000 -274.074 -35.1823 -263.915 -35.1823 -246.342 -70.8022 -263.915 -70.8022 107.096 GPRESSURE: 47463000 -268.59 155.053 -103.469 -35.0817 -267.292 -89.6217 -249.623 -176.174 74.6696 PRESSAVG: 47463000 -12.1202 31.0053 1.4383 31.0053 48.6472 -4.89896 1.4383 -4.89896 16.5949 GPRESSAVG: 47463000 -11.5771 31.4355 2.27862 29.7699 47.8099 -4.55598 1.25454 -4.61846 16.9376 TIMING: 47463000 CPU: 56407, 0.00904751/step Wall: 56407, 0.00904751/step, 6.37598 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47463000 1921.5332 10222.3166 6895.5577 111.9115 -67260.4703 -839.1814 0.0000 0.0000 21743.6308 -27204.7018 307.2702 -48948.3326 -27029.9179 310.3398 -137.7730 -153.7373 310930.1408 17.7073 17.7235 PRESSURE: 47463500 -319.234 -304.414 133.931 -304.414 381.417 91.2366 133.931 91.2366 -145.787 GPRESSURE: 47463500 -213.921 -319.088 -69.199 -178.321 272.032 228.41 15.8707 -55.9601 -83.7371 PRESSAVG: 47463500 21.4401 -48.1482 22.8096 -48.1482 0.389844 -17.3874 22.8096 -17.3874 -5.72838 GPRESSAVG: 47463500 21.2434 -51.9035 20.8097 -49.2903 -0.651197 -18.5939 24.0327 -18.096 -4.76459 TIMING: 47463500 CPU: 56411.4, 0.00892282/step Wall: 56411.4, 0.00892282/step, 6.28687 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47463500 1857.9598 10374.4335 6900.6244 81.9232 -67769.2442 -689.6403 0.0000 0.0000 22026.5255 -27217.4180 311.2680 -49243.9435 -27042.0298 310.6306 -27.8679 -8.5420 310001.2263 5.3672 5.2759 PRESSURE: 47464000 176.44 75.2227 -113.776 75.2227 100.211 -208.591 -113.776 -208.591 327.839 GPRESSURE: 47464000 239.398 171.834 -70.5865 -44.937 61.091 -140.697 -136.307 -200.214 324.918 PRESSAVG: 47464000 66.8725 -13.107 33.4586 -13.107 33.4596 40.887 33.4586 40.887 39.5624 GPRESSAVG: 47464000 68.8542 -10.8052 33.8375 -13.5498 33.5366 39.8919 33.477 41.9913 40.4824 TIMING: 47464000 CPU: 56415.9, 0.00890442/step Wall: 56415.9, 0.00890442/step, 6.27267 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47464000 1867.4396 10424.1277 6816.7922 78.5257 -67797.2710 -677.6786 0.0000 0.0000 22139.2359 -27148.8285 312.8607 -49288.0644 -26979.7391 310.4112 201.4968 208.4690 310261.5420 46.6315 47.6244 PRESSURE: 47464500 352.552 319.379 418.469 319.379 -89.8177 -71.8284 418.469 -71.8284 618.592 GPRESSURE: 47464500 307.521 228.792 291.28 220.939 -54.4468 -35.2316 461.775 154.901 705.631 PRESSAVG: 47464500 99.4605 -10.7035 23.6548 -10.7035 -37.7312 -0.344089 23.6548 -0.344089 -14.7138 GPRESSAVG: 47464500 98.8134 -10.7815 25.8487 -10.8498 -38.3284 0.235948 23.1737 1.42683 -14.0814 TIMING: 47464500 CPU: 56420.4, 0.00894829/step Wall: 56420.4, 0.00894829/step, 6.30233 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47464500 1836.3813 10357.4196 6920.0021 81.2413 -67657.5614 -710.3797 0.0000 0.0000 21972.0100 -27200.8868 310.4976 -49172.8968 -27035.3606 310.5844 293.7754 319.5684 311020.0611 15.6718 15.4678 LDB: ============= START OF LOAD BALANCING ============== 56422.3 LDB: ============== END OF LOAD BALANCING =============== 56422.3 LDB: =============== DONE WITH MIGRATION ================ 56422.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56422.7 LDB: Largest compute 280 load 0.038562 is 12.9% of average load 0.300090 LDB: Average compute 0.011373 is 3.8% of average load 0.300090 LDB: TIME 56422.7 LOAD: AVG 0.30009 MAX 0.330752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56422.7 LOAD: AVG 0.30009 MAX 0.330752 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56422.7 LOAD: AVG 0.30009 MAX 0.317735 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56422.7 LDB: =============== DONE WITH MIGRATION ================ 56422.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47465000 WRITING COORDINATES TO RESTART FILE AT STEP 47465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47465000 -799.923 -205.847 179.413 -205.847 422.777 -274.222 179.413 -274.222 376.72 GPRESSURE: 47465000 -699.299 -360.22 155.955 -83.534 425.562 -270.368 160.328 -257.842 288.722 PRESSAVG: 47465000 -16.4105 -14.2054 -4.28349 -14.2054 35.5256 -50.0399 -4.28349 -50.0399 4.25576 GPRESSAVG: 47465000 -14.246 -14.814 -3.77561 -12.4296 36.676 -48.7343 -2.73502 -49.7599 1.75071 TIMING: 47465000 CPU: 56424.8, 0.00893241/step Wall: 56424.8, 0.00893241/step, 6.28991 hours remaining, 3762.992188 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: 47465000 1901.0403 10310.6654 6918.9231 94.4656 -67632.6691 -516.8756 0.0000 0.0000 21922.5392 -27001.9111 309.7985 -48924.4503 -26823.0638 311.6413 -0.1419 4.9949 311759.0773 7.7903 8.0602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47465000 PRESSURE: 47465500 297.31 31.8894 -43.3501 31.8894 -127.865 290.906 -43.3501 290.906 213.679 GPRESSURE: 47465500 266.482 -15.2634 -80.0174 7.4384 4.29917 254.226 -213.274 182.486 178.851 PRESSAVG: 47465500 14.3388 26.6537 23.175 26.6537 -74.0199 -27.587 23.175 -27.587 -1.52256 GPRESSAVG: 47465500 13.9614 27.372 21.3291 25.9528 -72.8061 -28.1694 21.3083 -28.403 -1.74831 TIMING: 47465500 CPU: 56429.4, 0.00912001/step Wall: 56429.4, 0.00912001/step, 6.42074 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47465500 1882.8504 10533.0674 6907.8505 90.6075 -67719.0568 -748.0747 0.0000 0.0000 21903.5854 -27149.1703 309.5306 -49052.7557 -26990.0012 310.1993 127.7080 149.8775 310722.1907 -20.4012 -20.1977 PRESSURE: 47466000 273.109 -83.8886 185.066 -83.8886 443.562 382.425 185.066 382.425 328.076 GPRESSURE: 47466000 233.56 -30.3568 348.996 -64.5133 467.225 223.687 -105.237 61.6227 426.279 PRESSAVG: 47466000 -44.1452 -10.2998 -37.044 -10.2998 52.8065 43.4149 -37.044 43.4149 3.40024 GPRESSAVG: 47466000 -44.9671 -10.3142 -34.6255 -9.62725 50.621 43.5875 -36.3564 43.3717 3.7174 TIMING: 47466000 CPU: 56433.9, 0.00896213/step Wall: 56433.9, 0.00896213/step, 6.30834 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47466000 1936.0269 10345.8548 6897.0153 90.1767 -67645.9698 -660.9235 0.0000 0.0000 21988.6696 -27049.1501 310.7330 -49037.8197 -26890.1267 310.0224 348.2489 375.6881 310610.2933 4.0205 3.1237 LDB: ============= START OF LOAD BALANCING ============== 56436.7 LDB: ============== END OF LOAD BALANCING =============== 56436.7 LDB: =============== DONE WITH MIGRATION ================ 56436.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56437.1 LDB: Largest compute 280 load 0.040690 is 13.5% of average load 0.301893 LDB: Average compute 0.011389 is 3.8% of average load 0.301893 LDB: TIME 56437.1 LOAD: AVG 0.301893 MAX 0.32856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56437.1 LOAD: AVG 0.301893 MAX 0.32856 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56437.1 LOAD: AVG 0.301893 MAX 0.320001 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56437.1 LDB: =============== DONE WITH MIGRATION ================ 56437.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47466500 497.415 140.432 200.607 140.432 296.281 -536.186 200.607 -536.186 -167.188 GPRESSURE: 47466500 536.958 117.997 243.685 295.766 269.597 -347.513 177.301 -571.259 -149.626 PRESSAVG: 47466500 12.2593 -27.3454 -4.081 -27.3454 24.429 -38.5927 -4.081 -38.5927 3.67407 GPRESSAVG: 47466500 12.6717 -26.8101 -5.275 -25.5859 24.2637 -38.2635 -4.31592 -39.2762 2.7743 TIMING: 47466500 CPU: 56438.3, 0.00895628/step Wall: 56438.3, 0.00895628/step, 6.30298 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47466500 1918.8973 10397.4463 6849.2800 73.7601 -67571.7152 -723.1537 0.0000 0.0000 22032.0794 -27023.4059 311.3464 -49055.4853 -26853.7890 311.0744 208.8361 218.9762 310595.5538 13.4541 13.2365 PRESSURE: 47467000 -51.8288 253.805 -48.0367 253.805 -333.109 207.234 -48.0367 207.234 -496.761 GPRESSURE: 47467000 -12.1075 140.977 -52.6197 357.259 -335.792 -12.3944 -78.9864 166.288 -479.802 PRESSAVG: 47467000 56.9418 -0.734676 -15.6881 -0.734676 -65.2878 43.9684 -15.6881 43.9684 -24.1357 GPRESSAVG: 47467000 56.4734 0.471164 -15.584 -1.56863 -65.7697 44.5341 -14.0231 45.5284 -22.7417 TIMING: 47467000 CPU: 56442.8, 0.00899378/step Wall: 56442.8, 0.00899378/step, 6.32813 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47467000 1931.3805 10296.0778 6896.4980 76.9196 -67760.1574 -684.5131 0.0000 0.0000 22020.7786 -27223.0159 311.1867 -49243.7946 -27039.5309 311.3124 -293.8995 -275.9007 310974.2017 -10.8272 -10.6793 PRESSURE: 47467500 931.55 79.1771 -347.744 79.1771 -747.561 -380.487 -347.744 -380.487 -254.19 GPRESSURE: 47467500 988.774 60.3712 -275.882 -125.099 -679.976 -356.295 -337.801 -319.725 -347.327 PRESSAVG: 47467500 65.5952 -20.4742 -4.85967 -20.4742 -65.2218 -8.19782 -4.85967 -8.19782 16.5731 GPRESSAVG: 47467500 65.7656 -22.7115 -3.53559 -21.8333 -64.5961 -8.51604 -7.79889 -9.31337 16.2452 TIMING: 47467500 CPU: 56447.3, 0.00896791/step Wall: 56447.3, 0.00896791/step, 6.30868 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47467500 1902.1925 10338.4263 6866.3474 85.0604 -67800.8399 -636.0847 0.0000 0.0000 21872.5190 -27372.3790 309.0916 -49244.8980 -27211.0358 310.7096 -23.4003 -12.8429 310203.6183 5.6488 5.8049 LDB: ============= START OF LOAD BALANCING ============== 56451.1 LDB: ============== END OF LOAD BALANCING =============== 56451.1 LDB: =============== DONE WITH MIGRATION ================ 56451.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56451.4 LDB: Largest compute 280 load 0.042353 is 14.1% of average load 0.299687 LDB: Average compute 0.011347 is 3.8% of average load 0.299687 LDB: TIME 56451.4 LOAD: AVG 0.299687 MAX 0.326884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56451.4 LOAD: AVG 0.299687 MAX 0.326884 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56451.4 LOAD: AVG 0.299687 MAX 0.316214 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56451.4 LDB: =============== DONE WITH MIGRATION ================ 56451.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47468000 144.161 -156.549 -46.1436 -156.549 337.229 -357.288 -46.1436 -357.288 215.048 GPRESSURE: 47468000 126.268 -171.401 -123.622 -77.5127 176.546 -366.199 -125.905 -105.752 423.266 PRESSAVG: 47468000 58.8393 -37.1347 -1.18128 -37.1347 -73.7614 -30.0599 -1.18128 -30.0599 0.622414 GPRESSAVG: 47468000 57.6678 -37.2863 -2.6858 -37.6051 -73.4924 -28.9808 -0.837964 -33.7909 -0.440006 TIMING: 47468000 CPU: 56451.8, 0.00897224/step Wall: 56451.8, 0.00897225/step, 6.31048 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47468000 1873.1804 10350.0919 6827.2149 80.7090 -67854.8691 -571.4032 0.0000 0.0000 21814.5976 -27480.4786 308.2731 -49295.0762 -27314.8843 308.8318 232.1460 242.0271 311681.1509 -4.7666 -5.4215 PRESSURE: 47468500 60.131 61.3204 378.301 61.3204 36.4672 320.273 378.301 320.273 222.461 GPRESSURE: 47468500 182.117 55.1039 190.868 35.8416 46.5153 408.614 232.83 240.158 157.603 PRESSAVG: 47468500 2.72895 47.8269 10.0993 47.8269 -22.3321 24.4069 10.0993 24.4069 3.4016 GPRESSAVG: 47468500 2.68917 49.6214 8.44524 49.2223 -22.899 24.3576 9.67309 24.0383 3.3765 TIMING: 47468500 CPU: 56456.3, 0.0089621/step Wall: 56456.3, 0.0089621/step, 6.3021 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47468500 1886.8286 10284.6755 6887.2149 71.0043 -67927.1555 -730.5741 0.0000 0.0000 21978.8454 -27549.1610 310.5942 -49528.0064 -27368.9683 309.4946 106.3529 128.7451 311674.3307 -5.4005 -5.6111 PRESSURE: 47469000 146.486 -346.583 -241.798 -346.583 -122.998 -746.782 -241.798 -746.782 186.667 GPRESSURE: 47469000 124.007 -149.941 -324.258 -417.419 52.0822 -779.629 -230.995 -601.844 113.265 PRESSAVG: 47469000 10.9527 -59.1643 8.92561 -59.1643 -2.36291 11.6985 8.92561 11.6985 -21.8629 GPRESSAVG: 47469000 10.854 -58.5817 9.66823 -60.3716 -2.39392 11.3647 6.89009 12.1653 -22.9296 TIMING: 47469000 CPU: 56460.8, 0.00894071/step Wall: 56460.8, 0.00894071/step, 6.28582 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47469000 1892.1618 10316.7393 6872.3695 76.0719 -67656.4535 -708.5606 0.0000 0.0000 21938.9255 -27268.7461 310.0300 -49207.6716 -27091.7839 310.0703 70.0515 96.4516 311872.4236 -4.4244 -4.8232 LDB: ============= START OF LOAD BALANCING ============== 56465.4 LDB: ============== END OF LOAD BALANCING =============== 56465.4 LDB: =============== DONE WITH MIGRATION ================ 56465.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56465.8 LDB: Largest compute 280 load 0.039073 is 13.0% of average load 0.299949 LDB: Average compute 0.011344 is 3.8% of average load 0.299949 LDB: TIME 56465.8 LOAD: AVG 0.299949 MAX 0.324638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56465.8 LOAD: AVG 0.299949 MAX 0.324638 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56465.8 LOAD: AVG 0.299949 MAX 0.317827 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56465.8 LDB: =============== DONE WITH MIGRATION ================ 56465.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47469500 -268.38 -57.3852 -414.574 -57.3852 -524.398 -20.936 -414.574 -20.936 -1072.64 GPRESSURE: 47469500 -244.936 58.7324 -365.009 -143.776 -514.241 -27.3312 -280.285 -70.0669 -1045.42 PRESSAVG: 47469500 -51.1223 32.7112 -32.6165 32.7112 49.7619 35.9002 -32.6165 35.9002 5.40535 GPRESSAVG: 47469500 -49.367 30.7457 -31.9809 33.5021 49.3771 34.9096 -32.7059 34.8884 3.80446 TIMING: 47469500 CPU: 56465.3, 0.00899129/step Wall: 56465.3, 0.0089913/step, 6.32013 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47469500 1874.8102 10233.9349 6823.3755 81.8264 -67491.0429 -786.8266 0.0000 0.0000 21949.7861 -27314.1364 310.1835 -49263.9225 -27151.5308 309.4690 -621.8075 -601.5336 312379.7197 1.3483 1.2715 WRITING COORDINATES TO DCD FILE AT STEP 47470000 WRITING COORDINATES TO RESTART FILE AT STEP 47470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47470000 -356.642 134.444 -82.967 134.444 -707.178 -38.8733 -82.967 -38.8733 -100.347 GPRESSURE: 47470000 -351.902 91.1279 -270.468 168.932 -626.641 226.457 148.41 -245.333 -142.618 PRESSAVG: 47470000 43.6814 -27.1137 -60.8634 -27.1137 -5.18232 -13.0976 -60.8634 -13.0976 -9.22662 GPRESSAVG: 47470000 40.7701 -28.937 -61.8015 -28.0119 -4.51048 -14.3335 -62.2383 -12.0088 -9.2633 TIMING: 47470000 CPU: 56469.7, 0.00894366/step Wall: 56469.7, 0.00894366/step, 6.28541 hours remaining, 3762.992188 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: 47470000 1939.9447 10512.8354 6887.4498 76.9482 -67676.3793 -575.7651 0.0000 0.0000 21809.1922 -27025.7741 308.1967 -48834.9663 -26863.5623 310.5734 -388.0558 -373.7205 312193.0682 9.7575 8.9988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47470000 PRESSURE: 47470500 -499.406 -163.256 418.851 -163.256 -2.27093 49.3344 418.851 49.3344 14.3888 GPRESSURE: 47470500 -387.93 -348.974 384.328 -220.239 14.2353 159.337 425.16 95.2612 -122.654 PRESSAVG: 47470500 -17.8091 0.064843 -77.131 0.064843 -7.1242 3.02787 -77.131 3.02787 3.47561 GPRESSAVG: 47470500 -18.1029 -1.61748 -75.6398 -2.20079 -4.78773 3.64129 -77.7348 4.06547 2.6183 TIMING: 47470500 CPU: 56474.3, 0.00919529/step Wall: 56474.3, 0.00919529/step, 6.46097 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47470500 1923.5408 10368.4121 6939.7542 78.6874 -67783.6616 -624.0700 0.0000 0.0000 21722.5343 -27374.8030 306.9721 -49097.3373 -27204.3420 310.5711 -162.4293 -165.4498 311382.6041 -7.1526 -6.7574 LDB: ============= START OF LOAD BALANCING ============== 56479.8 LDB: ============== END OF LOAD BALANCING =============== 56479.8 LDB: =============== DONE WITH MIGRATION ================ 56479.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56480.2 LDB: Largest compute 280 load 0.038421 is 12.8% of average load 0.300559 LDB: Average compute 0.011342 is 3.8% of average load 0.300559 LDB: TIME 56480.2 LOAD: AVG 0.300559 MAX 0.328239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56480.2 LOAD: AVG 0.300559 MAX 0.328239 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56480.2 LOAD: AVG 0.300559 MAX 0.318368 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56480.2 LDB: =============== DONE WITH MIGRATION ================ 56480.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47471000 129.224 -132.981 -15.4765 -132.981 681.651 -503.885 -15.4765 -503.885 -157.181 GPRESSURE: 47471000 170.844 6.8644 -238.087 -67.105 624.953 -460.214 122.545 -598.967 -80.8373 PRESSAVG: 47471000 -57.9278 -1.22098 23.3919 -1.22098 96.3328 5.80595 23.3919 5.80595 -4.78739 GPRESSAVG: 47471000 -57.7208 -1.15452 22.4523 -1.18941 95.0953 6.23057 21.5837 3.01548 -5.69649 TIMING: 47471000 CPU: 56478.8, 0.00895343/step Wall: 56478.8, 0.00895343/step, 6.28978 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47471000 1850.6360 10401.5237 6897.8160 91.3842 -67971.8802 -512.1393 0.0000 0.0000 22085.4874 -27157.1720 312.1012 -49242.6594 -26987.6371 309.3044 217.8981 238.3199 311099.0340 11.2059 10.5593 PRESSURE: 47471500 587.586 103.061 26.3689 103.061 70.563 176.377 26.3689 176.377 245.735 GPRESSURE: 47471500 577.853 -12.6914 143.294 77.1279 119.068 150.496 13.2431 217.587 249.578 PRESSAVG: 47471500 -53.579 -10.5006 12.4165 -10.5006 63.7369 -13.402 12.4165 -13.402 -6.66893 GPRESSAVG: 47471500 -53.7772 -10.3286 13.189 -8.78491 64.4265 -15.6188 13.3299 -13.0523 -7.34207 TIMING: 47471500 CPU: 56483.2, 0.00885578/step Wall: 56483.2, 0.00885578/step, 6.21996 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47471500 1835.4426 10407.9364 6882.4774 86.4334 -67578.6097 -693.4163 0.0000 0.0000 21947.1216 -27112.6146 310.1459 -49059.7363 -26940.6102 310.7795 301.2946 315.4997 312370.0592 1.1630 1.1024 PRESSURE: 47472000 417.43 -8.99144 -569.621 -8.99144 -376.722 -184.057 -569.621 -184.057 198.348 GPRESSURE: 47472000 474.698 49.5661 -453.342 66.5455 -501.181 -281.992 -268.509 58.7195 300.59 PRESSAVG: 47472000 -65.7421 0.269896 -17.6157 0.269896 34.9483 19.5328 -17.6157 19.5328 22.2324 GPRESSAVG: 47472000 -65.4869 1.81018 -18.2048 0.239029 33.2806 21.2165 -15.9595 19.1247 25.014 TIMING: 47472000 CPU: 56487.6, 0.00880336/step Wall: 56487.6, 0.00880337/step, 6.18192 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47472000 1875.5327 10361.7015 6890.4394 93.8611 -67815.4010 -601.0440 0.0000 0.0000 22016.3410 -27178.5695 311.1240 -49194.9105 -27008.3387 310.2276 79.6851 91.3690 312119.6791 -2.8538 -2.3974 PRESSURE: 47472500 97.5524 -150.129 354.636 -150.129 850.959 110.392 354.636 110.392 707.395 GPRESSURE: 47472500 318.272 -93.884 396.962 -256.956 542.587 268.574 542.512 64.7246 830.998 PRESSAVG: 47472500 9.47604 -1.93662 71.0319 -1.93662 4.20761 -44.2605 71.0319 -44.2605 9.38989 GPRESSAVG: 47472500 9.92551 -2.23575 71.5857 -2.09065 3.33949 -43.2866 72.5556 -42.2389 6.82392 TIMING: 47472500 CPU: 56492.1, 0.00889054/step Wall: 56492.1, 0.00889054/step, 6.2419 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47472500 1813.7824 10290.4413 6879.2964 90.1215 -67687.2951 -555.9576 0.0000 0.0000 22108.6262 -27060.9848 312.4282 -49169.6110 -26886.1764 310.6004 551.9686 563.9522 311879.4163 7.6912 6.6963 LDB: ============= START OF LOAD BALANCING ============== 56494 LDB: ============== END OF LOAD BALANCING =============== 56494 LDB: =============== DONE WITH MIGRATION ================ 56494 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56494.4 LDB: Largest compute 280 load 0.040400 is 13.5% of average load 0.300152 LDB: Average compute 0.011317 is 3.8% of average load 0.300152 LDB: TIME 56494.4 LOAD: AVG 0.300152 MAX 0.319839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56494.4 LOAD: AVG 0.300152 MAX 0.319839 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56494.4 LOAD: AVG 0.300152 MAX 0.318157 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56494.4 LDB: =============== DONE WITH MIGRATION ================ 56494.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47473000 175.625 -329.054 49.4569 -329.054 -51.8428 65.1706 49.4569 65.1706 498.952 GPRESSURE: 47473000 204.105 -530.136 152.492 -246.979 62.2384 102.257 115.495 339.405 419.969 PRESSAVG: 47473000 25.4118 3.34424 -27.6426 3.34424 12.8943 33.2246 -27.6426 33.2246 4.05607 GPRESSAVG: 47473000 25.4127 4.36901 -28.6613 3.93093 14.7223 33.5159 -25.2481 34.0007 4.79923 TIMING: 47473000 CPU: 56496.5, 0.00890654/step Wall: 56496.5, 0.00890654/step, 6.25189 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47473000 1833.2946 10374.0081 6898.6606 79.6358 -67660.0780 -664.6338 0.0000 0.0000 21955.4612 -27183.6515 310.2637 -49139.1127 -27022.1390 311.1500 207.5782 228.7707 310901.8354 14.1207 14.9781 PRESSURE: 47473500 244.495 307.965 -115.181 307.965 68.619 -220.125 -115.181 -220.125 34.2179 GPRESSURE: 47473500 240.33 183.412 -75.718 313.793 -10.7319 141.593 7.33166 -76.6993 177.935 PRESSAVG: 47473500 7.24003 -24.7059 44.3657 -24.7059 -58.1181 22.0873 44.3657 22.0873 17.3983 GPRESSAVG: 47473500 6.3816 -23.1411 46.0268 -25.7541 -57.8506 22.8256 43.726 23.1787 17.2886 TIMING: 47473500 CPU: 56501, 0.0088807/step Wall: 56501, 0.0088807/step, 6.23252 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47473500 1798.9556 10350.2693 6872.5715 77.7532 -67710.1115 -571.5896 0.0000 0.0000 22028.2676 -27153.8839 311.2926 -49182.1515 -26985.3101 310.8979 115.7774 135.8446 310718.9686 -11.1599 -11.3935 PRESSURE: 47474000 -144.13 349.301 -138.904 349.301 221.823 -533.365 -138.904 -533.365 407.337 GPRESSURE: 47474000 -235.383 364.293 -36.2339 190.708 55.9901 -305.097 -306.337 -432.179 631.353 PRESSAVG: 47474000 19.7553 31.8082 3.33271 31.8082 6.30915 11.9959 3.33271 11.9959 4.55223 GPRESSAVG: 47474000 18.8191 32.5083 1.27841 31.0018 5.53464 10.4733 2.03739 10.1703 7.2243 TIMING: 47474000 CPU: 56505.4, 0.00894729/step Wall: 56505.4, 0.00894729/step, 6.27802 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47474000 1888.6113 10342.5260 6922.3363 83.0507 -67470.6875 -915.0912 0.0000 0.0000 21936.9666 -27212.2878 310.0024 -49149.2544 -27042.6692 310.1273 161.6766 150.6533 310004.6327 10.2056 10.5260 LDB: ============= START OF LOAD BALANCING ============== 56508.3 LDB: ============== END OF LOAD BALANCING =============== 56508.3 LDB: =============== DONE WITH MIGRATION ================ 56508.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56508.6 LDB: Largest compute 122 load 0.041068 is 13.7% of average load 0.300697 LDB: Average compute 0.011382 is 3.8% of average load 0.300697 LDB: TIME 56508.7 LOAD: AVG 0.300697 MAX 0.326141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56508.7 LOAD: AVG 0.300697 MAX 0.326141 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56508.7 LOAD: AVG 0.300697 MAX 0.318211 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56508.7 LDB: =============== DONE WITH MIGRATION ================ 56508.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47474500 423.666 122.968 39.7102 122.968 187.469 -332.062 39.7102 -332.062 227.018 GPRESSURE: 47474500 516.415 127.862 -53.5629 223.216 201.447 -369.448 43.6314 -73.6638 139.235 PRESSAVG: 47474500 24.4841 -8.05734 10.7185 -8.05734 -12.091 25.2459 10.7185 25.2459 -32.447 GPRESSAVG: 47474500 23.7858 -9.31067 11.5957 -7.21599 -10.0066 26.2367 9.94335 26.8384 -32.4999 TIMING: 47474500 CPU: 56509.9, 0.00895586/step Wall: 56509.9, 0.00895586/step, 6.28279 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47474500 1890.8485 10362.1143 6841.1706 73.2353 -68093.4010 -498.6092 0.0000 0.0000 21921.2987 -27503.3428 309.7809 -49424.6414 -27324.2756 310.8718 279.3846 285.6991 311685.7805 -6.6847 -6.2402 WRITING COORDINATES TO DCD FILE AT STEP 47475000 WRITING COORDINATES TO RESTART FILE AT STEP 47475000 FINISHED WRITING RESTART COORDINATES PRESSURE: 47475000 20.1578 271.167 -280.222 271.167 -333.907 115.418 -280.222 115.418 -880.025 GPRESSURE: 47475000 33.2286 110.966 -165.049 150.189 -352.681 220.645 -368.139 -103.829 -798.236 PRESSAVG: 47475000 27.5207 -40.5103 -45.1702 -40.5103 -21.1094 -3.47466 -45.1702 -3.47466 -0.126923 GPRESSAVG: 47475000 31.2589 -38.5721 -46.5225 -42.8049 -21.7651 -3.57432 -44.1569 -4.327 -0.589817 TIMING: 47475000 CPU: 56514.3, 0.00885205/step Wall: 56514.3, 0.00885205/step, 6.20873 hours remaining, 3762.992188 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: 47475000 1910.5983 10315.4182 6850.3383 77.0107 -67838.8336 -667.5943 0.0000 0.0000 21957.9078 -27395.1546 310.2983 -49353.0624 -27215.4528 309.0451 -397.9248 -372.5625 312541.8061 2.0948 2.9680 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47475000 WRITING VELOCITIES TO RESTART FILE AT STEP 47475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47475500 -201.675 101.244 -70.9167 101.244 -311.834 -367.52 -70.9167 -367.52 625.862 GPRESSURE: 47475500 125.139 -75.735 -172.38 -122.757 -474.96 -379.229 74.6354 -394.994 533.795 PRESSAVG: 47475500 31.6056 -69.4774 -62.8144 -69.4774 -59.5084 -9.81808 -62.8144 -9.81808 7.42979 GPRESSAVG: 47475500 31.5215 -69.6528 -61.3284 -66.8782 -61.0927 -11.3892 -62.8044 -8.32282 8.10382 TIMING: 47475500 CPU: 56518.8, 0.0088471/step Wall: 56518.8, 0.0088471/step, 6.20403 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47475500 1866.1645 10390.0620 6877.8540 79.6241 -67820.1055 -661.9369 0.0000 0.0000 21884.7268 -27383.6110 309.2641 -49268.3378 -27212.0254 309.6739 37.4511 61.3248 310614.3664 -6.8243 -7.1558 LDB: ============= START OF LOAD BALANCING ============== 56522.5 LDB: ============== END OF LOAD BALANCING =============== 56522.5 LDB: =============== DONE WITH MIGRATION ================ 56522.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56522.8 LDB: Largest compute 280 load 0.042262 is 14.1% of average load 0.300032 LDB: Average compute 0.011359 is 3.8% of average load 0.300032 LDB: TIME 56522.8 LOAD: AVG 0.300032 MAX 0.324496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56522.8 LOAD: AVG 0.300032 MAX 0.324496 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56522.9 LOAD: AVG 0.300032 MAX 0.316992 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56522.9 LDB: =============== DONE WITH MIGRATION ================ 56522.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47476000 509.348 -411.899 -17.5787 -411.899 924.149 -343.92 -17.5787 -343.92 537.434 GPRESSURE: 47476000 506.939 -161.748 25.6362 -552.149 692.997 -422.589 -27.505 128.929 839.007 PRESSAVG: 47476000 35.823 3.94768 -17.9752 3.94768 0.172663 24.8922 -17.9752 24.8922 -3.66584 GPRESSAVG: 47476000 34.663 3.69487 -18.7298 3.47132 -1.20526 25.0007 -19.5468 23.4688 -3.13364 TIMING: 47476000 CPU: 56523.2, 0.00888238/step Wall: 56523.2, 0.00888238/step, 6.22753 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47476000 1858.0243 10473.0979 6846.6930 95.5976 -68201.4202 -258.9757 0.0000 0.0000 21641.2863 -27545.6967 305.8239 -49186.9830 -27386.1928 308.7964 656.9770 679.6476 310356.3853 10.7766 10.1080 PRESSURE: 47476500 48.1655 246.92 -61.5298 246.92 -74.4157 408.018 -61.5298 408.018 659.938 GPRESSURE: 47476500 198.541 -8.48886 -114.956 315.454 5.29685 241.719 31.835 575.747 476.808 PRESSAVG: 47476500 9.31347 -103.678 -35.0747 -103.678 -7.48471 -27.8098 -35.0747 -27.8098 8.5617 GPRESSAVG: 47476500 9.80099 -104.129 -35.3384 -103.507 -6.07931 -28.7941 -32.5376 -29.7996 7.87497 TIMING: 47476500 CPU: 56527.7, 0.00894452/step Wall: 56527.7, 0.00894452/step, 6.26986 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47476500 1881.7726 10171.6638 6886.7176 91.5842 -68019.5887 -496.3028 0.0000 0.0000 21805.0424 -27679.1108 308.1381 -49484.1532 -27512.2659 308.7069 211.2294 226.8817 311146.5413 3.4635 3.8656 PRESSURE: 47477000 -414.458 -22.3278 234.609 -22.3278 -128.362 -120.81 234.609 -120.81 -29.1119 GPRESSURE: 47477000 -355.035 -80.795 247.197 -4.65538 -162.067 -177.908 184.099 -190.101 67.034 PRESSAVG: 47477000 31.229 -3.78799 31.4138 -3.78799 -24.521 16.337 31.4138 16.337 21.9475 GPRESSAVG: 47477000 31.0882 -3.47987 30.4359 -6.44791 -24.0794 19.7316 30.6565 16.8702 21.4496 TIMING: 47477000 CPU: 56532.1, 0.00892161/step Wall: 56532.1, 0.00892161/step, 6.25256 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47477000 1843.4913 10425.2351 6897.8536 73.8252 -68032.4072 -510.8817 0.0000 0.0000 21693.7565 -27609.1272 306.5654 -49302.8837 -27438.2204 307.8285 -190.6441 -150.0228 311838.3637 9.5518 9.4861 LDB: ============= START OF LOAD BALANCING ============== 56536.8 LDB: ============== END OF LOAD BALANCING =============== 56536.8 LDB: =============== DONE WITH MIGRATION ================ 56536.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56537.1 LDB: Largest compute 280 load 0.045098 is 15.0% of average load 0.301410 LDB: Average compute 0.011412 is 3.8% of average load 0.301410 LDB: TIME 56537.2 LOAD: AVG 0.30141 MAX 0.322627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56537.2 LOAD: AVG 0.30141 MAX 0.322627 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56537.2 LOAD: AVG 0.30141 MAX 0.319412 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56537.2 LDB: =============== DONE WITH MIGRATION ================ 56537.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47477500 210.254 63.6985 -97.9862 63.6985 -712.791 -321.67 -97.9862 -321.67 -161.42 GPRESSURE: 47477500 202.786 -75.3445 -123.444 -30.6506 -756.838 39.5478 1.13328 -533.547 87.4927 PRESSAVG: 47477500 8.69743 18.834 -32.1945 18.834 4.07212 23.7947 -32.1945 23.7947 -26.8149 GPRESSAVG: 47477500 8.61626 18.9465 -32.1642 19.8544 3.53376 25.1627 -29.5456 24.6976 -27.6798 TIMING: 47477500 CPU: 56536.6, 0.00899261/step Wall: 56536.6, 0.00899261/step, 6.30107 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47477500 1879.1559 10287.7967 6886.2828 68.9458 -67662.7207 -759.0150 0.0000 0.0000 21936.4584 -27363.0960 309.9952 -49299.5544 -27183.3004 309.3843 -221.3188 -155.5198 311075.2131 -4.6818 -5.1766 PRESSURE: 47478000 224.073 -182.139 565.433 -182.139 -115.242 -170.078 565.433 -170.078 264.314 GPRESSURE: 47478000 326.536 -313.195 524.685 -145.831 -125.141 1.84483 354.156 -20.9671 262.516 PRESSAVG: 47478000 -54.5937 -46.3085 74.5103 -46.3085 23.6286 -46.264 74.5103 -46.264 13.8919 GPRESSAVG: 47478000 -55.0724 -44.3191 72.535 -48.2756 23.622 -47.8122 75.6396 -45.4986 13.5541 TIMING: 47478000 CPU: 56541.1, 0.00900548/step Wall: 56541.1, 0.00900548/step, 6.30884 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47478000 1882.9412 10285.4197 6949.1359 83.0648 -68020.2543 -466.5953 0.0000 0.0000 21903.3844 -27382.9036 309.5278 -49286.2880 -27203.1584 309.7997 124.3818 154.6371 311737.7341 -5.6911 -5.9655 PRESSURE: 47478500 -556.232 193.091 -173.184 193.091 -905.396 467.632 -173.184 467.632 -1.69629 GPRESSURE: 47478500 -579.18 -38.2666 -111.502 265.705 -686.805 312.039 -161.702 225.456 -133.954 PRESSAVG: 47478500 33.6382 -4.22315 -58.0753 -4.22315 -29.9837 50.3734 -58.0753 50.3734 -22.0355 GPRESSAVG: 47478500 33.4313 -5.15444 -56.9612 -5.35213 -31.7447 52.7628 -58.6084 48.3029 -22.3402 TIMING: 47478500 CPU: 56545.6, 0.00897313/step Wall: 56545.6, 0.00897313/step, 6.28493 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47478500 1893.6705 10269.7608 6870.1040 75.3397 -67613.1438 -797.1006 0.0000 0.0000 21892.0630 -27409.3064 309.3678 -49301.3694 -27232.3102 309.3771 -487.7747 -466.6462 310167.9629 -6.1270 -6.8845 LDB: ============= START OF LOAD BALANCING ============== 56551.2 LDB: ============== END OF LOAD BALANCING =============== 56551.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 56551.2 LDB: ============= START OF LOAD BALANCING ============== 56551.5 LDB: Largest compute 280 load 0.041073 is 13.6% of average load 0.301818 LDB: Average compute 0.011380 is 3.8% of average load 0.301818 LDB: TIME 56551.5 LOAD: AVG 0.301818 MAX 0.325119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56551.5 LOAD: AVG 0.301818 MAX 0.325119 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56551.6 LOAD: AVG 0.301818 MAX 0.318998 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56551.6 LDB: =============== DONE WITH MIGRATION ================ 56551.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47479000 -198.63 83.7599 276.846 83.7599 326.445 451.07 276.846 451.07 103.44 GPRESSURE: 47479000 -224.638 -15.5248 406.599 -51.1655 429.83 270.735 289.355 411.668 138.639 PRESSAVG: 47479000 -28.9823 -35.286 -12.6311 -35.286 32.8193 19.4472 -12.6311 19.4472 -10.1736 GPRESSAVG: 47479000 -31.9224 -37.047 -13.3206 -36.1808 33.5294 18.2707 -11.1016 19.7095 -8.96877 TIMING: 47479000 CPU: 56550.1, 0.00903937/step Wall: 56550.1, 0.00903937/step, 6.33007 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47479000 1861.3009 10447.0722 6863.5613 82.3483 -67840.8179 -667.2445 0.0000 0.0000 21949.0666 -27304.7132 310.1733 -49253.7798 -27130.7400 310.1101 77.0852 114.6105 311236.6242 -2.1122 -2.4540 PRESSURE: 47479500 -446.764 -84.5382 218.318 -84.5382 -560.468 -683.225 218.318 -683.225 -567.862 GPRESSURE: 47479500 -397.617 -139.859 272.87 96.4127 -527.485 -486.353 222.799 -351.922 -590.143 PRESSAVG: 47479500 -7.20719 -16.616 19.2694 -16.616 34.3256 5.63937 19.2694 5.63937 -6.45285 GPRESSAVG: 47479500 -7.30741 -16.2308 19.5529 -16.2522 36.3513 6.82168 17.3439 5.34376 -7.35023 TIMING: 47479500 CPU: 56554.6, 0.00893459/step Wall: 56554.6, 0.00893459/step, 6.25546 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47479500 1911.8051 10231.7739 6905.3530 86.1310 -67738.8988 -681.8121 0.0000 0.0000 21955.6801 -27329.9677 310.2668 -49285.6478 -27150.4330 311.2079 -525.0311 -505.0816 311565.3543 6.8885 7.2312 WRITING COORDINATES TO DCD FILE AT STEP 47480000 WRITING COORDINATES TO RESTART FILE AT STEP 47480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47480000 -168.091 -113.031 -49.7993 -113.031 265.922 -234.272 -49.7993 -234.272 71.1074 GPRESSURE: 47480000 -50.9854 -14.6797 -199.688 -36.6778 449.6 -335.789 -178.737 -54.9794 -124.493 PRESSAVG: 47480000 -46.0986 7.36679 -44.3056 7.36679 -14.7032 55.7266 -44.3056 55.7266 -29.7511 GPRESSAVG: 47480000 -44.2768 6.86834 -45.2032 6.82347 -14.1791 55.4494 -42.6549 54.0331 -30.8537 TIMING: 47480000 CPU: 56559.1, 0.00896329/step Wall: 56559.1, 0.00896329/step, 6.2743 hours remaining, 3762.992188 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: 47480000 1908.1643 10201.6750 6907.1762 83.3859 -67735.0782 -666.5260 0.0000 0.0000 21865.5902 -27435.6126 308.9937 -49301.2028 -27264.6825 309.0678 56.3128 91.3741 311347.3011 -30.1843 -29.7699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47480000 PRESSURE: 47480500 127.9 223.475 306.174 223.475 -229.842 124.049 306.174 124.049 240.534 GPRESSURE: 47480500 134.875 341.515 294.099 90.7574 -257.175 190.552 413.021 124.485 371.89 PRESSAVG: 47480500 -76.049 57.242 18.2512 57.242 55.0196 21.0696 18.2512 21.0696 7.26726 GPRESSAVG: 47480500 -76.6807 56.9328 19.659 58.7339 55.8443 21.3206 16.8641 22.2772 6.33519 TIMING: 47480500 CPU: 56563.5, 0.00888959/step Wall: 56563.5, 0.00888959/step, 6.22148 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47480500 1862.7164 10369.9476 6925.7490 71.9362 -68025.9775 -543.5068 0.0000 0.0000 21852.0050 -27487.1302 308.8017 -49339.1352 -27315.1152 308.6291 46.1976 83.1966 311502.9256 -4.5874 -4.8337 LDB: ============= START OF LOAD BALANCING ============== 56565.5 LDB: ============== END OF LOAD BALANCING =============== 56565.5 LDB: =============== DONE WITH MIGRATION ================ 56565.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56565.8 LDB: Largest compute 280 load 0.042786 is 14.2% of average load 0.300371 LDB: Average compute 0.011342 is 3.8% of average load 0.300371 LDB: TIME 56565.8 LOAD: AVG 0.300371 MAX 0.320892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56565.9 LOAD: AVG 0.300371 MAX 0.320892 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56565.9 LOAD: AVG 0.300371 MAX 0.318018 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56565.9 LDB: =============== DONE WITH MIGRATION ================ 56565.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47481000 10.8229 -164.018 259.551 -164.018 166.948 230.489 259.551 230.489 122.657 GPRESSURE: 47481000 -41.8714 137.081 72.2623 -244.876 234.172 287.081 63.8189 177.145 92.9247 PRESSAVG: 47481000 -107.659 25.5673 3.05396 25.5673 46.7087 54.5779 3.05396 54.5779 -23.4878 GPRESSAVG: 47481000 -107.217 26.0893 4.37254 23.7397 44.4683 54.8605 3.83227 51.4042 -23.1394 TIMING: 47481000 CPU: 56568, 0.00891332/step Wall: 56568, 0.00891332/step, 6.23685 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47481000 1805.4717 10322.8882 6895.6547 93.2286 -67703.6145 -791.4943 0.0000 0.0000 21946.5355 -27431.3302 310.1376 -49377.8657 -27254.9157 308.7414 100.1427 95.0750 311028.7813 -28.1460 -28.6292 PRESSURE: 47481500 -234.402 -76.6491 -458.527 -76.6491 129.541 -321.796 -458.527 -321.796 255.098 GPRESSURE: 47481500 -2.75645 -115.697 -317.328 -19.5061 130.761 -364.411 -408.302 -221.171 128.424 PRESSAVG: 47481500 26.7052 21.7963 -10.3233 21.7963 -17.307 28.455 -10.3233 28.455 37.2198 GPRESSAVG: 47481500 27.7549 18.7288 -9.99528 22.7272 -15.3339 28.0234 -8.40689 31.4745 35.7335 TIMING: 47481500 CPU: 56572.5, 0.00904227/step Wall: 56572.5, 0.00904227/step, 6.32582 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47481500 1893.7083 10336.5883 6894.3522 94.5489 -68078.2288 -461.4854 0.0000 0.0000 21853.1507 -27467.3657 308.8179 -49320.5164 -27302.1464 308.8937 50.0790 85.4763 309804.2881 15.5393 16.0515 PRESSURE: 47482000 941.3 -5.87011 66.757 -5.87011 -152.42 -199.49 66.757 -199.49 -522.488 GPRESSURE: 47482000 927.391 -109.936 267.274 -21.5498 -167.66 -218.729 -85.4974 -84.427 -419.855 PRESSAVG: 47482000 -55.8698 36.0072 -11.3088 36.0072 29.303 -39.766 -11.3088 -39.766 10.2623 GPRESSAVG: 47482000 -55.7202 36.7894 -11.0197 35.4008 31.1868 -39.731 -10.931 -40.1209 11.432 TIMING: 47482000 CPU: 56577, 0.0089104/step Wall: 56577, 0.0089104/step, 6.23233 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47482000 1907.9176 10365.6631 6841.4119 90.8160 -67964.3120 -542.9181 0.0000 0.0000 21976.3050 -27325.1165 310.5583 -49301.4215 -27150.8012 309.7676 88.7977 113.2920 310649.1328 -5.4348 -4.3671 LDB: ============= START OF LOAD BALANCING ============== 56579.8 LDB: ============== END OF LOAD BALANCING =============== 56579.8 LDB: =============== DONE WITH MIGRATION ================ 56579.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56580.2 LDB: Largest compute 280 load 0.041391 is 13.7% of average load 0.301903 LDB: Average compute 0.011368 is 3.8% of average load 0.301903 LDB: TIME 56580.2 LOAD: AVG 0.301903 MAX 0.323463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56580.2 LOAD: AVG 0.301903 MAX 0.323463 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56580.2 LOAD: AVG 0.301903 MAX 0.319039 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56580.2 LDB: =============== DONE WITH MIGRATION ================ 56580.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47482500 155.594 -55.0457 -26.6575 -55.0457 294.766 -61.3827 -26.6575 -61.3827 -260.211 GPRESSURE: 47482500 198.228 -165.312 -114.402 -129.728 271.251 -49.5848 -59.3107 -418.837 -226.314 PRESSAVG: 47482500 -22.9071 56.5969 -44.7134 56.5969 60.4776 48.3757 -44.7134 48.3757 -6.11437 GPRESSAVG: 47482500 -21.3286 54.8971 -43.9649 56.7919 58.4791 49.7475 -44.2978 49.2678 -5.42704 TIMING: 47482500 CPU: 56581.4, 0.00894734/step Wall: 56581.4, 0.00894734/step, 6.25693 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47482500 1895.1639 10270.5319 6861.4646 90.6537 -67794.9652 -664.6006 0.0000 0.0000 21917.3302 -27424.4215 309.7249 -49341.7517 -27253.7809 309.5732 63.3831 81.0549 309545.5455 10.4854 10.5745 PRESSURE: 47483000 268.212 108.077 83.0756 108.077 814.085 264.443 83.0756 264.443 -181.374 GPRESSURE: 47483000 332.884 124.682 -117.438 220.355 645.329 80.2374 -72.7464 350.633 -19.5963 PRESSAVG: 47483000 -38.7692 -25.8744 8.97126 -25.8744 25.8152 26.9086 8.97126 26.9086 -20.8005 GPRESSAVG: 47483000 -38.2912 -25.1959 8.35935 -25.3144 25.2163 27.1221 9.07177 26.7339 -19.4809 TIMING: 47483000 CPU: 56585.9, 0.00891639/step Wall: 56585.9, 0.00891639/step, 6.23404 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47483000 1847.4910 10391.1342 6828.6974 96.3922 -67624.7291 -658.1406 0.0000 0.0000 21904.0087 -27215.1463 309.5366 -49119.1550 -27047.3983 310.3165 300.3074 319.5387 311731.3671 -11.2515 -10.8520 PRESSURE: 47483500 433.642 -239.192 -59.7287 -239.192 495.324 -494.953 -59.7287 -494.953 213.475 GPRESSURE: 47483500 477.933 -264.089 -125.687 -315.224 541.266 -404.833 -64.2586 -363.212 191.703 PRESSAVG: 47483500 -29.5645 36.8094 2.10853 36.8094 -20.7008 5.2879 2.10853 5.2879 15.6203 GPRESSAVG: 47483500 -26.5935 38.6667 3.39438 34.7331 -20.2365 6.52454 0.841962 3.91305 15.1048 TIMING: 47483500 CPU: 56590.4, 0.00893438/step Wall: 56590.4, 0.00893439/step, 6.24538 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47483500 1838.5928 10346.6983 6915.3913 80.9804 -67917.5330 -389.4577 0.0000 0.0000 21960.2565 -27165.0715 310.3315 -49125.3279 -26995.5048 310.7264 380.8136 403.6342 310925.2081 -11.5483 -10.5750 LDB: ============= START OF LOAD BALANCING ============== 56594.1 LDB: ============== END OF LOAD BALANCING =============== 56594.1 LDB: =============== DONE WITH MIGRATION ================ 56594.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56594.5 LDB: Largest compute 280 load 0.040562 is 13.5% of average load 0.299724 LDB: Average compute 0.011363 is 3.8% of average load 0.299724 LDB: TIME 56594.5 LOAD: AVG 0.299724 MAX 0.324083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3762.99 MB LDB: TIME 56594.5 LOAD: AVG 0.299724 MAX 0.324083 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: TIME 56594.5 LOAD: AVG 0.299724 MAX 0.317691 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3762.99 MB LDB: ============== END OF LOAD BALANCING =============== 56594.5 LDB: =============== DONE WITH MIGRATION ================ 56594.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47484000 686.547 -15.6969 408.018 -15.6969 157.476 -70.707 408.018 -70.707 -72.2505 GPRESSURE: 47484000 653.788 -141.27 252.146 -85.9799 257.19 -85.9177 309.538 -73.0662 -61.1122 PRESSAVG: 47484000 15.0659 -11.0647 5.64895 -11.0647 -13.5858 16.8536 5.64895 16.8536 -5.87849 GPRESSAVG: 47484000 13.6073 -12.8156 5.69687 -9.38982 -11.8183 17.3805 4.85464 18.8641 -5.00337 TIMING: 47484000 CPU: 56594.8, 0.00892035/step Wall: 56594.8, 0.00892035/step, 6.23433 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47484000 1892.8932 10385.5707 6870.9135 78.2425 -67861.0192 -577.6070 0.0000 0.0000 21971.9326 -27239.0737 310.4965 -49211.0063 -27061.0993 310.4491 257.2575 283.2888 311136.6197 -1.4661 -1.0714 PRESSURE: 47484500 277.723 -40.7095 -135.87 -40.7095 826.394 -321.357 -135.87 -321.357 306.171 GPRESSURE: 47484500 481.865 49.5097 -164.97 -56.7076 778.282 -259.429 -21.4862 -161.472 165.325 PRESSAVG: 47484500 -68.118 -12.0684 23.5132 -12.0684 77.1125 28.7423 23.5132 28.7423 20.7293 GPRESSAVG: 47484500 -68.2749 -10.6284 24.9107 -14.3765 74.8021 28.5484 23.1332 30.6574 22.672 TIMING: 47484500 CPU: 56599.3, 0.00887597/step Wall: 56599.3, 0.00887597/step, 6.20208 hours remaining, 3762.992188 MB of memory in use. ENERGY: 47484500 1860.8108 10362.3069 6876.8628 86.4609 -67958.1131 -439.4876 0.0000 0.0000 21965.1537 -27246.0057 310.4007 -49211.1593 -27075.9371 310.5398 470.0961 475.1574 310073.8421 9.9079 9.7331 WRITING COORDINATES TO DCD FILE AT STEP 47485000 WRITING COORDINATES TO RESTART FILE AT STEP 47485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47485000 -95.6584 -189.637 -2.25286 -189.637 -207.254 -357.112 -2.25286 -357.112 -153.656 GPRESSURE: 47485000 -24.0258 -193.373 35.0238 -238.14 -188.166 -192.621 -74.1514 -416.131 -185.011 PRESSAVG: 47485000 -21.1939 53.4334 -16.749 53.4334 47.8023 28.9931 -16.749 28.9931 -26.9072 GPRESSAVG: 47485000 -22.7886 53.2009 -16.9131 54.4822 47.0994 28.7853 -16.604 28.8822 -26.7587 TIMING: 47485000 CPU: 56603.7, 0.00888281/step Wall: 56603.7, 0.00888281/step, 6.20563 hours remaining, 3763.128906 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: 47485000 1858.3732 10403.2788 6835.2600 83.2106 -67965.6516 -524.8922 0.0000 0.0000 21945.8779 -27364.5433 310.1283 -49310.4212 -27187.5039 310.3291 -152.1894 -132.4010 311739.0319 -0.0996 -0.8159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47485000 LDB: ============= START OF LOAD BALANCING ============== 56608.3 LDB: ============== END OF LOAD BALANCING =============== 56608.3 LDB: =============== DONE WITH MIGRATION ================ 56608.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56608.7 LDB: Largest compute 280 load 0.042278 is 14.0% of average load 0.301119 LDB: Average compute 0.011380 is 3.8% of average load 0.301119 LDB: TIME 56608.7 LOAD: AVG 0.301119 MAX 0.327469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56608.7 LOAD: AVG 0.301119 MAX 0.327469 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56608.7 LOAD: AVG 0.301119 MAX 0.318484 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56608.7 LDB: =============== DONE WITH MIGRATION ================ 56608.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47485500 -217.378 -305.957 -209.796 -305.957 -329.409 -314.792 -209.796 -314.792 -285.349 GPRESSURE: 47485500 -219.984 -347.025 -48.1236 -77.768 -278.427 -348.85 -377.668 -226.258 -289.82 PRESSAVG: 47485500 -88.8524 -41.1971 38.1059 -41.1971 59.492 27.1099 38.1059 27.1099 -17.5808 GPRESSAVG: 47485500 -89.4201 -41.9269 36.3058 -40.1383 62.4201 27.9801 37.363 25.7494 -18.6868 TIMING: 47485500 CPU: 56608.2, 0.00894806/step Wall: 56608.2, 0.00894806/step, 6.24997 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47485500 1942.6721 10392.1571 6840.7434 88.5645 -67720.9970 -602.7200 0.0000 0.0000 21967.5715 -27092.0084 310.4348 -49059.5799 -26924.5492 310.5785 -277.3790 -262.7436 311743.4852 -15.6471 -15.2289 PRESSURE: 47486000 -638.805 15.6661 174.967 15.6661 -17.5729 222.748 174.967 222.748 -294.723 GPRESSURE: 47486000 -639.733 101.548 359.188 171.869 42.3833 180.72 -208.439 239.266 -296.132 PRESSAVG: 47486000 -38.7717 -18.0371 39.8825 -18.0371 38.6817 53.7702 39.8825 53.7702 1.16891 GPRESSAVG: 47486000 -35.5621 -18.0606 39.1708 -18.3792 37.6618 54.0261 40.4302 54.2928 1.85789 TIMING: 47486000 CPU: 56612.7, 0.00897006/step Wall: 56612.7, 0.00897006/step, 6.26409 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47486000 1893.5855 10336.3047 6848.2662 75.8860 -67690.4650 -591.1916 0.0000 0.0000 21885.5254 -27242.0889 309.2754 -49127.6143 -27063.0714 310.7359 -317.0334 -297.8272 311903.8288 0.3597 1.3192 PRESSURE: 47486500 -149.803 222.676 -146.394 222.676 -85.346 274.081 -146.394 274.081 247.244 GPRESSURE: 47486500 -0.301184 253.822 -131.781 89.289 -124.962 24.799 -22.4799 383.618 178.974 PRESSAVG: 47486500 -70.3751 -14.1982 -29.4881 -14.1982 20.8847 63.827 -29.4881 63.827 18.0737 GPRESSAVG: 47486500 -72.9019 -15.311 -26.4324 -16.0427 21.1918 62.4847 -29.1155 63.6016 15.6917 TIMING: 47486500 CPU: 56617.1, 0.0089392/step Wall: 56617.1, 0.0089392/step, 6.2413 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47486500 1875.1465 10408.2841 6866.2603 79.4104 -67789.2559 -580.8600 0.0000 0.0000 22157.1758 -26983.8388 313.1142 -49141.0146 -26805.5832 311.4979 4.0315 17.9033 310812.5667 -10.4722 -12.0061 LDB: ============= START OF LOAD BALANCING ============== 56622.6 LDB: ============== END OF LOAD BALANCING =============== 56622.6 LDB: =============== DONE WITH MIGRATION ================ 56622.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56623 LDB: Largest compute 280 load 0.042610 is 14.1% of average load 0.301787 LDB: Average compute 0.011400 is 3.8% of average load 0.301787 LDB: TIME 56623 LOAD: AVG 0.301787 MAX 0.334082 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56623 LOAD: AVG 0.301787 MAX 0.334082 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56623 LOAD: AVG 0.301787 MAX 0.317599 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56623 LDB: =============== DONE WITH MIGRATION ================ 56623 Info: useSync: 1 useProxySync: 0 PRESSURE: 47487000 -769.301 -308.832 -102.606 -308.832 -314.679 210.953 -102.606 210.953 -75.2456 GPRESSURE: 47487000 -693.424 -321.207 -31.6316 -190.172 -569.969 153.147 -165.484 151.868 95.7295 PRESSAVG: 47487000 -33.4917 32.2625 -53.7833 32.2625 14.29 2.9379 -53.7833 2.9379 -8.89857 GPRESSAVG: 47487000 -32.1414 34.8023 -54.3443 34.0346 15.2466 3.44841 -52.5101 3.22625 -7.86081 TIMING: 47487000 CPU: 56621.6, 0.00891279/step Wall: 56621.6, 0.00891279/step, 6.22162 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47487000 1926.1066 10460.8985 6856.0099 75.2686 -67950.0553 -621.1336 0.0000 0.0000 22159.1335 -27093.7717 313.1419 -49252.9051 -26921.2092 312.1432 -386.4082 -389.2211 311022.3601 -9.3668 -8.2519 PRESSURE: 47487500 132.423 260.039 -324.131 260.039 -301.252 -240.717 -324.131 -240.717 -330.044 GPRESSURE: 47487500 -35.7172 255.802 -200.987 49.6968 -237.716 -4.02362 -317.29 -180.616 -200.447 PRESSAVG: 47487500 27.4853 9.97854 11.0302 9.97854 -21.1733 26.7899 11.0302 26.7899 30.8377 GPRESSAVG: 47487500 27.0478 8.12492 9.87871 10.9338 -19.8137 28.5659 13.4251 29.4083 30.5825 TIMING: 47487500 CPU: 56626.1, 0.00905196/step Wall: 56626.1, 0.00905196/step, 6.31751 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47487500 1901.0271 10232.3726 6850.6038 91.7551 -67554.2014 -708.5392 0.0000 0.0000 22032.6194 -27154.3625 311.3541 -49186.9819 -26982.6936 311.6748 -166.2909 -157.9598 311452.4391 12.3832 12.6055 PRESSURE: 47488000 760.842 30.4117 175.685 30.4117 30.3489 -131.053 175.685 -131.053 355.346 GPRESSURE: 47488000 498.651 116.36 206.414 -49.1051 150.891 -91.6582 -12.0333 49.1162 477.455 PRESSAVG: 47488000 68.1127 -21.4442 -63.4978 -21.4442 -71.517 -1.05356 -63.4978 -1.05356 0.68335 GPRESSAVG: 47488000 67.5223 -18.8301 -60.8723 -19.4174 -73.4374 -1.31608 -62.8792 -0.290493 -0.13347 TIMING: 47488000 CPU: 56630.6, 0.00896448/step Wall: 56630.6, 0.00896448/step, 6.25521 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47488000 1891.5288 10235.7285 6887.7936 89.2536 -67530.1277 -771.9828 0.0000 0.0000 21935.6494 -27262.1566 309.9837 -49197.8061 -27082.0544 310.9035 382.1789 375.6659 311340.0277 -0.9070 -2.0162 PRESSURE: 47488500 293.418 -154.408 -531.959 -154.408 180.662 84.9296 -531.959 84.9296 42.6765 GPRESSURE: 47488500 272.272 -347.366 -430.683 23.3357 269.584 160.061 -447.838 -133.472 102.566 PRESSAVG: 47488500 54.7193 49.1295 70.3721 49.1295 -9.48371 -67.0145 70.3721 -67.0145 30.9721 GPRESSAVG: 47488500 54.7197 48.159 69.6366 50.0067 -10.5693 -67.517 69.5945 -65.7181 33.436 TIMING: 47488500 CPU: 56635.1, 0.00893617/step Wall: 56635.1, 0.00893617/step, 6.23422 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47488500 1915.1924 10327.2097 6823.6153 70.0817 -67873.4905 -532.9608 0.0000 0.0000 21974.4615 -27295.8908 310.5322 -49270.3523 -27126.4523 309.7078 172.2523 214.8073 310560.3826 25.4026 25.8621 LDB: ============= START OF LOAD BALANCING ============== 56637 LDB: ============== END OF LOAD BALANCING =============== 56637 LDB: =============== DONE WITH MIGRATION ================ 56637 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56637.4 LDB: Largest compute 280 load 0.044369 is 14.8% of average load 0.300726 LDB: Average compute 0.011358 is 3.8% of average load 0.300726 LDB: TIME 56637.4 LOAD: AVG 0.300726 MAX 0.323457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56637.4 LOAD: AVG 0.300726 MAX 0.323457 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56637.4 LOAD: AVG 0.300726 MAX 0.318594 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56637.4 LDB: =============== DONE WITH MIGRATION ================ 56637.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47489000 519.899 352.387 -269.91 352.387 -119.662 -289.82 -269.91 -289.82 -367.227 GPRESSURE: 47489000 385.014 379.487 -100.076 170.672 38.8804 -359.021 -76.7571 -284.801 -326.485 PRESSAVG: 47489000 26.3835 12.2276 18.1676 12.2276 -4.3112 17.3845 18.1676 17.3845 -9.3041 GPRESSAVG: 47489000 28.0547 15.2484 18.8438 9.44848 -3.02075 16.8863 18.7402 16.3254 -11.4539 TIMING: 47489000 CPU: 56639.5, 0.00889143/step Wall: 56639.5, 0.00889143/step, 6.20177 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47489000 1838.4799 10288.7835 6899.8228 78.1590 -67704.3022 -606.0184 0.0000 0.0000 21874.1862 -27330.8891 309.1152 -49205.0753 -27157.1416 309.5520 11.0034 32.4700 311604.3872 4.2561 4.5267 PRESSURE: 47489500 213.022 -285.136 294.573 -285.136 -154.958 -179.325 294.573 -179.325 -609.05 GPRESSURE: 47489500 393.013 -357.325 322.367 -40.0378 -283.142 -117.668 134.742 5.6246 -631.232 PRESSAVG: 47489500 14.7855 -6.78633 3.71882 -6.78633 -48.9371 14.7436 3.71882 14.7436 -17.7951 GPRESSAVG: 47489500 14.6229 -7.29934 2.41692 -6.25725 -48.4318 15.9392 2.08374 13.3742 -18.9479 TIMING: 47489500 CPU: 56644, 0.00891352/step Wall: 56644, 0.00891352/step, 6.21594 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47489500 1872.2107 10386.9368 6881.8153 83.1593 -67830.0111 -590.9886 0.0000 0.0000 21865.3781 -27331.4995 308.9907 -49196.8776 -27164.2763 310.3003 -183.6620 -173.7869 313153.3590 -17.3156 -17.5856 WRITING COORDINATES TO DCD FILE AT STEP 47490000 WRITING COORDINATES TO RESTART FILE AT STEP 47490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47490000 -1114.42 0.72043 -45.417 0.72043 220.121 50.934 -45.417 50.934 -720.079 GPRESSURE: 47490000 -938.204 -87.5006 -137.894 102.747 79.2924 -41.4241 309.974 -12.523 -704.522 PRESSAVG: 47490000 -24.1417 -5.39365 50.5661 -5.39365 13.6195 28.7342 50.5661 28.7342 12.6797 GPRESSAVG: 47490000 -21.5476 -4.156 52.543 -6.15933 12.7745 27.614 52.462 28.5605 13.4011 TIMING: 47490000 CPU: 56648.5, 0.00897016/step Wall: 56648.5, 0.00897016/step, 6.25419 hours remaining, 3763.128906 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: 47490000 1908.8015 10314.5350 6824.6754 76.4449 -67484.2670 -802.2936 0.0000 0.0000 22044.4603 -27117.6435 311.5214 -49162.1038 -26946.6586 310.6103 -538.1264 -521.1444 311824.3986 0.7192 1.5426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47490000 LDB: ============= START OF LOAD BALANCING ============== 56651.3 LDB: ============== END OF LOAD BALANCING =============== 56651.3 LDB: =============== DONE WITH MIGRATION ================ 56651.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56651.7 LDB: Largest compute 280 load 0.044008 is 14.6% of average load 0.301155 LDB: Average compute 0.011365 is 3.8% of average load 0.301155 LDB: TIME 56651.7 LOAD: AVG 0.301155 MAX 0.330538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56651.7 LOAD: AVG 0.301155 MAX 0.330538 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56651.7 LOAD: AVG 0.301155 MAX 0.31917 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56651.7 LDB: =============== DONE WITH MIGRATION ================ 56651.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47490500 -779.116 114.714 127.382 114.714 -381.945 146.266 127.382 146.266 -351.116 GPRESSURE: 47490500 -581.755 175.188 234.85 -25.7044 -556.445 240.873 14.0548 -39.5609 -430.037 PRESSAVG: 47490500 -61.004 -62.281 -31.0958 -62.281 77.0156 2.60602 -31.0958 2.60602 19.0463 GPRESSAVG: 47490500 -62.5574 -62.6772 -30.5478 -64.8421 76.9138 1.44959 -32.1355 3.31342 19.7215 TIMING: 47490500 CPU: 56652.9, 0.00895053/step Wall: 56652.9, 0.00895053/step, 6.23926 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47490500 1852.2645 10364.7615 6904.1089 81.0280 -67823.7236 -617.8999 0.0000 0.0000 22080.1637 -27159.2970 312.0259 -49239.4606 -26979.5930 310.7476 -504.0590 -522.7458 311887.8555 11.6860 11.3593 PRESSURE: 47491000 138.554 109.293 210.319 109.293 -1.20004 -140.169 210.319 -140.169 -358.429 GPRESSURE: 47491000 182.488 141.844 15.4078 128.27 -11.4422 -36.1103 108.308 -124.377 -402.369 PRESSAVG: 47491000 -44.5505 12.6896 39.8533 12.6896 61.1227 37.1653 39.8533 37.1653 -3.04404 GPRESSAVG: 47491000 -45.6486 13.0781 41.6452 12.757 60.7473 35.8581 41.1119 36.6659 -4.59784 TIMING: 47491000 CPU: 56657.4, 0.00889109/step Wall: 56657.4, 0.00889109/step, 6.1966 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47491000 1909.3954 10412.0777 6899.7823 87.5482 -67620.0225 -679.6199 0.0000 0.0000 21873.9808 -27116.8580 309.1123 -48990.8388 -26933.8492 311.4546 -73.6917 -77.1075 312644.1361 4.5094 3.5003 PRESSURE: 47491500 36.7297 -77.8623 -269.154 -77.8623 282.16 375.244 -269.154 375.244 335.008 GPRESSURE: 47491500 80.8104 -248.652 -255.939 -26.684 392.444 339.692 -141.758 302.966 232.477 PRESSAVG: 47491500 -58.8892 15.494 8.11616 15.494 137.604 -19.2634 8.11616 -19.2634 -3.00986 GPRESSAVG: 47491500 -61.5121 14.861 8.62326 17.8929 137.76 -19.0847 9.17237 -20.1644 -4.37341 TIMING: 47491500 CPU: 56661.8, 0.00891754/step Wall: 56661.8, 0.00891754/step, 6.21379 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47491500 1849.4175 10299.0646 6874.7812 90.6876 -67847.3491 -500.0762 0.0000 0.0000 21966.3705 -27267.1039 310.4179 -49233.4744 -27097.4127 310.1973 217.9660 235.2438 312260.5121 25.2350 23.9583 LDB: ============= START OF LOAD BALANCING ============== 56665.6 LDB: ============== END OF LOAD BALANCING =============== 56665.6 LDB: =============== DONE WITH MIGRATION ================ 56665.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56665.9 LDB: Largest compute 280 load 0.040824 is 13.6% of average load 0.300050 LDB: Average compute 0.011391 is 3.8% of average load 0.300050 LDB: TIME 56665.9 LOAD: AVG 0.30005 MAX 0.328018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56665.9 LOAD: AVG 0.30005 MAX 0.328018 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56665.9 LOAD: AVG 0.30005 MAX 0.317569 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56665.9 LDB: =============== DONE WITH MIGRATION ================ 56665.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47492000 -55.3342 212.936 161.91 212.936 -152.677 -500.357 161.91 -500.357 -348.338 GPRESSURE: 47492000 -132.497 112.206 12.2959 219.148 -66.3612 -391.443 136.083 -385.363 -311.847 PRESSAVG: 47492000 -48.6083 42.8967 -31.4995 42.8967 39.9249 4.7563 -31.4995 4.7563 -18.6462 GPRESSAVG: 47492000 -49.4874 43.3655 -31.6548 41.3362 40.9721 6.33041 -34.1612 4.19524 -17.4276 TIMING: 47492000 CPU: 56666.3, 0.0089139/step Wall: 56666.3, 0.0089139/step, 6.21002 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47492000 1835.7639 10277.7622 6836.4364 88.6340 -67647.8101 -651.9817 0.0000 0.0000 21957.0040 -27304.1913 310.2855 -49261.1953 -27135.5284 309.5212 -185.4496 -170.2350 311453.6651 -9.1098 -8.6476 PRESSURE: 47492500 -343.322 -153.075 175.316 -153.075 -373.259 -136.868 175.316 -136.868 -253.215 GPRESSURE: 47492500 -178.61 143.622 247.455 -84.11 -290.947 -290.573 171.745 -281.263 -375.174 PRESSAVG: 47492500 -78.9606 -17.3641 -26.1035 -17.3641 100.733 14.6775 -26.1035 14.6775 12.1142 GPRESSAVG: 47492500 -78.8939 -16.9594 -27.3236 -16.5286 101.709 14.7009 -27.8325 16.2229 11.767 TIMING: 47492500 CPU: 56670.7, 0.00887415/step Wall: 56670.7, 0.00887415/step, 6.18109 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47492500 1813.5209 10394.4295 6807.0504 82.0615 -67543.2545 -793.5713 0.0000 0.0000 21917.1137 -27322.6498 309.7218 -49239.7635 -27150.5128 309.7338 -323.2654 -281.5772 312319.0686 11.2954 11.5274 PRESSURE: 47493000 -24.946 -270.233 -80.1864 -270.233 459.293 -283.338 -80.1864 -283.338 399.741 GPRESSURE: 47493000 -23.2363 -339.186 -86.6273 -391.792 529.098 -323.755 -72.301 -241.236 371.111 PRESSAVG: 47493000 -43.0712 63.6483 -65.214 63.6483 52.0762 72.0243 -65.214 72.0243 -38.0765 GPRESSAVG: 47493000 -44.0707 62.2044 -65.1115 63.4769 52.6436 72.1427 -64.0888 72.4079 -36.1145 TIMING: 47493000 CPU: 56675.2, 0.00892496/step Wall: 56675.2, 0.00892496/step, 6.21524 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47493000 1889.1190 10423.0335 6867.9732 85.6807 -67765.4093 -651.6270 0.0000 0.0000 22025.1660 -27126.0640 311.2487 -49151.2300 -26965.2530 310.2462 278.0291 292.3240 311876.6257 -9.6905 -9.1805 LDB: ============= START OF LOAD BALANCING ============== 56679.8 LDB: ============== END OF LOAD BALANCING =============== 56679.8 LDB: =============== DONE WITH MIGRATION ================ 56679.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56680.2 LDB: Largest compute 280 load 0.038858 is 12.9% of average load 0.300771 LDB: Average compute 0.011369 is 3.8% of average load 0.300771 LDB: TIME 56680.2 LOAD: AVG 0.300771 MAX 0.331125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56680.2 LOAD: AVG 0.300771 MAX 0.331125 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56680.2 LOAD: AVG 0.300771 MAX 0.317236 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56680.2 LDB: =============== DONE WITH MIGRATION ================ 56680.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47493500 -113.088 149.451 181.604 149.451 319.371 86.9946 181.604 86.9946 574.989 GPRESSURE: 47493500 12.698 -14.9445 131.162 191.857 221.925 1.31597 -47.3835 336.564 596.781 PRESSAVG: 47493500 -0.419878 -16.3273 50.5824 -16.3273 35.1779 79.1716 50.5824 79.1716 -15.9516 GPRESSAVG: 47493500 -0.531346 -15.5311 50.7018 -17.4618 37.2153 78.0757 51.7029 79.4689 -14.0622 TIMING: 47493500 CPU: 56679.7, 0.00890586/step Wall: 56679.7, 0.00890586/step, 6.2007 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47493500 1885.3039 10320.8221 6869.9603 92.6854 -67620.0482 -770.9841 0.0000 0.0000 22165.9740 -27056.2865 313.2386 -49222.2605 -26883.4533 311.3926 260.4240 277.1347 310526.4187 6.2688 7.5406 PRESSURE: 47494000 13.4345 436.061 60.6607 436.061 -105.878 66.7154 60.6607 66.7154 358.222 GPRESSURE: 47494000 -39.0783 384.142 49.7902 476.487 -32.8026 -25.1382 72.8233 12.0236 386.323 PRESSAVG: 47494000 -51.8523 71.6579 5.35039 71.6579 78.0063 57.6427 5.35039 57.6427 7.53396 GPRESSAVG: 47494000 -52.652 71.469 6.65569 70.4475 78.0112 56.4038 5.34737 56.6485 7.88993 TIMING: 47494000 CPU: 56684.1, 0.00888764/step Wall: 56684.1, 0.00888764/step, 6.18678 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47494000 1852.4839 10190.8173 6876.7068 74.7465 -67670.5620 -724.0368 0.0000 0.0000 22001.2490 -27398.5953 310.9108 -49399.8443 -27229.1141 309.9620 88.5927 104.8140 310648.2170 11.2293 11.0830 PRESSURE: 47494500 28.2924 -74.4348 -229.466 -74.4348 14.2989 182.389 -229.466 182.389 133.58 GPRESSURE: 47494500 25.5918 -249.4 -155.001 -159.624 148.675 190.545 -156.402 214.046 98.7015 PRESSAVG: 47494500 -58.5111 3.59622 4.21497 3.59622 53.756 112.861 4.21497 112.861 15.8331 GPRESSAVG: 47494500 -58.6194 2.32319 3.22086 5.93605 53.9756 112.567 4.96705 114.582 16.4354 TIMING: 47494500 CPU: 56688.5, 0.0088958/step Wall: 56688.5, 0.0088958/step, 6.19123 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47494500 1881.9200 10399.2715 6835.7117 92.6047 -67551.6316 -707.0895 0.0000 0.0000 21944.9247 -27104.2884 310.1148 -49049.2132 -26934.0184 309.8280 58.7236 90.9895 312893.9797 3.6926 3.9305 LDB: ============= START OF LOAD BALANCING ============== 56694 LDB: ============== END OF LOAD BALANCING =============== 56694 LDB: =============== DONE WITH MIGRATION ================ 56694 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56694.4 LDB: Largest compute 280 load 0.041337 is 13.8% of average load 0.299713 LDB: Average compute 0.011332 is 3.8% of average load 0.299713 LDB: TIME 56694.4 LOAD: AVG 0.299713 MAX 0.326352 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56694.4 LOAD: AVG 0.299713 MAX 0.326352 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56694.4 LOAD: AVG 0.299713 MAX 0.317665 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56694.4 LDB: =============== DONE WITH MIGRATION ================ 56694.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47495000 WRITING COORDINATES TO RESTART FILE AT STEP 47495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47495000 -52.2115 76.4764 -64.1686 76.4764 -345.793 6.27282 -64.1686 6.27282 -373.211 GPRESSURE: 47495000 -120.296 -12.2307 125.105 -102.351 -219.694 56.8209 -22.2491 -60.3067 -358.167 PRESSAVG: 47495000 -36.2378 -18.7611 68.6757 -18.7611 51.4102 2.64913 68.6757 2.64913 0.884891 GPRESSAVG: 47495000 -35.4249 -19.0561 68.7591 -20.3649 53.336 1.99716 68.7372 0.797055 0.791551 TIMING: 47495000 CPU: 56693, 0.00896427/step Wall: 56693, 0.00896427/step, 6.23764 hours remaining, 3763.128906 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: 47495000 1904.9909 10448.1708 6981.0763 89.0430 -67784.7998 -623.3784 0.0000 0.0000 21968.1006 -27016.7965 310.4423 -48984.8971 -26859.2017 311.5974 -257.0720 -232.7192 310980.9247 5.3524 6.2342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47495000 PRESSURE: 47495500 -372.63 -408.86 147.39 -408.86 -405.885 -79.6169 147.39 -79.6169 -111.752 GPRESSURE: 47495500 -355.417 -242.009 -27.5586 -320.951 -397.494 -109.977 70.7886 -176.12 -40.4414 PRESSAVG: 47495500 -11.395 29.6631 -32.0325 29.6631 37.9583 34.1204 -32.0325 34.1204 7.70743 GPRESSAVG: 47495500 -10.9506 30.3097 -30.7868 31.9989 38.3353 33.2624 -32.2117 36.202 6.70751 TIMING: 47495500 CPU: 56697.5, 0.0089909/step Wall: 56697.5, 0.0089909/step, 6.25492 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47495500 1838.5100 10476.2871 6887.9994 77.0120 -67690.6080 -654.0083 0.0000 0.0000 22059.5036 -27005.3042 311.7340 -49064.8077 -26834.4191 311.2243 -296.7557 -264.4509 310984.3444 11.4236 11.3641 PRESSURE: 47496000 520.642 -73.3098 72.4403 -73.3098 410.16 251.803 72.4403 251.803 -187.444 GPRESSURE: 47496000 424.438 16.1667 87.8659 -102.341 392.053 153.96 7.36989 215.403 -115.603 PRESSAVG: 47496000 -22.4062 46.8489 17.0289 46.8489 22.3925 5.78906 17.0289 5.78906 -20.699 GPRESSAVG: 47496000 -22.095 47.1186 18.4771 45.8843 22.3103 6.57961 16.3247 6.11002 -20.2983 TIMING: 47496000 CPU: 56702.1, 0.00908006/step Wall: 56702.1, 0.00908007/step, 6.31569 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47496000 1849.0252 10300.2607 6869.4574 73.2125 -67912.9136 -431.2125 0.0000 0.0000 21836.5559 -27415.6145 308.5834 -49252.1704 -27247.2818 309.9009 247.7862 233.6292 311346.3812 -6.9042 -6.6944 PRESSURE: 47496500 303.428 -23.0233 -130.692 -23.0233 449.538 209.303 -130.692 209.303 -49.4331 GPRESSURE: 47496500 215.765 -39.4 -55.982 59.2524 589.592 94.4937 89.3144 220.475 -68.8889 PRESSAVG: 47496500 -17.8763 28.6166 11.5715 28.6166 -25.709 -6.51487 11.5715 -6.51487 14.8746 GPRESSAVG: 47496500 -18.0263 29.8679 12.0766 29.681 -26.0051 -4.74621 11.717 -8.10355 15.6989 TIMING: 47496500 CPU: 56706.6, 0.00901586/step Wall: 56706.6, 0.00901586/step, 6.26978 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47496500 1879.3686 10348.1422 6848.3185 85.9713 -67953.0885 -525.3285 0.0000 0.0000 21975.9168 -27340.6997 310.5528 -49316.6165 -27161.6996 309.4698 234.5107 245.4895 311112.9034 -9.5702 -9.4442 LDB: ============= START OF LOAD BALANCING ============== 56708.5 LDB: ============== END OF LOAD BALANCING =============== 56708.5 LDB: =============== DONE WITH MIGRATION ================ 56708.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56708.9 LDB: Largest compute 280 load 0.040139 is 13.3% of average load 0.301003 LDB: Average compute 0.011373 is 3.8% of average load 0.301003 LDB: TIME 56708.9 LOAD: AVG 0.301003 MAX 0.324291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56708.9 LOAD: AVG 0.301003 MAX 0.324291 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56708.9 LOAD: AVG 0.301003 MAX 0.318732 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56708.9 LDB: =============== DONE WITH MIGRATION ================ 56708.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47497000 146.385 -81.1693 -169.502 -81.1693 126.249 111.582 -169.502 111.582 184.934 GPRESSURE: 47497000 246.152 -26.6272 -107.487 32.1352 5.3131 215.954 -394.748 196.141 227.363 PRESSAVG: 47497000 4.95778 24.6342 -20.8735 24.6342 27.2217 -17.8801 -20.8735 -17.8801 -20.7273 GPRESSAVG: 47497000 4.42503 25.3181 -23.1972 25.7899 28.3051 -15.6282 -20.8962 -17.0727 -19.9907 TIMING: 47497000 CPU: 56711, 0.0089503/step Wall: 56711, 0.0089503/step, 6.22295 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47497000 1872.2888 10379.4885 6830.7030 85.0209 -67859.1042 -554.9264 0.0000 0.0000 22008.3113 -27238.2181 311.0106 -49246.5295 -27062.8793 310.3468 152.5223 159.6094 311615.4494 3.8174 4.2465 PRESSURE: 47497500 -762.504 -220.318 -151.646 -220.318 206.084 222.085 -151.646 222.085 -272.569 GPRESSURE: 47497500 -697.731 -328.139 -231.022 -313.524 261.357 270.07 -318.913 95.5394 -326.193 PRESSAVG: 47497500 -8.73459 -19.5994 15.0447 -19.5994 9.40842 -36.6412 15.0447 -36.6412 -39.3361 GPRESSAVG: 47497500 -6.40186 -18.9132 17.0414 -17.1992 8.19535 -37.4035 13.9114 -37.0249 -39.4805 TIMING: 47497500 CPU: 56715.5, 0.00899135/step Wall: 56715.5, 0.00899135/step, 6.25024 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47497500 1862.9597 10205.5685 6870.4441 83.2472 -68066.1365 -411.3654 0.0000 0.0000 21980.0336 -27475.2488 310.6110 -49455.2824 -27304.7141 310.3279 -276.3294 -254.1892 311433.7918 -12.8874 -12.5624 PRESSURE: 47498000 -15.1714 56.4421 -316.72 56.4421 -128.775 49.4558 -316.72 49.4558 304.723 GPRESSURE: 47498000 20.0545 2.51736 -433.721 39.3564 -31.8839 64.0554 -195.703 286.155 167.877 PRESSAVG: 47498000 26.2302 20.7442 94.6335 20.7442 0.444437 5.97654 94.6335 5.97654 40.8033 GPRESSAVG: 47498000 26.6872 19.0416 94.0829 21.163 -1.09481 7.65193 94.2458 6.59468 42.2734 TIMING: 47498000 CPU: 56720, 0.00889695/step Wall: 56720, 0.00889695/step, 6.18338 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47498000 1877.8772 10359.9871 6849.8413 81.2923 -67532.5383 -782.3554 0.0000 0.0000 21855.1681 -27290.7277 308.8464 -49145.8958 -27125.6097 309.6358 53.5920 52.0160 309965.4839 22.4926 22.6219 LDB: ============= START OF LOAD BALANCING ============== 56722.8 LDB: ============== END OF LOAD BALANCING =============== 56722.8 LDB: =============== DONE WITH MIGRATION ================ 56722.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56723.2 LDB: Largest compute 114 load 0.038059 is 12.7% of average load 0.300523 LDB: Average compute 0.011357 is 3.8% of average load 0.300523 LDB: TIME 56723.2 LOAD: AVG 0.300523 MAX 0.318923 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56723.2 LOAD: AVG 0.300523 MAX 0.318923 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56723.2 LOAD: AVG 0.300523 MAX 0.317856 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56723.2 LDB: =============== DONE WITH MIGRATION ================ 56723.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47498500 -285.059 -190.861 -62.9086 -190.861 373.874 -121.316 -62.9086 -121.316 -247.709 GPRESSURE: 47498500 -292.88 -114.593 -34.1499 -169.642 266.558 -135.647 -22.8023 93.8505 -117.239 PRESSAVG: 47498500 -1.73901 -24.7165 -51.404 -24.7165 3.01051 38.3529 -51.404 38.3529 -2.38627 GPRESSAVG: 47498500 -1.49161 -23.5306 -51.6178 -25.0369 3.86682 39.1683 -51.2386 39.2031 -1.10505 TIMING: 47498500 CPU: 56724.5, 0.00898467/step Wall: 56724.5, 0.00898467/step, 6.2431 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47498500 1881.8062 10397.7386 6923.1722 85.7856 -67866.2199 -627.5703 0.0000 0.0000 21917.2746 -27288.0130 309.7241 -49205.2876 -27112.8422 310.5395 -52.9650 -47.8534 311512.8566 -0.3716 0.4234 PRESSURE: 47499000 -828.441 -167.205 -50.3583 -167.205 -976.412 -192.535 -50.3583 -192.535 -245.053 GPRESSURE: 47499000 -876.565 -163.251 -33.6665 -78.1996 -884.129 -175.132 133.201 -221.728 -323.139 PRESSAVG: 47499000 -31.2102 13.1558 32.125 13.1558 33.4125 52.076 32.125 52.076 -1.09539 GPRESSAVG: 47499000 -32.2895 13.9994 31.392 11.7278 32.6132 52.3916 31.8614 51.1922 -0.524627 TIMING: 47499000 CPU: 56729, 0.00898437/step Wall: 56729, 0.00898437/step, 6.24164 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47499000 1866.5185 10372.8894 6905.4076 81.6742 -67443.0209 -829.2093 0.0000 0.0000 22046.4329 -26999.3076 311.5493 -49045.7405 -26836.3799 310.7193 -683.3017 -694.6111 311309.1272 0.3690 -0.0670 PRESSURE: 47499500 -13.8222 223.848 235.824 223.848 40.9294 -193.918 235.824 -193.918 382.103 GPRESSURE: 47499500 63.9816 70.9634 208.139 122.214 109.559 4.69741 304.051 70.6565 324.567 PRESSAVG: 47499500 8.62429 33.1991 0.867777 33.1991 0.284321 -26.6254 0.867777 -26.6254 -5.42557 GPRESSAVG: 47499500 7.435 34.1603 2.09048 34.435 0.915634 -27.5075 -1.13038 -26.7628 -5.28304 TIMING: 47499500 CPU: 56733.5, 0.00904409/step Wall: 56733.5, 0.00904408/step, 6.28187 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47499500 1845.5175 10220.8463 6902.7515 83.5403 -68005.0503 -429.3170 0.0000 0.0000 21763.2347 -27618.4770 307.5473 -49381.7117 -27452.8056 309.7625 136.4035 166.0358 311712.7149 1.1610 1.0225 LDB: ============= START OF LOAD BALANCING ============== 56737.2 LDB: ============== END OF LOAD BALANCING =============== 56737.2 LDB: =============== DONE WITH MIGRATION ================ 56737.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56737.6 LDB: Largest compute 280 load 0.042813 is 14.2% of average load 0.301825 LDB: Average compute 0.011387 is 3.8% of average load 0.301825 LDB: TIME 56737.6 LOAD: AVG 0.301825 MAX 0.330266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56737.6 LOAD: AVG 0.301825 MAX 0.330266 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56737.6 LOAD: AVG 0.301825 MAX 0.319031 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56737.6 LDB: =============== DONE WITH MIGRATION ================ 56737.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47500000 WRITING COORDINATES TO RESTART FILE AT STEP 47500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47500000 -326.461 13.2211 -132.391 13.2211 -749.974 -94.0808 -132.391 -94.0808 -255.519 GPRESSURE: 47500000 -280.859 -273.508 -122.293 228.388 -667.192 -93.5341 -24.4108 -295.707 -311.252 PRESSAVG: 47500000 53.4759 76.2973 -1.39875 76.2973 -35.7011 3.19506 -1.39875 3.19506 24.5607 GPRESSAVG: 47500000 54.699 75.1986 -3.29567 75.8045 -37.0868 4.13323 -1.70313 1.50359 22.6861 TIMING: 47500000 CPU: 56738, 0.00908271/step Wall: 56738, 0.00908271/step, 6.30744 hours remaining, 3763.128906 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: 47500000 1810.5864 10373.2260 6846.7877 80.0174 -67809.2758 -719.2328 0.0000 0.0000 21899.7714 -27518.1197 309.4767 -49417.8911 -27347.7285 308.3524 -443.9849 -419.7676 310846.9255 14.1119 13.4328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47500000 PRESSURE: 47500500 61.3505 31.399 239.276 31.399 -137.987 184.446 239.276 184.446 -114.468 GPRESSURE: 47500500 220.465 0.873624 313.661 197.077 -162.654 34.5638 267.971 299.596 -213.301 PRESSAVG: 47500500 23.895 39.9015 5.30074 39.9015 -4.77435 5.14516 5.30074 5.14516 -12.5094 GPRESSAVG: 47500500 23.6704 39.1092 5.52524 41.3896 -4.30172 4.47084 5.56856 8.3121 -12.1485 TIMING: 47500500 CPU: 56742.5, 0.00896803/step Wall: 56742.5, 0.00896803/step, 6.22655 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47500500 1823.3376 10423.6252 6878.0909 82.1293 -67899.8343 -551.0104 0.0000 0.0000 21997.3436 -27246.3182 310.8556 -49243.6618 -27078.5713 309.5872 -63.7015 -51.8302 310403.6245 2.2037 2.4067 PRESSURE: 47501000 -474.98 33.8862 -397.184 33.8862 85.7926 75.6519 -397.184 75.6519 -37.9897 GPRESSURE: 47501000 -396.149 59.4522 -378.77 -12.2897 43.4973 203.247 -399.802 63.3141 6.1436 PRESSAVG: 47501000 10.4367 -51.5495 -1.93705 -51.5495 13.3469 50.8894 -1.93705 50.8894 -0.493971 GPRESSAVG: 47501000 9.40883 -51.5378 -2.81131 -50.4421 13.581 51.5278 -0.829452 48.5125 -0.737712 TIMING: 47501000 CPU: 56747, 0.00901257/step Wall: 56747, 0.00901257/step, 6.25623 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47501000 1881.9963 10291.4024 6885.5529 87.8423 -67651.8306 -735.2060 0.0000 0.0000 21994.2015 -27246.0411 310.8112 -49240.2426 -27067.1153 310.6771 -142.3924 -115.5028 309981.7658 7.7632 7.4174 LDB: ============= START OF LOAD BALANCING ============== 56751.6 LDB: ============== END OF LOAD BALANCING =============== 56751.6 LDB: =============== DONE WITH MIGRATION ================ 56751.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56752 LDB: Largest compute 88 load 0.039389 is 13.0% of average load 0.302035 LDB: Average compute 0.011417 is 3.8% of average load 0.302035 LDB: TIME 56752 LOAD: AVG 0.302035 MAX 0.332661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56752 LOAD: AVG 0.302035 MAX 0.332661 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56752 LOAD: AVG 0.302035 MAX 0.318999 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56752 LDB: =============== DONE WITH MIGRATION ================ 56752 Info: useSync: 1 useProxySync: 0 PRESSURE: 47501500 254.628 271.53 -51.1811 271.53 158.665 227.864 -51.1811 227.864 310.563 GPRESSURE: 47501500 243.354 218.259 0.833735 -110.514 218.951 8.25464 283.13 157.854 331.292 PRESSAVG: 47501500 -31.3817 -45.24 48.2007 -45.24 68.4499 38.4533 48.2007 38.4533 -4.32346 GPRESSAVG: 47501500 -32.1054 -44.1523 49.7215 -45.7092 68.6968 36.3882 48.2156 38.0746 -5.47579 TIMING: 47501500 CPU: 56751.5, 0.00893624/step Wall: 56751.5, 0.00893624/step, 6.202 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47501500 1888.1537 10433.9056 6834.8500 86.2584 -67794.8397 -662.3722 0.0000 0.0000 21956.8467 -27257.1976 310.2833 -49214.0442 -27097.9038 310.4186 241.2853 264.5322 310128.9611 10.9149 10.3719 PRESSURE: 47502000 -318.895 -53.2708 65.7497 -53.2708 -878.839 -28.0643 65.7497 -28.0643 -400.004 GPRESSURE: 47502000 -247.197 105.443 143.713 46.1626 -835.386 -194.14 127.861 163.583 -475.222 PRESSAVG: 47502000 -0.904423 33.277 13.1043 33.277 -7.47777 -1.37239 13.1043 -1.37239 -4.07527 GPRESSAVG: 47502000 1.26903 34.1564 12.4006 34.9125 -6.93376 0.918981 12.1854 -2.59728 -5.48351 TIMING: 47502000 CPU: 56756, 0.00901537/step Wall: 56756, 0.00901537/step, 6.25567 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47502000 1859.2429 10206.2967 6889.5418 82.5277 -67603.8103 -769.7930 0.0000 0.0000 22131.8041 -27204.1901 312.7557 -49335.9942 -27016.0452 310.7083 -532.5796 -519.2684 311118.4949 -4.1525 -3.7161 PRESSURE: 47502500 261.555 443.174 287.209 443.174 233.101 -308.879 287.209 -308.879 -300.124 GPRESSURE: 47502500 165.927 407.521 319.477 396.882 214.598 -158.771 324.289 -326.136 -210.966 PRESSAVG: 47502500 49.4824 126.383 -37.752 126.383 -51.342 17.007 -37.752 17.007 12.9617 GPRESSAVG: 47502500 49.4308 125.628 -37.6731 123.506 -51.3027 15.9153 -36.4893 20.3141 13.8226 TIMING: 47502500 CPU: 56760.5, 0.00895909/step Wall: 56760.5, 0.00895909/step, 6.21537 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47502500 1893.0298 10385.9947 6914.3422 82.8635 -67808.3335 -616.2404 0.0000 0.0000 21981.1317 -27167.2120 310.6265 -49148.3437 -27000.4958 310.7627 64.8440 56.5199 310572.8582 3.7007 3.9836 LDB: ============= START OF LOAD BALANCING ============== 56766 LDB: ============== END OF LOAD BALANCING =============== 56766 LDB: =============== DONE WITH MIGRATION ================ 56766 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56766.4 LDB: Largest compute 280 load 0.039891 is 13.2% of average load 0.301396 LDB: Average compute 0.011379 is 3.8% of average load 0.301396 LDB: TIME 56766.4 LOAD: AVG 0.301396 MAX 0.32135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56766.4 LOAD: AVG 0.301396 MAX 0.32135 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56766.4 LOAD: AVG 0.301396 MAX 0.319049 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56766.4 LDB: =============== DONE WITH MIGRATION ================ 56766.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47503000 -420.709 -52.9366 133.987 -52.9366 183.399 105.702 133.987 105.702 630.269 GPRESSURE: 47503000 -311.821 -179.929 61.0049 -78.4069 238.078 -14.9861 -107.843 28.7073 476.966 PRESSAVG: 47503000 21.4152 32.2696 -65.106 32.2696 14.2029 22.2049 -65.106 22.2049 48.9137 GPRESSAVG: 47503000 21.6028 32.4591 -63.0045 33.0916 12.9459 21.527 -64.2275 20.8494 50.8459 TIMING: 47503000 CPU: 56765, 0.00896398/step Wall: 56765, 0.00896398/step, 6.21752 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47503000 1813.3001 10391.4984 6890.3022 94.8769 -67699.3031 -765.3200 0.0000 0.0000 21996.1876 -27278.4580 310.8392 -49274.6456 -27110.0173 310.1204 130.9864 134.4080 310702.3308 28.1772 28.4649 PRESSURE: 47503500 73.4532 -122.791 157.052 -122.791 -382.007 -327.401 157.052 -327.401 -353.275 GPRESSURE: 47503500 49.2906 -240.182 334.375 -192.874 -328.89 -334.023 116.323 -252.722 -429.959 PRESSAVG: 47503500 15.6781 107.894 -27.7169 107.894 -59.941 -18.5904 -27.7169 -18.5904 49.9689 GPRESSAVG: 47503500 17.1071 106.845 -25.6638 108.515 -61.3227 -19.8453 -27.4959 -20.9257 50.4043 TIMING: 47503500 CPU: 56769.4, 0.00897259/step Wall: 56769.4, 0.00897259/step, 6.22224 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47503500 1909.9499 10368.8197 6853.4628 88.6673 -67706.8669 -554.1994 0.0000 0.0000 21761.2315 -27278.9349 307.5190 -49040.1664 -27105.2355 309.7016 -220.6098 -236.5196 311658.0973 1.9020 2.0629 PRESSURE: 47504000 -248.346 42.1425 -1.681 42.1425 153.106 -255.782 -1.681 -255.782 -234.391 GPRESSURE: 47504000 -244.386 -54.9221 53.0639 49.1725 186.289 -305.723 -127.991 -138.754 -253.985 PRESSAVG: 47504000 -26.3697 26.4838 -20.5775 26.4838 80.3589 -63.8336 -20.5775 -63.8336 7.87392 GPRESSAVG: 47504000 -26.4869 26.0398 -21.53 25.6112 80.7257 -62.2885 -19.9504 -62.3436 8.13598 TIMING: 47504000 CPU: 56773.9, 0.00889107/step Wall: 56773.9, 0.00889107/step, 6.16448 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47504000 1854.5651 10453.2358 6858.1171 82.3636 -67643.1488 -778.3099 0.0000 0.0000 22109.7481 -27063.4289 312.4440 -49173.1771 -26882.8528 310.7679 -109.8769 -104.0272 309322.6798 20.6210 20.7916 PRESSURE: 47504500 -458.06 -2.22164 -47.7813 -2.22164 -327.16 -195.233 -47.7813 -195.233 -319.859 GPRESSURE: 47504500 -512.732 -115.801 9.30785 -3.39238 -341.927 -292.744 98.1905 -40.7884 -166.093 PRESSAVG: 47504500 -45.1538 68.9564 15.1511 68.9564 97.0724 -54.6314 15.1511 -54.6314 20.793 GPRESSAVG: 47504500 -48.0885 69.7642 14.4927 69.5827 96.1508 -56.1225 15.8433 -54.2754 22.6257 TIMING: 47504500 CPU: 56778.3, 0.00883766/step Wall: 56778.3, 0.00883767/step, 6.12622 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47504500 1866.1697 10285.2570 6836.5780 77.9467 -67768.1082 -642.8353 0.0000 0.0000 22040.5474 -27304.4447 311.4661 -49344.9921 -27136.4766 310.6269 -368.3593 -340.2507 310482.7910 24.2372 23.5627 LDB: ============= START OF LOAD BALANCING ============== 56780.3 LDB: ============== END OF LOAD BALANCING =============== 56780.3 LDB: =============== DONE WITH MIGRATION ================ 56780.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56780.6 LDB: Largest compute 280 load 0.041439 is 13.8% of average load 0.300820 LDB: Average compute 0.011368 is 3.8% of average load 0.300820 LDB: TIME 56780.6 LOAD: AVG 0.30082 MAX 0.320449 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56780.6 LOAD: AVG 0.30082 MAX 0.320449 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56780.6 LOAD: AVG 0.30082 MAX 0.317916 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56780.6 LDB: =============== DONE WITH MIGRATION ================ 56780.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47505000 WRITING COORDINATES TO RESTART FILE AT STEP 47505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47505000 96.8942 -187.607 20.1839 -187.607 -502.277 123.642 20.1839 123.642 190.301 GPRESSURE: 47505000 70.8703 -310.76 -6.05011 -89.4983 -413.496 -35.0311 27.0024 247.096 68.3101 PRESSAVG: 47505000 44.9291 30.3971 -49.9179 30.3971 33.9917 12.4563 -49.9179 12.4563 -9.40514 GPRESSAVG: 47505000 45.2065 27.4449 -52.2969 32.1594 35.0241 12.3509 -49.2492 11.3918 -10.7917 TIMING: 47505000 CPU: 56782.8, 0.00904845/step Wall: 56782.8, 0.00904845/step, 6.27108 hours remaining, 3763.128906 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: 47505000 1866.7413 10457.0931 6787.0212 83.0901 -67599.3230 -692.6326 0.0000 0.0000 21914.4759 -27183.5339 309.6845 -49098.0097 -27010.5665 311.1291 -71.6938 -91.4384 310310.3282 23.1719 23.1463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47505000 PRESSURE: 47505500 -303.456 -80.9401 -128.965 -80.9401 -746.505 -241.925 -128.965 -241.925 -363.757 GPRESSURE: 47505500 -359.473 -52.6161 -161.511 -121.356 -732.938 -302.249 -200.792 -322.249 -284.066 PRESSAVG: 47505500 -108.332 95.1979 -62.978 95.1979 30.0922 -33.0227 -62.978 -33.0227 -23.5396 GPRESSAVG: 47505500 -107.799 94.8817 -61.0738 92.6421 30.4244 -31.5996 -65.5135 -33.8388 -24.5134 TIMING: 47505500 CPU: 56787.3, 0.00889343/step Wall: 56787.3, 0.00889343/step, 6.16241 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47505500 1887.1356 10331.1640 6822.0495 76.3681 -67736.8203 -698.3844 0.0000 0.0000 22067.1678 -27251.3196 311.8423 -49318.4874 -27075.0069 311.1309 -471.2393 -458.8256 312021.0318 -33.9264 -33.9626 PRESSURE: 47506000 11.3815 262.708 146.555 262.708 106.991 -43.5086 146.555 -43.5086 140.725 GPRESSURE: 47506000 12.4256 268.181 145.065 250.575 100.687 -162.698 340.452 -8.72948 143.872 PRESSAVG: 47506000 45.3391 -51.2644 -105.381 -51.2644 57.7566 20.2971 -105.381 20.2971 -4.02461 GPRESSAVG: 47506000 43.919 -51.7525 -107.054 -50.1531 56.8113 22.9796 -103.666 19.5859 -4.27584 TIMING: 47506000 CPU: 56791.8, 0.00894031/step Wall: 56791.8, 0.00894031/step, 6.19365 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47506000 1875.2541 10365.0076 6820.8676 83.3392 -67767.2481 -592.6689 0.0000 0.0000 21652.1480 -27563.3006 305.9774 -49215.4485 -27391.6216 309.4321 86.3659 85.6616 311709.3803 33.0237 32.1515 LDB: ============= START OF LOAD BALANCING ============== 56794.6 LDB: ============== END OF LOAD BALANCING =============== 56794.6 LDB: =============== DONE WITH MIGRATION ================ 56794.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56795 LDB: Largest compute 280 load 0.039174 is 13.1% of average load 0.299928 LDB: Average compute 0.011339 is 3.8% of average load 0.299928 LDB: TIME 56795 LOAD: AVG 0.299928 MAX 0.322546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56795 LOAD: AVG 0.299928 MAX 0.322546 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56795 LOAD: AVG 0.299928 MAX 0.317711 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56795 LDB: =============== DONE WITH MIGRATION ================ 56795 Info: useSync: 1 useProxySync: 0 PRESSURE: 47506500 -249.361 30.5007 -216.732 30.5007 -212.759 -92.56 -216.732 -92.56 -234.784 GPRESSURE: 47506500 -177.907 -17.2983 -233.184 24.228 -213.255 -158.987 -435.908 -121.792 -249.301 PRESSAVG: 47506500 8.01662 -27.4614 -70.883 -27.4614 -12.3834 3.43707 -70.883 3.43707 7.94552 GPRESSAVG: 47506500 9.30849 -26.7231 -70.3825 -28.3913 -12.0135 3.36503 -71.7731 4.53416 6.32381 TIMING: 47506500 CPU: 56796.2, 0.0089803/step Wall: 56796.2, 0.0089803/step, 6.2201 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47506500 1868.4151 10398.7083 6869.8456 93.4443 -67560.4980 -807.5441 0.0000 0.0000 21823.3766 -27314.2521 308.3972 -49137.6287 -27136.8671 309.4051 -232.3010 -213.4878 312926.2895 1.1929 1.2063 PRESSURE: 47507000 715.395 -31.8474 56.3819 -31.8474 220.96 -83.7558 56.3819 -83.7558 517.571 GPRESSURE: 47507000 758.476 -106.853 -71.7271 24.8537 224.175 -84.3214 -17.6057 -89.1867 472.965 PRESSAVG: 47507000 8.97507 -10.9851 -8.6158 -10.9851 -35.9867 -6.88952 -8.6158 -6.88952 -0.579773 GPRESSAVG: 47507000 9.23937 -11.7811 -9.61168 -11.9248 -34.8363 -8.45588 -7.64234 -4.73674 0.194148 TIMING: 47507000 CPU: 56800.7, 0.00893392/step Wall: 56800.7, 0.00893392/step, 6.18674 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47507000 1843.1677 10438.8732 6839.1929 76.5506 -67994.0353 -501.1664 0.0000 0.0000 21721.1251 -27576.2921 306.9522 -49297.4173 -27411.9708 309.3964 484.6417 485.2052 310238.3927 -9.1971 -8.4676 PRESSURE: 47507500 305.618 17.7994 82.3852 17.7994 226.09 16.7577 82.3852 16.7577 19.6485 GPRESSURE: 47507500 398.288 41.0189 46.3164 34.8155 209.317 73.3979 65.327 52.4977 -67.6713 PRESSAVG: 47507500 -29.4878 -10.8799 -81.7376 -10.8799 -2.17776 -29.8607 -81.7376 -29.8607 17.8169 GPRESSAVG: 47507500 -31.163 -11.7191 -79.5128 -10.4374 -0.220808 -30.38 -82.1792 -31.3873 15.6302 TIMING: 47507500 CPU: 56805.1, 0.00884917/step Wall: 56805.1, 0.00884917/step, 6.12682 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47507500 1824.0514 10262.7192 6848.0950 81.9491 -67833.9147 -557.8793 0.0000 0.0000 21981.0916 -27393.8877 310.6259 -49374.9793 -27223.3533 309.0628 183.7855 179.9777 311062.3124 -4.6162 -5.2512 LDB: ============= START OF LOAD BALANCING ============== 56808.9 LDB: ============== END OF LOAD BALANCING =============== 56808.9 LDB: =============== DONE WITH MIGRATION ================ 56808.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56809.2 LDB: Largest compute 280 load 0.040283 is 13.4% of average load 0.301140 LDB: Average compute 0.011365 is 3.8% of average load 0.301140 LDB: TIME 56809.2 LOAD: AVG 0.30114 MAX 0.324174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56809.2 LOAD: AVG 0.30114 MAX 0.324174 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56809.2 LOAD: AVG 0.30114 MAX 0.319152 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56809.2 LDB: =============== DONE WITH MIGRATION ================ 56809.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47508000 -590.466 -209.476 122.167 -209.476 -148.292 272.153 122.167 272.153 -61.9219 GPRESSURE: 47508000 -571.016 -172.267 8.20607 -214.1 -141.896 224.852 270.814 145.592 -19.565 PRESSAVG: 47508000 -31.2641 -11.824 -45.661 -11.824 83.9458 -4.87394 -45.661 -4.87394 -15.4549 GPRESSAVG: 47508000 -31.4677 -10.6358 -47.0164 -14.055 83.6602 -5.38094 -47.0065 -4.28841 -15.2142 TIMING: 47508000 CPU: 56809.6, 0.00896816/step Wall: 56809.6, 0.00896816/step, 6.20796 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47508000 1817.7634 10436.2023 6857.8967 93.2134 -67761.1362 -731.3353 0.0000 0.0000 22015.1118 -27272.2838 311.1067 -49287.3956 -27089.9252 309.5058 -266.8934 -244.1589 310402.9061 12.4089 12.3261 PRESSURE: 47508500 -515.255 -102.717 68.7689 -102.717 -55.1818 -278.435 68.7689 -278.435 -576.675 GPRESSURE: 47508500 -305.392 -59.4424 179.842 76.28 -118.902 -313.743 128.955 -182.042 -691.946 PRESSAVG: 47508500 -79.6926 -55.5051 -30.415 -55.5051 85.9807 -40.4487 -30.415 -40.4487 -7.1343 GPRESSAVG: 47508500 -80.5845 -55.3525 -31.0061 -51.8784 84.192 -39.544 -31.6121 -41.6055 -6.20277 TIMING: 47508500 CPU: 56814.1, 0.00895791/step Wall: 56814.1, 0.00895791/step, 6.19962 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47508500 1897.9032 10447.8906 6896.1994 82.8070 -67874.0834 -654.1802 0.0000 0.0000 21867.3236 -27336.1397 309.0182 -49203.4633 -27171.2300 309.6207 -382.3705 -372.0798 310391.4137 -0.2820 -0.8651 PRESSURE: 47509000 -505.89 61.634 -174.052 61.634 17.3717 162.797 -174.052 162.797 -356.293 GPRESSURE: 47509000 -388.637 196.847 -144.784 -10.8118 -42.9722 98.8989 -250.874 -19.8183 -320.112 PRESSAVG: 47509000 7.0489 -34.6723 -75.0594 -34.6723 38.3139 14.3106 -75.0594 14.3106 -6.96044 GPRESSAVG: 47509000 6.70994 -34.401 -75.2137 -36.7976 38.7922 14.5261 -75.3044 14.4353 -4.77411 TIMING: 47509000 CPU: 56818.6, 0.00901209/step Wall: 56818.6, 0.00901209/step, 6.23586 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47509000 1853.3818 10117.2757 6817.4350 90.7561 -68007.3877 -461.9302 0.0000 0.0000 21952.5047 -27637.9647 310.2219 -49590.4694 -27458.8869 309.1089 -281.6037 -250.5735 310198.7176 12.8008 13.5760 LDB: ============= START OF LOAD BALANCING ============== 56823.2 LDB: ============== END OF LOAD BALANCING =============== 56823.2 LDB: =============== DONE WITH MIGRATION ================ 56823.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56823.6 LDB: Largest compute 280 load 0.040462 is 13.5% of average load 0.300815 LDB: Average compute 0.011377 is 3.8% of average load 0.300815 LDB: TIME 56823.6 LOAD: AVG 0.300815 MAX 0.320949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56823.6 LOAD: AVG 0.300815 MAX 0.320949 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56823.6 LOAD: AVG 0.300815 MAX 0.318279 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56823.6 LDB: =============== DONE WITH MIGRATION ================ 56823.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47509500 -346.659 -197.053 -122.648 -197.053 -628.064 -616.565 -122.648 -616.565 366.168 GPRESSURE: 47509500 -254.515 -101.91 -232.097 -166.736 -511.66 -611.962 9.44307 -542.773 235.146 PRESSAVG: 47509500 -30.4673 -44.112 -39.0162 -44.112 -5.72116 -22.2628 -39.0162 -22.2628 -0.885728 GPRESSAVG: 47509500 -30.7447 -44.3729 -38.0932 -42.7064 -5.3996 -21.8093 -39.3103 -23.1645 -0.983948 TIMING: 47509500 CPU: 56823.1, 0.00890904/step Wall: 56823.1, 0.00890904/step, 6.16333 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47509500 1831.6847 10371.1455 6869.4484 88.9689 -67604.3314 -630.6779 0.0000 0.0000 21918.8109 -27154.9510 309.7458 -49073.7619 -26982.5567 310.0620 -202.8517 -177.0098 311612.7052 -12.3581 -12.3761 WRITING COORDINATES TO DCD FILE AT STEP 47510000 WRITING COORDINATES TO RESTART FILE AT STEP 47510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47510000 -559.593 -247.734 81.6567 -247.734 -364.778 -417.24 81.6567 -417.24 -53.9153 GPRESSURE: 47510000 -631.056 -98.2067 -67.9172 -266.675 -144.136 -600.112 -200.996 -187.747 -185.257 PRESSAVG: 47510000 -16.7641 22.5603 -23.6498 22.5603 18.5286 8.71554 -23.6498 8.71554 21.8318 GPRESSAVG: 47510000 -16.184 24.3401 -22.1826 22.8948 20.0742 8.44558 -22.6357 7.34521 21.003 TIMING: 47510000 CPU: 56827.5, 0.00889055/step Wall: 56827.5, 0.00889055/step, 6.1493 hours remaining, 3763.128906 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: 47510000 1899.0224 10539.8169 6868.4895 72.8021 -67514.3031 -708.5325 0.0000 0.0000 21843.8311 -26998.8736 308.6862 -48842.7046 -26831.7738 311.4224 -326.0956 -320.1499 311340.7579 7.8655 8.2977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47510000 PRESSURE: 47510500 542.836 -99.9849 -498.163 -99.9849 -67.8181 -271.281 -498.163 -271.281 -20.7655 GPRESSURE: 47510500 692.705 -6.83264 -370.218 -78.4358 -256.344 -374.451 -282.686 -187.831 51.2935 PRESSAVG: 47510500 -42.0259 -11.7201 -48.8556 -11.7201 41.2361 -93.5929 -48.8556 -93.5929 21.9136 GPRESSAVG: 47510500 -42.45 -14.3922 -49.6295 -10.5975 41.4385 -91.7633 -48.0278 -93.1246 21.5062 TIMING: 47510500 CPU: 56831.9, 0.00882087/step Wall: 56831.9, 0.00882087/step, 6.09987 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47510500 1828.5099 10297.0661 6867.7763 79.8932 -67581.6704 -625.8491 0.0000 0.0000 21958.2770 -27175.9971 310.3035 -49134.2741 -27000.0375 309.6861 151.4174 162.5515 310312.7567 7.0413 6.8316 LDB: ============= START OF LOAD BALANCING ============== 56837.4 LDB: ============== END OF LOAD BALANCING =============== 56837.4 LDB: =============== DONE WITH MIGRATION ================ 56837.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56837.8 LDB: Largest compute 280 load 0.043920 is 14.5% of average load 0.301908 LDB: Average compute 0.011385 is 3.8% of average load 0.301908 LDB: TIME 56837.8 LOAD: AVG 0.301908 MAX 0.32738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56837.8 LOAD: AVG 0.301908 MAX 0.32738 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56837.8 LOAD: AVG 0.301908 MAX 0.318833 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56837.8 LDB: =============== DONE WITH MIGRATION ================ 56837.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47511000 -22.346 18.0156 -188.567 18.0156 194.783 -52.7605 -188.567 -52.7605 556.698 GPRESSURE: 47511000 79.7446 154.387 18.688 11.8079 221.946 96.3364 -118.156 25.1564 528.222 PRESSAVG: 47511000 15.0217 -13.5517 -47.8232 -13.5517 -5.90669 -57.9441 -47.8232 -57.9441 -14.9412 GPRESSAVG: 47511000 15.7777 -12.3363 -46.7897 -15.4178 -6.54029 -56.1966 -46.4281 -57.1718 -12.7244 TIMING: 47511000 CPU: 56836.4, 0.00891567/step Wall: 56836.4, 0.00891567/step, 6.1642 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47511000 1905.3383 10332.7083 6850.8948 85.5423 -67643.2764 -679.0300 0.0000 0.0000 22039.6005 -27108.2223 311.4527 -49147.8228 -26933.8521 310.7350 243.0449 276.6374 309748.9562 -1.9420 -1.1623 PRESSURE: 47511500 65.6047 136.745 -43.069 136.745 -343.096 328.276 -43.069 328.276 163.018 GPRESSURE: 47511500 25.5871 201.618 -107.522 4.26898 -180.547 234.541 -109.28 329.336 165.917 PRESSAVG: 47511500 -6.13806 22.6991 21.5974 22.6991 72.3927 -12.7375 21.5974 -12.7375 21.0814 GPRESSAVG: 47511500 -6.50865 22.61 20.3235 23.1908 73.8302 -14.8461 21.2942 -12.6132 20.0893 TIMING: 47511500 CPU: 56840.8, 0.00894562/step Wall: 56840.8, 0.00894562/step, 6.18366 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47511500 1865.1014 10407.0247 6857.7421 86.7357 -67712.9274 -689.2598 0.0000 0.0000 21930.1211 -27255.4622 309.9056 -49185.5833 -27078.9846 310.8774 -38.1578 3.6525 311288.9325 29.1120 29.1370 PRESSURE: 47512000 5.47232 -277.205 66.2837 -277.205 184.535 -123.1 66.2837 -123.1 -323.659 GPRESSURE: 47512000 -146.122 -208.748 4.56238 -105.419 235.594 33.437 -21.2924 -214.779 -238.441 PRESSAVG: 47512000 -64.7808 13.7278 56.2859 13.7278 68.4782 0.0695334 56.2859 0.0695334 10.4377 GPRESSAVG: 47512000 -63.4065 13.3449 54.9583 13.5836 68.6781 -0.633928 54.9964 0.682249 11.2085 TIMING: 47512000 CPU: 56845.3, 0.00891939/step Wall: 56845.3, 0.00891939/step, 6.16429 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47512000 1867.5950 10483.3482 6841.6135 84.8082 -67685.2661 -596.0865 0.0000 0.0000 21891.5481 -27112.4397 309.3605 -49003.9878 -26933.6502 310.5466 -44.5503 -49.6562 310437.5364 4.7117 5.4934 PRESSURE: 47512500 -6.87602 64.7932 287.716 64.7932 401.22 -110.065 287.716 -110.065 -142.656 GPRESSURE: 47512500 -83.7421 93.4629 331.935 -98.5501 496.313 -292.212 134.27 -29.3054 -109.945 PRESSAVG: 47512500 -54.5851 26.1015 -22.3816 26.1015 31.7849 -36.6368 -22.3816 -36.6368 -14.9357 GPRESSAVG: 47512500 -53.2303 25.4121 -21.2974 25.5833 31.6443 -36.1299 -23.8975 -37.9631 -14.0352 TIMING: 47512500 CPU: 56849.8, 0.00895434/step Wall: 56849.8, 0.00895434/step, 6.1872 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47512500 1919.4651 10353.8760 6837.9678 76.0474 -67519.5615 -609.1927 0.0000 0.0000 21903.1750 -27038.2228 309.5248 -48941.3978 -26872.3682 311.1841 83.8960 100.8754 311127.1414 -12.5786 -11.8737 LDB: ============= START OF LOAD BALANCING ============== 56851.7 LDB: ============== END OF LOAD BALANCING =============== 56851.7 LDB: =============== DONE WITH MIGRATION ================ 56851.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56852.1 LDB: Largest compute 109 load 0.037584 is 12.5% of average load 0.300684 LDB: Average compute 0.011340 is 3.8% of average load 0.300684 LDB: TIME 56852.1 LOAD: AVG 0.300684 MAX 0.325462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56852.1 LOAD: AVG 0.300684 MAX 0.325462 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56852.1 LOAD: AVG 0.300684 MAX 0.31858 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56852.1 LDB: =============== DONE WITH MIGRATION ================ 56852.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47513000 -132.519 -505.228 -102.318 -505.228 -671.481 140.97 -102.318 140.97 37.6216 GPRESSURE: 47513000 -139.342 -523.021 78.014 -456.963 -576.162 90.3099 -40.2622 290.05 9.44084 PRESSAVG: 47513000 -18.0234 13.3933 28.7456 13.3933 -7.68868 6.71178 28.7456 6.71178 25.9056 GPRESSAVG: 47513000 -17.0028 12.4779 27.0934 15.8373 -9.31196 5.59273 29.5579 6.45608 25.4183 TIMING: 47513000 CPU: 56854.3, 0.00894164/step Wall: 56854.3, 0.00894164/step, 6.17718 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47513000 1866.2716 10355.9170 6795.8888 80.1711 -67780.6520 -675.9919 0.0000 0.0000 22060.7509 -27297.6445 311.7516 -49358.3954 -27128.8577 311.2151 -255.4597 -235.3546 311474.8023 0.0645 -0.2988 PRESSURE: 47513500 122.516 -114.573 365.407 -114.573 -4.99574 17.8963 365.407 17.8963 33.5787 GPRESSURE: 47513500 123.951 35.7699 480.877 -141.431 150.16 -43.1078 343.533 70.7323 -69.7112 PRESSAVG: 47513500 -19.4752 0.00944529 73.1353 0.00944534 -13.8311 10.3664 73.1353 10.3664 8.65974 GPRESSAVG: 47513500 -20.0737 0.804856 74.035 -0.451963 -14.5088 11.3217 72.458 10.1715 7.0938 TIMING: 47513500 CPU: 56858.7, 0.00894715/step Wall: 56858.7, 0.00894714/step, 6.17974 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47513500 1854.7373 10425.4975 6842.1325 75.6669 -67621.5131 -697.3359 0.0000 0.0000 22092.4273 -27028.3875 312.1992 -49120.8149 -26851.0010 311.3583 50.3662 68.1332 311729.9057 -8.2155 -9.1629 PRESSURE: 47514000 -292.681 69.1767 -81.6452 69.1767 -818.288 -273.188 -81.6452 -273.188 37.644 GPRESSURE: 47514000 -479.228 41.5065 -139.059 -48.4253 -541.675 -34.9362 -86.0695 -101.055 26.5919 PRESSAVG: 47514000 -3.10422 59.9421 37.9537 59.9421 -11.6558 27.7223 37.9537 27.7223 -45.9496 GPRESSAVG: 47514000 -4.81522 59.2096 35.9744 58.3488 -10.092 28.0375 39.1938 27.5792 -46.1313 TIMING: 47514000 CPU: 56863.2, 0.00890066/step Wall: 56863.2, 0.00890066/step, 6.1464 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47514000 1882.5976 10305.3301 6838.2597 90.0950 -67395.5502 -836.1627 0.0000 0.0000 22029.6367 -27085.7939 311.3119 -49115.4306 -26906.3833 310.9488 -357.7750 -331.4371 310312.8835 -20.2365 -20.3462 LDB: ============= START OF LOAD BALANCING ============== 56866 LDB: ============== END OF LOAD BALANCING =============== 56866 LDB: =============== DONE WITH MIGRATION ================ 56866 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56866.4 LDB: Largest compute 2543 load 0.038724 is 12.8% of average load 0.301493 LDB: Average compute 0.011393 is 3.8% of average load 0.301493 LDB: TIME 56866.4 LOAD: AVG 0.301493 MAX 0.329735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56866.4 LOAD: AVG 0.301493 MAX 0.329735 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56866.4 LOAD: AVG 0.301493 MAX 0.31944 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56866.4 LDB: =============== DONE WITH MIGRATION ================ 56866.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47514500 267.316 14.1058 248.618 14.1058 224.401 -69.3048 248.618 -69.3048 -293.448 GPRESSURE: 47514500 153.676 3.70806 161.565 29.0159 178.594 -93.4913 367.549 -132.266 -117.445 PRESSAVG: 47514500 77.5146 54.9192 -33.3858 54.9192 -11.0578 -31.6498 -33.3858 -31.6498 3.18669 GPRESSAVG: 47514500 74.7844 56.6469 -32.1483 54.729 -11.4292 -30.7032 -30.7752 -33.5951 1.8554 TIMING: 47514500 CPU: 56867.7, 0.00895201/step Wall: 56867.7, 0.00895201/step, 6.18061 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47514500 1846.4921 10421.2050 6853.7560 91.1362 -67587.0712 -729.1538 0.0000 0.0000 21770.8199 -27332.8157 307.6544 -49103.6357 -27159.9889 310.0109 66.0895 71.6085 311051.0963 23.2145 21.7369 WRITING COORDINATES TO DCD FILE AT STEP 47515000 WRITING COORDINATES TO RESTART FILE AT STEP 47515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47515000 385.079 -161.644 -111.314 -161.644 112.816 29.3621 -111.314 29.3621 179.681 GPRESSURE: 47515000 325.236 -195.975 -217.851 -89.5331 102.555 -5.30846 2.13477 113.221 283 PRESSAVG: 47515000 -39.5846 73.7566 14.4311 73.7566 38.0837 31.7037 14.4311 31.7037 11.3581 GPRESSAVG: 47515000 -39.2627 74.1769 15.1143 74.2037 36.9743 31.9731 14.0068 31.3026 11.6832 TIMING: 47515000 CPU: 56872.1, 0.00892575/step Wall: 56872.1, 0.00892575/step, 6.16125 hours remaining, 3763.128906 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: 47515000 1848.9944 10394.5828 6752.8070 88.9695 -67822.7167 -406.8336 0.0000 0.0000 22068.8198 -27075.3768 311.8656 -49144.1966 -26903.2436 310.0613 225.8586 236.9305 310679.2526 3.2857 3.1316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47515000 PRESSURE: 47515500 -11.1587 -192.423 137.746 -192.423 431.734 131.378 137.746 131.378 -323.161 GPRESSURE: 47515500 -20.6814 -64.5323 169.469 -257.404 498.939 112.829 144.757 326.043 -352.947 PRESSAVG: 47515500 -70.0744 63.1002 2.30563 63.1002 54.612 29.8548 2.30563 29.8548 -2.02631 GPRESSAVG: 47515500 -69.7269 65.5097 3.2583 61.1031 56.3518 30.3566 0.559316 28.3916 -0.639591 TIMING: 47515500 CPU: 56876.5, 0.00886386/step Wall: 56876.5, 0.00886386/step, 6.1173 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47515500 1867.9313 10477.4281 6837.3135 77.3036 -67753.9302 -539.7982 0.0000 0.0000 21945.1122 -27088.6398 310.1175 -49033.7520 -26913.6223 312.1457 32.4716 41.7701 310596.2232 -5.8296 -4.6715 LDB: ============= START OF LOAD BALANCING ============== 56880.3 LDB: ============== END OF LOAD BALANCING =============== 56880.3 LDB: =============== DONE WITH MIGRATION ================ 56880.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56880.6 LDB: Largest compute 280 load 0.041772 is 13.9% of average load 0.301445 LDB: Average compute 0.011384 is 3.8% of average load 0.301445 LDB: TIME 56880.6 LOAD: AVG 0.301445 MAX 0.328623 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56880.7 LOAD: AVG 0.301445 MAX 0.328623 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56880.7 LOAD: AVG 0.301445 MAX 0.319401 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56880.7 LDB: =============== DONE WITH MIGRATION ================ 56880.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47516000 -119.872 53.18 141.922 53.18 62.9001 -344.226 141.922 -344.226 88.4119 GPRESSURE: 47516000 -205.313 113.341 113.613 223.939 118.074 -234.829 -96.7967 -166.036 150.235 PRESSAVG: 47516000 -9.49551 -31.3917 -45.3214 -31.3917 76.9527 17.6672 -45.3214 17.6672 12.7597 GPRESSAVG: 47516000 -9.0432 -32.5453 -46.1922 -30.4738 75.4046 17.9932 -43.5388 17.3673 12.2454 TIMING: 47516000 CPU: 56881, 0.00896067/step Wall: 56881, 0.00896067/step, 6.18286 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47516000 1898.0244 10433.0755 6838.3701 75.9443 -67600.8926 -682.8202 0.0000 0.0000 21858.2614 -27180.0372 308.8901 -49038.2985 -27013.7783 311.0425 10.4801 20.9988 310995.5543 26.7389 26.2023 PRESSURE: 47516500 -671.078 -66.7528 -2.981 -66.7528 317.16 382.491 -2.981 382.491 139.25 GPRESSURE: 47516500 -550.652 -61.6845 20.2826 -196.889 106.813 333.013 -114.936 388.347 205.25 PRESSAVG: 47516500 -73.7159 32.2521 -28.9822 32.2521 56.6322 54.8071 -28.9822 54.8071 35.6872 GPRESSAVG: 47516500 -73.7507 32.1105 -30.6218 33.3884 56.238 53.9692 -27.8276 55.7818 37.0793 TIMING: 47516500 CPU: 56885.5, 0.00889468/step Wall: 56885.5, 0.00889468/step, 6.13609 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47516500 1873.6306 10456.8505 6825.7966 91.2963 -67473.2195 -879.8665 0.0000 0.0000 21968.6568 -27136.8553 310.4502 -49105.5121 -26964.9701 310.5637 -71.5560 -79.5296 310722.1465 6.2012 6.5222 PRESSURE: 47517000 476.683 240.277 379.044 240.277 -28.655 5.29248 379.044 5.29248 243.274 GPRESSURE: 47517000 498.679 222.897 382.156 78.173 -44.6205 -104.959 344.798 86.1385 253.55 PRESSAVG: 47517000 -49.2108 77.5457 2.04835 77.5457 80.5058 52.7865 2.04835 52.7865 21.4909 GPRESSAVG: 47517000 -48.6685 77.4467 3.36671 77.6141 80.6612 52.2023 1.33428 55.2104 21.0445 TIMING: 47517000 CPU: 56889.9, 0.00883633/step Wall: 56889.9, 0.00883633/step, 6.09462 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47517000 1882.8785 10424.6916 6881.5076 80.0186 -67851.7657 -492.7537 0.0000 0.0000 22020.4467 -27054.9763 311.1821 -49075.4230 -26881.3170 311.2774 230.4343 235.8697 311278.7328 17.5953 17.6791 LDB: ============= START OF LOAD BALANCING ============== 56894.5 LDB: ============== END OF LOAD BALANCING =============== 56894.5 LDB: =============== DONE WITH MIGRATION ================ 56894.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56894.9 LDB: Largest compute 280 load 0.041830 is 14.0% of average load 0.299590 LDB: Average compute 0.011319 is 3.8% of average load 0.299590 LDB: TIME 56894.9 LOAD: AVG 0.29959 MAX 0.320514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56894.9 LOAD: AVG 0.29959 MAX 0.320514 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56894.9 LOAD: AVG 0.29959 MAX 0.317046 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56894.9 LDB: =============== DONE WITH MIGRATION ================ 56894.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47517500 320.518 -250.033 -154.89 -250.033 -143.665 -198.273 -154.89 -198.273 -573.446 GPRESSURE: 47517500 264.248 -118.94 -50.5954 -308.553 -61.716 -164.623 -38.975 -330.999 -522.389 PRESSAVG: 47517500 39.6036 -34.6394 -44.6815 -34.6394 9.24175 -52.2929 -44.6815 -52.2929 12.4976 GPRESSAVG: 47517500 38.7283 -34.0035 -46.053 -35.7708 10.3933 -51.2079 -42.651 -54.6494 11.2692 TIMING: 47517500 CPU: 56894.4, 0.00895292/step Wall: 56894.4, 0.00895291/step, 6.17378 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47517500 1897.3458 10470.1331 6822.4556 72.0424 -67759.7061 -522.6505 0.0000 0.0000 21962.8930 -27057.4865 310.3687 -49020.3795 -26890.2113 310.4234 -132.1976 -106.6187 310983.2631 20.4476 20.1303 PRESSURE: 47518000 -225.693 -473.402 94.762 -473.402 87.9436 0.496567 94.762 0.496567 427.063 GPRESSURE: 47518000 -147.432 -349.854 5.50512 -433.067 134.107 192.049 74.4895 67.9466 358.636 PRESSAVG: 47518000 -39.1633 43.1965 -23.1438 43.1965 44.9498 45.1383 -23.1438 45.1383 -0.0697716 GPRESSAVG: 47518000 -37.5058 43.5885 -22.4467 45.7968 43.2554 44.1529 -23.2085 47.7156 0.433836 TIMING: 47518000 CPU: 56898.8, 0.00888139/step Wall: 56898.8, 0.00888139/step, 6.12323 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47518000 1928.7058 10374.8113 6920.1680 80.1256 -67679.5445 -667.0133 0.0000 0.0000 21882.4494 -27160.2978 309.2319 -49042.7472 -26985.9615 310.0530 96.4379 115.1039 311937.2791 1.9056 2.0612 PRESSURE: 47518500 -377.762 -300.602 -157.273 -300.602 -697.725 -89.1185 -157.273 -89.1185 -296.746 GPRESSURE: 47518500 -388.765 -108.294 -177.706 -226.061 -488.467 -47.3847 -64.4846 -88.7112 -395.303 PRESSAVG: 47518500 -58.7557 3.79548 6.14417 3.79548 35.6367 26.6596 6.14417 26.6596 27.0503 GPRESSAVG: 47518500 -60.0829 2.78611 4.4459 2.00283 35.0728 26.9004 5.17138 25.031 24.7145 TIMING: 47518500 CPU: 56903.3, 0.00889966/step Wall: 56903.3, 0.00889966/step, 6.13458 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47518500 1950.5127 10498.9541 6930.7999 85.0900 -67819.8452 -457.7936 0.0000 0.0000 21791.2156 -27021.0664 307.9427 -48812.2820 -26851.5206 310.8427 -457.4110 -424.1786 313013.5292 1.3104 -0.0985 LDB: ============= START OF LOAD BALANCING ============== 56908.7 LDB: ============== END OF LOAD BALANCING =============== 56908.7 LDB: =============== DONE WITH MIGRATION ================ 56908.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56909.1 LDB: Largest compute 280 load 0.040841 is 13.7% of average load 0.298686 LDB: Average compute 0.011340 is 3.8% of average load 0.298686 LDB: TIME 56909.1 LOAD: AVG 0.298686 MAX 0.319804 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56909.1 LOAD: AVG 0.298686 MAX 0.319804 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56909.1 LOAD: AVG 0.298686 MAX 0.315065 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56909.1 LDB: =============== DONE WITH MIGRATION ================ 56909.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47519000 501.564 -5.81921 -29.3423 -5.81921 385.397 16.9349 -29.3423 16.9349 -327.25 GPRESSURE: 47519000 478.356 88.1099 -100.97 -11.2501 444.321 12.003 156.31 122.124 -312.367 PRESSAVG: 47519000 -18.4357 -20.4944 15.4669 -20.4944 23.3373 -20.0607 15.4669 -20.0607 21.5677 GPRESSAVG: 47519000 -17.3969 -19.1335 15.42 -19.4731 23.1826 -19.4239 16.2517 -18.767 21.223 TIMING: 47519000 CPU: 56907.7, 0.00887728/step Wall: 56907.7, 0.00887728/step, 6.11792 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47519000 1886.8549 10328.8622 6918.6248 87.5422 -67630.2377 -583.1577 0.0000 0.0000 22045.0100 -26946.5013 311.5292 -48991.5113 -26774.3704 311.2988 186.5705 203.4367 311399.6789 8.8231 9.0029 PRESSURE: 47519500 180.029 -306.711 -168.158 -306.711 -425.93 14.133 -168.158 14.133 400.503 GPRESSURE: 47519500 232.717 -275.497 25.0542 -357.331 -349.234 47.2402 -287.542 -74.6848 320.184 PRESSAVG: 47519500 -22.906 -21.5879 20.3969 -21.5879 8.35487 90.5257 20.3969 90.5257 -14.9832 GPRESSAVG: 47519500 -21.735 -20.2031 21.6146 -22.5827 10.1998 91.4451 18.6903 92.1032 -13.7845 TIMING: 47519500 CPU: 56912.1, 0.00887378/step Wall: 56912.1, 0.00887378/step, 6.11428 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47519500 1861.9539 10307.0022 6879.7347 88.8526 -67786.0131 -398.0219 0.0000 0.0000 22293.4121 -26753.0794 315.0395 -49046.4915 -26573.1200 312.0364 51.5339 67.8890 312138.5976 -9.8448 -8.4399 WRITING COORDINATES TO DCD FILE AT STEP 47520000 WRITING COORDINATES TO RESTART FILE AT STEP 47520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47520000 326.343 8.24091 81.4088 8.24091 -259.082 148.885 81.4088 148.885 -484.235 GPRESSURE: 47520000 242.652 7.28188 22.4086 -179.942 -236.264 270.924 -83.1705 76.6579 -338.034 PRESSAVG: 47520000 -27.0625 -64.5163 -39.1131 -64.5163 21.4892 13.1249 -39.1131 13.1249 -0.659896 GPRESSAVG: 47520000 -24.6264 -64.2851 -42.4554 -64.7204 21.5689 11.9539 -37.9719 12.7443 -0.879048 TIMING: 47520000 CPU: 56916.6, 0.00885576/step Wall: 56916.6, 0.00885576/step, 6.10064 hours remaining, 3763.128906 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: 47520000 1901.9293 10380.4781 6860.0912 85.6710 -67786.8998 -619.1902 0.0000 0.0000 21956.1880 -27221.7325 310.2740 -49177.9205 -27049.6927 311.1190 -138.9913 -110.5488 311326.4248 -2.0777 -1.3122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47520000 PRESSURE: 47520500 -76.8268 33.8574 -8.34131 33.8574 -16.9604 -185.336 -8.34131 -185.336 -261.83 GPRESSURE: 47520500 25.1585 146.034 131.685 -124.387 -94.1916 -207.218 113.409 -192.795 -211.236 PRESSAVG: 47520500 -27.9577 5.56595 9.03738 5.56595 55.6457 8.6253 9.03738 8.6253 18.6898 GPRESSAVG: 47520500 -29.4472 7.32088 8.11617 6.26606 53.6731 9.22226 8.11753 7.54167 15.6974 TIMING: 47520500 CPU: 56921, 0.0089091/step Wall: 56921, 0.0089091/step, 6.13614 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47520500 1847.4125 10368.3559 6750.9480 92.3882 -67848.4821 -521.3820 0.0000 0.0000 21858.1426 -27452.6169 308.8885 -49310.7594 -27288.2554 309.5027 -118.5390 -93.4232 311820.4119 15.4593 13.3078 LDB: ============= START OF LOAD BALANCING ============== 56923 LDB: ============== END OF LOAD BALANCING =============== 56923 LDB: =============== DONE WITH MIGRATION ================ 56923 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56923.3 LDB: Largest compute 280 load 0.045270 is 15.1% of average load 0.298827 LDB: Average compute 0.011302 is 3.8% of average load 0.298827 LDB: TIME 56923.3 LOAD: AVG 0.298827 MAX 0.320732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56923.3 LOAD: AVG 0.298827 MAX 0.320732 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56923.3 LOAD: AVG 0.298827 MAX 0.316301 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56923.3 LDB: =============== DONE WITH MIGRATION ================ 56923.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47521000 34.2894 -315.424 -350.908 -315.424 -74.0729 38.2213 -350.908 38.2213 749.478 GPRESSURE: 47521000 77.899 -324.205 -377.963 -332.122 10.6167 -56.0882 -438.284 24.8033 732.691 PRESSAVG: 47521000 16.4225 7.60828 -33.7675 7.60828 -71.0012 -14.5975 -33.7675 -14.5975 -3.61485 GPRESSAVG: 47521000 17.0799 7.28345 -33.8479 7.94664 -70.0215 -16.2993 -32.2253 -10.783 -3.25004 TIMING: 47521000 CPU: 56925.5, 0.00893857/step Wall: 56925.5, 0.00893857/step, 6.1552 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47521000 1842.1231 10206.3870 6875.5966 89.9298 -67633.1433 -525.6308 0.0000 0.0000 21828.2099 -27316.5278 308.4655 -49144.7377 -27141.9110 308.4755 236.5647 273.7355 311586.7115 -19.3978 -18.7305 PRESSURE: 47521500 649.481 172.536 2.97683 172.536 422.556 188.431 2.97683 188.431 265.654 GPRESSURE: 47521500 688.431 54.3942 123.868 223.174 474.683 270.313 -205.576 113.798 300.547 PRESSAVG: 47521500 -62.6496 -4.8305 -94.6355 -4.8305 40.7311 34.6066 -94.6355 34.6066 10.7917 GPRESSAVG: 47521500 -63.0442 -4.36289 -94.0698 -3.56337 40.6166 34.8596 -97.266 33.8586 11.2385 TIMING: 47521500 CPU: 56929.9, 0.00890935/step Wall: 56929.9, 0.00890935/step, 6.13384 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47521500 1836.2544 10317.4106 6827.1325 84.9693 -67841.7185 -518.6350 0.0000 0.0000 21994.5487 -27300.0381 310.8161 -49294.5868 -27117.4546 309.0543 445.8972 487.8867 311546.6754 -3.7089 -3.7297 PRESSURE: 47522000 -105.076 79.2028 4.40756 79.2028 694.506 -361.679 4.40756 -361.679 -549.006 GPRESSURE: 47522000 -73.3038 79.2268 -130.134 73.3582 601.252 -368.046 -122.84 -561.777 -418.118 PRESSAVG: 47522000 -105.589 -11.5447 2.55226 -11.5447 86.5627 -7.69213 2.55226 -7.69213 2.36249 GPRESSAVG: 47522000 -106.077 -10.0262 2.1898 -12.2641 86.0747 -6.1152 5.37187 -6.90027 1.91316 TIMING: 47522000 CPU: 56934.4, 0.00894762/step Wall: 56934.4, 0.00894762/step, 6.15894 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47522000 1920.4531 10358.8814 6851.1248 93.9483 -67708.3683 -704.5011 0.0000 0.0000 22070.0764 -27118.3854 311.8834 -49188.4618 -26938.7583 309.6432 13.4745 36.6100 310324.9748 -5.5547 -6.0296 LDB: ============= START OF LOAD BALANCING ============== 56937.3 LDB: ============== END OF LOAD BALANCING =============== 56937.3 LDB: =============== DONE WITH MIGRATION ================ 56937.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56937.6 LDB: Largest compute 280 load 0.041589 is 13.8% of average load 0.300946 LDB: Average compute 0.011400 is 3.8% of average load 0.300946 LDB: TIME 56937.6 LOAD: AVG 0.300946 MAX 0.321868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56937.6 LOAD: AVG 0.300946 MAX 0.321868 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56937.6 LOAD: AVG 0.300946 MAX 0.318489 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56937.6 LDB: =============== DONE WITH MIGRATION ================ 56937.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47522500 -147.581 -235.403 -45.0641 -235.403 147.714 292.125 -45.0641 292.125 -371.809 GPRESSURE: 47522500 -26.1561 -258.816 -98.8171 -194.528 -44.1858 246.294 60.3624 323.893 -259.31 PRESSAVG: 47522500 -20.5111 1.91256 -34.1617 1.91256 38.2601 -18.2929 -34.1617 -18.2929 -27.9401 GPRESSAVG: 47522500 -20.0065 2.71345 -32.4617 1.65803 36.2285 -18.5291 -33.2054 -18.6198 -28.6014 TIMING: 47522500 CPU: 56938.9, 0.00901303/step Wall: 56938.9, 0.00901303/step, 6.20272 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47522500 1893.9532 10298.9175 6882.6924 75.2063 -67597.6961 -834.3653 0.0000 0.0000 21852.8626 -27428.4293 308.8138 -49281.2919 -27248.4314 309.3865 -123.8921 -109.8839 311589.3275 -3.3970 -4.1265 PRESSURE: 47523000 -434.398 157.935 -474.484 157.935 -175.618 205.007 -474.484 205.007 -232.964 GPRESSURE: 47523000 -331.051 138.646 -299.004 76.4004 -166.904 57.6408 -485.885 302.232 -339.944 PRESSAVG: 47523000 0.105944 -3.54863 -68.6927 -3.54863 51.6723 11.4558 -68.6927 11.4558 -9.39739 GPRESSAVG: 47523000 -0.590428 -6.25434 -69.9768 -2.52417 50.5145 11.6546 -68.3015 11.3424 -10.0926 TIMING: 47523000 CPU: 56943.3, 0.00884043/step Wall: 56943.3, 0.00884044/step, 6.08271 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47523000 1881.7885 10259.4525 6851.8584 67.2961 -67954.2023 -622.3740 0.0000 0.0000 22031.5388 -27484.6420 311.3388 -49516.1808 -27305.6416 308.8919 -280.9934 -279.2997 311472.7481 14.1269 13.2772 PRESSURE: 47523500 214.134 -182.187 -171.649 -182.187 509.097 262.164 -171.649 262.164 206.98 GPRESSURE: 47523500 234.93 -233.318 -364.937 -206.067 592.071 251.967 -168.507 376.497 142.055 PRESSAVG: 47523500 -7.31295 33.895 -63.5017 33.895 65.3637 -13.71 -63.5017 -13.71 -19.8577 GPRESSAVG: 47523500 -6.99381 34.2711 -63.7297 36.2601 65.6388 -13.1231 -63.0113 -12.6945 -19.9485 TIMING: 47523500 CPU: 56947.8, 0.00888813/step Wall: 56947.8, 0.00888813/step, 6.11429 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47523500 1833.5557 10389.2187 6839.0336 78.6734 -68001.3589 -563.8002 0.0000 0.0000 21773.8077 -27650.8700 307.6967 -49424.6777 -27489.7085 309.2279 310.0704 323.0187 311227.4714 12.7310 12.8988 LDB: ============= START OF LOAD BALANCING ============== 56951.5 LDB: ============== END OF LOAD BALANCING =============== 56951.5 LDB: =============== DONE WITH MIGRATION ================ 56951.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56951.9 LDB: Largest compute 108 load 0.039052 is 13.0% of average load 0.299298 LDB: Average compute 0.011340 is 3.8% of average load 0.299298 LDB: TIME 56951.9 LOAD: AVG 0.299298 MAX 0.32413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56951.9 LOAD: AVG 0.299298 MAX 0.32413 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56951.9 LOAD: AVG 0.299298 MAX 0.316568 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56951.9 LDB: =============== DONE WITH MIGRATION ================ 56951.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47524000 -103.226 134.763 -205.679 134.763 -415.65 147.631 -205.679 147.631 226.593 GPRESSURE: 47524000 -240.493 -109.531 -151.808 139.555 -244.784 212.936 -349.712 85.5491 229.304 PRESSAVG: 47524000 38.5121 23.4128 9.7145 23.4128 -39.3199 -40.4554 9.7145 -40.4554 -19.7297 GPRESSAVG: 47524000 36.6772 22.9457 10.8026 22.7943 -36.0612 -41.4194 8.40693 -41.9855 -18.8789 TIMING: 47524000 CPU: 56952.3, 0.00895762/step Wall: 56952.3, 0.00895762/step, 6.16085 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47524000 1827.4733 10207.5760 6812.8749 78.7414 -67863.6972 -570.0920 0.0000 0.0000 21950.3414 -27556.7820 310.1914 -49507.1234 -27386.5460 307.2392 -97.4273 -85.3243 311175.4601 -6.8458 -6.0876 PRESSURE: 47524500 472.646 115.341 157.085 115.341 244.393 -51.4042 157.085 -51.4042 966.287 GPRESSURE: 47524500 524.813 189.535 228.185 157.36 374.093 -91.2425 194.89 -117.768 895.824 PRESSAVG: 47524500 24.0331 13.4055 -20.0466 13.4055 -34.1617 -22.3888 -20.0466 -22.3888 -10.7442 GPRESSAVG: 47524500 23.3446 15.2582 -18.2661 14.5197 -33.8711 -23.5753 -19.9116 -22.9633 -9.41991 TIMING: 47524500 CPU: 56956.7, 0.00891651/step Wall: 56956.7, 0.00891651/step, 6.13134 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47524500 1844.5148 10353.2410 6871.0451 81.3416 -67732.3311 -393.4631 0.0000 0.0000 21769.4505 -27206.2012 307.6351 -48975.6517 -27041.0483 308.5048 561.1086 598.2435 312022.0831 -6.9576 -6.6488 WRITING COORDINATES TO DCD FILE AT STEP 47525000 WRITING COORDINATES TO RESTART FILE AT STEP 47525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47525000 -275.675 -84.4788 307.924 -84.4788 -139.623 420.852 307.924 420.852 977.705 GPRESSURE: 47525000 -214.871 -104.31 209.611 39.5726 -103.645 348.128 251.072 353.86 914.347 PRESSAVG: 47525000 -44.275 31.8811 -19.7536 31.8811 69.2168 -26.9224 -19.7536 -26.9224 -3.14225 GPRESSAVG: 47525000 -45.0686 32.9758 -20.8224 31.4178 70.5255 -27.5047 -20.2398 -27.5243 -2.82667 TIMING: 47525000 CPU: 56961.3, 0.00908776/step Wall: 56961.3, 0.00908776/step, 6.24784 hours remaining, 3763.128906 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: 47525000 1878.7109 10391.2949 6865.1621 90.4883 -67861.4438 -420.6392 0.0000 0.0000 22096.6358 -26959.7911 312.2587 -49056.4269 -26788.7361 310.4808 187.4691 198.6107 310803.0505 7.2665 7.5434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47525000 LDB: ============= START OF LOAD BALANCING ============== 56966 LDB: ============== END OF LOAD BALANCING =============== 56966 LDB: =============== DONE WITH MIGRATION ================ 56966 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56966.3 LDB: Largest compute 280 load 0.042308 is 14.0% of average load 0.301169 LDB: Average compute 0.011333 is 3.8% of average load 0.301169 LDB: TIME 56966.3 LOAD: AVG 0.301169 MAX 0.330785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56966.3 LOAD: AVG 0.301169 MAX 0.330785 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56966.4 LOAD: AVG 0.301169 MAX 0.318693 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56966.4 LDB: =============== DONE WITH MIGRATION ================ 56966.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47525500 -589.041 -435.16 150.069 -435.16 60.9554 -381.863 150.069 -381.863 -202.273 GPRESSURE: 47525500 -401.558 -427.039 327.339 -467.55 -60.4779 -219.398 -170.776 -178.694 -208.514 PRESSAVG: 47525500 -31.8578 10.2572 37.214 10.2572 41.504 20.382 37.214 20.382 29.0608 GPRESSAVG: 47525500 -32.8231 9.038 38.8505 12.2081 40.6794 22.3014 36.311 20.1751 30.9291 TIMING: 47525500 CPU: 56965.8, 0.00913075/step Wall: 56965.8, 0.00913075/step, 6.27612 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47525500 1924.0718 10502.6240 6875.1452 89.0353 -67735.2001 -542.5026 0.0000 0.0000 21955.0496 -26931.7767 310.2579 -48886.8263 -26765.8089 311.4281 -243.4528 -223.5169 310929.8742 12.9023 12.9285 PRESSURE: 47526000 456.601 -49.4539 -173.991 -49.4539 -89.552 -161.919 -173.991 -161.919 159.469 GPRESSURE: 47526000 462.494 -102.427 -179.367 -87.1939 62.3621 -88.1799 -87.2957 -94.6535 81.5843 PRESSAVG: 47526000 -65.7068 10.9794 -32.0147 10.9794 94.6303 -40.9 -32.0147 -40.9 -27.7907 GPRESSAVG: 47526000 -68.0744 12.1286 -31.7692 8.89706 92.9392 -43.0626 -31.9788 -39.1731 -28.2622 TIMING: 47526000 CPU: 56970.3, 0.00898503/step Wall: 56970.3, 0.00898504/step, 6.17472 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47526000 1871.7520 10352.5251 6797.9181 81.2577 -67703.1484 -603.6428 0.0000 0.0000 21982.3262 -27221.0120 310.6434 -49203.3381 -27037.6912 311.2227 175.5061 202.1466 312525.0743 0.3776 -1.1325 PRESSURE: 47526500 -262.125 31.6099 79.6667 31.6099 60.0004 72.9183 79.6667 72.9183 -434.417 GPRESSURE: 47526500 -315.429 39.0458 -59.5593 61.8016 268.815 -6.02822 -144.703 195.624 -486.487 PRESSAVG: 47526500 -52.5082 38.7674 21.3165 38.7674 35.3352 53.9434 21.3165 53.9434 0.416891 GPRESSAVG: 47526500 -51.2784 40.2124 21.9197 37.7493 36.3708 55.9179 23.725 55.4889 -0.0813768 TIMING: 47526500 CPU: 56974.9, 0.00904759/step Wall: 56974.9, 0.00904759/step, 6.21645 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47526500 1914.5485 10418.9675 6852.9815 83.4804 -67770.9982 -445.5999 0.0000 0.0000 21861.3534 -27085.2667 308.9338 -48946.6201 -26912.6770 310.0293 -212.1804 -177.7002 313238.3788 -5.5854 -4.9963 LDB: ============= START OF LOAD BALANCING ============== 56980.4 LDB: ============== END OF LOAD BALANCING =============== 56980.4 LDB: =============== DONE WITH MIGRATION ================ 56980.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56980.7 LDB: Largest compute 280 load 0.042737 is 14.2% of average load 0.300317 LDB: Average compute 0.011286 is 3.8% of average load 0.300317 LDB: TIME 56980.7 LOAD: AVG 0.300317 MAX 0.319926 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56980.7 LOAD: AVG 0.300317 MAX 0.319926 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56980.7 LOAD: AVG 0.300317 MAX 0.317258 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56980.7 LDB: =============== DONE WITH MIGRATION ================ 56980.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47527000 -262.846 331.941 -35.3629 331.941 394.183 -341.34 -35.3629 -341.34 -89.0613 GPRESSURE: 47527000 -190.286 470.912 -55.8461 272.789 339.911 -474.75 -90.5278 -432.883 -27.1264 PRESSAVG: 47527000 -19.6758 21.849 57.9775 21.849 50.8259 -29.5486 57.9775 -29.5486 -1.71512 GPRESSAVG: 47527000 -17.2491 21.4118 57.5361 20.0991 50.8385 -27.951 60.132 -28.5597 -0.839096 TIMING: 47527000 CPU: 56979.3, 0.00895635/step Wall: 56979.3, 0.00895636/step, 6.15252 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47527000 1866.2608 10411.2710 6792.9744 83.8861 -67822.1608 -387.5968 0.0000 0.0000 21986.6511 -27068.7141 310.7045 -49055.3652 -26897.8626 310.9199 14.0920 40.8326 313310.5023 9.8116 10.9168 PRESSURE: 47527500 -504.976 -217.853 -62.5675 -217.853 -872.488 179.647 -62.5675 179.647 -1168.32 GPRESSURE: 47527500 -516.507 -237.947 -170.765 -256.683 -739.375 130.111 36.0246 124.06 -1210.89 PRESSAVG: 47527500 -4.07006 -27.3921 -34.7388 -27.3921 6.69846 -14.7028 -34.7388 -14.7028 -14.533 GPRESSAVG: 47527500 -2.64492 -27.2135 -37.0237 -26.8127 6.84607 -14.5785 -36.5209 -16.2548 -14.7134 TIMING: 47527500 CPU: 56983.8, 0.00893414/step Wall: 56983.8, 0.00893414/step, 6.13602 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47527500 1885.2670 10560.1269 6880.6486 70.5056 -67678.3152 -611.6262 0.0000 0.0000 21775.3256 -27118.0677 307.7181 -48893.3933 -26950.2429 309.3297 -848.5936 -822.2556 313289.6329 -3.9682 -3.5041 PRESSURE: 47528000 234.132 179.894 520.298 179.894 13.6839 -437.253 520.298 -437.253 -449.125 GPRESSURE: 47528000 157.979 411.239 407.53 111.246 120.483 -489.646 516.886 -107.294 -414.296 PRESSAVG: 47528000 -23.688 33.1927 6.35725 33.1927 9.36657 -36.8982 6.35725 -36.8982 -16.2561 GPRESSAVG: 47528000 -22.7843 32.2291 6.2897 33.2234 8.50775 -40.2382 7.4092 -34.9064 -15.5752 TIMING: 47528000 CPU: 56988.3, 0.00894682/step Wall: 56988.3, 0.00894682/step, 6.14348 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47528000 1899.7842 10442.6216 6865.0967 78.1958 -67482.3967 -659.1182 0.0000 0.0000 21934.4436 -26921.3730 309.9667 -48855.8166 -26750.9311 310.3284 -67.1029 -45.2780 313625.2511 -10.1925 -9.9506 PRESSURE: 47528500 -139.455 206.534 376.273 206.534 -84.0746 388.695 376.273 388.695 19.7637 GPRESSURE: 47528500 -193.609 245.941 246.86 186.144 46.3586 463.004 402.932 356.166 50.1225 PRESSAVG: 47528500 80.6232 -24.9403 -4.17071 -24.9403 -51.1517 -25.955 -4.17071 -25.955 19.0089 GPRESSAVG: 47528500 78.8424 -26.062 -4.02021 -23.0106 -51.4593 -24.5856 -5.33617 -27.3379 19.415 TIMING: 47528500 CPU: 56992.7, 0.00894809/step Wall: 56992.7, 0.00894809/step, 6.14311 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47528500 1829.9692 10297.6354 6835.0647 80.0960 -67896.0973 -426.2093 0.0000 0.0000 22147.3235 -27132.2179 312.9750 -49279.5413 -26952.6900 311.2385 -67.9220 -32.3760 312513.9341 16.1601 15.5994 LDB: ============= START OF LOAD BALANCING ============== 56994.7 LDB: ============== END OF LOAD BALANCING =============== 56994.7 LDB: =============== DONE WITH MIGRATION ================ 56994.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 56995.1 LDB: Largest compute 280 load 0.041598 is 13.9% of average load 0.299952 LDB: Average compute 0.011304 is 3.8% of average load 0.299952 LDB: TIME 56995.1 LOAD: AVG 0.299952 MAX 0.334347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 56995.1 LOAD: AVG 0.299952 MAX 0.334347 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 56995.1 LOAD: AVG 0.299952 MAX 0.317768 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 56995.1 LDB: =============== DONE WITH MIGRATION ================ 56995.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47529000 -114.443 231.251 218.339 231.251 -77.0973 -307.521 218.339 -307.521 -714.114 GPRESSURE: 47529000 -154.567 358.599 140.459 217.622 -69.1474 -282.303 409.931 -216.119 -677.734 PRESSAVG: 47529000 15.4461 10.0709 -5.52606 10.0709 -9.78424 -35.5101 -5.52606 -35.5101 -4.48026 GPRESSAVG: 47529000 15.1577 10.8772 -4.35061 10.7749 -10.1124 -35.4012 -4.97773 -35.7789 -5.15875 TIMING: 47529000 CPU: 56997.2, 0.00897017/step Wall: 56997.2, 0.00897017/step, 6.15703 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47529000 1892.5771 10418.8637 6828.9166 78.5096 -67594.5961 -724.3970 0.0000 0.0000 21910.7102 -27189.4159 309.6313 -49100.1261 -27024.0351 310.1054 -301.8849 -300.4829 311415.3999 0.3939 -0.0378 PRESSURE: 47529500 -449.478 84.3341 199.395 84.3341 -106.409 144.171 199.395 144.171 146.638 GPRESSURE: 47529500 -295.521 30.1792 197.013 158.953 -201.594 61.4445 80.3273 248.53 131.48 PRESSAVG: 47529500 -22.5742 21.0259 86.5892 21.0259 20.8027 47.4279 86.5892 47.4279 -11.7874 GPRESSAVG: 47529500 -21.8119 20.0657 89.2612 18.7431 21.9343 47.1291 85.3875 47.2328 -10.4726 TIMING: 47529500 CPU: 57001.7, 0.00902118/step Wall: 57001.7, 0.00902118/step, 6.19079 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47529500 1827.3308 10303.3389 6766.0564 69.2103 -67689.2630 -494.6157 0.0000 0.0000 21756.2497 -27461.6927 307.4485 -49217.9424 -27283.2110 309.7310 -136.4162 -121.8785 312950.3497 -4.5196 -3.4501 WRITING COORDINATES TO DCD FILE AT STEP 47530000 WRITING COORDINATES TO RESTART FILE AT STEP 47530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47530000 -250.457 161.862 107.026 161.862 -770.273 -140.146 107.026 -140.146 -69.9615 GPRESSURE: 47530000 -293.119 221.754 164.289 222.283 -724.429 70.0055 99.0721 -180.346 -44.362 PRESSAVG: 47530000 20.1374 20.4077 140.293 20.4077 -9.66531 -9.19922 140.293 -9.19922 3.64957 GPRESSAVG: 47530000 21.3157 20.6266 138.368 19.9513 -10.0693 -7.98585 138.77 -9.08487 1.60168 TIMING: 47530000 CPU: 57006.2, 0.00901238/step Wall: 57006.2, 0.00901239/step, 6.1835 hours remaining, 3763.128906 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: 47530000 1894.1268 10304.3530 6790.1037 87.0728 -67668.5476 -755.4907 0.0000 0.0000 21916.4306 -27431.9514 309.7121 -49348.3820 -27258.9008 309.9781 -363.5638 -353.9699 311463.5406 4.7072 4.2827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47530000 LDB: ============= START OF LOAD BALANCING ============== 57009.1 LDB: ============== END OF LOAD BALANCING =============== 57009.1 LDB: =============== DONE WITH MIGRATION ================ 57009.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57009.5 LDB: Largest compute 280 load 0.041162 is 13.8% of average load 0.299339 LDB: Average compute 0.011315 is 3.8% of average load 0.299339 LDB: TIME 57009.5 LOAD: AVG 0.299339 MAX 0.321816 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57009.5 LOAD: AVG 0.299339 MAX 0.321816 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57009.5 LOAD: AVG 0.299339 MAX 0.316976 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57009.5 LDB: =============== DONE WITH MIGRATION ================ 57009.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47530500 188.316 -270.428 44.2275 -270.428 -163.495 299.754 44.2275 299.754 59.2789 GPRESSURE: 47530500 177.096 -58.024 150.99 -180.591 -70.4968 336.985 352.003 249.192 73.8084 PRESSAVG: 47530500 54.5427 -38.4622 21.1507 -38.4622 -43.1046 -25.5577 21.1507 -25.5577 53.3093 GPRESSAVG: 47530500 55.5666 -36.7109 22.8677 -39.5748 -44.0923 -25.1388 24.1966 -25.061 52.6437 TIMING: 47530500 CPU: 57010.8, 0.00901628/step Wall: 57010.8, 0.00901627/step, 6.18491 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47530500 1848.6247 10301.1486 6784.5709 81.9071 -67944.4303 -416.3595 0.0000 0.0000 21925.8085 -27418.7299 309.8447 -49344.5384 -27245.3144 308.5671 28.0334 60.1358 312037.3269 21.5825 21.3727 PRESSURE: 47531000 -397.341 -258.345 59.0479 -258.345 200.99 -139.491 59.0479 -139.491 -17.9474 GPRESSURE: 47531000 -276.677 -144.757 164.72 -359.206 151.735 -43.6947 -46.0837 -123.545 -1.37659 PRESSAVG: 47531000 3.97403 30.6364 27.8527 30.6364 21.0459 62.2376 27.8527 62.2376 23.4782 GPRESSAVG: 47531000 5.58722 28.6946 28.5022 29.6593 20.0099 62.745 27.8784 66.4802 23.3508 TIMING: 47531000 CPU: 57015.2, 0.00891046/step Wall: 57015.2, 0.00891047/step, 6.11109 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47531000 1859.6677 10314.4769 6799.4333 84.8631 -67948.5610 -577.3526 0.0000 0.0000 21786.9315 -27680.5411 307.8821 -49467.4726 -27505.3664 309.0085 -71.4330 -42.1064 311345.4492 16.1661 16.3160 PRESSURE: 47531500 273.863 -445.279 18.5448 -445.279 253.858 127.747 18.5448 127.747 90.9454 GPRESSURE: 47531500 412.908 -364.437 -96.6849 -348.495 273.478 23.1206 -90.9643 122.899 31.5234 PRESSAVG: 47531500 -36.0595 -34.9015 -9.45107 -34.9015 4.15333 4.57536 -9.45107 4.57536 4.04506 GPRESSAVG: 47531500 -38.6022 -35.5761 -10.8814 -31.1518 3.91513 3.63315 -9.76004 5.47923 5.63742 TIMING: 47531500 CPU: 57019.7, 0.00890545/step Wall: 57019.7, 0.00890545/step, 6.10642 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47531500 1899.8802 10358.2406 6769.3881 80.8617 -68091.9269 -313.5635 0.0000 0.0000 21812.3753 -27484.7445 308.2417 -49297.1199 -27321.3864 308.3860 206.2220 239.3032 311937.9164 -9.2870 -9.6832 LDB: ============= START OF LOAD BALANCING ============== 57023.4 LDB: ============== END OF LOAD BALANCING =============== 57023.4 LDB: =============== DONE WITH MIGRATION ================ 57023.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57023.7 LDB: Largest compute 280 load 0.042657 is 14.2% of average load 0.300306 LDB: Average compute 0.011337 is 3.8% of average load 0.300306 LDB: TIME 57023.7 LOAD: AVG 0.300306 MAX 0.321668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57023.7 LOAD: AVG 0.300306 MAX 0.321668 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57023.7 LOAD: AVG 0.300306 MAX 0.317779 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57023.7 LDB: =============== DONE WITH MIGRATION ================ 57023.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47532000 -451.399 132.74 75.5178 132.74 -626.283 250.274 75.5178 250.274 -341.666 GPRESSURE: 47532000 -471.138 36.8845 89.1502 11.0008 -626.566 206.318 189.695 173.825 -362.029 PRESSAVG: 47532000 26.6407 39.8511 13.0793 39.8511 -13.1072 -20.0033 13.0793 -20.0033 8.81591 GPRESSAVG: 47532000 29.5663 37.9171 12.1495 38.6906 -13.329 -19.9541 13.863 -21.2727 9.1427 TIMING: 47532000 CPU: 57024.1, 0.00890028/step Wall: 57024.1, 0.00890028/step, 6.10164 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47532000 1896.8303 10348.9154 6832.8519 84.1352 -68005.7142 -561.4703 0.0000 0.0000 22174.4401 -27230.0118 313.3582 -49404.4518 -27053.2815 309.9681 -473.1157 -486.5776 312118.3183 7.4498 8.4600 PRESSURE: 47532500 -500.359 -84.9175 224.455 -84.9175 125.124 -441.41 224.455 -441.41 -468.104 GPRESSURE: 47532500 -372.71 133.306 -54.9699 -110.085 76.8226 -427.924 224.123 -129.419 -480.853 PRESSAVG: 47532500 8.80443 7.74874 -42.3338 7.74874 -66.2924 -70.49 -42.3338 -70.49 -16.3299 GPRESSAVG: 47532500 9.07307 10.3023 -41.0484 8.45039 -66.3279 -70.0674 -42.678 -68.9001 -16.7437 TIMING: 47532500 CPU: 57028.6, 0.00893997/step Wall: 57028.6, 0.00893997/step, 6.1276 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47532500 1850.7988 10317.5533 6805.1625 85.0963 -67956.9069 -365.4351 0.0000 0.0000 21972.9281 -27290.8030 310.5105 -49263.7311 -27119.0832 310.5145 -281.1134 -258.9137 310779.0348 -24.6060 -24.6662 PRESSURE: 47533000 57.2257 -4.82183 -159.413 -4.82183 529.786 102.646 -159.413 102.646 390.178 GPRESSURE: 47533000 47.2296 183.645 -160.667 -155.526 465.366 -63.5472 21.0006 152.294 484.915 PRESSAVG: 47533000 49.5593 21.6338 34.8858 21.6338 35.4081 -18.0691 34.8858 -18.0691 4.30867 GPRESSAVG: 47533000 48.453 21.7748 34.5811 20.1422 36.0505 -18.2545 33.4169 -17.5104 4.47443 TIMING: 47533000 CPU: 57033.1, 0.00896913/step Wall: 57033.1, 0.00896913/step, 6.14634 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47533000 1811.4645 10415.5535 6808.7783 66.2174 -68097.7488 -536.9784 0.0000 0.0000 21835.3708 -27697.3429 308.5666 -49532.7136 -27531.4104 308.8851 325.7299 332.5036 309569.7463 29.7587 29.6593 LDB: ============= START OF LOAD BALANCING ============== 57037.7 LDB: ============== END OF LOAD BALANCING =============== 57037.7 LDB: =============== DONE WITH MIGRATION ================ 57037.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57038.1 LDB: Largest compute 280 load 0.039264 is 13.1% of average load 0.299971 LDB: Average compute 0.011322 is 3.8% of average load 0.299971 LDB: TIME 57038.1 LOAD: AVG 0.299971 MAX 0.326259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57038.1 LOAD: AVG 0.299971 MAX 0.326259 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57038.1 LOAD: AVG 0.299971 MAX 0.317267 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57038.1 LDB: =============== DONE WITH MIGRATION ================ 57038.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47533500 466.199 301.778 18.2005 301.778 443.472 331.769 18.2005 331.769 199.748 GPRESSURE: 47533500 577.717 258.253 164.991 148.41 314.276 294.122 -59.8923 412.049 232.821 PRESSAVG: 47533500 2.00249 81.3704 -23.2876 81.3704 15.2493 -11.1737 -23.2876 -11.1737 -37.2966 GPRESSAVG: 47533500 0.63574 81.4784 -23.5786 79.9301 13.1298 -13.508 -22.0495 -10.4415 -37.6961 TIMING: 47533500 CPU: 57037.6, 0.00903461/step Wall: 57037.6, 0.00903461/step, 6.18996 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47533500 1804.8055 10287.3745 6783.5019 82.7880 -67808.9900 -626.6241 0.0000 0.0000 21991.3429 -27485.8013 310.7708 -49477.1442 -27320.3634 307.9519 369.8064 374.9381 311373.7741 -6.6816 -7.9768 PRESSURE: 47534000 -295.785 129.72 173.256 129.72 -205.113 -314.468 173.256 -314.468 -259.393 GPRESSURE: 47534000 -180.65 47.026 369.637 90.7746 -249.791 -317.747 525.64 -193.843 -222.227 PRESSAVG: 47534000 -68.5854 85.6202 -37.0948 85.6202 42.3931 -48.0675 -37.0948 -48.0675 -4.53055 GPRESSAVG: 47534000 -66.9472 84.1597 -35.3893 85.5596 41.275 -45.9833 -36.8422 -48.4421 -4.20078 TIMING: 47534000 CPU: 57042, 0.00891736/step Wall: 57042, 0.00891736/step, 6.10839 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47534000 1881.1527 10438.0787 6829.9608 84.9925 -68017.5318 -551.9140 0.0000 0.0000 22006.3567 -27328.9044 310.9829 -49335.2611 -27150.1987 309.7321 -253.4304 -217.5559 311624.7718 -10.2409 -9.9577 PRESSURE: 47534500 349.198 336.063 -312.11 336.063 34.4679 126.04 -312.11 126.04 127.115 GPRESSURE: 47534500 337.69 286.045 -375.157 162.191 -17.5476 25.7225 -3.42951 137.07 231.045 PRESSAVG: 47534500 30.219 35.3596 -15.8307 35.3596 4.86814 23.9039 -15.8307 23.9039 -18.1506 GPRESSAVG: 47534500 29.9035 35.5728 -17.8815 34.5391 3.80809 23.9693 -14.5048 21.6496 -17.5577 TIMING: 47534500 CPU: 57046.5, 0.00891419/step Wall: 57046.5, 0.00891419/step, 6.10498 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47534500 1787.5062 10269.2018 6844.9076 91.9155 -67856.1609 -630.7006 0.0000 0.0000 21938.3427 -27554.9877 310.0218 -49493.3304 -27381.6247 309.2692 170.2603 183.7294 311220.3798 5.6455 5.3846 LDB: ============= START OF LOAD BALANCING ============== 57052 LDB: ============== END OF LOAD BALANCING =============== 57052 LDB: =============== DONE WITH MIGRATION ================ 57052 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57052.4 LDB: Largest compute 280 load 0.045134 is 15.0% of average load 0.301196 LDB: Average compute 0.011388 is 3.8% of average load 0.301196 LDB: TIME 57052.4 LOAD: AVG 0.301196 MAX 0.335222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57052.4 LOAD: AVG 0.301196 MAX 0.335222 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57052.4 LOAD: AVG 0.301196 MAX 0.318969 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57052.4 LDB: =============== DONE WITH MIGRATION ================ 57052.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47535000 WRITING COORDINATES TO RESTART FILE AT STEP 47535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47535000 187.403 180.438 237.998 180.438 194.148 14.9694 237.998 14.9694 210.919 GPRESSURE: 47535000 185.987 238.075 157.515 180.476 261.357 -68.7195 244.103 118.958 188.395 PRESSAVG: 47535000 26.5693 21.487 -60.0004 21.487 -66.6987 26.045 -60.0004 26.045 -10.1783 GPRESSAVG: 47535000 27.0231 21.9475 -59.0845 23.168 -67.9668 25.8707 -60.8122 28.7764 -8.06305 TIMING: 47535000 CPU: 57051, 0.0090292/step Wall: 57051, 0.0090292/step, 6.1825 hours remaining, 3763.128906 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: 47535000 1890.2443 10432.9198 6858.3699 77.8083 -67788.1625 -537.0610 0.0000 0.0000 21750.4914 -27315.3899 307.3672 -49065.8813 -27140.5652 308.9049 197.4900 211.9132 310402.9384 -16.7692 -16.3356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47535000 PRESSURE: 47535500 -176.95 -160.109 -113.439 -160.109 -588.655 262.259 -113.439 262.259 -510.818 GPRESSURE: 47535500 -163.744 -224.697 -133.048 -182.592 -537.825 148.702 147.893 215.602 -464.611 PRESSAVG: 47535500 12.3034 83.6002 -74.3004 83.6002 30.7463 10.5551 -74.3004 10.5551 -12.49 GPRESSAVG: 47535500 13.2445 82.8018 -73.963 82.1156 32.6581 11.1831 -75.1346 9.27395 -12.1956 TIMING: 47535500 CPU: 57055.5, 0.00902881/step Wall: 57055.5, 0.00902881/step, 6.18097 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47535500 1837.9083 10330.3568 6870.2265 80.6296 -67749.5308 -687.1405 0.0000 0.0000 21910.2688 -27407.2813 309.6251 -49317.5501 -27232.8764 309.3034 -425.4745 -388.7268 311281.7500 10.1866 11.2356 PRESSURE: 47536000 220.806 121.838 31.4455 121.838 220.274 -184.908 31.4455 -184.908 -281.21 GPRESSURE: 47536000 211.347 210.941 177.286 146.469 166.299 -398.754 -116.502 -163.461 -157.702 PRESSAVG: 47536000 2.22187 67.3521 19.9205 67.3521 -19.9694 29.34 19.9205 29.34 -3.17961 GPRESSAVG: 47536000 -0.394458 67.0433 19.1742 67.9545 -19.0611 28.7517 21.7787 32.0812 -2.88399 TIMING: 47536000 CPU: 57060, 0.00903105/step Wall: 57060, 0.00903105/step, 6.18125 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47536000 1912.7137 10242.4481 6783.0793 91.0469 -67899.6439 -481.1207 0.0000 0.0000 22031.9302 -27319.5465 311.3443 -49351.4767 -27159.8807 309.6588 53.2897 73.3144 310969.8372 -6.9757 -7.4465 PRESSURE: 47536500 54.2738 -38.678 -146.71 -38.678 -92.1681 44.9708 -146.71 44.9708 -547.214 GPRESSURE: 47536500 74.0822 -207.922 40.3833 129.469 -217.579 17.6278 -139.247 -132.46 -342.509 PRESSAVG: 47536500 15.4669 59.8763 -2.81038 59.8763 -27.0786 -29.2763 -2.81038 -29.2763 -17.3905 GPRESSAVG: 47536500 17.1515 60.2319 -1.86982 60.7604 -29.95 -27.2681 -4.15046 -30.6466 -16.0054 TIMING: 47536500 CPU: 57064.6, 0.00901704/step Wall: 57064.6, 0.00901704/step, 6.17041 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47536500 1907.5722 10217.2619 6805.3004 83.0344 -67756.2913 -723.8921 0.0000 0.0000 21687.5648 -27779.4497 306.4779 -49467.0145 -27609.8337 308.7069 -195.0362 -162.0020 310714.8961 -9.6674 -9.6013 LDB: ============= START OF LOAD BALANCING ============== 57066.5 LDB: ============== END OF LOAD BALANCING =============== 57066.5 LDB: =============== DONE WITH MIGRATION ================ 57066.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57066.9 LDB: Largest compute 280 load 0.042429 is 14.0% of average load 0.302088 LDB: Average compute 0.011374 is 3.8% of average load 0.302088 LDB: TIME 57066.9 LOAD: AVG 0.302088 MAX 0.324061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57066.9 LOAD: AVG 0.302088 MAX 0.324061 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57066.9 LOAD: AVG 0.302088 MAX 0.320055 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57066.9 LDB: =============== DONE WITH MIGRATION ================ 57066.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47537000 46.872 69.6386 -6.41383 69.6386 487.864 -110.916 -6.41383 -110.916 313.657 GPRESSURE: 47537000 309.02 214.467 -56.6908 189.234 404.938 -184.192 -60.0086 -32.6024 162.267 PRESSAVG: 47537000 -11.5856 79.3492 11.8629 79.3492 -42.7057 -20.6422 11.8629 -20.6422 19.3609 GPRESSAVG: 47537000 -12.8278 81.985 12.8136 79.1821 -41.0751 -21.9214 10.0476 -20.5436 16.6499 TIMING: 47537000 CPU: 57069, 0.0089723/step Wall: 57069, 0.0089723/step, 6.13855 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47537000 1843.9300 10308.7910 6834.6964 84.8778 -67777.8246 -638.7994 0.0000 0.0000 21903.6333 -27440.6955 309.5313 -49344.3288 -27271.0677 308.2463 282.7974 292.0753 310752.7528 -11.6435 -12.4176 PRESSURE: 47537500 -530.875 -111.969 -58.8659 -111.969 -256.036 -173.728 -58.8659 -173.728 -575.383 GPRESSURE: 47537500 -648.162 -7.89948 -117.362 6.82218 -168.515 -131.704 -226.802 -153.53 -415.146 PRESSAVG: 47537500 83.2417 -15.9981 20.8457 -15.9981 -32.5191 -10.139 20.8457 -10.139 -15.125 GPRESSAVG: 47537500 84.3413 -17.9969 20.9654 -14.3782 -34.6144 -12.1282 21.1522 -9.81807 -14.2781 TIMING: 47537500 CPU: 57073.5, 0.00896371/step Wall: 57073.5, 0.00896371/step, 6.13143 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47537500 1868.8448 10362.3119 6855.6993 85.1053 -67937.0564 -600.6985 0.0000 0.0000 22060.2229 -27305.5706 311.7441 -49365.7935 -27130.1319 309.8116 -454.0981 -410.6073 310041.4622 11.8659 11.8163 PRESSURE: 47538000 512.952 -161.686 639.501 -161.686 444.735 -127.516 639.501 -127.516 -88.1297 GPRESSURE: 47538000 636.547 -235.232 795.126 84.711 348.155 -24.5499 488.422 49.1944 -13.5262 PRESSAVG: 47538000 44.4756 46.7808 26.4854 46.7808 -35.5801 -7.41894 26.4854 -7.41894 29.0717 GPRESSAVG: 47538000 43.5988 48.6308 27.4477 45.5827 -34.1769 -7.93731 25.23 -6.68955 29.4489 TIMING: 47538000 CPU: 57078, 0.00900919/step Wall: 57078, 0.00900919/step, 6.16128 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47538000 1859.9446 10395.7304 6849.5063 81.6501 -67910.4043 -623.0724 0.0000 0.0000 21894.6711 -27451.9742 309.4047 -49346.6453 -27291.5696 309.3881 289.8526 323.7254 309608.6867 12.6557 12.9569 LDB: ============= START OF LOAD BALANCING ============== 57080.9 LDB: ============== END OF LOAD BALANCING =============== 57080.9 LDB: =============== DONE WITH MIGRATION ================ 57080.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57081.2 LDB: Largest compute 280 load 0.042141 is 14.0% of average load 0.301982 LDB: Average compute 0.011405 is 3.8% of average load 0.301982 LDB: TIME 57081.2 LOAD: AVG 0.301982 MAX 0.333386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57081.2 LOAD: AVG 0.301982 MAX 0.333386 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57081.2 LOAD: AVG 0.301982 MAX 0.319467 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57081.2 LDB: =============== DONE WITH MIGRATION ================ 57081.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47538500 -438.38 78.3641 8.2696 78.3641 -383.229 380.567 8.2696 380.567 -535.5 GPRESSURE: 47538500 -541.301 180.774 229.58 74.393 -266.589 545.682 12.8466 209.009 -530.35 PRESSAVG: 47538500 61.3083 7.89358 -62.6716 7.89358 -25.211 -4.86922 -62.6716 -4.86922 5.72223 GPRESSAVG: 47538500 60.3762 7.34631 -62.2455 8.80353 -23.5524 -3.28366 -60.8674 -3.3062 4.078 TIMING: 47538500 CPU: 57082.5, 0.00896526/step Wall: 57082.5, 0.00896526/step, 6.13 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47538500 1881.6703 10432.3651 6877.7097 76.3752 -68061.0169 -422.3520 0.0000 0.0000 22114.6829 -27100.5658 312.5138 -49215.2487 -26927.6036 309.2510 -452.3694 -446.0802 311875.1742 13.9398 13.6339 PRESSURE: 47539000 23.9286 65.1415 -430.522 65.1415 -596.66 130.492 -430.522 130.492 -688.992 GPRESSURE: 47539000 58.0627 18.4065 -466.319 48.2407 -529.138 194.977 -249.959 16.3929 -747.896 PRESSAVG: 47539000 6.61747 -25.9767 -78.0271 -25.9767 -18.5096 13.245 -78.0271 13.245 1.07007 GPRESSAVG: 47539000 8.52583 -26.6515 -78.5669 -28.504 -18.2193 12.8718 -77.0526 13.6922 1.30742 TIMING: 47539000 CPU: 57087, 0.00890409/step Wall: 57087, 0.0089041/step, 6.08694 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47539000 1940.2992 10372.3386 6837.9729 96.3679 -67727.6168 -698.0394 0.0000 0.0000 22092.7652 -27085.9125 312.2040 -49178.6777 -26905.2066 311.3749 -420.5743 -406.3239 311213.4125 -3.6074 -2.7954 PRESSURE: 47539500 -324.107 32.0912 -69.3957 32.0912 -59.3263 167.323 -69.3957 167.323 -364.173 GPRESSURE: 47539500 -276.209 192.941 -235.844 58.4944 -137.392 395.968 -170.474 248.089 -251.104 PRESSAVG: 47539500 28.3636 78.0572 -40.373 78.0572 31.7081 21.673 -40.373 21.673 15.6348 GPRESSAVG: 47539500 28.3381 79.2233 -41.5923 77.8532 31.8757 19.6874 -41.7606 21.3286 15.7337 TIMING: 47539500 CPU: 57091.4, 0.00891354/step Wall: 57091.4, 0.00891354/step, 6.09216 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47539500 1921.8474 10429.7088 6854.1603 92.7592 -67625.9196 -737.2137 0.0000 0.0000 22141.7348 -26922.9228 312.8960 -49064.6576 -26754.8466 311.8120 -249.2021 -221.5684 311457.6946 25.2355 25.3158 LDB: ============= START OF LOAD BALANCING ============== 57095.1 LDB: ============== END OF LOAD BALANCING =============== 57095.2 LDB: =============== DONE WITH MIGRATION ================ 57095.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57095.5 LDB: Largest compute 2530 load 0.040680 is 13.6% of average load 0.299379 LDB: Average compute 0.011321 is 3.8% of average load 0.299379 LDB: TIME 57095.5 LOAD: AVG 0.299379 MAX 0.324426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57095.5 LOAD: AVG 0.299379 MAX 0.324426 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57095.5 LOAD: AVG 0.299379 MAX 0.31647 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57095.5 LDB: =============== DONE WITH MIGRATION ================ 57095.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47540000 WRITING COORDINATES TO RESTART FILE AT STEP 47540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47540000 -286.995 9.87027 28.3989 9.87027 -185.449 -265.743 28.3989 -265.743 487.253 GPRESSURE: 47540000 -296.532 -15.3933 220.819 -142.064 -32.417 -299.484 85.4777 -219.715 432.911 PRESSAVG: 47540000 3.73919 50.5525 27.2671 50.5525 36.4449 -17.835 27.2671 -17.835 -19.7498 GPRESSAVG: 47540000 4.54658 51.7513 27.4684 51.7006 38.2841 -18.05 25.9395 -16.2789 -19.8771 TIMING: 47540000 CPU: 57095.9, 0.0089767/step Wall: 57095.9, 0.0089767/step, 6.13408 hours remaining, 3763.128906 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: 47540000 1835.7084 10444.6010 6834.5004 80.2728 -67847.4915 -483.8785 0.0000 0.0000 22102.5656 -27033.7217 312.3425 -49136.2873 -26861.3501 311.4870 4.9362 34.6540 311682.8793 6.8114 7.6512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47540000 PRESSURE: 47540500 -171.743 -0.343528 334.63 -0.343528 -170.037 -460.642 334.63 -460.642 -332.294 GPRESSURE: 47540500 -92.8699 -58.7336 432.096 7.79185 -131.785 -399.613 379.056 -223.673 -371.408 PRESSAVG: 47540500 -76.2351 -2.04001 0.377538 -2.04001 25.5559 70.9268 0.377538 70.9268 28.7045 GPRESSAVG: 47540500 -74.5182 -2.78862 0.0933431 -1.83851 25.6679 70.8752 1.52262 72.299 28.29 TIMING: 47540500 CPU: 57100.4, 0.00890644/step Wall: 57100.4, 0.00890644/step, 6.08483 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47540500 1887.1621 10390.3808 6834.1744 86.4399 -67645.2933 -625.9424 0.0000 0.0000 22086.6267 -26986.4517 312.1173 -49073.0785 -26818.9836 311.8120 -224.6912 -198.6877 311993.8604 -7.3249 -6.8534 PRESSURE: 47541000 -59.2158 3.94395 -327.501 3.94395 307.025 58.7277 -327.501 58.7277 272.473 GPRESSURE: 47541000 -16.6624 97.9642 -263.279 286.852 368.374 277.484 -448.665 -185.842 236.872 PRESSAVG: 47541000 39.1727 50.675 39.7396 50.675 0.644969 42.8169 39.7396 42.8169 3.52875 GPRESSAVG: 47541000 38.719 50.6301 37.6694 53.4659 -0.441156 44.5221 39.6591 41.2515 2.41864 TIMING: 47541000 CPU: 57104.9, 0.00899147/step Wall: 57104.9, 0.00899147/step, 6.14167 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47541000 1859.8961 10413.0049 6875.0475 82.0047 -67758.9938 -484.1497 0.0000 0.0000 21872.8464 -27140.3440 309.0962 -49013.1904 -26968.6661 311.4929 173.4274 196.1946 310670.9997 14.4488 13.5655 LDB: ============= START OF LOAD BALANCING ============== 57109.5 LDB: ============== END OF LOAD BALANCING =============== 57109.5 LDB: =============== DONE WITH MIGRATION ================ 57109.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57109.8 LDB: Largest compute 280 load 0.042518 is 14.2% of average load 0.299720 LDB: Average compute 0.011321 is 3.8% of average load 0.299720 LDB: TIME 57109.8 LOAD: AVG 0.29972 MAX 0.325252 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57109.8 LOAD: AVG 0.29972 MAX 0.325252 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57109.8 LOAD: AVG 0.29972 MAX 0.317597 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57109.8 LDB: =============== DONE WITH MIGRATION ================ 57109.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47541500 -392.493 158.672 36.3311 158.672 -508.257 63.6871 36.3311 63.6871 155.686 GPRESSURE: 47541500 -335.467 -121.804 156.444 231.308 -413.867 161.41 -34.5102 -32.2153 130.108 PRESSAVG: 47541500 -32.379 85.2768 -11.0886 85.2768 -11.3127 -15.7813 -11.0886 -15.7813 -25.3115 GPRESSAVG: 47541500 -34.3707 83.9639 -8.68528 84.7353 -10.5965 -16.1334 -12.4436 -15.4032 -25.0425 TIMING: 47541500 CPU: 57109.3, 0.00894911/step Wall: 57109.3, 0.00894911/step, 6.1115 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47541500 1818.2884 10465.5584 6878.6253 80.6338 -67714.8997 -625.0992 0.0000 0.0000 22125.4957 -26971.3974 312.6666 -49096.8931 -26799.6086 311.1445 -248.3547 -206.4088 311795.0579 -23.0010 -23.3366 PRESSURE: 47542000 1281.03 -180.179 -51.2078 -180.179 412.11 -47.0612 -51.2078 -47.0612 -274.978 GPRESSURE: 47542000 1173.18 -99.4115 -55.7493 102.758 373.271 17.9803 -92.2981 -220.967 -40.9712 PRESSAVG: 47542000 -7.59358 27.4239 -7.11047 27.4239 35.9187 39.2842 -7.11047 39.2842 10.3186 GPRESSAVG: 47542000 -7.23 26.4024 -8.16208 26.7932 35.6666 39.7362 -5.63139 38.7948 10.4738 TIMING: 47542000 CPU: 57113.8, 0.00893425/step Wall: 57113.8, 0.00893425/step, 6.10011 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47542000 1876.6113 10358.8861 6809.9727 92.7528 -67813.0634 -520.5142 0.0000 0.0000 22087.8640 -27107.4907 312.1348 -49195.3548 -26935.7486 311.7003 472.7211 501.8253 310651.4027 12.8812 12.9701 PRESSURE: 47542500 510.575 382.958 -7.73139 382.958 -188.361 50.1825 -7.73139 50.1825 -386.899 GPRESSURE: 47542500 508.185 215.045 87.7933 370.427 -279.016 27.9996 173.841 129.892 -325.157 PRESSAVG: 47542500 -16.7195 27.8311 -36.3231 27.8311 -21.3704 -40.9401 -36.3231 -40.9401 6.27636 GPRESSAVG: 47542500 -18.9853 27.8973 -37.5775 27.0478 -19.6117 -38.9121 -37.6443 -40.9237 6.18061 TIMING: 47542500 CPU: 57118.3, 0.00898949/step Wall: 57118.3, 0.00898949/step, 6.13658 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47542500 1869.0157 10326.8605 6851.5819 75.9952 -67585.3542 -804.9796 0.0000 0.0000 21896.5270 -27370.3534 309.4309 -49266.8804 -27193.3275 309.6410 -21.5616 -31.9959 310484.0385 -10.6045 -10.8055 LDB: ============= START OF LOAD BALANCING ============== 57123.8 LDB: ============== END OF LOAD BALANCING =============== 57123.8 LDB: =============== DONE WITH MIGRATION ================ 57123.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57124.2 LDB: Largest compute 280 load 0.042925 is 14.3% of average load 0.300227 LDB: Average compute 0.011338 is 3.8% of average load 0.300227 LDB: TIME 57124.2 LOAD: AVG 0.300227 MAX 0.325123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57124.2 LOAD: AVG 0.300227 MAX 0.325123 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57124.2 LOAD: AVG 0.300227 MAX 0.318161 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57124.2 LDB: =============== DONE WITH MIGRATION ================ 57124.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47543000 261.968 175.913 79.4585 175.913 20.7768 -270.128 79.4585 -270.128 321.1 GPRESSURE: 47543000 347.458 276.381 11.2114 81.4909 15.0751 -234.829 73.5281 -472.631 297.635 PRESSAVG: 47543000 -85.8728 38.6324 -22.0121 38.6324 69.5958 -4.35955 -22.0121 -4.35955 -19.8265 GPRESSAVG: 47543000 -85.4258 38.7773 -22.4322 38.2211 68.4921 -4.09508 -23.0358 -5.35459 -20.9989 TIMING: 47543000 CPU: 57122.8, 0.00901423/step Wall: 57122.8, 0.00901423/step, 6.15221 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47543000 1862.6994 10424.7498 6799.4003 76.8234 -67830.2017 -578.3765 0.0000 0.0000 22009.4558 -27235.4496 311.0267 -49244.9053 -27072.0031 310.5215 201.2817 220.0562 311329.0593 -12.0345 -12.6442 PRESSURE: 47543500 -151.012 -428.371 81.9397 -428.371 178.681 245.64 81.9397 245.64 76.6063 GPRESSURE: 47543500 -12.8783 -351.651 -29.5713 -228.26 180.178 142.062 70.6747 332.719 -7.48992 PRESSAVG: 47543500 -21.7702 78.082 -29.2699 78.082 21.6256 69.3149 -29.2699 69.3149 -27.1386 GPRESSAVG: 47543500 -21.0406 78.8204 -28.7722 78.3757 20.9796 69.0896 -30.2561 67.8272 -26.1071 TIMING: 47543500 CPU: 57127.2, 0.00885154/step Wall: 57127.2, 0.00885154/step, 6.03995 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47543500 1826.8838 10432.2565 6832.3711 90.7967 -67786.9879 -607.6372 0.0000 0.0000 21911.6491 -27300.6678 309.6446 -49212.3169 -27132.2264 310.3923 34.7585 53.2698 311331.9440 -9.0944 -8.7227 PRESSURE: 47544000 -12.7426 159.658 -54.2362 159.658 -465.228 121.124 -54.2362 121.124 -812.921 GPRESSURE: 47544000 -54.7268 126.487 16.9697 185.87 -393.198 49.8666 -239.772 279.475 -840.179 PRESSAVG: 47544000 22.1993 55.8729 34.6466 55.8729 -27.9681 47.989 34.6466 47.989 1.09301 GPRESSAVG: 47544000 21.1068 54.6621 34.0266 53.6029 -25.5894 49.2158 35.6414 48.7741 2.25272 TIMING: 47544000 CPU: 57131.7, 0.00893739/step Wall: 57131.7, 0.00893739/step, 6.09729 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47544000 1853.7845 10323.8540 6840.7164 83.6929 -67655.5927 -607.8449 0.0000 0.0000 22087.5157 -27073.8741 312.1298 -49161.3897 -26887.9395 310.4240 -430.2972 -429.3680 312359.5827 -1.5586 -0.7433 PRESSURE: 47544500 -216.012 -42.708 404.262 -42.708 -285.202 118.903 404.262 118.903 -561.198 GPRESSURE: 47544500 -79.1778 23.3434 397.526 21.5966 -223.725 146.549 459.005 -10.4811 -705.032 PRESSAVG: 47544500 36.951 8.63644 -2.83518 8.63644 8.76586 -11.0027 -2.83518 -11.0027 6.07278 GPRESSAVG: 47544500 36.2888 8.28438 -3.31646 9.28227 8.49196 -11.3703 -1.31672 -10.9559 7.83595 TIMING: 47544500 CPU: 57136.2, 0.0089497/step Wall: 57136.2, 0.0089497/step, 6.10444 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47544500 1865.3197 10346.6007 6780.7791 84.9334 -67724.1349 -632.4248 0.0000 0.0000 21864.6362 -27414.2907 308.9802 -49278.9270 -27249.5469 309.6411 -354.1371 -335.9783 312240.5701 17.2632 17.5389 LDB: ============= START OF LOAD BALANCING ============== 57138.1 LDB: ============== END OF LOAD BALANCING =============== 57138.1 LDB: =============== DONE WITH MIGRATION ================ 57138.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57138.5 LDB: Largest compute 280 load 0.040855 is 13.6% of average load 0.299865 LDB: Average compute 0.011327 is 3.8% of average load 0.299865 LDB: TIME 57138.5 LOAD: AVG 0.299865 MAX 0.322848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57138.5 LOAD: AVG 0.299865 MAX 0.322848 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57138.5 LOAD: AVG 0.299865 MAX 0.317823 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57138.5 LDB: =============== DONE WITH MIGRATION ================ 57138.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47545000 WRITING COORDINATES TO RESTART FILE AT STEP 47545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47545000 -458.084 -313.679 -0.953307 -313.679 262.807 23.4058 -0.953307 23.4058 98.6087 GPRESSURE: 47545000 -438.995 -72.4603 102.038 -76.6362 269.172 33.1211 90.9542 91.4964 148.892 PRESSAVG: 47545000 -37.3884 48.2994 -11.498 48.2994 1.83165 -1.24908 -11.498 -1.24908 -9.93019 GPRESSAVG: 47545000 -36.9494 48.0882 -10.6731 48.1698 1.96493 -2.42399 -11.7915 0.641566 -8.47629 TIMING: 47545000 CPU: 57140.6, 0.0088707/step Wall: 57140.6, 0.0088707/step, 6.04932 hours remaining, 3763.128906 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: 47545000 1821.7258 10423.9104 6804.7358 70.5622 -67720.1409 -459.3796 0.0000 0.0000 21940.7986 -27117.7877 310.0565 -49058.5863 -26955.1005 309.8729 -32.2225 -6.9768 312685.8748 -15.1623 -14.4869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47545000 PRESSURE: 47545500 -155.815 -220.569 30.083 -220.569 441.487 -106.214 30.083 -106.214 -711.019 GPRESSURE: 47545500 -52.808 -123.562 -83.3308 11.7163 317.469 -28.2299 -159.553 -209.685 -557.008 PRESSAVG: 47545500 8.22024 61.3249 -54.195 61.3249 -34.0613 19.3219 -54.195 19.3219 -1.9277 GPRESSAVG: 47545500 8.96862 61.3349 -51.1299 59.7926 -31.1027 18.6336 -54.8357 17.385 -2.562 TIMING: 47545500 CPU: 57145.1, 0.00889877/step Wall: 57145.1, 0.00889877/step, 6.06723 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47545500 1869.1899 10411.6458 6794.4138 87.7311 -67450.6780 -763.7488 0.0000 0.0000 22104.5007 -26946.9455 312.3699 -49051.4462 -26771.9670 310.0645 -141.7823 -97.4490 312080.3267 -9.2562 -8.2320 PRESSURE: 47546000 653.194 -96.4396 -165.185 -96.4396 362.436 -153.979 -165.185 -153.979 303.283 GPRESSURE: 47546000 811.817 42.9167 -192.251 -22.4607 227.859 -202.827 -62.1373 -14.5872 321.952 PRESSAVG: 47546000 21.0746 65.1683 -10.4746 65.1683 -8.05265 -23.1211 -10.4746 -23.1211 11.4362 GPRESSAVG: 47546000 20.3648 63.415 -13.0615 66.4245 -10.5294 -22.2242 -12.3961 -21.0868 10.4553 TIMING: 47546000 CPU: 57149.5, 0.00887348/step Wall: 57149.5, 0.00887349/step, 6.04876 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47546000 1883.4586 10278.1821 6747.5859 86.3560 -67502.6866 -549.7203 0.0000 0.0000 22030.7954 -27026.0290 311.3283 -49056.8244 -26843.0293 311.5050 439.6376 453.8757 312357.7626 8.1527 6.7636 LDB: ============= START OF LOAD BALANCING ============== 57152.3 LDB: ============== END OF LOAD BALANCING =============== 57152.3 LDB: =============== DONE WITH MIGRATION ================ 57152.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57152.7 LDB: Largest compute 2549 load 0.036887 is 12.3% of average load 0.300002 LDB: Average compute 0.011291 is 3.8% of average load 0.300002 LDB: TIME 57152.7 LOAD: AVG 0.300002 MAX 0.318592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57152.7 LOAD: AVG 0.300002 MAX 0.318592 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57152.7 LOAD: AVG 0.300002 MAX 0.317774 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57152.7 LDB: =============== DONE WITH MIGRATION ================ 57152.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47546500 -123.929 328.19 76.4728 328.19 396.598 -274.183 76.4728 -274.183 70.6439 GPRESSURE: 47546500 -81.7256 330.125 193.698 370.349 338.155 -201.036 -57.0286 -269.969 110.314 PRESSAVG: 47546500 24.4978 24.3218 0.515084 24.3218 26.9635 21.593 0.515085 21.593 -13.3687 GPRESSAVG: 47546500 23.0209 23.9656 -0.112225 24.5581 28.0618 22.6165 2.18599 20.798 -13.1265 TIMING: 47546500 CPU: 57153.9, 0.00892334/step Wall: 57153.9, 0.00892334/step, 6.0815 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47546500 1871.0318 10506.4933 6764.9061 86.9359 -67494.6014 -729.4130 0.0000 0.0000 21889.5851 -27105.0621 309.3328 -48994.6473 -26941.4923 311.4884 114.4378 122.2477 312024.1741 12.6976 12.6521 PRESSURE: 47547000 -672.839 76.7404 -297.11 76.7404 60.2063 50.2085 -297.11 50.2085 321.583 GPRESSURE: 47547000 -648.887 -6.02383 -234.175 11.1788 106.061 -67.012 -378.785 9.52923 324.736 PRESSAVG: 47547000 -38.5428 65.8282 4.068 65.8282 28.1637 -55.7526 4.068 -55.7526 -10.4849 GPRESSAVG: 47547000 -37.8641 68.8993 2.82575 65.8563 25.9289 -55.4225 3.21793 -55.9529 -10.9338 TIMING: 47547000 CPU: 57158.3, 0.00879398/step Wall: 57158.3, 0.00879398/step, 5.99212 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47547000 1873.4497 10273.0145 6826.7404 86.9772 -67731.0096 -685.4475 0.0000 0.0000 22106.7762 -27249.4991 312.4020 -49356.2753 -27074.6208 310.1560 -97.0164 -72.6968 312099.3804 -6.9547 -7.6230 PRESSURE: 47547500 -4.38146 -122.49 106.364 -122.49 105.613 389.344 106.364 389.344 -163.345 GPRESSURE: 47547500 -44.8192 -151.373 -42.8725 -239.558 199.635 444.637 169.568 352.041 -149.951 PRESSAVG: 47547500 -1.71429 73.0387 7.44067 73.0387 48.5194 -38.0177 7.44067 -38.0177 6.75836 GPRESSAVG: 47547500 -0.898765 72.8886 9.20115 74.3378 48.7649 -37.4903 6.48104 -39.1095 5.93618 TIMING: 47547500 CPU: 57162.8, 0.00887677/step Wall: 57162.8, 0.00887677/step, 6.0473 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47547500 1884.5872 10300.0040 6839.2707 86.0552 -67666.4833 -704.3453 0.0000 0.0000 21906.2463 -27354.6652 309.5682 -49260.9115 -27181.6323 309.6128 -20.7043 1.6218 311526.8859 17.8545 17.9341 LDB: ============= START OF LOAD BALANCING ============== 57166.5 LDB: ============== END OF LOAD BALANCING =============== 57166.5 LDB: =============== DONE WITH MIGRATION ================ 57166.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57166.9 LDB: Largest compute 2531 load 0.040172 is 13.4% of average load 0.300555 LDB: Average compute 0.011344 is 3.8% of average load 0.300555 LDB: TIME 57166.9 LOAD: AVG 0.300555 MAX 0.323707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57166.9 LOAD: AVG 0.300555 MAX 0.323707 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57166.9 LOAD: AVG 0.300555 MAX 0.318447 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57166.9 LDB: =============== DONE WITH MIGRATION ================ 57166.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47548000 -272.377 -247.978 -506.667 -247.978 259.625 463.762 -506.667 463.762 606.736 GPRESSURE: 47548000 -38.3682 -420.126 -307.341 -219.632 268.761 284.101 -345.753 428.904 434.192 PRESSAVG: 47548000 -80.8584 49.8996 -4.65838 49.8996 72.9124 19.4797 -4.65838 19.4797 -10.119 GPRESSAVG: 47548000 -80.9631 50.2415 -6.15416 48.2134 73.8403 19.3071 -2.08574 20.1451 -10.8086 TIMING: 47548000 CPU: 57167.3, 0.00894478/step Wall: 57167.3, 0.00894478/step, 6.09239 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47548000 1848.0689 10362.8277 6741.9339 94.0480 -67542.1576 -646.4088 0.0000 0.0000 21944.6381 -27197.0499 310.1108 -49141.6880 -27027.0802 309.4411 197.9943 221.5281 311873.4409 -6.0217 -5.9772 PRESSURE: 47548500 68.6176 -137.036 -1.33045 -137.036 740.719 -131.081 -1.33045 -131.081 413.289 GPRESSURE: 47548500 55.7396 221.383 -48.3199 -260.421 696.813 -233.738 46.4863 -246.629 579.513 PRESSAVG: 47548500 -34.8317 19.8724 -27.7413 19.8724 65.8862 -39.612 -27.7413 -39.612 -7.00291 GPRESSAVG: 47548500 -35.8223 20.2447 -26.2166 21.0204 65.5153 -40.3874 -29.3704 -40.7275 -6.10329 TIMING: 47548500 CPU: 57171.8, 0.00899501/step Wall: 57171.8, 0.00899501/step, 6.12535 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47548500 1830.3683 10441.3861 6820.8762 84.4210 -67597.5225 -573.1101 0.0000 0.0000 21902.0849 -27091.4962 309.5094 -48993.5810 -26920.8568 309.4171 407.5417 444.0218 311732.9435 8.0172 7.8632 PRESSURE: 47549000 -247.126 -128.792 -231.532 -128.792 -157.249 -351.798 -231.532 -351.798 -423.136 GPRESSURE: 47549000 -271.468 -111.688 -267.925 -196.387 -88.3396 -296.002 -287.478 -147.676 -418.716 PRESSAVG: 47549000 -43.209 38.6182 6.30943 38.6182 36.8031 -24.0879 6.30943 -24.0879 -19.5839 GPRESSAVG: 47549000 -42.0296 39.9044 4.06911 38.0242 36.4069 -21.8624 7.86209 -22.4103 -19.316 TIMING: 47549000 CPU: 57176.2, 0.0089287/step Wall: 57176.2, 0.0089287/step, 6.07896 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47549000 1863.3742 10425.3453 6757.1825 89.9582 -67493.0825 -721.8715 0.0000 0.0000 21786.6441 -27292.4498 307.8781 -49079.0939 -27124.8467 310.3169 -275.8369 -259.5080 312258.4694 -8.6632 -8.3129 LDB: ============= START OF LOAD BALANCING ============== 57180.8 LDB: ============== END OF LOAD BALANCING =============== 57180.8 LDB: =============== DONE WITH MIGRATION ================ 57180.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57181.2 LDB: Largest compute 280 load 0.040131 is 13.4% of average load 0.300016 LDB: Average compute 0.011336 is 3.8% of average load 0.300016 LDB: TIME 57181.2 LOAD: AVG 0.300016 MAX 0.319307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57181.2 LOAD: AVG 0.300016 MAX 0.319307 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57181.2 LOAD: AVG 0.300016 MAX 0.317696 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57181.2 LDB: =============== DONE WITH MIGRATION ================ 57181.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47549500 519.963 -28.355 -37.2406 -28.355 155.468 -311.463 -37.2406 -311.463 786.487 GPRESSURE: 47549500 379.988 47.4631 -80.7719 -141.48 178.322 -340.681 -145.744 -209.903 998.731 PRESSAVG: 47549500 -23.6953 67.6038 -23.923 67.6038 69.1966 -43.4337 -23.923 -43.4337 -30.9252 GPRESSAVG: 47549500 -23.456 66.7874 -24.391 69.8181 69.5782 -44.3981 -26.4638 -42.9018 -29.7299 TIMING: 47549500 CPU: 57180.7, 0.00889694/step Wall: 57180.7, 0.00889694/step, 6.0561 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47549500 1867.9095 10479.8460 6890.9113 78.5305 -68099.3283 -294.1719 0.0000 0.0000 21838.5943 -27237.7085 308.6122 -49076.3028 -27073.4793 308.9997 487.3058 519.0137 310261.3767 4.8587 5.4641 WRITING COORDINATES TO DCD FILE AT STEP 47550000 WRITING COORDINATES TO RESTART FILE AT STEP 47550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47550000 -363.366 -139.273 417.029 -139.273 213.373 -156.642 417.029 -156.642 -331.064 GPRESSURE: 47550000 -220.251 -340.174 374.783 -272.141 133.069 -269.281 491.787 -146.47 -354.277 PRESSAVG: 47550000 -31.9631 63.1827 -8.15203 63.1827 61.7416 -37.2368 -8.15203 -37.2368 -8.01101 GPRESSAVG: 47550000 -32.0021 62.2633 -8.2572 62.0071 59.9748 -36.8043 -8.14695 -37.0444 -6.63564 TIMING: 47550000 CPU: 57185.1, 0.00894001/step Wall: 57185.1, 0.00894001/step, 6.08417 hours remaining, 3763.128906 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: 47550000 1913.4822 10323.8450 6846.1503 89.1612 -67572.6940 -724.3477 0.0000 0.0000 21950.7923 -27173.6107 310.1977 -49124.4030 -27005.3642 309.1983 -160.3525 -147.1531 311824.0472 7.2559 7.1123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47550000 PRESSURE: 47550500 523.997 81.0175 -235.38 81.0175 221.278 193.229 -235.38 193.229 266.193 GPRESSURE: 47550500 532.716 -32.4811 -154.794 42.0342 353.514 200.365 -223.091 229.664 201.265 PRESSAVG: 47550500 -46.7629 25.9503 -59.8434 25.9503 66.1489 16.0998 -59.8434 16.0998 -40.4391 GPRESSAVG: 47550500 -45.6475 26.7116 -59.1604 26.8269 65.6218 14.2766 -59.5499 16.591 -40.8695 TIMING: 47550500 CPU: 57189.6, 0.00888691/step Wall: 57189.6, 0.0088869/step, 6.0468 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47550500 1844.1847 10306.4936 6827.8313 72.2902 -67861.9628 -442.2656 0.0000 0.0000 21944.5491 -27308.8796 310.1095 -49253.4287 -27129.8001 310.2428 337.1561 362.4985 311571.4940 -7.0177 -6.9651 LDB: ============= START OF LOAD BALANCING ============== 57195.1 LDB: ============== END OF LOAD BALANCING =============== 57195.1 LDB: =============== DONE WITH MIGRATION ================ 57195.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57195.4 LDB: Largest compute 2561 load 0.038331 is 12.8% of average load 0.299214 LDB: Average compute 0.011374 is 3.8% of average load 0.299214 LDB: TIME 57195.4 LOAD: AVG 0.299214 MAX 0.323722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57195.4 LOAD: AVG 0.299214 MAX 0.323722 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57195.4 LOAD: AVG 0.299214 MAX 0.316527 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57195.4 LDB: =============== DONE WITH MIGRATION ================ 57195.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47551000 495.144 174.583 -54.7884 174.583 -149.747 15.3753 -54.7884 15.3753 941.556 GPRESSURE: 47551000 601.131 127.589 -118.959 76.986 -117.451 12.5325 85.9551 -26.1262 805.427 PRESSAVG: 47551000 -28.9112 32.2032 43.8114 32.2032 47.5592 -11.5142 43.8114 -11.5142 11.5575 GPRESSAVG: 47551000 -28.6328 32.9431 44.9728 31.6725 47.5531 -11.2272 45.2415 -14.533 9.69452 TIMING: 47551000 CPU: 57194, 0.00890445/step Wall: 57194, 0.00890445/step, 6.0575 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47551000 1775.3919 10454.8553 6811.7750 84.3294 -68011.2725 -410.5860 0.0000 0.0000 21998.6348 -27296.8721 310.8738 -49295.5069 -27122.4115 309.0986 428.9843 429.7022 311142.4222 10.0685 9.5383 PRESSURE: 47551500 13.4688 34.4389 -412.616 34.4389 507.854 -88.4453 -412.616 -88.4453 -921.389 GPRESSURE: 47551500 -75.0908 69.5696 -316.676 76.422 537.902 -182.951 -577.91 -147.826 -758.072 PRESSAVG: 47551500 11.993 -20.1371 -12.6384 -20.1371 -31.2312 -8.62838 -12.6384 -8.62838 22.7372 GPRESSAVG: 47551500 14.3247 -19.5548 -12.9153 -19.3306 -30.4942 -10.8155 -11.7649 -7.06761 22.7414 TIMING: 47551500 CPU: 57198.4, 0.00882424/step Wall: 57198.4, 0.00882424/step, 6.00171 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47551500 1905.2588 10491.7569 6800.6074 78.1238 -67777.2935 -507.1828 0.0000 0.0000 21984.0297 -27024.6998 310.6674 -49008.7294 -26855.7853 309.0791 -133.3554 -98.4203 312653.6585 1.1663 2.1906 PRESSURE: 47552000 81.5257 -200.823 102.443 -200.823 -20.1083 205.285 102.443 205.285 177.983 GPRESSURE: 47552000 -24.0125 -4.65543 101.473 -280.191 155.431 18.7361 238.465 242.259 168.817 PRESSAVG: 47552000 30.8801 20.0181 -35.8444 20.0181 2.38381 11.1732 -35.8444 11.1732 20.0501 GPRESSAVG: 47552000 31.7154 20.7549 -34.6786 18.9453 3.44547 12.7388 -36.5778 9.3276 17.913 TIMING: 47552000 CPU: 57202.9, 0.00896028/step Wall: 57202.9, 0.00896028/step, 6.09299 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47552000 1937.6175 10504.7917 6842.4070 85.1046 -67783.9853 -611.4409 0.0000 0.0000 22189.5121 -26835.9933 313.5712 -49025.5055 -26659.8778 311.0079 79.8003 100.0783 311393.7560 17.7713 17.6913 PRESSURE: 47552500 -652.664 231.871 434.596 231.871 455.499 -188.007 434.596 -188.007 161.098 GPRESSURE: 47552500 -588.25 142.267 251.633 217.191 479.62 -207.192 366.642 -132.958 117.87 PRESSAVG: 47552500 38.0958 -62.9913 -6.65623 -62.9913 -19.6472 30.9449 -6.65623 30.9449 -9.35421 GPRESSAVG: 47552500 36.5737 -62.4623 -9.05416 -61.0903 -19.1558 30.0583 -6.18816 31.921 -8.39403 TIMING: 47552500 CPU: 57207.4, 0.00889755/step Wall: 57207.4, 0.00889755/step, 6.0491 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47552500 1919.2973 10408.2584 6857.7066 81.4253 -67406.6789 -560.3484 0.0000 0.0000 22009.1900 -26691.1498 311.0230 -48700.3398 -26518.5864 312.4261 -12.0224 3.0798 312638.7548 3.0315 3.0080 LDB: ============= START OF LOAD BALANCING ============== 57209.3 LDB: ============== END OF LOAD BALANCING =============== 57209.3 LDB: =============== DONE WITH MIGRATION ================ 57209.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57209.7 LDB: Largest compute 114 load 0.039911 is 13.3% of average load 0.299806 LDB: Average compute 0.011300 is 3.8% of average load 0.299806 LDB: TIME 57209.7 LOAD: AVG 0.299806 MAX 0.324848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57209.7 LOAD: AVG 0.299806 MAX 0.324848 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57209.7 LOAD: AVG 0.299806 MAX 0.317167 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57209.7 LDB: =============== DONE WITH MIGRATION ================ 57209.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47553000 337.044 112.693 241.619 112.693 24.9153 -17.5784 241.619 -17.5784 27.5188 GPRESSURE: 47553000 194.307 173.127 226.589 185.312 1.29323 27.1984 44.3271 29.4236 223.002 PRESSAVG: 47553000 -47.7076 46.4426 8.53789 46.4426 -36.391 7.14591 8.53789 7.14591 -13.01 GPRESSAVG: 47553000 -48.2211 45.0872 10.3637 45.9843 -33.2885 9.06786 8.56753 4.9199 -14.2883 TIMING: 47553000 CPU: 57211.9, 0.00896053/step Wall: 57211.9, 0.00896053/step, 6.09067 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47553000 1878.6908 10406.8396 6850.3824 86.7074 -67363.3484 -602.5830 0.0000 0.0000 22061.9013 -26681.4100 311.7679 -48743.3113 -26511.8099 311.8113 129.8260 139.5341 312807.6273 -32.3695 -31.9326 PRESSURE: 47553500 132.351 -446.154 32.0023 -446.154 -775.723 -269.464 32.0023 -269.464 -673.366 GPRESSURE: 47553500 -153.22 -493.394 -134.459 -552.932 -546.024 -311.029 225.109 -163.25 -584.24 PRESSAVG: 47553500 15.48 13.802 23.8964 13.802 -10.3979 1.62541 23.8964 1.62541 12.5543 GPRESSAVG: 47553500 16.8918 13.3092 24.3337 13.3846 -9.78478 2.09931 23.1143 1.66443 14.0698 TIMING: 47553500 CPU: 57216.3, 0.0089093/step Wall: 57216.3, 0.0089093/step, 6.05461 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47553500 1908.2080 10525.8371 6777.1206 78.7508 -67600.0753 -652.8760 0.0000 0.0000 21826.0176 -27137.0172 308.4345 -48963.0347 -26966.4715 311.6022 -438.9126 -427.8281 313238.1828 5.8788 7.0589 PRESSURE: 47554000 287.468 -78.5711 28.1451 -78.5711 176.288 -142.375 28.1451 -142.375 17.7091 GPRESSURE: 47554000 296.687 -77.186 -55.5246 -27.9725 218.277 -163.95 -10.9413 -133.46 65.9359 PRESSAVG: 47554000 -15.9948 -8.79736 44.8884 -8.79736 -5.32353 29.2542 44.8884 29.2542 31.5154 GPRESSAVG: 47554000 -17.3614 -6.32158 44.8042 -9.28346 -4.53386 29.299 45.7031 29.0112 31.4549 TIMING: 47554000 CPU: 57220.7, 0.00884656/step Wall: 57220.7, 0.00884656/step, 6.01075 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47554000 1839.2783 10421.3045 6819.2271 88.3942 -67721.1768 -479.0553 0.0000 0.0000 21990.8572 -27041.1708 310.7639 -49032.0280 -26884.6929 310.1540 160.4883 193.6334 313037.7565 3.3990 3.1866 LDB: ============= START OF LOAD BALANCING ============== 57223.6 LDB: ============== END OF LOAD BALANCING =============== 57223.6 LDB: =============== DONE WITH MIGRATION ================ 57223.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57223.9 LDB: Largest compute 2467 load 0.037433 is 12.5% of average load 0.299716 LDB: Average compute 0.011331 is 3.8% of average load 0.299716 LDB: TIME 57223.9 LOAD: AVG 0.299716 MAX 0.323917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57223.9 LOAD: AVG 0.299716 MAX 0.323917 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57223.9 LOAD: AVG 0.299716 MAX 0.31769 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57223.9 LDB: =============== DONE WITH MIGRATION ================ 57223.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47554500 275.663 108.708 -647.051 108.708 -133.859 -441.765 -647.051 -441.765 426.341 GPRESSURE: 47554500 302.927 135.622 -721.571 237.979 -222.634 -457.002 -407.42 -276.131 537.341 PRESSAVG: 47554500 -14.9878 36.008 25.7317 36.008 -26.7255 -12.2766 25.7317 -12.2766 29.8978 GPRESSAVG: 47554500 -14.279 36.9458 26.0226 35.6232 -26.4106 -12.3766 24.5846 -12.3127 30.1018 TIMING: 47554500 CPU: 57225.2, 0.0089016/step Wall: 57225.2, 0.0089016/step, 6.04691 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47554500 1819.2807 10240.7025 6821.3744 79.1160 -67661.4117 -600.1779 0.0000 0.0000 21963.9574 -27337.1587 310.3838 -49301.1161 -27156.5371 310.5675 189.3816 205.8778 311210.9785 -3.9385 -3.5293 PRESSURE: 47555000 79.7073 -203.113 505.859 -203.113 -288.918 -184.105 505.859 -184.105 -408.578 GPRESSURE: 47555000 225.091 -228.179 320.792 -211.872 -362.453 -143.047 529.741 -203.317 -450.21 PRESSAVG: 47555000 15.6621 46.182 -68.5986 46.182 -1.18719 24.6948 -68.5986 24.6948 -1.5256 GPRESSAVG: 47555000 15.9387 46.0319 -68.6448 47.7124 -1.53072 23.2049 -68.3211 23.5835 0.0347056 TIMING: 47555000 CPU: 57229.6, 0.00887306/step Wall: 57229.6, 0.00887306/step, 6.02628 hours remaining, 3763.128906 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: 47555000 1866.9265 10281.8624 6839.0641 90.0949 -67822.4840 -524.1985 0.0000 0.0000 21901.0438 -27367.6909 309.4947 -49268.7347 -27202.1906 309.0267 -205.9294 -195.8573 311641.5706 4.3164 4.8142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47555000 WRITING COORDINATES TO DCD FILE AT STEP 47555000 WRITING COORDINATES TO RESTART FILE AT STEP 47555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47555500 23.9342 5.89308 282.261 5.89308 -816.889 123.112 282.261 123.112 19.1356 GPRESSURE: 47555500 6.47677 193.014 145.758 -21.0507 -850.735 61.7977 297.818 -21.3332 123.609 PRESSAVG: 47555500 11.2205 26.2665 -33.2542 26.2665 -33.6898 -18.5353 -33.2542 -18.5353 22.8272 GPRESSAVG: 47555500 12.1896 30.3101 -33.3764 24.4024 -31.5914 -19.8572 -32.0127 -20.2556 22.5229 TIMING: 47555500 CPU: 57234.1, 0.0089431/step Wall: 57234.1, 0.0089431/step, 6.07261 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47555500 1893.7033 10231.8052 6828.1486 94.4606 -67749.2556 -552.2387 0.0000 0.0000 22049.9223 -27203.4543 311.5986 -49253.3766 -27023.0675 309.4401 -257.9396 -240.2163 312501.7857 0.1193 1.0404 LDB: ============= START OF LOAD BALANCING ============== 57237.8 LDB: ============== END OF LOAD BALANCING =============== 57237.8 LDB: =============== DONE WITH MIGRATION ================ 57237.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57238.2 LDB: Largest compute 114 load 0.037649 is 12.6% of average load 0.298900 LDB: Average compute 0.011291 is 3.8% of average load 0.298900 LDB: TIME 57238.2 LOAD: AVG 0.2989 MAX 0.32461 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57238.2 LOAD: AVG 0.2989 MAX 0.32461 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57238.2 LOAD: AVG 0.2989 MAX 0.316792 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57238.2 LDB: =============== DONE WITH MIGRATION ================ 57238.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47556000 111.357 77.3017 208.553 77.3017 -10.8303 -151.332 208.553 -151.332 -147.561 GPRESSURE: 47556000 50.9 -101.841 378.068 4.09244 82.6731 -176.382 323.066 -129.349 -170.93 PRESSAVG: 47556000 21.0853 37.4595 42.899 37.4595 18.1105 0.836559 42.899 0.836559 8.93486 GPRESSAVG: 47556000 20.7405 34.7529 41.7786 36.9657 17.924 0.794268 45.4094 -0.313299 9.88127 TIMING: 47556000 CPU: 57238.6, 0.00892859/step Wall: 57238.6, 0.00892859/step, 6.06152 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47556000 1869.8404 10252.6559 6834.4650 76.1465 -67473.5369 -592.1144 0.0000 0.0000 21910.6589 -27121.8846 309.6306 -49032.5435 -26943.3755 310.1742 -15.6781 -12.4522 312817.3017 16.0435 16.1819 PRESSURE: 47556500 -42.0613 -379.612 -115.825 -379.612 276.93 221.138 -115.825 221.138 -42.8406 GPRESSURE: 47556500 -135.869 -252.063 -80.7421 -266.957 215.327 177.286 -29.3891 -35.2711 136.493 PRESSAVG: 47556500 -24.3192 1.01853 -5.4031 1.01853 -10.8968 -30.7792 -5.4031 -30.7792 2.17265 GPRESSAVG: 47556500 -24.735 2.34461 -3.95579 3.99214 -11.2774 -31.4182 -6.12073 -29.1268 4.12264 TIMING: 47556500 CPU: 57243, 0.00887519/step Wall: 57243, 0.00887519/step, 6.02404 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47556500 1936.8150 10394.3267 6816.1034 88.5329 -67594.9226 -549.1267 0.0000 0.0000 21971.6406 -26936.6305 310.4923 -48908.2712 -26754.7542 310.7056 64.0092 71.9838 312863.0289 -11.0145 -10.6299 PRESSURE: 47557000 111.646 -138.694 442.343 -138.694 145.562 -108.175 442.343 -108.175 366.404 GPRESSURE: 47557000 216.068 -65.6075 378.3 -40.3976 33.0217 -151.379 429.871 -185.6 428.489 PRESSAVG: 47557000 -63.5114 33.1134 -53.3321 33.1134 53.7185 30.5493 -53.3321 30.5493 27.8295 GPRESSAVG: 47557000 -62.2954 32.8588 -53.5013 31.5939 54.2945 29.6168 -54.5903 31.716 26.7804 TIMING: 47557000 CPU: 57247.4, 0.00888684/step Wall: 57247.4, 0.00888684/step, 6.03071 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47557000 1882.0805 10325.1662 6838.4223 91.6253 -67890.6734 -315.9952 0.0000 0.0000 21989.1007 -27080.2737 310.7391 -49069.3744 -26905.7527 311.0388 207.8707 225.8594 313564.0781 6.0122 6.2599 LDB: ============= START OF LOAD BALANCING ============== 57252 LDB: ============== END OF LOAD BALANCING =============== 57252 LDB: =============== DONE WITH MIGRATION ================ 57252 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57252.4 LDB: Largest compute 2548 load 0.038708 is 13.0% of average load 0.298814 LDB: Average compute 0.011273 is 3.8% of average load 0.298814 LDB: TIME 57252.4 LOAD: AVG 0.298814 MAX 0.315626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57252.4 LOAD: AVG 0.298814 MAX 0.315626 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57252.4 LOAD: AVG 0.298814 MAX 0.315626 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57252.4 LDB: =============== DONE WITH MIGRATION ================ 57252.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47557500 408.907 104.358 103.061 104.358 -463.784 -84.8106 103.061 -84.8106 404.759 GPRESSURE: 47557500 303.955 165.813 128.006 124.805 -256.249 -72.0042 81.019 -23.0562 392.54 PRESSAVG: 47557500 20.7634 -18.0785 34.9435 -18.0785 -7.64604 36.8637 34.9435 36.8637 3.81873 GPRESSAVG: 47557500 20.1643 -14.9601 34.9411 -18.5265 -8.18352 37.8966 34.5565 36.7568 4.59509 TIMING: 47557500 CPU: 57251.9, 0.00886245/step Wall: 57251.9, 0.00886245/step, 6.01293 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47557500 1863.7614 10227.6145 6881.4631 79.8812 -67771.6654 -383.2244 0.0000 0.0000 21735.2735 -27366.8960 307.1521 -49102.1695 -27204.5532 309.7741 116.6271 146.7487 312435.9452 5.6454 5.5253 PRESSURE: 47558000 402.809 344.085 61.3173 344.085 647.097 135.482 61.3173 135.482 -274.555 GPRESSURE: 47558000 465.425 290.302 -7.20083 463.415 684.073 -98.5927 209.714 94.8993 -294.545 PRESSAVG: 47558000 16.2238 32.9955 19.3782 32.9955 3.60505 11.821 19.3782 11.821 -7.87396 GPRESSAVG: 47558000 16.3017 30.6428 17.9186 33.1953 2.98148 10.9936 16.6882 12.2521 -7.06645 TIMING: 47558000 CPU: 57256.3, 0.00891675/step Wall: 57256.3, 0.00891675/step, 6.04853 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47558000 1783.9823 10275.4332 6824.0853 98.4934 -67702.4887 -552.8586 0.0000 0.0000 21830.6473 -27442.7057 308.4999 -49273.3531 -27270.2942 309.5300 258.4503 284.9844 312719.5463 3.9850 4.0722 PRESSURE: 47558500 -3.10369 -191.946 507.983 -191.946 -246.669 -235.553 507.983 -235.553 -878.03 GPRESSURE: 47558500 -109.017 -137.211 417.548 -441.12 -46.9656 -193.211 598.901 -207.095 -897.389 PRESSAVG: 47558500 -28.7403 36.0763 -39.645 36.0763 72.147 2.96773 -39.645 2.96773 -0.815973 GPRESSAVG: 47558500 -28.1484 37.4117 -40.6307 36.2202 74.6032 2.19957 -37.7338 3.31398 -2.61907 TIMING: 47558500 CPU: 57260.8, 0.00894435/step Wall: 57260.8, 0.00894435/step, 6.06601 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47558500 1874.1653 10282.1808 6762.8339 89.9355 -67568.9085 -671.6567 0.0000 0.0000 21876.1131 -27355.3365 309.1424 -49231.4496 -27190.5209 309.3679 -375.9343 -351.1239 313019.5715 14.1969 14.6119 LDB: ============= START OF LOAD BALANCING ============== 57266.3 LDB: ============== END OF LOAD BALANCING =============== 57266.3 LDB: =============== DONE WITH MIGRATION ================ 57266.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57266.7 LDB: Largest compute 280 load 0.039646 is 13.2% of average load 0.299831 LDB: Average compute 0.011311 is 3.8% of average load 0.299831 LDB: TIME 57266.7 LOAD: AVG 0.299831 MAX 0.322073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57266.7 LOAD: AVG 0.299831 MAX 0.322073 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57266.7 LOAD: AVG 0.299831 MAX 0.317528 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57266.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57266.7 PRESSURE: 47559000 -402.353 -19.7972 191.995 -19.7972 -453.209 66.0992 191.995 66.0992 -51.9949 GPRESSURE: 47559000 -305.556 -122.262 272.506 -98.7983 -441.535 234.906 -105.438 -43.1403 -167.141 PRESSAVG: 47559000 -65.7527 32.941 -33.9944 32.941 26.3888 -59.2206 -33.9944 -59.2206 11.5971 GPRESSAVG: 47559000 -64.6933 33.3503 -35.1188 29.9594 25.4428 -59.8009 -32.0734 -61.6806 10.5176 TIMING: 47559000 CPU: 57265.3, 0.00897605/step Wall: 57265.3, 0.00897605/step, 6.08626 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47559000 1842.2367 10348.5591 6747.9082 76.8341 -67806.2471 -584.5398 0.0000 0.0000 22059.2196 -27316.0292 311.7300 -49375.2488 -27146.1759 309.1421 -302.5190 -304.7439 311115.2982 -9.2556 -9.5776 PRESSURE: 47559500 -278.424 -210.748 -177.065 -210.748 -565.173 95.4726 -177.065 95.4726 199.937 GPRESSURE: 47559500 -295.444 -292.042 -315.391 -176.986 -526.169 115.065 83.2993 48.8842 227.202 PRESSAVG: 47559500 -66.807 39.8302 -38.9597 39.8302 57.572 41.3654 -38.9597 41.3654 8.23982 GPRESSAVG: 47559500 -68.7382 39.6681 -36.8296 40.2641 56.3304 42.3085 -38.9388 42.856 7.08689 TIMING: 47559500 CPU: 57269.7, 0.00891632/step Wall: 57269.7, 0.00891633/step, 6.04453 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47559500 1844.7682 10376.1879 6810.4723 77.7324 -67621.2214 -467.8221 0.0000 0.0000 21843.9426 -27135.9400 308.6878 -48979.8827 -26964.3284 310.2286 -214.5536 -198.1369 313485.9895 -0.3317 -1.7736 WRITING COORDINATES TO DCD FILE AT STEP 47560000 WRITING COORDINATES TO RESTART FILE AT STEP 47560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47560000 -189.345 242.492 -201.872 242.492 -535.554 -116.619 -201.872 -116.619 -357.799 GPRESSURE: 47560000 54.329 335.351 -252.54 33.1893 -542.811 123.267 -128.908 -82.7963 -437.697 PRESSAVG: 47560000 -3.06495 47.5406 -0.291764 47.5406 30.2082 40.5406 -0.291764 40.5406 -1.01195 GPRESSAVG: 47560000 -2.27707 48.2167 -1.63628 48.2331 30.6378 39.0693 0.16394 42.899 -3.38294 TIMING: 47560000 CPU: 57274.2, 0.00899647/step Wall: 57274.2, 0.00899647/step, 6.09761 hours remaining, 3763.128906 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: 47560000 1882.7298 10315.7628 6822.0061 80.5786 -67784.2801 -490.9840 0.0000 0.0000 21976.0990 -27198.0877 310.5554 -49174.1866 -27034.1807 310.5533 -360.8993 -308.7265 312243.5967 8.7104 8.3259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47560000 PRESSURE: 47560500 -162.297 236.149 156.912 236.149 209.168 -501.995 156.912 -501.995 -595.467 GPRESSURE: 47560500 -157.157 68.6264 183.883 102.152 279.488 -433.876 159.982 -269.698 -647.426 PRESSAVG: 47560500 15.5282 -32.4435 40.3273 -32.4435 23.3725 26.4312 40.3273 26.4312 -12.3296 GPRESSAVG: 47560500 16.794 -32.6251 40.1125 -34.6525 22.3867 26.008 40.7943 24.3571 -11.7134 TIMING: 47560500 CPU: 57278.7, 0.00894659/step Wall: 57278.7, 0.00894659/step, 6.06256 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47560500 1888.1688 10344.7825 6798.5770 76.2345 -67705.1020 -636.5877 0.0000 0.0000 21915.5122 -27318.4148 309.6992 -49233.9269 -27152.4934 309.9502 -182.8653 -175.0319 312170.1473 8.8570 9.1558 LDB: ============= START OF LOAD BALANCING ============== 57280.7 LDB: ============== END OF LOAD BALANCING =============== 57280.7 LDB: =============== DONE WITH MIGRATION ================ 57280.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57281 LDB: Largest compute 123 load 0.040618 is 13.5% of average load 0.299845 LDB: Average compute 0.011333 is 3.8% of average load 0.299845 LDB: TIME 57281 LOAD: AVG 0.299845 MAX 0.321454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57281 LOAD: AVG 0.299845 MAX 0.321454 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57281 LOAD: AVG 0.299845 MAX 0.31762 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57281 LDB: =============== DONE WITH MIGRATION ================ 57281 Info: useSync: 1 useProxySync: 0 PRESSURE: 47561000 -224.131 -517.572 304.491 -517.572 -0.689565 -330.82 304.491 -330.82 226.067 GPRESSURE: 47561000 -10.2621 -434.095 173.744 -435.943 -124.582 -359.405 263.886 -250.656 170.655 PRESSAVG: 47561000 -13.9506 -23.0597 5.21391 -23.0597 -6.73108 -60.8307 5.21391 -60.8307 -3.12779 GPRESSAVG: 47561000 -12.4386 -22.2765 6.00988 -21.2231 -6.95419 -62.6323 6.23369 -60.1167 -1.36379 TIMING: 47561000 CPU: 57283.2, 0.00892386/step Wall: 57283.2, 0.00892386/step, 6.04591 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47561000 1860.1831 10307.2701 6778.5981 85.1826 -67799.6236 -610.9846 0.0000 0.0000 21846.2344 -27533.1399 308.7202 -49379.3743 -27364.4239 309.0832 0.4155 11.9370 310925.0316 -7.9365 -6.9189 PRESSURE: 47561500 -90.2065 -20.5487 48.2414 -20.5487 -446.34 -169.753 48.2414 -169.753 -52.0473 GPRESSURE: 47561500 -152.307 148.723 158.735 122.343 -332.616 57.7923 126.142 141.996 -94.6567 PRESSAVG: 47561500 -61.0956 -6.02272 -30.5213 -6.02272 8.60382 36.3287 -30.5213 36.3287 -16.5961 GPRESSAVG: 47561500 -62.0788 -3.89507 -29.6606 -7.79651 8.51371 36.5047 -30.2875 35.3005 -15.7448 TIMING: 47561500 CPU: 57287.6, 0.00886753/step Wall: 57287.6, 0.00886753/step, 6.00652 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47561500 1861.7548 10322.3565 6797.7000 86.8874 -67632.1474 -726.0045 0.0000 0.0000 21951.6742 -27337.7790 310.2102 -49289.4532 -27160.5025 308.9678 -196.1979 -193.1931 311677.9887 -23.0293 -23.1033 PRESSURE: 47562000 -515.237 -415.244 -183.242 -415.244 47.829 88.5676 -183.242 88.5676 123.649 GPRESSURE: 47562000 -397.178 -466.425 -176.826 -217.869 20.4265 151.964 -29.843 -108.093 79.1382 PRESSAVG: 47562000 -66.1297 65.1242 -19.595 65.1242 63.2474 31.2751 -19.595 31.2751 24.8649 GPRESSAVG: 47562000 -66.1427 64.9266 -18.4308 64.2307 63.0412 33.1081 -18.727 31.5092 23.5443 TIMING: 47562000 CPU: 57292, 0.00885952/step Wall: 57292, 0.00885952/step, 5.99987 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47562000 1888.0410 10206.0652 6841.4757 91.2060 -67905.9230 -522.1544 0.0000 0.0000 21907.4688 -27493.8208 309.5855 -49401.2896 -27324.2104 308.8489 -114.5862 -99.2046 310963.1796 7.3275 6.8143 LDB: ============= START OF LOAD BALANCING ============== 57294.9 LDB: ============== END OF LOAD BALANCING =============== 57294.9 LDB: =============== DONE WITH MIGRATION ================ 57294.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57295.2 LDB: Largest compute 121 load 0.038729 is 12.9% of average load 0.301279 LDB: Average compute 0.011386 is 3.8% of average load 0.301279 LDB: TIME 57295.2 LOAD: AVG 0.301279 MAX 0.332574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57295.2 LOAD: AVG 0.301279 MAX 0.332574 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57295.2 LOAD: AVG 0.301279 MAX 0.317934 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57295.2 LDB: =============== DONE WITH MIGRATION ================ 57295.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47562500 -93.2204 36.4184 397.321 36.4184 -311.758 -118.479 397.321 -118.479 -555.547 GPRESSURE: 47562500 -351.465 -111.001 320.852 -22.9642 -173.491 -190.656 183.242 -117.625 -363.854 PRESSAVG: 47562500 -44.0852 46.56 -20.6644 46.56 56.6883 3.34525 -20.6644 3.34525 -5.22159 GPRESSAVG: 47562500 -42.8763 44.511 -20.0654 46.7095 55.5108 2.0177 -21.4279 5.39528 -4.84773 TIMING: 47562500 CPU: 57296.5, 0.00888376/step Wall: 57296.5, 0.00888376/step, 6.01505 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47562500 1902.4746 10331.0304 6787.9125 86.6604 -67608.9900 -545.6621 0.0000 0.0000 21789.1765 -27257.3978 307.9139 -49046.5743 -27084.7492 309.8701 -320.1751 -296.2701 313001.3758 2.4605 2.5956 PRESSURE: 47563000 76.1118 249.261 26.1065 249.261 -325.595 -171.592 26.1065 -171.592 -82.8812 GPRESSURE: 47563000 201.09 115.42 115.872 185.488 -259.271 -79.7468 41.7013 -214.595 -177.3 PRESSAVG: 47563000 11.0636 39.6118 -25.7598 39.6118 -10.2984 -42.2687 -25.7598 -42.2687 -19.2661 GPRESSAVG: 47563000 10.2915 40.086 -26.1063 41.3726 -9.88477 -42.8593 -24.1744 -44.9717 -20.6622 TIMING: 47563000 CPU: 57300.9, 0.00886088/step Wall: 57300.9, 0.00886088/step, 5.99832 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47563000 1784.1906 10448.2807 6766.6604 80.7177 -67893.9955 -572.0846 0.0000 0.0000 22031.1922 -27355.0384 311.3339 -49386.2306 -27188.0131 308.9615 -110.7881 -78.4936 311943.2379 -6.1670 -6.7518 PRESSURE: 47563500 -710.829 -427.962 -18.3782 -427.962 -380.473 -182.034 -18.3782 -182.034 494.582 GPRESSURE: 47563500 -614.811 -389.366 8.0127 -286.995 -230.366 -224.553 -146.901 -219.367 290.233 PRESSAVG: 47563500 4.39035 -14.8448 -37.704 -14.8448 -6.13108 -17.7622 -37.704 -17.7622 -7.28588 GPRESSAVG: 47563500 2.06587 -15.4732 -37.949 -13.872 -7.59548 -18.1193 -38.6728 -17.0261 -5.52674 TIMING: 47563500 CPU: 57305.4, 0.00895747/step Wall: 57305.4, 0.00895748/step, 6.06247 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47563500 1835.4876 10344.9009 6823.2555 90.6689 -67862.3290 -517.1367 0.0000 0.0000 21976.0704 -27309.0823 310.5549 -49285.1528 -27132.3721 310.1840 -198.9068 -184.9815 312344.4042 -3.0089 -3.6855 LDB: ============= START OF LOAD BALANCING ============== 57309.1 LDB: ============== END OF LOAD BALANCING =============== 57309.1 LDB: =============== DONE WITH MIGRATION ================ 57309.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57309.5 LDB: Largest compute 114 load 0.040894 is 13.6% of average load 0.300163 LDB: Average compute 0.011346 is 3.8% of average load 0.300163 LDB: TIME 57309.5 LOAD: AVG 0.300163 MAX 0.320494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57309.5 LOAD: AVG 0.300163 MAX 0.320494 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57309.5 LOAD: AVG 0.300163 MAX 0.318135 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57309.5 LDB: =============== DONE WITH MIGRATION ================ 57309.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47564000 -30.7007 118.808 -337.191 118.808 -222.138 -95.8242 -337.191 -95.8242 -696.375 GPRESSURE: 47564000 -134.593 144.683 -389.908 35.7895 -163.412 -12.267 -371.02 41.3989 -543.819 PRESSAVG: 47564000 51.94 94.5798 -16.7171 94.5798 -10.1188 -34.1329 -16.7171 -34.1329 -13.7645 GPRESSAVG: 47564000 52.9133 94.5694 -17.1198 94.1467 -11.3604 -33.6746 -14.5612 -34.6881 -13.5076 TIMING: 47564000 CPU: 57309.9, 0.00896725/step Wall: 57309.9, 0.00896725/step, 6.06784 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47564000 1835.5028 10452.0224 6840.5617 82.6254 -67642.8035 -625.9901 0.0000 0.0000 21850.3098 -27207.7714 308.7778 -49058.0812 -27036.7826 311.2253 -316.4046 -280.6081 312838.0041 9.3523 9.3484 PRESSURE: 47564500 -15.3634 79.3936 -205.593 79.3936 258.593 254.98 -205.593 254.98 253.196 GPRESSURE: 47564500 53.5993 14.1838 -259.519 122.538 187.336 130.67 -72.4079 426.382 270.763 PRESSAVG: 47564500 -19.5819 3.83811 -56.8346 3.83811 20.3301 -20.9799 -56.8346 -20.9799 6.79109 GPRESSAVG: 47564500 -20.6485 2.86394 -56.5791 4.94411 20.7198 -20.2819 -57.8308 -22.2977 6.37436 TIMING: 47564500 CPU: 57314.3, 0.00886387/step Wall: 57314.3, 0.00886387/step, 5.99665 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47564500 1885.1302 10325.7213 6771.3099 107.1583 -67777.0490 -555.0763 0.0000 0.0000 22139.4328 -27103.3728 312.8635 -49242.8056 -26941.9352 310.5971 165.4754 170.5661 312187.4074 2.5131 2.1485 WRITING COORDINATES TO DCD FILE AT STEP 47565000 WRITING COORDINATES TO RESTART FILE AT STEP 47565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47565000 187.795 -100.994 108.174 -100.994 763.215 -248.14 108.174 -248.14 782.812 GPRESSURE: 47565000 349.647 -111.974 151.527 -143.198 757.799 -76.3115 50.518 -196.753 735.653 PRESSAVG: 47565000 -26.6266 -39.1441 -72.5909 -39.1441 79.613 35.3528 -72.5909 35.3528 -4.88243 GPRESSAVG: 47565000 -26.8561 -39.3635 -73.9079 -36.7949 78.9655 36.9484 -73.6424 34.3162 -3.76709 TIMING: 47565000 CPU: 57318.8, 0.0089152/step Wall: 57318.8, 0.0089152/step, 6.03014 hours remaining, 3763.128906 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: 47565000 1868.0468 10397.7544 6815.3314 68.9747 -67887.4886 -448.0573 0.0000 0.0000 22068.1038 -27117.3349 311.8555 -49185.4387 -26948.6721 311.4018 577.9408 614.3664 312089.6941 16.0346 16.1141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47565000 LDB: ============= START OF LOAD BALANCING ============== 57323.4 LDB: ============== END OF LOAD BALANCING =============== 57323.4 LDB: =============== DONE WITH MIGRATION ================ 57323.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57323.8 LDB: Largest compute 123 load 0.040184 is 13.4% of average load 0.299822 LDB: Average compute 0.011339 is 3.8% of average load 0.299822 LDB: TIME 57323.8 LOAD: AVG 0.299822 MAX 0.326637 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57323.8 LOAD: AVG 0.299822 MAX 0.326637 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57323.8 LOAD: AVG 0.299822 MAX 0.317571 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57323.8 LDB: =============== DONE WITH MIGRATION ================ 57323.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47565500 423.822 -117.986 -441.369 -117.986 270.471 61.9637 -441.369 61.9637 -182.739 GPRESSURE: 47565500 277.106 -27.5436 -492.191 -105.459 417.304 111.653 -460.594 -115.79 -146.373 PRESSAVG: 47565500 -51.0123 -18.6152 -35.3743 -18.6152 35.4989 -6.65205 -35.3743 -6.65205 -11.1962 GPRESSAVG: 47565500 -51.4638 -19.1655 -33.7836 -18.6234 36.2551 -6.38537 -36.0038 -7.32883 -12.3333 TIMING: 47565500 CPU: 57323.2, 0.00895898/step Wall: 57323.2, 0.00895898/step, 6.05851 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47565500 1880.5487 10269.2781 6797.5083 90.7725 -67727.1137 -639.9025 0.0000 0.0000 22021.5792 -27307.3292 311.1981 -49328.9085 -27131.4471 310.7319 170.5179 182.6792 311695.8837 -8.9032 -9.1806 PRESSURE: 47566000 -101.646 139.548 88.9484 139.548 263.769 -188.803 88.9484 -188.803 -398.064 GPRESSURE: 47566000 -135.215 87.7486 178.899 256.557 250.602 -187.221 113.425 -85.9006 -373.55 PRESSAVG: 47566000 37.1589 35.7502 -57.8541 35.7502 52.434 -2.09975 -57.8541 -2.09975 6.85294 GPRESSAVG: 47566000 40.9098 37.165 -57.7668 35.7938 51.7944 -1.30851 -57.9009 -1.39485 7.0746 TIMING: 47566000 CPU: 57327.7, 0.0089394/step Wall: 57327.7, 0.0089394/step, 6.04403 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47566000 1852.9512 10232.1852 6798.9870 75.6356 -67958.2037 -430.3509 0.0000 0.0000 21886.6193 -27542.1764 309.2909 -49428.7957 -27372.1204 309.1461 -78.6471 -86.0545 311608.8819 32.1486 33.2596 PRESSURE: 47566500 -7.02826 -291.264 34.91 -291.264 -162.571 -29.7894 34.91 -29.7894 329.534 GPRESSURE: 47566500 10.7122 -241.547 66.1861 -422.269 -92.6425 -132.281 130.82 56.5632 256.516 PRESSAVG: 47566500 -91.1756 -19.4382 -4.34009 -19.4382 49.2887 20.115 -4.34009 20.115 -26.3565 GPRESSAVG: 47566500 -91.5131 -18.7247 -4.70931 -18.8723 49.3581 20.0791 -4.68594 20.6527 -27.9058 TIMING: 47566500 CPU: 57332.2, 0.00893154/step Wall: 57332.2, 0.00893154/step, 6.03747 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47566500 1865.0031 10413.3455 6823.2705 92.6168 -67877.9904 -517.6572 0.0000 0.0000 22021.7427 -27179.6690 311.2004 -49201.4118 -27011.2434 308.7993 53.3117 58.1954 311717.7261 -22.7478 -23.3536 LDB: ============= START OF LOAD BALANCING ============== 57337.7 LDB: ============== END OF LOAD BALANCING =============== 57337.7 LDB: =============== DONE WITH MIGRATION ================ 57337.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57338 LDB: Largest compute 2549 load 0.039564 is 13.2% of average load 0.300526 LDB: Average compute 0.011309 is 3.8% of average load 0.300526 LDB: TIME 57338 LOAD: AVG 0.300526 MAX 0.325878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57338 LOAD: AVG 0.300526 MAX 0.325878 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57338 LOAD: AVG 0.300526 MAX 0.318091 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57338 LDB: =============== DONE WITH MIGRATION ================ 57338 Info: useSync: 1 useProxySync: 0 PRESSURE: 47567000 391.397 -226.309 143.869 -226.309 -384.092 189.506 143.869 189.506 -622.839 GPRESSURE: 47567000 422.166 -179.799 173.405 -142.896 -301.171 59.4888 55.5828 84.6937 -573.805 PRESSAVG: 47567000 40.5722 10.6843 -65.8984 10.6843 -15.5015 8.47094 -65.8984 8.47094 2.06748 GPRESSAVG: 47567000 42.2331 10.1242 -65.1184 11.09 -14.4596 7.90388 -68.4301 7.77986 3.17556 TIMING: 47567000 CPU: 57336.6, 0.00889259/step Wall: 57336.6, 0.0088926/step, 6.00991 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47567000 1912.7737 10326.1313 6777.4318 83.6961 -67441.5222 -832.4509 0.0000 0.0000 21939.4880 -27234.4522 310.0380 -49173.9402 -27072.4124 310.5304 -205.1779 -150.9367 311616.5091 9.0460 10.3163 PRESSURE: 47567500 227.885 -88.5281 -18.5533 -88.5281 -214.046 -49.1394 -18.5533 -49.1394 228.305 GPRESSURE: 47567500 392.007 -103.227 -216.962 -68.6806 -217.483 -82.0748 145.953 -27.9321 141.623 PRESSAVG: 47567500 -19.3452 -34.5232 -40.0324 -34.5232 19.543 -2.84232 -40.0324 -2.84232 1.98114 GPRESSAVG: 47567500 -20.8043 -34.9316 -41.8626 -34.0751 20.3087 0.0341287 -39.5437 -3.35627 -0.524823 TIMING: 47567500 CPU: 57341.1, 0.00899603/step Wall: 57341.1, 0.00899603/step, 6.07857 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47567500 1849.7002 10460.4248 6826.5839 87.4724 -67538.5746 -629.8500 0.0000 0.0000 21834.3204 -27109.9228 308.5518 -48944.2432 -26946.3226 311.4254 80.7144 105.3819 311151.2217 0.7263 -0.3402 PRESSURE: 47568000 512.131 -276.768 390.409 -276.768 -534.151 127.989 390.409 127.989 -141.124 GPRESSURE: 47568000 620.571 -277.368 406.454 -415.398 -446.933 74.9525 451.422 118.177 -218.076 PRESSAVG: 47568000 22.8169 -71.2518 44.1918 -71.2518 -1.57089 9.38362 44.1918 9.38362 -20.6793 GPRESSAVG: 47568000 21.3051 -70.4623 43.7799 -71.5245 -0.000555521 8.70124 44.4215 9.53151 -21.0439 TIMING: 47568000 CPU: 57345.6, 0.00893166/step Wall: 57345.6, 0.00893166/step, 6.03383 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47568000 1880.9466 10465.5472 6806.5786 72.7546 -67453.0111 -727.8723 0.0000 0.0000 22013.8306 -26941.2257 311.0886 -48955.0564 -26775.9362 312.6735 -54.3811 -14.8126 312622.0211 0.1889 0.0869 PRESSURE: 47568500 71.0416 231.142 81.9834 231.142 -32.0876 321.269 81.9834 321.269 -511.023 GPRESSURE: 47568500 7.3052 138.018 96.1947 242.047 -34.5637 306.134 -49.2032 392.502 -376.147 PRESSAVG: 47568500 64.8291 -8.80408 33.0449 -8.80408 -37.4035 -12.1044 33.0449 -12.1044 17.8639 GPRESSAVG: 47568500 66.4603 -9.30308 33.3135 -9.86268 -37.6139 -12.807 31.3989 -13.075 18.1665 TIMING: 47568500 CPU: 57350.1, 0.00899546/step Wall: 57350.1, 0.00899545/step, 6.07568 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47568500 1864.7058 10308.5838 6846.3384 82.4879 -67713.8515 -634.7428 0.0000 0.0000 22138.7094 -27107.7690 312.8533 -49246.4784 -26928.3932 311.6538 -157.3564 -134.4685 310844.7828 15.0965 15.6710 LDB: ============= START OF LOAD BALANCING ============== 57352 LDB: ============== END OF LOAD BALANCING =============== 57352 LDB: =============== DONE WITH MIGRATION ================ 57352 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57352.4 LDB: Largest compute 123 load 0.037518 is 12.5% of average load 0.300555 LDB: Average compute 0.011357 is 3.8% of average load 0.300555 LDB: TIME 57352.4 LOAD: AVG 0.300555 MAX 0.32775 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57352.4 LOAD: AVG 0.300555 MAX 0.32775 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57352.4 LOAD: AVG 0.300555 MAX 0.3183 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57352.4 LDB: =============== DONE WITH MIGRATION ================ 57352.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47569000 245.946 -81.5908 16.0579 -81.5908 -322.881 -1.85562 16.0579 -1.85562 50.261 GPRESSURE: 47569000 196.196 -98.2513 3.86677 -8.32789 -196.856 -27.9681 24.8978 113.633 88.8807 PRESSAVG: 47569000 0.0118962 3.36965 -19.2839 3.36965 -45.1177 -56.4617 -19.2839 -56.4617 -8.75861 GPRESSAVG: 47569000 -0.20794 4.27391 -20.8979 3.73057 -44.1989 -55.7537 -17.0416 -54.5104 -7.30171 TIMING: 47569000 CPU: 57354.6, 0.00898889/step Wall: 57354.6, 0.00898889/step, 6.07 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47569000 1819.6013 10314.9739 6828.6186 79.3595 -67730.4786 -662.5125 0.0000 0.0000 21944.9047 -27405.5331 310.1145 -49350.4378 -27241.2401 309.9741 -8.8915 29.4067 310981.5112 -17.9548 -17.2362 PRESSURE: 47569500 -516.009 -231.579 -151.068 -231.579 258.555 -115.037 -151.068 -115.037 -52.8265 GPRESSURE: 47569500 -450.179 -85.5328 92.9647 -116.66 266.895 71.7263 -166.026 -1.84011 -23.7169 PRESSAVG: 47569500 7.10953 -38.3007 0.288378 -38.3007 10.4798 45.5652 0.288378 45.5652 12.1353 GPRESSAVG: 47569500 6.78937 -38.2151 1.82566 -35.6575 9.4612 44.8884 -1.20847 45.008 12.2651 TIMING: 47569500 CPU: 57359.1, 0.00896141/step Wall: 57359.1, 0.00896141/step, 6.05019 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47569500 1870.4116 10296.7234 6860.7272 81.7207 -67735.5027 -583.6034 0.0000 0.0000 22003.1521 -27206.3710 310.9377 -49209.5232 -27032.1950 310.2946 -103.4267 -69.0003 310983.2528 9.9082 9.5052 WRITING COORDINATES TO DCD FILE AT STEP 47570000 WRITING COORDINATES TO RESTART FILE AT STEP 47570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47570000 -110.977 205.483 -236.553 205.483 520.274 -35.2657 -236.553 -35.2657 203.806 GPRESSURE: 47570000 -9.83876 204.976 -139.449 168.037 508.655 -82.9223 -136.091 5.86922 107.505 PRESSAVG: 47570000 -18.0166 -20.4842 34.7993 -20.4842 -14.0293 -37.9383 34.7993 -37.9383 47.3357 GPRESSAVG: 47570000 -16.396 -18.8721 33.1239 -21.0781 -12.8348 -38.8319 33.7404 -38.1331 46.5407 TIMING: 47570000 CPU: 57363.5, 0.00896324/step Wall: 57363.5, 0.00896324/step, 6.05018 hours remaining, 3763.128906 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: 47570000 1826.8835 10363.2392 6772.9007 92.2295 -67672.9889 -726.0406 0.0000 0.0000 21798.4812 -27545.2954 308.0453 -49343.7766 -27377.8130 309.9458 204.3678 202.1069 310935.2224 5.0966 5.7700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47570000 LDB: ============= START OF LOAD BALANCING ============== 57366.4 LDB: ============== END OF LOAD BALANCING =============== 57366.4 LDB: =============== DONE WITH MIGRATION ================ 57366.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57366.8 LDB: Largest compute 78 load 0.039868 is 13.2% of average load 0.301968 LDB: Average compute 0.011351 is 3.8% of average load 0.301968 LDB: TIME 57366.8 LOAD: AVG 0.301968 MAX 0.32341 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57366.8 LOAD: AVG 0.301968 MAX 0.32341 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57366.8 LOAD: AVG 0.301968 MAX 0.319919 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57366.8 LDB: =============== DONE WITH MIGRATION ================ 57366.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47570500 -85.2696 -220.189 520.076 -220.189 -135.56 228.24 520.076 228.24 -559.302 GPRESSURE: 47570500 -219.614 -92.3892 584.137 -230.229 -68.4913 90.7948 316.088 38.2564 -490.067 PRESSAVG: 47570500 13.2939 16.1039 -2.80213 16.1039 -18.3208 10.7439 -2.80213 10.7439 3.27389 GPRESSAVG: 47570500 13.4113 14.1274 -2.06009 17.0179 -18.3498 10.0788 -1.51142 11.0654 3.39118 TIMING: 47570500 CPU: 57368, 0.0090036/step Wall: 57368, 0.0090036/step, 6.07618 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47570500 1933.9205 10354.6230 6824.1167 87.8066 -67991.9119 -487.5107 0.0000 0.0000 21745.6542 -27533.3016 307.2988 -49278.9558 -27374.3078 309.4808 -260.0439 -259.3907 311311.7006 -0.5843 -0.5158 PRESSURE: 47571000 867.833 43.568 -63.4909 43.568 949.216 -182.16 -63.4909 -182.16 722.547 GPRESSURE: 47571000 945.678 105.002 -61.7327 29.6273 944.995 -226.149 -141.525 -169.092 652.775 PRESSAVG: 47571000 8.08 5.07612 -6.82903 5.07612 -2.72286 34.3857 -6.82903 34.3857 -3.02463 GPRESSAVG: 47571000 9.06615 6.08838 -9.90455 4.52283 -2.88921 33.1132 -6.32497 34.5625 -3.16021 TIMING: 47571000 CPU: 57372.5, 0.00899836/step Wall: 57372.5, 0.00899836/step, 6.07139 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47571000 1819.6860 10319.1951 6872.2454 90.9999 -68186.2451 -438.4004 0.0000 0.0000 22026.8063 -27495.7128 311.2719 -49522.5190 -27330.0712 310.0488 846.5321 847.8159 309656.1279 0.7775 1.0056 PRESSURE: 47571500 241.988 231.63 22.5011 231.63 532.819 15.2771 22.5011 15.2771 252.25 GPRESSURE: 47571500 345.778 97.9566 78.5964 83.872 510.377 56.2752 -387.702 -85.5044 256.3 PRESSAVG: 47571500 29.0878 -11.3473 24.2187 -11.3473 -9.30512 35.2769 24.2187 35.2769 -7.56823 GPRESSAVG: 47571500 27.9193 -11.8362 23.5804 -12.777 -7.14217 35.9746 23.9988 35.0179 -7.72909 TIMING: 47571500 CPU: 57377, 0.0089674/step Wall: 57377, 0.0089674/step, 6.04926 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47571500 1843.7459 10331.1561 6739.2951 72.7226 -67930.9137 -556.4683 0.0000 0.0000 22164.3292 -27336.1331 313.2153 -49500.4623 -27160.2241 310.7969 342.3523 370.8186 309327.6272 4.0715 4.3493 LDB: ============= START OF LOAD BALANCING ============== 57380.8 LDB: ============== END OF LOAD BALANCING =============== 57380.8 LDB: =============== DONE WITH MIGRATION ================ 57380.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57381.1 LDB: Largest compute 2549 load 0.040802 is 13.6% of average load 0.300914 LDB: Average compute 0.011394 is 3.8% of average load 0.300914 LDB: TIME 57381.1 LOAD: AVG 0.300914 MAX 0.32661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57381.1 LOAD: AVG 0.300914 MAX 0.32661 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57381.1 LOAD: AVG 0.300914 MAX 0.318729 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57381.2 LDB: =============== DONE WITH MIGRATION ================ 57381.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47572000 274.79 300.158 69.6975 300.158 -583.387 115.982 69.6975 115.982 123.451 GPRESSURE: 47572000 313.488 507.64 -10.2486 235.486 -454.609 137.293 149.426 65.4102 27.1462 PRESSAVG: 47572000 50.973 11.2599 11.4518 11.2599 -62.0182 10.2601 11.4518 10.2601 7.69108 GPRESSAVG: 47572000 49.5178 11.2484 14.6822 11.8654 -63.36 10.3979 14.2689 11.5031 8.38573 TIMING: 47572000 CPU: 57381.5, 0.00896788/step Wall: 57381.5, 0.00896788/step, 6.04834 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47572000 1831.1412 10348.2232 6820.4661 83.7647 -67834.2729 -650.2431 0.0000 0.0000 21934.8623 -27466.0585 309.9726 -49400.9208 -27291.4687 310.2399 -61.7153 -37.9917 311019.1329 -1.1180 -1.8188 PRESSURE: 47572500 -180.482 -3.86301 -163.239 -3.86301 728.699 -27.5522 -163.239 -27.5522 -284.61 GPRESSURE: 47572500 -228.695 83.5302 -56.1988 -281.219 560.326 -114.371 -43.0408 -5.56996 -2.4222 PRESSAVG: 47572500 8.7212 48.1292 -55.3855 48.1292 -4.72781 -42.1833 -55.3855 -42.1833 13.1386 GPRESSAVG: 47572500 7.75349 46.7537 -54.6416 49.1959 -5.1769 -44.192 -56.5025 -41.0927 12.034 TIMING: 47572500 CPU: 57386, 0.00888099/step Wall: 57386, 0.00888099/step, 5.9885 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47572500 1849.0461 10329.7091 6865.3841 78.2904 -67691.3508 -605.4669 0.0000 0.0000 21755.3034 -27419.0846 307.4352 -49174.3880 -27246.5149 310.5065 87.8690 109.7364 311876.6046 5.7107 4.8702 PRESSURE: 47573000 -482.935 272.25 196.446 272.25 -600.653 48.1556 196.446 48.1556 -643.244 GPRESSURE: 47573000 -332.319 220.105 63.8598 179.687 -581.712 -26.4997 424.321 142.782 -764.565 PRESSAVG: 47573000 -72.1389 48.7431 -36.7563 48.7431 15.6894 3.42557 -36.7563 3.42557 -2.23046 GPRESSAVG: 47573000 -72.0496 49.8347 -38.8335 48.0873 15.7125 3.68078 -36.1399 3.09251 -3.89417 TIMING: 47573000 CPU: 57390.4, 0.00883638/step Wall: 57390.4, 0.00883638/step, 5.9572 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47573000 1914.4175 10319.3320 6814.0481 91.1635 -67625.0437 -696.7357 0.0000 0.0000 21919.1412 -27263.6770 309.7505 -49182.8183 -27080.3920 310.2226 -575.6108 -559.5321 312177.1064 -19.5600 -20.0771 LDB: ============= START OF LOAD BALANCING ============== 57395 LDB: ============== END OF LOAD BALANCING =============== 57395 LDB: =============== DONE WITH MIGRATION ================ 57395 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57395.3 LDB: Largest compute 2560 load 0.039954 is 13.3% of average load 0.300342 LDB: Average compute 0.011335 is 3.8% of average load 0.300342 LDB: TIME 57395.3 LOAD: AVG 0.300342 MAX 0.327511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57395.3 LOAD: AVG 0.300342 MAX 0.327511 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57395.3 LOAD: AVG 0.300342 MAX 0.317191 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57395.3 LDB: =============== DONE WITH MIGRATION ================ 57395.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47573500 -58.1233 148.497 308.13 148.497 508.416 386.676 308.13 386.676 171.803 GPRESSURE: 47573500 -91.2235 224.949 271.546 175.263 560.384 356.302 180.081 335.856 199.936 PRESSAVG: 47573500 -70.1035 12.0287 -33.6434 12.0287 19.3717 18.1436 -33.6434 18.1436 20.543 GPRESSAVG: 47573500 -71.6888 11.669 -32.2432 9.29991 18.4841 18.3297 -35.3439 17.5934 21.2746 TIMING: 47573500 CPU: 57394.8, 0.00889333/step Wall: 57394.8, 0.00889333/step, 5.99435 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47573500 1872.3990 10436.5479 6768.4874 95.1513 -67603.4012 -678.1323 0.0000 0.0000 21993.8086 -27115.1392 310.8056 -49108.9479 -26938.4288 310.9419 207.3655 223.0319 310651.0942 -10.0629 -10.6434 PRESSURE: 47574000 -427.081 -45.0816 248.786 -45.0816 157.553 37.0121 248.786 37.0121 197.972 GPRESSURE: 47574000 -305.77 -93.0601 126.23 -70.1303 58.3394 -145.844 108.395 129.089 248.446 PRESSAVG: 47574000 -96.3619 57.0534 -96.728 57.0534 57.588 4.27788 -96.728 4.27788 4.94104 GPRESSAVG: 47574000 -97.8308 58.0644 -97.2103 58.0108 57.794 6.71028 -95.1286 4.3922 8.07183 TIMING: 47574000 CPU: 57399.3, 0.00889025/step Wall: 57399.3, 0.00889025/step, 5.99104 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47574000 1868.3093 10299.1228 6782.8244 66.7588 -67915.6366 -483.8247 0.0000 0.0000 21933.0234 -27449.4227 309.9466 -49382.4461 -27275.6295 309.4629 -23.8523 0.3384 310640.7657 -11.2776 -10.6550 PRESSURE: 47574500 182.489 318.104 -151.454 318.104 436.604 17.9645 -151.454 17.9645 109.989 GPRESSURE: 47574500 268.15 315.159 -98.6991 231.243 397.338 -46.2446 -218.139 120.583 93.1623 PRESSAVG: 47574500 -34.0902 64.5624 -59.3252 64.5624 52.823 -14.2723 -59.3252 -14.2723 20.7852 GPRESSAVG: 47574500 -32.8565 63.9044 -58.8821 64.0395 53.3567 -15.5431 -59.8562 -12.5658 21.6392 TIMING: 47574500 CPU: 57403.8, 0.00898317/step Wall: 57403.8, 0.00898317/step, 6.05241 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47574500 1877.7031 10440.1359 6788.2259 79.5865 -68115.5727 -390.0073 0.0000 0.0000 21815.3101 -27504.6186 308.2832 -49319.9287 -27323.9589 309.1928 243.0274 252.8835 310493.4630 13.1727 14.0464 LDB: ============= START OF LOAD BALANCING ============== 57409.3 LDB: ============== END OF LOAD BALANCING =============== 57409.3 LDB: =============== DONE WITH MIGRATION ================ 57409.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57409.6 LDB: Largest compute 280 load 0.043844 is 14.6% of average load 0.300889 LDB: Average compute 0.011414 is 3.8% of average load 0.300889 LDB: TIME 57409.6 LOAD: AVG 0.300889 MAX 0.323046 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57409.6 LOAD: AVG 0.300889 MAX 0.323046 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57409.6 LOAD: AVG 0.300889 MAX 0.318115 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57409.6 LDB: =============== DONE WITH MIGRATION ================ 57409.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47575000 WRITING COORDINATES TO RESTART FILE AT STEP 47575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47575000 -105.924 -67.9241 65.585 -67.9241 639.608 -76.2135 65.585 -76.2135 62.0173 GPRESSURE: 47575000 -226.953 12.071 224.583 8.09145 695.522 -119.955 111.102 -255.291 131.952 PRESSAVG: 47575000 11.5686 18.2795 -26.0009 18.2795 18.2322 25.0578 -26.0009 25.0578 5.35941 GPRESSAVG: 47575000 9.41624 18.761 -26.9359 19.0446 19.8961 26.3197 -25.7642 23.3606 5.64256 TIMING: 47575000 CPU: 57408.3, 0.00900137/step Wall: 57408.3, 0.00900137/step, 6.06342 hours remaining, 3763.128906 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: 47575000 1807.1052 10413.8506 6809.7351 76.4594 -67779.9188 -704.1054 0.0000 0.0000 21914.2303 -27462.6436 309.6811 -49376.8739 -27303.4935 309.6993 198.5670 200.1736 310255.4435 11.7201 11.6516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47575000 PRESSURE: 47575500 189.73 378.649 674.005 378.649 291.43 163.841 674.005 163.841 110.864 GPRESSURE: 47575500 174.441 499.077 813.136 298.062 201.622 283.646 582.527 177.818 219.577 PRESSAVG: 47575500 17.0786 33.0713 -4.60092 33.0713 -32.1619 9.55034 -4.60092 9.55034 12.4168 GPRESSAVG: 47575500 17.8744 35.2612 -2.74643 32.4151 -31.2401 10.3282 -4.2822 10.3066 14.0227 TIMING: 47575500 CPU: 57412.7, 0.00892683/step Wall: 57412.7, 0.00892683/step, 6.01197 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47575500 1813.9120 10331.2354 6794.3216 83.2679 -67779.6912 -698.6476 0.0000 0.0000 21830.6104 -27624.9915 308.4994 -49455.6019 -27451.2724 308.6630 197.3413 198.5466 310390.9411 -0.8889 0.2190 PRESSURE: 47576000 307.407 -237.678 397.028 -237.678 575.223 243.089 397.028 243.089 -268.569 GPRESSURE: 47576000 248.074 -160.36 355.84 -214.118 545.73 274.523 360.514 357.762 -126.299 PRESSAVG: 47576000 -41.3347 -3.01159 29.5314 -3.01159 23.0731 41.3545 29.5314 41.3545 -37.0386 GPRESSAVG: 47576000 -40.8789 -1.47208 29.1624 -3.1532 20.7421 41.2779 28.3209 39.8281 -38.1152 TIMING: 47576000 CPU: 57417.2, 0.00891909/step Wall: 57417.2, 0.00891909/step, 6.00552 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47576000 1854.2384 10360.9250 6795.8902 79.7246 -67799.6132 -752.9229 0.0000 0.0000 21859.1967 -27602.5612 308.9033 -49461.7579 -27434.6822 309.0198 204.6869 222.5018 311373.2791 -18.4334 -19.4173 PRESSURE: 47576500 -94.2207 -42.3222 -416.436 -42.3222 -229.159 -265.065 -416.436 -265.065 -298.757 GPRESSURE: 47576500 39.9157 -57.254 -446.655 1.87315 -148.312 -239.672 -332.426 -187.702 -407.805 PRESSAVG: 47576500 7.35107 -6.61748 44.3089 -6.61748 -25.0572 27.3407 44.3089 27.3407 16.1327 GPRESSAVG: 47576500 7.01503 -9.74103 44.168 -4.67099 -26.0568 27.2517 46.9239 27.2918 14.9251 TIMING: 47576500 CPU: 57421.6, 0.00891589/step Wall: 57421.6, 0.00891589/step, 6.00213 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47576500 1885.7592 10485.9651 6767.7823 86.8438 -67750.4211 -760.3276 0.0000 0.0000 22076.6086 -27207.7897 311.9757 -49284.3982 -27037.6241 310.7095 -207.3790 -172.0671 311587.2495 -0.5245 -1.3722 LDB: ============= START OF LOAD BALANCING ============== 57423.6 LDB: ============== END OF LOAD BALANCING =============== 57423.6 LDB: =============== DONE WITH MIGRATION ================ 57423.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57423.9 LDB: Largest compute 114 load 0.039834 is 13.2% of average load 0.301665 LDB: Average compute 0.011368 is 3.8% of average load 0.301665 LDB: TIME 57423.9 LOAD: AVG 0.301665 MAX 0.329115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57423.9 LOAD: AVG 0.301665 MAX 0.329115 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57423.9 LOAD: AVG 0.301665 MAX 0.319568 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57424 LDB: =============== DONE WITH MIGRATION ================ 57424 Info: useSync: 1 useProxySync: 0 PRESSURE: 47577000 -164.785 277.458 -85.9169 277.458 155.664 -178.498 -85.9169 -178.498 562.938 GPRESSURE: 47577000 -46.0998 336.386 -76.5191 434.106 230.887 -235.398 -224.565 43.2302 451.232 PRESSAVG: 47577000 1.39905 -8.54988 -38.4133 -8.54988 3.89166 13.0308 -38.4133 13.0308 7.0928 GPRESSAVG: 47577000 -1.1842 -5.89189 -36.9865 -7.98047 3.57397 12.2281 -40.6234 13.4056 6.08418 TIMING: 47577000 CPU: 57426.1, 0.00893691/step Wall: 57426.1, 0.00893692/step, 6.01504 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47577000 1868.1213 10321.7858 6811.0018 86.7885 -67907.5942 -506.6644 0.0000 0.0000 21934.3552 -27392.2060 309.9654 -49326.5612 -27215.4945 309.9391 184.6059 212.0067 311800.8459 4.1278 2.8247 PRESSURE: 47577500 487.718 170.758 29.0981 170.758 626.797 -93.416 29.0981 -93.416 176.437 GPRESSURE: 47577500 531.101 325.644 243.381 84.103 653.807 -166.025 6.41533 33.7294 151.089 PRESSAVG: 47577500 52.1386 34.0209 -4.06149 34.0209 -10.7369 -13.9896 -4.06149 -13.9896 32.6365 GPRESSAVG: 47577500 52.071 33.3964 -6.34265 33.1896 -13.0154 -14.2482 -2.28092 -13.3978 32.973 TIMING: 47577500 CPU: 57430.5, 0.0088515/step Wall: 57430.5, 0.00885149/step, 5.95632 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47577500 1892.8702 10468.0029 6873.2588 72.7363 -68030.1936 -466.4651 0.0000 0.0000 21802.9418 -27386.8486 308.1084 -49189.7904 -27224.3741 309.1479 430.3169 445.3321 311270.7541 24.6794 24.0095 PRESSURE: 47578000 -230.005 191.19 37.8383 191.19 -355.596 -61.16 37.8383 -61.16 -297.593 GPRESSURE: 47578000 -163.335 262.019 36.1215 200.541 -308.25 -50.3061 11.0831 -212.351 -343.515 PRESSAVG: 47578000 83.1761 53.9266 37.6952 53.9266 -85.8154 -2.81327 37.6952 -2.81327 -20.6272 GPRESSAVG: 47578000 84.0064 53.5263 36.1838 54.0422 -84.9389 -2.33555 38.3503 -0.186536 -21.1861 TIMING: 47578000 CPU: 57435, 0.00887081/step Wall: 57435, 0.00887081/step, 5.96808 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47578000 1867.7480 10303.6254 6812.5922 85.7564 -67616.6800 -622.0665 0.0000 0.0000 21953.0974 -27215.9271 310.2303 -49169.0245 -27042.4220 310.2549 -294.3978 -271.6999 312175.0219 -7.7555 -7.3729 LDB: ============= START OF LOAD BALANCING ============== 57437.8 LDB: ============== END OF LOAD BALANCING =============== 57437.8 LDB: =============== DONE WITH MIGRATION ================ 57437.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57438.2 LDB: Largest compute 2543 load 0.038417 is 12.8% of average load 0.300133 LDB: Average compute 0.011340 is 3.8% of average load 0.300133 LDB: TIME 57438.2 LOAD: AVG 0.300133 MAX 0.328821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57438.2 LOAD: AVG 0.300133 MAX 0.328821 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57438.2 LOAD: AVG 0.300133 MAX 0.316722 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57438.2 LDB: =============== DONE WITH MIGRATION ================ 57438.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47578500 421.692 456.406 -252.461 456.406 304.772 -136.89 -252.461 -136.89 -592.904 GPRESSURE: 47578500 505.273 541.57 -388.742 413.636 195.131 -149.783 -349.123 -105.229 -469.551 PRESSAVG: 47578500 -18.6328 4.42401 -30.8714 4.42401 0.970422 -68.3997 -30.8714 -68.3997 18.0576 GPRESSAVG: 47578500 -16.9823 3.45895 -29.791 2.82516 -0.47441 -66.6506 -29.9997 -68.8765 18.1631 TIMING: 47578500 CPU: 57439.4, 0.00891006/step Wall: 57439.4, 0.00891006/step, 5.99326 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47578500 1976.5003 10437.3450 6803.8284 77.6585 -67806.9424 -495.9960 0.0000 0.0000 22011.1752 -26996.4310 311.0510 -49007.6062 -26831.7429 311.1823 44.5200 76.9512 311893.1139 0.1317 0.2355 PRESSURE: 47579000 470.475 -13.4141 -27.7989 -13.4141 1175.04 210.988 -27.7989 210.988 9.02209 GPRESSURE: 47579000 595.001 73.3947 -60.3188 180.307 1257.49 238.929 2.15792 70.0549 -109.151 PRESSAVG: 47579000 -33.3531 -15.9914 18.9963 -15.9914 33.2868 9.46499 18.9963 9.46499 16.3923 GPRESSAVG: 47579000 -33.2285 -17.9168 18.7321 -15.3301 33.4044 10.1632 19.9546 7.68139 15.2568 TIMING: 47579000 CPU: 57443.9, 0.00893075/step Wall: 57443.9, 0.00893075/step, 6.00593 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47579000 1928.8728 10397.7632 6828.1829 77.1542 -67668.7942 -597.2352 0.0000 0.0000 22197.3516 -26836.7046 313.6820 -49034.0563 -26669.1821 311.5682 551.5142 581.1144 310869.2207 5.4420 5.1442 PRESSURE: 47579500 -87.0032 -40.2543 -301.433 -40.2543 596.204 -310.429 -301.433 -310.429 309.355 GPRESSURE: 47579500 131.12 117.689 -271.347 -100.911 435.374 -194.343 -110.594 -189.116 326.678 PRESSAVG: 47579500 52.9959 10.823 -19.8079 10.823 2.77359 37.9724 -19.8079 37.9724 1.57795 GPRESSAVG: 47579500 50.5395 8.59852 -19.3746 11.4356 1.30458 40.7438 -20.5089 41.2047 2.42166 TIMING: 47579500 CPU: 57448.4, 0.00892587/step Wall: 57448.4, 0.00892587/step, 6.00141 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47579500 1917.7412 10330.6985 6862.2241 88.5926 -67957.3412 -293.1170 0.0000 0.0000 21921.0170 -27130.1848 309.7770 -49051.2018 -26964.0863 311.6010 272.8519 297.7240 312100.8265 19.1158 18.0886 LDB: ============= START OF LOAD BALANCING ============== 57452.1 LDB: ============== END OF LOAD BALANCING =============== 57452.1 LDB: =============== DONE WITH MIGRATION ================ 57452.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57452.5 LDB: Largest compute 116 load 0.038541 is 12.9% of average load 0.299588 LDB: Average compute 0.011300 is 3.8% of average load 0.299588 LDB: TIME 57452.5 LOAD: AVG 0.299588 MAX 0.329389 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57452.5 LOAD: AVG 0.299588 MAX 0.329389 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57452.5 LOAD: AVG 0.299588 MAX 0.316473 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57452.5 LDB: =============== DONE WITH MIGRATION ================ 57452.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47580000 WRITING COORDINATES TO RESTART FILE AT STEP 47580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47580000 542.011 -234.286 -113.431 -234.286 611.951 172.623 -113.431 172.623 -140.548 GPRESSURE: 47580000 645.619 -203.06 -118.649 -129.655 650.509 -23.0317 -91.4767 225.175 -216.05 PRESSAVG: 47580000 64.9114 9.45712 9.10827 9.45712 3.11011 -11.0888 9.10827 -11.0888 19.9097 GPRESSAVG: 47580000 65.1856 10.227 8.10497 12.3254 3.15605 -9.40608 7.68125 -12.6083 18.9041 TIMING: 47580000 CPU: 57452.9, 0.00901636/step Wall: 57452.9, 0.00901636/step, 6.061 hours remaining, 3763.128906 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: 47580000 1857.0814 10247.1067 6798.0099 77.9665 -67947.9853 -410.4788 0.0000 0.0000 22101.1878 -27277.1118 312.3230 -49378.2996 -27102.0830 311.1226 337.8046 360.0259 311747.6157 29.3104 29.0819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47580000 PRESSURE: 47580500 -242.443 -196.973 101.865 -196.973 324.841 124.782 101.865 124.782 -129.19 GPRESSURE: 47580500 -158.145 -76.1751 141.034 -319.187 272.318 214.968 104.393 165.585 -195.36 PRESSAVG: 47580500 51.0612 -13.729 22.6845 -13.729 11.6888 -58.2614 22.6845 -58.2614 -25.5485 GPRESSAVG: 47580500 50.8765 -12.1677 24.51 -13.0304 10.405 -58.4583 22.9048 -57.9816 -24.7421 TIMING: 47580500 CPU: 57457.3, 0.00887621/step Wall: 57457.3, 0.00887621/step, 5.96555 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47580500 1884.0297 10376.4739 6815.3018 79.9462 -67826.1825 -451.9405 0.0000 0.0000 22058.3892 -27063.9822 311.7182 -49122.3714 -26902.2902 311.5334 -15.5972 -27.0624 312726.2941 12.4005 12.1798 PRESSURE: 47581000 235 -243.667 -253.515 -243.667 -495.858 -118.522 -253.515 -118.522 346.118 GPRESSURE: 47581000 324.769 -191.799 -219.307 -245.733 -452.658 -83.3436 -107.059 -49.214 287.356 PRESSAVG: 47581000 -2.21012 -19.0792 13.3773 -19.0792 -14.8411 -37.3667 13.3773 -37.3667 -12.0877 GPRESSAVG: 47581000 -2.74999 -20.8063 14.0666 -19.6685 -16.9042 -38.2895 13.7002 -39.389 -10.1366 TIMING: 47581000 CPU: 57461.7, 0.00890245/step Wall: 57461.7, 0.00890245/step, 5.98195 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47581000 1857.8765 10203.3861 6784.7212 77.4111 -67684.1097 -606.4393 0.0000 0.0000 21920.7328 -27446.4213 309.7729 -49367.1541 -27265.8963 309.3588 28.4202 53.1557 312910.8729 -9.7130 -9.9303 LDB: ============= START OF LOAD BALANCING ============== 57466.4 LDB: ============== END OF LOAD BALANCING =============== 57466.4 LDB: =============== DONE WITH MIGRATION ================ 57466.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57466.7 LDB: Largest compute 2471 load 0.038134 is 12.7% of average load 0.299603 LDB: Average compute 0.011316 is 3.8% of average load 0.299603 LDB: TIME 57466.7 LOAD: AVG 0.299603 MAX 0.318887 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57466.7 LOAD: AVG 0.299603 MAX 0.318887 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57466.7 LOAD: AVG 0.299603 MAX 0.316784 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57466.7 LDB: =============== DONE WITH MIGRATION ================ 57466.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47581500 -359.817 21.9521 530.236 21.9521 -66.1513 -302.323 530.236 -302.323 190.078 GPRESSURE: 47581500 -358.246 118.067 450.644 35.7801 -38.2268 -169.016 373.91 -363.12 144.14 PRESSAVG: 47581500 45.9832 -2.40906 -30.913 -2.40906 -6.1759 -41.155 -30.913 -41.155 -14.6575 GPRESSAVG: 47581500 45.1812 -1.56626 -29.2621 -2.98591 -8.27782 -41.892 -30.1854 -38.8242 -14.76 TIMING: 47581500 CPU: 57466.2, 0.00893424/step Wall: 57466.2, 0.00893424/step, 6.00207 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47581500 1866.6238 10373.8774 6824.3114 84.7665 -67856.5053 -507.7248 0.0000 0.0000 21963.9852 -27250.6658 310.3842 -49214.6510 -27082.0193 310.0382 -78.6302 -84.1110 311517.9056 8.3833 7.3811 PRESSURE: 47582000 -259.866 94.7601 126.066 94.7601 200.685 -220.344 126.066 -220.344 -184.553 GPRESSURE: 47582000 -138.239 76.9295 133.841 -177.642 106.421 -49.9194 102.079 -193.997 -158.261 PRESSAVG: 47582000 35.6619 34.0596 16.8358 34.0596 12.7815 32.4978 16.8358 32.4978 -28.8699 GPRESSAVG: 47582000 35.6374 33.5908 16.8232 32.2376 15.1517 33.1851 14.4158 32.4923 -29.5945 TIMING: 47582000 CPU: 57470.7, 0.00887087/step Wall: 57470.7, 0.00887087/step, 5.95827 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47582000 1890.4955 10367.8168 6825.9827 83.7205 -67921.1499 -415.6453 0.0000 0.0000 21942.4324 -27226.3473 310.0796 -49168.7797 -27059.8996 310.7898 -81.2445 -63.3595 311660.7460 6.5245 7.0649 PRESSURE: 47582500 -453.769 57.6182 -291.092 57.6182 -188.186 -52.4841 -291.092 -52.4841 -641.561 GPRESSURE: 47582500 -318.195 144.195 -266.392 134.062 -393.944 -5.88239 -296.653 -37.6359 -519.454 PRESSAVG: 47582500 9.01923 -5.92354 -56.4906 -5.92354 -3.78878 -32.9277 -56.4906 -32.9277 9.19903 GPRESSAVG: 47582500 8.22938 -6.95996 -58.0347 -3.3109 -3.94361 -32.8652 -55.7014 -34.4843 9.83348 TIMING: 47582500 CPU: 57475.1, 0.00888879/step Wall: 57475.1, 0.00888879/step, 5.96907 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47582500 1914.1500 10339.3538 6818.7469 80.1780 -67519.1910 -565.4482 0.0000 0.0000 22019.1249 -26913.0856 311.1634 -48932.2105 -26752.2957 310.4690 -427.8387 -410.5309 312841.6096 4.8098 4.7064 LDB: ============= START OF LOAD BALANCING ============== 57480.6 LDB: ============== END OF LOAD BALANCING =============== 57480.6 LDB: =============== DONE WITH MIGRATION ================ 57480.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57481 LDB: Largest compute 2478 load 0.041240 is 13.7% of average load 0.300672 LDB: Average compute 0.011359 is 3.8% of average load 0.300672 LDB: TIME 57481 LOAD: AVG 0.300672 MAX 0.323254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57481 LOAD: AVG 0.300672 MAX 0.323254 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57481 LOAD: AVG 0.300672 MAX 0.318656 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57481 LDB: =============== DONE WITH MIGRATION ================ 57481 Info: useSync: 1 useProxySync: 0 PRESSURE: 47583000 206.924 139.554 13.9217 139.554 523.366 -274.081 13.9217 -274.081 201.884 GPRESSURE: 47583000 296.333 147.444 -86.6439 179.961 459.661 -248.501 35.6244 -292.019 293.595 PRESSAVG: 47583000 5.88166 -42.5118 26.5675 -42.5118 -49.826 -62.3943 26.5675 -62.3943 -5.12024 GPRESSAVG: 47583000 6.6985 -41.7617 26.3237 -45.1072 -50.8097 -62.6765 25.6008 -61.8163 -4.43585 TIMING: 47583000 CPU: 57479.6, 0.00896821/step Wall: 57479.6, 0.00896821/step, 6.02116 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47583000 1880.4987 10318.4358 6830.8547 73.3479 -67709.0231 -482.3459 0.0000 0.0000 21924.2122 -27164.0196 309.8221 -49088.2319 -26991.4631 310.6940 310.7248 349.8629 311303.8755 -16.3548 -16.1824 PRESSURE: 47583500 -269.857 -63.8055 -85.6033 -63.8055 603.888 -247.255 -85.6033 -247.255 121.258 GPRESSURE: 47583500 -91.411 156.15 12.3672 -160.601 538.831 -132.163 -77.1917 -12.0614 73.6885 PRESSAVG: 47583500 -14.7003 12.5618 -1.75981 12.5618 41.5127 -31.1249 -1.75981 -31.1249 21.0256 GPRESSAVG: 47583500 -13.5709 12.5991 -0.790141 12.2699 39.388 -32.2688 -1.43001 -28.9802 23.5614 TIMING: 47583500 CPU: 57484, 0.00890358/step Wall: 57484, 0.00890358/step, 5.97653 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47583500 1855.6754 10271.8233 6822.7733 66.4744 -67564.8585 -530.1349 0.0000 0.0000 22060.8593 -27017.3876 311.7531 -49078.2469 -26849.8226 310.7700 151.7630 173.7028 312181.8674 15.9460 16.4595 PRESSURE: 47584000 174.082 -127.001 278.778 -127.001 99.4562 166.784 278.778 166.784 -10.2342 GPRESSURE: 47584000 243.295 -178.963 197.06 -224.59 50.1399 49.7092 203.564 51.9501 34.9747 PRESSAVG: 47584000 -54.4429 24.5775 -40.7595 24.5775 13.4743 24.3511 -40.7595 24.3511 -22.0276 GPRESSAVG: 47584000 -54.9407 25.5297 -40.223 26.6972 14.544 22.6522 -42.5432 25.8645 -23.4616 TIMING: 47584000 CPU: 57488.5, 0.00887032/step Wall: 57488.5, 0.00887032/step, 5.95297 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47584000 1846.4580 10366.0341 6810.9125 91.8999 -67461.5483 -723.2708 0.0000 0.0000 22118.2775 -26951.2371 312.5645 -49069.5146 -26787.3420 309.9737 87.7680 109.4700 312376.0859 -20.9987 -21.2861 PRESSURE: 47584500 -256.972 -279.936 -162.037 -279.936 -248.262 122.597 -162.037 122.597 -21.1911 GPRESSURE: 47584500 -1.74298 -498.859 -287.409 -101.885 -213.276 180.066 -302.656 113.565 -176.969 PRESSAVG: 47584500 -58.9449 4.61193 -13.8154 4.61193 41.9987 -10.031 -13.8154 -10.031 6.45766 GPRESSAVG: 47584500 -58.0519 4.59886 -11.7888 2.43961 41.4112 -9.13085 -12.5163 -10.8441 5.47797 TIMING: 47584500 CPU: 57493, 0.00897047/step Wall: 57493, 0.00897047/step, 6.01893 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47584500 1886.6852 10363.2962 6893.8273 80.1441 -67272.3137 -757.3222 0.0000 0.0000 22197.4348 -26608.2482 313.6832 -48805.6831 -26434.7927 312.0516 -175.4749 -130.6628 312211.1622 -3.4962 -3.7209 LDB: ============= START OF LOAD BALANCING ============== 57494.9 LDB: ============== END OF LOAD BALANCING =============== 57494.9 LDB: =============== DONE WITH MIGRATION ================ 57494.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57495.3 LDB: Largest compute 114 load 0.038662 is 12.9% of average load 0.299872 LDB: Average compute 0.011330 is 3.8% of average load 0.299872 LDB: TIME 57495.3 LOAD: AVG 0.299872 MAX 0.323502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57495.3 LOAD: AVG 0.299872 MAX 0.323502 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57495.3 LOAD: AVG 0.299872 MAX 0.317295 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57495.3 LDB: =============== DONE WITH MIGRATION ================ 57495.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47585000 WRITING COORDINATES TO RESTART FILE AT STEP 47585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47585000 -513.255 5.42073 -173.113 5.42073 -310.108 112.034 -173.113 112.034 -858.658 GPRESSURE: 47585000 -500.975 56.7895 -202.514 23.8807 -258.849 63.6613 -210.913 209.768 -883.455 PRESSAVG: 47585000 -5.80039 -49.7161 -9.93288 -49.7161 39.067 -81.8193 -9.93288 -81.8193 8.53032 GPRESSAVG: 47585000 -6.50255 -50.3286 -11.4839 -49.2148 39.7607 -81.7826 -11.1009 -82.2911 8.60529 TIMING: 47585000 CPU: 57497.5, 0.00902667/step Wall: 57497.5, 0.00902667/step, 6.05539 hours remaining, 3763.128906 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: 47585000 1888.6379 10343.3336 6829.4833 78.1605 -67587.8273 -757.0770 0.0000 0.0000 21944.4831 -27260.8060 310.1086 -49205.2891 -27081.0886 311.3862 -560.6740 -547.7597 311840.7646 13.9323 13.9545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47585000 PRESSURE: 47585500 -176.645 164.577 -268.87 164.577 -292.509 -139.573 -268.87 -139.573 -81.0684 GPRESSURE: 47585500 -152.474 142.089 -189.906 -28.9756 -264.952 -85.8924 -382.735 12.339 -1.01189 PRESSAVG: 47585500 25.5477 -28.0833 16.4985 -28.0833 37.5218 -78.8378 16.4985 -78.8378 16.5721 GPRESSAVG: 47585500 26.608 -28.2621 16.1341 -27.1678 35.9456 -80.9027 14.1627 -76.399 15.0613 TIMING: 47585500 CPU: 57501.9, 0.00894976/step Wall: 57501.9, 0.00894976/step, 6.00255 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47585500 1924.0546 10358.9452 6829.5011 93.7877 -67466.8721 -877.0920 0.0000 0.0000 21906.2792 -27231.3963 309.5687 -49137.6755 -27066.1814 310.2883 -183.4075 -139.4793 310660.1945 26.5472 25.8716 PRESSURE: 47586000 -259.428 45.6186 -330.267 45.6186 -329.208 -18.7973 -330.267 -18.7973 -327.915 GPRESSURE: 47586000 -273.155 131.666 -244.803 43.6264 -268.166 11.2149 -248.107 24.2468 -313.221 PRESSAVG: 47586000 -21.8727 41.6746 0.582142 41.6746 31.4183 -51.9883 0.582142 -51.9883 -6.46034 GPRESSAVG: 47586000 -19.8814 44.2948 0.727894 43.0451 30.5051 -53.7132 0.519853 -52.3504 -7.07068 TIMING: 47586000 CPU: 57506.4, 0.00889237/step Wall: 57506.4, 0.00889237/step, 5.96283 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47586000 1933.3541 10303.5186 6849.5083 65.5072 -67482.5309 -628.5293 0.0000 0.0000 21942.8239 -27016.3481 310.0851 -48959.1720 -26845.7379 311.4030 -305.5170 -284.8475 311603.1686 1.0284 1.1843 LDB: ============= START OF LOAD BALANCING ============== 57509.2 LDB: ============== END OF LOAD BALANCING =============== 57509.2 LDB: =============== DONE WITH MIGRATION ================ 57509.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57509.6 LDB: Largest compute 112 load 0.038059 is 12.7% of average load 0.299142 LDB: Average compute 0.011335 is 3.8% of average load 0.299142 LDB: TIME 57509.6 LOAD: AVG 0.299142 MAX 0.332339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57509.6 LOAD: AVG 0.299142 MAX 0.332339 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57509.6 LOAD: AVG 0.299142 MAX 0.316723 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57509.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57509.6 PRESSURE: 47586500 106.189 -496.651 -52.8393 -496.651 -411.678 -75.8011 -52.8393 -75.8011 -431.844 GPRESSURE: 47586500 -167.709 -233.633 -86.7703 -478.52 -96.8747 -103.918 10.2515 -192.484 -400.03 PRESSAVG: 47586500 -3.13708 4.04072 16.1122 4.04072 1.93904 -41.7773 16.1122 -41.7773 7.84494 GPRESSAVG: 47586500 -4.06798 3.69907 14.1596 5.97398 1.83878 -40.446 15.3235 -44.1801 9.07651 TIMING: 47586500 CPU: 57510.9, 0.00894818/step Wall: 57510.9, 0.00894818/step, 5.99901 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47586500 1917.6231 10410.1224 6819.7319 80.0818 -67773.9176 -540.9885 0.0000 0.0000 21804.0127 -27283.3343 308.1235 -49087.3470 -27118.1151 309.0685 -245.7776 -221.5379 311962.2133 2.2156 2.2824 PRESSURE: 47587000 374.689 113.497 -84.3262 113.497 -884.791 -261.792 -84.3262 -261.792 -376.871 GPRESSURE: 47587000 330.79 93.458 -121.039 167.772 -726.517 -236.156 -3.59202 35.6936 -423.474 PRESSAVG: 47587000 -4.07686 -19.8672 -37.7644 -19.8672 -34.6534 31.8104 -37.7644 31.8104 -4.75921 GPRESSAVG: 47587000 -6.64775 -20.1598 -35.0447 -19.8167 -34.6712 30.4928 -37.668 35.0303 -4.05722 TIMING: 47587000 CPU: 57515.3, 0.0089609/step Wall: 57515.3, 0.00896089/step, 6.00629 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47587000 1856.4969 10367.4108 6827.9078 87.5914 -67320.6643 -788.2355 0.0000 0.0000 21999.8675 -26969.6256 310.8912 -48969.4930 -26792.3243 310.1395 -295.6577 -273.0669 312555.5768 -14.4965 -15.1254 PRESSURE: 47587500 154.251 140.462 -278.315 140.462 96.944 -401.073 -278.315 -401.073 47.1425 GPRESSURE: 47587500 187.679 145.938 -320.772 37.8043 57.8081 -344.179 -247.489 -293.837 117.588 PRESSAVG: 47587500 66.1131 39.2255 8.34929 39.2255 -61.1632 8.40052 8.34929 8.40052 -4.28187 GPRESSAVG: 47587500 65.2974 40.0952 8.67325 37.8492 -61.7937 6.83053 6.62518 7.01875 -4.26479 TIMING: 47587500 CPU: 57519.9, 0.00903989/step Wall: 57519.9, 0.00903989/step, 6.05798 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47587500 1871.5481 10514.2805 6860.1068 90.4716 -67482.3975 -634.8686 0.0000 0.0000 21873.9306 -26906.9285 309.1116 -48780.8591 -26738.5737 311.1608 99.4459 121.0248 311725.4514 0.2227 -0.2537 LDB: ============= START OF LOAD BALANCING ============== 57523.6 LDB: ============== END OF LOAD BALANCING =============== 57523.6 LDB: =============== DONE WITH MIGRATION ================ 57523.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57523.9 LDB: Largest compute 2864 load 0.039465 is 13.2% of average load 0.299828 LDB: Average compute 0.011345 is 3.8% of average load 0.299828 LDB: TIME 57524 LOAD: AVG 0.299828 MAX 0.323119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57524 LOAD: AVG 0.299828 MAX 0.323119 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57524 LOAD: AVG 0.299828 MAX 0.3176 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57524 LDB: =============== DONE WITH MIGRATION ================ 57524 Info: useSync: 1 useProxySync: 0 PRESSURE: 47588000 -254.069 187.104 117.901 187.104 188.839 24.1167 117.901 24.1167 -641.875 GPRESSURE: 47588000 -149.597 160.109 60.1421 158.873 92.863 -40.9807 71.5914 110.856 -572.475 PRESSAVG: 47588000 12.5804 54.4108 14.3924 54.4108 29.5255 52.6981 14.3924 52.6981 -48.52 GPRESSAVG: 47588000 14.1453 54.6335 11.1593 50.1006 28.4297 53.5573 13.8754 55.4268 -49.47 TIMING: 47588000 CPU: 57524.3, 0.00894351/step Wall: 57524.3, 0.00894351/step, 5.99215 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47588000 1867.1415 10415.1027 6803.3120 70.3698 -67543.0836 -560.4905 0.0000 0.0000 22116.9237 -26830.7243 312.5454 -48947.6480 -26653.0766 312.0085 -235.7021 -209.7362 313168.7723 -2.1380 -2.2983 PRESSURE: 47588500 -339.728 368.553 -329.853 368.553 153.449 351.978 -329.853 351.978 339.03 GPRESSURE: 47588500 -320.1 321.779 -157.178 225.418 179.849 180.541 -141.603 438.265 302.325 PRESSAVG: 47588500 -41.01 -3.28225 44.4088 -3.28225 -13.4045 -28.2754 44.4088 -28.2754 18.2334 GPRESSAVG: 47588500 -41.1228 -5.30262 45.2741 -0.66573 -15.2793 -27.8484 45.4308 -28.6869 16.5293 TIMING: 47588500 CPU: 57528.8, 0.00891156/step Wall: 57528.8, 0.00891156/step, 5.9695 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47588500 1838.8237 10272.0750 6838.1426 92.4550 -67328.0859 -840.3052 0.0000 0.0000 21998.4509 -27128.4441 310.8712 -49126.8950 -26939.6488 310.6185 50.9170 54.0245 311549.3704 -12.0604 -13.2909 PRESSURE: 47589000 359.63 -89.3829 154.537 -89.3829 42.6691 163.844 154.537 163.844 463.452 GPRESSURE: 47589000 440.396 -177.248 75.9638 -190.059 13.4424 -3.36741 172.478 293.899 502.514 PRESSAVG: 47589000 11.1588 -26.9609 0.797327 -26.9609 -61.713 6.74927 0.797327 6.74927 12.0734 GPRESSAVG: 47589000 11.9125 -27.2983 1.68218 -27.1649 -62.6143 6.6204 0.372133 8.16123 11.9656 TIMING: 47589000 CPU: 57533.3, 0.00894899/step Wall: 57533.3, 0.00894899/step, 5.99334 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47589000 1910.7962 10434.4953 6858.1509 82.5559 -67616.3776 -550.1447 0.0000 0.0000 22053.1827 -26827.3412 311.6447 -48880.5239 -26658.5185 310.7343 288.5838 318.7841 310290.0687 -12.8269 -12.9121 LDB: ============= START OF LOAD BALANCING ============== 57537.9 LDB: ============== END OF LOAD BALANCING =============== 57537.9 LDB: =============== DONE WITH MIGRATION ================ 57537.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57538.2 LDB: Largest compute 280 load 0.042052 is 14.0% of average load 0.299821 LDB: Average compute 0.011324 is 3.8% of average load 0.299821 LDB: TIME 57538.2 LOAD: AVG 0.299821 MAX 0.321873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57538.2 LOAD: AVG 0.299821 MAX 0.321873 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57538.2 LOAD: AVG 0.299821 MAX 0.317774 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57538.2 LDB: =============== DONE WITH MIGRATION ================ 57538.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47589500 776.106 137.578 -116.748 137.578 378.048 69.6044 -116.748 69.6044 -267.849 GPRESSURE: 47589500 854.631 65.2081 15.8556 55.6917 400.417 181.058 -96.5786 -90.3356 -226.838 PRESSAVG: 47589500 106.353 85.5946 -18.1404 85.5946 -66.0063 -21.7947 -18.1404 -21.7947 -44.1096 GPRESSAVG: 47589500 106.974 85.441 -18.317 87.0126 -64.6652 -21.6559 -19.5943 -21.9422 -42.169 TIMING: 47589500 CPU: 57537.7, 0.00892228/step Wall: 57537.7, 0.00892228/step, 5.97421 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47589500 1915.4122 10353.4705 6834.2824 92.2383 -67712.6522 -651.7074 0.0000 0.0000 22010.7081 -27158.2482 311.0444 -49168.9563 -26981.2975 310.5769 295.4349 342.7365 311751.0079 -1.2543 0.0465 WRITING COORDINATES TO DCD FILE AT STEP 47590000 WRITING COORDINATES TO RESTART FILE AT STEP 47590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47590000 191.865 158.433 -176.942 158.433 -93.4533 338.446 -176.942 338.446 21.8652 GPRESSURE: 47590000 62.3665 266.853 -114.112 278.678 -89.995 291.41 -147.303 608.593 169.984 PRESSAVG: 47590000 -4.61818 31.6743 30.6327 31.6743 8.3544 -18.2541 30.6327 -18.2541 -2.37816 GPRESSAVG: 47590000 -7.88998 30.9107 30.3321 31.0887 9.31571 -19.0529 29.5395 -16.9246 -3.55824 TIMING: 47590000 CPU: 57542.2, 0.00902536/step Wall: 57542.2, 0.00902536/step, 6.04198 hours remaining, 3763.128906 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: 47590000 1921.1230 10363.2529 6837.2762 84.6003 -67721.8479 -645.2786 0.0000 0.0000 22022.7373 -27138.1367 311.2144 -49160.8741 -26968.1151 310.8604 40.0923 47.4520 310983.4112 0.4527 -0.7108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47590000 PRESSURE: 47590500 -60.5659 49.7875 -27.3399 49.7875 522.413 -28.9435 -27.3399 -28.9435 170.425 GPRESSURE: 47590500 34.5511 -7.50439 -121.151 52.0098 422.152 -7.18168 19.5313 25.9571 225.829 PRESSAVG: 47590500 -32.6698 32.6827 32.8542 32.6827 22.9454 -3.38863 32.8542 -3.38863 8.90513 GPRESSAVG: 47590500 -31.718 32.0003 31.3949 34.1577 22.5596 -1.63272 34.3062 -1.43377 8.44164 TIMING: 47590500 CPU: 57546.7, 0.00892358/step Wall: 57546.7, 0.00892358/step, 5.9726 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47590500 1831.4333 10256.2611 6831.2590 74.2577 -67435.5125 -817.5156 0.0000 0.0000 21893.4226 -27366.3943 309.3870 -49259.8170 -27194.4583 310.2919 210.7574 227.5107 310653.5197 -0.2731 -0.2389 LDB: ============= START OF LOAD BALANCING ============== 57552.2 LDB: ============== END OF LOAD BALANCING =============== 57552.2 LDB: =============== DONE WITH MIGRATION ================ 57552.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57552.6 LDB: Largest compute 280 load 0.041758 is 13.9% of average load 0.300713 LDB: Average compute 0.011352 is 3.8% of average load 0.300713 LDB: TIME 57552.6 LOAD: AVG 0.300713 MAX 0.324429 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57552.6 LOAD: AVG 0.300713 MAX 0.324429 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57552.6 LOAD: AVG 0.300713 MAX 0.318585 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57552.6 LDB: =============== DONE WITH MIGRATION ================ 57552.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47591000 79.1627 0.739554 143.413 0.739554 -246.768 102.107 143.413 102.107 -488.901 GPRESSURE: 47591000 52.2636 -0.986417 53.4535 -65.7905 -251.358 12.8595 174.04 -293.326 -401.249 PRESSAVG: 47591000 56.1482 -18.5169 20.4562 -18.5169 -56.1296 60.6055 20.4562 60.6055 7.46919 GPRESSAVG: 47591000 56.3669 -19.0428 23.348 -17.7262 -55.9478 59.5787 20.8002 58.8055 9.9465 TIMING: 47591000 CPU: 57551.2, 0.00897916/step Wall: 57551.2, 0.00897916/step, 6.00855 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47591000 1882.1996 10267.2313 6823.5918 92.7555 -67527.8405 -802.3605 0.0000 0.0000 22099.9656 -27164.4572 312.3058 -49264.4228 -26985.4135 310.1803 -218.8355 -200.1143 311673.6683 2.4959 3.4552 PRESSURE: 47591500 274.901 -307.757 198.935 -307.757 -315.423 449.556 198.935 449.556 -247.324 GPRESSURE: 47591500 332.853 -409.576 43.978 -260.511 -320.382 360.71 61.262 346.012 -227.116 PRESSAVG: 47591500 35.3819 -20.6362 -31.9704 -20.6362 -57.668 72.2615 -31.9704 72.2615 -35.7884 GPRESSAVG: 47591500 36.3527 -19.2121 -33.2102 -19.1519 -60.2616 71.6088 -33.9268 72.3146 -34.2369 TIMING: 47591500 CPU: 57555.6, 0.00891239/step Wall: 57555.6, 0.00891239/step, 5.96264 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47591500 1847.4266 10382.0333 6882.8898 92.8393 -67547.7964 -715.7741 0.0000 0.0000 21946.5415 -27111.8400 310.1377 -49058.3814 -26946.6285 310.6426 -95.9485 -71.5481 311576.9109 -19.3582 -19.3819 PRESSURE: 47592000 134.575 258.637 -151.194 258.637 -279.739 -50.2605 -151.194 -50.2605 -704.451 GPRESSURE: 47592000 132.625 144.792 -194.856 364.694 -185.382 -25.2584 -94.5369 -141.176 -702.411 PRESSAVG: 47592000 78.219 53.0731 12.6599 53.0731 -59.5843 14.8853 12.6599 14.8853 -10.8533 GPRESSAVG: 47592000 77.5867 52.3626 14.2668 51.0398 -59.5013 13.9055 12.9774 14.8356 -11.5575 TIMING: 47592000 CPU: 57560.1, 0.00889791/step Wall: 57560.1, 0.00889792/step, 5.95172 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47592000 1869.9078 10320.1651 6792.2357 74.7884 -67532.8008 -805.8066 0.0000 0.0000 22112.7427 -27168.7676 312.4863 -49281.5103 -26996.8496 310.8299 -283.2050 -251.7227 311633.8362 2.5938 2.1760 PRESSURE: 47592500 -682.872 61.7231 123.798 61.7231 -22.4335 -409.157 123.798 -409.157 -354.923 GPRESSURE: 47592500 -424.908 45.275 219.423 179.686 -228.51 -322.771 95.5155 -303.234 -353.543 PRESSAVG: 47592500 89.5761 15.987 32.1492 15.987 -58.0822 76.883 32.1492 76.883 10.8407 GPRESSAVG: 47592500 90.9937 16.2973 30.4885 15.8583 -58.7633 75.8006 32.7677 77.0217 9.80371 TIMING: 47592500 CPU: 57564.6, 0.00893586/step Wall: 57564.6, 0.00893586/step, 5.97586 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47592500 1929.6786 10411.2391 6827.6055 86.8870 -67778.5167 -677.9709 0.0000 0.0000 21912.3550 -27288.7223 309.6546 -49201.0773 -27112.2201 309.9448 -353.4094 -335.6536 310841.1418 14.1115 14.0114 LDB: ============= START OF LOAD BALANCING ============== 57566.5 LDB: ============== END OF LOAD BALANCING =============== 57566.5 LDB: =============== DONE WITH MIGRATION ================ 57566.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57566.9 LDB: Largest compute 280 load 0.041585 is 13.8% of average load 0.301483 LDB: Average compute 0.011385 is 3.8% of average load 0.301483 LDB: TIME 57566.9 LOAD: AVG 0.301483 MAX 0.32624 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57566.9 LOAD: AVG 0.301483 MAX 0.32624 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57566.9 LOAD: AVG 0.301483 MAX 0.319261 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57566.9 LDB: =============== DONE WITH MIGRATION ================ 57566.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47593000 580.029 -153.868 5.78142 -153.868 -182.601 -259.205 5.78142 -259.205 -471.955 GPRESSURE: 47593000 722.512 -145.772 -45.904 -242.179 -173.389 -349.07 -54.6735 -280.041 -536.659 PRESSAVG: 47593000 66.7429 0.398801 -30.1879 0.398801 14.0078 -17.9598 -30.1879 -17.9598 22.0041 GPRESSAVG: 47593000 68.8585 1.3353 -27.6703 0.530722 13.0243 -15.5382 -29.8873 -20.3291 22.3074 TIMING: 47593000 CPU: 57569, 0.00889415/step Wall: 57569, 0.00889415/step, 5.94673 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47593000 1883.6157 10462.4798 6867.4878 80.7420 -67936.6350 -643.7329 0.0000 0.0000 22055.5384 -27230.5042 311.6779 -49286.0426 -27057.7452 311.1632 -24.8423 4.1549 310085.5194 34.2516 34.7300 PRESSURE: 47593500 262.199 -77.8146 -124.517 -77.8146 -147.721 -174.243 -124.517 -174.243 -393.581 GPRESSURE: 47593500 152.687 -117.373 -121.737 167.171 -136.922 -118.535 -408.227 -183.051 -295.802 PRESSAVG: 47593500 9.02673 32.0544 29.3621 32.0544 -9.86602 -64.9418 29.3621 -64.9418 -34.1424 GPRESSAVG: 47593500 9.08428 31.7762 28.9634 33.0234 -9.89575 -64.9617 30.0232 -63.2473 -33.3747 TIMING: 47593500 CPU: 57573.5, 0.00888657/step Wall: 57573.5, 0.00888657/step, 5.94043 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47593500 1863.6076 10531.8500 6837.8626 87.1971 -68036.4980 -654.4279 0.0000 0.0000 21995.5307 -27374.8779 310.8300 -49370.4086 -27209.8013 310.4977 -93.0344 -93.3458 311110.4029 -11.6606 -11.3954 PRESSURE: 47594000 -765.104 197.901 1.19839 197.901 -67.9227 9.57735 1.19839 9.57735 598.399 GPRESSURE: 47594000 -508.948 186.718 24.2956 162.876 -94.0445 -104.52 192.969 47.7369 421.422 PRESSAVG: 47594000 -29.7707 49.1892 -63.9307 49.1892 35.9559 37.6985 -63.9307 37.6985 -0.841151 GPRESSAVG: 47594000 -29.9408 51.2904 -62.4797 47.6997 35.2598 36.383 -62.6818 39.6218 -1.34377 TIMING: 47594000 CPU: 57577.9, 0.00891674/step Wall: 57577.9, 0.00891674/step, 5.95935 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47594000 1802.0771 10378.1557 6802.4230 89.4579 -67626.5928 -652.4716 0.0000 0.0000 21885.3316 -27321.6192 309.2727 -49206.9507 -27145.1678 310.1307 -78.2094 -60.5235 310720.0637 1.7814 1.3251 LDB: ============= START OF LOAD BALANCING ============== 57580.7 LDB: ============== END OF LOAD BALANCING =============== 57580.7 LDB: =============== DONE WITH MIGRATION ================ 57580.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57581.1 LDB: Largest compute 280 load 0.043850 is 14.6% of average load 0.300348 LDB: Average compute 0.011330 is 3.8% of average load 0.300348 LDB: TIME 57581.1 LOAD: AVG 0.300348 MAX 0.319344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57581.1 LOAD: AVG 0.300348 MAX 0.319344 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57581.1 LOAD: AVG 0.300348 MAX 0.317795 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57581.1 LDB: =============== DONE WITH MIGRATION ================ 57581.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47594500 -852.852 -118.245 -68.3963 -118.245 76.5826 315.953 -68.3963 315.953 -273.653 GPRESSURE: 47594500 -784.73 -202.042 -115.831 -223.666 -191.698 273.281 40.3013 242.618 -24.4081 PRESSAVG: 47594500 -79.5685 25.7945 -9.15101 25.7945 96.5122 64.9137 -9.15101 64.9137 -20.7433 GPRESSAVG: 47594500 -78.833 23.4012 -9.60251 28.6696 95.7267 66.607 -9.51863 63.1094 -20.6568 TIMING: 47594500 CPU: 57582.4, 0.00890518/step Wall: 57582.4, 0.00890518/step, 5.95039 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47594500 1884.6312 10402.7477 6810.2615 81.5593 -67927.7462 -513.9784 0.0000 0.0000 21922.4587 -27340.0661 309.7973 -49262.5248 -27168.9661 310.5830 -349.9740 -333.6121 311235.2185 -1.2665 -1.2543 WRITING COORDINATES TO DCD FILE AT STEP 47595000 WRITING COORDINATES TO RESTART FILE AT STEP 47595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47595000 -267.205 36.7281 3.32715 36.7281 20.7346 202.27 3.32715 202.27 435.538 GPRESSURE: 47595000 -92.7031 -109.428 96.6806 187.353 89.8206 180.45 -117.239 -8.25192 265.205 PRESSAVG: 47595000 19.7072 -24.8915 -16.5974 -24.8915 -41.703 27.866 -16.5974 27.866 9.08253 GPRESSAVG: 47595000 19.6653 -23.4461 -18.931 -24.3373 -42.3997 27.6009 -15.0535 26.5342 8.49503 TIMING: 47595000 CPU: 57586.9, 0.00906324/step Wall: 57586.9, 0.00906324/step, 6.05475 hours remaining, 3763.128906 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: 47595000 1811.2844 10420.7287 6791.7676 101.4911 -67787.1657 -665.9168 0.0000 0.0000 21968.6172 -27359.1936 310.4496 -49327.8108 -27186.5496 310.4796 63.0228 87.4408 308695.1842 -4.3044 -4.7465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47595000 PRESSURE: 47595500 202.691 312.065 234.487 312.065 820.4 436.909 234.487 436.909 580.787 GPRESSURE: 47595500 297.141 287.384 237.869 223.666 709.567 528.826 40.478 539.046 660.131 PRESSAVG: 47595500 43.352 -7.69701 21.2488 -7.69701 -87.8293 -20.1996 21.2488 -20.1996 -18.6686 GPRESSAVG: 47595500 46.2132 -7.30222 20.2917 -8.11113 -88.0359 -21.0282 21.5342 -19.6168 -19.199 TIMING: 47595500 CPU: 57591.3, 0.00888957/step Wall: 57591.3, 0.00888957/step, 5.93749 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47595500 1870.8307 10342.1215 6798.3893 91.4774 -67957.5609 -499.4361 0.0000 0.0000 22081.0255 -27273.1525 312.0381 -49354.1780 -27094.6565 309.9156 534.6260 555.6132 311272.5530 -21.0487 -20.3406 LDB: ============= START OF LOAD BALANCING ============== 57595.1 LDB: ============== END OF LOAD BALANCING =============== 57595.1 LDB: =============== DONE WITH MIGRATION ================ 57595.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57595.4 LDB: Largest compute 108 load 0.038033 is 12.6% of average load 0.300917 LDB: Average compute 0.011354 is 3.8% of average load 0.300917 LDB: TIME 57595.4 LOAD: AVG 0.300917 MAX 0.328183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57595.4 LOAD: AVG 0.300917 MAX 0.328183 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57595.4 LOAD: AVG 0.300917 MAX 0.318618 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57595.4 LDB: =============== DONE WITH MIGRATION ================ 57595.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47596000 -283.197 -223.087 -364.395 -223.087 338.955 21.9962 -364.395 21.9962 133.708 GPRESSURE: 47596000 -290.324 -166.284 -366.132 -200.907 325.888 212.301 -221.464 -116.327 176.544 PRESSAVG: 47596000 58.2031 -0.437662 -78.1251 -0.437662 -2.04429 15.2004 -78.1251 15.2004 -5.76475 GPRESSAVG: 47596000 58.5369 1.92532 -78.8804 1.22449 -2.34464 16.1664 -81.2078 15.3609 -4.0863 TIMING: 47596000 CPU: 57595.8, 0.00898273/step Wall: 57595.8, 0.00898273/step, 5.99847 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47596000 1875.2154 10423.5965 6844.3317 82.2195 -67735.3403 -629.1596 0.0000 0.0000 21918.7966 -27220.3402 309.7456 -49139.1369 -27048.1241 310.0936 63.1554 70.7026 310299.6172 16.7980 17.3687 PRESSURE: 47596500 -292.921 444.643 167.362 444.643 46.6464 107.773 167.362 107.773 489.122 GPRESSURE: 47596500 -71.2895 239.422 -75.3464 466.89 24.361 131.887 227.927 62.3144 322.521 PRESSAVG: 47596500 -10.4154 5.9629 61.7668 5.9629 31.6347 -31.3049 61.7668 -31.3049 -2.05625 GPRESSAVG: 47596500 -8.99951 7.36351 61.3305 8.17034 31.6397 -31.0603 63.8559 -29.7172 -3.13276 TIMING: 47596500 CPU: 57600.3, 0.00895999/step Wall: 57600.3, 0.00895999/step, 5.98204 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47596500 1899.4453 10379.2124 6842.1647 83.2109 -67723.1972 -496.4587 0.0000 0.0000 22039.8819 -26975.7406 311.4567 -49015.6225 -26797.1990 311.4610 80.9493 91.8642 310646.4103 6.3877 6.5025 PRESSURE: 47597000 38.4558 224.311 53.9189 224.311 -218.264 435.049 53.9189 435.049 -244.363 GPRESSURE: 47597000 195.235 347.441 48.4737 99.6914 -374.255 375.387 35.4327 409.427 -195.389 PRESSAVG: 47597000 37.7755 -30.3772 36.7979 -30.3772 -59.5719 22.4943 36.7979 22.4943 -9.26443 GPRESSAVG: 47597000 37.4036 -28.5922 38.496 -32.411 -60.5558 22.5757 37.1103 22.8628 -9.40393 TIMING: 47597000 CPU: 57604.8, 0.00888916/step Wall: 57604.8, 0.00888916/step, 5.93352 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47597000 1857.7637 10430.8775 6818.6111 91.2159 -67460.8214 -700.6428 0.0000 0.0000 22072.7944 -26890.2016 311.9218 -48962.9961 -26713.5276 312.4179 -141.3904 -124.8028 312002.5076 -10.3536 -10.8520 LDB: ============= START OF LOAD BALANCING ============== 57609.4 LDB: ============== END OF LOAD BALANCING =============== 57609.4 LDB: =============== DONE WITH MIGRATION ================ 57609.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57609.7 LDB: Largest compute 116 load 0.039096 is 13.0% of average load 0.300064 LDB: Average compute 0.011358 is 3.8% of average load 0.300064 LDB: TIME 57609.7 LOAD: AVG 0.300064 MAX 0.323019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57609.7 LOAD: AVG 0.300064 MAX 0.323019 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57609.7 LOAD: AVG 0.300064 MAX 0.317712 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57609.7 LDB: =============== DONE WITH MIGRATION ================ 57609.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47597500 247.966 -102.409 275.549 -102.409 -25.3347 79.9946 275.549 79.9946 314.644 GPRESSURE: 47597500 401.11 40.9619 194.385 -147.608 -13.4817 10.5119 152.208 -2.08892 175.039 PRESSAVG: 47597500 -2.07591 -2.07748 1.58685 -2.07748 -49.3549 -30.1402 1.58685 -30.1402 -0.924348 GPRESSAVG: 47597500 -1.8257 -0.687185 -1.14025 -0.14573 -49.1577 -30.7353 2.0765 -29.7758 -2.13687 TIMING: 47597500 CPU: 57609.2, 0.00892317/step Wall: 57609.2, 0.00892317/step, 5.95498 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47597500 1897.9777 10465.4949 6829.5850 93.6159 -67728.4215 -602.0324 0.0000 0.0000 21948.1899 -27095.5906 310.1610 -49043.7804 -26925.2695 311.8644 179.0918 187.5557 310095.4121 -17.4517 -17.7068 PRESSURE: 47598000 -325.907 -19.3594 -177.786 -19.3594 -955.169 190.025 -177.786 190.025 -124.98 GPRESSURE: 47598000 -167.535 98.2816 -122.57 -77.1048 -766.868 263.672 4.89043 176.218 -368.08 PRESSAVG: 47598000 22.249 41.4564 -6.69867 41.4564 -11.8268 9.49552 -6.69867 9.49552 11.8165 GPRESSAVG: 47598000 23.6162 40.5159 -7.16033 40.9589 -12.0635 8.98231 -8.00957 10.1609 12.8011 TIMING: 47598000 CPU: 57613.7, 0.00900105/step Wall: 57613.7, 0.00900105/step, 6.0057 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47598000 1889.0286 10382.4855 6818.5077 74.4355 -67510.3497 -815.3502 0.0000 0.0000 21988.6503 -27172.5923 310.7327 -49161.2426 -27001.0632 310.9924 -468.6853 -434.1609 310540.0864 7.4129 8.1179 PRESSURE: 47598500 -206.64 8.20294 -31.5576 8.20294 -96.5607 1.13312 -31.5576 1.13312 -819.835 GPRESSURE: 47598500 -287.912 7.86449 -168.817 -111.914 -18.8039 -43.8361 74.297 77.4828 -777.178 PRESSAVG: 47598500 -30.5897 33.8196 -1.2341 33.8196 45.6855 6.12427 -1.2341 6.12427 21.7704 GPRESSAVG: 47598500 -29.7888 34.8142 -0.192144 33.1329 44.0831 5.48148 1.04022 7.69 21.3066 TIMING: 47598500 CPU: 57618.2, 0.00891104/step Wall: 57618.2, 0.00891104/step, 5.9444 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47598500 1853.9738 10355.6768 6873.6444 84.6816 -67782.6015 -636.4200 0.0000 0.0000 22014.1786 -27236.8663 311.0935 -49251.0448 -27056.6386 310.5217 -374.3453 -361.2982 311611.4736 12.2887 11.8669 LDB: ============= START OF LOAD BALANCING ============== 57623.7 LDB: ============== END OF LOAD BALANCING =============== 57623.7 LDB: =============== DONE WITH MIGRATION ================ 57623.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57624.1 LDB: Largest compute 2481 load 0.039651 is 13.2% of average load 0.301325 LDB: Average compute 0.011333 is 3.8% of average load 0.301325 LDB: TIME 57624.1 LOAD: AVG 0.301325 MAX 0.331861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57624.1 LOAD: AVG 0.301325 MAX 0.331861 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57624.1 LOAD: AVG 0.301325 MAX 0.319034 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57624.1 LDB: =============== DONE WITH MIGRATION ================ 57624.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47599000 -33.8268 28.0311 261.602 28.0311 -250.994 -208.914 261.602 -208.914 10.7201 GPRESSURE: 47599000 -178.873 97.911 222.581 85.9926 -175.849 -269.9 274.057 -35.8003 166.821 PRESSAVG: 47599000 -33.9264 -6.01933 -65.9802 -6.01933 -13.1386 -17.9121 -65.9802 -17.9121 -12.1134 GPRESSAVG: 47599000 -35.0122 -7.05837 -65.112 -5.62609 -13.1766 -16.9581 -70.1873 -17.4605 -12.2587 TIMING: 47599000 CPU: 57622.7, 0.00897528/step Wall: 57622.7, 0.00897528/step, 5.98602 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47599000 1883.8571 10265.7941 6921.4838 94.6926 -67341.6939 -826.3582 0.0000 0.0000 21873.2947 -27128.9297 309.1026 -49002.2244 -26959.7025 310.0272 -91.3669 -62.6336 311519.8007 -19.7261 -20.1492 PRESSURE: 47599500 -386.698 -204.817 329.068 -204.817 -138.073 -366.578 329.068 -366.578 -686.809 GPRESSURE: 47599500 -380.375 -218.194 306.06 -118.184 -104.277 -460.823 124.935 -213.57 -730.981 PRESSAVG: 47599500 -7.27883 8.87799 20.2686 8.87799 20.8021 -15.4691 20.2686 -15.4691 5.54482 GPRESSAVG: 47599500 -7.7305 8.83188 18.0362 9.65229 21.4701 -16.1495 22.1053 -14.6695 5.85321 TIMING: 47599500 CPU: 57627.1, 0.00890773/step Wall: 57627.1, 0.00890773/step, 5.93972 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47599500 1894.8506 10263.1914 6858.1497 95.3171 -67492.9895 -835.4764 0.0000 0.0000 21896.4673 -27320.4898 309.4300 -49216.9571 -27146.0632 310.2884 -403.8600 -405.2112 311550.0911 6.3560 6.5309 WRITING COORDINATES TO DCD FILE AT STEP 47600000 WRITING COORDINATES TO RESTART FILE AT STEP 47600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47600000 -1036 78.305 32.7651 78.305 -300.551 478.158 32.7651 478.158 -568.536 GPRESSURE: 47600000 -884.499 -90.701 -17.7981 48.1373 -219.684 435.072 175.585 388.439 -729.412 PRESSAVG: 47600000 3.14637 36.4033 -26.3905 36.4033 4.55052 -11.1437 -26.3905 -11.1437 -3.54229 GPRESSAVG: 47600000 3.53883 35.4307 -26.0696 35.2106 4.42894 -10.0169 -24.5285 -9.33881 -5.46054 TIMING: 47600000 CPU: 57631.6, 0.00901225/step Wall: 57631.6, 0.00901225/step, 6.00817 hours remaining, 3763.128906 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: 47600000 1903.6316 10320.1708 6827.9301 90.4189 -67388.9778 -782.0351 0.0000 0.0000 21940.1785 -27088.6831 310.0477 -49028.8615 -26921.8934 309.9075 -635.0280 -611.1985 311295.8556 1.3849 0.8357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47600000 PRESSURE: 47600500 -378.128 -100.909 400.491 -100.909 -1050.53 -45.4551 400.491 -45.4551 -611.717 GPRESSURE: 47600500 -400.329 -198.756 311.181 119.196 -899.841 -40.943 159.26 49.2065 -606.495 PRESSAVG: 47600500 -32.22 18.8167 -22.1571 18.8167 48.5656 30.1177 -22.1571 30.1177 -22.2382 GPRESSAVG: 47600500 -33.3774 17.3838 -23.1943 22.0416 46.9345 29.9653 -21.6196 30.6226 -20.3793 TIMING: 47600500 CPU: 57636.1, 0.00888014/step Wall: 57636.1, 0.00888014/step, 5.91886 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47600500 1855.9098 10309.6239 6912.0029 87.4797 -67569.8555 -661.6793 0.0000 0.0000 21974.5404 -27091.9780 310.5333 -49066.5184 -26929.9962 310.6086 -680.1264 -635.5549 311546.8225 -1.9642 -2.2741 LDB: ============= START OF LOAD BALANCING ============== 57638 LDB: ============== END OF LOAD BALANCING =============== 57638 LDB: =============== DONE WITH MIGRATION ================ 57638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57638.4 LDB: Largest compute 280 load 0.043375 is 14.4% of average load 0.300728 LDB: Average compute 0.011367 is 3.8% of average load 0.300728 LDB: TIME 57638.4 LOAD: AVG 0.300728 MAX 0.321563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57638.4 LOAD: AVG 0.300728 MAX 0.321563 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57638.4 LOAD: AVG 0.300728 MAX 0.317246 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57638.4 LDB: =============== DONE WITH MIGRATION ================ 57638.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47601000 -153.381 9.21164 -2.96317 9.21164 30.3397 164.358 -2.96317 164.358 77.2051 GPRESSURE: 47601000 -249.201 20.3752 -14.7863 97.804 18.1773 -65.9399 41.4208 283.997 226.11 PRESSAVG: 47601000 22.7498 33.7271 8.78969 33.7271 -63.964 -0.729244 8.78969 -0.729244 -4.22274 GPRESSAVG: 47601000 22.0051 34.2139 10.4616 31.3611 -64.2047 -3.25753 7.04375 -1.71227 -5.26809 TIMING: 47601000 CPU: 57640.5, 0.00895642/step Wall: 57640.5, 0.00895642/step, 5.96846 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47601000 1925.2670 10344.9688 6843.5275 86.6519 -67654.3646 -663.6951 0.0000 0.0000 22008.1691 -27109.4754 311.0086 -49117.6445 -26945.4720 310.3067 -15.2786 -1.6378 311262.0229 -15.1457 -15.8226 PRESSURE: 47601500 147.47 -101.792 -115.287 -101.792 -5.21071 191.569 -115.287 191.569 -393.769 GPRESSURE: 47601500 70.6769 144.807 -76.4659 -99.3295 154.93 196.447 -21.7482 150.679 -455.527 PRESSAVG: 47601500 -24.707 27.0458 21.0939 27.0458 16.1541 -18.6848 21.0939 -18.6848 2.85468 GPRESSAVG: 47601500 -23.5382 27.8651 21.116 29.0129 17.7663 -18.0891 21.2758 -17.0593 1.18532 TIMING: 47601500 CPU: 57645, 0.00886814/step Wall: 57645, 0.00886814/step, 5.9084 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47601500 1848.6769 10302.5083 6846.9159 89.1743 -67846.1415 -480.9129 0.0000 0.0000 22102.3461 -27137.4330 312.3394 -49239.7791 -26963.2317 310.5060 -83.8367 -76.6398 311317.3318 -1.8994 -1.5289 PRESSURE: 47602000 -293.099 -540.762 258.881 -540.762 -607.576 -38.1953 258.881 -38.1953 -42.1519 GPRESSURE: 47602000 -267.862 -381.707 196.932 -699.604 -544.388 1.5591 64.581 60.1803 -85.8067 PRESSAVG: 47602000 28.8947 -45.7625 -14.3036 -45.7625 -46.1107 20.1397 -14.3036 20.1397 1.24058 GPRESSAVG: 47602000 29.3954 -44.8257 -14.9713 -47.6233 -47.9035 20.289 -16.4438 20.0061 1.74871 TIMING: 47602000 CPU: 57649.4, 0.00889262/step Wall: 57649.4, 0.00889262/step, 5.92347 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47602000 1899.6902 10411.4499 6852.6099 86.9694 -67519.6683 -702.8629 0.0000 0.0000 22003.9125 -26967.8994 310.9484 -48971.8119 -26790.6196 311.4416 -314.2757 -299.3523 313264.1855 -5.3251 -5.5865 LDB: ============= START OF LOAD BALANCING ============== 57652.3 LDB: ============== END OF LOAD BALANCING =============== 57652.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57652.3 LDB: ============= START OF LOAD BALANCING ============== 57652.6 LDB: Largest compute 280 load 0.039762 is 13.3% of average load 0.298707 LDB: Average compute 0.011287 is 3.8% of average load 0.298707 LDB: TIME 57652.6 LOAD: AVG 0.298707 MAX 0.323183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57652.6 LOAD: AVG 0.298707 MAX 0.323183 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57652.6 LOAD: AVG 0.298707 MAX 0.316328 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57652.6 LDB: =============== DONE WITH MIGRATION ================ 57652.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47602500 -505.096 215.464 400.187 215.464 -657.093 -399.031 400.187 -399.031 -200.235 GPRESSURE: 47602500 -435.107 148.378 384.029 209.433 -570.271 -277.404 520.558 -464.129 -285.804 PRESSAVG: 47602500 -47.5189 -56.5044 -33.7085 -56.5044 61.3988 2.87789 -33.7085 2.87789 -17.0734 GPRESSAVG: 47602500 -46.508 -56.2155 -32.7122 -54.9805 60.819 3.03419 -32.4273 0.962009 -16.401 TIMING: 47602500 CPU: 57653.9, 0.00895184/step Wall: 57653.9, 0.00895184/step, 5.96167 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47602500 1927.7531 10370.3178 6862.1834 72.5488 -67595.3453 -609.6581 0.0000 0.0000 22031.4387 -26940.7616 311.3374 -48972.2003 -26767.6347 312.0735 -454.1414 -430.3941 313274.7795 -1.0645 -0.6967 PRESSURE: 47603000 73.51 34.0908 28.8673 34.0908 201.529 258.718 28.8673 258.718 242.392 GPRESSURE: 47603000 123.314 52.8259 -31.0725 -69.5839 191.838 188.48 -11.5428 151.78 262.941 PRESSAVG: 47603000 -49.7247 -8.55836 -11.0739 -8.55836 23.7923 40.1855 -11.0739 40.1855 -6.15454 GPRESSAVG: 47603000 -48.7936 -6.88109 -12.7935 -8.03535 24.369 41.124 -10.3829 39.3215 -7.41766 TIMING: 47603000 CPU: 57658.4, 0.00892993/step Wall: 57658.4, 0.00892993/step, 5.94584 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47603000 1848.4336 10204.1129 6875.8171 89.6436 -67717.0969 -467.5392 0.0000 0.0000 22007.2098 -27159.4191 310.9950 -49166.6289 -26982.4640 310.5998 172.4773 192.6977 311979.7880 -10.6957 -10.6141 PRESSURE: 47603500 -98.274 -280.15 -26.7146 -280.15 284.339 -513.105 -26.7146 -513.105 192.693 GPRESSURE: 47603500 -110.385 -548.917 40.7859 -163.685 296.891 -533.341 -26.9446 -387.55 163.026 PRESSAVG: 47603500 51.4476 -17.4919 12.8621 -17.4919 -20.2486 -68.5608 12.8621 -68.5608 25.3891 GPRESSAVG: 47603500 51.8259 -17.8284 12.2082 -16.7304 -18.4405 -67.8921 12.2769 -68.3514 25.5655 TIMING: 47603500 CPU: 57662.8, 0.00888012/step Wall: 57662.8, 0.00888012/step, 5.91144 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47603500 1828.0703 10456.5635 6828.9384 78.7266 -67873.7875 -536.9883 0.0000 0.0000 22038.1801 -27180.2970 311.4327 -49218.4771 -27001.0613 310.5029 126.2524 116.5107 312188.3994 18.8627 19.6503 LDB: ============= START OF LOAD BALANCING ============== 57666.5 LDB: ============== END OF LOAD BALANCING =============== 57666.5 LDB: =============== DONE WITH MIGRATION ================ 57666.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57666.9 LDB: Largest compute 280 load 0.037292 is 12.4% of average load 0.300949 LDB: Average compute 0.011342 is 3.8% of average load 0.300949 LDB: TIME 57666.9 LOAD: AVG 0.300949 MAX 0.319075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57666.9 LOAD: AVG 0.300949 MAX 0.319075 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57666.9 LOAD: AVG 0.300949 MAX 0.318395 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57666.9 LDB: =============== DONE WITH MIGRATION ================ 57666.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47604000 179.047 -201.521 524.943 -201.521 -214.167 56.7095 524.943 56.7095 -266.378 GPRESSURE: 47604000 253.405 -73.8379 585.078 -448.751 -304.15 122 424.655 154.048 -216.712 PRESSAVG: 47604000 49.3256 13.9742 44.9453 13.9742 -10.2213 -28.769 44.9453 -28.769 18.8619 GPRESSAVG: 47604000 50.1325 15.4748 45.0334 11.5299 -11.1153 -30.0165 44.8083 -25.6276 17.4112 TIMING: 47604000 CPU: 57667.3, 0.00892604/step Wall: 57667.3, 0.00892604/step, 5.94078 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47604000 1870.6942 10239.9567 6856.7281 72.6450 -67809.0062 -610.8850 0.0000 0.0000 21912.7069 -27467.1603 309.6595 -49379.8672 -27305.6419 309.5974 -100.4991 -89.1524 310649.8134 19.3221 18.8095 PRESSURE: 47604500 293.711 338.612 -164.86 338.612 -252.103 114.976 -164.86 114.976 -630.907 GPRESSURE: 47604500 101.731 29.3254 -351.963 292.563 -24.2463 -81.4058 -0.420185 186.907 -625.867 PRESSAVG: 47604500 28.4355 -58.5811 2.20868 -58.5811 -65.7632 -26.2622 2.20868 -26.2622 -17.6085 GPRESSAVG: 47604500 26.1545 -58.5923 1.53745 -57.7397 -66.2412 -28.1754 4.70705 -26.3352 -16.8754 TIMING: 47604500 CPU: 57671.7, 0.00890397/step Wall: 57671.7, 0.00890397/step, 5.92485 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47604500 1927.7031 10295.4215 6874.9028 78.9759 -68000.0413 -543.0529 0.0000 0.0000 22053.3981 -27312.6928 311.6477 -49366.0909 -27141.9454 309.3338 -196.4329 -182.7939 311836.6127 -18.3121 -18.9873 WRITING COORDINATES TO DCD FILE AT STEP 47605000 WRITING COORDINATES TO RESTART FILE AT STEP 47605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47605000 107.124 135.914 21.9252 135.914 -129.945 -286.874 21.9252 -286.874 -435.412 GPRESSURE: 47605000 135.578 136.731 -107.903 30.3593 -114.568 -199.442 6.84362 -381.437 -422.849 PRESSAVG: 47605000 -10.0777 -51.7811 11.2431 -51.7811 -47.5453 47.3857 11.2431 47.3857 -13.1967 GPRESSAVG: 47605000 -10.1807 -51.0501 10.5605 -49.3848 -48.3504 48.1892 9.86464 46.7946 -12.559 TIMING: 47605000 CPU: 57676.1, 0.00886638/step Wall: 57676.1, 0.00886639/step, 5.89861 hours remaining, 3763.128906 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: 47605000 1831.6790 10287.5461 6850.1875 85.0008 -67754.7706 -655.0148 0.0000 0.0000 22050.3248 -27305.0473 311.6043 -49355.3720 -27130.8235 309.5777 -152.7446 -133.9464 311546.0056 -23.6066 -23.6967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47605000 LDB: ============= START OF LOAD BALANCING ============== 57680.8 LDB: ============== END OF LOAD BALANCING =============== 57680.8 LDB: =============== DONE WITH MIGRATION ================ 57680.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57681.1 LDB: Largest compute 280 load 0.038654 is 12.9% of average load 0.300505 LDB: Average compute 0.011340 is 3.8% of average load 0.300505 LDB: TIME 57681.1 LOAD: AVG 0.300505 MAX 0.325027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57681.1 LOAD: AVG 0.300505 MAX 0.325027 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57681.1 LOAD: AVG 0.300505 MAX 0.318349 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57681.1 LDB: =============== DONE WITH MIGRATION ================ 57681.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47605500 -128.861 -68.7481 -311.268 -68.7481 78.0617 162.977 -311.268 162.977 -181.181 GPRESSURE: 47605500 63.9168 112.152 -219.525 -90.0479 26.0835 46.4124 -166.866 324.159 -298.653 PRESSAVG: 47605500 -21.5143 -114.908 12.27 -114.908 45.4294 -18.6518 12.27 -18.6518 -9.78133 GPRESSAVG: 47605500 -20.3082 -117.838 13.227 -115.177 45.8263 -19.0732 11.8393 -16.6573 -10.759 TIMING: 47605500 CPU: 57680.6, 0.00896485/step Wall: 57680.6, 0.00896485/step, 5.96287 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47605500 1927.4234 10289.8544 6853.9900 89.3564 -67845.7804 -678.8239 0.0000 0.0000 22062.7620 -27301.2181 311.7800 -49363.9801 -27131.2469 310.1921 -77.3269 -69.5508 311937.1173 4.7113 4.9197 PRESSURE: 47606000 333.637 -3.91633 -485.378 -3.91633 21.4033 -254.986 -485.378 -254.986 320.34 GPRESSURE: 47606000 376.209 213.887 -400.439 -2.12229 78.4866 -39.1829 -519.931 -476.106 250.186 PRESSAVG: 47606000 27.7564 -110.384 39.6775 -110.384 -39.0016 -18.1808 39.6775 -18.1808 0.533141 GPRESSAVG: 47606000 27.8922 -110.286 40.598 -111.9 -41.6017 -16.837 39.1671 -19.2124 0.922278 TIMING: 47606000 CPU: 57685.1, 0.00893918/step Wall: 57685.1, 0.00893919/step, 5.94456 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47606000 1822.5952 10349.0274 6870.8712 80.6336 -68052.5936 -497.2427 0.0000 0.0000 21943.7424 -27482.9663 310.0981 -49426.7087 -27309.3351 309.9400 225.1267 234.9602 311302.8841 -3.5707 -4.2624 PRESSURE: 47606500 -85.2864 -306.263 -7.46664 -306.263 -891.033 -460.578 -7.46664 -460.578 -493.713 GPRESSURE: 47606500 -85.5867 -386.722 -10.4572 -246.855 -560.782 -570.332 -94.1042 -586.448 -707.574 PRESSAVG: 47606500 47.5996 2.47031 -38.9505 2.47031 -9.53859 -17.5476 -38.9505 -17.5476 -10.6509 GPRESSAVG: 47606500 47.399 3.4705 -38.5083 3.33278 -8.57385 -18.7878 -37.4794 -15.4085 -9.96854 TIMING: 47606500 CPU: 57689.6, 0.00899271/step Wall: 57689.6, 0.00899271/step, 5.9789 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47606500 1877.5374 10422.1552 6829.6657 85.0894 -67880.1932 -498.2667 0.0000 0.0000 21698.1852 -27465.8269 306.6280 -49164.0122 -27299.6909 308.6211 -490.0110 -451.3141 312713.3594 9.1367 9.6189 LDB: ============= START OF LOAD BALANCING ============== 57695.1 LDB: ============== END OF LOAD BALANCING =============== 57695.1 LDB: =============== DONE WITH MIGRATION ================ 57695.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57695.5 LDB: Largest compute 2463 load 0.038539 is 12.8% of average load 0.300791 LDB: Average compute 0.011328 is 3.8% of average load 0.300791 LDB: TIME 57695.5 LOAD: AVG 0.300791 MAX 0.323626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57695.5 LOAD: AVG 0.300791 MAX 0.323626 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57695.5 LOAD: AVG 0.300791 MAX 0.318429 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57695.5 LDB: =============== DONE WITH MIGRATION ================ 57695.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47607000 -259.881 109.084 -99.9572 109.084 210.762 -188.392 -99.9572 -188.392 38.275 GPRESSURE: 47607000 -234.92 -106.641 -155.24 104.32 277.829 -186.724 -194.625 85.1905 -2.98843 PRESSAVG: 47607000 -26.3602 -32.5811 -6.91715 -32.5811 -4.43017 -52.1556 -6.91715 -52.1556 30.0163 GPRESSAVG: 47607000 -26.6188 -33.0067 -6.96266 -31.6955 -4.06701 -54.2303 -7.94697 -52.5298 28.8495 TIMING: 47607000 CPU: 57694.1, 0.00895483/step Wall: 57694.1, 0.00895483/step, 5.95248 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47607000 1882.3584 10389.8673 6866.7755 78.6609 -67657.0892 -660.1522 0.0000 0.0000 21731.4726 -27368.1066 307.0984 -49099.5792 -27196.6924 308.6573 -3.6147 13.3068 312146.7026 -0.2580 -0.6121 PRESSURE: 47607500 -61.989 20.2317 -292.535 20.2317 705.246 5.39088 -292.535 5.39088 -584.624 GPRESSURE: 47607500 -49.3662 -216.604 -155.495 111.255 802.837 10.3219 -112.713 -41.2855 -651.954 PRESSAVG: 47607500 27.1502 -64.3884 -30.9105 -64.3884 -1.94171 60.6966 -30.9105 60.6966 19.7709 GPRESSAVG: 47607500 27.8605 -61.7822 -29.3236 -65.6878 -3.6899 60.6475 -30.7593 60.2732 20.91 TIMING: 47607500 CPU: 57698.6, 0.00904253/step Wall: 57698.6, 0.00904253/step, 6.00951 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47607500 1900.4169 10438.6016 6796.4375 86.0247 -67713.9593 -566.9190 0.0000 0.0000 21995.4037 -27063.9939 310.8282 -49059.3976 -26902.5507 310.0654 19.5442 33.8391 311222.8963 14.9931 15.0269 PRESSURE: 47608000 -10.9676 138.649 231.089 138.649 -270.013 -229.336 231.089 -229.336 -80.3325 GPRESSURE: 47608000 65.7887 233.931 306.915 92.4837 -220.065 -159.534 348.673 -299.398 -135.858 PRESSAVG: 47608000 -22.7264 -117.311 -5.76032 -117.311 20.8506 39.3352 -5.76032 39.3352 36.0572 GPRESSAVG: 47608000 -22.3373 -118.817 -5.2829 -118.36 21.2023 41.4564 -2.13436 38.1079 36.1409 TIMING: 47608000 CPU: 57703.1, 0.00900743/step Wall: 57703.1, 0.00900743/step, 5.98494 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47608000 1894.0343 10504.5958 6883.2841 78.6310 -67498.4194 -663.1021 0.0000 0.0000 21951.2473 -26849.7291 310.2042 -48800.9764 -26675.3777 311.0183 -120.4377 -96.7113 311774.0859 11.3938 11.6687 PRESSURE: 47608500 -6.8833 44.9977 -36.7716 44.9977 0.736627 -444.571 -36.7716 -444.571 168.046 GPRESSURE: 47608500 -93.4652 93.2301 -111.049 34.0068 -116.554 -289.639 -66.8991 -160.653 443.849 PRESSAVG: 47608500 -21.0922 -85.8646 27.6688 -85.8646 17.9675 61.8531 27.6688 61.8531 28.1704 GPRESSAVG: 47608500 -23.7476 -84.6506 27.0061 -86.9237 17.1541 61.6001 28.5515 64.0243 27.5356 TIMING: 47608500 CPU: 57707.5, 0.00890008/step Wall: 57707.5, 0.00890007/step, 5.91237 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47608500 1886.2602 10343.4819 6870.9026 83.2372 -67465.3844 -617.3422 0.0000 0.0000 21998.7475 -26900.0972 310.8754 -48898.8448 -26731.9746 312.4672 53.9666 77.9434 312069.9043 8.3486 6.9807 LDB: ============= START OF LOAD BALANCING ============== 57709.5 LDB: ============== END OF LOAD BALANCING =============== 57709.5 LDB: =============== DONE WITH MIGRATION ================ 57709.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57709.9 LDB: Largest compute 2481 load 0.039655 is 13.2% of average load 0.299725 LDB: Average compute 0.011327 is 3.8% of average load 0.299725 LDB: TIME 57709.9 LOAD: AVG 0.299725 MAX 0.325094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57709.9 LOAD: AVG 0.299725 MAX 0.325094 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57709.9 LOAD: AVG 0.299725 MAX 0.316459 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57709.9 LDB: =============== DONE WITH MIGRATION ================ 57709.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47609000 -794.862 -86.1502 33.8405 -86.1502 -217.267 -137.187 33.8405 -137.187 -1042.32 GPRESSURE: 47609000 -596.215 -199.167 93.5216 -104.484 -307.591 -81.8573 -50.7634 -58.7072 -1081.19 PRESSAVG: 47609000 -0.51541 -38.6719 -50.0075 -38.6719 16.4522 15.1994 -50.0075 15.1994 6.83762 GPRESSAVG: 47609000 -0.136128 -39.2794 -52.4193 -38.7784 17.2338 14.8676 -49.857 16.0535 6.13808 TIMING: 47609000 CPU: 57712, 0.00887776/step Wall: 57712, 0.00887776/step, 5.89631 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47609000 1906.1692 10360.3388 6849.3692 84.5256 -67488.4624 -715.2088 0.0000 0.0000 21992.3177 -27010.9506 310.7845 -49003.2683 -26826.6095 312.0382 -684.8171 -661.6656 313919.0407 7.5915 7.7453 PRESSURE: 47609500 209.144 -153.112 -83.3705 -153.112 228.926 -350.724 -83.3705 -350.724 30.7078 GPRESSURE: 47609500 175.213 -34.3436 -64.084 -148.638 177.987 -317.518 -258.868 -247.914 61.7791 PRESSAVG: 47609500 -21.6757 7.38792 36.6599 7.38792 25.0548 35.4195 36.6599 35.4195 -15.6919 GPRESSAVG: 47609500 -20.3107 6.95831 37.0319 8.22714 24.6036 35.7727 35.056 36.4267 -15.2224 TIMING: 47609500 CPU: 57716.4, 0.00887848/step Wall: 57716.4, 0.00887848/step, 5.89556 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47609500 1861.7862 10268.4253 6825.2910 72.1121 -67863.8145 -402.6486 0.0000 0.0000 21796.9020 -27441.9466 308.0230 -49238.8486 -27269.3088 309.5264 156.2591 138.3266 311895.4781 -4.1042 -3.6432 WRITING COORDINATES TO DCD FILE AT STEP 47610000 WRITING COORDINATES TO RESTART FILE AT STEP 47610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47610000 -58.0946 263.201 121.463 263.201 376.655 408.632 121.463 408.632 -157.403 GPRESSURE: 47610000 -25.9511 320.19 64.6995 95.9356 330.001 437.029 0.268297 216.314 -62.338 PRESSAVG: 47610000 -16.0052 -10.3172 43.1919 -10.3172 24.148 38.001 43.1919 38.001 -24.9098 GPRESSAVG: 47610000 -16.6265 -9.56252 43.108 -11.4567 25.733 40.3995 44.5701 35.9148 -26.1993 TIMING: 47610000 CPU: 57720.9, 0.0089545/step Wall: 57720.9, 0.0089545/step, 5.94479 hours remaining, 3763.128906 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: 47610000 1889.7797 10276.7854 6893.9574 80.1842 -67838.9871 -626.8725 0.0000 0.0000 21862.9337 -27462.2192 308.9562 -49325.1529 -27281.9741 308.5117 53.7194 80.5707 310668.6765 -5.5890 -5.6976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47610000 LDB: ============= START OF LOAD BALANCING ============== 57723.7 LDB: ============== END OF LOAD BALANCING =============== 57723.7 LDB: =============== DONE WITH MIGRATION ================ 57723.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57724.1 LDB: Largest compute 280 load 0.038917 is 13.0% of average load 0.300240 LDB: Average compute 0.011324 is 3.8% of average load 0.300240 LDB: TIME 57724.1 LOAD: AVG 0.30024 MAX 0.337856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57724.1 LOAD: AVG 0.30024 MAX 0.337856 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57724.1 LOAD: AVG 0.30024 MAX 0.318015 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57724.1 LDB: =============== DONE WITH MIGRATION ================ 57724.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47610500 772.295 -89.6122 -67.1626 -89.6122 -309.898 -47.1397 -67.1626 -47.1397 -157.152 GPRESSURE: 47610500 669.968 -94.4625 -112.18 -204.036 -204.072 -61.8984 17.984 -44.916 -71.9762 PRESSAVG: 47610500 3.06901 -13.1715 60.5451 -13.1715 40.5471 10.7344 60.5451 10.7344 7.41158 GPRESSAVG: 47610500 3.31025 -11.8558 59.2332 -12.7786 39.3144 11.1421 62.8586 10.9228 8.70523 TIMING: 47610500 CPU: 57725.4, 0.0088982/step Wall: 57725.4, 0.0088982/step, 5.90618 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47610500 1853.6388 10259.9971 6854.3708 82.4017 -67874.2187 -606.5408 0.0000 0.0000 22067.4000 -27362.9512 311.8456 -49430.3512 -27188.9227 309.4819 101.7483 131.3066 310398.7639 17.0092 17.1099 PRESSURE: 47611000 -363.403 219.168 -71.0708 219.168 102.81 -44.5467 -71.0708 -44.5467 -480.207 GPRESSURE: 47611000 -255.264 135.071 -46.3971 353.379 29.4297 -254.248 -53.7912 242.942 -408.372 PRESSAVG: 47611000 -29.3332 25.6917 -31.4954 25.6917 8.05961 13.8306 -31.4954 13.8306 15.9939 GPRESSAVG: 47611000 -27.7723 24.5879 -30.5558 23.6541 7.8894 12.7269 -31.8356 13.6513 15.9147 TIMING: 47611000 CPU: 57729.8, 0.00883911/step Wall: 57729.8, 0.00883911/step, 5.86573 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47611000 1852.3831 10310.3311 6829.2882 83.5339 -67830.6970 -615.9889 0.0000 0.0000 21870.6087 -27500.5408 309.0646 -49371.1494 -27323.7592 309.1326 -246.9333 -211.4022 311917.0485 -1.7599 -1.3227 PRESSURE: 47611500 187.381 79.9947 216.552 79.9947 -34.5735 -60.4287 216.552 -60.4287 327.965 GPRESSURE: 47611500 86.0027 -108.233 299.298 30.5155 83.477 -14.2923 246.119 -184.965 335.807 PRESSAVG: 47611500 7.41491 -62.062 -25.1559 -62.062 26.2862 -4.57636 -25.1559 -4.57636 -6.54332 GPRESSAVG: 47611500 7.21884 -60.6487 -28.682 -61.6864 24.7692 -5.06458 -25.5267 -3.25827 -6.5966 TIMING: 47611500 CPU: 57734.2, 0.00882841/step Wall: 57734.2, 0.0088284/step, 5.8574 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47611500 1830.7431 10365.6094 6846.2383 80.3178 -67698.1409 -665.5567 0.0000 0.0000 21967.1153 -27273.6735 310.4284 -49240.7888 -27097.9425 309.2824 160.2574 168.4288 311634.4893 9.0526 8.4638 LDB: ============= START OF LOAD BALANCING ============== 57737.9 LDB: ============== END OF LOAD BALANCING =============== 57737.9 LDB: =============== DONE WITH MIGRATION ================ 57737.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57738.2 LDB: Largest compute 122 load 0.038307 is 12.8% of average load 0.300314 LDB: Average compute 0.011325 is 3.8% of average load 0.300314 LDB: TIME 57738.3 LOAD: AVG 0.300314 MAX 0.321751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57738.3 LOAD: AVG 0.300314 MAX 0.321751 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57738.3 LOAD: AVG 0.300314 MAX 0.317615 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57738.3 LDB: =============== DONE WITH MIGRATION ================ 57738.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47612000 -164.236 -88.785 -109.722 -88.785 -160.41 -160.086 -109.722 -160.086 -463.035 GPRESSURE: 47612000 -235.327 72.8627 -268.942 -32.2041 -25.1261 -179.631 59.4968 -51.2297 -443.048 PRESSAVG: 47612000 58.2628 -23.8353 76.0161 -23.8353 -38.1641 0.5231 76.0161 0.5231 -23.0084 GPRESSAVG: 47612000 57.0497 -22.2296 76.3341 -21.6864 -37.3085 2.93332 76.5098 0.971059 -22.8433 TIMING: 47612000 CPU: 57738.6, 0.0088652/step Wall: 57738.6, 0.0088652/step, 5.88058 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47612000 1876.0755 10388.5736 6891.6773 83.1967 -67580.0307 -746.8437 0.0000 0.0000 21838.9776 -27248.3737 308.6176 -49087.3513 -27075.7261 310.4640 -262.5605 -234.5005 311971.0256 -0.9699 -1.0340 PRESSURE: 47612500 -675.974 178.339 -106.726 178.339 546.622 16.7618 -106.726 16.7618 -290.028 GPRESSURE: 47612500 -432.429 22.4774 -181.025 111.818 430.936 148.168 -54.8979 130.798 -292.824 PRESSAVG: 47612500 -4.22 33.7143 44.5893 33.7143 -23.5973 26.5481 44.5893 26.5481 -2.29566 GPRESSAVG: 47612500 -3.29978 34.7019 43.6614 35.7793 -23.5888 26.715 45.5544 27.8838 -1.31447 TIMING: 47612500 CPU: 57743, 0.00885564/step Wall: 57743, 0.00885563/step, 5.87301 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47612500 1869.3034 10210.4936 6917.1085 73.8678 -67607.3218 -641.5143 0.0000 0.0000 21958.3184 -27219.7445 310.3041 -49178.0630 -27043.5080 308.9647 -139.7934 -98.1054 310981.5837 -10.0377 -9.4010 PRESSURE: 47613000 -25.9633 -66.2157 -251.709 -66.2157 -113.32 -101.336 -251.709 -101.336 -296.724 GPRESSURE: 47613000 44.7993 -135.757 -510.65 -85.1743 -30.5011 -15.3452 -153.576 -211.449 -339.14 PRESSAVG: 47613000 68.9936 36.3431 23.176 36.3431 -42.7987 39.5895 23.176 39.5895 48.3541 GPRESSAVG: 47613000 70.2559 36.5824 22.9504 34.9148 -40.9061 38.9041 21.3426 41.4026 46.6141 TIMING: 47613000 CPU: 57747.5, 0.00888023/step Wall: 57747.5, 0.00888023/step, 5.88809 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47613000 1876.4708 10464.0339 6817.4183 96.8234 -67866.7552 -390.9447 0.0000 0.0000 21929.2407 -27073.7128 309.8932 -49002.9535 -26900.4535 310.3339 -145.3357 -108.2807 310916.1592 24.8496 25.3213 LDB: ============= START OF LOAD BALANCING ============== 57752.1 LDB: ============== END OF LOAD BALANCING =============== 57752.1 LDB: =============== DONE WITH MIGRATION ================ 57752.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57752.4 LDB: Largest compute 1244 load 0.037393 is 12.4% of average load 0.300572 LDB: Average compute 0.011331 is 3.8% of average load 0.300572 LDB: TIME 57752.4 LOAD: AVG 0.300572 MAX 0.322777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57752.5 LOAD: AVG 0.300572 MAX 0.322777 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57752.5 LOAD: AVG 0.300572 MAX 0.318221 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57752.5 LDB: =============== DONE WITH MIGRATION ================ 57752.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47613500 153.184 -177.072 -229.968 -177.072 64.809 -57.3481 -229.968 -57.3481 -109.221 GPRESSURE: 47613500 370.409 -159.985 -142.882 -61.2178 61.3756 -230.993 -174.004 77.8662 -194.569 PRESSAVG: 47613500 36.4023 49.6308 15.0364 49.6308 -34.0373 83.6669 15.0364 83.6669 -23.1861 GPRESSAVG: 47613500 37.7 47.9263 15.2634 51.3712 -34.7724 81.715 17.1644 83.6448 -22.1596 TIMING: 47613500 CPU: 57751.9, 0.00886475/step Wall: 57751.9, 0.00886475/step, 5.87659 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47613500 1852.4471 10305.3804 6817.8006 90.1016 -67775.3617 -532.3331 0.0000 0.0000 22067.2874 -27174.6776 311.8440 -49241.9650 -27000.4301 310.9750 36.2575 79.0719 311282.5368 -6.9404 -6.4107 PRESSURE: 47614000 434.251 -4.78934 300.442 -4.78934 -266.139 -68.4343 300.442 -68.4343 62.9331 GPRESSURE: 47614000 346.458 45.2242 223.927 7.02906 -315.497 -35.0687 57.6924 -4.85628 257.141 PRESSAVG: 47614000 52.3002 -13.3455 -42.725 -13.3455 -65.3743 -20.2847 -42.725 -20.2847 -1.90445 GPRESSAVG: 47614000 50.7705 -10.9125 -42.3395 -13.5367 -64.865 -19.4125 -44.2703 -19.2235 -1.35462 TIMING: 47614000 CPU: 57756.4, 0.00887946/step Wall: 57756.4, 0.00887946/step, 5.88511 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47614000 1853.6461 10378.8625 6850.3717 71.8960 -67691.8192 -585.9900 0.0000 0.0000 22013.5462 -27109.4867 311.0845 -49123.0329 -26935.3606 311.1886 77.0148 96.0342 311381.1528 -4.9928 -5.1497 PRESSURE: 47614500 606.437 -226.456 484.351 -226.456 -323.622 -257.809 484.351 -257.809 -766.305 GPRESSURE: 47614500 399.825 -59.4119 378.165 -233.129 -285.349 -174.411 386.131 -522.469 -515.406 PRESSAVG: 47614500 33.0423 7.22734 8.67441 7.22734 -48.6235 46.2053 8.67441 46.2053 -11.5686 GPRESSAVG: 47614500 31.9208 6.90415 9.14874 5.62247 -49.4621 46.0631 8.96465 47.1234 -10.3832 TIMING: 47614500 CPU: 57760.8, 0.00892911/step Wall: 57760.8, 0.00892911/step, 5.91677 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47614500 1885.9164 10442.6403 6832.5930 79.3016 -67724.4651 -676.6104 0.0000 0.0000 22005.7855 -27154.8387 310.9749 -49160.6242 -26988.4403 311.4751 -161.1632 -133.6436 309667.2450 -9.0500 -9.3082 LDB: ============= START OF LOAD BALANCING ============== 57766.3 LDB: ============== END OF LOAD BALANCING =============== 57766.3 LDB: =============== DONE WITH MIGRATION ================ 57766.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57766.7 LDB: Largest compute 2548 load 0.037399 is 12.5% of average load 0.299637 LDB: Average compute 0.011321 is 3.8% of average load 0.299637 LDB: TIME 57766.7 LOAD: AVG 0.299637 MAX 0.321819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57766.7 LOAD: AVG 0.299637 MAX 0.321819 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57766.7 LOAD: AVG 0.299637 MAX 0.317406 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57766.7 LDB: =============== DONE WITH MIGRATION ================ 57766.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47615000 WRITING COORDINATES TO RESTART FILE AT STEP 47615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47615000 -38.9641 115.479 125.662 115.479 -425.201 -344.848 125.662 -344.848 297.75 GPRESSURE: 47615000 -156.347 303.905 -64.3626 184.143 -250.268 -284.833 59.8296 -198.406 284.912 PRESSAVG: 47615000 -16.1335 -57.0329 22.751 -57.0329 7.60197 15.7462 22.751 15.7462 -0.144019 GPRESSAVG: 47615000 -14.3732 -56.8578 22.0993 -56.891 8.72473 15.6209 24.7991 17.4955 -1.44892 TIMING: 47615000 CPU: 57765.3, 0.00893506/step Wall: 57765.3, 0.00893506/step, 5.91948 hours remaining, 3763.128906 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: 47615000 1870.8234 10414.7537 6827.2226 88.0007 -67589.6972 -672.8912 0.0000 0.0000 22095.3254 -26966.4626 312.2402 -49061.7880 -26789.4743 311.1320 -55.4717 -40.5675 312290.5803 -2.8918 -2.3658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47615000 PRESSURE: 47615500 -317.24 -180.799 -501.972 -180.799 -195.096 77.9905 -501.972 77.9905 682.924 GPRESSURE: 47615500 -282.343 -173.633 -491.949 -122.165 -180.21 52.7077 -279.411 43.4343 660.045 PRESSAVG: 47615500 -6.79716 27.4122 5.19323 27.4122 24.8509 -58.0964 5.19323 -58.0964 4.31517 GPRESSAVG: 47615500 -5.28235 29.7272 3.41915 26.7348 23.6191 -58.3413 6.9048 -59.3625 4.78358 TIMING: 47615500 CPU: 57769.8, 0.00893237/step Wall: 57769.8, 0.00893237/step, 5.91645 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47615500 1906.7862 10369.2255 6887.7601 87.6655 -67716.3595 -584.6477 0.0000 0.0000 21976.8298 -27072.7402 310.5657 -49049.5700 -26906.8211 311.6823 56.8626 65.8307 312128.9112 7.4563 7.7068 PRESSURE: 47616000 -192.461 -225.659 -332.783 -225.659 -54.0318 -202.573 -332.783 -202.573 307.49 GPRESSURE: 47616000 -201.878 -489.847 -320.349 -219.732 36.2714 -154.849 -233.035 -100.84 174.565 PRESSAVG: 47616000 0.766208 11.0543 26.3911 11.0543 39.6882 38.9018 26.3911 38.9018 -19.0685 GPRESSAVG: 47616000 1.34909 9.96193 27.6902 13.2027 39.2264 38.8143 25.6009 39.5711 -17.065 TIMING: 47616000 CPU: 57774.2, 0.00893587/step Wall: 57774.2, 0.00893587/step, 5.91753 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47616000 1867.4835 10420.6364 6900.7848 76.7545 -68044.8358 -508.0664 0.0000 0.0000 22154.6437 -27132.5995 313.0785 -49287.2432 -26969.0437 311.4075 20.3323 2.9862 311068.4133 7.1286 7.8368 PRESSURE: 47616500 -557.112 177.26 123.277 177.26 -592.292 412.112 123.277 412.112 -199.316 GPRESSURE: 47616500 -540.407 193.906 49.6356 -62.3092 -458.143 435.481 -24.2031 446.516 -348.245 PRESSAVG: 47616500 -16.6373 -18.4449 -29.4807 -18.4449 30.2663 25.8302 -29.4807 25.8302 2.70999 GPRESSAVG: 47616500 -15.8547 -18.6138 -30.6955 -20.4678 30.4483 27.7494 -28.8257 26.2001 2.10287 TIMING: 47616500 CPU: 57778.7, 0.00888956/step Wall: 57778.7, 0.00888956/step, 5.88563 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47616500 1865.8974 10396.1303 6864.6440 74.0452 -67699.7744 -746.3219 0.0000 0.0000 22041.5767 -27203.8026 311.4807 -49245.3793 -27028.4609 310.5836 -449.5734 -448.9318 310137.4717 5.4463 5.5655 LDB: ============= START OF LOAD BALANCING ============== 57780.6 LDB: ============== END OF LOAD BALANCING =============== 57780.6 LDB: =============== DONE WITH MIGRATION ================ 57780.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57781 LDB: Largest compute 2470 load 0.038830 is 12.9% of average load 0.301010 LDB: Average compute 0.011381 is 3.8% of average load 0.301010 LDB: TIME 57781 LOAD: AVG 0.30101 MAX 0.322914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57781 LOAD: AVG 0.30101 MAX 0.322914 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57781 LOAD: AVG 0.30101 MAX 0.31866 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57781 LDB: =============== DONE WITH MIGRATION ================ 57781 Info: useSync: 1 useProxySync: 0 PRESSURE: 47617000 11.4667 22.9307 425.981 22.9307 -263.82 16.04 425.981 16.04 111.012 GPRESSURE: 47617000 -114.594 -172.194 450.736 -59.8447 -166.391 89.3588 283.169 -66.9419 115.142 PRESSAVG: 47617000 19.6107 -34.4997 -6.79683 -34.4997 16.2301 81.1003 -6.79683 81.1003 6.5661 GPRESSAVG: 47617000 22.2147 -33.5789 -6.59899 -36.6301 14.8551 80.5021 -10.0086 80.9137 6.60076 TIMING: 47617000 CPU: 57783.2, 0.00896067/step Wall: 57783.2, 0.00896067/step, 5.93147 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47617000 1901.7294 10369.0682 6837.6639 83.4211 -67886.8785 -498.7475 0.0000 0.0000 21907.2303 -27286.5131 309.5821 -49193.7434 -27115.9509 310.7239 -47.1136 -55.2807 312076.4507 14.1357 14.5568 PRESSURE: 47617500 630.093 -317.377 60.9787 -317.377 -235.444 119.181 60.9787 119.181 -80.0634 GPRESSURE: 47617500 580.693 -166.704 102.994 -260.057 -56.5689 96.3607 116.54 187.428 -220.521 PRESSAVG: 47617500 56.7265 9.07736 71.9599 9.07736 -24.6545 17.1732 71.9599 17.1732 -9.87507 GPRESSAVG: 47617500 56.2087 7.55108 70.3667 9.1491 -24.4272 15.7715 71.6687 20.2068 -10.1426 TIMING: 47617500 CPU: 57787.6, 0.00897205/step Wall: 57787.6, 0.00897205/step, 5.93775 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47617500 1871.4274 10322.4764 6821.4173 76.8912 -67653.4986 -537.3464 0.0000 0.0000 21925.3463 -27173.2863 309.8381 -49098.6326 -26995.0360 310.3021 104.8619 101.2009 311538.0922 7.3990 7.2130 PRESSURE: 47618000 -455.332 -131.182 180.903 -131.182 99.9721 40.1414 180.903 40.1414 -727.113 GPRESSURE: 47618000 -358.24 -288.805 66.3821 -210.232 -42.0848 59.6703 225.471 136.613 -653.885 PRESSAVG: 47618000 16.5185 62.8516 2.63813 62.8516 19.1153 51.1776 2.63813 51.1776 -6.76803 GPRESSAVG: 47618000 14.0629 61.554 2.02893 62.8166 17.7155 52.1412 1.67262 50.7809 -7.63176 TIMING: 47618000 CPU: 57792.1, 0.0089141/step Wall: 57792.1, 0.0089141/step, 5.89816 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47618000 1808.4856 10352.8577 6872.3610 84.8499 -67703.4391 -514.8873 0.0000 0.0000 21965.9545 -27133.8178 310.4120 -49099.7723 -26956.7359 310.4681 -360.8242 -351.4035 311631.0115 9.6220 8.0489 LDB: ============= START OF LOAD BALANCING ============== 57794.9 LDB: ============== END OF LOAD BALANCING =============== 57794.9 LDB: =============== DONE WITH MIGRATION ================ 57794.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57795.3 LDB: Largest compute 280 load 0.039419 is 13.2% of average load 0.299598 LDB: Average compute 0.011318 is 3.8% of average load 0.299598 LDB: TIME 57795.3 LOAD: AVG 0.299598 MAX 0.326966 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57795.3 LOAD: AVG 0.299598 MAX 0.326966 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57795.3 LOAD: AVG 0.299598 MAX 0.317348 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57795.3 LDB: =============== DONE WITH MIGRATION ================ 57795.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47618500 -72.9794 386.554 -275.906 386.554 -774.388 104.09 -275.906 104.09 372.672 GPRESSURE: 47618500 -249.483 198.963 -100.51 271.814 -532.347 136.193 -417.771 121.638 342.071 PRESSAVG: 47618500 -53.9536 65.0372 37.8581 65.0372 23.7359 60.5714 37.8581 60.5714 11.9553 GPRESSAVG: 47618500 -53.6491 64.2553 37.7013 62.5959 25.0352 59.9213 40.5021 59.953 11.8666 TIMING: 47618500 CPU: 57796.6, 0.00893084/step Wall: 57796.6, 0.00893084/step, 5.908 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47618500 1858.1680 10393.2159 6936.4445 87.3080 -67435.9091 -887.0632 0.0000 0.0000 21841.4554 -27206.3804 308.6526 -49047.8357 -27037.9981 310.0502 -158.2317 -146.5865 313006.0001 -6.0875 -5.5824 PRESSURE: 47619000 -381.2 -246.298 -37.1746 -246.298 95.9561 -47.0841 -37.1746 -47.0841 -158.135 GPRESSURE: 47619000 -211.698 -121.214 -29.6519 -238.365 37.856 -14.8814 -37.5385 35.872 -177.628 PRESSAVG: 47619000 30.4089 65.4747 5.15082 65.4747 -39.0067 -35.444 5.15082 -35.444 22.8184 GPRESSAVG: 47619000 31 66.7288 6.44302 66.0882 -37.8341 -37.5431 2.9328 -33.6155 22.1633 TIMING: 47619000 CPU: 57801, 0.00889211/step Wall: 57801, 0.00889211/step, 5.88114 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47619000 1876.3955 10311.9287 6845.7170 87.7209 -67568.9320 -665.6897 0.0000 0.0000 21855.1286 -27257.7310 308.8459 -49112.8596 -27085.5772 310.3817 -147.7929 -117.1566 311925.0927 4.7402 5.1097 PRESSURE: 47619500 -647.833 81.5845 212.442 81.5845 -11.9674 -81.3462 212.442 -81.3462 215.093 GPRESSURE: 47619500 -474.143 -109.862 204.292 -39.3334 -95.4064 -312.411 56.6559 85.9346 202.198 PRESSAVG: 47619500 14.2029 35.9469 21.648 35.9469 13.0658 -92.2012 21.648 -92.2012 28.0889 GPRESSAVG: 47619500 12.7304 35.343 21.2642 33.2689 14.1712 -93.7381 23.4585 -90.7313 26.4324 TIMING: 47619500 CPU: 57805.4, 0.00888279/step Wall: 57805.4, 0.00888279/step, 5.87374 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47619500 1891.2744 10355.2214 6895.9354 81.4342 -67737.8363 -648.8916 0.0000 0.0000 21985.9906 -27176.8718 310.6951 -49162.8624 -27008.4091 309.4220 -148.2359 -122.4504 310840.0002 18.4525 17.7780 LDB: ============= START OF LOAD BALANCING ============== 57809.2 LDB: ============== END OF LOAD BALANCING =============== 57809.2 LDB: =============== DONE WITH MIGRATION ================ 57809.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57809.5 LDB: Largest compute 117 load 0.036972 is 12.3% of average load 0.301767 LDB: Average compute 0.011394 is 3.8% of average load 0.301767 LDB: TIME 57809.5 LOAD: AVG 0.301767 MAX 0.328951 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57809.5 LOAD: AVG 0.301767 MAX 0.328951 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57809.5 LOAD: AVG 0.301767 MAX 0.319831 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57809.5 LDB: =============== DONE WITH MIGRATION ================ 57809.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47620000 WRITING COORDINATES TO RESTART FILE AT STEP 47620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47620000 348.106 39.3185 214.745 39.3185 -557.545 -322.612 214.745 -322.612 -728.785 GPRESSURE: 47620000 155.793 -30.7154 365.685 4.14767 -336.78 -412.492 20.3525 -132.213 -678.868 PRESSAVG: 47620000 8.51486 22.2132 59.4134 22.2132 -30.4745 -30.1319 59.4134 -30.1319 -14.2028 GPRESSAVG: 47620000 7.47372 22.169 59.6091 22.799 -29.9214 -30.5164 57.5602 -31.1442 -11.809 TIMING: 47620000 CPU: 57809.9, 0.00898757/step Wall: 57809.9, 0.00898757/step, 5.94178 hours remaining, 3763.128906 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: 47620000 1870.4734 10211.9285 6878.1891 82.7177 -67535.0576 -843.6558 0.0000 0.0000 21897.3447 -27438.0601 309.4424 -49335.4047 -27268.9704 309.9144 -312.7416 -286.6185 311156.1013 -12.0541 -11.4189 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47620000 PRESSURE: 47620500 -572.45 62.7321 396.463 62.7321 -274.295 189.943 396.463 189.943 228.539 GPRESSURE: 47620500 -443.441 156.281 305.827 40.7768 -111.879 172.542 303.066 238.828 73.4967 PRESSAVG: 47620500 1.28618 75.9513 33.6474 75.9513 -7.91044 -56.9211 33.6474 -56.9211 -2.86913 GPRESSAVG: 47620500 2.59649 74.534 33.0016 78.1709 -5.61745 -56.8826 31.9623 -56.0409 -0.976305 TIMING: 47620500 CPU: 57814.4, 0.00890927/step Wall: 57814.4, 0.00890927/step, 5.88878 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47620500 1867.0839 10271.7772 6845.3907 70.5499 -67494.0705 -768.6026 0.0000 0.0000 21848.8404 -27359.0310 308.7570 -49207.8714 -27188.3082 309.3484 -206.0687 -160.6080 310300.2849 -3.1645 -1.3324 PRESSURE: 47621000 -489.655 -44.9827 -104.169 -44.9827 -309.617 222.73 -104.169 222.73 -627.021 GPRESSURE: 47621000 -375.07 18.1842 -132.305 -82.0032 -344.076 124.696 -0.0851566 210.527 -653.298 PRESSAVG: 47621000 75.5703 66.9271 -22.7974 66.9271 34.6788 -30.4127 -22.7974 -30.4127 -10.6567 GPRESSAVG: 47621000 75.5635 66.5345 -22.7106 67.9009 34.5484 -31.3678 -23.849 -31.5763 -10.9469 TIMING: 47621000 CPU: 57818.9, 0.00891953/step Wall: 57818.9, 0.00891953/step, 5.89432 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47621000 1803.6616 10418.7303 6867.4472 85.9502 -67623.8370 -731.3945 0.0000 0.0000 21709.2357 -27470.2065 306.7842 -49179.4422 -27307.2530 309.5647 -475.4311 -457.4815 310822.4556 33.1975 33.0550 LDB: ============= START OF LOAD BALANCING ============== 57823.5 LDB: ============== END OF LOAD BALANCING =============== 57823.5 LDB: =============== DONE WITH MIGRATION ================ 57823.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57823.9 LDB: Largest compute 280 load 0.038967 is 13.0% of average load 0.300777 LDB: Average compute 0.011351 is 3.8% of average load 0.300777 LDB: TIME 57823.9 LOAD: AVG 0.300777 MAX 0.324347 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57823.9 LOAD: AVG 0.300777 MAX 0.324347 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57823.9 LOAD: AVG 0.300777 MAX 0.318439 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57823.9 LDB: =============== DONE WITH MIGRATION ================ 57823.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47621500 35.3712 165.627 98.1023 165.627 25.6263 -82.6311 98.1023 -82.6311 -53.0055 GPRESSURE: 47621500 122.283 65.0815 -174.15 91.9596 28.4092 -87.237 160.564 -55.1325 -53.5733 PRESSAVG: 47621500 -0.552261 61.5045 -50.7225 61.5045 -4.81439 -2.37362 -50.7225 -2.37362 -27.2957 GPRESSAVG: 47621500 -0.0680499 59.9235 -49.3578 60.4825 -3.91057 -1.91752 -51.9126 -6.43607 -27.7266 TIMING: 47621500 CPU: 57823.4, 0.00900619/step Wall: 57823.4, 0.00900619/step, 5.95034 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47621500 1866.2986 10362.4468 6812.6539 90.0087 -67639.3977 -733.2032 0.0000 0.0000 21957.0612 -27284.1315 310.2863 -49241.1927 -27110.1386 309.8073 2.6640 32.3729 311237.9173 -10.8875 -10.5684 PRESSURE: 47622000 -272.481 101.097 -86.4754 101.097 -154.328 -117.602 -86.4754 -117.602 -366.037 GPRESSURE: 47622000 -367.756 1.24434 -109.435 117.06 53.7094 -147.062 -67.4463 -164.984 -385.432 PRESSAVG: 47622000 -14.4907 50.5945 -32.5888 50.5945 -10.6605 -34.7452 -32.5888 -34.7452 -2.50652 GPRESSAVG: 47622000 -14.6345 50.5645 -31.9669 50.4467 -10.079 -32.0378 -30.3461 -33.182 -3.26913 TIMING: 47622000 CPU: 57827.8, 0.00892857/step Wall: 57827.8, 0.00892857/step, 5.89782 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47622000 1856.0781 10365.9763 6829.2868 78.3734 -67444.8768 -872.6458 0.0000 0.0000 22192.8872 -26994.9208 313.6189 -49187.8079 -26819.2095 310.6988 -264.2819 -233.1593 311198.5253 -9.2192 -9.3276 PRESSURE: 47622500 -145.354 -218.659 -7.9014 -218.659 -582.082 -99.1458 -7.9014 -99.1458 -550.429 GPRESSURE: 47622500 -102.618 -276.97 -155.821 -174.021 -535.687 -39.9834 237.998 83.4004 -578.848 PRESSAVG: 47622500 9.43963 104.145 30.9796 104.145 -10.9069 -2.29684 30.9796 -2.29684 2.41887 GPRESSAVG: 47622500 11.2163 103.554 29.9424 104.094 -9.5465 -4.16916 29.2618 -2.9534 3.89621 TIMING: 47622500 CPU: 57832.3, 0.00898368/step Wall: 57832.3, 0.00898368/step, 5.93297 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47622500 1874.0870 10481.3123 6879.6466 79.5760 -67633.0971 -947.2748 0.0000 0.0000 22180.5499 -27085.2002 313.4446 -49265.7501 -26906.7585 312.5440 -425.9547 -405.7179 310956.6167 0.3172 1.8553 LDB: ============= START OF LOAD BALANCING ============== 57837.9 LDB: ============== END OF LOAD BALANCING =============== 57837.9 LDB: =============== DONE WITH MIGRATION ================ 57837.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57838.2 LDB: Largest compute 2649 load 0.038060 is 12.6% of average load 0.302070 LDB: Average compute 0.011420 is 3.8% of average load 0.302070 LDB: TIME 57838.2 LOAD: AVG 0.30207 MAX 0.331993 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57838.2 LOAD: AVG 0.30207 MAX 0.331993 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57838.2 LOAD: AVG 0.30207 MAX 0.319086 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57838.2 LDB: =============== DONE WITH MIGRATION ================ 57838.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47623000 371.082 290.993 -255.696 290.993 44.2762 7.50366 -255.696 7.50366 288.91 GPRESSURE: 47623000 519.317 227.39 -315.49 212.361 -3.58855 19.4964 -299.365 85.4972 239.11 PRESSAVG: 47623000 -8.59396 9.5668 -31.6936 9.5668 -14.069 -34.2249 -31.6936 -34.2249 4.38741 GPRESSAVG: 47623000 -10.057 10.6795 -32.0234 9.70518 -13.8043 -34.3859 -31.2004 -35.7623 3.47888 TIMING: 47623000 CPU: 57836.8, 0.00905545/step Wall: 57836.8, 0.00905545/step, 5.97911 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47623000 1833.7937 10459.1127 6851.6455 82.5643 -68079.5896 -650.9018 0.0000 0.0000 21870.0219 -27633.3534 309.0563 -49503.3753 -27461.2301 310.9458 234.7561 251.6129 309241.5631 -6.0918 -6.7941 PRESSURE: 47623500 118.322 -285.339 -82.2969 -285.339 306.539 -367.378 -82.2969 -367.378 -384.933 GPRESSURE: 47623500 118.553 -265.529 53.8075 -130.462 386.543 -396.867 -18.6375 -294.972 -409.987 PRESSAVG: 47623500 65.4188 -13.4809 -12.6556 -13.4809 -54.6959 4.2783 -12.6556 4.2783 -18.4705 GPRESSAVG: 47623500 63.1774 -13.8732 -12.7865 -13.1177 -56.2018 2.94797 -11.4612 4.4652 -18.2362 TIMING: 47623500 CPU: 57841.4, 0.00916159/step Wall: 57841.4, 0.00916159/step, 6.04792 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47623500 1910.6192 10372.1759 6817.5855 83.3847 -67888.0868 -609.1850 0.0000 0.0000 22034.5554 -27278.9512 311.3814 -49313.5066 -27099.6317 309.4522 13.3093 31.7029 310052.4136 -2.5825 -3.7535 PRESSURE: 47624000 231.533 -122.469 -75.2929 -122.469 429.454 -170.324 -75.2929 -170.324 184.145 GPRESSURE: 47624000 266.478 128.164 -265.058 -219.61 355.738 -64.8001 -196.336 -100.759 233.092 PRESSAVG: 47624000 -15.2978 42.5338 18.7342 42.5338 -34.5818 19.7002 18.7342 19.7002 22.0665 GPRESSAVG: 47624000 -13.0408 44.1449 19.7336 41.8672 -36.3703 19.4803 17.3464 18.8706 23.1329 TIMING: 47624000 CPU: 57845.9, 0.00901106/step Wall: 57845.9, 0.00901106/step, 5.9473 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47624000 1877.2609 10393.7825 6812.4391 84.2254 -67725.5491 -528.0600 0.0000 0.0000 21941.8273 -27144.0739 310.0710 -49085.9012 -26969.8295 310.1421 281.7105 285.1027 311997.7425 -9.2710 -8.7594 PRESSURE: 47624500 -596.976 -45.9183 -217.68 -45.9183 -503.98 4.42163 -217.68 4.42163 -301.764 GPRESSURE: 47624500 -562.834 7.48321 -229.501 -28.2948 -467.164 33.4026 20.6317 22.9663 -296.373 PRESSAVG: 47624500 -18.2186 25.4961 -22.6182 25.4961 44.282 -34.7308 -22.6182 -34.7308 0.272153 GPRESSAVG: 47624500 -17.6453 24.7867 -21.5513 24.3063 45.7312 -34.2468 -21.3535 -35.7048 0.308433 TIMING: 47624500 CPU: 57850.4, 0.00887754/step Wall: 57850.4, 0.00887754/step, 5.85794 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47624500 1865.8657 10301.6504 6795.9908 84.9208 -67479.9905 -611.0143 0.0000 0.0000 21910.1933 -27132.3839 309.6240 -49042.5772 -26959.2799 310.0377 -467.5735 -442.1235 311853.5226 8.7785 9.4648 LDB: ============= START OF LOAD BALANCING ============== 57852.3 LDB: ============== END OF LOAD BALANCING =============== 57852.3 LDB: =============== DONE WITH MIGRATION ================ 57852.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57852.7 LDB: Largest compute 280 load 0.038228 is 12.7% of average load 0.300312 LDB: Average compute 0.011334 is 3.8% of average load 0.300312 LDB: TIME 57852.7 LOAD: AVG 0.300312 MAX 0.329861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57852.7 LOAD: AVG 0.300312 MAX 0.329861 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57852.7 LOAD: AVG 0.300312 MAX 0.318048 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57852.7 LDB: =============== DONE WITH MIGRATION ================ 57852.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47625000 WRITING COORDINATES TO RESTART FILE AT STEP 47625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47625000 -161.987 99.4304 223.473 99.4304 -4.36645 468.663 223.473 468.663 -28.7781 GPRESSURE: 47625000 -197.75 30.0357 348.006 182.116 91.7803 433.233 -98.3142 271.638 3.93323 PRESSAVG: 47625000 -1.2959 43.4436 -6.90578 43.4436 50.927 -115.482 -6.90578 -115.482 2.66353 GPRESSAVG: 47625000 -2.12685 43.7019 -7.42758 42.414 51.4642 -117.126 -8.10121 -114.551 3.11915 TIMING: 47625000 CPU: 57854.9, 0.00907467/step Wall: 57854.9, 0.00907467/step, 5.98676 hours remaining, 3763.128906 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: 47625000 1906.4960 10265.6236 6844.3855 80.6656 -67786.8186 -485.4538 0.0000 0.0000 22048.8004 -27126.3012 311.5827 -49175.1016 -26969.0597 310.6710 -65.0438 -34.0123 311254.7964 17.4315 17.4855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47625000 PRESSURE: 47625500 91.6146 -224.635 -343.487 -224.635 180.434 228.891 -343.487 228.891 48.304 GPRESSURE: 47625500 62.7622 -151.303 -221.44 -6.95116 221.99 255.556 -371.348 260.329 77.7009 PRESSAVG: 47625500 22.3185 -20.5521 1.81206 -20.5521 -9.2128 -0.784983 1.81206 -0.784982 -22.2243 GPRESSAVG: 47625500 23.861 -20.412 1.16923 -21.1596 -8.53085 0.966236 3.66627 -2.34334 -22.4764 TIMING: 47625500 CPU: 57859.4, 0.00894876/step Wall: 57859.4, 0.00894876/step, 5.90245 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47625500 1918.9606 10383.9322 6851.7201 82.2103 -67553.9322 -680.3824 0.0000 0.0000 22041.3820 -26956.1092 311.4779 -48997.4913 -26784.3956 311.5516 106.7841 120.8178 310953.2919 -3.0395 -2.3821 PRESSURE: 47626000 -174.989 -327.821 -97.3844 -327.821 50.5438 -334.083 -97.3844 -334.083 346.926 GPRESSURE: 47626000 -274.635 -234.629 -192.516 -321.297 169.473 -451.192 40.2628 -377.127 342.019 PRESSAVG: 47626000 -24.5112 20.8819 10.2281 20.8819 17.3479 11.4893 10.2281 11.4893 19.0914 GPRESSAVG: 47626000 -25.9472 21.0477 9.58715 20.4203 15.5676 10.2987 9.52503 9.8017 19.363 TIMING: 47626000 CPU: 57863.9, 0.00895851/step Wall: 57863.9, 0.00895851/step, 5.90764 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47626000 1946.5915 10349.0319 6912.9816 89.1303 -67487.4004 -728.3556 0.0000 0.0000 21932.7560 -26985.2646 309.9429 -48918.0207 -26812.1545 311.8630 74.1601 78.9522 310559.1403 3.9761 2.9944 LDB: ============= START OF LOAD BALANCING ============== 57866.7 LDB: ============== END OF LOAD BALANCING =============== 57866.7 LDB: =============== DONE WITH MIGRATION ================ 57866.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57867.1 LDB: Largest compute 2549 load 0.039289 is 13.0% of average load 0.301422 LDB: Average compute 0.011371 is 3.8% of average load 0.301422 LDB: TIME 57867.1 LOAD: AVG 0.301422 MAX 0.326118 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57867.1 LOAD: AVG 0.301422 MAX 0.326118 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57867.1 LOAD: AVG 0.301422 MAX 0.319021 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57867.1 LDB: =============== DONE WITH MIGRATION ================ 57867.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47626500 389.331 -72.6548 109.1 -72.6548 550.627 -15.8195 109.1 -15.8195 -127.327 GPRESSURE: 47626500 383.045 -62.252 277.407 -236.765 536.902 54.3684 1.70008 39.2037 -61.4207 PRESSAVG: 47626500 -16.7249 8.78888 54.6187 8.78888 24.4778 27.56 54.6187 27.56 21.2919 GPRESSAVG: 47626500 -16.8805 8.57741 56.7517 10.4932 22.6168 27.4597 55.1918 27.8826 22.8948 TIMING: 47626500 CPU: 57868.4, 0.00901823/step Wall: 57868.4, 0.00901823/step, 5.94577 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47626500 1878.1759 10395.9426 6904.6169 92.7636 -67589.3081 -668.6527 0.0000 0.0000 21789.9423 -27196.5194 307.9247 -48986.4617 -27023.8568 311.4101 270.8772 286.1754 310517.4066 9.6816 9.5437 PRESSURE: 47627000 -314.886 98.8682 204.013 98.8682 -309.037 -219.426 204.013 -219.426 -9.17386 GPRESSURE: 47627000 -410.985 -29.0845 155.313 165.258 -323.67 -68.4526 264.992 -67.2541 62.9476 PRESSAVG: 47627000 -35.3258 -6.48701 66.7996 -6.48701 41.5876 -7.28554 66.7996 -7.28554 -3.50381 GPRESSAVG: 47627000 -36.9421 -6.07568 66.246 -7.57126 40.888 -8.20732 65.7614 -7.66214 -3.34925 TIMING: 47627000 CPU: 57872.8, 0.00892023/step Wall: 57872.8, 0.00892023/step, 5.87992 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47627000 1886.0830 10386.8266 6864.8261 78.3304 -67806.7028 -661.3515 0.0000 0.0000 21766.1315 -27485.8567 307.5882 -49251.9882 -27316.1099 310.0958 -211.0322 -223.9023 311849.3974 0.9193 0.1989 PRESSURE: 47627500 296.792 -94.1596 93.3711 -94.1596 -199.856 152.183 93.3711 152.183 -371.641 GPRESSURE: 47627500 298.407 94.6175 39.2457 -192.174 -246.049 -8.38517 312.344 185.014 -338.006 PRESSAVG: 47627500 45.5263 -24.8244 -30.4437 -24.8244 -8.16071 -86.9409 -30.4437 -86.9409 10.3193 GPRESSAVG: 47627500 46.314 -25.4954 -31.8724 -24.8577 -8.76794 -87.3265 -27.9837 -87.816 9.38713 TIMING: 47627500 CPU: 57877.3, 0.00891878/step Wall: 57877.3, 0.00891878/step, 5.87772 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47627500 1831.0824 10304.6573 6862.5745 82.6982 -67754.5010 -593.3533 0.0000 0.0000 22087.4860 -27179.3557 312.1294 -49266.8417 -27006.7644 310.2627 -91.5681 -95.2162 311961.7100 15.8950 15.6444 LDB: ============= START OF LOAD BALANCING ============== 57881 LDB: ============== END OF LOAD BALANCING =============== 57881 LDB: =============== DONE WITH MIGRATION ================ 57881 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57881.4 LDB: Largest compute 2481 load 0.039253 is 13.1% of average load 0.300035 LDB: Average compute 0.011341 is 3.8% of average load 0.300035 LDB: TIME 57881.4 LOAD: AVG 0.300035 MAX 0.320939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57881.4 LOAD: AVG 0.300035 MAX 0.320939 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57881.4 LOAD: AVG 0.300035 MAX 0.31802 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57881.4 LDB: =============== DONE WITH MIGRATION ================ 57881.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47628000 -161.239 183.519 -153.136 183.519 470.832 -58.774 -153.136 -58.774 152.076 GPRESSURE: 47628000 -19.2895 -14.7433 -299.812 122.743 257.812 86.1592 -13.3177 -113.144 297.015 PRESSAVG: 47628000 -66.4104 -1.2116 70.7374 -1.2116 30.5544 -48.4167 70.7374 -48.4167 -30.3597 GPRESSAVG: 47628000 -66.631 -2.6469 70.3183 -0.0144362 32.7723 -47.6218 68.069 -47.7952 -30.5447 TIMING: 47628000 CPU: 57881.8, 0.00896647/step Wall: 57881.8, 0.00896647/step, 5.90791 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47628000 1844.7105 10316.0331 6784.4153 79.8303 -67636.7814 -485.4085 0.0000 0.0000 21895.9263 -27201.2745 309.4224 -49097.2008 -27023.6580 310.6304 153.8897 178.5124 312511.7250 -22.0719 -21.4678 PRESSURE: 47628500 159.507 544.084 43.0107 544.084 136.054 -12.5962 43.0107 -12.5962 234.436 GPRESSURE: 47628500 67.4298 491.962 116.952 530.185 169.071 46.2663 153.669 -31.142 291.517 PRESSAVG: 47628500 -41.4736 115.431 78.8815 115.431 73.2354 -42.9687 78.8815 -42.9687 5.61403 GPRESSAVG: 47628500 -40.6973 115.041 77.3947 117.441 74.034 -42.9918 80.5967 -42.151 5.26691 TIMING: 47628500 CPU: 57886.2, 0.00885036/step Wall: 57886.2, 0.00885036/step, 5.83017 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47628500 1886.2746 10280.0476 6831.8254 74.6711 -67572.5201 -583.0898 0.0000 0.0000 21975.6259 -27107.1653 310.5487 -49082.7912 -26931.5122 310.1701 176.6656 176.0059 311455.6452 12.4586 12.8679 PRESSURE: 47629000 -69.7543 207.898 -69.3188 207.898 -157.825 493.831 -69.3188 493.831 -251.88 GPRESSURE: 47629000 -19.0632 90.5762 -1.61237 126.539 -163.42 321.313 159.147 517.263 -155.226 PRESSAVG: 47629000 -6.0527 58.344 6.9449 58.344 32.7621 -2.2732 6.9449 -2.2732 -7.55436 GPRESSAVG: 47629000 -7.51625 56.3233 5.67738 59.1327 33.9082 -4.20976 5.55709 -1.76583 -6.51773 TIMING: 47629000 CPU: 57890.7, 0.00891158/step Wall: 57890.7, 0.00891158/step, 5.86927 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47629000 1860.8591 10351.8519 6886.5464 72.8700 -67801.3002 -478.9332 0.0000 0.0000 22018.4241 -27089.6820 311.1535 -49108.1061 -26913.6512 311.4001 -159.8199 -112.5700 311814.1782 6.3850 6.6247 LDB: ============= START OF LOAD BALANCING ============== 57895.3 LDB: ============== END OF LOAD BALANCING =============== 57895.3 LDB: =============== DONE WITH MIGRATION ================ 57895.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57895.6 LDB: Largest compute 88 load 0.038022 is 12.7% of average load 0.298357 LDB: Average compute 0.011274 is 3.8% of average load 0.298357 LDB: TIME 57895.6 LOAD: AVG 0.298357 MAX 0.327414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57895.6 LOAD: AVG 0.298357 MAX 0.327414 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57895.6 LOAD: AVG 0.298357 MAX 0.315528 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57895.6 LDB: =============== DONE WITH MIGRATION ================ 57895.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47629500 -397.973 -219.919 -39.3408 -219.919 -277.678 82.2049 -39.3408 82.2049 857.439 GPRESSURE: 47629500 -366.907 -141.131 -2.75851 -57.9153 -49.7609 182.474 -34.4128 64.4269 771.514 PRESSAVG: 47629500 -25.3538 11.4074 13.3157 11.4074 -32.7515 4.28241 13.3157 4.28241 -18.7649 GPRESSAVG: 47629500 -22.678 9.87738 13.3731 11.7017 -30.5106 3.22024 12.1862 7.01759 -18.2302 TIMING: 47629500 CPU: 57895.1, 0.00889094/step Wall: 57895.1, 0.00889093/step, 5.85443 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47629500 1833.9360 10255.5364 6844.8965 93.5836 -67694.1554 -533.9581 0.0000 0.0000 22190.2916 -27009.8694 313.5822 -49200.1610 -26836.6488 311.5245 60.5961 118.2821 312042.6790 -25.6234 -23.8063 WRITING COORDINATES TO DCD FILE AT STEP 47630000 WRITING COORDINATES TO RESTART FILE AT STEP 47630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47630000 -84.3166 -124.387 197.789 -124.387 -81.3274 73.3779 197.789 73.3779 -89.3204 GPRESSURE: 47630000 -183.587 -8.78929 128.635 -49.9082 16.5401 205.519 289.327 13.9473 -9.71632 PRESSAVG: 47630000 40.0895 3.86373 22.0176 3.86373 -23.1556 -13.7517 22.0176 -13.7517 9.38049 GPRESSAVG: 47630000 39.1656 2.21331 23.157 4.6315 -23.9518 -13.3477 22.0455 -14.9288 10.9251 TIMING: 47630000 CPU: 57899.5, 0.00886239/step Wall: 57899.5, 0.0088624/step, 5.83441 hours remaining, 3763.128906 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: 47630000 1883.6611 10304.6842 6830.7081 90.1157 -67896.8492 -487.5531 0.0000 0.0000 22156.7394 -27118.4938 313.1081 -49275.2332 -26952.0969 311.8941 -84.9881 -58.9210 310717.0995 8.7714 8.7130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47630000 PRESSURE: 47630500 -8.40168 -44.5923 218.523 -44.5923 111.233 -325.656 218.523 -325.656 148.925 GPRESSURE: 47630500 169.073 -71.0844 140.427 54.9896 -38.8266 -297.981 150.937 -96.5555 197.51 PRESSAVG: 47630500 -0.904016 -3.57156 -8.44582 -3.57156 -29.1341 18.8188 -8.44582 18.8188 -25.7467 GPRESSAVG: 47630500 -0.267693 -3.00607 -7.16299 -5.05605 -29.6906 20.4808 -8.10321 18.6251 -27.6371 TIMING: 47630500 CPU: 57904, 0.00892561/step Wall: 57904, 0.00892561/step, 5.87479 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47630500 1824.3154 10294.4359 6834.5933 80.2004 -67756.4993 -617.9240 0.0000 0.0000 21996.9573 -27343.9211 310.8501 -49340.8784 -27168.3063 310.4050 83.9187 109.2521 310310.8828 -18.5949 -19.1985 LDB: ============= START OF LOAD BALANCING ============== 57909.5 LDB: ============== END OF LOAD BALANCING =============== 57909.5 LDB: =============== DONE WITH MIGRATION ================ 57909.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57909.9 LDB: Largest compute 110 load 0.037715 is 12.5% of average load 0.301922 LDB: Average compute 0.011386 is 3.8% of average load 0.301922 LDB: TIME 57909.9 LOAD: AVG 0.301922 MAX 0.329503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57909.9 LOAD: AVG 0.301922 MAX 0.329503 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57909.9 LOAD: AVG 0.301922 MAX 0.318587 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57909.9 LDB: =============== DONE WITH MIGRATION ================ 57909.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47631000 -234.52 98.4997 31.016 98.4997 145.478 -81.3981 31.016 -81.3981 -202.177 GPRESSURE: 47631000 -245.715 -59.2575 -152.027 -103.586 280.065 -97.7376 212.197 9.58218 -222.87 PRESSAVG: 47631000 -14.7668 -46.2417 -53.7903 -46.2417 -16.0674 74.2542 -53.7903 74.2542 -7.3868 GPRESSAVG: 47631000 -17.0592 -45.8277 -55.4202 -45.5138 -15.5163 72.8825 -54.0415 74.1584 -6.41599 TIMING: 47631000 CPU: 57908.5, 0.0089917/step Wall: 57908.5, 0.0089917/step, 5.91704 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47631000 1824.0762 10353.1854 6817.3603 84.5911 -67889.0075 -627.3163 0.0000 0.0000 21986.1894 -27450.9214 310.6979 -49437.1107 -27271.2981 310.0054 -97.0727 -62.8401 310938.0507 -12.7403 -12.9972 PRESSURE: 47631500 -467.352 386.934 131.101 386.934 -386.107 -50.5854 131.101 -50.5854 147.853 GPRESSURE: 47631500 -440.92 235.75 154.062 410.311 -289.107 -56.2415 94.7518 -111.735 115.814 PRESSAVG: 47631500 84.4406 -45.5325 60.0934 -45.5325 -50.3406 110.144 60.0934 110.144 -14.2868 GPRESSAVG: 47631500 84.3273 -47.3043 60.0758 -46.1847 -51.5525 110.566 58.4158 110.82 -14.2074 TIMING: 47631500 CPU: 57913, 0.00905261/step Wall: 57913, 0.00905261/step, 5.95586 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47631500 1901.0697 10385.9744 6848.4962 74.7699 -67803.2594 -746.6512 0.0000 0.0000 21875.0482 -27464.5522 309.1274 -49339.6004 -27283.5804 309.9702 -235.2023 -204.7374 310204.8981 6.6044 6.1891 PRESSURE: 47632000 -209.847 -236.246 -33.0344 -236.246 -13.667 31.774 -33.0344 31.774 -672.473 GPRESSURE: 47632000 -299.654 -287.722 36.4656 -194.178 -46.9931 -34.538 2.21035 125.267 -564.926 PRESSAVG: 47632000 -13.0077 -55.1632 9.42975 -55.1632 20.4603 40.167 9.42975 40.167 -21.6569 GPRESSAVG: 47632000 -13.2769 -52.6931 10.5595 -56.9969 20.5813 39.2787 11.4121 40.2877 -23.69 TIMING: 47632000 CPU: 57917.5, 0.00898801/step Wall: 57917.5, 0.00898801/step, 5.91211 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47632000 1812.4538 10371.7513 6894.2841 80.2720 -67870.8079 -699.1536 0.0000 0.0000 21994.7603 -27416.4399 310.8191 -49411.2002 -27247.4646 309.6726 -298.6621 -303.8576 310535.9031 -4.7348 -5.4619 PRESSURE: 47632500 -385.188 289.265 71.2754 289.265 -159.699 -126.108 71.2754 -126.108 -238.449 GPRESSURE: 47632500 -474.742 177.951 191.277 194.444 18.0058 -317.691 -13.0525 -191.987 -283.987 PRESSAVG: 47632500 41.3903 -27.3547 24.8465 -27.3547 -105.497 68.5296 24.8465 68.5296 -17.964 GPRESSAVG: 47632500 39.8962 -25.2938 23.0191 -28.0405 -104.759 70.4094 25.2107 67.3179 -17.9213 TIMING: 47632500 CPU: 57922, 0.00897709/step Wall: 57922, 0.00897709/step, 5.90368 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47632500 1899.5935 10323.8866 6852.8140 77.2222 -67957.0661 -678.7098 0.0000 0.0000 21795.9025 -27686.3571 308.0089 -49482.2597 -27518.5777 309.4279 -261.1118 -246.9077 310245.3176 -27.3570 -27.5946 LDB: ============= START OF LOAD BALANCING ============== 57923.9 LDB: ============== END OF LOAD BALANCING =============== 57923.9 LDB: =============== DONE WITH MIGRATION ================ 57923.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57924.3 LDB: Largest compute 2530 load 0.040438 is 13.5% of average load 0.300069 LDB: Average compute 0.011350 is 3.8% of average load 0.300069 LDB: TIME 57924.3 LOAD: AVG 0.300069 MAX 0.322104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57924.3 LOAD: AVG 0.300069 MAX 0.322104 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57924.3 LOAD: AVG 0.300069 MAX 0.317676 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57924.3 LDB: =============== DONE WITH MIGRATION ================ 57924.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47633000 333.473 -1.57311 -421.326 -1.57311 148.03 157.647 -421.326 157.647 120.672 GPRESSURE: 47633000 486.468 -4.48497 -276.413 -67.9864 101.616 120.394 -367.266 85.9316 45.3085 PRESSAVG: 47633000 59.4826 7.42784 -12.3637 7.42784 -48.9316 9.88944 -12.3637 9.88944 -20.9935 GPRESSAVG: 47633000 60.3079 5.66529 -11.8072 8.41647 -49.531 10.4385 -11.09 6.8601 -23.1165 TIMING: 47633000 CPU: 57926.5, 0.00900621/step Wall: 57926.5, 0.00900621/step, 5.92158 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47633000 1855.2880 10243.5104 6900.2130 79.6121 -67955.9508 -514.0848 0.0000 0.0000 21943.3320 -27448.0801 310.0923 -49391.4121 -27283.5630 307.8741 200.7247 211.1305 309901.3849 -3.4809 -4.1132 PRESSURE: 47633500 22.5198 -154.385 -302.512 -154.385 -215.789 -271.422 -302.512 -271.422 -719.803 GPRESSURE: 47633500 96.583 -108.73 -44.1099 -201.481 -325.947 -247.224 -223.35 -362.683 -566.989 PRESSAVG: 47633500 26.9642 -66.0276 40.9786 -66.0276 -7.97349 18.1188 40.9786 18.1188 -11.8399 GPRESSAVG: 47633500 26.38 -68.7071 42.7266 -67.805 -8.9286 18.2233 42.1674 17.1243 -11.401 TIMING: 47633500 CPU: 57931, 0.00894911/step Wall: 57931, 0.00894911/step, 5.8828 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47633500 1800.1013 10345.5789 6835.8689 90.3947 -67987.2865 -603.8971 0.0000 0.0000 21858.4577 -27660.7822 308.8929 -49519.2399 -27498.8069 308.1838 -304.3573 -265.4511 309762.2449 2.3836 2.0168 PRESSURE: 47634000 602.647 125.748 207.264 125.748 974.255 -24.0743 207.264 -24.0743 569.308 GPRESSURE: 47634000 691.426 19.0919 237.687 260.224 958.177 -35.7522 121.123 16.6084 516.931 PRESSAVG: 47634000 -2.97473 -89.0779 38.0928 -89.0779 5.72112 -55.1366 38.0928 -55.1366 9.70909 GPRESSAVG: 47634000 -1.94542 -90.9666 38.7685 -86.3961 3.74206 -56.1997 37.8878 -53.5962 9.73197 TIMING: 47634000 CPU: 57935.5, 0.00897907/step Wall: 57935.5, 0.00897907/step, 5.90125 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47634000 1842.4550 10393.2413 6797.4482 83.7442 -68028.5208 -395.4408 0.0000 0.0000 21759.4902 -27547.5827 307.4943 -49307.0729 -27379.9434 309.1482 715.4032 722.1781 309956.9624 4.1518 3.8429 LDB: ============= START OF LOAD BALANCING ============== 57938.3 LDB: ============== END OF LOAD BALANCING =============== 57938.3 LDB: =============== DONE WITH MIGRATION ================ 57938.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57938.7 LDB: Largest compute 2454 load 0.038792 is 12.9% of average load 0.299597 LDB: Average compute 0.011341 is 3.8% of average load 0.299597 LDB: TIME 57938.7 LOAD: AVG 0.299597 MAX 0.3305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57938.7 LOAD: AVG 0.299597 MAX 0.3305 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57938.7 LOAD: AVG 0.299597 MAX 0.317497 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57938.7 LDB: =============== DONE WITH MIGRATION ================ 57938.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47634500 -63.4853 -49.025 215.299 -49.025 -174.077 75.6651 215.299 75.6651 284.311 GPRESSURE: 47634500 191.291 -28.2137 152.294 -60.9849 -304.56 49.8843 106.944 -91.425 157.171 PRESSAVG: 47634500 -7.01316 -139.823 -21.6908 -139.823 16.5291 -59.9643 -21.6908 -59.9643 1.88119 GPRESSAVG: 47634500 -5.74717 -135.925 -22.474 -141.095 15.8133 -59.1846 -21.9919 -60.7457 2.87895 TIMING: 47634500 CPU: 57940, 0.00897937/step Wall: 57940, 0.00897937/step, 5.90019 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47634500 1873.0457 10372.1327 6814.6625 71.7291 -67894.2827 -611.2258 0.0000 0.0000 21889.0107 -27484.9278 309.3247 -49373.9385 -27319.8531 309.5716 15.5827 14.6344 310267.2224 3.7990 4.3150 WRITING COORDINATES TO DCD FILE AT STEP 47635000 WRITING COORDINATES TO RESTART FILE AT STEP 47635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47635000 -295.55 -397.073 162.435 -397.073 -221.419 -431.587 162.435 -431.587 -329.864 GPRESSURE: 47635000 -197.103 -263.127 104.14 -292.173 -317.651 -448.365 243.92 -521.833 -379.973 PRESSAVG: 47635000 58.6631 -14.7064 54.6341 -14.7064 -68.6108 -38.189 54.6341 -38.189 -5.83678 GPRESSAVG: 47635000 60.4259 -15.5274 54.2482 -16.1475 -68.9281 -36.9497 53.0908 -39.0704 -7.17782 TIMING: 47635000 CPU: 57944.6, 0.00926844/step Wall: 57944.6, 0.00926844/step, 6.08885 hours remaining, 3763.128906 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: 47635000 1840.3372 10319.3387 6880.7368 93.5341 -67902.3833 -692.3273 0.0000 0.0000 22001.7132 -27459.0506 310.9173 -49460.7638 -27285.9829 309.7121 -282.2772 -298.2425 311239.9326 -5.2615 -5.2267 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47635000 PRESSURE: 47635500 298.451 -209.507 163.733 -209.507 -734.285 166.176 163.733 166.176 -170.178 GPRESSURE: 47635500 458.032 -238.567 1.49784 -218.217 -791.543 94.9284 11.8723 -45.4077 -264.86 PRESSAVG: 47635500 -3.41135 -19.7397 31.2087 -19.7397 14.266 15.8742 31.2087 15.8742 -8.09164 GPRESSAVG: 47635500 -5.20518 -19.2109 31.8983 -22.4501 14.542 15.1079 28.1344 16.5422 -7.20171 TIMING: 47635500 CPU: 57949.1, 0.00895055/step Wall: 57949.1, 0.00895055/step, 5.87877 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47635500 1829.7754 10385.5844 6821.4461 79.3553 -67575.8096 -672.3680 0.0000 0.0000 21933.3603 -27198.6562 309.9514 -49132.0165 -27028.1733 310.7859 -202.0043 -199.4567 311499.1701 0.9210 0.7117 LDB: ============= START OF LOAD BALANCING ============== 57952.8 LDB: ============== END OF LOAD BALANCING =============== 57952.8 LDB: =============== DONE WITH MIGRATION ================ 57952.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57953.2 LDB: Largest compute 280 load 0.037741 is 12.6% of average load 0.298694 LDB: Average compute 0.011315 is 3.8% of average load 0.298694 LDB: TIME 57953.2 LOAD: AVG 0.298694 MAX 0.324931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57953.2 LOAD: AVG 0.298694 MAX 0.324931 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57953.2 LOAD: AVG 0.298694 MAX 0.31641 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57953.2 LDB: =============== DONE WITH MIGRATION ================ 57953.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47636000 712.224 -414.743 202.816 -414.743 102.321 74.9776 202.816 74.9776 221.39 GPRESSURE: 47636000 396.722 -164.198 105.98 -426.557 267.578 132.144 201.142 119.793 377.745 PRESSAVG: 47636000 -5.4245 4.92807 10.3595 4.92807 9.5202 80.3951 10.3595 80.3951 0.190061 GPRESSAVG: 47636000 -5.6436 5.1551 10.7778 5.68413 8.74347 82.6873 11.5882 79.081 -0.678712 TIMING: 47636000 CPU: 57953.6, 0.00899607/step Wall: 57953.6, 0.00899607/step, 5.90742 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47636000 1907.4655 10468.8830 6889.4146 81.1651 -67964.7386 -411.2995 0.0000 0.0000 21907.3541 -27121.7559 309.5839 -49029.1100 -26952.0246 310.7526 345.3116 347.3481 312019.0530 1.4286 0.8071 PRESSURE: 47636500 956.753 -460.084 597.554 -460.084 491.659 14.82 597.554 14.82 1072.35 GPRESSURE: 47636500 948.987 -393.759 554.945 -351.073 548.467 -124.813 606.75 208.878 1094.49 PRESSAVG: 47636500 -68.0488 -62.3229 9.8821 -62.3229 -14.7221 65.6945 9.8821 65.6945 -0.45749 GPRESSAVG: 47636500 -65.5652 -62.9262 10.5226 -64.9348 -13.6509 66.3109 9.90882 64.3616 0.556804 TIMING: 47636500 CPU: 57958, 0.00895005/step Wall: 57958, 0.00895005/step, 5.87596 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47636500 1867.5726 10379.5532 6786.3075 81.5495 -68116.3670 -234.6256 0.0000 0.0000 22011.4308 -27224.5791 311.0546 -49236.0099 -27058.8742 310.5602 840.2543 863.9822 310653.2411 -27.7428 -26.2198 PRESSURE: 47637000 -142.684 189.728 138.901 189.728 -219.473 -7.38815 138.901 -7.38815 75.0657 GPRESSURE: 47637000 -23.0866 278.433 223.946 25.7227 -187.091 -149.709 -147.27 110.55 5.93148 PRESSAVG: 47637000 14.8153 -35.2019 61.0242 -35.2019 9.4052 4.98444 61.0242 4.98444 -3.73894 GPRESSAVG: 47637000 15.7189 -37.9095 61.9122 -36.0852 9.71822 4.83134 61.633 4.78366 -2.96463 TIMING: 47637000 CPU: 57962.5, 0.00902048/step Wall: 57962.5, 0.00902048/step, 5.92094 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47637000 1865.3816 10345.1083 6837.2934 80.4151 -68038.2233 -521.9100 0.0000 0.0000 22150.2245 -27281.7105 313.0160 -49431.9350 -27107.8736 311.4347 -95.6974 -68.0822 312086.8393 6.8272 7.4908 LDB: ============= START OF LOAD BALANCING ============== 57967.2 LDB: ============== END OF LOAD BALANCING =============== 57967.2 LDB: =============== DONE WITH MIGRATION ================ 57967.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57967.5 LDB: Largest compute 280 load 0.038239 is 12.7% of average load 0.300761 LDB: Average compute 0.011342 is 3.8% of average load 0.300761 LDB: TIME 57967.5 LOAD: AVG 0.300761 MAX 0.331261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57967.5 LOAD: AVG 0.300761 MAX 0.331261 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57967.5 LOAD: AVG 0.300761 MAX 0.318544 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57967.5 LDB: =============== DONE WITH MIGRATION ================ 57967.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47637500 -115.578 129.242 -260.765 129.242 -130.784 7.13128 -260.765 7.13128 -311.456 GPRESSURE: 47637500 -74.0282 29.7675 -166.753 92.1506 -275.525 121.121 -155.992 -26.7162 -208.524 PRESSAVG: 47637500 28.4385 -17.1387 51.7621 -17.1387 -6.12022 73.8297 51.7621 73.8297 -30.8376 GPRESSAVG: 47637500 28.3366 -15.3555 50.7457 -18.4056 -6.12659 76.1676 52.8522 73.9854 -31.1635 TIMING: 47637500 CPU: 57967, 0.00896284/step Wall: 57967, 0.00896284/step, 5.88186 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47637500 1891.0329 10585.1735 6933.5867 92.2887 -68096.1869 -516.3117 0.0000 0.0000 21984.0184 -27126.3984 310.6673 -49110.4168 -26963.0027 311.5908 -185.9394 -186.0257 310412.6451 -2.8398 -2.9845 PRESSURE: 47638000 -387.17 -11.4782 175.591 -11.4782 -508.64 -299.858 175.591 -299.858 603.056 GPRESSURE: 47638000 -498.519 -141.028 92.8562 -91.3061 -226.407 -259.258 -114.346 -94.6927 480.168 PRESSAVG: 47638000 57.4221 -69.9621 1.55059 -69.9621 -53.179 16.9304 1.55059 16.9304 28.1413 GPRESSAVG: 47638000 56.9529 -69.5163 2.93622 -70.662 -51.5087 14.5859 -0.760536 15.847 27.1512 TIMING: 47638000 CPU: 57971.5, 0.00892335/step Wall: 57971.5, 0.00892335/step, 5.85471 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47638000 1890.4320 10334.8262 6856.5300 80.4630 -67844.3521 -634.3671 0.0000 0.0000 22139.4893 -27176.9787 312.8643 -49316.4680 -27005.7476 311.8549 -97.5849 -81.5861 311552.4753 10.7948 10.8651 PRESSURE: 47638500 -230.766 -8.56203 48.8988 -8.56203 -68.9553 -117.261 48.8988 -117.261 -24.2207 GPRESSURE: 47638500 -264.235 -234.634 103.725 -85.3326 114.588 -32.1606 -34.6331 -38.0703 -144.296 PRESSAVG: 47638500 -71.2635 -20.9023 68.3262 -20.9023 16.7925 4.3943 68.3262 4.3943 11.3532 GPRESSAVG: 47638500 -72.2283 -20.2878 68.5056 -19.9232 16.5366 4.31828 67.4981 4.81706 11.9017 TIMING: 47638500 CPU: 57976, 0.00895553/step Wall: 57976, 0.00895553/step, 5.87458 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47638500 1907.6815 10521.3807 6848.3729 84.2062 -67888.9096 -466.2657 0.0000 0.0000 21799.9644 -27193.5696 308.0663 -48993.5340 -27020.6593 310.2426 -107.9806 -97.9810 312140.1398 -14.3726 -14.5967 LDB: ============= START OF LOAD BALANCING ============== 57981.5 LDB: ============== END OF LOAD BALANCING =============== 57981.5 LDB: =============== DONE WITH MIGRATION ================ 57981.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57981.9 LDB: Largest compute 280 load 0.040412 is 13.5% of average load 0.299549 LDB: Average compute 0.011308 is 3.8% of average load 0.299549 LDB: TIME 57981.9 LOAD: AVG 0.299549 MAX 0.318784 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57981.9 LOAD: AVG 0.299549 MAX 0.318784 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57981.9 LOAD: AVG 0.299549 MAX 0.317456 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57981.9 LDB: =============== DONE WITH MIGRATION ================ 57981.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47639000 -14.5979 313.54 -361.443 313.54 341.747 259.05 -361.443 259.05 93.487 GPRESSURE: 47639000 65.8264 307.045 -288.05 113.737 462.907 291.383 -362.009 104.017 -78.5822 PRESSAVG: 47639000 -26.5298 -31.2875 -10.9824 -31.2875 -20.1299 29.4382 -10.9824 29.4382 -0.218418 GPRESSAVG: 47639000 -26.5169 -31.3387 -7.80636 -31.9004 -19.9921 29.4239 -10.7932 29.0824 -0.778953 TIMING: 47639000 CPU: 57980.5, 0.00899234/step Wall: 57980.5, 0.00899235/step, 5.89748 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47639000 1852.0813 10434.7875 6806.3744 82.6302 -67642.3377 -630.1137 0.0000 0.0000 22107.0536 -26989.5245 312.4059 -49096.5780 -26807.8094 311.1341 140.2119 150.0505 310788.0611 -15.6260 -15.7627 PRESSURE: 47639500 -47.681 -233.866 -282.371 -233.866 248.427 -69.6112 -282.371 -69.6112 -380.005 GPRESSURE: 47639500 108.535 -75.4549 -241.58 -343.892 218.639 -145.893 -167.401 -153.714 -398.87 PRESSAVG: 47639500 37.8693 -55.7908 -13.663 -55.7908 -73.3906 42.9811 -13.663 42.9811 17.1276 GPRESSAVG: 47639500 36.6069 -56.6101 -13.309 -56.8151 -74.4439 41.8415 -11.361 44.6612 18.0607 TIMING: 47639500 CPU: 57984.9, 0.00896231/step Wall: 57984.9, 0.00896231/step, 5.87654 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47639500 1850.9180 10462.4441 6788.3074 78.2811 -67523.0501 -785.8859 0.0000 0.0000 21933.2135 -27195.7719 309.9493 -49128.9853 -27015.0628 311.5315 -59.7532 -23.8989 311354.2657 -6.1312 -6.5921 WRITING COORDINATES TO DCD FILE AT STEP 47640000 WRITING COORDINATES TO RESTART FILE AT STEP 47640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47640000 130.677 -293.179 227.83 -293.179 -452.256 250.645 227.83 250.645 154.891 GPRESSURE: 47640000 102.905 -421.764 47.6989 -313.202 -288.202 186.946 301.728 487.088 37.2654 PRESSAVG: 47640000 0.928433 -87.2188 63.8194 -87.2188 43.0819 67.8971 63.8194 67.8971 -3.13498 GPRESSAVG: 47640000 -1.28505 -90.364 66.3341 -84.6369 41.7878 67.8123 65.4044 65.4687 -1.89919 TIMING: 47640000 CPU: 57989.4, 0.00894987/step Wall: 57989.4, 0.00894986/step, 5.86713 hours remaining, 3763.128906 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: 47640000 1882.3545 10305.2071 6740.2368 86.8898 -67615.7623 -715.8849 0.0000 0.0000 22077.4156 -27239.5434 311.9871 -49316.9590 -27074.3524 310.4968 -55.5626 -49.3439 310901.3495 13.6251 12.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47640000 PRESSURE: 47640500 -168.281 -124.463 -554.032 -124.463 -370.189 109.415 -554.032 109.415 -472.624 GPRESSURE: 47640500 -201.601 27.0559 -362.285 -16.3819 -280.524 65.7 -300.061 34.6189 -547.985 PRESSAVG: 47640500 -7.00107 -10.0068 -34.9643 -10.0068 10.6291 32.9507 -34.9643 32.9507 1.60761 GPRESSAVG: 47640500 -6.92609 -6.84472 -33.9987 -9.79397 10.8686 32.0036 -34.346 32.6263 0.677405 TIMING: 47640500 CPU: 57993.9, 0.00893343/step Wall: 57993.9, 0.00893343/step, 5.85512 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47640500 1892.1862 10284.7067 6833.2665 82.8722 -67536.6254 -833.3577 0.0000 0.0000 21669.8145 -27607.1371 306.2271 -49276.9516 -27438.1206 309.5023 -337.0313 -343.3699 311580.8009 1.7452 1.5400 LDB: ============= START OF LOAD BALANCING ============== 57995.8 LDB: ============== END OF LOAD BALANCING =============== 57995.8 LDB: =============== DONE WITH MIGRATION ================ 57995.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 57996.2 LDB: Largest compute 2549 load 0.037648 is 12.5% of average load 0.301267 LDB: Average compute 0.011397 is 3.8% of average load 0.301267 LDB: TIME 57996.2 LOAD: AVG 0.301267 MAX 0.329766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 57996.2 LOAD: AVG 0.301267 MAX 0.329766 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 57996.2 LOAD: AVG 0.301267 MAX 0.319152 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 57996.2 LDB: =============== DONE WITH MIGRATION ================ 57996.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47641000 3.39138 -6.2724 32.5803 -6.2724 -432.957 -19.8124 32.5803 -19.8124 417.209 GPRESSURE: 47641000 5.69672 85.1572 131.715 128.373 -304.487 50.4939 60.105 78.74 360.027 PRESSAVG: 47641000 -11.943 6.85952 22.8309 6.85952 32.7626 40.4271 22.8309 40.4271 -28.8538 GPRESSAVG: 47641000 -11.4222 4.89919 21.2403 7.19483 31.7 39.2386 24.8426 41.5925 -29.1253 TIMING: 47641000 CPU: 57998.4, 0.00896062/step Wall: 57998.4, 0.00896062/step, 5.8717 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47641000 1889.2558 10601.2678 6796.7401 82.4639 -67965.9771 -625.6426 0.0000 0.0000 21857.9447 -27363.9473 308.8857 -49221.8920 -27207.7383 309.7792 -4.1187 20.4124 309434.0081 -2.6781 -2.9491 PRESSURE: 47641500 -62.5393 14.4693 -269.414 14.4693 139.783 289.482 -269.414 289.482 -200.091 GPRESSURE: 47641500 112.881 3.48915 -20.3804 -242.346 -98.3688 239.002 -115.192 388.39 -142.297 PRESSAVG: 47641500 33.1176 22.6059 56.4084 22.6059 -59.6762 21.8079 56.4084 21.8079 23.5885 GPRESSAVG: 47641500 32.9706 22.7565 58.942 21.557 -59.228 21.5365 55.14 21.6284 23.5345 TIMING: 47641500 CPU: 58002.8, 0.00896506/step Wall: 58002.8, 0.00896506/step, 5.87336 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47641500 1898.1716 10327.9360 6815.0314 94.3996 -68014.4201 -715.8666 0.0000 0.0000 21897.4268 -27697.3212 309.4436 -49594.7480 -27523.3273 309.9285 -40.9492 -42.5950 309965.6247 -0.9900 -0.9077 PRESSURE: 47642000 389.037 -430.907 46.9803 -430.907 421.611 22.6616 46.9803 22.6616 275.596 GPRESSURE: 47642000 423.16 -417.805 -97.0479 -177.751 442.859 37.5274 -59.7558 -78.8156 347.696 PRESSAVG: 47642000 36.5617 -56.2146 -17.8557 -56.2146 -6.39295 53.6236 -17.8557 53.6236 25.6963 GPRESSAVG: 47642000 35.1751 -55.6792 -18.5417 -54.9486 -7.33312 53.9995 -17.6136 52.7164 26.5869 TIMING: 47642000 CPU: 58007.3, 0.00899519/step Wall: 58007.3, 0.00899519/step, 5.89185 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47642000 1868.2937 10392.5648 6852.6861 95.0978 -68013.6989 -603.3990 0.0000 0.0000 21916.8773 -27491.5783 309.7185 -49408.4556 -27330.3493 309.5645 362.0812 404.5719 308826.8098 18.6217 18.1430 LDB: ============= START OF LOAD BALANCING ============== 58010.2 LDB: ============== END OF LOAD BALANCING =============== 58010.2 LDB: =============== DONE WITH MIGRATION ================ 58010.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58010.6 LDB: Largest compute 2549 load 0.038300 is 12.7% of average load 0.301887 LDB: Average compute 0.011417 is 3.8% of average load 0.301887 LDB: TIME 58010.6 LOAD: AVG 0.301887 MAX 0.330485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58010.6 LOAD: AVG 0.301887 MAX 0.330485 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58010.6 LOAD: AVG 0.301887 MAX 0.319952 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58010.6 LDB: =============== DONE WITH MIGRATION ================ 58010.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47642500 -3.61505 9.42849 -88.1957 9.42849 -247.149 -66.1646 -88.1957 -66.1646 395.366 GPRESSURE: 47642500 -41.8467 -37.6745 -90.9447 -100.352 -190.233 39.2288 -108.224 -41.1318 477.493 PRESSAVG: 47642500 25.7807 -42.6182 13.6591 -42.6182 -48.7248 16.9079 13.6591 16.9079 -13.5583 GPRESSAVG: 47642500 24.6188 -43.409 15.403 -41.6229 -48.5694 19.2103 13.5357 16.6119 -15.017 TIMING: 47642500 CPU: 58011.8, 0.00900068/step Wall: 58011.8, 0.00900068/step, 5.89419 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47642500 1900.7400 10381.4654 6826.2510 97.6717 -67742.0231 -706.6379 0.0000 0.0000 22052.0665 -27190.4665 311.6289 -49242.5330 -27024.8019 311.3867 48.2009 81.8044 310468.2291 -12.1674 -12.9892 PRESSURE: 47643000 251.146 -97.0242 80.8395 -97.0242 5.3901 -73.8075 80.8395 -73.8075 -83.6358 GPRESSURE: 47643000 147.7 -119.103 11.9851 -196.705 39.1707 65.047 41.7452 147.218 10.1068 PRESSAVG: 47643000 -20.3694 -71.9112 25.6774 -71.9112 54.5748 -14.8931 25.6774 -14.8931 -5.4819 GPRESSAVG: 47643000 -21.1592 -69.7611 24.8154 -71.9202 53.6622 -14.7178 24.7303 -12.3777 -5.43051 TIMING: 47643000 CPU: 58016.3, 0.00898616/step Wall: 58016.3, 0.00898616/step, 5.88344 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47643000 1866.9101 10454.6024 6833.2904 85.0163 -67638.3530 -793.3646 0.0000 0.0000 22031.8031 -27160.0952 311.3425 -49191.8983 -26985.7777 312.7675 57.6335 65.6591 309792.6174 9.5745 9.0242 PRESSURE: 47643500 242.086 -0.0158813 -514.589 -0.0158813 -187.861 204.219 -514.589 204.219 -304.778 GPRESSURE: 47643500 214.549 135.858 -395.254 -142.118 -245.882 283.217 -463.198 49.5924 -234.829 PRESSAVG: 47643500 -20.6301 -70.4192 33.81 -70.4192 -4.29571 -6.41227 33.81 -6.41226 22.4134 GPRESSAVG: 47643500 -20.9617 -71.0917 33.7191 -70.9094 -5.15008 -6.60813 33.1378 -6.97873 22.3391 TIMING: 47643500 CPU: 58020.8, 0.00899804/step Wall: 58020.8, 0.00899804/step, 5.88997 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47643500 1869.6942 10297.1657 6867.4031 85.7188 -67614.6132 -772.6494 0.0000 0.0000 21814.8665 -27452.4143 308.2769 -49267.2807 -27277.7603 311.4146 -83.5178 -88.7206 309601.7869 -0.8374 -1.2575 LDB: ============= START OF LOAD BALANCING ============== 58024.6 LDB: ============== END OF LOAD BALANCING =============== 58024.6 LDB: =============== DONE WITH MIGRATION ================ 58024.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58024.9 LDB: Largest compute 280 load 0.043686 is 14.5% of average load 0.301767 LDB: Average compute 0.011406 is 3.8% of average load 0.301767 LDB: TIME 58024.9 LOAD: AVG 0.301767 MAX 0.323155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58024.9 LOAD: AVG 0.301767 MAX 0.323155 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58024.9 LOAD: AVG 0.301767 MAX 0.31928 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58024.9 LDB: =============== DONE WITH MIGRATION ================ 58024.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47644000 -217.444 111.706 -7.06273 111.706 -239.632 31.7004 -7.06273 31.7004 -565.917 GPRESSURE: 47644000 -281.04 51.55 118.936 111.983 -208.672 37.9331 50.3753 145.271 -511.343 PRESSAVG: 47644000 4.67768 -6.36164 5.97138 -6.36164 22.5624 13.2607 5.97138 13.2607 10.5827 GPRESSAVG: 47644000 5.82339 -5.67109 5.0926 -8.43484 21.9543 14.0341 6.28409 10.0081 11.4875 TIMING: 47644000 CPU: 58025.3, 0.00893117/step Wall: 58025.3, 0.00893117/step, 5.84495 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47644000 1897.2473 10473.4244 6761.2400 90.5232 -67787.3077 -828.9323 0.0000 0.0000 22255.0529 -27138.7522 314.4974 -49393.8050 -26973.1351 310.8397 -340.9978 -333.6849 310077.9251 12.6076 13.0884 PRESSURE: 47644500 -381.327 61.0097 -247.085 61.0097 136.05 -111.089 -247.085 -111.089 -485.389 GPRESSURE: 47644500 -377.738 87.474 -194.176 -18.9253 126.234 33.481 -154.922 -97.9385 -411.149 PRESSAVG: 47644500 54.7292 -80.6581 22.4089 -80.6581 6.72889 24.5414 22.4089 24.5414 -11.1758 GPRESSAVG: 47644500 55.4749 -81.7701 22.7757 -81.4209 6.34315 24.2969 23.9998 23.006 -10.3257 TIMING: 47644500 CPU: 58029.8, 0.00891108/step Wall: 58029.8, 0.00891108/step, 5.83057 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47644500 1903.8612 10270.8513 6815.6204 96.9543 -67735.9949 -689.2784 0.0000 0.0000 21964.7684 -27373.2176 310.3952 -49337.9860 -27193.3154 311.7643 -243.5556 -220.8841 310715.9358 16.7607 17.1641 WRITING COORDINATES TO DCD FILE AT STEP 47645000 WRITING COORDINATES TO RESTART FILE AT STEP 47645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47645000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47645000 220.744 225.558 8.37432 225.558 -454.87 1.38632 8.37432 1.38632 -1.18891 GPRESSURE: 47645000 246.952 81.2552 -12.1112 278.161 -456.355 -55.3172 310.423 202.97 4.861 PRESSAVG: 47645000 60.0374 33.1503 35.3294 33.1503 -35.5313 -10.4204 35.3294 -10.4204 23.3306 GPRESSAVG: 47645000 59.0568 32.3969 34.7501 34.2208 -35.0154 -8.8469 37.1717 -11.1156 22.9753 TIMING: 47645000 CPU: 58034.2, 0.00893227/step Wall: 58034.2, 0.00893227/step, 5.84319 hours remaining, 3763.128906 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: 47645000 1896.1178 10377.1106 6823.1089 73.9405 -67801.0438 -648.0869 0.0000 0.0000 21885.1953 -27393.6575 309.2707 -49278.8528 -27226.5124 310.1941 -78.4384 -68.1804 309333.0003 15.9456 15.6722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47645000 LDB: ============= START OF LOAD BALANCING ============== 58038.9 LDB: ============== END OF LOAD BALANCING =============== 58038.9 LDB: =============== DONE WITH MIGRATION ================ 58038.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58039.2 LDB: Largest compute 280 load 0.040401 is 13.4% of average load 0.300762 LDB: Average compute 0.011393 is 3.8% of average load 0.300762 LDB: TIME 58039.2 LOAD: AVG 0.300762 MAX 0.33027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58039.2 LOAD: AVG 0.300762 MAX 0.33027 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58039.2 LOAD: AVG 0.300762 MAX 0.318374 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58039.2 LDB: =============== DONE WITH MIGRATION ================ 58039.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47645500 -294.335 10.1402 -155.229 10.1402 278.839 -274.358 -155.229 -274.358 320.558 GPRESSURE: 47645500 -186.225 -110.455 -116.906 -44.8482 288.677 -130.666 -147.091 -286.184 224.897 PRESSAVG: 47645500 -83.2717 -54.5556 -10.8498 -54.5556 35.3431 -37.0431 -10.8498 -37.0431 4.48318 GPRESSAVG: 47645500 -83.2432 -55.941 -10.9321 -53.7396 36.2464 -36.3368 -12.096 -38.7066 3.54003 TIMING: 47645500 CPU: 58038.7, 0.00896674/step Wall: 58038.7, 0.00896674/step, 5.8645 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47645500 1813.6313 10477.1521 6830.0757 86.7190 -67766.3125 -723.0265 0.0000 0.0000 21854.7536 -27427.0073 308.8406 -49281.7609 -27263.4601 309.9970 101.6874 109.1166 309800.9150 -14.4818 -14.4856 PRESSURE: 47646000 208.597 -121.867 -128.793 -121.867 550.079 139.339 -128.793 139.339 -23.499 GPRESSURE: 47646000 308.026 -131.984 -115.012 -151.38 430.453 328.074 -120.549 -131.677 -25.8573 PRESSAVG: 47646000 10.7083 -29.2583 31.1967 -29.2583 -41.8748 0.331869 31.1967 0.331869 -13.4091 GPRESSAVG: 47646000 9.41327 -28.3862 31.4711 -31.5879 -44.4364 1.03711 33.0233 1.0941 -12.2891 TIMING: 47646000 CPU: 58043.1, 0.00886909/step Wall: 58043.1, 0.00886909/step, 5.7994 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47646000 1825.6763 10409.1124 6765.4867 95.7629 -67667.1014 -717.1643 0.0000 0.0000 21842.2167 -27446.0106 308.6634 -49288.2273 -27272.9492 311.2310 245.0591 237.5407 310145.0125 -14.8585 -15.7707 PRESSURE: 47646500 148.393 141.061 148.881 141.061 675.107 284.853 148.881 284.853 -73.5661 GPRESSURE: 47646500 88.9736 84.6126 139.753 195.397 616.185 162.533 484.659 -8.28373 46.9179 PRESSAVG: 47646500 -67.2844 21.3481 -7.32577 21.3481 58.503 -57.6018 -7.32577 -57.6018 8.94612 GPRESSAVG: 47646500 -66.8147 23.3757 -8.05307 22.8972 59.0783 -57.5933 -9.25453 -55.5506 9.90933 TIMING: 47646500 CPU: 58047.6, 0.00898453/step Wall: 58047.6, 0.00898453/step, 5.87363 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47646500 1804.6383 10341.9919 6786.4223 76.8491 -67770.2452 -762.2610 0.0000 0.0000 21901.3416 -27621.2630 309.4989 -49522.6046 -27452.6558 309.4452 249.9779 250.6921 309921.3782 0.0549 0.7243 LDB: ============= START OF LOAD BALANCING ============== 58053.2 LDB: ============== END OF LOAD BALANCING =============== 58053.2 LDB: =============== DONE WITH MIGRATION ================ 58053.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58053.6 LDB: Largest compute 280 load 0.040070 is 13.2% of average load 0.302505 LDB: Average compute 0.011413 is 3.8% of average load 0.302505 LDB: TIME 58053.6 LOAD: AVG 0.302505 MAX 0.333932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58053.6 LOAD: AVG 0.302505 MAX 0.333932 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58053.6 LOAD: AVG 0.302505 MAX 0.320335 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58053.6 LDB: =============== DONE WITH MIGRATION ================ 58053.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47647000 352.198 364.818 -56.5801 364.818 293.907 323.327 -56.5801 323.327 -141.577 GPRESSURE: 47647000 557.892 401.379 -193.7 79.5872 107.605 215.206 187.286 411.873 -97.6227 PRESSAVG: 47647000 -32.1097 29.4834 -1.9534 29.4834 83.9247 -27.4109 -1.9534 -27.4109 -6.55039 GPRESSAVG: 47647000 -32.4395 30.5369 -1.67592 26.3344 81.906 -27.5344 -4.28057 -26.0675 -6.076 TIMING: 47647000 CPU: 58052.2, 0.00904627/step Wall: 58052.2, 0.00904627/step, 5.91275 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47647000 1866.2618 10383.4024 6825.8755 92.1476 -67843.6575 -657.2269 0.0000 0.0000 21840.9405 -27492.2566 308.6454 -49333.1972 -27325.4891 309.7628 168.1759 189.2912 309615.7908 15.0882 14.4635 PRESSURE: 47647500 352.914 248.266 -79.2482 248.266 659.584 -316.666 -79.2482 -316.666 109.909 GPRESSURE: 47647500 449.213 319.859 -96.5434 130.494 618.319 -230.576 12.1062 -215.145 124.285 PRESSAVG: 47647500 -32.1887 -42.0223 -87.7467 -42.0223 -26.483 -72.6951 -87.7467 -72.6951 -1.23135 GPRESSAVG: 47647500 -32.2963 -41.436 -86.9818 -41.0745 -23.5829 -72.3116 -89.2519 -72.5798 -0.261122 TIMING: 47647500 CPU: 58056.7, 0.00901539/step Wall: 58056.7, 0.00901539/step, 5.89131 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47647500 1929.3738 10308.2863 6782.0068 89.5505 -68055.6404 -379.7135 0.0000 0.0000 22104.5098 -27221.6267 312.3700 -49326.1365 -27044.8960 310.2610 374.1356 397.2723 310588.7492 -19.9677 -18.7135 PRESSURE: 47648000 -734.627 127.415 -318.33 127.415 -449.777 -209.669 -318.33 -209.669 -408.588 GPRESSURE: 47648000 -781.211 152.065 -242.692 146.316 -261.173 -226.735 -283.256 -174.308 -522.413 PRESSAVG: 47648000 -30.492 -3.76236 -23.2287 -3.76236 61.4936 -15.2739 -23.2287 -15.2739 2.88468 GPRESSAVG: 47648000 -29.7935 -2.87821 -23.8005 -4.31841 63.6594 -16.0632 -20.3426 -13.9968 5.14845 TIMING: 47648000 CPU: 58061.1, 0.00890177/step Wall: 58061.1, 0.00890177/step, 5.81582 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47648000 1831.4328 10343.5319 6738.3492 75.8791 -67759.9230 -863.9760 0.0000 0.0000 22085.7966 -27548.9093 312.1055 -49634.7059 -27377.1948 310.2915 -530.9975 -521.5989 309844.9563 11.2954 13.0048 PRESSURE: 47648500 234.327 220.701 306.561 220.701 464.302 -49.9222 306.561 -49.9222 1215.87 GPRESSURE: 47648500 367.525 83.3559 144.527 170.018 572.572 -97.7107 202.448 189.086 1109.61 PRESSAVG: 47648500 -42.7663 -5.44148 -16.5397 -5.44148 -12.0054 -54.802 -16.5397 -54.802 18.3767 GPRESSAVG: 47648500 -42.0909 -5.9137 -16.8758 -6.15766 -10.5424 -54.1248 -17.737 -55.6635 17.6938 TIMING: 47648500 CPU: 58065.6, 0.00895287/step Wall: 58065.6, 0.00895287/step, 5.84796 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47648500 1842.2771 10300.0515 6791.1602 82.4868 -67830.2532 -415.1637 0.0000 0.0000 21854.8172 -27374.6242 308.8415 -49229.4413 -27201.2245 309.8181 638.1673 683.2349 310554.2711 -12.1317 -11.6465 LDB: ============= START OF LOAD BALANCING ============== 58067.5 LDB: ============== END OF LOAD BALANCING =============== 58067.5 LDB: =============== DONE WITH MIGRATION ================ 58067.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58067.9 LDB: Largest compute 2481 load 0.039279 is 13.1% of average load 0.300109 LDB: Average compute 0.011337 is 3.8% of average load 0.300109 LDB: TIME 58067.9 LOAD: AVG 0.300109 MAX 0.326148 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58067.9 LOAD: AVG 0.300109 MAX 0.326148 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58067.9 LOAD: AVG 0.300109 MAX 0.318062 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58067.9 LDB: =============== DONE WITH MIGRATION ================ 58067.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47649000 -294.725 271.756 -104.733 271.756 -517.774 182.632 -104.733 182.632 -118.155 GPRESSURE: 47649000 -296.586 108.815 89.9118 391.292 -447.669 114.643 -122.499 -36.1913 -163.579 PRESSAVG: 47649000 -66.7442 -33.0671 33.0313 -33.0671 25.1431 0.354735 33.0313 0.354735 48.4867 GPRESSAVG: 47649000 -65.0939 -32.7748 32.8259 -32.22 25.7016 1.19792 34.4158 0.108922 47.5452 TIMING: 47649000 CPU: 58070.1, 0.00891987/step Wall: 58070.1, 0.00891987/step, 5.82517 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47649000 1828.8984 10325.5590 6837.7067 89.0282 -67729.3623 -850.9691 0.0000 0.0000 22008.5361 -27490.6029 311.0137 -49499.1390 -27319.4938 308.8539 -310.2178 -302.6112 310396.2501 2.2952 2.7176 PRESSURE: 47649500 112.074 89.5946 -156.332 89.5946 20.183 152.324 -156.332 152.324 -266.191 GPRESSURE: 47649500 154.728 71.3172 -159.33 135.291 63.6585 110.95 -200.874 198.053 -249.891 PRESSAVG: 47649500 -44.4747 -53.5924 0.35146 -53.5924 67.2731 -28.1742 0.351461 -28.1742 8.74091 GPRESSAVG: 47649500 -43.9734 -53.2391 -0.253398 -53.0859 66.8323 -27.6461 0.196703 -29.3563 9.51564 TIMING: 47649500 CPU: 58074.5, 0.00897142/step Wall: 58074.5, 0.00897142/step, 5.85759 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47649500 1858.3432 10174.6777 6754.4026 77.9932 -67893.4660 -519.3747 0.0000 0.0000 22126.8556 -27420.5683 312.6858 -49547.4240 -27243.9125 309.8680 -44.6447 -10.5014 312019.7668 10.5131 10.7915 WRITING COORDINATES TO DCD FILE AT STEP 47650000 WRITING COORDINATES TO RESTART FILE AT STEP 47650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47650000 -417.158 -252.112 31.2337 -252.112 -306.609 -369.206 31.2337 -369.206 -362.3 GPRESSURE: 47650000 -394.896 -180.159 -73.868 -235.795 -367.609 -363.418 -15.4899 -251.26 -220.576 PRESSAVG: 47650000 -43.4156 -45.5588 37.3118 -45.5588 9.68586 -28.2291 37.3118 -28.2291 9.52378 GPRESSAVG: 47650000 -42.4516 -43.7826 37.8407 -45.8018 8.21072 -28.3893 37.2704 -28.9063 10.1465 TIMING: 47650000 CPU: 58079.1, 0.00909316/step Wall: 58079.1, 0.00909316/step, 5.93581 hours remaining, 3763.128906 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: 47650000 1925.6080 10320.1759 6847.1989 80.2402 -67657.0060 -658.6994 0.0000 0.0000 21841.7662 -27300.7162 308.6570 -49142.4824 -27137.8377 309.6395 -362.0224 -327.6936 311298.8916 -8.0687 -8.0315 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47650000 LDB: ============= START OF LOAD BALANCING ============== 58082 LDB: ============== END OF LOAD BALANCING =============== 58082 LDB: =============== DONE WITH MIGRATION ================ 58082 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58082.3 LDB: Largest compute 280 load 0.039297 is 13.1% of average load 0.300089 LDB: Average compute 0.011348 is 3.8% of average load 0.300089 LDB: TIME 58082.4 LOAD: AVG 0.300089 MAX 0.330563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58082.4 LOAD: AVG 0.300089 MAX 0.330563 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58082.4 LOAD: AVG 0.300089 MAX 0.317958 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58082.4 LDB: =============== DONE WITH MIGRATION ================ 58082.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47650500 258.182 -98.1041 439.684 -98.1041 -429.278 210.079 439.684 210.079 269.669 GPRESSURE: 47650500 240.598 -197.072 438.964 -204.023 -393.436 228.283 546.874 279.232 370.622 PRESSAVG: 47650500 15.4083 -10.4833 46.1634 -10.4833 42.3187 46.9703 46.1634 46.9703 24.168 GPRESSAVG: 47650500 15.9582 -8.46346 46.0187 -10.6991 43.9783 45.2179 47.7661 47.5341 25.7063 TIMING: 47650500 CPU: 58083.6, 0.0091039/step Wall: 58083.6, 0.00910389/step, 5.94156 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47650500 1845.1965 10353.3779 6839.2890 80.4942 -67741.2903 -660.6771 0.0000 0.0000 22058.1319 -27225.4780 311.7146 -49283.6098 -27046.9501 310.7357 32.8578 72.5950 311075.2391 27.2983 28.5476 PRESSURE: 47651000 85.1786 204.017 159.611 204.017 -184.192 -200.65 159.611 -200.65 -92.9661 GPRESSURE: 47651000 81.6762 318.976 116.892 300.148 -174.611 -227.818 287.381 -164.795 -28.8714 PRESSAVG: 47651000 12.5291 22.7621 -26.4573 22.7621 21.0488 109.068 -26.4573 109.068 -16.1005 GPRESSAVG: 47651000 13.1173 22.2241 -26.2228 24.5991 19.3289 110.363 -24.8165 108.628 -16.6296 TIMING: 47651000 CPU: 58088.1, 0.00896947/step Wall: 58088.1, 0.00896947/step, 5.85258 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47651000 1842.2320 10449.0444 6924.6705 75.7635 -68016.7033 -560.9976 0.0000 0.0000 21976.3662 -27309.6242 310.5591 -49285.9904 -27146.9830 310.0652 -63.9930 -40.6022 312370.1543 5.8258 5.2722 PRESSURE: 47651500 -927.463 -297.285 -256.711 -297.285 -466.016 -67.2751 -256.711 -67.2751 -665.571 GPRESSURE: 47651500 -819.063 -218.517 -268.394 -381.322 -349.104 -129.009 -294.034 -48.9262 -834.827 PRESSAVG: 47651500 17.1986 -4.41543 34.4858 -4.41543 15.5817 18.2771 34.4858 18.2771 19.6325 GPRESSAVG: 47651500 17.6385 -7.71726 35.4275 -3.2989 15.2517 16.5523 34.1206 17.441 20.6207 TIMING: 47651500 CPU: 58092.6, 0.00892058/step Wall: 58092.6, 0.00892058/step, 5.81944 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47651500 1866.9464 10423.9412 6824.7630 86.3986 -67622.2694 -696.1995 0.0000 0.0000 21815.9841 -27300.4355 308.2927 -49116.4196 -27135.0557 309.6440 -686.3498 -667.6643 311482.0026 17.4710 17.8370 LDB: ============= START OF LOAD BALANCING ============== 58096.3 LDB: ============== END OF LOAD BALANCING =============== 58096.3 LDB: =============== DONE WITH MIGRATION ================ 58096.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58096.6 LDB: Largest compute 88 load 0.037893 is 12.7% of average load 0.299363 LDB: Average compute 0.011342 is 3.8% of average load 0.299363 LDB: TIME 58096.6 LOAD: AVG 0.299363 MAX 0.321025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58096.6 LOAD: AVG 0.299363 MAX 0.321025 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58096.7 LOAD: AVG 0.299363 MAX 0.317003 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58096.7 LDB: =============== DONE WITH MIGRATION ================ 58096.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47652000 25.6309 28.9577 269.618 28.9577 511.901 139.824 269.618 139.824 -526.943 GPRESSURE: 47652000 97.6443 193.39 290.237 -24.0763 456.183 197.805 228.432 61.2183 -538.919 PRESSAVG: 47652000 -26.007 13.1004 9.09228 13.1004 45.6481 50.8928 9.09228 50.8928 -4.635 GPRESSAVG: 47652000 -28.0667 12.7744 10.6897 10.2887 45.4446 50.5647 9.29145 51.9908 -5.25632 TIMING: 47652000 CPU: 58097, 0.00886924/step Wall: 58097, 0.00886924/step, 5.78472 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47652000 1849.5917 10306.4788 6801.4662 78.8977 -67764.5957 -628.0969 0.0000 0.0000 21747.4448 -27608.8135 307.3241 -49356.2582 -27443.4728 309.0437 3.5299 4.9693 310874.6218 5.0020 4.0405 PRESSURE: 47652500 67.2659 181.388 188.689 181.388 574.515 -9.5281 188.689 -9.5281 175.507 GPRESSURE: 47652500 177.386 145.221 24.2108 180.784 540.33 -62.4078 338.831 86.9819 145.628 PRESSAVG: 47652500 0.307483 -12.1794 47.3309 -12.1794 71.6455 41.3264 47.3309 41.3264 -27.9146 GPRESSAVG: 47652500 0.999817 -11.0437 45.6689 -10.5502 72.3914 39.8338 49.8931 40.1719 -28.1625 TIMING: 47652500 CPU: 58101.5, 0.00889222/step Wall: 58101.5, 0.00889223/step, 5.79847 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47652500 1841.5994 10238.0562 6838.4843 80.8387 -67759.9019 -730.0527 0.0000 0.0000 21856.4982 -27634.4779 308.8652 -49490.9760 -27468.7674 308.5766 272.4295 287.7813 310206.3886 14.6795 15.0762 PRESSURE: 47653000 425.171 270.427 -105.961 270.427 -292.362 33.118 -105.961 33.118 -785.353 GPRESSURE: 47653000 336.186 167.944 -172.847 317.999 -215.811 -83.6488 181.204 -95.2673 -754.169 PRESSAVG: 47653000 -0.492726 13.8578 31.4301 13.8578 7.94688 57.5605 31.4301 57.5605 -14.498 GPRESSAVG: 47653000 -1.21106 14.5003 33.0301 11.7708 6.2906 59.124 28.0162 57.4008 -14.5456 TIMING: 47653000 CPU: 58105.9, 0.00889386/step Wall: 58105.9, 0.00889386/step, 5.7983 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47653000 1830.6311 10350.4487 6845.1209 75.0455 -67767.6083 -718.9905 0.0000 0.0000 21926.8526 -27458.5000 309.8594 -49385.3526 -27278.2381 308.4622 -217.5146 -211.2645 312302.9636 -2.3479 -3.1554 LDB: ============= START OF LOAD BALANCING ============== 58110.5 LDB: ============== END OF LOAD BALANCING =============== 58110.5 LDB: =============== DONE WITH MIGRATION ================ 58110.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58110.9 LDB: Largest compute 116 load 0.038985 is 13.0% of average load 0.299868 LDB: Average compute 0.011322 is 3.8% of average load 0.299868 LDB: TIME 58110.9 LOAD: AVG 0.299868 MAX 0.320659 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58110.9 LOAD: AVG 0.299868 MAX 0.320659 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58110.9 LOAD: AVG 0.299868 MAX 0.317179 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58110.9 LDB: =============== DONE WITH MIGRATION ================ 58110.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47653500 133.34 -379.193 92.793 -379.193 -157.47 -28.3793 92.793 -28.3793 205.511 GPRESSURE: 47653500 238.857 -429.302 150.282 -80.2321 -133.609 -285.984 -77.0135 140.622 108.508 PRESSAVG: 47653500 4.11822 13.672 -3.32301 13.672 -6.34092 29.4278 -3.32301 29.4278 -11.5061 GPRESSAVG: 47653500 4.63227 15.0877 -4.3617 14.047 -5.95836 28.584 -5.75964 31.4762 -11.4745 TIMING: 47653500 CPU: 58110.4, 0.00893894/step Wall: 58110.4, 0.00893894/step, 5.82645 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47653500 1895.7646 10299.4899 6828.3593 77.1331 -67953.4466 -592.5455 0.0000 0.0000 22080.1321 -27365.1131 312.0255 -49445.2452 -27195.9955 309.2065 60.4602 71.2519 311546.3346 -4.5763 -4.2669 PRESSURE: 47654000 -89.1371 -73.3105 48.9477 -73.3105 -640.165 220.155 48.9477 220.155 44.0973 GPRESSURE: 47654000 -157.454 66.8774 105.885 -144.449 -532.655 252.477 -9.704 305.629 49.3183 PRESSAVG: 47654000 -54.5871 -9.23502 -6.74044 -9.23502 7.19387 64.9141 -6.74044 64.9141 -14.1853 GPRESSAVG: 47654000 -54.2573 -6.60802 -6.1487 -10.3245 7.40337 63.051 -8.32924 64.5178 -13.5191 TIMING: 47654000 CPU: 58114.9, 0.00894804/step Wall: 58114.9, 0.00894804/step, 5.83114 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47654000 1848.7754 10365.5260 6834.3374 92.4300 -67949.3178 -648.0177 0.0000 0.0000 21855.3724 -27600.8943 308.8493 -49456.2667 -27434.7901 308.3213 -228.4015 -213.5968 312846.9313 -20.5262 -20.1243 PRESSURE: 47654500 580.004 96.1155 96.3614 96.1155 401.893 312.409 96.3614 312.409 784.372 GPRESSURE: 47654500 596.315 15.8833 115.568 377.322 396.253 365.635 -18.5098 178.766 768.309 PRESSAVG: 47654500 4.57329 -21.4448 -16.8033 -21.4448 -69.1191 40.8285 -16.8033 40.8285 12.0048 GPRESSAVG: 47654500 3.21225 -22.3595 -18.41 -18.5285 -66.7927 41.3256 -18.5774 41.4033 12.1787 TIMING: 47654500 CPU: 58119.3, 0.00890494/step Wall: 58119.3, 0.00890494/step, 5.80182 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47654500 1892.6431 10215.1074 6805.9814 76.4711 -67832.8868 -411.9486 0.0000 0.0000 21854.6819 -27399.9504 308.8395 -49254.6323 -27219.7280 308.5855 588.7561 586.9588 312097.9556 -17.5137 -17.1339 LDB: ============= START OF LOAD BALANCING ============== 58124.8 LDB: ============== END OF LOAD BALANCING =============== 58124.8 LDB: =============== DONE WITH MIGRATION ================ 58124.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58125.2 LDB: Largest compute 280 load 0.039687 is 13.3% of average load 0.298853 LDB: Average compute 0.011317 is 3.8% of average load 0.298853 LDB: TIME 58125.2 LOAD: AVG 0.298853 MAX 0.325322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58125.2 LOAD: AVG 0.298853 MAX 0.325322 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58125.2 LOAD: AVG 0.298853 MAX 0.31673 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58125.2 LDB: =============== DONE WITH MIGRATION ================ 58125.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47655000 WRITING COORDINATES TO RESTART FILE AT STEP 47655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47655000 588.116 18.0767 251.953 18.0767 292.118 94.9814 251.953 94.9814 62.1464 GPRESSURE: 47655000 644.749 61.1668 116.545 -252.163 227.335 84.678 317.909 -169.098 118.464 PRESSAVG: 47655000 41.585 18.7092 24.2029 18.7092 -72.5774 -31.9569 24.2029 -31.9569 -17.8404 GPRESSAVG: 47655000 40.5983 19.8533 24.1131 16.7217 -71.3022 -29.6272 24.8378 -30.8379 -19.5688 TIMING: 47655000 CPU: 58123.8, 0.00892754/step Wall: 58123.8, 0.00892754/step, 5.8153 hours remaining, 3763.128906 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: 47655000 1893.2594 10353.9109 6848.7527 81.8243 -67736.0736 -570.8092 0.0000 0.0000 21894.6456 -27234.4900 309.4043 -49129.1355 -27067.1125 309.7757 314.1270 330.1826 311059.8899 -16.2776 -16.7576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47655000 PRESSURE: 47655500 294.029 101.011 119.131 101.011 186.906 360.727 119.131 360.727 740.06 GPRESSURE: 47655500 566.119 306.367 167.66 31.3703 100.357 247.089 174.821 340.176 598.424 PRESSAVG: 47655500 14.6511 -4.39869 17.9802 -4.39869 -7.89065 14.1081 17.9802 14.1081 3.40579 GPRESSAVG: 47655500 17.2324 -4.06274 17.0279 -3.05062 -8.91164 13.6365 19.9902 13.1351 4.17375 TIMING: 47655500 CPU: 58128.2, 0.00888324/step Wall: 58128.2, 0.00888324/step, 5.78521 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47655500 1853.8863 10429.1300 6902.0372 88.6276 -67897.2545 -514.1061 0.0000 0.0000 21908.1385 -27229.5409 309.5950 -49137.6795 -27068.9125 310.7393 406.9984 421.6333 310903.0378 3.3888 4.1648 PRESSURE: 47656000 -286.92 197.574 -611.059 197.574 225.682 -274.717 -611.059 -274.717 278.096 GPRESSURE: 47656000 -321.395 188.916 -708.655 172.549 341.512 -241.566 -456.659 -161.144 230.494 PRESSAVG: 47656000 -23.1788 2.14715 -24.7227 2.14715 -17.6945 32.9586 -24.7227 32.9586 25.5591 GPRESSAVG: 47656000 -24.3119 1.13656 -26.096 0.545814 -19.8797 35.4741 -23.0442 33.6585 25.3887 TIMING: 47656000 CPU: 58132.7, 0.00893152/step Wall: 58132.7, 0.00893152/step, 5.81541 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47656000 1779.7662 10347.2803 6863.2883 81.6664 -67657.5552 -688.3755 0.0000 0.0000 22054.8182 -27219.1112 311.6678 -49273.9294 -27037.3272 310.4606 72.2858 83.5370 311354.5989 -5.1048 -6.2676 PRESSURE: 47656500 268.794 -183.703 -380.648 -183.703 -394.836 353.843 -380.648 353.843 -34.4765 GPRESSURE: 47656500 174.951 -265.686 -378.75 -206.537 -262.277 243.012 -471.556 331.702 -27.4744 PRESSAVG: 47656500 -8.3498 -5.85091 -22.8138 -5.85091 -48.198 64.675 -22.8138 64.675 -14.8628 GPRESSAVG: 47656500 -8.19612 -8.80878 -21.3534 -4.68721 -46.8509 62.8413 -23.5378 65.6585 -14.5204 TIMING: 47656500 CPU: 58137.1, 0.00892002/step Wall: 58137.1, 0.00892002/step, 5.80669 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47656500 1832.2352 10284.2404 6816.6895 82.9405 -67564.6146 -691.5311 0.0000 0.0000 21920.3340 -27319.7062 309.7673 -49240.0402 -27141.1416 309.7768 -53.5063 -38.2668 311848.9603 -23.8035 -23.1892 LDB: ============= START OF LOAD BALANCING ============== 58139.1 LDB: ============== END OF LOAD BALANCING =============== 58139.1 LDB: =============== DONE WITH MIGRATION ================ 58139.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58139.4 LDB: Largest compute 2470 load 0.042223 is 14.1% of average load 0.300066 LDB: Average compute 0.011363 is 3.8% of average load 0.300066 LDB: TIME 58139.4 LOAD: AVG 0.300066 MAX 0.327514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58139.5 LOAD: AVG 0.300066 MAX 0.327514 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58139.5 LOAD: AVG 0.300066 MAX 0.316943 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58139.5 LDB: =============== DONE WITH MIGRATION ================ 58139.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47657000 -160.024 -481.553 66.375 -481.553 123.868 -289.045 66.375 -289.045 -287.596 GPRESSURE: 47657000 -256.7 -608.608 -81.302 -453.415 151.059 -138.808 241.041 -151.262 -224.596 PRESSAVG: 47657000 23.7142 -13.1953 15.9217 -13.1953 -33.3321 10.1183 15.9217 10.1183 2.52134 GPRESSAVG: 47657000 24.7909 -12.3084 14.4854 -13.1574 -35.4766 11.2772 16.9869 6.48194 1.3623 TIMING: 47657000 CPU: 58141.6, 0.00891788/step Wall: 58141.6, 0.00891788/step, 5.80406 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47657000 1822.3408 10415.1757 6854.5701 79.5460 -67825.2215 -776.3692 0.0000 0.0000 21891.8937 -27538.0645 309.3654 -49429.9582 -27352.2353 309.0300 -107.9174 -110.0789 309412.2776 -2.3655 -3.1078 PRESSURE: 47657500 -145.252 408.284 -420.544 408.284 -134.795 -86.0441 -420.544 -86.0441 -330.56 GPRESSURE: 47657500 -179.152 272.438 -442.521 457.993 -151.295 -168.334 -409.769 87.1182 -180.683 PRESSAVG: 47657500 -10.2391 -19.2146 -5.30929 -19.2146 -20.6574 4.6134 -5.30929 4.6134 3.43915 GPRESSAVG: 47657500 -8.99653 -20.396 -4.45229 -21.1169 -20.8915 3.4099 -4.76125 4.45324 2.14213 TIMING: 47657500 CPU: 58146, 0.00890342/step Wall: 58146, 0.00890342/step, 5.79341 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47657500 1897.2828 10388.2917 6850.0690 82.2304 -67825.7954 -578.2727 0.0000 0.0000 21960.2516 -27225.9426 310.3314 -49186.1942 -27067.0564 309.7976 -203.5356 -170.3766 310112.7968 -9.1525 -9.2486 PRESSURE: 47658000 -135.467 -212.438 -88.0255 -212.438 -87.1175 -168.54 -88.0255 -168.54 319.635 GPRESSURE: 47658000 175.434 6.82717 -2.34147 -263.992 -78.1522 -245.257 -221.184 -157.623 80.923 PRESSAVG: 47658000 59.0106 -29.314 76.6047 -29.314 -42.8996 6.51683 76.6047 6.51683 3.05943 GPRESSAVG: 47658000 60.1395 -26.875 78.0348 -27.6232 -42.3544 5.12139 76.4524 10.5419 1.5119 TIMING: 47658000 CPU: 58150.5, 0.00888618/step Wall: 58150.5, 0.00888618/step, 5.78095 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47658000 1902.3243 10397.0433 6856.5033 92.5309 -67778.1796 -505.0589 0.0000 0.0000 21988.5006 -27046.3361 310.7306 -49034.8367 -26868.8287 310.7497 32.3501 59.4016 311538.8676 6.3902 6.4323 LDB: ============= START OF LOAD BALANCING ============== 58153.3 LDB: ============== END OF LOAD BALANCING =============== 58153.3 LDB: =============== DONE WITH MIGRATION ================ 58153.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58153.7 LDB: Largest compute 280 load 0.041730 is 13.9% of average load 0.300737 LDB: Average compute 0.011344 is 3.8% of average load 0.300737 LDB: TIME 58153.7 LOAD: AVG 0.300737 MAX 0.324904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58153.7 LOAD: AVG 0.300737 MAX 0.324904 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58153.7 LOAD: AVG 0.300737 MAX 0.318356 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58153.7 LDB: =============== DONE WITH MIGRATION ================ 58153.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47658500 -5.93537 95.9554 -213.305 95.9554 244.37 225.228 -213.305 225.228 -168.706 GPRESSURE: 47658500 20.7705 133.64 -195.274 -13.2952 164.472 333.344 -168.676 98.868 -49.969 PRESSAVG: 47658500 7.63655 -5.91662 2.21616 -5.91662 -66.1484 31.2517 2.21616 31.2517 4.94748 GPRESSAVG: 47658500 6.84461 -5.86373 2.89905 -6.22254 -67.5615 33.3263 2.16255 30.5876 6.0667 TIMING: 47658500 CPU: 58154.9, 0.00888651/step Wall: 58154.9, 0.00888651/step, 5.77994 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47658500 1836.9122 10344.3689 6857.8941 75.8488 -67660.7203 -657.0174 0.0000 0.0000 21883.8610 -27318.8528 309.2519 -49202.7138 -27137.9283 310.3328 23.2427 45.0910 310625.5985 -17.8548 -18.2167 PRESSURE: 47659000 439.43 -226.229 -470.711 -226.229 -76.7209 -447.041 -470.711 -447.041 -212.27 GPRESSURE: 47659000 208.441 -373.132 -414.139 -204.545 -29.2488 -509.878 -302.283 -348.564 -34.6386 PRESSAVG: 47659000 2.59538 -20.5572 -20.4597 -20.5572 -45.8399 4.95877 -20.4597 4.95877 -30.8651 GPRESSAVG: 47659000 2.31992 -18.5989 -18.741 -18.8335 -43.5909 3.94145 -21.3063 4.2389 -30.9383 TIMING: 47659000 CPU: 58159.4, 0.00887496/step Wall: 58159.4, 0.00887496/step, 5.77119 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47659000 1835.8537 10217.6425 6876.6238 91.2054 -67414.4661 -707.3280 0.0000 0.0000 22003.1758 -27097.2929 310.9380 -49100.4688 -26924.7343 309.8020 50.1466 48.1845 310543.4726 -24.7032 -24.0698 PRESSURE: 47659500 246.46 -156.499 78.557 -156.499 -77.456 -106.307 78.557 -106.307 122.816 GPRESSURE: 47659500 225.724 10.9577 -55.6011 -61.2228 -31.257 -36.4697 -26.2582 -296.788 106.24 PRESSAVG: 47659500 49.5756 -48.5907 -6.57059 -48.5907 -9.0077 -5.42142 -6.57059 -5.42142 7.94417 GPRESSAVG: 47659500 50.2747 -48.8613 -6.92755 -49.5316 -11.4588 -5.02245 -5.70524 -4.98281 10.8393 TIMING: 47659500 CPU: 58163.9, 0.00896173/step Wall: 58163.9, 0.00896173/step, 5.82637 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47659500 1823.9582 10471.1599 6878.0388 88.8786 -67905.0864 -557.7063 0.0000 0.0000 22219.4931 -26981.2641 313.9949 -49200.7572 -26818.8701 312.0038 97.2732 100.2359 310230.6703 16.1707 16.5517 LDB: ============= START OF LOAD BALANCING ============== 58167.6 LDB: ============== END OF LOAD BALANCING =============== 58167.6 LDB: =============== DONE WITH MIGRATION ================ 58167.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58167.9 LDB: Largest compute 280 load 0.042619 is 14.2% of average load 0.300325 LDB: Average compute 0.011364 is 3.8% of average load 0.300325 LDB: TIME 58167.9 LOAD: AVG 0.300325 MAX 0.320393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58167.9 LOAD: AVG 0.300325 MAX 0.320393 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58167.9 LOAD: AVG 0.300325 MAX 0.317188 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58167.9 LDB: =============== DONE WITH MIGRATION ================ 58167.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47660000 WRITING COORDINATES TO RESTART FILE AT STEP 47660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47660000 497.249 198.515 546.132 198.515 153.058 162.144 546.132 162.144 -207.337 GPRESSURE: 47660000 427.516 361.455 531.119 149.141 256.307 85.6511 404.574 52.46 -101.991 PRESSAVG: 47660000 99.9399 -12.8459 24.2483 -12.8459 -92.0364 -27.0204 24.2483 -27.0204 24.0878 GPRESSAVG: 47660000 101.021 -11.4419 23.4403 -13.3033 -92.7879 -26.5174 25.3952 -30.1265 21.3617 TIMING: 47660000 CPU: 58168.3, 0.00897904/step Wall: 58168.3, 0.00897904/step, 5.83638 hours remaining, 3763.128906 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: 47660000 1880.5379 10512.2852 6863.5099 79.7168 -68045.0889 -473.8866 0.0000 0.0000 22085.5047 -27097.4210 312.1014 -49182.9257 -26925.7593 312.2856 147.6567 193.9439 308719.9497 10.6638 9.8649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47660000 PRESSURE: 47660500 116.13 -352.048 58.9623 -352.048 247.99 214.261 58.9623 214.261 720.173 GPRESSURE: 47660500 216.645 -241.82 95.8937 -341.12 198.466 367.017 124.512 156.904 790.105 PRESSAVG: 47660500 10.3393 -68.9896 51.8606 -68.9896 -115.494 -6.40578 51.8606 -6.40578 -16.0881 GPRESSAVG: 47660500 9.9011 -69.4657 50.5247 -70.0002 -115.905 -5.71671 51.5904 -5.27952 -16.6555 TIMING: 47660500 CPU: 58172.8, 0.00898834/step Wall: 58172.8, 0.00898834/step, 5.84117 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47660500 1889.7682 10459.9895 6827.3666 80.0564 -68158.4649 -437.0726 0.0000 0.0000 22094.3068 -27244.0500 312.2258 -49338.3568 -27075.9911 311.6517 361.4311 401.7388 308899.1475 -40.4141 -40.8865 PRESSURE: 47661000 390.879 99.7794 658.631 99.7794 210.62 -14.9257 658.631 -14.9257 -484.331 GPRESSURE: 47661000 472.347 -65.4396 623.788 59.9514 125.92 -37.7182 476.395 -324.443 -480.484 PRESSAVG: 47661000 26.4218 -51.1454 -1.77313 -51.1454 46.8913 13.573 -1.77313 13.573 -13.047 GPRESSAVG: 47661000 26.3226 -51.9267 -4.92358 -51.2822 46.7795 11.8196 0.283037 14.0211 -11.655 TIMING: 47661000 CPU: 58177.3, 0.00892576/step Wall: 58177.3, 0.00892576/step, 5.79926 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47661000 1909.6720 10367.1720 6821.0809 75.0450 -68067.1830 -450.3055 0.0000 0.0000 21991.7046 -27352.8138 310.7759 -49344.5184 -27186.8403 310.0854 39.0561 39.2612 309256.4949 20.0887 20.4824 LDB: ============= START OF LOAD BALANCING ============== 58181.9 LDB: ============== END OF LOAD BALANCING =============== 58181.9 LDB: =============== DONE WITH MIGRATION ================ 58181.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58182.3 LDB: Largest compute 280 load 0.041882 is 14.0% of average load 0.300052 LDB: Average compute 0.011340 is 3.8% of average load 0.300052 LDB: TIME 58182.3 LOAD: AVG 0.300052 MAX 0.330751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58182.3 LOAD: AVG 0.300052 MAX 0.330751 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58182.3 LOAD: AVG 0.300052 MAX 0.317577 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58182.3 LDB: =============== DONE WITH MIGRATION ================ 58182.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47661500 -937.93 1.8666 234.25 1.8666 180.502 32.794 234.25 32.794 -106.042 GPRESSURE: 47661500 -744.971 -10.1352 251.954 -131.544 200.418 80.674 69.6686 46.1885 -235.931 PRESSAVG: 47661500 -1.28567 -6.79742 55.0655 -6.79742 2.01456 -21.6243 55.0655 -21.6243 -5.83116 GPRESSAVG: 47661500 -0.980616 -5.83684 56.9366 -7.36171 1.52785 -20.7746 54.673 -22.5795 -7.55512 TIMING: 47661500 CPU: 58181.8, 0.00894927/step Wall: 58181.8, 0.00894927/step, 5.8133 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47661500 1851.9330 10226.0178 6832.1818 88.6833 -67582.5469 -611.3377 0.0000 0.0000 21718.2649 -27476.8037 306.9118 -49195.0686 -27313.0769 309.2696 -287.8233 -260.1614 311864.1998 -1.7008 -2.3360 PRESSURE: 47662000 -364.34 -104.868 -239.916 -104.868 -165.918 -114.546 -239.916 -114.546 228.059 GPRESSURE: 47662000 -212.915 -251.894 -69.79 -45.1239 -315.283 -189.843 -152.313 -62.923 270.658 PRESSAVG: 47662000 6.30993 -52.6401 15.1808 -52.6401 4.80893 -14.2054 15.1808 -14.2054 -10.3454 GPRESSAVG: 47662000 6.24464 -52.1898 11.7028 -52.9458 3.21144 -16.9468 15.4831 -13.5866 -9.70775 TIMING: 47662000 CPU: 58186.2, 0.00885192/step Wall: 58186.2, 0.00885192/step, 5.74883 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47662000 1808.1422 10312.4079 6826.0938 99.3922 -67978.5307 -467.0473 0.0000 0.0000 22074.7559 -27324.7859 311.9495 -49399.5418 -27152.7293 309.6009 -100.7330 -85.8470 311019.7073 0.2578 -0.0839 PRESSURE: 47662500 493.463 53.4414 245.648 53.4414 -808.432 -90.7349 245.648 -90.7349 -337.885 GPRESSURE: 47662500 476.195 -154.764 212.882 41.8975 -649.712 -88.3152 408.339 -37.5405 -388.462 PRESSAVG: 47662500 88.2811 -61.5961 45.8253 -61.5961 -35.6408 35.3004 45.8253 35.3004 3.15234 GPRESSAVG: 47662500 87.9098 -61.6861 46.9878 -60.9467 -35.2487 34.5885 43.9548 35.1817 2.77794 TIMING: 47662500 CPU: 58190.6, 0.00885549/step Wall: 58190.6, 0.00885549/step, 5.74992 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47662500 1890.9177 10372.7411 6836.3410 88.2753 -67688.7940 -648.9215 0.0000 0.0000 21894.7731 -27254.6673 309.4061 -49149.4404 -27077.3108 310.6156 -217.6182 -187.3264 310941.7728 18.5976 18.4797 LDB: ============= START OF LOAD BALANCING ============== 58196.1 LDB: ============== END OF LOAD BALANCING =============== 58196.1 LDB: =============== DONE WITH MIGRATION ================ 58196.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58196.5 LDB: Largest compute 280 load 0.038694 is 12.9% of average load 0.300450 LDB: Average compute 0.011344 is 3.8% of average load 0.300450 LDB: TIME 58196.5 LOAD: AVG 0.30045 MAX 0.325889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58196.5 LOAD: AVG 0.30045 MAX 0.325889 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58196.5 LOAD: AVG 0.30045 MAX 0.318226 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58196.5 LDB: =============== DONE WITH MIGRATION ================ 58196.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47663000 56.8015 328.837 380.123 328.837 -269.884 225.76 380.123 225.76 -249.932 GPRESSURE: 47663000 -6.03824 290.808 343.684 309.585 -105.228 241.826 361.873 327.364 -332.162 PRESSAVG: 47663000 75.9457 -55.9331 -3.31374 -55.9331 -57.8203 10.9402 -3.31374 10.9402 -27.2399 GPRESSAVG: 47663000 76.2549 -54.556 -5.56209 -57.9893 -58.3266 12.8484 -2.93594 11.3918 -27.9236 TIMING: 47663000 CPU: 58195.1, 0.00894857/step Wall: 58195.1, 0.00894857/step, 5.80911 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47663000 1885.2072 10289.1583 6833.9971 81.3776 -67620.8972 -758.4588 0.0000 0.0000 22020.3288 -27269.2868 311.1804 -49289.6157 -27088.2547 311.3320 -154.3382 -147.8094 310952.8592 -3.0382 -3.3318 PRESSURE: 47663500 -108.891 -325.15 -164.241 -325.15 301.419 40.2017 -164.241 40.2017 -206.594 GPRESSURE: 47663500 -25.5882 -348.511 -111.743 -453.682 266.32 159.202 10.2447 15.6814 -162.708 PRESSAVG: 47663500 -11.642 1.52306 11.2646 1.52306 -14.3396 -39.8191 11.2646 -39.8191 -3.38826 GPRESSAVG: 47663500 -11.9389 1.3672 10.8947 3.48282 -14.0772 -39.3513 13.9021 -38.8605 -1.21612 TIMING: 47663500 CPU: 58199.6, 0.0089073/step Wall: 58199.6, 0.0089073/step, 5.78109 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47663500 1841.3147 10394.4191 6802.5739 71.2655 -67606.9137 -683.8671 0.0000 0.0000 21955.0232 -27226.1845 310.2575 -49181.2076 -27050.1740 310.3939 -4.6888 26.0078 310749.4246 -9.7900 -9.0774 PRESSURE: 47664000 819.866 -141.793 -182.052 -141.793 336.611 19.9915 -182.052 19.9915 1269.84 GPRESSURE: 47664000 820.802 42.231 -200.772 17.3733 491.962 -9.86332 4.1516 78.2235 1093.95 PRESSAVG: 47664000 37.9479 -37.9458 -17.545 -37.9458 -39.6568 -42.7631 -17.545 -42.7631 13.7384 GPRESSAVG: 47664000 37.7156 -38.2949 -17.5244 -39.0273 -39.7497 -41.7353 -18.2302 -42.6494 13.7371 TIMING: 47664000 CPU: 58204, 0.00884875/step Wall: 58204, 0.00884875/step, 5.74186 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47664000 1805.6516 10330.2247 6831.7534 84.9156 -67840.4183 -461.6421 0.0000 0.0000 22035.4197 -27214.0954 311.3936 -49249.5151 -27033.4099 310.9778 808.7725 802.2375 310356.2309 4.0098 3.9010 PRESSURE: 47664500 89.0324 -137.632 -178.848 -137.632 -466.929 186.507 -178.848 186.507 -124.649 GPRESSURE: 47664500 196.885 -91.9685 -181.852 -189.489 -551.212 271.352 -275.864 37.2057 -110.085 PRESSAVG: 47664500 20.8011 -8.86439 4.47713 -8.86439 -49.3857 24.5158 4.47713 24.5158 -15.7647 GPRESSAVG: 47664500 22.8679 -9.65615 5.15901 -9.80325 -49.7294 24.837 5.67412 24.3109 -17.2462 TIMING: 47664500 CPU: 58208.4, 0.00892093/step Wall: 58208.4, 0.00892093/step, 5.78745 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47664500 1925.3186 10338.3212 6894.8256 83.3601 -67631.9986 -550.9659 0.0000 0.0000 22084.3265 -26856.8125 312.0848 -48941.1389 -26688.9013 311.0542 -167.5149 -154.8040 309745.3256 -14.7831 -14.7026 LDB: ============= START OF LOAD BALANCING ============== 58210.4 LDB: ============== END OF LOAD BALANCING =============== 58210.4 LDB: =============== DONE WITH MIGRATION ================ 58210.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58210.7 LDB: Largest compute 280 load 0.042057 is 14.0% of average load 0.300893 LDB: Average compute 0.011381 is 3.8% of average load 0.300893 LDB: TIME 58210.7 LOAD: AVG 0.300893 MAX 0.326548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58210.7 LOAD: AVG 0.300893 MAX 0.326548 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58210.7 LOAD: AVG 0.300893 MAX 0.318413 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58210.8 LDB: =============== DONE WITH MIGRATION ================ 58210.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47665000 WRITING COORDINATES TO RESTART FILE AT STEP 47665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47665000 -720.924 202.136 -376.199 202.136 -519.256 325.935 -376.199 325.935 -898.673 GPRESSURE: 47665000 -603.344 -17.1347 -160.623 125.562 -580.609 483.133 -206.7 157.186 -916.54 PRESSAVG: 47665000 28.3929 40.6412 -14.2861 40.6412 -18.5841 24.5443 -14.2861 24.5443 -10.1536 GPRESSAVG: 47665000 26.9893 43.0026 -13.9456 40.6449 -18.2217 24.2643 -15.2174 24.2577 -13.0672 TIMING: 47665000 CPU: 58212.9, 0.00892093/step Wall: 58212.9, 0.00892093/step, 5.78622 hours remaining, 3763.128906 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: 47665000 1925.6140 10520.5187 6877.7576 87.1648 -67435.0439 -816.6470 0.0000 0.0000 21790.3452 -27050.2907 307.9304 -48840.6359 -26880.5094 311.7202 -712.9512 -700.1643 311715.8837 -0.1149 -1.4332 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47665000 PRESSURE: 47665500 -1.33639 -172.46 -422.356 -172.46 204.684 -142.758 -422.356 -142.758 527.54 GPRESSURE: 47665500 194.152 -114.971 -235.736 -41.5091 92.3276 141.51 -441.937 -213.1 518.147 PRESSAVG: 47665500 100.139 5.50998 65.7377 5.50998 -23.2482 -21.2073 65.7377 -21.2073 0.831551 GPRESSAVG: 47665500 99.8113 3.7948 68.4429 5.02711 -24.1336 -22.5225 63.5385 -21.8806 0.788077 TIMING: 47665500 CPU: 58217.4, 0.00891261/step Wall: 58217.4, 0.00891261/step, 5.77958 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47665500 1835.7293 10283.9308 6801.9029 88.4244 -67702.7014 -580.3736 0.0000 0.0000 21973.4135 -27299.6741 310.5174 -49273.0876 -27119.4245 310.1562 243.6291 268.2090 310615.9144 25.9074 25.4886 PRESSURE: 47666000 240.343 -39.8298 459.389 -39.8298 -372.547 461.695 459.389 461.695 -203.98 GPRESSURE: 47666000 234.998 -75.5593 382.712 -180.639 -301.141 417.306 343.818 246.283 -219.313 PRESSAVG: 47666000 20.5248 13.6438 49.6845 13.6438 -55.4237 15.7341 49.6845 15.7341 -1.3129 GPRESSAVG: 47666000 18.9023 12.4636 49.0806 14.4143 -53.4109 16.6778 49.3962 16.7006 -2.03924 TIMING: 47666000 CPU: 58221.8, 0.00879361/step Wall: 58221.8, 0.00879361/step, 5.70119 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47666000 1875.0964 10353.1014 6831.9716 84.0959 -67956.5524 -497.2810 0.0000 0.0000 21939.6701 -27369.8980 310.0406 -49309.5681 -27200.3357 310.1549 -112.0615 -95.1521 311545.0865 -12.0706 -12.1826 LDB: ============= START OF LOAD BALANCING ============== 58224.6 LDB: ============== END OF LOAD BALANCING =============== 58224.6 LDB: =============== DONE WITH MIGRATION ================ 58224.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58224.9 LDB: Largest compute 280 load 0.043528 is 14.5% of average load 0.300478 LDB: Average compute 0.011372 is 3.8% of average load 0.300478 LDB: TIME 58224.9 LOAD: AVG 0.300478 MAX 0.32374 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58224.9 LOAD: AVG 0.300478 MAX 0.32374 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58224.9 LOAD: AVG 0.300478 MAX 0.318265 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58225 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58225 PRESSURE: 47666500 -160.464 -296.783 -212.351 -296.783 -171.411 103.562 -212.351 103.562 -401.608 GPRESSURE: 47666500 -19.4675 -269.235 -160.671 -220.324 -366.025 -9.55894 -186.029 196.944 -324.73 PRESSAVG: 47666500 59.9217 -59.7913 63.8634 -59.7913 33.0361 21.7441 63.8634 21.7441 -7.72245 GPRESSAVG: 47666500 60.047 -59.042 66.6018 -57.2907 32.8803 20.552 63.9386 22.7635 -5.59228 TIMING: 47666500 CPU: 58226.2, 0.00891085/step Wall: 58226.2, 0.00891085/step, 5.77597 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47666500 1863.1332 10364.3013 6877.1658 90.6061 -67642.3984 -783.8187 0.0000 0.0000 21727.3630 -27503.6477 307.0403 -49231.0107 -27330.3974 309.9484 -244.4945 -236.7408 310978.4969 28.4118 29.1117 PRESSURE: 47667000 -190.49 -254.884 -174.359 -254.884 -74.6302 302.318 -174.359 302.318 -261.021 GPRESSURE: 47667000 -39.0152 -55.2024 -191.217 -406.363 -41.4749 487.356 -229.599 189.269 -285.091 PRESSAVG: 47667000 32.621 -44.265 -13.9118 -44.265 26.1051 58.0854 -13.9118 58.0854 1.16882 GPRESSAVG: 47667000 33.3456 -43.0615 -13.4297 -45.4184 26.3346 61.4756 -15.5903 55.4787 1.31739 TIMING: 47667000 CPU: 58230.7, 0.00888553/step Wall: 58230.7, 0.00888552/step, 5.75831 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47667000 1807.9051 10332.2637 6834.5884 81.0187 -68041.9683 -578.8177 0.0000 0.0000 22003.7998 -27561.2104 310.9468 -49565.0102 -27386.9848 308.9639 -175.3805 -121.8604 310465.9785 19.9650 20.3325 PRESSURE: 47667500 -174.138 -357.504 486.32 -357.504 94.5712 138.317 486.32 138.317 188.221 GPRESSURE: 47667500 -105.619 -270.901 403.56 -353.322 144.112 -123.637 278.556 -0.772778 106.729 PRESSAVG: 47667500 -21.8092 -83.8008 -5.11589 -83.8008 -26.025 -8.59479 -5.11589 -8.59479 -0.670273 GPRESSAVG: 47667500 -22.1906 -84.3245 -6.58639 -82.937 -28.0088 -8.08294 -4.52221 -6.97232 -0.161097 TIMING: 47667500 CPU: 58235.1, 0.00884811/step Wall: 58235.1, 0.00884811/step, 5.73284 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47667500 1803.3952 10197.4209 6814.1952 84.0197 -67895.9106 -508.1215 0.0000 0.0000 21865.8016 -27639.1996 308.9967 -49505.0012 -27466.8662 309.6201 36.2183 48.4073 310688.9581 -16.1682 -16.7868 LDB: ============= START OF LOAD BALANCING ============== 58238.8 LDB: ============== END OF LOAD BALANCING =============== 58238.8 LDB: =============== DONE WITH MIGRATION ================ 58238.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58239.1 LDB: Largest compute 280 load 0.040760 is 13.5% of average load 0.301247 LDB: Average compute 0.011379 is 3.8% of average load 0.301247 LDB: TIME 58239.1 LOAD: AVG 0.301247 MAX 0.324749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58239.1 LOAD: AVG 0.301247 MAX 0.324749 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58239.2 LOAD: AVG 0.301247 MAX 0.319257 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58239.2 LDB: =============== DONE WITH MIGRATION ================ 58239.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47668000 93.8111 259.613 -75.2858 259.613 250.649 94.1783 -75.2858 94.1783 305.837 GPRESSURE: 47668000 -2.39408 85.7006 -225.925 23.5525 505.108 -16.0229 204.287 -150.813 246.643 PRESSAVG: 47668000 -38.1583 -77.5725 34.4019 -77.5725 6.15828 52.9791 34.4019 52.9791 13.1257 GPRESSAVG: 47668000 -38.4447 -79.0069 35.6253 -79.273 6.06636 51.2211 35.781 54.8113 15.3192 TIMING: 47668000 CPU: 58239.5, 0.00890699/step Wall: 58239.5, 0.00890699/step, 5.76975 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47668000 1844.9991 10313.2581 6787.0868 87.7255 -67804.0229 -540.2032 0.0000 0.0000 22106.1712 -27204.9854 312.3935 -49311.1566 -27040.4846 310.0307 216.7656 249.7858 311206.7815 -6.2914 -5.6864 PRESSURE: 47668500 337.334 -322.867 242.901 -322.867 683.621 -262.883 242.901 -262.883 197.228 GPRESSURE: 47668500 234.797 -234.47 289.664 -273.109 794.196 -348.201 313.465 -113.945 290.993 PRESSAVG: 47668500 -5.49392 -33.8634 1.22511 -33.8634 22.3473 49.4241 1.22511 49.4241 -5.80728 GPRESSAVG: 47668500 -5.53978 -35.5751 2.68439 -33.2361 22.8975 49.3205 1.77382 47.4255 -7.26859 TIMING: 47668500 CPU: 58244, 0.00886801/step Wall: 58244, 0.00886801/step, 5.74327 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47668500 1834.0992 10325.8689 6828.9813 79.8864 -68132.3819 -354.2113 0.0000 0.0000 21852.2363 -27565.5210 308.8050 -49417.7573 -27394.2017 309.7402 406.0608 439.9953 310047.8393 3.6820 3.3631 PRESSURE: 47669000 -304.893 115.199 -71.496 115.199 -168.731 78.3718 -71.496 78.3718 -698.569 GPRESSURE: 47669000 -236.51 83.3886 -177.675 87.0658 -290.648 165.494 29.799 -16.6273 -626.031 PRESSAVG: 47669000 -51.1316 3.43157 24.9331 3.43157 51.5851 -8.54705 24.9331 -8.54705 -2.66122 GPRESSAVG: 47669000 -49.2278 4.68952 26.0279 1.45715 51.0048 -7.85609 24.0194 -10.1591 -1.13303 TIMING: 47669000 CPU: 58248.4, 0.00891685/step Wall: 58248.4, 0.00891685/step, 5.77366 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47669000 1867.7095 10245.3920 6848.5527 74.7683 -67899.5245 -765.8041 0.0000 0.0000 21873.3834 -27755.5228 309.1038 -49628.9061 -27572.6752 308.5160 -390.7311 -384.3963 310272.8944 -0.7359 0.2147 LDB: ============= START OF LOAD BALANCING ============== 58253.1 LDB: ============== END OF LOAD BALANCING =============== 58253.1 LDB: =============== DONE WITH MIGRATION ================ 58253.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58253.4 LDB: Largest compute 122 load 0.038850 is 12.9% of average load 0.301486 LDB: Average compute 0.011370 is 3.8% of average load 0.301486 LDB: TIME 58253.4 LOAD: AVG 0.301486 MAX 0.331304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58253.4 LOAD: AVG 0.301486 MAX 0.331304 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58253.4 LOAD: AVG 0.301486 MAX 0.319569 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58253.4 LDB: =============== DONE WITH MIGRATION ================ 58253.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47669500 -765.838 -17.4582 8.73684 -17.4582 -77.7042 -134.768 8.73684 -134.768 -90.3959 GPRESSURE: 47669500 -652.683 -71.9711 114.292 -25.189 -36.6176 -200.614 9.92386 23.5814 -173.266 PRESSAVG: 47669500 8.15454 25.1396 -27.2773 25.1396 38.679 39.7556 -27.2773 39.7556 5.78177 GPRESSAVG: 47669500 7.53685 25.4622 -28.7823 25.7093 40.5079 40.9357 -28.5312 41.8477 5.30888 TIMING: 47669500 CPU: 58252.9, 0.0089826/step Wall: 58252.9, 0.0089826/step, 5.81498 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47669500 1859.9495 10274.1268 6854.6479 78.6895 -67822.4988 -800.7943 0.0000 0.0000 21964.2343 -27591.6450 310.3877 -49555.8793 -27417.1915 308.6617 -311.3129 -287.5222 310348.5808 17.5384 17.7845 WRITING COORDINATES TO DCD FILE AT STEP 47670000 WRITING COORDINATES TO RESTART FILE AT STEP 47670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47670000 -724.78 -59.5597 229.496 -59.5597 -686.169 126.517 229.496 126.517 -60.7835 GPRESSURE: 47670000 -576.962 18.1473 58.5783 -38.1303 -696.203 325.633 -31.3471 -146.636 -98.532 PRESSAVG: 47670000 -35.085 36.0822 26.5142 36.0822 18.0465 -22.6204 26.5142 -22.6204 29.0673 GPRESSAVG: 47670000 -33.8894 37.5987 25.3318 37.7459 16.7245 -22.0921 26.6864 -19.1048 29.7407 TIMING: 47670000 CPU: 58257.4, 0.00892679/step Wall: 58257.4, 0.00892679/step, 5.77761 hours remaining, 3763.128906 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: 47670000 1846.3110 10431.4415 6856.2069 93.1370 -67588.6318 -815.4654 0.0000 0.0000 21683.3100 -27493.6908 306.4178 -49177.0008 -27325.1987 308.6558 -490.5775 -457.2322 311778.9244 4.0096 4.1919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47670000 PRESSURE: 47670500 -516.965 63.6533 -183.803 63.6533 439.323 -50.5018 -183.803 -50.5018 518.232 GPRESSURE: 47670500 -374.178 230.21 -247.553 -125.322 560.127 -316.937 -278.28 250.758 425.354 PRESSAVG: 47670500 -43.3688 10.6064 -41.7044 10.6064 38.0267 -68.8915 -41.7044 -68.8915 0.961549 GPRESSAVG: 47670500 -44.8488 9.6729 -42.5528 8.0248 36.5794 -70.436 -42.4361 -70.1149 1.16007 TIMING: 47670500 CPU: 58261.8, 0.00887127/step Wall: 58261.8, 0.00887127/step, 5.74045 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47670500 1834.7475 10379.0160 6816.6221 81.8093 -67885.7753 -493.5415 0.0000 0.0000 21864.8412 -27402.2808 308.9831 -49267.1219 -27235.1737 309.8585 146.8634 203.7677 311109.0743 -1.4602 -2.3698 LDB: ============= START OF LOAD BALANCING ============== 58267.3 LDB: ============== END OF LOAD BALANCING =============== 58267.3 LDB: =============== DONE WITH MIGRATION ================ 58267.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58267.7 LDB: Largest compute 280 load 0.040738 is 13.6% of average load 0.300604 LDB: Average compute 0.011345 is 3.8% of average load 0.300604 LDB: TIME 58267.7 LOAD: AVG 0.300604 MAX 0.323671 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58267.7 LOAD: AVG 0.300604 MAX 0.323671 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58267.7 LOAD: AVG 0.300604 MAX 0.318384 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58267.7 LDB: =============== DONE WITH MIGRATION ================ 58267.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47671000 248.536 -633.126 89.4033 -633.126 -51.0809 33.7466 89.4033 33.7466 -312.722 GPRESSURE: 47671000 113.676 -652.375 108.856 -597.486 167.353 30.3162 62.984 -35.1359 -304.998 PRESSAVG: 47671000 -19.6996 27.5398 -7.34003 27.5398 30.5839 -59.9427 -7.34003 -59.9427 -17.0419 GPRESSAVG: 47671000 -20.3408 28.0735 -7.34369 29.3832 31.2958 -59.0789 -5.75799 -58.5443 -17.1049 TIMING: 47671000 CPU: 58266.3, 0.00893736/step Wall: 58266.3, 0.00893736/step, 5.78198 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47671000 1850.4853 10347.1403 6854.0044 93.1400 -67554.3004 -733.9368 0.0000 0.0000 21850.6087 -27292.8584 308.7820 -49143.4671 -27122.9378 310.2096 -38.4224 -7.9898 311384.7265 -2.0525 -2.0499 PRESSURE: 47671500 133.24 -10.5867 -111.795 -10.5867 -949.035 433.398 -111.795 433.398 -71.8139 GPRESSURE: 47671500 71.1321 56.1661 56.1341 -154.439 -853.74 570.866 111.721 359.95 -81.389 PRESSAVG: 47671500 -23.5789 -6.07418 27.287 -6.07418 36.9247 -45.8923 27.287 -45.8923 8.73352 GPRESSAVG: 47671500 -24.6339 -5.35576 25.9685 -7.28382 34.2172 -46.0684 27.0587 -47.321 8.84726 TIMING: 47671500 CPU: 58270.7, 0.00886708/step Wall: 58270.7, 0.00886708/step, 5.73528 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47671500 1861.2738 10332.1346 6836.3655 91.6992 -67759.1279 -721.1932 0.0000 0.0000 21800.0465 -27558.8015 308.0675 -49358.8480 -27388.9407 308.9829 -295.8696 -287.9989 311672.0964 7.3598 6.1435 PRESSURE: 47672000 -405.091 -133.34 -153.488 -133.34 500.189 -301.624 -153.488 -301.624 170.533 GPRESSURE: 47672000 -177.448 -254.541 -184.371 -213.479 403.038 -145.372 -252.592 -190.886 41.0745 PRESSAVG: 47672000 -47.4722 -61.7279 -6.07355 -61.7279 31.8187 -25.7639 -6.07355 -25.7639 3.76867 GPRESSAVG: 47672000 -46.5433 -62.3449 -3.06709 -60.1611 33.4391 -24.3639 -5.07063 -27.3216 4.89379 TIMING: 47672000 CPU: 58275.2, 0.00891293/step Wall: 58275.2, 0.00891293/step, 5.76369 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47672000 1817.9833 10226.3307 6857.8038 78.9969 -67579.0042 -930.3942 0.0000 0.0000 21755.2755 -27773.0083 307.4348 -49528.2838 -27608.2303 307.1726 88.5437 88.8883 311534.6602 -3.9616 -2.7368 PRESSURE: 47672500 201.944 69.4672 63.6045 69.4672 93.8759 30.9769 63.6045 30.9769 147.977 GPRESSURE: 47672500 223.895 -25.4104 152.51 190.565 78.0443 -125.442 125.883 173.564 199.064 PRESSAVG: 47672500 9.84694 -19.5353 15.5856 -19.5353 -15.3118 8.25634 15.5856 8.25634 29.3249 GPRESSAVG: 47672500 11.7558 -19.2257 14.1375 -20.0787 -16.0219 7.04673 17.164 9.6209 27.4143 TIMING: 47672500 CPU: 58279.6, 0.0088634/step Wall: 58279.6, 0.0088634/step, 5.73043 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47672500 1875.3967 10378.7934 6870.5494 78.3894 -67921.9786 -597.9313 0.0000 0.0000 21794.1029 -27522.6780 307.9835 -49316.7809 -27351.8549 308.6153 147.9323 167.0012 312552.4367 7.9533 7.7161 LDB: ============= START OF LOAD BALANCING ============== 58281.5 LDB: ============== END OF LOAD BALANCING =============== 58281.5 LDB: =============== DONE WITH MIGRATION ================ 58281.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58281.9 LDB: Largest compute 2547 load 0.039467 is 13.2% of average load 0.298269 LDB: Average compute 0.011282 is 3.8% of average load 0.298269 LDB: TIME 58281.9 LOAD: AVG 0.298269 MAX 0.318621 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58281.9 LOAD: AVG 0.298269 MAX 0.318621 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58281.9 LOAD: AVG 0.298269 MAX 0.315676 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58281.9 LDB: =============== DONE WITH MIGRATION ================ 58281.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47673000 -351.647 -9.6583 322.559 -9.6583 50.1804 9.68422 322.559 9.68422 64.1442 GPRESSURE: 47673000 -322.935 -76.4855 235.894 190.786 -52.0297 8.32052 279.292 68.857 147.716 PRESSAVG: 47673000 26.4897 -40.2661 -13.9692 -40.2661 -34.3558 3.20247 -13.9692 3.20247 8.89328 GPRESSAVG: 47673000 26.6486 -41.0506 -15.0963 -38.3435 -36.2168 5.71604 -14.491 3.48403 8.10917 TIMING: 47673000 CPU: 58284, 0.00886599/step Wall: 58284, 0.00886599/step, 5.73088 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47673000 1865.3798 10363.8352 6827.2685 73.2013 -67920.1699 -490.4921 0.0000 0.0000 22026.7720 -27254.2051 311.2714 -49280.9771 -27079.8857 308.5048 -79.1075 -75.7494 312419.1828 0.3424 -0.4863 PRESSURE: 47673500 -111.836 -232.589 -125.307 -232.589 -195.629 -461.179 -125.307 -461.179 -451.484 GPRESSURE: 47673500 -44.3327 -509.013 -176.051 -138.994 -199.843 -534.94 -49.8237 -321.84 -406.91 PRESSAVG: 47673500 65.0046 23.884 9.35923 23.884 -59.6853 -3.19609 9.35923 -3.19609 -2.02264 GPRESSAVG: 47673500 67.2319 22.7543 7.69158 24.6975 -59.7172 -2.87135 12.0161 -3.52865 -3.34607 TIMING: 47673500 CPU: 58288.5, 0.00889511/step Wall: 58288.5, 0.00889511/step, 5.74847 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47673500 1870.3155 10322.4100 6872.7278 84.6163 -67730.2970 -651.4969 0.0000 0.0000 21988.3706 -27243.3535 310.7288 -49231.7242 -27071.8170 309.6316 -252.9832 -217.0286 312642.0556 1.0989 1.3895 PRESSURE: 47674000 -516.951 -40.3184 -457.692 -40.3184 202.913 260.307 -457.692 260.307 529.725 GPRESSURE: 47674000 -272.099 -104.532 -337.496 -44.9182 181.873 319.643 -656.718 146.19 395.101 PRESSAVG: 47674000 13.0519 17.7295 -91.3901 17.7295 20.7283 -41.2755 -91.3901 -41.2755 13.4937 GPRESSAVG: 47674000 14.4138 17.9434 -90.6116 18.2916 20.2647 -43.2009 -92.7326 -41.4533 14.1424 TIMING: 47674000 CPU: 58292.9, 0.00892255/step Wall: 58292.9, 0.00892255/step, 5.76496 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47674000 1841.7836 10286.8669 6805.4816 85.7928 -67855.2928 -479.7936 0.0000 0.0000 21936.5439 -27378.6177 309.9964 -49315.1616 -27201.0389 309.5360 71.8958 101.6250 311462.2070 15.7580 16.2736 LDB: ============= START OF LOAD BALANCING ============== 58295.8 LDB: ============== END OF LOAD BALANCING =============== 58295.8 LDB: =============== DONE WITH MIGRATION ================ 58295.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58296.1 LDB: Largest compute 280 load 0.040027 is 13.3% of average load 0.300250 LDB: Average compute 0.011329 is 3.8% of average load 0.300250 LDB: TIME 58296.1 LOAD: AVG 0.30025 MAX 0.326818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58296.1 LOAD: AVG 0.30025 MAX 0.326818 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58296.1 LOAD: AVG 0.30025 MAX 0.318088 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58296.1 LDB: =============== DONE WITH MIGRATION ================ 58296.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47674500 236.98 247.938 1.78576 247.938 198.395 213.568 1.78576 213.568 19.552 GPRESSURE: 47674500 164.482 81.9949 101.362 170.628 239.649 100.636 74.7213 232.281 74.5652 PRESSAVG: 47674500 24.0723 -17.8581 -29.3065 -17.8581 12.6942 33.7667 -29.3065 33.7667 -14.2587 GPRESSAVG: 47674500 23.6667 -17.0527 -29.6559 -16.2571 12.4408 33.8705 -27.468 35.9657 -14.7967 TIMING: 47674500 CPU: 58297.4, 0.00888341/step Wall: 58297.4, 0.00888341/step, 5.73843 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47674500 1853.5089 10252.3227 6843.2973 69.5826 -67721.8938 -519.1072 0.0000 0.0000 21938.6851 -27283.6043 310.0266 -49222.2894 -27109.1373 309.2473 151.6421 159.5654 311002.4349 7.5026 7.1036 WRITING COORDINATES TO DCD FILE AT STEP 47675000 WRITING COORDINATES TO RESTART FILE AT STEP 47675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47675000 -315.704 -359.987 -44.7138 -359.987 9.15766 136.029 -44.7138 136.029 121.196 GPRESSURE: 47675000 -183.805 -355.474 -32.9799 -267.162 -10.344 194.327 -82.9424 283.316 70.9055 PRESSAVG: 47675000 16.624 -17.8901 63.3198 -17.8901 15.1458 7.05475 63.3198 7.05475 17.2003 GPRESSAVG: 47675000 17.3381 -17.2249 64.5213 -17.5286 14.5225 7.31397 62.0575 7.15248 14.7827 TIMING: 47675000 CPU: 58301.9, 0.00894418/step Wall: 58301.9, 0.00894418/step, 5.77645 hours remaining, 3763.128906 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: 47675000 1915.6660 10359.8404 6842.4016 70.0083 -67659.7111 -545.8912 0.0000 0.0000 21696.1906 -27321.4953 306.5998 -49017.6859 -27159.6422 309.8122 -61.7836 -41.0811 312382.5704 16.3234 15.5478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47675000 PRESSURE: 47675500 422.744 -110.201 -432.312 -110.201 -100.237 -341.859 -432.312 -341.859 217.196 GPRESSURE: 47675500 635.275 -90.4492 -319.427 254.39 -91.3634 -271.52 -305.598 -344.917 153.173 PRESSAVG: 47675500 34.4199 -16.2442 -39.3795 -16.2442 -20.5341 16.7128 -39.3795 16.7128 7.95686 GPRESSAVG: 47675500 34.5159 -14.7429 -41.1063 -15.5755 -19.0339 14.4533 -38.2315 15.7557 7.88181 TIMING: 47675500 CPU: 58306.3, 0.00890986/step Wall: 58306.3, 0.00890986/step, 5.75304 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47675500 1866.1086 10282.0143 6917.7863 80.0032 -67825.1883 -627.0996 0.0000 0.0000 22006.8587 -27299.5168 310.9900 -49306.3754 -27126.6002 309.3024 179.9010 232.3615 311198.5591 7.2809 7.7879 LDB: ============= START OF LOAD BALANCING ============== 58310 LDB: ============== END OF LOAD BALANCING =============== 58310 LDB: =============== DONE WITH MIGRATION ================ 58310 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58310.4 LDB: Largest compute 113 load 0.041102 is 13.7% of average load 0.299880 LDB: Average compute 0.011328 is 3.8% of average load 0.299880 LDB: TIME 58310.4 LOAD: AVG 0.29988 MAX 0.32604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58310.4 LOAD: AVG 0.29988 MAX 0.32604 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58310.4 LOAD: AVG 0.29988 MAX 0.316431 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58310.4 LDB: =============== DONE WITH MIGRATION ================ 58310.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47676000 -164.281 -93.589 -71.2478 -93.589 -85.293 180.047 -71.2478 180.047 -428.07 GPRESSURE: 47676000 -198.443 -6.72513 -107.969 -152.964 36.451 184.815 44.4909 201.912 -489.379 PRESSAVG: 47676000 32.1763 -65.9002 -11.7621 -65.9002 5.58894 3.68093 -11.7621 3.68093 -16.1772 GPRESSAVG: 47676000 31.7603 -66.6007 -12.1539 -67.3522 5.89912 5.4756 -11.9513 4.86168 -16.6052 TIMING: 47676000 CPU: 58310.8, 0.00892284/step Wall: 58310.8, 0.00892284/step, 5.76019 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47676000 1888.8036 10345.2625 6829.5410 88.4978 -67539.3016 -672.9740 0.0000 0.0000 22100.5254 -26959.6453 312.3137 -49060.1707 -26783.3842 310.9925 -225.8812 -217.1237 313508.8584 7.1960 7.0181 PRESSURE: 47676500 -778.518 -675.951 -242.349 -675.951 -391.967 -289.051 -242.349 -289.051 306.896 GPRESSURE: 47676500 -576.043 -651.976 -270.78 -428.538 -403.75 -264.454 -245.737 -195.531 190.602 PRESSAVG: 47676500 0.550994 -11.9 -55.2127 -11.9 -8.1222 -9.358 -55.2127 -9.358 18.6706 GPRESSAVG: 47676500 0.887946 -11.2302 -54.6908 -12.6464 -9.8921 -9.93737 -55.6122 -9.99266 21.5181 TIMING: 47676500 CPU: 58315.2, 0.00889849/step Wall: 58315.2, 0.00889849/step, 5.74324 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47676500 1878.7706 10246.7037 6873.4906 88.6237 -67734.2860 -570.1862 0.0000 0.0000 22041.5031 -27175.3805 311.4796 -49216.8836 -27004.1051 311.2334 -287.8631 -263.0638 312056.2045 3.6998 4.1713 PRESSURE: 47677000 1077.81 -106.774 -15.7708 -106.774 304.201 -85.2354 -15.7708 -85.2354 -47.7525 GPRESSURE: 47677000 956.06 -259.194 176.275 36.0191 467.682 157.573 -110.867 -185.022 -46.7559 PRESSAVG: 47677000 -15.0354 -48.7302 -14.727 -48.7302 32.8663 -43.4029 -14.727 -43.4029 18.2087 GPRESSAVG: 47677000 -16.7292 -52.7088 -13.6248 -48.07 32.7085 -42.6664 -15.3352 -45.0041 18.2467 TIMING: 47677000 CPU: 58319.7, 0.0088681/step Wall: 58319.7, 0.0088681/step, 5.72239 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47677000 1858.7070 10279.2377 6843.2046 112.3655 -67595.4969 -591.1919 0.0000 0.0000 22089.8294 -27003.3447 312.1625 -49093.1741 -26826.0111 310.9555 444.7524 458.9955 310905.8618 12.0132 11.4086 LDB: ============= START OF LOAD BALANCING ============== 58324.3 LDB: ============== END OF LOAD BALANCING =============== 58324.3 LDB: =============== DONE WITH MIGRATION ================ 58324.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58324.6 LDB: Largest compute 116 load 0.038392 is 12.8% of average load 0.300488 LDB: Average compute 0.011341 is 3.8% of average load 0.300488 LDB: TIME 58324.6 LOAD: AVG 0.300488 MAX 0.324714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58324.6 LOAD: AVG 0.300488 MAX 0.324714 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58324.6 LOAD: AVG 0.300488 MAX 0.318228 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58324.6 LDB: =============== DONE WITH MIGRATION ================ 58324.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47677500 -275.248 209.311 183.572 209.311 6.25265 -124.492 183.572 -124.492 -114.099 GPRESSURE: 47677500 -212.578 119.933 341.874 51.4346 -21.2911 33.7717 38.4069 -152.871 -49.8539 PRESSAVG: 47677500 35.9623 -25.226 47.392 -25.226 -7.18229 17.1169 47.392 17.1169 5.19309 GPRESSAVG: 47677500 35.1563 -24.7895 49.2559 -26.5919 -6.41692 17.6553 47.7148 16.9238 6.27346 TIMING: 47677500 CPU: 58324.1, 0.00894029/step Wall: 58324.1, 0.00894029/step, 5.76773 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47677500 1816.3012 10338.4783 6822.3100 92.1464 -67760.3524 -523.8809 0.0000 0.0000 22038.9534 -27176.0440 311.4436 -49214.9975 -27000.8309 311.8009 -127.6982 -94.5743 312128.1162 11.3244 11.6709 PRESSURE: 47678000 -523.751 105.204 184.664 105.204 63.6056 -26.4277 184.664 -26.4277 857.134 GPRESSURE: 47678000 -490.538 76.0362 124.866 170.063 153.193 -37.1434 -73.417 -130.412 789.439 PRESSAVG: 47678000 18.7312 17.8906 81.932 17.8906 21.402 -25.4221 81.932 -25.4221 -38.5272 GPRESSAVG: 47678000 19.3818 19.7944 79.4598 18.3497 20.3789 -26.0028 81.9966 -25.661 -40.4297 TIMING: 47678000 CPU: 58328.6, 0.00886802/step Wall: 58328.6, 0.00886802/step, 5.71987 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47678000 1910.5660 10310.5706 6831.2973 84.1707 -67818.9555 -530.5874 0.0000 0.0000 21844.9956 -27367.9427 308.7027 -49212.9383 -27202.9866 310.3469 132.3294 150.6979 311303.0868 0.5354 -0.2230 PRESSURE: 47678500 -59.6456 -160.019 -244.26 -160.019 -193.499 -221.063 -244.26 -221.063 467.556 GPRESSURE: 47678500 -115.316 -17.9775 -366.273 -118.705 -167.625 -126.971 -51.8131 -245.624 515.757 PRESSAVG: 47678500 -36.3222 55.8181 17.3697 55.8181 -27.6474 50.9211 17.3697 50.9211 -2.43882 GPRESSAVG: 47678500 -34.9169 56.699 18.0172 56.0205 -29.323 51.9636 18.9641 48.7076 -2.15874 TIMING: 47678500 CPU: 58333, 0.00884749/step Wall: 58333, 0.0088475/step, 5.70541 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47678500 1855.4256 10365.7864 6873.8388 75.8734 -67636.0731 -593.9756 0.0000 0.0000 21886.9491 -27172.1754 309.2955 -49059.1245 -27000.3137 310.4601 71.4704 77.6056 312560.2669 -22.1362 -22.1329 LDB: ============= START OF LOAD BALANCING ============== 58338.5 LDB: ============== END OF LOAD BALANCING =============== 58338.5 LDB: =============== DONE WITH MIGRATION ================ 58338.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58338.8 LDB: Largest compute 2567 load 0.038538 is 12.8% of average load 0.300964 LDB: Average compute 0.011384 is 3.8% of average load 0.300964 LDB: TIME 58338.8 LOAD: AVG 0.300964 MAX 0.320262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58338.8 LOAD: AVG 0.300964 MAX 0.320262 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58338.8 LOAD: AVG 0.300964 MAX 0.318992 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58338.8 LDB: =============== DONE WITH MIGRATION ================ 58338.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47679000 491.942 109.869 -42.589 109.869 147.711 96.0346 -42.589 96.0346 732.679 GPRESSURE: 47679000 459.666 73.9407 -89.8864 77.9078 226.819 154.688 69.9792 200.713 661.161 PRESSAVG: 47679000 -5.27633 16.247 -39.0546 16.247 4.93591 23.5204 -39.0546 23.5204 -9.95975 GPRESSAVG: 47679000 -6.81338 14.0214 -36.4638 16.5493 6.82058 22.2782 -38.9582 26.428 -9.603 TIMING: 47679000 CPU: 58337.4, 0.0088933/step Wall: 58337.4, 0.0088933/step, 5.73371 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47679000 1866.3040 10369.7234 6859.8948 99.6797 -67681.5545 -592.1147 0.0000 0.0000 22000.8131 -27077.2543 310.9046 -49078.0674 -26899.8541 311.1200 457.4438 449.2153 309199.3758 -3.4334 -3.1986 PRESSURE: 47679500 118.005 81.8137 307.629 81.8137 -11.8495 -102.336 307.629 -102.336 322.503 GPRESSURE: 47679500 210.189 38.9912 153.709 236.638 -151.652 1.62544 432.194 -92.2527 452.51 PRESSAVG: 47679500 -39.247 -12.6675 -31.0342 -12.6675 25.1967 47.6431 -31.0342 47.6431 1.01083 GPRESSAVG: 47679500 -38.9208 -11.1196 -30.2954 -11.4402 24.5041 46.8542 -31.1857 48.0113 2.06999 TIMING: 47679500 CPU: 58341.9, 0.00890513/step Wall: 58341.9, 0.00890513/step, 5.7401 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47679500 1876.2622 10396.4905 6853.5807 93.0419 -67822.8185 -527.6415 0.0000 0.0000 21984.0699 -27147.0149 310.6680 -49131.0847 -26985.9076 311.1579 142.8862 170.3489 310114.9728 -4.3465 -4.1156 WRITING COORDINATES TO DCD FILE AT STEP 47680000 WRITING COORDINATES TO RESTART FILE AT STEP 47680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47680000 -242.136 -158.778 380.396 -158.778 -190.876 144.359 380.396 144.359 258.404 GPRESSURE: 47680000 -270.687 -395.031 308.067 -124.142 2.4447 209.909 245.015 156.635 132.342 PRESSAVG: 47680000 -38.7335 -37.6499 42.7941 -37.6499 17.6813 27.9687 42.7941 27.9687 -5.06429 GPRESSAVG: 47680000 -39.0115 -38.4807 43.2003 -38.1286 16.5704 27.1075 41.4112 26.3065 -4.13682 TIMING: 47680000 CPU: 58346.3, 0.00892191/step Wall: 58346.3, 0.00892191/step, 5.74967 hours remaining, 3763.128906 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: 47680000 1861.9445 10411.0757 6819.4275 79.7564 -68047.8897 -456.6820 0.0000 0.0000 21995.8268 -27336.5409 310.8341 -49332.3676 -27161.5596 310.6373 -58.2027 -45.3000 310186.8949 -8.7055 -8.8593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47680000 PRESSURE: 47680500 14.216 -4.32962 -109.64 -4.32962 -206.799 -189.39 -109.64 -189.39 -159.656 GPRESSURE: 47680500 30.605 -99.8558 -284.524 -125.175 -155.058 -134.128 -97.6008 -253.556 -169.48 PRESSAVG: 47680500 -26.389 -9.24161 -26.9702 -9.24161 3.31025 23.6557 -26.9702 23.6557 -22.5935 GPRESSAVG: 47680500 -25.885 -9.47102 -27.8091 -9.19143 2.78185 25.1263 -28.1749 26.3293 -23.0441 TIMING: 47680500 CPU: 58350.8, 0.008866/step Wall: 58350.8, 0.008866/step, 5.71241 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47680500 1863.0781 10341.4686 6856.0282 79.0846 -67987.0930 -405.3084 0.0000 0.0000 22168.0183 -27084.7236 313.2675 -49252.7419 -26895.9085 310.8116 -117.4133 -97.9775 310706.8205 -15.2241 -15.3824 LDB: ============= START OF LOAD BALANCING ============== 58352.7 LDB: ============== END OF LOAD BALANCING =============== 58352.7 LDB: =============== DONE WITH MIGRATION ================ 58352.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58353.1 LDB: Largest compute 280 load 0.042990 is 14.3% of average load 0.301646 LDB: Average compute 0.011380 is 3.8% of average load 0.301646 LDB: TIME 58353.1 LOAD: AVG 0.301646 MAX 0.323593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58353.1 LOAD: AVG 0.301646 MAX 0.323593 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58353.1 LOAD: AVG 0.301646 MAX 0.319026 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58353.1 LDB: =============== DONE WITH MIGRATION ================ 58353.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47681000 164.914 27.1303 232.413 27.1303 361.249 -149.026 232.413 -149.026 234.285 GPRESSURE: 47681000 43.5253 78.3464 282.454 60.3254 436.472 -85.1406 280.536 66.0309 332.379 PRESSAVG: 47681000 22.0141 -4.75684 -31.3452 -4.75684 37.1088 -14.3685 -31.3452 -14.3685 3.37762 GPRESSAVG: 47681000 20.6483 -4.17822 -30.1046 -4.03536 37.2214 -16.7462 -33.5895 -14.1901 4.26699 TIMING: 47681000 CPU: 58355.3, 0.00897388/step Wall: 58355.3, 0.00897388/step, 5.78067 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47681000 1853.5225 10482.7484 6823.4854 75.0755 -67945.2164 -440.7220 0.0000 0.0000 22028.3437 -27122.7628 311.2936 -49151.1065 -26954.9452 311.0315 253.4828 270.7922 311376.5945 20.8335 20.7122 PRESSURE: 47681500 326.566 301.967 -379.25 301.967 440.768 150.118 -379.25 150.118 1117.36 GPRESSURE: 47681500 478.506 158.689 -473.507 125.875 478.914 262.443 -263.3 100.902 962.981 PRESSAVG: 47681500 -47.6831 -31.4718 4.21099 -31.4718 -10.1779 -42.1035 4.21099 -42.1035 -18.0971 GPRESSAVG: 47681500 -47.5591 -30.411 4.50064 -32.1427 -9.61202 -40.6262 5.98214 -40.5803 -20.4532 TIMING: 47681500 CPU: 58359.7, 0.0088911/step Wall: 58359.7, 0.0088911/step, 5.72612 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47681500 1860.0516 10328.1899 6838.3303 86.6760 -67687.5500 -688.3385 0.0000 0.0000 22156.0176 -27106.6231 313.0979 -49262.6406 -26933.8057 311.7440 628.2323 640.1337 311046.9644 -25.3194 -25.8748 PRESSURE: 47682000 -79.3754 192.266 265.498 192.266 373.298 51.3853 265.498 51.3853 354.467 GPRESSURE: 47682000 -5.25212 113.229 298.286 303.387 333.74 96.6374 145.972 193.348 364.863 PRESSAVG: 47682000 19.8704 -10.5785 -44.4142 -10.5785 -25.6101 -2.40619 -44.4142 -2.40619 7.63987 GPRESSAVG: 47682000 18.6461 -11.591 -44.6318 -8.60583 -23.9684 -3.16954 -47.1984 -2.39503 6.0017 TIMING: 47682000 CPU: 58364.2, 0.00895345/step Wall: 58364.2, 0.00895345/step, 5.76503 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47682000 1900.8844 10353.9879 6815.0102 80.8919 -67791.1526 -542.8540 0.0000 0.0000 22069.6967 -27113.5354 311.8780 -49183.2321 -26929.7680 311.3409 216.1300 231.1171 311472.8932 0.6334 0.2265 LDB: ============= START OF LOAD BALANCING ============== 58367 LDB: ============== END OF LOAD BALANCING =============== 58367 LDB: =============== DONE WITH MIGRATION ================ 58367 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58367.4 LDB: Largest compute 280 load 0.037296 is 12.4% of average load 0.300218 LDB: Average compute 0.011342 is 3.8% of average load 0.300218 LDB: TIME 58367.4 LOAD: AVG 0.300218 MAX 0.323191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58367.4 LOAD: AVG 0.300218 MAX 0.323191 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58367.4 LOAD: AVG 0.300218 MAX 0.318002 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58367.4 LDB: =============== DONE WITH MIGRATION ================ 58367.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47682500 88.9949 -225.29 -130.528 -225.29 187.759 -43.5079 -130.528 -43.5079 173.906 GPRESSURE: 47682500 97.4587 -282.851 79.3693 -413.778 207.254 -9.42536 -153.039 -76.333 184.691 PRESSAVG: 47682500 -20.9986 -73.2043 -2.7489 -73.2043 -16.2189 -8.17887 -2.7489 -8.17887 3.83455 GPRESSAVG: 47682500 -20.2935 -73.8296 -0.908046 -74.7988 -19.2743 -5.93564 -3.09634 -9.52012 5.89234 TIMING: 47682500 CPU: 58368.6, 0.00888671/step Wall: 58368.6, 0.00888671/step, 5.72082 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47682500 1873.7648 10296.2736 6849.4100 73.4379 -67574.2719 -671.4992 0.0000 0.0000 21961.4929 -27191.3918 310.3489 -49152.8847 -27012.3593 310.7111 150.2197 163.1347 310997.5655 -11.1277 -11.2252 PRESSURE: 47683000 -401.459 41.1777 -5.80785 41.1777 -654.385 -486.8 -5.80785 -486.8 -408.683 GPRESSURE: 47683000 -225.374 0.647615 -83.8782 32.4092 -643.818 -481.504 199.428 -551.618 -488.593 PRESSAVG: 47683000 -4.61536 -13.2018 34.4657 -13.2018 66.0519 15.637 34.4657 15.637 0.094984 GPRESSAVG: 47683000 -5.17459 -15.3172 32.2815 -9.67974 65.0072 14.7525 33.4077 17.3176 0.264824 TIMING: 47683000 CPU: 58373.1, 0.00888715/step Wall: 58373.1, 0.00888715/step, 5.71987 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47683000 1875.7576 10376.2427 6828.0425 85.5502 -67493.1332 -764.6578 0.0000 0.0000 21997.5068 -27094.6912 310.8579 -49092.1980 -26920.9051 312.4749 -488.1755 -452.5948 310430.6417 20.5105 20.0325 PRESSURE: 47683500 -53.009 642.129 -315.515 642.129 -366.115 57.5497 -315.515 57.5497 -227.251 GPRESSURE: 47683500 -134.278 513.267 -184.504 594.551 -119.378 46.3378 -161.057 60.077 -296.981 PRESSAVG: 47683500 5.29341 37.8182 18.4552 37.8182 -85.0925 -48.6501 18.4552 -48.6501 7.84121 GPRESSAVG: 47683500 4.53506 39.7979 22.3769 37.5434 -86.071 -46.7404 19.4907 -50.2483 7.75872 TIMING: 47683500 CPU: 58377.5, 0.00890294/step Wall: 58377.5, 0.00890294/step, 5.7288 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47683500 1872.0306 10396.3222 6864.4214 84.5651 -67571.6494 -685.6251 0.0000 0.0000 21833.7251 -27206.2101 308.5434 -49039.9352 -27037.2476 310.5909 -215.4581 -183.5459 313009.2076 -23.9860 -24.5924 LDB: ============= START OF LOAD BALANCING ============== 58381.3 LDB: ============== END OF LOAD BALANCING =============== 58381.3 LDB: =============== DONE WITH MIGRATION ================ 58381.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58381.6 LDB: Largest compute 280 load 0.045151 is 15.0% of average load 0.300679 LDB: Average compute 0.011298 is 3.8% of average load 0.300679 LDB: TIME 58381.6 LOAD: AVG 0.300679 MAX 0.324724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58381.6 LOAD: AVG 0.300679 MAX 0.324724 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58381.6 LOAD: AVG 0.300679 MAX 0.318601 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58381.6 LDB: =============== DONE WITH MIGRATION ================ 58381.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47684000 -221.775 -317.902 -337.777 -317.902 -313.196 -44.4193 -337.777 -44.4193 -195.103 GPRESSURE: 47684000 -240.793 -100.656 -288.672 -205.949 -173.627 -12.4316 -262.26 149.909 -238.809 PRESSAVG: 47684000 -59.4421 69.4769 15.4806 69.4769 -15.4537 -58.81 15.4806 -58.81 5.96187 GPRESSAVG: 47684000 -59.428 67.6327 14.6334 70.7581 -14.8603 -58.8552 12.742 -58.9944 5.72601 TIMING: 47684000 CPU: 58382, 0.00894102/step Wall: 58382, 0.00894102/step, 5.75205 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47684000 1845.3974 10508.7769 6760.4918 104.4359 -67428.1040 -891.2471 0.0000 0.0000 22028.2768 -27071.9723 311.2927 -49100.2491 -26905.9665 310.1977 -243.3579 -217.7431 311093.3536 -22.9780 -22.8541 PRESSURE: 47684500 -486.571 211.037 161.535 211.037 -97.8782 104.534 161.535 104.534 -98.8411 GPRESSURE: 47684500 -577.7 302.313 255.318 181.773 -24.9847 62.6092 286.581 -118.921 16.5884 PRESSAVG: 47684500 40.9022 -11.8052 43.2027 -11.8052 -34.9351 36.0469 43.2027 36.0469 7.1437 GPRESSAVG: 47684500 40.2536 -13.2115 44.7786 -11.0626 -33.1755 36.2518 41.2457 33.8728 6.39749 TIMING: 47684500 CPU: 58386.5, 0.00894892/step Wall: 58386.5, 0.00894892/step, 5.7559 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47684500 1834.4967 10413.4239 6829.1975 84.1595 -67889.1466 -445.8052 0.0000 0.0000 21843.9980 -27329.6762 308.6886 -49173.6742 -27155.2592 310.7921 -227.7635 -195.3654 310971.7716 4.3703 4.4919 WRITING COORDINATES TO DCD FILE AT STEP 47685000 WRITING COORDINATES TO RESTART FILE AT STEP 47685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47685000 -261.428 -36.5247 110.169 -36.5247 98.4423 268.795 110.169 268.795 -274.447 GPRESSURE: 47685000 -532.025 62.9402 69.3739 66.6769 338.354 251.542 19.182 255.729 -232.781 PRESSAVG: 47685000 -63.9454 -45.5264 -20.0356 -45.5264 36.1584 33.0136 -20.0356 33.0136 0.809676 GPRESSAVG: 47685000 -63.6516 -44.6623 -20.2608 -45.0192 36.528 31.3845 -16.9345 33.1992 1.73599 TIMING: 47685000 CPU: 58391, 0.00905054/step Wall: 58391, 0.00905054/step, 5.82 hours remaining, 3763.128906 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: 47685000 1870.9487 10418.1637 6841.1269 81.9880 -67644.3783 -730.7358 0.0000 0.0000 22015.1135 -27147.7733 311.1067 -49162.8868 -26974.6545 309.3938 -145.8108 -142.1505 311502.9669 -8.9924 -8.4625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47685000 LDB: ============= START OF LOAD BALANCING ============== 58395.7 LDB: ============== END OF LOAD BALANCING =============== 58395.7 LDB: =============== DONE WITH MIGRATION ================ 58395.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58396 LDB: Largest compute 2561 load 0.042110 is 14.0% of average load 0.300883 LDB: Average compute 0.011318 is 3.8% of average load 0.300883 LDB: TIME 58396 LOAD: AVG 0.300883 MAX 0.332999 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58396 LOAD: AVG 0.300883 MAX 0.332999 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58396 LOAD: AVG 0.300883 MAX 0.317922 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58396 LDB: =============== DONE WITH MIGRATION ================ 58396 Info: useSync: 1 useProxySync: 0 PRESSURE: 47685500 -151.101 239.889 70.534 239.889 0.893859 -48.6648 70.534 -48.6648 427.4 GPRESSURE: 47685500 -25.7943 163.814 179.938 161.588 -48.8005 -122.237 1.85175 307.146 378.107 PRESSAVG: 47685500 -46.303 -65.6032 -9.88993 -65.6032 22.038 23.7499 -9.88993 23.7499 -3.3845 GPRESSAVG: 47685500 -44.6163 -65.4689 -9.05048 -66.8971 21.4754 24.1833 -10.5535 24.3042 -2.56674 TIMING: 47685500 CPU: 58395.5, 0.00905491/step Wall: 58395.5, 0.00905491/step, 5.82155 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47685500 1911.0681 10491.0681 6789.6823 81.6622 -67824.2610 -575.1109 0.0000 0.0000 21896.9258 -27228.9654 309.4365 -49125.8912 -27059.2985 310.4970 92.3978 101.1708 312708.2022 -9.2165 -8.5692 PRESSURE: 47686000 602.411 -279.821 2.44365 -279.821 103.641 80.3108 2.44365 80.3108 776.778 GPRESSURE: 47686000 477.71 -363.47 35.1922 -306.615 295.025 171.018 -29.4387 -31.4156 749.215 PRESSAVG: 47686000 -44.304 -68.7286 3.61084 -68.7286 56.0537 -13.0081 3.61084 -13.0081 -2.20676 GPRESSAVG: 47686000 -44.6184 -67.8904 6.67408 -68.9732 56.9775 -12.8263 5.04041 -13.7618 -1.83515 TIMING: 47686000 CPU: 58400, 0.0088618/step Wall: 58400, 0.0088618/step, 5.69617 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47686000 1824.7377 10319.8969 6814.6661 74.6398 -67793.6246 -394.9100 0.0000 0.0000 21817.7181 -27336.8758 308.3172 -49154.5939 -27164.7013 310.3404 494.2767 507.3166 311948.2720 3.1810 3.5080 PRESSURE: 47686500 -170.234 -38.2928 -297.626 -38.2928 -240.107 -155.846 -297.626 -155.846 434.891 GPRESSURE: 47686500 -120.868 -45.3752 -53.067 -49.264 -79.5162 -334.356 -169.302 -144.795 262.6 PRESSAVG: 47686500 -8.25322 4.50612 -55.3358 4.50612 10.5942 -2.01863 -55.3358 -2.01863 0.646965 GPRESSAVG: 47686500 -9.94135 6.98651 -56.2931 2.96114 12.8663 -2.77415 -52.8507 0.888873 -0.698831 TIMING: 47686500 CPU: 58404.4, 0.00889426/step Wall: 58404.4, 0.00889427/step, 5.7158 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47686500 1912.6645 10350.8817 6817.3026 83.4192 -67779.5628 -555.0113 0.0000 0.0000 22056.6019 -27113.7041 311.6930 -49170.3060 -26936.8685 310.5764 8.1834 20.7384 311122.3223 0.9960 0.7420 LDB: ============= START OF LOAD BALANCING ============== 58409.9 LDB: ============== END OF LOAD BALANCING =============== 58409.9 LDB: =============== DONE WITH MIGRATION ================ 58409.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58410.2 LDB: Largest compute 280 load 0.039758 is 13.2% of average load 0.300083 LDB: Average compute 0.011323 is 3.8% of average load 0.300083 LDB: TIME 58410.2 LOAD: AVG 0.300083 MAX 0.334658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58410.2 LOAD: AVG 0.300083 MAX 0.334658 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58410.2 LOAD: AVG 0.300083 MAX 0.316697 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58410.2 LDB: =============== DONE WITH MIGRATION ================ 58410.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47687000 697.341 -235.418 -87.3475 -235.418 272.27 -286.388 -87.3475 -286.388 378.85 GPRESSURE: 47687000 638.54 -165.132 -101.785 -113.951 328.124 -220.495 -138.398 -351.294 459.759 PRESSAVG: 47687000 -23.9728 45.0399 9.30893 45.0399 -22.8785 27.5784 9.30893 27.5784 -63.725 GPRESSAVG: 47687000 -23.5196 42.4911 8.87782 45.5261 -23.7283 26.1169 7.46697 26.3771 -63.7109 TIMING: 47687000 CPU: 58408.8, 0.00887051/step Wall: 58408.8, 0.0088705/step, 5.6993 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47687000 1847.0048 10458.7268 6804.9605 84.2822 -68089.0336 -312.3072 0.0000 0.0000 21998.4905 -27207.8758 310.8718 -49206.3664 -27035.9380 310.8297 449.4871 475.4743 310098.2447 -36.8587 -36.9863 PRESSURE: 47687500 -284.533 -248.319 482.449 -248.319 -602.503 -219.01 482.449 -219.01 11.9821 GPRESSURE: 47687500 -190.526 -181.96 349.211 -303.889 -617.708 -291.565 262.95 -115.773 -72.5468 PRESSAVG: 47687500 -3.49265 17.7277 16.4735 17.7277 29.1844 35.6176 16.4735 35.6176 31.1928 GPRESSAVG: 47687500 -2.23712 21.4132 16.04 14.8823 26.4883 33.8201 18.9015 35.259 31.0639 TIMING: 47687500 CPU: 58413.3, 0.00883479/step Wall: 58413.3, 0.00883479/step, 5.67513 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47687500 1892.0934 10522.1358 6856.2588 83.6721 -67884.0239 -540.1805 0.0000 0.0000 21916.8442 -27153.2001 309.7180 -49070.0443 -26980.7229 310.3245 -291.6849 -293.5934 310599.4991 18.9615 18.4384 PRESSURE: 47688000 -146.398 2.51063 -199.946 2.51063 -146.327 -67.1391 -199.946 -67.1391 -362.457 GPRESSURE: 47688000 37.212 26.6893 -135.412 -315.443 -171.005 65.7452 -40.8132 25.337 -424.321 PRESSAVG: 47688000 96.696 -52.5734 32.2769 -52.5734 -31.3525 -57.4312 32.2769 -57.4312 16.8176 GPRESSAVG: 47688000 95.9153 -54.6417 32.7966 -52.5178 -31.2379 -56.5641 31.7199 -58.7976 15.1573 TIMING: 47688000 CPU: 58417.7, 0.0089521/step Wall: 58417.7, 0.0089521/step, 5.74924 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47688000 1883.7129 10365.7704 6846.6764 72.7699 -67696.3288 -721.2557 0.0000 0.0000 22046.9005 -27201.7543 311.5559 -49248.6548 -27027.8239 310.4014 -218.3942 -186.0378 312281.6699 27.3871 26.6116 PRESSURE: 47688500 379.791 -122.718 81.7624 -122.718 484.699 343.738 81.7624 343.738 801.829 GPRESSURE: 47688500 324.088 -157.949 271.108 -136.744 583.819 176.653 227.984 420.794 788.975 PRESSAVG: 47688500 49.0184 -23.3688 -50.0046 -23.3688 -29.0798 -22.703 -50.0046 -22.703 -40.3366 GPRESSAVG: 47688500 49.3828 -25.8016 -49.0109 -20.9666 -30.1793 -22.9961 -48.0201 -21.9934 -39.9146 TIMING: 47688500 CPU: 58422.2, 0.00891065/step Wall: 58422.2, 0.00891065/step, 5.72138 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47688500 1874.5815 10293.0755 6865.2943 85.8135 -67701.0946 -574.1749 0.0000 0.0000 22071.3362 -27085.1684 311.9012 -49156.5047 -26914.3366 310.9713 555.4399 565.6275 310432.0665 -6.7993 -6.9037 LDB: ============= START OF LOAD BALANCING ============== 58424.1 LDB: ============== END OF LOAD BALANCING =============== 58424.1 LDB: =============== DONE WITH MIGRATION ================ 58424.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58424.5 LDB: Largest compute 280 load 0.039366 is 13.1% of average load 0.300342 LDB: Average compute 0.011369 is 3.8% of average load 0.300342 LDB: TIME 58424.5 LOAD: AVG 0.300342 MAX 0.323575 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58424.5 LOAD: AVG 0.300342 MAX 0.323575 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58424.5 LOAD: AVG 0.300342 MAX 0.318203 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58424.5 LDB: =============== DONE WITH MIGRATION ================ 58424.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47689000 -196.241 326.543 -326.547 326.543 -261.153 -136.094 -326.547 -136.094 102.36 GPRESSURE: 47689000 -162.523 275.511 -216.314 425.527 -207.241 -238.209 -340.946 51.9763 34.5171 PRESSAVG: 47689000 0.600037 -13.951 1.02187 -13.951 19.2395 -17.0805 1.02187 -17.0805 0.724861 GPRESSAVG: 47689000 -0.43761 -14.0171 2.29744 -15.8344 20.064 -15.1805 -1.07377 -15.9353 1.19035 TIMING: 47689000 CPU: 58426.7, 0.00896683/step Wall: 58426.7, 0.00896684/step, 5.75621 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47689000 1907.9456 10377.2745 6827.8971 86.6864 -67628.9260 -651.3884 0.0000 0.0000 22134.9955 -26945.5153 312.8008 -49080.5109 -26774.3058 311.3795 -118.3449 -111.7490 311106.2215 6.8548 6.9389 PRESSURE: 47689500 -616.611 -120.48 115.376 -120.48 -471.164 -70.4138 115.376 -70.4138 224.963 GPRESSURE: 47689500 -691.899 -88.2097 -19.6228 -210.632 -347.216 -38.4996 49.7869 -29.9597 186.124 PRESSAVG: 47689500 26.0623 -15.1135 49.1864 -15.1135 -27.9979 4.11622 49.1864 4.11622 -0.136777 GPRESSAVG: 47689500 27.8145 -15.0272 48.0935 -13.2523 -27.1082 3.30657 48.5931 3.75303 -0.559502 TIMING: 47689500 CPU: 58431.1, 0.00896053/step Wall: 58431.1, 0.00896053/step, 5.75092 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47689500 1927.0118 10417.3213 6794.5395 77.0893 -67527.6976 -745.6971 0.0000 0.0000 21560.9862 -27496.4467 304.6892 -49057.4329 -27326.2835 309.9539 -287.6039 -284.3303 310758.1154 -0.6908 0.0489 WRITING COORDINATES TO DCD FILE AT STEP 47690000 WRITING COORDINATES TO RESTART FILE AT STEP 47690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47690000 -42.0693 -225.645 541.771 -225.645 28.2111 141.844 541.771 141.844 82.3895 GPRESSURE: 47690000 -61.9654 -300.833 524.403 -157.245 -65.6549 147.756 471.245 210.182 238.021 PRESSAVG: 47690000 14.0021 -58.0201 38.4612 -58.0201 25.2934 -16.4461 38.4612 -16.4461 -17.2627 GPRESSAVG: 47690000 13.0585 -59.7586 37.6675 -57.1674 25.3457 -16.7588 36.9693 -17.9696 -16.6377 TIMING: 47690000 CPU: 58435.6, 0.00893642/step Wall: 58435.6, 0.00893642/step, 5.7342 hours remaining, 3763.128906 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: 47690000 1863.9367 10234.4956 6838.5091 89.9892 -68006.9064 -458.4031 0.0000 0.0000 21953.9575 -27484.4213 310.2425 -49438.3788 -27316.1685 308.5647 22.8438 36.8002 310034.8408 7.3443 7.2555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47690000 LDB: ============= START OF LOAD BALANCING ============== 58438.4 LDB: ============== END OF LOAD BALANCING =============== 58438.4 LDB: =============== DONE WITH MIGRATION ================ 58438.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58438.8 LDB: Largest compute 116 load 0.041128 is 13.7% of average load 0.300392 LDB: Average compute 0.011340 is 3.8% of average load 0.300392 LDB: TIME 58438.8 LOAD: AVG 0.300392 MAX 0.326448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58438.8 LOAD: AVG 0.300392 MAX 0.326448 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58438.8 LOAD: AVG 0.300392 MAX 0.317036 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58438.8 LDB: =============== DONE WITH MIGRATION ================ 58438.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47690500 -176.748 -31.5222 -100.741 -31.5222 675.92 -303.79 -100.741 -303.79 607.939 GPRESSURE: 47690500 -119.938 -112.273 -122.754 252.892 686.512 -131.912 -27.24 -210.882 534.78 PRESSAVG: 47690500 50.3697 -6.65707 -14.9632 -6.65707 -54.135 36.308 -14.9632 36.308 -12.3047 GPRESSAVG: 47690500 50.6877 -7.51175 -14.7909 -5.15339 -54.783 38.3147 -13.6462 37.5144 -13.0291 TIMING: 47690500 CPU: 58440.1, 0.00891568/step Wall: 58440.1, 0.00891568/step, 5.71966 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47690500 1785.7068 10217.7134 6827.9585 77.1427 -67666.3358 -684.3996 0.0000 0.0000 22155.7086 -27286.5055 313.0935 -49442.2140 -27097.9151 309.3851 369.0366 367.1180 311930.6840 -5.3566 -5.7081 PRESSURE: 47691000 -89.3347 -18.6488 -201.45 -18.6488 87.0413 -4.90923 -201.45 -4.90923 232.593 GPRESSURE: 47691000 -27.8065 -8.44152 -185.19 27.7527 117.973 48.9382 -217.545 129.715 116.666 PRESSAVG: 47691000 -15.623 -58.5253 79.6932 -58.5253 21.4753 -1.92803 79.6932 -1.92803 15.5288 GPRESSAVG: 47691000 -16.7081 -55.5637 80.1381 -58.3445 22.3219 -4.07055 79.5445 -3.00901 14.2023 TIMING: 47691000 CPU: 58444.6, 0.00895833/step Wall: 58444.6, 0.00895833/step, 5.74577 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47691000 1872.2466 10283.0357 6815.0982 76.4356 -67849.9161 -631.5887 0.0000 0.0000 21852.7359 -27581.9528 308.8120 -49434.6887 -27400.7267 309.2224 76.7665 68.9442 311270.2805 7.1270 6.6054 PRESSURE: 47691500 -157.207 106.464 213.927 106.464 529.613 -519.643 213.927 -519.643 100.04 GPRESSURE: 47691500 -88.9916 151.083 58.7329 13.8388 453.828 -509.253 178.313 -377.964 161.679 PRESSAVG: 47691500 -43.4843 -38.5351 51.8727 -38.5351 55.8852 -15.5586 51.8727 -15.5586 4.87023 GPRESSAVG: 47691500 -42.5383 -40.4028 50.9313 -39.7342 56.7114 -15.5452 52.5363 -14.9278 3.62011 TIMING: 47691500 CPU: 58449, 0.00896377/step Wall: 58449, 0.00896377/step, 5.74802 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47691500 1859.3502 10320.9941 6743.1488 82.9571 -67825.2051 -655.5028 0.0000 0.0000 21968.0462 -27506.2113 310.4416 -49474.2575 -27331.7071 308.6643 157.4821 175.5050 309360.9504 5.7570 5.9311 LDB: ============= START OF LOAD BALANCING ============== 58452.8 LDB: ============== END OF LOAD BALANCING =============== 58452.8 LDB: =============== DONE WITH MIGRATION ================ 58452.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58453.1 LDB: Largest compute 280 load 0.038332 is 12.7% of average load 0.301609 LDB: Average compute 0.011397 is 3.8% of average load 0.301609 LDB: TIME 58453.1 LOAD: AVG 0.301609 MAX 0.325064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58453.2 LOAD: AVG 0.301609 MAX 0.325064 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58453.2 LOAD: AVG 0.301609 MAX 0.319577 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58453.2 LDB: =============== DONE WITH MIGRATION ================ 58453.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47692000 168.9 -183.06 -15.9117 -183.06 -451.802 503.797 -15.9117 503.797 -396.68 GPRESSURE: 47692000 134.377 -96.2043 -47.4741 -201.138 -337.25 540.098 109.386 364.876 -409.556 PRESSAVG: 47692000 -2.5501 -25.4317 18.2698 -25.4317 13.0836 52.3133 18.2698 52.3133 0.344423 GPRESSAVG: 47692000 -0.934217 -24.0726 18.8979 -25.1366 13.8871 51.9974 18.5173 51.8287 0.0532426 TIMING: 47692000 CPU: 58453.5, 0.00900432/step Wall: 58453.5, 0.00900432/step, 5.77277 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47692000 1907.6139 10445.7276 6838.0042 94.5329 -68037.3311 -554.5615 0.0000 0.0000 21738.8041 -27567.2098 307.2020 -49306.0139 -27397.6507 309.0432 -226.5274 -204.1431 310027.3512 3.6260 4.3354 PRESSURE: 47692500 344.208 -480.329 -524.058 -480.329 249.34 -269.871 -524.058 -269.871 -349.059 GPRESSURE: 47692500 285.129 -436.954 -385.881 -285.708 341.051 -96.9458 -430.905 -190.253 -315.605 PRESSAVG: 47692500 0.708139 -91.7005 7.63597 -91.7005 -12.4276 17.6258 7.63597 17.6258 -21.56 GPRESSAVG: 47692500 0.240191 -90.4382 5.60594 -93.3794 -10.75 18.6362 8.43079 20.6206 -20.7164 TIMING: 47692500 CPU: 58458, 0.00887084/step Wall: 58458, 0.00887083/step, 5.68596 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47692500 1874.2565 10413.5642 6754.0671 83.4301 -67829.0478 -627.9982 0.0000 0.0000 21871.5078 -27460.2203 309.0773 -49331.7282 -27285.4839 309.4165 81.4963 103.5248 312049.6676 -11.0932 -10.4087 PRESSURE: 47693000 -85.7267 -328.929 -586.262 -328.929 -281.728 152.936 -586.262 152.936 -380.725 GPRESSURE: 47693000 -150.477 -210.486 -542.367 -307.625 -157.281 -85.318 -607.414 -91.0952 -354.875 PRESSAVG: 47693000 -70.1285 -23.4283 -0.212319 -23.4283 61.7918 5.85392 -0.212319 5.85392 -14.305 GPRESSAVG: 47693000 -67.8229 -21.9418 2.32039 -25.5463 59.8381 6.74961 -2.10268 3.02517 -13.952 TIMING: 47693000 CPU: 58462.4, 0.00884612/step Wall: 58462.4, 0.00884613/step, 5.66889 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47693000 1900.2434 10298.7550 6707.9647 80.3232 -67481.7851 -710.9359 0.0000 0.0000 22021.6298 -27183.8049 311.1988 -49205.4347 -27010.8230 310.2771 -249.3931 -220.8779 311596.8203 -7.5472 -7.3123 LDB: ============= START OF LOAD BALANCING ============== 58467 LDB: ============== END OF LOAD BALANCING =============== 58467 LDB: =============== DONE WITH MIGRATION ================ 58467 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58467.4 LDB: Largest compute 280 load 0.039307 is 13.1% of average load 0.300768 LDB: Average compute 0.011367 is 3.8% of average load 0.300768 LDB: TIME 58467.4 LOAD: AVG 0.300768 MAX 0.327285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58467.4 LOAD: AVG 0.300768 MAX 0.327285 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58467.4 LOAD: AVG 0.300768 MAX 0.317647 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58467.4 LDB: =============== DONE WITH MIGRATION ================ 58467.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47693500 -168.482 1.63278 -122.233 1.63278 -419.045 71.7525 -122.233 71.7525 -628.237 GPRESSURE: 47693500 -153.761 110.442 -210.632 42.933 -448.6 213.791 -84.8194 162.933 -615.42 PRESSAVG: 47693500 -27.6993 -29.5304 -43.8328 -29.5304 22.8589 0.478671 -43.8328 0.478671 -19.3774 GPRESSAVG: 47693500 -27.5781 -31.6168 -41.4659 -27.8013 23.2164 0.969592 -44.0854 0.274729 -20.0271 TIMING: 47693500 CPU: 58466.8, 0.00889597/step Wall: 58466.8, 0.00889597/step, 5.6996 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47693500 1875.9543 10488.5065 6821.5958 68.8848 -67360.6819 -862.3488 0.0000 0.0000 22161.4658 -26806.6235 313.1749 -48968.0893 -26623.0752 312.7578 -405.2549 -405.9271 311906.9306 -8.0726 -8.1296 PRESSURE: 47694000 -416.67 424.049 -2.55875 424.049 347.635 -24.4564 -2.55875 -24.4564 36.5413 GPRESSURE: 47694000 -126.958 291.601 10.8283 500.878 263.462 -156.369 76.3093 171.578 -63.171 PRESSAVG: 47694000 -33.2993 4.27191 -16.1308 4.27191 79.3907 2.39286 -16.1308 2.39286 3.90426 GPRESSAVG: 47694000 -34.6748 5.45805 -18.2212 3.54704 78.7777 0.451473 -17.96 2.63105 4.60121 TIMING: 47694000 CPU: 58471.3, 0.00887829/step Wall: 58471.3, 0.00887829/step, 5.68704 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47694000 1837.8478 10413.8556 6792.2790 79.5595 -67823.4450 -536.8398 0.0000 0.0000 21834.6827 -27402.0603 308.5569 -49236.7430 -27232.5694 310.6094 -10.8312 24.4441 310704.9314 16.6652 16.2347 PRESSURE: 47694500 547.121 -150.732 -179.089 -150.732 1063.84 249.429 -179.089 249.429 -95.822 GPRESSURE: 47694500 469.042 -81.9639 -193.235 -80.3312 952.582 156.108 -59.8024 196.503 144.975 PRESSAVG: 47694500 -25.0579 17.782 15.243 17.782 55.2443 5.31102 15.243 5.31102 17.3806 GPRESSAVG: 47694500 -27.4297 18.8924 14.0343 16.5672 55.6311 7.34561 15.927 4.84101 19.549 TIMING: 47694500 CPU: 58475.7, 0.00880949/step Wall: 58475.7, 0.00880949/step, 5.64175 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47694500 1843.6477 10334.6567 6814.1953 88.1724 -67685.9556 -645.0043 0.0000 0.0000 21878.0529 -27372.2349 309.1698 -49250.2878 -27199.5507 309.2854 505.0474 522.1996 311746.3785 15.8557 15.9168 LDB: ============= START OF LOAD BALANCING ============== 58481.2 LDB: ============== END OF LOAD BALANCING =============== 58481.2 LDB: =============== DONE WITH MIGRATION ================ 58481.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58481.5 LDB: Largest compute 2534 load 0.038541 is 12.9% of average load 0.299781 LDB: Average compute 0.011315 is 3.8% of average load 0.299781 LDB: TIME 58481.5 LOAD: AVG 0.299781 MAX 0.319706 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58481.5 LOAD: AVG 0.299781 MAX 0.319706 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58481.5 LOAD: AVG 0.299781 MAX 0.316347 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58481.5 LDB: =============== DONE WITH MIGRATION ================ 58481.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47695000 WRITING COORDINATES TO RESTART FILE AT STEP 47695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47695000 -142.706 90.2637 397.838 90.2637 361.768 49.9429 397.838 49.9429 194.577 GPRESSURE: 47695000 -64.7012 -135.684 491.881 -4.04644 222.876 12.4443 484.379 -10.6578 269.945 PRESSAVG: 47695000 16.3537 -20.6011 -32.1006 -20.6011 -10.3166 8.56747 -32.1006 8.56747 15.2752 GPRESSAVG: 47695000 16.7042 -19.0488 -33.7769 -22.1136 -13.2028 4.18922 -29.9462 10.4364 15.1627 TIMING: 47695000 CPU: 58480.1, 0.00891183/step Wall: 58480.1, 0.00891183/step, 5.70605 hours remaining, 3763.128906 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: 47695000 1854.7830 10498.1339 6819.5091 80.2137 -67769.1555 -506.8058 0.0000 0.0000 21838.3682 -27184.9534 308.6090 -49023.3217 -27019.6523 309.6284 137.8797 142.7066 311209.1147 7.1041 6.2213 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47695000 PRESSURE: 47695500 10.7152 87.9887 -444.852 87.9887 -463.777 20.6134 -444.852 20.6134 -75.5137 GPRESSURE: 47695500 165.754 54.1984 -274.867 131.168 -515.676 23.8809 -524.525 -23.2279 -115.836 PRESSAVG: 47695500 48.3118 35.5557 -39.3973 35.5557 -28.9797 -16.5752 -39.3973 -16.5752 28.2951 GPRESSAVG: 47695500 49.7431 35.5292 -39.1151 37.2038 -29.1303 -14.9214 -39.1068 -18.3026 28.3147 TIMING: 47695500 CPU: 58484.6, 0.00897909/step Wall: 58484.6, 0.00897909/step, 5.74786 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47695500 1866.2153 10279.4149 6757.4826 88.4340 -67934.1768 -556.0109 0.0000 0.0000 22045.1967 -27453.4441 311.5318 -49498.6408 -27275.6223 310.4784 -176.1919 -155.2528 310640.1071 15.8757 16.3092 PRESSURE: 47696000 -183.508 121.412 -287.008 121.412 -87.3801 250.09 -287.008 250.09 -563.172 GPRESSURE: 47696000 -135.426 -54.821 -331.021 -103.19 -117.051 396.991 -76.3476 244.632 -609.103 PRESSAVG: 47696000 -5.19393 -28.2839 8.08861 -28.2839 46.514 -54.7578 8.08861 -54.7578 9.6281 GPRESSAVG: 47696000 -6.17919 -29.3009 8.01611 -25.2017 46.6371 -53.355 8.44439 -51.7266 9.09846 TIMING: 47696000 CPU: 58489.1, 0.00892877/step Wall: 58489.1, 0.00892877/step, 5.71442 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47696000 1884.1112 10357.1017 6793.5117 85.1329 -67754.4680 -589.8289 0.0000 0.0000 22059.6834 -27164.7560 311.7365 -49224.4394 -26992.8660 309.5726 -278.0200 -287.1935 311379.3363 16.9827 16.5188 PRESSURE: 47696500 -55.7609 -262.581 -169.277 -262.581 -552.353 -52.8988 -169.277 -52.8988 -400.982 GPRESSURE: 47696500 -11.7291 -257.212 -130.346 -222.316 -675.835 107.794 -195.361 -71.6807 -250.9 PRESSAVG: 47696500 25.1801 -23.8772 -32.1753 -23.8772 -35.504 28.6467 -32.1753 28.6467 27.6819 GPRESSAVG: 47696500 22.4345 -23.5201 -32.5052 -25.1146 -35.4686 30.0914 -34.6688 26.5587 30.3797 TIMING: 47696500 CPU: 58493.5, 0.00887725/step Wall: 58493.5, 0.00887725/step, 5.68021 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47696500 1877.8452 10364.2303 6829.3852 71.5569 -67468.8357 -685.1315 0.0000 0.0000 21831.7218 -27179.2279 308.5151 -49010.9497 -27008.7887 311.4339 -336.3651 -312.8214 312350.3227 5.7860 5.7818 LDB: ============= START OF LOAD BALANCING ============== 58495.5 LDB: ============== END OF LOAD BALANCING =============== 58495.5 LDB: =============== DONE WITH MIGRATION ================ 58495.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58495.8 LDB: Largest compute 2561 load 0.038683 is 12.9% of average load 0.300533 LDB: Average compute 0.011339 is 3.8% of average load 0.300533 LDB: TIME 58495.8 LOAD: AVG 0.300533 MAX 0.320258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58495.8 LOAD: AVG 0.300533 MAX 0.320258 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58495.8 LOAD: AVG 0.300533 MAX 0.31779 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58495.9 LDB: =============== DONE WITH MIGRATION ================ 58495.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47697000 29.1629 -213.857 265.047 -213.857 -116.741 -33.4372 265.047 -33.4372 176.184 GPRESSURE: 47697000 143.386 -49.2772 313.942 -42.7909 -31.4246 -96.8844 92.6228 50.8638 11.2193 PRESSAVG: 47697000 79.5248 -35.4615 37.6694 -35.4615 -51.0938 67.6498 37.6694 67.6498 4.7091 GPRESSAVG: 47697000 79.8996 -34.352 37.3575 -34.3334 -48.386 66.8893 36.4223 66.9351 3.67668 TIMING: 47697000 CPU: 58498, 0.00895082/step Wall: 58498, 0.00895082/step, 5.72604 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47697000 1868.0352 10274.2532 6812.5163 75.8092 -67829.5651 -363.5512 0.0000 0.0000 21877.8002 -27284.7021 309.1662 -49162.5024 -27123.6908 310.1383 29.5352 41.0604 311317.7420 11.0467 11.7301 PRESSURE: 47697500 -471.189 -20.0284 -50.9672 -20.0284 -298.895 -313.121 -50.9672 -313.121 -260.44 GPRESSURE: 47697500 -392.643 29.616 -161.703 -44.6898 -237.26 -184.314 -53.0292 -130.196 -347.002 PRESSAVG: 47697500 14.1943 -52.7258 52.8709 -52.7258 33.8947 37.5114 52.8709 37.5114 -12.3778 GPRESSAVG: 47697500 14.5744 -53.3424 51.9664 -53.0291 32.4035 40.0745 53.5912 39.0456 -12.1623 TIMING: 47697500 CPU: 58502.5, 0.0088973/step Wall: 58502.5, 0.0088973/step, 5.69057 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47697500 1896.0516 10415.0841 6740.6061 77.1196 -67474.0460 -795.9622 0.0000 0.0000 22030.3409 -27110.8060 311.3219 -49141.1469 -26942.1057 310.6825 -343.5079 -325.6351 309718.6978 11.9038 11.6052 PRESSURE: 47698000 -186.31 139.645 -284.816 139.645 -174.862 -50.834 -284.816 -50.834 243.435 GPRESSURE: 47698000 -237.826 115.491 -217.219 -63.5888 -99.0869 -12.1187 -138.855 207.053 252.973 PRESSAVG: 47698000 -65.3474 -58.6877 -16.4333 -58.6877 18.093 5.41359 -16.4333 5.41359 -15.6599 GPRESSAVG: 47698000 -67.8941 -57.9774 -18.3711 -56.8247 17.707 5.99472 -18.6138 7.63786 -16.1079 TIMING: 47698000 CPU: 58506.9, 0.00891805/step Wall: 58506.9, 0.00891804/step, 5.70259 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47698000 1835.2735 10394.9916 6770.6178 74.8073 -67608.5909 -820.4385 0.0000 0.0000 21956.6328 -27396.7065 310.2803 -49353.3392 -27226.8916 310.6532 -39.2455 -27.9797 310451.3500 -20.9714 -22.0984 LDB: ============= START OF LOAD BALANCING ============== 58509.7 LDB: ============== END OF LOAD BALANCING =============== 58509.7 LDB: =============== DONE WITH MIGRATION ================ 58509.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58510.1 LDB: Largest compute 280 load 0.040304 is 13.4% of average load 0.300838 LDB: Average compute 0.011349 is 3.8% of average load 0.300838 LDB: TIME 58510.1 LOAD: AVG 0.300838 MAX 0.32887 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58510.1 LOAD: AVG 0.300838 MAX 0.32887 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58510.1 LOAD: AVG 0.300838 MAX 0.318506 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58510.1 LDB: =============== DONE WITH MIGRATION ================ 58510.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47698500 703.374 -12.7034 -242.501 -12.7034 210.385 499.243 -242.501 499.243 308.948 GPRESSURE: 47698500 460.23 -211.827 -237.678 16.2944 402.302 471.809 -233.434 385.143 464.56 PRESSAVG: 47698500 44.4901 -32.6175 -64.8626 -32.6175 61.3005 38.8487 -64.8626 38.8487 20.2539 GPRESSAVG: 47698500 45.076 -33.4629 -65.1137 -32.7124 59.3357 38.0268 -65.4831 38.8045 18.6559 TIMING: 47698500 CPU: 58511.4, 0.00886498/step Wall: 58511.4, 0.00886498/step, 5.66743 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47698500 1873.0314 10268.4624 6807.7763 93.1750 -68084.0439 -442.8946 0.0000 0.0000 22022.5717 -27461.9217 311.2121 -49484.4934 -27292.2086 309.6478 407.5691 442.3640 309772.0032 42.0148 41.0225 PRESSURE: 47699000 -228.184 413.207 -221.197 413.207 -236.007 493.372 -221.197 493.372 126.983 GPRESSURE: 47699000 -235.152 514.841 -218.89 387.548 -76.6969 522.796 -27.4793 637.58 77.9647 PRESSAVG: 47699000 -82.1569 60.1876 -63.9781 60.1876 95.5253 43.619 -63.9781 43.619 -16.0358 GPRESSAVG: 47699000 -82.1281 59.1741 -63.4231 59.6576 95.4115 44.9299 -63.7367 45.4385 -15.5463 TIMING: 47699000 CPU: 58515.8, 0.00892356/step Wall: 58515.8, 0.00892356/step, 5.70364 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47699000 1875.7462 10312.0102 6781.3730 101.5529 -68062.4584 -445.0803 0.0000 0.0000 21876.6880 -27560.1684 309.1505 -49436.8564 -27387.5659 309.5809 -112.4026 -77.9613 310812.2698 -0.8891 -0.7543 PRESSURE: 47699500 104.575 41.3464 -81.2037 41.3464 -61.7166 42.9613 -81.2037 42.9613 -14.2196 GPRESSURE: 47699500 255.223 204.613 -67.6572 280.543 -73.2296 34.3213 -268.619 57.4134 -80.624 PRESSAVG: 47699500 32.7488 -12.8155 -92.3157 -12.8155 -35.9052 54.2075 -92.3157 54.2075 25.8812 GPRESSAVG: 47699500 34.3146 -12.4995 -92.3057 -14.1903 -36.5106 56.0892 -92.2388 51.8374 24.212 TIMING: 47699500 CPU: 58520.3, 0.00888311/step Wall: 58520.3, 0.00888311/step, 5.67655 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47699500 1850.3113 10270.0333 6795.3155 91.7035 -67904.5337 -639.6321 0.0000 0.0000 21765.7277 -27771.0744 307.5825 -49536.8021 -27600.8148 308.2062 9.5462 33.7896 310575.0236 7.5749 7.3387 LDB: ============= START OF LOAD BALANCING ============== 58524 LDB: ============== END OF LOAD BALANCING =============== 58524 LDB: =============== DONE WITH MIGRATION ================ 58524 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58524.3 LDB: Largest compute 280 load 0.042097 is 14.0% of average load 0.301302 LDB: Average compute 0.011355 is 3.8% of average load 0.301302 LDB: TIME 58524.3 LOAD: AVG 0.301302 MAX 0.327197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58524.3 LOAD: AVG 0.301302 MAX 0.327197 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58524.3 LOAD: AVG 0.301302 MAX 0.318938 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58524.3 LDB: =============== DONE WITH MIGRATION ================ 58524.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47700000 WRITING COORDINATES TO RESTART FILE AT STEP 47700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47700000 275.171 1.31882 -381.197 1.31882 417.162 95.5789 -381.197 95.5789 190.341 GPRESSURE: 47700000 240.13 -55.062 -300.028 -208.441 386.439 55.8547 -129.186 14.4553 349.425 PRESSAVG: 47700000 -24.8689 -10.3931 -28.0971 -10.3931 51.4278 24.3798 -28.0971 24.3798 -21.5134 GPRESSAVG: 47700000 -23.7625 -7.8416 -29.6916 -11.7015 50.5992 24.9474 -29.955 25.5532 -22.2775 TIMING: 47700000 CPU: 58524.7, 0.00898686/step Wall: 58524.7, 0.00898686/step, 5.7416 hours remaining, 3763.128906 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: 47700000 1884.5540 10298.3167 6810.4662 79.2989 -67815.7106 -618.7791 0.0000 0.0000 21759.7648 -27602.0891 307.4982 -49361.8538 -27439.3806 308.2627 294.2245 325.3313 310411.9905 1.6818 1.5197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47700000 PRESSURE: 47700500 -275.957 89.8147 19.5032 89.8147 -821.307 -235.853 19.5032 -235.853 24.0142 GPRESSURE: 47700500 -247.37 -101.43 69.9826 -106.497 -741.083 -149.588 107.769 -141.071 -79.2167 PRESSAVG: 47700500 -6.34478 -34.2639 -42.738 -34.2639 -19.1158 -19.121 -42.738 -19.121 -14.5224 GPRESSAVG: 47700500 -8.28703 -34.7381 -41.0193 -34.2043 -16.0066 -18.6005 -43.8917 -19.8961 -12.6687 TIMING: 47700500 CPU: 58529.2, 0.00890566/step Wall: 58529.2, 0.00890566/step, 5.68849 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47700500 1813.7725 10317.6027 6791.2130 77.9088 -67768.3577 -622.9045 0.0000 0.0000 21987.4418 -27403.3234 310.7156 -49390.7652 -27225.4172 309.4271 -357.7498 -355.8898 311644.3251 -13.3277 -12.3208 PRESSURE: 47701000 437.234 -42.8538 268.896 -42.8538 -25.7959 -321.717 268.896 -321.717 523.797 GPRESSURE: 47701000 503.884 75.8221 130.811 -121.247 66.6203 -378.174 171.234 -85.564 385.498 PRESSAVG: 47701000 69.0181 14.9628 -50.7408 14.9628 -60.1763 20.577 -50.7408 20.577 -9.89508 GPRESSAVG: 47701000 70.3318 14.1498 -51.103 14.1546 -59.9471 22.3469 -48.085 18.924 -10.7236 TIMING: 47701000 CPU: 58533.7, 0.0088998/step Wall: 58533.7, 0.0088998/step, 5.68351 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47701000 1834.2741 10311.7771 6826.1737 74.4688 -67638.4238 -651.2684 0.0000 0.0000 21942.7957 -27300.2029 310.0847 -49242.9987 -27136.6340 309.9267 311.7452 318.6673 310543.0284 -0.3511 -0.1130 LDB: ============= START OF LOAD BALANCING ============== 58538.3 LDB: ============== END OF LOAD BALANCING =============== 58538.3 LDB: =============== DONE WITH MIGRATION ================ 58538.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58538.6 LDB: Largest compute 116 load 0.041494 is 13.8% of average load 0.300535 LDB: Average compute 0.011380 is 3.8% of average load 0.300535 LDB: TIME 58538.6 LOAD: AVG 0.300535 MAX 0.320158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58538.6 LOAD: AVG 0.300535 MAX 0.320158 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58538.6 LOAD: AVG 0.300535 MAX 0.318361 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58538.6 LDB: =============== DONE WITH MIGRATION ================ 58538.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47701500 778.807 227.39 307.983 227.39 332.03 322.895 307.983 322.895 79.1871 GPRESSURE: 47701500 838.375 262.955 322.042 162.289 269.123 379.225 239.604 308.691 170.239 PRESSAVG: 47701500 58.7165 33.8456 42.5263 33.8456 17.1041 -22.3875 42.5263 -22.3875 -15.3234 GPRESSAVG: 47701500 59.5909 35.9774 42.299 32.1113 17.8874 -22.1771 41.7881 -23.6948 -15.244 TIMING: 47701500 CPU: 58538.1, 0.00890386/step Wall: 58538.1, 0.00890386/step, 5.68487 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47701500 1826.6706 10444.6991 6763.8378 81.8967 -67450.2439 -902.8654 0.0000 0.0000 21832.6913 -27403.3138 308.5288 -49236.0051 -27234.1659 310.3630 396.6749 425.9121 309227.5785 20.1657 20.7448 PRESSURE: 47702000 -601.908 270.02 -68.322 270.02 -207.739 -202.397 -68.322 -202.397 -283.595 GPRESSURE: 47702000 -668.76 226.416 -55.0209 62.0686 -198.428 -163.492 -41.4155 -180.966 -151.45 PRESSAVG: 47702000 60.4509 0.447524 23.4788 0.447524 -57.6787 9.18139 23.4788 9.18139 9.86476 GPRESSAVG: 47702000 59.4571 -0.871341 24.7139 3.82322 -56.3181 9.02484 24.0628 7.4345 9.8483 TIMING: 47702000 CPU: 58542.6, 0.00899282/step Wall: 58542.6, 0.00899282/step, 5.74041 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47702000 1875.1919 10307.5549 6815.8018 83.1322 -67670.6430 -646.4538 0.0000 0.0000 21932.3784 -27303.0376 309.9375 -49235.4161 -27131.4447 309.6520 -364.4140 -339.5458 310717.8110 4.2123 4.3291 PRESSURE: 47702500 213.273 -23.9387 -310.619 -23.9387 247.121 54.6646 -310.619 54.6646 -653.322 GPRESSURE: 47702500 72.8448 17.4155 -275.917 -218.967 204.978 -69.5998 -214.745 115.26 -445.858 PRESSAVG: 47702500 24.5321 -2.21563 24.0241 -2.21563 2.00845 77.6049 24.0241 77.6049 -7.08145 GPRESSAVG: 47702500 24.7925 -4.58983 23.5851 -2.34964 2.97484 75.8718 23.686 76.0867 -8.03556 TIMING: 47702500 CPU: 58547.1, 0.00896613/step Wall: 58547.1, 0.00896613/step, 5.72213 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47702500 1876.4816 10256.5329 6823.7104 85.7867 -67643.5375 -779.2954 0.0000 0.0000 22068.0596 -27312.2616 311.8549 -49380.3213 -27140.8083 310.3570 -64.3094 -56.0114 309590.9294 6.4864 6.5773 LDB: ============= START OF LOAD BALANCING ============== 58552.6 LDB: ============== END OF LOAD BALANCING =============== 58552.6 LDB: =============== DONE WITH MIGRATION ================ 58552.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58552.9 LDB: Largest compute 2534 load 0.039351 is 13.1% of average load 0.301202 LDB: Average compute 0.011371 is 3.8% of average load 0.301202 LDB: TIME 58553 LOAD: AVG 0.301202 MAX 0.330756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58553 LOAD: AVG 0.301202 MAX 0.330756 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58553 LOAD: AVG 0.301202 MAX 0.318785 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58553 LDB: =============== DONE WITH MIGRATION ================ 58553 Info: useSync: 1 useProxySync: 0 PRESSURE: 47703000 -344.76 423.451 -113.059 423.451 249.065 -113.209 -113.059 -113.209 -413.463 GPRESSURE: 47703000 -407.818 462.484 39.8135 170.212 274.102 -81.1206 83.659 -111.723 -360.881 PRESSAVG: 47703000 21.6846 26.5815 4.85753 26.5815 16.7943 21.7153 4.85753 21.7153 -25.1047 GPRESSAVG: 47703000 19.6683 26.6339 6.80723 27.2785 17.7724 20.6347 2.68857 22.544 -24.392 TIMING: 47703000 CPU: 58551.6, 0.00893484/step Wall: 58551.6, 0.00893484/step, 5.70092 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47703000 1876.2033 10339.8892 6824.5227 82.1074 -67431.0369 -906.4487 0.0000 0.0000 21799.4414 -27415.3216 308.0589 -49214.7630 -27255.0508 310.4195 -169.7195 -164.8656 310432.1630 4.4581 4.3495 PRESSURE: 47703500 11.7748 41.9622 43.1878 41.9622 115.745 194.399 43.1878 194.399 -653.415 GPRESSURE: 47703500 18.0066 61.2363 173.664 238.062 202.287 225.895 -40.8099 383.465 -627.303 PRESSAVG: 47703500 8.36038 -26.9597 5.52033 -26.9597 -26.2057 21.2103 5.52033 21.2103 0.674619 GPRESSAVG: 47703500 9.4443 -25.4242 5.60591 -27.3306 -26.5288 20.9523 5.62425 24.6944 2.1403 TIMING: 47703500 CPU: 58556, 0.00888879/step Wall: 58556, 0.0088888/step, 5.67031 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47703500 1895.8790 10390.2215 6791.5960 83.6747 -67546.8493 -671.8217 0.0000 0.0000 21988.9967 -27068.3032 310.7376 -49057.2999 -26903.1549 310.3441 -175.2983 -135.6698 311797.5973 -5.7236 -4.9814 PRESSURE: 47704000 532.258 170.64 105.22 170.64 388.571 -65.8634 105.22 -65.8634 499.387 GPRESSURE: 47704000 555.692 66.7225 55.0799 209.083 420.818 -185.669 241.13 67.6081 552.744 PRESSAVG: 47704000 -7.78392 37.1568 28.9544 37.1568 -11.7724 -24.1428 28.9544 -24.1428 -1.61393 GPRESSAVG: 47704000 -6.41403 36.8325 28.4512 35.6072 -12.8616 -25.251 30.0353 -26.3748 -0.321234 TIMING: 47704000 CPU: 58560.4, 0.00888838/step Wall: 58560.4, 0.00888838/step, 5.66881 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47704000 1867.1583 10405.5328 6769.7953 83.6581 -67697.6262 -380.2090 0.0000 0.0000 22118.6749 -26833.0158 312.5702 -48951.6907 -26656.0279 311.4530 473.4050 509.7512 311499.2975 -7.0567 -6.5323 PRESSURE: 47704500 400.662 -167.181 286.515 -167.181 -337.029 -160.806 286.515 -160.806 105.318 GPRESSURE: 47704500 361.866 -267.962 201.79 -120.968 -283.916 -79.9026 122.813 -341.629 116.049 PRESSAVG: 47704500 -16.74 -26.7909 67.9353 -26.7909 -18.4401 -6.0392 67.9353 -6.0392 -16.9634 GPRESSAVG: 47704500 -17.7505 -26.5702 66.6446 -26.5017 -18.6026 -7.72581 68.4292 -2.46541 -15.1081 TIMING: 47704500 CPU: 58564.9, 0.00894603/step Wall: 58564.9, 0.00894603/step, 5.70434 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47704500 1872.2982 10341.4712 6836.9080 78.4212 -67620.8149 -671.6876 0.0000 0.0000 21861.6044 -27301.7996 308.9374 -49163.4040 -27131.4003 310.5607 56.3170 64.6661 311409.8326 -17.3812 -17.1537 LDB: ============= START OF LOAD BALANCING ============== 58566.9 LDB: ============== END OF LOAD BALANCING =============== 58566.9 LDB: =============== DONE WITH MIGRATION ================ 58566.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58567.2 LDB: Largest compute 114 load 0.037952 is 12.6% of average load 0.300494 LDB: Average compute 0.011341 is 3.8% of average load 0.300494 LDB: TIME 58567.2 LOAD: AVG 0.300494 MAX 0.326735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58567.2 LOAD: AVG 0.300494 MAX 0.326735 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58567.2 LOAD: AVG 0.300494 MAX 0.317497 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58567.2 LDB: =============== DONE WITH MIGRATION ================ 58567.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47705000 WRITING COORDINATES TO RESTART FILE AT STEP 47705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47705000 -230.656 -140.027 -172.052 -140.027 -472.608 41.972 -172.052 41.972 -318.895 GPRESSURE: 47705000 -239.688 -437.538 -247.277 -96.7746 -387.304 16.967 -282.781 256.888 -372.967 PRESSAVG: 47705000 -37.4427 14.9661 71.2016 14.9661 -4.84405 -20.7465 71.2016 -20.7465 35.5192 GPRESSAVG: 47705000 -36.7603 15.8016 72.6198 14.6238 -5.12667 -21.0336 70.7163 -19.1916 32.8768 TIMING: 47705000 CPU: 58571.8, 0.0136752/step Wall: 58571.8, 0.0136752/step, 8.71795 hours remaining, 3763.128906 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: 47705000 1885.4409 10301.0120 6832.9075 84.0589 -67461.3124 -839.9751 0.0000 0.0000 21923.1033 -27274.7648 309.8064 -49197.8682 -27097.9246 308.7394 -340.7198 -333.3197 310862.0808 -2.2559 -3.0034 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47705000 PRESSURE: 47705500 -9.309 -316.179 -152.26 -316.179 56.9486 -209.955 -152.26 -209.955 -66.2509 GPRESSURE: 47705500 86.9541 -199.354 -107.052 -313.062 96.625 -170.377 -85.6698 -57.495 -20.2325 PRESSAVG: 47705500 3.424 -32.5207 -48.1805 -32.5207 38.4264 35.7138 -48.1805 35.7138 6.91579 GPRESSAVG: 47705500 4.85391 -33.9439 -50.538 -36.9825 38.6834 34.016 -47.0582 35.0721 7.99541 TIMING: 47705500 CPU: 58576.2, 0.00888791/step Wall: 58576.2, 0.00888791/step, 5.66481 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47705500 1880.4932 10357.5080 6830.9059 83.8212 -67622.2709 -569.1725 0.0000 0.0000 22025.6092 -27013.1060 311.2550 -49038.7152 -26850.5669 310.0894 -6.2038 54.4489 310325.5769 16.2554 17.1776 PRESSURE: 47706000 258.911 -236.479 194.928 -236.479 99.843 -215.886 194.928 -215.886 -105.185 GPRESSURE: 47706000 277.336 -3.73916 73.5371 -199.001 -0.115562 -60.6428 -55.7138 -420.376 60.7515 PRESSAVG: 47706000 -13.6236 -25.4183 42.3746 -25.4183 -32.5822 -34.973 42.3746 -34.973 -10.9386 GPRESSAVG: 47706000 -14.9349 -25.8199 44.7972 -26.6286 -29.276 -35.9812 43.3928 -35.8788 -10.7602 TIMING: 47706000 CPU: 58580.7, 0.00892536/step Wall: 58580.7, 0.00892536/step, 5.68744 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47706000 1832.9263 10221.8703 6833.2755 92.4918 -67456.9543 -788.4386 0.0000 0.0000 21844.3256 -27420.5034 308.6932 -49264.8290 -27248.7196 309.6715 84.5232 112.6573 310316.9572 -19.0481 -18.3237 LDB: ============= START OF LOAD BALANCING ============== 58583.5 LDB: ============== END OF LOAD BALANCING =============== 58583.5 LDB: =============== DONE WITH MIGRATION ================ 58583.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58583.9 LDB: Largest compute 2536 load 0.038405 is 12.7% of average load 0.301328 LDB: Average compute 0.011413 is 3.8% of average load 0.301328 LDB: TIME 58583.9 LOAD: AVG 0.301328 MAX 0.324755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58583.9 LOAD: AVG 0.301328 MAX 0.324755 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58583.9 LOAD: AVG 0.301328 MAX 0.319067 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58583.9 LDB: =============== DONE WITH MIGRATION ================ 58583.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47706500 -150.041 251.982 416.055 251.982 -238.207 108.421 416.055 108.421 -753.83 GPRESSURE: 47706500 -181.755 283.096 186.91 116.546 -170.17 130.049 389.248 211.846 -683.426 PRESSAVG: 47706500 -35.2094 -40.7619 -7.45706 -40.7619 -8.65307 -2.47768 -7.45706 -2.47768 -8.03624 GPRESSAVG: 47706500 -36.2617 -40.3653 -8.55613 -41.2371 -6.40004 -3.81213 -7.87956 -1.68466 -8.9748 TIMING: 47706500 CPU: 58585.2, 0.00905475/step Wall: 58585.2, 0.00905475/step, 5.76863 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47706500 1866.2445 10345.1339 6793.2259 75.3475 -67456.3502 -745.3464 0.0000 0.0000 21805.4989 -27316.2458 308.1445 -49121.7447 -27144.0054 309.2303 -380.6924 -345.1167 310073.9222 -17.2996 -17.2122 PRESSURE: 47707000 79.0361 247.031 50.4062 247.031 227.118 -214.068 50.4062 -214.068 -140.983 GPRESSURE: 47707000 47.9985 174.174 -59.6567 254.496 315.569 -283.103 18.0776 -392.408 -109.03 PRESSAVG: 47707000 -53.3041 16.015 23.9644 16.015 13.9257 25.9681 23.9644 25.9681 -1.43545 GPRESSAVG: 47707000 -52.0461 18.7718 23.2236 16.8145 14.6704 24.917 24.0172 23.0235 -2.77447 TIMING: 47707000 CPU: 58589.7, 0.0090358/step Wall: 58589.7, 0.0090358/step, 5.7553 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47707000 1860.6492 10322.5828 6902.8450 84.2712 -67669.4180 -569.2986 0.0000 0.0000 22040.5076 -27027.8607 311.4655 -49068.3683 -26846.0777 309.9962 55.0572 84.8459 310442.3613 -13.6046 -13.3834 PRESSURE: 47707500 -60.9854 57.41 167.916 57.41 444.003 -18.2076 167.916 -18.2076 319.17 GPRESSURE: 47707500 -17.5541 8.73697 313.709 101.445 465.614 86.3032 192.11 101.786 282.549 PRESSAVG: 47707500 -7.34595 -94.5847 -3.40191 -94.5847 19.7834 -27.6542 -3.40191 -27.6542 -18.2125 GPRESSAVG: 47707500 -7.01113 -96.8799 -2.05167 -95.6749 20.8427 -27.4529 -0.469985 -24.4024 -17.2491 TIMING: 47707500 CPU: 58594.2, 0.00898266/step Wall: 58594.2, 0.00898266/step, 5.72021 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47707500 1867.8789 10364.4437 6865.7203 77.1952 -67630.8914 -665.8496 0.0000 0.0000 22192.3860 -26929.1170 313.6118 -49121.5029 -26759.3462 311.2198 234.0626 243.5363 311803.9893 -1.9250 -1.1392 LDB: ============= START OF LOAD BALANCING ============== 58597.9 LDB: ============== END OF LOAD BALANCING =============== 58597.9 LDB: =============== DONE WITH MIGRATION ================ 58597.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58598.3 LDB: Largest compute 280 load 0.041462 is 13.8% of average load 0.300084 LDB: Average compute 0.011319 is 3.8% of average load 0.300084 LDB: TIME 58598.3 LOAD: AVG 0.300084 MAX 0.321766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58598.3 LOAD: AVG 0.300084 MAX 0.321766 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58598.3 LOAD: AVG 0.300084 MAX 0.318 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58598.3 LDB: =============== DONE WITH MIGRATION ================ 58598.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47708000 535.746 232.548 -69.3459 232.548 -282.709 -17.0169 -69.3459 -17.0169 123.299 GPRESSURE: 47708000 508.037 67.9528 -56.928 115.896 -232.438 -186.899 -163.296 71.6371 150.831 PRESSAVG: 47708000 -33.7207 -56.0614 -2.27388 -56.0614 -40.8028 -20.9995 -2.27388 -20.9995 4.62404 GPRESSAVG: 47708000 -34.2203 -55.3535 -2.53282 -54.5896 -39.9242 -21.6492 -3.6034 -22.7408 4.83267 TIMING: 47708000 CPU: 58598.7, 0.00898544/step Wall: 58598.7, 0.00898544/step, 5.72073 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47708000 1836.1779 10292.2046 6872.1777 75.2950 -67808.9928 -508.2139 0.0000 0.0000 21946.8381 -27294.5134 310.1419 -49241.3515 -27127.8159 310.6742 125.4451 142.1433 311615.9160 -23.2998 -23.1039 PRESSURE: 47708500 -173.767 -276.299 -123.06 -276.299 242.334 180.784 -123.06 180.784 319.198 GPRESSURE: 47708500 11.7905 -349.029 -163.267 -151.77 306.175 183.985 70.6083 135.437 151.232 PRESSAVG: 47708500 64.8932 -83.9191 56.6137 -83.9191 -1.6169 -12.501 56.6137 -12.501 40.4178 GPRESSAVG: 47708500 67.2588 -86.2998 56.1279 -82.7328 -2.3899 -13.0808 57.2302 -11.21 40.5195 TIMING: 47708500 CPU: 58603.1, 0.00891402/step Wall: 58603.1, 0.00891402/step, 5.67402 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47708500 1897.7045 10459.0656 6846.0373 85.9069 -67962.2109 -515.7184 0.0000 0.0000 21833.1657 -27356.0493 308.5355 -49189.2150 -27192.4479 310.8039 129.2551 156.3992 311001.9451 34.5647 35.1295 PRESSURE: 47709000 -287.229 137.672 -117.112 137.672 -509.089 -13.7161 -117.112 -13.7161 19.8826 GPRESSURE: 47709000 -345.101 39.9864 75.0554 -23.4663 -624.575 -12.3825 -188.249 146.044 207.577 PRESSAVG: 47709000 -26.0535 -52.2948 -20.7891 -52.2948 -10.7649 -5.0722 -20.7891 -5.0722 -30.6738 GPRESSAVG: 47709000 -24.607 -50.7633 -20.0131 -53.3062 -12.2958 -5.08978 -23.5902 -3.94446 -31.6571 TIMING: 47709000 CPU: 58607.6, 0.00890618/step Wall: 58607.6, 0.00890618/step, 5.66779 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47709000 1817.4949 10485.8513 6833.2670 77.7882 -67655.8100 -632.8600 0.0000 0.0000 21815.7084 -27258.5603 308.2888 -49074.2687 -27088.8563 310.0896 -258.8121 -254.0329 311812.8864 -22.4974 -22.8533 LDB: ============= START OF LOAD BALANCING ============== 58612.2 LDB: ============== END OF LOAD BALANCING =============== 58612.2 LDB: =============== DONE WITH MIGRATION ================ 58612.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58612.6 LDB: Largest compute 280 load 0.040479 is 13.5% of average load 0.299808 LDB: Average compute 0.011314 is 3.8% of average load 0.299808 LDB: TIME 58612.6 LOAD: AVG 0.299808 MAX 0.320221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58612.6 LOAD: AVG 0.299808 MAX 0.320221 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58612.6 LOAD: AVG 0.299808 MAX 0.317694 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58612.6 LDB: =============== DONE WITH MIGRATION ================ 58612.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47709500 -192.873 -134.251 368.414 -134.251 -67.3746 146.515 368.414 146.515 78.1015 GPRESSURE: 47709500 -94.59 -126.441 362.434 40.0233 77.666 -67.2166 204.609 299.07 21.2446 PRESSAVG: 47709500 -70.2335 -81.0306 -5.94853 -81.0306 -6.82618 -8.63688 -5.94853 -8.63688 20.8911 GPRESSAVG: 47709500 -70.6802 -80.2933 -6.87142 -81.7721 -5.01781 -8.49473 -5.21207 -7.46179 20.4711 TIMING: 47709500 CPU: 58612.1, 0.00895505/step Wall: 58612.1, 0.00895505/step, 5.69765 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47709500 1875.3756 10510.1920 6875.2312 81.1647 -67702.2724 -630.5726 0.0000 0.0000 21968.8634 -27022.0180 310.4531 -48990.8814 -26846.5200 310.7406 -60.7154 1.4402 310559.7823 -18.7229 -18.4090 WRITING COORDINATES TO DCD FILE AT STEP 47710000 WRITING COORDINATES TO RESTART FILE AT STEP 47710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47710000 -97.0239 7.7546 154.673 7.7546 -256.72 -176.978 154.673 -176.978 -510.861 GPRESSURE: 47710000 -163.78 -56.5398 80.4775 78.0941 -187.698 -149.668 26.6873 -90.9572 -553.7 PRESSAVG: 47710000 63.4722 -24.5712 7.44644 -24.5712 37.032 -30.256 7.44644 -30.256 -7.55027 GPRESSAVG: 47710000 62.5993 -22.6238 7.88973 -25.4996 37.9823 -31.3863 9.95505 -30.1259 -5.72088 TIMING: 47710000 CPU: 58616.6, 0.00905791/step Wall: 58616.6, 0.00905791/step, 5.76184 hours remaining, 3763.128906 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: 47710000 1893.5706 10353.2267 6795.4547 83.4580 -67479.4220 -756.7269 0.0000 0.0000 21947.9489 -27162.4902 310.1575 -49110.4390 -26981.6486 311.1136 -288.2016 -301.7261 311921.8647 30.9846 31.6203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47710000 PRESSURE: 47710500 52.9305 96.138 320.908 96.138 -470.535 -252.677 320.908 -252.677 -431.978 GPRESSURE: 47710500 -68.3531 43.2147 -11.3987 133.21 -399.514 -140.554 385.165 -95.7814 -309.612 PRESSAVG: 47710500 14.9859 -98.6344 0.520218 -98.6344 -63.8906 25.2214 0.520218 25.2214 15.6908 GPRESSAVG: 47710500 15.173 -99.0583 3.22349 -98.875 -63.1782 24.1234 -1.52817 25.0376 16.405 TIMING: 47710500 CPU: 58621.1, 0.00891872/step Wall: 58621.1, 0.00891872/step, 5.67206 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47710500 1800.6504 10484.3519 6801.8401 83.2317 -67834.3945 -577.8390 0.0000 0.0000 21955.0709 -27287.0884 310.2582 -49242.1593 -27114.7819 310.3540 -283.1941 -259.1599 311136.9180 -11.0713 -10.5334 LDB: ============= START OF LOAD BALANCING ============== 58626.6 LDB: ============== END OF LOAD BALANCING =============== 58626.6 LDB: =============== DONE WITH MIGRATION ================ 58626.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58626.9 LDB: Largest compute 280 load 0.044293 is 14.7% of average load 0.300941 LDB: Average compute 0.011346 is 3.8% of average load 0.300941 LDB: TIME 58627 LOAD: AVG 0.300941 MAX 0.323633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58627 LOAD: AVG 0.300941 MAX 0.323633 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58627 LOAD: AVG 0.300941 MAX 0.318857 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58627 LDB: =============== DONE WITH MIGRATION ================ 58627 Info: useSync: 1 useProxySync: 0 PRESSURE: 47711000 -153.395 -298.756 338.176 -298.756 516.556 -218.589 338.176 -218.589 200.747 GPRESSURE: 47711000 -197.68 -262.709 93.0307 -237.275 599.798 -329.113 388.924 -44.0236 135.472 PRESSAVG: 47711000 -41.7656 36.4733 27.2425 36.4733 -17.7615 39.1791 27.2425 39.1791 27.2816 GPRESSAVG: 47711000 -41.4729 36.4829 25.9717 34.405 -18.3096 38.2733 26.4226 36.8879 28.3922 TIMING: 47711000 CPU: 58625.6, 0.00897575/step Wall: 58625.6, 0.00897575/step, 5.70708 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47711000 1868.3403 10320.6041 6844.4599 77.6353 -68083.3029 -390.5710 0.0000 0.0000 22014.5284 -27348.3057 311.0984 -49362.8341 -27182.1884 309.5460 187.9692 179.1967 311526.3998 -10.7485 -10.4634 PRESSURE: 47711500 -545.137 351.392 31.1732 351.392 -531.761 135.797 31.1732 135.797 924.291 GPRESSURE: 47711500 -382.025 370.078 -42.1491 165.507 -607.369 187.379 59.0847 32.525 855.128 PRESSAVG: 47711500 -17.3049 -17.1737 -31.1361 -17.1737 -69.745 -17.2632 -31.1361 -17.2632 12.1121 GPRESSAVG: 47711500 -17.0993 -20.3439 -33.1202 -14.7584 -68.004 -17.8681 -30.3222 -17.8399 12.7819 TIMING: 47711500 CPU: 58630, 0.00894459/step Wall: 58630, 0.00894459/step, 5.68603 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47711500 1844.8015 10303.5752 6857.1611 72.5114 -67590.5189 -760.5828 0.0000 0.0000 21855.9330 -27417.1194 308.8572 -49273.0524 -27248.5136 309.1646 -50.8691 -44.7551 311252.0295 -24.9793 -24.1071 PRESSURE: 47712000 112.334 -79.7064 -227.246 -79.7064 -216.783 55.7945 -227.246 55.7945 108.75 GPRESSURE: 47712000 115.38 -98.7188 -92.7277 -8.25436 -186.279 242.149 -371.908 -147.157 109.1 PRESSAVG: 47712000 30.0325 -28.1568 -10.1314 -28.1568 19.5839 3.42034 -10.1314 3.42034 -17.5672 GPRESSAVG: 47712000 27.4238 -26.0101 -9.02103 -28.8616 19.612 1.54446 -9.72256 4.23854 -15.9926 TIMING: 47712000 CPU: 58634.5, 0.00895249/step Wall: 58634.5, 0.00895249/step, 5.68981 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47712000 1870.2508 10397.9248 6844.8608 76.0069 -68009.7030 -607.2392 0.0000 0.0000 21884.2487 -27543.6502 309.2574 -49427.8989 -27371.2724 309.0874 1.4338 12.7337 310646.3417 10.6830 10.3477 PRESSURE: 47712500 892.868 -207.511 -353.365 -207.511 -378.81 -35.9833 -353.365 -35.9833 700.126 GPRESSURE: 47712500 888.589 -263.327 -268.386 -125.884 -245.951 -79.7341 -213.621 24.9133 616.979 PRESSAVG: 47712500 -29.6206 -78.1302 -32.0601 -78.1302 29.8777 -4.27664 -32.0601 -4.27664 -4.28412 GPRESSAVG: 47712500 -29.3889 -80.7145 -31.6823 -77.8252 30.3021 -5.1932 -33.4865 -2.72956 -4.87056 TIMING: 47712500 CPU: 58639, 0.00901949/step Wall: 58639, 0.00901949/step, 5.73114 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47712500 1855.4040 10293.6801 6785.2948 81.0843 -68332.3089 -282.7143 0.0000 0.0000 21940.4394 -27659.1207 310.0514 -49599.5601 -27480.6773 309.2012 404.7278 419.8722 311071.0489 -1.3423 -1.3191 LDB: ============= START OF LOAD BALANCING ============== 58641 LDB: ============== END OF LOAD BALANCING =============== 58641 LDB: =============== DONE WITH MIGRATION ================ 58641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58641.3 LDB: Largest compute 2536 load 0.038167 is 12.7% of average load 0.300873 LDB: Average compute 0.011346 is 3.8% of average load 0.300873 LDB: TIME 58641.3 LOAD: AVG 0.300873 MAX 0.337961 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58641.3 LOAD: AVG 0.300873 MAX 0.337961 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58641.3 LOAD: AVG 0.300873 MAX 0.318214 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58641.3 LDB: =============== DONE WITH MIGRATION ================ 58641.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47713000 148.685 -156.004 370.444 -156.004 -90.5959 -430.034 370.444 -430.034 128.105 GPRESSURE: 47713000 95.1293 -174.879 460.988 -105.877 66.8213 -278.225 175.54 -380.868 -3.78587 PRESSAVG: 47713000 55.6106 -9.20653 -44.0072 -9.20653 39.6517 -16.6692 -44.0072 -16.6692 -25.8479 GPRESSAVG: 47713000 52.8794 -7.24542 -43.7282 -11.8567 41.078 -16.9562 -44.2633 -17.5716 -26.746 TIMING: 47713000 CPU: 58643.5, 0.00903423/step Wall: 58643.5, 0.00903423/step, 5.73924 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47713000 1832.5092 10408.6709 6867.1662 82.7169 -68190.4001 -524.3571 0.0000 0.0000 21607.8281 -27915.8660 305.3511 -49523.6941 -27747.4248 307.6608 62.0646 52.7216 310786.4019 23.1381 22.4038 PRESSURE: 47713500 -514.657 -110.86 295.878 -110.86 12.7289 -277.998 295.878 -277.998 -136.461 GPRESSURE: 47713500 -479.555 -233.177 362.921 -12.9541 -20.9398 -152.402 322.718 -283.038 -114.354 PRESSAVG: 47713500 32.7149 -49.1934 -29.9002 -49.1934 -42.9188 -15.9642 -29.9002 -15.9642 -22.7964 GPRESSAVG: 47713500 33.7015 -47.3858 -31.276 -47.6847 -45.6123 -15.2626 -26.8845 -16.7046 -24.1663 TIMING: 47713500 CPU: 58648, 0.00897649/step Wall: 58648, 0.00897649/step, 5.70132 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47713500 1904.2985 10427.0518 6796.5612 80.3409 -67952.9154 -599.4367 0.0000 0.0000 21800.2849 -27543.8150 308.0708 -49344.0998 -27368.0311 309.2023 -212.7964 -204.9498 310340.1411 -11.0001 -12.0257 PRESSURE: 47714000 604.383 -118.104 -182.59 -118.104 343.579 -75.2764 -182.59 -75.2764 -551.104 GPRESSURE: 47714000 544.57 -17.7574 66.4679 -76.6653 332.778 -201.331 -175.29 -106.806 -386.758 PRESSAVG: 47714000 -12.5611 54.6849 -45.1956 54.6849 27.1486 64.0233 -45.1956 64.0233 -4.62336 GPRESSAVG: 47714000 -12.7398 55.8113 -43.9154 53.4755 26.3573 64.5854 -46.3867 65.2238 -4.8117 TIMING: 47714000 CPU: 58652.5, 0.0089356/step Wall: 58652.5, 0.0089356/step, 5.67411 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47714000 1868.7189 10405.5833 6797.2706 78.0582 -67860.6903 -549.5695 0.0000 0.0000 21926.1090 -27334.5198 309.8489 -49260.6288 -27163.4559 309.7300 132.2859 163.5301 311151.3833 3.3214 2.9353 LDB: ============= START OF LOAD BALANCING ============== 58655.3 LDB: ============== END OF LOAD BALANCING =============== 58655.3 LDB: =============== DONE WITH MIGRATION ================ 58655.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58655.7 LDB: Largest compute 280 load 0.043983 is 14.6% of average load 0.300273 LDB: Average compute 0.011315 is 3.8% of average load 0.300273 LDB: TIME 58655.7 LOAD: AVG 0.300273 MAX 0.335458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58655.7 LOAD: AVG 0.300273 MAX 0.335458 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58655.7 LOAD: AVG 0.300273 MAX 0.317287 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58655.7 LDB: =============== DONE WITH MIGRATION ================ 58655.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47714500 17.2723 485.915 12.302 485.915 351.916 -32.3698 12.302 -32.3698 777.554 GPRESSURE: 47714500 -67.4969 430.501 -186.641 405.623 403.412 -3.16236 -7.33708 -34.8657 832.19 PRESSAVG: 47714500 13.12 58.5004 5.64051 58.5004 9.88866 -34.9169 5.64051 -34.9169 45.2874 GPRESSAVG: 47714500 12.7734 57.1284 5.16342 56.751 10.1371 -36.1192 4.17139 -33.9427 43.1014 TIMING: 47714500 CPU: 58657, 0.00898092/step Wall: 58657, 0.00898092/step, 5.70163 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47714500 1811.1996 10488.3018 6786.2595 79.9959 -67849.1660 -610.8000 0.0000 0.0000 22102.9581 -27191.2510 312.3481 -49294.2091 -27019.8955 310.7270 382.2474 389.3684 310911.5531 22.7653 22.0040 WRITING COORDINATES TO DCD FILE AT STEP 47715000 WRITING COORDINATES TO RESTART FILE AT STEP 47715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47715000 393.114 -66.2956 21.235 -66.2956 237.277 -344.347 21.235 -344.347 173.426 GPRESSURE: 47715000 327.363 -78.7617 -20.5269 -63.5902 348.601 -232.95 -92.3743 -317.05 245.17 PRESSAVG: 47715000 89.5956 34.8876 -45.5057 34.8876 -84.383 -41.2106 -45.5057 -41.2106 -22.8759 GPRESSAVG: 47715000 88.6065 35.1395 -45.4169 37.4238 -83.9718 -42.4705 -46.0213 -42.1426 -22.2412 TIMING: 47715000 CPU: 58661.5, 0.00901747/step Wall: 58661.5, 0.00901747/step, 5.72359 hours remaining, 3763.128906 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: 47715000 1871.6305 10442.2270 6825.7013 72.8889 -67727.4462 -718.0157 0.0000 0.0000 22173.3722 -27059.6421 313.3431 -49233.0142 -26891.8403 311.4852 267.9388 307.0445 310718.7330 -5.8877 -5.8689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47715000 PRESSURE: 47715500 -139.678 530.275 -11.5235 530.275 -722.372 -20.8085 -11.5235 -20.8085 -497.458 GPRESSURE: 47715500 -129.804 357.059 78.5307 583.492 -670.387 138.891 -79.1651 43.0669 -465.721 PRESSAVG: 47715500 78.1253 50.8173 -18.6523 50.8173 -102.119 41.6015 -18.6523 41.6015 1.45852 GPRESSAVG: 47715500 78.9962 51.4882 -17.3249 51.7211 -101.715 39.9273 -19.1713 41.4825 3.12428 TIMING: 47715500 CPU: 58666, 0.00893791/step Wall: 58666, 0.00893791/step, 5.67185 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47715500 1905.0365 10427.5206 6831.3365 86.6193 -67497.3075 -799.9076 0.0000 0.0000 21984.1806 -27062.5216 310.6696 -49046.7023 -26892.4711 311.3031 -453.1690 -421.9710 310948.9894 -7.5117 -6.5314 LDB: ============= START OF LOAD BALANCING ============== 58669.7 LDB: ============== END OF LOAD BALANCING =============== 58669.7 LDB: =============== DONE WITH MIGRATION ================ 58669.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58670.1 LDB: Largest compute 280 load 0.043401 is 14.4% of average load 0.300491 LDB: Average compute 0.011352 is 3.8% of average load 0.300491 LDB: TIME 58670.1 LOAD: AVG 0.300491 MAX 0.325821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58670.1 LOAD: AVG 0.300491 MAX 0.325821 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58670.1 LOAD: AVG 0.300491 MAX 0.317499 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58670.1 LDB: =============== DONE WITH MIGRATION ================ 58670.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47716000 117.937 -352.601 -96.6762 -352.601 -516.266 58.6594 -96.6762 58.6594 244.232 GPRESSURE: 47716000 28.3253 -296.716 -69.0399 -178.404 -251.734 -29.0492 -10.8805 78.971 124.017 PRESSAVG: 47716000 -33.9116 10.3783 -30.1006 10.3783 14.5401 -19.2185 -30.1006 -19.2185 8.60514 GPRESSAVG: 47716000 -33.9934 9.98786 -30.9947 10.2527 14.3992 -17.841 -32.0437 -20.7693 8.99959 TIMING: 47716000 CPU: 58670.4, 0.00899276/step Wall: 58670.4, 0.00899277/step, 5.70541 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47716000 1860.4665 10372.2945 6816.1943 84.6174 -67868.0900 -679.5052 0.0000 0.0000 22084.5359 -27329.4865 312.0877 -49414.0224 -27155.2006 311.4087 -51.3655 -33.1307 309134.8199 -3.5888 -3.5315 PRESSURE: 47716500 -243.571 307.662 -251.773 307.662 -207.495 -35.453 -251.773 -35.453 74.2983 GPRESSURE: 47716500 -267.811 447.948 -340.464 286.559 -77.1681 122.635 -230.426 -80.2397 17.0826 PRESSAVG: 47716500 82.1943 -53.1586 -28.6173 -53.1586 -35.1011 37.9573 -28.6173 37.9573 2.84082 GPRESSAVG: 47716500 83.246 -52.2315 -28.8119 -52.3375 -35.5527 38.3799 -28.7433 37.4956 3.2064 TIMING: 47716500 CPU: 58674.9, 0.00896763/step Wall: 58674.9, 0.00896763/step, 5.68822 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47716500 1836.6129 10388.2452 6878.4912 76.7543 -67761.0438 -742.9472 0.0000 0.0000 22035.3731 -27288.5142 311.3930 -49323.8873 -27115.1855 310.4379 -125.5892 -109.2990 309159.1068 16.6447 16.9666 PRESSURE: 47717000 -366.4 346.209 -147.286 346.209 300.703 563.502 -147.286 563.502 206.003 GPRESSURE: 47717000 -352.136 177.588 -171.46 233.811 280.72 233.637 -124.763 487.81 226.617 PRESSAVG: 47717000 56.9596 -55.6968 -43.7506 -55.6968 -87.303 -20.9879 -43.7506 -20.9879 -6.92855 GPRESSAVG: 47717000 56.3915 -56.0939 -42.1213 -55.0331 -88.2278 -22.042 -43.2304 -19.8907 -6.63856 TIMING: 47717000 CPU: 58679.4, 0.00888883/step Wall: 58679.4, 0.00888883/step, 5.637 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47717000 1907.6565 10252.0645 6915.7564 80.7748 -67718.6069 -728.9341 0.0000 0.0000 21914.1865 -27377.1023 309.6804 -49291.2888 -27202.9524 309.9274 46.7687 51.7337 309470.7050 -12.4240 -12.8250 LDB: ============= START OF LOAD BALANCING ============== 58684 LDB: ============== END OF LOAD BALANCING =============== 58684 LDB: =============== DONE WITH MIGRATION ================ 58684 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58684.3 LDB: Largest compute 280 load 0.041287 is 13.7% of average load 0.300816 LDB: Average compute 0.011429 is 3.8% of average load 0.300816 LDB: TIME 58684.3 LOAD: AVG 0.300816 MAX 0.323494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58684.4 LOAD: AVG 0.300816 MAX 0.323494 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58684.4 LOAD: AVG 0.300816 MAX 0.318816 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58684.4 LDB: =============== DONE WITH MIGRATION ================ 58684.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47717500 -384.325 169.692 141.51 169.692 765.474 375.722 141.51 375.722 -124.871 GPRESSURE: 47717500 -272.796 156.128 342.426 -41.8896 765.788 377.103 43.2726 268.705 -153.302 PRESSAVG: 47717500 45.3977 -10.9085 67.4349 -10.9085 -46.9858 -4.00317 67.4349 -4.00317 17.4124 GPRESSAVG: 47717500 44.0763 -10.1734 68.8691 -12.8876 -45.3006 -5.06819 67.1714 -4.30953 17.1685 TIMING: 47717500 CPU: 58683.8, 0.0089186/step Wall: 58683.8, 0.0089186/step, 5.65464 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47717500 1935.7415 10352.0372 6845.3511 76.2825 -67787.2685 -648.3306 0.0000 0.0000 22024.8296 -27201.3574 311.2440 -49226.1869 -27038.5447 310.6405 85.4261 113.2302 309656.1156 5.2748 5.3147 PRESSURE: 47718000 -440.402 -187.912 -442.811 -187.912 423.982 -14.0159 -442.811 -14.0159 -85.3531 GPRESSURE: 47718000 -492.257 -163.519 -563.61 -156.13 344.541 89.7093 -339.148 -133.42 -5.11094 PRESSAVG: 47718000 -30.9926 -2.50534 -23.1221 -2.50534 43.0043 89.2187 -23.1221 89.2187 16.7383 GPRESSAVG: 47718000 -30.1696 -2.80308 -23.285 -3.04777 44.0019 88.9775 -24.3779 89.7868 15.8129 TIMING: 47718000 CPU: 58688.3, 0.00898896/step Wall: 58688.3, 0.00898897/step, 5.69801 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47718000 1855.0109 10363.4267 6816.1967 78.8990 -68084.9616 -618.1759 0.0000 0.0000 21906.3638 -27683.2404 309.5699 -49589.6042 -27506.7758 310.1110 -33.9245 -50.9423 309428.0595 9.5833 9.8817 PRESSURE: 47718500 396.642 221.089 -37.6967 221.089 86.895 528.751 -37.6967 528.751 621.966 GPRESSURE: 47718500 496.722 203.659 -82.0909 62.0407 140.175 546.473 -81.5968 424.455 566.599 PRESSAVG: 47718500 11.7867 -21.269 -7.48608 -21.269 -39.8182 29.915 -7.48608 29.915 29.7311 GPRESSAVG: 47718500 12.6843 -21.1641 -5.82669 -19.2218 -38.9388 29.7903 -7.17171 30.3729 30.9467 TIMING: 47718500 CPU: 58692.8, 0.00895801/step Wall: 58692.8, 0.00895801/step, 5.67714 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47718500 1838.9751 10311.6342 6860.3988 91.5509 -67716.9926 -659.8516 0.0000 0.0000 21816.0576 -27458.2276 308.2937 -49274.2852 -27284.0080 309.0265 368.5010 401.1652 309457.7324 0.5665 1.5641 LDB: ============= START OF LOAD BALANCING ============== 58698.3 LDB: ============== END OF LOAD BALANCING =============== 58698.3 LDB: =============== DONE WITH MIGRATION ================ 58698.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58698.7 LDB: Largest compute 280 load 0.040668 is 13.5% of average load 0.301953 LDB: Average compute 0.011409 is 3.8% of average load 0.301953 LDB: TIME 58698.7 LOAD: AVG 0.301953 MAX 0.320866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58698.7 LOAD: AVG 0.301953 MAX 0.320866 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58698.7 LOAD: AVG 0.301953 MAX 0.319641 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58698.7 LDB: =============== DONE WITH MIGRATION ================ 58698.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47719000 -821.354 -146.692 117.867 -146.692 -179.253 0.970896 117.867 0.970896 -314.101 GPRESSURE: 47719000 -844.543 98.3252 218.856 -145.159 -178.394 166.626 88.9973 -14.0392 -278.042 PRESSAVG: 47719000 60.6189 13.4047 -5.39492 13.4047 -34.38 1.25679 -5.39492 1.25679 16.5206 GPRESSAVG: 47719000 58.9934 12.7358 -6.85386 12.843 -33.1887 2.12833 -6.02117 1.91197 17.3444 TIMING: 47719000 CPU: 58697.3, 0.00893054/step Wall: 58697.3, 0.00893054/step, 5.65849 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47719000 1844.1386 10300.4425 6800.9437 77.3004 -67382.6972 -882.9110 0.0000 0.0000 21702.7654 -27540.0176 306.6927 -49242.7830 -27386.4010 308.3678 -438.2360 -433.6599 310474.2881 14.2532 14.3830 PRESSURE: 47719500 -78.9934 399.71 -46.5294 399.71 27.3299 52.9102 -46.5294 52.9102 -846.11 GPRESSURE: 47719500 -63.8825 362.539 95.0613 255.963 -47.8885 -134.757 -170.899 178.044 -663.206 PRESSAVG: 47719500 -18.2498 10.1812 76.1375 10.1812 -36.6435 61.9495 76.1375 61.9495 -45.4759 GPRESSAVG: 47719500 -19.5423 10.9922 77.1722 8.66423 -34.9773 62.0623 77.1118 62.4795 -45.4915 TIMING: 47719500 CPU: 58701.7, 0.00888145/step Wall: 58701.7, 0.00888144/step, 5.62615 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47719500 1868.4826 10349.8710 6825.4988 82.3369 -67799.3800 -515.5374 0.0000 0.0000 21826.1164 -27362.6116 308.4359 -49188.7280 -27191.5484 309.0203 -299.2577 -258.3258 311486.3538 -33.4564 -33.3370 WRITING COORDINATES TO DCD FILE AT STEP 47720000 WRITING COORDINATES TO RESTART FILE AT STEP 47720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47720000 -191.711 123.157 -56.6561 123.157 509.783 -243.833 -56.6561 -243.833 -37.864 GPRESSURE: 47720000 -77.1487 -29.8902 -90.4462 44.5058 398.738 -337.816 -20.6703 -287.105 34.161 PRESSAVG: 47720000 24.2572 -16.0878 28.8688 -16.0878 2.52881 22.6473 28.8688 22.6473 -12.5872 GPRESSAVG: 47720000 25.1082 -16.3341 29.1077 -16.8986 3.36981 19.9774 27.5008 24.3711 -11.4974 TIMING: 47720000 CPU: 58706.2, 0.00895313/step Wall: 58706.2, 0.00895313/step, 5.67032 hours remaining, 3763.128906 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: 47720000 1877.2690 10229.5700 6839.0550 77.0719 -67842.1975 -534.4747 0.0000 0.0000 21768.5706 -27585.1358 307.6227 -49353.7064 -27403.7106 309.5447 93.4025 118.5834 310414.0743 4.7329 5.6602 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47720000 PRESSURE: 47720500 -106.492 -381.695 -217.787 -381.695 -27.9881 -126.172 -217.787 -126.172 253.06 GPRESSURE: 47720500 -215.679 -370.915 -94.488 -88.3996 180.463 -69.0036 -146.657 -15.3987 269.312 PRESSAVG: 47720500 -11.5664 29.2134 -58.0629 29.2134 -12.4282 -37.534 -58.0629 -37.534 -4.96323 GPRESSAVG: 47720500 -9.96934 29.8897 -56.9986 27.8069 -13.3442 -37.5279 -54.9325 -37.101 -4.68893 TIMING: 47720500 CPU: 58710.6, 0.00891663/step Wall: 58710.6, 0.00891663/step, 5.64596 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47720500 1851.1150 10501.2627 6835.6226 87.7632 -67597.3863 -666.4850 0.0000 0.0000 21861.4642 -27126.6437 308.9354 -48988.1079 -26954.4317 310.0969 39.5266 78.0317 311562.5854 -9.6526 -9.3342 LDB: ============= START OF LOAD BALANCING ============== 58712.6 LDB: ============== END OF LOAD BALANCING =============== 58712.6 LDB: =============== DONE WITH MIGRATION ================ 58712.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58713 LDB: Largest compute 280 load 0.039202 is 13.1% of average load 0.299480 LDB: Average compute 0.011347 is 3.8% of average load 0.299480 LDB: TIME 58713 LOAD: AVG 0.29948 MAX 0.321117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58713 LOAD: AVG 0.29948 MAX 0.321117 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58713 LOAD: AVG 0.29948 MAX 0.317429 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58713 LDB: =============== DONE WITH MIGRATION ================ 58713 Info: useSync: 1 useProxySync: 0 PRESSURE: 47721000 -613.909 131.836 -110.692 131.836 -125.799 -164.019 -110.692 -164.019 71.288 GPRESSURE: 47721000 -458.186 93.1037 -210.716 166.176 -177.685 -273.415 -143.352 -2.71779 -2.37974 PRESSAVG: 47721000 33.8119 -19.4631 -67.5331 -19.4631 -56.251 8.6604 -67.5331 8.6604 8.69637 GPRESSAVG: 47721000 32.5402 -18.9021 -67.6877 -16.5486 -53.9683 8.1485 -68.7824 8.62302 8.42444 TIMING: 47721000 CPU: 58715.1, 0.00896352/step Wall: 58715.1, 0.00896352/step, 5.67441 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47721000 1919.6316 10437.8292 6870.1583 90.2808 -67393.9227 -635.4508 0.0000 0.0000 21953.1770 -26758.2966 310.2314 -48711.4736 -26595.2717 312.8030 -222.8066 -212.7501 311644.3655 -4.5809 -4.3346 PRESSURE: 47721500 -150.676 268.89 111.193 268.89 -528.598 -207.513 111.193 -207.513 -442.588 GPRESSURE: 47721500 -67.531 175.811 143.846 147.978 -565.141 -126.1 117.212 -167.208 -359.614 PRESSAVG: 47721500 79.5552 8.7055 -1.10714 8.7055 -60.4173 48.3029 -1.10714 48.3029 -15.5996 GPRESSAVG: 47721500 79.4379 10.3603 -1.85834 6.9175 -60.3535 49.2839 -2.30514 45.7219 -14.8681 TIMING: 47721500 CPU: 58719.6, 0.00898156/step Wall: 58719.6, 0.00898156/step, 5.68458 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47721500 1925.9800 10385.0210 6820.2688 80.7377 -67366.0689 -870.2675 0.0000 0.0000 22200.5212 -26823.8076 313.7268 -49024.3288 -26649.5145 313.1185 -373.9539 -330.7619 310502.6084 1.1794 1.4054 PRESSURE: 47722000 -498.337 389.695 255.749 389.695 397.062 -190.934 255.749 -190.934 -602.815 GPRESSURE: 47722000 -358.761 462.973 211.089 396.31 205.448 -24.5801 276.167 -253.446 -478.913 PRESSAVG: 47722000 78.068 33.6526 -42.3365 33.6526 -81.8717 -79.1485 -42.3365 -79.1485 -9.72779 GPRESSAVG: 47722000 78.7185 31.9884 -40.8238 33.4709 -83.0741 -81.3989 -41.9177 -76.6283 -9.52666 TIMING: 47722000 CPU: 58724.1, 0.0089267/step Wall: 58724.1, 0.0089267/step, 5.64862 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47722000 1847.8403 10246.3812 6843.6180 82.6776 -67327.8674 -778.7951 0.0000 0.0000 22069.3562 -27016.7892 311.8732 -49086.1454 -26844.8608 311.4313 -234.6967 -210.7423 311206.3116 -4.5105 -4.6274 LDB: ============= START OF LOAD BALANCING ============== 58726.9 LDB: ============== END OF LOAD BALANCING =============== 58726.9 LDB: =============== DONE WITH MIGRATION ================ 58726.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58727.3 LDB: Largest compute 2471 load 0.039860 is 13.2% of average load 0.301315 LDB: Average compute 0.011396 is 3.8% of average load 0.301315 LDB: TIME 58727.3 LOAD: AVG 0.301315 MAX 0.330538 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58727.3 LOAD: AVG 0.301315 MAX 0.330538 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58727.3 LOAD: AVG 0.301315 MAX 0.316549 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58727.3 LDB: =============== DONE WITH MIGRATION ================ 58727.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47722500 -855.333 17.9321 16.099 17.9321 17.9971 74.3813 16.099 74.3813 -300.664 GPRESSURE: 47722500 -777.524 211.484 13.8477 -72.9925 2.2299 -157.963 16.6207 91.7925 -304.02 PRESSAVG: 47722500 58.1883 42.9179 -37.318 42.9179 -100.037 11.4454 -37.318 11.4454 19.2848 GPRESSAVG: 47722500 58.2965 44.5066 -38.124 41.959 -99.7798 10.777 -35.2459 10.5775 21.5496 TIMING: 47722500 CPU: 58728.6, 0.00895839/step Wall: 58728.6, 0.00895839/step, 5.66743 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47722500 1878.8599 10257.8812 6881.0426 83.3696 -67625.4386 -690.9425 0.0000 0.0000 21955.2811 -27259.9468 310.2612 -49215.2279 -27087.4766 310.5359 -379.3331 -359.7714 311049.9646 -7.5213 -6.6446 PRESSURE: 47723000 -36.2707 402.956 244.414 402.956 -538.586 -234.899 244.414 -234.899 164.794 GPRESSURE: 47723000 7.99331 31.1139 333.089 443.512 -463.323 -220.099 -29.3858 -225.304 211.516 PRESSAVG: 47723000 131.271 -25.9333 -43.6998 -25.9333 -61.7297 -0.566562 -43.6998 -0.566562 -7.97376 GPRESSAVG: 47723000 132.8 -28.2435 -40.9449 -28.2153 -61.3284 0.478354 -45.3615 3.37327 -6.82629 TIMING: 47723000 CPU: 58733, 0.00890439/step Wall: 58733, 0.00890439/step, 5.63203 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47723000 1838.3348 10319.2543 6809.6410 90.1635 -67617.4548 -696.9376 0.0000 0.0000 21644.5946 -27612.4042 305.8707 -49256.9988 -27438.6868 309.8304 -136.6873 -81.2713 311580.4810 20.5224 21.5483 PRESSURE: 47723500 -68.8144 -201.369 80.902 -201.369 -262.442 80.1903 80.902 80.1903 611.128 GPRESSURE: 47723500 -262.133 -338.593 -2.48876 -125.07 -60.2884 -107.073 -77.5672 117.364 597.316 PRESSAVG: 47723500 70.7869 -35.6677 -71.8805 -35.6677 -51.0877 5.33152 -71.8805 5.33152 -43.8394 GPRESSAVG: 47723500 68.9342 -36.0793 -72.2587 -35.6169 -49.7377 6.06636 -70.647 4.34828 -43.6531 TIMING: 47723500 CPU: 58737.5, 0.00890722/step Wall: 58737.5, 0.00890721/step, 5.63258 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47723500 1852.5365 10373.2345 6812.9339 85.6513 -67571.2030 -837.6826 0.0000 0.0000 21969.4666 -27315.0629 310.4616 -49284.5295 -27143.5129 309.0292 93.2907 91.6317 309799.5162 -8.0468 -8.1522 LDB: ============= START OF LOAD BALANCING ============== 58741.2 LDB: ============== END OF LOAD BALANCING =============== 58741.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58741.2 LDB: ============= START OF LOAD BALANCING ============== 58741.6 LDB: Largest compute 116 load 0.038504 is 12.8% of average load 0.300871 LDB: Average compute 0.011372 is 3.8% of average load 0.300871 LDB: TIME 58741.6 LOAD: AVG 0.300871 MAX 0.323493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58741.6 LOAD: AVG 0.300871 MAX 0.323493 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58741.6 LOAD: AVG 0.300871 MAX 0.318509 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58741.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58741.6 PRESSURE: 47724000 -349.704 -61.9724 84.2582 -61.9724 -548.305 261.849 84.2582 261.849 24.1065 GPRESSURE: 47724000 -361.948 -106.098 -84.3487 -40.8537 -511.758 143.846 -2.46494 371.968 87.4102 PRESSAVG: 47724000 56.1607 -83.4545 -34.1022 -83.4545 -57.573 -14.9677 -34.1022 -14.9677 6.2319 GPRESSAVG: 47724000 58.0865 -85.1627 -34.4516 -84.6574 -59.8653 -14.3051 -34.0702 -14.3121 6.32523 TIMING: 47724000 CPU: 58742, 0.0089826/step Wall: 58742, 0.0089826/step, 5.679 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47724000 1915.0837 10303.5011 6861.7537 74.8967 -67616.5759 -741.0212 0.0000 0.0000 21977.3122 -27225.0499 310.5725 -49202.3621 -27056.4185 309.9618 -291.3011 -262.0984 310937.0411 1.6065 1.5155 PRESSURE: 47724500 29.4171 112.009 72.5705 112.009 -332.015 300.98 72.5705 300.98 -24.1795 GPRESSURE: 47724500 -10.2105 234.754 33.2163 169.151 -245.076 372.728 258.691 168.368 18.9902 PRESSAVG: 47724500 67.9527 -8.74117 -33.5064 -8.74117 -58.4432 1.97506 -33.5064 1.97506 -5.53424 GPRESSAVG: 47724500 66.6306 -9.91628 -33.8379 -8.48798 -58.6205 2.19005 -34.0891 4.23141 -6.00936 TIMING: 47724500 CPU: 58746.4, 0.00897868/step Wall: 58746.4, 0.00897868/step, 5.67528 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47724500 1843.0631 10372.9243 6869.7007 89.5377 -67763.1414 -700.8462 0.0000 0.0000 21961.6501 -27327.1117 310.3512 -49288.7617 -27153.2077 310.0626 -108.9257 -78.7654 308796.3399 1.3251 0.6669 WRITING COORDINATES TO DCD FILE AT STEP 47725000 WRITING COORDINATES TO RESTART FILE AT STEP 47725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47725000 -491.009 20.2663 401.303 20.2663 707.128 -110.35 401.303 -110.35 -96.2081 GPRESSURE: 47725000 -396.061 -12.6148 397.786 223.384 599.45 47.3707 405.964 -344.327 -21.3159 PRESSAVG: 47725000 -12.1993 -43.4537 7.91659 -43.4537 47.8162 -41.4963 7.91659 -41.4963 9.29658 GPRESSAVG: 47725000 -11.2674 -42.9036 7.70556 -40.3754 48.7809 -41.2667 9.69783 -43.5063 9.57753 TIMING: 47725000 CPU: 58750.9, 0.00892315/step Wall: 58750.9, 0.00892315/step, 5.63894 hours remaining, 3763.128906 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: 47725000 1845.6465 10451.2286 6803.0348 82.7161 -67696.0617 -572.9262 0.0000 0.0000 21806.6395 -27279.7224 308.1606 -49086.3619 -27109.9183 310.9357 39.9702 60.6911 310584.3366 14.9712 15.6970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47725000 LDB: ============= START OF LOAD BALANCING ============== 58755.6 LDB: ============== END OF LOAD BALANCING =============== 58755.6 LDB: =============== DONE WITH MIGRATION ================ 58755.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58755.9 LDB: Largest compute 280 load 0.040014 is 13.3% of average load 0.300977 LDB: Average compute 0.011370 is 3.8% of average load 0.300977 LDB: TIME 58755.9 LOAD: AVG 0.300977 MAX 0.32419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58755.9 LOAD: AVG 0.300977 MAX 0.32419 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58755.9 LOAD: AVG 0.300977 MAX 0.318989 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58755.9 LDB: =============== DONE WITH MIGRATION ================ 58755.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47725500 -201.512 -354.389 -284.125 -354.389 -476.933 58.2514 -284.125 58.2514 -176.765 GPRESSURE: 47725500 -204.016 -262.902 -110.126 -220.083 -373.067 -96.9125 -333.548 110.842 -169.823 PRESSAVG: 47725500 -30.373 -67.9111 37.5516 -67.9111 -24.3125 -34.8469 37.5516 -34.8469 5.589 GPRESSAVG: 47725500 -29.7222 -69.7524 39.2236 -69.92 -24.7815 -37.5634 37.8123 -34.4587 4.11912 TIMING: 47725500 CPU: 58755.4, 0.00902468/step Wall: 58755.4, 0.00902468/step, 5.70184 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47725500 1884.2826 10304.5429 6868.4924 82.3505 -67800.5012 -571.4543 0.0000 0.0000 22020.0775 -27212.2096 311.1768 -49232.2871 -27029.7917 310.3134 -285.0699 -248.9688 309919.2035 -16.3655 -16.7948 PRESSURE: 47726000 -708.145 -4.66039 -467.755 -4.66039 -620.969 -303.651 -467.755 -303.651 -123.256 GPRESSURE: 47726000 -633.15 -1.0596 -450.309 -64.1204 -599.173 -326.428 -326.249 -435.23 -173.913 PRESSAVG: 47726000 2.2758 -27.037 -107.909 -27.037 -33.6804 -23.9948 -107.909 -23.9948 -1.95563 GPRESSAVG: 47726000 0.866535 -26.6885 -108.691 -29.3079 -34.3368 -25.9985 -108.399 -25.0237 -2.13417 TIMING: 47726000 CPU: 58759.9, 0.00900315/step Wall: 58759.9, 0.00900315/step, 5.68699 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47726000 1894.6395 10512.9661 6836.3818 91.1191 -67720.2402 -668.2859 0.0000 0.0000 21861.7548 -27191.6647 308.9395 -49053.4195 -27030.5717 310.8022 -484.1235 -468.7452 311548.3896 -11.1201 -11.8681 PRESSURE: 47726500 -404.976 -241.622 12.4617 -241.622 -203.991 324.966 12.4617 324.966 341.627 GPRESSURE: 47726500 -135.186 -160.959 149.022 -240.701 -266.906 459.677 -10.9531 152.507 169.886 PRESSAVG: 47726500 -19.3747 -84.7678 5.97855 -84.7678 37.1155 17.7566 5.97855 17.7566 -9.33492 GPRESSAVG: 47726500 -17.033 -85.6928 6.07549 -85.2318 38.1278 18.6249 6.04281 18.3496 -9.47616 TIMING: 47726500 CPU: 58764.4, 0.0090386/step Wall: 58764.4, 0.0090386/step, 5.70813 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47726500 1904.7277 10338.4798 6831.8521 91.0913 -67856.9282 -620.2087 0.0000 0.0000 21950.5805 -27360.4055 310.1947 -49310.9860 -27175.4326 310.8727 -89.1133 -77.4020 310035.1576 2.8020 3.8729 LDB: ============= START OF LOAD BALANCING ============== 58770 LDB: ============== END OF LOAD BALANCING =============== 58770 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58770 LDB: ============= START OF LOAD BALANCING ============== 58770.3 LDB: Largest compute 280 load 0.042921 is 14.3% of average load 0.301035 LDB: Average compute 0.011369 is 3.8% of average load 0.301035 LDB: TIME 58770.3 LOAD: AVG 0.301035 MAX 0.32238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58770.3 LOAD: AVG 0.301035 MAX 0.32238 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58770.3 LOAD: AVG 0.301035 MAX 0.318719 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58770.3 LDB: =============== DONE WITH MIGRATION ================ 58770.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47727000 -430.315 -88.9481 161.626 -88.9481 -466.345 -16.2002 161.626 -16.2002 77.2031 GPRESSURE: 47727000 -362.809 -65.0847 158.856 34.3787 -414.61 -205.803 31.951 88.5965 98.8408 PRESSAVG: 47727000 96.3811 -82.4832 17.2638 -82.4832 -25.0768 -90.0115 17.2638 -90.0115 7.3357 GPRESSAVG: 47727000 95.7634 -81.628 16.2615 -82.2567 -25.9445 -91.7405 15.9267 -91.5437 7.21499 TIMING: 47727000 CPU: 58768.9, 0.00899806/step Wall: 58768.9, 0.00899806/step, 5.68128 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47727000 1919.4723 10499.9766 6766.4505 81.3781 -67863.2599 -781.8353 0.0000 0.0000 21985.3223 -27392.4955 310.6857 -49377.8178 -27222.0297 310.6834 -273.1520 -226.1927 309839.0183 26.2133 25.6779 PRESSURE: 47727500 343.153 145.323 70.934 145.323 -583.233 -84.9612 70.934 -84.9612 -546.769 GPRESSURE: 47727500 321.319 -3.73343 52.2699 216.263 -615.186 144.57 189.944 47.2315 -455.871 PRESSAVG: 47727500 -2.09403 -60.7044 39.5652 -60.7044 -33.5615 -23.2252 39.5652 -23.2252 -27.1459 GPRESSAVG: 47727500 -2.47213 -58.1121 39.1358 -62.5338 -32.572 -22.8315 37.9816 -23.378 -28.4727 TIMING: 47727500 CPU: 58773.4, 0.00890076/step Wall: 58773.4, 0.00890076/step, 5.61861 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47727500 1884.6489 10289.8753 6816.7258 77.9803 -67603.3096 -911.7878 0.0000 0.0000 21882.2452 -27563.6219 309.2291 -49445.8671 -27385.0312 308.8097 -262.2833 -249.9129 310087.8572 -20.9338 -21.1723 PRESSURE: 47728000 210.734 73.7924 226.131 73.7924 -438.242 -108.891 226.131 -108.891 -71.5484 GPRESSURE: 47728000 137.233 -123.565 134.426 49.8867 -402.297 -72.962 199.473 -182.314 42.5517 PRESSAVG: 47728000 9.99149 -30.9388 -62.4243 -30.9388 -65.297 -76.2832 -62.4243 -76.2832 23.0788 GPRESSAVG: 47728000 8.95329 -31.5862 -62.0063 -32.8651 -64.8593 -76.4353 -62.5005 -76.2728 21.8475 TIMING: 47728000 CPU: 58777.8, 0.00888058/step Wall: 58777.8, 0.00888058/step, 5.60463 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47728000 1833.6452 10226.9149 6843.8458 88.7007 -67996.5008 -580.6157 0.0000 0.0000 21967.6049 -27616.4051 310.4353 -49584.0100 -27446.6931 308.1119 -99.6857 -74.1706 309754.6383 -10.7422 -11.3528 PRESSURE: 47728500 -417.007 -212.635 48.9869 -212.635 -27.1837 236.822 48.9869 236.822 319.956 GPRESSURE: 47728500 -102.587 -89.5443 -24.9225 -140.613 -164.41 222.22 42.5782 86.3128 115.198 PRESSAVG: 47728500 69.9212 0.343217 -8.96219 0.343217 -54.1661 -50.4195 -8.96219 -50.4195 37.2998 GPRESSAVG: 47728500 72.0311 0.352829 -9.39193 2.09968 -54.2319 -52.4132 -9.38784 -49.4635 37.1511 TIMING: 47728500 CPU: 58782.3, 0.00890498/step Wall: 58782.3, 0.00890498/step, 5.61879 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47728500 1876.0585 10335.7194 6802.1466 75.4442 -67907.4454 -603.7709 0.0000 0.0000 22007.0046 -27414.8431 310.9921 -49421.8477 -27242.1796 309.6003 -41.4117 -50.5997 309305.7423 17.6850 18.3168 LDB: ============= START OF LOAD BALANCING ============== 58784.2 LDB: ============== END OF LOAD BALANCING =============== 58784.2 LDB: =============== DONE WITH MIGRATION ================ 58784.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58784.6 LDB: Largest compute 2548 load 0.039896 is 13.2% of average load 0.301415 LDB: Average compute 0.011404 is 3.8% of average load 0.301415 LDB: TIME 58784.6 LOAD: AVG 0.301415 MAX 0.323683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58784.6 LOAD: AVG 0.301415 MAX 0.323683 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58784.6 LOAD: AVG 0.301415 MAX 0.31899 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58784.6 LDB: =============== DONE WITH MIGRATION ================ 58784.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47729000 -361.468 -88.7472 -283.96 -88.7472 -49.3625 -257.413 -283.96 -257.413 -183.969 GPRESSURE: 47729000 -362.946 -173.411 -174.394 -96.8867 -37.7607 -238.024 -213.951 -23.2968 -217.469 PRESSAVG: 47729000 107.488 -0.177039 -15.8478 -0.177039 -163.534 -34.4302 -15.8478 -34.4302 -1.64964 GPRESSAVG: 47729000 106.456 -1.54929 -14.1967 -0.934384 -161.163 -34.5989 -18.5097 -35.9075 -1.61256 TIMING: 47729000 CPU: 58786.8, 0.0090009/step Wall: 58786.8, 0.0090009/step, 5.67807 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47729000 1841.2544 10392.0314 6859.1629 81.3479 -67718.6627 -579.5244 0.0000 0.0000 21935.0133 -27189.3771 309.9747 -49124.3904 -27020.4589 309.9210 -198.2665 -206.0586 311191.8259 -19.2316 -18.7732 PRESSURE: 47729500 124.899 81.6451 -49.0506 81.6451 -231.182 115.684 -49.0506 115.684 -263.745 GPRESSURE: 47729500 154.485 162.026 138.124 104.619 -264.844 -91.8697 -96.1265 -82.0359 -224.828 PRESSAVG: 47729500 56.2392 -5.26455 52.6268 -5.26455 -36.2646 -43.6665 52.6268 -43.6665 6.36059 GPRESSAVG: 47729500 54.9055 -2.88732 51.1966 -5.23222 -37.9486 -42.8969 53.9269 -43.3249 6.1917 TIMING: 47729500 CPU: 58791.3, 0.00895659/step Wall: 58791.3, 0.00895659/step, 5.64887 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47729500 1832.1298 10362.2012 6843.2448 79.8775 -67649.3282 -703.1343 0.0000 0.0000 22035.6194 -27199.3898 311.3965 -49235.0092 -27025.0543 310.4807 -123.3425 -111.7288 312453.0856 8.7784 7.7162 WRITING COORDINATES TO DCD FILE AT STEP 47730000 WRITING COORDINATES TO RESTART FILE AT STEP 47730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47730000 177.356 -5.41359 -4.01845 -5.41359 -303.602 -192.377 -4.01845 -192.377 96.5743 GPRESSURE: 47730000 97.0684 -159.883 -62.2502 33.7387 -325.29 -292.821 161.413 38.5966 198.533 PRESSAVG: 47730000 42.224 -56.1215 5.25795 -56.1215 -43.8505 31.7162 5.25795 31.7162 -24.1574 GPRESSAVG: 47730000 39.7228 -57.2613 4.86963 -53.5712 -44.8444 31.9294 5.78153 33.0259 -22.1657 TIMING: 47730000 CPU: 58795.7, 0.00893699/step Wall: 58795.7, 0.00893699/step, 5.63527 hours remaining, 3763.128906 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: 47730000 1887.9328 10344.9196 6806.9026 80.9621 -67910.0594 -645.4590 0.0000 0.0000 22110.1524 -27324.6490 312.4497 -49434.8014 -27134.2527 309.8733 -9.8904 -9.8963 309829.8576 -8.5946 -9.0958 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47730000 LDB: ============= START OF LOAD BALANCING ============== 58798.6 LDB: ============== END OF LOAD BALANCING =============== 58798.6 LDB: =============== DONE WITH MIGRATION ================ 58798.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58798.9 LDB: Largest compute 280 load 0.044549 is 14.8% of average load 0.301774 LDB: Average compute 0.011401 is 3.8% of average load 0.301774 LDB: TIME 58798.9 LOAD: AVG 0.301774 MAX 0.326876 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58798.9 LOAD: AVG 0.301774 MAX 0.326876 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58798.9 LOAD: AVG 0.301774 MAX 0.319603 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58798.9 LDB: =============== DONE WITH MIGRATION ================ 58799 Info: useSync: 1 useProxySync: 0 PRESSURE: 47730500 -7.81669 -84.3452 -99.7305 -84.3452 -430.604 -260.789 -99.7305 -260.789 122.635 GPRESSURE: 47730500 -61.0301 27.0062 50.1772 -134.567 -299.037 -377.645 -163.897 -362.82 175.038 PRESSAVG: 47730500 60.386 66.4653 -22.0121 66.4653 -2.36003 -12.0509 -22.0121 -12.0509 3.09348 GPRESSAVG: 47730500 60.6096 69.2833 -22.1359 66.6491 -2.98413 -12.9048 -22.0316 -13.8526 2.18875 TIMING: 47730500 CPU: 58800.2, 0.00892176/step Wall: 58800.2, 0.00892176/step, 5.62442 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47730500 1888.8063 10211.3233 6803.0776 91.0877 -67642.9223 -539.1405 0.0000 0.0000 22014.4826 -27173.2853 311.0978 -49187.7680 -27001.9370 310.8887 -105.2618 -61.6764 313089.1135 20.3732 19.9381 PRESSURE: 47731000 -279.968 34.1937 60.1997 34.1937 -158.105 284.154 60.1997 284.154 70.7384 GPRESSURE: 47731000 -213.439 -151.508 107.911 -118.75 -169.642 316.402 -73.6674 244.238 45.2292 PRESSAVG: 47731000 -12.3556 11.2564 26.9777 11.2564 4.68996 -84.7434 26.9777 -84.7434 17.0996 GPRESSAVG: 47731000 -12.9018 10.7931 27.3236 10.5224 4.48851 -86.5057 26.6558 -86.7976 16.6836 TIMING: 47731000 CPU: 58804.6, 0.00890345/step Wall: 58804.6, 0.00890345/step, 5.61165 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47731000 1876.8076 10297.8760 6817.5301 81.2606 -67769.7852 -626.2850 0.0000 0.0000 22197.6777 -27124.9183 313.6866 -49322.5960 -26948.1355 310.9748 -122.4448 -112.6171 311384.7929 3.1446 2.7567 PRESSURE: 47731500 44.6835 -29.9263 -25.1494 -29.9263 -35.0277 274.002 -25.1494 274.002 -102.483 GPRESSURE: 47731500 22.9396 213.222 -82.5307 -173.13 -178.713 280.939 93.8561 59.6298 111.786 PRESSAVG: 47731500 65.0096 -20.9418 -47.0217 -20.9418 -42.0107 -1.17259 -47.0217 -1.17259 9.76107 GPRESSAVG: 47731500 64.5898 -21.5488 -45.9821 -20.0364 -41.9878 -2.17171 -47.0686 0.449464 11.2982 TIMING: 47731500 CPU: 58809.1, 0.0089869/step Wall: 58809.1, 0.0089869/step, 5.66299 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47731500 1897.5053 10494.4567 6795.6295 76.1620 -67827.3721 -616.9708 0.0000 0.0000 21872.8199 -27307.7696 309.0959 -49180.5894 -27140.6239 311.6271 -30.9425 -14.6625 311102.2403 10.9200 11.3001 LDB: ============= START OF LOAD BALANCING ============== 58812.9 LDB: ============== END OF LOAD BALANCING =============== 58812.9 LDB: =============== DONE WITH MIGRATION ================ 58812.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58813.2 LDB: Largest compute 280 load 0.040551 is 13.5% of average load 0.300288 LDB: Average compute 0.011341 is 3.8% of average load 0.300288 LDB: TIME 58813.2 LOAD: AVG 0.300288 MAX 0.324214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58813.2 LOAD: AVG 0.300288 MAX 0.324214 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58813.2 LOAD: AVG 0.300288 MAX 0.3181 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58813.2 LDB: =============== DONE WITH MIGRATION ================ 58813.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47732000 -550.279 -324.017 -150.97 -324.017 -786.176 153.107 -150.97 153.107 -862.176 GPRESSURE: 47732000 -501.47 -355.037 -352.399 37.8064 -753.605 60.5131 -378.129 230.761 -921.017 PRESSAVG: 47732000 63.7801 -27.0721 -30.1072 -27.0721 -90.6208 -13.9432 -30.1072 -13.9432 4.55713 GPRESSAVG: 47732000 63.8622 -27.1405 -32.5198 -29.4331 -92.4219 -16.7651 -30.1117 -13.9744 4.89869 TIMING: 47732000 CPU: 58813.6, 0.00893379/step Wall: 58813.6, 0.00893379/step, 5.62829 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47732000 1875.8099 10356.2004 6777.1745 87.2561 -67756.3720 -668.0550 0.0000 0.0000 22011.9569 -27316.0292 311.0621 -49327.9861 -27138.1367 309.6159 -732.8770 -725.3641 311793.8872 -7.4278 -7.8870 PRESSURE: 47732500 -168.751 241.275 180.85 241.275 -439.208 427.751 180.85 427.751 -196.29 GPRESSURE: 47732500 -81.8299 166.225 166.03 245.178 -427.414 107.339 27.0768 288.622 -261.2 PRESSAVG: 47732500 -21.1241 -13.9701 23.8936 -13.9701 13.25 -4.13306 23.8936 -4.13306 22.0701 GPRESSAVG: 47732500 -20.6779 -12.8119 24.3327 -12.9979 14.542 -4.72624 21.3181 -6.26899 21.3492 TIMING: 47732500 CPU: 58818.1, 0.00893439/step Wall: 58818.1, 0.00893439/step, 5.62743 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47732500 1909.4327 10360.3142 6817.6820 89.9740 -67823.4356 -578.3174 0.0000 0.0000 21887.0890 -27337.2613 309.2975 -49224.3502 -27167.2464 309.6812 -268.0828 -256.8144 310504.5208 4.7320 5.0711 PRESSURE: 47733000 28.929 86.3534 -44.476 86.3534 -70.5561 -241.094 -44.476 -241.094 -760.518 GPRESSURE: 47733000 -44.0983 -36.7392 46.2521 146.887 -11.2396 -357.24 -10.633 -53.4904 -700.339 PRESSAVG: 47733000 74.0618 18.7449 20.9771 18.7449 -16.6392 -70.2169 20.9771 -70.2169 -35.0117 GPRESSAVG: 47733000 72.1498 17.5357 20.1485 16.6585 -16.9699 -69.2158 21.3957 -71.6176 -35.909 TIMING: 47733000 CPU: 58822.5, 0.00892896/step Wall: 58822.5, 0.00892896/step, 5.62276 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47733000 1852.6484 10334.4344 6827.3179 77.1979 -67926.4471 -633.0883 0.0000 0.0000 22030.2181 -27437.7185 311.3201 -49467.9367 -27259.2424 309.8990 -267.3816 -251.8925 310462.1862 7.4703 6.4236 LDB: ============= START OF LOAD BALANCING ============== 58827.2 LDB: ============== END OF LOAD BALANCING =============== 58827.2 LDB: =============== DONE WITH MIGRATION ================ 58827.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58827.5 LDB: Largest compute 280 load 0.041865 is 13.9% of average load 0.301300 LDB: Average compute 0.011368 is 3.8% of average load 0.301300 LDB: TIME 58827.5 LOAD: AVG 0.3013 MAX 0.32251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58827.5 LOAD: AVG 0.3013 MAX 0.32251 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58827.5 LOAD: AVG 0.3013 MAX 0.318785 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58827.5 LDB: =============== DONE WITH MIGRATION ================ 58827.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47733500 -40.1156 -170.338 247.266 -170.338 -275.326 -319.324 247.266 -319.324 202.348 GPRESSURE: 47733500 -93.17 -123.704 197.57 -96.9977 -216.606 -217.802 194.169 -100.84 260.929 PRESSAVG: 47733500 64.0864 -28.5827 -3.34546 -28.5827 -22.4325 -0.623101 -3.34546 -0.623101 -47.7388 GPRESSAVG: 47733500 63.5428 -29.0822 -4.38799 -27.8105 -22.7343 1.57318 -3.41324 -0.619942 -46.8237 TIMING: 47733500 CPU: 58827, 0.00898989/step Wall: 58827, 0.00898989/step, 5.65989 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47733500 1858.8256 10357.5793 6816.0370 89.3270 -67827.7483 -553.6841 0.0000 0.0000 21874.2458 -27385.4177 309.1160 -49259.6635 -27212.7460 310.4596 -37.6979 -16.2823 310214.3151 -2.0283 -2.0051 PRESSURE: 47734000 -318.872 77.7758 398.736 77.7758 -875.537 180.029 398.736 180.029 -235.295 GPRESSURE: 47734000 -404.176 180.965 271.633 144.2 -612.1 -53.9134 380.111 142.883 -346.135 PRESSAVG: 47734000 -31.3835 -24.5509 21.6067 -24.5509 -13.8579 1.79515 21.6067 1.79515 -5.3461 GPRESSAVG: 47734000 -32.5709 -26.5483 21.4388 -24.4171 -13.0192 1.55712 19.5627 1.74394 -5.18068 TIMING: 47734000 CPU: 58831.5, 0.00894009/step Wall: 58831.5, 0.00894009/step, 5.62729 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47734000 1905.9615 10327.9025 6843.3915 85.5695 -67819.9050 -746.4214 0.0000 0.0000 22094.8341 -27308.6672 312.2333 -49403.5013 -27139.6619 309.6376 -476.5682 -454.1372 310128.7134 -16.8625 -16.9236 PRESSURE: 47734500 -388.142 -120.352 -121.699 -120.352 213.911 341.796 -121.699 341.796 -18.5633 GPRESSURE: 47734500 -360.498 -109.78 220.369 17.3121 315.255 215.195 -261.26 248.93 -30.8591 PRESSAVG: 47734500 -3.33979 -57.8595 66.7755 -57.8595 4.23837 -16.2098 66.7755 -16.2098 16.7238 GPRESSAVG: 47734500 -3.36375 -58.4749 67.5247 -54.9845 3.30823 -16.0535 69.0613 -17.0614 18.3973 TIMING: 47734500 CPU: 58836, 0.00890304/step Wall: 58836, 0.00890304/step, 5.60274 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47734500 1869.8893 10276.1026 6806.4335 89.6004 -67699.6003 -792.4061 0.0000 0.0000 21803.8041 -27646.1765 308.1206 -49449.9806 -27473.5986 308.5404 -64.2650 -25.3671 310493.7134 5.8741 6.1139 LDB: ============= START OF LOAD BALANCING ============== 58841.5 LDB: ============== END OF LOAD BALANCING =============== 58841.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58841.5 LDB: ============= START OF LOAD BALANCING ============== 58841.9 LDB: Largest compute 110 load 0.040208 is 13.3% of average load 0.302433 LDB: Average compute 0.011397 is 3.8% of average load 0.302433 LDB: TIME 58841.9 LOAD: AVG 0.302433 MAX 0.328131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58841.9 LOAD: AVG 0.302433 MAX 0.328131 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58841.9 LOAD: AVG 0.302433 MAX 0.31949 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58841.9 LDB: =============== DONE WITH MIGRATION ================ 58841.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47735000 WRITING COORDINATES TO RESTART FILE AT STEP 47735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47735000 -251.944 233.841 37.1313 233.841 458.317 334.672 37.1313 334.672 -611.503 GPRESSURE: 47735000 -133.296 457.358 18.6664 168.544 342.685 130.081 111.044 -104.593 -515.553 PRESSAVG: 47735000 20.6514 16.842 43.1217 16.842 -25.7817 -22.5384 43.1217 -22.5384 0.0129053 GPRESSAVG: 47735000 20.4451 15.7765 45.3489 15.2345 -25.8177 -22.6922 41.2963 -23.2685 -1.84967 TIMING: 47735000 CPU: 58840.5, 0.00908889/step Wall: 58840.5, 0.00908889/step, 5.71843 hours remaining, 3763.128906 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: 47735000 1914.4199 10323.3029 6831.2104 75.1399 -67657.9142 -648.5241 0.0000 0.0000 22074.3537 -27088.0114 311.9438 -49162.3651 -26912.9816 310.7153 -135.0430 -102.0547 309564.2144 -1.7058 -2.4074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47735000 PRESSURE: 47735500 -1132.28 1.69188 -543.909 1.69188 -106.666 -77.6379 -543.909 -77.6379 -565.009 GPRESSURE: 47735500 -1323.2 195.649 -585.313 -225.442 -39.7125 30.4434 -383.778 5.40075 -400.992 PRESSAVG: 47735500 -75.0221 -40.4762 40.6869 -40.4762 41.0343 -26.684 40.6869 -26.684 17.0924 GPRESSAVG: 47735500 -75.2042 -38.7965 40.1722 -42.9033 42.3624 -25.4924 44.0892 -23.6887 16.58 TIMING: 47735500 CPU: 58844.9, 0.00887281/step Wall: 58844.9, 0.00887281/step, 5.58124 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47735500 1936.8894 10316.2981 6817.6685 85.2820 -67592.4050 -803.0557 0.0000 0.0000 22126.7209 -27112.6017 312.6839 -49239.3225 -26936.7034 312.1800 -601.3164 -587.9675 310741.2226 -5.6318 -5.4206 PRESSURE: 47736000 -350.678 130.816 388.544 130.816 43.9064 166.368 388.544 166.368 -161.121 GPRESSURE: 47736000 -163.755 238.121 409.631 223.424 -88.185 34.4843 451.615 301.46 -93.2797 PRESSAVG: 47736000 -44.2927 -10.0832 17.6925 -10.0832 -0.136819 27.4413 17.6925 27.4413 -31.3069 GPRESSAVG: 47736000 -42.6034 -7.50132 20.4584 -9.74672 1.80773 27.9741 16.5317 26.6055 -32.3509 TIMING: 47736000 CPU: 58849.4, 0.00890469/step Wall: 58849.4, 0.00890469/step, 5.60006 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47736000 1930.9408 10374.8161 6789.0523 76.9599 -67439.1624 -720.1157 0.0000 0.0000 22121.8386 -26865.6705 312.6149 -48987.5090 -26696.4995 312.6678 -155.9640 -115.0732 311402.5548 -25.2455 -24.3822 PRESSURE: 47736500 -574.886 182.289 39.7041 182.289 107.947 -26.1825 39.7041 -26.1825 257.593 GPRESSURE: 47736500 -378.892 229.457 -3.23593 87.0606 69.9313 80.5647 48.2831 37.1099 193.446 PRESSAVG: 47736500 -34.9977 -15.362 -17.721 -15.362 76.1869 56.2576 -17.721 56.2576 12.3177 GPRESSAVG: 47736500 -33.7636 -15.4568 -18.2941 -14.3161 77.9113 56.3681 -16.4871 55.2014 11.7438 TIMING: 47736500 CPU: 58853.9, 0.0089524/step Wall: 58853.9, 0.0089524/step, 5.62882 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47736500 1811.4179 10420.9879 6858.2253 73.0807 -67881.3815 -670.4861 0.0000 0.0000 21947.4146 -27440.7413 310.1500 -49388.1559 -27268.0637 311.5646 -69.7820 -38.5047 310176.6832 17.8356 18.6305 LDB: ============= START OF LOAD BALANCING ============== 58855.8 LDB: ============== END OF LOAD BALANCING =============== 58855.8 LDB: =============== DONE WITH MIGRATION ================ 58855.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58856.2 LDB: Largest compute 280 load 0.041724 is 13.8% of average load 0.302058 LDB: Average compute 0.011403 is 3.8% of average load 0.302058 LDB: TIME 58856.2 LOAD: AVG 0.302058 MAX 0.327165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58856.2 LOAD: AVG 0.302058 MAX 0.327165 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58856.2 LOAD: AVG 0.302058 MAX 0.318784 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58856.2 LDB: =============== DONE WITH MIGRATION ================ 58856.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47737000 -350.057 339.246 194.684 339.246 -551.162 49.1919 194.684 49.1919 -133.826 GPRESSURE: 47737000 -130.505 300.556 168.839 118.704 -735.41 169.917 220.778 115.882 -108.595 PRESSAVG: 47737000 -49.3721 -15.8412 -40.1347 -15.8412 -10.4252 14.7233 -40.1347 14.7233 5.44111 GPRESSAVG: 47737000 -47.1701 -16.2501 -41.6056 -15.1735 -10.7974 15.0703 -40.449 17.1656 5.22452 TIMING: 47737000 CPU: 58858.4, 0.0090617/step Wall: 58858.4, 0.0090617/step, 5.69629 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47737000 1868.5872 10386.9380 6839.2063 87.2122 -67839.3880 -759.4696 0.0000 0.0000 21956.0361 -27460.8778 310.2718 -49416.9139 -27294.4953 309.7217 -345.0150 -324.8368 309382.8622 -18.1187 -17.5810 PRESSURE: 47737500 -317.296 163.017 -293.677 163.017 -368.577 -150.317 -293.677 -150.317 -1080.69 GPRESSURE: 47737500 -394.04 142.721 -336.359 152.121 -178.979 -191.579 -95.3686 -24.1839 -1080.04 PRESSAVG: 47737500 6.1617 15.3281 2.91254 15.3281 -21.1608 28.5613 2.91254 28.5613 9.26806 GPRESSAVG: 47737500 7.47134 16.0355 4.7932 14.3627 -17.9922 28.9658 4.01514 26.5772 9.86499 TIMING: 47737500 CPU: 58862.9, 0.00903069/step Wall: 58862.9, 0.00903069/step, 5.67554 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47737500 1893.5370 10457.0957 6781.6126 79.1475 -67708.8435 -728.0861 0.0000 0.0000 21923.5724 -27301.9645 309.8131 -49225.5369 -27141.8452 310.6215 -588.8552 -551.0198 309502.3848 -1.9103 -0.2186 PRESSURE: 47738000 -699.726 203.708 199.248 203.708 130.503 -27.2051 199.248 -27.2051 -368.881 GPRESSURE: 47738000 -497.835 122.064 24.7654 172.451 61.023 27.1608 55.8927 44.2823 -458.297 PRESSAVG: 47738000 -37.7536 -47.5024 -65.9646 -47.5024 5.32054 -22.9149 -65.9646 -22.9149 22.6171 GPRESSAVG: 47738000 -36.2377 -45.3387 -64.506 -48.563 6.53795 -23.679 -70.0446 -22.9565 20.3964 TIMING: 47738000 CPU: 58867.4, 0.00895292/step Wall: 58867.4, 0.00895292/step, 5.62542 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47738000 1865.1970 10352.4688 6847.0909 80.1552 -67665.7486 -684.9738 0.0000 0.0000 22087.2798 -27118.5307 312.1265 -49205.8105 -26944.2016 310.9728 -312.7011 -298.3697 310343.3443 -3.2720 -3.1011 LDB: ============= START OF LOAD BALANCING ============== 58870.2 LDB: ============== END OF LOAD BALANCING =============== 58870.2 LDB: =============== DONE WITH MIGRATION ================ 58870.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58870.6 LDB: Largest compute 280 load 0.039900 is 13.3% of average load 0.300183 LDB: Average compute 0.011347 is 3.8% of average load 0.300183 LDB: TIME 58870.6 LOAD: AVG 0.300183 MAX 0.326396 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58870.6 LOAD: AVG 0.300183 MAX 0.326396 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58870.6 LOAD: AVG 0.300183 MAX 0.317254 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58870.6 LDB: =============== DONE WITH MIGRATION ================ 58870.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47738500 -299.596 -140.614 -40.885 -140.614 749.564 -66.4235 -40.885 -66.4235 122.252 GPRESSURE: 47738500 -209.509 -127.82 51.222 -9.76954 621.153 -70.5996 8.33777 -100.103 240.071 PRESSAVG: 47738500 35.7088 -22.0562 -40.7825 -22.0562 -42.2444 -13.3962 -40.7825 -13.3962 -25.3169 GPRESSAVG: 47738500 35.0836 -22.4567 -41.1339 -20.8919 -42.0524 -11.5217 -38.2699 -13.8831 -22.6215 TIMING: 47738500 CPU: 58871.9, 0.00896086/step Wall: 58871.9, 0.00896086/step, 5.62916 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47738500 1883.0151 10247.0607 6791.0727 85.5191 -67900.5098 -487.1381 0.0000 0.0000 21783.9582 -27597.0221 307.8401 -49380.9803 -27417.2915 310.0970 190.7401 217.2383 310930.3735 -10.6175 -9.8634 PRESSURE: 47739000 541.632 -40.7239 413.307 -40.7239 375.536 36.6779 413.307 36.6779 -899.072 GPRESSURE: 47739000 503.598 -36.3283 123.726 -34.7377 419.734 11.0368 294.761 67.7125 -898.792 PRESSAVG: 47739000 -78.456 -11.3727 -24.6209 -11.3727 25.3342 -4.09297 -24.6209 -4.09297 4.41942 GPRESSAVG: 47739000 -78.7477 -11.2674 -23.8973 -12.43 24.2726 -4.89887 -28.229 -4.26106 5.72803 TIMING: 47739000 CPU: 58876.3, 0.00891989/step Wall: 58876.3, 0.00891989/step, 5.60219 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47739000 1837.8226 10299.9665 6795.2470 76.8894 -68028.7185 -518.2678 0.0000 0.0000 22101.0160 -27436.0448 312.3206 -49537.0608 -27263.9086 309.6228 6.0319 8.1801 308982.4090 -16.2341 -16.2490 PRESSURE: 47739500 -55.3842 -124.443 -61.9618 -124.443 285.352 -231.311 -61.9618 -231.311 -502.755 GPRESSURE: 47739500 -33.1816 -203.726 -52.7902 1.22409 246.838 -161.37 -120.995 -89.0195 -471.544 PRESSAVG: 47739500 -26.6007 56.8249 -9.75346 56.8249 22.4902 -60.8034 -9.75346 -60.8034 -12.5436 GPRESSAVG: 47739500 -26.1414 54.5823 -8.33766 58.2162 22.4263 -60.5217 -8.85923 -60.3978 -12.2257 TIMING: 47739500 CPU: 58880.8, 0.00892223/step Wall: 58880.8, 0.00892223/step, 5.60242 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47739500 1865.7532 10436.4518 6789.4814 88.5618 -67816.3560 -601.9661 0.0000 0.0000 21978.6379 -27259.4360 310.5912 -49238.0740 -27082.6848 309.3716 -90.9289 -85.9625 311986.9625 -5.5514 -5.3136 LDB: ============= START OF LOAD BALANCING ============== 58884.5 LDB: ============== END OF LOAD BALANCING =============== 58884.5 LDB: =============== DONE WITH MIGRATION ================ 58884.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58884.9 LDB: Largest compute 280 load 0.041775 is 13.9% of average load 0.299603 LDB: Average compute 0.011315 is 3.8% of average load 0.299603 LDB: TIME 58884.9 LOAD: AVG 0.299603 MAX 0.324147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58884.9 LOAD: AVG 0.299603 MAX 0.324147 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58884.9 LOAD: AVG 0.299603 MAX 0.317329 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58884.9 LDB: =============== DONE WITH MIGRATION ================ 58884.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47740000 WRITING COORDINATES TO RESTART FILE AT STEP 47740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47740000 387.737 206.641 -212.587 206.641 442.779 -138.6 -212.587 -138.6 106.065 GPRESSURE: 47740000 300.469 240.498 -213.666 271.203 388.169 -162.69 -391.851 -369.14 251.873 PRESSAVG: 47740000 -47.9492 18.9191 30.9971 18.9191 46.6079 -41.6347 30.9971 -41.6347 -17.0048 GPRESSAVG: 47740000 -46.9579 19.1866 30.6586 16.01 47.162 -42.9872 32.9482 -41.0201 -17.0187 TIMING: 47740000 CPU: 58885.3, 0.00892449/step Wall: 58885.3, 0.00892449/step, 5.6026 hours remaining, 3763.128906 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: 47740000 1821.3627 10255.5093 6781.1847 77.4376 -67724.5890 -566.8537 0.0000 0.0000 22065.8418 -27290.1066 311.8236 -49355.9484 -27106.0725 310.3712 312.1940 313.5037 311933.7727 -6.1154 -5.6049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47740000 PRESSURE: 47740500 155.263 85.4012 -403.674 85.4012 459.08 -231.901 -403.674 -231.901 169.173 GPRESSURE: 47740500 172.224 34.2827 -398.36 273.516 455.223 -349.114 -322.29 -118 221.958 PRESSAVG: 47740500 -16.39 34.1365 -1.61227 34.1365 26.2131 -0.19165 -1.61227 -0.19165 17.3033 GPRESSAVG: 47740500 -14.8192 32.4849 -2.0919 32.2942 25.1614 0.582289 -0.254895 -0.42508 17.438 TIMING: 47740500 CPU: 58889.7, 0.00898576/step Wall: 58889.7, 0.00898576/step, 5.63981 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47740500 1834.6111 10284.7348 6818.7137 87.8774 -67659.8499 -669.2218 0.0000 0.0000 21982.7466 -27320.3880 310.6493 -49303.1346 -27147.4241 309.5093 261.1719 283.1353 311686.9384 9.0422 9.2601 PRESSURE: 47741000 111.34 7.60821 163.876 7.60821 354.532 247.207 163.876 247.207 390.601 GPRESSURE: 47741000 70.2026 176.776 116.517 147.462 371.45 119.036 372.844 176.635 430.662 PRESSAVG: 47741000 26.3697 15.0886 -24.6901 15.0886 4.56309 -15.2944 -24.6901 -15.2944 -12.5057 GPRESSAVG: 47741000 25.9456 13.1722 -23.818 16.3773 8.40816 -17.3955 -25.401 -15.8829 -15.2074 TIMING: 47741000 CPU: 58894.2, 0.00899849/step Wall: 58894.2, 0.00899849/step, 5.64655 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47741000 1829.1737 10268.3948 6823.1898 78.2766 -67680.7629 -591.6300 0.0000 0.0000 21773.9734 -27499.3846 307.6990 -49273.3580 -27328.7368 309.1053 285.4911 290.7715 311727.1190 6.1424 6.3821 LDB: ============= START OF LOAD BALANCING ============== 58898.8 LDB: ============== END OF LOAD BALANCING =============== 58898.8 LDB: =============== DONE WITH MIGRATION ================ 58898.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58899.2 LDB: Largest compute 280 load 0.040219 is 13.4% of average load 0.299869 LDB: Average compute 0.011338 is 3.8% of average load 0.299869 LDB: TIME 58899.2 LOAD: AVG 0.299869 MAX 0.320061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58899.2 LOAD: AVG 0.299869 MAX 0.320061 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58899.2 LOAD: AVG 0.299869 MAX 0.317831 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58899.2 LDB: =============== DONE WITH MIGRATION ================ 58899.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47741500 275.173 389.019 -103.627 389.019 -791.59 -17.2713 -103.627 -17.2713 -283.954 GPRESSURE: 47741500 107.162 310.401 -273.627 158.666 -678.3 142.307 -93.7341 -155.966 -200.25 PRESSAVG: 47741500 -7.85292 43.3366 -21.5347 43.3366 76.3226 -45.5355 -21.5347 -45.5355 -6.02084 GPRESSAVG: 47741500 -8.15029 43.6748 -19.9002 42.9498 73.9873 -45.0016 -22.6438 -46.1182 -4.23104 TIMING: 47741500 CPU: 58898.7, 0.00890701/step Wall: 58898.7, 0.008907/step, 5.58791 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47741500 1834.3229 10315.5459 6791.7873 76.9111 -67991.4977 -543.2868 0.0000 0.0000 21890.2569 -27625.9604 309.3423 -49516.2173 -27449.5456 308.5527 -266.7902 -257.1294 311344.8911 20.8163 20.5353 PRESSURE: 47742000 -229.716 6.954 -135.193 6.954 723.507 316.496 -135.193 316.496 54.7404 GPRESSURE: 47742000 -185.359 -16.7797 19.3367 -85.3772 722.986 275.15 -113.407 141.329 64.2631 PRESSAVG: 47742000 -43.7979 17.1384 45.9916 17.1384 1.20384 16.0215 45.9916 16.0215 -11.9199 GPRESSAVG: 47742000 -41.937 16.0848 46.598 16.6392 3.04656 15.6702 45.0155 17.4251 -12.6262 TIMING: 47742000 CPU: 58903.2, 0.00894743/step Wall: 58903.2, 0.00894743/step, 5.61203 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47742000 1841.1132 10424.7659 6831.4260 86.6338 -67917.4185 -454.3279 0.0000 0.0000 21933.5174 -27254.2900 309.9536 -49187.8074 -27077.7935 309.6680 182.8440 200.6302 311670.6467 -18.1713 -17.1722 PRESSURE: 47742500 -265.184 82.6685 244.13 82.6685 -492.404 23.2029 244.13 23.2029 -55.4322 GPRESSURE: 47742500 -378.923 -121.259 352.584 81.9831 -267.396 -83.115 148.357 -63.8274 -121.363 PRESSAVG: 47742500 58.0392 -11.6995 -0.892868 -11.6995 -42.6046 -68.4891 -0.892868 -68.4891 11.6727 GPRESSAVG: 47742500 57.2611 -12.5338 0.790078 -12.3127 -41.748 -68.1964 -0.715585 -68.2353 10.9027 TIMING: 47742500 CPU: 58907.6, 0.00886037/step Wall: 58907.6, 0.00886037/step, 5.55619 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47742500 1879.9146 10373.4643 6842.9844 83.0764 -67512.5070 -786.4318 0.0000 0.0000 21827.0777 -27292.4214 308.4495 -49119.4990 -27122.4987 310.8090 -271.0068 -255.8942 310564.6622 9.0358 8.8053 LDB: ============= START OF LOAD BALANCING ============== 58913.1 LDB: ============== END OF LOAD BALANCING =============== 58913.1 LDB: =============== DONE WITH MIGRATION ================ 58913.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58913.5 LDB: Largest compute 113 load 0.039667 is 13.2% of average load 0.299893 LDB: Average compute 0.011329 is 3.8% of average load 0.299893 LDB: TIME 58913.5 LOAD: AVG 0.299893 MAX 0.322222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58913.5 LOAD: AVG 0.299893 MAX 0.322222 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58913.5 LOAD: AVG 0.299893 MAX 0.317047 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58913.5 LDB: =============== DONE WITH MIGRATION ================ 58913.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47743000 390.372 96.4705 88.6603 96.4705 -6.9356 -35.9562 88.6603 -35.9562 -97.3513 GPRESSURE: 47743000 356.208 -114.253 310.606 77.4705 118.424 10.071 -11.0055 65.6404 -146.181 PRESSAVG: 47743000 40.6218 25.7975 -36.5112 25.7975 -61.575 -34.7982 -36.5112 -34.7982 12.2138 GPRESSAVG: 47743000 42.808 27.7065 -36.5917 27.2882 -60.2435 -35.2739 -36.0259 -34.7284 11.2699 TIMING: 47743000 CPU: 58912.1, 0.00895424/step Wall: 58912.1, 0.00895424/step, 5.61381 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47743000 1877.6532 10502.3973 6783.2556 81.2779 -67630.7282 -592.8898 0.0000 0.0000 22101.9728 -26877.0613 312.3341 -48979.0340 -26703.5018 311.8239 95.3617 109.4837 311439.8874 -2.9131 -2.0552 PRESSURE: 47743500 137.167 -275.301 38.9123 -275.301 -297.555 -128.288 38.9123 -128.288 -308.39 GPRESSURE: 47743500 221.452 -268.601 47.7096 -197.676 -246.258 -138.087 -47.7958 -106.523 -414.477 PRESSAVG: 47743500 79.8213 59.8316 89.4965 59.8316 -33.7537 10.6964 89.4965 10.6964 -3.50256 GPRESSAVG: 47743500 80.0648 57.6027 89.1068 59.5065 -35.235 13.0799 90.2706 9.09208 -3.18809 TIMING: 47743500 CPU: 58916.6, 0.00894966/step Wall: 58916.6, 0.00894966/step, 5.60969 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47743500 1949.2440 10340.5586 6742.2939 96.3337 -67526.7115 -823.7480 0.0000 0.0000 21897.2775 -27324.7518 309.4415 -49222.0293 -27154.8461 312.0886 -156.2591 -146.4274 311320.9227 14.1883 13.8806 PRESSURE: 47744000 -180.901 233.778 -270.358 233.778 -222.776 165.706 -270.358 165.706 708.77 GPRESSURE: 47744000 -51.6842 20.9996 -333.272 116.866 -135.766 43.0495 -268.006 125.319 608.937 PRESSAVG: 47744000 40.2325 21.1381 -8.2684 21.1381 -44.9004 14.5599 -8.2684 14.5599 -19.0758 GPRESSAVG: 47744000 38.6279 21.5262 -7.89863 19.6494 -42.8707 15.4543 -7.96568 13.1678 -19.1879 TIMING: 47744000 CPU: 58921, 0.00898401/step Wall: 58921, 0.00898401/step, 5.62998 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47744000 1896.6854 10433.6704 6850.4244 83.1279 -67705.7362 -643.0800 0.0000 0.0000 21879.7867 -27205.1215 309.1943 -49084.9081 -27037.4397 310.1679 101.6976 140.4958 312373.2326 -7.9146 -7.8102 PRESSURE: 47744500 -267.841 325.717 -69.7495 325.717 -171.384 161.053 -69.7495 161.053 -406.163 GPRESSURE: 47744500 -259.838 402.317 -155.604 165.381 -112.468 108.99 -203.635 82.0434 -382.504 PRESSAVG: 47744500 10.6887 32.6134 -38.7922 32.6134 -3.15167 16.6575 -38.7922 16.6575 20.1287 GPRESSAVG: 47744500 10.5219 34.2375 -40.7734 32.4137 -3.63213 16.5054 -39.4126 17.4337 20.3645 TIMING: 47744500 CPU: 58925.5, 0.00892511/step Wall: 58925.5, 0.00892512/step, 5.59183 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47744500 1954.7089 10415.4562 6790.6601 91.6659 -67725.9788 -697.4360 0.0000 0.0000 22099.4834 -27071.4404 312.2990 -49170.9238 -26902.9325 311.4540 -281.7960 -251.6034 312122.6295 9.2219 9.0848 LDB: ============= START OF LOAD BALANCING ============== 58927.5 LDB: ============== END OF LOAD BALANCING =============== 58927.5 LDB: =============== DONE WITH MIGRATION ================ 58927.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58927.8 LDB: Largest compute 280 load 0.039408 is 13.1% of average load 0.300616 LDB: Average compute 0.011351 is 3.8% of average load 0.300616 LDB: TIME 58927.8 LOAD: AVG 0.300616 MAX 0.32302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58927.8 LOAD: AVG 0.300616 MAX 0.32302 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58927.8 LOAD: AVG 0.300616 MAX 0.318544 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58927.8 LDB: =============== DONE WITH MIGRATION ================ 58927.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47745000 WRITING COORDINATES TO RESTART FILE AT STEP 47745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47745000 -607.683 307.284 -226.915 307.284 174.366 138.612 -226.915 138.612 -351.756 GPRESSURE: 47745000 -679.251 434.551 -161.642 210.061 299.322 75.8697 -374.246 151.067 -249.575 PRESSAVG: 47745000 -47.8227 84.3825 61.1519 84.3825 57.4797 13.023 61.1519 13.023 24.9971 GPRESSAVG: 47745000 -47.1837 83.654 62.1408 84.6044 56.5025 11.7412 61.7037 14.8921 25.5743 TIMING: 47745000 CPU: 58930, 0.00902432/step Wall: 58930, 0.00902431/step, 5.65273 hours remaining, 3763.128906 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: 47745000 1863.9172 10507.6138 6777.8199 84.3660 -67876.5701 -529.9718 0.0000 0.0000 21887.7105 -27285.1146 309.3063 -49172.8250 -27118.9748 310.9998 -261.6911 -209.8348 312522.8353 11.5513 11.6311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47745000 PRESSURE: 47745500 -1289.8 290.899 33.6123 290.899 -323.333 200.594 33.6123 200.594 -498.565 GPRESSURE: 47745500 -1147.27 195.696 -38.6097 390.515 -251.57 130.178 -123.387 -48.0446 -697.368 PRESSAVG: 47745500 -3.11883 30.3566 9.85406 30.3566 6.52971 15.3818 9.85406 15.3818 30.3472 GPRESSAVG: 47745500 -2.52803 29.3796 10.5031 30.8317 6.13666 15.1814 9.40924 15.9844 31.4858 TIMING: 47745500 CPU: 58934.5, 0.00888462/step Wall: 58934.5, 0.00888462/step, 5.56399 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47745500 1875.9019 10292.2014 6787.6186 80.2659 -67492.4515 -763.5276 0.0000 0.0000 21711.3230 -27508.6683 306.8137 -49219.9913 -27344.7964 309.0716 -703.9003 -698.7347 313829.1087 11.2527 11.6982 PRESSURE: 47746000 -770.653 -234.256 -53.4729 -234.256 -434.216 319.423 -53.4729 319.423 -849.76 GPRESSURE: 47746000 -701.644 -149.883 100.11 -253.149 -535.014 358.692 -129.833 293.161 -813.742 PRESSAVG: 47746000 -17.5476 15.3797 12.8161 15.3797 0.834766 52.7975 12.8161 52.7975 24.5968 GPRESSAVG: 47746000 -16.1203 16.9738 12.2418 17.2191 1.08758 52.8132 13.6926 54.7976 23.7335 TIMING: 47746000 CPU: 58938.9, 0.00894471/step Wall: 58938.9, 0.00894471/step, 5.60038 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47746000 1906.9233 10410.6124 6734.3985 89.3362 -67626.6963 -770.7665 0.0000 0.0000 21851.4384 -27404.7540 308.7937 -49256.1924 -27232.4845 309.6066 -684.8766 -683.4667 312448.6100 2.6280 2.9003 LDB: ============= START OF LOAD BALANCING ============== 58941.8 LDB: ============== END OF LOAD BALANCING =============== 58941.8 LDB: =============== DONE WITH MIGRATION ================ 58941.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58942.1 LDB: Largest compute 2549 load 0.038552 is 12.9% of average load 0.298987 LDB: Average compute 0.011295 is 3.8% of average load 0.298987 LDB: TIME 58942.1 LOAD: AVG 0.298987 MAX 0.319377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58942.1 LOAD: AVG 0.298987 MAX 0.319377 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58942.1 LOAD: AVG 0.298987 MAX 0.316544 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58942.1 LDB: =============== DONE WITH MIGRATION ================ 58942.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47746500 385.692 426.852 57.6624 426.852 117.759 249.364 57.6624 249.364 -245.954 GPRESSURE: 47746500 405.664 231.519 199.649 462.086 6.5014 105.43 55.4169 151.407 -196.731 PRESSAVG: 47746500 0.736999 3.56178 -27.0158 3.56178 2.67876 33.6817 -27.0158 33.6817 3.1899 GPRESSAVG: 47746500 1.56613 3.59154 -25.9177 0.579266 2.71586 34.7422 -29.9186 32.5334 3.53162 TIMING: 47746500 CPU: 58943.4, 0.00890984/step Wall: 58943.4, 0.00890984/step, 5.57731 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47746500 1863.7821 10335.5267 6731.4781 83.1460 -68052.1015 -409.1428 0.0000 0.0000 21911.6868 -27535.6245 309.6451 -49447.3113 -27369.7232 309.3202 85.8325 71.8117 311688.8383 2.2019 2.6045 PRESSURE: 47747000 368.957 133.27 -284.369 133.27 184.096 -97.8972 -284.369 -97.8972 -19.5799 GPRESSURE: 47747000 459.622 199.662 -206.115 136.904 40.8483 -89.8353 -190.536 -33.052 83.7254 PRESSAVG: 47747000 29.5035 -57.6085 29.4402 -57.6085 -11.2291 -61.0249 29.4402 -61.0249 -25.6281 GPRESSAVG: 47747000 26.9006 -57.9064 29.6796 -57.733 -8.89633 -61.0244 29.7578 -62.445 -24.6426 TIMING: 47747000 CPU: 58947.8, 0.00886229/step Wall: 58947.8, 0.00886229/step, 5.54632 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47747000 1909.2539 10373.1243 6793.6917 81.3031 -68048.1286 -565.1453 0.0000 0.0000 21900.1170 -27555.7839 309.4816 -49455.9010 -27383.5669 309.4156 177.8245 194.7321 311217.2049 -2.4512 -2.2128 PRESSURE: 47747500 811.052 -97.0816 -194.994 -97.0816 771.596 -35.59 -194.994 -35.59 173.271 GPRESSURE: 47747500 805.447 -300.502 -4.09153 -214.66 787.471 6.70616 -256.271 32.2397 240.72 PRESSAVG: 47747500 -86.3309 -50.1614 -37.3179 -50.1614 68.1514 7.20615 -37.3179 7.20615 2.6393 GPRESSAVG: 47747500 -86.1182 -51.5153 -38.856 -51.3102 67.1051 7.24784 -37.5521 6.53677 2.79388 TIMING: 47747500 CPU: 58952.2, 0.00884947/step Wall: 58952.2, 0.00884947/step, 5.53707 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47747500 1851.8044 10391.6526 6812.0881 74.0010 -68238.1793 -339.7362 0.0000 0.0000 22001.1869 -27447.1826 310.9099 -49448.3694 -27275.5970 310.0565 585.3064 611.2128 310571.1954 -5.1801 -5.4064 LDB: ============= START OF LOAD BALANCING ============== 58956 LDB: ============== END OF LOAD BALANCING =============== 58956 LDB: =============== DONE WITH MIGRATION ================ 58956 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58956.3 LDB: Largest compute 2539 load 0.037023 is 12.3% of average load 0.301490 LDB: Average compute 0.011376 is 3.8% of average load 0.301490 LDB: TIME 58956.3 LOAD: AVG 0.30149 MAX 0.321122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58956.3 LOAD: AVG 0.30149 MAX 0.321122 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58956.3 LOAD: AVG 0.30149 MAX 0.319568 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58956.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 58956.4 PRESSURE: 47748000 107.767 -228.603 -70.7767 -228.603 -115.681 -166.119 -70.7767 -166.119 154.244 GPRESSURE: 47748000 60.8159 -42.9675 123.563 -197.099 -54.4935 -192.423 -77.0482 96.4892 237.545 PRESSAVG: 47748000 -44.3527 -80.2405 -6.65751 -80.2405 36.429 -1.47165 -6.65751 -1.47165 32.2721 GPRESSAVG: 47748000 -43.9883 -79.9009 -6.32225 -83.3449 35.5971 -2.99419 -8.10733 -0.451762 31.1414 TIMING: 47748000 CPU: 58956.7, 0.00893498/step Wall: 58956.7, 0.00893498/step, 5.58933 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47748000 1899.4744 10396.7325 6837.4729 82.1650 -67889.1251 -563.5619 0.0000 0.0000 22086.7151 -27150.1268 312.1185 -49236.8420 -26975.0414 311.7403 48.7766 81.2890 309955.8232 8.1161 7.5834 PRESSURE: 47748500 -362.678 230.1 -51.8558 230.1 -101.962 475.279 -51.8558 475.279 152.989 GPRESSURE: 47748500 -365.721 64.6515 -164.436 416.783 68.8031 402.103 -37.102 395.119 126.692 PRESSAVG: 47748500 38.1381 2.33747 17.4662 2.33747 -78.324 -27.2024 17.4662 -27.2024 16.4163 GPRESSAVG: 47748500 38.0602 1.74632 18.2189 5.01889 -77.5952 -27.1418 18.1535 -25.9128 14.3708 TIMING: 47748500 CPU: 58961.1, 0.00885539/step Wall: 58961.1, 0.00885539/step, 5.53831 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47748500 1828.1200 10394.6997 6757.7969 86.1630 -67745.6769 -714.9207 0.0000 0.0000 21931.2390 -27462.5790 309.9214 -49393.8180 -27297.4528 310.9224 -103.8837 -56.7420 311244.8190 -7.9232 -8.3881 PRESSURE: 47749000 -518.738 83.26 77.017 83.26 100.418 -79.5883 77.017 -79.5883 301.256 GPRESSURE: 47749000 -335.024 -114.323 257.794 -145.341 63.8245 -122.393 80.4428 -43.6569 234.178 PRESSAVG: 47749000 2.08089 38.6104 -8.13402 38.6104 -14.4448 7.62479 -8.13402 7.62479 6.80343 GPRESSAVG: 47749000 3.65795 39.4054 -7.54153 38.5391 -14.8019 6.1675 -8.15063 10.4488 5.16275 TIMING: 47749000 CPU: 58965.6, 0.00894806/step Wall: 58965.6, 0.00894806/step, 5.59502 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47749000 1882.3402 10443.9074 6738.4934 86.3365 -67842.0739 -699.4158 0.0000 0.0000 21818.0091 -27572.4032 308.3213 -49390.4123 -27404.7600 309.7658 -39.0211 -12.3405 309820.3326 -1.8535 -1.9937 LDB: ============= START OF LOAD BALANCING ============== 58970.3 LDB: ============== END OF LOAD BALANCING =============== 58970.3 LDB: =============== DONE WITH MIGRATION ================ 58970.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58970.6 LDB: Largest compute 121 load 0.040641 is 13.5% of average load 0.300452 LDB: Average compute 0.011375 is 3.8% of average load 0.300452 LDB: TIME 58970.6 LOAD: AVG 0.300452 MAX 0.327224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58970.6 LOAD: AVG 0.300452 MAX 0.327224 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58970.6 LOAD: AVG 0.300452 MAX 0.31812 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58970.6 LDB: =============== DONE WITH MIGRATION ================ 58970.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47749500 92.175 26.6736 155.358 26.6736 374.724 26.226 155.358 26.226 -149.744 GPRESSURE: 47749500 27.0072 134.61 332.845 84.9954 602.296 -66.4586 159.483 -85.2468 -230.979 PRESSAVG: 47749500 118.914 -21.5727 21.5178 -21.5727 -10.8962 -13.2837 21.5178 -13.2837 -14.0589 GPRESSAVG: 47749500 118.755 -22.2873 22.0919 -18.8176 -10.3924 -14.7565 19.2006 -14.9859 -14.6749 TIMING: 47749500 CPU: 58970.1, 0.00902648/step Wall: 58970.1, 0.00902648/step, 5.6428 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47749500 1891.8214 10375.5895 6806.3025 88.1412 -67903.0612 -695.5599 0.0000 0.0000 22023.7991 -27412.9674 311.2294 -49436.7665 -27248.7977 309.6518 105.7184 132.7747 310430.4781 31.3196 31.2293 WRITING COORDINATES TO DCD FILE AT STEP 47750000 WRITING COORDINATES TO RESTART FILE AT STEP 47750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47750000 -268.285 -378.86 -5.43837 -378.86 -721.71 -445.241 -5.43837 -445.241 -823.041 GPRESSURE: 47750000 -370.98 -336.831 42.5353 -299.921 -747.777 -418.579 112.469 -309.133 -657.88 PRESSAVG: 47750000 37.9294 -12.1383 -46.4227 -12.1383 -30.6504 -28.6421 -46.4227 -28.6421 11.4149 GPRESSAVG: 47750000 37.6451 -13.1956 -46.933 -13.542 -32.6272 -28.0424 -46.8314 -28.5125 12.2103 TIMING: 47750000 CPU: 58974.7, 0.00907334/step Wall: 58974.7, 0.00907334/step, 5.67084 hours remaining, 3763.128906 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: 47750000 1890.2251 10458.0299 6774.0976 91.0945 -67358.7464 -788.2561 0.0000 0.0000 21931.7016 -27001.8538 309.9279 -48933.5553 -26830.7020 310.6932 -604.3452 -592.2124 311428.0997 6.2313 5.7427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47750000 PRESSURE: 47750500 408.624 161.1 -271.321 161.1 379.862 -6.58261 -271.321 -6.58261 -367.838 GPRESSURE: 47750500 424.794 62.1209 -213.599 148.299 222.492 -43.0968 -288.044 -41.2549 -156.047 PRESSAVG: 47750500 62.1372 62.0611 -20.2755 62.0611 -53.7087 26.8426 -20.2755 26.8426 13.7876 GPRESSAVG: 47750500 63.8607 62.4555 -21.4794 63.6312 -53.7911 27.0309 -22.6429 28.3245 13.0723 TIMING: 47750500 CPU: 58979.1, 0.00890533/step Wall: 58979.1, 0.00890533/step, 5.56459 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47750500 1909.1486 10300.5504 6753.5131 91.0722 -67663.5844 -607.9589 0.0000 0.0000 22254.2029 -26963.0562 314.4854 -49217.2590 -26791.6620 311.8180 140.2160 163.7462 311978.1699 7.4054 7.7139 LDB: ============= START OF LOAD BALANCING ============== 58984.6 LDB: ============== END OF LOAD BALANCING =============== 58984.6 LDB: =============== DONE WITH MIGRATION ================ 58984.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58985 LDB: Largest compute 280 load 0.043101 is 14.3% of average load 0.300537 LDB: Average compute 0.011297 is 3.8% of average load 0.300537 LDB: TIME 58985 LOAD: AVG 0.300537 MAX 0.323412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58985 LOAD: AVG 0.300537 MAX 0.323412 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58985 LOAD: AVG 0.300537 MAX 0.318221 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58985 LDB: =============== DONE WITH MIGRATION ================ 58985 Info: useSync: 1 useProxySync: 0 PRESSURE: 47751000 204.699 -65.2706 -66.1275 -65.2706 127.544 157.389 -66.1275 157.389 407.059 GPRESSURE: 47751000 224.056 32.5755 -81.6082 -87.2244 84.6156 217.772 -174.564 34.7858 469.11 PRESSAVG: 47751000 -32.2374 -31.4968 81.557 -31.4968 -31.1524 11.0985 81.557 11.0985 21.0082 GPRESSAVG: 47751000 -30.4525 -30.7405 83.1651 -32.5847 -30.1239 11.7782 83.0983 9.22298 20.3351 TIMING: 47751000 CPU: 58983.6, 0.00890766/step Wall: 58983.6, 0.00890766/step, 5.56481 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47751000 1812.7553 10306.4667 6826.8289 76.0708 -67754.5767 -545.8202 0.0000 0.0000 22037.7982 -27240.4770 311.4273 -49278.2752 -27066.1555 310.9432 246.4338 259.2606 311573.9173 -14.1272 -13.4138 PRESSURE: 47751500 -61.9001 -314.255 -316.12 -314.255 212.23 23.9867 -316.12 23.9867 -168.064 GPRESSURE: 47751500 -70.79 -367.556 -303.615 -139.291 336.873 -23.1047 73.4838 -34.7368 -183.464 PRESSAVG: 47751500 79.793 -2.86522 -0.605647 -2.86522 -51.4231 -25.6717 -0.605647 -25.6717 22.1675 GPRESSAVG: 47751500 79.8328 -3.80741 0.0108006 0.348086 -51.1021 -25.1624 -0.052092 -23.7714 21.2908 TIMING: 47751500 CPU: 58988, 0.00892211/step Wall: 58988, 0.00892211/step, 5.5726 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47751500 1832.7095 10406.3966 6719.1801 83.1016 -67604.6183 -669.2711 0.0000 0.0000 21984.2078 -27248.2937 310.6699 -49232.5015 -27076.8551 310.1461 -5.9114 27.5395 312066.5823 16.8458 16.6738 PRESSURE: 47752000 125.517 242.527 -139.396 242.527 5.54717 -206.006 -139.396 -206.006 -128.142 GPRESSURE: 47752000 97.0427 333.616 -137.047 153.887 7.12283 -131.098 -153.86 -210.376 -104.885 PRESSAVG: 47752000 53.994 -24.842 -16.4539 -24.842 -24.1187 46.6346 -16.4539 46.6346 -25.7803 GPRESSAVG: 47752000 52.8037 -27.3251 -17.7249 -25.1096 -24.6045 45.8492 -15.077 47.8479 -26.5317 TIMING: 47752000 CPU: 58992.5, 0.0089064/step Wall: 58992.5, 0.0089064/step, 5.56155 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47752000 1840.9794 10438.2857 6791.4030 90.9746 -67642.3893 -747.1911 0.0000 0.0000 21856.8962 -27371.0415 308.8708 -49227.9377 -27203.9507 309.8633 0.9742 -0.2399 311302.4677 1.3650 0.5558 PRESSURE: 47752500 11.5499 -36.6037 -303.716 -36.6037 -14.3103 208.203 -303.716 208.203 281.107 GPRESSURE: 47752500 46.9198 -40.2101 -382.833 5.08536 67.5241 141.668 -43.841 298.633 234.955 PRESSAVG: 47752500 47.95 -4.13065 -30.9202 -4.13065 -50.1701 40.198 -30.9202 40.198 -12.3966 GPRESSAVG: 47752500 47.4822 -1.53257 -29.1419 -6.03827 -47.9991 37.5259 -32.2527 39.9867 -13.0327 TIMING: 47752500 CPU: 58997, 0.00894178/step Wall: 58997, 0.00894178/step, 5.5824 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47752500 1897.5708 10373.1540 6788.1239 93.4902 -67819.4881 -541.0899 0.0000 0.0000 22014.8044 -27193.4348 311.1023 -49208.2391 -27012.7706 310.9192 92.7823 116.4662 311080.4910 -4.8723 -4.5165 LDB: ============= START OF LOAD BALANCING ============== 58998.9 LDB: ============== END OF LOAD BALANCING =============== 58998.9 LDB: =============== DONE WITH MIGRATION ================ 58998.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 58999.3 LDB: Largest compute 280 load 0.039432 is 13.1% of average load 0.301432 LDB: Average compute 0.011364 is 3.8% of average load 0.301432 LDB: TIME 58999.3 LOAD: AVG 0.301432 MAX 0.337644 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 58999.3 LOAD: AVG 0.301432 MAX 0.337644 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 58999.3 LOAD: AVG 0.301432 MAX 0.319081 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 58999.3 LDB: =============== DONE WITH MIGRATION ================ 58999.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47753000 -30.7261 -141.352 -277.456 -141.352 70.6438 -263.537 -277.456 -263.537 -278.881 GPRESSURE: 47753000 -8.43569 -155.898 -174.116 149.178 33.3334 -438.484 -256.16 -302.429 -293.683 PRESSAVG: 47753000 29.399 -44.5648 14.7836 -44.5648 -66.2685 24.3733 14.7836 24.3733 -1.13771 GPRESSAVG: 47753000 32.7023 -44.4817 14.5286 -45.7976 -65.3922 24.6827 14.38 21.3359 -3.84346 TIMING: 47753000 CPU: 59001.4, 0.0089296/step Wall: 59001.4, 0.0089296/step, 5.57356 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47753000 1865.5709 10465.7945 6737.4969 90.3052 -67610.4058 -820.1884 0.0000 0.0000 22000.8998 -27270.5270 310.9058 -49271.4267 -27093.9419 310.2456 -79.6545 -89.5950 310779.9286 -12.6691 -12.1778 PRESSURE: 47753500 574.303 438.562 94.3198 438.562 -19.0364 -137.45 94.3198 -137.45 471.367 GPRESSURE: 47753500 536.985 426.09 -23.7649 262.71 47.4703 -205.726 60.9928 -93.5467 455.105 PRESSAVG: 47753500 22.2816 -76.4798 40.0167 -76.4798 -45.7527 6.45393 40.0167 6.45393 0.281596 GPRESSAVG: 47753500 22.2014 -77.4937 39.4981 -76.1399 -45.5383 7.33116 39.6765 5.35292 2.18678 TIMING: 47753500 CPU: 59005.9, 0.00899256/step Wall: 59005.9, 0.00899256/step, 5.61161 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47753500 1803.5754 10355.8654 6801.2444 81.5540 -67678.6304 -557.2142 0.0000 0.0000 21949.8157 -27243.7896 310.1839 -49193.6053 -27068.5804 310.3544 342.2111 346.5202 310419.4034 -7.7298 -7.0500 PRESSURE: 47754000 447.39 223.287 -274.718 223.287 -151.673 396.972 -274.718 396.972 -466.352 GPRESSURE: 47754000 372.62 112.261 -211.214 306.398 -10.2182 369.26 -248.692 386.266 -499.723 PRESSAVG: 47754000 60.7533 -47.2637 50.0087 -47.2637 -27.3922 -32.7085 50.0087 -32.7085 15.3295 GPRESSAVG: 47754000 60.246 -49.6785 49.5931 -48.6409 -26.4271 -32.2723 50.4354 -33.0068 13.6857 TIMING: 47754000 CPU: 59010.4, 0.00896757/step Wall: 59010.4, 0.00896757/step, 5.59477 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47754000 1852.8206 10420.9115 6752.3771 73.0646 -67810.2469 -557.2797 0.0000 0.0000 22081.7027 -27186.6500 312.0477 -49268.3528 -27009.0519 311.3860 -56.8782 -45.7739 312264.8829 16.2302 15.8349 LDB: ============= START OF LOAD BALANCING ============== 59013.2 LDB: ============== END OF LOAD BALANCING =============== 59013.2 LDB: =============== DONE WITH MIGRATION ================ 59013.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59013.6 LDB: Largest compute 280 load 0.039645 is 13.2% of average load 0.300739 LDB: Average compute 0.011374 is 3.8% of average load 0.300739 LDB: TIME 59013.6 LOAD: AVG 0.300739 MAX 0.325163 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59013.6 LOAD: AVG 0.300739 MAX 0.325163 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59013.6 LOAD: AVG 0.300739 MAX 0.31803 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59013.6 LDB: =============== DONE WITH MIGRATION ================ 59013.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47754500 -472.517 -83.6327 -161.575 -83.6327 361.62 30.2288 -161.575 30.2288 381.929 GPRESSURE: 47754500 -447.001 -74.374 -44.9736 11.131 336.467 50.0346 -90.5694 24.6016 381.191 PRESSAVG: 47754500 -21.1253 15.4285 46.6392 15.4285 4.88552 -18.0712 46.6392 -18.0712 19.2943 GPRESSAVG: 47754500 -19.6592 16.4282 46.8533 15.9855 8.11658 -15.5679 45.7424 -17.8021 17.5067 TIMING: 47754500 CPU: 59014.9, 0.00897179/step Wall: 59014.9, 0.00897179/step, 5.59615 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47754500 1910.3909 10309.0294 6747.5628 84.0168 -67593.9464 -761.1704 0.0000 0.0000 22029.5154 -27274.6015 311.3102 -49304.1170 -27102.8503 310.9317 90.3443 90.2191 312352.5687 1.0182 1.9880 WRITING COORDINATES TO DCD FILE AT STEP 47755000 WRITING COORDINATES TO RESTART FILE AT STEP 47755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47755000 272.041 -69.5379 209.423 -69.5379 90.5336 300.742 209.423 300.742 45.5657 GPRESSURE: 47755000 382.308 -49.7665 209.029 150.309 91.8701 203.491 58.6715 198.041 -30.7386 PRESSAVG: 47755000 -17.4706 -8.2711 20.476 -8.2711 27.331 -4.2164 20.476 -4.2164 -18.6129 GPRESSAVG: 47755000 -17.8674 -10.6763 20.3157 -8.81271 29.619 -6.22251 21.9981 -2.8446 -19.335 TIMING: 47755000 CPU: 59019.4, 0.00909436/step Wall: 59019.4, 0.00909436/step, 5.67134 hours remaining, 3763.128906 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: 47755000 1924.7081 10401.5494 6750.9361 86.7979 -67638.7586 -604.9534 0.0000 0.0000 22093.2892 -26986.4314 312.2114 -49079.7206 -26817.4478 312.0160 136.0467 147.8131 311691.5399 -2.9175 -2.5278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47755000 PRESSURE: 47755500 29.9264 -93.8804 105.917 -93.8804 330.739 67.101 105.917 67.101 -62.217 GPRESSURE: 47755500 48.0066 -79.6151 285.537 -255.876 461.941 172.58 87.8092 30.2125 -64.2645 PRESSAVG: 47755500 22.3594 27.1831 55.3169 27.1831 -43.8306 26.4977 55.3169 26.4977 27.3289 GPRESSAVG: 47755500 22.8411 26.2049 55.4243 26.2026 -44.44 27.0998 54.6067 26.0567 26.2861 TIMING: 47755500 CPU: 59023.9, 0.00899564/step Wall: 59023.9, 0.00899564/step, 5.60853 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47755500 1898.9330 10294.1426 6756.3915 78.3637 -67928.3992 -387.1545 0.0000 0.0000 22164.3432 -27123.3797 313.2155 -49287.7229 -26953.2981 311.2876 99.4827 148.5612 310468.1500 1.9526 1.5624 LDB: ============= START OF LOAD BALANCING ============== 59027.7 LDB: ============== END OF LOAD BALANCING =============== 59027.7 LDB: =============== DONE WITH MIGRATION ================ 59027.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59028 LDB: Largest compute 280 load 0.039649 is 13.2% of average load 0.299509 LDB: Average compute 0.011338 is 3.8% of average load 0.299509 LDB: TIME 59028 LOAD: AVG 0.299509 MAX 0.325258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59028 LOAD: AVG 0.299509 MAX 0.325258 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59028 LOAD: AVG 0.299509 MAX 0.317284 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59028 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59028 PRESSURE: 47756000 511.446 102.2 127.731 102.2 74.8358 -40.0826 127.731 -40.0826 476.82 GPRESSURE: 47756000 434.237 180.893 192.398 202.2 170.539 -123.727 268.974 210.448 548.141 PRESSAVG: 47756000 8.34545 11.9907 0.571669 11.9907 23.5694 52.0409 0.571669 52.0409 10.9732 GPRESSAVG: 47756000 6.88426 12.2487 -0.132808 12.235 22.9332 52.3141 0.366998 52.1483 12.0797 TIMING: 47756000 CPU: 59028.4, 0.00893257/step Wall: 59028.4, 0.00893256/step, 5.56797 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47756000 1833.4839 10402.5852 6810.1942 80.7222 -67933.3692 -449.6472 0.0000 0.0000 22011.1529 -27244.8781 311.0507 -49256.0310 -27078.0966 311.1570 354.3672 384.3057 310448.3170 14.2960 13.9657 PRESSURE: 47756500 -75.237 64.9965 5.03777 64.9965 496.541 85.9868 5.03777 85.9868 -98.6088 GPRESSURE: 47756500 -25.2538 -8.49797 49.082 213.987 626.961 150.578 53.6902 139.989 -232.078 PRESSAVG: 47756500 -21.3549 -6.99243 -73.1356 -6.99243 109.696 -47.8363 -73.1356 -47.8363 5.39855 GPRESSAVG: 47756500 -22.2966 -6.15881 -72.2554 -5.03153 109.297 -48.3743 -75.8195 -47.9984 5.21868 TIMING: 47756500 CPU: 59032.8, 0.00886096/step Wall: 59032.8, 0.00886096/step, 5.5221 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47756500 1889.4562 10336.1394 6775.7502 76.5008 -68041.1498 -453.4560 0.0000 0.0000 21977.5511 -27439.2080 310.5759 -49416.7591 -27268.4378 310.5605 107.5649 123.2098 310211.9719 31.2466 30.7398 PRESSURE: 47757000 15.186 -110.482 1.9849 -110.482 -269.721 -218.209 1.9849 -218.209 -222.488 GPRESSURE: 47757000 -5.22877 -274.323 -93.4119 -242.011 -176.945 -237.517 115.362 -194.885 -230.123 PRESSAVG: 47757000 -42.9962 7.11606 -23.3783 7.11606 -40.0931 22.4208 -23.3783 22.4208 -22.5396 GPRESSAVG: 47757000 -45.0242 8.49201 -23.3661 5.88447 -42.4419 22.8603 -23.7329 22.6615 -20.8695 TIMING: 47757000 CPU: 59037.3, 0.00889939/step Wall: 59037.3, 0.00889939/step, 5.54481 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47757000 1868.3783 10256.0860 6765.6228 68.1562 -67637.5735 -761.9320 0.0000 0.0000 22018.3496 -27422.9126 311.1524 -49441.2622 -27250.0067 309.6747 -159.0075 -137.4321 310574.9774 -35.2096 -36.1119 LDB: ============= START OF LOAD BALANCING ============== 59041.9 LDB: ============== END OF LOAD BALANCING =============== 59041.9 LDB: =============== DONE WITH MIGRATION ================ 59041.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59042.2 LDB: Largest compute 280 load 0.039314 is 13.1% of average load 0.300487 LDB: Average compute 0.011374 is 3.8% of average load 0.300487 LDB: TIME 59042.2 LOAD: AVG 0.300487 MAX 0.327183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59042.2 LOAD: AVG 0.300487 MAX 0.327183 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59042.2 LOAD: AVG 0.300487 MAX 0.31818 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59042.2 LDB: =============== DONE WITH MIGRATION ================ 59042.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47757500 -328.292 644.035 53.093 644.035 403.647 270.549 53.093 270.549 138.8 GPRESSURE: 47757500 -118.813 624.319 175.377 678.417 388.582 230.519 -212.032 157.429 4.52125 PRESSAVG: 47757500 -2.92447 19.9682 -9.46058 19.9682 10.3914 -32.1307 -9.46058 -32.1307 15.6215 GPRESSAVG: 47757500 -2.22117 17.3974 -8.62345 19.3461 10.1606 -30.7903 -9.06185 -32.9754 16.113 TIMING: 47757500 CPU: 59041.7, 0.00887872/step Wall: 59041.7, 0.00887872/step, 5.5307 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47757500 1885.8639 10263.5618 6821.9298 76.4110 -67650.1965 -484.1890 0.0000 0.0000 21859.6422 -27226.9768 308.9096 -49086.6190 -27056.2311 310.1254 71.3850 91.4301 311908.0324 7.6961 8.0175 PRESSURE: 47758000 52.2485 -223.555 -555.504 -223.555 287.148 -146.232 -555.504 -146.232 298.211 GPRESSURE: 47758000 134.71 -76.5299 -345.785 -168.505 231.118 -28.3753 -624.932 -114.102 307.577 PRESSAVG: 47758000 -53.0851 -18.037 8.54537 -18.037 48.0756 -18.7956 8.54537 -18.7956 -45.7404 GPRESSAVG: 47758000 -52.1362 -15.2434 8.02437 -17.5534 48.3157 -19.506 8.1947 -16.7758 -46.8072 TIMING: 47758000 CPU: 59046.1, 0.00884511/step Wall: 59046.1, 0.00884511/step, 5.50854 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47758000 1802.1919 10326.9527 6758.2697 94.6410 -67571.6089 -585.5778 0.0000 0.0000 21999.9959 -27175.1356 310.8931 -49175.1315 -27001.3552 310.3950 212.5360 224.4683 311370.9048 -16.9166 -16.8759 PRESSURE: 47758500 -193.88 108.573 -36.9719 108.573 -118.407 -100.699 -36.9719 -100.699 18.1807 GPRESSURE: 47758500 -219.545 296.802 28.8987 104.72 59.708 -197.481 -84.0855 -31.0564 -16.3497 PRESSAVG: 47758500 -78.35 -29.1913 -31.1652 -29.1913 14.0046 39.1693 -31.1652 39.1693 12.1239 GPRESSAVG: 47758500 -80.5544 -30.6303 -32.728 -30.1196 15.1464 39.2358 -31.4691 39.001 14.9026 TIMING: 47758500 CPU: 59050.6, 0.00885429/step Wall: 59050.6, 0.00885429/step, 5.51302 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47758500 1867.4491 10329.4865 6828.5843 71.0507 -67699.4996 -695.4416 0.0000 0.0000 21972.6318 -27325.7388 310.5064 -49298.3706 -27153.6306 310.5655 -98.0355 -58.7289 311550.9215 -17.4071 -16.8352 LDB: ============= START OF LOAD BALANCING ============== 59056 LDB: ============== END OF LOAD BALANCING =============== 59056 LDB: =============== DONE WITH MIGRATION ================ 59056 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59056.4 LDB: Largest compute 280 load 0.037944 is 12.6% of average load 0.302030 LDB: Average compute 0.011391 is 3.8% of average load 0.302030 LDB: TIME 59056.4 LOAD: AVG 0.30203 MAX 0.328338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59056.4 LOAD: AVG 0.30203 MAX 0.328338 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59056.4 LOAD: AVG 0.30203 MAX 0.319623 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59056.4 LDB: =============== DONE WITH MIGRATION ================ 59056.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47759000 219.311 -469.717 199.069 -469.717 385.159 158.105 199.069 158.105 -216.569 GPRESSURE: 47759000 187.197 -183.466 219.245 -132.869 445.679 132.787 213.582 199.065 -169.783 PRESSAVG: 47759000 -47.5303 4.12868 -66.0965 4.12868 84.8503 -5.62383 -66.0965 -5.62383 -4.81782 GPRESSAVG: 47759000 -49.1316 6.06948 -67.012 5.29275 83.1911 -3.94947 -62.6366 -5.01738 -5.40309 TIMING: 47759000 CPU: 59055, 0.00885058/step Wall: 59055, 0.00885058/step, 5.50949 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47759000 1894.6029 10378.5628 6774.2618 88.6672 -67955.8662 -566.6659 0.0000 0.0000 21776.6113 -27609.8260 307.7363 -49386.4373 -27441.8347 309.4398 129.3003 154.3645 311003.6483 10.8341 9.5521 PRESSURE: 47759500 105.797 -135.549 -14.2239 -135.549 -251.521 138.035 -14.2239 138.035 217.853 GPRESSURE: 47759500 131.488 -269.898 -230.99 1.48657 -87.5828 102.213 96.9772 164.549 156.274 PRESSAVG: 47759500 -9.00041 -27.0409 -65.0912 -27.0409 65.5592 82.8369 -65.0912 82.8369 -10.1654 GPRESSAVG: 47759500 -7.75944 -28.8076 -64.5858 -26.0067 63.3515 82.3779 -65.1437 81.6391 -10.3188 TIMING: 47759500 CPU: 59059.4, 0.00885484/step Wall: 59059.4, 0.00885484/step, 5.51091 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47759500 1865.8261 10168.8843 6767.9391 84.4171 -67995.0687 -479.0393 0.0000 0.0000 22025.0010 -27562.0404 311.2464 -49587.0413 -27391.2348 309.0841 24.0428 66.7266 309766.5628 15.4645 15.0911 WRITING COORDINATES TO DCD FILE AT STEP 47760000 WRITING COORDINATES TO RESTART FILE AT STEP 47760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47760000 -57.395 -221.833 -22.6892 -221.833 -349.524 -22.7696 -22.6892 -22.7696 -217.52 GPRESSURE: 47760000 -118.366 -169.28 -93.0343 -288.193 -340.997 -10.1743 7.01198 -58.4038 -168.791 PRESSAVG: 47760000 -14.3997 19.1948 -15.7699 19.1948 55.4883 0.373945 -15.7699 0.373945 11.7647 GPRESSAVG: 47760000 -16.3686 20.3316 -14.3792 17.6569 55.904 1.97567 -15.7397 -0.791038 13.1341 TIMING: 47760000 CPU: 59063.9, 0.00893935/step Wall: 59063.9, 0.00893935/step, 5.56226 hours remaining, 3763.128906 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: 47760000 1871.1182 10422.4605 6849.0293 93.4196 -67745.1751 -705.4190 0.0000 0.0000 21792.8553 -27421.7112 307.9658 -49214.5665 -27261.6313 309.1798 -208.1463 -209.3844 311256.9025 17.6177 17.5565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47760000 PRESSURE: 47760500 137.965 -47.162 279.46 -47.162 721.428 130.503 279.46 130.503 112.515 GPRESSURE: 47760500 455.354 115.832 258.058 -16.2297 471.185 198.266 237.654 125.115 76.9196 PRESSAVG: 47760500 -8.58205 -5.02027 -10.7136 -5.02027 13.705 -2.87151 -10.7136 -2.87151 28.8082 GPRESSAVG: 47760500 -7.56321 -7.41078 -11.0773 -4.39625 13.5516 -3.85045 -11.1342 -2.87732 27.4298 TIMING: 47760500 CPU: 59068.3, 0.00884493/step Wall: 59068.3, 0.00884493/step, 5.50228 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47760500 1910.3766 10364.4693 6794.3798 88.6074 -68044.2095 -402.8560 0.0000 0.0000 21955.6146 -27333.6176 310.2659 -49289.2323 -27167.0179 309.5931 323.9695 334.4862 311084.2652 11.3104 11.1394 LDB: ============= START OF LOAD BALANCING ============== 59070.3 LDB: ============== END OF LOAD BALANCING =============== 59070.3 LDB: =============== DONE WITH MIGRATION ================ 59070.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59070.6 LDB: Largest compute 110 load 0.037782 is 12.5% of average load 0.301402 LDB: Average compute 0.011353 is 3.8% of average load 0.301402 LDB: TIME 59070.6 LOAD: AVG 0.301402 MAX 0.321238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59070.6 LOAD: AVG 0.301402 MAX 0.321238 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59070.6 LOAD: AVG 0.301402 MAX 0.319418 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59070.6 LDB: =============== DONE WITH MIGRATION ================ 59070.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47761000 331.55 -26.3215 71.4414 -26.3215 24.3384 -170.351 71.4414 -170.351 136.407 GPRESSURE: 47761000 560.534 -43.4185 16.5652 91.1546 -64.5274 -244.12 47.8413 -70.4095 59.7473 PRESSAVG: 47761000 -68.9892 -58.7181 -30.1973 -58.7181 44.9904 63.3186 -30.1973 63.3186 17.8736 GPRESSAVG: 47761000 -69.5315 -57.8235 -29.7341 -60.0826 45.9698 63.7542 -30.0154 64.3481 19.4003 TIMING: 47761000 CPU: 59072.8, 0.00895135/step Wall: 59072.8, 0.00895135/step, 5.56724 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47761000 1894.7320 10471.8354 6841.2203 78.8063 -67692.2508 -606.5332 0.0000 0.0000 21990.1065 -27022.0835 310.7533 -49012.1900 -26860.1459 310.2168 164.0982 185.2514 311207.8816 -2.0417 -1.3871 PRESSURE: 47761500 358.571 -99.8086 -59.2817 -99.8086 463.202 223.338 -59.2817 223.338 829.057 GPRESSURE: 47761500 476.498 -6.52418 -138.239 -76.7876 336.604 109.467 -230.349 136.946 836.719 PRESSAVG: 47761500 -9.68573 67.7019 -66.9069 67.7019 32.4607 38.0868 -66.9069 38.0868 21.9173 GPRESSAVG: 47761500 -9.05603 67.2997 -65.4779 67.5014 33.7486 38.8828 -67.7466 37.1473 22.1617 TIMING: 47761500 CPU: 59077.2, 0.00887841/step Wall: 59077.2, 0.00887841/step, 5.52064 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47761500 1894.4031 10414.5419 6835.9328 72.5691 -67831.4378 -563.2781 0.0000 0.0000 21918.7103 -27258.5587 309.7444 -49177.2690 -27093.3918 311.5833 550.2766 549.9406 310601.8472 14.8974 15.6181 PRESSURE: 47762000 -90.2059 453.229 163.282 453.229 367.062 -140.248 163.282 -140.248 210.325 GPRESSURE: 47762000 -70.3566 477.623 189.262 466.499 382.767 -51.3648 248.857 -247.843 198.475 PRESSAVG: 47762000 -36.4348 62.0221 -94.8085 62.0221 56.9358 46.1768 -94.8085 46.1768 14.8788 GPRESSAVG: 47762000 -37.4011 62.8518 -94.8133 62.8109 56.7031 45.8842 -93.9561 44.9452 17.0612 TIMING: 47762000 CPU: 59081.7, 0.00897678/step Wall: 59081.7, 0.00897678/step, 5.58057 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47762000 1844.4713 10380.6645 6794.8856 78.3237 -67682.3351 -692.0117 0.0000 0.0000 21892.6249 -27383.3768 309.3757 -49276.0017 -27204.7831 309.4602 162.3935 170.2950 311210.0300 11.7932 12.1210 LDB: ============= START OF LOAD BALANCING ============== 59084.5 LDB: ============== END OF LOAD BALANCING =============== 59084.5 LDB: =============== DONE WITH MIGRATION ================ 59084.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59084.9 LDB: Largest compute 280 load 0.038759 is 12.9% of average load 0.300627 LDB: Average compute 0.011353 is 3.8% of average load 0.300627 LDB: TIME 59084.9 LOAD: AVG 0.300627 MAX 0.324563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59084.9 LOAD: AVG 0.300627 MAX 0.324563 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59084.9 LOAD: AVG 0.300627 MAX 0.318181 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59084.9 LDB: =============== DONE WITH MIGRATION ================ 59084.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47762500 493.46 21.6847 175.836 21.6847 119.776 243.745 175.836 243.745 816.763 GPRESSURE: 47762500 399.385 84.5147 -20.9351 -48.1048 262.926 281.046 31.5555 290.698 816.984 PRESSAVG: 47762500 12.9693 -11.6154 30.3813 -11.6154 27.9381 26.4539 30.3813 26.4539 12.7743 GPRESSAVG: 47762500 10.6539 -12.4865 30.6139 -11.1997 28.193 24.9927 31.7499 27.2121 13.4571 TIMING: 47762500 CPU: 59086.2, 0.00888712/step Wall: 59086.2, 0.00888712/step, 5.52359 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47762500 1943.7416 10449.1162 6770.0445 76.1863 -67817.6877 -591.9559 0.0000 0.0000 21791.0109 -27379.5441 307.9398 -49170.5550 -27220.1758 309.6905 476.6663 493.0985 310420.7745 17.8939 17.4347 PRESSURE: 47763000 -153.34 199.851 -165.723 199.851 403.896 -124.644 -165.723 -124.644 345.587 GPRESSURE: 47763000 2.36975 215.104 -352.716 243.577 293.216 -173.136 -42.2904 29.1093 293.623 PRESSAVG: 47763000 104.77 41.3362 -12.7856 41.3362 -47.5979 0.799264 -12.7856 0.799264 -14.8949 GPRESSAVG: 47763000 106.119 42.3676 -12.7821 41.8192 -50.3776 3.1278 -10.6773 0.797308 -15.1834 TIMING: 47763000 CPU: 59090.6, 0.00891614/step Wall: 59090.6, 0.00891614/step, 5.54039 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47763000 1894.4317 10311.2521 6843.1268 82.8130 -67889.2415 -616.3519 0.0000 0.0000 21963.2223 -27410.7475 310.3734 -49373.9698 -27237.1629 309.7118 198.7144 196.4028 310972.2333 14.0923 13.5194 PRESSURE: 47763500 -312.787 -120.384 22.4411 -120.384 378.954 216.151 22.4411 216.151 -467.043 GPRESSURE: 47763500 -337.696 -156.237 -92.6861 -191.596 498.781 173.431 -160.957 380.203 -452.221 PRESSAVG: 47763500 -50.7879 45.7408 -3.72654 45.7408 25.5979 2.27036 -3.72654 2.27036 -9.35426 GPRESSAVG: 47763500 -51.9901 45.5764 -3.22646 46.3545 25.7372 0.900335 -4.68656 1.03138 -9.99752 TIMING: 47763500 CPU: 59095.1, 0.00894079/step Wall: 59095.1, 0.00894079/step, 5.55446 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47763500 1882.0140 10385.2495 6790.0054 78.0172 -67654.6863 -784.1162 0.0000 0.0000 21835.1751 -27468.3414 308.5639 -49303.5165 -27300.2894 309.2963 -133.6252 -97.0452 309556.9520 -11.5148 -12.0835 LDB: ============= START OF LOAD BALANCING ============== 59098.8 LDB: ============== END OF LOAD BALANCING =============== 59098.8 LDB: =============== DONE WITH MIGRATION ================ 59098.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59099.2 LDB: Largest compute 2538 load 0.039994 is 13.3% of average load 0.301268 LDB: Average compute 0.011417 is 3.8% of average load 0.301268 LDB: TIME 59099.2 LOAD: AVG 0.301268 MAX 0.321809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59099.2 LOAD: AVG 0.301268 MAX 0.321809 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59099.2 LOAD: AVG 0.301268 MAX 0.3192 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59099.2 LDB: =============== DONE WITH MIGRATION ================ 59099.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47764000 702.301 35.4549 -26.0977 35.4549 -254.27 -90.9824 -26.0977 -90.9824 105.275 GPRESSURE: 47764000 655.504 151.26 -25.9188 63.4385 -229.268 -158.096 71.7739 -44.3938 206.874 PRESSAVG: 47764000 -20.0481 -23.0395 -25.1151 -23.0395 6.51055 50.609 -25.1151 50.609 26.2687 GPRESSAVG: 47764000 -18.3353 -23.7992 -25.5209 -23.8288 5.4856 50.6737 -27.8564 49.2087 27.9117 TIMING: 47764000 CPU: 59099.5, 0.00891049/step Wall: 59099.5, 0.00891049/step, 5.53441 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47764000 1855.9635 10342.7424 6787.2133 88.4818 -67729.9120 -659.2129 0.0000 0.0000 21950.6308 -27364.0931 310.1954 -49314.7239 -27192.4184 310.1600 184.4357 211.0366 310115.8177 4.2437 5.0206 PRESSURE: 47764500 -168.738 11.7355 -330.404 11.7355 -502.137 -50.3046 -330.404 -50.3046 372.206 GPRESSURE: 47764500 -182.616 -104.88 -128.566 -200.776 -456.671 -202.704 -237.593 72.982 368.7 PRESSAVG: 47764500 -14.851 99.6125 10.575 99.6125 5.40116 26.24 10.575 26.24 11.9882 GPRESSAVG: 47764500 -14.1308 98.2695 10.3352 97.3387 8.81193 25.321 11.239 25.0231 13.2014 TIMING: 47764500 CPU: 59104, 0.00886592/step Wall: 59104, 0.00886593/step, 5.50549 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47764500 1900.1634 10412.3636 6791.1596 80.6171 -67320.4421 -790.3537 0.0000 0.0000 21964.4295 -26962.0626 310.3904 -48926.4921 -26787.1620 310.2872 -99.5564 -90.1959 310884.9564 0.8461 2.6275 WRITING COORDINATES TO DCD FILE AT STEP 47765000 WRITING COORDINATES TO RESTART FILE AT STEP 47765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47765000 453.309 257.383 -221.195 257.383 -116.931 -120.889 -221.195 -120.889 -230.236 GPRESSURE: 47765000 536.027 360.751 -192.849 374.069 -14.4628 -29.7164 -216.404 -114.491 -308.984 PRESSAVG: 47765000 52.2258 28.8848 -17.1365 28.8848 -61.5825 -14.4131 -17.1365 -14.4131 -6.57062 GPRESSAVG: 47765000 53.177 30.0632 -17.183 29.726 -61.4478 -13.6554 -17.923 -11.7263 -6.85852 TIMING: 47765000 CPU: 59108.5, 0.0090016/step Wall: 59108.5, 0.0090016/step, 5.58849 hours remaining, 3763.128906 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: 47765000 1842.0633 10273.9474 6810.2400 81.4235 -67590.2996 -698.6819 0.0000 0.0000 22072.1874 -27209.1200 311.9132 -49281.3074 -27031.4969 311.3716 35.3806 70.8601 311398.3111 -5.3091 -5.0431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47765000 LDB: ============= START OF LOAD BALANCING ============== 59113.1 LDB: ============== END OF LOAD BALANCING =============== 59113.1 LDB: =============== DONE WITH MIGRATION ================ 59113.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59113.5 LDB: Largest compute 114 load 0.038040 is 12.7% of average load 0.300022 LDB: Average compute 0.011312 is 3.8% of average load 0.300022 LDB: TIME 59113.5 LOAD: AVG 0.300022 MAX 0.327132 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59113.5 LOAD: AVG 0.300022 MAX 0.327132 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59113.5 LOAD: AVG 0.300022 MAX 0.317756 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59113.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59113.5 PRESSURE: 47765500 -200.241 652.957 -106.564 652.957 -137.738 -87.931 -106.564 -87.931 -297.009 GPRESSURE: 47765500 12.3223 687.961 -222.521 801.113 -300.35 -40.419 -193.829 86.9488 -318.558 PRESSAVG: 47765500 16.9258 88.6167 -5.49624 88.6167 -19.9681 -1.65501 -5.49624 -1.65501 2.5266 GPRESSAVG: 47765500 17.4338 90.2835 -6.55574 88.3026 -22.1178 -0.194646 -4.98753 -1.54898 2.11283 TIMING: 47765500 CPU: 59112.9, 0.00894316/step Wall: 59112.9, 0.00894316/step, 5.55097 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47765500 1861.4630 10297.2320 6827.4446 80.6260 -67587.0324 -764.8372 0.0000 0.0000 21942.4967 -27342.6073 310.0805 -49285.1040 -27168.1138 309.3119 -211.6627 -202.1954 311247.0806 -0.1719 -0.8571 PRESSURE: 47766000 -219.533 -76.305 -169.792 -76.305 -258.037 69.1337 -169.792 69.1337 -694.053 GPRESSURE: 47766000 -213.342 -25.8837 -49.8147 -69.0675 -333.609 -67.3689 -17.8847 -74.9794 -600.512 PRESSAVG: 47766000 9.8032 12.7846 -41.0449 12.7846 19.5014 -10.5291 -41.0449 -10.5291 -5.92286 GPRESSAVG: 47766000 7.66692 14.5387 -43.0725 12.6739 18.249 -10.9778 -41.3039 -11.1437 -5.57961 TIMING: 47766000 CPU: 59117.4, 0.00893341/step Wall: 59117.4, 0.0089334/step, 5.54367 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47766000 1863.2040 10385.5777 6840.4915 79.2991 -67418.5016 -958.1279 0.0000 0.0000 21711.4744 -27496.5829 306.8158 -49208.0573 -27323.2381 309.4030 -390.5409 -382.4876 309702.2573 7.7939 6.7788 PRESSURE: 47766500 -235.639 -219.804 -202.985 -219.804 798.052 -114.048 -202.985 -114.048 -314.539 GPRESSURE: 47766500 -203.117 -171.408 -162.552 -209.111 700.337 -81.0831 -440.664 -110.969 -198.013 PRESSAVG: 47766500 -1.16763 -23.2833 -8.91674 -23.2833 38.5639 -47.2522 -8.91674 -47.2522 -10.8913 GPRESSAVG: 47766500 -0.0385906 -23.3392 -10.6156 -22.9074 40.5964 -47.4237 -9.50295 -47.9011 -10.0593 TIMING: 47766500 CPU: 59121.9, 0.00889813/step Wall: 59121.9, 0.00889813/step, 5.52055 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47766500 1870.5562 10236.0612 6898.7473 87.7006 -67716.1086 -657.8441 0.0000 0.0000 22158.0507 -27122.8366 313.1266 -49280.8873 -26947.6587 309.1226 82.6247 99.7361 310900.8274 8.8350 10.1662 LDB: ============= START OF LOAD BALANCING ============== 59127.4 LDB: ============== END OF LOAD BALANCING =============== 59127.4 LDB: =============== DONE WITH MIGRATION ================ 59127.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59127.7 LDB: Largest compute 114 load 0.039316 is 13.1% of average load 0.300865 LDB: Average compute 0.011347 is 3.8% of average load 0.300865 LDB: TIME 59127.7 LOAD: AVG 0.300865 MAX 0.325683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59127.7 LOAD: AVG 0.300865 MAX 0.325683 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59127.7 LOAD: AVG 0.300865 MAX 0.318783 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59127.7 LDB: =============== DONE WITH MIGRATION ================ 59127.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47767000 -517.961 85.7155 369.159 85.7155 -517.233 21.7174 369.159 21.7174 -199.737 GPRESSURE: 47767000 -559.539 21.3952 343.977 -116.956 -411.671 -108.664 94.2465 -60.7779 -224.216 PRESSAVG: 47767000 -49.6814 -29.0851 49.4609 -29.0851 59.1593 -68.355 49.4609 -68.355 34.6812 GPRESSAVG: 47767000 -48.4264 -30.1572 48.9846 -28.1926 60.0891 -67.4344 46.2773 -69.7888 33.4281 TIMING: 47767000 CPU: 59126.3, 0.00891787/step Wall: 59126.3, 0.00891787/step, 5.53156 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47767000 1915.5332 10313.6298 6826.5888 86.9530 -67753.4745 -612.8447 0.0000 0.0000 21941.9154 -27281.6990 310.0723 -49223.6144 -27106.6734 310.6802 -411.6439 -398.4751 310212.6786 14.7197 15.0303 PRESSURE: 47767500 890.201 -184.724 -250.445 -184.724 314.962 -62.0745 -250.445 -62.0745 332.967 GPRESSURE: 47767500 1093.8 -84.3315 -236.647 -151.668 163.284 -91.5801 -43.585 -111.302 367.323 PRESSAVG: 47767500 11.3931 48.2039 32.8655 48.2039 -70.9045 -20.9124 32.8655 -20.9124 -19.048 GPRESSAVG: 47767500 13.7044 49.5836 34.356 48.8222 -71.5578 -20.6115 34.5428 -19.8774 -19.5767 TIMING: 47767500 CPU: 59130.8, 0.00888938/step Wall: 59130.8, 0.00888938/step, 5.51265 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47767500 1812.7289 10308.3907 6897.5846 85.8384 -67942.6944 -417.2875 0.0000 0.0000 21889.7879 -27365.6515 309.3356 -49255.4394 -27197.4508 309.2937 512.7099 541.4697 311534.5147 -26.1865 -25.8100 PRESSURE: 47768000 -190 -116.303 475.576 -116.303 -629.782 -68.0849 475.576 -68.0849 -13.7315 GPRESSURE: 47768000 -65.3367 -18.7584 480.71 -48.5712 -508.303 -56.1681 275.356 -237.364 -267.197 PRESSAVG: 47768000 63.9515 -54.0802 38.9203 -54.0802 -75.7095 -14.2565 38.9203 -14.2565 -5.75804 GPRESSAVG: 47768000 62.3557 -54.0663 40.0194 -55.466 -74.0966 -15.2814 39.5879 -13.3245 -5.35406 TIMING: 47768000 CPU: 59135.2, 0.00892497/step Wall: 59135.2, 0.00892497/step, 5.53348 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47768000 1956.0617 10387.0098 6874.3718 89.5989 -67521.2579 -792.9773 0.0000 0.0000 21830.6825 -27176.5104 308.5004 -49007.1930 -27008.1126 309.7098 -277.8380 -280.2789 312351.8493 -5.8387 -5.6983 PRESSURE: 47768500 -84.2984 125.352 -4.27807 125.352 -461.179 -565.085 -4.27807 -565.085 224.88 GPRESSURE: 47768500 9.42537 123.098 25.3691 -98.6772 -477.712 -633.579 -102.681 -525.945 198.281 PRESSAVG: 47768500 -2.60108 -14.2739 -5.50278 -14.2739 -3.40142 -74.9077 -5.50278 -74.9077 -12.7104 GPRESSAVG: 47768500 -1.76651 -16.3862 -4.50643 -14.0522 -2.6381 -75.3941 -5.11677 -74.3687 -12.3142 TIMING: 47768500 CPU: 59139.7, 0.00895738/step Wall: 59139.7, 0.00895738/step, 5.55233 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47768500 1859.0521 10357.6535 6791.4873 75.0220 -67703.5799 -623.3934 0.0000 0.0000 21887.5473 -27356.2111 309.3040 -49243.7583 -27185.0526 310.4198 -106.8659 -90.0019 312748.8951 -6.2376 -5.5729 LDB: ============= START OF LOAD BALANCING ============== 59141.7 LDB: ============== END OF LOAD BALANCING =============== 59141.7 LDB: =============== DONE WITH MIGRATION ================ 59141.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59142 LDB: Largest compute 121 load 0.040045 is 13.3% of average load 0.300233 LDB: Average compute 0.011316 is 3.8% of average load 0.300233 LDB: TIME 59142 LOAD: AVG 0.300233 MAX 0.329391 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59142 LOAD: AVG 0.300233 MAX 0.329391 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59142 LOAD: AVG 0.300233 MAX 0.317968 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59142 LDB: =============== DONE WITH MIGRATION ================ 59142 Info: useSync: 1 useProxySync: 0 PRESSURE: 47769000 -10.0832 -169.764 -81.3884 -169.764 289.483 -133.084 -81.3884 -133.084 69.1644 GPRESSURE: 47769000 26.1786 -171.646 -21.0477 -162.921 254.834 -99.8749 -41.3832 -161.206 96.9883 PRESSAVG: 47769000 59.2758 -30.4668 18.1368 -30.4668 -41.1206 12.3437 18.1368 12.3437 20.6916 GPRESSAVG: 47769000 58.7227 -28.283 18.6578 -30.6997 -42.7779 13.3373 17.2784 14.3133 21.153 TIMING: 47769000 CPU: 59144.2, 0.0089562/step Wall: 59144.2, 0.0089562/step, 5.55036 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47769000 1828.7891 10362.6609 6789.6649 73.2955 -67679.4032 -670.3497 0.0000 0.0000 21946.5606 -27348.7819 310.1379 -49295.3425 -27179.1744 310.0554 116.1882 126.0003 312791.3741 12.9489 12.3660 PRESSURE: 47769500 -216.366 -372.69 -263.982 -372.69 -532.352 -105.171 -263.982 -105.171 -13.4649 GPRESSURE: 47769500 -157.238 -231.618 -329.562 -204.993 -448.71 7.05874 -163.406 -128.88 -118.251 PRESSAVG: 47769500 -13.9203 -58.4703 10.392 -58.4703 -5.41881 23.0519 10.392 23.0519 -5.73784 GPRESSAVG: 47769500 -13.4052 -58.5607 10.321 -59.377 -5.14444 24.1107 12.0813 22.0049 -4.67449 TIMING: 47769500 CPU: 59148.6, 0.00886303/step Wall: 59148.6, 0.00886303/step, 5.49138 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47769500 1855.8050 10313.0487 6853.3667 83.8571 -67463.3096 -776.8593 0.0000 0.0000 21905.2964 -27228.7949 309.5548 -49134.0913 -27062.0515 309.9099 -254.0610 -241.3993 311948.6230 -8.3590 -7.7414 WRITING COORDINATES TO DCD FILE AT STEP 47770000 WRITING COORDINATES TO RESTART FILE AT STEP 47770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47770000 -55.1009 73.0555 -13.7224 73.0555 -277.652 29.6575 -13.7224 29.6575 136.918 GPRESSURE: 47770000 31.8565 1.83135 -39.7483 -145.114 -216.053 -42.0767 -69.8742 -141.645 5.72064 PRESSAVG: 47770000 48.1525 21.4514 48.9038 21.4514 -7.85619 -15.4039 48.9038 -15.4039 8.21532 GPRESSAVG: 47770000 48.4091 20.5801 49.2203 22.1786 -5.45151 -17.2218 47.3235 -14.2703 8.49246 TIMING: 47770000 CPU: 59153.1, 0.00902274/step Wall: 59153.1, 0.00902274/step, 5.58909 hours remaining, 3763.128906 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: 47770000 1909.9932 10383.3262 6810.9296 81.6299 -67763.2544 -493.3166 0.0000 0.0000 22153.3579 -26917.3341 313.0603 -49070.6919 -26745.1614 310.4339 -65.2783 -59.4920 312450.3238 16.1705 17.1500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47770000 LDB: ============= START OF LOAD BALANCING ============== 59156 LDB: ============== END OF LOAD BALANCING =============== 59156 LDB: =============== DONE WITH MIGRATION ================ 59156 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59156.3 LDB: Largest compute 2540 load 0.040289 is 13.4% of average load 0.300705 LDB: Average compute 0.011324 is 3.8% of average load 0.300705 LDB: TIME 59156.3 LOAD: AVG 0.300705 MAX 0.328025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59156.3 LOAD: AVG 0.300705 MAX 0.328025 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59156.3 LOAD: AVG 0.300705 MAX 0.318621 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59156.3 LDB: =============== DONE WITH MIGRATION ================ 59156.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47770500 582.735 -12.3542 262.919 -12.3542 -291.211 7.68457 262.919 7.68457 573.925 GPRESSURE: 47770500 581.812 -47.4371 140.225 253.579 -309.853 -2.28135 403.577 73.7617 616.023 PRESSAVG: 47770500 123.016 25.2607 -3.02587 25.2607 -88.1313 -9.34373 -3.02587 -9.34373 0.87896 GPRESSAVG: 47770500 121.963 23.6153 -2.07693 26.2983 -89.2433 -10.2355 -1.70713 -6.76726 0.643454 TIMING: 47770500 CPU: 59157.6, 0.00894183/step Wall: 59157.6, 0.00894183/step, 5.53773 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47770500 1906.5005 10459.3799 6782.0069 77.4393 -68015.7524 -353.7857 0.0000 0.0000 21923.1246 -27221.0868 309.8067 -49144.2113 -27056.1751 311.8004 288.4830 295.9938 311414.0802 11.9213 11.1211 PRESSURE: 47771000 69.9158 105.158 -161.278 105.158 170.549 85.0518 -161.278 85.0518 58.9146 GPRESSURE: 47771000 142.021 -51.5905 -88.6136 99.0415 180.409 178.271 10.1675 -21.0972 33.482 PRESSAVG: 47771000 52.3287 -8.90789 -1.85581 -8.90789 4.94379 17.185 -1.85581 17.185 -23.4723 GPRESSAVG: 47771000 50.0304 -8.20716 -3.0921 -11.3235 3.47517 18.4273 -1.4692 16.1911 -23.5055 TIMING: 47771000 CPU: 59162.1, 0.00895928/step Wall: 59162.1, 0.00895928/step, 5.54729 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47771000 1831.0284 10380.3565 6816.4946 77.8516 -67986.1497 -442.9357 0.0000 0.0000 22124.9432 -27198.4111 312.6587 -49323.3542 -27021.0474 310.3409 99.7931 118.6372 311305.5826 11.2668 10.0000 PRESSURE: 47771500 219.206 -156.687 142.728 -156.687 -70.284 372.361 142.728 372.361 68.3643 GPRESSURE: 47771500 245.602 -364.83 67.6401 -143.1 -120.262 445.353 291.661 196.42 150.337 PRESSAVG: 47771500 0.570626 14.6437 6.07236 14.6437 -1.00238 -8.01894 6.07236 -8.01894 9.65435 GPRESSAVG: 47771500 1.17342 13.2395 7.40458 15.6779 -1.73172 -8.17279 5.8238 -7.48823 10.1857 TIMING: 47771500 CPU: 59166.5, 0.00889009/step Wall: 59166.5, 0.00889009/step, 5.50321 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47771500 1849.1256 10312.3044 6799.4484 94.5325 -67634.7831 -741.2063 0.0000 0.0000 21869.1136 -27451.4648 309.0435 -49320.5785 -27280.3975 310.1429 72.4288 91.8922 311314.8546 3.0742 3.2091 LDB: ============= START OF LOAD BALANCING ============== 59170.3 LDB: ============== END OF LOAD BALANCING =============== 59170.3 LDB: =============== DONE WITH MIGRATION ================ 59170.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59170.6 LDB: Largest compute 110 load 0.037982 is 12.7% of average load 0.299824 LDB: Average compute 0.011320 is 3.8% of average load 0.299824 LDB: TIME 59170.6 LOAD: AVG 0.299824 MAX 0.331586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59170.6 LOAD: AVG 0.299824 MAX 0.331586 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59170.6 LOAD: AVG 0.299824 MAX 0.317683 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59170.6 LDB: =============== DONE WITH MIGRATION ================ 59170.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47772000 385.345 -50.3674 66.4121 -50.3674 87.0232 336.21 66.4121 336.21 43.1856 GPRESSURE: 47772000 443.347 -86.5686 166.236 19.5838 197.608 360.527 208.556 228.607 -16.3381 PRESSAVG: 47772000 12.1633 -54.355 44.3386 -54.355 -17.4176 -4.37483 44.3386 -4.37483 -11.934 GPRESSAVG: 47772000 12.6619 -54.1936 44.3113 -54.5348 -17.4067 -4.64259 44.2079 -3.98083 -13.2254 TIMING: 47772000 CPU: 59171, 0.00891456/step Wall: 59171, 0.00891456/step, 5.51712 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47772000 1862.7057 10451.5534 6830.9182 77.4380 -67924.9403 -511.9228 0.0000 0.0000 21804.8971 -27409.3506 308.1360 -49214.2478 -27240.7437 308.5706 171.8513 208.2058 310904.1269 -5.7294 -5.9900 PRESSURE: 47772500 359.327 220.105 206.367 220.105 188.813 -164.535 206.367 -164.535 383.967 GPRESSURE: 47772500 356.431 360.087 328.617 66.2572 358.826 -60.1169 103.688 -62.1963 307.545 PRESSAVG: 47772500 20.5304 17.1447 9.00197 17.1447 -56.5984 -9.41839 9.00197 -9.41839 13.0356 GPRESSAVG: 47772500 21.3702 16.7495 8.69893 16.8854 -55.6128 -10.5807 9.82065 -8.50401 12.5847 TIMING: 47772500 CPU: 59175.4, 0.00889557/step Wall: 59175.4, 0.00889557/step, 5.50413 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47772500 1898.7442 10349.4683 6834.6739 79.5459 -67874.5929 -556.6642 0.0000 0.0000 21816.0638 -27452.7611 308.2938 -49268.8249 -27286.1661 309.1470 310.7026 340.9338 311541.7994 -7.6775 -7.2193 PRESSURE: 47773000 13.8557 -60.6763 -323.271 -60.6763 25.5298 70.5948 -323.271 70.5948 426.579 GPRESSURE: 47773000 132.064 -292.54 -412.874 -73.8241 -141.393 17.483 -214.018 -11.4527 433.595 PRESSAVG: 47773000 -50.0724 20.8117 21.1813 20.8117 13.6232 22.1107 21.1813 22.1107 0.902465 GPRESSAVG: 47773000 -47.604 21.9223 22.4226 23.1413 11.0524 21.6435 24.7146 20.4051 1.92815 TIMING: 47773000 CPU: 59179.9, 0.0089072/step Wall: 59179.9, 0.0089072/step, 5.51009 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47773000 1865.7252 10298.2427 6850.5234 76.7790 -68067.1877 -519.6746 0.0000 0.0000 21780.4730 -27715.1190 307.7909 -49495.5920 -27548.2979 308.8850 155.3215 141.4220 310106.2637 -11.8489 -11.5411 LDB: ============= START OF LOAD BALANCING ============== 59184.5 LDB: ============== END OF LOAD BALANCING =============== 59184.5 LDB: =============== DONE WITH MIGRATION ================ 59184.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59184.9 LDB: Largest compute 121 load 0.040211 is 13.3% of average load 0.301583 LDB: Average compute 0.011402 is 3.8% of average load 0.301583 LDB: TIME 59184.9 LOAD: AVG 0.301583 MAX 0.324058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59184.9 LOAD: AVG 0.301583 MAX 0.324058 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59184.9 LOAD: AVG 0.301583 MAX 0.318636 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59184.9 LDB: =============== DONE WITH MIGRATION ================ 59184.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47773500 -129.161 -189.462 -184.443 -189.462 21.2736 -131.997 -184.443 -131.997 -137.169 GPRESSURE: 47773500 -106.597 -238.406 -157.209 -182.41 239.632 0.466787 -3.53446 -64.8404 -213.94 PRESSAVG: 47773500 35.4294 -24.9678 60.7595 -24.9678 -13.4093 -53.1654 60.7595 -53.1654 -21.1667 GPRESSAVG: 47773500 34.6795 -25.9932 64.2411 -26.4572 -12.1304 -51.7262 59.7499 -49.4489 -20.4475 TIMING: 47773500 CPU: 59184.4, 0.0089424/step Wall: 59184.4, 0.0089424/step, 5.53063 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47773500 1885.5870 10330.1648 6782.9897 78.0982 -68040.4755 -614.2743 0.0000 0.0000 21996.7862 -27581.1238 310.8477 -49577.9100 -27407.4976 308.7836 -81.6857 -26.9684 310468.8540 0.2845 0.7005 PRESSURE: 47774000 -40.6352 291.132 -183.526 291.132 -307.465 109.818 -183.526 109.818 -103.213 GPRESSURE: 47774000 -321.439 229.089 -335.381 303.348 -142.219 4.73037 84.8224 -3.54297 106.911 PRESSAVG: 47774000 57.5002 13.534 20.0984 13.534 -4.89929 23.5309 20.0984 23.5309 14.4029 GPRESSAVG: 47774000 56.2361 14.2098 19.0368 11.8757 -2.8037 22.5819 18.8985 23.1649 15.0513 TIMING: 47774000 CPU: 59188.8, 0.00891993/step Wall: 59188.8, 0.00891993/step, 5.51549 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47774000 1903.0702 10354.8154 6780.8245 82.1816 -67783.7697 -653.8803 0.0000 0.0000 21995.8263 -27320.9319 310.8341 -49316.7582 -27145.7946 310.3571 -150.4378 -118.9156 309557.8350 22.3346 22.8279 PRESSURE: 47774500 -20.4962 -46.5277 -353.073 -46.5277 -490.74 -178.973 -353.073 -178.973 350.858 GPRESSURE: 47774500 145.241 -95.7031 -387.063 18.681 -420.558 9.00095 -87.5097 -254.488 205.057 PRESSAVG: 47774500 13.5248 5.22083 -29.1042 5.22083 40.0662 36.2652 -29.1042 36.2652 -7.07541 GPRESSAVG: 47774500 13.6606 2.64026 -27.5243 3.06358 40.7101 35.5443 -30.9718 34.1249 -8.27272 TIMING: 47774500 CPU: 59193.3, 0.00890486/step Wall: 59193.3, 0.00890486/step, 5.50493 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47774500 1851.7455 10346.0008 6828.3228 95.1360 -67790.0907 -590.5600 0.0000 0.0000 21757.3352 -27502.1104 307.4639 -49259.4457 -27331.9106 309.4574 -53.4596 -23.4200 310580.6442 15.5052 15.3660 LDB: ============= START OF LOAD BALANCING ============== 59198.8 LDB: ============== END OF LOAD BALANCING =============== 59198.8 LDB: =============== DONE WITH MIGRATION ================ 59198.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59199.1 LDB: Largest compute 110 load 0.038575 is 12.8% of average load 0.300991 LDB: Average compute 0.011385 is 3.8% of average load 0.300991 LDB: TIME 59199.1 LOAD: AVG 0.300991 MAX 0.333353 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59199.1 LOAD: AVG 0.300991 MAX 0.333353 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59199.1 LOAD: AVG 0.300991 MAX 0.31817 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59199.1 LDB: =============== DONE WITH MIGRATION ================ 59199.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47775000 WRITING COORDINATES TO RESTART FILE AT STEP 47775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47775000 -286.271 -54.3919 -166.092 -54.3919 -366.367 64.0541 -166.092 64.0541 427.888 GPRESSURE: 47775000 -110.634 -18.4533 -63.3376 -95.7063 -353.519 65.8233 -325.155 -18.1788 301.469 PRESSAVG: 47775000 -5.15859 -34.3235 -40.5814 -34.3235 -10.6529 -9.69829 -40.5814 -9.69829 7.89493 GPRESSAVG: 47775000 -4.69984 -31.7066 -39.382 -35.2617 -13.455 -9.97191 -39.8044 -6.22263 6.79785 TIMING: 47775000 CPU: 59197.8, 0.00897828/step Wall: 59197.8, 0.00897828/step, 5.54908 hours remaining, 3763.128906 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: 47775000 1860.8066 10285.5934 6763.7901 83.6445 -67911.2740 -630.4420 0.0000 0.0000 21928.1145 -27619.7668 309.8773 -49547.8814 -27447.3207 309.5072 -74.9167 -54.2279 309684.5971 -2.6389 -3.7857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47775000 PRESSURE: 47775500 432.241 -299.708 116.272 -299.708 -4.28337 -87.0009 116.272 -87.0009 375.642 GPRESSURE: 47775500 410.199 -318.704 239.784 -276.641 47.6482 -174.139 30.8686 -128.995 435.846 PRESSAVG: 47775500 68.0352 -1.70775 -33.9058 -1.70775 -18.3871 51.9777 -33.9058 51.9777 19.2167 GPRESSAVG: 47775500 67.7574 -4.0598 -32.5606 -1.90334 -17.1685 51.2265 -35.3123 51.0507 19.4994 TIMING: 47775500 CPU: 59202.2, 0.00888504/step Wall: 59202.2, 0.00888504/step, 5.49021 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47775500 1810.7991 10286.7644 6827.0427 70.5621 -67953.9402 -451.2664 0.0000 0.0000 21888.5811 -27521.4571 309.3186 -49410.0382 -27351.6301 308.7645 267.8668 297.8978 309684.5730 22.9549 23.3627 PRESSURE: 47776000 776.618 -74.9258 483.999 -74.9258 385.636 -97.3585 483.999 -97.3585 -89.8537 GPRESSURE: 47776000 845.238 -107.249 426.871 -383.127 352.521 -132.486 323.183 80.1304 -86.1361 PRESSAVG: 47776000 9.9653 -3.50713 -27.2617 -3.50713 28.1943 51.0323 -27.2617 51.0323 -6.91889 GPRESSAVG: 47776000 10.0533 -3.81512 -28.234 -3.90872 28.8278 51.7192 -27.1961 50.5389 -7.26709 TIMING: 47776000 CPU: 59206.6, 0.00885698/step Wall: 59206.6, 0.00885698/step, 5.47164 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47776000 1900.9608 10439.4946 6805.0706 80.1319 -68118.7403 -431.5628 0.0000 0.0000 21936.3406 -27388.3045 309.9935 -49324.6452 -27217.0473 309.4977 357.4668 370.5409 310816.0427 10.4136 10.5380 PRESSURE: 47776500 43.4775 133.036 65.8754 133.036 -269.059 -171.69 65.8754 -171.69 -416.876 GPRESSURE: 47776500 158.834 188.533 144.922 4.5136 -253.014 -130.035 -257.377 -9.08082 -483.92 PRESSAVG: 47776500 81.7496 -36.766 13.6233 -36.766 -54.3865 62.5719 13.6233 62.5719 -26.2299 GPRESSAVG: 47776500 82.5241 -36.196 14.5929 -38.4671 -56.3671 64.7269 14.5541 63.2575 -24.5271 TIMING: 47776500 CPU: 59211.1, 0.00888008/step Wall: 59211.1, 0.00888008/step, 5.48468 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47776500 1918.5753 10308.4394 6760.7644 73.9316 -67829.6653 -344.9552 0.0000 0.0000 21923.8852 -27189.0246 309.8175 -49112.9098 -27021.1864 310.8709 -214.1524 -192.6998 313404.4645 0.3778 0.5433 LDB: ============= START OF LOAD BALANCING ============== 59213 LDB: ============== END OF LOAD BALANCING =============== 59213 LDB: =============== DONE WITH MIGRATION ================ 59213 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59213.4 LDB: Largest compute 110 load 0.038351 is 12.8% of average load 0.299444 LDB: Average compute 0.011303 is 3.8% of average load 0.299444 LDB: TIME 59213.4 LOAD: AVG 0.299444 MAX 0.320471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59213.4 LOAD: AVG 0.299444 MAX 0.320471 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59213.4 LOAD: AVG 0.299444 MAX 0.315581 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59213.4 LDB: =============== DONE WITH MIGRATION ================ 59213.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47777000 113.993 361.231 559.776 361.231 -24.2094 -250.913 559.776 -250.913 -373.495 GPRESSURE: 47777000 12.479 316.161 496.5 299.705 135.238 -192.807 560.783 -125.457 -394.739 PRESSAVG: 47777000 61.914 24.6665 38.921 24.6665 -69.4766 19.415 38.921 19.415 8.33309 GPRESSAVG: 47777000 60.5668 24.0943 38.4298 28.1342 -69.873 18.7579 39.8471 19.7261 6.32895 TIMING: 47777000 CPU: 59215.5, 0.00886344/step Wall: 59215.5, 0.00886344/step, 5.47317 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47777000 1832.1809 10465.6381 6784.1864 74.6412 -67884.1920 -600.7264 0.0000 0.0000 21912.3919 -27415.8800 309.6551 -49328.2718 -27243.1463 309.4822 -94.5703 -82.3408 311647.5413 0.2568 -0.9924 PRESSURE: 47777500 -363.292 73.2168 169.613 73.2168 -590.839 259.988 169.613 259.988 265.261 GPRESSURE: 47777500 -283.55 27.1688 188.115 185.335 -459.293 285.632 116.521 207.402 86.7355 PRESSAVG: 47777500 48.8126 -0.740863 6.24722 -0.740863 -68.8612 56.2118 6.24722 56.2118 5.34767 GPRESSAVG: 47777500 48.0186 -0.0664729 5.69889 1.1389 -68.5922 55.7362 6.26363 54.6175 3.48287 TIMING: 47777500 CPU: 59219.9, 0.00886567/step Wall: 59219.9, 0.00886567/step, 5.47332 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47777500 1914.1434 10365.7402 6796.1419 87.0056 -67585.5271 -635.5411 0.0000 0.0000 21759.0810 -27298.9561 307.4886 -49058.0371 -27129.2368 309.4565 -229.6232 -218.7025 311040.4079 -4.9003 -5.6969 PRESSURE: 47778000 155.349 -64.9476 -538.465 -64.9475 267.477 -63.6781 -538.465 -63.6781 -365.108 GPRESSURE: 47778000 129.841 79.2925 -534.75 -158.029 299.462 27.43 -408.641 -286.808 -271.61 PRESSAVG: 47778000 71.6906 -2.38668 -43.107 -2.38668 -55.9364 -26.1618 -43.107 -26.1618 20.1362 GPRESSAVG: 47778000 73.6624 -1.10514 -42.2533 -2.11539 -56.3895 -23.4162 -42.7679 -27.848 19.9464 TIMING: 47778000 CPU: 59224.4, 0.0089104/step Wall: 59224.4, 0.00891041/step, 5.4997 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47778000 1826.3685 10358.6413 6735.8625 73.5331 -67804.1177 -611.1630 0.0000 0.0000 21930.3735 -27490.5019 309.9092 -49420.8755 -27320.9090 309.8060 19.2393 52.5644 310987.1087 11.9634 12.4064 LDB: ============= START OF LOAD BALANCING ============== 59227.2 LDB: ============== END OF LOAD BALANCING =============== 59227.2 LDB: =============== DONE WITH MIGRATION ================ 59227.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59227.6 LDB: Largest compute 114 load 0.038087 is 12.6% of average load 0.301318 LDB: Average compute 0.011356 is 3.8% of average load 0.301318 LDB: TIME 59227.6 LOAD: AVG 0.301318 MAX 0.321448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59227.6 LOAD: AVG 0.301318 MAX 0.321448 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59227.6 LOAD: AVG 0.301318 MAX 0.316885 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59227.6 LDB: =============== DONE WITH MIGRATION ================ 59227.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47778500 -394.086 97.5908 345.248 97.5908 -108.024 -96.2346 345.248 -96.2346 326.551 GPRESSURE: 47778500 -317.907 -64.9341 329.14 19.913 -155.275 -102.835 416.023 -295.677 335.426 PRESSAVG: 47778500 79.8441 -17.2495 11.3644 -17.2495 -10.8712 -16.986 11.3644 -16.986 29.9084 GPRESSAVG: 47778500 79.5663 -17.5324 11.0071 -19.3875 -12.2244 -19.357 12.0922 -14.3397 29.6664 TIMING: 47778500 CPU: 59228.8, 0.0088975/step Wall: 59228.8, 0.0088975/step, 5.4905 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47778500 1860.1913 10392.2045 6820.2338 77.3914 -67865.1307 -705.2527 0.0000 0.0000 21976.5389 -27443.8234 310.5616 -49420.3623 -27267.3462 310.1458 -58.5195 -45.9183 310276.4042 32.9604 32.3361 PRESSURE: 47779000 -235.597 -389.742 317.035 -389.742 52.4613 -156.221 317.035 -156.221 177.604 GPRESSURE: 47779000 -223.078 -259.674 355.848 -228.806 205.351 -162.128 294.462 -170.029 22.2878 PRESSAVG: 47779000 -11.5392 16.4621 16.8527 16.4621 18.1872 -66.8846 16.8527 -66.8846 10.7815 GPRESSAVG: 47779000 -14.3087 15.3329 17.0162 15.9441 19.1885 -66.8423 15.1669 -62.8981 9.50032 TIMING: 47779000 CPU: 59233.3, 0.00898421/step Wall: 59233.3, 0.00898421/step, 5.54276 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47779000 1820.7240 10287.4677 6785.0025 79.6679 -67659.5700 -737.3429 0.0000 0.0000 22016.9688 -27407.0819 311.1329 -49424.0507 -27230.7370 310.4418 -1.8439 1.5202 310884.8288 5.8098 4.7934 PRESSURE: 47779500 -31.2755 113.005 -191.545 113.005 541.981 313.442 -191.545 313.442 444.244 GPRESSURE: 47779500 207.493 226.534 -195.698 86.3055 409.485 321.089 -38.595 209.075 423.498 PRESSAVG: 47779500 18.9928 -30.2538 -46.269 -30.2538 18.9294 29.2656 -46.269 29.2656 -16.418 GPRESSAVG: 47779500 19.1216 -29.0423 -46.4989 -31.3452 17.2034 29.3878 -44.8722 28.4534 -16.1226 TIMING: 47779500 CPU: 59237.8, 0.00888353/step Wall: 59237.8, 0.00888353/step, 5.47941 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47779500 1867.1322 10257.7804 6787.2291 81.2686 -67877.8348 -602.8087 0.0000 0.0000 22004.6572 -27482.5760 310.9589 -49487.2332 -27310.2581 309.2823 318.3166 346.8253 310730.6078 7.1681 6.7341 LDB: ============= START OF LOAD BALANCING ============== 59241.5 LDB: ============== END OF LOAD BALANCING =============== 59241.5 LDB: =============== DONE WITH MIGRATION ================ 59241.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59241.9 LDB: Largest compute 280 load 0.039531 is 13.1% of average load 0.301072 LDB: Average compute 0.011344 is 3.8% of average load 0.301072 LDB: TIME 59241.9 LOAD: AVG 0.301072 MAX 0.322431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59241.9 LOAD: AVG 0.301072 MAX 0.322431 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59241.9 LOAD: AVG 0.301072 MAX 0.318675 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59241.9 LDB: =============== DONE WITH MIGRATION ================ 59241.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47780000 WRITING COORDINATES TO RESTART FILE AT STEP 47780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47780000 -127.893 -406.316 -99.6364 -406.316 -446.64 -37.6216 -99.6364 -37.6216 854.179 GPRESSURE: 47780000 45.1331 -216.647 -76.4814 -206.295 -406.941 86.1914 -420.54 -23.5896 756.418 PRESSAVG: 47780000 -9.39519 -4.12256 -10.6285 -4.12256 26.2559 30.8737 -10.6285 30.8737 20.5431 GPRESSAVG: 47780000 -10.1799 -3.28166 -10.1895 -2.72338 26.0672 31.6211 -12.2909 30.4346 19.0882 TIMING: 47780000 CPU: 59242.2, 0.00895952/step Wall: 59242.2, 0.00895952/step, 5.52504 hours remaining, 3763.128906 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: 47780000 1844.6478 10462.0735 6841.3687 89.0103 -67734.2406 -713.9718 0.0000 0.0000 21898.6964 -27312.4156 309.4615 -49211.1120 -27137.6205 309.3587 93.2154 131.5368 311663.1502 12.4679 11.6585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47780000 PRESSURE: 47780500 -179.908 -422.645 179.105 -422.645 245.453 -152.425 179.105 -152.425 -319.401 GPRESSURE: 47780500 -35.9082 -480.41 156.57 -254.929 258.662 -98.7917 57.0173 -38.385 -419.59 PRESSAVG: 47780500 43.6517 -22.9296 -49.9268 -22.9296 -23.458 -13.8782 -49.9268 -13.8782 35.3251 GPRESSAVG: 47780500 44.7038 -23.0317 -52.9311 -20.1776 -23.8044 -14.3135 -48.5417 -13.1388 33.9175 TIMING: 47780500 CPU: 59246.7, 0.00896654/step Wall: 59246.7, 0.00896653/step, 5.52812 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47780500 1887.5579 10440.6220 6828.4344 92.8587 -67923.3588 -562.1566 0.0000 0.0000 21851.0608 -27384.9817 308.7884 -49236.0425 -27218.6811 309.4073 -84.6189 -65.6121 312461.1901 18.5063 18.2723 PRESSURE: 47781000 -671.547 230.895 485.6 230.895 -607.097 87.1304 485.6 87.1304 -389.404 GPRESSURE: 47781000 -693.108 239.663 405.592 337.374 -557.333 54.7592 505.295 169.838 -339.828 PRESSAVG: 47781000 27.1431 2.19614 11.026 2.19614 -2.54985 -17.8647 11.026 -17.8647 -28.6369 GPRESSAVG: 47781000 26.0348 2.83441 11.3238 0.616272 -1.60798 -18.3397 9.8777 -17.9792 -27.769 TIMING: 47781000 CPU: 59251.2, 0.00888595/step Wall: 59251.2, 0.00888596/step, 5.47721 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47781000 1839.7124 10316.2090 6810.7483 110.9852 -67703.8402 -719.3109 0.0000 0.0000 21818.4124 -27527.0838 308.3270 -49345.4961 -27356.1452 309.7645 -556.0160 -530.0896 311375.8417 -1.3479 -1.1141 LDB: ============= START OF LOAD BALANCING ============== 59255.8 LDB: ============== END OF LOAD BALANCING =============== 59255.8 LDB: =============== DONE WITH MIGRATION ================ 59255.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59256.2 LDB: Largest compute 121 load 0.040076 is 13.3% of average load 0.301756 LDB: Average compute 0.011373 is 3.8% of average load 0.301756 LDB: TIME 59256.2 LOAD: AVG 0.301756 MAX 0.329439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59256.2 LOAD: AVG 0.301756 MAX 0.329439 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59256.2 LOAD: AVG 0.301756 MAX 0.319841 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59256.2 LDB: =============== DONE WITH MIGRATION ================ 59256.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47781500 325.903 310.726 360.183 310.726 -35.0442 22.2014 360.183 22.2014 -26.1782 GPRESSURE: 47781500 132.66 203.451 417.974 176.795 78.3852 -133.546 120.306 61.3394 75.3371 PRESSAVG: 47781500 10.0253 40.1479 15.9503 40.1479 44.2751 -26.6864 15.9503 -26.6864 5.02451 GPRESSAVG: 47781500 12.2066 40.8046 15.4444 38.9751 44.6475 -27.9932 14.8148 -22.9395 3.95689 TIMING: 47781500 CPU: 59255.7, 0.00904627/step Wall: 59255.7, 0.00904627/step, 5.57476 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47781500 1846.0686 10349.1602 6724.8446 84.9699 -67853.0822 -534.6628 0.0000 0.0000 22234.1080 -27148.5938 314.2014 -49382.7017 -26969.7864 310.5715 88.2268 95.4609 310338.9989 19.7750 20.2703 PRESSURE: 47782000 -196.452 -69.7299 -472.442 -69.7299 -427.061 -55.4843 -472.442 -55.4843 -299.058 GPRESSURE: 47782000 -206.509 -46.5658 -535.839 26.9978 -153.36 199.498 -464.781 -60.2597 -534.517 PRESSAVG: 47782000 26.0328 87.2972 4.69368 87.2972 -63.175 17.2622 4.69368 17.2622 19.8632 GPRESSAVG: 47782000 25.5122 86.1319 4.81226 88.674 -62.7747 17.8283 3.57507 17.7087 19.7792 TIMING: 47782000 CPU: 59260.1, 0.00886291/step Wall: 59260.1, 0.00886291/step, 5.46053 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47782000 1892.2544 10442.8371 6766.2732 83.9615 -67759.1663 -545.7451 0.0000 0.0000 21902.3093 -27217.2759 309.5126 -49119.5852 -27043.9144 311.2816 -307.5236 -298.1287 311450.2768 -5.7597 -5.8277 PRESSURE: 47782500 -22.7362 -62.6615 678.178 -62.6615 -69.6771 -26.1079 678.178 -26.1079 -69.6194 GPRESSURE: 47782500 60.3358 47.4298 599.359 -103.884 -16.8954 -119.739 468.851 -58.855 -131.084 PRESSAVG: 47782500 20.5621 28.0672 -27.8907 28.0672 -26.8717 32.9218 -27.8907 32.9218 -9.2657 GPRESSAVG: 47782500 19.1399 27.7437 -27.8854 28.0515 -26.9869 32.2074 -27.1494 32.1039 -7.30136 TIMING: 47782500 CPU: 59264.6, 0.00887948/step Wall: 59264.6, 0.00887948/step, 5.46952 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47782500 1910.4414 10328.1813 6727.2511 85.7545 -67926.2370 -625.0218 0.0000 0.0000 21828.0387 -27671.5917 308.4630 -49499.6304 -27499.3729 310.0821 -54.0109 -29.2145 309501.6487 -5.1918 -5.0495 LDB: ============= START OF LOAD BALANCING ============== 59270.1 LDB: ============== END OF LOAD BALANCING =============== 59270.1 LDB: =============== DONE WITH MIGRATION ================ 59270.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59270.4 LDB: Largest compute 121 load 0.038752 is 12.8% of average load 0.301775 LDB: Average compute 0.011407 is 3.8% of average load 0.301775 LDB: TIME 59270.4 LOAD: AVG 0.301775 MAX 0.326036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59270.4 LOAD: AVG 0.301775 MAX 0.326036 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59270.4 LOAD: AVG 0.301775 MAX 0.319734 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59270.5 LDB: =============== DONE WITH MIGRATION ================ 59270.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47783000 365.476 145.751 96.9488 145.751 -17.9833 -226.69 96.9488 -226.69 -107.471 GPRESSURE: 47783000 354.528 46.6102 -37.4696 101.494 140.356 -272.092 30.7867 -174.054 -189.365 PRESSAVG: 47783000 -56.6362 25.6558 50.3259 25.6558 9.18258 7.42781 50.3259 7.42781 16.9378 GPRESSAVG: 47783000 -55.1787 27.3901 51.9806 25.036 10.4248 6.91831 50.7635 8.95497 15.1683 TIMING: 47783000 CPU: 59269, 0.00895209/step Wall: 59269, 0.00895209/step, 5.51299 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47783000 1866.5888 10485.3089 6755.1819 80.7364 -67766.6480 -652.8471 0.0000 0.0000 21887.7646 -27343.9144 309.3071 -49231.6791 -27170.0217 309.6569 80.0072 101.8399 310805.9514 -10.1719 -9.8619 PRESSURE: 47783500 601.93 114.168 -187.573 114.168 -249.772 -215.067 -187.573 -215.067 501.05 GPRESSURE: 47783500 578.192 115.173 -187.235 267.886 -167.803 -393.072 -598.424 73.4157 518.491 PRESSAVG: 47783500 -80.472 -22.4132 -71.129 -22.4132 34.1497 -16.7998 -71.129 -16.7998 -13.3569 GPRESSAVG: 47783500 -80.1093 -23.2151 -70.0216 -21.3739 33.2766 -16.7737 -69.7226 -18.4558 -12.7763 TIMING: 47783500 CPU: 59273.5, 0.00889228/step Wall: 59273.5, 0.00889228/step, 5.47493 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47783500 1910.4443 10355.5214 6812.2627 83.5127 -67678.9132 -705.3161 0.0000 0.0000 21978.3145 -27244.1739 310.5867 -49222.4883 -27064.1497 310.5416 284.4029 309.6265 309502.1118 -19.8931 -19.8697 PRESSURE: 47784000 301.909 -14.3391 160.508 -14.3391 -279.132 -40.2459 160.508 -40.2459 -475.768 GPRESSURE: 47784000 215.248 157.325 215.291 -205.948 -158.719 109.023 92.7633 13.2881 -466.067 PRESSAVG: 47784000 -35.0771 -14.029 29.6287 -14.029 53.5673 23.0556 29.6287 23.0556 -5.27844 GPRESSAVG: 47784000 -34.6812 -13.0261 28.5246 -14.8461 56.2912 23.0675 27.3671 24.9575 -6.9757 TIMING: 47784000 CPU: 59277.9, 0.00888783/step Wall: 59277.9, 0.00888783/step, 5.47095 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47784000 1897.7434 10343.4947 6813.3591 74.7588 -67604.6758 -777.0461 0.0000 0.0000 21912.5188 -27339.8471 309.6569 -49252.3659 -27171.7127 310.4438 -150.9969 -136.5124 309683.3626 4.4039 4.8781 PRESSURE: 47784500 -275.085 241.45 -275.192 241.45 150.213 59.4663 -275.192 59.4663 -188.771 GPRESSURE: 47784500 -288.847 191.274 -201.49 228.593 122.938 171.155 -54.6729 119.826 -161.665 PRESSAVG: 47784500 2.4589 70.4017 66.5034 70.4017 -28.9973 34.2708 66.5034 34.2708 28.8867 GPRESSAVG: 47784500 1.49625 70.1573 67.3523 70.3426 -28.158 33.4805 68.0352 35.3961 30.3599 TIMING: 47784500 CPU: 59282.4, 0.00887495/step Wall: 59282.4, 0.00887495/step, 5.46179 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47784500 1869.9221 10398.1316 6798.1326 70.0712 -67435.9668 -887.5149 0.0000 0.0000 22014.2827 -27172.9415 311.0949 -49187.2241 -27000.6007 310.7162 -104.5475 -109.1914 311032.9305 0.7828 1.2327 LDB: ============= START OF LOAD BALANCING ============== 59284.3 LDB: ============== END OF LOAD BALANCING =============== 59284.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59284.3 LDB: ============= START OF LOAD BALANCING ============== 59284.7 LDB: Largest compute 121 load 0.037484 is 12.5% of average load 0.300643 LDB: Average compute 0.011337 is 3.8% of average load 0.300643 LDB: TIME 59284.7 LOAD: AVG 0.300643 MAX 0.322594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59284.7 LOAD: AVG 0.300643 MAX 0.322594 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59284.7 LOAD: AVG 0.300643 MAX 0.317777 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59284.7 LDB: =============== DONE WITH MIGRATION ================ 59284.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47785000 WRITING COORDINATES TO RESTART FILE AT STEP 47785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47785000 243.45 -46.4757 286.117 -46.4757 -92.2293 293.896 286.117 293.896 423.752 GPRESSURE: 47785000 139.883 -90.3992 251.369 29.1953 21.4567 358.466 205.097 321.267 477.951 PRESSAVG: 47785000 40.2479 33.0154 -47.8414 33.0154 -27.4069 51.4945 -47.8414 51.4945 -9.81412 GPRESSAVG: 47785000 39.7512 33.3814 -47.0263 33.4753 -28.4182 51.6364 -49.283 52.5194 -9.13289 TIMING: 47785000 CPU: 59286.9, 0.00896749/step Wall: 59286.9, 0.00896749/step, 5.5175 hours remaining, 3763.128906 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: 47785000 1845.8751 10502.3273 6796.7760 90.7014 -68014.9355 -504.9059 0.0000 0.0000 21856.5694 -27427.5924 308.8662 -49284.1618 -27256.7942 311.4010 191.6577 213.0969 310100.4788 1.0089 0.7334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47785000 PRESSURE: 47785500 606.767 -169.281 -394.173 -169.281 -317.628 257.441 -394.173 257.441 411.065 GPRESSURE: 47785500 524.119 -53.9447 -421.133 80.1791 -23.7284 135.721 -347.503 211.151 250.221 PRESSAVG: 47785500 34.9193 -13.6201 -14.6459 -13.6201 -3.01382 19.3351 -14.6459 19.3351 12.0919 GPRESSAVG: 47785500 35.9309 -13.7392 -17.9074 -13.5435 -3.47095 19.3319 -12.5715 21.1268 11.9544 TIMING: 47785500 CPU: 59291.3, 0.00890983/step Wall: 59291.3, 0.00890983/step, 5.48078 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47785500 1889.0847 10229.1954 6775.7222 80.9730 -67945.9015 -562.8475 0.0000 0.0000 22015.4158 -27518.3580 311.1110 -49533.7738 -27340.6058 309.2519 233.4010 250.2040 309984.0579 14.6658 14.8048 PRESSURE: 47786000 369.408 68.445 282.619 68.445 -50.3493 197.548 282.619 197.548 -313.418 GPRESSURE: 47786000 390.827 132.5 188.295 -12.986 -107.719 243.162 310.488 305.552 -246.125 PRESSAVG: 47786000 30.9056 -17.8425 -26.0105 -17.8425 14.4382 -4.1218 -26.0105 -4.1218 11.6534 GPRESSAVG: 47786000 29.8201 -19.5722 -25.0046 -19.5605 15.6584 -3.7452 -26.3302 -4.33865 11.0971 TIMING: 47786000 CPU: 59295.7, 0.0088387/step Wall: 59295.7, 0.0088387/step, 5.4358 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47786000 1886.3537 10379.1075 6786.9328 85.4346 -67699.9616 -639.6780 0.0000 0.0000 22094.2559 -27107.5551 312.2251 -49201.8110 -26935.5368 310.8857 1.8801 12.3278 311379.0668 18.9991 18.8585 LDB: ============= START OF LOAD BALANCING ============== 59298.6 LDB: ============== END OF LOAD BALANCING =============== 59298.6 LDB: =============== DONE WITH MIGRATION ================ 59298.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59298.9 LDB: Largest compute 2566 load 0.039939 is 13.3% of average load 0.301314 LDB: Average compute 0.011383 is 3.8% of average load 0.301314 LDB: TIME 59298.9 LOAD: AVG 0.301314 MAX 0.323967 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59298.9 LOAD: AVG 0.301314 MAX 0.323967 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59298.9 LOAD: AVG 0.301314 MAX 0.318763 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59298.9 LDB: =============== DONE WITH MIGRATION ================ 59298.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47786500 -323.999 -209.593 -122.025 -209.593 -275.832 -316.457 -122.025 -316.457 -456.337 GPRESSURE: 47786500 -309.197 -166.658 -11.9273 -81.9976 -212.056 -291.613 20.9943 -323.419 -433.02 PRESSAVG: 47786500 36.4848 -0.813272 -54.5972 -0.813272 -5.3017 -22.269 -54.5972 -22.269 -5.03724 GPRESSAVG: 47786500 37.3755 -0.61795 -54.0882 -1.54175 -7.7252 -21.6417 -54.9291 -20.3204 -6.00869 TIMING: 47786500 CPU: 59300.2, 0.00887219/step Wall: 59300.2, 0.00887219/step, 5.45516 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47786500 1894.1528 10249.2881 6853.9664 75.9587 -67563.2475 -759.7739 0.0000 0.0000 21888.6659 -27360.9895 309.3198 -49249.6554 -27188.7693 310.9456 -352.0561 -318.0909 310313.9473 8.7153 7.8805 PRESSURE: 47787000 666.91 -195.9 28.6399 -195.9 559.21 -87.7653 28.6399 -87.7653 -203.404 GPRESSURE: 47787000 766.064 -147.205 -60.7168 -377.828 524.659 -104.002 59.2828 -65.6519 -244.092 PRESSAVG: 47787000 -12.3504 -21.2305 -22.5342 -21.2305 16.7484 -11.0163 -22.5342 -11.0163 15.1918 GPRESSAVG: 47787000 -15.3151 -21.6586 -22.119 -19.1078 15.9414 -9.04133 -23.3239 -10.5967 14.0261 TIMING: 47787000 CPU: 59304.6, 0.00896465/step Wall: 59304.6, 0.00896465/step, 5.51077 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47787000 1928.6666 10343.7560 6819.6747 79.7711 -68001.1505 -612.2920 0.0000 0.0000 21867.4689 -27574.1053 309.0202 -49441.5742 -27403.1130 310.0285 340.9054 348.8767 311627.8513 6.5299 4.8841 PRESSURE: 47787500 64.9391 81.6403 -78.2964 81.6403 -489.549 -15.2923 -78.2964 -15.2923 361.417 GPRESSURE: 47787500 19.0797 -88.5955 -128.619 90.043 -454.621 20.5511 -27.6285 -53.0892 396.027 PRESSAVG: 47787500 34.8884 -1.2328 -68.7571 -1.2328 -67.0398 8.87406 -68.7571 8.87406 -9.7058 GPRESSAVG: 47787500 37.9955 -1.07514 -67.2445 1.18242 -69.28 9.34006 -68.6872 10.1098 -10.0261 TIMING: 47787500 CPU: 59309.1, 0.00891083/step Wall: 59309.1, 0.00891083/step, 5.47645 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47787500 1879.8555 10279.6972 6801.3343 80.7353 -67758.6633 -613.9027 0.0000 0.0000 21730.7048 -27600.2389 307.0876 -49330.9437 -27436.2230 308.7229 -21.0640 -13.1715 313095.7815 -13.9524 -13.7702 LDB: ============= START OF LOAD BALANCING ============== 59312.8 LDB: ============== END OF LOAD BALANCING =============== 59312.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59312.8 LDB: ============= START OF LOAD BALANCING ============== 59313.2 LDB: Largest compute 116 load 0.040898 is 13.6% of average load 0.300532 LDB: Average compute 0.011361 is 3.8% of average load 0.300532 LDB: TIME 59313.2 LOAD: AVG 0.300532 MAX 0.32608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59313.2 LOAD: AVG 0.300532 MAX 0.32608 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59313.2 LOAD: AVG 0.300532 MAX 0.317286 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59313.2 LDB: =============== DONE WITH MIGRATION ================ 59313.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47788000 345.539 36.9133 58.0908 36.9133 101.141 -9.89183 58.0908 -9.89183 792.626 GPRESSURE: 47788000 344.025 70.5794 110.018 159.376 207.158 -64.1964 -134.874 -305.545 696.925 PRESSAVG: 47788000 11.8107 29.9117 26.8443 29.9117 8.73537 -14.0136 26.8443 -14.0136 47.8541 GPRESSAVG: 47788000 10.1365 29.2183 26.4984 28.895 8.61445 -14.6073 28.1309 -10.7647 48.1901 TIMING: 47788000 CPU: 59313.6, 0.00893558/step Wall: 59313.6, 0.00893558/step, 5.49042 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47788000 1864.6303 10282.5443 6869.8725 81.8353 -67842.2771 -809.7137 0.0000 0.0000 22157.0765 -27396.0319 313.1128 -49553.1084 -27223.3412 309.5140 413.1020 416.0361 310703.8455 22.8001 22.3137 PRESSURE: 47788500 315.455 209.517 -83.6909 209.517 -151.507 25.8124 -83.6909 25.8124 -303.1 GPRESSURE: 47788500 251.293 218.924 -134.957 326.727 7.93192 89.8171 -185.648 -12.61 -325.033 PRESSAVG: 47788500 29.5223 42.7095 9.95756 42.7095 13.8884 -10.8109 9.95756 -10.8109 -1.2989 GPRESSAVG: 47788500 29.3998 43.4601 9.10364 42.2323 12.7355 -10.8089 11.4996 -11.5893 -0.701047 TIMING: 47788500 CPU: 59318, 0.0088847/step Wall: 59318, 0.0088847/step, 5.45792 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47788500 1905.5259 10318.3199 6796.8036 85.7331 -68013.5493 -607.1143 0.0000 0.0000 21997.9075 -27516.3736 310.8635 -49514.2811 -27345.2759 310.2998 -46.3841 -21.9362 310329.5404 14.0373 13.8114 PRESSURE: 47789000 -68.1812 -129.457 98.5667 -129.457 -164.991 -34.9192 98.5667 -34.9192 311.77 GPRESSURE: 47789000 128.572 -119.278 146.841 -244.499 -290.564 29.7225 155.312 -21.4279 309.176 PRESSAVG: 47789000 -23.6055 56.2685 -4.8562 56.2685 25.7122 -3.72371 -4.8562 -3.72371 -2.17938 GPRESSAVG: 47789000 -21.5006 58.9534 -5.64895 54.1644 27.4917 -3.58773 -5.56919 -4.12212 -3.30175 TIMING: 47789000 CPU: 59322.5, 0.00896461/step Wall: 59322.5, 0.00896461/step, 5.50576 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47789000 1876.3396 10398.0678 6872.6397 91.8101 -67821.0243 -759.5447 0.0000 0.0000 21826.7811 -27514.9305 308.4453 -49341.7117 -27335.4446 310.7203 26.1992 49.0613 310695.6987 -0.0242 0.8965 LDB: ============= START OF LOAD BALANCING ============== 59327.1 LDB: ============== END OF LOAD BALANCING =============== 59327.1 LDB: =============== DONE WITH MIGRATION ================ 59327.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59327.5 LDB: Largest compute 280 load 0.041669 is 13.8% of average load 0.302141 LDB: Average compute 0.011381 is 3.8% of average load 0.302141 LDB: TIME 59327.5 LOAD: AVG 0.302141 MAX 0.325551 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59327.5 LOAD: AVG 0.302141 MAX 0.325551 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59327.5 LOAD: AVG 0.302141 MAX 0.319909 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59327.5 LDB: =============== DONE WITH MIGRATION ================ 59327.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47789500 77.8716 -35.441 233.639 -35.441 129.57 -215.982 233.639 -215.982 -550.615 GPRESSURE: 47789500 -31.044 75.3822 283.003 -240.238 53.3737 -142.287 196.702 -118.632 -393.379 PRESSAVG: 47789500 -4.15689 -18.1448 -43.6134 -18.1448 33.167 1.95873 -43.6134 1.95873 37.0823 GPRESSAVG: 47789500 -5.10515 -13.6523 -42.8804 -17.7677 33.3591 1.20908 -44.5879 -0.307874 36.0519 TIMING: 47789500 CPU: 59327, 0.00896857/step Wall: 59327, 0.00896857/step, 5.50695 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47789500 1859.5517 10286.6508 6862.2445 85.8972 -68358.3512 -434.8805 0.0000 0.0000 22153.4198 -27545.4677 313.0612 -49698.8875 -27379.9666 308.9467 -114.3911 -123.6829 310347.1609 22.0308 21.4353 WRITING COORDINATES TO DCD FILE AT STEP 47790000 WRITING COORDINATES TO RESTART FILE AT STEP 47790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47790000 -676.24 -93.4534 -117.381 -93.4534 -402.814 29.6377 -117.381 29.6377 -631.847 GPRESSURE: 47790000 -611.523 -249.732 7.75364 -103.702 -366.562 153.558 -206.463 76.9915 -634.448 PRESSAVG: 47790000 -96.7645 -32.0309 -13.6468 -32.0309 59.4683 -19.3652 -13.6468 -19.3652 6.17482 GPRESSAVG: 47790000 -95.6395 -34.5898 -12.9719 -32.5641 60.264 -19.7435 -13.3676 -19.7108 4.74415 TIMING: 47790000 CPU: 59331.5, 0.00896626/step Wall: 59331.5, 0.00896626/step, 5.50429 hours remaining, 3763.128906 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: 47790000 1883.0782 10293.6572 6851.3459 94.6504 -67823.0202 -833.4386 0.0000 0.0000 21929.7670 -27603.9602 309.9006 -49533.7272 -27430.2534 308.3574 -570.3006 -537.5109 310266.9112 -10.3738 -10.2105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47790000 PRESSURE: 47790500 -3.42209 275.183 115.023 275.183 -371.056 -258.628 115.023 -258.628 -178.553 GPRESSURE: 47790500 5.60781 322.723 31.2165 346.485 -374.953 -303.666 62.2239 -322.571 -187.174 PRESSAVG: 47790500 64.0986 4.30126 42.6384 4.30126 -81.6965 -41.4714 42.6384 -41.4714 35.5139 GPRESSAVG: 47790500 64.8757 9.15127 41.2251 3.49128 -80.0264 -42.1573 40.2613 -41.6891 35.848 TIMING: 47790500 CPU: 59335.9, 0.00893739/step Wall: 59335.9, 0.00893739/step, 5.48532 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47790500 1946.0866 10447.2801 6837.5610 74.3468 -67734.7896 -800.0455 0.0000 0.0000 21909.2527 -27320.3078 309.6107 -49229.5605 -27157.3232 309.1506 -184.3436 -185.5062 309350.3625 5.9720 6.8991 LDB: ============= START OF LOAD BALANCING ============== 59341.5 LDB: ============== END OF LOAD BALANCING =============== 59341.5 LDB: =============== DONE WITH MIGRATION ================ 59341.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59341.8 LDB: Largest compute 120 load 0.040208 is 13.3% of average load 0.302510 LDB: Average compute 0.011422 is 3.8% of average load 0.302510 LDB: TIME 59341.8 LOAD: AVG 0.30251 MAX 0.323781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59341.8 LOAD: AVG 0.30251 MAX 0.323781 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59341.8 LOAD: AVG 0.30251 MAX 0.319973 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59341.8 LDB: =============== DONE WITH MIGRATION ================ 59341.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47791000 -1124.98 132.492 364.417 132.492 -289.396 133.376 364.417 133.376 -600.652 GPRESSURE: 47791000 -1019.56 -42.0513 278.276 101.938 -389.305 106.974 547.639 -7.17228 -578.172 PRESSAVG: 47791000 8.89736 -4.08338 -53.965 -4.08338 24.0579 -45.5931 -53.965 -45.5931 6.65062 GPRESSAVG: 47791000 8.96597 -4.4066 -54.5107 -5.82373 23.1795 -43.1567 -51.1473 -44.8153 7.35453 TIMING: 47791000 CPU: 59340.4, 0.00898848/step Wall: 59340.4, 0.00898848/step, 5.51543 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47791000 1916.0833 10374.6883 6842.5830 92.2353 -67873.0865 -752.7857 0.0000 0.0000 21828.5881 -27571.6942 308.4708 -49400.2823 -27393.4025 310.7015 -671.6755 -662.3472 310105.1515 13.2020 13.1667 PRESSURE: 47791500 -156.074 123.232 182.197 123.232 -291.791 -56.1687 182.197 -56.1687 -858.78 GPRESSURE: 47791500 -295.151 17.5248 183.189 59.3265 -135.398 -51.0217 290.545 -144.98 -886.542 PRESSAVG: 47791500 71.7798 4.74307 -9.42795 4.74307 4.23841 -17.9046 -9.42795 -17.9046 -23.4136 GPRESSAVG: 47791500 70.8815 4.65602 -9.29722 4.21988 5.4478 -17.9802 -12.8648 -16.8556 -22.3286 TIMING: 47791500 CPU: 59344.9, 0.0089705/step Wall: 59344.9, 0.0089705/step, 5.50315 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47791500 1922.5731 10368.4920 6814.3540 77.3960 -68077.2673 -560.3386 0.0000 0.0000 22040.9247 -27413.8661 311.4714 -49454.7908 -27239.2786 310.8253 -435.5483 -439.0305 309782.0197 17.5349 18.0002 PRESSURE: 47792000 470.396 -131.603 24.316 -131.603 -307.592 88.6718 24.316 88.6718 826.917 GPRESSURE: 47792000 347.155 -136.369 -159.825 49.7819 -165.349 78.2901 187.027 127.146 906.623 PRESSAVG: 47792000 -12.2333 2.62859 -46.7161 2.62859 -31.7697 -13.4705 -46.7161 -13.4705 19.4049 GPRESSAVG: 47792000 -12.7737 1.98256 -45.7587 5.2444 -33.2925 -13.3308 -44.9656 -12.3897 20.295 TIMING: 47792000 CPU: 59349.4, 0.00893724/step Wall: 59349.4, 0.00893724/step, 5.48151 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47792000 1882.9304 10299.6636 6802.0754 81.4329 -67777.7247 -698.6875 0.0000 0.0000 21912.0355 -27498.2745 309.6500 -49410.3100 -27332.6042 309.3258 329.9071 362.8096 309069.6853 -8.1993 -8.5904 PRESSURE: 47792500 34.5663 249.996 29.909 249.996 -434.348 -69.4057 29.909 -69.4057 -794.676 GPRESSURE: 47792500 -101.687 76.0553 156.379 94.3575 -359.366 -241.355 -203.657 -55.9451 -706.455 PRESSAVG: 47792500 -8.58021 -57.2597 -18.2749 -57.2597 33.1337 -0.0394806 -18.2749 -0.0394806 17.4529 GPRESSAVG: 47792500 -9.29799 -55.7091 -17.2546 -58.3644 34.0788 -1.11559 -19.2656 0.0505513 15.9333 TIMING: 47792500 CPU: 59353.9, 0.00894732/step Wall: 59353.9, 0.00894732/step, 5.48645 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47792500 1869.6246 10238.4957 6844.8503 77.9441 -67661.4379 -779.8697 0.0000 0.0000 21798.9941 -27611.3989 308.0526 -49410.3930 -27437.3309 309.4815 -398.1524 -389.1694 309604.5199 14.0021 13.5714 LDB: ============= START OF LOAD BALANCING ============== 59355.8 LDB: ============== END OF LOAD BALANCING =============== 59355.8 LDB: =============== DONE WITH MIGRATION ================ 59355.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59356.2 LDB: Largest compute 2547 load 0.039560 is 13.1% of average load 0.301596 LDB: Average compute 0.011394 is 3.8% of average load 0.301596 LDB: TIME 59356.2 LOAD: AVG 0.301596 MAX 0.324653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59356.2 LOAD: AVG 0.301596 MAX 0.324653 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59356.2 LOAD: AVG 0.301596 MAX 0.31969 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59356.2 LDB: =============== DONE WITH MIGRATION ================ 59356.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47793000 69.891 -44.2984 -125.86 -44.2984 -65.1992 80.0386 -125.86 80.0386 229.433 GPRESSURE: 47793000 205.663 -45.74 -41.1318 -138.832 -117.556 -45.2974 84.2302 253.989 240.274 PRESSAVG: 47793000 59.5316 -59.781 2.55034 -59.781 -59.1428 34.2566 2.55034 34.2566 2.95986 GPRESSAVG: 47793000 58.4159 -57.1313 2.8546 -61.122 -59.2254 35.1103 1.52973 36.2744 2.91936 TIMING: 47793000 CPU: 59358.3, 0.00897641/step Wall: 59358.3, 0.00897641/step, 5.50304 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47793000 1789.9961 10151.2207 6859.8181 79.1782 -67925.4370 -581.5101 0.0000 0.0000 21714.6445 -27912.0896 306.8606 -49626.7340 -27740.7345 307.7969 78.0416 109.4603 310170.1596 1.1162 0.7033 PRESSURE: 47793500 651.068 237.473 -16.1341 237.473 832.732 -131.001 -16.1341 -131.001 177.783 GPRESSURE: 47793500 783.983 -170.44 -69.0995 323.2 924.694 -162.835 -257.007 -347.682 56.5629 PRESSAVG: 47793500 53.1762 4.13639 -25.6545 4.13639 -32.8752 -6.1988 -25.6545 -6.1988 17.7471 GPRESSAVG: 47793500 53.1036 3.06007 -25.5866 4.61718 -35.1344 -5.36021 -25.551 -8.60884 16.5792 TIMING: 47793500 CPU: 59362.8, 0.00895641/step Wall: 59362.8, 0.00895641/step, 5.48953 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47793500 1886.4130 10170.4043 6812.2407 79.3869 -68243.4356 -444.9639 0.0000 0.0000 21901.1999 -27838.7547 309.4969 -49739.9546 -27673.0790 307.3580 553.8614 588.4131 309926.7429 12.6827 11.5162 PRESSURE: 47794000 618.314 -16.6157 -86.2804 -16.6157 703.997 100.105 -86.2804 100.105 -242.74 GPRESSURE: 47794000 643.127 -114.514 -102.426 -260.928 673.653 -46.4558 -284.618 324.917 -159.688 PRESSAVG: 47794000 31.9373 -17.5361 -68.3427 -17.5361 -10.4813 19.8373 -68.3427 19.8373 -13.3526 GPRESSAVG: 47794000 30.9867 -16.9289 -70.2784 -17.1767 -10.853 20.3144 -68.4663 19.5375 -14.2839 TIMING: 47794000 CPU: 59367.3, 0.00892788/step Wall: 59367.3, 0.00892788/step, 5.47081 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47794000 1851.3616 10369.6057 6806.2842 84.4458 -67881.0203 -620.0424 0.0000 0.0000 21994.0921 -27395.2733 310.8096 -49389.3654 -27211.7894 308.6275 359.8572 385.6975 310009.2429 2.7011 1.9499 LDB: ============= START OF LOAD BALANCING ============== 59370.1 LDB: ============== END OF LOAD BALANCING =============== 59370.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59370.1 LDB: ============= START OF LOAD BALANCING ============== 59370.5 LDB: Largest compute 2540 load 0.040233 is 13.3% of average load 0.302017 LDB: Average compute 0.011370 is 3.8% of average load 0.302017 LDB: TIME 59370.5 LOAD: AVG 0.302017 MAX 0.33096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59370.5 LOAD: AVG 0.302017 MAX 0.33096 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59370.5 LOAD: AVG 0.302017 MAX 0.319587 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59370.5 LDB: =============== DONE WITH MIGRATION ================ 59370.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47794500 -158.29 -0.284664 0.186168 -0.284664 -440.362 -117.322 0.186168 -117.322 -285.215 GPRESSURE: 47794500 -146.207 -52.6596 60.0617 -90.9321 -353.921 -5.63649 60.1157 -83.9218 -348.466 PRESSAVG: 47794500 -1.37742 -12.2106 6.45776 -12.2106 39.6437 26.2342 6.45776 26.2342 -0.79411 GPRESSAVG: 47794500 -2.42667 -12.8497 7.49878 -12.2067 39.5648 26.8976 9.19376 28.7438 -0.83195 TIMING: 47794500 CPU: 59371.8, 0.0089785/step Wall: 59371.8, 0.0089785/step, 5.50058 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47794500 1908.4915 10484.0298 6815.8416 83.5967 -67504.3514 -838.6391 0.0000 0.0000 21748.3358 -27302.6952 307.3367 -49051.0310 -27139.3210 309.9714 -294.6226 -282.8645 311392.1419 12.4907 12.1020 WRITING COORDINATES TO DCD FILE AT STEP 47795000 WRITING COORDINATES TO RESTART FILE AT STEP 47795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47795000 188.815 -315.206 189.72 -315.206 -57.9237 287.889 189.72 287.889 426.934 GPRESSURE: 47795000 81.2795 -281 119.97 -385.677 100.952 421.318 79.7565 351.128 412.157 PRESSAVG: 47795000 82.2712 -7.54858 0.473117 -7.54858 -28.9908 67.1888 0.473117 67.1888 -10.7218 GPRESSAVG: 47795000 82.1891 -5.02435 2.40837 -6.6605 -31.4394 66.6173 -0.984848 68.5369 -9.16381 TIMING: 47795000 CPU: 59376.3, 0.0089968/step Wall: 59376.3, 0.0089968/step, 5.51054 hours remaining, 3763.128906 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: 47795000 1868.7468 10473.6879 6894.3750 83.6439 -67727.1800 -739.3046 0.0000 0.0000 22056.3764 -27089.6546 311.6898 -49146.0310 -26920.4381 310.4195 185.9420 198.1297 310721.8136 14.1862 13.8620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47795000 PRESSURE: 47795500 461.533 -259.855 -387.218 -259.855 4.26224 294.867 -387.218 294.867 81.7354 GPRESSURE: 47795500 305.873 -168.942 -428.884 -331.267 91.3863 385.763 -352.281 83.2469 167.538 PRESSAVG: 47795500 -1.75608 -10.0343 -50.4692 -10.0343 7.95565 36.6441 -50.4692 36.6441 16.9934 GPRESSAVG: 47795500 0.344599 -9.77895 -48.7298 -11.1519 8.79475 38.0179 -51.0192 35.0978 17.2054 TIMING: 47795500 CPU: 59380.7, 0.00894885/step Wall: 59380.7, 0.00894885/step, 5.47993 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47795500 1869.9002 10379.6165 6904.8333 82.6343 -67821.3100 -512.6482 0.0000 0.0000 22096.4436 -27000.5301 312.2560 -49096.9738 -26818.6384 312.1712 182.5104 188.2659 309905.5929 7.7310 8.7816 LDB: ============= START OF LOAD BALANCING ============== 59384.5 LDB: ============== END OF LOAD BALANCING =============== 59384.5 LDB: =============== DONE WITH MIGRATION ================ 59384.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59384.8 LDB: Largest compute 2534 load 0.040194 is 13.3% of average load 0.301236 LDB: Average compute 0.011370 is 3.8% of average load 0.301236 LDB: TIME 59384.8 LOAD: AVG 0.301236 MAX 0.322878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59384.8 LOAD: AVG 0.301236 MAX 0.322878 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59384.8 LOAD: AVG 0.301236 MAX 0.318 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59384.8 LDB: =============== DONE WITH MIGRATION ================ 59384.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47796000 -329.227 128.185 183.95 128.185 -602.93 -174.912 183.95 -174.912 -348.432 GPRESSURE: 47796000 -267.852 25.3574 98.5589 93.1828 -522.343 -50.2779 116.852 -358.684 -444.099 PRESSAVG: 47796000 -24.4426 -6.47731 -80.0636 -6.47731 31.7329 39.45 -80.0636 39.45 -7.16351 GPRESSAVG: 47796000 -23.8322 -6.45867 -81.1916 -8.2637 31.3775 38.5322 -79.5019 39.7594 -8.66522 TIMING: 47796000 CPU: 59385.2, 0.00887499/step Wall: 59385.2, 0.00887499/step, 5.43347 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47796000 1840.9412 10354.1965 6811.3064 72.3975 -67501.6683 -797.6962 0.0000 0.0000 22036.6714 -27183.8515 311.4113 -49220.5229 -27008.6837 311.6418 -426.8632 -411.4316 311624.0470 0.0423 -0.3733 PRESSURE: 47796500 2.69742 -451.28 -346.697 -451.28 260.752 -376.991 -346.697 -376.991 77.1084 GPRESSURE: 47796500 22.2128 -453.721 -173.653 -469.559 248.025 -354.625 -363.024 -132.131 190.457 PRESSAVG: 47796500 29.9817 -14.9454 -22.0126 -14.9454 26.5182 13.6622 -22.0126 13.6622 -13.5235 GPRESSAVG: 47796500 33.0929 -16.1288 -20.4319 -14.9583 26.7857 14.3703 -21.4946 11.7109 -12.8837 TIMING: 47796500 CPU: 59389.6, 0.0088679/step Wall: 59389.6, 0.0088679/step, 5.42789 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47796500 1899.1287 10363.7089 6813.6982 83.2520 -67872.5654 -550.3676 0.0000 0.0000 22124.7514 -27138.3938 312.6560 -49263.1451 -26972.4267 310.4330 113.5193 153.5649 310894.5474 14.3255 15.6650 PRESSURE: 47797000 133.807 -144.827 -89.9353 -144.827 -146.894 -33.0921 -89.9353 -33.0921 -20.5809 GPRESSURE: 47797000 191.572 -23.832 -2.74789 -67.0381 -145.878 -97.2414 -34.6964 -249.409 -39.3102 PRESSAVG: 47797000 -17.1651 27.777 -37.9526 27.777 17.2898 -8.16115 -37.9526 -8.16115 1.87761 GPRESSAVG: 47797000 -15.8871 27.7068 -37.6209 27.6596 18.4323 -8.99003 -34.8792 -7.05266 1.65958 TIMING: 47797000 CPU: 59394.1, 0.00888994/step Wall: 59394.1, 0.00888994/step, 5.44015 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47797000 1868.3684 10341.9956 6839.5398 95.5658 -67593.2946 -601.2647 0.0000 0.0000 21775.0021 -27274.0877 307.7136 -49049.0898 -27106.7628 310.2473 -11.2227 2.1281 311987.2216 0.6674 1.4016 LDB: ============= START OF LOAD BALANCING ============== 59398.7 LDB: ============== END OF LOAD BALANCING =============== 59398.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59398.7 LDB: ============= START OF LOAD BALANCING ============== 59399.1 LDB: Largest compute 2483 load 0.041498 is 13.8% of average load 0.301364 LDB: Average compute 0.011343 is 3.8% of average load 0.301364 LDB: TIME 59399.1 LOAD: AVG 0.301364 MAX 0.324563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59399.1 LOAD: AVG 0.301364 MAX 0.324563 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59399.1 LOAD: AVG 0.301364 MAX 0.318763 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59399.1 LDB: =============== DONE WITH MIGRATION ================ 59399.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47797500 74.8269 -5.88377 231.445 -5.88377 290.832 -328.229 231.445 -328.229 157.962 GPRESSURE: 47797500 8.65226 -149.928 258.986 263.184 202.866 -352.464 192.031 -267.382 327.492 PRESSAVG: 47797500 13.3978 25.8255 -45.5658 25.8255 32.2709 8.79767 -45.5658 8.79767 -5.85241 GPRESSAVG: 47797500 13.1134 26.6658 -46.2569 24.7495 30.7691 8.1037 -46.6 7.96049 -4.45479 TIMING: 47797500 CPU: 59398.5, 0.00894782/step Wall: 59398.5, 0.00894782/step, 5.47432 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47797500 1856.1705 10313.0961 6830.9071 82.6509 -67552.6805 -682.2868 0.0000 0.0000 22037.9799 -27114.1629 311.4298 -49152.1427 -26937.8007 310.3792 174.5404 179.6699 310321.3488 13.2721 13.1426 PRESSURE: 47798000 -59.9712 -194.92 -189.254 -194.92 59.0524 -170.785 -189.254 -170.785 460.116 GPRESSURE: 47798000 -12.1324 -148.533 -315.726 -226.72 -46.8006 -241.544 -145.365 -316.03 510.917 PRESSAVG: 47798000 -9.3327 13.4429 -24.8872 13.4429 16.3155 21.2794 -24.8872 21.2794 -11.0385 GPRESSAVG: 47798000 -8.76123 14.0368 -25.3252 12.407 16.7511 19.6427 -22.1201 18.7497 -10.7072 TIMING: 47798000 CPU: 59403, 0.00886183/step Wall: 59403, 0.00886183/step, 5.42048 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47798000 1882.2636 10326.9936 6892.3117 86.9013 -67949.9565 -561.8692 0.0000 0.0000 21938.7238 -27384.6316 310.0272 -49323.3555 -27213.1140 309.9419 153.0659 150.6614 308950.0743 -1.3519 -0.9058 PRESSURE: 47798500 -33.0907 -187.131 -251.425 -187.131 -394.161 353.251 -251.425 353.251 -258.055 GPRESSURE: 47798500 -156.972 -314.491 -259.65 -19.232 -122.623 501.111 -221.77 333.719 -263.128 PRESSAVG: 47798500 -55.7309 37.8063 58.1467 37.8063 -17.1235 42.2898 58.1467 42.2898 22.9254 GPRESSAVG: 47798500 -56.4096 39.1452 59.1918 37.1388 -18.4309 41.8339 60.7802 42.7879 23.5591 TIMING: 47798500 CPU: 59407.4, 0.00887351/step Wall: 59407.4, 0.00887351/step, 5.4264 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47798500 1868.4628 10376.5840 6944.9990 81.2206 -68010.0449 -601.5206 0.0000 0.0000 22092.2190 -27248.0801 312.1963 -49340.2991 -27073.1665 309.8035 -228.4355 -180.9077 310877.1112 -16.6430 -17.0938 LDB: ============= START OF LOAD BALANCING ============== 59412.9 LDB: ============== END OF LOAD BALANCING =============== 59412.9 LDB: =============== DONE WITH MIGRATION ================ 59412.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59413.3 LDB: Largest compute 280 load 0.039837 is 13.2% of average load 0.301397 LDB: Average compute 0.011395 is 3.8% of average load 0.301397 LDB: TIME 59413.3 LOAD: AVG 0.301397 MAX 0.326912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59413.3 LOAD: AVG 0.301397 MAX 0.326912 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59413.3 LOAD: AVG 0.301397 MAX 0.319093 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59413.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59413.3 PRESSURE: 47799000 490.953 1.93788 89.8054 1.93788 322.645 -66.9636 89.8054 -66.9636 116.671 GPRESSURE: 47799000 358.967 131.201 -60.6306 -108.497 392.558 -78.0379 100.114 89.8694 254.329 PRESSAVG: 47799000 10.5891 9.88229 -45.2049 9.88229 48.9633 45.7906 -45.2049 45.7906 19.7041 GPRESSAVG: 47799000 9.47397 13.1358 -44.6419 9.98906 47.8836 47.0595 -46.2842 47.1695 20.5215 TIMING: 47799000 CPU: 59411.9, 0.00891575/step Wall: 59411.9, 0.00891575/step, 5.45099 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47799000 1782.5444 10379.3566 6835.3919 85.2423 -67840.4461 -656.2425 0.0000 0.0000 22044.0407 -27370.1127 311.5155 -49414.1534 -27206.9620 309.3438 310.0897 335.2849 309807.2184 26.4188 25.9597 PRESSURE: 47799500 380.109 35.525 30.0074 35.525 -317.216 20.5753 30.0074 20.5753 -74.717 GPRESSURE: 47799500 307.127 268.603 9.32154 -163.328 -161.885 30.3901 -99.5198 44.1308 -101.884 PRESSAVG: 47799500 60.3259 9.33719 -20.1014 9.33719 -12.0955 31.346 -20.1014 31.346 -0.67924 GPRESSAVG: 47799500 59.5018 6.62882 -19.4848 7.20188 -12.517 32.0414 -22.7061 33.5076 0.190528 TIMING: 47799500 CPU: 59416.3, 0.00893936/step Wall: 59416.3, 0.00893936/step, 5.46419 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47799500 1811.7473 10260.1117 6824.1760 82.9756 -67649.0378 -743.0318 0.0000 0.0000 21908.4225 -27504.6365 309.5990 -49413.0590 -27331.7100 308.8523 -3.9412 14.4526 310029.6205 15.8504 15.7251 WRITING COORDINATES TO DCD FILE AT STEP 47800000 WRITING COORDINATES TO RESTART FILE AT STEP 47800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47800000 -289.897 -109.26 -20.0437 -109.26 128.521 82.0971 -20.0437 82.0971 -140.661 GPRESSURE: 47800000 -221.081 14.8399 57.3464 -29.2194 161.386 170.826 -40.1769 37.9963 -254.61 PRESSAVG: 47800000 16.1688 -52.6394 47.7324 -52.6394 -0.70399 14.9211 47.7324 14.9211 1.94563 GPRESSAVG: 47800000 18.0501 -54.6955 47.0416 -50.6173 0.425221 14.9056 46.0028 16.8353 0.131934 TIMING: 47800000 CPU: 59420.8, 0.00893639/step Wall: 59420.8, 0.00893639/step, 5.46112 hours remaining, 3763.128906 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: 47800000 1851.5025 10332.8469 6836.2303 74.6302 -67760.8713 -699.9496 0.0000 0.0000 21868.3475 -27497.2636 309.0327 -49365.6110 -27333.9659 308.8529 -100.6788 -104.7686 309940.6333 5.8035 6.2024 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47800000 PRESSURE: 47800500 499.651 -68.8419 268.693 -68.8419 570.365 225.73 268.693 225.73 135.928 GPRESSURE: 47800500 298.92 13.6509 116.575 -173.045 689.71 227.41 424.967 89.2027 264.445 PRESSAVG: 47800500 25.6717 -43.1861 14.8397 -43.1861 18.8504 -11.2882 14.8397 -11.2882 21.1786 GPRESSAVG: 47800500 25.0843 -42.1549 15.1789 -42.4589 18.2608 -12.4899 14.6041 -13.6932 21.6931 TIMING: 47800500 CPU: 59425.2, 0.00889279/step Wall: 59425.2, 0.00889279/step, 5.43325 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47800500 1878.8659 10464.2432 6879.8724 88.7453 -67686.1917 -740.3335 0.0000 0.0000 21909.2184 -27205.5801 309.6102 -49114.7985 -27040.9091 309.8498 401.9812 417.6917 310023.9373 21.9003 21.6794 LDB: ============= START OF LOAD BALANCING ============== 59427.2 LDB: ============== END OF LOAD BALANCING =============== 59427.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59427.2 LDB: ============= START OF LOAD BALANCING ============== 59427.6 LDB: Largest compute 2547 load 0.038307 is 12.7% of average load 0.301376 LDB: Average compute 0.011356 is 3.8% of average load 0.301376 LDB: TIME 59427.6 LOAD: AVG 0.301376 MAX 0.324532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59427.6 LOAD: AVG 0.301376 MAX 0.324532 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59427.6 LOAD: AVG 0.301376 MAX 0.31904 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59427.6 LDB: =============== DONE WITH MIGRATION ================ 59427.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47801000 442.754 -5.69775 -263.533 -5.69775 -137.22 100.489 -263.533 100.489 463.695 GPRESSURE: 47801000 484.521 327.24 -6.96909 -25.6569 25.269 47.8863 -189.071 -28.0442 381.632 PRESSAVG: 47801000 -22.2071 8.24608 37.865 8.24608 29.0059 -3.63177 37.865 -3.63177 -2.43597 GPRESSAVG: 47801000 -22.472 8.65181 37.235 7.3084 28.5183 -2.91971 38.67 -3.84258 -1.97316 TIMING: 47801000 CPU: 59429.7, 0.00892464/step Wall: 59429.7, 0.00892464/step, 5.45147 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47801000 1897.7052 10320.8611 6840.5343 84.7265 -67830.7320 -547.6547 0.0000 0.0000 21860.5573 -27374.0023 308.9226 -49234.5596 -27198.4199 309.5192 256.4097 297.1404 311148.3646 1.4543 1.3577 PRESSURE: 47801500 61.4397 -174.61 -217.498 -174.61 -280.847 -539.728 -217.498 -539.728 128.446 GPRESSURE: 47801500 117.462 -141.597 -268.689 -150.524 -210.627 -477.778 -146.816 -456.006 -31.4775 PRESSAVG: 47801500 -31.8558 37.0821 9.04273 37.0821 61.1917 -20.1027 9.04273 -20.1027 -7.9855 GPRESSAVG: 47801500 -33.678 37.5704 9.63191 36.189 60.4196 -19.7797 10.9622 -20.2116 -6.1739 TIMING: 47801500 CPU: 59434.1, 0.00887634/step Wall: 59434.1, 0.00887634/step, 5.42073 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47801500 1902.3963 10392.7226 6810.4529 81.3306 -67830.0521 -726.4448 0.0000 0.0000 21982.6482 -27386.9463 310.6479 -49369.5945 -27211.9048 309.7568 -30.3204 -41.5475 309063.2265 7.1168 6.8559 PRESSURE: 47802000 -125.772 -16.4713 3.99766 -16.4713 225.398 -239.725 3.99766 -239.725 20.812 GPRESSURE: 47802000 -61.6082 101.123 -162.553 -76.2498 174.14 -60.4271 -17.1242 -85.7379 -28.9273 PRESSAVG: 47802000 61.0708 -18.7449 -3.62559 -18.7449 -48.3186 -58.3347 -3.62559 -58.3347 22.0224 GPRESSAVG: 47802000 61.4931 -20.3828 -5.23109 -17.5008 -49.0863 -58.3629 -4.7839 -57.4555 19.7145 TIMING: 47802000 CPU: 59438.6, 0.00893865/step Wall: 59438.6, 0.00893864/step, 5.45754 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47802000 1840.8449 10306.3313 6810.8551 80.1927 -67808.2463 -768.8511 0.0000 0.0000 21898.6299 -27640.2434 309.4606 -49538.8733 -27463.7808 309.0244 40.1460 27.8683 310765.7373 11.5915 10.7071 LDB: ============= START OF LOAD BALANCING ============== 59441.4 LDB: ============== END OF LOAD BALANCING =============== 59441.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59441.5 LDB: ============= START OF LOAD BALANCING ============== 59441.8 LDB: Largest compute 121 load 0.038001 is 12.6% of average load 0.301148 LDB: Average compute 0.011401 is 3.8% of average load 0.301148 LDB: TIME 59441.8 LOAD: AVG 0.301148 MAX 0.331195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59441.8 LOAD: AVG 0.301148 MAX 0.331195 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59441.8 LOAD: AVG 0.301148 MAX 0.318058 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59441.8 LDB: =============== DONE WITH MIGRATION ================ 59441.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47802500 -249.056 -338.761 -0.686612 -338.761 58.1205 150.175 -0.686612 150.175 368.89 GPRESSURE: 47802500 -133.702 -366.759 -13.4183 -334.279 119.432 116.217 117.23 -77.409 282.192 PRESSAVG: 47802500 66.1924 -12.7583 -18.1427 -12.7583 -40.9354 -11.2911 -18.1427 -11.2911 27.184 GPRESSAVG: 47802500 66.3417 -12.5245 -16.5409 -16.8654 -39.0539 -11.0864 -20.1973 -14.748 26.4097 TIMING: 47802500 CPU: 59443.1, 0.00898459/step Wall: 59443.1, 0.0089846/step, 5.48435 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47802500 1875.8621 10435.1716 6837.9761 94.1161 -67972.4269 -681.1331 0.0000 0.0000 21876.6293 -27533.8048 309.1497 -49410.4341 -27362.4640 309.3771 59.3182 89.3075 310200.5210 17.4803 17.8991 PRESSURE: 47803000 -528.723 -474.404 63.2593 -474.404 -236.353 298.537 63.2593 298.537 -120.425 GPRESSURE: 47803000 -347.946 -499.057 157.93 -306.785 -107.112 313.824 -133.962 188.759 -277.202 PRESSAVG: 47803000 56.8868 -33.2354 53.6011 -33.2354 -35.9339 7.40513 53.6011 7.40513 17.7587 GPRESSAVG: 47803000 56.6553 -34.5483 53.8466 -33.2929 -36.9185 7.16038 53.8489 6.35831 18.7748 TIMING: 47803000 CPU: 59447.6, 0.00893547/step Wall: 59447.6, 0.00893546/step, 5.45312 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47803000 1864.2862 10321.6748 6811.1870 77.4317 -67512.3785 -919.9074 0.0000 0.0000 21866.0554 -27491.6507 309.0003 -49357.7062 -27319.2513 308.8888 -295.1670 -244.0866 310965.9909 12.9039 12.8372 PRESSURE: 47803500 203.423 267.845 21.0761 267.845 480.815 -16.5837 21.0761 -16.5837 569.283 GPRESSURE: 47803500 296.598 191.575 -28.4175 152.13 491.639 -36.3439 -77.8584 -94.4243 527.901 PRESSAVG: 47803500 60.8735 -25.0351 16.0056 -25.0351 -56.0377 -26.5055 16.0056 -26.5055 -22.2485 GPRESSAVG: 47803500 61.1772 -26.0356 14.9539 -23.7368 -55.9338 -27.6165 14.4755 -28.23 -21.9667 TIMING: 47803500 CPU: 59452, 0.00891319/step Wall: 59452, 0.00891319/step, 5.43828 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47803500 1862.5648 10215.0501 6829.4571 88.3809 -67875.0128 -680.0243 0.0000 0.0000 21928.4516 -27631.1326 309.8820 -49559.5842 -27454.5705 308.6240 417.8404 438.7127 309270.3684 -5.8043 -5.5744 LDB: ============= START OF LOAD BALANCING ============== 59455.8 LDB: ============== END OF LOAD BALANCING =============== 59455.8 LDB: =============== DONE WITH MIGRATION ================ 59455.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59456.1 LDB: Largest compute 280 load 0.041954 is 14.0% of average load 0.300639 LDB: Average compute 0.011377 is 3.8% of average load 0.300639 LDB: TIME 59456.1 LOAD: AVG 0.300639 MAX 0.324503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59456.1 LOAD: AVG 0.300639 MAX 0.324503 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59456.1 LOAD: AVG 0.300639 MAX 0.318136 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59456.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59456.2 PRESSURE: 47804000 -403.604 90.1055 -214.932 90.1055 -546.111 -189.823 -214.932 -189.823 -488.593 GPRESSURE: 47804000 -367.869 126.118 -74.4914 60.5367 -441.608 -24.5277 -81.2485 -244.182 -669.725 PRESSAVG: 47804000 63.1926 -2.29913 44.7107 -2.29913 -54.0055 -23.9531 44.7107 -23.9531 -19.8271 GPRESSAVG: 47804000 65.1308 -2.30654 45.5143 -2.47253 -55.2057 -23.6724 43.8354 -23.2189 -19.2652 TIMING: 47804000 CPU: 59456.5, 0.00898935/step Wall: 59456.5, 0.00898935/step, 5.4835 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47804000 1806.0127 10332.3107 6814.2880 82.7503 -67789.1875 -710.7850 0.0000 0.0000 21807.9372 -27656.6737 308.1790 -49464.6110 -27489.5531 308.8438 -479.4361 -493.0674 310207.8820 -3.5467 -3.1134 PRESSURE: 47804500 -231.376 116.409 -212.587 116.409 143.26 -88.6976 -212.587 -88.6976 56.3957 GPRESSURE: 47804500 -141.276 94.1046 -322.238 126.331 217.373 -140.378 -326.559 -99.6637 -28.8494 PRESSAVG: 47804500 25.6318 -36.6468 -2.38988 -36.6468 -58.4579 -26.9242 -2.38988 -26.9242 13.2409 GPRESSAVG: 47804500 26.7761 -34.2509 -3.18254 -36.3785 -59.2074 -28.476 -2.16165 -23.0679 11.9863 TIMING: 47804500 CPU: 59460.9, 0.00879558/step Wall: 59460.9, 0.00879558/step, 5.36408 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47804500 1882.8058 10365.1152 6785.0589 77.7217 -67917.1929 -449.1126 0.0000 0.0000 21879.3279 -27376.2761 309.1878 -49255.6040 -27203.0921 309.2249 -10.5737 15.7489 311456.8156 -6.5284 -6.8150 WRITING COORDINATES TO DCD FILE AT STEP 47805000 WRITING COORDINATES TO RESTART FILE AT STEP 47805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47805000 -498.572 213.987 -11.2165 213.987 -892.923 -71.0495 -11.2165 -71.0495 -187.557 GPRESSURE: 47805000 -606.654 11.6491 44.9485 232.498 -724.74 72.6374 21.3585 -63.8188 -213.888 PRESSAVG: 47805000 91.1083 -21.3356 -53.6564 -21.3356 -84.2886 48.6732 -53.6564 48.6732 3.70503 GPRESSAVG: 47805000 90.0535 -22.6414 -52.9181 -21.3905 -83.3759 49.8281 -51.0154 46.2157 4.0211 TIMING: 47805000 CPU: 59465.4, 0.00890204/step Wall: 59465.4, 0.00890204/step, 5.42777 hours remaining, 3763.128906 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: 47805000 1912.2054 10307.3248 6845.0882 83.8529 -67923.8708 -740.1625 0.0000 0.0000 22035.9162 -27479.6458 311.4007 -49515.5620 -27306.5515 308.8352 -526.3509 -515.0939 309713.2671 3.5083 3.5662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47805000 LDB: ============= START OF LOAD BALANCING ============== 59470 LDB: ============== END OF LOAD BALANCING =============== 59470 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59470 LDB: ============= START OF LOAD BALANCING ============== 59470.3 LDB: Largest compute 2540 load 0.038240 is 12.7% of average load 0.301954 LDB: Average compute 0.011407 is 3.8% of average load 0.301954 LDB: TIME 59470.3 LOAD: AVG 0.301954 MAX 0.323533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59470.3 LOAD: AVG 0.301954 MAX 0.323533 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59470.3 LOAD: AVG 0.301954 MAX 0.319118 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59470.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59470.4 PRESSURE: 47805500 316.821 -57.8739 87.8769 -57.8739 -278.205 434.784 87.8769 434.784 -71.6551 GPRESSURE: 47805500 322.969 -95.9187 118.497 -172.587 -147.637 394.164 -143.952 417.663 -189.18 PRESSAVG: 47805500 105.459 -20.7034 -25.771 -20.7034 -31.437 42.033 -25.771 42.033 -12.717 GPRESSAVG: 47805500 105.839 -21.7086 -26.5026 -20.4793 -29.8373 42.2336 -25.596 43.4402 -12.5806 TIMING: 47805500 CPU: 59469.8, 0.00891822/step Wall: 59469.8, 0.00891822/step, 5.4364 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47805500 1929.7748 10209.6881 6815.8660 86.6194 -67569.8575 -696.4167 0.0000 0.0000 21836.1619 -27388.1640 308.5778 -49224.3259 -27213.9487 309.2239 -11.0128 -4.6161 310101.9184 20.4350 21.1403 PRESSURE: 47806000 327.061 -369.508 -208.938 -369.508 299.053 487.74 -208.938 487.74 629.181 GPRESSURE: 47806000 405.759 -239.006 -232.492 -387.414 323.513 476.622 -146.371 364.9 598.932 PRESSAVG: 47806000 -33.1803 -3.50387 -24.4265 -3.50387 -7.00365 35.9244 -24.4265 35.9244 -5.09782 GPRESSAVG: 47806000 -33.1679 -2.90074 -22.9 -4.20751 -7.45746 36.3816 -25.3673 37.3574 -4.27779 TIMING: 47806000 CPU: 59474.3, 0.00896013/step Wall: 59474.3, 0.00896013/step, 5.4607 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47806000 1875.4531 10314.7626 6785.0530 83.3485 -67939.9981 -610.7478 0.0000 0.0000 21953.5342 -27538.5945 310.2365 -49492.1287 -27354.8342 309.2563 418.4319 442.7349 309737.6328 -15.0939 -14.9677 PRESSURE: 47806500 154.985 88.6937 68.3311 88.6937 -225.077 405.667 68.3311 405.667 -167.636 GPRESSURE: 47806500 34.5339 110.184 59.2092 4.22879 -114.73 317.644 72.0041 384.552 -73.3052 PRESSAVG: 47806500 32.5499 -17.4951 17.0525 -17.4951 -5.93872 -18.4054 17.0525 -18.4054 -13.2686 GPRESSAVG: 47806500 30.1794 -16.0185 15.2092 -16.5557 -4.54614 -19.2437 17.1671 -21.5568 -12.7772 TIMING: 47806500 CPU: 59478.8, 0.00895505/step Wall: 59478.8, 0.00895505/step, 5.45636 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47806500 1903.5158 10430.2061 6874.6264 80.4804 -67970.6905 -808.9276 0.0000 0.0000 22164.1914 -27326.5982 313.2134 -49490.7896 -27156.2323 310.1736 -79.2424 -51.1671 309359.1720 4.4475 4.2854 LDB: ============= START OF LOAD BALANCING ============== 59484.3 LDB: ============== END OF LOAD BALANCING =============== 59484.3 LDB: =============== DONE WITH MIGRATION ================ 59484.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59484.7 LDB: Largest compute 2540 load 0.039658 is 13.1% of average load 0.301944 LDB: Average compute 0.011410 is 3.8% of average load 0.301944 LDB: TIME 59484.7 LOAD: AVG 0.301944 MAX 0.327717 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59484.7 LOAD: AVG 0.301944 MAX 0.327717 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59484.7 LOAD: AVG 0.301944 MAX 0.31964 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59484.7 LDB: =============== DONE WITH MIGRATION ================ 59484.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47807000 387.531 120.272 28.6171 120.272 -191.743 270.657 28.6171 270.657 -688.795 GPRESSURE: 47807000 433.25 108.01 48.639 -0.0127647 -176.477 126.853 40.6723 130.466 -591.819 PRESSAVG: 47807000 19.3458 29.083 21.7871 29.083 -14.9358 -37.3003 21.7871 -37.3003 -13.5176 GPRESSAVG: 47807000 19.7286 27.7299 23.2299 29.1558 -12.2214 -36.1698 20.8161 -35.5015 -15.0103 TIMING: 47807000 CPU: 59483.3, 0.00896059/step Wall: 59483.3, 0.0089606/step, 5.4585 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47807000 1898.3803 10481.7897 6807.6712 79.1879 -68043.6771 -626.9527 0.0000 0.0000 21908.3531 -27495.2476 309.5980 -49403.6007 -27325.0020 310.4550 -164.3356 -111.6819 309622.1589 -3.0359 -2.5010 PRESSURE: 47807500 -4.67353 137.215 -47.8329 137.215 -362.852 263.34 -47.8329 263.34 -200.82 GPRESSURE: 47807500 -236.225 301.301 102.755 218.982 -90.6529 169.861 -83.8169 358.057 -207.414 PRESSAVG: 47807500 15.8212 -0.821821 22.3748 -0.821821 -16.9772 9.64881 22.3748 9.64881 23.8322 GPRESSAVG: 47807500 15.0444 -1.12568 22.7604 0.698115 -16.9178 8.80494 22.8549 7.1763 24.6241 TIMING: 47807500 CPU: 59487.8, 0.00901075/step Wall: 59487.8, 0.00901075/step, 5.4878 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47807500 1857.9474 10214.5994 6828.2651 86.4895 -67866.5703 -632.3139 0.0000 0.0000 21921.0061 -27590.5768 309.7768 -49511.5829 -27414.4812 309.6330 -189.4484 -178.0975 309998.7249 7.5587 7.5836 PRESSURE: 47808000 375.823 76.1914 -266.282 76.1914 -683.07 -184.819 -266.282 -184.819 -196.315 GPRESSURE: 47808000 330.582 94.1567 -362.802 99.4765 -593.036 -113.127 -103.808 -190.358 -168.367 PRESSAVG: 47808000 27.4389 4.57459 21.5585 4.57459 -63.6113 8.76325 21.5585 8.76325 1.03851 GPRESSAVG: 47808000 27.8031 6.43302 21.9739 3.04295 -63.4317 8.59326 20.9688 8.47818 2.05215 TIMING: 47808000 CPU: 59492.3, 0.00898501/step Wall: 59492.3, 0.00898501/step, 5.47087 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47808000 1872.6785 10379.7713 6854.2816 74.9073 -67589.5692 -886.6354 0.0000 0.0000 21777.1205 -27517.4455 307.7435 -49294.5659 -27354.3963 309.6199 -167.8539 -143.6069 310289.8918 -11.7113 -11.1922 PRESSURE: 47808500 38.1635 74.5344 99.3894 74.5344 -603.448 -81.8318 99.3894 -81.8318 422.791 GPRESSURE: 47808500 17.8873 207.703 27.0659 121.935 -494.9 -24.7205 152.984 -79.7674 402.988 PRESSAVG: 47808500 55.5633 1.16971 69.5676 1.16971 -53.3975 -2.61646 69.5676 -2.61646 -8.44479 GPRESSAVG: 47808500 55.2091 -1.93729 69.1814 1.07712 -52.6763 -3.86221 68.451 -2.56083 -8.57936 TIMING: 47808500 CPU: 59496.8, 0.00896708/step Wall: 59496.8, 0.00896707/step, 5.45871 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47808500 1820.1014 10337.6308 6780.8771 82.2265 -67785.9924 -576.2552 0.0000 0.0000 21948.5675 -27392.8445 310.1663 -49341.4119 -27219.9694 309.2946 -47.4978 -24.6749 309409.4664 -2.0930 -2.0155 LDB: ============= START OF LOAD BALANCING ============== 59498.7 LDB: ============== END OF LOAD BALANCING =============== 59498.7 LDB: =============== DONE WITH MIGRATION ================ 59498.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59499.1 LDB: Largest compute 280 load 0.039396 is 13.1% of average load 0.301308 LDB: Average compute 0.011395 is 3.8% of average load 0.301308 LDB: TIME 59499.1 LOAD: AVG 0.301308 MAX 0.324963 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59499.1 LOAD: AVG 0.301308 MAX 0.324963 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59499.1 LOAD: AVG 0.301308 MAX 0.31799 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59499.1 LDB: =============== DONE WITH MIGRATION ================ 59499.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47809000 422.792 -42.4371 -181.434 -42.4371 239.912 14.7004 -181.434 14.7004 43.3374 GPRESSURE: 47809000 246.115 104.394 -208.209 144.772 262.653 -81.2723 -224.657 193.351 224.007 PRESSAVG: 47809000 -8.91431 -24.2159 62.9772 -24.2159 -17.8964 24.3519 62.9772 24.3519 5.16859 GPRESSAVG: 47809000 -10.4064 -23.3738 63.225 -21.8207 -18.9126 25.9482 64.7666 23.4038 6.68064 TIMING: 47809000 CPU: 59501.2, 0.00897254/step Wall: 59501.2, 0.00897254/step, 5.46079 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47809000 1951.5471 10389.1657 6817.0628 70.4204 -67996.0733 -484.0948 0.0000 0.0000 21938.5801 -27313.3920 310.0252 -49251.9721 -27146.0067 309.7950 235.3470 244.2586 310694.8483 -7.2140 -7.5461 PRESSURE: 47809500 -310.163 -10.9945 -194.75 -10.9945 -491.413 -258.868 -194.75 -258.868 348.269 GPRESSURE: 47809500 -325.332 35.4033 -267.185 42.0558 -436.07 -371.118 -109.125 -111.452 243.416 PRESSAVG: 47809500 6.72809 -1.50243 -2.36205 -1.50243 -48.9988 25.4421 -2.36205 25.4421 1.62077 GPRESSAVG: 47809500 5.83917 -2.00882 -1.82637 -1.59626 -49.3038 25.6739 -2.41691 23.4573 -0.822084 TIMING: 47809500 CPU: 59505.7, 0.00888616/step Wall: 59505.7, 0.00888616/step, 5.40698 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47809500 1844.1740 10374.7237 6835.5195 88.3066 -67800.4943 -658.0227 0.0000 0.0000 21961.5103 -27354.2830 310.3492 -49315.7932 -27189.5984 310.2736 -151.1023 -172.6621 310641.6492 -13.5500 -14.7622 WRITING COORDINATES TO DCD FILE AT STEP 47810000 WRITING COORDINATES TO RESTART FILE AT STEP 47810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47810000 278.905 -33.877 160.93 -33.877 -149.119 -41.6479 160.93 -41.6479 88.8478 GPRESSURE: 47810000 150.5 -151.416 79.486 -89.6405 -103.114 -63.2432 -44.0933 -92.2141 296.305 PRESSAVG: 47810000 -21.1673 -8.25463 -69.8433 -8.25463 -20.9062 45.2533 -69.8433 45.2533 -5.80609 GPRESSAVG: 47810000 -20.5981 -7.635 -66.973 -9.08543 -20.1293 43.4118 -70.5395 48.067 -4.62196 TIMING: 47810000 CPU: 59510.2, 0.0090076/step Wall: 59510.2, 0.0090076/step, 5.47963 hours remaining, 3763.128906 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: 47810000 1859.0922 10324.3300 6747.5410 79.9033 -67765.3820 -454.1317 0.0000 0.0000 21935.9929 -27272.6543 309.9886 -49208.6471 -27107.9660 310.7187 72.8778 114.5636 310951.8097 -15.9599 -15.1165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47810000 LDB: ============= START OF LOAD BALANCING ============== 59513 LDB: ============== END OF LOAD BALANCING =============== 59513 LDB: =============== DONE WITH MIGRATION ================ 59513 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59513.4 LDB: Largest compute 2478 load 0.039909 is 13.3% of average load 0.300044 LDB: Average compute 0.011335 is 3.8% of average load 0.300044 LDB: TIME 59513.4 LOAD: AVG 0.300044 MAX 0.325983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59513.4 LOAD: AVG 0.300044 MAX 0.325983 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59513.4 LOAD: AVG 0.300044 MAX 0.317949 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59513.4 LDB: =============== DONE WITH MIGRATION ================ 59513.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47810500 -101.37 -312.515 -319.603 -312.515 276.438 130.256 -319.603 130.256 -208.808 GPRESSURE: 47810500 -180.918 -407.506 -280.122 -301.868 292.673 43.3922 -213.087 98.5051 -100.335 PRESSAVG: 47810500 -8.8062 -5.25819 35.2234 -5.25819 0.0196622 24.8317 35.2234 24.8317 -14.5951 GPRESSAVG: 47810500 -10.2515 -5.42545 34.9102 -4.18855 -0.967949 25.2856 34.2058 23.6656 -14.2011 TIMING: 47810500 CPU: 59514.6, 0.00884916/step Wall: 59514.6, 0.00884916/step, 5.38201 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47810500 1903.4228 10305.1137 6806.6926 86.8811 -67885.4391 -653.3977 0.0000 0.0000 21912.3882 -27524.3383 309.6550 -49436.7265 -27359.6349 308.9820 -11.2466 3.8065 310676.2770 -7.7939 -8.4735 PRESSURE: 47811000 446.826 -451.335 -103.602 -451.335 410.448 -232.623 -103.602 -232.623 364.021 GPRESSURE: 47811000 566.081 -511.988 -241.638 -348.788 371.422 -190.968 -20.2246 -166.827 261.693 PRESSAVG: 47811000 39.6025 -19.6311 37.0925 -19.6311 36.9557 25.8975 37.0925 25.8975 -9.32236 GPRESSAVG: 47811000 39.2345 -17.6561 36.9328 -21.5239 36.0714 23.4875 35.8186 28.3892 -10.9802 TIMING: 47811000 CPU: 59519.1, 0.00892247/step Wall: 59519.1, 0.00892247/step, 5.42536 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47811000 1881.1471 10427.0551 6823.9184 92.5160 -67887.2251 -525.0287 0.0000 0.0000 21884.5435 -27303.0737 309.2615 -49187.6173 -27136.1007 309.5674 407.0982 399.7319 308819.5365 22.4120 21.4419 PRESSURE: 47811500 -507.621 1.74496 -458.868 1.74496 -410.782 -1.93884 -458.868 -1.93884 459.999 GPRESSURE: 47811500 -388.865 -216.024 -345.138 124.265 -326.526 40.931 -552.311 81.9875 320.461 PRESSAVG: 47811500 -32.642 -65.5292 26.8653 -65.5292 43.1783 -1.92092 26.8653 -1.92092 6.86153 GPRESSAVG: 47811500 -30.8906 -66.4347 28.6103 -62.1984 43.2005 -1.18471 26.182 -3.29219 5.82926 TIMING: 47811500 CPU: 59523.5, 0.00892684/step Wall: 59523.5, 0.00892684/step, 5.42677 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47811500 1837.3079 10391.7629 6839.1790 85.6317 -67774.7902 -709.3106 0.0000 0.0000 21902.1756 -27428.0437 309.5107 -49330.2193 -27255.9501 310.0953 -152.8015 -131.6433 310882.1806 5.7993 6.0464 LDB: ============= START OF LOAD BALANCING ============== 59527.3 LDB: ============== END OF LOAD BALANCING =============== 59527.3 LDB: =============== DONE WITH MIGRATION ================ 59527.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59527.6 LDB: Largest compute 2454 load 0.038544 is 12.8% of average load 0.301069 LDB: Average compute 0.011407 is 3.8% of average load 0.301069 LDB: TIME 59527.6 LOAD: AVG 0.301069 MAX 0.325409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59527.6 LOAD: AVG 0.301069 MAX 0.325409 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59527.6 LOAD: AVG 0.301069 MAX 0.318804 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59527.6 LDB: =============== DONE WITH MIGRATION ================ 59527.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47812000 -251.287 -83.7789 -268.434 -83.7789 -265.665 -13.4911 -268.434 -13.4911 -138.509 GPRESSURE: 47812000 -162.998 -244.03 -393.333 -92.3667 -170.415 -78.0076 -298.835 125.763 -222.199 PRESSAVG: 47812000 22.362 -32.6754 -33.0436 -32.6754 -9.34003 -23.391 -33.0436 -23.391 -8.28273 GPRESSAVG: 47812000 22.263 -34.5812 -32.2657 -35.0729 -10.485 -23.3184 -35.011 -22.2709 -6.60271 TIMING: 47812000 CPU: 59528, 0.00894615/step Wall: 59528, 0.00894615/step, 5.43727 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47812000 1841.8626 10370.8955 6822.8586 83.0795 -67543.4686 -699.3175 0.0000 0.0000 21998.6060 -27125.4838 310.8734 -49124.0898 -26948.6085 309.3318 -218.4867 -185.2038 311271.4170 1.5797 1.7251 PRESSURE: 47812500 -745.548 18.0372 158.384 18.0372 -193.492 -416.979 158.384 -416.979 522.91 GPRESSURE: 47812500 -593.203 42.29 281.325 -121.412 -148.751 -482.71 -7.79088 -206.438 390.694 PRESSAVG: 47812500 -21.4846 -15.4774 -0.90431 -15.4774 55.3432 48.5186 -0.90431 48.5186 -3.27517 GPRESSAVG: 47812500 -21.8613 -14.9123 -0.64095 -16.0053 55.5861 47.6008 -1.93827 48.4776 -5.69259 TIMING: 47812500 CPU: 59532.5, 0.00888939/step Wall: 59532.5, 0.00888939/step, 5.40154 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47812500 1891.7875 10342.4843 6817.3615 79.1849 -67732.5076 -672.9741 0.0000 0.0000 22101.8144 -27172.8490 312.3319 -49274.6634 -26991.6802 311.4117 -138.7100 -117.0866 311371.7526 10.1945 9.3441 PRESSURE: 47813000 -265.791 -188.712 -136.942 -188.712 295.113 1.37185 -136.942 1.37185 -101.683 GPRESSURE: 47813000 -183.395 -217.695 -130.961 -94.2494 291.213 11.4626 -181.319 2.73975 -91.2145 PRESSAVG: 47813000 -49.8668 -41.3484 101.011 -41.3484 7.69017 -10.6469 101.011 -10.6469 2.37224 GPRESSAVG: 47813000 -50.2417 -42.1126 100.942 -40.4647 6.9176 -10.9978 106.177 -13.5926 2.96362 TIMING: 47813000 CPU: 59536.9, 0.00893084/step Wall: 59536.9, 0.00893084/step, 5.42549 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47813000 1825.4161 10367.7366 6885.4498 73.9694 -67746.4608 -722.3161 0.0000 0.0000 22001.7354 -27314.4696 310.9176 -49316.2050 -27129.2965 310.3065 -24.1204 5.5344 309581.9893 -13.2681 -13.4535 LDB: ============= START OF LOAD BALANCING ============== 59541.5 LDB: ============== END OF LOAD BALANCING =============== 59541.5 LDB: =============== DONE WITH MIGRATION ================ 59541.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59541.9 LDB: Largest compute 280 load 0.043631 is 14.6% of average load 0.299635 LDB: Average compute 0.011333 is 3.8% of average load 0.299635 LDB: TIME 59541.9 LOAD: AVG 0.299635 MAX 0.319091 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59541.9 LOAD: AVG 0.299635 MAX 0.319091 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59541.9 LOAD: AVG 0.299635 MAX 0.3176 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59541.9 LDB: =============== DONE WITH MIGRATION ================ 59541.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47813500 -59.4941 -60.8889 358.613 -60.8889 104.29 72.6869 358.613 72.6869 154.089 GPRESSURE: 47813500 111.951 -51.112 181.76 -107.675 232.802 191.481 475.25 80.44 -44.0842 PRESSAVG: 47813500 -89.0257 -64.5579 70.1188 -64.5579 82.111 -35.2637 70.1188 -35.2637 23.5134 GPRESSAVG: 47813500 -87.9787 -63.7834 72.1051 -64.2291 82.8025 -35.0312 70.0967 -35.3938 23.9259 TIMING: 47813500 CPU: 59541.4, 0.00894994/step Wall: 59541.4, 0.00894994/step, 5.43585 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47813500 1857.0859 10343.4863 6821.3478 80.0905 -67808.5981 -550.9725 0.0000 0.0000 21976.1956 -27281.3644 310.5567 -49257.5601 -27097.8408 310.1298 66.2949 100.2231 311369.4242 5.5329 6.2499 PRESSURE: 47814000 -205.06 -121.77 247.934 -121.77 -332.592 193.108 247.934 193.108 490.844 GPRESSURE: 47814000 -123.53 -278.835 279.104 -232.632 -294.169 62.8411 129.424 160.082 357.33 PRESSAVG: 47814000 -57.4594 -40.6093 18.2745 -40.6093 46.9963 -38.5794 18.2745 -38.5794 24.5192 GPRESSAVG: 47814000 -58.7066 -40.7532 18.0203 -41.3527 46.4348 -38.1908 19.0287 -36.8903 23.2717 TIMING: 47814000 CPU: 59545.9, 0.00896204/step Wall: 59545.9, 0.00896205/step, 5.44195 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47814000 1815.8097 10332.7846 6854.0619 86.0150 -67757.9751 -731.7890 0.0000 0.0000 21864.2497 -27536.8431 308.9748 -49401.0928 -27368.4518 309.1286 -15.6028 -20.1232 310611.7733 4.6853 3.6666 PRESSURE: 47814500 -504.464 89.2743 270.497 89.2743 18.8143 360.5 270.497 360.5 -396.363 GPRESSURE: 47814500 -368.775 176.675 349.555 189.181 -30.3229 347.912 356.47 41.9806 -493.463 PRESSAVG: 47814500 31.7032 -77.5805 81.162 -77.5805 -12.6944 -48.0667 81.162 -48.0667 -34.3698 GPRESSAVG: 47814500 31.4299 -79.6985 80.6814 -76.6208 -13.4061 -49.4567 80.4887 -51.2557 -33.8931 TIMING: 47814500 CPU: 59550.3, 0.00890768/step Wall: 59550.3, 0.00890768/step, 5.40771 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47814500 1855.9586 10211.4281 6829.1910 81.6998 -67818.6705 -790.9735 0.0000 0.0000 21921.2639 -27710.1026 309.7804 -49631.3665 -27537.0245 308.9651 -294.0041 -297.5204 309253.9683 -5.1203 -5.2898 LDB: ============= START OF LOAD BALANCING ============== 59555.8 LDB: ============== END OF LOAD BALANCING =============== 59555.8 LDB: =============== DONE WITH MIGRATION ================ 59555.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59556.2 LDB: Largest compute 2538 load 0.038430 is 12.8% of average load 0.300135 LDB: Average compute 0.011358 is 3.8% of average load 0.300135 LDB: TIME 59556.2 LOAD: AVG 0.300135 MAX 0.322294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59556.2 LOAD: AVG 0.300135 MAX 0.322294 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59556.2 LOAD: AVG 0.300135 MAX 0.318126 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59556.2 LDB: =============== DONE WITH MIGRATION ================ 59556.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47815000 WRITING COORDINATES TO RESTART FILE AT STEP 47815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47815000 -3.55052 -536.509 -222.824 -536.509 -180.765 -92.8185 -222.824 -92.8185 138.042 GPRESSURE: 47815000 41.3965 -428.529 -184.055 -456.043 -356.819 -286.254 -133.763 -176.656 355.026 PRESSAVG: 47815000 -29.1146 -48.5396 42.4114 -48.5396 34.9168 -40.6235 42.4114 -40.6235 -4.03681 GPRESSAVG: 47815000 -31.238 -45.2519 42.619 -49.0453 35.2648 -40.9148 42.4581 -39.8979 -3.97933 TIMING: 47815000 CPU: 59554.8, 0.00898453/step Wall: 59554.8, 0.00898453/step, 5.45311 hours remaining, 3763.128906 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: 47815000 1868.4805 10521.6921 6854.7503 70.3614 -67790.7876 -691.0351 0.0000 0.0000 21778.0053 -27388.5332 307.7560 -49166.5385 -27221.7035 308.0215 -15.4244 13.2010 311165.1074 0.5885 0.0158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47815000 PRESSURE: 47815500 -276.687 11.6717 138.371 11.6717 46.2462 -232.001 138.371 -232.001 -38.6887 GPRESSURE: 47815500 -221.16 -82.4485 390.028 173.879 84.0936 -152.201 30.3757 -351.443 -72.0112 PRESSAVG: 47815500 -65.6844 -12.3445 -1.55627 -12.3445 23.2342 -34.6136 -1.55627 -34.6136 59.4572 GPRESSAVG: 47815500 -69.043 -14.1935 -1.12094 -14.2612 23.9744 -33.5986 -2.58604 -34.773 60.1867 TIMING: 47815500 CPU: 59559.3, 0.00892427/step Wall: 59559.3, 0.00892427/step, 5.4153 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47815500 1869.6518 10318.3690 6787.0134 82.4638 -68125.9904 -487.2353 0.0000 0.0000 22029.1192 -27526.6084 311.3046 -49555.7276 -27355.1217 309.4853 -89.7099 -69.6927 309415.5291 5.6690 5.0394 PRESSURE: 47816000 344.461 -60.3016 155.506 -60.3016 156.863 -60.5808 155.506 -60.5808 -450.156 GPRESSURE: 47816000 340.473 -13.8187 96.4408 -180.317 192.231 2.70184 338.673 -170.699 -430.805 PRESSAVG: 47816000 84.8124 -39.7829 23.1085 -39.7829 -36.5333 -3.80887 23.1085 -3.80887 -25.4013 GPRESSAVG: 47816000 87.5119 -39.669 20.7985 -36.2312 -37.3565 -5.44926 21.882 -3.2644 -24.2108 TIMING: 47816000 CPU: 59563.7, 0.00889417/step Wall: 59563.7, 0.00889417/step, 5.3958 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47816000 1860.8001 10319.0766 6801.3802 74.5674 -67681.2122 -622.7359 0.0000 0.0000 21777.8953 -27470.2285 307.7544 -49248.1238 -27312.4958 309.5782 17.0557 33.9666 311993.2755 7.6259 8.6482 PRESSURE: 47816500 17.079 -247.478 372.413 -247.478 283.273 -187.607 372.413 -187.607 175.761 GPRESSURE: 47816500 47.0571 -125.844 416.574 -229.966 329.363 -91.4437 198.44 -274.633 229.135 PRESSAVG: 47816500 31.0218 5.94729 -8.82321 5.94729 -10.528 -85.3204 -8.82321 -85.3204 -12.7095 GPRESSAVG: 47816500 30.4645 5.09427 -7.41808 4.33145 -11.1852 -84.3696 -7.79104 -85.6721 -12.6838 TIMING: 47816500 CPU: 59568.2, 0.00887379/step Wall: 59568.2, 0.00887379/step, 5.3822 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47816500 1899.1039 10450.4275 6802.8658 80.6266 -67914.3357 -615.8426 0.0000 0.0000 21904.3398 -27392.8146 309.5413 -49297.1544 -27222.5041 308.9559 158.7045 201.8515 310381.7261 2.5948 2.1985 LDB: ============= START OF LOAD BALANCING ============== 59570.1 LDB: ============== END OF LOAD BALANCING =============== 59570.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59570.1 LDB: ============= START OF LOAD BALANCING ============== 59570.5 LDB: Largest compute 280 load 0.038937 is 12.9% of average load 0.301608 LDB: Average compute 0.011371 is 3.8% of average load 0.301608 LDB: TIME 59570.5 LOAD: AVG 0.301608 MAX 0.323201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59570.5 LOAD: AVG 0.301608 MAX 0.323201 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59570.5 LOAD: AVG 0.301608 MAX 0.319167 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59570.5 LDB: =============== DONE WITH MIGRATION ================ 59570.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47817000 484.807 103.167 366.328 103.167 406.945 -189.334 366.328 -189.334 -421.997 GPRESSURE: 47817000 280.942 159.33 198.245 -172.914 442.121 -119.646 281.29 -74.6154 -237.759 PRESSAVG: 47817000 33.4379 -0.928076 51.7395 -0.928076 31.5755 -34.7954 51.7395 -34.7954 32.0299 GPRESSAVG: 47817000 32.9105 -4.30538 51.4865 0.735119 32.4589 -35.4169 52.4559 -34.3935 32.078 TIMING: 47817000 CPU: 59572.7, 0.00898389/step Wall: 59572.7, 0.00898389/step, 5.44773 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47817000 1782.2808 10352.8381 6782.7734 85.7532 -67654.8625 -730.8329 0.0000 0.0000 21989.2753 -27392.7746 310.7416 -49382.0499 -27212.2038 310.0166 156.5850 161.7680 310618.6699 32.3478 32.4825 PRESSURE: 47817500 -347.752 117.765 351.881 117.765 -330.789 129.053 351.881 129.053 -396.782 GPRESSURE: 47817500 -324.96 24.0208 505.505 182.089 -324.851 145.328 404.71 68.4375 -429.848 PRESSAVG: 47817500 25.351 -3.81539 -18.7953 -3.81539 25.7737 67.95 -18.7953 67.95 23.2599 GPRESSAVG: 47817500 24.3046 -3.92626 -17.5489 -3.66401 27.1163 68.8708 -18.4635 66.8332 22.8628 TIMING: 47817500 CPU: 59577.1, 0.00891383/step Wall: 59577.1, 0.00891383/step, 5.40401 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47817500 1901.2883 10416.8390 6797.5998 87.3562 -67589.6287 -841.5232 0.0000 0.0000 21919.4428 -27308.6259 309.7547 -49228.0687 -27139.3022 309.7908 -358.4408 -359.8863 310416.5930 24.7948 24.7612 PRESSURE: 47818000 -328.888 -194.801 -273.817 -194.801 -433.888 47.9617 -273.817 47.9617 85.8039 GPRESSURE: 47818000 -211.92 -336.326 -190.075 -204.906 -450.5 -58.259 -327.216 -103.836 138.032 PRESSAVG: 47818000 -7.30242 -56.2002 18.8221 -56.2002 -9.35605 14.543 18.8221 14.543 -4.41905 GPRESSAVG: 47818000 -6.6679 -57.1552 18.3932 -57.3401 -9.28452 14.1981 20.1933 14.205 -3.79792 TIMING: 47818000 CPU: 59581.6, 0.0089571/step Wall: 59581.6, 0.0089571/step, 5.429 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47818000 1880.4794 10450.1833 6857.6074 85.8716 -67939.0415 -551.7042 0.0000 0.0000 22033.4026 -27183.2015 311.3651 -49216.6041 -27008.7713 310.7419 -225.6575 -174.7958 310738.7086 -7.0258 -6.5834 LDB: ============= START OF LOAD BALANCING ============== 59584.4 LDB: ============== END OF LOAD BALANCING =============== 59584.4 LDB: =============== DONE WITH MIGRATION ================ 59584.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59584.8 LDB: Largest compute 2471 load 0.037562 is 12.5% of average load 0.300138 LDB: Average compute 0.011366 is 3.8% of average load 0.300138 LDB: TIME 59584.8 LOAD: AVG 0.300138 MAX 0.325155 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59584.8 LOAD: AVG 0.300138 MAX 0.325155 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59584.8 LOAD: AVG 0.300138 MAX 0.317949 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59584.8 LDB: =============== DONE WITH MIGRATION ================ 59584.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47818500 -187.798 -235.168 -152.278 -235.168 162.252 315.206 -152.278 315.206 -191.268 GPRESSURE: 47818500 -7.23177 -153.27 -143.84 -283.88 146.623 281.874 188.567 82.819 -310.22 PRESSAVG: 47818500 -69.5094 -53.892 6.31296 -53.892 69.8133 -3.68219 6.31296 -3.68219 -16.7708 GPRESSAVG: 47818500 -68.8352 -52.6878 4.55467 -54.3637 69.1852 -2.09124 5.80838 -5.86328 -16.2515 TIMING: 47818500 CPU: 59586.1, 0.00894212/step Wall: 59586.1, 0.00894212/step, 5.41868 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47818500 1876.9570 10446.9001 6848.7906 85.0127 -67591.2188 -804.1135 0.0000 0.0000 21968.8258 -27168.8461 310.4526 -49137.6719 -26996.8996 310.7282 -72.2712 -56.9427 310148.2933 -5.4890 -5.3005 PRESSURE: 47819000 -113.885 116.885 382.627 116.885 -184.019 227.38 382.627 227.38 473.411 GPRESSURE: 47819000 16.81 21.6154 308.632 80.6552 -150.669 287.32 261.001 116.967 369.15 PRESSAVG: 47819000 -26.9585 -57.4506 8.08135 -57.4506 31.7381 22.6147 8.08135 22.6147 -23.7264 GPRESSAVG: 47819000 -27.7949 -59.5208 8.35801 -56.8146 32.4437 20.9558 9.58087 23.8939 -23.0771 TIMING: 47819000 CPU: 59590.6, 0.0089943/step Wall: 59590.6, 0.00899431/step, 5.44905 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47819000 1853.8355 10394.4658 6773.5324 83.6859 -67677.8437 -529.9100 0.0000 0.0000 22029.2793 -27072.9549 311.3069 -49102.2342 -26900.2604 310.4206 58.5024 78.4305 310643.5674 -6.3156 -6.1428 PRESSURE: 47819500 582.329 493.793 -416.371 493.793 267.471 265.681 -416.371 265.681 162.943 GPRESSURE: 47819500 491.34 200.346 -559.24 319.307 304.726 233.439 -502.375 213.659 276.357 PRESSAVG: 47819500 -4.47397 -6.1635 66.8806 -6.1635 26.79 15.034 66.8806 15.034 -20.7496 GPRESSAVG: 47819500 -3.88369 -4.5638 64.8725 -7.74412 26.727 16.7798 66.8818 15.8755 -21.4126 TIMING: 47819500 CPU: 59595, 0.00889546/step Wall: 59595, 0.00889546/step, 5.38793 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47819500 1897.2076 10281.4671 6814.6210 77.0788 -67596.0560 -621.8298 0.0000 0.0000 22033.2933 -27114.2181 311.3636 -49147.5113 -26938.3778 310.6065 337.5811 357.4741 310645.6073 0.5221 0.4769 LDB: ============= START OF LOAD BALANCING ============== 59598.7 LDB: ============== END OF LOAD BALANCING =============== 59598.7 LDB: =============== DONE WITH MIGRATION ================ 59598.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59599.1 LDB: Largest compute 280 load 0.041584 is 13.8% of average load 0.301217 LDB: Average compute 0.011345 is 3.8% of average load 0.301217 LDB: TIME 59599.1 LOAD: AVG 0.301217 MAX 0.32674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59599.1 LOAD: AVG 0.301217 MAX 0.32674 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59599.1 LOAD: AVG 0.301217 MAX 0.318989 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59599.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59599.1 WRITING COORDINATES TO DCD FILE AT STEP 47820000 WRITING COORDINATES TO RESTART FILE AT STEP 47820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47820000 794.841 168.501 -169.648 168.501 -255.737 -158.094 -169.648 -158.094 -133.419 GPRESSURE: 47820000 726.188 29.0174 -135.438 277.56 -90.4651 -144.3 -298.342 24.4113 -173.242 PRESSAVG: 47820000 35.8798 35.0206 -17.3623 35.0206 -28.5467 17.4345 -17.3623 17.4345 -20.8198 GPRESSAVG: 47820000 34.7998 33.2254 -16.7126 35.0634 -26.768 16.7198 -16.1675 16.2665 -21.3707 TIMING: 47820000 CPU: 59599.5, 0.00896798/step Wall: 59599.5, 0.00896798/step, 5.43061 hours remaining, 3763.128906 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: 47820000 1907.6803 10287.2010 6817.7406 75.4779 -67686.0397 -585.4901 0.0000 0.0000 22173.6016 -27009.8284 313.3464 -49183.4301 -26835.1313 311.0227 135.2282 154.1603 311149.8507 -4.4956 -4.4463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47820000 PRESSURE: 47820500 571.552 91.4672 -281.514 91.4672 -22.1541 -39.5162 -281.514 -39.5162 237.732 GPRESSURE: 47820500 484.487 -103.952 -404.827 215.675 126.367 108.326 -134.851 -87.9724 294.732 PRESSAVG: 47820500 -0.583647 -28.7271 8.00428 -28.7271 -77.2696 -22.7252 8.00428 -22.7252 -11.7254 GPRESSAVG: 47820500 -2.13474 -27.6571 6.21973 -31.0295 -77.7774 -23.2007 7.20295 -24.3113 -11.8242 TIMING: 47820500 CPU: 59603.9, 0.00888567/step Wall: 59603.9, 0.00888567/step, 5.37953 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47820500 1816.4905 10295.2569 6849.8304 90.9963 -67666.8110 -591.4851 0.0000 0.0000 22077.0111 -27128.7109 311.9814 -49205.7219 -26955.1299 310.8797 262.3768 301.8621 312335.9190 -29.8595 -30.5788 PRESSURE: 47821000 -170.272 -70.0453 -621.578 -70.0453 128.406 161.256 -621.578 161.256 -121.261 GPRESSURE: 47821000 -229.083 -28.1055 -511.28 94.5414 22.3764 231.2 -565.07 157.905 -0.828193 PRESSAVG: 47821000 28.219 11.6029 -9.88344 11.6029 12.5632 18.5357 -9.88344 18.5357 -3.11424 GPRESSAVG: 47821000 30.0792 9.77098 -9.44444 15.4573 13.5845 17.2222 -8.83772 19.6414 -2.98296 TIMING: 47821000 CPU: 59608.4, 0.00895821/step Wall: 59608.4, 0.00895821/step, 5.4222 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47821000 1875.6398 10353.2283 6781.1874 88.0362 -67665.1431 -673.1354 0.0000 0.0000 22071.6515 -27168.5352 311.9057 -49240.1867 -26989.5127 311.4970 -54.3758 -69.1783 311222.2403 12.5560 13.5602 LDB: ============= START OF LOAD BALANCING ============== 59613 LDB: ============== END OF LOAD BALANCING =============== 59613 LDB: =============== DONE WITH MIGRATION ================ 59613 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59613.4 LDB: Largest compute 280 load 0.037951 is 12.6% of average load 0.300187 LDB: Average compute 0.011382 is 3.8% of average load 0.300187 LDB: TIME 59613.4 LOAD: AVG 0.300187 MAX 0.327023 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59613.4 LOAD: AVG 0.300187 MAX 0.327023 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59613.4 LOAD: AVG 0.300187 MAX 0.317761 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59613.4 LDB: =============== DONE WITH MIGRATION ================ 59613.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47821500 -476.495 -99.9605 -26.571 -99.9605 652.292 -178.839 -26.571 -178.839 -11.6365 GPRESSURE: 47821500 -359.503 4.6449 18.1065 -351.198 351.055 -172.986 -13.5909 -65.9387 128.159 PRESSAVG: 47821500 20.8521 -6.59861 2.33876 -6.59861 -2.87316 10.9632 2.33876 10.9632 30.02 GPRESSAVG: 47821500 21.5534 -5.18985 1.29903 -7.62028 -3.90959 11.5061 2.68832 12.0796 29.0195 TIMING: 47821500 CPU: 59612.9, 0.00888407/step Wall: 59612.9, 0.00888407/step, 5.37609 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47821500 1903.6263 10426.2001 6870.5169 93.3582 -67801.0652 -639.8859 0.0000 0.0000 22041.0626 -27106.1869 311.4734 -49147.2495 -26935.9956 310.8155 54.7199 39.9033 310779.7347 15.9996 15.5544 PRESSURE: 47822000 480.817 130.997 -355.075 130.997 -393.3 -341.188 -355.075 -341.188 -219.128 GPRESSURE: 47822000 319.206 141.083 -308.234 -132.535 -243.589 -210.011 -135.714 -231.988 -222.18 PRESSAVG: 47822000 -18.5001 0.669616 -5.72985 0.669616 56.9885 -0.849866 -5.72985 -0.849866 9.51653 GPRESSAVG: 47822000 -18.15 -1.31962 -5.91192 -0.553019 56.6189 -1.73543 -8.38026 -0.179451 10.5946 TIMING: 47822000 CPU: 59617.3, 0.0089113/step Wall: 59617.3, 0.0089113/step, 5.39134 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47822000 1871.6483 10457.3057 6773.9903 86.6561 -67664.0793 -687.1624 0.0000 0.0000 22151.3037 -27010.3375 313.0313 -49161.6412 -26843.2435 310.4868 -43.8702 -48.8544 310436.0967 16.0016 16.3545 PRESSURE: 47822500 -8.11017 70.9817 -92.3849 70.9817 -709.642 4.28339 -92.3849 4.28339 -456.066 GPRESSURE: 47822500 -149.7 107.603 -20.4863 30.0704 -533.151 92.9488 -255.198 119.477 -424.122 PRESSAVG: 47822500 -15.164 36.3626 67.9188 36.3626 -10.4649 29.8054 67.9188 29.8054 11.2725 GPRESSAVG: 47822500 -13.5523 39.6025 65.888 35.6835 -12.3317 30.7704 68.3967 27.8781 8.46293 TIMING: 47822500 CPU: 59621.7, 0.00883507/step Wall: 59621.7, 0.00883507/step, 5.34399 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47822500 1818.6499 10378.0179 6845.6649 81.4958 -67780.0520 -696.1924 0.0000 0.0000 22058.9827 -27293.4332 311.7266 -49352.4158 -27111.4129 310.4159 -391.2725 -368.9910 311183.6379 -4.7855 -5.8070 LDB: ============= START OF LOAD BALANCING ============== 59627.2 LDB: ============== END OF LOAD BALANCING =============== 59627.2 LDB: =============== DONE WITH MIGRATION ================ 59627.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59627.6 LDB: Largest compute 2483 load 0.039684 is 13.2% of average load 0.299518 LDB: Average compute 0.011306 is 3.8% of average load 0.299518 LDB: TIME 59627.6 LOAD: AVG 0.299518 MAX 0.325021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59627.6 LOAD: AVG 0.299518 MAX 0.325021 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59627.6 LOAD: AVG 0.299518 MAX 0.317113 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59627.6 LDB: =============== DONE WITH MIGRATION ================ 59627.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47823000 -33.7668 138.536 44.2802 138.536 721.287 -213.746 44.2802 -213.746 89.3977 GPRESSURE: 47823000 118.52 196.715 121.387 -39.1624 608.925 52.0216 -128.18 -272.092 108.831 PRESSAVG: 47823000 -49.4145 42.8807 14.5238 42.8807 -3.20453 -46.8055 14.5238 -46.8055 -11.9767 GPRESSAVG: 47823000 -50.4435 44.6822 14.0236 43.8308 -3.56027 -47.1327 12.6363 -47.0559 -8.77986 TIMING: 47823000 CPU: 59626.2, 0.00892619/step Wall: 59626.2, 0.00892619/step, 5.39786 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47823000 1873.6203 10314.7441 6800.4971 82.0004 -67985.7276 -385.1026 0.0000 0.0000 21959.1975 -27340.7707 310.3165 -49299.9682 -27163.0442 309.9364 258.9726 278.7585 312234.6386 -21.5319 -20.9279 PRESSURE: 47823500 17.7271 -237.89 31.7858 -237.89 -90.6284 59.9845 31.7858 59.9845 512.286 GPRESSURE: 47823500 142.15 -45.437 -128.034 -195.393 6.23931 -140.5 97.1271 -4.84874 362.013 PRESSAVG: 47823500 40.8429 19.338 -72.9193 19.338 -31.4677 9.34303 -72.9193 9.34303 18.0594 GPRESSAVG: 47823500 40.6333 19.945 -73.4031 19.5681 -30.7173 8.15245 -72.6944 9.58333 17.5325 TIMING: 47823500 CPU: 59630.6, 0.00889018/step Wall: 59630.6, 0.00889018/step, 5.37485 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47823500 1850.1313 10202.0530 6821.1710 72.5815 -67658.0096 -615.6974 0.0000 0.0000 21922.4461 -27405.3242 309.7972 -49327.7703 -27227.1103 309.5013 146.4616 170.1341 311197.4559 9.1448 9.1495 PRESSURE: 47824000 -237.246 93.0336 133.044 93.0336 -274.551 -243.137 133.044 -243.137 -22.9515 GPRESSURE: 47824000 -133.869 251.354 21.2756 165.13 -247.002 -157.907 104.708 -110.368 -43.2087 PRESSAVG: 47824000 11.8349 -7.80482 19.7559 -7.80482 39.8791 -5.8898 19.7559 -5.8898 7.86156 GPRESSAVG: 47824000 12.6929 -6.79602 18.7603 -8.40773 38.384 -5.96609 21.7207 -4.12551 9.52742 TIMING: 47824000 CPU: 59635.1, 0.00889424/step Wall: 59635.1, 0.00889424/step, 5.37607 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47824000 1903.0724 10275.8043 6821.1026 95.6680 -67416.7135 -699.5343 0.0000 0.0000 21913.7811 -27106.8195 309.6747 -49020.6006 -26940.6486 310.1133 -178.2496 -141.3599 311475.4140 19.8585 20.2014 PRESSURE: 47824500 -539.914 -142.282 116.696 -142.282 -276.982 307.607 116.696 307.607 -97.9592 GPRESSURE: 47824500 -491.464 -26.7819 -18.3707 -198.102 -310.293 444.188 168.315 182.076 -61.4552 PRESSAVG: 47824500 -39.863 8.9908 -31.6071 8.9908 28.6426 47.6625 -31.6071 47.6625 12.9163 GPRESSAVG: 47824500 -42.9975 5.63488 -33.6929 12.0942 28.2801 47.9383 -31.3627 47.2613 10.1228 TIMING: 47824500 CPU: 59639.5, 0.00888529/step Wall: 59639.5, 0.00888529/step, 5.36943 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47824500 1876.9430 10284.1851 6906.7753 75.1587 -67554.4946 -665.2712 0.0000 0.0000 21967.4251 -27109.2786 310.4328 -49076.7037 -26932.9706 310.6535 -304.9518 -287.7373 311643.3423 0.5653 -1.5315 LDB: ============= START OF LOAD BALANCING ============== 59641.5 LDB: ============== END OF LOAD BALANCING =============== 59641.5 LDB: =============== DONE WITH MIGRATION ================ 59641.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59641.8 LDB: Largest compute 280 load 0.039072 is 13.0% of average load 0.300944 LDB: Average compute 0.011348 is 3.8% of average load 0.300944 LDB: TIME 59641.8 LOAD: AVG 0.300944 MAX 0.322919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59641.8 LOAD: AVG 0.300944 MAX 0.322919 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59641.8 LOAD: AVG 0.300944 MAX 0.318778 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59641.8 LDB: =============== DONE WITH MIGRATION ================ 59641.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47825000 WRITING COORDINATES TO RESTART FILE AT STEP 47825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47825000 108.267 -235.127 36.2197 -235.127 -216.977 260.407 36.2197 260.407 -164.942 GPRESSURE: 47825000 -6.85357 -128.461 1.63711 -180.137 -190.851 87.4116 -80.5339 198.337 -78.3248 PRESSAVG: 47825000 15.3509 42.8982 12.3959 42.8982 32.6035 4.65253 12.3959 4.65253 13.0159 GPRESSAVG: 47825000 14.8307 42.9254 13.262 41.6234 33.4461 4.96828 13.4426 4.80035 13.8511 TIMING: 47825000 CPU: 59644, 0.00900847/step Wall: 59644, 0.00900848/step, 5.44262 hours remaining, 3763.128906 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: 47825000 1892.4449 10284.4407 6773.3971 84.5428 -67745.8343 -563.1170 0.0000 0.0000 21956.7463 -27317.3797 310.2819 -49274.1259 -27133.8704 310.2683 -91.2175 -92.0097 311390.8303 20.3235 20.7093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47825000 PRESSURE: 47825500 205.322 117.305 -188.51 117.305 -99.995 57.4572 -188.51 57.4572 103.076 GPRESSURE: 47825500 122.609 226.239 -255.414 -8.67655 65.5934 6.55593 -151.909 244.189 0.723992 PRESSAVG: 47825500 28.6467 -2.17999 43.236 -2.17999 -81.1071 -26.9663 43.236 -26.9663 -6.98527 GPRESSAVG: 47825500 28.6017 -1.81601 43.7376 -1.12214 -82.3846 -25.5382 44.3376 -27.8982 -6.49407 TIMING: 47825500 CPU: 59648.5, 0.00885685/step Wall: 59648.5, 0.00885685/step, 5.34978 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47825500 1831.1063 10292.2898 6851.3233 93.6769 -67446.0918 -694.4849 0.0000 0.0000 21977.7019 -27094.4786 310.5780 -49072.1805 -26918.2831 309.8500 69.4677 62.9756 311496.6788 -19.8152 -20.0923 PRESSURE: 47826000 124.891 97.8777 -108.436 97.8777 39.6359 -256.919 -108.436 -256.919 85.78 GPRESSURE: 47826000 170.174 128.048 30.6972 169.966 -48.4739 -204.286 -94.1375 -289.469 212.813 PRESSAVG: 47826000 69.1466 -85.2324 -39.8641 -85.2324 -73.7142 71.1837 -39.8641 71.1837 4.84971 GPRESSAVG: 47826000 71.0477 -82.9769 -40.6133 -87.8549 -75.3338 71.9316 -40.9319 74.3214 5.30598 TIMING: 47826000 CPU: 59652.9, 0.00890506/step Wall: 59652.9, 0.00890506/step, 5.37767 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47826000 1922.0606 10443.7099 6860.7904 82.6004 -67486.1192 -648.1599 0.0000 0.0000 22060.3760 -26764.7420 311.7463 -48825.1180 -26598.3857 310.9730 83.4357 111.5042 310994.8876 0.0940 0.3400 LDB: ============= START OF LOAD BALANCING ============== 59655.8 LDB: ============== END OF LOAD BALANCING =============== 59655.8 LDB: =============== DONE WITH MIGRATION ================ 59655.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59656.1 LDB: Largest compute 280 load 0.038872 is 12.9% of average load 0.300500 LDB: Average compute 0.011351 is 3.8% of average load 0.300500 LDB: TIME 59656.1 LOAD: AVG 0.3005 MAX 0.322432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59656.1 LOAD: AVG 0.3005 MAX 0.322432 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59656.1 LOAD: AVG 0.3005 MAX 0.318356 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59656.1 LDB: =============== DONE WITH MIGRATION ================ 59656.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47826500 -406.459 -312.542 52.298 -312.542 260.074 243.756 52.298 243.756 -116.497 GPRESSURE: 47826500 -311.205 -410.343 -56.2759 -209.401 111.06 164.504 38.3993 235.258 -71.1435 PRESSAVG: 47826500 -6.54956 16.587 -2.4727 16.587 -42.6666 -7.17515 -2.4727 -7.17515 15.5467 GPRESSAVG: 47826500 -6.22215 14.3893 -0.97829 17.8463 -42.4226 -8.9614 -1.85243 -7.67194 15.0075 TIMING: 47826500 CPU: 59657.4, 0.00892722/step Wall: 59657.4, 0.00892722/step, 5.38981 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47826500 1893.5824 10428.2100 6880.0735 76.1945 -67618.7738 -603.6607 0.0000 0.0000 21988.4339 -26955.9402 310.7297 -48944.3740 -26778.9806 311.5848 -87.6272 -90.4293 312553.8662 -11.2232 -11.2124 PRESSURE: 47827000 -353.721 -22.5781 -171.525 -22.5781 374.808 201.859 -171.525 201.859 409.831 GPRESSURE: 47827000 -268.277 169.006 -109.61 5.61745 351.786 80.1169 -122.424 -122.083 474.68 PRESSAVG: 47827000 19.0916 -6.18596 20.9562 -6.18596 -31.7631 -3.92052 20.9562 -3.92052 9.48004 GPRESSAVG: 47827000 21.3211 -6.12429 21.3993 -6.70034 -30.0734 -2.67078 21.6181 -3.98263 9.47171 TIMING: 47827000 CPU: 59661.8, 0.00882877/step Wall: 59661.8, 0.00882877/step, 5.32914 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47827000 1851.4847 10419.3030 6893.8194 91.0105 -67944.4961 -463.2571 0.0000 0.0000 21916.1291 -27236.0065 309.7079 -49152.1357 -27054.5758 309.8096 143.6392 186.0627 310540.0477 -1.0638 0.2398 PRESSURE: 47827500 484.904 -207.207 274.036 -207.207 -70.3899 -224.863 274.036 -224.863 160.468 GPRESSURE: 47827500 468.861 -311.305 300.986 -26.4894 -66.5831 -229.23 312.403 -372.858 229.098 PRESSAVG: 47827500 18.8187 14.9371 14.3374 14.9371 -29.8052 -29.3181 14.3374 -29.3181 6.93414 GPRESSAVG: 47827500 18.5252 15.1572 15.5289 16.6822 -31.0619 -30.7348 14.5496 -30.1842 9.73421 TIMING: 47827500 CPU: 59666.2, 0.00883758/step Wall: 59666.2, 0.00883758/step, 5.33323 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47827500 1873.0105 10409.2591 6816.4898 88.5659 -67753.6881 -416.4975 0.0000 0.0000 21860.4407 -27122.4196 308.9209 -48982.8603 -26958.1679 310.7259 191.6607 210.4586 312053.6246 -1.3508 -0.9342 LDB: ============= START OF LOAD BALANCING ============== 59669.9 LDB: ============== END OF LOAD BALANCING =============== 59669.9 LDB: =============== DONE WITH MIGRATION ================ 59669.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59670.3 LDB: Largest compute 113 load 0.039070 is 13.0% of average load 0.299461 LDB: Average compute 0.011319 is 3.8% of average load 0.299461 LDB: TIME 59670.3 LOAD: AVG 0.299461 MAX 0.319337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59670.3 LOAD: AVG 0.299461 MAX 0.319337 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59670.3 LOAD: AVG 0.299461 MAX 0.31687 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59670.3 LDB: =============== DONE WITH MIGRATION ================ 59670.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47828000 -215.094 -26.3712 -27.1955 -26.3712 -314.923 224.637 -27.1955 224.637 -127.082 GPRESSURE: 47828000 -176.839 19.7224 -127.786 -206.653 -355.438 125.874 -88.3209 293.071 -96.5328 PRESSAVG: 47828000 23.9421 -1.23413 -50.6512 -1.23413 -35.1149 -37.27 -50.6512 -37.27 -11.1447 GPRESSAVG: 47828000 24.5835 1.04975 -51.8309 -0.396321 -35.5376 -37.3289 -50.6544 -36.3403 -10.3466 TIMING: 47828000 CPU: 59670.7, 0.00888441/step Wall: 59670.7, 0.00888441/step, 5.36026 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47828000 1937.7232 10376.6415 6808.3752 87.6875 -67900.9730 -398.6795 0.0000 0.0000 22188.4833 -26900.7419 313.5567 -49089.2252 -26719.1250 310.8759 -219.0329 -209.6032 311329.3080 -7.4392 -7.1002 PRESSURE: 47828500 107.492 -432.574 15.2909 -432.574 -6.42994 -170.416 15.2909 -170.416 -294.657 GPRESSURE: 47828500 120.781 -221.21 -81.789 -476.606 -19.8708 -148.752 -16.4445 -358.521 -207.89 PRESSAVG: 47828500 33.1396 -27.4031 -12.2917 -27.4031 -21.6035 0.705088 -12.2917 0.705088 5.78874 GPRESSAVG: 47828500 33.2479 -26.726 -11.847 -28.0465 -20.3681 1.80915 -11.8612 3.41012 6.99048 TIMING: 47828500 CPU: 59675.1, 0.00890994/step Wall: 59675.1, 0.00890994/step, 5.37443 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47828500 1849.4844 10405.3167 6854.9650 78.8563 -67611.6707 -668.3514 0.0000 0.0000 22136.8570 -26954.5426 312.8271 -49091.3997 -26771.8298 311.2532 -64.5316 -35.6599 311681.6479 5.7750 6.6234 PRESSURE: 47829000 -14.144 127.516 266.55 127.516 378.048 300.246 266.55 300.246 175.588 GPRESSURE: 47829000 -116.562 265.374 98.0703 168.25 390.239 250.313 36.1827 237.439 312.286 PRESSAVG: 47829000 60.0924 -19.0238 -52.5233 -19.0238 -29.3816 -3.7637 -52.5233 -3.7637 21.9032 GPRESSAVG: 47829000 60.5801 -17.7562 -53.309 -20.4404 -29.397 -3.76352 -52.9976 -5.37014 21.0017 TIMING: 47829000 CPU: 59679.5, 0.00886529/step Wall: 59679.5, 0.00886529/step, 5.34626 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47829000 1880.1258 10460.2987 6856.8317 74.7254 -68153.8406 -331.8582 0.0000 0.0000 22080.8187 -27132.8984 312.0352 -49213.7171 -26964.3544 310.9512 179.8308 195.3209 309485.7768 17.5380 17.3949 LDB: ============= START OF LOAD BALANCING ============== 59684.1 LDB: ============== END OF LOAD BALANCING =============== 59684.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59684.1 LDB: ============= START OF LOAD BALANCING ============== 59684.5 LDB: Largest compute 2540 load 0.039373 is 13.1% of average load 0.300991 LDB: Average compute 0.011365 is 3.8% of average load 0.300991 LDB: TIME 59684.5 LOAD: AVG 0.300991 MAX 0.323171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59684.5 LOAD: AVG 0.300991 MAX 0.323171 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59684.5 LOAD: AVG 0.300991 MAX 0.319036 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59684.5 LDB: =============== DONE WITH MIGRATION ================ 59684.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47829500 142.212 -210.775 85.3342 -210.775 -857.864 -430.514 85.3342 -430.514 -43.0606 GPRESSURE: 47829500 -65.2636 -242.665 -51.9317 -243.126 -715.22 -386.761 276.589 -270.861 61.8912 PRESSAVG: 47829500 3.29023 21.4138 -36.9126 21.4138 -67.6695 -26.1561 -36.9126 -26.1561 -33.8966 GPRESSAVG: 47829500 2.60662 20.291 -36.9464 24.0908 -67.9039 -27.9859 -36.4281 -24.3485 -30.5998 TIMING: 47829500 CPU: 59684, 0.00888474/step Wall: 59684, 0.00888474/step, 5.35676 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47829500 1931.5920 10393.4521 6839.1434 75.0712 -67629.9856 -651.2656 0.0000 0.0000 21891.4529 -27150.5397 309.3592 -49041.9926 -26980.1817 310.6611 -252.9042 -239.5309 310792.5464 -32.7586 -31.9657 WRITING COORDINATES TO DCD FILE AT STEP 47830000 WRITING COORDINATES TO RESTART FILE AT STEP 47830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47830000 -469.59 140.286 191.572 140.286 -60.1508 -34.4173 191.572 -34.4173 -297.391 GPRESSURE: 47830000 -473.396 96.6405 103.805 222.188 10.2238 90.6325 41.7645 -135.528 -274.425 PRESSAVG: 47830000 7.35025 27.856 0.672544 27.856 29.9015 61.6586 0.672544 61.6586 32.5715 GPRESSAVG: 47830000 7.9342 25.8977 0.805947 26.0985 29.5852 60.8452 0.0582792 59.9771 32.2625 TIMING: 47830000 CPU: 59688.4, 0.00886784/step Wall: 59688.4, 0.00886784/step, 5.34533 hours remaining, 3763.128906 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: 47830000 1894.3827 10385.7374 6816.8743 86.9545 -67726.5378 -667.2609 0.0000 0.0000 22152.5221 -27057.3278 313.0485 -49209.8499 -26888.6238 311.4862 -275.7107 -245.8657 310878.1950 23.2744 23.2606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47830000 PRESSURE: 47830500 -196.486 219.167 -246.762 219.167 -289.127 -38.3002 -246.762 -38.3002 -31.8719 GPRESSURE: 47830500 -112.456 187.119 -302.847 179.936 -250.176 84.9105 -76.2082 -383.905 -126.188 PRESSAVG: 47830500 -111.435 -24.6314 35.044 -24.6314 42.9825 6.70967 35.044 6.70967 -10.2669 GPRESSAVG: 47830500 -113.473 -22.6817 36.15 -26.0599 41.4349 5.95365 34.2657 7.45868 -9.94543 TIMING: 47830500 CPU: 59692.9, 0.00886796/step Wall: 59692.9, 0.00886796/step, 5.34418 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47830500 1878.9962 10315.3523 6826.6407 86.8074 -67486.6344 -936.0334 0.0000 0.0000 22017.8893 -27296.9820 311.1459 -49314.8714 -27129.8556 311.1058 -172.4951 -162.9400 310430.1649 -26.2398 -27.3277 LDB: ============= START OF LOAD BALANCING ============== 59698.3 LDB: ============== END OF LOAD BALANCING =============== 59698.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59698.3 LDB: ============= START OF LOAD BALANCING ============== 59698.7 LDB: Largest compute 280 load 0.041090 is 13.7% of average load 0.300274 LDB: Average compute 0.011353 is 3.8% of average load 0.300274 LDB: TIME 59698.7 LOAD: AVG 0.300274 MAX 0.323839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59698.7 LOAD: AVG 0.300274 MAX 0.323839 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59698.7 LOAD: AVG 0.300274 MAX 0.318125 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59698.7 LDB: =============== DONE WITH MIGRATION ================ 59698.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47831000 -352.894 -181.256 -128.198 -181.256 -208.895 -498.746 -128.198 -498.746 487.466 GPRESSURE: 47831000 -346.394 7.99903 -159.688 -220.204 32.7136 -509.886 7.31761 -403.265 261.831 PRESSAVG: 47831000 -43.544 -12.2103 2.96023 -12.2103 23.3965 81.6811 2.96023 81.6811 12.216 GPRESSAVG: 47831000 -44.3096 -13.794 -1.1532 -10.1252 22.1128 81.5863 6.93949 81.9879 11.7837 TIMING: 47831000 CPU: 59697.3, 0.00888788/step Wall: 59697.3, 0.00888788/step, 5.35495 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47831000 1859.6871 10316.1339 6834.4646 83.5901 -67787.6532 -546.9621 0.0000 0.0000 21859.5686 -27381.1710 308.9086 -49240.7396 -27212.4206 309.7475 -24.7741 -17.2831 310751.2444 -2.6438 -3.4710 PRESSURE: 47831500 -246.378 -150.339 266.243 -150.339 -32.5058 409.047 266.243 409.047 -491.282 GPRESSURE: 47831500 -176.338 11.0312 213.808 -130.712 -64.1416 295.232 233.137 403.069 -469.48 PRESSAVG: 47831500 17.8386 -10.2273 51.659 -10.2273 -16.7421 29.7242 51.659 29.7242 -6.80272 GPRESSAVG: 47831500 16.2427 -8.79072 52.2822 -10.4343 -17.2902 28.1344 49.845 32.0089 -7.17834 TIMING: 47831500 CPU: 59701.8, 0.00891926/step Wall: 59701.8, 0.00891926/step, 5.37262 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47831500 1935.5227 10300.4817 6821.8184 83.1904 -67877.5776 -643.6806 0.0000 0.0000 21910.0611 -27470.1839 309.6221 -49380.2450 -27285.6677 308.9951 -256.7218 -236.6533 311060.1864 -1.9021 -2.7419 PRESSURE: 47832000 101.093 78.6248 218.839 78.6248 431.625 194.376 218.839 194.376 139.889 GPRESSURE: 47832000 52.1842 202.643 147.397 134.845 266.61 333.572 325.56 184.497 306.837 PRESSAVG: 47832000 -4.46106 20.4364 38.2845 20.4364 -30.9726 58.6218 38.2845 58.6218 10.8596 GPRESSAVG: 47832000 -4.68431 20.5803 37.9108 16.2247 -31.1132 60.0701 36.509 58.3383 11.487 TIMING: 47832000 CPU: 59706.2, 0.00889673/step Wall: 59706.2, 0.00889673/step, 5.35781 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47832000 1832.2636 10284.3903 6793.2189 81.0109 -67501.5705 -716.2412 0.0000 0.0000 22077.0507 -27149.8772 311.9820 -49226.9280 -26967.4280 309.3846 224.2021 208.5437 311982.2030 -8.1914 -8.1035 PRESSURE: 47832500 391.379 236.411 535.457 236.411 -203.26 -585.298 535.457 -585.298 -638.769 GPRESSURE: 47832500 382.955 168.562 657.099 32.768 -202.462 -653.983 346.685 -460.731 -576.289 PRESSAVG: 47832500 77.2347 40.1266 -28.4723 40.1266 -31.0953 53.1852 -28.4723 53.1852 36.5425 GPRESSAVG: 47832500 76.9434 38.6193 -28.5329 38.3932 -30.0073 52.5741 -26.3613 55.8635 36.3272 TIMING: 47832500 CPU: 59710.7, 0.0089166/step Wall: 59710.7, 0.0089166/step, 5.36853 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47832500 1877.7562 10486.5595 6804.1772 90.2479 -67640.3458 -741.4507 0.0000 0.0000 21913.5370 -27209.5187 309.6713 -49123.0557 -27041.4481 310.5243 -150.2167 -131.9321 309936.3868 27.5606 27.7544 LDB: ============= START OF LOAD BALANCING ============== 59712.6 LDB: ============== END OF LOAD BALANCING =============== 59712.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59712.6 LDB: ============= START OF LOAD BALANCING ============== 59713 LDB: Largest compute 2540 load 0.037720 is 12.5% of average load 0.301941 LDB: Average compute 0.011408 is 3.8% of average load 0.301941 LDB: TIME 59713 LOAD: AVG 0.301941 MAX 0.32812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59713 LOAD: AVG 0.301941 MAX 0.32812 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59713 LOAD: AVG 0.301941 MAX 0.320041 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59713 LDB: =============== DONE WITH MIGRATION ================ 59713 Info: useSync: 1 useProxySync: 0 PRESSURE: 47833000 -741.756 293.909 -118.244 293.909 -426.643 -352.857 -118.244 -352.857 -464.332 GPRESSURE: 47833000 -651.873 281.059 -102.113 288.033 -507.255 -269.772 137.217 -192.291 -367.716 PRESSAVG: 47833000 6.19463 41.986 28.3856 41.986 -9.6854 40.4448 28.3856 40.4448 -7.35138 GPRESSAVG: 47833000 6.36497 42.9767 29.5769 42.0115 -9.59842 43.3496 29.9089 41.1709 -6.1395 TIMING: 47833000 CPU: 59715.2, 0.00897074/step Wall: 59715.2, 0.00897074/step, 5.39989 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47833000 1853.2985 10326.6277 6850.2746 71.6802 -67275.8277 -1066.4471 0.0000 0.0000 22182.8421 -27057.5517 313.4769 -49240.3938 -26892.6482 311.2810 -544.2436 -508.9480 310933.4057 -3.6141 -3.1243 PRESSURE: 47833500 299.166 -152.578 45.2072 -152.578 -402.184 231.818 45.2072 231.818 -254.662 GPRESSURE: 47833500 216.397 -307.402 87.3549 -237.882 -433.892 256.356 218.343 491.812 -41.618 PRESSAVG: 47833500 14.8658 18.5362 77.9739 18.5362 1.8702 23.7561 77.9739 23.7561 23.9057 GPRESSAVG: 47833500 13.9859 18.3602 77.2851 21.7214 1.75838 24.4285 77.4071 25.027 25.0523 TIMING: 47833500 CPU: 59719.6, 0.00894605/step Wall: 59719.6, 0.00894605/step, 5.38378 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47833500 1889.2516 10394.4667 6894.3387 92.5149 -67625.1197 -718.9404 0.0000 0.0000 21861.5382 -27211.9500 308.9364 -49073.4881 -27042.4204 311.2228 -119.2266 -86.3708 309455.6394 13.5472 13.5989 PRESSURE: 47834000 -612.067 90.7902 540.818 90.7902 169.642 122.907 540.818 122.907 -94.482 GPRESSURE: 47834000 -481.514 199.158 372.219 38.2184 82.3424 75.4393 454.435 136.038 -76.3094 PRESSAVG: 47834000 -34.229 20.9768 62.1686 20.9768 -11.3199 -40.3306 62.1686 -40.3306 -37.5556 GPRESSAVG: 47834000 -33.9614 23.1144 60.3597 19.4826 -10.5415 -42.1866 62.9284 -41.0958 -37.3014 TIMING: 47834000 CPU: 59724.1, 0.00896661/step Wall: 59724.1, 0.00896661/step, 5.39491 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47834000 1859.5649 10418.8381 6879.9200 91.4339 -67562.1265 -755.4106 0.0000 0.0000 21885.6139 -27182.1663 309.2767 -49067.7802 -27023.0627 309.9771 -178.9689 -158.4936 310947.5640 -27.7015 -27.2681 LDB: ============= START OF LOAD BALANCING ============== 59727 LDB: ============== END OF LOAD BALANCING =============== 59727 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59727 LDB: ============= START OF LOAD BALANCING ============== 59727.3 LDB: Largest compute 280 load 0.038397 is 12.8% of average load 0.300909 LDB: Average compute 0.011385 is 3.8% of average load 0.300909 LDB: TIME 59727.3 LOAD: AVG 0.300909 MAX 0.32806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59727.3 LOAD: AVG 0.300909 MAX 0.32806 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59727.3 LOAD: AVG 0.300909 MAX 0.318942 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59727.3 LDB: =============== DONE WITH MIGRATION ================ 59727.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47834500 -14.7872 -234.227 -27.1095 -234.227 -122.679 -185.222 -27.1095 -185.222 73.5375 GPRESSURE: 47834500 -27.5629 -315.56 -97.3424 131.62 -228.375 -302.76 212.021 -124.702 207.567 PRESSAVG: 47834500 -51.7098 -25.4522 -18.7217 -25.4522 51.0903 -94.5506 -18.7217 -94.5506 23.1659 GPRESSAVG: 47834500 -53.0203 -25.3221 -18.8282 -23.7815 51.849 -94.9854 -20.922 -96.6698 23.6033 TIMING: 47834500 CPU: 59728.6, 0.00899942/step Wall: 59728.6, 0.00899941/step, 5.4134 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47834500 1898.5472 10353.3969 6814.0679 91.6714 -67708.2188 -704.2823 0.0000 0.0000 21889.7540 -27365.0636 309.3352 -49254.8176 -27201.9801 310.3826 -21.3096 -16.1237 310724.2146 7.5155 7.4774 WRITING COORDINATES TO DCD FILE AT STEP 47835000 WRITING COORDINATES TO RESTART FILE AT STEP 47835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47835000 197.192 -130.439 52.9445 -130.439 -126.962 -143.623 52.9445 -143.623 -288.686 GPRESSURE: 47835000 159.265 -256.019 12.621 -138.389 -41.6711 -151.173 -89.8681 -163.799 -238.406 PRESSAVG: 47835000 80.5864 0.986189 -18.9605 0.986189 -4.12565 -78.146 -18.9605 -78.146 -22.291 GPRESSAVG: 47835000 81.5631 2.6497 -18.1958 -0.05687 -5.08199 -78.1074 -19.806 -78.3401 -23.2157 TIMING: 47835000 CPU: 59733.1, 0.00891676/step Wall: 59733.1, 0.00891676/step, 5.36244 hours remaining, 3763.128906 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: 47835000 1914.2722 10353.5514 6773.3714 86.6695 -67576.8784 -704.9306 0.0000 0.0000 21800.7297 -27353.2148 308.0771 -49153.9446 -27190.1291 308.4523 -72.8187 -40.2705 311566.4125 18.0566 17.7551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47835000 PRESSURE: 47835500 -102.738 151.827 -320.804 151.827 82.1601 78.6315 -320.804 78.6315 492.763 GPRESSURE: 47835500 101.701 34.0322 -390.638 236.746 -39.5813 -7.5478 -333.831 -40.0972 412.292 PRESSAVG: 47835500 37.466 -24.2679 8.49146 -24.2679 -50.4422 -86.4299 8.49146 -86.4299 -33.2164 GPRESSAVG: 47835500 37.8501 -24.1898 6.80378 -23.4773 -50.1791 -84.1034 10.6945 -86.116 -31.5736 TIMING: 47835500 CPU: 59737.5, 0.00887706/step Wall: 59737.5, 0.00887706/step, 5.33733 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47835500 1876.8415 10326.0344 6808.2729 83.2737 -67828.0723 -685.4119 0.0000 0.0000 21811.5357 -27607.5260 308.2298 -49419.0617 -27436.7109 308.6044 157.3948 158.1373 310295.4844 -15.3975 -14.6342 LDB: ============= START OF LOAD BALANCING ============== 59741.2 LDB: ============== END OF LOAD BALANCING =============== 59741.2 LDB: =============== DONE WITH MIGRATION ================ 59741.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59741.6 LDB: Largest compute 2483 load 0.039113 is 13.0% of average load 0.300951 LDB: Average compute 0.011328 is 3.8% of average load 0.300951 LDB: TIME 59741.6 LOAD: AVG 0.300951 MAX 0.328597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59741.6 LOAD: AVG 0.300951 MAX 0.328597 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59741.6 LOAD: AVG 0.300951 MAX 0.318811 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59741.6 LDB: =============== DONE WITH MIGRATION ================ 59741.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47836000 93.6367 -302.696 281.338 -302.696 -293.052 -166.354 281.338 -166.354 -204.247 GPRESSURE: 47836000 198.103 -143.225 351.19 -131.381 -252.151 -271.434 186.827 -72.6089 -255.516 PRESSAVG: 47836000 28.6633 23.1441 6.14399 23.1441 39.8755 -45.8246 6.14399 -45.8246 -29.5423 GPRESSAVG: 47836000 28.6159 22.1015 7.40058 22.8045 39.9782 -43.3666 1.82798 -45.2063 -30.3652 TIMING: 47836000 CPU: 59742, 0.00893146/step Wall: 59742, 0.00893146/step, 5.3688 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47836000 1869.2527 10268.5253 6877.4345 83.0172 -67739.9439 -725.1222 0.0000 0.0000 22077.2364 -27289.6000 311.9846 -49366.8364 -27123.6067 309.1423 -134.5541 -103.1881 311683.0306 12.9988 12.7430 PRESSURE: 47836500 -246.254 -235.215 485.428 -235.215 620.782 115.968 485.428 115.968 -100.35 GPRESSURE: 47836500 53.8005 -88.2019 466.324 -209.388 415.035 84.0627 599.221 31.6848 -116.225 PRESSAVG: 47836500 18.3844 -34.031 7.5993 -34.031 6.9101 19.9742 7.5993 19.9742 11.16 GPRESSAVG: 47836500 19.967 -33.7886 7.1051 -31.6758 4.35422 20.6229 7.5983 20.6764 10.8756 TIMING: 47836500 CPU: 59746.4, 0.00895155/step Wall: 59746.4, 0.00895155/step, 5.37963 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47836500 1888.4433 10286.6740 6877.0304 85.6816 -67914.5049 -503.4942 0.0000 0.0000 22032.7288 -27247.4410 311.3556 -49280.1698 -27067.0693 309.8147 91.3928 117.5366 309890.6813 12.1515 11.7323 PRESSURE: 47837000 -469.137 -8.35033 -58.6464 -8.35033 -369.503 76.0244 -58.6464 76.0244 -745.362 GPRESSURE: 47837000 -448.269 -13.2462 -81.3868 -42.4205 -382.017 110.138 -28.6045 -53.9951 -739.749 PRESSAVG: 47837000 28.6048 -1.46385 39.3824 -1.46385 -55.5776 -56.5192 39.3824 -56.5192 -1.59903 GPRESSAVG: 47837000 28.4994 -0.253438 40.4548 -3.0009 -56.0234 -55.4781 41.064 -57.8246 -0.649046 TIMING: 47837000 CPU: 59751, 0.00902323/step Wall: 59751, 0.00902323/step, 5.42146 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47837000 1896.6168 10398.2658 6810.3911 78.3891 -67475.3145 -854.0152 0.0000 0.0000 21917.1755 -27228.4914 309.7227 -49145.6669 -27057.2919 310.4689 -528.0003 -523.3452 311817.6187 -9.5239 -9.3910 LDB: ============= START OF LOAD BALANCING ============== 59755.6 LDB: ============== END OF LOAD BALANCING =============== 59755.6 LDB: =============== DONE WITH MIGRATION ================ 59755.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59756 LDB: Largest compute 280 load 0.039398 is 13.1% of average load 0.301447 LDB: Average compute 0.011398 is 3.8% of average load 0.301447 LDB: TIME 59756 LOAD: AVG 0.301447 MAX 0.331453 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59756 LOAD: AVG 0.301447 MAX 0.331453 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59756 LOAD: AVG 0.301447 MAX 0.319396 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59756 LDB: =============== DONE WITH MIGRATION ================ 59756 Info: useSync: 1 useProxySync: 0 PRESSURE: 47837500 -210.309 -191.363 -20.3805 -191.363 126.037 99.2528 -20.3805 99.2528 194.477 GPRESSURE: 47837500 -202.922 -171.406 -61.7888 8.85662 50.242 187.6 -170.398 -111.857 300.863 PRESSAVG: 47837500 10.243 -92.03 1.58563 -92.03 -1.34969 12.1155 1.58563 12.1155 -2.82904 GPRESSAVG: 47837500 11.6321 -94.9577 -1.14508 -90.083 0.454003 11.9534 -0.0203313 13.9717 -2.43199 TIMING: 47837500 CPU: 59755.5, 0.00901012/step Wall: 59755.5, 0.00901012/step, 5.41233 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47837500 1843.1857 10258.6558 6847.1848 68.0480 -67759.3440 -749.8018 0.0000 0.0000 21976.2848 -27515.7867 310.5580 -49492.0715 -27350.1892 310.5521 36.7347 49.3946 310899.5754 2.0214 3.2180 PRESSURE: 47838000 115.959 -114.118 168.646 -114.118 504.748 -0.315296 168.646 -0.315296 -220.242 GPRESSURE: 47838000 238.227 -122.801 234.209 -241.68 361.25 225.2 324.852 -102.895 -120.433 PRESSAVG: 47838000 -6.3894 -77.4445 -37.8213 -77.4445 -2.69827 -55.6035 -37.8213 -55.6035 13.5015 GPRESSAVG: 47838000 -5.73626 -78.9734 -39.0248 -74.0409 -1.90741 -57.8662 -38.6843 -55.1116 13.7687 TIMING: 47838000 CPU: 59759.9, 0.00895195/step Wall: 59759.9, 0.00895195/step, 5.37614 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47838000 1844.3889 10386.7749 6832.0381 88.7925 -67611.0622 -783.6190 0.0000 0.0000 21788.7049 -27453.9819 307.9072 -49242.6869 -27296.1643 308.7681 133.4883 159.6816 309982.9451 1.4713 2.0417 PRESSURE: 47838500 -57.3693 73.5715 349.367 73.5715 637.837 -31.6756 349.367 -31.6756 244.499 GPRESSURE: 47838500 66.0964 -110.141 350.06 47.6666 673.799 115.782 439.724 19.3739 163.662 PRESSAVG: 47838500 58.1025 -28.5607 12.7251 -28.5607 -43.5741 4.01189 12.7251 4.01189 4.22194 GPRESSAVG: 47838500 58.4546 -27.8647 11.9469 -28.7501 -44.3896 2.8362 14.8618 1.75152 5.03104 TIMING: 47838500 CPU: 59764.4, 0.00893531/step Wall: 59764.4, 0.00893531/step, 5.36491 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47838500 1849.1703 10227.1189 6821.6148 80.9476 -67648.3967 -587.4886 0.0000 0.0000 21758.7525 -27498.2811 307.4839 -49257.0337 -27330.6485 308.7292 274.9889 301.1857 312028.2133 6.2501 6.3654 LDB: ============= START OF LOAD BALANCING ============== 59769.9 LDB: ============== END OF LOAD BALANCING =============== 59769.9 LDB: =============== DONE WITH MIGRATION ================ 59769.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59770.3 LDB: Largest compute 2482 load 0.037956 is 12.6% of average load 0.301145 LDB: Average compute 0.011359 is 3.8% of average load 0.301145 LDB: TIME 59770.3 LOAD: AVG 0.301145 MAX 0.321958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59770.3 LOAD: AVG 0.301145 MAX 0.321958 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59770.3 LOAD: AVG 0.301145 MAX 0.318985 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59770.3 LDB: =============== DONE WITH MIGRATION ================ 59770.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47839000 -106.548 -194.354 81.0327 -194.354 -124.004 227.295 81.0327 227.295 -296.699 GPRESSURE: 47839000 -63.2211 41.2871 218.641 -73.1669 -137.685 238.868 17.4952 163.537 -255.378 PRESSAVG: 47839000 63.6695 -4.13195 7.9468 -4.13195 -49.7013 10.9732 7.9468 10.9732 -8.50721 GPRESSAVG: 47839000 62.8015 -2.53859 7.00703 -6.94428 -45.5398 8.26914 6.7155 9.56391 -9.98957 TIMING: 47839000 CPU: 59768.9, 0.00902485/step Wall: 59768.9, 0.00902485/step, 5.41742 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47839000 1843.3711 10220.1167 6841.5600 76.1274 -67462.5824 -949.4164 0.0000 0.0000 21992.7889 -27438.0347 310.7912 -49430.8236 -27259.3047 307.9599 -175.7503 -152.0950 311727.6788 1.8203 2.4240 PRESSURE: 47839500 -118.01 -593.273 -28.8533 -593.273 -159.635 157.696 -28.8533 157.696 199.91 GPRESSURE: 47839500 32.4187 -648.702 -38.1482 -422.357 -187.664 143.08 99.6354 238.936 100.011 PRESSAVG: 47839500 68.708 -0.614414 -52.4766 -0.614414 -28.6576 -42.469 -52.4766 -42.469 -12.9805 GPRESSAVG: 47839500 67.8004 -1.0731 -51.8654 0.488793 -29.9995 -41.9507 -53.519 -43.2114 -11.9619 TIMING: 47839500 CPU: 59773.4, 0.00898292/step Wall: 59773.4, 0.00898292/step, 5.391 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47839500 1867.4734 10453.5624 6854.7659 79.5592 -68044.5907 -571.3511 0.0000 0.0000 22078.0157 -27282.5652 311.9956 -49360.5809 -27103.4658 309.8930 -25.9119 -18.4114 309594.0248 9.0233 8.6130 WRITING COORDINATES TO DCD FILE AT STEP 47840000 WRITING COORDINATES TO RESTART FILE AT STEP 47840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47840000 179.92 444.663 -529.786 444.663 -631.99 -80.8017 -529.786 -80.8017 135.162 GPRESSURE: 47840000 282.838 286.093 -482.795 446.194 -598.763 30.7007 -490.068 -143.872 121.74 PRESSAVG: 47840000 7.00575 -0.0496593 -58.1156 -0.0496593 -4.59221 -16.1662 -58.1156 -16.1662 18.2324 GPRESSAVG: 47840000 5.04336 0.347069 -56.6096 -1.35243 -5.1058 -15.2296 -56.739 -17.1889 19.4045 TIMING: 47840000 CPU: 59778, 0.0091283/step Wall: 59778, 0.0091283/step, 5.47698 hours remaining, 3763.128906 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: 47840000 1864.6924 10416.8182 6805.2134 86.2331 -68169.1478 -398.3261 0.0000 0.0000 21850.8421 -27543.6749 308.7853 -49394.5170 -27367.6474 309.6113 -105.6360 -64.7287 311296.4787 6.8820 6.4474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47840000 PRESSURE: 47840500 -608.484 314.285 53.6975 314.285 -695.328 43.8598 53.6975 43.8598 -576.661 GPRESSURE: 47840500 -675.156 404.999 188.638 297.678 -647.2 74.9661 -0.758846 -29.8384 -487.359 PRESSAVG: 47840500 3.89493 -13.9769 -99.6769 -13.9769 37.4565 -36.7654 -99.6769 -36.7654 1.74898 GPRESSAVG: 47840500 4.54631 -14.6543 -98.0255 -15.2603 36.7906 -33.721 -103.001 -37.5615 0.388816 TIMING: 47840500 CPU: 59782.4, 0.00895365/step Wall: 59782.4, 0.00895365/step, 5.37095 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47840500 1879.0629 10326.6625 6800.4088 78.7767 -67680.3166 -660.5224 0.0000 0.0000 21751.5379 -27504.3902 307.3820 -49255.9281 -27332.9246 309.7920 -626.8243 -603.2383 311009.4125 14.3668 13.9086 LDB: ============= START OF LOAD BALANCING ============== 59784.4 LDB: ============== END OF LOAD BALANCING =============== 59784.4 LDB: =============== DONE WITH MIGRATION ================ 59784.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59784.8 LDB: Largest compute 280 load 0.041432 is 13.8% of average load 0.300743 LDB: Average compute 0.011361 is 3.8% of average load 0.300743 LDB: TIME 59784.8 LOAD: AVG 0.300743 MAX 0.321378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59784.8 LOAD: AVG 0.300743 MAX 0.321378 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59784.8 LOAD: AVG 0.300743 MAX 0.318719 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59784.8 LDB: =============== DONE WITH MIGRATION ================ 59784.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47841000 537.159 -89.291 426.176 -89.291 201.498 92.7744 426.176 92.7744 409.703 GPRESSURE: 47841000 457.865 -94.0726 287.561 -73.658 212.539 -66.0218 291.701 198.248 484.445 PRESSAVG: 47841000 71.9481 0.845346 12.458 0.845346 -37.3026 11.7488 12.458 11.7488 -1.53797 GPRESSAVG: 47841000 70.9178 -1.7885 8.79191 0.621199 -37.7741 11.8531 13.1468 12.5032 -2.66441 TIMING: 47841000 CPU: 59786.9, 0.00898234/step Wall: 59786.9, 0.00898235/step, 5.38691 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47841000 1793.2143 10310.5029 6878.2721 90.6313 -67495.0995 -708.9172 0.0000 0.0000 21826.5437 -27304.8525 308.4419 -49131.3962 -27125.1903 308.7479 382.7865 384.9500 310286.8648 11.0358 10.1597 PRESSURE: 47841500 486.409 25.1035 -310.716 25.1035 138.902 186.857 -310.716 186.857 219.909 GPRESSURE: 47841500 432.418 78.2127 -430.669 -10.3205 87.1184 392.625 -24.1942 238.885 274.336 PRESSAVG: 47841500 9.60873 2.62517 21.2942 2.62517 -19.5832 -1.25521 21.2942 -1.25521 -7.86437 GPRESSAVG: 47841500 10.2744 -0.252825 22.5405 -0.671599 -21.1776 -1.8459 23.3611 -1.24653 -8.53449 TIMING: 47841500 CPU: 59791.4, 0.0089486/step Wall: 59791.4, 0.0089486/step, 5.36543 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47841500 1910.6050 10357.8321 6827.6749 85.1878 -67833.5187 -573.6826 0.0000 0.0000 21992.8728 -27233.0287 310.7924 -49225.9015 -27068.7694 309.4200 281.7401 264.6239 311171.4269 -5.9463 -6.4792 PRESSURE: 47842000 -57.6713 -254.039 228.233 -254.039 253.145 244.435 228.233 244.435 -101.753 GPRESSURE: 47842000 -20.483 -294.293 348.121 -172.399 109.078 341.842 -17.6769 108.838 1.35059 PRESSAVG: 47842000 5.26563 -3.85536 -3.89708 -3.85536 11.9456 -16.6519 -3.89708 -16.6519 -29.8228 GPRESSAVG: 47842000 3.09013 -0.652683 -3.18742 -6.4121 12.4654 -16.212 -0.0608999 -17.6614 -29.3233 TIMING: 47842000 CPU: 59795.9, 0.00900073/step Wall: 59795.9, 0.00900072/step, 5.39543 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47842000 1789.3931 10328.8118 6819.2867 68.1704 -67799.3832 -635.3840 0.0000 0.0000 22042.9895 -27386.1156 311.5006 -49429.1051 -27207.7230 310.8598 31.2405 29.9819 310071.0232 -4.2039 -4.5893 LDB: ============= START OF LOAD BALANCING ============== 59798.8 LDB: ============== END OF LOAD BALANCING =============== 59798.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59798.8 LDB: ============= START OF LOAD BALANCING ============== 59799.1 LDB: Largest compute 280 load 0.039514 is 13.1% of average load 0.301843 LDB: Average compute 0.011377 is 3.8% of average load 0.301843 LDB: TIME 59799.1 LOAD: AVG 0.301843 MAX 0.328632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59799.1 LOAD: AVG 0.301843 MAX 0.328632 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59799.1 LOAD: AVG 0.301843 MAX 0.319858 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59799.1 LDB: =============== DONE WITH MIGRATION ================ 59799.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47842500 -276.524 -1.67041 317.561 -1.67041 85.5257 -134.584 317.561 -134.584 24.5577 GPRESSURE: 47842500 -41.0888 -20.9343 301.411 -253.245 -76.9671 -274.741 132.297 -271.135 -2.92845 PRESSAVG: 47842500 65.7898 -22.3524 -12.6806 -22.3524 6.76019 -26.5486 -12.6806 -26.5486 36.4941 GPRESSAVG: 47842500 65.1112 -22.2318 -12.5321 -19.898 5.29973 -27.7962 -12.5292 -28.3257 36.0191 TIMING: 47842500 CPU: 59800.4, 0.00896685/step Wall: 59800.4, 0.00896685/step, 5.37389 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47842500 1866.7480 10348.7176 6769.9554 85.3512 -67744.6077 -720.1464 0.0000 0.0000 21916.0285 -27477.9535 309.7065 -49393.9820 -27300.1281 309.6442 -55.4802 -40.3281 310038.6449 36.3480 35.4766 PRESSURE: 47843000 -407.112 -595.912 516.818 -595.912 49.6376 -212.879 516.818 -212.879 -372.681 GPRESSURE: 47843000 -358.593 -432.098 543.731 -530.806 -57.447 -254.106 317.569 -317.018 -300.195 PRESSAVG: 47843000 92.2223 21.1587 -2.88224 21.1587 -47.7399 -12.6858 -2.88224 -12.6858 -11.0173 GPRESSAVG: 47843000 90.6557 22.3601 -2.2071 21.507 -46.4438 -12.6862 -0.852944 -10.3495 -11.8277 TIMING: 47843000 CPU: 59804.9, 0.00900119/step Wall: 59804.9, 0.00900119/step, 5.39322 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47843000 1908.5141 10560.3677 6825.1277 90.4081 -67748.4019 -760.2727 0.0000 0.0000 21816.4466 -27307.8103 308.2992 -49124.2569 -27150.0456 309.7994 -243.3852 -238.7450 310190.2119 11.1550 10.7947 PRESSURE: 47843500 -64.5705 159.396 -126.482 159.396 139.064 230.458 -126.482 230.458 -367.021 GPRESSURE: 47843500 39.6071 60.2218 -106.577 80.6583 56.9653 187.953 -46.3919 216.353 -299.957 PRESSAVG: 47843500 -33.87 6.5297 -14.0177 6.5297 -22.5472 55.982 -14.0177 55.982 -26.361 GPRESSAVG: 47843500 -35.3583 5.05735 -13.2695 5.59324 -22.3223 55.1523 -14.688 55.0767 -24.8196 TIMING: 47843500 CPU: 59809.3, 0.00889856/step Wall: 59809.3, 0.00889856/step, 5.33048 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47843500 1866.4810 10295.6468 6848.3494 78.5728 -67504.6207 -740.2243 0.0000 0.0000 22012.2761 -27143.5189 311.0666 -49155.7950 -26968.6613 309.7059 -97.5091 -67.7950 311288.7419 -27.5927 -27.5001 LDB: ============= START OF LOAD BALANCING ============== 59813.1 LDB: ============== END OF LOAD BALANCING =============== 59813.1 LDB: =============== DONE WITH MIGRATION ================ 59813.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59813.4 LDB: Largest compute 2454 load 0.038871 is 13.0% of average load 0.299705 LDB: Average compute 0.011315 is 3.8% of average load 0.299705 LDB: TIME 59813.4 LOAD: AVG 0.299705 MAX 0.330412 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59813.4 LOAD: AVG 0.299705 MAX 0.330412 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59813.4 LOAD: AVG 0.299705 MAX 0.317655 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59813.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59813.4 PRESSURE: 47844000 27.791 87.1863 -153.454 87.1863 -47.0826 107.985 -153.454 107.985 1.48571 GPRESSURE: 47844000 34.0225 256.35 -229.204 -39.9799 159.345 183.396 -196.623 123.46 -150.654 PRESSAVG: 47844000 39.0449 4.406 12.9933 4.406 -32.3242 55.3874 12.9933 55.3874 26.4895 GPRESSAVG: 47844000 37.854 6.36829 12.089 3.1107 -32.9947 54.9143 10.9816 55.575 26.086 TIMING: 47844000 CPU: 59813.8, 0.00889916/step Wall: 59813.8, 0.00889916/step, 5.32961 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47844000 1819.8604 10437.4902 6821.2059 88.6505 -67848.3096 -600.3814 0.0000 0.0000 22098.0877 -27183.3964 312.2792 -49281.4841 -27005.7363 310.9926 -5.9353 14.2378 311155.7324 11.0701 10.3151 PRESSURE: 47844500 -199.814 88.4852 -43.7518 88.4852 -330.762 -40.0587 -43.7518 -40.0587 209.857 GPRESSURE: 47844500 -124.37 -69.7414 130.713 264.262 -166.003 134.305 -149.804 -90.4101 11.4415 PRESSAVG: 47844500 70.0079 4.31493 -90.6112 4.31493 -79.4052 -13.6033 -90.6112 -13.6033 1.97044 GPRESSAVG: 47844500 69.0269 4.53427 -89.6801 3.80911 -77.2513 -15.5939 -89.8841 -13.0897 2.17885 TIMING: 47844500 CPU: 59818.2, 0.00886669/step Wall: 59818.2, 0.00886669/step, 5.30893 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47844500 1896.3470 10524.3868 6821.5719 86.6715 -67701.1120 -612.4332 0.0000 0.0000 21828.9301 -27155.6379 308.4756 -48984.5680 -26987.8453 310.9495 -106.9065 -92.9769 312005.3414 -2.4756 -2.0152 WRITING COORDINATES TO DCD FILE AT STEP 47845000 WRITING COORDINATES TO RESTART FILE AT STEP 47845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47845000 103.212 200 98.2657 200 588.54 -144.094 98.2657 -144.094 485.997 GPRESSURE: 47845000 124.544 222.112 166.946 422.246 700.038 -9.08149 139.968 -329.174 398.822 PRESSAVG: 47845000 12.768 47.1927 65.4989 47.1927 -9.70872 28.8354 65.4989 28.8354 -30.2766 GPRESSAVG: 47845000 11.5657 46.9402 66.0281 49.364 -9.62471 26.6832 65.1918 28.3063 -31.4233 TIMING: 47845000 CPU: 59822.8, 0.00907264/step Wall: 59822.8, 0.00907264/step, 5.43098 hours remaining, 3763.128906 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: 47845000 1847.6651 10297.4791 6897.2659 81.3713 -67882.8528 -471.2062 0.0000 0.0000 21708.9248 -27521.3528 306.7798 -49230.2776 -27346.4525 309.2041 392.5829 407.8017 310576.5161 -9.0724 -9.8274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47845000 LDB: ============= START OF LOAD BALANCING ============== 59827.4 LDB: ============== END OF LOAD BALANCING =============== 59827.4 LDB: =============== DONE WITH MIGRATION ================ 59827.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59827.7 LDB: Largest compute 280 load 0.040305 is 13.4% of average load 0.300555 LDB: Average compute 0.011370 is 3.8% of average load 0.300555 LDB: TIME 59827.7 LOAD: AVG 0.300555 MAX 0.322908 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59827.7 LOAD: AVG 0.300555 MAX 0.322908 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59827.7 LOAD: AVG 0.300555 MAX 0.31796 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59827.7 LDB: =============== DONE WITH MIGRATION ================ 59827.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47845500 -562.41 -60.2106 56.0006 -60.2106 -61.2643 102.943 56.0006 102.943 102.943 GPRESSURE: 47845500 -380.148 234.337 -28.1783 -10.592 -108.382 -68.5371 123.624 183.796 37.1889 PRESSAVG: 47845500 -61.342 26.489 -12.0975 26.489 9.68799 57.6885 -12.0975 57.6885 -23.7774 GPRESSAVG: 47845500 -61.7091 26.8221 -13.3224 23.0614 9.27017 57.2876 -14.0862 59.0048 -22.6973 TIMING: 47845500 CPU: 59827.2, 0.00890034/step Wall: 59827.2, 0.00890034/step, 5.32661 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47845500 1879.2630 10376.8784 6855.6301 91.4053 -67625.9593 -636.0645 0.0000 0.0000 21790.2250 -27268.6220 307.9287 -49058.8471 -27097.5789 308.4167 -173.5772 -150.4470 312084.6249 -25.1438 -25.0454 PRESSURE: 47846000 76.771 -102.967 -253.398 -102.967 229.1 -189.821 -253.398 -189.821 656.326 GPRESSURE: 47846000 124.252 -125.2 -229.025 -255.205 211.913 -115.416 -214.963 -375.515 726.981 PRESSAVG: 47846000 -16.5071 -17.875 -13.347 -17.875 15.4346 35.2747 -13.347 35.2747 20.9754 GPRESSAVG: 47846000 -19.0116 -18.3046 -14.0379 -17.3719 14.8467 36.6558 -13.042 36.2168 19.7557 TIMING: 47846000 CPU: 59831.6, 0.00880838/step Wall: 59831.6, 0.00880838/step, 5.27034 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47846000 1859.2358 10222.5106 6908.0601 69.1348 -67837.1922 -565.2590 0.0000 0.0000 21949.4512 -27394.0587 310.1788 -49343.5099 -27220.3965 309.1120 320.7324 354.3818 309997.3782 6.6343 5.1969 PRESSURE: 47846500 81.7843 318.65 21.1179 318.65 582.428 -410.809 21.1179 -410.809 205.435 GPRESSURE: 47846500 194.998 254.993 -183.829 197.7 607.128 -335.704 4.2976 -441.833 90.5911 PRESSAVG: 47846500 -2.14151 -16.6834 -14.0577 -16.6834 32.3642 39.6466 -14.0577 39.6466 -31.6087 GPRESSAVG: 47846500 -1.96063 -15.2125 -15.6356 -14.9663 32.6482 40.9556 -13.3148 39.9954 -33.9974 TIMING: 47846500 CPU: 59836, 0.0088263/step Wall: 59836, 0.0088263/step, 5.27984 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47846500 1814.7165 10383.7962 6855.4721 93.5162 -67921.7699 -596.5009 0.0000 0.0000 21927.7183 -27443.0515 309.8717 -49370.7698 -27273.6383 309.6702 289.8825 297.5724 311103.1778 -0.4620 -1.1033 LDB: ============= START OF LOAD BALANCING ============== 59841.5 LDB: ============== END OF LOAD BALANCING =============== 59841.5 LDB: =============== DONE WITH MIGRATION ================ 59841.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59841.9 LDB: Largest compute 2483 load 0.038048 is 12.7% of average load 0.299886 LDB: Average compute 0.011321 is 3.8% of average load 0.299886 LDB: TIME 59841.9 LOAD: AVG 0.299886 MAX 0.319884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59841.9 LOAD: AVG 0.299886 MAX 0.319884 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59841.9 LOAD: AVG 0.299886 MAX 0.317533 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59841.9 LDB: =============== DONE WITH MIGRATION ================ 59841.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47847000 -418.313 -44.0067 277.164 -44.0067 -244.538 250.75 277.164 250.75 -788.624 GPRESSURE: 47847000 -286.197 40.6535 385.587 -94.1826 -274.52 90.4325 215.189 224.108 -747.008 PRESSAVG: 47847000 -16.8131 -0.00630375 -29.3982 -0.00630374 8.01688 54.5781 -29.3982 54.5781 5.16585 GPRESSAVG: 47847000 -14.6855 0.436618 -29.3539 0.42012 6.12472 54.8214 -28.4895 56.0101 6.17062 TIMING: 47847000 CPU: 59840.5, 0.00886782/step Wall: 59840.5, 0.00886782/step, 5.30345 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47847000 1895.1557 10331.7132 6860.4044 77.3691 -67924.2523 -612.0935 0.0000 0.0000 21904.1180 -27467.5853 309.5382 -49371.7033 -27293.0093 308.4049 -483.8250 -435.9086 310463.2957 -1.2101 -0.7967 PRESSURE: 47847500 104.752 34.8021 -93.1951 34.8021 15.5935 285.243 -93.1951 285.243 -427.37 GPRESSURE: 47847500 90.1053 104.886 -40.8641 -88.351 51.307 250.6 -126.412 188.236 -420.679 PRESSAVG: 47847500 75.2988 6.16181 -35.6112 6.16181 -28.1309 -21.3282 -35.6112 -21.3282 4.82863 GPRESSAVG: 47847500 75.044 8.40746 -33.9989 7.95335 -27.3346 -21.0611 -36.8351 -22.7136 3.17719 TIMING: 47847500 CPU: 59844.9, 0.00884635/step Wall: 59844.9, 0.00884635/step, 5.28938 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47847500 1867.7408 10289.4501 6801.1176 89.7015 -67587.1735 -757.7196 0.0000 0.0000 21805.2956 -27491.5876 308.1416 -49296.8832 -27326.6135 307.7320 -102.3415 -93.0889 310437.1801 17.3322 16.9622 PRESSURE: 47848000 367.661 301.435 -364.488 301.435 148.116 -146.152 -364.488 -146.152 94.9576 GPRESSURE: 47848000 240.986 211.482 -313.782 277.334 360.707 -120.82 -564.786 -17.6166 106.694 PRESSAVG: 47848000 -7.20697 -13.0032 64.0837 -13.0032 11.9093 15.1693 64.0837 15.1693 28.2144 GPRESSAVG: 47848000 -6.87985 -15.7939 64.6405 -13.2381 11.3795 14.4739 63.9604 14.9539 29.352 TIMING: 47848000 CPU: 59849.3, 0.00882826/step Wall: 59849.3, 0.00882826/step, 5.27734 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47848000 1844.5041 10269.5036 6850.2941 102.0535 -67398.4796 -652.1343 0.0000 0.0000 21873.6100 -27110.6486 309.1070 -48984.2586 -26944.5815 310.0183 203.5781 236.1291 310335.5726 10.9723 11.2839 PRESSURE: 47848500 205.997 -75.5532 377.629 -75.5532 147.02 -112.09 377.629 -112.09 -508.609 GPRESSURE: 47848500 191.483 -138.836 276.229 -68.3055 277.113 -147.693 285.906 -57.8165 -562.333 PRESSAVG: 47848500 27.9799 41.6191 23.1318 41.6191 -5.8667 -4.06259 23.1318 -4.06259 -1.67302 GPRESSAVG: 47848500 29.3018 42.5503 24.3241 40.8022 -6.63218 -4.09367 21.2502 -3.08949 -1.93733 TIMING: 47848500 CPU: 59853.8, 0.00892699/step Wall: 59853.8, 0.00892698/step, 5.33511 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47848500 1880.0517 10337.0473 6827.1366 75.7451 -67562.6160 -760.2164 0.0000 0.0000 21890.1973 -27312.6545 309.3414 -49202.8518 -27147.3198 309.7598 -51.8638 -31.2456 310866.4266 6.8134 6.9108 LDB: ============= START OF LOAD BALANCING ============== 59855.7 LDB: ============== END OF LOAD BALANCING =============== 59855.7 LDB: =============== DONE WITH MIGRATION ================ 59855.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59856.1 LDB: Largest compute 122 load 0.040253 is 13.4% of average load 0.300830 LDB: Average compute 0.011349 is 3.8% of average load 0.300830 LDB: TIME 59856.1 LOAD: AVG 0.30083 MAX 0.328318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59856.1 LOAD: AVG 0.30083 MAX 0.328318 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59856.1 LOAD: AVG 0.30083 MAX 0.318031 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59856.1 LDB: =============== DONE WITH MIGRATION ================ 59856.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47849000 238.479 27.4143 219.837 27.4143 -242.176 42.5975 219.837 42.5975 -613.651 GPRESSURE: 47849000 136.454 -221.999 337.157 -57.1472 -294.047 95.4826 63.3121 -98.322 -447.067 PRESSAVG: 47849000 -7.61133 -1.08473 -14.2604 -1.08473 -56.8801 21.323 -14.2604 21.323 35.1556 GPRESSAVG: 47849000 -9.58042 0.39072 -14.4143 -3.89138 -56.2563 19.84 -12.5858 18.6664 35.7437 TIMING: 47849000 CPU: 59858.2, 0.00893407/step Wall: 59858.2, 0.00893407/step, 5.33811 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47849000 1833.5594 10357.7442 6866.5476 75.3128 -67574.3571 -818.3764 0.0000 0.0000 21825.6088 -27433.9606 308.4287 -49259.5694 -27253.9701 309.0163 -205.7825 -201.5536 311705.7434 -9.7786 -10.0310 PRESSURE: 47849500 -20.3446 -599.905 150.327 -599.905 -266.892 76.9219 150.327 76.9219 -377.064 GPRESSURE: 47849500 -23.4346 -667.334 187.23 -340.024 -289.373 -15.2516 58.5042 -14.1425 -285.203 PRESSAVG: 47849500 53.2209 20.2312 50.0858 20.2312 -30.0254 25.0578 50.0858 25.0578 18.5717 GPRESSAVG: 47849500 54.7475 23.1074 48.8011 20.9609 -30.2873 24.3201 50.7469 25.6829 16.9561 TIMING: 47849500 CPU: 59862.7, 0.00890081/step Wall: 59862.7, 0.00890081/step, 5.317 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47849500 1885.2131 10446.6273 6799.9367 90.5744 -67890.1629 -640.4742 0.0000 0.0000 21890.8724 -27417.4133 309.3510 -49308.2857 -27245.6548 309.5311 -221.4338 -199.3368 309938.0025 13.9224 13.8054 WRITING COORDINATES TO DCD FILE AT STEP 47850000 WRITING COORDINATES TO RESTART FILE AT STEP 47850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47850000 70.767 -260.394 158.847 -260.394 145.625 -132.604 158.847 -132.604 159.459 GPRESSURE: 47850000 207.092 -272.257 225.029 -219.779 94.0895 -109.457 166.472 -147.984 90.865 PRESSAVG: 47850000 18.5637 25.7519 -7.87194 25.7519 -37.3064 -20.9931 -7.87194 -20.9931 11.66 GPRESSAVG: 47850000 17.2116 24.7071 -6.39036 25.9141 -37.8299 -19.9368 -9.30006 -20.7192 10.1063 TIMING: 47850000 CPU: 59867.1, 0.00891221/step Wall: 59867.1, 0.00891221/step, 5.32257 hours remaining, 3763.128906 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: 47850000 1850.0130 10428.2179 6835.0626 80.8757 -68017.2569 -443.3121 0.0000 0.0000 21969.1297 -27297.2701 310.4569 -49266.3998 -27124.3208 310.0852 125.2836 130.6823 311293.5487 -2.3609 -3.5040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47850000 LDB: ============= START OF LOAD BALANCING ============== 59870 LDB: ============== END OF LOAD BALANCING =============== 59870 LDB: =============== DONE WITH MIGRATION ================ 59870 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59870.3 LDB: Largest compute 122 load 0.040253 is 13.4% of average load 0.299715 LDB: Average compute 0.011327 is 3.8% of average load 0.299715 LDB: TIME 59870.3 LOAD: AVG 0.299715 MAX 0.32274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59870.3 LOAD: AVG 0.299715 MAX 0.32274 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59870.3 LOAD: AVG 0.299715 MAX 0.317575 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59870.3 LDB: =============== DONE WITH MIGRATION ================ 59870.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47850500 -169.959 158.674 -325.02 158.674 -454.521 -109.018 -325.02 -109.018 193.112 GPRESSURE: 47850500 -54.5893 179.508 -269.169 228.718 -421.015 -216.728 -338.572 -86.2042 139.012 PRESSAVG: 47850500 52.2954 81.9203 28.3738 81.9203 -63.7325 -25.7774 28.3738 -25.7774 13.2774 GPRESSAVG: 47850500 53.1983 81.4122 27.7192 80.7173 -62.9014 -25.4645 28.1138 -23.8665 10.4653 TIMING: 47850500 CPU: 59871.6, 0.00891353/step Wall: 59871.6, 0.00891353/step, 5.32212 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47850500 1849.1927 10448.6970 6817.3917 87.1054 -67721.3714 -678.9705 0.0000 0.0000 21985.2415 -27212.7136 310.6845 -49197.9551 -27034.8071 310.2957 -143.7896 -112.1972 312183.3214 0.6134 0.2541 PRESSURE: 47851000 31.1942 -169.296 -56.9747 -169.296 -256.875 57.4912 -56.9747 57.4912 663.662 GPRESSURE: 47851000 219.191 -40.2894 -24.7153 -93.0952 -299.65 55.7467 -150.183 -43.2763 584.668 PRESSAVG: 47851000 15.5674 -29.1792 -25.7057 -29.1792 15.5599 -25.8361 -25.7057 -25.8361 -7.45379 GPRESSAVG: 47851000 16.3349 -28.9473 -25.766 -29.1465 14.6757 -23.5096 -23.6093 -25.8275 -8.16246 TIMING: 47851000 CPU: 59876.1, 0.0089198/step Wall: 59876.1, 0.0089198/step, 5.32463 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47851000 1856.6846 10311.2506 6824.3341 83.9629 -67878.0748 -457.8902 0.0000 0.0000 22034.1886 -27225.5441 311.3762 -49259.7327 -27041.7802 310.3409 145.9935 168.0695 311926.7891 7.8911 7.6160 PRESSURE: 47851500 -582.383 362.783 518.761 362.783 -306.114 198.483 518.761 198.483 -248.654 GPRESSURE: 47851500 -626.935 298.198 566.224 473.097 -203.18 296.251 477.149 -66.7929 -185.805 PRESSAVG: 47851500 8.3381 2.77188 -11.0584 2.77188 -15.2343 -28.729 -11.0584 -28.729 -8.93098 GPRESSAVG: 47851500 9.82509 1.67686 -12.6332 4.66992 -14.0498 -26.8192 -12.1241 -30.0788 -9.59453 TIMING: 47851500 CPU: 59880.5, 0.00879982/step Wall: 59880.5, 0.00879982/step, 5.25178 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47851500 1852.3139 10307.3025 6808.0733 80.1859 -67565.3492 -816.6595 0.0000 0.0000 21980.3821 -27353.7509 310.6159 -49334.1330 -27177.9845 310.1432 -379.0501 -338.6398 312163.9348 -5.2757 -4.6064 LDB: ============= START OF LOAD BALANCING ============== 59884.2 LDB: ============== END OF LOAD BALANCING =============== 59884.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59884.2 LDB: ============= START OF LOAD BALANCING ============== 59884.5 LDB: Largest compute 280 load 0.039946 is 13.2% of average load 0.301923 LDB: Average compute 0.011385 is 3.8% of average load 0.301923 LDB: TIME 59884.5 LOAD: AVG 0.301923 MAX 0.324074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59884.5 LOAD: AVG 0.301923 MAX 0.324074 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59884.5 LOAD: AVG 0.301923 MAX 0.319706 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59884.5 LDB: =============== DONE WITH MIGRATION ================ 59884.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47852000 319.967 88.6299 176.135 88.6299 348.786 -362.375 176.135 -362.375 559.515 GPRESSURE: 47852000 227.606 209.035 292.456 80.3658 523.343 -574.094 213.067 -380.85 504.209 PRESSAVG: 47852000 -18.7301 44.4258 40.1838 44.4258 -16.2283 5.69651 40.1838 5.69651 -22.8745 GPRESSAVG: 47852000 -17.4309 44.3379 42.2544 44.3776 -16.1218 6.17917 39.1614 5.10218 -22.5581 TIMING: 47852000 CPU: 59884.9, 0.00889424/step Wall: 59884.9, 0.00889424/step, 5.3069 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47852000 1809.3750 10426.0716 6774.5659 89.5950 -67955.2380 -635.6348 0.0000 0.0000 21952.8603 -27538.4050 310.2270 -49491.2653 -27375.5351 309.2272 409.4229 418.3863 310862.3850 -19.2776 -18.7036 PRESSURE: 47852500 -207.23 144.286 -36.8627 144.286 -298.173 -65.074 -36.8627 -65.074 17.6987 GPRESSURE: 47852500 -82.0636 358.711 -16.4364 -18.7456 -262.184 -32.7865 183.506 88.8056 -24.0047 PRESSAVG: 47852500 -19.5285 33.375 23.7147 33.375 -1.04525 -23.4344 23.7147 -23.4344 -15.8002 GPRESSAVG: 47852500 -18.5494 33.8397 21.4833 33.8479 -1.24807 -20.9558 24.5978 -25.927 -18.1742 TIMING: 47852500 CPU: 59889.4, 0.00892552/step Wall: 59889.4, 0.00892552/step, 5.32432 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47852500 1878.6881 10333.5777 6838.8541 82.9607 -67678.5923 -614.7342 0.0000 0.0000 21919.4589 -27239.7869 309.7549 -49159.2459 -27067.4845 309.1634 -162.5681 -122.7509 311561.6718 -12.1247 -12.6572 PRESSURE: 47853000 -65.4131 425.894 -17.42 425.894 373.925 -208.232 -17.42 -208.232 53.1806 GPRESSURE: 47853000 115.017 178.457 19.8737 507.033 328.57 -91.4181 -129.651 115.996 37.2319 PRESSAVG: 47853000 33.4383 56.8217 5.58628 56.8217 -8.08897 31.9162 5.58628 31.9162 -9.58122 GPRESSAVG: 47853000 34.5619 54.75 4.85958 54.22 -8.14379 32.3261 6.97937 33.349 -9.82816 TIMING: 47853000 CPU: 59893.8, 0.00887073/step Wall: 59893.8, 0.00887073/step, 5.2904 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47853000 1896.1207 10444.8458 6865.1880 82.7851 -67878.2300 -445.2072 0.0000 0.0000 21736.2004 -27298.2973 307.1652 -49034.4977 -27140.0009 310.0212 120.5643 160.2731 311902.5341 5.2560 5.5300 LDB: ============= START OF LOAD BALANCING ============== 59898.4 LDB: ============== END OF LOAD BALANCING =============== 59898.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59898.4 LDB: ============= START OF LOAD BALANCING ============== 59898.8 LDB: Largest compute 280 load 0.042765 is 14.2% of average load 0.300631 LDB: Average compute 0.011368 is 3.8% of average load 0.300631 LDB: TIME 59898.8 LOAD: AVG 0.300631 MAX 0.325852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59898.8 LOAD: AVG 0.300631 MAX 0.325852 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59898.8 LOAD: AVG 0.300631 MAX 0.318468 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59898.8 LDB: =============== DONE WITH MIGRATION ================ 59898.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47853500 65.3977 47.9443 382.435 47.9443 -210.017 159.113 382.435 159.113 -223.185 GPRESSURE: 47853500 -22.9276 20.0024 367.261 -2.53871 -7.2072 161.239 431.535 38.5324 -285.587 PRESSAVG: 47853500 33.5909 12.3602 29.4184 12.3602 -65.3546 -17.0086 29.4184 -17.0086 -36.6495 GPRESSAVG: 47853500 33.1266 12.4134 30.3392 14.4592 -64.8706 -16.9792 29.7169 -19.4112 -35.3262 TIMING: 47853500 CPU: 59898.3, 0.0088942/step Wall: 59898.3, 0.0088942/step, 5.30317 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47853500 1910.2117 10357.3561 6861.2202 79.6230 -68011.2809 -449.1236 0.0000 0.0000 22012.7729 -27239.2207 311.0736 -49251.9935 -27063.5448 309.5445 -122.6016 -105.2406 311066.0249 -22.8044 -22.3567 PRESSURE: 47854000 -402.998 -251.086 129.9 -251.086 -104.862 272.426 129.9 272.426 -400.844 GPRESSURE: 47854000 -444.557 -71.7273 172.095 -367.859 -80.9704 321.45 266.596 270.009 -319.276 PRESSAVG: 47854000 20.8552 -0.286427 31.7571 -0.286427 -29.9017 -6.14534 31.7571 -6.14534 29.711 GPRESSAVG: 47854000 20.9979 4.20535 31.739 0.608755 -28.5817 -7.29831 30.685 -5.20712 31.1811 TIMING: 47854000 CPU: 59902.7, 0.00889611/step Wall: 59902.7, 0.00889611/step, 5.30307 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47854000 1939.8717 10472.5457 6903.2315 70.1697 -67562.5210 -587.7018 0.0000 0.0000 21823.4116 -26940.9928 308.3976 -48764.4043 -26779.3616 310.5746 -302.9012 -281.6009 311178.6440 6.8882 7.8658 PRESSURE: 47854500 -187.32 -134.357 40.8594 -134.357 331.806 121.802 40.8594 121.802 53.2787 GPRESSURE: 47854500 -85.7031 -132.673 117.313 -232.655 255.909 173.829 -74.2876 105.226 39.5734 PRESSAVG: 47854500 -47.5714 49.3215 30.2662 49.3215 47.4614 11.1736 30.2662 11.1736 -10.2279 GPRESSAVG: 47854500 -47.377 48.231 32.1703 49.185 47.3739 12.3361 29.0495 10.9246 -8.51948 TIMING: 47854500 CPU: 59907.2, 0.00892365/step Wall: 59907.2, 0.00892365/step, 5.31825 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47854500 1806.5378 10405.7581 6759.3630 87.6778 -67490.3425 -813.0474 0.0000 0.0000 22120.9025 -27123.1508 312.6016 -49244.0533 -26952.6184 310.6180 65.9215 69.9264 311228.7966 -3.4460 -2.8409 LDB: ============= START OF LOAD BALANCING ============== 59912.7 LDB: ============== END OF LOAD BALANCING =============== 59912.7 LDB: =============== DONE WITH MIGRATION ================ 59912.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59913 LDB: Largest compute 280 load 0.043183 is 14.3% of average load 0.301820 LDB: Average compute 0.011385 is 3.8% of average load 0.301820 LDB: TIME 59913 LOAD: AVG 0.30182 MAX 0.327111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59913 LOAD: AVG 0.30182 MAX 0.327111 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59913 LOAD: AVG 0.30182 MAX 0.319618 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59913 LDB: =============== DONE WITH MIGRATION ================ 59913 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47855000 WRITING COORDINATES TO RESTART FILE AT STEP 47855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47855000 -195.29 148.676 -14.1419 148.676 -28.1984 227.157 -14.1419 227.157 449.634 GPRESSURE: 47855000 4.53504 68.0348 106.326 283.565 -173.955 201.867 -178.385 72.5041 483.321 PRESSAVG: 47855000 -28.5637 32.726 4.4418 32.726 28.8545 37.4031 4.4418 37.4031 5.32775 GPRESSAVG: 47855000 -28.5901 34.0812 2.86059 30.4166 29.676 37.5485 5.81737 38.2592 5.61268 TIMING: 47855000 CPU: 59911.6, 0.00894518/step Wall: 59911.6, 0.00894518/step, 5.32984 hours remaining, 3763.128906 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: 47855000 1845.0801 10286.4847 6852.8252 69.2945 -67577.6134 -654.0648 0.0000 0.0000 21988.6179 -27189.3757 310.7323 -49177.9936 -27017.8277 311.1838 75.3819 104.6336 310414.3734 1.8729 2.2329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47855000 PRESSURE: 47855500 143.377 300.728 493.352 300.728 173.184 12.5445 493.352 12.5445 140.583 GPRESSURE: 47855500 228.566 399.511 510.858 101.134 68.2866 49.8938 365.893 -121.461 155.576 PRESSAVG: 47855500 -45.2477 -14.5414 -71.9734 -14.5414 -7.55076 7.2213 -71.9734 7.2213 -23.7102 GPRESSAVG: 47855500 -43.4777 -11.9062 -72.8233 -14.6589 -7.62943 8.79322 -74.2701 6.82764 -23.9696 TIMING: 47855500 CPU: 59916.1, 0.00887968/step Wall: 59916.1, 0.00887968/step, 5.28957 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47855500 1899.3339 10437.4580 6827.5085 77.4482 -67808.5743 -548.7690 0.0000 0.0000 22135.5362 -26980.0586 312.8084 -49115.5948 -26803.8394 310.7805 152.3815 150.8098 310568.4806 -25.5029 -25.0256 PRESSURE: 47856000 -137.552 56.1766 -165.521 56.1766 167.836 -127.585 -165.521 -127.585 0.397243 GPRESSURE: 47856000 50.5392 21.1939 -0.00441145 -27.1735 119.209 30.4163 -247.272 2.19178 -47.3646 PRESSAVG: 47856000 4.68982 -21.6749 -30.0583 -21.6749 22.2617 1.04134 -30.0583 1.04134 9.34112 GPRESSAVG: 47856000 6.74165 -22.6273 -28.8544 -23.2964 21.1218 0.819439 -30.4057 3.2572 7.62678 TIMING: 47856000 CPU: 59920.5, 0.00889008/step Wall: 59920.5, 0.00889008/step, 5.29454 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47856000 1850.6527 10394.3845 6894.6542 67.3755 -67846.5748 -636.9559 0.0000 0.0000 22026.5608 -27249.9030 311.2685 -49276.4638 -27087.9139 311.1508 10.2270 40.7946 310305.9846 12.0976 11.8301 PRESSURE: 47856500 -144.719 -191.593 -222.962 -191.593 -164.291 25.3673 -222.962 25.3673 28.3755 GPRESSURE: 47856500 -129.437 -137.591 -129.438 -176.044 -258.116 -126.486 -338.166 -9.03591 118.304 PRESSAVG: 47856500 2.00342 -11.3287 -11.3272 -11.3287 16.6022 41.0238 -11.3272 41.0238 -2.78226 GPRESSAVG: 47856500 0.384795 -12.358 -10.9968 -14.3485 16.7834 38.9901 -12.0901 40.9403 -3.74904 TIMING: 47856500 CPU: 59924.9, 0.00884705/step Wall: 59924.9, 0.00884705/step, 5.26768 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47856500 1851.4635 10294.5649 6830.4328 76.7249 -67821.0577 -676.1194 0.0000 0.0000 21714.2420 -27729.7489 306.8549 -49443.9909 -27557.1257 309.6496 -93.5448 -89.7496 311037.8316 5.2745 4.4731 LDB: ============= START OF LOAD BALANCING ============== 59926.9 LDB: ============== END OF LOAD BALANCING =============== 59926.9 LDB: =============== DONE WITH MIGRATION ================ 59926.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59927.2 LDB: Largest compute 110 load 0.039870 is 13.3% of average load 0.300885 LDB: Average compute 0.011345 is 3.8% of average load 0.300885 LDB: TIME 59927.2 LOAD: AVG 0.300885 MAX 0.322593 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59927.2 LOAD: AVG 0.300885 MAX 0.322593 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59927.2 LOAD: AVG 0.300885 MAX 0.318132 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59927.2 LDB: =============== DONE WITH MIGRATION ================ 59927.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47857000 -220.066 169.595 -127.853 169.595 -350.604 -140.211 -127.853 -140.211 -348.558 GPRESSURE: 47857000 -213.227 48.3569 -325.393 -78.2604 -322.54 -102.4 80.1618 -95.6116 -332.125 PRESSAVG: 47857000 5.51188 -23.061 -16.5073 -23.061 3.47211 -3.26647 -16.5073 -3.26647 3.24195 GPRESSAVG: 47857000 5.52403 -22.6505 -15.9247 -22.0784 3.84954 -1.04799 -17.9421 -5.11582 4.15459 TIMING: 47857000 CPU: 59929.4, 0.0089057/step Wall: 59929.4, 0.0089057/step, 5.30137 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47857000 1870.0306 10356.6550 6858.3196 79.0610 -67747.6365 -679.3798 0.0000 0.0000 21886.2614 -27376.6886 309.2858 -49262.9501 -27195.4431 308.9520 -306.4093 -289.2970 312058.0678 4.0753 4.5094 PRESSURE: 47857500 -53.345 -477.684 -127.284 -477.684 -270.665 -293.666 -127.284 -293.666 -219.084 GPRESSURE: 47857500 -82.8223 -234.649 -156.083 -536.76 -437.208 -246.234 164.044 -65.7326 -23.0441 PRESSAVG: 47857500 -9.99136 -21.7849 2.83783 -21.7849 40.3428 -3.36385 2.83783 -3.36385 35.4908 GPRESSAVG: 47857500 -10.9703 -23.9743 3.94754 -19.7968 40.5361 -5.23585 2.22828 -3.5875 35.5358 TIMING: 47857500 CPU: 59933.8, 0.00887694/step Wall: 59933.8, 0.00887694/step, 5.28301 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47857500 1896.2188 10460.2064 6837.8219 84.5521 -67643.5033 -684.7794 0.0000 0.0000 22085.6160 -26963.8676 312.1030 -49049.4836 -26789.0049 311.2018 -181.0315 -181.0249 312988.4036 21.9474 21.7005 PRESSURE: 47858000 -187.312 135.603 -600.418 135.603 159.099 104.497 -600.418 104.497 -73.7271 GPRESSURE: 47858000 -191.096 309.962 -523.377 15.5643 336.516 6.55321 -546.938 212.873 -114.936 PRESSAVG: 47858000 -53.074 46.675 -4.02432 46.675 -3.9558 15.5292 -4.02432 15.5292 -9.82399 GPRESSAVG: 47858000 -53.8326 45.9443 -3.83959 46.2805 -2.87159 16.1985 -4.69945 14.1373 -10.4665 TIMING: 47858000 CPU: 59938.3, 0.00888934/step Wall: 59938.3, 0.00888935/step, 5.28916 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47858000 1861.3290 10423.5058 6875.1688 80.9724 -67773.7245 -530.9263 0.0000 0.0000 21979.3547 -27084.3202 310.6014 -49063.6749 -26913.9130 311.5647 -33.9803 10.1616 311825.3619 -22.2846 -22.3902 LDB: ============= START OF LOAD BALANCING ============== 59941.1 LDB: ============== END OF LOAD BALANCING =============== 59941.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59941.1 LDB: ============= START OF LOAD BALANCING ============== 59941.5 LDB: Largest compute 280 load 0.038675 is 12.9% of average load 0.299439 LDB: Average compute 0.011287 is 3.8% of average load 0.299439 LDB: TIME 59941.5 LOAD: AVG 0.299439 MAX 0.323822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59941.5 LOAD: AVG 0.299439 MAX 0.323822 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59941.5 LOAD: AVG 0.299439 MAX 0.317379 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59941.5 LDB: =============== DONE WITH MIGRATION ================ 59941.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47858500 -434.489 189.363 7.62647 189.363 -108.813 -110.612 7.62647 -110.612 -488.629 GPRESSURE: 47858500 -565.286 103.934 47.7954 -5.58562 -4.5655 31.9144 -138.16 -11.3093 -365.696 PRESSAVG: 47858500 30.7398 -56.6712 13.5656 -56.6712 -25.2194 -3.77588 13.5656 -3.77588 10.5407 GPRESSAVG: 47858500 30.1732 -55.8756 12.7122 -55.7265 -25.6155 -3.9652 12.1378 -2.9435 10.3865 TIMING: 47858500 CPU: 59942.7, 0.00892051/step Wall: 59942.7, 0.00892051/step, 5.30647 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47858500 1884.0038 10341.5932 6886.2735 80.4562 -67647.1883 -603.1757 0.0000 0.0000 21852.3395 -27205.6978 308.8064 -49058.0373 -27035.5251 311.1808 -343.9770 -311.8492 311952.1749 5.3537 4.9814 PRESSURE: 47859000 -770.502 162.328 -220.58 162.328 -767.046 -470.284 -220.58 -470.284 -611.372 GPRESSURE: 47859000 -704.557 111.075 -194.711 55.7805 -684.983 -358.95 -206.138 -373.729 -750.793 PRESSAVG: 47859000 -19.479 -29.1485 -7.11581 -29.1485 9.05172 -19.7158 -7.11581 -19.7158 -23.4726 GPRESSAVG: 47859000 -17.3157 -27.8611 -6.68918 -29.0186 7.70844 -20.5785 -5.94689 -21.8771 -22.6119 TIMING: 47859000 CPU: 59947.2, 0.00889007/step Wall: 59947.2, 0.00889007/step, 5.28712 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47859000 1875.0895 10329.3803 6867.2980 87.1351 -67476.4098 -799.0051 0.0000 0.0000 22010.8714 -27105.6405 311.0467 -49116.5119 -26925.9414 310.6925 -716.3067 -713.4443 312928.9800 -11.3000 -10.7397 PRESSURE: 47859500 597.164 40.4312 -167.235 40.4312 -641.997 -176.435 -167.235 -176.435 314.981 GPRESSURE: 47859500 568.264 40.2737 -148.73 -27.9323 -718.804 -207.425 -41.8207 -137.832 407.23 PRESSAVG: 47859500 13.7106 5.73754 -3.08744 5.73754 -18.5318 23.3693 -3.08744 23.3693 14.0203 GPRESSAVG: 47859500 15.2979 5.25523 -3.8303 5.55146 -19.9884 23.1683 -5.24889 22.8171 14.9933 TIMING: 47859500 CPU: 59951.7, 0.00893848/step Wall: 59951.7, 0.00893848/step, 5.31467 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47859500 1871.9882 10353.8135 6844.9543 83.4823 -67658.5755 -725.5786 0.0000 0.0000 22004.9120 -27225.0038 310.9625 -49229.9157 -27054.0103 310.7037 90.0494 85.5630 310598.3513 3.0664 3.4343 LDB: ============= START OF LOAD BALANCING ============== 59955.4 LDB: ============== END OF LOAD BALANCING =============== 59955.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59955.4 LDB: ============= START OF LOAD BALANCING ============== 59955.8 LDB: Largest compute 2538 load 0.041394 is 13.8% of average load 0.300637 LDB: Average compute 0.011365 is 3.8% of average load 0.300637 LDB: TIME 59955.8 LOAD: AVG 0.300637 MAX 0.332783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59955.8 LOAD: AVG 0.300637 MAX 0.332783 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59955.8 LOAD: AVG 0.300637 MAX 0.318656 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59955.8 LDB: =============== DONE WITH MIGRATION ================ 59955.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47860000 WRITING COORDINATES TO RESTART FILE AT STEP 47860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47860000 75.9186 167.803 16.0708 167.803 -167.188 40.5287 16.0708 40.5287 188.742 GPRESSURE: 47860000 22.487 321.388 -48.6331 61.4847 10.6181 102.89 -47.1734 24.5424 167.688 PRESSAVG: 47860000 23.5506 -17.9642 1.34917 -17.9642 -47.4031 23.9805 1.34917 23.9805 7.83853 GPRESSAVG: 47860000 25.2225 -18.8273 4.1077 -17.1996 -45.9294 24.3356 0.00163207 21.9516 7.18143 TIMING: 47860000 CPU: 59956.1, 0.00896182/step Wall: 59956.1, 0.00896182/step, 5.3273 hours remaining, 3763.128906 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: 47860000 1856.2669 10464.6308 6847.9823 95.6567 -67499.0180 -807.6702 0.0000 0.0000 21946.3192 -27095.8322 310.1345 -49042.1514 -26923.4933 310.3372 32.4911 66.9312 311402.3519 -5.3380 -4.5085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47860000 PRESSURE: 47860500 -96.3508 -183.197 -109.03 -183.197 300.383 -224.107 -109.03 -224.107 261.382 GPRESSURE: 47860500 -170.582 -175.898 -51.7168 127.475 474.016 -131.672 35.4603 -196.301 260.984 PRESSAVG: 47860500 38.8334 0.12029 6.37554 0.12029 50.2549 10.8104 6.37554 10.8104 -8.92233 GPRESSAVG: 47860500 41.1242 -0.884907 6.96623 1.29116 49.4263 11.3591 7.33532 12.0165 -9.09212 TIMING: 47860500 CPU: 59960.6, 0.00890385/step Wall: 59960.6, 0.00890385/step, 5.29161 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47860500 1825.2208 10301.1593 6870.8137 87.2954 -67610.5531 -660.9335 0.0000 0.0000 21954.4404 -27232.5571 310.2493 -49186.9975 -27060.2905 310.3729 155.1382 188.1391 311192.2977 26.7220 27.1528 PRESSURE: 47861000 -481.598 9.74838 -167.175 9.74838 139.806 286.776 -167.175 286.776 -44.2881 GPRESSURE: 47861000 -598.099 56.2084 -144.872 -51.4216 199.548 373.371 -470.276 195.518 80.3863 PRESSAVG: 47861000 67.3699 27.5016 33.4706 27.5016 -37.8507 2.5876 33.4706 2.5876 11.8749 GPRESSAVG: 47861000 68.6946 27.6302 33.8816 29.0698 -38.2135 2.04774 32.212 1.43843 12.172 TIMING: 47861000 CPU: 59965, 0.00884558/step Wall: 59965, 0.00884558/step, 5.25575 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47861000 1801.2922 10294.3626 6849.6006 99.2370 -67787.7383 -679.7933 0.0000 0.0000 21910.6320 -27512.4072 309.6302 -49423.0392 -27347.4613 309.0782 -128.6935 -106.0551 312062.5617 13.7981 14.2177 LDB: ============= START OF LOAD BALANCING ============== 59969.6 LDB: ============== END OF LOAD BALANCING =============== 59969.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59969.7 LDB: ============= START OF LOAD BALANCING ============== 59970 LDB: Largest compute 280 load 0.040452 is 13.4% of average load 0.301349 LDB: Average compute 0.011353 is 3.8% of average load 0.301349 LDB: TIME 59970 LOAD: AVG 0.301349 MAX 0.324781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59970 LOAD: AVG 0.301349 MAX 0.324781 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59970 LOAD: AVG 0.301349 MAX 0.319219 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59970 LDB: =============== DONE WITH MIGRATION ================ 59970 Info: useSync: 1 useProxySync: 0 PRESSURE: 47861500 -198.655 20.9938 -147.542 20.9938 -109.497 -167.118 -147.542 -167.118 272.205 GPRESSURE: 47861500 -363.023 21.2108 -170.126 -25.656 13.8703 -111.813 -182.786 -129.384 314.288 PRESSAVG: 47861500 -0.218783 47.8968 50.5151 47.8968 -51.559 -13.9057 50.5151 -13.9057 7.37574 GPRESSAVG: 47861500 0.0624967 46.4427 50.8997 48.1773 -50.9802 -14.5587 50.3678 -11.2837 8.2525 TIMING: 47861500 CPU: 59969.5, 0.00899042/step Wall: 59969.5, 0.00899042/step, 5.34056 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47861500 1868.8922 10399.4865 6786.0310 78.6889 -67758.4047 -686.9130 0.0000 0.0000 21803.2164 -27509.0027 308.1123 -49312.2191 -27338.9594 309.0579 -11.9820 -11.6216 311512.1845 -14.8007 -14.2217 PRESSURE: 47862000 640.96 8.54664 26.7786 8.54664 97.2285 284.516 26.7786 284.516 135.573 GPRESSURE: 47862000 731.792 -53.4745 -139.708 7.05859 96.9223 133.059 361.702 102.237 184.548 PRESSAVG: 47862000 58.2118 71.2906 59.1329 71.2906 -35.7893 -18.4115 59.1329 -18.4115 15.941 GPRESSAVG: 47862000 57.631 69.5039 60.0946 70.4173 -35.5517 -20.2188 60.2791 -17.4458 15.8168 TIMING: 47862000 CPU: 59974, 0.00895142/step Wall: 59974, 0.00895142/step, 5.31615 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47862000 1837.6239 10366.7618 6818.3943 69.8619 -67981.7175 -466.5373 0.0000 0.0000 21867.9833 -27487.6297 309.0275 -49355.6129 -27313.9419 308.5057 291.2538 337.7543 311465.5755 12.7878 12.6320 PRESSURE: 47862500 -206.232 -166.908 -62.2377 -166.908 -1072.91 237.455 -62.2377 237.455 -28.9673 GPRESSURE: 47862500 -301.524 -179.086 -24.5434 -180.455 -740.798 367.275 35.4135 -18.2163 -206.466 PRESSAVG: 47862500 32.6615 25.6286 11.3912 25.6286 37.8692 39.5626 11.3912 39.5626 -36.7583 GPRESSAVG: 47862500 34.511 27.6932 13.2086 25.2676 35.8944 41.1158 9.01096 38.9697 -37.1392 TIMING: 47862500 CPU: 59978.5, 0.00897024/step Wall: 59978.5, 0.00897024/step, 5.32608 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47862500 1878.0843 10363.2487 6847.3558 91.1345 -67852.4024 -606.9492 0.0000 0.0000 21894.4745 -27385.0537 309.4019 -49279.5283 -27212.9116 309.3513 -436.0349 -416.2630 310721.9555 11.2575 11.0887 LDB: ============= START OF LOAD BALANCING ============== 59984 LDB: ============== END OF LOAD BALANCING =============== 59984 LDB: =============== DONE WITH MIGRATION ================ 59984 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 59984.4 LDB: Largest compute 280 load 0.043185 is 14.4% of average load 0.300045 LDB: Average compute 0.011365 is 3.8% of average load 0.300045 LDB: TIME 59984.4 LOAD: AVG 0.300045 MAX 0.330178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59984.4 LOAD: AVG 0.300045 MAX 0.330178 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59984.4 LOAD: AVG 0.300045 MAX 0.317296 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59984.4 LDB: =============== DONE WITH MIGRATION ================ 59984.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47863000 105.418 -20.4561 106.402 -20.4561 128.948 -185.697 106.402 -185.697 -183.73 GPRESSURE: 47863000 208.012 -68.0227 -37.906 238.2 127.123 -109.021 126.081 -264.446 -191.883 PRESSAVG: 47863000 24.2067 -2.5282 -45.5879 -2.5282 -47.3233 42.6135 -45.5879 42.6135 -4.08997 GPRESSAVG: 47863000 23.2543 -2.45808 -48.0388 -2.09536 -47.2319 42.812 -44.849 42.6194 -5.56788 TIMING: 47863000 CPU: 59983, 0.00902555/step Wall: 59983, 0.00902555/step, 5.35766 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47863000 1867.4536 10354.2868 6772.9783 80.8841 -67648.5832 -681.3383 0.0000 0.0000 22041.7911 -27212.5275 311.4837 -49254.3186 -27039.3980 310.1726 16.8789 47.7506 309851.3430 -9.0689 -9.8485 PRESSURE: 47863500 -410.376 -83.6796 337.86 -83.6796 -593.689 -266.991 337.86 -266.991 746.527 GPRESSURE: 47863500 -245.569 -155.413 333.908 31.9185 -497.998 -294.819 327.574 -132.517 541.344 PRESSAVG: 47863500 30.7972 24.6429 7.2565 24.6429 -55.1643 -7.63807 7.2565 -7.63807 -9.07873 GPRESSAVG: 47863500 29.0064 22.183 6.63582 22.2586 -56.1346 -7.8687 4.70342 -9.1599 -8.47815 TIMING: 47863500 CPU: 59987.5, 0.00903122/step Wall: 59987.5, 0.00903122/step, 5.35978 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47863500 1878.6855 10427.2110 6840.2201 73.6814 -67871.0335 -541.2068 0.0000 0.0000 21939.2711 -27253.1712 310.0349 -49192.4423 -27083.2219 309.9533 -85.8462 -67.4079 311199.8692 -11.1486 -11.8688 PRESSURE: 47864000 106.459 -113.517 45.6245 -113.517 -457.752 430.807 45.6245 430.807 -222.61 GPRESSURE: 47864000 38.5284 -36.7032 324.063 -277.172 -478.393 345.939 -29.8323 457.414 -92.2763 PRESSAVG: 47864000 -43.2532 63.3 35.1863 63.3 -22.2587 -28.0367 35.1863 -28.0367 -11.7907 GPRESSAVG: 47864000 -43.4341 64.2892 36.3998 62.9661 -20.9314 -27.7046 35.3993 -29.1542 -12.1902 TIMING: 47864000 CPU: 59992, 0.00896755/step Wall: 59992, 0.00896755/step, 5.32074 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47864000 1851.7674 10374.7154 6810.3237 79.9459 -67612.5313 -641.5169 0.0000 0.0000 21854.7286 -27282.5673 308.8402 -49137.2959 -27109.1042 309.4546 -191.3008 -177.3802 311105.3343 -25.7675 -25.5186 PRESSURE: 47864500 745.099 326.705 -368.214 326.705 376.234 -198.324 -368.214 -198.324 122.596 GPRESSURE: 47864500 607.196 218.526 -293.362 258.263 388.538 -271.553 -123.487 -213.08 326.327 PRESSAVG: 47864500 41.3482 18.5315 6.23674 18.5315 -26.4035 46.1302 6.23674 46.1302 16.0637 GPRESSAVG: 47864500 40.0644 17.9673 3.65243 20.2442 -27.2779 46.0371 4.8641 48.6419 15.4428 TIMING: 47864500 CPU: 59996.5, 0.00896502/step Wall: 59996.5, 0.00896502/step, 5.318 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47864500 1916.0317 10410.1402 6806.3812 77.2399 -68206.3682 -385.4070 0.0000 0.0000 21982.9949 -27398.9872 310.6528 -49381.9821 -27230.2535 310.6795 414.6428 440.6872 309824.7851 10.3361 9.4098 LDB: ============= START OF LOAD BALANCING ============== 59998.4 LDB: ============== END OF LOAD BALANCING =============== 59998.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 59998.4 LDB: ============= START OF LOAD BALANCING ============== 59998.8 LDB: Largest compute 280 load 0.043711 is 14.6% of average load 0.300227 LDB: Average compute 0.011354 is 3.8% of average load 0.300227 LDB: TIME 59998.8 LOAD: AVG 0.300227 MAX 0.328858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 59998.8 LOAD: AVG 0.300227 MAX 0.328858 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 59998.8 LOAD: AVG 0.300227 MAX 0.317976 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 59998.8 LDB: =============== DONE WITH MIGRATION ================ 59998.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47865000 WRITING COORDINATES TO RESTART FILE AT STEP 47865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47865000 -588.818 -38.591 -348.976 -38.591 663.407 172.443 -348.976 172.443 89.2696 GPRESSURE: 47865000 -491.852 -95.2672 -231.331 -115.815 617.067 21.4567 -369.996 157.393 81.3417 PRESSAVG: 47865000 -32.5118 -0.616501 1.72901 -0.616501 23.3246 1.86909 1.72901 1.86909 0.213361 GPRESSAVG: 47865000 -33.0369 -1.5011 2.97013 -1.19769 23.3419 1.81319 1.82719 3.24458 -1.09749 TIMING: 47865000 CPU: 60001, 0.00902933/step Wall: 60001, 0.00902933/step, 5.35489 hours remaining, 3763.128906 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: 47865000 1909.0652 10376.5327 6889.9415 73.3711 -67856.9152 -618.1314 0.0000 0.0000 21899.0494 -27327.0868 309.4665 -49226.1361 -27158.1000 308.8123 54.6195 68.8525 310281.4275 -2.9913 -3.5975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47865000 PRESSURE: 47865500 173.783 411.772 180.056 411.772 44.0009 -447.921 180.056 -447.921 -394.937 GPRESSURE: 47865500 173.026 347.185 106.954 173.619 110.43 -271.489 202.118 -395.521 -354.112 PRESSAVG: 47865500 37.5176 -11.9605 -0.146447 -11.9605 56.3601 3.93187 -0.146447 3.93188 11.1137 GPRESSAVG: 47865500 36.2663 -11.7795 -1.71095 -11.0872 55.3559 6.68305 -0.340705 2.29201 11.7974 TIMING: 47865500 CPU: 60005.5, 0.00899433/step Wall: 60005.5, 0.00899433/step, 5.33289 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47865500 1894.5015 10294.8912 6827.3875 88.6595 -67617.8731 -723.1296 0.0000 0.0000 21903.1692 -27332.3938 309.5247 -49235.5630 -27170.5636 309.6248 -59.0512 -23.5522 310972.3343 34.9971 34.4732 PRESSURE: 47866000 680.556 66.3194 229.998 66.3194 225.974 -173.948 229.998 -173.948 291.894 GPRESSURE: 47866000 649.152 150.7 125.484 161.379 294.548 -245.185 53.0731 1.03582 347.19 PRESSAVG: 47866000 3.70509 -53.3068 12.2632 -53.3068 -20.1585 -25.5465 12.2632 -25.5465 -21.4015 GPRESSAVG: 47866000 4.29082 -52.5325 12.0862 -52.5004 -18.0502 -25.6938 12.5478 -27.3952 -22.3743 TIMING: 47866000 CPU: 60009.9, 0.0089517/step Wall: 60009.9, 0.0089517/step, 5.30637 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47866000 1788.2130 10309.2849 6841.6235 99.6360 -67662.6400 -748.0540 0.0000 0.0000 22113.7663 -27258.1702 312.5008 -49371.9365 -27090.6396 310.1657 399.4748 430.2969 309833.2668 -12.6183 -12.0446 LDB: ============= START OF LOAD BALANCING ============== 60012.8 LDB: ============== END OF LOAD BALANCING =============== 60012.8 LDB: =============== DONE WITH MIGRATION ================ 60012.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60013.1 LDB: Largest compute 2540 load 0.040210 is 13.3% of average load 0.301727 LDB: Average compute 0.011387 is 3.8% of average load 0.301727 LDB: TIME 60013.1 LOAD: AVG 0.301727 MAX 0.322503 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60013.1 LOAD: AVG 0.301727 MAX 0.322503 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60013.1 LOAD: AVG 0.301727 MAX 0.319734 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60013.2 LDB: =============== DONE WITH MIGRATION ================ 60013.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47866500 114.089 -59.9716 -476.383 -59.9716 652.511 -185.918 -476.383 -185.918 463.087 GPRESSURE: 47866500 228.634 81.4222 -556.63 -72.0242 636.762 -185.595 -251.374 -299.234 457.087 PRESSAVG: 47866500 2.88339 -5.66228 22.0518 -5.66228 42.5453 -7.98559 22.0518 -7.98559 -24.3519 GPRESSAVG: 47866500 4.10157 -5.56678 22.8042 -3.82595 43.257 -6.6307 21.2292 -7.46123 -25.7218 TIMING: 47866500 CPU: 60014.4, 0.00898976/step Wall: 60014.4, 0.00898976/step, 5.32768 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47866500 1830.0871 10251.5591 6848.7182 95.0709 -67924.4643 -537.1342 0.0000 0.0000 22004.2717 -27431.8915 310.9535 -49436.1633 -27254.4636 310.0899 409.8959 440.8277 310888.8618 7.0256 7.2123 PRESSURE: 47867000 48.6015 74.33 -445.407 74.33 -240.789 -231.356 -445.407 -231.356 201.144 GPRESSURE: 47867000 170.692 -256.437 -359.707 -71.47 -263.277 -167.124 -420.151 -325.502 174.297 PRESSAVG: 47867000 -53.7974 34.0803 -66.0257 34.0803 11.54 -15.4374 -66.0257 -15.4374 -3.86697 GPRESSAVG: 47867000 -53.8192 35.0927 -65.1755 33.9391 10.7242 -14.1957 -68.0432 -16.6898 -3.21399 TIMING: 47867000 CPU: 60018.9, 0.00899545/step Wall: 60018.9, 0.00899545/step, 5.3298 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47867000 1891.6084 10365.1039 6872.7620 86.2888 -68079.4994 -559.0191 0.0000 0.0000 21913.7524 -27509.0030 309.6743 -49422.7554 -27338.4006 309.5614 2.9855 27.2373 310375.6156 -15.3748 -15.4364 PRESSURE: 47867500 280.078 256.793 -99.8347 256.793 70.0144 -548.092 -99.8347 -548.092 -12.9325 GPRESSURE: 47867500 206.681 121.907 -123.871 373.455 126.801 -396.497 56.985 -525.96 66.3174 PRESSAVG: 47867500 0.853094 36.5908 -6.28572 36.5908 29.1409 -65.1654 -6.28572 -65.1654 5.48801 GPRESSAVG: 47867500 0.271507 36.029 -5.76526 36.5118 29.2124 -66.7215 -5.03584 -64.6811 4.36071 TIMING: 47867500 CPU: 60023.4, 0.00894892/step Wall: 60023.4, 0.00894891/step, 5.30099 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47867500 1914.4617 10398.6424 6877.0224 77.4315 -67663.8264 -660.1878 0.0000 0.0000 21774.8964 -27281.5598 307.7121 -49056.4562 -27115.5666 310.3387 112.3866 133.2666 311151.3347 11.8273 11.2815 LDB: ============= START OF LOAD BALANCING ============== 60027.1 LDB: ============== END OF LOAD BALANCING =============== 60027.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60027.2 LDB: ============= START OF LOAD BALANCING ============== 60027.5 LDB: Largest compute 280 load 0.039021 is 13.0% of average load 0.300145 LDB: Average compute 0.011367 is 3.8% of average load 0.300145 LDB: TIME 60027.5 LOAD: AVG 0.300145 MAX 0.327932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60027.5 LOAD: AVG 0.300145 MAX 0.327932 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60027.5 LOAD: AVG 0.300145 MAX 0.317707 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60027.5 LDB: =============== DONE WITH MIGRATION ================ 60027.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47868000 385.885 -187.835 572.549 -187.835 157.218 -239.018 572.549 -239.018 -438.071 GPRESSURE: 47868000 347.688 -232.118 483.36 -234.28 229.52 -256.502 498.336 -133.854 -411.17 PRESSAVG: 47868000 33.6603 -17.0511 -27.8208 -17.0511 -44.7978 -10.81 -27.8208 -10.81 -7.33171 GPRESSAVG: 47868000 32.259 -14.8784 -27.3948 -14.5177 -42.8583 -10.4733 -30.1516 -9.21849 -9.67981 TIMING: 47868000 CPU: 60027.9, 0.00896191/step Wall: 60027.9, 0.00896191/step, 5.30744 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47868000 1871.5101 10282.2865 6827.8383 76.5233 -67774.5304 -702.4122 0.0000 0.0000 21979.4838 -27439.3006 310.6032 -49418.7844 -27272.3731 309.6246 35.0108 55.3459 311079.6834 -6.1564 -6.7597 PRESSURE: 47868500 98.0596 -12.8424 22.476 -12.8424 334.17 -128.946 22.476 -128.946 -543.266 GPRESSURE: 47868500 63.8045 -7.01132 19.059 -79.852 540.331 -194.901 -100.038 -344.389 -671.253 PRESSAVG: 47868500 -15.0916 -32.0209 -3.37583 -32.0209 -28.9509 17.7542 -3.37583 17.7542 -5.83438 GPRESSAVG: 47868500 -15.6298 -32.4959 -3.03342 -31.8181 -28.8193 18.3848 -3.30261 16.858 -7.14647 TIMING: 47868500 CPU: 60032.4, 0.00893151/step Wall: 60032.4, 0.00893151/step, 5.2882 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47868500 1884.6346 10327.4263 6858.5344 82.1605 -67822.9979 -626.1907 0.0000 0.0000 21964.2527 -27332.1801 310.3879 -49296.4328 -27156.4282 309.9597 -37.0120 -22.3723 311188.8211 -16.6256 -17.1985 PRESSURE: 47869000 -159.551 -357.867 154.983 -357.867 226.637 -328.229 154.983 -328.229 521.075 GPRESSURE: 47869000 -170.994 -214.584 402.494 -163.225 241.49 -234.503 143.752 -295.494 465.867 PRESSAVG: 47869000 -30.1336 48.9988 15.1554 48.9988 28.9608 -32.9083 15.1554 -32.9083 -16.5557 GPRESSAVG: 47869000 -28.6215 48.146 17.0665 49.6908 28.116 -31.0012 14.7369 -31.4447 -15.8792 TIMING: 47869000 CPU: 60036.8, 0.00889346/step Wall: 60036.8, 0.00889346/step, 5.26444 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47869000 1903.9948 10397.3024 6823.0058 97.5060 -67912.4658 -758.9247 0.0000 0.0000 21910.0973 -27539.4842 309.6226 -49449.5815 -27365.0348 310.0915 196.0540 178.7881 310764.5692 -5.9095 -5.4616 LDB: ============= START OF LOAD BALANCING ============== 60041.4 LDB: ============== END OF LOAD BALANCING =============== 60041.4 LDB: =============== DONE WITH MIGRATION ================ 60041.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60041.8 LDB: Largest compute 280 load 0.040152 is 13.3% of average load 0.301664 LDB: Average compute 0.011381 is 3.8% of average load 0.301664 LDB: TIME 60041.8 LOAD: AVG 0.301664 MAX 0.323428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60041.8 LOAD: AVG 0.301664 MAX 0.323428 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60041.8 LOAD: AVG 0.301664 MAX 0.319023 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60041.8 LDB: =============== DONE WITH MIGRATION ================ 60041.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47869500 592.927 -243.478 -197.581 -243.478 820.913 144.591 -197.581 144.591 -28.0294 GPRESSURE: 47869500 641.96 -176.864 -100.733 -209.41 857.7 23.7202 54.1656 247.917 -94.3065 PRESSAVG: 47869500 3.97196 3.84026 -6.22339 3.84026 -34.9878 -27.6018 -6.22339 -27.6018 14.8535 GPRESSAVG: 47869500 2.03052 3.93561 -8.03324 4.50914 -32.7538 -27.4143 -4.64529 -26.9796 14.5792 TIMING: 47869500 CPU: 60041.2, 0.00887811/step Wall: 60041.2, 0.0088781/step, 5.25411 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47869500 1882.8383 10322.6601 6835.4829 98.2483 -68140.1309 -211.5022 0.0000 0.0000 21859.7102 -27352.6933 308.9106 -49212.4035 -27190.9261 308.7495 461.9368 468.4512 309782.0445 -5.3875 -5.3814 WRITING COORDINATES TO DCD FILE AT STEP 47870000 WRITING COORDINATES TO RESTART FILE AT STEP 47870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47870000 -53.8362 -88.9754 -64.7958 -88.9754 510.37 194.01 -64.7958 194.01 433.926 GPRESSURE: 47870000 43.9693 -56.6327 -141.499 -65.3474 549.531 151.447 -73.7002 9.09735 321.137 PRESSAVG: 47870000 -15.8271 -47.2494 -33.0399 -47.2494 -9.82146 3.7173 -33.0399 3.7173 -3.37213 GPRESSAVG: 47870000 -16.0368 -48.9154 -35.347 -46.9635 -10.747 3.3897 -34.7194 4.45604 -1.98005 TIMING: 47870000 CPU: 60045.7, 0.00889174/step Wall: 60045.7, 0.00889175/step, 5.26095 hours remaining, 3763.128906 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: 47870000 1856.0846 10400.9371 6789.1722 97.6603 -67751.4662 -637.7536 0.0000 0.0000 21926.7985 -27318.5671 309.8587 -49245.3656 -27159.8229 309.8400 296.8196 304.8791 310654.9310 -9.6736 -9.5879 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47870000 PRESSURE: 47870500 570.987 -227.451 68.0241 -227.451 169.763 356.101 68.0241 356.101 6.31194 GPRESSURE: 47870500 508.171 -158.554 -41.618 -297.517 109.453 317.238 -62.1304 319.132 129.87 PRESSAVG: 47870500 8.84948 -49.6038 -56.7473 -49.6038 -2.13108 51.3552 -56.7473 51.3552 1.344 GPRESSAVG: 47870500 8.20943 -49.8732 -55.9325 -50.187 -2.40289 53.5931 -59.1323 50.5493 1.05565 TIMING: 47870500 CPU: 60050.2, 0.00895996/step Wall: 60050.2, 0.00895996/step, 5.30007 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47870500 1855.4868 10214.7912 6860.1619 84.1059 -67663.6698 -681.5660 0.0000 0.0000 21965.4476 -27365.2425 310.4048 -49330.6901 -27181.7460 309.4156 249.0207 249.1650 312249.0549 2.6875 2.2874 LDB: ============= START OF LOAD BALANCING ============== 60055.7 LDB: ============== END OF LOAD BALANCING =============== 60055.7 LDB: =============== DONE WITH MIGRATION ================ 60055.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60056.1 LDB: Largest compute 280 load 0.039842 is 13.2% of average load 0.301699 LDB: Average compute 0.011389 is 3.8% of average load 0.301699 LDB: TIME 60056.1 LOAD: AVG 0.301699 MAX 0.328533 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60056.1 LOAD: AVG 0.301699 MAX 0.328533 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60056.1 LOAD: AVG 0.301699 MAX 0.319457 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60056.1 LDB: =============== DONE WITH MIGRATION ================ 60056.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47871000 -694.951 714.927 -21.1113 714.927 59.593 -183.569 -21.1113 -183.569 394.544 GPRESSURE: 47871000 -618.404 707.296 59.935 768.701 4.76524 28.0272 17.2589 -356.024 414.415 PRESSAVG: 47871000 -48.0223 2.9807 -54.2957 2.9807 66.6021 23.4877 -54.2957 23.4877 1.23505 GPRESSAVG: 47871000 -48.5891 2.53259 -53.9158 3.91172 67.8996 23.2256 -54.7335 23.8195 -0.147284 TIMING: 47871000 CPU: 60054.7, 0.00902114/step Wall: 60054.7, 0.00902114/step, 5.335 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47871000 1847.6883 10479.4434 6834.3162 78.1195 -67942.8535 -683.4510 0.0000 0.0000 21978.1915 -27408.5457 310.5849 -49386.7371 -27228.5697 309.6329 -80.2713 -66.4080 310491.3774 6.6050 6.3877 PRESSURE: 47871500 -110.711 -147.564 13.1464 -147.564 -494.442 252.912 13.1464 252.912 -462.652 GPRESSURE: 47871500 -129.197 -92.0849 190.603 19.8769 -405.015 237.381 194.764 357.771 -451.397 PRESSAVG: 47871500 -21.7848 6.02504 -79.1385 6.02504 22.3694 5.19862 -79.1385 5.19862 -5.25553 GPRESSAVG: 47871500 -22.8491 4.53828 -78.483 8.14922 23.645 3.94233 -80.6977 6.99865 -5.1686 TIMING: 47871500 CPU: 60059.2, 0.00895683/step Wall: 60059.2, 0.00895683/step, 5.29573 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47871500 1859.2282 10333.8642 6805.3549 86.7348 -67707.3598 -652.6412 0.0000 0.0000 22063.4865 -27211.3323 311.7903 -49274.8189 -27028.8511 310.6183 -355.9354 -328.5363 310098.8041 -1.5569 -1.4576 PRESSURE: 47872000 12.6783 -135.383 20.4092 -135.383 309.06 313.307 20.4092 313.307 481.278 GPRESSURE: 47872000 50.4276 -309.224 -13.1251 -68.819 358.475 383.368 -80.527 384.233 394.271 PRESSAVG: 47872000 -79.8258 -28.4599 -58.1131 -28.4599 46.9061 -119.369 -58.1131 -119.369 16.624 GPRESSAVG: 47872000 -78.9846 -28.5955 -57.8593 -27.9228 46.4359 -120.828 -56.4639 -120.005 16.721 TIMING: 47872000 CPU: 60063.6, 0.00888353/step Wall: 60063.6, 0.00888353/step, 5.25115 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47872000 1918.0123 10230.9158 6854.2686 95.8985 -67810.5279 -538.1174 0.0000 0.0000 22025.0244 -27224.5258 311.2467 -49249.5502 -27059.1579 310.6281 267.6721 267.7247 310687.2801 -5.4319 -5.2759 PRESSURE: 47872500 352.936 137.191 17.5783 137.191 -23.0137 -170.633 17.5783 -170.633 293.098 GPRESSURE: 47872500 317.237 174.735 -83.289 141.323 20.2458 114.91 77.0334 -189.107 320.647 PRESSAVG: 47872500 -31.8889 17.4764 27.1136 17.4764 28.3595 18.9945 27.1136 18.9945 -38.2831 GPRESSAVG: 47872500 -31.2992 17.2109 25.4379 18.7818 29.3717 21.135 27.7209 18.3597 -37.0754 TIMING: 47872500 CPU: 60068.1, 0.00890029/step Wall: 60068.1, 0.00890029/step, 5.25982 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47872500 1938.2424 10318.9688 6832.5323 76.4169 -67747.2419 -586.6243 0.0000 0.0000 22022.1850 -27145.5208 311.2066 -49167.7058 -26974.5712 311.0207 207.6734 219.3766 310369.7318 -13.9375 -13.0009 LDB: ============= START OF LOAD BALANCING ============== 60070 LDB: ============== END OF LOAD BALANCING =============== 60070 LDB: =============== DONE WITH MIGRATION ================ 60070 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60070.4 LDB: Largest compute 2478 load 0.038938 is 12.9% of average load 0.301429 LDB: Average compute 0.011380 is 3.8% of average load 0.301429 LDB: TIME 60070.4 LOAD: AVG 0.301429 MAX 0.32498 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60070.4 LOAD: AVG 0.301429 MAX 0.32498 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60070.4 LOAD: AVG 0.301429 MAX 0.319441 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60070.4 LDB: =============== DONE WITH MIGRATION ================ 60070.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47873000 -24.8897 -204.88 121.678 -204.88 -214.562 417.285 121.678 417.285 -238.098 GPRESSURE: 47873000 -133.846 -155.824 187.288 -72.5529 -105.852 299.073 202.273 359.751 -132.391 PRESSAVG: 47873000 -88.481 -49.295 67.221 -49.295 50.3057 -7.28677 67.221 -7.28677 -7.86096 GPRESSAVG: 47873000 -87.6228 -49.1662 67.3348 -46.5645 48.0544 -7.98125 66.1689 -9.66346 -9.19655 TIMING: 47873000 CPU: 60072.5, 0.00891435/step Wall: 60072.5, 0.00891435/step, 5.26689 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47873000 1886.5094 10338.4895 6847.8176 90.8582 -67789.4915 -564.1255 0.0000 0.0000 22012.6597 -27177.2826 311.0720 -49189.9423 -27009.1823 311.4273 -159.1831 -124.0298 312212.8906 -15.3454 -16.2550 PRESSURE: 47873500 -137.671 374.362 -23.1881 374.362 -484.584 -308.645 -23.1881 -308.645 -560.254 GPRESSURE: 47873500 -179.223 402.672 -39.0254 249.04 -434.429 -527.581 -50.9658 -247.506 -444.096 PRESSAVG: 47873500 -40.2872 -36.3331 -23.2862 -36.3331 21.429 19.906 -23.2862 19.906 5.35156 GPRESSAVG: 47873500 -42.1272 -34.9746 -22.4734 -38.616 23.2309 19.2161 -24.519 20.7425 4.4794 TIMING: 47873500 CPU: 60077, 0.00887657/step Wall: 60077, 0.00887657/step, 5.24334 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47873500 1880.6304 10318.5447 6852.2111 89.2497 -67698.7815 -644.2343 0.0000 0.0000 21835.0539 -27367.3260 308.5622 -49202.3799 -27192.5064 311.1739 -394.1693 -352.5826 312032.7789 -4.5022 -4.8056 PRESSURE: 47874000 -210.429 -369.437 -192.471 -369.437 -374.924 -258.327 -192.471 -258.327 5.69654 GPRESSURE: 47874000 -153.163 -296.175 -305.91 -289.379 -374.969 -396.332 -143.063 -203.584 32.9441 PRESSAVG: 47874000 -31.9785 -39.9774 46.7016 -39.9774 76.7372 -5.64076 46.7016 -5.64076 12.957 GPRESSAVG: 47874000 -32.1189 -37.5107 47.1074 -39.2118 75.5229 -5.37751 47.0563 -4.37536 13.511 TIMING: 47874000 CPU: 60081.4, 0.00886314/step Wall: 60081.4, 0.00886314/step, 5.23418 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47874000 1805.3163 10354.7127 6815.6235 73.9439 -67582.1903 -749.6276 0.0000 0.0000 21895.1223 -27387.0992 309.4110 -49282.2215 -27210.8088 309.6266 -193.2188 -165.0624 311730.2365 19.2386 18.9716 LDB: ============= START OF LOAD BALANCING ============== 60084.2 LDB: ============== END OF LOAD BALANCING =============== 60084.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60084.2 LDB: ============= START OF LOAD BALANCING ============== 60084.6 LDB: Largest compute 280 load 0.041006 is 13.6% of average load 0.300591 LDB: Average compute 0.011308 is 3.8% of average load 0.300591 LDB: TIME 60084.6 LOAD: AVG 0.300591 MAX 0.321072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60084.6 LOAD: AVG 0.300591 MAX 0.321072 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60084.6 LOAD: AVG 0.300591 MAX 0.318285 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60084.6 LDB: =============== DONE WITH MIGRATION ================ 60084.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47874500 -168.543 -24.167 -144.4 -24.167 -151.104 -258.649 -144.4 -258.649 -426.751 GPRESSURE: 47874500 -105.791 103.823 -39.2944 -66.7492 -233.972 -193.053 -134.747 -270.873 -417.205 PRESSAVG: 47874500 47.1585 -32.2674 -20.706 -32.2674 -18.0643 21.5352 -20.706 21.5352 22.214 GPRESSAVG: 47874500 46.192 -35.9548 -23.0825 -32.7322 -18.0464 20.9488 -20.3858 20.9435 23.6833 TIMING: 47874500 CPU: 60085.8, 0.00891481/step Wall: 60085.8, 0.00891481/step, 5.26345 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47874500 1846.0632 10239.5366 6857.8941 82.0442 -67753.4451 -560.8793 0.0000 0.0000 21728.4127 -27560.3735 307.0552 -49288.7863 -27392.7402 309.6695 -248.7996 -252.3227 310375.1071 17.1028 17.2763 WRITING COORDINATES TO DCD FILE AT STEP 47875000 WRITING COORDINATES TO RESTART FILE AT STEP 47875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47875000 -521.786 -362.598 -109.298 -362.598 -996.372 171.667 -109.298 171.667 -182.61 GPRESSURE: 47875000 -487.533 -209.854 -167.605 -100.524 -930.996 104.836 -160.592 230.214 -232.043 PRESSAVG: 47875000 -38.6261 -48.1543 7.13536 -48.1543 55.2084 -48.6667 7.13536 -48.6667 -3.15406 GPRESSAVG: 47875000 -39.2467 -48.6827 7.78353 -48.2535 55.7914 -47.4588 5.43723 -46.037 -2.78475 TIMING: 47875000 CPU: 60090.3, 0.00895167/step Wall: 60090.3, 0.00895167/step, 5.28397 hours remaining, 3763.128906 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: 47875000 1858.7892 10450.8008 6764.4226 85.4193 -67475.9805 -835.6561 0.0000 0.0000 21883.4022 -27268.8025 309.2454 -49152.2047 -27106.7748 307.4611 -566.9224 -550.1906 311446.0363 4.4761 4.5867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47875000 PRESSURE: 47875500 228.623 66.3402 33.9844 66.3402 -37.014 -16.0455 33.9844 -16.0455 -1202.44 GPRESSURE: 47875500 212.449 67.3111 -106.05 28.1548 -66.9088 29.5395 72.9947 -270.779 -991.094 PRESSAVG: 47875500 18.4549 -8.77178 57.5569 -8.77178 46.705 -4.46426 57.5569 -4.46426 35.6316 GPRESSAVG: 47875500 16.6483 -7.96844 55.8646 -8.35586 45.3132 -6.14849 60.3138 -1.70995 38.0568 TIMING: 47875500 CPU: 60094.8, 0.00896921/step Wall: 60094.8, 0.00896921/step, 5.29308 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47875500 1935.8858 10372.4507 6777.1221 79.6264 -67834.0213 -626.6544 0.0000 0.0000 22089.7373 -27205.8534 312.1612 -49295.5907 -27029.3380 309.9115 -336.9437 -281.8514 310291.5710 33.5972 33.3395 LDB: ============= START OF LOAD BALANCING ============== 60098.5 LDB: ============== END OF LOAD BALANCING =============== 60098.5 LDB: =============== DONE WITH MIGRATION ================ 60098.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60098.9 LDB: Largest compute 280 load 0.038639 is 12.9% of average load 0.300489 LDB: Average compute 0.011337 is 3.8% of average load 0.300489 LDB: TIME 60098.9 LOAD: AVG 0.300489 MAX 0.32393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60098.9 LOAD: AVG 0.300489 MAX 0.32393 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60098.9 LOAD: AVG 0.300489 MAX 0.317402 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60098.9 LDB: =============== DONE WITH MIGRATION ================ 60098.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47876000 -205.874 -156.019 10.9732 -156.019 -251.067 -105.845 10.9732 -105.845 206.526 GPRESSURE: 47876000 -17.3999 -192.492 -44.2402 -129.549 -191.744 -80.7027 -48.161 78.7725 37.7127 PRESSAVG: 47876000 -17.7271 -47.998 17.1255 -47.998 -20.1737 15.2592 17.1255 15.2592 -33.365 GPRESSAVG: 47876000 -17.3042 -49.2195 16.0341 -48.4879 -21.243 14.4179 16.4284 11.9633 -34.4519 TIMING: 47876000 CPU: 60099.3, 0.00896688/step Wall: 60099.3, 0.00896688/step, 5.29046 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47876000 1915.5263 10313.2016 6833.0531 84.0327 -67605.3137 -651.2560 0.0000 0.0000 22087.9797 -27022.7764 312.1364 -49110.7561 -26837.8023 310.7653 -83.4715 -57.1438 311963.6999 -23.7553 -24.3330 PRESSURE: 47876500 4.36433 105.057 220.689 105.057 -11.1141 -537.676 220.689 -537.676 536.549 GPRESSURE: 47876500 54.4828 90.5692 283.384 -165.746 32.0851 -536.038 158.919 -631.827 558.78 PRESSAVG: 47876500 10.5881 27.4232 -79.364 27.4232 -21.4277 -48.6526 -79.364 -48.6526 14.9324 GPRESSAVG: 47876500 10.3426 29.0203 -78.9649 26.6036 -20.2816 -48.2207 -78.6245 -48.307 15.2153 TIMING: 47876500 CPU: 60103.8, 0.00894949/step Wall: 60103.8, 0.00894949/step, 5.27896 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47876500 1824.7183 10384.5925 6912.7533 91.6259 -67571.5600 -738.1324 0.0000 0.0000 21976.5872 -27119.4152 310.5623 -49096.0024 -26946.2291 310.6990 176.5997 215.1158 310427.5525 1.3643 1.7588 PRESSURE: 47877000 -128.389 -128.939 226.613 -128.939 -306.576 37.5518 226.613 37.5518 96.3978 GPRESSURE: 47877000 29.5001 -147.158 131.473 -161.761 -355.306 4.58798 167.121 44.2731 -19.3985 PRESSAVG: 47877000 -40.6869 -29.1788 42.355 -29.1788 10.7656 -4.97056 42.355 -4.97056 -11.8966 GPRESSAVG: 47877000 -40.3623 -28.6153 44.6526 -28.6841 9.26239 -4.48191 42.7601 -7.83943 -12.9981 TIMING: 47877000 CPU: 60108.2, 0.00888308/step Wall: 60108.2, 0.00888308/step, 5.23855 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47877000 1874.5335 10302.1353 6838.2168 82.5166 -67587.2322 -708.3018 0.0000 0.0000 22099.1108 -27099.0210 312.2937 -49198.1318 -26927.9849 311.0855 -112.8556 -115.0681 311844.5912 -13.9393 -14.6993 LDB: ============= START OF LOAD BALANCING ============== 60112.8 LDB: ============== END OF LOAD BALANCING =============== 60112.8 LDB: =============== DONE WITH MIGRATION ================ 60112.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60113.2 LDB: Largest compute 280 load 0.043960 is 14.7% of average load 0.299583 LDB: Average compute 0.011343 is 3.8% of average load 0.299583 LDB: TIME 60113.2 LOAD: AVG 0.299583 MAX 0.321201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60113.2 LOAD: AVG 0.299583 MAX 0.321201 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60113.2 LOAD: AVG 0.299583 MAX 0.315852 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60113.2 LDB: =============== DONE WITH MIGRATION ================ 60113.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47877500 -518.856 -57.4528 -245.923 -57.4528 -9.5289 -173.731 -245.923 -173.731 126.009 GPRESSURE: 47877500 -400.184 -100.821 -74.7198 38.2857 -68.6816 -147.792 -208.471 104.599 81.6545 PRESSAVG: 47877500 -21.3747 -18.0417 36.6307 -18.0417 -8.75139 -38.9259 36.6307 -38.9259 6.4463 GPRESSAVG: 47877500 -20.4859 -19.3048 37.3448 -16.0828 -9.29868 -38.5899 37.2902 -35.1275 8.21567 TIMING: 47877500 CPU: 60112.7, 0.00894579/step Wall: 60112.7, 0.00894579/step, 5.27429 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47877500 1929.0663 10381.4884 6880.1098 85.6337 -67612.0984 -714.0902 0.0000 0.0000 21931.4092 -27118.4811 309.9238 -49049.8903 -26956.5698 310.3071 -134.1254 -129.0705 310986.9994 -7.8933 -7.1896 PRESSURE: 47878000 190.173 -82.72 -55.9124 -82.72 -44.5327 18.4251 -55.9124 18.4251 -401.146 GPRESSURE: 47878000 235.266 -103.104 -112.049 -82.5857 -159.747 -109.862 -140.847 203.685 -269.722 PRESSAVG: 47878000 13.2949 27.244 60.5456 27.244 40.1474 13.3372 60.5456 13.3372 9.383 GPRESSAVG: 47878000 12.1869 29.5457 59.2352 24.9876 38.3336 12.6817 58.6522 14.3596 10.3946 TIMING: 47878000 CPU: 60117.2, 0.00896595/step Wall: 60117.2, 0.00896595/step, 5.28493 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47878000 1850.6410 10300.1873 6848.1676 89.8951 -67683.7005 -723.7986 0.0000 0.0000 22067.4909 -27251.1171 311.8469 -49318.6080 -27071.8768 310.4764 -85.1685 -64.7345 311039.2763 20.9418 20.3050 PRESSURE: 47878500 -65.4855 -352.337 33.2698 -352.337 -242.31 -133.931 33.2698 -133.931 -94.2876 GPRESSURE: 47878500 -214.856 -394.664 -56.1076 -222.387 -16.7546 -125.476 286.614 -140.131 -137.932 PRESSAVG: 47878500 6.97991 17.0231 63.5013 17.0231 -59.4199 9.58969 63.5013 9.58969 5.09667 GPRESSAVG: 47878500 6.0761 18.548 65.4867 17.7275 -60.4885 8.98478 63.3669 9.36895 5.99702 TIMING: 47878500 CPU: 60121.6, 0.00894657/step Wall: 60121.6, 0.00894657/step, 5.27226 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47878500 1927.9978 10315.4383 6783.0979 79.4193 -67460.5496 -798.2736 0.0000 0.0000 22068.5384 -27084.3315 311.8617 -49152.8699 -26916.6387 310.0703 -134.0276 -123.1810 310211.6753 -15.7811 -16.1385 LDB: ============= START OF LOAD BALANCING ============== 60127.2 LDB: ============== END OF LOAD BALANCING =============== 60127.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60127.2 LDB: ============= START OF LOAD BALANCING ============== 60127.5 LDB: Largest compute 280 load 0.044113 is 14.7% of average load 0.300057 LDB: Average compute 0.011361 is 3.8% of average load 0.300057 LDB: TIME 60127.5 LOAD: AVG 0.300057 MAX 0.322684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60127.5 LOAD: AVG 0.300057 MAX 0.322684 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60127.5 LOAD: AVG 0.300057 MAX 0.317869 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60127.5 LDB: =============== DONE WITH MIGRATION ================ 60127.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47879000 -551.292 -41.8919 14.3089 -41.8919 -160.791 -72.0263 14.3089 -72.0263 -193.602 GPRESSURE: 47879000 -540.015 26.5338 51.1331 70.7794 -224.735 69.0493 159.996 118.515 -157.207 PRESSAVG: 47879000 -10.2538 -6.75016 15.2406 -6.75016 31.5729 53.2029 15.2406 53.2029 10.8455 GPRESSAVG: 47879000 -11.5453 -7.95359 14.6953 -3.2257 30.747 53.2683 13.9603 52.3087 11.4723 TIMING: 47879000 CPU: 60126.1, 0.00900355/step Wall: 60126.1, 0.00900355/step, 5.30459 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47879000 1871.2355 10345.7020 6822.8367 89.1656 -67311.1077 -842.6462 0.0000 0.0000 21880.8396 -27143.9746 309.2092 -49024.8141 -26982.5724 311.1724 -301.8951 -307.3186 311982.1345 10.7215 10.2247 PRESSURE: 47879500 -131.861 226.539 59.0137 226.539 201.835 81.5521 59.0137 81.5521 61.1094 GPRESSURE: 47879500 -26.0419 140.155 -25.1071 123.036 138.34 -84.3998 169.696 236.328 106.389 PRESSAVG: 47879500 -63.1395 -36.9977 -31.4331 -36.9977 20.9088 37.465 -31.4331 37.465 -5.55657 GPRESSAVG: 47879500 -64.4227 -33.8299 -31.7569 -37.6591 20.1475 38.8661 -30.2714 36.1142 -5.04438 TIMING: 47879500 CPU: 60130.6, 0.00893691/step Wall: 60130.6, 0.00893692/step, 5.26409 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47879500 1856.6771 10433.4592 6853.8410 74.2199 -67705.5068 -723.4497 0.0000 0.0000 22006.4831 -27204.2761 310.9847 -49210.7592 -27030.5636 310.1423 43.6945 72.8957 309836.8501 -15.9291 -16.4399 WRITING COORDINATES TO DCD FILE AT STEP 47880000 WRITING COORDINATES TO RESTART FILE AT STEP 47880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47880000 794.044 199.147 208.934 199.147 297.387 -193.819 208.934 -193.819 238.941 GPRESSURE: 47880000 1001.21 202.121 317.811 191.858 176.129 -150.218 304.865 -368.223 139.326 PRESSAVG: 47880000 -16.9199 -24.4032 -18.7269 -24.4032 -11.6683 -16.8206 -18.7269 -16.8206 11.7735 GPRESSAVG: 47880000 -18.8975 -25.2829 -17.3587 -22.4376 -11.256 -15.2584 -17.2393 -19.0813 11.5763 TIMING: 47880000 CPU: 60135.1, 0.00895034/step Wall: 60135.1, 0.00895034/step, 5.27076 hours remaining, 3763.128906 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: 47880000 1849.6792 10394.1129 6842.9349 88.2585 -68122.8300 -276.3924 0.0000 0.0000 21874.4416 -27349.7954 309.1188 -49224.2370 -27178.4861 309.9137 443.4574 438.8870 311251.6879 -5.6049 -6.1924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47880000 PRESSURE: 47880500 173.613 -122.142 -20.074 -122.142 598.073 232.219 -20.074 232.219 123.244 GPRESSURE: 47880500 360.641 -180.53 -44.3196 -129.317 586.438 138.379 -32.1917 -115.067 26.18 PRESSAVG: 47880500 15.0791 -54.7733 19.9096 -54.7733 -77.1326 0.192363 19.9096 0.192363 2.91844 GPRESSAVG: 47880500 14.7167 -54.7268 17.5246 -55.6612 -76.8221 -0.0358993 17.3463 -1.17335 2.72008 TIMING: 47880500 CPU: 60139.6, 0.00895802/step Wall: 60139.6, 0.00895802/step, 5.27403 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47880500 1911.8064 10367.1182 6778.2526 73.1152 -67818.3016 -561.2186 0.0000 0.0000 21912.0553 -27337.1725 309.6503 -49249.2278 -27171.1511 309.6725 298.3100 324.4197 311157.8147 -19.7117 -19.7951 LDB: ============= START OF LOAD BALANCING ============== 60141.5 LDB: ============== END OF LOAD BALANCING =============== 60141.5 LDB: =============== DONE WITH MIGRATION ================ 60141.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60141.9 LDB: Largest compute 280 load 0.041973 is 14.0% of average load 0.299861 LDB: Average compute 0.011351 is 3.8% of average load 0.299861 LDB: TIME 60141.9 LOAD: AVG 0.299861 MAX 0.321418 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60141.9 LOAD: AVG 0.299861 MAX 0.321418 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60141.9 LOAD: AVG 0.299861 MAX 0.316745 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60141.9 LDB: =============== DONE WITH MIGRATION ================ 60141.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47881000 -219.717 296.786 156.547 296.786 -389.239 248.873 156.547 248.873 -556.213 GPRESSURE: 47881000 -176.779 185.915 145.621 36.1177 -263.252 142.594 121.854 148.193 -606.033 PRESSAVG: 47881000 -21.2256 -47.0291 -65.9551 -47.0291 -10.0109 -20.7714 -65.9551 -20.7714 -8.15546 GPRESSAVG: 47881000 -19.6982 -48.1139 -68.037 -47.9648 -9.95254 -20.9476 -63.9415 -20.3564 -7.47779 TIMING: 47881000 CPU: 60144, 0.00894195/step Wall: 60144, 0.00894195/step, 5.26333 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47881000 1914.2151 10492.7823 6866.3062 78.3920 -67611.9358 -678.2250 0.0000 0.0000 21894.6357 -27043.8295 309.4042 -48938.4652 -26879.9183 310.2482 -388.3898 -348.6881 311451.1215 -13.1306 -12.3762 PRESSURE: 47881500 762.488 83.7654 251.076 83.7654 -265.813 -337.601 251.076 -337.601 207.929 GPRESSURE: 47881500 569.858 67.5827 177.137 -36.2551 -165.587 -381.698 211.338 -396.332 292.264 PRESSAVG: 47881500 -19.7667 -82.3915 39.988 -82.3915 22.1932 56.1152 39.988 56.1152 -1.92295 GPRESSAVG: 47881500 -23.3553 -82.6308 42.1678 -83.9466 24.685 55.3668 39.5261 58.1109 -0.869001 TIMING: 47881500 CPU: 60148.5, 0.0088851/step Wall: 60148.5, 0.0088851/step, 5.22863 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47881500 1842.4008 10372.0387 6807.1015 77.9052 -67937.2391 -418.9902 0.0000 0.0000 21987.6718 -27269.1113 310.7189 -49256.7831 -27097.8702 311.1664 234.8682 232.1786 311083.0423 0.1678 0.1536 PRESSURE: 47882000 -182.789 192.669 -71.5058 192.669 -168.162 264.302 -71.5058 264.302 695.651 GPRESSURE: 47882000 -48.282 175.221 9.37488 111.872 -201.471 213.824 -92.4214 251.547 635.486 PRESSAVG: 47882000 10.9327 -32.775 55.4868 -32.775 -16.3177 2.59108 55.4868 2.59108 2.49079 GPRESSAVG: 47882000 12.4178 -31.7886 55.1114 -33.9354 -17.6059 2.39941 56.8118 2.54957 1.33049 TIMING: 47882000 CPU: 60153, 0.00897344/step Wall: 60153, 0.00897345/step, 5.27938 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47882000 1903.3290 10366.3976 6820.8074 79.3650 -67620.0493 -790.9816 0.0000 0.0000 21887.4717 -27353.6602 309.3029 -49241.1319 -27189.9557 310.6811 114.9000 128.5778 310905.8638 -0.9647 -1.2859 LDB: ============= START OF LOAD BALANCING ============== 60155.8 LDB: ============== END OF LOAD BALANCING =============== 60155.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60155.8 LDB: ============= START OF LOAD BALANCING ============== 60156.2 LDB: Largest compute 2471 load 0.041887 is 13.9% of average load 0.302054 LDB: Average compute 0.011389 is 3.8% of average load 0.302054 LDB: TIME 60156.2 LOAD: AVG 0.302054 MAX 0.326428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60156.2 LOAD: AVG 0.302054 MAX 0.326428 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60156.2 LOAD: AVG 0.302054 MAX 0.319838 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60156.2 LDB: =============== DONE WITH MIGRATION ================ 60156.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47882500 678.095 -108.041 -260.274 -108.041 316.569 -352.929 -260.274 -352.929 -230.543 GPRESSURE: 47882500 771.962 114.121 -159.271 -188.938 227.763 -404.286 -351.728 -469.585 -130.908 PRESSAVG: 47882500 -14.7391 22.2192 8.61939 22.2192 51.9214 14.102 8.61939 14.102 -11.0615 GPRESSAVG: 47882500 -13.9748 22.85 7.41336 20.1778 52.1297 15.4346 7.12098 11.7976 -10.9108 TIMING: 47882500 CPU: 60157.5, 0.00902192/step Wall: 60157.5, 0.00902192/step, 5.30664 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47882500 1884.1323 10335.8590 6895.8434 75.5281 -68036.1475 -535.8189 0.0000 0.0000 22056.0516 -27324.5521 311.6852 -49380.6037 -27154.4333 309.3483 254.7070 289.6058 309500.2170 8.7069 9.0814 PRESSURE: 47883000 274.106 206.442 202.096 206.442 469.932 -224.167 202.096 -224.167 417.989 GPRESSURE: 47883000 195.628 239.73 63.0089 15.1592 480.286 -177.898 47.9265 -307.204 549.748 PRESSAVG: 47883000 2.89881 88.1582 34.9498 88.1582 -10.7974 -25.6882 34.9498 -25.6882 -11.1227 GPRESSAVG: 47883000 3.30154 88.6989 36.4845 88.6193 -12.4339 -27.327 33.7065 -26.086 -9.01122 TIMING: 47883000 CPU: 60161.9, 0.00892176/step Wall: 60161.9, 0.00892176/step, 5.24649 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47883000 1819.3463 10374.6138 6894.3933 81.3771 -68004.2004 -469.7963 0.0000 0.0000 21885.7415 -27418.5247 309.2785 -49304.2661 -27255.2379 309.2136 387.3423 408.5538 311340.8899 -6.3405 -6.0479 PRESSURE: 47883500 294.054 -96.4378 -87.6359 -96.4378 490.232 44.5758 -87.6359 44.5758 296.74 GPRESSURE: 47883500 212.113 -209.763 -24.7781 -194.39 463.506 78.882 -262.197 64.2114 423.607 PRESSAVG: 47883500 -14.5387 32.5655 71.4762 32.5655 9.57962 -4.42297 71.4762 -4.42297 -32.901 GPRESSAVG: 47883500 -15.9794 31.6839 72.7979 33.5341 10.2855 -2.83044 69.9394 -2.1808 -35.151 TIMING: 47883500 CPU: 60166.4, 0.00895639/step Wall: 60166.4, 0.00895639/step, 5.26561 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47883500 1837.4473 10439.7680 6895.2388 87.5843 -68082.3456 -438.8222 0.0000 0.0000 22016.9123 -27244.2170 311.1321 -49261.1293 -27067.5494 309.3721 360.3420 366.4087 310812.9096 -12.6200 -13.6150 LDB: ============= START OF LOAD BALANCING ============== 60170.1 LDB: ============== END OF LOAD BALANCING =============== 60170.1 LDB: =============== DONE WITH MIGRATION ================ 60170.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60170.5 LDB: Largest compute 2483 load 0.039799 is 13.2% of average load 0.301641 LDB: Average compute 0.011378 is 3.8% of average load 0.301641 LDB: TIME 60170.5 LOAD: AVG 0.301641 MAX 0.323944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60170.5 LOAD: AVG 0.301641 MAX 0.323944 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60170.5 LOAD: AVG 0.301641 MAX 0.319666 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60170.5 LDB: =============== DONE WITH MIGRATION ================ 60170.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47884000 -174.957 161.424 259.182 161.424 135.899 -87.2917 259.182 -87.2917 278.699 GPRESSURE: 47884000 -102.948 154.599 226.116 370.009 119.962 -35.5305 154.319 -130.84 230.217 PRESSAVG: 47884000 -73.7439 18.0702 -28.638 18.0702 -4.31215 7.13121 -28.638 7.13121 12.7302 GPRESSAVG: 47884000 -71.8071 17.7249 -29.2368 18.5321 -3.93269 10.7187 -28.0825 6.67688 11.594 TIMING: 47884000 CPU: 60170.9, 0.00899514/step Wall: 60170.9, 0.00899515/step, 5.28715 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47884000 1902.4650 10300.6537 6906.3457 82.0885 -68001.6899 -609.7175 0.0000 0.0000 22128.6555 -27291.1990 312.7112 -49419.8545 -27114.5247 310.4671 79.8802 82.4107 309017.8660 -21.7753 -21.3819 PRESSURE: 47884500 -560.246 256.653 -230.534 256.653 558.604 3.69774 -230.534 3.69774 -336.349 GPRESSURE: 47884500 -350.188 309.013 -214.391 279.082 421.923 -261.12 -168.144 -18.5285 -373.132 PRESSAVG: 47884500 26.3371 -22.6061 -12.7925 -22.6061 -27.6776 1.39084 -12.7925 1.39084 8.74101 GPRESSAVG: 47884500 25.8756 -23.4306 -13.2746 -22.8986 -28.622 3.14549 -13.2986 0.536434 11.4588 TIMING: 47884500 CPU: 60175.4, 0.00896009/step Wall: 60175.4, 0.00896009/step, 5.2653 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47884500 1908.3208 10272.3889 6840.6261 91.6348 -67903.9264 -638.0233 0.0000 0.0000 21995.4073 -27433.5718 310.8282 -49428.9791 -27261.3955 309.9098 -112.6637 -100.4658 309377.8392 2.4669 2.9041 WRITING COORDINATES TO DCD FILE AT STEP 47885000 WRITING COORDINATES TO RESTART FILE AT STEP 47885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47885000 356.968 -114.825 302.848 -114.825 512.973 243.284 302.848 243.284 -464.341 GPRESSURE: 47885000 527.927 -88.1693 103.44 -68.205 371.004 153.97 247.642 282.994 -437.974 PRESSAVG: 47885000 -9.16947 -37.7722 36.2463 -37.7722 22.9881 4.15106 36.2464 4.15106 1.34678 GPRESSAVG: 47885000 -7.32349 -37.2915 35.9138 -36.7573 25.6065 4.31002 35.974 3.37337 3.28611 TIMING: 47885000 CPU: 60179.9, 0.00894498/step Wall: 60179.9, 0.00894498/step, 5.25517 hours remaining, 3763.128906 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: 47885000 1897.8518 10364.4411 6869.3197 102.1334 -67639.4496 -744.2432 0.0000 0.0000 21889.0421 -27260.9047 309.3251 -49149.9468 -27082.1440 309.7691 135.2000 153.6522 310327.2444 5.0551 7.1897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47885000 LDB: ============= START OF LOAD BALANCING ============== 60184.5 LDB: ============== END OF LOAD BALANCING =============== 60184.5 LDB: =============== DONE WITH MIGRATION ================ 60184.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60184.8 LDB: Largest compute 280 load 0.038796 is 12.9% of average load 0.299641 LDB: Average compute 0.011332 is 3.8% of average load 0.299641 LDB: TIME 60184.8 LOAD: AVG 0.299641 MAX 0.328629 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60184.8 LOAD: AVG 0.299641 MAX 0.328629 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60184.8 LOAD: AVG 0.299641 MAX 0.317307 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60184.8 LDB: =============== DONE WITH MIGRATION ================ 60184.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47885500 497.241 -21.9968 -206.061 -21.9968 -231.021 -148.71 -206.061 -148.71 23.1512 GPRESSURE: 47885500 451.739 -226.287 -153.426 -47.3125 -139.259 -187.23 -427.596 -109.12 -62.7745 PRESSAVG: 47885500 -12.7534 -27.7698 -35.3437 -27.7698 -54.0893 -40.6671 -35.3437 -40.6671 3.87102 GPRESSAVG: 47885500 -13.4801 -26.9058 -36.0123 -27.8455 -53.7852 -41.3771 -36.0613 -37.3561 3.51831 TIMING: 47885500 CPU: 60184.3, 0.0089315/step Wall: 60184.3, 0.0089315/step, 5.24601 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47885500 1812.8559 10457.9850 6849.3518 82.8695 -67919.6889 -644.4717 0.0000 0.0000 21953.3097 -27407.7886 310.2333 -49361.0983 -27228.4188 309.0046 96.4569 83.2354 309664.5620 -20.9906 -21.2490 PRESSURE: 47886000 -241.135 -126.581 338.409 -126.581 152.972 28.5808 338.409 28.5808 504.975 GPRESSURE: 47886000 -147.859 -192.56 370.726 -162.522 255.571 23.775 530.843 50.5057 325.817 PRESSAVG: 47886000 -2.5521 -43.7395 -4.90439 -43.7395 39.6658 65.314 -4.90439 65.314 -12.8024 GPRESSAVG: 47886000 -2.03229 -44.1382 -5.27517 -41.5666 39.9059 67.8274 -4.0046 64.3122 -12.7681 TIMING: 47886000 CPU: 60188.8, 0.00892057/step Wall: 60188.8, 0.00892057/step, 5.23836 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47886000 1833.0544 10438.2235 6882.0864 79.6025 -67937.5430 -400.7694 0.0000 0.0000 21881.0150 -27224.3305 309.2117 -49105.3455 -27065.7738 310.2095 138.9371 144.5098 310734.7904 8.1038 8.3685 PRESSURE: 47886500 -29.6695 -27.7401 251.12 -27.7401 22.5234 -94.3921 251.12 -94.3921 165.399 GPRESSURE: 47886500 45.8629 -33.8683 316.097 -85.0921 67.5402 -54.2637 87.0698 -85.3866 124.111 PRESSAVG: 47886500 -86.8598 -20.6582 -40.8521 -20.6582 79.9145 17.145 -40.8521 17.145 9.75992 GPRESSAVG: 47886500 -88.849 -21.7478 -40.7431 -23.4505 81.3384 16.3369 -42.7217 18.6254 11.0278 TIMING: 47886500 CPU: 60193.2, 0.00892198/step Wall: 60193.2, 0.00892198/step, 5.23795 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47886500 1839.5922 10398.6201 6867.0777 79.2373 -67717.7481 -671.3971 0.0000 0.0000 21965.4613 -27239.1565 310.4050 -49204.6178 -27067.5096 311.4865 52.7509 79.1715 310341.0953 0.9382 1.1724 LDB: ============= START OF LOAD BALANCING ============== 60198.7 LDB: ============== END OF LOAD BALANCING =============== 60198.7 LDB: =============== DONE WITH MIGRATION ================ 60198.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60199.1 LDB: Largest compute 280 load 0.041106 is 13.7% of average load 0.300462 LDB: Average compute 0.011327 is 3.8% of average load 0.300462 LDB: TIME 60199.1 LOAD: AVG 0.300462 MAX 0.324715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60199.1 LOAD: AVG 0.300462 MAX 0.324715 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60199.1 LOAD: AVG 0.300462 MAX 0.31831 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60199.1 LDB: =============== DONE WITH MIGRATION ================ 60199.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47887000 -175.018 -138.949 331.3 -138.949 -212.13 250.507 331.3 250.507 -671.176 GPRESSURE: 47887000 -15.2798 -283.022 388.644 -132.139 -320.123 155.988 222.716 198.538 -734.942 PRESSAVG: 47887000 -45.1556 30.6722 -35.9021 30.6722 0.456159 3.08136 -35.9021 3.08136 0.817882 GPRESSAVG: 47887000 -44.3685 29.5393 -34.5166 30.5227 1.6173 1.6444 -35.5053 3.07112 2.02921 TIMING: 47887000 CPU: 60197.7, 0.00892955/step Wall: 60197.7, 0.00892955/step, 5.24115 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47887000 1878.2193 10543.6924 6823.4098 80.0242 -67862.0947 -602.7486 0.0000 0.0000 21915.0539 -27224.4438 309.6927 -49139.4977 -27060.6948 309.9637 -352.7746 -356.7817 310992.7027 -14.6272 -13.5740 PRESSURE: 47887500 -332.92 196.66 -168.551 196.66 40.7776 154.134 -168.551 154.134 -291.076 GPRESSURE: 47887500 -259.068 385.747 -335.65 288.858 69.7996 108.502 -217.267 271.166 -334.854 PRESSAVG: 47887500 21.6132 5.27207 -16.811 5.27207 -105.974 12.9066 -16.811 12.9066 -8.90373 GPRESSAVG: 47887500 21.5572 2.87173 -16.541 6.19447 -105.926 13.8704 -15.956 11.7657 -9.96521 TIMING: 47887500 CPU: 60202.2, 0.00895005/step Wall: 60202.2, 0.00895004/step, 5.25194 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47887500 1880.8118 10251.5247 6843.0808 78.2126 -67851.9325 -630.9323 0.0000 0.0000 22002.1745 -27427.0604 310.9238 -49429.2350 -27253.4347 309.6718 -194.4062 -174.7074 311431.8175 -31.0881 -31.4447 PRESSURE: 47888000 -535.25 148.727 288.053 148.727 167.481 -185.191 288.053 -185.191 -418.495 GPRESSURE: 47888000 -556.157 81.3084 473.799 281.498 197.628 -121.075 135.819 -89.921 -387.8 PRESSAVG: 47888000 -27.1645 -5.59294 48.5661 -5.59294 17.6087 9.54034 48.5661 9.54034 6.05549 GPRESSAVG: 47888000 -28.4068 -6.03243 47.6004 -3.54784 16.7905 9.4452 49.7924 10.3793 6.72149 TIMING: 47888000 CPU: 60206.7, 0.00897546/step Wall: 60206.7, 0.00897546/step, 5.2656 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47888000 1858.9515 10169.1954 6820.7807 80.6186 -67672.5773 -697.9078 0.0000 0.0000 21933.9052 -27507.0338 309.9591 -49440.9390 -27333.1630 309.0451 -262.0880 -248.7766 311327.0679 -1.1667 -1.6316 PRESSURE: 47888500 -204.104 287.79 142.798 287.79 77.3264 46.7787 142.798 46.7787 -275.179 GPRESSURE: 47888500 -255.952 135.972 261.459 131.853 197.668 192.814 80.479 149.217 -265.155 PRESSAVG: 47888500 -16.2175 17.9099 56.6864 17.9099 52.4532 3.79615 56.6864 3.79615 2.32926 GPRESSAVG: 47888500 -15.7624 16.7168 57.6264 16.8978 53.0664 3.14533 57.5696 3.95255 0.633469 TIMING: 47888500 CPU: 60211.1, 0.00895376/step Wall: 60211.1, 0.00895376/step, 5.25163 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47888500 1858.8553 10206.3808 6875.8607 83.1696 -67896.2584 -470.9680 0.0000 0.0000 21920.6439 -27422.3161 309.7717 -49342.9599 -27250.0505 309.5657 -133.9857 -107.8131 311351.1080 12.8550 12.6458 LDB: ============= START OF LOAD BALANCING ============== 60213.1 LDB: ============== END OF LOAD BALANCING =============== 60213.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60213.1 LDB: ============= START OF LOAD BALANCING ============== 60213.4 LDB: Largest compute 280 load 0.041975 is 14.0% of average load 0.300103 LDB: Average compute 0.011323 is 3.8% of average load 0.300103 LDB: TIME 60213.5 LOAD: AVG 0.300103 MAX 0.325897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60213.5 LOAD: AVG 0.300103 MAX 0.325897 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60213.5 LOAD: AVG 0.300103 MAX 0.318028 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60213.5 LDB: =============== DONE WITH MIGRATION ================ 60213.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47889000 468.271 38.2196 -215.221 38.2196 -445.58 -3.86867 -215.221 -3.86867 353.471 GPRESSURE: 47889000 331.029 -89.4203 -99.5349 313.482 -194.396 -166.689 -31.2921 117.593 334.082 PRESSAVG: 47889000 -16.8121 -69.2749 -30.8646 -69.2749 -28.7777 -50.5798 -30.8646 -50.5798 -6.10286 GPRESSAVG: 47889000 -16.1155 -67.701 -32.5164 -67.8808 -29.8831 -52.0294 -32.3478 -50.6107 -4.76582 TIMING: 47889000 CPU: 60215.6, 0.00895256/step Wall: 60215.6, 0.00895256/step, 5.24968 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47889000 1881.2762 10311.2558 6872.0104 84.8175 -68031.0546 -416.0927 0.0000 0.0000 22037.4010 -27260.3864 311.4216 -49297.7874 -27088.8103 309.5081 125.3876 156.9048 310364.9489 -17.2309 -16.9215 PRESSURE: 47889500 -336.313 -47.6181 63.2528 -47.6181 -462.642 -19.895 63.2528 -19.895 -203.229 GPRESSURE: 47889500 -269.645 -119.046 14.6683 -74.4667 -377.662 -45.5548 11.5812 114.16 -205.835 PRESSAVG: 47889500 -21.6898 -15.2586 -29.4759 -15.2586 30.4682 -2.70643 -29.4759 -2.70643 -0.659492 GPRESSAVG: 47889500 -21.2231 -15.5377 -29.6733 -15.2064 30.2356 -3.63491 -30.1125 -2.58064 -1.53242 TIMING: 47889500 CPU: 60220.1, 0.00892703/step Wall: 60220.1, 0.00892703/step, 5.23347 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47889500 1887.1876 10389.0296 6895.5375 88.5154 -67723.7562 -748.0233 0.0000 0.0000 21957.5506 -27253.9588 310.2932 -49211.5094 -27090.5116 310.0694 -334.0614 -284.3806 311027.5195 2.7063 2.4933 WRITING COORDINATES TO DCD FILE AT STEP 47890000 WRITING COORDINATES TO RESTART FILE AT STEP 47890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47890000 51.5434 88.4011 -122.517 88.4011 -550.956 147.2 -122.517 147.2 -200.951 GPRESSURE: 47890000 82.4032 45.9147 -5.07545 41.41 -534.643 193.406 -35.505 120.643 -226.559 PRESSAVG: 47890000 -4.02953 -12.0787 -17.5621 -12.0787 -20.4669 23.0236 -17.5621 23.0236 3.23309 GPRESSAVG: 47890000 -4.19604 -9.71568 -17.013 -11.728 -20.0021 23.6149 -17.4974 23.767 1.93468 TIMING: 47890000 CPU: 60224.5, 0.00892555/step Wall: 60224.5, 0.00892555/step, 5.23137 hours remaining, 3763.128906 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: 47890000 1781.4067 10276.1194 6851.4486 91.1839 -67813.8624 -523.4338 0.0000 0.0000 21901.8148 -27435.3228 309.5056 -49337.1376 -27266.7934 309.2911 -233.4548 -226.2663 311572.0740 -7.0878 -7.4211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47890000 LDB: ============= START OF LOAD BALANCING ============== 60227.4 LDB: ============== END OF LOAD BALANCING =============== 60227.4 LDB: =============== DONE WITH MIGRATION ================ 60227.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60227.7 LDB: Largest compute 280 load 0.043025 is 14.3% of average load 0.300998 LDB: Average compute 0.011342 is 3.8% of average load 0.300998 LDB: TIME 60227.7 LOAD: AVG 0.300998 MAX 0.319137 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60227.7 LOAD: AVG 0.300998 MAX 0.319137 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60227.7 LOAD: AVG 0.300998 MAX 0.318782 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60227.7 LDB: =============== DONE WITH MIGRATION ================ 60227.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47890500 509.129 -79.9232 -25.0518 -79.9232 -210.894 329.453 -25.0518 329.453 151.337 GPRESSURE: 47890500 435.698 175.169 35.0278 -111.989 -209.635 356.622 38.6972 473.245 322.135 PRESSAVG: 47890500 40.6191 -60.4597 -6.43273 -60.4597 -77.3246 -42.4357 -6.43273 -42.4357 1.52727 GPRESSAVG: 47890500 40.1264 -62.153 -8.23535 -63.3032 -75.3623 -42.3222 -6.12965 -42.8179 3.23139 TIMING: 47890500 CPU: 60229, 0.00894996/step Wall: 60229, 0.00894996/step, 5.24443 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47890500 1879.1032 10408.0772 6823.4247 87.8633 -67753.2158 -454.4242 0.0000 0.0000 22075.3301 -26933.8415 311.9576 -49009.1716 -26757.3192 310.1237 149.8569 182.7325 311558.5028 -11.7261 -10.6682 PRESSURE: 47891000 -347.689 43.9716 -60.8413 43.9716 -338.025 51.01 -60.8413 51.01 1.31295 GPRESSURE: 47891000 -225.963 29.7132 -84.3531 215.611 -339.292 105.715 -4.48767 17.3989 -65.4692 PRESSAVG: 47891000 35.0927 -26.4149 -62.5821 -26.4149 -25.6588 -10.3472 -62.5821 -10.3472 17.1219 GPRESSAVG: 47891000 35.2436 -26.4145 -62.8637 -25.9224 -25.5477 -8.65635 -62.7093 -11.3828 16.4634 TIMING: 47891000 CPU: 60233.5, 0.00888347/step Wall: 60233.5, 0.00888347/step, 5.20423 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47891000 1862.2460 10298.9556 6864.8587 82.2848 -67786.9342 -516.4590 0.0000 0.0000 22101.6903 -27093.3577 312.3301 -49195.0481 -26908.2022 311.4257 -228.1335 -210.2415 312589.5264 8.8520 8.7198 PRESSURE: 47891500 116.696 -421.092 -120.619 -421.092 268.03 58.7049 -120.619 58.7049 -151.33 GPRESSURE: 47891500 5.61229 -221.858 -151.111 -136.776 295.774 49.5701 -105.313 -32.9742 6.13131 PRESSAVG: 47891500 72.284 -48.6279 -11.3774 -48.6279 -66.3696 79.7957 -11.3774 79.7957 26.579 GPRESSAVG: 47891500 74.8134 -48.102 -10.7896 -48.6751 -66.9786 80.6732 -11.4916 81.7551 26.053 TIMING: 47891500 CPU: 60237.9, 0.00895936/step Wall: 60237.9, 0.00895936/step, 5.24745 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47891500 1884.1719 10435.3461 6912.3238 89.1438 -67492.9403 -723.4189 0.0000 0.0000 22047.0262 -26848.3475 311.5577 -48895.3738 -26676.4405 311.0477 77.7987 102.5058 311447.5441 10.8312 11.2960 LDB: ============= START OF LOAD BALANCING ============== 60241.7 LDB: ============== END OF LOAD BALANCING =============== 60241.7 LDB: =============== DONE WITH MIGRATION ================ 60241.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60242 LDB: Largest compute 280 load 0.044318 is 14.8% of average load 0.299814 LDB: Average compute 0.011346 is 3.8% of average load 0.299814 LDB: TIME 60242 LOAD: AVG 0.299814 MAX 0.324208 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60242 LOAD: AVG 0.299814 MAX 0.324208 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60242 LOAD: AVG 0.299814 MAX 0.317517 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60242.1 LDB: =============== DONE WITH MIGRATION ================ 60242.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47892000 80.4962 -134.115 105.108 -134.115 29.4817 -397.265 105.108 -397.265 259.73 GPRESSURE: 47892000 142.944 -226.005 88.1824 95.1002 115.472 -334.883 84.0827 -407.297 113.128 PRESSAVG: 47892000 47.9734 -73.4595 -12.1455 -73.4595 -57.7701 28.7276 -12.1455 28.7276 -9.16982 GPRESSAVG: 47892000 48.6511 -75.0675 -13.8759 -71.622 -57.1414 30.5131 -14.2748 27.532 -9.07434 TIMING: 47892000 CPU: 60242.4, 0.00893454/step Wall: 60242.4, 0.00893454/step, 5.23167 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47892000 1834.3856 10460.9966 6898.3737 79.1573 -67245.5969 -769.3713 0.0000 0.0000 22122.6909 -26619.3641 312.6269 -48742.0550 -26440.5572 312.9640 123.2361 123.8480 313046.2665 -6.3222 -5.8549 PRESSURE: 47892500 -209.09 -572.146 -268.208 -572.146 107.811 -68.5692 -268.208 -68.5692 -668.712 GPRESSURE: 47892500 -236.596 -384.192 -345.006 -593.219 -49.9814 -128.68 -315.017 -10.0095 -460.215 PRESSAVG: 47892500 39.0337 19.6605 16.5111 19.6605 -70.3403 29.1634 16.5111 29.1634 -3.13109 GPRESSAVG: 47892500 35.8374 19.01 14.2564 20.7306 -72.4922 30.2353 18.7049 31.0051 -1.33638 TIMING: 47892500 CPU: 60246.9, 0.00890038/step Wall: 60246.9, 0.00890038/step, 5.21043 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47892500 1836.9897 10504.2963 6902.0155 78.8762 -67423.3265 -730.3358 0.0000 0.0000 22084.9998 -26746.4849 312.0943 -48831.4847 -26571.3540 313.1827 -256.6634 -248.9311 311709.1002 -11.4792 -12.6637 PRESSURE: 47893000 792.699 -200.034 40.1537 -200.034 96.5901 4.88228 40.1537 4.88228 511.771 GPRESSURE: 47893000 743.415 -275.445 10.9448 -84.8527 90.3756 -155.818 13.6079 -81.4785 628.705 PRESSAVG: 47893000 67.3236 -89.2089 10.9117 -89.2089 -14.5032 54.622 10.9117 54.622 25.5731 GPRESSAVG: 47893000 68.6979 -88.0322 10.9051 -87.9449 -13.6225 53.893 11.6051 55.5206 24.2043 TIMING: 47893000 CPU: 60251.3, 0.00888008/step Wall: 60251.3, 0.00888008/step, 5.19731 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47893000 1841.7349 10375.4523 6844.4513 75.4372 -67448.4720 -640.0032 0.0000 0.0000 22198.0907 -26753.3088 313.6924 -48951.3995 -26574.1160 313.6616 467.0199 487.4983 311292.2380 26.1312 26.4266 LDB: ============= START OF LOAD BALANCING ============== 60255.9 LDB: ============== END OF LOAD BALANCING =============== 60255.9 LDB: =============== DONE WITH MIGRATION ================ 60255.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60256.2 LDB: Largest compute 280 load 0.043055 is 14.3% of average load 0.300258 LDB: Average compute 0.011317 is 3.8% of average load 0.300258 LDB: TIME 60256.2 LOAD: AVG 0.300258 MAX 0.323117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60256.3 LOAD: AVG 0.300258 MAX 0.323117 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60256.3 LOAD: AVG 0.300258 MAX 0.317769 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60256.3 LDB: =============== DONE WITH MIGRATION ================ 60256.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47893500 270.831 -23.6249 16.2518 -23.6249 -193.241 274.64 16.2518 274.64 517.94 GPRESSURE: 47893500 399.301 -93.4405 -84.1327 -73.9312 -107.293 238.381 -51.8196 78.3631 429.78 PRESSAVG: 47893500 54.3651 -21.0556 55.3952 -21.0556 -63.4565 -13.8908 55.3952 -13.8908 4.6993 GPRESSAVG: 47893500 56.1248 -19.0253 56.9163 -23.5623 -61.2461 -11.222 55.336 -14.5591 3.88432 TIMING: 47893500 CPU: 60255.7, 0.00886368/step Wall: 60255.7, 0.00886368/step, 5.18649 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47893500 1833.8065 10374.2738 6872.2817 74.5815 -67650.9521 -571.1148 0.0000 0.0000 21900.3776 -27166.7458 309.4853 -49067.1234 -26991.0903 311.1321 198.5099 240.5960 310277.8144 -1.4641 -0.4123 PRESSURE: 47894000 -493.202 124.833 -189.463 124.833 -434.739 -233.328 -189.463 -233.328 15.8667 GPRESSURE: 47894000 -520.835 87.375 26.8538 246.652 -351.154 -202.415 -196.834 -321.959 -35.3195 PRESSAVG: 47894000 46.3081 -35.3092 21.126 -35.3092 -0.189016 -11.8418 21.126 -11.8418 16.3 GPRESSAVG: 47894000 45.2364 -36.0325 18.8605 -33.5448 -1.8593 -10.6036 21.0397 -10.2715 16.0336 TIMING: 47894000 CPU: 60260.2, 0.00892894/step Wall: 60260.2, 0.00892894/step, 5.22343 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47894000 1864.2753 10301.0361 6874.3114 75.9385 -67867.2112 -690.5115 0.0000 0.0000 21906.7688 -27535.3926 309.5756 -49442.1614 -27353.2746 309.6789 -304.0250 -302.4359 311391.1223 20.8064 19.8036 PRESSURE: 47894500 -65.3452 -238.707 -67.307 -238.707 84.6302 -599.308 -67.307 -599.308 -64.5245 GPRESSURE: 47894500 -13.5223 -87.7659 101.158 -221.404 129.862 -485.25 -62.3932 -516.759 -123.162 PRESSAVG: 47894500 37.2773 5.49945 34.6923 5.49945 -3.87388 -45.4416 34.6923 -45.4416 -30.254 GPRESSAVG: 47894500 36.1847 6.33274 35.8891 4.75393 -3.98978 -44.6711 34.6886 -45.2519 -28.6484 TIMING: 47894500 CPU: 60264.7, 0.00898462/step Wall: 60264.7, 0.00898462/step, 5.25476 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47894500 1853.0727 10377.8583 6896.9915 85.7374 -67943.9230 -555.7654 0.0000 0.0000 21838.6522 -27447.3764 308.6130 -49286.0286 -27282.4474 309.0607 -15.0799 -2.2739 309969.4361 1.0498 1.1822 LDB: ============= START OF LOAD BALANCING ============== 60270.2 LDB: ============== END OF LOAD BALANCING =============== 60270.2 LDB: =============== DONE WITH MIGRATION ================ 60270.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60270.6 LDB: Largest compute 280 load 0.040853 is 13.6% of average load 0.300698 LDB: Average compute 0.011358 is 3.8% of average load 0.300698 LDB: TIME 60270.6 LOAD: AVG 0.300698 MAX 0.335139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60270.6 LOAD: AVG 0.300698 MAX 0.335139 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60270.6 LOAD: AVG 0.300698 MAX 0.317861 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60270.6 LDB: =============== DONE WITH MIGRATION ================ 60270.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47895000 WRITING COORDINATES TO RESTART FILE AT STEP 47895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47895000 -249.907 172.208 -143.022 172.208 -49.3968 400.561 -143.022 400.561 -61.8836 GPRESSURE: 47895000 -251.559 91.5573 32.6938 105.05 -143.744 373.903 -137.271 521.654 103.233 PRESSAVG: 47895000 -25.9788 38.8373 -17.4646 38.8373 11.1902 19.977 -17.4646 19.977 27.4619 GPRESSAVG: 47895000 -26.8683 39.1922 -16.8615 40.8124 11.259 17.4797 -16.1636 21.2093 27.4137 TIMING: 47895000 CPU: 60269.2, 0.00901414/step Wall: 60269.2, 0.00901414/step, 5.27077 hours remaining, 3763.128906 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: 47895000 1896.6656 10350.3351 6800.5669 85.5017 -67919.1577 -573.5610 0.0000 0.0000 21787.6111 -27572.0382 307.8917 -49359.6493 -27387.7236 309.2528 -120.3957 -97.3567 311675.1967 4.2244 3.9348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47895000 PRESSURE: 47895500 37.387 -187.808 -310.58 -187.808 120.811 134.97 -310.58 134.97 -233.539 GPRESSURE: 47895500 -103.816 -162.252 -327.029 -260.669 229.62 106.694 -244.481 304.439 -185.747 PRESSAVG: 47895500 13.5258 -31.7828 -6.47373 -31.7828 -21.559 40.5536 -6.47373 40.5536 11.164 GPRESSAVG: 47895500 13.5079 -31.6561 -6.05887 -33.1724 -20.5939 41.7216 -7.39628 39.6301 10.0099 TIMING: 47895500 CPU: 60273.7, 0.00900192/step Wall: 60273.7, 0.00900192/step, 5.26237 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47895500 1914.9630 10364.6011 6837.9488 93.5400 -67833.1099 -418.4464 0.0000 0.0000 21795.8770 -27244.6263 308.0085 -49040.5034 -27090.3737 309.3326 -25.1135 -19.9810 310940.6636 1.0436 0.9746 PRESSURE: 47896000 334.704 192.112 270.854 192.112 -72.5707 -88.0304 270.854 -88.0304 656.715 GPRESSURE: 47896000 368.244 253.108 137.702 -48.4354 19.3622 -17.1959 319.667 -176.241 581.853 PRESSAVG: 47896000 75.0531 -19.6795 11.0266 -19.6795 -78.3889 52.2902 11.0266 52.2902 16.3331 GPRESSAVG: 47896000 73.0358 -18.8404 11.866 -21.1243 -78.9573 50.3316 13.0259 53.3489 15.8222 TIMING: 47896000 CPU: 60278.2, 0.00891181/step Wall: 60278.2, 0.00891181/step, 5.20846 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47896000 1789.9400 10224.4589 6822.5693 83.8866 -67758.3293 -486.3861 0.0000 0.0000 21922.3164 -27401.5442 309.7953 -49323.8606 -27232.9372 309.2144 306.2828 323.1530 311006.8908 4.3324 3.3002 PRESSURE: 47896500 -489.415 352.602 23.2778 352.602 -355.437 -90.565 23.2778 -90.565 -361.757 GPRESSURE: 47896500 -408.84 317.297 -104.7 264.841 -391.729 5.66217 -40.2596 -158.377 -292.199 PRESSAVG: 47896500 46.7264 -49.4894 -1.55661 -49.4894 -58.5967 15.1653 -1.55661 15.1653 15.8928 GPRESSAVG: 47896500 48.7733 -47.883 -0.270866 -48.5393 -58.3514 17.2532 -4.88933 17.6957 17.3452 TIMING: 47896500 CPU: 60282.7, 0.0090332/step Wall: 60282.7, 0.0090332/step, 5.27815 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47896500 1898.7789 10325.4134 6842.3302 79.5552 -67479.3621 -903.1996 0.0000 0.0000 21940.4318 -27296.0522 310.0513 -49236.4841 -27125.4816 309.2828 -402.2030 -364.2559 310538.7709 1.3408 2.5891 LDB: ============= START OF LOAD BALANCING ============== 60284.6 LDB: ============== END OF LOAD BALANCING =============== 60284.6 LDB: =============== DONE WITH MIGRATION ================ 60284.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60285 LDB: Largest compute 280 load 0.042724 is 14.2% of average load 0.301575 LDB: Average compute 0.011377 is 3.8% of average load 0.301575 LDB: TIME 60285 LOAD: AVG 0.301575 MAX 0.325362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60285 LOAD: AVG 0.301575 MAX 0.325362 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60285 LOAD: AVG 0.301575 MAX 0.319665 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60285 LDB: =============== DONE WITH MIGRATION ================ 60285 Info: useSync: 1 useProxySync: 0 PRESSURE: 47897000 -55.255 -266.978 -137.624 -266.978 -16.2805 358.012 -137.624 358.012 -144.808 GPRESSURE: 47897000 -83.2487 -208.268 -154.922 -98.538 207.07 243.612 -311.68 211.166 -228.854 PRESSAVG: 47897000 64.567 -37.1076 29.7953 -37.1076 -91.5841 7.56019 29.7953 7.56019 2.09385 GPRESSAVG: 47897000 63.9309 -37.3612 28.7598 -34.927 -92.2881 8.51244 31.226 6.96185 2.86351 TIMING: 47897000 CPU: 60287.2, 0.00896757/step Wall: 60287.2, 0.00896757/step, 5.23856 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47897000 1866.9871 10451.8931 6871.8807 89.1575 -67810.8782 -650.9479 0.0000 0.0000 21974.0428 -27207.8647 310.5263 -49181.9076 -27041.0540 310.4501 -72.1145 -35.0110 310859.2797 -8.3077 -8.4979 PRESSURE: 47897500 0.225845 -10.6246 -129.38 -10.6246 124.236 16.8551 -129.38 16.8551 48.3313 GPRESSURE: 47897500 67.6278 62.5704 -210.154 -180.528 82.9466 55.59 -310.319 64.0757 131.372 PRESSAVG: 47897500 39.891 -38.271 -47.3851 -38.271 -36.4186 -17.5162 -47.3851 -17.5162 -23.8425 GPRESSAVG: 47897500 39.3374 -38.0727 -47.7959 -39.6275 -36.3139 -18.7949 -46.5891 -16.3674 -22.5148 TIMING: 47897500 CPU: 60291.6, 0.00885275/step Wall: 60291.6, 0.00885275/step, 5.17025 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47897500 1899.9130 10489.7680 6810.1200 77.5798 -67688.5001 -744.4018 0.0000 0.0000 21999.8412 -27155.6800 310.8909 -49155.5212 -26981.8818 309.7065 57.5979 93.9821 310733.7425 -6.7900 -6.4971 PRESSURE: 47898000 -531.635 118.49 -183.502 118.49 -201.268 33.5206 -183.502 33.5206 -529.002 GPRESSURE: 47898000 -475.872 100.923 -177.569 17.5393 -189.117 -39.4616 -71.7699 -86.6608 -581.245 PRESSAVG: 47898000 41.3816 -70.2193 -50.3221 -70.2193 -62.9671 -6.45257 -50.3221 -6.45257 0.38233 GPRESSAVG: 47898000 40.7365 -70.3914 -48.5643 -70.9841 -63.8989 -7.14358 -48.303 -9.47349 -0.782323 TIMING: 47898000 CPU: 60296, 0.00893861/step Wall: 60296, 0.00893861/step, 5.21916 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47898000 1862.0686 10335.6443 6837.1700 103.2606 -67761.4804 -736.4278 0.0000 0.0000 21996.7834 -27362.9814 310.8477 -49359.7648 -27200.8553 310.9392 -420.6349 -415.4115 310027.9541 -7.0677 -7.9816 LDB: ============= START OF LOAD BALANCING ============== 60298.9 LDB: ============== END OF LOAD BALANCING =============== 60298.9 LDB: =============== DONE WITH MIGRATION ================ 60298.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60299.2 LDB: Largest compute 280 load 0.040937 is 13.6% of average load 0.300523 LDB: Average compute 0.011340 is 3.8% of average load 0.300523 LDB: TIME 60299.2 LOAD: AVG 0.300523 MAX 0.320388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60299.2 LOAD: AVG 0.300523 MAX 0.320388 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60299.2 LOAD: AVG 0.300523 MAX 0.317894 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60299.3 LDB: =============== DONE WITH MIGRATION ================ 60299.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47898500 255.522 -82.1729 -268.859 -82.1729 78.5931 -352.901 -268.859 -352.901 -50.2245 GPRESSURE: 47898500 118.98 -184.78 -368.283 -295.041 30.6452 -232.991 -204.48 -261.625 161.955 PRESSAVG: 47898500 18.8275 -96.1718 -26.3505 -96.1718 -13.6627 -119.121 -26.3505 -119.121 -6.22161 GPRESSAVG: 47898500 18.867 -99.6808 -25.856 -97.5942 -14.5298 -117.992 -25.5271 -116.426 -6.69737 TIMING: 47898500 CPU: 60300.5, 0.00891714/step Wall: 60300.5, 0.00891714/step, 5.20538 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47898500 1943.3661 10276.2210 6854.9582 76.8028 -67770.4127 -569.8920 0.0000 0.0000 22005.9483 -27183.0083 310.9772 -49188.9565 -27010.5722 310.9972 94.6302 103.8599 312139.0768 -0.3523 -0.7867 PRESSURE: 47899000 -78.5262 -54.8349 167.332 -54.8349 -238.893 -112.658 167.332 -112.658 -1036.3 GPRESSURE: 47899000 -116.895 -50.0549 272.174 -120.891 -278.411 -195.75 -77.9081 -111.069 -862.378 PRESSAVG: 47899000 47.9084 -51.7079 -0.186766 -51.7079 -12.2674 13.1575 -0.186766 13.1575 0.4189 GPRESSAVG: 47899000 48.0502 -49.8833 0.0543503 -52.2492 -12.9331 13.3552 -3.04983 10.3833 -0.683639 TIMING: 47899000 CPU: 60305, 0.00892164/step Wall: 60305, 0.00892164/step, 5.20677 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47899000 1898.0428 10286.7145 6861.1905 73.5140 -67787.3543 -689.3371 0.0000 0.0000 21898.9996 -27458.2300 309.4658 -49357.2296 -27285.7707 310.3068 -451.2404 -419.2278 311796.5209 12.0200 11.4778 PRESSURE: 47899500 -103.124 -93.5515 -117.233 -93.5515 -119.678 47.0856 -117.233 47.0856 -367.931 GPRESSURE: 47899500 -112.334 -41.3387 -242.387 -171.882 -56.9498 -47.59 -128.033 -74.6722 -416.323 PRESSAVG: 47899500 -19.5158 -26.6016 -6.86871 -26.6016 8.19937 -37.8711 -6.86871 -37.8711 -18.0683 GPRESSAVG: 47899500 -19.0368 -28.0736 -7.29093 -26.1083 9.33969 -36.2027 -8.14228 -37.145 -17.7839 TIMING: 47899500 CPU: 60309.4, 0.00890601/step Wall: 60309.4, 0.00890601/step, 5.19641 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47899500 1844.4908 10296.6539 6856.2256 87.7819 -67758.8509 -849.0412 0.0000 0.0000 22014.1295 -27508.6105 311.0928 -49522.7399 -27340.4243 309.3045 -196.9111 -195.2024 309949.0449 -9.7949 -9.1603 LDB: ============= START OF LOAD BALANCING ============== 60313.1 LDB: ============== END OF LOAD BALANCING =============== 60313.1 LDB: =============== DONE WITH MIGRATION ================ 60313.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60313.5 LDB: Largest compute 280 load 0.044731 is 14.8% of average load 0.301682 LDB: Average compute 0.011417 is 3.8% of average load 0.301682 LDB: TIME 60313.5 LOAD: AVG 0.301682 MAX 0.324226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60313.5 LOAD: AVG 0.301682 MAX 0.324226 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60313.5 LOAD: AVG 0.301682 MAX 0.318957 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60313.5 LDB: =============== DONE WITH MIGRATION ================ 60313.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47900000 WRITING COORDINATES TO RESTART FILE AT STEP 47900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47900000 -385.743 -462.147 410.189 -462.147 -280.101 -228.673 410.189 -228.673 292.943 GPRESSURE: 47900000 -280.785 -255.171 423.197 -437.625 -109.983 -132.895 303.827 -178.737 96.6144 PRESSAVG: 47900000 -2.9733 -58.3771 33.5988 -58.3771 6.52416 53.2182 33.5988 53.2182 6.62945 GPRESSAVG: 47900000 -1.7593 -58.0737 34.0374 -57.0972 6.81327 52.9055 34.1568 56.2731 6.4586 TIMING: 47900000 CPU: 60313.9, 0.00896735/step Wall: 60313.9, 0.00896735/step, 5.23095 hours remaining, 3763.128906 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: 47900000 1818.3000 10406.9200 6850.4460 95.2649 -67954.6993 -686.2077 0.0000 0.0000 21919.4962 -27550.4798 309.7555 -49469.9761 -27377.4391 309.5414 -124.3002 -98.0509 310134.7378 3.3934 3.8375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47900000 PRESSURE: 47900500 -271.297 -253.426 90.0988 -253.426 220.921 -37.2269 90.0988 -37.2269 43.1182 GPRESSURE: 47900500 -161.873 -176.46 103.769 -70.481 177.74 -220.367 44.2608 -31.1381 113.727 PRESSAVG: 47900500 -10.8289 -72.7476 -30.8168 -72.7476 -11.133 -29.5286 -30.8168 -29.5286 -10.1865 GPRESSAVG: 47900500 -10.9281 -72.9193 -31.134 -73.025 -11.6901 -29.6817 -32.317 -29.7853 -11.2766 TIMING: 47900500 CPU: 60318.3, 0.00887464/step Wall: 60318.3, 0.00887464/step, 5.17564 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47900500 1875.3162 10465.9045 6861.2618 86.0031 -67947.5790 -652.3354 0.0000 0.0000 22111.9560 -27199.4728 312.4752 -49311.4288 -27026.4887 310.4307 -2.4194 43.1982 309075.5594 -10.7161 -11.2983 PRESSURE: 47901000 197.46 -283.316 1.17357 -283.316 -258.459 269.378 1.17357 269.378 -328.432 GPRESSURE: 47901000 84.6131 -251.961 41.0696 -69.844 -140.644 349.453 -69.7465 178.762 -303.709 PRESSAVG: 47901000 -13.394 -15.6072 4.18153 -15.6072 11.1902 27.3627 4.18153 27.3627 -1.89582 GPRESSAVG: 47901000 -14.0656 -13.2517 4.6251 -18.4087 12.8201 26.0812 3.18519 26.4182 -1.03622 TIMING: 47901000 CPU: 60322.8, 0.00891476/step Wall: 60322.8, 0.00891476/step, 5.1978 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47901000 1867.3916 10279.1149 6891.0421 88.1421 -67673.2625 -745.9160 0.0000 0.0000 21892.8362 -27400.6515 309.3787 -49293.4877 -27235.6027 311.2002 -129.8104 -119.9135 310506.0020 -1.3665 -0.7606 LDB: ============= START OF LOAD BALANCING ============== 60327.4 LDB: ============== END OF LOAD BALANCING =============== 60327.4 LDB: =============== DONE WITH MIGRATION ================ 60327.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60327.8 LDB: Largest compute 110 load 0.040224 is 13.3% of average load 0.301552 LDB: Average compute 0.011370 is 3.8% of average load 0.301552 LDB: TIME 60327.8 LOAD: AVG 0.301552 MAX 0.338386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60327.8 LOAD: AVG 0.301552 MAX 0.338386 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60327.8 LOAD: AVG 0.301552 MAX 0.319232 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60327.8 LDB: =============== DONE WITH MIGRATION ================ 60327.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47901500 445.457 124.415 129.541 124.415 88.8838 -294.803 129.541 -294.803 221.765 GPRESSURE: 47901500 414.477 -9.79976 20.444 317.64 216.795 -134.88 -70.6486 -58.2467 286.437 PRESSAVG: 47901500 -38.9896 25.9753 -18.3582 25.9753 3.74604 -3.97339 -18.3582 -3.97339 27.1421 GPRESSAVG: 47901500 -37.8393 24.4049 -20.8477 27.1641 5.56681 -5.36983 -17.8831 -5.61095 26.9252 TIMING: 47901500 CPU: 60327.3, 0.00895634/step Wall: 60327.3, 0.00895634/step, 5.2208 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47901500 1844.4176 10405.5284 6826.2937 85.0539 -67925.2437 -547.4857 0.0000 0.0000 21777.4665 -27533.9692 307.7484 -49311.4358 -27357.5637 309.8250 252.0353 305.9033 309856.0043 -2.7005 -1.7824 PRESSURE: 47902000 120.835 -102.532 -85.2969 -102.532 -43.9745 351.068 -85.2969 351.068 24.6423 GPRESSURE: 47902000 210.398 -153.843 -154.61 -5.71804 -48.4744 387.416 -133.459 164.871 -27.7239 PRESSAVG: 47902000 12.3412 -40.1794 3.91957 -40.1794 -17.009 -16.3849 3.91957 -16.3849 4.10051 GPRESSAVG: 47902000 12.8509 -39.5841 3.58116 -38.8463 -16.6202 -17.024 2.84481 -15.7056 3.0981 TIMING: 47902000 CPU: 60331.7, 0.00892813/step Wall: 60331.7, 0.00892813/step, 5.20312 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47902000 1822.7409 10318.2836 6908.4970 71.6544 -67570.1335 -779.5866 0.0000 0.0000 21815.2577 -27413.2864 308.2824 -49228.5441 -27236.3095 309.6232 33.8342 44.7332 311986.0272 -0.1891 -0.2237 PRESSURE: 47902500 -56.6965 389.896 -76.0584 389.896 495.928 -382.389 -76.0584 -382.389 649.559 GPRESSURE: 47902500 22.4989 332.109 -220.294 418.82 444.676 -388.393 310.575 -410.809 721.257 PRESSAVG: 47902500 -5.71633 -64.2332 -31.0006 -64.2332 -4.87102 -40.3958 -31.0006 -40.3958 -18.9292 GPRESSAVG: 47902500 -7.7586 -62.4549 -32.0383 -64.5878 -3.63315 -41.6738 -29.5647 -38.4808 -18.2897 TIMING: 47902500 CPU: 60336.2, 0.00891764/step Wall: 60336.2, 0.00891764/step, 5.19576 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47902500 1937.4784 10362.1718 6897.6237 79.2940 -67742.7091 -678.6552 0.0000 0.0000 21748.8870 -27395.9094 307.3445 -49144.7964 -27226.2122 309.9222 362.9301 396.1443 310096.7071 -9.8388 -9.8938 LDB: ============= START OF LOAD BALANCING ============== 60341.7 LDB: ============== END OF LOAD BALANCING =============== 60341.7 LDB: =============== DONE WITH MIGRATION ================ 60341.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60342.1 LDB: Largest compute 280 load 0.042690 is 14.2% of average load 0.300624 LDB: Average compute 0.011383 is 3.8% of average load 0.300624 LDB: TIME 60342.1 LOAD: AVG 0.300624 MAX 0.320263 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60342.1 LOAD: AVG 0.300624 MAX 0.320263 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60342.1 LOAD: AVG 0.300624 MAX 0.31774 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60342.1 LDB: =============== DONE WITH MIGRATION ================ 60342.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47903000 -300.538 274.457 131.344 274.457 -13.2175 93.6338 131.344 93.6338 313.26 GPRESSURE: 47903000 -149.645 -109.698 59.382 269.317 -21.9334 104.991 231.479 -47.4418 212.911 PRESSAVG: 47903000 -15.8792 -72.7252 22.7581 -72.7252 52.9118 29.7058 22.7581 29.7058 -13.4883 GPRESSAVG: 47903000 -17.2845 -74.6032 21.5617 -71.9698 51.9803 28.0383 22.0341 26.8681 -13.4952 TIMING: 47903000 CPU: 60340.7, 0.00894046/step Wall: 60340.7, 0.00894046/step, 5.20782 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47903000 1891.5190 10405.9541 6892.4848 87.7347 -67709.3526 -669.0869 0.0000 0.0000 21812.3137 -27288.4331 308.2408 -49100.7469 -27120.2260 309.6982 -0.1651 13.7777 310966.8963 7.8481 7.0669 PRESSURE: 47903500 -34.0977 -402.543 76.075 -402.543 -411.299 -23.638 76.075 -23.638 -375.42 GPRESSURE: 47903500 19.7533 -210.075 202.985 -420.4 -455.874 -23.2215 -97.3519 -145.381 -282.882 PRESSAVG: 47903500 99.1644 -66.563 -33.7664 -66.563 -65.7099 -60.2401 -33.7664 -60.2401 -0.523099 GPRESSAVG: 47903500 98.2638 -67.1822 -34.8604 -64.8865 -66.0543 -60.3922 -35.675 -57.9999 -1.20647 TIMING: 47903500 CPU: 60345.1, 0.0089363/step Wall: 60345.1, 0.0089363/step, 5.20415 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47903500 1873.3064 10426.4881 6936.0640 91.5019 -67772.4108 -690.6901 0.0000 0.0000 21771.6005 -27364.1401 307.6655 -49135.7406 -27197.2925 309.2882 -273.6056 -239.6678 310187.1711 10.9771 10.3343 PRESSURE: 47904000 104.654 -411.515 240.174 -411.515 -11.9138 487.247 240.174 487.247 66.3291 GPRESSURE: 47904000 -74.1186 -314.693 359.164 -378.821 27.5314 388.196 105.916 361.016 258.778 PRESSAVG: 47904000 29.0302 -58.9282 26.02 -58.9282 -87.5388 42.0828 26.02 42.0828 9.07667 GPRESSAVG: 47904000 28.3524 -58.0762 25.1093 -57.9867 -89.256 44.2754 25.8758 42.076 9.04806 TIMING: 47904000 CPU: 60349.6, 0.00889879/step Wall: 60349.6, 0.00889879/step, 5.18107 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47904000 1884.6499 10225.8560 6895.8589 76.5594 -67989.6051 -475.9007 0.0000 0.0000 21949.4524 -27433.1292 310.1788 -49382.5815 -27264.1679 309.1508 53.0232 70.7303 310390.9423 -16.4773 -17.2852 PRESSURE: 47904500 186.19 -38.8272 342.243 -38.8272 -140.876 243.4 342.243 243.4 1039.45 GPRESSURE: 47904500 175.578 -268.834 234.592 28.5535 -192.337 220.146 257.357 209.203 1185.33 PRESSAVG: 47904500 -4.40875 -57.4345 12.4419 -57.4345 30.9227 41.1599 12.4419 41.1599 -9.15418 GPRESSAVG: 47904500 -4.01811 -56.535 14.4826 -59.5163 29.4876 39.9899 12.8133 41.1113 -10.6902 TIMING: 47904500 CPU: 60354, 0.00885036/step Wall: 60354, 0.00885036/step, 5.15165 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47904500 1877.8097 10293.7333 6923.5685 91.7697 -67659.5984 -814.2049 0.0000 0.0000 21931.7826 -27355.1395 309.9291 -49286.9221 -27185.4426 310.1983 361.5889 389.5249 309070.2148 5.7866 4.9264 LDB: ============= START OF LOAD BALANCING ============== 60356 LDB: ============== END OF LOAD BALANCING =============== 60356 LDB: =============== DONE WITH MIGRATION ================ 60356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60356.3 LDB: Largest compute 280 load 0.040583 is 13.4% of average load 0.302893 LDB: Average compute 0.011430 is 3.8% of average load 0.302893 LDB: TIME 60356.3 LOAD: AVG 0.302893 MAX 0.329478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60356.3 LOAD: AVG 0.302893 MAX 0.329478 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60356.3 LOAD: AVG 0.302893 MAX 0.320994 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60356.3 LDB: =============== DONE WITH MIGRATION ================ 60356.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47905000 WRITING COORDINATES TO RESTART FILE AT STEP 47905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47905000 -166.724 370.557 -231.955 370.557 -204.131 127.322 -231.955 127.322 63.8292 GPRESSURE: 47905000 -305.205 190.559 -276.967 284.713 -83.934 -116.177 -296.29 85.968 133.809 PRESSAVG: 47905000 32.6569 -19.2528 34.7906 -19.2528 -5.5661 -18.4526 34.7906 -18.4526 -0.85683 GPRESSAVG: 47905000 32.1537 -19.4153 34.5804 -20.9059 -5.1288 -17.3114 33.0694 -20.48 0.151534 TIMING: 47905000 CPU: 60358.6, 0.0090754/step Wall: 60358.6, 0.0090754/step, 5.28138 hours remaining, 3763.128906 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: 47905000 1859.0629 10389.3920 6875.8965 87.0327 -67842.5557 -680.0244 0.0000 0.0000 21883.3418 -27427.8543 309.2446 -49311.1960 -27256.7702 309.6468 -102.3419 -85.1103 309286.6245 8.7447 9.0588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47905000 PRESSURE: 47905500 -203.724 136.553 -215.658 136.553 -51.5995 394.817 -215.658 394.817 154.258 GPRESSURE: 47905500 -110.409 1.82758 17.7126 143.291 -41.8191 429.021 -174.932 338.799 206.139 PRESSAVG: 47905500 -14.3182 -102.559 -29.2487 -102.559 10.3557 4.47843 -29.2487 4.47843 21.9254 GPRESSAVG: 47905500 -11.7521 -101.535 -29.8383 -104.101 7.55545 4.54291 -27.3517 4.35999 22.8006 TIMING: 47905500 CPU: 60363.1, 0.00900161/step Wall: 60363.1, 0.00900161/step, 5.23719 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47905500 1864.8795 10187.6826 6947.9366 79.7920 -67506.3141 -789.9185 0.0000 0.0000 22234.5768 -26981.3650 314.2080 -49215.9418 -26810.3835 310.7503 -33.6884 17.9702 311210.5578 5.9876 6.2013 PRESSURE: 47906000 294.012 195.111 -42.6337 195.111 335.223 -118.549 -42.6337 -118.549 233.005 GPRESSURE: 47906000 398.184 86.5451 -68.4621 -61.4895 282.025 -292.32 -84.6024 -74.7755 230.728 PRESSAVG: 47906000 -1.64341 -75.7685 2.77801 -75.7685 -11.6401 -23.2316 2.77801 -23.2316 -16.4783 GPRESSAVG: 47906000 -1.22092 -78.4376 2.85049 -75.8169 -9.3553 -24.0628 4.07327 -22.8585 -17.1733 TIMING: 47906000 CPU: 60367.5, 0.00894777/step Wall: 60367.5, 0.00894777/step, 5.20462 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47906000 1871.0102 10334.3178 6858.3780 76.8713 -67727.4289 -655.8745 0.0000 0.0000 22102.6219 -27140.1042 312.3433 -49242.7261 -26958.5300 311.4973 287.4133 303.6456 309695.0029 -9.9206 -9.2498 LDB: ============= START OF LOAD BALANCING ============== 60370.4 LDB: ============== END OF LOAD BALANCING =============== 60370.4 LDB: =============== DONE WITH MIGRATION ================ 60370.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60370.7 LDB: Largest compute 110 load 0.037759 is 12.5% of average load 0.301180 LDB: Average compute 0.011405 is 3.8% of average load 0.301180 LDB: TIME 60370.7 LOAD: AVG 0.30118 MAX 0.324511 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60370.7 LOAD: AVG 0.30118 MAX 0.324511 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60370.7 LOAD: AVG 0.30118 MAX 0.318089 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60370.7 LDB: =============== DONE WITH MIGRATION ================ 60370.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47906500 -481.73 389.981 159.428 389.981 401.367 308.199 159.428 308.199 445.882 GPRESSURE: 47906500 -328.058 334.5 27.8902 242.157 210.33 480.595 15.0676 25.5972 495.759 PRESSAVG: 47906500 -36.1788 -66.6796 -3.33339 -66.6796 28.9183 -37.1114 -3.33339 -37.1114 19.082 GPRESSAVG: 47906500 -36.6139 -67.3028 -2.96413 -66.5172 30.0113 -36.8887 -4.02805 -36.1879 19.8583 TIMING: 47906500 CPU: 60372, 0.00895412/step Wall: 60372, 0.00895412/step, 5.20707 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47906500 1833.8503 10332.0919 6865.2257 88.5394 -67666.3927 -588.7082 0.0000 0.0000 21966.3704 -27169.0232 310.4179 -49135.3936 -27007.0383 309.9537 121.8394 126.0103 309777.6858 3.9405 4.4186 PRESSURE: 47907000 -201.057 -79.5027 44.9576 -79.5027 901.214 3.59056 44.9576 3.59056 202.267 GPRESSURE: 47907000 122.341 56.9505 -82.0277 -110.252 861.926 -121.497 -23.6059 -21.4088 52.1336 PRESSAVG: 47907000 43.6756 8.04386 -27.9149 8.04386 8.79862 -14.4528 -27.9149 -14.4528 -4.56089 GPRESSAVG: 47907000 44.0862 6.87314 -26.687 7.25899 8.65968 -13.7811 -25.9363 -16.5815 -3.23399 TIMING: 47907000 CPU: 60376.5, 0.00891184/step Wall: 60376.5, 0.00891184/step, 5.18125 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47907000 1878.5337 10346.2232 6844.6322 79.2631 -67659.5277 -587.2750 0.0000 0.0000 21853.1852 -27244.9653 308.8184 -49098.1504 -27076.8447 310.6087 300.8079 345.4670 311121.2729 15.9711 16.5040 PRESSURE: 47907500 10.9618 -156.559 24.4778 -156.559 -78.6812 -227.142 24.4778 -227.142 -483.501 GPRESSURE: 47907500 106.801 -247.644 -51.6969 -125.712 -128.711 -204.316 -49.13 -23.9406 -421.304 PRESSAVG: 47907500 65.6331 -27.4912 -28.5044 -27.4912 -51.0156 9.41516 -28.5044 9.41516 2.6896 GPRESSAVG: 47907500 66.0832 -27.783 -30.5903 -26.8661 -52.7481 9.30513 -28.687 9.95714 1.00457 TIMING: 47907500 CPU: 60381, 0.00898903/step Wall: 60381, 0.00898903/step, 5.22487 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47907500 1859.5892 10304.0953 6880.1927 95.6017 -67880.4632 -521.6979 0.0000 0.0000 22062.5758 -27200.1063 311.7774 -49262.6821 -27025.7581 311.1110 -183.7403 -147.7381 310889.5967 5.7690 4.7799 LDB: ============= START OF LOAD BALANCING ============== 60384.7 LDB: ============== END OF LOAD BALANCING =============== 60384.7 LDB: =============== DONE WITH MIGRATION ================ 60384.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60385.1 LDB: Largest compute 280 load 0.039019 is 13.0% of average load 0.300041 LDB: Average compute 0.011346 is 3.8% of average load 0.300041 LDB: TIME 60385.1 LOAD: AVG 0.300041 MAX 0.324584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60385.1 LOAD: AVG 0.300041 MAX 0.324584 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60385.1 LOAD: AVG 0.300041 MAX 0.317498 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60385.1 LDB: =============== DONE WITH MIGRATION ================ 60385.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47908000 400.355 -12.8936 -10.0579 -12.8936 -109.414 -156.048 -10.0579 -156.048 -113.366 GPRESSURE: 47908000 299.927 24.1085 103.11 -19.1176 -17.5574 3.13484 254.06 -318.161 -13.9347 PRESSAVG: 47908000 24.7467 -58.3647 -24.0301 -58.3647 -56.786 11.2063 -24.0301 11.2063 -2.86497 GPRESSAVG: 47908000 23.2614 -56.7186 -23.6485 -61.7046 -56.2179 10.6559 -22.2691 10.9908 -3.24954 TIMING: 47908000 CPU: 60385.5, 0.009008/step Wall: 60385.5, 0.009008/step, 5.23465 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47908000 1871.7494 10516.2210 6832.6662 72.1451 -67532.3241 -755.9712 0.0000 0.0000 21885.7710 -27109.7426 309.2789 -48995.5136 -26941.8449 310.5655 59.1913 89.4782 309964.2982 -11.6347 -12.0687 PRESSURE: 47908500 -51.4862 -273.39 266.867 -273.39 -92.8472 209.241 266.867 209.241 -368.501 GPRESSURE: 47908500 28.6185 -96.3358 43.5741 -60.4597 -57.3108 296.473 258.198 214.029 -373.142 PRESSAVG: 47908500 -6.18456 -65.9653 69.2506 -65.9653 -33.6156 -78.3567 69.2506 -78.3567 1.50716 GPRESSAVG: 47908500 -6.90244 -66.2014 69.3408 -63.7174 -33.8821 -79.915 66.5816 -79.0086 2.74644 TIMING: 47908500 CPU: 60389.9, 0.00891486/step Wall: 60389.9, 0.00891486/step, 5.17929 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47908500 1875.6174 10499.1107 6881.8724 75.0090 -67745.9302 -583.0930 0.0000 0.0000 22061.7225 -26935.6911 311.7653 -48997.4137 -26763.6976 311.0950 -170.9449 -133.9449 311260.6883 -12.7643 -12.6794 PRESSURE: 47909000 485.337 -57.8771 273.896 -57.8771 442.031 -42.9495 273.896 -42.9495 -446.513 GPRESSURE: 47909000 605.657 85.4251 171.838 -209.525 344.687 -39.7168 46.6234 73.1216 -419.679 PRESSAVG: 47909000 43.5768 -28.6201 30.7949 -28.6201 -9.72775 -17.1098 30.7949 -17.1098 8.91738 GPRESSAVG: 47909000 45.5347 -28.2103 30.166 -29.7398 -10.1117 -19.7725 31.243 -15.2588 8.34444 TIMING: 47909000 CPU: 60394.4, 0.0088822/step Wall: 60394.4, 0.0088822/step, 5.15908 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47909000 1848.7670 10443.3023 6848.6555 83.3722 -67662.6412 -631.9930 0.0000 0.0000 22115.0550 -26955.4822 312.5190 -49070.5372 -26779.1715 312.8707 160.2852 176.8882 311108.8852 14.2555 14.5891 LDB: ============= START OF LOAD BALANCING ============== 60399 LDB: ============== END OF LOAD BALANCING =============== 60399 LDB: =============== DONE WITH MIGRATION ================ 60399 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60399.3 LDB: Largest compute 280 load 0.037829 is 12.6% of average load 0.300202 LDB: Average compute 0.011328 is 3.8% of average load 0.300202 LDB: TIME 60399.4 LOAD: AVG 0.300202 MAX 0.321512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60399.4 LOAD: AVG 0.300202 MAX 0.321512 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60399.4 LOAD: AVG 0.300202 MAX 0.318053 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60399.4 LDB: =============== DONE WITH MIGRATION ================ 60399.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47909500 -352.974 -253.109 298.506 -253.109 150.012 17.1941 298.506 17.1941 -33.2332 GPRESSURE: 47909500 -201.074 -136.779 200.148 -187.929 110.816 -34.3768 246.177 62.9127 -90.1591 PRESSAVG: 47909500 10.0811 -37.669 56.0113 -37.669 -16.1492 -23.088 56.0113 -23.088 19.7855 GPRESSAVG: 47909500 8.97377 -39.3448 55.4289 -37.2471 -15.5817 -23.3169 57.7775 -24.659 20.5601 TIMING: 47909500 CPU: 60398.8, 0.00895988/step Wall: 60398.8, 0.00895988/step, 5.20295 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47909500 1905.2341 10315.4518 6827.5156 85.7116 -67409.1031 -700.4808 0.0000 0.0000 21931.8718 -27043.7989 309.9304 -48975.6707 -26878.5772 311.2783 -78.7317 -60.1389 311595.1008 4.5724 4.6507 WRITING COORDINATES TO DCD FILE AT STEP 47910000 WRITING COORDINATES TO RESTART FILE AT STEP 47910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47910000 756.038 278.543 -141.976 278.543 263.236 -70.387 -141.976 -70.387 362.545 GPRESSURE: 47910000 743.191 324.928 -76.9505 208.023 228.774 -161.599 -135.519 12.665 411.672 PRESSAVG: 47910000 117.408 -31.2881 -3.22892 -31.2881 -26.4091 -3.6379 -3.22892 -3.6379 6.08275 GPRESSAVG: 47910000 118.307 -30.8952 -1.11691 -31.9544 -25.5203 -3.86019 -3.28944 -3.46949 6.06707 TIMING: 47910000 CPU: 60403.3, 0.00891299/step Wall: 60403.3, 0.00891299/step, 5.17449 hours remaining, 3763.128906 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: 47910000 1861.6088 10260.1005 6892.6088 97.1983 -67693.6977 -519.1566 0.0000 0.0000 21990.7275 -27110.6103 310.7621 -49101.3378 -26936.9919 311.0955 460.6068 461.2125 311200.6851 32.3604 32.9511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47910000 PRESSURE: 47910500 -161.347 -9.19411 -107.991 -9.19412 424.082 -329.707 -107.991 -329.707 385.796 GPRESSURE: 47910500 -65.012 -8.51358 -253.493 100.791 428.893 -399.024 -9.65756 -347.823 317.27 PRESSAVG: 47910500 94.989 -15.6947 12.4398 -15.6947 -91.7054 29.6283 12.4398 29.6283 39.9993 GPRESSAVG: 47910500 95.8967 -16.2044 12.4751 -15.8714 -92.9241 31.6007 13.8684 29.153 39.257 TIMING: 47910500 CPU: 60407.8, 0.00891676/step Wall: 60407.8, 0.00891676/step, 5.17543 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47910500 1859.9881 10240.2822 6854.5868 74.6167 -67622.6058 -659.9401 0.0000 0.0000 21863.5674 -27389.5046 308.9651 -49253.0720 -27217.3099 310.2707 216.1769 227.0505 312136.7290 14.4276 14.0765 LDB: ============= START OF LOAD BALANCING ============== 60413.3 LDB: ============== END OF LOAD BALANCING =============== 60413.3 LDB: =============== DONE WITH MIGRATION ================ 60413.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60413.7 LDB: Largest compute 2552 load 0.037688 is 12.5% of average load 0.300733 LDB: Average compute 0.011329 is 3.8% of average load 0.300733 LDB: TIME 60413.7 LOAD: AVG 0.300733 MAX 0.321721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60413.7 LOAD: AVG 0.300733 MAX 0.321721 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60413.7 LOAD: AVG 0.300733 MAX 0.317325 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60413.7 LDB: =============== DONE WITH MIGRATION ================ 60413.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47911000 124.357 114.931 366.917 114.931 -448.166 399.219 366.917 399.219 -10.2289 GPRESSURE: 47911000 237.275 138.695 347.732 263.922 -376.788 321.353 329.62 455.388 -75.6944 PRESSAVG: 47911000 106.201 -42.4909 -8.73402 -42.4909 -114.07 -27.6669 -8.73402 -27.6669 2.08287 GPRESSAVG: 47911000 103.667 -41.543 -9.43565 -43.0991 -113.006 -28.1357 -9.2782 -27.5587 1.94051 TIMING: 47911000 CPU: 60412.3, 0.00911631/step Wall: 60412.3, 0.00911631/step, 5.28999 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47911000 1853.3304 10373.6631 6912.1520 73.0630 -67776.8428 -545.1039 0.0000 0.0000 21900.0769 -27209.6612 309.4810 -49109.7381 -27033.2059 309.2631 -111.3461 -71.7359 312042.3684 -1.9286 -2.4660 PRESSURE: 47911500 413.405 311.752 -177.163 311.752 20.7936 210.566 -177.163 210.566 298.625 GPRESSURE: 47911500 351.496 269.606 -110.455 199.451 45.8846 218.869 156.39 210.189 374.094 PRESSAVG: 47911500 80.3153 25.1178 41.0897 25.1178 -81.1431 -71.3986 41.0897 -71.3986 18.9766 GPRESSAVG: 47911500 81.4697 24.3805 41.2359 24.0549 -81.8269 -71.3603 42.6939 -72.2153 17.9381 TIMING: 47911500 CPU: 60416.8, 0.00890049/step Wall: 60416.8, 0.00890049/step, 5.16352 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47911500 1863.5274 10318.6285 6869.1573 72.2443 -67847.3959 -599.1377 0.0000 0.0000 21965.8216 -27357.1544 310.4101 -49322.9760 -27182.1838 310.0173 244.2744 257.1581 310379.9549 6.0496 5.8603 PRESSURE: 47912000 109.063 -298.517 213.954 -298.517 -341.131 -158.892 213.954 -158.892 448.404 GPRESSURE: 47912000 106.663 -251.71 163.832 -130.163 -196.042 -68.9761 -60.6874 -147.937 327.314 PRESSAVG: 47912000 51.5374 16.5582 63.2016 16.5582 -25.2278 -19.2721 63.2016 -19.2721 -15.5035 GPRESSAVG: 47912000 52.6446 15.7838 64.4233 18.8352 -24.3399 -20.2632 62.4291 -19.6539 -14.169 TIMING: 47912000 CPU: 60421.2, 0.00897143/step Wall: 60421.2, 0.00897143/step, 5.20343 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47912000 1845.0382 10471.8144 6890.0018 82.8471 -67971.6461 -624.5784 0.0000 0.0000 21913.4317 -27393.0913 309.6698 -49306.5230 -27224.2957 310.0684 72.1119 79.3116 307828.5324 3.6020 4.7119 PRESSURE: 47912500 86.0559 -293.67 460.701 -293.67 -41.2748 22.4708 460.701 22.4708 -67.7226 GPRESSURE: 47912500 -4.01145 -333.715 245.637 -158.315 101.858 12.5232 411.026 161.319 -48.8261 PRESSAVG: 47912500 -31.9769 2.88155 12.3375 2.88155 50.1063 25.293 12.3375 25.293 -22.2087 GPRESSAVG: 47912500 -31.048 2.75545 9.87682 4.52702 50.4218 25.6549 12.2659 25.0146 -20.1167 TIMING: 47912500 CPU: 60425.7, 0.00892755/step Wall: 60425.7, 0.00892755/step, 5.17674 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47912500 1833.0482 10430.9734 6860.1372 70.7666 -67971.3795 -537.4570 0.0000 0.0000 22015.5695 -27298.3415 311.1131 -49313.9111 -27125.1243 310.1950 -7.6472 16.3400 309466.7031 -1.3598 -0.2476 LDB: ============= START OF LOAD BALANCING ============== 60427.7 LDB: ============== END OF LOAD BALANCING =============== 60427.7 LDB: =============== DONE WITH MIGRATION ================ 60427.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60428 LDB: Largest compute 2547 load 0.038481 is 12.8% of average load 0.300827 LDB: Average compute 0.011380 is 3.8% of average load 0.300827 LDB: TIME 60428 LOAD: AVG 0.300827 MAX 0.322583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60428 LOAD: AVG 0.300827 MAX 0.322583 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60428 LOAD: AVG 0.300827 MAX 0.318442 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60428 LDB: =============== DONE WITH MIGRATION ================ 60428 Info: useSync: 1 useProxySync: 0 PRESSURE: 47913000 467.26 -3.798 -37.6224 -3.798 350.99 118.086 -37.6224 118.086 -187.36 GPRESSURE: 47913000 404.213 -37.0292 85.8684 -8.13942 370.091 133.972 -158.227 -44.8526 -76.4056 PRESSAVG: 47913000 63.5095 -19.8008 23.1191 -19.8008 26.8834 6.17163 23.1191 6.17163 8.57996 GPRESSAVG: 47913000 64.2236 -20.2566 23.17 -18.5572 26.063 5.59865 23.6217 7.2232 6.9847 TIMING: 47913000 CPU: 60430.2, 0.00898145/step Wall: 60430.2, 0.00898145/step, 5.20674 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47913000 1905.5510 10404.2558 6866.4909 78.2783 -67731.2320 -580.9635 0.0000 0.0000 21948.6379 -27108.9815 310.1673 -49057.6194 -26939.4807 309.6655 210.2970 232.6331 309477.1543 32.9910 32.4238 PRESSURE: 47913500 -215.114 207.036 -195.73 207.036 70.0656 6.53023 -195.73 6.53023 -136.216 GPRESSURE: 47913500 -46.9108 35.9784 -135.353 404.596 78.3204 46.746 -81.7022 167.812 -243.045 PRESSAVG: 47913500 -21.4006 -51.8954 43.3993 -51.8954 17.8976 -88.5143 43.3993 -88.5143 11.1614 GPRESSAVG: 47913500 -21.017 -53.103 45.2689 -53.4011 16.6358 -86.782 42.0423 -87.2917 10.1686 TIMING: 47913500 CPU: 60434.6, 0.00884591/step Wall: 60434.6, 0.00884591/step, 5.12694 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47913500 1871.6919 10222.4932 6893.0577 87.6254 -67855.9132 -551.5599 0.0000 0.0000 21948.4969 -27384.1079 310.1653 -49332.6048 -27213.9673 309.9649 -93.7548 -70.5450 311384.8959 2.5528 1.9292 PRESSURE: 47914000 407.117 96.4371 -476.596 96.4371 6.38318 305.995 -476.596 305.995 -70.1877 GPRESSURE: 47914000 329.454 54.2515 -382.952 100.184 31.7973 331.22 -204.249 341.893 82.9723 PRESSAVG: 47914000 19.1675 24.4617 -33.8803 24.4617 19.1106 -96.1407 -33.8803 -96.1407 -46.0043 GPRESSAVG: 47914000 18.631 24.7166 -34.5533 26.162 19.595 -95.623 -33.9144 -96.2524 -44.2487 TIMING: 47914000 CPU: 60439, 0.00882335/step Wall: 60439, 0.00882335/step, 5.11264 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47914000 1856.0076 10237.4217 6851.1226 73.9934 -67812.6924 -593.2329 0.0000 0.0000 21837.8763 -27549.5039 308.6021 -49387.3802 -27372.6177 309.2509 114.4376 148.0744 310652.7440 -2.5754 -2.0076 LDB: ============= START OF LOAD BALANCING ============== 60441.9 LDB: ============== END OF LOAD BALANCING =============== 60441.9 LDB: =============== DONE WITH MIGRATION ================ 60441.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60442.2 LDB: Largest compute 280 load 0.039492 is 13.1% of average load 0.300343 LDB: Average compute 0.011391 is 3.8% of average load 0.300343 LDB: TIME 60442.2 LOAD: AVG 0.300343 MAX 0.334552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60442.2 LOAD: AVG 0.300343 MAX 0.334552 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60442.2 LOAD: AVG 0.300343 MAX 0.318231 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60442.2 LDB: =============== DONE WITH MIGRATION ================ 60442.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47914500 106.057 -313.52 -40.9514 -313.52 -178.811 98.78 -40.9514 98.78 -215.253 GPRESSURE: 47914500 44.9507 -216.796 -67.9 -333.725 -158.278 39.4813 26.865 -4.73796 -155.369 PRESSAVG: 47914500 -71.4966 13.5099 28.8122 13.5099 52.9352 2.16239 28.8122 2.16239 -22.2188 GPRESSAVG: 47914500 -69.8417 13.9395 28.5359 14.1517 51.7716 2.4079 25.4217 2.82748 -23.0038 TIMING: 47914500 CPU: 60443.5, 0.00892322/step Wall: 60443.5, 0.00892322/step, 5.16927 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47914500 1902.1640 10378.5180 6877.7601 78.6163 -67904.4326 -585.0165 0.0000 0.0000 21842.0441 -27410.3465 308.6610 -49252.3907 -27250.9832 309.4625 -96.0025 -89.5653 311551.6461 -13.5934 -13.6913 WRITING COORDINATES TO DCD FILE AT STEP 47915000 WRITING COORDINATES TO RESTART FILE AT STEP 47915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47915000 -511.574 342.279 441.147 342.279 -258.632 -381.819 441.147 -381.819 9.91468 GPRESSURE: 47915000 -342.316 306.282 220.269 208.008 -365.696 -410.982 462.282 -351.241 -73.3632 PRESSAVG: 47915000 -26.4106 -12.2432 56.1581 -12.2432 38.6696 -17.3181 56.1581 -17.3181 11.1937 GPRESSAVG: 47915000 -25.1299 -12.22 55.977 -13.1641 38.6541 -17.4449 57.6167 -18.067 11.7717 TIMING: 47915000 CPU: 60447.9, 0.00887887/step Wall: 60447.9, 0.00887887/step, 5.14235 hours remaining, 3763.128906 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: 47915000 1892.6901 10333.4825 6800.7188 83.9181 -67812.3271 -696.2130 0.0000 0.0000 21910.2717 -27487.4589 309.6251 -49397.7306 -27317.8982 308.5830 -253.4307 -260.4583 309998.0195 7.8176 8.4320 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47915000 PRESSURE: 47915500 -743.269 -344.886 -247.696 -344.886 -544.434 -148.761 -247.696 -148.761 -108.996 GPRESSURE: 47915500 -661.778 -193.304 -56.6072 -260.249 -514.897 -87.8925 -261.86 -136.595 -215.928 PRESSAVG: 47915500 27.2087 5.1057 11.5095 5.1057 -38.4057 -51.9622 11.5095 -51.9622 33.1368 GPRESSAVG: 47915500 28.3715 4.90257 10.0304 5.77911 -39.5853 -50.9615 9.75583 -49.9158 33.8191 TIMING: 47915500 CPU: 60452.3, 0.00882698/step Wall: 60452.3, 0.00882698/step, 5.11107 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47915500 1889.4037 10468.8562 6872.4944 82.2941 -67755.5043 -563.4780 0.0000 0.0000 21652.8101 -27353.1237 305.9868 -49005.9338 -27189.5941 309.4173 -465.5661 -464.2008 310877.4612 7.3133 7.5351 LDB: ============= START OF LOAD BALANCING ============== 60456.1 LDB: ============== END OF LOAD BALANCING =============== 60456.1 LDB: =============== DONE WITH MIGRATION ================ 60456.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60456.4 LDB: Largest compute 110 load 0.039278 is 13.1% of average load 0.299681 LDB: Average compute 0.011337 is 3.8% of average load 0.299681 LDB: TIME 60456.4 LOAD: AVG 0.299681 MAX 0.322942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60456.4 LOAD: AVG 0.299681 MAX 0.322942 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60456.4 LOAD: AVG 0.299681 MAX 0.317296 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60456.4 LDB: =============== DONE WITH MIGRATION ================ 60456.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47916000 -455.643 -176.218 394.766 -176.218 428.874 -204.238 394.766 -204.238 442.247 GPRESSURE: 47916000 -334.463 -337.005 290.072 33.1343 389.106 -167.884 146.987 -148.522 406.931 PRESSAVG: 47916000 -34.3018 -15.225 59.9886 -15.225 17.5689 -33.0977 59.9886 -33.0977 -4.40923 GPRESSAVG: 47916000 -35.7061 -14.4949 59.5569 -16.1596 17.1727 -33.7833 61.2503 -33.1677 -2.88452 TIMING: 47916000 CPU: 60456.8, 0.00888513/step Wall: 60456.8, 0.00888513/step, 5.1435 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47916000 1891.0601 10382.2736 6860.7700 77.3099 -67769.2015 -707.9221 0.0000 0.0000 22088.4430 -27177.2671 312.1429 -49265.7101 -27006.1234 309.5002 138.4927 153.8581 311032.1711 -7.0474 -7.1393 PRESSURE: 47916500 -390.445 233.962 282.05 233.962 -15.5595 -291.726 282.05 -291.726 245.079 GPRESSURE: 47916500 -220.327 222.713 255.954 83.2197 -185.052 -323.941 102.602 -45.8766 238.078 PRESSAVG: 47916500 -49.9381 -44.3951 16.7389 -44.3951 7.0394 -47.0351 16.7389 -47.0351 -3.99267 GPRESSAVG: 47916500 -48.9017 -43.8225 17.1579 -45.2955 8.75192 -46.0461 15.6138 -48.1246 -4.13312 TIMING: 47916500 CPU: 60461.2, 0.00884874/step Wall: 60461.2, 0.00884874/step, 5.12121 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47916500 1908.8083 10302.2697 6869.5722 83.8732 -67917.3737 -615.5709 0.0000 0.0000 21828.1242 -27540.2970 308.4642 -49368.4212 -27374.1289 309.4414 -53.6420 -55.7670 309419.9132 -15.6305 -14.7610 PRESSURE: 47917000 -174.221 -100.224 -152.165 -100.224 85.5929 -176.475 -152.165 -176.475 -327.892 GPRESSURE: 47917000 -258.88 -85.2402 -186.43 -55.4571 51.0011 -279.064 -190.409 -108.607 -158.762 PRESSAVG: 47917000 33.4633 -48.2534 51.6993 -48.2534 5.74864 -15.2773 51.6993 -15.2773 -5.08748 GPRESSAVG: 47917000 33.5465 -48.3662 50.3628 -47.0463 3.45865 -13.9573 52.8169 -14.8053 -4.37447 TIMING: 47917000 CPU: 60465.7, 0.00889923/step Wall: 60465.7, 0.00889923/step, 5.14919 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47917000 1875.1284 10332.9524 6772.1536 77.5499 -67747.4415 -597.2967 0.0000 0.0000 21707.8152 -27579.1387 306.7641 -49286.9539 -27411.8438 309.0720 -138.8400 -122.2137 309503.6679 11.3748 10.8769 LDB: ============= START OF LOAD BALANCING ============== 60470.3 LDB: ============== END OF LOAD BALANCING =============== 60470.3 LDB: =============== DONE WITH MIGRATION ================ 60470.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60470.6 LDB: Largest compute 122 load 0.038232 is 12.8% of average load 0.299835 LDB: Average compute 0.011375 is 3.8% of average load 0.299835 LDB: TIME 60470.6 LOAD: AVG 0.299835 MAX 0.320937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60470.6 LOAD: AVG 0.299835 MAX 0.320937 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60470.6 LOAD: AVG 0.299835 MAX 0.317487 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60470.6 LDB: =============== DONE WITH MIGRATION ================ 60470.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47917500 97.0234 411.75 118.562 411.75 -170.187 -105.736 118.562 -105.736 -313.024 GPRESSURE: 47917500 -54.0058 383.165 -69.452 340.997 -12.2879 -46.3849 114.001 -242.344 -277.681 PRESSAVG: 47917500 -31.7263 20.9577 -14.0916 20.9577 12.8504 -56.1681 -14.0916 -56.1681 -26.6381 GPRESSAVG: 47917500 -34.1836 21.7066 -14.82 20.657 15.439 -55.9754 -13.9826 -55.992 -28.0184 TIMING: 47917500 CPU: 60470.1, 0.00890185/step Wall: 60470.1, 0.00890185/step, 5.14947 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47917500 1917.5151 10265.9168 6835.4811 80.3041 -67669.2802 -658.8186 0.0000 0.0000 21780.4645 -27448.4173 307.7907 -49228.8818 -27275.5415 309.4445 -128.7292 -114.6584 310369.7048 -15.1713 -15.5877 PRESSURE: 47918000 -279.637 -1.82075 79.5101 -1.82075 -503.264 -4.50278 79.5101 -4.50278 175.893 GPRESSURE: 47918000 -236.816 -104.13 186.672 -142.944 -366.283 37.2892 -94.0836 -55.705 13.8998 PRESSAVG: 47918000 -47.2103 81.6299 29.1974 81.6299 15.3608 -56.9087 29.1974 -56.9087 6.75801 GPRESSAVG: 47918000 -45.002 80.8233 30.4279 81.52 15.9642 -57.3469 29.2585 -58.845 6.01092 TIMING: 47918000 CPU: 60474.5, 0.00886235/step Wall: 60474.5, 0.00886235/step, 5.12539 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47918000 1864.0829 10331.4419 6873.6126 81.1524 -67888.1027 -646.1762 0.0000 0.0000 22031.0127 -27352.9765 311.3314 -49383.9892 -27184.0071 309.4624 -202.3360 -196.3997 309897.0250 -8.3638 -7.6756 PRESSURE: 47918500 107.589 -14.5713 -163.465 -14.5713 120.686 -359.462 -163.465 -359.462 101.314 GPRESSURE: 47918500 109.519 197.867 -69.2584 -82.9207 311.747 -386.45 -242.783 -285.126 -39.2174 PRESSAVG: 47918500 -10.0479 -19.8794 60.7695 -19.8794 36.4383 -37.1237 60.7695 -37.1237 -21.7801 GPRESSAVG: 47918500 -9.53524 -19.663 61.2311 -20.6855 36.5609 -37.3755 62.8999 -34.902 -22.2573 TIMING: 47918500 CPU: 60479, 0.00885204/step Wall: 60479, 0.00885204/step, 5.1182 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47918500 1854.7041 10368.9011 6863.6936 87.9399 -67947.5730 -430.4640 0.0000 0.0000 21794.2681 -27408.5302 307.9858 -49202.7983 -27235.2925 310.0547 109.8631 127.3494 309986.4190 1.5368 1.5894 LDB: ============= START OF LOAD BALANCING ============== 60484.4 LDB: ============== END OF LOAD BALANCING =============== 60484.4 LDB: =============== DONE WITH MIGRATION ================ 60484.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60484.8 LDB: Largest compute 2567 load 0.038969 is 13.0% of average load 0.300623 LDB: Average compute 0.011357 is 3.8% of average load 0.300623 LDB: TIME 60484.8 LOAD: AVG 0.300623 MAX 0.328616 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60484.8 LOAD: AVG 0.300623 MAX 0.328616 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60484.8 LOAD: AVG 0.300623 MAX 0.318312 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60484.8 LDB: =============== DONE WITH MIGRATION ================ 60484.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47919000 -767.031 225.412 -368.362 225.412 -713.724 -128.571 -368.362 -128.571 117.121 GPRESSURE: 47919000 -815.501 138.458 -185.515 257.492 -750.072 -97.3762 -463.992 -255.229 254.427 PRESSAVG: 47919000 -40.6578 -34.0428 17.6162 -34.0428 48.2459 8.57563 17.6162 8.57563 12.3218 GPRESSAVG: 47919000 -42.9568 -35.6699 17.6403 -32.6086 46.3782 9.4165 17.2098 8.37899 12.8277 TIMING: 47919000 CPU: 60483.4, 0.00883946/step Wall: 60483.4, 0.00883947/step, 5.1097 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47919000 1849.9781 10335.6380 6858.1263 77.1489 -67896.1632 -547.0239 0.0000 0.0000 22036.9037 -27285.3921 311.4146 -49322.2958 -27114.9771 309.4212 -454.5449 -437.0486 311433.1706 6.6366 5.4164 PRESSURE: 47919500 39.4649 19.0756 -208.494 19.0756 100.197 -434.729 -208.494 -434.729 487.253 GPRESSURE: 47919500 95.2877 -59.4208 -42.2249 134.805 6.7478 -477.207 -94.1751 -446.483 540.919 PRESSAVG: 47919500 -16.2295 -19.0298 -38.118 -19.0298 -43.2268 -13.8896 -38.118 -13.8896 -8.53117 GPRESSAVG: 47919500 -14.9442 -17.671 -39.692 -20.445 -43.6023 -11.7665 -38.6461 -14.0338 -7.47451 TIMING: 47919500 CPU: 60487.8, 0.00888579/step Wall: 60487.8, 0.00888579/step, 5.13525 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47919500 1843.3585 10367.3079 6816.9191 96.3871 -67905.6299 -540.4261 0.0000 0.0000 21915.5508 -27406.5326 309.6997 -49322.0834 -27234.7461 309.7026 208.9716 214.3182 309187.3752 -22.6625 -22.0070 WRITING COORDINATES TO DCD FILE AT STEP 47920000 WRITING COORDINATES TO RESTART FILE AT STEP 47920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47920000 -127.993 292.157 246.297 292.157 -327.316 81.3608 246.297 81.3608 -551.454 GPRESSURE: 47920000 -183.91 306.832 210.853 379.372 -325.666 -28.6336 101.479 272.106 -469.965 PRESSAVG: 47920000 -51.2277 -42.2 15.0587 -42.2 18.1226 18.5068 15.0587 18.5068 3.36338 GPRESSAVG: 47920000 -49.2761 -41.7764 16.7412 -40.8317 17.5796 18.4967 14.0014 17.0557 4.1356 TIMING: 47920000 CPU: 60492.3, 0.00895968/step Wall: 60492.3, 0.00895968/step, 5.17671 hours remaining, 3763.128906 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: 47920000 1877.0451 10392.0463 6850.6929 87.8381 -68004.6202 -554.0232 0.0000 0.0000 22050.9412 -27300.0799 311.6130 -49351.0211 -27123.3197 309.9298 -335.5875 -326.5139 310818.0240 -9.9139 -9.1870 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47920000 PRESSURE: 47920500 -538.693 -270.062 203.042 -270.062 -112.277 20.3236 203.042 20.3236 -141.495 GPRESSURE: 47920500 -386.3 -131.562 18.1048 -334.432 -299.373 -66.8736 282.545 -209.149 -72.3475 PRESSAVG: 47920500 10.0025 16.8064 24.2682 16.8064 13.4991 6.15308 24.2682 6.15308 17.5047 GPRESSAVG: 47920500 9.12021 17.4844 24.4301 15.5971 11.9857 5.08089 24.2392 5.70841 16.1564 TIMING: 47920500 CPU: 60496.8, 0.00887398/step Wall: 60496.8, 0.00887398/step, 5.12596 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47920500 1860.7577 10381.2648 6844.3376 75.8189 -67849.4326 -650.4784 0.0000 0.0000 22028.8348 -27308.8971 311.3006 -49337.7320 -27138.2249 310.5651 -264.1548 -252.6737 311007.5309 13.6688 12.4208 LDB: ============= START OF LOAD BALANCING ============== 60498.7 LDB: ============== END OF LOAD BALANCING =============== 60498.7 LDB: =============== DONE WITH MIGRATION ================ 60498.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60499.1 LDB: Largest compute 2483 load 0.040804 is 13.5% of average load 0.301672 LDB: Average compute 0.011376 is 3.8% of average load 0.301672 LDB: TIME 60499.1 LOAD: AVG 0.301672 MAX 0.325295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60499.1 LOAD: AVG 0.301672 MAX 0.325295 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60499.1 LOAD: AVG 0.301672 MAX 0.319748 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60499.1 LDB: =============== DONE WITH MIGRATION ================ 60499.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47921000 -624.83 -509.395 -456.965 -509.395 342.988 -127.504 -456.965 -127.504 -715.837 GPRESSURE: 47921000 -452.783 -469.941 -501.947 -462.534 345.977 -77.5046 -444.034 -68.3604 -737.632 PRESSAVG: 47921000 -10.1633 -22.3124 -36.0958 -22.3124 59.2236 -22.6572 -36.0958 -22.6572 -5.61319 GPRESSAVG: 47921000 -8.63989 -23.2415 -36.2879 -20.9613 57.4233 -23.0112 -33.9631 -22.6608 -4.64666 TIMING: 47921000 CPU: 60501.2, 0.00889035/step Wall: 60501.2, 0.00889035/step, 5.13418 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47921000 1868.4958 10437.3501 6834.7937 86.3512 -67914.5816 -562.3215 0.0000 0.0000 22062.5528 -27187.3596 311.7771 -49249.9124 -27010.8820 310.9455 -332.5595 -281.4793 310564.1415 14.4824 14.7123 PRESSURE: 47921500 187.562 -76.7539 117.302 -76.7539 -121.389 111.495 117.302 111.495 351.614 GPRESSURE: 47921500 156.693 55.8018 167.398 -99.788 31.4671 -99.0851 163.777 276.769 307.251 PRESSAVG: 47921500 -38.8372 -17.711 91.3469 -17.711 14.3245 18.5758 91.3469 18.5758 -9.68999 GPRESSAVG: 47921500 -39.3047 -16.3857 90.0182 -17.6415 17.3871 16.2738 91.0341 19.5581 -9.52817 TIMING: 47921500 CPU: 60505.7, 0.00892326/step Wall: 60505.7, 0.00892326/step, 5.15194 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47921500 1842.7710 10382.2913 6790.4374 77.1484 -67804.9249 -653.8716 0.0000 0.0000 22014.0887 -27352.0598 311.0922 -49366.1485 -27180.9647 311.2160 139.2622 165.1370 310350.3022 -11.4009 -10.4819 PRESSURE: 47922000 95.9425 -364.727 -73.4349 -364.727 161.757 -354.522 -73.4349 -354.522 103.451 GPRESSURE: 47922000 146.435 -277.173 -169.962 -303.538 138.109 -218.961 -87.7151 -193.893 148.909 PRESSAVG: 47922000 -1.22321 8.45987 31.9694 8.45987 11.0685 2.91628 31.9694 2.91628 1.63776 GPRESSAVG: 47922000 -1.68704 9.65642 32.233 9.88549 9.61526 5.1284 32.5534 1.49022 0.75534 TIMING: 47922000 CPU: 60510.1, 0.0088926/step Wall: 60510.1, 0.0088926/step, 5.133 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47922000 1905.0754 10482.1658 6867.1808 82.2261 -67793.4746 -689.5490 0.0000 0.0000 21770.3011 -27376.0744 307.6471 -49146.3755 -27205.2432 310.3765 120.3838 144.4843 310129.4011 3.8277 2.8945 LDB: ============= START OF LOAD BALANCING ============== 60512.9 LDB: ============== END OF LOAD BALANCING =============== 60512.9 LDB: =============== DONE WITH MIGRATION ================ 60512.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60513.3 LDB: Largest compute 2530 load 0.039656 is 13.2% of average load 0.300917 LDB: Average compute 0.011376 is 3.8% of average load 0.300917 LDB: TIME 60513.3 LOAD: AVG 0.300917 MAX 0.330104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60513.3 LOAD: AVG 0.300917 MAX 0.330104 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60513.3 LOAD: AVG 0.300917 MAX 0.318817 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60513.3 LDB: =============== DONE WITH MIGRATION ================ 60513.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47922500 -298.417 448.376 103.48 448.376 20.4263 -37.1067 103.48 -37.1067 116.095 GPRESSURE: 47922500 -160.687 365.517 138.902 362.89 -112.017 -172.05 60.2693 -164.991 202.069 PRESSAVG: 47922500 -10.4535 32.2564 64.0791 32.2564 50.0806 -48.0962 64.0791 -48.0962 -33.3081 GPRESSAVG: 47922500 -9.84047 33.9196 63.9651 34.7969 49.5232 -50.1294 64.3934 -48.2686 -32.769 TIMING: 47922500 CPU: 60514.6, 0.00890583/step Wall: 60514.6, 0.00890583/step, 5.1394 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47922500 1865.6887 10171.3761 6826.6995 83.3219 -67636.7777 -608.0439 0.0000 0.0000 21858.8504 -27438.8851 308.8985 -49297.7355 -27266.1101 309.7757 -53.9651 -23.5449 310770.5108 2.1063 2.3046 PRESSURE: 47923000 -382.393 -94.2414 357.476 -94.2414 -201.493 -154.115 357.476 -154.115 -264.087 GPRESSURE: 47923000 -381.56 -135.371 432.627 -187.562 -134.288 -187.498 127.791 -250.549 -252.41 PRESSAVG: 47923000 1.01956 57.0961 67.4952 57.0961 1.87164 -11.9583 67.4952 -11.9583 -41.4864 GPRESSAVG: 47923000 0.527763 59.323 66.1902 56.9218 3.0416 -9.85937 66.0053 -13.7406 -42.3148 TIMING: 47923000 CPU: 60519, 0.00890809/step Wall: 60519, 0.00890809/step, 5.13948 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47923000 1896.5958 10309.4949 6806.7231 86.8433 -67629.1496 -671.8004 0.0000 0.0000 21988.0285 -27213.2644 310.7239 -49201.2929 -27038.6481 310.0459 -282.6574 -256.0863 311461.6098 -12.8651 -12.9151 PRESSURE: 47923500 -46.5359 -180.24 141.796 -180.24 -14.4123 -677.06 141.796 -677.06 739.166 GPRESSURE: 47923500 -154.791 -101.521 219.548 -325.677 136.57 -511.987 -60.799 -528.831 688.719 PRESSAVG: 47923500 48.7944 -23.8885 17.3672 -23.8885 -33.5493 -10.2542 17.3672 -10.2542 22.9061 GPRESSAVG: 47923500 48.1711 -26.2858 17.5298 -22.6676 -31.0531 -10.9047 17.2424 -11.0096 22.2462 TIMING: 47923500 CPU: 60523.4, 0.0088061/step Wall: 60523.4, 0.0088061/step, 5.07941 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47923500 1889.9893 10370.1496 6868.7407 73.9437 -67556.2573 -640.8226 0.0000 0.0000 22133.1029 -26861.1537 312.7741 -48994.2567 -26696.0088 311.7088 226.0726 223.4992 310543.7911 12.7171 13.1214 LDB: ============= START OF LOAD BALANCING ============== 60527.1 LDB: ============== END OF LOAD BALANCING =============== 60527.1 LDB: =============== DONE WITH MIGRATION ================ 60527.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60527.5 LDB: Largest compute 280 load 0.042142 is 14.0% of average load 0.300926 LDB: Average compute 0.011372 is 3.8% of average load 0.300926 LDB: TIME 60527.5 LOAD: AVG 0.300926 MAX 0.330107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60527.5 LOAD: AVG 0.300926 MAX 0.330107 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60527.5 LOAD: AVG 0.300926 MAX 0.318646 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60527.5 LDB: =============== DONE WITH MIGRATION ================ 60527.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47924000 -983.162 235.532 145.611 235.532 -487.669 7.8249 145.611 7.8249 -162.386 GPRESSURE: 47924000 -767.853 241.965 85.1248 128.103 -574.376 5.58804 157.016 -46.2145 -215.785 PRESSAVG: 47924000 -23.3473 17.8816 15.5466 17.8816 20.3251 16.2832 15.5466 16.2832 -37.3736 GPRESSAVG: 47924000 -23.7171 20.4401 16.0217 18.393 19.3737 14.4381 16.7757 15.5414 -36.7636 TIMING: 47924000 CPU: 60527.9, 0.00892728/step Wall: 60527.9, 0.00892728/step, 5.14807 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47924000 1768.5552 10350.2473 6827.4284 89.7459 -67511.4935 -839.2820 0.0000 0.0000 22054.7993 -27259.9994 311.6675 -49314.7987 -27081.3494 311.9151 -544.4059 -519.3379 311026.8252 -13.4653 -13.7023 PRESSURE: 47924500 -380.811 -279.916 204.125 -279.916 -35.6465 176.511 204.125 176.511 -268.953 GPRESSURE: 47924500 -380.067 -281.529 92.1624 -303.24 -36.1559 55.1074 291.838 149.457 -214.045 PRESSAVG: 47924500 -14.3477 -22.1624 6.62213 -22.1624 32.5981 -18.5909 6.62213 -18.5909 25.7762 GPRESSAVG: 47924500 -14.0937 -20.85 7.79162 -21.8059 31.4008 -17.3401 6.47827 -17.3287 25.8316 TIMING: 47924500 CPU: 60532.3, 0.00889074/step Wall: 60532.3, 0.00889074/step, 5.12576 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47924500 1866.6671 10378.3058 6787.6884 80.3848 -67649.9588 -610.6894 0.0000 0.0000 22082.4524 -27065.1497 312.0583 -49147.6021 -26891.7333 310.1737 -228.4703 -210.0894 309919.2441 14.6755 14.3796 WRITING COORDINATES TO DCD FILE AT STEP 47925000 WRITING COORDINATES TO RESTART FILE AT STEP 47925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47925000 -315.849 -287.831 -36.6918 -287.831 -323.987 149.835 -36.6918 149.835 -972.056 GPRESSURE: 47925000 -219.192 119.796 -106.883 -268.814 -422.184 237.926 58.2438 110.502 -956.089 PRESSAVG: 47925000 -57.0969 -18.3206 -18.0872 -18.3206 33.4209 24.6055 -18.0872 24.6055 15.5163 GPRESSAVG: 47925000 -58.9392 -18.1266 -18.0621 -16.7647 33.3225 24.0333 -16.5958 22.3468 16.045 TIMING: 47925000 CPU: 60536.8, 0.00898857/step Wall: 60536.8, 0.00898857/step, 5.18091 hours remaining, 3763.128906 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: 47925000 1876.3569 10432.3541 6783.4692 82.5810 -67605.3075 -709.4825 0.0000 0.0000 21815.5606 -27324.4683 308.2867 -49140.0289 -27153.6986 310.4469 -537.2974 -532.4882 310850.7768 -2.7199 -3.1905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47925000 LDB: ============= START OF LOAD BALANCING ============== 60541.4 LDB: ============== END OF LOAD BALANCING =============== 60541.4 LDB: =============== DONE WITH MIGRATION ================ 60541.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60541.8 LDB: Largest compute 114 load 0.041349 is 13.7% of average load 0.301563 LDB: Average compute 0.011385 is 3.8% of average load 0.301563 LDB: TIME 60541.8 LOAD: AVG 0.301563 MAX 0.330019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60541.8 LOAD: AVG 0.301563 MAX 0.330019 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60541.8 LOAD: AVG 0.301563 MAX 0.319329 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60541.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60541.8 PRESSURE: 47925500 473.874 -27.7905 63.7165 -27.7905 277.161 38.4534 63.7165 38.4534 328.699 GPRESSURE: 47925500 324.573 262.685 45.9139 -28.0563 282.906 117.454 204.898 20.1255 445.29 PRESSAVG: 47925500 -34.527 61.6921 -26.0618 61.6921 -44.2084 10.722 -26.0618 10.722 24.554 GPRESSAVG: 47925500 -35.6182 59.6042 -26.8317 63.1436 -44.0332 10.6903 -27.8855 7.91339 23.7194 TIMING: 47925500 CPU: 60541.3, 0.00889526/step Wall: 60541.3, 0.00889526/step, 5.12589 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47925500 1839.6322 10348.9365 6766.3012 79.9484 -67780.5153 -535.4273 0.0000 0.0000 22019.2230 -27261.9013 311.1648 -49281.1243 -27082.6070 310.1127 359.9113 350.9229 310121.6112 -18.0605 -18.6440 PRESSURE: 47926000 -208.923 118.042 32.8177 118.042 -46.1575 303.753 32.8177 303.753 -999.042 GPRESSURE: 47926000 -165.266 215.512 71.1873 -4.49043 -166.048 348.716 97.6168 8.95579 -881.626 PRESSAVG: 47926000 -37.1033 67.7069 44.749 67.7069 12.1953 9.84859 44.749 9.84859 22.2381 GPRESSAVG: 47926000 -38.6952 67.7154 42.82 65.4007 12.1763 10.2348 45.4536 10.5555 23.7953 TIMING: 47926000 CPU: 60545.7, 0.00887499/step Wall: 60545.7, 0.00887499/step, 5.11298 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47926000 1926.3135 10360.2278 6768.4306 85.7099 -67561.0998 -659.8054 0.0000 0.0000 21957.9345 -27122.2889 310.2987 -49080.2234 -26951.9651 311.2099 -418.0409 -404.3136 310325.0902 -0.8899 -0.9079 PRESSURE: 47926500 -121.374 360.757 -213.92 360.757 283.523 22.0004 -213.92 22.0004 132.954 GPRESSURE: 47926500 -76.6451 415.701 -243.959 116.952 349.189 -283.97 -267.756 5.28539 58.5879 PRESSAVG: 47926500 -100.12 64.8193 -54.5016 64.8193 31.0026 29.1365 -54.5016 29.1365 18.2812 GPRESSAVG: 47926500 -99.5795 63.907 -54.1149 64.5939 32.1302 28.6363 -56.0278 27.0536 16.0225 TIMING: 47926500 CPU: 60550.1, 0.00886616/step Wall: 60550.1, 0.00886616/step, 5.10666 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47926500 1855.4642 10237.9456 6829.5550 94.2517 -67670.7788 -760.9062 0.0000 0.0000 22001.4682 -27413.0003 310.9139 -49414.4685 -27243.6996 311.0637 98.3679 110.3774 310041.4840 -16.9455 -17.1423 LDB: ============= START OF LOAD BALANCING ============== 60555.7 LDB: ============== END OF LOAD BALANCING =============== 60555.7 LDB: =============== DONE WITH MIGRATION ================ 60555.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60556 LDB: Largest compute 280 load 0.041543 is 13.8% of average load 0.300874 LDB: Average compute 0.011384 is 3.8% of average load 0.300874 LDB: TIME 60556 LOAD: AVG 0.300874 MAX 0.333451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60556 LOAD: AVG 0.300874 MAX 0.333451 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60556 LOAD: AVG 0.300874 MAX 0.318651 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60556 LDB: =============== DONE WITH MIGRATION ================ 60556 Info: useSync: 1 useProxySync: 0 PRESSURE: 47927000 689.234 353.93 -143.731 353.93 452.807 308.483 -143.731 308.483 494.999 GPRESSURE: 47927000 680.853 483.701 -201.384 303.791 448.6 101.853 -6.7216 385.751 587.439 PRESSAVG: 47927000 1.05093 9.6827 37.9947 9.6827 39.0176 34.073 37.9947 34.073 -9.84898 GPRESSAVG: 47927000 0.55045 13.2666 39.8407 9.97048 37.7017 35.4539 37.2588 32.7486 -8.37542 TIMING: 47927000 CPU: 60554.6, 0.00896601/step Wall: 60554.6, 0.00896601/step, 5.16293 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47927000 1860.6072 10384.4147 6770.6099 78.5322 -68091.2930 -559.2721 0.0000 0.0000 21943.2898 -27613.1112 310.0917 -49556.4010 -27443.5435 309.3211 545.6801 572.2976 309158.6353 10.0732 9.9589 PRESSURE: 47927500 -467.277 -62.6754 -155.886 -62.6754 -295.214 -5.58894 -155.886 -5.58894 -363.696 GPRESSURE: 47927500 -382.198 -134.048 -233.882 -3.98048 -311.611 12.0737 -51.8132 36.5638 -370.413 PRESSAVG: 47927500 -24.3651 33.3903 33.8549 33.3903 -15.5534 -43.6999 33.8549 -43.6999 -28.5941 GPRESSAVG: 47927500 -22.9944 36.0161 33.5691 32.756 -13.83 -44.604 34.1684 -38.776 -30.5648 TIMING: 47927500 CPU: 60559.1, 0.0089261/step Wall: 60559.1, 0.0089261/step, 5.13871 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47927500 1902.2546 10348.7366 6800.5577 90.4530 -67742.4926 -576.8084 0.0000 0.0000 21952.8155 -27224.4835 310.2263 -49177.2990 -27055.0190 309.6996 -375.3958 -354.7405 310835.0198 -22.8375 -22.4631 PRESSURE: 47928000 407.265 104.756 -112.049 104.756 420.369 2.97948 -112.049 2.97948 366.616 GPRESSURE: 47928000 454.469 201.784 -51.9193 255.176 243.486 -33.0216 -206.466 57.8781 526.066 PRESSAVG: 47928000 -59.4082 -37.7014 67.5317 -37.7014 56.3229 23.9275 67.5317 23.9275 21.501 GPRESSAVG: 47928000 -58.1134 -39.7349 65.5672 -36.7602 56.3707 25.9941 68.3231 21.246 21.7458 TIMING: 47928000 CPU: 60563.5, 0.00890925/step Wall: 60563.5, 0.00890925/step, 5.12777 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47928000 1894.3267 10332.3549 6832.4711 80.6624 -67674.7890 -588.9503 0.0000 0.0000 21714.2794 -27409.6448 306.8554 -49123.9242 -27229.6460 310.5269 398.0832 408.0072 311031.0169 6.1386 6.6677 PRESSURE: 47928500 -1047.94 180.034 -78.9377 180.034 -666.417 481.052 -78.9377 481.052 271.672 GPRESSURE: 47928500 -971.862 153.389 -34.5001 76.5728 -614.271 566.28 -45.936 296.435 256.679 PRESSAVG: 47928500 -8.27962 -10.0566 -1.10772 -10.0566 62.1509 58.898 -1.10772 58.898 -20.2908 GPRESSAVG: 47928500 -9.9711 -10.0177 -2.78984 -9.93175 60.9601 58.9459 -1.67001 58.5794 -18.5456 TIMING: 47928500 CPU: 60568, 0.00895255/step Wall: 60568, 0.00895255/step, 5.15144 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47928500 1911.8299 10338.4476 6770.3694 83.3340 -67649.3403 -614.2917 0.0000 0.0000 21940.6606 -27218.9904 310.0546 -49159.6510 -27044.1618 310.0668 -480.8959 -443.1512 311360.9151 11.1935 10.8145 LDB: ============= START OF LOAD BALANCING ============== 60570 LDB: ============== END OF LOAD BALANCING =============== 60570 LDB: =============== DONE WITH MIGRATION ================ 60570 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60570.3 LDB: Largest compute 280 load 0.038649 is 12.9% of average load 0.300069 LDB: Average compute 0.011353 is 3.8% of average load 0.300069 LDB: TIME 60570.3 LOAD: AVG 0.300069 MAX 0.321246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60570.3 LOAD: AVG 0.300069 MAX 0.321246 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60570.3 LOAD: AVG 0.300069 MAX 0.317461 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60570.3 LDB: =============== DONE WITH MIGRATION ================ 60570.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47929000 -17.2363 80.2547 229.827 80.2547 -107.896 -230.51 229.827 -230.51 195.884 GPRESSURE: 47929000 174.611 119.716 119.388 -1.90461 -68.6008 -359.522 346.198 -22.2681 28.1392 PRESSAVG: 47929000 -34.3262 -30.6296 13.8952 -30.6296 64.5388 -27.2688 13.8952 -27.2688 -3.94577 GPRESSAVG: 47929000 -34.122 -32.5503 14.2249 -30.4945 65.7698 -28.1658 14.3262 -24.439 -1.08627 TIMING: 47929000 CPU: 60572.5, 0.00892014/step Wall: 60572.5, 0.00892014/step, 5.13156 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47929000 1822.2319 10300.4823 6820.8317 86.2873 -67809.2505 -548.0907 0.0000 0.0000 21764.6217 -27562.8862 307.5669 -49327.5079 -27382.8034 309.5117 23.5838 44.7164 311749.9875 8.7556 10.1872 PRESSURE: 47929500 45.6801 253.895 -98.5983 253.895 -172.953 -101.203 -98.5983 -101.203 402.067 GPRESSURE: 47929500 73.424 138.794 -443.892 298.343 -46.5626 -75.4437 -76.2382 -9.0667 303.894 PRESSAVG: 47929500 11.9442 -23.2783 22.0625 -23.2783 34.9409 -10.191 22.0625 -10.191 21.4236 GPRESSAVG: 47929500 11.908 -24.5312 22.1277 -26.0258 35.4414 -10.8287 22.2987 -11.6376 21.1728 TIMING: 47929500 CPU: 60576.9, 0.00892977/step Wall: 60576.9, 0.00892978/step, 5.13586 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47929500 1847.7632 10329.6950 6779.1065 88.5191 -67493.5301 -692.4061 0.0000 0.0000 21752.4048 -27388.4476 307.3942 -49140.8524 -27220.3770 309.6037 91.5982 110.2518 310206.2727 22.7696 22.8407 WRITING COORDINATES TO DCD FILE AT STEP 47930000 WRITING COORDINATES TO RESTART FILE AT STEP 47930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47930000 359.768 -123.871 -149.393 -123.871 254.798 31.2022 -149.393 31.2022 33.4958 GPRESSURE: 47930000 386.216 -66.1175 -36.2956 -96.7462 320.385 264.269 -216.107 -83.1497 46.8607 PRESSAVG: 47930000 -16.4365 -35.6254 -12.6529 -35.6254 29.2867 -27.7483 -12.6529 -27.7483 -7.14452 GPRESSAVG: 47930000 -16.8074 -35.828 -10.9493 -34.3956 29.6123 -27.6499 -14.2403 -27.0681 -6.74634 TIMING: 47930000 CPU: 60581.4, 0.00897045/step Wall: 60581.4, 0.00897045/step, 5.15801 hours remaining, 3763.128906 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: 47930000 1846.5130 10419.8140 6794.8084 84.3502 -67860.6985 -584.1041 0.0000 0.0000 22003.7258 -27295.5912 310.9458 -49299.3171 -27113.5128 310.5024 216.0204 251.1541 310683.2485 1.9019 2.0195 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47930000 LDB: ============= START OF LOAD BALANCING ============== 60584.3 LDB: ============== END OF LOAD BALANCING =============== 60584.3 LDB: =============== DONE WITH MIGRATION ================ 60584.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60584.6 LDB: Largest compute 111 load 0.037574 is 12.5% of average load 0.301367 LDB: Average compute 0.011381 is 3.8% of average load 0.301367 LDB: TIME 60584.6 LOAD: AVG 0.301367 MAX 0.326933 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60584.6 LOAD: AVG 0.301367 MAX 0.326933 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60584.6 LOAD: AVG 0.301367 MAX 0.319329 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60584.6 LDB: =============== DONE WITH MIGRATION ================ 60584.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47930500 -327.703 -54.9783 -81.0089 -54.9783 444.827 39.2314 -81.0089 39.2314 -308.065 GPRESSURE: 47930500 -301.079 -83.043 -49.2257 47.8439 478.222 -51.2584 -37.4141 37.9886 -314.762 PRESSAVG: 47930500 11.5991 -77.1188 0.105858 -77.1188 -36.0922 47.5975 0.105858 47.5975 -5.83485 GPRESSAVG: 47930500 11.6909 -76.578 -1.06543 -77.4448 -37.1262 50.2621 0.155536 50.4003 -5.15624 TIMING: 47930500 CPU: 60585.9, 0.00899317/step Wall: 60585.9, 0.00899317/step, 5.16982 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47930500 1903.9023 10296.5438 6791.0145 79.9448 -67510.3866 -759.8607 0.0000 0.0000 22109.7850 -27089.0569 312.4445 -49198.8419 -26911.4473 310.7559 -63.6472 -45.8732 311398.1536 -10.1093 -10.1972 PRESSURE: 47931000 -148.641 -66.4483 420.014 -66.4483 225.619 245.994 420.014 245.994 -75.7557 GPRESSURE: 47931000 -122.523 14.1873 400.481 -103.628 472.362 199.233 226.934 335.421 -262.221 PRESSAVG: 47931000 -44.2016 29.5209 44.2507 29.5209 -41.2476 1.48295 44.2507 1.48295 18.2501 GPRESSAVG: 47931000 -44.0375 29.1699 43.5215 28.7409 -40.2894 1.61872 43.7496 -0.193334 16.9504 TIMING: 47931000 CPU: 60590.4, 0.0090061/step Wall: 60590.4, 0.0090061/step, 5.17601 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47931000 1850.5068 10372.0398 6844.3530 84.2303 -67526.3467 -731.2198 0.0000 0.0000 22060.6847 -27045.7518 311.7507 -49106.4365 -26879.1540 312.3579 0.4073 29.2058 311498.7406 -22.3997 -22.4589 PRESSURE: 47931500 -259.49 -97.2435 -331.314 -97.2435 -91.2493 -0.102293 -331.314 -0.102292 -855.743 GPRESSURE: 47931500 -383.632 -68.9485 -284.059 60.5165 20.2187 -36.5767 -242.171 65.5584 -748.971 PRESSAVG: 47931500 13.8726 25.3959 1.47883 25.3959 19.3007 -43.5364 1.47883 -43.5364 -31.0835 GPRESSAVG: 47931500 12.8204 26.2549 1.42179 26.5646 17.8184 -42.4724 3.40824 -43.1267 -29.2306 TIMING: 47931500 CPU: 60594.9, 0.00899638/step Wall: 60594.9, 0.00899638/step, 5.16917 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47931500 1867.4915 10367.8578 6797.2898 77.7881 -67469.2574 -849.2825 0.0000 0.0000 22042.0099 -27166.1027 311.4868 -49208.1126 -26991.0594 311.6928 -402.1608 -370.7945 309864.8452 0.6966 0.4694 LDB: ============= START OF LOAD BALANCING ============== 60598.7 LDB: ============== END OF LOAD BALANCING =============== 60598.7 LDB: =============== DONE WITH MIGRATION ================ 60598.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60599 LDB: Largest compute 2566 load 0.039254 is 13.0% of average load 0.301951 LDB: Average compute 0.011415 is 3.8% of average load 0.301951 LDB: TIME 60599 LOAD: AVG 0.301951 MAX 0.322543 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60599 LOAD: AVG 0.301951 MAX 0.322543 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60599 LOAD: AVG 0.301951 MAX 0.319703 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60599 LDB: =============== DONE WITH MIGRATION ================ 60599 Info: useSync: 1 useProxySync: 0 PRESSURE: 47932000 47.5956 359.138 -28.0824 359.138 -334.154 171.526 -28.0824 171.526 -133.81 GPRESSURE: 47932000 34.681 437.957 8.07312 295.995 -235.957 154.742 -23.5796 119.576 -112.735 PRESSAVG: 47932000 -22.1176 32.9729 -17.7153 32.9729 5.38053 5.25784 -17.7153 5.25784 -20.7357 GPRESSAVG: 47932000 -20.3263 32.6313 -18.6141 33.382 4.43977 3.76273 -18.9522 4.8588 -21.8288 TIMING: 47932000 CPU: 60599.4, 0.00892127/step Wall: 60599.4, 0.00892127/step, 5.12478 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47932000 1868.0348 10367.6766 6785.2151 74.3293 -67704.8059 -687.0415 0.0000 0.0000 22019.3765 -27277.2151 311.1669 -49296.5916 -27100.0421 311.3815 -140.1229 -104.6702 310047.1104 -12.4909 -12.5718 PRESSURE: 47932500 391.835 -25.1872 -466.447 -25.1872 -249.007 89.3609 -466.447 89.3609 -277.118 GPRESSURE: 47932500 448.872 181.857 -398.338 89.9166 -209.952 209.397 -283.574 70.8019 -286.379 PRESSAVG: 47932500 4.01115 4.90968 2.16646 4.90968 -12.4079 0.451132 2.16646 0.451132 -36.0551 GPRESSAVG: 47932500 2.96363 6.13966 0.945498 4.30158 -11.8548 1.0241 4.13578 -0.227187 -35.3028 TIMING: 47932500 CPU: 60603.8, 0.00888632/step Wall: 60603.8, 0.00888632/step, 5.10346 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47932500 1885.7425 10405.5284 6802.3596 80.4031 -67802.2651 -494.8534 0.0000 0.0000 21985.4555 -27137.6294 310.6876 -49123.0848 -26956.4624 310.8350 -44.7634 -15.8196 311545.3151 -14.8173 -14.7313 PRESSURE: 47933000 -62.4645 48.6698 -63.4586 48.6698 421.053 -201.008 -63.4586 -201.008 -178.427 GPRESSURE: 47933000 -103.101 143.206 -189.001 56.7609 462.304 -264.257 -33.4397 -162.278 -144.983 PRESSAVG: 47933000 -19.4182 -11.6486 -9.68348 -11.6486 54.8285 51.9776 -9.68348 51.9776 26.5883 GPRESSAVG: 47933000 -19.2897 -13.5903 -8.89386 -12.4453 54.0018 51.0483 -10.6069 54.0654 28.4044 TIMING: 47933000 CPU: 60608.3, 0.00889326/step Wall: 60608.3, 0.00889326/step, 5.10621 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47933000 1897.4334 10483.3569 6862.2927 80.2378 -67857.2792 -550.3766 0.0000 0.0000 22071.7725 -27012.5626 311.9074 -49084.3351 -26845.0016 311.9329 60.0536 71.4065 310073.7039 20.6662 21.0388 LDB: ============= START OF LOAD BALANCING ============== 60612.9 LDB: ============== END OF LOAD BALANCING =============== 60612.9 LDB: =============== DONE WITH MIGRATION ================ 60612.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60613.2 LDB: Largest compute 2566 load 0.041467 is 13.8% of average load 0.300023 LDB: Average compute 0.011363 is 3.8% of average load 0.300023 LDB: TIME 60613.2 LOAD: AVG 0.300023 MAX 0.322875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60613.2 LOAD: AVG 0.300023 MAX 0.322875 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60613.2 LOAD: AVG 0.300023 MAX 0.316522 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60613.3 LDB: =============== DONE WITH MIGRATION ================ 60613.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47933500 368.05 -382.6 -176.907 -382.6 -98.8072 315.106 -176.907 315.106 624.11 GPRESSURE: 47933500 250.134 -207.832 -97.3065 -422.618 151.626 151.318 -181.278 267.736 572.583 PRESSAVG: 47933500 -50.5151 18.7766 12.461 18.7766 25.0083 27.5369 12.461 27.5369 22.4309 GPRESSAVG: 47933500 -49.248 18.5054 11.9199 18.5265 22.614 28.9314 14.2765 28.6602 22.9713 TIMING: 47933500 CPU: 60612.7, 0.0089311/step Wall: 60612.7, 0.0089311/step, 5.1267 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47933500 1843.8256 10326.5006 6822.7907 68.4631 -67871.7597 -397.5883 0.0000 0.0000 22068.8425 -27138.9254 311.8660 -49207.7679 -26957.2255 311.4838 297.7841 324.7809 310261.1988 -1.0253 -1.2209 PRESSURE: 47934000 -586.189 -352.163 4.35403 -352.163 235.374 278.896 4.35403 278.896 -101.1 GPRESSURE: 47934000 -297.603 -248.03 89.9288 -344.297 -44.1373 246.394 217.123 255.965 -89.6986 PRESSAVG: 47934000 -21.3481 5.56007 -26.5093 5.56007 53.461 -2.98332 -26.5093 -2.98332 0.594793 GPRESSAVG: 47934000 -21.9525 5.19746 -26.5276 5.49597 52.1969 -2.85145 -28.473 -4.10024 1.87359 TIMING: 47934000 CPU: 60617.2, 0.00886323/step Wall: 60617.2, 0.00886323/step, 5.08651 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47934000 1817.0278 10392.8400 6819.9730 90.9071 -67548.2860 -715.2876 0.0000 0.0000 22000.0669 -27142.7589 310.8941 -49142.8258 -26975.0216 310.0901 -150.6384 -143.8128 312713.2239 10.9026 10.7060 PRESSURE: 47934500 124.697 372.317 58.6026 372.317 473.491 311.655 58.6026 311.655 104.508 GPRESSURE: 47934500 201.232 408.229 206.204 163.82 509.802 284.31 179.026 150.069 79.2348 PRESSAVG: 47934500 -3.06882 -30.6436 27.64 -30.6436 45.1786 49.1728 27.64 49.1728 2.4251 GPRESSAVG: 47934500 -1.61519 -31.6706 27.3059 -31.8071 47.2552 48.9061 27.7573 50.8087 0.0134792 TIMING: 47934500 CPU: 60621.6, 0.00894439/step Wall: 60621.6, 0.00894439/step, 5.13185 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47934500 1847.2479 10185.8758 6781.3318 87.0943 -67423.9099 -699.9798 0.0000 0.0000 21947.7283 -27274.6117 310.1544 -49222.3400 -27095.5789 310.8554 234.2324 263.4229 309925.7247 14.8450 15.2178 LDB: ============= START OF LOAD BALANCING ============== 60627.2 LDB: ============== END OF LOAD BALANCING =============== 60627.2 LDB: =============== DONE WITH MIGRATION ================ 60627.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60627.5 LDB: Largest compute 113 load 0.039505 is 13.1% of average load 0.300719 LDB: Average compute 0.011359 is 3.8% of average load 0.300719 LDB: TIME 60627.5 LOAD: AVG 0.300719 MAX 0.3257 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60627.5 LOAD: AVG 0.300719 MAX 0.3257 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60627.5 LOAD: AVG 0.300719 MAX 0.318246 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60627.5 LDB: =============== DONE WITH MIGRATION ================ 60627.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47935000 WRITING COORDINATES TO RESTART FILE AT STEP 47935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47935000 859.738 101.187 30.0015 101.187 239.921 -343.131 30.0015 -343.131 123.439 GPRESSURE: 47935000 745.894 67.6506 -276.846 -19.0979 446.982 -376.769 104.752 -259.58 107.402 PRESSAVG: 47935000 -21.7636 -41.4796 14.701 -41.4796 -48.8787 36.3842 14.701 36.3842 -15.4743 GPRESSAVG: 47935000 -21.6993 -41.5318 15.0445 -40.7795 -49.5572 36.5325 15.9477 36.499 -14.4179 TIMING: 47935000 CPU: 60626.1, 0.00898154/step Wall: 60626.1, 0.00898154/step, 5.15191 hours remaining, 3763.128906 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: 47935000 1854.2761 10275.2430 6867.0820 80.7848 -67542.0732 -522.7883 0.0000 0.0000 22062.5367 -26924.9390 311.7768 -48987.4757 -26748.2994 310.6786 407.6991 433.4262 311203.3290 -28.7056 -28.5581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47935000 PRESSURE: 47935500 339.834 -44.8692 -12.2684 -44.8692 29.3162 156.511 -12.2684 156.511 522.149 GPRESSURE: 47935500 394.881 -119.571 103.243 -57.5982 214.959 121.38 212.356 52.8208 355.401 PRESSAVG: 47935500 -23.901 10.324 31.4116 10.324 37.3917 -35.3341 31.4116 -35.3341 22.1985 GPRESSAVG: 47935500 -24.5017 10.6468 30.9511 9.05845 39.8965 -36.147 31.8365 -36.6979 23.8011 TIMING: 47935500 CPU: 60630.6, 0.00885705/step Wall: 60630.6, 0.00885705/step, 5.07927 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47935500 1871.8463 10391.6993 6818.1132 84.6964 -67606.6162 -544.0473 0.0000 0.0000 21934.7329 -27049.5754 309.9708 -48984.3083 -26866.4435 311.1685 297.0998 321.7473 312145.8643 11.8964 13.0653 PRESSURE: 47936000 566.712 28.7493 -238.505 28.7493 238.333 42.4006 -238.505 42.4006 83.1127 GPRESSURE: 47936000 618.064 -48.2378 -154.565 108.04 174.221 81.5506 -104.503 82.6268 158.801 PRESSAVG: 47936000 -37.205 -87.8435 -62.3287 -87.8435 8.09568 -3.0251 -62.3287 -3.0251 11.4489 GPRESSAVG: 47936000 -36.7358 -89.286 -63.21 -85.1766 9.33215 -4.00435 -60.8923 -0.420339 12.4121 TIMING: 47936000 CPU: 60635, 0.0089181/step Wall: 60635, 0.0089181/step, 5.11305 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47936000 1861.7459 10538.8350 6764.9427 77.8188 -67676.2632 -574.5700 0.0000 0.0000 21987.0448 -27020.4459 310.7100 -49007.4908 -26853.2754 311.5855 296.0525 317.0284 311539.1707 -5.8868 -4.9972 PRESSURE: 47936500 -96.825 249.419 72.8783 249.419 263.206 211.115 72.8783 211.115 1017.68 GPRESSURE: 47936500 49.7707 192.329 169.47 223.431 237.196 243.955 126.696 412.696 941.348 PRESSAVG: 47936500 -77.6227 3.40217 -4.87147 3.40217 97.5113 8.14441 -4.87147 8.14441 -15.5574 GPRESSAVG: 47936500 -75.5067 5.15622 -3.82185 2.06327 98.4345 7.17374 -4.37865 9.49122 -15.9231 TIMING: 47936500 CPU: 60639.5, 0.00887175/step Wall: 60639.5, 0.00887175/step, 5.08524 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47936500 1839.8075 10297.2503 6781.2935 83.9043 -67483.8017 -658.5105 0.0000 0.0000 21915.9072 -27224.1494 309.7048 -49140.0566 -27042.8344 311.1052 394.6869 409.4383 311314.5643 1.4438 2.3349 LDB: ============= START OF LOAD BALANCING ============== 60641.4 LDB: ============== END OF LOAD BALANCING =============== 60641.4 LDB: =============== DONE WITH MIGRATION ================ 60641.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60641.8 LDB: Largest compute 280 load 0.041236 is 13.7% of average load 0.300481 LDB: Average compute 0.011338 is 3.8% of average load 0.300481 LDB: TIME 60641.8 LOAD: AVG 0.300481 MAX 0.322954 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60641.8 LOAD: AVG 0.300481 MAX 0.322954 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60641.8 LOAD: AVG 0.300481 MAX 0.318316 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60641.8 LDB: =============== DONE WITH MIGRATION ================ 60641.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47937000 -67.9949 -246.628 36.7331 -246.628 -24.4266 257.732 36.7331 257.732 -19.6552 GPRESSURE: 47937000 -119.11 -380.965 71.0318 -157.709 31.7552 241.431 131.655 26.6136 -11.4712 PRESSAVG: 47937000 -91.6682 24.9951 9.80461 24.9951 106.98 40.8301 9.80461 40.8301 3.28428 GPRESSAVG: 47937000 -92.6657 25.6405 10.2412 23.6295 105.956 39.6224 11.3029 40.8198 4.21913 TIMING: 47937000 CPU: 60643.9, 0.00889059/step Wall: 60643.9, 0.00889059/step, 5.0948 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47937000 1813.8634 10363.8761 6784.6450 90.6294 -67772.9178 -554.3249 0.0000 0.0000 21978.4495 -27295.7793 310.5886 -49274.2289 -27128.0053 310.9469 -37.3589 -32.9420 311029.2591 6.1987 5.8364 PRESSURE: 47937500 -393.792 -96.4855 20.4374 -96.4855 -596.672 11.688 20.4374 11.688 95.8695 GPRESSURE: 47937500 -279.407 -153.053 272.179 82.4327 -574.468 73.9534 -59.7224 62.3709 73.074 PRESSAVG: 47937500 16.2362 49.4671 -28.8127 49.4671 33.6235 28.7579 -28.8127 28.7579 -0.985678 GPRESSAVG: 47937500 16.5167 48.189 -29.5145 48.1953 33.3956 30.2656 -30.2948 29.7609 -2.35777 TIMING: 47937500 CPU: 60648.3, 0.00883046/step Wall: 60648.3, 0.00883046/step, 5.05912 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47937500 1852.8107 10413.4430 6848.2803 80.6564 -67496.4819 -714.3709 0.0000 0.0000 21955.4832 -27060.1793 310.2640 -49015.6624 -26891.1413 310.7836 -298.1980 -260.2670 311171.1146 16.2913 15.8515 PRESSURE: 47938000 -32.4407 -344.57 103.353 -344.57 246.378 247.819 103.353 247.819 281.942 GPRESSURE: 47938000 43.6896 -551.523 131.432 -134.109 127.623 325.584 -109.847 249.995 341.399 PRESSAVG: 47938000 -1.60135 -38.6871 -27.1579 -38.6871 62.8989 -59.4007 -27.1579 -59.4007 10.2826 GPRESSAVG: 47938000 -1.23449 -37.9967 -26.3816 -38.3059 63.4072 -61.3689 -27.4769 -60.7193 10.1736 TIMING: 47938000 CPU: 60652.8, 0.0089316/step Wall: 60652.8, 0.0089316/step, 5.11582 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47938000 1879.0014 10534.1040 6766.9460 84.5080 -67649.4885 -721.1323 0.0000 0.0000 21992.4575 -27113.6040 310.7865 -49106.0614 -26946.2275 311.5752 165.2932 170.9038 310434.6203 23.8600 24.1155 LDB: ============= START OF LOAD BALANCING ============== 60655.6 LDB: ============== END OF LOAD BALANCING =============== 60655.6 LDB: =============== DONE WITH MIGRATION ================ 60655.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60656 LDB: Largest compute 280 load 0.039302 is 13.0% of average load 0.301338 LDB: Average compute 0.011323 is 3.8% of average load 0.301338 LDB: TIME 60656 LOAD: AVG 0.301338 MAX 0.319288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60656 LOAD: AVG 0.301338 MAX 0.319288 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60656 LOAD: AVG 0.301338 MAX 0.319288 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60656 LDB: =============== DONE WITH MIGRATION ================ 60656 Info: useSync: 1 useProxySync: 0 PRESSURE: 47938500 136.83 -43.0884 322.716 -43.0884 93.4655 -237.512 322.716 -237.512 216.697 GPRESSURE: 47938500 206.055 -132.214 168.529 -59.3518 165.402 -400.423 236.551 -3.41375 127.21 PRESSAVG: 47938500 -1.95666 29.025 14.5106 29.025 30.7573 1.66645 14.5106 1.66645 16.9307 GPRESSAVG: 47938500 -0.973662 29.1161 16.2053 27.7768 29.8845 1.87811 14.6311 0.722628 15.7445 TIMING: 47938500 CPU: 60657.3, 0.00895728/step Wall: 60657.3, 0.00895728/step, 5.12929 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47938500 1898.3482 10420.2345 6767.0954 77.6195 -67811.9104 -480.1425 0.0000 0.0000 21922.8411 -27205.9142 309.8027 -49128.7553 -27038.1768 311.0117 148.9974 166.2225 311410.9182 15.2438 14.8851 PRESSURE: 47939000 88.4953 555.586 176.28 555.586 246.717 -170.419 176.28 -170.419 54.9849 GPRESSURE: 47939000 202.073 401.274 34.5316 627.331 251.79 -82.4121 188.657 -44.0231 -30.9067 PRESSAVG: 47939000 -2.72904 -28.7419 15.056 -28.7419 -30.3964 33.661 15.056 33.661 -12.6146 GPRESSAVG: 47939000 -3.5593 -28.398 15.7924 -27.4912 -29.3476 33.8637 16.3737 34.6095 -12.8821 TIMING: 47939000 CPU: 60661.7, 0.00888255/step Wall: 60661.7, 0.00888255/step, 5.08526 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47939000 1870.0402 10381.1329 6852.8022 91.1520 -67775.8965 -478.5166 0.0000 0.0000 21908.4448 -27150.8410 309.5993 -49059.2858 -26981.2498 310.5346 130.0657 140.9852 310614.1533 -15.2467 -15.2630 PRESSURE: 47939500 -571.035 -44.5074 -150.729 -44.5074 -117.234 75.7493 -150.729 75.7493 112.716 GPRESSURE: 47939500 -525.087 -95.0954 -155.674 -63.7923 -82.816 -43.7709 -119.126 197.453 158.657 PRESSAVG: 47939500 -7.18468 37.8823 -5.6092 37.8823 -25.1533 -6.80214 -5.6092 -6.80214 -48.6762 GPRESSAVG: 47939500 -8.25792 35.0775 -8.03172 36.9628 -25.6102 -7.35761 -5.91084 -6.60231 -47.9695 TIMING: 47939500 CPU: 60666.2, 0.00890079/step Wall: 60666.2, 0.00890079/step, 5.09447 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47939500 1853.5548 10324.4258 6847.7803 77.4427 -67708.7722 -533.7806 0.0000 0.0000 21905.1723 -27234.1768 309.5531 -49139.3492 -27057.3802 309.3743 -191.8513 -149.7484 312107.8327 -27.0047 -27.2792 LDB: ============= START OF LOAD BALANCING ============== 60669.9 LDB: ============== END OF LOAD BALANCING =============== 60669.9 LDB: =============== DONE WITH MIGRATION ================ 60669.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60670.2 LDB: Largest compute 280 load 0.038470 is 12.9% of average load 0.298166 LDB: Average compute 0.011279 is 3.8% of average load 0.298166 LDB: TIME 60670.2 LOAD: AVG 0.298166 MAX 0.32557 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60670.2 LOAD: AVG 0.298166 MAX 0.32557 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60670.2 LOAD: AVG 0.298166 MAX 0.315683 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60670.2 LDB: =============== DONE WITH MIGRATION ================ 60670.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47940000 WRITING COORDINATES TO RESTART FILE AT STEP 47940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47940000 322.647 208.582 51.0328 208.582 9.19419 -91.8786 51.0328 -91.8786 23.1059 GPRESSURE: 47940000 361.868 333.844 191.29 213.73 69.1377 63.0233 94.1968 -294.218 -70.6489 PRESSAVG: 47940000 66.4941 13.1081 87.0576 13.1081 -42.6146 -30.6694 87.0576 -30.6694 20.2717 GPRESSAVG: 47940000 66.9044 13.4591 89.793 11.8815 -44.5603 -31.1433 87.0451 -30.3682 19.4805 TIMING: 47940000 CPU: 60670.6, 0.00891779/step Wall: 60670.6, 0.00891779/step, 5.10296 hours remaining, 3763.128906 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: 47940000 1896.1436 10332.5284 6844.9803 74.8828 -67745.3627 -564.8270 0.0000 0.0000 21987.1753 -27174.4792 310.7119 -49161.6545 -27011.2360 311.1402 118.3158 120.1191 311683.1219 14.7171 13.9415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47940000 PRESSURE: 47940500 38.0138 -16.0919 430.092 -16.0919 148.071 3.10799 430.092 3.10799 517.711 GPRESSURE: 47940500 67.1937 -53.2182 355.56 130.402 85.4031 213.813 305.174 -215.862 631.917 PRESSAVG: 47940500 58.6741 -83.3524 39.837 -83.3524 -34.5859 9.92745 39.837 9.92745 -20.0885 GPRESSAVG: 47940500 59.6308 -84.1765 39.716 -79.8716 -34.3553 10.074 43.201 8.20767 -19.122 TIMING: 47940500 CPU: 60675.1, 0.0088753/step Wall: 60675.1, 0.0088753/step, 5.07741 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47940500 1912.0916 10346.1664 6815.2672 88.4201 -67715.8545 -605.2465 0.0000 0.0000 21850.3259 -27308.8299 308.7780 -49159.1558 -27145.3317 309.4190 234.5987 261.5045 311048.9204 1.3332 2.0512 PRESSURE: 47941000 76.2375 274.304 133.45 274.304 -90.8042 261.851 133.45 261.851 -29.3894 GPRESSURE: 47941000 21.7054 110.645 288.09 434.021 26.6651 352.266 88.0239 210.39 -24.6595 PRESSAVG: 47941000 -35.3114 -24.3587 38.4819 -24.3587 57.882 -63.9865 38.4819 -63.9865 -2.24166 GPRESSAVG: 47941000 -34.7259 -22.8136 38.7001 -26.3672 60.125 -63.6826 38.0386 -64.4657 -1.78733 TIMING: 47941000 CPU: 60679.5, 0.00891813/step Wall: 60679.5, 0.00891813/step, 5.10067 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47941000 1878.6876 10381.7571 6856.2400 95.9126 -67991.1987 -645.5360 0.0000 0.0000 21995.3240 -27428.8134 310.8270 -49424.1374 -27255.1127 309.5764 -14.6520 7.9037 310691.0631 6.7763 7.8706 LDB: ============= START OF LOAD BALANCING ============== 60684.1 LDB: ============== END OF LOAD BALANCING =============== 60684.1 LDB: =============== DONE WITH MIGRATION ================ 60684.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60684.5 LDB: Largest compute 280 load 0.043463 is 14.5% of average load 0.299485 LDB: Average compute 0.011349 is 3.8% of average load 0.299485 LDB: TIME 60684.5 LOAD: AVG 0.299485 MAX 0.325466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60684.5 LOAD: AVG 0.299485 MAX 0.325466 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60684.5 LOAD: AVG 0.299485 MAX 0.317263 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60684.5 LDB: =============== DONE WITH MIGRATION ================ 60684.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47941500 71.264 142.426 132.174 142.426 574.322 241.865 132.174 241.865 530.387 GPRESSURE: 47941500 87.7629 105.984 -9.70696 240.742 582.871 84.8181 -101.71 214.135 543.551 PRESSAVG: 47941500 51.4154 -58.0081 -23.5945 -58.0081 26.4356 -23.0731 -23.5945 -23.0731 0.269997 GPRESSAVG: 47941500 51.7899 -59.3436 -26.3675 -55.8641 24.9712 -24.0824 -24.3608 -23.9895 -1.49133 TIMING: 47941500 CPU: 60684, 0.00895425/step Wall: 60684, 0.00895425/step, 5.12009 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47941500 1860.0975 10338.9692 6809.3833 78.9494 -67901.2321 -531.8418 0.0000 0.0000 22067.1394 -27278.5351 311.8419 -49345.6745 -27098.8425 308.6983 391.9910 404.7281 311346.6493 26.0403 25.0899 PRESSURE: 47942000 468.828 -229.353 -69.3552 -229.353 419.584 -73.0414 -69.3552 -73.0414 332.108 GPRESSURE: 47942000 407.646 -185.413 -50.901 -221.22 513.463 171.637 89.2482 -106.508 319.793 PRESSAVG: 47942000 20.5497 -23.8407 0.860323 -23.8407 -18.6452 -35.3633 0.860323 -35.3633 19.0734 GPRESSAVG: 47942000 19.5322 -23.8919 1.94115 -22.7742 -16.6246 -35.4034 1.42825 -36.3895 19.9117 TIMING: 47942000 CPU: 60688.4, 0.00886372/step Wall: 60688.4, 0.00886372/step, 5.06709 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47942000 1803.8269 10402.0417 6851.4827 90.0458 -67814.4683 -600.0141 0.0000 0.0000 21918.5373 -27348.5479 309.7419 -49267.0852 -27180.3980 310.6535 406.8398 413.6338 310622.2710 6.9926 7.6065 PRESSURE: 47942500 621.605 -23.4154 257.508 -23.4154 397.477 10.4623 257.508 10.4623 13.9492 GPRESSURE: 47942500 610.715 174.997 345.081 -96.7755 337.57 -185.661 -3.59557 83.5149 148.088 PRESSAVG: 47942500 24.0051 60.1579 -112.687 60.1579 -14.5885 -41.6705 -112.687 -41.6705 5.47432 GPRESSAVG: 47942500 24.8892 58.9559 -110.925 60.9554 -15.3591 -43.5124 -113.154 -39.1074 5.51435 TIMING: 47942500 CPU: 60692.9, 0.00887798/step Wall: 60692.9, 0.00887798/step, 5.07401 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47942500 1853.3717 10409.6032 6785.1804 84.2123 -68003.1886 -366.2107 0.0000 0.0000 21899.5040 -27337.5277 309.4729 -49237.0317 -27164.6036 309.7468 344.3437 365.4575 311421.5326 4.9636 5.0148 LDB: ============= START OF LOAD BALANCING ============== 60698.4 LDB: ============== END OF LOAD BALANCING =============== 60698.4 LDB: =============== DONE WITH MIGRATION ================ 60698.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60698.7 LDB: Largest compute 280 load 0.042717 is 14.2% of average load 0.300914 LDB: Average compute 0.011354 is 3.8% of average load 0.300914 LDB: TIME 60698.7 LOAD: AVG 0.300914 MAX 0.336164 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60698.7 LOAD: AVG 0.300914 MAX 0.336164 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60698.7 LOAD: AVG 0.300914 MAX 0.317664 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60698.7 LDB: =============== DONE WITH MIGRATION ================ 60698.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47943000 1073.14 120.468 238.218 120.468 615.02 -31.9561 238.218 -31.9561 -310.534 GPRESSURE: 47943000 856.512 270.022 275.312 147.485 682.647 -33.9811 72.3249 -256.862 -84.2745 PRESSAVG: 47943000 57.1611 7.45921 -25.5956 7.45921 -38.7504 -76.9669 -25.5956 -76.9669 -9.81442 GPRESSAVG: 47943000 54.3871 8.02959 -27.0631 6.19473 -37.9831 -76.0767 -25.1831 -78.5918 -9.4744 TIMING: 47943000 CPU: 60697.3, 0.00895852/step Wall: 60697.3, 0.00895852/step, 5.1188 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47943000 1875.8354 10412.5717 6837.5238 82.3799 -67874.4065 -409.9329 0.0000 0.0000 21977.9555 -27098.0731 310.5816 -49076.0286 -26921.1161 311.0805 459.2083 484.9615 310544.8359 2.8654 2.3099 PRESSURE: 47943500 854.975 -25.1988 350.949 -25.1988 362.339 350.744 350.949 350.744 170.744 GPRESSURE: 47943500 907.15 -94.7347 317.298 -6.63183 335.456 329.087 470.761 196.668 181.225 PRESSAVG: 47943500 3.96139 -3.80923 -36.8879 -3.80923 -26.3691 -13.5476 -36.8879 -13.5476 -24.1474 GPRESSAVG: 47943500 3.83125 -3.58605 -34.46 -2.88552 -25.926 -14.0744 -38.5923 -12.2497 -23.8949 TIMING: 47943500 CPU: 60701.8, 0.00884083/step Wall: 60701.8, 0.00884083/step, 5.05033 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47943500 1881.5625 10334.9198 6808.4539 75.6569 -67876.1554 -448.1749 0.0000 0.0000 22035.4838 -27188.2533 311.3945 -49223.7371 -27014.2079 310.6935 462.6858 474.6103 310867.6777 -15.5184 -15.3299 PRESSURE: 47944000 757.926 -380.421 -97.3674 -380.421 113.263 -165.038 -97.3674 -165.038 -639.944 GPRESSURE: 47944000 561.768 -400.436 -12.695 -74.2655 115.068 -100.116 -52.2106 -380.89 -438.078 PRESSAVG: 47944000 40.6579 27.6838 -43.3463 27.6838 -59.2838 8.07883 -43.3463 8.07883 25.8139 GPRESSAVG: 47944000 40.5813 30.3275 -43.2563 28.763 -60.2343 9.06959 -42.7221 5.13723 26.9061 TIMING: 47944000 CPU: 60706.2, 0.00889451/step Wall: 60706.2, 0.00889451/step, 5.07975 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47944000 1892.8056 10395.2619 6842.8366 91.8055 -67843.7491 -543.4197 0.0000 0.0000 21770.0167 -27394.4424 307.6431 -49164.4591 -27220.0836 309.7047 77.0814 79.5859 311395.0540 2.3960 2.4177 PRESSURE: 47944500 424.072 -349.724 -317.644 -349.724 -463.789 -325.932 -317.644 -325.932 -276.16 GPRESSURE: 47944500 373.535 -193.731 -347.085 -319.119 -435.936 -371.151 -294.448 -87.4702 -150.124 PRESSAVG: 47944500 -42.1033 135.91 -50.0328 135.91 -7.42663 -57.2115 -50.0328 -57.2115 9.86017 GPRESSAVG: 47944500 -41.9484 137.662 -50.5623 134.577 -9.67144 -57.533 -50.7417 -56.4667 8.42951 TIMING: 47944500 CPU: 60710.7, 0.00894598/step Wall: 60710.7, 0.00894598/step, 5.10791 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47944500 1885.8770 10272.6129 6802.9757 82.0127 -67965.6079 -441.0299 0.0000 0.0000 21857.5411 -27505.6184 308.8800 -49363.1595 -27341.9339 309.1359 -105.2923 -70.8416 311125.7798 -13.2232 -14.3968 LDB: ============= START OF LOAD BALANCING ============== 60712.6 LDB: ============== END OF LOAD BALANCING =============== 60712.6 LDB: =============== DONE WITH MIGRATION ================ 60712.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60713 LDB: Largest compute 2482 load 0.040148 is 13.4% of average load 0.299449 LDB: Average compute 0.011336 is 3.8% of average load 0.299449 LDB: TIME 60713 LOAD: AVG 0.299449 MAX 0.326143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60713 LOAD: AVG 0.299449 MAX 0.326143 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60713 LOAD: AVG 0.299449 MAX 0.317131 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60713 LDB: =============== DONE WITH MIGRATION ================ 60713 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47945000 WRITING COORDINATES TO RESTART FILE AT STEP 47945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47945000 -289.712 -15.6259 -286.509 -15.6259 351.841 301.638 -286.509 301.638 -321.268 GPRESSURE: 47945000 -194.493 -69.7587 -330.74 65.9418 374.074 176.966 -49.9323 268.959 -364.472 PRESSAVG: 47945000 67.3411 27.3169 -14.6719 27.3169 -117.209 27.4807 -14.6719 27.4807 -6.93901 GPRESSAVG: 47945000 66.0824 28.7353 -14.9885 26.4519 -120.119 27.6434 -14.0272 29.4093 -7.77216 TIMING: 47945000 CPU: 60715.1, 0.00893611/step Wall: 60715.1, 0.00893611/step, 5.10103 hours remaining, 3763.128906 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: 47945000 1900.8160 10474.8895 6838.0366 86.4173 -68115.5443 -417.3795 0.0000 0.0000 21875.1916 -27357.5727 309.1294 -49232.7643 -27188.2692 309.8457 -86.3797 -61.6305 310752.1676 -18.9356 -20.6030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47945000 PRESSURE: 47945500 -254.538 501.497 240.847 501.497 -259.247 194.482 240.847 194.482 -3.63075 GPRESSURE: 47945500 -303.91 321.31 17.9675 473.04 -222.732 147.566 207.425 52.1396 17.5228 PRESSAVG: 47945500 15.101 -26.999 -23.5818 -26.999 -52.6027 -27.7299 -23.5818 -27.7299 31.4871 GPRESSAVG: 47945500 15.4727 -27.5486 -24.2185 -25.938 -54.1329 -28.1943 -25.2438 -30.0694 32.9677 TIMING: 47945500 CPU: 60719.6, 0.00887835/step Wall: 60719.6, 0.00887834/step, 5.06682 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47945500 1849.5699 10362.5783 6808.2971 87.0961 -67655.6096 -766.0935 0.0000 0.0000 21980.3690 -27333.7926 310.6157 -49314.1616 -27151.1952 310.1021 -172.4720 -169.7062 311567.1861 -2.0048 -1.8975 PRESSURE: 47946000 -0.941547 -50.16 271.282 -50.16 -112.556 -59.0154 271.282 -59.0154 454.721 GPRESSURE: 47946000 23.3283 -131.874 280.101 -164.471 34.1356 -116.984 313.101 -200.642 374.595 PRESSAVG: 47946000 -66.5741 -17.844 -47.941 -17.844 71.0962 14.3964 -47.941 14.3964 40.4091 GPRESSAVG: 47946000 -65.9132 -16.7237 -49.2061 -16.2435 68.9146 14.7949 -49.0599 15.1774 41.7992 TIMING: 47946000 CPU: 60724, 0.00890743/step Wall: 60724, 0.00890743/step, 5.08218 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47946000 1834.1716 10351.1573 6815.3259 100.0967 -67950.6058 -529.3289 0.0000 0.0000 22144.3593 -27234.8238 312.9331 -49379.1831 -27045.7735 311.0062 113.7412 144.0197 309608.3745 14.9771 14.9336 LDB: ============= START OF LOAD BALANCING ============== 60726.9 LDB: ============== END OF LOAD BALANCING =============== 60726.9 LDB: =============== DONE WITH MIGRATION ================ 60726.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60727.2 LDB: Largest compute 280 load 0.038432 is 12.8% of average load 0.299343 LDB: Average compute 0.011353 is 3.8% of average load 0.299343 LDB: TIME 60727.2 LOAD: AVG 0.299343 MAX 0.325483 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60727.2 LOAD: AVG 0.299343 MAX 0.325483 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60727.2 LOAD: AVG 0.299343 MAX 0.315792 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60727.2 LDB: =============== DONE WITH MIGRATION ================ 60727.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47946500 -617.598 131.975 -105.862 131.975 -629.311 303.607 -105.862 303.607 94.9175 GPRESSURE: 47946500 -460.25 36.9914 -241.341 207.596 -639.054 98.4019 43.4085 146.44 -3.1874 PRESSAVG: 47946500 -12.2023 9.19359 -20.2869 9.19359 6.29457 49.7381 -20.2869 49.7381 -5.46699 GPRESSAVG: 47946500 -11.3653 11.3544 -20.8536 11.4192 7.54208 50.0048 -21.3145 51.0726 -5.99526 TIMING: 47946500 CPU: 60728.5, 0.00894309/step Wall: 60728.5, 0.00894309/step, 5.10129 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47946500 1861.4299 10407.1873 6803.6410 95.0256 -67645.4764 -590.5724 0.0000 0.0000 21970.0177 -27098.7473 310.4694 -49068.7649 -26927.0199 310.9989 -383.9971 -367.4971 312581.2703 -3.7916 -3.2728 PRESSURE: 47947000 801.026 -244.151 169.771 -244.151 404.985 34.7003 169.771 34.7003 846.209 GPRESSURE: 47947000 674.361 -284.879 97.0753 -64.2881 595.076 28.0069 199.558 157.555 839.078 PRESSAVG: 47947000 40.6094 -10.5005 -54.6072 -10.5005 -12.0876 -18.8906 -54.6072 -18.8906 -3.36629 GPRESSAVG: 47947000 39.6613 -9.82848 -55.5951 -9.61606 -11.0235 -17.6948 -54.7393 -17.1328 -1.65937 TIMING: 47947000 CPU: 60732.9, 0.00885946/step Wall: 60732.9, 0.00885946/step, 5.05235 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47947000 1852.4255 10272.5433 6828.6951 92.4963 -67500.9328 -536.3465 0.0000 0.0000 21954.5330 -27036.5862 310.2506 -48991.1191 -26864.3601 311.6972 684.0732 702.8383 311967.0653 8.3852 8.9928 PRESSURE: 47947500 -308.979 718.366 -213.296 718.366 -646.429 -323.431 -213.296 -323.431 -129.718 GPRESSURE: 47947500 -335.53 674.045 -208.339 584.928 -600.038 -158.095 -173.677 -429.293 -44.6053 PRESSAVG: 47947500 2.7851 -11.9113 19.5223 -11.9113 -41.3199 67.1359 19.5223 67.1359 8.40768 GPRESSAVG: 47947500 3.24362 -9.87227 18.4089 -13.3027 -41.9982 66.9681 17.8182 62.397 10.4951 TIMING: 47947500 CPU: 60737.4, 0.00886884/step Wall: 60737.4, 0.00886884/step, 5.05647 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47947500 1894.9423 10436.0780 6852.4195 83.6233 -67611.3212 -720.4441 0.0000 0.0000 22006.8500 -27057.8523 310.9899 -49064.7023 -26889.5175 310.9849 -361.7086 -326.7247 312715.5528 -10.0424 -9.4198 LDB: ============= START OF LOAD BALANCING ============== 60741.1 LDB: ============== END OF LOAD BALANCING =============== 60741.1 LDB: =============== DONE WITH MIGRATION ================ 60741.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60741.5 LDB: Largest compute 280 load 0.038465 is 12.8% of average load 0.300192 LDB: Average compute 0.011387 is 3.8% of average load 0.300192 LDB: TIME 60741.5 LOAD: AVG 0.300192 MAX 0.324251 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60741.5 LOAD: AVG 0.300192 MAX 0.324251 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60741.5 LOAD: AVG 0.300192 MAX 0.31789 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60741.5 LDB: =============== DONE WITH MIGRATION ================ 60741.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47948000 259.125 -432.663 -427.084 -432.663 330.147 14.8444 -427.084 14.8444 233.034 GPRESSURE: 47948000 293.267 -397.614 -272.531 -579.872 399.295 -71.2153 -574.261 15.7863 193.066 PRESSAVG: 47948000 111.701 -39.2473 -49.5612 -39.2473 -93.1904 77.7376 -49.5612 77.7376 -15.397 GPRESSAVG: 47948000 111.65 -39.2363 -48.1788 -38.5735 -90.8119 78.5895 -48.7698 78.6681 -15.2675 TIMING: 47948000 CPU: 60741.8, 0.00892404/step Wall: 60741.8, 0.00892404/step, 5.0867 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47948000 1818.6714 10394.7514 6852.1402 93.7267 -67858.4543 -445.4565 0.0000 0.0000 22195.8564 -26948.7647 313.6609 -49144.6212 -26779.2535 312.3375 274.1017 295.2096 311011.5352 1.0377 1.8570 PRESSURE: 47948500 -71.7503 -281.302 -164.76 -281.302 -213.137 -227.029 -164.76 -227.029 -486.021 GPRESSURE: 47948500 -8.81036 -145.566 -157.764 -277.545 -186.296 -202.902 -315.963 -64.2131 -482.463 PRESSAVG: 47948500 22.1977 -35.7531 -19.5221 -35.7531 -34.1643 -3.26954 -19.5221 -3.26954 19.691 GPRESSAVG: 47948500 20.6125 -34.585 -18.4159 -35.451 -32.696 -4.78713 -18.5332 -2.20215 18.8369 TIMING: 47948500 CPU: 60746.3, 0.00892618/step Wall: 60746.3, 0.00892618/step, 5.08668 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47948500 1875.3813 10377.6485 6828.4510 83.9783 -67715.7219 -625.1967 0.0000 0.0000 21959.8223 -27215.6371 310.3253 -49175.4594 -27035.8776 310.8391 -256.9692 -225.8565 311945.3362 2.5748 2.2511 PRESSURE: 47949000 65.3994 47.9881 -24.4387 47.9881 517.99 539.43 -24.4387 539.43 389.308 GPRESSURE: 47949000 94.0439 173.279 13.6329 200.281 415.035 380.204 -140.852 548.99 502.628 PRESSAVG: 47949000 -51.765 -18.5376 -17.3575 -18.5376 36.6043 78.195 -17.3575 78.195 -3.00392 GPRESSAVG: 47949000 -52.3959 -20.5012 -17.8113 -17.7583 38.2114 78.1226 -19.1854 76.2268 -3.18569 TIMING: 47949000 CPU: 60750.8, 0.00895828/step Wall: 60750.8, 0.00895828/step, 5.10373 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47949000 1836.8895 10269.1307 6831.3990 91.8725 -68171.0865 -303.0064 0.0000 0.0000 21984.1643 -27460.6368 310.6693 -49444.8012 -27286.2032 309.3144 324.2325 337.2356 310734.2308 -6.0549 -5.7901 LDB: ============= START OF LOAD BALANCING ============== 60755.4 LDB: ============== END OF LOAD BALANCING =============== 60755.4 LDB: =============== DONE WITH MIGRATION ================ 60755.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60755.8 LDB: Largest compute 280 load 0.040309 is 13.5% of average load 0.298254 LDB: Average compute 0.011329 is 3.8% of average load 0.298254 LDB: TIME 60755.8 LOAD: AVG 0.298254 MAX 0.323607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60755.8 LOAD: AVG 0.298254 MAX 0.323607 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60755.8 LOAD: AVG 0.298254 MAX 0.316049 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60755.8 LDB: =============== DONE WITH MIGRATION ================ 60755.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47949500 -472.563 34.6128 -107.752 34.6128 -470.126 -127.212 -107.752 -127.212 -116.548 GPRESSURE: 47949500 -350.199 -136.733 -36.9806 -26.5187 -419.861 -242.067 -145.322 4.58323 -101.437 PRESSAVG: 47949500 7.76913 -5.59389 -6.64551 -5.59389 -56.9324 -44.1253 -6.64551 -44.1253 -5.5803 GPRESSAVG: 47949500 7.00974 -4.32954 -8.55048 -5.3277 -56.258 -43.334 -5.19215 -42.9921 -4.3509 TIMING: 47949500 CPU: 60755.3, 0.00897653/step Wall: 60755.3, 0.00897653/step, 5.11288 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47949500 1868.3908 10437.4840 6752.5405 84.7784 -67832.5980 -648.6273 0.0000 0.0000 21849.2103 -27488.8212 308.7622 -49338.0315 -27326.6033 308.4148 -353.0793 -290.4990 311812.3891 -18.2478 -17.8664 WRITING COORDINATES TO DCD FILE AT STEP 47950000 WRITING COORDINATES TO RESTART FILE AT STEP 47950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47950000 -280.241 62.7968 -120.204 62.7968 99.441 287.049 -120.204 287.049 44.0211 GPRESSURE: 47950000 -221.5 75.386 -97.7922 -12.8068 81.5422 336.119 -126.234 266.913 -12.9704 PRESSAVG: 47950000 -45.9094 -11.701 -30.3804 -11.701 -4.70407 -33.8806 -30.3804 -33.8806 40.4825 GPRESSAVG: 47950000 -46.8083 -14.4774 -29.0951 -9.81347 -3.66132 -34.792 -29.6132 -34.5772 40.0193 TIMING: 47950000 CPU: 60759.7, 0.00888458/step Wall: 60759.7, 0.00888458/step, 5.05927 hours remaining, 3763.128906 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: 47950000 1858.0047 10383.4443 6790.1042 76.8551 -67791.6915 -510.5845 0.0000 0.0000 21906.1493 -27287.7185 309.5669 -49193.8678 -27124.8223 310.0748 -45.5930 -50.9761 311199.5140 -3.3770 -3.4834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47950000 PRESSURE: 47950500 608.297 -52.4539 -339.401 -52.4539 -239.437 -143.807 -339.401 -143.807 -116.915 GPRESSURE: 47950500 519.722 -184.865 -344.458 20.1355 -111.131 -98.8843 -322.952 -67.1515 -55.0754 PRESSAVG: 47950500 -52.0055 39.0757 -42.509 39.0757 19.0012 11.6643 -42.509 11.6643 19.9772 GPRESSAVG: 47950500 -52.3328 37.8817 -43.3411 40.3415 18.6408 9.85968 -41.1959 11.5827 20.4907 TIMING: 47950500 CPU: 60764.2, 0.00891114/step Wall: 60764.2, 0.00891114/step, 5.07316 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47950500 1855.5629 10342.1392 6781.8021 83.0432 -67829.9291 -693.5722 0.0000 0.0000 21926.8828 -27534.0712 309.8599 -49460.9540 -27359.4849 309.5751 83.9817 117.8385 310609.2657 -4.3424 -4.4004 LDB: ============= START OF LOAD BALANCING ============== 60769.6 LDB: ============== END OF LOAD BALANCING =============== 60769.6 LDB: =============== DONE WITH MIGRATION ================ 60769.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60770 LDB: Largest compute 280 load 0.040355 is 13.4% of average load 0.300121 LDB: Average compute 0.011379 is 3.8% of average load 0.300121 LDB: TIME 60770 LOAD: AVG 0.300121 MAX 0.323142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60770 LOAD: AVG 0.300121 MAX 0.323142 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60770 LOAD: AVG 0.300121 MAX 0.318073 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60770 LDB: =============== DONE WITH MIGRATION ================ 60770 Info: useSync: 1 useProxySync: 0 PRESSURE: 47951000 397.339 -98.9152 52.8728 -98.9152 -63.5032 123.614 52.8728 123.614 125.377 GPRESSURE: 47951000 413.347 -31.0406 37.2465 -57.2995 -43.6576 -6.16375 331.074 105.313 135.027 PRESSAVG: 47951000 69.4727 53.2839 3.73784 53.2839 -14.8269 -3.27375 3.73784 -3.27375 12.4719 GPRESSAVG: 47951000 69.8988 55.5855 4.69732 52.4974 -16.1289 -2.03392 5.67195 -4.79922 12.0516 TIMING: 47951000 CPU: 60768.6, 0.00887254/step Wall: 60768.6, 0.00887255/step, 5.04996 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47951000 1859.4104 10299.2625 6825.7018 89.8273 -67680.7672 -621.2999 0.0000 0.0000 22055.0427 -27172.8225 311.6709 -49227.8651 -26994.6222 310.5291 153.0709 168.2388 310834.9023 22.3726 21.9405 PRESSURE: 47951500 -419.295 273.012 -24.9407 273.012 166.7 -258.864 -24.9407 -258.864 110.927 GPRESSURE: 47951500 -307.104 200.575 5.59493 327.871 218.474 -143.747 -64.9975 -129.555 45.8328 PRESSAVG: 47951500 -69.4888 23.652 20.4548 23.652 48.4791 -18.2684 20.4548 -18.2684 6.4721 GPRESSAVG: 47951500 -67.0837 24.3336 22.1688 23.7625 49.196 -19.187 21.4361 -16.1218 6.8221 TIMING: 47951500 CPU: 60773, 0.00881946/step Wall: 60773, 0.00881946/step, 5.01852 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47951500 1843.6961 10320.1842 6813.3542 80.4448 -67689.6832 -644.9889 0.0000 0.0000 21941.9296 -27335.0631 310.0725 -49276.9927 -27162.5459 310.4911 -47.2227 -14.2659 311458.2437 -4.8459 -3.6885 PRESSURE: 47952000 249.828 -153.817 37.1492 -153.817 224.17 -402.563 37.1492 -402.563 758.619 GPRESSURE: 47952000 424.733 -169.736 261.502 -221.36 300.167 -260.919 43.5747 -350.952 597.022 PRESSAVG: 47952000 13.0532 40.7603 -24.4876 40.7603 1.46263 -34.757 -24.4876 -34.757 -14.9234 GPRESSAVG: 47952000 11.8947 41.4366 -24.1678 38.4018 1.99994 -33.1833 -23.1254 -36.0669 -12.8677 TIMING: 47952000 CPU: 60777.4, 0.00880081/step Wall: 60777.4, 0.00880081/step, 5.00668 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47952000 1884.1814 10355.1058 6858.9933 86.2038 -67671.5213 -622.8412 0.0000 0.0000 21864.6288 -27245.2494 308.9801 -49109.8783 -27077.0590 311.0870 410.8724 440.6408 310333.7444 -0.1359 0.3423 PRESSURE: 47952500 -429.061 -50.9393 196.676 -50.9393 -164.038 -276.357 196.676 -276.357 84.3196 GPRESSURE: 47952500 -384.172 -52.7702 125.784 -233.675 -48.0414 -200.765 259.119 -253.125 -9.66019 PRESSAVG: 47952500 -23.7113 44.0297 38.0765 44.0297 -49.2348 -24.571 38.0765 -24.571 -6.21077 GPRESSAVG: 47952500 -25.6027 44.2029 37.3309 44.7925 -49.0337 -24.4741 38.9763 -24.2624 -5.59028 TIMING: 47952500 CPU: 60781.8, 0.00881854/step Wall: 60781.8, 0.00881853/step, 5.01554 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47952500 1911.1691 10347.1521 6804.4448 91.2693 -67786.3196 -733.7121 0.0000 0.0000 22101.7139 -27264.2824 312.3305 -49365.9963 -27098.7211 310.8026 -169.5930 -147.2912 311773.7782 -26.3856 -26.7422 LDB: ============= START OF LOAD BALANCING ============== 60783.8 LDB: ============== END OF LOAD BALANCING =============== 60783.8 LDB: =============== DONE WITH MIGRATION ================ 60783.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60784.1 LDB: Largest compute 85 load 0.039266 is 13.1% of average load 0.299101 LDB: Average compute 0.011343 is 3.8% of average load 0.299101 LDB: TIME 60784.1 LOAD: AVG 0.299101 MAX 0.326452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60784.1 LOAD: AVG 0.299101 MAX 0.326452 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60784.1 LOAD: AVG 0.299101 MAX 0.316908 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60784.1 LDB: =============== DONE WITH MIGRATION ================ 60784.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47953000 -180.209 54.2762 331.8 54.2762 -206.416 -169.786 331.8 -169.786 43.4878 GPRESSURE: 47953000 13.3395 127.188 247.377 194.737 -264.832 -228.029 281.97 -73.3315 -35.2642 PRESSAVG: 47953000 -36.2762 -12.0622 9.28234 -12.0622 -0.312865 42.9323 9.28234 42.9323 18.9025 GPRESSAVG: 47953000 -34.9713 -11.355 6.83805 -12.4797 0.259607 43.0924 8.49234 43.6182 19.5062 TIMING: 47953000 CPU: 60786.3, 0.00888523/step Wall: 60786.3, 0.00888523/step, 5.05224 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47953000 1871.6456 10415.5746 6794.6515 86.8518 -67773.3380 -608.6911 0.0000 0.0000 22003.4651 -27209.8406 310.9421 -49213.3057 -27047.4859 310.4364 -114.3792 -95.5855 310092.1709 -5.8955 -5.0685 PRESSURE: 47953500 -84.9396 37.7453 269.82 37.7453 117.451 -517.197 269.82 -517.197 82.9521 GPRESSURE: 47953500 -89.7487 -32.2818 180.576 66.4173 311.897 -335.214 305.242 -526.891 14.3059 PRESSAVG: 47953500 34.656 -17.6723 -19.7753 -17.6723 -31.9654 -34.3622 -19.7753 -34.3622 -7.55803 GPRESSAVG: 47953500 35.2026 -16.9543 -20.6314 -19.1766 -33.8504 -33.012 -22.1426 -35.239 -8.64073 TIMING: 47953500 CPU: 60790.7, 0.00883778/step Wall: 60790.7, 0.00883778/step, 5.02403 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47953500 1926.0718 10328.2332 6867.6177 89.9282 -68040.0544 -500.4973 0.0000 0.0000 22065.2595 -27263.4412 311.8153 -49328.7007 -27089.0466 310.7461 38.4878 78.8180 310070.1789 -1.6225 -2.4295 PRESSURE: 47954000 358.722 73.9584 -117.143 73.9584 718.468 -237.963 -117.143 -237.963 185.23 GPRESSURE: 47954000 344.05 88.3504 -86.0905 254.976 800.5 -130.174 -13.7942 -176.606 254.877 PRESSAVG: 47954000 -68.4505 -57.4708 39.0231 -57.4708 54.5943 -6.12469 39.0231 -6.12469 63.0662 GPRESSAVG: 47954000 -69.2738 -58.6108 41.1941 -56.8024 54.9976 -7.026 37.7701 -5.25121 63.5963 TIMING: 47954000 CPU: 60795.1, 0.00880344/step Wall: 60795.1, 0.00880344/step, 5.00329 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47954000 1894.9105 10303.0113 6880.9528 89.5431 -68025.3318 -483.8293 0.0000 0.0000 21739.1374 -27601.6061 307.2067 -49340.7435 -27428.8346 310.0845 420.8067 466.4757 310507.6012 16.4033 16.4400 LDB: ============= START OF LOAD BALANCING ============== 60797.9 LDB: ============== END OF LOAD BALANCING =============== 60797.9 LDB: =============== DONE WITH MIGRATION ================ 60797.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60798.3 LDB: Largest compute 280 load 0.044843 is 14.9% of average load 0.301410 LDB: Average compute 0.011399 is 3.8% of average load 0.301410 LDB: TIME 60798.3 LOAD: AVG 0.30141 MAX 0.321862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60798.3 LOAD: AVG 0.30141 MAX 0.321862 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60798.3 LOAD: AVG 0.30141 MAX 0.319305 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60798.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60798.3 PRESSURE: 47954500 -574.616 -81.7224 80.8205 -81.7224 255.726 347.897 80.8205 347.897 354.528 GPRESSURE: 47954500 -494.003 93.928 109.823 -23.907 308.46 295.406 19.569 427.019 267.25 PRESSAVG: 47954500 28.8123 -28.568 42.4573 -28.568 -61.4891 21.3821 42.4573 21.3821 18.0039 GPRESSAVG: 47954500 27.3124 -28.6534 42.6352 -29.9151 -60.2747 20.4282 43.7987 20.5913 18.7587 TIMING: 47954500 CPU: 60799.5, 0.00889924/step Wall: 60799.5, 0.00889924/step, 5.0565 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47954500 1887.5440 10226.2326 6828.8285 88.3399 -67935.9906 -570.4018 0.0000 0.0000 21831.2599 -27644.1874 308.5086 -49475.4473 -27473.7428 308.1356 11.8791 27.2358 309976.6194 -4.8910 -4.7345 WRITING COORDINATES TO DCD FILE AT STEP 47955000 WRITING COORDINATES TO RESTART FILE AT STEP 47955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47955000 -545.596 -3.3456 135.213 -3.3456 127.694 -246.717 135.213 -246.717 169.861 GPRESSURE: 47955000 -438.373 -51.9598 202.655 -99.4944 198.262 -235.739 9.45137 -154.844 85.5333 PRESSAVG: 47955000 -21.2493 -7.99455 41.2388 -7.99455 -21.0352 76.5853 41.2388 76.5853 5.76009 GPRESSAVG: 47955000 -18.9716 -7.52849 41.2815 -9.44271 -21.1254 77.4715 40.5134 77.3362 6.12021 TIMING: 47955000 CPU: 60804, 0.00893793/step Wall: 60804, 0.00893793/step, 5.07724 hours remaining, 3763.128906 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: 47955000 1827.4790 10209.2462 6833.8203 91.0700 -67668.9196 -703.6201 0.0000 0.0000 22033.6563 -27377.2678 311.3687 -49410.9241 -27202.8839 309.3205 -82.6804 -51.5258 311608.4678 -12.1748 -11.3256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47955000 PRESSURE: 47955500 391.808 -54.3648 -27.9078 -54.3648 -17.66 -95.4757 -27.9078 -95.4757 830.779 GPRESSURE: 47955500 441.519 -58.7034 -124.732 -434.065 -0.924904 21.2448 164.812 -43.997 786.766 PRESSAVG: 47955500 1.3909 -17.1054 43.4704 -17.1054 -13.8348 31.7739 43.4704 31.7739 38.788 GPRESSAVG: 47955500 0.0500727 -17.3391 45.3064 -17.5598 -11.2894 31.4097 44.2207 32.28 39.5176 TIMING: 47955500 CPU: 60808.4, 0.00886015/step Wall: 60808.4, 0.00886015/step, 5.03183 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47955500 1872.6099 10341.4224 6839.6959 79.5983 -67736.4734 -592.7923 0.0000 0.0000 21921.0179 -27274.9214 309.7770 -49195.9393 -27100.3613 310.2074 401.6422 409.1200 310823.0026 8.7814 9.4261 LDB: ============= START OF LOAD BALANCING ============== 60812.2 LDB: ============== END OF LOAD BALANCING =============== 60812.2 LDB: =============== DONE WITH MIGRATION ================ 60812.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60812.5 LDB: Largest compute 280 load 0.039338 is 13.1% of average load 0.300184 LDB: Average compute 0.011375 is 3.8% of average load 0.300184 LDB: TIME 60812.5 LOAD: AVG 0.300184 MAX 0.332826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60812.5 LOAD: AVG 0.300184 MAX 0.332826 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60812.5 LOAD: AVG 0.300184 MAX 0.317456 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60812.5 LDB: =============== DONE WITH MIGRATION ================ 60812.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47956000 -101.208 134.989 171.279 134.989 129.577 59.6929 171.279 59.6929 -237.323 GPRESSURE: 47956000 -179.614 241.986 107.307 102.629 187.086 32.7494 193.043 -44.6931 -218.63 PRESSAVG: 47956000 -9.8599 -69.814 -5.20164 -69.814 -26.7194 0.000344869 -5.20164 0.000344904 22.8999 GPRESSAVG: 47956000 -10.4578 -68.6928 -5.5417 -67.7562 -26.8574 0.499693 -3.60716 2.58028 22.2978 TIMING: 47956000 CPU: 60812.9, 0.00890539/step Wall: 60812.9, 0.00890539/step, 5.05628 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47956000 1875.1791 10455.4419 6875.4872 88.9895 -67573.5998 -631.8856 0.0000 0.0000 21756.2278 -27154.1600 307.4482 -48910.3877 -26982.8559 309.7451 -69.6514 -70.3862 311374.9087 -4.5598 -5.0058 PRESSURE: 47956500 176.104 262.321 519.027 262.321 -484.332 129.223 519.027 129.223 115.264 GPRESSURE: 47956500 259.572 355.156 655.931 270.759 -461.276 109.765 394.262 200.105 83.1145 PRESSAVG: 47956500 41.494 -10.823 36.9912 -10.823 -35.888 0.778545 36.9912 0.778545 15.1063 GPRESSAVG: 47956500 41.3392 -12.7167 37.5198 -11.6539 -36.6773 1.17484 37.2562 3.06045 17.0252 TIMING: 47956500 CPU: 60817.3, 0.00882847/step Wall: 60817.3, 0.00882846/step, 5.01138 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47956500 1854.9188 10413.0762 6847.3827 77.7701 -67889.1763 -638.5398 0.0000 0.0000 22087.3136 -27247.2547 312.1270 -49334.5683 -27073.8386 310.6873 -64.3210 -39.5298 310445.6115 6.9041 7.2290 PRESSURE: 47957000 251.931 77.9885 -12.2292 77.9885 -398.141 202.471 -12.2292 202.471 -95.8322 GPRESSURE: 47957000 94.2153 61.1517 46.8852 8.84385 -94.4495 197.11 -160.403 147.953 -201.743 PRESSAVG: 47957000 28.0843 -23.6331 54.781 -23.6331 -13.2705 -7.87429 54.781 -7.87429 37.7419 GPRESSAVG: 47957000 28.9336 -22.0255 54.4228 -22.7441 -11.7279 -10.7825 54.1852 -8.23754 35.8447 TIMING: 47957000 CPU: 60821.7, 0.00881409/step Wall: 60821.7, 0.00881409/step, 5.00199 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47957000 1860.0108 10359.2331 6860.8818 83.4580 -67592.9105 -613.6704 0.0000 0.0000 21864.5244 -27178.4727 308.9786 -49042.9971 -27008.3349 311.0626 -80.6807 -67.3257 310663.8928 17.5186 17.6834 LDB: ============= START OF LOAD BALANCING ============== 60826.3 LDB: ============== END OF LOAD BALANCING =============== 60826.3 LDB: =============== DONE WITH MIGRATION ================ 60826.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60826.6 LDB: Largest compute 122 load 0.040111 is 13.4% of average load 0.299316 LDB: Average compute 0.011368 is 3.8% of average load 0.299316 LDB: TIME 60826.7 LOAD: AVG 0.299316 MAX 0.322559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60826.7 LOAD: AVG 0.299316 MAX 0.322559 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60826.7 LOAD: AVG 0.299316 MAX 0.316681 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60826.7 LDB: =============== DONE WITH MIGRATION ================ 60826.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47957500 -381.68 -231.639 -217.993 -231.639 -323.785 126.922 -217.993 126.922 -253.418 GPRESSURE: 47957500 -254.829 -204.452 -252.251 55.4567 -308.328 269.694 -267.449 59.1152 -288.877 PRESSAVG: 47957500 17.5075 9.31769 -41.8932 9.31769 -6.9134 -15.2105 -41.8932 -15.2105 -11.8822 GPRESSAVG: 47957500 17.468 11.2596 -42.623 10.8321 -4.94469 -14.4033 -40.7289 -17.8847 -10.7452 TIMING: 47957500 CPU: 60826.1, 0.00881974/step Wall: 60826.1, 0.00881974/step, 5.00398 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47957500 1863.0172 10344.1806 6808.3863 82.9665 -67702.7938 -732.1420 0.0000 0.0000 22091.5636 -27244.8216 312.1870 -49336.3852 -27072.4951 311.5994 -319.6276 -284.0110 310911.7736 -0.4294 0.5927 PRESSURE: 47958000 -346.282 -2.25501 226.611 -2.25501 -319.188 226.231 226.611 226.231 -148.155 GPRESSURE: 47958000 -301.57 -131.545 205.419 252.777 -307.18 342.188 171.603 187.735 -150.189 PRESSAVG: 47958000 37.1367 -44.8805 -42.3562 -44.8805 -53.518 27.5456 -42.3562 27.5456 28.7494 GPRESSAVG: 47958000 38.9962 -47.3259 -43.6797 -44.8318 -53.6694 27.8774 -40.7092 27.5726 28.3535 TIMING: 47958000 CPU: 60830.5, 0.00881468/step Wall: 60830.5, 0.00881468/step, 4.99988 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47958000 1872.6273 10317.2599 6796.7713 80.9247 -67450.4221 -752.3725 0.0000 0.0000 21998.2202 -27136.9913 310.8680 -49135.2115 -26963.9836 311.0431 -271.2082 -252.9795 311946.5366 4.1227 4.5601 PRESSURE: 47958500 -162.866 -247.406 403.224 -247.406 -351.357 0.00557188 403.224 0.00557195 309.638 GPRESSURE: 47958500 18.5225 -76.894 450.806 -303.59 -261.071 45.7676 412.458 16.2369 113.433 PRESSAVG: 47958500 96.9254 -19.5489 2.94563 -19.5489 -138.868 -2.0231 2.94563 -2.0231 -0.327386 GPRESSAVG: 47958500 98.5613 -16.7894 2.95158 -20.784 -140.934 -1.52656 2.48356 -3.02463 0.216551 TIMING: 47958500 CPU: 60834.9, 0.00883186/step Wall: 60834.9, 0.00883186/step, 5.0084 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47958500 1856.9490 10318.1875 6826.9600 79.4031 -68118.1051 -481.5096 0.0000 0.0000 22106.3876 -27411.7275 312.3965 -49518.1151 -27232.3757 310.1219 -68.1952 -43.0386 309710.1568 -14.0899 -14.0521 LDB: ============= START OF LOAD BALANCING ============== 60840.4 LDB: ============== END OF LOAD BALANCING =============== 60840.4 LDB: =============== DONE WITH MIGRATION ================ 60840.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60840.7 LDB: Largest compute 83 load 0.039128 is 13.1% of average load 0.299045 LDB: Average compute 0.011344 is 3.8% of average load 0.299045 LDB: TIME 60840.7 LOAD: AVG 0.299045 MAX 0.326006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60840.7 LOAD: AVG 0.299045 MAX 0.326006 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60840.8 LOAD: AVG 0.299045 MAX 0.316694 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60840.8 LDB: =============== DONE WITH MIGRATION ================ 60840.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47959000 259.446 -158.475 -155.788 -158.475 354.809 -424.354 -155.788 -424.354 -803.033 GPRESSURE: 47959000 274.601 -133.667 -281.892 -58.8851 201.122 -536.417 -7.48567 -332.522 -619.905 PRESSAVG: 47959000 77.6911 -67.3602 27.6143 -67.3602 -60.0332 -70.34 27.6143 -70.34 0.789571 GPRESSAVG: 47959000 76.5228 -67.8236 27.152 -66.1331 -58.1713 -69.0814 28.3149 -68.1257 1.14134 TIMING: 47959000 CPU: 60839.3, 0.0088121/step Wall: 60839.3, 0.0088121/step, 4.99597 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47959000 1838.8772 10561.8260 6797.6706 88.1006 -67738.5011 -605.0352 0.0000 0.0000 22002.5231 -27054.5387 310.9288 -49057.0618 -26889.1563 311.1168 -62.9263 -48.0606 310852.1750 6.1492 6.4976 PRESSURE: 47959500 -18.6205 135.421 -78.7831 135.421 -531.024 -56.7716 -78.7831 -56.7716 -612.679 GPRESSURE: 47959500 1.90631 202.324 -29.0832 26.7061 -502.137 -326.13 -400.575 -23.8213 -617.556 PRESSAVG: 47959500 -29.3964 -27.497 -17.3087 -27.497 2.35473 -82.5126 -17.3087 -82.5126 10.1108 GPRESSAVG: 47959500 -27.1311 -28.2935 -16.9221 -26.8776 1.61732 -84.1093 -19.0132 -81.6289 10.6289 TIMING: 47959500 CPU: 60843.8, 0.0088481/step Wall: 60843.8, 0.0088481/step, 5.01515 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47959500 1876.7337 10433.3734 6843.5002 82.3110 -67650.4762 -738.6022 0.0000 0.0000 21803.8821 -27349.2780 308.1217 -49153.1601 -27176.1945 311.2940 -387.4411 -372.5955 311738.3085 -5.6436 -4.9616 WRITING COORDINATES TO DCD FILE AT STEP 47960000 WRITING COORDINATES TO RESTART FILE AT STEP 47960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47960000 90.7269 101.554 191.943 101.554 273.218 333.146 191.943 333.146 -393.78 GPRESSURE: 47960000 37.0745 -24.8423 252.813 34.5375 131.938 165.259 294.008 375.579 -165.735 PRESSAVG: 47960000 24.0114 -18.5421 37.9375 -18.5421 26.5018 -19.1828 37.9375 -19.1828 13.5162 GPRESSAVG: 47960000 22.6119 -19.7888 37.4659 -17.4311 27.9785 -21.1432 40.5659 -20.1012 14.2382 TIMING: 47960000 CPU: 60848.2, 0.00885557/step Wall: 60848.2, 0.00885557/step, 5.01816 hours remaining, 3763.128906 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: 47960000 1822.1823 10269.0265 6841.2646 85.8014 -67653.4734 -707.6938 0.0000 0.0000 21865.7184 -27477.1740 308.9955 -49342.8925 -27293.8240 309.4833 -9.9450 1.0927 311622.0747 21.3431 21.6095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47960000 PRESSURE: 47960500 238.312 62.6147 -277.492 62.6147 -256.154 24.0968 -277.492 24.0968 189.53 GPRESSURE: 47960500 382.917 134.833 -244.757 -88.3799 -239.564 49.0784 -338.157 179.156 121.82 PRESSAVG: 47960500 17.3912 -66.9531 -13.0337 -66.9531 -33.6636 -48.1822 -13.0337 -48.1822 -26.8794 GPRESSAVG: 47960500 16.9066 -65.8527 -12.2234 -69.3313 -32.0956 -47.8574 -13.6457 -50.2493 -26.7715 TIMING: 47960500 CPU: 60852.6, 0.00879885/step Wall: 60852.6, 0.00879885/step, 4.98479 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47960500 1866.0217 10201.7363 6818.6073 76.2598 -67740.0793 -486.2646 0.0000 0.0000 21812.6214 -27451.0973 308.2452 -49263.7187 -27279.4388 309.1350 57.2294 88.3907 312354.5330 -14.3839 -13.9869 LDB: ============= START OF LOAD BALANCING ============== 60854.5 LDB: ============== END OF LOAD BALANCING =============== 60854.5 LDB: =============== DONE WITH MIGRATION ================ 60854.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60854.9 LDB: Largest compute 280 load 0.039669 is 13.3% of average load 0.298499 LDB: Average compute 0.011329 is 3.8% of average load 0.298499 LDB: TIME 60854.9 LOAD: AVG 0.298499 MAX 0.318782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60854.9 LOAD: AVG 0.298499 MAX 0.318782 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60854.9 LOAD: AVG 0.298499 MAX 0.3163 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60854.9 LDB: =============== DONE WITH MIGRATION ================ 60854.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47961000 83.2063 165.131 311.215 165.131 321.942 -138.119 311.215 -138.119 -60.8009 GPRESSURE: 47961000 201.601 191.187 264.165 206.511 233.338 -49.6093 77.0814 -14.5637 8.22047 PRESSAVG: 47961000 22.1868 6.01919 45.9267 6.01919 -1.4192 -43.7431 45.9267 -43.7431 1.06477 GPRESSAVG: 47961000 20.1787 5.4107 45.5132 4.77072 -2.18982 -42.3646 43.9247 -43.2266 3.69445 TIMING: 47961000 CPU: 60857, 0.00881111/step Wall: 60857, 0.00881111/step, 4.99052 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47961000 1802.8462 10251.0352 6780.5926 93.9416 -67740.0873 -659.9715 0.0000 0.0000 22168.5480 -27303.0953 313.2749 -49471.6433 -27125.6576 309.6150 114.7825 147.7199 309626.3835 7.2775 7.2278 PRESSURE: 47961500 -262.095 -69.7417 70.6747 -69.7417 -444.717 24.2005 70.6747 24.2005 -357.715 GPRESSURE: 47961500 -252.564 52.9246 143.391 113.361 -364.237 -130.215 3.47943 43.8773 -424.465 PRESSAVG: 47961500 15.4527 1.4698 -34.3872 1.4698 -84.6351 -56.0546 -34.3872 -56.0546 -20.5928 GPRESSAVG: 47961500 15.8964 1.2973 -35.0787 -0.126859 -83.7446 -56.0092 -32.4585 -56.2931 -21.5256 TIMING: 47961500 CPU: 60861.4, 0.00882757/step Wall: 60861.4, 0.00882757/step, 4.99861 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47961500 1861.3781 10398.6640 6835.9397 81.4766 -67811.9301 -693.4808 0.0000 0.0000 21909.8563 -27418.0962 309.6192 -49327.9525 -27252.7085 309.9129 -354.8423 -347.0887 311165.2534 -29.9251 -29.7913 PRESSURE: 47962000 -257.788 -26.9094 -53.4933 -26.9094 -357.019 189.359 -53.4933 189.359 -515.673 GPRESSURE: 47962000 -278.719 -271.641 69.0577 -7.50776 -120.818 202.588 -229.409 163.842 -621.75 PRESSAVG: 47962000 2.57593 51.225 25.7938 51.225 -19.3195 42.09 25.7938 42.09 -0.26857 GPRESSAVG: 47962000 2.70749 51.3338 25.3085 52.0686 -20.3053 42.0945 25.5707 41.9943 0.0514532 TIMING: 47962000 CPU: 60865.8, 0.00885338/step Wall: 60865.8, 0.00885339/step, 5.012 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47962000 1867.7911 10220.7180 6825.3765 83.0498 -67645.4414 -606.5348 0.0000 0.0000 22077.7433 -27177.2976 311.9917 -49255.0409 -27006.4465 309.7950 -376.8267 -340.4291 310027.9347 -5.6707 -5.8488 LDB: ============= START OF LOAD BALANCING ============== 60868.7 LDB: ============== END OF LOAD BALANCING =============== 60868.7 LDB: =============== DONE WITH MIGRATION ================ 60868.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60869 LDB: Largest compute 280 load 0.041899 is 14.0% of average load 0.299777 LDB: Average compute 0.011377 is 3.8% of average load 0.299777 LDB: TIME 60869 LOAD: AVG 0.299777 MAX 0.32987 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60869 LOAD: AVG 0.299777 MAX 0.32987 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60869 LOAD: AVG 0.299777 MAX 0.317064 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60869 LDB: =============== DONE WITH MIGRATION ================ 60869 Info: useSync: 1 useProxySync: 0 PRESSURE: 47962500 -145.901 -172.85 178.089 -172.85 -108.25 -369.239 178.089 -369.239 -364.875 GPRESSURE: 47962500 -110.471 -108.627 126.248 -266.024 -11.8336 -251.8 129.614 -328.165 -399.283 PRESSAVG: 47962500 39.8942 -6.17944 -48.3444 -6.17944 14.121 7.88773 -48.3444 7.88773 -10.014 GPRESSAVG: 47962500 39.2726 -6.09797 -49.0884 -6.52966 15.5435 7.1089 -47.699 7.66445 -9.35408 TIMING: 47962500 CPU: 60870.3, 0.00885317/step Wall: 60870.3, 0.00885317/step, 5.01065 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47962500 1830.6484 10300.0192 6870.2905 78.5613 -67857.1525 -606.0108 0.0000 0.0000 21976.7563 -27406.8877 310.5646 -49383.6440 -27232.1691 310.4433 -206.3420 -173.8627 309626.7456 14.6670 15.1540 PRESSURE: 47963000 -221.277 105.27 117.297 105.27 -410.992 -329.676 117.297 -329.676 818.53 GPRESSURE: 47963000 -136.42 -9.51691 36.163 29.8102 -420.226 -168.677 89.0626 -346.499 832.253 PRESSAVG: 47963000 -7.35966 -34.3301 -9.69235 -34.3301 9.85664 -64.7543 -9.69235 -64.7543 13.0135 GPRESSAVG: 47963000 -7.20639 -33.632 -7.11546 -34.782 9.60904 -63.46 -9.42922 -62.6872 12.7856 TIMING: 47963000 CPU: 60874.7, 0.00884092/step Wall: 60874.7, 0.00884092/step, 5.00249 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47963000 1859.4260 10277.7110 6856.8240 90.9576 -67612.9410 -769.2998 0.0000 0.0000 21847.6759 -27449.6463 308.7405 -49297.3222 -27262.8139 309.5776 62.0871 91.8694 309666.1432 5.1702 5.0627 PRESSURE: 47963500 332.649 -169.68 194.262 -169.68 -170.58 340.246 194.262 340.246 -30.0893 GPRESSURE: 47963500 265.161 -50.0055 174.909 6.57209 -138.323 434.344 50.0404 214.348 -8.1519 PRESSAVG: 47963500 -18.5946 13.6995 -28.0384 13.6995 51.8483 -16.5263 -28.0384 -16.5263 16.3384 GPRESSAVG: 47963500 -18.4364 13.9606 -28.5327 13.5663 52.1918 -16.7258 -27.6608 -17.0745 15.5969 TIMING: 47963500 CPU: 60879.1, 0.00884047/step Wall: 60879.1, 0.00884047/step, 5.001 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47963500 1846.5767 10456.7563 6834.1776 85.3867 -67605.5690 -718.9766 0.0000 0.0000 22025.1293 -27076.5191 311.2482 -49101.6484 -26897.8547 310.5632 43.9932 39.5620 310456.3894 16.5307 16.4508 LDB: ============= START OF LOAD BALANCING ============== 60882.8 LDB: ============== END OF LOAD BALANCING =============== 60882.8 LDB: =============== DONE WITH MIGRATION ================ 60882.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60883.2 LDB: Largest compute 280 load 0.041960 is 13.9% of average load 0.300865 LDB: Average compute 0.011405 is 3.8% of average load 0.300865 LDB: TIME 60883.2 LOAD: AVG 0.300865 MAX 0.33771 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60883.2 LOAD: AVG 0.300865 MAX 0.33771 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60883.2 LOAD: AVG 0.300865 MAX 0.318798 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60883.2 LDB: =============== DONE WITH MIGRATION ================ 60883.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47964000 489.772 82.5168 -126.701 82.5168 -386.786 -180.503 -126.701 -180.503 -667.416 GPRESSURE: 47964000 380.48 -19.6344 -123.884 -35.0112 -287.816 -169.508 -46.2577 -121.046 -683.286 PRESSAVG: 47964000 -49.9335 32.5848 -17.4073 32.5848 55.9628 -11.6775 -17.4073 -11.6775 8.61273 GPRESSAVG: 47964000 -48.266 31.2436 -18.9006 31.7786 54.8854 -12.2086 -16.8486 -10.4299 7.59528 TIMING: 47964000 CPU: 60883.6, 0.00891448/step Wall: 60883.6, 0.00891448/step, 5.04163 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47964000 1848.8073 10415.7701 6856.2638 83.0899 -67424.7988 -785.2194 0.0000 0.0000 21961.8497 -27044.2373 310.3540 -49006.0871 -26876.7919 311.4828 -188.1433 -196.8738 309840.4195 4.8807 4.7382 PRESSURE: 47964500 456.414 83.0461 -14.3987 83.0461 850.692 323.699 -14.3987 323.699 810.709 GPRESSURE: 47964500 647.566 -102.98 -146.001 150.697 847.789 327.19 38.406 175.358 681.171 PRESSAVG: 47964500 -37.4348 15.2 -69.1716 15.2 41.6257 -53.2749 -69.1716 -53.2749 39.6082 GPRESSAVG: 47964500 -38.1557 16.5278 -71.0239 14.2653 41.9045 -53.3 -70.1303 -54.3809 37.1832 TIMING: 47964500 CPU: 60888, 0.00884361/step Wall: 60888, 0.00884361/step, 5.00032 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47964500 1883.4368 10312.0086 6841.2904 81.0203 -67850.3794 -428.5524 0.0000 0.0000 21877.1670 -27284.0087 309.1573 -49161.1757 -27107.7099 311.0349 705.9383 725.5088 310092.8166 14.5997 13.6440 WRITING COORDINATES TO DCD FILE AT STEP 47965000 WRITING COORDINATES TO RESTART FILE AT STEP 47965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47965000 -63.338 281.784 -144.611 281.784 -301.818 -48.1348 -144.611 -48.1348 -230.596 GPRESSURE: 47965000 -47.5374 187.972 -198.013 172.252 -154.001 -130.555 -132.008 102.803 -351.919 PRESSAVG: 47965000 10.0253 -52.346 -48.1665 -52.346 44.9608 4.90517 -48.1665 4.90517 14.2552 GPRESSAVG: 47965000 11.2423 -51.3589 -46.0608 -50.2748 44.7615 6.07219 -49.3852 4.55688 13.587 TIMING: 47965000 CPU: 60892.4, 0.0088616/step Wall: 60892.4, 0.0088616/step, 5.00927 hours remaining, 3763.128906 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: 47965000 1855.7151 10276.5696 6864.6833 87.5364 -67600.6651 -782.4575 0.0000 0.0000 21911.9286 -27386.6896 309.6485 -49298.6181 -27225.7325 310.7905 -198.5842 -184.4861 310120.4183 23.0804 23.1969 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47965000 LDB: ============= START OF LOAD BALANCING ============== 60897 LDB: ============== END OF LOAD BALANCING =============== 60897 LDB: =============== DONE WITH MIGRATION ================ 60897 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60897.4 LDB: Largest compute 2549 load 0.041149 is 13.7% of average load 0.300117 LDB: Average compute 0.011363 is 3.8% of average load 0.300117 LDB: TIME 60897.4 LOAD: AVG 0.300117 MAX 0.319792 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60897.4 LOAD: AVG 0.300117 MAX 0.319792 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60897.4 LOAD: AVG 0.300117 MAX 0.317468 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60897.4 LDB: =============== DONE WITH MIGRATION ================ 60897.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47965500 -426.736 41.2124 59.4691 41.2124 -195.14 -176.238 59.4691 -176.238 -482.238 GPRESSURE: 47965500 -462.392 -126.821 265.732 16.0379 -86.9778 -231.124 -3.09427 -165.665 -435.033 PRESSAVG: 47965500 -34.6558 -20.277 10.1532 -20.277 29.6018 -9.89301 10.1532 -9.89301 1.60286 GPRESSAVG: 47965500 -34.2266 -20.9916 8.47901 -19.7248 30.4547 -9.65925 10.7768 -9.68211 -0.879974 TIMING: 47965500 CPU: 60896.9, 0.0088975/step Wall: 60896.9, 0.0088975/step, 5.02832 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47965500 1885.2307 10257.1461 6812.0063 75.5106 -67457.9614 -816.4201 0.0000 0.0000 21938.6263 -27305.8615 310.0258 -49244.4878 -27133.4481 310.8493 -368.0380 -328.1342 310666.7131 -1.1504 -1.5506 PRESSURE: 47966000 230.37 196.821 126.771 196.821 316.891 -367.957 126.771 -367.957 -244.356 GPRESSURE: 47966000 305.221 277.895 126.543 262.522 235.752 -241.308 311.917 -332.393 -147.004 PRESSAVG: 47966000 -5.49625 25.4817 -11.7026 25.4817 58.3202 -19.4674 -11.7026 -19.4674 -13.4916 GPRESSAVG: 47966000 -5.78588 25.6198 -11.6695 26.9302 57.547 -17.7995 -12.5487 -19.664 -12.7865 TIMING: 47966000 CPU: 60901.3, 0.00887811/step Wall: 60901.3, 0.00887811/step, 5.01613 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47966000 1860.4467 10392.8779 6797.8808 85.7083 -67532.3774 -718.5527 0.0000 0.0000 21979.0046 -27135.0117 310.5964 -49114.0164 -26967.4163 310.1188 100.9681 131.3229 311307.4780 13.1108 12.9916 PRESSURE: 47966500 -837.935 -205.751 -8.63594 -205.751 -586.293 279.92 -8.63594 279.92 -1021.75 GPRESSURE: 47966500 -812.845 -348.786 -90.4389 -197.536 -577.026 261.193 -117.254 336.669 -1003.54 PRESSAVG: 47966500 -98.3949 -16.8451 -64.1497 -16.8451 42.4684 -47.5726 -64.1497 -47.5726 6.61542 GPRESSAVG: 47966500 -95.9147 -17.0573 -63.4747 -15.6289 43.6503 -48.4607 -65.8336 -47.4333 6.52046 TIMING: 47966500 CPU: 60905.8, 0.00889848/step Wall: 60905.8, 0.00889848/step, 5.0264 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47966500 1932.5142 10367.9804 6831.1836 85.6657 -67577.3852 -719.7393 0.0000 0.0000 21995.2720 -27084.5086 310.8263 -49079.7806 -26914.9067 310.8817 -815.3243 -797.8031 311042.4979 -16.4370 -15.2480 LDB: ============= START OF LOAD BALANCING ============== 60911.3 LDB: ============== END OF LOAD BALANCING =============== 60911.3 LDB: =============== DONE WITH MIGRATION ================ 60911.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60911.6 LDB: Largest compute 122 load 0.042839 is 14.3% of average load 0.300565 LDB: Average compute 0.011409 is 3.8% of average load 0.300565 LDB: TIME 60911.6 LOAD: AVG 0.300565 MAX 0.319858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60911.6 LOAD: AVG 0.300565 MAX 0.319858 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60911.6 LOAD: AVG 0.300565 MAX 0.318577 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60911.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 60911.6 PRESSURE: 47967000 -205.772 -53.1343 -417.55 -53.1343 -80.5141 24.0858 -417.55 24.0858 -132.128 GPRESSURE: 47967000 -255.515 -145.212 -321.017 43.0081 -43.9235 113.032 -397.165 -6.83562 -86.9677 PRESSAVG: 47967000 -53.2418 46.2666 -12.7115 46.2666 57.6422 7.7275 -12.7115 7.7275 -8.18289 GPRESSAVG: 47967000 -52.6509 48.4561 -13.594 44.3874 57.5094 6.43653 -12.9351 5.44678 -7.99501 TIMING: 47967000 CPU: 60910.2, 0.0089372/step Wall: 60910.2, 0.0089372/step, 5.04703 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47967000 1913.6693 10321.9688 6819.5160 76.8725 -67857.0716 -725.7006 0.0000 0.0000 22079.6636 -27371.0820 312.0189 -49450.7456 -27197.5568 311.2768 -139.4713 -128.8021 310343.2092 -1.2608 -1.0455 PRESSURE: 47967500 -286.371 31.3698 -187.452 31.3698 29.8756 -79.4418 -187.452 -79.4418 -186.01 GPRESSURE: 47967500 -321.228 25.8453 -147.97 -14.7492 152.033 22.2809 -176.72 -21.9886 -287.681 PRESSAVG: 47967500 14.9373 16.9127 -19.8774 16.9127 11.0726 12.0255 -19.8774 12.0255 -5.80387 GPRESSAVG: 47967500 16.1198 16.3141 -22.7438 17.4405 8.55272 11.6547 -18.7665 11.7975 -4.25248 TIMING: 47967500 CPU: 60914.6, 0.00882976/step Wall: 60914.6, 0.00882976/step, 4.98513 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47967500 1855.3657 10406.6552 6840.6581 96.1621 -67980.5145 -589.8979 0.0000 0.0000 22070.0500 -27301.5214 311.8830 -49371.5714 -27130.0163 310.7541 -147.5015 -152.2918 310582.4381 6.7353 6.8067 PRESSURE: 47968000 242.622 390.774 100.806 390.774 -13.1788 -40.7413 100.806 -40.7413 671.882 GPRESSURE: 47968000 272.188 23.6875 243.864 256.159 146.958 -118.899 291.75 29.6553 617.925 PRESSAVG: 47968000 2.83696 -13.4249 -9.67921 -13.4249 -19.6169 -30.6009 -9.67921 -30.6009 5.56889 GPRESSAVG: 47968000 1.69023 -12.7029 -10.1263 -12.9484 -19.5501 -30.4839 -11.1939 -29.0912 4.84859 TIMING: 47968000 CPU: 60919.1, 0.00882833/step Wall: 60919.1, 0.00882833/step, 4.9831 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47968000 1818.6386 10395.3045 6774.2761 88.0999 -68044.5119 -535.8582 0.0000 0.0000 22147.8928 -27356.1582 312.9831 -49504.0510 -27178.2011 310.5986 300.4417 345.6903 309567.1413 -3.7370 -4.3371 PRESSURE: 47968500 668.093 -28.3543 210.557 -28.3543 322.416 -14.2833 210.557 -14.2833 804.099 GPRESSURE: 47968500 637.736 29.4215 -12.8317 -78.255 513.854 -25.1381 275.492 -110.671 662.827 PRESSAVG: 47968500 56.9315 33.246 59.1048 33.246 -46.3005 13.4387 59.1048 13.4387 -0.363062 GPRESSAVG: 47968500 57.3265 32.107 59.4099 32.9058 -46.66 12.3599 60.3693 13.8869 -0.898496 TIMING: 47968500 CPU: 60923.5, 0.00889414/step Wall: 60923.5, 0.00889414/step, 5.01901 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47968500 1884.4905 10361.0007 6782.2928 74.5695 -68046.6456 -639.3962 0.0000 0.0000 22142.1842 -27441.5042 312.9024 -49583.6884 -27265.7975 309.8597 598.2025 604.8058 309251.1377 3.4226 3.2560 LDB: ============= START OF LOAD BALANCING ============== 60925.4 LDB: ============== END OF LOAD BALANCING =============== 60925.4 LDB: =============== DONE WITH MIGRATION ================ 60925.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60925.8 LDB: Largest compute 280 load 0.038861 is 12.9% of average load 0.300722 LDB: Average compute 0.011421 is 3.8% of average load 0.300722 LDB: TIME 60925.8 LOAD: AVG 0.300722 MAX 0.325974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60925.8 LOAD: AVG 0.300722 MAX 0.325974 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60925.8 LOAD: AVG 0.300722 MAX 0.318578 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60925.8 LDB: =============== DONE WITH MIGRATION ================ 60925.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47969000 82.5491 591.958 -310.497 591.958 75.1042 -60.3515 -310.497 -60.3515 992.884 GPRESSURE: 47969000 189.117 558.725 -387.293 594.809 -31.0416 -67.8096 -297.579 -81.9165 1043.47 PRESSAVG: 47969000 53.9495 14.9817 -15.9672 14.9817 -33.328 11.5054 -15.9672 11.5054 -26.6679 GPRESSAVG: 47969000 55.0925 12.8379 -15.7434 17.4332 -33.1085 13.1407 -14.8916 11.2553 -28.9021 TIMING: 47969000 CPU: 60927.9, 0.00889435/step Wall: 60927.9, 0.00889435/step, 5.01789 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47969000 1866.6794 10398.9865 6827.5673 92.3479 -67773.7122 -574.0689 0.0000 0.0000 21930.1956 -27232.0045 309.9067 -49162.2001 -27068.0701 310.6125 383.5124 400.5159 309260.6868 -2.0155 -2.3060 PRESSURE: 47969500 156.038 -329.521 -351.038 -329.521 -72.677 427.889 -351.038 427.889 -521.867 GPRESSURE: 47969500 177.28 -232.547 -416.326 -462.332 -211.08 382.295 -132.697 312.783 -437.205 PRESSAVG: 47969500 60.853 -7.07525 -46.3182 -7.07525 40.4048 15.9148 -46.3182 15.9148 22.601 GPRESSAVG: 47969500 60.0006 -6.66021 -47.8637 -8.27318 40.6617 15.2191 -46.7609 15.9336 24.4403 TIMING: 47969500 CPU: 60932.4, 0.00884864/step Wall: 60932.4, 0.00884864/step, 4.99088 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47969500 1873.4830 10438.4437 6783.4032 90.6212 -67507.5833 -752.8025 0.0000 0.0000 22028.5663 -27045.8685 311.2968 -49074.4348 -26876.1299 311.1825 -146.1687 -157.0016 312352.0459 41.2862 41.7009 WRITING COORDINATES TO DCD FILE AT STEP 47970000 WRITING COORDINATES TO RESTART FILE AT STEP 47970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47970000 -124.264 -35.985 79.9316 -35.985 342.656 -47.7526 79.9316 -47.7526 200.31 GPRESSURE: 47970000 -39.0368 -65.4607 164.473 -42.7097 253.819 119.793 58.2854 58.227 223.463 PRESSAVG: 47970000 29.0573 8.60357 -11.9375 8.60357 -13.7374 43.7557 -11.9375 43.7557 17.0586 GPRESSAVG: 47970000 29.9484 9.74321 -12.1823 6.17762 -11.5255 42.1901 -12.1911 45.6724 16.4307 TIMING: 47970000 CPU: 60936.8, 0.00890427/step Wall: 60936.8, 0.00890427/step, 5.02102 hours remaining, 3763.128906 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: 47970000 1866.4123 10305.1525 6813.8853 87.0973 -67877.6692 -560.6252 0.0000 0.0000 22067.7739 -27297.9732 311.8509 -49365.7471 -27129.8280 310.7725 139.5674 146.0816 310429.3847 10.7928 11.6179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47970000 LDB: ============= START OF LOAD BALANCING ============== 60939.7 LDB: ============== END OF LOAD BALANCING =============== 60939.7 LDB: =============== DONE WITH MIGRATION ================ 60939.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60940 LDB: Largest compute 122 load 0.038575 is 12.9% of average load 0.299371 LDB: Average compute 0.011348 is 3.8% of average load 0.299371 LDB: TIME 60940 LOAD: AVG 0.299371 MAX 0.328818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60940 LOAD: AVG 0.299371 MAX 0.328818 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60940 LOAD: AVG 0.299371 MAX 0.317204 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60940 LDB: =============== DONE WITH MIGRATION ================ 60940 Info: useSync: 1 useProxySync: 0 PRESSURE: 47970500 166.495 -288.316 -255.612 -288.316 -550.873 535.234 -255.612 535.234 161.467 GPRESSURE: 47970500 275.444 -312.019 -242.935 -228.957 -426.603 510.335 -124.261 515.048 42.0858 PRESSAVG: 47970500 3.09361 8.49836 -22.9634 8.49836 27.0516 -8.31272 -22.9634 -8.31272 -10.6423 GPRESSAVG: 47970500 3.00018 6.56811 -22.4834 10.8004 27.9128 -6.80281 -22.8665 -9.74001 -12.4369 TIMING: 47970500 CPU: 60941.3, 0.00892665/step Wall: 60941.3, 0.00892665/step, 5.0324 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47970500 1932.1488 10307.9956 6792.5457 87.6914 -67852.6816 -569.1558 0.0000 0.0000 21884.4438 -27417.0121 309.2601 -49301.4560 -27244.0578 310.0033 -74.3036 -36.3578 310435.7549 6.5009 6.1587 PRESSURE: 47971000 359.051 -154.146 -74.6135 -154.146 379.944 -103.832 -74.6135 -103.832 761.438 GPRESSURE: 47971000 347.994 -79.144 -93.8939 -142.816 531.345 -6.54913 -30.2115 -144.007 746.78 PRESSAVG: 47971000 -29.4448 -0.874219 -1.12432 -0.874219 44.0422 20.147 -1.12432 20.147 6.87173 GPRESSAVG: 47971000 -28.8155 1.16551 -1.44005 -2.58746 43.6333 18.7157 -1.29117 21.0861 9.06937 TIMING: 47971000 CPU: 60945.7, 0.00890281/step Wall: 60945.7, 0.00890281/step, 5.01772 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47971000 1830.0787 10232.9909 6791.9999 84.4146 -68009.7931 -494.6129 0.0000 0.0000 21940.9710 -27623.9509 310.0589 -49564.9220 -27438.8746 309.4635 500.1443 542.0397 308600.5324 7.1564 7.9624 PRESSURE: 47971500 316.11 -34.0836 473.463 -34.0836 -139.009 -129.63 473.463 -129.63 754.597 GPRESSURE: 47971500 198.544 -95.6215 431.311 7.77454 114.973 -115.036 348.587 26.1093 673.819 PRESSAVG: 47971500 -3.38229 54.2684 20.7396 54.2684 74.2424 6.30252 20.7396 6.30252 -11.7815 GPRESSAVG: 47971500 -5.6011 52.514 20.1084 56.0857 77.6589 8.57485 21.6492 5.715 -12.1204 TIMING: 47971500 CPU: 60950.2, 0.00887587/step Wall: 60950.2, 0.00887587/step, 5.00131 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47971500 1833.1036 10354.5844 6830.5744 92.5255 -67818.2887 -706.1546 0.0000 0.0000 21912.7812 -27500.8742 309.6606 -49413.6554 -27329.2279 309.0608 310.5662 329.1119 310034.5661 19.6928 19.9791 LDB: ============= START OF LOAD BALANCING ============== 60953.9 LDB: ============== END OF LOAD BALANCING =============== 60953.9 LDB: =============== DONE WITH MIGRATION ================ 60953.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60954.3 LDB: Largest compute 118 load 0.040967 is 13.7% of average load 0.299924 LDB: Average compute 0.011385 is 3.8% of average load 0.299924 LDB: TIME 60954.3 LOAD: AVG 0.299924 MAX 0.323357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60954.3 LOAD: AVG 0.299924 MAX 0.323357 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60954.3 LOAD: AVG 0.299924 MAX 0.317402 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60954.3 LDB: =============== DONE WITH MIGRATION ================ 60954.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47972000 21.4481 -209.969 32.2645 -209.969 109.559 0.983417 32.2645 0.983417 474.48 GPRESSURE: 47972000 -85.8042 -151.419 -13.9084 -57.0391 152.655 -131.131 128.157 -73.3341 579.597 PRESSAVG: 47972000 -91.7722 29.1451 59.8541 29.1451 67.385 53.3944 59.8541 53.3944 -10.9933 GPRESSAVG: 47972000 -91.7318 30.5485 60.2658 27.8622 66.5886 50.5001 60.9003 53.7287 -12.4173 TIMING: 47972000 CPU: 60954.7, 0.00894857/step Wall: 60954.7, 0.00894857/step, 5.04103 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47972000 1828.0018 10547.9183 6878.3639 94.2800 -67950.3449 -641.9815 0.0000 0.0000 21611.7106 -27632.0518 305.4060 -49243.7624 -27470.0824 309.2299 201.8290 215.4824 309093.7420 -11.7935 -12.5202 PRESSURE: 47972500 116.685 -161.131 233.6 -161.131 465.647 66.4019 233.6 66.4019 796.392 GPRESSURE: 47972500 97.405 -109.847 128.95 -185.818 476.908 -23.5497 151.888 3.91274 893.774 PRESSAVG: 47972500 -48.7407 59.9422 16.7772 59.9422 -0.658201 -28.662 16.7772 -28.662 -14.8382 GPRESSAVG: 47972500 -46.9239 59.0629 16.3783 60.2827 -2.23231 -27.6297 18.2273 -29.7081 -14.336 TIMING: 47972500 CPU: 60959.1, 0.00888956/step Wall: 60959.1, 0.00888956/step, 5.00655 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47972500 1856.8905 10361.6345 6835.1128 86.8191 -67615.9915 -822.0409 0.0000 0.0000 21953.4726 -27344.1028 310.2356 -49297.5754 -27173.4278 309.6895 459.5746 489.3621 309186.1061 -21.4124 -21.1641 PRESSURE: 47973000 192.275 214.914 695.302 214.914 -526.238 116.862 695.302 116.862 178.477 GPRESSURE: 47973000 350.533 187.277 457.529 31.3932 -497.801 74.1916 571.718 204.372 38.192 PRESSAVG: 47973000 28.3317 55.9236 -0.374134 55.9236 6.78942 67.1511 -0.374134 67.1511 0.50412 GPRESSAVG: 47973000 27.4661 53.5917 -3.20913 55.4651 7.11508 65.4251 -1.03463 67.7853 -0.517747 TIMING: 47973000 CPU: 60963.5, 0.00886381/step Wall: 60963.5, 0.00886382/step, 4.99082 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47973000 1884.5140 10206.2876 6826.0014 78.7895 -68076.2093 -590.0132 0.0000 0.0000 22029.6259 -27641.0041 311.3118 -49670.6300 -27472.8211 309.7827 -51.8287 -36.3586 310522.1460 11.8751 11.3545 LDB: ============= START OF LOAD BALANCING ============== 60968.2 LDB: ============== END OF LOAD BALANCING =============== 60968.2 LDB: =============== DONE WITH MIGRATION ================ 60968.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60968.5 LDB: Largest compute 2535 load 0.039564 is 13.2% of average load 0.299511 LDB: Average compute 0.011383 is 3.8% of average load 0.299511 LDB: TIME 60968.5 LOAD: AVG 0.299511 MAX 0.325711 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60968.5 LOAD: AVG 0.299511 MAX 0.325711 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60968.5 LOAD: AVG 0.299511 MAX 0.317294 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60968.5 LDB: =============== DONE WITH MIGRATION ================ 60968.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47973500 161.253 -161.025 179.035 -161.025 -75.0001 204.223 179.035 204.223 -573.305 GPRESSURE: 47973500 42.4249 -80.1671 137.634 -322.782 -10.8217 348.306 -132.732 139.123 -442.831 PRESSAVG: 47973500 51.6551 30.749 -37.2496 30.749 -43.2407 -19.9167 -37.2496 -19.9167 9.4707 GPRESSAVG: 47973500 48.9756 32.1191 -35.8494 32.6942 -42.5265 -17.4884 -37.3384 -18.8787 9.51026 TIMING: 47973500 CPU: 60968, 0.00893578/step Wall: 60968, 0.00893578/step, 5.0301 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47973500 1833.0610 10236.2304 6847.3896 78.2989 -67841.8761 -605.1886 0.0000 0.0000 21796.6945 -27655.3902 308.0201 -49452.0847 -27483.6564 307.0619 -162.3507 -137.0759 310729.9790 5.9617 5.3198 PRESSURE: 47974000 -228.203 99.8737 391.176 99.8737 374.634 62.799 391.176 62.799 70.3089 GPRESSURE: 47974000 -228.512 87.8734 371.321 83.7532 549.299 36.4754 374.179 90.748 -44.7962 PRESSAVG: 47974000 20.1148 26.7728 -65.5295 26.7728 -29.0951 27.7847 -65.5295 27.7847 7.62436 GPRESSAVG: 47974000 21.74 24.8478 -66.9842 25.6629 -30.9869 25.7157 -63.757 27.0098 6.4911 TIMING: 47974000 CPU: 60972.4, 0.00884466/step Wall: 60972.4, 0.00884466/step, 4.97758 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47974000 1799.2660 10338.5473 6694.0085 88.4116 -67619.0458 -771.7006 0.0000 0.0000 21968.9684 -27501.5447 310.4546 -49470.5130 -27328.5437 308.0511 72.2466 91.9967 309933.1135 -0.4520 -0.9186 PRESSURE: 47974500 -371.439 -71.3437 178.488 -71.3437 -24.504 -315.038 178.488 -315.038 246.148 GPRESSURE: 47974500 -221.462 68.1949 70.7082 -47.1138 -118.505 -155.156 -39.2722 -330.312 305.058 PRESSAVG: 47974500 10.3578 -2.46013 -41.7681 -2.46013 -35.9709 -64.6357 -41.7681 -64.6357 10.4039 GPRESSAVG: 47974500 9.3051 -4.46354 -39.9757 -0.270968 -36.7834 -67.5557 -42.4666 -65.2274 13.0142 TIMING: 47974500 CPU: 60976.8, 0.00884187/step Wall: 60976.8, 0.00884187/step, 4.97478 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47974500 1877.1836 10308.7839 6757.3135 74.1916 -67630.6781 -886.0439 0.0000 0.0000 22085.7914 -27413.4580 312.1055 -49499.2495 -27240.3223 309.2676 -49.9315 -11.6364 308696.2206 -5.0697 -4.8214 LDB: ============= START OF LOAD BALANCING ============== 60982.3 LDB: ============== END OF LOAD BALANCING =============== 60982.3 LDB: =============== DONE WITH MIGRATION ================ 60982.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60982.7 LDB: Largest compute 280 load 0.038067 is 12.7% of average load 0.300334 LDB: Average compute 0.011405 is 3.8% of average load 0.300334 LDB: TIME 60982.7 LOAD: AVG 0.300334 MAX 0.326657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60982.7 LOAD: AVG 0.300334 MAX 0.326657 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60982.7 LOAD: AVG 0.300334 MAX 0.318297 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60982.7 LDB: =============== DONE WITH MIGRATION ================ 60982.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47975000 WRITING COORDINATES TO RESTART FILE AT STEP 47975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47975000 175.826 -301.064 175.755 -301.064 -220.443 87.9571 175.755 87.9571 -297.177 GPRESSURE: 47975000 180.945 -451.909 156.995 -334.358 -235.021 56.057 104.072 33.3069 -257.543 PRESSAVG: 47975000 -23.399 -26.2675 18.9225 -26.2675 -18.6847 -2.30473 18.9225 -2.30473 15.3417 GPRESSAVG: 47975000 -22.5216 -26.0979 18.9324 -27.9988 -19.006 -1.12102 18.4275 -4.09394 15.2404 TIMING: 47975000 CPU: 60981.3, 0.00895979/step Wall: 60981.3, 0.00895979/step, 5.03988 hours remaining, 3763.128906 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: 47975000 1847.2018 10339.1559 6825.3475 76.7022 -68049.7549 -595.1262 0.0000 0.0000 21981.8871 -27574.5865 310.6371 -49556.4736 -27408.7523 310.5761 -113.9314 -103.8731 310502.6467 -8.9140 -8.7624 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47975000 PRESSURE: 47975500 -338.798 -12.3467 -8.26562 -12.3467 -453.937 -270.698 -8.26562 -270.698 268.767 GPRESSURE: 47975500 -235.432 87.961 -63.0639 78.6806 -311.1 -197.004 65.9277 -83.1487 8.22127 PRESSAVG: 47975500 30.2316 -19.1369 -25.515 -19.1369 2.77462 -11.1001 -25.515 -11.1001 -30.2367 GPRESSAVG: 47975500 30.2671 -17.3466 -26.8426 -16.9863 2.09779 -12.0257 -23.9839 -10.8276 -30.3134 TIMING: 47975500 CPU: 60985.8, 0.0088825/step Wall: 60985.8, 0.0088825/step, 4.99517 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47975500 1843.8906 10353.0377 6886.7018 79.4733 -67760.4261 -742.4832 0.0000 0.0000 21746.3101 -27593.4957 307.3081 -49339.8058 -27424.0704 308.2275 -174.6559 -179.4371 311592.8574 0.9232 0.6838 PRESSURE: 47976000 -201.197 306.83 -124.682 306.83 -324.584 24.5826 -124.682 24.5826 -5.90618 GPRESSURE: 47976000 -202.43 289.18 -156.531 186.631 -297.238 137.054 -192.378 319.501 0.942216 PRESSAVG: 47976000 37.4825 17.7115 23.3465 17.7115 10.4233 -27.3154 23.3465 -27.3154 5.63418 GPRESSAVG: 47976000 35.4631 16.8305 23.3268 15.0579 13.0035 -24.9626 21.4759 -27.4781 6.98369 TIMING: 47976000 CPU: 60990.2, 0.00884411/step Wall: 60990.2, 0.00884411/step, 4.97236 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47976000 1889.0300 10282.3297 6842.4647 83.7451 -67578.7977 -732.3823 0.0000 0.0000 22060.3726 -27153.2379 311.7463 -49213.6105 -26974.6138 310.1740 -177.2292 -166.2420 311683.3009 17.8467 18.4834 PRESSURE: 47976500 -297.963 -33.4292 -119.926 -33.4292 -1098.95 -374.857 -119.926 -374.857 -443.124 GPRESSURE: 47976500 -448.802 -172.901 9.68962 -159.979 -924.188 -384.363 -157.831 -379.346 -384.602 PRESSAVG: 47976500 6.56165 -58.8935 -9.44003 -58.8935 8.35995 -38.2104 -9.44003 -38.2104 7.49 GPRESSAVG: 47976500 7.7073 -57.7172 -9.17344 -57.5535 8.50211 -40.5886 -8.38489 -38.9571 6.2524 TIMING: 47976500 CPU: 60994.6, 0.00882357/step Wall: 60994.6, 0.00882357/step, 4.95958 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47976500 1939.6211 10418.1829 6833.4280 89.4328 -67579.0939 -714.4895 0.0000 0.0000 21870.9288 -27141.9898 309.0691 -49012.9186 -26977.7397 310.9182 -613.3441 -585.8638 311243.9414 7.4705 7.4873 LDB: ============= START OF LOAD BALANCING ============== 60996.5 LDB: ============== END OF LOAD BALANCING =============== 60996.5 LDB: =============== DONE WITH MIGRATION ================ 60996.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 60996.9 LDB: Largest compute 2535 load 0.040011 is 13.4% of average load 0.298775 LDB: Average compute 0.011353 is 3.8% of average load 0.298775 LDB: TIME 60996.9 LOAD: AVG 0.298775 MAX 0.319953 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 60996.9 LOAD: AVG 0.298775 MAX 0.319953 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 60996.9 LOAD: AVG 0.298775 MAX 0.316412 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 60996.9 LDB: =============== DONE WITH MIGRATION ================ 60996.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 47977000 841.154 -176.58 303.97 -176.58 699.463 -130.796 303.97 -130.796 -74.5067 GPRESSURE: 47977000 1014.34 -114.923 80.2313 -7.40841 680.349 -308.173 420.1 -199.649 -156.235 PRESSAVG: 47977000 19.5936 -13.289 12.069 -13.289 7.07739 11.7333 12.069 11.7333 48.0152 GPRESSAVG: 47977000 19.8316 -14.7206 12.518 -14.8457 5.77183 10.9726 10.6012 10.5729 45.9823 TIMING: 47977000 CPU: 60999, 0.00889483/step Wall: 60999, 0.00889483/step, 4.9984 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47977000 1819.3279 10261.6909 6744.4436 74.1010 -67730.8067 -519.1534 0.0000 0.0000 22161.3188 -27189.0778 313.1728 -49350.3966 -27020.3687 311.2028 488.7034 512.8179 311222.3969 24.8954 23.8619 PRESSURE: 47977500 -67.5586 108.521 -213.014 108.521 678.646 -67.9148 -213.014 -67.9148 429 GPRESSURE: 47977500 -6.38401 61.0539 -130.293 40.208 612.663 -63.3885 -151.395 37.4937 549.896 PRESSAVG: 47977500 50.1696 -19.678 46.408 -19.678 20.2964 -3.09656 46.408 -3.09656 -0.938549 GPRESSAVG: 47977500 50.0767 -19.5794 46.9104 -17.9317 20.0442 -3.21443 47.1716 -1.54331 -1.08195 TIMING: 47977500 CPU: 61003.5, 0.00885494/step Wall: 61003.5, 0.00885493/step, 4.97475 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47977500 1794.5396 10249.4823 6865.6239 78.5815 -67734.1331 -654.9835 0.0000 0.0000 22205.7320 -27195.1574 313.8004 -49400.8894 -27012.5042 310.3248 346.6956 385.3917 310951.3135 23.1758 23.0130 PRESSURE: 47978000 39.6155 -415.582 26.8111 -415.582 -557.802 47.6671 26.8111 47.6671 502.294 GPRESSURE: 47978000 24.1641 -381.666 136.024 -457.849 -470.694 -45.7445 -129.167 68.0947 566.415 PRESSAVG: 47978000 42.9484 -35.3618 -48.7157 -35.3618 -45.1267 67.8675 -48.7157 67.8675 -14.2314 GPRESSAVG: 47978000 41.9957 -35.2846 -49.7658 -34.8842 -43.6 67.17 -48.3021 65.5207 -13.6733 TIMING: 47978000 CPU: 61007.9, 0.00883723/step Wall: 61007.9, 0.00883723/step, 4.96358 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47978000 1830.3742 10381.3843 6869.9498 82.2758 -67734.6080 -623.6617 0.0000 0.0000 22012.6231 -27181.6626 311.0715 -49194.2857 -27004.5163 310.5026 -5.2974 39.9617 311074.8651 -5.4699 -5.0925 LDB: ============= START OF LOAD BALANCING ============== 61010.7 LDB: ============== END OF LOAD BALANCING =============== 61010.7 LDB: =============== DONE WITH MIGRATION ================ 61010.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61011.1 LDB: Largest compute 2535 load 0.038173 is 12.8% of average load 0.299360 LDB: Average compute 0.011349 is 3.8% of average load 0.299360 LDB: TIME 61011.1 LOAD: AVG 0.29936 MAX 0.320986 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61011.1 LOAD: AVG 0.29936 MAX 0.320986 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61011.1 LOAD: AVG 0.29936 MAX 0.316464 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61011.1 LDB: =============== DONE WITH MIGRATION ================ 61011.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47978500 438.708 -127.132 -335.666 -127.132 -16.9704 -30.6173 -335.666 -30.6173 201.815 GPRESSURE: 47978500 429.05 -5.43439 -256.283 -207.434 -73.7175 -80.4907 -220.704 69.9511 336.782 PRESSAVG: 47978500 39.4817 -83.554 -27.6287 -83.554 -13.5934 8.83045 -27.6287 8.83045 -11.862 GPRESSAVG: 47978500 39.6443 -84.2427 -26.9571 -83.7373 -14.0515 8.04201 -27.4308 10.5709 -11.8457 TIMING: 47978500 CPU: 61012.3, 0.0088737/step Wall: 61012.3, 0.0088737/step, 4.98283 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47978500 1873.1754 10451.1866 6828.1432 81.9160 -67768.3915 -466.8305 0.0000 0.0000 21976.6693 -27024.1315 310.5634 -49000.8008 -26846.9135 310.6397 207.8511 230.7047 310902.9689 4.6754 4.5824 PRESSURE: 47979000 244.732 441.378 -154.166 441.378 -118.488 2.64508 -154.166 2.64508 -407.773 GPRESSURE: 47979000 69.0207 307.07 -91.9439 361.643 31.5091 -126.199 -174.411 -3.77903 -287.168 PRESSAVG: 47979000 58.3798 42.5268 -46.6939 42.5268 -58.407 35.5919 -46.6939 35.5919 -3.33181 GPRESSAVG: 47979000 57.8099 43.6499 -47.5172 43.2098 -56.78 35.0883 -45.0754 34.1287 -5.31907 TIMING: 47979000 CPU: 61016.7, 0.00884375/step Wall: 61016.7, 0.00884375/step, 4.96478 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47979000 1908.5839 10396.3615 6867.8817 86.4624 -67699.1851 -612.3136 0.0000 0.0000 22130.1790 -26922.0301 312.7327 -49052.2090 -26754.2666 311.5921 -93.8429 -62.2129 310967.0123 -1.1197 -1.4297 PRESSURE: 47979500 -161.755 51.7102 -33.474 51.7102 -308.203 378.394 -33.474 378.394 95.0375 GPRESSURE: 47979500 -133.268 171.645 55.2543 84.6072 -450.023 284.895 43.0343 234.119 234.578 PRESSAVG: 47979500 60.9189 16.2935 10.1526 16.2935 -111.72 35.0776 10.1526 35.0776 1.48445 GPRESSAVG: 47979500 60.6622 17.1479 10.3985 16.4362 -111.376 34.7596 10.3412 33.8153 3.21102 TIMING: 47979500 CPU: 61021.2, 0.00889575/step Wall: 61021.2, 0.00889575/step, 4.99274 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47979500 1865.3898 10284.6929 6857.0727 96.6386 -67306.5500 -786.6426 0.0000 0.0000 21918.3226 -27071.0760 309.7389 -48989.3985 -26895.3009 310.7765 -124.9734 -116.2373 311562.1312 -16.4388 -15.8342 LDB: ============= START OF LOAD BALANCING ============== 61024.9 LDB: ============== END OF LOAD BALANCING =============== 61024.9 LDB: =============== DONE WITH MIGRATION ================ 61024.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61025.3 LDB: Largest compute 2561 load 0.039131 is 13.1% of average load 0.298941 LDB: Average compute 0.011320 is 3.8% of average load 0.298941 LDB: TIME 61025.3 LOAD: AVG 0.298941 MAX 0.326262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61025.3 LOAD: AVG 0.298941 MAX 0.326262 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61025.3 LOAD: AVG 0.298941 MAX 0.316664 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61025.3 LDB: =============== DONE WITH MIGRATION ================ 61025.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47980000 WRITING COORDINATES TO RESTART FILE AT STEP 47980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47980000 -389.708 -243.248 97.0651 -243.248 274.524 -102.885 97.0651 -102.885 -625.732 GPRESSURE: 47980000 -210.507 -346.755 55.9849 -95.3932 216.912 -116.668 -78.6087 -143.565 -695.833 PRESSAVG: 47980000 -5.03446 -63.086 -6.75212 -63.086 -12.1835 -30.9205 -6.75212 -30.9205 -14.7553 GPRESSAVG: 47980000 -2.6852 -63.0114 -8.638 -63.974 -10.4873 -29.8219 -7.46773 -31.2089 -15.0043 TIMING: 47980000 CPU: 61025.7, 0.00894852/step Wall: 61025.7, 0.00894852/step, 5.02112 hours remaining, 3763.128906 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: 47980000 1855.0199 10219.8206 6846.3056 90.5493 -67174.9845 -755.9583 0.0000 0.0000 22140.9089 -26778.3387 312.8844 -48919.2475 -26600.7034 312.1708 -246.9721 -229.8094 311554.6821 -10.6578 -9.3923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47980000 PRESSURE: 47980500 2.6298 185.398 -409.681 185.398 137.36 -64.2322 -409.681 -64.2322 -300.31 GPRESSURE: 47980500 -110.183 45.0464 -371.42 99.9248 280.863 -2.26488 -318.063 220.699 -328.184 PRESSAVG: 47980500 -5.53687 -45.1351 22.3912 -45.1351 -12.3249 -24.1784 22.3912 -24.1784 0.170441 GPRESSAVG: 47980500 -7.28075 -44.9091 23.0638 -45.855 -11.9966 -23.2564 22.7533 -23.6648 1.21276 TIMING: 47980500 CPU: 61030.1, 0.00889419/step Wall: 61030.1, 0.00889419/step, 4.98939 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47980500 1822.8789 10375.9081 6859.7763 80.7596 -67771.9562 -576.4858 0.0000 0.0000 22057.0381 -27152.0810 311.6991 -49209.1191 -26975.5005 311.4998 -53.4400 -52.5013 312267.4136 -5.8971 -6.0215 PRESSURE: 47981000 -624.75 253.594 498.341 253.594 -26.2894 153.471 498.341 153.471 -403.964 GPRESSURE: 47981000 -452.747 270.333 499.568 343.415 -206.193 131.628 701.969 298.048 -274.49 PRESSAVG: 47981000 -21.4111 -45.1761 -30.1828 -45.1761 38.069 -6.90516 -30.1828 -6.90516 34.4163 GPRESSAVG: 47981000 -21.3089 -46.4398 -31.1781 -44.1546 35.356 -7.91986 -27.2548 -6.30844 35.3305 TIMING: 47981000 CPU: 61034.5, 0.00884609/step Wall: 61034.5, 0.00884609/step, 4.96118 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47981000 1871.6721 10466.9341 6804.9547 86.1013 -67668.1093 -729.2946 0.0000 0.0000 22011.5932 -27156.1484 311.0569 -49167.7417 -26984.0313 311.5192 -351.6679 -311.1434 310393.2823 17.0247 16.4592 LDB: ============= START OF LOAD BALANCING ============== 61039.2 LDB: ============== END OF LOAD BALANCING =============== 61039.2 LDB: =============== DONE WITH MIGRATION ================ 61039.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61039.5 LDB: Largest compute 280 load 0.042604 is 14.2% of average load 0.300138 LDB: Average compute 0.011382 is 3.8% of average load 0.300138 LDB: TIME 61039.5 LOAD: AVG 0.300138 MAX 0.333045 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61039.5 LOAD: AVG 0.300138 MAX 0.333045 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61039.5 LOAD: AVG 0.300138 MAX 0.317175 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61039.5 LDB: =============== DONE WITH MIGRATION ================ 61039.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 47981500 -329.532 -94.461 435.678 -94.461 269.701 -226.046 435.678 -226.046 286.237 GPRESSURE: 47981500 -283.98 -7.66718 384.464 -127.51 293.374 -66.2695 354.425 -413.46 269.835 PRESSAVG: 47981500 57.6879 -46.8749 52.6404 -46.8749 -8.32549 -51.4459 52.6404 -51.4459 16.2515 GPRESSAVG: 47981500 55.7007 -46.5243 53.4242 -48.1762 -9.74973 -49.6206 51.4583 -50.6483 17.0417 TIMING: 47981500 CPU: 61039, 0.00890495/step Wall: 61039, 0.00890495/step, 4.99296 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47981500 1866.4398 10360.6357 6859.4046 77.7097 -67666.6473 -716.0376 0.0000 0.0000 21876.9942 -27341.5008 309.1549 -49218.4950 -27171.9942 309.9024 75.4685 93.0764 309787.2112 21.8713 20.9976 PRESSURE: 47982000 -723.197 -155.226 237.562 -155.226 -723.228 53.9475 237.562 53.9475 -350.876 GPRESSURE: 47982000 -772.393 -108.788 171.276 -218.175 -565.991 157.957 275.815 169.374 -446.725 PRESSAVG: 47982000 16.734 6.01652 8.09888 6.01652 -18.5377 4.68871 8.09888 4.68871 18.2384 GPRESSAVG: 47982000 15.6312 4.37486 7.01313 8.53233 -17.7108 3.87097 8.29321 3.70081 18.7176 TIMING: 47982000 CPU: 61043.4, 0.00887376/step Wall: 61043.4, 0.00887376/step, 4.97424 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47982000 1895.5405 10466.3633 6796.8073 82.8906 -67868.8533 -696.0369 0.0000 0.0000 22015.9047 -27307.3836 311.1179 -49323.2884 -27137.2942 309.8838 -599.1002 -595.0360 310146.6737 5.4782 5.5460 PRESSURE: 47982500 -505.968 -413.68 160.104 -413.68 -137.922 -327.852 160.104 -327.852 -174.846 GPRESSURE: 47982500 -596.283 -330.576 193.439 -421.458 -101.936 -326.376 113.16 -436.327 -45.7801 PRESSAVG: 47982500 26.4379 -23.8162 42.0022 -23.8162 23.6583 -14.2754 42.0022 -14.2754 3.91337 GPRESSAVG: 47982500 25.4574 -22.399 42.269 -23.7195 22.4498 -15.6668 42.4724 -16.5077 4.98213 TIMING: 47982500 CPU: 61047.9, 0.00887875/step Wall: 61047.9, 0.00887875/step, 4.9758 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47982500 1885.8088 10317.7399 6807.2730 82.8553 -67627.3968 -832.5260 0.0000 0.0000 21835.8148 -27530.4310 308.5729 -49366.2459 -27363.0113 309.0789 -272.9119 -247.9999 309900.2114 18.0032 17.6298 LDB: ============= START OF LOAD BALANCING ============== 61053.4 LDB: ============== END OF LOAD BALANCING =============== 61053.4 LDB: =============== DONE WITH MIGRATION ================ 61053.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61053.7 LDB: Largest compute 89 load 0.038505 is 12.9% of average load 0.298857 LDB: Average compute 0.011336 is 3.8% of average load 0.298857 LDB: TIME 61053.7 LOAD: AVG 0.298857 MAX 0.32607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61053.7 LOAD: AVG 0.298857 MAX 0.32607 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61053.7 LOAD: AVG 0.298857 MAX 0.316637 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61053.7 LDB: =============== DONE WITH MIGRATION ================ 61053.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 47983000 -500.556 -50.4139 65.773 -50.4139 -231.901 -156.014 65.773 -156.014 355.619 GPRESSURE: 47983000 -481.448 131.632 182.962 -137.416 -165.295 -40.8616 1.16491 -214.97 298.543 PRESSAVG: 47983000 -39.2506 25.3528 24.4382 25.3528 59.4825 -0.577273 24.4382 -0.577273 6.30486 GPRESSAVG: 47983000 -40.6602 27.0095 22.3907 24.1569 59.8857 -1.0909 21.1068 0.208001 4.49422 TIMING: 47983000 CPU: 61052.3, 0.00890001/step Wall: 61052.3, 0.00890001/step, 4.98648 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47983000 1871.2768 10232.9836 6837.8431 88.0623 -67712.6374 -687.3555 0.0000 0.0000 21943.7014 -27426.1257 310.0975 -49369.8271 -27252.7431 308.8158 -125.6125 -116.0666 310600.6489 8.8456 7.9066 PRESSURE: 47983500 -17.2293 300.447 -147.198 300.447 168.253 -62.1282 -147.198 -62.1282 -540.912 GPRESSURE: 47983500 72.0152 204.569 -71.0691 298.024 245.54 99.0145 -211.37 112.059 -616.79 PRESSAVG: 47983500 4.73168 -43.8156 -68.4312 -43.8156 -8.45597 50.8246 -68.4312 50.8246 -5.43013 GPRESSAVG: 47983500 5.4939 -43.5978 -68.7789 -44.9338 -8.47946 52.0417 -64.4541 52.9606 -5.26475 TIMING: 47983500 CPU: 61056.8, 0.00896726/step Wall: 61056.8, 0.00896726/step, 5.02291 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47983500 1860.2466 10326.1566 6840.8745 87.9979 -67671.9934 -650.3830 0.0000 0.0000 21805.8319 -27401.2689 308.1492 -49207.1009 -27231.7163 309.0042 -129.9630 -99.7452 311154.0117 -3.0515 -2.7501 PRESSURE: 47984000 -152.08 -365.161 -30.9174 -365.161 33.9143 -269.429 -30.9174 -269.429 -267.204 GPRESSURE: 47984000 -43.3486 -281.913 -16.2181 -464.196 17.4811 -51.377 -83.4845 -398.171 -231.141 PRESSAVG: 47984000 -38.1286 -22.9585 -21.5016 -22.9585 -12.2623 31.807 -21.5016 31.807 -6.16879 GPRESSAVG: 47984000 -37.5757 -21.5123 -19.6373 -21.6104 -11.9179 30.2909 -22.3534 31.7466 -5.57351 TIMING: 47984000 CPU: 61061.3, 0.00898273/step Wall: 61061.3, 0.00898273/step, 5.03033 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47984000 1824.0483 10376.9843 6801.6797 85.8046 -67758.5982 -632.5146 0.0000 0.0000 22180.7541 -27121.8417 313.4474 -49302.5958 -26950.6292 310.5031 -128.4563 -85.6696 310878.1708 -18.8532 -18.3557 PRESSURE: 47984500 28.8601 367.283 -157.861 367.283 257.352 215.401 -157.861 215.401 -424.791 GPRESSURE: 47984500 149.424 335.667 -187.346 286.625 280.068 33.7061 -179.131 43.7184 -516.286 PRESSAVG: 47984500 -45.4355 8.35196 -46.7807 8.35196 84.0794 16.999 -46.7807 16.999 21.6436 GPRESSAVG: 47984500 -44.5833 9.00508 -46.0697 9.58646 83.3036 19.3154 -46.3939 14.1311 21.2227 TIMING: 47984500 CPU: 61065.8, 0.00893047/step Wall: 61065.8, 0.00893047/step, 4.99982 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47984500 1877.7810 10310.9119 6809.5542 93.1403 -67731.8806 -648.7255 0.0000 0.0000 21926.6436 -27362.5751 309.8565 -49289.2187 -27188.6286 310.6978 -46.1931 -28.9310 310032.4922 20.0958 19.9810 LDB: ============= START OF LOAD BALANCING ============== 61067.7 LDB: ============== END OF LOAD BALANCING =============== 61067.7 LDB: =============== DONE WITH MIGRATION ================ 61067.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61068.1 LDB: Largest compute 280 load 0.040524 is 13.5% of average load 0.301237 LDB: Average compute 0.011394 is 3.8% of average load 0.301237 LDB: TIME 61068.1 LOAD: AVG 0.301237 MAX 0.334241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61068.1 LOAD: AVG 0.301237 MAX 0.334241 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61068.1 LOAD: AVG 0.301237 MAX 0.319181 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61068.1 LDB: =============== DONE WITH MIGRATION ================ 61068.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 47985000 WRITING COORDINATES TO RESTART FILE AT STEP 47985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47985000 424.105 -31.5882 333.192 -31.5882 -176.668 -0.591621 333.192 -0.59162 -442.404 GPRESSURE: 47985000 407.042 -72.2573 283.305 -57.7123 -120.521 -45.452 491.535 -10.4335 -396.706 PRESSAVG: 47985000 -26.3749 46.5635 18.3205 46.5635 8.49229 48.6694 18.3205 48.6694 -9.07906 GPRESSAVG: 47985000 -28.1141 46.8208 19.3728 46.0095 8.4515 49.2824 16.1986 52.5234 -9.84871 TIMING: 47985000 CPU: 61070.3, 0.00900406/step Wall: 61070.3, 0.00900406/step, 5.03977 hours remaining, 3763.128906 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: 47985000 1872.1499 10457.1735 6847.0391 83.9437 -68034.1677 -463.9443 0.0000 0.0000 22034.5388 -27203.2670 311.3812 -49237.8058 -27030.2571 310.4829 -64.9893 -36.7287 310203.7126 -8.9872 -9.8371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47985000 PRESSURE: 47985500 42.8314 -304.798 169.428 -304.798 693.309 168.671 169.428 168.671 -578.875 GPRESSURE: 47985500 174.62 -213.999 114.891 -5.72415 501.893 7.80552 128.829 229.065 -493.393 PRESSAVG: 47985500 83.5424 36.3382 23.2108 36.3382 -87.3542 29.6126 23.2108 29.6126 5.69485 GPRESSAVG: 47985500 83.8016 36.1514 24.7821 36.3912 -86.9794 30.0464 22.4501 28.5531 6.7565 TIMING: 47985500 CPU: 61074.7, 0.00888657/step Wall: 61074.7, 0.00888657/step, 4.97277 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47985500 1849.8664 10367.9789 6898.7357 86.8056 -67842.0366 -526.7781 0.0000 0.0000 21965.8914 -27199.5368 310.4111 -49165.4282 -27028.6329 311.2339 52.4215 61.0399 311304.2448 0.6277 1.1929 PRESSURE: 47986000 305.918 388.269 202.429 388.269 -241.311 327.487 202.429 327.487 167.03 GPRESSURE: 47986000 302.524 305.16 39.5231 272.87 -254.206 218.673 278.514 309.03 227.684 PRESSAVG: 47986000 -45.6627 28.9004 48.2791 28.9004 8.7739 3.79171 48.2791 3.79171 -25.3017 GPRESSAVG: 47986000 -46.2806 28.1364 48.9894 26.4149 7.84835 3.62951 49.0397 5.21979 -24.6408 TIMING: 47986000 CPU: 61079.1, 0.00888313/step Wall: 61079.1, 0.00888313/step, 4.96962 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47986000 1887.9576 10308.8447 6837.1077 76.8354 -67940.4427 -510.9726 0.0000 0.0000 22209.2304 -27131.4395 313.8498 -49340.6699 -26955.9179 310.6974 77.2123 92.0004 310165.0254 -20.7302 -21.0243 LDB: ============= START OF LOAD BALANCING ============== 61082 LDB: ============== END OF LOAD BALANCING =============== 61082 LDB: =============== DONE WITH MIGRATION ================ 61082 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61082.3 LDB: Largest compute 280 load 0.039620 is 13.2% of average load 0.300344 LDB: Average compute 0.011393 is 3.8% of average load 0.300344 LDB: TIME 61082.3 LOAD: AVG 0.300344 MAX 0.32361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61082.3 LOAD: AVG 0.300344 MAX 0.32361 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61082.3 LOAD: AVG 0.300344 MAX 0.317907 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61082.3 LDB: =============== DONE WITH MIGRATION ================ 61082.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 47986500 -66.7816 -352.878 273.305 -352.878 -175.286 -280.779 273.305 -280.779 -506.107 GPRESSURE: 47986500 -79.3704 -295.631 353.261 -316.66 -116.867 -409.079 97.2751 -262.143 -495.42 PRESSAVG: 47986500 -22.4258 -17.0378 22.168 -17.0378 -39.018 18.9393 22.168 18.9393 21.7703 GPRESSAVG: 47986500 -22.6191 -16.8604 21.5632 -16.882 -37.7547 17.1661 21.7276 19.4071 20.3492 TIMING: 47986500 CPU: 61083.6, 0.00887502/step Wall: 61083.6, 0.00887502/step, 4.96385 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47986500 1871.8550 10293.2117 6878.4572 98.2149 -67847.0210 -643.1590 0.0000 0.0000 21943.0255 -27405.4157 310.0880 -49348.4412 -27235.5512 310.6658 -249.3917 -230.5525 310576.9645 -13.2245 -13.3415 PRESSURE: 47987000 -812.267 184.937 -24.4783 184.937 -128.988 44.0102 -24.4783 44.0102 -155.478 GPRESSURE: 47987000 -668.931 8.21752 -93.8133 320.89 -245.201 107.334 97.1397 -302.779 -149.964 PRESSAVG: 47987000 -7.66414 35.4154 -11.9437 35.4154 -82.2955 12.5603 -11.9437 12.5603 0.34253 GPRESSAVG: 47987000 -7.64209 36.7683 -11.6495 36.9648 -81.5546 14.7496 -12.8089 11.0538 0.0107849 TIMING: 47987000 CPU: 61088, 0.00888823/step Wall: 61088, 0.00888823/step, 4.97 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47987000 1909.4159 10398.3542 6882.7694 84.4331 -68016.1005 -631.5298 0.0000 0.0000 22077.0567 -27295.6011 311.9820 -49372.6578 -27127.6362 308.8900 -365.5776 -354.6990 309536.9552 -29.8724 -29.7286 PRESSURE: 47987500 -530.358 -102.164 -281.593 -102.164 -191.372 207.57 -281.593 207.57 -380.624 GPRESSURE: 47987500 -410.01 -190.642 -202.359 -42.695 -391.786 70.0367 -270.829 232.164 -264.238 PRESSAVG: 47987500 57.5947 29.1689 50.6534 29.1689 -65.1342 5.76141 50.6534 5.76141 12.6739 GPRESSAVG: 47987500 56.5389 29.8112 50.4199 28.6559 -65.5254 3.82554 50.6216 7.09254 15.0653 TIMING: 47987500 CPU: 61092.5, 0.00887892/step Wall: 61092.5, 0.00887892/step, 4.96356 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47987500 1911.1147 10355.8394 6858.8728 75.2977 -67482.6316 -814.3459 0.0000 0.0000 21978.4058 -27117.4470 310.5880 -49095.8529 -26941.1622 311.2658 -367.4513 -355.3446 310716.2850 1.7114 2.0263 LDB: ============= START OF LOAD BALANCING ============== 61096.2 LDB: ============== END OF LOAD BALANCING =============== 61096.2 LDB: =============== DONE WITH MIGRATION ================ 61096.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61096.6 LDB: Largest compute 280 load 0.039566 is 13.2% of average load 0.300537 LDB: Average compute 0.011396 is 3.8% of average load 0.300537 LDB: TIME 61096.6 LOAD: AVG 0.300537 MAX 0.323335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61096.6 LOAD: AVG 0.300537 MAX 0.323335 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61096.6 LOAD: AVG 0.300537 MAX 0.318434 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61096.6 LDB: =============== DONE WITH MIGRATION ================ 61096.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47988000 -378.699 76.1116 -26.2158 76.1116 -336.093 -5.70736 -26.2158 -5.70736 30.1706 GPRESSURE: 47988000 -275.245 313.868 -54.9003 17.6174 -308.746 -22.9647 33.4001 35.8733 -95.9587 PRESSAVG: 47988000 -29.0902 -45.0446 33.5603 -45.0446 54.5807 -21.4431 33.5603 -21.4431 -2.31283 GPRESSAVG: 47988000 -29.8613 -45.7815 34.8133 -43.4947 54.4674 -22.3487 34.2433 -22.1389 -3.06131 TIMING: 47988000 CPU: 61096.9, 0.00893713/step Wall: 61096.9, 0.00893713/step, 4.99486 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47988000 1874.8694 10335.0469 6879.5546 89.2813 -67798.7431 -559.6874 0.0000 0.0000 22097.3560 -27082.3222 312.2689 -49179.6783 -26897.8980 310.8629 -228.2073 -226.6499 311589.9559 7.7259 7.1816 PRESSURE: 47988500 -98.7158 -481.755 -143.886 -481.755 -528.66 -82.473 -143.886 -82.473 355.675 GPRESSURE: 47988500 0.928647 -216.959 -109.151 -167.33 -497.777 -184.294 -104.688 -110.692 294.529 PRESSAVG: 47988500 -35.6214 -64.7875 -0.583316 -64.7875 46.6209 -1.2512 -0.583316 -1.2512 -13.7579 GPRESSAVG: 47988500 -37.2308 -65.2752 -1.34898 -65.4325 44.2833 -1.42216 0.421605 -2.18066 -14.58 TIMING: 47988500 CPU: 61101.4, 0.00893052/step Wall: 61101.4, 0.00893052/step, 4.98993 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47988500 1829.9159 10400.6916 6900.5174 85.7773 -67621.4370 -778.4817 0.0000 0.0000 21988.4371 -27194.5793 310.7297 -49183.0164 -27027.1720 310.8860 -90.5669 -67.4398 310442.3136 -0.9195 -2.5092 PRESSURE: 47989000 -14.79 153.942 -391.728 153.942 111.38 -234.362 -391.728 -234.362 -721.988 GPRESSURE: 47989000 26.0495 27.6723 -449.452 236.453 34.7577 -268.853 -212.8 -118.397 -652.766 PRESSAVG: 47989000 16.7863 -43.6341 2.30727 -43.6341 -2.98081 -32.0178 2.30727 -32.0178 43.5732 GPRESSAVG: 47989000 15.9831 -42.1576 2.6968 -45.4268 -2.75675 -31.6213 -1.69104 -32.93 44.1027 TIMING: 47989000 CPU: 61105.9, 0.00893615/step Wall: 61105.9, 0.00893615/step, 4.99183 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47989000 1843.7963 10514.2531 6862.2386 85.7310 -67640.0821 -799.4919 0.0000 0.0000 22015.2859 -27118.2691 311.1091 -49133.5550 -26959.6020 310.3575 -208.4661 -197.3198 310591.0444 19.1262 19.1097 LDB: ============= START OF LOAD BALANCING ============== 61110.5 LDB: ============== END OF LOAD BALANCING =============== 61110.5 LDB: =============== DONE WITH MIGRATION ================ 61110.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61110.8 LDB: Largest compute 280 load 0.040569 is 13.5% of average load 0.299453 LDB: Average compute 0.011342 is 3.8% of average load 0.299453 LDB: TIME 61110.8 LOAD: AVG 0.299453 MAX 0.320375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61110.8 LOAD: AVG 0.299453 MAX 0.320375 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61110.8 LOAD: AVG 0.299453 MAX 0.31729 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61110.8 LDB: =============== DONE WITH MIGRATION ================ 61110.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47989500 173.757 -43.6121 -221.945 -43.6121 276.305 -399.455 -221.945 -399.455 -246.037 GPRESSURE: 47989500 10.9016 173.77 -364.725 -5.52434 381.678 -395.415 -201.333 -341.889 -161.592 PRESSAVG: 47989500 0.175647 -109.566 13.1613 -109.566 21.4092 -12.9791 13.1613 -12.9791 -7.77015 GPRESSAVG: 47989500 -0.438166 -108.365 13.9966 -109.116 21.1436 -11.7083 16.1289 -12.9442 -7.6293 TIMING: 47989500 CPU: 61110.3, 0.00888872/step Wall: 61110.3, 0.00888872/step, 4.9641 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47989500 1822.8299 10375.2888 6880.2440 77.3858 -67476.5967 -621.9332 0.0000 0.0000 22085.9360 -26856.8454 312.1075 -48942.7814 -26686.5178 311.0820 68.0084 76.9962 311054.2100 4.6049 4.3587 WRITING COORDINATES TO DCD FILE AT STEP 47990000 WRITING COORDINATES TO RESTART FILE AT STEP 47990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47990000 131.427 -10.0345 327.462 -10.0345 -876.619 -466.397 327.462 -466.397 306.182 GPRESSURE: 47990000 225.901 -50.2129 259.006 -166.05 -755.082 -358.489 200.053 -378.733 153.097 PRESSAVG: 47990000 25.3563 -33.8019 14.9199 -33.8019 14.4509 33.7807 14.9199 33.7807 -12.3313 GPRESSAVG: 47990000 25.7588 -33.3566 16.3491 -34.6059 15.2587 33.8539 15.2522 33.6291 -13.6483 TIMING: 47990000 CPU: 61114.8, 0.00893473/step Wall: 61114.8, 0.00893473/step, 4.98856 hours remaining, 3763.128906 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: 47990000 1906.4519 10492.0050 6829.3736 75.5738 -67449.9405 -774.9830 0.0000 0.0000 22070.4074 -26851.1117 311.8881 -48921.5191 -26674.3746 311.4131 -146.3364 -125.3613 311519.2783 9.1587 9.1231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47990000 PRESSURE: 47990500 452.357 -416.384 571.228 -416.384 119.818 -70.6627 571.228 -70.6627 340.485 GPRESSURE: 47990500 471.387 -393.851 623.482 -390.413 101.785 -122.727 466.173 -190.842 438.597 PRESSAVG: 47990500 -24.1113 -45.442 -1.60249 -45.442 31.8725 28.3031 -1.60249 28.3031 -26.0443 GPRESSAVG: 47990500 -24.99 -45.6808 -2.64452 -45.4535 32.4175 26.287 -1.04253 29.6376 -26.9852 TIMING: 47990500 CPU: 61119.2, 0.00891097/step Wall: 61119.2, 0.00891097/step, 4.97405 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47990500 1883.2449 10379.4198 6901.7720 86.8658 -67495.8770 -707.8220 0.0000 0.0000 22051.0378 -26901.3587 311.6144 -48952.3965 -26727.3440 311.7142 304.2202 337.2561 311180.7206 -6.0944 -6.5192 LDB: ============= START OF LOAD BALANCING ============== 61124.7 LDB: ============== END OF LOAD BALANCING =============== 61124.7 LDB: =============== DONE WITH MIGRATION ================ 61124.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61125.1 LDB: Largest compute 280 load 0.042750 is 14.3% of average load 0.299578 LDB: Average compute 0.011338 is 3.8% of average load 0.299578 LDB: TIME 61125.1 LOAD: AVG 0.299578 MAX 0.322838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61125.1 LOAD: AVG 0.299578 MAX 0.322838 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61125.1 LOAD: AVG 0.299578 MAX 0.317372 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61125.1 LDB: =============== DONE WITH MIGRATION ================ 61125.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 47991000 184.259 229.413 279.393 229.413 -198.214 173.387 279.393 173.387 -92.808 GPRESSURE: 47991000 270.379 210.323 429.649 185.206 -288.92 255.974 69.4468 144.323 -83.2237 PRESSAVG: 47991000 -20.2627 -38.2448 4.75457 -38.2448 28.0563 8.65377 4.75457 8.65377 -22.3496 GPRESSAVG: 47991000 -19.4369 -40.5974 4.80767 -35.5722 30.3434 9.77813 4.16038 8.42088 -21.8497 TIMING: 47991000 CPU: 61123.7, 0.00888753/step Wall: 61123.7, 0.00888754/step, 4.95974 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47991000 1905.1466 10359.6332 6862.2388 77.4982 -67454.0844 -778.7604 0.0000 0.0000 21972.4365 -27055.8914 310.5036 -49028.3279 -26870.1225 311.2095 -35.5875 -33.9215 311611.2152 -4.8520 -3.6478 PRESSURE: 47991500 -669.624 -66.2644 86.6471 -66.2644 -498.173 168.019 86.6471 168.019 -209.786 GPRESSURE: 47991500 -662.473 -44.8626 56.3678 -5.04324 -341.435 168.428 -25.806 1.10025 -302.32 PRESSAVG: 47991500 -18.8125 -69.562 80.7977 -69.562 15.9245 -6.53723 80.7977 -6.53723 13.8871 GPRESSAVG: 47991500 -18.9439 -68.9541 79.823 -70.4357 15.5872 -6.38797 80.3356 -8.87921 11.9091 TIMING: 47991500 CPU: 61128.1, 0.00880254/step Wall: 61128.1, 0.00880254/step, 4.91108 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47991500 1929.5764 10297.4000 6929.8906 79.3646 -67706.8690 -630.4481 0.0000 0.0000 22102.2123 -26998.8734 312.3375 -49101.0857 -26827.8198 311.0148 -459.1944 -435.4094 310975.8741 3.6664 2.8508 PRESSURE: 47992000 -726.92 230.133 -63.8613 230.133 -279.245 509.008 -63.8613 509.008 -516.981 GPRESSURE: 47992000 -678.154 245.171 32.7934 372.465 -360.068 322.513 79.0712 676.259 -408.496 PRESSAVG: 47992000 21.547 -34.2821 -0.527769 -34.2821 -4.47633 -2.3289 -0.527769 -2.3289 -20.0377 GPRESSAVG: 47992000 20.2425 -32.9838 -2.226 -35.6724 -3.99759 -2.69391 3.53633 -1.13858 -19.4557 TIMING: 47992000 CPU: 61132.5, 0.00883103/step Wall: 61132.5, 0.00883103/step, 4.92575 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47992000 1844.4207 10306.8615 6934.5342 89.3928 -67681.2122 -767.6575 0.0000 0.0000 22127.4926 -27146.1679 312.6948 -49273.6605 -26981.5490 310.8388 -507.7153 -482.2396 310116.1335 -0.9890 -1.0703 PRESSURE: 47992500 323.514 10.9338 421.927 10.9338 123.326 308.333 421.927 308.333 147.037 GPRESSURE: 47992500 275.458 -126.67 179.066 164.64 309.027 314.112 467.377 204.434 92.0194 PRESSAVG: 47992500 3.00975 -61.2976 35.5734 -61.2976 -34.9073 35.6576 35.5734 35.6576 -9.95119 GPRESSAVG: 47992500 4.16462 -63.5851 36.0827 -57.8696 -33.9732 37.7886 36.5756 33.6293 -10.5743 TIMING: 47992500 CPU: 61136.9, 0.00884996/step Wall: 61136.9, 0.00884996/step, 4.93508 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47992500 1860.7976 10295.5590 6851.7013 84.7885 -67777.9979 -599.3236 0.0000 0.0000 22089.1367 -27195.3384 312.1527 -49284.4751 -27024.5562 310.0297 197.9587 225.5016 309107.1239 -13.9496 -13.4610 LDB: ============= START OF LOAD BALANCING ============== 61138.9 LDB: ============== END OF LOAD BALANCING =============== 61138.9 LDB: =============== DONE WITH MIGRATION ================ 61138.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61139.2 LDB: Largest compute 280 load 0.044782 is 14.9% of average load 0.300680 LDB: Average compute 0.011380 is 3.8% of average load 0.300680 LDB: TIME 61139.2 LOAD: AVG 0.30068 MAX 0.322376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61139.2 LOAD: AVG 0.30068 MAX 0.322376 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61139.2 LOAD: AVG 0.30068 MAX 0.318701 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61139.2 LDB: =============== DONE WITH MIGRATION ================ 61139.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 47993000 344.625 218.456 -161.628 218.456 -332.079 273.266 -161.628 273.266 451.423 GPRESSURE: 47993000 425.411 122.007 -323.32 235.94 -299.43 87.6585 -62.0596 274.71 413.634 PRESSAVG: 47993000 -11.2667 -45.8979 94.1104 -45.8979 71.7799 61.1939 94.1104 61.1939 10.6966 GPRESSAVG: 47993000 -10.0458 -44.6629 92.8515 -46.9442 71.863 58.3218 93.3883 59.9099 9.62183 TIMING: 47993000 CPU: 61141.3, 0.00879704/step Wall: 61141.3, 0.00879704/step, 4.90435 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47993000 1808.9650 10387.1612 6889.8762 82.0766 -67751.9738 -551.1375 0.0000 0.0000 21860.4675 -27274.5648 308.9213 -49135.0322 -27113.2958 309.6243 154.6565 179.8716 310582.2459 23.7366 23.8130 PRESSURE: 47993500 -175.903 162.036 -210.168 162.036 -703.722 94.5075 -210.168 94.5075 -157.803 GPRESSURE: 47993500 -34.3251 261.972 -163.763 297.984 -633.698 43.272 0.0247819 191.236 -232.174 PRESSAVG: 47993500 2.21855 -27.9396 -6.31095 -27.9396 44.6906 -17.8057 -6.31095 -17.8057 -9.71299 GPRESSAVG: 47993500 1.12553 -28.0258 -6.65915 -26.2449 45.6595 -16.1774 -5.50007 -18.241 -9.03848 TIMING: 47993500 CPU: 61145.7, 0.00883909/step Wall: 61145.7, 0.00883909/step, 4.92656 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47993500 1888.6415 10223.4168 6884.3859 81.7344 -67342.0745 -844.9782 0.0000 0.0000 21863.1189 -27245.7551 308.9588 -49108.8740 -27067.8249 308.3093 -345.8095 -300.0655 310915.4883 12.3987 12.5822 PRESSURE: 47994000 -271.417 198.837 207.604 198.837 -422.297 96.859 207.604 96.859 -13.93 GPRESSURE: 47994000 -230.818 114.211 127.33 100.668 -305.18 159.528 92.202 -2.48112 -62.7866 PRESSAVG: 47994000 -27.6292 15.6021 46.525 15.6021 -5.53975 19.6084 46.525 19.6084 -31.2787 GPRESSAVG: 47994000 -28.2078 17.2304 46.3384 11.1675 -5.95099 18.3666 46.4168 19.7625 -30.4949 TIMING: 47994000 CPU: 61150.2, 0.00893155/step Wall: 61150.2, 0.00893155/step, 4.97686 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47994000 1889.3863 10310.2850 6847.9653 88.0402 -67636.5389 -620.0431 0.0000 0.0000 21899.1114 -27221.7939 309.4674 -49120.9053 -27055.1501 310.0014 -235.8815 -199.5949 311161.9253 -21.4825 -21.5512 LDB: ============= START OF LOAD BALANCING ============== 61153 LDB: ============== END OF LOAD BALANCING =============== 61153 LDB: =============== DONE WITH MIGRATION ================ 61153 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61153.4 LDB: Largest compute 280 load 0.037721 is 12.6% of average load 0.300545 LDB: Average compute 0.011379 is 3.8% of average load 0.300545 LDB: TIME 61153.4 LOAD: AVG 0.300545 MAX 0.327536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61153.4 LOAD: AVG 0.300545 MAX 0.327536 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61153.4 LOAD: AVG 0.300545 MAX 0.317996 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61153.4 LDB: =============== DONE WITH MIGRATION ================ 61153.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 47994500 123.7 224.629 -286.129 224.629 317.511 -26.9395 -286.129 -26.9395 95.746 GPRESSURE: 47994500 138.592 161.588 -228.261 66.289 319.809 54.5583 -45.4452 16.877 103.327 PRESSAVG: 47994500 -14.2036 -2.34533 73.9675 -2.34533 34.4364 51.6591 73.9675 51.6591 -9.55213 GPRESSAVG: 47994500 -15.8809 -1.79929 73.9494 -3.84646 35.0665 51.3145 74.3673 53.3809 -8.74253 TIMING: 47994500 CPU: 61154.6, 0.00886716/step Wall: 61154.6, 0.00886716/step, 4.93975 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47994500 1877.2089 10329.9225 6848.2213 88.6219 -67977.0787 -366.8153 0.0000 0.0000 22000.5220 -27199.3973 310.9005 -49199.9193 -27026.2164 310.6127 178.9854 187.2425 311141.3510 3.5602 3.4810 WRITING COORDINATES TO DCD FILE AT STEP 47995000 WRITING COORDINATES TO RESTART FILE AT STEP 47995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47995000 -95.0783 -95.1074 -9.39983 -95.1074 152.249 101.419 -9.39983 101.419 -682.827 GPRESSURE: 47995000 -198.503 -99.5124 23.5392 -70.3439 282.993 -116.998 16.6014 183.641 -597.707 PRESSAVG: 47995000 -20.4586 13.0947 74.2794 13.0947 29.8517 29.1779 74.2794 29.1779 8.34694 GPRESSAVG: 47995000 -19.4292 10.1837 74.9352 12.1187 28.3523 29.8057 73.3963 28.241 8.05325 TIMING: 47995000 CPU: 61159.1, 0.00885181/step Wall: 61159.1, 0.00885181/step, 4.92996 hours remaining, 3763.128906 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: 47995000 1881.1688 10395.8659 6793.8814 84.3073 -67566.2381 -679.2147 0.0000 0.0000 21792.8495 -27297.3800 307.9658 -49090.2295 -27123.2376 309.9837 -208.5523 -171.0721 311171.6578 5.9133 5.6588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47995000 PRESSURE: 47995500 -556.263 1.39103 -66.7018 1.39103 -183.322 -61.6026 -66.7018 -61.6026 -590.35 GPRESSURE: 47995500 -596.124 60.3413 -201.634 186.962 -118.764 -46.6897 32.8529 -18.7152 -506.565 PRESSAVG: 47995500 -66.305 22.1335 -6.30055 22.1335 97.5651 8.1957 -6.30055 8.1957 18.1824 GPRESSAVG: 47995500 -66.3975 21.6312 -6.21186 21.7498 98.468 9.3489 -4.14561 8.5894 18.8803 TIMING: 47995500 CPU: 61163.5, 0.00891344/step Wall: 61163.5, 0.00891344/step, 4.96305 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47995500 1861.5686 10396.9654 6884.5685 87.3330 -67459.2273 -920.2176 0.0000 0.0000 21851.2973 -27297.7121 308.7917 -49149.0094 -27113.7105 309.4972 -443.3120 -407.1512 310772.6583 16.4808 16.9836 LDB: ============= START OF LOAD BALANCING ============== 61167.2 LDB: ============== END OF LOAD BALANCING =============== 61167.2 LDB: =============== DONE WITH MIGRATION ================ 61167.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61167.6 LDB: Largest compute 2535 load 0.039580 is 13.2% of average load 0.299122 LDB: Average compute 0.011322 is 3.8% of average load 0.299122 LDB: TIME 61167.6 LOAD: AVG 0.299122 MAX 0.324977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61167.6 LOAD: AVG 0.299122 MAX 0.324977 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61167.6 LOAD: AVG 0.299122 MAX 0.316727 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61167.6 LDB: =============== DONE WITH MIGRATION ================ 61167.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 47996000 -156.511 -14.7478 60.3877 -14.7478 419.701 -93.8834 60.3877 -93.8834 887.93 GPRESSURE: 47996000 -20.4345 -62.5229 -143.951 -5.75332 375.887 -212.076 -78.3632 52.6136 794.757 PRESSAVG: 47996000 -75.5719 -8.61627 15.2257 -8.61627 57.5042 -31.4796 15.2257 -31.4796 21.4472 GPRESSAVG: 47996000 -75.3513 -9.23845 13.2496 -7.72935 56.6449 -34.3848 13.7728 -28.4139 20.4544 TIMING: 47996000 CPU: 61168, 0.00886045/step Wall: 61168, 0.00886045/step, 4.93232 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47996000 1875.2190 10364.6359 6789.3593 95.3132 -67724.6263 -573.9846 0.0000 0.0000 22029.7704 -27144.3131 311.3138 -49174.0835 -26968.3251 309.9320 383.7066 383.4030 310968.4216 1.1265 0.5827 PRESSURE: 47996500 129.939 150.27 -9.86608 150.27 -183.899 -161.13 -9.86608 -161.13 -381.251 GPRESSURE: 47996500 91.2424 116.707 -86.4953 113.988 -119.18 36.9223 -126.615 -206.589 -418.598 PRESSAVG: 47996500 -44.0579 -30.917 -10.2644 -30.917 50.3369 59.1848 -10.2644 59.1848 42.5506 GPRESSAVG: 47996500 -43.6431 -28.3202 -10.1812 -31.1616 50.4655 60.0593 -10.8435 56.9926 39.9061 TIMING: 47996500 CPU: 61172.4, 0.00888621/step Wall: 61172.4, 0.00888621/step, 4.94542 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47996500 1911.2636 10343.5444 6883.8538 88.3750 -67540.8038 -686.4917 0.0000 0.0000 21969.5471 -27030.7116 310.4628 -49000.2587 -26859.9213 311.0561 -145.0701 -148.8451 311291.0591 16.2765 15.5762 PRESSURE: 47997000 -1040.52 295.007 9.36643 295.007 -250.663 -54.5966 9.36643 -54.5966 -56.6178 GPRESSURE: 47997000 -825.813 216.973 253.487 268.967 -378.359 -98.4711 119.681 -46.5406 -108.633 PRESSAVG: 47997000 -23.2475 -10.0448 -63.6262 -10.0448 27.3686 40.0327 -63.6262 40.0327 -35.9218 GPRESSAVG: 47997000 -23.1336 -12.7927 -62.6388 -8.77244 26.3974 39.7161 -64.9914 39.6433 -35.421 TIMING: 47997000 CPU: 61176.8, 0.00889443/step Wall: 61176.8, 0.00889443/step, 4.94876 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47997000 1929.0203 10463.6658 6822.8463 87.8480 -67283.5616 -950.7084 0.0000 0.0000 22045.7147 -26885.1748 311.5391 -48930.8896 -26715.0014 311.3954 -449.2656 -437.6017 311503.0499 -10.6002 -10.7191 LDB: ============= START OF LOAD BALANCING ============== 61181.5 LDB: ============== END OF LOAD BALANCING =============== 61181.5 LDB: =============== DONE WITH MIGRATION ================ 61181.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61181.8 LDB: Largest compute 280 load 0.041095 is 13.7% of average load 0.299216 LDB: Average compute 0.011344 is 3.8% of average load 0.299216 LDB: TIME 61181.8 LOAD: AVG 0.299216 MAX 0.320886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61181.8 LOAD: AVG 0.299216 MAX 0.320886 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61181.8 LOAD: AVG 0.299216 MAX 0.317071 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61181.8 LDB: =============== DONE WITH MIGRATION ================ 61181.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 47997500 -236.29 180.295 108.903 180.295 295.235 112.888 108.903 112.888 217.695 GPRESSURE: 47997500 -72.4523 94.5428 194.446 47.7365 197.425 -15.9979 2.36242 161.042 229.142 PRESSAVG: 47997500 -0.593451 4.24073 -42.4653 4.24073 10.5691 31.6365 -42.4653 31.6365 -26.7782 GPRESSAVG: 47997500 -0.174368 3.78225 -42.9834 5.77327 9.03239 31.2626 -43.6097 32.2277 -24.7079 TIMING: 47997500 CPU: 61181.3, 0.00891298/step Wall: 61181.3, 0.00891298/step, 4.95785 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47997500 1902.7474 10338.1920 6830.5411 92.1800 -67461.9093 -706.2915 0.0000 0.0000 22146.0575 -26858.4829 312.9571 -49004.5404 -26683.2344 311.4926 92.2135 118.0380 312105.6390 -5.6009 -5.2833 PRESSURE: 47998000 -543.549 77.5271 -217.42 77.5271 -656.827 349.059 -217.42 349.059 2.5999 GPRESSURE: 47998000 -319.526 -168.014 -271.401 174.026 -682.243 287.851 -138.045 288.76 -150.215 PRESSAVG: 47998000 3.80407 -38.4388 9.76802 -38.4388 -2.62983 90.7931 9.76802 90.7931 -12.0798 GPRESSAVG: 47998000 1.35729 -37.5589 9.72924 -36.9446 -1.38228 91.0021 11.4994 90.5529 -11.7416 TIMING: 47998000 CPU: 61185.7, 0.00885645/step Wall: 61185.7, 0.00885645/step, 4.92517 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47998000 1879.1813 10477.1388 6833.1017 81.7223 -67683.9242 -620.5315 0.0000 0.0000 22017.5777 -27015.7340 311.1415 -49033.3117 -26846.6733 311.2099 -399.2586 -383.9946 310988.3235 -3.6352 -3.9222 PRESSURE: 47998500 102.663 -391.488 12.6919 -391.488 -152.011 189.046 12.6919 189.046 443.349 GPRESSURE: 47998500 57.2061 -273.829 65.0928 -64.6465 -86.5221 195.794 97.9371 76.3383 482.45 PRESSAVG: 47998500 16.1786 -23.6173 47.1419 -23.6173 33.8758 18.9532 47.1419 18.9532 4.55366 GPRESSAVG: 47998500 17.4671 -23.9575 46.8105 -24.2397 33.2224 20.0012 44.8247 18.4845 3.56719 TIMING: 47998500 CPU: 61190.2, 0.00888279/step Wall: 61190.2, 0.00888279/step, 4.93858 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47998500 1799.2722 10275.4160 6826.9589 79.3117 -67504.3585 -670.1040 0.0000 0.0000 21879.2562 -27314.2475 309.1868 -49193.5037 -27137.2944 310.5384 131.3337 151.0448 310987.9114 18.2027 18.0856 LDB: ============= START OF LOAD BALANCING ============== 61195.7 LDB: ============== END OF LOAD BALANCING =============== 61195.7 LDB: =============== DONE WITH MIGRATION ================ 61195.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61196 LDB: Largest compute 108 load 0.039591 is 13.2% of average load 0.299693 LDB: Average compute 0.011357 is 3.8% of average load 0.299693 LDB: TIME 61196 LOAD: AVG 0.299693 MAX 0.322767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61196 LOAD: AVG 0.299693 MAX 0.322767 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61196 LOAD: AVG 0.299693 MAX 0.317274 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61196 LDB: =============== DONE WITH MIGRATION ================ 61196 Info: useSync: 1 useProxySync: 0 PRESSURE: 47999000 217.141 -59.5798 -447.61 -59.5798 38.6414 109.369 -447.61 109.369 162.329 GPRESSURE: 47999000 113.754 -150.141 -425.826 -86.8018 185.419 26.1968 -333.105 49.0392 180.525 PRESSAVG: 47999000 -58.9872 22.8594 20.653 22.8594 67.5398 52.308 20.653 52.308 4.66881 GPRESSAVG: 47999000 -57.5502 22.0908 18.1286 21.7878 69.7271 48.9789 23.1714 53.1691 6.07735 TIMING: 47999000 CPU: 61194.6, 0.00889765/step Wall: 61194.6, 0.00889765/step, 4.94561 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47999000 1802.7143 10415.5727 6864.2758 88.2934 -67523.9083 -754.9312 0.0000 0.0000 21880.8581 -27227.1252 309.2095 -49107.9833 -27061.9568 310.5719 139.3702 159.8990 313093.7071 4.4071 6.0848 PRESSURE: 47999500 -823.61 142.345 157.181 142.345 -172.232 -175.976 157.181 -175.976 -274.356 GPRESSURE: 47999500 -690.81 0.546508 281.61 88.0462 -328.173 -144.189 45.699 -169.853 -216.012 PRESSAVG: 47999500 27.7309 9.90807 -36.283 9.90807 9.5836 69.446 -36.283 69.446 -4.18072 GPRESSAVG: 47999500 26.6577 7.88587 -35.1095 12.074 8.79509 69.2636 -36.232 67.5655 -4.47415 TIMING: 47999500 CPU: 61199.1, 0.00887396/step Wall: 61199.1, 0.00887396/step, 4.93121 hours remaining, 3763.128906 MB of memory in use. ENERGY: 47999500 1893.8356 10367.0874 6833.7007 79.7475 -67611.7303 -737.1777 0.0000 0.0000 22121.4088 -27053.1279 312.6088 -49174.5368 -26888.3323 311.0694 -423.3992 -411.6647 311220.0352 11.0446 10.3262 WRITING COORDINATES TO DCD FILE AT STEP 48000000 WRITING COORDINATES TO RESTART FILE AT STEP 48000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48000000 292.55 185.912 104.342 185.912 -1047.64 -161.88 104.342 -161.88 194.84 GPRESSURE: 48000000 212.964 119.614 0.951746 205.333 -966.838 -361.286 233.08 -72.5095 292.684 PRESSAVG: 48000000 47.9731 31.1317 6.80952 31.1317 -101.95 12.5951 6.80952 12.5951 -1.1252 GPRESSAVG: 48000000 46.709 29.6787 4.27951 30.7535 -101.321 11.9492 5.80609 13.5629 -2.14427 TIMING: 48000000 CPU: 61203.5, 0.00890299/step Wall: 61203.5, 0.00890298/step, 4.9461 hours remaining, 3763.128906 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: 48000000 1876.1735 10454.5631 6837.7984 89.3758 -67748.9031 -668.6570 0.0000 0.0000 22059.1201 -27100.5292 311.7286 -49159.6492 -26926.9301 311.6682 -186.7484 -153.7297 310362.7298 -18.3674 -18.9188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000000 PRESSURE: 48000500 348.553 82.693 138.806 82.693 456.979 -217.718 138.806 -217.718 121.763 GPRESSURE: 48000500 317.489 72.7553 357.918 -108.765 415.005 -123.723 118.357 -212.786 233.194 PRESSAVG: 48000500 17.6875 -5.08385 43.0165 -5.08385 -91.4291 -36.8998 43.0165 -36.8998 25.3187 GPRESSAVG: 48000500 19.7671 -2.69081 44.6787 -7.09875 -92.6047 -36.3528 44.379 -33.7608 26.4375 TIMING: 48000500 CPU: 61207.9, 0.00886348/step Wall: 61207.9, 0.00886348/step, 4.92293 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48000500 1876.1028 10395.0302 6839.0011 74.9239 -67702.3612 -547.8033 0.0000 0.0000 22074.6197 -26990.4868 311.9476 -49065.1065 -26815.1843 311.9769 309.0984 321.8959 310440.9223 -16.1410 -15.4667 LDB: ============= START OF LOAD BALANCING ============== 61209.9 LDB: ============== END OF LOAD BALANCING =============== 61209.9 LDB: =============== DONE WITH MIGRATION ================ 61209.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61210.2 LDB: Largest compute 280 load 0.041616 is 13.9% of average load 0.300349 LDB: Average compute 0.011371 is 3.8% of average load 0.300349 LDB: TIME 61210.2 LOAD: AVG 0.300349 MAX 0.322646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61210.2 LOAD: AVG 0.300349 MAX 0.322646 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61210.2 LOAD: AVG 0.300349 MAX 0.317713 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61210.2 LDB: =============== DONE WITH MIGRATION ================ 61210.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48001000 -525.438 -17.5567 282.954 -17.5567 -324.235 -264.872 282.954 -264.872 -792.688 GPRESSURE: 48001000 -527.756 -118.139 216.418 -33.6622 -229.069 -174.209 361.485 1.98979 -831.141 PRESSAVG: 48001000 -32.1997 3.93061 23.9702 3.93061 -6.7385 19.5223 23.9702 19.5223 -7.32419 GPRESSAVG: 48001000 -30.7256 2.20686 24.8676 6.3183 -7.55472 18.5531 22.4047 19.7073 -9.19526 TIMING: 48001000 CPU: 61212.4, 0.00890213/step Wall: 61212.4, 0.00890213/step, 4.94316 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48001000 1842.2872 10385.4578 6897.2016 77.8200 -67614.3355 -627.1543 0.0000 0.0000 21952.7354 -27085.9877 310.2252 -49038.7232 -26908.1724 311.6356 -547.4537 -529.3219 312040.1186 -15.4208 -15.8252 PRESSURE: 48001500 621.113 3.49148 229.641 3.49148 529.095 -95.0001 229.641 -95.0001 80.53 GPRESSURE: 48001500 532.997 100.117 183.955 -90.3969 633.622 -219.567 491.544 -168.429 187.505 PRESSAVG: 48001500 0.185399 28.1574 91.5081 28.1574 -42.1561 4.65156 91.5081 4.65156 13.8551 GPRESSAVG: 48001500 0.779658 28.8757 91.2541 28.8485 -42.3929 4.19896 91.4027 4.91762 15.4113 TIMING: 48001500 CPU: 61216.8, 0.00886756/step Wall: 61216.8, 0.00886755/step, 4.92272 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48001500 1848.9684 10499.5122 6821.0251 86.1046 -67642.4491 -509.0155 0.0000 0.0000 21835.2759 -27060.5785 308.5653 -48895.8544 -26893.9354 312.2620 410.2459 451.3742 311362.2616 -9.3719 -8.7340 PRESSURE: 48002000 631.084 416.719 -340.833 416.719 444.291 -22.4635 -340.833 -22.4635 -276.663 GPRESSURE: 48002000 565.119 366.929 -318.791 462.682 338.457 -46.8603 -66.4098 -131.762 -93.6509 PRESSAVG: 48002000 -45.1659 28.3921 32.283 28.3921 4.34498 -18.8498 32.283 -18.8498 15.3737 GPRESSAVG: 48002000 -43.845 27.3537 32.7408 29.2681 6.17008 -19.1338 30.2054 -19.4974 15.1053 TIMING: 48002000 CPU: 61221.3, 0.00886901/step Wall: 61221.3, 0.00886901/step, 4.9223 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48002000 1839.0227 10454.8415 6905.7626 81.8434 -67519.8287 -750.5529 0.0000 0.0000 21967.5475 -27021.3640 310.4345 -48988.9115 -26848.9179 310.9835 266.2374 269.9752 311638.0936 -8.4824 -7.5232 LDB: ============= START OF LOAD BALANCING ============== 61224.1 LDB: ============== END OF LOAD BALANCING =============== 61224.1 LDB: =============== DONE WITH MIGRATION ================ 61224.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61224.4 LDB: Largest compute 280 load 0.042169 is 14.1% of average load 0.298960 LDB: Average compute 0.011331 is 3.8% of average load 0.298960 LDB: TIME 61224.5 LOAD: AVG 0.29896 MAX 0.324049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61224.5 LOAD: AVG 0.29896 MAX 0.324049 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61224.5 LOAD: AVG 0.29896 MAX 0.31617 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61224.5 LDB: =============== DONE WITH MIGRATION ================ 61224.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48002500 768.822 -242.727 -142.439 -242.727 -303.349 -138.925 -142.439 -138.925 -453.336 GPRESSURE: 48002500 771.288 -310.654 -39.6239 -194.006 -309.398 -81.4335 60.687 11.2995 -413.846 PRESSAVG: 48002500 9.68804 48.3661 32.5095 48.3661 -49.2417 3.17732 32.5095 3.17732 -15.7933 GPRESSAVG: 48002500 11.1382 51.276 32.4708 44.6479 -50.6078 4.77904 33.552 1.4199 -17.7695 TIMING: 48002500 CPU: 61225.7, 0.0088462/step Wall: 61225.7, 0.0088462/step, 4.90841 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48002500 1845.8652 10458.0333 6923.7403 74.1133 -67822.2775 -579.2125 0.0000 0.0000 22016.9360 -27082.8019 311.1324 -49099.7379 -26912.5833 310.5734 4.0454 16.0147 311195.6599 -18.4490 -19.0797 PRESSURE: 48003000 721.198 46.8479 327.089 46.8479 -259.865 -50.3634 327.089 -50.3634 187.486 GPRESSURE: 48003000 552.581 193.79 82.9056 -128.777 -193.076 -208.04 160.916 -22.9402 314.443 PRESSAVG: 48003000 -54.6572 6.9101 -0.670906 6.9101 2.04832 7.56254 -0.670906 7.56254 25.1892 GPRESSAVG: 48003000 -52.8147 7.23631 -0.288552 9.26661 0.926136 6.53847 -3.20592 8.47283 24.3903 TIMING: 48003000 CPU: 61230.1, 0.00886877/step Wall: 61230.1, 0.00886877/step, 4.9197 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48003000 1886.7799 10474.4630 6898.1487 82.6004 -67739.1112 -771.3964 0.0000 0.0000 22002.7697 -27165.7461 310.9322 -49168.5157 -26982.9021 311.9154 216.2728 224.6492 310621.1133 -9.1399 -9.1661 PRESSURE: 48003500 -92.4744 40.8098 192.752 40.8098 298.935 -82.0891 192.752 -82.0891 -94.0408 GPRESSURE: 48003500 -60.0439 -19.6618 148.178 -39.3922 209.887 -119.027 147.573 30.3754 55.5622 PRESSAVG: 48003500 -50.4056 12.6604 22.4473 12.6604 25.2291 4.72116 22.4473 4.72116 -12.1482 GPRESSAVG: 48003500 -49.5302 11.1698 23.5912 11.3541 24.957 4.38924 22.0823 3.07675 -10.1325 TIMING: 48003500 CPU: 61234.5, 0.00881617/step Wall: 61234.5, 0.00881616/step, 4.8893 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48003500 1859.2405 10302.2009 6906.0353 82.3746 -67927.8767 -541.6290 0.0000 0.0000 22068.7894 -27250.8650 311.8652 -49319.6543 -27074.1403 310.1599 37.4734 68.4685 310050.9004 -12.4416 -11.5686 LDB: ============= START OF LOAD BALANCING ============== 61238.2 LDB: ============== END OF LOAD BALANCING =============== 61238.2 LDB: =============== DONE WITH MIGRATION ================ 61238.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61238.6 LDB: Largest compute 122 load 0.039863 is 13.3% of average load 0.299670 LDB: Average compute 0.011352 is 3.8% of average load 0.299670 LDB: TIME 61238.6 LOAD: AVG 0.29967 MAX 0.334697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61238.6 LOAD: AVG 0.29967 MAX 0.334697 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61238.6 LOAD: AVG 0.29967 MAX 0.31759 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61238.6 LDB: =============== DONE WITH MIGRATION ================ 61238.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48004000 4.593 32.7073 536.937 32.7073 221.682 524.26 536.937 524.26 165.654 GPRESSURE: 48004000 40.2863 23.5043 389.617 160.924 293.314 527.681 413.55 532.667 90.3684 PRESSAVG: 48004000 96.9156 69.4814 34.6996 69.4814 -15.4744 46.2182 34.6996 46.2182 -17.9366 GPRESSAVG: 48004000 99.052 71.3115 34.091 66.7944 -14.5731 46.398 35.2504 46.3695 -16.166 TIMING: 48004000 CPU: 61238.9, 0.0088238/step Wall: 61238.9, 0.0088238/step, 4.89231 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48004000 1876.0809 10464.5744 6883.8321 78.3690 -67830.3783 -507.6506 0.0000 0.0000 21931.8186 -27103.3539 309.9296 -49035.1725 -26928.7880 310.7371 130.6430 141.3228 312066.2338 21.1682 22.7710 PRESSURE: 48004500 -498.058 31.315 -138.572 31.315 -308.374 -386.276 -138.572 -386.276 -442.389 GPRESSURE: 48004500 -532.091 50.7334 -128.351 -40.2007 -218.659 -369.695 -181.407 -338.763 -414.63 PRESSAVG: 48004500 -5.54556 90.2275 51.2029 90.2275 43.5458 -26.4211 51.2029 -26.4211 -9.60505 GPRESSAVG: 48004500 -3.88249 90.2411 50.8222 90.0648 44.3391 -28.0079 52.4445 -27.2455 -11.6698 TIMING: 48004500 CPU: 61243.3, 0.00881959/step Wall: 61243.3, 0.00881959/step, 4.88875 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48004500 1881.2993 10435.5691 6917.2946 85.8123 -67804.8193 -528.4806 0.0000 0.0000 21906.5536 -27106.7710 309.5726 -49013.3246 -26934.3910 310.8269 -416.2739 -388.4599 312449.7587 9.4651 9.5956 WRITING COORDINATES TO DCD FILE AT STEP 48005000 WRITING COORDINATES TO RESTART FILE AT STEP 48005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48005000 -363.907 -72.0674 37.5459 -72.0674 86.3906 -114.2 37.5459 -114.2 -536.434 GPRESSURE: 48005000 -213.29 -222.381 -124.699 135.1 29.3794 28.5018 -126.15 -205.511 -643.502 PRESSAVG: 48005000 -33.5518 44.9642 57.379 44.9642 2.35557 9.50536 57.379 9.50536 -25.2794 GPRESSAVG: 48005000 -34.9989 43.7579 57.3776 46.6 2.86019 11.2549 56.8372 10.1649 -26.4491 TIMING: 48005000 CPU: 61247.8, 0.00884785/step Wall: 61247.8, 0.00884785/step, 4.90319 hours remaining, 3763.128906 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: 48005000 1897.4984 10283.0351 6867.9785 102.9462 -67589.6833 -686.3282 0.0000 0.0000 21776.0319 -27348.5214 307.7281 -49124.5533 -27176.4681 310.0866 -271.3167 -275.8045 312070.4702 -18.8252 -19.5293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48005000 LDB: ============= START OF LOAD BALANCING ============== 61252.4 LDB: ============== END OF LOAD BALANCING =============== 61252.4 LDB: =============== DONE WITH MIGRATION ================ 61252.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61252.7 LDB: Largest compute 280 load 0.040174 is 13.5% of average load 0.298586 LDB: Average compute 0.011305 is 3.8% of average load 0.298586 LDB: TIME 61252.7 LOAD: AVG 0.298586 MAX 0.319033 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61252.7 LOAD: AVG 0.298586 MAX 0.319033 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61252.7 LOAD: AVG 0.298586 MAX 0.316356 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61252.7 LDB: =============== DONE WITH MIGRATION ================ 61252.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48005500 -282.536 109.526 54.2943 109.526 295.624 43.2052 54.2943 43.2052 644.428 GPRESSURE: 48005500 -183.62 111.167 -138.741 108.374 264.13 65.5237 174.406 240.523 619.493 PRESSAVG: 48005500 -13.4271 -34.4824 30.2059 -34.4824 9.13203 43.513 30.2059 43.513 8.53707 GPRESSAVG: 48005500 -13.6927 -36.6459 29.145 -34.2117 9.59205 43.3322 29.9801 43.9226 7.92275 TIMING: 48005500 CPU: 61252.2, 0.00882163/step Wall: 61252.2, 0.00882163/step, 4.88743 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48005500 1792.0029 10301.2073 6890.9503 87.3724 -67700.1983 -598.0897 0.0000 0.0000 22050.6000 -27176.1551 311.6082 -49226.7551 -27004.9350 310.7589 219.1719 233.3344 310937.2086 1.4140 1.2740 PRESSURE: 48006000 126.883 69.1596 104.002 69.1596 1043.89 129.795 104.002 129.795 548.609 GPRESSURE: 48006000 206.329 189.554 -68.7533 71.3656 885.828 272.789 39.9102 14.5509 690.645 PRESSAVG: 48006000 -9.09575 -8.62797 50.4142 -8.62797 16.8006 -53.8359 50.4142 -53.8359 9.99267 GPRESSAVG: 48006000 -10.8696 -5.86094 50.0045 -10.3566 16.4628 -52.9009 49.7566 -55.0777 10.3435 TIMING: 48006000 CPU: 61256.6, 0.008926/step Wall: 61256.6, 0.008926/step, 4.94401 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48006000 1858.0404 10371.3652 6891.5645 75.7601 -67662.1772 -548.9005 0.0000 0.0000 21929.5656 -27084.7820 309.8978 -49014.3476 -26915.2758 310.4300 573.1275 594.2677 311059.7551 5.8992 5.3122 PRESSURE: 48006500 174.76 -21.4007 473.324 -21.4007 368.091 12.766 473.324 12.766 730.117 GPRESSURE: 48006500 274.819 113.277 615.176 -188.656 298.141 136.429 300.265 -48.7486 752.007 PRESSAVG: 48006500 17.9558 3.39023 12.8526 3.39023 -45.1198 48.2483 12.8526 48.2483 -16.9331 GPRESSAVG: 48006500 18.0792 0.930132 12.838 4.75382 -46.1823 48.4479 13.7058 48.9796 -15.2014 TIMING: 48006500 CPU: 61261, 0.00880096/step Wall: 61261, 0.00880096/step, 4.87353 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48006500 1854.8754 10396.9397 6906.1475 86.9658 -67510.8699 -702.3775 0.0000 0.0000 21910.3157 -27058.0033 309.6257 -48968.3190 -26889.6212 310.1789 424.3226 441.6553 312136.4160 -14.6990 -14.4349 LDB: ============= START OF LOAD BALANCING ============== 61266.5 LDB: ============== END OF LOAD BALANCING =============== 61266.5 LDB: =============== DONE WITH MIGRATION ================ 61266.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61266.9 LDB: Largest compute 280 load 0.042418 is 14.2% of average load 0.298873 LDB: Average compute 0.011332 is 3.8% of average load 0.298873 LDB: TIME 61266.9 LOAD: AVG 0.298873 MAX 0.325027 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61266.9 LOAD: AVG 0.298873 MAX 0.325027 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61266.9 LOAD: AVG 0.298873 MAX 0.316775 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61266.9 LDB: =============== DONE WITH MIGRATION ================ 61266.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48007000 268.22 216.387 -327.902 216.387 -302.2 59.9843 -327.902 59.9843 229.362 GPRESSURE: 48007000 79.6184 237.909 -155.173 280.066 -41.2033 70.916 -393.778 223.446 110.376 PRESSAVG: 48007000 76.0595 -26.4379 19.3155 -26.4379 -78.1511 15.0337 19.3155 15.0337 -5.2882 GPRESSAVG: 48007000 75.9223 -26.4543 20.4276 -27.7021 -76.9292 12.6693 19.2784 15.2031 -3.80716 TIMING: 48007000 CPU: 61265.5, 0.0088526/step Wall: 61265.5, 0.0088526/step, 4.9009 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48007000 1876.7009 10276.6110 6848.6921 89.9908 -67924.9049 -403.6827 0.0000 0.0000 21989.9236 -27246.6692 310.7507 -49236.5929 -27069.2023 311.7016 65.1271 49.5969 311150.3927 -2.4599 -1.6047 PRESSURE: 48007500 163.239 -233.557 89.2297 -233.557 815.551 81.9432 89.2297 81.9432 -280.08 GPRESSURE: 48007500 269.611 -250.899 -123.484 -381.516 738.619 59.5988 121.726 120.357 -220.456 PRESSAVG: 48007500 -7.44657 5.73095 -27.1777 5.73095 -23.8101 -13.6367 -27.1777 -13.6367 2.1196 GPRESSAVG: 48007500 -5.85517 6.67891 -27.7058 7.78476 -25.0798 -13.3462 -28.5785 -13.1802 2.31682 TIMING: 48007500 CPU: 61269.9, 0.00884535/step Wall: 61269.9, 0.00884535/step, 4.89566 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48007500 1857.7724 10198.3152 6906.7579 83.3210 -67795.2465 -610.6526 0.0000 0.0000 21969.3985 -27390.3341 310.4607 -49359.7326 -27218.3234 310.3029 232.9033 262.5913 310884.6817 -9.7124 -9.5394 PRESSURE: 48008000 -164.668 258.229 404.07 258.229 -134.738 -95.969 404.07 -95.969 -204.425 GPRESSURE: 48008000 -49.4508 176.119 389.652 427.866 0.943469 31.1785 427.899 -266.558 -405.687 PRESSAVG: 48008000 48.9077 3.84654 -71.626 3.84654 -75.9469 -5.95744 -71.626 -5.95744 -1.36078 GPRESSAVG: 48008000 49.8378 4.00111 -73.2232 2.28031 -75.4359 -6.06737 -70.4626 -5.72752 -2.46645 TIMING: 48008000 CPU: 61274.3, 0.00889497/step Wall: 61274.3, 0.00889496/step, 4.92188 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48008000 1961.1618 10301.0107 6834.3002 89.0707 -68069.0153 -427.1074 0.0000 0.0000 21911.1379 -27399.4415 309.6374 -49310.5793 -27237.8550 309.4459 -167.9436 -151.3980 310920.7194 -9.4667 -9.3549 PRESSURE: 48008500 601.662 70.6705 175.628 70.6705 498.069 -131.424 175.628 -131.424 -346.565 GPRESSURE: 48008500 393.836 27.6645 261.686 -76.3392 594.695 -222.915 152.386 -171.027 -260.705 PRESSAVG: 48008500 -22.8499 18.4199 7.16235 18.4199 1.0712 -56.9138 7.16235 -56.9138 18.1723 GPRESSAVG: 48008500 -21.8828 20.9031 4.09479 20.1984 -1.00314 -55.8599 8.49162 -55.1073 19.8644 TIMING: 48008500 CPU: 61278.8, 0.00894066/step Wall: 61278.8, 0.00894066/step, 4.94593 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48008500 1867.0078 10255.3082 6888.3583 78.6379 -67923.0724 -445.0805 0.0000 0.0000 22028.6703 -27250.1704 311.2983 -49278.8407 -27073.7172 309.5069 251.0552 242.6085 311424.2495 -1.2021 -1.0072 LDB: ============= START OF LOAD BALANCING ============== 61280.8 LDB: ============== END OF LOAD BALANCING =============== 61280.8 LDB: =============== DONE WITH MIGRATION ================ 61280.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61281.1 LDB: Largest compute 280 load 0.043537 is 14.5% of average load 0.299847 LDB: Average compute 0.011337 is 3.8% of average load 0.299847 LDB: TIME 61281.1 LOAD: AVG 0.299847 MAX 0.332958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61281.1 LOAD: AVG 0.299847 MAX 0.332958 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61281.1 LOAD: AVG 0.299847 MAX 0.317635 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61281.1 LDB: =============== DONE WITH MIGRATION ================ 61281.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48009000 -233.636 95.0433 -215.609 95.0433 -307.875 -56.1633 -215.609 -56.1633 335.494 GPRESSURE: 48009000 -70.2802 60.3259 -94.9081 -67.5704 -231.655 -97.8126 -155.507 -129.668 170.262 PRESSAVG: 48009000 18.5923 38.1212 -1.0503 38.1212 -29.0274 -16.4943 -1.0503 -16.4943 2.58943 GPRESSAVG: 48009000 17.5503 36.8051 -1.62091 38.8008 -28.2132 -18.0414 -2.8112 -17.258 2.36454 TIMING: 48009000 CPU: 61283.2, 0.0088457/step Wall: 61283.2, 0.0088457/step, 4.89217 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48009000 1916.2850 10339.0976 6861.5439 83.0386 -67793.1288 -587.2315 0.0000 0.0000 21720.8712 -27459.5240 306.9486 -49180.3952 -27289.4533 309.1027 -68.6722 -43.8913 312569.0811 -2.6152 -2.7661 PRESSURE: 48009500 498.963 -220.291 73.7569 -220.291 82.3814 257.384 73.7569 257.384 267.867 GPRESSURE: 48009500 338.624 -135.15 247.765 -240.158 332.752 334.009 124.139 172.487 225.292 PRESSAVG: 48009500 -29.5342 -42.6054 -16.6589 -42.6054 4.42385 4.85257 -16.6589 4.85257 -2.17065 GPRESSAVG: 48009500 -28.861 -43.4284 -17.5845 -42.3423 4.13166 10.0384 -15.7255 4.28828 -2.98479 TIMING: 48009500 CPU: 61287.6, 0.00878899/step Wall: 61287.6, 0.00878899/step, 4.85958 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48009500 1853.5588 10393.0062 6873.5578 92.9861 -67616.1905 -573.8425 0.0000 0.0000 21857.2623 -27119.6619 308.8760 -48976.9242 -26951.2306 309.7590 283.0704 298.8892 311628.4221 -9.0937 -9.2380 WRITING COORDINATES TO DCD FILE AT STEP 48010000 WRITING COORDINATES TO RESTART FILE AT STEP 48010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48010000 -140.091 82.0851 98.9806 82.0851 -212.438 -545.092 98.9806 -545.092 -644.928 GPRESSURE: 48010000 -77.64 5.26734 216.352 70.3495 -263.537 -382.486 -1.23877 -465.066 -586.491 PRESSAVG: 48010000 36.341 -20.7126 -20.2068 -20.7126 -41.6913 -22.7147 -20.2068 -22.7147 45.7935 GPRESSAVG: 48010000 35.6742 -22.4067 -20.6749 -18.542 -42.854 -24.5967 -22.8554 -23.2568 45.6353 TIMING: 48010000 CPU: 61292, 0.00883244/step Wall: 61292, 0.00883244/step, 4.88238 hours remaining, 3763.128906 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: 48010000 1821.4334 10342.1902 6892.2772 68.1644 -67426.5174 -760.1758 0.0000 0.0000 21936.2571 -27126.3709 309.9923 -49062.6280 -26950.9999 310.2881 -332.4857 -309.2226 312826.8474 13.4811 12.8185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48010000 LDB: ============= START OF LOAD BALANCING ============== 61294.9 LDB: ============== END OF LOAD BALANCING =============== 61294.9 LDB: =============== DONE WITH MIGRATION ================ 61294.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61295.2 LDB: Largest compute 280 load 0.039971 is 13.4% of average load 0.298680 LDB: Average compute 0.011317 is 3.8% of average load 0.298680 LDB: TIME 61295.2 LOAD: AVG 0.29868 MAX 0.338955 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61295.2 LOAD: AVG 0.29868 MAX 0.338955 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61295.2 LOAD: AVG 0.29868 MAX 0.316523 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61295.2 LDB: =============== DONE WITH MIGRATION ================ 61295.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48010500 -887.187 278.596 -684.643 278.596 -442.091 226.806 -684.643 226.806 -160.231 GPRESSURE: 48010500 -915.141 275.468 -567.762 407.326 -350.762 342.386 -714.51 125.339 -76.2035 PRESSAVG: 48010500 31.383 -45.2373 4.56281 -45.2373 -47.4568 -7.94416 4.56281 -7.94416 -16.427 GPRESSAVG: 48010500 30.5013 -45.0279 5.36871 -45.1333 -48.2079 -6.53538 5.88326 -8.81013 -15.7958 TIMING: 48010500 CPU: 61296.5, 0.00884593/step Wall: 61296.5, 0.00884593/step, 4.8886 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48010500 1907.8580 10313.0068 6855.9591 84.0849 -67689.2875 -682.4759 0.0000 0.0000 21917.7599 -27293.0947 309.7309 -49210.8546 -27117.6195 309.8302 -496.5030 -447.3689 311756.0959 -10.8336 -11.1675 PRESSURE: 48011000 1.08242 181.023 -211.062 181.023 169.893 309.356 -211.062 309.356 207.476 GPRESSURE: 48011000 -12.5662 210.474 -292.26 221.068 126.053 309.397 -142.322 421.823 326.244 PRESSAVG: 48011000 35.4614 -41.2443 -72.0962 -41.2443 -40.1924 -0.207324 -72.0962 -0.207324 -4.14786 GPRESSAVG: 48011000 36.1334 -39.3791 -72.472 -40.8698 -39.3033 -1.97327 -70.3957 0.428248 -4.26754 TIMING: 48011000 CPU: 61300.9, 0.008834/step Wall: 61300.9, 0.008834/step, 4.88078 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48011000 1840.9244 10254.8695 6927.2802 84.2883 -67714.5751 -561.0507 0.0000 0.0000 21830.1797 -27338.0837 308.4933 -49168.2634 -27158.5588 309.6335 126.1504 146.5771 311964.0516 -2.9596 -2.4792 PRESSURE: 48011500 -129.35 69.9129 19.2384 69.9129 -31.2042 -558.145 19.2384 -558.145 196.156 GPRESSURE: 48011500 -35.2738 -183.515 115.473 180.92 -10.2338 -524.641 142.932 -485.352 142.508 PRESSAVG: 48011500 14.0779 -69.9645 11.0941 -69.9645 -21.656 -6.05596 11.0941 -6.05596 19.1258 GPRESSAVG: 48011500 14.3656 -71.2719 12.7293 -70.6182 -22.1058 -3.12786 11.1567 -7.79248 20.0652 TIMING: 48011500 CPU: 61305.3, 0.00890519/step Wall: 61305.3, 0.00890519/step, 4.91888 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48011500 1842.4561 10299.3677 6881.3912 90.5366 -67515.4056 -736.3033 0.0000 0.0000 21989.1481 -27148.8094 310.7398 -49137.9574 -26976.8924 310.0926 11.8672 32.3335 312464.3016 3.8492 4.1083 LDB: ============= START OF LOAD BALANCING ============== 61309.1 LDB: ============== END OF LOAD BALANCING =============== 61309.1 LDB: =============== DONE WITH MIGRATION ================ 61309.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61309.4 LDB: Largest compute 280 load 0.041694 is 13.9% of average load 0.299085 LDB: Average compute 0.011333 is 3.8% of average load 0.299085 LDB: TIME 61309.4 LOAD: AVG 0.299085 MAX 0.321312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61309.4 LOAD: AVG 0.299085 MAX 0.321312 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61309.4 LOAD: AVG 0.299085 MAX 0.31674 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61309.4 LDB: =============== DONE WITH MIGRATION ================ 61309.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48012000 -681.515 -189.175 243.844 -189.175 -552.533 -131.588 243.844 -131.588 -82.5746 GPRESSURE: 48012000 -776.988 -3.62114 310.798 -249.741 -415.096 -27.1472 151.184 -81.7886 -119.56 PRESSAVG: 48012000 48.8577 -21.0639 51.561 -21.0639 -91.459 -41.5971 51.561 -41.5971 -21.3126 GPRESSAVG: 48012000 50.0634 -18.9341 50.617 -21.8724 -89.0428 -44.0198 51.7103 -39.7709 -20.6265 TIMING: 48012000 CPU: 61309.8, 0.00888448/step Wall: 61309.8, 0.00888448/step, 4.90621 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48012000 1810.8411 10336.7067 6839.2740 77.8211 -67606.8380 -572.6614 0.0000 0.0000 22196.9306 -26917.9258 313.6760 -49114.8564 -26750.2802 311.3221 -438.8742 -437.2144 312268.2782 -21.3046 -19.8687 PRESSURE: 48012500 -490.592 308.94 -482.039 308.94 566.703 -105.843 -482.039 -105.843 543.729 GPRESSURE: 48012500 -364.212 84.052 -288.987 419.866 560.26 -41.2881 -416.579 -30.1919 448.792 PRESSAVG: 48012500 45.6465 -82.0301 -36.1896 -82.0301 -26.039 44.756 -36.1896 44.756 29.1447 GPRESSAVG: 48012500 46.4415 -82.3771 -35.3781 -83.0367 -26.6902 44.8451 -35.0319 45.7384 31.413 TIMING: 48012500 CPU: 61314.2, 0.00887282/step Wall: 61314.2, 0.00887281/step, 4.89853 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48012500 1890.8273 10374.1800 6907.1904 100.4207 -67625.2364 -600.1330 0.0000 0.0000 22004.4328 -26948.3183 310.9558 -48952.7511 -26784.8124 312.2114 206.6134 214.9470 309302.4468 16.2507 17.0548 PRESSURE: 48013000 -350.485 -428.896 439.14 -428.896 390.058 -88.3569 439.14 -88.3569 -250.507 GPRESSURE: 48013000 -304.935 -301.578 564.062 -447.875 479.073 -19.7931 197.306 25.0212 -305.158 PRESSAVG: 48013000 -9.89786 14.4135 -58.9547 14.4135 54.9369 0.281389 -58.9547 0.281389 3.84967 GPRESSAVG: 48013000 -11.0274 14.3959 -58.7088 16.0086 55.6353 -2.08579 -61.4752 0.18036 4.50859 TIMING: 48013000 CPU: 61318.7, 0.00892955/step Wall: 61318.7, 0.00892955/step, 4.92862 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48013000 1929.1800 10476.9724 6886.5212 92.1267 -67518.7301 -692.6498 0.0000 0.0000 22043.4834 -26783.0962 311.5076 -48826.5796 -26606.6904 312.6060 -70.3112 -43.6731 311010.9004 16.2963 16.3722 LDB: ============= START OF LOAD BALANCING ============== 61323.3 LDB: ============== END OF LOAD BALANCING =============== 61323.3 LDB: =============== DONE WITH MIGRATION ================ 61323.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61323.7 LDB: Largest compute 280 load 0.040205 is 13.4% of average load 0.299254 LDB: Average compute 0.011349 is 3.8% of average load 0.299254 LDB: TIME 61323.7 LOAD: AVG 0.299254 MAX 0.324924 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61323.7 LOAD: AVG 0.299254 MAX 0.324924 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61323.7 LOAD: AVG 0.299254 MAX 0.317077 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61323.7 LDB: =============== DONE WITH MIGRATION ================ 61323.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48013500 78.969 48.9849 5.93082 48.9849 186.239 -103.043 5.93082 -103.043 -16.251 GPRESSURE: 48013500 214.948 149.036 -166.311 -9.45456 141.484 52.4191 213.829 -72.5835 -125.268 PRESSAVG: 48013500 7.51509 -26.959 -18.909 -26.959 -0.246931 -49.3269 -18.909 -49.3269 4.10467 GPRESSAVG: 48013500 8.55129 -26.37 -18.5989 -27.8994 -0.715668 -48.3893 -18.4555 -47.5384 3.82793 TIMING: 48013500 CPU: 61323.1, 0.00890945/step Wall: 61323.1, 0.00890945/step, 4.91629 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48013500 1918.6484 10399.5482 6900.6763 92.8074 -67672.7854 -685.8715 0.0000 0.0000 22054.3417 -26992.6350 311.6610 -49046.9767 -26822.3615 311.9731 82.9856 77.0549 310312.5507 3.7909 3.8879 PRESSURE: 48014000 694.61 36.7458 619.755 36.7458 -294.011 -149.718 619.755 -149.718 603.647 GPRESSURE: 48014000 630.43 49.5416 566.485 77.4327 -159.314 -133.182 362.633 -219.783 576.288 PRESSAVG: 48014000 19.5328 -13.675 2.49781 -13.675 -41.7364 18.5613 2.49781 18.5613 -24.2559 GPRESSAVG: 48014000 18.7802 -14.0976 2.45094 -14.246 -40.855 17.9744 1.38065 17.8839 -24.7661 TIMING: 48014000 CPU: 61327.6, 0.00887343/step Wall: 61327.6, 0.00887343/step, 4.89517 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48014000 1863.8787 10426.5052 6886.9445 77.7243 -67949.0181 -476.2161 0.0000 0.0000 22047.8897 -27122.2918 311.5699 -49170.1816 -26944.6591 310.7460 334.7484 349.1348 311433.6882 -15.4865 -15.6136 PRESSURE: 48014500 46.2359 -58.2371 -67.4521 -58.2371 -684.866 193.251 -67.4521 193.251 712.274 GPRESSURE: 48014500 -104.243 -58.6682 48.4539 -71.6213 -396.845 56.1036 97.7898 166.271 638.749 PRESSAVG: 48014500 1.38224 -34.4708 -31.7808 -34.4708 32.8481 -23.9306 -31.7808 -23.9306 -8.38463 GPRESSAVG: 48014500 0.316283 -34.9075 -31.3521 -34.828 31.7819 -26.1337 -28.8157 -23.6027 -8.99604 TIMING: 48014500 CPU: 61332, 0.00889072/step Wall: 61332, 0.00889072/step, 4.90348 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48014500 1845.2094 10309.9274 6828.6877 91.1917 -67818.8987 -512.6467 0.0000 0.0000 21974.5691 -27281.9601 310.5337 -49256.5292 -27113.2435 310.4586 24.5481 45.8870 313403.6676 8.6152 7.7007 LDB: ============= START OF LOAD BALANCING ============== 61337.5 LDB: ============== END OF LOAD BALANCING =============== 61337.5 LDB: =============== DONE WITH MIGRATION ================ 61337.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61337.9 LDB: Largest compute 280 load 0.042868 is 14.4% of average load 0.297714 LDB: Average compute 0.011311 is 3.8% of average load 0.297714 LDB: TIME 61337.9 LOAD: AVG 0.297714 MAX 0.315932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61337.9 LOAD: AVG 0.297714 MAX 0.315932 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61337.9 LOAD: AVG 0.297714 MAX 0.315117 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61337.9 LDB: =============== DONE WITH MIGRATION ================ 61337.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48015000 WRITING COORDINATES TO RESTART FILE AT STEP 48015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48015000 158.263 17.8422 -162.312 17.8422 811.936 301.751 -162.312 301.751 -185.642 GPRESSURE: 48015000 236.901 137.917 -388.741 -20.6338 572.424 305.467 -153.146 279.272 32.5371 PRESSAVG: 48015000 33.4587 -8.6967 -11.4483 -8.6967 -66.238 -23.7945 -11.4483 -23.7945 18.8884 GPRESSAVG: 48015000 33.8488 -8.12135 -12.2284 -8.18162 -65.5323 -23.6789 -13.8594 -25.128 18.7206 TIMING: 48015000 CPU: 61336.5, 0.00895886/step Wall: 61336.5, 0.00895886/step, 4.93982 hours remaining, 3763.128906 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: 48015000 1850.0710 10310.0140 6893.0581 79.9770 -67953.4485 -399.3142 0.0000 0.0000 21939.0857 -27280.5569 310.0323 -49219.6426 -27112.9397 309.6229 261.5191 280.6209 311701.4342 -4.6303 -4.3210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48015000 PRESSURE: 48015500 -214.925 208.288 -16.8039 208.288 44.0289 75.9013 -16.8039 75.9013 288.485 GPRESSURE: 48015500 -125.257 259.574 -128.99 195.645 22.2359 152.794 41.9448 120.856 204.942 PRESSAVG: 48015500 13.0381 13.0628 23.6285 13.0628 -5.2918 8.40952 23.6285 8.40952 -4.48806 GPRESSAVG: 48015500 14.4308 14.1471 24.4452 12.1617 -5.2232 8.60321 26.1684 7.6216 -3.23452 TIMING: 48015500 CPU: 61341, 0.00893935/step Wall: 61341, 0.00893935/step, 4.92782 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48015500 1876.8049 10218.3278 6919.2611 90.4143 -67682.9510 -654.1877 0.0000 0.0000 21873.4159 -27358.9147 309.1043 -49232.3306 -27190.0786 308.6767 39.1963 33.9739 310177.2658 1.0861 1.9910 PRESSURE: 48016000 -277.359 -197.148 304.618 -197.148 -13.3368 310.276 304.618 310.276 9.81911 GPRESSURE: 48016000 -129.473 -83.6029 115.908 -252.142 -57.0362 364.72 287.916 185.907 -54.0847 PRESSAVG: 48016000 63.2772 21.5344 -18.4954 21.5344 -4.16456 11.6227 -18.4954 11.6227 18.0502 GPRESSAVG: 48016000 62.8611 19.5472 -19.7608 23.9987 -4.95895 11.5457 -17.3079 11.5084 17.2271 TIMING: 48016000 CPU: 61345.4, 0.00892996/step Wall: 61345.4, 0.00892996/step, 4.9214 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48016000 1859.5136 10254.0161 6821.6173 89.8809 -67829.1903 -466.8774 0.0000 0.0000 21980.6790 -27290.3609 310.6201 -49271.0399 -27120.6121 309.3423 -93.6255 -80.1981 312222.9972 25.7209 25.0431 PRESSURE: 48016500 -111.001 339.028 -86.0079 339.028 -145.491 252.605 -86.0079 252.605 -336.875 GPRESSURE: 48016500 -72.7593 270.542 -193.109 281.427 -176.828 158.323 90.5863 124.788 -276.474 PRESSAVG: 48016500 40.2459 17.4924 -68.0547 17.4924 -42.7171 49.865 -68.0547 49.865 -6.13721 GPRESSAVG: 48016500 42.7791 18.4419 -68.5575 16.4128 -44.075 48.0776 -66.7039 48.6611 -5.5556 TIMING: 48016500 CPU: 61349.9, 0.00894243/step Wall: 61349.9, 0.00894243/step, 4.92703 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48016500 1876.8949 10321.0242 6843.9679 78.4137 -67593.2206 -704.8404 0.0000 0.0000 22008.6125 -27169.1478 311.0148 -49177.7603 -26997.1203 309.2588 -197.7888 -175.3538 312203.0637 -2.8695 -2.2839 LDB: ============= START OF LOAD BALANCING ============== 61351.8 LDB: ============== END OF LOAD BALANCING =============== 61351.8 LDB: =============== DONE WITH MIGRATION ================ 61351.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61352.2 LDB: Largest compute 280 load 0.043507 is 14.5% of average load 0.299237 LDB: Average compute 0.011352 is 3.8% of average load 0.299237 LDB: TIME 61352.2 LOAD: AVG 0.299237 MAX 0.323547 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61352.2 LOAD: AVG 0.299237 MAX 0.323547 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61352.2 LOAD: AVG 0.299237 MAX 0.315955 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61352.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61352.2 PRESSURE: 48017000 275.727 301.839 191.199 301.839 -7.68625 176.973 191.199 176.973 -475.288 GPRESSURE: 48017000 303.047 136.778 224.276 233.824 -134.581 183.231 158.195 364.798 -380.062 PRESSAVG: 48017000 32.5196 53.3622 -22.206 53.3622 6.92818 10.844 -22.206 10.844 7.15285 GPRESSAVG: 48017000 32.2835 52.1107 -21.7525 50.3509 7.08211 11.2959 -23.2099 11.6677 8.99332 TIMING: 48017000 CPU: 61354.4, 0.0089945/step Wall: 61354.4, 0.0089945/step, 4.95447 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48017000 1884.9170 10193.8436 6886.2139 76.8103 -67796.0323 -600.4386 0.0000 0.0000 21865.8046 -27488.8816 308.9967 -49354.6861 -27313.6096 309.0811 -69.0824 -70.5319 309793.8986 15.5336 16.1196 PRESSURE: 48017500 418.615 228.199 176.769 228.199 -511.59 -9.18591 176.769 -9.18591 266.699 GPRESSURE: 48017500 255.172 186.599 212.718 337.791 -252.518 68.7495 -57.4649 -207.905 221.903 PRESSAVG: 48017500 33.9946 -24.8676 -44.9936 -24.8676 -47.3285 11.4575 -44.9936 11.4575 10.8554 GPRESSAVG: 48017500 33.3055 -24.9493 -45.1184 -25.6253 -45.8383 11.8952 -45.4232 11.7321 9.57379 TIMING: 48017500 CPU: 61358.9, 0.00903104/step Wall: 61358.9, 0.00903104/step, 4.97334 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48017500 1897.7539 10279.1511 6897.1698 88.7412 -67869.0254 -480.9114 0.0000 0.0000 21918.4251 -27268.6957 309.7403 -49187.1207 -27087.7827 309.4946 57.9079 74.8522 311089.6842 -0.8262 -0.9863 PRESSURE: 48018000 -472.657 200.355 211.781 200.355 -411.885 222.158 211.781 222.158 692.945 GPRESSURE: 48018000 -531.687 236.746 179.249 8.55815 -228.459 254.217 57.0884 280.366 630.533 PRESSAVG: 48018000 63.7337 -92.8524 -0.121711 -92.8524 -68.7326 14.4875 -0.121711 14.4875 9.45289 GPRESSAVG: 48018000 64.2676 -92.4019 -2.16656 -90.6293 -69.4473 13.4832 -0.823951 13.8553 10.0208 TIMING: 48018000 CPU: 61363.4, 0.00903527/step Wall: 61363.4, 0.00903527/step, 4.97442 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48018000 1789.6445 10264.1047 6892.8195 75.8418 -67675.9733 -678.9889 0.0000 0.0000 21808.1109 -27524.4407 308.1814 -49332.5515 -27358.4977 309.9462 -63.8658 -43.2043 311905.1038 1.4847 1.6137 LDB: ============= START OF LOAD BALANCING ============== 61366.3 LDB: ============== END OF LOAD BALANCING =============== 61366.3 LDB: =============== DONE WITH MIGRATION ================ 61366.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61366.6 LDB: Largest compute 280 load 0.042545 is 14.2% of average load 0.299680 LDB: Average compute 0.011362 is 3.8% of average load 0.299680 LDB: TIME 61366.6 LOAD: AVG 0.29968 MAX 0.320891 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61366.6 LOAD: AVG 0.29968 MAX 0.320891 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61366.6 LOAD: AVG 0.29968 MAX 0.31673 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61366.7 LDB: =============== DONE WITH MIGRATION ================ 61366.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48018500 304.274 99.6862 -135.361 99.6862 490.877 -324.713 -135.361 -324.713 737.469 GPRESSURE: 48018500 425.139 110.395 -301.764 83.2485 416.534 -53.9179 -89.8631 -315.552 697.227 PRESSAVG: 48018500 3.07173 5.16109 35.4098 5.16109 -56.9456 74.4844 35.4098 74.4844 -12.9114 GPRESSAVG: 48018500 3.74968 6.92621 38.0076 7.29693 -57.6484 76.4062 31.9036 74.0282 -13.566 TIMING: 48018500 CPU: 61368, 0.00905679/step Wall: 61368, 0.00905679/step, 4.98501 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48018500 1879.5485 10209.9325 6899.8226 82.5648 -67833.0375 -648.0922 0.0000 0.0000 22082.6304 -27326.6310 312.0608 -49409.2613 -27153.7106 309.3325 510.8735 512.9668 309958.9949 -22.2618 -22.4882 PRESSURE: 48019000 734.122 133.529 -113.972 133.529 8.9993 161.906 -113.972 161.906 299.462 GPRESSURE: 48019000 752.704 -27.1174 -103.382 40.8543 109.905 253.707 -134.185 347.577 272.494 PRESSAVG: 48019000 61.4641 8.50351 -71.6323 8.50351 -13.0633 25.0079 -71.6323 25.0079 -14.789 GPRESSAVG: 48019000 61.0622 7.28905 -73.1685 9.56664 -13.2831 23.8993 -68.6093 27.5056 -14.9385 TIMING: 48019000 CPU: 61372.4, 0.00898103/step Wall: 61372.4, 0.00898103/step, 4.94206 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48019000 1849.6722 10178.3911 6894.3107 74.6804 -67732.3789 -540.4977 0.0000 0.0000 22016.0297 -27259.7924 311.1196 -49275.8221 -27085.5110 309.0873 347.5276 378.3677 309787.3147 11.2039 10.9469 PRESSURE: 48019500 -165.716 124.994 -402.532 124.994 -311.297 377.638 -402.532 377.638 -223.863 GPRESSURE: 48019500 -83.6356 130.31 -266.956 90.5119 -243.61 303.07 -328.267 177.833 -349.38 PRESSAVG: 48019500 84.1242 -43.3197 -36.1317 -43.3197 -86.6722 41.0239 -36.1317 41.0239 -25.9592 GPRESSAVG: 48019500 85.5085 -41.7794 -34.9216 -44.8492 -85.719 40.1167 -38.0242 41.0588 -25.2443 TIMING: 48019500 CPU: 61376.9, 0.00893306/step Wall: 61376.9, 0.00893306/step, 4.91442 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48019500 1884.9709 10355.7329 6837.0291 69.7015 -67472.6801 -683.2001 0.0000 0.0000 21824.1558 -27184.2900 308.4082 -49008.4458 -27013.4146 310.2760 -233.6253 -225.5419 312530.4740 -9.5024 -8.4850 LDB: ============= START OF LOAD BALANCING ============== 61380.6 LDB: ============== END OF LOAD BALANCING =============== 61380.6 LDB: =============== DONE WITH MIGRATION ================ 61380.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61381 LDB: Largest compute 280 load 0.046493 is 15.5% of average load 0.299395 LDB: Average compute 0.011326 is 3.8% of average load 0.299395 LDB: TIME 61381 LOAD: AVG 0.299395 MAX 0.320767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61381 LOAD: AVG 0.299395 MAX 0.320767 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61381 LOAD: AVG 0.299395 MAX 0.316896 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61381 LDB: =============== DONE WITH MIGRATION ================ 61381 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48020000 WRITING COORDINATES TO RESTART FILE AT STEP 48020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48020000 -597.646 219.168 -158.609 219.168 -104.674 -77.6428 -158.609 -77.6428 54.6404 GPRESSURE: 48020000 -503.29 65.33 -90.0615 -27.118 155.703 -38.2666 -156.035 -31.8402 -186.635 PRESSAVG: 48020000 -20.2848 -6.31257 33.243 -6.31257 14.1274 -33.6432 33.243 -33.6432 -21.8794 GPRESSAVG: 48020000 -18.8071 -5.93494 32.0581 -8.02638 13.1084 -35.1277 33.6305 -33.3358 -24.9061 TIMING: 48020000 CPU: 61381.4, 0.00898288/step Wall: 61381.4, 0.00898288/step, 4.94059 hours remaining, 3763.128906 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: 48020000 1923.2329 10315.7718 6921.3560 85.1867 -67762.2240 -692.9348 0.0000 0.0000 21840.1655 -27369.4459 308.6344 -49209.6114 -27201.0422 309.3218 -215.8933 -178.0740 311791.5517 -9.3456 -10.2016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48020000 PRESSURE: 48020500 29.8253 346.66 275.962 346.66 434.187 145.134 275.962 145.134 62.0977 GPRESSURE: 48020500 45.0054 317.403 247.605 270.231 531.728 116.74 377.985 336.69 29.4221 PRESSAVG: 48020500 -11.9078 20.0351 -34.7485 20.0351 26.3795 28.2281 -34.7485 28.2281 38.0645 GPRESSAVG: 48020500 -10.8576 20.2229 -35.9513 21.1526 25.1972 29.4075 -34.2238 26.6675 37.3546 TIMING: 48020500 CPU: 61385.9, 0.00894773/step Wall: 61385.9, 0.00894773/step, 4.92001 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48020500 1842.3499 10312.7231 6843.5167 79.9359 -67927.3073 -585.4134 0.0000 0.0000 22079.1049 -27355.0902 312.0110 -49434.1951 -27184.4486 309.7356 175.3700 202.0518 310542.0499 17.5120 17.2314 PRESSURE: 48021000 368.664 208.186 -73.8878 208.186 -301.003 80.1665 -73.8878 80.1665 -237.825 GPRESSURE: 48021000 401.109 292.172 -91.1955 301.979 -171.668 190.453 -120.839 98.0281 -304.613 PRESSAVG: 48021000 29.0356 27.3591 11.3976 27.3591 -28.9094 46.2414 11.3976 46.2414 13.2917 GPRESSAVG: 48021000 27.765 27.7775 9.13953 27.7245 -29.8164 44.4661 12.1448 45.7541 14.6986 TIMING: 48021000 CPU: 61390.3, 0.00892613/step Wall: 61390.3, 0.00892613/step, 4.90689 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48021000 1889.6583 10273.3529 6850.6093 81.7449 -67686.2428 -794.3972 0.0000 0.0000 21998.5150 -27386.7596 310.8721 -49385.2746 -27219.5468 309.5652 -56.7212 -25.0574 311257.6731 4.4726 4.2157 LDB: ============= START OF LOAD BALANCING ============== 61395 LDB: ============== END OF LOAD BALANCING =============== 61395 LDB: =============== DONE WITH MIGRATION ================ 61395 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61395.4 LDB: Largest compute 280 load 0.041338 is 13.9% of average load 0.297808 LDB: Average compute 0.011288 is 3.8% of average load 0.297808 LDB: TIME 61395.4 LOAD: AVG 0.297808 MAX 0.321154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61395.4 LOAD: AVG 0.297808 MAX 0.321154 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61395.4 LOAD: AVG 0.297808 MAX 0.315284 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61395.4 LDB: =============== DONE WITH MIGRATION ================ 61395.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48021500 -91.967 2.66739 228.063 2.66739 261.683 75.0651 228.063 75.0651 630.469 GPRESSURE: 48021500 -13.3974 -185.337 237.727 41.4805 423.038 -9.16314 1.42683 74.2402 475.711 PRESSAVG: 48021500 -38.0272 -5.93454 -19.925 -5.93454 -42.5201 57.0348 -19.925 57.0348 -27.7377 GPRESSAVG: 48021500 -37.3656 -7.47475 -18.3796 -4.77515 -42.095 57.5527 -19.8604 56.2298 -28.3205 TIMING: 48021500 CPU: 61394.9, 0.0090523/step Wall: 61394.9, 0.00905229/step, 4.97499 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48021500 1865.6107 10309.6261 6829.0461 84.2183 -68046.5707 -487.0613 0.0000 0.0000 21877.9101 -27567.2206 309.1678 -49445.1308 -27390.9127 309.2022 266.7284 295.1173 310209.4628 -36.0950 -35.9270 PRESSURE: 48022000 240.632 -91.7034 82.8782 -91.7034 -418.14 -237.92 82.8782 -237.92 534.241 GPRESSURE: 48022000 221.803 -183.163 232.583 -225.886 -365.41 -154.156 24.1799 -220.814 506.95 PRESSAVG: 48022000 4.10656 41.6095 -69.35 41.6095 -9.76373 -10.2032 -69.35 -10.2032 -20.6815 GPRESSAVG: 48022000 3.03008 40.5877 -71.013 38.9329 -7.28873 -11.0439 -67.2247 -8.68904 -20.2395 TIMING: 48022000 CPU: 61399.3, 0.00889937/step Wall: 61399.3, 0.00889937/step, 4.88971 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48022000 1882.7598 10364.9603 6875.2221 105.3173 -68431.0315 -237.5002 0.0000 0.0000 21841.4458 -27598.8265 308.6525 -49440.2723 -27446.7589 309.0097 118.9108 121.1146 311144.5286 -8.7796 -8.1661 PRESSURE: 48022500 101.888 -180.038 84.4603 -180.038 -41.7874 39.7365 84.4603 39.7365 713.445 GPRESSURE: 48022500 73.9489 -106.284 236.37 -221.316 159.313 -12.749 59.6353 -27.5596 574.631 PRESSAVG: 48022500 47.9567 29.5604 16.7446 29.5604 -53.1671 10.9914 16.7446 10.9914 -2.64894 GPRESSAVG: 48022500 48.3286 29.9453 18.0233 27.6302 -53.4063 9.86631 15.8129 12.4754 -3.46265 TIMING: 48022500 CPU: 61403.8, 0.00893605/step Wall: 61403.8, 0.00893605/step, 4.90862 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48022500 1828.4550 10391.3952 6873.9807 93.2295 -68118.4543 -525.9592 0.0000 0.0000 22009.3394 -27448.0136 311.0251 -49457.3530 -27276.7325 309.3715 257.8485 269.2979 309109.3782 -2.6198 -2.8468 LDB: ============= START OF LOAD BALANCING ============== 61409.3 LDB: ============== END OF LOAD BALANCING =============== 61409.3 LDB: =============== DONE WITH MIGRATION ================ 61409.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61409.7 LDB: Largest compute 2535 load 0.038815 is 13.0% of average load 0.299122 LDB: Average compute 0.011368 is 3.8% of average load 0.299122 LDB: TIME 61409.7 LOAD: AVG 0.299122 MAX 0.323826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61409.7 LOAD: AVG 0.299122 MAX 0.323826 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61409.7 LOAD: AVG 0.299122 MAX 0.316499 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61409.7 LDB: =============== DONE WITH MIGRATION ================ 61409.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48023000 -475.875 -63.511 -9.72657 -63.511 14.2458 488.944 -9.72657 488.944 404.794 GPRESSURE: 48023000 -508.27 96.412 -193.052 -55.1679 82.0485 497.184 -89.9937 462.66 503.237 PRESSAVG: 48023000 -51.1658 22.2321 24.3452 22.2321 31.2579 1.26498 24.3452 1.26498 -3.97471 GPRESSAVG: 48023000 -51.1612 21.3034 26.5593 21.8886 31.1072 2.90057 23.1478 1.46525 -2.5517 TIMING: 48023000 CPU: 61408.3, 0.00893288/step Wall: 61408.3, 0.00893288/step, 4.90564 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48023000 1834.5575 10297.0230 6862.1648 86.6425 -68005.2141 -523.0905 0.0000 0.0000 21982.0015 -27465.9154 310.6388 -49447.9168 -27293.4468 309.9602 -18.9452 25.6720 309752.3658 -7.9609 -7.5352 PRESSURE: 48023500 145.518 86.169 43.5845 86.169 -465.637 -399.311 43.5845 -399.311 -33.7361 GPRESSURE: 48023500 86.1511 30.2154 137.473 -14.9545 -446.946 -419.664 57.135 -376.439 -4.38882 PRESSAVG: 48023500 51.8694 -12.373 -21.9594 -12.373 -48.9351 -2.03149 -21.9594 -2.03149 7.68645 GPRESSAVG: 48023500 49.8208 -13.6555 -23.5862 -11.277 -47.7695 -1.4902 -21.7676 -0.0802654 8.05365 TIMING: 48023500 CPU: 61412.7, 0.00891432/step Wall: 61412.7, 0.00891432/step, 4.89421 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48023500 1912.3131 10386.2058 6893.4428 79.0340 -67828.1447 -744.7576 0.0000 0.0000 22179.8362 -27122.0704 313.4345 -49301.9066 -26954.8406 309.9719 -117.9517 -121.7279 310937.6076 3.5403 3.3683 PRESSURE: 48024000 -75.6918 0.793412 301.478 0.793412 396.621 -82.1699 301.478 -82.1699 -69.5143 GPRESSURE: 48024000 25.847 0.433159 301.203 37.6333 490.259 133.827 190.616 -458.177 -81.9077 PRESSAVG: 48024000 -11.1491 10.586 35.4222 10.586 4.66949 -23.1501 35.4222 -23.1501 -4.67715 GPRESSAVG: 48024000 -10.2427 12.0754 36.0663 10.6909 3.96983 -21.3037 34.8501 -24.1731 -4.89445 TIMING: 48024000 CPU: 61417.2, 0.00894987/step Wall: 61417.2, 0.00894987/step, 4.91248 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48024000 1899.5913 10392.0402 6839.2763 87.0926 -67635.8437 -592.5765 0.0000 0.0000 21931.0609 -27079.3587 309.9189 -49010.4197 -26919.6642 311.7318 83.8051 144.7328 311739.4728 -3.7189 -3.7224 PRESSURE: 48024500 -202.788 -239.16 -75.04 -239.16 -871.588 135.645 -75.04 135.645 274.524 GPRESSURE: 48024500 -283.147 -338.809 -156.908 -35.6627 -662.81 108.886 48.9609 179.687 234.289 PRESSAVG: 48024500 -38.0743 -16.4021 -32.9365 -16.4021 -3.98985 -41.0333 -32.9365 -41.0333 -8.81527 GPRESSAVG: 48024500 -38.2357 -19.3934 -36.7218 -14.4483 -2.78012 -40.9683 -32.5997 -40.0159 -7.66701 TIMING: 48024500 CPU: 61421.6, 0.00884395/step Wall: 61421.6, 0.00884395/step, 4.85312 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48024500 1864.7049 10355.5805 6860.8598 85.6348 -67709.4505 -654.3687 0.0000 0.0000 21959.2472 -27237.7920 310.3172 -49197.0392 -27065.2844 310.5384 -266.6174 -237.2226 313176.8679 -16.9598 -16.2276 LDB: ============= START OF LOAD BALANCING ============== 61423.6 LDB: ============== END OF LOAD BALANCING =============== 61423.6 LDB: =============== DONE WITH MIGRATION ================ 61423.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61423.9 LDB: Largest compute 280 load 0.043676 is 14.7% of average load 0.296869 LDB: Average compute 0.011263 is 3.8% of average load 0.296869 LDB: TIME 61423.9 LOAD: AVG 0.296869 MAX 0.318997 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61423.9 LOAD: AVG 0.296869 MAX 0.318997 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61423.9 LOAD: AVG 0.296869 MAX 0.314189 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61423.9 LDB: =============== DONE WITH MIGRATION ================ 61423.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48025000 WRITING COORDINATES TO RESTART FILE AT STEP 48025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48025000 -190.786 144.337 287.29 144.337 239.741 88.7992 287.29 88.7992 36.684 GPRESSURE: 48025000 -85.2788 209.82 223.097 187.251 180.612 398.261 226.755 3.42915 31.7595 PRESSAVG: 48025000 12.0256 -9.77283 -75.3483 -9.77283 -50.4097 -9.09585 -75.3483 -9.09585 19.2782 GPRESSAVG: 48025000 12.3385 -7.03234 -74.6443 -11.3776 -52.8172 -8.88087 -79.883 -10.1425 20.232 TIMING: 48025000 CPU: 61426.1, 0.00900323/step Wall: 61426.1, 0.00900323/step, 4.93927 hours remaining, 3763.128906 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: 48025000 1866.9835 10377.3755 6896.4970 74.8220 -67436.3938 -726.7552 0.0000 0.0000 22102.2409 -26845.2300 312.3379 -48947.4709 -26676.9180 310.8827 28.5463 42.3641 312613.0239 -6.3687 -6.7489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48025000 PRESSURE: 48025500 -358.633 201.508 -93.9421 201.508 39.1761 -125.325 -93.9421 -125.325 -83.0241 GPRESSURE: 48025500 -329.959 169.348 -133.445 173.901 32.1822 23.6327 -236.406 -150.969 -71.9128 PRESSAVG: 48025500 46.1495 27.3165 -83.91 27.3165 -68.2975 -20.1069 -83.91 -20.1069 -5.64777 GPRESSAVG: 48025500 46.1188 25.8767 -84.7054 27.7353 -69.1637 -20.0044 -83.432 -19.48 -6.69978 TIMING: 48025500 CPU: 61430.6, 0.00901854/step Wall: 61430.6, 0.00901854/step, 4.94642 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48025500 1808.2592 10406.9736 6890.5054 82.6494 -67851.2006 -495.6391 0.0000 0.0000 22033.0191 -27125.4331 311.3597 -49158.4522 -26966.2699 311.4168 -134.1603 -123.2299 312274.5076 -9.2652 -9.9149 PRESSURE: 48026000 565.953 -251.105 -92.795 -251.105 419.594 123.172 -92.795 123.172 -194.537 GPRESSURE: 48026000 495.392 -168.613 -132.481 -199.248 428.986 47.3901 -138.851 18.0012 -88.1796 PRESSAVG: 48026000 21.3618 -35.9991 -68.6184 -35.9991 -29.8169 76.9717 -68.6184 76.9717 -7.04067 GPRESSAVG: 48026000 18.5298 -36.5508 -67.4293 -37.0196 -29.329 77.5083 -66.4278 79.2143 -7.20235 TIMING: 48026000 CPU: 61435.1, 0.00895273/step Wall: 61435.1, 0.00895273/step, 4.90908 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48026000 1827.2365 10317.2201 6861.2908 79.3738 -67992.3055 -549.5572 0.0000 0.0000 21864.7763 -27591.9652 308.9822 -49456.7415 -27420.6386 309.6506 263.6701 278.7328 311195.8726 -5.1653 -6.0005 LDB: ============= START OF LOAD BALANCING ============== 61437.9 LDB: ============== END OF LOAD BALANCING =============== 61437.9 LDB: =============== DONE WITH MIGRATION ================ 61437.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61438.3 LDB: Largest compute 2483 load 0.037877 is 12.7% of average load 0.299389 LDB: Average compute 0.011341 is 3.8% of average load 0.299389 LDB: TIME 61438.3 LOAD: AVG 0.299389 MAX 0.325119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61438.3 LOAD: AVG 0.299389 MAX 0.325119 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61438.3 LOAD: AVG 0.299389 MAX 0.317266 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61438.3 LDB: =============== DONE WITH MIGRATION ================ 61438.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48026500 171.101 -171.71 -74.443 -171.71 402.689 -3.66837 -74.443 -3.66837 283.149 GPRESSURE: 48026500 220.443 -273.936 17.1399 -252.161 450.64 41.5549 -180.95 22.0877 178.811 PRESSAVG: 48026500 -76.7983 -5.90414 -14.5707 -5.90414 10.824 23.8909 -14.5707 23.8909 -28.527 GPRESSAVG: 48026500 -76.7203 -6.05299 -14.7924 -6.02805 11.577 24.4492 -16.5495 24.7618 -29.1906 TIMING: 48026500 CPU: 61439.6, 0.00895677/step Wall: 61439.6, 0.00895677/step, 4.91005 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48026500 1869.9165 10245.8342 6915.6755 67.9132 -67573.7178 -647.4676 0.0000 0.0000 21868.5537 -27253.2922 309.0356 -49121.8459 -27078.0960 309.1675 285.6460 283.2980 312201.4637 -31.5005 -31.4446 PRESSURE: 48027000 -419.149 57.2901 -171.032 57.2901 -723.968 132.082 -171.032 132.082 -14.6504 GPRESSURE: 48027000 -368.872 -93.8426 -183.495 67.2253 -578.365 185.334 10.9796 -23.8167 -120.175 PRESSAVG: 48027000 41.6558 15.136 35.0602 15.136 -45.0864 -22.6731 35.0602 -22.6731 41.622 GPRESSAVG: 48027000 43.0925 16.1981 34.1599 12.8867 -44.5284 -22.5373 38.1371 -20.0514 40.9361 TIMING: 48027000 CPU: 61444, 0.00889035/step Wall: 61444, 0.00889035/step, 4.8724 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48027000 1874.3677 10318.9679 6894.0067 74.1056 -67823.5860 -619.1067 0.0000 0.0000 21885.4755 -27395.7694 309.2747 -49281.2449 -27220.4963 309.0689 -385.9223 -355.8042 311309.5874 12.7304 13.1667 PRESSURE: 48027500 33.128 263.132 71.9751 263.132 9.73094 155.993 71.9751 155.993 32.0521 GPRESSURE: 48027500 124.081 176.085 -61.6117 21.5306 60.8977 90.1415 -85.0975 521.675 -63.3985 PRESSAVG: 48027500 50.1166 1.9438 -23.59 1.9438 -49.4674 10.975 -23.59 10.975 -15.2017 GPRESSAVG: 48027500 50.7174 0.187828 -25.8141 1.11167 -49.5826 10.5472 -24.0968 10.7208 -13.1236 TIMING: 48027500 CPU: 61448.5, 0.00888042/step Wall: 61448.5, 0.00888042/step, 4.86573 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48027500 1820.0994 10319.9427 6995.0712 83.5939 -67766.8146 -578.2733 0.0000 0.0000 21923.7742 -27202.6065 309.8159 -49126.3807 -27029.3933 309.5415 24.9704 40.5269 311591.3232 -4.8508 -3.9963 LDB: ============= START OF LOAD BALANCING ============== 61452.2 LDB: ============== END OF LOAD BALANCING =============== 61452.2 LDB: =============== DONE WITH MIGRATION ================ 61452.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61452.5 LDB: Largest compute 113 load 0.038900 is 13.0% of average load 0.298130 LDB: Average compute 0.011301 is 3.8% of average load 0.298130 LDB: TIME 61452.5 LOAD: AVG 0.29813 MAX 0.325676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61452.5 LOAD: AVG 0.29813 MAX 0.325676 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61452.5 LOAD: AVG 0.29813 MAX 0.315747 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61452.6 LDB: =============== DONE WITH MIGRATION ================ 61452.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48028000 -62.4277 163.163 137.355 163.163 -7.49465 72.6667 137.355 72.6667 599.302 GPRESSURE: 48028000 40.0235 27.0439 121.643 181.315 97.5419 -103.154 147.896 47.278 483.814 PRESSAVG: 48028000 39.891 -18.7057 -46.7081 -18.7057 -106.655 -6.06151 -46.7081 -6.06151 13.425 GPRESSAVG: 48028000 38.7597 -16.1389 -46.1678 -19.8377 -105.737 -3.40433 -47.5505 -9.75071 12.7674 TIMING: 48028000 CPU: 61452.9, 0.00890981/step Wall: 61452.9, 0.00890981/step, 4.8806 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48028000 1831.1998 10313.5959 6923.7118 94.0295 -67755.3539 -443.2241 0.0000 0.0000 22174.3970 -26861.6441 313.3576 -49036.0411 -26685.0050 311.0088 176.4597 207.1264 311476.7355 -17.7797 -18.0701 PRESSURE: 48028500 -527.324 41.2888 205.012 41.2888 218.872 285.516 205.012 285.516 -453.192 GPRESSURE: 48028500 -439.807 -52.3226 132.624 45.5456 141.771 354.678 205.821 127.318 -378.128 PRESSAVG: 48028500 22.3251 72.6934 -3.85605 72.6934 -10.1764 38.3689 -3.85605 38.3689 -26.7505 GPRESSAVG: 48028500 19.4261 70.2529 -2.56718 72.2547 -10.0455 37.5614 -5.78833 36.8876 -26.5495 TIMING: 48028500 CPU: 61457.4, 0.00887862/step Wall: 61457.4, 0.00887862/step, 4.86228 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48028500 1889.1337 10290.4466 6934.2379 84.9732 -67538.0356 -661.7523 0.0000 0.0000 21925.1099 -27075.8866 309.8348 -49000.9965 -26904.3041 311.2428 -253.8815 -225.3878 311570.3387 -4.8673 -5.7230 PRESSURE: 48029000 62.3077 -237.75 219.656 -237.75 -46.1714 195.76 219.656 195.76 208.703 GPRESSURE: 48029000 192.812 -203.83 254.662 -215.198 -30.7934 223.212 135.45 344.153 117.54 PRESSAVG: 48029000 8.379 -7.61663 -11.9878 -7.61663 -40.1261 26.3526 -11.9878 26.3526 20.9551 GPRESSAVG: 48029000 8.65287 -7.93584 -13.4153 -7.7673 -42.9568 25.1152 -9.77858 28.0542 21.0611 TIMING: 48029000 CPU: 61461.8, 0.00888525/step Wall: 61461.8, 0.00888525/step, 4.86468 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48029000 1816.5174 10426.3827 6905.3955 89.7728 -67593.1117 -599.3185 0.0000 0.0000 22129.6127 -26824.7490 312.7247 -48954.3618 -26657.7349 311.0917 74.9464 93.1863 312250.7377 -3.5973 -4.4143 LDB: ============= START OF LOAD BALANCING ============== 61466.4 LDB: ============== END OF LOAD BALANCING =============== 61466.4 LDB: =============== DONE WITH MIGRATION ================ 61466.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61466.8 LDB: Largest compute 280 load 0.040088 is 13.4% of average load 0.298756 LDB: Average compute 0.011314 is 3.8% of average load 0.298756 LDB: TIME 61466.8 LOAD: AVG 0.298756 MAX 0.327546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61466.8 LOAD: AVG 0.298756 MAX 0.327546 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61466.8 LOAD: AVG 0.298756 MAX 0.315117 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61466.8 LDB: =============== DONE WITH MIGRATION ================ 61466.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48029500 314.751 186.51 -208.878 186.51 9.69516 -4.18724 -208.878 -4.18724 -98.4678 GPRESSURE: 48029500 479.68 155.811 -188.24 206.079 3.26504 33.766 -286.668 89.3415 -127.738 PRESSAVG: 48029500 101.895 -18.4158 -30.3979 -18.4158 -64.8628 48.9437 -30.3979 48.9437 12.7361 GPRESSAVG: 48029500 100.803 -17.8189 -29.0548 -18.5849 -64.253 48.7246 -29.0726 48.6485 13.2831 TIMING: 48029500 CPU: 61466.3, 0.00893422/step Wall: 61466.3, 0.00893422/step, 4.89025 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48029500 1847.4552 10218.0482 6910.8727 83.1435 -67793.8917 -380.3506 0.0000 0.0000 22100.9487 -27013.7740 312.3197 -49114.7227 -26833.0761 311.7096 75.3261 118.4022 312060.9891 16.5893 16.6112 WRITING COORDINATES TO DCD FILE AT STEP 48030000 WRITING COORDINATES TO RESTART FILE AT STEP 48030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48030000 -659.33 -29.9954 -196.8 -29.9954 0.292375 306.724 -196.8 306.724 148.076 GPRESSURE: 48030000 -495.99 -50.101 -156.145 65.4886 19.0662 193.125 -388.675 137.025 27.3766 PRESSAVG: 48030000 79.8067 52.0107 20.6067 52.0107 -24.4524 101.316 20.6067 101.316 7.75726 GPRESSAVG: 48030000 81.7992 52.5163 20.5739 49.8594 -25.1989 101.33 21.5367 102.6 7.48927 TIMING: 48030000 CPU: 61470.7, 0.00889645/step Wall: 61470.7, 0.00889645/step, 4.86834 hours remaining, 3763.128906 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: 48030000 1828.7487 10460.2939 6834.5030 83.2623 -67481.0444 -677.7686 0.0000 0.0000 21926.8232 -27025.1819 309.8590 -48952.0050 -26847.7859 311.1525 -170.3205 -149.8490 311113.3299 21.0372 21.3632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48030000 PRESSURE: 48030500 -159.885 218.202 -181.773 218.202 128.085 -342.722 -181.773 -342.722 -235.653 GPRESSURE: 48030500 -16.0102 245.654 84.5212 51.2674 -41.0114 -466.524 -324.718 -111.615 -129.59 PRESSAVG: 48030500 51.4781 -18.8542 -38.1081 -18.8542 33.4816 28.6653 -38.1081 28.6653 7.45094 GPRESSAVG: 48030500 50.1844 -19.7847 -38.9734 -18.913 33.6765 30.2425 -38.8075 29.1207 7.04712 TIMING: 48030500 CPU: 61475.1, 0.00881819/step Wall: 61475.1, 0.00881819/step, 4.82428 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48030500 1850.2273 10307.9769 6872.3795 94.1161 -67833.3246 -455.8738 0.0000 0.0000 21949.4222 -27215.0763 310.1784 -49164.4985 -27048.2455 311.1486 -89.1509 -62.2040 311077.9941 30.8036 30.3027 LDB: ============= START OF LOAD BALANCING ============== 61480.6 LDB: ============== END OF LOAD BALANCING =============== 61480.6 LDB: =============== DONE WITH MIGRATION ================ 61480.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61480.9 LDB: Largest compute 113 load 0.042317 is 14.2% of average load 0.298268 LDB: Average compute 0.011330 is 3.8% of average load 0.298268 LDB: TIME 61481 LOAD: AVG 0.298268 MAX 0.320401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61481 LOAD: AVG 0.298268 MAX 0.320401 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61481 LOAD: AVG 0.298268 MAX 0.315517 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61481 LDB: =============== DONE WITH MIGRATION ================ 61481 Info: useSync: 1 useProxySync: 0 PRESSURE: 48031000 -375.021 -16.3158 132.954 -16.3158 590.417 -20.0939 132.954 -20.0939 -714.167 GPRESSURE: 48031000 -338.236 -61.4901 19.3792 -234.244 447.282 145.573 165.841 100.457 -564.951 PRESSAVG: 48031000 72.2498 -21.6302 -24.0009 -21.6302 -0.412296 71.4503 -24.0009 71.4503 -1.76782 GPRESSAVG: 48031000 71.9419 -22.3323 -24.0383 -19.9023 -1.72837 70.5207 -24.3187 68.365 -2.18152 TIMING: 48031000 CPU: 61479.6, 0.00886058/step Wall: 61479.6, 0.00886058/step, 4.84625 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48031000 1838.6963 10330.4532 6919.6093 74.9174 -67682.2414 -594.8037 0.0000 0.0000 21861.1658 -27252.2031 308.9312 -49113.3689 -27089.3486 309.9878 -166.2568 -151.9681 312262.0175 23.3565 22.6773 PRESSURE: 48031500 349.995 206.801 -268.635 206.801 -44.4926 488.165 -268.635 488.165 -318.666 GPRESSURE: 48031500 234.117 242.003 -81.1283 148.469 -30.9792 473.455 -241.69 261.531 -191.524 PRESSAVG: 48031500 46.8843 -9.43267 -58.2584 -9.43267 -68.8475 81.3277 -58.2584 81.3277 7.45954 GPRESSAVG: 48031500 46.1256 -8.73672 -56.1557 -8.3584 -68.0389 82.6536 -57.4447 79.8601 7.694 TIMING: 48031500 CPU: 61484, 0.00884871/step Wall: 61484, 0.00884871/step, 4.83852 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48031500 1902.1893 10446.6413 6881.2275 77.1783 -67816.9691 -605.1440 0.0000 0.0000 22008.8741 -27106.0026 311.0185 -49114.8767 -26946.2558 309.6072 -4.3882 3.8715 310756.8627 -4.8345 -4.7398 PRESSURE: 48032000 129.317 -79.1896 141.329 -79.1896 -421.793 151.164 141.329 151.164 32.2155 GPRESSURE: 48032000 153.839 -171.704 109.367 -99.6282 -276.682 104.634 17.0996 119.327 -78.6137 PRESSAVG: 48032000 46.2558 30.4148 -5.621 30.4148 -10.1236 80.4888 -5.621 80.4888 -26.9351 GPRESSAVG: 48032000 44.8354 29.0215 -7.37286 30.2019 -8.86408 79.0164 -8.17201 81.2048 -27.3469 TIMING: 48032000 CPU: 61488.4, 0.00879572/step Wall: 61488.4, 0.00879573/step, 4.80833 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48032000 1873.8994 10332.5248 6838.3474 91.0779 -67583.5339 -579.2485 0.0000 0.0000 22012.1435 -27014.7894 311.0647 -49026.9329 -26840.6546 311.6260 -86.7534 -67.1524 311362.6167 3.0657 2.8748 PRESSURE: 48032500 -856.243 378.278 7.82873 378.278 -742.006 90.7944 7.82873 90.7944 93.6643 GPRESSURE: 48032500 -636.83 227.434 -87.5363 308.958 -730.798 53.4636 -99.95 443.515 -96.9345 PRESSAVG: 48032500 22.892 24.3864 -37.2289 24.3864 -64.95 11.4446 -37.2289 11.4446 15.1282 GPRESSAVG: 48032500 21.7175 27.1111 -36.1336 23.263 -64.4302 12.6387 -36.8489 12.3981 14.4837 TIMING: 48032500 CPU: 61492.8, 0.00890576/step Wall: 61492.8, 0.00890576/step, 4.86724 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48032500 1858.5891 10244.7557 6854.7838 85.1506 -67191.5335 -819.3761 0.0000 0.0000 22150.3825 -26817.2479 313.0182 -48967.6305 -26641.3586 311.5738 -501.5280 -488.1874 312266.1104 -8.9766 -9.4097 LDB: ============= START OF LOAD BALANCING ============== 61494.8 LDB: ============== END OF LOAD BALANCING =============== 61494.8 LDB: =============== DONE WITH MIGRATION ================ 61494.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61495.1 LDB: Largest compute 280 load 0.043337 is 14.4% of average load 0.300767 LDB: Average compute 0.011353 is 3.8% of average load 0.300767 LDB: TIME 61495.1 LOAD: AVG 0.300767 MAX 0.32185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61495.1 LOAD: AVG 0.300767 MAX 0.32185 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61495.1 LOAD: AVG 0.300767 MAX 0.318715 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61495.1 LDB: =============== DONE WITH MIGRATION ================ 61495.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48033000 419.359 -502.34 -87.6912 -502.34 106.806 -165.326 -87.6912 -165.326 196.603 GPRESSURE: 48033000 435.925 -374.821 -117.697 -345.337 189.861 -161.105 -114.993 -49.1222 180.947 PRESSAVG: 48033000 47.1193 -21.0903 -18.8895 -21.0903 -11.6492 50.9904 -18.8895 50.9904 46.3555 GPRESSAVG: 48033000 47.8059 -21.752 -19.7952 -22.8804 -9.05231 49.1144 -19.9858 50.0656 48.3582 TIMING: 48033000 CPU: 61497.2, 0.0088323/step Wall: 61497.2, 0.0088323/step, 4.82587 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48033000 1816.0955 10374.3767 6933.0304 94.1875 -67197.1404 -607.8511 0.0000 0.0000 21865.8800 -26721.4214 308.9978 -48587.3014 -26556.3202 312.0263 240.9228 268.9112 311588.2812 27.2752 29.0373 PRESSURE: 48033500 -341.305 -234.767 -242.971 -234.767 -261.011 -341.747 -242.971 -341.747 -643.083 GPRESSURE: 48033500 -279.583 71.6519 -137.976 -223.175 -170.783 -376.529 -173.171 -218.562 -652.679 PRESSAVG: 48033500 6.46878 -2.30073 22.9648 -2.30073 -51.3808 -29.4322 22.9648 -29.4322 11.3676 GPRESSAVG: 48033500 6.98491 -4.15727 23.3496 -0.280308 -52.6915 -28.6894 22.0972 -30.0468 11.5231 TIMING: 48033500 CPU: 61501.6, 0.00879947/step Wall: 61501.6, 0.00879947/step, 4.80671 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48033500 1879.6848 10317.8955 6900.7186 81.4115 -67539.2040 -658.2260 0.0000 0.0000 22035.5844 -26982.1353 311.3960 -49017.7197 -26818.5067 310.7090 -415.1330 -367.6818 312437.8911 -11.1815 -11.3945 PRESSURE: 48034000 -42.3721 12.8392 233.571 12.8392 212.755 189.772 233.571 189.772 -188.703 GPRESSURE: 48034000 -47.5341 1.73458 52.1501 -41.6325 208.027 313.464 133.664 257.849 -83.717 PRESSAVG: 48034000 5.58226 53.9033 -37.0866 53.9033 -9.50422 -12.3014 -37.0866 -12.3014 -16.5357 GPRESSAVG: 48034000 4.44605 53.0197 -36.6234 53.5109 -8.72425 -10.8355 -38.5132 -12.7324 -15.8209 TIMING: 48034000 CPU: 61506, 0.00879388/step Wall: 61506, 0.00879388/step, 4.80244 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48034000 1844.1819 10358.7534 6888.6174 79.3167 -67571.2138 -568.9178 0.0000 0.0000 22018.3187 -26950.9436 311.1520 -48969.2623 -26781.7873 311.2552 -6.1066 25.5920 312818.4053 -6.8192 -6.6997 LDB: ============= START OF LOAD BALANCING ============== 61508.9 LDB: ============== END OF LOAD BALANCING =============== 61508.9 LDB: =============== DONE WITH MIGRATION ================ 61508.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61509.2 LDB: Largest compute 120 load 0.040501 is 13.5% of average load 0.299048 LDB: Average compute 0.011323 is 3.8% of average load 0.299048 LDB: TIME 61509.2 LOAD: AVG 0.299048 MAX 0.325428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61509.2 LOAD: AVG 0.299048 MAX 0.325428 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61509.2 LOAD: AVG 0.299048 MAX 0.316171 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61509.2 LDB: =============== DONE WITH MIGRATION ================ 61509.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48034500 351.44 45.0755 61.462 45.0755 46.1906 -18.9519 61.462 -18.9519 617.045 GPRESSURE: 48034500 557.528 107.926 5.40747 7.57219 141.008 -225.631 101.828 73.1878 432.871 PRESSAVG: 48034500 1.6086 -42.2986 -66.8564 -42.2986 22.6804 7.26904 -66.8564 7.26904 -0.760044 GPRESSAVG: 48034500 2.86062 -41.6223 -68.3698 -43.7202 21.882 7.24643 -66.2693 8.25677 -2.03545 TIMING: 48034500 CPU: 61510.5, 0.00887447/step Wall: 61510.5, 0.00887447/step, 4.84521 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48034500 1864.6218 10330.1718 6963.3071 94.4158 -67769.3028 -491.6625 0.0000 0.0000 21799.4401 -27209.0086 308.0589 -49008.4488 -27030.2406 310.8941 338.2250 377.1357 312037.0279 7.8430 7.5691 WRITING COORDINATES TO DCD FILE AT STEP 48035000 WRITING COORDINATES TO RESTART FILE AT STEP 48035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48035000 -48.2186 -28.4267 168.485 -28.4267 -56.5954 -305.677 168.485 -305.677 357.522 GPRESSURE: 48035000 -104.694 -11.4994 196.441 -60.1642 -43.1483 -334.613 60.9436 -171.347 446.652 PRESSAVG: 48035000 -35.0242 -24.6282 1.28203 -24.6282 20.7639 4.21387 1.28203 4.21387 26.5759 GPRESSAVG: 48035000 -36.5495 -24.4939 1.30479 -22.6916 22.8358 4.70814 2.6612 2.71473 24.9161 TIMING: 48035000 CPU: 61514.9, 0.00884258/step Wall: 61514.9, 0.00884258/step, 4.82657 hours remaining, 3763.128906 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: 48035000 1817.9773 10383.4640 6899.8856 90.0545 -67684.2304 -626.0472 0.0000 0.0000 21785.4996 -27333.3966 307.8619 -49118.8962 -27169.7874 310.1778 84.2359 99.6032 312984.3743 4.1052 3.7341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48035000 PRESSURE: 48035500 1.25059 67.5114 -460.48 67.5114 312.527 379.754 -460.48 379.754 -79.0338 GPRESSURE: 48035500 96.1188 108.054 -336.468 192.237 300.353 389.196 -281.424 319.407 -116.342 PRESSAVG: 48035500 31.539 -22.1767 7.00488 -22.1767 -6.04094 -39.4983 7.00488 -39.4983 -13.4626 GPRESSAVG: 48035500 32.1376 -24.6337 7.96984 -21.1957 -8.35726 -40.1524 7.14624 -40.1466 -14.5954 TIMING: 48035500 CPU: 61519.3, 0.00886152/step Wall: 61519.3, 0.00886152/step, 4.83568 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48035500 1829.6928 10263.1267 6936.5907 89.4534 -67495.2672 -628.6547 0.0000 0.0000 21689.6368 -27315.4216 306.5072 -49005.0583 -27144.6163 308.5185 78.2478 93.3766 311612.0777 4.0118 3.0617 LDB: ============= START OF LOAD BALANCING ============== 61523 LDB: ============== END OF LOAD BALANCING =============== 61523 LDB: =============== DONE WITH MIGRATION ================ 61523 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61523.4 LDB: Largest compute 280 load 0.042763 is 14.3% of average load 0.299075 LDB: Average compute 0.011332 is 3.8% of average load 0.299075 LDB: TIME 61523.4 LOAD: AVG 0.299075 MAX 0.320274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61523.4 LOAD: AVG 0.299075 MAX 0.320274 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61523.4 LOAD: AVG 0.299075 MAX 0.31693 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61523.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61523.4 PRESSURE: 48036000 -230.52 -42.1316 -645.822 -42.1316 529.125 -27.364 -645.822 -27.364 28.3794 GPRESSURE: 48036000 -181.073 172.486 -405.84 88.889 455.773 -96.1216 -456.123 26.4624 120.155 PRESSAVG: 48036000 39.7801 60.6898 76.0534 60.6898 -76.7492 4.91915 76.0534 4.91915 -18.1707 GPRESSAVG: 48036000 39.4954 59.7098 76.7242 61.9855 -75.9606 3.89895 75.9812 4.56923 -18.7158 TIMING: 48036000 CPU: 61523.7, 0.00884214/step Wall: 61523.7, 0.00884214/step, 4.82388 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48036000 1869.3373 10283.2519 6901.3116 75.2106 -67685.7816 -568.5279 0.0000 0.0000 22256.3056 -26868.8924 314.5151 -49125.1980 -26692.8197 311.1931 108.9947 131.6184 311768.9573 -18.3799 -18.3937 PRESSURE: 48036500 -498.899 -14.1692 222.88 -14.1692 -442.551 42.8889 222.88 42.8889 -387.517 GPRESSURE: 48036500 -506.991 -11.1228 401.108 152.926 -264.188 26.2516 77.6483 65.3807 -500.117 PRESSAVG: 48036500 -30.2632 -12.6164 34.1008 -12.6164 43.4734 -64.7173 34.1008 -64.7173 18.4161 GPRESSAVG: 48036500 -29.7538 -10.2101 35.1572 -13.4352 42.928 -64.5174 33.9063 -64.8944 19.9655 TIMING: 48036500 CPU: 61528.1, 0.00875215/step Wall: 61528.1, 0.00875215/step, 4.77357 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48036500 1920.3551 10534.8713 6956.4948 84.0215 -67584.4992 -548.1910 0.0000 0.0000 22067.7044 -26569.2432 311.8499 -48636.9475 -26401.6972 312.9719 -442.9888 -423.7653 313828.6540 10.5421 11.0466 PRESSURE: 48037000 872.954 197.904 173.016 197.904 161.684 87.6327 173.016 87.6327 26.4039 GPRESSURE: 48037000 724.192 109.519 239.334 208.165 392.757 198.728 242.209 -6.08974 -15.6588 PRESSAVG: 48037000 -85.3505 8.89572 23.1699 8.89572 29.6787 20.8171 23.1699 20.8171 -27.2828 GPRESSAVG: 48037000 -85.2019 8.00597 24.0497 9.51107 28.659 20.2265 23.464 20.3943 -27.3088 TIMING: 48037000 CPU: 61532.5, 0.00880352/step Wall: 61532.5, 0.00880352/step, 4.80036 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48037000 1844.5371 10478.6683 6918.5755 67.8311 -68045.4051 -451.6459 0.0000 0.0000 22205.8983 -26981.5407 313.8028 -49187.4390 -26809.7744 312.4482 353.6807 367.0966 310880.4276 -27.6515 -27.9506 LDB: ============= START OF LOAD BALANCING ============== 61537.1 LDB: ============== END OF LOAD BALANCING =============== 61537.1 LDB: =============== DONE WITH MIGRATION ================ 61537.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61537.4 LDB: Largest compute 280 load 0.043790 is 14.7% of average load 0.298169 LDB: Average compute 0.011335 is 3.8% of average load 0.298169 LDB: TIME 61537.4 LOAD: AVG 0.298169 MAX 0.323092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61537.5 LOAD: AVG 0.298169 MAX 0.323092 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61537.5 LOAD: AVG 0.298169 MAX 0.315722 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61537.5 LDB: =============== DONE WITH MIGRATION ================ 61537.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48037500 -338.389 546.455 -609.355 546.455 -628.178 -46.606 -609.355 -46.606 -525.54 GPRESSURE: 48037500 -316.638 492.315 -515.889 377.827 -610.715 49.7459 -396.37 187.057 -492.722 PRESSAVG: 48037500 19.7176 32.3763 -52.0364 32.3763 -66.5797 12.2002 -52.0364 12.2002 14.2897 GPRESSAVG: 48037500 18.8393 33.3933 -51.242 33.0173 -65.5784 12.1707 -52.8702 12.9 13.4424 TIMING: 48037500 CPU: 61536.9, 0.00878231/step Wall: 61536.9, 0.00878231/step, 4.78758 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48037500 1880.2682 10471.0594 6859.4019 83.4842 -67437.6026 -665.8127 0.0000 0.0000 21848.9953 -26960.2063 308.7592 -48809.2016 -26798.4882 311.9615 -497.3694 -473.3585 313264.6076 -10.8575 -11.0989 PRESSURE: 48038000 326.488 -35.9779 60.7739 -35.9779 255.723 -151.867 60.7739 -151.867 310.848 GPRESSURE: 48038000 355.203 37.3951 -144.161 -143.788 254.618 -209.984 209.754 9.83487 323.851 PRESSAVG: 48038000 16.6319 35.6907 12.121 35.6907 1.38969 -35.4673 12.121 -35.4673 -27.7803 GPRESSAVG: 48038000 14.9251 35.0442 10.5939 35.0704 -1.82291 -36.6671 14.0143 -35.7252 -27.7194 TIMING: 48038000 CPU: 61541.4, 0.00889949/step Wall: 61541.4, 0.00889949/step, 4.85022 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48038000 1886.5011 10346.5480 6859.0048 88.5670 -67782.9480 -473.9094 0.0000 0.0000 21913.0147 -27163.2218 309.6639 -49076.2365 -26996.8712 310.6165 297.6865 311.2238 311181.7095 -3.2529 -4.8724 PRESSURE: 48038500 -505.463 80.6858 -522.711 80.6858 -652.539 403.261 -522.711 403.261 -281.057 GPRESSURE: 48038500 -547.365 124.067 -568.464 25.0317 -605.938 271.486 -399.4 283.09 -195.265 PRESSAVG: 48038500 -55.4472 -9.86246 -59.8919 -9.86246 65.925 -63.1597 -59.8919 -63.1597 -29.81 GPRESSAVG: 48038500 -56.6924 -11.9832 -59.9943 -11.1157 68.3436 -63.1572 -59.6004 -63.1971 -29.4037 TIMING: 48038500 CPU: 61545.8, 0.00882995/step Wall: 61545.8, 0.00882995/step, 4.8111 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48038500 1877.9961 10376.9804 6938.7590 81.6666 -67423.5991 -820.6591 0.0000 0.0000 22205.6084 -26763.2478 313.7987 -48968.8562 -26590.7452 311.3477 -479.6862 -449.5226 312097.6171 -6.4441 -5.9175 LDB: ============= START OF LOAD BALANCING ============== 61551.3 LDB: ============== END OF LOAD BALANCING =============== 61551.3 LDB: =============== DONE WITH MIGRATION ================ 61551.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61551.6 LDB: Largest compute 280 load 0.042101 is 14.1% of average load 0.298808 LDB: Average compute 0.011334 is 3.8% of average load 0.298808 LDB: TIME 61551.6 LOAD: AVG 0.298808 MAX 0.325364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61551.6 LOAD: AVG 0.298808 MAX 0.325364 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61551.6 LOAD: AVG 0.298808 MAX 0.316689 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61551.6 LDB: =============== DONE WITH MIGRATION ================ 61551.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48039000 -373.563 352.226 -132.205 352.226 -907.885 115.791 -132.205 115.791 -281.071 GPRESSURE: 48039000 -391.416 326.124 -113.423 229.033 -795.965 271.186 40.0228 150.837 -290.634 PRESSAVG: 48039000 48.8922 -79.611 -47.1183 -79.611 -5.54595 -11.1445 -47.1183 -11.1445 3.56383 GPRESSAVG: 48039000 49.5267 -80.7997 -46.6691 -80.3954 -4.55678 -12.424 -45.0927 -9.80714 4.75921 TIMING: 48039000 CPU: 61550.2, 0.00889108/step Wall: 61550.2, 0.00889108/step, 4.84317 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48039000 1880.1817 10346.8831 6931.0716 83.6859 -67651.6359 -634.6965 0.0000 0.0000 22126.3170 -26918.1930 312.6782 -49044.5100 -26743.0197 312.2439 -520.8394 -492.6718 311922.3560 15.6367 16.5764 PRESSURE: 48039500 -744.839 334.735 -30.0134 334.735 -224.813 224.903 -30.0134 224.903 88.3151 GPRESSURE: 48039500 -928.27 379.616 192.173 367.667 -31.9067 174.81 -356.827 330.5 45.2848 PRESSAVG: 48039500 30.4396 -13.238 36.8153 -13.238 -59.6611 1.35262 36.8153 1.35262 -35.1061 GPRESSAVG: 48039500 29.6736 -14.6394 37.4737 -12.806 -59.234 1.88716 38.0397 1.32737 -34.902 TIMING: 48039500 CPU: 61554.7, 0.00884837/step Wall: 61554.7, 0.00884837/step, 4.81867 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48039500 1903.7598 10386.4145 6940.9371 73.6536 -67873.8600 -591.4156 0.0000 0.0000 22028.8541 -27131.6565 311.3009 -49160.5106 -26959.9105 310.4637 -293.7789 -304.9638 312817.4414 -21.4426 -21.4875 WRITING COORDINATES TO DCD FILE AT STEP 48040000 WRITING COORDINATES TO RESTART FILE AT STEP 48040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48040000 -295.157 38.5731 423.306 38.5731 238.975 -102.266 423.306 -102.266 -28.6544 GPRESSURE: 48040000 -318.852 105.614 455.81 96.2762 200.875 -56.5802 311.087 -194.129 17.6996 PRESSAVG: 48040000 8.17171 -14.2326 50.7841 -14.2326 27.9176 -42.5136 50.7841 -42.5136 -5.0788 GPRESSAVG: 48040000 9.28774 -12.4562 53.483 -13.4948 27.9476 -43.0038 49.6438 -42.9611 -5.51342 TIMING: 48040000 CPU: 61559.1, 0.00889216/step Wall: 61559.1, 0.00889216/step, 4.84128 hours remaining, 3763.128906 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: 48040000 1865.5925 10461.7380 6940.2019 84.4386 -67629.9644 -591.8446 0.0000 0.0000 22155.1519 -26714.6860 313.0856 -48869.8379 -26541.9415 311.7047 -28.2791 -33.4258 311594.8602 10.3368 10.5740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48040000 PRESSURE: 48040500 447.859 -408.117 143.804 -408.117 121.186 402.779 143.804 402.779 391.298 GPRESSURE: 48040500 534.794 -352.898 -13.4333 -350.582 90.4104 413.329 102.445 283.708 371.776 PRESSAVG: 48040500 -39.1063 -27.2645 41.915 -27.2645 31.6124 -48.4945 41.915 -48.4945 -15.4858 GPRESSAVG: 48040500 -37.4774 -26.6627 40.6001 -27.0386 31.7416 -52.4868 42.6698 -46.075 -15.5975 TIMING: 48040500 CPU: 61563.5, 0.00884033/step Wall: 61563.5, 0.00884033/step, 4.81184 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48040500 1898.5630 10333.3471 6843.4813 81.6658 -67550.7105 -550.6740 0.0000 0.0000 21977.2333 -26967.0939 310.5714 -48944.3272 -26788.5368 312.3596 320.1141 332.3269 312252.2526 -7.6599 -7.1111 LDB: ============= START OF LOAD BALANCING ============== 61565.5 LDB: ============== END OF LOAD BALANCING =============== 61565.5 LDB: =============== DONE WITH MIGRATION ================ 61565.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61565.8 LDB: Largest compute 280 load 0.042140 is 14.1% of average load 0.299326 LDB: Average compute 0.011321 is 3.8% of average load 0.299326 LDB: TIME 61565.8 LOAD: AVG 0.299326 MAX 0.326837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61565.8 LOAD: AVG 0.299326 MAX 0.326837 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61565.8 LOAD: AVG 0.299326 MAX 0.317189 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61565.8 LDB: =============== DONE WITH MIGRATION ================ 61565.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48041000 353.35 106.284 308.941 106.284 621.342 180.39 308.941 180.39 628.21 GPRESSURE: 48041000 280.691 10.7163 259.051 110.138 668.672 50.6024 152.88 -24.8048 790.55 PRESSAVG: 48041000 -48.5263 -34.9392 23.5146 -34.9392 40.0602 63.3745 23.5146 63.3745 -3.12986 GPRESSAVG: 48041000 -51.6191 -37.4184 22.9537 -34.5158 42.2915 64.2366 23.4991 61.0936 -2.07361 TIMING: 48041000 CPU: 61567.9, 0.008853/step Wall: 61567.9, 0.008853/step, 4.81751 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48041000 1874.8310 10312.0318 6885.8085 75.7898 -67769.6890 -438.8227 0.0000 0.0000 21963.6122 -27096.4384 310.3789 -49060.0506 -26918.8856 311.4143 534.3008 579.9711 311392.2670 -3.8653 -3.8004 PRESSURE: 48041500 -576.162 -382.168 224.304 -382.168 374.639 -29.9654 224.304 -29.9654 62.8416 GPRESSURE: 48041500 -489.575 -325.178 305.85 -412.659 299.176 -107.555 89.5152 43.2071 130.963 PRESSAVG: 48041500 -11.0298 -55.807 57.4391 -55.807 18.7941 -49.9312 57.4391 -49.9312 5.19551 GPRESSAVG: 48041500 -12.438 -57.5263 56.1124 -56.7335 20.5975 -50.5932 58.1336 -52.2659 4.3024 TIMING: 48041500 CPU: 61572.3, 0.00877947/step Wall: 61572.3, 0.00877947/step, 4.77628 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48041500 1888.2983 10269.9853 6851.6866 84.9664 -67620.2987 -684.2892 0.0000 0.0000 22023.5519 -27186.0993 311.2259 -49209.6512 -27010.8399 309.6247 -46.2269 -19.8118 312184.9945 4.3199 4.1540 PRESSURE: 48042000 273.321 369.877 -88.475 369.877 770.233 443.273 -88.475 443.273 -140.191 GPRESSURE: 48042000 244.174 321.616 -99.6564 160.099 786.172 434.469 -94.8478 257.182 -97.5507 PRESSAVG: 48042000 29.8883 -74.4243 -21.9234 -74.4243 -68.763 -50.2968 -21.9234 -50.2968 1.15446 GPRESSAVG: 48042000 30.1505 -74.5758 -20.2857 -76.048 -68.5529 -50.459 -22.7491 -48.6917 0.440703 TIMING: 48042000 CPU: 61576.7, 0.00879327/step Wall: 61576.7, 0.00879327/step, 4.78256 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48042000 1869.5491 10294.2062 6850.5111 82.8472 -67772.2435 -498.4368 0.0000 0.0000 21904.9121 -27268.6544 309.5494 -49173.5666 -27089.1717 310.2948 301.1208 310.9317 310052.8267 -12.5734 -12.6539 LDB: ============= START OF LOAD BALANCING ============== 61579.5 LDB: ============== END OF LOAD BALANCING =============== 61579.6 LDB: =============== DONE WITH MIGRATION ================ 61579.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61579.9 LDB: Largest compute 2560 load 0.040390 is 13.5% of average load 0.299431 LDB: Average compute 0.011384 is 3.8% of average load 0.299431 LDB: TIME 61579.9 LOAD: AVG 0.299431 MAX 0.322467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61579.9 LOAD: AVG 0.299431 MAX 0.322467 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61579.9 LOAD: AVG 0.299431 MAX 0.317246 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61579.9 LDB: =============== DONE WITH MIGRATION ================ 61579.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48042500 -818.642 -126.916 298.048 -126.916 -275.342 -244.7 298.048 -244.7 -77.8761 GPRESSURE: 48042500 -648.161 -175.25 306.58 -107.746 -445.185 -275.73 172.041 -139.122 -1.08514 PRESSAVG: 48042500 -9.52102 14.5047 18.8054 14.5047 -26.665 17.7797 18.8054 17.7797 -1.83831 GPRESSAVG: 48042500 -8.52931 18.9267 18.2287 14.6633 -28.4874 17.723 17.2438 16.6417 -0.991119 TIMING: 48042500 CPU: 61581.1, 0.00881618/step Wall: 61581.1, 0.00881618/step, 4.7938 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48042500 1860.6753 10360.2929 6858.8927 94.0008 -67644.9137 -779.3607 0.0000 0.0000 21966.2688 -27284.1440 310.4164 -49250.4127 -27104.8971 310.2298 -390.6201 -364.8104 311308.4597 -12.6748 -12.6693 PRESSURE: 48043000 -23.6374 -277.694 -171.387 -277.694 -578.432 -68.794 -171.387 -68.794 -116.631 GPRESSURE: 48043000 96.9697 -406.729 22.55 -112.465 -708.727 112.842 -166.474 -255.299 -28.1358 PRESSAVG: 48043000 -34.8 15.3868 -14.931 15.3868 -12.3048 -18.2202 -14.931 -18.2202 47.6585 GPRESSAVG: 48043000 -33.9131 13.5696 -15.8018 14.9236 -11.2642 -16.5609 -13.2741 -17.762 47.1268 TIMING: 48043000 CPU: 61585.6, 0.00883311/step Wall: 61585.6, 0.00883311/step, 4.80178 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48043000 1865.4526 10345.9019 6873.2678 80.0002 -67678.2059 -820.9951 0.0000 0.0000 22028.7125 -27305.8661 311.2989 -49334.5786 -27124.5514 309.4380 -239.5668 -213.2977 311047.3064 0.1845 0.6498 PRESSURE: 48043500 -359.751 -291.881 54.3952 -291.881 264.891 382.373 54.3952 382.373 -527.156 GPRESSURE: 48043500 -347.214 -77.3905 117.729 -154.583 257.222 370.011 96.9647 450.579 -464.399 PRESSAVG: 48043500 41.7958 7.11252 2.22746 7.11252 -30.3085 38.0462 2.22746 38.0462 19.6013 GPRESSAVG: 48043500 41.487 8.16847 1.95323 5.52727 -31.1803 36.0229 1.31476 38.7173 20.7221 TIMING: 48043500 CPU: 61590, 0.00885515/step Wall: 61590, 0.00885515/step, 4.81253 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48043500 1864.8112 10313.4171 6891.0844 72.8344 -67791.4842 -533.7775 0.0000 0.0000 21832.6951 -27350.4195 308.5288 -49183.1146 -27179.9435 309.4573 -207.3387 -184.7968 311635.2547 10.3629 10.3429 LDB: ============= START OF LOAD BALANCING ============== 61593.7 LDB: ============== END OF LOAD BALANCING =============== 61593.7 LDB: =============== DONE WITH MIGRATION ================ 61593.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61594 LDB: Largest compute 280 load 0.039388 is 13.2% of average load 0.299517 LDB: Average compute 0.011326 is 3.8% of average load 0.299517 LDB: TIME 61594 LOAD: AVG 0.299517 MAX 0.321313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61594 LOAD: AVG 0.299517 MAX 0.321313 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61594 LOAD: AVG 0.299517 MAX 0.31635 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61594 LDB: =============== DONE WITH MIGRATION ================ 61594 Info: useSync: 1 useProxySync: 0 PRESSURE: 48044000 -227.245 250.791 230.818 250.791 -363.232 7.80091 230.818 7.80091 219.112 GPRESSURE: 48044000 -46.672 248.358 196.867 323.116 -356.524 90.4359 181.679 -90.4502 182.649 PRESSAVG: 48044000 -0.304858 21.9772 11.7891 21.9772 -20.9319 12.4695 11.7891 12.4695 -10.4745 GPRESSAVG: 48044000 -1.1684 20.5513 12.3855 24.3708 -21.7323 14.5149 11.5193 12.2572 -8.43587 TIMING: 48044000 CPU: 61594.4, 0.00880766/step Wall: 61594.4, 0.00880766/step, 4.78549 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48044000 1854.8604 10381.1151 6875.5166 80.1874 -68297.1018 -341.0078 0.0000 0.0000 22075.5203 -27370.9098 311.9603 -49446.4302 -27195.5953 309.5415 -123.7882 -73.5157 310285.2008 -10.5704 -10.4455 PRESSURE: 48044500 -564.134 -228.359 214.653 -228.359 -233.482 -13.8774 214.653 -13.8774 0.324651 GPRESSURE: 48044500 -482.398 18.5223 293.146 -260.546 -190.886 -52.2903 -31.04 2.10778 -23.5006 PRESSAVG: 48044500 81.0379 -56.4313 41.7459 -56.4313 -80.5636 75.0638 41.7459 75.0638 6.17025 GPRESSAVG: 48044500 81.2361 -56.8297 43.0672 -57.3379 -80.7258 75.5647 39.3195 74.0382 5.89777 TIMING: 48044500 CPU: 61598.7, 0.00872035/step Wall: 61598.7, 0.00872035/step, 4.73685 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48044500 1886.1344 10295.3286 6841.7144 74.3327 -68008.4146 -505.3607 0.0000 0.0000 22020.3550 -27395.9103 311.1808 -49416.2652 -27217.2677 310.0706 -265.7640 -232.2618 311973.4249 2.2149 2.1360 WRITING COORDINATES TO DCD FILE AT STEP 48045000 WRITING COORDINATES TO RESTART FILE AT STEP 48045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48045000 -360.928 71.9144 187.969 71.9144 -26.621 49.5343 187.969 49.5343 -765.648 GPRESSURE: 48045000 -340.428 -181.243 145.719 123.02 38.7297 44.052 -11.7508 106.838 -735.378 PRESSAVG: 48045000 -39.1191 37.4138 42.2602 37.4138 77.8195 71.6868 42.2602 71.6868 -5.97594 GPRESSAVG: 48045000 -40.5751 35.1365 43.0671 39.5521 78.6021 71.5382 42.967 72.8008 -4.83194 TIMING: 48045000 CPU: 61603.1, 0.00878798/step Wall: 61603.1, 0.00878798/step, 4.77236 hours remaining, 3763.128906 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: 48045000 1881.6602 10380.5605 6863.8957 94.4563 -67710.6755 -705.0365 0.0000 0.0000 21801.2486 -27393.8906 308.0845 -49195.1392 -27212.8571 309.4461 -384.3990 -345.6921 311104.7234 10.9082 11.0650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48045000 LDB: ============= START OF LOAD BALANCING ============== 61607.7 LDB: ============== END OF LOAD BALANCING =============== 61607.7 LDB: =============== DONE WITH MIGRATION ================ 61607.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61608.1 LDB: Largest compute 280 load 0.039702 is 13.3% of average load 0.299205 LDB: Average compute 0.011316 is 3.8% of average load 0.299205 LDB: TIME 61608.1 LOAD: AVG 0.299205 MAX 0.328604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61608.1 LOAD: AVG 0.299205 MAX 0.328604 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61608.1 LOAD: AVG 0.299205 MAX 0.316935 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61608.1 LDB: =============== DONE WITH MIGRATION ================ 61608.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48045500 -172.259 133.187 -90.8655 133.187 -313.496 -76.3974 -90.8655 -76.3974 417.76 GPRESSURE: 48045500 -153.958 -85.6325 -80.5044 48.8722 -95.1604 -197.922 -8.17148 -109.285 235.944 PRESSAVG: 48045500 0.253051 34.5999 20.5696 34.5999 -43.4935 86.642 20.5696 86.642 9.77056 GPRESSAVG: 48045500 0.241215 33.9043 22.0514 37.1706 -43.9497 87.0692 21.3715 88.9055 10.1648 TIMING: 48045500 CPU: 61607.6, 0.00883524/step Wall: 61607.6, 0.00883524/step, 4.7968 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48045500 1836.3414 10311.1779 6883.0627 77.7710 -67784.8625 -678.9805 0.0000 0.0000 21857.5883 -27497.9016 308.8806 -49355.4900 -27324.9670 309.2723 -22.6652 -4.3915 311286.3168 -11.1566 -11.1812 PRESSURE: 48046000 -644.18 125.157 -115.29 125.157 -752.431 436.582 -115.29 436.582 -822.157 GPRESSURE: 48046000 -833.005 266.879 -207.262 214.554 -553.94 340.843 -58.8087 336.089 -690.461 PRESSAVG: 48046000 -30.1202 24.7916 10.6721 24.7916 -7.39368 -18.7867 10.6721 -18.7867 -26.0257 GPRESSAVG: 48046000 -30.4477 25.3399 8.25313 24.0811 -6.80538 -18.3881 12.5869 -20.5773 -27.2328 TIMING: 48046000 CPU: 61612, 0.00880861/step Wall: 61612, 0.00880861/step, 4.78112 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48046000 1928.7419 10273.4354 6807.0426 73.1410 -67582.2769 -794.4715 0.0000 0.0000 21987.1440 -27307.2436 310.7114 -49294.3876 -27124.6191 309.3499 -739.5895 -692.4687 311756.0021 -21.1799 -21.4953 PRESSURE: 48046500 -142.788 -115.242 87.4604 -115.242 99.4251 -60.2457 87.4604 -60.2457 164.079 GPRESSURE: 48046500 -81.1883 110.457 151.381 -72.5243 51.3283 -72.769 -176.845 19.5864 172.464 PRESSAVG: 48046500 -16.2688 -0.0611331 -14.3539 -0.0611331 33.9551 43.3996 -14.3539 43.3996 2.84484 GPRESSAVG: 48046500 -15.5492 1.18813 -15.5666 0.499789 32.8756 43.8166 -14.3972 43.6802 2.66437 TIMING: 48046500 CPU: 61616.4, 0.00888932/step Wall: 61616.4, 0.00888932/step, 4.82369 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48046500 1881.4653 10297.9948 6891.1236 76.5727 -67796.5552 -501.7326 0.0000 0.0000 21963.8143 -27187.3171 310.3817 -49151.1314 -27020.2338 310.1717 40.2385 47.5348 310886.2603 6.8437 6.6636 LDB: ============= START OF LOAD BALANCING ============== 61621.9 LDB: ============== END OF LOAD BALANCING =============== 61621.9 LDB: =============== DONE WITH MIGRATION ================ 61621.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61622.2 LDB: Largest compute 2561 load 0.043242 is 14.5% of average load 0.299158 LDB: Average compute 0.011330 is 3.8% of average load 0.299158 LDB: TIME 61622.2 LOAD: AVG 0.299158 MAX 0.322825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61622.2 LOAD: AVG 0.299158 MAX 0.322825 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61622.2 LOAD: AVG 0.299158 MAX 0.315908 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61622.3 LDB: =============== DONE WITH MIGRATION ================ 61622.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48047000 -387.157 -313.802 13.9795 -313.802 -754.423 -407.295 13.9795 -407.295 -40.3204 GPRESSURE: 48047000 -271.226 -147.106 -2.31214 -390.184 -778.489 -417.71 49.9583 -221.111 -84.8607 PRESSAVG: 48047000 70.7941 -31.5735 28.3074 -31.5735 -52.8293 4.29462 28.3074 4.29462 4.80382 GPRESSAVG: 48047000 69.8146 -30.1231 30.3541 -31.4106 -52.928 2.80467 25.0635 5.81703 5.3315 TIMING: 48047000 CPU: 61620.8, 0.0088601/step Wall: 61620.8, 0.0088601/step, 4.80661 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48047000 1889.4438 10388.0168 6847.4020 86.8218 -67569.2738 -782.7922 0.0000 0.0000 22098.2946 -27042.0870 312.2822 -49140.3816 -26866.8902 310.3088 -393.9670 -378.1917 311110.7153 7.5895 7.4060 PRESSURE: 48047500 -95.6313 102.876 -148.024 102.876 -325.674 145.654 -148.024 145.654 394.409 GPRESSURE: 48047500 -80.2515 83.5822 -148.339 26.2647 -292.545 341.787 -63.338 -17.1251 334.866 PRESSAVG: 48047500 11.6148 0.299591 -14.5035 0.299591 -48.8696 -6.06602 -14.5035 -6.06602 5.71251 GPRESSAVG: 48047500 11.0917 1.59816 -13.4213 -3.14518 -46.8255 -4.92709 -11.9641 -5.07761 3.34176 TIMING: 48047500 CPU: 61625.3, 0.00883128/step Wall: 61625.3, 0.00883128/step, 4.78974 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48047500 1919.3468 10437.9961 6906.1904 93.4217 -67379.7317 -784.3810 0.0000 0.0000 21913.3734 -26893.7841 309.6689 -48807.1575 -26731.9496 311.2807 -8.9656 -12.6433 311066.4690 -10.5141 -10.7973 PRESSURE: 48048000 -55.6368 358.806 -200.576 358.806 249.936 260.157 -200.576 260.157 -303.582 GPRESSURE: 48048000 -22.194 143.812 -324.084 224.113 446.356 216.303 -135.125 89.1307 -425.177 PRESSAVG: 48048000 35.031 21.2477 -1.74628 21.2477 -67.5217 10.1578 -1.74628 10.1578 -6.8675 GPRESSAVG: 48048000 35.773 17.6769 -2.93987 22.0469 -67.4191 8.91169 -1.95258 11.4795 -5.46241 TIMING: 48048000 CPU: 61629.7, 0.00879334/step Wall: 61629.7, 0.00879334/step, 4.76794 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48048000 1873.0437 10438.6501 6920.8577 73.3003 -67787.7105 -497.2574 0.0000 0.0000 22024.1485 -26954.9676 311.2344 -48979.1161 -26791.0787 310.7173 -36.4277 -0.3385 311336.9177 -13.1194 -12.3695 PRESSURE: 48048500 -32.2583 74.1002 107.762 74.1002 687.444 -239.446 107.762 -239.446 -195.908 GPRESSURE: 48048500 157.942 40.7222 -45.9606 60.6096 561.072 -243.276 -7.06362 -91.6191 -231.987 PRESSAVG: 48048500 27.6279 15.5604 0.966168 15.5604 -19.2238 -41.4397 0.966168 -41.4397 -14.2743 GPRESSAVG: 48048500 27.7073 16.1727 -1.05973 14.9493 -20.642 -41.4392 2.78183 -40.7992 -14.8294 TIMING: 48048500 CPU: 61634, 0.00876743/step Wall: 61634, 0.00876743/step, 4.75268 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48048500 1868.8292 10286.0846 6861.9665 84.5089 -67669.3970 -661.5587 0.0000 0.0000 21987.9440 -27241.6225 310.7227 -49229.5665 -27067.3304 310.6607 153.0926 162.3425 310489.1897 -1.9567 -2.5880 LDB: ============= START OF LOAD BALANCING ============== 61636 LDB: ============== END OF LOAD BALANCING =============== 61636 LDB: =============== DONE WITH MIGRATION ================ 61636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61636.3 LDB: Largest compute 109 load 0.040286 is 13.5% of average load 0.299442 LDB: Average compute 0.011386 is 3.8% of average load 0.299442 LDB: TIME 61636.3 LOAD: AVG 0.299442 MAX 0.320398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61636.3 LOAD: AVG 0.299442 MAX 0.320398 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61636.3 LOAD: AVG 0.299442 MAX 0.317164 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61636.3 LDB: =============== DONE WITH MIGRATION ================ 61636.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48049000 58.1682 197.599 -265.55 197.599 10.5919 43.5081 -265.55 43.5081 76.3702 GPRESSURE: 48049000 162.934 218.211 -402.495 141.823 77.2081 135.421 -420.112 -115.245 -22.1055 PRESSAVG: 48049000 103.938 -45.281 49.179 -45.281 -75.6758 75.0657 49.179 75.0657 -8.63425 GPRESSAVG: 48049000 104.043 -49.0548 50.7075 -45.2405 -74.2351 75.5044 50.5902 75.3889 -6.52768 TIMING: 48049000 CPU: 61638.5, 0.00892829/step Wall: 61638.5, 0.00892829/step, 4.83864 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48049000 1883.4787 10302.0079 6825.0057 80.8454 -67697.9571 -685.9941 0.0000 0.0000 22174.5670 -27118.0466 313.3600 -49292.6135 -26950.4890 310.6892 48.3768 72.6788 310558.9099 6.5425 7.7600 PRESSURE: 48049500 -255.734 354.168 228.238 354.168 -97.1032 -145.259 228.238 -145.259 -493.886 GPRESSURE: 48049500 -228.933 179.716 224.717 316.349 -139.604 -362.381 267.88 -6.78991 -469.628 PRESSAVG: 48049500 -8.65839 -31.4376 -12.7068 -31.4376 -4.11837 2.80597 -12.7068 2.80597 -16.5569 GPRESSAVG: 48049500 -8.90968 -30.8534 -12.9771 -31.1407 -5.25115 1.98164 -14.2467 3.2647 -16.4087 TIMING: 48049500 CPU: 61643, 0.00897515/step Wall: 61643, 0.00897515/step, 4.86279 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48049500 1890.0963 10304.3341 6830.7914 92.8432 -67646.3189 -672.1850 0.0000 0.0000 21915.8325 -27284.6063 309.7037 -49200.4388 -27119.4515 311.5127 -282.2411 -279.3882 312365.1786 -9.7779 -10.1898 WRITING COORDINATES TO DCD FILE AT STEP 48050000 WRITING COORDINATES TO RESTART FILE AT STEP 48050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48050000 120.076 -22.3858 -202.971 -22.3858 44.9724 234.071 -202.971 234.071 -395.842 GPRESSURE: 48050000 -71.8486 175.222 -191.265 114.157 205.194 428.928 -276.768 306.954 -332.894 PRESSAVG: 48050000 41.8594 46.8279 78.4953 46.8279 -75.3362 48.6896 78.4953 48.6896 -22.3339 GPRESSAVG: 48050000 40.2707 46.372 78.4748 49.5006 -75.1643 48.5048 79.7868 48.4625 -22.2011 TIMING: 48050000 CPU: 61647.5, 0.00911718/step Wall: 61647.5, 0.00911718/step, 4.93847 hours remaining, 3763.128906 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: 48050000 1839.8461 10235.9922 6839.2024 85.5329 -67891.7060 -543.5110 0.0000 0.0000 21786.5844 -27648.0590 307.8772 -49434.6434 -27474.5873 309.2701 -76.9311 -66.5160 310971.3599 -18.6036 -19.0316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48050000 LDB: ============= START OF LOAD BALANCING ============== 61650.4 LDB: ============== END OF LOAD BALANCING =============== 61650.4 LDB: =============== DONE WITH MIGRATION ================ 61650.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61650.7 LDB: Largest compute 280 load 0.042261 is 14.1% of average load 0.300445 LDB: Average compute 0.011394 is 3.8% of average load 0.300445 LDB: TIME 61650.7 LOAD: AVG 0.300445 MAX 0.327432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61650.7 LOAD: AVG 0.300445 MAX 0.327432 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61650.7 LOAD: AVG 0.300445 MAX 0.317881 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61650.7 LDB: =============== DONE WITH MIGRATION ================ 61650.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48050500 360.025 65.1601 -228.137 65.1601 529.039 -22.8449 -228.137 -22.8449 156.87 GPRESSURE: 48050500 224.899 -86.3881 -235.341 -69.7621 621.599 158.263 -201.298 23.5865 170.216 PRESSAVG: 48050500 13.0148 -75.6868 19.2291 -75.6868 83.8199 -1.45264 19.2291 -1.45264 -22.7295 GPRESSAVG: 48050500 11.0402 -74.637 19.2207 -75.9362 84.9421 -1.50101 19.3637 -2.39044 -23.8538 TIMING: 48050500 CPU: 61652, 0.00884066/step Wall: 61652, 0.00884066/step, 4.78746 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48050500 1903.2095 10472.3579 6886.3328 86.7261 -67826.7976 -602.9873 0.0000 0.0000 21967.1888 -27113.9698 310.4294 -49081.1585 -26931.7184 309.7698 348.6445 338.9043 310195.8739 24.7017 24.0428 PRESSURE: 48051000 231.784 -151.14 -103.2 -151.14 -6.49025 167.316 -103.2 167.316 -52.5991 GPRESSURE: 48051000 271.551 -203.807 6.50252 -103.571 110.033 61.1381 -177.974 157.341 -203.564 PRESSAVG: 48051000 -86.1271 -49.4431 -35.5611 -49.4431 19.5915 -46.1811 -35.5611 -46.1811 -5.11432 GPRESSAVG: 48051000 -85.6699 -46.6838 -36.3471 -49.2205 17.3624 -45.8402 -34.2332 -45.5555 -4.35859 TIMING: 48051000 CPU: 61656.4, 0.00882423/step Wall: 61656.4, 0.00882423/step, 4.77734 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48051000 1847.2093 10267.1440 6846.2051 83.6524 -67790.8094 -507.2886 0.0000 0.0000 21762.2604 -27491.6269 307.5335 -49253.8873 -27322.4121 309.3377 57.5649 59.3400 311324.5356 -23.8833 -24.2220 PRESSURE: 48051500 125.755 -280.755 68.9214 -280.755 16.8834 77.7164 68.9214 77.7164 -128.991 GPRESSURE: 48051500 30.1775 -310.227 210.132 -458.184 234.445 24.419 154.725 176.33 -135.644 PRESSAVG: 48051500 -28.484 -45.202 9.3051 -45.202 17.972 -92.1176 9.3051 -92.1176 -40.8381 GPRESSAVG: 48051500 -29.4316 -47.0352 11.3804 -43.2549 20.1811 -90.3604 6.47986 -93.0213 -39.8225 TIMING: 48051500 CPU: 61660.8, 0.00883711/step Wall: 61660.8, 0.00883711/step, 4.78308 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48051500 1888.1027 10175.5145 6838.9209 89.7494 -67413.1107 -799.7513 0.0000 0.0000 22043.5859 -27176.9885 311.5090 -49220.5745 -27013.0067 309.5087 4.5493 42.9928 311024.0374 -17.1167 -16.3577 LDB: ============= START OF LOAD BALANCING ============== 61664.5 LDB: ============== END OF LOAD BALANCING =============== 61664.5 LDB: =============== DONE WITH MIGRATION ================ 61664.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61664.9 LDB: Largest compute 280 load 0.043549 is 14.5% of average load 0.299548 LDB: Average compute 0.011378 is 3.8% of average load 0.299548 LDB: TIME 61664.9 LOAD: AVG 0.299548 MAX 0.322842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61664.9 LOAD: AVG 0.299548 MAX 0.322842 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61664.9 LOAD: AVG 0.299548 MAX 0.317033 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61664.9 LDB: =============== DONE WITH MIGRATION ================ 61664.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48052000 -192.992 338.849 102.183 338.849 -52.5884 -128.613 102.183 -128.613 -435.862 GPRESSURE: 48052000 -206.273 326.927 172.277 265.903 -121.176 -74.7559 124.429 -269.756 -352.618 PRESSAVG: 48052000 -40.2542 -42.2524 -0.197363 -42.2524 76.4721 28.5962 -0.197363 28.5962 24.7111 GPRESSAVG: 48052000 -39.4737 -42.6636 -0.892546 -41.717 76.2449 29.5507 -0.918308 32.662 25.0119 TIMING: 48052000 CPU: 61665.2, 0.00882332/step Wall: 61665.2, 0.00882332/step, 4.7744 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48052000 1887.2595 10361.7226 6879.0025 69.8710 -67817.3628 -555.9236 0.0000 0.0000 22091.4752 -27083.9557 312.1858 -49175.4308 -26906.9705 310.3454 -227.1477 -226.6890 310931.8144 20.3097 20.5944 PRESSURE: 48052500 -902.394 49.4549 -422.885 49.4549 -198.745 -227.254 -422.885 -227.254 -749.531 GPRESSURE: 48052500 -793.053 -145.294 -262.747 57.3864 -226.593 -166.019 -387.784 42.2212 -702.154 PRESSAVG: 48052500 -15.8769 -35.5248 -39.0799 -35.5248 19.1833 -30.5394 -39.0799 -30.5394 -16.1792 GPRESSAVG: 48052500 -16.5246 -35.8412 -38.9115 -35.6568 20.2562 -29.6346 -38.1487 -29.1557 -18.3847 TIMING: 48052500 CPU: 61669.6, 0.00877735/step Wall: 61669.6, 0.00877735/step, 4.7483 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48052500 1853.0642 10309.0254 6839.1325 89.5445 -67760.3106 -708.7480 0.0000 0.0000 21986.8271 -27391.4648 310.7070 -49378.2919 -27213.6242 309.4773 -616.8899 -573.9337 312141.4464 -4.2909 -4.8844 PRESSURE: 48053000 373.11 309.844 201.945 309.844 92.9807 -53.066 201.945 -53.066 843.008 GPRESSURE: 48053000 455.383 12.749 216.108 175.849 204.976 -146.119 70.753 -8.25261 741.749 PRESSAVG: 48053000 -95.5291 -98.7573 -6.57938 -98.7573 54.5661 30.0664 -6.57938 30.0664 -19.3783 GPRESSAVG: 48053000 -97.3591 -98.5687 -6.67211 -99.5591 54.1353 30.6226 -6.23268 29.2442 -18.4472 TIMING: 48053000 CPU: 61674, 0.00883441/step Wall: 61674, 0.00883441/step, 4.77794 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48053000 1853.4649 10286.9657 6857.3244 93.3456 -67764.0322 -471.8902 0.0000 0.0000 21805.6423 -27339.1795 308.1465 -49144.8218 -27166.0153 309.2665 436.3662 467.3694 311761.4023 -20.1138 -20.5570 LDB: ============= START OF LOAD BALANCING ============== 61678.6 LDB: ============== END OF LOAD BALANCING =============== 61678.6 LDB: =============== DONE WITH MIGRATION ================ 61678.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61678.9 LDB: Largest compute 280 load 0.039275 is 13.1% of average load 0.300544 LDB: Average compute 0.011354 is 3.8% of average load 0.300544 LDB: TIME 61678.9 LOAD: AVG 0.300544 MAX 0.322026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61678.9 LOAD: AVG 0.300544 MAX 0.322026 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61678.9 LOAD: AVG 0.300544 MAX 0.31809 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61678.9 LDB: =============== DONE WITH MIGRATION ================ 61678.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48053500 -25.4917 -162.831 -86.1618 -162.831 -28.895 87.3357 -86.1618 87.3357 -565 GPRESSURE: 48053500 -48.3865 -151.237 2.40175 -174.425 40.8578 -60.69 -91.8829 -96.6856 -549.81 PRESSAVG: 48053500 2.44701 -26.9213 83.0496 -26.9213 -10.495 -49.9818 83.0496 -49.9818 -7.37388 GPRESSAVG: 48053500 2.90412 -29.5605 83.3832 -27.0247 -10.7799 -49.5572 85.0021 -52.6199 -6.98556 TIMING: 48053500 CPU: 61678.4, 0.00881666/step Wall: 61678.4, 0.00881666/step, 4.76712 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48053500 1827.2473 10305.6030 6875.9916 78.6400 -67808.2502 -557.3397 0.0000 0.0000 21976.5439 -27301.5641 310.5616 -49278.1080 -27128.1021 308.8857 -206.4623 -185.7795 311552.3248 -5.1406 -4.9538 PRESSURE: 48054000 -33.696 27.203 -8.56972 27.203 -549.661 49.7391 -8.56972 49.7391 -490.204 GPRESSURE: 48054000 -21.6474 -22.3739 52.303 48.1651 -546.835 -5.84321 -52.1621 45.2163 -465.816 PRESSAVG: 48054000 -41.5213 -71.1757 -1.22745 -71.1757 45.2924 -30.0264 -1.22745 -30.0264 29.6829 GPRESSAVG: 48054000 -41.7843 -71.2863 -3.67386 -72.1224 44.5489 -32.1757 -2.11922 -29.0585 29.1276 TIMING: 48054000 CPU: 61682.9, 0.00886558/step Wall: 61682.9, 0.00886558/step, 4.79234 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48054000 1865.3233 10290.9637 6857.9689 85.9002 -67879.0210 -492.0186 0.0000 0.0000 22112.2146 -27158.6690 312.4789 -49270.8836 -26980.9022 310.4298 -357.8538 -344.7662 312520.2053 11.1513 10.6307 PRESSURE: 48054500 -234.596 129.411 386.854 129.411 18.1806 -27.6628 386.854 -27.6628 -622.956 GPRESSURE: 48054500 -276.346 -21.824 340.547 -6.53064 68.4477 -4.836 347.035 -17.4788 -570.082 PRESSAVG: 48054500 42.927 -68.3664 22.1549 -68.3664 -41.4118 -30.4091 22.1549 -30.4091 -17.4428 GPRESSAVG: 48054500 43.4974 -67.5378 21.0684 -68.6135 -40.7663 -29.0005 23.2081 -30.4408 -18.5126 TIMING: 48054500 CPU: 61687.3, 0.00890881/step Wall: 61687.3, 0.00890881/step, 4.81447 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48054500 1848.5761 10321.3459 6883.5453 86.1956 -67744.0744 -719.1733 0.0000 0.0000 22070.8987 -27252.6862 311.8950 -49323.5849 -27071.5803 310.6375 -279.7904 -259.3269 312807.0620 -5.3092 -5.2605 LDB: ============= START OF LOAD BALANCING ============== 61692.8 LDB: ============== END OF LOAD BALANCING =============== 61692.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61692.8 LDB: ============= START OF LOAD BALANCING ============== 61693.2 LDB: Largest compute 280 load 0.040698 is 13.6% of average load 0.299404 LDB: Average compute 0.011333 is 3.8% of average load 0.299404 LDB: TIME 61693.2 LOAD: AVG 0.299404 MAX 0.324042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61693.2 LOAD: AVG 0.299404 MAX 0.324042 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61693.2 LOAD: AVG 0.299404 MAX 0.316655 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61693.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61693.2 WRITING COORDINATES TO DCD FILE AT STEP 48055000 WRITING COORDINATES TO RESTART FILE AT STEP 48055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48055000 -77.4322 230.891 148.937 230.891 -512.824 87.262 148.937 87.262 -125.988 GPRESSURE: 48055000 -131.938 227.072 13.5273 46.0939 -520.391 68.7557 117.06 108.71 -75.6334 PRESSAVG: 48055000 -4.27542 -10.16 11.6577 -10.16 20.2601 -3.73325 11.6577 -3.73325 8.69103 GPRESSAVG: 48055000 -7.38803 -7.01497 12.864 -6.52909 20.021 -2.41785 9.59549 -6.42509 8.01524 TIMING: 48055000 CPU: 61691.8, 0.00889654/step Wall: 61691.8, 0.00889654/step, 4.8066 hours remaining, 3763.128906 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: 48055000 1834.4169 10263.8715 6861.1304 94.4856 -67820.0583 -543.5486 0.0000 0.0000 21882.8034 -27426.8992 309.2369 -49309.7026 -27239.4523 310.0116 -238.7482 -242.6540 312682.5632 8.2252 6.8827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48055000 PRESSURE: 48055500 -80.4346 -41.3933 105.515 -41.3933 -489.682 -28.6139 105.515 -28.6139 157.986 GPRESSURE: 48055500 -160.888 43.7439 187.616 -8.0126 -239.55 0.516485 231.614 -88.2371 18.9621 PRESSAVG: 48055500 -15.6463 -20.1792 31.8706 -20.1792 35.6289 21.0973 31.8706 21.0973 21.1203 GPRESSAVG: 48055500 -17.3616 -21.5536 29.5844 -20.1812 36.3116 22.032 34.013 22.8069 20.7209 TIMING: 48055500 CPU: 61696.2, 0.00883934/step Wall: 61696.2, 0.00883934/step, 4.77447 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48055500 1874.7236 10381.3392 6847.9113 79.0051 -67239.7986 -871.2047 0.0000 0.0000 21937.7206 -26990.3035 310.0130 -48928.0241 -26823.6139 310.2426 -137.3772 -127.1586 312042.5776 13.7010 13.2236 PRESSURE: 48056000 -359.299 -19.6511 67.3052 -19.6511 168.701 -101.743 67.3052 -101.743 -133.046 GPRESSURE: 48056000 -344.901 -6.61808 153.082 -170.806 165.023 -38.7865 -38.8249 -84.062 -78.6428 PRESSAVG: 48056000 -10.3252 24.9387 -57.1771 24.9387 -11.6333 51.8977 -57.1771 51.8977 24.0397 GPRESSAVG: 48056000 -9.16273 24.6224 -56.9901 24.4899 -12.836 50.9394 -56.8703 52.1462 25.9011 TIMING: 48056000 CPU: 61700.6, 0.00885596/step Wall: 61700.6, 0.00885596/step, 4.78222 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48056000 1884.7366 10303.4769 6878.9593 91.3786 -67758.4913 -542.9173 0.0000 0.0000 22056.0984 -27086.7589 311.6859 -49142.8573 -26908.3182 311.6761 -107.8812 -86.1736 311213.8820 0.6937 1.3008 PRESSURE: 48056500 -65.1928 579.172 -153.75 579.172 -285.978 -64.9457 -153.75 -64.9457 -176.754 GPRESSURE: 48056500 -45.9738 368.716 -175.865 416.055 -250.615 0.334585 -217.476 -113.961 -145.482 PRESSAVG: 48056500 -29.7159 10.3097 -19.4945 10.3097 47.8018 -0.893529 -19.4945 -0.893529 11.8308 GPRESSAVG: 48056500 -29.3924 10.5046 -19.4302 9.8418 48.5192 -0.902006 -19.007 -0.539217 11.4239 TIMING: 48056500 CPU: 61705, 0.00879725/step Wall: 61705, 0.00879725/step, 4.74929 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48056500 1837.8311 10186.6714 6922.4048 86.6683 -67521.1327 -628.7892 0.0000 0.0000 21979.1063 -27137.2398 310.5978 -49116.3462 -26964.7232 311.1191 -175.9750 -147.3567 311389.6488 9.9722 10.1835 LDB: ============= START OF LOAD BALANCING ============== 61706.9 LDB: ============== END OF LOAD BALANCING =============== 61706.9 LDB: =============== DONE WITH MIGRATION ================ 61706.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61707.3 LDB: Largest compute 2541 load 0.039783 is 13.3% of average load 0.299681 LDB: Average compute 0.011352 is 3.8% of average load 0.299681 LDB: TIME 61707.3 LOAD: AVG 0.299681 MAX 0.316894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61707.3 LOAD: AVG 0.299681 MAX 0.316894 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61707.3 LOAD: AVG 0.299681 MAX 0.316894 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61707.3 LDB: =============== DONE WITH MIGRATION ================ 61707.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48057000 -87.2982 -77.501 36.6611 -77.501 -138.022 266.968 36.6611 266.968 42.9891 GPRESSURE: 48057000 -65.8628 -66.7081 -129.465 -234.732 -49.3398 79.3679 10.6962 219.347 -32.6707 PRESSAVG: 48057000 11.0392 -27.497 42.5273 -27.497 13.1531 64.5954 42.5273 64.5954 12.6492 GPRESSAVG: 48057000 10.7193 -26.0158 43.2993 -25.4219 12.5809 64.0713 41.2859 63.2085 11.9599 TIMING: 48057000 CPU: 61709.5, 0.00889833/step Wall: 61709.5, 0.00889833/step, 4.80263 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48057000 1898.5292 10287.1232 6803.8373 72.1652 -67664.5741 -521.9951 0.0000 0.0000 21991.9141 -27133.0003 310.7788 -49124.9143 -26948.5565 311.4834 -60.7770 -49.2911 312960.6204 12.2805 11.7533 PRESSURE: 48057500 19.3355 -257.417 142.263 -257.417 279.355 -262.115 142.263 -262.115 -370.227 GPRESSURE: 48057500 118.311 -184.955 17.261 -341.764 337.666 18.4072 30.2776 -127.119 -434.768 PRESSAVG: 48057500 -48.5795 -15.9261 -76.0062 -15.9261 52.2071 28.1846 -76.0062 28.1846 5.88864 GPRESSAVG: 48057500 -48.9121 -16.5749 -75.3568 -17.0842 53.2073 28.984 -75.9388 25.5863 5.95407 TIMING: 48057500 CPU: 61713.9, 0.00890271/step Wall: 61713.9, 0.00890271/step, 4.80376 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48057500 1881.2172 10190.1945 6867.6502 84.0332 -67820.4589 -436.2504 0.0000 0.0000 21808.4576 -27425.1568 308.1863 -49233.6144 -27260.6989 309.6946 -23.8455 7.0699 311565.8958 3.1721 3.4164 PRESSURE: 48058000 210.658 396.442 106.466 396.442 -79.4522 -91.502 106.466 -91.502 -57.3257 GPRESSURE: 48058000 225.956 266.72 47.6248 407.039 60.2376 -40.7945 266.967 -115.708 -64.5818 PRESSAVG: 48058000 -13.3215 -4.92272 20.3672 -4.92272 46.3715 -18.5267 20.3672 -18.5267 -11.9567 GPRESSAVG: 48058000 -11.7021 -6.776 20.0182 -5.3163 45.9001 -22.0925 21.0434 -19.9409 -8.66007 TIMING: 48058000 CPU: 61718.4, 0.00893699/step Wall: 61718.4, 0.00893699/step, 4.82101 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48058000 1875.9899 10304.7868 6842.8671 92.0154 -67850.6720 -643.4740 0.0000 0.0000 21809.1795 -27569.3074 308.1965 -49378.4869 -27403.1623 308.3897 24.6267 73.8706 311572.5141 7.0311 8.5126 LDB: ============= START OF LOAD BALANCING ============== 61721.2 LDB: ============== END OF LOAD BALANCING =============== 61721.2 LDB: =============== DONE WITH MIGRATION ================ 61721.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61721.6 LDB: Largest compute 2560 load 0.040663 is 13.6% of average load 0.299193 LDB: Average compute 0.011341 is 3.8% of average load 0.299193 LDB: TIME 61721.6 LOAD: AVG 0.299193 MAX 0.324156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61721.6 LOAD: AVG 0.299193 MAX 0.324156 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61721.6 LOAD: AVG 0.299193 MAX 0.316963 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61721.6 LDB: =============== DONE WITH MIGRATION ================ 61721.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48058500 -569.938 -34.5262 -130.804 -34.5262 -458.453 81.1111 -130.804 81.1111 343.717 GPRESSURE: 48058500 -423.96 -64.7276 -107.367 101.92 -387.078 -53.7032 -111.473 -84.4035 237.733 PRESSAVG: 48058500 -27.8771 32.3903 -41.0637 32.3903 117.906 -8.57385 -41.0637 -8.57385 -10.8224 GPRESSAVG: 48058500 -27.6296 34.1174 -40.6665 34.2119 117.434 -7.57528 -43.9273 -9.48479 -11.6836 TIMING: 48058500 CPU: 61722.8, 0.00885141/step Wall: 61722.8, 0.00885141/step, 4.77362 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48058500 1850.8225 10337.9650 6888.4246 83.6380 -67941.2357 -580.2550 0.0000 0.0000 21803.0578 -27557.5827 308.1100 -49360.6405 -27379.7364 308.3390 -228.2243 -191.1018 310680.7001 26.4023 26.0401 PRESSURE: 48059000 660.955 229.837 0.940585 229.837 974.986 -247.403 0.940585 -247.403 -835.631 GPRESSURE: 48059000 665.433 269.105 -176.583 94.0224 906.703 -170.167 47.2493 -300.387 -768.466 PRESSAVG: 48059000 -8.23013 66.0922 1.65048 66.0922 23.419 57.9907 1.65048 57.9907 -4.90496 GPRESSAVG: 48059000 -8.84469 65.2005 2.13638 63.172 23.3556 57.9523 1.99153 56.7755 -4.87038 TIMING: 48059000 CPU: 61727.2, 0.00885668/step Wall: 61727.2, 0.00885668/step, 4.77523 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48059000 1806.7233 10380.7917 6893.0657 70.8690 -67711.4896 -571.0562 0.0000 0.0000 21829.4045 -27301.6916 308.4823 -49131.0961 -27137.1787 307.2959 266.7700 267.8900 311947.6526 3.4280 3.2135 PRESSURE: 48059500 -513.209 189.225 -127.249 189.225 -5.97609 -10.3611 -127.249 -10.3611 292.768 GPRESSURE: 48059500 -647.693 135.86 -153.259 184.513 -61.5949 -24.2148 -114.293 178.188 444.11 PRESSAVG: 48059500 13.2038 47.1578 14.3987 47.1578 -18.9246 20.0243 14.3987 20.0243 7.23232 GPRESSAVG: 48059500 13.5936 49.6762 15.4589 50.2597 -17.9998 20.6412 13.1635 20.1074 7.18835 TIMING: 48059500 CPU: 61731.6, 0.00882849/step Wall: 61731.6, 0.00882849/step, 4.7588 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48059500 1849.6354 10272.6409 6901.1694 86.2560 -68025.8696 -477.9470 0.0000 0.0000 21848.6351 -27545.4800 308.7541 -49394.1150 -27367.0271 308.6560 -75.4723 -88.3927 312285.8181 0.5038 0.9274 LDB: ============= START OF LOAD BALANCING ============== 61735.3 LDB: ============== END OF LOAD BALANCING =============== 61735.3 LDB: =============== DONE WITH MIGRATION ================ 61735.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61735.7 LDB: Largest compute 280 load 0.045643 is 15.3% of average load 0.298441 LDB: Average compute 0.011326 is 3.8% of average load 0.298441 LDB: TIME 61735.7 LOAD: AVG 0.298441 MAX 0.318897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61735.7 LOAD: AVG 0.298441 MAX 0.318897 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61735.7 LOAD: AVG 0.298441 MAX 0.315425 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61735.7 LDB: =============== DONE WITH MIGRATION ================ 61735.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48060000 WRITING COORDINATES TO RESTART FILE AT STEP 48060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48060000 371.515 -176.919 -238.01 -176.919 306.774 -222.37 -238.01 -222.37 -11.9292 GPRESSURE: 48060000 172.156 -80.7199 -163.541 -133.768 408.504 -164.552 -70.5726 -3.17794 82.7671 PRESSAVG: 48060000 22.9512 37.781 52.4559 37.781 -21.3233 27.2109 52.4559 27.2109 15.1771 GPRESSAVG: 48060000 22.8539 40.5372 50.9131 35.8913 -22.8557 27.4583 53.3267 28.4376 16.6281 TIMING: 48060000 CPU: 61736.1, 0.00888434/step Wall: 61736.1, 0.00888434/step, 4.78767 hours remaining, 3763.128906 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: 48060000 1859.3207 10375.3110 6818.6008 73.8166 -67956.9946 -559.7548 0.0000 0.0000 22020.8927 -27368.8076 311.1884 -49389.7003 -27199.9470 309.3936 222.1197 221.1423 311147.7936 5.6017 5.5421 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48060000 PRESSURE: 48060500 -270.495 583.689 213.917 583.689 310.67 -193.844 213.917 -193.844 247.989 GPRESSURE: 48060500 -280.468 493.861 171.915 454.853 314.446 -311.917 -73.8287 -115.262 252.466 PRESSAVG: 48060500 -7.89627 -3.29761 -8.05503 -3.29761 -41.5153 21.1101 -8.05503 21.1101 8.46158 GPRESSAVG: 48060500 -6.75229 -1.53169 -8.19794 -5.14935 -41.5948 20.1023 -9.22574 23.8936 8.08209 TIMING: 48060500 CPU: 61740.5, 0.00889181/step Wall: 61740.5, 0.00889181/step, 4.79046 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48060500 1856.4283 10219.8531 6886.3082 82.7232 -67566.0548 -767.8349 0.0000 0.0000 21981.3517 -27307.2253 310.6296 -49288.5770 -27128.5853 309.9049 96.0547 95.4816 310843.8425 -13.6500 -13.4217 PRESSURE: 48061000 -401.338 185.698 339.771 185.698 -98.8218 164.626 339.771 164.626 -109.254 GPRESSURE: 48061000 -361.582 180.14 539.539 189.367 -32.8569 256.807 101.598 165.23 -172.95 PRESSAVG: 48061000 32.4284 10.7245 82.3011 10.7245 -31.6445 48.5876 82.3011 48.5876 -53.1404 GPRESSAVG: 48061000 32.3366 7.61091 82.9746 13.9871 -31.8109 47.6297 80.6502 46.2805 -53.3983 TIMING: 48061000 CPU: 61745, 0.008958/step Wall: 61745, 0.008958/step, 4.82488 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48061000 1864.6200 10340.8945 6855.2188 73.2417 -67752.8303 -637.4205 0.0000 0.0000 21842.1273 -27414.1485 308.6621 -49256.2758 -27245.8554 309.2122 -203.1379 -189.1296 310976.6655 -17.4522 -17.6242 LDB: ============= START OF LOAD BALANCING ============== 61749.6 LDB: ============== END OF LOAD BALANCING =============== 61749.6 LDB: =============== DONE WITH MIGRATION ================ 61749.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61750 LDB: Largest compute 280 load 0.040808 is 13.6% of average load 0.300342 LDB: Average compute 0.011404 is 3.8% of average load 0.300342 LDB: TIME 61750 LOAD: AVG 0.300342 MAX 0.322641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61750 LOAD: AVG 0.300342 MAX 0.322641 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61750 LOAD: AVG 0.300342 MAX 0.316655 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61750 LDB: =============== DONE WITH MIGRATION ================ 61750 Info: useSync: 1 useProxySync: 0 PRESSURE: 48061500 -190.905 367.951 -56.4847 367.951 -380.766 335.808 -56.4847 335.808 -193.138 GPRESSURE: 48061500 -141.645 369.414 -135.6 298.704 -357.417 66.8912 72.7975 370.002 -230.634 PRESSAVG: 48061500 11.6818 -5.53567 17.376 -5.53567 41.3767 26.3764 17.376 26.3764 0.928883 GPRESSAVG: 48061500 10.7805 -1.32258 17.7094 -6.53296 43.0515 26.453 19.2662 27.4352 1.13087 TIMING: 48061500 CPU: 61749.5, 0.00894468/step Wall: 61749.5, 0.00894468/step, 4.81646 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48061500 1874.2104 10274.4852 6823.9169 90.0350 -68022.6549 -590.3695 0.0000 0.0000 21888.0880 -27662.2888 309.3116 -49550.3768 -27494.1608 308.3690 -254.9362 -243.2319 311216.9823 17.9958 18.3210 PRESSURE: 48062000 -74.241 -57.8605 -115.66 -57.8605 -609.752 276.399 -115.66 276.399 -80.4087 GPRESSURE: 48062000 -19.2351 -127.704 -147.558 -74.7531 -451.16 306.377 -91.6402 30.9863 -151.491 PRESSAVG: 48062000 80.206 9.84593 38.0735 9.84593 -32.2671 60.2703 38.0735 60.2703 4.85809 GPRESSAVG: 48062000 81.2228 9.8679 37.2034 10.5431 -31.5057 61.5217 40.2434 58.8465 3.87426 TIMING: 48062000 CPU: 61754, 0.00894978/step Wall: 61754, 0.00894978/step, 4.81797 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48062000 1876.4659 10370.1303 6863.0097 83.3642 -67844.4571 -691.2736 0.0000 0.0000 21951.8031 -27390.9576 310.2120 -49342.7607 -27214.6724 309.2616 -254.8007 -207.2954 310959.7758 17.5990 17.8638 PRESSURE: 48062500 -347.052 -34.8816 208.521 -34.8816 -284.708 328.863 208.521 328.863 -261.943 GPRESSURE: 48062500 -278.979 -28.8555 164.137 -68.4406 -241.209 99.01 108.727 361.49 -273.979 PRESSAVG: 48062500 34.9357 -28.0156 64.5023 -28.0156 -42.9528 15.493 64.5023 15.493 -24.1179 GPRESSAVG: 48062500 34.8664 -30.0268 63.9318 -27.7522 -42.9779 14.8217 63.3283 17.4427 -24.6301 TIMING: 48062500 CPU: 61758.4, 0.00895311/step Wall: 61758.4, 0.00895311/step, 4.81851 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48062500 1905.6893 10346.1243 6868.8084 93.3422 -67630.3196 -748.1293 0.0000 0.0000 21935.3704 -27229.1143 309.9798 -49164.4847 -27053.6954 310.4199 -297.9010 -264.7225 312073.9436 -10.7117 -10.9139 LDB: ============= START OF LOAD BALANCING ============== 61763.9 LDB: ============== END OF LOAD BALANCING =============== 61763.9 LDB: =============== DONE WITH MIGRATION ================ 61763.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61764.3 LDB: Largest compute 280 load 0.041314 is 13.8% of average load 0.298866 LDB: Average compute 0.011340 is 3.8% of average load 0.298866 LDB: TIME 61764.3 LOAD: AVG 0.298866 MAX 0.327496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61764.3 LOAD: AVG 0.298866 MAX 0.327496 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61764.3 LOAD: AVG 0.298866 MAX 0.316176 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61764.3 LDB: =============== DONE WITH MIGRATION ================ 61764.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48063000 219.484 -235.796 109.48 -235.796 982.106 -171.8 109.48 -171.8 413.545 GPRESSURE: 48063000 478.334 -427.688 109.728 -315.033 824.148 -148.814 195.903 -169.809 354.455 PRESSAVG: 48063000 18.6117 -43.0001 19.9226 -43.0001 -26.6648 36.4809 19.9226 36.4809 -23.2358 GPRESSAVG: 48063000 18.2666 -44.5806 21.7554 -40.7206 -25.0616 36.8631 20.3323 36.6982 -21.8882 TIMING: 48063000 CPU: 61762.9, 0.00894693/step Wall: 61762.9, 0.00894693/step, 4.81394 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48063000 1852.0726 10344.0381 6938.2328 82.3726 -67808.3884 -564.4821 0.0000 0.0000 21830.5353 -27325.6191 308.4983 -49156.1544 -27156.3265 309.6069 538.3783 552.3125 310636.8820 -10.4296 -9.5611 PRESSURE: 48063500 -582.073 -21.4446 429.029 -21.4446 -78.8502 -200.187 429.029 -200.187 -34.657 GPRESSURE: 48063500 -319.12 66.2129 242.14 -127.879 -205.982 -91.0576 282.658 -132.486 -102.467 PRESSAVG: 48063500 -42.986 -54.7535 33.5891 -54.7535 28.4542 22.103 33.5891 22.103 23.242 GPRESSAVG: 48063500 -42.763 -54.5377 31.5947 -57.4701 28.6927 21.4728 33.4667 20.419 22.9634 TIMING: 48063500 CPU: 61767.3, 0.00884974/step Wall: 61767.3, 0.00884974/step, 4.76042 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48063500 1792.7489 10440.8109 6933.3953 76.5807 -67853.4145 -640.2307 0.0000 0.0000 22228.0792 -27022.0301 314.1162 -49250.1093 -26841.1067 311.4585 -231.8602 -209.1897 311297.4065 2.9034 2.9644 PRESSURE: 48064000 126.606 330.904 307.826 330.904 -142.607 -438.05 307.826 -438.05 -259.561 GPRESSURE: 48064000 159.475 -27.4099 227.232 401.688 -339.087 -525.967 141.301 -499.766 -162.147 PRESSAVG: 48064000 6.02919 -9.27707 30.1231 -9.27707 -41.365 30.1927 30.1231 30.1927 1.82596 GPRESSAVG: 48064000 6.50948 -8.14093 32.2949 -7.80516 -42.4377 30.8892 29.7816 28.96 3.95873 TIMING: 48064000 CPU: 61771.8, 0.00886948/step Wall: 61771.8, 0.00886947/step, 4.76981 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48064000 1843.8931 10410.0308 6856.7596 86.5239 -67846.0298 -513.2542 0.0000 0.0000 21841.1074 -27320.9692 308.6477 -49162.0766 -27148.0845 310.2263 -91.8544 -113.9195 311163.9041 -11.1700 -10.6565 PRESSURE: 48064500 -715.16 -43.8875 -281.482 -43.8875 177.928 31.8789 -281.482 31.8789 -130.727 GPRESSURE: 48064500 -589.598 -62.3265 -363.036 -50.5224 8.93639 -98.6119 -224.01 133.919 -99.5417 PRESSAVG: 48064500 -9.05026 3.79392 56.922 3.79392 -8.82551 15.2359 56.922 15.2359 -16.4571 GPRESSAVG: 48064500 -9.32472 2.43435 58.1437 3.52315 -9.65035 14.106 58.3976 15.6081 -17.7837 TIMING: 48064500 CPU: 61776.2, 0.00887219/step Wall: 61776.2, 0.00887219/step, 4.77004 hours remaining, 3763.128906 MB of memory in use. ENERGY: 48064500 1842.6112 10257.5205 6862.3898 87.0202 -68018.5821 -611.0305 0.0000 0.0000 21973.2313 -27606.8396 310.5148 -49580.0709 -27432.5033 309.2318 -222.6527 -226.7346 311318.7079 -11.4443 -12.2529 LDB: ============= START OF LOAD BALANCING ============== 61778.1 LDB: ============== END OF LOAD BALANCING =============== 61778.1 LDB: =============== DONE WITH MIGRATION ================ 61778.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61778.5 LDB: Largest compute 113 load 0.039593 is 13.3% of average load 0.297602 LDB: Average compute 0.011327 is 3.8% of average load 0.297602 LDB: TIME 61778.5 LOAD: AVG 0.297602 MAX 0.320609 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.13 MB LDB: TIME 61778.5 LOAD: AVG 0.297602 MAX 0.320609 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: TIME 61778.5 LOAD: AVG 0.297602 MAX 0.315171 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.13 MB LDB: ============== END OF LOAD BALANCING =============== 61778.5 LDB: =============== DONE WITH MIGRATION ================ 61778.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48065000 WRITING COORDINATES TO RESTART FILE AT STEP 48065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48065000 -425.252 141.545 -115.213 141.545 -776.942 -29.3915 -115.213 -29.3915 -453.299 GPRESSURE: 48065000 -680.032 49.553 -354.16 12.8241 -646.683 -131.324 -140.98 -65.808 -323.233 PRESSAVG: 48065000 -61.6352 14.9093 65.0285 14.9093 61.3527 5.73522 65.0285 5.73522 -17.5998 GPRESSAVG: 48065000 -62.9902 15.969 63.5187 15.1334 63.478 7.26953 64.7879 4.73128 -18.3438 TIMING: 48065000 CPU: 61780.7, 0.00899331/step Wall: 61780.7, 0.0089933/step, 4.8339 hours remaining, 3763.257812 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: 48065000 1878.4267 10230.1912 6848.3848 83.8635 -67878.5151 -689.4768 0.0000 0.0000 21858.2168 -27668.9091 308.8895 -49527.1258 -27502.9588 308.3195 -551.8309 -549.9827 312306.9435 -5.9608 -5.9520 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48065000 PRESSURE: 48065500 164.73 -461.425 -73.6233 -461.425 -603.255 134.098 -73.6233 134.098 -638.407 GPRESSURE: 48065500 232.01 -215.317 -206.451 -206.084 -534.536 188.299 73.569 78.7736 -748.154 PRESSAVG: 48065500 -47.5181 -49.523 15.8595 -49.523 68.9732 25.6255 15.8595 25.6255 31.0769 GPRESSAVG: 48065500 -48.8681 -48.2533 17.4311 -48.7475 69.2766 24.6457 16.9633 25.5641 32.9109 TIMING: 48065500 CPU: 61785.2, 0.00897499/step Wall: 61785.2, 0.00897499/step, 4.82281 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48065500 1903.4243 10530.1188 6869.2091 88.6386 -67672.7639 -732.3149 0.0000 0.0000 21667.6426 -27346.0454 306.1964 -49013.6880 -27180.1115 309.7313 -358.9771 -350.2264 311630.7949 17.5107 17.7731 PRESSURE: 48066000 -202.419 -72.2018 -123.867 -72.2018 -89.6533 -203.97 -123.867 -203.97 -279.809 GPRESSURE: 48066000 -175.954 -75.7335 4.2463 23.6676 -23.5269 -253.991 -311.435 -237.287 -334.185 PRESSAVG: 48066000 18.5453 -50.4793 49.1471 -50.4793 25.3971 -36.1834 49.1471 -36.1834 -9.44152 GPRESSAVG: 48066000 18.6018 -51.3067 48.0404 -47.7676 26.1934 -36.1465 49.3776 -38.6993 -7.9958 TIMING: 48066000 CPU: 61789.7, 0.00897245/step Wall: 61789.7, 0.00897245/step, 4.8202 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48066000 1891.2317 10395.3182 6892.7177 89.8275 -67564.9681 -741.4016 0.0000 0.0000 22117.2432 -26920.0313 312.5499 -49037.2745 -26749.0693 310.1042 -190.6269 -177.8888 311146.1638 11.5003 12.2665 LDB: ============= START OF LOAD BALANCING ============== 61792.5 LDB: ============== END OF LOAD BALANCING =============== 61792.5 LDB: =============== DONE WITH MIGRATION ================ 61792.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61792.9 LDB: Largest compute 2536 load 0.040731 is 13.6% of average load 0.299646 LDB: Average compute 0.011347 is 3.8% of average load 0.299646 LDB: TIME 61792.9 LOAD: AVG 0.299646 MAX 0.323055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61792.9 LOAD: AVG 0.299646 MAX 0.323055 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61792.9 LOAD: AVG 0.299646 MAX 0.317388 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61792.9 LDB: =============== DONE WITH MIGRATION ================ 61792.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48066500 421.797 -223.273 356.598 -223.273 369.008 201.711 356.598 201.711 -14.6658 GPRESSURE: 48066500 348.563 -309.397 311.6 -259.363 531.672 106.261 296.609 44.065 108.035 PRESSAVG: 48066500 21.1829 17.26 40.8959 17.26 3.21975 8.24786 40.8959 8.24786 -24.2467 GPRESSAVG: 48066500 22.5241 17.9375 37.8889 16.3322 1.84267 11.0012 41.6488 9.20603 -24.1291 TIMING: 48066500 CPU: 61794.1, 0.00894639/step Wall: 61794.1, 0.00894639/step, 4.80496 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48066500 1902.0795 10416.9846 6832.4975 90.2273 -67999.5207 -577.5366 0.0000 0.0000 21988.5074 -27346.7610 310.7307 -49335.2684 -27171.9988 310.6809 258.7133 329.4235 309197.4756 0.0520 0.0792 PRESSURE: 48067000 -493.405 -246.209 251.876 -246.209 -809.203 168.266 251.876 168.266 -1065.94 GPRESSURE: 48067000 -424.106 -116.626 155.985 -195.17 -820.191 -171.044 304.883 285.646 -1002.18 PRESSAVG: 48067000 77.5072 -49.8971 25.9157 -49.8971 -28.7123 0.59469 25.9157 0.59469 2.81424 GPRESSAVG: 48067000 75.2626 -48.6841 25.9749 -48.8862 -28.5172 -0.254379 24.9803 -0.716348 2.04856 TIMING: 48067000 CPU: 61798.6, 0.00892068/step Wall: 61798.6, 0.00892068/step, 4.78991 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48067000 1889.3235 10274.4810 6828.7978 84.1778 -67955.2156 -611.8375 0.0000 0.0000 21766.5263 -27723.7467 307.5938 -49490.2730 -27539.1874 309.4091 -789.5173 -748.8261 311327.8305 17.2030 16.2647 PRESSURE: 48067500 455.164 -208.943 35.9987 -208.943 66.5342 219.619 35.9987 219.619 476.451 GPRESSURE: 48067500 539.493 -140.299 141.927 -317.935 50.6861 67.5669 82.2627 13.5276 449.698 PRESSAVG: 48067500 108.992 28.2858 -1.80615 28.2858 -42.7683 42.258 -1.80615 42.258 16.7714 GPRESSAVG: 48067500 109.09 28.8029 -0.853844 30.7906 -40.7104 44.6289 -4.45092 43.6388 16.852 TIMING: 48067500 CPU: 61803, 0.00888657/step Wall: 61803, 0.00888657/step, 4.77036 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48067500 1879.9171 10404.5326 6851.3014 84.7301 -67845.3267 -461.1772 0.0000 0.0000 21991.9921 -27094.0307 310.7799 -49086.0228 -26917.7408 310.1031 332.7161 346.6257 310592.2106 27.6651 28.4106 LDB: ============= START OF LOAD BALANCING ============== 61806.8 LDB: ============== END OF LOAD BALANCING =============== 61806.8 LDB: =============== DONE WITH MIGRATION ================ 61806.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61807.1 LDB: Largest compute 280 load 0.041765 is 14.0% of average load 0.299367 LDB: Average compute 0.011359 is 3.8% of average load 0.299367 LDB: TIME 61807.1 LOAD: AVG 0.299367 MAX 0.322694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61807.1 LOAD: AVG 0.299367 MAX 0.322694 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61807.1 LOAD: AVG 0.299367 MAX 0.317314 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61807.1 LDB: =============== DONE WITH MIGRATION ================ 61807.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48068000 -94.6637 178.326 78.7344 178.326 555.906 -18.6043 78.7344 -18.6043 196.834 GPRESSURE: 48068000 -138.546 247.6 -37.4741 136.976 654.37 -77.6204 206.467 -37.639 131.858 PRESSAVG: 48068000 3.24268 56.0799 -58.7582 56.0799 -49.4301 19.1168 -58.7582 19.1168 -5.75484 GPRESSAVG: 48068000 3.17754 56.6117 -57.9275 53.5963 -49.5224 18.8908 -60.3921 20.5336 -6.03724 TIMING: 48068000 CPU: 61807.5, 0.00887721/step Wall: 61807.5, 0.00887721/step, 4.7641 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48068000 1893.3740 10393.9744 6877.4055 84.2749 -67817.4600 -612.3644 0.0000 0.0000 21986.5818 -27194.2138 310.7035 -49180.7956 -27018.8421 311.2747 219.3588 215.8938 310055.3504 -17.3141 -17.4607 PRESSURE: 48068500 -548.643 5.40996 245.625 5.40996 -369.134 -340.146 245.625 -340.146 -170.889 GPRESSURE: 48068500 -520.622 -53.4144 194.929 -190.599 -266.506 -209.298 392.596 -390.568 -223.445 PRESSAVG: 48068500 33.529 59.5242 -17.1418 59.5242 -89.194 -4.2154 -17.1418 -4.2154 -9.73253 GPRESSAVG: 48068500 33.2918 58.9805 -17.6401 62.0879 -88.248 -3.753 -15.6988 -2.24515 -9.98451 TIMING: 48068500 CPU: 61811.9, 0.00892131/step Wall: 61811.9, 0.00892131/step, 4.78653 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48068500 1818.4715 10262.6357 6891.2197 65.7778 -67752.1619 -651.6785 0.0000 0.0000 22115.5453 -27250.1904 312.5259 -49365.7357 -27064.1012 310.0115 -362.8887 -336.8577 311284.5050 -21.7992 -21.6469 PRESSURE: 48069000 -91.1046 354.581 -457.918 354.581 -133.972 -393.69 -457.918 -393.69 37.7984 GPRESSURE: 48069000 -119.15 332.545 -364.949 176.094 -49.8323 -414.932 -416.61 -268.304 17.9159 PRESSAVG: 48069000 35.6771 42.6497 -7.25896 42.6497 -63.8839 -30.1661 -7.25896 -30.1661 13.92 GPRESSAVG: 48069000 36.0755 42.1965 -6.15774 41.9026 -62.7136 -28.4311 -7.01973 -30.1715 13.9169 TIMING: 48069000 CPU: 61816.4, 0.0089129/step Wall: 61816.4, 0.0089129/step, 4.78078 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48069000 1851.2267 10395.6677 6836.1775 101.9019 -67704.2006 -723.4934 0.0000 0.0000 22037.1950 -27205.5253 311.4187 -49242.7203 -27036.6974 310.8275 -62.4261 -50.3555 310117.5575 -4.7622 -4.2404 LDB: ============= START OF LOAD BALANCING ============== 61821 LDB: ============== END OF LOAD BALANCING =============== 61821 LDB: =============== DONE WITH MIGRATION ================ 61821 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61821.4 LDB: Largest compute 280 load 0.040917 is 13.6% of average load 0.300377 LDB: Average compute 0.011372 is 3.8% of average load 0.300377 LDB: TIME 61821.4 LOAD: AVG 0.300377 MAX 0.325425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61821.4 LOAD: AVG 0.300377 MAX 0.325425 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61821.4 LOAD: AVG 0.300377 MAX 0.318212 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61821.4 LDB: =============== DONE WITH MIGRATION ================ 61821.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48069500 -122.137 312.046 36.0305 312.046 -50.5484 -212.847 36.0305 -212.847 339.002 GPRESSURE: 48069500 -170.446 335.539 14.2279 304.112 22.9295 -373.732 120.712 -291.132 320.445 PRESSAVG: 48069500 -23.6504 14.5179 -84.2969 14.5179 83.6773 -86.6485 -84.2969 -86.6485 -2.14862 GPRESSAVG: 48069500 -23.8997 14.3686 -83.1029 12.7314 82.5019 -89.1621 -82.9823 -87.1071 -2.19381 TIMING: 48069500 CPU: 61820.9, 0.00891975/step Wall: 61820.9, 0.00891975/step, 4.78321 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48069500 1827.5284 10452.0941 6881.1916 74.4899 -67788.5296 -686.6711 0.0000 0.0000 22060.2240 -27179.6728 311.7442 -49239.8968 -26999.0452 311.5751 55.4389 57.6427 310848.0459 19.2928 18.8028 WRITING COORDINATES TO DCD FILE AT STEP 48070000 WRITING COORDINATES TO RESTART FILE AT STEP 48070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48070000 -422.034 3.43973 15.3469 3.43973 -53.7698 150.504 15.3469 150.504 -657.834 GPRESSURE: 48070000 -538.73 -173.09 38.6154 -28.3723 190.734 150.082 -4.98406 117.927 -665.766 PRESSAVG: 48070000 -54.1646 21.7943 4.91366 21.7943 28.9608 -12.4025 4.91366 -12.4025 -0.266719 GPRESSAVG: 48070000 -53.3894 21.4142 3.15508 22.779 29.9225 -12.6867 6.99699 -14.419 0.235212 TIMING: 48070000 CPU: 61825.4, 0.00897297/step Wall: 61825.4, 0.00897297/step, 4.81051 hours remaining, 3763.257812 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: 48070000 1884.4051 10455.5635 6793.3814 83.5367 -67665.2376 -711.4304 0.0000 0.0000 21871.7144 -27288.0669 309.0802 -49159.7812 -27129.3043 310.4900 -377.8793 -337.9207 310837.6350 -8.4902 -7.7439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48070000 PRESSURE: 48070500 104.511 -163.632 -508.256 -163.632 -192.073 -566.352 -508.256 -566.352 -167.486 GPRESSURE: 48070500 119.402 -106.972 -652.719 -142.941 -37.3788 -628.174 -590.857 -405.572 -296.715 PRESSAVG: 48070500 18.2391 -32.2476 -15.8667 -32.2476 -49.3327 -22.129 -15.8667 -22.129 14.9744 GPRESSAVG: 48070500 17.2485 -32.3242 -14.4382 -30.9412 -50.0183 -22.0529 -17.2216 -22.5948 16.6894 TIMING: 48070500 CPU: 61829.8, 0.00885119/step Wall: 61829.8, 0.00885119/step, 4.74399 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48070500 1872.3386 10309.1533 6860.9621 92.6247 -67677.4214 -681.1267 0.0000 0.0000 21996.9686 -27226.5009 310.8503 -49223.4695 -27060.4112 310.4730 -85.0161 -71.5639 311627.1067 -5.3731 -5.3601 LDB: ============= START OF LOAD BALANCING ============== 61835.3 LDB: ============== END OF LOAD BALANCING =============== 61835.3 LDB: =============== DONE WITH MIGRATION ================ 61835.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61835.6 LDB: Largest compute 280 load 0.041300 is 13.8% of average load 0.299949 LDB: Average compute 0.011370 is 3.8% of average load 0.299949 LDB: TIME 61835.6 LOAD: AVG 0.299949 MAX 0.328851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61835.6 LOAD: AVG 0.299949 MAX 0.328851 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61835.6 LOAD: AVG 0.299949 MAX 0.31755 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61835.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61835.6 PRESSURE: 48071000 -720.663 -3.09517 314.193 -3.09517 631.068 25.9603 314.193 25.9603 -69.0099 GPRESSURE: 48071000 -574.45 -65.588 289.515 60.3757 551.901 -49.6688 54.6798 -5.81456 -58.9005 PRESSAVG: 48071000 82.0724 -40.89 -16.0693 -40.89 -24.5633 -41.082 -16.0693 -41.082 37.7789 GPRESSAVG: 48071000 81.3688 -40.2412 -15.7336 -40.4287 -24.1405 -40.2227 -15.8662 -40.6482 37.7514 TIMING: 48071000 CPU: 61834.2, 0.00892805/step Wall: 61834.2, 0.00892805/step, 4.78395 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48071000 1830.8817 10339.5527 6848.7134 75.6909 -67886.8489 -447.4798 0.0000 0.0000 22010.4273 -27229.0627 311.0405 -49239.4900 -27053.0531 310.1490 -52.8681 -27.1497 309541.8752 31.7627 31.6599 PRESSURE: 48071500 439.32 9.49109 -204.57 9.49109 46.2126 -233.012 -204.57 -233.012 -141.428 GPRESSURE: 48071500 497.162 101.857 -236.719 14.5331 -90.7677 -306.404 -198.437 -204.69 -61.5522 PRESSAVG: 48071500 -33.6901 -70.0952 92.0817 -70.0952 -5.96661 -54.3823 92.0817 -54.3823 -10.4052 GPRESSAVG: 48071500 -33.4177 -70.9136 93.177 -69.3419 -6.90384 -55.0145 92.8509 -55.2262 -11.2448 TIMING: 48071500 CPU: 61838.7, 0.00884409/step Wall: 61838.7, 0.00884409/step, 4.73773 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48071500 1830.7236 10377.4310 6869.1200 80.8517 -67870.5302 -676.4296 0.0000 0.0000 21828.8561 -27559.9774 308.4746 -49388.8335 -27381.9511 309.3755 114.7016 114.9473 310782.5888 -16.6873 -17.1888 PRESSURE: 48072000 -117.827 147.835 -159.393 147.835 -128.449 14.8575 -159.393 14.8575 -28.5159 GPRESSURE: 48072000 -56.8096 106.43 -127.866 119.023 -204.741 -70.1559 -97.1591 -371.077 96.6953 PRESSAVG: 48072000 -15.602 -4.50825 -35.0578 -4.50825 16.7034 -12.989 -35.0578 -12.989 -48.7404 GPRESSAVG: 48072000 -14.3408 -4.14763 -35.9306 -6.30754 15.3668 -12.8579 -35.6264 -13.0492 -47.6047 TIMING: 48072000 CPU: 61843.1, 0.0088704/step Wall: 61843.1, 0.0088704/step, 4.75059 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48072000 1854.5128 10261.2377 6830.7705 85.1429 -67837.4358 -502.9177 0.0000 0.0000 21831.3777 -27477.3119 308.5102 -49308.6896 -27308.1276 308.8286 -91.5972 -54.9516 312863.5831 -15.8797 -15.5262 PRESSURE: 48072500 92.6406 -107.686 94.0908 -107.686 -179.86 -13.4549 94.0908 -13.4549 172.469 GPRESSURE: 48072500 71.8756 -62.2657 122.052 -110.955 -0.5339 -175.125 168.549 -313.595 143.453 PRESSAVG: 48072500 64.3916 -25.1459 -28.7831 -25.1459 -54.9023 -56.1439 -28.7831 -56.1439 10.6487 GPRESSAVG: 48072500 63.8671 -25.6219 -28.5699 -27.1905 -54.2168 -57.1482 -28.8422 -54.7082 11.3401 TIMING: 48072500 CPU: 61847.5, 0.00885455/step Wall: 61847.5, 0.00885455/step, 4.74088 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48072500 1876.2971 10425.6213 6836.8489 74.3286 -67743.6271 -525.9693 0.0000 0.0000 22155.0953 -26901.4052 313.0848 -49056.5005 -26736.3883 310.4261 28.4163 71.5983 313013.4286 6.7127 6.9968 LDB: ============= START OF LOAD BALANCING ============== 61849.5 LDB: ============== END OF LOAD BALANCING =============== 61849.5 LDB: =============== DONE WITH MIGRATION ================ 61849.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61849.8 LDB: Largest compute 280 load 0.041879 is 14.0% of average load 0.298821 LDB: Average compute 0.011306 is 3.8% of average load 0.298821 LDB: TIME 61849.8 LOAD: AVG 0.298821 MAX 0.324668 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61849.8 LOAD: AVG 0.298821 MAX 0.324668 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61849.8 LOAD: AVG 0.298821 MAX 0.316517 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61849.8 LDB: =============== DONE WITH MIGRATION ================ 61849.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48073000 151.02 -205.667 -274.31 -205.667 -280.173 55.1406 -274.31 55.1406 -396.733 GPRESSURE: 48073000 42.9321 -122.66 -387.057 -125.512 -95.3059 -10.0141 -109.94 145.931 -404.775 PRESSAVG: 48073000 45.884 -13.0386 26.3396 -13.0386 -61.697 -61.4876 26.3396 -61.4876 27.0804 GPRESSAVG: 48073000 46.1151 -12.5136 26.9951 -11.6764 -63.6291 -61.3409 26.5833 -63.7511 25.6285 TIMING: 48073000 CPU: 61851.9, 0.0088481/step Wall: 61851.9, 0.0088481/step, 4.73619 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48073000 1876.0753 10397.1815 6808.8287 83.8597 -67443.6425 -744.2911 0.0000 0.0000 22063.3000 -26958.6884 311.7876 -49021.9884 -26788.0797 311.7384 -175.2952 -152.3830 312112.3153 3.7558 2.7048 PRESSURE: 48073500 -158.015 -236.528 219.908 -236.528 -118.572 232.681 219.908 232.681 -300.759 GPRESSURE: 48073500 -252.878 -272.903 135.242 -294.095 -68.8534 28.3794 275.887 226.976 -225.166 PRESSAVG: 48073500 141.523 -66.2945 -61.435 -66.2945 -114.672 -16.9365 -61.435 -16.9365 -6.50982 GPRESSAVG: 48073500 141.184 -65.2102 -60.8357 -67.4889 -115.176 -18.0588 -62.476 -18.1073 -6.55748 TIMING: 48073500 CPU: 61856.4, 0.0088477/step Wall: 61856.4, 0.0088477/step, 4.73475 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48073500 1850.8084 10522.3262 6855.9721 78.3448 -67584.1974 -683.4031 0.0000 0.0000 22035.5328 -26924.6162 311.3952 -48960.1490 -26745.5617 311.9071 -192.4486 -182.2993 312509.3934 6.7803 6.4834 PRESSURE: 48074000 151.281 -35.2596 340.175 -35.2596 -529.868 -175.579 340.175 -175.579 385.365 GPRESSURE: 48074000 256.276 89.1322 117.557 2.47225 -515.68 -241.559 134.829 -62.3611 315.802 PRESSAVG: 48074000 82.6575 -69.3159 -31.7875 -69.3159 -38.4928 14.44 -31.7875 14.44 17.4656 GPRESSAVG: 48074000 83.4774 -70.236 -31.1057 -67.2706 -37.5849 14.0882 -31.3589 16.0908 17.0249 TIMING: 48074000 CPU: 61860.9, 0.00898544/step Wall: 61860.9, 0.00898544/step, 4.80721 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48074000 1852.6920 10393.5646 6863.1130 85.6704 -67607.8698 -611.3540 0.0000 0.0000 22117.0582 -26907.1256 312.5473 -49024.1838 -26734.4912 312.3572 2.2593 18.7990 311099.6425 20.5435 20.9725 LDB: ============= START OF LOAD BALANCING ============== 61863.7 LDB: ============== END OF LOAD BALANCING =============== 61863.7 LDB: =============== DONE WITH MIGRATION ================ 61863.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61864.1 LDB: Largest compute 280 load 0.040339 is 13.5% of average load 0.299052 LDB: Average compute 0.011363 is 3.8% of average load 0.299052 LDB: TIME 61864.1 LOAD: AVG 0.299052 MAX 0.324872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61864.1 LOAD: AVG 0.299052 MAX 0.324872 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61864.1 LOAD: AVG 0.299052 MAX 0.316832 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61864.1 LDB: =============== DONE WITH MIGRATION ================ 61864.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48074500 -610.225 131.32 -466.602 131.32 -473.68 -410.009 -466.602 -410.009 285.767 GPRESSURE: 48074500 -667.599 -24.9871 -521.913 99.8072 -485.215 -415.537 -383.927 -353.401 411.024 PRESSAVG: 48074500 53.6194 -53.0816 -5.881 -53.0816 -58.8067 17.489 -5.881 17.489 0.886831 GPRESSAVG: 48074500 53.266 -52.4202 -4.59091 -53.9514 -58.0586 16.6859 -5.81712 18.5009 -0.323855 TIMING: 48074500 CPU: 61865.3, 0.00892476/step Wall: 61865.3, 0.00892476/step, 4.77351 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48074500 1858.7126 10476.1434 6891.3682 92.4268 -67498.8790 -723.9764 0.0000 0.0000 21962.3045 -26941.8999 310.3604 -48904.2043 -26777.7021 312.6155 -266.0461 -247.2634 311781.5761 -1.4335 -1.7055 WRITING COORDINATES TO DCD FILE AT STEP 48075000 WRITING COORDINATES TO RESTART FILE AT STEP 48075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48075000 320.012 21.7761 311.452 21.7761 216.07 137.662 311.452 137.662 582.99 GPRESSURE: 48075000 322.03 123.308 442.846 -85.6339 361.869 96.1813 222.575 133.958 483.77 PRESSAVG: 48075000 26.8946 -13.1682 8.04791 -13.1682 -19.1732 66.8275 8.04791 66.8275 -18.7303 GPRESSAVG: 48075000 27.8924 -9.85637 7.34063 -16.5144 -18.9861 67.7476 8.69379 65.4142 -18.4213 TIMING: 48075000 CPU: 61869.8, 0.0088818/step Wall: 61869.8, 0.0088818/step, 4.74929 hours remaining, 3763.257812 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: 48075000 1863.4625 10295.9060 6873.5846 79.2094 -67788.1349 -541.1749 0.0000 0.0000 22018.5798 -27198.5674 311.1557 -49217.1473 -27032.3093 310.5930 373.0241 389.2229 310879.0216 -3.6696 -3.1717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48075000 PRESSURE: 48075500 -242.29 -22.2927 -196.259 -22.2927 24.6057 147.409 -196.259 147.409 84.3997 GPRESSURE: 48075500 -206.342 -36.9135 -128.59 179.394 46.9885 332.823 -391.69 239.533 86.1606 PRESSAVG: 48075500 70.2162 68.8927 36.5307 68.8927 -7.92623 -38.8658 36.5307 -38.8658 -4.23898 GPRESSAVG: 48075500 70.3131 68.4124 38.4847 70.2325 -8.45447 -36.5669 36.2581 -38.4415 -6.04465 TIMING: 48075500 CPU: 61874.2, 0.00893211/step Wall: 61874.2, 0.00893211/step, 4.77496 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48075500 1847.4597 10308.5989 6871.4599 93.9237 -67912.2166 -493.5383 0.0000 0.0000 22062.9213 -27221.3915 311.7823 -49284.3128 -27047.2994 310.9163 -44.4283 -24.3975 310492.2101 19.3503 18.6047 LDB: ============= START OF LOAD BALANCING ============== 61877.9 LDB: ============== END OF LOAD BALANCING =============== 61877.9 LDB: =============== DONE WITH MIGRATION ================ 61878 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61878.3 LDB: Largest compute 280 load 0.047329 is 15.9% of average load 0.298390 LDB: Average compute 0.011353 is 3.8% of average load 0.298390 LDB: TIME 61878.3 LOAD: AVG 0.29839 MAX 0.319756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61878.3 LOAD: AVG 0.29839 MAX 0.319756 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61878.3 LOAD: AVG 0.29839 MAX 0.315832 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61878.3 LDB: =============== DONE WITH MIGRATION ================ 61878.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48076000 -18.958 75.2624 102.573 75.2624 98.547 -207.812 102.573 -207.812 336.964 GPRESSURE: 48076000 -105.786 171.41 -2.19322 11.8981 185.15 -249.097 150.76 19.0363 301.278 PRESSAVG: 48076000 56.9048 -20.7559 -4.5566 -20.7559 -16.2136 -22.1505 -4.5566 -22.1505 3.81946 GPRESSAVG: 48076000 57.3658 -20.4164 -4.22977 -21.6381 -15.3538 -23.5541 -4.62759 -20.3489 4.16842 TIMING: 48076000 CPU: 61878.7, 0.00889393/step Wall: 61878.7, 0.00889393/step, 4.75331 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48076000 1897.7655 10593.1593 6873.2043 84.3301 -67710.6466 -648.0602 0.0000 0.0000 21977.6985 -26932.5492 310.5780 -48910.2477 -26761.3966 311.2054 138.8510 126.8806 311194.8841 14.8369 15.3935 PRESSURE: 48076500 -704.62 -227.735 -228.962 -227.735 50.037 3.39729 -228.962 3.39729 -802.338 GPRESSURE: 48076500 -618.194 -84.1522 -200.574 -27.5163 14.9041 -64.092 -126.992 -33.1562 -796.141 PRESSAVG: 48076500 29.7277 -39.2041 32.5379 -39.2041 -52.2261 3.69568 32.5379 3.69568 43.5849 GPRESSAVG: 48076500 29.2892 -38.2088 33.5764 -38.8875 -52.4427 4.76465 34.9146 6.09288 44.279 TIMING: 48076500 CPU: 61883.2, 0.00894388/step Wall: 61883.2, 0.00894388/step, 4.77877 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48076500 1865.5646 10228.2331 6911.4841 81.6602 -67520.2548 -667.9474 0.0000 0.0000 22059.2181 -27042.0422 311.7299 -49101.2602 -26865.7368 310.9877 -485.6404 -466.4767 311800.2741 7.0288 7.0419 PRESSURE: 48077000 -510.918 -83.3191 -65.3554 -83.3191 -171.318 -43.1443 -65.3554 -43.1443 -62.1953 GPRESSURE: 48077000 -416.04 -15.2674 -41.9561 109.127 -173.001 -103.204 -86.9969 -143.493 -112.36 PRESSAVG: 48077000 37.6878 -48.6353 16.4493 -48.6353 -63.8407 -0.767291 16.4493 -0.767291 -10.9241 GPRESSAVG: 48077000 37.3388 -49.7894 16.3504 -47.6238 -65.4706 -0.195748 16.8278 -4.30553 -9.18089 TIMING: 48077000 CPU: 61887.6, 0.00893888/step Wall: 61887.6, 0.00893888/step, 4.77485 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48077000 1860.6485 10279.6030 6840.0909 86.1667 -67614.7883 -703.7352 0.0000 0.0000 21868.8992 -27383.1152 309.0405 -49252.0144 -27212.3646 310.0321 -248.1440 -233.8005 312568.7775 -12.3590 -12.4376 LDB: ============= START OF LOAD BALANCING ============== 61892.2 LDB: ============== END OF LOAD BALANCING =============== 61892.2 LDB: =============== DONE WITH MIGRATION ================ 61892.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61892.6 LDB: Largest compute 280 load 0.040578 is 13.6% of average load 0.297545 LDB: Average compute 0.011305 is 3.8% of average load 0.297545 LDB: TIME 61892.6 LOAD: AVG 0.297545 MAX 0.317139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61892.6 LOAD: AVG 0.297545 MAX 0.317139 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61892.6 LOAD: AVG 0.297545 MAX 0.314565 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61892.6 LDB: =============== DONE WITH MIGRATION ================ 61892.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48077500 81.6829 206.342 -64.2781 206.342 -44.0873 338.464 -64.2781 338.464 -388.893 GPRESSURE: 48077500 78.7853 260.334 -78.5684 296.984 -22.2984 276.986 191.898 616.292 -342.304 PRESSAVG: 48077500 78.0166 -18.3554 19.8565 -18.3554 -103.182 72.6373 19.8565 72.6373 12.0074 GPRESSAVG: 48077500 77.2279 -19.4411 16.2247 -17.4376 -102.843 72.3694 20.2114 74.4751 12.2056 TIMING: 48077500 CPU: 61892.1, 0.00893036/step Wall: 61892.1, 0.00893036/step, 4.76906 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48077500 1843.7590 10436.7865 6813.4180 79.8278 -67748.4396 -550.0206 0.0000 0.0000 21679.2159 -27445.4532 306.3599 -49124.6691 -27279.6114 309.1951 -117.0993 -95.2725 312498.1042 -4.3859 -4.4697 PRESSURE: 48078000 -10.1542 96.9701 -43.399 96.9701 -109.86 248.496 -43.399 248.496 -292.492 GPRESSURE: 48078000 30.9005 174.635 -25.6406 34.9642 -117.9 175.822 72.1607 346.334 -202.347 PRESSAVG: 48078000 28.9874 -11.7567 97.9922 -11.7567 -95.9735 9.66912 97.9922 9.66912 -25.6946 GPRESSAVG: 48078000 29.0683 -10.8198 97.684 -12.5585 -95.5203 10.0584 97.6985 9.60561 -26.2637 TIMING: 48078000 CPU: 61896.5, 0.00883774/step Wall: 61896.5, 0.00883773/step, 4.71837 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48078000 1815.1448 10287.1781 6872.4290 93.6424 -68155.2628 -403.0153 0.0000 0.0000 21839.0872 -27650.7966 308.6192 -49489.8838 -27474.8399 307.9288 -137.5019 -96.4488 311123.2709 -30.8936 -30.9052 PRESSURE: 48078500 114.443 -233.59 -273.756 -233.59 -756.938 136.522 -273.756 136.522 -248.286 GPRESSURE: 48078500 -68.2507 -135.538 -390.226 -409.102 -567.85 209.024 -100.536 -173.077 -179.855 PRESSAVG: 48078500 54.5536 -36.746 -15.4204 -36.746 -39.6747 -41.2151 -15.4204 -41.2151 21.3213 GPRESSAVG: 48078500 54.4671 -37.6302 -15.3612 -37.8384 -39.0532 -40.5848 -13.9698 -41.7112 18.7759 TIMING: 48078500 CPU: 61901, 0.00889304/step Wall: 61901, 0.00889304/step, 4.74666 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48078500 1882.9240 10297.7805 6842.5155 87.1689 -67693.5810 -836.5512 0.0000 0.0000 21998.5190 -27421.2244 310.8722 -49419.7434 -27256.2224 309.3672 -296.9269 -271.9854 312297.8655 12.0667 11.3966 LDB: ============= START OF LOAD BALANCING ============== 61906.5 LDB: ============== END OF LOAD BALANCING =============== 61906.5 LDB: =============== DONE WITH MIGRATION ================ 61906.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61906.8 LDB: Largest compute 280 load 0.042226 is 14.1% of average load 0.298971 LDB: Average compute 0.011355 is 3.8% of average load 0.298971 LDB: TIME 61906.8 LOAD: AVG 0.298971 MAX 0.33323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61906.8 LOAD: AVG 0.298971 MAX 0.33323 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61906.8 LOAD: AVG 0.298971 MAX 0.316742 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61906.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 61906.8 PRESSURE: 48079000 749.88 -179.446 -131.639 -179.446 82.833 55.3132 -131.639 55.3132 64.5921 GPRESSURE: 48079000 781.618 -237.713 -59.0377 -169.186 170.466 18.4662 51.7102 145.641 -28.472 PRESSAVG: 48079000 109.966 -49.5666 -28.5042 -49.5666 -94.6387 -9.88251 -28.5042 -9.88251 -29.6779 GPRESSAVG: 48079000 110.628 -47.6633 -28.5315 -50.7532 -92.6852 -11.5499 -28.2819 -9.74811 -29.1695 TIMING: 48079000 CPU: 61905.4, 0.00895937/step Wall: 61905.4, 0.00895937/step, 4.78082 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48079000 1830.3574 10464.0738 6794.3375 82.0043 -67848.6468 -389.3691 0.0000 0.0000 21660.0718 -27407.1710 306.0894 -49067.2428 -27248.3785 309.0608 299.1019 307.8709 312106.1063 -4.7836 -3.7423 PRESSURE: 48079500 387.667 -237.355 -417.92 -237.355 -436.609 196.1 -417.92 196.1 -525.794 GPRESSURE: 48079500 179.844 -613.674 -396.932 -172.579 -432.563 131.116 -277.049 374.312 -274.801 PRESSAVG: 48079500 13.3068 -37.343 -4.73547 -37.343 -28.4416 -12.7705 -4.73547 -12.7705 -15.8227 GPRESSAVG: 48079500 13.1225 -36.9032 -3.19469 -35.9843 -28.6109 -11.7548 -4.65001 -13.1939 -15.7274 TIMING: 48079500 CPU: 61909.8, 0.00879018/step Wall: 61909.8, 0.00879019/step, 4.68932 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48079500 1879.7062 10316.1174 6851.5641 78.7790 -67534.1910 -667.3957 0.0000 0.0000 21931.4671 -27143.9529 309.9246 -49075.4200 -26968.6559 310.3038 -191.5787 -175.8397 311439.9152 -10.3192 -10.4052 WRITING COORDINATES TO DCD FILE AT STEP 48080000 WRITING COORDINATES TO RESTART FILE AT STEP 48080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48080000 -15.9277 -476.573 143.708 -476.573 183.102 91.2164 143.708 91.2164 134.347 GPRESSURE: 48080000 47.0877 -251.447 282.157 -311.321 96.3313 -5.05752 122.761 141.501 189.627 PRESSAVG: 48080000 50.0413 -52.2181 3.14494 -52.2181 -43.4621 2.74875 3.14494 2.74875 7.85245 GPRESSAVG: 48080000 50.1746 -50.5563 2.27789 -52.9066 -42.8324 0.69143 3.59695 5.48688 7.14515 TIMING: 48080000 CPU: 61914.3, 0.00888418/step Wall: 61914.3, 0.00888418/step, 4.73823 hours remaining, 3763.257812 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: 48080000 1855.3918 10388.6245 6874.1993 77.2681 -67800.8723 -630.4427 0.0000 0.0000 22189.9071 -27045.9242 313.5768 -49235.8313 -26879.2286 310.6782 100.5072 111.0155 310104.5953 4.8106 4.8291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48080000 PRESSURE: 48080500 -48.9723 -104.376 496.555 -104.376 -216.928 143.665 496.555 143.665 92.4147 GPRESSURE: 48080500 -176.763 -264.813 418.045 -255.477 -131.021 241.56 432.443 219.334 206.514 PRESSAVG: 48080500 28.5746 17.8692 -5.33614 17.8692 -54.5507 5.43184 -5.33614 5.43184 2.94661 GPRESSAVG: 48080500 29.1568 16.9811 -6.16392 17.0379 -55.1181 7.84307 -5.15005 2.95178 2.52492 TIMING: 48080500 CPU: 61918.7, 0.00891352/step Wall: 61918.7, 0.00891352/step, 4.75264 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48080500 1864.1701 10470.5550 6847.4122 75.4433 -67328.2700 -830.8782 0.0000 0.0000 22145.1245 -26756.4430 312.9439 -48901.5676 -26577.1648 313.0100 -57.8284 -33.7568 312835.5039 -7.6765 -7.8121 LDB: ============= START OF LOAD BALANCING ============== 61920.7 LDB: ============== END OF LOAD BALANCING =============== 61920.7 LDB: =============== DONE WITH MIGRATION ================ 61920.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61921 LDB: Largest compute 122 load 0.041520 is 13.9% of average load 0.299149 LDB: Average compute 0.011343 is 3.8% of average load 0.299149 LDB: TIME 61921 LOAD: AVG 0.299149 MAX 0.329814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61921 LOAD: AVG 0.299149 MAX 0.329814 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61921 LOAD: AVG 0.299149 MAX 0.316719 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61921 LDB: =============== DONE WITH MIGRATION ================ 61921 Info: useSync: 1 useProxySync: 0 PRESSURE: 48081000 166.386 307.635 241.451 307.635 256.685 107.837 241.451 107.837 -94.7866 GPRESSURE: 48081000 80.0799 417.438 305.98 202.655 186.406 29.6257 231.695 -23.5159 72.4477 PRESSAVG: 48081000 74.927 -33.0352 -38.4618 -33.0352 -51.7488 -20.6206 -38.4618 -20.6206 17.5828 GPRESSAVG: 48081000 74.239 -32.1226 -36.6816 -33.1827 -52.7611 -21.9784 -39.5672 -19.8195 17.8858 TIMING: 48081000 CPU: 61923.2, 0.00890264/step Wall: 61923.2, 0.00890264/step, 4.7456 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48081000 1878.2821 10472.1287 6910.5295 79.4382 -67611.3854 -700.5970 0.0000 0.0000 22095.6140 -26875.9900 312.2443 -48971.6040 -26698.4134 313.0117 109.4280 112.9777 310300.4228 13.5870 13.1213 PRESSURE: 48081500 -358.233 301.95 143.349 301.95 -516.964 -124.732 143.349 -124.732 -43.5068 GPRESSURE: 48081500 -359.256 30.1305 86.3095 362.211 -423.211 -87.3403 32.8607 -36.4524 -136.338 PRESSAVG: 48081500 15.534 -12.8861 21.3923 -12.8861 -49.0963 0.400592 21.3923 0.400592 -0.684526 GPRESSAVG: 48081500 16.0806 -13.7858 19.1387 -11.1346 -46.7113 1.24746 20.6782 -3.00825 -1.8362 TIMING: 48081500 CPU: 61927.7, 0.00895602/step Wall: 61927.7, 0.00895602/step, 4.77281 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48081500 1855.9636 10403.1151 6917.9466 88.5304 -67914.4977 -616.2038 0.0000 0.0000 21894.9066 -27370.2392 309.4080 -49265.1458 -27199.2393 311.5110 -306.2348 -306.2683 310480.6459 -11.4156 -10.8223 PRESSURE: 48082000 128.934 120.676 1.41908 120.676 327.787 -207.82 1.41908 -207.82 299.093 GPRESSURE: 48082000 254.971 123.672 -32.7949 214.594 335.603 -172.178 70.8427 -335.134 256.562 PRESSAVG: 48082000 89.5958 -10.3526 -37.5847 -10.3526 -111.708 30.3946 -37.5847 30.3946 -6.36446 GPRESSAVG: 48082000 90.3502 -12.992 -37.2819 -10.5777 -111.623 31.1369 -36.1772 29.1437 -4.48408 TIMING: 48082000 CPU: 61932.1, 0.00896139/step Wall: 61932.1, 0.00896139/step, 4.77443 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48082000 1863.4579 10326.6520 6934.1868 92.1293 -67900.5857 -525.7370 0.0000 0.0000 22170.9540 -27038.9427 313.3089 -49209.8967 -26873.7391 311.0256 251.9382 282.3787 311059.5827 -9.4924 -8.5855 LDB: ============= START OF LOAD BALANCING ============== 61935 LDB: ============== END OF LOAD BALANCING =============== 61935 LDB: =============== DONE WITH MIGRATION ================ 61935 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61935.3 LDB: Largest compute 280 load 0.041070 is 13.7% of average load 0.299696 LDB: Average compute 0.011365 is 3.8% of average load 0.299696 LDB: TIME 61935.3 LOAD: AVG 0.299696 MAX 0.330903 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61935.3 LOAD: AVG 0.299696 MAX 0.330903 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61935.3 LOAD: AVG 0.299696 MAX 0.317603 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61935.3 LDB: =============== DONE WITH MIGRATION ================ 61935.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48082500 277.633 326.978 -47.473 326.978 22.7918 -17.8523 -47.473 -17.8523 306.389 GPRESSURE: 48082500 232.942 208.007 50.3136 396.358 167.774 -101.072 -235.415 42.6131 250.977 PRESSAVG: 48082500 54.3653 -20.6905 -0.566427 -20.6905 -48.4469 65.5328 -0.566427 65.5328 -7.5941 GPRESSAVG: 48082500 53.4757 -20.6216 -1.1034 -19.9243 -48.7155 64.0143 -0.800686 66.3103 -8.77282 TIMING: 48082500 CPU: 61936.6, 0.00890114/step Wall: 61936.6, 0.00890114/step, 4.74109 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48082500 1833.2071 10368.6495 6854.3521 87.9180 -67868.2609 -552.9729 0.0000 0.0000 22034.9656 -27242.1415 311.3872 -49277.1071 -27077.7439 311.3686 202.2713 217.2308 310923.0797 -0.5586 -1.3376 PRESSURE: 48083000 169.567 124.077 -80.0688 124.077 -112.223 263.244 -80.0688 263.244 244.444 GPRESSURE: 48083000 294.398 206.241 -14.2221 -29.1736 -32.1107 360.313 -101.18 224.527 81.3622 PRESSAVG: 48083000 21.1948 -25.5041 -65.6253 -25.5041 -46.0118 47.2197 -65.6253 47.2197 -17.3271 GPRESSAVG: 48083000 20.1855 -24.9473 -64.0663 -26.877 -44.7545 48.1162 -66.7923 44.7085 -18.0604 TIMING: 48083000 CPU: 61941, 0.00887785/step Wall: 61941, 0.00887785/step, 4.72745 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48083000 1843.4654 10326.4550 6928.9571 88.2661 -68165.9353 -329.6708 0.0000 0.0000 22118.0249 -27190.4375 312.5610 -49308.4625 -27011.4206 310.5250 100.5962 114.5498 311273.3744 -14.0480 -14.2098 PRESSURE: 48083500 159.051 -244.286 -234.526 -244.286 302.388 -82.9933 -234.526 -82.9933 165.33 GPRESSURE: 48083500 247.478 -81.9226 -174.167 -244.415 290.229 -254.122 -33.8255 -153.96 123.963 PRESSAVG: 48083500 8.56334 -2.77962 -7.53819 -2.77962 -15.6509 15.7549 -7.53819 15.7549 -16.3335 GPRESSAVG: 48083500 8.22823 -1.0416 -7.3504 -3.5689 -16.8579 13.7526 -6.94145 18.418 -16.7765 TIMING: 48083500 CPU: 61945.5, 0.00885654/step Wall: 61945.5, 0.00885654/step, 4.71488 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48083500 1879.6593 10504.1747 6856.7186 78.9926 -67952.4093 -636.6771 0.0000 0.0000 21999.7859 -27269.7553 310.8901 -49269.5412 -27105.5165 310.5150 208.9227 220.5565 310746.2402 -7.8070 -8.4687 LDB: ============= START OF LOAD BALANCING ============== 61949.2 LDB: ============== END OF LOAD BALANCING =============== 61949.2 LDB: =============== DONE WITH MIGRATION ================ 61949.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61949.5 LDB: Largest compute 280 load 0.043917 is 14.6% of average load 0.299849 LDB: Average compute 0.011364 is 3.8% of average load 0.299849 LDB: TIME 61949.5 LOAD: AVG 0.299849 MAX 0.32382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61949.5 LOAD: AVG 0.299849 MAX 0.32382 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61949.5 LOAD: AVG 0.299849 MAX 0.317497 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61949.5 LDB: =============== DONE WITH MIGRATION ================ 61949.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48084000 119.084 177.027 -19.4921 177.027 -142.222 -108.365 -19.4921 -108.365 -137.207 GPRESSURE: 48084000 157.126 245.35 58.1599 -25.2485 -72.5502 -82.9232 -0.605671 -174.229 -216.553 PRESSAVG: 48084000 -47.6229 27.2011 -4.05651 27.2011 10.0676 -11.8988 -4.05651 -11.8988 3.74485 GPRESSAVG: 48084000 -48.2119 27.5534 -4.31502 27.7205 9.32559 -11.5245 -3.65657 -11.1714 3.62612 TIMING: 48084000 CPU: 61949.9, 0.00887425/step Wall: 61949.9, 0.00887425/step, 4.72307 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48084000 1874.1590 10323.3980 6807.7778 84.2478 -67571.4061 -828.3399 0.0000 0.0000 21991.2610 -27318.9024 310.7696 -49310.1634 -27133.9299 309.6257 -53.4482 -43.9923 311518.1289 -11.2701 -11.7534 PRESSURE: 48084500 -325.676 -422.231 202.975 -422.231 132.548 -132.964 202.975 -132.964 -250.735 GPRESSURE: 48084500 -251.386 -394.212 292.256 -351.26 73.8287 -290.383 218.171 -21.9751 -236.405 PRESSAVG: 48084500 83.8273 -24.0721 60.0658 -24.0721 -89.7778 -32.7243 60.0658 -32.7243 8.90953 GPRESSAVG: 48084500 85.7872 -22.5245 58.7904 -26.0283 -88.9094 -32.126 61.3925 -31.2472 9.54022 TIMING: 48084500 CPU: 61954.3, 0.00891371/step Wall: 61954.3, 0.00891371/step, 4.74284 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48084500 1845.3961 10365.4135 6856.6123 86.8021 -67963.2595 -674.6458 0.0000 0.0000 21727.8423 -27755.8391 307.0471 -49483.6814 -27582.8830 309.8324 -147.9544 -137.9875 309922.5578 0.9863 2.1394 WRITING COORDINATES TO DCD FILE AT STEP 48085000 WRITING COORDINATES TO RESTART FILE AT STEP 48085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48085000 -72.1125 94.1966 -173.886 94.1966 -425.937 -82.4585 -173.886 -82.4585 -493.895 GPRESSURE: 48085000 -42.0839 -60.7835 -218.758 230.467 -399.538 -271.421 -240.576 -26.6629 -550.174 PRESSAVG: 48085000 5.96305 -11.577 4.65796 -11.577 -49.4682 -15.1149 4.65796 -15.1149 2.86248 GPRESSAVG: 48085000 6.66065 -11.1681 5.94008 -10.0333 -50.1678 -14.3941 4.15009 -15.0556 0.445946 TIMING: 48085000 CPU: 61958.8, 0.00897631/step Wall: 61958.8, 0.00897631/step, 4.7749 hours remaining, 3763.257812 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: 48085000 1870.7487 10314.0718 6823.2482 72.9193 -67950.1332 -657.9973 0.0000 0.0000 21723.7971 -27803.3455 306.9899 -49527.1426 -27622.4177 308.5517 -330.6481 -330.5987 310808.4443 -13.5476 -14.3537 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48085000 LDB: ============= START OF LOAD BALANCING ============== 61963.4 LDB: ============== END OF LOAD BALANCING =============== 61963.4 LDB: =============== DONE WITH MIGRATION ================ 61963.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61963.8 LDB: Largest compute 280 load 0.043495 is 14.5% of average load 0.300037 LDB: Average compute 0.011394 is 3.8% of average load 0.300037 LDB: TIME 61963.8 LOAD: AVG 0.300037 MAX 0.333081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61963.8 LOAD: AVG 0.300037 MAX 0.333081 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61963.8 LOAD: AVG 0.300037 MAX 0.318037 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61963.8 LDB: =============== DONE WITH MIGRATION ================ 61963.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48085500 107.623 12.6528 38.2408 12.6528 133.097 -4.1242 38.2408 -4.1242 199.618 GPRESSURE: 48085500 127.006 11.6997 120.243 -15.006 238.582 141.947 -251.414 56.0632 161.412 PRESSAVG: 48085500 31.9665 33.0842 25.0647 33.0842 -27.4265 28.5816 25.0647 28.5816 -20.022 GPRESSAVG: 48085500 33.9254 32.8207 24.2909 30.9943 -27.5376 30.0786 24.3593 27.5364 -20.2039 TIMING: 48085500 CPU: 61963.3, 0.00890508/step Wall: 61963.3, 0.00890508/step, 4.73577 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48085500 1898.7356 10321.2927 6837.8508 84.3061 -68194.5927 -483.6344 0.0000 0.0000 21924.9762 -27611.0658 309.8329 -49536.0419 -27441.5993 308.1503 146.7792 175.6667 310622.3908 -5.1607 -4.6054 PRESSURE: 48086000 264.259 -193.857 46.9345 -193.857 150.237 8.79886 46.9345 8.79886 409.497 GPRESSURE: 48086000 271.21 -200.316 11.104 -375.003 144.54 91.8449 -97.9197 223.439 400.132 PRESSAVG: 48086000 -40.476 -24.5683 55.4448 -24.5683 -3.16247 23.7103 55.4448 23.7103 -12.2049 GPRESSAVG: 48086000 -41.8179 -25.5272 53.4605 -23.7275 -4.69749 22.3353 55.7412 24.1714 -14.112 TIMING: 48086000 CPU: 61967.7, 0.00890956/step Wall: 61967.7, 0.00890956/step, 4.73692 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48086000 1848.9929 10276.8339 6863.3500 82.4454 -68117.1664 -367.4149 0.0000 0.0000 21906.0851 -27506.8741 309.5660 -49412.9593 -27333.1450 307.8455 274.6646 271.9605 312274.2164 -18.6145 -20.2091 PRESSURE: 48086500 44.2535 317.66 -77.5323 317.66 -834.599 378.708 -77.5323 378.708 -585.367 GPRESSURE: 48086500 -67.7023 164.956 -230.365 255.847 -767.273 436.327 -90.7206 296.975 -507.213 PRESSAVG: 48086500 6.32262 7.46802 -1.06786 7.46802 -68.0767 -33.1112 -1.06786 -33.1112 5.15705 GPRESSAVG: 48086500 5.87446 10.0696 -0.350613 7.50864 -67.8249 -29.8876 0.48193 -34.5651 5.45846 TIMING: 48086500 CPU: 61972.2, 0.008911/step Wall: 61972.2, 0.008911/step, 4.73645 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48086500 1902.2444 10279.3631 6838.9954 79.3279 -67687.4453 -626.3257 0.0000 0.0000 21851.0124 -27362.8278 308.7877 -49213.8402 -27197.9375 308.8260 -458.5707 -447.3962 312134.0754 -18.8657 -18.8307 LDB: ============= START OF LOAD BALANCING ============== 61977.7 LDB: ============== END OF LOAD BALANCING =============== 61977.7 LDB: =============== DONE WITH MIGRATION ================ 61977.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61978 LDB: Largest compute 280 load 0.041952 is 14.1% of average load 0.297825 LDB: Average compute 0.011297 is 3.8% of average load 0.297825 LDB: TIME 61978 LOAD: AVG 0.297825 MAX 0.326013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61978 LOAD: AVG 0.297825 MAX 0.326013 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61978 LOAD: AVG 0.297825 MAX 0.315443 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61978 LDB: =============== DONE WITH MIGRATION ================ 61978 Info: useSync: 1 useProxySync: 0 PRESSURE: 48087000 26.6145 405.918 494.54 405.918 -187.34 -150.982 494.54 -150.982 142.324 GPRESSURE: 48087000 68.4 336.852 339.097 343.227 -219.015 -174.886 202.232 -141.331 137.412 PRESSAVG: 48087000 -27.5998 38.2713 27.4471 38.2713 -5.38517 -30.9777 27.4471 -30.9777 -43.6738 GPRESSAVG: 48087000 -26.0932 37.5572 27.8399 38.5438 -5.39147 -32.5395 26.3942 -31.4268 -41.9444 TIMING: 48087000 CPU: 61976.6, 0.00883982/step Wall: 61976.6, 0.00883982/step, 4.69738 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48087000 1897.9866 10417.8101 6874.9035 74.6005 -67991.7452 -443.0540 0.0000 0.0000 21960.5536 -27208.9450 310.3357 -49169.4986 -27027.1143 309.5982 -6.1337 -4.4009 312320.9648 -25.5529 -24.4764 PRESSURE: 48087500 -510.337 -3.67865 123.7 -3.67865 -244.963 171.409 123.7 171.409 150.668 GPRESSURE: 48087500 -474.511 -97.7746 63.3953 -89.6229 -338.714 49.8813 224.952 -29.2724 243.524 PRESSAVG: 48087500 13.4415 8.07896 51.3615 8.07896 -14.5007 28.2674 51.3615 28.2674 9.41575 GPRESSAVG: 48087500 12.073 7.34252 50.7353 8.21717 -13.3772 28.4802 51.7611 26.4669 10.3537 TIMING: 48087500 CPU: 61981.1, 0.00895667/step Wall: 61981.1, 0.00895667/step, 4.75823 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48087500 1904.3188 10382.9264 6868.2904 85.5008 -67543.0298 -647.7090 0.0000 0.0000 21938.0659 -27011.6365 310.0179 -48949.7024 -26856.1438 312.3601 -201.5441 -189.9005 310971.2294 2.7855 3.0165 PRESSURE: 48088000 -289.268 -50.6213 -71.4389 -50.6213 119.482 -99.9301 -71.4389 -99.9301 1411.85 GPRESSURE: 48088000 29.2593 -176.533 -0.315961 -112.076 -20.2093 31.2844 89.8859 -119.046 1248.71 PRESSAVG: 48088000 -32.7858 11.3206 58.5121 11.3206 -46.1266 -35.8422 58.5121 -35.8422 15.0244 GPRESSAVG: 48088000 -32.7865 11.5216 59.1737 10.2503 -44.0713 -35.1426 57.0783 -35.4312 13.3521 TIMING: 48088000 CPU: 61985.6, 0.0089632/step Wall: 61985.6, 0.0089632/step, 4.76045 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48088000 1824.5967 10343.1800 6882.7366 86.6935 -67718.9349 -515.1320 0.0000 0.0000 22209.1389 -26887.7212 313.8486 -49096.8601 -26711.7037 312.2162 414.0221 419.2538 311794.0941 -21.2960 -21.1686 PRESSURE: 48088500 10.7701 292.181 22.2461 292.181 -692.005 -347.739 22.2461 -347.739 -33.3159 GPRESSURE: 48088500 44.336 390.276 -16.82 465.421 -581.693 -432.197 107.544 -267.709 -125.43 PRESSAVG: 48088500 29.6207 -29.4794 77.6656 -29.4794 -28.588 20.4775 77.6656 20.4775 42.2102 GPRESSAVG: 48088500 30.1082 -29.567 76.5115 -27.1407 -30.6909 21.207 78.6071 22.2187 40.2726 TIMING: 48088500 CPU: 61990, 0.00891136/step Wall: 61990, 0.00891136/step, 4.73169 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48088500 1907.1645 10404.3595 6833.9163 88.7908 -67511.6682 -714.3341 0.0000 0.0000 22203.0912 -26788.6799 313.7631 -48991.7711 -26610.7350 312.6856 -238.1837 -220.9291 312398.8603 14.4143 13.2300 LDB: ============= START OF LOAD BALANCING ============== 61992 LDB: ============== END OF LOAD BALANCING =============== 61992 LDB: =============== DONE WITH MIGRATION ================ 61992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 61992.3 LDB: Largest compute 280 load 0.041811 is 14.0% of average load 0.298923 LDB: Average compute 0.011305 is 3.8% of average load 0.298923 LDB: TIME 61992.3 LOAD: AVG 0.298923 MAX 0.323195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 61992.3 LOAD: AVG 0.298923 MAX 0.323195 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 61992.3 LOAD: AVG 0.298923 MAX 0.316797 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 61992.3 LDB: =============== DONE WITH MIGRATION ================ 61992.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48089000 218.088 -238.153 137.219 -238.153 -447.84 -244.456 137.219 -244.456 349.2 GPRESSURE: 48089000 132.907 -116.181 230.13 -270.983 -409.407 -395.129 200.522 -147.388 397.066 PRESSAVG: 48089000 -2.23264 -19.447 -29.0578 -19.447 -24.171 -20.5602 -29.0578 -20.5602 7.76431 GPRESSAVG: 48089000 -3.7626 -19.7687 -30.4855 -17.2186 -26.4648 -19.591 -27.548 -21.5443 7.64829 TIMING: 48089000 CPU: 61994.5, 0.00895975/step Wall: 61994.5, 0.00895975/step, 4.75613 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48089000 1861.6244 10296.0767 6845.5357 99.8436 -67520.7443 -651.9396 0.0000 0.0000 21961.6309 -27107.9726 310.3509 -49069.6036 -26933.6867 311.6739 39.8163 40.1885 312314.0149 -6.2131 -7.5264 PRESSURE: 48089500 170.483 46.2673 -212.076 46.2673 417.235 -282.42 -212.076 -282.42 -135.824 GPRESSURE: 48089500 156.765 -83.6602 -119.232 -71.0783 542.763 -358.515 -49.006 -147.879 -129.28 PRESSAVG: 48089500 39.752 -7.78843 31.3832 -7.78843 -42.2589 9.60119 31.3832 9.60119 40.1581 GPRESSAVG: 48089500 37.9168 -10.5913 30.8858 -10.3789 -41.6186 6.82215 30.0677 8.43355 38.3573 TIMING: 48089500 CPU: 61999, 0.00890486/step Wall: 61999, 0.00890486/step, 4.72576 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48089500 1853.6720 10310.0904 6878.0946 77.9286 -67731.7140 -607.5516 0.0000 0.0000 22001.8418 -27217.6382 310.9191 -49219.4800 -27035.8599 310.4556 150.6317 190.0828 310807.3121 12.5504 11.5518 WRITING COORDINATES TO DCD FILE AT STEP 48090000 WRITING COORDINATES TO RESTART FILE AT STEP 48090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48090000 124.839 253.204 85.7637 253.204 87.1363 -35.8873 85.7637 -35.8873 -10.5338 GPRESSURE: 48090000 190.404 188.336 155.02 35.3533 145.719 -21.3905 145.211 -256.097 -40.2377 PRESSAVG: 48090000 57.8033 -4.35788 -43.5389 -4.35788 -50.6876 -60.6785 -43.5389 -60.6785 -20.2769 GPRESSAVG: 48090000 57.5673 -3.3638 -42.9296 -3.29191 -51.2468 -60.4768 -44.1736 -60.3557 -22.1512 TIMING: 48090000 CPU: 62003.4, 0.00894742/step Wall: 62003.4, 0.00894742/step, 4.7471 hours remaining, 3763.257812 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: 48090000 1926.0546 10242.2862 6896.2235 76.6529 -68027.1676 -284.3235 0.0000 0.0000 21999.9182 -27170.3556 310.8920 -49170.2739 -27004.4063 310.1306 67.1472 98.6286 311401.2652 -4.3871 -5.2769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48090000 LDB: ============= START OF LOAD BALANCING ============== 62006.3 LDB: ============== END OF LOAD BALANCING =============== 62006.3 LDB: =============== DONE WITH MIGRATION ================ 62006.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62006.6 LDB: Largest compute 280 load 0.043712 is 14.6% of average load 0.299462 LDB: Average compute 0.011358 is 3.8% of average load 0.299462 LDB: TIME 62006.6 LOAD: AVG 0.299462 MAX 0.321215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62006.6 LOAD: AVG 0.299462 MAX 0.321215 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62006.6 LOAD: AVG 0.299462 MAX 0.317276 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62006.7 LDB: =============== DONE WITH MIGRATION ================ 62006.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48090500 444.698 -39.5909 -123.057 -39.5909 -255.468 -41.0437 -123.057 -41.0437 1.62686 GPRESSURE: 48090500 351.76 -212.532 -109.974 129.733 -174.437 -47.9634 -207.021 -46.4813 66.9466 PRESSAVG: 48090500 15.8868 -43.5402 5.47045 -43.5402 37.8601 -41.203 5.47045 -41.203 -6.4878 GPRESSAVG: 48090500 16.7835 -44.8128 5.49747 -45.0824 38.0121 -39.9648 4.90672 -41.1015 -5.70241 TIMING: 48090500 CPU: 62007.9, 0.00893633/step Wall: 62007.9, 0.00893633/step, 4.73998 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48090500 1887.9164 10306.5657 6802.2467 74.5736 -67641.5673 -536.3853 0.0000 0.0000 21715.5824 -27391.0678 306.8739 -49106.6502 -27225.3440 309.1817 63.6191 81.4233 311508.3733 15.7530 16.3644 PRESSURE: 48091000 256.148 81.4889 -66.9511 81.4889 212.816 53.4781 -66.9511 53.4781 31.5923 GPRESSURE: 48091000 445.421 -12.3815 -251.216 -44.316 197.75 81.7248 26.4187 111.44 -61.6738 PRESSAVG: 48091000 61.3323 5.14048 -22.0719 5.14048 -33.4495 -42.8194 -22.0719 -42.8194 -8.25437 GPRESSAVG: 48091000 62.6943 2.76346 -23.5849 8.02781 -36.829 -44.1627 -22.6062 -42.5827 -8.32664 TIMING: 48091000 CPU: 62012.3, 0.00887062/step Wall: 62012.3, 0.00887062/step, 4.70389 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48091000 1869.7188 10253.2080 6865.1482 88.5904 -67575.6830 -615.5486 0.0000 0.0000 21911.8178 -27202.7484 309.6470 -49114.5662 -27028.4097 309.1557 166.8523 193.8323 311500.0695 6.5428 5.8462 PRESSURE: 48091500 -161.746 -123.501 -12.7333 -123.501 -83.9988 418.823 -12.7333 418.823 -137.44 GPRESSURE: 48091500 -367.007 74.5731 78.6418 -61.1776 162.496 531.925 -6.23346 265.945 -113.077 PRESSAVG: 48091500 -29.811 11.4466 38.5526 11.4466 -57.0236 18.3051 38.5526 18.3051 13.5006 GPRESSAVG: 48091500 -27.7211 13.9626 39.3807 10.7583 -57.5872 19.5769 39.0293 17.8636 12.5003 TIMING: 48091500 CPU: 62016.8, 0.00890141/step Wall: 62016.8, 0.00890141/step, 4.71898 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48091500 1839.4744 10266.5675 6905.3954 90.2033 -67732.1870 -601.7596 0.0000 0.0000 22005.2896 -27227.0163 310.9679 -49232.3059 -27048.5997 310.1134 -127.7280 -105.8627 312253.4634 -24.4446 -24.2693 LDB: ============= START OF LOAD BALANCING ============== 62020.5 LDB: ============== END OF LOAD BALANCING =============== 62020.5 LDB: =============== DONE WITH MIGRATION ================ 62020.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62020.9 LDB: Largest compute 280 load 0.040318 is 13.4% of average load 0.299990 LDB: Average compute 0.011344 is 3.8% of average load 0.299990 LDB: TIME 62020.9 LOAD: AVG 0.29999 MAX 0.323632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62020.9 LOAD: AVG 0.29999 MAX 0.323632 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62020.9 LOAD: AVG 0.29999 MAX 0.317738 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62020.9 LDB: =============== DONE WITH MIGRATION ================ 62020.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48092000 -200.488 -141.798 13.3003 -141.798 -274.877 -0.23406 13.3003 -0.23406 -181.691 GPRESSURE: 48092000 -241.019 -86.2398 294.042 -213.681 -265.798 34.5703 232.737 23.8386 -85.3263 PRESSAVG: 48092000 23.8084 -23.9157 43.0937 -23.9157 -6.80076 -41.4173 43.0937 -41.4173 -5.22497 GPRESSAVG: 48092000 23.3226 -24.1339 43.4922 -23.1555 -6.05345 -41.6561 43.908 -40.705 -6.19746 TIMING: 48092000 CPU: 62021.2, 0.00888974/step Wall: 62021.2, 0.00888974/step, 4.71156 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48092000 1870.4233 10403.2933 6857.2679 80.9766 -67649.2059 -656.8799 0.0000 0.0000 21979.8669 -27114.2577 310.6086 -49094.1247 -26947.7437 310.1442 -219.0184 -197.3811 311468.0296 3.9276 3.6906 PRESSURE: 48092500 -217.671 19.7108 36.7101 19.7108 -377.162 -318.251 36.7101 -318.251 -410.295 GPRESSURE: 48092500 -332.76 3.97904 168.86 -22.8198 -350.676 -275.977 -36.9676 -207.749 -355.958 PRESSAVG: 48092500 45.4929 -27.6595 32.2482 -27.6595 -28.7755 -76.0008 32.2482 -76.0008 -18.8564 GPRESSAVG: 48092500 45.2639 -24.5903 33.6801 -26.2201 -28.7096 -76.3059 31.2708 -75.7355 -19.5462 TIMING: 48092500 CPU: 62025.7, 0.00890891/step Wall: 62025.7, 0.00890891/step, 4.72049 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48092500 1930.2203 10397.3282 6818.3859 83.4067 -67715.3353 -607.3747 0.0000 0.0000 22017.7493 -27075.6197 311.1439 -49093.3690 -26900.9313 310.8806 -335.0424 -346.4648 311594.1736 -0.7130 -0.9973 PRESSURE: 48093000 -33.7658 10.1452 -233.489 10.1452 -21.6436 -45.3956 -233.489 -45.3956 -119.616 GPRESSURE: 48093000 -116.199 9.82722 -110.686 -55.2221 -50.9645 -3.19181 -228.201 -188.935 -14.75 PRESSAVG: 48093000 96.9298 53.0008 20.227 53.0008 -82.5046 -31.5183 20.227 -31.5183 21.2294 GPRESSAVG: 48093000 96.6464 51.9622 19.6081 53.7538 -81.1466 -32.4233 22.1545 -30.8309 20.9975 TIMING: 48093000 CPU: 62030.1, 0.00883924/step Wall: 62030.1, 0.00883924/step, 4.68234 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48093000 1909.8437 10393.1800 6887.1264 75.8654 -67816.0704 -571.3967 0.0000 0.0000 21989.8298 -27131.6218 310.7494 -49121.4516 -26967.5883 311.1278 -58.3420 -60.6380 311390.5294 11.8849 12.1658 LDB: ============= START OF LOAD BALANCING ============== 62034.7 LDB: ============== END OF LOAD BALANCING =============== 62034.7 LDB: =============== DONE WITH MIGRATION ================ 62034.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62035.1 LDB: Largest compute 280 load 0.039391 is 13.2% of average load 0.299010 LDB: Average compute 0.011308 is 3.8% of average load 0.299010 LDB: TIME 62035.1 LOAD: AVG 0.29901 MAX 0.322442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62035.1 LOAD: AVG 0.29901 MAX 0.322442 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62035.1 LOAD: AVG 0.29901 MAX 0.316761 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62035.1 LDB: =============== DONE WITH MIGRATION ================ 62035.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48093500 363.806 -75.3223 -308.683 -75.3223 -308.738 -1.58811 -308.683 -1.58811 135.145 GPRESSURE: 48093500 393.163 -153.806 -185.702 -135.202 -354.065 0.986595 -195.487 -34.3603 234.103 PRESSAVG: 48093500 -15.3822 19.7013 43.958 19.7013 -38.4105 -64.8296 43.958 -64.8296 4.88964 GPRESSAVG: 48093500 -13.4282 19.1234 42.9449 21.6781 -40.3712 -63.8362 43.9684 -65.5915 4.787 TIMING: 48093500 CPU: 62034.6, 0.00889131/step Wall: 62034.6, 0.00889132/step, 4.70869 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48093500 1854.8457 10400.6530 6881.9486 77.5049 -67909.6405 -501.3709 0.0000 0.0000 22048.7319 -27147.3273 311.5818 -49196.0592 -26971.2571 311.6398 63.4045 91.0669 311044.4766 -16.3010 -16.3375 PRESSURE: 48094000 -164.98 577.756 32.8485 577.756 -397.383 -348.541 32.8485 -348.541 -303.389 GPRESSURE: 48094000 -265.722 707.595 157.778 546.634 -230.172 -330.081 -197.175 -132.597 -293.023 PRESSAVG: 48094000 36.6603 8.45416 18.3386 8.45416 -1.3577 -5.65661 18.3386 -5.65661 1.15523 GPRESSAVG: 48094000 36.4759 7.91914 17.2131 8.78713 -1.6995 -4.33988 19.637 -6.21828 1.14351 TIMING: 48094000 CPU: 62039, 0.00888096/step Wall: 62039, 0.00888096/step, 4.70198 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48094000 1811.0177 10418.5370 6867.4286 82.8883 -67645.4447 -515.4856 0.0000 0.0000 21885.8295 -27095.2290 309.2797 -48981.0586 -26929.2502 311.6355 -288.5839 -262.9725 312874.6505 12.1526 11.9733 PRESSURE: 48094500 -729.832 469.673 6.9839 469.673 289.173 -435.139 6.9839 -435.139 -336.995 GPRESSURE: 48094500 -792.013 456.348 28.5914 233.861 188.651 -539.464 113.832 -456.796 -107.278 PRESSAVG: 48094500 -61.6853 -21.6173 21.7353 -21.6173 66.9491 -26.4331 21.7353 -26.4331 -3.42282 GPRESSAVG: 48094500 -60.8433 -21.2452 21.1017 -19.535 68.0915 -27.955 23.761 -25.624 -2.91966 TIMING: 48094500 CPU: 62043.5, 0.00893413/step Wall: 62043.5, 0.00893413/step, 4.72889 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48094500 1941.4805 10375.8106 6849.5229 89.3383 -67545.4836 -629.3995 0.0000 0.0000 21976.6990 -26942.0318 310.5638 -48918.7307 -26776.2675 311.3571 -259.2178 -236.8798 312831.0476 0.6137 1.4428 LDB: ============= START OF LOAD BALANCING ============== 62049 LDB: ============== END OF LOAD BALANCING =============== 62049 LDB: =============== DONE WITH MIGRATION ================ 62049 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62049.4 LDB: Largest compute 280 load 0.040901 is 13.7% of average load 0.299255 LDB: Average compute 0.011324 is 3.8% of average load 0.299255 LDB: TIME 62049.4 LOAD: AVG 0.299255 MAX 0.328991 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62049.4 LOAD: AVG 0.299255 MAX 0.328991 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62049.4 LOAD: AVG 0.299255 MAX 0.31702 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62049.4 LDB: =============== DONE WITH MIGRATION ================ 62049.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48095000 WRITING COORDINATES TO RESTART FILE AT STEP 48095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48095000 172.285 187.123 406.813 187.123 -132.213 -341.976 406.813 -341.976 345.408 GPRESSURE: 48095000 297.477 236.571 290.817 145.799 -107.101 -411.006 534.194 -116.88 208.083 PRESSAVG: 48095000 52.5089 9.68594 2.18837 9.68594 -41.243 2.68746 2.18837 2.68746 0.946426 GPRESSAVG: 48095000 50.8627 9.51287 -0.581862 9.69628 -41.7998 1.05006 0.819329 0.454667 0.914221 TIMING: 48095000 CPU: 62048, 0.00908011/step Wall: 62048, 0.00908011/step, 4.80489 hours remaining, 3763.257812 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: 48095000 1893.2971 10355.6996 6922.6275 97.8690 -67870.7144 -457.4831 0.0000 0.0000 21890.0814 -27168.6230 309.3398 -49058.7044 -26988.7779 310.6856 128.4933 132.8196 312044.4911 4.0708 3.3257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48095000 PRESSURE: 48095500 -112.269 201.278 -10.4902 201.278 -156.856 -28.0552 -10.4902 -28.0552 -30.055 GPRESSURE: 48095500 -9.23822 113.867 -132.372 164.725 -234.439 202.616 -43.0577 -58.8103 37.3015 PRESSAVG: 48095500 -11.8139 4.28954 0.263124 4.28954 -65.1815 31.723 0.263124 31.723 -7.75323 GPRESSAVG: 48095500 -11.8907 3.75342 1.351 4.05712 -65.271 32.9404 1.33838 33.3725 -7.13041 TIMING: 48095500 CPU: 62052.4, 0.00883677/step Wall: 62052.4, 0.00883677/step, 4.6749 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48095500 1853.3185 10409.6344 6803.2631 90.2194 -67540.7743 -540.0640 0.0000 0.0000 21681.7998 -27242.6032 306.3965 -48924.4030 -27075.8939 309.9809 -99.7266 -68.7918 314852.9384 -28.2496 -28.0974 PRESSURE: 48096000 -75.0982 317.956 356.872 317.956 -160.421 198.15 356.872 198.15 -517.646 GPRESSURE: 48096000 -161.664 303.76 360.359 279.83 -94.0502 -27.4001 259.312 234.144 -439.946 PRESSAVG: 48096000 67.2477 19.9642 -20.2888 19.9642 -39.2863 20.9396 -20.2888 20.9396 20.0286 GPRESSAVG: 48096000 65.244 18.4039 -20.6539 18.1027 -39.7351 20.0034 -20.2943 20.7512 18.9753 TIMING: 48096000 CPU: 62056.8, 0.00884097/step Wall: 62056.8, 0.00884097/step, 4.67589 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48096000 1873.5428 10309.3081 6856.3655 85.2969 -67584.7559 -591.0645 0.0000 0.0000 21905.4179 -27145.8892 309.5565 -49051.3071 -26982.3245 309.8364 -251.0548 -231.8870 312586.1398 15.9967 14.8281 PRESSURE: 48096500 -221.704 -364.268 93.0169 -364.268 428.643 -379.501 93.0169 -379.501 -263.93 GPRESSURE: 48096500 -172.125 -414.022 41.1557 -416.332 493.456 -244.991 110.365 -555.973 -268.936 PRESSAVG: 48096500 -119.364 -13.0791 11.6361 -13.0791 15.6958 -7.23351 11.6361 -7.23351 -17.6503 GPRESSAVG: 48096500 -118.643 -14.5139 13.1908 -11.0373 14.2669 -8.83125 9.47943 -8.12815 -17.1522 TIMING: 48096500 CPU: 62061.3, 0.00893666/step Wall: 62061.3, 0.00893665/step, 4.72526 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48096500 1879.9781 10385.7485 6859.3014 82.6289 -67504.6801 -590.3929 0.0000 0.0000 21794.9009 -27092.5151 307.9948 -48887.4161 -26918.7760 310.8965 -18.9971 17.4648 313386.6946 -40.4395 -40.5094 LDB: ============= START OF LOAD BALANCING ============== 62063.3 LDB: ============== END OF LOAD BALANCING =============== 62063.3 LDB: =============== DONE WITH MIGRATION ================ 62063.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62063.6 LDB: Largest compute 122 load 0.039522 is 13.2% of average load 0.298320 LDB: Average compute 0.011293 is 3.8% of average load 0.298320 LDB: TIME 62063.6 LOAD: AVG 0.29832 MAX 0.323704 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62063.6 LOAD: AVG 0.29832 MAX 0.323704 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62063.6 LOAD: AVG 0.29832 MAX 0.316038 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62063.6 LDB: =============== DONE WITH MIGRATION ================ 62063.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48097000 437.751 164.158 119.859 164.158 555.583 -116.837 119.859 -116.837 -42.8033 GPRESSURE: 48097000 373.008 298.38 92.1531 235.51 580.031 -107.352 167.014 -221.613 50.3865 PRESSAVG: 48097000 9.58576 -15.2331 53.0484 -15.2331 55.429 -12.1018 53.0484 -12.1018 -1.50175 GPRESSAVG: 48097000 10.6858 -15.4285 53.6286 -15.5221 57.5174 -10.0346 52.61 -11.0081 -2.01776 TIMING: 48097000 CPU: 62065.8, 0.00891639/step Wall: 62065.8, 0.00891639/step, 4.7133 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48097000 1873.7239 10304.4756 6769.7692 81.4115 -67621.8875 -582.6849 0.0000 0.0000 21894.7239 -27280.4683 309.4054 -49175.1923 -27117.1067 310.4055 316.8437 334.4752 312670.2633 21.1710 22.0618 PRESSURE: 48097500 -267.152 195.808 -423.841 195.808 -596.191 -456.917 -423.841 -456.917 129.053 GPRESSURE: 48097500 -185.126 275.527 -329.003 287.352 -662.265 -389.652 -400.809 -491.691 171.7 PRESSAVG: 48097500 108.408 44.7143 44.12 44.7143 -16.9245 -41.7042 44.12 -41.7042 17.7304 GPRESSAVG: 48097500 106.089 44.0767 44.6247 46.17 -18.3893 -42.3462 44.3932 -42.818 18.7192 TIMING: 48097500 CPU: 62070.2, 0.00882531/step Wall: 62070.2, 0.00882531/step, 4.66393 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48097500 1904.1200 10360.1104 6848.8232 68.9944 -67594.9341 -661.1090 0.0000 0.0000 21721.3750 -27352.6200 306.9557 -49073.9950 -27187.3210 308.6690 -244.7634 -225.2305 312398.2120 36.4048 35.4731 PRESSURE: 48098000 -286.548 -265.784 -188.361 -265.784 -92.191 -315.568 -188.361 -315.568 748.318 GPRESSURE: 48098000 -377.897 -90.1905 -326.879 -314.342 13.6944 -210.778 -106.976 -269.428 762.19 PRESSAVG: 48098000 78.3075 123.523 -48.9797 123.523 -44.6589 -43.2522 -48.9797 -43.2522 5.23234 GPRESSAVG: 48098000 80.6534 123.838 -50.3255 124.093 -44.582 -44.143 -50.3353 -43.901 6.72861 TIMING: 48098000 CPU: 62074.6, 0.0088485/step Wall: 62074.6, 0.0088485/step, 4.67496 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48098000 1858.5641 10304.8838 6824.3592 89.8987 -67648.9773 -498.4463 0.0000 0.0000 21898.4277 -27171.2901 309.4577 -49069.7178 -27003.4169 309.6759 123.1927 132.6623 310625.8660 12.9603 14.2667 LDB: ============= START OF LOAD BALANCING ============== 62077.4 LDB: ============== END OF LOAD BALANCING =============== 62077.4 LDB: =============== DONE WITH MIGRATION ================ 62077.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62077.8 LDB: Largest compute 280 load 0.041880 is 14.0% of average load 0.299747 LDB: Average compute 0.011362 is 3.8% of average load 0.299747 LDB: TIME 62077.8 LOAD: AVG 0.299747 MAX 0.319336 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62077.8 LOAD: AVG 0.299747 MAX 0.319336 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62077.8 LOAD: AVG 0.299747 MAX 0.317433 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62077.8 LDB: =============== DONE WITH MIGRATION ================ 62077.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48098500 424.592 -311 -503.832 -311 387.614 -288.904 -503.832 -288.904 332.369 GPRESSURE: 48098500 519.166 -259.356 -510.279 -269.369 312.34 -476.175 -294.102 -150.481 365.878 PRESSAVG: 48098500 -77.4702 54.6819 -44.7561 54.6819 40.0804 -19.1041 -44.7561 -19.1041 22.7081 GPRESSAVG: 48098500 -76.5934 56.625 -44.9048 55.3485 39.3682 -19.5659 -44.3168 -18.4266 22.2943 TIMING: 48098500 CPU: 62079, 0.00877918/step Wall: 62079, 0.00877918/step, 4.63712 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48098500 1863.2566 10414.3696 6925.2086 82.9547 -67794.8843 -523.4480 0.0000 0.0000 21989.9538 -27042.5888 310.7511 -49032.5426 -26869.1072 311.1432 381.5251 399.1278 311073.9067 -4.8939 -4.9770 PRESSURE: 48099000 -592.001 101.639 120.631 101.639 47.2484 -371.041 120.631 -371.041 53.3285 GPRESSURE: 48099000 -564.837 10.3625 116.51 144.945 53.1472 -320.418 -148.954 -276.095 50.5196 PRESSAVG: 48099000 -24.2369 8.35172 -1.24832 8.35172 -22.1508 -6.61379 -1.24832 -6.61379 16.317 GPRESSAVG: 48099000 -24.9555 10.2747 -3.36199 6.54838 -23.3927 -5.91302 -0.155499 -7.94776 17.5018 TIMING: 48099000 CPU: 62083.4, 0.00880086/step Wall: 62083.4, 0.00880087/step, 4.64735 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48099000 1876.1709 10439.0269 6851.0512 81.2225 -67675.6012 -535.2632 0.0000 0.0000 21913.7570 -27049.6359 309.6744 -48963.3929 -26880.7843 310.4124 -163.8079 -153.7234 312369.9802 -10.0236 -10.2822 PRESSURE: 48099500 25.1222 -105.224 -26.4608 -105.224 -348.3 10.9096 -26.4608 10.9096 -119.711 GPRESSURE: 48099500 -69.12 16.1852 105.477 -31.4079 -218.896 167.007 98.1582 -1.83621 -107.381 PRESSAVG: 48099500 -27.685 16.1053 -7.07053 16.1053 5.17259 37.6574 -7.07053 37.6574 -5.78476 GPRESSAVG: 48099500 -28.0044 16.0908 -8.20247 18.0399 4.15884 35.6538 -7.12775 38.8191 -4.48978 TIMING: 48099500 CPU: 62087.8, 0.00882198/step Wall: 62087.8, 0.00882198/step, 4.65727 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48099500 1835.0451 10199.7586 6903.4100 95.0981 -67557.3092 -756.4783 0.0000 0.0000 21936.6470 -27343.8286 309.9978 -49280.4756 -27167.4339 310.1776 -147.6295 -131.7992 312268.4335 -9.4324 -9.4451 LDB: ============= START OF LOAD BALANCING ============== 62091.5 LDB: ============== END OF LOAD BALANCING =============== 62091.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62091.5 LDB: ============= START OF LOAD BALANCING ============== 62091.9 LDB: Largest compute 112 load 0.041322 is 13.8% of average load 0.299445 LDB: Average compute 0.011365 is 3.8% of average load 0.299445 LDB: TIME 62091.9 LOAD: AVG 0.299445 MAX 0.320807 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62091.9 LOAD: AVG 0.299445 MAX 0.320807 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62091.9 LOAD: AVG 0.299445 MAX 0.317277 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62091.9 LDB: =============== DONE WITH MIGRATION ================ 62091.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48100000 WRITING COORDINATES TO RESTART FILE AT STEP 48100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48100000 -60.8486 -42.6041 -21.6406 -42.6041 -348.55 65.8959 -21.6406 65.8959 -1.62672 GPRESSURE: 48100000 -147.085 -113.13 28.9155 -5.22704 -140.856 -58.9844 20.7866 190.775 -88.2884 PRESSAVG: 48100000 -56.1834 10.0791 -36.5778 10.0791 46.8965 -10.4471 -36.5778 -10.4471 -2.57122 GPRESSAVG: 48100000 -56.837 10.381 -35.4147 8.46852 46.5013 -11.2757 -37.363 -10.9954 -1.73996 TIMING: 48100000 CPU: 62092.2, 0.00883039/step Wall: 62092.2, 0.00883039/step, 4.66048 hours remaining, 3763.257812 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: 48100000 1827.5820 10302.2085 6889.3500 84.9097 -67383.9409 -817.0401 0.0000 0.0000 21925.1706 -27171.7602 309.8357 -49096.9308 -26998.7845 309.3972 -137.0085 -125.4099 311228.5250 -3.9527 -4.0252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48100000 PRESSURE: 48100500 -315.982 74.2931 -20.1396 74.2931 2.86566 165.22 -20.1396 165.22 -92.5628 GPRESSURE: 48100500 -346.192 171.225 10.6301 166.543 -52.6713 191.777 -97.9372 2.72789 15.4475 PRESSAVG: 48100500 23.3988 61.2068 -39.0597 61.2068 18.9688 -71.6453 -39.0597 -71.6453 15.6923 GPRESSAVG: 48100500 22.57 63.9576 -38.6097 60.9248 20.5596 -69.845 -40.0089 -71.5148 15.9306 TIMING: 48100500 CPU: 62096.6, 0.00882399/step Wall: 62096.6, 0.00882399/step, 4.65588 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48100500 1863.7467 10323.4007 6869.0017 84.0329 -67344.8316 -724.1093 0.0000 0.0000 21919.1801 -27009.5787 309.7510 -48928.7588 -26838.6693 310.8189 -135.2263 -127.8053 311476.9808 19.3533 19.6867 PRESSURE: 48101000 -324.383 72.2946 -27.0466 72.2946 -30.6785 -352.86 -27.0466 -352.86 82.5206 GPRESSURE: 48101000 -343.99 99.0431 -19.0837 -21.143 118.763 -206.113 131.833 -449.64 -22.3734 PRESSAVG: 48101000 -49.7176 57.7756 72.3707 57.7756 72.6373 -46.575 72.3707 -46.575 5.41651 GPRESSAVG: 48101000 -51.1702 56.2337 71.7223 57.6213 73.1093 -46.7189 72.3473 -47.9936 6.05447 TIMING: 48101000 CPU: 62101, 0.00879996/step Wall: 62101, 0.00879996/step, 4.64198 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48101000 1893.6419 10325.4896 6835.1702 76.1214 -67582.3424 -620.1556 0.0000 0.0000 22159.6146 -26912.4603 313.1487 -49072.0749 -26737.8418 310.6633 -90.8469 -82.5335 311696.7876 9.4454 9.3312 LDB: ============= START OF LOAD BALANCING ============== 62105.6 LDB: ============== END OF LOAD BALANCING =============== 62105.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62105.6 LDB: ============= START OF LOAD BALANCING ============== 62106 LDB: Largest compute 280 load 0.042578 is 14.2% of average load 0.299371 LDB: Average compute 0.011327 is 3.8% of average load 0.299371 LDB: TIME 62106 LOAD: AVG 0.299371 MAX 0.320128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62106 LOAD: AVG 0.299371 MAX 0.320128 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62106 LOAD: AVG 0.299371 MAX 0.315813 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62106 LDB: =============== DONE WITH MIGRATION ================ 62106 Info: useSync: 1 useProxySync: 0 PRESSURE: 48101500 -201.564 -103.512 738.784 -103.512 921.797 -497.863 738.784 -497.863 138.339 GPRESSURE: 48101500 -119.419 37.2849 603.768 -135.455 893.027 -444.892 808.193 -224.629 135.536 PRESSAVG: 48101500 10.3077 9.85162 13.113 9.85162 2.47606 -0.359914 13.113 -0.359914 54.9016 GPRESSAVG: 48101500 11.1631 9.47517 12.9761 11.3857 1.98157 -1.89534 13.5846 2.64781 53.8282 TIMING: 48101500 CPU: 62105.5, 0.00887641/step Wall: 62105.5, 0.00887641/step, 4.68107 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48101500 1856.6193 10367.5282 6848.7738 75.7332 -67785.6081 -483.7043 0.0000 0.0000 22056.1386 -27064.5192 311.6864 -49120.6578 -26894.2767 310.9731 286.1903 303.0480 310552.7111 22.5618 22.3243 PRESSURE: 48102000 -477.799 -200.609 295.246 -200.609 -25.1699 -278.466 295.246 -278.466 -218.3 GPRESSURE: 48102000 -387.887 -216.774 201.748 9.39927 48.0555 -287.673 163.035 -174.188 -362.331 PRESSAVG: 48102000 -20.2842 -3.66286 60.6811 -3.66286 9.82522 -31.1536 60.6811 -31.1536 15.0588 GPRESSAVG: 48102000 -20.8779 -3.01433 58.6812 -3.68075 11.5796 -32.3449 60.2233 -32.6489 14.6582 TIMING: 48102000 CPU: 62109.9, 0.00884395/step Wall: 62109.9, 0.00884395/step, 4.66273 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48102000 1907.5660 10321.5589 6818.5278 97.7534 -67581.7599 -746.6520 0.0000 0.0000 21931.9000 -27251.1058 309.9308 -49183.0058 -27070.8981 310.7404 -240.4230 -234.0540 309758.8773 1.5333 1.7866 PRESSURE: 48102500 -2.13066 -176.156 -90.3283 -176.156 123.654 124.591 -90.3283 124.591 253.929 GPRESSURE: 48102500 -37.2802 -79.1031 -57.6637 -244.539 361.996 207.703 296.445 273.152 82.5956 PRESSAVG: 48102500 -40.9675 27.1337 85.6515 27.1337 12.8237 19.5238 85.6515 19.5238 -25.9146 GPRESSAVG: 48102500 -42.4843 28.1732 87.0687 27.638 15.1651 21.9731 86.2071 18.0186 -26.6944 TIMING: 48102500 CPU: 62114.3, 0.00884938/step Wall: 62114.3, 0.00884938/step, 4.66436 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48102500 1889.1714 10328.4716 6828.7724 99.3909 -67562.7717 -705.5487 0.0000 0.0000 21915.7423 -27206.7718 309.7024 -49122.5142 -27042.7721 309.8004 125.1510 135.7703 310129.6653 -18.0195 -18.0045 LDB: ============= START OF LOAD BALANCING ============== 62119.8 LDB: ============== END OF LOAD BALANCING =============== 62119.8 LDB: =============== DONE WITH MIGRATION ================ 62119.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62120.2 LDB: Largest compute 280 load 0.039926 is 13.3% of average load 0.300199 LDB: Average compute 0.011361 is 3.8% of average load 0.300199 LDB: TIME 62120.2 LOAD: AVG 0.300199 MAX 0.326458 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62120.2 LOAD: AVG 0.300199 MAX 0.326458 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62120.2 LOAD: AVG 0.300199 MAX 0.318207 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62120.2 LDB: =============== DONE WITH MIGRATION ================ 62120.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48103000 139.919 176.105 -34.0567 176.105 110.843 -405.978 -34.0567 -405.978 -112.593 GPRESSURE: 48103000 -19.5647 285.781 -96.2767 -4.44786 236.312 -352.504 154.642 -275.143 -88.3191 PRESSAVG: 48103000 -10.4512 -80.5108 49.8798 -80.5108 -33.2464 -30.189 49.8798 -30.189 -22.7017 GPRESSAVG: 48103000 -10.4097 -82.7052 48.7332 -79.7944 -33.8971 -32.5249 51.4193 -27.2153 -24.0422 TIMING: 48103000 CPU: 62118.8, 0.00889101/step Wall: 62118.8, 0.00889101/step, 4.68507 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48103000 1897.4114 10339.9053 6890.5427 89.8857 -67494.0661 -742.3209 0.0000 0.0000 22075.4438 -26943.1981 311.9592 -49018.6419 -26761.5089 310.8356 46.0562 42.8095 310244.0125 -22.1331 -22.7830 PRESSURE: 48103500 -810.212 -119.812 -262.542 -119.812 -100.925 161.693 -262.542 161.693 -350.869 GPRESSURE: 48103500 -941.626 -100.643 -430.939 -128.238 -0.0434145 199.529 -306.599 99.2948 -266.117 PRESSAVG: 48103500 66.0446 21.2282 19.0822 21.2282 -34.9942 -40.2856 19.0822 -40.2856 -5.2358 GPRESSAVG: 48103500 64.9112 18.6615 18.7758 20.6633 -34.0285 -40.5523 21.2569 -40.2155 -4.88743 TIMING: 48103500 CPU: 62123.2, 0.00881812/step Wall: 62123.2, 0.00881812/step, 4.64544 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48103500 1876.1951 10403.1318 6868.8507 90.0992 -67379.8471 -799.6611 0.0000 0.0000 21832.8204 -27108.4109 308.5306 -48941.2313 -26936.4595 311.0183 -420.6688 -402.5955 311039.3796 8.6049 8.6651 PRESSURE: 48104000 1205.08 -118.578 62.9453 -118.578 267.49 317.241 62.9453 317.241 481.619 GPRESSURE: 48104000 1187.37 -49.316 -39.5162 -130.521 389.975 286.902 29.0773 412.193 453.23 PRESSAVG: 48104000 47.5444 11.6224 22.0187 11.6224 -60.38 69.6905 22.0187 69.6905 1.64224 GPRESSAVG: 48104000 47.111 10.1585 21.9576 11.0615 -58.0519 68.7644 20.68 70.0957 2.95338 TIMING: 48104000 CPU: 62127.6, 0.00886432/step Wall: 62127.6, 0.00886432/step, 4.66854 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48104000 1803.5189 10369.4599 6845.5088 90.6383 -67508.8253 -590.1532 0.0000 0.0000 21906.6076 -27083.2449 309.5733 -48989.8526 -26916.4647 310.1811 651.3978 676.8577 311351.2374 -3.7311 -2.6625 PRESSURE: 48104500 -80.6296 -164.026 -182.489 -164.026 155.353 -106.51 -182.489 -106.51 256.345 GPRESSURE: 48104500 -45.935 -53.0641 -171.539 -39.0935 342.195 -182.957 -259.969 -95.6374 120.081 PRESSAVG: 48104500 56.1188 -11.4163 4.74402 -11.4163 -41.091 25.2264 4.74402 25.2264 -14.7565 GPRESSAVG: 48104500 57.9713 -9.25877 4.59042 -11.5979 -41.4546 27.1248 3.57971 24.6956 -18.0878 TIMING: 48104500 CPU: 62132, 0.00882215/step Wall: 62132, 0.00882215/step, 4.6451 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48104500 1840.5996 10287.5942 6857.7734 86.3795 -67647.3915 -698.1590 0.0000 0.0000 21846.3308 -27426.8731 308.7215 -49273.2038 -27251.2752 309.4603 110.3560 138.7803 310688.8523 0.0904 -0.5237 LDB: ============= START OF LOAD BALANCING ============== 62134 LDB: ============== END OF LOAD BALANCING =============== 62134 LDB: =============== DONE WITH MIGRATION ================ 62134 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62134.3 LDB: Largest compute 120 load 0.040145 is 13.4% of average load 0.299440 LDB: Average compute 0.011373 is 3.8% of average load 0.299440 LDB: TIME 62134.3 LOAD: AVG 0.29944 MAX 0.324867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62134.3 LOAD: AVG 0.29944 MAX 0.324867 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62134.3 LOAD: AVG 0.29944 MAX 0.317341 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62134.3 LDB: =============== DONE WITH MIGRATION ================ 62134.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48105000 WRITING COORDINATES TO RESTART FILE AT STEP 48105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48105000 -722.71 187.69 -49.6978 187.69 -574.705 88.3267 -49.6978 88.3267 -328.895 GPRESSURE: 48105000 -800.845 178.784 -23.7607 303.37 -523.702 116.719 -104.771 247.569 -257.287 PRESSAVG: 48105000 -26.4239 -33.679 4.70823 -33.679 35.3716 -25.1166 4.70823 -25.1166 -21.9604 GPRESSAVG: 48105000 -27.2225 -34.3658 5.34204 -32.8095 34.0417 -24.5583 5.41624 -24.4463 -17.9375 TIMING: 48105000 CPU: 62136.5, 0.00899778/step Wall: 62136.5, 0.00899778/step, 4.73633 hours remaining, 3763.257812 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: 48105000 1900.6040 10420.4019 6875.2217 79.1528 -67574.1825 -742.0935 0.0000 0.0000 21919.9915 -27120.9041 309.7625 -49040.8956 -26956.6220 309.2692 -542.1035 -527.2780 311217.4138 -4.3376 -3.7061 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48105000 PRESSURE: 48105500 52.829 -136.495 -529.873 -136.495 -591.161 -138.326 -529.873 -138.326 -201.37 GPRESSURE: 48105500 192.534 -151.632 -410.451 39.9585 -637.403 -163.502 -421.761 91.2126 -211.147 PRESSAVG: 48105500 32.864 -27.097 -33.6842 -27.097 -54.8399 22.0548 -33.6842 22.0548 -14.7265 GPRESSAVG: 48105500 34.9377 -28.1378 -35.4732 -26.0783 -55.1506 23.1936 -30.8487 21.0018 -15.1359 TIMING: 48105500 CPU: 62141, 0.00888359/step Wall: 62141, 0.00888359/step, 4.67499 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48105500 1912.4007 10386.2666 6919.1297 77.0720 -67532.0854 -674.6937 0.0000 0.0000 21919.1759 -26992.7341 309.7509 -48911.9100 -26820.9029 311.0583 -246.5673 -218.6718 311835.2102 -12.2341 -11.7829 PRESSURE: 48106000 0.26813 -221.341 -206.021 -221.341 -110.959 -410.889 -206.021 -410.889 6.12971 GPRESSURE: 48106000 -6.39602 -204.367 -263.291 -219.048 -148.095 -277.256 -46.3927 -261.33 130.446 PRESSAVG: 48106000 -7.92178 -56.4626 26.7138 -56.4626 5.85893 -5.02989 26.7138 -5.02989 -36.6702 GPRESSAVG: 48106000 -7.70775 -56.1599 28.1635 -55.9208 7.85209 -5.76334 27.2424 -3.64125 -36.7796 TIMING: 48106000 CPU: 62145.4, 0.00889688/step Wall: 62145.4, 0.00889688/step, 4.68075 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48106000 1888.6136 10274.1177 6873.2927 88.7905 -67502.3737 -744.8251 0.0000 0.0000 21955.5898 -27166.7946 310.2655 -49122.3844 -27000.9625 311.1950 -34.8539 -8.0151 311321.2990 -12.9110 -12.2117 LDB: ============= START OF LOAD BALANCING ============== 62148.2 LDB: ============== END OF LOAD BALANCING =============== 62148.2 LDB: =============== DONE WITH MIGRATION ================ 62148.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62148.6 LDB: Largest compute 280 load 0.040463 is 13.5% of average load 0.299411 LDB: Average compute 0.011333 is 3.8% of average load 0.299411 LDB: TIME 62148.6 LOAD: AVG 0.299411 MAX 0.321861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62148.6 LOAD: AVG 0.299411 MAX 0.321861 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62148.6 LOAD: AVG 0.299411 MAX 0.316763 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62148.6 LDB: =============== DONE WITH MIGRATION ================ 62148.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48106500 3.17532 -107.65 547.904 -107.65 351.169 -60.3135 547.904 -60.3135 -222.349 GPRESSURE: 48106500 95.4938 71.947 505.456 -31.3427 229.14 -94.0222 369.118 -229.039 -90.7045 PRESSAVG: 48106500 25.2223 -85.0136 38.815 -85.0136 2.41269 -27.0541 38.815 -27.0541 -16.2717 GPRESSAVG: 48106500 25.1283 -84.5559 37.2721 -83.0467 3.2682 -26.1254 39.9985 -27.394 -16.9198 TIMING: 48106500 CPU: 62149.9, 0.0088816/step Wall: 62149.9, 0.0088816/step, 4.67148 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48106500 1824.4342 10472.2012 6851.8044 78.2639 -67299.5336 -746.3249 0.0000 0.0000 21993.6479 -26825.5068 310.8033 -48819.1547 -26647.7302 310.7001 43.9984 77.9763 313215.0934 3.7878 3.8256 PRESSURE: 48107000 503.902 159.65 -183.082 159.65 -115.004 -41.7178 -183.082 -41.7178 396.698 GPRESSURE: 48107000 424.305 176.82 -205.161 -70.8735 19.6944 -203.168 -208.469 -11.7726 344.862 PRESSAVG: 48107000 -3.33396 2.91555 7.34225 2.91555 2.0146 31.9774 7.34225 31.9774 -15.2304 GPRESSAVG: 48107000 -2.59074 2.5968 9.1674 2.64835 0.311648 31.1398 5.43718 29.8002 -13.7225 TIMING: 48107000 CPU: 62154.3, 0.00884774/step Wall: 62154.3, 0.00884774/step, 4.65244 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48107000 1835.8377 10221.6324 6867.1170 68.4641 -67651.6877 -580.4525 0.0000 0.0000 21780.3043 -27458.7848 307.7885 -49239.0891 -27279.5881 310.8002 261.8653 262.9536 311500.2528 -5.5166 -5.3339 PRESSURE: 48107500 -51.7748 151.667 -214.665 151.667 -410.877 234.659 -214.665 234.659 174.214 GPRESSURE: 48107500 -79.0198 -6.83181 7.59202 86.2575 -360.183 49.8816 -204.379 165.267 128.755 PRESSAVG: 48107500 12.6475 -59.0534 -45.9194 -59.0534 -72.6111 29.1331 -45.9194 29.1331 23.0674 GPRESSAVG: 48107500 11.1729 -59.8397 -46.7772 -59.5697 -73.2326 28.0968 -44.2979 28.6447 24.2369 TIMING: 48107500 CPU: 62158.7, 0.00885662/step Wall: 62158.7, 0.00885662/step, 4.65588 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48107500 1843.5145 10353.8675 6862.1379 94.4647 -67479.5169 -641.4612 0.0000 0.0000 22022.9685 -26944.0250 311.2177 -48966.9935 -26767.7424 309.8471 -96.1458 -103.4824 312875.9041 -12.2987 -12.6076 LDB: ============= START OF LOAD BALANCING ============== 62162.4 LDB: ============== END OF LOAD BALANCING =============== 62162.4 LDB: =============== DONE WITH MIGRATION ================ 62162.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62162.8 LDB: Largest compute 108 load 0.037691 is 12.6% of average load 0.298936 LDB: Average compute 0.011317 is 3.8% of average load 0.298936 LDB: TIME 62162.8 LOAD: AVG 0.298936 MAX 0.326672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62162.8 LOAD: AVG 0.298936 MAX 0.326672 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62162.8 LOAD: AVG 0.298936 MAX 0.316176 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62162.8 LDB: =============== DONE WITH MIGRATION ================ 62162.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48108000 -372.943 63.993 -297.463 63.993 333.867 217.671 -297.463 217.671 -607.534 GPRESSURE: 48108000 -195.828 127.717 -575.604 -141.64 158.848 227 -152.796 211.993 -539.184 PRESSAVG: 48108000 15.4431 -25.9434 1.2994 -25.9434 -42.7736 12.9058 1.2994 12.9058 -17.4135 GPRESSAVG: 48108000 13.8369 -26.3505 0.209217 -22.9902 -42.5804 12.8708 3.0829 11.1859 -17.1971 TIMING: 48108000 CPU: 62163.1, 0.00884282/step Wall: 62163.1, 0.00884282/step, 4.64739 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48108000 1866.5976 10396.7161 6883.7589 87.2071 -67504.1200 -645.3063 0.0000 0.0000 21917.4715 -26997.6750 309.7269 -48915.1466 -26825.2115 310.3578 -215.5369 -192.0547 313432.3131 -14.9147 -15.3135 PRESSURE: 48108500 -147.637 303.454 102.992 303.454 -265.518 8.89296 102.992 8.89296 -235.187 GPRESSURE: 48108500 -99.1546 170.588 199.059 316.023 -329.258 -44.4381 150.511 -79.8867 -192.584 PRESSAVG: 48108500 -6.40358 4.20184 -24.2208 4.20184 -38.5081 -27.9057 -24.2208 -27.9057 -13.4068 GPRESSAVG: 48108500 -6.38966 4.8509 -25.1569 3.34015 -38.8304 -26.9588 -25.3452 -28.6892 -14.1751 TIMING: 48108500 CPU: 62167.5, 0.00878831/step Wall: 62167.5, 0.00878831/step, 4.61752 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48108500 1906.0077 10396.2441 6885.3140 88.0057 -67654.1814 -717.3456 0.0000 0.0000 22090.9003 -27005.0552 312.1777 -49095.9555 -26824.9381 310.8438 -216.1141 -206.9987 310869.4535 -19.4395 -19.7984 PRESSURE: 48109000 -211.032 -19.447 -204.613 -19.447 153.1 269.314 -204.613 269.314 -505.028 GPRESSURE: 48109000 -341.855 -81.5683 -371.716 -208.654 249.664 161.214 -261.114 20.1268 -437.393 PRESSAVG: 48109000 -24.5236 -25.9408 17.2664 -25.9408 28.8897 -19.1397 17.2664 -19.1397 12.6106 GPRESSAVG: 48109000 -25.6578 -24.9458 17.8917 -26.4677 27.1611 -19.0687 15.6086 -19.8174 13.1132 TIMING: 48109000 CPU: 62171.9, 0.00880812/step Wall: 62171.9, 0.00880812/step, 4.62671 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48109000 1863.2210 10359.7238 6861.4341 83.8388 -67573.5932 -743.3644 0.0000 0.0000 21972.1326 -27176.6074 310.4993 -49148.7400 -27007.8347 310.4426 -187.6538 -176.5277 310852.9878 5.6589 4.8722 LDB: ============= START OF LOAD BALANCING ============== 62176.5 LDB: ============== END OF LOAD BALANCING =============== 62176.5 LDB: =============== DONE WITH MIGRATION ================ 62176.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62176.9 LDB: Largest compute 280 load 0.041892 is 14.0% of average load 0.298577 LDB: Average compute 0.011366 is 3.8% of average load 0.298577 LDB: TIME 62176.9 LOAD: AVG 0.298577 MAX 0.340019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62176.9 LOAD: AVG 0.298577 MAX 0.340019 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62176.9 LOAD: AVG 0.298577 MAX 0.316372 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62176.9 LDB: =============== DONE WITH MIGRATION ================ 62176.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48109500 -364.127 -377.539 -14.9672 -377.539 17.167 -21.5199 -14.9672 -21.5199 -523.504 GPRESSURE: 48109500 -308.245 -30.8486 -80.5879 -403.011 -77.5463 244.71 -0.962425 35.0478 -379.998 PRESSAVG: 48109500 43.0591 -3.76446 -28.0315 -3.76446 -32.4697 8.11101 -28.0315 8.11101 18.1492 GPRESSAVG: 48109500 41.6839 -3.55678 -29.4838 -6.72646 -32.2474 7.93252 -27.5467 7.80218 18.603 TIMING: 48109500 CPU: 62176.3, 0.00884603/step Wall: 62176.3, 0.00884603/step, 4.6454 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48109500 1869.8160 10292.8689 6894.6787 88.0005 -67444.2145 -679.8534 0.0000 0.0000 21900.7763 -27077.9274 309.4909 -48978.7037 -26899.9302 310.0946 -290.1546 -255.2632 311552.2027 9.5795 9.3465 WRITING COORDINATES TO DCD FILE AT STEP 48110000 WRITING COORDINATES TO RESTART FILE AT STEP 48110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48110000 -378.732 -200.772 13.2081 -200.772 448.491 17.7851 13.2081 17.7851 396.22 GPRESSURE: 48110000 -198.212 -156.877 -1.03257 -364.462 311.743 32.8678 106.997 18.4171 353.307 PRESSAVG: 48110000 27.8793 -10.1965 25.0207 -10.1965 -47.3939 -26.084 25.0207 -26.084 -8.2775 GPRESSAVG: 48110000 28.9881 -12.0215 25.9883 -11.6076 -48.1534 -25.9997 24.6496 -24.9882 -9.13487 TIMING: 48110000 CPU: 62180.8, 0.00886315/step Wall: 62180.8, 0.00886315/step, 4.65315 hours remaining, 3763.257812 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: 48110000 1858.9318 10391.7301 6815.0431 78.0410 -67675.4853 -550.1821 0.0000 0.0000 21947.6551 -27134.2663 310.1534 -49081.9214 -26965.6954 309.7312 155.3265 155.6129 311245.4079 -9.2640 -9.4334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48110000 PRESSURE: 48110500 -181.673 145.857 131.4 145.857 294.106 135.031 131.4 135.031 -36.0453 GPRESSURE: 48110500 -97.4022 270.535 5.84136 248.076 277.306 104.049 210.336 75.9645 -162.286 PRESSAVG: 48110500 -35.6957 5.68672 0.892741 5.68672 52.4935 -43.7914 0.892741 -43.7914 -3.72871 GPRESSAVG: 48110500 -35.8696 3.95882 -1.4305 4.08955 53.3511 -41.6881 2.51007 -45.6229 -2.16942 TIMING: 48110500 CPU: 62185.2, 0.00884322/step Wall: 62185.2, 0.00884322/step, 4.64146 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48110500 1903.1764 10336.3530 6890.0370 78.3443 -67533.9605 -684.8442 0.0000 0.0000 21853.2679 -27157.6261 308.8196 -49010.8940 -26986.3203 309.6921 25.4625 5.8728 311782.2311 4.3564 5.1040 LDB: ============= START OF LOAD BALANCING ============== 62190.7 LDB: ============== END OF LOAD BALANCING =============== 62190.7 LDB: =============== DONE WITH MIGRATION ================ 62190.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62191 LDB: Largest compute 280 load 0.046654 is 15.6% of average load 0.298483 LDB: Average compute 0.011315 is 3.8% of average load 0.298483 LDB: TIME 62191 LOAD: AVG 0.298483 MAX 0.322077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62191 LOAD: AVG 0.298483 MAX 0.322077 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62191 LOAD: AVG 0.298483 MAX 0.316142 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62191 LDB: =============== DONE WITH MIGRATION ================ 62191 Info: useSync: 1 useProxySync: 0 PRESSURE: 48111000 -982.902 -298.966 -130.642 -298.966 -224.699 -109.966 -130.642 -109.966 -148.921 GPRESSURE: 48111000 -1028.71 -224.803 -78.8841 -144.177 -296.23 3.26068 -46.8317 -43.1441 -8.70688 PRESSAVG: 48111000 -29.6725 -72.0914 -63.3391 -72.0914 23.6651 -80.4724 -63.3391 -80.4724 -16.267 GPRESSAVG: 48111000 -30.2513 -74.5619 -63.6537 -74.0674 23.839 -81.3417 -65.4212 -78.164 -14.9351 TIMING: 48111000 CPU: 62189.6, 0.00883048/step Wall: 62189.6, 0.00883049/step, 4.63355 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48111000 1852.8866 10388.7360 6892.9140 81.6262 -67764.4211 -602.7928 0.0000 0.0000 21910.0067 -27241.0442 309.6214 -49151.0509 -27076.1824 309.4310 -452.1741 -444.5496 312779.3983 -7.4248 -7.1158 PRESSURE: 48111500 -618.898 -24.1822 -119.106 -24.1822 94.7125 -281.383 -119.106 -281.383 53.181 GPRESSURE: 48111500 -465.896 1.21444 -143.076 -136.736 13.7708 -176.694 -131.541 -219.654 89.7241 PRESSAVG: 48111500 -60.9635 -27.7417 -49.3995 -27.7417 37.6823 -28.0301 -49.3995 -28.0301 -28.5382 GPRESSAVG: 48111500 -61.8522 -28.8869 -50.6141 -27.6527 39.0205 -28.9868 -50.7432 -25.6089 -29.4141 TIMING: 48111500 CPU: 62194, 0.00884623/step Wall: 62194, 0.00884623/step, 4.64059 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48111500 1894.4964 10409.7796 6891.6316 87.0774 -67740.1165 -591.0827 0.0000 0.0000 22064.5094 -26983.7048 311.8047 -49048.2142 -26805.0751 310.4931 -157.0014 -120.8004 310819.9029 -17.2731 -17.4153 PRESSURE: 48112000 772.061 137.854 99.5041 137.854 541.997 -399.35 99.5041 -399.35 44.7654 GPRESSURE: 48112000 825.389 5.62679 11.3825 244.277 412.063 -379.755 136.323 -302.424 192.014 PRESSAVG: 48112000 -11.2389 -52.4787 13.5287 -52.4787 -27.0593 -17.8869 13.5287 -17.8869 5.51278 GPRESSAVG: 48112000 -10.3137 -53.0713 15.6706 -50.372 -26 -17.0505 13.1404 -18.7689 6.11931 TIMING: 48112000 CPU: 62198.5, 0.00883544/step Wall: 62198.5, 0.00883544/step, 4.6337 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48112000 1869.9976 10371.8903 6869.0682 77.3198 -68100.3796 -369.8856 0.0000 0.0000 21950.9468 -27331.0425 310.1999 -49281.9893 -27154.8344 310.8299 452.9412 476.4888 310253.1244 -10.9285 -10.0648 PRESSURE: 48112500 -240.841 -117.769 -187.843 -117.769 -137.98 -70.958 -187.843 -70.958 774.372 GPRESSURE: 48112500 -70.1547 15.1852 -45.2057 -47.0503 -170.526 -131.683 -231.13 -10.7855 691.516 PRESSAVG: 48112500 -27.968 -45.9996 -42.8069 -45.9996 25.2947 -45.5452 -42.8069 -45.5452 -0.927171 GPRESSAVG: 48112500 -26.3887 -46.3958 -43.0732 -48.5499 25.9389 -46.2259 -42.3505 -46.9392 -1.81543 TIMING: 48112500 CPU: 62202.9, 0.00884365/step Wall: 62202.9, 0.00884365/step, 4.63678 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48112500 1848.5448 10388.8110 6908.5778 71.6054 -67848.1918 -590.2586 0.0000 0.0000 21837.3065 -27383.6050 308.5940 -49220.9115 -27214.1261 310.4991 131.8504 150.2786 310372.4853 -1.2002 -0.7551 LDB: ============= START OF LOAD BALANCING ============== 62204.8 LDB: ============== END OF LOAD BALANCING =============== 62204.8 LDB: =============== DONE WITH MIGRATION ================ 62204.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62205.2 LDB: Largest compute 2532 load 0.039129 is 13.1% of average load 0.299579 LDB: Average compute 0.011415 is 3.8% of average load 0.299579 LDB: TIME 62205.2 LOAD: AVG 0.299579 MAX 0.320948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62205.2 LOAD: AVG 0.299579 MAX 0.320948 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62205.2 LOAD: AVG 0.299579 MAX 0.317091 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62205.2 LDB: =============== DONE WITH MIGRATION ================ 62205.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48113000 149.117 156.835 -52.6499 156.835 50.4755 -44.394 -52.6499 -44.394 -221.783 GPRESSURE: 48113000 228.069 66.233 -147.831 177.855 86.0762 79.4752 -0.319377 70.9784 -296.149 PRESSAVG: 48113000 -23.3495 -46.1546 -16.431 -46.1546 5.67886 -18.308 -16.431 -18.308 -6.57929 GPRESSAVG: 48113000 -25.2702 -45.8698 -16.0662 -46.2552 5.68278 -17.9597 -16.1351 -18.866 -6.6083 TIMING: 48113000 CPU: 62207.3, 0.00888578/step Wall: 62207.3, 0.00888578/step, 4.65763 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48113000 1865.0665 10510.0468 6884.9988 88.4764 -67607.0589 -821.4244 0.0000 0.0000 21777.6866 -27302.2083 307.7515 -49079.8950 -27135.0370 309.8798 -7.3969 5.9986 310331.9804 -8.0833 -8.7319 PRESSURE: 48113500 37.3257 -148.434 -185.355 -148.434 421.585 -339.74 -185.355 -339.74 -246.811 GPRESSURE: 48113500 -42.1875 -157.101 -173.542 -199.809 559.017 -393.395 -332.961 -169.57 -290.036 PRESSAVG: 48113500 46.3486 -9.4061 -34.1797 -9.4061 -57.1386 -48.8525 -34.1797 -48.8525 -9.45761 GPRESSAVG: 48113500 45.194 -9.01189 -36.2398 -9.99744 -56.8912 -48.7035 -33.3371 -50.9791 -9.05326 TIMING: 48113500 CPU: 62211.7, 0.00885643/step Wall: 62211.7, 0.00885643/step, 4.64101 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48113500 1848.0949 10313.1173 6872.5043 87.9319 -67783.5675 -544.8367 0.0000 0.0000 21956.8853 -27249.8705 310.2838 -49206.7558 -27080.1631 309.3311 70.7001 75.5977 310613.3184 -6.7492 -6.9168 PRESSURE: 48114000 -444.399 140.849 57.5157 140.849 -458.365 366.294 57.5157 366.294 -256.289 GPRESSURE: 48114000 -323.185 -1.53012 46.0983 169.112 -382.923 305.136 121.734 172.893 -454.551 PRESSAVG: 48114000 21.8295 -49.7642 -50.6183 -49.7642 -28.9413 -28.0314 -50.6183 -28.0314 -26.5853 GPRESSAVG: 48114000 21.7336 -51.1452 -52.2756 -50.9639 -27.8689 -27.7929 -52.5489 -28.9404 -26.9422 TIMING: 48114000 CPU: 62216.2, 0.00889764/step Wall: 62216.2, 0.00889764/step, 4.66137 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48114000 1849.9060 10339.6214 6908.8856 78.9250 -67698.6498 -624.2463 0.0000 0.0000 21853.7419 -27291.8163 308.8263 -49145.5582 -27118.8463 309.0629 -386.3513 -386.8863 312201.2050 -11.2324 -11.0258 LDB: ============= START OF LOAD BALANCING ============== 62219 LDB: ============== END OF LOAD BALANCING =============== 62219 LDB: =============== DONE WITH MIGRATION ================ 62219 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62219.4 LDB: Largest compute 280 load 0.038032 is 12.7% of average load 0.298987 LDB: Average compute 0.011312 is 3.8% of average load 0.298987 LDB: TIME 62219.4 LOAD: AVG 0.298987 MAX 0.326314 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62219.4 LOAD: AVG 0.298987 MAX 0.326314 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62219.4 LOAD: AVG 0.298987 MAX 0.315572 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62219.4 LDB: =============== DONE WITH MIGRATION ================ 62219.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48114500 -271.23 -186.8 250.907 -186.8 -410.264 -153.174 250.907 -153.174 -63.0394 GPRESSURE: 48114500 -238.992 -157.04 134.495 -53.4875 -370.493 -27.8676 226.054 -412.746 -86.0685 PRESSAVG: 48114500 -4.38789 -42.8732 -30.8693 -42.8732 51.3858 -46.511 -30.8693 -46.511 13.8356 GPRESSAVG: 48114500 -3.31067 -44.2463 -28.0595 -42.6713 49.4017 -46.6617 -32.2422 -47.1558 15.8854 TIMING: 48114500 CPU: 62220.7, 0.00894461/step Wall: 62220.7, 0.00894461/step, 4.68474 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48114500 1877.2503 10358.2864 6903.5410 79.6497 -67803.7055 -401.6696 0.0000 0.0000 21680.7219 -27305.9258 306.3812 -48986.6477 -27136.6586 308.9461 -248.1775 -231.8510 312194.2031 20.2779 20.6588 WRITING COORDINATES TO DCD FILE AT STEP 48115000 WRITING COORDINATES TO RESTART FILE AT STEP 48115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48115000 468.83 123.033 354.656 123.033 70.5457 254.631 354.656 254.631 334.134 GPRESSURE: 48115000 456.227 126.39 391.302 -54.3083 82.8167 314.662 200.267 -102.86 395.92 PRESSAVG: 48115000 -64.1544 -83.796 50.123 -83.796 23.0496 43.9006 50.123 43.9006 -14.2338 GPRESSAVG: 48115000 -65.6465 -85.2758 49.5842 -82.7963 21.5068 42.5236 48.2942 43.5853 -15.0383 TIMING: 48115000 CPU: 62225.1, 0.00895728/step Wall: 62225.1, 0.00895728/step, 4.69013 hours remaining, 3763.257812 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: 48115000 1827.5392 10255.5792 6862.3941 85.5083 -67846.4927 -535.9118 0.0000 0.0000 21952.8120 -27398.5717 310.2263 -49351.3837 -27236.4878 308.8343 291.1699 311.6545 312332.1955 -18.4462 -19.7260 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48115000 PRESSURE: 48115500 -434.942 266.422 104.449 266.422 210.43 -352.934 104.449 -352.934 210.323 GPRESSURE: 48115500 -286.846 261.174 24.9415 317.487 123.148 -266.643 282.159 -436.704 195.427 PRESSAVG: 48115500 -58.4807 -39.6159 40.883 -39.6159 61.9276 -18.1688 40.883 -18.1688 31.0164 GPRESSAVG: 48115500 -56.5001 -40.4249 41.2985 -43.1975 60.5566 -18.5932 41.221 -17.044 29.0796 TIMING: 48115500 CPU: 62229.6, 0.00890812/step Wall: 62229.6, 0.00890812/step, 4.66315 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48115500 1877.5490 10322.7323 6859.0633 82.0328 -67757.6581 -526.0724 0.0000 0.0000 21888.4887 -27253.8644 309.3173 -49142.3531 -27087.5544 309.0426 -4.7297 10.5764 311819.0986 11.4877 11.0453 LDB: ============= START OF LOAD BALANCING ============== 62233.3 LDB: ============== END OF LOAD BALANCING =============== 62233.3 LDB: =============== DONE WITH MIGRATION ================ 62233.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62233.7 LDB: Largest compute 2532 load 0.040155 is 13.4% of average load 0.300300 LDB: Average compute 0.011352 is 3.8% of average load 0.300300 LDB: TIME 62233.7 LOAD: AVG 0.3003 MAX 0.320436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62233.7 LOAD: AVG 0.3003 MAX 0.320436 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62233.7 LOAD: AVG 0.3003 MAX 0.317928 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62233.7 LDB: =============== DONE WITH MIGRATION ================ 62233.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48116000 524.14 0.723161 423.272 0.723161 70.3682 -16.4077 423.272 -16.4077 -33.0553 GPRESSURE: 48116000 663.676 20.0268 473.003 61.4247 170.073 -117.027 597.617 -185.741 -185.38 PRESSAVG: 48116000 -19.3015 44.7672 92.349 44.7672 33.776 -52.2874 92.349 -52.2874 -12.0771 GPRESSAVG: 48116000 -20.4001 42.9156 92.5405 46.464 34.5325 -53.4993 92.9265 -52.1693 -11.6779 TIMING: 48116000 CPU: 62234, 0.00888104/step Wall: 62234, 0.00888103/step, 4.64774 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48116000 1897.8755 10265.3563 6936.7006 85.8572 -67852.0868 -523.9718 0.0000 0.0000 21926.8359 -27263.4330 309.8592 -49190.2689 -27086.3578 310.1293 187.1510 216.1231 310882.1070 0.7992 0.8182 PRESSURE: 48116500 595.623 -274.402 -135.898 -274.402 264.35 -711.236 -135.898 -711.236 735.145 GPRESSURE: 48116500 671.838 -371.513 -142.563 -326.864 186.442 -526.063 -141.412 -689.401 764.832 PRESSAVG: 48116500 -48.6848 -38.6928 32.911 -38.6928 109.989 39.5095 32.911 39.5095 -1.49701 GPRESSAVG: 48116500 -46.9923 -40.7215 32.355 -40.3559 109.802 39.2039 33.2793 42.336 -3.09906 TIMING: 48116500 CPU: 62238.5, 0.00885961/step Wall: 62238.5, 0.00885961/step, 4.6353 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48116500 1813.0201 10207.3891 6917.5346 86.4627 -67798.4792 -503.2410 0.0000 0.0000 21741.6237 -27535.6899 307.2419 -49277.3136 -27365.6494 309.2209 531.7057 541.0370 310444.8631 19.9358 19.9034 PRESSURE: 48117000 -174.619 -213.827 -170.075 -213.827 -21.6891 -167.899 -170.075 -167.899 657.783 GPRESSURE: 48117000 -256.667 -311.475 -206.34 -317.657 7.45689 -206.66 -30.5454 46.7904 700.182 PRESSAVG: 48117000 -5.42744 12.2147 -14.3476 12.2147 60.4706 23.6599 -14.3476 23.6599 -33.6279 GPRESSAVG: 48117000 -4.90299 14.1839 -13.2087 13.2581 60.235 24.8732 -15.2905 24.4873 -32.3784 TIMING: 48117000 CPU: 62242.9, 0.00891685/step Wall: 62242.9, 0.00891685/step, 4.66401 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48117000 1864.2190 10497.6703 6863.6484 91.5414 -67711.0709 -634.6724 0.0000 0.0000 21968.3873 -27060.2769 310.4464 -49028.6642 -26892.4590 309.5758 153.8248 150.3238 311559.1670 7.1384 7.6512 LDB: ============= START OF LOAD BALANCING ============== 62247.5 LDB: ============== END OF LOAD BALANCING =============== 62247.5 LDB: =============== DONE WITH MIGRATION ================ 62247.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62247.9 LDB: Largest compute 280 load 0.041353 is 13.8% of average load 0.299984 LDB: Average compute 0.011335 is 3.8% of average load 0.299984 LDB: TIME 62247.9 LOAD: AVG 0.299984 MAX 0.33588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62247.9 LOAD: AVG 0.299984 MAX 0.33588 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62247.9 LOAD: AVG 0.299984 MAX 0.317848 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62247.9 LDB: =============== DONE WITH MIGRATION ================ 62247.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48117500 307.15 320.859 273.389 320.859 62.9668 -264.991 273.389 -264.991 336.576 GPRESSURE: 48117500 280.033 327.888 341.389 276.752 14.8507 -185.841 192.236 -253.564 395.856 PRESSAVG: 48117500 -52.3217 -12.089 45.6417 -12.089 72.9159 -4.46811 45.6417 -4.46811 18.7163 GPRESSAVG: 48117500 -51.3001 -12.7684 46.4576 -13.8928 72.5848 -4.01801 43.9043 -6.03075 19.0885 TIMING: 48117500 CPU: 62247.4, 0.00891423/step Wall: 62247.4, 0.00891423/step, 4.6614 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48117500 1876.1206 10275.9632 6896.4954 86.5358 -67840.8941 -497.6329 0.0000 0.0000 21691.4671 -27511.9450 306.5331 -49203.4121 -27337.7411 309.2599 235.5644 230.2467 311919.1276 13.1035 13.4578 PRESSURE: 48118000 -305.922 -236.067 461.92 -236.067 192.076 63.8066 461.92 63.8066 -345.175 GPRESSURE: 48118000 -238.174 -169.793 258.521 -105.139 118.66 43.4509 364.955 318.07 -350.394 PRESSAVG: 48118000 -2.9392 22.8575 32.0625 22.8575 14.3719 33.0902 32.0625 33.0902 -1.98449 GPRESSAVG: 48118000 -3.1613 21.4916 31.5558 23.0805 14.9714 32.8646 30.6833 30.5712 -1.43537 TIMING: 48118000 CPU: 62251.8, 0.00885682/step Wall: 62251.8, 0.00885682/step, 4.63015 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48118000 1826.8732 10341.8637 6878.7178 106.0083 -67635.1105 -742.6147 0.0000 0.0000 21822.8519 -27401.4102 308.3897 -49224.2621 -27228.1792 309.0419 -153.0070 -156.6357 311408.4456 3.1494 3.4583 PRESSURE: 48118500 -316.508 28.5093 291.717 28.5093 -685.126 -191.762 291.717 -191.762 -225.365 GPRESSURE: 48118500 -364.296 -140.354 136.319 92.1168 -477.269 -177.286 353.52 17.9195 -301.537 PRESSAVG: 48118500 -26.1783 20.5177 83.8531 20.5177 33.6621 10.5498 83.8531 10.5498 -9.6476 GPRESSAVG: 48118500 -23.3125 21.5491 83.4338 18.4901 33.5764 10.0338 84.3221 11.1758 -9.483 TIMING: 48118500 CPU: 62256.2, 0.00880582/step Wall: 62256.2, 0.00880582/step, 4.60226 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48118500 1890.2172 10313.0533 6821.6543 70.1041 -67945.0367 -508.0611 0.0000 0.0000 21752.2646 -27605.8043 307.3922 -49358.0690 -27431.9279 308.3084 -408.9996 -381.0340 312030.1886 -0.7213 0.2603 LDB: ============= START OF LOAD BALANCING ============== 62261.7 LDB: ============== END OF LOAD BALANCING =============== 62261.7 LDB: =============== DONE WITH MIGRATION ================ 62261.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62262 LDB: Largest compute 280 load 0.041890 is 14.0% of average load 0.299142 LDB: Average compute 0.011375 is 3.8% of average load 0.299142 LDB: TIME 62262 LOAD: AVG 0.299142 MAX 0.32992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62262 LOAD: AVG 0.299142 MAX 0.32992 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62262 LOAD: AVG 0.299142 MAX 0.316973 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62262.1 LDB: =============== DONE WITH MIGRATION ================ 62262.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48119000 110.208 -61.3953 64.5148 -61.3953 587.922 393.314 64.5148 393.314 367.887 GPRESSURE: 48119000 103.118 -82.748 -83.2136 -84.1496 643.962 270.585 176.459 385.145 405.619 PRESSAVG: 48119000 -47.2464 23.5936 -12.8344 23.5936 12.6998 14.6929 -12.8344 14.6929 30.2231 GPRESSAVG: 48119000 -49.1168 24.1209 -13.4976 26.1519 14.3292 15.5574 -12.1272 14.2871 29.7205 TIMING: 48119000 CPU: 62260.6, 0.00885149/step Wall: 62260.6, 0.00885149/step, 4.6249 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48119000 1815.8764 10295.3313 6837.0125 77.0637 -67790.8314 -527.1596 0.0000 0.0000 21841.2890 -27451.4182 308.6503 -49292.7072 -27280.2113 307.2118 355.3390 384.2330 310458.1769 -1.4411 -1.6890 PRESSURE: 48119500 -785.658 16.731 243.771 16.731 31.181 -172.06 243.771 -172.06 -148.878 GPRESSURE: 48119500 -603.688 -50.9269 -0.61789 112.738 10.457 -222.88 270.064 -368.751 -190.708 PRESSAVG: 48119500 14.9475 16.835 23.8422 16.835 -5.71569 -27.8721 23.8422 -27.8721 -7.70702 GPRESSAVG: 48119500 14.3968 17.058 24.8526 17.5465 -6.16384 -28.1161 23.0585 -28.4922 -8.18105 TIMING: 48119500 CPU: 62265.1, 0.00887663/step Wall: 62265.1, 0.00887663/step, 4.63681 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48119500 1936.4941 10337.1799 6877.2338 87.5557 -67907.7542 -620.3791 0.0000 0.0000 21877.5569 -27412.1129 309.1628 -49289.6698 -27248.2936 308.6450 -301.1182 -261.3129 310947.3297 0.5083 0.0173 WRITING COORDINATES TO DCD FILE AT STEP 48120000 WRITING COORDINATES TO RESTART FILE AT STEP 48120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48120000 -374.356 305.263 -128.52 305.263 -877.179 -13.7845 -128.52 -13.7845 -485.473 GPRESSURE: 48120000 -401.806 73.2483 -129.019 127.985 -716.584 13.5741 -131.36 -46.7143 -547.591 PRESSAVG: 48120000 -42.4389 -34.4604 -37.9229 -34.4604 24.2333 17.4062 -37.9229 17.4062 -0.118581 GPRESSAVG: 48120000 -41.837 -33.3694 -38.8408 -34.2233 25.1604 18.7715 -36.7908 17.8892 -0.305535 TIMING: 48120000 CPU: 62269.5, 0.00893269/step Wall: 62269.5, 0.00893269/step, 4.66485 hours remaining, 3763.257812 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: 48120000 1876.9657 10233.0011 6897.9804 77.5286 -67728.5613 -616.2292 0.0000 0.0000 21789.3556 -27469.9591 307.9164 -49259.3147 -27294.1616 308.7763 -579.0027 -555.3269 311912.3763 -6.1081 -5.6607 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48120000 PRESSURE: 48120500 -398.342 -536.892 -265.908 -536.892 -217.66 -94.6165 -265.908 -94.6165 -536.167 GPRESSURE: 48120500 -440.444 -378.087 -318.805 -505.807 -287.675 -189.013 -72.9347 88.0232 -413.611 PRESSAVG: 48120500 -12.2495 -5.97688 -57.3022 -5.97688 22.654 20.0926 -57.3022 20.0926 42.0602 GPRESSAVG: 48120500 -13.7654 -4.57931 -56.8078 -7.27197 21.5326 17.6956 -59.8928 20.5189 41.3397 TIMING: 48120500 CPU: 62274, 0.0089206/step Wall: 62274, 0.0089206/step, 4.6573 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48120500 1890.9546 10501.9280 6860.4789 76.3492 -67627.0790 -583.3862 0.0000 0.0000 21829.7769 -27050.9776 308.4876 -48880.7545 -26883.9586 310.1026 -384.0562 -380.5765 313327.8676 17.4882 16.3690 LDB: ============= START OF LOAD BALANCING ============== 62276 LDB: ============== END OF LOAD BALANCING =============== 62276 LDB: =============== DONE WITH MIGRATION ================ 62276 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62276.3 LDB: Largest compute 280 load 0.041558 is 13.9% of average load 0.299577 LDB: Average compute 0.011312 is 3.8% of average load 0.299577 LDB: TIME 62276.3 LOAD: AVG 0.299577 MAX 0.331217 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62276.3 LOAD: AVG 0.299577 MAX 0.331217 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62276.3 LOAD: AVG 0.299577 MAX 0.317192 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62276.3 LDB: =============== DONE WITH MIGRATION ================ 62276.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48121000 -84.1111 -148.051 255.499 -148.051 -198.545 400.183 255.499 400.183 -291.775 GPRESSURE: 48121000 -33.1587 -240.877 391.827 -272.243 -53.3712 261.006 218.456 310.636 -462.512 PRESSAVG: 48121000 37.5584 -23.3249 16.1118 -23.3249 22.654 24.0172 16.1118 24.0172 13.5602 GPRESSAVG: 48121000 36.869 -24.0691 15.2986 -20.9848 23.5471 23.0376 16.3087 23.5782 13.0336 TIMING: 48121000 CPU: 62278.5, 0.00890795/step Wall: 62278.5, 0.00890795/step, 4.64945 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48121000 1834.3135 10503.4587 6887.9909 71.3590 -67457.9737 -710.7166 0.0000 0.0000 22060.8072 -26810.7610 311.7524 -48871.5682 -26641.0115 311.4499 -191.4771 -183.0140 312940.3680 24.5909 24.4832 PRESSURE: 48121500 438.605 -68.4279 -617.437 -68.4279 57.4139 311.451 -617.437 311.451 -164.42 GPRESSURE: 48121500 282.251 -114.578 -648.282 -177.575 138.739 186.476 -608.962 227.684 -13.9695 PRESSAVG: 48121500 -46.8433 -13.0989 25.1268 -13.0989 -15.2865 -47.2383 25.1268 -47.2383 -3.60686 GPRESSAVG: 48121500 -49.6617 -13.862 24.011 -12.164 -16.9797 -48.7067 24.3918 -46.7662 -1.72819 TIMING: 48121500 CPU: 62282.9, 0.00886423/step Wall: 62282.9, 0.00886423/step, 4.62541 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48121500 1870.9359 10389.4933 6882.9647 68.5252 -67628.2781 -609.1967 0.0000 0.0000 22090.0971 -26935.4587 312.1663 -49025.5558 -26759.7132 311.5057 110.5331 135.6735 312013.3707 -21.9122 -22.7898 PRESSURE: 48122000 -330.945 24.8439 -260.363 24.8439 442.096 92.0969 -260.363 92.0969 -121.938 GPRESSURE: 48122000 -132.883 269.325 -295.033 51.7463 464.379 47.3167 -81.6217 156.384 -248.803 PRESSAVG: 48122000 -29.6523 0.105613 -54.6014 0.105613 58.5075 19.0259 -54.6014 19.0259 -12.0675 GPRESSAVG: 48122000 -28.7705 1.85409 -55.2171 -0.932992 59.3771 20.0382 -52.9617 18.7626 -11.9132 TIMING: 48122000 CPU: 62287.3, 0.00888481/step Wall: 62287.3, 0.00888481/step, 4.63491 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48122000 1844.9801 10353.3268 6821.1543 85.5240 -67736.1258 -666.2689 0.0000 0.0000 22078.7143 -27218.6953 312.0055 -49297.4095 -27044.6621 311.3086 -3.5956 27.5643 310982.5529 5.5959 6.2312 LDB: ============= START OF LOAD BALANCING ============== 62290.2 LDB: ============== END OF LOAD BALANCING =============== 62290.2 LDB: =============== DONE WITH MIGRATION ================ 62290.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62290.5 LDB: Largest compute 280 load 0.041410 is 13.8% of average load 0.299169 LDB: Average compute 0.011351 is 3.8% of average load 0.299169 LDB: TIME 62290.5 LOAD: AVG 0.299169 MAX 0.33238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62290.5 LOAD: AVG 0.299169 MAX 0.33238 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62290.5 LOAD: AVG 0.299169 MAX 0.316844 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62290.5 LDB: =============== DONE WITH MIGRATION ================ 62290.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48122500 183.231 252.896 238.628 252.896 -216.446 -81.0875 238.628 -81.0875 641.4 GPRESSURE: 48122500 135.276 219.984 287.113 217.385 -180.925 -12.4999 254.922 -90.1364 660.34 PRESSAVG: 48122500 -27.1663 -37.0334 -0.231392 -37.0334 19.8006 -12.2706 -0.231392 -12.2706 -18.2594 GPRESSAVG: 48122500 -26.7472 -38.0072 -0.289684 -36.7282 18.6675 -12.6836 0.147211 -11.2066 -17.3075 TIMING: 48122500 CPU: 62291.8, 0.00889054/step Wall: 62291.8, 0.00889054/step, 4.63666 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48122500 1862.0375 10411.3945 6857.1244 87.7860 -67604.6779 -683.2482 0.0000 0.0000 22055.7394 -27013.8442 311.6808 -49069.5836 -26841.2211 309.7637 202.7286 204.8970 311677.9614 -8.5417 -8.4624 PRESSURE: 48123000 106.777 137.92 -409.239 137.92 -297.869 -55.0902 -409.239 -55.0902 516.897 GPRESSURE: 48123000 170.573 62.2065 -405.767 3.15972 -321.344 -15.819 -567.012 44.6133 459.707 PRESSAVG: 48123000 -11.2645 12.6982 -0.419904 12.6982 -21.8396 30.6984 -0.419904 30.6984 20.1995 GPRESSAVG: 48123000 -12.3197 11.786 -0.00912527 14.9916 -21.6863 30.4537 -0.804868 33.8183 20.563 TIMING: 48123000 CPU: 62296.2, 0.00893204/step Wall: 62296.2, 0.00893204/step, 4.65707 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48123000 1866.1443 10420.5925 6874.2023 71.8931 -67682.5764 -543.3086 0.0000 0.0000 21945.0512 -27048.0017 310.1166 -48993.0529 -26875.9425 311.2733 108.6013 102.9785 312064.6810 -4.3015 -4.4810 PRESSURE: 48123500 -228.45 49.1371 72.1032 49.1371 97.3859 21.7054 72.1032 21.7054 3.17852 GPRESSURE: 48123500 -52.3414 -101.79 179.34 15.4013 -18.4075 111.316 79.9218 15.8717 -45.469 PRESSAVG: 48123500 -26.6535 -34.1463 36.8857 -34.1463 -11.2518 25.1255 36.8857 25.1255 -35.0976 GPRESSAVG: 48123500 -27.9424 -34.1506 34.9408 -34.2961 -12.0717 25.7919 35.5535 23.3154 -33.9518 TIMING: 48123500 CPU: 62300.7, 0.00893924/step Wall: 62300.7, 0.00893924/step, 4.65958 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48123500 1854.0103 10407.8064 6841.9945 78.9853 -67774.9588 -509.3008 0.0000 0.0000 21885.6054 -27215.8577 309.2765 -49101.4631 -27034.3019 310.1685 -42.6286 -38.7393 312034.5277 -24.3343 -24.6553 LDB: ============= START OF LOAD BALANCING ============== 62304.5 LDB: ============== END OF LOAD BALANCING =============== 62304.5 LDB: =============== DONE WITH MIGRATION ================ 62304.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62304.8 LDB: Largest compute 280 load 0.042809 is 14.3% of average load 0.298642 LDB: Average compute 0.011335 is 3.8% of average load 0.298642 LDB: TIME 62304.8 LOAD: AVG 0.298642 MAX 0.326568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62304.8 LOAD: AVG 0.298642 MAX 0.326568 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62304.8 LOAD: AVG 0.298642 MAX 0.316216 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62304.8 LDB: =============== DONE WITH MIGRATION ================ 62304.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48124000 -16.9508 -141.481 -171.821 -141.481 786.304 -297.606 -171.821 -297.606 394.928 GPRESSURE: 48124000 211.514 60.4229 -16.933 -220.808 510.159 -286.802 -293.279 -354.683 395.933 PRESSAVG: 48124000 14.5015 14.0323 26.0166 14.0323 -41.7475 41.0166 26.0166 41.0166 -2.04775 GPRESSAVG: 48124000 15.5858 16.1589 26.8985 15.6973 -40.3325 40.3072 23.3214 39.7168 -2.24105 TIMING: 48124000 CPU: 62305.2, 0.00898113/step Wall: 62305.2, 0.00898113/step, 4.68017 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48124000 1875.7655 10370.4157 6809.1575 81.8333 -67653.9688 -598.1758 0.0000 0.0000 22088.2954 -27026.6774 312.1409 -49114.9727 -26850.0097 311.2196 388.0937 372.5349 311990.2667 -9.7646 -8.9959 PRESSURE: 48124500 198.601 213.859 191.374 213.859 389.082 -4.43194 191.374 -4.43194 400.612 GPRESSURE: 48124500 121.074 115.788 198.224 87.2635 356.781 5.69304 153.503 107.589 581.198 PRESSAVG: 48124500 -6.92114 32.7288 -25.0199 32.7288 16.8629 -49.9697 -25.0199 -49.9697 -15.5384 GPRESSAVG: 48124500 -8.31169 32.8597 -24.366 32.9761 17.1446 -47.7531 -24.1852 -52.3344 -14.9643 TIMING: 48124500 CPU: 62309.7, 0.00892705/step Wall: 62309.7, 0.00892705/step, 4.65075 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48124500 1847.8491 10375.9254 6866.4473 89.9828 -67696.0001 -552.0568 0.0000 0.0000 21925.0206 -27142.8317 309.8335 -49067.8523 -26982.8329 311.4161 329.4319 353.0175 311350.1676 -1.8656 -2.0438 WRITING COORDINATES TO DCD FILE AT STEP 48125000 WRITING COORDINATES TO RESTART FILE AT STEP 48125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48125000 -290.2 -68.1201 210.689 -68.1201 -470.543 -157.907 210.689 -157.907 0.330024 GPRESSURE: 48125000 -221.003 -11.2083 212.944 -144.094 -503.464 -32.7167 15.8521 -80.4766 -33.0355 PRESSAVG: 48125000 -14.5893 47.0954 -43.9031 47.0954 10.9582 -37.6093 -43.9031 -37.6093 40.1707 GPRESSAVG: 48125000 -13.3011 45.565 -44.1812 44.0231 11.8354 -37.4512 -42.7843 -35.4184 41.0887 TIMING: 48125000 CPU: 62314.2, 0.00901598/step Wall: 62314.2, 0.00901598/step, 4.69582 hours remaining, 3763.257812 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: 48125000 1872.1172 10412.4620 6818.3924 81.4562 -67423.7841 -709.6753 0.0000 0.0000 21796.7627 -27152.2689 308.0211 -48949.0316 -26977.9400 311.2431 -253.4709 -252.5009 311998.7345 12.1798 13.2077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48125000 LDB: ============= START OF LOAD BALANCING ============== 62318.8 LDB: ============== END OF LOAD BALANCING =============== 62318.8 LDB: =============== DONE WITH MIGRATION ================ 62318.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62319.2 LDB: Largest compute 280 load 0.043222 is 14.4% of average load 0.299763 LDB: Average compute 0.011382 is 3.8% of average load 0.299763 LDB: TIME 62319.2 LOAD: AVG 0.299763 MAX 0.330091 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62319.2 LOAD: AVG 0.299763 MAX 0.330091 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62319.2 LOAD: AVG 0.299763 MAX 0.317497 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62319.2 LDB: =============== DONE WITH MIGRATION ================ 62319.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48125500 183.67 -383.326 -46.1168 -383.326 210.118 -332.757 -46.1168 -332.757 431.44 GPRESSURE: 48125500 316.169 -301.571 -136.605 -238.862 176.911 -220.061 5.44766 -222.393 406.458 PRESSAVG: 48125500 -37.6927 58.515 -54.8557 58.515 -6.73909 -22.1602 -54.8557 -22.1602 -25.8124 GPRESSAVG: 48125500 -37.7474 58.9723 -56.6127 59.6938 -5.95363 -24.5777 -54.1426 -18.5716 -27.4318 TIMING: 48125500 CPU: 62318.6, 0.00892781/step Wall: 62318.6, 0.00892781/step, 4.64866 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48125500 1848.6305 10354.7519 6871.0186 93.2802 -67506.2749 -653.4363 0.0000 0.0000 22114.1702 -26877.8598 312.5065 -48992.0300 -26700.4987 310.5773 275.0759 299.8457 311823.2290 -23.4147 -23.7109 PRESSURE: 48126000 230.009 -141.443 -395.976 -141.443 285.196 -345.328 -395.976 -345.328 266.582 GPRESSURE: 48126000 95.2699 10.1386 -499.437 -190.521 482.524 -257.036 -329.826 -323.685 215.957 PRESSAVG: 48126000 -59.9482 -8.16701 -6.19443 -8.16701 54.1237 -71.2921 -6.19443 -71.2921 6.67265 GPRESSAVG: 48126000 -59.8757 -10.1636 -6.21843 -5.99454 53.1245 -69.9739 -6.59541 -72.9379 7.46449 TIMING: 48126000 CPU: 62323.1, 0.00891226/step Wall: 62323.1, 0.00891226/step, 4.63932 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48126000 1850.8894 10322.2800 6844.5269 82.2540 -67353.3368 -825.2783 0.0000 0.0000 22035.5645 -27043.1002 311.3957 -49078.6647 -26872.8246 311.5192 260.5955 264.5840 310273.2560 0.2827 0.2378 PRESSURE: 48126500 217.271 -240.639 -99.3551 -240.639 49.1308 -55.0114 -99.3551 -55.0114 -58.6497 GPRESSURE: 48126500 224.818 -92.2236 -6.72788 -49.1852 114.239 -167.672 18.4919 -151.353 -89.9949 PRESSAVG: 48126500 114.059 34.1109 -20.8708 34.1109 -112.383 22.7215 -20.8708 22.7215 8.50379 GPRESSAVG: 48126500 114.39 33.6741 -20.8328 34.7775 -114.298 22.958 -21.2084 23.0869 7.9713 TIMING: 48126500 CPU: 62327.6, 0.00889877/step Wall: 62327.6, 0.00889877/step, 4.63107 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48126500 1861.0063 10313.6093 6829.6819 103.7182 -67661.8402 -645.6630 0.0000 0.0000 22045.0762 -27154.4112 311.5301 -49199.4874 -26986.4557 310.8419 69.2507 83.0205 311095.3908 3.3933 2.6877 LDB: ============= START OF LOAD BALANCING ============== 62333.1 LDB: ============== END OF LOAD BALANCING =============== 62333.1 LDB: =============== DONE WITH MIGRATION ================ 62333.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62333.4 LDB: Largest compute 280 load 0.040989 is 13.7% of average load 0.299913 LDB: Average compute 0.011388 is 3.8% of average load 0.299913 LDB: TIME 62333.4 LOAD: AVG 0.299913 MAX 0.323294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62333.5 LOAD: AVG 0.299913 MAX 0.323294 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62333.5 LOAD: AVG 0.299913 MAX 0.317666 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62333.5 LDB: =============== DONE WITH MIGRATION ================ 62333.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48127000 459.87 -282.917 295.97 -282.917 -408.813 5.70628 295.97 5.70628 14.9704 GPRESSURE: 48127000 535.736 -261.495 278.919 -214.231 -355.419 -89.2695 159.843 -41.7934 -36.0132 PRESSAVG: 48127000 67.8782 12.8234 8.26577 12.8234 -7.70605 68.1627 8.26577 68.1627 -7.05861 GPRESSAVG: 48127000 68.813 15.548 10.2789 9.1102 -7.58476 65.245 10.3855 68.0995 -7.93903 TIMING: 48127000 CPU: 62332.1, 0.00900308/step Wall: 62332.1, 0.00900308/step, 4.6841 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48127000 1833.3404 10286.0488 6934.5033 84.4718 -67514.2180 -804.4494 0.0000 0.0000 21990.1995 -27190.1036 310.7546 -49180.3031 -27029.8271 309.7977 22.0090 48.1011 310325.5298 17.7045 17.7631 PRESSURE: 48127500 126.15 -71.3172 63.3287 -71.3172 -197.401 -213.253 63.3287 -213.253 80.0876 GPRESSURE: 48127500 66.8419 198.569 13.1459 -10.105 -108.456 -311.64 68.2938 -149.031 121.808 PRESSAVG: 48127500 5.91077 31.0112 11.4041 31.0112 -1.03452 -2.50009 11.4041 -2.50009 18.0924 GPRESSAVG: 48127500 4.81144 31.7444 10.5441 32.3935 0.628864 -1.08413 10.6022 -3.67422 18.7426 TIMING: 48127500 CPU: 62336.5, 0.00897701/step Wall: 62336.5, 0.00897701/step, 4.66929 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48127500 1871.4022 10295.4471 6840.4661 78.9498 -67545.7906 -739.0901 0.0000 0.0000 21935.9935 -27262.6220 309.9886 -49198.6155 -27087.6680 309.5949 2.9454 26.7312 311572.8087 7.6562 8.0610 PRESSURE: 48128000 -425.607 307.458 43.9405 307.458 194.286 -53.8339 43.9405 -53.8339 400.833 GPRESSURE: 48128000 -371.427 404.298 -40.7334 219.975 376.118 -99.1344 321.405 210.885 296.375 PRESSAVG: 48128000 -37.54 -27.353 77.1136 -27.353 16.7344 60.1862 77.1136 60.1862 18.0977 GPRESSAVG: 48128000 -36.7301 -26.7023 76.4652 -28.289 17.3182 61.0695 78.5079 59.5614 17.8344 TIMING: 48128000 CPU: 62341, 0.00893934/step Wall: 62341, 0.00893934/step, 4.64846 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48128000 1895.1500 10293.5827 6875.9801 81.3956 -67873.6369 -574.3419 0.0000 0.0000 22077.2600 -27224.6105 311.9849 -49301.8705 -27050.8890 310.4219 56.5038 100.3555 310705.3526 -0.9026 -0.5258 PRESSURE: 48128500 375.009 -35.7815 -90.1802 -35.7815 320.9 531.623 -90.1802 531.623 -489.113 GPRESSURE: 48128500 438.3 93.9183 -114.064 -73.1997 354.978 529.92 -255.486 376.992 -548.87 PRESSAVG: 48128500 -104.011 44.6266 34.2624 44.6266 92.0008 39.1131 34.2624 39.1131 -40.5464 GPRESSAVG: 48128500 -103.581 44.503 36.4515 44.6806 92.5122 38.3728 33.9586 35.4665 -39.7322 TIMING: 48128500 CPU: 62345.5, 0.00893178/step Wall: 62345.5, 0.00893178/step, 4.64329 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48128500 1847.2353 10410.6548 6857.1664 82.5034 -67749.5513 -688.3459 0.0000 0.0000 21939.1068 -27301.2304 310.0326 -49240.3372 -27132.9371 309.9933 68.9321 81.4692 310642.8056 -17.5189 -16.9337 LDB: ============= START OF LOAD BALANCING ============== 62347.4 LDB: ============== END OF LOAD BALANCING =============== 62347.4 LDB: =============== DONE WITH MIGRATION ================ 62347.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62347.8 LDB: Largest compute 280 load 0.038983 is 13.0% of average load 0.299385 LDB: Average compute 0.011361 is 3.8% of average load 0.299385 LDB: TIME 62347.8 LOAD: AVG 0.299385 MAX 0.321782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62347.8 LOAD: AVG 0.299385 MAX 0.321782 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62347.8 LOAD: AVG 0.299385 MAX 0.317331 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62347.8 LDB: =============== DONE WITH MIGRATION ================ 62347.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48129000 451.106 -113.046 -53.8525 -113.046 270.718 257.059 -53.8525 257.059 -593.388 GPRESSURE: 48129000 280.424 -183.115 -103.414 -62.5241 295.036 131.468 -52.069 74.0883 -480.702 PRESSAVG: 48129000 39.6244 -32.4852 58.1922 -32.4852 -22.2768 21.895 58.1922 21.895 2.91487 GPRESSAVG: 48129000 39.7115 -31.2541 57.6318 -32.2705 -23.1278 21.4373 60.0014 23.6324 2.1394 TIMING: 48129000 CPU: 62349.9, 0.0089215/step Wall: 62349.9, 0.0089215/step, 4.6367 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48129000 1866.5087 10449.3767 6945.0257 80.5344 -67966.4923 -489.5156 0.0000 0.0000 21849.5599 -27265.0026 308.7672 -49114.5625 -27087.7314 309.9232 42.8122 31.5858 310914.6745 6.7542 6.2410 PRESSURE: 48129500 -609.434 -102.293 -338.251 -102.293 -817.172 133.953 -338.251 133.953 -579.97 GPRESSURE: 48129500 -697.839 -207.808 -337.115 -236.693 -741.83 -51.6939 -270.312 44.8372 -513.226 PRESSAVG: 48129500 39.4419 -1.1806 12.0337 -1.1806 1.32829 43.7192 12.0337 43.7192 22.2362 GPRESSAVG: 48129500 39.3733 -1.15265 11.4657 -2.60699 0.532388 42.1553 11.275 42.3156 23.7007 TIMING: 48129500 CPU: 62354.4, 0.00896422/step Wall: 62354.4, 0.00896422/step, 4.65766 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48129500 1867.8830 10302.7723 6823.0588 80.7808 -67564.6313 -713.7065 0.0000 0.0000 22056.8146 -27147.0283 311.6960 -49203.8429 -26978.3297 310.0333 -668.8587 -650.9651 310340.4895 21.0021 21.2021 WRITING COORDINATES TO DCD FILE AT STEP 48130000 WRITING COORDINATES TO RESTART FILE AT STEP 48130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48130000 310.876 -455.159 -27.7384 -455.159 -13.6312 -50.7094 -27.7384 -50.7094 686.5 GPRESSURE: 48130000 260.131 -120.061 159.189 -284.75 189.724 -7.55427 -44.6391 -160.781 598.802 PRESSAVG: 48130000 33.7172 -15.2461 76.9223 -15.2461 23.9845 -38.6027 76.9223 -38.6027 -0.307518 GPRESSAVG: 48130000 35.8495 -15.6216 75.9545 -14.4144 24.425 -38.4869 75.7252 -37.5037 0.953014 TIMING: 48130000 CPU: 62358.9, 0.00895374/step Wall: 62358.9, 0.00895374/step, 4.65097 hours remaining, 3763.257812 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: 48130000 1818.2045 10260.5590 6832.2132 84.2876 -67472.9716 -657.2120 0.0000 0.0000 22024.4304 -27110.4890 311.2383 -49134.9194 -26937.5638 309.7307 327.9149 349.5523 311836.9375 19.1314 20.4092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48130000 LDB: ============= START OF LOAD BALANCING ============== 62361.8 LDB: ============== END OF LOAD BALANCING =============== 62361.8 LDB: =============== DONE WITH MIGRATION ================ 62361.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62362.2 LDB: Largest compute 120 load 0.038729 is 12.9% of average load 0.299432 LDB: Average compute 0.011335 is 3.8% of average load 0.299432 LDB: TIME 62362.2 LOAD: AVG 0.299432 MAX 0.323555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62362.2 LOAD: AVG 0.299432 MAX 0.323555 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62362.2 LOAD: AVG 0.299432 MAX 0.316598 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62362.2 LDB: =============== DONE WITH MIGRATION ================ 62362.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48130500 194.675 -85.1907 -76.4197 -85.1907 -33.5546 -235.95 -76.4197 -235.95 -382.945 GPRESSURE: 48130500 199.317 -157.366 -105.911 -156.794 -83.641 -169.678 11.1701 -266.483 -304.593 PRESSAVG: 48130500 -12.9367 6.74693 -3.32561 6.74693 5.04096 -34.8597 -3.32561 -34.8597 -8.12484 GPRESSAVG: 48130500 -11.3212 5.74272 -2.5838 4.02689 3.54719 -34.7393 -2.80072 -34.1855 -8.06532 TIMING: 48130500 CPU: 62363.4, 0.00901905/step Wall: 62363.4, 0.00901905/step, 4.68364 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48130500 1867.4447 10308.7598 6871.1927 80.1180 -67631.2620 -588.3348 0.0000 0.0000 22135.7971 -26956.2845 312.8121 -49092.0816 -26783.1105 310.5637 -73.9415 -62.9723 311059.5742 -5.3402 -5.2798 PRESSURE: 48131000 -395.093 255.301 -232.757 255.301 283.908 -523.413 -232.757 -523.413 -246.981 GPRESSURE: 48131000 -199.053 75.0192 -422.668 219.039 122.699 -531.039 -2.00066 -443.337 -254.713 PRESSAVG: 48131000 -7.29144 51.0359 -34.8713 51.0359 -1.28474 30.3977 -34.8713 30.3977 -12.1098 GPRESSAVG: 48131000 -9.35515 50.331 -35.1918 51.5825 -0.565701 30.0458 -35.2038 29.1435 -12.8346 TIMING: 48131000 CPU: 62367.9, 0.00895927/step Wall: 62367.9, 0.00895927/step, 4.65135 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48131000 1904.8290 10417.9741 6837.2807 86.5487 -67608.8952 -619.6524 0.0000 0.0000 21979.1793 -27002.7359 310.5989 -48981.9152 -26833.8781 311.8145 -119.3884 -110.3557 311605.0203 -6.8953 -7.5851 PRESSURE: 48131500 448.26 -570.343 -96.6474 -570.343 524.763 78.2861 -96.6474 78.2861 -616.633 GPRESSURE: 48131500 510.076 -521.516 -216.671 -435.719 447.048 188.332 -26.1948 -18.091 -581.42 PRESSAVG: 48131500 -65.9003 -32.7134 -20.7624 -32.7134 29.8619 32.1173 -20.7624 32.1173 -10.8322 GPRESSAVG: 48131500 -65.2978 -31.5808 -20.2813 -32.0813 30.1819 32.186 -22.081 29.9706 -9.8068 TIMING: 48131500 CPU: 62372.4, 0.00896817/step Wall: 62372.4, 0.00896817/step, 4.65473 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48131500 1894.7074 10337.4730 6829.2364 85.4514 -67510.2252 -865.8950 0.0000 0.0000 22036.8752 -27192.3768 311.4142 -49229.2520 -27017.0716 310.6754 118.7964 125.2348 310599.6360 -15.6235 -14.9743 LDB: ============= START OF LOAD BALANCING ============== 62376.1 LDB: ============== END OF LOAD BALANCING =============== 62376.1 LDB: =============== DONE WITH MIGRATION ================ 62376.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62376.5 LDB: Largest compute 280 load 0.044109 is 14.7% of average load 0.300115 LDB: Average compute 0.011398 is 3.8% of average load 0.300115 LDB: TIME 62376.5 LOAD: AVG 0.300115 MAX 0.325295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62376.5 LOAD: AVG 0.300115 MAX 0.325295 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62376.5 LOAD: AVG 0.300115 MAX 0.317864 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62376.5 LDB: =============== DONE WITH MIGRATION ================ 62376.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48132000 74.4821 349.403 1.99667 349.403 -518.462 69.3262 1.99667 69.3262 749.836 GPRESSURE: 48132000 66.1744 356.914 109.98 213.259 -378.884 35.9963 155.804 69.16 676.637 PRESSAVG: 48132000 -68.254 -15.6728 -22.0556 -15.6728 50.0543 -5.13824 -22.0556 -5.13824 3.57774 GPRESSAVG: 48132000 -65.9064 -15.2771 -24.2127 -15.3755 51.9708 -6.55072 -20.5444 -5.97973 3.46417 TIMING: 48132000 CPU: 62376.8, 0.00895629/step Wall: 62376.8, 0.00895628/step, 4.64732 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48132000 1863.6710 10396.4873 6819.2726 86.2984 -67953.4478 -441.6846 0.0000 0.0000 22096.4906 -27132.9126 312.2567 -49229.4032 -26959.0309 310.4821 101.9520 121.3091 310237.7508 -4.8740 -3.4905 PRESSURE: 48132500 -36.1685 -70.2091 146.223 -70.2091 -110.072 31.2699 146.223 31.2699 -746.434 GPRESSURE: 48132500 -40.3626 -114.99 113.254 -39.068 -91.9771 127.313 219.903 67.9524 -795.089 PRESSAVG: 48132500 -35.4926 20.2813 -11.914 20.2813 4.77175 -4.68095 -11.914 -4.68095 12.6256 GPRESSAVG: 48132500 -37.5728 21.202 -10.3772 21.9157 3.73141 -6.39544 -12.1236 -3.96505 15.406 TIMING: 48132500 CPU: 62381.3, 0.00899041/step Wall: 62381.3, 0.00899041/step, 4.66378 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48132500 1905.6877 10382.6519 6804.0811 91.0478 -67911.6487 -757.7714 0.0000 0.0000 21874.1350 -27611.8165 309.1144 -49485.9516 -27435.0079 309.7619 -297.5582 -309.1428 309752.1535 -6.0318 -6.1451 PRESSURE: 48133000 -501.628 -187.625 15.5213 -187.625 -157.522 217.977 15.5213 217.977 72.0922 GPRESSURE: 48133000 -469.369 -240.423 -53.2256 -250.013 -164.051 150.213 -74.5613 27.0012 138.552 PRESSAVG: 48133000 7.97856 14.3124 -30.8743 14.3124 -65.4087 2.17602 -30.8743 2.17602 6.59331 GPRESSAVG: 48133000 7.1514 11.7579 -30.871 14.2736 -66.0907 3.207 -29.384 1.11064 5.95737 TIMING: 48133000 CPU: 62385.8, 0.0090014/step Wall: 62385.8, 0.0090014/step, 4.66823 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48133000 1887.8167 10293.3330 6846.3805 79.7121 -67841.4435 -652.4062 0.0000 0.0000 21862.0768 -27524.5308 308.9440 -49386.6076 -27348.3090 309.0649 -195.6858 -164.9559 310834.1978 -16.9456 -17.6606 LDB: ============= START OF LOAD BALANCING ============== 62390.5 LDB: ============== END OF LOAD BALANCING =============== 62390.5 LDB: =============== DONE WITH MIGRATION ================ 62390.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62390.8 LDB: Largest compute 280 load 0.039970 is 13.3% of average load 0.300568 LDB: Average compute 0.011390 is 3.8% of average load 0.300568 LDB: TIME 62390.9 LOAD: AVG 0.300568 MAX 0.325158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62390.9 LOAD: AVG 0.300568 MAX 0.325158 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62390.9 LOAD: AVG 0.300568 MAX 0.318164 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62390.9 LDB: =============== DONE WITH MIGRATION ================ 62390.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48133500 787.238 -73.3552 -26.3819 -73.3552 -246.3 90.884 -26.3819 90.884 -281.951 GPRESSURE: 48133500 657.918 -186.275 -2.37181 -143.872 -210.95 -27.5999 16.8508 -4.0081 -199.639 PRESSAVG: 48133500 -24.3925 -66.1728 -47.2473 -66.1728 38.3028 8.46323 -47.2473 8.46323 9.92099 GPRESSAVG: 48133500 -25.2494 -66.0045 -47.5587 -67.6433 37.7632 7.30102 -50.0102 8.40746 7.87497 TIMING: 48133500 CPU: 62390.4, 0.00901864/step Wall: 62390.4, 0.00901864/step, 4.67591 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48133500 1870.9136 10417.5059 6832.5598 86.2779 -67843.3343 -590.7424 0.0000 0.0000 22090.6073 -27136.2122 312.1735 -49226.8194 -26965.3395 309.1857 86.3290 82.4428 309831.2660 7.9438 6.7963 PRESSURE: 48134000 47.2832 -110.044 -626.107 -110.044 -77.28 -98.618 -626.107 -98.618 165.216 GPRESSURE: 48134000 106.827 61.859 -576.281 20.8266 -89.6707 -20.9396 -366.018 -271.93 193.413 PRESSAVG: 48134000 47.8707 -11.2003 -16.2512 -11.2003 -74.1408 -17.5584 -16.2512 -17.5584 41.3079 GPRESSAVG: 48134000 48.1969 -9.32582 -16.5302 -12.6817 -74.2771 -19.5236 -17.3431 -16.91 39.6994 TIMING: 48134000 CPU: 62394.8, 0.00895194/step Wall: 62394.8, 0.00895194/step, 4.64009 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48134000 1871.8232 10466.2434 6925.7946 77.8164 -67653.6694 -663.2712 0.0000 0.0000 21983.4626 -26991.8004 310.6594 -48975.2630 -26818.7472 310.9893 45.0730 70.1898 310033.4081 5.0126 4.5397 PRESSURE: 48134500 371.108 80.0825 194.912 80.0825 1.01793 18.278 194.912 18.278 -397.641 GPRESSURE: 48134500 377.955 257.343 132.874 111.702 -81.8821 59.893 166.407 -379.385 -260.685 PRESSAVG: 48134500 39.4466 -30.0343 -21.4534 -30.0343 -15.6858 46.7596 -21.4534 46.7596 5.64569 GPRESSAVG: 48134500 40.877 -30.6158 -24.0662 -30.8528 -17.1036 46.4606 -21.7894 47.2894 7.44126 TIMING: 48134500 CPU: 62399.4, 0.00908144/step Wall: 62399.4, 0.00908143/step, 4.70595 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48134500 1885.1737 10430.5915 6834.0856 81.3605 -67712.5065 -668.8520 0.0000 0.0000 22116.6868 -27033.4604 312.5421 -49150.1472 -26850.8531 311.4224 -8.5050 11.7960 311238.0849 9.8022 10.4049 LDB: ============= START OF LOAD BALANCING ============== 62404.9 LDB: ============== END OF LOAD BALANCING =============== 62404.9 LDB: =============== DONE WITH MIGRATION ================ 62404.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62405.3 LDB: Largest compute 280 load 0.041405 is 13.8% of average load 0.301110 LDB: Average compute 0.011396 is 3.8% of average load 0.301110 LDB: TIME 62405.3 LOAD: AVG 0.30111 MAX 0.325414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62405.3 LOAD: AVG 0.30111 MAX 0.325414 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62405.3 LOAD: AVG 0.30111 MAX 0.317864 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62405.3 LDB: =============== DONE WITH MIGRATION ================ 62405.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48135000 WRITING COORDINATES TO RESTART FILE AT STEP 48135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48135000 -398.975 -10.8414 -196.028 -10.8414 -620.781 237.899 -196.028 237.899 65.2234 GPRESSURE: 48135000 -281.642 -51.9793 -191.557 11.398 -740.866 159.117 -230.258 229.944 111.353 PRESSAVG: 48135000 -19.4863 -8.86385 -5.48532 -8.86385 52.6118 -8.56901 -5.48532 -8.56901 13.683 GPRESSAVG: 48135000 -22.6473 -5.64555 -5.82899 -8.08675 53.6401 -9.98919 -3.94955 -6.62273 14.0542 TIMING: 48135000 CPU: 62403.9, 0.00903267/step Wall: 62403.9, 0.00903268/step, 4.67943 hours remaining, 3763.257812 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: 48135000 1874.1969 10464.1233 6885.5775 75.9160 -67803.7442 -693.7016 0.0000 0.0000 21884.3666 -27313.2656 309.2590 -49197.6322 -27151.1887 310.7584 -318.1774 -303.7181 310211.2436 15.6029 15.0157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48135000 PRESSURE: 48135500 454.328 39.224 169.77 39.224 334.393 216.244 169.77 216.244 -1382.22 GPRESSURE: 48135500 272.105 -8.95186 83.0321 -96.2596 206.299 144.76 140.615 -17.2875 -1099.01 PRESSAVG: 48135500 -14.6512 36.1108 -2.91101 36.1108 45.8686 84.4808 -2.91101 84.4808 4.95645 GPRESSAVG: 48135500 -12.5365 33.9326 -1.50484 34.292 45.0112 85.1636 -2.41695 84.9274 3.94954 TIMING: 48135500 CPU: 62408.4, 0.0089751/step Wall: 62408.4, 0.0089751/step, 4.64835 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48135500 1866.7734 10459.7249 6917.6339 90.9979 -67382.6501 -908.6458 0.0000 0.0000 22046.3617 -26909.8040 311.5483 -48956.1657 -26723.8677 311.1821 -197.8342 -206.8702 311174.1506 12.0580 12.1414 PRESSURE: 48136000 -35.3904 34.1952 66.5035 34.1952 376.684 110.751 66.5035 110.751 -91.829 GPRESSURE: 48136000 -6.77751 -81.7794 235.307 73.5673 402.35 141.68 -107.861 137.428 -120.593 PRESSAVG: 48136000 -92.2165 26.7764 -55.3221 26.7764 63.7681 -18.4604 -55.3221 -18.4604 -22.222 GPRESSAVG: 48136000 -90.9212 26.9749 -57.4564 28.2038 64.2575 -17.4879 -55.5099 -19.2613 -26.1083 TIMING: 48136000 CPU: 62412.9, 0.00898772/step Wall: 62412.9, 0.00898772/step, 4.65364 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48136000 1813.1047 10350.3488 6891.3298 93.6471 -67511.1676 -734.8709 0.0000 0.0000 21957.8055 -27139.8025 310.2968 -49097.6080 -26972.4440 311.4882 83.1549 91.6597 311362.3673 -16.8901 -17.5907 PRESSURE: 48136500 215.097 -10.4599 199.982 -10.4599 -98.9455 100.946 199.982 100.946 -96.7735 GPRESSURE: 48136500 172.942 30.8752 205.616 -70.4785 7.86998 -95.5744 3.68014 179.514 -120.576 PRESSAVG: 48136500 -39.3918 21.9909 11.5825 21.9909 50.4121 23.4499 11.5825 23.4499 31.6086 GPRESSAVG: 48136500 -39.2724 22.392 11.2218 23.1644 50.6195 21.5927 10.5352 26.5337 33.0145 TIMING: 48136500 CPU: 62417.3, 0.00890947/step Wall: 62417.3, 0.00890947/step, 4.61189 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48136500 1840.3572 10316.4837 6877.3244 70.7401 -67371.3118 -760.8901 0.0000 0.0000 21963.2938 -27064.0027 310.3744 -49027.2965 -26888.7859 311.2749 6.4593 20.0787 311594.6291 14.2096 14.7872 LDB: ============= START OF LOAD BALANCING ============== 62419.3 LDB: ============== END OF LOAD BALANCING =============== 62419.3 LDB: =============== DONE WITH MIGRATION ================ 62419.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62419.6 LDB: Largest compute 280 load 0.044918 is 15.0% of average load 0.298878 LDB: Average compute 0.011332 is 3.8% of average load 0.298878 LDB: TIME 62419.6 LOAD: AVG 0.298878 MAX 0.326768 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62419.6 LOAD: AVG 0.298878 MAX 0.326768 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62419.6 LOAD: AVG 0.298878 MAX 0.316096 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62419.6 LDB: =============== DONE WITH MIGRATION ================ 62419.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48137000 -706.133 99.098 -88.432 99.098 -332.755 -148.041 -88.432 -148.041 200.047 GPRESSURE: 48137000 -651.56 -24.9012 -125.407 108.917 -232.013 -31.8881 -299.862 -179.766 78.0233 PRESSAVG: 48137000 -84.4973 8.79574 21.7752 8.79574 38.9453 -16.8763 21.7752 -16.8763 -3.40474 GPRESSAVG: 48137000 -86.1444 7.29133 23.0921 9.35232 39.8348 -15.9732 19.8598 -19.3885 -1.8428 TIMING: 48137000 CPU: 62421.8, 0.00892306/step Wall: 62421.8, 0.00892306/step, 4.61768 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48137000 1869.9594 10437.4034 6909.5106 95.3763 -67551.5983 -599.3432 0.0000 0.0000 21872.9278 -26965.7639 309.0974 -48838.6917 -26793.4941 311.0652 -279.6139 -268.5164 312257.8459 -16.3189 -16.0508 PRESSURE: 48137500 -128.125 470.985 31.9319 470.985 -80.9481 352.214 31.9319 352.214 -897.792 GPRESSURE: 48137500 43.7738 350.521 91.917 440.254 -188.48 -0.254933 140.811 319.004 -881.383 PRESSAVG: 48137500 23.9727 -6.28685 83.667 -6.28685 41.3579 0.152336 83.667 0.152336 -0.450929 GPRESSAVG: 48137500 23.5138 -5.5 86.1834 -7.3516 40.1369 0.939441 85.4157 1.23438 -1.61622 TIMING: 48137500 CPU: 62426.2, 0.00892751/step Wall: 62426.2, 0.00892751/step, 4.61874 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48137500 1860.4236 10422.6043 6878.0273 80.2679 -67775.9195 -712.4450 0.0000 0.0000 22182.9777 -27064.0637 313.4789 -49247.0415 -26883.3709 311.3090 -368.9548 -342.0297 310602.2324 21.6266 20.6781 PRESSURE: 48138000 245.733 162.986 -20.1862 162.986 -65.7421 153.026 -20.1862 153.026 73.7613 GPRESSURE: 48138000 338.747 175.031 10.7721 44.9819 -92.77 -20.3906 -89.2201 141.461 123.885 PRESSAVG: 48138000 -11.4765 -24.4421 64.939 -24.4421 21.3107 27.5303 64.939 27.5303 24.0409 GPRESSAVG: 48138000 -12.311 -23.0861 62.9577 -24.9691 20.6814 27.3189 66.0755 28.5812 21.2517 TIMING: 48138000 CPU: 62430.7, 0.00886604/step Wall: 62430.7, 0.00886605/step, 4.58572 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48138000 1815.5826 10307.3705 6895.2654 88.1000 -67499.4428 -698.0998 0.0000 0.0000 21852.1310 -27239.0930 308.8035 -49091.2240 -27070.0038 310.6593 84.5841 123.2875 312352.8174 11.2917 9.8740 LDB: ============= START OF LOAD BALANCING ============== 62433.5 LDB: ============== END OF LOAD BALANCING =============== 62433.5 LDB: =============== DONE WITH MIGRATION ================ 62433.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62433.9 LDB: Largest compute 280 load 0.045361 is 15.2% of average load 0.298770 LDB: Average compute 0.011348 is 3.8% of average load 0.298770 LDB: TIME 62433.9 LOAD: AVG 0.29877 MAX 0.327646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62433.9 LOAD: AVG 0.29877 MAX 0.327646 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62433.9 LOAD: AVG 0.29877 MAX 0.316279 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62433.9 LDB: =============== DONE WITH MIGRATION ================ 62433.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48138500 -230.256 33.0322 165.121 33.0322 -70.3225 88.1055 165.121 88.1055 -273.457 GPRESSURE: 48138500 -305.64 65.5342 164.185 43.4002 -153.791 -25.3154 227.771 120.692 -153.495 PRESSAVG: 48138500 -21.7661 -49.6569 -8.81206 -49.6569 46.9428 77.3893 -8.81206 77.3893 -39.2397 GPRESSAVG: 48138500 -22.1121 -49.3473 -8.61066 -49.1822 46.318 76.9805 -6.61671 76.9753 -39.4807 TIMING: 48138500 CPU: 62435.1, 0.00892566/step Wall: 62435.1, 0.00892566/step, 4.61531 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48138500 1812.8646 10234.3603 6849.2352 75.2616 -67789.3863 -522.7848 0.0000 0.0000 22054.3331 -27286.1163 311.6609 -49340.4494 -27112.8797 309.6543 -191.3452 -204.3088 312321.5781 -4.6877 -5.0916 PRESSURE: 48139000 430.439 113.255 576.855 113.255 -130.787 93.7108 576.855 93.7108 22.1432 GPRESSURE: 48139000 549.947 12.0701 477.168 159.87 -166.67 214.302 590.164 -36.5327 15.6064 PRESSAVG: 48139000 12.484 -20.6976 1.21804 -20.6976 -31.5554 73.9375 1.21804 73.9375 27.2738 GPRESSAVG: 48139000 14.6418 -18.9626 2.29866 -19.5295 -29.7972 75.7892 0.955439 73.822 26.7344 TIMING: 48139000 CPU: 62439.6, 0.00886101/step Wall: 62439.6, 0.00886101/step, 4.58065 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48139000 1884.1981 10376.9392 6910.9359 86.6695 -67826.3120 -539.0296 0.0000 0.0000 22051.4349 -27055.1639 311.6200 -49106.5988 -26882.1066 310.6287 107.2651 132.9612 311259.1825 2.7341 3.8597 PRESSURE: 48139500 272.59 -234.365 -171.969 -234.365 -211.73 152.139 -171.969 152.139 -64.3841 GPRESSURE: 48139500 264.769 -117.572 14.0621 -283.924 -130.091 141.974 -250.643 173.309 -77.8575 PRESSAVG: 48139500 24.079 -21.0878 -38.2563 -21.0878 52.728 53.2425 -38.2563 53.2425 -8.43596 GPRESSAVG: 48139500 22.7871 -20.1072 -39.666 -21.2728 53.2288 52.9295 -40.8375 52.8326 -8.27906 TIMING: 48139500 CPU: 62444, 0.00884293/step Wall: 62444, 0.00884292/step, 4.57007 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48139500 1922.6407 10413.0835 6887.2149 88.0833 -67541.8623 -687.2207 0.0000 0.0000 21843.0783 -27074.9822 308.6756 -48918.0606 -26898.9123 311.6959 -1.1750 18.9400 310438.5001 22.7903 22.5790 LDB: ============= START OF LOAD BALANCING ============== 62447.7 LDB: ============== END OF LOAD BALANCING =============== 62447.7 LDB: =============== DONE WITH MIGRATION ================ 62447.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62448.1 LDB: Largest compute 280 load 0.043440 is 14.5% of average load 0.299549 LDB: Average compute 0.011376 is 3.8% of average load 0.299549 LDB: TIME 62448.1 LOAD: AVG 0.299549 MAX 0.324315 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62448.1 LOAD: AVG 0.299549 MAX 0.324315 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62448.1 LOAD: AVG 0.299549 MAX 0.316928 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62448.1 LDB: =============== DONE WITH MIGRATION ================ 62448.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48140000 WRITING COORDINATES TO RESTART FILE AT STEP 48140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48140000 200.44 -333.639 251.237 -333.639 112.755 377.174 251.237 377.174 83.6961 GPRESSURE: 48140000 173.072 -290.41 234.644 -91.7986 21.0167 376.307 201.994 453.391 199.093 PRESSAVG: 48140000 -27.0831 21.3381 37.0115 21.3381 -6.8798 96.0737 37.0115 96.0737 -11.2596 GPRESSAVG: 48140000 -27.8136 19.5079 37.1589 20.0705 -4.72049 95.6513 38.6146 96.4346 -10.6445 TIMING: 48140000 CPU: 62448.5, 0.00894808/step Wall: 62448.5, 0.00894808/step, 4.62317 hours remaining, 3763.257812 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: 48140000 1869.4819 10398.2990 6870.6774 86.1306 -67614.6770 -668.1267 0.0000 0.0000 21951.5804 -27106.6345 310.2089 -49058.2148 -26930.5323 311.8639 132.2971 131.0606 310820.1957 -15.0742 -14.3929 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48140000 PRESSURE: 48140500 -827.086 -132.052 -163.461 -132.052 141.832 500.715 -163.461 500.715 -291.486 GPRESSURE: 48140500 -755.217 -58.0466 -70.0335 -135.9 -33.703 279.119 -107.243 401.459 -121.584 PRESSAVG: 48140500 8.52629 -0.850558 -37.5655 -0.850558 23.2716 57.0737 -37.5655 57.0737 26.3801 GPRESSAVG: 48140500 8.82579 0.176328 -37.0471 -2.80205 23.4922 57.47 -39.8836 53.9291 27.2233 TIMING: 48140500 CPU: 62452.9, 0.00882903/step Wall: 62452.9, 0.00882903/step, 4.56044 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48140500 1891.9764 10378.4233 6862.1695 80.0662 -67530.2928 -833.2720 0.0000 0.0000 22052.1785 -27098.7510 311.6305 -49150.9295 -26925.3014 311.7420 -325.5801 -303.5013 312177.0305 19.3927 19.8471 PRESSURE: 48141000 -546.548 -300.787 -19.0297 -300.787 195.651 4.58709 -19.0297 4.58709 418.965 GPRESSURE: 48141000 -344.528 -140.453 -89.5273 -419.293 23.5688 9.73793 -122.292 4.15521 397.857 PRESSAVG: 48141000 4.57214 -55.8738 -16.71 -55.8738 -54.0726 1.63603 -16.71 1.63603 -36.993 GPRESSAVG: 48141000 5.30455 -56.6064 -16.9115 -54.4656 -55.3759 0.941072 -17.0759 0.676705 -37.0919 TIMING: 48141000 CPU: 62457.3, 0.00886968/step Wall: 62457.3, 0.00886968/step, 4.58021 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48141000 1925.6033 10474.0532 6881.3324 82.0963 -67873.8565 -501.4309 0.0000 0.0000 21783.1687 -27229.0335 307.8290 -49012.2022 -27067.2512 310.4722 22.6895 25.6328 311731.9391 -28.8311 -29.0544 LDB: ============= START OF LOAD BALANCING ============== 62461.9 LDB: ============== END OF LOAD BALANCING =============== 62461.9 LDB: =============== DONE WITH MIGRATION ================ 62461.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62462.3 LDB: Largest compute 280 load 0.042345 is 14.1% of average load 0.299928 LDB: Average compute 0.011361 is 3.8% of average load 0.299928 LDB: TIME 62462.3 LOAD: AVG 0.299928 MAX 0.322584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62462.3 LOAD: AVG 0.299928 MAX 0.322584 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62462.3 LOAD: AVG 0.299928 MAX 0.317814 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62462.3 LDB: =============== DONE WITH MIGRATION ================ 62462.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48141500 -237.399 -165.59 149.604 -165.59 -482.759 -145.108 149.604 -145.108 15.2272 GPRESSURE: 48141500 -151.734 -224.897 454.638 -117.577 -437.16 -100.149 119.73 53.5971 -55.3143 PRESSAVG: 48141500 0.258668 -55.2925 -84.7381 -55.2925 -6.20236 -16.244 -84.7381 -16.244 -22.0881 GPRESSAVG: 48141500 -0.632038 -56.3497 -84.5988 -55.8435 -7.07859 -16.4969 -84.0671 -12.5862 -21.7697 TIMING: 48141500 CPU: 62461.7, 0.00885207/step Wall: 62461.7, 0.00885207/step, 4.56988 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48141500 1885.6850 10326.6245 6862.3608 78.7034 -67673.4984 -657.3247 0.0000 0.0000 21963.0718 -27214.3776 310.3713 -49177.4495 -27040.0268 310.3389 -234.9769 -214.7360 310990.5654 -9.3439 -9.8268 PRESSURE: 48142000 -235.947 -229.958 -111.627 -229.958 -78.2011 47.0896 -111.627 47.0896 193.8 GPRESSURE: 48142000 -205.776 -122.132 -114.649 -179.052 -51.9585 -28.1571 -8.2137 1.00175 206.012 PRESSAVG: 48142000 52.1091 8.77394 -32.4408 8.77394 -29.3054 57.9143 -32.4408 57.9143 8.06549 GPRESSAVG: 48142000 50.0134 8.60845 -31.3991 9.0164 -30.3831 55.9835 -35.4406 56.6844 7.96316 TIMING: 48142000 CPU: 62466.2, 0.00885615/step Wall: 62466.2, 0.00885615/step, 4.57076 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48142000 1929.1784 10359.1009 6881.5952 89.4527 -67941.0515 -694.6400 0.0000 0.0000 21875.1480 -27501.2163 309.1288 -49376.3643 -27336.6858 310.0055 -40.1160 -17.2408 309973.4063 10.2897 9.1978 PRESSURE: 48142500 -312.695 539.808 212.612 539.808 -376.575 -156.408 212.612 -156.408 349.266 GPRESSURE: 48142500 -240.984 659.156 21.2987 612.021 -277.567 -218.831 165.768 -152.063 234.208 PRESSAVG: 48142500 15.4065 39.8209 16.9317 39.8209 -14.3267 24.2842 16.9317 24.2842 5.40829 GPRESSAVG: 48142500 13.4083 40.6182 16.1128 41.6304 -12.1006 24.173 19.1717 24.7944 4.63057 TIMING: 48142500 CPU: 62470.6, 0.00890268/step Wall: 62470.6, 0.00890268/step, 4.59354 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48142500 1901.3159 10329.5317 6847.6240 89.2461 -67838.8486 -648.8031 0.0000 0.0000 21904.8361 -27415.0979 309.5483 -49319.9340 -27244.4804 310.6604 -113.3347 -94.7813 311236.1230 2.1627 1.9794 LDB: ============= START OF LOAD BALANCING ============== 62476.1 LDB: ============== END OF LOAD BALANCING =============== 62476.1 LDB: =============== DONE WITH MIGRATION ================ 62476.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62476.5 LDB: Largest compute 280 load 0.044568 is 14.9% of average load 0.299462 LDB: Average compute 0.011355 is 3.8% of average load 0.299462 LDB: TIME 62476.5 LOAD: AVG 0.299462 MAX 0.321558 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62476.5 LOAD: AVG 0.299462 MAX 0.321558 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62476.5 LOAD: AVG 0.299462 MAX 0.317163 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62476.5 LDB: =============== DONE WITH MIGRATION ================ 62476.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48143000 57.0799 -38.6064 -245.642 -38.6064 197.617 205.662 -245.642 205.662 579.251 GPRESSURE: 48143000 268.412 -70.7946 -91.2202 76.9264 274.086 200.167 -390.634 -221.339 415.513 PRESSAVG: 48143000 30.8201 32.186 -11.6004 32.186 -42.9812 -1.89508 -11.6004 -1.89508 -31.9013 GPRESSAVG: 48143000 32.9493 31.8604 -11.2808 32.2179 -45.6325 -1.33497 -13.3102 -3.66876 -30.8121 TIMING: 48143000 CPU: 62475.1, 0.00887568/step Wall: 62475.1, 0.00887568/step, 4.57837 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48143000 1840.5304 10377.8545 6823.4313 90.0873 -67841.0097 -623.6877 0.0000 0.0000 21897.5233 -27435.2705 309.4450 -49332.7938 -27264.2906 308.9200 277.9826 319.3367 311965.4702 -14.6874 -14.4984 PRESSURE: 48143500 -205.839 -20.5802 -56.4937 -20.5802 -212.51 247.325 -56.4937 247.325 -119.219 GPRESSURE: 48143500 -181.188 53.1534 -83.3358 -179.655 -235.903 227.62 85.7636 356.624 -102.097 PRESSAVG: 48143500 62.6607 -66.7744 -48.0607 -66.7744 -75.99 71.3391 -48.0607 71.3391 2.33078 GPRESSAVG: 48143500 62.5584 -64.3402 -49.5591 -66.0592 -76.5665 71.6932 -45.3504 74.5094 3.55205 TIMING: 48143500 CPU: 62479.5, 0.00886975/step Wall: 62479.5, 0.00886975/step, 4.57408 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48143500 1903.2609 10349.5940 6839.9087 100.3773 -67972.3637 -629.1721 0.0000 0.0000 21922.3687 -27486.0261 309.7961 -49408.3948 -27316.4290 309.9005 -179.1895 -173.0630 311506.0430 -3.6662 -3.4854 PRESSURE: 48144000 -190.123 180.612 44.5652 180.612 -292.232 -22.7759 44.5652 -22.7759 216.198 GPRESSURE: 48144000 -65.112 200.596 24.7261 -0.0859566 -428.268 -38.5614 -207.011 -64.7879 214.785 PRESSAVG: 48144000 -0.146991 76.9553 49.5561 76.9553 1.54798 37.8289 49.5561 37.8289 -8.3532 GPRESSAVG: 48144000 -0.130392 78.8005 48.7546 74.639 1.92184 37.9987 49.1886 37.8038 -7.16363 TIMING: 48144000 CPU: 62483.9, 0.00886664/step Wall: 62483.9, 0.00886664/step, 4.57124 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48144000 1850.0922 10417.3367 6852.0420 68.5468 -67557.0468 -648.8078 0.0000 0.0000 21880.5620 -27137.2750 309.2053 -49017.8369 -26971.3983 310.2208 -88.7188 -92.8648 311057.4689 -2.3174 -1.7907 PRESSURE: 48144500 457.688 226.999 78.6137 226.999 -7.71266 113.173 78.6137 113.173 639.768 GPRESSURE: 48144500 492.047 152.152 -8.90521 276.265 -89.2868 -50.1313 -67.0444 220.926 686.246 PRESSAVG: 48144500 49.3288 78.7571 25.2781 78.7571 -91.9303 51.3724 25.2781 51.3724 -2.60816 GPRESSAVG: 48144500 48.779 79.3658 23.1317 80.4508 -91.1592 50.3005 25.1428 49.9248 -3.80942 TIMING: 48144500 CPU: 62488.4, 0.00885714/step Wall: 62488.4, 0.00885714/step, 4.56512 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48144500 1886.1800 10326.1745 6835.9518 79.5620 -67869.1763 -526.4463 0.0000 0.0000 21746.5952 -27521.1590 307.3121 -49267.7542 -27347.3437 310.0431 363.2478 363.0020 311968.8120 -15.0699 -15.3965 LDB: ============= START OF LOAD BALANCING ============== 62490.3 LDB: ============== END OF LOAD BALANCING =============== 62490.3 LDB: =============== DONE WITH MIGRATION ================ 62490.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62490.7 LDB: Largest compute 280 load 0.042159 is 14.2% of average load 0.297634 LDB: Average compute 0.011298 is 3.8% of average load 0.297634 LDB: TIME 62490.7 LOAD: AVG 0.297634 MAX 0.316839 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62490.7 LOAD: AVG 0.297634 MAX 0.316839 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62490.7 LOAD: AVG 0.297634 MAX 0.315034 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62490.7 LDB: =============== DONE WITH MIGRATION ================ 62490.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48145000 WRITING COORDINATES TO RESTART FILE AT STEP 48145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48145000 505.333 113.109 -257.424 113.109 -109.158 -233.567 -257.424 -233.567 68.4289 GPRESSURE: 48145000 523.37 185.278 -345.988 171.564 -93.1245 -283.321 -181.764 -198.652 153.812 PRESSAVG: 48145000 14.8074 51.9991 14.4881 51.9991 -17.1699 65.1737 14.4881 65.1737 -9.14617 GPRESSAVG: 48145000 14.348 51.561 17.5446 52.6186 -16.2875 65.7479 13.1095 65.9095 -9.54257 TIMING: 48145000 CPU: 62492.8, 0.0089175/step Wall: 62492.8, 0.0089175/step, 4.59499 hours remaining, 3763.257812 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: 48145000 1861.1250 10413.8799 6863.5843 82.5428 -67784.4207 -518.5089 0.0000 0.0000 21814.0169 -27267.7809 308.2649 -49081.7977 -27098.7803 309.1993 154.8679 194.6857 310963.7918 -3.8362 -3.8274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48145000 PRESSURE: 48145500 46.8066 131.423 -128.269 131.423 41.0228 -348.988 -128.269 -348.988 521.283 GPRESSURE: 48145500 145.174 177.34 -20.0561 94.0859 101.514 -366.326 -285.911 -59.3532 394.191 PRESSAVG: 48145500 74.6605 16.5112 -18.2437 16.5112 -13.4522 -47.0915 -18.2437 -47.0915 33.7146 GPRESSAVG: 48145500 74.1836 15.9727 -19.3933 15.4317 -14.1566 -47.7605 -16.2765 -47.7547 33.7145 TIMING: 48145500 CPU: 62497.3, 0.00887704/step Wall: 62497.3, 0.00887704/step, 4.57291 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48145500 1904.2477 10456.8022 6803.9554 88.2432 -67530.1554 -557.3632 0.0000 0.0000 21922.8873 -26911.3828 309.8034 -48834.2701 -26740.9738 311.1959 203.0374 213.6262 311246.5128 31.6410 31.2472 PRESSURE: 48146000 107.923 46.457 360.824 46.457 111.872 129.244 360.824 129.244 123.915 GPRESSURE: 48146000 62.3089 90.2396 475.442 -54.4144 127.672 242.675 345.399 154.163 203.576 PRESSAVG: 48146000 -7.33931 -8.66631 -27.6159 -8.66631 -10.8722 -81.8103 -27.6159 -81.8103 12.5062 GPRESSAVG: 48146000 -8.10131 -9.16727 -27.9531 -9.01688 -9.63502 -81.1684 -28.0642 -83.5313 13.8372 TIMING: 48146000 CPU: 62501.7, 0.00885943/step Wall: 62501.7, 0.00885942/step, 4.5626 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48146000 1908.2400 10511.7543 6835.0393 81.1141 -67723.5979 -526.4526 0.0000 0.0000 21981.7199 -26932.1829 310.6348 -48913.9028 -26762.5126 311.4468 114.5700 131.1859 311158.2528 -1.9018 -1.2997 LDB: ============= START OF LOAD BALANCING ============== 62504.5 LDB: ============== END OF LOAD BALANCING =============== 62504.5 LDB: =============== DONE WITH MIGRATION ================ 62504.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62504.9 LDB: Largest compute 280 load 0.042582 is 14.2% of average load 0.299464 LDB: Average compute 0.011370 is 3.8% of average load 0.299464 LDB: TIME 62504.9 LOAD: AVG 0.299464 MAX 0.322205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62504.9 LOAD: AVG 0.299464 MAX 0.322205 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62504.9 LOAD: AVG 0.299464 MAX 0.3172 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62504.9 LDB: =============== DONE WITH MIGRATION ================ 62504.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48146500 -349.455 251.096 83.0396 251.096 -430.109 335.175 83.0396 335.175 -602.06 GPRESSURE: 48146500 -100.861 150.721 82.1797 -5.54242 -665.632 423.045 -112.782 293.46 -557.042 PRESSAVG: 48146500 -1.87614 23.4883 -4.0734 23.4883 -2.50251 30.1881 -4.0734 30.1881 21.5338 GPRESSAVG: 48146500 -0.847567 22.4562 -4.78861 22.5738 -3.85808 29.018 -3.8951 28.8659 19.8415 TIMING: 48146500 CPU: 62506.1, 0.00891412/step Wall: 62506.1, 0.00891412/step, 4.58953 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48146500 1866.8165 10366.6501 6860.5277 86.2108 -67492.8354 -859.6866 0.0000 0.0000 21986.6998 -27185.6170 310.7052 -49172.3168 -27008.6338 311.5272 -460.5414 -441.1785 311271.5461 5.7184 5.0453 PRESSURE: 48147000 -231.716 -268.157 -147.116 -268.157 -352.713 -160.495 -147.116 -160.495 319.571 GPRESSURE: 48147000 -162.757 -311.681 48.1718 86.7954 -336.13 99.1573 -114.937 -173.974 283.524 PRESSAVG: 48147000 74.6765 2.1026 12.0144 2.1026 -51.9613 42.8737 12.0144 42.8737 20.8993 GPRESSAVG: 48147000 73.0072 3.91993 13.0107 4.03368 -52.0248 43.4449 14.674 43.0899 22.6591 TIMING: 48147000 CPU: 62510.6, 0.00889231/step Wall: 62510.6, 0.00889231/step, 4.57707 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48147000 1871.5983 10489.2060 6844.6368 89.9210 -67647.2511 -756.2065 0.0000 0.0000 21873.5276 -27234.5678 309.1059 -49108.0955 -27050.6908 310.8003 -88.2862 -71.7874 310608.7428 14.5382 14.5471 PRESSURE: 48147500 -407.464 289.355 -161.403 289.355 -683.004 -179.988 -161.403 -179.988 57.2285 GPRESSURE: 48147500 -467.588 80.1369 -145.441 202.835 -369.363 -266.716 -142.509 41.9665 -114.339 PRESSAVG: 48147500 20.9236 -11.2322 -21.4576 -11.2322 -4.21963 13.446 -21.4576 13.446 -13.9418 GPRESSAVG: 48147500 23.0669 -12.1392 -23.0877 -11.8584 -3.47899 12.8415 -19.8794 12.0003 -14.0937 TIMING: 48147500 CPU: 62515, 0.00885524/step Wall: 62515, 0.00885524/step, 4.55676 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48147500 1878.7145 10374.7560 6797.6113 82.4297 -67895.6284 -575.9001 0.0000 0.0000 22093.6449 -27244.3721 312.2165 -49338.0170 -27064.2739 311.3634 -344.4130 -317.0969 311361.6099 0.9207 1.8314 LDB: ============= START OF LOAD BALANCING ============== 62518.7 LDB: ============== END OF LOAD BALANCING =============== 62518.7 LDB: =============== DONE WITH MIGRATION ================ 62518.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62519.1 LDB: Largest compute 280 load 0.041126 is 13.7% of average load 0.299817 LDB: Average compute 0.011334 is 3.8% of average load 0.299817 LDB: TIME 62519.1 LOAD: AVG 0.299817 MAX 0.325835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62519.1 LOAD: AVG 0.299817 MAX 0.325835 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62519.1 LOAD: AVG 0.299817 MAX 0.317672 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62519.1 LDB: =============== DONE WITH MIGRATION ================ 62519.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48148000 90.9183 -338.968 -56.2947 -338.968 -375.387 55.9808 -56.2947 55.9808 -150.549 GPRESSURE: 48148000 95.9472 -243.738 -84.3617 -500.02 -258.37 1.88633 -38.7588 102.147 -200.818 PRESSAVG: 48148000 48.6946 -22.2403 -22.2307 -22.2403 18.2349 -17.8702 -22.2307 -17.8702 -16.7848 GPRESSAVG: 48148000 47.716 -23.103 -23.3374 -24.1601 18.1953 -18.7264 -22.4532 -16.5884 -16.349 TIMING: 48148000 CPU: 62519.4, 0.00886225/step Wall: 62519.4, 0.00886225/step, 4.55914 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48148000 1872.0092 10436.8966 6836.9897 92.7650 -67852.2766 -579.5407 0.0000 0.0000 21981.4352 -27211.7215 310.6308 -49193.1567 -27036.4827 310.6107 -145.0057 -121.0802 310283.4418 16.7149 16.5208 PRESSURE: 48148500 -654.521 -82.079 65.0729 -82.079 -554.921 -55.6986 65.0729 -55.6986 -372.811 GPRESSURE: 48148500 -634.34 -225.42 173.84 -262.434 -637.041 -231.63 -104.045 -79.5302 -309.602 PRESSAVG: 48148500 42.19 -70.977 45.8003 -70.977 -47.0459 34.2377 45.8003 34.2377 19.6017 GPRESSAVG: 48148500 39.5962 -71.3764 45.4579 -70.6846 -46.6745 35.2692 45.2305 33.5683 21.8426 TIMING: 48148500 CPU: 62523.9, 0.00893257/step Wall: 62523.9, 0.00893257/step, 4.59407 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48148500 1880.5260 10472.7416 6819.0540 80.2362 -67607.7186 -721.7330 0.0000 0.0000 21915.6289 -27161.2647 309.7008 -49076.8937 -26988.2552 311.4173 -527.4178 -526.9944 311904.5277 4.9153 4.9214 PRESSURE: 48149000 -27.08 262.946 -122.749 262.946 -376.432 45.5171 -122.749 45.5171 147.339 GPRESSURE: 48149000 34.4942 178.051 4.99672 237.188 -256.616 -7.44701 -75.2877 -190.569 -52.287 PRESSAVG: 48149000 19.9099 15.3303 -23.0066 15.3303 -19.1877 2.30834 -23.0066 2.30834 6.58562 GPRESSAVG: 48149000 21.0519 17.8808 -22.0621 16.1612 -20.6937 1.06311 -23.5131 2.436 4.79359 TIMING: 48149000 CPU: 62528.3, 0.00885294/step Wall: 62528.3, 0.00885294/step, 4.55188 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48149000 1878.1023 10431.8671 6882.5783 71.0454 -67819.7868 -663.4299 0.0000 0.0000 22213.7283 -27005.8952 313.9134 -49219.6235 -26838.4229 311.0549 -85.3908 -91.4695 311488.4211 2.4359 1.7172 LDB: ============= START OF LOAD BALANCING ============== 62532.9 LDB: ============== END OF LOAD BALANCING =============== 62532.9 LDB: =============== DONE WITH MIGRATION ================ 62532.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62533.3 LDB: Largest compute 280 load 0.043238 is 14.4% of average load 0.300148 LDB: Average compute 0.011374 is 3.8% of average load 0.300148 LDB: TIME 62533.3 LOAD: AVG 0.300148 MAX 0.330675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62533.3 LOAD: AVG 0.300148 MAX 0.330675 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62533.3 LOAD: AVG 0.300148 MAX 0.317014 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62533.3 LDB: =============== DONE WITH MIGRATION ================ 62533.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48149500 -192.854 137.59 204.348 137.59 258.318 212.255 204.348 212.255 -16.9088 GPRESSURE: 48149500 -126.892 125.529 321.002 201.438 218.341 219.963 198.078 265.233 38.597 PRESSAVG: 48149500 -28.5332 15.2914 -14.0039 15.2914 10.9277 -45.3584 -14.0039 -45.3584 -0.553331 GPRESSAVG: 48149500 -29.5786 15.4281 -12.9328 13.5129 11.8243 -44.8914 -12.7027 -45.9115 -1.39119 TIMING: 48149500 CPU: 62532.8, 0.00887579/step Wall: 62532.8, 0.00887579/step, 4.5624 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48149500 1880.4122 10510.8839 6904.0957 75.8011 -67742.5243 -618.0497 0.0000 0.0000 22063.8335 -26925.5475 311.7952 -48989.3810 -26754.7165 312.6931 16.1850 43.3487 310766.2104 -6.0529 -6.3818 WRITING COORDINATES TO DCD FILE AT STEP 48150000 WRITING COORDINATES TO RESTART FILE AT STEP 48150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48150000 327.399 341.723 239.089 341.723 -565.054 138.336 239.089 138.336 -443.41 GPRESSURE: 48150000 152.741 287.08 226.093 193.732 -446.874 205.293 156.88 130.165 -352.175 PRESSAVG: 48150000 -2.50604 6.43681 24.7425 6.43681 -1.59409 1.20409 24.7425 1.20409 2.39228 GPRESSAVG: 48150000 -1.79419 4.72608 25.5689 7.51741 1.15128 1.73237 23.5939 0.596572 2.03762 TIMING: 48150000 CPU: 62537.2, 0.00888529/step Wall: 62537.2, 0.00888529/step, 4.56605 hours remaining, 3763.257812 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: 48150000 1889.8277 10396.9961 6838.5905 89.1202 -67479.7465 -759.3457 0.0000 0.0000 22059.5178 -26965.0398 311.7342 -49024.5576 -26787.3801 312.7866 -227.0214 -215.4363 311393.6286 -0.5693 0.4649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48150000 PRESSURE: 48150500 -74.3464 140.712 -308.988 140.712 495.952 -19.3467 -308.988 -19.3467 727.997 GPRESSURE: 48150500 21.2932 10.1527 -233.143 -155.851 516.317 -184.919 -371.804 214.124 654.176 PRESSAVG: 48150500 -23.596 -10.9501 22.0135 -10.9501 8.47983 7.58288 22.0135 7.58288 23.9309 GPRESSAVG: 48150500 -23.2532 -11.4366 24.021 -11.0822 8.92382 5.66634 20.9978 6.9206 25.2801 TIMING: 48150500 CPU: 62541.8, 0.00908149/step Wall: 62541.8, 0.00908149/step, 4.66561 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48150500 1848.2200 10430.9165 6838.6847 85.8190 -67751.8947 -566.3992 0.0000 0.0000 21998.0700 -27116.5838 310.8658 -49114.6537 -26945.4077 311.0014 383.2011 397.2621 310458.3181 2.9382 3.6502 LDB: ============= START OF LOAD BALANCING ============== 62547.3 LDB: ============== END OF LOAD BALANCING =============== 62547.3 LDB: =============== DONE WITH MIGRATION ================ 62547.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62547.6 LDB: Largest compute 280 load 0.043298 is 14.5% of average load 0.299433 LDB: Average compute 0.011348 is 3.8% of average load 0.299433 LDB: TIME 62547.6 LOAD: AVG 0.299433 MAX 0.321559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62547.6 LOAD: AVG 0.299433 MAX 0.321559 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62547.6 LOAD: AVG 0.299433 MAX 0.317268 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62547.6 LDB: =============== DONE WITH MIGRATION ================ 62547.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48151000 -16.835 103.016 -296.708 103.016 596.085 -56.5624 -296.708 -56.5624 -123.435 GPRESSURE: 48151000 101.074 246.901 -276.79 219.066 605.21 -63.7262 -115.986 117.562 -129.7 PRESSAVG: 48151000 -23.3554 -71.426 9.20327 -71.426 19.3688 2.83498 9.20327 2.83498 32.9848 GPRESSAVG: 48151000 -23.94 -71.5605 8.65167 -71.1122 18.9059 3.12707 10.5096 2.43274 32.1069 TIMING: 48151000 CPU: 62546.2, 0.00892906/step Wall: 62546.2, 0.00892907/step, 4.58607 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48151000 1886.7995 10394.9355 6859.7814 86.2864 -67877.7097 -476.6117 0.0000 0.0000 21780.9992 -27345.5194 307.7983 -49126.5186 -27177.2461 310.6212 151.9384 192.1947 310848.2330 9.6660 9.0242 PRESSURE: 48151500 -185.05 112.591 62.0479 112.591 -107.474 -267.35 62.0479 -267.35 -236.859 GPRESSURE: 48151500 -177.187 253.314 82.5374 67.4498 -57.1605 -223.938 50.2213 -30.3464 -215.003 PRESSAVG: 48151500 -40.8303 -73.8233 2.01435 -73.8233 34.0536 -44.0542 2.01435 -44.0542 14.4784 GPRESSAVG: 48151500 -40.0023 -75.3996 -0.244377 -73.5112 34.4386 -44.3116 4.09428 -45.7454 13.8879 TIMING: 48151500 CPU: 62550.7, 0.00898809/step Wall: 62550.7, 0.00898809/step, 4.61514 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48151500 1846.6268 10270.1467 6854.5462 89.4206 -67811.7794 -685.2451 0.0000 0.0000 22116.6893 -27319.5949 312.5421 -49436.2843 -27143.2453 309.5330 -176.4611 -149.7835 311351.2509 2.5672 2.7747 PRESSURE: 48152000 -305.864 -91.5155 289.345 -91.5155 215.277 497.05 289.345 497.05 482.724 GPRESSURE: 48152000 -375.911 -31.8244 185.552 -69.2285 276.844 485.73 192.888 249.005 500.269 PRESSAVG: 48152000 -64.9207 -47.6165 -52.0806 -47.6165 35.9067 10.5705 -52.0806 10.5705 -0.902991 GPRESSAVG: 48152000 -64.4317 -48.3939 -52.2951 -49.4875 33.106 9.76895 -53.6713 10.2946 -0.0293262 TIMING: 48152000 CPU: 62555.2, 0.00897099/step Wall: 62555.2, 0.00897099/step, 4.60511 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48152000 1845.0185 10402.1776 6900.9289 81.6133 -67802.4157 -630.7455 0.0000 0.0000 21901.6617 -27301.7612 309.5034 -49203.4229 -27130.1231 310.1643 130.7124 133.7338 312084.0954 -9.9723 -10.4517 PRESSURE: 48152500 86.1691 -343.573 -26.9125 -343.573 452.258 -409.817 -26.9125 -409.817 461.865 GPRESSURE: 48152500 125.884 -189 -207.461 -332.267 603.802 -414.279 44.4643 -358.483 338.168 PRESSAVG: 48152500 -56.4045 -49.5735 6.15987 -49.5735 34.3752 -21.3243 6.15987 -21.3243 23.1126 GPRESSAVG: 48152500 -57.5274 -49.0625 8.43686 -49.5164 36.7665 -21.9584 7.31775 -17.7499 22.2139 TIMING: 48152500 CPU: 62559.7, 0.00897705/step Wall: 62559.7, 0.00897705/step, 4.60697 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48152500 1867.2085 10401.6395 6902.8397 85.2371 -67821.3657 -612.1213 0.0000 0.0000 21878.9586 -27297.6036 309.1826 -49176.5622 -27124.2723 310.6265 333.4307 355.9513 310943.1276 0.3611 0.4843 LDB: ============= START OF LOAD BALANCING ============== 62561.6 LDB: ============== END OF LOAD BALANCING =============== 62561.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62561.6 LDB: ============= START OF LOAD BALANCING ============== 62562 LDB: Largest compute 280 load 0.044661 is 14.9% of average load 0.299718 LDB: Average compute 0.011363 is 3.8% of average load 0.299718 LDB: TIME 62562 LOAD: AVG 0.299718 MAX 0.324481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62562 LOAD: AVG 0.299718 MAX 0.324481 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62562 LOAD: AVG 0.299718 MAX 0.317359 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62562 LDB: =============== DONE WITH MIGRATION ================ 62562 Info: useSync: 1 useProxySync: 0 PRESSURE: 48153000 -351.074 261.395 -303.288 261.395 575.369 -472.701 -303.288 -472.701 -349.831 GPRESSURE: 48153000 -363.68 214.59 -137.275 183.092 413.214 -641.972 -409.313 -460.925 -160.531 PRESSAVG: 48153000 -22.7658 -76.6236 -35.0405 -76.6236 46.0891 12.9928 -35.0405 12.9928 -3.07628 GPRESSAVG: 48153000 -23.1007 -76.0118 -34.9508 -79.238 46.2619 15.9431 -34.5977 13.1536 -3.24103 TIMING: 48153000 CPU: 62564.1, 0.008907/step Wall: 62564.1, 0.008907/step, 4.56978 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48153000 1880.2246 10367.2645 6872.9833 79.0375 -67585.4006 -777.9410 0.0000 0.0000 21925.4475 -27238.3842 309.8396 -49163.8317 -27070.9424 310.7507 -41.8453 -36.9989 311053.5498 6.7490 6.6401 PRESSURE: 48153500 -466.458 30.6296 296.037 30.6296 91.847 179.839 296.037 179.839 428.483 GPRESSURE: 48153500 -443.601 85.6406 473.301 -54.1342 91.0057 438.77 60.7367 -21.2271 495.95 PRESSAVG: 48153500 41.2613 -47.6509 -42.2052 -47.6509 1.05564 24.0469 -42.2052 24.0469 32.7493 GPRESSAVG: 48153500 40.4795 -49.0505 -44.5939 -46.298 3.16042 24.4718 -41.0947 23.4296 32.4563 TIMING: 48153500 CPU: 62568.6, 0.00887473/step Wall: 62568.6, 0.00887473/step, 4.552 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48153500 1876.7754 10286.8024 6882.6778 71.9018 -67460.4329 -738.0044 0.0000 0.0000 22185.2355 -26895.0444 313.5108 -49080.2799 -26726.8310 310.9655 17.9572 47.7849 311891.3976 25.0221 25.3654 PRESSURE: 48154000 -175.034 -204.017 52.1897 -204.017 500.502 -52.1033 52.1897 -52.1033 -511.658 GPRESSURE: 48154000 -191.576 -143.681 23.8658 -231.727 586.01 206.217 81.795 2.03267 -478.492 PRESSAVG: 48154000 48.9565 -97.999 9.65005 -97.999 -49.7058 18.039 9.65005 18.039 -1.08923 GPRESSAVG: 48154000 48.6325 -98.53 11.9008 -100.919 -50.5353 18.1392 8.91477 17.8671 -1.3269 TIMING: 48154000 CPU: 62573, 0.00888454/step Wall: 62573, 0.00888454/step, 4.55579 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48154000 1908.3225 10302.9138 6873.7197 87.6856 -67659.4817 -447.6274 0.0000 0.0000 22295.5460 -26638.9214 315.0696 -48934.4674 -26467.0475 313.9102 -62.0630 -28.0194 311848.9083 -0.6128 -1.0766 LDB: ============= START OF LOAD BALANCING ============== 62575.9 LDB: ============== END OF LOAD BALANCING =============== 62575.9 LDB: =============== DONE WITH MIGRATION ================ 62575.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62576.2 LDB: Largest compute 280 load 0.045990 is 15.4% of average load 0.298156 LDB: Average compute 0.011328 is 3.8% of average load 0.298156 LDB: TIME 62576.2 LOAD: AVG 0.298156 MAX 0.329667 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62576.2 LOAD: AVG 0.298156 MAX 0.329667 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62576.2 LOAD: AVG 0.298156 MAX 0.316006 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62576.2 LDB: =============== DONE WITH MIGRATION ================ 62576.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48154500 99.5312 2.88125 -273.489 2.88125 333.048 62.1639 -273.489 62.1639 258.074 GPRESSURE: 48154500 241.275 -68.9833 -237.441 54.8115 357.829 -223.623 -201.754 -201.713 221.997 PRESSAVG: 48154500 36.561 -78.6966 5.35776 -78.6966 -5.4543 -11.7913 5.35776 -11.7913 2.71015 GPRESSAVG: 48154500 35.5157 -78.0359 5.32085 -77.0438 -2.99347 -11.919 6.04331 -11.7363 1.20511 TIMING: 48154500 CPU: 62577.5, 0.00891173/step Wall: 62577.5, 0.00891173/step, 4.5685 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48154500 1817.2827 10423.8362 6919.2251 73.1600 -67570.9118 -544.6827 0.0000 0.0000 22022.2635 -26859.8269 311.2077 -48882.0904 -26684.6039 312.8484 230.2176 273.7003 310939.6728 11.2723 11.2424 WRITING COORDINATES TO DCD FILE AT STEP 48155000 WRITING COORDINATES TO RESTART FILE AT STEP 48155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48155000 -759.245 -275.963 36.6106 -275.963 175.032 -37.2603 36.6106 -37.2603 227.703 GPRESSURE: 48155000 -690.49 26.577 132.422 -279.322 193.058 61.0095 -40.3285 -3.03908 190.241 PRESSAVG: 48155000 5.21867 -34.324 -26.4202 -34.324 -21.2962 9.46872 -26.4202 9.46872 18.4131 GPRESSAVG: 48155000 5.10591 -33.719 -26.6879 -34.9462 -22.2544 10.1253 -29.3469 12.51 18.2751 TIMING: 48155000 CPU: 62582.1, 0.00921231/step Wall: 62582.1, 0.00921231/step, 4.72131 hours remaining, 3763.257812 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: 48155000 1868.5049 10337.3195 6905.3602 91.5596 -67640.2211 -698.8153 0.0000 0.0000 22236.4186 -26899.8737 314.2341 -49136.2923 -26720.7207 311.6488 -118.8368 -102.3967 310638.0355 0.7785 0.3755 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48155000 PRESSURE: 48155500 445.928 -233.184 198.792 -233.184 -138.788 -127.779 198.792 -127.779 361.802 GPRESSURE: 48155500 343.682 -108.761 35.2095 -106.465 -53.1058 -213.327 25.5173 116.726 478.174 PRESSAVG: 48155500 -5.2175 -24.0692 13.4784 -24.0692 -14.7403 22.7356 13.4784 22.7356 11.4199 GPRESSAVG: 48155500 -6.77215 -25.2776 13.9755 -23.2654 -13.6541 23.3008 12.4533 22.4789 11.7496 TIMING: 48155500 CPU: 62586.5, 0.00891152/step Wall: 62586.5, 0.00891152/step, 4.56592 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48155500 1909.6865 10391.7036 6885.1581 88.8089 -67981.6179 -562.7531 0.0000 0.0000 22007.8700 -27261.1439 311.0043 -49269.0139 -27093.7542 310.6459 222.9805 256.2503 309597.3688 -2.8460 -2.8922 LDB: ============= START OF LOAD BALANCING ============== 62590.3 LDB: ============== END OF LOAD BALANCING =============== 62590.3 LDB: =============== DONE WITH MIGRATION ================ 62590.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62590.6 LDB: Largest compute 280 load 0.043287 is 14.5% of average load 0.299297 LDB: Average compute 0.011397 is 3.8% of average load 0.299297 LDB: TIME 62590.6 LOAD: AVG 0.299297 MAX 0.323702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62590.6 LOAD: AVG 0.299297 MAX 0.323702 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62590.6 LOAD: AVG 0.299297 MAX 0.316873 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62590.6 LDB: =============== DONE WITH MIGRATION ================ 62590.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48156000 27.179 -154.918 80.0457 -154.918 -763.531 -346.512 80.0457 -346.512 459.3 GPRESSURE: 48156000 130.389 -75.9692 105.777 13.676 -713.748 -130.624 -87.4762 -168.688 359.176 PRESSAVG: 48156000 61.7767 10.3855 74.2973 10.3855 -99.3906 31.5003 74.2973 31.5003 -17.3588 GPRESSAVG: 48156000 62.291 11.8176 73.3714 9.97749 -99.8279 32.3207 76.1236 33.1742 -16.903 TIMING: 48156000 CPU: 62591, 0.00896045/step Wall: 62591, 0.00896045/step, 4.58974 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48156000 1879.1542 10401.2819 6891.7682 89.6475 -67687.5533 -905.1419 0.0000 0.0000 21741.6959 -27589.1476 307.2429 -49330.8435 -27411.3330 309.7247 -92.3504 -74.7276 311150.1726 -18.3243 -18.1467 PRESSURE: 48156500 155.222 -255.322 -25.7603 -255.322 114.444 -148.283 -25.7603 -148.283 -824.337 GPRESSURE: 48156500 124.174 -289.265 67.4975 -276.489 94.7366 -121.292 99.3892 -219.788 -663.203 PRESSAVG: 48156500 15.7248 2.20703 10.9261 2.20703 -32.9768 11.9746 10.9261 11.9746 2.01869 GPRESSAVG: 48156500 15.803 2.59452 11.0057 2.24732 -33.2511 13.7778 11.0583 9.84055 1.10715 TIMING: 48156500 CPU: 62595.5, 0.00895886/step Wall: 62595.5, 0.00895886/step, 4.58768 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48156500 1875.1336 10346.1966 6869.0694 81.7596 -67842.9412 -832.9011 0.0000 0.0000 21856.2969 -27647.3862 308.8624 -49503.6831 -27471.3871 308.7334 -184.8904 -148.0975 311721.2918 -5.0777 -5.4470 PRESSURE: 48157000 -314.516 132.298 -16.0326 132.298 -537.821 278.479 -16.0326 278.479 613.916 GPRESSURE: 48157000 -240.526 154.731 -61.0307 45.2513 -531.771 374.395 211.609 312.064 590.242 PRESSAVG: 48157000 11.3159 33.2441 -51.2931 33.2441 -15.9436 5.86739 -51.2931 5.8674 -5.00353 GPRESSAVG: 48157000 9.89991 34.6134 -52.0287 32.4641 -14.5291 3.90008 -50.6023 8.70363 -6.74743 TIMING: 48157000 CPU: 62600, 0.00889609/step Wall: 62600, 0.00889609/step, 4.5543 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48157000 1832.6684 10389.9418 6843.7333 81.2787 -67804.6754 -683.7874 0.0000 0.0000 21799.0590 -27541.7816 308.0535 -49340.8406 -27371.9111 309.0994 -79.4737 -60.6851 310697.4149 -3.2104 -3.7922 LDB: ============= START OF LOAD BALANCING ============== 62604.6 LDB: ============== END OF LOAD BALANCING =============== 62604.6 LDB: =============== DONE WITH MIGRATION ================ 62604.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62604.9 LDB: Largest compute 280 load 0.041316 is 13.7% of average load 0.301136 LDB: Average compute 0.011393 is 3.8% of average load 0.301136 LDB: TIME 62604.9 LOAD: AVG 0.301136 MAX 0.320808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62604.9 LOAD: AVG 0.301136 MAX 0.320808 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62604.9 LOAD: AVG 0.301136 MAX 0.318728 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62604.9 LDB: =============== DONE WITH MIGRATION ================ 62604.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48157500 32.0975 -275.444 -5.26764 -275.444 -280.367 -52.0509 -5.26764 -52.0509 365.828 GPRESSURE: 48157500 90.5241 -125.743 59.5739 -153.086 -128.338 86.471 -110.393 -27.9492 231.152 PRESSAVG: 48157500 11.7202 -9.62747 37.1384 -9.62747 -48.6602 10.1431 37.1384 10.1431 -8.02544 GPRESSAVG: 48157500 10.6104 -9.78972 37.824 -8.84635 -48.2965 12.0203 37.1926 12.7428 -10.5583 TIMING: 48157500 CPU: 62604.4, 0.00895951/step Wall: 62604.4, 0.00895951/step, 4.58553 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48157500 1831.2422 10256.5886 6812.7368 81.1328 -67769.1019 -743.4636 0.0000 0.0000 21753.5397 -27777.3253 307.4103 -49530.8650 -27605.4085 308.9052 39.1859 64.4461 309303.5416 -14.9885 -16.0815 PRESSURE: 48158000 -385.169 460.754 232.926 460.754 -249.519 -122.48 232.926 -122.48 545.146 GPRESSURE: 48158000 -363.626 233.949 142.399 449.393 -268.316 -213.591 -6.91841 -241.389 609.173 PRESSAVG: 48158000 44.633 43.6566 101.728 43.6566 -43.9573 -2.9999 101.728 -2.9999 24.0872 GPRESSAVG: 48158000 44.9903 43.0508 100.57 45.4694 -46.5721 -2.41276 102.031 -6.12959 23.9654 TIMING: 48158000 CPU: 62608.9, 0.00898997/step Wall: 62608.9, 0.00898997/step, 4.59987 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48158000 1832.4490 10234.7940 6823.6119 91.3968 -67747.2935 -719.0569 0.0000 0.0000 21898.4917 -27585.6071 309.4586 -49484.0987 -27423.2618 309.0849 -29.8472 -7.5897 310026.8399 8.2543 7.4612 PRESSURE: 48158500 -24.2156 59.5622 -22.7304 59.5622 -126.83 315.984 -22.7304 315.984 -619.392 GPRESSURE: 48158500 -114.966 -34.3213 -79.994 43.3948 -69.4794 164.955 -131.478 294.014 -494.556 PRESSAVG: 48158500 8.44442 33.6091 89.4486 33.6091 33.7739 -15.8159 89.4486 -15.8159 9.50996 GPRESSAVG: 48158500 8.6327 32.8834 91.0415 34.3346 33.5377 -17.3471 87.8672 -14.4025 10.8973 TIMING: 48158500 CPU: 62613.3, 0.00883782/step Wall: 62613.3, 0.00883782/step, 4.52079 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48158500 1868.7350 10427.4243 6839.3968 86.2652 -67672.6655 -754.8961 0.0000 0.0000 22084.0153 -27121.7250 312.0804 -49205.7403 -26959.2556 310.4284 -256.8125 -226.3338 310654.2232 17.2428 17.6892 LDB: ============= START OF LOAD BALANCING ============== 62618.8 LDB: ============== END OF LOAD BALANCING =============== 62618.8 LDB: =============== DONE WITH MIGRATION ================ 62618.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62619.2 LDB: Largest compute 280 load 0.044145 is 14.7% of average load 0.299424 LDB: Average compute 0.011363 is 3.8% of average load 0.299424 LDB: TIME 62619.2 LOAD: AVG 0.299424 MAX 0.324207 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62619.2 LOAD: AVG 0.299424 MAX 0.324207 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62619.2 LOAD: AVG 0.299424 MAX 0.316589 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62619.2 LDB: =============== DONE WITH MIGRATION ================ 62619.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48159000 -1.36172 -128.079 2.34602 -128.079 545.555 -149.12 2.34602 -149.12 -77.8943 GPRESSURE: 48159000 157.505 21.637 -95.7266 -219.256 341.539 -239.485 -87.9377 -102.157 66.8851 PRESSAVG: 48159000 25.1835 1.64228 9.0052 1.64228 -24.9313 28.4473 9.0052 28.4473 7.54113 GPRESSAVG: 48159000 24.5561 3.17901 9.26709 -0.313519 -24.5205 29.9398 10.0632 26.185 8.563 TIMING: 48159000 CPU: 62617.8, 0.00893272/step Wall: 62617.8, 0.00893272/step, 4.5681 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48159000 1862.8768 10379.6715 6866.0116 64.8446 -67739.2538 -749.5497 0.0000 0.0000 22006.4293 -27308.9698 310.9840 -49315.3990 -27140.7782 311.0425 155.4329 188.6431 309794.8816 2.5978 2.8662 PRESSURE: 48159500 -316.986 -1.00519 238.967 -1.00519 -140.653 -89.1409 238.967 -89.1409 -684.449 GPRESSURE: 48159500 -406.197 -37.0943 77.1873 263.043 -32.5193 -144.02 183.97 21.0865 -638.611 PRESSAVG: 48159500 2.14346 20.6666 21.6807 20.6666 -38.0781 41.2448 21.6807 41.2448 -7.8728 GPRESSAVG: 48159500 1.08372 19.6901 20.7601 22.6417 -36.98 42.165 23.2477 40.059 -7.73822 TIMING: 48159500 CPU: 62622.2, 0.00887365/step Wall: 62622.2, 0.00887365/step, 4.53666 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48159500 1832.4152 10388.3754 6832.7649 96.0314 -67942.1314 -693.5511 0.0000 0.0000 22067.3407 -27418.7549 311.8447 -49486.0956 -27241.7421 310.1470 -380.6962 -359.1093 310145.3900 -14.6025 -14.5448 WRITING COORDINATES TO DCD FILE AT STEP 48160000 WRITING COORDINATES TO RESTART FILE AT STEP 48160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48160000 217.942 303.692 84.9989 303.692 254.939 -182.278 84.9989 -182.278 916.779 GPRESSURE: 48160000 258.965 197.015 80.2453 324.668 367.303 -133.914 21.4953 -138.277 843.609 PRESSAVG: 48160000 -29.9255 8.04349 19.2217 8.04349 15.7113 77.8986 19.2217 77.8986 3.17054 GPRESSAVG: 48160000 -30.4228 9.06359 20.0458 8.16796 14.9906 79.9096 18.4645 76.146 1.82711 TIMING: 48160000 CPU: 62626.7, 0.00881861/step Wall: 62626.7, 0.00881861/step, 4.50729 hours remaining, 3763.257812 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: 48160000 1826.5963 10263.9571 6741.8658 80.2310 -67854.3128 -581.2116 0.0000 0.0000 21846.4213 -27676.4528 308.7228 -49522.8741 -27498.5116 309.4377 463.2199 489.9588 310056.5899 -3.6812 -4.5350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48160000 PRESSURE: 48160500 -62.3421 -400.962 29.0259 -400.962 70.519 -135.351 29.0259 -135.351 122.405 GPRESSURE: 48160500 78.2871 -222.956 -81.1089 -310.153 12.2209 -137.706 163.79 -48.8602 41.6262 PRESSAVG: 48160500 14.4738 -9.73417 0.592718 -9.73417 -21.6729 -45.4246 0.592718 -45.4246 -3.74155 GPRESSAVG: 48160500 14.9562 -11.8185 0.0424603 -8.81398 -23.1657 -47.2686 2.22791 -45.6819 -2.70126 TIMING: 48160500 CPU: 62631.1, 0.00890228/step Wall: 62631.1, 0.00890228/step, 4.54882 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48160500 1871.5176 10563.1784 6786.9556 73.0160 -67727.4837 -565.3523 0.0000 0.0000 22029.7956 -26968.3727 311.3142 -48998.1683 -26783.1045 309.8726 43.5273 44.0447 311697.4970 -3.6469 -3.6369 LDB: ============= START OF LOAD BALANCING ============== 62633.1 LDB: ============== END OF LOAD BALANCING =============== 62633.1 LDB: =============== DONE WITH MIGRATION ================ 62633.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62633.4 LDB: Largest compute 280 load 0.041190 is 13.8% of average load 0.299020 LDB: Average compute 0.011359 is 3.8% of average load 0.299020 LDB: TIME 62633.4 LOAD: AVG 0.29902 MAX 0.323016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62633.4 LOAD: AVG 0.29902 MAX 0.323016 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62633.4 LOAD: AVG 0.29902 MAX 0.316393 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62633.4 LDB: =============== DONE WITH MIGRATION ================ 62633.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48161000 153.346 -246.768 -461.114 -246.768 -399.427 442.835 -461.114 442.835 61.6176 GPRESSURE: 48161000 239.137 -207.897 -427.766 -76.5006 -466.719 409.507 -443.464 512.067 83.7366 PRESSAVG: 48161000 56.7005 -37.3086 -23.2372 -37.3086 1.47791 14.8512 -23.2372 14.8512 -41.0479 GPRESSAVG: 48161000 55.3303 -37.4713 -20.9885 -35.505 1.31191 14.4306 -24.7425 14.6586 -44.2162 TIMING: 48161000 CPU: 62635.6, 0.0089037/step Wall: 62635.6, 0.0089037/step, 4.54831 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48161000 1844.3558 10483.8988 6856.4348 94.6136 -67835.0084 -692.6149 0.0000 0.0000 21953.5483 -27294.7721 310.2367 -49248.3204 -27115.7592 312.0604 -61.4876 -47.9486 310138.2809 5.7102 4.1420 PRESSURE: 48161500 -243.561 -24.1886 -212.087 -24.1886 -156.895 -45.0494 -212.087 -45.0494 302.385 GPRESSURE: 48161500 -263.392 149.295 -298.161 -43.1024 59.9396 -166.832 -217.618 19.8634 153.199 PRESSAVG: 48161500 -6.62655 -38.5742 -65.1472 -38.5742 4.64752 54.0605 -65.1472 54.0605 -18.11 GPRESSAVG: 48161500 -6.09522 -35.9922 -67.748 -39.8653 5.75657 53.2926 -65.3361 52.023 -17.807 TIMING: 48161500 CPU: 62640, 0.00894311/step Wall: 62640, 0.00894311/step, 4.5672 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48161500 1857.6840 10328.6498 6887.8088 89.0063 -67514.6456 -696.9629 0.0000 0.0000 21834.8709 -27213.5887 308.5596 -49048.4595 -27040.6003 310.5517 -32.6903 -16.7510 309807.6209 -6.6963 -6.0486 PRESSURE: 48162000 -533.329 -20.4996 229.849 -20.4996 349.804 -179.095 229.849 -179.095 67.0887 GPRESSURE: 48162000 -388.041 -76.9254 193.319 36.5575 261.485 -41.5482 347.743 -380.596 128.012 PRESSAVG: 48162000 -14.2744 -27.7106 42.8412 -27.7106 24.0149 30.3856 42.8412 30.3856 3.09395 GPRESSAVG: 48162000 -12.2368 -28.3565 42.1319 -28.1854 23.8216 31.607 43.255 29.0724 3.50324 TIMING: 48162000 CPU: 62644.5, 0.00886224/step Wall: 62644.5, 0.00886224/step, 4.52466 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48162000 1854.6895 10422.6724 6816.3343 73.6469 -67700.4443 -726.0294 0.0000 0.0000 22090.1207 -27169.0098 312.1667 -49259.1306 -26989.8805 310.3197 -38.8118 0.4853 311641.0566 4.2782 5.0294 LDB: ============= START OF LOAD BALANCING ============== 62647.3 LDB: ============== END OF LOAD BALANCING =============== 62647.3 LDB: =============== DONE WITH MIGRATION ================ 62647.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62647.6 LDB: Largest compute 280 load 0.045153 is 15.1% of average load 0.299565 LDB: Average compute 0.011327 is 3.8% of average load 0.299565 LDB: TIME 62647.6 LOAD: AVG 0.299565 MAX 0.320529 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62647.7 LOAD: AVG 0.299565 MAX 0.320529 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62647.7 LOAD: AVG 0.299565 MAX 0.31716 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62647.7 LDB: =============== DONE WITH MIGRATION ================ 62647.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48162500 -13.9701 47.4349 464.58 47.4349 -42.11 -59.141 464.58 -59.141 -74.8803 GPRESSURE: 48162500 -124.924 117.083 224.389 1.40473 30.1639 -36.9652 609.015 -465.018 29.0241 PRESSAVG: 48162500 -11.9286 2.29609 17.9587 2.29609 -14.9694 1.56241 17.9587 1.56241 26.0099 GPRESSAVG: 48162500 -12.0049 3.77659 18.0726 1.12533 -13.0222 -0.241844 18.3651 1.89261 23.613 TIMING: 48162500 CPU: 62648.9, 0.00883456/step Wall: 62648.9, 0.00883456/step, 4.50931 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48162500 1901.6340 10343.6453 6840.7496 98.0696 -67911.3400 -520.0160 0.0000 0.0000 21829.5968 -27417.6608 308.4851 -49247.2575 -27249.9750 309.4007 -43.6535 -21.9121 311749.5084 -0.2960 -0.4714 PRESSURE: 48163000 -109.551 -228.358 56.2612 -228.358 -626.298 -129.396 56.2612 -129.396 -11.3857 GPRESSURE: 48163000 -63.3217 -132.211 46.0493 -355.293 -557.344 -218.236 70.579 -91.5453 -118.329 PRESSAVG: 48163000 -12.0211 1.6974 33.2374 1.6974 40.1832 -0.990702 33.2374 -0.990702 7.13764 GPRESSAVG: 48163000 -12.299 0.465808 32.3776 1.77261 39.8125 -2.3692 32.2834 -1.35102 7.29871 TIMING: 48163000 CPU: 62653.3, 0.00883324/step Wall: 62653.3, 0.00883324/step, 4.50741 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48163000 1828.0343 10320.8701 6830.3964 83.8383 -67613.7487 -758.1709 0.0000 0.0000 21858.2048 -27450.5758 308.8893 -49308.7805 -27285.3050 310.3567 -249.0782 -246.3315 311161.6082 11.7666 11.6040 PRESSURE: 48163500 -248.389 -97.7001 82.7616 -97.7001 -456.972 251.597 82.7616 251.597 -846.464 GPRESSURE: 48163500 -276.977 -83.0632 -25.2157 -167.577 -386.181 260.716 313.447 283.285 -798.408 PRESSAVG: 48163500 -14.3952 12.5522 26.5869 12.5522 -2.67384 -4.79484 26.5869 -4.79484 11.0999 GPRESSAVG: 48163500 -15.3271 12.3991 27.31 12.9123 -2.69491 -4.16069 27.0461 -3.88039 10.8527 TIMING: 48163500 CPU: 62657.7, 0.00889516/step Wall: 62657.7, 0.00889516/step, 4.53777 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48163500 1841.9916 10426.8247 6842.7588 92.6793 -67595.7309 -787.0001 0.0000 0.0000 21779.2804 -27399.1963 307.7740 -49178.4767 -27227.3095 309.1939 -517.2747 -487.1887 311533.0536 -1.9897 -2.3898 LDB: ============= START OF LOAD BALANCING ============== 62661.5 LDB: ============== END OF LOAD BALANCING =============== 62661.5 LDB: =============== DONE WITH MIGRATION ================ 62661.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62661.8 LDB: Largest compute 280 load 0.041466 is 13.8% of average load 0.300876 LDB: Average compute 0.011377 is 3.8% of average load 0.300876 LDB: TIME 62661.8 LOAD: AVG 0.300876 MAX 0.329905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62661.8 LOAD: AVG 0.300876 MAX 0.329905 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62661.8 LOAD: AVG 0.300876 MAX 0.318546 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62661.8 LDB: =============== DONE WITH MIGRATION ================ 62661.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48164000 153.331 312.057 -157.37 312.057 244.583 2.51649 -157.37 2.51649 -131.027 GPRESSURE: 48164000 89.6519 430.104 -246.648 305.811 452.109 -21.6852 39.8641 -4.93641 -262.51 PRESSAVG: 48164000 -24.434 -77.0047 -10.681 -77.0047 17.2247 30.9778 -10.681 30.9778 -7.92887 GPRESSAVG: 48164000 -24.1185 -76.9636 -8.88558 -75.9757 18.5458 30.275 -9.525 32.4669 -10.2834 TIMING: 48164000 CPU: 62662.2, 0.00891062/step Wall: 62662.2, 0.00891063/step, 4.54442 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48164000 1869.4555 10377.8820 6827.9371 84.8829 -67662.4480 -593.1333 0.0000 0.0000 21651.0510 -27444.3728 305.9619 -49095.4238 -27280.6367 308.9056 88.9620 93.0835 310638.5590 -5.0460 -5.2853 PRESSURE: 48164500 -156.572 478.649 112.141 478.649 -174.646 178.297 112.141 178.297 435.442 GPRESSURE: 48164500 -15.1335 254.874 77.3494 345.818 -223.206 124.97 20.6965 301.057 370.234 PRESSAVG: 48164500 -6.27762 21.5382 11.7185 21.5382 44.5657 39.8834 11.7185 39.8834 -12.3031 GPRESSAVG: 48164500 -8.13215 22.1955 11.2581 21.0855 43.9131 41.6492 13.447 38.8838 -11.1868 TIMING: 48164500 CPU: 62666.6, 0.00889407/step Wall: 62666.6, 0.00889407/step, 4.53474 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48164500 1790.8181 10466.1267 6824.2691 87.1560 -67781.2556 -639.4960 0.0000 0.0000 21966.4989 -27285.8828 310.4197 -49252.3818 -27118.2345 309.8175 34.7414 43.9650 310742.3531 8.6616 8.1981 WRITING COORDINATES TO DCD FILE AT STEP 48165000 WRITING COORDINATES TO RESTART FILE AT STEP 48165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48165000 74.9442 48.69 69.7091 48.69 -166.833 34.0088 69.7091 34.0088 -197.088 GPRESSURE: 48165000 -76.3462 63.8558 143.293 40.9721 -122.414 -31.7332 176.107 121.343 -128.441 PRESSAVG: 48165000 -63.1082 30.1965 6.62938 30.1965 30.3545 56.3607 6.62938 56.3607 -4.01682 GPRESSAVG: 48165000 -63.982 30.6675 8.43906 31.7862 29.9928 54.2459 6.80074 58.126 -4.90257 TIMING: 48165000 CPU: 62671.1, 0.00896813/step Wall: 62671.1, 0.00896813/step, 4.57126 hours remaining, 3763.257812 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: 48165000 1836.6453 10208.9675 6790.9011 75.5980 -67685.2580 -625.6078 0.0000 0.0000 21843.2125 -27555.5416 308.6775 -49398.7540 -27388.2655 309.8064 -96.3255 -109.0669 310733.5625 -12.2568 -12.9639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48165000 LDB: ============= START OF LOAD BALANCING ============== 62675.8 LDB: ============== END OF LOAD BALANCING =============== 62675.8 LDB: =============== DONE WITH MIGRATION ================ 62675.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62676.1 LDB: Largest compute 280 load 0.040716 is 13.6% of average load 0.299718 LDB: Average compute 0.011345 is 3.8% of average load 0.299718 LDB: TIME 62676.1 LOAD: AVG 0.299718 MAX 0.324016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62676.1 LOAD: AVG 0.299718 MAX 0.324016 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62676.1 LOAD: AVG 0.299718 MAX 0.317623 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62676.1 LDB: =============== DONE WITH MIGRATION ================ 62676.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48165500 786.488 -131.522 552.613 -131.522 -132.5 -1.95334 552.613 -1.95334 93.3309 GPRESSURE: 48165500 664.844 75.3098 384.758 -140.659 55.0038 -71.551 357.535 44.9343 61.2091 PRESSAVG: 48165500 -81.1857 10.3897 20.902 10.3897 29.0226 45.7173 20.902 45.7173 -1.69329 GPRESSAVG: 48165500 -81.7751 10.0884 19.247 10.1434 28.7973 45.6725 21.4818 46.4432 -1.79288 TIMING: 48165500 CPU: 62675.6, 0.00893134/step Wall: 62675.6, 0.00893134/step, 4.55126 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48165500 1913.4109 10448.0339 6836.3091 81.5016 -67873.1174 -602.0134 0.0000 0.0000 22055.8082 -27140.0672 311.6818 -49195.8754 -26970.3796 309.8150 249.1065 260.3522 310147.5225 -17.9521 -18.2569 PRESSURE: 48166000 157.202 -13.9635 142.21 -13.9635 -336.316 132.11 142.21 132.11 118.417 GPRESSURE: 48166000 148.086 -63.7003 271.463 -87.7831 -73.7754 78.0327 90.5652 34.2621 -56.3395 PRESSAVG: 48166000 15.0327 -48.1861 -3.45577 -48.1861 11.9786 32.8269 -3.45577 32.8269 15.8535 GPRESSAVG: 48166000 16.0579 -47.2162 -3.37271 -48.0562 11.159 33.3459 -3.20355 30.0408 15.4878 TIMING: 48166000 CPU: 62680, 0.00887071/step Wall: 62680, 0.00887071/step, 4.51914 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48166000 1869.8503 10292.1480 6872.4754 86.2425 -67824.8515 -600.7931 0.0000 0.0000 22031.0216 -27273.9068 311.3315 -49304.9283 -27097.2430 310.7682 -20.2323 5.9902 310546.8117 14.2882 14.2349 PRESSURE: 48166500 235.599 -42.9916 165.481 -42.9916 294.15 87.406 165.481 87.406 205.522 GPRESSURE: 48166500 249.918 -73.4284 238.994 -147.81 495.452 -21.1244 129.742 214.979 28.081 PRESSAVG: 48166500 15.9576 -29.2657 45.9166 -29.2657 -22.702 -24.2389 45.9166 -24.2389 7.84511 GPRESSAVG: 48166500 18.6277 -29.346 45.7711 -28.2334 -23.9113 -22.7781 45.7699 -25.683 9.23868 TIMING: 48166500 CPU: 62684.5, 0.00885106/step Wall: 62684.5, 0.00885106/step, 4.50789 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48166500 1811.3778 10335.8687 6856.1470 88.1927 -67847.5247 -556.4016 0.0000 0.0000 22052.9829 -27259.3572 311.6418 -49312.3401 -27084.7924 309.8478 245.0903 257.8172 310313.4367 0.3669 1.3183 LDB: ============= START OF LOAD BALANCING ============== 62689.9 LDB: ============== END OF LOAD BALANCING =============== 62689.9 LDB: =============== DONE WITH MIGRATION ================ 62689.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62690.3 LDB: Largest compute 280 load 0.042114 is 14.1% of average load 0.299442 LDB: Average compute 0.011363 is 3.8% of average load 0.299442 LDB: TIME 62690.3 LOAD: AVG 0.299442 MAX 0.321872 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62690.3 LOAD: AVG 0.299442 MAX 0.321872 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62690.3 LOAD: AVG 0.299442 MAX 0.316835 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62690.3 LDB: =============== DONE WITH MIGRATION ================ 62690.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48167000 375.514 -107.791 371.773 -107.791 -633.757 -158.885 371.773 -158.885 -377.779 GPRESSURE: 48167000 401.301 -127.538 407.531 -128.482 -625.505 -147.169 439.963 -25.5219 -368.563 PRESSAVG: 48167000 -0.059725 -18.6202 40.3976 -18.6202 0.719095 -21.8573 40.3976 -21.8573 19.3047 GPRESSAVG: 48167000 1.19361 -19.8462 39.9202 -18.2626 -0.721698 -21.3123 41.1297 -21.8245 20.6463 TIMING: 48167000 CPU: 62688.9, 0.00888648/step Wall: 62688.9, 0.00888648/step, 4.5247 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48167000 1854.9426 10386.7572 6851.9652 92.0704 -67743.0397 -648.8929 0.0000 0.0000 21930.7618 -27275.4353 309.9147 -49206.1971 -27108.2098 309.6708 -212.0074 -197.5890 310325.9035 6.6547 7.0394 PRESSURE: 48167500 29.1957 -115.544 26.1712 -115.544 790.42 -328.185 26.1712 -328.185 298.253 GPRESSURE: 48167500 38.7396 -243.985 101.416 -87.8259 764.21 -284.076 -123.71 -101.607 394.486 PRESSAVG: 48167500 -24.1416 45.4396 71.2151 45.4396 16.4021 -16.2985 71.2151 -16.2985 8.08033 GPRESSAVG: 48167500 -23.8279 44.0427 70.485 46.2558 16.7374 -16.714 69.468 -17.7703 6.76665 TIMING: 48167500 CPU: 62693.3, 0.00888656/step Wall: 62693.3, 0.00888656/step, 4.52351 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48167500 1908.9699 10518.7251 6852.0972 72.3855 -67979.6428 -523.7976 0.0000 0.0000 21928.8094 -27222.4533 309.8871 -49151.2627 -27055.3040 310.2493 372.6230 399.1455 310262.8200 0.1136 -0.1079 PRESSURE: 48168000 -421.844 104.314 27.218 104.314 281.271 -5.33741 27.218 -5.33741 108.454 GPRESSURE: 48168000 -321.702 71.6535 -120.523 75.8814 272.614 -24.4563 153.137 33.2653 78.2697 PRESSAVG: 48168000 -48.9644 -71.1499 -19.4041 -71.1499 67.8763 -58.9129 -19.4041 -58.9129 31.1093 GPRESSAVG: 48168000 -50.3986 -69.8679 -18.9075 -72.7656 68.3082 -59.7454 -17.6687 -59.7718 31.5424 TIMING: 48168000 CPU: 62697.8, 0.00885306/step Wall: 62697.8, 0.00885305/step, 4.50522 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48168000 1849.5470 10297.7066 6878.8078 89.6360 -68025.1112 -555.5801 0.0000 0.0000 22117.7002 -27347.2936 312.5564 -49464.9938 -27169.7709 310.2261 -10.7062 9.7273 309499.9759 16.6737 16.4840 PRESSURE: 48168500 10.7175 -71.2568 458.734 -71.2568 173.53 -218.443 458.734 -218.443 -497.877 GPRESSURE: 48168500 49.7695 -36.4617 310.058 24.2512 129.554 -352.085 256.251 -122.435 -427.494 PRESSAVG: 48168500 -17.5861 -30.5775 50.385 -30.5775 45.8322 -11.0749 50.385 -11.0749 15.4477 GPRESSAVG: 48168500 -16.177 -29.464 48.9919 -28.209 46.7282 -9.46066 53.0852 -11.4113 17.3339 TIMING: 48168500 CPU: 62702.2, 0.0089036/step Wall: 62702.2, 0.0089036/step, 4.52971 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48168500 1843.9271 10372.3166 6853.7662 74.1233 -67698.1749 -586.7247 0.0000 0.0000 22011.6405 -27129.1258 311.0576 -49140.7663 -26955.6290 310.2819 -104.5430 -82.7235 310634.1003 14.5646 15.9617 LDB: ============= START OF LOAD BALANCING ============== 62704.2 LDB: ============== END OF LOAD BALANCING =============== 62704.2 LDB: =============== DONE WITH MIGRATION ================ 62704.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62704.5 LDB: Largest compute 280 load 0.047860 is 16.0% of average load 0.299917 LDB: Average compute 0.011343 is 3.8% of average load 0.299917 LDB: TIME 62704.5 LOAD: AVG 0.299917 MAX 0.319852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62704.5 LOAD: AVG 0.299917 MAX 0.319852 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62704.5 LOAD: AVG 0.299917 MAX 0.317584 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62704.5 LDB: =============== DONE WITH MIGRATION ================ 62704.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48169000 657.749 465.571 177.465 465.571 142.58 4.31327 177.465 4.31327 313.671 GPRESSURE: 48169000 612.317 311.104 239.131 424.702 114.672 179.344 118.164 -8.13273 419.467 PRESSAVG: 48169000 -24.4654 -7.23524 3.85336 -7.23524 30.923 45.9006 3.85336 45.9006 10.6715 GPRESSAVG: 48169000 -24.1782 -7.1917 5.14107 -6.70066 32.1221 45.7094 1.38092 44.6269 9.63989 TIMING: 48169000 CPU: 62706.7, 0.00888363/step Wall: 62706.7, 0.00888363/step, 4.51831 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48169000 1824.8031 10390.3246 6859.1187 95.9397 -67901.6002 -427.6139 0.0000 0.0000 21767.9622 -27391.0657 307.6141 -49159.0279 -27230.6962 309.7677 371.3335 382.1518 311174.6254 5.7097 5.8613 PRESSURE: 48169500 -396.167 -155.017 -85.7121 -155.017 -591.276 -33.8675 -85.7121 -33.8675 -577.238 GPRESSURE: 48169500 -522.619 -151.369 -202.975 -331.005 -514.067 -70.547 -16.2215 131.241 -443.678 PRESSAVG: 48169500 -27.3231 -12.698 10.4843 -12.698 40.6462 43.336 10.4843 43.336 19.1761 GPRESSAVG: 48169500 -28.0724 -13.2626 10.0977 -13.7534 42.0082 41.3699 11.4231 45.3534 19.7635 TIMING: 48169500 CPU: 62711.1, 0.00889902/step Wall: 62711.1, 0.00889902/step, 4.5249 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48169500 1892.4121 10431.1922 6831.9126 82.0945 -67762.2791 -752.6526 0.0000 0.0000 21789.3833 -27487.9369 307.9168 -49277.3202 -27319.9468 309.3754 -521.5605 -493.4546 311563.0126 10.8330 11.2331 WRITING COORDINATES TO DCD FILE AT STEP 48170000 WRITING COORDINATES TO RESTART FILE AT STEP 48170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48170000 40.9588 -308.135 -93.4015 -308.135 174.119 154.093 -93.4015 154.093 324.672 GPRESSURE: 48170000 13.7203 -416.95 -222.912 -318.876 114.682 104.426 -49.911 155.22 483.785 PRESSAVG: 48170000 24.2587 -50.809 29.8307 -50.809 -4.88962 62.4445 29.8307 62.4445 -6.82418 GPRESSAVG: 48170000 23.6158 -51.3044 29.5778 -51.936 -4.95082 63.631 27.3673 62.5711 -7.47155 TIMING: 48170000 CPU: 62715.5, 0.00885158/step Wall: 62715.5, 0.00885158/step, 4.49955 hours remaining, 3763.257812 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: 48170000 1836.3514 10377.7139 6854.8348 85.2158 -67850.5511 -564.4371 0.0000 0.0000 21872.5766 -27388.2958 309.0924 -49260.8723 -27217.2364 308.3865 179.9167 204.0623 309732.3992 4.1816 3.7311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48170000 LDB: ============= START OF LOAD BALANCING ============== 62718.4 LDB: ============== END OF LOAD BALANCING =============== 62718.4 LDB: =============== DONE WITH MIGRATION ================ 62718.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62718.7 LDB: Largest compute 280 load 0.044170 is 14.7% of average load 0.300294 LDB: Average compute 0.011360 is 3.8% of average load 0.300294 LDB: TIME 62718.7 LOAD: AVG 0.300294 MAX 0.323785 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62718.7 LOAD: AVG 0.300294 MAX 0.323785 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62718.7 LOAD: AVG 0.300294 MAX 0.31807 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62718.7 LDB: =============== DONE WITH MIGRATION ================ 62718.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48170500 155.484 -257.442 -204.151 -257.442 -627.527 -531.102 -204.151 -531.102 218.883 GPRESSURE: 48170500 155.146 -147.867 -247.494 -52.9023 -456.698 -504.051 -40.4897 -334.408 104.371 PRESSAVG: 48170500 15.4216 -20.8275 16.6061 -20.8275 -11.725 18.8927 16.6061 18.8927 33.7843 GPRESSAVG: 48170500 17.1891 -20.0215 15.4513 -22.8551 -10.4904 20.8119 15.9919 18.0949 33.799 TIMING: 48170500 CPU: 62720, 0.00893987/step Wall: 62720, 0.00893987/step, 4.54319 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48170500 1855.2819 10369.8991 6813.3503 89.6896 -67472.2480 -756.7278 0.0000 0.0000 21961.3381 -27139.4168 310.3468 -49100.7549 -26969.7858 310.2349 -84.3866 -65.7273 312334.9539 12.4936 13.4993 PRESSURE: 48171000 168.682 -217.73 73.3035 -217.73 545.42 614.165 73.3035 614.165 252.178 GPRESSURE: 48171000 380.268 -279.893 232.344 -210.298 316.087 577.596 -92.7508 501.276 318.044 PRESSAVG: 48171000 30.0594 51.1944 -12.6044 51.1944 8.28361 37.3668 -12.6044 37.3668 15.2145 GPRESSAVG: 48171000 30.5491 50.1224 -10.5222 51.5998 8.2559 37.439 -12.7214 36.1107 16.191 TIMING: 48171000 CPU: 62724.4, 0.00887229/step Wall: 62724.4, 0.00887229/step, 4.50761 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48171000 1831.2355 10376.1350 6855.9969 101.2011 -68056.1929 -475.5054 0.0000 0.0000 22089.2373 -27277.8925 312.1542 -49367.1298 -27107.7896 310.8410 322.0933 338.1330 310309.0711 17.8525 18.3320 PRESSURE: 48171500 -185.673 337.88 71.1452 337.88 906.839 -108.286 71.1452 -108.286 425.126 GPRESSURE: 48171500 -158.823 377.762 149.977 216.386 1060.35 -76.993 276.848 -84.8477 387.235 PRESSAVG: 48171500 18.3948 15.6895 -41.3293 15.6895 -23.9215 9.55978 -41.3293 9.55978 22.1026 GPRESSAVG: 48171500 18.5213 14.8684 -40.9948 15.0544 -22.4714 11.8685 -38.6457 9.71171 22.4734 TIMING: 48171500 CPU: 62728.9, 0.0088507/step Wall: 62728.9, 0.0088507/step, 4.49542 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48171500 1887.0185 10377.0334 6865.0838 88.6820 -68022.3747 -616.9040 0.0000 0.0000 21866.2290 -27555.2321 309.0027 -49421.4611 -27386.3552 309.2438 382.0970 429.5875 310609.9567 5.5253 6.1744 LDB: ============= START OF LOAD BALANCING ============== 62732.6 LDB: ============== END OF LOAD BALANCING =============== 62732.6 LDB: =============== DONE WITH MIGRATION ================ 62732.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62732.9 LDB: Largest compute 280 load 0.042073 is 14.0% of average load 0.299586 LDB: Average compute 0.011399 is 3.8% of average load 0.299586 LDB: TIME 62732.9 LOAD: AVG 0.299586 MAX 0.325796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62732.9 LOAD: AVG 0.299586 MAX 0.325796 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62732.9 LOAD: AVG 0.299586 MAX 0.315777 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62732.9 LDB: =============== DONE WITH MIGRATION ================ 62733 Info: useSync: 1 useProxySync: 0 PRESSURE: 48172000 401.414 240.114 -344.321 240.114 95.6456 -134.861 -344.321 -134.861 -72.3768 GPRESSURE: 48172000 457.254 180.976 -98.2312 418.772 71.8479 -112.666 -411.054 68.3646 10.9826 PRESSAVG: 48172000 -0.457578 -21.2811 -57.0772 -21.2811 34.4934 16.1977 -57.0772 16.1977 -1.47076 GPRESSAVG: 48172000 -0.784177 -22.9142 -55.6664 -20.6225 35.2193 15.3499 -58.9328 17.2154 0.069993 TIMING: 48172000 CPU: 62733.3, 0.00887056/step Wall: 62733.3, 0.00887056/step, 4.50427 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48172000 1875.8175 10338.9259 6795.6043 73.4023 -67685.1281 -637.2032 0.0000 0.0000 21814.4479 -27424.1334 308.2710 -49238.5813 -27255.3225 309.1997 141.5609 180.0281 310897.6603 10.8550 11.5017 PRESSURE: 48172500 95.2038 -296.553 -420.986 -296.553 -1030.3 -233.776 -420.986 -233.776 -502.615 GPRESSURE: 48172500 33.1654 -340.484 -317.016 -18.941 -848.906 -264.907 -339.642 -157.395 -570.083 PRESSAVG: 48172500 7.32937 -40.6044 -70.0487 -40.6044 -37.2388 25.5799 -70.0487 25.5799 1.93461 GPRESSAVG: 48172500 4.77597 -40.6314 -71.5254 -43.2878 -36.8679 29.2343 -69.4108 26.9628 1.65271 TIMING: 48172500 CPU: 62737.7, 0.00887925/step Wall: 62737.7, 0.00887924/step, 4.50745 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48172500 1934.4947 10256.8130 6878.8168 75.2814 -67748.7184 -645.2067 0.0000 0.0000 21844.5850 -27403.9342 308.6969 -49248.5192 -27234.0824 309.3042 -479.2375 -461.9411 311613.8109 -9.3249 -10.1464 PRESSURE: 48173000 -106.679 -35.8073 -119.083 -35.8073 -519.258 287.873 -119.083 287.873 40.4462 GPRESSURE: 48173000 103.206 80.8122 -106.364 166.714 -443.979 186.351 -143.534 102.836 -69.9062 PRESSAVG: 48173000 3.07135 61.741 -111.121 61.741 -14.2161 -4.96815 -111.121 -4.96815 14.968 GPRESSAVG: 48173000 2.66668 62.9476 -112.194 62.6802 -15.1317 -7.23803 -110.825 -3.74458 14.8009 TIMING: 48173000 CPU: 62742.2, 0.00888319/step Wall: 62742.2, 0.00888319/step, 4.50822 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48173000 1835.7664 10277.5001 6872.9304 81.4440 -67747.0425 -632.2927 0.0000 0.0000 21767.4374 -27544.2570 307.6066 -49311.6944 -27367.3796 308.6378 -195.1634 -136.8931 312160.2894 1.2744 0.7786 LDB: ============= START OF LOAD BALANCING ============== 62746.8 LDB: ============== END OF LOAD BALANCING =============== 62746.8 LDB: =============== DONE WITH MIGRATION ================ 62746.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62747.2 LDB: Largest compute 280 load 0.042354 is 14.1% of average load 0.300136 LDB: Average compute 0.011376 is 3.8% of average load 0.300136 LDB: TIME 62747.2 LOAD: AVG 0.300136 MAX 0.327859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62747.2 LOAD: AVG 0.300136 MAX 0.327859 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62747.2 LOAD: AVG 0.300136 MAX 0.316496 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62747.2 LDB: =============== DONE WITH MIGRATION ================ 62747.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48173500 704.428 24.612 -7.90357 24.612 555.121 138.579 -7.90357 138.579 134.009 GPRESSURE: 48173500 739.101 41.4927 -76.4269 19.4655 534.835 170.991 -52.0272 -106.083 210.161 PRESSAVG: 48173500 -12.2167 -30.1934 -34.2564 -30.1934 -10.3069 -16.0037 -34.2564 -16.0037 41.0568 GPRESSAVG: 48173500 -9.04079 -31.7539 -36.5293 -30.8424 -10.8212 -15.5538 -34.5741 -17.3643 40.1954 TIMING: 48173500 CPU: 62746.7, 0.00894691/step Wall: 62746.7, 0.00894691/step, 4.53932 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48173500 1904.7829 10215.3524 6851.6550 83.6341 -67939.6824 -532.0973 0.0000 0.0000 21929.5152 -27486.8399 309.8971 -49416.3552 -27315.9875 309.4792 464.5192 494.6988 309795.0500 6.1777 6.7778 PRESSURE: 48174000 -126.219 -9.71153 0.492777 -9.71153 -504.218 344.364 0.492777 344.364 -478.469 GPRESSURE: 48174000 -153.211 -48.7447 211.943 -107.125 -425.169 340.625 -70.6944 455.341 -466.087 PRESSAVG: 48174000 -25.7473 -72.9332 -20.4678 -72.9332 23.5435 23.2842 -20.4678 23.2842 6.91199 GPRESSAVG: 48174000 -26.3064 -72.7688 -22.1532 -71.8547 23.7078 23.6382 -21.2079 25.1276 6.77614 TIMING: 48174000 CPU: 62751.1, 0.00879926/step Wall: 62751.1, 0.00879926/step, 4.46318 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48174000 1870.4853 10302.5601 6828.8848 94.7443 -67628.7305 -827.2600 0.0000 0.0000 21889.2921 -27470.0239 309.3286 -49359.3160 -27295.2176 308.9966 -369.6357 -348.1556 311419.6807 1.5694 1.3925 PRESSURE: 48174500 110.155 -26.9034 -83.7478 -26.9034 -229.179 181.952 -83.7478 181.952 253.171 GPRESSURE: 48174500 151.319 -75.6158 -137.613 -53.9877 -197.584 243.798 4.74771 208.598 328.499 PRESSAVG: 48174500 -62.5835 -48.8499 -9.12546 -48.8499 9.7808 41.898 -9.12546 41.898 -10.7129 GPRESSAVG: 48174500 -60.1814 -47.5357 -9.52613 -51.7152 11.5437 42.782 -11.6298 39.1048 -11.3496 TIMING: 48174500 CPU: 62755.5, 0.00884427/step Wall: 62755.5, 0.00884427/step, 4.48478 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48174500 1858.6751 10359.1138 6869.8698 86.2398 -67926.2304 -553.0734 0.0000 0.0000 21761.0425 -27544.3628 307.5163 -49305.4054 -27384.8066 308.7618 44.7157 94.0779 311300.3504 -21.1719 -19.9958 LDB: ============= START OF LOAD BALANCING ============== 62761 LDB: ============== END OF LOAD BALANCING =============== 62761 LDB: =============== DONE WITH MIGRATION ================ 62761 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62761.3 LDB: Largest compute 280 load 0.041255 is 13.8% of average load 0.299746 LDB: Average compute 0.011364 is 3.8% of average load 0.299746 LDB: TIME 62761.3 LOAD: AVG 0.299746 MAX 0.332178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62761.3 LOAD: AVG 0.299746 MAX 0.332178 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62761.3 LOAD: AVG 0.299746 MAX 0.317684 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62761.3 LDB: =============== DONE WITH MIGRATION ================ 62761.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48175000 WRITING COORDINATES TO RESTART FILE AT STEP 48175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48175000 210.22 272.569 -9.54392 272.569 761.521 -151.929 -9.54392 -151.929 689.452 GPRESSURE: 48175000 317.813 378.732 -135.471 157.047 700.085 -324.234 68.018 31.8753 643.791 PRESSAVG: 48175000 -59.3321 -30.691 40.0888 -30.691 6.19619 20.5659 40.0888 20.5659 -35.7753 GPRESSAVG: 48175000 -58.7428 -30.5818 39.9323 -26.4639 6.07308 20.435 44.0319 21.3144 -34.9958 TIMING: 48175000 CPU: 62759.9, 0.00890932/step Wall: 62759.9, 0.00890933/step, 4.51653 hours remaining, 3763.257812 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: 48175000 1850.9067 10288.3007 6881.5874 71.1940 -67921.7173 -519.3012 0.0000 0.0000 22209.0583 -27139.9713 313.8474 -49349.0296 -26960.5216 309.6960 553.7311 553.8965 311267.1608 -29.6371 -29.2218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48175000 PRESSURE: 48175500 660.526 246.162 -166.585 246.162 265.627 -93.9016 -166.585 -93.9016 -371.097 GPRESSURE: 48175500 593.94 96.4439 -157.833 305.793 405.242 -15.4112 -301.606 -77.1941 -364.985 PRESSAVG: 48175500 -31.232 -41.678 40.9867 -41.678 77.5821 -16.93 40.9867 -16.93 4.21686 GPRESSAVG: 48175500 -31.7056 -42.6928 42.659 -40.7175 77.3511 -16.6104 37.0614 -15.374 3.0375 TIMING: 48175500 CPU: 62764.4, 0.00884232/step Wall: 62764.4, 0.00884232/step, 4.48134 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48175500 1882.8196 10322.8972 6824.7163 85.3794 -68008.6425 -550.6242 0.0000 0.0000 22000.2498 -27443.2044 310.8966 -49443.4542 -27273.9061 309.9061 185.0188 211.3991 311439.9330 16.8557 16.2277 PRESSURE: 48176000 242.182 17.2296 -289.402 17.2296 260.472 -335.599 -289.402 -335.599 -199.795 GPRESSURE: 48176000 140.59 -30.4313 -200.397 -5.68884 403.204 -403.579 -342.311 -14.2687 -131.569 PRESSAVG: 48176000 12.409 29.9541 -4.32678 29.9541 -2.09093 -0.632117 -4.32677 -0.632117 10.6286 GPRESSAVG: 48176000 10.723 30.7479 -3.78855 30.5433 -2.89982 -1.18096 -0.653679 -3.03045 12.7513 TIMING: 48176000 CPU: 62768.8, 0.00883937/step Wall: 62768.8, 0.00883937/step, 4.47862 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48176000 1869.3906 10360.1254 6866.5290 89.1994 -67685.6804 -694.1028 0.0000 0.0000 21848.3104 -27346.2285 308.7495 -49194.5388 -27176.1075 308.9595 100.9530 137.4082 310327.6331 6.9822 6.8582 PRESSURE: 48176500 458.168 -98.1135 348.078 -98.1135 350.082 -212.265 348.078 -212.265 405.695 GPRESSURE: 48176500 524.44 -188.276 318.93 -0.333602 321.193 -283.756 301.425 -164.453 436.458 PRESSAVG: 48176500 -20.2441 -41.107 -19.4282 -41.107 11.3612 16.4112 -19.4282 16.4112 -25.7351 GPRESSAVG: 48176500 -20.1957 -41.8463 -18.5694 -41.8165 12.2168 16.9189 -22.0489 18.587 -25.6101 TIMING: 48176500 CPU: 62773.3, 0.0089502/step Wall: 62773.3, 0.0089502/step, 4.53353 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48176500 1797.4598 10357.2257 6887.7019 91.9712 -67560.9992 -804.7848 0.0000 0.0000 21911.0296 -27320.3959 309.6358 -49231.4255 -27153.4327 309.6645 404.6485 427.3640 311406.0869 -11.5394 -11.1963 LDB: ============= START OF LOAD BALANCING ============== 62775.2 LDB: ============== END OF LOAD BALANCING =============== 62775.2 LDB: =============== DONE WITH MIGRATION ================ 62775.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62775.6 LDB: Largest compute 280 load 0.044137 is 14.8% of average load 0.299066 LDB: Average compute 0.011355 is 3.8% of average load 0.299066 LDB: TIME 62775.6 LOAD: AVG 0.299066 MAX 0.325746 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62775.6 LOAD: AVG 0.299066 MAX 0.325746 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62775.6 LOAD: AVG 0.299066 MAX 0.316523 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62775.6 LDB: =============== DONE WITH MIGRATION ================ 62775.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48177000 177.981 -179.297 -63.1389 -179.297 -123.122 120.309 -63.1389 120.309 307.607 GPRESSURE: 48177000 202.327 -315.853 46.5425 3.21555 -75.4106 85.3104 -128.088 83.2192 309.988 PRESSAVG: 48177000 19.3598 0.634589 9.39986 0.634589 31.879 -60.6399 9.39986 -60.6399 -17.7228 GPRESSAVG: 48177000 19.5112 1.98914 8.72447 2.53081 29.7653 -60.7331 9.54517 -59.2031 -18.4208 TIMING: 48177000 CPU: 62777.7, 0.00892427/step Wall: 62777.7, 0.00892427/step, 4.51915 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48177000 1832.0551 10332.1678 6921.2105 79.5337 -67890.8572 -477.4566 0.0000 0.0000 21713.2324 -27490.1143 306.8407 -49203.3467 -27320.0553 308.6917 120.8217 145.6346 310690.7482 11.1720 10.2853 PRESSURE: 48177500 -101.575 -250.993 485.902 -250.993 32.6855 539.375 485.902 539.375 -287.162 GPRESSURE: 48177500 -95.5703 -184.433 409.11 -345.321 94.0601 409.317 419.931 381.674 -372.594 PRESSAVG: 48177500 -17.3768 35.6107 45.379 35.6107 10.7146 1.81366 45.379 1.81366 33.5117 GPRESSAVG: 48177500 -15.3728 35.0218 44.4014 35.5461 11.4032 1.27455 46.0731 2.59916 33.355 TIMING: 48177500 CPU: 62782.1, 0.00885054/step Wall: 62782.1, 0.00885054/step, 4.48058 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48177500 1901.0260 10421.5980 6892.2205 78.3610 -67736.6570 -797.0056 0.0000 0.0000 21678.9743 -27561.4829 306.3565 -49240.4573 -27395.3821 308.4127 -118.6838 -124.7014 310558.1023 8.9498 9.7951 PRESSURE: 48178000 -19.6229 96.7894 -7.08443 96.7894 756.542 99.488 -7.08443 99.488 186.967 GPRESSURE: 48178000 130.752 49.5984 -0.71843 45.9661 744.858 88.8096 -30.0938 -3.97952 199.387 PRESSAVG: 48178000 -26.7715 13.5052 -52.8156 13.5052 48.4524 50.5778 -52.8156 50.5778 17.8999 GPRESSAVG: 48178000 -25.6397 13.7249 -53.6981 13.9886 47.2857 49.2189 -51.2969 51.6871 17.9495 TIMING: 48178000 CPU: 62786.6, 0.00889176/step Wall: 62786.6, 0.00889176/step, 4.50022 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48178000 1869.0823 10233.0251 6815.6998 78.9326 -67762.0976 -632.0489 0.0000 0.0000 21961.5920 -27435.8146 310.3503 -49397.4067 -27262.0175 309.3310 307.9618 358.3326 309785.4480 13.1936 13.1985 LDB: ============= START OF LOAD BALANCING ============== 62789.4 LDB: ============== END OF LOAD BALANCING =============== 62789.4 LDB: =============== DONE WITH MIGRATION ================ 62789.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62789.8 LDB: Largest compute 2532 load 0.039966 is 13.3% of average load 0.300665 LDB: Average compute 0.011377 is 3.8% of average load 0.300665 LDB: TIME 62789.8 LOAD: AVG 0.300665 MAX 0.324504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62789.8 LOAD: AVG 0.300665 MAX 0.324504 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62789.8 LOAD: AVG 0.300665 MAX 0.318502 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62789.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62789.8 PRESSURE: 48178500 -52.4966 462.23 -214.804 462.23 130.242 259.102 -214.804 259.102 755.948 GPRESSURE: 48178500 54.7494 287.474 -463.763 356.273 55.2443 233.576 -19.9702 228.678 791.631 PRESSAVG: 48178500 25.8268 7.29811 -31.3307 7.29811 -16.6056 46.216 -31.3307 46.216 -42.8343 GPRESSAVG: 48178500 25.6106 6.2679 -31.0237 7.85136 -16.5476 44.2932 -31.1459 47.0163 -44.1874 TIMING: 48178500 CPU: 62791, 0.00885004/step Wall: 62791, 0.00885004/step, 4.47787 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48178500 1854.6522 10294.5614 6817.5699 88.5355 -67566.0607 -745.6654 0.0000 0.0000 21830.9997 -27425.4074 308.5049 -49256.4071 -27246.2672 308.7282 277.8979 300.5417 311344.6406 -11.2043 -11.7082 PRESSURE: 48179000 -673.752 -66.7366 -11.0678 -66.7366 -159.186 277.055 -11.0678 277.055 -1059.29 GPRESSURE: 48179000 -624.904 -113.413 51.0626 9.54748 -67.9353 216.395 11.6115 159.533 -1015.6 PRESSAVG: 48179000 14.2053 -4.30149 -61.1282 -4.30149 6.23198 -25.578 -61.1282 -25.578 18.1209 GPRESSAVG: 48179000 12.4032 -4.29693 -62.2778 -5.93126 5.77289 -25.1667 -61.0741 -25.7019 16.8417 TIMING: 48179000 CPU: 62795.4, 0.00884235/step Wall: 62795.4, 0.00884234/step, 4.47275 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48179000 1903.9315 10318.0924 6848.6974 89.7167 -67689.9140 -827.2481 0.0000 0.0000 21984.2719 -27372.4523 310.6708 -49356.7242 -27207.0323 308.6925 -630.7421 -569.4791 310013.1079 12.8527 11.6726 PRESSURE: 48179500 -60.4248 90.857 -127.399 90.857 206.378 216.344 -127.399 216.344 738.329 GPRESSURE: 48179500 66.6811 207.341 -177.866 -129.586 201.821 126.283 -144.938 104.525 614.022 PRESSAVG: 48179500 -18.5081 -1.22233 6.49673 -1.22233 -4.65602 -14.4043 6.49673 -14.4043 -11.8951 GPRESSAVG: 48179500 -20.4531 -0.757469 6.85908 -0.430214 -6.15223 -15.0611 5.05888 -12.8195 -12.5749 TIMING: 48179500 CPU: 62799.9, 0.00884283/step Wall: 62799.9, 0.00884283/step, 4.47177 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48179500 1874.0937 10322.4505 6832.3589 82.3042 -67644.3546 -553.8874 0.0000 0.0000 21763.4291 -27323.6057 307.5500 -49087.0347 -27165.4371 309.2052 294.7605 294.1749 310962.8015 -11.6864 -13.0601 LDB: ============= START OF LOAD BALANCING ============== 62803.6 LDB: ============== END OF LOAD BALANCING =============== 62803.6 LDB: =============== DONE WITH MIGRATION ================ 62803.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62803.9 LDB: Largest compute 280 load 0.041103 is 13.7% of average load 0.299385 LDB: Average compute 0.011348 is 3.8% of average load 0.299385 LDB: TIME 62803.9 LOAD: AVG 0.299385 MAX 0.326016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62803.9 LOAD: AVG 0.299385 MAX 0.326016 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62803.9 LOAD: AVG 0.299385 MAX 0.317069 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62803.9 LDB: =============== DONE WITH MIGRATION ================ 62803.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48180000 WRITING COORDINATES TO RESTART FILE AT STEP 48180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48180000 -138.715 -73.1909 372.202 -73.1909 -176.875 -22.8455 372.202 -22.8455 419.293 GPRESSURE: 48180000 -120.953 -61.309 460.247 201.873 -123.981 -45.5575 254.074 -49.4967 396.221 PRESSAVG: 48180000 13.2156 79.4662 -40.5209 79.4662 -22.4318 7.44255 -40.5209 7.44255 46.282 GPRESSAVG: 48180000 12.0831 79.882 -41.0264 79.6214 -21.8378 8.12045 -43.0081 6.77234 46.5836 TIMING: 48180000 CPU: 62804.3, 0.00893187/step Wall: 62804.3, 0.00893187/step, 4.51556 hours remaining, 3763.257812 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: 48180000 1870.8623 10281.7569 6832.4381 87.2493 -67869.3349 -558.5321 0.0000 0.0000 22053.8298 -27301.7306 311.6538 -49355.5604 -27135.7069 309.6521 34.5679 50.4292 310120.1616 12.3553 12.2763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48180000 PRESSURE: 48180500 17.9006 -119.095 -117.962 -119.095 -86.3755 -98.2161 -117.962 -98.2161 260.371 GPRESSURE: 48180500 -50.3012 -137.884 -140.955 -226.06 -53.7115 -124.14 39.4007 -24.753 366.239 PRESSAVG: 48180500 9.45593 -23.0707 27.1088 -23.0707 -25.9936 -12.5791 27.1088 -12.5791 2.75304 GPRESSAVG: 48180500 9.86352 -25.4858 26.1844 -22.2874 -25.262 -13.7561 28.7509 -15.5164 2.81923 TIMING: 48180500 CPU: 62808.8, 0.00886608/step Wall: 62808.8, 0.00886607/step, 4.48106 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48180500 1895.9998 10348.3566 6837.7981 79.7913 -67417.8084 -948.4221 0.0000 0.0000 21911.8172 -27292.4675 309.6470 -49204.2848 -27123.0876 310.0255 63.9654 87.4088 309541.1267 -4.5949 -4.1931 PRESSURE: 48181000 197.88 172.526 24.9356 172.526 121.421 -1.55328 24.9356 -1.55328 -633.286 GPRESSURE: 48181000 23.2034 86.9895 -18.4601 -19.337 214.85 46.8802 15.7274 -5.7235 -500.475 PRESSAVG: 48181000 19.5193 11.9514 -24.3713 11.9514 -2.28452 67.7233 -24.3713 67.7233 31.7536 GPRESSAVG: 48181000 18.5842 10.9044 -22.6362 12.1354 -2.43822 66.6823 -24.2022 68.7625 30.4218 TIMING: 48181000 CPU: 62813.2, 0.00887008/step Wall: 62813.2, 0.00887008/step, 4.48185 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48181000 1883.2709 10267.2892 6866.2416 91.7442 -67569.4404 -691.7045 0.0000 0.0000 21817.2433 -27335.3556 308.3105 -49152.5989 -27153.8501 309.9139 -104.6615 -87.4737 309824.5542 16.3295 15.5226 LDB: ============= START OF LOAD BALANCING ============== 62817.8 LDB: ============== END OF LOAD BALANCING =============== 62817.8 LDB: =============== DONE WITH MIGRATION ================ 62817.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62818.2 LDB: Largest compute 280 load 0.042073 is 14.0% of average load 0.300850 LDB: Average compute 0.011381 is 3.8% of average load 0.300850 LDB: TIME 62818.2 LOAD: AVG 0.30085 MAX 0.325881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62818.2 LOAD: AVG 0.30085 MAX 0.325881 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62818.2 LOAD: AVG 0.30085 MAX 0.318797 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62818.2 LDB: =============== DONE WITH MIGRATION ================ 62818.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48181500 -3.3113 -36.0468 -104.715 -36.0468 -343.673 570.947 -104.715 570.947 138.117 GPRESSURE: 48181500 18.5197 24.1373 -73.6437 -74.2978 -351.865 405.22 -110.141 463.818 156.89 PRESSAVG: 48181500 -0.0626845 -38.4451 -7.13874 -38.4451 29.2172 31.3672 -7.13874 31.3672 -13.1092 GPRESSAVG: 48181500 1.16324 -37.8808 -5.7863 -36.9811 29.2452 29.8592 -8.13652 31.4123 -12.66 TIMING: 48181500 CPU: 62817.7, 0.00895118/step Wall: 62817.7, 0.00895117/step, 4.52159 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48181500 1823.3970 10206.9315 6847.7120 82.7599 -67881.2794 -682.9455 0.0000 0.0000 21753.7605 -27849.6641 307.4134 -49603.4246 -27677.3212 308.0309 -69.6226 -58.8182 309978.2585 5.3484 5.9161 PRESSURE: 48182000 -315.529 386.907 -25.4691 386.907 -119.146 187.902 -25.4691 187.902 -194.367 GPRESSURE: 48182000 -244.834 436.113 87.6507 158.898 -140.798 27.1154 76.9047 266.576 -180.11 PRESSAVG: 48182000 35.7392 -50.663 8.439 -50.663 28.6546 30.9663 8.439 30.9663 24.3898 GPRESSAVG: 48182000 35.0977 -49.6972 7.70324 -52.8773 26.4965 30.7245 9.42847 29.5421 24.5599 TIMING: 48182000 CPU: 62822.1, 0.00896582/step Wall: 62822.1, 0.00896582/step, 4.52774 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48182000 1869.5655 10333.9799 6877.3478 79.9286 -67617.9388 -769.9674 0.0000 0.0000 21969.4584 -27257.6260 310.4615 -49227.0844 -27087.1030 309.0607 -209.6806 -188.5804 310631.2998 29.5945 28.7181 PRESSURE: 48182500 -68.1959 -147.161 -64.6798 -147.161 -265.727 -163.897 -64.6798 -163.897 -330.463 GPRESSURE: 48182500 -150.774 -141.495 -56.9278 -200.856 -250.134 -199.18 -145.181 -181.442 -265.672 PRESSAVG: 48182500 -24.5092 -59.1752 10.9014 -59.1752 11.6661 24.2671 10.9014 24.2671 -8.13076 GPRESSAVG: 48182500 -24.5058 -59.8859 10.7736 -59.915 12.1912 23.046 11.3762 24.8556 -7.0486 TIMING: 48182500 CPU: 62826.6, 0.00888716/step Wall: 62826.6, 0.00888716/step, 4.48678 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48182500 1847.8870 10301.6686 6860.4878 83.4606 -67747.8311 -727.4307 0.0000 0.0000 21952.9884 -27428.7693 310.2288 -49381.7577 -27267.1356 309.0148 -221.4620 -222.1931 311230.8890 -6.9913 -6.4544 LDB: ============= START OF LOAD BALANCING ============== 62832.1 LDB: ============== END OF LOAD BALANCING =============== 62832.1 LDB: =============== DONE WITH MIGRATION ================ 62832.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62832.5 LDB: Largest compute 280 load 0.040136 is 13.4% of average load 0.299248 LDB: Average compute 0.011342 is 3.8% of average load 0.299248 LDB: TIME 62832.5 LOAD: AVG 0.299248 MAX 0.32253 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62832.5 LOAD: AVG 0.299248 MAX 0.32253 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62832.5 LOAD: AVG 0.299248 MAX 0.317013 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62832.5 LDB: =============== DONE WITH MIGRATION ================ 62832.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48183000 312.207 -329.374 -173.529 -329.374 -334.853 -36.1946 -173.529 -36.1946 -501.457 GPRESSURE: 48183000 324.267 -592.417 -36.1132 -320.092 -503.2 -120.597 -129.304 -58.0258 -243.829 PRESSAVG: 48183000 6.96608 10.8414 -43.1735 10.8414 1.32937 -15.2347 -43.1735 -15.2347 -2.30058 GPRESSAVG: 48183000 10.2721 9.28116 -42.3631 14.0709 0.433727 -14.1473 -41.8225 -16.4788 -1.89611 TIMING: 48183000 CPU: 62831.1, 0.00892643/step Wall: 62831.1, 0.00892643/step, 4.50537 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48183000 1874.0037 10305.2043 6863.2326 83.7961 -67907.1402 -459.6064 0.0000 0.0000 21850.6942 -27389.8157 308.7832 -49240.5099 -27219.3074 309.5375 -174.7011 -140.9207 311559.4645 1.9983 2.9366 PRESSURE: 48183500 -29.72 235.105 -300.331 235.105 -498.205 11.5784 -300.331 11.5784 -281.651 GPRESSURE: 48183500 -117.181 98.2752 -309.993 346.695 -407.152 91.5153 -395.383 -49.5822 -296.891 PRESSAVG: 48183500 24.6469 -9.12046 3.51518 -9.12046 -18.3011 44.2764 3.51518 44.2764 5.01111 GPRESSAVG: 48183500 24.0516 -8.50793 3.8491 -12.9401 -19.3428 42.7023 1.73496 46.3785 6.71858 TIMING: 48183500 CPU: 62835.5, 0.0089886/step Wall: 62835.5, 0.0089886/step, 4.5355 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48183500 1836.8052 10301.8092 6901.2541 79.2681 -67885.0594 -521.8504 0.0000 0.0000 21948.4236 -27339.3496 310.1643 -49287.7732 -27164.5181 309.1154 -269.8585 -273.7415 311041.0920 3.7856 3.8091 PRESSURE: 48184000 103.909 177.886 -126.394 177.886 219.841 -338.454 -126.394 -338.454 -256.078 GPRESSURE: 48184000 80.2288 66.5745 -62.4046 88.0232 299.451 -174.818 -129.718 -315.275 -206.473 PRESSAVG: 48184000 22.6371 32.3458 20.9259 32.3458 10.0111 17.0377 20.9259 17.0377 -17.8009 GPRESSAVG: 48184000 20.661 33.0892 20.1739 33.5517 9.79975 17.4254 21.6557 14.0449 -18.1741 TIMING: 48184000 CPU: 62840, 0.00897559/step Wall: 62840, 0.00897559/step, 4.52768 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48184000 1868.8411 10233.0428 6852.3207 84.1969 -67969.5497 -660.3937 0.0000 0.0000 22210.1484 -27381.3934 313.8628 -49591.5418 -27211.4065 309.0321 22.5576 57.7358 311091.8866 4.9491 4.0956 PRESSURE: 48184500 51.1248 230.744 204.063 230.744 -77.995 -137.119 204.063 -137.119 -151.12 GPRESSURE: 48184500 186.68 224.328 117.342 109.048 -71.3333 -40.7137 124.168 -157.622 -194.711 PRESSAVG: 48184500 41.9246 -26.5082 35.3935 -26.5082 -38.9738 -53.8754 35.3935 -53.8754 -46.0054 GPRESSAVG: 48184500 41.0892 -26.2295 36.4726 -25.5217 -39.1407 -52.0143 33.9551 -54.8845 -45.8675 TIMING: 48184500 CPU: 62844.5, 0.00890047/step Wall: 62844.5, 0.00890047/step, 4.48855 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48184500 1868.3557 10239.0766 6884.6953 79.1133 -67854.4020 -639.1734 0.0000 0.0000 21968.6270 -27453.7074 310.4498 -49422.3344 -27278.7483 309.8833 -59.3302 -26.4547 311236.7554 -14.3515 -14.6397 LDB: ============= START OF LOAD BALANCING ============== 62846.4 LDB: ============== END OF LOAD BALANCING =============== 62846.4 LDB: =============== DONE WITH MIGRATION ================ 62846.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62846.8 LDB: Largest compute 113 load 0.039937 is 13.4% of average load 0.298366 LDB: Average compute 0.011362 is 3.8% of average load 0.298366 LDB: TIME 62846.8 LOAD: AVG 0.298366 MAX 0.3241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62846.8 LOAD: AVG 0.298366 MAX 0.3241 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62846.8 LOAD: AVG 0.298366 MAX 0.316118 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62846.8 LDB: =============== DONE WITH MIGRATION ================ 62846.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48185000 WRITING COORDINATES TO RESTART FILE AT STEP 48185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48185000 230.755 136.271 379.596 136.271 298.341 -247.316 379.596 -247.316 -50.428 GPRESSURE: 48185000 220.305 501.974 545.231 20.8357 268.044 -52.3536 385.141 -452.486 148.336 PRESSAVG: 48185000 -49.6777 58.2658 -37.4402 58.2658 50.8709 10.4584 -37.4402 10.4584 -8.69287 GPRESSAVG: 48185000 -48.7294 60.0565 -37.0163 59.1054 49.6369 10.8545 -36.2113 7.62804 -9.36033 TIMING: 48185000 CPU: 62849, 0.00893514/step Wall: 62849, 0.00893514/step, 4.5048 hours remaining, 3763.257812 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: 48185000 1894.8045 10467.2798 6860.3716 98.7711 -67650.4552 -588.9126 0.0000 0.0000 21886.5186 -27031.6222 309.2894 -48918.1409 -26863.4363 310.4909 159.5560 212.2285 310049.5002 -2.4999 -2.8176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48185000 PRESSURE: 48185500 -399.559 406.152 -150.029 406.152 146.863 -178.641 -150.029 -178.641 -959.16 GPRESSURE: 48185500 -238.082 325.943 -187.361 317.726 194.799 -77.3482 -54.9895 -310.006 -1040.04 PRESSAVG: 48185500 20.6131 19.0943 -21.7874 19.0943 -12.2736 7.88161 -21.7874 7.88161 1.90676 GPRESSAVG: 48185500 20.2966 18.8488 -22.2547 18.0272 -12.9371 8.46846 -22.5776 6.05269 0.907517 TIMING: 48185500 CPU: 62853.4, 0.00895797/step Wall: 62853.4, 0.00895797/step, 4.51507 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48185500 1872.5948 10408.9536 6822.5497 79.7796 -67737.0181 -706.0448 0.0000 0.0000 22056.2169 -27202.9684 311.6875 -49259.1852 -27037.3946 310.8222 -403.9519 -361.1064 309547.9741 3.4154 2.7557 PRESSURE: 48186000 415.25 -144.753 -125.333 -144.753 -51.6571 -731.271 -125.333 -731.271 -690.82 GPRESSURE: 48186000 326.467 -118.934 -209.364 -119.62 54.0839 -801.865 -352.19 -496.36 -666.383 PRESSAVG: 48186000 -27.8549 -24.8214 21.3164 -24.8214 -35.7148 38.1282 21.3164 38.1282 -15.5299 GPRESSAVG: 48186000 -27.8059 -25.3019 22.8619 -24.2925 -36.8292 38.9834 22.3564 39.524 -15.5597 TIMING: 48186000 CPU: 62857.9, 0.00900072/step Wall: 62857.9, 0.00900072/step, 4.53536 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48186000 1842.8112 10438.4565 6852.7365 87.9878 -67656.5661 -643.5663 0.0000 0.0000 21959.7561 -27118.3843 310.3244 -49078.1404 -26941.6964 311.3007 -109.0757 -95.2773 310972.3866 -26.3665 -26.7316 LDB: ============= START OF LOAD BALANCING ============== 62860.8 LDB: ============== END OF LOAD BALANCING =============== 62860.8 LDB: =============== DONE WITH MIGRATION ================ 62860.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62861.1 LDB: Largest compute 280 load 0.041519 is 13.9% of average load 0.299698 LDB: Average compute 0.011385 is 3.8% of average load 0.299698 LDB: TIME 62861.1 LOAD: AVG 0.299698 MAX 0.323375 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62861.1 LOAD: AVG 0.299698 MAX 0.323375 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62861.2 LOAD: AVG 0.299698 MAX 0.31714 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62861.2 LDB: =============== DONE WITH MIGRATION ================ 62861.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48186500 40.9258 -86.2102 -100.387 -86.2102 221.326 -336.765 -100.387 -336.765 -101.425 GPRESSURE: 48186500 61.8449 -191.974 -180.393 -25.3548 244.802 -352.801 226.96 -262.935 -96.5283 PRESSAVG: 48186500 -21.1097 45.4165 42.8466 45.4165 58.5647 25.2445 42.8466 25.2445 1.27947 GPRESSAVG: 48186500 -23.4893 43.9791 41.8053 45.0053 57.4117 24.7074 42.6501 24.5389 2.24435 TIMING: 48186500 CPU: 62862.4, 0.00896031/step Wall: 62862.4, 0.00896031/step, 4.51376 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48186500 1824.2375 10462.0670 6826.4029 88.2581 -67918.4631 -495.1307 0.0000 0.0000 21794.1217 -27418.5065 307.9837 -49212.6282 -27253.6090 310.1931 53.6089 70.0394 311062.6428 12.9115 12.0556 PRESSURE: 48187000 -168.473 -73.5666 -424.221 -73.5666 56.2082 -117.376 -424.221 -117.376 -290.892 GPRESSURE: 48187000 -164.727 -117.456 -380.836 -155.917 148.028 -109.254 -383.719 -263.843 -308.363 PRESSAVG: 48187000 -17.1575 17.1202 47.143 17.1202 58.0973 15.1944 47.143 15.1944 67.7088 GPRESSAVG: 48187000 -17.6192 18.3549 46.9437 17.1965 57.7185 13.9813 47.5923 16.8669 66.7895 TIMING: 48187000 CPU: 62866.9, 0.00893176/step Wall: 62866.9, 0.00893176/step, 4.49814 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48187000 1910.3747 10356.2203 6809.7815 80.6221 -67634.3029 -764.3104 0.0000 0.0000 21842.4218 -27399.1929 308.6663 -49241.6147 -27225.9888 309.2157 -134.3854 -108.3540 311330.0073 36.2162 35.6296 PRESSURE: 48187500 -913.465 48.7722 -45.7876 48.7722 -32.2581 -94.3693 -45.7876 -94.3693 -489.455 GPRESSURE: 48187500 -793.32 -1.57902 -118.266 -62.3064 -124.007 -159.411 16.9941 -54.8158 -431.391 PRESSAVG: 48187500 6.15533 35.1087 44.3116 35.1087 4.51393 44.8912 44.3116 44.8912 -3.73095 GPRESSAVG: 48187500 5.93907 34.723 44.8166 35.7242 2.71414 44.4788 45.177 43.4336 -4.7665 TIMING: 48187500 CPU: 62871.3, 0.00888576/step Wall: 62871.3, 0.00888575/step, 4.47373 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48187500 1798.2519 10282.9102 6848.0881 84.9620 -67806.1992 -724.6404 0.0000 0.0000 22129.0966 -27387.5308 312.7174 -49516.6274 -27215.8088 310.3126 -478.3927 -449.5727 310761.5825 2.3128 1.2956 LDB: ============= START OF LOAD BALANCING ============== 62875.1 LDB: ============== END OF LOAD BALANCING =============== 62875.1 LDB: =============== DONE WITH MIGRATION ================ 62875.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62875.4 LDB: Largest compute 280 load 0.043755 is 14.6% of average load 0.300490 LDB: Average compute 0.011377 is 3.8% of average load 0.300490 LDB: TIME 62875.4 LOAD: AVG 0.30049 MAX 0.323892 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62875.4 LOAD: AVG 0.30049 MAX 0.323892 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62875.4 LOAD: AVG 0.30049 MAX 0.317811 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62875.4 LDB: =============== DONE WITH MIGRATION ================ 62875.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48188000 331.371 -357.686 -10.6063 -357.686 -406.775 -351.452 -10.6063 -351.452 754.877 GPRESSURE: 48188000 420.873 -117.809 -6.32539 -436.442 -293.705 -98.3138 12.9044 -252.038 657.83 PRESSAVG: 48188000 -2.98925 22.8051 -56.7559 22.8051 53.665 3.949 -56.7559 3.949 29.5324 GPRESSAVG: 48188000 -2.14187 24.3526 -56.4932 19.1831 53.465 4.39393 -55.5693 3.22367 31.6472 TIMING: 48188000 CPU: 62875.8, 0.00894045/step Wall: 62875.8, 0.00894045/step, 4.50003 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48188000 1878.5786 10399.5549 6866.2495 85.6013 -68022.1762 -387.8050 0.0000 0.0000 21837.0020 -27342.9949 308.5897 -49179.9969 -27172.8028 309.3622 226.4907 261.6663 309814.2891 26.7360 27.6568 PRESSURE: 48188500 -173.648 193.293 -189.814 193.293 393.499 -473.911 -189.814 -473.911 556.151 GPRESSURE: 48188500 -188.046 101.953 -115.834 107.847 467.011 -498.864 -174.377 -613.199 555.543 PRESSAVG: 48188500 -18.7091 4.99122 -49.3224 4.99122 28.067 51.4797 -49.3224 51.4797 14.1368 GPRESSAVG: 48188500 -17.7865 3.49159 -47.8687 4.38406 28.7634 49.521 -48.8254 52.1071 16.19 TIMING: 48188500 CPU: 62880.2, 0.00883701/step Wall: 62880.2, 0.00883701/step, 4.44673 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48188500 1847.2239 10370.1861 6910.8615 82.4493 -67789.6719 -650.7601 0.0000 0.0000 21915.9287 -27313.7825 309.7051 -49229.7112 -27147.6889 310.6998 258.6675 278.1695 310230.1457 7.8316 9.0556 PRESSURE: 48189000 280.143 -377.78 -126.526 -377.78 468.644 -364.795 -126.526 -364.795 -506.055 GPRESSURE: 48189000 225.977 -212.979 -225.656 -225.842 630.621 -433.847 -180.972 -226.588 -588.453 PRESSAVG: 48189000 -30.5623 39.5467 -82.8587 39.5467 51.8746 23.4732 -82.8587 23.4732 -4.768 GPRESSAVG: 48189000 -31.5252 38.1045 -84.2475 38.4673 51.3017 22.1448 -80.4156 23.8302 -5.20821 TIMING: 48189000 CPU: 62884.6, 0.00886887/step Wall: 62884.6, 0.00886887/step, 4.46154 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48189000 1846.1631 10293.4684 6842.4984 81.6735 -67763.5897 -582.7670 0.0000 0.0000 21898.8465 -27383.7068 309.4637 -49282.5533 -27221.1643 310.0275 80.9106 89.3818 310816.0479 5.5148 4.8561 LDB: ============= START OF LOAD BALANCING ============== 62889.3 LDB: ============== END OF LOAD BALANCING =============== 62889.3 LDB: =============== DONE WITH MIGRATION ================ 62889.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62889.6 LDB: Largest compute 280 load 0.039864 is 13.3% of average load 0.300249 LDB: Average compute 0.011396 is 3.8% of average load 0.300249 LDB: TIME 62889.6 LOAD: AVG 0.300249 MAX 0.328749 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62889.6 LOAD: AVG 0.300249 MAX 0.328749 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62889.6 LOAD: AVG 0.300249 MAX 0.317978 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62889.6 LDB: =============== DONE WITH MIGRATION ================ 62889.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48189500 -263.06 106.944 136.031 106.944 261.991 114.496 136.031 114.496 7.12729 GPRESSURE: 48189500 -156.716 -20.6412 149.803 -13.8063 95.794 96.7549 -5.47419 250.254 81.1203 PRESSAVG: 48189500 -42.9063 -1.17953 -36.7187 -1.17953 29.2375 14.1705 -36.7187 14.1705 20.0151 GPRESSAVG: 48189500 -44.3147 1.34422 -36.0995 1.13832 28.1709 14.0561 -35.8286 15.3852 20.7159 TIMING: 48189500 CPU: 62889.1, 0.00888939/step Wall: 62889.1, 0.0088894/step, 4.47063 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48189500 1849.6530 10425.1910 6866.7310 91.1239 -67912.0023 -524.4435 0.0000 0.0000 22255.4342 -26948.3128 314.5028 -49203.7469 -26785.8527 311.0268 2.0195 6.7329 311078.7449 2.1154 1.5240 WRITING COORDINATES TO DCD FILE AT STEP 48190000 WRITING COORDINATES TO RESTART FILE AT STEP 48190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48190000 -230.72 -230.815 59.5597 -230.815 -791.838 120.585 59.5597 120.585 -772.223 GPRESSURE: 48190000 -275.186 -61.4766 116.519 -341.951 -741.433 160.741 94.4536 45.1371 -749.601 PRESSAVG: 48190000 5.18758 86.0725 -30.2149 86.0725 -30.1475 52.8498 -30.2149 52.8498 27.1071 GPRESSAVG: 48190000 5.0792 87.2061 -29.541 84.2319 -30.5334 54.5439 -30.6258 49.833 23.9607 TIMING: 48190000 CPU: 62893.6, 0.00895048/step Wall: 62893.6, 0.00895048/step, 4.5001 hours remaining, 3763.257812 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: 48190000 1887.7252 10376.0088 6864.3404 79.0735 -67811.3469 -488.1672 0.0000 0.0000 22184.3078 -26908.0583 313.4977 -49092.3661 -26724.1408 312.4426 -598.2603 -588.7401 312442.0342 0.7157 -0.4978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48190000 PRESSURE: 48190500 719.839 -252.944 -144.705 -252.944 123.54 339.269 -144.705 339.269 237.905 GPRESSURE: 48190500 645.026 -230.946 -226.381 -348.645 199.482 248.377 -171.438 343.187 263.964 PRESSAVG: 48190500 26.6192 -4.43586 -33.5455 -4.43586 -21.3639 7.46844 -33.5455 7.46844 -14.4847 GPRESSAVG: 48190500 28.5815 -3.7935 -33.0968 -4.21799 -21.5144 4.8896 -31.4677 8.78749 -13.3949 TIMING: 48190500 CPU: 62898, 0.00895379/step Wall: 62898, 0.00895379/step, 4.50052 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48190500 1886.2747 10352.4175 6820.9138 80.2393 -67702.0804 -557.2957 0.0000 0.0000 21910.4592 -27209.0716 309.6278 -49119.5309 -27035.5129 311.7530 360.4281 369.4904 311019.0559 -3.0765 -2.1092 LDB: ============= START OF LOAD BALANCING ============== 62903.6 LDB: ============== END OF LOAD BALANCING =============== 62903.6 LDB: =============== DONE WITH MIGRATION ================ 62903.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62903.9 LDB: Largest compute 2533 load 0.038797 is 12.9% of average load 0.300169 LDB: Average compute 0.011379 is 3.8% of average load 0.300169 LDB: TIME 62904 LOAD: AVG 0.300169 MAX 0.321019 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62904 LOAD: AVG 0.300169 MAX 0.321019 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62904 LOAD: AVG 0.300169 MAX 0.317527 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62904 LDB: =============== DONE WITH MIGRATION ================ 62904 Info: useSync: 1 useProxySync: 0 PRESSURE: 48191000 227.237 241.956 8.27818 241.956 242.538 171.283 8.27818 171.283 717.679 GPRESSURE: 48191000 400.209 123.31 -41.0081 227.757 117.604 -77.9596 -184.685 163.459 731.149 PRESSAVG: 48191000 48.7564 -7.50438 33.6557 -7.50438 22.5622 -71.0318 33.6557 -71.0318 48.4213 GPRESSAVG: 48191000 50.1939 -11.6359 33.6768 -4.73774 23.0327 -69.374 33.6191 -70.0368 49.2456 TIMING: 48191000 CPU: 62902.5, 0.00900719/step Wall: 62902.5, 0.00900719/step, 4.52611 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48191000 1874.1551 10292.9561 6873.0696 90.6963 -67902.1360 -467.7587 0.0000 0.0000 22084.8141 -27154.2035 312.0917 -49239.0175 -26989.8406 310.1552 395.8182 416.3207 309670.8478 39.9133 40.8241 PRESSURE: 48191500 -444.526 -270.06 -374.897 -270.06 -339.389 -302.793 -374.897 -302.793 -228.098 GPRESSURE: 48191500 -442.527 -187.312 -469.173 -251.129 -390.566 -173.949 -343.729 -335.274 -121.844 PRESSAVG: 48191500 31.9759 -35.6135 -53.1782 -35.6135 -7.92101 33.1355 -53.1782 33.1355 28.3105 GPRESSAVG: 48191500 30.7844 -32.8954 -53.8744 -37.3358 -7.89185 35.1259 -53.6031 31.3315 28.2429 TIMING: 48191500 CPU: 62907, 0.00884608/step Wall: 62907, 0.00884608/step, 4.44393 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48191500 1865.2207 10311.8638 6873.1446 82.6691 -67807.6120 -648.7692 0.0000 0.0000 21908.4199 -27415.0630 309.5989 -49323.4829 -27250.4283 309.7057 -337.3375 -318.3122 311011.2372 17.4552 17.0452 PRESSURE: 48192000 -310.761 -173.258 -81.6451 -173.258 -256.336 225.188 -81.6451 225.188 -89.3416 GPRESSURE: 48192000 -333.894 -211.739 -252.858 -2.73152 -258.828 250.787 -265.317 339.701 44.8184 PRESSAVG: 48192000 112.778 -39.3798 -51.803 -39.3798 -83.4999 -44.1031 -51.803 -44.1031 -0.0196749 GPRESSAVG: 48192000 115.422 -41.838 -50.5215 -39.78 -84.5937 -43.1152 -53.9513 -42.6384 -1.34781 TIMING: 48192000 CPU: 62911.4, 0.00882289/step Wall: 62911.4, 0.00882289/step, 4.43105 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48192000 1860.8911 10292.2942 6853.5308 81.7210 -67892.2316 -590.7712 0.0000 0.0000 22016.4707 -27378.0950 311.1259 -49394.5657 -27205.1442 310.1955 -218.8128 -182.6345 309967.9292 9.7528 9.8269 PRESSURE: 48192500 -208.685 -293.241 267.022 -293.241 -429.831 37.963 267.022 37.963 -654.781 GPRESSURE: 48192500 -176.597 -253.851 300.117 -399.214 -368.415 125.138 243.683 140.127 -707.958 PRESSAVG: 48192500 65.1368 -47.5903 -9.23925 -47.5903 -9.11199 40.8386 -9.23925 40.8386 0.0615759 GPRESSAVG: 48192500 64.2727 -46.3974 -6.93165 -46.7363 -9.2514 41.7245 -8.25125 42.5433 -1.9258 TIMING: 48192500 CPU: 62915.8, 0.0088562/step Wall: 62915.8, 0.0088562/step, 4.44655 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48192500 1911.9328 10458.5753 6856.7676 71.6740 -67600.3371 -762.8925 0.0000 0.0000 22122.2901 -26941.9897 312.6213 -49064.2798 -26765.8372 310.0055 -431.0991 -417.6569 310966.0442 18.6955 17.6985 LDB: ============= START OF LOAD BALANCING ============== 62917.8 LDB: ============== END OF LOAD BALANCING =============== 62917.8 LDB: =============== DONE WITH MIGRATION ================ 62917.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62918.1 LDB: Largest compute 280 load 0.041813 is 14.0% of average load 0.299275 LDB: Average compute 0.011363 is 3.8% of average load 0.299275 LDB: TIME 62918.1 LOAD: AVG 0.299275 MAX 0.322147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62918.1 LOAD: AVG 0.299275 MAX 0.322147 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62918.1 LOAD: AVG 0.299275 MAX 0.317052 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62918.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 62918.1 PRESSURE: 48193000 350.824 -21.7371 -13.4687 -21.7371 -30.4318 127.446 -13.4687 127.446 297.673 GPRESSURE: 48193000 322.092 34.9725 120.053 -73.1401 -7.354 42.748 -193.932 77.9283 414.875 PRESSAVG: 48193000 42.146 24.8762 -44.1768 24.8762 -74.2376 -26.9824 -44.1768 -26.9824 5.95039 GPRESSAVG: 48193000 43.0256 22.9666 -45.1485 25.8573 -74.405 -25.9995 -45.2299 -28.2493 6.07495 TIMING: 48193000 CPU: 62920.3, 0.00892564/step Wall: 62920.3, 0.00892564/step, 4.48018 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48193000 1903.6940 10309.5092 6913.4502 90.7812 -67983.0448 -329.2219 0.0000 0.0000 21835.9254 -27258.9066 308.5745 -49094.8321 -27079.8392 311.8100 206.0216 243.2042 311366.8191 -8.7137 -8.4348 PRESSURE: 48193500 -135.807 -67.4871 -230.401 -67.4871 -338.74 -424.28 -230.401 -424.28 337.786 GPRESSURE: 48193500 -193.884 -172.64 -284.147 -231.139 -220.561 -413.353 -147.002 -251.066 308.488 PRESSAVG: 48193500 21.0387 41.5198 -37.3508 41.5198 46.635 15.7459 -37.3508 15.7459 37.6348 GPRESSAVG: 48193500 19.0993 39.7077 -37.9687 41.7974 45.5011 15.0401 -34.6367 17.4937 35.7534 TIMING: 48193500 CPU: 62924.7, 0.00886044/step Wall: 62924.7, 0.00886044/step, 4.44622 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48193500 1866.6282 10351.7496 6874.8267 77.2909 -67694.0033 -675.6954 0.0000 0.0000 21803.1595 -27396.0438 308.1115 -49199.2033 -27225.5619 309.6206 -45.5866 -35.3188 311584.5773 35.1028 33.4513 PRESSURE: 48194000 -758.149 -159.276 -181.499 -159.276 337.375 -231.019 -181.499 -231.019 -578.152 GPRESSURE: 48194000 -593.374 -60.2396 -32.9784 -77.8722 197.757 -381.404 -255.004 -107.32 -546.311 PRESSAVG: 48194000 -28.697 16.0439 29.9634 16.0439 -46.8655 45.8362 29.9634 45.8362 -6.0037 GPRESSAVG: 48194000 -27.171 18.4779 29.4752 14.4432 -48.4598 44.7809 28.9062 45.4082 -5.48457 TIMING: 48194000 CPU: 62929.1, 0.00881913/step Wall: 62929.1, 0.00881913/step, 4.42427 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48194000 1878.9007 10390.5407 6843.7759 80.9409 -68178.3506 -357.9542 0.0000 0.0000 21916.7490 -27425.3976 309.7166 -49342.1466 -27253.0300 310.0286 -332.9753 -313.9763 309719.1667 -27.1888 -27.0385 LDB: ============= START OF LOAD BALANCING ============== 62931.9 LDB: ============== END OF LOAD BALANCING =============== 62931.9 LDB: =============== DONE WITH MIGRATION ================ 62931.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62932.3 LDB: Largest compute 280 load 0.042026 is 14.0% of average load 0.299281 LDB: Average compute 0.011340 is 3.8% of average load 0.299281 LDB: TIME 62932.3 LOAD: AVG 0.299281 MAX 0.319074 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62932.3 LOAD: AVG 0.299281 MAX 0.319074 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62932.3 LOAD: AVG 0.299281 MAX 0.316593 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62932.3 LDB: =============== DONE WITH MIGRATION ================ 62932.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48194500 -167.385 -45.4954 -140.56 -45.4954 -901.707 202.989 -140.56 202.989 251.236 GPRESSURE: 48194500 -198.592 -95.871 -154.947 -284.55 -905.76 22.7085 -294.742 157.074 256.615 PRESSAVG: 48194500 -28.9295 -20.9727 24.4116 -20.9727 -24.5848 -27.3029 24.4116 -27.3029 -5.58081 GPRESSAVG: 48194500 -27.5308 -19.3776 24.4768 -20.4406 -23.3656 -27.1198 25.7808 -27.8555 -6.34639 TIMING: 48194500 CPU: 62933.5, 0.00879008/step Wall: 62933.5, 0.00879008/step, 4.40847 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48194500 1838.7851 10379.0624 6818.2387 87.3897 -67771.9097 -491.6099 0.0000 0.0000 21949.4201 -27190.6237 310.1783 -49140.0438 -27022.9595 309.6372 -272.6188 -282.5789 312277.8663 -19.6984 -19.0809 WRITING COORDINATES TO DCD FILE AT STEP 48195000 WRITING COORDINATES TO RESTART FILE AT STEP 48195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48195000 522.805 -148.745 -322.699 -148.745 176 254.245 -322.699 254.245 -774.98 GPRESSURE: 48195000 471.355 -198.315 -312.286 -91.0075 207.532 351.374 -244.817 64.2508 -679.602 PRESSAVG: 48195000 87.9386 13.6083 -10.1423 13.6083 -57.6794 21.1721 -10.1423 21.1721 -6.06627 GPRESSAVG: 48195000 88.5089 15.6485 -10.9366 12.34 -59.6101 22.0639 -10.3583 20.1704 -5.56733 TIMING: 48195000 CPU: 62937.9, 0.00878157/step Wall: 62937.9, 0.00878157/step, 4.40298 hours remaining, 3763.257812 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: 48195000 1872.9654 10326.2134 6870.0561 86.2977 -68055.1789 -424.8731 0.0000 0.0000 21870.5179 -27454.0015 309.0633 -49324.5195 -27277.6675 309.3675 -25.3914 -0.2388 311434.9874 8.0643 7.7771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48195000 PRESSURE: 48195500 -734.728 -235.657 -270.419 -235.657 -47.6443 -70.448 -270.419 -70.448 -570.585 GPRESSURE: 48195500 -636.302 -164.965 -164.608 -473.296 -87.174 -74.0699 -142.476 208.451 -535.712 PRESSAVG: 48195500 45.1331 40.9433 -30.6276 40.9433 -2.66976 -36.142 -30.6276 -36.142 -9.22787 GPRESSAVG: 48195500 46.2806 39.6578 -29.6291 40.9891 -2.2851 -36.5628 -32.1095 -34.6561 -8.60458 TIMING: 48195500 CPU: 62942.3, 0.00883407/step Wall: 62942.3, 0.00883407/step, 4.42808 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48195500 1900.0338 10276.0396 6870.4802 92.7351 -67716.9372 -788.9660 0.0000 0.0000 21949.7945 -27416.8201 310.1836 -49366.6146 -27248.7766 309.0839 -450.9856 -419.7294 310394.3303 11.0785 11.7970 LDB: ============= START OF LOAD BALANCING ============== 62946 LDB: ============== END OF LOAD BALANCING =============== 62946 LDB: =============== DONE WITH MIGRATION ================ 62946 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62946.4 LDB: Largest compute 280 load 0.046660 is 15.5% of average load 0.300543 LDB: Average compute 0.011371 is 3.8% of average load 0.300543 LDB: TIME 62946.4 LOAD: AVG 0.300543 MAX 0.328182 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62946.4 LOAD: AVG 0.300543 MAX 0.328182 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62946.4 LOAD: AVG 0.300543 MAX 0.318522 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62946.4 LDB: =============== DONE WITH MIGRATION ================ 62946.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48196000 -28.626 -66.333 -112.749 -66.333 425.329 109.018 -112.749 109.018 -229.182 GPRESSURE: 48196000 138.757 -111.703 -69.2829 105.829 439.957 18.821 -241.564 197.65 -345.918 PRESSAVG: 48196000 -37.6376 15.1488 -118.697 15.1488 -9.53306 -19.8987 -118.697 -19.8987 10.2254 GPRESSAVG: 48196000 -37.7143 15.5355 -118.632 17.155 -8.74999 -20.1228 -120.872 -20.3634 9.78988 TIMING: 48196000 CPU: 62946.7, 0.00884659/step Wall: 62946.7, 0.00884659/step, 4.43312 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48196000 1846.8634 10250.0014 6815.2008 92.3457 -68067.3377 -383.4132 0.0000 0.0000 22040.7745 -27405.5651 311.4693 -49446.3396 -27231.0410 310.1666 55.8403 77.5985 310523.1659 -12.3151 -12.2248 PRESSURE: 48196500 148.263 -283.499 -132.66 -283.499 -183.881 -74.613 -132.66 -74.613 -867.139 GPRESSURE: 48196500 -51.5885 -131.145 -137.258 -187.265 -143.091 -319.684 -78.0238 154.542 -723.714 PRESSAVG: 48196500 43.4972 -28.4469 6.1945 -28.4469 -2.57904 -24.8448 6.1945 -24.8448 44.132 GPRESSAVG: 48196500 42.2717 -27.5826 5.19554 -30.0088 -2.11043 -25.0895 5.06843 -24.9006 43.8769 TIMING: 48196500 CPU: 62951.2, 0.00883877/step Wall: 62951.2, 0.00883877/step, 4.42798 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48196500 1849.7481 10425.5045 6797.6360 80.1600 -67726.5936 -787.7180 0.0000 0.0000 21864.3215 -27496.9415 308.9758 -49361.2630 -27332.0836 309.3587 -300.9188 -306.1312 310783.5294 28.3500 28.0127 PRESSURE: 48197000 -419.519 -40.583 -22.3594 -40.583 -677.991 -463.173 -22.3594 -463.173 12.3312 GPRESSURE: 48197000 -340.976 -198.375 -46.614 -158.656 -521.831 -431.86 146.274 -427.983 -91.4577 PRESSAVG: 48197000 -10.1484 -90.9662 75.6723 -90.9662 -57.5495 -23.0513 75.6723 -23.0513 -8.8713 GPRESSAVG: 48197000 -7.99926 -91.8601 77.4671 -91.7413 -56.1215 -23.8417 75.7465 -21.8467 -8.06552 TIMING: 48197000 CPU: 62955.5, 0.00878255/step Wall: 62955.5, 0.00878254/step, 4.39859 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48197000 1894.4547 10389.2368 6813.7421 88.5509 -67779.2445 -593.9512 0.0000 0.0000 21827.2603 -27359.9509 308.4520 -49187.2112 -27184.2588 310.0288 -361.7262 -318.0883 312377.2074 -25.5231 -24.0621 LDB: ============= START OF LOAD BALANCING ============== 62960.1 LDB: ============== END OF LOAD BALANCING =============== 62960.1 LDB: =============== DONE WITH MIGRATION ================ 62960.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62960.5 LDB: Largest compute 280 load 0.038701 is 12.9% of average load 0.300198 LDB: Average compute 0.011337 is 3.8% of average load 0.300198 LDB: TIME 62960.5 LOAD: AVG 0.300198 MAX 0.323042 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62960.5 LOAD: AVG 0.300198 MAX 0.323042 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62960.5 LOAD: AVG 0.300198 MAX 0.317536 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62960.5 LDB: =============== DONE WITH MIGRATION ================ 62960.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48197500 348.297 -453.987 139.532 -453.987 426.545 -148.185 139.532 -148.185 -842.182 GPRESSURE: 48197500 339.571 -377.29 164.183 -260.925 450.293 -151.08 116.843 -149.727 -740.93 PRESSAVG: 48197500 25.9028 -68.7311 75.048 -68.7311 -33.9908 -8.63737 75.048 -8.63737 17.456 GPRESSAVG: 48197500 25.5254 -67.8687 75.9783 -69.9939 -33.1585 -8.53204 76.7344 -8.82769 15.9915 TIMING: 48197500 CPU: 62960, 0.00882597/step Wall: 62960, 0.00882597/step, 4.41911 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48197500 1857.6510 10337.5713 6861.1164 88.4360 -68117.3189 -439.1417 0.0000 0.0000 21801.8650 -27609.8207 308.0932 -49411.6858 -27436.3333 308.7192 -22.4467 16.3113 311413.4016 3.1227 2.7861 PRESSURE: 48198000 -31.8684 93.9208 -162.679 93.9208 -381.303 288.802 -162.679 288.802 300.788 GPRESSURE: 48198000 -1.34359 2.58709 46.5487 166.9 -440.248 170.218 -58.285 129.364 300.717 PRESSAVG: 48198000 98.4262 -41.2788 1.98928 -41.2788 -3.1164 29.6602 1.98928 29.6602 -2.91224 GPRESSAVG: 48198000 99.8841 -42.3412 1.0302 -39.8575 -2.32435 30.6317 3.28952 30.7027 -4.74433 TIMING: 48198000 CPU: 62964.4, 0.00884735/step Wall: 62964.4, 0.00884735/step, 4.42859 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48198000 1885.8095 10383.0847 6833.1855 75.2476 -67643.0532 -782.6863 0.0000 0.0000 21781.1691 -27467.2431 307.8007 -49248.4122 -27308.2714 308.9674 -37.4609 -46.9583 310969.3162 30.7992 30.9385 PRESSURE: 48198500 433.646 22.1531 119.414 22.1531 447.018 190.676 119.414 190.676 149.901 GPRESSURE: 48198500 418.263 -107.346 -59.3434 -42.5877 472.238 92.1603 3.10073 177.255 159.572 PRESSAVG: 48198500 0.645125 -72.9451 33.2135 -72.9451 -25.371 19.2387 33.2135 19.2387 18.3809 GPRESSAVG: 48198500 0.519966 -72.8511 34.2198 -73.9032 -25.9008 18.9634 29.6115 17.2609 19.0499 TIMING: 48198500 CPU: 62968.8, 0.008843/step Wall: 62968.8, 0.008843/step, 4.42518 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48198500 1817.5312 10266.6771 6869.9157 80.0859 -67789.4415 -573.3756 0.0000 0.0000 21841.1990 -27487.4083 308.6490 -49328.6072 -27314.1887 309.2960 343.5217 350.0244 311092.4438 -2.1150 -2.1103 LDB: ============= START OF LOAD BALANCING ============== 62974.3 LDB: ============== END OF LOAD BALANCING =============== 62974.3 LDB: =============== DONE WITH MIGRATION ================ 62974.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62974.7 LDB: Largest compute 280 load 0.045407 is 15.1% of average load 0.300001 LDB: Average compute 0.011395 is 3.8% of average load 0.300001 LDB: TIME 62974.7 LOAD: AVG 0.300001 MAX 0.324072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62974.7 LOAD: AVG 0.300001 MAX 0.324072 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62974.7 LOAD: AVG 0.300001 MAX 0.317271 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62974.7 LDB: =============== DONE WITH MIGRATION ================ 62974.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48199000 -236.869 -109.944 -87.9811 -109.944 -533.148 86.4987 -87.9811 86.4987 27.5513 GPRESSURE: 48199000 -169.77 -95.1199 -206.173 37.1666 -488.21 94.9788 -289.303 -66.5577 -21.9873 PRESSAVG: 48199000 18.5266 -22.5285 26.562 -22.5285 -25.7633 69.5655 26.562 69.5655 19.466 GPRESSAVG: 48199000 18.0504 -21.869 27.7647 -24.5047 -27.062 70.715 26.0083 69.9446 18.84 TIMING: 48199000 CPU: 62973.3, 0.00896707/step Wall: 62973.3, 0.00896707/step, 4.48603 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48199000 1932.3699 10297.1147 6808.6775 67.5523 -67836.4652 -828.8075 0.0000 0.0000 21902.6592 -27656.8991 309.5175 -49559.5583 -27488.1182 308.9752 -247.4887 -226.6559 310477.4862 4.0764 3.2762 PRESSURE: 48199500 520.458 -78.5136 338.338 -78.5136 -643.273 84.2273 338.338 84.2273 -164.915 GPRESSURE: 48199500 369.73 -177.514 380.229 -182.86 -507.878 214.413 274.241 37.3962 -213.174 PRESSAVG: 48199500 22.2129 2.96363 18.1884 2.96363 9.80341 42.7432 18.1884 42.7432 15.2425 GPRESSAVG: 48199500 23.6233 1.33534 18.7885 1.30863 11.2626 44.4988 19.9154 41.3714 16.107 TIMING: 48199500 CPU: 62977.7, 0.00879059/step Wall: 62977.7, 0.00879059/step, 4.39652 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48199500 1866.3586 10325.9889 6861.7084 95.0790 -67649.9443 -699.3457 0.0000 0.0000 21674.9748 -27525.1802 306.3000 -49200.1550 -27355.6674 308.3641 -95.9101 -117.1072 311265.4003 15.7530 16.9976 WRITING COORDINATES TO DCD FILE AT STEP 48200000 WRITING COORDINATES TO RESTART FILE AT STEP 48200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48200000 -140.645 -190.788 -93.0926 -190.788 -40.9143 -88.4346 -93.0926 -88.4346 -485.619 GPRESSURE: 48200000 -174.176 -302.011 -115.605 -211.267 42.6582 -139.361 -121.535 -265.272 -510.135 PRESSAVG: 48200000 9.43762 -40.3097 47.3768 -40.3097 -9.39049 -6.24572 47.3768 -6.24572 3.05357 GPRESSAVG: 48200000 7.86026 -40.7302 46.1851 -39.7001 -8.85063 -8.03448 49.3498 -6.98862 3.01138 TIMING: 48200000 CPU: 62982.2, 0.00901788/step Wall: 62982.2, 0.00901788/step, 4.50894 hours remaining, 3763.257812 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: 48200000 1870.2927 10299.8195 6881.0263 96.0992 -67830.7471 -615.2019 0.0000 0.0000 21880.3261 -27418.3851 309.2019 -49298.7112 -27240.7974 309.3297 -222.3928 -213.8844 311106.5686 1.0336 0.6737 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48200000 PRESSURE: 48200500 -271.049 -107.597 23.8248 -107.597 -727.843 308.467 23.8248 308.467 -596.268 GPRESSURE: 48200500 -360.895 -196.254 -2.1622 14.6351 -667.676 312.098 19.8851 158.08 -507.428 PRESSAVG: 48200500 10.4019 -27.7881 0.135813 -27.7881 10.6065 -69.7118 0.135813 -69.7118 31.5304 GPRESSAVG: 48200500 11.0222 -27.4197 1.38046 -26.5565 10.3338 -69.437 3.04231 -68.0917 31.1284 TIMING: 48200500 CPU: 62986.6, 0.00887624/step Wall: 62986.6, 0.00887624/step, 4.43689 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48200500 1893.4188 10299.6600 6827.7373 76.9502 -67651.1431 -842.7390 0.0000 0.0000 21925.7005 -27470.4154 309.8431 -49396.1158 -27300.7318 309.7018 -531.7199 -511.9998 310808.9498 17.5130 17.4948 LDB: ============= START OF LOAD BALANCING ============== 62988.6 LDB: ============== END OF LOAD BALANCING =============== 62988.6 LDB: =============== DONE WITH MIGRATION ================ 62988.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 62988.9 LDB: Largest compute 280 load 0.043256 is 14.4% of average load 0.300057 LDB: Average compute 0.011382 is 3.8% of average load 0.300057 LDB: TIME 62988.9 LOAD: AVG 0.300057 MAX 0.327073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 62988.9 LOAD: AVG 0.300057 MAX 0.327073 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 62988.9 LOAD: AVG 0.300057 MAX 0.317676 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 62988.9 LDB: =============== DONE WITH MIGRATION ================ 62989 Info: useSync: 1 useProxySync: 0 PRESSURE: 48201000 -482.334 323.77 189.934 323.77 -407.967 -422.911 189.934 -422.911 -210.095 GPRESSURE: 48201000 -372.663 246.136 332.595 511.107 -460.378 -366.697 -195.593 -525.536 -164.095 PRESSAVG: 48201000 53.5234 10.8869 -65.7932 10.8869 -49.8774 -11.245 -65.7932 -11.245 -7.88351 GPRESSAVG: 48201000 53.3886 11.5099 -65.214 10.6564 -48.7863 -11.8058 -67.5459 -8.6539 -6.28461 TIMING: 48201000 CPU: 62991.1, 0.00889091/step Wall: 62991.1, 0.00889091/step, 4.44299 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48201000 1874.3843 10471.7363 6785.1330 73.6409 -67494.5144 -875.2098 0.0000 0.0000 21920.2464 -27244.5833 309.7661 -49164.8297 -27074.9646 310.9050 -366.7986 -332.3786 311358.7596 -1.4125 -0.5608 PRESSURE: 48201500 8.00299 220.403 38.396 220.403 -66.9165 164.118 38.396 164.118 102.963 GPRESSURE: 48201500 137.851 252.49 -9.54834 318.611 8.83379 166.937 -15.3032 363.196 -72.6121 PRESSAVG: 48201500 43.9404 -39.7005 13.0229 -39.7005 -63.698 -38.3445 13.0229 -38.3445 0.51753 GPRESSAVG: 48201500 42.9505 -37.4093 13.3979 -40.7988 -62.6926 -38.8087 14.2684 -38.2819 1.24027 TIMING: 48201500 CPU: 62995.5, 0.00884452/step Wall: 62995.5, 0.00884452/step, 4.41857 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48201500 1907.0532 10345.1700 6816.8271 97.0692 -67721.8684 -634.9226 0.0000 0.0000 21837.0152 -27353.6564 308.5899 -49190.6715 -27176.0264 309.6893 14.6831 24.6911 310773.4301 -6.4134 -6.1673 PRESSURE: 48202000 -273.134 202.982 -227.947 202.982 552.144 -231.692 -227.947 -231.692 30.3457 GPRESSURE: 48202000 -202.757 171.144 -26.6116 169.949 434.271 -121.46 -289.506 93.9199 120.772 PRESSAVG: 48202000 31.582 31.9028 -3.48669 31.9028 -32.2456 -58.6249 -3.48669 -58.6249 -7.93214 GPRESSAVG: 48202000 28.7151 30.4527 -4.19814 31.2023 -33.8656 -57.1512 -3.01684 -59.9954 -8.03709 TIMING: 48202000 CPU: 62999.9, 0.00882792/step Wall: 62999.9, 0.00882792/step, 4.40905 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48202000 1880.8917 10427.9727 6811.8677 80.3501 -67646.6671 -813.4842 0.0000 0.0000 21771.7685 -27487.3005 307.6679 -49259.0690 -27317.9324 309.0770 103.1186 117.4283 310365.4564 -2.8652 -4.3958 LDB: ============= START OF LOAD BALANCING ============== 63002.8 LDB: ============== END OF LOAD BALANCING =============== 63002.8 LDB: =============== DONE WITH MIGRATION ================ 63002.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63003.1 LDB: Largest compute 280 load 0.042910 is 14.3% of average load 0.300544 LDB: Average compute 0.011419 is 3.8% of average load 0.300544 LDB: TIME 63003.1 LOAD: AVG 0.300544 MAX 0.3244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63003.1 LOAD: AVG 0.300544 MAX 0.3244 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63003.1 LOAD: AVG 0.300544 MAX 0.318439 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63003.1 LDB: =============== DONE WITH MIGRATION ================ 63003.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48202500 383.714 251.005 -219.87 251.005 164.531 -41.6087 -219.87 -41.6087 206.164 GPRESSURE: 48202500 250.076 235.837 -246.718 317.827 276.871 -20.4905 -221.815 -82.0739 236.815 PRESSAVG: 48202500 78.6857 33.3166 -0.157458 33.3166 -102.935 -66.1896 -0.157458 -66.1896 -19.9864 GPRESSAVG: 48202500 78.3314 32.6409 0.0533712 33.7014 -102.441 -64.6309 0.698136 -68.2704 -20.786 TIMING: 48202500 CPU: 63004.4, 0.00889235/step Wall: 63004.4, 0.00889235/step, 4.44 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48202500 1838.7155 10354.5138 6883.2332 92.1037 -68166.1920 -530.4368 0.0000 0.0000 22153.4748 -27374.5877 313.0619 -49528.0626 -27196.8158 308.5531 251.4699 254.5871 309224.7295 -14.7453 -14.9651 PRESSURE: 48203000 -561.669 71.339 -151.547 71.339 -276.735 -150.393 -151.547 -150.393 -90.8103 GPRESSURE: 48203000 -514.922 248.745 1.28477 71.0797 -232.543 58.1143 -192.015 -244.81 -89.233 PRESSAVG: 48203000 46.1172 4.65796 -6.89353 4.65796 -85.4061 -56.7664 -6.89353 -56.7664 -11.2733 GPRESSAVG: 48203000 45.5156 7.62354 -6.84067 4.45858 -85.1276 -56.6566 -7.01944 -56.3626 -9.83398 TIMING: 48203000 CPU: 63008.8, 0.00882985/step Wall: 63008.8, 0.00882985/step, 4.40757 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48203000 1829.7595 10426.2734 6774.0068 72.5958 -68075.3423 -566.3347 0.0000 0.0000 22041.1187 -27497.9229 311.4742 -49539.0416 -27323.1512 309.9761 -309.7382 -278.8993 309714.2672 -16.8541 -16.4820 PRESSURE: 48203500 -160.091 207.798 -124.911 207.798 390.761 33.6367 -124.911 33.6367 114.201 GPRESSURE: 48203500 46.2097 -17.8419 -70.6849 228.192 208.012 49.9466 -42.2288 155.444 102.737 PRESSAVG: 48203500 57.5856 -23.6456 -57.7767 -23.6456 15.862 -76.0126 -57.7767 -76.0126 2.84408 GPRESSAVG: 48203500 57.255 -25.2718 -58.0379 -23.0283 13.1149 -78.2872 -58.2767 -74.9028 2.69356 TIMING: 48203500 CPU: 63013.2, 0.00888664/step Wall: 63013.2, 0.00888664/step, 4.43468 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48203500 1877.4097 10305.3209 6806.4843 88.7465 -68007.2498 -515.6608 0.0000 0.0000 21837.9158 -27607.0334 308.6026 -49444.9492 -27440.9772 308.8326 114.9569 118.9861 308025.0256 25.4306 24.3545 LDB: ============= START OF LOAD BALANCING ============== 63017 LDB: ============== END OF LOAD BALANCING =============== 63017 LDB: =============== DONE WITH MIGRATION ================ 63017 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63017.3 LDB: Largest compute 280 load 0.043265 is 14.4% of average load 0.300039 LDB: Average compute 0.011429 is 3.8% of average load 0.300039 LDB: TIME 63017.3 LOAD: AVG 0.300039 MAX 0.328297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63017.3 LOAD: AVG 0.300039 MAX 0.328297 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63017.3 LOAD: AVG 0.300039 MAX 0.317978 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63017.3 LDB: =============== DONE WITH MIGRATION ================ 63017.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48204000 -426.027 358.419 20.3723 358.419 -342.601 382.982 20.3723 382.982 625.727 GPRESSURE: 48204000 -407.134 431.984 42.0593 294.1 -250.783 382.038 50.4107 375.341 624.57 PRESSAVG: 48204000 -3.12118 -26.4964 -9.65829 -26.4964 -23.6311 -27.1457 -9.65829 -27.1457 -18.057 GPRESSAVG: 48204000 -2.71543 -26.8853 -11.6414 -25.4972 -24.3473 -25.608 -10.3623 -27.3624 -18.2306 TIMING: 48204000 CPU: 63017.7, 0.00892259/step Wall: 63017.7, 0.00892259/step, 4.45138 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48204000 1834.0337 10318.3349 6802.0642 87.2171 -67866.2143 -803.3722 0.0000 0.0000 21994.9958 -27632.9408 310.8224 -49627.9366 -27456.6053 309.1873 -47.6336 -11.1159 309372.5594 -14.9364 -15.0978 PRESSURE: 48204500 14.1727 261.088 -18.7674 261.088 -10.0749 -84.0931 -18.7674 -84.0931 73.3909 GPRESSURE: 48204500 22.3306 286.354 43.1147 351.923 133.582 -219.319 139.149 -205.359 26.7207 PRESSAVG: 48204500 48.0307 48.478 -19.862 48.478 -38.201 -20.6991 -19.862 -20.6991 -8.34395 GPRESSAVG: 48204500 47.7536 50.0441 -19.2494 47.65 -38.8825 -20.9332 -17.6414 -20.0496 -10.4622 TIMING: 48204500 CPU: 63022.1, 0.00887182/step Wall: 63022.1, 0.00887182/step, 4.42482 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48204500 1827.8424 10345.4798 6807.6644 79.5083 -67943.7661 -405.1430 0.0000 0.0000 22087.5980 -27200.8162 312.1310 -49288.4142 -27023.3927 310.2015 25.8295 60.8776 308929.9117 0.4952 -0.5304 WRITING COORDINATES TO DCD FILE AT STEP 48205000 WRITING COORDINATES TO RESTART FILE AT STEP 48205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48205000 112.944 15.1776 -194.915 15.1776 641.162 132.694 -194.915 132.694 -106.684 GPRESSURE: 48205000 67.324 -127.467 -229.155 17.0162 680.772 155.678 -108.618 -16.5804 -25.7995 PRESSAVG: 48205000 41.5734 -52.443 -40.7584 -52.443 -33.8456 -25.6411 -40.7584 -25.6411 26.5359 GPRESSAVG: 48205000 42.5714 -51.4879 -40.2799 -50.1373 -34.0129 -23.6928 -43.4853 -23.9077 28.8532 TIMING: 48205000 CPU: 63026.6, 0.00893276/step Wall: 63026.6, 0.00893276/step, 4.45397 hours remaining, 3763.257812 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: 48205000 1864.5998 10372.8149 6714.3938 84.5916 -67997.0348 -445.7545 0.0000 0.0000 21988.7155 -27417.6736 310.7336 -49406.3891 -27246.7305 310.7229 215.8073 240.7656 309588.3057 11.4212 12.4706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48205000 LDB: ============= START OF LOAD BALANCING ============== 63031.2 LDB: ============== END OF LOAD BALANCING =============== 63031.2 LDB: =============== DONE WITH MIGRATION ================ 63031.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63031.6 LDB: Largest compute 280 load 0.040036 is 13.3% of average load 0.301820 LDB: Average compute 0.011411 is 3.8% of average load 0.301820 LDB: TIME 63031.6 LOAD: AVG 0.30182 MAX 0.329077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63031.6 LOAD: AVG 0.30182 MAX 0.329077 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63031.6 LOAD: AVG 0.30182 MAX 0.319327 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63031.6 LDB: =============== DONE WITH MIGRATION ================ 63031.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48205500 177.286 334.265 87.1909 334.265 248.944 242.755 87.1909 242.755 -777.664 GPRESSURE: 48205500 187.971 416.051 138.053 350.435 371.316 261.614 56.6481 376.246 -834.082 PRESSAVG: 48205500 38.4595 -7.03301 -21.8275 -7.03301 -5.72994 -53.4064 -21.8275 -53.4064 8.64915 GPRESSAVG: 48205500 37.6339 -7.42306 -21.4142 -7.76276 -4.09983 -53.1743 -23.1575 -54.2958 10.9032 TIMING: 48205500 CPU: 63031.1, 0.00894009/step Wall: 63031.1, 0.00894009/step, 4.45638 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48205500 1899.9189 10393.2145 6848.4923 84.3735 -67754.2671 -608.9964 0.0000 0.0000 21879.8858 -27257.3785 309.1957 -49137.2642 -27085.5964 310.1546 -117.1449 -91.5984 310609.1042 13.7929 14.8124 PRESSURE: 48206000 -265.054 -183.105 250.812 -183.105 -155.465 -59.0998 250.812 -59.0998 -253.721 GPRESSURE: 48206000 -220.93 -345.333 405.708 -108.641 -104.213 -70.8254 198.672 -190.491 -319.012 PRESSAVG: 48206000 14.2003 -47.6493 36.3131 -47.6493 17.5455 -77.8688 36.3131 -77.8688 -11.2761 GPRESSAVG: 48206000 13.6214 -46.8562 34.7211 -49.4474 16.3068 -81.2722 37.4226 -77.2249 -12.1268 TIMING: 48206000 CPU: 63035.5, 0.00884175/step Wall: 63035.5, 0.00884175/step, 4.40614 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48206000 1860.9475 10259.5676 6850.6910 94.1000 -67425.1515 -718.1037 0.0000 0.0000 21963.3744 -27114.5747 310.3755 -49077.9491 -26937.7777 311.3527 -224.7465 -214.7183 310573.4807 6.8233 5.9338 PRESSURE: 48206500 -361.537 194.573 67.4401 194.573 -539.947 56.716 67.4401 56.716 -43.9188 GPRESSURE: 48206500 -139.697 163.555 112.913 18.2537 -652.861 78.1646 -218.705 93.8677 -129.128 PRESSAVG: 48206500 -40.4644 58.1234 24.1541 58.1234 -30.2543 1.10892 24.1541 1.10892 -8.52608 GPRESSAVG: 48206500 -41.0954 58.6643 26.9246 55.0423 -30.7309 0.457113 22.2155 -0.83042 -9.82326 TIMING: 48206500 CPU: 63039.9, 0.00884142/step Wall: 63039.9, 0.00884142/step, 4.40475 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48206500 1879.3814 10390.7011 6842.3131 87.4762 -67637.9780 -692.0920 0.0000 0.0000 21964.2668 -27165.9313 310.3881 -49130.1981 -27000.4251 310.6807 -315.1343 -307.2285 310643.4357 -26.4149 -27.2165 LDB: ============= START OF LOAD BALANCING ============== 63045.4 LDB: ============== END OF LOAD BALANCING =============== 63045.4 LDB: =============== DONE WITH MIGRATION ================ 63045.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63045.8 LDB: Largest compute 280 load 0.039220 is 13.0% of average load 0.300840 LDB: Average compute 0.011416 is 3.8% of average load 0.300840 LDB: TIME 63045.8 LOAD: AVG 0.30084 MAX 0.324089 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63045.8 LOAD: AVG 0.30084 MAX 0.324089 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63045.8 LOAD: AVG 0.30084 MAX 0.318745 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63045.8 LDB: =============== DONE WITH MIGRATION ================ 63045.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48207000 -342.807 148.213 -83.8634 148.213 536.349 -205.601 -83.8634 -205.601 694.954 GPRESSURE: 48207000 -376.605 -41.0796 -87.0621 82.5556 656.532 -271.726 -74.4097 -192.224 632.589 PRESSAVG: 48207000 17.2292 -1.30662 50.3266 -1.30662 33.4421 -29.2501 50.3266 -29.2501 15.3757 GPRESSAVG: 48207000 16.5254 -0.859571 50.9687 -0.801913 34.1842 -28.5752 52.4552 -26.097 16.4019 TIMING: 48207000 CPU: 63044.4, 0.00893893/step Wall: 63044.4, 0.00893893/step, 4.45208 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48207000 1843.9871 10403.1875 6774.9907 77.8015 -67725.3639 -707.3759 0.0000 0.0000 21945.7396 -27387.0333 310.1263 -49332.7729 -27212.4083 310.4870 296.1652 304.1719 309504.3066 22.0157 22.3705 PRESSURE: 48207500 -473.221 -176.454 176.352 -176.454 -742.239 247.642 176.352 247.642 379.343 GPRESSURE: 48207500 -571.873 -247.496 170.537 -90.4261 -457.429 312.527 149.09 274.797 270.156 PRESSAVG: 48207500 12.2724 -26.0491 57.0811 -26.0491 3.12518 -37.6624 57.0811 -37.6624 9.35955 GPRESSAVG: 48207500 12.434 -24.9734 57.626 -28.1042 2.4711 -37.7788 59.6301 -38.2949 9.78464 TIMING: 48207500 CPU: 63048.8, 0.00881305/step Wall: 63048.8, 0.00881305/step, 4.38817 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48207500 1858.3788 10336.7089 6822.4632 77.0272 -67852.8208 -786.1605 0.0000 0.0000 21843.6043 -27700.7990 308.6830 -49544.4033 -27522.8816 309.2128 -278.7056 -253.0490 310394.9438 8.2524 8.2299 PRESSURE: 48208000 186.338 -205.832 -594.903 -205.832 297.311 303.633 -594.903 303.633 -162.442 GPRESSURE: 48208000 178.383 -211.952 -562.22 -79.8833 192.323 417.416 -650.638 275.18 22.4411 PRESSAVG: 48208000 -12.6133 -45.1712 24.6282 -45.1712 -11.5887 32.1419 24.6282 32.1419 -23.2723 GPRESSAVG: 48208000 -13.1002 -46.2566 23.9913 -45.5887 -12.3849 33.5735 27.0124 32.0467 -23.5099 TIMING: 48208000 CPU: 63053.2, 0.00882846/step Wall: 63053.2, 0.00882846/step, 4.39461 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48208000 1860.7388 10377.9461 6852.9994 87.8806 -67990.0940 -626.6360 0.0000 0.0000 21859.8340 -27577.3312 308.9124 -49437.1652 -27403.2624 307.8680 107.0691 131.0492 309877.9198 -15.8248 -16.3317 PRESSURE: 48208500 323.151 -178.177 137.389 -178.177 185.723 -153.683 137.389 -153.683 60.8393 GPRESSURE: 48208500 199.35 -37.9627 199.135 -184.63 331.798 -164.234 234.168 -68.3847 74.8499 PRESSAVG: 48208500 6.4798 -27.5329 20.6024 -27.5329 -32.1348 19.5378 20.6024 19.5378 -2.75191 GPRESSAVG: 48208500 6.71333 -27.9329 21.7457 -27.0746 -29.4319 19.7158 19.9696 21.8442 -1.6919 TIMING: 48208500 CPU: 63057.6, 0.008858/step Wall: 63057.6, 0.008858/step, 4.40809 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48208500 1893.9166 10347.1459 6858.8261 81.9824 -67894.6265 -718.5208 0.0000 0.0000 21782.0489 -27649.2273 307.8131 -49431.2763 -27475.7363 309.5680 189.9045 201.9993 308576.1189 -9.4690 -8.1368 LDB: ============= START OF LOAD BALANCING ============== 63059.6 LDB: ============== END OF LOAD BALANCING =============== 63059.6 LDB: =============== DONE WITH MIGRATION ================ 63059.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63059.9 LDB: Largest compute 280 load 0.039139 is 13.0% of average load 0.301389 LDB: Average compute 0.011415 is 3.8% of average load 0.301389 LDB: TIME 63059.9 LOAD: AVG 0.301389 MAX 0.335814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63059.9 LOAD: AVG 0.301389 MAX 0.335814 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63059.9 LOAD: AVG 0.301389 MAX 0.317873 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63059.9 LDB: =============== DONE WITH MIGRATION ================ 63059.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48209000 242.677 -172.149 318.531 -172.149 -154.645 -47.6659 318.531 -47.6659 26.1599 GPRESSURE: 48209000 181.502 -75.4324 329.498 38.08 -78.3241 -95.8793 302.969 -498.66 84.4256 PRESSAVG: 48209000 -15.6101 -21.1068 -31.4129 -21.1068 24.7422 -61.1446 -31.4129 -61.1446 35.116 GPRESSAVG: 48209000 -14.8185 -20.324 -30.9918 -20.0457 23.3405 -61.6162 -30.9556 -60.6335 34.6779 TIMING: 48209000 CPU: 63062.1, 0.00894559/step Wall: 63062.1, 0.00894559/step, 4.45043 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48209000 1912.4041 10264.2032 6795.6014 77.9445 -68007.9862 -627.9638 0.0000 0.0000 21819.7880 -27766.0088 308.3464 -49585.7969 -27590.6473 307.9217 38.0639 62.5346 309197.6715 14.7494 14.4000 PRESSURE: 48209500 206.275 -205.989 136.772 -205.989 418.678 -227.326 136.772 -227.326 615.313 GPRESSURE: 48209500 244.884 -45.1928 280.144 -230.263 362.02 -96.0552 98.6801 -452.709 719.722 PRESSAVG: 48209500 15.9176 9.13548 -34.0288 9.13548 -75.1556 -0.448077 -34.0288 -0.448077 -5.72437 GPRESSAVG: 48209500 15.8777 8.54353 -33.447 7.41222 -75.3308 0.288349 -34.14 -1.78298 -5.34851 TIMING: 48209500 CPU: 63066.5, 0.00891251/step Wall: 63066.5, 0.00891251/step, 4.43274 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48209500 1839.0013 10413.2478 6840.3214 79.9051 -67610.2152 -612.6698 0.0000 0.0000 21874.6708 -27175.7386 309.1220 -49050.4094 -27012.6063 308.4728 413.4218 442.2086 309774.1174 -21.6542 -21.6005 WRITING COORDINATES TO DCD FILE AT STEP 48210000 WRITING COORDINATES TO RESTART FILE AT STEP 48210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48210000 -283.54 -325.953 -382.121 -325.953 911.238 -221.864 -382.121 -221.864 -233.913 GPRESSURE: 48210000 -151.352 -489.498 -488.816 -293.116 750.469 -200.022 -183.825 -177.717 -116.887 PRESSAVG: 48210000 -22.2231 -19.2255 10.8367 -19.2255 -31.9799 0.243088 10.8367 0.243088 -29.8407 GPRESSAVG: 48210000 -21.6523 -20.7235 11.469 -17.1956 -30.5915 0.761452 9.37048 -0.00441421 -29.4952 TIMING: 48210000 CPU: 63071, 0.00898181/step Wall: 63071, 0.00898181/step, 4.46596 hours remaining, 3763.257812 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: 48210000 1860.0458 10351.5376 6831.4162 77.8689 -67805.6510 -645.9300 0.0000 0.0000 21954.8564 -27375.8560 310.2552 -49330.7124 -27208.7143 310.1045 131.2613 160.7434 309845.3820 -28.0146 -27.2463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48210000 LDB: ============= START OF LOAD BALANCING ============== 63073.9 LDB: ============== END OF LOAD BALANCING =============== 63073.9 LDB: =============== DONE WITH MIGRATION ================ 63073.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63074.2 LDB: Largest compute 2482 load 0.038387 is 12.8% of average load 0.299579 LDB: Average compute 0.011351 is 3.8% of average load 0.299579 LDB: TIME 63074.2 LOAD: AVG 0.299579 MAX 0.319448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63074.2 LOAD: AVG 0.299579 MAX 0.319448 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63074.2 LOAD: AVG 0.299579 MAX 0.316955 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63074.2 LDB: =============== DONE WITH MIGRATION ================ 63074.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48210500 -1203.76 142.173 7.77134 142.173 -855.422 76.5177 7.77134 76.5177 -678.271 GPRESSURE: 48210500 -1076.91 132.886 30.903 219.465 -895.761 33.1023 21.7136 -45.4015 -700.418 PRESSAVG: 48210500 13.8493 37.8872 5.14521 37.8872 14.4947 -56.3936 5.14521 -56.3936 -50.9961 GPRESSAVG: 48210500 16.8403 42.6496 5.31568 36.7883 14.0361 -56.8204 5.02608 -56.4307 -51.5053 TIMING: 48210500 CPU: 63075.5, 0.00886919/step Wall: 63075.5, 0.00886919/step, 4.40873 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48210500 1923.5033 10268.0201 6857.1956 85.4047 -67646.6559 -762.0979 0.0000 0.0000 22032.8944 -27241.7358 311.3580 -49274.6302 -27074.0512 310.6072 -912.4848 -891.0298 312070.6826 -7.5507 -6.8763 PRESSURE: 48211000 83.1296 -221.07 524.468 -221.07 -954.45 673.39 524.468 673.39 -506.541 GPRESSURE: 48211000 59.5348 -399.759 528.509 -243.65 -757.469 718.187 332.432 602.759 -579.869 PRESSAVG: 48211000 -13.8599 48.8004 31.4996 48.8004 -6.7037 31.0154 31.4996 31.0154 41.6656 GPRESSAVG: 48211000 -13.3185 47.1834 30.7587 49.9236 -5.4444 32.1446 31.8858 31.7873 40.8441 TIMING: 48211000 CPU: 63079.9, 0.00884244/step Wall: 63079.9, 0.00884244/step, 4.3942 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48211000 1913.9726 10438.8576 6819.0796 76.3253 -67749.1708 -707.7437 0.0000 0.0000 22155.7586 -27052.9208 313.0942 -49208.6794 -26879.4380 310.7320 -459.2871 -425.9345 310732.9242 7.0340 7.3604 PRESSURE: 48211500 -272.274 -213.35 293.755 -213.35 91.8335 226.135 293.755 226.135 721.828 GPRESSURE: 48211500 -149.631 -211.699 114.467 -154.356 -2.17474 105.522 115.044 56.354 747.508 PRESSAVG: 48211500 37.8541 -7.08907 -20.5509 -7.08907 -7.06464 24.0718 -20.5509 24.0718 5.2277 GPRESSAVG: 48211500 36.321 -8.43498 -19.6197 -8.31743 -6.58189 23.5137 -21.6616 24.2258 4.14845 TIMING: 48211500 CPU: 63084.3, 0.00886856/step Wall: 63084.3, 0.00886856/step, 4.40595 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48211500 1890.7080 10399.0020 6931.4456 81.1754 -67393.2655 -777.4952 0.0000 0.0000 21999.4560 -26868.9737 310.8854 -48868.4297 -26695.4049 311.7951 180.4623 198.5675 310318.5507 12.0057 11.2959 LDB: ============= START OF LOAD BALANCING ============== 63088 LDB: ============== END OF LOAD BALANCING =============== 63088 LDB: =============== DONE WITH MIGRATION ================ 63088 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63088.4 LDB: Largest compute 280 load 0.038719 is 12.9% of average load 0.300050 LDB: Average compute 0.011398 is 3.8% of average load 0.300050 LDB: TIME 63088.4 LOAD: AVG 0.30005 MAX 0.326262 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63088.4 LOAD: AVG 0.30005 MAX 0.326262 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63088.4 LOAD: AVG 0.30005 MAX 0.317769 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63088.4 LDB: =============== DONE WITH MIGRATION ================ 63088.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48212000 -327.607 283.698 535.418 283.698 329.39 451.988 535.418 451.988 -42.7039 GPRESSURE: 48212000 -329.688 319.052 772.924 39.5674 333.072 526.598 477.182 386.414 26.2343 PRESSAVG: 48212000 -44.3845 38.9893 -57.1797 38.9893 48.4266 98.8835 -57.1797 98.8835 3.02676 GPRESSAVG: 48212000 -45.2918 40.1652 -59.2401 37.5754 45.5968 99.8167 -57.8484 100.203 4.05771 TIMING: 48212000 CPU: 63088.8, 0.00893217/step Wall: 63088.8, 0.00893217/step, 4.43631 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48212000 1897.4471 10364.8022 6855.1107 74.2857 -67724.8690 -654.2455 0.0000 0.0000 22080.6718 -27106.7971 312.0331 -49187.4688 -26934.6781 311.1352 -13.6404 9.8727 311530.9969 2.3563 1.4542 PRESSURE: 48212500 496.156 -391.283 -329.206 -391.283 536.65 -315.838 -329.206 -315.838 -123.343 GPRESSURE: 48212500 419.833 -390.99 -304.468 -377.993 629.181 -337.22 -160.549 -405.874 -45.0909 PRESSAVG: 48212500 -26.2499 -51.8985 -92.1135 -51.8985 12.9001 15.5761 -92.1135 15.5761 -17.4314 GPRESSAVG: 48212500 -25.3785 -51.0082 -91.2904 -52.4174 11.3103 15.8043 -90.9098 13.6003 -17.5514 TIMING: 48212500 CPU: 63093.3, 0.00892958/step Wall: 63093.3, 0.00892958/step, 4.43378 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48212500 1903.4425 10496.3313 6832.2645 105.8695 -67926.6370 -329.1137 0.0000 0.0000 21816.0863 -27101.7566 308.2941 -48917.8429 -26941.9765 311.9570 303.1545 334.6410 310900.1672 -10.2604 -10.5399 PRESSURE: 48213000 -233.386 -309.797 -157.924 -309.797 -585.766 359.701 -157.924 359.701 -905.524 GPRESSURE: 48213000 -308.274 -208.008 -92.1358 -311.286 -461.051 347.354 -128.735 195.564 -875.856 PRESSAVG: 48213000 37.1744 -19.7833 -43.0654 -19.7833 21.7265 -16.4585 -43.0654 -16.4585 -7.40459 GPRESSAVG: 48213000 36.8477 -19.5753 -42.2247 -19.7526 22.3 -15.9177 -43.1444 -18.0733 -8.06738 TIMING: 48213000 CPU: 63097.7, 0.00896824/step Wall: 63097.7, 0.00896824/step, 4.45173 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48213000 1879.7002 10382.4410 6824.9390 89.3678 -67552.5528 -815.5859 0.0000 0.0000 22045.4643 -27146.2265 311.5356 -49191.6907 -26973.8105 311.4109 -574.8919 -548.3936 309521.9474 17.1654 17.0268 LDB: ============= START OF LOAD BALANCING ============== 63102.4 LDB: ============== END OF LOAD BALANCING =============== 63102.4 LDB: =============== DONE WITH MIGRATION ================ 63102.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63102.7 LDB: Largest compute 280 load 0.043087 is 14.4% of average load 0.298703 LDB: Average compute 0.011338 is 3.8% of average load 0.298703 LDB: TIME 63102.7 LOAD: AVG 0.298703 MAX 0.323344 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63102.7 LOAD: AVG 0.298703 MAX 0.323344 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63102.7 LOAD: AVG 0.298703 MAX 0.316614 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63102.7 LDB: =============== DONE WITH MIGRATION ================ 63102.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48213500 530.887 -120.867 175.172 -120.867 415.408 -81.5581 175.172 -81.5581 -386.344 GPRESSURE: 48213500 609.763 -77.9167 -99.0058 -121.937 416.398 -168.59 140.201 -79.782 -412.623 PRESSAVG: 48213500 67.7269 -61.1957 -48.2851 -61.1957 5.42704 -23.3963 -48.2851 -23.3963 -15.5803 GPRESSAVG: 48213500 66.8794 -59.6637 -47.3949 -61.8188 4.17443 -21.779 -45.1893 -21.6221 -15.7674 TIMING: 48213500 CPU: 63102.2, 0.00894763/step Wall: 63102.2, 0.00894763/step, 4.44026 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48213500 1874.5816 10354.6264 6842.5852 92.5166 -67690.4850 -613.3840 0.0000 0.0000 21922.0464 -27217.5128 309.7915 -49139.5592 -27048.8464 310.9159 186.6506 204.5125 310626.2457 19.1912 18.4288 PRESSURE: 48214000 157.033 140.859 224.643 140.859 195.812 -66.7601 224.643 -66.7601 -396.923 GPRESSURE: 48214000 131.184 88.6482 188.619 278.728 315.412 -185.177 140.561 -38.2275 -447.263 PRESSAVG: 48214000 35.4048 8.93714 10.5882 8.93714 17.6095 7.37718 10.5882 7.37718 6.42424 GPRESSAVG: 48214000 34.9312 8.58994 10.8564 8.53375 17.4246 4.76357 8.3987 7.00998 4.63987 TIMING: 48214000 CPU: 63106.6, 0.00884185/step Wall: 63106.6, 0.00884185/step, 4.38654 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48214000 1894.1338 10247.9811 6919.4539 78.5656 -67824.7892 -581.9231 0.0000 0.0000 22029.6681 -27236.9099 311.3124 -49266.5780 -27066.4870 310.9036 -14.6925 -0.2223 309661.5692 19.8128 18.9986 PRESSURE: 48214500 -449.919 253.083 -43.0183 253.083 -209.934 32.3116 -43.0183 32.3116 -311.642 GPRESSURE: 48214500 -340.713 -133.686 -24.8735 184.779 -212.792 33.1404 -16.576 110.905 -397.385 PRESSAVG: 48214500 17.1867 -34.5598 16.7099 -34.5598 49.9834 -19.8877 16.7099 -19.8877 -9.15627 GPRESSAVG: 48214500 16.4988 -35.3053 17.3787 -33.457 47.8261 -19.2631 17.84 -19.7102 -9.49703 TIMING: 48214500 CPU: 63111.1, 0.00887125/step Wall: 63111.1, 0.00887126/step, 4.3999 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48214500 1881.4875 10364.0737 6831.3929 79.6102 -67491.1866 -845.7828 0.0000 0.0000 22067.5229 -27112.8822 311.8473 -49180.4051 -26937.6801 310.7211 -323.8313 -316.9631 310206.8739 19.3379 18.2760 LDB: ============= START OF LOAD BALANCING ============== 63116.5 LDB: ============== END OF LOAD BALANCING =============== 63116.5 LDB: =============== DONE WITH MIGRATION ================ 63116.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63116.9 LDB: Largest compute 280 load 0.043565 is 14.6% of average load 0.299067 LDB: Average compute 0.011320 is 3.8% of average load 0.299067 LDB: TIME 63116.9 LOAD: AVG 0.299067 MAX 0.326116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63116.9 LOAD: AVG 0.299067 MAX 0.326116 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63116.9 LOAD: AVG 0.299067 MAX 0.31658 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63116.9 LDB: =============== DONE WITH MIGRATION ================ 63116.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48215000 WRITING COORDINATES TO RESTART FILE AT STEP 48215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48215000 -84.942 -218.975 99.4822 -218.975 -39.9848 -62.0926 99.4822 -62.0926 9.66754 GPRESSURE: 48215000 -51.9839 -71.4782 205.963 -318.99 48.9487 -42.8947 84.4688 -130.164 -64.8933 PRESSAVG: 48215000 -98.2083 -62.5746 -6.37108 -62.5746 61.8177 -6.81269 -6.37108 -6.81269 -12.2996 GPRESSAVG: 48215000 -97.0912 -64.1128 -4.20366 -62.2783 62.6079 -6.54366 -7.56536 -8.17652 -11.8408 TIMING: 48215000 CPU: 63115.5, 0.00888385/step Wall: 63115.5, 0.00888385/step, 4.40491 hours remaining, 3763.257812 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: 48215000 1892.0653 10357.6461 6828.0949 89.6998 -67476.9702 -767.0574 0.0000 0.0000 22013.7614 -27062.7601 311.0876 -49076.5215 -26890.6072 310.3706 -38.4198 -22.6428 310766.3407 -16.2301 -15.4414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48215000 PRESSURE: 48215500 123.369 -69.8665 210.827 -69.8665 -29.0131 -94.0059 210.827 -94.0059 334.011 GPRESSURE: 48215500 351.348 21.9175 224.523 -4.46989 -133.717 -0.727067 104.846 -66.3983 250.968 PRESSAVG: 48215500 -76.7208 -64.0606 56.2109 -64.0606 47.271 20.7831 56.2109 20.7831 -0.432976 GPRESSAVG: 48215500 -77.4722 -65.2377 55.3903 -62.4135 48.0292 20.0559 56.6617 22.0524 -1.17855 TIMING: 48215500 CPU: 63119.9, 0.0088445/step Wall: 63119.9, 0.00884449/step, 4.38417 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48215500 1911.9451 10390.6865 6819.0675 80.1180 -67809.3029 -559.6491 0.0000 0.0000 21941.0501 -27226.0847 310.0601 -49167.1348 -27063.3256 310.9573 142.7889 156.1999 310788.9781 -9.9609 -10.2072 PRESSURE: 48216000 108.716 -49.8817 -17.6559 -49.8817 35.6065 541.597 -17.6559 541.597 150.112 GPRESSURE: 48216000 47.6531 240.514 -37.0125 -107.636 145.235 398.04 61.8149 630.076 107.5 PRESSAVG: 48216000 -8.50989 -28.4909 -13.9231 -28.4909 18.1252 46.2038 -13.9231 46.2038 -12.999 GPRESSAVG: 48216000 -10.5486 -30.8561 -14.3287 -28.1072 19.393 46.7721 -14.6634 44.2297 -13.109 TIMING: 48216000 CPU: 63124.4, 0.00887655/step Wall: 63124.4, 0.00887655/step, 4.39882 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48216000 1878.0406 10422.7164 6888.4160 70.8242 -67525.2047 -846.0047 0.0000 0.0000 21815.1757 -27296.0365 308.2813 -49111.2122 -27121.4347 309.9884 98.1448 100.1294 309437.1499 -1.1279 -1.4216 PRESSURE: 48216500 670.877 -618.289 232.691 -618.289 -253.723 -140.393 232.691 -140.393 -212.98 GPRESSURE: 48216500 475.66 -482.713 149.684 -598.571 -186.061 -138.655 121.904 -228.063 -85.0435 PRESSAVG: 48216500 16.9135 -47.5527 2.99642 -47.5527 23.8372 -30.6888 2.99642 -30.6888 9.06292 GPRESSAVG: 48216500 16.8651 -48.7217 4.99877 -47.3036 24.2394 -29.5229 1.77529 -31.6275 9.54753 TIMING: 48216500 CPU: 63128.8, 0.00894818/step Wall: 63128.8, 0.00894818/step, 4.43308 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48216500 1785.2905 10410.0783 6865.9060 78.6294 -67886.2944 -583.2416 0.0000 0.0000 22099.3495 -27230.2822 312.2971 -49329.6318 -27058.4197 309.9811 68.0578 68.1850 310051.6541 16.6045 16.8840 LDB: ============= START OF LOAD BALANCING ============== 63130.8 LDB: ============== END OF LOAD BALANCING =============== 63130.8 LDB: =============== DONE WITH MIGRATION ================ 63130.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63131.1 LDB: Largest compute 87 load 0.038597 is 12.9% of average load 0.299721 LDB: Average compute 0.011393 is 3.8% of average load 0.299721 LDB: TIME 63131.1 LOAD: AVG 0.299721 MAX 0.32637 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63131.2 LOAD: AVG 0.299721 MAX 0.32637 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63131.2 LOAD: AVG 0.299721 MAX 0.317493 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63131.2 LDB: =============== DONE WITH MIGRATION ================ 63131.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48217000 300.591 -264.543 18.428 -264.543 -45.3464 -309.122 18.428 -309.122 319.876 GPRESSURE: 48217000 243.454 -197.763 -179.565 -79.0733 130.703 -397.535 -63.594 -291.677 222.616 PRESSAVG: 48217000 -7.34943 -63.7552 -21.417 -63.7552 9.35401 17.8399 -21.417 17.8399 18.1266 GPRESSAVG: 48217000 -6.67986 -62.0978 -21.0009 -64.1811 9.83048 18.0597 -18.548 15.3078 19.5062 TIMING: 48217000 CPU: 63133.3, 0.008917/step Wall: 63133.3, 0.008917/step, 4.41639 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48217000 1894.4335 10456.2567 6866.7267 72.2959 -67698.1910 -552.5177 0.0000 0.0000 21934.4921 -27026.5038 309.9674 -48960.9959 -26858.4016 310.8325 191.7068 198.9244 311256.1974 6.7104 7.5523 PRESSURE: 48217500 456.883 -111.82 -46.9148 -111.82 661.511 198.523 -46.9148 198.523 21.5243 GPRESSURE: 48217500 419.233 -92.081 106.16 16.2737 636.641 274.177 -87.1925 149.18 117.867 PRESSAVG: 48217500 28.2185 -7.97322 -37.4652 -7.97322 36.7954 -15.9978 -37.4652 -15.9978 -7.20519 GPRESSAVG: 48217500 27.8704 -6.98156 -35.8797 -10.1603 38.9644 -17.5899 -38.7186 -14.6199 -7.45945 TIMING: 48217500 CPU: 63137.8, 0.00890586/step Wall: 63137.8, 0.00890586/step, 4.40964 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48217500 1872.8141 10342.0646 6859.9763 87.5193 -67596.3750 -697.7909 0.0000 0.0000 22086.2880 -27045.5036 312.1125 -49131.7917 -26876.4606 311.0434 379.9727 391.2468 309943.0589 19.2696 19.7918 PRESSURE: 48218000 -513.58 -287.94 93.0153 -287.94 -134.867 -74.5635 93.0153 -74.5635 -395.431 GPRESSURE: 48218000 -555.369 -128.921 133.978 -213.449 -125.378 -133.26 252.662 -158.903 -315.702 PRESSAVG: 48218000 -14.7188 -31.4013 46.2796 -31.4013 -17.4814 -1.89426 46.2796 -1.89426 -24.4084 GPRESSAVG: 48218000 -15.4376 -33.207 44.3132 -29.3192 -17.0739 -2.8452 47.4456 -2.58447 -24.9526 TIMING: 48218000 CPU: 63142.2, 0.00887016/step Wall: 63142.2, 0.00887016/step, 4.39073 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48218000 1860.2583 10324.5591 6806.2406 77.1806 -67400.0115 -729.1266 0.0000 0.0000 21823.5456 -27237.3539 308.3995 -49060.8995 -27063.6747 310.2769 -347.9592 -332.1496 310305.6631 -18.8695 -19.1547 LDB: ============= START OF LOAD BALANCING ============== 63145 LDB: ============== END OF LOAD BALANCING =============== 63145 LDB: =============== DONE WITH MIGRATION ================ 63145 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63145.4 LDB: Largest compute 83 load 0.040755 is 13.5% of average load 0.301255 LDB: Average compute 0.011399 is 3.8% of average load 0.301255 LDB: TIME 63145.4 LOAD: AVG 0.301255 MAX 0.322264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63145.4 LOAD: AVG 0.301255 MAX 0.322264 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63145.4 LOAD: AVG 0.301255 MAX 0.319193 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63145.4 LDB: =============== DONE WITH MIGRATION ================ 63145.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48218500 122.561 -89.6093 16.0535 -89.6093 -741.689 95.0286 16.0535 95.0286 45.1642 GPRESSURE: 48218500 186.653 -115.986 -19.1323 -36.4956 -689.885 256.594 14.9476 60.3263 9.46097 PRESSAVG: 48218500 26.9649 -25.389 27.0217 -25.389 1.25375 -10.771 27.0217 -10.771 -13.5591 GPRESSAVG: 48218500 28.3202 -25.3807 29.5038 -24.6354 -0.743842 -8.78708 24.0766 -11.3201 -13.2352 TIMING: 48218500 CPU: 63146.7, 0.00896619/step Wall: 63146.7, 0.00896619/step, 4.43702 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48218500 1898.8320 10424.4530 6861.8907 84.4260 -67331.8082 -857.6705 0.0000 0.0000 21782.6109 -27137.2662 307.8211 -48919.8771 -26968.0009 310.3607 -191.3213 -164.5904 310352.7675 4.8865 4.7804 PRESSURE: 48219000 -133.543 -142.69 -493.85 -142.69 446.4 -271.01 -493.85 -271.01 479.324 GPRESSURE: 48219000 19.5759 -27.0742 -575.837 -378.557 513.423 -332.503 -428.091 -101.962 283.282 PRESSAVG: 48219000 27.5948 -54.7999 -31.2908 -54.7999 -11.3918 67.6714 -31.2908 67.6714 -26.7322 GPRESSAVG: 48219000 29.2478 -54.9509 -32.7475 -56.4234 -11.5933 64.5934 -31.5424 69.7242 -26.9769 TIMING: 48219000 CPU: 63151.1, 0.00893298/step Wall: 63151.1, 0.00893298/step, 4.41934 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48219000 1875.6734 10325.8727 6828.6451 68.8342 -67514.7203 -757.8186 0.0000 0.0000 21943.6224 -27229.8911 310.0964 -49173.5135 -27051.9050 310.0672 264.0602 272.0936 309745.1843 -3.5097 -3.1074 PRESSURE: 48219500 -445.531 -271.102 -208.621 -271.102 748.249 -135.065 -208.621 -135.065 281.347 GPRESSURE: 48219500 -429.255 -47.2792 -399.096 -430.098 759.892 39.764 -200.74 -73.8661 325.41 PRESSAVG: 48219500 1.88095 -34.7804 -9.9102 -34.7804 -62.5498 -27.9391 -9.9102 -27.9391 5.99389 GPRESSAVG: 48219500 2.16516 -33.4133 -10.0662 -35.664 -61.8101 -28.1019 -9.70877 -28.7858 5.99528 TIMING: 48219500 CPU: 63155.6, 0.00889518/step Wall: 63155.6, 0.00889518/step, 4.39941 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48219500 1853.6511 10521.1753 6834.6914 85.7873 -67437.9185 -751.7939 0.0000 0.0000 22127.1206 -26767.2866 312.6895 -48894.4072 -26597.3230 311.7503 194.6886 218.6823 311221.2591 -18.2250 -17.8832 LDB: ============= START OF LOAD BALANCING ============== 63159.3 LDB: ============== END OF LOAD BALANCING =============== 63159.3 LDB: =============== DONE WITH MIGRATION ================ 63159.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63159.6 LDB: Largest compute 122 load 0.038261 is 12.8% of average load 0.299707 LDB: Average compute 0.011360 is 3.8% of average load 0.299707 LDB: TIME 63159.6 LOAD: AVG 0.299707 MAX 0.32039 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63159.7 LOAD: AVG 0.299707 MAX 0.32039 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63159.7 LOAD: AVG 0.299707 MAX 0.317081 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63159.7 LDB: =============== DONE WITH MIGRATION ================ 63159.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48220000 WRITING COORDINATES TO RESTART FILE AT STEP 48220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48220000 -366.203 -312.131 276.058 -312.131 -40.403 -22.2096 276.058 -22.2096 -7.31826 GPRESSURE: 48220000 -316.775 -201.681 391.96 -146.477 141.295 -17.6846 95.0945 -95.1808 -118.992 PRESSAVG: 48220000 14.9421 -19.3535 52.4701 -19.3535 -42.4626 22.7198 52.4701 22.7198 -11.5671 GPRESSAVG: 48220000 14.0907 -18.1943 53.6991 -22.2309 -39.6742 22.9353 51.1512 22.4572 -11.6299 TIMING: 48220000 CPU: 63160, 0.00888302/step Wall: 63160, 0.00888302/step, 4.39216 hours remaining, 3763.257812 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: 48220000 1882.9246 10436.8995 6814.5995 90.3526 -67769.8719 -634.3017 0.0000 0.0000 21988.4047 -27190.9927 310.7292 -49179.3974 -27013.4087 312.1609 -137.9748 -98.1571 310527.5441 -13.0292 -12.4045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48220000 PRESSURE: 48220500 -494.012 41.624 -17.727 41.624 -282.4 178.132 -17.727 178.132 294.437 GPRESSURE: 48220500 -372.43 182.219 -231.907 165.445 -318.352 364.906 -47.6265 89.7292 322.193 PRESSAVG: 48220500 50.4811 -76.6795 8.11662 -76.6795 -40.7128 -22.4669 8.11662 -22.4669 31.655 GPRESSAVG: 48220500 52.791 -77.287 7.9208 -77.0179 -41.9043 -22.7462 7.30395 -21.6793 31.2523 TIMING: 48220500 CPU: 63164.5, 0.00893173/step Wall: 63164.5, 0.00893173/step, 4.415 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48220500 1919.0040 10309.6773 6846.5062 73.6189 -67581.3136 -689.9475 0.0000 0.0000 22087.7753 -27034.6793 312.1335 -49122.4546 -26862.5758 312.1860 -160.6582 -122.8630 311058.3277 13.8078 14.0464 PRESSURE: 48221000 91.4277 112.74 240.909 112.74 100.878 -247.485 240.909 -247.485 -748.809 GPRESSURE: 48221000 152.071 59.5854 141.555 -46.9711 179.995 -301.394 187.877 -400.216 -776.558 PRESSAVG: 48221000 -52.6695 -59.7574 17.9541 -59.7574 -7.35287 95.7935 17.9541 95.7935 -6.72685 GPRESSAVG: 48221000 -52.7669 -59.6352 19.8089 -60.7314 -6.62535 96.8832 18.5815 95.956 -5.34195 TIMING: 48221000 CPU: 63168.9, 0.008898/step Wall: 63168.9, 0.008898/step, 4.39709 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48221000 1867.2314 10428.4395 6811.8818 78.2932 -67805.3851 -480.6905 0.0000 0.0000 22040.5607 -27059.6689 311.4663 -49100.2296 -26876.6708 310.7963 -185.5009 -148.1639 311596.9278 -22.2497 -21.5781 LDB: ============= START OF LOAD BALANCING ============== 63173.6 LDB: ============== END OF LOAD BALANCING =============== 63173.6 LDB: =============== DONE WITH MIGRATION ================ 63173.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63174 LDB: Largest compute 280 load 0.039922 is 13.3% of average load 0.299693 LDB: Average compute 0.011350 is 3.8% of average load 0.299693 LDB: TIME 63174 LOAD: AVG 0.299693 MAX 0.324465 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63174 LOAD: AVG 0.299693 MAX 0.324465 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63174 LOAD: AVG 0.299693 MAX 0.317212 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63174 LDB: =============== DONE WITH MIGRATION ================ 63174 Info: useSync: 1 useProxySync: 0 PRESSURE: 48221500 -791.105 8.16205 -33.3508 8.16205 -2.52241 -89.0411 -33.3508 -89.0411 590.495 GPRESSURE: 48221500 -643.146 137.592 -217.286 -95.6724 -0.0827646 -63.4813 -290.459 -195.137 500.322 PRESSAVG: 48221500 -20.7842 -1.348 0.481925 -1.348 13.4235 -29.2626 0.481925 -29.2626 -5.07964 GPRESSAVG: 48221500 -20.673 -0.160224 1.51998 -2.50466 11.2808 -28.816 1.44654 -27.3707 -5.10522 TIMING: 48221500 CPU: 63173.5, 0.0090227/step Wall: 63173.5, 0.00902269/step, 4.45746 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48221500 1836.4176 10537.3589 6833.6814 81.7717 -67633.5558 -712.8716 0.0000 0.0000 22040.6099 -27016.5879 311.4670 -49057.1979 -26844.3766 311.1777 -67.7108 -47.6356 310156.1933 -4.1468 -4.8325 PRESSURE: 48222000 218.79 -260.434 148.349 -260.434 -52.6652 380.516 148.349 380.516 183.07 GPRESSURE: 48222000 170.355 -324.035 28.5267 74.1389 -114.579 440.85 189.377 316.676 334.854 PRESSAVG: 48222000 -31.0552 -54.6962 47.2815 -54.6962 -10.1061 40.8311 47.2815 40.8311 7.37342 GPRESSAVG: 48222000 -30.6354 -57.2018 47.9335 -52.9937 -10.2986 40.6481 46.2122 37.9585 6.27908 TIMING: 48222000 CPU: 63177.9, 0.00889293/step Wall: 63177.9, 0.00889293/step, 4.39212 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48222000 1861.7785 10420.7777 6816.7681 93.5046 -67721.0660 -685.4224 0.0000 0.0000 21795.7456 -27417.9139 308.0067 -49213.6595 -27247.1790 310.4981 116.3985 130.2101 311487.8526 -11.2626 -11.5516 PRESSURE: 48222500 118.157 211.311 -198.326 211.311 609.753 283.757 -198.326 283.757 -267.912 GPRESSURE: 48222500 60.8601 171.802 -10.9427 124.829 602.934 157.995 -228.312 241.208 -181.853 PRESSAVG: 48222500 36.7803 -38.175 27.8028 -38.175 -56.5645 43.7625 27.8028 43.7625 -1.26861 GPRESSAVG: 48222500 36.7906 -34.3742 26.8051 -38.2316 -55.5459 44.3062 27.1171 46.3173 -1.12986 TIMING: 48222500 CPU: 63182.3, 0.00883846/step Wall: 63182.3, 0.00883846/step, 4.36399 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48222500 1846.3148 10453.0502 6755.6937 82.4904 -67850.6186 -660.2726 0.0000 0.0000 22184.1376 -27189.2044 313.4953 -49373.3421 -27014.1654 310.1477 153.3328 160.6469 310122.6684 -7.0176 -6.6284 LDB: ============= START OF LOAD BALANCING ============== 63187.8 LDB: ============== END OF LOAD BALANCING =============== 63187.8 LDB: =============== DONE WITH MIGRATION ================ 63187.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63188.2 LDB: Largest compute 280 load 0.043469 is 14.5% of average load 0.300624 LDB: Average compute 0.011399 is 3.8% of average load 0.300624 LDB: TIME 63188.2 LOAD: AVG 0.300624 MAX 0.327568 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63188.2 LOAD: AVG 0.300624 MAX 0.327568 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63188.2 LOAD: AVG 0.300624 MAX 0.317734 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63188.2 LDB: =============== DONE WITH MIGRATION ================ 63188.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48223000 -314.056 -79.667 -177.245 -79.667 285.925 207.623 -177.245 207.623 125.149 GPRESSURE: 48223000 -387.523 -122.526 -277.98 156.579 328.839 227.001 -42.0508 365.219 198.466 PRESSAVG: 48223000 9.4711 73.3749 -7.16597 73.3749 13.1645 -3.58482 -7.16597 -3.58482 17.9592 GPRESSAVG: 48223000 9.00559 70.8647 -6.73105 72.6085 13.8813 -2.17308 -7.07066 -3.55458 18.7429 TIMING: 48223000 CPU: 63186.8, 0.00888652/step Wall: 63186.8, 0.00888652/step, 4.38648 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48223000 1905.9014 10523.4750 6830.4165 86.0527 -67592.1618 -827.4428 0.0000 0.0000 22066.1985 -27007.5605 311.8286 -49073.7589 -26836.6164 311.1532 32.3394 46.5942 310293.0640 13.5316 13.8766 PRESSURE: 48223500 146 25.9821 106.575 25.9821 508.831 356.168 106.575 356.168 124.384 GPRESSURE: 48223500 257.534 -0.726991 -0.51206 11.4985 411.111 436.903 245.349 562.721 112.769 PRESSAVG: 48223500 -8.48056 9.71115 2.69363 9.71115 65.2734 13.7947 2.69363 13.7947 -14.0904 GPRESSAVG: 48223500 -8.55385 9.5322 1.83856 8.38367 65.3745 10.9843 4.17373 13.8543 -15.4816 TIMING: 48223500 CPU: 63191.2, 0.00889479/step Wall: 63191.2, 0.00889479/step, 4.38933 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48223500 1880.7396 10315.8918 6892.1295 77.6499 -67656.2214 -679.3544 0.0000 0.0000 21991.1475 -27178.0175 310.7680 -49169.1650 -26999.5098 311.8834 259.7382 260.4715 310478.6798 14.2341 13.7797 PRESSURE: 48224000 -296.006 290.493 44.3368 290.493 -626.031 -228.919 44.3368 -228.919 -11.5212 GPRESSURE: 48224000 -279.351 424.958 -9.96769 175.467 -522.679 -251.638 243.219 -216.817 -100.43 PRESSAVG: 48224000 -45.839 35.0681 18.794 35.0681 18.1306 24.9153 18.794 24.9153 13.952 GPRESSAVG: 48224000 -43.4039 36.0069 20.4806 34.7034 18.4532 24.8935 16.4715 25.2724 16.604 TIMING: 48224000 CPU: 63195.7, 0.0089082/step Wall: 63195.7, 0.0089082/step, 4.39471 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48224000 1934.3551 10408.6617 6817.1236 77.3478 -67489.7776 -768.3904 0.0000 0.0000 21663.0728 -27357.6069 306.1318 -49020.6798 -27187.1041 310.3726 -311.1863 -300.8197 310951.5223 -4.5855 -2.7822 PRESSURE: 48224500 -462.918 140.789 15.2886 140.789 320.107 -295.232 15.2886 -295.232 -457.421 GPRESSURE: 48224500 -446.87 115.862 -84.5515 -222.37 342.333 -350.733 18.9455 -101.134 -449.605 PRESSAVG: 48224500 -86.5835 44.7111 15.0213 44.7111 11.6379 -41.691 15.0213 -41.691 13.1018 GPRESSAVG: 48224500 -86.7552 42.1151 14.3021 44.2238 10.5828 -41.3883 15.4921 -41.9399 13.76 TIMING: 48224500 CPU: 63200.1, 0.00887854/step Wall: 63200.1, 0.00887854/step, 4.37885 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48224500 1823.7580 10270.6101 6858.4204 91.6985 -67507.1420 -799.8908 0.0000 0.0000 21964.4295 -27298.1163 310.3904 -49262.5458 -27120.6462 309.7016 -200.0771 -184.7140 310421.8862 -20.6146 -20.8041 LDB: ============= START OF LOAD BALANCING ============== 63202 LDB: ============== END OF LOAD BALANCING =============== 63202 LDB: =============== DONE WITH MIGRATION ================ 63202.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63202.4 LDB: Largest compute 280 load 0.038873 is 12.9% of average load 0.300835 LDB: Average compute 0.011393 is 3.8% of average load 0.300835 LDB: TIME 63202.4 LOAD: AVG 0.300835 MAX 0.332654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63202.4 LOAD: AVG 0.300835 MAX 0.332654 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63202.4 LOAD: AVG 0.300835 MAX 0.318799 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63202.4 LDB: =============== DONE WITH MIGRATION ================ 63202.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48225000 WRITING COORDINATES TO RESTART FILE AT STEP 48225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48225000 -702.192 27.7858 310.839 27.7858 410.255 -21.3872 310.839 -21.3872 -208.213 GPRESSURE: 48225000 -491.392 -32.4056 233.484 -135.415 376.306 -55.2615 169.918 -23.8313 -369.016 PRESSAVG: 48225000 -8.4469 44.8571 77.5529 44.8571 22.4419 21.5205 77.5529 21.5205 -16.6806 GPRESSAVG: 48225000 -6.82066 43.5861 79.0326 45.0865 21.4365 22.8322 77.3352 22.195 -16.5128 TIMING: 48225000 CPU: 63204.5, 0.00886705/step Wall: 63204.5, 0.00886705/step, 4.37195 hours remaining, 3763.257812 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: 48225000 1865.2984 10370.7424 6822.1159 84.6272 -67948.6449 -540.6989 0.0000 0.0000 21911.6737 -27434.8863 309.6449 -49346.5600 -27262.7341 309.6125 -166.7167 -161.3671 310350.7693 -0.8952 -0.6323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48225000 PRESSURE: 48225500 -545.168 -47.0262 -64.0577 -47.0262 -762.017 439.625 -64.0577 439.625 -584.04 GPRESSURE: 48225500 -508.094 -180.479 -302.365 67.6221 -651.283 370.096 -61.2407 249.413 -628.46 PRESSAVG: 48225500 5.23036 56.9904 34.9502 56.9904 2.20268 37.3427 34.9502 37.3427 -23.4007 GPRESSAVG: 48225500 4.48903 56.7547 36.7716 56.0121 3.25084 37.8045 34.7331 37.5941 -24.9306 TIMING: 48225500 CPU: 63209, 0.00889865/step Wall: 63209, 0.00889864/step, 4.38629 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48225500 1828.2487 10323.7380 6807.7934 81.6941 -67340.4789 -959.1176 0.0000 0.0000 21862.9655 -27395.1567 308.9566 -49258.1223 -27223.4092 309.4941 -630.4083 -595.9457 311146.8264 -5.3226 -5.7303 PRESSURE: 48226000 -278.011 -114.123 24.48 -114.123 -823.089 -226.012 24.48 -226.012 52.9432 GPRESSURE: 48226000 -380.631 -92.9386 83.792 -202.618 -636.695 -188.331 11.7654 -222.866 -6.54292 PRESSAVG: 48226000 9.74368 27.2203 -32.656 27.2203 -20.5391 33.8056 -32.656 33.8056 0.217726 GPRESSAVG: 48226000 10.0033 28.3414 -32.6241 27.3379 -20.6307 32.5831 -31.3089 35.1662 1.6517 TIMING: 48226000 CPU: 63213.4, 0.00885248/step Wall: 63213.4, 0.00885248/step, 4.36231 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48226000 1907.5027 10296.3118 6793.8467 93.9338 -67499.6469 -839.8067 0.0000 0.0000 22037.8142 -27210.0444 311.4275 -49247.8586 -27040.2779 310.0316 -349.3858 -341.2896 310776.2234 -3.5259 -2.9919 LDB: ============= START OF LOAD BALANCING ============== 63216.2 LDB: ============== END OF LOAD BALANCING =============== 63216.2 LDB: =============== DONE WITH MIGRATION ================ 63216.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63216.6 LDB: Largest compute 280 load 0.039602 is 13.2% of average load 0.300289 LDB: Average compute 0.011395 is 3.8% of average load 0.300289 LDB: TIME 63216.6 LOAD: AVG 0.300289 MAX 0.317428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63216.6 LOAD: AVG 0.300289 MAX 0.317428 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63216.6 LOAD: AVG 0.300289 MAX 0.317428 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63216.6 LDB: =============== DONE WITH MIGRATION ================ 63216.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48226500 197.595 -297.576 80.7713 -297.576 -155.653 -77.1224 80.7713 -77.1224 -500.207 GPRESSURE: 48226500 197.215 -134.274 52.4321 -317.714 -227.196 -256.65 -36.0074 -253.452 -396.608 PRESSAVG: 48226500 30.9517 -49.1308 -13.5726 -49.1308 -68.1447 29.0621 -13.5726 29.0621 40.3269 GPRESSAVG: 48226500 30.1571 -47.4498 -13.0386 -52.0116 -68.2766 29.8914 -14.7702 29.351 41.3328 TIMING: 48226500 CPU: 63217.8, 0.00879151/step Wall: 63217.8, 0.00879151/step, 4.33104 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48226500 1933.1588 10321.0766 6822.9524 87.1523 -67624.8205 -753.4496 0.0000 0.0000 22226.4242 -26987.5058 314.0928 -49213.9300 -26805.8509 311.6054 -152.7547 -142.1962 310444.4852 1.0446 1.0711 PRESSURE: 48227000 -417.26 219.471 -128.242 219.471 -361.053 -157.006 -128.242 -157.006 151.581 GPRESSURE: 48227000 -541.783 321.522 -46.6664 9.35798 -233.563 -167.449 -151.519 -353.021 125.453 PRESSAVG: 48227000 14.4616 -8.99808 11.8574 -8.99808 22.7556 24.2898 11.8574 24.2898 -22.0552 GPRESSAVG: 48227000 13.3791 -9.76071 12.7834 -8.01832 23.3442 24.4291 13.267 22.9684 -21.4068 TIMING: 48227000 CPU: 63222.2, 0.00882359/step Wall: 63222.2, 0.00882359/step, 4.34562 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48227000 1848.7523 10333.5356 6838.8435 81.2281 -67592.3937 -619.0575 0.0000 0.0000 21892.4095 -27216.6822 309.3727 -49109.0917 -27043.2588 310.5539 -208.9108 -216.6312 311081.3073 5.0540 5.1055 PRESSURE: 48227500 249.523 448.635 -284.421 448.635 384.959 -336.057 -284.421 -336.057 -192.566 GPRESSURE: 48227500 238.656 392.787 -248.58 385.212 356.196 -325.633 -355.529 -222.253 -85.3693 PRESSAVG: 48227500 -2.61406 75.1671 -32.6133 75.1671 18.1146 -25.7775 -32.6133 -25.7775 -18.2209 GPRESSAVG: 48227500 -0.278025 73.9805 -32.4012 77.4402 16.1855 -24.1175 -29.7515 -23.0378 -19.4802 TIMING: 48227500 CPU: 63226.7, 0.0089412/step Wall: 63226.7, 0.00894119/step, 4.4023 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48227500 1857.7796 10386.2050 6891.2121 90.8825 -67601.6391 -576.7777 0.0000 0.0000 21872.7129 -27079.6247 309.0944 -48952.3376 -26904.2914 311.2352 147.3054 169.8278 310653.4191 -0.9068 -1.1909 LDB: ============= START OF LOAD BALANCING ============== 63230.4 LDB: ============== END OF LOAD BALANCING =============== 63230.4 LDB: =============== DONE WITH MIGRATION ================ 63230.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63230.8 LDB: Largest compute 280 load 0.039191 is 13.0% of average load 0.300485 LDB: Average compute 0.011380 is 3.8% of average load 0.300485 LDB: TIME 63230.8 LOAD: AVG 0.300485 MAX 0.320243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63230.8 LOAD: AVG 0.300485 MAX 0.320243 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63230.8 LOAD: AVG 0.300485 MAX 0.318244 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63230.8 LDB: =============== DONE WITH MIGRATION ================ 63230.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48228000 27.0762 -406.911 10.8811 -406.911 483.463 180.99 10.8811 180.99 -331.865 GPRESSURE: 48228000 60.6633 -409.059 -23.3988 -479.192 361.898 299.147 -103.711 13.7908 -160.086 PRESSAVG: 48228000 -26.8111 24.8089 -35.4367 24.8089 76.0246 43.9992 -35.4367 43.9992 -13.5963 GPRESSAVG: 48228000 -28.2352 27.2044 -35.0167 25.1729 76.2964 43.228 -35.4491 43.5393 -13.7021 TIMING: 48228000 CPU: 63231.1, 0.00891406/step Wall: 63231.1, 0.00891406/step, 4.3877 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48228000 1865.9022 10457.1342 6862.7121 83.9426 -67520.9693 -657.3519 0.0000 0.0000 21888.7816 -27019.8485 309.3214 -48908.6301 -26851.6536 311.1461 59.5581 87.4915 310888.1058 11.8724 11.4530 PRESSURE: 48228500 21.9906 -174.687 -248.614 -174.687 -261.341 417.877 -248.614 417.877 100.76 GPRESSURE: 48228500 -93.0997 -72.3067 -94.6577 -361.314 -105.719 368.615 -247.108 294.905 122.363 PRESSAVG: 48228500 41.0836 -10.3558 -8.66672 -10.3558 -0.300067 44.6905 -8.66672 44.6905 -8.03543 GPRESSAVG: 48228500 41.2685 -8.79656 -8.58303 -8.99124 -2.11306 43.1468 -8.81649 42.6923 -8.76744 TIMING: 48228500 CPU: 63235.6, 0.00893089/step Wall: 63235.6, 0.00893089/step, 4.39474 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48228500 1861.1616 10267.1717 6853.0137 75.9292 -67598.0143 -638.9061 0.0000 0.0000 21906.4967 -27273.1474 309.5718 -49179.6441 -27092.8483 310.3783 -46.1968 -25.4850 310675.5919 10.9160 10.1293 PRESSURE: 48229000 -480.855 -86.5332 36.6489 -86.5332 54.893 -57.1146 36.6489 -57.1146 80.4039 GPRESSURE: 48229000 -542.137 -64.6665 53.4183 -5.97027 130.568 -74.8238 -130.726 -141.198 80.8496 PRESSAVG: 48229000 -3.36227 -23.8339 22.9216 -23.8339 15.2186 -15.5141 22.9216 -15.5141 31.845 GPRESSAVG: 48229000 -2.41916 -25.2838 23.4148 -21.0081 14.9697 -14.227 23.0216 -13.2245 32.4021 TIMING: 48229000 CPU: 63240.1, 0.00893564/step Wall: 63240.1, 0.00893564/step, 4.39584 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48229000 1895.7647 10358.9803 6807.5935 86.5764 -67474.2134 -798.3327 0.0000 0.0000 22045.7049 -27077.9264 311.5390 -49123.6312 -26894.6747 309.5128 -115.1861 -110.2401 310737.1655 14.5671 14.9842 LDB: ============= START OF LOAD BALANCING ============== 63244.7 LDB: ============== END OF LOAD BALANCING =============== 63244.7 LDB: =============== DONE WITH MIGRATION ================ 63244.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63245.1 LDB: Largest compute 112 load 0.042252 is 14.1% of average load 0.299635 LDB: Average compute 0.011335 is 3.8% of average load 0.299635 LDB: TIME 63245.1 LOAD: AVG 0.299635 MAX 0.319917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63245.1 LOAD: AVG 0.299635 MAX 0.319917 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63245.1 LOAD: AVG 0.299635 MAX 0.316775 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63245.1 LDB: =============== DONE WITH MIGRATION ================ 63245.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48229500 274.137 -616.555 73.9585 -616.555 94.4871 446.991 73.9585 446.991 -179.793 GPRESSURE: 48229500 172.581 -575.928 -132.812 -483.214 153.7 369.594 78.1452 179.268 -59.3514 PRESSAVG: 48229500 -17.8559 -30.6033 28.9154 -30.6033 18.8349 -36.2177 28.9154 -36.2177 -26.6418 GPRESSAVG: 48229500 -19.3886 -31.1558 31.0744 -32.0272 16.9665 -37.468 28.4185 -36.0584 -24.8295 TIMING: 48229500 CPU: 63244.5, 0.00892613/step Wall: 63244.5, 0.00892613/step, 4.38992 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48229500 1872.8941 10328.0976 6834.1504 74.3829 -67576.9407 -649.6206 0.0000 0.0000 21799.5321 -27317.5044 308.0602 -49117.0365 -27142.1467 310.3191 62.9438 88.9765 309830.5969 -8.5543 -9.0839 WRITING COORDINATES TO DCD FILE AT STEP 48230000 WRITING COORDINATES TO RESTART FILE AT STEP 48230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48230000 246.004 -470.192 -301.694 -470.192 -286.968 -106.602 -301.694 -106.602 161.858 GPRESSURE: 48230000 5.16639 -425.868 -300.207 -141.089 33.1699 -27.997 -205.518 -220.438 141.797 PRESSAVG: 48230000 -22.3609 -122.527 -50.6556 -122.527 9.57475 -17.3262 -50.6556 -17.3262 -11.3917 GPRESSAVG: 48230000 -22.0201 -119.477 -50.851 -119.262 8.97826 -18.8595 -49.9398 -18.1698 -10.9672 TIMING: 48230000 CPU: 63249, 0.00892971/step Wall: 63249, 0.00892971/step, 4.39044 hours remaining, 3763.257812 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: 48230000 1896.2089 10247.6252 6819.5873 89.0388 -67440.3099 -822.2354 0.0000 0.0000 22045.0615 -27165.0237 311.5299 -49210.0851 -26989.4286 310.9322 40.2982 60.0443 310636.7228 -8.0593 -8.0030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48230000 PRESSURE: 48230500 -92.3457 -53.3039 571.723 -53.3039 190.299 -34.4224 571.723 -34.4224 398.629 GPRESSURE: 48230500 23.9545 -37.534 432.96 -191.007 94.877 -338.986 400.527 60.9202 472.282 PRESSAVG: 48230500 -2.80713 17.5871 37.123 17.5871 24.1013 -7.35592 37.123 -7.35592 -11.1393 GPRESSAVG: 48230500 -2.43192 17.5295 37.7162 14.0866 23.0286 -5.68708 35.5389 -7.61625 -10.2418 TIMING: 48230500 CPU: 63253.5, 0.00896391/step Wall: 63253.5, 0.00896391/step, 4.40601 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48230500 1861.3138 10430.8245 6869.8375 85.7224 -67387.4257 -849.3116 0.0000 0.0000 21806.6160 -27182.4232 308.1603 -48989.0392 -27013.4025 309.7557 165.5278 197.0379 310782.3996 3.3849 3.4516 LDB: ============= START OF LOAD BALANCING ============== 63259 LDB: ============== END OF LOAD BALANCING =============== 63259 LDB: =============== DONE WITH MIGRATION ================ 63259 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63259.4 LDB: Largest compute 280 load 0.040411 is 13.5% of average load 0.300049 LDB: Average compute 0.011374 is 3.8% of average load 0.300049 LDB: TIME 63259.4 LOAD: AVG 0.300049 MAX 0.327715 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63259.4 LOAD: AVG 0.300049 MAX 0.327715 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63259.4 LOAD: AVG 0.300049 MAX 0.317489 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63259.4 LDB: =============== DONE WITH MIGRATION ================ 63259.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48231000 256.634 177.608 392.564 177.608 -24.2442 272.657 392.564 272.657 -211.636 GPRESSURE: 48231000 288.257 113.189 377.167 193.422 40.1245 281.259 601.835 364.591 -250.827 PRESSAVG: 48231000 -45.3164 -19.7548 7.95078 -19.7548 68.9812 -13.1866 7.95078 -13.1866 3.78882 GPRESSAVG: 48231000 -47.9244 -17.6391 8.59145 -19.7054 68.631 -11.9705 7.63113 -13.1693 2.71342 TIMING: 48231000 CPU: 63258, 0.00893112/step Wall: 63258, 0.00893113/step, 4.38866 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48231000 1875.5283 10288.8641 6901.7766 88.8523 -67783.4524 -675.5422 0.0000 0.0000 21894.0911 -27409.8824 309.3965 -49303.9734 -27238.8305 309.8100 6.9179 25.8516 309673.9582 9.1512 7.8067 PRESSURE: 48231500 -186.907 -64.4396 127.563 -64.4396 64.2465 34.0256 127.563 34.0256 341.096 GPRESSURE: 48231500 -162.907 -115.132 51.2764 -117.542 108.534 -89.7423 227.178 79.2434 304.686 PRESSAVG: 48231500 46.2854 4.45406 20.2983 4.45406 -52.8842 1.04337 20.2983 1.04337 -4.44882 GPRESSAVG: 48231500 46.1334 2.5747 18.4125 2.83027 -54.4336 1.65421 19.7785 -0.581955 -4.11736 TIMING: 48231500 CPU: 63262.4, 0.00887168/step Wall: 63262.4, 0.00887168/step, 4.35821 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48231500 1865.6515 10345.3982 6885.3488 99.0283 -67787.8347 -628.0347 0.0000 0.0000 21997.5057 -27222.9368 310.8579 -49220.4426 -27056.4900 309.0453 72.8119 83.4379 311994.9515 -3.6825 -4.1392 PRESSURE: 48232000 612.248 63.5795 417.596 63.5795 289.539 -133.236 417.596 -133.236 -207.01 GPRESSURE: 48232000 601.03 219.601 356.92 -36.259 355.221 -367.001 445.441 -34.6579 -264.17 PRESSAVG: 48232000 31.029 48.4539 7.53841 48.4539 -95.4104 -37.5942 7.53841 -37.5942 3.19438 GPRESSAVG: 48232000 30.5047 50.1168 9.28911 47.0555 -94.3396 -38.9805 6.24458 -37.0749 2.76657 TIMING: 48232000 CPU: 63266.8, 0.00890091/step Wall: 63266.8, 0.00890091/step, 4.37133 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48232000 1893.0765 10415.9211 6877.0543 74.0769 -67498.9073 -719.7225 0.0000 0.0000 22228.2813 -26730.2198 314.1191 -48958.5011 -26556.6983 310.5630 231.5924 230.6938 311797.5220 -20.3957 -20.3561 PRESSURE: 48232500 279.188 -310.782 354.243 -310.782 202.741 -146.846 354.243 -146.846 -267.591 GPRESSURE: 48232500 323.22 -536.981 235.983 -250.159 164.414 -87.1506 373.688 157.734 -171.733 PRESSAVG: 48232500 23.9082 -2.68482 20.4599 -2.68482 3.31296 -11.795 20.4599 -11.795 -2.02078 GPRESSAVG: 48232500 24.1382 -1.11778 22.4633 -3.95367 2.75304 -10.7649 18.6842 -13.3658 -2.13071 TIMING: 48232500 CPU: 63271.3, 0.00888543/step Wall: 63271.3, 0.00888543/step, 4.3625 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48232500 1807.4731 10366.9392 6787.4871 91.3422 -67593.9982 -584.7559 0.0000 0.0000 21872.2136 -27253.2991 309.0873 -49125.5127 -27089.1454 311.3426 71.4461 105.3001 311042.6017 8.4001 8.2535 LDB: ============= START OF LOAD BALANCING ============== 63273.2 LDB: ============== END OF LOAD BALANCING =============== 63273.2 LDB: =============== DONE WITH MIGRATION ================ 63273.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63273.6 LDB: Largest compute 280 load 0.039069 is 13.1% of average load 0.299360 LDB: Average compute 0.011343 is 3.8% of average load 0.299360 LDB: TIME 63273.6 LOAD: AVG 0.29936 MAX 0.331323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63273.6 LOAD: AVG 0.29936 MAX 0.331323 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63273.6 LOAD: AVG 0.29936 MAX 0.316772 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63273.6 LDB: =============== DONE WITH MIGRATION ================ 63273.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48233000 -271.736 199.781 129.004 199.781 -448.461 -140.632 129.004 -140.632 -653.887 GPRESSURE: 48233000 -221.475 346.304 5.33104 411.898 -338.96 -273.248 178.857 -113.071 -716.799 PRESSAVG: 48233000 19.1493 3.35615 33.2937 3.35615 -89.9283 62.9121 33.2937 62.9121 2.44705 GPRESSAVG: 48233000 19.8033 1.77911 30.8592 5.0818 -91.822 64.1236 35.4943 62.1161 1.01256 TIMING: 48233000 CPU: 63275.8, 0.0089765/step Wall: 63275.8, 0.0089765/step, 4.40596 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48233000 1887.8463 10365.5689 6836.0931 86.3781 -67639.9976 -745.6334 0.0000 0.0000 21870.7409 -27339.0035 309.0665 -49209.7445 -27173.1570 309.9178 -458.0280 -425.7445 310820.6319 -22.7773 -23.6687 PRESSURE: 48233500 -185.43 -146.277 186.029 -146.277 73.4664 46.5065 186.029 46.5065 136.945 GPRESSURE: 48233500 -67.9379 -163.979 181.71 -42.719 -83.9989 105.855 61.1659 166.34 261.712 PRESSAVG: 48233500 59.9432 -76.4413 25.354 -76.4413 -90.0501 2.57924 25.354 2.57924 23.0285 GPRESSAVG: 48233500 60.1989 -77.4028 25.0289 -77.8332 -89.201 3.52908 26.1775 3.97523 23.8877 TIMING: 48233500 CPU: 63280.2, 0.00883589/step Wall: 63280.2, 0.00883589/step, 4.33572 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48233500 1879.4786 10356.9953 6886.7536 93.9084 -67773.7661 -487.3889 0.0000 0.0000 21996.7414 -27047.2776 310.8471 -49044.0190 -26870.2358 310.7949 8.3271 36.5918 311218.3128 -2.3595 -1.7048 PRESSURE: 48234000 -208.023 277.912 274.304 277.912 -775.574 22.8759 274.304 22.8759 -780.778 GPRESSURE: 48234000 -331.95 184.58 318.095 354.13 -628.721 -44.2131 338.75 -123.441 -776.353 PRESSAVG: 48234000 -1.58999 -10.9899 -32.5345 -10.9899 -54.9358 4.46134 -32.5345 4.46134 -20.4313 GPRESSAVG: 48234000 -2.44994 -12.3354 -33.7452 -9.03581 -55.3806 4.03692 -31.3783 3.37052 -21.3651 TIMING: 48234000 CPU: 63284.7, 0.00893006/step Wall: 63284.7, 0.00893006/step, 4.38069 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48234000 1899.3672 10354.3637 6830.3341 76.6270 -67529.8259 -724.3972 0.0000 0.0000 22010.4255 -27083.1057 311.0404 -49093.5312 -26901.1413 311.0722 -588.1249 -579.0080 312529.4267 -25.6524 -26.3986 LDB: ============= START OF LOAD BALANCING ============== 63287.5 LDB: ============== END OF LOAD BALANCING =============== 63287.5 LDB: =============== DONE WITH MIGRATION ================ 63287.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63287.9 LDB: Largest compute 2532 load 0.042471 is 14.3% of average load 0.297703 LDB: Average compute 0.011301 is 3.8% of average load 0.297703 LDB: TIME 63287.9 LOAD: AVG 0.297703 MAX 0.318032 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63287.9 LOAD: AVG 0.297703 MAX 0.318032 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63287.9 LOAD: AVG 0.297703 MAX 0.315171 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63287.9 LDB: =============== DONE WITH MIGRATION ================ 63287.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48234500 216.71 -126.947 -274.614 -126.947 664.994 55.0769 -274.614 55.0769 522.664 GPRESSURE: 48234500 353.239 -29.3066 -218.315 -13.63 548.526 -29.6975 -313.314 149.075 502.885 PRESSAVG: 48234500 27.9925 3.74601 23.1604 3.74601 12.2922 -16.3207 23.1604 -16.3207 -24.4781 GPRESSAVG: 48234500 27.6014 3.49678 24.1471 3.1556 13.9106 -15.2557 24.5221 -16.3769 -25.0467 TIMING: 48234500 CPU: 63289.1, 0.00893555/step Wall: 63289.1, 0.00893555/step, 4.38214 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48234500 1867.7358 10363.0908 6810.6801 99.1031 -67842.7530 -497.3300 0.0000 0.0000 22104.5850 -27094.8882 312.3711 -49199.4732 -26921.2900 310.6595 468.1224 468.2164 310734.0278 5.2689 5.4884 WRITING COORDINATES TO DCD FILE AT STEP 48235000 WRITING COORDINATES TO RESTART FILE AT STEP 48235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48235000 -124.971 448.269 137.466 448.269 20.1005 270.13 137.466 270.13 -249.478 GPRESSURE: 48235000 -90.299 337.565 61.4151 295.442 -14.4696 204.743 229.162 248.414 -273.386 PRESSAVG: 48235000 21.7809 6.76916 5.84591 6.76916 -9.15265 -45.332 5.84591 -45.332 7.38174 GPRESSAVG: 48235000 20.4763 7.76173 6.801 4.49719 -9.27669 -46.2274 8.36758 -45.187 6.41693 TIMING: 48235000 CPU: 63293.6, 0.00892551/step Wall: 63293.6, 0.00892551/step, 4.37598 hours remaining, 3763.257812 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: 48235000 1862.3473 10394.5375 6820.3363 87.7329 -67920.0431 -692.9602 0.0000 0.0000 22087.7352 -27360.3141 312.1329 -49448.0493 -27179.7894 310.2824 -118.1162 -126.0516 309741.0591 6.6700 5.8722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48235000 PRESSURE: 48235500 325.858 -170.501 -99.7338 -170.501 -265.914 -132.594 -99.7338 -132.594 168.231 GPRESSURE: 48235500 413.618 -435.437 51.678 -352.914 -386.662 -78.884 -183.151 -135.279 259.58 PRESSAVG: 48235500 102.62 -61.1241 -16.5072 -61.1241 -53.9773 21.8026 -16.5072 21.8026 -3.62538 GPRESSAVG: 48235500 103.404 -59.9514 -16.7483 -60.9512 -54.7124 22.3573 -18.1968 22.9277 -4.83099 TIMING: 48235500 CPU: 63298, 0.00889152/step Wall: 63298, 0.00889152/step, 4.35808 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48235500 1887.4282 10295.1036 6824.5023 78.8340 -67840.1184 -689.8365 0.0000 0.0000 21817.8534 -27626.2333 308.3191 -49444.0868 -27458.4534 308.6121 76.0586 95.5116 309881.1115 15.0057 14.6201 LDB: ============= START OF LOAD BALANCING ============== 63301.8 LDB: ============== END OF LOAD BALANCING =============== 63301.8 LDB: =============== DONE WITH MIGRATION ================ 63301.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63302.1 LDB: Largest compute 280 load 0.041143 is 13.7% of average load 0.299230 LDB: Average compute 0.011391 is 3.8% of average load 0.299230 LDB: TIME 63302.1 LOAD: AVG 0.29923 MAX 0.319767 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63302.1 LOAD: AVG 0.29923 MAX 0.319767 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63302.1 LOAD: AVG 0.29923 MAX 0.317101 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63302.1 LDB: =============== DONE WITH MIGRATION ================ 63302.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48236000 -58.3145 -256.947 225.854 -256.947 -9.50675 6.51788 225.854 6.51788 563.288 GPRESSURE: 48236000 6.14857 -150.13 176.538 -154.004 37.2208 140.839 69.2015 88.9289 416.354 PRESSAVG: 48236000 65.852 -25.9114 -21.2085 -25.9114 -66.3817 44.9557 -21.2085 44.9557 22.0778 GPRESSAVG: 48236000 65.1999 -25.1938 -23.9464 -26.5922 -65.7831 43.789 -22.094 45.9638 22.1925 TIMING: 48236000 CPU: 63302.5, 0.00891699/step Wall: 63302.5, 0.00891699/step, 4.36933 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48236000 1827.7460 10291.6224 6804.9570 77.8796 -67724.7985 -664.6248 0.0000 0.0000 21804.3826 -27582.8358 308.1287 -49387.2184 -27415.0100 308.7213 165.1556 153.2411 310587.8252 7.1827 7.2031 PRESSURE: 48236500 -261.635 65.7373 289.569 65.7373 -665.469 103.24 289.569 103.24 -310.381 GPRESSURE: 48236500 -288.374 -17.0461 124.757 71.1267 -485.124 126.888 328.156 128.102 -432.06 PRESSAVG: 48236500 -20.9584 -92.8072 -1.19833 -92.8072 50.0764 -44.1123 -1.19833 -44.1123 -13.8915 GPRESSAVG: 48236500 -22.444 -95.3782 -0.985208 -91.7928 50.2628 -43.6051 0.191676 -44.9176 -14.0616 TIMING: 48236500 CPU: 63306.9, 0.00889618/step Wall: 63306.9, 0.00889618/step, 4.35789 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48236500 1903.0695 10245.8875 6806.9290 76.9877 -67253.8973 -828.4278 0.0000 0.0000 21843.5941 -27205.8571 308.6829 -49049.4512 -27039.7856 308.9557 -412.4947 -401.8525 312013.5593 5.0755 4.5858 PRESSURE: 48237000 672.615 240.533 95.2889 240.533 48.8049 318.234 95.2889 318.234 14.7757 GPRESSURE: 48237000 573.835 26.3901 33.0472 329.368 331.852 240.685 -42.1146 194.509 -63.9649 PRESSAVG: 48237000 20.5385 -17.4793 10.2217 -17.4793 -26.8056 -5.43615 10.2217 -5.43615 6.67962 GPRESSAVG: 48237000 19.9609 -16.733 11.0421 -15.8363 -26.6969 -6.78591 10.8937 -4.60649 7.74467 TIMING: 48237000 CPU: 63311.4, 0.00886249/step Wall: 63311.4, 0.00886249/step, 4.34016 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48237000 1891.1585 10283.3229 6827.5591 98.1320 -67641.7884 -578.6110 0.0000 0.0000 21879.2176 -27241.0093 309.1863 -49120.2269 -27075.5071 310.0330 245.3985 280.5743 310176.7656 0.1375 0.3362 LDB: ============= START OF LOAD BALANCING ============== 63316 LDB: ============== END OF LOAD BALANCING =============== 63316 LDB: =============== DONE WITH MIGRATION ================ 63316 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63316.4 LDB: Largest compute 121 load 0.044113 is 14.7% of average load 0.300202 LDB: Average compute 0.011395 is 3.8% of average load 0.300202 LDB: TIME 63316.4 LOAD: AVG 0.300202 MAX 0.324977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63316.4 LOAD: AVG 0.300202 MAX 0.324977 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63316.4 LOAD: AVG 0.300202 MAX 0.317763 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63316.4 LDB: =============== DONE WITH MIGRATION ================ 63316.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48237500 -24.0975 19.083 221.155 19.083 -527.447 183.073 221.155 183.073 329.544 GPRESSURE: 48237500 -103.038 24.6531 12.2526 -133.58 -302.528 179.492 19.962 -54.5827 250.107 PRESSAVG: 48237500 58.3435 -10.793 17.6015 -10.793 -7.38707 32.3205 17.6015 32.3205 -1.49671 GPRESSAVG: 48237500 58.0303 -11.6665 17.6006 -12.863 -6.15854 32.3414 19.0363 31.1392 -0.895065 TIMING: 48237500 CPU: 63315.8, 0.00892846/step Wall: 63315.8, 0.00892846/step, 4.37123 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48237500 1849.1133 10368.3481 6807.1082 74.1372 -67453.7860 -803.4961 0.0000 0.0000 21815.4628 -27343.1126 308.2853 -49158.5754 -27177.7019 310.6436 -74.0002 -51.8197 310408.6268 16.4866 16.9922 PRESSURE: 48238000 99.4325 -470.579 71.7491 -470.579 -112.062 140.46 71.7491 140.46 132.805 GPRESSURE: 48238000 124.667 -519.54 183.715 -383.293 -74.5205 47.4716 120.164 -59.8692 126.483 PRESSAVG: 48238000 25.8167 -86.8357 -66.0618 -86.8357 -54.3076 -64.8581 -66.0618 -64.8581 -10.4345 GPRESSAVG: 48238000 26.3196 -84.86 -63.1003 -85.2117 -56.2793 -63.478 -66.3865 -65.4768 -10.273 TIMING: 48238000 CPU: 63320.3, 0.00890293/step Wall: 63320.3, 0.00890293/step, 4.35749 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48238000 1824.4742 10176.6785 6817.8757 92.5942 -67601.6434 -757.1539 0.0000 0.0000 22153.9435 -27293.2312 313.0686 -49447.1747 -27109.7218 309.2942 40.0584 58.8765 311109.4345 -12.9751 -13.4109 PRESSURE: 48238500 -405.766 -120.573 -12.7789 -120.573 -448.019 -293.647 -12.7789 -293.647 -354.231 GPRESSURE: 48238500 -404.758 -95.8204 68.1368 75.3768 -364.923 -499.646 112.786 -93.3574 -443.272 PRESSAVG: 48238500 60.684 -12.2055 -0.737367 -12.2055 -37.6803 -29.3803 -0.737367 -29.3803 11.4896 GPRESSAVG: 48238500 61.6875 -12.9595 -0.0191986 -13.6241 -37.4776 -28.1666 -2.51262 -29.3321 10.9544 TIMING: 48238500 CPU: 63324.7, 0.00881729/step Wall: 63324.7, 0.00881729/step, 4.31435 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48238500 1827.2244 10339.9145 6822.1095 87.2574 -67372.7547 -832.0975 0.0000 0.0000 22084.3701 -27043.9764 312.0854 -49128.3465 -26873.9356 310.2209 -402.6721 -404.3177 311264.4339 11.4978 11.7214 LDB: ============= START OF LOAD BALANCING ============== 63330.2 LDB: ============== END OF LOAD BALANCING =============== 63330.2 LDB: =============== DONE WITH MIGRATION ================ 63330.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63330.5 LDB: Largest compute 280 load 0.041904 is 14.0% of average load 0.299087 LDB: Average compute 0.011355 is 3.8% of average load 0.299087 LDB: TIME 63330.5 LOAD: AVG 0.299087 MAX 0.31829 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63330.5 LOAD: AVG 0.299087 MAX 0.31829 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63330.5 LOAD: AVG 0.299087 MAX 0.316815 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63330.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63330.5 PRESSURE: 48239000 545.39 290.242 216.609 290.242 -61.1792 -510.745 216.609 -510.745 358.512 GPRESSURE: 48239000 521.29 145.863 64.4971 173.239 47.5746 -382.932 198.631 -581.847 338.355 PRESSAVG: 48239000 94.2539 6.37452 -34.6873 6.37452 -10.3737 -18.7152 -34.6873 -18.7152 -29.4213 GPRESSAVG: 48239000 95.0579 5.68382 -37.4479 9.30342 -9.07756 -19.7166 -33.6204 -17.8084 -30.2032 TIMING: 48239000 CPU: 63329.1, 0.00886625/step Wall: 63329.1, 0.00886625/step, 4.33708 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48239000 1850.2268 10465.4761 6893.5241 86.5352 -67668.1285 -641.3335 0.0000 0.0000 22100.9604 -26912.7395 312.3198 -49013.6999 -26746.9663 310.9850 280.9079 302.4065 310444.6538 18.1529 18.5924 PRESSURE: 48239500 75.5583 282.295 -117.291 282.295 -222.662 218.344 -117.291 218.344 -517.114 GPRESSURE: 48239500 170.955 89.9221 -65.0415 168.909 -281.177 184.289 -70.192 103.226 -471.885 PRESSAVG: 48239500 15.4831 -31.7217 -44.8541 -31.7217 -25.8981 -31.7738 -44.8541 -31.7738 11.4326 GPRESSAVG: 48239500 14.1835 -28.8946 -45.5484 -29.5664 -25.3294 -32.6961 -44.4921 -30.5444 13.5295 TIMING: 48239500 CPU: 63333.6, 0.00884781/step Wall: 63333.6, 0.00884781/step, 4.32683 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48239500 1910.5150 10442.3869 6854.9592 87.8260 -67589.8909 -741.8778 0.0000 0.0000 22015.4418 -27020.6399 311.1113 -49036.0817 -26843.0073 311.4149 -221.4061 -194.0356 311685.3660 0.3392 0.7945 WRITING COORDINATES TO DCD FILE AT STEP 48240000 WRITING COORDINATES TO RESTART FILE AT STEP 48240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48240000 -669.724 -177.681 -159.18 -177.681 106.124 -146.229 -159.18 -146.229 -563.896 GPRESSURE: 48240000 -630.783 -130.973 -47.0611 -187.594 23.4538 -141.139 -144.677 48.0799 -478.539 PRESSAVG: 48240000 50.6277 -6.04004 44.1823 -6.04004 -35.4132 66.7303 44.1823 66.7303 -53.893 GPRESSAVG: 48240000 50.8676 -6.7934 42.4023 -6.92472 -37.0937 67.3011 45.0652 67.1215 -54.2885 TIMING: 48240000 CPU: 63338, 0.00889387/step Wall: 63338, 0.00889387/step, 4.34811 hours remaining, 3763.257812 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: 48240000 1899.8256 10359.3692 6885.9439 99.7635 -67554.8786 -674.3324 0.0000 0.0000 21922.9855 -27061.3233 309.8048 -48984.3088 -26894.0698 311.3248 -375.8320 -361.9562 312484.2164 -12.8928 -13.5048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48240000 PRESSURE: 48240500 -340.052 -218.7 129.888 -218.7 -323.567 -389.333 129.888 -389.333 722.033 GPRESSURE: 48240500 -278.538 -148.55 187.63 -195.426 -307.094 -312.978 18.1681 -320.719 716.5 PRESSAVG: 48240500 81.1114 -67.3043 -15.0699 -67.3043 -46.2213 4.80753 -15.0699 4.80753 -20.8449 GPRESSAVG: 48240500 80.1186 -67.0017 -15.6037 -67.0911 -46.4052 5.599 -15.2341 4.96756 -20.9007 TIMING: 48240500 CPU: 63342.4, 0.00887494/step Wall: 63342.4, 0.00887494/step, 4.33763 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48240500 1831.9458 10466.7034 6904.8463 91.2696 -67345.6510 -797.9239 0.0000 0.0000 21826.4617 -27022.3480 308.4408 -48848.8097 -26865.3811 310.9255 19.4713 43.6224 312867.7344 4.6818 4.2709 LDB: ============= START OF LOAD BALANCING ============== 63344.4 LDB: ============== END OF LOAD BALANCING =============== 63344.4 LDB: =============== DONE WITH MIGRATION ================ 63344.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63344.7 LDB: Largest compute 280 load 0.041784 is 14.0% of average load 0.297629 LDB: Average compute 0.011283 is 3.8% of average load 0.297629 LDB: TIME 63344.7 LOAD: AVG 0.297629 MAX 0.323008 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63344.7 LOAD: AVG 0.297629 MAX 0.323008 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63344.7 LOAD: AVG 0.297629 MAX 0.314375 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63344.7 LDB: =============== DONE WITH MIGRATION ================ 63344.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48241000 -72.7232 -106.736 -175.767 -106.736 330.01 106.831 -175.767 106.831 -640.309 GPRESSURE: 48241000 -78.1825 -51.3294 -117.115 -86.6364 264.098 132.684 -128.958 292.477 -585.76 PRESSAVG: 48241000 49.9975 -39.9161 15.488 -39.9161 -64.861 53.2993 15.488 53.2993 1.51315 GPRESSAVG: 48241000 52.4503 -40.0795 16.626 -40.8134 -66.0769 51.7508 11.8858 52.6924 0.602864 TIMING: 48241000 CPU: 63346.9, 0.00890303/step Wall: 63346.9, 0.00890303/step, 4.35012 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48241000 1881.7927 10268.2296 6876.2802 76.2389 -67858.8012 -571.8229 0.0000 0.0000 22209.9002 -27118.1825 313.8593 -49328.0827 -26942.3608 310.5118 -127.6739 -133.2814 310523.3935 -4.4501 -4.3412 PRESSURE: 48241500 593.031 145.696 -29.0492 145.696 42.6321 373.223 -29.0492 373.223 180.188 GPRESSURE: 48241500 538.428 53.4432 -46.8495 85.8284 173.244 362.874 -151.168 408.277 128.794 PRESSAVG: 48241500 44.5562 -36.9121 -59.3748 -36.9121 -12.8644 20.0367 -59.3748 20.0367 -6.91527 GPRESSAVG: 48241500 45.2035 -38.1911 -57.983 -35.9544 -14.232 19.1302 -60.6736 19.426 -7.15001 TIMING: 48241500 CPU: 63351.3, 0.00882296/step Wall: 63351.3, 0.00882296/step, 4.30977 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48241500 1862.7257 10238.5313 6843.4769 60.7570 -67626.8537 -665.1131 0.0000 0.0000 22211.7181 -27074.7578 313.8850 -49286.4759 -26901.1746 310.4942 271.9506 280.1556 311656.2867 8.2589 7.9405 PRESSURE: 48242000 -376.569 -137.918 54.6207 -137.918 -515.436 -32.5722 54.6207 -32.5722 -390.588 GPRESSURE: 48242000 -462.254 -93.7996 -78.6989 -28.0351 -457.559 86.7388 122.514 -39.4741 -297.754 PRESSAVG: 48242000 68.3133 -16.7839 7.40954 -16.7839 -18.8695 48.3879 7.40954 48.3879 -2.19335 GPRESSAVG: 48242000 66.8605 -14.516 7.13952 -17.1697 -17.3615 45.8959 8.14446 49.4132 -1.50071 TIMING: 48242000 CPU: 63355.7, 0.00887903/step Wall: 63355.7, 0.00887903/step, 4.33593 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48242000 1893.3068 10469.7950 6889.5463 97.0282 -67601.7536 -819.4256 0.0000 0.0000 22021.1784 -27050.3245 311.1924 -49071.5028 -26889.2654 310.4284 -427.5310 -405.8558 310250.8337 15.7502 15.9994 LDB: ============= START OF LOAD BALANCING ============== 63358.6 LDB: ============== END OF LOAD BALANCING =============== 63358.6 LDB: =============== DONE WITH MIGRATION ================ 63358.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63358.9 LDB: Largest compute 2532 load 0.042434 is 14.2% of average load 0.298917 LDB: Average compute 0.011343 is 3.8% of average load 0.298917 LDB: TIME 63358.9 LOAD: AVG 0.298917 MAX 0.319904 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63358.9 LOAD: AVG 0.298917 MAX 0.319904 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63358.9 LOAD: AVG 0.298917 MAX 0.315718 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63358.9 LDB: =============== DONE WITH MIGRATION ================ 63358.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48242500 -422.53 -131.748 143.806 -131.748 -111.791 -108.114 143.806 -108.114 61.569 GPRESSURE: 48242500 -243.361 -145.022 209.285 -316.03 -131.464 -74.6167 202.582 92.4124 -25.9752 PRESSAVG: 48242500 32.3561 -68.6325 28.2381 -68.6325 -29.8995 -55.7843 28.2381 -55.7843 -1.44859 GPRESSAVG: 48242500 31.0286 -69.1188 27.7506 -68.8562 -29.9161 -54.5842 30.5058 -53.3904 0.364627 TIMING: 48242500 CPU: 63360.2, 0.008918/step Wall: 63360.2, 0.008918/step, 4.35372 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48242500 1825.8791 10431.4595 6799.9815 77.1639 -67691.6979 -638.3184 0.0000 0.0000 22002.0877 -27193.4445 310.9226 -49195.5323 -27023.5837 310.5897 -157.5839 -133.5999 310725.5930 0.3360 0.4924 PRESSURE: 48243000 -207.239 179.273 -232.957 179.273 -402.227 85.5779 -232.957 85.5779 623.962 GPRESSURE: 48243000 -235.143 161.875 -141.218 -7.41706 -239.627 -44.029 -275.062 229.313 527.334 PRESSAVG: 48243000 76.984 1.27524 11.7279 1.27524 -23.1271 17.0851 11.7279 17.0851 17.1477 GPRESSAVG: 48243000 78.4969 2.67631 11.5142 3.19113 -23.5589 19.9392 13.1939 16.7888 15.2744 TIMING: 48243000 CPU: 63364.7, 0.00892867/step Wall: 63364.7, 0.00892867/step, 4.35769 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48243000 1917.5337 10322.1301 6820.9736 85.3180 -67786.3344 -596.2534 0.0000 0.0000 21994.7758 -27241.8566 310.8193 -49236.6324 -27066.5146 311.0944 4.8323 17.5211 311392.0405 23.6682 23.4041 PRESSURE: 48243500 166.789 -300.359 -17.919 -300.359 -437.209 169.822 -17.919 169.822 -430.416 GPRESSURE: 48243500 62.6594 -151.25 -119.714 -312.368 -321.778 215.266 -92.4536 74.9261 -365.476 PRESSAVG: 48243500 -9.85011 -97.3352 -1.82207 -97.3352 -31.7624 -38.504 -1.82207 -38.504 -17.5041 GPRESSAVG: 48243500 -9.14631 -95.619 -3.29654 -99.4499 -29.8878 -37.7125 -1.00604 -41.133 -17.8971 TIMING: 48243500 CPU: 63369.1, 0.00881824/step Wall: 63369.1, 0.00881824/step, 4.30256 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48243500 1867.9179 10371.6428 6820.6281 90.5463 -67556.2188 -652.7926 0.0000 0.0000 21698.6401 -27359.6362 306.6344 -49058.2763 -27187.6720 310.4692 -233.6123 -208.1984 311114.1914 -19.7055 -18.9771 LDB: ============= START OF LOAD BALANCING ============== 63372.8 LDB: ============== END OF LOAD BALANCING =============== 63372.8 LDB: =============== DONE WITH MIGRATION ================ 63372.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63373.2 LDB: Largest compute 112 load 0.043677 is 14.6% of average load 0.299563 LDB: Average compute 0.011349 is 3.8% of average load 0.299563 LDB: TIME 63373.2 LOAD: AVG 0.299563 MAX 0.324318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63373.2 LOAD: AVG 0.299563 MAX 0.324318 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63373.2 LOAD: AVG 0.299563 MAX 0.315715 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63373.2 LDB: =============== DONE WITH MIGRATION ================ 63373.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48244000 91.7027 227.529 135.418 227.529 0.0976616 -160.998 135.418 -160.998 -601.794 GPRESSURE: 48244000 158.249 166.408 -67.9612 87.7863 -28.4662 -126.297 21.2637 -88.7651 -600.12 PRESSAVG: 48244000 14.6265 -117.083 0.575906 -117.083 -52.1972 -11.6418 0.575906 -11.6418 -21.0865 GPRESSAVG: 48244000 16.7407 -117.405 2.84589 -118.388 -50.4875 -13.5909 2.36939 -10.8294 -23.5059 TIMING: 48244000 CPU: 63373.5, 0.0089236/step Wall: 63373.5, 0.00892361/step, 4.35274 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48244000 1863.2213 10435.5328 6809.1066 83.1678 -67565.6826 -653.7105 0.0000 0.0000 22026.4331 -27001.9314 311.2666 -49028.3645 -26823.9553 311.1469 -169.9977 -156.7793 311882.9355 -19.5524 -19.0842 PRESSURE: 48244500 320.323 -201.399 -26.3076 -201.399 -128.103 -191.568 -26.3076 -191.568 206.193 GPRESSURE: 48244500 119.966 -118.624 -46.3796 -223.046 59.5663 -109.836 126.628 -58.6911 242.682 PRESSAVG: 48244500 74.1531 -74.5638 -15.272 -74.5638 -51.4625 21.1581 -15.272 21.1581 -25.7925 GPRESSAVG: 48244500 73.6885 -76.0707 -15.5265 -74.0963 -50.6395 21.6561 -17.141 22.1358 -27.2049 TIMING: 48244500 CPU: 63378, 0.00899522/step Wall: 63378, 0.00899522/step, 4.38642 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48244500 1871.1333 10562.9108 6824.8289 87.5524 -67691.0599 -649.1661 0.0000 0.0000 21923.0518 -27070.7487 309.8057 -48993.8005 -26902.8747 311.7291 132.8046 140.7381 310050.9705 -1.0340 -1.3853 WRITING COORDINATES TO DCD FILE AT STEP 48245000 WRITING COORDINATES TO RESTART FILE AT STEP 48245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48245000 1162.08 20.168 -67.0642 20.168 68.3662 -379.089 -67.0642 -379.089 56.1327 GPRESSURE: 48245000 900.976 80.5142 -79.0479 68.3302 342.313 -447.225 -251.362 -377.882 114.201 PRESSAVG: 48245000 40.3647 -58.3439 -50.2902 -58.3439 -86.3737 -29.0461 -50.2902 -29.0461 19.0908 GPRESSAVG: 48245000 38.7676 -58.6448 -52.6815 -60.0478 -87.4367 -29.317 -52.2028 -28.0771 18.9487 TIMING: 48245000 CPU: 63382.5, 0.00895839/step Wall: 63382.5, 0.00895839/step, 4.36722 hours remaining, 3763.257812 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: 48245000 1861.2183 10350.2186 6866.1403 75.5454 -67829.1066 -539.6750 0.0000 0.0000 22162.9309 -27052.7281 313.1956 -49215.6590 -26885.0675 311.5572 428.8590 452.4968 310837.1694 -8.9727 -9.9068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48245000 LDB: ============= START OF LOAD BALANCING ============== 63387.1 LDB: ============== END OF LOAD BALANCING =============== 63387.1 LDB: =============== DONE WITH MIGRATION ================ 63387.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63387.5 LDB: Largest compute 112 load 0.041221 is 13.8% of average load 0.299026 LDB: Average compute 0.011335 is 3.8% of average load 0.299026 LDB: TIME 63387.5 LOAD: AVG 0.299026 MAX 0.323116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63387.5 LOAD: AVG 0.299026 MAX 0.323116 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63387.5 LOAD: AVG 0.299026 MAX 0.316833 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63387.5 LDB: =============== DONE WITH MIGRATION ================ 63387.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48245500 -694.248 93.6996 -49.0575 93.6996 -191.828 172.322 -49.0575 172.322 -167.431 GPRESSURE: 48245500 -624.721 99.5655 -147.196 362.402 -200.039 116.221 115.132 150.967 -218.928 PRESSAVG: 48245500 14.034 -19.9508 0.166584 -19.9508 5.93022 -27.2167 0.166584 -27.2167 3.22265 GPRESSAVG: 48245500 15.3835 -19.3689 1.47607 -20.5229 6.3242 -27.9719 0.907228 -29.1516 2.85868 TIMING: 48245500 CPU: 63387, 0.00893694/step Wall: 63387, 0.00893694/step, 4.35552 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48245500 1908.6318 10295.3241 6804.3047 77.6070 -67369.9743 -808.1047 0.0000 0.0000 21958.6408 -27133.5706 310.3086 -49092.2114 -26961.1011 311.2981 -351.1690 -347.8962 312275.5038 7.7290 8.1888 PRESSURE: 48246000 -218.714 -74.8344 491.871 -74.8344 -782.033 -169.208 491.871 -169.208 -271.517 GPRESSURE: 48246000 -214.046 -288.925 406.968 -109.073 -650.531 -109.596 458.782 -216.639 -334.718 PRESSAVG: 48246000 25.6441 -50.8637 5.37544 -50.8637 -62.2708 -37.233 5.37544 -37.233 13.147 GPRESSAVG: 48246000 23.6136 -52.3078 6.75923 -50.9924 -60.761 -36.2053 3.98446 -39.5514 14.5305 TIMING: 48246000 CPU: 63391.4, 0.00877796/step Wall: 63391.4, 0.00877796/step, 4.27682 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48246000 1817.1509 10366.8536 6858.2538 73.3169 -67424.4391 -855.4273 0.0000 0.0000 21896.2492 -27268.0420 309.4270 -49164.2912 -27090.1175 309.9034 -424.0881 -399.7649 311072.2345 -7.8266 -7.5390 PRESSURE: 48246500 -406.992 -23.6539 298.287 -23.6539 -68.261 -366.252 298.287 -366.252 -736.18 GPRESSURE: 48246500 -263.344 -178.779 295.463 -159.633 -175.554 -172.502 331.41 -307.131 -704.805 PRESSAVG: 48246500 17.4791 -50.2386 52.4347 -50.2386 -26.2301 -86.6104 52.4347 -86.6104 -21.319 GPRESSAVG: 48246500 17.6705 -51.0348 51.9933 -50.7837 -27.6628 -85.9213 52.8687 -87.3711 -22.5243 TIMING: 48246500 CPU: 63395.8, 0.00879982/step Wall: 63395.8, 0.00879982/step, 4.28625 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48246500 1859.3995 10283.6973 6795.1702 84.1945 -67728.0192 -662.9623 0.0000 0.0000 21951.6247 -27416.8953 310.2095 -49368.5200 -27238.3068 309.2052 -403.8110 -381.2343 312605.8602 -10.0233 -10.8388 LDB: ============= START OF LOAD BALANCING ============== 63401.2 LDB: ============== END OF LOAD BALANCING =============== 63401.2 LDB: =============== DONE WITH MIGRATION ================ 63401.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63401.6 LDB: Largest compute 280 load 0.044705 is 15.0% of average load 0.299001 LDB: Average compute 0.011332 is 3.8% of average load 0.299001 LDB: TIME 63401.6 LOAD: AVG 0.299001 MAX 0.319921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63401.6 LOAD: AVG 0.299001 MAX 0.319921 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63401.6 LOAD: AVG 0.299001 MAX 0.31664 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63401.6 LDB: =============== DONE WITH MIGRATION ================ 63401.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48247000 161.166 -28.1722 -489.862 -28.1722 205.759 101.721 -489.862 101.721 -175.233 GPRESSURE: 48247000 267.68 -81.7785 -422.202 -10.3623 280.076 -0.0447274 -617.111 89.0262 -228.917 PRESSAVG: 48247000 -22.4496 -58.5267 30.6455 -58.5267 11.4835 -82.9215 30.6455 -82.9215 -8.01537 GPRESSAVG: 48247000 -21.9276 -59.4078 33.4021 -57.1137 12.0254 -82.8196 30.7805 -80.3676 -5.79795 TIMING: 48247000 CPU: 63400.2, 0.00886409/step Wall: 63400.2, 0.00886409/step, 4.31632 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48247000 1953.4780 10332.4911 6836.7531 73.0023 -67641.2468 -611.0662 0.0000 0.0000 22063.4024 -26993.1862 311.7891 -49056.5886 -26821.2808 310.0896 63.8974 106.2799 311561.6311 -6.3272 -5.2334 PRESSURE: 48247500 -188.954 -213.715 129.551 -213.715 -382.589 -255.88 129.551 -255.88 331.115 GPRESSURE: 48247500 104.347 -193.165 77.7868 -322.89 -310.856 -284.534 62.0568 -263.3 75.2456 PRESSAVG: 48247500 54.6857 -24.4492 14.0724 -24.4492 8.23542 -43.0469 14.0724 -43.0469 51.9708 GPRESSAVG: 48247500 52.5238 -25.404 12.3821 -26.3472 8.76688 -45.2185 14.9853 -41.6811 51.1217 TIMING: 48247500 CPU: 63404.6, 0.00883629/step Wall: 63404.6, 0.00883629/step, 4.30155 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48247500 1911.2562 10387.4581 6803.5962 84.5243 -67437.8599 -803.5792 0.0000 0.0000 21890.0212 -27164.5832 309.3389 -49054.6044 -26992.4182 311.8579 -80.1429 -43.7546 310985.3949 38.2973 37.4708 PRESSURE: 48248000 4.01603 75.8715 -373.139 75.8715 -56.2357 -414.285 -373.139 -414.285 -974.766 GPRESSURE: 48248000 53.1218 136.488 -162.429 -45.1024 -136.585 -469.044 -600.555 -343.492 -880.873 PRESSAVG: 48248000 39.1579 -67.4923 -93.1813 -67.4923 -77.1928 -40.2442 -93.1813 -40.2442 7.56965 GPRESSAVG: 48248000 39.3741 -67.1154 -89.5169 -68.9601 -75.898 -38.9006 -93.8867 -38.4932 7.9009 TIMING: 48248000 CPU: 63409, 0.00883492/step Wall: 63409, 0.00883492/step, 4.29966 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48248000 1884.3212 10505.1071 6800.1004 77.9806 -67611.4002 -850.5058 0.0000 0.0000 21888.4486 -27305.9481 309.3167 -49194.3967 -27139.3122 310.7822 -342.3287 -321.4454 309969.1426 -10.1551 -9.5410 PRESSURE: 48248500 149.903 -137.971 -137.228 -137.971 -568.863 105.571 -137.228 105.571 63.513 GPRESSURE: 48248500 66.0993 -223.474 -229.972 -80.6549 -658.828 -20.0905 -313.039 112.935 215.492 PRESSAVG: 48248500 83.4136 -77.4358 -93.4649 -77.4358 -60.6586 -17.6258 -93.4649 -17.6258 30.9282 GPRESSAVG: 48248500 82.5797 -78.8016 -92.8832 -76.5736 -61.9424 -19.2112 -92.1821 -17.2321 30.9193 TIMING: 48248500 CPU: 63413.4, 0.00882091/step Wall: 63413.4, 0.00882091/step, 4.29162 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48248500 1867.8587 10519.9481 6841.7555 69.9223 -67885.3426 -681.6522 0.0000 0.0000 21963.8789 -27303.6313 310.3827 -49267.5101 -27134.6370 310.3805 -118.4823 -125.7456 309568.8741 17.8944 17.1855 LDB: ============= START OF LOAD BALANCING ============== 63415.4 LDB: ============== END OF LOAD BALANCING =============== 63415.4 LDB: =============== DONE WITH MIGRATION ================ 63415.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63415.8 LDB: Largest compute 280 load 0.042525 is 14.2% of average load 0.299618 LDB: Average compute 0.011394 is 3.8% of average load 0.299618 LDB: TIME 63415.8 LOAD: AVG 0.299618 MAX 0.324952 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63415.8 LOAD: AVG 0.299618 MAX 0.324952 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63415.8 LOAD: AVG 0.299618 MAX 0.317541 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63415.8 LDB: =============== DONE WITH MIGRATION ================ 63415.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48249000 -350.096 148.47 -112.213 148.47 -131.377 205.439 -112.213 205.439 -794.77 GPRESSURE: 48249000 -281.26 27.3291 41.6278 129.844 -226.355 11.8442 -271.431 233.607 -733.83 PRESSAVG: 48249000 60.1985 -38.0606 24.6503 -38.0606 -59.2989 18.1496 24.6503 18.1496 2.20231 GPRESSAVG: 48249000 59.8913 -37.2685 24.1911 -38.0195 -59.3432 17.8724 25.2633 18.225 0.77461 TIMING: 48249000 CPU: 63417.9, 0.00888252/step Wall: 63417.9, 0.00888252/step, 4.32036 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48249000 1851.0453 10366.3031 6903.6637 86.7725 -67655.8921 -716.3235 0.0000 0.0000 21875.7175 -27288.7135 309.1368 -49164.4310 -27115.4441 310.6684 -425.4146 -413.8150 311335.6802 1.0340 0.4409 PRESSURE: 48249500 -289.892 -158.763 -287.88 -158.763 -162.63 -301.92 -287.88 -301.92 -4.88283 GPRESSURE: 48249500 -69.8645 -161.372 -106.586 -233.573 -280.217 -338.393 -10.1586 -135.261 -119.333 PRESSAVG: 48249500 53.6088 -100.193 45.7154 -100.193 -85.9853 4.83364 45.7154 4.83364 -3.74288 GPRESSAVG: 48249500 55.0845 -101.754 47.2906 -100.44 -84.6078 5.60929 47.7562 3.94057 -4.46023 TIMING: 48249500 CPU: 63422.3, 0.00883206/step Wall: 63422.3, 0.00883206/step, 4.29459 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48249500 1862.1146 10348.0423 6859.9284 92.6305 -67696.6182 -533.7520 0.0000 0.0000 21750.9911 -27316.6634 307.3742 -49067.6545 -27152.4324 310.0073 -152.4683 -156.4717 311596.8031 -12.0398 -11.3278 WRITING COORDINATES TO DCD FILE AT STEP 48250000 WRITING COORDINATES TO RESTART FILE AT STEP 48250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48250000 162.823 -164.245 -21.1856 -164.245 449.531 -347.746 -21.1856 -347.746 399.654 GPRESSURE: 48250000 300.575 -61.4128 -63.3272 -25.2807 304.697 -371.963 -207.067 -407.581 374.918 PRESSAVG: 48250000 130.686 -47.786 -5.0837 -47.786 -5.95451 1.32114 -5.0837 1.32114 3.88109 GPRESSAVG: 48250000 130.321 -47.7419 -5.26246 -46.2985 -4.87153 -1.92193 -7.16207 -2.30636 5.36408 TIMING: 48250000 CPU: 63426.7, 0.0088637/step Wall: 63426.7, 0.0088637/step, 4.30874 hours remaining, 3763.257812 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: 48250000 1827.6905 10382.4399 6839.7752 86.1567 -67702.4577 -735.6316 0.0000 0.0000 21907.8441 -27394.1830 309.5908 -49302.0271 -27227.5104 310.0281 337.3363 326.7299 309618.6658 42.8709 43.6045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48250000 LDB: ============= START OF LOAD BALANCING ============== 63429.6 LDB: ============== END OF LOAD BALANCING =============== 63429.6 LDB: =============== DONE WITH MIGRATION ================ 63429.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63429.9 LDB: Largest compute 280 load 0.042688 is 14.2% of average load 0.300513 LDB: Average compute 0.011387 is 3.8% of average load 0.300513 LDB: TIME 63429.9 LOAD: AVG 0.300513 MAX 0.325225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63429.9 LOAD: AVG 0.300513 MAX 0.325225 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63429.9 LOAD: AVG 0.300513 MAX 0.318142 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63429.9 LDB: =============== DONE WITH MIGRATION ================ 63429.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48250500 15.3771 -103.37 -281.504 -103.37 584.43 34.0223 -281.504 34.0223 808.147 GPRESSURE: 48250500 60.0876 -52.7387 -420.403 -46.746 559.579 -43.4033 -325.737 -8.68994 820.777 PRESSAVG: 48250500 80.6614 -72.5223 -39.21 -72.5223 -10.6367 -63.109 -39.21 -63.109 -16.9166 GPRESSAVG: 48250500 81.7119 -73.5678 -38.8129 -74.7792 -10.2774 -63.7029 -39.5124 -62.2359 -20.1201 TIMING: 48250500 CPU: 63431.2, 0.00885667/step Wall: 63431.2, 0.00885667/step, 4.30409 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48250500 1817.5028 10402.7699 6839.1289 84.9364 -67869.2805 -556.9747 0.0000 0.0000 21937.4332 -27344.4840 310.0089 -49281.9173 -27165.5805 309.9746 469.3181 480.1477 310843.5018 17.7027 17.1048 PRESSURE: 48251000 287.257 132.887 -15.0547 132.887 -227.665 257.396 -15.0547 257.396 503.283 GPRESSURE: 48251000 297.031 -13.3672 -54.0758 118.045 -131.797 301.813 324.182 151.865 398.982 PRESSAVG: 48251000 1.08736 -56.7783 -25.9418 -56.7783 -48.2746 0.716335 -25.9418 0.716335 -31.1042 GPRESSAVG: 48251000 0.402169 -57.6191 -24.271 -56.3596 -48.9523 -0.257982 -23.4142 1.11116 -30.0747 TIMING: 48251000 CPU: 63435.6, 0.00882363/step Wall: 63435.6, 0.00882363/step, 4.28681 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48251000 1864.1041 10463.3775 6828.3008 75.6381 -68007.5295 -429.6924 0.0000 0.0000 21818.1528 -27387.6486 308.3233 -49205.8014 -27224.0267 309.3822 187.6251 188.0721 310984.8455 -26.0971 -26.2083 PRESSURE: 48251500 524.734 -231.824 -138.402 -231.824 -285.852 -8.69557 -138.402 -8.69557 -162.885 GPRESSURE: 48251500 488.68 -356.425 -134.249 -278.623 -150.633 16.0828 -273.35 55.3689 -164.702 PRESSAVG: 48251500 -83.3002 -24.3401 -27.7031 -24.3401 19.2155 -36.2114 -27.7031 -36.2114 -17.1047 GPRESSAVG: 48251500 -81.7775 -23.2973 -28.2852 -26.7976 18.3627 -37.4176 -28.2045 -36.7334 -18.2153 TIMING: 48251500 CPU: 63440, 0.00875462/step Wall: 63440, 0.00875462/step, 4.25207 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48251500 1909.5765 10383.8461 6886.7847 84.9689 -67920.4619 -541.5325 0.0000 0.0000 21867.9166 -27328.9016 309.0266 -49196.8182 -27154.2278 310.1183 25.3326 57.7817 311405.7309 -27.0631 -27.2100 LDB: ============= START OF LOAD BALANCING ============== 63443.7 LDB: ============== END OF LOAD BALANCING =============== 63443.7 LDB: =============== DONE WITH MIGRATION ================ 63443.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63444 LDB: Largest compute 280 load 0.041851 is 14.0% of average load 0.299763 LDB: Average compute 0.011359 is 3.8% of average load 0.299763 LDB: TIME 63444 LOAD: AVG 0.299763 MAX 0.326485 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63444 LOAD: AVG 0.299763 MAX 0.326485 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63444 LOAD: AVG 0.299763 MAX 0.317524 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63444 LDB: =============== DONE WITH MIGRATION ================ 63444 Info: useSync: 1 useProxySync: 0 PRESSURE: 48252000 46.7368 118.943 204.889 118.943 -63.3481 -101.068 204.889 -101.068 -120.87 GPRESSURE: 48252000 49.6175 -21.8428 253.385 40.2185 -10.8644 -71.7062 62.5386 -214.573 -101.705 PRESSAVG: 48252000 22.7389 -10.9351 -4.16645 -10.9351 -4.02804 -21.9818 -4.16645 -21.9818 -48.6517 GPRESSAVG: 48252000 19.9031 -12.664 -2.51346 -9.24876 -6.58168 -23.2067 -4.26823 -22.2018 -48.3463 TIMING: 48252000 CPU: 63444.4, 0.00882564/step Wall: 63444.4, 0.00882564/step, 4.28534 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48252000 1926.7793 10536.3359 6868.6185 81.6172 -67769.5357 -705.6751 0.0000 0.0000 22018.5210 -27043.3389 311.1548 -49061.8598 -26865.4636 311.1188 -45.8270 -20.9839 310502.3823 -9.9803 -11.6750 PRESSURE: 48252500 -18.7149 133.166 10.4273 133.166 -130.537 28.3888 10.4273 28.3888 91.3153 GPRESSURE: 48252500 42.9284 81.9857 -80.4633 320.214 -28.6216 85.4562 -30.6084 -26.1278 -5.60832 PRESSAVG: 48252500 20.7823 13.8322 -91.4643 13.8322 9.71418 -9.84814 -91.4643 -9.84814 26.6799 GPRESSAVG: 48252500 21.3793 16.4058 -91.4215 12.8656 9.36574 -11.6924 -91.9405 -8.53057 25.3903 TIMING: 48252500 CPU: 63448.8, 0.00878053/step Wall: 63448.8, 0.00878053/step, 4.26222 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48252500 1911.6033 10347.1226 6844.7243 94.0630 -67708.6528 -679.6803 0.0000 0.0000 22120.7731 -27070.0467 312.5998 -49190.8198 -26897.1443 311.3532 -19.3121 2.8995 312035.6536 19.0588 18.7118 PRESSURE: 48253000 32.4361 -431.85 197.104 -431.85 -42.0708 13.7432 197.104 13.7432 169.993 GPRESSURE: 48253000 131.771 -284.607 168.682 -435.774 -121.469 38.8526 318.164 98.9191 205.314 PRESSAVG: 48253000 -15.0128 -64.1118 -27.4853 -64.1118 -7.27392 -14.2959 -27.4853 -14.2959 20.8284 GPRESSAVG: 48253000 -15.1654 -63.8334 -27.2998 -62.2437 -7.43818 -13.983 -26.3061 -13.3229 21.7045 TIMING: 48253000 CPU: 63453.2, 0.00881567/step Wall: 63453.2, 0.00881567/step, 4.27805 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48253000 1918.3265 10446.1885 6868.1269 87.3645 -67581.0820 -730.4583 0.0000 0.0000 21909.3850 -27082.1489 309.6126 -48991.5338 -26920.5465 311.4740 53.4527 71.8719 309823.8371 -0.4861 -0.2997 LDB: ============= START OF LOAD BALANCING ============== 63457.8 LDB: ============== END OF LOAD BALANCING =============== 63457.8 LDB: =============== DONE WITH MIGRATION ================ 63457.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63458.1 LDB: Largest compute 122 load 0.040504 is 13.5% of average load 0.300066 LDB: Average compute 0.011409 is 3.8% of average load 0.300066 LDB: TIME 63458.1 LOAD: AVG 0.300066 MAX 0.325112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63458.2 LOAD: AVG 0.300066 MAX 0.325112 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63458.2 LOAD: AVG 0.300066 MAX 0.317739 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63458.2 LDB: =============== DONE WITH MIGRATION ================ 63458.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48253500 -124.86 -267.761 -89.3666 -267.761 168.993 87.0143 -89.3666 87.0143 877.688 GPRESSURE: 48253500 -87.6279 -376.479 -171.683 -397.926 272.824 78.0938 -146.492 14.1786 819.632 PRESSAVG: 48253500 53.8735 -51.3512 -60.3727 -51.3512 -102.416 -5.0878 -60.3727 -5.0878 9.04401 GPRESSAVG: 48253500 54.7673 -51.1806 -60.5913 -52.8762 -100.212 -6.82969 -58.5226 -6.40874 9.14442 TIMING: 48253500 CPU: 63457.6, 0.00893788/step Wall: 63457.6, 0.00893788/step, 4.33611 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48253500 1892.9383 10540.5789 6872.4720 79.9106 -67809.2233 -634.9986 0.0000 0.0000 21970.2407 -27088.0815 310.4726 -49058.3221 -26916.5620 312.0015 307.2737 334.9429 308970.4616 -13.1660 -12.1002 PRESSURE: 48254000 29.8098 12.9285 109.583 12.9285 -303.479 -435.931 109.583 -435.931 -311.1 GPRESSURE: 48254000 1.88305 208.7 -76.7879 -154.968 -300.931 -495.931 10.9629 -342.151 -207.691 PRESSAVG: 48254000 11.3537 -35.1012 -43.2291 -35.1012 -19.6088 -15.6148 -43.2291 -15.6148 -0.0512905 GPRESSAVG: 48254000 11.8568 -36.9832 -42.4691 -33.4184 -19.9684 -14.39 -44.1272 -14.7123 -0.288745 TIMING: 48254000 CPU: 63462, 0.008806/step Wall: 63462, 0.008806/step, 4.27091 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48254000 1842.5686 10340.3322 6878.8966 80.4773 -67582.5654 -786.6148 0.0000 0.0000 21999.4469 -27227.4586 310.8853 -49226.9055 -27044.3180 311.1822 -194.9232 -168.9129 310002.9845 -2.7688 -2.8001 PRESSURE: 48254500 -345.61 -135.539 177.798 -135.539 -444.137 -202.584 177.798 -202.584 -222.131 GPRESSURE: 48254500 -292.817 -186.933 188.984 -250.731 -364.458 -162.132 -180.441 -250.045 -312.138 PRESSAVG: 48254500 50.5706 -26.9758 12.8816 -26.9758 4.58619 2.22884 12.8816 2.22884 -19.0914 GPRESSAVG: 48254500 48.7496 -27.6113 11.9525 -27.116 4.91573 2.51534 12.3885 0.587831 -19.4209 TIMING: 48254500 CPU: 63466.5, 0.00886168/step Wall: 63466.5, 0.00886168/step, 4.29668 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48254500 1908.9845 10363.2640 6898.1256 73.4734 -67842.8683 -709.4573 0.0000 0.0000 22142.3706 -27166.1076 312.9050 -49308.4782 -26993.0029 310.3894 -337.2925 -323.1376 309841.2340 12.0218 11.4148 LDB: ============= START OF LOAD BALANCING ============== 63472 LDB: ============== END OF LOAD BALANCING =============== 63472 LDB: =============== DONE WITH MIGRATION ================ 63472 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63472.3 LDB: Largest compute 280 load 0.042755 is 14.2% of average load 0.300473 LDB: Average compute 0.011369 is 3.8% of average load 0.300473 LDB: TIME 63472.3 LOAD: AVG 0.300473 MAX 0.320475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63472.3 LOAD: AVG 0.300473 MAX 0.320475 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63472.3 LOAD: AVG 0.300473 MAX 0.315595 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63472.3 LDB: =============== DONE WITH MIGRATION ================ 63472.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48255000 WRITING COORDINATES TO RESTART FILE AT STEP 48255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48255000 764.389 261.306 20.7375 261.306 528.093 21.1215 20.7375 21.1215 192.811 GPRESSURE: 48255000 825.213 115.454 -47.9625 97.7615 553.871 -35.8928 -66.1565 70.9918 115.141 PRESSAVG: 48255000 15.6962 -56.3522 -14.1579 -56.3522 -13.8077 -8.52733 -14.1579 -8.52733 7.56803 GPRESSAVG: 48255000 14.4713 -54.8663 -13.6134 -55.5325 -13.9931 -9.17912 -14.4386 -7.16004 9.19546 TIMING: 48255000 CPU: 63470.9, 0.0089127/step Wall: 63470.9, 0.0089127/step, 4.32018 hours remaining, 3763.257812 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: 48255000 1856.3048 10361.9700 6807.6569 72.3457 -67875.9210 -455.7393 0.0000 0.0000 21762.0327 -27471.3502 307.5303 -49233.3829 -27301.3601 310.7455 495.0978 498.0750 310143.1571 3.1522 3.2246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48255000 PRESSURE: 48255500 -570.338 -63.7347 137.228 -63.7347 149.674 -226.869 137.228 -226.869 -501.465 GPRESSURE: 48255500 -543.624 -69.4878 53.691 -103.988 54.6727 -291.421 313.19 -61.4397 -390.773 PRESSAVG: 48255500 -16.6894 -21.4979 32.8585 -21.4979 0.0831322 -38.0139 32.8585 -38.0139 -9.35962 GPRESSAVG: 48255500 -14.9946 -23.1397 31.4752 -22.1356 -0.539915 -38.0959 34.6812 -37.5468 -7.80581 TIMING: 48255500 CPU: 63475.3, 0.00879905/step Wall: 63475.3, 0.00879906/step, 4.26388 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48255500 1857.1329 10425.5717 6811.7302 77.2767 -67717.7287 -640.5299 0.0000 0.0000 22093.5115 -27093.0356 312.2146 -49186.5471 -26921.0511 309.9876 -307.3761 -293.2416 311824.0286 -8.6553 -7.7801 PRESSURE: 48256000 159.329 75.2739 474.943 75.2739 -175.725 215.887 474.943 215.887 219.104 GPRESSURE: 48256000 124.345 -12.1719 608.146 231.601 -19.7457 111.182 127.832 261.739 103.109 PRESSAVG: 48256000 -9.25917 -64.5584 -28.7434 -64.5584 38.6574 -124.156 -28.7434 -124.156 -3.26182 GPRESSAVG: 48256000 -10.573 -63.665 -27.718 -64.567 41.3034 -124.79 -29.6581 -123.964 -1.91941 TIMING: 48256000 CPU: 63479.7, 0.00880768/step Wall: 63479.7, 0.00880768/step, 4.26683 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48256000 1849.7919 10287.2343 6856.1616 88.0247 -67827.2553 -457.9751 0.0000 0.0000 21907.2352 -27296.7827 309.5822 -49204.0180 -27130.1279 311.2497 67.5693 69.2363 310988.9923 8.7121 9.6037 PRESSURE: 48256500 220.751 154.729 45.769 154.729 495.239 364.063 45.769 364.063 511.007 GPRESSURE: 48256500 284.075 232.891 -152.829 81.617 618.289 273.269 115.012 271.736 468.616 PRESSAVG: 48256500 19.3751 -34.5424 37.172 -34.5424 35.1608 -72.6605 37.172 -72.6605 11.6944 GPRESSAVG: 48256500 22.6226 -32.4073 35.3697 -33.6055 35.9827 -73.538 37.4858 -71.0579 11.2649 TIMING: 48256500 CPU: 63484.2, 0.00894913/step Wall: 63484.2, 0.00894913/step, 4.33412 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48256500 1819.7600 10459.0470 6849.1657 89.0097 -67667.0563 -748.3297 0.0000 0.0000 21806.6934 -27391.7102 308.1614 -49198.4036 -27223.4886 310.3182 408.9992 456.9933 308593.2495 22.0768 23.2901 LDB: ============= START OF LOAD BALANCING ============== 63486.2 LDB: ============== END OF LOAD BALANCING =============== 63486.2 LDB: =============== DONE WITH MIGRATION ================ 63486.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63486.5 LDB: Largest compute 83 load 0.040282 is 13.4% of average load 0.301633 LDB: Average compute 0.011433 is 3.8% of average load 0.301633 LDB: TIME 63486.5 LOAD: AVG 0.301633 MAX 0.322631 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63486.5 LOAD: AVG 0.301633 MAX 0.322631 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63486.5 LOAD: AVG 0.301633 MAX 0.319204 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63486.5 LDB: =============== DONE WITH MIGRATION ================ 63486.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48257000 108.492 -87.7545 74.5464 -87.7545 124.207 120.996 74.5464 120.996 265.512 GPRESSURE: 48257000 230.76 -73.623 75.646 -13.7364 250.53 105.821 -144.619 72.6922 12.9846 PRESSAVG: 48257000 -10.9081 3.09234 -81.0045 3.09234 59.7932 -82.5649 -81.0045 -82.5649 -3.27709 GPRESSAVG: 48257000 -11.0026 2.59735 -80.0155 1.71831 60.5982 -83.8276 -81.4767 -84.3594 -2.3932 TIMING: 48257000 CPU: 63488.7, 0.00896022/step Wall: 63488.7, 0.00896022/step, 4.33824 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48257000 1843.4318 10409.6581 6822.7589 80.5164 -67851.4914 -589.3528 0.0000 0.0000 22014.2825 -27270.1964 311.0949 -49284.4789 -27094.1856 309.4353 166.0703 164.7581 310904.0675 15.2027 15.7341 PRESSURE: 48257500 -773.193 103.879 301.358 103.879 203.118 293.12 301.358 293.12 416.547 GPRESSURE: 48257500 -612.45 -91.0897 330.919 252.029 124.035 422.958 168.266 30.5666 366.49 PRESSAVG: 48257500 13.6244 -57.5152 -26.3848 -57.5152 12.8262 -48.8828 -26.3848 -48.8828 20.8304 GPRESSAVG: 48257500 14.7226 -58.3113 -26.7535 -56.2958 12.165 -46.5464 -27.0183 -45.975 21.4167 TIMING: 48257500 CPU: 63493.1, 0.00882433/step Wall: 63493.1, 0.00882433/step, 4.27122 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48257500 1841.3252 10413.5816 6821.1675 80.9984 -67680.7881 -693.8167 0.0000 0.0000 21864.6490 -27352.8832 308.9804 -49217.5321 -27183.9819 310.3540 -51.1762 -40.6418 311294.0061 15.7603 16.1014 PRESSURE: 48258000 -409.071 -236.474 311.201 -236.474 -653.46 401.509 311.201 401.509 -859.124 GPRESSURE: 48258000 -408.521 -135.58 362.991 -279.565 -628.454 194.7 124.737 266.337 -788.123 PRESSAVG: 48258000 3.07109 32.7578 54.5493 32.7578 -14.0872 0.702984 54.5493 0.702984 13.2542 GPRESSAVG: 48258000 1.74724 32.3789 55.9297 32.3429 -13.0846 -0.0787693 54.1093 -1.04037 11.9299 TIMING: 48258000 CPU: 63497.5, 0.00882263/step Wall: 63497.5, 0.00882263/step, 4.26917 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48258000 1886.7877 10345.0293 6852.2459 92.9563 -67774.7092 -516.2134 0.0000 0.0000 22027.5478 -27086.3556 311.2824 -49113.9034 -26919.4088 309.9162 -640.5519 -608.3659 312114.1564 0.7460 0.1975 LDB: ============= START OF LOAD BALANCING ============== 63500.3 LDB: ============== END OF LOAD BALANCING =============== 63500.3 LDB: =============== DONE WITH MIGRATION ================ 63500.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63500.7 LDB: Largest compute 280 load 0.041075 is 13.7% of average load 0.299410 LDB: Average compute 0.011378 is 3.8% of average load 0.299410 LDB: TIME 63500.7 LOAD: AVG 0.29941 MAX 0.322819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63500.7 LOAD: AVG 0.29941 MAX 0.322819 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63500.7 LOAD: AVG 0.29941 MAX 0.315948 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63500.7 LDB: =============== DONE WITH MIGRATION ================ 63500.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48258500 -886.415 59.0201 42.724 59.0201 -127.022 235.592 42.724 235.592 488.557 GPRESSURE: 48258500 -929.895 178.195 -235.55 16.7082 -69.8439 252.748 44.0921 -150.634 522.035 PRESSAVG: 48258500 72.2622 -4.0824 -4.49836 -4.0824 -28.0652 -34.9752 -4.49836 -34.9752 27.3292 GPRESSAVG: 48258500 69.2093 -3.46428 -4.62638 -2.69755 -27.2813 -34.4518 -4.88651 -31.3316 27.7836 TIMING: 48258500 CPU: 63501.9, 0.00887049/step Wall: 63501.9, 0.00887049/step, 4.2911 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48258500 1931.3886 10580.9176 6838.1006 68.1152 -67643.6228 -703.6575 0.0000 0.0000 21892.4631 -27036.2953 309.3734 -48928.7583 -26882.7818 311.7546 -174.9597 -159.2344 309644.5654 23.8421 23.2372 PRESSURE: 48259000 -139.265 140.327 -139.652 140.327 22.2923 339.852 -139.652 339.852 -54.4536 GPRESSURE: 48259000 -8.90897 237.692 -107.615 319.475 27.5693 97.926 -20.6671 315.556 -187.916 PRESSAVG: 48259000 42.1798 -41.0298 -36.8541 -41.0298 -50.7008 -29.2697 -36.8541 -29.2697 18.3342 GPRESSAVG: 48259000 43.7395 -42.1672 -36.9938 -38.8701 -51.8886 -29.6928 -37.4146 -30.1918 19.437 TIMING: 48259000 CPU: 63506.4, 0.00882453/step Wall: 63506.4, 0.00882453/step, 4.26764 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48259000 1908.8452 10433.8245 6877.8669 74.6971 -67611.5549 -589.2977 0.0000 0.0000 21906.5021 -26999.1167 309.5718 -48905.6189 -26826.7301 312.0100 -57.1422 -56.4187 312192.5315 3.2711 3.7626 PRESSURE: 48259500 -597.679 -61.0681 125.497 -61.0681 -464.569 215.765 125.497 215.765 602.46 GPRESSURE: 48259500 -529.34 -41.1704 192.745 -115.226 -462.18 276.481 243.107 92.7841 562.087 PRESSAVG: 48259500 58.5863 -36.5669 48.7718 -36.5669 -50.0141 29.5568 48.7718 29.5568 3.23836 GPRESSAVG: 48259500 59.2564 -35.8051 48.2858 -36.1444 -48.407 28.8927 46.634 28.8271 1.53004 TIMING: 48259500 CPU: 63510.8, 0.00886222/step Wall: 63510.8, 0.00886222/step, 4.28464 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48259500 1898.5834 10396.3353 6815.2069 83.3002 -67728.2189 -700.7989 0.0000 0.0000 21929.6139 -27305.9783 309.8984 -49235.5921 -27126.2080 310.3576 -153.2624 -143.1446 313273.9244 3.9369 4.1265 LDB: ============= START OF LOAD BALANCING ============== 63514.5 LDB: ============== END OF LOAD BALANCING =============== 63514.5 LDB: =============== DONE WITH MIGRATION ================ 63514.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63514.8 LDB: Largest compute 121 load 0.040277 is 13.4% of average load 0.299935 LDB: Average compute 0.011377 is 3.8% of average load 0.299935 LDB: TIME 63514.9 LOAD: AVG 0.299935 MAX 0.332371 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63514.9 LOAD: AVG 0.299935 MAX 0.332371 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63514.9 LOAD: AVG 0.299935 MAX 0.31791 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63514.9 LDB: =============== DONE WITH MIGRATION ================ 63514.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48260000 WRITING COORDINATES TO RESTART FILE AT STEP 48260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48260000 -309.021 231.896 2.89188 231.896 1110.3 137.191 2.89188 137.191 543.952 GPRESSURE: 48260000 -137.937 314.283 66.5405 221.846 921.211 253.798 -152.333 385.307 673.476 PRESSAVG: 48260000 -18.6823 -38.0114 37.9558 -38.0114 -51.0559 16.3206 37.9558 16.3206 26.7452 GPRESSAVG: 48260000 -17.7105 -38.957 39.4962 -38.6357 -52.6082 15.496 37.484 15.9 25.7868 TIMING: 48260000 CPU: 63515.3, 0.0089631/step Wall: 63515.3, 0.0089631/step, 4.33216 hours remaining, 3763.257812 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: 48260000 1892.3536 10217.5435 6826.3025 85.0892 -67896.7566 -681.3096 0.0000 0.0000 21930.0700 -27626.7074 309.9049 -49556.7774 -27455.4549 310.3254 448.4106 485.5831 310183.3260 -14.3310 -14.8440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48260000 PRESSURE: 48260500 -28.2998 3.14692 -467.24 3.14692 -59.2862 108.813 -467.24 108.813 -162.92 GPRESSURE: 48260500 132.246 -157.056 -536.496 16.1947 -113.777 300.11 -339.973 42.0367 -203.752 PRESSAVG: 48260500 69.1687 -40.4611 -33.8909 -40.4611 -61.8189 -27.8039 -33.8909 -27.8039 -7.02356 GPRESSAVG: 48260500 67.8198 -38.7194 -33.237 -42.4965 -62.0856 -27.1462 -31.7552 -26.6099 -5.67633 TIMING: 48260500 CPU: 63519.7, 0.00882511/step Wall: 63519.7, 0.00882511/step, 4.26424 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48260500 1854.6497 10268.4043 6848.9307 93.8629 -67794.0007 -597.6468 0.0000 0.0000 21688.4795 -27637.3204 306.4909 -49325.7999 -27461.9600 308.6126 -83.5019 -61.7607 312232.9144 0.1088 0.0193 PRESSURE: 48261000 -9.97721 -154.17 -4.37064 -154.17 -154.661 -314.548 -4.37064 -314.548 359.424 GPRESSURE: 48261000 142.227 -73.6353 122.158 -66.2127 -160.031 -192.099 231.718 -234.722 229.631 PRESSAVG: 48261000 20.1766 -90.0278 52.6344 -90.0278 -58.4546 40.516 52.6344 40.516 9.58908 GPRESSAVG: 48261000 18.2322 -88.605 52.3513 -91.0134 -57.7161 40.7343 54.0829 38.6975 10.229 TIMING: 48261000 CPU: 63524.1, 0.00883033/step Wall: 63524.1, 0.00883033/step, 4.26554 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48261000 1860.8181 10170.1448 6817.5886 76.9388 -67737.1142 -657.8458 0.0000 0.0000 21992.8861 -27476.5837 310.7926 -49469.4698 -27302.9136 309.8867 64.9284 70.6089 309451.4067 -9.5630 -9.7516 LDB: ============= START OF LOAD BALANCING ============== 63528.7 LDB: ============== END OF LOAD BALANCING =============== 63528.7 LDB: =============== DONE WITH MIGRATION ================ 63528.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63529 LDB: Largest compute 121 load 0.039321 is 13.2% of average load 0.298942 LDB: Average compute 0.011320 is 3.8% of average load 0.298942 LDB: TIME 63529 LOAD: AVG 0.298942 MAX 0.320292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63529 LOAD: AVG 0.298942 MAX 0.320292 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63529 LOAD: AVG 0.298942 MAX 0.316868 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63529 LDB: =============== DONE WITH MIGRATION ================ 63529.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48261500 -572.14 -486.426 -453.316 -486.426 -484.706 0.0515393 -453.316 0.0515393 151.816 GPRESSURE: 48261500 -460.74 -382.657 -339.707 -566.805 -513.409 7.15342 -513.051 18.2843 165.438 PRESSAVG: 48261500 69.0481 -108.067 -23.2977 -108.067 -33.4851 2.5028 -23.2977 2.5028 12.6267 GPRESSAVG: 48261500 67.0485 -108.972 -23.5968 -109.344 -35.1164 4.43209 -26.3979 1.36687 12.8405 TIMING: 48261500 CPU: 63528.5, 0.0088677/step Wall: 63528.5, 0.0088677/step, 4.28236 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48261500 1851.8788 10410.7577 6862.9524 86.7830 -67633.9639 -744.5392 0.0000 0.0000 22162.9960 -27003.1352 313.1965 -49166.1312 -26826.4469 311.0033 -301.6768 -269.5701 312361.4502 16.0632 14.9242 PRESSURE: 48262000 113.62 -232.605 280.088 -232.605 -44.7443 -7.02998 280.088 -7.02998 81.4204 GPRESSURE: 48262000 158.45 -175.969 354.504 -234.122 -44.2503 190.128 185.892 84.7089 129.831 PRESSAVG: 48262000 -20.4754 -45.1126 -17.8703 -45.1126 -14.5469 71.2441 -17.8703 71.2441 0.387672 GPRESSAVG: 48262000 -19.6706 -45.6776 -19.6813 -45.1122 -15.0229 70.2352 -16.3273 72.3575 0.108266 TIMING: 48262000 CPU: 63533, 0.00886505/step Wall: 63533, 0.00886505/step, 4.27985 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48262000 1891.3314 10302.3927 6903.0957 97.7391 -67857.2827 -580.6606 0.0000 0.0000 21824.3985 -27418.9860 308.4116 -49243.3845 -27238.4218 309.8758 50.0986 81.3437 310968.7859 -11.5449 -11.5284 PRESSURE: 48262500 189.879 -0.782284 150.152 -0.782284 817.844 182.606 150.152 182.606 423.068 GPRESSURE: 48262500 302.695 87.3106 119.067 -11.693 707.527 -72.6155 265.806 165.85 506.459 PRESSAVG: 48262500 1.55717 -59.5242 19.7353 -59.5242 22.0941 41.3851 19.7353 41.3851 7.38193 GPRESSAVG: 48262500 0.939893 -60.0986 20.7181 -60.9502 21.2336 41.5041 20.5126 39.1038 9.76295 TIMING: 48262500 CPU: 63537.4, 0.00896077/step Wall: 63537.4, 0.00896077/step, 4.32481 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48262500 1814.4686 10377.5618 6912.1794 93.3032 -67782.4381 -559.4906 0.0000 0.0000 22080.8813 -27063.5344 312.0361 -49144.4157 -26883.8025 310.3526 476.9303 505.5602 310091.8652 10.3444 10.6455 LDB: ============= START OF LOAD BALANCING ============== 63542.9 LDB: ============== END OF LOAD BALANCING =============== 63542.9 LDB: =============== DONE WITH MIGRATION ================ 63543 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63543.3 LDB: Largest compute 111 load 0.038828 is 13.0% of average load 0.298022 LDB: Average compute 0.011343 is 3.8% of average load 0.298022 LDB: TIME 63543.3 LOAD: AVG 0.298022 MAX 0.323047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63543.3 LOAD: AVG 0.298022 MAX 0.323047 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63543.3 LOAD: AVG 0.298022 MAX 0.315277 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63543.3 LDB: =============== DONE WITH MIGRATION ================ 63543.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48263000 -101.406 -309.582 -59.8424 -309.582 -127.819 149.698 -59.8424 149.698 650.125 GPRESSURE: 48263000 161.615 -271.035 -90.4349 -223.742 -120.489 270.844 -54.8526 88.4161 509.456 PRESSAVG: 48263000 4.02514 -41.0014 60.0249 -41.0014 -53.7132 -33.4919 60.0249 -33.4919 11.6103 GPRESSAVG: 48263000 3.06719 -40.9641 61.546 -40.8421 -52.556 -33.4142 58.2614 -34.3433 13.5082 TIMING: 48263000 CPU: 63541.9, 0.00893797/step Wall: 63541.9, 0.00893797/step, 4.31257 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48263000 1905.2277 10158.9135 6857.5838 92.0771 -67897.0490 -432.7041 0.0000 0.0000 22022.1822 -27293.7687 311.2066 -49315.9510 -27118.5079 310.3853 140.2999 183.5273 310984.9203 -12.6926 -11.9935 PRESSURE: 48263500 -590.317 29.3896 265.36 29.3896 415.148 189.234 265.36 189.234 178.037 GPRESSURE: 48263500 -485.584 27.1982 171.787 50.1717 468.484 54.4208 257.883 316.705 105.129 PRESSAVG: 48263500 17.8052 -79.5165 42.342 -79.5165 26.5399 57.9093 42.342 57.9093 -2.81023 GPRESSAVG: 48263500 16.453 -79.5504 43.3495 -78.5353 25.8046 58.0322 42.3129 59.2871 -1.16369 TIMING: 48263500 CPU: 63546.3, 0.00885609/step Wall: 63546.3, 0.00885609/step, 4.27183 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48263500 1864.4808 10342.7588 6865.2542 79.9654 -67437.6466 -912.9257 0.0000 0.0000 21891.3630 -27306.7501 309.3579 -49198.1131 -27122.9262 309.7970 0.9560 29.3433 309697.9041 13.8450 13.6980 PRESSURE: 48264000 863.093 172.494 174.919 172.494 515.11 34.8647 174.919 34.8647 714.855 GPRESSURE: 48264000 935.719 76.5477 99.3776 211.148 440.108 -104.116 181.878 80.273 660.355 PRESSAVG: 48264000 -14.7769 -34.568 22.3753 -34.568 -18.3028 5.50724 22.3753 5.50724 41.4183 GPRESSAVG: 48264000 -13.1262 -33.1788 22.9939 -33.6229 -18.1677 5.87458 23.6335 4.03567 39.522 TIMING: 48264000 CPU: 63550.8, 0.00887676/step Wall: 63550.8, 0.00887676/step, 4.28057 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48264000 1820.9086 10262.4847 6861.4794 77.5316 -67746.2518 -534.2795 0.0000 0.0000 22010.2422 -27247.8847 311.0378 -49258.1269 -27068.4893 310.0114 697.6860 678.7275 309866.5343 2.7795 2.7427 PRESSURE: 48264500 130.592 -23.9241 110.445 -23.9241 -178.34 -113.264 110.445 -113.264 -454.072 GPRESSURE: 48264500 39.1895 108.73 98.8017 -106.587 32.3078 -85.2203 -7.15355 -155.912 -566.181 PRESSAVG: 48264500 28.2676 -37.4796 -7.53637 -37.4796 -5.78574 -58.9828 -7.53637 -58.9828 -7.13523 GPRESSAVG: 48264500 28.9619 -39.5615 -6.92406 -38.915 -6.27029 -58.9795 -9.26616 -57.9482 -5.20738 TIMING: 48264500 CPU: 63555.2, 0.00887179/step Wall: 63555.2, 0.0088718/step, 4.27694 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48264500 1893.9456 10481.6600 6888.0863 66.8601 -67811.5959 -500.4495 0.0000 0.0000 21964.0109 -27017.4825 310.3845 -48981.4934 -26846.5504 310.4613 -167.2734 -164.8945 310325.2826 5.1156 5.8281 LDB: ============= START OF LOAD BALANCING ============== 63557.2 LDB: ============== END OF LOAD BALANCING =============== 63557.2 LDB: =============== DONE WITH MIGRATION ================ 63557.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63557.5 LDB: Largest compute 280 load 0.041206 is 13.7% of average load 0.300206 LDB: Average compute 0.011363 is 3.8% of average load 0.300206 LDB: TIME 63557.5 LOAD: AVG 0.300206 MAX 0.31913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63557.5 LOAD: AVG 0.300206 MAX 0.31913 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63557.5 LOAD: AVG 0.300206 MAX 0.317368 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63557.5 LDB: =============== DONE WITH MIGRATION ================ 63557.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48265000 WRITING COORDINATES TO RESTART FILE AT STEP 48265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48265000 -242.775 -36.8724 89.992 -36.8724 -26.7965 -194.561 89.992 -194.561 58.3995 GPRESSURE: 48265000 -320.472 79.9503 20.5631 -99.5119 194.476 -85.0147 115.705 -124.639 19.874 PRESSAVG: 48265000 61.9522 8.07481 -7.09125 8.07481 -69.5173 -27.6053 -7.09125 -27.6053 -20.5045 GPRESSAVG: 48265000 61.173 8.59781 -6.91377 9.4293 -69.2547 -27.8898 -7.56318 -26.5485 -21.3851 TIMING: 48265000 CPU: 63559.7, 0.00894017/step Wall: 63559.7, 0.00894017/step, 4.30867 hours remaining, 3763.257812 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: 48265000 1888.7801 10429.2021 6904.8564 81.8795 -67761.2972 -638.7017 0.0000 0.0000 21929.8762 -27165.4047 309.9022 -49095.2809 -26988.7672 310.8093 -70.3905 -35.3737 310059.1062 -9.3566 -9.8223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48265000 PRESSURE: 48265500 56.3832 -221.905 47.4814 -221.905 97.2158 -50.5528 47.4814 -50.5528 51.1854 GPRESSURE: 48265500 127.117 -184.508 67.2823 -227.391 99.3883 80.2802 142.959 -48.0694 -15.9491 PRESSAVG: 48265500 -48.8271 -53.7072 44.5833 -53.7072 10.9148 -30.46 44.5833 -30.46 -2.4467 GPRESSAVG: 48265500 -49.23 -54.5793 45.7381 -53.9062 11.7777 -30.6218 45.8098 -30.7121 -2.61883 TIMING: 48265500 CPU: 63564.1, 0.00888807/step Wall: 63564.1, 0.00888807/step, 4.28232 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48265500 1905.3872 10455.0643 6913.4586 87.2626 -67879.4321 -561.5045 0.0000 0.0000 21952.8635 -27126.9003 310.2270 -49079.7638 -26949.6784 310.5044 68.2615 70.1855 310515.0518 -13.4530 -13.3570 PRESSURE: 48266000 -637.67 299.092 -16.4143 299.092 37.456 69.3023 -16.4143 69.3023 304.041 GPRESSURE: 48266000 -413.005 344.309 -62.3446 207.023 -155.391 64.9824 62.9072 -27.728 314.119 PRESSAVG: 48266000 -8.80604 -24.5259 -27.5126 -24.5259 -1.47693 -31.7449 -27.5126 -31.7449 11.0513 GPRESSAVG: 48266000 -9.76268 -26.0942 -27.5226 -26.9376 0.563265 -28.8415 -28.4688 -33.8183 9.93459 TIMING: 48266000 CPU: 63568.6, 0.00894084/step Wall: 63568.6, 0.00894084/step, 4.30651 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48266000 1867.7401 10349.7861 6848.3656 82.5654 -67612.6585 -752.2065 0.0000 0.0000 21918.2114 -27298.1963 309.7373 -49216.4077 -27126.7714 310.3777 -98.7245 -84.7589 311111.0841 0.2561 0.2451 LDB: ============= START OF LOAD BALANCING ============== 63571.4 LDB: ============== END OF LOAD BALANCING =============== 63571.4 LDB: =============== DONE WITH MIGRATION ================ 63571.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63571.8 LDB: Largest compute 121 load 0.040238 is 13.4% of average load 0.300241 LDB: Average compute 0.011392 is 3.8% of average load 0.300241 LDB: TIME 63571.8 LOAD: AVG 0.300241 MAX 0.325627 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63571.8 LOAD: AVG 0.300241 MAX 0.325627 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63571.8 LOAD: AVG 0.300241 MAX 0.317721 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63571.8 LDB: =============== DONE WITH MIGRATION ================ 63571.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48266500 515.541 -127.03 -162.724 -127.03 -2.82283 -108.045 -162.724 -108.045 770.441 GPRESSURE: 48266500 516.53 -161.504 -136.509 -87.8808 168.608 -34.392 4.27052 -66.3213 675.229 PRESSAVG: 48266500 -8.15796 8.01612 23.6259 8.01612 30.5581 -2.1519 23.6259 -2.1519 1.00044 GPRESSAVG: 48266500 -6.74939 7.88519 23.1154 8.00624 29.2716 -1.9921 21.8503 -2.80064 -1.17464 TIMING: 48266500 CPU: 63573.1, 0.00894748/step Wall: 63573.1, 0.00894748/step, 4.30846 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48266500 1901.5990 10295.4925 6852.2431 80.0215 -67887.7945 -550.9137 0.0000 0.0000 22026.5029 -27282.8492 311.2676 -49309.3520 -27110.8235 309.7241 427.7197 453.4555 309280.9277 7.8002 7.1158 PRESSURE: 48267000 101.981 123.701 -84.213 123.701 502.319 184.506 -84.213 184.506 -78.0133 GPRESSURE: 48267000 125.873 160.39 -183.61 105.604 466.374 36.2685 -12.7756 249.896 -9.92733 PRESSAVG: 48267000 15.6754 -37.504 -72.1826 -37.504 -86.2329 56.8911 -72.1826 56.8911 16.0655 GPRESSAVG: 48267000 15.7305 -39.045 -72.0583 -36.5834 -86.4874 56.6807 -74.6047 57.6219 16.6336 TIMING: 48267000 CPU: 63577.6, 0.00895987/step Wall: 63577.6, 0.00895987/step, 4.31318 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48267000 1859.4158 10362.0912 6860.7459 71.4168 -67656.1506 -637.6865 0.0000 0.0000 21841.3692 -27298.7982 308.6514 -49140.1674 -27126.6660 310.0220 175.4291 194.1066 312418.4020 -18.1640 -18.0411 PRESSURE: 48267500 -498.553 173.47 -237.292 173.47 -694.316 372.444 -237.292 372.444 -892.655 GPRESSURE: 48267500 -540.273 26.4578 -47.7507 92.5702 -695.059 464.617 -77.7694 346.487 -886.731 PRESSAVG: 48267500 -13.0663 -9.09876 -53.1189 -9.09876 -27.9519 40.3645 -53.1189 40.3645 17.9702 GPRESSAVG: 48267500 -10.778 -8.19653 -52.871 -9.52952 -27.314 40.4647 -50.6915 42.094 17.7405 TIMING: 48267500 CPU: 63581.9, 0.00879115/step Wall: 63581.9, 0.00879115/step, 4.23074 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48267500 1884.5742 10329.9200 6870.3778 85.5510 -67644.1109 -697.1157 0.0000 0.0000 21843.5981 -27327.2055 308.6829 -49170.8036 -27157.8554 309.4482 -695.1747 -707.3543 312911.4446 -7.6827 -6.7838 LDB: ============= START OF LOAD BALANCING ============== 63585.7 LDB: ============== END OF LOAD BALANCING =============== 63585.7 LDB: =============== DONE WITH MIGRATION ================ 63585.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63586 LDB: Largest compute 121 load 0.042455 is 14.2% of average load 0.299467 LDB: Average compute 0.011328 is 3.8% of average load 0.299467 LDB: TIME 63586 LOAD: AVG 0.299467 MAX 0.325641 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63586 LOAD: AVG 0.299467 MAX 0.325641 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63586 LOAD: AVG 0.299467 MAX 0.316885 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63586 LDB: =============== DONE WITH MIGRATION ================ 63586 Info: useSync: 1 useProxySync: 0 PRESSURE: 48268000 -1165.49 -374.673 -115.159 -374.673 -518.379 86.1818 -115.159 86.1818 -795.237 GPRESSURE: 48268000 -1203.69 -388.942 -1.84091 -348.508 -601.636 -28.5944 59.66 -12.0982 -613.495 PRESSAVG: 48268000 -54.3316 -37.2038 -12.9504 -37.2038 25.1596 31.2563 -12.9504 31.2563 8.04076 GPRESSAVG: 48268000 -53.6414 -35.9399 -14.2397 -36.5385 23.6994 30.2814 -12.1182 31.6319 9.18824 TIMING: 48268000 CPU: 63586.4, 0.00888036/step Wall: 63586.4, 0.00888036/step, 4.27244 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48268000 1910.9027 10377.3712 6864.5592 85.0364 -67730.7947 -738.7191 0.0000 0.0000 21909.1754 -27322.4689 309.6096 -49231.6443 -27151.2083 310.2649 -826.3700 -806.2726 310423.1606 -7.0438 -6.9179 PRESSURE: 48268500 184.316 150.608 -370.919 150.608 185.898 64.3815 -370.919 64.3815 487.977 GPRESSURE: 48268500 259.77 174.593 -375.779 -41.6361 269.928 -174.528 -311.419 64.1172 445.453 PRESSAVG: 48268500 -64.7164 38.5375 11.2385 38.5375 -20.721 -54.0206 11.2385 -54.0206 0.915481 GPRESSAVG: 48268500 -64.5568 40.2296 11.0852 36.4187 -19.3314 -55.305 10.9458 -52.3622 1.48311 TIMING: 48268500 CPU: 63590.8, 0.00882956/step Wall: 63590.8, 0.00882956/step, 4.24678 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48268500 1835.4514 10182.5169 6911.0203 85.3863 -67716.1733 -637.5367 0.0000 0.0000 21958.1996 -27381.1357 310.3024 -49339.3353 -27201.0969 309.6400 286.0634 325.0506 311740.5283 -28.1740 -27.4684 PRESSURE: 48269000 -195.541 -109.23 137.198 -109.23 35.4922 31.2222 137.198 31.2222 256.902 GPRESSURE: 48269000 -236.53 39.2297 64.6165 -301.62 181.348 90.7798 94.6696 -39.9898 196.131 PRESSAVG: 48269000 -27.6585 7.40464 4.73388 7.40464 0.433944 41.5654 4.73388 41.5654 11.4373 GPRESSAVG: 48269000 -26.1043 6.74016 6.23493 5.93914 0.306592 42.6143 4.48238 39.5958 11.9038 TIMING: 48269000 CPU: 63595.2, 0.00888334/step Wall: 63595.2, 0.00888334/step, 4.27141 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48269000 1833.1710 10200.4538 6838.7104 74.1209 -67831.9030 -465.1664 0.0000 0.0000 22071.2780 -27279.3353 311.9004 -49350.6133 -27104.5661 310.2463 32.2846 46.9830 310899.7504 -5.2624 -4.6313 LDB: ============= START OF LOAD BALANCING ============== 63599.8 LDB: ============== END OF LOAD BALANCING =============== 63599.8 LDB: =============== DONE WITH MIGRATION ================ 63599.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63600.2 LDB: Largest compute 2551 load 0.038020 is 12.8% of average load 0.298082 LDB: Average compute 0.011319 is 3.8% of average load 0.298082 LDB: TIME 63600.2 LOAD: AVG 0.298082 MAX 0.322611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63600.2 LOAD: AVG 0.298082 MAX 0.322611 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63600.2 LOAD: AVG 0.298082 MAX 0.315867 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63600.2 LDB: =============== DONE WITH MIGRATION ================ 63600.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48269500 92.3705 -485.255 -217.851 -485.255 -504.784 -255.621 -217.851 -255.621 -165.427 GPRESSURE: 48269500 126.829 -253.024 -329.376 -373.057 -470.481 -321.729 -211.174 -192.407 -167.357 PRESSAVG: 48269500 -49.4104 -34.4465 -32.6085 -34.4465 -19.9961 111.374 -32.6085 111.374 30.9786 GPRESSAVG: 48269500 -52.2026 -32.7198 -30.6414 -34.3197 -18.8614 113.017 -32.9569 112.609 31.8102 TIMING: 48269500 CPU: 63599.7, 0.00887265/step Wall: 63599.7, 0.00887265/step, 4.26503 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48269500 1887.0973 10437.7681 6830.9688 89.4738 -67675.6290 -674.2163 0.0000 0.0000 21666.0205 -27438.5168 306.1735 -49104.5373 -27266.5446 308.9131 -192.6134 -170.3362 312447.1183 -12.8093 -13.0846 WRITING COORDINATES TO DCD FILE AT STEP 48270000 WRITING COORDINATES TO RESTART FILE AT STEP 48270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48270000 -189.583 -455.973 232.183 -455.973 684.192 21.9023 232.183 21.9023 321.659 GPRESSURE: 48270000 -7.0033 -422.621 86.0162 -552.708 670.329 -81.7706 302.815 -82.071 164.835 PRESSAVG: 48270000 -32.941 -73.9742 6.96038 -73.9742 19.7314 46.144 6.96038 46.144 -2.94596 GPRESSAVG: 48270000 -34.2024 -75.256 4.7178 -73.1125 19.6647 45.1398 6.02341 46.3475 -3.04578 TIMING: 48270000 CPU: 63604.1, 0.00890077/step Wall: 63604.1, 0.00890077/step, 4.27731 hours remaining, 3763.257812 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: 48270000 1951.1237 10404.3101 6804.7027 84.9540 -67639.1581 -617.0552 0.0000 0.0000 21837.9576 -27173.1652 308.6032 -49011.1228 -27010.8199 310.2846 272.0891 276.0534 311991.5102 -5.3852 -5.8612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48270000 PRESSURE: 48270500 -222.361 -531.488 -249.083 -531.488 4.04804 4.34653 -249.083 4.34653 57.3609 GPRESSURE: 48270500 -177.752 -287.301 -349.205 -599.015 -22.1281 30.6812 -311.645 128.029 18.6288 PRESSAVG: 48270500 -11.8204 -80.4076 45.3308 -80.4076 -14.9634 7.76796 45.3308 7.76796 -5.69232 GPRESSAVG: 48270500 -10.1639 -82.1746 47.8714 -78.8043 -15.0084 7.69541 46.217 8.39629 -6.05329 TIMING: 48270500 CPU: 63608.6, 0.00891051/step Wall: 63608.6, 0.00891051/step, 4.28076 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48270500 1901.8047 10348.9761 6833.6707 86.2695 -67795.4939 -549.7433 0.0000 0.0000 21911.6161 -27262.9001 309.6441 -49174.5163 -27092.9955 309.9056 -53.6505 -60.4170 311909.1864 -10.8254 -10.4085 LDB: ============= START OF LOAD BALANCING ============== 63614.1 LDB: ============== END OF LOAD BALANCING =============== 63614.1 LDB: =============== DONE WITH MIGRATION ================ 63614.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63614.4 LDB: Largest compute 280 load 0.038542 is 12.9% of average load 0.299382 LDB: Average compute 0.011357 is 3.8% of average load 0.299382 LDB: TIME 63614.4 LOAD: AVG 0.299382 MAX 0.321729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63614.4 LOAD: AVG 0.299382 MAX 0.321729 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63614.4 LOAD: AVG 0.299382 MAX 0.317318 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63614.4 LDB: =============== DONE WITH MIGRATION ================ 63614.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48271000 -262.351 204.428 -297.615 204.428 -375.365 331.841 -297.615 331.841 -91.5389 GPRESSURE: 48271000 -311.458 192.166 -361.433 340.052 -305.913 206.86 9.25832 432.337 -66.8185 PRESSAVG: 48271000 -54.9578 -61.9024 -38.8676 -61.9024 18.6406 51.073 -38.8676 51.073 19.9356 GPRESSAVG: 48271000 -56.0096 -61.84 -37.2192 -61.2626 20.2572 51.3836 -40.8249 53.3201 19.5343 TIMING: 48271000 CPU: 63613, 0.00887797/step Wall: 63613, 0.00887797/step, 4.26389 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48271000 1922.4771 10398.3424 6831.1758 85.3265 -67621.3024 -706.1717 0.0000 0.0000 21897.5256 -27192.6266 309.4450 -49090.1523 -27023.2001 309.7712 -243.0848 -228.0631 311764.8647 -5.4605 -5.4060 PRESSURE: 48271500 130.265 349.283 54.4949 349.283 134.195 37.8666 54.4949 37.8666 220.418 GPRESSURE: 48271500 51.0195 350.155 63.0594 284.028 189.442 58.8136 75.3784 199.78 242.378 PRESSAVG: 48271500 -6.01104 -44.8674 -41.9816 -44.8674 -7.53464 35.1812 -41.9816 35.1812 2.11746 GPRESSAVG: 48271500 -7.88778 -45.1997 -42.6977 -45.5692 -8.80299 38.9174 -45.1437 34.9643 2.47874 TIMING: 48271500 CPU: 63617.4, 0.00881124/step Wall: 63617.4, 0.00881124/step, 4.23062 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48271500 1826.6271 10274.8750 6866.0508 79.5229 -67835.2982 -457.6108 0.0000 0.0000 21857.6774 -27388.1558 308.8819 -49245.8332 -27218.0982 310.3627 161.6259 160.9465 311725.2662 -3.8094 -4.7373 PRESSURE: 48272000 82.3205 -627.329 398.378 -627.329 -223.984 188.609 398.378 188.609 99.9639 GPRESSURE: 48272000 170.542 -525.123 295.186 -500.846 -348.321 214.886 285.136 43.5541 75.0231 PRESSAVG: 48272000 -19.3534 -45.3598 54.8873 -45.3598 -11.2095 51.5061 54.8873 51.5061 15.7997 GPRESSAVG: 48272000 -18.9028 -45.2957 56.814 -43.0343 -11.9631 52.2195 56.069 51.766 14.9493 TIMING: 48272000 CPU: 63621.8, 0.00883906/step Wall: 63621.8, 0.00883906/step, 4.24275 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48272000 1861.3747 10504.3475 6805.6768 100.5575 -68117.1682 -404.0085 0.0000 0.0000 22104.4735 -27144.7465 312.3695 -49249.2201 -26980.8561 310.0799 -13.8999 -34.2518 311078.5447 -4.9211 -5.3055 PRESSURE: 48272500 74.17 -388.706 -210.73 -388.706 -313.555 23.8519 -210.73 23.8519 -167.219 GPRESSURE: 48272500 24.4528 -358.049 -125.851 -195.927 -129.499 194.792 -177.768 -3.67952 -226.985 PRESSAVG: 48272500 -23.7294 -65.4193 51.8402 -65.4193 21.0406 48.632 51.8402 48.632 11.998 GPRESSAVG: 48272500 -23.9762 -63.6363 51.988 -69.8146 22.5213 46.9844 54.3699 48.4056 10.6932 TIMING: 48272500 CPU: 63626.3, 0.00893767/step Wall: 63626.3, 0.00893767/step, 4.28884 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48272500 1815.9493 10504.4767 6855.4183 85.2052 -67858.4565 -649.8631 0.0000 0.0000 22006.8495 -27240.4205 310.9899 -49247.2701 -27063.3353 310.9860 -135.5346 -110.6773 311871.4194 3.1031 3.0795 LDB: ============= START OF LOAD BALANCING ============== 63628.3 LDB: ============== END OF LOAD BALANCING =============== 63628.3 LDB: =============== DONE WITH MIGRATION ================ 63628.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63628.6 LDB: Largest compute 111 load 0.041329 is 13.8% of average load 0.298622 LDB: Average compute 0.011353 is 3.8% of average load 0.298622 LDB: TIME 63628.6 LOAD: AVG 0.298622 MAX 0.325135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63628.6 LOAD: AVG 0.298622 MAX 0.325135 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63628.6 LOAD: AVG 0.298622 MAX 0.316191 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63628.6 LDB: =============== DONE WITH MIGRATION ================ 63628.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48273000 -550.66 -15.6809 52.4249 -15.6809 -153.175 228.208 52.4249 228.208 73.4718 GPRESSURE: 48273000 -504.561 179.353 -30.1889 56.2623 -115.035 323.847 50.3811 67.9833 66.8015 PRESSAVG: 48273000 -21.7877 -68.9985 23.174 -68.9985 46.8258 61.1553 23.174 61.1553 30.0562 GPRESSAVG: 48273000 -21.2169 -69.3398 22.5193 -66.649 46.7636 60.2382 21.0163 62.3247 30.723 TIMING: 48273000 CPU: 63630.8, 0.00895919/step Wall: 63630.8, 0.00895919/step, 4.29792 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48273000 1875.8416 10506.7285 6825.1221 86.6595 -67799.4467 -518.5333 0.0000 0.0000 21935.4748 -27088.1535 309.9813 -49023.6283 -26936.8611 311.1363 -210.1208 -184.2647 312016.2957 18.3648 18.7566 PRESSURE: 48273500 -600.95 -309.365 132.216 -309.365 -110.369 207.407 132.216 207.407 269.449 GPRESSURE: 48273500 -491.834 -150.34 -11.7842 -31.6594 -182.493 403.851 107.765 325.218 285.557 PRESSAVG: 48273500 39.7326 -31.856 20.5784 -31.856 -85.6083 69.5203 20.5784 69.5203 3.61785 GPRESSAVG: 48273500 38.2175 -32.6177 22.2036 -30.8963 -86.7281 68.4966 22.962 69.3734 3.77006 TIMING: 48273500 CPU: 63635.2, 0.00884864/step Wall: 63635.2, 0.00884865/step, 4.24366 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48273500 1856.0260 10292.3378 6830.7159 70.9133 -67652.4665 -576.6937 0.0000 0.0000 22228.9235 -26950.2438 314.1281 -49179.1674 -26770.0355 311.1870 -147.2902 -129.5898 310420.1444 -14.0860 -14.9135 PRESSURE: 48274000 -30.8193 208.104 -133.376 208.104 -20.419 -102.162 -133.376 -102.162 -355.412 GPRESSURE: 48274000 -100.953 239.537 -87.7628 233.268 92.2744 -47.0556 -149.897 -55.109 -331.6 PRESSAVG: 48274000 29.3556 -29.7747 6.64729 -29.7747 -51.6293 73.9615 6.64729 73.9615 -9.49573 GPRESSAVG: 48274000 28.3782 -28.2413 9.258 -31.0057 -51.2385 75.3068 7.21998 71.879 -11.0723 TIMING: 48274000 CPU: 63639.6, 0.00878689/step Wall: 63639.6, 0.00878689/step, 4.21283 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48274000 1861.1491 10441.6396 6797.8090 79.4328 -67702.0355 -506.1782 0.0000 0.0000 21954.1248 -27074.0584 310.2448 -49028.1832 -26907.3170 311.8801 -135.5501 -113.4264 311408.2342 -10.5898 -11.3109 LDB: ============= START OF LOAD BALANCING ============== 63642.4 LDB: ============== END OF LOAD BALANCING =============== 63642.4 LDB: =============== DONE WITH MIGRATION ================ 63642.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63642.8 LDB: Largest compute 72 load 0.043454 is 14.6% of average load 0.298436 LDB: Average compute 0.011314 is 3.8% of average load 0.298436 LDB: TIME 63642.8 LOAD: AVG 0.298436 MAX 0.323762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63642.8 LOAD: AVG 0.298436 MAX 0.323762 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63642.8 LOAD: AVG 0.298436 MAX 0.315914 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63642.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63642.8 PRESSURE: 48274500 -198.907 -109.33 206.588 -109.33 -573.023 -78.533 206.588 -78.533 -102.855 GPRESSURE: 48274500 -140.711 -86.9462 46.2949 -154.323 -550.635 2.73493 -42.7673 95.6046 -155.577 PRESSAVG: 48274500 71.5664 13.5339 -35.0325 13.5339 -58.9083 -26.6834 -35.0325 -26.6834 29.7785 GPRESSAVG: 48274500 71.608 14.3203 -33.9592 12.1125 -59.0191 -27.4488 -35.2509 -25.7209 30.2592 TIMING: 48274500 CPU: 63644, 0.00883719/step Wall: 63644, 0.00883719/step, 4.23572 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48274500 1835.9043 10293.6993 6872.4471 85.6904 -67810.7810 -748.9940 0.0000 0.0000 21793.5158 -27678.5180 307.9752 -49472.0338 -27514.4684 310.1999 -291.5950 -282.3076 311347.2279 14.1455 14.2827 WRITING COORDINATES TO DCD FILE AT STEP 48275000 WRITING COORDINATES TO RESTART FILE AT STEP 48275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48275000 -105.521 352.739 94.5904 352.739 -81.3181 -122.771 94.5904 -122.771 433.774 GPRESSURE: 48275000 -242.247 483.894 97.5862 301.788 192.563 -38.264 320.257 -167.834 297.845 PRESSAVG: 48275000 93.7291 21.299 58.5493 21.299 -82.1024 -13.3379 58.5493 -13.3379 7.00873 GPRESSAVG: 48275000 91.2332 21.7788 56.7872 21.1999 -81.2367 -12.1278 59.4675 -14.0388 6.62924 TIMING: 48275000 CPU: 63648.6, 0.00905555/step Wall: 63648.6, 0.00905555/step, 4.33912 hours remaining, 3763.257812 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: 48275000 1862.7831 10333.8335 6802.0797 82.3789 -67806.3369 -684.0092 0.0000 0.0000 22012.9531 -27396.3179 311.0762 -49409.2710 -27229.1967 309.9040 82.3118 82.7202 309641.7672 6.2118 5.5419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48275000 PRESSURE: 48275500 -512.174 -101.119 125.109 -101.119 -182.362 35.0034 125.109 35.0034 287.705 GPRESSURE: 48275500 -308.74 -291.949 228.516 91.6414 -259.462 172.162 -9.83725 -1.69075 228.424 PRESSAVG: 48275500 62.8229 20.4437 25.6048 20.4437 -101.358 12.8576 25.6048 12.8576 -6.65479 GPRESSAVG: 48275500 61.4401 19.8534 27.5974 18.849 -102.077 12.2739 25.0585 14.3165 -6.78795 TIMING: 48275500 CPU: 63653, 0.00894985/step Wall: 63653, 0.00894985/step, 4.28722 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48275500 1859.8657 10336.0335 6814.8187 71.9700 -67683.9957 -717.5731 0.0000 0.0000 22003.2255 -27315.6554 310.9387 -49318.8809 -27151.2547 311.3813 -135.6101 -113.2592 310297.2658 -15.0633 -15.8082 LDB: ============= START OF LOAD BALANCING ============== 63656.8 LDB: ============== END OF LOAD BALANCING =============== 63656.8 LDB: =============== DONE WITH MIGRATION ================ 63656.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63657.1 LDB: Largest compute 72 load 0.040536 is 13.5% of average load 0.299991 LDB: Average compute 0.011405 is 3.8% of average load 0.299991 LDB: TIME 63657.1 LOAD: AVG 0.299991 MAX 0.330158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63657.1 LOAD: AVG 0.299991 MAX 0.330158 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63657.1 LOAD: AVG 0.299991 MAX 0.317779 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63657.1 LDB: =============== DONE WITH MIGRATION ================ 63657.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48276000 61.7257 -155.246 68.8746 -155.246 -194.475 -159.415 68.8746 -159.415 -281.034 GPRESSURE: 48276000 -18.7578 -320.408 -11.6493 81.1499 -81.8933 -43.9432 185.367 4.97472 -183.12 PRESSAVG: 48276000 97.784 -8.36845 -11.5786 -8.36845 -71.2312 -12.9836 -11.5786 -12.9836 25.873 GPRESSAVG: 48276000 97.8891 -9.18468 -11.4708 -7.47915 -70.3985 -12.2965 -10.5593 -11.6261 26.3501 TIMING: 48276000 CPU: 63657.5, 0.00897555/step Wall: 63657.5, 0.00897555/step, 4.29829 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48276000 1815.6849 10360.9091 6871.3803 88.8324 -67684.5528 -689.9321 0.0000 0.0000 21960.7651 -27276.9132 310.3387 -49237.6782 -27104.2461 310.5909 -137.9279 -94.5903 310197.5258 17.4753 17.9469 PRESSURE: 48276500 -258.66 360.086 -103.63 360.086 -80.7488 2.78738 -103.63 2.78738 404.913 GPRESSURE: 48276500 -264.051 294.629 -51.792 195.59 101.679 -129.427 -338.537 72.6319 241.288 PRESSAVG: 48276500 64.1777 -9.34004 10.8456 -9.34004 0.641628 67.5281 10.8456 67.5281 -1.30606 GPRESSAVG: 48276500 63.3253 -7.60451 11.2538 -9.31639 2.3425 68.4379 8.77073 66.3848 -1.83946 TIMING: 48276500 CPU: 63662, 0.0089349/step Wall: 63662, 0.0089349/step, 4.27758 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48276500 1889.9560 10436.5782 6818.6892 81.9881 -67686.4553 -712.6618 0.0000 0.0000 21841.1946 -27330.7110 308.6489 -49171.9056 -27156.7127 310.0105 21.8347 26.3056 311242.5494 21.1711 21.2761 PRESSURE: 48277000 336.494 -193.169 254.496 -193.169 251.078 163.926 254.496 163.926 199.158 GPRESSURE: 48277000 517.493 -21.9327 416.17 -26.884 285.445 129.392 401.994 284.632 116.044 PRESSAVG: 48277000 -39.1841 1.04569 -49.5006 1.04569 97.5988 -18.7839 -49.5006 -18.7839 30.8967 GPRESSAVG: 48277000 -36.7724 -0.263468 -51.1521 2.46317 96.9017 -18.9331 -47.8882 -19.5698 30.8535 TIMING: 48277000 CPU: 63666.4, 0.00891398/step Wall: 63666.4, 0.00891398/step, 4.26633 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48277000 1885.4239 10325.1091 6771.1812 93.2543 -67974.5731 -294.9596 0.0000 0.0000 22044.1421 -27150.4221 311.5169 -49194.5642 -26981.2497 309.6165 262.2436 306.3276 311879.6954 29.7705 30.3276 LDB: ============= START OF LOAD BALANCING ============== 63671.1 LDB: ============== END OF LOAD BALANCING =============== 63671.1 LDB: =============== DONE WITH MIGRATION ================ 63671.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63671.4 LDB: Largest compute 280 load 0.040111 is 13.4% of average load 0.299076 LDB: Average compute 0.011331 is 3.8% of average load 0.299076 LDB: TIME 63671.4 LOAD: AVG 0.299076 MAX 0.332333 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63671.4 LOAD: AVG 0.299076 MAX 0.332333 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63671.4 LOAD: AVG 0.299076 MAX 0.316383 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63671.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63671.4 PRESSURE: 48277500 -79.1321 -15.9385 -103.882 -15.9385 155.218 333.492 -103.882 333.492 -622.635 GPRESSURE: 48277500 83.8429 -77.3984 -65.1856 -33.0236 93.6395 396.727 -325.673 234.297 -707.262 PRESSAVG: 48277500 26.3162 75.2842 51.6934 75.2842 -1.83347 -22.0388 51.6934 -22.0388 15.9489 GPRESSAVG: 48277500 25.2591 73.8099 50.4116 74.3809 -2.93734 -20.4898 50.913 -23.607 15.9943 TIMING: 48277500 CPU: 63670.9, 0.00895125/step Wall: 63670.9, 0.00895125/step, 4.28293 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48277500 1861.9348 10286.4766 6871.7990 94.6603 -67775.6107 -635.2952 0.0000 0.0000 22034.4032 -27261.6321 311.3793 -49296.0352 -27091.1274 311.1390 -182.1829 -176.5931 311742.9614 13.4772 12.7720 PRESSURE: 48278000 -115.527 -257.32 47.691 -257.32 -3.99214 -13.8563 47.691 -13.8563 -519.482 GPRESSURE: 48278000 -27.1089 -260.941 134.35 -396.552 48.7608 -5.11053 89.685 -51.0714 -596.03 PRESSAVG: 48278000 -2.43811 17.4408 -96.8215 17.4408 -1.27292 19.2048 -96.8215 19.2048 -23.4173 GPRESSAVG: 48278000 -4.35438 18.8672 -98.0574 18.3444 0.400967 19.3837 -95.189 21.3391 -22.6973 TIMING: 48278000 CPU: 63675.4, 0.00898594/step Wall: 63675.4, 0.00898594/step, 4.29827 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48278000 1875.7378 10246.5606 6911.6191 96.3698 -67559.5503 -733.1238 0.0000 0.0000 22004.2223 -27158.1645 310.9528 -49162.3868 -26986.9070 310.1476 -213.0005 -191.4594 311528.8521 -9.0428 -8.8836 PRESSURE: 48278500 -104.181 -58.7424 60.7713 -58.7424 -223.57 -90.5731 60.7713 -90.5731 487.844 GPRESSURE: 48278500 -88.0229 -123.269 -5.29635 53.6165 -212.453 -88.3113 133.468 4.74856 487.417 PRESSAVG: 48278500 52.8568 -35.2243 -12.5539 -35.2243 -22.267 19.9049 -12.5539 19.9049 -16.2732 GPRESSAVG: 48278500 55.4179 -35.6661 -10.1802 -35.6412 -24.0444 19.7428 -11.5801 20.6316 -14.5557 TIMING: 48278500 CPU: 63679.9, 0.00894615/step Wall: 63679.9, 0.00894615/step, 4.278 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48278500 1863.9678 10384.9219 6817.4698 92.9082 -67586.9028 -819.7378 0.0000 0.0000 22111.1288 -27136.2441 312.4635 -49247.3729 -26962.6433 311.9443 53.3643 62.3137 310331.3284 4.7722 5.6059 LDB: ============= START OF LOAD BALANCING ============== 63685.5 LDB: ============== END OF LOAD BALANCING =============== 63685.5 LDB: =============== DONE WITH MIGRATION ================ 63685.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63685.8 LDB: Largest compute 280 load 0.041453 is 13.8% of average load 0.299344 LDB: Average compute 0.011407 is 3.8% of average load 0.299344 LDB: TIME 63685.8 LOAD: AVG 0.299344 MAX 0.32358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63685.8 LOAD: AVG 0.299344 MAX 0.32358 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63685.8 LOAD: AVG 0.299344 MAX 0.316912 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63685.8 LDB: =============== DONE WITH MIGRATION ================ 63685.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48279000 357.142 105.318 359.817 105.318 239.921 -16.8631 359.817 -16.8631 -346.603 GPRESSURE: 48279000 231.797 257.496 251.444 41.1096 382.799 -64.6684 325.229 -181.324 -315.631 PRESSAVG: 48279000 -8.82788 -6.89751 -48.683 -6.89751 18.8184 36.2307 -48.683 36.2307 12.8547 GPRESSAVG: 48279000 -9.83609 -7.28541 -49.4031 -8.34278 19.5483 37.2058 -52.5929 35.726 13.3188 TIMING: 48279000 CPU: 63684.4, 0.00907911/step Wall: 63684.4, 0.00907911/step, 4.34032 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48279000 1934.9489 10443.1419 6810.4759 94.4447 -67531.6904 -748.0595 0.0000 0.0000 21751.2429 -27245.4956 307.3778 -48996.7385 -27083.8320 310.7299 83.4865 99.6549 310278.3117 7.6151 7.6770 PRESSURE: 48279500 -571.252 351.892 -136.598 351.892 -240.023 -79.5046 -136.598 -79.5046 -57.8808 GPRESSURE: 48279500 -469.792 340.163 -61.6707 178.265 -368.915 -79.3101 -100.098 3.63328 97.6262 PRESSAVG: 48279500 -28.7289 0.401131 -31.1421 0.401131 8.61459 5.82356 -31.1421 5.82356 6.96023 GPRESSAVG: 48279500 -27.0542 0.193997 -30.5526 2.24058 8.14398 5.8493 -30.6171 7.17718 6.30682 TIMING: 48279500 CPU: 63688.9, 0.00888585/step Wall: 63688.9, 0.00888585/step, 4.2467 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48279500 1879.6128 10365.1859 6812.2415 86.1807 -67497.2555 -715.5692 0.0000 0.0000 21874.3058 -27195.2981 309.1169 -49069.6039 -27029.9318 311.5343 -289.7185 -247.0269 311738.8085 -4.3847 -4.2011 WRITING COORDINATES TO DCD FILE AT STEP 48280000 WRITING COORDINATES TO RESTART FILE AT STEP 48280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48280000 -222.418 -103.34 -57.5664 -103.34 87.9541 -84.8441 -57.5664 -84.8441 425.059 GPRESSURE: 48280000 -45.5122 -176.832 -55.6398 -214.886 51.1166 -131.218 -111.6 -35.5068 275.021 PRESSAVG: 48280000 3.97283 12.678 -8.28789 12.678 -41.6651 22.9152 -8.28789 22.9152 -19.506 GPRESSAVG: 48280000 1.27218 13.0597 -9.25431 10.6932 -41.1091 23.9323 -8.93454 22.8408 -18.5229 TIMING: 48280000 CPU: 63693.4, 0.00898471/step Wall: 63693.4, 0.00898471/step, 4.29269 hours remaining, 3763.257812 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: 48280000 1840.0566 10346.1820 6784.6327 85.0798 -67986.5007 -402.4161 0.0000 0.0000 21830.7902 -27502.1755 308.5019 -49332.9657 -27340.7591 309.5385 96.8652 93.5419 311103.1321 -19.0661 -19.4533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48280000 PRESSURE: 48280500 -334.027 -202.971 623.132 -202.971 -272.552 326.497 623.132 326.497 309.052 GPRESSURE: 48280500 -320.281 -419.561 786.045 -79.9615 -275.16 221.127 510.82 279.185 330.445 PRESSAVG: 48280500 4.896 -47.5905 89.54 -47.5905 -12.9687 2.46226 89.54 2.46226 -30.547 GPRESSAVG: 48280500 8.0382 -48.6925 90.5804 -46.8004 -13.8306 1.71559 90.8679 3.39112 -29.3248 TIMING: 48280500 CPU: 63697.8, 0.00895736/step Wall: 63697.8, 0.00895736/step, 4.27838 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48280500 1866.1028 10299.5837 6835.8012 78.4750 -67675.2974 -667.0010 0.0000 0.0000 22091.4682 -27170.8674 312.1857 -49262.3356 -27004.5183 309.4101 -99.1756 -88.3319 311024.4556 -12.8732 -11.7057 LDB: ============= START OF LOAD BALANCING ============== 63699.8 LDB: ============== END OF LOAD BALANCING =============== 63699.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63699.8 LDB: ============= START OF LOAD BALANCING ============== 63700.1 LDB: Largest compute 85 load 0.038440 is 12.8% of average load 0.299300 LDB: Average compute 0.011348 is 3.8% of average load 0.299300 LDB: TIME 63700.1 LOAD: AVG 0.2993 MAX 0.337181 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63700.2 LOAD: AVG 0.2993 MAX 0.337181 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63700.2 LOAD: AVG 0.2993 MAX 0.317183 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63700.2 LDB: =============== DONE WITH MIGRATION ================ 63700.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48281000 -503.268 -63.6256 -210.25 -63.6256 -469.06 -10.7681 -210.25 -10.7681 -505.629 GPRESSURE: 48281000 -463.896 12.0595 -266.85 3.11641 -488.545 -34.1324 -288.694 104.717 -474.434 PRESSAVG: 48281000 -1.93354 9.6112 -7.25024 9.6112 -45.4431 3.59814 -7.25024 3.59814 -19.2472 GPRESSAVG: 48281000 -5.09479 10.3975 -7.83283 9.65793 -46.1818 4.91684 -5.23325 2.49165 -19.2972 TIMING: 48281000 CPU: 63702.3, 0.0089077/step Wall: 63702.3, 0.0089077/step, 4.25343 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48281000 1884.9715 10395.7416 6823.9615 76.9412 -67764.8378 -734.9522 0.0000 0.0000 22034.6630 -27283.5112 311.3829 -49318.1742 -27115.7091 310.5568 -492.6524 -475.6251 311237.4644 -22.2079 -23.5246 PRESSURE: 48281500 735.443 -138.218 152.555 -138.218 -207.794 -22.8436 152.555 -22.8436 -370.573 GPRESSURE: 48281500 752.567 33.3972 114.481 45.8467 -259.876 159.731 103.362 -240.514 -302.408 PRESSAVG: 48281500 71.7888 -56.6547 -32.4684 -56.6547 -79.036 -8.0961 -32.4684 -8.0961 7.69552 GPRESSAVG: 48281500 72.506 -55.7145 -34.1199 -57.7084 -80.1542 -7.72715 -32.8432 -9.04099 8.95405 TIMING: 48281500 CPU: 63706.8, 0.00898482/step Wall: 63706.8, 0.00898482/step, 4.289 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48281500 1929.4191 10397.2037 6763.8914 86.8634 -67776.6756 -756.2842 0.0000 0.0000 22054.6291 -27300.9531 311.6651 -49355.5822 -27119.0760 310.6094 52.3584 63.4278 310182.4909 0.1495 0.4353 PRESSURE: 48282000 76.704 115.315 3.72666 115.315 55.4108 14.005 3.72666 14.005 -56.0834 GPRESSURE: 48282000 153.458 140.475 -173.032 -28.4006 98.9708 -67.8357 34.9976 188.893 -172.831 PRESSAVG: 48282000 48.9796 -33.3425 -70.2865 -33.3425 -64.3407 16.6136 -70.2865 16.6136 18.4344 GPRESSAVG: 48282000 51.3443 -32.8792 -65.4924 -33.9459 -65.2779 15.2821 -71.6313 16.4265 17.6509 TIMING: 48282000 CPU: 63711.3, 0.00893759/step Wall: 63711.3, 0.00893759/step, 4.26522 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48282000 1876.7754 10349.9704 6857.1222 83.5655 -67874.1385 -682.2029 0.0000 0.0000 22025.6235 -27363.2844 311.2552 -49388.9079 -27179.0472 309.2392 25.3438 26.5324 311661.7763 1.0244 1.2391 LDB: ============= START OF LOAD BALANCING ============== 63714.1 LDB: ============== END OF LOAD BALANCING =============== 63714.1 LDB: =============== DONE WITH MIGRATION ================ 63714.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63714.5 LDB: Largest compute 280 load 0.041657 is 13.9% of average load 0.299589 LDB: Average compute 0.011361 is 3.8% of average load 0.299589 LDB: TIME 63714.5 LOAD: AVG 0.299589 MAX 0.330732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63714.5 LOAD: AVG 0.299589 MAX 0.330732 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63714.5 LOAD: AVG 0.299589 MAX 0.317336 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63714.5 LDB: =============== DONE WITH MIGRATION ================ 63714.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48282500 491.786 -31.6248 56.4841 -31.6248 91.483 8.2968 56.4841 8.2968 -305.429 GPRESSURE: 48282500 527.961 -109.743 113.904 188.173 80.8282 94.3974 72.8527 97.4279 -278.575 PRESSAVG: 48282500 115.579 19.9465 -25.128 19.9465 -59.7593 -64.3332 -25.128 -64.3332 16.647 GPRESSAVG: 48282500 113.812 21.1839 -26.8529 20.489 -60.3494 -63.2488 -25.8783 -64.5163 17.8292 TIMING: 48282500 CPU: 63715.7, 0.00896732/step Wall: 63715.7, 0.00896731/step, 4.27816 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48282500 1866.7117 10468.6525 6816.0807 78.0251 -67802.4582 -669.3978 0.0000 0.0000 21852.7837 -27389.6022 308.8127 -49242.3859 -27215.1443 309.2022 92.6134 110.0713 310084.2417 24.1555 23.7640 PRESSURE: 48283000 63.6322 -337.942 -246.023 -337.942 -384.31 -445.889 -246.023 -445.889 173.249 GPRESSURE: 48283000 56.728 -49.4028 -162.228 -297.765 -235.812 -604.317 -262.724 -302.41 73.3137 PRESSAVG: 48283000 36.2385 30.4044 0.518258 30.4044 -56.661 -2.40892 0.518258 -2.40892 15.6386 GPRESSAVG: 48283000 37.0748 31.0635 0.0288489 30.157 -56.3706 -2.84692 0.431283 -2.82659 16.6621 TIMING: 48283000 CPU: 63720.2, 0.00899277/step Wall: 63720.2, 0.00899278/step, 4.28905 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48283000 1846.7201 10422.4702 6815.4279 77.9782 -67881.7611 -574.0811 0.0000 0.0000 21930.8778 -27362.3681 309.9163 -49293.2459 -27193.1571 309.9730 -49.1429 -35.2567 311453.8148 -1.5946 -0.8779 PRESSURE: 48283500 -31.3669 96.454 210.618 96.454 196.288 -450.994 210.618 -450.994 -310.345 GPRESSURE: 48283500 -74.6841 108.191 238.437 94.7308 167.973 -364.484 359.022 -291.925 -218.069 PRESSAVG: 48283500 18.3478 -4.48836 -71.6806 -4.48836 15.2403 55.7737 -71.6806 55.7737 17.5373 GPRESSAVG: 48283500 18.5391 -4.45248 -70.0579 -6.48136 15.5106 56.7333 -71.6198 56.006 18.5663 TIMING: 48283500 CPU: 63724.8, 0.0090479/step Wall: 63724.8, 0.0090479/step, 4.31409 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48283500 1914.8092 10384.4631 6880.1690 87.3524 -67697.9293 -767.0476 0.0000 0.0000 21904.0669 -27294.1163 309.5374 -49198.1832 -27123.0760 310.8025 -48.4745 -41.5936 310385.7281 17.0418 17.5386 LDB: ============= START OF LOAD BALANCING ============== 63728.5 LDB: ============== END OF LOAD BALANCING =============== 63728.5 LDB: =============== DONE WITH MIGRATION ================ 63728.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63728.9 LDB: Largest compute 280 load 0.041137 is 13.7% of average load 0.299413 LDB: Average compute 0.011379 is 3.8% of average load 0.299413 LDB: TIME 63728.9 LOAD: AVG 0.299413 MAX 0.324175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63728.9 LOAD: AVG 0.299413 MAX 0.324175 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63728.9 LOAD: AVG 0.299413 MAX 0.317356 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63728.9 LDB: =============== DONE WITH MIGRATION ================ 63728.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48284000 -254.401 236.473 102.634 236.473 221.931 -401.305 102.634 -401.305 173.007 GPRESSURE: 48284000 -331.037 -221.085 198.529 118.595 378.933 -269.797 87.1735 -528.203 89.7864 PRESSAVG: 48284000 26.6267 47.0201 4.88706 47.0201 -46.6048 18.6674 4.88706 18.6674 7.19266 GPRESSAVG: 48284000 27.0021 46.2736 3.44322 47.5343 -46.4744 23.1724 5.40535 19.1081 7.28647 TIMING: 48284000 CPU: 63729.3, 0.00899235/step Wall: 63729.3, 0.00899235/step, 4.28635 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48284000 1842.4053 10395.7991 6856.7034 79.0182 -67516.9929 -890.9992 0.0000 0.0000 21792.0218 -27442.0442 307.9541 -49234.0661 -27281.1494 310.2711 46.8455 45.8943 310544.5009 -4.2618 -4.0619 PRESSURE: 48284500 -505.254 -68.238 -229.12 -68.238 -347.953 -534.841 -229.12 -534.841 16.1389 GPRESSURE: 48284500 -277.547 -270.087 -243.063 -177.41 -555.762 -544.691 -110.477 -420.682 97.318 PRESSAVG: 48284500 76.6053 72.5209 40.4619 72.5209 -46.877 30.8253 40.4619 30.8253 -32.6821 GPRESSAVG: 48284500 78.4224 76.0109 40.5438 70.6323 -48.3772 31.0605 39.3617 30.9516 -33.8762 TIMING: 48284500 CPU: 63733.7, 0.00887783/step Wall: 63733.7, 0.00887783/step, 4.23053 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48284500 1885.4268 10265.7159 6879.3811 90.3500 -67713.3635 -678.3434 0.0000 0.0000 21874.8227 -27396.0103 309.1242 -49270.8330 -27223.1532 309.7686 -279.0227 -245.3302 310819.1799 -0.9846 -1.2770 WRITING COORDINATES TO DCD FILE AT STEP 48285000 WRITING COORDINATES TO RESTART FILE AT STEP 48285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48285000 -189.091 -89.9432 264.02 -89.9432 -231.202 -549.407 264.02 -549.407 456.297 GPRESSURE: 48285000 -314.996 -2.13019 230.763 85.3735 -108.684 -423.793 43.3523 -466.642 486.09 PRESSAVG: 48285000 43.5221 68.3472 26.9997 68.3472 -59.6455 14.4994 26.9997 14.4994 -19.5555 GPRESSAVG: 48285000 40.6537 67.7201 29.1628 71.8906 -59.8156 16.0422 27.2777 14.441 -19.6034 TIMING: 48285000 CPU: 63738.2, 0.00897977/step Wall: 63738.2, 0.00897977/step, 4.27786 hours remaining, 3763.257812 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: 48285000 1891.0947 10318.0933 6842.3416 80.1083 -67817.8596 -682.9733 0.0000 0.0000 21888.2029 -27480.9922 309.3132 -49369.1951 -27312.7068 309.0520 12.0013 20.8035 311956.1951 -11.8930 -12.9218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48285000 LDB: ============= START OF LOAD BALANCING ============== 63742.8 LDB: ============== END OF LOAD BALANCING =============== 63742.8 LDB: =============== DONE WITH MIGRATION ================ 63742.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63743.2 LDB: Largest compute 280 load 0.040689 is 13.6% of average load 0.298386 LDB: Average compute 0.011343 is 3.8% of average load 0.298386 LDB: TIME 63743.2 LOAD: AVG 0.298386 MAX 0.328723 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63743.2 LOAD: AVG 0.298386 MAX 0.328723 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63743.2 LOAD: AVG 0.298386 MAX 0.316246 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63743.2 LDB: =============== DONE WITH MIGRATION ================ 63743.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48285500 184.471 19.3926 -290.772 19.3926 428.768 -23.6793 -290.772 -23.6793 203.133 GPRESSURE: 48285500 196.978 -174.326 -212.882 222.685 263.862 -181.703 -446.606 29.9245 357.613 PRESSAVG: 48285500 61.8331 55.8445 -16.8117 55.8445 -73.11 8.72449 -16.8117 8.72449 8.61225 GPRESSAVG: 48285500 61.933 54.6324 -16.01 55.3952 -72.5836 6.14762 -17.3149 8.92969 8.56501 TIMING: 48285500 CPU: 63742.7, 0.00897266/step Wall: 63742.7, 0.00897266/step, 4.27323 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48285500 1825.7869 10256.1702 6835.9780 81.2758 -67594.5220 -789.3965 0.0000 0.0000 21866.2206 -27518.4870 309.0026 -49384.7076 -27346.2199 309.0246 272.1240 272.8176 310116.6720 -0.8882 -0.6952 PRESSURE: 48286000 -409.832 -762.321 19.5156 -762.321 -442.136 -71.8349 19.5156 -71.8349 361.935 GPRESSURE: 48286000 -379.319 -766.969 -187.909 -897.977 -281.053 -44.9862 -74.0631 -206.829 253.811 PRESSAVG: 48286000 20.1802 47.1334 -5.61601 47.1334 3.0844 34.994 -5.61601 34.994 -23.182 GPRESSAVG: 48286000 19.9365 47.2372 -5.49538 48.7119 3.80734 34.1482 -5.09237 36.0334 -22.666 TIMING: 48286000 CPU: 63747.1, 0.00889883/step Wall: 63747.1, 0.00889882/step, 4.23683 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48286000 1905.2987 10417.7755 6865.4345 71.6792 -67739.3521 -818.3374 0.0000 0.0000 22032.4417 -27265.0599 311.3516 -49297.5016 -27097.3206 310.2935 -163.3443 -135.5204 310745.9202 0.0275 0.3593 PRESSURE: 48286500 -477.791 253.119 31.5058 253.119 -371.821 -382.485 31.5058 -382.485 43.8203 GPRESSURE: 48286500 -426.77 212.475 65.8342 179.468 -469.736 -340.241 15.9508 -424.418 150.651 PRESSAVG: 48286500 -0.383495 3.87986 3.87668 3.87986 -64.8426 40.0715 3.87668 40.0715 22.1489 GPRESSAVG: 48286500 0.303949 5.48307 4.79625 3.68901 -65.5239 40.3455 3.31429 39.2206 21.6087 TIMING: 48286500 CPU: 63751.6, 0.00892756/step Wall: 63751.6, 0.00892756/step, 4.24927 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48286500 1877.3485 10302.1132 6872.1567 68.3298 -67998.2979 -641.7840 0.0000 0.0000 22037.6547 -27482.4790 311.4252 -49520.1337 -27302.4547 309.7221 -268.5974 -248.6184 309802.9967 -14.3591 -14.5371 LDB: ============= START OF LOAD BALANCING ============== 63757.1 LDB: ============== END OF LOAD BALANCING =============== 63757.1 LDB: =============== DONE WITH MIGRATION ================ 63757.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63757.5 LDB: Largest compute 109 load 0.040083 is 13.4% of average load 0.299519 LDB: Average compute 0.011378 is 3.8% of average load 0.299519 LDB: TIME 63757.5 LOAD: AVG 0.299519 MAX 0.32317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63757.5 LOAD: AVG 0.299519 MAX 0.32317 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63757.5 LOAD: AVG 0.299519 MAX 0.317049 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63757.5 LDB: =============== DONE WITH MIGRATION ================ 63757.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48287000 -316.916 200.049 5.76473 200.049 50.8826 -37.1712 5.76473 -37.1712 -172.484 GPRESSURE: 48287000 -278.521 139.277 -53.2856 41.585 -29.3198 13.7819 -270.472 -171.696 -10.9693 PRESSAVG: 48287000 55.9533 -2.70967 19.7644 -2.70967 -0.466248 -31.142 19.7644 -31.142 -2.26417 GPRESSAVG: 48287000 53.3502 -1.74278 21.1098 -1.59987 -0.220653 -31.1212 21.4937 -32.217 -2.71972 TIMING: 48287000 CPU: 63756.1, 0.00899496/step Wall: 63756.1, 0.00899496/step, 4.2801 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48287000 1920.9740 10395.1709 6879.4983 87.8624 -67775.7367 -663.7638 0.0000 0.0000 21847.2785 -27308.7164 308.7349 -49155.9949 -27136.9288 309.4205 -146.1722 -106.2701 310614.8986 17.7410 16.8033 PRESSURE: 48287500 235.343 -154.249 135.642 -154.249 344.299 378.728 135.642 378.728 310.56 GPRESSURE: 48287500 183.728 -15.651 75.7512 -72.6357 273.682 344.637 19.2803 318.197 424.042 PRESSAVG: 48287500 61.1105 -10.3457 33.5081 -10.3457 -96.1854 23.9851 33.5081 23.9851 7.38549 GPRESSAVG: 48287500 61.1216 -9.103 33.9172 -10.4957 -95.114 25.5119 32.4729 26.9427 7.88835 TIMING: 48287500 CPU: 63760.6, 0.00898035/step Wall: 63760.6, 0.00898035/step, 4.2719 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48287500 1895.9914 10302.6427 6853.0366 71.4439 -67811.8107 -566.7676 0.0000 0.0000 22055.8080 -27199.6557 311.6818 -49255.4638 -27020.5415 311.2458 296.7341 293.8176 310289.4722 -9.2298 -8.7013 PRESSURE: 48288000 46.4288 -132.463 119.595 -132.463 210.978 291.042 119.595 291.042 467.305 GPRESSURE: 48288000 156.987 -87.5806 176.785 -282.981 191.719 174.204 -85.3036 350.264 390.657 PRESSAVG: 48288000 50.5284 43.7881 16.1632 43.7881 -64.7617 8.60857 16.1632 8.60857 6.05934 GPRESSAVG: 48288000 49.2939 44.5539 14.825 43.2812 -65.4881 8.53157 18.1084 8.96073 5.16301 TIMING: 48288000 CPU: 63765, 0.00884621/step Wall: 63765, 0.00884621/step, 4.20686 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48288000 1849.5721 10442.8481 6822.0513 87.1421 -67496.5805 -715.1579 0.0000 0.0000 21949.5295 -27060.5953 310.1799 -49010.1248 -26896.9707 311.3815 241.5706 246.4543 311367.4475 -2.7247 -3.6771 PRESSURE: 48288500 -75.1793 -387.459 -402.557 -387.459 -24.5795 101.978 -402.557 101.978 -313.566 GPRESSURE: 48288500 -155.763 -219.756 -260.032 -403.864 115.829 -73.0424 -312.228 -19.0503 -250.204 PRESSAVG: 48288500 -22.9209 46.48 -34.8307 46.48 42.1718 6.66219 -34.8307 6.66219 -23.2325 GPRESSAVG: 48288500 -19.1685 44.3642 -34.1636 46.1768 41.9974 5.62592 -33.3646 3.69831 -22.7807 TIMING: 48288500 CPU: 63769.4, 0.00887143/step Wall: 63769.4, 0.00887143/step, 4.21762 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48288500 1866.6770 10262.6788 6838.6328 74.3067 -67616.7283 -672.9998 0.0000 0.0000 22138.1879 -27109.2449 312.8459 -49247.4328 -26937.6228 310.4938 -137.7749 -96.7126 309483.5846 -1.3272 0.0161 LDB: ============= START OF LOAD BALANCING ============== 63771.4 LDB: ============== END OF LOAD BALANCING =============== 63771.4 LDB: =============== DONE WITH MIGRATION ================ 63771.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63771.7 LDB: Largest compute 2549 load 0.039369 is 13.2% of average load 0.299300 LDB: Average compute 0.011364 is 3.8% of average load 0.299300 LDB: TIME 63771.7 LOAD: AVG 0.2993 MAX 0.330914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63771.7 LOAD: AVG 0.2993 MAX 0.330914 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63771.7 LOAD: AVG 0.2993 MAX 0.315583 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63771.7 LDB: =============== DONE WITH MIGRATION ================ 63771.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48289000 518.58 239.551 -201.609 239.551 -57.0241 33.5028 -201.609 33.5028 21.1756 GPRESSURE: 48289000 423.213 115.43 -103.715 196.652 125.542 202.562 -268.866 175.129 15.0604 PRESSAVG: 48289000 -51.5812 33.8836 -41.9673 33.8836 19.8369 43.6725 -41.9673 43.6725 -28.4154 GPRESSAVG: 48289000 -53.0123 32.7642 -42.0226 33.2267 18.2264 43.4835 -41.8447 44.156 -28.9377 TIMING: 48289000 CPU: 63773.9, 0.00890973/step Wall: 63773.9, 0.00890973/step, 4.2346 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48289000 1844.3931 10321.3935 6816.5994 85.5651 -67568.4871 -675.7320 0.0000 0.0000 22070.0148 -27106.2531 311.8825 -49176.2679 -26921.5458 309.9180 160.9105 187.9386 310721.4483 -20.0532 -21.2412 PRESSURE: 48289500 -9.79609 84.9089 -215.302 84.9089 29.0574 -89.9241 -215.302 -89.9241 -179.341 GPRESSURE: 48289500 -17.0259 171.917 -191.303 -20.0561 -38.1889 -197.802 -216.144 -15.4923 -29.2901 PRESSAVG: 48289500 28.0644 8.43875 -11.0573 8.43875 -13.1917 28.1011 -11.0573 28.1011 -16.8042 GPRESSAVG: 48289500 27.9311 10.8475 -11.2789 8.91473 -14.6504 30.1517 -8.07071 27.3614 -16.8146 TIMING: 48289500 CPU: 63778.4, 0.00896601/step Wall: 63778.4, 0.00896601/step, 4.2601 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48289500 1856.6345 10273.3288 6856.4728 88.3109 -67664.1762 -705.6812 0.0000 0.0000 22068.5784 -27226.5320 311.8622 -49295.1104 -27059.7522 311.3543 -53.3600 -28.1683 310734.7213 -0.6438 -1.1780 WRITING COORDINATES TO DCD FILE AT STEP 48290000 WRITING COORDINATES TO RESTART FILE AT STEP 48290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48290000 17.2411 44.7934 -414.003 44.7934 -52.7948 -32.7755 -414.003 -32.7755 349.58 GPRESSURE: 48290000 -8.17933 -52.0586 -473.654 17.8107 61.5574 -233.012 -407.508 29.2679 357.605 PRESSAVG: 48290000 -15.3867 8.28941 -60.5576 8.28941 -9.78289 12.6956 -60.5576 12.6956 25.4151 GPRESSAVG: 48290000 -13.9416 7.31107 -61.8571 8.03101 -9.7136 12.936 -59.966 13.8424 26.3635 TIMING: 48290000 CPU: 63782.8, 0.00892505/step Wall: 63782.8, 0.00892504/step, 4.2394 hours remaining, 3763.257812 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: 48290000 1836.2148 10352.6407 6808.2494 77.6480 -67578.0998 -563.0647 0.0000 0.0000 21838.8252 -27227.5864 308.6155 -49066.4116 -27063.2191 309.5557 104.6753 136.9943 310856.6645 0.0818 0.9028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48290000 LDB: ============= START OF LOAD BALANCING ============== 63785.7 LDB: ============== END OF LOAD BALANCING =============== 63785.7 LDB: =============== DONE WITH MIGRATION ================ 63785.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63786 LDB: Largest compute 2536 load 0.039398 is 13.1% of average load 0.300114 LDB: Average compute 0.011394 is 3.8% of average load 0.300114 LDB: TIME 63786 LOAD: AVG 0.300114 MAX 0.328937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63786 LOAD: AVG 0.300114 MAX 0.328937 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63786 LOAD: AVG 0.300114 MAX 0.318069 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63786 LDB: =============== DONE WITH MIGRATION ================ 63786 Info: useSync: 1 useProxySync: 0 PRESSURE: 48290500 301.885 120.277 528.043 120.277 -460.213 -157.194 528.043 -157.194 32.9666 GPRESSURE: 48290500 222.489 225.456 433.072 101.111 -249.193 -355.4 273.343 -277.36 57.3721 PRESSAVG: 48290500 37.5348 96.4575 -37.6998 96.4575 -48.8916 5.56208 -37.6998 5.56208 -10.9478 GPRESSAVG: 48290500 39.5394 96.4714 -37.0089 95.4292 -48.0273 3.98963 -38.5565 7.66513 -11.4195 TIMING: 48290500 CPU: 63787.3, 0.00894875/step Wall: 63787.3, 0.00894875/step, 4.24942 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48290500 1890.0322 10350.6858 6837.2669 86.8070 -67694.4042 -671.2917 0.0000 0.0000 21856.8704 -27344.0336 308.8705 -49200.9040 -27171.8754 309.6091 -41.7870 10.2227 310715.0493 -7.4349 -6.6358 PRESSURE: 48291000 359.35 -400.06 -104.224 -400.06 -201.29 301.692 -104.224 301.692 462.565 GPRESSURE: 48291000 462.4 -327.511 -128.489 -168.921 -207.826 280.12 -22.0433 178.192 459.56 PRESSAVG: 48291000 26.3077 47.9966 -75.3589 47.9966 -31.1416 64.0648 -75.3589 64.0648 34.629 GPRESSAVG: 48291000 25.3799 49.5651 -74.1875 49.9525 -29.9843 65.1298 -76.9141 64.5086 34.0726 TIMING: 48291000 CPU: 63791.7, 0.00888246/step Wall: 63791.7, 0.00888246/step, 4.2167 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48291000 1857.6642 10277.4505 6801.7948 84.5305 -67575.6736 -658.4042 0.0000 0.0000 21781.9410 -27430.6968 307.8116 -49212.6379 -27262.2911 309.1994 206.8752 238.0444 310843.6241 9.9317 9.8227 PRESSURE: 48291500 358.225 -189.754 321.984 -189.754 241.796 326.185 321.984 326.185 -67.8098 GPRESSURE: 48291500 432.642 -172.541 174.608 -122.824 169.693 197.766 401.805 374.346 -0.263718 PRESSAVG: 48291500 78.4734 38.2145 -38.4581 38.2145 -117.407 83.2862 -38.4581 83.2862 -21.6274 GPRESSAVG: 48291500 78.1719 40.8726 -38.3107 35.8828 -117.316 83.755 -40.3982 86.2975 -22.3062 TIMING: 48291500 CPU: 63796.2, 0.00886517/step Wall: 63796.2, 0.00886517/step, 4.20726 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48291500 1820.4868 10193.4783 6850.7513 78.6100 -67719.3437 -465.8892 0.0000 0.0000 21835.6743 -27406.2322 308.5709 -49241.9065 -27237.4990 309.1974 177.4039 200.6904 311491.5587 -20.1871 -20.4836 LDB: ============= START OF LOAD BALANCING ============== 63799.9 LDB: ============== END OF LOAD BALANCING =============== 63799.9 LDB: =============== DONE WITH MIGRATION ================ 63799.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63800.3 LDB: Largest compute 2539 load 0.040812 is 13.6% of average load 0.300483 LDB: Average compute 0.011371 is 3.8% of average load 0.300483 LDB: TIME 63800.3 LOAD: AVG 0.300483 MAX 0.319392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63800.3 LOAD: AVG 0.300483 MAX 0.319392 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63800.3 LOAD: AVG 0.300483 MAX 0.318367 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63800.3 LDB: =============== DONE WITH MIGRATION ================ 63800.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48292000 281.867 100.592 43.5188 100.592 87.7042 -372.147 43.5188 -372.147 -315.578 GPRESSURE: 48292000 300.979 -8.50215 8.65379 53.1623 103.548 -547.362 -175.884 -309.445 -321.52 PRESSAVG: 48292000 32.4005 -33.0968 -14.2293 -33.0968 -65.0173 7.88787 -14.2293 7.88787 -26.7345 GPRESSAVG: 48292000 32.9464 -34.5458 -12.49 -27.8548 -66.102 6.86489 -15.095 8.63431 -26.7429 TIMING: 48292000 CPU: 63800.6, 0.00886401/step Wall: 63800.6, 0.00886401/step, 4.20548 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48292000 1837.0730 10262.0789 6830.9283 86.3270 -67757.9309 -617.3574 0.0000 0.0000 22075.5782 -27283.3028 311.9611 -49358.8810 -27104.7222 308.5046 17.9979 27.6693 310199.9370 -19.7838 -19.9662 PRESSURE: 48292500 -66.3277 -56.5474 0.866156 -56.5474 -251.616 -71.8523 0.866156 -71.8523 -483.053 GPRESSURE: 48292500 7.63395 -68.4179 -204.925 79.6742 -377.837 -125.192 -151.385 -82.1708 -369.612 PRESSAVG: 48292500 26.8159 12.9279 1.08885 12.9279 -53.6814 6.84708 1.08885 6.84708 -1.09578 GPRESSAVG: 48292500 28.7973 10.9503 -0.227062 14.8231 -54.6217 8.18172 2.21465 5.90909 -1.72349 TIMING: 48292500 CPU: 63805.1, 0.00889766/step Wall: 63805.1, 0.00889766/step, 4.22021 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48292500 1914.4716 10350.9604 6884.0343 80.8013 -67693.0731 -622.8739 0.0000 0.0000 21851.3330 -27234.3463 308.7922 -49085.6793 -27064.8104 310.7904 -266.9989 -246.6048 311510.3212 -9.3204 -9.1826 PRESSURE: 48293000 -171.203 200.831 -237.013 200.831 81.3479 -222.082 -237.013 -222.082 -86.9081 GPRESSURE: 48293000 -133.904 361.648 1.98317 158.974 40.831 21.6558 -326.485 -276.115 -49.1579 PRESSAVG: 48293000 -9.74546 2.18206 -67.6172 2.18206 -55.1014 26.346 -67.6172 26.346 -12.7026 GPRESSAVG: 48293000 -12.2352 1.8772 -66.3615 -0.323065 -54.505 25.8712 -67.3159 28.0814 -11.0435 TIMING: 48293000 CPU: 63809.5, 0.00888931/step Wall: 63809.5, 0.00888931/step, 4.21501 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48293000 1861.9043 10270.6358 6834.3296 81.2952 -67595.3502 -570.4459 0.0000 0.0000 22071.0281 -27046.6031 311.8968 -49117.6312 -26873.4172 310.4211 -58.9212 -47.4103 312432.9038 -25.8498 -25.9279 LDB: ============= START OF LOAD BALANCING ============== 63814.1 LDB: ============== END OF LOAD BALANCING =============== 63814.1 LDB: =============== DONE WITH MIGRATION ================ 63814.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63814.5 LDB: Largest compute 83 load 0.040399 is 13.5% of average load 0.299084 LDB: Average compute 0.011321 is 3.8% of average load 0.299084 LDB: TIME 63814.5 LOAD: AVG 0.299084 MAX 0.324721 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63814.5 LOAD: AVG 0.299084 MAX 0.324721 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63814.5 LOAD: AVG 0.299084 MAX 0.317028 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63814.5 LDB: =============== DONE WITH MIGRATION ================ 63814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48293500 653.506 39.0769 -205.649 39.0769 611.092 32.0123 -205.649 32.0123 90.5113 GPRESSURE: 48293500 610.975 -54.8606 -213.245 -70.0281 574.944 163.563 -199.537 2.54357 269.443 PRESSAVG: 48293500 38.0068 0.943068 29.6075 0.943068 -38.3685 36.5729 29.6075 36.5729 7.59179 GPRESSAVG: 48293500 36.9778 2.60735 30.7107 -1.54242 -38.5771 37.7617 31.6877 36.196 8.64518 TIMING: 48293500 CPU: 63813.9, 0.00887975/step Wall: 63813.9, 0.00887975/step, 4.20925 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48293500 1856.5860 10502.9581 6844.4014 80.9523 -67888.3037 -442.0927 0.0000 0.0000 22039.1440 -27006.3545 311.4463 -49045.4985 -26835.1107 311.3966 451.7030 485.1204 311178.7291 2.4101 2.3486 PRESSURE: 48294000 159.832 109.062 -181.174 109.062 237.831 162.224 -181.174 162.224 -885.479 GPRESSURE: 48294000 282.881 -25.4656 -118.301 314.303 43.5365 101.397 7.55575 40.5349 -715.583 PRESSAVG: 48294000 70.1456 -31.1539 -13.0773 -31.1539 -33.8078 23.4811 -13.0773 23.4811 -27.5729 GPRESSAVG: 48294000 72.6479 -28.7208 -12.3149 -28.3266 -34.8623 22.9624 -12.1573 24.4442 -28.2861 TIMING: 48294000 CPU: 63818.4, 0.00889411/step Wall: 63818.4, 0.00889411/step, 4.21482 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48294000 1828.2340 10589.2305 6900.0130 88.1327 -67710.1685 -612.5421 0.0000 0.0000 21893.0886 -27024.0118 309.3823 -48917.1004 -26846.2318 311.9514 -162.6049 -129.7217 310660.0768 2.9216 3.1665 PRESSURE: 48294500 111.664 -2.62896 -287.707 -2.62896 -32.2641 -422.612 -287.707 -422.612 185.266 GPRESSURE: 48294500 132.107 -62.983 -131.307 -6.49275 83.083 -351.103 -279.073 -136.141 131.08 PRESSAVG: 48294500 60.2174 -15.3428 -36.094 -15.3428 -7.71041 -25.6745 -36.094 -25.6745 -5.24507 GPRESSAVG: 48294500 59.9152 -18.0308 -34.5823 -15.7367 -8.3654 -26.3328 -36.8369 -25.8378 -4.05851 TIMING: 48294500 CPU: 63822.8, 0.00889392/step Wall: 63822.8, 0.00889391/step, 4.21349 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48294500 1930.9779 10427.5806 6857.7105 82.3658 -67622.8309 -597.7821 0.0000 0.0000 21840.7026 -27081.2757 308.6420 -48921.9783 -26912.7231 311.3508 88.2219 115.4233 310697.1938 15.7540 15.8304 LDB: ============= START OF LOAD BALANCING ============== 63828.3 LDB: ============== END OF LOAD BALANCING =============== 63828.3 LDB: =============== DONE WITH MIGRATION ================ 63828.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63828.7 LDB: Largest compute 280 load 0.038915 is 13.0% of average load 0.298400 LDB: Average compute 0.011341 is 3.8% of average load 0.298400 LDB: TIME 63828.7 LOAD: AVG 0.2984 MAX 0.332915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63828.7 LOAD: AVG 0.2984 MAX 0.332915 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63828.7 LOAD: AVG 0.2984 MAX 0.315341 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63828.7 LDB: =============== DONE WITH MIGRATION ================ 63828.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48295000 WRITING COORDINATES TO RESTART FILE AT STEP 48295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48295000 239.217 89.6672 236.237 89.6672 257.649 101.932 236.237 101.932 -30.5834 GPRESSURE: 48295000 279.275 133.366 138.607 217.718 263.472 -53.7857 241.573 -23.9663 -12.6174 PRESSAVG: 48295000 17.6079 -0.721962 -10.6842 -0.721962 -56.7296 24.4453 -10.6842 24.4453 17.7102 GPRESSAVG: 48295000 17.8173 -2.28047 -12.1251 -1.79383 -57.3899 24.4199 -10.6935 23.5836 17.0423 TIMING: 48295000 CPU: 63827.3, 0.00894409/step Wall: 63827.3, 0.00894409/step, 4.23602 hours remaining, 3763.257812 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: 48295000 1841.3375 10361.7937 6849.0660 77.1474 -67864.6779 -529.9702 0.0000 0.0000 22040.1388 -27225.1648 311.4603 -49265.3035 -27052.2330 310.5304 155.4276 176.7099 311008.5350 -7.1371 -7.5101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48295000 PRESSURE: 48295500 -272.125 -202.86 268.848 -202.86 138.018 10.2086 268.848 10.2086 455.585 GPRESSURE: 48295500 -105.739 -74.0332 188.904 -156.452 109.096 117.917 298.939 286.507 348.31 PRESSAVG: 48295500 43.0075 -45.7422 -34.8509 -45.7422 -49.4913 -60.8942 -34.8509 -60.8942 -27.2175 GPRESSAVG: 48295500 43.4441 -45.1891 -36.2896 -44.7544 -48.9888 -60.7675 -36.8366 -61.2439 -26.7989 TIMING: 48295500 CPU: 63831.8, 0.00892443/step Wall: 63831.8, 0.00892443/step, 4.22547 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48295500 1852.0001 10326.1716 6850.1289 90.4169 -67527.2235 -721.6697 0.0000 0.0000 21893.7122 -27236.4635 309.3911 -49130.1757 -27068.1639 310.1083 107.1595 117.2223 310657.5249 -11.2338 -10.7812 PRESSURE: 48296000 -236.729 506.623 85.9258 506.623 -28.0715 131.525 85.9258 131.525 -336.784 GPRESSURE: 48296000 -147.078 491.663 207.656 248.487 -134.895 146.39 -168.04 55.7224 -332.483 PRESSAVG: 48296000 66.1562 -7.40309 -29.9336 -7.40309 -87.608 -22.3745 -29.9336 -22.3745 19.7371 GPRESSAVG: 48296000 67.0548 -7.40976 -29.4682 -7.33578 -87.3374 -21.9379 -29.7259 -20.2576 18.5937 TIMING: 48296000 CPU: 63836.2, 0.00893227/step Wall: 63836.2, 0.00893227/step, 4.22794 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48296000 1881.6512 10254.2052 6902.8426 77.6927 -67433.3177 -954.8760 0.0000 0.0000 21892.7024 -27379.0996 309.3768 -49271.8020 -27198.7761 309.2440 -200.5282 -204.8187 310885.7963 -0.5716 -0.5630 PRESSURE: 48296500 362.263 -126.302 -101.997 -126.302 534.103 115.674 -101.997 115.674 -322.823 GPRESSURE: 48296500 246.219 -149.867 0.599121 12.6729 644.768 150.815 -257.952 141.108 -308.242 PRESSAVG: 48296500 -6.91771 -38.05 -36.0529 -38.05 19.316 23.3017 -36.0529 23.3017 -26.3933 GPRESSAVG: 48296500 -8.22852 -39.9486 -36.8096 -37.1504 21.5365 24.2413 -37.9928 23.2799 -26.9948 TIMING: 48296500 CPU: 63840.7, 0.0089084/step Wall: 63840.7, 0.0089084/step, 4.21541 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48296500 1844.1407 10505.6252 6860.8739 87.9047 -67254.4445 -907.7016 0.0000 0.0000 21911.2238 -26952.3778 309.6386 -48863.6016 -26784.2643 311.0240 191.1808 194.2484 312107.1023 -4.6650 -4.5623 LDB: ============= START OF LOAD BALANCING ============== 63842.6 LDB: ============== END OF LOAD BALANCING =============== 63842.6 LDB: =============== DONE WITH MIGRATION ================ 63842.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63843 LDB: Largest compute 280 load 0.040488 is 13.5% of average load 0.299633 LDB: Average compute 0.011348 is 3.8% of average load 0.299633 LDB: TIME 63843 LOAD: AVG 0.299633 MAX 0.324586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63843 LOAD: AVG 0.299633 MAX 0.324586 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63843 LOAD: AVG 0.299633 MAX 0.317127 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63843 LDB: =============== DONE WITH MIGRATION ================ 63843 Info: useSync: 1 useProxySync: 0 PRESSURE: 48297000 -289.998 -32.7012 548.156 -32.7012 677.006 -404.909 548.156 -404.909 -139.805 GPRESSURE: 48297000 -168.374 -20.1014 513.759 125.623 569.426 -412.576 568.726 -362.85 -28.6383 PRESSAVG: 48297000 16.9727 -16.8079 15.634 -16.8079 -45.3474 -49.6426 15.634 -49.6426 -22.3254 GPRESSAVG: 48297000 18.2622 -16.0511 14.8244 -17.1697 -46.5611 -48.5671 15.8184 -51.8072 -20.5256 TIMING: 48297000 CPU: 63845.2, 0.00897023/step Wall: 63845.2, 0.00897023/step, 4.24342 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48297000 1852.4053 10408.2916 6850.5775 81.3879 -67382.6425 -880.7736 0.0000 0.0000 21998.2581 -27072.4957 310.8685 -49070.7539 -26899.5584 310.7041 82.4011 124.1379 310679.0148 -16.9001 -16.2748 PRESSURE: 48297500 725.723 -34.0995 157.521 -34.0995 192.071 34.7872 157.521 34.7872 -321.68 GPRESSURE: 48297500 688.767 -170.816 15.7276 -133.945 141.173 -97.612 278.658 230.795 -62.4744 PRESSAVG: 48297500 71.7783 -31.8816 4.88622 -31.8816 7.42057 -27.7805 4.88622 -27.7805 -3.07148 GPRESSAVG: 48297500 70.1971 -33.3965 4.36137 -32.4345 9.37397 -28.3992 4.93296 -27.7 -4.64279 TIMING: 48297500 CPU: 63849.6, 0.00890345/step Wall: 63849.6, 0.00890345/step, 4.21059 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48297500 1907.6435 10305.4205 6813.4132 76.8670 -67606.0169 -514.1612 0.0000 0.0000 22004.1796 -27012.6544 310.9522 -49016.8340 -26841.1075 310.8907 198.7044 255.8219 311578.1900 25.3758 24.9761 PRESSURE: 48298000 110.552 -107.474 -208.186 -107.474 98.45 72.1246 -208.186 72.1246 275.855 GPRESSURE: 48298000 34.9602 80.2957 -62.6992 -89.7989 302.068 131.087 -350.835 114.052 204.355 PRESSAVG: 48298000 7.1947 -76.2998 -1.41962 -76.2998 -25.6294 20.2909 -1.41962 20.2909 0.59978 GPRESSAVG: 48298000 6.5307 -72.5289 1.08531 -75.2074 -28.5308 18.8386 -1.80615 21.4855 0.192475 TIMING: 48298000 CPU: 63854.1, 0.00889267/step Wall: 63854.1, 0.00889267/step, 4.20426 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48298000 1905.2576 10329.3204 6810.2271 97.3994 -67610.2948 -609.9136 0.0000 0.0000 22182.1638 -26895.8400 313.4674 -49078.0038 -26730.1798 311.5849 161.6189 180.4611 310977.4172 -5.9450 -7.2692 LDB: ============= START OF LOAD BALANCING ============== 63856.9 LDB: ============== END OF LOAD BALANCING =============== 63856.9 LDB: =============== DONE WITH MIGRATION ================ 63856.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63857.3 LDB: Largest compute 2539 load 0.040794 is 13.6% of average load 0.299666 LDB: Average compute 0.011335 is 3.8% of average load 0.299666 LDB: TIME 63857.3 LOAD: AVG 0.299666 MAX 0.333403 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63857.3 LOAD: AVG 0.299666 MAX 0.333403 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63857.3 LOAD: AVG 0.299666 MAX 0.316624 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63857.3 LDB: =============== DONE WITH MIGRATION ================ 63857.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48298500 -107.341 212.392 -242.683 212.392 716.953 151.832 -242.683 151.832 244.167 GPRESSURE: 48298500 9.73718 154.442 -151.799 224.26 749.048 114.998 -186.667 -108.49 94.2769 PRESSAVG: 48298500 -18.1198 -10.2761 -11.7737 -10.2761 8.77143 -10.793 -11.7737 -10.793 11.3318 GPRESSAVG: 48298500 -18.2668 -12.7443 -10.7648 -8.78652 8.63724 -11.01 -8.71036 -15.0706 12.3671 TIMING: 48298500 CPU: 63858.5, 0.00891483/step Wall: 63858.5, 0.00891483/step, 4.21349 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48298500 1833.8706 10360.9046 6877.1646 80.2783 -67503.7984 -736.5376 0.0000 0.0000 21816.8532 -27271.2645 308.3050 -49088.1178 -27093.7799 310.9884 284.5929 284.3541 310639.4486 0.6611 0.9125 PRESSURE: 48299000 -347.614 127.781 -100.904 127.781 237.038 542.258 -100.904 542.258 -376.402 GPRESSURE: 48299000 -387.22 360.821 -110.453 309.348 408.615 392.202 -100.656 548.731 -369.255 PRESSAVG: 48299000 -5.65644 -39.8803 -3.14319 -39.8803 -19.8092 -6.85526 -3.14319 -6.85526 -2.79496 GPRESSAVG: 48299000 -4.77954 -36.9362 -3.17625 -40.8753 -20.7802 -8.19813 -4.15399 -5.47144 -0.977409 TIMING: 48299000 CPU: 63863, 0.00885896/step Wall: 63863, 0.00885896/step, 4.18586 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48299000 1868.2400 10220.1643 6826.5401 82.5862 -67670.6237 -772.1020 0.0000 0.0000 21934.7517 -27510.4435 309.9711 -49445.1951 -27345.1655 309.2149 -162.3262 -115.9532 310235.0738 -9.4202 -8.8457 PRESSURE: 48299500 17.3289 304.753 196.344 304.753 -335.457 -19.7517 196.344 -19.7517 84.5315 GPRESSURE: 48299500 113.908 407.068 42.5218 121.577 -295.111 179.299 174.512 -218.523 -61.9171 PRESSAVG: 48299500 -24.177 -31.2496 -86.4134 -31.2496 18.2353 -56.5382 -86.4134 -56.5382 -18.4176 GPRESSAVG: 48299500 -26.3486 -33.11 -88.6829 -30.4685 18.7795 -56.1783 -85.2316 -59.7113 -17.2186 TIMING: 48299500 CPU: 63867.4, 0.00890878/step Wall: 63867.4, 0.00890878/step, 4.20816 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48299500 1813.5598 10280.5759 6857.7142 82.2012 -67809.8010 -700.2602 0.0000 0.0000 21965.2882 -27510.7220 310.4026 -49476.0102 -27340.3701 308.8682 -77.8656 -81.0398 310747.4014 -8.1197 -8.2626 LDB: ============= START OF LOAD BALANCING ============== 63871.2 LDB: ============== END OF LOAD BALANCING =============== 63871.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63871.2 LDB: ============= START OF LOAD BALANCING ============== 63871.5 LDB: Largest compute 121 load 0.041456 is 13.8% of average load 0.300032 LDB: Average compute 0.011357 is 3.8% of average load 0.300032 LDB: TIME 63871.5 LOAD: AVG 0.300032 MAX 0.330116 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63871.5 LOAD: AVG 0.300032 MAX 0.330116 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63871.5 LOAD: AVG 0.300032 MAX 0.317607 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63871.5 LDB: =============== DONE WITH MIGRATION ================ 63871.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48300000 WRITING COORDINATES TO RESTART FILE AT STEP 48300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48300000 359.6 55.5231 -143.167 55.5231 69.4284 -352.12 -143.167 -352.12 68.3953 GPRESSURE: 48300000 306.404 54.0071 -69.327 -18.605 200.133 -155.777 -193.654 -194.969 99.778 PRESSAVG: 48300000 -37.4179 -81.1005 -12.7715 -81.1005 -29.9998 -22.2347 -12.7715 -22.2347 -14.008 GPRESSAVG: 48300000 -37.5891 -78.7861 -12.7717 -80.6956 -30.1266 -22.254 -14.2436 -22.3816 -16.0773 TIMING: 48300000 CPU: 63871.9, 0.00899886/step Wall: 63871.9, 0.00899886/step, 4.24946 hours remaining, 3763.257812 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: 48300000 1853.4922 10242.0635 6798.2258 93.9588 -67698.3368 -769.0005 0.0000 0.0000 22035.6716 -27443.9252 311.3972 -49479.5969 -27275.3402 309.1406 165.8078 202.1050 309437.5878 -27.1419 -27.9310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48300000 PRESSURE: 48300500 344.992 244.1 -54.0568 244.1 -13.5124 -309.993 -54.0568 -309.993 415.136 GPRESSURE: 48300500 236.204 271.071 -182.501 311.94 65.3596 -298.158 -19.8705 -250.094 440.248 PRESSAVG: 48300500 15.6764 -74.0489 17.6451 -74.0489 -40.5337 -23.284 17.6451 -23.284 1.47653 GPRESSAVG: 48300500 17.4308 -74.491 15.9552 -72.4882 -41.6353 -26.2067 20.9082 -23.3817 1.79429 TIMING: 48300500 CPU: 63876.4, 0.00896289/step Wall: 63876.4, 0.00896289/step, 4.23123 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48300500 1862.0902 10305.9065 6853.3448 79.8648 -67748.5851 -699.6721 0.0000 0.0000 21760.6996 -27586.3513 307.5114 -49347.0509 -27423.3651 308.8891 248.8719 247.2707 309748.7628 -7.7936 -7.4701 PRESSURE: 48301000 -635.872 -105.795 69.6481 -105.795 -60.899 -60.7426 69.6481 -60.7426 218.45 GPRESSURE: 48301000 -580.265 -79.654 29.2605 -30.9047 -112.567 -4.04581 78.1528 -153.199 239.886 PRESSAVG: 48301000 -21.5912 -66.0375 -59.5459 -66.0375 43.2323 25.6431 -59.5459 25.6431 -32.1168 GPRESSAVG: 48301000 -22.1222 -65.2347 -60.9274 -65.5918 43.5847 25.0331 -59.1333 24.2464 -32.0363 TIMING: 48301000 CPU: 63880.9, 0.00893365/step Wall: 63880.9, 0.00893365/step, 4.21619 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48301000 1811.2024 10274.1647 6801.4162 87.2889 -67712.0833 -613.9702 0.0000 0.0000 21949.7574 -27402.2238 310.1831 -49351.9812 -27226.2103 309.3228 -159.4402 -150.9821 310125.6201 -3.4919 -3.5246 LDB: ============= START OF LOAD BALANCING ============== 63885.5 LDB: ============== END OF LOAD BALANCING =============== 63885.5 LDB: =============== DONE WITH MIGRATION ================ 63885.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63885.9 LDB: Largest compute 87 load 0.037967 is 12.6% of average load 0.300422 LDB: Average compute 0.011392 is 3.8% of average load 0.300422 LDB: TIME 63885.9 LOAD: AVG 0.300422 MAX 0.326437 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63885.9 LOAD: AVG 0.300422 MAX 0.326437 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63885.9 LOAD: AVG 0.300422 MAX 0.318417 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63885.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63885.9 PRESSURE: 48301500 153.204 -78.554 -31.1481 -78.554 -279.273 456.99 -31.1481 456.99 934.868 GPRESSURE: 48301500 180.766 -156.988 -146.407 -141.072 -231.83 351.451 58.8815 507.479 876.153 PRESSAVG: 48301500 60.6895 46.6432 -11.231 46.6432 -34.0747 77.7687 -11.231 77.7687 0.599798 GPRESSAVG: 48301500 61.1374 46.0482 -8.89609 47.2697 -33.8608 78.2106 -12.557 77.8859 -0.114894 TIMING: 48301500 CPU: 63885.4, 0.00896528/step Wall: 63885.4, 0.00896528/step, 4.22987 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48301500 1850.3137 10256.2220 6834.8211 88.4694 -67622.8246 -920.9880 0.0000 0.0000 22016.6189 -27497.3675 311.1280 -49513.9864 -27313.6754 309.3163 269.5996 275.0294 309691.5865 9.0716 9.0539 PRESSURE: 48302000 -399.596 -29.9386 -7.92947 -29.9386 -544.737 299.531 -7.92947 299.531 -153.352 GPRESSURE: 48302000 -482.537 -194.636 -187.504 138.291 -448.032 107.902 -145.208 -20.399 -127.53 PRESSAVG: 48302000 22.3049 -18.2051 -1.93853 -18.2051 33.012 -4.17969 -1.93853 -4.17969 1.22962 GPRESSAVG: 48302000 22.1452 -17.9659 -1.00451 -17.6415 31.7884 -4.03101 -3.72726 -7.06887 1.46624 TIMING: 48302000 CPU: 63889.8, 0.00894592/step Wall: 63889.8, 0.00894592/step, 4.21949 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48302000 1874.0107 10393.2332 6835.6002 85.1266 -68018.2541 -602.3929 0.0000 0.0000 22087.8197 -27344.8566 312.1341 -49432.6763 -27179.2143 309.2574 -365.8948 -352.6998 309384.9635 18.8488 18.4666 PRESSURE: 48302500 152.311 -115.217 389.523 -115.217 -449.79 -127.459 389.523 -127.459 -526.422 GPRESSURE: 48302500 159.453 -152.137 336.689 -175.88 -428.847 1.0957 371.799 28.158 -579.558 PRESSAVG: 48302500 -3.60041 -52.4184 8.11097 -52.4184 43.9463 -18.0113 8.11097 -18.0113 11.4228 GPRESSAVG: 48302500 -5.64149 -51.3647 7.45554 -53.4268 43.3936 -17.1024 8.74228 -17.5887 11.1591 TIMING: 48302500 CPU: 63894.3, 0.00897196/step Wall: 63894.3, 0.00897196/step, 4.23053 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48302500 1884.4136 10445.3316 6863.5007 93.1344 -67665.9306 -780.3896 0.0000 0.0000 21947.6729 -27212.2672 310.1536 -49159.9400 -27037.8718 310.0478 -274.6334 -282.9842 311736.6169 17.2562 16.3038 LDB: ============= START OF LOAD BALANCING ============== 63899.8 LDB: ============== END OF LOAD BALANCING =============== 63899.8 LDB: =============== DONE WITH MIGRATION ================ 63899.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63900.2 LDB: Largest compute 280 load 0.042928 is 14.3% of average load 0.300473 LDB: Average compute 0.011391 is 3.8% of average load 0.300473 LDB: TIME 63900.2 LOAD: AVG 0.300473 MAX 0.323546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63900.2 LOAD: AVG 0.300473 MAX 0.323546 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63900.2 LOAD: AVG 0.300473 MAX 0.3185 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63900.2 LDB: =============== DONE WITH MIGRATION ================ 63900.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48303000 600.052 78.3532 -239.609 78.3532 -492.007 485.024 -239.609 485.024 -124.426 GPRESSURE: 48303000 443.942 156.349 -209.647 -89.7715 -434.472 386.951 -371.625 553.125 2.46702 PRESSAVG: 48303000 49.706 -39.3502 34.6058 -39.3502 -31.5819 -16.0388 34.6058 -16.0388 17.5884 GPRESSAVG: 48303000 49.7254 -38.1578 35.84 -40.5552 -32.9766 -17.4038 32.3545 -16.9211 16.714 TIMING: 48303000 CPU: 63898.8, 0.00894792/step Wall: 63898.8, 0.00894792/step, 4.21795 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48303000 1868.1621 10330.9695 6846.9832 86.1063 -67594.7497 -755.2328 0.0000 0.0000 21917.8134 -27299.9479 309.7317 -49217.7613 -27128.4564 310.3104 -5.4604 3.9792 310748.5092 11.9042 11.1543 PRESSURE: 48303500 165.162 34.7529 -28.016 34.7529 -20.1251 11.8 -28.016 11.8 87.8102 GPRESSURE: 48303500 340.298 136.429 -204.214 235.579 -64.7806 13.6429 171.951 62.0694 44.0141 PRESSAVG: 48303500 -8.35216 -6.95899 -23.8471 -6.95899 -15.8298 -0.402613 -23.8471 -0.402613 4.13967 GPRESSAVG: 48303500 -9.79486 -5.74736 -25.5334 -5.18222 -16.6151 0.375018 -25.8626 0.725744 3.80329 TIMING: 48303500 CPU: 63903.2, 0.00892501/step Wall: 63903.2, 0.00892501/step, 4.20591 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48303500 1830.1638 10469.7598 6857.9837 76.9678 -67693.3830 -677.3647 0.0000 0.0000 22036.5314 -27099.3411 311.4094 -49135.8726 -26920.3969 310.3901 77.6156 106.5104 309817.3027 -6.6808 -7.5355 PRESSURE: 48304000 9.94964 245.743 260.022 245.743 -516.735 -555.057 260.022 -555.057 -201.834 GPRESSURE: 48304000 -95.6838 221.011 145.205 320.161 -437.74 -465.759 125.903 -386.812 -173.58 PRESSAVG: 48304000 90.4002 8.41221 5.73165 8.41221 -93.6385 69.6943 5.73165 69.6943 0.126049 GPRESSAVG: 48304000 87.7733 6.24494 6.09223 5.87958 -93.0622 68.3067 6.60192 71.2138 -0.566081 TIMING: 48304000 CPU: 63907.7, 0.00899488/step Wall: 63907.7, 0.00899489/step, 4.23759 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48304000 1939.3431 10331.9546 6920.3677 71.2903 -67843.0027 -647.5207 0.0000 0.0000 22126.0436 -27101.5241 312.6743 -49227.5676 -26929.6147 309.8150 -236.2063 -235.6679 310581.7925 -1.0374 -1.9517 PRESSURE: 48304500 -51.9357 276.9 -260.406 276.9 -312.425 -426.255 -260.406 -426.255 23.6981 GPRESSURE: 48304500 -8.60113 397.101 92.5733 321.471 -274.474 -307.698 -373.371 -505.584 -35.3914 PRESSAVG: 48304500 61.4226 18.5592 -26.8815 18.5592 -57.8157 -25.1591 -26.8815 -25.1591 36.4303 GPRESSAVG: 48304500 59.7751 21.9717 -25.1915 19.3159 -59.8077 -25.8402 -28.6144 -24.9175 36.9372 TIMING: 48304500 CPU: 63912.2, 0.00888541/step Wall: 63912.2, 0.00888541/step, 4.18478 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48304500 1882.4177 10460.8492 6932.3816 81.0318 -67672.9951 -670.3209 0.0000 0.0000 21902.2382 -27084.3975 309.5116 -48986.6357 -26918.4625 310.5111 -113.5543 -106.1555 311387.1687 13.3457 12.3015 LDB: ============= START OF LOAD BALANCING ============== 63914.1 LDB: ============== END OF LOAD BALANCING =============== 63914.1 LDB: =============== DONE WITH MIGRATION ================ 63914.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63914.5 LDB: Largest compute 280 load 0.040786 is 13.6% of average load 0.299715 LDB: Average compute 0.011343 is 3.8% of average load 0.299715 LDB: TIME 63914.5 LOAD: AVG 0.299715 MAX 0.321836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63914.5 LOAD: AVG 0.299715 MAX 0.321836 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63914.5 LOAD: AVG 0.299715 MAX 0.317643 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63914.5 LDB: =============== DONE WITH MIGRATION ================ 63914.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48305000 WRITING COORDINATES TO RESTART FILE AT STEP 48305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48305000 397.898 108.65 -42.509 108.65 724.137 -135.97 -42.509 -135.97 379.788 GPRESSURE: 48305000 349.998 145.739 -138.979 140.4 845.825 -204.386 78.5006 -240.13 328.666 PRESSAVG: 48305000 47.1044 68.6115 38.4812 68.6115 -75.7126 -116.911 38.4812 -116.911 -14.0074 GPRESSAVG: 48305000 47.9916 63.3885 38.1513 71.3447 -76.8431 -115.935 35.9478 -119.438 -13.4928 TIMING: 48305000 CPU: 63916.7, 0.00894147/step Wall: 63916.7, 0.00894147/step, 4.20994 hours remaining, 3763.257812 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: 48305000 1890.4790 10208.4810 6864.5362 80.8257 -67948.0191 -335.5081 0.0000 0.0000 21939.0806 -27300.1248 310.0322 -49239.2054 -27122.5978 308.9488 500.6078 508.1629 311076.7999 -14.2052 -14.1148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48305000 PRESSURE: 48305500 -453.723 -196.421 -82.4397 -196.421 -280.328 166.33 -82.4397 166.33 458.213 GPRESSURE: 48305500 -417.954 -64.512 -55.0512 -191.64 -270.788 40.9712 -112.405 335.81 497.24 PRESSAVG: 48305500 69.4068 4.24797 -32.9517 4.24797 -28.7375 -57.2491 -32.9517 -57.2491 21.319 GPRESSAVG: 48305500 70.1644 5.06955 -33.6735 4.00595 -27.4391 -57.6712 -34.0704 -58.8731 21.69 TIMING: 48305500 CPU: 63921.1, 0.00894922/step Wall: 63921.1, 0.00894922/step, 4.21235 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48305500 1869.5801 10355.4890 6853.0676 60.1524 -67458.0432 -857.6892 0.0000 0.0000 21978.7633 -27198.6800 310.5930 -49177.4433 -27025.2351 309.3772 -91.9460 -63.8339 311144.2325 20.6628 21.4718 PRESSURE: 48306000 -208.078 -265.213 -45.1284 -265.213 -169.701 -55.3023 -45.1284 -55.3023 -619.317 GPRESSURE: 48306000 -263.008 -83.9617 -20.021 23.8374 -213.306 -19.3275 216.072 -32.8486 -553.651 PRESSAVG: 48306000 -38.2676 15.1668 -18.1804 15.1668 12.0049 -64.5182 -18.1804 -64.5182 -17.6413 GPRESSAVG: 48306000 -39.552 14.7196 -17.1468 13.7746 11.5883 -65.6978 -19.4861 -64.1486 -17.267 TIMING: 48306000 CPU: 63925.6, 0.00899591/step Wall: 63925.6, 0.00899591/step, 4.23308 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48306000 1868.3815 10376.2295 6885.0652 76.8759 -67832.7128 -576.7551 0.0000 0.0000 21977.4893 -27225.4266 310.5750 -49202.9158 -27061.0392 309.3973 -332.3654 -343.3216 311037.2431 -14.6346 -15.0769 LDB: ============= START OF LOAD BALANCING ============== 63928.5 LDB: ============== END OF LOAD BALANCING =============== 63928.5 LDB: =============== DONE WITH MIGRATION ================ 63928.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63928.8 LDB: Largest compute 2532 load 0.039010 is 13.0% of average load 0.300383 LDB: Average compute 0.011395 is 3.8% of average load 0.300383 LDB: TIME 63928.8 LOAD: AVG 0.300383 MAX 0.322147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63928.8 LOAD: AVG 0.300383 MAX 0.322147 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63928.8 LOAD: AVG 0.300383 MAX 0.318024 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63928.8 LDB: =============== DONE WITH MIGRATION ================ 63928.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48306500 560.497 -59.4487 -410.84 -59.4487 183.369 15.8805 -410.84 15.8805 -16.7933 GPRESSURE: 48306500 608.854 -96.9403 -337.894 -160.194 42.355 -173.234 -268.646 105.805 90.766 PRESSAVG: 48306500 43.1468 44.308 -65.2813 44.308 33.8034 -30.7356 -65.2813 -30.7356 -7.18084 GPRESSAVG: 48306500 42.1855 42.5674 -67.0463 44.8654 32.5096 -33.2612 -64.7581 -30.2598 -6.82654 TIMING: 48306500 CPU: 63930.1, 0.00894502/step Wall: 63930.1, 0.00894502/step, 4.20789 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48306500 1858.3249 10306.0484 6873.0059 84.0894 -67870.4479 -717.8291 0.0000 0.0000 21908.2799 -27558.5284 309.5970 -49466.8083 -27394.7145 308.8963 242.3577 247.3251 310550.9230 23.2565 22.6229 PRESSURE: 48307000 -190.253 54.3363 -103.896 54.3363 -77.6969 -272.395 -103.896 -272.395 -376.011 GPRESSURE: 48307000 -124.961 -92.6666 -61.0821 9.72709 -145.796 -299.774 -142.155 -84.4514 -364.701 PRESSAVG: 48307000 -14.0782 53.9206 -11.5695 53.9206 -35.8805 -49.4014 -11.5695 -49.4014 -0.606611 GPRESSAVG: 48307000 -15.4007 54.9631 -11.9867 51.6264 -36.3009 -51.2475 -12.9248 -49.7635 -1.27229 TIMING: 48307000 CPU: 63934.6, 0.00891838/step Wall: 63934.6, 0.00891838/step, 4.19411 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48307000 1876.6320 10484.9417 6964.0249 83.9122 -67889.2436 -611.7114 0.0000 0.0000 21966.3645 -27125.0798 310.4178 -49091.4443 -26963.5527 308.5170 -214.6538 -211.8189 310917.1751 -16.8551 -17.6580 PRESSURE: 48307500 -317.375 285.913 14.5608 285.913 46.0414 240.63 14.5608 240.63 267.77 GPRESSURE: 48307500 -132.098 159.084 -63.9775 265.978 68.4078 168.789 -6.90075 130.922 172.739 PRESSAVG: 48307500 57.1262 5.20496 -61.3152 5.20496 -38.8466 -11.6352 -61.3152 -11.6352 -33.4047 GPRESSAVG: 48307500 57.7284 5.11001 -60.2184 6.1512 -39.3327 -9.31224 -61.0539 -12.1985 -32.2814 TIMING: 48307500 CPU: 63939.1, 0.00898398/step Wall: 63939.1, 0.00898398/step, 4.22372 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48307500 1842.5479 10450.2595 6867.8880 80.4149 -67597.9405 -620.9100 0.0000 0.0000 22125.8286 -26851.9116 312.6713 -48977.7402 -26681.3225 310.9345 -1.1879 36.3499 311688.9959 -5.0417 -4.6285 LDB: ============= START OF LOAD BALANCING ============== 63942.8 LDB: ============== END OF LOAD BALANCING =============== 63942.8 LDB: =============== DONE WITH MIGRATION ================ 63942.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63943.2 LDB: Largest compute 122 load 0.038720 is 12.9% of average load 0.299086 LDB: Average compute 0.011337 is 3.8% of average load 0.299086 LDB: TIME 63943.2 LOAD: AVG 0.299086 MAX 0.332506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63943.2 LOAD: AVG 0.299086 MAX 0.332506 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63943.2 LOAD: AVG 0.299086 MAX 0.316752 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63943.2 LDB: =============== DONE WITH MIGRATION ================ 63943.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48308000 26.3715 -181.532 -145.941 -181.532 -418.388 69.9321 -145.941 69.9321 438.727 GPRESSURE: 48308000 87.8425 -118.832 -236.815 -372.74 -379.977 185.392 -239.924 52.7516 385.826 PRESSAVG: 48308000 14.6998 28.2085 -15.8815 28.2085 -25.649 -44.5695 -15.8815 -44.5695 17.95 GPRESSAVG: 48308000 14.0513 27.0459 -17.6914 29.5442 -27.5679 -48.8653 -13.6343 -43.9601 17.5848 TIMING: 48308000 CPU: 63943.6, 0.00904923/step Wall: 63943.6, 0.00904923/step, 4.25314 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48308000 1845.7418 10298.4648 6898.8996 80.9867 -67733.7074 -688.6830 0.0000 0.0000 22001.5248 -27296.7728 310.9147 -49298.2976 -27120.6228 311.1932 15.5701 31.2307 311822.4087 2.3336 1.3561 PRESSURE: 48308500 -77.5438 212.703 -163.678 212.703 -425.259 251.899 -163.678 251.899 260.824 GPRESSURE: 48308500 -40.089 52.2048 -146.492 242.528 -557.08 417.118 -205.568 59.8292 392.796 PRESSAVG: 48308500 68.6309 -20.9409 20.5275 -20.9409 -32.9884 6.80157 20.5275 6.80157 20.434 GPRESSAVG: 48308500 66.9843 -21.3559 23.2786 -19.3883 -31.8479 8.09385 19.3496 9.75908 20.5824 TIMING: 48308500 CPU: 63948.1, 0.00897327/step Wall: 63948.1, 0.00897327/step, 4.21619 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48308500 1938.6006 10371.2689 6954.7882 87.3739 -67567.6056 -711.3995 0.0000 0.0000 21810.3701 -27116.6035 308.2134 -48926.9736 -26952.6596 310.0286 -80.6594 -68.1246 310550.7567 18.6922 18.5729 PRESSURE: 48309000 121.796 219.86 -166.276 219.86 328.267 -225.808 -166.276 -225.808 81.9924 GPRESSURE: 48309000 -24.1123 285.638 -49.19 147.621 475.772 -268.159 -311.1 -177.445 93.6895 PRESSAVG: 48309000 16.9948 70.8136 -63.9848 70.8136 -10.5263 -3.96162 -63.9848 -3.96162 6.05693 GPRESSAVG: 48309000 18.0831 71.9673 -66.0688 72.7104 -7.98106 -3.0071 -65.1297 -3.24568 3.58432 TIMING: 48309000 CPU: 63952.6, 0.0089848/step Wall: 63952.6, 0.00898481/step, 4.22036 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48309000 1855.6220 10505.6170 6891.4436 79.7837 -67646.2810 -669.2491 0.0000 0.0000 22002.4052 -26980.6586 310.9271 -48983.0639 -26801.2378 310.7357 177.3520 181.7829 312299.2899 4.1751 4.5621 LDB: ============= START OF LOAD BALANCING ============== 63957.2 LDB: ============== END OF LOAD BALANCING =============== 63957.2 LDB: =============== DONE WITH MIGRATION ================ 63957.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63957.5 LDB: Largest compute 2532 load 0.039128 is 13.1% of average load 0.298340 LDB: Average compute 0.011314 is 3.8% of average load 0.298340 LDB: TIME 63957.5 LOAD: AVG 0.29834 MAX 0.324524 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63957.6 LOAD: AVG 0.29834 MAX 0.324524 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63957.6 LOAD: AVG 0.29834 MAX 0.315992 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63957.6 LDB: =============== DONE WITH MIGRATION ================ 63957.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48309500 -174.17 -130.504 553.309 -130.504 -505.338 106.521 553.309 106.521 115.825 GPRESSURE: 48309500 -53.6078 3.9229 582.364 -29.7033 -548.101 -21.9744 386.296 -44.3845 85.3101 PRESSAVG: 48309500 33.5062 -4.64377 -2.5279 -4.64377 -1.90537 5.78774 -2.5279 5.78774 36.9146 GPRESSAVG: 48309500 33.526 -4.63503 -3.88477 -6.1388 -3.4023 6.51881 -1.13876 4.80964 36.3393 TIMING: 48309500 CPU: 63957, 0.0089778/step Wall: 63957, 0.0089778/step, 4.21583 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48309500 1832.4562 10419.2543 6882.5325 81.5424 -67351.5126 -680.5590 0.0000 0.0000 21995.8002 -26820.4861 310.8338 -48816.2862 -26654.1119 312.1630 -187.8943 -172.1330 312683.8440 22.8385 22.1543 WRITING COORDINATES TO DCD FILE AT STEP 48310000 WRITING COORDINATES TO RESTART FILE AT STEP 48310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48310000 -699.001 -45.4869 48.5734 -45.4869 -395.558 -23.217 48.5734 -23.217 -202.489 GPRESSURE: 48310000 -606.202 -58.2848 -82.3764 -119.971 -422.83 -116.077 -28.4068 -135.804 -207.558 PRESSAVG: 48310000 80.7381 -46.1936 26.425 -46.1936 -52.0994 6.43276 26.425 6.43276 2.12175 GPRESSAVG: 48310000 80.5231 -41.9958 25.6675 -47.051 -53.1469 6.25724 25.8336 5.68501 1.81965 TIMING: 48310000 CPU: 63961.5, 0.00888883/step Wall: 63961.5, 0.00888883/step, 4.17281 hours remaining, 3763.257812 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: 48310000 1926.7328 10286.2517 6887.1421 91.1634 -67411.9279 -599.6055 0.0000 0.0000 22074.0514 -26746.1919 311.9396 -48820.2433 -26569.4440 311.5515 -432.3494 -412.1965 313156.5923 10.2535 9.7319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48310000 PRESSURE: 48310500 57.0488 -279.027 -268.392 -279.027 -797.067 382.589 -268.392 382.589 309.04 GPRESSURE: 48310500 134.371 -473.338 -202.975 -269.587 -637.956 242.283 4.02035 332.792 129.902 PRESSAVG: 48310500 64.2275 -42.8151 -17.4602 -42.8151 -40.493 12.0488 -17.4602 12.0488 14.2506 GPRESSAVG: 48310500 64.3466 -44.9551 -16.428 -44.7188 -40.9569 10.5059 -16.9415 15.7077 12.6549 TIMING: 48310500 CPU: 63965.9, 0.00885127/step Wall: 63965.9, 0.00885127/step, 4.15395 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48310500 1877.5990 10435.5172 6863.8613 87.5384 -67369.5048 -860.3900 0.0000 0.0000 21972.7168 -26992.6622 310.5076 -48965.3790 -26822.9339 310.7910 -143.6593 -124.5612 311714.4171 12.6617 12.0148 LDB: ============= START OF LOAD BALANCING ============== 63971.4 LDB: ============== END OF LOAD BALANCING =============== 63971.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63971.4 LDB: ============= START OF LOAD BALANCING ============== 63971.8 LDB: Largest compute 280 load 0.041256 is 13.7% of average load 0.300370 LDB: Average compute 0.011367 is 3.8% of average load 0.300370 LDB: TIME 63971.8 LOAD: AVG 0.30037 MAX 0.324982 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63971.8 LOAD: AVG 0.30037 MAX 0.324982 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63971.8 LOAD: AVG 0.30037 MAX 0.318391 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63971.8 LDB: =============== DONE WITH MIGRATION ================ 63971.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48311000 -355.246 620.495 299.77 620.495 -140.465 0.335453 299.77 0.335453 322.064 GPRESSURE: 48311000 -178.098 487.571 283.168 487.774 -220.792 -70.1025 617.872 26.9326 233.519 PRESSAVG: 48311000 50.8281 29.4236 110.437 29.4236 -68.2503 -15.8656 110.437 -15.8656 22.8494 GPRESSAVG: 48311000 52.0493 28.1687 108.869 29.6373 -68.3456 -14.0371 111.193 -16.2118 25.161 TIMING: 48311000 CPU: 63970.4, 0.00895216/step Wall: 63970.4, 0.00895216/step, 4.20005 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48311000 1901.2466 10439.7917 6859.5245 92.2918 -67703.0249 -651.5851 0.0000 0.0000 22082.1089 -26979.6465 312.0534 -49061.7553 -26804.4007 311.1608 -57.8823 -55.1238 311021.4434 1.8091 2.9549 PRESSURE: 48311500 40.027 -177.955 -70.0293 -177.955 -46.8759 95.6283 -70.0293 95.6283 -304.411 GPRESSURE: 48311500 79.0601 -190.108 -64.1946 -4.67671 -92.3703 71.8938 132.093 143.733 -264.993 PRESSAVG: 48311500 71.333 60.4775 16.2411 60.4775 -69.1738 21.4021 16.2411 21.4021 7.43728 GPRESSAVG: 48311500 73.2053 60.4924 17.7617 61.2899 -67.5857 21.3284 14.696 21.2795 6.27023 TIMING: 48311500 CPU: 63974.8, 0.00890912/step Wall: 63974.8, 0.00890912/step, 4.17862 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48311500 1938.6574 10408.8386 6860.3391 106.6288 -67882.6954 -478.5100 0.0000 0.0000 21999.4956 -27047.2459 310.8860 -49046.7415 -26879.1722 310.6995 -103.7533 -92.7679 311928.2678 3.1989 3.9633 PRESSURE: 48312000 -564.616 464.454 68.4268 464.454 -362.825 -136.688 68.4268 -136.688 -428.268 GPRESSURE: 48312000 -612.712 272.811 179.335 553.405 -246.349 -116.419 103.199 -208.572 -476.853 PRESSAVG: 48312000 30.6931 47.4592 108.473 47.4592 -27.224 14.9931 108.473 14.9931 -12.6463 GPRESSAVG: 48312000 31.5116 45.6228 108.9 45.1482 -27.3917 13.1191 108.19 14.7814 -10.9647 TIMING: 48312000 CPU: 63979.3, 0.00893384/step Wall: 63979.3, 0.00893384/step, 4.18898 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48312000 1874.0970 10416.0979 6816.5959 95.2002 -67810.6351 -591.7972 0.0000 0.0000 21964.7062 -27235.7351 310.3944 -49200.4413 -27063.3638 310.4572 -451.9032 -445.3046 311605.6950 -3.0590 -2.2816 PRESSURE: 48312500 9.60874 88.0756 16.4602 88.0756 -65.5207 -413.531 16.4602 -413.531 -145.225 GPRESSURE: 48312500 -106.032 188.182 -100.628 84.4532 -81.1009 -247.204 231.745 -294.975 -3.49497 PRESSAVG: 48312500 -27.4455 23.0964 21.438 23.0964 25.5313 -8.90967 21.438 -8.90967 -5.56627 GPRESSAVG: 48312500 -27.7926 21.4724 19.6843 19.7539 27.7118 -9.39989 22.1101 -9.32548 -5.42234 TIMING: 48312500 CPU: 63983.8, 0.00890362/step Wall: 63983.8, 0.00890362/step, 4.17357 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48312500 1908.7633 10321.7513 6918.7189 84.1421 -67692.6076 -581.6450 0.0000 0.0000 22007.9961 -27032.8809 311.0061 -49040.8770 -26856.3135 310.8367 -67.0456 -63.5425 312291.6558 -2.4935 -1.8344 LDB: ============= START OF LOAD BALANCING ============== 63985.7 LDB: ============== END OF LOAD BALANCING =============== 63985.7 LDB: =============== DONE WITH MIGRATION ================ 63985.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 63986.1 LDB: Largest compute 280 load 0.039500 is 13.2% of average load 0.298599 LDB: Average compute 0.011325 is 3.8% of average load 0.298599 LDB: TIME 63986.1 LOAD: AVG 0.298599 MAX 0.321572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 63986.1 LOAD: AVG 0.298599 MAX 0.321572 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 63986.1 LOAD: AVG 0.298599 MAX 0.316495 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 63986.1 LDB: =============== DONE WITH MIGRATION ================ 63986.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48313000 -53.8474 296.818 228.698 296.818 -121.774 -240.94 228.698 -240.94 446.492 GPRESSURE: 48313000 55.3966 325.403 284.013 331.736 -102.91 -160.077 40.1206 -104.927 331.785 PRESSAVG: 48313000 2.7246 46.044 36.9825 46.044 -11.9626 6.37334 36.9825 6.37334 4.31262 GPRESSAVG: 48313000 3.7656 45.7467 36.9056 47.2445 -13.2259 6.20932 36.1276 5.39472 2.86254 TIMING: 48313000 CPU: 63988.2, 0.00888289/step Wall: 63988.2, 0.00888289/step, 4.16262 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48313000 1915.5111 10360.8770 6852.6999 78.0826 -67633.5476 -650.9945 0.0000 0.0000 22055.1353 -27022.2362 311.6723 -49077.3715 -26858.0712 311.1891 90.2903 94.7571 311932.1677 -1.6418 -2.1992 PRESSURE: 48313500 -95.3716 86.4629 141.479 86.4629 -17.1129 -183.238 141.479 -183.238 -552.995 GPRESSURE: 48313500 -120.112 -19.7967 92.1648 45.1654 -129.528 -168.989 112.444 -30.569 -387.564 PRESSAVG: 48313500 -64.5716 -44.2293 37.2278 -44.2293 33.6225 20.3686 37.2278 20.3686 -10.3135 GPRESSAVG: 48313500 -65.6146 -41.4875 39.1406 -45.962 35.1075 18.9981 35.3964 19.5849 -11.2106 TIMING: 48313500 CPU: 63992.7, 0.00890172/step Wall: 63992.7, 0.00890171/step, 4.17021 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48313500 1887.0398 10359.6781 6873.5785 77.8847 -67936.0435 -601.4886 0.0000 0.0000 21942.0625 -27397.2885 310.0744 -49339.3511 -27216.8268 310.3194 -221.8263 -212.4015 311344.4424 -13.7542 -13.9059 PRESSURE: 48314000 -499.848 143.546 337.302 143.546 -225.967 228.03 337.302 228.03 -384.394 GPRESSURE: 48314000 -334.797 279.275 147.924 140.689 -279.715 276.936 187.261 410.876 -384.771 PRESSAVG: 48314000 10.5774 13.3011 -43.5399 13.3011 4.87228 22.6706 -43.5399 22.6706 19.6788 GPRESSAVG: 48314000 10.9052 12.6749 -44.7577 14.3978 5.1529 22.6295 -45.2241 22.1507 20.5561 TIMING: 48314000 CPU: 63997.1, 0.00888267/step Wall: 63997.1, 0.00888267/step, 4.16005 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48314000 1837.0162 10348.6592 6848.5088 83.2750 -67578.4516 -681.7928 0.0000 0.0000 21958.2284 -27184.5568 310.3028 -49142.7852 -27013.5313 309.7973 -370.0698 -333.0943 311139.8930 11.7095 12.2047 LDB: ============= START OF LOAD BALANCING ============== 63999.9 LDB: ============== END OF LOAD BALANCING =============== 63999.9 LDB: =============== DONE WITH MIGRATION ================ 63999.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64000.3 LDB: Largest compute 280 load 0.040095 is 13.4% of average load 0.298901 LDB: Average compute 0.011322 is 3.8% of average load 0.298901 LDB: TIME 64000.3 LOAD: AVG 0.298901 MAX 0.320016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64000.3 LOAD: AVG 0.298901 MAX 0.320016 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64000.3 LOAD: AVG 0.298901 MAX 0.316597 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64000.3 LDB: =============== DONE WITH MIGRATION ================ 64000.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48314500 -442.993 -172.445 -26.2784 -172.445 -398.592 365.935 -26.2784 365.935 -41.7921 GPRESSURE: 48314500 -488.398 -154.695 -25.494 -155.065 -475.092 407.676 193.263 389.982 137.518 PRESSAVG: 48314500 -2.79899 -8.56564 28.8015 -8.56564 -15.0293 9.50475 28.8015 9.50475 -10.8454 GPRESSAVG: 48314500 -3.67307 -9.58576 31.4295 -7.87658 -15.6679 8.46722 28.8859 8.82772 -9.43798 TIMING: 48314500 CPU: 64001.6, 0.0089318/step Wall: 64001.6, 0.00893179/step, 4.18182 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48314500 1906.3597 10252.0507 6918.1207 78.3796 -67742.6103 -552.7013 0.0000 0.0000 22003.4425 -27136.9584 310.9418 -49140.4009 -26969.6124 310.3580 -294.4591 -275.3240 311633.5457 -9.5579 -9.5930 WRITING COORDINATES TO DCD FILE AT STEP 48315000 WRITING COORDINATES TO RESTART FILE AT STEP 48315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48315000 364.531 80.5547 -98.7126 80.5547 330.928 142.121 -98.7126 142.121 -140.246 GPRESSURE: 48315000 226.065 0.698911 -214.315 203.393 480.82 327.504 66.2085 -55.6045 -77.3359 PRESSAVG: 48315000 -25.7434 -19.8904 24.3105 -19.8904 54.0973 37.1477 24.3105 37.1477 -4.32735 GPRESSAVG: 48315000 -24.4428 -19.0981 25.4208 -20.9661 53.6904 37.5695 24.0052 36.1483 -4.15014 TIMING: 48315000 CPU: 64006.2, 0.00926065/step Wall: 64006.2, 0.00926065/step, 4.3345 hours remaining, 3763.257812 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: 48315000 1842.1605 10348.5994 6789.9729 81.4132 -67936.2638 -329.9668 0.0000 0.0000 21898.5960 -27305.4886 309.4601 -49204.0845 -27139.7066 309.3251 185.0711 209.8497 310111.4741 8.0089 8.3658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48315000 PRESSURE: 48315500 58.5877 -67.3362 225.053 -67.3362 523.159 -65.7491 225.053 -65.7491 -279.513 GPRESSURE: 48315500 184.845 -1.5345 224.207 144.363 255.897 104.947 340.828 -177.855 -204.4 PRESSAVG: 48315500 -3.95885 -2.47964 -13.2269 -2.47964 -2.29535 38.33 -13.2269 38.33 10.8843 GPRESSAVG: 48315500 -4.91498 0.155666 -12.7858 -1.99542 -3.03474 38.226 -10.1599 39.9628 10.5228 TIMING: 48315500 CPU: 64010.6, 0.00889867/step Wall: 64010.6, 0.00889867/step, 4.16384 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48315500 1862.0219 10373.7273 6791.5368 83.5116 -68012.8490 -445.2994 0.0000 0.0000 21877.2164 -27470.1343 309.1580 -49347.3507 -27289.9111 309.7519 100.7445 78.7809 310624.0421 1.5434 0.8577 LDB: ============= START OF LOAD BALANCING ============== 64014.4 LDB: ============== END OF LOAD BALANCING =============== 64014.4 LDB: =============== DONE WITH MIGRATION ================ 64014.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64014.7 LDB: Largest compute 83 load 0.041099 is 13.8% of average load 0.298889 LDB: Average compute 0.011353 is 3.8% of average load 0.298889 LDB: TIME 64014.7 LOAD: AVG 0.298889 MAX 0.325719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64014.8 LOAD: AVG 0.298889 MAX 0.325719 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64014.8 LOAD: AVG 0.298889 MAX 0.316817 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64014.8 LDB: =============== DONE WITH MIGRATION ================ 64014.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48316000 453.575 27.8609 292.024 27.8609 198.341 -148.171 292.024 -148.171 647.262 GPRESSURE: 48316000 417.092 90.7386 220.892 58.5193 341.953 -90.9087 329.76 -275.212 645.618 PRESSAVG: 48316000 60.2048 -39.9774 -43.0085 -39.9774 -77.261 55.8977 -43.0085 55.8977 18.1084 GPRESSAVG: 48316000 60.7019 -40.1569 -43.5874 -40.6974 -78.3039 55.2677 -44.0138 57.2119 18.9866 TIMING: 48316000 CPU: 64015.1, 0.00893921/step Wall: 64015.1, 0.00893921/step, 4.18156 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48316000 1857.7643 10302.1514 6875.8663 79.1202 -67966.2383 -344.6300 0.0000 0.0000 22041.3422 -27154.6240 311.4773 -49195.9662 -26976.6080 311.0224 433.0593 468.2211 311152.6494 0.3507 0.4615 PRESSURE: 48316500 113.812 -154.082 -71.4742 -154.082 -190.787 -568.177 -71.4742 -568.177 -346.865 GPRESSURE: 48316500 293.163 -102.986 78.0793 -53.9155 -342.621 -610.536 -236.779 -527.133 -289.314 PRESSAVG: 48316500 92.8425 -11.7535 8.50804 -11.7535 -49.7248 13.5265 8.50804 13.5265 9.01091 GPRESSAVG: 48316500 95.2173 -13.0576 10.5706 -12.0601 -50.0269 13.947 9.0137 13.3923 8.76148 TIMING: 48316500 CPU: 64019.6, 0.00893154/step Wall: 64019.6, 0.00893154/step, 4.17674 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48316500 1867.1391 10454.7562 6849.1103 84.1339 -67580.6463 -716.3385 0.0000 0.0000 21940.8115 -27101.0338 310.0567 -49041.8453 -26932.9383 310.7841 -141.2799 -112.9237 311719.3272 17.3762 17.9840 PRESSURE: 48317000 -177.288 -386.163 26.0411 -386.163 -669.604 78.0941 26.0411 78.0941 -498.425 GPRESSURE: 48317000 -273.194 -361.601 20.2246 -374.678 -521.223 282.202 76.2539 -87.1313 -531.821 PRESSAVG: 48317000 7.05519 -34.1374 -26.9736 -34.1374 20.5163 -24.3522 -26.9736 -24.3522 4.11254 GPRESSAVG: 48317000 6.55583 -34.9855 -30.2494 -32.5192 22.571 -22.203 -27.56 -24.6601 4.42588 TIMING: 48317000 CPU: 64024, 0.00886162/step Wall: 64024, 0.00886162/step, 4.14281 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48317000 1960.0820 10389.6437 6848.3073 91.3565 -67722.3033 -575.2082 0.0000 0.0000 21994.0913 -27014.0308 310.8096 -49008.1221 -26836.4485 311.0637 -448.4387 -442.0791 313282.0694 10.5613 11.1842 LDB: ============= START OF LOAD BALANCING ============== 64028.6 LDB: ============== END OF LOAD BALANCING =============== 64028.6 LDB: =============== DONE WITH MIGRATION ================ 64028.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64029 LDB: Largest compute 72 load 0.041457 is 13.9% of average load 0.298488 LDB: Average compute 0.011319 is 3.8% of average load 0.298488 LDB: TIME 64029 LOAD: AVG 0.298488 MAX 0.326729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64029 LOAD: AVG 0.298488 MAX 0.326729 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64029 LOAD: AVG 0.298488 MAX 0.316031 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64029 LDB: =============== DONE WITH MIGRATION ================ 64029 Info: useSync: 1 useProxySync: 0 PRESSURE: 48317500 -192.322 181.558 82.1435 181.558 -199.307 107.13 82.1435 107.13 -546.888 GPRESSURE: 48317500 -166.812 225.34 -97.2484 100.801 -333.787 -0.825494 233.356 22.9183 -383.034 PRESSAVG: 48317500 6.59768 -4.44029 41.421 -4.44029 -48.5519 7.25699 41.421 7.25699 -17.9968 GPRESSAVG: 48317500 4.66844 -5.18446 40.8151 -5.94083 -49.7597 4.31284 40.9221 8.71165 -17.9828 TIMING: 48317500 CPU: 64028.4, 0.00886033/step Wall: 64028.4, 0.00886033/step, 4.14097 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48317500 1851.1830 10288.8237 6927.8867 83.2896 -67659.8050 -565.4422 0.0000 0.0000 21833.3382 -27240.7260 308.5379 -49074.0641 -27059.9822 309.9962 -312.8388 -294.5441 310654.5385 -19.9837 -21.0247 PRESSURE: 48318000 435.741 99.3445 -168.445 99.3445 436.613 9.39883 -168.445 9.39883 -357.357 GPRESSURE: 48318000 538.139 162.936 -132.423 18.2966 382.875 11.2177 -263.749 -99.5929 -315.254 PRESSAVG: 48318000 80.4925 14.4313 45.559 14.4313 -18.5718 20.7358 45.559 20.7358 7.9993 GPRESSAVG: 48318000 80.9293 14.8992 46.3078 13.6078 -18.6691 19.888 46.3457 21.3128 7.55252 TIMING: 48318000 CPU: 64032.9, 0.00882754/step Wall: 64032.9, 0.00882754/step, 4.12442 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48318000 1837.2743 10342.3746 6804.3306 83.6862 -67762.8054 -526.8615 0.0000 0.0000 21937.5292 -27284.4719 310.0103 -49222.0011 -27114.2938 309.4860 171.6658 201.9197 311272.4662 23.3067 23.2709 PRESSURE: 48318500 13.3488 145.066 -127.152 145.066 -288.48 -10.8735 -127.152 -10.8735 52.6945 GPRESSURE: 48318500 -84.1489 90.0798 -72.4248 245.09 -132.849 225.515 -332.685 -186.029 123.439 PRESSAVG: 48318500 17.2635 52.2253 16.8698 52.2253 3.75922 -10.2228 16.8698 -10.2228 4.22158 GPRESSAVG: 48318500 15.1864 50.0067 15.1947 52.5637 3.47137 -8.24371 14.9821 -9.58154 2.86637 TIMING: 48318500 CPU: 64037.3, 0.00888134/step Wall: 64037.3, 0.00888134/step, 4.14833 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48318500 1897.2317 10331.2681 6879.3341 72.9836 -68077.6652 -428.6228 0.0000 0.0000 21898.0811 -27427.3895 309.4528 -49325.4706 -27253.9658 309.0058 -74.1455 -31.1863 310917.5035 8.4148 7.1747 LDB: ============= START OF LOAD BALANCING ============== 64042.8 LDB: ============== END OF LOAD BALANCING =============== 64042.8 LDB: =============== DONE WITH MIGRATION ================ 64042.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64043.2 LDB: Largest compute 2532 load 0.038865 is 13.1% of average load 0.297587 LDB: Average compute 0.011303 is 3.8% of average load 0.297587 LDB: TIME 64043.2 LOAD: AVG 0.297587 MAX 0.320222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64043.2 LOAD: AVG 0.297587 MAX 0.320222 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64043.2 LOAD: AVG 0.297587 MAX 0.314299 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64043.2 LDB: =============== DONE WITH MIGRATION ================ 64043.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48319000 -450.353 -225.721 579.021 -225.721 -179.293 311.306 579.021 311.306 -689.441 GPRESSURE: 48319000 -521.417 -261.257 515.826 -216.975 -129.827 390.831 393.821 246.013 -689.325 PRESSAVG: 48319000 85.9195 -1.44 99.4006 -1.44 -75.8226 27.6633 99.4006 27.6633 12.2711 GPRESSAVG: 48319000 88.1309 -0.116597 99.9799 0.436043 -75.9743 28.0359 99.7601 26.5771 11.3971 TIMING: 48319000 CPU: 64041.8, 0.00892834/step Wall: 64041.8, 0.00892834/step, 4.16904 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48319000 1858.7086 10496.3494 6873.7349 75.5612 -67798.5616 -604.9691 0.0000 0.0000 22017.9208 -27081.2559 311.1464 -49099.1767 -26903.6982 310.0922 -439.6956 -446.8564 312739.7350 7.4560 7.8512 PRESSURE: 48319500 34.6919 75.4584 148.051 75.4584 149.317 196.943 148.051 196.943 20.4922 GPRESSURE: 48319500 165.301 139.231 193.445 150.508 68.8783 78.5098 108.722 -144.166 -56.1791 PRESSAVG: 48319500 44.6438 -8.40497 83.6505 -8.40497 6.07106 37.6247 83.6505 37.6247 3.20447 GPRESSAVG: 48319500 44.2332 -10.1062 84.3431 -7.52308 7.61271 37.5134 81.1133 38.9774 3.68581 TIMING: 48319500 CPU: 64046.3, 0.00898481/step Wall: 64046.3, 0.00898481/step, 4.19416 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48319500 1935.3641 10432.3665 6837.2482 86.7061 -68109.3669 -534.6490 0.0000 0.0000 22106.5652 -27245.7658 312.3990 -49352.3310 -27073.7612 310.7493 68.1671 59.3333 308659.0154 17.9731 18.5106 WRITING COORDINATES TO DCD FILE AT STEP 48320000 WRITING COORDINATES TO RESTART FILE AT STEP 48320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48320000 413.312 -185.687 -209.63 -185.687 -537.354 -194.598 -209.63 -194.598 -221.102 GPRESSURE: 48320000 312.823 -173.191 -278.892 -257.002 -313.926 -548.622 -189.988 -122.302 -358.152 PRESSAVG: 48320000 23.0459 61.8785 81.668 61.8785 -4.43351 93.8908 81.668 93.8908 -10.2195 GPRESSAVG: 48320000 23.2364 62.9859 82.0131 61.7469 -4.75408 93.406 83.0397 93.8672 -12.5119 TIMING: 48320000 CPU: 64050.7, 0.00896232/step Wall: 64050.7, 0.00896232/step, 4.18241 hours remaining, 3763.257812 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: 48320000 1885.2664 10405.9852 6935.0691 90.7344 -67689.5384 -616.1072 0.0000 0.0000 21972.3315 -27016.2591 310.5021 -48988.5906 -26845.9321 310.5881 -115.0479 -119.7517 311889.2416 2.7976 1.9901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48320000 PRESSURE: 48320500 -218.245 77.9779 -59.8795 77.9779 211.984 207.104 -59.8795 207.104 581.312 GPRESSURE: 48320500 -286.262 154.842 107.515 49.5017 361.553 11.7106 -284.594 314.115 508.806 PRESSAVG: 48320500 44.4233 21.6964 49.9471 21.6964 -62.1406 61.0905 49.9471 61.0905 -7.57743 GPRESSAVG: 48320500 43.568 22.1992 51.0899 19.1796 -61.8354 63.1031 47.906 61.2263 -7.17505 TIMING: 48320500 CPU: 64055.1, 0.00883258/step Wall: 64055.1, 0.00883258/step, 4.12065 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48320500 1894.4035 10376.0550 6834.5228 86.0005 -67572.2396 -714.4181 0.0000 0.0000 22057.4517 -27038.2242 311.7050 -49095.6759 -26857.0322 310.9962 191.6836 194.6987 310791.8695 -8.4316 -8.4808 LDB: ============= START OF LOAD BALANCING ============== 64057.1 LDB: ============== END OF LOAD BALANCING =============== 64057.1 LDB: =============== DONE WITH MIGRATION ================ 64057.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64057.5 LDB: Largest compute 280 load 0.040607 is 13.5% of average load 0.299769 LDB: Average compute 0.011371 is 3.8% of average load 0.299769 LDB: TIME 64057.5 LOAD: AVG 0.299769 MAX 0.322115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64057.5 LOAD: AVG 0.299769 MAX 0.322115 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64057.5 LOAD: AVG 0.299769 MAX 0.316299 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64057.5 LDB: =============== DONE WITH MIGRATION ================ 64057.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48321000 -273.081 -97.8564 -272.601 -97.8564 19.6925 -354.781 -272.601 -354.781 290.317 GPRESSURE: 48321000 -153.663 -255.564 -65.1848 100.073 -71.6895 -199.123 -252.09 -55.2356 290.916 PRESSAVG: 48321000 -34.7089 35.4612 -13.4777 35.4612 -6.52212 -7.89075 -13.4777 -7.89075 5.29919 GPRESSAVG: 48321000 -36.5669 32.362 -13.3478 37.2306 -6.89465 -8.29241 -11.1821 -7.07198 7.6645 TIMING: 48321000 CPU: 64059.6, 0.00894522/step Wall: 64059.6, 0.00894522/step, 4.17195 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48321000 1850.4334 10349.1018 6838.5625 87.8501 -67898.5241 -523.4869 0.0000 0.0000 22028.2135 -27267.8496 311.2918 -49296.0632 -27089.8428 310.7910 12.3094 21.8546 312074.5247 -11.9773 -11.9324 PRESSURE: 48321500 -53.9095 71.7549 147.586 71.7549 -344.826 474.535 147.586 474.535 -718.525 GPRESSURE: 48321500 107.112 46.0551 234.244 1.96466 -420.831 252.422 147.794 198.659 -719.24 PRESSAVG: 48321500 40.6503 43.2718 31.1132 43.2718 69.3599 63.3962 31.1132 63.3962 21.5662 GPRESSAVG: 48321500 39.0407 43.1782 30.8259 42.9746 70.5216 63.471 30.5651 62.5085 19.4848 TIMING: 48321500 CPU: 64064.1, 0.00887301/step Wall: 64064.1, 0.00887301/step, 4.13704 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48321500 1848.3596 10557.9525 6855.0662 83.9037 -67573.6878 -820.4477 0.0000 0.0000 21762.7929 -27286.0606 307.5410 -49048.8535 -27112.6963 310.2120 -372.4204 -344.3197 312237.0571 43.8588 43.0157 PRESSURE: 48322000 -36.2605 -31.5997 86.9951 -31.5997 -298.796 -96.5019 86.9951 -96.5019 -314.494 GPRESSURE: 48322000 16.0718 65.9615 -113.507 -48.0849 -308.644 -74.8884 172.166 -227.566 -383.805 PRESSAVG: 48322000 -36.5016 25.1116 -5.76852 25.1116 8.82826 -36.9376 -5.76852 -36.9376 23.4958 GPRESSAVG: 48322000 -32.8395 25.698 -5.69008 26.39 9.57913 -36.2058 -4.7182 -37.9322 23.1614 TIMING: 48322000 CPU: 64068.5, 0.00891735/step Wall: 64068.5, 0.00891735/step, 4.15648 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48322000 1940.7849 10359.5553 6835.0397 85.8424 -67911.5864 -390.3355 0.0000 0.0000 21976.8253 -27103.8744 310.5656 -49080.6997 -26934.1596 310.0964 -216.5167 -225.4592 310865.2030 -1.3925 -0.0330 LDB: ============= START OF LOAD BALANCING ============== 64071.4 LDB: ============== END OF LOAD BALANCING =============== 64071.4 LDB: =============== DONE WITH MIGRATION ================ 64071.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64071.7 LDB: Largest compute 2567 load 0.038465 is 12.8% of average load 0.299742 LDB: Average compute 0.011373 is 3.8% of average load 0.299742 LDB: TIME 64071.7 LOAD: AVG 0.299742 MAX 0.320447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64071.7 LOAD: AVG 0.299742 MAX 0.320447 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64071.7 LOAD: AVG 0.299742 MAX 0.316344 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64071.7 LDB: =============== DONE WITH MIGRATION ================ 64071.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48322500 -192.358 97.449 -18.0527 97.449 -521.179 486.501 -18.0527 486.501 -629.123 GPRESSURE: 48322500 -346.832 77.159 116.05 275.94 -333.38 429.828 138.938 564.266 -578.962 PRESSAVG: 48322500 2.45791 -34.4243 19.8538 -34.4243 -32.2021 37.7881 19.8538 37.7881 -5.17641 GPRESSAVG: 48322500 2.37937 -35.9135 20.6342 -37.3344 -33.2254 37.5409 19.8363 36.5911 -5.81755 TIMING: 48322500 CPU: 64073, 0.00892286/step Wall: 64073, 0.00892286/step, 4.1578 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48322500 1866.6686 10373.0694 6809.5962 74.4857 -67874.7925 -631.9431 0.0000 0.0000 22005.5040 -27377.4118 310.9709 -49382.9158 -27213.9083 310.4291 -447.5536 -419.7247 312089.6208 -11.6402 -12.2212 PRESSURE: 48323000 26.5401 91.1852 -149.978 91.1852 648.597 -188.91 -149.978 -188.91 -64.0835 GPRESSURE: 48323000 155.162 29.2636 -56.556 38.3617 617.548 -81.1281 18.0352 106.948 -68.8655 PRESSAVG: 48323000 42.2455 -0.219821 37.3615 -0.219821 -26.7329 18.8781 37.3615 18.8781 19.8514 GPRESSAVG: 48323000 40.9613 -0.0515897 37.5741 -0.386448 -28.3283 19.2012 37.1864 19.1679 19.3869 TIMING: 48323000 CPU: 64077.4, 0.00887564/step Wall: 64077.4, 0.00887563/step, 4.13457 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48323000 1817.8990 10344.5642 6847.0449 90.2083 -67553.5258 -703.3827 0.0000 0.0000 21953.5773 -27203.6148 310.2371 -49157.1920 -27032.3677 310.3666 203.6846 234.6147 311971.5015 11.7880 10.6733 PRESSURE: 48323500 513.336 -288.229 322.161 -288.229 -156.699 83.7917 322.161 83.7917 431.411 GPRESSURE: 48323500 390.323 -408.677 147.289 -249.183 -30.5449 -69.796 675.476 306.358 398.31 PRESSAVG: 48323500 22.6939 0.410417 35.6831 0.410417 -44.4523 79.3973 35.6831 79.3973 26.5602 GPRESSAVG: 48323500 22.5818 0.25837 34.6173 1.29609 -42.974 79.603 37.162 78.8898 25.993 TIMING: 48323500 CPU: 64081.8, 0.00885354/step Wall: 64081.8, 0.00885354/step, 4.12304 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48323500 1889.4730 10363.5979 6916.7752 85.9004 -67683.0571 -660.9842 0.0000 0.0000 21998.6827 -27089.6121 310.8745 -49088.2947 -26917.3934 310.5621 262.6824 252.6958 311422.7805 1.6006 1.8670 LDB: ============= START OF LOAD BALANCING ============== 64085.5 LDB: ============== END OF LOAD BALANCING =============== 64085.5 LDB: =============== DONE WITH MIGRATION ================ 64085.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64085.9 LDB: Largest compute 280 load 0.041530 is 13.9% of average load 0.299351 LDB: Average compute 0.011359 is 3.8% of average load 0.299351 LDB: TIME 64085.9 LOAD: AVG 0.299351 MAX 0.324794 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64085.9 LOAD: AVG 0.299351 MAX 0.324794 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64085.9 LOAD: AVG 0.299351 MAX 0.316932 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64085.9 LDB: =============== DONE WITH MIGRATION ================ 64085.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48324000 272.557 -81.7295 -92.7268 -81.7295 122.152 171.392 -92.7268 171.392 -373.583 GPRESSURE: 48324000 364.154 -349.198 54.2155 54.3165 161.841 102.238 -33.0849 54.3975 -491.814 PRESSAVG: 48324000 16.6842 -71.5513 44.0055 -71.5513 -37.5109 64.5882 44.0055 64.5882 0.742057 GPRESSAVG: 48324000 17.3727 -68.8163 42.7299 -70.5803 -39.4681 62.8682 46.5207 63.5438 1.02034 TIMING: 48324000 CPU: 64086.3, 0.00885781/step Wall: 64086.3, 0.00885781/step, 4.1238 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48324000 1904.7558 10410.4341 6866.9761 81.9469 -67725.8278 -653.2376 0.0000 0.0000 21991.4095 -27123.5430 310.7717 -49114.9525 -26953.4197 310.8154 7.0421 11.3935 311984.7365 -6.6949 -7.0250 PRESSURE: 48324500 -90.6367 -162.031 -37.7633 -162.031 -39.5419 158.324 -37.7633 158.324 -416.567 GPRESSURE: 48324500 -321.161 -252.449 -112.175 -190.444 -75.7972 118.675 -259.896 51.0053 -199.686 PRESSAVG: 48324500 83.8385 -50.8129 3.80061 -50.8129 -105.98 56.8123 3.80061 56.8123 8.92692 GPRESSAVG: 48324500 83.0923 -50.3899 4.01437 -52.0321 -105.93 56.7176 3.08674 56.9019 7.72344 TIMING: 48324500 CPU: 64090.7, 0.00885744/step Wall: 64090.7, 0.00885744/step, 4.1224 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48324500 1872.8273 10447.3755 6805.9398 84.3000 -67550.6132 -789.5716 0.0000 0.0000 22021.5621 -27108.1801 311.1978 -49129.7422 -26938.5132 311.3228 -182.2484 -198.8813 310439.8225 -4.4049 -5.0382 WRITING COORDINATES TO DCD FILE AT STEP 48325000 WRITING COORDINATES TO RESTART FILE AT STEP 48325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48325000 -128.38 -12.854 41.5887 -12.854 -188.979 -129.285 41.5887 -129.285 277.19 GPRESSURE: 48325000 49.673 52.3288 129.837 -123.2 -230.045 -264.638 33.545 46.6511 255.654 PRESSAVG: 48325000 -5.72003 -49.245 9.49334 -49.245 -74.3935 -14.1118 9.49334 -14.1118 9.14849 GPRESSAVG: 48325000 -5.24521 -50.7467 9.34433 -47.0605 -74.8823 -12.1835 7.63549 -12.9589 9.06064 TIMING: 48325000 CPU: 64095.1, 0.00889875/step Wall: 64095.1, 0.00889875/step, 4.14039 hours remaining, 3763.257812 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: 48325000 1807.7118 10400.2277 6854.2985 87.1138 -67891.3454 -477.6975 0.0000 0.0000 21881.0199 -27338.6712 309.2117 -49219.6911 -27174.7097 309.8172 -13.3896 25.0940 311436.7674 -23.6550 -23.6890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48325000 LDB: ============= START OF LOAD BALANCING ============== 64099.8 LDB: ============== END OF LOAD BALANCING =============== 64099.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64099.8 LDB: ============= START OF LOAD BALANCING ============== 64100.1 LDB: Largest compute 280 load 0.040822 is 13.6% of average load 0.301044 LDB: Average compute 0.011413 is 3.8% of average load 0.301044 LDB: TIME 64100.1 LOAD: AVG 0.301044 MAX 0.324856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64100.1 LOAD: AVG 0.301044 MAX 0.324856 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64100.1 LOAD: AVG 0.301044 MAX 0.318857 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64100.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64100.2 PRESSURE: 48325500 219.82 222.482 108.586 222.482 -164.544 424.892 108.586 424.892 184.815 GPRESSURE: 48325500 73.6853 220.612 266.082 135.765 -21.6369 342.419 40.1177 244.681 242.78 PRESSAVG: 48325500 37.3031 -40.8424 124.285 -40.8424 -20.9462 -16.7819 124.285 -16.7819 8.6813 GPRESSAVG: 48325500 36.1344 -40.2504 123.625 -42.8804 -20.2277 -14.844 124.852 -15.7393 8.30844 TIMING: 48325500 CPU: 64099.6, 0.00897512/step Wall: 64099.6, 0.00897512/step, 4.17468 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48325500 1926.2951 10282.2652 6849.4998 81.8360 -67686.0939 -740.5422 0.0000 0.0000 21768.5542 -27518.1858 307.6224 -49286.7400 -27343.7390 310.2150 80.0305 98.2762 309591.4903 8.3461 8.0717 PRESSURE: 48326000 352.158 85.0524 165.66 85.0524 -193.491 60.6842 165.66 60.6842 -356.764 GPRESSURE: 48326000 261.71 -18.6287 161.456 -23.6647 -62.9099 129.96 205.815 110.425 -388.887 PRESSAVG: 48326000 12.3788 -45.7398 50.8894 -45.7398 -56.974 64.2279 50.8894 64.2279 0.63704 GPRESSAVG: 48326000 14.3622 -44.9681 50.3705 -45.0487 -57.8616 63.6585 49.5128 63.9705 -1.24462 TIMING: 48326000 CPU: 64104.1, 0.0088448/step Wall: 64104.1, 0.0088448/step, 4.11283 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48326000 1895.0693 10283.1200 6889.6401 84.7163 -68031.9935 -572.8834 0.0000 0.0000 22131.4739 -27320.8572 312.7510 -49452.3311 -27148.1716 309.4712 -66.0324 -63.3625 310647.1735 -14.6527 -14.9147 PRESSURE: 48326500 255.347 68.1663 274.336 68.1663 -90.5583 -6.09097 274.336 -6.09097 -103.947 GPRESSURE: 48326500 298.14 193.925 383.14 202.462 -53.6542 -19.7056 163.264 221.748 -142.53 PRESSAVG: 48326500 20.7791 -22.4419 30.2906 -22.4419 -4.0293 -0.972737 30.2906 -0.972737 -16.2051 GPRESSAVG: 48326500 21.6186 -23.2711 31.1234 -19.4562 -5.63658 0.748631 29.6309 -0.231646 -16.0456 TIMING: 48326500 CPU: 64108.5, 0.008845/step Wall: 64108.5, 0.008845/step, 4.1117 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48326500 1852.7458 10277.2891 6886.4733 83.0565 -67916.9659 -565.9399 0.0000 0.0000 21928.1629 -27455.1783 309.8779 -49383.3412 -27275.5469 309.6003 20.2804 33.9851 310552.8710 0.1816 -0.0212 LDB: ============= START OF LOAD BALANCING ============== 64114 LDB: ============== END OF LOAD BALANCING =============== 64114 LDB: =============== DONE WITH MIGRATION ================ 64114 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64114.3 LDB: Largest compute 280 load 0.044003 is 14.7% of average load 0.298554 LDB: Average compute 0.011346 is 3.8% of average load 0.298554 LDB: TIME 64114.3 LOAD: AVG 0.298554 MAX 0.335645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64114.3 LOAD: AVG 0.298554 MAX 0.335645 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64114.3 LOAD: AVG 0.298554 MAX 0.315437 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64114.3 LDB: =============== DONE WITH MIGRATION ================ 64114.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48327000 157.383 -101.499 -118.504 -101.499 -280.182 -507.312 -118.504 -507.312 30.1903 GPRESSURE: 48327000 22.3332 -114.79 -84.3237 -121.811 -47.5917 -628.8 11.6524 -420.332 16.8979 PRESSAVG: 48327000 44.6654 -20.1235 27.5967 -20.1235 -7.987 -13.9921 27.5967 -13.9921 -1.45539 GPRESSAVG: 48327000 44.8076 -18.15 26.6998 -20.7764 -6.10503 -13.2728 27.2708 -15.6138 -4.32821 TIMING: 48327000 CPU: 64112.9, 0.00886943/step Wall: 64112.9, 0.00886943/step, 4.12182 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48327000 1879.3973 10296.4529 6903.6475 76.9650 -67835.8728 -580.2281 0.0000 0.0000 21996.7110 -27262.9272 310.8466 -49259.6382 -27090.9717 309.4459 -30.8696 -2.7869 311883.5177 11.7410 11.4581 PRESSURE: 48327500 364.035 295.964 -106.356 295.964 876.078 -32.8028 -106.356 -32.8028 619.101 GPRESSURE: 48327500 485.646 6.62956 -35.3424 213.525 672.541 -60.7257 -142.504 -28.3777 794.486 PRESSAVG: 48327500 25.6708 -23.0076 -4.05899 -23.0076 -63.2242 1.36962 -4.05899 1.36962 32.3158 GPRESSAVG: 48327500 25.1955 -22.384 -3.69075 -24.1502 -60.8638 2.55292 -4.83667 1.76662 33.1052 TIMING: 48327500 CPU: 64117.3, 0.00878966/step Wall: 64117.3, 0.00878966/step, 4.08353 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48327500 1824.7991 10300.5893 6884.1298 82.6708 -67553.4131 -591.8019 0.0000 0.0000 21919.2247 -27133.8012 309.7516 -49053.0259 -26968.0809 310.0127 619.7381 650.8909 310887.7528 -1.7459 -0.8544 PRESSURE: 48328000 -129.188 -13.4165 279.297 -13.4165 539.784 -46.7463 279.297 -46.7463 -412.425 GPRESSURE: 48328000 -180.79 44.0542 7.57075 -40.327 527.848 -34.3442 325.284 -220.111 -361.37 PRESSAVG: 48328000 -14.21 4.93809 16.2911 4.93809 2.74706 15.4038 16.2911 15.4038 -19.1174 GPRESSAVG: 48328000 -13.8606 3.27685 17.2443 6.6529 5.01863 12.9279 14.08 16.6656 -20.8191 TIMING: 48328000 CPU: 64121.7, 0.00880788/step Wall: 64121.7, 0.00880788/step, 4.09077 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48328000 1841.9488 10301.4708 6860.4050 79.0541 -67795.7990 -620.4294 0.0000 0.0000 21945.4443 -27387.9054 310.1222 -49333.3497 -27217.5076 308.8388 -0.6097 -4.7709 311466.6592 -10.1934 -9.8870 PRESSURE: 48328500 251.752 58.4782 154.783 58.4782 101.849 -307.827 154.783 -307.827 986.011 GPRESSURE: 48328500 331.368 -183.282 74.419 -18.3335 155.101 -2.46777 114.107 -304.499 818.987 PRESSAVG: 48328500 31.7738 -32.6452 67.3195 -32.6452 -9.94893 7.27864 67.3195 7.27864 -3.91929 GPRESSAVG: 48328500 31.3412 -31.5942 66.8354 -31.7897 -8.69894 6.92301 67.3313 6.7521 -3.82102 TIMING: 48328500 CPU: 64126.1, 0.00880068/step Wall: 64126.1, 0.00880068/step, 4.0862 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48328500 1839.0964 10291.7424 6936.4985 76.7036 -67785.2038 -638.8121 0.0000 0.0000 21924.2917 -27355.6831 309.8232 -49279.9749 -27173.8911 309.4808 446.5372 435.1521 310984.4091 5.9685 6.2737 LDB: ============= START OF LOAD BALANCING ============== 64128.1 LDB: ============== END OF LOAD BALANCING =============== 64128.1 LDB: =============== DONE WITH MIGRATION ================ 64128.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64128.4 LDB: Largest compute 280 load 0.041330 is 13.8% of average load 0.299605 LDB: Average compute 0.011342 is 3.8% of average load 0.299605 LDB: TIME 64128.4 LOAD: AVG 0.299605 MAX 0.324232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64128.4 LOAD: AVG 0.299605 MAX 0.324232 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64128.4 LOAD: AVG 0.299605 MAX 0.317276 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64128.4 LDB: =============== DONE WITH MIGRATION ================ 64128.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48329000 -161.24 -448.714 -275.756 -448.714 -45.2403 188.092 -275.756 188.092 106.612 GPRESSURE: 48329000 -161.816 -360.411 -197.176 -326.925 -76.0723 223.939 -179.578 132.506 189.448 PRESSAVG: 48329000 29.192 -52.717 17.4547 -52.717 -24.4678 17.2834 17.4547 17.2834 5.57527 GPRESSAVG: 48329000 29.8382 -53.0003 18.3256 -51.9878 -23.8198 16.0054 18.1358 17.8042 4.73956 TIMING: 48329000 CPU: 64130.5, 0.00883179/step Wall: 64130.5, 0.00883179/step, 4.09942 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48329000 1875.8130 10105.2468 6875.3568 84.0191 -67721.2681 -579.3192 0.0000 0.0000 22014.3326 -27345.8189 311.0957 -49360.1515 -27175.6308 309.7447 -33.2893 -16.1470 309626.2836 3.4332 3.5860 PRESSURE: 48329500 -4.56809 271.909 -89.9212 271.909 -60.7185 13.9311 -89.9212 13.9311 -490.953 GPRESSURE: 48329500 84.8266 266.431 -69.5667 178.535 -110.862 5.64347 -170.877 31.0732 -535.99 PRESSAVG: 48329500 34.4757 10.0039 -24.8742 10.0039 -26.9539 -1.97622 -24.8742 -1.97622 17.6291 GPRESSAVG: 48329500 35.2006 11.6311 -26.5472 11.2286 -25.7313 -1.43414 -26.1458 -0.838693 17.6019 TIMING: 48329500 CPU: 64135, 0.00885207/step Wall: 64135, 0.00885207/step, 4.10761 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48329500 1859.6391 10410.2231 6900.1891 85.1407 -67813.2364 -694.5339 0.0000 0.0000 21904.3588 -27348.2194 309.5416 -49252.5783 -27171.1345 309.1921 -185.4133 -187.3417 310530.4942 8.3836 9.0238 WRITING COORDINATES TO DCD FILE AT STEP 48330000 WRITING COORDINATES TO RESTART FILE AT STEP 48330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48330000 -127.505 203.309 5.91063 203.309 -601.836 455.635 5.91063 455.635 -20.5538 GPRESSURE: 48330000 -175.228 229.67 -58.3775 213.194 -552.012 440.976 61.6122 377.178 90.3688 PRESSAVG: 48330000 30.9718 -4.97748 -31.949 -4.97748 23.9765 53.3986 -31.949 53.3986 18.9098 GPRESSAVG: 48330000 30.5919 -5.10615 -31.7062 -6.01298 24.8972 52.3227 -33.4554 53.1449 20.4974 TIMING: 48330000 CPU: 64139.4, 0.00887893/step Wall: 64139.4, 0.00887893/step, 4.11884 hours remaining, 3763.257812 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: 48330000 1940.8220 10233.0230 6878.9142 88.4452 -67726.0101 -732.1869 0.0000 0.0000 22212.4530 -27104.5397 313.8954 -49316.9926 -26933.2484 310.5260 -249.9651 -212.2904 310302.6962 24.6194 25.3288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48330000 LDB: ============= START OF LOAD BALANCING ============== 64142.2 LDB: ============== END OF LOAD BALANCING =============== 64142.2 LDB: =============== DONE WITH MIGRATION ================ 64142.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64142.6 LDB: Largest compute 280 load 0.041181 is 13.7% of average load 0.300004 LDB: Average compute 0.011358 is 3.8% of average load 0.300004 LDB: TIME 64142.6 LOAD: AVG 0.300004 MAX 0.324095 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64142.6 LOAD: AVG 0.300004 MAX 0.324095 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64142.6 LOAD: AVG 0.300004 MAX 0.317767 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64142.6 LDB: =============== DONE WITH MIGRATION ================ 64142.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48330500 88.982 125.712 121.681 125.712 -106.077 166.598 121.681 166.598 70.8948 GPRESSURE: 48330500 57.3238 41.5117 -9.17027 244.232 -110.051 245.044 137.27 47.5481 131.599 PRESSAVG: 48330500 11.0854 4.81529 48.5679 4.81529 -6.50554 -16.7083 48.5679 -16.7083 -9.08676 GPRESSAVG: 48330500 9.36786 3.41795 48.6675 2.29335 -4.89442 -15.5435 47.8516 -16.3396 -9.9285 TIMING: 48330500 CPU: 64143.8, 0.00885607/step Wall: 64143.8, 0.00885607/step, 4.107 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48330500 1839.4598 10376.7606 6842.5639 90.2436 -67892.7206 -403.9136 0.0000 0.0000 22020.2761 -27127.3301 311.1796 -49147.6062 -26951.7247 310.3973 17.9332 26.2906 311638.8678 -1.5023 -1.8184 PRESSURE: 48331000 -343.25 -53.5293 -34.448 -53.5293 -200.53 344.632 -34.448 344.632 -518.435 GPRESSURE: 48331000 -395.822 -179.365 -40.0617 -50.2556 -85.0751 301.459 -23.0189 248.235 -528.897 PRESSAVG: 48331000 38.8015 -33.7953 -1.04945 -33.7953 -2.27871 -70.0949 -1.04945 -70.0949 9.02965 GPRESSAVG: 48331000 39.2825 -33.4132 -2.36894 -35.513 1.93692 -69.8598 -0.87808 -70.1145 6.61562 TIMING: 48331000 CPU: 64148.3, 0.00887276/step Wall: 64148.3, 0.00887276/step, 4.11351 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48331000 1929.2375 10344.2210 6843.3025 92.9487 -67391.8536 -886.3283 0.0000 0.0000 21951.8431 -27116.6292 310.2126 -49068.4723 -26943.9068 311.0186 -354.0713 -336.5980 311741.8043 15.1841 15.9450 PRESSURE: 48331500 532.31 193.723 -200.785 193.723 74.5299 -105.777 -200.785 -105.777 222.545 GPRESSURE: 48331500 660.928 -25.9898 -188.45 150.848 -7.60403 -91.972 -174.047 -267.147 245.952 PRESSAVG: 48331500 61.287 -18.267 35.2441 -18.267 -12.8832 -3.52193 35.2441 -3.52193 15.6547 GPRESSAVG: 48331500 63.0734 -19.1923 37.3013 -17.5818 -14.2535 -3.04603 34.2636 -4.71587 15.3503 TIMING: 48331500 CPU: 64152.7, 0.00885251/step Wall: 64152.7, 0.00885251/step, 4.10289 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48331500 1904.5068 10535.1086 6891.5845 80.3482 -67325.9521 -858.0447 0.0000 0.0000 22002.2143 -26770.2344 310.9244 -48772.4487 -26606.6919 310.9356 276.4614 299.7589 309949.5455 21.3528 21.3901 LDB: ============= START OF LOAD BALANCING ============== 64156.4 LDB: ============== END OF LOAD BALANCING =============== 64156.4 LDB: =============== DONE WITH MIGRATION ================ 64156.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64156.8 LDB: Largest compute 280 load 0.042570 is 14.2% of average load 0.300468 LDB: Average compute 0.011391 is 3.8% of average load 0.300468 LDB: TIME 64156.8 LOAD: AVG 0.300468 MAX 0.327106 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64156.8 LOAD: AVG 0.300468 MAX 0.327106 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64156.8 LOAD: AVG 0.300468 MAX 0.318432 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64156.8 LDB: =============== DONE WITH MIGRATION ================ 64156.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48332000 -161.526 -37.6553 400.779 -37.6553 343.285 -359.076 400.779 -359.076 13.9902 GPRESSURE: 48332000 -224.76 -22.75 416.11 -160.651 429.325 -257.559 425.104 -298.822 -30.821 PRESSAVG: 48332000 -24.8868 -48.4738 -78.171 -48.4738 13.259 -71.8104 -78.171 -71.8104 11.3633 GPRESSAVG: 48332000 -25.0636 -49.1887 -78.3366 -48.1203 12.4743 -71.7059 -78.0482 -72.1268 12.5234 TIMING: 48332000 CPU: 64157.1, 0.00890244/step Wall: 64157.1, 0.00890244/step, 4.1248 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48332000 1815.1154 10392.5407 6922.9553 88.2902 -67611.9803 -759.2717 0.0000 0.0000 22131.2203 -27021.1301 312.7474 -49152.3504 -26856.7144 311.9081 65.2500 57.9145 310135.9167 -0.0882 -0.0220 PRESSURE: 48332500 -274.125 161.026 -183.169 161.026 -337.049 -163.749 -183.169 -163.749 -309.992 GPRESSURE: 48332500 -203.894 26.8922 3.84046 -1.36532 -384.653 -152.222 -98.1634 -183.508 -240.046 PRESSAVG: 48332500 -55.6039 -8.8646 37.5368 -8.8646 13.2922 -86.9764 37.5368 -86.9764 13.2491 GPRESSAVG: 48332500 -56.9055 -9.84117 36.169 -7.71903 14.1056 -87.3773 38.1795 -86.997 13.5848 TIMING: 48332500 CPU: 64161.6, 0.00884981/step Wall: 64161.6, 0.00884981/step, 4.09918 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48332500 1887.9652 10298.0372 6837.2213 94.9922 -67500.6797 -731.4587 0.0000 0.0000 21986.2831 -27127.6394 310.6993 -49113.9225 -26945.6250 310.4348 -307.0555 -276.1974 311291.3121 -9.6875 -9.7384 PRESSURE: 48333000 -379.035 123.075 -251.742 123.075 5.46386 -161.035 -251.742 -161.035 -160.701 GPRESSURE: 48333000 -260.467 150.966 -218.166 281.531 -57.0833 -154.94 -101.351 26.0872 -112.046 PRESSAVG: 48333000 -19.1064 23.0211 -6.39336 23.0211 -27.3553 -4.34458 -6.39336 -4.34458 0.313856 GPRESSAVG: 48333000 -18.42 24.9836 -6.55644 23.469 -25.2312 -4.61804 -4.06073 -3.42153 -0.150931 TIMING: 48333000 CPU: 64166, 0.00892113/step Wall: 64166, 0.00892113/step, 4.13098 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48333000 1890.4895 10381.5570 6886.5733 75.7744 -67626.3778 -661.5639 0.0000 0.0000 21985.0203 -27068.5272 310.6814 -49053.5475 -26889.5869 311.6423 -178.0907 -143.1989 311057.3303 -15.3826 -14.6007 LDB: ============= START OF LOAD BALANCING ============== 64170.6 LDB: ============== END OF LOAD BALANCING =============== 64170.6 LDB: =============== DONE WITH MIGRATION ================ 64170.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64171 LDB: Largest compute 2539 load 0.041221 is 13.8% of average load 0.299751 LDB: Average compute 0.011362 is 3.8% of average load 0.299751 LDB: TIME 64171 LOAD: AVG 0.299751 MAX 0.320672 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64171 LOAD: AVG 0.299751 MAX 0.320672 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64171 LOAD: AVG 0.299751 MAX 0.31675 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64171 LDB: =============== DONE WITH MIGRATION ================ 64171 Info: useSync: 1 useProxySync: 0 PRESSURE: 48333500 -67.7325 -82.0053 -159.905 -82.0053 -313.284 45.4511 -159.905 45.4511 281.224 GPRESSURE: 48333500 -15.3188 -195.53 -27.0367 -82.5507 -275.956 204.945 -228.744 25.8448 258.977 PRESSAVG: 48333500 18.1819 25.6539 -9.90712 25.6539 31.8898 22.8181 -9.90712 22.8181 -15.9749 GPRESSAVG: 48333500 19.1168 25.4427 -9.30419 25.6955 32.5469 23.0744 -8.16837 21.8331 -16.0102 TIMING: 48333500 CPU: 64170.5, 0.00886293/step Wall: 64170.5, 0.00886293/step, 4.1028 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48333500 1876.7534 10313.8272 6926.6393 79.3749 -67768.1995 -553.8403 0.0000 0.0000 21956.3834 -27169.0615 310.2767 -49125.4449 -26993.8202 310.2679 -33.2642 -10.7658 310721.6425 11.3656 11.8845 PRESSURE: 48334000 -121.372 -174.985 -111.895 -174.985 252.508 -121.061 -111.895 -121.061 335.883 GPRESSURE: 48334000 -138.418 -108.847 -37.5156 -222.69 382.089 -122.241 -268.156 -148.245 218.677 PRESSAVG: 48334000 9.72621 32.8708 33.2741 32.8708 -12.1627 -6.61468 33.2741 -6.61468 34.1715 GPRESSAVG: 48334000 8.39362 34.8548 33.1306 31.4007 -10.4541 -6.15812 30.2878 -7.87041 32.8639 TIMING: 48334000 CPU: 64174.9, 0.0088869/step Wall: 64174.9, 0.0088869/step, 4.11266 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48334000 1839.2641 10425.7970 6888.0974 88.5983 -67546.7697 -554.0471 0.0000 0.0000 21869.8208 -26989.2391 309.0535 -48859.0600 -26818.4117 310.8563 155.6727 154.1163 311940.8708 10.5783 10.2678 PRESSURE: 48334500 784.065 -88.8754 -20.0745 -88.8754 -384.038 -50.8307 -20.0745 -50.8307 265.477 GPRESSURE: 48334500 771.046 -58.8373 108.093 -148.02 -357.503 -251.873 -300.775 -108.162 248.911 PRESSAVG: 48334500 26.0141 18.7867 33.5721 18.7867 -18.2245 -27.9422 33.5721 -27.9422 -1.44499 GPRESSAVG: 48334500 25.2395 18.598 34.6091 18.0989 -17.811 -29.2695 32.5848 -28.0235 -0.878811 TIMING: 48334500 CPU: 64179.3, 0.00887171/step Wall: 64179.3, 0.00887171/step, 4.1044 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48334500 1897.1027 10229.9398 6859.4646 75.8264 -67585.2429 -456.5162 0.0000 0.0000 22163.7739 -26815.6516 313.2075 -48979.4255 -26638.7224 311.3388 221.8345 220.8182 311496.1936 2.1149 2.1832 LDB: ============= START OF LOAD BALANCING ============== 64184.9 LDB: ============== END OF LOAD BALANCING =============== 64184.9 LDB: =============== DONE WITH MIGRATION ================ 64184.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64185.2 LDB: Largest compute 121 load 0.039644 is 13.3% of average load 0.298955 LDB: Average compute 0.011334 is 3.8% of average load 0.298955 LDB: TIME 64185.2 LOAD: AVG 0.298955 MAX 0.327125 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64185.2 LOAD: AVG 0.298955 MAX 0.327125 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64185.2 LOAD: AVG 0.298955 MAX 0.316421 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64185.2 LDB: =============== DONE WITH MIGRATION ================ 64185.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48335000 WRITING COORDINATES TO RESTART FILE AT STEP 48335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48335000 -489.758 72.2795 -133.931 72.2795 -312.944 124.183 -133.931 124.183 30.1665 GPRESSURE: 48335000 -477.746 91.5587 -71.1723 243.805 -242.895 133.904 -301.32 281.476 -26.198 PRESSAVG: 48335000 -21.4951 13.2391 -46.8571 13.2391 55.5101 -12.7636 -46.8571 -12.7636 4.45238 GPRESSAVG: 48335000 -22.1018 12.463 -47.7381 13.408 53.9746 -12.7263 -46.1615 -10.896 5.66997 TIMING: 48335000 CPU: 64183.9, 0.00909579/step Wall: 64183.9, 0.00909579/step, 4.2068 hours remaining, 3763.257812 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: 48335000 1878.4509 10493.5332 6863.0013 86.6832 -67442.7160 -799.9964 0.0000 0.0000 21865.1671 -27055.8766 308.9877 -48921.0437 -26892.8124 311.9193 -257.5119 -248.9464 311220.1435 12.8225 12.5143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48335000 PRESSURE: 48335500 -136.685 0.308992 -34.3693 0.308992 135.234 -276.466 -34.3693 -276.466 158.404 GPRESSURE: 48335500 -137.051 31.5036 -63.7706 297.114 105.51 -311.435 -149.466 -280.487 193.713 PRESSAVG: 48335500 7.45997 -66.1629 -31.3678 -66.1629 49.3111 9.22548 -31.3678 9.22548 -11.2421 GPRESSAVG: 48335500 5.18461 -67.5343 -31.782 -65.5676 49.8322 11.0182 -31.1591 9.07572 -12.5277 TIMING: 48335500 CPU: 64188.3, 0.00886277/step Wall: 64188.3, 0.00886277/step, 4.0978 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48335500 1875.3794 10262.1151 6819.9936 77.3761 -67481.2948 -714.3872 0.0000 0.0000 22145.1845 -27015.6332 312.9448 -49160.8177 -26831.9031 310.6268 52.3175 54.0577 312407.8682 15.1763 14.1630 PRESSURE: 48336000 39.7877 -10.6821 -158.674 -10.6821 608.385 26.8883 -158.674 26.8883 897.118 GPRESSURE: 48336000 167.471 -1.15118 -124.964 -186.781 545.577 -13.3206 -211.729 42.2642 839.595 PRESSAVG: 48336000 -6.17939 -18.9842 -38.338 -18.9842 73.452 -12.5685 -38.338 -12.5685 2.17282 GPRESSAVG: 48336000 -8.06971 -20.6128 -38.9685 -19.1278 73.4591 -16.1905 -35.1125 -9.30494 1.62408 TIMING: 48336000 CPU: 64192.7, 0.00884868/step Wall: 64192.7, 0.00884868/step, 4.09006 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48336000 1873.7878 10376.8169 6842.0147 93.2531 -67594.9684 -721.2956 0.0000 0.0000 21976.3032 -27154.0883 310.5582 -49130.3915 -26981.8819 311.0864 515.0968 517.5476 309956.8089 23.1485 22.3378 PRESSURE: 48336500 204.413 81.6683 -231.601 81.6683 -437.135 -24.6229 -231.601 -24.6229 489.332 GPRESSURE: 48336500 165.283 69.2151 -131.48 163.464 -363.742 59.7984 -199.605 -16.5964 514.019 PRESSAVG: 48336500 63.1504 -35.4642 5.94665 -35.4642 -43.7975 -9.91942 5.94665 -9.91942 10.0921 GPRESSAVG: 48336500 64.2672 -35.9893 5.40149 -32.6619 -42.3585 -6.9884 4.80148 -12.3298 9.85512 TIMING: 48336500 CPU: 64197.2, 0.00883601/step Wall: 64197.2, 0.00883601/step, 4.08297 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48336500 1853.6981 10233.3042 6905.9232 88.3831 -67690.4395 -559.7554 0.0000 0.0000 22004.0919 -27164.7943 310.9509 -49168.8862 -26989.8844 310.4101 85.5363 105.1867 311946.5958 9.8150 10.5879 LDB: ============= START OF LOAD BALANCING ============== 64199.1 LDB: ============== END OF LOAD BALANCING =============== 64199.1 LDB: =============== DONE WITH MIGRATION ================ 64199.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64199.5 LDB: Largest compute 280 load 0.039384 is 13.2% of average load 0.298495 LDB: Average compute 0.011309 is 3.8% of average load 0.298495 LDB: TIME 64199.5 LOAD: AVG 0.298495 MAX 0.321653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64199.5 LOAD: AVG 0.298495 MAX 0.321653 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64199.5 LOAD: AVG 0.298495 MAX 0.316346 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64199.5 LDB: =============== DONE WITH MIGRATION ================ 64199.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48337000 198.883 -28.9548 105.322 -28.9548 192.261 -467.279 105.322 -467.279 -99.4651 GPRESSURE: 48337000 111.145 -79.3567 155.718 -49.2783 305.315 -347.604 -62.4399 -354.288 -68.7469 PRESSAVG: 48337000 10.3451 -45.6516 -20.7644 -45.6516 12.8349 8.46714 -20.7644 8.46714 -34.1914 GPRESSAVG: 48337000 9.1465 -45.7464 -21.0797 -45.7956 12.331 7.60962 -19.7686 8.97731 -34.0985 TIMING: 48337000 CPU: 64201.6, 0.00888193/step Wall: 64201.6, 0.00888193/step, 4.10296 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48337000 1852.9170 10349.3876 6886.0956 83.5209 -67587.1711 -615.0256 0.0000 0.0000 22058.5777 -26971.6979 311.7209 -49030.2756 -26794.0990 311.1688 97.2263 115.9042 311964.4458 -3.6704 -4.2070 PRESSURE: 48337500 -156.537 -231.277 245.79 -231.277 -534.693 669.424 245.79 669.424 -436.054 GPRESSURE: 48337500 -2.73422 -90.8956 147.09 -187.754 -524.327 575.737 213.679 501.093 -506.798 PRESSAVG: 48337500 84.2152 -38.5903 -17.8586 -38.5903 -73.2142 10.4582 -17.8586 10.4582 -12.0814 GPRESSAVG: 48337500 82.2646 -38.0941 -19.1882 -39.6582 -72.5055 9.90561 -16.9981 11.0195 -11.6249 TIMING: 48337500 CPU: 64206, 0.00883274/step Wall: 64206, 0.00883274/step, 4.07901 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48337500 1877.3484 10491.3625 6961.4104 67.5682 -67651.8146 -453.1630 0.0000 0.0000 21849.1293 -26858.1589 308.7611 -48707.2881 -26690.5828 311.8296 -375.7614 -344.6196 311639.5824 -0.3601 -0.6219 PRESSURE: 48338000 99.3558 -481.07 227.531 -481.07 140.581 338.132 227.531 338.132 -81.0369 GPRESSURE: 48338000 309.209 -272.656 366.281 -457.418 -63.7535 181.693 -38.3496 271.085 22.7661 PRESSAVG: 48338000 26.8586 -20.0511 52.0479 -20.0511 18.7346 23.5846 52.0479 23.5846 37.3633 GPRESSAVG: 48338000 27.1126 -19.8064 53.2031 -18.503 18.499 24.8975 51.1594 19.9589 37.4016 TIMING: 48338000 CPU: 64210.5, 0.0088911/step Wall: 64210.5, 0.0088911/step, 4.10473 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48338000 1889.2223 10298.9790 6880.5104 91.1056 -67774.1412 -437.8401 0.0000 0.0000 22197.0753 -26855.0886 313.6781 -49052.1639 -26682.8979 311.9014 52.9668 89.4072 311198.1429 27.6522 27.6711 LDB: ============= START OF LOAD BALANCING ============== 64213.3 LDB: ============== END OF LOAD BALANCING =============== 64213.3 LDB: =============== DONE WITH MIGRATION ================ 64213.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64213.6 LDB: Largest compute 280 load 0.040185 is 13.4% of average load 0.299156 LDB: Average compute 0.011287 is 3.8% of average load 0.299156 LDB: TIME 64213.6 LOAD: AVG 0.299156 MAX 0.324682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64213.6 LOAD: AVG 0.299156 MAX 0.324682 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64213.6 LOAD: AVG 0.299156 MAX 0.315659 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64213.7 LDB: =============== DONE WITH MIGRATION ================ 64213.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48338500 301.754 115.09 149.165 115.09 -519.82 -111.179 149.165 -111.179 225.337 GPRESSURE: 48338500 304.785 224.368 222.884 183.943 -410.747 -32.288 363.904 -135.502 106.993 PRESSAVG: 48338500 47.8503 -27.6147 -27.6417 -27.6147 -39.1733 51.4216 -27.6417 51.4216 13.4611 GPRESSAVG: 48338500 48.0982 -28.6247 -28.9391 -25.5124 -38.7034 50.766 -28.8902 53.8512 14.0982 TIMING: 48338500 CPU: 64214.9, 0.00888214/step Wall: 64214.9, 0.00888214/step, 4.09936 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48338500 1868.4157 10300.7683 6892.8953 76.1227 -67393.7493 -594.7769 0.0000 0.0000 22153.1259 -26697.1983 313.0570 -48850.3242 -26521.5741 311.7153 2.4239 0.3437 312909.1092 7.3794 7.8310 PRESSURE: 48339000 150.161 -36.0232 -147.392 -36.0232 167.098 -49.2793 -147.392 -49.2793 -956.889 GPRESSURE: 48339000 280.273 -50.8198 -76.1935 -101.657 131.681 60.1026 -18.0739 264.753 -1020.34 PRESSAVG: 48339000 94.4762 -5.4784 -81.6416 -5.4784 -4.58662 -31.5454 -81.6416 -31.5454 20.2734 GPRESSAVG: 48339000 96.7096 -2.84751 -81.0795 -5.91244 -4.66622 -30.7082 -81.133 -29.1891 18.8912 TIMING: 48339000 CPU: 64219.3, 0.00885844/step Wall: 64219.3, 0.00885844/step, 4.08719 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48339000 1824.0101 10408.3874 6820.1656 74.3471 -67477.4909 -585.1214 0.0000 0.0000 22002.9261 -26932.7761 310.9345 -48935.7021 -26763.9721 312.1015 -213.2101 -202.7946 311654.9238 36.7210 36.9782 PRESSURE: 48339500 516.129 211.735 188.145 211.735 -201.068 -22.7537 188.145 -22.7537 -461.128 GPRESSURE: 48339500 494.308 128.564 439.254 45.3228 -183.709 -3.63456 175.55 7.05051 -455.499 PRESSAVG: 48339500 63.8661 5.67 22.2372 5.67 -19.2709 -9.69937 22.2372 -9.69937 34.089 GPRESSAVG: 48339500 63.6775 3.18303 21.2559 4.75635 -19.7548 -10.1663 20.5785 -9.88518 33.8339 TIMING: 48339500 CPU: 64223.7, 0.00883074/step Wall: 64223.7, 0.00883074/step, 4.07318 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48339500 1922.7696 10329.2234 6896.1757 89.0607 -67489.4313 -594.2605 0.0000 0.0000 22086.2972 -26760.1651 312.1126 -48846.4624 -26576.5849 311.9551 -48.6891 -48.3000 312481.0327 26.2281 25.9189 LDB: ============= START OF LOAD BALANCING ============== 64227.4 LDB: ============== END OF LOAD BALANCING =============== 64227.4 LDB: =============== DONE WITH MIGRATION ================ 64227.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64227.8 LDB: Largest compute 2549 load 0.040042 is 13.4% of average load 0.299496 LDB: Average compute 0.011326 is 3.8% of average load 0.299496 LDB: TIME 64227.8 LOAD: AVG 0.299496 MAX 0.322015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64227.8 LOAD: AVG 0.299496 MAX 0.322015 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64227.8 LOAD: AVG 0.299496 MAX 0.317072 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64227.8 LDB: =============== DONE WITH MIGRATION ================ 64227.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48340000 WRITING COORDINATES TO RESTART FILE AT STEP 48340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48340000 -573.268 -35.8681 305.316 -35.8681 -118.585 445.067 305.316 445.067 -600.815 GPRESSURE: 48340000 -382.59 -65.2302 223.115 -269.966 -192.816 630.125 251.653 601.804 -674.302 PRESSAVG: 48340000 56.4494 9.85525 -5.19607 9.85525 -108.595 -38.0196 -5.19607 -38.0196 -16.5513 GPRESSAVG: 48340000 56.4785 9.23195 -6.73677 9.94723 -110.277 -36.9836 -5.32636 -38.2892 -15.2226 TIMING: 48340000 CPU: 64228.3, 0.00910116/step Wall: 64228.3, 0.00910116/step, 4.19665 hours remaining, 3763.257812 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: 48340000 1934.7783 10310.2650 6828.2171 82.1280 -67635.6458 -527.8193 0.0000 0.0000 21933.7399 -27074.3369 309.9568 -49008.0768 -26905.4843 311.1013 -430.8892 -416.5692 312892.7851 -22.8989 -23.0070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48340000 PRESSURE: 48340500 -50.3605 -4.04024 40.6957 -4.04024 -606.789 -32.9175 40.6957 -32.9175 -182.694 GPRESSURE: 48340500 -159.59 -137.964 -50.0964 2.19974 -472.162 -119.993 -148.158 -265.394 -201.153 PRESSAVG: 48340500 84.5635 16.4536 -33.6274 16.4536 -139.291 -11.9395 -33.6274 -11.9395 5.59533 GPRESSAVG: 48340500 84.467 17.6091 -34.9536 16.8413 -138.263 -12.2636 -34.6619 -13.6458 3.23473 TIMING: 48340500 CPU: 64232.7, 0.00879022/step Wall: 64232.7, 0.00879022/step, 4.05205 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48340500 1898.3719 10392.4957 6913.8991 74.4615 -67578.9490 -613.1365 0.0000 0.0000 21920.4915 -26992.3656 309.7695 -48912.8572 -26822.7897 310.4451 -279.9477 -277.6350 312527.7036 -16.3775 -16.8538 PRESSURE: 48341000 -95.9458 -177.33 21.3187 -177.33 -96.7849 289.347 21.3187 289.347 -190.319 GPRESSURE: 48341000 -270.155 -188.548 -91.6559 -162.13 -49.8244 411.156 132.241 347.001 -24.9992 PRESSAVG: 48341000 155.302 -88.1531 -16.0097 -88.1531 -127.435 -15.0252 -16.0097 -15.0252 -19.6434 GPRESSAVG: 48341000 153.908 -87.9647 -16.6201 -88.0557 -129.101 -13.8613 -16.1321 -15.7038 -18.3303 TIMING: 48341000 CPU: 64237.1, 0.00880231/step Wall: 64237.1, 0.00880231/step, 4.0564 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48341000 1936.0756 10281.0991 6866.4024 86.6190 -67400.7483 -727.4858 0.0000 0.0000 21999.7677 -26958.2703 310.8898 -48958.0379 -26778.0852 310.5410 -127.6833 -114.9927 311979.4759 2.7412 2.1589 LDB: ============= START OF LOAD BALANCING ============== 64241.7 LDB: ============== END OF LOAD BALANCING =============== 64241.7 LDB: =============== DONE WITH MIGRATION ================ 64241.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64242.1 LDB: Largest compute 122 load 0.039538 is 13.1% of average load 0.301053 LDB: Average compute 0.011357 is 3.8% of average load 0.301053 LDB: TIME 64242.1 LOAD: AVG 0.301053 MAX 0.326581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64242.1 LOAD: AVG 0.301053 MAX 0.326581 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64242.1 LOAD: AVG 0.301053 MAX 0.318099 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64242.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64242.1 PRESSURE: 48341500 123.557 45.7128 264.791 45.7128 549.195 432.231 264.791 432.231 665.969 GPRESSURE: 48341500 212.668 65.057 126.697 169.579 533.205 460.106 156.995 410.463 585.357 PRESSAVG: 48341500 59.3899 -13.029 -81.3505 -13.029 2.83732 15.3262 -81.3505 15.3262 -34.0824 GPRESSAVG: 48341500 60.3346 -11.6079 -81.2269 -13.0788 1.84304 16.4117 -82.3673 16.2511 -32.165 TIMING: 48341500 CPU: 64241.6, 0.00892751/step Wall: 64241.6, 0.00892751/step, 4.11285 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48341500 1892.5940 10392.8149 6892.9224 81.5457 -67621.5219 -728.1208 0.0000 0.0000 22042.3366 -27047.4291 311.4914 -49089.7657 -26868.5276 311.6920 446.2406 443.7433 310599.0083 9.3816 10.0042 PRESSURE: 48342000 -338.16 4.21785 231.112 4.21785 -121.974 -159.874 231.112 -159.874 160.595 GPRESSURE: 48342000 -432.104 118.668 276.259 19.774 9.16884 -251.648 226.298 -20.4548 208.708 PRESSAVG: 48342000 68.276 4.72873 25.6352 4.72873 -32.4047 15.1325 25.6352 15.1325 -19.0383 GPRESSAVG: 48342000 68.4986 4.8389 26.7203 2.73953 -32.0094 13.6786 25.357 13.5531 -19.7235 TIMING: 48342000 CPU: 64246, 0.00880113/step Wall: 64246, 0.00880113/step, 4.05341 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48342000 1876.6975 10279.5862 6837.7666 80.8816 -67685.9493 -640.0885 0.0000 0.0000 21945.8726 -27305.2334 310.1282 -49251.1060 -27129.1659 310.3631 -99.8462 -71.4091 312237.3353 5.6110 5.5886 PRESSURE: 48342500 184.008 -39.6197 -32.6657 -39.6197 67.3554 26.2809 -32.6657 26.2809 -148.376 GPRESSURE: 48342500 173.725 -151.384 -83.9208 -40.5012 47.6606 98.4673 -52.9749 -131.241 -57.5514 PRESSAVG: 48342500 43.0391 -47.5311 -8.19146 -47.5311 -34.962 37.9862 -8.19145 37.9862 -35.6541 GPRESSAVG: 48342500 44.7858 -46.6356 -7.95324 -47.9057 -34.51 36.5242 -9.48687 37.0569 -35.7394 TIMING: 48342500 CPU: 64250.4, 0.00882955/step Wall: 64250.4, 0.00882955/step, 4.06527 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48342500 1870.7059 10500.5468 6916.7750 82.9810 -67810.7116 -628.0442 0.0000 0.0000 21952.4477 -27115.2994 310.2211 -49067.7471 -26941.4099 310.1575 34.3290 54.6115 310434.3472 -9.1923 -8.4879 LDB: ============= START OF LOAD BALANCING ============== 64255.8 LDB: ============== END OF LOAD BALANCING =============== 64255.8 LDB: =============== DONE WITH MIGRATION ================ 64255.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64256.2 LDB: Largest compute 120 load 0.039004 is 13.0% of average load 0.299435 LDB: Average compute 0.011359 is 3.8% of average load 0.299435 LDB: TIME 64256.2 LOAD: AVG 0.299435 MAX 0.321897 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64256.2 LOAD: AVG 0.299435 MAX 0.321897 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64256.2 LOAD: AVG 0.299435 MAX 0.317278 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64256.2 LDB: =============== DONE WITH MIGRATION ================ 64256.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48343000 -452.384 -288.871 -222.666 -288.871 -586.496 245.751 -222.666 245.751 -418.109 GPRESSURE: 48343000 -311.476 -150.113 -290.111 -243.365 -645.717 139.514 -320.978 306.301 -426.586 PRESSAVG: 48343000 -9.54341 44.3022 32.7727 44.3022 25.2376 27.8449 32.7727 27.8449 -16.4475 GPRESSAVG: 48343000 -8.68989 43.5252 33.1683 46.5149 27.2956 27.7555 32.8844 28.828 -15.0204 TIMING: 48343000 CPU: 64254.8, 0.00880243/step Wall: 64254.8, 0.00880243/step, 4.05156 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48343000 1850.4894 10371.6640 6901.6776 86.8696 -67802.2552 -572.0571 0.0000 0.0000 22037.0071 -27126.6047 311.4161 -49163.6117 -26948.6500 310.6811 -485.6630 -461.2599 312070.1023 -0.2511 1.1951 PRESSURE: 48343500 73.961 26.8642 -298.186 26.8642 469.311 266.212 -298.186 266.212 38.3095 GPRESSURE: 48343500 1.1594 67.2921 -244.727 104.631 566.634 83.8219 -314.521 169.781 152.007 PRESSAVG: 48343500 -67.7533 -28.8728 2.8772 -28.8728 1.87001 -9.96242 2.8772 -9.96242 15.5115 GPRESSAVG: 48343500 -68.5357 -27.8575 3.76197 -29.7835 3.86492 -10.2251 2.51713 -8.99425 15.8745 TIMING: 48343500 CPU: 64259.2, 0.00880726/step Wall: 64259.2, 0.00880726/step, 4.05256 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48343500 1861.4159 10387.3446 6868.9282 98.1016 -67671.5020 -575.8483 0.0000 0.0000 21749.2947 -27282.2652 307.3503 -49031.5599 -27118.8087 310.4027 193.8604 239.9335 311233.2796 -16.7906 -16.2654 PRESSURE: 48344000 -121.563 118.64 28.6918 118.64 553.724 -64.6209 28.6918 -64.6209 -633.43 GPRESSURE: 48344000 -109.489 -132.576 -2.31011 52.9197 567.829 -154.902 -145.521 -168.714 -643.558 PRESSAVG: 48344000 -6.55003 -11.0505 -46.8451 -11.0505 -8.86479 20.535 -46.8451 20.535 30.3952 GPRESSAVG: 48344000 -5.08458 -13.7109 -46.171 -11.0404 -9.71623 22.0621 -45.8158 22.5314 29.6877 TIMING: 48344000 CPU: 64263.6, 0.00885561/step Wall: 64263.6, 0.00885561/step, 4.07358 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48344000 1879.5468 10331.9761 6879.4886 84.1034 -67857.2621 -676.3510 0.0000 0.0000 22033.5920 -27324.9062 311.3678 -49358.4982 -27163.1847 310.5841 -67.0898 -61.7394 311231.0059 4.9935 4.9623 PRESSURE: 48344500 -35.7928 121.548 423.14 121.548 -305.924 32.1342 423.14 32.1342 -569.767 GPRESSURE: 48344500 -54.5723 117.06 335.078 52.7987 -153.643 117.495 278.676 -151.596 -697.499 PRESSAVG: 48344500 -1.52761 -23.8389 -15.0197 -23.8389 20.9266 -61.3316 -15.0197 -61.3316 52.3594 GPRESSAVG: 48344500 -1.28853 -22.421 -14.5281 -25.8795 20.2399 -62.4243 -15.2632 -61.8456 50.778 TIMING: 48344500 CPU: 64268, 0.00884879/step Wall: 64268, 0.00884879/step, 4.06921 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48344500 1906.6130 10360.6363 6890.8620 74.1169 -67967.9286 -563.7357 0.0000 0.0000 21961.4047 -27338.0315 310.3477 -49299.4362 -27161.6471 309.7743 -303.8277 -301.9049 311305.0782 23.9195 23.2431 LDB: ============= START OF LOAD BALANCING ============== 64270 LDB: ============== END OF LOAD BALANCING =============== 64270 LDB: =============== DONE WITH MIGRATION ================ 64270 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64270.3 LDB: Largest compute 280 load 0.040173 is 13.4% of average load 0.300495 LDB: Average compute 0.011360 is 3.8% of average load 0.300495 LDB: TIME 64270.3 LOAD: AVG 0.300495 MAX 0.325248 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64270.3 LOAD: AVG 0.300495 MAX 0.325248 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64270.3 LOAD: AVG 0.300495 MAX 0.317415 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64270.3 LDB: =============== DONE WITH MIGRATION ================ 64270.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48345000 WRITING COORDINATES TO RESTART FILE AT STEP 48345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48345000 -493.083 -439.066 -77.8968 -439.066 -333.266 -216.264 -77.8968 -216.264 241.935 GPRESSURE: 48345000 -541.606 -347.036 -168.101 -269.988 -339.113 -69.7801 186.051 -106.471 316.828 PRESSAVG: 48345000 -25.4939 17.1125 15.4968 17.1125 3.35237 -0.766618 15.4968 -0.766618 -42.596 GPRESSAVG: 48345000 -27.3068 17.7011 14.1794 16.0954 3.64766 -0.745428 15.767 0.423634 -42.96 TIMING: 48345000 CPU: 64272.5, 0.00888006/step Wall: 64272.5, 0.00888006/step, 4.08236 hours remaining, 3763.257812 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: 48345000 1945.8756 10385.1062 6903.3672 89.9951 -67805.5970 -709.2023 0.0000 0.0000 22106.2470 -27084.2082 312.3945 -49190.4552 -26919.5530 310.7389 -194.8044 -187.9637 311769.6885 -21.5792 -22.2064 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48345000 PRESSURE: 48345500 -1141.21 235.664 119.38 235.664 -281.049 4.98021 119.38 4.98021 228.367 GPRESSURE: 48345500 -996.871 306.772 220.672 86.7412 -362.584 66.9675 253.792 103.642 281.958 PRESSAVG: 48345500 -7.26198 0.607928 49.7936 0.607928 -53.4113 40.9983 49.7936 40.9983 20.6983 GPRESSAVG: 48345500 -6.42744 -1.47291 52.6339 0.365517 -55.1388 39.8039 48.9659 43.2568 21.3477 TIMING: 48345500 CPU: 64276.9, 0.00882408/step Wall: 64276.9, 0.00882408/step, 4.0554 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48345500 1880.2024 10412.3545 6898.4344 85.7989 -67865.5469 -626.2126 0.0000 0.0000 22034.2533 -27180.7159 311.3772 -49214.9693 -27004.3606 311.0210 -397.9657 -359.1653 311755.7900 -13.3250 -13.4062 PRESSURE: 48346000 -202.179 -11.8151 338.564 -11.8151 12.0483 327.134 338.564 327.134 -180.419 GPRESSURE: 48346000 -114.99 -48.9514 306.58 -144.591 72.4803 238.298 604.404 194.211 -208.792 PRESSAVG: 48346000 42.4011 9.01617 19.9847 9.01617 44.5335 5.63864 19.9847 5.63864 -25.4184 GPRESSAVG: 48346000 42.5006 10.9778 18.9103 9.72599 45.4051 4.5753 21.4114 7.04785 -26.0117 TIMING: 48346000 CPU: 64281.3, 0.00885939/step Wall: 64281.3, 0.00885939/step, 4.0704 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48346000 1903.5163 10461.1125 6846.2604 81.3276 -67768.3749 -645.4064 0.0000 0.0000 21915.2202 -27206.3442 309.6950 -49121.5644 -27034.8688 310.4139 -123.5168 -83.7674 312181.0642 20.5054 20.6313 LDB: ============= START OF LOAD BALANCING ============== 64284.1 LDB: ============== END OF LOAD BALANCING =============== 64284.1 LDB: =============== DONE WITH MIGRATION ================ 64284.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64284.5 LDB: Largest compute 121 load 0.041497 is 13.8% of average load 0.300003 LDB: Average compute 0.011313 is 3.8% of average load 0.300003 LDB: TIME 64284.5 LOAD: AVG 0.300003 MAX 0.324413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64284.5 LOAD: AVG 0.300003 MAX 0.324413 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64284.5 LOAD: AVG 0.300003 MAX 0.317768 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64284.5 LDB: =============== DONE WITH MIGRATION ================ 64284.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48346500 164.058 -32.9698 222.823 -32.9698 -270.748 378.435 222.823 378.435 -653.932 GPRESSURE: 48346500 124.705 -190.654 131.687 144.439 -275.539 388.55 510.982 353.414 -615.22 PRESSAVG: 48346500 87.2265 19.6247 71.7572 19.6247 -1.11044 -61.0112 71.7572 -61.0112 -12.6999 GPRESSAVG: 48346500 87.0561 19.2172 70.3637 19.8356 -1.16556 -62.9325 71.0494 -63.3438 -12.4135 TIMING: 48346500 CPU: 64285.7, 0.00887288/step Wall: 64285.7, 0.00887287/step, 4.07536 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48346500 1885.9664 10366.7305 6844.1570 88.7519 -67593.4879 -650.7198 0.0000 0.0000 22043.5784 -27015.0236 311.5089 -49058.6020 -26844.3835 310.1504 -253.5406 -255.3515 311646.1168 24.4720 24.4923 PRESSURE: 48347000 -214.221 -32.254 87.7516 -32.254 178.367 40.5265 87.7516 40.5265 155.039 GPRESSURE: 48347000 -200.082 -123.808 172.101 -130.266 123.286 -40.2849 102.734 93.0077 198.496 PRESSAVG: 48347000 17.0315 18.7292 27.0843 18.7292 -50.6106 -9.64272 27.0843 -9.64272 16.6032 GPRESSAVG: 48347000 18.7049 18.0651 27.2418 18.4568 -52.0122 -8.88296 22.3997 -8.59157 16.8038 TIMING: 48347000 CPU: 64290.2, 0.00885781/step Wall: 64290.2, 0.00885781/step, 4.06721 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48347000 1848.1293 10424.6034 6906.1014 86.3851 -67450.4502 -654.1966 0.0000 0.0000 22022.6019 -26816.8255 311.2125 -48839.4275 -26650.7028 311.9570 39.7284 40.5669 311606.4295 -5.6586 -5.5012 PRESSURE: 48347500 -44.1877 233.143 358.025 233.143 -174.801 151.11 358.025 151.11 507.227 GPRESSURE: 48347500 70.6656 66.7152 209.281 316.011 -263.331 83.8642 195.656 24.7988 573.694 PRESSAVG: 48347500 78.4205 -20.113 53.9261 -20.113 -69.942 34.667 53.9261 34.667 -2.27751 GPRESSAVG: 48347500 79.1966 -19.941 54.012 -19.1027 -70.3776 34.158 55.6968 33.8258 -3.84352 TIMING: 48347500 CPU: 64294.6, 0.00884427/step Wall: 64294.6, 0.00884427/step, 4.05976 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48347500 1848.6748 10370.3078 6896.5077 92.8463 -67680.1642 -585.9603 0.0000 0.0000 22140.3464 -26917.4416 312.8764 -49057.7880 -26748.1409 311.9908 96.0793 127.0098 311552.3401 2.0670 1.6585 LDB: ============= START OF LOAD BALANCING ============== 64298.3 LDB: ============== END OF LOAD BALANCING =============== 64298.3 LDB: =============== DONE WITH MIGRATION ================ 64298.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64298.7 LDB: Largest compute 2549 load 0.039976 is 13.4% of average load 0.299117 LDB: Average compute 0.011352 is 3.8% of average load 0.299117 LDB: TIME 64298.7 LOAD: AVG 0.299117 MAX 0.333559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64298.7 LOAD: AVG 0.299117 MAX 0.333559 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64298.7 LOAD: AVG 0.299117 MAX 0.316304 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64298.7 LDB: =============== DONE WITH MIGRATION ================ 64298.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48348000 -61.5149 87.2941 -149.832 87.2941 -477.035 15.5818 -149.832 15.5818 -333.71 GPRESSURE: 48348000 -25.2341 116.366 -17.2211 47.4135 -402.658 252.922 -302.936 76.134 -420.175 PRESSAVG: 48348000 45.4666 13.1786 4.125 13.1786 -74.4167 40.4601 4.125 40.4601 -7.89518 GPRESSAVG: 48348000 44.4527 14.2 2.78139 12.5102 -73.0411 38.2331 3.97261 42.1403 -8.52567 TIMING: 48348000 CPU: 64299, 0.00888746/step Wall: 64299, 0.00888747/step, 4.07836 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48348000 1854.2901 10445.2376 6889.8487 74.6209 -67733.4177 -606.7460 0.0000 0.0000 21949.3683 -27126.7981 310.1776 -49076.1665 -26960.0779 310.0381 -290.7530 -282.6890 312268.4823 -12.2817 -12.3713 PRESSURE: 48348500 20.3763 229.385 -202.466 229.385 -328.672 -68.5913 -202.466 -68.5913 13.3468 GPRESSURE: 48348500 10.8313 147.735 -128.79 28.4095 -263.746 -28.4815 -360.68 -89.1655 96.245 PRESSAVG: 48348500 33.6262 29.5954 15.13 29.5954 16.2421 38.2496 15.13 38.2496 -29.5145 GPRESSAVG: 48348500 33.815 29.8509 17.2465 29.0591 15.6006 39.5974 14.1245 36.8765 -30.4848 TIMING: 48348500 CPU: 64303.5, 0.00892431/step Wall: 64303.5, 0.00892431/step, 4.09403 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48348500 1850.4042 10318.1364 6863.5446 75.8071 -67482.5981 -716.9276 0.0000 0.0000 21884.1950 -27207.4384 309.2566 -49091.6334 -27040.4883 309.8387 -98.3163 -52.2231 310436.1342 6.7846 6.3103 PRESSURE: 48349000 -470.444 -42.5151 311.224 -42.5151 409.748 -590.604 311.224 -590.604 544.388 GPRESSURE: 48349000 -289.852 51.1721 271.128 136.58 340.974 -428.946 494.582 -402.586 534.878 PRESSAVG: 48349000 -8.64902 1.98616 -14.7635 1.98616 -45.9319 -1.36693 -14.7635 -1.36693 -1.05571 GPRESSAVG: 48349000 -6.98749 2.85027 -12.2337 1.54813 -47.4204 -1.61672 -13.5983 -1.15071 -1.62674 TIMING: 48349000 CPU: 64307.9, 0.00887944/step Wall: 64307.9, 0.00887944/step, 4.07221 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48349000 1901.5131 10248.0696 6872.2729 91.0063 -67832.5154 -474.0384 0.0000 0.0000 22058.3206 -27135.3713 311.7173 -49193.6919 -26970.2567 309.2932 161.2309 195.3333 311352.7454 -18.5455 -18.6782 LDB: ============= START OF LOAD BALANCING ============== 64312.5 LDB: ============== END OF LOAD BALANCING =============== 64312.5 LDB: =============== DONE WITH MIGRATION ================ 64312.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64312.9 LDB: Largest compute 2549 load 0.042981 is 14.4% of average load 0.298278 LDB: Average compute 0.011279 is 3.8% of average load 0.298278 LDB: TIME 64312.9 LOAD: AVG 0.298278 MAX 0.325814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64312.9 LOAD: AVG 0.298278 MAX 0.325814 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64312.9 LOAD: AVG 0.298278 MAX 0.316067 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64312.9 LDB: =============== DONE WITH MIGRATION ================ 64312.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48349500 563.794 146.988 -102.397 146.988 183.124 -55.5628 -102.397 -55.5628 568.894 GPRESSURE: 48349500 352.147 303.441 -165.224 318.409 431.963 -4.38967 -228.609 -282.221 549.084 PRESSAVG: 48349500 -44.1422 69.4693 3.93842 69.4693 1.77072 50.5613 3.93842 50.5613 -12.7565 GPRESSAVG: 48349500 -44.7304 67.1359 5.48792 69.0666 2.17055 49.8672 3.54524 50.216 -14.3081 TIMING: 48349500 CPU: 64312.4, 0.0088588/step Wall: 64312.4, 0.0088588/step, 4.06151 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48349500 1809.0235 10226.9928 6813.8067 77.5923 -67836.6971 -393.1126 0.0000 0.0000 21889.6920 -27412.7025 309.3343 -49302.3944 -27243.2702 309.4288 438.6042 444.3981 311626.0495 -18.3760 -18.9560 WRITING COORDINATES TO DCD FILE AT STEP 48350000 WRITING COORDINATES TO RESTART FILE AT STEP 48350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48350000 -80.912 -231.029 -56.4351 -231.029 -116.819 93.413 -56.4351 93.413 518.004 GPRESSURE: 48350000 -123.125 -120.48 -36.9048 -272.81 -51.3474 50.8905 -259.467 49.7302 556.428 PRESSAVG: 48350000 -24.8123 80.633 -15.8676 80.633 26.3802 -30.6101 -15.8676 -30.6101 3.62376 GPRESSAVG: 48350000 -24.7446 81.3765 -17.8482 78.2574 27.229 -30.5064 -16.2604 -30.6893 2.56229 TIMING: 48350000 CPU: 64316.8, 0.00886871/step Wall: 64316.8, 0.00886871/step, 4.06483 hours remaining, 3763.257812 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: 48350000 1856.9026 10253.7379 6788.6446 78.1887 -67765.7838 -538.9086 0.0000 0.0000 21993.5517 -27333.6668 310.8020 -49327.2185 -27158.8526 308.5311 106.7579 127.3186 311307.5545 1.7306 1.6822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48350000 PRESSURE: 48350500 219.555 521.987 -241.679 521.987 212.375 -123.981 -241.679 -123.981 -113.871 GPRESSURE: 48350500 248.441 381.33 -188.183 369.223 189.819 11.8827 -188.119 -86.4376 -17.2422 PRESSAVG: 48350500 -19.4724 27.0317 15.3523 27.0317 29.6831 12.983 15.3523 12.983 -44.2803 GPRESSAVG: 48350500 -20.6855 25.7585 14.4251 27.7381 29.9312 12.354 12.8056 11.8048 -44.8351 TIMING: 48350500 CPU: 64321.3, 0.00903958/step Wall: 64321.3, 0.00903958/step, 4.14189 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48350500 1818.8549 10447.6274 6825.3410 74.7951 -67691.6944 -627.3582 0.0000 0.0000 22030.9694 -27121.4648 311.3308 -49152.4342 -26943.4851 309.6833 106.0200 140.3392 310855.2719 -11.3566 -11.8631 LDB: ============= START OF LOAD BALANCING ============== 64326.9 LDB: ============== END OF LOAD BALANCING =============== 64326.9 LDB: =============== DONE WITH MIGRATION ================ 64326.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64327.2 LDB: Largest compute 2549 load 0.043159 is 14.4% of average load 0.299264 LDB: Average compute 0.011358 is 3.8% of average load 0.299264 LDB: TIME 64327.2 LOAD: AVG 0.299264 MAX 0.317382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64327.2 LOAD: AVG 0.299264 MAX 0.317382 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64327.2 LOAD: AVG 0.299264 MAX 0.316797 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64327.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64327.2 PRESSURE: 48351000 400.968 306.593 38.4501 306.593 216.252 -109.671 38.4501 -109.671 559.954 GPRESSURE: 48351000 568.689 318.481 109.498 358.093 251.035 -236.295 30.8763 -133.912 439.213 PRESSAVG: 48351000 28.5595 22.024 -12.0642 22.024 -29.2072 2.27879 -12.0642 2.27879 -18.4872 GPRESSAVG: 48351000 28.8568 20.8688 -11.3679 21.2372 -30.0356 0.770373 -11.1681 3.0115 -17.5678 TIMING: 48351000 CPU: 64325.8, 0.0089889/step Wall: 64325.8, 0.0089889/step, 4.11742 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48351000 1851.6504 10431.0908 6893.3453 82.2222 -67790.3499 -483.5526 0.0000 0.0000 21943.9001 -27071.6936 310.1003 -49015.5937 -26903.7202 310.4557 392.3914 419.6455 309792.1080 -6.3783 -6.2489 PRESSURE: 48351500 -36.8489 218.458 -149.052 218.458 -350.929 276.689 -149.052 276.689 243.123 GPRESSURE: 48351500 -10.6149 197.292 -217.426 327.796 -273.374 135.801 -181.132 153.066 239.813 PRESSAVG: 48351500 53.199 31.3378 -17.2047 31.3378 -58.1367 -53.2843 -17.2047 -53.2843 28.8868 GPRESSAVG: 48351500 52.3149 30.414 -16.0773 30.708 -58.8545 -54.4959 -18.3123 -54.5525 28.3935 TIMING: 48351500 CPU: 64330.3, 0.00890507/step Wall: 64330.3, 0.00890507/step, 4.07778 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48351500 1866.2260 10334.9122 6826.4504 82.0082 -67672.3493 -616.3984 0.0000 0.0000 22150.1938 -27028.9572 313.0156 -49179.1509 -26852.6979 311.9228 -48.2183 -14.7252 310721.4164 7.9830 7.2846 PRESSURE: 48352000 -8.05758 -86.4459 384.32 -86.4459 327.318 -21.472 384.32 -21.472 -0.0585268 GPRESSURE: 48352000 26.4994 -48.7055 352.374 -70.8731 299.46 189.893 267.214 -238.045 42.5071 PRESSAVG: 48352000 62.2223 74.1143 -26.9658 74.1143 -13.7877 21.931 -26.9658 21.931 6.67097 GPRESSAVG: 48352000 62.401 74.5061 -27.2778 72.3891 -13.899 24.2232 -26.174 20.837 6.25981 TIMING: 48352000 CPU: 64334.7, 0.00887886/step Wall: 64334.7, 0.00887886/step, 4.06455 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48352000 1896.0356 10360.3105 6863.4957 90.7518 -67557.5971 -806.7570 0.0000 0.0000 22083.9957 -27069.7648 312.0801 -49153.7605 -26896.6580 311.2976 106.4005 122.8220 309524.8961 18.3685 18.2540 PRESSURE: 48352500 -551.193 -19.8267 -143.626 -19.8267 -378.897 -102.558 -143.626 -102.558 -473.844 GPRESSURE: 48352500 -553.641 187.01 -236.67 -67.0635 -436.202 -175.766 -166.501 -107.79 -371.813 PRESSAVG: 48352500 46.0415 42.7695 4.08982 42.7695 -34.0682 -49.2572 4.08982 -49.2572 -22.0518 GPRESSAVG: 48352500 47.2151 41.045 4.34098 45.231 -33.5767 -51.0158 4.42373 -47.4675 -21.53 TIMING: 48352500 CPU: 64339.1, 0.00885636/step Wall: 64339.1, 0.00885636/step, 4.05302 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48352500 1923.2180 10439.9080 6824.0410 80.6710 -67570.0055 -721.7113 0.0000 0.0000 22121.2044 -26902.6744 312.6059 -49023.8788 -26737.9253 311.3808 -467.9780 -453.8853 311868.7778 -3.3595 -2.6305 LDB: ============= START OF LOAD BALANCING ============== 64341.1 LDB: ============== END OF LOAD BALANCING =============== 64341.1 LDB: =============== DONE WITH MIGRATION ================ 64341.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64341.4 LDB: Largest compute 121 load 0.039083 is 13.1% of average load 0.298571 LDB: Average compute 0.011323 is 3.8% of average load 0.298571 LDB: TIME 64341.4 LOAD: AVG 0.298571 MAX 0.329258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64341.5 LOAD: AVG 0.298571 MAX 0.329258 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64341.5 LOAD: AVG 0.298571 MAX 0.315566 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64341.5 LDB: =============== DONE WITH MIGRATION ================ 64341.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48353000 716.236 -254.48 -168.794 -254.48 818.364 -61.2342 -168.794 -61.2342 361.57 GPRESSURE: 48353000 723.192 -146.265 -30.3931 -282.279 862.179 -78.4764 -178.291 -28.023 407.145 PRESSAVG: 48353000 81.927 -8.71388 -21.6641 -8.71388 -44.172 16.3672 -21.6641 16.3672 -21.4326 GPRESSAVG: 48353000 80.5912 -10.85 -22.8335 -8.3499 -43.6481 16.8637 -20.6812 13.357 -22.4497 TIMING: 48353000 CPU: 64343.6, 0.00888355/step Wall: 64343.6, 0.00888355/step, 4.06422 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48353000 1884.9158 10270.2403 6916.1898 70.8846 -67936.0307 -558.4103 0.0000 0.0000 22181.6466 -27170.5639 313.4600 -49352.2105 -26988.4802 311.2668 632.0570 664.1719 309298.0763 5.4408 4.8311 PRESSURE: 48353500 926.481 -340.926 -269.466 -340.926 -250.553 20.7311 -269.466 20.7311 -60.271 GPRESSURE: 48353500 1029.24 -484.499 -229.477 -229.314 -162.31 212.646 -136.609 59.5955 -210.334 PRESSAVG: 48353500 5.27195 12.7954 2.43997 12.7954 36.2097 87.4523 2.43997 87.4523 2.50669 GPRESSAVG: 48353500 4.25215 13.046 1.97725 14.251 34.1372 87.4018 2.75718 86.0231 3.16534 TIMING: 48353500 CPU: 64348, 0.00886357/step Wall: 64348, 0.00886357/step, 4.05385 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48353500 1861.7113 10396.4678 6851.0049 92.6631 -67970.4259 -505.1489 0.0000 0.0000 21841.9192 -27431.8084 308.6592 -49273.7276 -27260.5612 309.9643 205.2190 218.8661 310943.4606 14.6628 13.8516 PRESSURE: 48354000 -312.121 209.193 -313.96 209.193 -630.767 0.153385 -313.96 0.153385 -25.7292 GPRESSURE: 48354000 -166.289 79.5817 -342.024 199.386 -494.088 -28.4873 -425.622 28.0199 -169.071 PRESSAVG: 48354000 61.7268 10.4119 24.4133 10.4119 -6.12467 -2.89781 24.4133 -2.89781 2.87588 GPRESSAVG: 48354000 64.2978 11.8715 23.6293 8.94322 -5.22485 -3.34062 23.6101 -0.48237 1.75594 TIMING: 48354000 CPU: 64352.4, 0.00880771/step Wall: 64352.4, 0.00880771/step, 4.02708 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48354000 1885.1912 10368.3161 6868.6725 73.1367 -67718.3025 -763.2629 0.0000 0.0000 22009.0512 -27277.1978 311.0210 -49286.2490 -27100.7736 309.7788 -322.8724 -276.4826 311582.7420 19.4927 20.2763 LDB: ============= START OF LOAD BALANCING ============== 64355.3 LDB: ============== END OF LOAD BALANCING =============== 64355.3 LDB: =============== DONE WITH MIGRATION ================ 64355.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64355.6 LDB: Largest compute 2549 load 0.039931 is 13.4% of average load 0.298879 LDB: Average compute 0.011335 is 3.8% of average load 0.298879 LDB: TIME 64355.6 LOAD: AVG 0.298879 MAX 0.32584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64355.6 LOAD: AVG 0.298879 MAX 0.32584 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64355.6 LOAD: AVG 0.298879 MAX 0.316777 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64355.6 LDB: =============== DONE WITH MIGRATION ================ 64355.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48354500 435.15 -214.391 103.369 -214.391 -192.083 -242.606 103.369 -242.606 991.835 GPRESSURE: 48354500 671.388 -378.772 189.227 -184.184 -75.2825 -226.666 -96.455 -108.07 808.423 PRESSAVG: 48354500 26.9691 33.0439 -44.956 33.0439 -37.7113 36.8612 -44.956 36.8612 18.8601 GPRESSAVG: 48354500 27.9894 32.0898 -44.6809 34.3124 -38.6702 37.2317 -47.1898 35.5475 18.7636 TIMING: 48354500 CPU: 64356.9, 0.00888402/step Wall: 64356.9, 0.00888402/step, 4.06074 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48354500 1906.7198 10380.1289 6861.4642 72.0479 -68087.6994 -419.9003 0.0000 0.0000 22115.9507 -27171.2882 312.5317 -49287.2389 -27000.4939 310.2908 411.6341 468.1759 310636.7665 2.7060 2.6943 WRITING COORDINATES TO DCD FILE AT STEP 48355000 WRITING COORDINATES TO RESTART FILE AT STEP 48355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48355000 -403.785 -228.292 167.03 -228.292 -826.824 -179.917 167.03 -179.917 -141.404 GPRESSURE: 48355000 -293.035 -94.9353 224.302 -185.032 -828.279 -149.132 144.085 -172.752 -209.514 PRESSAVG: 48355000 -56.5453 10.5398 -65.3086 10.5398 56.9983 61.1996 -65.3086 61.1996 -7.69845 GPRESSAVG: 48355000 -55.1127 11.4288 -63.1442 12.218 56.6897 62.304 -64.8931 58.8116 -7.94057 TIMING: 48355000 CPU: 64361.3, 0.00888128/step Wall: 64361.3, 0.00888128/step, 4.05825 hours remaining, 3763.257812 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: 48355000 1870.1732 10265.1117 6882.6353 72.9264 -67792.8942 -739.4341 0.0000 0.0000 21933.1624 -27508.3193 309.9486 -49441.4817 -27341.7970 309.9913 -457.3380 -443.6097 310274.4378 -2.4152 -2.1212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48355000 PRESSURE: 48355500 381.27 69.5238 -160.014 69.5238 72.3402 -223.825 -160.014 -223.825 90.5736 GPRESSURE: 48355500 176.722 66.4485 -113.16 214.765 207.662 -250.844 -158.245 -111.89 204.912 PRESSAVG: 48355500 86.5764 24.7266 -29.2558 24.7266 -51.9741 -13.7134 -29.2558 -13.7134 9.37643 GPRESSAVG: 48355500 86.2772 23.9863 -31.2758 23.9084 -52.3036 -15.921 -29.0989 -13.1842 9.27684 TIMING: 48355500 CPU: 64365.7, 0.00884831/step Wall: 64365.7, 0.00884831/step, 4.04196 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48355500 1832.0764 10314.6678 6820.9768 81.9782 -67811.9658 -664.9668 0.0000 0.0000 21829.1290 -27598.1045 308.4784 -49427.2335 -27430.9102 308.0170 181.3945 196.4323 310073.7366 14.6596 14.4168 LDB: ============= START OF LOAD BALANCING ============== 64369.4 LDB: ============== END OF LOAD BALANCING =============== 64369.4 LDB: =============== DONE WITH MIGRATION ================ 64369.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64369.8 LDB: Largest compute 280 load 0.038876 is 12.9% of average load 0.300266 LDB: Average compute 0.011350 is 3.8% of average load 0.300266 LDB: TIME 64369.8 LOAD: AVG 0.300266 MAX 0.324065 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64369.8 LOAD: AVG 0.300266 MAX 0.324065 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64369.8 LOAD: AVG 0.300266 MAX 0.31814 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64369.8 LDB: =============== DONE WITH MIGRATION ================ 64369.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48356000 -516.975 257.031 -274.227 257.031 -499.13 -74.5016 -274.227 -74.5016 24.0934 GPRESSURE: 48356000 -485.092 142.67 -111.223 396.344 -505.804 -114.317 -418.494 -188.943 35.9392 PRESSAVG: 48356000 -19.5108 -5.85976 -8.78007 -5.85976 1.63442 60.3717 -8.78007 60.3717 -4.49266 GPRESSAVG: 48356000 -18.8231 -8.44918 -9.30602 -5.02094 2.06303 63.1956 -10.8865 59.5137 -5.4073 TIMING: 48356000 CPU: 64370.1, 0.00883103/step Wall: 64370.1, 0.00883103/step, 4.03284 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48356000 1849.1781 10345.2916 6842.6726 78.8256 -68002.8726 -656.2838 0.0000 0.0000 21995.7679 -27547.4206 310.8333 -49543.1885 -27375.5325 308.4045 -330.6704 -318.3191 310860.1783 -7.4564 -7.3891 PRESSURE: 48356500 -384.805 -78.7547 220.845 -78.7547 151.831 174.107 220.845 174.107 -313.766 GPRESSURE: 48356500 -234.954 -110.416 289.615 -105.705 204.011 173.782 399.96 190.186 -445.342 PRESSAVG: 48356500 134.686 23.1918 -19.8549 23.1918 -85.8648 -47.9396 -19.8549 -47.9396 15.2441 GPRESSAVG: 48356500 132.996 26.0157 -18.465 22.8358 -85.1079 -49.4511 -20.6404 -48.635 12.9801 TIMING: 48356500 CPU: 64374.5, 0.0088023/step Wall: 64374.5, 0.0088023/step, 4.01849 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48356500 1886.3880 10254.3876 6895.0357 88.2442 -68076.9653 -382.7547 0.0000 0.0000 21937.2360 -27398.4285 310.0062 -49335.6645 -27213.6031 309.3936 -182.2468 -158.7619 311680.9037 21.3550 20.2893 PRESSURE: 48357000 -60.7433 114.11 -82.1472 114.11 -107.635 118.125 -82.1472 118.125 -46.9198 GPRESSURE: 48357000 71.2917 98.0903 90.9925 -147.777 -158.003 206.312 14.6946 60.0916 -88.8038 PRESSAVG: 48357000 73.6337 -5.59631 -39.6798 -5.59631 -62.9666 -32.7038 -39.6798 -32.7038 19.6436 GPRESSAVG: 48357000 72.1446 -7.46735 -39.8793 -4.49866 -61.7864 -31.5745 -38.6239 -31.9184 20.2365 TIMING: 48357000 CPU: 64378.9, 0.00878496/step Wall: 64378.9, 0.00878496/step, 4.00936 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48357000 1873.0363 10401.4508 6910.9031 77.4444 -67653.3935 -650.0476 0.0000 0.0000 21813.5816 -27227.0251 308.2587 -49040.6067 -27057.1892 311.1605 -71.7661 -58.5049 313727.2775 10.1035 10.1982 LDB: ============= START OF LOAD BALANCING ============== 64383.5 LDB: ============== END OF LOAD BALANCING =============== 64383.5 LDB: =============== DONE WITH MIGRATION ================ 64383.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64383.9 LDB: Largest compute 108 load 0.039513 is 13.2% of average load 0.299261 LDB: Average compute 0.011337 is 3.8% of average load 0.299261 LDB: TIME 64383.9 LOAD: AVG 0.299261 MAX 0.323444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64383.9 LOAD: AVG 0.299261 MAX 0.323444 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64383.9 LOAD: AVG 0.299261 MAX 0.317095 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64383.9 LDB: =============== DONE WITH MIGRATION ================ 64383.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48357500 -339.295 -95.2359 -249.914 -95.2359 -325.793 -177.987 -249.914 -177.987 -192.758 GPRESSURE: 48357500 -202.551 -219.448 -182.092 -42.0402 -498.987 -174.866 -51.118 -14.2063 -161.322 PRESSAVG: 48357500 49.9667 -52.0356 33.426 -52.0356 26.3024 -68.5409 33.426 -68.5409 5.84973 GPRESSAVG: 48357500 49.0367 -52.3066 33.7989 -52.204 26.8879 -67.3755 35.0946 -70.2358 7.29966 TIMING: 48357500 CPU: 64383.4, 0.00885726/step Wall: 64383.4, 0.00885726/step, 4.04112 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48357500 1911.7855 10365.7038 6881.8888 67.9865 -67870.3452 -495.2855 0.0000 0.0000 21931.3198 -27206.9462 309.9226 -49138.2660 -27030.6814 309.9096 -285.9484 -287.6199 311294.6534 27.3729 27.7414 PRESSURE: 48358000 -324.84 -141.489 -94.8751 -141.489 -381.09 33.0098 -94.8751 33.0098 -63.7011 GPRESSURE: 48358000 -259.512 196.898 -42.0188 -91.8486 -601.097 95.0584 174.886 -66.0074 43.4492 PRESSAVG: 48358000 -50.2177 -25.7769 -19.5019 -25.7769 -21.3368 -50.2704 -19.5019 -50.2704 -30.4998 GPRESSAVG: 48358000 -51.0889 -25.9787 -21.5774 -25.2843 -20.3104 -49.8359 -18.356 -50.068 -30.9528 TIMING: 48358000 CPU: 64387.8, 0.00891119/step Wall: 64387.8, 0.00891119/step, 4.06449 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48358000 1871.4074 10346.9212 6887.6969 81.0113 -67473.3989 -844.7191 0.0000 0.0000 21962.6348 -27168.4465 310.3651 -49131.0813 -27003.4418 310.6551 -256.5436 -272.3866 312132.0820 -34.0181 -34.1174 PRESSURE: 48358500 -155.789 -562.463 40.9291 -562.463 -718.664 14.1661 40.9291 14.1661 4.74612 GPRESSURE: 48358500 -150.371 -485.901 -172.179 -503.548 -594.023 -20.1555 63.7365 40.7919 -115.876 PRESSAVG: 48358500 86.9236 26.2934 -18.7642 26.2934 -97.063 -71.4596 -18.7642 -71.4596 -24.0354 GPRESSAVG: 48358500 90.1925 26.3941 -20.1666 25.5965 -98.1299 -73.0666 -21.2167 -71.0505 -24.0037 TIMING: 48358500 CPU: 64392.3, 0.00899622/step Wall: 64392.3, 0.00899622/step, 4.10203 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48358500 1924.6568 10469.9195 6838.6268 82.9059 -67659.8903 -647.1255 0.0000 0.0000 21746.9365 -27243.9704 307.3169 -48990.9069 -27073.2198 309.8951 -289.9023 -286.7567 310733.3520 -11.3916 -10.6470 LDB: ============= START OF LOAD BALANCING ============== 64397.8 LDB: ============== END OF LOAD BALANCING =============== 64397.8 LDB: =============== DONE WITH MIGRATION ================ 64397.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64398.2 LDB: Largest compute 280 load 0.041297 is 13.8% of average load 0.299684 LDB: Average compute 0.011337 is 3.8% of average load 0.299684 LDB: TIME 64398.2 LOAD: AVG 0.299684 MAX 0.326993 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64398.2 LOAD: AVG 0.299684 MAX 0.326993 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64398.2 LOAD: AVG 0.299684 MAX 0.317619 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64398.2 LDB: =============== DONE WITH MIGRATION ================ 64398.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48359000 542.223 -9.17109 99.699 -9.17109 68.7353 -44.7448 99.699 -44.7448 435.762 GPRESSURE: 48359000 577.942 -71.4012 23.3639 -22.3403 52.111 -211.474 191.709 -204.896 468.883 PRESSAVG: 48359000 6.23253 46.3459 6.57627 46.3459 0.335033 -40.9533 6.57627 -40.9533 5.69956 GPRESSAVG: 48359000 4.09336 46.5717 5.29613 48.4148 0.617239 -39.3816 5.51027 -38.9501 4.6433 TIMING: 48359000 CPU: 64396.8, 0.00896944/step Wall: 64396.8, 0.00896944/step, 4.08857 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48359000 1859.9579 10448.1516 6911.7375 87.6569 -67765.9654 -520.8417 0.0000 0.0000 21773.1038 -27206.1994 307.6867 -48979.3032 -27037.6233 309.8981 348.9068 366.3121 311464.3198 4.0890 3.1180 PRESSURE: 48359500 -237.395 135.183 -203.174 135.183 -505.774 52.3087 -203.174 52.3087 -133.837 GPRESSURE: 48359500 -294.47 194.687 -273.704 -33.2609 -308.024 86.5306 -227.867 260.155 -297.317 PRESSAVG: 48359500 89.4875 -6.81252 -13.3493 -6.81252 -39.6225 -29.4495 -13.3493 -29.4495 11.9865 GPRESSAVG: 48359500 90.8612 -5.38183 -12.5989 -7.17048 -40.0387 -30.7116 -12.3175 -30.1348 12.1253 TIMING: 48359500 CPU: 64401.2, 0.00888329/step Wall: 64401.2, 0.00888329/step, 4.04807 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48359500 1881.1889 10412.1581 6833.3863 82.8822 -67831.6741 -590.8359 0.0000 0.0000 21827.2807 -27385.6139 308.4523 -49212.8946 -27213.3229 310.4031 -292.3352 -299.9370 311428.8186 20.6172 20.9826 WRITING COORDINATES TO DCD FILE AT STEP 48360000 WRITING COORDINATES TO RESTART FILE AT STEP 48360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48360000 -508.091 50.6344 20.4385 50.6344 223.134 34.2973 20.4385 34.2973 -394.855 GPRESSURE: 48360000 -386.831 155.681 68.8072 -4.01943 135.581 -24.723 -46.3409 48.9777 -405.541 PRESSAVG: 48360000 52.5272 -48.3882 14.1017 -48.3882 -40.4575 -44.8549 14.1017 -44.8549 11.4072 GPRESSAVG: 48360000 53.0197 -48.3923 12.1763 -47.1796 -39.543 -44.8249 13.3476 -43.3364 11.6455 TIMING: 48360000 CPU: 64405.7, 0.00890776/step Wall: 64405.7, 0.00890776/step, 4.05798 hours remaining, 3763.257812 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: 48360000 1871.9665 10347.9986 6896.5634 83.6066 -67849.3951 -598.3721 0.0000 0.0000 21738.7038 -27508.9282 307.2006 -49247.6320 -27331.7334 309.8141 -226.6041 -218.9303 310446.4010 7.8256 8.3741 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48360000 WRITING VELOCITIES TO RESTART FILE AT STEP 48360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48360500 -110.483 146.204 322.042 146.204 -282.475 -68.7936 322.042 -68.7936 100.741 GPRESSURE: 48360500 -33.305 113.624 226.833 352.77 -228.414 -121.601 370.932 68.0053 35.3103 PRESSAVG: 48360500 20.0806 -4.30456 -9.12949 -4.30456 -32.8499 -81.9773 -9.12949 -81.9773 38.9867 GPRESSAVG: 48360500 19.8341 -3.95152 -8.90595 -3.45569 -31.3246 -79.6863 -8.64992 -83.4078 38.8473 TIMING: 48360500 CPU: 64410.1, 0.00884803/step Wall: 64410.1, 0.00884803/step, 4.02954 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48360500 1866.8813 10282.7134 6827.3336 88.8609 -67637.7413 -768.9414 0.0000 0.0000 22012.6709 -27328.2226 311.0722 -49340.8934 -27157.1600 309.1746 -97.4057 -75.4694 311032.9620 8.7391 9.1189 LDB: ============= START OF LOAD BALANCING ============== 64412.1 LDB: ============== END OF LOAD BALANCING =============== 64412.1 LDB: =============== DONE WITH MIGRATION ================ 64412.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64412.4 LDB: Largest compute 2844 load 0.037661 is 12.6% of average load 0.299695 LDB: Average compute 0.011364 is 3.8% of average load 0.299695 LDB: TIME 64412.4 LOAD: AVG 0.299695 MAX 0.324502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64412.4 LOAD: AVG 0.299695 MAX 0.324502 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64412.4 LOAD: AVG 0.299695 MAX 0.316923 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64412.4 LDB: =============== DONE WITH MIGRATION ================ 64412.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48361000 1.77356 63.6409 -230.527 63.6409 -97.4512 -180.443 -230.527 -180.443 -520.894 GPRESSURE: 48361000 150.58 132.531 -292.31 173.321 -53.1818 -10.4118 -43.2509 -14.6185 -690.489 PRESSAVG: 48361000 69.8804 24.659 -42.4409 24.659 -28.9413 -2.95488 -42.4409 -2.95488 8.74837 GPRESSAVG: 48361000 68.6719 24.3999 -41.1351 22.0975 -31.4267 -3.41484 -42.084 -2.51101 9.41141 TIMING: 48361000 CPU: 64414.6, 0.00887976/step Wall: 64414.6, 0.00887976/step, 4.04276 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48361000 1874.0786 10418.0538 6824.2148 83.2243 -67965.4440 -566.0914 0.0000 0.0000 22025.5667 -27306.3973 311.2544 -49331.9640 -27126.9772 309.1340 -205.5239 -197.6969 310172.7503 16.5625 15.5522 PRESSURE: 48361500 -628.021 -343.994 156.369 -343.994 185.659 46.003 156.369 46.003 -279.87 GPRESSURE: 48361500 -525.534 -401.055 106.162 -346.671 241.06 29.7573 88.1033 -177.559 -357.701 PRESSAVG: 48361500 33.8805 32.1918 -8.04726 32.1918 -45.1358 -30.3992 -8.04726 -30.3992 -22.155 GPRESSAVG: 48361500 33.9275 31.9053 -8.16531 32.9497 -45.7501 -32.7831 -9.26349 -30.6625 -23.3006 TIMING: 48361500 CPU: 64419, 0.00881596/step Wall: 64419, 0.00881596/step, 4.01248 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48361500 1866.5620 10241.7833 6921.8073 75.8932 -67644.5114 -676.7194 0.0000 0.0000 22091.7830 -27123.4020 312.1901 -49215.1850 -26941.0571 310.9926 -240.7439 -214.0583 309843.0925 -11.1368 -11.7078 PRESSURE: 48362000 6.26596 279.766 63.7006 279.766 708.097 -70.3952 63.7006 -70.3952 -36.0841 GPRESSURE: 48362000 11.3653 110.342 66.3068 197.477 741.269 -0.660262 133.465 -4.70183 -37.1559 PRESSAVG: 48362000 -4.76854 12.5905 59.1787 12.5905 9.34855 3.41202 59.1787 3.41202 4.37481 GPRESSAVG: 48362000 -3.47575 12.1185 58.8969 12.5914 8.39134 4.28944 58.6893 1.61946 3.93248 TIMING: 48362000 CPU: 64423.4, 0.00886316/step Wall: 64423.4, 0.00886315/step, 4.03274 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48362000 1897.8892 10188.2027 6909.8756 88.1604 -68034.5799 -439.8309 0.0000 0.0000 22081.8284 -27308.4545 312.0495 -49390.2829 -27136.8912 311.2931 226.0930 238.4929 310523.5927 2.9849 2.9494 LDB: ============= START OF LOAD BALANCING ============== 64426.2 LDB: ============== END OF LOAD BALANCING =============== 64426.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64426.2 LDB: ============= START OF LOAD BALANCING ============== 64426.6 LDB: Largest compute 280 load 0.038694 is 12.9% of average load 0.299206 LDB: Average compute 0.011358 is 3.8% of average load 0.299206 LDB: TIME 64426.6 LOAD: AVG 0.299206 MAX 0.321584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64426.6 LOAD: AVG 0.299206 MAX 0.321584 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64426.6 LOAD: AVG 0.299206 MAX 0.317045 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64426.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64426.6 PRESSURE: 48362500 186.34 -392.344 81.1351 -392.344 -159.374 27.8463 81.1351 27.8463 170.848 GPRESSURE: 48362500 35.1425 -315.14 176.245 -376.154 -5.63985 -50.8334 -13.1046 218.349 185.857 PRESSAVG: 48362500 64.9746 -49.6701 6.01227 -49.6701 -56.4442 0.655906 6.01227 0.655906 20.6106 GPRESSAVG: 48362500 63.2194 -47.7009 3.06041 -50.0431 -55.5157 0.748337 6.79358 0.550921 20.8868 TIMING: 48362500 CPU: 64427.8, 0.00885031/step Wall: 64427.8, 0.00885031/step, 4.02566 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48362500 1853.5213 10488.7926 6861.5494 86.3587 -67816.6909 -600.4895 0.0000 0.0000 22077.7255 -27049.2329 311.9915 -49126.9584 -26879.2458 311.1722 65.9380 71.7867 312189.0285 9.7137 9.5301 PRESSURE: 48363000 448.633 -126.694 479.777 -126.694 25.5914 163.967 479.777 163.967 -733.294 GPRESSURE: 48363000 254.056 -128.621 418.179 -92.2785 212.921 129.693 441.549 144.839 -693.977 PRESSAVG: 48363000 -29.0838 -10.8778 97.4455 -10.8778 -16.8143 17.2439 97.4455 17.2439 -29.1635 GPRESSAVG: 48363000 -28.6528 -9.81266 97.6649 -10.0785 -16.4473 18.2483 95.3258 17.6358 -28.6322 TIMING: 48363000 CPU: 64432.3, 0.00890822/step Wall: 64432.3, 0.00890822/step, 4.05076 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48363000 1914.2310 10364.2364 6901.1408 85.8933 -67774.9286 -531.1573 0.0000 0.0000 21974.6869 -27065.8975 310.5354 -49040.5844 -26894.4985 311.4359 -86.3565 -75.6664 312546.4131 -25.0205 -24.5774 PRESSURE: 48363500 30.9825 -13.6035 -150.926 -13.6035 -301.19 401.514 -150.926 401.514 -245.833 GPRESSURE: 48363500 69.5488 -79.1194 -265.812 -43.8597 -190.015 288.193 -88.9495 120.043 -299.984 PRESSAVG: 48363500 43.4757 -20.7232 -34.1973 -20.7232 -48.4271 -37.1152 -34.1973 -37.1152 -7.4172 GPRESSAVG: 48363500 44.109 -21.833 -35.7649 -20.5124 -48.0174 -37.9648 -33.7298 -37.0026 -6.47648 TIMING: 48363500 CPU: 64436.7, 0.00882656/step Wall: 64436.7, 0.00882656/step, 4.01241 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48363500 1854.4100 10392.3533 6861.8343 83.0039 -67722.9493 -651.7818 0.0000 0.0000 21988.4261 -27194.7034 310.7296 -49183.1295 -27018.7506 310.9883 -172.0134 -140.1501 312670.3614 -4.1229 -3.4616 LDB: ============= START OF LOAD BALANCING ============== 64440.4 LDB: ============== END OF LOAD BALANCING =============== 64440.4 LDB: =============== DONE WITH MIGRATION ================ 64440.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64440.8 LDB: Largest compute 2566 load 0.038849 is 13.0% of average load 0.299123 LDB: Average compute 0.011336 is 3.8% of average load 0.299123 LDB: TIME 64440.8 LOAD: AVG 0.299123 MAX 0.321202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64440.8 LOAD: AVG 0.299123 MAX 0.321202 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64440.8 LOAD: AVG 0.299123 MAX 0.316758 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64440.8 LDB: =============== DONE WITH MIGRATION ================ 64440.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48364000 -583.82 -58.1409 75.4704 -58.1409 -550.536 -167.441 75.4704 -167.441 -252.552 GPRESSURE: 48364000 -497.841 -12.0418 -45.9286 -42.4783 -490.417 -187.025 139.317 -194.442 -369.402 PRESSAVG: 48364000 -12.4718 -49.7875 -47.2467 -49.7875 -16.1776 38.7357 -47.2467 38.7357 -23.0761 GPRESSAVG: 48364000 -10.8993 -50.0086 -44.753 -49.9897 -15.7507 37.3464 -47.7541 39.2081 -22.7911 TIMING: 48364000 CPU: 64441.1, 0.00884047/step Wall: 64441.1, 0.00884047/step, 4.0175 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48364000 1924.3868 10346.1188 6879.2875 81.6584 -67557.7497 -650.3822 0.0000 0.0000 21884.7644 -27091.9160 309.2647 -48976.6804 -26921.9548 311.0380 -462.3029 -452.5532 311773.7267 -17.2418 -16.4804 PRESSURE: 48364500 -387.645 82.5659 -226.933 82.5659 -408.502 -102.25 -226.933 -102.25 -634.612 GPRESSURE: 48364500 -500.187 60.1877 -97.6614 115.447 -429.775 -114.568 -136.523 -46.7824 -456.403 PRESSAVG: 48364500 55.8487 -2.07544 36.7808 -2.07544 -51.0392 -18.5172 36.7808 -18.5172 5.46621 GPRESSAVG: 48364500 55.8637 -2.32507 35.1503 -2.55757 -51.9013 -18.4264 37.2679 -15.6083 6.38291 TIMING: 48364500 CPU: 64445.5, 0.00877807/step Wall: 64445.5, 0.00877807/step, 3.98792 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48364500 1918.5752 10517.0350 6837.4231 83.9949 -67765.5816 -506.4407 0.0000 0.0000 21996.1453 -26918.8489 310.8386 -48914.9942 -26757.2111 311.6263 -476.9195 -462.1216 314039.3158 3.4252 3.4484 WRITING COORDINATES TO DCD FILE AT STEP 48365000 WRITING COORDINATES TO RESTART FILE AT STEP 48365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48365000 301.267 59.2566 118.927 59.2566 -103.642 -116.617 118.927 -116.617 -413.02 GPRESSURE: 48365000 240.406 24.666 171.983 27.0659 16.2815 8.16203 41.7973 -257.747 -386.167 PRESSAVG: 48365000 60.6801 -29.9068 27.936 -29.9068 -58.1587 -25.1994 27.936 -25.1994 3.08902 GPRESSAVG: 48365000 59.8071 -32.0458 29.0148 -31.3039 -56.7659 -28.9195 27.0875 -26.0635 3.88365 TIMING: 48365000 CPU: 64450, 0.00892088/step Wall: 64450, 0.00892088/step, 4.05157 hours remaining, 3763.257812 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: 48365000 1956.8125 10358.4093 6905.7983 87.5218 -67385.8302 -690.6770 0.0000 0.0000 21923.8118 -26844.1534 309.8165 -48767.9653 -26683.4626 312.9502 -71.7982 -43.1600 312549.2989 1.8701 2.3083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48365000 LDB: ============= START OF LOAD BALANCING ============== 64454.6 LDB: ============== END OF LOAD BALANCING =============== 64454.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64454.6 LDB: ============= START OF LOAD BALANCING ============== 64455 LDB: Largest compute 280 load 0.043355 is 14.5% of average load 0.298526 LDB: Average compute 0.011328 is 3.8% of average load 0.298526 LDB: TIME 64455 LOAD: AVG 0.298526 MAX 0.325515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64455 LOAD: AVG 0.298526 MAX 0.325515 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64455 LOAD: AVG 0.298526 MAX 0.316242 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64455 LDB: =============== DONE WITH MIGRATION ================ 64455 Info: useSync: 1 useProxySync: 0 PRESSURE: 48365500 161.165 69.5513 -40.4589 69.5513 -163.748 155.593 -40.4589 155.593 -107.369 GPRESSURE: 48365500 172.899 33.6511 -55.1006 112.006 -156.615 -3.03272 -71.3252 261.212 -123.418 PRESSAVG: 48365500 57.5147 -46.6141 -11.2413 -46.6141 -29.9852 57.5463 -11.2413 57.5463 -2.17452 GPRESSAVG: 48365500 56.4244 -46.427 -10.7605 -43.9458 -29.143 57.6669 -11.2655 57.0932 -2.2325 TIMING: 48365500 CPU: 64454.5, 0.00900341/step Wall: 64454.5, 0.00900341/step, 4.0878 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48365500 1874.8920 10356.5940 6880.8336 83.7366 -68116.1391 -419.1376 0.0000 0.0000 22021.9137 -27317.3067 311.2028 -49339.2204 -27126.8150 311.0969 -36.6506 -35.7116 312299.2611 8.4517 8.3497 PRESSURE: 48366000 231.002 17.0131 -53.693 17.0131 -199.462 272.413 -53.693 272.413 -693.968 GPRESSURE: 48366000 201.291 -440.15 61.4454 -16.6058 -120.228 332.361 -25.0668 347.212 -678.122 PRESSAVG: 48366000 5.76167 15.0553 15.5696 15.0553 -34.9383 -36.1132 15.5696 -36.1132 17.755 GPRESSAVG: 48366000 5.98586 15.6663 16.2964 15.2421 -33.6309 -38.906 15.1289 -33.6213 17.5588 TIMING: 48366000 CPU: 64458.9, 0.00891162/step Wall: 64458.9, 0.00891162/step, 4.04489 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48366000 1897.0775 10302.0873 6868.6468 83.1577 -68131.4209 -390.5263 0.0000 0.0000 21897.7051 -27473.2729 309.4475 -49370.9779 -27299.1198 309.8792 -220.8093 -199.0201 310651.5083 -3.8072 -3.3621 PRESSURE: 48366500 -294.981 -214.755 -267.142 -214.755 4.51656 440.876 -267.142 440.876 276.923 GPRESSURE: 48366500 -237.672 -249.302 -127.603 -113.364 12.0908 434.465 -448.882 498.198 251.32 PRESSAVG: 48366500 -10.1306 -14.7415 50.743 -14.7415 64.9616 -32.122 50.743 -32.122 10.3202 GPRESSAVG: 48366500 -8.96974 -15.7855 50.0632 -15.1358 63.9965 -30.0484 50.0489 -33.1311 10.3017 TIMING: 48366500 CPU: 64463.4, 0.00887651/step Wall: 64463.4, 0.00887651/step, 4.02772 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48366500 1848.0450 10230.0316 6887.6942 83.5076 -67710.0375 -601.0055 0.0000 0.0000 21953.6742 -27308.0904 310.2385 -49261.7647 -27126.8365 309.7965 -4.5136 8.5796 311237.8831 21.7170 21.7762 LDB: ============= START OF LOAD BALANCING ============== 64468.9 LDB: ============== END OF LOAD BALANCING =============== 64468.9 LDB: =============== DONE WITH MIGRATION ================ 64468.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64469.2 LDB: Largest compute 280 load 0.041328 is 13.8% of average load 0.298796 LDB: Average compute 0.011322 is 3.8% of average load 0.298796 LDB: TIME 64469.2 LOAD: AVG 0.298796 MAX 0.32388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64469.2 LOAD: AVG 0.298796 MAX 0.32388 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64469.2 LOAD: AVG 0.298796 MAX 0.316675 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64469.2 LDB: =============== DONE WITH MIGRATION ================ 64469.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48367000 -172.319 -198.458 20.4761 -198.458 4.8659 -177.147 20.4761 -177.147 -306.158 GPRESSURE: 48367000 -43.5629 -78.116 70.386 -156.987 -24.0527 -36.1253 143.93 -203.425 -323.651 PRESSAVG: 48367000 67.656 0.640638 4.03867 0.640638 -25.4481 -25.869 4.03867 -25.869 -14.8818 GPRESSAVG: 48367000 68.8737 1.39883 4.66607 -0.782048 -25.4791 -23.837 5.85597 -28.5632 -16.6313 TIMING: 48367000 CPU: 64467.8, 0.00895114/step Wall: 64467.8, 0.00895114/step, 4.06034 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48367000 1911.1108 10466.6841 6868.5185 92.1635 -67846.0569 -583.4261 0.0000 0.0000 21956.1441 -27134.8619 310.2734 -49091.0060 -26970.9551 310.3828 -157.8703 -130.4223 311666.8468 9.1087 8.9211 PRESSURE: 48367500 384.569 -229.932 13.0189 -229.932 -306.812 -468.044 13.0189 -468.044 231.026 GPRESSURE: 48367500 231.767 -226.409 -43.7259 -302.492 -210.037 -361.127 -50.6483 -359.3 276.749 PRESSAVG: 48367500 20.6278 -0.970097 -43.1105 -0.970097 -6.7887 16.5369 -43.1105 16.5369 -17.9309 GPRESSAVG: 48367500 20.9635 -1.38272 -41.4652 -0.943081 -7.20131 18.4152 -47.5662 18.0894 -18.1924 TIMING: 48367500 CPU: 64472.3, 0.00887151/step Wall: 64472.3, 0.00887151/step, 4.02298 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48367500 1792.3028 10385.5099 6888.5800 96.6579 -67730.8340 -774.6013 0.0000 0.0000 22175.1421 -27167.2427 313.3681 -49342.3847 -27000.3019 309.9146 102.9276 99.4931 311417.9578 -1.3639 -1.4767 PRESSURE: 48368000 63.75 43.6816 10.1837 43.6816 120.276 211.921 10.1837 211.921 -289.681 GPRESSURE: 48368000 7.47126 3.61338 -108.119 -139.765 88.57 88.2649 -19.9517 334.638 -140.629 PRESSAVG: 48368000 46.0727 -79.5895 -29.0502 -79.5895 -72.6646 23.8292 -29.0502 23.8292 20.3065 GPRESSAVG: 48368000 46.8411 -78.9074 -27.9434 -80.0832 -71.9733 22.8667 -27.5365 22.6479 20.8071 TIMING: 48368000 CPU: 64476.7, 0.00888139/step Wall: 64476.7, 0.00888139/step, 4.02623 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48368000 1883.6073 10380.6226 6883.8924 86.9726 -68023.5114 -528.9783 0.0000 0.0000 21891.3296 -27426.0651 309.3574 -49317.3947 -27259.8913 309.7267 -35.2181 -14.8624 312137.1457 -2.0951 -1.4417 PRESSURE: 48368500 -56.3584 -76.0244 114.498 -76.0244 -339.528 -71.05 114.498 -71.05 519.439 GPRESSURE: 48368500 -49.9129 37.7076 95.934 -87.1756 -221.061 -59.7196 62.5023 154.316 360.888 PRESSAVG: 48368500 50.8078 -22.5137 37.258 -22.5137 24.5809 8.42118 37.258 8.42118 -6.8243 GPRESSAVG: 48368500 51.1994 -23.5646 36.5837 -19.7374 24.2894 9.19907 33.9804 8.53299 -7.6159 TIMING: 48368500 CPU: 64481.2, 0.00887774/step Wall: 64481.2, 0.00887774/step, 4.02334 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48368500 1888.4836 10237.1458 6895.3662 73.9041 -67865.4700 -461.2088 0.0000 0.0000 22187.4020 -27044.3770 313.5414 -49231.7790 -26860.7462 309.8803 41.1841 29.9712 312443.3975 22.8548 22.6243 LDB: ============= START OF LOAD BALANCING ============== 64483.1 LDB: ============== END OF LOAD BALANCING =============== 64483.1 LDB: =============== DONE WITH MIGRATION ================ 64483.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64483.4 LDB: Largest compute 280 load 0.040816 is 13.7% of average load 0.298803 LDB: Average compute 0.011315 is 3.8% of average load 0.298803 LDB: TIME 64483.4 LOAD: AVG 0.298803 MAX 0.324177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64483.5 LOAD: AVG 0.298803 MAX 0.324177 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64483.5 LOAD: AVG 0.298803 MAX 0.316553 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64483.5 LDB: =============== DONE WITH MIGRATION ================ 64483.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48369000 -162.039 233.057 123.416 233.057 -657.385 245.893 123.416 245.893 187.365 GPRESSURE: 48369000 -77.0981 320.051 93.6235 152.139 -559.978 238.255 73.6542 146.864 54.6895 PRESSAVG: 48369000 -41.4236 17.986 -52.7043 17.986 15.3503 -4.27594 -52.7043 -4.27594 -31.6431 GPRESSAVG: 48369000 -41.2456 20.8672 -52.6375 19.0225 15.6989 -2.22978 -49.7756 -4.91591 -30.0025 TIMING: 48369000 CPU: 64485.6, 0.00885359/step Wall: 64485.6, 0.00885359/step, 4.01117 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48369000 1905.0796 10398.9595 6842.4875 84.4928 -67741.5740 -578.1958 0.0000 0.0000 22040.4246 -27048.3258 311.4644 -49088.7504 -26875.1838 310.8181 -210.6865 -194.1289 312111.6682 -19.2388 -18.5164 PRESSURE: 48369500 -601.859 398.663 -267.126 398.663 -277.74 10.5355 -267.126 10.5355 -590.094 GPRESSURE: 48369500 -722.094 260.494 -268.948 276.982 -214.107 -6.91769 -234.406 -29.3983 -465.773 PRESSAVG: 48369500 49.8485 56.7851 33.2912 56.7851 -55.3885 -8.40869 33.2912 -8.40869 7.99206 GPRESSAVG: 48369500 49.9362 56.2222 31.8239 57.0587 -54.5696 -11.049 30.9982 -10.4803 7.8917 TIMING: 48369500 CPU: 64490, 0.00879849/step Wall: 64490, 0.00879849/step, 3.98498 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48369500 1954.7629 10369.4331 6865.7343 79.2001 -67745.0199 -678.9881 0.0000 0.0000 21970.3487 -27184.5289 310.4741 -49154.8775 -27013.5690 310.7831 -489.8975 -467.3247 311865.8437 0.8174 1.0861 WRITING COORDINATES TO DCD FILE AT STEP 48370000 WRITING COORDINATES TO RESTART FILE AT STEP 48370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48370000 -100.041 -32.0478 -136.041 -32.0478 -65.0743 142.878 -136.041 142.878 209.478 GPRESSURE: 48370000 -11.569 -56.4348 -77.1391 -127.003 -52.0832 194.688 -147.551 124.778 85.9083 PRESSAVG: 48370000 36.2038 25.0669 -3.52562 25.0669 -9.00408 73.8789 -3.52562 73.8789 13.5997 GPRESSAVG: 48370000 37.4257 24.0214 -2.7899 25.3831 -9.17935 76.2397 -3.81587 73.1073 12.3597 TIMING: 48370000 CPU: 64494.4, 0.00888621/step Wall: 64494.4, 0.00888621/step, 4.02348 hours remaining, 3763.257812 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: 48370000 1895.3279 10299.9624 6838.3047 92.1554 -67785.4310 -503.2194 0.0000 0.0000 21832.6600 -27330.2400 308.5283 -49162.8999 -27146.5897 310.2174 14.7874 7.4187 312178.8170 13.5998 13.5354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48370000 LDB: ============= START OF LOAD BALANCING ============== 64497.2 LDB: ============== END OF LOAD BALANCING =============== 64497.2 LDB: =============== DONE WITH MIGRATION ================ 64497.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64497.6 LDB: Largest compute 280 load 0.042366 is 14.2% of average load 0.297425 LDB: Average compute 0.011297 is 3.8% of average load 0.297425 LDB: TIME 64497.6 LOAD: AVG 0.297425 MAX 0.322092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64497.6 LOAD: AVG 0.297425 MAX 0.322092 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64497.6 LOAD: AVG 0.297425 MAX 0.315019 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64497.6 LDB: =============== DONE WITH MIGRATION ================ 64497.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48370500 398.181 237.614 -51.6528 237.614 130.197 83.9063 -51.6528 83.9063 683.619 GPRESSURE: 48370500 285.195 269.79 -60.6219 56.5931 228.414 7.98671 102.406 70.4866 801.504 PRESSAVG: 48370500 38.8848 44.0134 -7.90317 44.0134 -11.4646 3.57778 -7.90317 3.57778 -2.17282 GPRESSAVG: 48370500 38.2697 43.9556 -5.70724 45.0415 -10.9626 3.14577 -8.61896 3.41555 -1.85054 TIMING: 48370500 CPU: 64498.8, 0.00885518/step Wall: 64498.8, 0.00885518/step, 4.0082 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48370500 1860.2399 10292.5579 6892.6616 91.8328 -67893.1726 -425.5174 0.0000 0.0000 21990.9469 -27190.4510 310.7652 -49181.3979 -27020.7166 309.8593 403.9992 438.3710 310819.0553 8.4158 8.4855 PRESSURE: 48371000 400.34 -32.1062 -85.4132 -32.1062 288.894 -244.976 -85.4132 -244.976 -67.5205 GPRESSURE: 48371000 328.117 1.58978 -95.1405 75.6174 395.739 -400.888 21.2034 -141.002 -23.5529 PRESSAVG: 48371000 2.49436 9.08774 -7.34045 9.08774 -11.6324 8.90475 -7.34045 8.90475 -33.3502 GPRESSAVG: 48371000 2.59536 11.1074 -8.29388 7.93395 -11.0199 9.94579 -6.09676 9.8244 -36.1017 TIMING: 48371000 CPU: 64503.3, 0.00886459/step Wall: 64503.3, 0.00886459/step, 4.01123 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48371000 1853.9692 10380.2939 6821.6282 101.0902 -67793.7727 -571.6143 0.0000 0.0000 21849.6552 -27358.7504 308.7685 -49208.4056 -27191.3284 309.6469 207.2379 233.4341 312977.7694 -14.1627 -14.8421 PRESSURE: 48371500 -539.399 116.736 361.796 116.736 18.9263 229.062 361.796 229.062 345.478 GPRESSURE: 48371500 -529.855 59.0584 144.668 131.072 -143.236 56.6065 209.108 112.748 554.135 PRESSAVG: 48371500 8.66783 78.2366 -40.6599 78.2366 -43.8123 28.5239 -40.6599 28.5239 -5.26395 GPRESSAVG: 48371500 6.92235 76.8389 -41.0423 77.9158 -43.3372 27.5989 -42.8817 29.6508 -4.89302 TIMING: 48371500 CPU: 64507.7, 0.00891387/step Wall: 64507.7, 0.00891387/step, 4.03229 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48371500 1820.3537 10422.3949 6824.4855 86.0961 -67551.2435 -771.7646 0.0000 0.0000 21920.2635 -27249.4144 309.7663 -49169.6779 -27078.3960 310.5138 -58.3317 -39.6517 312296.5764 -13.4695 -13.7693 LDB: ============= START OF LOAD BALANCING ============== 64511.5 LDB: ============== END OF LOAD BALANCING =============== 64511.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64511.5 LDB: ============= START OF LOAD BALANCING ============== 64511.8 LDB: Largest compute 72 load 0.038620 is 12.9% of average load 0.299907 LDB: Average compute 0.011368 is 3.8% of average load 0.299907 LDB: TIME 64511.8 LOAD: AVG 0.299907 MAX 0.333291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64511.8 LOAD: AVG 0.299907 MAX 0.333291 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64511.8 LOAD: AVG 0.299907 MAX 0.317758 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64511.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64511.8 PRESSURE: 48372000 -273.646 -179.114 -194.582 -179.114 462.379 384.129 -194.582 384.129 79.2739 GPRESSURE: 48372000 -258.529 -278.707 -131.605 -64.9791 426.788 435.329 -187.752 236.066 149.448 PRESSAVG: 48372000 -16.8624 -12.373 19.8885 -12.373 23.5529 -13.0639 19.8885 -13.0639 -3.32943 GPRESSAVG: 48372000 -16.2466 -11.7553 21.4676 -12.6551 23.0787 -13.3811 20.5268 -15.06 -2.99742 TIMING: 48372000 CPU: 64512.2, 0.00888489/step Wall: 64512.2, 0.00888489/step, 4.01794 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48372000 1838.0824 10286.1525 6839.3364 88.0343 -67880.8354 -467.1324 0.0000 0.0000 22000.6917 -27295.6706 310.9029 -49296.3623 -27120.5615 310.2673 89.3355 105.9025 311633.1916 1.1203 1.2782 PRESSURE: 48372500 -956.528 -33.2508 395.369 -33.2508 661.142 -209.717 395.369 -209.717 8.99091 GPRESSURE: 48372500 -697.036 81.6406 400.882 -333.739 490.102 -235.391 109.168 -124.165 -14.9822 PRESSAVG: 48372500 -34.5659 29.0331 65.441 29.0331 -4.70117 4.47267 65.441 4.47267 1.31269 GPRESSAVG: 48372500 -32.3754 29.5938 64.4579 29.5647 -4.89601 4.90998 64.3106 5.22711 2.24005 TIMING: 48372500 CPU: 64516.6, 0.00881469/step Wall: 64516.6, 0.00881469/step, 3.98497 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48372500 1897.1807 10309.4815 6842.8162 76.5571 -67652.4057 -740.8455 0.0000 0.0000 21958.9946 -27308.2211 310.3136 -49267.2157 -27130.2812 310.1618 -95.4649 -73.9720 311235.6351 -12.6515 -11.6771 PRESSURE: 48373000 246.656 -53.4168 74.4018 -53.4168 351.711 157.829 74.4018 157.829 -283.663 GPRESSURE: 48373000 169.294 -173.242 173.041 5.41907 286.093 277.321 152.108 8.46146 -189.549 PRESSAVG: 48373000 20.054 15.7473 -0.0699204 15.7473 -39.9967 -45.9595 -0.0699203 -45.9595 -7.33352 GPRESSAVG: 48373000 17.8442 16.9566 1.75385 14.4278 -40.4326 -45.4399 0.396035 -45.2893 -7.7116 TIMING: 48373000 CPU: 64521, 0.00886257/step Wall: 64521, 0.00886257/step, 4.00539 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48373000 1886.4614 10517.3861 6848.0382 85.4453 -67726.1770 -567.6048 0.0000 0.0000 22079.5580 -26876.8928 312.0174 -48956.4508 -26707.9040 310.4474 104.9011 88.6130 311989.8981 -9.0921 -10.1000 LDB: ============= START OF LOAD BALANCING ============== 64525.6 LDB: ============== END OF LOAD BALANCING =============== 64525.6 LDB: =============== DONE WITH MIGRATION ================ 64525.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64526 LDB: Largest compute 2532 load 0.042484 is 14.2% of average load 0.299369 LDB: Average compute 0.011344 is 3.8% of average load 0.299369 LDB: TIME 64526 LOAD: AVG 0.299369 MAX 0.339378 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64526 LOAD: AVG 0.299369 MAX 0.339378 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64526 LOAD: AVG 0.299369 MAX 0.316068 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64526 LDB: =============== DONE WITH MIGRATION ================ 64526 Info: useSync: 1 useProxySync: 0 PRESSURE: 48373500 208.627 -62.4408 121.841 -62.4408 -524.927 315.563 121.841 315.563 483.91 GPRESSURE: 48373500 230.684 33.2237 93.5054 47.4187 -547.454 244.909 52.7465 290.767 481.74 PRESSAVG: 48373500 -30.782 -14.5217 15.9402 -14.5217 24.1635 74.3841 15.9402 74.3841 -6.91818 GPRESSAVG: 48373500 -31.0434 -13.1927 15.9813 -13.2338 23.4207 75.1622 15.6644 74.0432 -4.89567 TIMING: 48373500 CPU: 64525.5, 0.00894894/step Wall: 64525.5, 0.00894893/step, 4.04318 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48373500 1962.4160 10283.0118 6874.3808 77.4848 -67569.0550 -721.2459 0.0000 0.0000 21910.9870 -27182.0205 309.6352 -49093.0074 -27008.3587 311.9219 55.8701 54.9901 311717.4624 -4.5122 -4.1728 PRESSURE: 48374000 -89.0466 -77.7503 -192.115 -77.7503 -485.948 366.815 -192.115 366.815 -513.043 GPRESSURE: 48374000 22.4682 -174.594 -144.132 -33.9866 -442.842 269.994 -181.122 436.571 -595.152 PRESSAVG: 48374000 37.2909 1.42957 71.3683 1.42957 -41.4652 56.4981 71.3683 56.4981 16.1498 GPRESSAVG: 48374000 36.3545 2.2983 69.7993 -0.640306 -42.2228 53.9548 70.3378 57.0856 16.5353 TIMING: 48374000 CPU: 64529.9, 0.00882344/step Wall: 64529.9, 0.00882345/step, 3.98526 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48374000 1882.9873 10412.6748 6872.3193 83.9367 -67705.6383 -746.3813 0.0000 0.0000 22110.1630 -27089.9384 312.4499 -49200.1015 -26909.5965 310.8491 -362.6792 -338.5088 310051.9739 3.9918 3.5557 PRESSURE: 48374500 71.7371 467.158 -34.8052 467.158 583.916 -530.347 -34.8052 -530.347 684.852 GPRESSURE: 48374500 98.5051 223.571 -30.4233 495.527 564.24 -500.15 134.091 -246.382 765.571 PRESSAVG: 48374500 55.1846 67.1267 33.7222 67.1267 -16.2844 83.35 33.7222 83.35 20.0712 GPRESSAVG: 48374500 55.4129 64.5301 33.7504 68.3475 -13.7846 83.7065 32.7548 82.1843 19.3122 TIMING: 48374500 CPU: 64534.3, 0.00887235/step Wall: 64534.3, 0.00887235/step, 4.00611 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48374500 1834.9252 10441.4264 6805.7755 78.0501 -67769.5629 -453.2551 0.0000 0.0000 21866.0335 -27196.6073 309.0000 -49062.6408 -27016.3700 311.6653 446.8352 476.1055 311143.2280 19.6571 20.3135 LDB: ============= START OF LOAD BALANCING ============== 64539.8 LDB: ============== END OF LOAD BALANCING =============== 64539.8 LDB: =============== DONE WITH MIGRATION ================ 64539.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64540.2 LDB: Largest compute 72 load 0.038824 is 13.0% of average load 0.299052 LDB: Average compute 0.011327 is 3.8% of average load 0.299052 LDB: TIME 64540.2 LOAD: AVG 0.299052 MAX 0.319957 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64540.2 LOAD: AVG 0.299052 MAX 0.319957 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64540.2 LOAD: AVG 0.299052 MAX 0.31618 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64540.2 LDB: =============== DONE WITH MIGRATION ================ 64540.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48375000 WRITING COORDINATES TO RESTART FILE AT STEP 48375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48375000 -311.145 -327.343 -100.783 -327.343 -537.542 162.427 -100.783 162.427 -138.141 GPRESSURE: 48375000 -279.14 63.8032 83.4752 -276.555 -495.398 105.299 -42.5736 67.7378 -35.9 PRESSAVG: 48375000 40.7652 77.2977 55.3783 77.2977 10.9436 57.7547 55.3783 57.7547 18.2732 GPRESSAVG: 48375000 39.905 77.8939 57.2557 76.3661 9.0348 57.4765 54.3867 56.3229 19.8326 TIMING: 48375000 CPU: 64538.8, 0.00894644/step Wall: 64538.8, 0.00894644/step, 4.03833 hours remaining, 3763.257812 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: 48375000 1835.3784 10400.1251 6833.1575 79.4523 -67645.7697 -655.2851 0.0000 0.0000 22068.3617 -27084.5797 311.8592 -49152.9415 -26908.2088 310.8524 -328.9427 -270.1458 311084.0410 23.3274 22.9241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48375000 PRESSURE: 48375500 392.963 31.0928 -469.581 31.0928 197.717 -233.554 -469.581 -233.554 238.46 GPRESSURE: 48375500 432.781 1.41174 -214.9 -118.03 379.855 -294.315 -592.258 -263.433 146.212 PRESSAVG: 48375500 6.86622 17.52 51.2453 17.52 28.7845 22.1125 51.2453 22.1125 13.3023 GPRESSAVG: 48375500 8.88726 14.5697 49.8353 16.5887 29.5385 22.8566 51.3297 24.0562 13.7843 TIMING: 48375500 CPU: 64543.2, 0.00884687/step Wall: 64543.2, 0.00884687/step, 3.99215 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48375500 1853.4179 10254.4527 6857.0116 72.5386 -67568.6649 -701.1041 0.0000 0.0000 22073.6143 -27158.7339 311.9334 -49232.3482 -26986.6162 311.2102 276.3800 319.6158 310708.9240 16.3177 17.4034 PRESSURE: 48376000 -98.3611 144.399 -227.316 144.399 -191.324 -115.829 -227.316 -115.829 -81.9445 GPRESSURE: 48376000 -117.166 22.5799 -289.333 140.751 -116.158 -129.847 -210.6 -203.609 -30.7618 PRESSAVG: 48376000 36.184 45.6649 -20.331 45.6649 -42.9224 -6.44377 -20.331 -6.44377 -10.2063 GPRESSAVG: 48376000 33.5571 44.9024 -19.8551 45.9435 -43.2245 -6.21975 -20.1494 -7.80299 -10.5157 TIMING: 48376000 CPU: 64547.7, 0.00884841/step Wall: 64547.7, 0.00884841/step, 3.99162 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48376000 1856.2389 10330.0959 6856.0533 84.6895 -67723.7492 -561.6457 0.0000 0.0000 22089.9354 -27068.3821 312.1640 -49158.3175 -26892.4722 310.7169 -123.8766 -88.0286 310507.1174 -5.6482 -6.7277 PRESSURE: 48376500 -324.557 54.1305 -101.898 54.1305 159.059 -216.849 -101.898 -216.849 140.838 GPRESSURE: 48376500 -133.101 158.544 144.668 162.28 47.9522 -362.559 179.199 -87.5909 58.3528 PRESSAVG: 48376500 -8.84616 53.0028 3.09196 53.0028 43.6221 -97.0077 3.09196 -97.0077 15.4272 GPRESSAVG: 48376500 -8.30824 53.3477 3.31557 53.2427 43.8452 -97.6978 4.10238 -97.4081 15.1075 TIMING: 48376500 CPU: 64552.1, 0.00894711/step Wall: 64552.1, 0.00894711/step, 4.0349 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48376500 1859.1208 10362.8164 6836.0201 79.5546 -67711.5017 -602.3300 0.0000 0.0000 22166.7552 -27009.5648 313.2496 -49176.3200 -26849.6108 311.8053 -8.2202 -8.9320 310102.7146 16.7344 16.8815 LDB: ============= START OF LOAD BALANCING ============== 64554.1 LDB: ============== END OF LOAD BALANCING =============== 64554.1 LDB: =============== DONE WITH MIGRATION ================ 64554.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64554.4 LDB: Largest compute 2533 load 0.042086 is 14.0% of average load 0.300106 LDB: Average compute 0.011403 is 3.8% of average load 0.300106 LDB: TIME 64554.4 LOAD: AVG 0.300106 MAX 0.317788 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64554.4 LOAD: AVG 0.300106 MAX 0.317788 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64554.4 LOAD: AVG 0.300106 MAX 0.317788 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64554.4 LDB: =============== DONE WITH MIGRATION ================ 64554.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48377000 -315.115 -59.3158 -99.6123 -59.3158 47.7709 -179.01 -99.6123 -179.01 -506.912 GPRESSURE: 48377000 -387.213 -166.522 -201.188 -69.9112 105.522 -120.38 74.0684 -304.731 -419.314 PRESSAVG: 48377000 0.364219 44.1716 -46.6576 44.1716 -4.12425 -79.0086 -46.6576 -79.0086 -14.0851 GPRESSAVG: 48377000 2.65554 46.4765 -46.3247 44.4231 -3.44148 -78.9335 -47.8639 -79.4372 -12.4704 TIMING: 48377000 CPU: 64556.6, 0.00889194/step Wall: 64556.6, 0.00889194/step, 4.00878 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48377000 1879.8013 10282.0740 6831.6899 83.2951 -67766.1269 -553.1029 0.0000 0.0000 21768.6409 -27473.7287 307.6237 -49242.3695 -27302.3320 309.2902 -258.0854 -233.6685 309033.3632 -5.9484 -4.4188 PRESSURE: 48377500 -222.14 391.542 131.136 391.542 -384.122 -89.9706 131.136 -89.9706 18.6218 GPRESSURE: 48377500 -351.614 291.034 235.52 353.274 -167.475 -226.414 -131.118 231.016 -10.4412 PRESSAVG: 48377500 -23.9107 99.3071 27.767 99.3071 -15.8116 -78.1054 27.767 -78.1054 -44.6317 GPRESSAVG: 48377500 -21.3504 97.6892 28.6911 98.4915 -14.3698 -79.2199 27.1474 -77.9149 -45.8223 TIMING: 48377500 CPU: 64561, 0.00884062/step Wall: 64561, 0.00884062/step, 3.98442 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48377500 1867.2253 10346.7626 6819.4263 82.7183 -67817.2002 -667.6915 0.0000 0.0000 22005.7375 -27363.0217 310.9742 -49368.7592 -27185.7514 309.8824 -195.8803 -176.5100 310371.0088 -28.1180 -27.1809 PRESSURE: 48378000 -535.354 273.77 187.571 273.77 -166.065 105.03 187.571 105.03 -37.5884 GPRESSURE: 48378000 -467.654 410.189 236.289 170.904 -241.69 203.886 294.54 -94.1994 25.0935 PRESSAVG: 48378000 79.5021 32.4892 68.5113 32.4892 -12.3231 -16.2538 68.5113 -16.2538 -34.8041 GPRESSAVG: 48378000 79.8026 31.2039 68.091 32.1362 -10.7899 -14.1857 68.7747 -16.6261 -36.0748 TIMING: 48378000 CPU: 64565.4, 0.00884118/step Wall: 64565.4, 0.00884118/step, 3.98344 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48378000 1863.9507 10370.7277 6802.7813 97.9048 -67693.6165 -616.7804 0.0000 0.0000 21847.6927 -27327.3397 308.7408 -49175.0323 -27154.8916 309.7934 -246.3356 -228.0833 311741.5412 10.7916 10.9793 LDB: ============= START OF LOAD BALANCING ============== 64568.2 LDB: ============== END OF LOAD BALANCING =============== 64568.2 LDB: =============== DONE WITH MIGRATION ================ 64568.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64568.6 LDB: Largest compute 280 load 0.039712 is 13.3% of average load 0.298202 LDB: Average compute 0.011315 is 3.8% of average load 0.298202 LDB: TIME 64568.6 LOAD: AVG 0.298202 MAX 0.322581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64568.6 LOAD: AVG 0.298202 MAX 0.322581 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64568.6 LOAD: AVG 0.298202 MAX 0.316043 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64568.6 LDB: =============== DONE WITH MIGRATION ================ 64568.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48378500 -114.607 251.57 74.0921 251.57 90.2349 23.1659 74.0921 23.1659 -378.918 GPRESSURE: 48378500 -139.949 299.016 134.248 266.069 84.1954 90.5435 -0.198317 38.6054 -313.712 PRESSAVG: 48378500 32.2708 69.8535 38.5079 69.8535 3.46868 -51.8323 38.5079 -51.8323 -25.9889 GPRESSAVG: 48378500 32.7159 69.4747 38.4472 68.9432 2.24161 -50.1919 37.2735 -52.76 -23.8175 TIMING: 48378500 CPU: 64569.8, 0.00883265/step Wall: 64569.8, 0.00883265/step, 3.97837 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48378500 1895.5654 10310.6152 6842.2384 73.6176 -67694.4798 -790.9195 0.0000 0.0000 22048.0742 -27315.2885 311.5725 -49363.3628 -27132.1826 310.1833 -134.4301 -123.1553 311235.1288 3.2502 3.7133 PRESSURE: 48379000 688.685 56.4238 523.34 56.4238 379.158 168.151 523.34 168.151 276.831 GPRESSURE: 48379000 726.43 -119.296 486.2 -40.6835 401.599 107.561 588.363 -36.929 300.09 PRESSAVG: 48379000 45.4524 73.9569 19.3656 73.9569 -24.1726 -15.1893 19.3656 -15.1893 14.6147 GPRESSAVG: 48379000 45.3922 76.5226 17.2368 74.4515 -23.0181 -18.7939 20.0325 -15.4478 14.2135 TIMING: 48379000 CPU: 64574.3, 0.00892297/step Wall: 64574.3, 0.00892297/step, 4.01781 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48379000 1909.1742 10288.3789 6818.8656 90.3127 -67912.2569 -433.5510 0.0000 0.0000 22021.8845 -27217.1919 311.2024 -49239.0764 -27038.1280 310.4242 448.2249 476.0396 311074.8691 11.9648 12.1959 PRESSURE: 48379500 33.4603 378.595 -35.5399 378.595 -103.764 -293.828 -35.5399 -293.828 -46.3034 GPRESSURE: 48379500 254.395 389.424 -83.2373 214.778 -126.72 -293.759 -28.0707 -216.363 -234.439 PRESSAVG: 48379500 28.4507 73.1331 33.7498 73.1331 7.96541 -37.3085 33.7498 -37.3085 -4.07024 GPRESSAVG: 48379500 29.4022 72.8065 31.8071 72.8336 8.10203 -37.2028 33.9756 -36.0485 -3.74196 TIMING: 48379500 CPU: 64578.7, 0.00885418/step Wall: 64578.7, 0.00885418/step, 3.98561 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48379500 1899.6221 10339.5152 6878.1938 87.4681 -67910.7919 -442.2389 0.0000 0.0000 22062.0546 -27086.1770 311.7700 -49148.2316 -26919.8182 311.6697 -38.8691 -35.5881 311787.7685 10.7819 11.2541 LDB: ============= START OF LOAD BALANCING ============== 64582.5 LDB: ============== END OF LOAD BALANCING =============== 64582.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64582.5 LDB: ============= START OF LOAD BALANCING ============== 64582.8 LDB: Largest compute 280 load 0.043074 is 14.4% of average load 0.299079 LDB: Average compute 0.011315 is 3.8% of average load 0.299079 LDB: TIME 64582.8 LOAD: AVG 0.299079 MAX 0.328739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64582.9 LOAD: AVG 0.299079 MAX 0.328739 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64582.9 LOAD: AVG 0.299079 MAX 0.315451 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64582.9 LDB: =============== DONE WITH MIGRATION ================ 64582.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48380000 WRITING COORDINATES TO RESTART FILE AT STEP 48380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48380000 399.785 -0.816087 17.655 -0.816087 -99.8832 -149.632 17.655 -149.632 -265.599 GPRESSURE: 48380000 379.216 31.5081 57.4185 107.639 -129.687 -130.114 75.9107 -75.7978 -161.954 PRESSAVG: 48380000 54.2922 3.50357 -14.9107 3.50357 -101.052 -8.99847 -14.9107 -8.99847 -42.0402 GPRESSAVG: 48380000 53.3891 4.46354 -14.8842 2.77785 -101.193 -6.83803 -15.9149 -11.166 -42.1122 TIMING: 48380000 CPU: 64583.2, 0.00893969/step Wall: 64583.2, 0.00893969/step, 4.02286 hours remaining, 3763.257812 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: 48380000 1892.7527 10276.8979 6922.8069 71.4788 -67827.2364 -512.1908 0.0000 0.0000 21651.0396 -27524.4512 305.9618 -49175.4908 -27359.3540 309.3724 11.4341 29.1918 313017.6837 -29.6000 -29.9720 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48380000 PRESSURE: 48380500 -593.375 -44.0202 -148.941 -44.0202 -411.737 -24.8394 -148.941 -24.8394 -14.3045 GPRESSURE: 48380500 -540.506 -81.0132 -124.853 -116.801 -292.598 229.323 189.595 -146.101 -96.4624 PRESSAVG: 48380500 26.7208 41.2568 0.190131 41.2568 -49.9662 -13.0318 0.190131 -13.0318 11.9502 GPRESSAVG: 48380500 26.7252 39.908 1.24328 43.2669 -48.5934 -14.7011 -0.136712 -11.0217 11.1648 TIMING: 48380500 CPU: 64587.6, 0.00882575/step Wall: 64587.6, 0.00882575/step, 3.97036 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48380500 1883.6377 10230.0966 6855.2786 87.2056 -67845.7914 -601.6725 0.0000 0.0000 21843.2413 -27548.0040 308.6779 -49391.2453 -27379.2695 309.1893 -339.8056 -309.8554 312593.3068 -3.7651 -3.5678 PRESSURE: 48381000 -34.9036 361.97 -436.052 361.97 312.182 -27.1012 -436.052 -27.1012 -463.307 GPRESSURE: 48381000 -132.432 336.368 -251.692 210.269 296.582 -61.5111 -310.039 -154.978 -303.933 PRESSAVG: 48381000 31.9255 43.0585 17.7853 43.0585 -34.5238 22.4405 17.7853 22.4405 20.7178 GPRESSAVG: 48381000 33.3456 43.0358 18.7309 43.2499 -36.7872 23.5544 17.951 21.3176 21.8528 TIMING: 48381000 CPU: 64592, 0.00885706/step Wall: 64592, 0.00885706/step, 3.98322 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48381000 1804.2301 10233.4950 6788.4252 91.8524 -68023.2458 -426.7639 0.0000 0.0000 21954.5754 -27577.4317 310.2512 -49532.0071 -27406.1109 308.8060 -62.0097 -46.5945 312944.5043 6.0398 6.1371 LDB: ============= START OF LOAD BALANCING ============== 64596.6 LDB: ============== END OF LOAD BALANCING =============== 64596.6 LDB: =============== DONE WITH MIGRATION ================ 64596.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64597 LDB: Largest compute 280 load 0.040816 is 13.6% of average load 0.299760 LDB: Average compute 0.011335 is 3.8% of average load 0.299760 LDB: TIME 64597 LOAD: AVG 0.29976 MAX 0.319536 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64597 LOAD: AVG 0.29976 MAX 0.319536 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64597 LOAD: AVG 0.29976 MAX 0.317196 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64597 LDB: =============== DONE WITH MIGRATION ================ 64597 Info: useSync: 1 useProxySync: 0 PRESSURE: 48381500 -142.964 -227.725 257.66 -227.725 65.3109 21.6897 257.66 21.6897 -183.161 GPRESSURE: 48381500 -193.789 -128.63 85.7983 -506.578 84.1989 -86.5478 165.645 70.7738 -149.852 PRESSAVG: 48381500 105.136 23.6804 40.39 23.6804 -124.147 -5.7018 40.39 -5.7018 -12.3731 GPRESSAVG: 48381500 106.291 23.7409 41.0942 21.9948 -123.963 -4.00779 37.1388 -5.93228 -10.1068 TIMING: 48381500 CPU: 64596.5, 0.00886593/step Wall: 64596.5, 0.00886593/step, 3.98597 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48381500 1861.8585 10300.2875 6833.6416 87.5503 -67586.5166 -607.0079 0.0000 0.0000 21708.8767 -27401.3098 306.7791 -49110.1865 -27223.8306 308.7640 -86.9380 -86.4808 313660.2899 -10.4614 -9.2595 PRESSURE: 48382000 -58.6691 61.813 -11.1368 61.813 -235.835 -284.537 -11.1368 -284.537 -207.349 GPRESSURE: 48382000 -47.1728 -35.2177 106.938 -136.125 -250.888 -217.777 -193.053 -283.69 -270.764 PRESSAVG: 48382000 30.6613 33.6945 6.16403 33.6945 -44.709 50.8415 6.16403 50.8415 4.27191 GPRESSAVG: 48382000 31.4619 33.2991 5.33766 34.559 -43.5166 50.3558 7.18773 49.1298 2.97151 TIMING: 48382000 CPU: 64600.9, 0.00877702/step Wall: 64600.9, 0.00877702/step, 3.94478 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48382000 1909.2943 10395.8929 6855.6850 85.8553 -67743.4332 -679.8407 0.0000 0.0000 21908.7103 -27267.8360 309.6030 -49176.5463 -27099.0296 309.4599 -167.2842 -189.6081 312573.4581 -3.2586 -3.0277 PRESSURE: 48382500 74.8882 42.9151 -27.2077 42.9151 -111.244 -129.424 -27.2077 -129.424 -127.578 GPRESSURE: 48382500 16.7157 120.547 -40.1153 155.48 -67.637 3.48905 -196.346 -140.92 -57.2266 PRESSAVG: 48382500 -20.9724 9.58673 -23.5306 9.58673 30.4679 7.9308 -23.5306 7.9308 -3.33351 GPRESSAVG: 48382500 -22.8421 6.55473 -23.6041 9.65611 30.5222 8.10226 -24.04 7.21281 -3.16682 TIMING: 48382500 CPU: 64605.3, 0.0088654/step Wall: 64605.3, 0.0088654/step, 3.98327 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48382500 1866.6903 10255.4418 6886.1372 87.8579 -67436.9920 -809.5418 0.0000 0.0000 21867.6490 -27282.7575 309.0228 -49150.4065 -27105.5472 310.0449 -54.6447 -36.0493 312031.6344 2.0540 1.5044 LDB: ============= START OF LOAD BALANCING ============== 64610.8 LDB: ============== END OF LOAD BALANCING =============== 64610.8 LDB: =============== DONE WITH MIGRATION ================ 64610.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64611.1 LDB: Largest compute 280 load 0.041550 is 13.9% of average load 0.298168 LDB: Average compute 0.011328 is 3.8% of average load 0.298168 LDB: TIME 64611.1 LOAD: AVG 0.298168 MAX 0.324394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64611.1 LOAD: AVG 0.298168 MAX 0.324394 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64611.1 LOAD: AVG 0.298168 MAX 0.315931 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64611.1 LDB: =============== DONE WITH MIGRATION ================ 64611.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48383000 -438.047 -214.018 61.0737 -214.018 33.5933 60.1226 61.0737 60.1226 232.435 GPRESSURE: 48383000 -399.079 -320.035 113.893 -178.129 158.042 40.9316 54.2106 194.018 144.027 PRESSAVG: 48383000 11.2818 -2.07904 26.8527 -2.07904 -12.9167 -9.85519 26.8527 -9.85519 34.4091 GPRESSAVG: 48383000 10.5974 -2.18374 26.5062 -1.41333 -13.7716 -10.6271 27.3669 -9.29085 35.2696 TIMING: 48383000 CPU: 64609.7, 0.00889306/step Wall: 64609.7, 0.00889305/step, 3.99446 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48383000 1862.0553 10337.0153 6897.3131 81.1293 -67709.8818 -675.8192 0.0000 0.0000 22163.9743 -27044.2136 313.2103 -49208.1879 -26868.6269 311.3435 -57.3395 -32.3368 311581.9905 10.9247 10.6985 PRESSURE: 48383500 283.694 539.484 25.0692 539.484 -279.263 -14.4887 25.0692 -14.4887 -61.8045 GPRESSURE: 48383500 301.189 436.423 13.7739 615.2 -178.698 142.028 -122.732 196.075 -118.317 PRESSAVG: 48383500 53.8408 4.21358 -29.6369 4.21358 -56.6502 -29.2142 -29.6369 -29.2142 10.5482 GPRESSAVG: 48383500 57.1656 2.68392 -29.656 5.00766 -55.5452 -29.5029 -30.1177 -31.8379 12.1085 TIMING: 48383500 CPU: 64614.2, 0.00888524/step Wall: 64614.2, 0.00888524/step, 3.98972 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48383500 1902.9563 10389.2043 6839.3705 85.0553 -67735.3288 -699.9900 0.0000 0.0000 22112.3389 -27106.3935 312.4806 -49218.7324 -26931.0254 311.4165 -19.1245 1.3914 311697.9912 2.5796 4.5763 PRESSURE: 48384000 -18.0225 -186.863 246.126 -186.863 -121.665 -90.0884 246.126 -90.0884 -42.7876 GPRESSURE: 48384000 10.4698 40.932 288.787 -199.513 -47.4964 -25.0719 312.131 9.70736 -83.1999 PRESSAVG: 48384000 22.8511 37.3636 110.333 37.3636 -5.68004 -37.2048 110.333 -37.2048 1.49742 GPRESSAVG: 48384000 23.202 38.302 109.396 37.4598 -5.09659 -38.0202 109.164 -35.9861 2.19488 TIMING: 48384000 CPU: 64618.6, 0.00891575/step Wall: 64618.6, 0.00891575/step, 4.00218 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48384000 1865.5697 10317.5500 6883.5341 84.1068 -67892.8812 -474.7137 0.0000 0.0000 21862.5552 -27354.2790 308.9508 -49216.8343 -27192.3510 309.8821 -60.8250 -40.0755 311784.1666 6.2228 6.7668 PRESSURE: 48384500 -399.396 347.342 -99.5165 347.342 83.0991 84.0329 -99.5165 84.0329 -279.892 GPRESSURE: 48384500 -407.795 248.68 -38.0296 98.8143 69.9654 -8.65493 -179.031 128.835 -189.931 PRESSAVG: 48384500 -35.9451 -17.8649 22.3878 -17.8649 -21.5968 -9.1962 22.3878 -9.1962 -7.97417 GPRESSAVG: 48384500 -34.7225 -18.491 22.752 -17.4891 -22.2758 -9.77552 23.7971 -11.213 -8.86084 TIMING: 48384500 CPU: 64623.1, 0.00883111/step Wall: 64623.1, 0.00883111/step, 3.96296 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48384500 1828.4154 10496.6947 6836.4375 92.5310 -67552.0709 -731.2832 0.0000 0.0000 21943.9622 -27085.3133 310.1012 -49029.2755 -26911.5785 310.3780 -198.7297 -175.9202 312351.1590 -21.8387 -21.9531 LDB: ============= START OF LOAD BALANCING ============== 64625 LDB: ============== END OF LOAD BALANCING =============== 64625 LDB: =============== DONE WITH MIGRATION ================ 64625 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64625.4 LDB: Largest compute 280 load 0.043609 is 14.6% of average load 0.298742 LDB: Average compute 0.011298 is 3.8% of average load 0.298742 LDB: TIME 64625.4 LOAD: AVG 0.298742 MAX 0.327647 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64625.4 LOAD: AVG 0.298742 MAX 0.327647 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64625.4 LOAD: AVG 0.298742 MAX 0.315921 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64625.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64625.4 WRITING COORDINATES TO DCD FILE AT STEP 48385000 WRITING COORDINATES TO RESTART FILE AT STEP 48385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48385000 -485.016 262.88 166.036 262.88 -309.394 -92.79 166.036 -92.79 -493.759 GPRESSURE: 48385000 -224.738 210.082 154.626 355.135 -322.844 -25.8321 272.353 -203.672 -634.691 PRESSAVG: 48385000 25.2385 44.454 12.2926 44.454 -30.715 4.67169 12.2926 4.67169 -11.5216 GPRESSAVG: 48385000 25.3044 44.2975 13.5539 45.2883 -30.0856 5.20196 11.6516 4.05685 -9.47715 TIMING: 48385000 CPU: 64627.5, 0.00896864/step Wall: 64627.5, 0.00896864/step, 4.02343 hours remaining, 3763.257812 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: 48385000 1911.2047 10288.2395 6844.5751 85.5693 -67653.1392 -708.2396 0.0000 0.0000 21875.2334 -27356.5569 309.1300 -49231.7903 -27182.6797 309.9197 -429.3897 -394.0910 311536.6534 -5.6660 -4.7528 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48385000 PRESSURE: 48385500 458.397 237.701 -147.599 237.701 131.935 -234.461 -147.599 -234.461 138.161 GPRESSURE: 48385500 361.923 112.276 -279.055 311.72 296.701 29.072 -264.761 -255.596 116.075 PRESSAVG: 48385500 41.7038 41.0582 37.9397 41.0582 -28.1525 25.3127 37.9397 25.3127 -4.92631 GPRESSAVG: 48385500 43.1924 41.0219 36.1935 42.403 -29.5375 26.4305 40.3236 24.7472 -7.34534 TIMING: 48385500 CPU: 64632, 0.00895361/step Wall: 64632, 0.00895361/step, 4.01544 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48385500 1891.9047 10217.3756 6874.8419 96.9417 -67655.5037 -707.2874 0.0000 0.0000 22017.2002 -27264.5271 311.1362 -49281.7273 -27095.8061 309.6913 242.8312 258.2330 310683.7606 2.8750 2.1032 PRESSURE: 48386000 37.5445 -321.902 -475.137 -321.902 -220.201 -273.691 -475.137 -273.691 -21.9988 GPRESSURE: 48386000 64.2877 -289.763 -530.87 -134.649 -275.604 -349.451 -351.321 -326.619 0.611642 PRESSAVG: 48386000 82.1091 20.1144 33.5026 20.1144 -92.651 -25.5143 33.5026 -25.5143 -45.3879 GPRESSAVG: 48386000 81.4895 19.383 35.1999 20.2495 -91.6213 -24.8398 34.2116 -25.9446 -44.5988 TIMING: 48386000 CPU: 64636.4, 0.00881656/step Wall: 64636.4, 0.00881656/step, 3.95276 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48386000 1798.7187 10139.2780 6902.9584 83.8271 -67611.8820 -700.3524 0.0000 0.0000 22141.1923 -27246.2599 312.8884 -49387.4522 -27063.5190 311.0285 -68.2185 -70.2350 313342.0814 -18.6433 -18.2436 LDB: ============= START OF LOAD BALANCING ============== 64639.3 LDB: ============== END OF LOAD BALANCING =============== 64639.3 LDB: =============== DONE WITH MIGRATION ================ 64639.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64639.6 LDB: Largest compute 280 load 0.037888 is 12.7% of average load 0.298582 LDB: Average compute 0.011311 is 3.8% of average load 0.298582 LDB: TIME 64639.6 LOAD: AVG 0.298582 MAX 0.328051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64639.6 LOAD: AVG 0.298582 MAX 0.328051 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64639.6 LOAD: AVG 0.298582 MAX 0.316114 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64639.6 LDB: =============== DONE WITH MIGRATION ================ 64639.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48386500 296.826 365.414 -36.7062 365.414 598.312 -24.7479 -36.7062 -24.7479 -165.124 GPRESSURE: 48386500 471.087 519.982 -158.555 390.239 508.822 -57.9509 -28.2664 -0.411121 -156.729 PRESSAVG: 48386500 20.0204 -43.7082 -62.5382 -43.7082 57.6966 -79.2759 -62.5382 -79.2759 -2.25325 GPRESSAVG: 48386500 21.1263 -43.1059 -61.6274 -43.7188 59.459 -78.9374 -63.6205 -80.2048 -3.30907 TIMING: 48386500 CPU: 64640.8, 0.00884442/step Wall: 64640.8, 0.00884442/step, 3.96402 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48386500 1831.9958 10431.3632 6799.4519 77.9823 -67959.6471 -419.2085 0.0000 0.0000 22071.0214 -27167.0411 311.8967 -49238.0624 -26996.9079 310.4126 243.3381 274.3932 312191.8596 25.1546 25.7588 PRESSURE: 48387000 -130.075 -262.169 -362.178 -262.169 180.279 -284.202 -362.178 -284.202 453.543 GPRESSURE: 48387000 159.258 -50.8796 -275.73 -281.266 -15.5783 -175.774 -59.7747 -251.433 427.518 PRESSAVG: 48387000 -15.0255 -34.9318 -4.99353 -34.9318 -9.46107 -3.93551 -4.99353 -3.93551 8.73639 GPRESSAVG: 48387000 -16.2942 -35.8195 -5.19253 -34.089 -6.64744 -4.15018 -5.20878 -6.08324 6.4654 TIMING: 48387000 CPU: 64645.2, 0.00880877/step Wall: 64645.2, 0.00880876/step, 3.94682 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48387000 1882.7009 10389.9301 6850.3752 98.3836 -67925.0920 -376.6942 0.0000 0.0000 21969.9515 -27110.4447 310.4685 -49080.3962 -26937.9472 310.8306 167.9157 190.3994 311062.0864 -5.2501 -5.4921 PRESSURE: 48387500 215.589 2.97453 244.978 2.97453 -327.294 36.0125 244.978 36.0125 -485.875 GPRESSURE: 48387500 163.863 -66.141 229.885 18.4545 -257.924 75.5963 -1.97289 68.4008 -454.726 PRESSAVG: 48387500 -13.4621 -6.55269 42.8533 -6.55269 25.9905 13.331 42.8533 13.331 27.2452 GPRESSAVG: 48387500 -13.0744 -5.80748 41.6982 -4.75116 26.981 10.5893 42.9673 14.5505 26.7051 TIMING: 48387500 CPU: 64649.6, 0.00879915/step Wall: 64649.6, 0.00879915/step, 3.94129 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48387500 1861.2586 10368.9176 6873.3284 81.4412 -67751.2457 -538.9765 0.0000 0.0000 21938.8141 -27166.4623 310.0285 -49105.2764 -26992.6051 310.2265 -199.1934 -182.9292 312147.5099 13.2579 13.5372 LDB: ============= START OF LOAD BALANCING ============== 64653.4 LDB: ============== END OF LOAD BALANCING =============== 64653.4 LDB: =============== DONE WITH MIGRATION ================ 64653.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64653.7 LDB: Largest compute 280 load 0.040254 is 13.4% of average load 0.299559 LDB: Average compute 0.011357 is 3.8% of average load 0.299559 LDB: TIME 64653.7 LOAD: AVG 0.299559 MAX 0.328325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64653.7 LOAD: AVG 0.299559 MAX 0.328325 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64653.7 LOAD: AVG 0.299559 MAX 0.316771 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64653.7 LDB: =============== DONE WITH MIGRATION ================ 64653.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48388000 913.119 13.2384 -204.037 13.2384 369.163 -59.2949 -204.037 -59.2949 -336.774 GPRESSURE: 48388000 782.402 123.636 5.78199 146.101 374.616 -48.5859 -137.414 55.2657 -229.139 PRESSAVG: 48388000 -56.8029 -23.9378 -38.3727 -23.9378 26.9956 94.0978 -38.3727 94.0978 7.86377 GPRESSAVG: 48388000 -56.0417 -22.342 -39.5562 -23.3385 27.7017 94.0198 -37.637 94.1535 6.97416 TIMING: 48388000 CPU: 64654.1, 0.00884614/step Wall: 64654.1, 0.00884615/step, 3.96111 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48388000 1881.7962 10383.4674 6909.4341 78.8861 -68067.7156 -337.7250 0.0000 0.0000 21862.7599 -27289.0970 308.9537 -49151.8569 -27118.1595 310.5085 315.1690 309.2928 311033.8093 -7.3145 -7.1219 PRESSURE: 48388500 4.60455 -911.838 200.452 -911.838 -685.358 405.354 200.452 405.354 -104.232 GPRESSURE: 48388500 -122.634 -737.122 184.984 -727.265 -693.377 321.462 90.1504 223.615 46.0834 PRESSAVG: 48388500 10.567 -21.1607 -21.8884 -21.1607 -70.0333 48.5269 -21.8884 48.5269 35.2093 GPRESSAVG: 48388500 10.1255 -21.946 -22.1153 -20.0119 -67.8074 50.5437 -22.8923 46.8641 34.0762 TIMING: 48388500 CPU: 64658.5, 0.00890611/step Wall: 64658.5, 0.00890611/step, 3.98672 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48388500 1859.9432 10339.9102 6855.0071 82.7569 -67957.7040 -592.1598 0.0000 0.0000 21998.1642 -27414.0821 310.8672 -49412.2463 -27228.1500 310.2570 -261.6618 -256.6426 312017.8200 -8.0857 -7.8686 PRESSURE: 48389000 -265.019 -371.049 34.4941 -371.049 -131.508 -392.669 34.4941 -392.669 -442.527 GPRESSURE: 48389000 -150.026 -98.6849 26.179 -149.004 -46.6518 -355.513 -155.088 -375.537 -474.526 PRESSAVG: 48389000 -34.7696 -49.4629 15.4927 -49.4629 21.871 33.8522 15.4927 33.8522 -4.77309 GPRESSAVG: 48389000 -34.8565 -48.6651 13.9949 -46.51 19.5644 32.3877 14.3147 36.0363 -5.31606 TIMING: 48389000 CPU: 64663, 0.00892168/step Wall: 64663, 0.00892168/step, 3.99245 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48389000 1942.9059 10308.2255 6848.3101 82.1133 -67737.7324 -661.2768 0.0000 0.0000 22064.3014 -27153.1531 311.8018 -49217.4545 -26986.0516 311.6305 -279.6848 -223.7346 312133.2077 -5.8906 -6.8694 LDB: ============= START OF LOAD BALANCING ============== 64667.6 LDB: ============== END OF LOAD BALANCING =============== 64667.6 LDB: =============== DONE WITH MIGRATION ================ 64667.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64667.9 LDB: Largest compute 280 load 0.043548 is 14.5% of average load 0.300229 LDB: Average compute 0.011328 is 3.8% of average load 0.300229 LDB: TIME 64667.9 LOAD: AVG 0.300229 MAX 0.324913 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64667.9 LOAD: AVG 0.300229 MAX 0.324913 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64667.9 LOAD: AVG 0.300229 MAX 0.318053 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64667.9 LDB: =============== DONE WITH MIGRATION ================ 64667.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48389500 -318.788 -245.351 35.8381 -245.351 463.788 -93.7426 35.8381 -93.7426 -561.484 GPRESSURE: 48389500 -224.148 -75.9428 75.5399 28.7169 281.062 -46.8008 -70.9428 36.5649 -452.624 PRESSAVG: 48389500 -30.8605 -59.1952 -40.353 -59.1952 7.48468 18.5373 -40.353 18.5373 9.3052 GPRESSAVG: 48389500 -28.8354 -58.0479 -40.5729 -60.6825 7.36864 18.3832 -38.8726 18.8958 8.17046 TIMING: 48389500 CPU: 64667.4, 0.00883436/step Wall: 64667.4, 0.00883437/step, 3.95215 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48389500 1865.9411 10318.2712 6855.4713 73.1616 -67617.5813 -633.0405 0.0000 0.0000 21976.9172 -27160.8593 310.5669 -49137.7765 -26973.2198 310.0180 -138.8278 -131.9032 311429.8632 -4.6902 -4.4321 WRITING COORDINATES TO DCD FILE AT STEP 48390000 WRITING COORDINATES TO RESTART FILE AT STEP 48390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48390000 -459.077 227.157 -148.275 227.157 323.273 91.2938 -148.275 91.2938 96.2516 GPRESSURE: 48390000 -469.512 226.142 -110.818 231.014 359.717 166.286 -20.4195 -49.0389 121.598 PRESSAVG: 48390000 11.3578 -51.1525 5.12849 -51.1525 -31.549 52.8413 5.12849 52.8413 -22.0649 GPRESSAVG: 48390000 10.6378 -52.0407 4.39496 -50.9422 -31.9117 51.7378 4.18614 49.6918 -21.7922 TIMING: 48390000 CPU: 64671.8, 0.00884023/step Wall: 64671.8, 0.00884023/step, 3.95355 hours remaining, 3763.257812 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: 48390000 1865.2580 10455.9092 6876.4269 79.6253 -67550.0634 -562.9728 0.0000 0.0000 21812.6008 -27023.2159 308.2449 -48835.8167 -26855.7415 310.4860 -13.1840 3.9343 310971.5673 -14.0854 -14.3554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48390000 PRESSURE: 48390500 418.338 -325.349 -140.727 -325.349 259.669 -73.8719 -140.727 -73.8719 -129.864 GPRESSURE: 48390500 455.731 -142.34 -237.912 -446.273 183.954 -2.01757 -95.1414 -91.3445 -25.3514 PRESSAVG: 48390500 -18.9788 -0.421355 8.99746 -0.421355 -9.90557 11.328 8.99746 11.328 -17.1635 GPRESSAVG: 48390500 -20.4932 0.317494 8.86166 0.0688157 -11.1288 11.5637 10.1209 12.662 -16.2943 TIMING: 48390500 CPU: 64676.3, 0.00886253/step Wall: 64676.3, 0.00886253/step, 3.96229 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48390500 1898.1110 10438.2116 6964.2086 80.0648 -67646.0472 -711.5116 0.0000 0.0000 21980.8586 -26996.1041 310.6226 -48976.9628 -26827.0473 311.2611 182.7145 204.7777 309772.3350 -15.3493 -15.9721 LDB: ============= START OF LOAD BALANCING ============== 64681.7 LDB: ============== END OF LOAD BALANCING =============== 64681.7 LDB: =============== DONE WITH MIGRATION ================ 64681.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64682.1 LDB: Largest compute 280 load 0.039003 is 13.0% of average load 0.300456 LDB: Average compute 0.011334 is 3.8% of average load 0.300456 LDB: TIME 64682.1 LOAD: AVG 0.300456 MAX 0.32033 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64682.1 LOAD: AVG 0.300456 MAX 0.32033 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64682.1 LOAD: AVG 0.300456 MAX 0.318461 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64682.1 LDB: =============== DONE WITH MIGRATION ================ 64682.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48391000 -41.1205 305.552 253.988 305.552 -349.498 226.851 253.988 226.851 -541.02 GPRESSURE: 48391000 -152.464 230.705 238.577 87.0731 -184.083 353.313 238.99 186.818 -570.524 PRESSAVG: 48391000 -61.2598 3.69526 -13.5144 3.69526 46.9333 9.86205 -13.5144 9.86205 34.7639 GPRESSAVG: 48391000 -61.8283 1.71145 -13.136 3.08799 47.4417 11.9825 -15.2295 9.42678 33.9242 TIMING: 48391000 CPU: 64680.7, 0.00888551/step Wall: 64680.7, 0.00888551/step, 3.97133 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48391000 1823.7162 10309.4391 6856.3654 76.3504 -67756.9428 -532.7735 0.0000 0.0000 22011.9411 -27211.9039 311.0619 -49223.8450 -27035.6707 311.1008 -310.5464 -302.3569 310857.0124 6.8125 6.5125 PRESSURE: 48391500 -260.612 -83.0942 334.307 -83.0942 -217.496 111.991 334.307 111.991 -591.981 GPRESSURE: 48391500 -223.021 -135.871 303.025 -77.2663 -222.679 34.9776 178.41 -23.5572 -553.922 PRESSAVG: 48391500 -29.7289 -22.3407 28.3036 -22.3407 50.0405 46.773 28.3036 46.773 13.7857 GPRESSAVG: 48391500 -29.876 -20.5366 30.1203 -21.3612 49.0605 45.6011 27.7519 48.9346 12.7667 TIMING: 48391500 CPU: 64685.1, 0.00884652/step Wall: 64685.1, 0.00884652/step, 3.95268 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48391500 1933.0529 10344.9821 6853.0541 77.9477 -67553.7143 -823.6322 0.0000 0.0000 21871.9444 -27296.3652 309.0835 -49168.3096 -27131.9925 309.9952 -356.6962 -333.2073 311409.4973 11.3658 10.6504 PRESSURE: 48392000 -241.582 -137.839 -49.626 -137.839 -411.921 196.146 -49.626 196.146 -141.191 GPRESSURE: 48392000 -282.452 -252.074 -84.9593 -160.612 -314.296 230.681 -82.9775 75.5916 -122.554 PRESSAVG: 48392000 -76.0869 1.1205 25.5003 1.1205 61.4545 17.1971 25.5003 17.1971 8.34 GPRESSAVG: 48392000 -77.9458 0.629742 26.9899 0.559709 61.4187 17.5333 25.2863 15.3894 8.61646 TIMING: 48392000 CPU: 64689.5, 0.00884873/step Wall: 64689.5, 0.00884873/step, 3.95243 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48392000 1858.9362 10443.4382 6878.2013 76.5898 -67815.9147 -629.1407 0.0000 0.0000 22020.7968 -27167.0930 311.1870 -49187.8898 -27002.3086 309.5799 -264.8980 -239.7675 312517.7937 -2.0975 -2.6369 PRESSURE: 48392500 -166.896 23.4757 -20.3666 23.4757 112.521 -86.9724 -20.3666 -86.9724 367.98 GPRESSURE: 48392500 -7.09091 177.951 -59.7247 -65.6166 161.424 -82.5626 -89.0673 -84.3403 203.492 PRESSAVG: 48392500 -27.9322 63.8255 30.3375 63.8255 -54.5354 18.1109 30.3375 18.1109 9.54545 GPRESSAVG: 48392500 -27.4326 64.8395 29.4599 62.6245 -54.2809 17.0268 32.0531 16.2545 8.23555 TIMING: 48392500 CPU: 64694, 0.00886592/step Wall: 64694, 0.00886592/step, 3.95888 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48392500 1890.3652 10409.7908 6896.3054 87.7513 -68044.1508 -455.4518 0.0000 0.0000 22040.0488 -27175.3412 311.4591 -49215.3899 -27008.9501 310.3851 104.5348 119.2751 310845.0775 -24.3074 -24.4927 LDB: ============= START OF LOAD BALANCING ============== 64695.9 LDB: ============== END OF LOAD BALANCING =============== 64695.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64695.9 LDB: ============= START OF LOAD BALANCING ============== 64696.3 LDB: Largest compute 280 load 0.041620 is 13.9% of average load 0.299438 LDB: Average compute 0.011352 is 3.8% of average load 0.299438 LDB: TIME 64696.3 LOAD: AVG 0.299438 MAX 0.323585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64696.3 LOAD: AVG 0.299438 MAX 0.323585 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64696.3 LOAD: AVG 0.299438 MAX 0.316899 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64696.3 LDB: =============== DONE WITH MIGRATION ================ 64696.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48393000 -605.94 -256.446 -219.294 -256.446 -121.141 256.934 -219.294 256.934 -794.285 GPRESSURE: 48393000 -491.796 -129.114 -399.843 -205.438 -270.321 142.504 -184.315 178.671 -670.733 PRESSAVG: 48393000 6.17327 -22.1432 -28.1368 -22.1432 1.3171 26.1401 -28.1368 26.1401 4.82178 GPRESSAVG: 48393000 2.5343 -25.1675 -29.4256 -20.4941 1.34068 25.8302 -25.6451 26.6538 4.07929 TIMING: 48393000 CPU: 64698.4, 0.00887267/step Wall: 64698.4, 0.00887267/step, 3.96066 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48393000 1921.1839 10361.1504 6864.4918 85.1250 -67735.7975 -717.1119 0.0000 0.0000 21972.7942 -27248.1642 310.5086 -49220.9584 -27081.7506 310.6533 -507.1219 -477.6170 310132.0030 4.1040 2.6514 PRESSURE: 48393500 418.805 94.4737 539.072 94.4737 91.4964 -100.668 539.072 -100.668 -63.0162 GPRESSURE: 48393500 418.895 118.103 503.25 -94.8462 193.75 -123.404 534.198 -63.6078 -113.212 PRESSAVG: 48393500 -23.7061 -9.66076 -28.9068 -9.66076 -21.7909 30.3898 -28.9068 30.3898 11.1374 GPRESSAVG: 48393500 -23.2949 -8.75009 -26.9353 -10.5052 -20.7495 30.2353 -30.2954 31.6944 12.6834 TIMING: 48393500 CPU: 64702.9, 0.00890567/step Wall: 64702.9, 0.00890567/step, 3.97416 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48393500 1858.0350 10229.5598 6862.8456 87.4801 -67824.6636 -566.7177 0.0000 0.0000 21956.7594 -27396.7016 310.2821 -49353.4610 -27225.5254 310.5829 149.0950 166.4777 309917.3857 -11.4532 -10.4537 PRESSURE: 48394000 370.586 61.3292 30.6904 61.3292 -131.563 176.218 30.6904 176.218 295.797 GPRESSURE: 48394000 432.184 -41.8555 -27.058 132.205 -90.4037 186.426 23.3637 -33.9663 240.016 PRESSAVG: 48394000 33.9998 58.7023 -58.8691 58.7023 0.711742 35.1484 -58.8691 35.1484 -0.0608864 GPRESSAVG: 48394000 36.0815 59.6136 -60.6052 57.9845 0.049081 33.9944 -59.3902 36.9263 0.419622 TIMING: 48394000 CPU: 64707.4, 0.00900854/step Wall: 64707.4, 0.00900854/step, 4.01881 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48394000 1838.8563 10234.5570 6837.4606 88.2770 -67720.9410 -639.6347 0.0000 0.0000 21825.4374 -27535.9874 308.4263 -49361.4248 -27361.2227 308.5033 178.2732 193.9319 309744.2034 11.5502 12.1834 LDB: ============= START OF LOAD BALANCING ============== 64710.2 LDB: ============== END OF LOAD BALANCING =============== 64710.2 LDB: =============== DONE WITH MIGRATION ================ 64710.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64710.6 LDB: Largest compute 109 load 0.041405 is 13.9% of average load 0.298889 LDB: Average compute 0.011369 is 3.8% of average load 0.298889 LDB: TIME 64710.6 LOAD: AVG 0.298889 MAX 0.326496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64710.6 LOAD: AVG 0.298889 MAX 0.326496 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64710.6 LOAD: AVG 0.298889 MAX 0.316595 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64710.6 LDB: =============== DONE WITH MIGRATION ================ 64710.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48394500 254.836 415.281 352.826 415.281 46.389 -291.456 352.826 -291.456 622.976 GPRESSURE: 48394500 257.315 465.089 375.914 396.298 190.294 -376.227 496.014 -277.437 539.83 PRESSAVG: 48394500 -22.3977 -40.4642 -29.4164 -40.4642 25.5577 -23.0026 -29.4164 -23.0026 -2.0175 GPRESSAVG: 48394500 -24.9392 -41.4704 -30.3222 -39.9956 24.3678 -23.7597 -29.8498 -22.1849 -0.428551 TIMING: 48394500 CPU: 64711.9, 0.00896851/step Wall: 64711.9, 0.00896851/step, 3.99971 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48394500 1896.7714 10420.2431 6824.9723 79.7435 -67857.7949 -441.3802 0.0000 0.0000 21888.5075 -27188.9373 309.3176 -49077.4448 -27025.2864 309.5164 308.0670 329.1465 310490.3896 0.3808 -0.3333 WRITING COORDINATES TO DCD FILE AT STEP 48395000 WRITING COORDINATES TO RESTART FILE AT STEP 48395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48395000 110.757 499.514 178.665 499.514 -569.804 -106.281 178.665 -106.281 -327.583 GPRESSURE: 48395000 55.2592 367.294 170.215 472.652 -528.847 -254.93 26.9548 -134.601 -355.418 PRESSAVG: 48395000 -3.05662 20.9668 20.7808 20.9668 -15.8626 -38.1773 20.7808 -38.1773 -3.89939 GPRESSAVG: 48395000 -3.02016 20.9041 21.1437 21.2556 -16.6765 -39.3868 21.0828 -37.4974 -3.75618 TIMING: 48395000 CPU: 64716.3, 0.00898255/step Wall: 64716.3, 0.00898255/step, 4.00472 hours remaining, 3763.257812 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: 48395000 1942.8355 10319.9252 6790.0217 81.7258 -67678.0136 -730.9199 0.0000 0.0000 22013.0070 -27261.4183 311.0769 -49274.4253 -27088.8841 310.1767 -262.2103 -276.3352 312131.3367 -7.6062 -7.8176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48395000 PRESSURE: 48395500 174.296 -31.4471 79.7357 -31.4471 -20.7838 272.063 79.7357 272.063 207.295 GPRESSURE: 48395500 245.577 29.0987 111.315 -223.727 6.17541 196.84 71.3908 376.577 90.0087 PRESSAVG: 48395500 -89.8446 11.0062 8.67336 11.0062 62.9 12.1199 8.67336 12.1199 7.62781 GPRESSAVG: 48395500 -89.685 13.1395 11.6281 10.1799 64.5203 13.1902 6.48997 11.332 8.00616 TIMING: 48395500 CPU: 64720.8, 0.00885853/step Wall: 64720.8, 0.00885853/step, 3.9482 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48395500 1840.3798 10351.2209 6854.9351 83.0724 -67594.8009 -751.2892 0.0000 0.0000 21977.0434 -27239.4385 310.5687 -49216.4819 -27075.1643 309.0447 120.2691 113.9203 310746.8768 -6.4389 -5.7195 LDB: ============= START OF LOAD BALANCING ============== 64724.5 LDB: ============== END OF LOAD BALANCING =============== 64724.5 LDB: =============== DONE WITH MIGRATION ================ 64724.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64724.8 LDB: Largest compute 2466 load 0.040344 is 13.5% of average load 0.299410 LDB: Average compute 0.011367 is 3.8% of average load 0.299410 LDB: TIME 64724.8 LOAD: AVG 0.29941 MAX 0.320247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64724.8 LOAD: AVG 0.29941 MAX 0.320247 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64724.8 LOAD: AVG 0.29941 MAX 0.317229 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64724.9 LDB: =============== DONE WITH MIGRATION ================ 64724.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48396000 -196.36 -494.461 278.389 -494.461 276.959 142.025 278.389 142.025 -144.112 GPRESSURE: 48396000 -266.559 -343.391 263.33 -481.797 329.646 166.081 61.1099 21.9589 -79.2728 PRESSAVG: 48396000 -50.7303 -31.0332 -45.698 -31.0332 32.324 -16.4595 -45.698 -16.4595 -46.9842 GPRESSAVG: 48396000 -51.576 -32.6134 -45.8446 -29.7614 32.0317 -16.8796 -43.3841 -16.4618 -45.8153 TIMING: 48396000 CPU: 64725.2, 0.00885874/step Wall: 64725.2, 0.00885874/step, 3.94706 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48396000 1800.4804 10459.5307 6863.9080 90.4978 -67627.7917 -701.6235 0.0000 0.0000 21982.5864 -27132.4118 310.6470 -49114.9982 -26959.0631 309.9807 -21.1710 -5.3953 311253.2944 -21.7968 -21.7866 PRESSURE: 48396500 76.9742 315.134 -513.746 315.134 -179.732 123.977 -513.746 123.977 -4.77749 GPRESSURE: 48396500 136.752 121.871 -377.462 375.537 -158.523 181.208 -552.835 123.33 -7.29507 PRESSAVG: 48396500 -18.6625 -16.5833 -12.6823 -16.5833 77.076 12.7393 -12.6823 12.7393 26.4527 GPRESSAVG: 48396500 -19.4489 -13.6849 -12.385 -18.3461 78.8748 11.9659 -12.8264 12.2674 27.5702 TIMING: 48396500 CPU: 64729.7, 0.00889864/step Wall: 64729.7, 0.00889864/step, 3.9636 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48396500 1912.7670 10391.0764 6860.3713 79.3579 -67700.2264 -768.0187 0.0000 0.0000 22029.5431 -27195.1295 311.3106 -49224.6726 -27025.4725 310.9702 -35.8451 -9.6887 310616.3185 28.2888 28.9987 PRESSURE: 48397000 351.22 29.9619 8.08899 29.9619 -272.179 -61.0204 8.08899 -61.0204 387.22 GPRESSURE: 48397000 355.648 -115.028 68.2101 -174.355 -94.9428 -52.9182 93.3714 76.7172 243.769 PRESSAVG: 48397000 10.8633 -12.1181 13.6114 -12.1181 -10.0822 -31.1182 13.6114 -31.1182 1.98876 GPRESSAVG: 48397000 11.9253 -12.1472 12.4331 -12.419 -10.8974 -31.5702 17.057 -29.558 -0.000770402 TIMING: 48397000 CPU: 64734.1, 0.00894402/step Wall: 64734.1, 0.00894402/step, 3.98258 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48397000 1848.6638 10280.6709 6866.8324 71.3097 -67966.6071 -653.1516 0.0000 0.0000 21783.8624 -27768.4195 307.8388 -49552.2819 -27594.0730 309.0870 155.4205 168.1581 310506.2488 0.9233 0.3424 LDB: ============= START OF LOAD BALANCING ============== 64738.7 LDB: ============== END OF LOAD BALANCING =============== 64738.7 LDB: =============== DONE WITH MIGRATION ================ 64738.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64739.1 LDB: Largest compute 109 load 0.041261 is 13.8% of average load 0.299665 LDB: Average compute 0.011388 is 3.8% of average load 0.299665 LDB: TIME 64739.1 LOAD: AVG 0.299665 MAX 0.321004 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64739.1 LOAD: AVG 0.299665 MAX 0.321004 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64739.1 LOAD: AVG 0.299665 MAX 0.316277 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64739.1 LDB: =============== DONE WITH MIGRATION ================ 64739.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48397500 439.431 71.0955 -109.101 71.0955 68.5407 42.0089 -109.101 42.0089 -248.233 GPRESSURE: 48397500 507.415 202.964 -142.815 165.75 59.4347 0.880514 22.8292 -129.239 -314.941 PRESSAVG: 48397500 0.0474388 -50.8894 -58.456 -50.8894 -15.6888 -16.7226 -58.456 -16.7226 2.5048 GPRESSAVG: 48397500 0.701549 -50.8143 -62.7187 -49.7917 -16.6683 -16.8241 -58.9944 -17.8569 1.86703 TIMING: 48397500 CPU: 64738.6, 0.00890421/step Wall: 64738.6, 0.00890421/step, 3.96361 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48397500 1856.8802 10353.5796 6844.7307 78.2653 -68151.6798 -411.4197 0.0000 0.0000 21953.4584 -27476.1853 310.2354 -49429.6437 -27308.2976 308.1200 86.5797 83.9697 310891.4309 -4.3789 -4.6999 PRESSURE: 48398000 -448.641 239.26 -337.022 239.26 -339.943 65.5438 -337.022 65.5438 -481.285 GPRESSURE: 48398000 -488.472 222.007 -343.027 137.056 -297.609 14.9641 -138.353 -98.4286 -410.091 PRESSAVG: 48398000 -22.824 -92.7696 -30.4787 -92.7696 -0.990688 -1.15028 -30.4787 -1.15028 27.8441 GPRESSAVG: 48398000 -23.2134 -93.9657 -28.7311 -95.8639 -0.533255 -1.438 -32.9408 -0.998642 27.4867 TIMING: 48398000 CPU: 64743, 0.00891262/step Wall: 64743, 0.00891262/step, 3.96611 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48398000 1904.9642 10318.6634 6862.8833 85.6591 -67830.6831 -760.2949 0.0000 0.0000 22093.7250 -27325.0830 312.2176 -49418.8080 -27151.6195 309.3295 -423.2896 -398.7240 310621.9179 1.3431 1.2467 PRESSURE: 48398500 43.2588 -81.3522 -111.335 -81.3522 26.6637 -270.674 -111.335 -270.674 413.161 GPRESSURE: 48398500 132.834 -336.218 -205.246 18.7849 157.442 -281.527 -498.799 -208.701 232.167 PRESSAVG: 48398500 22.3873 -36.3362 -75.6049 -36.3362 -10.8973 21.2835 -75.6049 21.2835 -28.0714 GPRESSAVG: 48398500 24.8354 -34.8654 -75.3918 -37.4392 -11.1864 23.6725 -76.527 22.4469 -28.0717 TIMING: 48398500 CPU: 64747.5, 0.00890685/step Wall: 64747.5, 0.00890685/step, 3.96231 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48398500 1849.0344 10379.8734 6860.2374 83.6480 -67878.6462 -598.9430 0.0000 0.0000 21943.4177 -27361.3784 310.0935 -49304.7960 -27185.8585 310.2327 161.0278 174.1475 310365.9589 -5.5271 -4.8076 LDB: ============= START OF LOAD BALANCING ============== 64753 LDB: ============== END OF LOAD BALANCING =============== 64753 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64753 LDB: ============= START OF LOAD BALANCING ============== 64753.4 LDB: Largest compute 109 load 0.039032 is 13.1% of average load 0.298975 LDB: Average compute 0.011354 is 3.8% of average load 0.298975 LDB: TIME 64753.4 LOAD: AVG 0.298975 MAX 0.325294 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64753.4 LOAD: AVG 0.298975 MAX 0.325294 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64753.4 LOAD: AVG 0.298975 MAX 0.316053 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64753.4 LDB: =============== DONE WITH MIGRATION ================ 64753.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48399000 123.956 104.569 360.166 104.569 -364.943 393.898 360.166 393.898 -115.019 GPRESSURE: 48399000 151.87 87.5858 255.23 171.35 -313.846 305.547 263.362 331.308 -106.512 PRESSAVG: 48399000 -30.2899 -19.1787 -9.41277 -19.1787 5.35031 15.0241 -9.41277 15.0241 -28.5777 GPRESSAVG: 48399000 -29.8863 -20.1331 -10.5487 -19.8534 5.21796 13.5259 -8.34464 14.5282 -29.7314 TIMING: 48399000 CPU: 64752, 0.00900059/step Wall: 64752, 0.00900059/step, 4.00276 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48399000 1882.8422 10403.6545 6857.2342 84.5126 -67888.4563 -640.2049 0.0000 0.0000 21883.2257 -27417.1921 309.2429 -49300.4177 -27249.6252 309.2443 -118.6685 -89.4961 311490.7977 -17.8391 -18.1332 PRESSURE: 48399500 -405.234 -59.1193 49.9866 -59.1193 -324.842 -117.843 49.9866 -117.843 -247.015 GPRESSURE: 48399500 -494.176 -66.6276 230.289 -81.5329 -192.477 -141.471 349.7 8.97591 -302.627 PRESSAVG: 48399500 -3.47659 -16.1172 13.0971 -16.1172 41.0449 -4.22556 13.0971 -4.22556 11.9765 GPRESSAVG: 48399500 -3.2121 -15.3408 15.3114 -15.2347 41.4526 -6.48922 15.4819 -1.78028 11.2082 TIMING: 48399500 CPU: 64756.5, 0.00898114/step Wall: 64756.5, 0.00898114/step, 3.99286 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48399500 1836.6897 10475.9700 6921.4350 91.1503 -68104.4395 -513.8495 0.0000 0.0000 21888.1165 -27404.9275 309.3120 -49293.0439 -27245.7841 308.8157 -325.6974 -329.7600 310879.9455 16.5149 16.4829 WRITING COORDINATES TO DCD FILE AT STEP 48400000 WRITING COORDINATES TO RESTART FILE AT STEP 48400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48400000 422.6 317.879 70.9581 317.879 82.8778 4.60341 70.9581 4.60341 81.6656 GPRESSURE: 48400000 455.5 331.447 8.65971 266.749 176.729 123.517 213.65 -145.855 34.4231 PRESSAVG: 48400000 -23.4109 3.43892 32.0179 3.43892 12.4074 -5.78169 32.0179 -5.78169 -12.6493 GPRESSAVG: 48400000 -25.0923 1.99509 31.8941 4.87923 13.0181 -5.19028 31.8682 -6.73378 -12.7013 TIMING: 48400000 CPU: 64760.9, 0.00887921/step Wall: 64760.9, 0.0088792/step, 3.94631 hours remaining, 3763.257812 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: 48400000 1883.5544 10320.6114 6908.5064 80.4012 -68049.0772 -535.1186 0.0000 0.0000 22126.5081 -27264.6143 312.6809 -49391.1224 -27086.5878 309.0460 195.7144 222.2173 311533.5767 -7.8843 -8.2585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48400000 PRESSURE: 48400500 -313.269 60.6258 -2.95146 60.6258 510.872 100.892 -2.95146 100.892 -318.663 GPRESSURE: 48400500 -165.634 -94.8771 48.9637 99.0074 569.968 42.0842 -122.017 127.17 -406.748 PRESSAVG: 48400500 -6.82361 -17.7098 -20.1061 -17.7098 -21.2928 25.7318 -20.1061 25.7318 -20.6663 GPRESSAVG: 48400500 -7.60311 -16.8087 -19.9527 -16.5488 -18.8934 24.6429 -19.0642 25.2538 -21.7119 TIMING: 48400500 CPU: 64765.4, 0.00887309/step Wall: 64765.4, 0.00887309/step, 3.94236 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48400500 1902.2956 10400.3998 6875.7231 90.8017 -67798.1709 -583.2749 0.0000 0.0000 21993.8073 -27118.4185 310.8056 -49112.2257 -26951.9905 311.4423 -40.3532 -0.8046 311054.8318 -16.2609 -16.0694 LDB: ============= START OF LOAD BALANCING ============== 64767.3 LDB: ============== END OF LOAD BALANCING =============== 64767.3 LDB: =============== DONE WITH MIGRATION ================ 64767.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64767.7 LDB: Largest compute 2478 load 0.038473 is 12.8% of average load 0.299516 LDB: Average compute 0.011356 is 3.8% of average load 0.299516 LDB: TIME 64767.7 LOAD: AVG 0.299516 MAX 0.316687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64767.7 LOAD: AVG 0.299516 MAX 0.316687 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64767.7 LOAD: AVG 0.299516 MAX 0.316687 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64767.7 LDB: =============== DONE WITH MIGRATION ================ 64767.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48401000 658.107 -220.152 61.3422 -220.152 104.625 518.221 61.3422 518.221 -462.908 GPRESSURE: 48401000 596.713 -252.364 -62.2903 99.8681 102.7 428.894 257.086 555.465 -357.118 PRESSAVG: 48401000 2.92484 39.9096 13.491 39.9096 2.53492 -33.1761 13.491 -33.1761 8.46862 GPRESSAVG: 48401000 3.34097 41.6799 14.5337 38.5791 2.13881 -33.6524 12.2655 -35.8175 9.01319 TIMING: 48401000 CPU: 64769.8, 0.00893061/step Wall: 64769.8, 0.00893061/step, 3.96668 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48401000 1921.5773 10376.4758 6910.4234 87.4351 -67879.5807 -469.1699 0.0000 0.0000 22114.8515 -26937.9875 312.5161 -49052.8390 -26768.4270 311.2413 99.9416 114.0982 311777.2469 4.6428 4.8310 PRESSURE: 48401500 -770.336 39.775 -106.368 39.775 59.0088 47.5445 -106.368 47.5445 7.98937 GPRESSURE: 48401500 -677.306 39.7508 26.502 -17.3928 234.38 72.6962 -79.9645 197.784 -184.661 PRESSAVG: 48401500 -37.7426 33.0883 -21.3238 33.0883 -14.5874 2.78659 -21.3238 2.78659 -8.74888 GPRESSAVG: 48401500 -37.1418 33.1728 -21.7823 32.4916 -15.5525 5.12753 -19.8914 3.79516 -9.39074 TIMING: 48401500 CPU: 64774.3, 0.00893463/step Wall: 64774.3, 0.00893463/step, 3.96722 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48401500 1877.4026 10351.1992 6934.4792 95.2527 -67866.2532 -556.1595 0.0000 0.0000 22048.4415 -27115.6375 311.5777 -49164.0789 -26945.3693 311.6495 -234.4460 -209.1959 311365.2223 -20.3596 -20.6950 PRESSURE: 48402000 937.3 3.79206 139.251 3.79206 535.109 107.124 139.251 107.124 12.8104 GPRESSURE: 48402000 994.604 -78.9338 96.7259 164.408 519.025 47.5137 19.9196 -15.4024 12.2925 PRESSAVG: 48402000 -25.6197 -37.565 -29.5416 -37.565 32.627 39.7284 -29.5416 39.7284 1.82992 GPRESSAVG: 48402000 -26.0993 -40.5145 -28.6768 -37.344 33.7622 40.7124 -29.7335 39.5142 1.50614 TIMING: 48402000 CPU: 64778.7, 0.00890624/step Wall: 64778.7, 0.00890625/step, 3.95338 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48402000 1818.0014 10397.4438 6896.2309 73.6172 -68084.9783 -262.9984 0.0000 0.0000 21913.0891 -27249.5944 309.6649 -49162.6835 -27084.8264 309.8943 495.0730 508.6407 310906.5736 2.9457 3.0563 LDB: ============= START OF LOAD BALANCING ============== 64781.6 LDB: ============== END OF LOAD BALANCING =============== 64781.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64781.6 LDB: ============= START OF LOAD BALANCING ============== 64781.9 LDB: Largest compute 280 load 0.042396 is 14.2% of average load 0.299599 LDB: Average compute 0.011344 is 3.8% of average load 0.299599 LDB: TIME 64781.9 LOAD: AVG 0.299599 MAX 0.332898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64781.9 LOAD: AVG 0.299599 MAX 0.332898 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64782 LOAD: AVG 0.299599 MAX 0.316868 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64782 LDB: =============== DONE WITH MIGRATION ================ 64782 Info: useSync: 1 useProxySync: 0 PRESSURE: 48402500 30.1997 23.7553 -72.7624 23.7553 -54.9487 451.833 -72.7624 451.833 234.639 GPRESSURE: 48402500 -12.9106 -69.0905 -264.538 110.278 25.8689 296.478 -60.8831 476.867 234.523 PRESSAVG: 48402500 -3.07284 10.4609 -85.2413 10.4609 2.87179 21.8206 -85.2413 21.8206 18.4353 GPRESSAVG: 48402500 -3.416 10.3782 -85.5938 12.27 2.61172 23.2688 -81.1226 23.9844 18.3759 TIMING: 48402500 CPU: 64783.2, 0.0089003/step Wall: 64783.2, 0.0089003/step, 3.94951 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48402500 1904.9667 10316.4169 6838.6380 89.5571 -67979.4692 -424.1149 0.0000 0.0000 22114.9426 -27139.0627 312.5174 -49254.0053 -26956.9590 310.8244 69.9635 82.4938 311674.0285 6.0781 5.8572 PRESSURE: 48403000 -582.462 -0.795626 -157.602 -0.795626 290.078 -196.3 -157.602 -196.3 -439.137 GPRESSURE: 48403000 -320.039 -203.858 -215.439 11.1765 166.946 -248.937 -144.916 -54.0542 -492.035 PRESSAVG: 48403000 -6.51941 -0.629015 37.1445 -0.629015 -39.6968 -32.3852 37.1445 -32.3852 11.9244 GPRESSAVG: 48403000 -5.87192 0.553957 37.2651 -0.878523 -39.9131 -33.8017 38.4537 -31.3928 12.1817 TIMING: 48403000 CPU: 64787.6, 0.0088216/step Wall: 64787.6, 0.0088216/step, 3.91336 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48403000 1915.2496 10262.4968 6877.6861 86.8753 -67592.6850 -742.5605 0.0000 0.0000 21974.0308 -27218.9069 310.5261 -49192.9377 -27040.8317 311.2426 -243.8403 -215.0425 313585.6971 -11.4306 -11.2011 PRESSURE: 48403500 167.369 111.823 -105.954 111.823 -362.473 130.922 -105.954 130.922 -458.393 GPRESSURE: 48403500 105.219 105.749 -183.057 73.0344 -305.071 27.5781 59.5799 174.147 -387.868 PRESSAVG: 48403500 -22.7983 6.91019 46.7178 6.91019 10.8214 -1.28402 46.7178 -1.28402 11.3062 GPRESSAVG: 48403500 -23.5175 5.25166 47.9041 6.78088 11.7687 -2.00064 44.596 1.19321 14.132 TIMING: 48403500 CPU: 64792, 0.00886488/step Wall: 64792, 0.00886488/step, 3.93133 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48403500 1879.4502 10431.7101 6929.7478 84.7894 -68020.5387 -486.7609 0.0000 0.0000 22160.1778 -27021.4243 313.1567 -49181.6021 -26850.6176 311.5398 -217.8322 -195.9067 311706.1105 -0.2236 0.7944 LDB: ============= START OF LOAD BALANCING ============== 64795.8 LDB: ============== END OF LOAD BALANCING =============== 64795.8 LDB: =============== DONE WITH MIGRATION ================ 64795.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64796.1 LDB: Largest compute 280 load 0.039544 is 13.2% of average load 0.300565 LDB: Average compute 0.011402 is 3.8% of average load 0.300565 LDB: TIME 64796.1 LOAD: AVG 0.300565 MAX 0.321009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64796.1 LOAD: AVG 0.300565 MAX 0.321009 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64796.1 LOAD: AVG 0.300565 MAX 0.318493 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64796.1 LDB: =============== DONE WITH MIGRATION ================ 64796.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48404000 466.266 -188.83 99.8411 -188.83 49.8695 38.9982 99.8411 38.9982 99.2255 GPRESSURE: 48404000 305.89 -160.483 111.843 -49.5038 31.856 6.02394 -14.0303 226.357 272.144 PRESSAVG: 48404000 21.4449 -6.61989 -20.8332 -6.61989 3.46101 -10.3634 -20.8332 -10.3634 20.7713 GPRESSAVG: 48404000 20.1135 -5.59837 -22.9059 -9.09454 2.79111 -9.38939 -22.3532 -11.1532 21.2255 TIMING: 48404000 CPU: 64796.5, 0.00887946/step Wall: 64796.5, 0.00887946/step, 3.93656 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48404000 1872.1593 10382.0479 6918.8551 83.1581 -67757.7736 -726.2349 0.0000 0.0000 21854.8910 -27372.8970 308.8425 -49227.7880 -27197.0326 310.3742 205.1204 203.2965 309847.6437 15.2258 14.7100 PRESSURE: 48404500 462.402 -98.3763 -304.293 -98.3763 376.939 -158.025 -304.293 -158.025 4.86069 GPRESSURE: 48404500 425.298 -117.723 -220.835 -102.46 439.547 -47.7366 -254.837 -68.4461 -36.0844 PRESSAVG: 48404500 -22.2592 -20.8525 -64.3426 -20.8525 20.173 14.4845 -64.3426 14.4845 34.196 GPRESSAVG: 48404500 -24.6718 -22.609 -64.6335 -19.9862 20.182 17.0477 -63.0185 14.4335 35.217 TIMING: 48404500 CPU: 64800.9, 0.00890702/step Wall: 64800.9, 0.00890702/step, 3.94754 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48404500 1876.4033 10436.5917 6907.6335 91.7517 -67994.6815 -465.2670 0.0000 0.0000 21960.1136 -27187.4547 310.3295 -49147.5683 -27017.9754 310.6107 281.4005 276.2535 310942.4091 10.7033 10.2424 WRITING COORDINATES TO DCD FILE AT STEP 48405000 WRITING COORDINATES TO RESTART FILE AT STEP 48405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48405000 -355.266 209.637 -66.1481 209.637 -312.243 -155.681 -66.1481 -155.681 -48.9419 GPRESSURE: 48405000 -307.996 292.498 94.4699 91.9982 -320.099 -73.3386 95.1743 108.392 7.01674 PRESSAVG: 48405000 -23.3928 -7.75658 -85.077 -7.75658 -73.8829 31.2989 -85.077 31.2989 -12.6876 GPRESSAVG: 48405000 -21.1819 -8.5724 -83.3686 -5.87452 -74.5131 30.1169 -87.1968 32.6809 -14.8513 TIMING: 48405000 CPU: 64805.5, 0.0092253/step Wall: 64805.5, 0.0092253/step, 4.08732 hours remaining, 3763.257812 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: 48405000 1821.0898 10451.7313 6861.6824 79.1933 -67888.6921 -638.1211 0.0000 0.0000 22042.8351 -27270.2813 311.4984 -49313.1164 -27097.6772 311.0979 -238.8168 -207.0261 311558.3963 -36.6544 -36.8488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48405000 LDB: ============= START OF LOAD BALANCING ============== 64810.2 LDB: ============== END OF LOAD BALANCING =============== 64810.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64810.2 LDB: ============= START OF LOAD BALANCING ============== 64810.5 LDB: Largest compute 280 load 0.042683 is 14.3% of average load 0.298313 LDB: Average compute 0.011332 is 3.8% of average load 0.298313 LDB: TIME 64810.5 LOAD: AVG 0.298313 MAX 0.316983 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64810.5 LOAD: AVG 0.298313 MAX 0.316983 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64810.5 LOAD: AVG 0.298313 MAX 0.314713 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64810.5 LDB: =============== DONE WITH MIGRATION ================ 64810.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48405500 877.105 16.51 125.294 16.51 773.917 276.389 125.294 276.389 430.834 GPRESSURE: 48405500 854.02 -128.808 134.038 157.729 754.063 258.681 57.0779 264.035 504.478 PRESSAVG: 48405500 65.3946 79.3115 1.43746 79.3115 -27.8078 80.6528 1.43746 80.6528 4.17371 GPRESSAVG: 48405500 65.1715 79.0098 1.38291 77.8459 -27.3735 79.578 3.12024 82.0683 3.44681 TIMING: 48405500 CPU: 64810, 0.00894551/step Wall: 64810, 0.00894551/step, 3.96211 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48405500 1878.2720 10155.8607 6856.9234 88.0958 -67768.9017 -407.5233 0.0000 0.0000 21978.5904 -27218.6828 310.5906 -49197.2732 -27051.9891 310.2932 693.9519 704.1869 311120.8373 13.9202 13.7483 PRESSURE: 48406000 123.32 -13.1839 48.7272 -13.1839 -231.997 -122.923 48.7272 -122.923 -206.081 GPRESSURE: 48406000 171.531 -64.3562 115.059 -99.8315 -369.017 -319.895 69.8185 23.5843 -42.0533 PRESSAVG: 48406000 -2.195 24.0565 59.772 24.0565 22.691 47.4429 59.772 47.4429 -9.97342 GPRESSAVG: 48406000 -3.48986 20.4819 60.3472 24.589 22.947 49.0128 59.5648 46.3512 -9.81154 TIMING: 48406000 CPU: 64814.5, 0.00895504/step Wall: 64814.5, 0.00895504/step, 3.96509 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48406000 1867.0349 10394.6629 6869.4086 86.6942 -67676.1626 -697.7740 0.0000 0.0000 21787.4184 -27368.7177 307.8890 -49156.1360 -27205.5434 309.8950 -104.9194 -79.8464 310545.2396 3.5075 3.2152 PRESSURE: 48406500 157.918 -405.348 97.4243 -405.348 155.565 -240.561 97.4243 -240.561 -285.896 GPRESSURE: 48406500 148.003 -284.762 170.563 -410.865 290.975 -226.602 -1.98218 -103.423 -318.571 PRESSAVG: 48406500 -85.3442 49.0193 2.33768 49.0193 146.083 -8.53281 2.33768 -8.53281 1.45457 GPRESSAVG: 48406500 -83.4536 49.0432 2.85497 50.0367 145.362 -7.64423 2.06202 -8.95043 0.13937 TIMING: 48406500 CPU: 64819, 0.00892128/step Wall: 64819, 0.00892128/step, 3.9489 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48406500 1873.3542 10290.0831 6864.1813 90.5304 -67709.5006 -760.0044 0.0000 0.0000 21735.7774 -27615.5787 307.1592 -49351.3561 -27455.0280 309.6221 9.1956 40.1358 310818.3657 20.7310 20.6827 LDB: ============= START OF LOAD BALANCING ============== 64824.5 LDB: ============== END OF LOAD BALANCING =============== 64824.5 LDB: =============== DONE WITH MIGRATION ================ 64824.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64824.9 LDB: Largest compute 124 load 0.037262 is 12.4% of average load 0.299446 LDB: Average compute 0.011358 is 3.8% of average load 0.299446 LDB: TIME 64824.9 LOAD: AVG 0.299446 MAX 0.332467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64824.9 LOAD: AVG 0.299446 MAX 0.332467 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64824.9 LOAD: AVG 0.299446 MAX 0.317357 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64824.9 LDB: =============== DONE WITH MIGRATION ================ 64824.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48407000 -176.389 275.742 695.299 275.742 212.419 367.674 695.299 367.674 -676.277 GPRESSURE: 48407000 -317.596 303.706 593.645 198.165 170.746 313.106 650.288 191.752 -539.413 PRESSAVG: 48407000 -18.089 52.6966 63.3265 52.6966 27.9303 88.5929 63.3265 88.5929 13.0038 GPRESSAVG: 48407000 -20.102 52.7213 63.362 51.8163 26.7484 89.5071 63.2921 86.9441 12.3766 TIMING: 48407000 CPU: 64823.5, 0.00901344/step Wall: 64823.5, 0.00901344/step, 3.98845 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48407000 1931.6068 10422.1096 6885.5666 79.2852 -67603.7719 -724.9953 0.0000 0.0000 21943.7978 -27066.4011 310.0989 -49010.1989 -26897.3654 312.0471 -213.4156 -228.7543 311793.0710 7.6150 6.3410 PRESSURE: 48407500 279.454 -8.04188 178.571 -8.04188 633.329 382.123 178.571 382.123 -217.077 GPRESSURE: 48407500 141.1 310.41 152.381 -162.547 734.493 435.185 207.512 337.16 -138.402 PRESSAVG: 48407500 31.2312 45.8575 88.127 45.8575 -2.43976 0.123078 88.127 0.123078 -8.23178 GPRESSAVG: 48407500 30.6213 47.5515 91.033 45.8451 -1.9242 -0.877504 86.8714 0.566459 -7.86322 TIMING: 48407500 CPU: 64827.9, 0.00887536/step Wall: 64827.9, 0.00887535/step, 3.92611 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48407500 1928.0348 10375.4832 6898.0032 70.9004 -67646.8161 -687.1679 0.0000 0.0000 21989.8693 -27071.6932 310.7499 -49061.5625 -26902.2391 311.5725 231.9023 245.7301 311659.7160 6.8532 6.9446 PRESSURE: 48408000 -102.529 446.015 -594.947 446.015 -350.337 305.089 -594.947 305.089 -164.536 GPRESSURE: 48408000 -148.41 293.991 -317.034 391.715 -329.591 81.2601 -444.845 177.384 -140.162 PRESSAVG: 48408000 73.1381 59.8495 -34.0941 59.8495 -37.1051 -21.9601 -34.0941 -21.9601 3.05941 GPRESSAVG: 48408000 73.3653 58.7306 -33.6647 62.3518 -37.6716 -22.2648 -34.8354 -23.5159 1.9631 TIMING: 48408000 CPU: 64832.4, 0.00897032/step Wall: 64832.4, 0.00897032/step, 3.96687 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48408000 1884.6508 10435.6141 6890.3800 92.8029 -67639.5166 -798.2293 0.0000 0.0000 21960.3266 -27173.9714 310.3325 -49134.2981 -27000.2155 312.0535 -205.8007 -206.0543 311275.7267 13.0308 12.5523 PRESSURE: 48408500 351.759 212.473 15.703 212.473 -121.549 -173.476 15.703 -173.476 -195.625 GPRESSURE: 48408500 341.918 -8.937 61.1453 356.782 -108.792 66.1508 39.9906 -175.304 -123.453 PRESSAVG: 48408500 39.2759 12.2748 -44.1334 12.2748 -20.5343 94.7673 -44.1334 94.7673 -37.6916 GPRESSAVG: 48408500 38.2072 10.5068 -45.314 11.0815 -19.4554 96.71 -43.5695 95.8864 -37.5047 TIMING: 48408500 CPU: 64836.8, 0.00892637/step Wall: 64836.8, 0.00892637/step, 3.9462 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48408500 1903.1803 10284.0242 6910.2208 85.9691 -67675.3240 -691.6265 0.0000 0.0000 22008.7861 -27174.7701 311.0173 -49183.5562 -26995.7624 310.7202 11.5283 36.5580 311861.5937 -6.3167 -6.2510 LDB: ============= START OF LOAD BALANCING ============== 64838.8 LDB: ============== END OF LOAD BALANCING =============== 64838.8 LDB: =============== DONE WITH MIGRATION ================ 64838.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64839.1 LDB: Largest compute 78 load 0.037712 is 12.6% of average load 0.299877 LDB: Average compute 0.011348 is 3.8% of average load 0.299877 LDB: TIME 64839.2 LOAD: AVG 0.299877 MAX 0.321104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64839.2 LOAD: AVG 0.299877 MAX 0.321104 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64839.2 LOAD: AVG 0.299877 MAX 0.317794 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64839.2 LDB: =============== DONE WITH MIGRATION ================ 64839.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48409000 -530.713 -67.3639 -256.188 -67.3639 -481.329 341.851 -256.188 341.851 -176.075 GPRESSURE: 48409000 -480.893 246.565 -366.088 -84.718 -480.885 450.005 -173.686 119.413 -170.785 PRESSAVG: 48409000 -1.86691 8.88453 -59.4471 8.88453 62.7835 76.0196 -59.4471 76.0196 8.93216 GPRESSAVG: 48409000 -0.713535 11.2632 -57.7231 7.58398 59.4118 74.0744 -57.9274 74.8433 9.10907 TIMING: 48409000 CPU: 64841.3, 0.00892517/step Wall: 64841.3, 0.00892517/step, 3.94443 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48409000 1872.5131 10406.8909 6890.0449 87.8276 -67630.6439 -762.5273 0.0000 0.0000 21986.5528 -27149.3420 310.7031 -49135.8948 -26978.7172 310.4584 -396.0390 -377.5209 310853.6886 23.2829 22.6025 PRESSURE: 48409500 -22.0284 353.369 -135.245 353.369 327.379 -662.739 -135.245 -662.739 299.955 GPRESSURE: 48409500 -19.4905 427.668 -369.519 353.272 235.423 -562.458 3.44855 -600.4 364.248 PRESSAVG: 48409500 33.2918 5.11366 12.8107 5.11366 -6.67225 37.5651 12.8107 37.5651 41.0629 GPRESSAVG: 48409500 35.2706 1.44957 13.2082 3.81091 -6.55749 37.5468 13.0441 37.6746 40.0786 TIMING: 48409500 CPU: 64845.7, 0.00881734/step Wall: 64845.7, 0.00881734/step, 3.89555 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48409500 1880.8708 10293.7840 6857.1537 83.1864 -67785.1897 -591.6548 0.0000 0.0000 21973.3090 -27288.5406 310.5159 -49261.8496 -27114.3062 310.3946 201.7684 193.3934 311571.3247 22.5608 22.9306 WRITING COORDINATES TO DCD FILE AT STEP 48410000 WRITING COORDINATES TO RESTART FILE AT STEP 48410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48410000 403.545 -53.9908 71.3526 -53.9908 -32.6491 159.355 71.3526 159.355 -693.15 GPRESSURE: 48410000 249.474 32.9509 -35.031 -77.5382 12.8349 -84.0241 -4.06019 -94.8525 -494.809 PRESSAVG: 48410000 -20.3278 -9.72208 9.8147 -9.72208 -26.7191 19.8148 9.8147 19.8148 -6.25579 GPRESSAVG: 48410000 -20.2839 -9.49732 8.91947 -10.057 -25.7344 18.2456 10.7313 19.6118 -5.23495 TIMING: 48410000 CPU: 64850.1, 0.00884345/step Wall: 64850.1, 0.00884345/step, 3.90586 hours remaining, 3763.257812 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: 48410000 1837.6192 10291.3168 6898.2668 83.3544 -67798.8713 -644.2182 0.0000 0.0000 21950.0969 -27382.4353 310.1879 -49332.5322 -27212.3915 309.0310 -107.4180 -77.5002 310879.5257 -17.7676 -17.0844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48410000 LDB: ============= START OF LOAD BALANCING ============== 64853 LDB: ============== END OF LOAD BALANCING =============== 64853 LDB: =============== DONE WITH MIGRATION ================ 64853 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64853.3 LDB: Largest compute 280 load 0.039475 is 13.1% of average load 0.300858 LDB: Average compute 0.011388 is 3.8% of average load 0.300858 LDB: TIME 64853.3 LOAD: AVG 0.300858 MAX 0.327475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64853.3 LOAD: AVG 0.300858 MAX 0.327475 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64853.4 LOAD: AVG 0.300858 MAX 0.318163 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64853.4 LDB: =============== DONE WITH MIGRATION ================ 64853.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48410500 154.675 50.4952 80.4664 50.4952 -411.259 -225.77 80.4664 -225.77 -145.796 GPRESSURE: 48410500 211.366 127.396 22.0161 92.0033 -457.666 -198.896 7.88764 -244.572 -157.463 PRESSAVG: 48410500 49.1792 59.7943 -25.1385 59.7943 -22.1999 62.0281 -25.1385 62.0281 8.0477 GPRESSAVG: 48410500 48.0845 61.739 -26.2786 59.3 -19.6969 62.4679 -26.5645 61.337 8.50753 TIMING: 48410500 CPU: 64854.6, 0.00897944/step Wall: 64854.6, 0.00897944/step, 3.96467 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48410500 1862.8279 10348.3546 6910.2892 78.8109 -67393.5526 -1039.6491 0.0000 0.0000 22014.6298 -27218.2894 311.0998 -49232.9191 -27042.7991 310.2836 -134.1267 -134.5877 310999.2714 11.6757 12.2984 PRESSURE: 48411000 -351.61 -269.857 209.355 -269.857 -389.916 430.486 209.355 430.486 925.574 GPRESSURE: 48411000 -227.365 -236.88 284.593 -338.726 -337.654 457.519 112.019 423.895 722.253 PRESSAVG: 48411000 -22.8128 6.56062 13.3338 6.56062 53.8041 3.84885 13.3338 3.84885 -10.7427 GPRESSAVG: 48411000 -21.7376 4.93375 13.0081 6.78317 54.2755 2.41759 13.0512 5.33737 -11.521 TIMING: 48411000 CPU: 64859.1, 0.0089192/step Wall: 64859.1, 0.0089192/step, 3.93683 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48411000 1837.8826 10323.5703 6904.4983 77.0403 -67713.4990 -579.7265 0.0000 0.0000 22185.9686 -26964.2654 313.5211 -49150.2340 -26792.7699 311.0421 61.3494 52.4112 310139.0428 6.7495 7.0056 PRESSURE: 48411500 -150.135 -166.511 82.5642 -166.511 576.022 -668.329 82.5642 -668.329 -255.178 GPRESSURE: 48411500 53.9156 53.0585 -10.1917 -186.641 385.259 -658.913 -182.922 -632.463 -235.469 PRESSAVG: 48411500 -9.65288 32.5986 27.1671 32.5986 -11.2792 70.4274 27.1671 70.4274 -10.8892 GPRESSAVG: 48411500 -9.91281 33.6232 28.0066 33.374 -11.4411 69.8284 24.0474 73.0453 -9.86538 TIMING: 48411500 CPU: 64863.5, 0.00891534/step Wall: 64863.5, 0.00891534/step, 3.93389 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48411500 1861.8120 10406.3795 6991.8969 85.8359 -67488.9402 -792.1433 0.0000 0.0000 22015.8328 -26919.3264 311.1168 -48935.1592 -26748.7710 311.1121 56.9030 67.9019 311784.4700 -10.6071 -10.4064 LDB: ============= START OF LOAD BALANCING ============== 64867.3 LDB: ============== END OF LOAD BALANCING =============== 64867.3 LDB: =============== DONE WITH MIGRATION ================ 64867.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64867.7 LDB: Largest compute 280 load 0.039805 is 13.3% of average load 0.298732 LDB: Average compute 0.011301 is 3.8% of average load 0.298732 LDB: TIME 64867.7 LOAD: AVG 0.298732 MAX 0.321563 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64867.7 LOAD: AVG 0.298732 MAX 0.321563 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64867.7 LOAD: AVG 0.298732 MAX 0.316527 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64867.7 LDB: =============== DONE WITH MIGRATION ================ 64867.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48412000 -434.441 616.17 -370.389 616.17 216.728 -261.847 -370.389 -261.847 -584.847 GPRESSURE: 48412000 -296.978 527.821 -269.618 420.55 205.634 -254.652 -593.047 -104.332 -547.386 PRESSAVG: 48412000 1.27006 27.5991 28.9198 27.5991 -23.5903 39.8322 28.9198 39.8322 14.1872 GPRESSAVG: 48412000 1.26254 25.9298 28.6993 24.2431 -23.2582 42.4654 30.5006 39.1439 15.3259 TIMING: 48412000 CPU: 64868, 0.00897716/step Wall: 64868, 0.00897716/step, 3.95993 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48412000 1861.2822 10458.9881 6892.3231 90.5168 -67691.0003 -666.1069 0.0000 0.0000 21985.8771 -27068.1197 310.6935 -49053.9969 -26896.6380 311.6121 -267.5204 -212.9099 312207.5776 -2.7110 -2.2232 PRESSURE: 48412500 -204.417 305.653 263.703 305.653 -621.207 488.762 263.703 488.762 -506.388 GPRESSURE: 48412500 8.74581 63.9082 288.665 345.988 -598.075 522.182 236.769 342.962 -581.167 PRESSAVG: 48412500 13.222 -1.1116 7.2818 -1.1116 -42.9442 -74.5006 7.2818 -74.5006 -1.6909 GPRESSAVG: 48412500 13.8967 -2.08587 2.97254 -0.406819 -42.4944 -74.3752 8.44959 -74.0854 -2.10277 TIMING: 48412500 CPU: 64872.5, 0.00888661/step Wall: 64872.5, 0.00888661/step, 3.91875 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48412500 1860.9394 10211.7323 6886.9650 88.5321 -67789.0320 -703.3312 0.0000 0.0000 22007.3747 -27436.8198 310.9973 -49444.1945 -27261.8273 310.3668 -444.0040 -390.1654 311323.2405 -10.4710 -10.2335 PRESSURE: 48413000 -333.965 248.963 1.31294 248.963 183.545 -30.3945 1.31294 -30.3945 126.007 GPRESSURE: 48413000 -234.7 127.567 -130.249 217.471 146.221 -151.263 -44.3374 110.605 108.714 PRESSAVG: 48413000 54.8793 -70.2982 20.2139 -70.2982 -27.1943 13.0257 20.2139 13.0257 -32.1587 GPRESSAVG: 48413000 54.0468 -68.1433 20.1281 -69.7362 -25.7131 12.8637 18.5183 10.9482 -32.4938 TIMING: 48413000 CPU: 64877, 0.00897437/step Wall: 64877, 0.00897437/step, 3.9562 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48413000 1890.1688 10371.0337 6897.2368 93.4612 -67989.8595 -617.0874 0.0000 0.0000 22064.0730 -27290.9736 311.7986 -49355.0466 -27124.1722 310.1807 -8.1377 6.7451 310780.5574 -1.4912 -1.3867 LDB: ============= START OF LOAD BALANCING ============== 64881.6 LDB: ============== END OF LOAD BALANCING =============== 64881.6 LDB: =============== DONE WITH MIGRATION ================ 64881.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64881.9 LDB: Largest compute 2460 load 0.037829 is 12.6% of average load 0.299721 LDB: Average compute 0.011339 is 3.8% of average load 0.299721 LDB: TIME 64881.9 LOAD: AVG 0.299721 MAX 0.326328 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64881.9 LOAD: AVG 0.299721 MAX 0.326328 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64881.9 LOAD: AVG 0.299721 MAX 0.317657 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64881.9 LDB: =============== DONE WITH MIGRATION ================ 64881.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48413500 147.204 -2.65468 254.657 -2.65468 -351.487 548.452 254.657 548.452 -243.507 GPRESSURE: 48413500 172.135 22.6444 75.8908 -85.4153 -318.861 376.965 403.538 532.73 -221.05 PRESSAVG: 48413500 -2.08829 -60.1447 -18.4807 -60.1447 15.2423 37.9267 -18.4807 37.9267 8.44068 GPRESSAVG: 48413500 -1.24162 -61.0348 -18.9786 -61.1279 14.0251 36.0987 -17.3791 36.3913 8.8997 TIMING: 48413500 CPU: 64881.4, 0.00891524/step Wall: 64881.4, 0.00891524/step, 3.92889 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48413500 1878.2796 10304.2590 6880.1586 76.5924 -67610.9335 -669.1429 0.0000 0.0000 22084.5137 -27056.2730 312.0874 -49140.7868 -26880.6335 311.0031 -149.2633 -122.5918 311771.5488 7.1982 7.2277 PRESSURE: 48414000 46.6129 182.308 94.9367 182.308 -156.513 429.626 94.9367 429.626 860.293 GPRESSURE: 48414000 263.171 341.712 34.1255 152.444 -234.636 335.758 57.8119 481.31 778.248 PRESSAVG: 48414000 63.508 30.9698 -25.2367 30.9698 -45.4292 81.693 -25.2367 81.693 -11.3263 GPRESSAVG: 48414000 61.8273 31.5019 -26.2259 30.5489 -45.8681 81.8452 -24.2147 82.0808 -9.94977 TIMING: 48414000 CPU: 64885.9, 0.00890704/step Wall: 64885.9, 0.00890705/step, 3.92405 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48414000 1809.9158 10226.7433 6920.8719 89.6921 -67842.9428 -748.4246 0.0000 0.0000 21924.7960 -27619.3483 309.8304 -49544.1443 -27452.5012 309.6587 250.1311 268.9275 311048.0397 2.2508 2.0032 PRESSURE: 48414500 23.9324 156.237 -258.438 156.237 -1.52869 123.361 -258.438 123.361 -2.1336 GPRESSURE: 48414500 127.448 263.897 -398.291 -51.0394 -41.0126 216.678 -243.006 1.94908 64.6584 PRESSAVG: 48414500 34.7455 35.8462 -20.1694 35.8462 -46.6635 -13.2125 -20.1694 -13.2125 -11.6636 GPRESSAVG: 48414500 35.8609 36.6899 -19.4882 33.3588 -46.0808 -11.6018 -19.4973 -14.5244 -13.8419 TIMING: 48414500 CPU: 64890.4, 0.0090042/step Wall: 64890.4, 0.0090042/step, 3.9656 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48414500 1827.3084 10355.6505 6851.5640 81.1845 -67875.6492 -731.9525 0.0000 0.0000 21926.8835 -27565.0108 309.8599 -49491.8943 -27396.2744 309.0013 6.7567 50.3645 310940.3215 -7.8605 -8.0206 LDB: ============= START OF LOAD BALANCING ============== 64895.9 LDB: ============== END OF LOAD BALANCING =============== 64895.9 LDB: =============== DONE WITH MIGRATION ================ 64895.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64896.3 LDB: Largest compute 280 load 0.041543 is 13.9% of average load 0.299122 LDB: Average compute 0.011358 is 3.8% of average load 0.299122 LDB: TIME 64896.3 LOAD: AVG 0.299122 MAX 0.323761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64896.3 LOAD: AVG 0.299122 MAX 0.323761 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64896.3 LOAD: AVG 0.299122 MAX 0.316805 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64896.3 LDB: =============== DONE WITH MIGRATION ================ 64896.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48415000 WRITING COORDINATES TO RESTART FILE AT STEP 48415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48415000 -771.239 -298.97 -121.194 -298.97 -184.853 -326.339 -121.194 -326.339 -704.971 GPRESSURE: 48415000 -653.432 -330.467 -82.2536 -244.617 -226.451 -414.591 63.8641 -414.702 -751.445 PRESSAVG: 48415000 48.5144 -0.926847 -64.9645 -0.926847 -15.0534 21.3476 -64.9645 21.3476 3.95308 GPRESSAVG: 48415000 47.0447 -2.12742 -67.148 0.0845715 -15.9144 21.1545 -63.9374 21.7578 3.72862 TIMING: 48415000 CPU: 64894.9, 0.00903913/step Wall: 64894.9, 0.00903913/step, 3.97973 hours remaining, 3763.257812 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: 48415000 1955.9829 10361.5088 6863.2068 82.4790 -68012.4312 -763.0937 0.0000 0.0000 21753.0064 -27759.3410 307.4027 -49512.3474 -27601.0980 308.6480 -553.6876 -543.7762 310262.5725 12.4714 11.6197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48415000 WRITING VELOCITIES TO RESTART FILE AT STEP 48415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48415500 -460.991 268.405 -59.8281 268.405 -62.8568 313.7 -59.8281 313.7 509.317 GPRESSURE: 48415500 -472.541 13.3143 -237.407 263.844 -35.0307 257.592 -194.977 299.504 547.137 PRESSAVG: 48415500 10.6902 -13.8904 71.5134 -13.8904 12.2109 9.61521 71.5134 9.61521 0.652367 GPRESSAVG: 48415500 9.54492 -14.1072 71.2127 -12.8551 12.6097 9.63123 70.3785 8.25147 0.298385 TIMING: 48415500 CPU: 64899.4, 0.00894873/step Wall: 64899.4, 0.00894873/step, 3.93868 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48415500 1850.2391 10266.5464 6907.2538 93.6508 -67969.5646 -711.3271 0.0000 0.0000 21931.5201 -27631.6814 309.9254 -49563.2015 -27461.2739 308.6293 -4.8438 13.1885 310430.1003 7.8512 7.4843 PRESSURE: 48416000 8.77411 -70.2841 323.19 -70.2841 -437.093 10.8551 323.19 10.8551 -557.689 GPRESSURE: 48416000 -233.93 199.32 322.197 -21.1852 -327.454 -142.793 231.523 -0.40094 -347.924 PRESSAVG: 48416000 6.22815 -3.32545 35.9408 -3.32545 -4.21816 41.8907 35.9408 41.8907 19.6836 GPRESSAVG: 48416000 7.27519 -2.7027 34.4409 -2.14148 -4.4853 41.6505 37.3304 42.2847 20.0702 TIMING: 48416000 CPU: 64903.9, 0.00899833/step Wall: 64903.9, 0.00899833/step, 3.95926 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48416000 1856.3452 10484.4558 6875.0360 84.2650 -68025.6996 -610.1050 0.0000 0.0000 21901.8099 -27433.8927 309.5055 -49335.7026 -27261.7694 309.9530 -328.6693 -303.1027 311220.4982 7.2312 7.6200 PRESSURE: 48416500 100.289 -350.246 -40.4198 -350.246 -1014.77 -19.2483 -40.4198 -19.2483 -996.862 GPRESSURE: 48416500 -162.194 -551.53 21.9789 -330.021 -738.709 -13.9566 -97.7095 103.238 -1049.63 PRESSAVG: 48416500 84.7339 -2.31469 21.254 -2.31469 -84.8497 55.8937 21.254 55.8937 -23.1631 GPRESSAVG: 48416500 83.928 -4.20439 21.2596 -1.09594 -85.3686 57.4454 21.4047 57.3429 -23.0839 TIMING: 48416500 CPU: 64908.4, 0.00899717/step Wall: 64908.4, 0.00899718/step, 3.95751 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48416500 1872.5425 10361.6901 6835.8695 86.4296 -67698.4306 -688.6989 0.0000 0.0000 21915.0441 -27315.5537 309.6926 -49230.5978 -27143.0677 309.8501 -637.1129 -650.1773 311342.4100 -7.7596 -8.1749 LDB: ============= START OF LOAD BALANCING ============== 64910.3 LDB: ============== END OF LOAD BALANCING =============== 64910.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 64910.3 LDB: ============= START OF LOAD BALANCING ============== 64910.7 LDB: Largest compute 280 load 0.042484 is 14.1% of average load 0.300845 LDB: Average compute 0.011379 is 3.8% of average load 0.300845 LDB: TIME 64910.7 LOAD: AVG 0.300845 MAX 0.32078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64910.7 LOAD: AVG 0.300845 MAX 0.32078 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64910.7 LOAD: AVG 0.300845 MAX 0.318816 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64910.7 LDB: =============== DONE WITH MIGRATION ================ 64910.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48417000 237.488 113.288 -105.345 113.288 -177.09 -152.175 -105.345 -152.175 -696.591 GPRESSURE: 48417000 67.5198 145.283 -210.946 48.1128 43.305 -35.1757 42.604 -201.715 -636.808 PRESSAVG: 48417000 -14.5375 59.811 50.8409 59.811 -12.4453 -4.18814 50.8409 -4.18814 17.2247 GPRESSAVG: 48417000 -13.6039 61.8017 52.6022 58.079 -10.6119 -4.89461 48.0148 -3.73328 15.8848 TIMING: 48417000 CPU: 64912.8, 0.00893828/step Wall: 64912.8, 0.00893828/step, 3.93036 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48417000 1878.2039 10323.5832 6890.5118 87.1412 -68037.6170 -556.9850 0.0000 0.0000 21749.8983 -27665.2636 307.3588 -49415.1619 -27490.4821 309.0028 -212.0645 -175.3276 310354.5073 -3.2527 -2.7770 PRESSURE: 48417500 641.951 -26.8857 -25.2419 -26.8857 164.681 -210.442 -25.2419 -210.442 -492.441 GPRESSURE: 48417500 780.057 94.2201 55.6353 -23.1157 81.5188 -241.689 -72.7736 -111.41 -496.643 PRESSAVG: 48417500 -12.9927 36.7744 66.3701 36.7744 0.244144 53.4441 66.3701 53.4441 19.7495 GPRESSAVG: 48417500 -13.2076 35.3779 65.315 38.2511 -0.331689 54.3707 67.1615 50.573 19.1147 TIMING: 48417500 CPU: 64917.3, 0.00887271/step Wall: 64917.3, 0.00887271/step, 3.9003 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48417500 1890.4133 10391.6640 6802.9632 89.2894 -68063.2259 -498.1730 0.0000 0.0000 21952.3427 -27434.7263 310.2196 -49387.0690 -27268.0834 309.9115 104.7305 121.6442 309865.6475 2.3337 1.8585 PRESSURE: 48418000 -306.664 73.3795 11.9574 73.3795 64.741 227.993 11.9574 227.993 188.355 GPRESSURE: 48418000 -233.565 74.3831 -116.375 -9.73146 133.543 190.703 -106.25 264.274 89.5518 PRESSAVG: 48418000 1.95715 48.3202 36.0838 48.3202 32.5266 16.2715 36.0838 16.2715 13.6168 GPRESSAVG: 48418000 2.26181 46.2953 36.5082 49.873 31.4675 15.3639 36.0436 18.595 12.842 TIMING: 48418000 CPU: 64921.7, 0.00891169/step Wall: 64921.7, 0.00891169/step, 3.91619 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48418000 1901.1423 10282.9844 6862.5820 77.0412 -67761.2571 -602.5200 0.0000 0.0000 21902.0052 -27338.0220 309.5083 -49240.0272 -27163.9610 310.2172 -17.8560 -3.4903 310473.0368 16.0335 15.5238 LDB: ============= START OF LOAD BALANCING ============== 64924.6 LDB: ============== END OF LOAD BALANCING =============== 64924.6 LDB: =============== DONE WITH MIGRATION ================ 64924.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64924.9 LDB: Largest compute 280 load 0.040508 is 13.5% of average load 0.299000 LDB: Average compute 0.011381 is 3.8% of average load 0.299000 LDB: TIME 64924.9 LOAD: AVG 0.299 MAX 0.330056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64924.9 LOAD: AVG 0.299 MAX 0.330056 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64924.9 LOAD: AVG 0.299 MAX 0.316442 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64924.9 LDB: =============== DONE WITH MIGRATION ================ 64924.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48418500 225.003 109.11 104.663 109.11 128.025 167.984 104.663 167.984 344.967 GPRESSURE: 48418500 317.997 210.741 91.2847 1.82063 208.893 154.822 -90.279 136.844 215.422 PRESSAVG: 48418500 12.0902 10.6953 74.9582 10.6953 23.549 66.3852 74.9582 66.3852 14.7164 GPRESSAVG: 48418500 10.8476 11.1603 75.5849 10.6185 24.2665 67.5016 74.9677 65.3229 14.7274 TIMING: 48418500 CPU: 64926.2, 0.00895/step Wall: 64926.2, 0.00894999/step, 3.93178 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48418500 1861.5797 10394.4360 6868.4174 95.5705 -67782.1607 -593.6560 0.0000 0.0000 21864.7518 -27291.0613 308.9818 -49155.8132 -27119.9744 309.9543 232.6647 247.4374 310892.5678 16.7852 16.6138 PRESSURE: 48419000 -559.915 216.795 573.346 216.795 -162.949 420.102 573.346 420.102 -186.594 GPRESSURE: 48419000 -552.886 -83.9098 549.13 201.135 -90.6501 373.421 513.672 343.971 -204.437 PRESSAVG: 48419000 -25.6976 44.7205 -20.8676 44.7205 83.4872 63.0276 -20.8676 63.0276 -4.97737 GPRESSAVG: 48419000 -27.3751 45.8329 -22.9316 45.446 83.4108 63.8046 -19.0056 64.1366 -4.50732 TIMING: 48419000 CPU: 64930.7, 0.00890795/step Wall: 64930.7, 0.00890795/step, 3.91208 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48419000 1874.6663 10306.8022 6855.3897 70.6016 -67862.9962 -619.6808 0.0000 0.0000 21896.6847 -27478.5326 309.4331 -49375.2173 -27303.0620 309.8633 -303.1525 -282.6578 310371.6310 17.6041 17.1761 PRESSURE: 48419500 -206.589 439.955 -284.772 439.955 -370.113 -336.967 -284.772 -336.967 -165.287 GPRESSURE: 48419500 -302.843 361.193 -155.01 128.082 -435.241 -273.582 -203.046 -135.883 32.9104 PRESSAVG: 48419500 -18.8956 25.2437 7.02007 25.2437 41.5592 38.4855 7.02007 38.4855 -13.6943 GPRESSAVG: 48419500 -17.9222 26.3637 7.17168 24.3067 41.543 40.0915 6.77559 39.3004 -13.2633 TIMING: 48419500 CPU: 64935.1, 0.00886476/step Wall: 64935.1, 0.00886476/step, 3.89188 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48419500 1862.2967 10435.1537 6843.9160 84.6118 -67616.5625 -828.8381 0.0000 0.0000 21859.0724 -27360.3500 308.9016 -49219.4224 -27188.2424 309.8848 -247.3295 -235.0578 312103.3355 2.9898 3.4525 LDB: ============= START OF LOAD BALANCING ============== 64938.8 LDB: ============== END OF LOAD BALANCING =============== 64938.8 LDB: =============== DONE WITH MIGRATION ================ 64938.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64939.2 LDB: Largest compute 280 load 0.041218 is 13.8% of average load 0.298860 LDB: Average compute 0.011341 is 3.8% of average load 0.298860 LDB: TIME 64939.2 LOAD: AVG 0.29886 MAX 0.320104 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64939.2 LOAD: AVG 0.29886 MAX 0.320104 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64939.2 LOAD: AVG 0.29886 MAX 0.316768 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64939.2 LDB: =============== DONE WITH MIGRATION ================ 64939.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48420000 WRITING COORDINATES TO RESTART FILE AT STEP 48420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48420000 375.395 159.109 -381.456 159.109 378.349 -227.626 -381.456 -227.626 -315.016 GPRESSURE: 48420000 185.398 101.08 -226.283 39.5615 360.16 -219.429 -232.867 -226.326 -50.6879 PRESSAVG: 48420000 31.627 55.0047 27.2616 55.0047 -33.9508 19.1961 27.2616 19.1961 -2.75414 GPRESSAVG: 48420000 30.846 54.7288 26.6913 56.2483 -33.6019 18.1673 29.3215 18.8169 -3.59713 TIMING: 48420000 CPU: 64939.5, 0.00889755/step Wall: 64939.5, 0.00889755/step, 3.90503 hours remaining, 3763.257812 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: 48420000 1889.8298 10353.3453 6868.0606 71.5880 -67613.8684 -748.5285 0.0000 0.0000 21904.1491 -27275.4241 309.5386 -49179.5732 -27099.1235 309.6338 146.2425 164.9567 311128.9431 -1.6927 -2.1177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48420000 WRITING VELOCITIES TO RESTART FILE AT STEP 48420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48420500 -7.09689 -59.1761 129.081 -59.1761 -52.0948 169.3 129.081 169.3 168.602 GPRESSURE: 48420500 -20.0828 -150.105 218.791 69.964 68.975 40.525 75.1746 164.868 125.401 PRESSAVG: 48420500 0.0449205 22.4582 -27.9915 22.4582 -36.6484 -39.8568 -27.9915 -39.8568 -15.1093 GPRESSAVG: 48420500 -0.0112166 21.6701 -28.0701 22.6091 -36.4071 -41.6914 -28.4223 -40.5081 -14.4461 TIMING: 48420500 CPU: 64944, 0.00888257/step Wall: 64944, 0.00888257/step, 3.89723 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48420500 1937.4246 10427.3341 6844.2803 77.5404 -67989.4240 -499.4902 0.0000 0.0000 21863.6410 -27338.6939 308.9662 -49202.3349 -27164.9163 310.6070 36.4702 58.0979 311663.7889 -17.2376 -16.9548 PRESSURE: 48421000 469.438 259.742 -6.98303 259.742 108.854 369.535 -6.98303 369.535 121.97 GPRESSURE: 48421000 329.4 94.2147 -150.122 244.775 280.48 304.838 -56.0078 276.306 128.736 PRESSAVG: 48421000 7.95792 3.08331 26.493 3.08331 48.4264 37.2281 26.493 37.2281 -3.36935 GPRESSAVG: 48421000 7.22272 2.64149 26.5662 4.05267 47.4429 36.0877 27.2853 36.6793 -3.64597 TIMING: 48421000 CPU: 64948.4, 0.00892396/step Wall: 64948.4, 0.00892396/step, 3.91415 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48421000 1857.4487 10242.2839 6831.4423 89.3989 -67887.0091 -641.4057 0.0000 0.0000 21881.8826 -27625.9584 309.2239 -49507.8410 -27456.7271 309.8673 233.4208 246.2054 309811.3519 17.6717 17.0066 LDB: ============= START OF LOAD BALANCING ============== 64953 LDB: ============== END OF LOAD BALANCING =============== 64953 LDB: =============== DONE WITH MIGRATION ================ 64953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64953.4 LDB: Largest compute 280 load 0.042381 is 14.2% of average load 0.298448 LDB: Average compute 0.011347 is 3.8% of average load 0.298448 LDB: TIME 64953.4 LOAD: AVG 0.298448 MAX 0.319977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64953.4 LOAD: AVG 0.298448 MAX 0.319977 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64953.4 LOAD: AVG 0.298448 MAX 0.314806 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64953.4 LDB: =============== DONE WITH MIGRATION ================ 64953.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48421500 68.5216 -199.839 28.5829 -199.839 -120.831 264.331 28.5829 264.331 636.1 GPRESSURE: 48421500 94.7216 -266.511 25.704 -190.174 -68.5315 187.978 -15.4311 221.893 625.43 PRESSAVG: 48421500 -40.318 -18.1021 -70.7309 -18.1021 61.305 11.8665 -70.7309 11.8665 3.73605 GPRESSAVG: 48421500 -40.8274 -17.6093 -70.452 -18.4261 60.5518 13.9584 -71.15 12.3739 4.0589 TIMING: 48421500 CPU: 64952.9, 0.00889315/step Wall: 64952.9, 0.00889315/step, 3.8994 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48421500 1823.3621 10212.6775 6879.5879 77.2707 -67728.0589 -515.0012 0.0000 0.0000 21847.1518 -27403.0100 308.7331 -49250.1619 -27229.9729 309.2208 194.5967 217.2067 312416.7202 8.2410 7.9277 PRESSURE: 48422000 -202.559 -381.964 -189.838 -381.964 -215.219 -263.753 -189.838 -263.753 -676.237 GPRESSURE: 48422000 -148.887 -399.649 -171.888 -289.886 -279.819 -169.22 -24.3856 -204.24 -571.442 PRESSAVG: 48422000 -17.2022 -81.5871 -22.3045 -81.5871 41.0776 65.9859 -22.3045 65.9859 13.7894 GPRESSAVG: 48422000 -17.0173 -82.7723 -22.7523 -80.0198 41.5663 62.0879 -21.7057 65.9182 13.66 TIMING: 48422000 CPU: 64957.4, 0.00896628/step Wall: 64957.4, 0.00896628/step, 3.93022 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48422000 1852.3790 10198.0849 6852.8817 69.8840 -67730.3389 -756.1560 0.0000 0.0000 21882.1400 -27631.1254 309.2276 -49513.2653 -27456.1485 308.8606 -364.6717 -333.3827 309404.9579 12.5549 12.7364 PRESSURE: 48422500 -190.689 286.511 377.87 286.511 65.1176 288.2 377.87 288.2 -143.693 GPRESSURE: 48422500 -127.511 257.257 493.047 191.072 5.32488 250.913 336.872 164.485 -135.975 PRESSAVG: 48422500 -1.1195 -26.6997 17.7549 -26.6997 -29.3305 -4.14063 17.7549 -4.14063 -24.2824 GPRESSAVG: 48422500 0.109773 -26.2102 17.7852 -28.6624 -29.4327 -3.81934 19.5385 -6.74486 -24.0983 TIMING: 48422500 CPU: 64961.9, 0.00901922/step Wall: 64961.9, 0.00901922/step, 3.95217 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48422500 1843.4955 10261.5483 6894.1781 86.1803 -67586.4006 -683.5510 0.0000 0.0000 21873.4777 -27311.0717 309.1052 -49184.5494 -27141.9907 308.7815 -89.7547 -86.0537 311361.3538 -18.2441 -17.8071 LDB: ============= START OF LOAD BALANCING ============== 64967.4 LDB: ============== END OF LOAD BALANCING =============== 64967.4 LDB: =============== DONE WITH MIGRATION ================ 64967.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64967.8 LDB: Largest compute 280 load 0.041443 is 13.9% of average load 0.299098 LDB: Average compute 0.011324 is 3.8% of average load 0.299098 LDB: TIME 64967.8 LOAD: AVG 0.299098 MAX 0.324707 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64967.8 LOAD: AVG 0.299098 MAX 0.324707 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64967.8 LOAD: AVG 0.299098 MAX 0.315975 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64967.8 LDB: =============== DONE WITH MIGRATION ================ 64967.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48423000 350.668 -122.28 301.826 -122.28 -107.737 165.528 301.826 165.528 186.48 GPRESSURE: 48423000 328.04 1.74028 238.192 -161.366 111.311 79.4562 375.531 -95.3175 18.8651 PRESSAVG: 48423000 -55.9428 8.61787 65.0823 8.61787 45.8039 -2.72489 65.0823 -2.72489 -8.25641 GPRESSAVG: 48423000 -56.9638 8.7283 64.7972 11.9698 47.7889 -0.799941 65.3431 -2.55298 -11.072 TIMING: 48423000 CPU: 64966.4, 0.00897494/step Wall: 64966.4, 0.00897494/step, 3.93152 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48423000 1841.5597 10313.2905 6837.4027 98.4581 -67747.4138 -590.9497 0.0000 0.0000 22118.8219 -27128.8306 312.5722 -49247.6525 -26946.8429 310.1404 143.1369 152.7387 310893.0629 -6.1318 -6.7490 PRESSURE: 48423500 190.828 -0.631384 -126.745 -0.631384 -31.0287 -89.1016 -126.745 -89.1016 385.273 GPRESSURE: 48423500 125.031 -49.5313 -112.779 -43.7941 -26.175 -231.761 78.9975 -51.0138 530.86 PRESSAVG: 48423500 -13.3881 2.26109 -9.39355 2.26109 31.342 -15.6199 -9.39355 -15.6199 -1.82743 GPRESSAVG: 48423500 -12.4633 2.92387 -7.86504 1.98433 32.5998 -15.8134 -12.2875 -15.7135 -1.39849 TIMING: 48423500 CPU: 64970.8, 0.00887378/step Wall: 64970.8, 0.00887378/step, 3.88598 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48423500 1869.7801 10224.1980 6902.4001 81.2263 -67647.4301 -551.5200 0.0000 0.0000 21791.1884 -27330.1572 307.9423 -49121.3455 -27149.7458 311.5741 181.6907 209.9053 310201.8800 5.3755 6.2460 PRESSURE: 48424000 -373.665 -451.122 -40.9634 -451.122 524.397 118.538 -40.9634 118.538 -269.136 GPRESSURE: 48424000 -428.167 -490.492 -13.1785 -351.265 518.835 199.078 6.24734 -191.121 -136.272 PRESSAVG: 48424000 -39.4594 19.502 -83.79 19.502 36.6923 36.869 -83.79 36.869 22.465 GPRESSAVG: 48424000 -39.2306 19.1316 -84.4477 19.7706 35.4692 36.6128 -83.9727 36.3528 22.6738 TIMING: 48424000 CPU: 64975.3, 0.00890426/step Wall: 64975.3, 0.00890426/step, 3.89809 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48424000 1874.7334 10384.5693 6925.6653 83.0866 -67941.4846 -401.4964 0.0000 0.0000 21983.9187 -27091.0078 310.6659 -49074.9264 -26929.9266 310.1029 -39.4680 -15.2015 310049.3558 6.5660 6.3041 PRESSURE: 48424500 -506.56 -265.124 124.508 -265.124 -840.321 6.08954 124.508 6.08954 -356.223 GPRESSURE: 48424500 -535.638 -139.139 173.534 -218.299 -740.025 -122.116 -73.3879 -85.7294 -401.632 PRESSAVG: 48424500 -99.3595 44.791 10.8334 44.791 80.5317 -79.1677 10.8334 -79.1677 -7.80817 GPRESSAVG: 48424500 -99.1387 43.8896 9.90589 45.0347 81.3636 -79.8938 13.0159 -78.2034 -10.0213 TIMING: 48424500 CPU: 64979.7, 0.0088585/step Wall: 64979.7, 0.0088585/step, 3.87683 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48424500 1916.2447 10326.9241 6906.0523 85.7227 -67673.1108 -721.5054 0.0000 0.0000 21952.8532 -27206.8191 310.2269 -49159.6723 -27028.2005 311.5593 -567.7010 -559.0986 311680.5146 -8.8787 -9.2654 LDB: ============= START OF LOAD BALANCING ============== 64981.6 LDB: ============== END OF LOAD BALANCING =============== 64981.6 LDB: =============== DONE WITH MIGRATION ================ 64981.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64982 LDB: Largest compute 280 load 0.044387 is 14.8% of average load 0.300136 LDB: Average compute 0.011358 is 3.8% of average load 0.300136 LDB: TIME 64982 LOAD: AVG 0.300136 MAX 0.32912 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64982 LOAD: AVG 0.300136 MAX 0.32912 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64982 LOAD: AVG 0.300136 MAX 0.317867 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64982 LDB: =============== DONE WITH MIGRATION ================ 64982 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48425000 WRITING COORDINATES TO RESTART FILE AT STEP 48425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48425000 -423.694 -544.086 218.995 -544.086 -495.985 150.233 218.995 150.233 -76.9209 GPRESSURE: 48425000 -305.516 -415.003 -62.62 -370.786 -519.728 -51.0089 120.491 165.356 -147.608 PRESSAVG: 48425000 -78.3894 8.6173 -45.018 8.6173 107.982 -11.8648 -45.018 -11.8648 -45.8431 GPRESSAVG: 48425000 -77.5956 6.2359 -45.9443 8.58712 108.522 -10.2711 -45.693 -12.8717 -46.2051 TIMING: 48425000 CPU: 64984.2, 0.00896639/step Wall: 64984.2, 0.00896639/step, 3.9228 hours remaining, 3763.257812 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: 48425000 1899.9156 10277.2098 6921.1854 94.1398 -67610.7185 -817.6409 0.0000 0.0000 22116.3199 -27119.5889 312.5369 -49235.9088 -26943.6036 310.8867 -332.2000 -324.2839 310354.1213 -5.4168 -5.0927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48425000 WRITING VELOCITIES TO RESTART FILE AT STEP 48425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48425500 -780.475 103.948 -85.2047 103.948 680.106 -5.801 -85.2047 -5.801 708.201 GPRESSURE: 48425500 -778.054 143.782 -73.7903 28.7075 836.807 99.1686 -178.174 -71.2926 644.679 PRESSAVG: 48425500 -42.5051 29.957 -44.0744 29.957 78.9037 8.86958 -44.0744 8.86958 39.5225 GPRESSAVG: 48425500 -41.1311 27.9974 -45.9376 29.9749 77.5532 9.98159 -43.2849 7.57098 40.1646 TIMING: 48425500 CPU: 64988.8, 0.00917823/step Wall: 64988.8, 0.00917823/step, 4.0142 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48425500 1874.9064 10226.7515 6935.6710 78.9033 -67614.3443 -704.3459 0.0000 0.0000 21940.0431 -27262.4149 310.0458 -49202.4580 -27089.1138 311.4244 202.6106 234.4774 311951.6684 25.3070 25.5289 PRESSURE: 48426000 362.418 172.081 -151.985 172.081 -394.352 -217.823 -151.985 -217.823 -648.097 GPRESSURE: 48426000 180.496 254.345 -255.96 158.651 -299.66 -240.5 -281.621 -213.677 -485.791 PRESSAVG: 48426000 22.3404 21.1936 -2.27411 21.1936 -22.3266 -73.8028 -2.27411 -73.8028 2.12422 GPRESSAVG: 48426000 22.3528 21.8704 -2.12418 22.4165 -20.9543 -74.1353 -0.420514 -74.7472 4.96091 TIMING: 48426000 CPU: 64993.3, 0.0089944/step Wall: 64993.3, 0.0089944/step, 3.93255 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48426000 1901.7822 10391.6778 6915.1817 83.6298 -67861.8501 -675.1749 0.0000 0.0000 21704.1718 -27540.5816 306.7126 -49244.7533 -27363.7357 309.8843 -226.6768 -201.6516 311373.2957 0.7127 2.1198 LDB: ============= START OF LOAD BALANCING ============== 64996.1 LDB: ============== END OF LOAD BALANCING =============== 64996.1 LDB: =============== DONE WITH MIGRATION ================ 64996.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 64996.5 LDB: Largest compute 72 load 0.037653 is 12.5% of average load 0.301039 LDB: Average compute 0.011378 is 3.8% of average load 0.301039 LDB: TIME 64996.5 LOAD: AVG 0.301039 MAX 0.325291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 64996.5 LOAD: AVG 0.301039 MAX 0.325291 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 64996.5 LOAD: AVG 0.301039 MAX 0.318917 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 64996.5 LDB: =============== DONE WITH MIGRATION ================ 64996.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48426500 49.0198 -9.64381 208.95 -9.64381 -1267.21 -73.6391 208.95 -73.6391 -347.32 GPRESSURE: 48426500 -120.989 -45.1069 197.729 -116.977 -1052.86 -198.957 60.5386 -81.0205 -321.051 PRESSAVG: 48426500 69.3606 -25.6872 -70.7728 -25.6872 -31.4536 -8.40043 -70.7728 -8.40043 7.39823 GPRESSAVG: 48426500 69.2176 -25.8501 -70.5834 -25.528 -32.3326 -7.97252 -70.5685 -6.68872 8.38629 TIMING: 48426500 CPU: 64997.7, 0.00891595/step Wall: 64997.7, 0.00891595/step, 3.89701 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48426500 1892.7442 10380.6750 6858.4035 87.9145 -67991.5308 -671.4110 0.0000 0.0000 21964.2413 -27478.9632 310.3878 -49443.2046 -27314.3856 308.3434 -521.8373 -498.3007 310603.0945 15.1017 15.0904 PRESSURE: 48427000 -803.966 -26.1904 -137.644 -26.1904 -89.3937 423.891 -137.644 423.891 -160.917 GPRESSURE: 48427000 -549.845 -131.134 -205.626 -83.9114 -203.599 379.314 -50.6108 353.101 -280.164 PRESSAVG: 48427000 39.6419 -41.2286 2.18473 -41.2286 -38.5154 10.2678 2.18473 10.2678 7.31372 GPRESSAVG: 48427000 40.8638 -41.089 1.59166 -42.9335 -39.0295 11.2238 2.05078 11.4947 7.48596 TIMING: 48427000 CPU: 65002.2, 0.00888053/step Wall: 65002.2, 0.00888053/step, 3.8803 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48427000 1843.0296 10431.6946 6824.2293 77.1510 -67881.7337 -636.2362 0.0000 0.0000 21904.2823 -27437.5831 309.5405 -49341.8654 -27263.7733 309.8784 -351.4259 -344.5360 311144.0672 2.8134 3.1067 PRESSURE: 48427500 852.831 -295.488 -553.47 -295.488 -302.362 226.992 -553.47 226.992 17.8244 GPRESSURE: 48427500 759.3 -133.342 -437.784 -198.776 -214.247 150.378 -515.435 185.768 155.914 PRESSAVG: 48427500 42.8629 -28.1061 9.87792 -28.1061 -30.2973 14.1441 9.87792 14.1441 -25.435 GPRESSAVG: 48427500 40.9653 -26.5263 10.2277 -28.6497 -33.1008 12.6001 8.28023 14.9213 -24.482 TIMING: 48427500 CPU: 65006.6, 0.00887951/step Wall: 65006.6, 0.00887951/step, 3.87862 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48427500 1896.8927 10428.7957 6910.1408 80.9276 -67643.9750 -750.3226 0.0000 0.0000 21885.9446 -27191.5961 309.2813 -49077.5407 -27027.6674 309.9363 189.4310 233.6556 309330.7697 -4.2898 -5.5392 LDB: ============= START OF LOAD BALANCING ============== 65010.3 LDB: ============== END OF LOAD BALANCING =============== 65010.3 LDB: =============== DONE WITH MIGRATION ================ 65010.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65010.7 LDB: Largest compute 280 load 0.038517 is 12.9% of average load 0.298868 LDB: Average compute 0.011353 is 3.8% of average load 0.298868 LDB: TIME 65010.7 LOAD: AVG 0.298868 MAX 0.323845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65010.7 LOAD: AVG 0.298868 MAX 0.323845 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65010.7 LOAD: AVG 0.298868 MAX 0.31676 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65010.7 LDB: =============== DONE WITH MIGRATION ================ 65010.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48428000 721.92 359.026 -175.437 359.026 -86.1502 -3.26126 -175.437 -3.26126 -70.1309 GPRESSURE: 48428000 567.169 447.266 -18.6675 361.673 -19.474 -54.1474 77.0354 -89.4415 61.7943 PRESSAVG: 48428000 50.7704 -9.82972 -46.5643 -9.82972 -31.8477 8.95562 -46.5643 8.95562 32.7672 GPRESSAVG: 48428000 51.37 -10.5167 -44.8651 -10.7861 -31.7595 10.1577 -45.8535 8.77079 33.1264 TIMING: 48428000 CPU: 65011.1, 0.008982/step Wall: 65011.1, 0.008982/step, 3.92214 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48428000 1913.1014 10469.8777 6865.1151 72.2445 -67869.3843 -498.3370 0.0000 0.0000 21913.5754 -27133.8073 309.6718 -49047.3827 -26962.8682 311.4832 188.5462 203.1630 310891.1122 17.2300 17.5790 PRESSURE: 48428500 487.299 208.831 422.795 208.831 438.248 114.592 422.795 114.592 189.34 GPRESSURE: 48428500 550.751 444.534 420.206 272.31 434.99 50.2939 359.255 -41.9139 164.864 PRESSAVG: 48428500 50.9482 -39.9053 -60.2624 -39.9053 -85.4485 -11.2808 -60.2624 -11.2808 -13.834 GPRESSAVG: 48428500 50.3849 -39.8099 -62.5869 -40.4961 -85.3698 -12.8081 -58.6707 -10.3107 -14.4453 TIMING: 48428500 CPU: 65015.6, 0.00897085/step Wall: 65015.6, 0.00897085/step, 3.91602 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48428500 1858.9825 10414.0109 6884.2461 77.9980 -68065.4773 -465.5784 0.0000 0.0000 22063.9403 -27231.8779 311.7967 -49295.8182 -27057.1971 311.1587 371.6291 383.5347 309733.7825 -16.1114 -16.4767 PRESSURE: 48429000 -756.196 -339.938 9.29932 -339.938 10.2866 -216.766 9.29932 -216.766 -307.995 GPRESSURE: 48429000 -726.837 -296.367 -70.5917 -554.04 63.806 -211.617 17.4863 -306.835 -337.14 PRESSAVG: 48429000 38.4755 -39.2545 -2.91291 -39.2545 -53.7704 -9.11013 -2.91291 -9.11013 5.98088 GPRESSAVG: 48429000 39.1823 -38.1227 -3.23468 -38.3391 -52.667 -9.70988 -0.499394 -7.893 7.38686 TIMING: 48429000 CPU: 65020, 0.00890955/step Wall: 65020, 0.00890955/step, 3.88803 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48429000 1879.4911 10505.4644 6855.4797 88.2649 -67651.7826 -712.0432 0.0000 0.0000 21926.3890 -27108.7368 309.8529 -49035.1257 -26934.6716 311.3511 -351.3012 -333.3902 311051.7113 -3.1047 -2.0326 LDB: ============= START OF LOAD BALANCING ============== 65024.7 LDB: ============== END OF LOAD BALANCING =============== 65024.7 LDB: =============== DONE WITH MIGRATION ================ 65024.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65025 LDB: Largest compute 122 load 0.038224 is 12.8% of average load 0.299788 LDB: Average compute 0.011385 is 3.8% of average load 0.299788 LDB: TIME 65025 LOAD: AVG 0.299788 MAX 0.319635 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65025 LOAD: AVG 0.299788 MAX 0.319635 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65025 LOAD: AVG 0.299788 MAX 0.317765 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65025 LDB: =============== DONE WITH MIGRATION ================ 65025 Info: useSync: 1 useProxySync: 0 PRESSURE: 48429500 143.909 -369.308 37.3331 -369.308 -138.237 -187.967 37.3331 -187.967 -118.042 GPRESSURE: 48429500 -25.8267 -79.0356 161.752 -141.101 32.3196 -340.849 -50.9365 -271.75 -61.682 PRESSAVG: 48429500 18.6891 -21.8563 -26.4251 -21.8563 -27.1152 22.2575 -26.4251 22.2575 -0.0199998 GPRESSAVG: 48429500 18.562 -21.3251 -26.1152 -20.7158 -28.3683 22.3547 -25.2705 20.6126 -0.25788 TIMING: 48429500 CPU: 65024.5, 0.00894195/step Wall: 65024.5, 0.00894195/step, 3.90092 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48429500 1936.7872 10432.9603 6834.7868 70.2140 -67596.7076 -658.2367 0.0000 0.0000 21792.9176 -27187.2784 307.9667 -48980.1960 -27016.8516 310.6827 -37.4568 -18.3964 310345.4323 -2.8154 -3.3547 WRITING COORDINATES TO DCD FILE AT STEP 48430000 WRITING COORDINATES TO RESTART FILE AT STEP 48430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48430000 643.422 53.9256 -90.6453 53.9256 50.6941 -119.407 -90.6453 -119.407 -462.055 GPRESSURE: 48430000 671.088 107.942 -153.765 -36.3658 227.198 -125.441 -63.7302 9.2369 -639.789 PRESSAVG: 48430000 100.488 -13.9838 15.4456 -13.9838 -15.5791 -40.5466 15.4456 -40.5466 1.58881 GPRESSAVG: 48430000 99.1655 -14.2255 12.4571 -13.376 -16.6762 -37.8171 15.2899 -41.3081 2.58494 TIMING: 48430000 CPU: 65029, 0.00906264/step Wall: 65029, 0.00906264/step, 3.95232 hours remaining, 3763.257812 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: 48430000 1888.0893 10286.5439 6901.1865 78.0721 -67737.5031 -606.3724 0.0000 0.0000 22028.6548 -27161.3288 311.2980 -49189.9836 -26984.2252 310.1074 77.3535 86.1654 310567.9668 28.8327 28.3581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48430000 WRITING VELOCITIES TO RESTART FILE AT STEP 48430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48430500 -183.553 -97.3427 -378.532 -97.3427 171.527 -160.929 -378.532 -160.929 -205.334 GPRESSURE: 48430500 -234.756 -363.569 -282.101 -16.3944 279.892 -160.792 -208.666 -66.9543 -262.445 PRESSAVG: 48430500 21.2903 38.8579 -11.1493 38.8579 -28.5299 -12.7939 -11.1493 -12.7939 1.9327 GPRESSAVG: 48430500 21.8709 37.9859 -10.8087 41.1721 -29.0429 -11.7327 -8.90827 -14.689 3.05895 TIMING: 48430500 CPU: 65033.5, 0.00899767/step Wall: 65033.5, 0.00899767/step, 3.92274 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48430500 1943.2393 10331.1246 6819.9364 88.1137 -67568.2215 -773.6453 0.0000 0.0000 21926.3042 -27233.1486 309.8517 -49159.4528 -27069.4472 310.4491 -72.4531 -72.4364 311088.5739 -1.7690 -1.3710 LDB: ============= START OF LOAD BALANCING ============== 65039.1 LDB: ============== END OF LOAD BALANCING =============== 65039.1 LDB: =============== DONE WITH MIGRATION ================ 65039.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65039.4 LDB: Largest compute 280 load 0.040464 is 13.5% of average load 0.300523 LDB: Average compute 0.011385 is 3.8% of average load 0.300523 LDB: TIME 65039.4 LOAD: AVG 0.300523 MAX 0.32427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65039.4 LOAD: AVG 0.300523 MAX 0.32427 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65039.4 LOAD: AVG 0.300523 MAX 0.318439 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65039.4 LDB: =============== DONE WITH MIGRATION ================ 65039.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48431000 -70.9091 4.47552 -194.92 4.47552 250.344 -24.866 -194.92 -24.866 -191.821 GPRESSURE: 48431000 -57.22 67.9997 -85.4455 -117.287 176.683 113.086 -282.673 -348.834 -72.877 PRESSAVG: 48431000 -68.3759 -7.43615 -8.57219 -7.43615 76.3114 5.3182 -8.57219 5.3182 1.67596 GPRESSAVG: 48431000 -68.4448 -7.30794 -10.5689 -8.81444 74.9517 5.36926 -9.21184 7.85155 1.84282 TIMING: 48431000 CPU: 65038, 0.00899354/step Wall: 65038, 0.00899354/step, 3.91969 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48431000 1895.5032 10199.1415 6915.9456 82.7649 -67719.1836 -652.8473 0.0000 0.0000 22028.2880 -27250.3877 311.2929 -49278.6757 -27075.3956 311.0644 -4.1285 15.5286 310348.8879 3.2038 2.7833 PRESSURE: 48431500 237.498 -179.558 -151.766 -179.558 189.771 168.322 -151.766 168.322 63.0233 GPRESSURE: 48431500 212.913 -165.714 -179.724 -129.922 155.059 198.894 42.3456 260.965 193.622 PRESSAVG: 48431500 -17.8834 -8.0871 -26.7076 -8.0871 8.55764 -25.1869 -26.7076 -25.1869 -1.77463 GPRESSAVG: 48431500 -17.4113 -6.76513 -28.3929 -7.00911 7.91867 -25.6055 -26.8632 -24.1644 -1.53332 TIMING: 48431500 CPU: 65042.5, 0.00885853/step Wall: 65042.5, 0.00885852/step, 3.85961 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48431500 1771.6668 10387.2117 6847.8895 87.8065 -67729.6093 -569.1468 0.0000 0.0000 22051.0498 -27153.1316 311.6145 -49204.1814 -26976.6198 310.8002 163.4307 187.1977 309790.4443 -3.7001 -3.6753 PRESSURE: 48432000 34.7324 -22.7148 356.381 -22.7148 263.408 -21.62 356.381 -21.62 -139.147 GPRESSURE: 48432000 100.717 -17.2416 331.966 -60.2118 237.172 -309.227 159.391 -18.8986 -141.068 PRESSAVG: 48432000 34.8198 1.35606 14.507 1.35606 -4.03231 -12.2147 14.507 -12.2147 -8.67911 GPRESSAVG: 48432000 35.8518 2.36446 12.6912 0.554444 -5.98424 -13.422 11.1321 -11.3998 -7.69227 TIMING: 48432000 CPU: 65046.9, 0.00881565/step Wall: 65046.9, 0.00881565/step, 3.8397 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48432000 1910.1132 10399.4336 6872.4060 73.1058 -68225.2575 -482.6541 0.0000 0.0000 22112.6324 -27340.2206 312.4848 -49452.8530 -27168.1344 310.4355 52.9979 65.6071 309895.1428 7.3695 7.3918 PRESSURE: 48432500 862.857 -465.796 60.1515 -465.796 83.234 -125.039 60.1515 -125.039 -19.3995 GPRESSURE: 48432500 938.196 -271.27 109.577 -581.335 45.7966 -5.02386 163.09 -117.865 -54.9453 PRESSAVG: 48432500 17.3275 -3.40362 3.8302 -3.40362 -59.9065 10.9947 3.8302 10.9947 40.617 GPRESSAVG: 48432500 16.9754 -6.24032 5.97732 -3.20307 -62.5029 11.4344 4.43764 12.1981 38.7045 TIMING: 48432500 CPU: 65051.3, 0.00891607/step Wall: 65051.3, 0.00891607/step, 3.88221 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48432500 1904.1536 10489.9581 6843.4172 84.9340 -67955.9829 -628.1807 0.0000 0.0000 22158.2032 -27103.4974 313.1288 -49261.7006 -26927.3656 311.1911 308.8972 309.6826 310004.7668 -0.6540 -2.2743 LDB: ============= START OF LOAD BALANCING ============== 65053.3 LDB: ============== END OF LOAD BALANCING =============== 65053.3 LDB: =============== DONE WITH MIGRATION ================ 65053.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65053.6 LDB: Largest compute 280 load 0.040259 is 13.4% of average load 0.299692 LDB: Average compute 0.011362 is 3.8% of average load 0.299692 LDB: TIME 65053.6 LOAD: AVG 0.299692 MAX 0.330436 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65053.6 LOAD: AVG 0.299692 MAX 0.330436 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65053.6 LOAD: AVG 0.299692 MAX 0.316999 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65053.6 LDB: =============== DONE WITH MIGRATION ================ 65053.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48433000 534.565 -139.277 -253.743 -139.277 -450.762 -379.545 -253.743 -379.545 -483.576 GPRESSURE: 48433000 592.311 -116.258 -258.171 -156.7 -448.07 -311.128 -159.165 -232.444 -471.044 PRESSAVG: 48433000 28.3509 -59.3129 -54.1433 -59.3129 -27.9566 -34.7145 -54.1433 -34.7145 -3.41161 GPRESSAVG: 48433000 27.9876 -57.2102 -54.2969 -60.5876 -28.8145 -35.3923 -52.5753 -35.2657 -3.33411 TIMING: 48433000 CPU: 65055.8, 0.00894722/step Wall: 65055.8, 0.00894722/step, 3.89453 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48433000 1846.5746 10310.7198 6853.3214 88.9386 -67628.1856 -726.9859 0.0000 0.0000 22035.1380 -27220.4791 311.3897 -49255.6171 -27041.1666 311.2344 -133.2578 -108.9342 310836.1214 -1.0058 -1.3870 PRESSURE: 48433500 -4.82442 -67.5473 -80.907 -67.5473 -178.62 -111.966 -80.907 -111.966 -245.75 GPRESSURE: 48433500 158.863 -175.325 -240.064 -56.0846 -293.582 -10.7019 -43.6886 -145.657 -185.706 PRESSAVG: 48433500 3.00571 -64.5237 -32.8299 -64.5237 -55.4875 -49.2269 -32.8299 -49.2269 10.8146 GPRESSAVG: 48433500 3.62194 -66.9184 -34.2235 -64.519 -56.8262 -48.1267 -31.9539 -49.4691 10.3395 TIMING: 48433500 CPU: 65060.2, 0.00882124/step Wall: 65060.2, 0.00882124/step, 3.83846 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48433500 1913.2786 10253.3283 6872.4430 81.7654 -67843.5340 -487.9250 0.0000 0.0000 22016.0188 -27194.6249 311.1195 -49210.6437 -27010.7824 310.2461 -143.0647 -106.8084 311682.1902 -13.8891 -14.2883 PRESSURE: 48434000 -107.677 236.508 -6.70282 236.508 -695.32 -25.7772 -6.70282 -25.7772 238.321 GPRESSURE: 48434000 -237.756 -64.039 139.496 100.309 -571.739 -71.409 358.379 53.3418 344.56 PRESSAVG: 48434000 19.5146 -58.2623 3.49804 -58.2623 -28.7922 -8.56083 3.49804 -8.56083 -14.4763 GPRESSAVG: 48434000 18.1967 -55.6629 3.33427 -59.1818 -26.6799 -8.71828 3.8952 -6.75149 -13.8027 TIMING: 48434000 CPU: 65064.6, 0.00883467/step Wall: 65064.6, 0.00883467/step, 3.84308 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48434000 1867.8034 10292.8124 6830.9022 83.2234 -67862.9688 -636.2997 0.0000 0.0000 22088.8627 -27335.6644 312.1489 -49424.5271 -27143.8046 309.9126 -188.2252 -154.9784 309752.9224 -7.9180 -7.4286 LDB: ============= START OF LOAD BALANCING ============== 65067.5 LDB: ============== END OF LOAD BALANCING =============== 65067.5 LDB: =============== DONE WITH MIGRATION ================ 65067.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65067.8 LDB: Largest compute 280 load 0.041487 is 13.8% of average load 0.300027 LDB: Average compute 0.011353 is 3.8% of average load 0.300027 LDB: TIME 65067.8 LOAD: AVG 0.300027 MAX 0.320384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65067.8 LOAD: AVG 0.300027 MAX 0.320384 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65067.8 LOAD: AVG 0.300027 MAX 0.317596 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65067.8 LDB: =============== DONE WITH MIGRATION ================ 65067.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48434500 -333.853 -180.084 196.499 -180.084 -149.251 -40.8148 196.499 -40.8148 488.813 GPRESSURE: 48434500 -117.659 13.6615 364.151 -114.077 -171.203 58.0409 179.794 -220.881 344.842 PRESSAVG: 48434500 -24.2451 -34.8304 -18.4732 -34.8304 57.699 -62.7578 -18.4732 -62.7578 -47.6214 GPRESSAVG: 48434500 -25.2043 -33.2498 -17.2876 -34.0804 57.9204 -63.1599 -21.1645 -63.3686 -47.5645 TIMING: 48434500 CPU: 65069.1, 0.0088921/step Wall: 65069.1, 0.0088921/step, 3.86683 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48434500 1876.8627 10353.9782 6824.9563 85.4340 -67464.8734 -762.5083 0.0000 0.0000 21838.5738 -27247.5767 308.6119 -49086.1505 -27081.0749 310.2497 1.9031 18.6600 311978.9437 -4.7225 -4.9495 WRITING COORDINATES TO DCD FILE AT STEP 48435000 WRITING COORDINATES TO RESTART FILE AT STEP 48435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48435000 -149.639 34.3521 -115.519 34.3521 -47.3067 262.218 -115.519 262.218 42.2333 GPRESSURE: 48435000 73.3621 -21.7267 -5.65523 155.612 -67.3317 344.217 228.994 323.501 -192.249 PRESSAVG: 48435000 15.7558 43.2398 -1.10081 43.2398 -35.6887 -4.86538 -1.10081 -4.86538 0.0988504 GPRESSAVG: 48435000 16.466 43.4904 -0.340597 44.4386 -36.1568 -5.17439 -0.0122699 -6.26943 0.880559 TIMING: 48435000 CPU: 65073.6, 0.00899756/step Wall: 65073.6, 0.00899756/step, 3.91144 hours remaining, 3763.257812 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: 48435000 1821.3293 10292.9169 6840.3041 76.1332 -67856.1746 -537.8080 0.0000 0.0000 21976.6799 -27386.6192 310.5636 -49363.2991 -27214.4020 309.3868 -51.5709 -62.0730 311817.9161 -6.6113 -6.2701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48435000 PRESSURE: 48435500 484.569 272.763 -297.736 272.763 202.563 198.787 -297.736 198.787 365.975 GPRESSURE: 48435500 437.605 347.164 -307.115 244.071 173.066 202.68 -419.243 316.375 551.63 PRESSAVG: 48435500 11.6113 45.3367 54.2613 45.3367 7.92586 -49.6072 54.2613 -49.6072 4.18548 GPRESSAVG: 48435500 10.8296 44.1156 54.0185 43.7435 7.3449 -50.3791 57.3379 -50.4144 4.37598 TIMING: 48435500 CPU: 65078, 0.00894664/step Wall: 65078, 0.00894664/step, 3.88806 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48435500 1852.2596 10236.9558 6842.8166 83.3046 -67667.3841 -802.8605 0.0000 0.0000 22035.0167 -27419.8913 311.3879 -49454.9080 -27246.7116 310.3180 351.0356 387.4337 310197.7220 7.9075 7.5168 LDB: ============= START OF LOAD BALANCING ============== 65081.8 LDB: ============== END OF LOAD BALANCING =============== 65081.8 LDB: =============== DONE WITH MIGRATION ================ 65081.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65082.1 LDB: Largest compute 280 load 0.043556 is 14.5% of average load 0.299533 LDB: Average compute 0.011329 is 3.8% of average load 0.299533 LDB: TIME 65082.1 LOAD: AVG 0.299533 MAX 0.326259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65082.1 LOAD: AVG 0.299533 MAX 0.326259 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65082.1 LOAD: AVG 0.299533 MAX 0.316932 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65082.1 LDB: =============== DONE WITH MIGRATION ================ 65082.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48436000 -618.602 210.317 -208.072 210.317 261.212 -207.425 -208.072 -207.425 -118.769 GPRESSURE: 48436000 -405.095 27.6054 -66.0485 353.274 245.429 -130.608 -227.389 -346.75 -200.633 PRESSAVG: 48436000 -1.47306 25.9632 17.246 25.9632 22.0203 14.2527 17.246 14.2527 15.844 GPRESSAVG: 48436000 -2.37122 24.6038 19.9247 26.2033 21.5363 14.6839 16.583 15.3247 17.3705 TIMING: 48436000 CPU: 65082.5, 0.00891239/step Wall: 65082.5, 0.00891239/step, 3.87194 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48436000 1866.2318 10407.1056 6895.3717 80.1670 -67497.6752 -732.2206 0.0000 0.0000 22012.7838 -26968.2357 311.0738 -48981.0196 -26798.1833 310.4577 -158.7197 -120.0994 312135.8749 12.1304 12.1785 PRESSURE: 48436500 -135.467 -143.271 602.139 -143.271 -374.021 395.366 602.139 395.366 101.515 GPRESSURE: 48436500 27.7541 -136.012 685.17 7.18779 -312.009 303.973 443.785 488.203 -99.4754 PRESSAVG: 48436500 -7.96862 -21.666 62.6476 -21.666 43.3839 36.8058 62.6476 36.8058 8.28275 GPRESSAVG: 48436500 -8.51938 -20.6876 61.1721 -21.6554 44.1266 36.7505 62.649 38.2466 7.65477 TIMING: 48436500 CPU: 65086.9, 0.00886184/step Wall: 65086.9, 0.00886184/step, 3.84874 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48436500 1901.0130 10426.3278 6917.9916 78.2386 -67833.1483 -720.9705 0.0000 0.0000 21955.4070 -27275.1408 310.2629 -49230.5478 -27095.9457 311.8794 -135.9910 -127.9101 310787.6586 14.5660 14.4207 PRESSURE: 48437000 34.1378 -223.925 -339.595 -223.925 -206.304 167.517 -339.595 167.517 142.155 GPRESSURE: 48437000 34.3142 -202.364 -417.142 -164.748 -119.247 114.579 -105.607 138.731 197.358 PRESSAVG: 48437000 47.4789 5.89642 27.7773 5.89642 -63.5822 40.5988 27.7773 40.5988 5.79717 GPRESSAVG: 48437000 50.2277 7.01406 27.3762 6.03186 -64.9654 41.7434 27.966 40.5617 7.15873 TIMING: 48437000 CPU: 65091.4, 0.00889666/step Wall: 65091.4, 0.00889666/step, 3.86264 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48437000 1953.4844 10359.4814 6860.7898 92.3095 -67910.8087 -464.5485 0.0000 0.0000 22026.1023 -27083.1897 311.2620 -49109.2920 -26909.2939 310.2239 -10.0037 37.4750 312559.0334 -3.4354 -2.5263 LDB: ============= START OF LOAD BALANCING ============== 65096 LDB: ============== END OF LOAD BALANCING =============== 65096 LDB: =============== DONE WITH MIGRATION ================ 65096 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65096.3 LDB: Largest compute 123 load 0.038488 is 12.9% of average load 0.299300 LDB: Average compute 0.011337 is 3.8% of average load 0.299300 LDB: TIME 65096.3 LOAD: AVG 0.2993 MAX 0.322124 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65096.3 LOAD: AVG 0.2993 MAX 0.322124 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65096.3 LOAD: AVG 0.2993 MAX 0.317187 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65096.3 LDB: =============== DONE WITH MIGRATION ================ 65096.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48437500 837.173 343.907 162.427 343.907 159.698 -8.77839 162.427 -8.77839 -627.621 GPRESSURE: 48437500 688.807 147.993 238.543 94.9804 213.507 -30.8568 -40.1796 -185.133 -467.205 PRESSAVG: 48437500 54.016 -18.8418 37.7522 -18.8418 -87.0696 25.9127 37.7522 25.9127 11.403 GPRESSAVG: 48437500 52.995 -19.6672 39.5209 -18.7911 -86.7337 25.903 38.4649 25.0493 11.9152 TIMING: 48437500 CPU: 65095.8, 0.00887142/step Wall: 65095.8, 0.00887142/step, 3.85044 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48437500 1833.3391 10201.6551 6889.3002 77.3440 -67761.5483 -535.6670 0.0000 0.0000 21963.8628 -27331.7142 310.3824 -49295.5770 -27155.2978 311.2021 123.0830 145.0366 311688.8942 -7.2169 -7.2745 PRESSURE: 48438000 460.772 141.194 82.9363 141.194 667.512 -130.444 82.9363 -130.444 165.175 GPRESSURE: 48438000 397.328 58.3735 133.918 206.865 694.402 -221.66 78.2477 -102.342 284.549 PRESSAVG: 48438000 52.0297 21.5258 -13.9016 21.5258 -53.103 -53.2812 -13.9016 -53.2812 -8.53914 GPRESSAVG: 48438000 53.6295 19.7587 -13.4194 23.02 -53.9236 -53.3409 -13.4619 -55.5419 -9.75615 TIMING: 48438000 CPU: 65100.2, 0.00885054/step Wall: 65100.2, 0.00885054/step, 3.84015 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48438000 1850.9969 10354.7565 6892.5889 78.4320 -67867.1699 -633.0616 0.0000 0.0000 22017.6884 -27305.7689 311.1431 -49323.4573 -27130.7138 310.1197 431.1530 458.7596 310934.6131 -3.2042 -3.3501 PRESSURE: 48438500 178.468 268.332 319.76 268.332 102.43 -248.625 319.76 -248.625 -328.939 GPRESSURE: 48438500 351.379 323.383 252.109 56.1869 -92.1923 -271.708 374.733 -141.332 -257.728 PRESSAVG: 48438500 55.2875 45.094 -0.0879723 45.094 -51.0251 19.2901 -0.0879723 19.2901 -44.7277 GPRESSAVG: 48438500 55.1054 45.1845 -1.42404 43.4195 -50.3456 17.4089 -0.227641 20.4905 -45.5635 TIMING: 48438500 CPU: 65104.7, 0.00888802/step Wall: 65104.7, 0.00888802/step, 3.85518 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48438500 1866.1396 10483.0083 6809.0715 76.5581 -67709.8031 -671.2106 0.0000 0.0000 21826.0264 -27320.2097 308.4346 -49146.2361 -27153.8115 310.4614 -16.0135 0.4862 311211.3832 -13.4884 -13.6012 LDB: ============= START OF LOAD BALANCING ============== 65110.2 LDB: ============== END OF LOAD BALANCING =============== 65110.2 LDB: =============== DONE WITH MIGRATION ================ 65110.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65110.5 LDB: Largest compute 280 load 0.044043 is 14.6% of average load 0.301753 LDB: Average compute 0.011438 is 3.8% of average load 0.301753 LDB: TIME 65110.5 LOAD: AVG 0.301753 MAX 0.32764 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65110.5 LOAD: AVG 0.301753 MAX 0.32764 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65110.5 LOAD: AVG 0.301753 MAX 0.319589 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65110.5 LDB: =============== DONE WITH MIGRATION ================ 65110.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48439000 267.401 -332.965 224.396 -332.965 190.525 -46.7768 224.396 -46.7768 -50.4285 GPRESSURE: 48439000 129.555 -235.612 234.273 -246.21 445.669 38.4513 135.723 -83.6049 -118.029 PRESSAVG: 48439000 -9.01402 -7.92876 -32.7079 -7.92876 29.2334 -1.67468 -32.7079 -1.67468 14.3663 GPRESSAVG: 48439000 -7.53528 -7.94169 -33.6937 -7.6531 28.6946 1.03681 -34.4118 -2.24506 14.5429 TIMING: 48439000 CPU: 65109.1, 0.00890877/step Wall: 65109.1, 0.00890877/step, 3.86294 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48439000 1818.6870 10252.2932 6850.1114 83.2800 -67660.1920 -842.3370 0.0000 0.0000 21887.5123 -27610.6452 309.3035 -49498.1575 -27438.5618 309.0668 135.8327 152.3984 309657.4892 11.5286 11.9008 PRESSURE: 48439500 315.334 -227.586 -321.28 -227.586 -406.901 242.597 -321.28 242.597 -173.601 GPRESSURE: 48439500 224.587 -313.054 -111.594 -221.621 -316.69 251.097 -384.199 381.89 -114.028 PRESSAVG: 48439500 -24.4575 50.5258 64.8157 50.5258 47.303 -9.62533 64.8157 -9.62533 18.0284 GPRESSAVG: 48439500 -24.8086 47.3762 66.752 49.7745 46.4952 -9.56069 64.6228 -10.0107 19.0936 TIMING: 48439500 CPU: 65113.6, 0.00891355/step Wall: 65113.6, 0.00891355/step, 3.86377 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48439500 1850.3291 10336.4516 6875.8999 91.1893 -67731.6565 -548.5621 0.0000 0.0000 21934.3711 -27191.9777 309.9657 -49126.3488 -27009.6117 309.2400 -88.3894 -68.7104 311076.7463 13.6246 13.5934 WRITING COORDINATES TO DCD FILE AT STEP 48440000 WRITING COORDINATES TO RESTART FILE AT STEP 48440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48440000 -339.576 17.4146 20.3545 17.4146 62.032 393.22 20.3545 393.22 114.399 GPRESSURE: 48440000 -241.587 150.259 79.7282 185.463 178.618 446.627 144.901 232.756 -27.6229 PRESSAVG: 48440000 38.2762 -39.2189 -4.37836 -39.2189 -11.6596 25.3175 -4.37836 25.3175 -7.67059 GPRESSAVG: 48440000 39.7663 -36.3987 -4.63972 -38.98 -13.2283 25.8384 -4.58151 24.4447 -9.63639 TIMING: 48440000 CPU: 65118, 0.00886482/step Wall: 65118, 0.00886482/step, 3.84142 hours remaining, 3763.257812 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: 48440000 1890.4802 10265.6877 6836.2984 79.5038 -67789.9656 -623.0366 0.0000 0.0000 21805.9505 -27535.0816 308.1509 -49341.0321 -27365.2474 309.3097 -54.3818 -30.1970 312822.9856 6.3153 5.6339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48440000 PRESSURE: 48440500 -695.076 -258.624 24.818 -258.624 -573.328 -195.015 24.818 -195.015 -683.527 GPRESSURE: 48440500 -554.106 -137.885 -167.087 -273.232 -612.166 -131.607 -26.4867 -3.69999 -692.335 PRESSAVG: 48440500 16.5722 6.81856 -24.6907 6.81856 29.9135 17.4623 -24.6907 17.4623 -18.0758 GPRESSAVG: 48440500 17.6405 7.04252 -25.404 5.59869 32.0357 18.9213 -24.4724 16.5386 -16.7901 TIMING: 48440500 CPU: 65122.5, 0.00891128/step Wall: 65122.5, 0.00891128/step, 3.86032 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48440500 1918.4986 10362.4135 6861.1127 78.4488 -67927.5508 -627.0836 0.0000 0.0000 21660.0547 -27674.1061 306.0892 -49334.1608 -27503.0605 307.3448 -650.6435 -619.5358 311765.2995 9.4700 10.9621 LDB: ============= START OF LOAD BALANCING ============== 65124.4 LDB: ============== END OF LOAD BALANCING =============== 65124.4 LDB: =============== DONE WITH MIGRATION ================ 65124.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65124.8 LDB: Largest compute 280 load 0.038011 is 12.7% of average load 0.298354 LDB: Average compute 0.011314 is 3.8% of average load 0.298354 LDB: TIME 65124.8 LOAD: AVG 0.298354 MAX 0.329752 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65124.8 LOAD: AVG 0.298354 MAX 0.329752 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65124.8 LOAD: AVG 0.298354 MAX 0.315886 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65124.8 LDB: =============== DONE WITH MIGRATION ================ 65124.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48441000 129.257 88.2424 -104.888 88.2424 244.294 329.626 -104.888 329.626 190.005 GPRESSURE: 48441000 107.936 128.047 -125.362 -5.95163 240.487 375.556 -106.076 210.684 279.806 PRESSAVG: 48441000 -36.6158 -10.1009 -28.3126 -10.1009 29.8994 14.1511 -28.3126 14.1511 12.8632 GPRESSAVG: 48441000 -35.5726 -9.56286 -30.8932 -11.6404 28.7846 13.8779 -28.4558 13.2634 12.6075 TIMING: 48441000 CPU: 65126.9, 0.00891575/step Wall: 65126.9, 0.00891575/step, 3.86101 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48441000 1825.1586 10372.1961 6844.0958 78.4892 -67848.3916 -543.1514 0.0000 0.0000 21877.9573 -27393.6460 309.1685 -49271.6033 -27239.5278 308.0649 187.8520 209.4098 311309.3106 2.0489 1.9398 PRESSURE: 48441500 31.2999 32.8303 31.1992 32.8303 232.269 502.425 31.1992 502.425 -2.8819 GPRESSURE: 48441500 -32.5961 -8.53285 1.01001 -130.383 234.034 325.072 18.1528 461.62 153.178 PRESSAVG: 48441500 -24.2449 10.079 -45.3389 10.079 29.8689 45.412 -45.3389 45.412 26.0605 GPRESSAVG: 48441500 -26.4145 9.77846 -46.1013 9.22082 29.3926 46.4364 -44.3545 43.1096 25.3472 TIMING: 48441500 CPU: 65131.4, 0.0089519/step Wall: 65131.4, 0.0089519/step, 3.87543 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48441500 1883.1209 10328.8274 6885.4922 92.6824 -67695.2004 -698.2280 0.0000 0.0000 21792.1371 -27411.1684 307.9557 -49203.3055 -27242.1936 309.4867 86.8957 118.2055 311816.9612 10.5615 9.4417 PRESSURE: 48442000 -500.484 0.901384 -39.1536 0.901384 -764.677 -340.166 -39.1536 -340.166 -327.69 GPRESSURE: 48442000 -467.609 -279.23 -5.44675 -46.6678 -565.364 -463.311 63.1375 -140.388 -477.462 PRESSAVG: 48442000 3.02344 -19.7718 -32.6291 -19.7718 -24.9858 19.7692 -32.6291 19.7692 -36.0753 GPRESSAVG: 48442000 3.14244 -19.3224 -32.3927 -20.7007 -22.272 19.5847 -32.3151 18.9834 -35.7759 TIMING: 48442000 CPU: 65135.9, 0.00892404/step Wall: 65135.9, 0.00892404/step, 3.86213 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48442000 1853.8581 10297.2875 6850.9018 84.9925 -67562.9988 -925.4658 0.0000 0.0000 22107.6714 -27293.7533 312.4147 -49401.4247 -27123.2791 309.9881 -530.9503 -503.4786 310218.5983 -19.3459 -18.3018 LDB: ============= START OF LOAD BALANCING ============== 65138.7 LDB: ============== END OF LOAD BALANCING =============== 65138.7 LDB: =============== DONE WITH MIGRATION ================ 65138.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65139.1 LDB: Largest compute 280 load 0.041608 is 13.8% of average load 0.300598 LDB: Average compute 0.011365 is 3.8% of average load 0.300598 LDB: TIME 65139.1 LOAD: AVG 0.300598 MAX 0.324479 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65139.1 LOAD: AVG 0.300598 MAX 0.324479 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65139.1 LOAD: AVG 0.300598 MAX 0.318187 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65139.1 LDB: =============== DONE WITH MIGRATION ================ 65139.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48442500 -466.343 382.432 192.073 382.432 -118.052 131.494 192.073 131.494 -200.422 GPRESSURE: 48442500 -513.127 111.152 160.26 331.194 -108.919 107.702 -20.9097 186.463 -107.499 PRESSAVG: 48442500 -4.21566 -9.34369 13.6645 -9.34369 12.0767 -6.09996 13.6645 -6.09996 -4.31319 GPRESSAVG: 48442500 -4.02954 -10.5835 12.9034 -10.017 12.2422 -5.17522 12.1737 -6.33998 -3.25281 TIMING: 48442500 CPU: 65140.3, 0.00892058/step Wall: 65140.3, 0.00892058/step, 3.85939 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48442500 1932.0273 10466.1271 6836.5669 81.6304 -67794.1050 -691.2171 0.0000 0.0000 21939.3997 -27229.5707 310.0367 -49168.9704 -27062.4230 310.2385 -261.6055 -243.1817 310546.9905 1.1826 1.6533 PRESSURE: 48443000 136.523 -18.6083 -411.414 -18.6083 403.911 -213.974 -411.414 -213.974 627.723 GPRESSURE: 48443000 183.85 21.0012 -298.746 -114.436 483.446 -273.137 -375.005 -215.142 585.01 PRESSAVG: 48443000 -46.6236 40.3917 -36.7974 40.3917 1.20454 10.046 -36.7974 10.046 3.6578 GPRESSAVG: 48443000 -44.578 42.1948 -36.436 39.8264 1.4491 10.1033 -34.5332 9.28085 4.01232 TIMING: 48443000 CPU: 65144.8, 0.00888417/step Wall: 65144.8, 0.00888417/step, 3.8424 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48443000 1887.9785 10496.0297 6861.2883 83.4769 -67774.8944 -594.6105 0.0000 0.0000 21724.8231 -27315.9084 307.0044 -49040.7315 -27144.4171 310.2693 389.3855 417.4355 311652.2368 -13.9204 -13.0389 PRESSURE: 48443500 123.935 -286.467 -521.818 -286.467 375.058 132.501 -521.818 132.501 303.97 GPRESSURE: 48443500 269.981 -325.111 -224.323 -231.26 336.664 133.285 -419.764 131.086 234.049 PRESSAVG: 48443500 -73.1213 -2.71548 -64.2769 -2.71548 35.4713 19.0782 -64.2769 19.0782 -1.11251 GPRESSAVG: 48443500 -74.912 -3.27021 -64.448 0.138974 33.0351 17.6446 -67.4858 18.6497 -0.743875 TIMING: 48443500 CPU: 65149.2, 0.00892859/step Wall: 65149.2, 0.00892859/step, 3.86037 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48443500 1870.2543 10412.8683 6857.4248 73.1429 -67796.6182 -629.4118 0.0000 0.0000 22138.4305 -27073.9091 312.8493 -49212.3396 -26907.9644 310.0664 267.6546 280.2315 311888.1461 -12.9208 -14.2069 LDB: ============= START OF LOAD BALANCING ============== 65153 LDB: ============== END OF LOAD BALANCING =============== 65153 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65153 LDB: ============= START OF LOAD BALANCING ============== 65153.3 LDB: Largest compute 280 load 0.040227 is 13.4% of average load 0.299728 LDB: Average compute 0.011346 is 3.8% of average load 0.299728 LDB: TIME 65153.3 LOAD: AVG 0.299728 MAX 0.32178 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65153.3 LOAD: AVG 0.299728 MAX 0.32178 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65153.3 LOAD: AVG 0.299728 MAX 0.317066 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65153.3 LDB: =============== DONE WITH MIGRATION ================ 65153.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48444000 310.693 -339.935 -33.6893 -339.935 142.911 112.072 -33.6893 112.072 -37.8276 GPRESSURE: 48444000 315.269 -514.91 16.1607 -179.085 144.737 56.6088 -122.981 101.604 44.6848 PRESSAVG: 48444000 3.0788 23.3862 -121.511 23.3862 -5.3111 18.6889 -121.511 18.6889 10.3706 GPRESSAVG: 48444000 2.59687 25.842 -122.231 23.5602 -4.74439 18.5708 -120.771 19.303 12.0356 TIMING: 48444000 CPU: 65153.7, 0.00892501/step Wall: 65153.7, 0.00892501/step, 3.85759 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48444000 1821.8302 10336.6027 6880.0425 92.8830 -67845.6032 -500.7390 0.0000 0.0000 22016.7354 -27198.2484 311.1296 -49214.9838 -27026.1843 309.8111 138.5922 168.2304 311581.0284 2.7128 3.2960 PRESSURE: 48444500 184.752 31.3256 -193.854 31.3256 388.564 89.0266 -193.854 89.0266 236.716 GPRESSURE: 48444500 341.355 102.857 -361.296 -138.655 270.5 115 -241.115 150.145 162.192 PRESSAVG: 48444500 2.84324 38.5078 -52.7212 38.5078 3.78818 -34.2585 -52.7212 -34.2585 -16.917 GPRESSAVG: 48444500 2.76396 40.8626 -54.7434 36.3079 4.4204 -35.5855 -54.1141 -31.4118 -17.3256 TIMING: 48444500 CPU: 65158.1, 0.00888056/step Wall: 65158.1, 0.00888056/step, 3.83714 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48444500 1789.7091 10425.6730 6864.3715 83.4606 -67751.7227 -727.6717 0.0000 0.0000 21923.7006 -27392.4795 309.8149 -49316.1801 -27218.2352 310.3764 270.0105 258.0155 310682.9512 -3.4285 -3.3804 WRITING COORDINATES TO DCD FILE AT STEP 48445000 WRITING COORDINATES TO RESTART FILE AT STEP 48445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48445000 -28.1716 1.79677 -37.9737 1.79677 179.548 -9.51194 -37.9737 -9.51194 -179.475 GPRESSURE: 48445000 71.5901 -19.8406 116.667 50.183 187.079 38.7488 -92.4601 -107.348 -184.087 PRESSAVG: 48445000 -91.635 13.179 -16.2494 13.179 91.1264 11.9879 -16.2494 11.9879 -37.4334 GPRESSAVG: 48445000 -90.6507 12.8181 -14.2197 14.4192 93.1021 13.5543 -18.5196 11.3301 -37.1967 TIMING: 48445000 CPU: 65162.6, 0.00890998/step Wall: 65162.6, 0.00890998/step, 3.84862 hours remaining, 3763.257812 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: 48445000 1874.9783 10365.4579 6839.7842 81.2346 -67896.0115 -465.9783 0.0000 0.0000 21926.8915 -27273.6433 309.8600 -49200.5347 -27102.4058 308.9737 -9.3660 24.8608 311587.4322 -12.6473 -11.5818 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48445000 LDB: ============= START OF LOAD BALANCING ============== 65167.2 LDB: ============== END OF LOAD BALANCING =============== 65167.2 LDB: =============== DONE WITH MIGRATION ================ 65167.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65167.5 LDB: Largest compute 78 load 0.041186 is 13.8% of average load 0.298303 LDB: Average compute 0.011310 is 3.8% of average load 0.298303 LDB: TIME 65167.6 LOAD: AVG 0.298303 MAX 0.323859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65167.6 LOAD: AVG 0.298303 MAX 0.323859 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65167.6 LOAD: AVG 0.298303 MAX 0.315544 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65167.6 LDB: =============== DONE WITH MIGRATION ================ 65167.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48445500 -192.181 239.637 -204.672 239.637 377.244 12.3527 -204.672 12.3527 49.0676 GPRESSURE: 48445500 -48.4046 135.344 -266.698 278.302 365.324 -87.7244 2.70832 128.83 12.1394 PRESSAVG: 48445500 -21.0224 1.59525 28.052 1.59525 40.7308 57.9958 28.052 57.9958 -28.9053 GPRESSAVG: 48445500 -21.4196 1.64696 27.0464 2.04038 40.0508 56.1041 28.4127 58.974 -28.2655 TIMING: 48445500 CPU: 65167, 0.00884918/step Wall: 65167, 0.00884918/step, 3.82112 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48445500 1844.2790 10252.4003 6862.2409 84.7611 -67768.5881 -677.3557 0.0000 0.0000 22099.5965 -27302.6660 312.3006 -49402.2625 -27127.1486 309.7002 78.0437 109.6863 311335.5837 -3.0656 -3.2114 PRESSURE: 48446000 208.423 255.35 367.507 255.35 296.058 -166.67 367.507 -166.67 -493.065 GPRESSURE: 48446000 316.079 194.587 341.913 240.091 244.147 -175.375 429.313 -297.004 -427.867 PRESSAVG: 48446000 -14.6135 3.75311 -28.7461 3.75311 19.3568 20.4591 -28.7461 20.4591 31.3355 GPRESSAVG: 48446000 -15.4069 4.93362 -30.4445 2.88233 20.2087 24.4937 -28.8332 21.4715 33.4963 TIMING: 48446000 CPU: 65171.5, 0.00891353/step Wall: 65171.5, 0.00891353/step, 3.84767 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48446000 1869.0162 10452.4145 6842.0381 85.7619 -67736.1098 -702.8099 0.0000 0.0000 22032.6008 -27157.0882 311.3538 -49189.6890 -26983.8656 310.1252 3.8053 44.1196 310409.6411 12.0263 12.7660 PRESSURE: 48446500 -555.617 -205.806 1.75282 -205.806 -197.828 -68.963 1.75282 -68.963 -480.618 GPRESSURE: 48446500 -623.138 -177.409 -126.036 -178.934 -130.83 78.7635 -48.1513 153.582 -480.473 PRESSAVG: 48446500 68.5375 30.551 -10.6302 30.551 -92.7047 -12.2832 -10.6302 -12.2832 -19.8514 GPRESSAVG: 48446500 69.2748 29.4056 -7.79371 29.3685 -90.7508 -11.3617 -13.5945 -15.4511 -19.0582 TIMING: 48446500 CPU: 65175.9, 0.00892222/step Wall: 65175.9, 0.00892222/step, 3.85019 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48446500 1867.6700 10265.0395 6834.9131 74.9101 -67601.8113 -626.7260 0.0000 0.0000 22043.3935 -27142.6110 311.5063 -49186.0045 -26969.5370 310.9624 -411.3546 -411.4805 312109.8211 -14.6729 -13.5114 LDB: ============= START OF LOAD BALANCING ============== 65181.5 LDB: ============== END OF LOAD BALANCING =============== 65181.5 LDB: =============== DONE WITH MIGRATION ================ 65181.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65181.8 LDB: Largest compute 78 load 0.038254 is 12.8% of average load 0.299008 LDB: Average compute 0.011312 is 3.8% of average load 0.299008 LDB: TIME 65181.8 LOAD: AVG 0.299008 MAX 0.332586 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65181.8 LOAD: AVG 0.299008 MAX 0.332586 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65181.8 LOAD: AVG 0.299008 MAX 0.31635 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65181.8 LDB: =============== DONE WITH MIGRATION ================ 65181.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48447000 6.72121 -447.451 335.297 -447.451 -373.94 76.4703 335.297 76.4703 -606.811 GPRESSURE: 48447000 -134.402 -507.166 398.396 -421.302 -379.912 -36.4477 243.717 276.953 -401.362 PRESSAVG: 48447000 8.10104 13.7646 -59.4764 13.7646 -32.8945 43.8908 -59.4764 43.8908 -2.5115 GPRESSAVG: 48447000 7.9208 14.5283 -60.8326 15.3594 -32.8066 43.0581 -58.9171 45.4944 -4.52865 TIMING: 48447000 CPU: 65180.4, 0.00894123/step Wall: 65180.4, 0.00894123/step, 3.85715 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48447000 1843.0511 10258.4724 6883.5113 77.5053 -67537.0224 -658.3654 0.0000 0.0000 22091.4559 -27041.3918 312.1855 -49132.8477 -26866.3661 310.4961 -324.6765 -305.2254 312447.5121 -9.1017 -9.8048 PRESSURE: 48447500 -293.058 -224.313 307.937 -224.313 -428.644 376.761 307.937 376.761 -0.854852 GPRESSURE: 48447500 -238.431 -56.8798 362.635 -169.463 -495.946 375.686 173.311 364.466 44.6292 PRESSAVG: 48447500 -34.606 71.5421 -51.5271 71.5421 76.8227 76.8395 -51.5271 76.8395 -18.862 GPRESSAVG: 48447500 -35.0952 71.5393 -51.4833 69.8959 75.8714 77.5584 -52.7131 78.5527 -17.9251 TIMING: 48447500 CPU: 65184.9, 0.00890956/step Wall: 65184.9, 0.00890956/step, 3.84225 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48447500 1913.6494 10414.5530 6833.8637 82.9726 -67575.5093 -598.0927 0.0000 0.0000 22136.9065 -26791.6567 312.8278 -48928.5632 -26619.7407 311.6924 -240.8526 -229.9161 312736.0024 7.7849 7.6170 PRESSURE: 48448000 -91.2535 192.033 6.27618 192.033 -378.389 259.571 6.27618 259.571 -181.922 GPRESSURE: 48448000 -270.288 142.305 -13.0574 190.244 -395.543 366.746 4.64492 43.8173 -29.6117 PRESSAVG: 48448000 32.4403 12.0838 -71.7416 12.0838 -17.6768 70.7766 -71.7416 70.7766 -8.5522 GPRESSAVG: 48448000 32.9831 12.1368 -71.7838 13.7603 -16.3345 71.9749 -70.0352 69.9986 -9.1384 TIMING: 48448000 CPU: 65189.3, 0.00889932/step Wall: 65189.3, 0.00889932/step, 3.8366 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48448000 1866.2086 10395.7046 6802.3262 83.4760 -67511.4994 -709.9408 0.0000 0.0000 22061.9036 -27011.8212 311.7679 -49073.7248 -26829.2219 311.3542 -217.1881 -231.8143 312555.2437 2.0704 2.5034 PRESSURE: 48448500 -334.497 -84.7658 385.253 -84.7658 -350.742 123.592 385.253 123.592 -151.458 GPRESSURE: 48448500 -333.703 -98.2224 516.335 -376.746 -293.074 198.514 353.333 -33.1626 -146.828 PRESSAVG: 48448500 -40.6009 -24.5496 -31.4036 -24.5496 45.1519 19.5552 -31.4036 19.5552 -1.29083 GPRESSAVG: 48448500 -40.4566 -23.8717 -31.1842 -26.1442 44.9992 19.4659 -29.6233 17.3115 -2.21193 TIMING: 48448500 CPU: 65193.8, 0.00892341/step Wall: 65193.8, 0.00892341/step, 3.84574 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48448500 1798.7821 10350.7978 6867.9337 83.0445 -67810.2029 -541.8792 0.0000 0.0000 22042.2716 -27209.2524 311.4905 -49251.5240 -27034.5348 311.5047 -278.8989 -257.8684 311562.8629 1.0867 0.7769 LDB: ============= START OF LOAD BALANCING ============== 65195.7 LDB: ============== END OF LOAD BALANCING =============== 65195.7 LDB: =============== DONE WITH MIGRATION ================ 65195.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65196.1 LDB: Largest compute 280 load 0.041995 is 14.0% of average load 0.299812 LDB: Average compute 0.011345 is 3.8% of average load 0.299812 LDB: TIME 65196.1 LOAD: AVG 0.299812 MAX 0.33122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65196.1 LOAD: AVG 0.299812 MAX 0.33122 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65196.1 LOAD: AVG 0.299812 MAX 0.317288 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65196.1 LDB: =============== DONE WITH MIGRATION ================ 65196.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48449000 -466.132 -135.308 -72.0085 -135.308 100.478 -67.387 -72.0085 -67.387 -235.129 GPRESSURE: 48449000 -357.504 -174.334 -235.977 -65.0953 98.1386 108.99 -250.536 -123.762 -324.524 PRESSAVG: 48449000 -37.3812 13.3443 -16.2311 13.3443 26.4586 21.3021 -16.2311 21.3021 4.13091 GPRESSAVG: 48449000 -40.2176 12.9126 -16.5801 13.2092 24.4516 21.8133 -19.6955 23.2343 4.18476 TIMING: 48449000 CPU: 65198.2, 0.00889469/step Wall: 65198.2, 0.00889469/step, 3.83213 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48449000 1866.0839 10442.9939 6895.2005 80.9985 -67946.3386 -508.1430 0.0000 0.0000 22107.7005 -27061.5042 312.4151 -49169.2048 -26884.8292 311.7090 -200.2609 -194.6300 312223.0191 -2.2639 -3.8604 PRESSURE: 48449500 397.4 -177.589 -162.904 -177.589 -25.8245 287.418 -162.904 287.418 -373.56 GPRESSURE: 48449500 269.803 -165.017 -248.51 46.3415 -83.81 147.996 -208.679 487.321 -164.657 PRESSAVG: 48449500 9.70025 42.2629 -4.0935 42.2629 -29.4317 52.7593 -4.0935 52.7593 -17.0788 GPRESSAVG: 48449500 8.26318 41.0137 -4.03568 43.8747 -28.4873 53.3734 -4.78066 52.1747 -15.8014 TIMING: 48449500 CPU: 65202.7, 0.008865/step Wall: 65202.7, 0.008865/step, 3.81811 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48449500 1909.1734 10408.8055 6882.9048 82.9799 -67447.6101 -729.5606 0.0000 0.0000 21838.9289 -27054.3781 308.6169 -48893.3070 -26889.2277 311.5142 -0.6618 7.1118 312593.2487 -12.2701 -12.0085 WRITING COORDINATES TO DCD FILE AT STEP 48450000 WRITING COORDINATES TO RESTART FILE AT STEP 48450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48450000 486.014 -135.668 -247.616 -135.668 55.5524 -47.9312 -247.616 -47.9312 -194.652 GPRESSURE: 48450000 520.913 25.2443 -276.513 -102.339 149.88 -171.247 47.7343 132.187 -299.704 PRESSAVG: 48450000 9.22725 14.6307 -17.3532 14.6307 43.8629 -35.2745 -17.3532 -35.2745 -10.1708 GPRESSAVG: 48450000 9.01147 15.3601 -17.6357 12.8238 45.1681 -35.6142 -15.5497 -34.0977 -11.8909 TIMING: 48450000 CPU: 65207.1, 0.00888335/step Wall: 65207.1, 0.00888335/step, 3.82478 hours remaining, 3763.257812 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: 48450000 1830.3563 10305.5423 6897.8133 75.7539 -67865.8990 -405.8448 0.0000 0.0000 22134.8844 -27027.3936 312.7992 -49162.2780 -26860.1017 311.3854 115.6383 123.6967 311473.6523 14.3064 14.0962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48450000 WRITING VELOCITIES TO RESTART FILE AT STEP 48450000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 65210 LDB: ============== END OF LOAD BALANCING =============== 65210 LDB: =============== DONE WITH MIGRATION ================ 65210 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65210.4 LDB: Largest compute 2551 load 0.042608 is 14.2% of average load 0.299478 LDB: Average compute 0.011348 is 3.8% of average load 0.299478 LDB: TIME 65210.4 LOAD: AVG 0.299478 MAX 0.323439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65210.4 LOAD: AVG 0.299478 MAX 0.323439 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65210.4 LOAD: AVG 0.299478 MAX 0.316214 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65210.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65210.4 PRESSURE: 48450500 72.8943 214.765 100.893 214.765 271.257 228.861 100.893 228.861 -222.621 GPRESSURE: 48450500 136.716 188.755 58.323 156.929 245.916 352.998 136.858 216.077 -167.729 PRESSAVG: 48450500 -73.4127 43.0406 6.86894 43.0406 81.5343 -44.8314 6.86894 -44.8314 -8.58607 GPRESSAVG: 48450500 -73.2653 45.6376 7.35807 42.0468 80.8987 -43.1495 7.03846 -46.6196 -9.6666 TIMING: 48450500 CPU: 65211.6, 0.00904868/step Wall: 65211.6, 0.00904868/step, 3.8947 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48450500 1859.9063 10319.6154 6890.6190 72.8491 -67595.9984 -749.5763 0.0000 0.0000 21987.3336 -27215.2513 310.7141 -49202.5849 -27040.6380 310.6725 40.5102 71.6342 311362.9787 -0.1548 -0.6778 PRESSURE: 48451000 55.6594 -96.2731 199.778 -96.2731 -213.003 -108.099 199.778 -108.099 175.638 GPRESSURE: 48451000 30.5828 -142.979 317.335 -81.2796 -220.682 -7.59898 180.884 -10.0648 209.55 PRESSAVG: 48451000 -41.335 47.8222 43.0777 47.8222 11.5858 46.1172 43.0777 46.1172 -5.60304 GPRESSAVG: 48451000 -41.8426 44.9779 43.6894 48.6231 9.82949 47.4374 43.2748 46.6788 -6.79336 TIMING: 48451000 CPU: 65216.1, 0.0088683/step Wall: 65216.1, 0.0088683/step, 3.81583 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48451000 1845.8721 10393.1700 6888.3502 88.8403 -67650.2465 -745.4507 0.0000 0.0000 22064.1318 -27115.3328 311.7994 -49179.4645 -26950.1163 310.2335 6.0984 6.4838 311064.0417 -11.7841 -12.9355 PRESSURE: 48451500 -384.671 277.277 141.452 277.277 -161.188 -455.515 141.452 -455.515 172.407 GPRESSURE: 48451500 -305.528 274.267 125.762 154.667 -185.36 -479.919 106.658 -521.061 206.722 PRESSAVG: 48451500 -43.4742 -57.3326 55.9931 -57.3326 32.2278 12.6157 55.9931 12.6157 -28.9527 GPRESSAVG: 48451500 -43.9412 -55.7666 55.9662 -57.0277 34.1069 11.2777 53.556 12.5702 -28.6002 TIMING: 48451500 CPU: 65220.5, 0.00888784/step Wall: 65220.5, 0.00888784/step, 3.823 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48451500 1879.1205 10314.9677 6812.6581 75.9271 -67693.4831 -635.7889 0.0000 0.0000 21943.8731 -27302.7255 310.1000 -49246.5986 -27121.7600 309.7697 -124.4840 -94.7223 310660.8081 -13.3997 -12.8115 LDB: ============= START OF LOAD BALANCING ============== 65224.2 LDB: ============== END OF LOAD BALANCING =============== 65224.2 LDB: =============== DONE WITH MIGRATION ================ 65224.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65224.6 LDB: Largest compute 2559 load 0.039880 is 13.4% of average load 0.298588 LDB: Average compute 0.011306 is 3.8% of average load 0.298588 LDB: TIME 65224.6 LOAD: AVG 0.298588 MAX 0.321431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65224.6 LOAD: AVG 0.298588 MAX 0.321431 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65224.6 LOAD: AVG 0.298588 MAX 0.315793 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65224.6 LDB: =============== DONE WITH MIGRATION ================ 65224.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48452000 195.228 233.779 -82.8984 233.779 -343.51 173.021 -82.8984 173.021 -67.8447 GPRESSURE: 48452000 260.525 96.6573 -176.494 30.0872 -436.446 58.5985 166.692 67.4753 -33.0147 PRESSAVG: 48452000 38.6734 17.525 -4.80227 17.525 3.51624 5.53541 -4.80227 5.53541 -5.51482 GPRESSAVG: 48452000 39.978 17.7736 -4.80484 18.3392 2.80527 5.21397 -3.76912 9.30781 -6.63997 TIMING: 48452000 CPU: 65224.9, 0.00884905/step Wall: 65224.9, 0.00884905/step, 3.80509 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48452000 1880.6478 10215.0245 6892.0825 89.4057 -67848.0458 -394.0898 0.0000 0.0000 21769.0732 -27395.9018 307.6298 -49164.9750 -27221.2685 310.2664 -72.0423 -69.6453 313312.0605 12.2249 12.0478 PRESSURE: 48452500 -27.5123 -350.988 -107.326 -350.988 -332.158 -51.7514 -107.326 -51.7514 -241.742 GPRESSURE: 48452500 19.9721 -127.872 -54.1993 -472.562 -265.705 -356.607 -241.139 -143.235 -276.348 PRESSAVG: 48452500 -9.69376 -37.5133 55.3234 -37.5133 15.6896 34.9166 55.3234 34.9166 20.4097 GPRESSAVG: 48452500 -9.31984 -36.3261 56.1557 -35.9222 16.7666 36.124 54.5674 32.5415 19.599 TIMING: 48452500 CPU: 65229.4, 0.00890522/step Wall: 65229.4, 0.00890522/step, 3.82801 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48452500 1802.4340 10229.0346 6824.3756 91.9717 -67441.2039 -776.3425 0.0000 0.0000 21826.9545 -27442.7761 308.4477 -49269.7306 -27284.0355 308.0730 -200.4707 -174.0269 311132.6961 8.8018 9.0152 PRESSURE: 48453000 -338.778 270.249 108.717 270.249 554.712 -277.377 108.717 -277.377 -263.248 GPRESSURE: 48453000 -193.889 207.547 135.926 272.147 580.059 -159.239 89.0719 -422.178 -354.544 PRESSAVG: 48453000 -11.552 -56.8137 -29.7704 -56.8137 16.2191 10.1971 -29.7704 10.1971 -26.57 GPRESSAVG: 48453000 -12.49 -56.4269 -30.7879 -57.5808 14.3735 12.3092 -30.2816 10.6849 -26.5002 TIMING: 48453000 CPU: 65233.8, 0.00887843/step Wall: 65233.8, 0.00887843/step, 3.81526 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48453000 1882.4559 10219.4690 6831.3832 86.0993 -67823.9426 -580.1126 0.0000 0.0000 22076.6859 -27307.9619 311.9768 -49384.6478 -27130.2372 309.7511 -15.7710 10.5421 312867.9576 -7.3010 -8.2056 LDB: ============= START OF LOAD BALANCING ============== 65238.4 LDB: ============== END OF LOAD BALANCING =============== 65238.4 LDB: =============== DONE WITH MIGRATION ================ 65238.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65238.8 LDB: Largest compute 280 load 0.040472 is 13.5% of average load 0.298992 LDB: Average compute 0.011329 is 3.8% of average load 0.298992 LDB: TIME 65238.8 LOAD: AVG 0.298992 MAX 0.319007 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65238.8 LOAD: AVG 0.298992 MAX 0.319007 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65238.8 LOAD: AVG 0.298992 MAX 0.315498 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65238.8 LDB: =============== DONE WITH MIGRATION ================ 65238.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48453500 41.8807 106.644 106.38 106.644 -750.884 13.6682 106.38 13.6682 -124.458 GPRESSURE: 48453500 92.2012 1.81172 84.2992 236.396 -601.396 34.1056 76.7578 -167.037 -246.465 PRESSAVG: 48453500 -11.0795 -18.325 -15.3338 -18.325 54.846 -46.3238 -15.3338 -46.3238 9.3682 GPRESSAVG: 48453500 -10.9856 -19.5982 -18.4923 -18.2549 53.5797 -45.6648 -13.7109 -49.3811 9.36515 TIMING: 48453500 CPU: 65238.3, 0.00888223/step Wall: 65238.3, 0.00888223/step, 3.81566 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48453500 1807.5530 10313.4242 6833.6207 82.1257 -67705.6590 -528.8933 0.0000 0.0000 21861.7034 -27336.1253 308.9388 -49197.8287 -27163.2653 310.0612 -277.8202 -251.8867 311082.1268 17.7116 17.3197 PRESSURE: 48454000 197.575 -38.6132 42.2758 -38.6132 -123.379 0.843912 42.2758 0.843912 329.604 GPRESSURE: 48454000 258.044 118.122 -43.837 -94.4728 71.4301 18.4621 53.7447 26.0492 214.261 PRESSAVG: 48454000 40.9882 -34.006 -96.2164 -34.006 -49.9224 28.7405 -96.2164 28.7405 2.38917 GPRESSAVG: 48454000 41.3595 -31.7791 -98.9803 -36.1948 -49.8062 27.9351 -99.0824 30.1131 4.21409 TIMING: 48454000 CPU: 65242.7, 0.00895135/step Wall: 65242.7, 0.00895135/step, 3.84411 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48454000 1840.2212 10385.7128 6860.1825 82.1654 -67955.7988 -387.8725 0.0000 0.0000 21956.8241 -27218.5653 310.2830 -49175.3893 -27044.0298 310.1612 134.6000 181.2451 311468.9120 -2.1817 -1.4109 PRESSURE: 48454500 634.423 83.8366 330.954 83.8366 -143.276 -235.385 330.954 -235.385 -350.674 GPRESSURE: 48454500 511.405 346.261 261.661 -148.658 -48.8923 -234.864 279.658 -112.548 -276.685 PRESSAVG: 48454500 66.4495 51.2302 29.242 51.2302 -47.3679 -40.9534 29.242 -40.9534 9.84412 GPRESSAVG: 48454500 67.8246 51.9412 29.4174 51.7412 -50.4046 -41.1044 30.0538 -40.2989 10.5437 TIMING: 48454500 CPU: 65247.2, 0.00884322/step Wall: 65247.2, 0.00884322/step, 3.79644 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48454500 1870.0082 10362.0275 6854.6040 99.5536 -67588.9355 -767.2387 0.0000 0.0000 21938.0327 -27231.9483 310.0174 -49169.9809 -27054.9519 310.1087 46.8243 61.9425 312004.1108 9.6419 9.3212 LDB: ============= START OF LOAD BALANCING ============== 65252.7 LDB: ============== END OF LOAD BALANCING =============== 65252.7 LDB: =============== DONE WITH MIGRATION ================ 65252.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65253 LDB: Largest compute 280 load 0.041908 is 14.0% of average load 0.299583 LDB: Average compute 0.011343 is 3.8% of average load 0.299583 LDB: TIME 65253 LOAD: AVG 0.299583 MAX 0.324512 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65253 LOAD: AVG 0.299583 MAX 0.324512 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65253 LOAD: AVG 0.299583 MAX 0.317277 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65253 LDB: =============== DONE WITH MIGRATION ================ 65253 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48455000 WRITING COORDINATES TO RESTART FILE AT STEP 48455000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48455000 90.1876 279.697 -360.083 279.697 549.912 -105.456 -360.083 -105.456 249.262 GPRESSURE: 48455000 212.148 156.264 -448.643 389.553 581.76 -152.338 -92.3257 57.0167 191.532 PRESSAVG: 48455000 50.5779 -13.4039 -46.1545 -13.4039 -99.8053 32.7311 -46.1545 32.7311 4.37641 GPRESSAVG: 48455000 50.2028 -12.7153 -44.2351 -14.9611 -99.1751 32.7511 -47.5876 32.9065 4.16319 TIMING: 48455000 CPU: 65251.6, 0.00894229/step Wall: 65251.6, 0.00894229/step, 3.83773 hours remaining, 3763.257812 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: 48455000 1847.7054 10301.3815 6857.9750 79.6661 -67965.7528 -498.8619 0.0000 0.0000 21825.8773 -27552.0095 308.4325 -49377.8867 -27394.0290 309.9531 296.4539 328.4801 311008.1888 -14.9503 -14.9364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48455000 PRESSURE: 48455500 -175.393 -23.3721 -266.34 -23.3721 48.2887 86.8216 -266.34 86.8216 453.843 GPRESSURE: 48455500 -209.791 -194.044 -79.1353 62.1161 145.018 36.3616 -75.5133 59.7725 404.541 PRESSAVG: 48455500 33.0341 51.223 54.2173 51.223 -37.4883 -11.042 54.2173 -11.042 6.61736 GPRESSAVG: 48455500 31.1656 52.1903 52.8651 56.0841 -36.6223 -11.8107 53.9609 -11.6814 7.20346 TIMING: 48455500 CPU: 65256.1, 0.00885749/step Wall: 65256.1, 0.00885749/step, 3.80011 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48455500 1830.1394 10281.1764 6879.8315 89.8770 -67842.1088 -572.3369 0.0000 0.0000 21988.5625 -27344.8589 310.7315 -49333.4214 -27173.5652 309.6365 108.9127 113.2560 310316.6940 0.7210 0.5823 PRESSURE: 48456000 -401.74 153.708 93.2944 153.708 -613.815 -131.225 93.2944 -131.225 -96.6434 GPRESSURE: 48456000 -421.711 104.168 85.109 335.505 -434.952 -196.866 178.156 33.1895 -143.2 PRESSAVG: 48456000 108.461 72.6524 74.6112 72.6524 -53.8101 20.7768 74.6112 20.7768 -0.707137 GPRESSAVG: 48456000 110.12 70.3786 73.8969 69.4461 -54.1348 18.1215 75.9765 22.5177 -0.410766 TIMING: 48456000 CPU: 65260.5, 0.00893963/step Wall: 65260.5, 0.00893963/step, 3.83411 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48456000 1750.8873 10304.3573 6801.8340 85.4918 -67667.4621 -661.9771 0.0000 0.0000 21920.5610 -27466.3078 309.7705 -49386.8688 -27293.1473 309.7064 -370.7329 -333.2874 313101.5597 17.9811 18.5246 PRESSURE: 48456500 579.57 37.0777 -332.635 37.0777 -233.508 53.1426 -332.635 53.1426 826.916 GPRESSURE: 48456500 653.057 -101.739 -375.174 258.842 -135.073 159.809 -519.559 110.924 696.309 PRESSAVG: 48456500 46.3505 -6.45211 -8.26084 -6.45211 -21.2781 23.4182 -8.26084 23.4182 46.1339 GPRESSAVG: 48456500 44.1463 -6.48511 -8.12671 -4.76942 -19.2177 23.2572 -9.29335 23.5473 45.9982 TIMING: 48456500 CPU: 65265, 0.00888213/step Wall: 65265, 0.00888213/step, 3.80821 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48456500 1863.3310 10398.5946 6819.8896 81.7047 -67960.6688 -508.4885 0.0000 0.0000 21870.8719 -27434.7655 309.0683 -49305.6375 -27259.1278 310.0254 390.9927 404.7644 310430.9899 23.7354 23.6423 LDB: ============= START OF LOAD BALANCING ============== 65266.9 LDB: ============== END OF LOAD BALANCING =============== 65266.9 LDB: =============== DONE WITH MIGRATION ================ 65266.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65267.3 LDB: Largest compute 280 load 0.042402 is 14.2% of average load 0.299359 LDB: Average compute 0.011354 is 3.8% of average load 0.299359 LDB: TIME 65267.3 LOAD: AVG 0.299359 MAX 0.321494 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65267.3 LOAD: AVG 0.299359 MAX 0.321494 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65267.3 LOAD: AVG 0.299359 MAX 0.316579 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65267.3 LDB: =============== DONE WITH MIGRATION ================ 65267.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48457000 799.543 251.257 101.369 251.257 124.831 -267.959 101.369 -267.959 922.947 GPRESSURE: 48457000 877.136 308.629 -87.1757 193.554 255.159 -341.239 143.517 -344.422 767.067 PRESSAVG: 48457000 -4.66758 37.7467 35.3573 37.7467 -33.1224 10.6024 35.3573 10.6024 14.8161 GPRESSAVG: 48457000 -4.03103 36.8089 34.2396 39.5665 -33.998 10.7191 35.6642 12.0439 15.9238 TIMING: 48457000 CPU: 65269.4, 0.00884765/step Wall: 65269.4, 0.00884765/step, 3.7922 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48457000 1829.7407 10363.7510 6877.8016 83.0347 -68133.2774 -314.3274 0.0000 0.0000 21887.9510 -27405.3258 309.3097 -49293.2768 -27245.1575 309.2644 615.7737 633.1206 310507.3077 -7.6579 -7.3684 PRESSURE: 48457500 -278.732 218.343 309.455 218.343 -476.758 223.041 309.455 223.041 -622.42 GPRESSURE: 48457500 -221.862 34.9202 428.456 244.214 -484.192 221.26 231.912 51.4945 -592.155 PRESSAVG: 48457500 -93.6766 118.316 19.7474 118.316 91.9932 26.1988 19.7474 26.1988 -11.1227 GPRESSAVG: 48457500 -94.9886 117.719 18.9794 118.399 91.6423 24.0301 23.1563 25.1321 -13.1964 TIMING: 48457500 CPU: 65273.8, 0.00885097/step Wall: 65273.8, 0.00885097/step, 3.79239 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48457500 1890.1641 10408.5706 6861.0888 85.1805 -67995.7776 -439.3248 0.0000 0.0000 21804.3658 -27385.7326 308.1285 -49190.0983 -27234.0232 309.1539 -459.3031 -432.7363 311509.2255 -4.2687 -5.5142 PRESSURE: 48458000 -84.6595 -218.086 -265.833 -218.086 -622.274 -257.816 -265.833 -257.816 -133.15 GPRESSURE: 48458000 -83.9817 -256.083 -197.022 -195.609 -497.969 -283.463 -368.978 -242.712 -188.8 PRESSAVG: 48458000 16.2118 31.9614 -5.18562 31.9614 13.5924 -12.3587 -5.18562 -12.3587 15.1797 GPRESSAVG: 48458000 17.9946 30.5919 -4.6194 32.8383 12.8104 -12.0175 -6.52151 -10.8213 16.2203 TIMING: 48458000 CPU: 65278.3, 0.00888934/step Wall: 65278.3, 0.00888934/step, 3.8076 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48458000 1860.6022 10291.5441 6857.9045 82.3548 -68014.6922 -539.0421 0.0000 0.0000 21875.5186 -27585.8102 309.1340 -49461.3288 -27410.0307 309.7175 -280.0277 -256.9171 310966.8147 14.9946 15.6751 LDB: ============= START OF LOAD BALANCING ============== 65281.1 LDB: ============== END OF LOAD BALANCING =============== 65281.1 LDB: =============== DONE WITH MIGRATION ================ 65281.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65281.5 LDB: Largest compute 280 load 0.042058 is 14.0% of average load 0.299880 LDB: Average compute 0.011388 is 3.8% of average load 0.299880 LDB: TIME 65281.5 LOAD: AVG 0.29988 MAX 0.326762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65281.5 LOAD: AVG 0.29988 MAX 0.326762 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65281.5 LOAD: AVG 0.29988 MAX 0.317595 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65281.5 LDB: =============== DONE WITH MIGRATION ================ 65281.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48458500 337.628 38.8275 16.4198 38.8275 19.382 -261.254 16.4198 -261.254 288.116 GPRESSURE: 48458500 314.331 -128.201 -94.5134 115.994 158.678 -241.872 -127.462 -286.153 268.589 PRESSAVG: 48458500 32.0954 -19.2522 -6.67182 -19.2522 26.7696 -3.15994 -6.67182 -3.15994 -10.5246 GPRESSAVG: 48458500 34.1393 -19.3268 -7.48799 -19.9151 27.3545 -4.52662 -6.03911 -4.32798 -9.9571 TIMING: 48458500 CPU: 65282.7, 0.00892573/step Wall: 65282.7, 0.00892573/step, 3.82195 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48458500 1843.4921 10248.1472 6861.6413 82.5189 -67882.1382 -715.4320 0.0000 0.0000 21794.1469 -27767.6239 307.9841 -49561.7708 -27598.2938 308.5242 215.0419 247.1994 310627.5809 16.1135 17.1789 PRESSURE: 48459000 -2.59524 102.887 281.835 102.887 88.6216 -2.95691 281.835 -2.95691 159.698 GPRESSURE: 48459000 94.7278 276.688 122.428 -31.4307 57.3832 54.9461 336.99 4.27049 129.693 PRESSAVG: 48459000 -28.9381 -5.11267 11.1986 -5.11267 51.6703 -13.0901 11.1986 -13.0901 10.2602 GPRESSAVG: 48459000 -26.9923 -5.1429 9.95612 -6.00828 53.0016 -13.2747 13.3 -12.0851 10.1725 TIMING: 48459000 CPU: 65287.2, 0.00889103/step Wall: 65287.2, 0.00889103/step, 3.80586 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48459000 1811.4802 10276.3749 6814.8983 84.5553 -68168.9088 -380.2010 0.0000 0.0000 21860.5296 -27701.2716 308.9222 -49561.8012 -27536.8655 307.7186 81.9080 93.9348 311233.3273 10.9975 12.0606 PRESSURE: 48459500 -264.826 192.397 74.4529 192.397 725.944 158.712 74.4529 158.712 436.341 GPRESSURE: 48459500 -14.7518 293.859 54.4518 46.3764 588.012 370.79 223.556 192.099 360.354 PRESSAVG: 48459500 5.31676 26.681 65.9325 26.681 -4.70215 18.3719 65.9325 18.3719 5.42293 GPRESSAVG: 48459500 4.65473 24.5976 66.6135 26.2725 -4.23764 16.9103 64.1291 18.7034 5.33607 TIMING: 48459500 CPU: 65291.6, 0.00891225/step Wall: 65291.6, 0.00891225/step, 3.8137 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48459500 1805.9854 10323.9631 6857.8394 91.4355 -67895.2239 -573.3661 0.0000 0.0000 21731.6162 -27657.7503 307.1004 -49389.3666 -27490.3306 309.4621 299.1529 311.2049 309595.6253 2.0125 1.9177 LDB: ============= START OF LOAD BALANCING ============== 65295.4 LDB: ============== END OF LOAD BALANCING =============== 65295.4 LDB: =============== DONE WITH MIGRATION ================ 65295.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65295.7 LDB: Largest compute 280 load 0.039979 is 13.3% of average load 0.300354 LDB: Average compute 0.011395 is 3.8% of average load 0.300354 LDB: TIME 65295.7 LOAD: AVG 0.300354 MAX 0.321073 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65295.7 LOAD: AVG 0.300354 MAX 0.321073 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65295.7 LOAD: AVG 0.300354 MAX 0.318315 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65295.7 LDB: =============== DONE WITH MIGRATION ================ 65295.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48460000 WRITING COORDINATES TO RESTART FILE AT STEP 48460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48460000 18.5317 -376.316 96.3518 -376.316 -31.8614 -129.966 96.3518 -129.966 -618.278 GPRESSURE: 48460000 -64.8298 -416.71 136.097 -421.359 35.8438 -90.2628 232.944 -161.686 -481.904 PRESSAVG: 48460000 0.40283 8.10759 11.5658 8.10759 -24.0696 -4.92903 11.5658 -4.92903 -21.3974 GPRESSAVG: 48460000 -1.9805 6.04082 10.1854 6.99382 -23.0407 -5.50637 11.2644 -3.37524 -22.2954 TIMING: 48460000 CPU: 65296.1, 0.00895673/step Wall: 65296.1, 0.00895673/step, 3.83149 hours remaining, 3763.257812 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: 48460000 1818.2003 10237.2483 6862.2351 85.0896 -67749.9574 -679.6328 0.0000 0.0000 21925.1497 -27501.6673 309.8354 -49426.8170 -27330.4301 308.8384 -210.5361 -170.2966 310086.9177 -15.0214 -15.7722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48460000 PRESSURE: 48460500 95.7614 94.2754 260.818 94.2754 -148.123 288.366 260.818 288.366 85.1945 GPRESSURE: 48460500 35.9545 133.41 298.568 -163.309 -68.0444 116.933 271.868 263.544 112.654 PRESSAVG: 48460500 21.7289 -94.8826 -0.083728 -94.8826 -75.6203 -21.5975 -0.083728 -21.5975 -4.9277 GPRESSAVG: 48460500 21.0046 -94.0005 1.13087 -94.7724 -76.6809 -22.1464 -1.21961 -25.2483 -4.88454 TIMING: 48460500 CPU: 65300.6, 0.00889472/step Wall: 65300.6, 0.00889472/step, 3.80373 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48460500 1792.9455 10330.3565 6871.3187 73.7765 -67824.3892 -688.8011 0.0000 0.0000 21860.5128 -27584.2804 308.9219 -49444.7932 -27406.5341 309.7668 10.9443 26.8546 311211.6388 -19.6064 -20.1869 PRESSURE: 48461000 384.064 -149.22 35.6339 -149.22 236.084 72.3612 35.6339 72.3612 123.904 GPRESSURE: 48461000 265.024 -114.371 9.82697 -208.558 389.397 88.1226 177.655 54.9818 184.168 PRESSAVG: 48461000 -7.64207 88.4071 62.4024 88.4071 -46.99 21.072 62.4024 21.072 -6.87657 GPRESSAVG: 48461000 -8.09719 88.0395 63.6396 89.0051 -47.3847 20.2043 61.4875 22.3222 -6.55802 TIMING: 48461000 CPU: 65305, 0.00890357/step Wall: 65305, 0.00890357/step, 3.80628 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48461000 1844.3210 10363.3236 6844.5870 87.4015 -67888.2434 -605.0215 0.0000 0.0000 21826.6465 -27526.9854 308.4434 -49353.6319 -27354.0943 308.6583 248.0173 279.5299 309457.8386 -20.5029 -20.6800 LDB: ============= START OF LOAD BALANCING ============== 65309.6 LDB: ============== END OF LOAD BALANCING =============== 65309.6 LDB: =============== DONE WITH MIGRATION ================ 65309.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65310 LDB: Largest compute 2552 load 0.039195 is 13.1% of average load 0.300245 LDB: Average compute 0.011377 is 3.8% of average load 0.300245 LDB: TIME 65310 LOAD: AVG 0.300245 MAX 0.321054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65310 LOAD: AVG 0.300245 MAX 0.321054 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65310 LOAD: AVG 0.300245 MAX 0.317837 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65310 LDB: =============== DONE WITH MIGRATION ================ 65310 Info: useSync: 1 useProxySync: 0 PRESSURE: 48461500 235.513 79.2485 216.113 79.2485 -348.94 172.751 216.113 172.751 509.686 GPRESSURE: 48461500 208.145 117.05 186.26 -198.493 -368.127 42.7473 146.716 115.298 592.679 PRESSAVG: 48461500 7.1997 18.6325 7.0812 18.6325 16.2086 -2.39579 7.0812 -2.39579 8.8938 GPRESSAVG: 48461500 6.49559 20.3857 5.69724 17.4448 15.1628 -4.44766 6.76188 -2.24392 9.80541 TIMING: 48461500 CPU: 65309.4, 0.00888662/step Wall: 65309.4, 0.00888662/step, 3.79779 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48461500 1870.4971 10500.0682 6889.0315 92.6830 -67938.2199 -578.9628 0.0000 0.0000 22020.9598 -27143.9432 311.1893 -49164.9029 -26980.6508 309.5156 132.0865 144.2325 310548.7611 10.7674 10.4879 PRESSURE: 48462000 611.322 287.092 -412.39 287.092 17.2477 222.19 -412.39 222.19 330.166 GPRESSURE: 48462000 732.023 354.706 -364.63 249.81 -14.9445 116.701 -409.885 219.025 274.03 PRESSAVG: 48462000 -24.7131 3.66217 -59.4036 3.66217 13.233 -67.0802 -59.4036 -67.0802 -15.9423 GPRESSAVG: 48462000 -23.5566 3.33072 -59.2448 5.61214 13.045 -64.922 -59.3282 -68.0171 -17.8182 TIMING: 48462000 CPU: 65313.9, 0.00890083/step Wall: 65313.9, 0.00890083/step, 3.80263 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48462000 1882.2910 10297.5478 6856.4442 79.4250 -67384.2621 -711.8290 0.0000 0.0000 21830.0911 -27150.2921 308.4920 -48980.3832 -26978.8692 310.7963 319.5784 330.3696 310086.0964 -9.1408 -9.4433 PRESSURE: 48462500 411.852 150.631 -250.057 150.631 0.269956 -88.4664 -250.057 -88.4664 -483.532 GPRESSURE: 48462500 373.088 226.67 -19.3889 128.776 -65.6877 -0.709158 -277.406 -202.463 -379.365 PRESSAVG: 48462500 7.09071 11.7038 -43.1073 11.7038 16.2777 -87.5756 -43.1073 -87.5756 16.1129 GPRESSAVG: 48462500 6.27575 12.0705 -43.486 10.58 16.3583 -87.4833 -44.7523 -88.5349 17.607 TIMING: 48462500 CPU: 65318.4, 0.00894411/step Wall: 65318.4, 0.00894411/step, 3.81988 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48462500 1889.0694 10415.5451 6835.1352 76.2973 -67513.8892 -739.1131 0.0000 0.0000 22095.9418 -26941.0135 312.2489 -49036.9553 -26771.5285 311.8232 -23.8030 -23.9881 309613.8955 13.1604 13.4137 LDB: ============= START OF LOAD BALANCING ============== 65323.9 LDB: ============== END OF LOAD BALANCING =============== 65323.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65323.9 LDB: ============= START OF LOAD BALANCING ============== 65324.2 LDB: Largest compute 280 load 0.040237 is 13.4% of average load 0.300556 LDB: Average compute 0.011355 is 3.8% of average load 0.300556 LDB: TIME 65324.2 LOAD: AVG 0.300556 MAX 0.330645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65324.2 LOAD: AVG 0.300556 MAX 0.330645 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65324.2 LOAD: AVG 0.300556 MAX 0.318483 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65324.2 LDB: =============== DONE WITH MIGRATION ================ 65324.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48463000 -477.07 -101.439 102.95 -101.439 74.4368 -149.227 102.95 -149.227 -196.404 GPRESSURE: 48463000 -374.731 -7.03272 20.5531 -173.299 73.5269 -218.523 121.253 -102.397 -211.454 PRESSAVG: 48463000 5.45359 18.8334 -53.6965 18.8334 -19.8852 -10.5758 -53.6965 -10.5758 19.9169 GPRESSAVG: 48463000 6.72115 19.8645 -55.4923 20.1085 -19.548 -8.51685 -51.9521 -10.6146 17.8432 TIMING: 48463000 CPU: 65322.8, 0.00893088/step Wall: 65322.8, 0.00893088/step, 3.81299 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48463000 1868.0500 10420.4965 6785.7240 91.6648 -67613.4138 -744.4090 0.0000 0.0000 22088.0734 -27103.8141 312.1377 -49191.8875 -26936.3658 310.8051 -199.6790 -170.8858 310565.7762 1.8284 1.6721 PRESSURE: 48463500 272.495 -191.874 -82.3501 -191.874 -527.17 -298.561 -82.3501 -298.561 -1.55069 GPRESSURE: 48463500 108.128 -98.4213 -53.7638 -192.521 -387.406 -180.478 -53.6725 92.738 93.6272 PRESSAVG: 48463500 3.45981 33.0747 51.9395 33.0747 -4.4096 -44.4973 51.9395 -44.4973 36.0453 GPRESSAVG: 48463500 3.44274 33.9246 53.4303 34.1964 -4.83081 -43.9814 49.2983 -44.3271 38.0427 TIMING: 48463500 CPU: 65327.3, 0.00888963/step Wall: 65327.3, 0.00888963/step, 3.79414 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48463500 1913.8259 10385.4476 6872.0933 91.3649 -67723.1512 -634.3127 0.0000 0.0000 22008.1340 -27086.5982 311.0081 -49094.7321 -26910.7443 311.8587 -85.4083 -61.8835 311202.7958 11.6985 12.2182 PRESSURE: 48464000 -599.918 466.015 -257.792 466.015 -788.76 124.9 -257.792 124.9 -144.518 GPRESSURE: 48464000 -415.395 473.107 -136.96 550.509 -814.661 225.937 -210.176 93.6787 -192.785 PRESSAVG: 48464000 68.395 66.5635 -42.0625 66.5635 7.61508 -8.99566 -42.0625 -8.99566 24.2803 GPRESSAVG: 48464000 70.0934 65.4973 -42.3099 66.5195 6.43345 -8.8282 -39.2745 -8.59568 23.7757 TIMING: 48464000 CPU: 65331.7, 0.00891703/step Wall: 65331.7, 0.00891703/step, 3.8046 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48464000 1877.2896 10410.9974 6832.1645 70.0350 -67461.6936 -875.6981 0.0000 0.0000 21981.3208 -27165.5845 310.6291 -49146.9053 -26993.8970 310.9870 -511.0654 -474.2805 311074.5885 33.4301 33.4342 PRESSURE: 48464500 -556.116 54.8362 384.822 54.8362 -747.742 -362.428 384.822 -362.428 265.148 GPRESSURE: 48464500 -465.392 2.51466 373.915 188.31 -757.585 -304.145 263.487 -337.689 227.885 PRESSAVG: 48464500 35.1611 42.4244 -48.1283 42.4244 -13.1311 -22.437 -48.1283 -22.437 28.267 GPRESSAVG: 48464500 33.7605 41.0657 -47.4848 42.5852 -14.5789 -23.2115 -47.2708 -22.7803 27.597 TIMING: 48464500 CPU: 65336.2, 0.00897079/step Wall: 65336.2, 0.00897079/step, 3.82629 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48464500 1866.5882 10356.0958 6880.1333 82.8082 -67754.5854 -633.2200 0.0000 0.0000 21947.7729 -27254.4070 310.1551 -49202.1799 -27083.2723 310.4361 -346.2367 -331.6971 311636.0281 16.7657 15.5929 LDB: ============= START OF LOAD BALANCING ============== 65338.2 LDB: ============== END OF LOAD BALANCING =============== 65338.2 LDB: =============== DONE WITH MIGRATION ================ 65338.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65338.5 LDB: Largest compute 280 load 0.040157 is 13.4% of average load 0.299357 LDB: Average compute 0.011343 is 3.8% of average load 0.299357 LDB: TIME 65338.5 LOAD: AVG 0.299357 MAX 0.321934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65338.5 LOAD: AVG 0.299357 MAX 0.321934 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65338.5 LOAD: AVG 0.299357 MAX 0.316755 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65338.5 LDB: =============== DONE WITH MIGRATION ================ 65338.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48465000 WRITING COORDINATES TO RESTART FILE AT STEP 48465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48465000 185.619 -119.639 -14.6296 -119.639 -81.3456 -218.29 -14.6296 -218.29 -461.71 GPRESSURE: 48465000 19.8975 -27.4741 5.40847 -130.885 115.443 -51.8618 123.927 -203.965 -399.851 PRESSAVG: 48465000 -31.1223 62.9482 22.7812 62.9482 10.5362 26.4441 22.7812 26.4441 -20.6669 GPRESSAVG: 48465000 -30.5446 63.2236 24.8272 64.2068 12.247 27.875 23.1805 27.6344 -21.2858 TIMING: 48465000 CPU: 65340.7, 0.00896024/step Wall: 65340.7, 0.00896024/step, 3.82055 hours remaining, 3763.257812 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: 48465000 1871.3795 10436.8925 6843.8573 74.1538 -67588.2246 -632.6520 0.0000 0.0000 21859.7847 -27134.8089 308.9117 -48994.5936 -26966.7958 310.5338 -119.1454 -88.1703 312356.6261 -13.7510 -13.1945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48465000 PRESSURE: 48465500 487.943 128.99 148.636 128.99 200.044 -199.119 148.636 -199.119 237.722 GPRESSURE: 48465500 508.755 -49.0654 207.211 44.2129 257.217 -130.507 -25.3531 -174.951 266.491 PRESSAVG: 48465500 -30.5296 46.7694 64.8615 46.7694 3.10987 -80.0683 64.8615 -80.0683 -4.45893 GPRESSAVG: 48465500 -32.47 46.966 64.5998 44.8634 4.23288 -81.1875 66.5434 -79.5789 -3.70409 TIMING: 48465500 CPU: 65345.2, 0.00892144/step Wall: 65345.2, 0.00892144/step, 3.80276 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48465500 1893.5489 10412.0302 6821.7029 80.9195 -67889.7804 -659.5602 0.0000 0.0000 22124.3406 -27216.7985 312.6502 -49341.1391 -27049.3223 310.4609 308.5696 344.1541 310041.2958 -10.6262 -10.6471 PRESSURE: 48466000 -113.909 -452.385 215.199 -452.385 464.428 -74.0633 215.199 -74.0633 -443.729 GPRESSURE: 48466000 -5.31886 -360.078 178.016 -515.714 320.928 -11.0905 229.789 103.598 -388.795 PRESSAVG: 48466000 14.7536 -17.3309 76.0187 -17.3309 32.2527 -22.2182 76.0187 -22.2182 19.8945 GPRESSAVG: 48466000 11.3767 -18.8127 75.8101 -14.9168 31.1832 -21.316 75.3859 -22.8166 19.5882 TIMING: 48466000 CPU: 65349.6, 0.00894617/step Wall: 65349.6, 0.00894617/step, 3.81206 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48466000 1872.9928 10425.8976 6830.9365 84.5221 -68006.9026 -487.5571 0.0000 0.0000 21986.0530 -27294.0578 310.6960 -49280.1108 -27119.2664 310.1111 -31.0700 -24.3951 311207.3460 22.3003 20.7160 LDB: ============= START OF LOAD BALANCING ============== 65352.5 LDB: ============== END OF LOAD BALANCING =============== 65352.5 LDB: =============== DONE WITH MIGRATION ================ 65352.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65352.8 LDB: Largest compute 84 load 0.037834 is 12.6% of average load 0.299332 LDB: Average compute 0.011338 is 3.8% of average load 0.299332 LDB: TIME 65352.8 LOAD: AVG 0.299332 MAX 0.331625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65352.8 LOAD: AVG 0.299332 MAX 0.331625 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65352.8 LOAD: AVG 0.299332 MAX 0.316998 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65352.8 LDB: =============== DONE WITH MIGRATION ================ 65352.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48466500 -362.309 367.064 -295.01 367.064 -92.8881 -320.197 -295.01 -320.197 -428.683 GPRESSURE: 48466500 -355.867 97.5969 -391.425 334.527 -107.815 -356.725 -242.501 -109.066 -401.951 PRESSAVG: 48466500 -54.2355 -3.66391 -23.1235 -3.66391 28.5615 1.04708 -23.1235 1.04708 -27.7777 GPRESSAVG: 48466500 -56.7344 -3.60731 -22.7597 -6.87213 27.8408 2.17865 -22.1437 0.00381411 -28.1856 TIMING: 48466500 CPU: 65354.1, 0.00889996/step Wall: 65354.1, 0.00889996/step, 3.79113 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48466500 1795.4518 10376.5725 6775.8469 86.4763 -67416.9643 -798.8451 0.0000 0.0000 21862.7934 -27318.6685 308.9542 -49181.4618 -27147.2381 309.5694 -294.6268 -288.5443 311778.8549 -17.8172 -19.0264 PRESSURE: 48467000 381.459 95.3127 129.284 95.3127 -584.808 -542.702 129.284 -542.702 -303.147 GPRESSURE: 48467000 273.752 -68.7136 99.4761 -143.986 -425.508 -618.959 319.259 -521.005 -360.779 PRESSAVG: 48467000 -29.6513 -26.2355 47.9413 -26.2355 -19.7801 -23.0739 47.9413 -23.0739 29.6415 GPRESSAVG: 48467000 -28.6719 -27.8017 50.2315 -27.4496 -20.8778 -24.3387 52.7458 -20.8677 30.3902 TIMING: 48467000 CPU: 65358.5, 0.00888056/step Wall: 65358.5, 0.00888056/step, 3.78164 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48467000 1862.3748 10342.6468 6815.8373 72.6217 -67612.4849 -788.5662 0.0000 0.0000 21971.1468 -27336.4238 310.4854 -49307.5706 -27172.0786 310.2281 -168.8320 -170.8450 311594.7385 -6.5966 -6.3865 PRESSURE: 48467500 -26.2204 -145.166 -136.788 -145.166 -163.707 -84.9125 -136.788 -84.9125 128.546 GPRESSURE: 48467500 -93.9404 -90.1013 -41.9351 -28.5339 -17.3189 -128.657 -259.78 -161.898 62.1364 PRESSAVG: 48467500 -40.7866 25.776 -18.9872 25.776 36.3099 -16.5172 -18.9872 -16.5172 -5.93881 GPRESSAVG: 48467500 -39.9064 26.3561 -19.9994 25.7413 35.2304 -16.4406 -21.7299 -17.5441 -5.2248 TIMING: 48467500 CPU: 65363, 0.00892778/step Wall: 65363, 0.00892778/step, 3.80051 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48467500 1880.8454 10369.7896 6769.3560 86.8783 -67585.7940 -664.0078 0.0000 0.0000 21836.2288 -27306.7037 308.5788 -49142.9325 -27136.0815 309.4034 -20.4606 -16.3743 310474.7754 -3.4718 -3.3003 LDB: ============= START OF LOAD BALANCING ============== 65366.7 LDB: ============== END OF LOAD BALANCING =============== 65366.7 LDB: =============== DONE WITH MIGRATION ================ 65366.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65367.1 LDB: Largest compute 280 load 0.042354 is 14.1% of average load 0.299625 LDB: Average compute 0.011367 is 3.8% of average load 0.299625 LDB: TIME 65367.1 LOAD: AVG 0.299625 MAX 0.324935 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65367.1 LOAD: AVG 0.299625 MAX 0.324935 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65367.1 LOAD: AVG 0.299625 MAX 0.317335 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65367.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65367.1 PRESSURE: 48468000 -520.88 13.2401 74.1089 13.2401 -251.033 -81.7888 74.1089 -81.7888 -57.1917 GPRESSURE: 48468000 -475.16 -125.084 231.322 -40.0374 -265.397 -79.5493 155.983 53.4728 -65.701 PRESSAVG: 48468000 -18.7594 63.775 57.3867 63.775 -53.5246 16.1764 57.3867 16.1764 33.1488 GPRESSAVG: 48468000 -20.2229 63.6029 57.009 64.5358 -52.7371 16.8716 56.9547 15.2613 33.6763 TIMING: 48468000 CPU: 65367.5, 0.00894936/step Wall: 65367.5, 0.00894936/step, 3.80845 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48468000 1877.3105 10284.7756 6785.0585 111.2508 -67662.5514 -630.3495 0.0000 0.0000 22077.7059 -27156.7997 311.9912 -49234.5055 -26978.6683 310.7094 -276.3683 -268.7529 311578.8249 -13.0451 -13.0946 PRESSURE: 48468500 -597.765 -30.1114 -114.117 -30.1114 162.906 -44.0832 -114.117 -44.0832 687.38 GPRESSURE: 48468500 -664.074 188.022 -165.275 210.104 326.9 19.6445 -176.117 -67.7395 641.725 PRESSAVG: 48468500 -7.48109 22.5454 -5.94559 22.5454 47.7465 -17.8824 -5.94559 -17.8824 12.5136 GPRESSAVG: 48468500 -9.24707 20.9787 -5.61607 22.0614 48.0487 -18.58 -7.44332 -18.552 12.3326 TIMING: 48468500 CPU: 65371.9, 0.00878834/step Wall: 65371.9, 0.00878834/step, 3.7387 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48468500 1856.0734 10306.7565 6859.9991 81.0094 -67870.2483 -564.6970 0.0000 0.0000 21850.2897 -27480.8172 308.7775 -49331.1070 -27312.1157 309.7416 84.1739 101.5171 311303.7347 17.5930 17.0447 PRESSURE: 48469000 235.549 -54.6493 -286.667 -54.6493 239.121 136.859 -286.667 136.859 -171.777 GPRESSURE: 48469000 218.28 123.584 -153.864 -22.9993 123.019 191.121 -229.483 71.9498 39.0125 PRESSAVG: 48469000 -57.5484 30.8699 18.9315 30.8699 18.3773 13.5792 18.9315 13.5792 19.8261 GPRESSAVG: 48469000 -56.7751 31.6133 21.2746 30.6278 17.3374 13.3703 20.2038 15.9456 19.6005 TIMING: 48469000 CPU: 65376.3, 0.00880153/step Wall: 65376.3, 0.00880153/step, 3.7431 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48469000 1967.6504 10412.7493 6826.1617 83.8008 -67727.1065 -641.3849 0.0000 0.0000 22043.9696 -27034.1597 311.5145 -49078.1293 -26867.5854 310.3958 100.9644 126.7707 310952.8357 -6.4483 -6.6124 LDB: ============= START OF LOAD BALANCING ============== 65380.9 LDB: ============== END OF LOAD BALANCING =============== 65380.9 LDB: =============== DONE WITH MIGRATION ================ 65380.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65381.2 LDB: Largest compute 280 load 0.040371 is 13.5% of average load 0.299818 LDB: Average compute 0.011359 is 3.8% of average load 0.299818 LDB: TIME 65381.2 LOAD: AVG 0.299818 MAX 0.316759 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65381.2 LOAD: AVG 0.299818 MAX 0.316759 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65381.2 LOAD: AVG 0.299818 MAX 0.316759 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65381.2 LDB: =============== DONE WITH MIGRATION ================ 65381.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48469500 781.577 -179.631 -21.4563 -179.631 -99.7192 -296.631 -21.4563 -296.631 -193.887 GPRESSURE: 48469500 864.873 52.247 -61.1375 -145.936 -36.4484 -380.749 -15.8289 -198.673 -199.578 PRESSAVG: 48469500 -36.837 36.8951 31.5072 36.8951 99.4585 5.33948 31.5072 5.33948 -16.1328 GPRESSAVG: 48469500 -36.0725 36.9153 30.1013 37.5971 99.0653 5.4023 31.5645 4.54051 -17.5158 TIMING: 48469500 CPU: 65380.7, 0.0088436/step Wall: 65380.7, 0.0088436/step, 3.75976 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48469500 1791.7765 10335.7289 6860.5194 92.1212 -67815.4345 -416.0782 0.0000 0.0000 21751.3240 -27400.0427 307.3789 -49151.3667 -27223.2785 311.2441 162.6569 209.6154 311881.2085 15.4962 15.1590 WRITING COORDINATES TO DCD FILE AT STEP 48470000 WRITING COORDINATES TO RESTART FILE AT STEP 48470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48470000 -318.988 -80.4548 442.689 -80.4548 -586.367 95.2154 442.689 95.2154 -154.1 GPRESSURE: 48470000 -297.598 -135.364 405.007 102.545 -471.773 56.1971 239.731 325.632 -189.827 PRESSAVG: 48470000 4.40596 -6.69501 -32.0217 -6.69501 -33.8656 26.1617 -32.0217 26.1617 -0.256879 GPRESSAVG: 48470000 3.62243 -5.94782 -31.3378 -6.19112 -36.3946 26.3967 -33.1035 24.6056 -2.66318 TIMING: 48470000 CPU: 65385.1, 0.00887445/step Wall: 65385.1, 0.00887445/step, 3.77164 hours remaining, 3763.257812 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: 48470000 1841.7680 10319.4765 6819.8663 84.4382 -67890.1497 -525.9822 0.0000 0.0000 21863.5294 -27487.0534 308.9646 -49350.5828 -27310.2377 309.5895 -353.1517 -319.7329 311122.9323 -9.9055 -11.8118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48470000 PRESSURE: 48470500 -376.87 481.356 -64.3211 481.356 52.913 -59.4545 -64.3211 -59.4545 -781.527 GPRESSURE: 48470500 -313.853 425.683 -125.428 342.605 76.522 19.8954 23.3007 -33.462 -856.268 PRESSAVG: 48470500 18.3163 -48.3725 79.6838 -48.3725 38.0582 15.7172 79.6838 15.7172 24.4255 GPRESSAVG: 48470500 20.8259 -48.2787 80.8499 -48.226 36.3462 13.0544 77.4977 17.9601 24.4727 TIMING: 48470500 CPU: 65389.5, 0.00880045/step Wall: 65389.5, 0.00880045/step, 3.73897 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48470500 1918.6481 10328.5604 6790.0379 85.1527 -67547.9679 -797.3997 0.0000 0.0000 22002.1311 -27220.8375 310.9232 -49222.9686 -27050.0517 309.1976 -368.4945 -364.5332 312105.5199 26.9333 27.2149 LDB: ============= START OF LOAD BALANCING ============== 65395 LDB: ============== END OF LOAD BALANCING =============== 65395 LDB: =============== DONE WITH MIGRATION ================ 65395 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65395.4 LDB: Largest compute 280 load 0.043929 is 14.6% of average load 0.300473 LDB: Average compute 0.011372 is 3.8% of average load 0.300473 LDB: TIME 65395.4 LOAD: AVG 0.300473 MAX 0.320066 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65395.4 LOAD: AVG 0.300473 MAX 0.320066 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65395.4 LOAD: AVG 0.300473 MAX 0.317295 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65395.4 LDB: =============== DONE WITH MIGRATION ================ 65395.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48471000 149.518 372.86 56.3998 372.86 -184.18 30.3037 56.3998 30.3037 -272.064 GPRESSURE: 48471000 192.349 390.875 27.63 406.925 -165.332 154.35 45.32 -11.9009 -326.937 PRESSAVG: 48471000 -33.0446 8.91977 10.4564 8.91977 18.455 -28.2922 10.4564 -28.2922 -11.9108 GPRESSAVG: 48471000 -31.4514 8.10446 11.4852 9.06631 18.6579 -26.6741 12.1393 -28.4635 -13.4041 TIMING: 48471000 CPU: 65394, 0.00887095/step Wall: 65394, 0.00887096/step, 3.76769 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48471000 1887.1841 10339.8055 6813.4424 75.1061 -67982.1926 -443.4491 0.0000 0.0000 21871.5922 -27438.5114 309.0785 -49310.1036 -27271.6711 308.9116 -102.2420 -99.9733 311560.0898 -8.8335 -8.7325 PRESSURE: 48471500 -221.196 137.038 15.3369 137.038 -41.3601 123.379 15.3369 123.379 -278.387 GPRESSURE: 48471500 -203.096 125.844 157.155 147.825 -135.551 297.372 108.806 201.826 -146.175 PRESSAVG: 48471500 0.523139 9.80447 9.38129 9.80447 11.861 -51.1417 9.38129 -51.1417 -23.4994 GPRESSAVG: 48471500 -0.622829 8.91403 9.84332 11.091 12.531 -52.405 9.30827 -53.1461 -23.1218 TIMING: 48471500 CPU: 65398.3, 0.00878396/step Wall: 65398.3, 0.00878396/step, 3.72952 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48471500 1853.7274 10321.5982 6824.1488 75.8934 -67855.9159 -654.1857 0.0000 0.0000 21927.4792 -27507.2546 309.8683 -49434.7338 -27331.7480 309.6263 -180.3145 -161.6072 312144.5388 -3.7051 -3.7379 PRESSURE: 48472000 621.95 11.7972 -45.3927 11.7972 -317.472 -252.514 -45.3927 -252.514 755.691 GPRESSURE: 48472000 622.375 -17.1853 27.4401 25.3504 -137.43 -200.999 -171.227 -45.3849 647.531 PRESSAVG: 48472000 -22.7217 16.4261 -4.54691 16.4261 9.96904 -16.1274 -4.54691 -16.1274 12.4009 GPRESSAVG: 48472000 -25.7359 16.904 -4.64805 14.8484 8.74989 -15.3999 -5.16091 -18.9288 13.011 TIMING: 48472000 CPU: 65402.8, 0.00881812/step Wall: 65402.8, 0.00881812/step, 3.7428 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48472000 1862.2636 10362.1955 6787.1840 84.3688 -67912.0018 -595.6553 0.0000 0.0000 21878.9327 -27532.7124 309.1822 -49411.6451 -27360.6246 309.4452 353.3897 377.4919 310108.7885 -0.1172 -1.3250 PRESSURE: 48472500 605.039 135.628 -79.723 135.628 653.224 408.592 -79.723 408.592 208.902 GPRESSURE: 48472500 678.401 9.09122 122.982 468.659 615.522 376.526 -110.144 298.893 203.891 PRESSAVG: 48472500 -76.4576 106.477 50.17 106.477 64.5983 -3.26396 50.17 -3.26396 4.88045 GPRESSAVG: 48472500 -75.1607 104.418 49.5362 107.647 66.4071 -2.90342 49.3635 -3.18165 1.97064 TIMING: 48472500 CPU: 65407.2, 0.00887998/step Wall: 65407.2, 0.00887998/step, 3.76782 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48472500 1837.9388 10327.3704 6857.4798 84.6408 -68002.8416 -469.3465 0.0000 0.0000 22069.6673 -27295.0909 311.8776 -49364.7582 -27126.9737 309.7247 489.0549 499.2714 309670.7268 -2.3263 -2.2610 LDB: ============= START OF LOAD BALANCING ============== 65409.1 LDB: ============== END OF LOAD BALANCING =============== 65409.1 LDB: =============== DONE WITH MIGRATION ================ 65409.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65409.5 LDB: Largest compute 280 load 0.040341 is 13.4% of average load 0.300263 LDB: Average compute 0.011357 is 3.8% of average load 0.300263 LDB: TIME 65409.5 LOAD: AVG 0.300263 MAX 0.325312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65409.5 LOAD: AVG 0.300263 MAX 0.325312 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65409.5 LOAD: AVG 0.300263 MAX 0.318231 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65409.5 LDB: =============== DONE WITH MIGRATION ================ 65409.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48473000 -10.5562 158.675 -187.018 158.675 -269.298 68.1009 -187.018 68.1009 -258.509 GPRESSURE: 48473000 -195.497 152.487 -27.7818 288.637 -122.108 131.144 -266.936 -91.9655 -97.636 PRESSAVG: 48473000 -5.99914 51.8564 -52.9659 51.8564 7.8658 -78.0344 -52.9659 -78.0344 1.62624 GPRESSAVG: 48473000 -7.21032 50.526 -54.4704 49.026 7.34446 -79.13 -52.0013 -77.9636 2.05366 TIMING: 48473000 CPU: 65411.6, 0.00886564/step Wall: 65411.6, 0.00886564/step, 3.76051 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48473000 1927.9633 10421.1389 6835.1001 80.3547 -67713.4126 -633.8290 0.0000 0.0000 21930.1771 -27152.5075 309.9064 -49082.6846 -26976.0106 310.8199 -179.4542 -138.4136 311316.4807 1.1643 0.7293 PRESSURE: 48473500 -468.687 -92.502 -115.673 -92.502 893.203 -115.869 -115.673 -115.869 2.92284 GPRESSURE: 48473500 -280.056 95.6564 -149.352 -54.687 766.844 -42.0354 -90.195 -229.502 62.5396 PRESSAVG: 48473500 -64.4812 70.2722 -23.819 70.2722 6.63635 -16.1189 -23.819 -16.1189 4.11367 GPRESSAVG: 48473500 -62.9349 68.8583 -22.8223 70.2241 8.09269 -19.2157 -24.4586 -18.6608 3.41114 TIMING: 48473500 CPU: 65416.1, 0.00890335/step Wall: 65416.1, 0.00890335/step, 3.77527 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48473500 1932.6588 10365.2634 6844.9815 88.5568 -67666.2180 -621.7770 0.0000 0.0000 22180.5901 -26875.9445 313.4451 -49056.5346 -26703.1133 312.6178 142.4798 183.1092 311800.7991 -17.9104 -17.1437 PRESSURE: 48474000 144.944 -238.15 41.8893 -238.15 292.36 192.177 41.8893 192.177 421.711 GPRESSURE: 48474000 281.279 -122.694 -35.3968 33.3179 223.452 251.573 242.753 220.394 450.442 PRESSAVG: 48474000 -10.4104 25.6541 -33.1711 25.6541 32.6597 1.09145 -33.1711 1.09145 26.6895 GPRESSAVG: 48474000 -10.1907 26.9681 -35.9604 26.9758 30.993 3.19939 -32.6237 3.4228 26.172 TIMING: 48474000 CPU: 65420.5, 0.00888807/step Wall: 65420.5, 0.00888807/step, 3.76755 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48474000 1930.7260 10494.5801 6819.9341 94.6390 -67823.5098 -535.9029 0.0000 0.0000 22058.0113 -26961.5222 311.7129 -49019.5335 -26787.1815 312.6204 286.3385 318.3911 310884.9849 16.3129 15.6581 LDB: ============= START OF LOAD BALANCING ============== 65423.4 LDB: ============== END OF LOAD BALANCING =============== 65423.4 LDB: =============== DONE WITH MIGRATION ================ 65423.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65423.7 LDB: Largest compute 280 load 0.041900 is 14.0% of average load 0.299013 LDB: Average compute 0.011340 is 3.8% of average load 0.299013 LDB: TIME 65423.7 LOAD: AVG 0.299013 MAX 0.316698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65423.7 LOAD: AVG 0.299013 MAX 0.316698 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65423.7 LOAD: AVG 0.299013 MAX 0.316698 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65423.7 LDB: =============== DONE WITH MIGRATION ================ 65423.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48474500 16.622 -180.664 12.0639 -180.664 231.649 94.4252 12.0639 94.4252 196.915 GPRESSURE: 48474500 91.5883 -199.688 -162.559 -218.724 226.03 113.56 62.6448 144.854 228.233 PRESSAVG: 48474500 -14.3274 10.5209 28.1813 10.5209 59.3465 -48.0162 28.1813 -48.0162 7.4655 GPRESSAVG: 48474500 -15.3611 10.7964 29.4035 10.0763 58.0838 -48.2001 26.7177 -48.7118 7.05266 TIMING: 48474500 CPU: 65424.9, 0.0088331/step Wall: 65424.9, 0.0088331/step, 3.74303 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48474500 1854.9247 10290.2797 6834.6753 74.8922 -67719.5318 -509.8344 0.0000 0.0000 21927.7825 -27246.8118 309.8726 -49174.5942 -27079.3658 311.1599 148.3952 181.9506 312485.6900 17.4949 16.5918 WRITING COORDINATES TO DCD FILE AT STEP 48475000 WRITING COORDINATES TO RESTART FILE AT STEP 48475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48475000 280.852 -76.8273 12.6222 -76.8273 -489.39 -293.049 12.6222 -293.049 -258.902 GPRESSURE: 48475000 122.221 -35.0222 33.759 -178.431 -402.403 -387.961 178.048 -75.6351 -140.765 PRESSAVG: 48475000 25.7632 46.3349 26.9329 46.3349 28.3886 22.3919 26.9329 22.3919 43.5926 GPRESSAVG: 48475000 26.2544 45.3841 26.573 48.0982 30.1709 22.1423 27.639 23.0622 41.6612 TIMING: 48475000 CPU: 65429.4, 0.00887819/step Wall: 65429.4, 0.00887819/step, 3.7609 hours remaining, 3763.257812 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: 48475000 1868.5786 10405.7693 6800.2002 83.8634 -68083.9350 -310.4180 0.0000 0.0000 22000.4027 -27235.5389 310.8988 -49235.9416 -27073.5036 309.4505 -155.8131 -140.3158 311649.5307 32.5814 32.6955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48475000 PRESSURE: 48475500 -290.246 -239.459 -443.355 -239.459 -239.755 163.027 -443.355 163.027 442.814 GPRESSURE: 48475500 -346.399 -319.082 -497.455 -173.16 -107.117 131.369 -575.547 91.3233 419.395 PRESSAVG: 48475500 -12.7203 21.1339 12.7137 21.1339 -31.7651 12.091 12.7137 12.091 -0.120782 GPRESSAVG: 48475500 -13.3048 21.4011 11.6083 19.1033 -30.9926 12.1003 13.0606 10.0314 -1.13239 TIMING: 48475500 CPU: 65433.8, 0.00885279/step Wall: 65433.8, 0.00885279/step, 3.74891 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48475500 1891.2921 10313.5559 6821.5142 82.9562 -67601.5228 -803.7836 0.0000 0.0000 21840.5067 -27455.4812 308.6392 -49295.9880 -27292.8818 309.2159 -29.0622 -11.3737 311574.6749 -14.8687 -15.1433 LDB: ============= START OF LOAD BALANCING ============== 65437.5 LDB: ============== END OF LOAD BALANCING =============== 65437.5 LDB: =============== DONE WITH MIGRATION ================ 65437.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65437.9 LDB: Largest compute 280 load 0.039781 is 13.3% of average load 0.299469 LDB: Average compute 0.011344 is 3.8% of average load 0.299469 LDB: TIME 65437.9 LOAD: AVG 0.299469 MAX 0.317054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65437.9 LOAD: AVG 0.299469 MAX 0.317054 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65437.9 LOAD: AVG 0.299469 MAX 0.317054 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65437.9 LDB: =============== DONE WITH MIGRATION ================ 65437.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48476000 -272.435 167.812 -476.811 167.812 -228.603 -173.813 -476.811 -173.813 -101.787 GPRESSURE: 48476000 -304.21 277.863 -444.593 177.116 -56.1661 -29.8927 -610.678 -146.378 -181.241 PRESSAVG: 48476000 -10.3161 -35.0959 -8.99599 -35.0959 15.3562 49.6137 -8.99599 49.6137 -0.546047 GPRESSAVG: 48476000 -8.3378 -35.4283 -8.8452 -33.1304 14.2203 49.5345 -8.71403 50.4083 -2.03558 TIMING: 48476000 CPU: 65438.2, 0.0088403/step Wall: 65438.2, 0.0088403/step, 3.74239 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48476000 1855.2843 10310.1138 6794.3935 82.5844 -67658.7085 -743.1486 0.0000 0.0000 21889.8977 -27469.5834 309.3372 -49359.4811 -27306.1616 308.7311 -200.9417 -180.5390 312168.9534 1.4980 1.2823 PRESSURE: 48476500 -57.0335 183.938 0.921845 183.938 -813.379 -55.9195 0.921845 -55.9195 -88.369 GPRESSURE: 48476500 78.6285 56.3428 25.2701 390.83 -671.603 59.0098 -12.3444 -96.3368 -290.048 PRESSAVG: 48476500 -78.2328 13.3328 7.87721 13.3328 45.902 57.873 7.87721 57.873 -8.91718 GPRESSAVG: 48476500 -79.2593 12.6467 7.03515 13.0593 45.5572 58.9285 4.54437 56.921 -7.34631 TIMING: 48476500 CPU: 65442.6, 0.00884265/step Wall: 65442.6, 0.00884265/step, 3.74216 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48476500 1872.2558 10380.6476 6862.4669 82.4331 -67704.4101 -658.2113 0.0000 0.0000 22026.0683 -27138.7497 311.2615 -49164.8180 -26972.0655 310.2350 -319.5938 -294.3408 311337.4085 -13.7493 -13.6828 PRESSURE: 48477000 142.878 2.75521 68.5262 2.75521 -18.7191 -300.442 68.5262 -300.442 -223.716 GPRESSURE: 48477000 156.714 -74.9954 157.676 71.8661 -133.752 -50.4053 90.6978 -252.732 -118.433 PRESSAVG: 48477000 -26.0257 22.0876 8.47414 22.0876 17.6864 -8.67652 8.47414 -8.67652 -8.48821 GPRESSAVG: 48477000 -27.8714 22.7651 5.34105 22.3116 16.8238 -9.92837 6.28417 -7.41067 -10.1798 TIMING: 48477000 CPU: 65447.1, 0.00884846/step Wall: 65447.1, 0.00884846/step, 3.74339 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48477000 1856.2498 10303.9298 6786.5924 89.2548 -67990.8371 -577.0747 0.0000 0.0000 22047.8879 -27483.9971 311.5698 -49531.8850 -27308.3831 310.3903 -33.1858 -31.8236 311209.4180 -5.6092 -7.0758 LDB: ============= START OF LOAD BALANCING ============== 65451.7 LDB: ============== END OF LOAD BALANCING =============== 65451.7 LDB: =============== DONE WITH MIGRATION ================ 65451.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65452 LDB: Largest compute 280 load 0.041990 is 14.0% of average load 0.300329 LDB: Average compute 0.011371 is 3.8% of average load 0.300329 LDB: TIME 65452 LOAD: AVG 0.300329 MAX 0.32854 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65452 LOAD: AVG 0.300329 MAX 0.32854 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65452 LOAD: AVG 0.300329 MAX 0.317594 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65452 LDB: =============== DONE WITH MIGRATION ================ 65452 Info: useSync: 1 useProxySync: 0 PRESSURE: 48477500 -559.286 51.6907 -187.562 51.6907 -280.427 -88.1295 -187.562 -88.1295 150.682 GPRESSURE: 48477500 -551.105 50.5844 -91.4162 19.1263 -315.103 -103.73 -353.507 -151.3 258.421 PRESSAVG: 48477500 20.3318 28.6108 20.8508 28.6108 -20.1401 57.3967 20.8508 57.3967 37.9722 GPRESSAVG: 48477500 19.0203 28.7446 23.2707 29.4802 -19.4243 57.5723 19.245 56.981 38.2173 TIMING: 48477500 CPU: 65451.5, 0.00889612/step Wall: 65451.5, 0.00889612/step, 3.76232 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48477500 1887.1560 10410.9094 6793.3867 66.2100 -68075.1765 -570.0978 0.0000 0.0000 21967.4315 -27520.1806 310.4329 -49487.6121 -27354.3253 310.0517 -229.6771 -202.5956 310465.6118 12.7213 12.6045 PRESSURE: 48478000 -159.175 -165.934 -367.297 -165.934 626.294 26.1386 -367.297 26.1386 -2.22131 GPRESSURE: 48478000 -122.442 36.2845 -399.685 -239.768 581.605 27.8472 -445.508 133.777 61.7055 PRESSAVG: 48478000 47.8055 -24.4627 -12.9729 -24.4627 -25.3873 44.8471 -12.9729 44.8471 -0.0129335 GPRESSAVG: 48478000 47.7882 -24.2336 -12.5289 -25.4548 -24.628 44.135 -14.2959 45.8318 1.31375 TIMING: 48478000 CPU: 65456, 0.00885613/step Wall: 65456, 0.00885613/step, 3.74418 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48478000 1918.5199 10234.8927 6801.2482 76.4590 -68055.0111 -438.0178 0.0000 0.0000 21893.0958 -27568.8133 309.3824 -49461.9091 -27397.1598 309.8728 154.9659 173.6229 309800.1565 7.4684 8.1580 PRESSURE: 48478500 -45.2357 46.5538 93.0836 46.5538 79.5998 -25.3314 93.0836 -25.3314 90.1459 GPRESSURE: 48478500 91.6561 84.683 267.901 167.18 -6.72627 6.65078 76.706 55.3461 15.2334 PRESSAVG: 48478500 4.10474 -32.9192 -7.52835 -32.9192 -5.89347 30.6522 -7.52835 30.6522 -4.06303 GPRESSAVG: 48478500 4.19722 -32.9867 -7.12887 -32.8056 -5.19238 30.9816 -9.37233 32.4166 -3.87089 TIMING: 48478500 CPU: 65460.4, 0.00891943/step Wall: 65460.4, 0.00891942/step, 3.7697 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48478500 1904.8407 10447.6139 6857.6324 95.9664 -68093.4621 -657.5147 0.0000 0.0000 21857.0769 -27587.8466 308.8734 -49444.9235 -27415.6596 308.6867 41.5034 33.3877 310351.2840 -1.9506 -1.6220 LDB: ============= START OF LOAD BALANCING ============== 65465.9 LDB: ============== END OF LOAD BALANCING =============== 65465.9 LDB: =============== DONE WITH MIGRATION ================ 65465.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65466.2 LDB: Largest compute 280 load 0.039747 is 13.2% of average load 0.300493 LDB: Average compute 0.011376 is 3.8% of average load 0.300493 LDB: TIME 65466.2 LOAD: AVG 0.300493 MAX 0.320832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65466.2 LOAD: AVG 0.300493 MAX 0.320832 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65466.2 LOAD: AVG 0.300493 MAX 0.318165 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65466.3 LDB: =============== DONE WITH MIGRATION ================ 65466.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48479000 18.5701 -191.741 -276.259 -191.741 -269.214 135.519 -276.259 135.519 -59.2128 GPRESSURE: 48479000 -41.7888 -132.658 -188.732 -147.579 -99.0958 38.9946 -93.3187 36.4808 -147.953 PRESSAVG: 48479000 -68.1716 29.9012 7.30847 29.9012 65.7173 61.9225 7.30847 61.9225 1.35761 GPRESSAVG: 48479000 -68.5215 29.6711 8.35919 30.0326 65.6781 63.6065 9.44935 60.4612 0.524897 TIMING: 48479000 CPU: 65464.8, 0.00886382/step Wall: 65464.8, 0.00886382/step, 3.74496 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48479000 1840.7188 10261.2951 6799.0554 82.2132 -67627.6663 -671.8708 0.0000 0.0000 21755.9452 -27560.3095 307.4442 -49316.2547 -27395.9535 308.6869 -103.2856 -96.2792 311509.2397 -0.3655 -0.7728 PRESSURE: 48479500 9.98628 -165.482 -160.016 -165.482 -225.391 123.481 -160.016 123.481 274.848 GPRESSURE: 48479500 59.1418 -358.946 -131.739 25.116 -232.722 142.89 -67.5669 238.638 273.547 PRESSAVG: 48479500 -73.3858 23.4318 29.3071 23.4318 0.195445 46.5885 29.3071 46.5885 -18.8271 GPRESSAVG: 48479500 -73.7053 23.0205 29.5877 21.7293 -2.66253 47.7329 29.0768 45.5649 -17.617 TIMING: 48479500 CPU: 65469.2, 0.00879321/step Wall: 65469.2, 0.00879321/step, 3.71391 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48479500 1855.8563 10387.9920 6834.2773 86.6945 -67704.4964 -679.2934 0.0000 0.0000 21612.1407 -27606.8291 305.4121 -49218.9697 -27437.9598 308.8732 19.8145 33.3222 311925.8337 -30.6725 -31.3283 WRITING COORDINATES TO DCD FILE AT STEP 48480000 WRITING COORDINATES TO RESTART FILE AT STEP 48480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48480000 470.193 65.3513 31.7675 65.3513 -401.076 283.538 31.7675 283.538 -332.414 GPRESSURE: 48480000 376.047 -155.848 -22.0327 -68.1618 -290.158 261.349 82.6794 96.5765 -290.813 PRESSAVG: 48480000 -55.5694 51.378 4.07924 51.378 -29.3949 -10.6559 4.07924 -10.6559 -4.22605 GPRESSAVG: 48480000 -55.4689 50.3324 5.77186 52.8721 -28.1851 -10.5427 3.2389 -11.0552 -4.1123 TIMING: 48480000 CPU: 65473.7, 0.00900425/step Wall: 65473.7, 0.00900425/step, 3.80179 hours remaining, 3763.257812 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: 48480000 1862.3638 10264.1066 6834.2753 69.1896 -67835.3622 -583.6739 0.0000 0.0000 22116.4568 -27272.6439 312.5388 -49389.1007 -27092.6957 309.6225 -87.7657 -68.3078 311660.0660 -29.7301 -29.2554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48480000 PRESSURE: 48480500 160.165 269.991 -297.376 269.991 544.047 341.507 -297.376 341.507 181.866 GPRESSURE: 48480500 239.255 67.6125 -235.107 364.039 560.789 383.302 -35.4808 204.833 70.0803 PRESSAVG: 48480500 80.4977 13.5728 -5.29569 13.5728 -16.1173 21.8134 -5.29569 21.8134 7.53221 GPRESSAVG: 48480500 81.8338 11.9073 -4.50415 13.7808 -17.5024 23.9989 -3.25477 20.5388 8.60402 TIMING: 48480500 CPU: 65478.2, 0.00883576/step Wall: 65478.2, 0.00883576/step, 3.72943 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48480500 1867.1277 10336.1991 6792.5120 68.0422 -67985.8236 -417.9463 0.0000 0.0000 21867.5305 -27472.3584 309.0211 -49339.8889 -27303.9471 309.3245 295.3595 290.0414 311522.2898 23.9709 24.3118 LDB: ============= START OF LOAD BALANCING ============== 65480.1 LDB: ============== END OF LOAD BALANCING =============== 65480.1 LDB: =============== DONE WITH MIGRATION ================ 65480.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65480.5 LDB: Largest compute 2539 load 0.040479 is 13.5% of average load 0.299921 LDB: Average compute 0.011343 is 3.8% of average load 0.299921 LDB: TIME 65480.5 LOAD: AVG 0.299921 MAX 0.328809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65480.5 LOAD: AVG 0.299921 MAX 0.328809 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65480.5 LOAD: AVG 0.299921 MAX 0.316626 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65480.5 LDB: =============== DONE WITH MIGRATION ================ 65480.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48481000 258.197 296.686 161.358 296.686 144.056 214.033 161.358 214.033 94.8705 GPRESSURE: 48481000 356.87 291.597 183.016 335.806 208.971 208.754 -93.3814 16.794 -17.7448 PRESSAVG: 48481000 18.3675 9.15237 25.4153 9.15237 -22.4706 56.9816 25.4153 56.9816 4.27025 GPRESSAVG: 48481000 18.7248 8.22333 23.8996 8.51986 -22.6132 56.0594 24.4606 58.7929 3.02623 TIMING: 48481000 CPU: 65482.6, 0.00886535/step Wall: 65482.6, 0.00886535/step, 3.74069 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48481000 1866.6028 10163.3551 6840.2527 78.2080 -67635.2631 -643.1634 0.0000 0.0000 21961.1820 -27368.8259 310.3446 -49330.0079 -27184.4876 309.4775 165.7078 182.6986 310686.2698 0.0557 -0.2874 PRESSURE: 48481500 -524.858 298.843 -39.0101 298.843 -148.008 70.1942 -39.0101 70.1942 -205.3 GPRESSURE: 48481500 -472.908 331.186 -40.5254 283.731 -233.37 108.341 -15.5659 0.821144 -134.776 PRESSAVG: 48481500 74.3065 52.1699 2.65248 52.1699 -18.2579 56.2445 2.65248 56.2445 -1.60271 GPRESSAVG: 48481500 73.8249 51.2943 4.63675 54.7674 -17.5668 54.0562 1.59339 57.8432 -1.35624 TIMING: 48481500 CPU: 65487, 0.00882414/step Wall: 65487, 0.00882414/step, 3.72207 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48481500 1905.6380 10331.9467 6813.1204 87.4242 -68106.1887 -467.9136 0.0000 0.0000 21998.7004 -27437.2727 310.8747 -49435.9730 -27255.4151 308.5584 -292.7221 -280.3513 311232.1258 18.1486 18.3006 PRESSURE: 48482000 -358.458 354.307 -44.4711 354.307 -943.522 -24.0809 -44.4711 -24.0809 0.78762 GPRESSURE: 48482000 -391.864 280.576 -75.4699 291.195 -773.584 -41.84 137.137 -44.2622 -93.4969 PRESSAVG: 48482000 26.122 61.7333 43.6536 61.7333 -15.2459 -42.8607 43.6536 -42.8607 13.4805 GPRESSAVG: 48482000 23.569 62.5544 44.2911 60.828 -13.9237 -41.3161 43.5888 -42.9263 13.9567 TIMING: 48482000 CPU: 65491.4, 0.0088642/step Wall: 65491.4, 0.0088642/step, 3.73774 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48482000 1883.6435 10351.0431 6853.7978 86.8348 -67837.4643 -632.4825 0.0000 0.0000 21920.7512 -27373.8763 309.7732 -49294.6276 -27206.9248 309.3433 -433.7310 -419.6482 310872.8004 8.1189 7.8673 LDB: ============= START OF LOAD BALANCING ============== 65494.3 LDB: ============== END OF LOAD BALANCING =============== 65494.3 LDB: =============== DONE WITH MIGRATION ================ 65494.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65494.6 LDB: Largest compute 280 load 0.041595 is 13.9% of average load 0.300227 LDB: Average compute 0.011367 is 3.8% of average load 0.300227 LDB: TIME 65494.6 LOAD: AVG 0.300227 MAX 0.322036 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65494.6 LOAD: AVG 0.300227 MAX 0.322036 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65494.6 LOAD: AVG 0.300227 MAX 0.316218 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65494.6 LDB: =============== DONE WITH MIGRATION ================ 65494.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48482500 52.8886 401.496 133.242 401.496 -249.787 179.215 133.242 179.215 -279.252 GPRESSURE: 48482500 246.395 210.488 115.617 472.354 -289.166 93.8805 362.001 -37.9882 -322.309 PRESSAVG: 48482500 -8.63467 38.5029 54.3908 38.5029 -13.4101 4.44846 54.3908 4.44846 -23.1572 GPRESSAVG: 48482500 -9.97653 37.6707 54.5847 38.9783 -14.7476 5.78396 56.783 1.91392 -22.6243 TIMING: 48482500 CPU: 65495.9, 0.00886599/step Wall: 65495.9, 0.00886599/step, 3.73726 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48482500 1946.8950 10225.8994 6785.2548 80.1816 -67484.2804 -793.0824 0.0000 0.0000 22012.6312 -27226.5007 311.0716 -49239.1320 -27056.1498 309.8821 -158.7168 -121.6936 311470.7392 -15.0673 -15.7828 PRESSURE: 48483000 444.083 -262.53 -21.3189 -262.53 -605.187 94.835 -21.3189 94.835 -63.0882 GPRESSURE: 48483000 233.982 -179.318 133.919 -144.268 -440.973 -103.966 50.9946 -53.4226 -29.6573 PRESSAVG: 48483000 37.8661 73.2274 71.2867 73.2274 -67.2215 50.9929 71.2867 50.9929 -8.90436 GPRESSAVG: 48483000 38.1311 75.4457 69.5409 74.0537 -67.0588 50.8959 70.3405 51.4492 -10.8521 TIMING: 48483000 CPU: 65500.3, 0.00883853/step Wall: 65500.3, 0.00883853/step, 3.72446 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48483000 1905.9169 10384.1416 6807.5448 86.4578 -67859.6183 -617.2930 0.0000 0.0000 22003.7357 -27289.1146 310.9459 -49292.8503 -27116.5441 310.7869 -74.7307 -78.8825 309940.8003 -12.7532 -13.2599 PRESSURE: 48483500 178.579 -11.7329 -97.2136 -11.7329 -362.926 77.2628 -97.2136 77.2628 388.959 GPRESSURE: 48483500 58.4576 -5.88485 88.5246 36.7138 -153.759 241.687 -283.244 -121.962 326.846 PRESSAVG: 48483500 37.9717 56.9948 36.0091 56.9948 -52.2277 -8.09907 36.0091 -8.09907 -26.241 GPRESSAVG: 48483500 36.4204 56.2522 35.9278 57.1417 -52.4105 -7.63752 37.2334 -5.86298 -23.2899 TIMING: 48483500 CPU: 65504.7, 0.00886272/step Wall: 65504.7, 0.00886272/step, 3.73342 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48483500 1857.4531 10439.0703 6810.1276 83.6327 -68036.7022 -457.3887 0.0000 0.0000 21964.3302 -27339.4769 310.3890 -49303.8071 -27167.4871 310.4432 68.2041 77.1813 310506.8868 -13.4990 -13.0933 LDB: ============= START OF LOAD BALANCING ============== 65508.4 LDB: ============== END OF LOAD BALANCING =============== 65508.4 LDB: =============== DONE WITH MIGRATION ================ 65508.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65508.8 LDB: Largest compute 280 load 0.043674 is 14.5% of average load 0.300304 LDB: Average compute 0.011399 is 3.8% of average load 0.300304 LDB: TIME 65508.8 LOAD: AVG 0.300304 MAX 0.324793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65508.8 LOAD: AVG 0.300304 MAX 0.324793 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65508.8 LOAD: AVG 0.300304 MAX 0.318083 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65508.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65508.8 PRESSURE: 48484000 -42.8559 25.9891 -121.213 25.9891 -274.626 -31.2894 -121.213 -31.2894 475.252 GPRESSURE: 48484000 -33.4508 190.432 -234.844 164.551 -144.997 48.6361 -0.464061 -15.0284 357.214 PRESSAVG: 48484000 27.9719 7.41263 7.04241 7.41263 32.9187 -12.8411 7.04241 -12.8411 19.5934 GPRESSAVG: 48484000 28.246 8.30922 6.99975 8.56115 33.727 -14.8172 7.72739 -14.1066 20.7376 TIMING: 48484000 CPU: 65509.1, 0.00881623/step Wall: 65509.1, 0.00881623/step, 3.71261 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48484000 1873.0274 10439.8011 6857.3032 76.6178 -67958.2024 -601.3469 0.0000 0.0000 21973.4294 -27339.3704 310.5176 -49312.7998 -27171.1305 309.4371 52.5900 59.5888 310889.0762 26.8280 27.5702 PRESSURE: 48484500 330.054 194.393 92.9137 194.393 153.266 97.0284 92.9137 97.0284 -246.701 GPRESSURE: 48484500 320.076 134.172 -92.3743 230.321 114.107 53.7822 -48.2973 121.063 -199.511 PRESSAVG: 48484500 1.34763 55.1993 -13.2494 55.1993 -10.2859 -17.991 -13.2494 -17.991 -4.47668 GPRESSAVG: 48484500 3.16064 55.9151 -13.7512 55.4183 -9.35964 -16.8281 -13.1644 -18.0524 -3.81763 TIMING: 48484500 CPU: 65513.6, 0.00886026/step Wall: 65513.6, 0.00886026/step, 3.72992 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48484500 1836.2771 10419.1930 6839.1272 77.1257 -67892.0130 -561.2479 0.0000 0.0000 21867.3986 -27414.1394 309.0193 -49281.5379 -27246.0515 310.6445 78.8733 78.2240 311313.5064 -4.4717 -3.3389 WRITING COORDINATES TO DCD FILE AT STEP 48485000 WRITING COORDINATES TO RESTART FILE AT STEP 48485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48485000 345.718 192.7 -355.7 192.7 292.298 -550.403 -355.7 -550.403 -271.773 GPRESSURE: 48485000 51.8645 195.245 -98.7221 75.7352 472.698 -430.878 -335.944 -459.646 -74.8844 PRESSAVG: 48485000 20.4397 12.2248 40.1734 12.2248 -13.1051 31.0826 40.1734 31.0826 1.7673 GPRESSAVG: 48485000 18.4485 12.0093 41.0612 14.5664 -11.9749 29.3563 41.9923 30.529 1.80428 TIMING: 48485000 CPU: 65518, 0.0088367/step Wall: 65518, 0.00883671/step, 3.71878 hours remaining, 3763.257812 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: 48485000 1893.1330 10267.6398 6870.1909 87.2368 -67908.3318 -597.3398 0.0000 0.0000 21933.5850 -27453.8860 309.9546 -49387.4710 -27284.0389 308.4662 122.0814 149.8927 311345.4411 3.0340 2.7593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48485000 LDB: ============= START OF LOAD BALANCING ============== 65522.6 LDB: ============== END OF LOAD BALANCING =============== 65522.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65522.6 LDB: ============= START OF LOAD BALANCING ============== 65522.9 LDB: Largest compute 280 load 0.042504 is 14.1% of average load 0.300420 LDB: Average compute 0.011350 is 3.8% of average load 0.300420 LDB: TIME 65522.9 LOAD: AVG 0.30042 MAX 0.323469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65522.9 LOAD: AVG 0.30042 MAX 0.323469 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65522.9 LOAD: AVG 0.30042 MAX 0.318183 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65522.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65522.9 PRESSURE: 48485500 -359.348 -411.56 50.5255 -411.56 -496.056 123.742 50.5255 123.742 -435.243 GPRESSURE: 48485500 -442.348 -356.473 82.3126 -517.928 -218.27 60.9073 48.279 15.862 -511.857 PRESSAVG: 48485500 35.4849 22.2047 -6.08701 22.2047 -23.7096 75.2466 -6.08701 75.2466 -27.8719 GPRESSAVG: 48485500 36.3998 19.8185 -6.6763 22.9676 -23.5782 75.5222 -6.45079 75.5725 -31.0629 TIMING: 48485500 CPU: 65522.4, 0.00885542/step Wall: 65522.4, 0.00885542/step, 3.72542 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48485500 1870.3857 10445.4576 6877.8091 79.1361 -67685.2312 -832.3067 0.0000 0.0000 21966.8743 -27277.8751 310.4250 -49244.7495 -27113.2982 310.1271 -430.2159 -390.8250 310778.7069 -5.3655 -6.0805 PRESSURE: 48486000 -13.7316 41.674 35.3721 41.674 -146.133 39.9158 35.3721 39.9158 -89.781 GPRESSURE: 48486000 -27.9818 268.622 -62.1331 91.5797 25.0292 -202.175 -27.2117 231.849 -128.96 PRESSAVG: 48486000 -15.637 20.2639 -21.835 20.2639 17.5793 98.3313 -21.835 98.3313 -8.33259 GPRESSAVG: 48486000 -17.0516 23.1361 -23.207 19.0405 16.909 98.7745 -20.3813 97.426 -8.72444 TIMING: 48486000 CPU: 65526.8, 0.00883617/step Wall: 65526.8, 0.00883617/step, 3.7161 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48486000 1872.9229 10422.2123 6844.8389 85.6434 -67858.8994 -575.0273 0.0000 0.0000 22016.2446 -27192.0646 311.1227 -49208.3092 -27016.3682 310.2080 -83.2151 -43.9707 311904.1012 -2.1301 -2.9557 PRESSURE: 48486500 23.2179 91.924 -127.211 91.924 386.296 9.08007 -127.211 9.08008 -143.031 GPRESSURE: 48486500 52.2447 -30.3518 -41.2409 -49.4265 497.15 55.3675 -125.411 108.795 -212.798 PRESSAVG: 48486500 5.43558 82.9502 -21.9278 82.9502 -3.61249 -3.70023 -21.9278 -3.70023 9.2486 GPRESSAVG: 48486500 6.06583 80.3767 -20.8905 86.2791 -4.2853 -1.89452 -22.0361 -3.21882 10.2883 TIMING: 48486500 CPU: 65531.2, 0.00883859/step Wall: 65531.2, 0.00883859/step, 3.71589 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48486500 1918.6473 10322.1128 6834.3663 86.3731 -67815.4032 -562.5470 0.0000 0.0000 22159.3142 -27057.1365 313.1445 -49216.4507 -26871.6884 311.7220 88.8277 112.1988 310278.0752 3.6906 4.0230 LDB: ============= START OF LOAD BALANCING ============== 65536.7 LDB: ============== END OF LOAD BALANCING =============== 65536.7 LDB: =============== DONE WITH MIGRATION ================ 65536.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65537.1 LDB: Largest compute 280 load 0.039751 is 13.3% of average load 0.299699 LDB: Average compute 0.011362 is 3.8% of average load 0.299699 LDB: TIME 65537.1 LOAD: AVG 0.299699 MAX 0.324793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65537.1 LOAD: AVG 0.299699 MAX 0.324793 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65537.1 LOAD: AVG 0.299699 MAX 0.317307 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65537.1 LDB: =============== DONE WITH MIGRATION ================ 65537.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48487000 -332.993 -380.405 455.274 -380.405 105.095 22.2875 455.274 22.2875 -100.089 GPRESSURE: 48487000 -219.396 -94.3394 423.82 -386.978 3.14743 84.8952 344.11 59.4921 -59.1697 PRESSAVG: 48487000 18.564 6.96364 -28.0164 6.96364 -22.8676 50.1393 -28.0164 50.1393 38.9696 GPRESSAVG: 48487000 16.9969 7.71819 -27.8544 8.27778 -22.6996 48.9903 -29.2617 48.432 39.2098 TIMING: 48487000 CPU: 65535.7, 0.00885039/step Wall: 65535.7, 0.00885039/step, 3.71962 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48487000 1922.7624 10366.4763 6789.0879 84.5247 -67703.4131 -656.1661 0.0000 0.0000 21932.5840 -27264.1439 309.9404 -49196.7279 -27098.1603 310.3549 -109.3291 -91.8059 310542.2405 11.5553 11.1690 PRESSURE: 48487500 -188.403 333.429 -398.713 333.429 -384.118 -95.4341 -398.713 -95.4341 -145.192 GPRESSURE: 48487500 -358.499 439.395 -323.409 455.611 -255.404 -191.15 -491.71 283.843 -30.4521 PRESSAVG: 48487500 2.77581 54.4055 -44.4869 54.4055 16.7934 -35.8521 -44.4869 -35.8521 19.891 GPRESSAVG: 48487500 2.04305 54.0801 -44.6972 54.6681 17.3114 -35.277 -44.378 -34.6784 21.1023 TIMING: 48487500 CPU: 65540.1, 0.00882233/step Wall: 65540.1, 0.00882233/step, 3.7066 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48487500 1813.8508 10461.3172 6801.3013 90.8168 -67786.2958 -726.8849 0.0000 0.0000 22012.8929 -27333.0017 311.0753 -49345.8946 -27157.3152 309.2754 -239.2379 -214.7851 311860.4425 13.1534 13.4856 PRESSURE: 48488000 -409.624 -71.8256 99.8713 -71.8256 -326.015 337.26 99.8713 337.26 209.34 GPRESSURE: 48488000 -389.349 -198.935 3.73866 -21.1795 -135.356 362.302 246.61 77.0074 5.52184 PRESSAVG: 48488000 10.0615 19.4324 -22.6127 19.4324 46.807 -22.9604 -22.6127 -22.9604 7.94176 GPRESSAVG: 48488000 12.056 19.8943 -22.7237 19.0073 47.3866 -25.2577 -23.61 -24.3806 6.25812 TIMING: 48488000 CPU: 65544.5, 0.0088246/step Wall: 65544.5, 0.0088246/step, 3.70633 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48488000 1899.8369 10420.5099 6832.3592 79.3267 -67910.3027 -647.1105 0.0000 0.0000 22008.2728 -27317.1077 311.0100 -49325.3804 -27143.5526 310.7734 -175.4328 -173.0613 311162.9970 21.6034 21.9002 PRESSURE: 48488500 396.114 22.6957 328.139 22.6957 660.683 444.444 328.139 444.444 48.1308 GPRESSURE: 48488500 464.434 39.344 330.346 87.4876 604.046 438.247 181.855 534.923 86.6293 PRESSAVG: 48488500 -22.7784 54.3197 66.2402 54.3197 -13.0455 -26.9894 66.2402 -26.9894 14.7971 GPRESSAVG: 48488500 -22.9305 57.4105 65.7975 53.1509 -14.0462 -27.7759 64.8602 -28.0113 16.9192 TIMING: 48488500 CPU: 65548.9, 0.00888831/step Wall: 65548.9, 0.00888831/step, 3.73185 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48488500 1830.2975 10203.0808 6785.5614 90.9554 -67670.3548 -551.6448 0.0000 0.0000 21935.4027 -27376.7017 309.9803 -49312.1045 -27207.6728 309.0310 368.3090 385.0365 310853.3811 -7.0089 -6.6858 LDB: ============= START OF LOAD BALANCING ============== 65550.9 LDB: ============== END OF LOAD BALANCING =============== 65550.9 LDB: =============== DONE WITH MIGRATION ================ 65550.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65551.2 LDB: Largest compute 280 load 0.041149 is 13.7% of average load 0.299400 LDB: Average compute 0.011356 is 3.8% of average load 0.299400 LDB: TIME 65551.2 LOAD: AVG 0.2994 MAX 0.322724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65551.2 LOAD: AVG 0.2994 MAX 0.322724 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65551.2 LOAD: AVG 0.2994 MAX 0.317173 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65551.2 LDB: =============== DONE WITH MIGRATION ================ 65551.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48489000 -19.9826 273.005 -185.416 273.005 387.373 196.077 -185.416 196.077 -242.369 GPRESSURE: 48489000 -73.6432 273.182 -316.918 290.298 516.646 277.279 -104.385 -25.41 -270.738 PRESSAVG: 48489000 36.5028 30.8866 -36.1826 30.8866 -0.413551 19.3419 -36.1826 19.3419 0.562051 GPRESSAVG: 48489000 37.0651 31.0315 -35.171 30.5457 0.392998 20.7842 -34.1687 18.7796 0.975284 TIMING: 48489000 CPU: 65553.4, 0.00887153/step Wall: 65553.4, 0.00887153/step, 3.72358 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48489000 1860.3807 10309.3850 6868.3224 79.7417 -67715.0621 -568.7829 0.0000 0.0000 21997.7014 -27168.3140 310.8606 -49166.0153 -26990.2160 310.6948 41.6738 57.4218 311233.9354 12.2171 12.8111 PRESSURE: 48489500 351.868 -403.614 -42.7415 -403.614 36.2486 -2.15944 -42.7415 -2.15944 -400.565 GPRESSURE: 48489500 276.194 -356.813 -9.96243 -264.359 261.145 132.745 9.63259 208.938 -479.833 PRESSAVG: 48489500 9.25299 9.68728 11.2771 9.68728 -47.5885 -32.4727 11.2771 -32.4727 3.10555 GPRESSAVG: 48489500 11.2435 9.1218 10.2706 9.98969 -48.0844 -32.0436 11.4546 -32.5063 4.41529 TIMING: 48489500 CPU: 65557.8, 0.0088902/step Wall: 65557.8, 0.0088902/step, 3.73018 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48489500 1907.4338 10283.6848 6845.5989 92.1648 -67812.5093 -704.6791 0.0000 0.0000 22016.5298 -27371.7762 311.1267 -49388.3060 -27203.7977 310.8392 -4.1493 19.1686 310594.1382 -11.7433 -10.8085 WRITING COORDINATES TO DCD FILE AT STEP 48490000 WRITING COORDINATES TO RESTART FILE AT STEP 48490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48490000 336.97 -22.7645 -14.178 -22.7645 301.267 -139.507 -14.178 -139.507 201.024 GPRESSURE: 48490000 506.768 -299.787 27.195 145.176 382.087 -235.322 22.0129 -85.8338 62.5913 PRESSAVG: 48490000 8.31585 -20.2889 40.8916 -20.2889 -30.7758 29.9583 40.8916 29.9583 -3.46643 GPRESSAVG: 48490000 8.16551 -18.9902 42.7628 -21.4573 -30.2625 30.2063 40.1395 29.555 -2.36318 TIMING: 48490000 CPU: 65562.3, 0.00896982/step Wall: 65562.3, 0.00896982/step, 3.76234 hours remaining, 3763.257812 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: 48490000 1937.0205 10213.6668 6855.9545 98.8126 -67965.4606 -459.9922 0.0000 0.0000 21990.9080 -27329.0904 310.7646 -49319.9985 -27158.6323 309.6121 279.7538 317.1488 311725.7289 -8.6421 -8.1534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48490000 LDB: ============= START OF LOAD BALANCING ============== 65565.2 LDB: ============== END OF LOAD BALANCING =============== 65565.2 LDB: =============== DONE WITH MIGRATION ================ 65565.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65565.5 LDB: Largest compute 125 load 0.040482 is 13.5% of average load 0.299376 LDB: Average compute 0.011356 is 3.8% of average load 0.299376 LDB: TIME 65565.5 LOAD: AVG 0.299376 MAX 0.319778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65565.5 LOAD: AVG 0.299376 MAX 0.319778 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65565.5 LOAD: AVG 0.299376 MAX 0.316807 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65565.5 LDB: =============== DONE WITH MIGRATION ================ 65565.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48490500 194.988 -225.685 -248.88 -225.685 -162.23 159.31 -248.88 159.31 609.94 GPRESSURE: 48490500 180.241 -157.827 -250.829 -444.873 -100.368 18.46 -95.5907 -1.21638 593.324 PRESSAVG: 48490500 29.9499 -44.6373 36.7938 -44.6373 -24.1705 -38.8464 36.7938 -38.8464 17.1776 GPRESSAVG: 48490500 29.7801 -46.4455 37.4977 -45.1862 -24.5251 -39.4 38.1124 -38.4223 18.5807 TIMING: 48490500 CPU: 65566.7, 0.00888631/step Wall: 65566.7, 0.00888631/step, 3.72608 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48490500 1830.8975 10234.3152 6849.4947 82.1767 -67956.8246 -577.8172 0.0000 0.0000 22058.5416 -27479.2162 311.7204 -49537.7577 -27291.3801 310.3917 214.2327 224.3992 311207.8633 7.6524 7.9452 PRESSURE: 48491000 -64.8915 181.953 146.102 181.953 285.973 270.946 146.102 270.946 559.306 GPRESSURE: 48491000 -29.1696 284.82 4.22797 -32.6273 209.006 267.109 213.134 328.734 603.544 PRESSAVG: 48491000 -22.0286 21.4595 32.3248 21.4595 47.0815 17.572 32.3248 17.572 -30.3009 GPRESSAVG: 48491000 -21.8945 21.7865 32.6313 21.8111 46.8894 16.9021 30.3548 17.7973 -28.377 TIMING: 48491000 CPU: 65571.2, 0.00884969/step Wall: 65571.2, 0.00884969/step, 3.7095 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48491000 1848.7252 10309.3408 6870.8647 81.1879 -67764.7553 -558.9174 0.0000 0.0000 21928.4099 -27285.1441 309.8814 -49213.5540 -27111.0905 310.2723 260.1290 261.1270 312300.0257 -1.7493 -1.1274 PRESSURE: 48491500 -276.32 -67.7952 -251.392 -67.7952 -500.789 64.433 -251.392 64.433 -194.977 GPRESSURE: 48491500 -163.094 -30.5459 -286.339 38.6829 -498.297 -104.687 -200.683 -135.109 -158.101 PRESSAVG: 48491500 -28.387 16.5673 11.8002 16.5673 -25.3636 -53.7609 11.8002 -53.7609 27.237 GPRESSAVG: 48491500 -26.687 17.7286 13.6173 16.1939 -25.5045 -50.5419 9.94266 -55.605 25.6755 TIMING: 48491500 CPU: 65575.6, 0.0088629/step Wall: 65575.6, 0.0088629/step, 3.7138 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48491500 1894.3319 10392.0839 6848.3455 92.2513 -67863.3918 -508.3937 0.0000 0.0000 21996.5772 -27148.1957 310.8447 -49144.7729 -26978.5037 310.5710 -324.0285 -273.1640 312038.8725 -8.8379 -8.8387 LDB: ============= START OF LOAD BALANCING ============== 65579.3 LDB: ============== END OF LOAD BALANCING =============== 65579.3 LDB: =============== DONE WITH MIGRATION ================ 65579.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65579.7 LDB: Largest compute 280 load 0.039299 is 13.1% of average load 0.299297 LDB: Average compute 0.011356 is 3.8% of average load 0.299297 LDB: TIME 65579.7 LOAD: AVG 0.299297 MAX 0.323674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65579.7 LOAD: AVG 0.299297 MAX 0.323674 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65579.7 LOAD: AVG 0.299297 MAX 0.317158 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65579.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65579.7 PRESSURE: 48492000 172.256 220.079 -228.487 220.079 722.151 -238.249 -228.487 -238.249 268.451 GPRESSURE: 48492000 213.661 267.869 -136.89 65.7222 686.43 -181.503 -234.691 -192.813 210.859 PRESSAVG: 48492000 -14.8822 -20.8535 -37.9963 -20.8535 45.6957 21.9013 -37.9963 21.9013 -13.653 GPRESSAVG: 48492000 -14.9485 -19.5569 -38.1722 -21.674 44.6337 21.6378 -37.8911 21.9572 -14.793 TIMING: 48492000 CPU: 65580.1, 0.00893254/step Wall: 65580.1, 0.00893254/step, 3.74174 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48492000 1804.0834 10403.1576 6859.1465 77.5051 -67600.1128 -530.7406 0.0000 0.0000 21967.7551 -27019.2057 310.4374 -48986.9607 -26859.9128 311.3235 387.6192 370.3168 310155.7921 5.7201 4.9641 PRESSURE: 48492500 588.631 -149.509 -283.483 -149.509 -1.63819 241.746 -283.483 241.746 382.046 GPRESSURE: 48492500 500.328 99.5161 -147.236 -49.9636 135.981 190.434 -212.659 293.826 452.179 PRESSAVG: 48492500 -88.5331 39.6704 -42.242 39.6704 82.5034 41.564 -42.242 41.564 7.75905 GPRESSAVG: 48492500 -87.0699 40.1203 -40.7231 39.9184 82.6739 40.8276 -41.317 43.4533 7.71685 TIMING: 48492500 CPU: 65584.5, 0.00884904/step Wall: 65584.5, 0.00884904/step, 3.70553 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48492500 1881.3281 10370.1708 6930.3057 91.1010 -67462.7180 -679.7263 0.0000 0.0000 22080.0558 -26789.4828 312.0244 -48869.5386 -26611.8481 312.3255 323.0130 362.8292 312066.0242 0.5764 1.1069 PRESSURE: 48493000 -108.864 82.962 109.503 82.962 -72.3302 23.4349 109.503 23.4349 -228.292 GPRESSURE: 48493000 -130.928 -63.6008 25.9401 249.777 -67.28 -87.6651 153.908 121.054 -198.44 PRESSAVG: 48493000 -29.9027 49.8116 31.5164 49.8116 44.7571 -4.10969 31.5164 -4.10969 24.3065 GPRESSAVG: 48493000 -29.6836 50.2092 30.8191 49.2934 41.8922 -3.05364 30.3785 -3.41955 24.1841 TIMING: 48493000 CPU: 65588.9, 0.00891324/step Wall: 65588.9, 0.00891324/step, 3.73118 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48493000 1898.6819 10442.7996 6811.7138 75.0763 -67672.8232 -592.9520 0.0000 0.0000 22123.4797 -26914.0239 312.6381 -49037.5037 -26741.1225 312.6532 -136.4956 -132.2159 311754.0187 13.0537 12.1309 LDB: ============= START OF LOAD BALANCING ============== 65593.6 LDB: ============== END OF LOAD BALANCING =============== 65593.6 LDB: =============== DONE WITH MIGRATION ================ 65593.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65593.9 LDB: Largest compute 280 load 0.041950 is 14.0% of average load 0.299711 LDB: Average compute 0.011334 is 3.8% of average load 0.299711 LDB: TIME 65593.9 LOAD: AVG 0.299711 MAX 0.328324 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65593.9 LOAD: AVG 0.299711 MAX 0.328324 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65593.9 LOAD: AVG 0.299711 MAX 0.317297 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65593.9 LDB: =============== DONE WITH MIGRATION ================ 65593.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48493500 632.869 226.842 -136.861 226.842 -356.686 218.853 -136.861 218.853 775.188 GPRESSURE: 48493500 488.107 14.484 -36.9758 234.066 -149.231 30.5381 -257.39 204.451 741.007 PRESSAVG: 48493500 49.2351 48.3298 -31.0554 48.3298 3.73174 31.1877 -31.0554 31.1877 -7.2603 GPRESSAVG: 48493500 49.7292 46.2003 -29.5996 49.7338 4.38365 30.8129 -33.485 29.0217 -5.14436 TIMING: 48493500 CPU: 65593.4, 0.00891167/step Wall: 65593.4, 0.00891167/step, 3.72929 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48493500 1841.0220 10386.7292 6851.0189 78.3321 -67845.4042 -513.5893 0.0000 0.0000 21976.0538 -27225.8375 310.5547 -49201.8912 -27059.9180 311.6379 350.4573 359.9609 311537.8053 15.2355 16.3228 PRESSURE: 48494000 -91.4828 684.374 175.376 684.374 -372.282 64.1947 175.376 64.1947 1.80856 GPRESSURE: 48494000 47.1226 607.815 131.946 488.289 -434.665 138.856 37.0271 109.362 17.0969 PRESSAVG: 48494000 66.1621 26.8064 4.10748 26.8064 -42.7354 6.70282 4.10748 6.70282 8.55768 GPRESSAVG: 48494000 66.548 26.2564 2.41141 26.3356 -44.8198 7.6918 5.964 9.06407 6.86171 TIMING: 48494000 CPU: 65597.8, 0.00886694/step Wall: 65597.8, 0.00886694/step, 3.70934 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48494000 1868.0060 10316.5562 6810.7398 69.5831 -67794.7092 -749.0341 0.0000 0.0000 21931.7216 -27547.1366 309.9282 -49478.8583 -27379.1432 309.2667 -153.9855 -123.4819 311108.4224 10.6615 9.5300 PRESSURE: 48494500 -493.92 -39.3953 44.9932 -39.3953 44.8631 220.495 44.9932 220.495 50.1694 GPRESSURE: 48494500 -220.351 12.7919 60.6496 -34.039 -76.6984 169.592 90.986 72.0138 -45.3286 PRESSAVG: 48494500 -3.84702 42.5471 5.35625 42.5471 -59.3745 90.9019 5.35625 90.9019 -4.82159 GPRESSAVG: 48494500 -5.01722 44.1428 4.56861 41.8139 -60.2831 89.965 7.66204 92.1791 -4.62828 TIMING: 48494500 CPU: 65602.3, 0.0089519/step Wall: 65602.3, 0.0089519/step, 3.74363 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48494500 1839.3040 10365.9319 6822.3123 90.5744 -67773.4663 -705.2114 0.0000 0.0000 22016.6041 -27343.9509 311.1277 -49360.5550 -27166.8538 309.6666 -132.9624 -114.1261 310751.7264 -22.6810 -23.3095 LDB: ============= START OF LOAD BALANCING ============== 65607.8 LDB: ============== END OF LOAD BALANCING =============== 65607.8 LDB: =============== DONE WITH MIGRATION ================ 65607.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65608.2 LDB: Largest compute 280 load 0.041205 is 13.7% of average load 0.299931 LDB: Average compute 0.011345 is 3.8% of average load 0.299931 LDB: TIME 65608.2 LOAD: AVG 0.299931 MAX 0.320859 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65608.2 LOAD: AVG 0.299931 MAX 0.320859 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65608.2 LOAD: AVG 0.299931 MAX 0.317095 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65608.2 LDB: =============== DONE WITH MIGRATION ================ 65608.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48495000 WRITING COORDINATES TO RESTART FILE AT STEP 48495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48495000 -154.927 -347.469 -17.06 -347.469 -5.65001 -585.392 -17.06 -585.392 -77.6423 GPRESSURE: 48495000 7.05629 -380.378 -77.1526 -253.018 -86.4003 -592.913 -118.949 -533.048 -97.9112 PRESSAVG: 48495000 20.0191 13.6358 30.2629 13.6358 -58.3985 64.4265 30.2629 64.4265 15.4832 GPRESSAVG: 48495000 20.316 12.7845 31.9609 14.546 -59.199 64.6241 29.6849 62.6719 14.0735 TIMING: 48495000 CPU: 65606.8, 0.00901721/step Wall: 65606.8, 0.00901721/step, 3.76969 hours remaining, 3763.257812 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: 48495000 1896.8808 10412.7748 6882.3720 85.8315 -68291.3495 -296.4925 0.0000 0.0000 22023.2575 -27286.7254 311.2218 -49309.9829 -27117.0910 311.1469 -79.4066 -59.0851 310090.2932 -7.6321 -8.2698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48495000 PRESSURE: 48495500 -264.626 -158.846 391.047 -158.846 200.707 -203.846 391.047 -203.846 31.4664 GPRESSURE: 48495500 -103.196 -87.5121 350.548 -263.461 131.294 -290.951 44.9972 -293.35 -9.66998 PRESSAVG: 48495500 78.8773 -35.2683 3.38985 -35.2683 -33.7388 -56.8016 3.38985 -56.8016 -16.0731 GPRESSAVG: 48495500 80.426 -33.4434 2.94719 -37.0945 -33.8428 -55.8461 2.81109 -57.0653 -16.2987 TIMING: 48495500 CPU: 65611.2, 0.00880178/step Wall: 65611.2, 0.00880177/step, 3.67841 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48495500 1876.5400 10346.8870 6856.0061 85.4946 -67744.2277 -732.1362 0.0000 0.0000 21947.1194 -27364.3167 310.1458 -49311.4361 -27197.3204 310.0055 -10.8176 6.1428 310917.8247 9.6885 10.0949 PRESSURE: 48496000 298.388 56.8334 25.6142 56.8334 168.119 -304.202 25.6142 -304.202 -337.22 GPRESSURE: 48496000 342.785 125.39 -167.76 0.760495 111.709 -205.148 65.6988 -220.301 -274.498 PRESSAVG: 48496000 22.8561 -47.0712 58.3405 -47.0712 9.79768 27.0469 58.3405 27.0469 -13.4218 GPRESSAVG: 48496000 21.7914 -47.5375 59.3565 -44.9358 10.2277 24.2497 56.1221 28.195 -15.0923 TIMING: 48496000 CPU: 65615.7, 0.00888143/step Wall: 65615.7, 0.00888144/step, 3.71047 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48496000 1833.4256 10481.9245 6798.7096 96.3315 -67875.8307 -664.1100 0.0000 0.0000 21881.7306 -27447.8190 309.2218 -49329.5496 -27280.1750 310.0035 43.0959 59.9990 310177.6718 6.4107 5.6423 PRESSURE: 48496500 -173.106 146.793 209.202 146.793 -194.627 -21.8938 209.202 -21.8938 361.013 GPRESSURE: 48496500 -164.372 160.974 208.238 192.837 -149.02 72.7589 54.9274 -116.799 354.294 PRESSAVG: 48496500 16.3375 2.79125 2.2087 2.79125 -21.5485 3.73158 2.2087 3.73158 8.57633 GPRESSAVG: 48496500 16.5303 2.34736 2.50324 1.31512 -21.1044 2.05959 2.13509 2.78366 8.787 TIMING: 48496500 CPU: 65620.1, 0.00890696/step Wall: 65620.1, 0.00890696/step, 3.71989 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48496500 1876.1517 10263.5533 6791.4210 80.9861 -67835.0019 -458.9748 0.0000 0.0000 21923.8316 -27358.0331 309.8167 -49281.8646 -27182.7060 310.1930 -2.2401 13.6342 310894.5809 1.1218 1.4043 LDB: ============= START OF LOAD BALANCING ============== 65622.1 LDB: ============== END OF LOAD BALANCING =============== 65622.1 LDB: =============== DONE WITH MIGRATION ================ 65622.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65622.4 LDB: Largest compute 118 load 0.043369 is 14.5% of average load 0.298883 LDB: Average compute 0.011350 is 3.8% of average load 0.298883 LDB: TIME 65622.4 LOAD: AVG 0.298883 MAX 0.322561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65622.4 LOAD: AVG 0.298883 MAX 0.322561 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65622.4 LOAD: AVG 0.298883 MAX 0.316727 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65622.4 LDB: =============== DONE WITH MIGRATION ================ 65622.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48497000 -383.843 183.144 85.8779 183.144 -672.642 -145.905 85.8779 -145.905 -816.149 GPRESSURE: 48497000 -437.147 78.9259 158.861 -54.6236 -706.078 -102.489 -11.3552 -156.673 -712.266 PRESSAVG: 48497000 29.4574 -2.74446 -8.88309 -2.74446 -24.9264 15.4992 -8.88309 15.4992 17.8941 GPRESSAVG: 48497000 28.7076 -3.91334 -9.80461 -3.41346 -25.4555 14.8316 -7.87939 15.594 18.1496 TIMING: 48497000 CPU: 65624.6, 0.00893656/step Wall: 65624.6, 0.00893656/step, 3.73101 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48497000 1868.8694 10374.3948 6848.6500 82.4463 -67639.5881 -739.2980 0.0000 0.0000 21892.9083 -27311.6173 309.3797 -49204.5256 -27145.8248 309.9814 -624.2111 -618.4970 312509.0144 7.4750 7.1339 PRESSURE: 48497500 -10.0299 -312.781 240.221 -312.781 -232.807 -270.449 240.221 -270.449 301.831 GPRESSURE: 48497500 24.9606 -285.43 395.564 -219.754 -167.889 -235.173 1.47819 -436.582 354.042 PRESSAVG: 48497500 -42.9864 16.453 53.0515 16.453 -19.112 72.1716 53.0515 72.1716 17.636 GPRESSAVG: 48497500 -44.8066 16.6433 54.8035 15.8561 -17.9505 72.3395 52.6524 72.9363 16.0711 TIMING: 48497500 CPU: 65629, 0.00884254/step Wall: 65629, 0.00884254/step, 3.69053 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48497500 1855.9688 10347.9900 6874.3488 77.4617 -67666.6947 -687.4467 0.0000 0.0000 22078.3284 -27120.0438 312.0000 -49198.3722 -26942.0665 310.6408 19.6647 70.3713 311195.2504 -14.8208 -15.5620 PRESSURE: 48498000 351.544 225.647 -407.356 225.647 9.06404 -420.398 -407.356 -420.398 -208.929 GPRESSURE: 48498000 468.412 33.4336 -220.701 96.301 65.2841 -333.397 -493.644 -290.917 -285.888 PRESSAVG: 48498000 -37.5289 -58.9902 30.2722 -58.9902 10.3142 88.514 30.2722 88.514 0.996822 GPRESSAVG: 48498000 -35.5135 -60.6168 31.8347 -57.9812 8.68326 87.9282 28.8135 86.6678 -0.749966 TIMING: 48498000 CPU: 65633.4, 0.00883059/step Wall: 65633.4, 0.00883059/step, 3.68432 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48498000 1825.1439 10322.2658 6837.3170 82.1380 -67862.0622 -611.4033 0.0000 0.0000 22158.6084 -27247.9924 313.1345 -49406.6008 -27074.8861 310.7655 50.5599 82.6027 310701.4052 -8.7393 -9.1934 LDB: ============= START OF LOAD BALANCING ============== 65636.2 LDB: ============== END OF LOAD BALANCING =============== 65636.2 LDB: =============== DONE WITH MIGRATION ================ 65636.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65636.6 LDB: Largest compute 280 load 0.040377 is 13.5% of average load 0.299997 LDB: Average compute 0.011361 is 3.8% of average load 0.299997 LDB: TIME 65636.6 LOAD: AVG 0.299997 MAX 0.328013 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65636.6 LOAD: AVG 0.299997 MAX 0.328013 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65636.6 LOAD: AVG 0.299997 MAX 0.317206 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65636.6 LDB: =============== DONE WITH MIGRATION ================ 65636.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48498500 432.948 76.9348 237.091 76.9348 -229.648 188.222 237.091 188.222 190.244 GPRESSURE: 48498500 374.911 156.986 143.635 44.4336 -44.0179 196.385 136.031 345.195 119.829 PRESSAVG: 48498500 2.37346 -39.1547 35.6612 -39.1547 -13.3002 -62.3866 35.6612 -62.3866 0.698279 GPRESSAVG: 48498500 2.86646 -37.4233 34.2647 -38.9441 -13.2547 -63.0488 36.3014 -63.176 0.194087 TIMING: 48498500 CPU: 65637.9, 0.00889345/step Wall: 65637.9, 0.00889345/step, 3.70931 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48498500 1876.6874 10185.7290 6887.9774 80.5136 -67973.1720 -521.1701 0.0000 0.0000 21986.6810 -27476.7538 310.7049 -49463.4348 -27302.0508 309.8622 131.1813 150.2407 310506.2179 -3.4095 -3.3980 PRESSURE: 48499000 45.6933 -309.527 -488.403 -309.527 -637.306 -54.2738 -488.403 -54.2738 686.916 GPRESSURE: 48499000 98.3148 -274.917 -580.981 -307.248 -529.902 -91.3941 -328.122 -86.0365 600.241 PRESSAVG: 48499000 55.3192 25.5279 35.3261 25.5279 -33.7183 17.1334 35.3261 17.1334 -18.0792 GPRESSAVG: 48499000 56.2251 25.0507 35.8741 25.192 -33.181 18.8023 35.0378 19.2759 -17.759 TIMING: 48499000 CPU: 65642.3, 0.00887352/step Wall: 65642.3, 0.00887352/step, 3.69976 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48499000 1897.6875 10410.9456 6849.0182 78.7660 -67974.0851 -598.9673 0.0000 0.0000 22000.0013 -27336.6338 310.8931 -49336.6351 -27169.7317 309.9273 31.7677 56.2178 309471.6005 1.1739 1.7617 PRESSURE: 48499500 -230.644 114.193 -14.04 114.193 480.362 -200.38 -14.04 -200.38 135.142 GPRESSURE: 48499500 -87.6193 -102.967 -44.1543 244.248 569.927 -264.238 -68.1931 -63.8021 -13.7691 PRESSAVG: 48499500 45.187 -3.05168 -42.5242 -3.05168 -36.0831 -39.214 -42.5242 -39.214 -8.61258 GPRESSAVG: 48499500 45.7162 -5.57572 -41.7942 -2.67014 -36.7948 -40.0196 -44.4236 -38.3536 -7.65922 TIMING: 48499500 CPU: 65646.7, 0.00888523/step Wall: 65646.7, 0.00888523/step, 3.70341 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48499500 1858.2210 10453.0307 6849.5746 86.6169 -67790.7141 -636.5694 0.0000 0.0000 21783.7808 -27396.0595 307.8376 -49179.8403 -27219.6199 310.2426 128.2865 156.1794 311716.5091 0.1638 0.4207 LDB: ============= START OF LOAD BALANCING ============== 65650.5 LDB: ============== END OF LOAD BALANCING =============== 65650.5 LDB: =============== DONE WITH MIGRATION ================ 65650.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65650.8 LDB: Largest compute 280 load 0.043979 is 14.7% of average load 0.299678 LDB: Average compute 0.011369 is 3.8% of average load 0.299678 LDB: TIME 65650.8 LOAD: AVG 0.299678 MAX 0.323451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65650.8 LOAD: AVG 0.299678 MAX 0.323451 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65650.8 LOAD: AVG 0.299678 MAX 0.317598 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65650.8 LDB: =============== DONE WITH MIGRATION ================ 65650.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48500000 WRITING COORDINATES TO RESTART FILE AT STEP 48500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48500000 288.935 55.0733 163.634 55.0733 -248.597 72.6018 163.634 72.6018 -88.0278 GPRESSURE: 48500000 352.889 100.274 189.552 -62.3912 -141.131 72.0147 55.0809 213.981 -146.516 PRESSAVG: 48500000 -33.7221 -8.98547 19.7111 -8.98547 -18.2797 -22.2621 19.7111 -22.2621 -17.8725 GPRESSAVG: 48500000 -33.885 -9.79707 20.0936 -7.99448 -15.3281 -21.6192 19.9191 -23.4896 -18.027 TIMING: 48500000 CPU: 65651.2, 0.0089624/step Wall: 65651.2, 0.0089624/step, 3.73433 hours remaining, 3763.257812 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: 48500000 1830.1644 10276.7565 6812.1321 82.2202 -67770.5320 -732.3295 0.0000 0.0000 22002.8561 -27498.7323 310.9335 -49501.5884 -27324.1447 309.3912 -15.8967 21.7475 310552.7657 -23.2914 -22.4133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48500000 PRESSURE: 48500500 -80.8155 30.2065 202.547 30.2065 -449.95 -33.6104 202.547 -33.6104 -366.221 GPRESSURE: 48500500 -143.165 161.748 32.2216 144.199 -415.133 -117.992 294.021 -213.717 -247.875 PRESSAVG: 48500500 99.0624 -33.2943 -34.2452 -33.2943 -23.8966 -28.8739 -34.2452 -28.8739 12.4781 GPRESSAVG: 48500500 97.5949 -33.792 -36.1462 -33.7523 -24.9629 -28.7352 -33.2656 -30.3517 13.3255 TIMING: 48500500 CPU: 65655.7, 0.0089215/step Wall: 65655.7, 0.0089215/step, 3.71605 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48500500 1837.0366 10326.3671 6852.7059 82.0239 -68012.0674 -569.9597 0.0000 0.0000 21800.0474 -27683.8462 308.0675 -49483.8936 -27518.9179 309.1351 -298.9954 -268.7246 309800.3145 29.2146 28.6525 PRESSURE: 48501000 -156.59 158.767 178.685 158.767 51.0582 -150.682 178.685 -150.682 -109.599 GPRESSURE: 48501000 -48.104 119.816 428.754 1.76215 -21.6532 -124.194 215.076 -74.2885 -72.9112 PRESSAVG: 48501000 3.82262 -2.74603 14.8736 -2.74603 -11.5281 -58.7591 14.8736 -58.7591 21.5987 GPRESSAVG: 48501000 5.18742 -2.93955 16.2156 -4.36305 -12.5026 -58.3384 14.5332 -58.7948 20.8213 TIMING: 48501000 CPU: 65660.2, 0.00894303/step Wall: 65660.2, 0.00894303/step, 3.72378 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48501000 1822.8842 10312.3439 6849.5712 79.9436 -67905.5575 -651.8780 0.0000 0.0000 21860.0575 -27632.6351 308.9155 -49492.6925 -27463.0717 308.8572 -71.7100 -47.5562 310916.2330 4.6311 4.5020 LDB: ============= START OF LOAD BALANCING ============== 65664.8 LDB: ============== END OF LOAD BALANCING =============== 65664.8 LDB: =============== DONE WITH MIGRATION ================ 65664.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65665.2 LDB: Largest compute 280 load 0.042663 is 14.2% of average load 0.301118 LDB: Average compute 0.011397 is 3.8% of average load 0.301118 LDB: TIME 65665.2 LOAD: AVG 0.301118 MAX 0.335376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65665.2 LOAD: AVG 0.301118 MAX 0.335376 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65665.2 LOAD: AVG 0.301118 MAX 0.318698 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65665.2 LDB: =============== DONE WITH MIGRATION ================ 65665.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48501500 -260.914 -398.969 81.9259 -398.969 -398.869 -80.5865 81.9259 -80.5865 398.25 GPRESSURE: 48501500 -145.012 -596.72 1.36156 -273.862 -601.115 -7.9236 26.6558 -177.803 461.144 PRESSAVG: 48501500 -33.6119 -12.7783 -12.7554 -12.7783 5.78728 15.3074 -12.7554 15.3074 3.17192 GPRESSAVG: 48501500 -32.6718 -12.1342 -12.2476 -10.8177 6.65658 15.1109 -13.5419 16.2188 3.94245 TIMING: 48501500 CPU: 65664.7, 0.00908174/step Wall: 65664.7, 0.00908173/step, 3.78027 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48501500 1892.3573 10377.8870 6882.9286 71.7229 -68015.6128 -661.2710 0.0000 0.0000 21681.8539 -27770.1342 306.3972 -49451.9881 -27601.9210 308.6531 -87.1776 -94.9943 309485.4681 -8.2176 -7.3576 PRESSURE: 48502000 -265.697 261.946 -145.468 261.946 -57.3526 -157.027 -145.468 -157.027 -213.431 GPRESSURE: 48502000 -73.5592 408.49 -282.295 155.234 -57.1412 -208.905 -232.718 -55.8566 -307.935 PRESSAVG: 48502000 64.9058 35.2188 -22.5166 35.2188 -62.3234 -38.2363 -22.5166 -38.2363 23.6654 GPRESSAVG: 48502000 64.8586 33.0147 -24.172 35.3168 -59.0846 -39.5249 -19.8528 -37.0753 23.6437 TIMING: 48502000 CPU: 65669.1, 0.00887699/step Wall: 65669.1, 0.00887699/step, 3.69382 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48502000 1921.9945 10300.6003 6803.1751 86.1838 -67814.0898 -702.1144 0.0000 0.0000 21905.6534 -27498.5970 309.5598 -49404.2505 -27334.8068 308.4052 -178.8270 -146.2118 310500.2775 8.7493 9.8059 PRESSURE: 48502500 441.147 -35.8749 89.5788 -35.8749 221.034 -125.658 89.5788 -125.658 -143.88 GPRESSURE: 48502500 238.327 -98.1081 47.365 -149.292 280.007 -232.662 233.106 -162.834 -24.8361 PRESSAVG: 48502500 24.2182 12.7845 -48.3404 12.7845 -37.6461 -46.5674 -48.3404 -46.5674 20.8214 GPRESSAVG: 48502500 23.6716 12.4779 -49.3095 10.3394 -38.9671 -46.9027 -48.4837 -44.6358 22.2293 TIMING: 48502500 CPU: 65673.6, 0.00882659/step Wall: 65673.6, 0.00882659/step, 3.67162 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48502500 1881.4990 10416.5078 6793.4487 88.1707 -67926.4036 -614.1855 0.0000 0.0000 21944.0523 -27416.9106 310.1025 -49360.9629 -27247.3929 309.5793 172.7672 164.4993 309320.6266 2.4645 2.3113 LDB: ============= START OF LOAD BALANCING ============== 65679 LDB: ============== END OF LOAD BALANCING =============== 65679 LDB: =============== DONE WITH MIGRATION ================ 65679 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65679.4 LDB: Largest compute 280 load 0.045237 is 15.1% of average load 0.300504 LDB: Average compute 0.011373 is 3.8% of average load 0.300504 LDB: TIME 65679.4 LOAD: AVG 0.300504 MAX 0.331625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65679.4 LOAD: AVG 0.300504 MAX 0.331625 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65679.4 LOAD: AVG 0.300504 MAX 0.318475 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65679.4 LDB: =============== DONE WITH MIGRATION ================ 65679.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48503000 127.048 319.81 299.437 319.81 -404.316 -234.286 299.437 -234.286 -17.0733 GPRESSURE: 48503000 171.428 181.233 300.781 314.248 -444.873 -211.256 166.841 -153.944 -45.4747 PRESSAVG: 48503000 9.09392 11.4854 63.316 11.4854 -49.6597 -13.0097 63.316 -13.0097 -26.2691 GPRESSAVG: 48503000 8.677 13.4831 64.1964 11.696 -48.2732 -12.6519 62.0554 -11.6693 -26.0366 TIMING: 48503000 CPU: 65678, 0.00882949/step Wall: 65678, 0.00882949/step, 3.6716 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48503000 1878.3631 10227.2877 6825.7099 72.8656 -67701.3617 -747.2297 0.0000 0.0000 21950.6694 -27493.6957 310.1960 -49444.3651 -27311.7495 309.7825 -98.1139 -106.3063 309538.0144 -22.2783 -21.8776 PRESSURE: 48503500 123.449 404.704 461.046 404.704 291.195 -195.442 461.046 -195.442 -680.716 GPRESSURE: 48503500 248.537 255.864 548.513 346.49 159.086 22.3875 499.555 -192.025 -640.671 PRESSAVG: 48503500 29.4164 1.57256 3.7783 1.57256 -16.8212 -72.7906 3.7783 -72.7906 -13.9698 GPRESSAVG: 48503500 28.4732 2.58131 4.39195 2.3726 -17.6968 -72.3002 4.90726 -72.2292 -14.2936 TIMING: 48503500 CPU: 65682.4, 0.0088895/step Wall: 65682.4, 0.0088895/step, 3.69532 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48503500 1895.8738 10369.6462 6836.6373 78.7149 -67602.9268 -839.6699 0.0000 0.0000 21945.7270 -27315.9975 310.1261 -49261.7245 -27157.6087 310.1707 -88.6908 -77.6826 309611.9718 -0.4582 -1.1724 PRESSURE: 48504000 -244.983 472.588 -101.795 472.588 180.625 -312.708 -101.795 -312.708 659.53 GPRESSURE: 48504000 -111.451 368.402 -203.801 635.328 201.826 -238.133 -13.5432 -225.538 520.748 PRESSAVG: 48504000 11.3481 41.6644 -28.1694 41.6644 -56.5614 0.29551 -28.1694 0.29551 35.5178 GPRESSAVG: 48504000 13.7726 40.3232 -27.5932 40.5837 -56.8051 0.328559 -29.3117 1.12877 35.0092 TIMING: 48504000 CPU: 65686.9, 0.00887829/step Wall: 65686.9, 0.00887829/step, 3.68942 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48504000 1836.0693 10291.7226 6865.0694 83.5572 -67900.4542 -611.7522 0.0000 0.0000 21837.4867 -27598.3013 308.5966 -49435.7880 -27432.0590 309.7522 198.3907 203.7077 309577.1619 -3.2318 -2.6744 PRESSURE: 48504500 -5.06497 -237.514 151.634 -237.514 -15.2008 -149.212 151.634 -149.212 -22.0395 GPRESSURE: 48504500 -11.6346 -208.774 190.859 -220.086 -2.54985 -160.329 -22.9579 -64.5472 4.19 PRESSAVG: 48504500 11.9617 10.6084 -45.0846 10.6084 -54.3162 -40.1211 -45.0846 -40.1211 25.4835 GPRESSAVG: 48504500 11.4383 10.7157 -42.4367 12.2337 -53.965 -41.3011 -44.0347 -39.8735 27.8609 TIMING: 48504500 CPU: 65691.3, 0.00893045/step Wall: 65691.3, 0.00893045/step, 3.70986 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48504500 1878.1693 10235.6096 6771.1004 88.9553 -67550.7279 -736.8958 0.0000 0.0000 22051.6305 -27262.1587 311.6227 -49313.7892 -27093.5170 309.4259 -14.1018 -3.3315 309542.6946 -5.6237 -4.8886 LDB: ============= START OF LOAD BALANCING ============== 65693.3 LDB: ============== END OF LOAD BALANCING =============== 65693.3 LDB: =============== DONE WITH MIGRATION ================ 65693.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65693.6 LDB: Largest compute 280 load 0.041143 is 13.7% of average load 0.300319 LDB: Average compute 0.011391 is 3.8% of average load 0.300319 LDB: TIME 65693.6 LOAD: AVG 0.300319 MAX 0.324291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65693.6 LOAD: AVG 0.300319 MAX 0.324291 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65693.6 LOAD: AVG 0.300319 MAX 0.318101 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65693.6 LDB: =============== DONE WITH MIGRATION ================ 65693.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48505000 WRITING COORDINATES TO RESTART FILE AT STEP 48505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48505000 164.932 80.47 -261.644 80.47 -42.5448 -21.1503 -261.644 -21.1503 432.839 GPRESSURE: 48505000 211.163 -72.2054 -323.319 194.887 101.744 44.5537 -154.2 -192.362 324.46 PRESSAVG: 48505000 -37.5559 14.2297 25.7432 14.2297 -37.8741 -92.6988 25.7432 -92.6988 18.4124 GPRESSAVG: 48505000 -35.7661 16.2189 25.3045 13.0632 -35.423 -91.2068 23.3476 -94.4257 18.6208 TIMING: 48505000 CPU: 65695.8, 0.00888712/step Wall: 65695.8, 0.00888712/step, 3.69062 hours remaining, 3763.257812 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: 48505000 1853.6391 10303.2523 6804.0046 78.5706 -67498.3506 -675.9606 0.0000 0.0000 22038.7001 -27096.1446 311.4400 -49134.8446 -26925.3240 309.7522 185.0756 212.4559 311431.4546 -19.0059 -17.5228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48505000 PRESSURE: 48505500 -262.447 175.547 232.839 175.547 94.2267 -142.814 232.839 -142.814 595.49 GPRESSURE: 48505500 -236.105 236.486 237.762 425.417 155.104 -151.819 194.188 -159.891 525.905 PRESSAVG: 48505500 -24.1051 101.69 27.7997 101.69 7.23177 -35.8489 27.7997 -35.8489 -10.7458 GPRESSAVG: 48505500 -25.6336 100.726 26.6592 103.344 7.60484 -36.8613 27.1174 -35.2664 -10.1144 TIMING: 48505500 CPU: 65700.2, 0.00882358/step Wall: 65700.2, 0.00882358/step, 3.66301 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48505500 1868.5047 10384.6870 6848.7468 75.9624 -67719.8781 -717.3326 0.0000 0.0000 22066.1919 -27193.1180 311.8285 -49259.3099 -27031.4205 311.3096 142.4233 148.3014 310487.8323 -9.2064 -9.3810 PRESSURE: 48506000 25.0166 -40.6373 -30.8673 -40.6373 333.624 165.228 -30.8673 165.228 -65.1528 GPRESSURE: 48506000 0.297549 98.9715 -85.8368 -124.934 411.632 167.76 -25.7156 278.727 -24.5939 PRESSAVG: 48506000 58.969 80.4347 11.3047 80.4347 1.23949 -73.5292 11.3047 -73.5292 28.4886 GPRESSAVG: 48506000 58.7846 80.324 9.71789 79.885 2.55206 -73.6511 9.8841 -73.3725 30.8193 TIMING: 48506000 CPU: 65704.6, 0.00886809/step Wall: 65704.6, 0.00886809/step, 3.68026 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48506000 1846.1784 10359.0436 6800.1262 83.0184 -67839.3308 -646.4563 0.0000 0.0000 21814.4134 -27583.0071 308.2705 -49397.4204 -27411.3041 309.5078 97.8292 129.1118 310942.1513 29.5657 30.7186 LDB: ============= START OF LOAD BALANCING ============== 65707.4 LDB: ============== END OF LOAD BALANCING =============== 65707.4 LDB: =============== DONE WITH MIGRATION ================ 65707.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65707.8 LDB: Largest compute 280 load 0.039849 is 13.3% of average load 0.299813 LDB: Average compute 0.011378 is 3.8% of average load 0.299813 LDB: TIME 65707.8 LOAD: AVG 0.299813 MAX 0.318774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65707.8 LOAD: AVG 0.299813 MAX 0.318774 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65707.8 LOAD: AVG 0.299813 MAX 0.316301 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65707.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65707.8 PRESSURE: 48506500 -142.831 -322.714 -324.931 -322.714 233.31 71.2721 -324.931 71.2721 48.0577 GPRESSURE: 48506500 -183.311 -279.305 -413.679 -266.304 336.324 -22.1337 -607.935 25.8241 -16.6971 PRESSAVG: 48506500 29.5703 69.8124 -4.05867 69.8124 0.717078 89.2256 -4.05867 89.2256 -25.5105 GPRESSAVG: 48506500 28.6833 71.9803 -4.75157 70.7369 -0.895286 89.9461 -3.84299 89.2619 -24.6978 TIMING: 48506500 CPU: 65709, 0.00888469/step Wall: 65709, 0.00888469/step, 3.68591 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48506500 1839.6791 10446.3061 6773.8879 81.4866 -67673.4104 -683.5258 0.0000 0.0000 21874.6851 -27340.8913 309.1222 -49215.5765 -27169.0041 310.1173 46.1790 45.4387 310571.3663 1.5923 1.0301 PRESSURE: 48507000 -611.377 209.501 187.765 209.501 189.758 5.67791 187.765 5.67791 -200.52 GPRESSURE: 48507000 -498.688 182.678 118.266 75.5883 281.106 44.6764 73.3728 -76.9585 -223.828 PRESSAVG: 48507000 9.17085 29.6751 0.200235 29.6751 34.5046 26.0722 0.200235 26.0722 28.0698 GPRESSAVG: 48507000 8.6493 26.6726 0.693537 28.6469 34.3186 27.0034 -0.0172881 28.0713 28.6258 TIMING: 48507000 CPU: 65713.5, 0.0088763/step Wall: 65713.5, 0.0088763/step, 3.6812 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48507000 1871.3781 10407.6081 6863.7952 82.1474 -67939.2331 -463.8877 0.0000 0.0000 21917.0452 -27261.1468 309.7208 -49178.1920 -27090.7941 310.6374 -207.3798 -147.1367 310043.1033 23.9151 23.8646 PRESSURE: 48507500 -308.038 201.328 106.445 201.328 338.467 -46.7328 106.445 -46.7328 -557.654 GPRESSURE: 48507500 -291.878 202.248 177.199 73.501 214.409 78.64 107.261 16.1321 -489.067 PRESSAVG: 48507500 -6.54182 34.741 -18.6578 34.741 52.452 60.8258 -18.6578 60.8258 -14.5399 GPRESSAVG: 48507500 -6.09928 38.9516 -17.2672 34.2385 52.9922 59.9215 -16.349 61.9743 -14.3261 TIMING: 48507500 CPU: 65718, 0.00896643/step Wall: 65718, 0.00896643/step, 3.71733 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48507500 1899.7672 10443.8015 6856.7619 87.3920 -67605.6267 -599.0732 0.0000 0.0000 21823.5615 -27093.4157 308.3998 -48916.9772 -26926.4507 310.6085 -175.7415 -188.8450 311742.5283 10.4568 10.8556 LDB: ============= START OF LOAD BALANCING ============== 65721.7 LDB: ============== END OF LOAD BALANCING =============== 65721.7 LDB: =============== DONE WITH MIGRATION ================ 65721.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65722 LDB: Largest compute 280 load 0.038949 is 13.0% of average load 0.299487 LDB: Average compute 0.011358 is 3.8% of average load 0.299487 LDB: TIME 65722 LOAD: AVG 0.299487 MAX 0.322664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65722 LOAD: AVG 0.299487 MAX 0.322664 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65722 LOAD: AVG 0.299487 MAX 0.317352 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65722 LDB: =============== DONE WITH MIGRATION ================ 65722 Info: useSync: 1 useProxySync: 0 PRESSURE: 48508000 198.901 -83.8279 -394.21 -83.8279 158.26 177.43 -394.21 177.43 -105.06 GPRESSURE: 48508000 217.434 41.0099 -438.787 -29.4016 260.854 310.546 -191.47 309.86 -188.246 PRESSAVG: 48508000 22.3222 23.9838 -4.393 23.9838 -3.30931 56.5408 -4.393 56.5408 -8.33226 GPRESSAVG: 48508000 24.7233 23.9846 -4.34265 23.7522 -4.48453 58.6881 -6.24552 57.1366 -8.58184 TIMING: 48508000 CPU: 65722.4, 0.00893394/step Wall: 65722.4, 0.00893394/step, 3.70262 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48508000 1910.6102 10546.4970 6826.6113 81.5237 -67797.7767 -612.5959 0.0000 0.0000 21931.3871 -27113.7433 309.9235 -49045.1304 -26950.1032 311.7894 84.0337 96.6809 311375.9172 3.5602 3.8856 PRESSURE: 48508500 145.108 332.482 -134.685 332.482 -225.108 -355.767 -134.685 -355.767 -86.5073 GPRESSURE: 48508500 100.399 346.355 -233.155 363.087 -246.053 -392.612 -162.397 -90.051 72.0179 PRESSAVG: 48508500 -10.4741 69.4734 -4.13689 69.4734 -1.92437 73.7883 -4.13689 73.7883 3.63551 GPRESSAVG: 48508500 -11.795 70.4205 -2.28448 71.7469 0.462031 72.4302 -4.85885 74.9723 6.15097 TIMING: 48508500 CPU: 65726.9, 0.00891437/step Wall: 65726.9, 0.00891437/step, 3.69327 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48508500 1872.9209 10575.7816 6800.0905 77.2052 -67844.5429 -557.2254 0.0000 0.0000 22128.0872 -26947.6829 312.7032 -49075.7701 -26787.0998 312.0236 -55.5027 -24.5452 311240.1678 -2.9210 -1.7273 PRESSURE: 48509000 -246.418 26.5598 65.5214 26.5598 17.4753 -34.0779 65.5214 -34.0779 177.395 GPRESSURE: 48509000 -198.888 44.1087 143.23 173.128 -42.2625 7.34822 -36.3401 -0.297775 201.309 PRESSAVG: 48509000 -52.6868 68.8538 -8.30148 68.8538 48.4395 -9.81948 -8.30148 -9.81948 -13.4382 GPRESSAVG: 48509000 -50.4224 67.5853 -7.4357 68.9393 48.1343 -9.41672 -8.53831 -9.4803 -12.7288 TIMING: 48509000 CPU: 65731.3, 0.00887972/step Wall: 65731.3, 0.00887973/step, 3.67769 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48509000 1861.6020 10379.5326 6814.4114 71.3172 -67298.5915 -817.3784 0.0000 0.0000 21928.4594 -27060.6472 309.8821 -48989.1066 -26887.5099 312.7819 -17.1825 -13.2806 310992.1219 -5.8952 -5.0056 LDB: ============= START OF LOAD BALANCING ============== 65735.9 LDB: ============== END OF LOAD BALANCING =============== 65735.9 LDB: =============== DONE WITH MIGRATION ================ 65735.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65736.3 LDB: Largest compute 280 load 0.038843 is 12.9% of average load 0.300073 LDB: Average compute 0.011348 is 3.8% of average load 0.300073 LDB: TIME 65736.3 LOAD: AVG 0.300073 MAX 0.325773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65736.3 LOAD: AVG 0.300073 MAX 0.325773 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65736.3 LOAD: AVG 0.300073 MAX 0.317786 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65736.3 LDB: =============== DONE WITH MIGRATION ================ 65736.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48509500 -5.61581 -84.4698 58.8412 -84.4698 -134.793 17.8472 58.8412 17.8472 703.929 GPRESSURE: 48509500 -130.116 -47.4356 214.182 -72.8417 -61.839 114.369 -31.5376 9.76868 757.977 PRESSAVG: 48509500 -63.5842 9.05218 -93.9295 9.05218 83.8144 3.99168 -93.9295 3.99168 4.40576 GPRESSAVG: 48509500 -64.112 10.3575 -96.4578 6.72409 84.6822 4.02641 -94.5207 5.83447 6.72631 TIMING: 48509500 CPU: 65735.8, 0.00887596/step Wall: 65735.8, 0.00887596/step, 3.67489 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48509500 1895.5999 10510.6660 6848.8226 93.7932 -67604.7816 -816.0048 0.0000 0.0000 21791.2928 -27280.6119 307.9438 -49071.9047 -27106.0461 310.8146 187.8402 188.6739 310369.7675 8.2120 9.0989 WRITING COORDINATES TO DCD FILE AT STEP 48510000 WRITING COORDINATES TO RESTART FILE AT STEP 48510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48510000 -313.465 294.181 114.242 294.181 -851.834 92.1988 114.242 92.1988 185.1 GPRESSURE: 48510000 -316.227 15.317 178.197 211.395 -708.553 67.4631 122.527 200.694 169.66 PRESSAVG: 48510000 -11.3852 4.42745 -20.067 4.42745 27.8319 -14.9219 -20.067 -14.9219 2.12217 GPRESSAVG: 48510000 -10.4645 2.75253 -20.1577 6.80462 28.3993 -15.9345 -19.5678 -15.7788 1.58782 TIMING: 48510000 CPU: 65740.2, 0.00885032/step Wall: 65740.2, 0.00885032/step, 3.66305 hours remaining, 3763.257812 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: 48510000 1941.6154 10368.3807 6799.1626 89.3666 -68046.1103 -447.2103 0.0000 0.0000 21965.2810 -27329.5143 310.4025 -49294.7953 -27144.4055 310.5541 -326.7330 -285.0404 311050.8433 6.1896 6.5075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48510000 PRESSURE: 48510500 -315.245 218.442 -9.85869 218.442 7.79355 36.5221 -9.85869 36.5221 -115.301 GPRESSURE: 48510500 -228.189 139.099 209.863 286.952 -56.205 69.9512 -45.4744 10.6654 -77.7767 PRESSAVG: 48510500 -39.9641 55.9556 -24.229 55.9556 34.4623 -13.219 -24.229 -13.219 -14.0455 GPRESSAVG: 48510500 -38.1479 57.6266 -23.0757 55.4188 35.6081 -12.192 -26.0879 -14.341 -14.1008 TIMING: 48510500 CPU: 65744.7, 0.00892423/step Wall: 65744.7, 0.00892423/step, 3.6924 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48510500 1913.5050 10460.0838 6841.2037 86.1003 -67760.2300 -706.3088 0.0000 0.0000 21942.0196 -27223.6264 310.0738 -49165.6460 -27049.4185 311.1355 -140.9175 -120.7235 310623.1931 -6.5158 -5.5469 LDB: ============= START OF LOAD BALANCING ============== 65750.1 LDB: ============== END OF LOAD BALANCING =============== 65750.1 LDB: =============== DONE WITH MIGRATION ================ 65750.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65750.5 LDB: Largest compute 84 load 0.039315 is 13.2% of average load 0.298971 LDB: Average compute 0.011322 is 3.8% of average load 0.298971 LDB: TIME 65750.5 LOAD: AVG 0.298971 MAX 0.317559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65750.5 LOAD: AVG 0.298971 MAX 0.317559 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65750.5 LOAD: AVG 0.298971 MAX 0.316734 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65750.5 LDB: =============== DONE WITH MIGRATION ================ 65750.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48511000 174.811 -25.3354 140.134 -25.3354 -239.42 616.917 140.134 616.917 440.311 GPRESSURE: 48511000 178.662 -61.7575 27.3863 101.023 -47.5951 572.094 153.955 641.667 231.858 PRESSAVG: 48511000 -26.5684 77.1161 2.5468 77.1161 62.7171 34.7254 2.5468 34.7254 29.1731 GPRESSAVG: 48511000 -27.6556 77.5985 3.38424 77.7288 62.6352 33.2512 3.11554 34.9348 27.6537 TIMING: 48511000 CPU: 65749.1, 0.00886382/step Wall: 65749.1, 0.00886383/step, 3.66618 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48511000 1874.1201 10427.5924 6878.5750 82.2305 -67990.3502 -532.8099 0.0000 0.0000 21934.6933 -27325.9486 309.9702 -49260.6419 -27153.1457 310.0454 125.2342 120.9750 311169.1795 21.7739 20.8778 PRESSURE: 48511500 -86.6516 170.745 -134.75 170.745 -158.204 -384.909 -134.75 -384.909 222.945 GPRESSURE: 48511500 -73.0591 58.3126 -175.53 270.888 -136.458 -425.605 -274.499 -264.422 218.461 PRESSAVG: 48511500 -40.4734 20.0708 45.4579 20.0708 -10.7404 -16.8707 45.4579 -16.8707 -32.9943 GPRESSAVG: 48511500 -40.7573 17.7451 46.1195 21.1926 -10.5991 -20.2037 47.4149 -15.8838 -32.0249 TIMING: 48511500 CPU: 65753.5, 0.00882488/step Wall: 65753.5, 0.00882488/step, 3.64884 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48511500 1911.4586 10263.4069 6877.4373 89.5784 -67702.0117 -599.8799 0.0000 0.0000 21827.1963 -27332.8142 308.4511 -49160.0104 -27165.8265 309.8888 -7.3037 2.9815 310592.2642 -28.0694 -27.7938 PRESSURE: 48512000 -421.474 242.652 -16.7516 242.652 435.488 -85.4498 -16.7516 -85.4498 201.186 GPRESSURE: 48512000 -417.275 367.415 36.6749 277.246 449.257 -43.7465 12.8605 -262.675 230.758 PRESSAVG: 48512000 22.6224 84.6514 67.5558 84.6514 12.2615 -39.0597 67.5558 -39.0597 15.0763 GPRESSAVG: 48512000 20.2566 85.8133 67.0311 85.2109 12.154 -39.2214 67.6647 -40.5897 15.7098 TIMING: 48512000 CPU: 65757.9, 0.00884207/step Wall: 65757.9, 0.00884207/step, 3.65472 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48512000 1825.2719 10236.8677 6861.6905 79.1818 -67833.5467 -491.6687 0.0000 0.0000 22013.3940 -27308.8095 311.0824 -49322.2035 -27139.0923 310.5224 71.7333 87.5798 309591.4318 16.6534 16.0401 PRESSURE: 48512500 -86.5839 28.1947 9.57073 28.1947 158.353 -23.7777 9.57073 -23.7777 303.542 GPRESSURE: 48512500 -0.0293904 119.712 -119.843 117.016 209.153 15.9497 -179.675 183.367 184.229 PRESSAVG: 48512500 -8.09819 -4.5652 -2.03614 -4.5652 35.1255 59.6259 -2.03614 59.6259 2.28909 GPRESSAVG: 48512500 -7.90218 -4.85091 -1.70591 -4.53522 36.9668 60.563 -4.31825 60.664 3.51528 TIMING: 48512500 CPU: 65762.4, 0.00891466/step Wall: 65762.4, 0.00891466/step, 3.68349 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48512500 1887.9535 10290.3195 6803.5562 79.3465 -67848.7403 -531.0076 0.0000 0.0000 21967.0949 -27351.4772 310.4281 -49318.5722 -27181.1914 310.1142 125.1039 131.1175 310403.2634 9.7721 10.8600 LDB: ============= START OF LOAD BALANCING ============== 65764.3 LDB: ============== END OF LOAD BALANCING =============== 65764.3 LDB: =============== DONE WITH MIGRATION ================ 65764.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65764.7 LDB: Largest compute 280 load 0.041791 is 13.9% of average load 0.300191 LDB: Average compute 0.011358 is 3.8% of average load 0.300191 LDB: TIME 65764.7 LOAD: AVG 0.300191 MAX 0.327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65764.7 LOAD: AVG 0.300191 MAX 0.327 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65764.7 LOAD: AVG 0.300191 MAX 0.318169 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65764.7 LDB: =============== DONE WITH MIGRATION ================ 65764.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48513000 59.6615 -319.609 -111.855 -319.609 -438.488 -33.4309 -111.855 -33.4309 -63.2245 GPRESSURE: 48513000 212.712 -357.575 -136.452 -275.981 -402.668 -84.4679 -154.839 -208.294 -234.071 PRESSAVG: 48513000 40.8841 21.332 25.5775 21.332 39.4553 73.3962 25.5775 73.3962 21.1886 GPRESSAVG: 48513000 40.3159 21.5627 27.2353 21.4058 39.0518 74.3983 26.5902 71.6588 20.1806 TIMING: 48513000 CPU: 65766.8, 0.00887687/step Wall: 65766.8, 0.00887687/step, 3.66664 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48513000 1891.3690 10458.2877 6873.2114 89.1900 -67866.7566 -558.4348 0.0000 0.0000 21742.4811 -27370.6521 307.2540 -49113.1333 -27194.2483 310.6529 -147.3503 -141.3422 310007.5150 33.8427 33.1828 PRESSURE: 48513500 63.467 -245.02 -229.453 -245.02 -156.365 -114.65 -229.453 -114.65 -598.379 GPRESSURE: 48513500 106.079 -328.089 -303.595 -172.294 -177.532 -46.1445 -227.632 139.564 -539.419 PRESSAVG: 48513500 -43.1372 -8.59533 -51.3726 -8.59533 -47.5945 -12.9804 -51.3726 -12.9804 2.93809 GPRESSAVG: 48513500 -39.9553 -6.34988 -52.722 -8.97311 -48.2874 -10.159 -50.5431 -13.3425 1.69751 TIMING: 48513500 CPU: 65771.2, 0.00880234/step Wall: 65771.2, 0.00880234/step, 3.63463 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48513500 1949.8730 10209.0918 6801.6065 76.5173 -67383.5438 -754.4113 0.0000 0.0000 21912.0181 -27188.8485 309.6498 -49100.8666 -27018.7908 308.8463 -230.4255 -203.6241 310828.7192 -29.2645 -28.8484 PRESSURE: 48514000 848.478 105.424 304.213 105.424 200.19 210.023 304.213 210.023 605.111 GPRESSURE: 48514000 715.85 96.2502 455.154 219.994 449.876 163.831 144.395 262.943 534.927 PRESSAVG: 48514000 -29.81 8.43848 -24.1308 8.43848 34.1601 0.397451 -24.1308 0.397451 7.85254 GPRESSAVG: 48514000 -29.7105 9.31116 -21.7925 8.10234 33.9668 -2.74435 -24.3377 1.3221 8.86999 TIMING: 48514000 CPU: 65775.7, 0.00886746/step Wall: 65775.7, 0.00886746/step, 3.66029 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48514000 1808.4673 10305.4738 6844.1821 87.9792 -67651.7337 -464.1279 0.0000 0.0000 21999.0657 -27070.6935 310.8799 -49069.7592 -26897.0163 312.1230 551.2597 566.8845 310873.9225 4.0675 4.3754 LDB: ============= START OF LOAD BALANCING ============== 65778.5 LDB: ============== END OF LOAD BALANCING =============== 65778.5 LDB: =============== DONE WITH MIGRATION ================ 65778.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65778.8 LDB: Largest compute 280 load 0.040481 is 13.5% of average load 0.300487 LDB: Average compute 0.011354 is 3.8% of average load 0.300487 LDB: TIME 65778.8 LOAD: AVG 0.300487 MAX 0.327285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65778.8 LOAD: AVG 0.300487 MAX 0.327285 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65778.8 LOAD: AVG 0.300487 MAX 0.317981 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65778.8 LDB: =============== DONE WITH MIGRATION ================ 65778.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48514500 -310.873 -122.665 95.4621 -122.665 88.0252 29.7405 95.4621 29.7405 -34.1617 GPRESSURE: 48514500 -337.849 -289.598 -18.8863 -69.4193 188.791 15.5042 294.196 -134.141 -49.341 PRESSAVG: 48514500 -62.3657 -57.8242 -59.6062 -57.8242 57.5334 -27.1058 -59.6062 -27.1058 -9.73087 GPRESSAVG: 48514500 -62.9999 -59.8249 -61.3828 -56.5226 59.2364 -27.2622 -60.0274 -25.7116 -9.24437 TIMING: 48514500 CPU: 65780.1, 0.00882231/step Wall: 65780.1, 0.00882231/step, 3.64043 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48514500 1890.8556 10382.5364 6832.8926 73.6220 -67712.9790 -686.4329 0.0000 0.0000 22029.9003 -27189.6050 311.3156 -49219.5053 -27013.6393 311.1487 -85.6699 -66.1329 312575.1498 -4.8544 -4.3360 WRITING COORDINATES TO DCD FILE AT STEP 48515000 WRITING COORDINATES TO RESTART FILE AT STEP 48515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48515000 -136.8 328.097 -84.6444 328.097 24.6727 -123.62 -84.6444 -123.62 -98.1901 GPRESSURE: 48515000 -128.057 334.345 -15.9629 146.14 18.7123 -27.272 108.455 -197.017 -67.3581 PRESSAVG: 48515000 -36.0779 37.224 13.4624 37.224 30.6039 -16.1628 13.4624 -16.1628 18.1676 GPRESSAVG: 48515000 -37.1422 38.3916 12.8586 34.7346 28.5483 -17.5145 13.7872 -14.3455 17.2975 TIMING: 48515000 CPU: 65784.5, 0.00881563/step Wall: 65784.5, 0.00881563/step, 3.63645 hours remaining, 3763.257812 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: 48515000 1869.5394 10407.1431 6826.5332 97.0755 -67448.6329 -856.6519 0.0000 0.0000 22107.5029 -26997.4906 312.4123 -49104.9935 -26823.6563 311.1211 -70.1058 -58.9008 310974.5810 4.2312 2.9012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48515000 PRESSURE: 48515500 318.243 34.6257 201.513 34.6257 -210.169 -160.568 201.513 -160.568 -680.063 GPRESSURE: 48515500 254.263 57.6572 239.543 74.7246 -159.933 -91.1679 188.364 -26.7604 -639.648 PRESSAVG: 48515500 32.1768 54.0704 -14.0975 54.0704 -17.8425 -31.4307 -14.0975 -31.4307 27.116 GPRESSAVG: 48515500 31.3876 55.2438 -14.3062 54.1744 -20.7058 -31.0937 -16.5024 -30.203 28.5316 TIMING: 48515500 CPU: 65788.9, 0.00879976/step Wall: 65788.9, 0.00879976/step, 3.62868 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48515500 1866.2295 10388.4727 6789.0484 80.6559 -67334.9565 -850.6338 0.0000 0.0000 22037.0903 -27024.0935 311.4173 -49061.1838 -26862.1319 311.4018 -190.6627 -181.7729 310535.9888 13.8168 13.0711 LDB: ============= START OF LOAD BALANCING ============== 65792.6 LDB: ============== END OF LOAD BALANCING =============== 65792.6 LDB: =============== DONE WITH MIGRATION ================ 65792.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65792.9 LDB: Largest compute 280 load 0.039278 is 13.1% of average load 0.300535 LDB: Average compute 0.011388 is 3.8% of average load 0.300535 LDB: TIME 65792.9 LOAD: AVG 0.300535 MAX 0.323811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65792.9 LOAD: AVG 0.300535 MAX 0.323811 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65792.9 LOAD: AVG 0.300535 MAX 0.318239 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65792.9 LDB: =============== DONE WITH MIGRATION ================ 65792.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48516000 -368.516 138.805 -198.947 138.805 -456.09 -237.013 -198.947 -237.013 -326.104 GPRESSURE: 48516000 -469.316 121.611 -94.5966 146.752 -163.586 38.0095 -109.831 -294.241 -514.338 PRESSAVG: 48516000 15.7092 -5.37346 22.9634 -5.37346 -97.0817 9.59027 22.9634 9.59027 9.51952 GPRESSAVG: 48516000 16.4453 -5.71062 21.3204 -4.82146 -98.2611 10.9674 20.8385 8.03004 9.90172 TIMING: 48516000 CPU: 65793.3, 0.00880355/step Wall: 65793.3, 0.00880355/step, 3.62902 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48516000 1932.2759 10315.9172 6857.9989 86.2585 -67769.8359 -548.0300 0.0000 0.0000 22015.8951 -27109.5203 311.1177 -49125.4154 -26933.4233 311.6892 -383.5698 -382.4132 310398.5702 -23.9510 -23.9714 PRESSURE: 48516500 21.6359 126.619 -219.456 126.619 68.223 -74.8562 -219.456 -74.8562 485.617 GPRESSURE: 48516500 28.6396 250.144 -137.599 54.874 78.9229 -145.563 -418.628 -173.066 516.988 PRESSAVG: 48516500 14.8058 -22.9091 -64.4705 -22.9091 -71.3931 12.1064 -64.4705 12.1064 37.9977 GPRESSAVG: 48516500 14.7293 -23.0061 -63.3515 -23.3782 -70.6505 11.5534 -64.542 11.8636 37.762 TIMING: 48516500 CPU: 65797.7, 0.00880635/step Wall: 65797.7, 0.00880635/step, 3.62895 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48516500 1849.3640 10365.0014 6821.0500 70.3460 -68067.4515 -474.5396 0.0000 0.0000 21847.3867 -27588.8429 308.7365 -49436.2296 -27411.2681 309.7436 191.8252 208.1835 309948.9435 -6.1965 -6.0531 PRESSURE: 48517000 44.1068 105.245 -295.274 105.245 220.245 -252.311 -295.274 -252.311 -8.36405 GPRESSURE: 48517000 172.648 6.06426 -307.333 110.875 -1.47315 -140.04 -442.736 -460.253 135.255 PRESSAVG: 48517000 24.7014 -47.9387 7.97416 -47.9387 29.3669 39.579 7.97416 39.579 12.3833 GPRESSAVG: 48517000 24.3168 -48.9577 7.91278 -47.1533 28.3837 39.7663 7.44242 38.3585 11.7804 TIMING: 48517000 CPU: 65802.1, 0.00881569/step Wall: 65802.1, 0.00881569/step, 3.63158 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48517000 1858.1024 10410.8668 6802.8412 81.7021 -67954.3955 -633.8727 0.0000 0.0000 21939.7659 -27494.9899 310.0419 -49434.7558 -27322.1172 309.3734 85.3291 102.1434 309743.0161 22.1505 21.4936 LDB: ============= START OF LOAD BALANCING ============== 65806.7 LDB: ============== END OF LOAD BALANCING =============== 65806.7 LDB: =============== DONE WITH MIGRATION ================ 65806.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65807 LDB: Largest compute 78 load 0.040441 is 13.4% of average load 0.301210 LDB: Average compute 0.011382 is 3.8% of average load 0.301210 LDB: TIME 65807 LOAD: AVG 0.30121 MAX 0.321142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65807 LOAD: AVG 0.30121 MAX 0.321142 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65807 LOAD: AVG 0.30121 MAX 0.318756 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65807 LDB: =============== DONE WITH MIGRATION ================ 65807 Info: useSync: 1 useProxySync: 0 PRESSURE: 48517500 318.944 -221.204 -5.15577 -221.204 606.39 -387.316 -5.15577 -387.316 -133.69 GPRESSURE: 48517500 225.85 -194.438 26.9737 -162.789 701.428 -338.216 -119.284 -198.933 -94.7065 PRESSAVG: 48517500 -3.64707 0.953806 55.0243 0.953806 -41.9305 -0.943036 55.0243 -0.943036 24.8832 GPRESSAVG: 48517500 -3.65411 1.14232 55.2001 1.4337 -40.711 -1.80415 55.0996 0.655188 25.9032 TIMING: 48517500 CPU: 65806.5, 0.00882541/step Wall: 65806.5, 0.00882541/step, 3.63435 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48517500 1844.3917 10418.3319 6789.1053 86.1436 -68133.2885 -395.6792 0.0000 0.0000 21703.8878 -27687.1073 306.7086 -49390.9951 -27511.0489 309.2341 263.8813 277.5237 310874.3674 -6.8981 -6.1540 PRESSURE: 48518000 -32.3923 -108.358 53.1494 -108.358 177.599 486.745 53.1494 486.745 -261.852 GPRESSURE: 48518000 -79.3111 -39.9935 87.4326 -62.1688 126.313 649.73 -223.377 406.669 -103.758 PRESSAVG: 48518000 -15.0566 0.804973 56.8412 0.804973 3.81284 -56.0084 56.8412 -56.0084 -20.649 GPRESSAVG: 48518000 -13.0069 1.47163 55.8308 0.425559 3.1402 -56.9744 57.0676 -56.3013 -19.7807 TIMING: 48518000 CPU: 65810.9, 0.00879569/step Wall: 65810.9, 0.00879569/step, 3.62089 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48518000 1878.4708 10334.4074 6790.2975 77.3104 -68077.3584 -541.2942 0.0000 0.0000 22009.3967 -27528.7698 311.0259 -49538.1665 -27352.4985 308.9833 -38.8817 -18.9188 310534.1394 -10.6309 -9.8824 PRESSURE: 48518500 -62.7182 -29.7613 -156.635 -29.7613 -98.894 103.713 -156.635 103.713 -580.671 GPRESSURE: 48518500 52.7479 -70.4817 -48.5644 -80.891 -140.907 310.335 -241.932 232.882 -647.574 PRESSAVG: 48518500 44.9927 1.54886 -37.1992 1.54886 17.4428 -12.7179 -37.1992 -12.7179 24.3061 GPRESSAVG: 48518500 43.2366 3.4353 -35.8121 0.732336 17.4918 -11.3126 -35.3 -12.5988 23.5694 TIMING: 48518500 CPU: 65815.3, 0.00885461/step Wall: 65815.3, 0.00885461/step, 3.64392 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48518500 1870.1856 10442.4175 6736.8353 95.4644 -67702.6044 -854.7050 0.0000 0.0000 22021.2135 -27391.1930 311.1929 -49412.4066 -27218.2848 309.7036 -247.4278 -245.2443 309872.1570 28.9139 28.0993 LDB: ============= START OF LOAD BALANCING ============== 65820.8 LDB: ============== END OF LOAD BALANCING =============== 65820.8 LDB: =============== DONE WITH MIGRATION ================ 65820.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65821.2 LDB: Largest compute 108 load 0.041162 is 13.7% of average load 0.300670 LDB: Average compute 0.011408 is 3.8% of average load 0.300670 LDB: TIME 65821.2 LOAD: AVG 0.30067 MAX 0.328044 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65821.2 LOAD: AVG 0.30067 MAX 0.328044 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65821.2 LOAD: AVG 0.30067 MAX 0.318547 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65821.2 LDB: =============== DONE WITH MIGRATION ================ 65821.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48519000 -320.866 -159.93 214.98 -159.93 -386.607 -282.609 214.98 -282.609 -133.453 GPRESSURE: 48519000 -93.7258 -281.718 292.16 -179.887 -549.038 -264.216 223.263 -122.296 -173.548 PRESSAVG: 48519000 -31.281 -10.7297 34.2242 -10.7297 37.7389 -29.4447 34.2242 -29.4447 -8.35883 GPRESSAVG: 48519000 -32.2044 -11.1322 32.2955 -10.6303 36.3142 -28.7044 35.7458 -28.848 -6.43384 TIMING: 48519000 CPU: 65819.8, 0.00886109/step Wall: 65819.8, 0.00886109/step, 3.64535 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48519000 1870.9760 10455.2775 6774.3332 66.8824 -67695.3577 -882.1746 0.0000 0.0000 22006.0691 -27403.9942 310.9789 -49410.0633 -27231.2125 310.1218 -280.3088 -272.1036 309559.1799 -0.6336 -0.7747 PRESSURE: 48519500 -113.441 318.446 61.8616 318.446 222.886 -208.012 61.8616 -208.012 144.586 GPRESSURE: 48519500 -91.1671 345.084 171.563 141.281 173.575 -88.5765 172.901 -344.491 186.14 PRESSAVG: 48519500 -18.3739 -13.748 10.852 -13.748 6.69652 8.3742 10.852 8.3742 -7.08837 GPRESSAVG: 48519500 -18.0513 -13.2038 11.5354 -12.5471 6.87141 9.05277 10.4193 7.58725 -8.44095 TIMING: 48519500 CPU: 65824.2, 0.00880915/step Wall: 65824.2, 0.00880915/step, 3.62276 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48519500 1892.9986 10323.3325 6790.7008 78.4300 -68153.0708 -643.6953 0.0000 0.0000 22011.5003 -27699.8039 311.0556 -49711.3042 -27528.3430 310.6621 84.6771 89.5158 309260.7931 -6.2552 -6.5403 WRITING COORDINATES TO DCD FILE AT STEP 48520000 WRITING COORDINATES TO RESTART FILE AT STEP 48520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48520000 -96.8622 216.237 385.753 216.237 480.643 333.813 385.753 333.813 290.291 GPRESSURE: 48520000 -35.4648 71.5434 517.555 -9.41477 426 285.666 291.954 11.7068 355.118 PRESSAVG: 48520000 -47.075 3.45722 7.12273 3.45722 -0.999257 -32.5387 7.12273 -32.5387 -19.5071 GPRESSAVG: 48520000 -46.517 4.34667 7.43236 3.57897 -1.53385 -34.8033 6.51197 -30.5786 -21.441 TIMING: 48520000 CPU: 65828.7, 0.00906855/step Wall: 65828.7, 0.00906855/step, 3.72818 hours remaining, 3763.257812 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: 48520000 1881.5549 10334.6068 6809.5078 88.9536 -68021.7888 -610.2507 0.0000 0.0000 21916.5781 -27600.8383 309.7142 -49517.4164 -27436.6403 309.8624 224.6906 248.5511 309351.9911 -22.5271 -23.1640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48520000 PRESSURE: 48520500 -193.246 -199.839 -54.6842 -199.839 -359.44 -170.813 -54.6842 -170.813 -59.1506 GPRESSURE: 48520500 -83.4369 -112.963 89.3384 -127.21 -337.496 -164.238 -0.51493 -12.5002 -120.095 PRESSAVG: 48520500 -15.6195 32.6571 -12.8505 32.6571 17.2276 -28.3915 -12.8505 -28.3915 46.785 GPRESSAVG: 48520500 -16.9996 32.8452 -11.7825 32.1709 15.8745 -27.3104 -14.4291 -27.7168 46.089 TIMING: 48520500 CPU: 65833.1, 0.00885279/step Wall: 65833.1, 0.00885279/step, 3.63825 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48520500 1891.8815 10389.0006 6753.9341 88.9050 -67903.7253 -725.1743 0.0000 0.0000 21710.5962 -27794.5822 306.8034 -49505.1784 -27626.0779 308.9248 -203.9455 -180.3427 309549.2890 16.1310 14.9880 LDB: ============= START OF LOAD BALANCING ============== 65835.1 LDB: ============== END OF LOAD BALANCING =============== 65835.1 LDB: =============== DONE WITH MIGRATION ================ 65835.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65835.4 LDB: Largest compute 280 load 0.043474 is 14.5% of average load 0.300333 LDB: Average compute 0.011407 is 3.8% of average load 0.300333 LDB: TIME 65835.4 LOAD: AVG 0.300333 MAX 0.326566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65835.4 LOAD: AVG 0.300333 MAX 0.326566 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65835.4 LOAD: AVG 0.300333 MAX 0.316417 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65835.4 LDB: =============== DONE WITH MIGRATION ================ 65835.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48521000 86.2378 -236.486 460.59 -236.486 35.4676 7.95164 460.59 7.95164 -293.368 GPRESSURE: 48521000 158.023 -301.748 418.06 -164.444 -130.002 -63.5729 501.248 -119.952 -161.596 PRESSAVG: 48521000 28.5043 9.88425 24.0276 9.88425 29.9471 -42.8202 24.0276 -42.8202 38.5425 GPRESSAVG: 48521000 27.2128 12.1413 23.0185 10.4086 30.8051 -43.8265 24.345 -43.1328 38.6656 TIMING: 48521000 CPU: 65837.5, 0.0088211/step Wall: 65837.5, 0.0088211/step, 3.624 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48521000 1844.4781 10341.5435 6773.9140 90.5332 -67938.1800 -524.7886 0.0000 0.0000 21902.7113 -27509.7885 309.5183 -49412.4997 -27345.0487 308.6842 -57.2208 -44.5249 310170.0696 32.3313 32.2278 PRESSURE: 48521500 -688.669 190.325 -531.633 190.325 -910.267 -97.0733 -531.633 -97.0733 -121.725 GPRESSURE: 48521500 -821.838 -51.1881 -588.603 -46.9393 -756.856 61.4693 -578.763 -110.877 -129.319 PRESSAVG: 48521500 -24.6329 -24.2442 -74.2327 -24.2442 -10.7445 -5.31722 -74.2327 -5.31722 31.9536 GPRESSAVG: 48521500 -24.3082 -25.2777 -74.6634 -25.8651 -11.9517 -4.08963 -74.0028 -2.74494 31.729 TIMING: 48521500 CPU: 65841.9, 0.00880999/step Wall: 65841.9, 0.00880999/step, 3.61822 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48521500 1856.3546 10362.8934 6808.7312 82.9580 -67649.8677 -838.1511 0.0000 0.0000 22074.7775 -27302.3041 311.9498 -49377.0816 -27123.5916 310.1602 -573.5537 -569.3377 311178.8811 -1.1412 -1.5103 PRESSURE: 48522000 -332.092 -304.009 -340.022 -304.009 16.9878 550.265 -340.022 550.265 -360.876 GPRESSURE: 48522000 -149.671 -156.873 -324.929 -230.463 -101.168 573.759 -188.728 453.077 -392.847 PRESSAVG: 48522000 -55.8939 11.2221 -30.6708 11.2221 35.4379 6.94485 -30.6708 6.94485 10.3894 GPRESSAVG: 48522000 -53.5765 10.8697 -30.8255 11.439 34.1165 7.09839 -28.4654 7.7168 10.1064 TIMING: 48522000 CPU: 65846.4, 0.00883063/step Wall: 65846.4, 0.00883063/step, 3.62547 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48522000 1842.4571 10278.9582 6824.7991 101.8815 -67520.8730 -759.7642 0.0000 0.0000 21886.5531 -27345.9882 309.2899 -49232.5413 -27179.5502 309.9077 -225.3270 -214.5618 311643.9388 -3.3555 -3.1178 LDB: ============= START OF LOAD BALANCING ============== 65849.2 LDB: ============== END OF LOAD BALANCING =============== 65849.2 LDB: =============== DONE WITH MIGRATION ================ 65849.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65849.5 LDB: Largest compute 280 load 0.042315 is 14.0% of average load 0.301438 LDB: Average compute 0.011418 is 3.8% of average load 0.301438 LDB: TIME 65849.5 LOAD: AVG 0.301438 MAX 0.329846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65849.5 LOAD: AVG 0.301438 MAX 0.329846 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65849.5 LOAD: AVG 0.301438 MAX 0.317192 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65849.5 LDB: =============== DONE WITH MIGRATION ================ 65849.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48522500 -47.5293 318.192 -129.966 318.192 308.047 -229.535 -129.966 -229.535 -310.803 GPRESSURE: 48522500 -95.3506 247.324 -186.321 83.4184 266.82 -267.035 -61.6553 -189.292 -159.541 PRESSAVG: 48522500 -67.0897 -26.4115 -34.031 -26.4115 19.836 27.5232 -34.031 27.5232 17.0056 GPRESSAVG: 48522500 -68.5763 -27.206 -33.6429 -27.9297 21.8136 24.9639 -34.9884 27.9729 17.9715 TIMING: 48522500 CPU: 65850.8, 0.00881412/step Wall: 65850.8, 0.00881412/step, 3.61746 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48522500 1853.2709 10326.5041 6850.6695 72.4305 -67524.2140 -878.3589 0.0000 0.0000 21841.5774 -27458.1204 308.6544 -49299.6979 -27293.2435 308.8827 -16.7618 3.9762 310623.1263 -10.0827 -9.5971 PRESSURE: 48523000 15.7245 -32.7457 412.307 -32.7457 0.639733 156.342 412.307 156.342 -161.3 GPRESSURE: 48523000 -3.33177 -98.7813 360.55 -148.719 53.884 18.2953 366.851 36.2518 -228.997 PRESSAVG: 48523000 -78.0831 16.9127 -29.7711 16.9127 58.8941 7.94188 -29.7711 7.94188 30.4624 GPRESSAVG: 48523000 -76.5524 16.5203 -29.5373 18.6549 57.2285 8.45604 -29.5377 9.38083 30.8063 TIMING: 48523000 CPU: 65855.2, 0.00879519/step Wall: 65855.2, 0.00879519/step, 3.60847 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48523000 1869.9944 10458.2656 6876.6366 81.7966 -67448.1465 -874.7686 0.0000 0.0000 21834.2888 -27201.9331 308.5514 -49036.2220 -27037.2963 310.4830 -48.3120 -59.4817 310049.4441 3.7578 3.8275 PRESSURE: 48523500 449.629 243.358 56.1377 243.358 85.7369 -131.36 56.1377 -131.36 278.994 GPRESSURE: 48523500 362.034 215.047 -210.667 174.33 125.734 -123.798 -9.66504 -143.573 347.065 PRESSAVG: 48523500 -25.4162 -0.353809 -27.3713 -0.353809 13.5133 -21.3938 -27.3713 -21.3938 10.107 GPRESSAVG: 48523500 -26.2334 1.67821 -26.6977 -0.43419 12.8001 -19.9091 -25.0106 -19.9286 9.99966 TIMING: 48523500 CPU: 65859.6, 0.00881379/step Wall: 65859.6, 0.00881379/step, 3.61488 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48523500 1854.1564 10177.7919 6853.8565 79.3956 -67826.9041 -624.3907 0.0000 0.0000 21939.8343 -27546.2601 310.0429 -49486.0944 -27374.3704 309.5737 271.4531 278.2774 310844.8943 -0.5986 -1.1445 LDB: ============= START OF LOAD BALANCING ============== 65863.2 LDB: ============== END OF LOAD BALANCING =============== 65863.2 LDB: =============== DONE WITH MIGRATION ================ 65863.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65863.6 LDB: Largest compute 280 load 0.039418 is 13.0% of average load 0.302058 LDB: Average compute 0.011404 is 3.8% of average load 0.302058 LDB: TIME 65863.6 LOAD: AVG 0.302058 MAX 0.340271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65863.6 LOAD: AVG 0.302058 MAX 0.340271 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65863.6 LOAD: AVG 0.302058 MAX 0.320024 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65863.6 LDB: =============== DONE WITH MIGRATION ================ 65863.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48524000 222.663 157.548 -344.978 157.548 317.108 -10.2242 -344.978 -10.2242 128.473 GPRESSURE: 48524000 255.021 174.645 -290.82 -126.352 380.858 30.5358 -400.628 -160.224 -23.8131 PRESSAVG: 48524000 -22.6584 -12.6296 -35.3012 -12.6296 -15.5762 -52.7758 -35.3012 -52.7758 20.1035 GPRESSAVG: 48524000 -23.7015 -14.2949 -35.8623 -11.6861 -14.6528 -52.5754 -36.7485 -54.3131 22.8544 TIMING: 48524000 CPU: 65864, 0.00879791/step Wall: 65864, 0.00879791/step, 3.60714 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48524000 1871.9709 10250.5932 6852.3936 70.2614 -67713.4150 -688.9632 0.0000 0.0000 22165.4921 -27191.6670 313.2318 -49357.1591 -27009.9207 310.0385 222.7483 204.0219 312002.5093 -6.0437 -5.1666 PRESSURE: 48524500 -244.421 -74.9653 175.893 -74.9653 -20.9514 61.6019 175.893 61.6019 -580.126 GPRESSURE: 48524500 -241.218 -33.2331 92.5707 -29.8813 -77.9166 144.472 153.442 85.5543 -462.637 PRESSAVG: 48524500 -10.6221 4.96438 -36.8317 4.96438 26.2731 21.5726 -36.8317 21.5726 -20.9344 GPRESSAVG: 48524500 -10.5371 3.84271 -37.7818 4.95867 27.2241 23.8706 -37.2012 22.4517 -20.9563 TIMING: 48524500 CPU: 65868.3, 0.00876801/step Wall: 65868.3, 0.00876801/step, 3.59367 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48524500 1813.5264 10337.5142 6859.0036 82.6288 -67481.8961 -747.8085 0.0000 0.0000 21942.4082 -27194.6234 310.0792 -49137.0316 -27030.0884 310.7133 -281.8326 -260.5903 311456.5429 -1.7611 -1.4231 WRITING COORDINATES TO DCD FILE AT STEP 48525000 WRITING COORDINATES TO RESTART FILE AT STEP 48525000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48525000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48525000 -273.298 35.3775 18.4002 35.3775 270.936 -464.384 18.4002 -464.384 173.653 GPRESSURE: 48525000 -133.72 -94.2374 75.2975 50.6242 278.835 -495.606 4.51297 -464.888 70.9515 PRESSAVG: 48525000 -15.0126 -8.61714 86.875 -8.61714 25.2036 -54.0644 86.875 -54.0644 27.734 GPRESSAVG: 48525000 -13.6063 -8.37893 88.5954 -7.71563 24.3717 -53.7524 87.4409 -53.3914 27.363 TIMING: 48525000 CPU: 65872.7, 0.00877229/step Wall: 65872.7, 0.00877229/step, 3.5942 hours remaining, 3763.257812 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: 48525000 1889.4062 10363.4786 6812.3328 76.9938 -67680.1915 -665.4157 0.0000 0.0000 22128.1308 -27075.2650 312.7038 -49203.3959 -26904.6099 310.6190 57.0969 72.0219 310640.7096 12.6417 12.7095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48525000 LDB: ============= START OF LOAD BALANCING ============== 65877.3 LDB: ============== END OF LOAD BALANCING =============== 65877.3 LDB: =============== DONE WITH MIGRATION ================ 65877.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65877.7 LDB: Largest compute 280 load 0.040306 is 13.5% of average load 0.299399 LDB: Average compute 0.011342 is 3.8% of average load 0.299399 LDB: TIME 65877.7 LOAD: AVG 0.299399 MAX 0.319823 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65877.7 LOAD: AVG 0.299399 MAX 0.319823 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65877.7 LOAD: AVG 0.299399 MAX 0.316224 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65877.7 LDB: =============== DONE WITH MIGRATION ================ 65877.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48525500 -377.833 -71.5366 127.686 -71.5366 197.179 258.338 127.686 258.338 150.045 GPRESSURE: 48525500 -227.788 -120.816 246.949 -51.7691 80.2735 152.634 91.4839 165.736 189.756 PRESSAVG: 48525500 0.973661 21.6699 -15.1196 21.6699 42.4721 -7.66311 -15.1196 -7.66311 36.1928 GPRESSAVG: 48525500 4.0195 21.1465 -13.7529 22.8825 43.221 -8.48554 -14.3754 -8.09276 36.6686 TIMING: 48525500 CPU: 65877.2, 0.00886058/step Wall: 65877.2, 0.00886058/step, 3.62915 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48525500 1849.0772 10374.3576 6858.6574 100.0050 -67560.7787 -666.6057 0.0000 0.0000 21888.2020 -27157.0851 309.3132 -49045.2871 -26995.6493 311.3046 -10.2031 14.0805 310723.5427 26.5462 27.9697 PRESSURE: 48526000 -144.893 90.8231 -15.2315 90.8231 -4.74733 -20.2709 -15.2315 -20.2709 -423.29 GPRESSURE: 48526000 14.6129 29.8975 27.7146 126.845 -154.318 -37.4833 40.3793 84.1543 -419.141 PRESSAVG: 48526000 -7.8639 -67.8597 -18.5957 -67.8597 15.6399 -48.5033 -18.5957 -48.5033 16.9119 GPRESSAVG: 48526000 -8.48417 -69.392 -19.1996 -65.9865 13.6977 -46.7982 -20.459 -47.1051 17.9455 TIMING: 48526000 CPU: 65881.6, 0.00883939/step Wall: 65881.6, 0.00883939/step, 3.61924 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48526000 1903.7091 10372.0324 6791.0532 85.7937 -67799.0691 -662.2171 0.0000 0.0000 22008.6784 -27300.0193 311.0157 -49308.6977 -27131.5109 311.0154 -190.9769 -186.2818 311494.5315 8.2293 7.7197 PRESSURE: 48526500 356.908 61.4 149.09 61.4 -143.587 -36.2534 149.09 -36.2534 -433.85 GPRESSURE: 48526500 267.749 57.9351 -17.9297 105.796 -94.5182 53.1293 320.499 -17.911 -283.697 PRESSAVG: 48526500 -16.4066 -44.2939 -13.4334 -44.2939 -16.8149 -30.2645 -13.4334 -30.2645 -16.0099 GPRESSAVG: 48526500 -17.2702 -43.9045 -14.5364 -46.3432 -14.8289 -29.7102 -11.6581 -30.7076 -16.653 TIMING: 48526500 CPU: 65886, 0.00876546/step Wall: 65886, 0.00876546/step, 3.58775 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48526500 1851.6107 10376.5241 6816.3821 94.4764 -67613.0171 -693.9098 0.0000 0.0000 21940.3627 -27227.5710 310.0503 -49167.9337 -27053.6745 311.2095 -73.5097 -36.8221 310014.4501 -16.4105 -16.2507 LDB: ============= START OF LOAD BALANCING ============== 65891.4 LDB: ============== END OF LOAD BALANCING =============== 65891.4 LDB: =============== DONE WITH MIGRATION ================ 65891.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65891.8 LDB: Largest compute 280 load 0.040212 is 13.4% of average load 0.300243 LDB: Average compute 0.011367 is 3.8% of average load 0.300243 LDB: TIME 65891.8 LOAD: AVG 0.300243 MAX 0.326143 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65891.8 LOAD: AVG 0.300243 MAX 0.326143 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65891.8 LOAD: AVG 0.300243 MAX 0.318135 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65891.8 LDB: =============== DONE WITH MIGRATION ================ 65891.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48527000 -416.59 150.78 -90.2143 150.78 -224.456 92.7718 -90.2143 92.7718 524.517 GPRESSURE: 48527000 -488.798 176.972 -48.1284 126.854 -53.6698 10.7534 -49.0541 91.5333 460.198 PRESSAVG: 48527000 -21.9699 -31.0697 -54.2862 -31.0697 46.5796 -19.6777 -54.2862 -19.6777 -7.72725 GPRESSAVG: 48527000 -21.7669 -28.7947 -53.4429 -31.9245 47.4249 -18.8778 -55.8156 -19.2962 -8.69537 TIMING: 48527000 CPU: 65890.4, 0.00880911/step Wall: 65890.4, 0.00880911/step, 3.60439 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48527000 1862.6970 10353.9689 6776.3481 77.1010 -67689.9595 -608.6901 0.0000 0.0000 21992.7319 -27235.8028 310.7904 -49228.5347 -27067.4301 311.5939 -38.8431 -27.4235 310559.3330 5.6275 5.6542 PRESSURE: 48527500 168.248 46.2058 -158.126 46.2058 -142.378 132.872 -158.126 132.872 485.096 GPRESSURE: 48527500 137.033 36.7252 -134.938 14.0405 -132.674 10.3816 -104.712 107.432 507.174 PRESSAVG: 48527500 -42.6324 -45.4234 -53.7326 -45.4234 57.8302 10.1743 -53.7326 10.1743 10.4619 GPRESSAVG: 48527500 -41.1541 -42.8079 -53.282 -46.3234 58.5953 11.1615 -54.584 8.80807 9.70416 TIMING: 48527500 CPU: 65894.8, 0.00880302/step Wall: 65894.8, 0.00880302/step, 3.60068 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48527500 1799.1468 10437.8017 6845.2231 74.0429 -67553.5894 -841.5424 0.0000 0.0000 22099.9891 -27138.9281 312.3061 -49238.9172 -26978.5273 310.5367 170.3219 170.5109 310150.8335 8.5533 9.0485 PRESSURE: 48528000 8.22593 57.2029 -10.1363 57.2029 47.588 231.177 -10.1363 231.177 -215.776 GPRESSURE: 48528000 233.818 233.535 -73.3553 30.8417 -205.042 313.493 48.9374 131.618 -103.997 PRESSAVG: 48528000 -110.24 -73.7982 0.0923096 -73.7982 88.5793 -50.2618 0.0923097 -50.2618 -0.671224 GPRESSAVG: 48528000 -110.304 -77.3943 -0.628932 -73.373 88.9766 -50.5631 0.373168 -50.1839 -0.903082 TIMING: 48528000 CPU: 65899.2, 0.00885618/step Wall: 65899.2, 0.00885619/step, 3.6212 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48528000 1874.8035 10345.2518 6829.1186 82.8347 -67520.9792 -810.9963 0.0000 0.0000 21968.7310 -27231.2360 310.4512 -49199.9670 -27065.0269 310.5422 -53.3206 -25.0738 310815.8322 -7.4441 -7.4102 PRESSURE: 48528500 -303.875 58.4503 267.441 58.4503 138.391 -575.626 267.441 -575.626 -224.441 GPRESSURE: 48528500 -363.476 74.0709 374.605 124.719 257.42 -475.868 289.467 -331.141 -266.872 PRESSAVG: 48528500 -89.5678 10.4304 -40.7309 10.4304 54.5378 0.652968 -40.7309 0.652968 -1.9639 GPRESSAVG: 48528500 -89.3552 9.50422 -40.0941 11.5161 55.1568 1.67496 -41.675 0.00823462 -2.82894 TIMING: 48528500 CPU: 65903.6, 0.00880404/step Wall: 65903.6, 0.00880404/step, 3.59865 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48528500 1858.2296 10336.1545 6828.6277 89.5859 -67767.4555 -721.6086 0.0000 0.0000 22046.2065 -27330.2598 311.5461 -49376.4663 -27168.2336 310.3176 -129.9751 -124.3097 310170.8579 -12.3313 -12.3425 LDB: ============= START OF LOAD BALANCING ============== 65905.5 LDB: ============== END OF LOAD BALANCING =============== 65905.5 LDB: =============== DONE WITH MIGRATION ================ 65905.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65905.9 LDB: Largest compute 280 load 0.044998 is 15.0% of average load 0.300185 LDB: Average compute 0.011365 is 3.8% of average load 0.300185 LDB: TIME 65905.9 LOAD: AVG 0.300185 MAX 0.331176 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65905.9 LOAD: AVG 0.300185 MAX 0.331176 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65905.9 LOAD: AVG 0.300185 MAX 0.317824 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65905.9 LDB: =============== DONE WITH MIGRATION ================ 65905.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48529000 898.82 63.426 411.401 63.426 442.852 -286.816 411.401 -286.816 219.243 GPRESSURE: 48529000 907.129 -152.805 262.172 90.0373 464.839 -268.042 461.602 -163.742 296.631 PRESSAVG: 48529000 -58.1844 -43.1133 -34.2004 -43.1133 68.731 7.82372 -34.2004 7.82372 1.92906 GPRESSAVG: 48529000 -57.7139 -43.3325 -33.1552 -43.8125 68.4922 5.4641 -33.7766 8.80713 2.13758 TIMING: 48529000 CPU: 65908, 0.00883724/step Wall: 65908, 0.00883724/step, 3.611 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48529000 1884.6647 10249.4558 6903.0391 79.3741 -67681.0019 -690.0894 0.0000 0.0000 21984.7262 -27269.8313 310.6773 -49254.5575 -27099.3831 310.0321 520.3051 556.2000 307967.7512 4.1585 4.3053 PRESSURE: 48529500 -245.51 280.051 -180.699 280.051 145.438 -248.309 -180.699 -248.309 267.535 GPRESSURE: 48529500 -91.4045 137.645 -199.035 221.058 116.743 -129.065 -240.645 50.3441 217.318 PRESSAVG: 48529500 -67.0067 -61.2923 -50.0619 -61.2923 77.7412 -34.505 -50.0619 -34.505 33.0363 GPRESSAVG: 48529500 -67.5171 -59.6993 -52.9463 -60.2158 76.8451 -32.7526 -49.8414 -32.6974 33.1033 TIMING: 48529500 CPU: 65912.5, 0.00887113/step Wall: 65912.5, 0.00887113/step, 3.62361 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48529500 1841.2101 10456.4968 6870.4025 88.3350 -67733.4851 -760.8577 0.0000 0.0000 21926.0568 -27311.8416 309.8482 -49237.8984 -27145.5985 310.5871 55.8212 80.8853 309844.1551 14.5902 14.1438 WRITING COORDINATES TO DCD FILE AT STEP 48530000 WRITING COORDINATES TO RESTART FILE AT STEP 48530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48530000 -65.9232 19.9053 -13.5735 19.9053 -197.203 379.375 -13.5735 379.375 -224.849 GPRESSURE: 48530000 -156.954 71.4992 -95.7728 -13.9336 -107.394 234.628 -28.69 433.536 -216.042 PRESSAVG: 48530000 1.63688 -96.2735 -36.8359 -96.2735 35.6283 -10.0817 -36.8359 -10.0817 -7.67571 GPRESSAVG: 48530000 2.99448 -97.0497 -35.8447 -96.4369 37.4557 -11.0476 -36.4637 -11.9996 -6.89883 TIMING: 48530000 CPU: 65916.9, 0.00881482/step Wall: 65916.9, 0.00881482/step, 3.59939 hours remaining, 3763.257812 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: 48530000 1885.2559 10356.7050 6872.5615 91.5315 -67495.8642 -797.0225 0.0000 0.0000 21842.8886 -27243.9442 308.6729 -49086.8328 -27066.4496 310.1146 -162.6585 -160.1300 310643.0059 9.8632 11.1838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48530000 LDB: ============= START OF LOAD BALANCING ============== 65919.7 LDB: ============== END OF LOAD BALANCING =============== 65919.7 LDB: =============== DONE WITH MIGRATION ================ 65919.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65920 LDB: Largest compute 280 load 0.043213 is 14.4% of average load 0.300307 LDB: Average compute 0.011373 is 3.8% of average load 0.300307 LDB: TIME 65920 LOAD: AVG 0.300307 MAX 0.327222 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65920 LOAD: AVG 0.300307 MAX 0.327222 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65920 LOAD: AVG 0.300307 MAX 0.316714 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65920 LDB: =============== DONE WITH MIGRATION ================ 65920 Info: useSync: 1 useProxySync: 0 PRESSURE: 48530500 437.613 -497.82 -11.5119 -497.82 -104.276 270.705 -11.5119 270.705 404.099 GPRESSURE: 48530500 446.557 -383.013 22.1248 -508.022 -224.386 178.485 248.804 188.026 579.045 PRESSAVG: 48530500 -40.8051 -92.9866 -7.64974 -92.9866 28.7354 -38.3883 -7.64974 -38.3883 -7.91842 GPRESSAVG: 48530500 -41.0844 -91.9432 -5.9968 -92.5877 26.5865 -36.953 -9.69656 -36.7232 -7.44329 TIMING: 48530500 CPU: 65921.3, 0.0088381/step Wall: 65921.3, 0.0088381/step, 3.60766 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48530500 1889.1309 10491.4513 6813.2078 70.3655 -67780.4948 -570.3028 0.0000 0.0000 21859.0917 -27227.5504 308.9019 -49086.6421 -27065.0008 310.1457 245.8123 267.0722 310970.7058 -6.6627 -7.3137 PRESSURE: 48531000 162.398 193.015 122.162 193.015 -205.992 214.107 122.162 214.107 238.79 GPRESSURE: 48531000 164.94 107.788 204.658 288.932 -183.006 93.9427 88.7957 299.773 266.723 PRESSAVG: 48531000 -46.1771 -71.1663 -29.1515 -71.1663 29.1232 31.3258 -29.1515 31.3258 0.978871 GPRESSAVG: 48531000 -45.8372 -72.087 -30.4152 -71.1551 28.6973 28.3412 -30.6 34.1553 -0.101403 TIMING: 48531000 CPU: 65925.7, 0.00876535/step Wall: 65925.7, 0.00876535/step, 3.57675 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48531000 1872.0981 10313.7683 6854.5163 78.7181 -67802.7592 -599.9025 0.0000 0.0000 21813.6653 -27469.8957 308.2599 -49283.5610 -27287.6243 310.4164 65.0655 82.8859 311144.1760 -5.3583 -5.7471 PRESSURE: 48531500 85.4874 116.445 240.088 116.445 149.502 -44.0077 240.088 -44.0077 102.892 GPRESSURE: 48531500 31.2517 -73.8706 202.121 257.7 79.4438 68.6414 164.644 -101.235 240.084 PRESSAVG: 48531500 -66.7462 -99.112 -28.9299 -99.112 14.946 -3.62045 -28.9299 -3.62045 -15.2234 GPRESSAVG: 48531500 -64.9755 -100.369 -27.9348 -99.7071 14.6648 -0.585953 -28.9092 -3.10758 -14.9355 TIMING: 48531500 CPU: 65930, 0.00876682/step Wall: 65930, 0.00876682/step, 3.57613 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48531500 1838.7983 10283.1764 6832.4011 73.0727 -67816.0083 -687.5426 0.0000 0.0000 21754.7539 -27721.3486 307.4274 -49476.1024 -27551.0059 308.2471 112.6272 116.9266 309657.8775 -22.3412 -21.7487 LDB: ============= START OF LOAD BALANCING ============== 65933.7 LDB: ============== END OF LOAD BALANCING =============== 65933.7 LDB: =============== DONE WITH MIGRATION ================ 65933.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65934.1 LDB: Largest compute 112 load 0.041739 is 13.8% of average load 0.301929 LDB: Average compute 0.011432 is 3.8% of average load 0.301929 LDB: TIME 65934.1 LOAD: AVG 0.301929 MAX 0.331145 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65934.1 LOAD: AVG 0.301929 MAX 0.331145 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65934.1 LOAD: AVG 0.301929 MAX 0.319163 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65934.1 LDB: =============== DONE WITH MIGRATION ================ 65934.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48532000 -92.7454 -142.744 156.253 -142.744 -643.965 207.234 156.253 207.234 98.3632 GPRESSURE: 48532000 -48.3035 -184.201 68.4083 -206.197 -594.418 176.144 43.6488 134.632 83.6425 PRESSAVG: 48532000 -65.3409 -46.6565 -1.29823 -46.6565 72.4875 36.5563 -1.29823 36.5563 -19.5916 GPRESSAVG: 48532000 -66.2939 -47.4609 -0.998812 -45.1167 72.6839 33.5352 -2.75192 38.1043 -19.8004 TIMING: 48532000 CPU: 65934.5, 0.00885464/step Wall: 65934.5, 0.00885464/step, 3.61072 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48532000 1903.5772 10287.3474 6890.2146 87.1359 -67619.8068 -919.1624 0.0000 0.0000 21868.2276 -27502.4665 309.0310 -49370.6942 -27330.1788 307.9886 -212.7825 -186.3598 310352.4723 -4.1483 -4.4701 PRESSURE: 48532500 -251.102 45.0221 -165.283 45.0221 -496.724 466.585 -165.283 466.585 -834.772 GPRESSURE: 48532500 -176.76 71.6741 -150.957 112.215 -554.443 307.572 -272.689 183.454 -817.249 PRESSAVG: 48532500 -0.0808604 -25.417 -39.3017 -25.417 22.8046 33.5536 -39.3017 33.5536 14.8035 GPRESSAVG: 48532500 -0.770472 -24.876 -37.2963 -25.1534 22.982 32.0177 -40.1172 34.937 14.8306 TIMING: 48532500 CPU: 65938.9, 0.00890288/step Wall: 65938.9, 0.00890288/step, 3.62916 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48532500 1840.2334 10327.9234 6806.9642 74.0237 -67690.8742 -795.9295 0.0000 0.0000 21920.6734 -27516.9856 309.7721 -49437.6589 -27346.0371 309.1866 -527.5326 -516.1507 310731.6487 12.5091 12.3474 PRESSURE: 48533000 -50.3911 287.346 -410.196 287.346 177.766 -17.1924 -410.196 -17.1924 -277.256 GPRESSURE: 48533000 19.954 114.396 -441.754 273.968 53.8319 -88.0344 -163.759 -48.1545 -222.715 PRESSAVG: 48533000 -38.1757 -20.7542 15.2503 -20.7542 53.4411 28.6261 15.2503 28.6261 7.28812 GPRESSAVG: 48533000 -37.0809 -22.7345 13.3565 -20.4707 54.1988 28.786 12.892 30.8123 8.38497 TIMING: 48533000 CPU: 65943.4, 0.00888631/step Wall: 65943.4, 0.00888631/step, 3.62117 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48533000 1833.7272 10260.2492 6847.1869 93.2447 -67563.4860 -916.0441 0.0000 0.0000 21919.1116 -27526.0105 309.7500 -49445.1221 -27351.4098 309.5234 -49.9603 -49.6430 310307.5783 7.5178 8.5010 LDB: ============= START OF LOAD BALANCING ============== 65948 LDB: ============== END OF LOAD BALANCING =============== 65948 LDB: =============== DONE WITH MIGRATION ================ 65948 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65948.4 LDB: Largest compute 280 load 0.041217 is 13.7% of average load 0.300651 LDB: Average compute 0.011421 is 3.8% of average load 0.300651 LDB: TIME 65948.4 LOAD: AVG 0.300651 MAX 0.324096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65948.4 LOAD: AVG 0.300651 MAX 0.324096 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65948.4 LOAD: AVG 0.300651 MAX 0.318362 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65948.4 LDB: =============== DONE WITH MIGRATION ================ 65948.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48533500 -189.201 112.123 103.949 112.123 -325.974 136.526 103.949 136.526 405.328 GPRESSURE: 48533500 -194.515 205.089 166.399 192.038 -149.839 173.567 195.18 23.0383 255.322 PRESSAVG: 48533500 -68.6883 57.2549 17.0738 57.2549 56.7172 7.48889 17.0738 7.48889 -17.716 GPRESSAVG: 48533500 -68.2927 58.5833 17.8393 59.2629 56.4288 9.64008 16.3807 8.13867 -18.8655 TIMING: 48533500 CPU: 65947.9, 0.0089971/step Wall: 65947.9, 0.0089971/step, 3.66507 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48533500 1841.5871 10317.0553 6858.7601 101.6393 -67811.1401 -570.2591 0.0000 0.0000 21823.3713 -27438.9861 308.3971 -49262.3574 -27263.1044 309.7916 -36.6158 -29.6772 310784.5846 -9.8957 -10.2431 PRESSURE: 48534000 -130.267 -161.017 -42.236 -161.017 345.935 224.12 -42.236 224.12 98.6793 GPRESSURE: 48534000 -195.918 -105.775 38.9345 -253.344 345.909 255.615 -102.798 141.772 187.92 PRESSAVG: 48534000 -50.0491 28.923 -1.43256 28.923 32.121 -49.1285 -1.43256 -49.1285 7.73768 GPRESSAVG: 48534000 -52.1518 29.5577 -1.50501 29.7817 32.7446 -49.7774 -1.51152 -49.1756 7.29249 TIMING: 48534000 CPU: 65952.3, 0.00888978/step Wall: 65952.3, 0.00888978/step, 3.62012 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48534000 1883.2395 10364.8278 6823.7357 91.3066 -67994.8804 -723.7695 0.0000 0.0000 21995.5866 -27559.9538 310.8307 -49555.5403 -27386.4852 308.9673 104.7825 112.6371 310235.4227 -3.3968 -4.0382 PRESSURE: 48534500 -139.446 10.2653 -230.439 10.2653 -402.27 70.8353 -230.439 70.8353 419.68 GPRESSURE: 48534500 -225.809 124.945 -286.159 156.638 -180.964 -68.7442 -166.791 129.471 323.221 PRESSAVG: 48534500 -47.1005 -77.9494 -24.8229 -77.9494 71.0844 -7.59879 -24.8229 -7.59879 31.6988 GPRESSAVG: 48534500 -48.9655 -78.2915 -23.8269 -81.2412 70.7554 -8.06288 -27.0059 -7.42991 31.8227 TIMING: 48534500 CPU: 65956.7, 0.00882978/step Wall: 65956.7, 0.00882978/step, 3.59446 hours remaining, 3763.257812 MB of memory in use. ENERGY: 48534500 1853.1930 10291.3362 6824.1634 78.2428 -67810.0271 -598.5729 0.0000 0.0000 21802.1821 -27559.4825 308.0976 -49361.6646 -27391.6116 309.1885 -40.6785 -27.8507 310626.3743 18.5609 17.8709 LDB: ============= START OF LOAD BALANCING ============== 65962.2 LDB: ============== END OF LOAD BALANCING =============== 65962.2 LDB: =============== DONE WITH MIGRATION ================ 65962.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65962.6 LDB: Largest compute 280 load 0.038562 is 12.8% of average load 0.300785 LDB: Average compute 0.011385 is 3.8% of average load 0.300785 LDB: TIME 65962.6 LOAD: AVG 0.300785 MAX 0.319041 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.26 MB LDB: TIME 65962.6 LOAD: AVG 0.300785 MAX 0.319041 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: TIME 65962.6 LOAD: AVG 0.300785 MAX 0.318483 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.26 MB LDB: ============== END OF LOAD BALANCING =============== 65962.6 LDB: =============== DONE WITH MIGRATION ================ 65962.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48535000 WRITING COORDINATES TO RESTART FILE AT STEP 48535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48535000 -380.006 19.8514 -139.341 19.8514 -157.866 -449.983 -139.341 -449.983 -513.68 GPRESSURE: 48535000 -423.965 -48.5654 -114.554 52.7743 -244.366 -289.114 -183.826 -168.676 -371.223 PRESSAVG: 48535000 -50.7165 -37.9468 -32.6127 -37.9468 59.3928 -20.3905 -32.6127 -20.3905 -20.8807 GPRESSAVG: 48535000 -49.1026 -38.4309 -32.2796 -36.5882 58.0104 -19.5354 -30.5207 -20.1608 -21.7025 TIMING: 48535000 CPU: 65961.2, 0.00897156/step Wall: 65961.2, 0.00897156/step, 3.65093 hours remaining, 3763.390625 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: 48535000 1867.6324 10216.4270 6819.7634 80.5584 -67859.6827 -697.8391 0.0000 0.0000 21874.1761 -27698.9645 309.1150 -49573.1406 -27531.7075 308.5623 -350.5175 -346.5175 309595.7814 -4.0682 -4.2649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48535000 PRESSURE: 48535500 -352.632 -20.1474 -23.7788 -20.1474 -101.087 321.943 -23.7788 321.943 -911.428 GPRESSURE: 48535500 -213.36 -179.118 -19.0175 122.867 -239.522 204.929 -18.8813 151.323 -773.265 PRESSAVG: 48535500 -72.6593 -27.9069 -15.1172 -27.9069 66.5979 8.6946 -15.1172 8.6946 -4.01541 GPRESSAVG: 48535500 -71.4907 -25.7743 -15.201 -29.3623 64.2204 7.85722 -18.1837 8.00104 -4.13619 TIMING: 48535500 CPU: 65965.7, 0.00888718/step Wall: 65965.7, 0.00888718/step, 3.61535 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48535500 1901.8529 10307.0752 6838.4586 80.6353 -67671.9076 -802.8553 0.0000 0.0000 21926.2499 -27420.4909 309.8509 -49346.7408 -27253.6471 308.2391 -455.0489 -408.7158 309483.0248 -3.3590 -3.8022 PRESSURE: 48536000 217.359 329.67 203.539 329.67 -371.73 -29.986 203.539 -29.986 304.208 GPRESSURE: 48536000 255.519 284.926 198.27 179.895 -328.413 -50.7482 112.465 -85.1081 288.03 PRESSAVG: 48536000 -38.8756 35.5181 18.7599 35.5181 21.5187 -2.29411 18.7599 -2.29411 1.0773 GPRESSAVG: 48536000 -38.7264 32.9271 18.0891 38.0157 21.2636 -3.25656 18.6776 -4.33572 1.23 TIMING: 48536000 CPU: 65970.1, 0.00886619/step Wall: 65970.1, 0.00886619/step, 3.60558 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48536000 1885.1386 10239.8662 6818.5040 97.4895 -67671.7439 -705.4388 0.0000 0.0000 21966.8833 -27369.3011 310.4251 -49336.1844 -27201.7404 308.4615 49.9457 71.7119 310736.5074 -5.4265 -5.4109 PRESSURE: 48536500 286.689 115.142 52.6618 115.142 351.631 -42.8989 52.6618 -42.8989 401.181 GPRESSURE: 48536500 501.519 115.227 11.0862 101.78 281.519 -46.8084 141.114 -56.6711 345.45 PRESSAVG: 48536500 7.25984 -21.7617 48.9012 -21.7617 27.3384 -43.5186 48.9012 -43.5186 -36.6122 GPRESSAVG: 48536500 5.97647 -19.7292 48.694 -20.9974 26.7215 -44.6961 48.5213 -42.5835 -35.0212 TIMING: 48536500 CPU: 65974.5, 0.00886758/step Wall: 65974.5, 0.00886758/step, 3.60492 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48536500 1854.2790 10485.1718 6809.4201 95.4031 -67719.7561 -532.3135 0.0000 0.0000 22141.1663 -26866.6293 312.8880 -49007.7956 -26704.1606 310.9246 346.5003 376.1623 310824.0921 -0.6713 -0.7744 LDB: ============= START OF LOAD BALANCING ============== 65976.5 LDB: ============== END OF LOAD BALANCING =============== 65976.5 LDB: =============== DONE WITH MIGRATION ================ 65976.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65976.8 LDB: Largest compute 112 load 0.040256 is 13.5% of average load 0.298901 LDB: Average compute 0.011337 is 3.8% of average load 0.298901 LDB: TIME 65976.8 LOAD: AVG 0.298901 MAX 0.318822 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 65976.8 LOAD: AVG 0.298901 MAX 0.318822 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 65976.8 LOAD: AVG 0.298901 MAX 0.316271 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 65976.8 LDB: =============== DONE WITH MIGRATION ================ 65976.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48537000 -354.197 211.305 271.148 211.305 47.7419 117.646 271.148 117.646 -433.303 GPRESSURE: 48537000 -200.856 182.529 16.3052 269.847 -223.505 -87.8415 520.833 76.5787 -257.095 PRESSAVG: 48537000 -1.33328 15.8933 -38.4443 15.8933 -13.6032 -11.1287 -38.4443 -11.1287 -24.3083 GPRESSAVG: 48537000 -2.09301 15.6108 -40.2107 16.0653 -14.2787 -9.19574 -38.3075 -9.13728 -23.9992 TIMING: 48537000 CPU: 65979, 0.00889377/step Wall: 65979, 0.00889377/step, 3.61433 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48537000 1924.2430 10481.1425 6834.7752 83.1230 -67560.0467 -885.1765 0.0000 0.0000 21963.2592 -27158.6801 310.3739 -49121.9393 -26991.1566 312.8195 -246.5860 -227.1516 310399.2384 -13.0816 -13.4570 PRESSURE: 48537500 -473.892 136.784 -184.124 136.784 691.237 -176.272 -184.124 -176.272 356.257 GPRESSURE: 48537500 -273.258 50.5553 -261.233 187.282 572.888 -158.581 -198.202 53.0818 292.17 PRESSAVG: 48537500 20.0381 29.3962 -35.57 29.3962 34.5869 -35.3198 -35.57 -35.3198 -0.431018 GPRESSAVG: 48537500 19.7912 28.399 -31.8522 30.8496 33.9659 -34.3783 -35.884 -34.4264 -0.512153 TIMING: 48537500 CPU: 65983.4, 0.00892228/step Wall: 65983.4, 0.00892228/step, 3.62468 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48537500 1912.9941 10426.0171 6827.3375 79.1403 -67653.7389 -586.4622 0.0000 0.0000 21954.0842 -27040.6280 310.2442 -48994.7122 -26870.0660 311.5727 191.2006 197.2666 311316.9048 18.0647 17.7483 PRESSURE: 48538000 44.9751 -206.852 241.832 -206.852 41.862 -87.9109 241.832 -87.9109 -335.27 GPRESSURE: 48538000 1.32697 -183.512 256.132 -281.702 -83.8894 -139.075 313.677 -154.664 -114.024 PRESSAVG: 48538000 -50.3853 -18.1534 3.61428 -18.1534 23.0234 -38.7585 3.61428 -38.7585 -25.4282 GPRESSAVG: 48538000 -50.9618 -18.9581 1.37531 -17.6997 21.3217 -39.1037 3.56085 -39.4729 -24.6649 TIMING: 48538000 CPU: 65987.9, 0.00901088/step Wall: 65987.9, 0.00901088/step, 3.65942 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48538000 1892.4926 10465.8048 6783.3087 73.0550 -67750.3003 -588.1799 0.0000 0.0000 22036.9191 -27086.8998 311.4148 -49123.8189 -26911.1797 312.4039 -82.8108 -65.5287 311343.5788 -17.5967 -18.1017 LDB: ============= START OF LOAD BALANCING ============== 65990.8 LDB: ============== END OF LOAD BALANCING =============== 65990.8 LDB: =============== DONE WITH MIGRATION ================ 65990.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 65991.1 LDB: Largest compute 280 load 0.042438 is 14.1% of average load 0.301511 LDB: Average compute 0.011402 is 3.8% of average load 0.301511 LDB: TIME 65991.1 LOAD: AVG 0.301511 MAX 0.320531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 65991.1 LOAD: AVG 0.301511 MAX 0.320531 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 65991.1 LOAD: AVG 0.301511 MAX 0.318817 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 65991.1 LDB: =============== DONE WITH MIGRATION ================ 65991.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48538500 -105.49 241.446 -278.601 241.446 -212.373 -137.44 -278.601 -137.44 -243.21 GPRESSURE: 48538500 -107.135 113.537 -253.049 238.86 -93.5467 -127.608 -528.403 -146.6 -234.923 PRESSAVG: 48538500 -6.17329 -41.2903 33.8788 -41.2903 18.9307 -44.6339 33.8788 -44.6339 -50.6558 GPRESSAVG: 48538500 -4.62917 -42.8713 35.3085 -40.2983 19.5358 -45.5144 33.7844 -45.3312 -54.0679 TIMING: 48538500 CPU: 65992.4, 0.00885528/step Wall: 65992.4, 0.00885528/step, 3.595 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48538500 1820.5410 10478.4260 6857.6985 85.8180 -67716.0506 -651.8980 0.0000 0.0000 22182.3045 -26943.1607 313.4693 -49125.4652 -26764.2267 312.1067 -187.0244 -145.2016 309287.4946 -12.6328 -13.0538 PRESSURE: 48539000 -389.438 115.606 -107.528 115.606 388.183 -160.614 -107.528 -160.614 -572.56 GPRESSURE: 48539000 -359.894 8.72858 90.0437 -13.7777 447.453 -131.988 -128.718 3.92406 -575.324 PRESSAVG: 48539000 -86.7654 -68.0348 30.9707 -68.0348 51.8594 -44.4909 30.9707 -44.4909 15.0737 GPRESSAVG: 48539000 -87.9698 -64.9974 32.2732 -68.7512 52.75 -44.9645 32.7731 -43.2647 15.5773 TIMING: 48539000 CPU: 65996.8, 0.00885397/step Wall: 65996.8, 0.00885397/step, 3.59324 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48539000 1942.4428 10347.6171 6839.3088 82.9498 -67816.0967 -534.1223 0.0000 0.0000 22022.0024 -27115.8981 311.2040 -49137.9006 -26944.5119 312.2382 -191.2718 -162.5885 311134.4161 -6.6108 -6.5475 PRESSURE: 48539500 140.671 114.297 -93.5063 114.297 -646.132 -148.173 -93.5063 -148.173 -519.671 GPRESSURE: 48539500 -64.9874 78.4276 -26.3509 23.0926 -530.173 -12.9216 -0.507473 45.0706 -389.273 PRESSAVG: 48539500 -158.233 -48.8239 5.92611 -48.8239 125.768 -12.3997 5.92611 -12.3997 -23.8919 GPRESSAVG: 48539500 -156.649 -50.2894 6.02831 -50.7641 125.711 -8.51875 3.6522 -11.755 -24.698 TIMING: 48539500 CPU: 66001.2, 0.00887564/step Wall: 66001.2, 0.00887564/step, 3.6008 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48539500 1902.7963 10341.4413 6814.7570 72.1989 -67962.3517 -464.0834 0.0000 0.0000 21976.6079 -27318.6336 310.5625 -49295.2415 -27145.0228 309.5811 -341.7107 -328.1445 310448.4208 -18.7855 -18.5455 LDB: ============= START OF LOAD BALANCING ============== 66004.9 LDB: ============== END OF LOAD BALANCING =============== 66004.9 LDB: =============== DONE WITH MIGRATION ================ 66004.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66005.3 LDB: Largest compute 280 load 0.043588 is 14.6% of average load 0.299484 LDB: Average compute 0.011343 is 3.8% of average load 0.299484 LDB: TIME 66005.3 LOAD: AVG 0.299484 MAX 0.318447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66005.3 LOAD: AVG 0.299484 MAX 0.318447 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66005.3 LOAD: AVG 0.299484 MAX 0.317432 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66005.3 LDB: =============== DONE WITH MIGRATION ================ 66005.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48540000 WRITING COORDINATES TO RESTART FILE AT STEP 48540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48540000 -352.821 198.368 91.3702 198.368 -97.5647 -219.14 91.3702 -219.14 -155.827 GPRESSURE: 48540000 -237.652 26.6718 91.1927 343.957 -110.096 -261.22 -227.467 -443.794 -213.491 PRESSAVG: 48540000 -23.7528 -26.5157 -6.61439 -26.5157 48.3753 26.6375 -6.61439 26.6375 20.0709 GPRESSAVG: 48540000 -22.2061 -26.0786 -6.29116 -27.8911 50.3596 26.8945 -4.90381 25.3279 18.5819 TIMING: 48540000 CPU: 66005.7, 0.00888385/step Wall: 66005.7, 0.00888385/step, 3.60289 hours remaining, 3763.390625 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: 48540000 1885.0509 10398.4021 6908.8014 84.8193 -67491.6862 -742.1671 0.0000 0.0000 21953.3912 -27003.3883 310.2345 -48956.7795 -26823.9262 310.1441 -202.0710 -187.0799 311069.5077 14.8978 15.5785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48540000 PRESSURE: 48540500 -49.0448 228.324 -23.5418 228.324 175.49 -15.4255 -23.5418 -15.4255 88.4916 GPRESSURE: 48540500 51.6457 200.634 10.5518 285.299 115.779 -196.721 -76.9828 88.8361 91.4528 PRESSAVG: 48540500 -22.7506 -14.9094 -23.936 -14.9094 50.3085 -22.6272 -23.936 -22.6272 -9.0371 GPRESSAVG: 48540500 -23.2071 -15.5045 -23.2211 -12.9071 51.3502 -23.1554 -23.5635 -21.4434 -9.3451 TIMING: 48540500 CPU: 66010.1, 0.0088721/step Wall: 66010.1, 0.0088721/step, 3.5969 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48540500 1840.0551 10469.1288 6872.0901 85.7188 -67557.3650 -739.6102 0.0000 0.0000 21978.0549 -27051.9274 310.5830 -49029.9824 -26879.9053 310.9883 71.6456 86.2924 310889.3075 6.1736 6.2660 PRESSURE: 48541000 -355.394 -128.356 243.807 -128.356 -842.73 -203.919 243.807 -203.919 -538.07 GPRESSURE: 48541000 -561.701 -222.191 87.7674 -95.6782 -704.582 -73.199 296.292 107.546 -422.005 PRESSAVG: 48541000 -55.1305 -51.2142 -16.0595 -51.2142 62.5225 -6.95805 -16.0595 -6.95805 32.2638 GPRESSAVG: 48541000 -55.2358 -50.5901 -16.883 -50.26 63.2054 -5.22104 -15.1174 -8.99764 31.6781 TIMING: 48541000 CPU: 66014.6, 0.00889901/step Wall: 66014.6, 0.00889901/step, 3.60657 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48541000 1913.8364 10469.6648 6792.9437 75.1269 -67504.5789 -799.3998 0.0000 0.0000 22097.2525 -26955.1544 312.2674 -49052.4069 -26788.5144 311.0641 -578.7312 -562.7625 310717.6252 13.2186 13.2159 LDB: ============= START OF LOAD BALANCING ============== 66019.2 LDB: ============== END OF LOAD BALANCING =============== 66019.2 LDB: =============== DONE WITH MIGRATION ================ 66019.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66019.5 LDB: Largest compute 78 load 0.043089 is 14.4% of average load 0.299175 LDB: Average compute 0.011323 is 3.8% of average load 0.299175 LDB: TIME 66019.5 LOAD: AVG 0.299175 MAX 0.319916 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66019.5 LOAD: AVG 0.299175 MAX 0.319916 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66019.5 LOAD: AVG 0.299175 MAX 0.31704 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66019.5 LDB: =============== DONE WITH MIGRATION ================ 66019.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48541500 34.9023 110.379 225.401 110.379 455.062 285.094 225.401 285.094 -70.0654 GPRESSURE: 48541500 -44.8005 211.043 327.736 289.581 496.339 331.843 87.6355 123.158 42.9495 PRESSAVG: 48541500 -56.8997 -11.2637 79.8717 -11.2637 66.7945 -40.8484 79.8717 -40.8484 14.0311 GPRESSAVG: 48541500 -56.8012 -12.2579 78.9486 -10.9048 64.4714 -40.6772 80.1142 -43.2359 13.4492 TIMING: 48541500 CPU: 66019, 0.00894339/step Wall: 66019, 0.00894339/step, 3.62332 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48541500 1883.3514 10459.5985 6851.9511 79.2808 -67887.5053 -481.2082 0.0000 0.0000 22017.8888 -27076.6429 311.1459 -49094.5317 -26906.6986 312.1692 139.9663 164.8294 310314.2872 7.9753 7.0398 PRESSURE: 48542000 20.7503 75.3303 185.925 75.3303 337.58 147.612 185.925 147.612 409.546 GPRESSURE: 48542000 190.046 -75.6805 38.5978 78.875 430.037 -22.7675 181.22 174.822 277 PRESSAVG: 48542000 25.0516 19.4811 -1.95779 19.4811 -27.2792 -61.0698 -1.95779 -61.0698 20.8008 GPRESSAVG: 48542000 25.7283 17.5686 -3.34334 22.1031 -25.2678 -61.789 -1.69127 -59.1773 22.4223 TIMING: 48542000 CPU: 66023.5, 0.00885191/step Wall: 66023.5, 0.00885192/step, 3.58503 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48542000 1862.4735 10364.8491 6856.2540 71.3102 -67774.7878 -473.8199 0.0000 0.0000 21832.0008 -27261.7203 308.5190 -49093.7211 -27090.9176 310.3839 255.9590 299.0274 309377.6046 6.1911 7.6276 PRESSURE: 48542500 -47.5517 -135.74 -185.579 -135.74 967.852 -131.899 -185.579 -131.899 129.981 GPRESSURE: 48542500 -11.517 -148.233 8.3061 -254.253 918.617 1.65201 -253.064 -412.17 190.644 PRESSAVG: 48542500 49.4481 -8.50871 34.4703 -8.50871 -19.2515 -83.084 34.4703 -83.084 -3.06684 GPRESSAVG: 48542500 49.5148 -7.73747 34.3711 -10.3823 -20.7469 -82.5068 36.0187 -84.4706 -3.33069 TIMING: 48542500 CPU: 66027.9, 0.00886835/step Wall: 66027.9, 0.00886835/step, 3.59045 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48542500 1870.0043 10318.4367 6828.7904 72.0940 -67991.4290 -478.2267 0.0000 0.0000 21785.2743 -27595.0560 307.8587 -49380.3303 -27432.6545 308.8016 350.0937 365.9148 309101.4933 9.0433 8.4791 LDB: ============= START OF LOAD BALANCING ============== 66033.4 LDB: ============== END OF LOAD BALANCING =============== 66033.4 LDB: =============== DONE WITH MIGRATION ================ 66033.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66033.7 LDB: Largest compute 280 load 0.045351 is 15.1% of average load 0.300980 LDB: Average compute 0.011387 is 3.8% of average load 0.300980 LDB: TIME 66033.7 LOAD: AVG 0.30098 MAX 0.322727 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66033.7 LOAD: AVG 0.30098 MAX 0.322727 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66033.7 LOAD: AVG 0.30098 MAX 0.318823 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66033.7 LDB: =============== DONE WITH MIGRATION ================ 66033.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48543000 152.264 -244.928 -433.437 -244.928 208.696 -279.019 -433.437 -279.019 281.036 GPRESSURE: 48543000 135.216 -217.932 -374.777 -274.112 387.096 -413.633 -491.233 -563.019 192.431 PRESSAVG: 48543000 -13.0349 11.6792 2.85742 11.6792 -47.9706 -80.0706 2.85742 -80.0706 -28.0788 GPRESSAVG: 48543000 -12.6704 11.7244 4.8301 11.4657 -48.4249 -80.1175 2.79489 -79.9388 -29.2432 TIMING: 48543000 CPU: 66032.3, 0.00888974/step Wall: 66032.3, 0.00888974/step, 3.59787 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48543000 1817.4862 10188.1224 6882.7646 86.5505 -67740.8105 -545.4454 0.0000 0.0000 21906.6944 -27404.6378 309.5746 -49311.3322 -27233.4164 308.1961 213.9988 238.2477 310536.3603 -29.6948 -30.1128 PRESSURE: 48543500 362.64 54.0544 119.279 54.0544 479.853 -179.18 119.279 -179.18 254.445 GPRESSURE: 48543500 323.355 76.9042 -122.377 91.4645 462.889 -202.142 76.1506 -206.067 356.758 PRESSAVG: 48543500 32.3498 -23.1924 -20.8748 -23.1924 -18.0992 10.1856 -20.8748 10.1856 -5.04952 GPRESSAVG: 48543500 32.8057 -25.0969 -22.89 -24.2218 -19.211 8.92436 -23.5593 10.8412 -5.31559 TIMING: 48543500 CPU: 66036.7, 0.00878876/step Wall: 66036.7, 0.00878877/step, 3.55579 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48543500 1843.1757 10452.5230 6811.9867 78.6713 -67612.9312 -742.0600 0.0000 0.0000 22086.9225 -27081.7120 312.1215 -49168.6344 -26907.4111 310.1076 365.6460 381.0005 310341.9404 3.0670 2.7597 PRESSURE: 48544000 79.3064 31.2948 127.819 31.2948 166.414 -174.284 127.819 -174.284 214.46 GPRESSURE: 48544000 114.104 25.2047 322.35 -43.2766 198.836 -206.225 72.2583 -88.7638 190.283 PRESSAVG: 48544000 16.1844 -64.4963 -25.1814 -64.4963 20.3627 -56.4712 -25.1814 -56.4712 -1.09019 GPRESSAVG: 48544000 14.9622 -62.9455 -24.3787 -64.1807 20.8384 -56.1149 -25.0226 -56.1999 -1.9229 TIMING: 48544000 CPU: 66041.1, 0.00883282/step Wall: 66041.1, 0.00883282/step, 3.57239 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48544000 1902.8955 10321.9285 6851.3439 88.0357 -67675.8828 -723.3248 0.0000 0.0000 21894.8508 -27340.1533 309.4072 -49235.0041 -27167.5689 311.1673 153.3934 167.7411 309416.0668 11.8190 11.2926 PRESSURE: 48544500 -305.067 106.942 271.482 106.942 181.668 -0.278396 271.482 -0.278396 -177.888 GPRESSURE: 48544500 -171.791 63.6212 65.3646 39.7293 73.2344 54.2791 253.687 99.9523 -58.3349 PRESSAVG: 48544500 -38.0351 -53.0911 -62.7158 -53.0911 -0.674685 -0.455169 -62.7158 -0.455169 1.16617 GPRESSAVG: 48544500 -36.4203 -52.4658 -61.9897 -54.2669 -0.503435 -0.419281 -62.4055 -2.43774 2.70458 TIMING: 48544500 CPU: 66045.6, 0.00882077/step Wall: 66045.6, 0.00882077/step, 3.56629 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48544500 1944.9472 10397.5891 6876.3845 85.1018 -67701.1333 -756.5869 0.0000 0.0000 21911.1687 -27242.5290 309.6378 -49153.6977 -27075.8053 310.8292 -100.4291 -52.2972 309317.3850 -12.5145 -11.4064 LDB: ============= START OF LOAD BALANCING ============== 66047.5 LDB: ============== END OF LOAD BALANCING =============== 66047.5 LDB: =============== DONE WITH MIGRATION ================ 66047.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66047.9 LDB: Largest compute 280 load 0.040550 is 13.4% of average load 0.301812 LDB: Average compute 0.011439 is 3.8% of average load 0.301812 LDB: TIME 66047.9 LOAD: AVG 0.301812 MAX 0.325133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66047.9 LOAD: AVG 0.301812 MAX 0.325133 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66047.9 LOAD: AVG 0.301812 MAX 0.319038 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66047.9 LDB: =============== DONE WITH MIGRATION ================ 66047.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48545000 WRITING COORDINATES TO RESTART FILE AT STEP 48545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48545000 -508.5 -57.1927 116.306 -57.1927 -400.841 113.075 116.306 113.075 -194.544 GPRESSURE: 48545000 -472.499 -216.872 231.258 113.816 -363.385 -1.94018 -142.775 107.014 -202.458 PRESSAVG: 48545000 -5.48368 -29.5605 12.1179 -29.5605 -24.3438 -39.1762 12.1179 -39.1762 -34.7273 GPRESSAVG: 48545000 -8.10173 -30.8922 12.1117 -27.4103 -25.7724 -39.2317 11.1386 -37.6993 -34.4219 TIMING: 48545000 CPU: 66050.1, 0.00902124/step Wall: 66050.1, 0.00902124/step, 3.64608 hours remaining, 3763.390625 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: 48545000 1898.8924 10271.3751 6851.7040 88.8812 -67605.5032 -770.8573 0.0000 0.0000 21993.1841 -27272.3237 310.7968 -49265.5078 -27099.2494 311.2211 -367.9618 -346.1138 310158.0892 -21.5183 -22.7654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48545000 PRESSURE: 48545500 215.926 89.7931 20.1873 89.7931 -871.792 -148.205 20.1873 -148.205 40.9168 GPRESSURE: 48545500 262.934 122.124 -6.53435 48.2738 -810.053 -263.401 177.655 -32.0949 -39.2795 PRESSAVG: 48545500 -8.74786 -69.9309 11.4231 -69.9309 -29.72 -74.6484 11.4231 -74.6484 -0.993635 GPRESSAVG: 48545500 -7.53571 -70.3771 11.2165 -69.3931 -31.7672 -75.0056 13.8943 -76.0466 -2.49483 TIMING: 48545500 CPU: 66054.6, 0.00897831/step Wall: 66054.6, 0.00897831/step, 3.62749 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48545500 1904.8153 10445.7084 6866.6786 91.9105 -67743.2253 -704.2146 0.0000 0.0000 22000.8957 -27137.4314 310.9058 -49138.3272 -26975.7781 310.8699 -204.9830 -195.4662 311075.5704 -13.1538 -13.9326 PRESSURE: 48546000 -148.265 -459.227 -215.272 -459.227 193.283 49.6187 -215.272 49.6187 -144.987 GPRESSURE: 48546000 -38.1998 -523.335 -409.618 -347.389 202.308 -17.5221 -289.096 25.3548 -193.289 PRESSAVG: 48546000 18.4606 -1.10989 72.393 -1.10989 -9.81556 -62.1824 72.393 -62.1824 9.7886 GPRESSAVG: 48546000 18.9473 -0.724415 72.0512 -1.8665 -10.6536 -60.4975 70.1501 -60.7772 10.5449 TIMING: 48546000 CPU: 66059, 0.00882397/step Wall: 66059, 0.00882397/step, 3.5639 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48546000 1870.9359 10405.9326 6822.3567 89.1061 -67830.8788 -507.2036 0.0000 0.0000 21870.4766 -27279.2745 309.0627 -49149.7511 -27115.5420 311.0437 -33.3231 -9.7270 310928.1720 6.1445 6.2796 LDB: ============= START OF LOAD BALANCING ============== 66061.8 LDB: ============== END OF LOAD BALANCING =============== 66061.8 LDB: =============== DONE WITH MIGRATION ================ 66061.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66062.2 LDB: Largest compute 280 load 0.040359 is 13.5% of average load 0.299878 LDB: Average compute 0.011348 is 3.8% of average load 0.299878 LDB: TIME 66062.2 LOAD: AVG 0.299878 MAX 0.323514 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66062.2 LOAD: AVG 0.299878 MAX 0.323514 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66062.2 LOAD: AVG 0.299878 MAX 0.3178 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66062.2 LDB: =============== DONE WITH MIGRATION ================ 66062.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48546500 12.3279 -462.042 10.3414 -462.042 -291.639 -180.404 10.3414 -180.404 -655.736 GPRESSURE: 48546500 38.4353 -375.668 83.3469 -435.223 -361.02 -293.163 -140.162 -274.342 -573.945 PRESSAVG: 48546500 -6.00106 -67.0491 1.5278 -67.0491 -1.27217 -41.4533 1.5278 -41.4533 16.5352 GPRESSAVG: 48546500 -6.06767 -66.6162 3.36209 -66.1953 -1.49163 -41.3937 -0.474198 -42.5217 17.7003 TIMING: 48546500 CPU: 66063.4, 0.00893106/step Wall: 66063.4, 0.00893106/step, 3.60592 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48546500 1891.5737 10286.2651 6860.1543 76.0020 -67535.2861 -882.2072 0.0000 0.0000 21895.4707 -27408.0275 309.4160 -49303.4982 -27235.5440 309.7771 -311.6825 -298.8433 310259.6152 3.0873 3.3803 PRESSURE: 48547000 -343.618 -56.4968 -184.029 -56.4968 -520.636 37.4931 -184.029 37.4931 -454.868 GPRESSURE: 48547000 -330.823 -12.8905 -88.6491 -101.815 -452.503 98.7434 -109.107 63.574 -422.124 PRESSAVG: 48547000 16.017 -55.7599 47.6918 -55.7599 -28.9187 -8.41114 47.6918 -8.41114 -24.3961 GPRESSAVG: 48547000 15.4258 -58.0772 46.7936 -55.739 -27.9778 -9.10948 47.7101 -7.70042 -25.3342 TIMING: 48547000 CPU: 66067.8, 0.0088179/step Wall: 66067.8, 0.0088179/step, 3.559 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48547000 1846.9604 10433.8446 6888.6381 77.4801 -67538.9104 -814.0738 0.0000 0.0000 22120.6730 -26985.3880 312.5984 -49106.0609 -26809.8834 309.5098 -439.7076 -401.8168 310912.8843 -12.4326 -12.6287 PRESSURE: 48547500 111.863 -417.07 74.0147 -417.07 232.183 -174.824 74.0147 -174.824 -401.064 GPRESSURE: 48547500 323.113 -239.313 188.167 -304.39 163.686 -228.043 138.499 -181.558 -496.835 PRESSAVG: 48547500 62.6687 -83.388 -17.404 -83.388 -18.8529 19.9536 -17.404 19.9536 32.9361 GPRESSAVG: 48547500 63.968 -84.9793 -16.5458 -82.4932 -21.1165 19.8004 -16.248 20.0039 34.9386 TIMING: 48547500 CPU: 66072.3, 0.00885808/step Wall: 66072.3, 0.00885808/step, 3.57399 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48547500 1910.4023 10374.8102 6848.9387 77.5158 -67482.1878 -858.1954 0.0000 0.0000 22160.9391 -26967.7771 313.1674 -49128.7162 -26799.8444 311.8525 -19.0060 -3.3451 308971.8270 25.5839 25.9300 LDB: ============= START OF LOAD BALANCING ============== 66076 LDB: ============== END OF LOAD BALANCING =============== 66076 LDB: =============== DONE WITH MIGRATION ================ 66076 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66076.4 LDB: Largest compute 280 load 0.040614 is 13.6% of average load 0.299213 LDB: Average compute 0.011363 is 3.8% of average load 0.299213 LDB: TIME 66076.4 LOAD: AVG 0.299213 MAX 0.329274 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66076.4 LOAD: AVG 0.299213 MAX 0.329274 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66076.4 LOAD: AVG 0.299213 MAX 0.317142 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66076.4 LDB: =============== DONE WITH MIGRATION ================ 66076.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48548000 227.394 202.593 117.99 202.593 -359.631 -23.6639 117.99 -23.6639 -186.217 GPRESSURE: 48548000 12.8647 156.126 342.594 37.4155 -343.446 58.5592 199.953 -20.8019 -26.1578 PRESSAVG: 48548000 -17.1091 -42.2195 29.0293 -42.2195 1.71034 99.1483 29.0293 99.1483 -9.84031 GPRESSAVG: 48548000 -18.1173 -39.9864 26.0989 -41.9213 5.53837 101.093 28.5858 99.8069 -10.5298 TIMING: 48548000 CPU: 66076.7, 0.00890382/step Wall: 66076.7, 0.00890382/step, 3.59121 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48548000 1879.9200 10363.2679 6839.8107 66.0231 -67433.1708 -711.4678 0.0000 0.0000 22077.1137 -26918.5033 311.9828 -48995.6170 -26752.0805 311.3606 -106.1514 -118.9131 311544.8784 -8.4130 -7.7029 PRESSURE: 48548500 -167.822 -0.419378 -76.5671 -0.419378 -475.043 159.397 -76.5671 159.397 362.877 GPRESSURE: 48548500 -57.1158 -21.0132 68.5081 64.1326 -474.685 72.6028 9.01146 304.143 245.71 PRESSAVG: 48548500 6.23979 -66.7297 21.2391 -66.7297 7.72639 35.6418 21.2391 35.6418 14.2103 GPRESSAVG: 48548500 7.65462 -65.6267 21.0629 -66.6207 7.80892 32.9436 20.6675 36.9156 13.8557 TIMING: 48548500 CPU: 66081.1, 0.00880822/step Wall: 66081.1, 0.00880822/step, 3.55142 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48548500 1904.8935 10260.7236 6807.4696 79.2677 -67482.1893 -740.9862 0.0000 0.0000 21858.9749 -27311.8461 308.9002 -49170.8211 -27134.6661 310.5308 -93.3296 -95.3635 309671.1064 9.3922 9.7731 PRESSURE: 48549000 -368.691 45.6471 292.078 45.6471 -132.139 64.2059 292.078 64.2059 214.19 GPRESSURE: 48549000 -317.471 -2.69656 117.542 -47.9101 -39.5711 66.5266 407.618 -196.156 104.035 PRESSAVG: 48549000 14.8187 -22.8201 65.7164 -22.8201 -46.1084 6.2065 65.7164 6.2065 31.2089 GPRESSAVG: 48549000 12.7353 -22.332 65.9314 -22.8466 -46.5158 7.64078 65.3392 3.98628 30.9821 TIMING: 48549000 CPU: 66085.5, 0.00878725/step Wall: 66085.5, 0.00878725/step, 3.54175 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48549000 1874.7857 10362.6872 6848.3392 83.7659 -67656.2446 -627.8079 0.0000 0.0000 22024.1713 -27090.3032 311.2347 -49114.4745 -26927.0750 309.7286 -95.5466 -84.3356 309769.8570 -0.0269 -0.9328 LDB: ============= START OF LOAD BALANCING ============== 66090.1 LDB: ============== END OF LOAD BALANCING =============== 66090.1 LDB: =============== DONE WITH MIGRATION ================ 66090.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66090.5 LDB: Largest compute 280 load 0.042882 is 14.3% of average load 0.299458 LDB: Average compute 0.011345 is 3.8% of average load 0.299458 LDB: TIME 66090.5 LOAD: AVG 0.299458 MAX 0.320552 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66090.5 LOAD: AVG 0.299458 MAX 0.320552 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66090.5 LOAD: AVG 0.299458 MAX 0.317199 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66090.5 LDB: =============== DONE WITH MIGRATION ================ 66090.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48549500 -19.8439 262.674 -240.772 262.674 -974.354 -353.567 -240.772 -353.567 -1403.3 GPRESSURE: 48549500 -79.3723 60.1168 -194.376 154.474 -948.411 -315.21 -245.72 -217.201 -1258.64 PRESSAVG: 48549500 -6.79639 -76.4786 52.4395 -76.4786 -3.15858 6.61325 52.4395 6.61325 -1.71799 GPRESSAVG: 48549500 -7.56787 -75.8488 52.1287 -74.6544 -1.80031 6.04201 52.5015 7.23484 -2.37345 TIMING: 48549500 CPU: 66089.9, 0.00884607/step Wall: 66089.9, 0.00884607/step, 3.56423 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48549500 1929.9052 10330.8817 6843.1152 84.2291 -67669.8670 -541.4434 0.0000 0.0000 21814.8971 -27208.2821 308.2773 -49023.1792 -27040.8213 310.0936 -799.1671 -762.1396 312264.2060 -3.8910 -3.9139 WRITING COORDINATES TO DCD FILE AT STEP 48550000 WRITING COORDINATES TO RESTART FILE AT STEP 48550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48550000 823.422 244.437 -273.107 244.437 138.829 -75.4517 -273.107 -75.4517 361.303 GPRESSURE: 48550000 911.027 209.544 -315.682 155.93 206.126 -119.085 -147.847 116.662 294.769 PRESSAVG: 48550000 19.8846 -46.5152 33.4045 -46.5152 -59.6048 15.8898 33.4045 15.8898 32.6731 GPRESSAVG: 48550000 19.4085 -47.6333 31.2823 -47.2575 -58.5834 15.8647 34.006 15.4464 33.6854 TIMING: 48550000 CPU: 66094.3, 0.00881371/step Wall: 66094.3, 0.00881371/step, 3.54997 hours remaining, 3763.390625 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: 48550000 1842.9569 10332.2036 6862.0261 92.6899 -67595.9635 -653.1691 0.0000 0.0000 21996.9170 -27122.3391 310.8495 -49119.2562 -26958.9878 310.6096 441.1845 470.6405 310786.0084 -2.3490 -1.8298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48550000 PRESSURE: 48550500 1140.45 -16.4389 -10.2467 -16.4389 -210.035 13.8169 -10.2467 13.8169 443.347 GPRESSURE: 48550500 1009.72 -227.491 -16.2962 -111.334 -163.541 106.936 130.15 -47.7063 572.606 PRESSAVG: 48550500 48.6961 20.3221 -61.5722 20.3221 -34.0216 -65.7468 -61.5722 -65.7468 -2.21157 GPRESSAVG: 48550500 49.4716 21.1155 -62.946 20.5566 -34.161 -67.4915 -59.9009 -66.6994 -1.45081 TIMING: 48550500 CPU: 66098.8, 0.00884249/step Wall: 66098.8, 0.00884249/step, 3.56033 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48550500 1870.2481 10436.3812 6859.8489 89.4174 -67656.7165 -533.0262 0.0000 0.0000 21883.0263 -27050.8209 309.2401 -48933.8472 -26885.0444 311.1795 457.9221 472.9278 310964.9490 4.1543 4.6199 LDB: ============= START OF LOAD BALANCING ============== 66104.2 LDB: ============== END OF LOAD BALANCING =============== 66104.2 LDB: =============== DONE WITH MIGRATION ================ 66104.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66104.6 LDB: Largest compute 280 load 0.041599 is 14.0% of average load 0.298130 LDB: Average compute 0.011298 is 3.8% of average load 0.298130 LDB: TIME 66104.6 LOAD: AVG 0.29813 MAX 0.319898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66104.6 LOAD: AVG 0.29813 MAX 0.319898 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66104.6 LOAD: AVG 0.29813 MAX 0.315682 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66104.6 LDB: =============== DONE WITH MIGRATION ================ 66104.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48551000 241.295 -212.724 124.126 -212.724 448.659 -79.5267 124.126 -79.5267 695.129 GPRESSURE: 48551000 273.654 -227.244 133.421 -103.097 458.783 -51.0039 -50.6384 61.1355 658.722 PRESSAVG: 48551000 -67.2106 3.24633 -59.8555 3.24633 32.6068 -37.2036 -59.8555 -37.2036 -8.56073 GPRESSAVG: 48551000 -67.4101 3.42626 -58.0851 4.30329 32.7057 -34.731 -61.6279 -39.7981 -7.66875 TIMING: 48551000 CPU: 66103.2, 0.00883762/step Wall: 66103.2, 0.00883762/step, 3.55714 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48551000 1876.6577 10253.8852 6792.8001 76.2541 -68258.5117 -107.3915 0.0000 0.0000 21988.0497 -27378.2564 310.7242 -49366.3060 -27197.8359 310.2703 461.6944 463.7194 311825.4212 -14.3882 -14.1244 PRESSURE: 48551500 -173.14 -36.5857 124.658 -36.5857 570.431 -186.458 124.658 -186.458 578.978 GPRESSURE: 48551500 -125.214 -31.7135 141.29 100.342 515.886 -344.138 220.265 -233.642 673.031 PRESSAVG: 48551500 19.8675 -20.2405 5.31627 -20.2405 -15.7583 -23.2011 5.31627 -23.2011 -5.72951 GPRESSAVG: 48551500 18.5286 -19.2925 6.11356 -22.0413 -17.8573 -23.6039 6.5568 -24.2223 -5.47271 TIMING: 48551500 CPU: 66107.6, 0.00886661/step Wall: 66107.6, 0.00886661/step, 3.56758 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48551500 1799.9553 10248.2225 6793.4079 81.6797 -67770.5757 -586.8359 0.0000 0.0000 21934.4852 -27499.6609 309.9673 -49434.1461 -27326.6387 309.4914 325.4231 354.5678 310680.1697 -0.5401 -1.6005 PRESSURE: 48552000 278.213 -349.679 427.503 -349.679 -630.393 313.08 427.503 313.08 -580.246 GPRESSURE: 48552000 273.931 -463.844 297.086 -199.366 -512.37 338.42 382.059 209.047 -650.254 PRESSAVG: 48552000 13.8842 -11.0382 55.1189 -11.0382 -8.49741 -27.4587 55.1189 -27.4587 4.92927 GPRESSAVG: 48552000 14.0473 -11.4497 51.4271 -12.2629 -10.1719 -26.3843 54.6981 -27.0246 4.48642 TIMING: 48552000 CPU: 66112.1, 0.00886716/step Wall: 66112.1, 0.00886716/step, 3.56657 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48552000 1903.0946 10413.0622 6870.6319 76.7698 -67649.0223 -757.4917 0.0000 0.0000 22004.9017 -27138.0538 310.9624 -49142.9555 -26966.7438 309.8827 -310.8086 -296.2312 310854.5698 3.4387 2.7873 PRESSURE: 48552500 188.666 -45.9025 318.119 -45.9025 537.755 -160.314 318.119 -160.314 -38.506 GPRESSURE: 48552500 140.564 63.9208 132.347 24.773 496.166 -107.865 433.056 -184.681 102.323 PRESSAVG: 48552500 -42.6793 -78.7147 65.8666 -78.7147 51.2087 -7.28813 65.8666 -7.28813 -6.36062 GPRESSAVG: 48552500 -42.232 -78.4038 66.8061 -78.1692 52.0226 -6.02493 66.989 -7.31524 -4.00579 TIMING: 48552500 CPU: 66116.5, 0.00888033/step Wall: 66116.5, 0.00888033/step, 3.57063 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48552500 1874.8046 10327.3466 6853.6785 80.5805 -68046.8052 -286.4731 0.0000 0.0000 22106.3380 -27090.5301 312.3958 -49196.8681 -26920.0509 312.1462 229.3051 246.3513 310404.8579 0.7229 1.9283 LDB: ============= START OF LOAD BALANCING ============== 66118.4 LDB: ============== END OF LOAD BALANCING =============== 66118.4 LDB: =============== DONE WITH MIGRATION ================ 66118.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66118.8 LDB: Largest compute 2859 load 0.038299 is 12.8% of average load 0.299963 LDB: Average compute 0.011386 is 3.8% of average load 0.299963 LDB: TIME 66118.8 LOAD: AVG 0.299963 MAX 0.319815 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66118.8 LOAD: AVG 0.299963 MAX 0.319815 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66118.8 LOAD: AVG 0.299963 MAX 0.317117 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66118.8 LDB: =============== DONE WITH MIGRATION ================ 66118.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48553000 302.562 296.85 -364.813 296.85 -592.261 307.583 -364.813 307.583 626.742 GPRESSURE: 48553000 371.937 247.371 -475.594 170.048 -458.29 337.56 -353.657 119.059 566.3 PRESSAVG: 48553000 6.87662 -16.8997 32.4294 -16.8997 -38.8231 53.5902 32.4294 53.5902 32.2233 GPRESSAVG: 48553000 6.99686 -20.5079 33.816 -15.86 -37.1706 50.31 26.8419 54.3396 29.7255 TIMING: 48553000 CPU: 66121, 0.00892121/step Wall: 66121, 0.0089212/step, 3.58583 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48553000 1910.7590 10373.5178 6852.1114 92.2206 -67571.8970 -731.9492 0.0000 0.0000 21757.2302 -27318.0073 307.4624 -49075.2375 -27148.8441 310.7720 112.3473 159.9820 311071.1804 0.0923 -0.1494 PRESSURE: 48553500 -135.572 66.8073 -21.4647 66.8073 409.395 323.29 -21.4647 323.29 340.104 GPRESSURE: 48553500 -192.628 -101.96 5.97046 72.638 444.155 319.94 36.8838 233.703 441.615 PRESSAVG: 48553500 -20.4662 -50.6677 16.4197 -50.6677 51.0303 27.0837 16.4197 27.0837 -12.4216 GPRESSAVG: 48553500 -21.7389 -49.6534 14.8934 -49.1956 50.3115 27.1746 17.1085 26.4041 -11.5124 TIMING: 48553500 CPU: 66125.4, 0.00892256/step Wall: 66125.4, 0.00892256/step, 3.58514 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48553500 1857.4376 10282.5563 6852.8071 86.3245 -67425.6682 -813.7910 0.0000 0.0000 21988.3294 -27172.0044 310.7282 -49160.3337 -26997.5109 310.1630 204.6424 231.0474 309861.2974 6.0475 5.6867 PRESSURE: 48554000 -286.778 -183.368 125.537 -183.368 290.785 189.064 125.537 189.064 2.25629 GPRESSURE: 48554000 -195.27 -136.833 98.2816 -183.685 291.489 182.007 138.026 68.8879 15.8926 PRESSAVG: 48554000 -44.8047 -65.641 42.3693 -65.641 91.3339 -25.1901 42.3693 -25.1901 5.00347 GPRESSAVG: 48554000 -44.4985 -63.9575 42.9705 -68.2986 89.9961 -24.8769 42.9078 -23.7488 4.17628 TIMING: 48554000 CPU: 66129.8, 0.00882903/step Wall: 66129.8, 0.00882904/step, 3.54633 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48554000 1849.7735 10258.8714 6846.3684 86.0714 -67395.8296 -669.9181 0.0000 0.0000 21876.1277 -27148.5354 309.1426 -49024.6630 -26977.1147 310.2925 2.0878 37.3703 310657.4449 17.1775 16.5580 LDB: ============= START OF LOAD BALANCING ============== 66132.7 LDB: ============== END OF LOAD BALANCING =============== 66132.7 LDB: =============== DONE WITH MIGRATION ================ 66132.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66133 LDB: Largest compute 280 load 0.040765 is 13.6% of average load 0.299428 LDB: Average compute 0.011331 is 3.8% of average load 0.299428 LDB: TIME 66133 LOAD: AVG 0.299428 MAX 0.324744 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66133 LOAD: AVG 0.299428 MAX 0.324744 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66133 LOAD: AVG 0.299428 MAX 0.317332 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66133 LDB: =============== DONE WITH MIGRATION ================ 66133 Info: useSync: 1 useProxySync: 0 PRESSURE: 48554500 211.189 -281.668 -503.059 -281.668 11.9535 322.291 -503.059 322.291 -68.0924 GPRESSURE: 48554500 171.846 -122.152 -477.538 -348.068 54.6261 409.387 -407.424 223.02 -44.1435 PRESSAVG: 48554500 -19.419 -47.0566 1.0691 -47.0566 61.2268 8.72722 1.0691 8.72722 -14.9303 GPRESSAVG: 48554500 -21.2254 -46.9827 0.576164 -45.8483 62.8086 10.6201 1.12333 8.17332 -14.4334 TIMING: 48554500 CPU: 66134.3, 0.00883782/step Wall: 66134.3, 0.00883782/step, 3.54863 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48554500 1827.4231 10414.9897 6844.4628 77.6181 -67378.9142 -828.5433 0.0000 0.0000 21829.7966 -27213.1670 308.4879 -49042.9636 -27047.0233 309.5589 51.6832 60.7761 310162.4414 8.9592 9.0499 WRITING COORDINATES TO DCD FILE AT STEP 48555000 WRITING COORDINATES TO RESTART FILE AT STEP 48555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48555000 245.41 -49.9015 147.984 -49.9015 78.872 -185.725 147.984 -185.725 428.898 GPRESSURE: 48555000 316.515 47.0419 218.74 -259.875 135.667 -174.104 -53.7251 -284.109 368.471 PRESSAVG: 48555000 -29.9491 -57.0706 34.607 -57.0706 54.052 15.3372 34.607 15.3372 -0.568247 GPRESSAVG: 48555000 -28.7449 -57.4267 32.3356 -55.7951 53.2731 13.925 36.0826 15.9148 -0.159761 TIMING: 48555000 CPU: 66138.7, 0.00893817/step Wall: 66138.7, 0.00893817/step, 3.58768 hours remaining, 3763.390625 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: 48555000 1826.6534 10428.3093 6827.9882 88.2254 -67508.9623 -705.8949 0.0000 0.0000 21892.7311 -27150.9499 309.3772 -49043.6810 -26979.8406 309.9422 251.0601 273.5507 311044.2560 7.8449 8.1228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48555000 PRESSURE: 48555500 -140.608 -286.984 208.506 -286.984 -214.419 316.59 208.506 316.59 527.705 GPRESSURE: 48555500 -154.151 -199.74 245.512 -138.41 -163.036 102.431 71.3598 247.142 561.32 PRESSAVG: 48555500 42.1931 -125.361 24.9899 -125.361 -31.6631 -33.2575 24.9899 -33.2575 30.5195 GPRESSAVG: 48555500 42.5909 -126.304 25.3978 -127.809 -30.9503 -33.5791 25.7126 -33.2268 30.3927 TIMING: 48555500 CPU: 66143.2, 0.0089464/step Wall: 66143.2, 0.0089464/step, 3.58974 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48555500 1901.9043 10312.0562 6828.3024 95.0983 -67374.7805 -737.5531 0.0000 0.0000 22036.5370 -26938.4356 311.4094 -48974.9726 -26766.4577 310.6718 57.5595 81.3775 310220.2301 13.6831 14.0111 LDB: ============= START OF LOAD BALANCING ============== 66146.9 LDB: ============== END OF LOAD BALANCING =============== 66146.9 LDB: =============== DONE WITH MIGRATION ================ 66146.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66147.3 LDB: Largest compute 280 load 0.042290 is 14.1% of average load 0.298960 LDB: Average compute 0.011337 is 3.8% of average load 0.298960 LDB: TIME 66147.3 LOAD: AVG 0.29896 MAX 0.332199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66147.3 LOAD: AVG 0.29896 MAX 0.332199 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66147.3 LOAD: AVG 0.29896 MAX 0.316409 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66147.3 LDB: =============== DONE WITH MIGRATION ================ 66147.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48556000 270.745 86.7832 285.383 86.7832 -587.702 -148.409 285.383 -148.409 -90.764 GPRESSURE: 48556000 205.617 174.973 253.219 8.46801 -394.546 -149.769 388.728 -186.389 -91.1518 PRESSAVG: 48556000 7.18893 -96.8695 -19.0882 -96.8695 -13.9184 41.868 -19.0882 41.868 6.06724 GPRESSAVG: 48556000 7.35577 -97.8149 -19.4397 -97.7355 -14.4725 40.4206 -17.4383 41.77 7.32218 TIMING: 48556000 CPU: 66147.7, 0.00892659/step Wall: 66147.7, 0.0089266/step, 3.58056 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48556000 1905.3942 10373.1429 6830.2287 95.3212 -67594.4271 -650.1240 0.0000 0.0000 21915.7896 -27124.6744 309.7031 -49040.4640 -26958.9975 310.6230 -135.9070 -93.3602 310804.2484 -0.2207 0.0685 PRESSURE: 48556500 264.903 140.538 98.6878 140.538 515.975 -276.684 98.6878 -276.684 -5.3164 GPRESSURE: 48556500 346.545 109.633 208.589 260.928 480.44 -276.436 64.8913 -165.319 108.824 PRESSAVG: 48556500 -23.0976 -37.7272 40.3643 -37.7272 -5.48836 -3.16923 40.3643 -3.16923 14.0152 GPRESSAVG: 48556500 -23.283 -37.7441 41.0572 -38.3096 -5.70544 -2.11947 39.1073 -2.91909 14.3487 TIMING: 48556500 CPU: 66152.1, 0.00890872/step Wall: 66152.1, 0.00890872/step, 3.57215 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48556500 1845.7187 10308.1640 6885.5900 82.8647 -67573.6291 -680.3752 0.0000 0.0000 21937.0274 -27194.6395 310.0032 -49131.6669 -27018.9660 310.4073 258.5206 311.9364 309738.2440 -4.8569 -4.8799 PRESSURE: 48557000 -380.87 -183.977 -434.715 -183.977 -1330.59 86.3884 -434.715 86.3884 -238.518 GPRESSURE: 48557000 -170.968 -140.367 -458.97 -222.208 -1213.91 28.8322 -357.316 82.5957 -439.264 PRESSAVG: 48557000 -9.71332 -74.1224 -3.53583 -74.1224 7.30509 69.0364 -3.53583 69.0364 -3.53745 GPRESSAVG: 48557000 -9.97861 -75.554 -5.52217 -73.6764 7.93455 67.6079 -2.34161 67.1674 -6.2984 TIMING: 48557000 CPU: 66156.5, 0.00885517/step Wall: 66156.5, 0.00885517/step, 3.54945 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48557000 1879.1324 10327.7143 6817.3671 88.4908 -67425.9984 -781.7287 0.0000 0.0000 21905.5963 -27189.4263 309.5590 -49095.0226 -27009.9209 309.4341 -649.9915 -608.0488 310603.9168 -1.9819 -2.7808 LDB: ============= START OF LOAD BALANCING ============== 66161.2 LDB: ============== END OF LOAD BALANCING =============== 66161.2 LDB: =============== DONE WITH MIGRATION ================ 66161.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66161.5 LDB: Largest compute 280 load 0.041152 is 13.7% of average load 0.300204 LDB: Average compute 0.011334 is 3.8% of average load 0.300204 LDB: TIME 66161.5 LOAD: AVG 0.300204 MAX 0.324457 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66161.5 LOAD: AVG 0.300204 MAX 0.324457 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66161.5 LOAD: AVG 0.300204 MAX 0.318072 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66161.5 LDB: =============== DONE WITH MIGRATION ================ 66161.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48557500 33.851 70.6215 -358.56 70.6215 -283.675 -77.4693 -358.56 -77.4693 53.0825 GPRESSURE: 48557500 -7.40904 -13.9346 -234.277 109.373 -183.816 -36.6052 -239.727 7.44161 53.5614 PRESSAVG: 48557500 48.3984 -21.3465 25.2248 -21.3465 -30.5956 5.53277 25.2248 5.53277 13.6801 GPRESSAVG: 48557500 46.9406 -24.3656 26.2748 -19.8784 -31.4664 7.37956 25.2712 8.61167 14.7103 TIMING: 48557500 CPU: 66161, 0.00892005/step Wall: 66161, 0.00892005/step, 3.57421 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48557500 1811.0632 10373.1798 6863.8619 91.9482 -67579.4871 -618.4421 0.0000 0.0000 21866.9991 -27190.8771 309.0136 -49057.8762 -27017.4545 309.6821 -65.5805 -45.8879 312644.2366 10.4943 10.0615 PRESSURE: 48558000 141.466 -41.6227 -71.8177 -41.6227 -11.361 109.871 -71.8177 109.871 196.634 GPRESSURE: 48558000 101.173 94.9247 -1.18189 -7.11385 69.7729 79.1221 -190.046 47.3874 163.181 PRESSAVG: 48558000 69.9124 -47.6847 -26.406 -47.6847 -84.7493 3.79607 -26.406 3.79607 -0.840216 GPRESSAVG: 48558000 70.6039 -49.0637 -24.1513 -44.62 -83.9923 3.16597 -24.869 1.70686 -2.82169 TIMING: 48558000 CPU: 66165.4, 0.00887235/step Wall: 66165.4, 0.00887235/step, 3.55387 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48558000 1880.9392 10201.9555 6850.7873 72.4447 -67612.3591 -552.0640 0.0000 0.0000 21923.6892 -27234.6072 309.8147 -49158.2963 -27060.7549 310.0436 108.9130 111.3758 311003.5913 -5.2257 -5.4034 PRESSURE: 48558500 238.417 -164.764 -69.2436 -164.764 689.39 -105.504 -69.2436 -105.504 57.4472 GPRESSURE: 48558500 274.385 -137.993 37.4948 -266.115 742.558 -64.1231 -203.863 124.435 -12.8368 PRESSAVG: 48558500 -1.67755 -5.64611 -17.6967 -5.64611 -23.9727 -25.7065 -17.6967 -25.7065 -11.6306 GPRESSAVG: 48558500 0.116458 -5.31284 -17.9562 -7.2117 -23.0367 -26.2646 -17.5311 -24.3432 -13.1915 TIMING: 48558500 CPU: 66169.9, 0.00885724/step Wall: 66169.9, 0.00885724/step, 3.54659 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48558500 1851.8010 10396.0398 6827.9730 83.2066 -68020.5928 -505.6705 0.0000 0.0000 21970.1867 -27397.0562 310.4718 -49367.2430 -27221.3538 309.8684 328.4182 334.7021 310219.5713 -12.4269 -12.0372 LDB: ============= START OF LOAD BALANCING ============== 66175.4 LDB: ============== END OF LOAD BALANCING =============== 66175.4 LDB: =============== DONE WITH MIGRATION ================ 66175.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66175.7 LDB: Largest compute 280 load 0.045825 is 15.4% of average load 0.298498 LDB: Average compute 0.011343 is 3.8% of average load 0.298498 LDB: TIME 66175.7 LOAD: AVG 0.298498 MAX 0.329531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66175.7 LOAD: AVG 0.298498 MAX 0.329531 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66175.7 LOAD: AVG 0.298498 MAX 0.316222 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66175.7 LDB: =============== DONE WITH MIGRATION ================ 66175.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48559000 -32.3834 -22.3379 214.999 -22.3379 261.159 185.432 214.999 185.432 -2.31976 GPRESSURE: 48559000 182.127 -54.0953 220.703 4.89423 47.705 296.928 166.752 259.142 99.2779 PRESSAVG: 48559000 28.2141 7.59606 23.9712 7.59606 25.5038 -42.0549 23.9712 -42.0549 -15.0239 GPRESSAVG: 48559000 29.4357 6.19379 22.7961 9.33548 25.1398 -43.2595 23.4116 -40.9974 -12.6508 TIMING: 48559000 CPU: 66174.3, 0.0088829/step Wall: 66174.3, 0.0088829/step, 3.55563 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48559000 1880.3386 10250.3939 6788.5350 82.8845 -67890.0362 -470.6466 0.0000 0.0000 21961.1595 -27397.3713 310.3442 -49358.5308 -27218.3086 309.3680 75.4853 109.7032 310764.2599 12.8980 13.9749 PRESSURE: 48559500 -169.649 -198.803 149.885 -198.803 -124.112 329.482 149.885 329.482 760.307 GPRESSURE: 48559500 -167.987 -247.424 165.565 -170.391 93.9123 237.167 -13.1458 183.242 606.112 PRESSAVG: 48559500 27.2989 -60.4347 17.8761 -60.4347 -86.0846 -93.8233 17.8761 -93.8233 -2.86492 GPRESSAVG: 48559500 26.6833 -61.1281 17.1737 -61.1683 -85.5083 -92.4825 15.2442 -92.4385 -3.90211 TIMING: 48559500 CPU: 66178.7, 0.00879658/step Wall: 66178.7, 0.00879658/step, 3.51985 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48559500 1844.3106 10380.8459 6840.2835 80.1066 -67733.4245 -682.9264 0.0000 0.0000 21989.1636 -27281.6408 310.7400 -49270.8044 -27099.6044 309.1962 155.5153 177.3456 312306.1775 -20.5502 -20.9090 WRITING COORDINATES TO DCD FILE AT STEP 48560000 WRITING COORDINATES TO RESTART FILE AT STEP 48560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48560000 -9.68341 -109.489 79.6204 -109.489 -377.813 -95.2665 79.6204 -95.2665 120.522 GPRESSURE: 48560000 151.774 47.2605 154.204 -338.079 -346.761 -176.616 120.243 -161.721 13.8414 PRESSAVG: 48560000 -6.62577 -12.7765 -76.7303 -12.7765 4.50459 -31.7393 -76.7303 -31.7393 19.2394 GPRESSAVG: 48560000 -7.23888 -12.3068 -76.5227 -14.3873 3.18725 -32.9654 -74.7901 -31.6593 17.3543 TIMING: 48560000 CPU: 66183.1, 0.00880829/step Wall: 66183.1, 0.00880829/step, 3.52332 hours remaining, 3763.390625 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: 48560000 1871.9279 10275.4085 6869.2392 78.8781 -67897.1485 -526.0923 0.0000 0.0000 21962.0635 -27365.7236 310.3570 -49327.7872 -27196.7493 309.5058 -88.9917 -60.3815 311221.2260 5.7061 4.4342 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48560000 PRESSURE: 48560500 439.579 389.717 -344.613 389.717 315.615 -46.6074 -344.613 -46.6074 -134.117 GPRESSURE: 48560500 524.042 343.158 -374.986 155.731 68.2508 -187.303 -270.363 -116.129 54.0019 PRESSAVG: 48560500 -3.52279 -1.55231 -36.3044 -1.55231 -3.24272 -79.1848 -36.3044 -79.1848 -28.9335 GPRESSAVG: 48560500 -4.43256 -2.77226 -34.5689 0.0622495 -3.93602 -79.2262 -36.3212 -78.8383 -27.4781 TIMING: 48560500 CPU: 66187.5, 0.00883225/step Wall: 66187.5, 0.00883225/step, 3.53167 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48560500 1875.2195 10278.0883 6837.0784 77.2507 -67788.6887 -545.7963 0.0000 0.0000 21911.0140 -27355.8341 309.6356 -49266.8482 -27189.5401 310.1774 207.0257 215.4317 311381.0994 -11.8997 -11.9489 LDB: ============= START OF LOAD BALANCING ============== 66189.5 LDB: ============== END OF LOAD BALANCING =============== 66189.5 LDB: =============== DONE WITH MIGRATION ================ 66189.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66189.8 LDB: Largest compute 280 load 0.040981 is 13.7% of average load 0.299065 LDB: Average compute 0.011318 is 3.8% of average load 0.299065 LDB: TIME 66189.8 LOAD: AVG 0.299065 MAX 0.331296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66189.8 LOAD: AVG 0.299065 MAX 0.331296 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66189.8 LOAD: AVG 0.299065 MAX 0.316577 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66189.8 LDB: =============== DONE WITH MIGRATION ================ 66189.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48561000 499.481 -271.374 -12.0041 -271.374 708.486 346.81 -12.0041 346.81 412.926 GPRESSURE: 48561000 498.852 -358.914 75.9192 -167.006 662.461 125.81 -97.9096 214.476 487.22 PRESSAVG: 48561000 57.4258 36.8094 45.0977 36.8094 6.08233 14.8091 45.0977 14.8091 36.107 GPRESSAVG: 48561000 56.8578 36.7589 42.4822 36.0451 6.20061 15.106 46.3764 13.8364 35.9997 TIMING: 48561000 CPU: 66192, 0.00885254/step Wall: 66192, 0.00885255/step, 3.53856 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48561000 1857.5101 10409.0279 6830.3965 96.6580 -67628.6075 -656.0278 0.0000 0.0000 21981.7556 -27109.2872 310.6353 -49091.0428 -26936.2679 309.2797 540.2975 549.5110 310613.2067 33.2050 33.0194 PRESSURE: 48561500 -43.2749 -27.4123 161.758 -27.4123 145.912 -54.3566 161.758 -54.3566 595.641 GPRESSURE: 48561500 37.5901 -178.35 128.729 19.9676 234.789 10.9419 95.8259 -139.298 452.147 PRESSAVG: 48561500 72.9244 -6.34378 13.9079 -6.34378 38.6458 -6.15591 13.9079 -6.15591 12.1723 GPRESSAVG: 48561500 72.2049 -5.28431 15.5126 -5.79402 37.5526 -5.86123 15.0182 -7.57327 11.1942 TIMING: 48561500 CPU: 66196.4, 0.00881854/step Wall: 66196.4, 0.00881854/step, 3.52374 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48561500 1899.2648 10399.6395 6834.7837 100.8904 -67439.1562 -799.1455 0.0000 0.0000 22132.5283 -26871.1950 312.7659 -49003.7233 -26694.2234 311.0936 232.7591 241.5087 310406.6452 41.2475 40.3172 PRESSURE: 48562000 35.7957 -72.8708 382.227 -72.8708 113.106 -175.641 382.227 -175.641 397.162 GPRESSURE: 48562000 91.4122 56.9069 236.096 -176.495 14.1816 -240.447 246.762 35.824 428.406 PRESSAVG: 48562000 38.5235 -36.9494 -12.6642 -36.9494 -10.9526 1.60947 -12.6642 1.60947 30.7535 GPRESSAVG: 48562000 39.4395 -36.0602 -12.5647 -37.6652 -12.0323 1.53522 -11.7354 2.8173 31.0481 TIMING: 48562000 CPU: 66200.8, 0.00884693/step Wall: 66200.8, 0.00884693/step, 3.53386 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48562000 1917.1049 10410.9989 6837.3782 80.1760 -67520.5798 -747.1953 0.0000 0.0000 21940.0928 -27082.0243 310.0465 -49022.1171 -26919.0523 311.1999 182.0211 177.9999 311112.1478 19.4415 19.4851 LDB: ============= START OF LOAD BALANCING ============== 66203.6 LDB: ============== END OF LOAD BALANCING =============== 66203.6 LDB: =============== DONE WITH MIGRATION ================ 66203.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66204 LDB: Largest compute 280 load 0.045387 is 15.1% of average load 0.300468 LDB: Average compute 0.011366 is 3.8% of average load 0.300468 LDB: TIME 66204 LOAD: AVG 0.300468 MAX 0.33003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66204 LOAD: AVG 0.300468 MAX 0.33003 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66204 LOAD: AVG 0.300468 MAX 0.318004 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66204 LDB: =============== DONE WITH MIGRATION ================ 66204 Info: useSync: 1 useProxySync: 0 PRESSURE: 48562500 314.583 154.7 -398.057 154.7 719.76 0.974216 -398.057 0.974216 122.508 GPRESSURE: 48562500 626.375 118.192 -332.172 -27.4447 494.623 -119.653 -229.042 -144.997 23.7609 PRESSAVG: 48562500 60.5672 -7.08191 21.7983 -7.08191 -92.1737 29.342 21.7983 29.342 -13.8322 GPRESSAVG: 48562500 59.7674 -5.21539 22.2908 -7.31637 -92.0447 28.6784 19.5951 30.9078 -13.8303 TIMING: 48562500 CPU: 66205.2, 0.00887731/step Wall: 66205.2, 0.00887731/step, 3.54476 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48562500 1857.9746 10334.1402 6852.0773 85.7861 -67647.2942 -567.9497 0.0000 0.0000 22128.6417 -26956.6240 312.7110 -49085.2657 -26777.9093 311.2616 385.6170 381.5863 310958.0703 -15.1462 -15.3692 PRESSURE: 48563000 -167.732 122.807 -180.688 122.807 -143.242 -75.9949 -180.688 -75.9949 -481.893 GPRESSURE: 48563000 -166.165 229.773 -168.856 -1.90845 -20.6696 135.339 -127.825 -82.8372 -569.358 PRESSAVG: 48563000 49.834 -0.372537 33.8803 -0.372537 -50.2892 -23.7203 33.8803 -23.7203 -15.4107 GPRESSAVG: 48563000 49.4973 -0.0727721 33.9471 -0.143839 -52.9473 -23.8994 33.5368 -24.0866 -14.5974 TIMING: 48563000 CPU: 66209.6, 0.00884158/step Wall: 66209.6, 0.00884158/step, 3.52926 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48563000 1870.7061 10341.2616 6852.2021 87.1723 -67615.6047 -697.2893 0.0000 0.0000 21855.0508 -27306.5010 308.8448 -49161.5518 -27140.1054 309.9984 -264.2889 -252.0642 313083.8425 -5.2886 -6.0158 PRESSURE: 48563500 -234.574 -55.6211 -212.026 -55.6211 112.183 -279.164 -212.026 -279.164 401.523 GPRESSURE: 48563500 -44.2229 17.2917 -139.808 44.2145 -131.689 -281.902 -262.779 -94.6503 520.151 PRESSAVG: 48563500 53.7446 -0.445722 -1.27556 -0.445722 -47.7389 25.2678 -1.27556 25.2678 -9.595 GPRESSAVG: 48563500 56.5317 -1.51589 -2.89989 -2.58447 -51.0611 24.7166 -3.32304 24.1199 -9.69878 TIMING: 48563500 CPU: 66214.1, 0.00883613/step Wall: 66214.1, 0.00883614/step, 3.52586 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48563500 1919.8287 10340.1920 6828.9069 79.0407 -67855.1335 -424.2468 0.0000 0.0000 22008.8175 -27102.5945 311.0177 -49111.4120 -26931.8823 309.1727 93.0442 114.7464 313495.7738 -1.1964 -1.4094 LDB: ============= START OF LOAD BALANCING ============== 66217.8 LDB: ============== END OF LOAD BALANCING =============== 66217.8 LDB: =============== DONE WITH MIGRATION ================ 66217.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66218.1 LDB: Largest compute 280 load 0.043203 is 14.4% of average load 0.299328 LDB: Average compute 0.011312 is 3.8% of average load 0.299328 LDB: TIME 66218.1 LOAD: AVG 0.299328 MAX 0.323614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66218.1 LOAD: AVG 0.299328 MAX 0.323614 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66218.1 LOAD: AVG 0.299328 MAX 0.315509 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66218.1 LDB: =============== DONE WITH MIGRATION ================ 66218.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48564000 423.014 67.773 -158.133 67.773 -800.732 -285.944 -158.133 -285.944 289.357 GPRESSURE: 48564000 383.242 185.242 -96.3418 60.5921 -770.274 -208.562 -184.098 -262.159 353.061 PRESSAVG: 48564000 -8.44474 31.6108 4.07456 31.6108 2.17831 -7.46332 4.07456 -7.46332 -5.04277 GPRESSAVG: 48564000 -7.12076 31.7873 3.094 31.9646 2.22741 -6.65201 3.51509 -8.28992 -3.74482 TIMING: 48564000 CPU: 66218.5, 0.00885817/step Wall: 66218.5, 0.00885817/step, 3.53342 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48564000 1881.6185 10252.0917 6876.9267 91.6470 -68050.9441 -404.9386 0.0000 0.0000 21993.4297 -27360.1691 310.8003 -49353.5988 -27184.3701 310.0099 -29.4539 -11.3236 311774.9928 -3.7697 -2.8794 PRESSURE: 48564500 -163.369 -38.0997 -126.444 -38.0997 379.193 -41.1807 -126.444 -41.1807 580.442 GPRESSURE: 48564500 -92.2719 123.41 -58.503 -139.2 390 -43.7808 -54.3339 33.4355 629.103 PRESSAVG: 48564500 13.815 -2.75232 0.617221 -2.75232 -35.0019 -52.274 0.617221 -52.274 16.7374 GPRESSAVG: 48564500 13.393 -5.26066 0.945251 -4.02846 -34.8124 -53.6626 0.412574 -49.9818 16.7538 TIMING: 48564500 CPU: 66222.9, 0.00881898/step Wall: 66222.9, 0.00881898/step, 3.51657 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48564500 1854.9122 10387.7113 6893.6322 95.5743 -67698.2158 -517.0642 0.0000 0.0000 21676.8921 -27306.5579 306.3271 -48983.4499 -27153.8052 308.7371 265.4219 308.9438 312877.1509 -1.4832 -1.5552 WRITING COORDINATES TO DCD FILE AT STEP 48565000 WRITING COORDINATES TO RESTART FILE AT STEP 48565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48565000 215.338 -113.232 309.274 -113.232 652.014 -210.003 309.274 -210.003 -248.383 GPRESSURE: 48565000 244.151 -126.665 238.067 -261.45 650.753 -96.3513 286.399 -228.724 -242.609 PRESSAVG: 48565000 -1.85966 85.3914 40.3851 85.3914 44.2412 -39.2417 40.3851 -39.2417 -12.6268 GPRESSAVG: 48565000 -3.97658 85.3753 41.6741 86.5206 44.6844 -40.883 39.4373 -40.5778 -11.4108 TIMING: 48565000 CPU: 66227.3, 0.00881895/step Wall: 66227.3, 0.00881895/step, 3.51533 hours remaining, 3763.390625 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: 48565000 1806.9690 10315.5826 6900.1722 90.3330 -67868.0200 -470.1467 0.0000 0.0000 21743.5600 -27481.5498 307.2692 -49225.1098 -27311.7190 308.9564 206.3232 217.4315 312604.7069 9.9182 9.7657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48565000 LDB: ============= START OF LOAD BALANCING ============== 66231.9 LDB: ============== END OF LOAD BALANCING =============== 66231.9 LDB: =============== DONE WITH MIGRATION ================ 66231.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66232.3 LDB: Largest compute 280 load 0.046964 is 15.7% of average load 0.300080 LDB: Average compute 0.011377 is 3.8% of average load 0.300080 LDB: TIME 66232.3 LOAD: AVG 0.30008 MAX 0.326377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66232.3 LOAD: AVG 0.30008 MAX 0.326377 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66232.3 LOAD: AVG 0.30008 MAX 0.316758 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66232.3 LDB: =============== DONE WITH MIGRATION ================ 66232.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48565500 23.4453 264.103 91.8067 264.103 150.015 195.575 91.8067 195.575 -6.46029 GPRESSURE: 48565500 62.8817 341.511 132.004 231.692 313.246 225.128 79.4573 126.581 -170.9 PRESSAVG: 48565500 2.76487 27.0754 40.509 27.0754 19.202 46.0486 40.509 46.0486 23.3192 GPRESSAVG: 48565500 2.20589 27.3066 41.125 27.9213 19.4063 46.4546 41.2638 45.5465 20.7028 TIMING: 48565500 CPU: 66231.7, 0.0088546/step Wall: 66231.7, 0.0088546/step, 3.52831 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48565500 1903.1606 10334.0057 6864.7327 98.6827 -67985.8300 -425.4073 0.0000 0.0000 21812.3030 -27398.3527 308.2407 -49210.6557 -27232.1121 310.0632 55.6668 68.4089 310187.9286 15.0954 14.1050 PRESSURE: 48566000 616.578 -85.6607 -110.162 -85.6607 -79.0272 197.743 -110.162 197.743 -372.542 GPRESSURE: 48566000 565.463 -53.1038 -176.518 -103.106 33.6164 208.523 -192.561 180.262 -348.016 PRESSAVG: 48566000 -79.5202 28.2328 -14.4234 28.2328 56.6729 -5.31187 -14.4234 -5.31187 9.54074 GPRESSAVG: 48566000 -78.7185 27.061 -14.8859 26.7129 56.3059 -5.01999 -15.1494 -5.59112 10.745 TIMING: 48566000 CPU: 66236.2, 0.00884042/step Wall: 66236.2, 0.00884042/step, 3.52144 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48566000 1814.2869 10307.0270 6860.6227 83.2327 -67900.3612 -649.8861 0.0000 0.0000 21829.4527 -27655.6254 308.4830 -49485.0780 -27475.3214 309.4699 55.0031 83.6879 311607.6935 -4.4355 -3.8892 PRESSURE: 48566500 -387.846 -294.615 -114.044 -294.615 -410.171 -286.569 -114.044 -286.569 -21.8154 GPRESSURE: 48566500 -330.712 -234.407 -279.193 -458.93 -486.717 -195.33 -127.841 -230.429 41.5086 PRESSAVG: 48566500 10.5078 21.0847 32.8131 21.0847 52.6515 8.62313 32.8131 8.62313 17.1284 GPRESSAVG: 48566500 10.0699 20.6535 32.2289 20.3783 51.4084 9.555 33.9061 8.06468 18.1748 TIMING: 48566500 CPU: 66240.6, 0.00883934/step Wall: 66240.6, 0.00883934/step, 3.51978 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48566500 1860.4173 10421.9810 6821.9616 64.5361 -67710.9845 -697.8633 0.0000 0.0000 22002.2084 -27237.7435 310.9243 -49239.9519 -27061.7148 309.3733 -273.2775 -258.6401 311473.7252 26.7625 26.5510 LDB: ============= START OF LOAD BALANCING ============== 66246 LDB: ============== END OF LOAD BALANCING =============== 66246 LDB: =============== DONE WITH MIGRATION ================ 66246 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66246.4 LDB: Largest compute 280 load 0.042833 is 14.3% of average load 0.299909 LDB: Average compute 0.011368 is 3.8% of average load 0.299909 LDB: TIME 66246.4 LOAD: AVG 0.299909 MAX 0.327661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66246.4 LOAD: AVG 0.299909 MAX 0.327661 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66246.4 LOAD: AVG 0.299909 MAX 0.317513 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66246.4 LDB: =============== DONE WITH MIGRATION ================ 66246.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48567000 -236.541 211.796 223.036 211.796 -442.958 204.377 223.036 204.377 -1231.27 GPRESSURE: 48567000 -280.842 246.449 37.7841 74.0568 -498.081 203.036 400.156 -98.6548 -1162.45 PRESSAVG: 48567000 -35.3081 48.4399 34.3254 48.4399 -35.9828 -37.8413 34.3254 -37.8413 21.3019 GPRESSAVG: 48567000 -34.8618 45.8729 34.6762 50.2385 -36.3162 -38.5325 31.9613 -37.4966 20.9288 TIMING: 48567000 CPU: 66245, 0.00885374/step Wall: 66245, 0.00885374/step, 3.52428 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48567000 1858.2265 10223.4062 6885.4269 84.6933 -67752.5274 -587.6210 0.0000 0.0000 22108.7392 -27179.6562 312.4298 -49288.3954 -27005.4412 310.2813 -636.9224 -647.1231 310950.9346 -16.6630 -16.7498 PRESSURE: 48567500 480.529 13.0117 -152.279 13.0117 374.483 -236.356 -152.279 -236.356 -931.483 GPRESSURE: 48567500 473.556 168.66 -107.458 -51.3431 277.84 -208.067 -95.8961 17.5351 -807.253 PRESSAVG: 48567500 16.1733 24.0881 -47.786 24.0881 -9.86974 2.70237 -47.786 2.70237 -6.69277 GPRESSAVG: 48567500 15.2099 26.2536 -48.2393 24.1976 -10.8373 4.89866 -46.715 1.63994 -6.30552 TIMING: 48567500 CPU: 66249.4, 0.00881225/step Wall: 66249.4, 0.00881225/step, 3.50654 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48567500 1857.3005 10266.8894 6840.5693 93.3052 -67776.9812 -547.3677 0.0000 0.0000 22029.6106 -27236.6738 311.3116 -49266.2844 -27057.7618 310.1583 -25.4903 -18.6189 310940.9661 -0.1297 -0.6443 PRESSURE: 48568000 127.67 -541.252 -307.854 -541.252 -314.748 -133.029 -307.854 -133.029 -131.681 GPRESSURE: 48568000 257.534 -213.236 -219.868 -437.545 -254.326 162.074 -141.104 -237.268 -263.346 PRESSAVG: 48568000 29.205 -7.96106 34.3522 -7.96106 48.3408 68.7678 34.3522 68.7678 4.9835 GPRESSAVG: 48568000 30.0431 -5.307 36.2305 -7.88602 48.9355 67.7627 35.186 70.0033 3.6524 TIMING: 48568000 CPU: 66253.8, 0.00880297/step Wall: 66253.8, 0.00880297/step, 3.50162 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48568000 1923.0911 10324.8571 6874.5836 74.4863 -67474.1329 -745.4767 0.0000 0.0000 22023.1413 -26999.4501 311.2201 -49022.5915 -26842.1583 309.8924 -106.2531 -86.7126 311659.0901 27.5098 27.5437 PRESSURE: 48568500 -629.441 -9.62048 27.6734 -9.62048 15.2518 -245.016 27.6734 -245.016 -1358.59 GPRESSURE: 48568500 -615.099 179.935 197.997 -41.8405 -20.9966 -163.788 96.0738 -201.786 -1293.92 PRESSAVG: 48568500 10.2099 80.0663 25.4606 80.0663 22.6059 10.8747 25.4606 10.8747 -7.74912 GPRESSAVG: 48568500 9.49406 80.3077 25.7736 81.8796 21.8356 10.3721 25.865 12.4345 -7.65901 TIMING: 48568500 CPU: 66258.2, 0.00884614/step Wall: 66258.2, 0.00884614/step, 3.51757 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48568500 1925.4982 10391.6062 6850.6962 87.7204 -67607.1373 -736.0756 0.0000 0.0000 21817.4732 -27270.2188 308.3137 -49087.6920 -27094.8569 310.4075 -657.5931 -643.3377 311328.5219 8.3556 7.8902 LDB: ============= START OF LOAD BALANCING ============== 66260.2 LDB: ============== END OF LOAD BALANCING =============== 66260.2 LDB: =============== DONE WITH MIGRATION ================ 66260.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66260.5 LDB: Largest compute 280 load 0.045411 is 15.1% of average load 0.299758 LDB: Average compute 0.011354 is 3.8% of average load 0.299758 LDB: TIME 66260.5 LOAD: AVG 0.299758 MAX 0.326126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66260.5 LOAD: AVG 0.299758 MAX 0.326126 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66260.5 LOAD: AVG 0.299758 MAX 0.317167 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66260.5 LDB: =============== DONE WITH MIGRATION ================ 66260.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48569000 -771.206 470.217 -288.577 470.217 -413.054 159.953 -288.577 159.953 -457.966 GPRESSURE: 48569000 -797.852 369.368 -293.035 502.49 -477.848 246.81 -221.541 105.537 -343.849 PRESSAVG: 48569000 -85.3979 59.0643 -25.5426 59.0643 33.7568 -18.1318 -25.5426 -18.1318 -15.6187 GPRESSAVG: 48569000 -85.7757 58.3209 -24.0572 58.8632 35.197 -18.6594 -25.7823 -19.0277 -16.9865 TIMING: 48569000 CPU: 66262.7, 0.00887583/step Wall: 66262.7, 0.00887583/step, 3.52814 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48569000 1910.7357 10396.4495 6805.0823 72.8864 -67750.5958 -539.5432 0.0000 0.0000 21989.0225 -27115.9625 310.7380 -49104.9850 -26948.6696 309.7968 -547.4092 -539.8498 312360.0830 -22.4199 -22.5218 PRESSURE: 48569500 -189.003 383.112 58.7302 383.112 15.8635 -53.003 58.7302 -53.003 -689.266 GPRESSURE: 48569500 -311.234 142.987 293.307 492.14 -58.2528 -167.979 2.41863 -257.918 -429.006 PRESSAVG: 48569500 3.07228 2.76434 -57.805 2.76434 -21.5341 -6.54624 -57.805 -6.54624 -27.9175 GPRESSAVG: 48569500 2.49487 2.24 -59.7137 3.34525 -21.4022 -7.42104 -57.4572 -6.91858 -27.3129 TIMING: 48569500 CPU: 66267.1, 0.00880634/step Wall: 66267.1, 0.00880634/step, 3.4993 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48569500 1878.6161 10363.4847 6836.2960 79.1524 -67647.2912 -575.2303 0.0000 0.0000 21734.6534 -27330.3190 307.1434 -49064.9723 -27161.3887 310.2584 -287.4685 -266.1641 312322.8255 -15.4598 -15.4068 WRITING COORDINATES TO DCD FILE AT STEP 48570000 WRITING COORDINATES TO RESTART FILE AT STEP 48570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48570000 -139.992 -76.6427 445.378 -76.6427 -152.851 18.8253 445.378 18.8253 -3.73519 GPRESSURE: 48570000 -39.3355 110.699 125.651 -17.4615 -140.346 43.3488 200.132 60.7225 -40.1046 PRESSAVG: 48570000 40.554 69.4948 -0.687521 69.4948 -47.5369 -49.8375 -0.687521 -49.8375 -27.373 GPRESSAVG: 48570000 41.1559 70.4204 -0.239789 68.1237 -48.7145 -49.5268 -0.95847 -49.1534 -27.9446 TIMING: 48570000 CPU: 66271.5, 0.00884103/step Wall: 66271.5, 0.00884103/step, 3.51185 hours remaining, 3763.390625 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: 48570000 1865.1475 10290.0065 6847.2663 95.4823 -67459.2217 -931.9018 0.0000 0.0000 22013.6078 -27279.6131 311.0854 -49293.2209 -27105.5583 309.1685 -98.8594 -73.2620 311526.2031 -11.4520 -11.8344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48570000 LDB: ============= START OF LOAD BALANCING ============== 66274.3 LDB: ============== END OF LOAD BALANCING =============== 66274.3 LDB: =============== DONE WITH MIGRATION ================ 66274.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66274.7 LDB: Largest compute 280 load 0.041399 is 13.8% of average load 0.300365 LDB: Average compute 0.011366 is 3.8% of average load 0.300365 LDB: TIME 66274.7 LOAD: AVG 0.300365 MAX 0.321376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66274.7 LOAD: AVG 0.300365 MAX 0.321376 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66274.7 LOAD: AVG 0.300365 MAX 0.317824 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66274.7 LDB: =============== DONE WITH MIGRATION ================ 66274.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48570500 303.543 329.732 -199.213 329.732 494.968 -455.781 -199.213 -455.781 -138.259 GPRESSURE: 48570500 337.979 136.414 -60.333 239.729 583.78 -402.186 -256.652 -571.229 -167.929 PRESSAVG: 48570500 45.2333 38.0898 -5.13689 38.0898 -48.2036 -3.30016 -5.13689 -3.30016 -16.29 GPRESSAVG: 48570500 44.3366 38.4076 -3.41279 36.4233 -49.8974 -2.26755 -4.10711 -4.03336 -16.3797 TIMING: 48570500 CPU: 66275.9, 0.00882819/step Wall: 66275.9, 0.0088282/step, 3.50553 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48570500 1871.0808 10284.6215 6777.8180 75.6126 -67645.6239 -519.1039 0.0000 0.0000 21776.3511 -27379.2438 307.7326 -49155.5950 -27208.6886 309.5026 220.0839 251.2768 311913.9191 -6.4201 -7.3135 PRESSURE: 48571000 -219.667 -21.0139 30.9659 -21.0139 -128.768 -253.28 30.9659 -253.28 125.234 GPRESSURE: 48571000 -156.276 33.1128 56.1536 -16.4219 -15.0459 -278.658 32.7444 -118.146 49.3774 PRESSAVG: 48571000 12.281 50.5679 -5.14232 50.5679 6.2444 9.09678 -5.14232 9.09678 -12.4165 GPRESSAVG: 48571000 12.4674 50.5021 -4.94336 50.5441 6.6479 8.68731 -6.13734 8.86406 -10.9431 TIMING: 48571000 CPU: 66280.3, 0.00886835/step Wall: 66280.3, 0.00886835/step, 3.52024 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48571000 1899.4488 10460.0243 6847.8782 76.6017 -67756.2508 -612.3720 0.0000 0.0000 21649.3918 -27435.2781 305.9385 -49084.6698 -27272.6400 308.6748 -74.4003 -40.6481 311176.1223 2.0363 2.7241 PRESSURE: 48571500 -245.605 293.787 -42.7738 293.787 -166.432 92.6868 -42.7738 92.6868 413.407 GPRESSURE: 48571500 -227.977 226.707 106.706 509.152 4.14389 -181.666 64.6735 224.571 309.867 PRESSAVG: 48571500 -27.9216 47.9551 -42.4186 47.9551 53.8019 30.4484 -42.4186 30.4484 -10.9976 GPRESSAVG: 48571500 -27.1339 48.7318 -42.5855 48.245 57.4623 28.1751 -43.5642 28.2962 -10.7601 TIMING: 48571500 CPU: 66284.8, 0.00889935/step Wall: 66284.8, 0.00889935/step, 3.53131 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48571500 1811.0696 10407.3080 6795.7470 86.5801 -67628.0647 -601.3340 0.0000 0.0000 21997.4463 -27131.2478 310.8570 -49128.6941 -26957.1069 310.6652 0.4569 28.6778 311928.5030 4.9609 6.5228 LDB: ============= START OF LOAD BALANCING ============== 66288.5 LDB: ============== END OF LOAD BALANCING =============== 66288.5 LDB: =============== DONE WITH MIGRATION ================ 66288.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66288.9 LDB: Largest compute 2535 load 0.039428 is 13.1% of average load 0.300464 LDB: Average compute 0.011325 is 3.8% of average load 0.300464 LDB: TIME 66288.9 LOAD: AVG 0.300464 MAX 0.322492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66288.9 LOAD: AVG 0.300464 MAX 0.322492 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66288.9 LOAD: AVG 0.300464 MAX 0.317967 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66288.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66288.9 PRESSURE: 48572000 483.153 -162.037 268.468 -162.037 69.5105 557.258 268.468 557.258 182.412 GPRESSURE: 48572000 399.274 -199.539 87.6204 -188.501 147.139 436.128 208.094 541.481 143.347 PRESSAVG: 48572000 -20.4929 -15.3988 -9.40786 -15.3988 -5.81421 -12.5361 -9.40786 -12.5361 -15.6397 GPRESSAVG: 48572000 -19.4952 -14.8073 -7.60447 -18.2604 -6.95774 -14.1763 -10.4885 -12.0022 -16.6826 TIMING: 48572000 CPU: 66289.2, 0.00890211/step Wall: 66289.2, 0.00890211/step, 3.53117 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48572000 1848.1882 10397.1821 6795.2928 77.1532 -67706.2434 -490.0692 0.0000 0.0000 22204.7180 -26873.7781 313.7861 -49078.4961 -26705.0901 310.8891 245.0251 229.9197 310005.9232 -13.9823 -14.3785 PRESSURE: 48572500 -518.574 -238.799 16.2064 -238.799 -83.3758 -88.4233 16.2064 -88.4233 241.877 GPRESSURE: 48572500 -459.246 6.60786 18.1093 -92.9325 -93.4308 -211.326 -216.236 -150.573 259.164 PRESSAVG: 48572500 -14.3043 5.07367 7.80197 5.07367 -34.7678 26.5824 7.80197 26.5824 10.3268 GPRESSAVG: 48572500 -13.4916 5.9064 8.25119 6.06287 -36.3865 25.5113 6.76241 28.6519 10.3531 TIMING: 48572500 CPU: 66293.7, 0.00890218/step Wall: 66293.7, 0.00890218/step, 3.52996 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48572500 1875.2792 10392.7925 6797.9649 96.0903 -67511.2330 -736.4055 0.0000 0.0000 21782.0905 -27303.4211 307.8137 -49085.5116 -27135.3817 311.2940 -120.0241 -97.8378 311368.6493 -12.9151 -13.1750 PRESSURE: 48573000 49.0711 239.936 -153.321 239.936 269.717 -25.4036 -153.321 -25.4036 340.152 GPRESSURE: 48573000 128.151 449.959 -102.548 188.716 275.562 15.1321 83.3229 -33.1452 273.118 PRESSAVG: 48573000 -10.8019 21.7874 -4.16422 21.7874 43.2848 46.2775 -4.16422 46.2775 -2.97051 GPRESSAVG: 48573000 -11.3271 21.7488 -4.00825 21.9174 44.3811 47.2582 -5.00165 45.6278 -3.9828 TIMING: 48573000 CPU: 66298.1, 0.00882399/step Wall: 66298.1, 0.00882399/step, 3.49773 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48573000 1860.5800 10384.1483 6834.4149 90.4040 -67923.7552 -493.4819 0.0000 0.0000 22072.7023 -27174.9878 311.9205 -49247.6900 -27008.0179 309.2541 219.6469 225.6105 311061.6135 9.8375 9.6904 LDB: ============= START OF LOAD BALANCING ============== 66302.7 LDB: ============== END OF LOAD BALANCING =============== 66302.7 LDB: =============== DONE WITH MIGRATION ================ 66302.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66303.1 LDB: Largest compute 2548 load 0.039595 is 13.2% of average load 0.299807 LDB: Average compute 0.011374 is 3.8% of average load 0.299807 LDB: TIME 66303.1 LOAD: AVG 0.299807 MAX 0.325835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66303.1 LOAD: AVG 0.299807 MAX 0.325835 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66303.1 LOAD: AVG 0.299807 MAX 0.317762 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66303.1 LDB: =============== DONE WITH MIGRATION ================ 66303.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48573500 -309.164 48.2647 -299.214 48.2647 -164.53 350.489 -299.214 350.489 -44.4936 GPRESSURE: 48573500 -134.391 76.5738 -418.176 107.689 -191.684 393.504 -50.0522 347.923 -137.844 PRESSAVG: 48573500 -14.035 33.0345 -25.0501 33.0345 -25.1365 33.6897 -25.0501 33.6897 -29.1098 GPRESSAVG: 48573500 -13.2751 33.1509 -27.6893 33.8635 -24.8402 36.058 -26.1603 36.2462 -29.5951 TIMING: 48573500 CPU: 66302.6, 0.00893003/step Wall: 66302.6, 0.00893003/step, 3.53852 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48573500 1823.0339 10360.4669 6835.5843 88.3461 -67553.9285 -718.2279 0.0000 0.0000 21996.0212 -27168.7039 310.8369 -49164.7251 -26998.5923 309.5341 -172.7291 -154.6397 311873.1729 -22.7605 -22.5701 PRESSURE: 48574000 381.448 -370.531 -379.104 -370.531 464.574 22.7479 -379.104 22.7479 619.416 GPRESSURE: 48574000 358.69 -169.702 -345.504 -478.315 524.828 -41.7864 -400.16 -95.944 647.881 PRESSAVG: 48574000 -56.0179 42.8956 -31.999 42.8956 23.2702 -16.2829 -31.999 -16.2829 -34.2666 GPRESSAVG: 48574000 -58.0686 43.9507 -31.1014 42.1087 24.0939 -19.5562 -33.4638 -16.7305 -34.8077 TIMING: 48574000 CPU: 66307, 0.00883103/step Wall: 66307, 0.00883103/step, 3.49807 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48574000 1884.4408 10304.1601 6840.5650 80.5951 -67678.8949 -492.0378 0.0000 0.0000 21846.1922 -27214.9794 308.7196 -49061.1717 -27041.0363 310.7432 488.4795 510.4663 311757.8248 -22.3381 -22.9275 PRESSURE: 48574500 222.565 18.4805 21.9137 18.4805 -284.4 78.392 21.9137 78.392 -117.806 GPRESSURE: 48574500 129.682 147.367 87.9169 -139.288 -200.288 68.5741 163.656 7.14542 -61.778 PRESSAVG: 48574500 18.2606 -11.5349 17.3392 -11.5349 20.4875 -18.9259 17.3392 -18.9259 -8.44063 GPRESSAVG: 48574500 17.19 -13.1332 17.1494 -12.5822 19.7204 -17.1884 17.3916 -17.6046 -7.47918 TIMING: 48574500 CPU: 66311.4, 0.00884862/step Wall: 66311.4, 0.00884862/step, 3.50381 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48574500 1873.2567 10367.6837 6860.6099 76.8841 -67792.5214 -496.8787 0.0000 0.0000 21978.9078 -27132.0578 310.5950 -49110.9657 -26964.0803 310.3638 -59.8807 -44.1280 311674.4842 10.1025 9.8104 LDB: ============= START OF LOAD BALANCING ============== 66316.9 LDB: ============== END OF LOAD BALANCING =============== 66316.9 LDB: =============== DONE WITH MIGRATION ================ 66316.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66317.3 LDB: Largest compute 280 load 0.039608 is 13.2% of average load 0.301094 LDB: Average compute 0.011358 is 3.8% of average load 0.301094 LDB: TIME 66317.3 LOAD: AVG 0.301094 MAX 0.31866 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66317.3 LOAD: AVG 0.301094 MAX 0.31866 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66317.3 LOAD: AVG 0.301094 MAX 0.31866 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66317.3 LDB: =============== DONE WITH MIGRATION ================ 66317.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48575000 WRITING COORDINATES TO RESTART FILE AT STEP 48575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48575000 213.886 289.301 -10.8008 289.301 -513.08 208.152 -10.8008 208.152 -474.211 GPRESSURE: 48575000 322.957 211.163 35.4827 40.3929 -569.563 359.565 58.4446 229.025 -457.612 PRESSAVG: 48575000 -53.7386 23.1724 -28.0585 23.1724 52.0464 -91.1836 -28.0585 -91.1836 -34.245 GPRESSAVG: 48575000 -53.8362 21.4933 -27.9941 23.9628 53.1584 -91.4287 -24.1525 -91.3054 -34.4283 TIMING: 48575000 CPU: 66315.9, 0.0089754/step Wall: 66315.9, 0.0089754/step, 3.55276 hours remaining, 3763.390625 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: 48575000 1861.3129 10330.6947 6836.7301 81.6468 -67610.2619 -699.8597 0.0000 0.0000 22112.1181 -27087.6188 312.4775 -49199.7370 -26912.8339 310.3593 -257.8017 -234.7395 310396.1826 -11.9790 -11.7020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48575000 PRESSURE: 48575500 190.041 39.1932 44.6184 39.1932 1198.03 4.49624 44.6184 4.49624 753.62 GPRESSURE: 48575500 272.532 -44.4425 -86.2373 302.773 1211.65 68.8594 -42.5891 -48.8027 747.938 PRESSAVG: 48575500 97.2946 -21.7773 55.8623 -21.7773 -81.3891 8.25105 55.8623 8.25105 -41.8154 GPRESSAVG: 48575500 98.9632 -21.2349 56.7334 -22.0532 -81.1779 8.78695 55.9095 8.30149 -41.4029 TIMING: 48575500 CPU: 66320.3, 0.00885323/step Wall: 66320.3, 0.00885323/step, 3.50317 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48575500 1892.0971 10434.3287 6856.1654 104.0237 -68038.7813 -286.3318 0.0000 0.0000 22075.9482 -26962.5501 311.9664 -49038.4983 -26787.8249 311.7797 713.8961 744.0396 310698.3290 -8.6366 -7.8725 PRESSURE: 48576000 -60.789 211.989 528.641 211.989 599.853 -18.2826 528.641 -18.2826 -92.6707 GPRESSURE: 48576000 -54.4486 147.962 488.933 216.341 420.439 75.6508 489.587 -93.6848 112.678 PRESSAVG: 48576000 4.64459 5.74336 84.6989 5.74336 37.866 50.89 84.6989 50.89 0.979997 GPRESSAVG: 48576000 5.53623 5.06868 84.9077 4.55245 38.0325 52.0129 87.168 50.9195 -0.97968 TIMING: 48576000 CPU: 66324.8, 0.00888788/step Wall: 66324.8, 0.00888787/step, 3.51565 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48576000 1829.0325 10341.3155 6808.3737 89.0659 -67872.7647 -488.4908 0.0000 0.0000 22002.0722 -27291.3958 310.9224 -49293.4679 -27121.5419 310.3158 148.7976 159.5564 312135.7358 14.4968 14.1964 PRESSURE: 48576500 178.625 245.956 33.3043 245.956 529.309 -12.7097 33.3043 -12.7097 214.202 GPRESSURE: 48576500 303.494 194.027 40.8494 118.692 488.679 155.552 69.3882 -301.546 242.377 PRESSAVG: 48576500 -32.5526 -13.2159 47.7247 -13.2159 -15.4412 19.6079 47.7247 19.6079 9.50431 GPRESSAVG: 48576500 -31.8457 -9.86146 46.1327 -13.5239 -13.4183 21.1837 45.498 18.4264 8.63746 TIMING: 48576500 CPU: 66329.2, 0.00890466/step Wall: 66329.2, 0.00890466/step, 3.52105 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48576500 1902.4146 10357.7426 6786.0165 77.7661 -67898.7528 -499.3093 0.0000 0.0000 21933.7457 -27340.3765 309.9568 -49274.1222 -27171.2284 309.4326 307.3786 344.8501 310820.9379 -12.8298 -12.2088 LDB: ============= START OF LOAD BALANCING ============== 66331.2 LDB: ============== END OF LOAD BALANCING =============== 66331.2 LDB: =============== DONE WITH MIGRATION ================ 66331.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66331.5 LDB: Largest compute 280 load 0.043990 is 14.6% of average load 0.300952 LDB: Average compute 0.011359 is 3.8% of average load 0.300952 LDB: TIME 66331.5 LOAD: AVG 0.300952 MAX 0.328075 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66331.5 LOAD: AVG 0.300952 MAX 0.328075 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66331.5 LOAD: AVG 0.300952 MAX 0.318764 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66331.5 LDB: =============== DONE WITH MIGRATION ================ 66331.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48577000 -209.418 281.714 197.84 281.714 -222.288 -259.214 197.84 -259.214 572.159 GPRESSURE: 48577000 -210.368 237.539 176.492 327.506 49.0647 -249.762 77.502 -300.765 395.754 PRESSAVG: 48577000 31.4771 14.5548 6.13248 14.5548 39.5541 -7.0734 6.13248 -7.0734 -28.9132 GPRESSAVG: 48577000 30.8956 14.0014 5.66422 15.7261 40.2202 -9.60494 5.94514 -5.35379 -29.3642 TIMING: 48577000 CPU: 66333.7, 0.00891378/step Wall: 66333.7, 0.00891378/step, 3.52342 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48577000 1875.4469 10344.8057 6907.2861 84.0757 -67684.5242 -551.0969 0.0000 0.0000 22108.8504 -26915.1564 312.4313 -49024.0068 -26748.5170 310.7151 46.8177 78.1506 310208.4734 14.0393 13.9172 PRESSURE: 48577500 -383.25 -298.058 -245.573 -298.058 -165.369 337.889 -245.573 337.889 -117.015 GPRESSURE: 48577500 -316.557 -68.4147 -159.676 -24.2215 -182.071 223.215 -140.841 368.018 -107.994 PRESSAVG: 48577500 38.1433 16.0582 -17.3196 16.0582 38.0685 25.1653 -17.3196 25.1653 -10.0591 GPRESSAVG: 48577500 35.2699 17.1522 -17.4383 16.2748 37.6917 24.0743 -17.2193 25.1785 -8.73892 TIMING: 48577500 CPU: 66338.1, 0.00890351/step Wall: 66338.1, 0.00890351/step, 3.51812 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48577500 1876.2805 10284.5137 6906.1118 96.4308 -67789.3665 -574.8655 0.0000 0.0000 22045.8224 -27155.0729 311.5406 -49200.8953 -26982.7303 310.7931 -221.8781 -202.2074 312388.4399 22.0509 21.4076 PRESSURE: 48578000 -104.303 -242.587 410.471 -242.587 -420.994 156.168 410.471 156.168 4.65443 GPRESSURE: 48578000 -201.46 -259.406 369.861 -281.011 -232.655 17.6421 254.552 209.435 -13.954 PRESSAVG: 48578000 -36.2306 -22.6413 60.0114 -22.6413 2.76707 16.7809 60.0114 16.7809 5.52963 GPRESSAVG: 48578000 -33.8101 -23.479 59.7755 -20.2929 3.09529 15.8005 60.2624 14.9553 6.00416 TIMING: 48578000 CPU: 66342.6, 0.00894106/step Wall: 66342.6, 0.00894106/step, 3.53172 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48578000 1861.5803 10299.9210 6863.7713 85.3004 -67476.3403 -560.0914 0.0000 0.0000 21905.1923 -27020.6664 309.5533 -48925.8587 -26840.4772 310.7915 -173.5476 -149.3565 311655.3256 -9.3113 -8.2369 LDB: ============= START OF LOAD BALANCING ============== 66345.4 LDB: ============== END OF LOAD BALANCING =============== 66345.4 LDB: =============== DONE WITH MIGRATION ================ 66345.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66345.8 LDB: Largest compute 280 load 0.042481 is 14.1% of average load 0.300230 LDB: Average compute 0.011389 is 3.8% of average load 0.300230 LDB: TIME 66345.8 LOAD: AVG 0.30023 MAX 0.322828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66345.8 LOAD: AVG 0.30023 MAX 0.322828 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66345.8 LOAD: AVG 0.30023 MAX 0.31815 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66345.8 LDB: =============== DONE WITH MIGRATION ================ 66345.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48578500 77.5995 -195.527 -25.9866 -195.527 -91.9582 -180.165 -25.9866 -180.165 -179.68 GPRESSURE: 48578500 102.02 -303.703 -56.7051 -101.523 -107.673 -174.812 135.343 -90.7021 -95.1846 PRESSAVG: 48578500 -15.7207 -28.2022 101.949 -28.2022 34.209 -10.0609 101.949 -10.0609 10.9217 GPRESSAVG: 48578500 -18.8327 -27.2744 102.496 -28.1339 33.3182 -9.95744 103.984 -13.7707 10.3489 TIMING: 48578500 CPU: 66347.1, 0.008909/step Wall: 66347.1, 0.008909/step, 3.51782 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48578500 1871.6860 10374.2347 6869.3827 82.0148 -67464.0742 -745.5230 0.0000 0.0000 22063.8387 -26948.4404 311.7952 -49012.2791 -26779.0220 312.1521 -64.6797 -33.6123 310197.0338 9.8033 8.2781 PRESSURE: 48579000 -693.68 -199.888 -22.9927 -199.888 -159.712 41.265 -22.9927 41.265 -680.944 GPRESSURE: 48579000 -594.119 -340.246 47.2124 -139.26 -298.373 44.2052 48.2801 -106.688 -624.406 PRESSAVG: 48579000 -22.1124 -5.57174 -26.6622 -5.57174 37.5353 -18.3526 -26.6622 -18.3526 -10.3007 GPRESSAVG: 48579000 -21.5346 -5.65917 -26.4999 -5.10006 35.4633 -18.5405 -26.2339 -15.2593 -8.84695 TIMING: 48579000 CPU: 66351.5, 0.00892518/step Wall: 66351.5, 0.00892518/step, 3.52297 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48579000 1912.9044 10419.6820 6900.0761 78.5553 -67379.9376 -818.0876 0.0000 0.0000 21962.5817 -26924.2257 310.3643 -48886.8074 -26751.1422 312.1947 -511.4456 -505.6325 312216.4588 1.7074 1.6939 PRESSURE: 48579500 180.515 -244.128 90.9883 -244.128 220.404 117.416 90.9883 117.416 37.0592 GPRESSURE: 48579500 359.631 -200.623 139.204 -269.699 83.7612 -43.9051 79.6343 81.2933 86.1744 PRESSAVG: 48579500 33.2609 4.01204 0.946675 4.01204 -80.648 -2.52148 0.946675 -2.52148 18.1421 GPRESSAVG: 48579500 33.8218 2.37702 -0.331964 3.87649 -80.108 -2.90687 -0.611659 -3.36348 18.6694 TIMING: 48579500 CPU: 66356, 0.00889188/step Wall: 66356, 0.00889188/step, 3.50859 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48579500 1829.5467 10346.7281 6890.8592 86.9707 -67612.8873 -627.7411 0.0000 0.0000 21767.0766 -27319.4471 307.6016 -49086.5237 -27153.6667 309.9668 145.9927 176.5221 311457.1242 -9.7483 -9.2056 LDB: ============= START OF LOAD BALANCING ============== 66359.7 LDB: ============== END OF LOAD BALANCING =============== 66359.7 LDB: =============== DONE WITH MIGRATION ================ 66359.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66360 LDB: Largest compute 280 load 0.041426 is 13.8% of average load 0.299973 LDB: Average compute 0.011370 is 3.8% of average load 0.299973 LDB: TIME 66360 LOAD: AVG 0.299973 MAX 0.326108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66360.1 LOAD: AVG 0.299973 MAX 0.326108 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66360.1 LOAD: AVG 0.299973 MAX 0.317447 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66360.1 LDB: =============== DONE WITH MIGRATION ================ 66360.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48580000 WRITING COORDINATES TO RESTART FILE AT STEP 48580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48580000 -222.772 -168.432 244.779 -168.432 -64.3217 198.467 244.779 198.467 -374.375 GPRESSURE: 48580000 -220.97 -77.4069 219.225 -262.933 16.786 74.8627 95.8177 100.484 -355.707 PRESSAVG: 48580000 74.1741 -25.459 -8.89519 -25.459 -70.8545 -14.0633 -8.89519 -14.0633 -0.843809 GPRESSAVG: 48580000 75.1364 -26.3827 -8.8898 -24.0368 -71.8938 -12.7841 -10.1037 -14.2927 -2.37169 TIMING: 48580000 CPU: 66360.5, 0.00898606/step Wall: 66360.5, 0.00898605/step, 3.5445 hours remaining, 3763.390625 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: 48580000 1839.4208 10318.7992 6847.4341 83.5604 -67596.3952 -835.5086 0.0000 0.0000 21997.3469 -27345.3425 310.8556 -49342.6894 -27175.3047 309.4299 -220.4896 -186.6306 309399.9845 0.8253 0.2903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48580000 PRESSURE: 48580500 -731.613 33.597 268.261 33.597 217.725 -77.7845 268.261 -77.7845 -254.635 GPRESSURE: 48580500 -503.637 151.508 301.664 193.558 84.9169 -103.845 325.83 -230.508 -244.105 PRESSAVG: 48580500 21.9197 -23.9802 21.8917 -23.9802 -34.1884 -3.42568 21.8917 -3.42568 0.022506 GPRESSAVG: 48580500 22.9849 -25.4565 24.1797 -24.775 -35.2737 -5.70419 20.7899 -5.37474 0.5658 TIMING: 48580500 CPU: 66365, 0.00900572/step Wall: 66365, 0.00900572/step, 3.55101 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48580500 1881.0203 10357.2402 6841.0004 89.3498 -67478.6510 -834.3129 0.0000 0.0000 21928.5539 -27215.7993 309.8835 -49144.3531 -27048.3705 310.2605 -256.1743 -220.9419 310677.0342 -4.0821 -3.9077 PRESSURE: 48581000 673.129 -40.9514 518.108 -40.9514 554.057 -122.996 518.108 -122.996 149.609 GPRESSURE: 48581000 477.162 9.01276 504.875 155.174 777.16 -72.851 376.226 47.0875 98.5175 PRESSAVG: 48581000 -7.76701 4.71268 3.88776 4.71268 -29.0755 -19.2589 3.88776 -19.2589 13.7706 GPRESSAVG: 48581000 -7.43904 5.81307 2.03069 6.05391 -28.908 -20.5898 2.44872 -19.222 12.6063 TIMING: 48581000 CPU: 66369.4, 0.00892163/step Wall: 66369.4, 0.00892163/step, 3.51661 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48581000 1812.6673 10498.9503 6891.8561 82.5755 -67785.5341 -506.6218 0.0000 0.0000 22064.7483 -26941.3584 311.8081 -49006.1067 -26772.7979 310.5490 458.9315 450.9464 311186.9491 -7.6906 -7.9136 LDB: ============= START OF LOAD BALANCING ============== 66374 LDB: ============== END OF LOAD BALANCING =============== 66374 LDB: =============== DONE WITH MIGRATION ================ 66374 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66374.4 LDB: Largest compute 280 load 0.042425 is 14.1% of average load 0.300335 LDB: Average compute 0.011355 is 3.8% of average load 0.300335 LDB: TIME 66374.4 LOAD: AVG 0.300335 MAX 0.31977 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66374.4 LOAD: AVG 0.300335 MAX 0.31977 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66374.4 LOAD: AVG 0.300335 MAX 0.317563 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66374.4 LDB: =============== DONE WITH MIGRATION ================ 66374.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48581500 -692.235 184.531 125.031 184.531 75.0672 -501.904 125.031 -501.904 328.431 GPRESSURE: 48581500 -631.947 -15.6457 -29.2188 285.205 32.4444 -372.085 97.1009 -345.488 343.398 PRESSAVG: 48581500 18.985 -26.6787 -10.9106 -26.6787 5.52386 41.6385 -10.9106 41.6385 9.17472 GPRESSAVG: 48581500 18.7028 -29.8007 -10.4997 -25.4343 7.47175 40.0052 -12.1663 39.0406 10.2707 TIMING: 48581500 CPU: 66373.9, 0.00887129/step Wall: 66373.9, 0.00887128/step, 3.49553 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48581500 1830.8704 10533.7487 6837.8998 85.0620 -67788.6534 -502.3315 0.0000 0.0000 22128.7500 -26874.6541 312.7125 -49003.4040 -26703.2758 312.2547 -96.2453 -85.3685 311897.7214 11.2279 12.1484 PRESSURE: 48582000 -620.687 351.155 -501.62 351.155 273.075 -118.496 -501.62 -118.496 -55.9861 GPRESSURE: 48582000 -740.61 310.366 -422.443 394.609 452.858 41.6143 -392.894 -290.63 -50.6857 PRESSAVG: 48582000 -28.0691 -44.268 30.4006 -44.268 -3.73463 45.8347 30.4006 45.8347 -3.31788 GPRESSAVG: 48582000 -29.6294 -43.2419 28.7878 -44.0979 -4.38778 47.0007 29.3767 45.6213 -1.79168 TIMING: 48582000 CPU: 66378.3, 0.00890283/step Wall: 66378.3, 0.00890283/step, 3.50673 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48582000 1897.8775 10294.1690 6929.4065 89.3941 -67780.2150 -399.8623 0.0000 0.0000 22172.1803 -26797.0499 313.3263 -48969.2302 -26615.9208 312.5077 -134.5327 -112.8124 311221.6145 -11.7072 -11.9363 PRESSURE: 48582500 -123.134 70.5554 104.698 70.5554 -408.238 41.2676 104.698 41.2676 -489.769 GPRESSURE: 48582500 -74.5539 145.23 155.818 24.7192 -444.828 -125.988 119.143 160.397 -498.279 PRESSAVG: 48582500 -27.8573 -3.93192 -5.4077 -3.93192 -22.1689 13.0891 -5.4077 13.0891 -12.9617 GPRESSAVG: 48582500 -28.4162 -4.72787 -7.26208 -4.42767 -21.7861 12.9779 -3.79121 14.4526 -12.4044 TIMING: 48582500 CPU: 66382.7, 0.00887157/step Wall: 66382.7, 0.00887157/step, 3.49318 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48582500 1928.4960 10250.7893 6844.5999 77.1679 -67298.9396 -785.3540 0.0000 0.0000 22040.1452 -26943.0953 311.4604 -48983.2405 -26768.7761 311.6628 -340.3804 -339.2202 311843.5818 -20.9960 -20.8689 LDB: ============= START OF LOAD BALANCING ============== 66388.2 LDB: ============== END OF LOAD BALANCING =============== 66388.2 LDB: =============== DONE WITH MIGRATION ================ 66388.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66388.6 LDB: Largest compute 280 load 0.043818 is 14.6% of average load 0.300042 LDB: Average compute 0.011362 is 3.8% of average load 0.300042 LDB: TIME 66388.6 LOAD: AVG 0.300042 MAX 0.326392 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66388.6 LOAD: AVG 0.300042 MAX 0.326392 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66388.6 LOAD: AVG 0.300042 MAX 0.317417 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66388.6 LDB: =============== DONE WITH MIGRATION ================ 66388.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48583000 88.9209 119.977 203.586 119.977 -275.442 -216.449 203.586 -216.449 -254.26 GPRESSURE: 48583000 69.5195 259.723 132.672 48.9669 -229.281 -188.911 350.175 -185.275 -237.189 PRESSAVG: 48583000 86.462 33.4893 71.9296 33.4893 -45.3121 51.427 71.9296 51.427 6.93135 GPRESSAVG: 48583000 85.2359 32.417 71.4333 32.0363 -46.4131 52.1994 72.3459 50.4455 7.35502 TIMING: 48583000 CPU: 66387.2, 0.00890654/step Wall: 66387.2, 0.00890654/step, 3.50571 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48583000 1874.9388 10392.1604 6868.6496 84.9173 -67561.7738 -626.3986 0.0000 0.0000 21924.6834 -27042.8230 309.8288 -48967.5064 -26875.3705 311.0794 -146.9268 -132.3170 311597.7241 16.0271 15.3926 PRESSURE: 48583500 243.406 -270.486 -36.7418 -270.486 -35.0382 362.301 -36.7418 362.301 217.549 GPRESSURE: 48583500 402.868 -273.401 -183.418 -177.124 -76.8619 331.377 -44.0917 120.904 164.242 PRESSAVG: 48583500 -5.72804 16.3735 51.0852 16.3735 -30.3942 44.3949 51.0852 44.3949 0.866048 GPRESSAVG: 48583500 -4.47819 15.4328 50.8289 14.6583 -30.7966 42.5318 49.8966 44.1472 1.70602 TIMING: 48583500 CPU: 66391.6, 0.00881374/step Wall: 66391.6, 0.00881374/step, 3.46796 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48583500 1875.7514 10376.1311 6800.5386 74.5269 -67353.0027 -728.8153 0.0000 0.0000 21891.4816 -27063.3885 309.3596 -48954.8700 -26890.6061 310.1743 141.9723 163.4161 311355.0107 -11.7521 -11.1896 PRESSURE: 48584000 -650.537 -64.8864 23.003 -64.8864 -435.558 86.023 23.003 86.023 -704.283 GPRESSURE: 48584000 -540.026 115.928 -115.383 -2.79477 -490.14 182.654 122.862 364.726 -714.097 PRESSAVG: 48584000 0.525491 31.3469 20.4658 31.3469 -12.1667 36.0308 20.4658 36.0308 -0.386152 GPRESSAVG: 48584000 0.252601 34.8921 19.9569 29.489 -10.9028 37.3625 20.0552 36.7798 1.36024 TIMING: 48584000 CPU: 66396.1, 0.00891372/step Wall: 66396.1, 0.00891372/step, 3.50606 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48584000 1908.5952 10381.2859 6824.9422 82.5810 -67496.4750 -610.4505 0.0000 0.0000 21924.9042 -26984.6170 309.8319 -48909.5212 -26815.9422 310.7676 -596.7928 -581.4208 312529.3250 -4.0091 -3.0967 PRESSURE: 48584500 -27.8588 142.427 304.718 142.427 -135.781 125.256 304.718 125.256 54.5162 GPRESSURE: 48584500 -7.24325 72.4064 375.865 118.996 -152.197 231.668 617.354 25.5986 1.0182 PRESSAVG: 48584500 -30.3782 -10.7331 -20.5169 -10.7331 2.74685 67.9766 -20.5169 67.9766 5.32593 GPRESSAVG: 48584500 -31.1746 -10.4201 -20.1927 -8.4731 3.33002 69.1229 -21.1748 69.3443 4.09333 TIMING: 48584500 CPU: 66400.5, 0.00893668/step Wall: 66400.5, 0.00893668/step, 3.51385 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48584500 1921.2980 10446.5220 6862.9510 86.7772 -67551.8223 -675.6787 0.0000 0.0000 22197.1935 -26712.7594 313.6797 -48909.9529 -26543.5249 312.7386 -36.3747 -52.8072 311978.1401 -7.4351 -7.9171 LDB: ============= START OF LOAD BALANCING ============== 66402.5 LDB: ============== END OF LOAD BALANCING =============== 66402.5 LDB: =============== DONE WITH MIGRATION ================ 66402.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66402.8 LDB: Largest compute 280 load 0.043998 is 14.7% of average load 0.299734 LDB: Average compute 0.011309 is 3.8% of average load 0.299734 LDB: TIME 66402.8 LOAD: AVG 0.299734 MAX 0.325914 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66402.8 LOAD: AVG 0.299734 MAX 0.325914 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66402.8 LOAD: AVG 0.299734 MAX 0.316884 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66402.8 LDB: =============== DONE WITH MIGRATION ================ 66402.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48585000 WRITING COORDINATES TO RESTART FILE AT STEP 48585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48585000 321.785 -229.372 16.9041 -229.372 74.4418 267.398 16.9041 267.398 -290.89 GPRESSURE: 48585000 132.132 -81.7699 39.813 -314.796 146.948 475.853 -45.2624 83.9142 -178.246 PRESSAVG: 48585000 11.1751 -34.1972 -26.0532 -34.1972 -19.0764 1.84274 -26.0532 1.84274 -23.2455 GPRESSAVG: 48585000 11.0983 -33.8165 -26.0848 -34.4365 -20.6104 0.757131 -26.445 -0.313033 -24.4642 TIMING: 48585000 CPU: 66405, 0.00884285/step Wall: 66405, 0.00884285/step, 3.47573 hours remaining, 3763.390625 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: 48585000 1857.3437 10381.6613 6812.4301 85.6187 -67407.6417 -787.4496 0.0000 0.0000 21820.3264 -27237.7110 308.3541 -49058.0374 -27064.7557 310.9418 35.1123 33.6117 312218.8861 -10.3823 -11.3255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48585000 PRESSURE: 48585500 297.853 -217.606 184.898 -217.606 -231.555 4.77014 184.898 4.77014 -693.867 GPRESSURE: 48585500 298.986 -133.13 215.343 -80.1598 -214.688 58.0808 327.206 -15.3184 -655.251 PRESSAVG: 48585500 40.7668 -32.8776 25.5113 -32.8776 -3.61579 -12.8272 25.5113 -12.8272 8.53973 GPRESSAVG: 48585500 42.444 -35.2298 28.8207 -32.5891 -3.50851 -11.5708 23.7125 -10.8933 7.13974 TIMING: 48585500 CPU: 66409.4, 0.00881272/step Wall: 66409.4, 0.00881272/step, 3.46266 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48585500 1849.4692 10225.8378 6873.5469 81.0640 -67543.3601 -734.5646 0.0000 0.0000 21826.5435 -27421.4634 308.4419 -49248.0069 -27246.1251 308.6094 -209.1896 -190.3177 311004.1921 15.2302 15.3584 PRESSURE: 48586000 -490.14 145.968 -44.4094 145.968 -104.149 -39.7707 -44.4094 -39.7707 -327.541 GPRESSURE: 48586000 -266.919 136.893 47.5947 377.875 -80.644 -32.9555 -135.072 -166.481 -470.159 PRESSAVG: 48586000 6.69911 -34.4363 4.13849 -34.4363 56.4495 -15.235 4.13849 -15.235 21.4887 GPRESSAVG: 48586000 7.12519 -34.6722 6.40119 -34.0539 58.0738 -14.6279 2.44838 -14.7979 20.6671 TIMING: 48586000 CPU: 66413.8, 0.00888888/step Wall: 66413.8, 0.00888888/step, 3.49135 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48586000 1917.2221 10198.4229 6866.0374 89.5690 -68289.6319 -452.9613 0.0000 0.0000 21912.5796 -27758.7624 309.6577 -49671.3419 -27580.7756 308.3540 -307.2766 -272.5739 309375.7573 28.2124 28.6220 LDB: ============= START OF LOAD BALANCING ============== 66416.6 LDB: ============== END OF LOAD BALANCING =============== 66416.6 LDB: =============== DONE WITH MIGRATION ================ 66416.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66417 LDB: Largest compute 280 load 0.045855 is 15.3% of average load 0.300177 LDB: Average compute 0.011388 is 3.8% of average load 0.300177 LDB: TIME 66417 LOAD: AVG 0.300177 MAX 0.327235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66417 LOAD: AVG 0.300177 MAX 0.327235 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66417 LOAD: AVG 0.300177 MAX 0.317209 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66417 LDB: =============== DONE WITH MIGRATION ================ 66417 Info: useSync: 1 useProxySync: 0 PRESSURE: 48586500 -833.621 -29.9873 -46.5468 -29.9873 -650.524 100.982 -46.5468 100.982 717.593 GPRESSURE: 48586500 -734.104 112.148 -45.0002 -30.5614 -549.06 118.47 70.5413 -33.7504 560.998 PRESSAVG: 48586500 -21.2687 -28.7004 7.03762 -28.7004 35.1293 -91.4634 7.03762 -91.4634 33.5414 GPRESSAVG: 48586500 -21.3293 -30.2941 8.4309 -29.9365 35.6533 -92.8089 7.21747 -91.4619 32.2988 TIMING: 48586500 CPU: 66418.2, 0.00886616/step Wall: 66418.2, 0.00886616/step, 3.4812 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48586500 1920.4060 10423.2493 6841.2205 73.5457 -67813.2173 -731.3970 0.0000 0.0000 21952.5203 -27333.6724 310.2221 -49286.1927 -27164.4066 309.3360 -255.5174 -240.7219 310440.7393 15.8007 15.5409 PRESSURE: 48587000 -455.855 -80.2523 -136.845 -80.2523 33.8145 -144.045 -136.845 -144.045 -22.3753 GPRESSURE: 48587000 -423.795 6.45866 -159.269 -178.121 286.9 48.4251 -181.42 -167.04 -227.461 PRESSAVG: 48587000 -59.9359 -43.775 10.4471 -43.775 54.8136 -81.5698 10.4471 -81.5698 -24.9938 GPRESSAVG: 48587000 -60.2175 -43.7682 11.7815 -44.258 53.8319 -81.016 7.98686 -81.8512 -26.5156 TIMING: 48587000 CPU: 66422.7, 0.00892916/step Wall: 66422.7, 0.00892916/step, 3.50469 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48587000 1887.3136 10394.8221 6847.1726 81.9647 -67390.3666 -981.1876 0.0000 0.0000 21848.8806 -27311.4005 308.7576 -49160.2811 -27133.8715 310.7572 -148.1385 -121.4523 310863.9332 -10.0387 -10.9671 PRESSURE: 48587500 -242.837 18.5514 -160.539 18.5514 -1137.71 -276.616 -160.539 -276.616 -619.097 GPRESSURE: 48587500 -350.727 -65.166 -280.457 -17.862 -993.427 -60.2401 -59.195 -117.545 -519.573 PRESSAVG: 48587500 6.06721 -36.1088 -50.3018 -36.1088 2.45563 -28.7875 -50.3018 -28.7875 16.0162 GPRESSAVG: 48587500 5.60132 -36.8817 -49.774 -38.6522 2.54113 -28.2596 -49.2921 -29.6105 15.2991 TIMING: 48587500 CPU: 66427.2, 0.00901134/step Wall: 66427.2, 0.00901134/step, 3.5357 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48587500 1868.3990 10384.7817 6805.6925 84.1915 -67644.9772 -732.7883 0.0000 0.0000 21909.1075 -27325.5934 309.6087 -49234.7009 -27156.6859 309.8527 -666.5484 -621.2424 311306.8499 8.1797 7.8138 LDB: ============= START OF LOAD BALANCING ============== 66430.9 LDB: ============== END OF LOAD BALANCING =============== 66430.9 LDB: =============== DONE WITH MIGRATION ================ 66430.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66431.3 LDB: Largest compute 280 load 0.044805 is 14.9% of average load 0.300898 LDB: Average compute 0.011405 is 3.8% of average load 0.300898 LDB: TIME 66431.3 LOAD: AVG 0.300898 MAX 0.321521 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66431.3 LOAD: AVG 0.300898 MAX 0.321521 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66431.3 LOAD: AVG 0.300898 MAX 0.318675 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66431.3 LDB: =============== DONE WITH MIGRATION ================ 66431.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48588000 484.282 -272.924 -0.637931 -272.924 553.84 -265.068 -0.637931 -265.068 -140.02 GPRESSURE: 48588000 389.323 -187.999 -35.6464 -273.044 743.732 -328.565 -130.408 -344.95 -150.532 PRESSAVG: 48588000 -24.9872 -5.66469 14.4916 -5.66469 -25.9902 -26.5047 14.4916 -26.5047 4.09464 GPRESSAVG: 48588000 -25.9683 -5.11879 15.6888 -5.91557 -25.7581 -26.1763 12.1315 -26.1312 2.33033 TIMING: 48588000 CPU: 66431.7, 0.00898036/step Wall: 66431.7, 0.00898036/step, 3.5223 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48588000 1778.1885 10245.6512 6820.2744 75.3710 -67730.7421 -468.8279 0.0000 0.0000 22044.3087 -27235.7761 311.5193 -49280.0848 -27054.6962 309.7131 299.3675 327.5078 309261.7397 -15.6276 -16.4654 PRESSURE: 48588500 489.434 54.5894 -269.242 54.5894 -39.9122 21.5997 -269.242 21.5997 161.35 GPRESSURE: 48588500 587.442 64.0652 -411.151 52.649 9.34464 73.841 -89.2134 153.995 42.4283 PRESSAVG: 48588500 21.467 -10.6588 5.81964 -10.6588 -67.7421 -14.3849 5.81964 -14.3849 39.3688 GPRESSAVG: 48588500 20.7266 -11.7508 6.31093 -10.7939 -69.1051 -15.2056 6.97852 -13.1303 38.5325 TIMING: 48588500 CPU: 66436.2, 0.00894255/step Wall: 66436.2, 0.00894255/step, 3.50623 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48588500 1878.7077 10384.2379 6870.9414 76.8542 -67647.0409 -574.4521 0.0000 0.0000 21854.9874 -27155.7644 308.8439 -49010.7518 -26988.6484 310.2764 203.6241 213.0715 310428.5402 -2.3021 -3.2820 PRESSURE: 48589000 562.451 98.304 1.0688 98.304 197.273 -203.514 1.0688 -203.514 -186.75 GPRESSURE: 48589000 558.626 197.503 -35.1332 128.581 357.4 -209.568 56.6704 -48.6119 -300.794 PRESSAVG: 48589000 -18.3202 21.855 34.7174 21.855 21.7782 41.2855 34.7174 41.2855 12.4372 GPRESSAVG: 48589000 -19.2641 22.5472 34.443 23.0647 22.3468 40.4839 35.4835 41.2271 13.6307 TIMING: 48589000 CPU: 66440.6, 0.00893077/step Wall: 66440.6, 0.00893077/step, 3.50036 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48589000 1840.7690 10381.3276 6881.0919 82.2273 -67942.9059 -488.3785 0.0000 0.0000 21939.7556 -27306.1130 310.0418 -49245.8686 -27134.9296 310.0654 190.9913 205.0774 309692.8115 5.2984 5.5712 LDB: ============= START OF LOAD BALANCING ============== 66445.2 LDB: ============== END OF LOAD BALANCING =============== 66445.2 LDB: =============== DONE WITH MIGRATION ================ 66445.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66445.6 LDB: Largest compute 280 load 0.041118 is 13.7% of average load 0.299504 LDB: Average compute 0.011371 is 3.8% of average load 0.299504 LDB: TIME 66445.6 LOAD: AVG 0.299504 MAX 0.324301 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66445.6 LOAD: AVG 0.299504 MAX 0.324301 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66445.6 LOAD: AVG 0.299504 MAX 0.317433 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66445.6 LDB: =============== DONE WITH MIGRATION ================ 66445.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48589500 -165.544 -118.989 -113.921 -118.989 -101.069 316.071 -113.921 316.071 228.42 GPRESSURE: 48589500 -79.5588 -52.7966 -37.9992 -220.231 -143.578 266.048 -149.099 279.87 298.973 PRESSAVG: 48589500 65.3263 2.56748 -48.487 2.56748 -57.005 63.1167 -48.487 63.1167 14.5433 GPRESSAVG: 48589500 66.5441 4.14794 -47.4704 2.07082 -55.9966 62.0022 -47.4256 64.1813 14.8128 TIMING: 48589500 CPU: 66445.1, 0.00892669/step Wall: 66445.1, 0.00892669/step, 3.49753 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48589500 1822.7926 10286.2783 6874.6449 82.5514 -67732.3187 -712.9851 0.0000 0.0000 21810.7378 -27568.2986 308.2185 -49379.0364 -27390.6931 309.3646 -12.7311 25.2787 309625.0552 7.6215 8.4534 WRITING COORDINATES TO DCD FILE AT STEP 48590000 WRITING COORDINATES TO RESTART FILE AT STEP 48590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48590000 -460.215 -182.604 -328.899 -182.604 -1.14028 -69.7633 -328.899 -69.7633 275.351 GPRESSURE: 48590000 -373.443 -151.254 -413.294 -59.8634 -97.4016 -56.1755 -285.471 -122.482 273.725 PRESSAVG: 48590000 -18.8434 38.0631 -29.7423 38.0631 -10.3555 41.2937 -29.7423 41.2937 23.842 GPRESSAVG: 48590000 -20.0021 38.7384 -28.3009 36.8754 -11.9546 41.0759 -32.1228 40.0904 23.4743 TIMING: 48590000 CPU: 66449.5, 0.00890588/step Wall: 66449.5, 0.00890588/step, 3.48814 hours remaining, 3763.390625 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: 48590000 1884.5561 10282.5956 6737.5103 75.1596 -67646.7682 -708.6417 0.0000 0.0000 22012.6296 -27362.9586 311.0716 -49375.5882 -27181.6146 309.6183 -62.0015 -65.7066 309925.3555 -1.7856 -2.8274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48590000 PRESSURE: 48590500 -333.81 151.311 111.136 151.311 218.074 -113.576 111.136 -113.576 563.68 GPRESSURE: 48590500 -127.062 217.286 75.5461 192.871 122.785 -32.5142 106.396 -59.8274 503.577 PRESSAVG: 48590500 -35.0442 9.86896 -46.0708 9.86896 -33.4623 5.26056 -46.0708 5.26056 54.5924 GPRESSAVG: 48590500 -34.6761 10.4568 -44.0479 9.57388 -32.3767 4.75431 -46.5216 4.59139 52.5751 TIMING: 48590500 CPU: 66454, 0.00885115/step Wall: 66454, 0.00885115/step, 3.46547 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48590500 1861.9453 10262.9858 6829.2496 86.0069 -67439.7601 -757.8607 0.0000 0.0000 21880.1385 -27277.2947 309.1993 -49157.4332 -27111.6195 309.4198 149.3148 166.4333 309800.6841 -4.6380 -4.8259 LDB: ============= START OF LOAD BALANCING ============== 66459.5 LDB: ============== END OF LOAD BALANCING =============== 66459.5 LDB: =============== DONE WITH MIGRATION ================ 66459.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66459.8 LDB: Largest compute 280 load 0.044374 is 14.8% of average load 0.299890 LDB: Average compute 0.011339 is 3.8% of average load 0.299890 LDB: TIME 66459.8 LOAD: AVG 0.29989 MAX 0.328368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66459.9 LOAD: AVG 0.29989 MAX 0.328368 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66459.9 LOAD: AVG 0.29989 MAX 0.317395 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66459.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66459.9 PRESSURE: 48591000 249.724 -312.233 482.206 -312.233 46.6571 289.851 482.206 289.851 399 GPRESSURE: 48591000 113.786 -387.827 504.894 -178.056 112.407 567.215 446.884 195.247 445.042 PRESSAVG: 48591000 31.6434 -41.0215 -11.4893 -41.0215 -49.9869 3.71976 -11.4893 3.71976 -40.5785 GPRESSAVG: 48591000 34.1663 -41.4357 -12.1964 -39.5297 -50.0156 4.57556 -10.0456 4.27518 -39.3764 TIMING: 48591000 CPU: 66458.4, 0.00894774/step Wall: 66458.4, 0.00894774/step, 3.50205 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48591000 1798.4109 10409.7749 6852.1200 75.2353 -67709.0514 -619.3780 0.0000 0.0000 21830.0368 -27362.8514 308.4913 -49192.8882 -27193.5945 309.7421 231.7937 223.7450 310759.6737 -19.6407 -18.4086 PRESSURE: 48591500 -571.449 -177.925 -8.155 -177.925 -349.365 265.808 -8.155 265.808 -35.6625 GPRESSURE: 48591500 -370.149 -146.678 75.5244 -377.276 -277.103 126.262 -182.045 192.045 -311.429 PRESSAVG: 48591500 22.8255 -45.7572 -15.0021 -45.7572 55.726 11.6597 -15.0021 11.6597 -10.5569 GPRESSAVG: 48591500 23.0466 -48.9972 -14.9899 -45.945 53.49 11.6879 -17.5304 11.3483 -13.2783 TIMING: 48591500 CPU: 66462.9, 0.00891363/step Wall: 66462.9, 0.00891363/step, 3.48746 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48591500 1826.5708 10216.8524 6820.1657 82.7180 -67930.2653 -565.4499 0.0000 0.0000 22064.8042 -27484.6042 311.8089 -49549.4084 -27309.0644 310.0378 -318.8254 -319.5603 310822.7424 22.6648 21.0861 PRESSURE: 48592000 -366.11 -117.125 -18.8343 -117.125 -640.269 126.026 -18.8343 126.026 -492.502 GPRESSURE: 48592000 -225.835 -37.0839 31.5109 -26.6443 -527.656 123.051 -58.7125 -42.7501 -640.698 PRESSAVG: 48592000 4.56641 -46.6211 -15.8191 -46.6211 -48.8922 54.7742 -15.8191 54.7742 -15.0845 GPRESSAVG: 48592000 3.361 -47.4488 -17.2713 -48.7474 -49.2291 54.8019 -15.4223 54.2087 -15.8463 TIMING: 48592000 CPU: 66467.3, 0.00888706/step Wall: 66467.3, 0.00888706/step, 3.47583 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48592000 1871.7199 10242.3716 6870.8356 84.0153 -67718.6899 -621.8119 0.0000 0.0000 21865.0933 -27406.4660 308.9867 -49271.5594 -27237.3745 308.0957 -499.6268 -464.7298 310908.5128 -19.8034 -20.5715 PRESSURE: 48592500 -561.47 67.2635 150.036 67.2635 435.228 105.255 150.036 105.255 -466.597 GPRESSURE: 48592500 -499.466 -51.8132 69.9301 0.934042 345.397 -7.04216 152.105 97.0492 -400.416 PRESSAVG: 48592500 -3.20471 -8.5846 -22.3504 -8.5846 39.2275 17.7672 -22.3504 17.7672 11.355 GPRESSAVG: 48592500 -3.15276 -7.70423 -22.0643 -7.10469 39.9714 18.2856 -22.6297 16.2898 11.9292 TIMING: 48592500 CPU: 66471.8, 0.00890391/step Wall: 66471.8, 0.00890391/step, 3.48118 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48592500 1861.9581 10275.6377 6852.3570 87.1704 -67716.9119 -616.2545 0.0000 0.0000 21976.1646 -27279.8786 310.5563 -49256.0432 -27107.7436 309.1745 -197.6131 -184.8287 310144.0797 15.7926 16.2493 LDB: ============= START OF LOAD BALANCING ============== 66473.7 LDB: ============== END OF LOAD BALANCING =============== 66473.7 LDB: =============== DONE WITH MIGRATION ================ 66473.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66474.1 LDB: Largest compute 280 load 0.042502 is 14.2% of average load 0.299837 LDB: Average compute 0.011343 is 3.8% of average load 0.299837 LDB: TIME 66474.1 LOAD: AVG 0.299837 MAX 0.32086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66474.1 LOAD: AVG 0.299837 MAX 0.32086 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66474.1 LOAD: AVG 0.299837 MAX 0.317101 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66474.1 LDB: =============== DONE WITH MIGRATION ================ 66474.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48593000 174.446 -71.5508 -69.3944 -71.5508 29.3982 -155.633 -69.3944 -155.633 259.133 GPRESSURE: 48593000 99.4895 -169.023 143.602 91.4104 158.42 -105.468 -285.983 -77.6211 272.017 PRESSAVG: 48593000 -58.573 1.24309 -8.25167 1.24309 84.6991 -3.23935 -8.25167 -3.23935 -13.4516 GPRESSAVG: 48593000 -58.6866 1.91933 -8.73049 -1.70489 84.4083 -5.94903 -8.7053 -4.13424 -13.1986 TIMING: 48593000 CPU: 66476.2, 0.00888908/step Wall: 66476.2, 0.00888908/step, 3.47415 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48593000 1851.0547 10235.4453 6899.2282 97.8166 -67783.0946 -546.7063 0.0000 0.0000 22044.7790 -27201.4769 311.5259 -49246.2559 -27039.2284 308.6838 154.3256 176.6423 311164.2825 4.2248 4.1744 PRESSURE: 48593500 -25.8222 61.2856 -199.936 61.2856 -57.1679 158.182 -199.936 158.182 62.9546 GPRESSURE: 48593500 5.48392 24.3079 -146.914 168.36 -223.399 93.8063 -303.671 -0.642144 215.152 PRESSAVG: 48593500 6.05378 -31.4477 -35.2171 -31.4477 34.8961 -3.14494 -35.2171 -3.14494 4.87425 GPRESSAVG: 48593500 5.37047 -31.9195 -36.0969 -30.4143 33.9628 -2.90699 -37.2908 -3.38583 5.4309 TIMING: 48593500 CPU: 66480.7, 0.00883919/step Wall: 66480.7, 0.00883919/step, 3.45342 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48593500 1872.5790 10440.0806 6804.9425 82.2260 -67884.3865 -586.5031 0.0000 0.0000 21923.0284 -27348.0330 309.8054 -49271.0613 -27172.7221 309.9105 -6.6785 -0.9213 310854.7611 15.2747 14.9214 PRESSURE: 48594000 230.106 180.435 -95.348 180.435 -111.057 -197.513 -95.348 -197.513 67.7884 GPRESSURE: 48594000 137.797 9.9608 -72.3491 263.241 -171.819 -119.362 -111.981 -209.817 214.287 PRESSAVG: 48594000 7.50216 -56.9894 -26.3758 -56.9894 56.3287 -1.39132 -26.3758 -1.39132 12.137 GPRESSAVG: 48594000 6.22679 -55.6342 -23.4765 -56.934 56.4248 0.273187 -25.5285 -0.339666 12.7332 TIMING: 48594000 CPU: 66485.1, 0.00883108/step Wall: 66485.1, 0.00883108/step, 3.44903 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48594000 1868.4968 10313.5264 6883.8881 81.4237 -67692.9371 -667.4795 0.0000 0.0000 22051.2448 -27161.8367 311.6173 -49213.0816 -26988.1450 310.2694 62.2792 60.0885 311068.1879 25.3226 25.1283 LDB: ============= START OF LOAD BALANCING ============== 66487.9 LDB: ============== END OF LOAD BALANCING =============== 66487.9 LDB: =============== DONE WITH MIGRATION ================ 66487.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66488.3 LDB: Largest compute 280 load 0.042265 is 14.1% of average load 0.299555 LDB: Average compute 0.011356 is 3.8% of average load 0.299555 LDB: TIME 66488.3 LOAD: AVG 0.299555 MAX 0.33092 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66488.3 LOAD: AVG 0.299555 MAX 0.33092 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66488.3 LOAD: AVG 0.299555 MAX 0.316976 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66488.3 LDB: =============== DONE WITH MIGRATION ================ 66488.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48594500 77.3417 -149.808 -6.65762 -149.808 186.895 321.685 -6.65762 321.685 -458.329 GPRESSURE: 48594500 87.2185 -77.5 122.619 -139.065 258.295 282.886 -98.8196 632.802 -471.356 PRESSAVG: 48594500 -46.8355 -41.96 -50.9958 -41.96 48.2917 12.7678 -50.9958 12.7678 13.1442 GPRESSAVG: 48594500 -46.1649 -43.4042 -52.0775 -42.1895 46.6219 12.7952 -49.8107 11.6801 13.9138 TIMING: 48594500 CPU: 66489.5, 0.00888461/step Wall: 66489.5, 0.00888461/step, 3.4687 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48594500 1878.0879 10294.6843 6895.8137 76.7761 -67500.3823 -530.4678 0.0000 0.0000 21923.0522 -26962.4358 309.8057 -48885.4880 -26792.1227 310.6378 -64.6973 -41.9477 311130.1174 4.8668 4.7902 WRITING COORDINATES TO DCD FILE AT STEP 48595000 WRITING COORDINATES TO RESTART FILE AT STEP 48595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48595000 389.488 -337.36 93.6826 -337.36 266.968 87.2302 93.6826 87.2302 295.159 GPRESSURE: 48595000 372.029 -269.422 193.136 -218.717 249.294 55.7875 66.178 139.085 408.897 PRESSAVG: 48595000 -41.1984 34.4461 -59.3249 34.4461 69.5371 8.17744 -59.3249 8.17744 5.16002 GPRESSAVG: 48595000 -41.8947 34.4895 -59.415 35.5121 67.7761 6.12983 -60.6539 9.19225 6.82194 TIMING: 48595000 CPU: 66494, 0.00888709/step Wall: 66494, 0.00888709/step, 3.46843 hours remaining, 3763.390625 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: 48595000 1880.4380 10332.0616 6921.3974 90.0853 -67697.1380 -577.1076 0.0000 0.0000 22234.0973 -26816.1659 314.2013 -49050.2632 -26635.8710 311.8049 317.2049 343.4067 311167.9714 11.1662 10.9011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48595000 PRESSURE: 48595500 -292.032 -302.763 50.4747 -302.763 686.272 63.5877 50.4747 63.5877 1106.63 GPRESSURE: 48595500 -69.688 -211.787 66.0851 -311.186 597.898 -38.6057 277.604 54.66 1029.14 PRESSAVG: 48595500 -30.0166 20.6724 -16.8993 20.6724 56.0668 -18.7241 -16.8993 -18.7241 -8.45781 GPRESSAVG: 48595500 -28.3635 22.4592 -16.3001 21.6189 56.7956 -19.9434 -16.9442 -18.211 -9.83484 TIMING: 48595500 CPU: 66498.4, 0.00896382/step Wall: 66498.4, 0.00896382/step, 3.49714 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48595500 1841.8035 10405.5405 6902.3660 81.9780 -67780.0159 -461.7014 0.0000 0.0000 22123.0101 -26887.0193 312.6314 -49010.0293 -26719.7626 311.8082 500.2898 519.1160 310557.9894 5.8641 6.1991 LDB: ============= START OF LOAD BALANCING ============== 66502.2 LDB: ============== END OF LOAD BALANCING =============== 66502.2 LDB: =============== DONE WITH MIGRATION ================ 66502.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66502.5 LDB: Largest compute 280 load 0.044828 is 15.0% of average load 0.299465 LDB: Average compute 0.011354 is 3.8% of average load 0.299465 LDB: TIME 66502.5 LOAD: AVG 0.299465 MAX 0.317845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66502.5 LOAD: AVG 0.299465 MAX 0.317845 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66502.5 LOAD: AVG 0.299465 MAX 0.316858 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66502.5 LDB: =============== DONE WITH MIGRATION ================ 66502.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48596000 258.366 -149.054 62.3866 -149.054 -48.9096 122.179 62.3866 122.179 579.824 GPRESSURE: 48596000 184.11 -70.2164 -48.4237 -126.768 34.2183 20.1286 20.3237 141.76 629.518 PRESSAVG: 48596000 -27.6526 12.9975 35.7363 12.9975 15.7331 -4.73738 35.7363 -4.73738 -41.5075 GPRESSAVG: 48596000 -27.7734 15.1089 36.5197 13.1555 14.6778 -3.46421 32.8236 -4.46889 -41.7546 TIMING: 48596000 CPU: 66502.9, 0.0089045/step Wall: 66502.9, 0.0089045/step, 3.47275 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48596000 1846.4761 10275.0541 6866.8549 82.8772 -67585.6688 -618.6502 0.0000 0.0000 22094.7974 -27038.2592 312.2327 -49133.0566 -26867.3207 311.8640 263.0932 282.6154 311530.9867 -17.8090 -18.2834 PRESSURE: 48596500 -274.479 146.043 350.401 146.043 -38.3448 -52.6015 350.401 -52.6015 -59.0962 GPRESSURE: 48596500 -220.313 246.443 93.2631 211.367 5.70464 -85.3068 364.587 -286.816 -138.987 PRESSAVG: 48596500 1.77277 40.9423 -1.2605 40.9423 9.90052 15.7958 -1.2605 15.7958 -13.3102 GPRESSAVG: 48596500 2.28607 40.6325 -1.87188 40.6569 10.8357 16.1314 1.69071 16.3774 -12.6606 TIMING: 48596500 CPU: 66507.4, 0.00893243/step Wall: 66507.4, 0.00893243/step, 3.48241 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48596500 1901.6183 10299.6281 6875.5213 80.1664 -67543.1183 -736.1866 0.0000 0.0000 22091.8015 -27030.5694 312.1904 -49122.3709 -26857.6459 312.0303 -123.9733 -117.8653 310455.4540 -0.5456 0.1537 PRESSURE: 48597000 27.0521 72.6227 199.882 72.6227 -593.872 -34.3978 199.882 -34.3978 31.5698 GPRESSURE: 48597000 37.8924 95.7729 95.0341 123.716 -556.49 -15.3315 213.944 27.8947 40.3876 PRESSAVG: 48597000 3.66394 -6.41916 -9.66476 -6.41916 4.9038 48.8001 -9.66476 48.8001 22.4078 GPRESSAVG: 48597000 4.09301 -8.35889 -10.3441 -4.88592 3.42258 47.8223 -11.473 48.0409 23.6012 TIMING: 48597000 CPU: 66511.8, 0.00884403/step Wall: 66511.8, 0.00884403/step, 3.44671 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48597000 1837.5938 10250.4636 6898.2736 83.9000 -67974.6859 -384.9052 0.0000 0.0000 22014.0323 -27275.3277 311.0914 -49289.3600 -27096.9467 310.6804 -178.4168 -159.4034 311188.5589 10.3252 10.3723 LDB: ============= START OF LOAD BALANCING ============== 66516.4 LDB: ============== END OF LOAD BALANCING =============== 66516.4 LDB: =============== DONE WITH MIGRATION ================ 66516.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66516.8 LDB: Largest compute 280 load 0.043762 is 14.6% of average load 0.299265 LDB: Average compute 0.011344 is 3.8% of average load 0.299265 LDB: TIME 66516.8 LOAD: AVG 0.299265 MAX 0.318117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66516.8 LOAD: AVG 0.299265 MAX 0.318117 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66516.8 LOAD: AVG 0.299265 MAX 0.31718 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66516.8 LDB: =============== DONE WITH MIGRATION ================ 66516.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48597500 -216.157 91.4783 -540.626 91.4783 574.004 109.196 -540.626 109.196 271.449 GPRESSURE: 48597500 -70.0527 -10.0181 -471.905 168.61 518.865 294.067 -486.353 111.05 233.993 PRESSAVG: 48597500 63.0767 41.6361 -15.223 41.6361 -5.97531 46.7824 -15.223 46.7824 0.647478 GPRESSAVG: 48597500 60.7924 41.4447 -13.1115 41.0078 -3.98536 47.7747 -15.6417 47.5715 1.36055 TIMING: 48597500 CPU: 66516.2, 0.00892016/step Wall: 66516.2, 0.00892016/step, 3.47515 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48597500 1829.4869 10452.3158 6806.5190 83.1523 -68022.0315 -479.7907 0.0000 0.0000 21819.9899 -27510.3585 308.3493 -49330.3483 -27341.9007 309.0190 209.7655 227.6016 310150.3621 19.2496 19.3892 PRESSURE: 48598000 334.299 -182.171 -669.557 -182.171 234.602 469.348 -669.557 469.348 36.8123 GPRESSURE: 48598000 281.441 -206.342 -615.552 -281.114 225.345 268.483 -630.577 768.367 82.1135 PRESSAVG: 48598000 53.81 62.4962 -52.3096 62.4962 4.40102 36.9269 -52.3096 36.9269 20.8356 GPRESSAVG: 48598000 54.3938 61.0772 -50.7548 62.1728 2.79421 36.1888 -54.8182 37.0484 21.2936 TIMING: 48598000 CPU: 66520.7, 0.00891428/step Wall: 66520.7, 0.00891428/step, 3.47162 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48598000 1885.0839 10340.5522 6849.7812 90.1011 -67965.8196 -618.3621 0.0000 0.0000 21837.7270 -27580.9364 308.5999 -49418.6634 -27413.2423 309.3210 201.9044 196.3000 308779.4853 26.3489 26.1605 PRESSURE: 48598500 -851.775 133.821 -23.6677 133.821 -814.372 76.0044 -23.6677 76.0044 -6.66291 GPRESSURE: 48598500 -746.346 63.8761 -177.245 120.901 -766.246 186.918 -17.9297 106.624 -70.9901 PRESSAVG: 48598500 -32.4252 -6.68417 -43.2163 -6.68417 -21.4023 70.5124 -43.2163 70.5124 4.42487 GPRESSAVG: 48598500 -30.2211 -5.44241 -44.2907 -6.11349 -20.001 71.067 -41.3871 68.9384 3.43498 TIMING: 48598500 CPU: 66525.2, 0.00900601/step Wall: 66525.2, 0.00900601/step, 3.50609 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48598500 1903.6112 10231.3498 6874.1571 78.4550 -67528.5087 -803.6324 0.0000 0.0000 21870.0235 -27374.5447 309.0563 -49244.5682 -27208.0859 309.2341 -557.6033 -527.8608 311756.1651 -16.4675 -15.5957 LDB: ============= START OF LOAD BALANCING ============== 66530.8 LDB: ============== END OF LOAD BALANCING =============== 66530.8 LDB: =============== DONE WITH MIGRATION ================ 66530.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66531.1 LDB: Largest compute 280 load 0.045179 is 15.0% of average load 0.301944 LDB: Average compute 0.011403 is 3.8% of average load 0.301944 LDB: TIME 66531.1 LOAD: AVG 0.301944 MAX 0.322703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66531.1 LOAD: AVG 0.301944 MAX 0.322703 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66531.1 LOAD: AVG 0.301944 MAX 0.320004 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66531.1 LDB: =============== DONE WITH MIGRATION ================ 66531.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48599000 270.714 11.5783 263.617 11.5783 439.886 147.262 263.617 147.262 365.145 GPRESSURE: 48599000 241.489 73.8885 438.833 -127.221 484.892 228.78 303.96 187.144 392.173 PRESSAVG: 48599000 -45.6307 21.0813 -17.5655 21.0813 -16.3391 -33.876 -17.5655 -33.876 -18.4073 GPRESSAVG: 48599000 -45.6194 21.9314 -15.1788 17.8998 -16.5675 -33.805 -19.032 -34.3816 -18.7042 TIMING: 48599000 CPU: 66529.7, 0.00905918/step Wall: 66529.7, 0.00905918/step, 3.52553 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48599000 1812.3470 10271.8349 6892.0443 80.3913 -67683.7472 -683.9639 0.0000 0.0000 21882.2579 -27428.8357 309.2292 -49311.0936 -27265.1617 309.6319 358.5819 372.8517 310027.3592 -26.7923 -26.9637 PRESSURE: 48599500 -282.537 365.045 200.798 365.045 237.004 246.233 200.798 246.233 417.308 GPRESSURE: 48599500 -97.0893 209.474 88.9132 127.774 84.1154 234.386 56.917 175.643 386.413 PRESSAVG: 48599500 12.0178 -9.40677 -49.1648 -9.40677 22.6192 -41.8843 -49.1648 -41.8843 11.8879 GPRESSAVG: 48599500 10.5925 -10.4514 -50.0919 -6.98286 21.6963 -41.5186 -48.9093 -39.1081 13.751 TIMING: 48599500 CPU: 66534.2, 0.00891067/step Wall: 66534.2, 0.00891067/step, 3.4665 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48599500 1854.8568 10400.8057 6851.6107 103.9863 -67943.3756 -628.6388 0.0000 0.0000 21845.6385 -27515.1165 308.7117 -49360.7550 -27352.3127 308.8431 123.9249 124.4798 309572.3501 15.5083 15.3466 WRITING COORDINATES TO DCD FILE AT STEP 48600000 WRITING COORDINATES TO RESTART FILE AT STEP 48600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48600000 -69.0666 73.2495 -366.673 73.2495 118.267 324.639 -366.673 324.639 297.753 GPRESSURE: 48600000 171.296 -78.5741 -327.759 134.909 9.94127 170.3 -281.142 524.849 192.56 PRESSAVG: 48600000 76.195 -42.6245 -6.39131 -42.6245 -35.0686 -59.3533 -6.39131 -59.3533 6.75243 GPRESSAVG: 48600000 79.0881 -42.4827 -6.11677 -42.0933 -35.5192 -59.5953 -7.15541 -58.3848 6.12602 TIMING: 48600000 CPU: 66538.7, 0.00894389/step Wall: 66538.7, 0.00894389/step, 3.47818 hours remaining, 3763.390625 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: 48600000 1868.8993 10394.8540 6837.9107 102.2470 -67498.8290 -785.3799 0.0000 0.0000 21930.8966 -27149.4012 309.9166 -49080.2978 -26977.7803 309.0328 115.6512 124.5988 310078.1956 15.9596 16.5650 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48600000 PRESSURE: 48600500 -2.30259 463.393 -164.48 463.393 123.67 7.22393 -164.48 7.22393 142.948 GPRESSURE: 48600500 51.4985 293.482 -239.71 324.916 96.0234 56.1174 -205.898 -9.77236 271.405 PRESSAVG: 48600500 60.8558 -3.10873 23.8182 -3.10873 -43.7313 -65.9008 23.8182 -65.9008 11.113 GPRESSAVG: 48600500 60.3653 -2.79865 24.3136 -4.68609 -45.2442 -65.3594 22.8096 -68.1716 11.0631 TIMING: 48600500 CPU: 66543.1, 0.00896538/step Wall: 66543.1, 0.00896538/step, 3.48529 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48600500 1847.7610 10330.6007 6894.4676 81.3430 -67507.3865 -746.1337 0.0000 0.0000 21920.5896 -27178.7582 309.7709 -49099.3478 -27002.1012 310.2173 88.1053 139.6425 310283.1130 9.4125 8.7281 LDB: ============= START OF LOAD BALANCING ============== 66545.1 LDB: ============== END OF LOAD BALANCING =============== 66545.1 LDB: =============== DONE WITH MIGRATION ================ 66545.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66545.5 LDB: Largest compute 280 load 0.045954 is 15.3% of average load 0.300304 LDB: Average compute 0.011338 is 3.8% of average load 0.300304 LDB: TIME 66545.5 LOAD: AVG 0.300304 MAX 0.336363 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66545.5 LOAD: AVG 0.300304 MAX 0.336363 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66545.5 LOAD: AVG 0.300304 MAX 0.318192 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66545.5 LDB: =============== DONE WITH MIGRATION ================ 66545.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48601000 337.51 186.182 176.628 186.182 91.0688 115.338 176.628 115.338 290.257 GPRESSURE: 48601000 391.494 242.436 384.023 67.5244 -5.41244 202.247 39.0608 -16.1732 384.471 PRESSAVG: 48601000 33.3526 52.8078 14.0894 52.8078 -28.7647 -27.8426 14.0894 -27.8426 1.86225 GPRESSAVG: 48601000 34.4326 54.204 12.9252 52.259 -28.7421 -27.6494 15.0766 -26.9886 0.831977 TIMING: 48601000 CPU: 66547.6, 0.00896984/step Wall: 66547.6, 0.00896984/step, 3.48578 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48601000 1842.0066 10413.8451 6925.2733 72.4930 -67664.3826 -690.8281 0.0000 0.0000 22064.8274 -27036.7654 311.8092 -49101.5928 -26849.9831 311.2013 239.6119 256.8509 309675.8014 2.1500 2.1741 PRESSURE: 48601500 -117.924 -53.7073 -225.479 -53.7073 -520.241 86.9206 -225.479 86.9206 -796.176 GPRESSURE: 48601500 -125.24 -12.0527 -220.594 141.134 -498.205 34.1739 -102.267 -8.08159 -747.982 PRESSAVG: 48601500 82.0252 32.7857 30.2273 32.7857 -17.1753 -60.3211 30.2273 -60.3211 -6.12812 GPRESSAVG: 48601500 80.5693 32.152 30.1553 33.3181 -14.3218 -62.8943 29.7719 -60.3602 -6.44463 TIMING: 48601500 CPU: 66552.1, 0.0089984/step Wall: 66552.1, 0.0089984/step, 3.49563 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48601500 1868.9326 10362.7759 6915.9737 88.6757 -67592.6144 -805.0744 0.0000 0.0000 22161.0051 -27000.3257 313.1684 -49161.3309 -26828.4356 311.8827 -478.1135 -457.1421 310852.5620 19.5739 19.9343 PRESSURE: 48602000 327.716 325.52 242.94 325.52 -350.99 -100.305 242.94 -100.305 481.198 GPRESSURE: 48602000 240.791 156.072 373.641 257.131 -273.277 -85.4189 442.583 -375.292 582.252 PRESSAVG: 48602000 8.98195 17.9999 -60.1698 17.9999 -23.0111 -25.899 -60.1698 -25.899 -26.5236 GPRESSAVG: 48602000 9.06192 19.1464 -59.3769 16.9273 -22.9201 -25.9544 -62.8647 -28.3207 -25.604 TIMING: 48602000 CPU: 66556.6, 0.00898748/step Wall: 66556.6, 0.00898748/step, 3.49014 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48602000 1880.8768 10322.9961 6905.7465 87.0322 -67544.5497 -855.4312 0.0000 0.0000 22074.1218 -27129.2075 311.9406 -49203.3293 -26954.6264 311.2715 152.6413 183.2551 310867.8794 -13.5176 -13.1541 LDB: ============= START OF LOAD BALANCING ============== 66559.5 LDB: ============== END OF LOAD BALANCING =============== 66559.5 LDB: =============== DONE WITH MIGRATION ================ 66559.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66559.8 LDB: Largest compute 280 load 0.045447 is 15.2% of average load 0.299576 LDB: Average compute 0.011369 is 3.8% of average load 0.299576 LDB: TIME 66559.8 LOAD: AVG 0.299576 MAX 0.326308 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66559.8 LOAD: AVG 0.299576 MAX 0.326308 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66559.8 LOAD: AVG 0.299576 MAX 0.317508 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66559.8 LDB: =============== DONE WITH MIGRATION ================ 66559.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48602500 -533.336 -428.052 46.8777 -428.052 120.158 -264.339 46.8777 -264.339 129.896 GPRESSURE: 48602500 -572.796 -253.12 98.2653 -351.158 185.312 -191.652 -66.1971 -177.785 104.008 PRESSAVG: 48602500 16.5836 -29.7941 -14.6017 -29.7941 -23.7997 -69.2575 -14.6017 -69.2575 7.78202 GPRESSAVG: 48602500 15.2251 -30.9714 -15.489 -28.5586 -25.2253 -68.534 -14.9826 -67.4319 7.00838 TIMING: 48602500 CPU: 66561.1, 0.00897443/step Wall: 66561.1, 0.00897443/step, 3.48382 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48602500 1876.3099 10415.3610 6811.2453 74.8440 -67702.9644 -670.2741 0.0000 0.0000 22018.6194 -27176.8589 311.1562 -49195.4783 -26993.3643 311.4287 -94.4273 -94.4919 311100.6419 0.1886 -0.9973 PRESSURE: 48603000 -70.6052 7.72499 32.9762 7.72499 -50.1179 50.6343 32.9762 50.6343 10.8744 GPRESSURE: 48603000 -122.184 -226.977 -55.4504 -242.436 -94.5577 262.754 19.2832 -29.0713 131.846 PRESSAVG: 48603000 17.5023 -6.44389 18.1423 -6.44389 -0.962119 -87.7691 18.1423 -87.7691 -13.5973 GPRESSAVG: 48603000 15.9396 -8.19175 18.1059 -8.6996 0.0742504 -88.1704 15.9375 -86.8434 -14.6291 TIMING: 48603000 CPU: 66565.6, 0.00895317/step Wall: 66565.6, 0.00895317/step, 3.47433 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48603000 1879.3526 10514.8169 6895.8223 90.4954 -67473.4305 -917.0155 0.0000 0.0000 21995.7384 -27014.2203 310.8329 -49009.9587 -26848.9375 311.0028 -36.6163 -28.2988 310041.4418 0.9810 0.4616 PRESSURE: 48603500 -326.093 12.7511 27.4186 12.7511 -375.411 -223.189 27.4186 -223.189 -695.182 GPRESSURE: 48603500 -395.51 -81.2216 80.5116 -49.7006 -299.175 -223.885 -67.9317 -252.58 -669.289 PRESSAVG: 48603500 -15.2536 -19.0981 -19.0225 -19.0981 44.2653 37.4203 -19.0225 37.4203 -1.29566 GPRESSAVG: 48603500 -15.5693 -18.286 -18.7089 -16.8745 44.5491 38.2128 -16.9318 36.01 -1.17137 TIMING: 48603500 CPU: 66570.1, 0.00893411/step Wall: 66570.1, 0.00893411/step, 3.46569 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48603500 1893.7443 10282.1271 6864.2188 79.4410 -67524.2611 -900.4229 0.0000 0.0000 21928.3698 -27376.7830 309.8809 -49305.1528 -27206.9490 310.8478 -465.5622 -454.6577 311398.5290 9.2387 9.2695 LDB: ============= START OF LOAD BALANCING ============== 66573.8 LDB: ============== END OF LOAD BALANCING =============== 66573.8 LDB: =============== DONE WITH MIGRATION ================ 66573.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66574.1 LDB: Largest compute 280 load 0.043249 is 14.4% of average load 0.300363 LDB: Average compute 0.011367 is 3.8% of average load 0.300363 LDB: TIME 66574.1 LOAD: AVG 0.300363 MAX 0.323342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66574.1 LOAD: AVG 0.300363 MAX 0.323342 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66574.1 LOAD: AVG 0.300363 MAX 0.317606 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66574.2 LDB: =============== DONE WITH MIGRATION ================ 66574.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48604000 113.557 90.1662 230.292 90.1662 3.99209 -195.839 230.292 -195.839 552.796 GPRESSURE: 48604000 218.449 41.4751 237.572 59.7828 152.734 -98.3507 200.7 93.8242 276.959 PRESSAVG: 48604000 -12.3217 48.5651 -54.1104 48.5651 32.2941 -47.143 -54.1104 -47.143 -9.92557 GPRESSAVG: 48604000 -11.2402 47.348 -53.7424 48.7291 31.7275 -47.0432 -54.6472 -44.212 -7.83156 TIMING: 48604000 CPU: 66574.5, 0.00892462/step Wall: 66574.5, 0.00892462/step, 3.46077 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48604000 1853.9756 10364.8097 6838.1425 74.7543 -67884.9913 -477.6859 0.0000 0.0000 21873.0727 -27357.9224 309.0994 -49230.9951 -27186.5772 310.2507 223.4482 216.0475 310415.8345 3.3489 4.2186 PRESSURE: 48604500 -243.533 -183.761 -303.388 -183.761 -9.59052 -460.675 -303.388 -460.675 275.038 GPRESSURE: 48604500 -260.291 -158.67 -307.512 -50.3322 194.83 -540.204 -187.656 -505.195 167.392 PRESSAVG: 48604500 46.4107 -47.7171 10.9651 -47.7171 -45.488 47.3955 10.9651 47.3955 11.935 GPRESSAVG: 48604500 46.5725 -45.5786 10.1393 -49.0589 -46.5384 48.6118 11.8462 45.2094 11.3461 TIMING: 48604500 CPU: 66579, 0.00895724/step Wall: 66579, 0.00895724/step, 3.47217 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48604500 1773.4868 10399.1902 6835.4725 79.6759 -67880.1090 -615.3696 0.0000 0.0000 21796.8876 -27610.7657 308.0228 -49407.6533 -27428.1688 309.3235 7.3051 33.9769 310684.3719 4.2859 3.7934 WRITING COORDINATES TO DCD FILE AT STEP 48605000 WRITING COORDINATES TO RESTART FILE AT STEP 48605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48605000 -196.891 -117.211 -297.038 -117.211 262.963 263.222 -297.038 263.222 -231.303 GPRESSURE: 48605000 -101.016 -156.587 -195.7 -65.0959 272.31 101.884 -266.513 386.568 -305.025 PRESSAVG: 48605000 -37.5439 -70.7918 -23.5095 -70.7918 -24.744 -41.329 -23.5095 -41.329 10.4706 GPRESSAVG: 48605000 -37.8864 -70.7852 -24.0415 -70.1749 -24.6462 -42.2489 -26.3615 -41.8323 10.214 TIMING: 48605000 CPU: 66583.5, 0.00898256/step Wall: 66583.5, 0.00898256/step, 3.48074 hours remaining, 3763.390625 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: 48605000 1857.4784 10267.3590 6823.5858 88.8530 -67762.1550 -591.9388 0.0000 0.0000 21728.7260 -27588.0917 307.0596 -49316.8177 -27415.8685 307.6206 -55.0772 -44.5769 310261.8350 -17.2725 -17.4395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48605000 LDB: ============= START OF LOAD BALANCING ============== 66588.1 LDB: ============== END OF LOAD BALANCING =============== 66588.1 LDB: =============== DONE WITH MIGRATION ================ 66588.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66588.5 LDB: Largest compute 280 load 0.047623 is 15.8% of average load 0.300776 LDB: Average compute 0.011372 is 3.8% of average load 0.300776 LDB: TIME 66588.5 LOAD: AVG 0.300776 MAX 0.327147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66588.5 LOAD: AVG 0.300776 MAX 0.327147 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66588.5 LOAD: AVG 0.300776 MAX 0.318643 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66588.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66588.5 PRESSURE: 48605500 123.987 -412.123 -49.8172 -412.123 -168.849 358.905 -49.8172 358.905 -61.0486 GPRESSURE: 48605500 265.705 -254.666 -108.477 -281.722 -190.903 284.164 -18.149 181.804 -140.426 PRESSAVG: 48605500 33.9129 11.1035 -27.3166 11.1035 24.031 46.9161 -27.3166 46.9161 -28.0438 GPRESSAVG: 48605500 33.8836 11.0987 -27.1496 10.5176 22.8957 48.2719 -29.276 45.4639 -27.8166 TIMING: 48605500 CPU: 66588, 0.00893965/step Wall: 66588, 0.00893965/step, 3.46287 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48605500 1853.1707 10325.6660 6790.9773 78.9994 -67625.7779 -827.4323 0.0000 0.0000 22039.2934 -27365.1034 311.4484 -49404.3969 -27195.5078 308.9297 -35.3036 -21.8746 310239.6699 9.9667 9.6542 PRESSURE: 48606000 521.193 60.3546 -74.8482 60.3546 189.125 -126.761 -74.8482 -126.761 89.2949 GPRESSURE: 48606000 486.744 35.1637 -57.9571 56.3147 300.219 -55.3852 72.7028 60.971 36.4646 PRESSAVG: 48606000 -29.9704 -0.173939 -24.9172 -0.173939 60.2213 66.2526 -24.9172 66.2526 8.84634 GPRESSAVG: 48606000 -30.395 -1.32965 -24.8515 -0.411195 61.8762 66.6424 -23.075 67.9853 9.09485 TIMING: 48606000 CPU: 66592.4, 0.00885337/step Wall: 66592.4, 0.00885337/step, 3.42822 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48606000 1870.4250 10346.5910 6858.4895 98.6826 -67867.0810 -482.1762 0.0000 0.0000 22004.4052 -27170.6638 310.9554 -49175.0690 -27004.8714 309.7153 266.5374 274.4760 312074.0814 13.0324 13.5253 PRESSURE: 48606500 -751.647 136.797 241.912 136.797 -22.7655 227.095 241.912 227.095 -88.2859 GPRESSURE: 48606500 -492.96 6.37263 53.9748 65.4191 -144.297 77.5744 358.303 237.474 -169.673 PRESSAVG: 48606500 25.996 27.7047 -34.8274 27.7047 -35.3048 32.9693 -34.8274 32.9693 -8.06771 GPRESSAVG: 48606500 26.0207 27.6017 -35.8101 29.1039 -36.8288 32.825 -34.0401 33.9412 -7.78965 TIMING: 48606500 CPU: 66596.8, 0.00887151/step Wall: 66596.8, 0.00887151/step, 3.43401 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48606500 1834.9182 10368.5758 6861.9367 80.7216 -67640.5946 -770.5143 0.0000 0.0000 22046.6771 -27218.2794 311.5527 -49264.9566 -27048.4252 310.4935 -287.5661 -268.9768 311684.9551 -5.7922 -6.1992 LDB: ============= START OF LOAD BALANCING ============== 66602.3 LDB: ============== END OF LOAD BALANCING =============== 66602.3 LDB: =============== DONE WITH MIGRATION ================ 66602.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66602.7 LDB: Largest compute 280 load 0.045306 is 15.1% of average load 0.299448 LDB: Average compute 0.011313 is 3.8% of average load 0.299448 LDB: TIME 66602.7 LOAD: AVG 0.299448 MAX 0.320809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66602.7 LOAD: AVG 0.299448 MAX 0.320809 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66602.7 LOAD: AVG 0.299448 MAX 0.316789 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66602.7 LDB: =============== DONE WITH MIGRATION ================ 66602.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48607000 28.3949 57.7182 -70.1416 57.7182 -61.8049 -399.874 -70.1416 -399.874 242.226 GPRESSURE: 48607000 103.629 -194.886 28.5588 -47.8366 23.739 -524.047 -35.0281 -228.914 129.465 PRESSAVG: 48607000 46.4505 -16.006 55.8452 -16.006 -16.1362 -14.3331 55.8452 -14.3331 -13.2101 GPRESSAVG: 48607000 48.0731 -18.3364 55.2348 -16.8751 -15.0938 -14.2543 54.8943 -13.2622 -14.4004 TIMING: 48607000 CPU: 66601.3, 0.00887215/step Wall: 66601.3, 0.00887215/step, 3.43303 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48607000 1879.2921 10367.7049 6886.1266 90.4315 -67673.3606 -573.7136 0.0000 0.0000 21909.9064 -27113.6129 309.6200 -49023.5193 -26945.5624 310.1054 69.6053 85.6109 312558.9659 5.7014 6.1929 PRESSURE: 48607500 234.529 223.815 -226.11 223.815 28.4329 149.846 -226.11 149.846 207.581 GPRESSURE: 48607500 326.693 314.728 -213.247 176.792 -52.0433 -53.3271 -103.368 203.563 251.375 PRESSAVG: 48607500 19.874 7.19689 -1.44607 7.19689 -45.6285 3.87094 -1.44607 3.87094 28.6534 GPRESSAVG: 48607500 18.2666 8.63282 -2.52078 7.18614 -43.9959 1.7917 -0.993553 5.8535 28.283 TIMING: 48607500 CPU: 66605.7, 0.00886222/step Wall: 66605.7, 0.00886222/step, 3.42796 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48607500 1839.0794 10339.2857 6922.7668 82.5511 -67799.7889 -621.0048 0.0000 0.0000 21958.9572 -27278.1537 310.3131 -49237.1108 -27102.5638 310.4538 156.8479 175.3416 311268.0153 0.9663 0.8512 PRESSURE: 48608000 -86.691 -102.286 231.652 -102.286 548.586 -283.599 231.652 -283.599 34.8597 GPRESSURE: 48608000 -93.6694 -133.151 279.952 -10.1516 609.738 -149.998 314.687 -353.219 71.0787 PRESSAVG: 48608000 68.1897 -19.5876 -55.1137 -19.5876 -16.0395 39.2515 -55.1137 39.2515 20.9622 GPRESSAVG: 48608000 70.3581 -18.6263 -56.2973 -18.4107 -16.911 42.4826 -54.073 39.9073 20.4002 TIMING: 48608000 CPU: 66610.2, 0.00893878/step Wall: 66610.2, 0.00893878/step, 3.45633 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48608000 1904.6424 10343.8212 6891.9395 90.2839 -68034.6198 -398.5794 0.0000 0.0000 21866.4589 -27336.0534 309.0060 -49202.5123 -27169.3393 309.8045 165.5847 195.7158 310851.2766 24.3708 24.6158 PRESSURE: 48608500 679.412 305.692 70.7776 305.692 -161.476 -171.373 70.7776 -171.373 368.418 GPRESSURE: 48608500 573.471 178.247 122.488 338.783 -88.6317 -334.962 -58.4341 -65.6769 463.786 PRESSAVG: 48608500 34.545 -53.34 -25.9433 -53.34 -23.6524 -7.68515 -25.9433 -7.68515 -0.783843 GPRESSAVG: 48608500 37.1468 -53.4169 -27.0276 -54.663 -23.855 -7.45932 -27.6852 -7.65234 -0.30869 TIMING: 48608500 CPU: 66614.6, 0.00889041/step Wall: 66614.6, 0.0088904/step, 3.43639 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48608500 1803.3042 10281.6558 6869.4530 83.0404 -68050.7461 -443.5063 0.0000 0.0000 22100.0552 -27356.7438 312.3070 -49456.7990 -27184.7287 309.8680 295.4515 316.2085 310687.5436 3.3696 4.3277 LDB: ============= START OF LOAD BALANCING ============== 66616.5 LDB: ============== END OF LOAD BALANCING =============== 66616.5 LDB: =============== DONE WITH MIGRATION ================ 66616.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66616.9 LDB: Largest compute 280 load 0.047763 is 15.9% of average load 0.299499 LDB: Average compute 0.011345 is 3.8% of average load 0.299499 LDB: TIME 66616.9 LOAD: AVG 0.299499 MAX 0.328227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66616.9 LOAD: AVG 0.299499 MAX 0.328227 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66616.9 LOAD: AVG 0.299499 MAX 0.317434 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66616.9 LDB: =============== DONE WITH MIGRATION ================ 66616.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48609000 -725.697 -303.369 -225.076 -303.369 34.5713 -610.928 -225.076 -610.928 -113.044 GPRESSURE: 48609000 -752.15 -329.788 -419.984 -124.131 24.8304 -513.073 -178.318 -611.347 -28.3382 PRESSAVG: 48609000 6.35616 -76.6884 28.8886 -76.6884 -5.06349 3.94976 28.8886 3.94976 20.4264 GPRESSAVG: 48609000 7.93317 -75.4327 28.8039 -75.0365 -3.53352 2.63298 30.1092 5.29216 20.3189 TIMING: 48609000 CPU: 66619.1, 0.00899078/step Wall: 66619.1, 0.00899078/step, 3.47394 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48609000 1913.7650 10484.3377 6905.5398 86.8619 -67738.3425 -669.2707 0.0000 0.0000 21917.1721 -27099.9367 309.7226 -49017.1088 -26933.3835 309.9924 -268.0565 -251.8860 311307.1651 7.2397 8.2395 PRESSURE: 48609500 175.54 -198.376 284.322 -198.376 91.6017 75.3519 284.322 75.3519 129.678 GPRESSURE: 48609500 114.361 -375.662 193.744 -266.862 117.962 120.167 241.843 160.908 132.632 PRESSAVG: 48609500 44.9045 -31.2314 -18.2341 -31.2314 -55.2323 41.3217 -18.2341 41.3217 27.5101 GPRESSAVG: 48609500 45.3724 -31.9485 -18.1623 -31.8595 -54.97 40.4955 -18.0001 41.4669 26.8755 TIMING: 48609500 CPU: 66623.6, 0.00905718/step Wall: 66623.6, 0.00905718/step, 3.49833 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48609500 1861.2091 10466.8290 6935.6619 78.9267 -67760.7069 -542.6659 0.0000 0.0000 21884.3842 -27076.3619 309.2593 -48960.7461 -26913.4190 310.3327 132.2730 121.6518 311448.5087 5.7274 5.7593 WRITING COORDINATES TO DCD FILE AT STEP 48610000 WRITING COORDINATES TO RESTART FILE AT STEP 48610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48610000 791.811 -474.27 255.306 -474.27 279.605 190.994 255.306 190.994 125.641 GPRESSURE: 48610000 800.54 -191.726 70.805 -350.699 203.783 26.6659 443.363 40.0488 223.575 PRESSAVG: 48610000 30.0629 7.42984 -4.41007 7.42984 12.2636 34.9645 -4.41007 34.9645 18.0038 GPRESSAVG: 48610000 29.6787 9.87062 -4.97267 6.5126 12.6027 33.3458 -5.28345 33.2792 17.3618 TIMING: 48610000 CPU: 66628.2, 0.00912245/step Wall: 66628.2, 0.00912245/step, 3.52228 hours remaining, 3763.390625 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: 48610000 1806.9917 10325.6096 6903.0930 78.7327 -67896.6949 -571.8822 0.0000 0.0000 21869.8142 -27484.3360 309.0534 -49354.1502 -27319.7665 310.4070 399.0190 409.2991 309506.4689 20.1101 19.8811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48610000 LDB: ============= START OF LOAD BALANCING ============== 66631 LDB: ============== END OF LOAD BALANCING =============== 66631 LDB: =============== DONE WITH MIGRATION ================ 66631 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66631.4 LDB: Largest compute 280 load 0.043701 is 14.5% of average load 0.301027 LDB: Average compute 0.011381 is 3.8% of average load 0.301027 LDB: TIME 66631.4 LOAD: AVG 0.301027 MAX 0.330228 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66631.4 LOAD: AVG 0.301027 MAX 0.330228 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66631.4 LOAD: AVG 0.301027 MAX 0.318082 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66631.4 LDB: =============== DONE WITH MIGRATION ================ 66631.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48610500 26.4409 60.723 -581.575 60.723 -15.3808 -140.221 -581.575 -140.221 -176.635 GPRESSURE: 48610500 206.989 202.514 -505.219 97.2439 36.879 71.5242 -680.182 -29.3061 -288.071 PRESSAVG: 48610500 51.6354 9.25989 14.3827 9.25989 6.12821 -22.8594 14.3827 -22.8594 21.1451 GPRESSAVG: 48610500 51.2165 9.5758 15.8593 6.1018 7.63222 -21.515 14.0761 -23.6896 19.7527 TIMING: 48610500 CPU: 66632.7, 0.00899116/step Wall: 66632.7, 0.00899116/step, 3.47034 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48610500 1852.2654 10282.4767 6907.8089 69.7203 -67758.4099 -606.0289 0.0000 0.0000 21677.1779 -27574.9896 306.3311 -49252.1675 -27405.3780 308.1337 -55.1916 -14.7346 309894.7836 26.3029 26.2005 PRESSURE: 48611000 -506.806 409.168 -144.685 409.168 210.74 -80.1627 -144.685 -80.1627 281.231 GPRESSURE: 48611000 -306.445 290.209 -183.567 283.988 152.65 -211.768 -238.307 -181.609 191.573 PRESSAVG: 48611000 73.804 -21.4695 -13.564 -21.4695 -7.33365 -40.7179 -13.564 -40.7179 11.0307 GPRESSAVG: 48611000 72.8789 -23.143 -12.3435 -20.5206 -7.46371 -42.1242 -13.7185 -41.8784 9.42497 TIMING: 48611000 CPU: 66637.2, 0.00908651/step Wall: 66637.2, 0.00908651/step, 3.50588 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48611000 1916.1261 10243.3829 6835.8469 87.4745 -67367.2998 -843.3826 0.0000 0.0000 21755.7101 -27372.1417 307.4409 -49127.8519 -27205.5084 309.0703 -4.9453 12.5929 310810.5525 25.8337 24.9467 PRESSURE: 48611500 -109.124 -20.6066 -538.938 -20.6066 -307.682 -329.889 -538.938 -329.889 517.933 GPRESSURE: 48611500 -88.0277 13.9501 -557.742 -35.6379 -271.622 -338.982 -356.382 -240.332 389.61 PRESSAVG: 48611500 -52.3003 44.012 -37.254 44.012 43.9316 -6.89051 -37.254 -6.89051 -18.1359 GPRESSAVG: 48611500 -52.5802 45.11 -38.2904 41.5134 45.7398 -7.85122 -35.8488 -8.11042 -17.1354 TIMING: 48611500 CPU: 66641.7, 0.00894019/step Wall: 66641.7, 0.00894019/step, 3.44818 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48611500 1815.9222 10290.4881 6866.1835 80.4620 -67542.3279 -771.0304 0.0000 0.0000 21938.2368 -27322.0658 310.0203 -49260.3026 -27151.7317 309.1881 33.7087 9.9868 311057.0913 -8.8349 -7.9919 LDB: ============= START OF LOAD BALANCING ============== 66645.4 LDB: ============== END OF LOAD BALANCING =============== 66645.4 LDB: =============== DONE WITH MIGRATION ================ 66645.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66645.8 LDB: Largest compute 280 load 0.044866 is 15.0% of average load 0.299440 LDB: Average compute 0.011353 is 3.8% of average load 0.299440 LDB: TIME 66645.8 LOAD: AVG 0.29944 MAX 0.329843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66645.8 LOAD: AVG 0.29944 MAX 0.329843 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66645.8 LOAD: AVG 0.29944 MAX 0.317325 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66645.8 LDB: =============== DONE WITH MIGRATION ================ 66645.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48612000 363.171 -147.868 -337.219 -147.868 -390.529 123.013 -337.219 123.013 -226.591 GPRESSURE: 48612000 260.974 -172.697 -268.02 -37.3467 -403.457 36.7126 -511.417 29.3398 -113.709 PRESSAVG: 48612000 76.9676 -11.5534 3.48296 -11.5534 -36.1843 -14.3804 3.48296 -14.3804 11.2313 GPRESSAVG: 48612000 78.4198 -10.2639 4.3757 -10.1461 -36.1136 -15.2751 2.45313 -14.6891 12.5995 TIMING: 48612000 CPU: 66646.2, 0.00897295/step Wall: 66646.2, 0.00897295/step, 3.45957 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48612000 1848.7298 10289.4977 6863.5524 68.8111 -67786.7233 -678.7315 0.0000 0.0000 21909.5642 -27485.2997 309.6151 -49394.8639 -27325.5782 308.4908 -84.6499 -85.3973 310815.9411 17.3382 18.3019 PRESSURE: 48612500 -75.7888 -516.144 56.2578 -516.144 512.06 -102.428 56.2578 -102.428 -139.752 GPRESSURE: 48612500 -96.6549 -203.626 36.5432 -655.661 561.656 -61.3346 -236.982 -286.523 -210.364 PRESSAVG: 48612500 61.1794 -30.8995 -53.0769 -30.8995 35.4317 30.921 -53.0769 30.921 0.815318 GPRESSAVG: 48612500 60.3382 -31.3438 -53.2813 -30.1498 36.8559 30.088 -52.5248 32.1768 1.20195 TIMING: 48612500 CPU: 66650.6, 0.0088865/step Wall: 66650.6, 0.0088865/step, 3.425 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48612500 1897.8936 10315.1253 6870.7449 79.9373 -67858.0870 -648.2874 0.0000 0.0000 22003.6513 -27339.0220 310.9447 -49342.6733 -27168.0711 309.0073 98.8398 84.8789 310657.4559 32.4755 32.7987 PRESSURE: 48613000 421.791 -271.315 -226.784 -271.315 1004.64 244.137 -226.784 244.137 646.901 GPRESSURE: 48613000 518.431 -287.742 -167.347 -124.688 950.001 161.593 -155.878 153.407 695.238 PRESSAVG: 48613000 45.4324 17.9977 48.1687 17.9977 -55.4491 -46.2595 48.1687 -46.2595 19.5608 GPRESSAVG: 48613000 45.0287 17.7406 49.1651 17.4767 -55.3087 -46.1871 49.1351 -46.1907 17.4378 TIMING: 48613000 CPU: 66655.1, 0.00890855/step Wall: 66655.1, 0.00890855/step, 3.43227 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48613000 1821.1913 10293.9924 6812.3754 76.6884 -67863.2257 -534.2635 0.0000 0.0000 21883.0868 -27510.1548 309.2409 -49393.2417 -27328.6571 309.5307 691.1100 721.2234 310059.2698 3.1814 2.3859 LDB: ============= START OF LOAD BALANCING ============== 66659.7 LDB: ============== END OF LOAD BALANCING =============== 66659.7 LDB: =============== DONE WITH MIGRATION ================ 66659.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66660.1 LDB: Largest compute 280 load 0.040409 is 13.4% of average load 0.300603 LDB: Average compute 0.011364 is 3.8% of average load 0.300603 LDB: TIME 66660.1 LOAD: AVG 0.300603 MAX 0.333996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66660.1 LOAD: AVG 0.300603 MAX 0.333996 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66660.1 LOAD: AVG 0.300603 MAX 0.317925 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66660.1 LDB: =============== DONE WITH MIGRATION ================ 66660.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48613500 -89.6 -16.6257 -51.7664 -16.6257 337.344 184.907 -51.7664 184.907 194.611 GPRESSURE: 48613500 -72.5302 217.663 -120.476 86.6659 304.315 313.77 -46.2654 66.0004 223.816 PRESSAVG: 48613500 -29.7364 -86.5843 -24.7684 -86.5843 43.4026 61.8875 -24.7684 61.8875 17.3272 GPRESSAVG: 48613500 -30.5841 -85.7946 -24.9907 -84.0381 45.847 58.8198 -24.0333 62.2878 18.0435 TIMING: 48613500 CPU: 66659.5, 0.00892926/step Wall: 66659.5, 0.00892926/step, 3.43901 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48613500 1896.1181 10292.4569 6815.2556 74.7835 -67534.6061 -737.0974 0.0000 0.0000 22051.0818 -27142.0076 311.6150 -49193.0895 -26971.0950 310.0536 147.4517 151.8669 313129.1023 10.3311 11.1022 PRESSURE: 48614000 -43.3516 230.212 4.36953 230.212 692.116 77.0657 4.36953 77.0657 -180.276 GPRESSURE: 48614000 163.289 78.2282 28.1268 339.346 445.725 105.604 -14.6986 -6.89634 -119.303 PRESSAVG: 48614000 -63.7136 27.6892 -54.8889 27.6892 14.5602 8.06457 -54.8889 8.06457 0.610824 GPRESSAVG: 48614000 -61.5322 28.7495 -54.0181 25.6333 14.0919 8.96499 -54.8763 7.88157 0.439809 TIMING: 48614000 CPU: 66664, 0.00887164/step Wall: 66664, 0.00887164/step, 3.41558 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48614000 1903.8919 10331.9669 6888.2602 74.7589 -67608.0097 -609.6278 0.0000 0.0000 21943.0196 -27075.7401 310.0879 -49018.7597 -26908.8494 310.8206 156.1628 163.2371 311324.1867 -16.1808 -15.6668 PRESSURE: 48614500 -98.7621 -129.863 167.416 -129.863 194.879 272.241 167.416 272.241 -543.76 GPRESSURE: 48614500 -154.382 -147.078 -14.8236 -355.058 296.245 257.986 78.1407 231.349 -510.524 PRESSAVG: 48614500 20.3725 74.6231 37.6341 74.6231 -43.4561 -14.8661 37.6341 -14.8661 -20.6246 GPRESSAVG: 48614500 19.9209 73.6469 34.6129 75.4952 -40.344 -15.6941 38.8182 -13.4649 -19.5772 TIMING: 48614500 CPU: 66668.4, 0.0088964/step Wall: 66668.4, 0.0088964/step, 3.42388 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48614500 1920.8097 10306.2757 6830.7599 80.6039 -67613.9890 -756.6621 0.0000 0.0000 22057.5680 -27174.6339 311.7066 -49232.2019 -27000.8462 311.6584 -149.2143 -122.8872 310110.2310 -14.5694 -13.3334 LDB: ============= START OF LOAD BALANCING ============== 66673.9 LDB: ============== END OF LOAD BALANCING =============== 66673.9 LDB: =============== DONE WITH MIGRATION ================ 66673.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66674.3 LDB: Largest compute 280 load 0.040854 is 13.6% of average load 0.299759 LDB: Average compute 0.011369 is 3.8% of average load 0.299759 LDB: TIME 66674.3 LOAD: AVG 0.299759 MAX 0.32342 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66674.3 LOAD: AVG 0.299759 MAX 0.32342 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66674.3 LOAD: AVG 0.299759 MAX 0.317452 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66674.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66674.3 WRITING COORDINATES TO DCD FILE AT STEP 48615000 WRITING COORDINATES TO RESTART FILE AT STEP 48615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48615000 129.561 20.6831 -203.617 20.6831 -53.1634 356.436 -203.617 356.436 347.788 GPRESSURE: 48615000 217.024 17.7814 -146.194 160.459 -65.6974 397.16 -238.777 224.483 302.383 PRESSAVG: 48615000 24.9227 -17.4503 1.71332 -17.4503 -15.1719 -74.664 1.71332 -74.664 -22.801 GPRESSAVG: 48615000 26.2324 -19.3219 6.0956 -15.0515 -15.375 -75.2599 -0.0871782 -75.621 -21.8439 TIMING: 48615000 CPU: 66672.9, 0.00898289/step Wall: 66672.9, 0.00898289/step, 3.45592 hours remaining, 3763.390625 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: 48615000 1900.1705 10586.6874 6862.7775 88.6330 -68104.1102 -519.9801 0.0000 0.0000 21983.1755 -27202.6464 310.6554 -49185.8219 -27031.2973 310.7059 141.3952 151.2366 310284.6200 -4.3501 -3.6622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48615000 PRESSURE: 48615500 -27.9835 -250.242 -208.312 -250.242 404.403 215.555 -208.312 215.555 -310.508 GPRESSURE: 48615500 -55.4803 -268.669 -211.891 -190.341 308.497 37.3048 14.7351 208.086 -108.716 PRESSAVG: 48615500 79.0321 17.0201 -7.65543 17.0201 -33.7554 -20.6365 -7.65543 -20.6365 -9.00734 GPRESSAVG: 48615500 78.1933 18.461 -9.22554 14.6564 -33.6546 -20.9708 -7.65419 -20.8392 -8.89682 TIMING: 48615500 CPU: 66677.4, 0.00896541/step Wall: 66677.4, 0.00896541/step, 3.44795 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48615500 1920.3547 10400.3733 6857.4849 86.6988 -67805.3440 -395.5859 0.0000 0.0000 21839.1914 -27096.8268 308.6206 -48936.0181 -26921.5343 312.0188 21.9705 48.1002 311346.5353 12.0898 11.8806 PRESSURE: 48616000 -594.041 -198.202 11.5042 -198.202 -489.586 -354.591 11.5042 -354.591 65.2348 GPRESSURE: 48616000 -375.746 6.87928 -30.1582 -358.541 -457.274 -363.265 -62.7685 -443.279 -126.904 PRESSAVG: 48616000 3.96939 -62.2675 49.8081 -62.2675 -23.1394 -56.3699 49.8081 -56.3699 -15.3863 GPRESSAVG: 48616000 4.91515 -61.4505 48.1696 -64.781 -24.8512 -55.4849 51.2647 -57.3596 -16.0364 TIMING: 48616000 CPU: 66681.8, 0.00884727/step Wall: 66681.8, 0.00884727/step, 3.40129 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48616000 1923.9418 10291.8606 6871.9199 79.0643 -67870.9744 -573.9600 0.0000 0.0000 22024.7621 -27253.3858 311.2430 -49278.1479 -27077.9485 310.8313 -339.4639 -319.9746 310989.0657 -11.5188 -11.9908 PRESSURE: 48616500 24.2522 267.352 -165.365 267.352 113.641 -237.396 -165.365 -237.396 -63.5103 GPRESSURE: 48616500 9.27979 247.565 -21.2409 55.3135 205.313 -124.002 -96.192 -177.691 -114.576 PRESSAVG: 48616500 -14.2667 40.4136 -12.4542 40.4136 -27.6504 -27.4743 -12.4542 -27.4743 5.78164 GPRESSAVG: 48616500 -13.4742 40.1693 -11.3164 39.7986 -26.8978 -29.2903 -14.1021 -26.5273 5.52302 TIMING: 48616500 CPU: 66686.3, 0.00887334/step Wall: 66686.3, 0.00887334/step, 3.41007 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48616500 1880.0803 10352.5518 6910.9823 76.5748 -67878.4164 -599.4231 0.0000 0.0000 21809.2455 -27448.4048 308.1975 -49257.6503 -27282.3089 310.6449 24.7944 33.3388 310949.0122 -12.0451 -11.6163 LDB: ============= START OF LOAD BALANCING ============== 66688.2 LDB: ============== END OF LOAD BALANCING =============== 66688.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66688.2 LDB: ============= START OF LOAD BALANCING ============== 66688.6 LDB: Largest compute 280 load 0.043617 is 14.6% of average load 0.299540 LDB: Average compute 0.011375 is 3.8% of average load 0.299540 LDB: TIME 66688.6 LOAD: AVG 0.29954 MAX 0.320782 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66688.6 LOAD: AVG 0.29954 MAX 0.320782 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66688.6 LOAD: AVG 0.29954 MAX 0.317311 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66688.6 LDB: =============== DONE WITH MIGRATION ================ 66688.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48617000 289.417 -6.2863 -22.2099 -6.2863 -76.2923 300.718 -22.2099 300.718 99.1925 GPRESSURE: 48617000 307.93 136.744 66.8855 -65.487 19.6704 243.47 -49.4359 390.86 4.61267 PRESSAVG: 48617000 95.7702 -56.7006 -26.9502 -56.7006 -70.7484 -9.3375 -26.9502 -9.3375 15.5229 GPRESSAVG: 48617000 95.2978 -59.995 -29.4205 -55.4247 -70.1808 -9.10772 -27.1417 -7.97915 14.3877 TIMING: 48617000 CPU: 66690.7, 0.00895508/step Wall: 66690.7, 0.00895508/step, 3.44024 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48617000 1843.6828 10410.5706 6862.7536 90.0555 -68079.6354 -512.2591 0.0000 0.0000 21855.6498 -27529.1823 308.8532 -49384.8321 -27352.6571 309.7228 104.1057 110.7377 309649.8964 13.5149 13.1683 PRESSURE: 48617500 -43.4059 260.077 -255.642 260.077 -693.168 75.1273 -255.642 75.1273 -608.725 GPRESSURE: 48617500 -104.011 260.606 -436.693 290.492 -725.81 -100.878 -118.057 187.117 -482.52 PRESSAVG: 48617500 61.3063 -47.3808 -0.132882 -47.3808 -64.8152 11.5816 -0.132882 11.5816 9.69913 GPRESSAVG: 48617500 62.3382 -46.8758 0.626465 -44.0646 -64.4674 10.311 -1.90284 10.057 9.97933 TIMING: 48617500 CPU: 66695.2, 0.00885662/step Wall: 66695.2, 0.00885662/step, 3.40119 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48617500 1864.0964 10412.0611 6842.2493 86.6175 -67695.7158 -692.0710 0.0000 0.0000 21864.1173 -27318.6451 308.9729 -49182.7624 -27152.5195 309.1350 -448.4330 -437.4467 311377.3256 2.0634 2.6167 PRESSURE: 48618000 327.405 171.497 -108.22 171.497 520.439 123.852 -108.22 123.852 194.849 GPRESSURE: 48618000 388.168 389.731 -213.121 251.076 483.146 46.2884 -176.974 263.485 172.003 PRESSAVG: 48618000 -55.4886 10.5236 -29.03 10.5236 21.6448 -12.9473 -29.03 -12.9473 14.4249 GPRESSAVG: 48618000 -56.7962 12.7202 -28.1616 9.11626 20.5631 -15.3484 -28.2123 -12.7908 15.1023 TIMING: 48618000 CPU: 66699.6, 0.00882946/step Wall: 66699.6, 0.00882946/step, 3.38953 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48618000 1823.7615 10307.6935 6878.1574 85.6809 -67794.9130 -782.9721 0.0000 0.0000 21954.5654 -27528.0265 310.2510 -49482.5919 -27356.0299 310.4215 347.5644 347.7725 308736.0688 -6.4730 -7.0436 LDB: ============= START OF LOAD BALANCING ============== 66702.4 LDB: ============== END OF LOAD BALANCING =============== 66702.4 LDB: =============== DONE WITH MIGRATION ================ 66702.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66702.8 LDB: Largest compute 280 load 0.040768 is 13.5% of average load 0.301040 LDB: Average compute 0.011393 is 3.8% of average load 0.301040 LDB: TIME 66702.8 LOAD: AVG 0.30104 MAX 0.321486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66702.8 LOAD: AVG 0.30104 MAX 0.321486 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66702.8 LOAD: AVG 0.30104 MAX 0.31872 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66702.8 LDB: =============== DONE WITH MIGRATION ================ 66702.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48618500 861.543 200.502 66.1857 200.502 -91.7589 -588.739 66.1857 -588.739 -26.7419 GPRESSURE: 48618500 931.009 81.9402 186.98 331.342 -109.504 -461.277 50.9646 -496.79 -32.9064 PRESSAVG: 48618500 2.1851 32.2842 4.72113 32.2842 -10.8103 -28.5992 4.72113 -28.5992 22.165 GPRESSAVG: 48618500 1.00916 33.4883 5.10371 31.463 -8.99668 -29.5198 5.13196 -31.3468 22.296 TIMING: 48618500 CPU: 66704, 0.00889353/step Wall: 66704, 0.00889353/step, 3.41289 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48618500 1852.5673 10401.5759 6843.9132 83.3017 -68257.9965 -467.9960 0.0000 0.0000 21962.2994 -27582.3351 310.3603 -49544.6345 -27412.3817 310.2942 247.6808 262.8663 308313.4482 4.5133 4.7695 PRESSURE: 48619000 -417.59 88.7043 25.889 88.7043 -409.748 84.716 25.889 84.716 -93.9029 GPRESSURE: 48619000 -391.181 11.867 -111.23 206.802 -435.65 -54.562 46.8079 232.94 -78.4836 PRESSAVG: 48619000 45.5046 6.17594 -9.06056 6.17594 -94.9279 -12.3474 -9.06056 -12.3474 0.26391 GPRESSAVG: 48619000 46.9347 7.34173 -9.06317 6.5642 -95.9525 -12.4936 -8.24139 -11.8324 -0.783469 TIMING: 48619000 CPU: 66708.4, 0.00881174/step Wall: 66708.4, 0.00881174/step, 3.38028 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48619000 1887.6347 10320.7267 6879.2702 90.7435 -67854.4665 -519.9321 0.0000 0.0000 22132.4316 -27063.5919 312.7646 -49196.0235 -26888.7264 310.5854 -307.0802 -301.7716 311235.1084 -16.3865 -16.6004 PRESSURE: 48619500 478.043 -79.1306 -170.959 -79.1306 -60.8526 -77.6317 -170.959 -77.6317 532.295 GPRESSURE: 48619500 523.305 -35.9238 -145.592 -229.075 153.32 -57.7568 -187.22 -68.9755 302.636 PRESSAVG: 48619500 46.9682 31.4269 26.0405 31.4269 -9.63144 11.7556 26.0405 11.7556 8.45877 GPRESSAVG: 48619500 46.4418 30.5251 26.5897 33.8764 -9.46772 11.1783 26.5024 9.9446 7.1236 TIMING: 48619500 CPU: 66712.9, 0.00885267/step Wall: 66712.9, 0.00885267/step, 3.39475 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48619500 1874.6413 10357.0463 6870.4956 92.0838 -67764.5252 -751.1240 0.0000 0.0000 22162.5889 -27158.7932 313.1907 -49321.3822 -26978.1373 311.2661 316.4951 326.4205 311305.9141 15.2652 14.6992 LDB: ============= START OF LOAD BALANCING ============== 66716.6 LDB: ============== END OF LOAD BALANCING =============== 66716.6 LDB: =============== DONE WITH MIGRATION ================ 66716.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66716.9 LDB: Largest compute 280 load 0.041018 is 13.7% of average load 0.300452 LDB: Average compute 0.011409 is 3.8% of average load 0.300452 LDB: TIME 66716.9 LOAD: AVG 0.300452 MAX 0.32882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66716.9 LOAD: AVG 0.300452 MAX 0.32882 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66716.9 LOAD: AVG 0.300452 MAX 0.31664 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66716.9 LDB: =============== DONE WITH MIGRATION ================ 66716.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48620000 WRITING COORDINATES TO RESTART FILE AT STEP 48620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48620000 -133.926 233.136 -205.725 233.136 -133.396 140.06 -205.725 140.06 134.235 GPRESSURE: 48620000 -208.99 102.676 -19.979 171.519 -147.444 -89.5477 67.4598 181.321 247.822 PRESSAVG: 48620000 17.1777 50.4765 -25.8181 50.4765 -1.49258 5.61094 -25.8181 5.61094 -6.09547 GPRESSAVG: 48620000 15.5957 48.5301 -24.9467 48.3879 -1.81013 5.45045 -24.3983 6.65818 -5.09332 TIMING: 48620000 CPU: 66717.3, 0.00885994/step Wall: 66717.3, 0.00885994/step, 3.39631 hours remaining, 3763.390625 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: 48620000 1849.4546 10484.7167 6916.2232 83.9618 -67886.3498 -739.2246 0.0000 0.0000 21928.5068 -27362.7113 309.8828 -49291.2181 -27194.0053 310.6052 -44.3625 -36.2038 309859.7878 3.1965 2.8974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48620000 PRESSURE: 48620500 487.498 52.3982 277.326 52.3982 -449.567 -36.0169 277.326 -36.0169 53.7566 GPRESSURE: 48620500 348.256 193.699 131.349 82.2502 -247.128 -234.636 331.782 -180.09 59.2733 PRESSAVG: 48620500 37.3219 67.8139 -14.4417 67.8139 19.9106 -1.00643 -14.4417 -1.00643 -10.0712 GPRESSAVG: 48620500 36.0252 69.8738 -14.7645 67.7825 21.8562 -1.43488 -15.1221 -3.69458 -10.9478 TIMING: 48620500 CPU: 66721.8, 0.00905009/step Wall: 66721.8, 0.00905009/step, 3.46794 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48620500 1875.6746 10425.2997 6930.1577 81.5790 -67855.8742 -662.0465 0.0000 0.0000 22020.6965 -27184.5130 311.1856 -49205.2096 -27014.3679 310.3121 30.5625 53.4671 310066.5123 15.7204 15.6445 PRESSURE: 48621000 28.41 -140.952 -251.76 -140.952 -241.36 -131.458 -251.76 -131.458 301.223 GPRESSURE: 48621000 109.895 -186.279 -248.088 -194.087 -116.243 -121.96 1.14649 -126.097 151.577 PRESSAVG: 48621000 -11.3315 -6.45841 -30.1587 -6.45841 45.392 1.43239 -30.1587 1.43239 -19.9018 GPRESSAVG: 48621000 -12.426 -8.65222 -30.5377 -7.44275 42.8732 1.95283 -31.3686 2.07683 -17.2928 TIMING: 48621000 CPU: 66726.3, 0.00887206/step Wall: 66726.3, 0.00887206/step, 3.39849 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48621000 1881.3552 10231.7908 6831.6179 72.3631 -67652.9243 -673.0565 0.0000 0.0000 21939.4774 -27369.3764 310.0378 -49308.8538 -27201.2031 309.6271 29.4243 48.4100 310280.0860 4.7196 4.3848 LDB: ============= START OF LOAD BALANCING ============== 66730.8 LDB: ============== END OF LOAD BALANCING =============== 66730.8 LDB: =============== DONE WITH MIGRATION ================ 66730.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66731.2 LDB: Largest compute 280 load 0.044108 is 14.7% of average load 0.299630 LDB: Average compute 0.011359 is 3.8% of average load 0.299630 LDB: TIME 66731.2 LOAD: AVG 0.29963 MAX 0.324345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66731.2 LOAD: AVG 0.29963 MAX 0.324345 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66731.2 LOAD: AVG 0.29963 MAX 0.317441 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66731.2 LDB: =============== DONE WITH MIGRATION ================ 66731.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48621500 -379.759 -211.254 -32.0713 -211.254 274.106 13.1743 -32.0713 13.1743 234.537 GPRESSURE: 48621500 -164.177 -273.039 -30.3967 -142.129 297.786 181.793 -38.6174 -125.908 71.8526 PRESSAVG: 48621500 -10.6546 13.9668 -42.5498 13.9668 23.2031 -13.405 -42.5498 -13.405 -6.01875 GPRESSAVG: 48621500 -8.56291 13.4977 -42.0943 14.7302 24.576 -13.5597 -43.2374 -15.2412 -5.55355 TIMING: 48621500 CPU: 66730.7, 0.00883002/step Wall: 66730.7, 0.00883002/step, 3.38116 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48621500 1869.0174 10371.1953 6921.9191 85.6735 -67920.4313 -670.0642 0.0000 0.0000 22015.6530 -27327.0372 311.1143 -49342.6902 -27147.7780 309.6486 42.9614 68.4872 310280.1548 2.1766 3.4865 PRESSURE: 48622000 -83.8808 51.0617 35.0817 51.0617 -416.139 -321.035 35.0817 -321.035 451.259 GPRESSURE: 48622000 -93.365 4.92964 -200.041 125.782 -303.46 -299.178 181.401 -270.559 411.207 PRESSAVG: 48622000 -64.6081 -16.9029 11.1472 -16.9029 67.8432 26.8156 11.1472 26.8156 22.7714 GPRESSAVG: 48622000 -65.8553 -16.5002 12.7455 -17.8789 68.0253 28.4854 10.1715 27.3516 25.0373 TIMING: 48622000 CPU: 66735.1, 0.00883305/step Wall: 66735.1, 0.00883305/step, 3.38109 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48622000 1913.9220 10430.1321 6860.4380 85.4935 -67707.0640 -714.0401 0.0000 0.0000 21997.8261 -27133.2925 310.8624 -49131.1186 -26967.6920 310.0891 -16.2539 4.7940 310704.5721 8.6688 9.0691 PRESSURE: 48622500 -651.328 112.77 -180.041 112.77 434.623 361.12 -180.041 361.12 334.213 GPRESSURE: 48622500 -376.192 -68.6186 -106.433 -6.32897 189.725 332.272 -49.2802 390.652 291.437 PRESSAVG: 48622500 -36.0302 -26.4569 -41.439 -26.4569 28.3229 -15.4575 -41.439 -15.4575 -29.653 GPRESSAVG: 48622500 -36.0869 -25.2503 -43.4092 -25.4766 27.5082 -16.4705 -37.96 -15.4722 -30.2428 TIMING: 48622500 CPU: 66739.5, 0.00886126/step Wall: 66739.5, 0.00886126/step, 3.39066 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48622500 1855.5786 10422.3945 6875.3761 83.6433 -67684.1767 -754.9535 0.0000 0.0000 21807.8615 -27394.2762 308.1779 -49202.1377 -27228.0572 310.6220 39.1693 34.9897 310141.5209 -12.4534 -12.9405 LDB: ============= START OF LOAD BALANCING ============== 66745 LDB: ============== END OF LOAD BALANCING =============== 66745 LDB: =============== DONE WITH MIGRATION ================ 66745 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66745.4 LDB: Largest compute 280 load 0.043698 is 14.6% of average load 0.299460 LDB: Average compute 0.011330 is 3.8% of average load 0.299460 LDB: TIME 66745.4 LOAD: AVG 0.29946 MAX 0.333513 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66745.4 LOAD: AVG 0.29946 MAX 0.333513 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66745.4 LOAD: AVG 0.29946 MAX 0.315486 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66745.4 LDB: =============== DONE WITH MIGRATION ================ 66745.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48623000 -114.895 -31.776 -579.886 -31.776 487.383 158.278 -579.886 158.278 476.242 GPRESSURE: 48623000 50.1163 -113.478 -468.869 23.6624 423.95 309.841 -564.36 -7.88411 469.608 PRESSAVG: 48623000 -45.7448 7.85802 -45.6429 7.85802 -20.7694 4.37353 -45.6429 4.37353 31.5955 GPRESSAVG: 48623000 -47.2591 3.48145 -44.3049 7.48684 -20.7306 4.39389 -48.0829 7.02618 31.3456 TIMING: 48623000 CPU: 66744, 0.00887104/step Wall: 66744, 0.00887104/step, 3.39317 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48623000 1883.6871 10350.4007 6840.3607 81.8272 -68085.4286 -392.8458 0.0000 0.0000 22064.9756 -27257.0231 311.8113 -49321.9988 -27088.2531 309.7664 282.9101 314.5581 310929.8041 -11.6396 -12.2147 PRESSURE: 48623500 121.686 -85.0056 243.01 -85.0056 -341.794 -35.4699 243.01 -35.4699 -76.4229 GPRESSURE: 48623500 63.7768 -160.712 118.42 -295.475 -311.984 4.78498 271.171 134.934 -2.54846 PRESSAVG: 48623500 44.8052 36.1468 4.58091 36.1468 -11.714 -57.2267 4.58091 -57.2267 -1.16794 GPRESSAVG: 48623500 45.7119 36.1146 3.7584 35.336 -12.3261 -58.855 5.30129 -57.7615 -1.26061 TIMING: 48623500 CPU: 66748.4, 0.00889494/step Wall: 66748.4, 0.00889494/step, 3.40108 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48623500 1902.1879 10341.4367 6837.8021 92.9082 -68079.0844 -571.1014 0.0000 0.0000 22028.5362 -27447.3148 311.2964 -49475.8509 -27270.0127 310.1818 -98.8436 -83.5851 311691.9409 10.6411 10.7084 PRESSURE: 48624000 157.969 310.788 -24.6055 310.788 -588.612 113.505 -24.6055 113.505 -136.639 GPRESSURE: 48624000 -37.2913 292.252 44.235 159.908 -351.73 77.2357 -8.50431 238.812 -46.3771 PRESSAVG: 48624000 31.6893 -2.00741 -1.98326 -2.00741 -28.9938 -11.2923 -1.98326 -11.2923 3.98256 GPRESSAVG: 48624000 29.9482 -2.19892 -1.42189 -2.10926 -28.0014 -11.2425 -3.20013 -9.67338 3.07267 TIMING: 48624000 CPU: 66752.8, 0.0088304/step Wall: 66752.8, 0.0088304/step, 3.37518 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48624000 1875.9214 10304.1199 6859.8986 83.3930 -68044.2107 -638.0716 0.0000 0.0000 22004.0945 -27554.8549 310.9510 -49558.9494 -27374.9946 309.2357 -189.0939 -145.1329 311280.8165 2.2260 1.6732 PRESSURE: 48624500 603.623 226.123 -270.05 226.123 212.046 -348.987 -270.05 -348.987 404.278 GPRESSURE: 48624500 663.144 292.492 -164.577 213.694 276.269 -413.718 -289.651 -143.975 322.616 PRESSAVG: 48624500 -54.201 7.18407 -18.3616 7.18407 23.1795 -60.7674 -18.3616 -60.7674 -20.6321 GPRESSAVG: 48624500 -52.8563 9.5444 -18.8147 8.10893 22.368 -59.7298 -18.1749 -60.7632 -20.9006 TIMING: 48624500 CPU: 66757.2, 0.00886527/step Wall: 66757.2, 0.00886527/step, 3.38727 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48624500 1950.4247 10262.3405 6866.0311 79.0900 -68205.6427 -446.4995 0.0000 0.0000 21976.0442 -27518.2118 310.5546 -49494.2560 -27351.0934 310.4563 406.6490 420.6764 308830.6858 -17.2179 -17.1296 LDB: ============= START OF LOAD BALANCING ============== 66759.2 LDB: ============== END OF LOAD BALANCING =============== 66759.2 LDB: =============== DONE WITH MIGRATION ================ 66759.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66759.5 LDB: Largest compute 280 load 0.047568 is 15.8% of average load 0.300833 LDB: Average compute 0.011416 is 3.8% of average load 0.300833 LDB: TIME 66759.6 LOAD: AVG 0.300833 MAX 0.322681 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66759.6 LOAD: AVG 0.300833 MAX 0.322681 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66759.6 LOAD: AVG 0.300833 MAX 0.318841 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66759.6 LDB: =============== DONE WITH MIGRATION ================ 66759.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48625000 WRITING COORDINATES TO RESTART FILE AT STEP 48625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48625000 296.784 98.1744 93.896 98.1744 214.938 -31.0648 93.896 -31.0648 220.77 GPRESSURE: 48625000 107.09 -101.282 -32.2269 7.28439 368.876 -38.635 150.141 -47.207 282.303 PRESSAVG: 48625000 -46.6253 -8.91145 -72.6645 -8.91145 45.6189 -14.5718 -72.6645 -14.5718 -21.1538 GPRESSAVG: 48625000 -48.4035 -11.7771 -72.2638 -6.717 43.7098 -13.4025 -72.0423 -13.8098 -20.0861 TIMING: 48625000 CPU: 66761.7, 0.00889584/step Wall: 66761.7, 0.00889584/step, 3.39772 hours remaining, 3763.390625 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: 48625000 1851.8998 10379.6693 6874.0578 86.7295 -67807.9429 -770.4329 0.0000 0.0000 22029.6043 -27356.4151 311.3115 -49386.0193 -27185.1663 310.6745 244.1642 252.7564 309432.5106 -7.3867 -8.2599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48625000 PRESSURE: 48625500 -215.164 381.669 119.883 381.669 -524.724 30.9179 119.883 30.9179 -1298.15 GPRESSURE: 48625500 -326.415 165.899 133.733 355.887 -528.039 -46.6637 88.2536 -45.1382 -1090.41 PRESSAVG: 48625500 -18.3172 -9.93997 -40.3483 -9.93997 8.08123 -8.34445 -40.3483 -8.34445 -14.4942 GPRESSAVG: 48625500 -19.5599 -8.4788 -44.2539 -8.28934 6.57639 -6.49619 -38.9955 -11.1509 -14.7864 TIMING: 48625500 CPU: 66766.1, 0.00884491/step Wall: 66766.1, 0.00884491/step, 3.37704 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48625500 1876.6933 10392.3359 6915.4053 83.2864 -67476.3691 -956.3519 0.0000 0.0000 21899.2695 -27265.7305 309.4696 -49165.0001 -27084.1778 310.6068 -679.3472 -648.2894 311281.0575 -8.2434 -9.2566 PRESSURE: 48626000 -267.449 -68.8685 -114.853 -68.8685 186.977 154.313 -114.853 154.313 -156.703 GPRESSURE: 48626000 -204.525 -131.524 -267.981 -0.347632 143.567 83.6014 -73.3975 -28.5822 -37.3098 PRESSAVG: 48626000 -32.0926 -26.5118 -9.49441 -26.5118 17.3292 7.22632 -9.49441 7.22632 -15.4429 GPRESSAVG: 48626000 -31.2592 -26.0665 -10.4176 -28.8691 16.7564 6.29589 -11.7157 6.81612 -17.0383 TIMING: 48626000 CPU: 66770.5, 0.00885669/step Wall: 66770.5, 0.00885669/step, 3.3803 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48626000 1866.0981 10405.4261 6942.6951 70.7916 -68076.7453 -536.8241 0.0000 0.0000 21873.7953 -27454.7633 309.1096 -49328.5586 -27285.2758 310.4444 -79.0585 -32.7561 309348.4512 -10.0687 -10.5137 LDB: ============= START OF LOAD BALANCING ============== 66773.4 LDB: ============== END OF LOAD BALANCING =============== 66773.4 LDB: =============== DONE WITH MIGRATION ================ 66773.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66773.7 LDB: Largest compute 280 load 0.046200 is 15.4% of average load 0.299863 LDB: Average compute 0.011368 is 3.8% of average load 0.299863 LDB: TIME 66773.7 LOAD: AVG 0.299863 MAX 0.322709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66773.7 LOAD: AVG 0.299863 MAX 0.322709 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66773.7 LOAD: AVG 0.299863 MAX 0.31783 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66773.7 LDB: =============== DONE WITH MIGRATION ================ 66773.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48626500 -183.653 111.146 -85.3119 111.146 -460.36 -204.794 -85.3119 -204.794 154.119 GPRESSURE: 48626500 -271.43 196.794 4.34205 178.905 -466.428 -107.513 -6.23635 -213.142 204.048 PRESSAVG: 48626500 -15.2618 -18.1021 -62.0379 -18.1021 -23.313 -58.9977 -62.0379 -58.9977 -10.2142 GPRESSAVG: 48626500 -15.7513 -20.4142 -62.3549 -17.9172 -23.2714 -58.5342 -61.2649 -59.4885 -8.52418 TIMING: 48626500 CPU: 66775, 0.0088558/step Wall: 66775, 0.0088558/step, 3.37873 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48626500 1914.1593 10391.7501 6836.9323 70.6418 -67964.9447 -571.6105 0.0000 0.0000 21755.5499 -27567.5217 307.4387 -49323.0716 -27394.9016 309.3614 -163.2981 -177.9368 311502.3208 -16.2630 -15.8489 PRESSURE: 48627000 -205.715 -139.971 -256.155 -139.971 31.6491 -156.914 -256.155 -156.914 -766.979 GPRESSURE: 48627000 -200.48 -297.36 -298.156 -406.129 -91.0523 -161.808 -375.301 -96.9198 -582.004 PRESSAVG: 48627000 42.7329 -43.0713 -86.4957 -43.0713 -34.4928 -25.5465 -86.4957 -25.5465 13.2524 GPRESSAVG: 48627000 41.992 -45.6382 -87.4503 -43.4781 -35.5622 -28.3894 -85.2797 -24.6357 14.4685 TIMING: 48627000 CPU: 66779.4, 0.0088542/step Wall: 66779.4, 0.00885421/step, 3.3769 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48627000 1838.6504 10375.5514 6870.5727 77.8385 -67850.1915 -547.2972 0.0000 0.0000 21658.3155 -27576.5602 306.0646 -49234.8756 -27404.1566 308.6180 -313.6817 -291.1787 310283.8543 7.1641 6.9661 PRESSURE: 48627500 -250.074 -305.863 -80.9629 -305.863 -187.788 6.64954 -80.9629 6.64954 296.302 GPRESSURE: 48627500 -292.833 -295.117 -38.3737 -227.309 -54.051 71.7445 -47.034 -174.406 247.826 PRESSAVG: 48627500 48.7215 5.27918 -101.8 5.27918 -74.9871 20.5908 -101.8 20.5908 18.4171 GPRESSAVG: 48627500 49.6585 4.55265 -101.683 4.49845 -73.5854 21.8298 -101.103 21.0085 17.847 TIMING: 48627500 CPU: 66783.8, 0.00885224/step Wall: 66783.8, 0.00885224/step, 3.37492 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48627500 1907.3756 10278.1222 6901.2889 74.7582 -67747.8143 -739.2383 0.0000 0.0000 22246.4666 -27079.0411 314.3761 -49325.5077 -26917.9534 310.0008 -47.1869 -33.0193 310398.1251 -2.6162 -2.0266 LDB: ============= START OF LOAD BALANCING ============== 66787.5 LDB: ============== END OF LOAD BALANCING =============== 66787.5 LDB: =============== DONE WITH MIGRATION ================ 66787.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66787.9 LDB: Largest compute 280 load 0.042668 is 14.1% of average load 0.301945 LDB: Average compute 0.011431 is 3.8% of average load 0.301945 LDB: TIME 66787.9 LOAD: AVG 0.301945 MAX 0.324428 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66787.9 LOAD: AVG 0.301945 MAX 0.324428 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66787.9 LOAD: AVG 0.301945 MAX 0.319255 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66787.9 LDB: =============== DONE WITH MIGRATION ================ 66787.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48628000 481.421 -260.24 38.8153 -260.24 -126.132 -287.544 38.8153 -287.544 932.884 GPRESSURE: 48628000 396.644 -143.873 118.143 -211.435 -58.125 -236.566 88.4713 -61.2911 1004.43 PRESSAVG: 48628000 22.7087 -99.4248 -73.8118 -99.4248 12.4895 -32.8653 -73.8118 -32.8653 -27.3044 GPRESSAVG: 48628000 22.6849 -100.01 -74.7065 -100.454 15.6048 -33.7068 -72.8373 -33.3688 -29.2047 TIMING: 48628000 CPU: 66788.3, 0.00886257/step Wall: 66788.3, 0.00886257/step, 3.37762 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48628000 1880.0207 10424.3793 6843.7734 88.5000 -67880.5598 -633.3879 0.0000 0.0000 22200.7059 -27076.5684 313.7294 -49277.2743 -26906.3306 312.3425 429.3908 447.6501 309339.8262 2.6313 3.0283 PRESSURE: 48628500 483.892 -181.953 -29.8135 -181.953 -733.957 -135.49 -29.8135 -135.49 -223.823 GPRESSURE: 48628500 638.432 -106.681 -44.7475 -214.775 -608.75 -106.977 -29.3417 -61.407 -403.929 PRESSAVG: 48628500 78.6288 -50.3645 -69.3206 -50.3645 -11.7007 4.67313 -69.3206 4.67313 2.8002 GPRESSAVG: 48628500 77.0845 -48.798 -70.0771 -49.8997 -10.7121 6.18207 -66.5238 4.16752 4.38441 TIMING: 48628500 CPU: 66792.7, 0.00885681/step Wall: 66792.7, 0.00885682/step, 3.3742 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48628500 1872.7526 10307.1650 6831.5527 83.6039 -67740.1664 -671.9912 0.0000 0.0000 21818.6103 -27498.4731 308.3298 -49317.0834 -27327.4697 309.7690 -157.9630 -124.7491 309804.5928 23.2428 23.5856 PRESSURE: 48629000 -14.0828 -356.483 -397.322 -356.483 -225.938 168.486 -397.322 168.486 276.584 GPRESSURE: 48629000 -41.1685 -512.223 -328.036 -248.755 -0.563459 210.206 -331.43 138.736 184.789 PRESSAVG: 48629000 97.8279 -45.0751 -29.2623 -45.0751 -62.5216 29.4177 -29.2623 29.4177 17.6195 GPRESSAVG: 48629000 97.3908 -46.9501 -30.3201 -43.3641 -62.8978 28.5543 -28.9675 28.8772 16.9136 TIMING: 48629000 CPU: 66797.1, 0.00888573/step Wall: 66797.1, 0.00888573/step, 3.38398 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48629000 1814.0893 10443.9806 6854.1091 92.6231 -67917.3693 -562.5912 0.0000 0.0000 21851.4923 -27423.6661 308.7945 -49275.1583 -27254.1135 309.9573 12.1877 47.6856 310324.5564 17.6420 17.1355 LDB: ============= START OF LOAD BALANCING ============== 66801.7 LDB: ============== END OF LOAD BALANCING =============== 66801.7 LDB: =============== DONE WITH MIGRATION ================ 66801.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66802.1 LDB: Largest compute 280 load 0.043765 is 14.6% of average load 0.300763 LDB: Average compute 0.011411 is 3.8% of average load 0.300763 LDB: TIME 66802.1 LOAD: AVG 0.300763 MAX 0.326921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66802.1 LOAD: AVG 0.300763 MAX 0.326921 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66802.1 LOAD: AVG 0.300763 MAX 0.318585 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66802.1 LDB: =============== DONE WITH MIGRATION ================ 66802.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48629500 -30.8403 -305.687 52.64 -305.687 -252.418 -159.921 52.64 -159.921 -321.82 GPRESSURE: 48629500 61.3668 -231.808 110.886 -361.331 -413.789 110.044 -54.0948 -133.314 -249.308 PRESSAVG: 48629500 -17.1035 -64.376 -47.1841 -64.376 -0.919416 -21.7259 -47.1841 -21.7259 -23.3836 GPRESSAVG: 48629500 -15.5049 -64.1812 -46.8898 -65.4656 -2.20395 -23.3436 -47.1729 -19.176 -23.0458 TIMING: 48629500 CPU: 66801.6, 0.00888287/step Wall: 66801.6, 0.00888287/step, 3.38166 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48629500 1921.6644 10473.0935 6817.1063 83.3491 -67807.7739 -682.4228 0.0000 0.0000 21910.2351 -27284.7485 309.6246 -49194.9835 -27102.5704 309.9046 -201.6929 -200.5770 311170.3271 -13.8022 -13.5849 WRITING COORDINATES TO DCD FILE AT STEP 48630000 WRITING COORDINATES TO RESTART FILE AT STEP 48630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48630000 -195.656 297.589 -276.027 297.589 -463.214 -16.6808 -276.027 -16.6808 35.3081 GPRESSURE: 48630000 -282.176 131.933 -240.491 146.42 -254.265 -112.584 -243.175 111.637 -49.5819 PRESSAVG: 48630000 12.2052 -54.4765 -134.62 -54.4765 10.9286 76.8848 -134.62 76.8848 4.79011 GPRESSAVG: 48630000 12.1791 -57.8933 -134.508 -53.8427 12.8344 77.1577 -137.07 76.591 3.92921 TIMING: 48630000 CPU: 66806, 0.00890632/step Wall: 66806, 0.00890632/step, 3.38935 hours remaining, 3763.390625 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: 48630000 1860.0708 10261.4044 6857.5364 83.3331 -67720.7032 -624.9035 0.0000 0.0000 22212.6260 -27070.6359 313.8978 -49283.2619 -26889.3978 310.0854 -207.8541 -195.3410 311829.1813 9.3080 9.6476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48630000 PRESSURE: 48630500 -131.744 -40.0227 -127.577 -40.0227 363.984 -210.085 -127.577 -210.085 -386.807 GPRESSURE: 48630500 46.6247 4.39004 -167.85 -57.8707 225.593 -342.975 -105.176 -146.118 -306.612 PRESSAVG: 48630500 -49.4101 -49.2196 -100.98 -49.2196 34.4887 5.21665 -100.98 5.21665 -14.9253 GPRESSAVG: 48630500 -47.5426 -49.9438 -101.829 -47.6096 32.3421 6.77389 -102.16 4.90484 -14.5947 TIMING: 48630500 CPU: 66810.5, 0.00891361/step Wall: 66810.5, 0.00891361/step, 3.39089 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48630500 1855.1106 10354.5471 6888.6575 77.5495 -67903.6241 -511.1367 0.0000 0.0000 21833.0119 -27405.8842 308.5333 -49238.8961 -27238.9527 310.2551 -51.5221 -11.4647 310733.7721 -9.9489 -9.9317 LDB: ============= START OF LOAD BALANCING ============== 66816 LDB: ============== END OF LOAD BALANCING =============== 66816 LDB: =============== DONE WITH MIGRATION ================ 66816 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66816.3 LDB: Largest compute 280 load 0.047289 is 15.8% of average load 0.299552 LDB: Average compute 0.011359 is 3.8% of average load 0.299552 LDB: TIME 66816.3 LOAD: AVG 0.299552 MAX 0.321183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66816.3 LOAD: AVG 0.299552 MAX 0.321183 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66816.3 LOAD: AVG 0.299552 MAX 0.31746 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66816.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66816.3 PRESSURE: 48631000 46.8712 -50.8996 645.734 -50.8996 560.004 -262.948 645.734 -262.948 -355.865 GPRESSURE: 48631000 41.2124 81.4402 480.684 100.562 511.677 -232.482 521.828 -340.767 -273.716 PRESSAVG: 48631000 128.239 -0.898213 -8.09175 -0.898213 -67.2507 -36.9637 -8.09175 -36.9637 11.4164 GPRESSAVG: 48631000 126.961 -0.254651 -10.2384 -2.64593 -66.7494 -37.2866 -6.16698 -35.1567 13.4422 TIMING: 48631000 CPU: 66814.9, 0.0088639/step Wall: 66814.9, 0.0088639/step, 3.37075 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48631000 1806.1522 10367.9515 6817.4671 73.7645 -68008.2546 -446.2965 0.0000 0.0000 22053.6237 -27335.5920 311.6509 -49389.2158 -27169.4876 310.6822 83.6703 93.0579 310283.8037 24.1350 24.5511 PRESSURE: 48631500 -741.668 273.779 -93.0677 273.779 264.563 72.3355 -93.0677 72.3355 202.913 GPRESSURE: 48631500 -569.632 72.1451 -110.96 191.753 332.899 52.139 82.4263 324.256 13.8216 PRESSAVG: 48631500 8.96238 21.3854 -2.0312 21.3854 -49.784 6.81611 -2.0312 6.81611 -26.9126 GPRESSAVG: 48631500 8.21002 19.7639 -3.60906 21.368 -49.283 8.34884 -3.98766 8.60079 -27.3153 TIMING: 48631500 CPU: 66819.4, 0.00888939/step Wall: 66819.4, 0.00888939/step, 3.3792 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48631500 1881.7043 10461.4774 6851.2578 82.1543 -67734.9391 -782.1512 0.0000 0.0000 22068.8789 -27171.6176 311.8665 -49240.4965 -26996.3332 310.5544 -91.3972 -74.3038 309641.0361 -22.5781 -22.7961 PRESSURE: 48632000 -207.73 -69.7592 -167.734 -69.7592 74.5258 97.8915 -167.734 97.8915 -114.903 GPRESSURE: 48632000 -19.8259 -41.3217 -320.474 -29.055 134.528 111.668 -21.0187 -10.4085 -145.087 PRESSAVG: 48632000 11.6219 26.5757 -54.3395 26.5757 34.2837 34.7599 -54.3395 34.7599 5.07593 GPRESSAVG: 48632000 12.1038 29.8658 -53.4309 27.4054 34.5149 36.7026 -54.7867 34.3755 3.15877 TIMING: 48632000 CPU: 66823.8, 0.0089593/step Wall: 66823.8, 0.0089593/step, 3.40453 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48632000 1874.0689 10397.6920 6833.5851 75.8762 -67754.1432 -698.3939 0.0000 0.0000 21980.9230 -27290.3919 310.6235 -49271.3149 -27120.1979 310.4095 -82.7023 -10.1283 310291.9401 16.9939 16.5925 PRESSURE: 48632500 -306.636 -228.473 75.9772 -228.473 -76.9046 -140.335 75.9772 -140.335 165.161 GPRESSURE: 48632500 -235.596 -180.186 -136.222 -149.815 -55.8771 -197.194 5.29338 112.188 67.8995 PRESSAVG: 48632500 46.5652 66.9019 -32.7641 66.9019 -13.2797 15.2438 -32.7641 15.2438 -19.1543 GPRESSAVG: 48632500 46.1146 64.7122 -34.0561 68.947 -15.3684 14.3506 -34.4726 13.7662 -17.7154 TIMING: 48632500 CPU: 66828.3, 0.00892665/step Wall: 66828.3, 0.00892665/step, 3.39089 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48632500 1877.9995 10333.5365 6873.5825 85.3397 -67511.2772 -697.9939 0.0000 0.0000 21764.1352 -27274.6777 307.5600 -49038.8129 -27111.4407 310.6620 -72.7932 -74.5247 311605.1668 4.7104 4.3436 LDB: ============= START OF LOAD BALANCING ============== 66830.2 LDB: ============== END OF LOAD BALANCING =============== 66830.2 LDB: =============== DONE WITH MIGRATION ================ 66830.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66830.6 LDB: Largest compute 280 load 0.047481 is 15.9% of average load 0.299011 LDB: Average compute 0.011352 is 3.8% of average load 0.299011 LDB: TIME 66830.6 LOAD: AVG 0.299011 MAX 0.327085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66830.6 LOAD: AVG 0.299011 MAX 0.327085 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66830.6 LOAD: AVG 0.299011 MAX 0.316827 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66830.6 LDB: =============== DONE WITH MIGRATION ================ 66830.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48633000 125.892 13.7192 -295.038 13.7192 -303.107 259.359 -295.038 259.359 67.716 GPRESSURE: 48633000 45.7431 -197.081 -82.8455 5.51957 -217.246 307.368 -382.284 165.997 49.0446 PRESSAVG: 48633000 103.6 -28.5822 -73.0764 -28.5822 -99.6069 1.01881 -73.0764 1.01881 7.93779 GPRESSAVG: 48633000 104.172 -26.4858 -70.1741 -30.9383 -99.5291 1.04811 -70.6703 2.15067 9.57168 TIMING: 48633000 CPU: 66832.7, 0.00888292/step Wall: 66832.7, 0.00888292/step, 3.37304 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48633000 1874.6336 10353.6216 6859.6044 80.1776 -67985.2183 -504.4856 0.0000 0.0000 21981.9807 -27339.6860 310.6385 -49321.6667 -27170.0848 310.4354 -36.4997 -40.8193 311554.4257 3.9768 4.7381 PRESSURE: 48633500 212.582 360.979 -134.985 360.979 -7.37478 -135.89 -134.985 -135.89 -276.346 GPRESSURE: 48633500 147.412 240.092 -96.8455 225.72 111.812 -109.541 -37.1729 -2.60898 -288.391 PRESSAVG: 48633500 60.5776 -21.2441 -33.3016 -21.2441 -3.20811 17.233 -33.3016 17.233 12.1897 GPRESSAVG: 48633500 60.1304 -21.079 -33.0449 -17.9242 -4.79767 16.3886 -33.4458 20.4917 12.541 TIMING: 48633500 CPU: 66837.2, 0.00888268/step Wall: 66837.2, 0.00888268/step, 3.37172 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48633500 1866.4907 10368.7637 6788.3459 77.6464 -67885.8276 -565.5338 0.0000 0.0000 21930.1845 -27419.9301 309.9065 -49350.1146 -27245.7084 309.9285 -23.7129 -9.7223 309324.4865 23.1864 22.6246 PRESSURE: 48634000 -291.185 180.871 203.926 180.871 77.1023 31.1277 203.926 31.1277 88.8484 GPRESSURE: 48634000 -228.378 -48.8671 37.5753 377.748 85.4951 -51.6167 248.477 -94.1047 78.636 PRESSAVG: 48634000 -2.89606 13.4761 -56.3607 13.4761 22.0428 -5.44845 -56.3607 -5.44845 -20.2343 GPRESSAVG: 48634000 -4.00236 13.6662 -58.6882 11.9639 23.2176 -5.10224 -55.0138 -6.94396 -19.0011 TIMING: 48634000 CPU: 66841.6, 0.00885675/step Wall: 66841.6, 0.00885676/step, 3.36065 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48634000 1900.8599 10351.8524 6863.6202 78.0770 -67976.4564 -501.7874 0.0000 0.0000 21993.7621 -27290.0722 310.8050 -49283.8344 -27117.3858 310.0651 -41.7447 -21.4156 310703.6629 -0.3625 0.0714 LDB: ============= START OF LOAD BALANCING ============== 66844.4 LDB: ============== END OF LOAD BALANCING =============== 66844.4 LDB: =============== DONE WITH MIGRATION ================ 66844.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66844.8 LDB: Largest compute 280 load 0.042227 is 14.1% of average load 0.300347 LDB: Average compute 0.011381 is 3.8% of average load 0.300347 LDB: TIME 66844.8 LOAD: AVG 0.300347 MAX 0.328826 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66844.8 LOAD: AVG 0.300347 MAX 0.328826 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66844.8 LOAD: AVG 0.300347 MAX 0.318191 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66844.8 LDB: =============== DONE WITH MIGRATION ================ 66844.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48634500 629.891 32.6894 107.493 32.6894 81.8194 -71.9026 107.493 -71.9026 -55.4795 GPRESSURE: 48634500 581.192 71.2866 69.8335 102.817 265.901 45.0603 101.084 95.2492 -269.929 PRESSAVG: 48634500 100.4 2.71141 -0.753042 2.71141 -2.53939 -44.659 -0.753042 -44.659 -2.8484 GPRESSAVG: 48634500 100.105 5.19882 0.0953008 3.15803 -1.38466 -43.8904 1.81729 -43.4675 -1.46925 TIMING: 48634500 CPU: 66846, 0.00881308/step Wall: 66846, 0.00881308/step, 3.34285 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48634500 1814.1937 10392.0092 6889.2447 94.2500 -67840.6431 -691.6716 0.0000 0.0000 21927.6642 -27414.9527 309.8709 -49342.6170 -27238.9985 310.3485 218.7435 192.3882 309939.1823 31.6709 32.4169 WRITING COORDINATES TO DCD FILE AT STEP 48635000 WRITING COORDINATES TO RESTART FILE AT STEP 48635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48635000 -673.774 190.597 -66.0512 190.597 -94.9276 128.025 -66.0512 128.025 -153.484 GPRESSURE: 48635000 -621.541 210.7 -99.378 192.333 -176.039 60.9408 -81.5726 72.9251 -70.2494 PRESSAVG: 48635000 70.6841 21.3838 -40.0737 21.3838 -44.6666 39.7993 -40.0737 39.7993 1.99299 GPRESSAVG: 48635000 71.2586 17.9923 -39.4033 22.8555 -45.5552 39.6416 -42.3563 38.5107 1.83394 TIMING: 48635000 CPU: 66850.5, 0.00886497/step Wall: 66850.5, 0.00886497/step, 3.3613 hours remaining, 3763.390625 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: 48635000 1902.1315 10431.3376 6894.3538 87.8492 -67816.8465 -770.6926 0.0000 0.0000 22081.3964 -27190.4705 312.0434 -49271.8669 -27014.3945 309.9208 -307.3954 -289.2764 310622.3130 9.3368 9.1791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48635000 PRESSURE: 48635500 277.829 203.044 237.822 203.044 227.048 138.403 237.822 138.403 316.732 GPRESSURE: 48635500 335.845 -118.896 122.284 175.426 409.628 161.912 224.498 170.651 89.853 PRESSAVG: 48635500 6.19882 51.9126 -36.9994 51.9126 -10.6545 29.2058 -36.9994 29.2058 30.7823 GPRESSAVG: 48635500 6.74878 52.7959 -36.6645 49.8563 -11.8503 28.81 -36.3047 29.7429 31.3217 TIMING: 48635500 CPU: 66854.9, 0.00891546/step Wall: 66854.9, 0.00891546/step, 3.37921 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48635500 1817.1282 10380.8089 6857.6616 79.1067 -67722.8217 -631.2043 0.0000 0.0000 22004.9472 -27214.3734 310.9630 -49219.3206 -27046.6665 310.4979 273.8699 278.4422 311949.0840 8.7755 8.7401 LDB: ============= START OF LOAD BALANCING ============== 66858.6 LDB: ============== END OF LOAD BALANCING =============== 66858.6 LDB: =============== DONE WITH MIGRATION ================ 66858.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66859 LDB: Largest compute 280 load 0.040399 is 13.5% of average load 0.298343 LDB: Average compute 0.011332 is 3.8% of average load 0.298343 LDB: TIME 66859 LOAD: AVG 0.298343 MAX 0.33185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66859 LOAD: AVG 0.298343 MAX 0.33185 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66859 LOAD: AVG 0.298343 MAX 0.316046 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66859 LDB: =============== DONE WITH MIGRATION ================ 66859 Info: useSync: 1 useProxySync: 0 PRESSURE: 48636000 -171.75 100.44 84.4017 100.44 -551.241 -274.884 84.4017 -274.884 137.734 GPRESSURE: 48636000 -224.5 175.37 104.731 67.1334 -363.886 -292.112 1.49375 -217.197 66.8899 PRESSAVG: 48636000 -7.30754 -55.3202 17.1099 -55.3202 -27.7632 -4.0368 17.1099 -4.0368 -30.0891 GPRESSAVG: 48636000 -7.03929 -55.3631 18.4482 -54.6005 -26.4022 -2.54831 17.0639 -4.23776 -31.027 TIMING: 48636000 CPU: 66859.4, 0.0088878/step Wall: 66859.4, 0.0088878/step, 3.36749 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48636000 1891.6931 10427.3108 6903.5632 85.2128 -67395.1211 -899.0849 0.0000 0.0000 21989.2397 -26997.1863 310.7410 -48986.4260 -26837.8976 310.8182 -195.0854 -173.8321 311174.7403 -21.7200 -21.4895 PRESSURE: 48636500 163.433 196.834 -109.972 196.834 -745.434 -183.433 -109.972 -183.433 151.162 GPRESSURE: 48636500 95.0459 267.039 -163.453 109.283 -577.789 -229.2 113.563 -304.617 67.227 PRESSAVG: 48636500 89.7676 -61.6618 61.0016 -61.6618 -94.8415 -46.0076 61.0016 -46.0076 -4.33464 GPRESSAVG: 48636500 89.7512 -58.1957 61.7309 -63.9278 -94.1778 -48.127 61.0892 -45.1625 -6.18651 TIMING: 48636500 CPU: 66863.8, 0.00887163/step Wall: 66863.8, 0.00887163/step, 3.36013 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48636500 1875.3430 10391.4442 6901.2209 83.4776 -67570.3826 -722.4706 0.0000 0.0000 22044.3340 -26997.0336 311.5196 -49041.3676 -26829.0507 311.9162 -143.6126 -138.5052 310291.5142 -3.1362 -3.5377 PRESSURE: 48637000 -359.993 193.271 182.599 193.271 -542.928 -140.462 182.599 -140.462 3.1945 GPRESSURE: 48637000 -238.577 108.834 190.882 400.819 -574.779 -283.472 23.1305 121.442 5.27715 PRESSAVG: 48637000 -43.1486 -43.5449 26.5887 -43.5449 -30.8225 -36.3186 26.5887 -36.3186 -24.7014 GPRESSAVG: 48637000 -44.1338 -46.2792 25.7426 -41.322 -33.3581 -36.2855 28.7432 -35.5628 -26.4221 TIMING: 48637000 CPU: 66868.2, 0.00884641/step Wall: 66868.2, 0.00884641/step, 3.34935 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48637000 1872.4789 10259.2865 6904.3993 79.5941 -67747.9107 -646.3221 0.0000 0.0000 22082.1272 -27196.3469 312.0537 -49278.4741 -27017.8487 310.9756 -299.9089 -269.3597 310770.2278 -32.8909 -34.6380 LDB: ============= START OF LOAD BALANCING ============== 66872.8 LDB: ============== END OF LOAD BALANCING =============== 66872.8 LDB: =============== DONE WITH MIGRATION ================ 66872.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66873.2 LDB: Largest compute 280 load 0.045662 is 15.3% of average load 0.298675 LDB: Average compute 0.011338 is 3.8% of average load 0.298675 LDB: TIME 66873.2 LOAD: AVG 0.298675 MAX 0.317843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66873.2 LOAD: AVG 0.298675 MAX 0.317843 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66873.2 LOAD: AVG 0.298675 MAX 0.316591 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66873.2 LDB: =============== DONE WITH MIGRATION ================ 66873.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48637500 -31.6182 -375.892 132.176 -375.892 -27.905 -376.692 132.176 -376.692 967.905 GPRESSURE: 48637500 106.417 -462.132 98.3066 -340.494 -22.6673 -394.819 230.144 -363.592 823.577 PRESSAVG: 48637500 -7.93229 -8.95612 21.4965 -8.95612 -78.9497 27.0416 21.4965 27.0416 6.65301 GPRESSAVG: 48637500 -7.19244 -11.0697 20.0886 -12.0052 -80.1501 29.851 21.1244 27.2147 8.88978 TIMING: 48637500 CPU: 66872.7, 0.00890708/step Wall: 66872.7, 0.00890709/step, 3.37108 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48637500 1915.5213 10166.2143 6907.1935 75.1558 -67485.7926 -591.6756 0.0000 0.0000 21994.8885 -27018.4948 310.8209 -49013.3833 -26839.2815 311.3035 302.7939 302.4422 310793.1327 -26.7430 -26.1509 PRESSURE: 48638000 89.1507 -76.4064 -7.16727 -76.4064 52.4193 43.4207 -7.16727 43.4207 772.672 GPRESSURE: 48638000 284.413 -63.6512 84.6898 6.55732 -65.6665 72.6043 177.88 -168.756 742.112 PRESSAVG: 48638000 5.3607 -22.2427 11.7427 -22.2427 -42.1358 -18.9973 11.7427 -18.9973 10.7613 GPRESSAVG: 48638000 4.46954 -23.2219 12.8978 -21.6048 -39.9464 -19.1761 11.2137 -18.3959 10.9191 TIMING: 48638000 CPU: 66877.1, 0.00879439/step Wall: 66877.1, 0.00879439/step, 3.32721 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48638000 1799.4605 10310.1721 6886.5976 92.3492 -67960.7199 -409.3960 0.0000 0.0000 22038.3499 -27243.1866 311.4350 -49281.5365 -27066.3637 310.8701 304.7474 320.2861 310895.9389 -8.6713 -8.1859 PRESSURE: 48638500 -248.323 174.49 217.336 174.49 -241.829 -196.283 217.336 -196.283 437.128 GPRESSURE: 48638500 -168.068 225.228 157.892 169.336 -336.001 -238.853 205.857 -187.042 478.787 PRESSAVG: 48638500 97.0225 -64.4825 -2.65705 -64.4825 -67.3613 2.86249 -2.65705 2.86249 8.32052 GPRESSAVG: 48638500 97.5214 -64.5836 -3.15123 -67.5612 -68.9814 3.79931 -1.448 0.492206 8.37253 TIMING: 48638500 CPU: 66881.5, 0.00880752/step Wall: 66881.5, 0.00880752/step, 3.33096 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48638500 1893.6351 10396.0005 6899.4408 84.5564 -68009.0721 -553.4171 0.0000 0.0000 21863.8130 -27425.0435 308.9686 -49288.8565 -27254.2259 310.2804 -17.6745 -8.4274 310854.7053 12.6606 12.3042 LDB: ============= START OF LOAD BALANCING ============== 66886.9 LDB: ============== END OF LOAD BALANCING =============== 66886.9 LDB: =============== DONE WITH MIGRATION ================ 66886.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66887.3 LDB: Largest compute 280 load 0.043184 is 14.3% of average load 0.300964 LDB: Average compute 0.011374 is 3.8% of average load 0.300964 LDB: TIME 66887.3 LOAD: AVG 0.300964 MAX 0.326766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66887.3 LOAD: AVG 0.300964 MAX 0.326766 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66887.3 LOAD: AVG 0.300964 MAX 0.318889 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66887.3 LDB: =============== DONE WITH MIGRATION ================ 66887.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48639000 73.044 -250.881 26.885 -250.881 253.8 -10.0085 26.885 -10.0085 -174.718 GPRESSURE: 48639000 2.41334 -278.986 -14.4519 -353.991 269.019 39.7836 143.281 142.916 -178.094 PRESSAVG: 48639000 35.7226 -78.8834 -13.1984 -78.8834 -35.1529 6.53782 -13.1984 6.53782 19.2379 GPRESSAVG: 48639000 35.3157 -80.1595 -13.9827 -76.2823 -34.0432 5.64114 -12.991 10.2661 20.2226 TIMING: 48639000 CPU: 66885.9, 0.00885252/step Wall: 66885.9, 0.00885252/step, 3.34674 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48639000 1896.8437 10462.8512 6875.8591 81.0793 -67880.9024 -669.4115 0.0000 0.0000 21854.3698 -27379.3109 308.8351 -49233.6806 -27207.2872 310.1445 50.7088 31.1128 312299.6287 6.6025 7.1651 PRESSURE: 48639500 -294.583 272.04 -44.8153 272.04 113.627 -291.731 -44.8153 -291.731 -51.9967 GPRESSURE: 48639500 -56.7928 25.4816 37.196 179.843 39.1865 -233.236 -146.344 -401.489 -125.565 PRESSAVG: 48639500 56.6861 -28.0405 -13.3289 -28.0405 -50.737 33.4772 -13.3289 33.4772 11.2452 GPRESSAVG: 48639500 58.327 -29.4314 -11.3342 -27.3741 -53.6953 33.0875 -15.2393 31.6651 9.89907 TIMING: 48639500 CPU: 66890.3, 0.00880841/step Wall: 66890.3, 0.00880841/step, 3.32884 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48639500 1888.8597 10463.2335 6914.0526 97.9584 -67566.8688 -658.8989 0.0000 0.0000 21885.2747 -26976.3888 309.2719 -48861.6635 -26815.3096 310.6480 -77.6510 -47.7238 312093.3627 5.7314 4.8436 WRITING COORDINATES TO DCD FILE AT STEP 48640000 WRITING COORDINATES TO RESTART FILE AT STEP 48640000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48640000 -401.861 39.7641 -3.69044 39.7641 -191.715 126.574 -3.69044 126.574 15.073 GPRESSURE: 48640000 -342.201 82.4302 142.773 -40.1849 -163.572 62.0859 98.6021 112.059 -24.0271 PRESSAVG: 48640000 40.7127 -67.1863 -14.3641 -67.1863 -3.64067 79.1597 -14.3641 79.1597 -0.238381 GPRESSAVG: 48640000 39.5034 -66.5728 -12.9814 -68.7983 -3.89918 79.2745 -12.598 77.074 -0.70721 TIMING: 48640000 CPU: 66894.7, 0.00878454/step Wall: 66894.7, 0.00878454/step, 3.3186 hours remaining, 3763.390625 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: 48640000 1870.4909 10385.9994 6900.7696 86.6474 -67565.9543 -789.8542 0.0000 0.0000 22075.1734 -27036.7280 311.9554 -49111.9013 -26862.9196 310.6024 -192.8343 -176.5999 312222.6554 12.2779 11.6323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48640000 WRITING VELOCITIES TO RESTART FILE AT STEP 48640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48640500 -348.904 -18.7605 162.78 -18.7605 -413.785 209.926 162.78 209.926 -573.307 GPRESSURE: 48640500 -313.986 88.4963 215.71 -26.1744 -529.882 32.2904 239.021 308.555 -490.47 PRESSAVG: 48640500 -46.7437 -32.3245 9.50383 -32.3245 18.8412 -8.20287 9.50383 -8.20287 2.83663 GPRESSAVG: 48640500 -48.3681 -32.9573 9.74446 -34.6297 18.7562 -7.97012 9.36539 -9.63554 0.598705 TIMING: 48640500 CPU: 66899.1, 0.00881014/step Wall: 66899.1, 0.00881014/step, 3.32705 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48640500 1949.7538 10278.6893 6899.3096 87.5693 -67722.4410 -582.3630 0.0000 0.0000 21760.0024 -27329.4795 307.5016 -49089.4819 -27160.6421 310.5662 -445.3319 -444.7794 313050.0351 -8.3553 -9.6711 LDB: ============= START OF LOAD BALANCING ============== 66901 LDB: ============== END OF LOAD BALANCING =============== 66901 LDB: =============== DONE WITH MIGRATION ================ 66901 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66901.4 LDB: Largest compute 280 load 0.042943 is 14.4% of average load 0.298928 LDB: Average compute 0.011322 is 3.8% of average load 0.298928 LDB: TIME 66901.4 LOAD: AVG 0.298928 MAX 0.324454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66901.4 LOAD: AVG 0.298928 MAX 0.324454 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66901.4 LOAD: AVG 0.298928 MAX 0.316011 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66901.4 LDB: =============== DONE WITH MIGRATION ================ 66901.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48641000 570.548 -184.882 109.686 -184.882 721.879 257.926 109.686 257.926 -159.488 GPRESSURE: 48641000 327.506 -22.1823 164.188 -18.0042 806.304 299.329 46.9318 417.028 0.897733 PRESSAVG: 48641000 46.9398 -34.2081 83.8638 -34.2081 -10.1287 16.8609 83.8638 16.8609 -1.31443 GPRESSAVG: 48641000 46.2048 -33.7371 84.5493 -35.615 -9.65798 16.1754 85.6254 17.9114 0.0969274 TIMING: 48641000 CPU: 66903.5, 0.00882572/step Wall: 66903.5, 0.00882572/step, 3.33171 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48641000 1823.0045 10266.7665 6886.0290 75.7128 -67906.0280 -417.1765 0.0000 0.0000 21920.6289 -27351.0628 309.7715 -49271.6917 -27184.9449 309.4689 377.6466 378.2357 310365.9749 11.8322 12.2146 PRESSURE: 48641500 514.117 -464.334 -116.331 -464.334 -13.27 -280.762 -116.331 -280.762 664.034 GPRESSURE: 48641500 400.381 -352.332 38.2971 -448.309 144.885 -197.368 -95.5266 -352.721 683.2 PRESSAVG: 48641500 62.2734 5.33953 -12.1015 5.33953 -2.24046 -47.6787 -12.1015 -47.6787 -9.15664 GPRESSAVG: 48641500 62.7046 5.20585 -11.9241 7.34167 -2.37655 -46.892 -10.9752 -46.8097 -8.66709 TIMING: 48641500 CPU: 66907.9, 0.00880679/step Wall: 66907.9, 0.00880679/step, 3.32334 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48641500 1919.7249 10230.6917 6912.9339 89.9069 -67681.7568 -563.0736 0.0000 0.0000 22031.7535 -27059.8196 311.3418 -49091.5731 -26883.4518 309.8748 388.2936 409.4887 311177.4165 16.9588 17.2203 PRESSURE: 48642000 -175.066 -291.052 457.621 -291.052 -487.6 446.198 457.621 446.198 -39.0805 GPRESSURE: 48642000 -199.977 -198.188 272.651 -375.607 -351.06 280.747 440.473 528.188 -165.392 PRESSAVG: 48642000 -42.3117 -9.17639 8.01833 -9.17639 33.4899 9.80353 8.01833 9.80353 -10.9631 GPRESSAVG: 48642000 -41.7896 -10.8225 8.56158 -7.32719 33.8261 10.1754 8.23643 10.4158 -10.2741 TIMING: 48642000 CPU: 66912.3, 0.00886209/step Wall: 66912.3, 0.00886209/step, 3.34298 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48642000 1883.7858 10437.6053 6843.4559 83.9196 -67396.6909 -738.8695 0.0000 0.0000 21922.1073 -26964.6865 309.7924 -48886.7939 -26793.9740 311.1343 -233.9154 -238.8097 312031.4281 -6.5950 -6.0792 LDB: ============= START OF LOAD BALANCING ============== 66915.2 LDB: ============== END OF LOAD BALANCING =============== 66915.2 LDB: =============== DONE WITH MIGRATION ================ 66915.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66915.5 LDB: Largest compute 280 load 0.041514 is 13.8% of average load 0.300363 LDB: Average compute 0.011358 is 3.8% of average load 0.300363 LDB: TIME 66915.5 LOAD: AVG 0.300363 MAX 0.33439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66915.5 LOAD: AVG 0.300363 MAX 0.33439 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66915.5 LOAD: AVG 0.300363 MAX 0.318313 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66915.5 LDB: =============== DONE WITH MIGRATION ================ 66915.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48642500 334.951 -217.79 215.225 -217.79 -155.437 230.069 215.225 230.069 -268.322 GPRESSURE: 48642500 343.338 -173.531 159.49 -272.558 -192.092 52.7136 -61.2394 179.778 -237.297 PRESSAVG: 48642500 -3.16856 38.7479 -28.471 38.7479 36.046 -8.78193 -28.471 -8.78193 -21.4629 GPRESSAVG: 48642500 -5.01848 37.5829 -27.7631 39.0851 34.7317 -10.0271 -28.9918 -6.13895 -22.0087 TIMING: 48642500 CPU: 66916.8, 0.00888622/step Wall: 66916.8, 0.00888622/step, 3.35084 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48642500 1826.6884 10354.4447 6939.7162 81.5256 -67798.3919 -489.6895 0.0000 0.0000 22005.3562 -27080.3503 310.9688 -49085.7064 -26908.4120 311.5333 -29.6029 -28.6836 312669.7138 3.8049 2.5682 PRESSURE: 48643000 -548.723 396.354 -81.3409 396.354 426.923 -238.668 -81.3409 -238.668 -371.388 GPRESSURE: 48643000 -488.134 507.158 -165.95 326.665 353.856 -113.697 81.041 -226.901 -334.659 PRESSAVG: 48643000 -58.7969 10.5324 -5.50312 10.5324 57.2705 -34.5118 -5.50312 -34.5118 -19.8371 GPRESSAVG: 48643000 -56.7148 10.1945 -5.71999 10.3189 57.085 -33.3152 -3.45434 -32.4224 -20.3923 TIMING: 48643000 CPU: 66921.2, 0.00891973/step Wall: 66921.2, 0.00891973/step, 3.36224 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48643000 1817.0922 10341.2837 6883.3675 79.9557 -67553.5776 -643.9578 0.0000 0.0000 22069.7382 -27006.0981 311.8786 -49075.8363 -26834.9789 310.1344 -164.3957 -156.3125 311744.6770 -7.1212 -6.6740 PRESSURE: 48643500 -59.6279 17.0551 -299.245 17.0551 -352.766 -290.543 -299.245 -290.543 -50.5574 GPRESSURE: 48643500 -35.2497 96.9067 -235.532 -293.677 -365.983 -464.089 -226.288 -270.437 37.3215 PRESSAVG: 48643500 43.6377 -8.98065 -7.32844 -8.98065 -22.8692 -3.08171 -7.32844 -3.08171 22.9562 GPRESSAVG: 48643500 42.6321 -7.91431 -7.51206 -8.56517 -22.4463 -0.257029 -9.49678 -4.13066 20.6299 TIMING: 48643500 CPU: 66925.7, 0.00887909/step Wall: 66925.7, 0.00887909/step, 3.34569 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48643500 1890.7567 10325.8257 6893.4326 81.1638 -67711.7881 -514.4323 0.0000 0.0000 22135.2910 -26899.7506 312.8050 -49035.0415 -26718.5102 311.3305 -154.3171 -121.3036 311759.9238 14.5749 13.6053 LDB: ============= START OF LOAD BALANCING ============== 66929.4 LDB: ============== END OF LOAD BALANCING =============== 66929.4 LDB: =============== DONE WITH MIGRATION ================ 66929.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66929.8 LDB: Largest compute 280 load 0.046821 is 15.6% of average load 0.299659 LDB: Average compute 0.011351 is 3.8% of average load 0.299659 LDB: TIME 66929.8 LOAD: AVG 0.299659 MAX 0.321343 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66929.8 LOAD: AVG 0.299659 MAX 0.321343 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66929.8 LOAD: AVG 0.299659 MAX 0.317292 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66929.8 LDB: =============== DONE WITH MIGRATION ================ 66929.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48644000 111.051 61.5185 199.649 61.5185 173.286 -292.021 199.649 -292.021 141.283 GPRESSURE: 48644000 124.671 232.547 314.041 181.834 177.314 -229.741 146.093 -127.511 125.43 PRESSAVG: 48644000 58.578 2.53471 -16.493 2.53471 -23.616 -50.0159 -16.493 -50.0159 17.6212 GPRESSAVG: 48644000 58.4203 0.455726 -17.0834 3.55451 -25.0805 -52.2857 -19.3407 -50.2722 18.1373 TIMING: 48644000 CPU: 66930.2, 0.00894044/step Wall: 66930.2, 0.00894044/step, 3.36757 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48644000 1844.8288 10372.6092 6876.0055 80.8237 -67974.0052 -385.1503 0.0000 0.0000 21916.3003 -27268.5882 309.7103 -49184.8885 -27096.2203 310.6867 141.8735 142.4716 310658.7302 17.5277 17.1591 PRESSURE: 48644500 -256.073 -325.649 -172.629 -325.649 906.078 -139.16 -172.629 -139.16 422.222 GPRESSURE: 48644500 -174.938 -302.919 -117.459 -368.207 761.796 -21.4668 -279.008 105.444 526.089 PRESSAVG: 48644500 -4.88527 -86.1961 30.1247 -86.1961 -2.24288 -1.93833 30.1247 -1.93833 -7.74451 GPRESSAVG: 48644500 -7.1357 -86.8446 29.997 -85.5311 -1.23857 1.50604 30.9296 -3.76483 -7.40999 TIMING: 48644500 CPU: 66934.6, 0.00892388/step Wall: 66934.6, 0.00892388/step, 3.36009 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48644500 1836.4839 10487.2027 6844.1034 67.1109 -68085.0402 -532.0860 0.0000 0.0000 22027.5513 -27354.6741 311.2825 -49382.2254 -27183.7820 310.3568 357.4092 370.9824 309282.8883 -4.9576 -5.2614 PRESSURE: 48645000 173.634 -100.535 -59.3745 -100.535 -589.57 -739.405 -59.3745 -739.405 -737.996 GPRESSURE: 48645000 64.2392 -87.6176 -90.1932 -89.3496 -579.563 -655.102 47.0526 -509.477 -622.362 PRESSAVG: 48645000 -5.75108 -40.4413 16.1144 -40.4413 0.294024 19.5599 16.1144 19.5599 -25.0132 GPRESSAVG: 48645000 -5.15178 -39.5834 16.3682 -39.684 2.27555 18.7539 15.9993 22.7699 -24.7646 TIMING: 48645000 CPU: 66939.1, 0.00894162/step Wall: 66939.1, 0.00894162/step, 3.36553 hours remaining, 3763.390625 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: 48645000 1871.8994 10407.5798 6864.5365 75.9216 -67813.5195 -690.1574 0.0000 0.0000 22013.1766 -27270.5629 311.0793 -49283.7395 -27087.5398 310.4156 -384.6440 -379.2285 310977.6466 -10.1568 -9.2136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48645000 WRITING COORDINATES TO DCD FILE AT STEP 48645000 WRITING COORDINATES TO RESTART FILE AT STEP 48645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48645000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 66943.8 LDB: ============== END OF LOAD BALANCING =============== 66943.8 LDB: =============== DONE WITH MIGRATION ================ 66943.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66944.1 LDB: Largest compute 280 load 0.043946 is 14.7% of average load 0.298870 LDB: Average compute 0.011327 is 3.8% of average load 0.298870 LDB: TIME 66944.1 LOAD: AVG 0.29887 MAX 0.321063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66944.1 LOAD: AVG 0.29887 MAX 0.321063 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66944.1 LOAD: AVG 0.29887 MAX 0.31668 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66944.2 LDB: =============== DONE WITH MIGRATION ================ 66944.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48645500 -60.9021 -307.795 -47.8751 -307.795 413.955 -51.6249 -47.8751 -51.6249 -136.744 GPRESSURE: 48645500 -80.3638 -158.467 -73.3073 -16.9646 408.98 28.1533 163.444 69.3201 -62.5584 PRESSAVG: 48645500 52.5187 -19.9619 46.8125 -19.9619 -77.2497 23.6543 46.8125 23.6543 -0.14702 GPRESSAVG: 48645500 51.9009 -17.5731 48.1199 -19.7345 -76.313 23.5879 46.702 23.2865 1.03545 TIMING: 48645500 CPU: 66943.6, 0.00908034/step Wall: 66943.6, 0.00908034/step, 3.41648 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48645500 1925.7603 10338.2264 6842.1299 91.1019 -67794.5217 -663.2203 0.0000 0.0000 22087.5737 -27172.9500 312.1307 -49260.5236 -27000.3860 310.0395 72.1029 88.6858 311842.1688 -8.2927 -7.7922 PRESSURE: 48646000 -201.739 37.7064 -158.08 37.7064 -38.5306 -119.145 -158.08 -119.145 87.8796 GPRESSURE: 48646000 -86.1212 138.345 -149.686 79.9889 -152.774 -65.6786 -176.526 38.4424 148.015 PRESSAVG: 48646000 56.1375 -19.2143 45.3864 -19.2143 -4.02971 108.95 45.3864 108.95 -2.64507 GPRESSAVG: 48646000 57.4508 -20.5719 43.3344 -20.8651 -3.67284 107.246 43.1682 108.135 -3.72171 TIMING: 48646000 CPU: 66948.1, 0.00887796/step Wall: 66948.1, 0.00887796/step, 3.3391 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48646000 1894.1371 10357.0424 6886.0687 84.8428 -68025.9202 -471.8643 0.0000 0.0000 21928.5612 -27347.1324 309.8836 -49275.6936 -27185.4270 311.0129 -50.7967 -30.2936 311518.3440 16.4876 16.6854 PRESSURE: 48646500 -153.87 412.5 196.498 412.5 -947.253 -412.376 196.498 -412.376 -312.643 GPRESSURE: 48646500 -95.0709 437.65 148.406 289.304 -803.678 -433.92 188.754 -220.816 -475.064 PRESSAVG: 48646500 -19.5965 72.3471 27.11 72.3471 -38.2103 40.9844 27.11 40.9844 -35.1122 GPRESSAVG: 48646500 -18.5185 72.0239 26.0868 73.508 -38.8173 42.3197 29.1127 42.6403 -34.36 TIMING: 48646500 CPU: 66952.5, 0.00893118/step Wall: 66952.5, 0.00893119/step, 3.35788 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48646500 1872.9663 10279.8760 6892.0172 82.5280 -67664.3781 -674.7392 0.0000 0.0000 21901.8931 -27309.8369 309.5067 -49211.7300 -27134.5244 309.4818 -471.2555 -457.9376 312360.8627 -30.9730 -30.5652 LDB: ============= START OF LOAD BALANCING ============== 66958.1 LDB: ============== END OF LOAD BALANCING =============== 66958.1 LDB: =============== DONE WITH MIGRATION ================ 66958.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66958.4 LDB: Largest compute 280 load 0.044841 is 15.0% of average load 0.299489 LDB: Average compute 0.011317 is 3.8% of average load 0.299489 LDB: TIME 66958.4 LOAD: AVG 0.299489 MAX 0.325444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66958.4 LOAD: AVG 0.299489 MAX 0.325444 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66958.4 LOAD: AVG 0.299489 MAX 0.317411 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66958.4 LDB: =============== DONE WITH MIGRATION ================ 66958.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48647000 386.806 -298.13 259.686 -298.13 -114.064 203.395 259.686 203.395 173.556 GPRESSURE: 48647000 413.238 -351.615 241.692 -268.429 -18.9047 250.924 56.4385 -36.003 45.2921 PRESSAVG: 48647000 -6.37286 -44.8464 -55.1784 -44.8464 30.2824 -17.8092 -55.1784 -17.8092 26.0539 GPRESSAVG: 48647000 -6.0042 -42.7574 -54.351 -44.1619 30.9643 -15.2102 -54.0211 -17.8245 25.1899 TIMING: 48647000 CPU: 66957, 0.00899057/step Wall: 66957, 0.00899056/step, 3.37895 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48647000 1875.8806 10345.9216 6837.9517 86.8902 -68172.3011 -399.0934 0.0000 0.0000 21998.1348 -27426.6157 310.8668 -49424.7504 -27259.8611 310.1584 148.7659 146.5418 311064.3331 16.6545 16.7167 PRESSURE: 48647500 -55.1585 240.493 30.7289 240.493 69.9406 -479.591 30.7289 -479.591 -351.121 GPRESSURE: 48647500 -102.398 98.1029 12.013 123.784 158.668 -689.995 164.581 -386.307 -421.126 PRESSAVG: 48647500 12.5532 -35.8804 -12.595 -35.8804 16.4471 36.3683 -12.595 36.3683 15.0459 GPRESSAVG: 48647500 14.064 -37.3599 -14.348 -37.4219 16.7205 35.1225 -14.071 34.2679 15.1838 TIMING: 48647500 CPU: 66961.5, 0.00885826/step Wall: 66961.5, 0.00885827/step, 3.328 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48647500 1827.7142 10264.8696 6827.5676 90.2768 -67914.6437 -527.3279 0.0000 0.0000 21727.6325 -27703.9109 307.0441 -49431.5435 -27530.6535 309.1561 -112.1131 -121.6186 312595.5354 14.6821 15.3228 PRESSURE: 48648000 44.4225 -94.147 160.723 -94.147 219.138 53.4706 160.723 53.4706 -313.682 GPRESSURE: 48648000 88.0499 -80.6275 54.8091 -96.1606 153.587 -54.4603 209.749 26.7429 -283.238 PRESSAVG: 48648000 41.1157 -45.0916 -7.21788 -45.0916 11.2137 -43.7465 -7.21788 -43.7465 41.8394 GPRESSAVG: 48648000 42.2745 -45.1081 -5.84573 -47.3721 11.1236 -42.3399 -7.34595 -44.0809 42.1635 TIMING: 48648000 CPU: 66965.9, 0.00884328/step Wall: 66965.9, 0.00884328/step, 3.32114 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48648000 1835.2768 10432.1142 6857.8289 75.2277 -67824.5695 -466.3143 0.0000 0.0000 21941.7195 -27148.7167 310.0695 -49090.4362 -26975.0557 309.0225 -16.7072 -13.8669 313183.2101 31.3896 31.8539 PRESSURE: 48648500 -244.054 -189.943 -152.035 -189.943 272.728 290.612 -152.035 290.612 -823.114 GPRESSURE: 48648500 -338.589 57.7833 -179.94 -445.791 242.57 336.264 -187.264 230.205 -784.629 PRESSAVG: 48648500 -39.2027 -9.95605 -48.1912 -9.95605 26.6968 -59.0422 -48.1912 -59.0422 -7.24825 GPRESSAVG: 48648500 -39.0428 -10.1005 -48.4434 -7.666 29.3776 -57.832 -48.7562 -56.9355 -7.76898 TIMING: 48648500 CPU: 66970.3, 0.00886033/step Wall: 66970.3, 0.00886033/step, 3.32631 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48648500 1894.7997 10503.6945 6930.5613 83.9544 -67867.0374 -562.0185 0.0000 0.0000 21930.6689 -27085.3772 309.9134 -49016.0460 -26906.8488 311.1641 -264.8134 -293.5494 312409.5313 -6.5847 -5.8114 LDB: ============= START OF LOAD BALANCING ============== 66972.3 LDB: ============== END OF LOAD BALANCING =============== 66972.3 LDB: =============== DONE WITH MIGRATION ================ 66972.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66972.6 LDB: Largest compute 280 load 0.042312 is 14.2% of average load 0.298683 LDB: Average compute 0.011315 is 3.8% of average load 0.298683 LDB: TIME 66972.6 LOAD: AVG 0.298683 MAX 0.321297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66972.6 LOAD: AVG 0.298683 MAX 0.321297 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66972.6 LOAD: AVG 0.298683 MAX 0.316592 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66972.6 LDB: =============== DONE WITH MIGRATION ================ 66972.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48649000 6.81404 -225.417 -253.948 -225.417 -311.064 -13.5856 -253.948 -13.5856 -122.262 GPRESSURE: 48649000 -146.211 -108.844 -180.971 -264.024 -145.141 63.2586 -343.614 186.338 -2.49863 PRESSAVG: 48649000 -9.71252 -38.6084 0.879173 -38.6084 -0.979063 -26.5449 0.879173 -26.5449 -16.3321 GPRESSAVG: 48649000 -10.1145 -40.0233 1.3825 -38.3461 0.904704 -27.0218 3.08228 -27.7953 -16.0728 TIMING: 48649000 CPU: 66974.7, 0.00885894/step Wall: 66974.7, 0.00885894/step, 3.32456 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48649000 1904.7833 10328.7414 6839.3353 74.2987 -67917.3178 -340.7010 0.0000 0.0000 21879.8985 -27230.9617 309.1959 -49110.8601 -27059.9173 310.4419 -142.1708 -97.9504 313278.1826 -9.0079 -8.4275 PRESSURE: 48649500 -538.093 241.258 -456.109 241.258 -485.206 -453.439 -456.109 -453.439 -657.171 GPRESSURE: 48649500 -488.252 384.443 -198.449 -30.1051 -368.27 -397.895 -369.104 -278.636 -779.314 PRESSAVG: 48649500 21.3804 -36.5878 -6.9603 -36.5878 -44.6124 -60.5217 -6.9603 -60.5217 43.1444 GPRESSAVG: 48649500 22.116 -35.2372 -8.65569 -36.3016 -45.2686 -59.9864 -7.9891 -58.717 42.4825 TIMING: 48649500 CPU: 66979.1, 0.00879759/step Wall: 66979.1, 0.00879759/step, 3.30032 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48649500 1885.3479 10454.2989 6875.7795 79.7256 -67750.9528 -711.9982 0.0000 0.0000 21920.4839 -27247.3153 309.7694 -49167.7992 -27068.7930 310.1582 -560.1568 -545.2789 312493.7950 6.6375 6.4433 WRITING COORDINATES TO DCD FILE AT STEP 48650000 WRITING COORDINATES TO RESTART FILE AT STEP 48650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48650000 63.398 -154.208 102.861 -154.208 208.383 490.893 102.861 490.893 -75.2203 GPRESSURE: 48650000 144.348 -134.089 213.711 -341.157 214.485 480.076 -108.629 506.156 -100.082 PRESSAVG: 48650000 -33.8668 -43.7854 48.1779 -43.7854 -12.8576 12.0573 48.1779 12.0573 21.2895 GPRESSAVG: 48650000 -35.0472 -44.872 48.6892 -41.9072 -13.128 11.0255 47.8872 14.3276 20.4796 TIMING: 48650000 CPU: 66983.6, 0.00896279/step Wall: 66983.6, 0.00896279/step, 3.36105 hours remaining, 3763.390625 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: 48650000 1872.4427 10377.6899 6925.2904 89.2644 -68186.6424 -347.3508 0.0000 0.0000 22014.0889 -27255.2170 311.0922 -49269.3059 -27075.4202 310.8412 65.5202 86.2505 310769.3488 -8.4783 -9.2319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48650000 LDB: ============= START OF LOAD BALANCING ============== 66986.4 LDB: ============== END OF LOAD BALANCING =============== 66986.4 LDB: =============== DONE WITH MIGRATION ================ 66986.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 66986.8 LDB: Largest compute 280 load 0.043597 is 14.6% of average load 0.298873 LDB: Average compute 0.011359 is 3.8% of average load 0.298873 LDB: TIME 66986.8 LOAD: AVG 0.298873 MAX 0.317147 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 66986.8 LOAD: AVG 0.298873 MAX 0.317147 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 66986.8 LOAD: AVG 0.298873 MAX 0.316114 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 66986.8 LDB: =============== DONE WITH MIGRATION ================ 66986.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48650500 -252.701 138.247 -27.2315 138.247 -301.142 18.633 -27.2315 18.633 -285.93 GPRESSURE: 48650500 -218.52 124.241 -5.43694 137.521 -236.786 55.6956 116.207 -74.6825 -276.849 PRESSAVG: 48650500 72.1434 -15.8386 25.8219 -15.8386 24.4823 20.1043 25.8219 20.1043 35.562 GPRESSAVG: 48650500 74.3188 -16.3503 24.7328 -15.9305 25.6366 21.5804 27.238 17.3104 34.2001 TIMING: 48650500 CPU: 66988, 0.00881384/step Wall: 66988, 0.00881384/step, 3.30397 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48650500 1866.1610 10268.6852 6869.7321 73.0469 -67759.5128 -570.8673 0.0000 0.0000 21993.6107 -27259.1442 310.8028 -49252.7549 -27069.0027 310.7804 -279.9245 -244.0515 311349.4081 44.0626 44.7185 PRESSURE: 48651000 485.663 -7.7835 -183.061 -7.7835 10.3319 -315.721 -183.061 -315.721 573.077 GPRESSURE: 48651000 509.098 -20.4513 -378.437 89.2079 79.0354 -382.351 82.2885 -252.115 525.135 PRESSAVG: 48651000 98.2244 0.890671 50.6318 0.890671 -47.9079 32.3371 50.6318 32.3371 19.4312 GPRESSAVG: 48651000 97.3846 -0.130325 50.8122 0.73104 -47.9723 32.0064 49.2107 30.649 20.2751 TIMING: 48651000 CPU: 66992.4, 0.00884905/step Wall: 66992.4, 0.00884905/step, 3.31593 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48651000 1904.7333 10179.7070 6837.4120 74.8577 -67903.7155 -360.4654 0.0000 0.0000 21861.0505 -27406.4205 308.9295 -49267.4709 -27237.0461 309.2547 356.3571 371.0897 310707.1119 23.2492 23.2291 PRESSURE: 48651500 -736.318 480.024 -214.435 480.024 -536.416 79.4712 -214.435 79.4712 -1060.98 GPRESSURE: 48651500 -783.334 432.893 -277.751 414.31 -441.297 180.223 89.2375 84.0743 -1088.73 PRESSAVG: 48651500 20.5422 5.6504 27.4711 5.6504 7.80265 10.3501 27.4711 10.3501 10.4749 GPRESSAVG: 48651500 18.297 9.0038 27.49 6.34291 7.50271 10.2793 26.9852 8.12459 11.2045 TIMING: 48651500 CPU: 66996.9, 0.00883557/step Wall: 66996.9, 0.00883557/step, 3.30966 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48651500 1848.1844 10323.5550 6842.7784 71.7386 -67658.7325 -774.0070 0.0000 0.0000 21998.2728 -27348.2103 310.8687 -49346.4831 -27171.7198 309.9523 -777.9057 -771.1203 311349.5868 12.9399 12.3347 LDB: ============= START OF LOAD BALANCING ============== 67000.6 LDB: ============== END OF LOAD BALANCING =============== 67000.6 LDB: =============== DONE WITH MIGRATION ================ 67000.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67000.9 LDB: Largest compute 280 load 0.042167 is 14.1% of average load 0.299462 LDB: Average compute 0.011330 is 3.8% of average load 0.299462 LDB: TIME 67000.9 LOAD: AVG 0.299462 MAX 0.322985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67001 LOAD: AVG 0.299462 MAX 0.322985 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67001 LOAD: AVG 0.299462 MAX 0.316995 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67001 LDB: =============== DONE WITH MIGRATION ================ 67001 Info: useSync: 1 useProxySync: 0 PRESSURE: 48652000 -49.4611 -155.956 284.194 -155.956 -641.006 280.417 284.194 280.417 462.7 GPRESSURE: 48652000 52.5688 -11.9587 404.661 -315.626 -658.658 248.2 335.793 256.455 318.368 PRESSAVG: 48652000 30.6538 36.1558 -31.2187 36.1558 -36.7883 -27.9439 -31.2187 -27.9439 18.0804 GPRESSAVG: 48652000 31.2554 35.7797 -29.9222 35.7592 -36.6819 -27.0077 -32.0014 -27.6446 18.6122 TIMING: 48652000 CPU: 67001.3, 0.00888147/step Wall: 67001.3, 0.00888147/step, 3.32562 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48652000 1892.2653 10243.6062 6877.8410 89.7846 -67746.3648 -507.7650 0.0000 0.0000 21676.0813 -27474.5514 306.3157 -49150.6327 -27297.2645 309.5524 -75.9224 -95.9072 311891.1369 3.9820 4.3953 PRESSURE: 48652500 -18.6058 -256.982 100.151 -256.982 -566.173 185.456 100.151 185.456 291.857 GPRESSURE: 48652500 100.539 -353.428 277.926 -261.177 -616.178 273.92 15.1084 102.329 260.731 PRESSAVG: 48652500 65.439 2.29672 -6.25426 2.29672 -11.3963 15.2045 -6.25426 15.2045 -10.4827 GPRESSAVG: 48652500 65.3585 0.832139 -6.81132 5.65239 -9.53954 17.4447 -3.45013 14.0419 -10.566 TIMING: 48652500 CPU: 67005.7, 0.00883298/step Wall: 67005.7, 0.00883298/step, 3.30623 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48652500 1880.4705 10324.5952 6837.9812 82.9427 -67973.2793 -609.4102 0.0000 0.0000 21799.5285 -27657.1713 308.0601 -49456.6998 -27486.8174 308.6395 -97.6406 -84.9692 310459.4855 14.5200 15.0843 PRESSURE: 48653000 357.71 -182.74 -409.985 -182.74 -64.5457 348.448 -409.985 348.448 532.987 GPRESSURE: 48653000 392.237 -236.808 -344.767 -52.5458 -73.1386 494.371 -308.115 295.296 569.322 PRESSAVG: 48653000 -22.2884 -10.0805 -54.677 -10.0805 46.1968 -2.16643 -54.677 -2.16643 10.28 GPRESSAVG: 48653000 -21.3132 -7.91846 -54.3735 -10.5577 46.3318 -3.13865 -57.4935 -1.27204 10.214 TIMING: 48653000 CPU: 67010.1, 0.00883895/step Wall: 67010.1, 0.00883895/step, 3.30724 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48653000 1852.2842 10345.6454 6851.8923 91.3157 -67545.7467 -670.1668 0.0000 0.0000 21936.7164 -27138.0594 309.9988 -49074.7758 -26966.9786 309.7898 275.3838 296.1400 311014.9331 11.3961 11.7442 LDB: ============= START OF LOAD BALANCING ============== 67014.7 LDB: ============== END OF LOAD BALANCING =============== 67014.7 LDB: =============== DONE WITH MIGRATION ================ 67014.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67015.1 LDB: Largest compute 280 load 0.040344 is 13.5% of average load 0.299422 LDB: Average compute 0.011337 is 3.8% of average load 0.299422 LDB: TIME 67015.1 LOAD: AVG 0.299422 MAX 0.332297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67015.1 LOAD: AVG 0.299422 MAX 0.332297 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67015.1 LOAD: AVG 0.299422 MAX 0.317189 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67015.1 LDB: =============== DONE WITH MIGRATION ================ 67015.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48653500 -776.041 -2.63683 -168.112 -2.63683 181.337 216.704 -168.112 216.704 -360.837 GPRESSURE: 48653500 -693.309 -91.3449 -197.081 -34.7048 18.3552 151.1 -221.895 -63.6853 -277.521 PRESSAVG: 48653500 -50.8464 19.9052 0.0987108 19.9052 59.949 -17.9096 0.0987108 -17.9096 -24.557 GPRESSAVG: 48653500 -52.3439 20.8601 1.10448 17.943 60.4445 -18.0942 0.211053 -16.5426 -22.2576 TIMING: 48653500 CPU: 67014.6, 0.00889489/step Wall: 67014.6, 0.00889489/step, 3.32694 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48653500 1891.0933 10374.3482 6873.7011 82.5518 -67678.0397 -670.0235 0.0000 0.0000 22083.8588 -27042.5100 312.0782 -49126.3689 -26862.6956 311.3215 -318.5134 -317.4914 311015.2244 -5.1514 -4.7190 PRESSURE: 48654000 6.62268 -26.0682 238.21 -26.0682 113.261 31.92 238.21 31.92 -572.362 GPRESSURE: 48654000 187.585 -62.8301 312.236 -151.014 103.258 -69.9305 202.06 -18.0887 -636.488 PRESSAVG: 48654000 29.5108 3.72843 25.4734 3.72843 36.9232 -5.25564 25.4734 -5.25564 26.7595 GPRESSAVG: 48654000 29.6343 3.6744 27.3312 1.2949 40.4358 -4.36982 25.9209 -3.88417 25.6957 TIMING: 48654000 CPU: 67019, 0.0089063/step Wall: 67019, 0.00890631/step, 3.32997 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48654000 1847.4050 10382.3729 6863.1545 67.8821 -67717.4054 -597.2475 0.0000 0.0000 22071.9978 -27081.8406 311.9105 -49153.8384 -26904.7902 311.2381 -150.8264 -115.2151 310482.9966 31.0645 31.9219 PRESSURE: 48654500 105.317 54.9898 496.743 54.9898 202.195 -342.531 496.743 -342.531 645.938 GPRESSURE: 48654500 48.4525 230.429 375.375 72.5051 284.196 -464.635 221.173 -288.421 730.034 PRESSAVG: 48654500 -9.19706 -20.0842 43.5947 -20.0842 31.2316 -10.6418 43.5947 -10.6418 -5.33669 GPRESSAVG: 48654500 -8.77736 -21.5925 42.2684 -16.5568 31.2787 -11.9451 44.4793 -9.79025 -7.46089 TIMING: 48654500 CPU: 67023.5, 0.0088665/step Wall: 67023.5, 0.0088665/step, 3.31385 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48654500 1870.9453 10374.0306 6879.2768 87.5924 -67899.5061 -638.8176 0.0000 0.0000 22039.9293 -27286.5494 311.4574 -49326.4787 -27106.0179 310.3476 317.8169 354.2277 310782.4574 5.5659 5.0135 LDB: ============= START OF LOAD BALANCING ============== 67029 LDB: ============== END OF LOAD BALANCING =============== 67029 LDB: =============== DONE WITH MIGRATION ================ 67029 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67029.3 LDB: Largest compute 280 load 0.043285 is 14.4% of average load 0.299617 LDB: Average compute 0.011355 is 3.8% of average load 0.299617 LDB: TIME 67029.3 LOAD: AVG 0.299617 MAX 0.32085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67029.3 LOAD: AVG 0.299617 MAX 0.32085 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67029.3 LOAD: AVG 0.299617 MAX 0.31584 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67029.3 LDB: =============== DONE WITH MIGRATION ================ 67029.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48655000 40.0731 -166.413 -134.991 -166.413 462.643 -174.546 -134.991 -174.546 -594.937 GPRESSURE: 48655000 52.9622 -50.6182 -64.3775 -183.816 284.104 -59.2881 -36.0403 -97.0681 -361.327 PRESSAVG: 48655000 3.26721 -27.166 44.2398 -27.166 6.94542 73.9349 44.2398 73.9349 3.21447 GPRESSAVG: 48655000 2.3327 -26.3278 44.9948 -27.3619 7.75998 73.0738 42.0987 73.0931 2.51725 TIMING: 48655000 CPU: 67027.9, 0.008931/step Wall: 67027.9, 0.008931/step, 3.33672 hours remaining, 3763.390625 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: 48655000 1854.3512 10361.2552 6876.0832 81.8304 -68129.4399 -429.6087 0.0000 0.0000 21759.3499 -27626.1787 307.4924 -49385.5286 -27449.2979 308.6555 -30.7403 -8.0871 310736.0449 4.4757 4.2033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48655000 WRITING COORDINATES TO DCD FILE AT STEP 48655000 WRITING COORDINATES TO RESTART FILE AT STEP 48655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48655500 594.303 94.034 298.465 94.034 856.07 112.307 298.465 112.307 778.835 GPRESSURE: 48655500 412.277 -52.8943 293.149 18.5615 875.903 -16.3626 346.727 173.996 865.723 PRESSAVG: 48655500 46.5893 -7.82293 25.373 -7.82293 51.7907 -62.2712 25.373 -62.2712 -6.48526 GPRESSAVG: 48655500 46.7574 -5.64146 25.0488 -11.8525 51.3841 -63.2474 26.4381 -61.7569 -6.77095 TIMING: 48655500 CPU: 67032.4, 0.00884651/step Wall: 67032.4, 0.00884651/step, 3.30393 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48655500 1843.4962 10301.6755 6826.6836 78.5160 -68058.9336 -465.9111 0.0000 0.0000 21785.8128 -27688.6605 307.8663 -49474.4733 -27525.3523 308.8007 743.0694 717.9678 309658.1230 30.6316 30.4569 PRESSURE: 48656000 -433.809 -141.551 -74.2293 -141.551 -536.894 36.0982 -74.2293 36.0982 -287.452 GPRESSURE: 48656000 -390.961 84.8524 -108.768 -48.1581 -519.906 -4.0891 -214.925 73.6506 -310.041 PRESSAVG: 48656000 -2.45447 -88.1955 63.3967 -88.1955 -72.7238 47.31 63.3967 47.31 -0.126568 GPRESSAVG: 48656000 -2.02829 -90.0539 63.1878 -85.8488 -73.6378 46.8648 64.2305 49.7643 0.792892 TIMING: 48656000 CPU: 67036.8, 0.00880822/step Wall: 67036.8, 0.00880822/step, 3.2884 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48656000 1916.1286 10422.1240 6932.9414 70.1139 -67757.2481 -652.0521 0.0000 0.0000 21768.4190 -27299.5733 307.6205 -49067.9923 -27128.4089 309.0723 -419.3852 -406.9692 310772.7625 -25.1016 -24.9577 PRESSURE: 48656500 -121.548 -12.7672 114.798 -12.7672 -42.5697 -87.8449 114.798 -87.8449 -224.703 GPRESSURE: 48656500 39.0313 -259.235 75.766 269.002 -102.743 -174.467 -5.2908 27.3509 -293.959 PRESSAVG: 48656500 5.68547 8.39877 -34.2913 8.39877 -12.3596 66.6329 -34.2913 66.6329 6.56116 GPRESSAVG: 48656500 5.36991 9.54215 -33.8511 9.23573 -12.3365 66.3693 -31.1836 64.7695 4.821 TIMING: 48656500 CPU: 67041.2, 0.00878243/step Wall: 67041.2, 0.00878243/step, 3.27755 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48656500 1843.2392 10300.7569 6853.0134 70.6268 -67977.3964 -611.3992 0.0000 0.0000 22297.7962 -27223.3631 315.1014 -49521.1593 -27050.2458 310.9492 -129.6068 -119.2235 309726.1176 -0.0376 -0.7152 LDB: ============= START OF LOAD BALANCING ============== 67043.1 LDB: ============== END OF LOAD BALANCING =============== 67043.1 LDB: =============== DONE WITH MIGRATION ================ 67043.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67043.5 LDB: Largest compute 280 load 0.043356 is 14.4% of average load 0.301040 LDB: Average compute 0.011392 is 3.8% of average load 0.301040 LDB: TIME 67043.5 LOAD: AVG 0.30104 MAX 0.320426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67043.5 LOAD: AVG 0.30104 MAX 0.320426 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67043.5 LOAD: AVG 0.30104 MAX 0.319077 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67043.5 LDB: =============== DONE WITH MIGRATION ================ 67043.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48657000 -181.954 241.187 -386.075 241.187 -81.7409 23.9297 -386.075 23.9297 -379.669 GPRESSURE: 48657000 -192.135 97.7952 -437.953 253.787 -16.9753 49.7858 -306.76 -11.1577 -400.001 PRESSAVG: 48657000 -51.6411 36.5625 -72.1434 36.5625 31.1857 -56.8124 -72.1434 -56.8124 6.49426 GPRESSAVG: 48657000 -51.234 36.1936 -73.0788 35.9888 31.4536 -57.1288 -71.5011 -54.6434 6.47312 TIMING: 48657000 CPU: 67045.6, 0.00888633/step Wall: 67045.6, 0.00888633/step, 3.31509 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48657000 1891.3237 10382.0036 6922.2597 97.0332 -67681.2461 -484.6676 0.0000 0.0000 21912.2257 -26961.0678 309.6527 -48873.2935 -26799.8210 311.7636 -214.4547 -203.0373 311523.9216 -4.6537 -4.4358 PRESSURE: 48657500 -123.961 259.598 168.671 259.598 227.261 237.027 168.671 237.027 10.0355 GPRESSURE: 48657500 2.22905 250.057 122.552 332.226 203.578 154.83 428.702 83.7868 14.714 PRESSAVG: 48657500 -32.494 -15.2193 -24.0332 -15.2193 46.2567 8.93203 -24.0332 8.93203 -16.0408 GPRESSAVG: 48657500 -32.7315 -14.3824 -24.2364 -13.9594 45.284 9.65574 -24.2206 7.71021 -16.245 TIMING: 48657500 CPU: 67050, 0.00885497/step Wall: 67050, 0.00885497/step, 3.30216 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48657500 1867.3858 10473.9822 6874.9315 82.8040 -67909.7054 -542.3094 0.0000 0.0000 22032.6542 -27120.2570 311.3546 -49152.9113 -26941.5749 311.5836 37.7785 73.5069 310347.8167 -0.7593 -1.2308 PRESSURE: 48658000 155.403 135.283 125.678 135.283 -530.848 267.561 125.678 267.561 -75.1769 GPRESSURE: 48658000 0.809291 37.3342 18.6924 313.334 -426.615 122.927 154.197 274.584 -8.64325 PRESSAVG: 48658000 -4.14411 11.0228 -8.43773 11.0228 23.7939 -9.31924 -8.43773 -9.31924 20.3819 GPRESSAVG: 48658000 -2.15436 12.92 -7.50622 11.9546 23.1604 -9.47926 -7.44024 -6.62622 19.2932 TIMING: 48658000 CPU: 67054.4, 0.00883542/step Wall: 67054.4, 0.00883542/step, 3.29365 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48658000 1888.4651 10345.8355 6911.9535 78.9098 -67853.2985 -485.7170 0.0000 0.0000 21998.7298 -27115.1218 310.8752 -49113.8516 -26954.5518 311.0171 -150.2074 -144.8162 309968.6127 13.3439 13.4331 LDB: ============= START OF LOAD BALANCING ============== 67057.3 LDB: ============== END OF LOAD BALANCING =============== 67057.3 LDB: =============== DONE WITH MIGRATION ================ 67057.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67057.6 LDB: Largest compute 280 load 0.041189 is 13.7% of average load 0.299853 LDB: Average compute 0.011343 is 3.8% of average load 0.299853 LDB: TIME 67057.6 LOAD: AVG 0.299853 MAX 0.327107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67057.6 LOAD: AVG 0.299853 MAX 0.327107 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67057.6 LOAD: AVG 0.299853 MAX 0.317683 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67057.6 LDB: =============== DONE WITH MIGRATION ================ 67057.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48658500 -123.259 394.08 111.467 394.08 -62.2802 73.5079 111.467 73.5079 -738.043 GPRESSURE: 48658500 -175.662 332.341 226.813 298.995 -36.2101 -95.9965 15.052 106.99 -600.99 PRESSAVG: 48658500 9.18989 20.6743 -4.84652 20.6743 -44.9098 -17.8218 -4.84652 -17.8218 10.3963 GPRESSAVG: 48658500 11.5164 19.4677 -4.98521 19.8267 -45.0049 -18.4663 -4.42265 -17.6723 9.94684 TIMING: 48658500 CPU: 67058.9, 0.00885273/step Wall: 67058.9, 0.00885272/step, 3.29887 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48658500 1857.7533 10417.2274 6791.1378 81.4401 -67779.5860 -657.9431 0.0000 0.0000 22093.0910 -27196.8795 312.2086 -49289.9705 -27036.0784 311.4234 -307.8605 -270.9541 310421.7659 -8.4412 -7.8472 PRESSURE: 48659000 -303.254 167.645 -135.577 167.645 -697.181 27.422 -135.577 27.422 140.696 GPRESSURE: 48659000 -278.024 237.091 -17.5883 221.992 -649.143 47.5394 -104.895 97.3861 160.034 PRESSAVG: 48659000 95.4163 14.566 9.07993 14.566 -112.354 23.0981 9.07993 23.0981 -24.8669 GPRESSAVG: 48659000 94.8771 15.5446 11.7075 16.1326 -111.703 21.6814 8.53603 20.3944 -23.4832 TIMING: 48659000 CPU: 67063.3, 0.00889016/step Wall: 67063.3, 0.00889016/step, 3.31158 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48659000 1832.6893 10461.9036 6855.0667 68.6571 -67446.4614 -828.5273 0.0000 0.0000 21996.6412 -27060.0307 310.8456 -49056.6719 -26883.9235 311.5746 -286.5797 -255.7107 309675.7069 -13.9349 -13.4365 PRESSURE: 48659500 399.644 39.1611 -234.977 39.1611 -227.275 -53.4523 -234.977 -53.4523 107.876 GPRESSURE: 48659500 445.9 337.239 -80.165 18.1704 -232.033 145.785 -251.441 192.557 128.255 PRESSAVG: 48659500 -9.56886 0.404478 -84.7933 0.404478 -7.56018 -6.83115 -84.7933 -6.83115 33.0814 GPRESSAVG: 48659500 -10.0945 1.46217 -85.8779 0.710962 -7.55789 -7.39871 -85.6488 -4.41586 31.181 TIMING: 48659500 CPU: 67067.8, 0.00887377/step Wall: 67067.8, 0.00887377/step, 3.30425 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48659500 1911.7653 10447.2909 6908.0918 79.6954 -67905.8269 -546.4237 0.0000 0.0000 21999.4345 -27105.9727 310.8851 -49105.4072 -26927.1911 311.9718 93.4147 114.0405 310808.2373 5.3175 4.5095 LDB: ============= START OF LOAD BALANCING ============== 67071.5 LDB: ============== END OF LOAD BALANCING =============== 67071.5 LDB: =============== DONE WITH MIGRATION ================ 67071.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67071.8 LDB: Largest compute 280 load 0.043360 is 14.4% of average load 0.300277 LDB: Average compute 0.011361 is 3.8% of average load 0.300277 LDB: TIME 67071.8 LOAD: AVG 0.300277 MAX 0.32383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67071.8 LOAD: AVG 0.300277 MAX 0.32383 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67071.8 LOAD: AVG 0.300277 MAX 0.317385 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67071.8 LDB: =============== DONE WITH MIGRATION ================ 67071.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48660000 -238.076 40.117 111.816 40.117 -841.546 178.316 111.816 178.316 -239.514 GPRESSURE: 48660000 -381.755 -128.528 85.8748 -8.43032 -602.773 253.474 113.787 268.415 -248.172 PRESSAVG: 48660000 -7.72966 39.2916 33.692 39.2916 -16.988 28.7648 33.692 28.7648 -20.8264 GPRESSAVG: 48660000 -8.55964 36.7916 32.6419 40.7004 -16.5674 29.2346 31.5003 29.0541 -21.5639 TIMING: 48660000 CPU: 67072.2, 0.00888205/step Wall: 67072.2, 0.00888205/step, 3.3061 hours remaining, 3763.390625 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: 48660000 1982.6568 10276.3301 6922.1463 85.5952 -67853.1827 -705.7197 0.0000 0.0000 21894.9496 -27397.2245 309.4086 -49292.1741 -27216.6870 311.2287 -439.7119 -410.9000 309485.3462 -15.1813 -15.5636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48660000 WRITING COORDINATES TO DCD FILE AT STEP 48660000 WRITING COORDINATES TO RESTART FILE AT STEP 48660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48660500 503.161 213.113 449.968 213.113 382.76 12.7445 449.968 12.7445 360.788 GPRESSURE: 48660500 513.64 93.9018 507.368 86.7541 376.164 -199.693 406.518 152.519 403.586 PRESSAVG: 48660500 -36.3605 27.1411 -32.3056 27.1411 46.0339 -31.1529 -32.3056 -31.1529 9.0082 GPRESSAVG: 48660500 -37.6962 27.8385 -31.4582 26.4311 46.9564 -28.6157 -31.2895 -32.1504 7.96391 TIMING: 48660500 CPU: 67076.6, 0.00889441/step Wall: 67076.6, 0.00889441/step, 3.30946 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48660500 1851.4645 10395.1327 6905.3435 84.6127 -67941.2084 -510.1551 0.0000 0.0000 21991.6835 -27223.1266 310.7756 -49214.8101 -27051.4595 310.4545 415.5696 431.1297 310996.8663 6.2272 5.7414 PRESSURE: 48661000 -176.606 -197.391 -288.186 -197.391 18.6113 264.649 -288.186 264.649 -644.741 GPRESSURE: 48661000 -37.3744 -183.505 -335.417 -169.64 26.3628 435.809 -203.499 88.8327 -711.965 PRESSAVG: 48661000 36.0829 -55.0572 -10.3331 -55.0572 -86.3772 66.2591 -10.3331 66.2591 -32.2767 GPRESSAVG: 48661000 37.3718 -57.2963 -10.1408 -54.4381 -86.6543 68.6647 -8.9247 64.5146 -30.3164 TIMING: 48661000 CPU: 67081.1, 0.00891238/step Wall: 67081.1, 0.00891238/step, 3.31491 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48661000 1802.1297 10375.3888 6846.7592 72.2879 -67710.4279 -847.7182 0.0000 0.0000 22041.9912 -27419.5893 311.4865 -49461.5805 -27246.6576 310.5577 -267.5787 -240.9921 310649.7328 -27.5237 -26.5329 LDB: ============= START OF LOAD BALANCING ============== 67085.7 LDB: ============== END OF LOAD BALANCING =============== 67085.7 LDB: =============== DONE WITH MIGRATION ================ 67085.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67086.1 LDB: Largest compute 121 load 0.039452 is 13.2% of average load 0.299407 LDB: Average compute 0.011364 is 3.8% of average load 0.299407 LDB: TIME 67086.1 LOAD: AVG 0.299407 MAX 0.324114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67086.1 LOAD: AVG 0.299407 MAX 0.324114 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67086.1 LOAD: AVG 0.299407 MAX 0.31732 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67086.1 LDB: =============== DONE WITH MIGRATION ================ 67086.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48661500 918.705 159.051 -20.3076 159.051 283.004 -360.525 -20.3076 -360.525 -376.316 GPRESSURE: 48661500 879.467 297.872 175.171 207.7 334.409 -250.654 -4.7364 -213.417 -308.758 PRESSAVG: 48661500 76.5383 9.22763 -11.1189 9.22763 -59.0254 20.8485 -11.1189 20.8485 17.9314 GPRESSAVG: 48661500 74.5029 11.7571 -11.1054 7.72808 -59.1336 19.8354 -13.4706 23.7642 18.6729 TIMING: 48661500 CPU: 67085.5, 0.00889254/step Wall: 67085.5, 0.00889254/step, 3.3063 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48661500 1815.4785 10408.9927 6891.5304 86.6634 -67673.8957 -752.4226 0.0000 0.0000 21882.5884 -27341.0648 309.2339 -49223.6532 -27163.2305 310.0460 275.1309 301.7062 310633.6895 11.8147 11.3474 PRESSURE: 48662000 254.088 191.51 -71.2375 191.51 -153.987 57.9413 -71.2375 57.9413 271.308 GPRESSURE: 48662000 344.319 329.965 -181.931 123.64 -147.208 118.105 16.5569 -82.452 281.392 PRESSAVG: 48662000 23.8054 -26.1749 -59.2272 -26.1749 15.249 -53.3816 -59.2272 -53.3816 7.08438 GPRESSAVG: 48662000 25.0941 -27.0939 -59.3017 -23.2267 15.4417 -52.5854 -58.9696 -55.0026 4.96686 TIMING: 48662000 CPU: 67090, 0.0088143/step Wall: 67090, 0.0088143/step, 3.27598 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48662000 1822.7617 10292.2891 6893.3698 86.5222 -67758.4693 -535.8101 0.0000 0.0000 21921.9154 -27277.4211 309.7897 -49199.3365 -27102.3065 310.3186 123.8034 159.5008 310833.1631 15.3796 15.1676 PRESSURE: 48662500 -462.571 457.72 -149.995 457.72 383.332 13.4267 -149.995 13.4267 -623.36 GPRESSURE: 48662500 -275.016 456.17 -264.891 404.832 246.775 22.9115 -106.022 17.0373 -612.17 PRESSAVG: 48662500 -49.759 42.0448 -38.0415 42.0448 37.1443 -31.875 -38.0415 -31.875 3.23123 GPRESSAVG: 48662500 -50.4981 42.9144 -37.7304 41.6096 36.5851 -33.6081 -38.1613 -34.1516 3.38195 TIMING: 48662500 CPU: 67094.4, 0.0088108/step Wall: 67094.4, 0.0088108/step, 3.27346 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48662500 1860.0197 10306.6290 6840.9591 94.6548 -67807.7587 -645.8051 0.0000 0.0000 21727.9245 -27623.3767 307.0483 -49351.3011 -27464.2768 308.9358 -234.1997 -213.4701 311219.9811 -3.1278 -3.5104 LDB: ============= START OF LOAD BALANCING ============== 67099.8 LDB: ============== END OF LOAD BALANCING =============== 67099.8 LDB: =============== DONE WITH MIGRATION ================ 67099.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67100.2 LDB: Largest compute 280 load 0.040295 is 13.4% of average load 0.299723 LDB: Average compute 0.011363 is 3.8% of average load 0.299723 LDB: TIME 67100.2 LOAD: AVG 0.299723 MAX 0.335284 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67100.2 LOAD: AVG 0.299723 MAX 0.335284 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67100.2 LOAD: AVG 0.299723 MAX 0.317396 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67100.2 LDB: =============== DONE WITH MIGRATION ================ 67100.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48663000 -401.2 87.2853 -126.62 87.2853 116.59 31.5482 -126.62 31.5482 139.757 GPRESSURE: 48663000 -354.815 4.17976 -153.323 -43.3111 145.299 119.08 23.3292 -147.97 161.737 PRESSAVG: 48663000 10.1899 33.2379 9.33511 33.2379 9.4009 5.61888 9.33511 5.61888 -14.4785 GPRESSAVG: 48663000 11.1577 32.1941 9.53217 35.6646 8.88383 3.98518 9.31674 4.19917 -13.4387 TIMING: 48663000 CPU: 67098.8, 0.00880266/step Wall: 67098.8, 0.00880266/step, 3.26921 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48663000 1800.0702 10404.1896 6805.9950 87.2140 -67915.4457 -584.5587 0.0000 0.0000 21930.5874 -27471.9483 309.9122 -49402.5357 -27300.1966 308.4441 -48.2845 -15.9264 309859.3024 1.7041 2.2009 PRESSURE: 48663500 599.938 -131.914 -259.171 -131.914 203.381 -83.6977 -259.171 -83.6977 -874.339 GPRESSURE: 48663500 411.179 -163.027 -310.363 -187.909 184.561 -111.109 -290.806 55.6697 -622.774 PRESSAVG: 48663500 -22.2355 35.8989 -26.6656 35.8989 50.2418 17.9986 -26.6656 17.9986 22.0859 GPRESSAVG: 48663500 -23.4328 35.6476 -28.6323 37.2476 49.6269 17.2739 -24.9269 18.1158 22.6949 TIMING: 48663500 CPU: 67103.2, 0.00882989/step Wall: 67103.2, 0.0088299/step, 3.2781 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48663500 1825.9167 10281.0930 6775.8813 80.3387 -67909.7913 -502.7990 0.0000 0.0000 22020.2332 -27429.1274 311.1790 -49449.3606 -27256.9650 309.4476 -23.6734 -9.0114 309725.9837 16.6974 16.2963 PRESSURE: 48664000 -442.95 16.4341 124.672 16.4341 132.361 -283.378 124.672 -283.378 426.918 GPRESSURE: 48664000 -471.596 106.165 173.514 25.424 139.306 -205.077 41.1236 -170.456 484.26 PRESSAVG: 48664000 34.1243 14.2124 57.5883 14.2124 6.20491 -7.88242 57.5883 -7.88242 24.6595 GPRESSAVG: 48664000 34.6778 15.1691 58.3505 13.2185 6.26267 -6.86881 56.7937 -6.39661 23.1695 TIMING: 48664000 CPU: 67107.6, 0.00884793/step Wall: 67107.6, 0.00884793/step, 3.28357 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48664000 1829.5478 10353.8263 6836.3327 82.3434 -67551.5700 -752.9010 0.0000 0.0000 21943.0716 -27259.3493 310.0886 -49202.4208 -27091.2093 310.2743 38.7761 50.6566 310863.8213 21.6629 21.3700 PRESSURE: 48664500 -281.386 -348.529 804.724 -348.529 -614.199 -187.885 804.724 -187.885 -199.194 GPRESSURE: 48664500 -351.602 -328.058 673.305 -190.554 -565.691 -186.2 921.389 9.81746 -172.193 PRESSAVG: 48664500 3.37672 -20.0782 36.9175 -20.0782 30.3756 -35.1067 36.9175 -35.1067 11.1796 GPRESSAVG: 48664500 3.66349 -20.8155 40.2877 -23.126 30.8292 -34.7667 37.3211 -34.9079 11.2758 TIMING: 48664500 CPU: 67112, 0.0088293/step Wall: 67112, 0.0088293/step, 3.27543 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48664500 1854.0868 10348.4852 6847.7122 95.0388 -67922.4775 -595.4705 0.0000 0.0000 22117.9847 -27254.6403 312.5604 -49372.6250 -27086.3769 310.4708 -364.9263 -363.1619 310148.6676 14.9773 15.2562 LDB: ============= START OF LOAD BALANCING ============== 67114 LDB: ============== END OF LOAD BALANCING =============== 67114 LDB: =============== DONE WITH MIGRATION ================ 67114 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67114.3 LDB: Largest compute 280 load 0.045136 is 15.0% of average load 0.301461 LDB: Average compute 0.011385 is 3.8% of average load 0.301461 LDB: TIME 67114.3 LOAD: AVG 0.301461 MAX 0.334108 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67114.3 LOAD: AVG 0.301461 MAX 0.334108 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67114.3 LOAD: AVG 0.301461 MAX 0.319164 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67114.3 LDB: =============== DONE WITH MIGRATION ================ 67114.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48665000 WRITING COORDINATES TO RESTART FILE AT STEP 48665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48665000 -231.743 -274.71 67.0186 -274.71 337.388 -34.3486 67.0186 -34.3486 1170.39 GPRESSURE: 48665000 58.1154 -332.201 10.0181 -245.263 234.789 -107.645 36.612 -108.892 982.065 PRESSAVG: 48665000 7.67283 10.2245 54.516 10.2245 -54.3042 -36.7501 54.516 -36.7501 -13.2104 GPRESSAVG: 48665000 8.81314 11.4299 52.5721 11.747 -54.7618 -35.7408 55.2495 -37.5114 -13.4667 TIMING: 48665000 CPU: 67116.5, 0.00887766/step Wall: 67116.5, 0.00887766/step, 3.29213 hours remaining, 3763.390625 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: 48665000 1846.4859 10402.8729 6824.2478 82.3333 -67900.3650 -481.1665 0.0000 0.0000 22053.5885 -27172.0031 311.6504 -49225.5916 -26998.1838 311.1772 425.3466 424.9900 309667.7369 -19.9473 -19.8051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48665000 PRESSURE: 48665500 -681.736 1.67717 14.1352 1.67717 -162.91 -48.5208 14.1352 -48.5208 9.33171 GPRESSURE: 48665500 -679.084 -21.6734 160.805 -262.106 -132.618 9.98911 -81.0828 -198.65 2.30988 PRESSAVG: 48665500 -21.0079 -72.476 63.3144 -72.476 -44.126 -39.1339 63.3144 -39.1339 16.1502 GPRESSAVG: 48665500 -19.3945 -71.1054 65.5436 -71.1287 -43.8819 -39.0507 60.6649 -41.1194 14.7783 TIMING: 48665500 CPU: 67120.9, 0.00886315/step Wall: 67120.9, 0.00886315/step, 3.28552 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48665500 1877.9499 10309.5596 6911.1639 86.0553 -67790.7465 -693.3275 0.0000 0.0000 21984.3509 -27314.9945 310.6720 -49299.3455 -27138.4625 310.8293 -278.4381 -269.7972 310754.6108 -16.3279 -16.1660 PRESSURE: 48666000 -2.75354 12.2717 154.584 12.2717 133.443 -113.74 154.584 -113.74 4.60704 GPRESSURE: 48666000 76.4704 -71.5573 104.337 -1.79473 113.518 -70.0485 14.4799 -186.219 34.5047 PRESSAVG: 48666000 -38.118 -7.45067 -45.2473 -7.45067 15.5033 4.00605 -45.2473 4.00605 16.2595 GPRESSAVG: 48666000 -37.4457 -8.02399 -46.8289 -9.34526 15.9545 4.39252 -42.3902 3.77911 16.926 TIMING: 48666000 CPU: 67125.3, 0.0088934/step Wall: 67125.3, 0.0088934/step, 3.2955 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48666000 1881.1850 10351.9133 6816.1952 76.0152 -67843.0802 -485.0954 0.0000 0.0000 21831.5691 -27371.2978 308.5129 -49202.8669 -27202.8829 309.1384 45.0987 74.8312 311215.4043 -2.1184 -1.5217 LDB: ============= START OF LOAD BALANCING ============== 67128.2 LDB: ============== END OF LOAD BALANCING =============== 67128.2 LDB: =============== DONE WITH MIGRATION ================ 67128.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67128.5 LDB: Largest compute 280 load 0.041991 is 14.0% of average load 0.299271 LDB: Average compute 0.011317 is 3.8% of average load 0.299271 LDB: TIME 67128.5 LOAD: AVG 0.299271 MAX 0.319186 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67128.5 LOAD: AVG 0.299271 MAX 0.319186 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67128.5 LOAD: AVG 0.299271 MAX 0.315958 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67128.5 LDB: =============== DONE WITH MIGRATION ================ 67128.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48666500 -98.4078 -268.009 299.786 -268.009 354.879 82.6961 299.786 82.6961 57.3117 GPRESSURE: 48666500 125.361 -276.219 270.56 -352.439 257.441 220.658 189.899 -19.0511 -51.5649 PRESSAVG: 48666500 -37.954 -13.871 19.8723 -13.871 27.2589 -17.3918 19.8723 -17.3918 7.74689 GPRESSAVG: 48666500 -37.9783 -13.4123 20.8852 -15.2286 26.079 -17.6798 18.202 -18.0954 9.25961 TIMING: 48666500 CPU: 67129.8, 0.00884126/step Wall: 67129.8, 0.00884126/step, 3.27495 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48666500 1858.6222 10289.5726 6843.3311 73.9427 -67538.0880 -666.7732 0.0000 0.0000 21816.2218 -27323.1709 308.2960 -49139.3927 -27153.8747 309.3936 104.5944 110.4125 312502.3464 -0.9828 -0.8799 PRESSURE: 48667000 -90.2163 -224.193 139.997 -224.193 -388.444 -130.957 139.997 -130.957 44.3971 GPRESSURE: 48667000 -133.359 -187.271 28.7223 54.5306 -172.316 -121.308 131.101 -111.46 -97.6398 PRESSAVG: 48667000 49.3935 -50.2245 51.522 -50.2245 3.21716 -33.7132 51.522 -33.7132 14.512 GPRESSAVG: 48667000 48.2911 -50.8421 49.4123 -49.048 4.12446 -34.3942 51.2827 -32.2379 14.6027 TIMING: 48667000 CPU: 67134.2, 0.00886811/step Wall: 67134.2, 0.00886811/step, 3.28366 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48667000 1841.2855 10368.9814 6846.1738 72.1715 -67980.8912 -497.2764 0.0000 0.0000 21961.2625 -27388.2929 310.3457 -49349.5554 -27226.0238 309.3460 -144.7545 -134.4382 312186.5374 22.3742 22.3394 PRESSURE: 48667500 -191.943 49.7146 -227.606 49.7146 303.317 -93.4973 -227.606 -93.4973 -496.425 GPRESSURE: 48667500 -166.932 -130.075 -424.954 83.4509 318.993 -137.134 -206.897 -93.3015 -493.647 PRESSAVG: 48667500 -90.439 13.4681 -17.7833 13.4681 102.065 -9.83545 -17.7833 -9.83545 -10.2795 GPRESSAVG: 48667500 -90.8558 14.6913 -17.7202 12.2223 101.586 -8.44438 -18.5832 -10.4154 -8.98731 TIMING: 48667500 CPU: 67138.6, 0.00887518/step Wall: 67138.6, 0.00887518/step, 3.28505 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48667500 1855.4173 10293.7948 6841.9497 74.7170 -67633.4830 -662.9598 0.0000 0.0000 21945.3764 -27285.1876 310.1212 -49230.5640 -27118.0356 308.8963 -128.3505 -113.8622 311367.2162 0.4488 0.5810 LDB: ============= START OF LOAD BALANCING ============== 67142.3 LDB: ============== END OF LOAD BALANCING =============== 67142.3 LDB: =============== DONE WITH MIGRATION ================ 67142.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67142.7 LDB: Largest compute 73 load 0.040525 is 13.5% of average load 0.299633 LDB: Average compute 0.011338 is 3.8% of average load 0.299633 LDB: TIME 67142.7 LOAD: AVG 0.299633 MAX 0.319496 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67142.7 LOAD: AVG 0.299633 MAX 0.319496 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67142.7 LOAD: AVG 0.299633 MAX 0.317287 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67142.7 LDB: =============== DONE WITH MIGRATION ================ 67142.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48668000 -3.70215 -97.1352 315.969 -97.1352 431.067 -286.669 315.969 -286.669 -566.955 GPRESSURE: 48668000 -31.7551 -64.114 312.204 -216.925 494.862 -129.473 243.543 -264.978 -537.656 PRESSAVG: 48668000 -88.0847 -26.5639 48.9192 -26.5639 67.8221 -17.225 48.9192 -17.225 -31.1579 GPRESSAVG: 48668000 -88.4408 -26.8129 50.9116 -25.2006 69.1276 -17.9804 48.6779 -17.3322 -29.8851 TIMING: 48668000 CPU: 67143.1, 0.00887259/step Wall: 67143.1, 0.00887259/step, 3.28286 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48668000 1882.6590 10261.4937 6788.6357 84.0768 -67501.8744 -645.2261 0.0000 0.0000 21959.9270 -27170.3083 310.3268 -49130.2353 -26999.9789 309.9956 -46.5299 -24.8500 311773.3018 -17.1402 -16.3994 PRESSURE: 48668500 -323.755 -76.8454 22.2031 -76.8454 -461.302 30.655 22.2031 30.655 -368.389 GPRESSURE: 48668500 -312.068 84.5567 49.1396 112.92 -338.428 24.2794 227.124 -62.1163 -422.187 PRESSAVG: 48668500 -34.1343 -24.1477 66.198 -24.1477 42.7192 -58.3743 66.198 -58.3743 -2.38123 GPRESSAVG: 48668500 -33.7813 -20.9747 67.6614 -23.526 43.6071 -58.7475 65.1475 -58.9328 -3.50981 TIMING: 48668500 CPU: 67147.5, 0.00886007/step Wall: 67147.5, 0.00886007/step, 3.277 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48668500 1863.9699 10283.6917 6838.5548 77.2836 -67570.8550 -817.9558 0.0000 0.0000 21942.2485 -27383.0623 310.0770 -49325.3109 -27205.0931 309.7055 -384.4820 -357.5610 311463.7248 2.0679 2.1053 PRESSURE: 48669000 -404.25 -113.34 127.478 -113.34 389.517 -159.951 127.478 -159.951 -20.8559 GPRESSURE: 48669000 -325.664 -193.655 60.0319 -66.0527 291.277 -256.922 195.86 -14.8492 87.2386 PRESSAVG: 48669000 -96.6958 -29.8754 33.1503 -29.8754 48.9814 -23.8688 33.1503 -23.8688 12.3717 GPRESSAVG: 48669000 -97.5398 -30.5567 35.6495 -30.6056 48.882 -23.3372 34.0088 -24.5981 12.2882 TIMING: 48669000 CPU: 67151.9, 0.00891452/step Wall: 67151.9, 0.00891452/step, 3.29589 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48669000 1818.5341 10415.0821 6864.6718 86.5509 -67858.0173 -566.9591 0.0000 0.0000 21830.1342 -27410.0034 308.4926 -49240.1376 -27241.4752 308.7910 -11.8632 17.6170 310262.1956 -11.7809 -12.1232 LDB: ============= START OF LOAD BALANCING ============== 67156.6 LDB: ============== END OF LOAD BALANCING =============== 67156.6 LDB: =============== DONE WITH MIGRATION ================ 67156.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67156.9 LDB: Largest compute 280 load 0.042461 is 14.1% of average load 0.300218 LDB: Average compute 0.011372 is 3.8% of average load 0.300218 LDB: TIME 67156.9 LOAD: AVG 0.300218 MAX 0.323009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67156.9 LOAD: AVG 0.300218 MAX 0.323009 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67156.9 LOAD: AVG 0.300218 MAX 0.317066 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67156.9 LDB: =============== DONE WITH MIGRATION ================ 67156.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48669500 -194.612 224.439 49.8961 224.439 461.863 220.5 49.8961 220.5 -48.63 GPRESSURE: 48669500 -178.397 263.127 159.917 351.713 353.672 214.197 115.141 265.434 59.8176 PRESSAVG: 48669500 -132.469 28.265 23.6585 28.265 114.342 -7.83196 23.6585 -7.83196 11.8722 GPRESSAVG: 48669500 -132.354 25.4679 24.1152 27.9689 116.179 -7.94252 23.5778 -8.50524 10.1253 TIMING: 48669500 CPU: 67156.4, 0.00891998/step Wall: 67156.4, 0.00891998/step, 3.29667 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48669500 1851.6868 10330.4944 6889.6017 84.6289 -67701.1962 -715.0849 0.0000 0.0000 21856.8551 -27403.0141 308.8703 -49259.8692 -27225.5759 310.1136 72.8737 78.3641 311028.2335 -2.0851 -2.0163 WRITING COORDINATES TO DCD FILE AT STEP 48670000 WRITING COORDINATES TO RESTART FILE AT STEP 48670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48670000 596.183 72.2263 -286.268 72.2263 -156.253 183.21 -286.268 183.21 188.641 GPRESSURE: 48670000 436.868 -44.1333 -189.537 96.3085 -83.1757 220.252 -273.564 10.7937 310.585 PRESSAVG: 48670000 -39.4155 5.54065 -17.5442 5.54065 87.823 63.8443 -17.5442 63.8443 1.88981 GPRESSAVG: 48670000 -41.2033 5.2915 -17.1288 5.98815 89.3322 65.6084 -18.2357 64.4086 2.58505 TIMING: 48670000 CPU: 67161, 0.00908579/step Wall: 67161, 0.0090858/step, 3.3567 hours remaining, 3763.390625 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: 48670000 1809.5634 10400.2397 6877.4816 78.2028 -67756.3910 -601.7187 0.0000 0.0000 21897.8481 -27294.7740 309.4495 -49192.6221 -27127.4487 310.1091 209.5237 221.4259 309752.7510 16.7658 16.9047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48670000 PRESSURE: 48670500 128.286 -138.874 227.211 -138.874 378.475 65.49 227.211 65.49 404.93 GPRESSURE: 48670500 203.094 81.5883 319.315 -116.489 350.497 207.172 248.314 -2.29582 424.679 PRESSAVG: 48670500 -36.5312 -3.62785 -29.2524 -3.62785 37.5522 1.86092 -29.2524 1.86092 8.23432 GPRESSAVG: 48670500 -34.3639 -1.30659 -31.663 -4.35979 37.2425 1.92896 -25.8781 1.51776 9.63045 TIMING: 48670500 CPU: 67165.4, 0.00885546/step Wall: 67165.4, 0.00885546/step, 3.27037 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48670500 1836.8670 10302.8269 6831.3354 80.6221 -67575.2618 -716.7337 0.0000 0.0000 21842.7351 -27397.6091 308.6707 -49240.3442 -27225.7217 310.8967 303.8968 326.0898 310445.5372 3.0851 4.1697 LDB: ============= START OF LOAD BALANCING ============== 67170.9 LDB: ============== END OF LOAD BALANCING =============== 67170.9 LDB: =============== DONE WITH MIGRATION ================ 67170.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67171.3 LDB: Largest compute 280 load 0.045619 is 15.2% of average load 0.301086 LDB: Average compute 0.011401 is 3.8% of average load 0.301086 LDB: TIME 67171.3 LOAD: AVG 0.301086 MAX 0.331675 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67171.3 LOAD: AVG 0.301086 MAX 0.331675 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67171.3 LOAD: AVG 0.301086 MAX 0.317303 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67171.3 LDB: =============== DONE WITH MIGRATION ================ 67171.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48671000 -379.049 171.386 192.033 171.386 -12.9947 33.4495 192.033 33.4495 186.215 GPRESSURE: 48671000 -368.068 22.4764 124.649 224.89 25.0377 -100.805 84.3241 172.428 207.58 PRESSAVG: 48671000 40.7819 -100.407 -45.0504 -100.407 -69.9783 39.8597 -45.0504 39.8597 13.0023 GPRESSAVG: 48671000 40.3231 -103.109 -42.3661 -99.8094 -70.4044 41.4518 -46.4745 41.4582 13.5645 TIMING: 48671000 CPU: 67169.8, 0.00893946/step Wall: 67169.8, 0.00893946/step, 3.30015 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48671000 1818.7597 10201.4229 6897.0239 82.4736 -67631.3840 -822.0845 0.0000 0.0000 21851.2835 -27602.5050 308.7915 -49453.7885 -27421.8598 309.2247 -68.6096 -45.1502 310232.3745 -5.3980 -5.5056 PRESSURE: 48671500 -56.916 -33.3513 -3.97161 -33.3513 637.737 -46.4498 -3.97161 -46.4498 80.3683 GPRESSURE: 48671500 -113.724 -91.3926 41.714 -167.88 625.161 -122.89 -30.529 57.1621 193.59 PRESSAVG: 48671500 55.5455 -52.97 -23.0095 -52.97 -21.69 32.5632 -23.0095 32.5632 -30.1926 GPRESSAVG: 48671500 55.0897 -52.5333 -21.4833 -55.1307 -22.2173 32.6034 -21.4529 30.684 -28.5374 TIMING: 48671500 CPU: 67174.3, 0.00882594/step Wall: 67174.3, 0.00882594/step, 3.25702 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48671500 1832.8295 10348.8491 6908.0056 90.8474 -67601.5061 -570.0940 0.0000 0.0000 21745.5556 -27245.5129 307.2974 -48991.0685 -27085.1947 308.9190 220.3966 235.0092 311060.9340 1.2210 1.4450 PRESSURE: 48672000 -44.3278 137.976 -74.4512 137.976 -140.851 177.081 -74.4512 177.081 561.589 GPRESSURE: 48672000 -170.976 269.591 -108.737 40.1481 8.97272 71.3572 -201.794 144.204 570.241 PRESSAVG: 48672000 -3.01608 -60.2386 21.6841 -60.2386 32.2872 9.1007 21.6841 9.1007 -15.0587 GPRESSAVG: 48672000 -4.41183 -59.9657 22.498 -59.9497 32.602 9.13092 20.3887 10.2548 -14.8427 TIMING: 48672000 CPU: 67178.7, 0.00887451/step Wall: 67178.7, 0.00887451/step, 3.27371 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48672000 1926.8544 10387.2323 6899.4464 90.3232 -67628.9239 -693.7949 0.0000 0.0000 22019.6738 -26999.1889 311.1711 -49018.8627 -26830.7318 311.6001 125.4699 136.0795 310847.1516 4.7375 4.4492 PRESSURE: 48672500 341.257 -547.95 -31.9892 -547.95 609.587 181.908 -31.9892 181.908 637.764 GPRESSURE: 48672500 503.663 -425.342 115.605 -320.249 643.464 338.051 -63.5283 102.649 544.467 PRESSAVG: 48672500 -18.428 36.6257 36.4235 36.6257 17.9725 90.124 36.4235 90.124 7.1363 GPRESSAVG: 48672500 -14.8675 37.2681 37.4557 38.2269 15.5619 89.1092 37.1569 86.8339 7.12887 TIMING: 48672500 CPU: 67183.1, 0.00885005/step Wall: 67183.1, 0.00885005/step, 3.26345 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48672500 1797.5112 10403.2789 6901.2215 82.0113 -68034.6693 -417.9672 0.0000 0.0000 22112.1301 -27156.4836 312.4777 -49268.6137 -26989.2205 311.4724 529.5359 563.8645 310678.2093 2.2269 2.6078 LDB: ============= START OF LOAD BALANCING ============== 67185.1 LDB: ============== END OF LOAD BALANCING =============== 67185.1 LDB: =============== DONE WITH MIGRATION ================ 67185.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67185.4 LDB: Largest compute 280 load 0.040865 is 13.6% of average load 0.299387 LDB: Average compute 0.011351 is 3.8% of average load 0.299387 LDB: TIME 67185.4 LOAD: AVG 0.299387 MAX 0.319556 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67185.4 LOAD: AVG 0.299387 MAX 0.319556 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67185.4 LOAD: AVG 0.299387 MAX 0.317272 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67185.4 LDB: =============== DONE WITH MIGRATION ================ 67185.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48673000 -73.5315 -7.47332 172.524 -7.47332 73.4402 224.76 172.524 224.76 280.065 GPRESSURE: 48673000 -36.4376 53.7611 112.748 151.042 96.9452 8.61436 212.53 52.0301 200.076 PRESSAVG: 48673000 27.7899 -35.0879 34.1027 -35.0879 -9.43788 58.777 34.1027 58.777 -12.4097 GPRESSAVG: 48673000 27.1258 -34.3554 34.2966 -35.868 -8.77893 60.0238 35.2623 59.3252 -11.5366 TIMING: 48673000 CPU: 67187.6, 0.00887817/step Wall: 67187.6, 0.00887817/step, 3.27259 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48673000 1840.6281 10389.2765 6888.6959 86.1691 -67799.8324 -721.4862 0.0000 0.0000 22032.9281 -27283.6208 311.3584 -49316.5489 -27119.5425 310.2618 93.3246 86.8612 311115.3736 1.9808 2.2701 PRESSURE: 48673500 187.748 -77.2349 -346.226 -77.2349 -470.997 143.618 -346.226 143.618 -182.39 GPRESSURE: 48673500 149.325 -385.768 -243.074 -150.298 -423.091 65.0952 -414.736 -190.548 -155.244 PRESSAVG: 48673500 18.0083 -54.276 84.8771 -54.276 -20.8108 -15.8554 84.8771 -15.8554 -32.2408 GPRESSAVG: 48673500 19.2948 -55.4402 84.9446 -52.0067 -19.5019 -16.5716 81.0677 -16.105 -33.454 TIMING: 48673500 CPU: 67192, 0.00882916/step Wall: 67192, 0.00882916/step, 3.2533 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48673500 1881.2080 10323.4241 6932.8843 89.1753 -67589.1856 -621.2938 0.0000 0.0000 22079.1321 -26904.6556 312.0114 -48983.7878 -26723.2351 310.2467 -155.2128 -143.0035 310769.3413 -11.6811 -11.2204 PRESSURE: 48674000 -4.24911 71.7827 -458.62 71.7827 -102.508 289.194 -458.62 289.194 -855.06 GPRESSURE: 48674000 -33.6156 16.2965 -247.77 -201.072 -177.088 391.249 -552.418 467.997 -775.304 PRESSAVG: 48674000 27.5485 -36.084 40.0742 -36.084 -4.41446 43.9303 40.0742 43.9303 11.9953 GPRESSAVG: 48674000 27.4201 -35.1469 39.3692 -36.4782 -2.62396 43.0472 39.7676 44.6544 9.79066 TIMING: 48674000 CPU: 67196.4, 0.00882488/step Wall: 67196.4, 0.00882488/step, 3.2505 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48674000 1884.0804 10366.0877 6915.6378 69.6850 -67929.7420 -469.8659 0.0000 0.0000 22280.0375 -26884.0795 314.8505 -49164.1170 -26709.9020 311.9439 -320.6057 -328.6693 310780.3284 11.7098 11.5289 LDB: ============= START OF LOAD BALANCING ============== 67199.2 LDB: ============== END OF LOAD BALANCING =============== 67199.2 LDB: =============== DONE WITH MIGRATION ================ 67199.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67199.6 LDB: Largest compute 280 load 0.041872 is 14.0% of average load 0.299024 LDB: Average compute 0.011376 is 3.8% of average load 0.299024 LDB: TIME 67199.6 LOAD: AVG 0.299024 MAX 0.318591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67199.6 LOAD: AVG 0.299024 MAX 0.318591 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67199.6 LOAD: AVG 0.299024 MAX 0.31671 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67199.6 LDB: =============== DONE WITH MIGRATION ================ 67199.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48674500 -48.2481 68.3516 273.341 68.3516 58.293 377.796 273.341 377.796 -36.9664 GPRESSURE: 48674500 25.9284 60.3299 199.991 85.6153 107.805 306.677 345.798 127.672 -62.9996 PRESSAVG: 48674500 8.87185 -18.2761 -11.6433 -18.2761 5.95212 25.473 -11.6433 25.473 -22.0006 GPRESSAVG: 48674500 9.2969 -20.9245 -12.1059 -18.3437 6.58102 25.4334 -9.09391 25.0001 -22.2084 TIMING: 48674500 CPU: 67200.8, 0.00882979/step Wall: 67200.8, 0.00882979/step, 3.25108 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48674500 1871.6551 10331.7872 6825.4323 89.2523 -67825.4332 -595.3505 0.0000 0.0000 22009.8825 -27292.7743 311.0328 -49302.6568 -27117.7165 310.5263 -8.9739 23.5778 310766.2459 -2.3922 -2.1102 WRITING COORDINATES TO DCD FILE AT STEP 48675000 WRITING COORDINATES TO RESTART FILE AT STEP 48675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48675000 155.387 -70.8235 -131.505 -70.8235 508.235 -33.6402 -131.505 -33.6402 206.416 GPRESSURE: 48675000 237.112 47.1168 195.028 -45.2423 260.894 -124.498 -80.8425 -156.182 385.201 PRESSAVG: 48675000 36.7355 -84.4168 -4.67314 -84.4168 -61.7266 14.4419 -4.67314 14.4419 -13.7286 GPRESSAVG: 48675000 37.5164 -83.2111 -3.92454 -83.255 -58.8872 14.3207 -3.02249 15.5895 -14.1139 TIMING: 48675000 CPU: 67205.3, 0.00896624/step Wall: 67205.3, 0.00896624/step, 3.30008 hours remaining, 3763.390625 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: 48675000 1750.6237 10340.5361 6842.9302 77.1910 -67753.0875 -695.9772 0.0000 0.0000 21923.9256 -27513.8581 309.8181 -49437.7837 -27335.1289 309.2400 290.0129 294.4022 311052.7261 -12.9066 -11.8282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48675000 PRESSURE: 48675500 333.617 -249.152 232.113 -249.152 608.179 19.0941 232.113 19.0941 331.356 GPRESSURE: 48675500 629.81 -138.985 351.021 -81.1337 506.858 -34.6959 -92.8581 -253.059 204.626 PRESSAVG: 48675500 9.71372 -36.6101 26.7958 -36.6101 36.9473 -24.1609 26.7958 -24.1609 8.09418 GPRESSAVG: 48675500 7.98007 -35.4338 26.2055 -38.5285 35.7986 -24.2195 26.0253 -26.1538 9.68948 TIMING: 48675500 CPU: 67209.7, 0.00883978/step Wall: 67209.7, 0.00883978/step, 3.2523 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48675500 1886.5577 10198.6363 6871.8567 77.5772 -67827.3553 -541.5949 0.0000 0.0000 21881.9529 -27452.3693 309.2249 -49334.3222 -27286.8643 308.4482 424.3840 447.0982 309987.4440 18.2517 17.8227 LDB: ============= START OF LOAD BALANCING ============== 67213.4 LDB: ============== END OF LOAD BALANCING =============== 67213.4 LDB: =============== DONE WITH MIGRATION ================ 67213.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67213.8 LDB: Largest compute 280 load 0.039371 is 13.1% of average load 0.299886 LDB: Average compute 0.011368 is 3.8% of average load 0.299886 LDB: TIME 67213.8 LOAD: AVG 0.299886 MAX 0.319062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67213.8 LOAD: AVG 0.299886 MAX 0.319062 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67213.8 LOAD: AVG 0.299886 MAX 0.317491 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67213.8 LDB: =============== DONE WITH MIGRATION ================ 67213.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48676000 662.153 119.202 134.574 119.202 -136.325 210.142 134.574 210.142 141.23 GPRESSURE: 48676000 515.325 259.425 107.042 45.0478 -83.3148 255.131 152.933 272.787 297.24 PRESSAVG: 48676000 -22.1595 14.4461 22.6836 14.4461 1.77127 -47.7295 22.6836 -47.7295 14.576 GPRESSAVG: 48676000 -23.8169 14.4717 22.3598 14.8648 2.14872 -47.4927 21.9616 -44.2092 14.4893 TIMING: 48676000 CPU: 67214.1, 0.00885595/step Wall: 67214.1, 0.00885595/step, 3.25702 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48676000 1859.2466 10360.5361 6901.0004 93.8448 -68107.9607 -498.5973 0.0000 0.0000 22000.4852 -27391.4450 310.9000 -49391.9302 -27216.0547 309.9962 222.3523 243.0832 309636.2724 -1.9374 -2.3930 PRESSURE: 48676500 -447.632 152.532 -248.251 152.532 -43.2269 -195.962 -248.251 -195.962 8.69886 GPRESSURE: 48676500 -269.204 188.284 -258.965 135.35 -133.989 -65.421 -209.217 -178.325 -19.9321 PRESSAVG: 48676500 -32.2307 17.7874 28.7803 17.7874 39.0607 -62.2673 28.7803 -62.2673 27.7894 GPRESSAVG: 48676500 -29.3715 18.6613 28.5251 18.9144 38.7802 -62.0943 24.9991 -63.0426 28.4716 TIMING: 48676500 CPU: 67218.6, 0.00887683/step Wall: 67218.6, 0.00887683/step, 3.26347 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48676500 1874.7419 10283.4671 6843.3704 86.0934 -67689.9394 -834.0727 0.0000 0.0000 21951.2438 -27485.0954 310.2041 -49436.3392 -27313.9948 309.5034 -160.7200 -141.0416 309817.6290 11.5398 12.6268 PRESSURE: 48677000 559.812 -162.545 -198.501 -162.545 1031.5 -271.97 -198.501 -271.97 260.383 GPRESSURE: 48677000 464.497 -159.956 -320.993 -62.9611 1010.09 -305.966 -95.2622 -112.368 299.264 PRESSAVG: 48677000 9.49353 -46.2324 -22.8408 -46.2324 50.957 9.24118 -22.8408 9.24118 18.8797 GPRESSAVG: 48677000 9.8055 -46.6341 -24.1573 -47.7337 50.7034 6.77297 -21.344 6.59027 17.683 TIMING: 48677000 CPU: 67223, 0.00883752/step Wall: 67223, 0.00883752/step, 3.24779 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48677000 1840.9285 10396.1554 6857.3746 78.4358 -67915.1784 -583.2866 0.0000 0.0000 21853.8072 -27471.7635 308.8272 -49325.5707 -27301.5586 308.5717 617.2309 591.2825 309651.3451 26.4434 26.0640 LDB: ============= START OF LOAD BALANCING ============== 67227.6 LDB: ============== END OF LOAD BALANCING =============== 67227.6 LDB: =============== DONE WITH MIGRATION ================ 67227.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67227.9 LDB: Largest compute 2481 load 0.037113 is 12.4% of average load 0.299661 LDB: Average compute 0.011343 is 3.8% of average load 0.299661 LDB: TIME 67227.9 LOAD: AVG 0.299661 MAX 0.318736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67228 LOAD: AVG 0.299661 MAX 0.318736 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67228 LOAD: AVG 0.299661 MAX 0.316962 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67228 LDB: =============== DONE WITH MIGRATION ================ 67228 Info: useSync: 1 useProxySync: 0 PRESSURE: 48677500 -236.891 9.86133 326.991 9.86133 214.944 42.9543 326.991 42.9543 92.7107 GPRESSURE: 48677500 -79.6907 -47.8004 309.012 -226.705 165.343 -14.8131 221.406 178.112 55.5554 PRESSAVG: 48677500 -58.7448 2.94301 -8.22312 2.94301 24.8 -61.1335 -8.22312 -61.1335 -29.3308 GPRESSAVG: 48677500 -59.0492 3.91065 -5.63242 2.9109 23.8188 -61.3339 -7.46176 -60.8166 -30.235 TIMING: 48677500 CPU: 67227.4, 0.00887579/step Wall: 67227.4, 0.00887579/step, 3.26062 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48677500 1889.3519 10386.1126 6808.1797 78.4971 -67763.8948 -675.3482 0.0000 0.0000 22035.0701 -27242.0316 311.3887 -49277.1018 -27060.8163 310.9176 23.5879 47.0691 309977.5923 -21.0919 -21.8218 PRESSURE: 48678000 -1138.03 -17.247 258.142 -17.247 -876.568 92.364 258.142 92.364 173.365 GPRESSURE: 48678000 -1084.77 -153.132 92.397 87.6591 -762.081 85.945 160.142 8.42284 66.1852 PRESSAVG: 48678000 4.56671 -25.891 -31.5958 -25.891 -25.6284 -25.6614 -31.5958 -25.6614 -29.1273 GPRESSAVG: 48678000 3.5885 -25.4619 -32.2409 -25.0822 -24.9619 -22.5562 -32.0877 -27.7289 -27.1709 TIMING: 48678000 CPU: 67231.9, 0.0089535/step Wall: 67231.9, 0.0089535/step, 3.28793 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48678000 1908.1937 10279.1861 6809.8966 84.7428 -67682.9335 -893.4788 0.0000 0.0000 21956.2707 -27538.1224 310.2751 -49494.3930 -27365.1343 310.2066 -613.7447 -593.5561 310533.1124 -16.7297 -16.1814 PRESSURE: 48678500 249.839 77.6106 -286.343 77.6106 423.834 -78.8316 -286.343 -78.8316 259.278 GPRESSURE: 48678500 309.373 21.2196 -216.139 115.442 418.833 -130.908 -256.871 184.448 313.224 PRESSAVG: 48678500 -32.2558 85.8342 7.30392 85.8342 20.4632 -43.8061 7.30392 -43.8061 -6.32058 GPRESSAVG: 48678500 -30.8412 86.1503 7.06914 85.7933 19.6601 -45.489 6.67355 -40.0786 -5.81839 TIMING: 48678500 CPU: 67236.4, 0.0088843/step Wall: 67236.4, 0.0088843/step, 3.26128 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48678500 1867.8301 10323.4107 6862.5396 85.3276 -67823.4183 -509.1882 0.0000 0.0000 21807.7093 -27385.7892 308.1758 -49193.4986 -27227.8240 309.5762 310.9837 347.1432 310479.9683 -6.0377 -5.6665 LDB: ============= START OF LOAD BALANCING ============== 67241.8 LDB: ============== END OF LOAD BALANCING =============== 67241.8 LDB: =============== DONE WITH MIGRATION ================ 67241.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67242.2 LDB: Largest compute 73 load 0.038918 is 13.0% of average load 0.299534 LDB: Average compute 0.011350 is 3.8% of average load 0.299534 LDB: TIME 67242.2 LOAD: AVG 0.299534 MAX 0.326459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67242.2 LOAD: AVG 0.299534 MAX 0.326459 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67242.2 LOAD: AVG 0.299534 MAX 0.317157 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67242.2 LDB: =============== DONE WITH MIGRATION ================ 67242.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48679000 -194.801 7.07661 -120.277 7.07661 -39.0702 -68.1798 -120.277 -68.1798 -11.0896 GPRESSURE: 48679000 -154.727 -156.115 -200.479 -13.4948 -41.7712 -438.743 -24.2763 -91.2411 44.8142 PRESSAVG: 48679000 -8.55673 8.49388 -58.5664 8.49388 -46.4507 -63.5001 -58.5664 -63.5001 1.91809 GPRESSAVG: 48679000 -6.92456 9.26594 -58.574 7.42326 -46.4935 -63.891 -56.9545 -62.7076 2.63529 TIMING: 48679000 CPU: 67240.8, 0.00888679/step Wall: 67240.8, 0.00888679/step, 3.26096 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48679000 1882.6167 10173.5335 6845.8797 81.8540 -67626.5578 -732.8229 0.0000 0.0000 22017.3194 -27358.1774 311.1379 -49375.4968 -27183.7356 309.9434 -81.6537 -50.5615 310370.9585 -17.6965 -16.9276 PRESSURE: 48679500 321.561 -220.881 283.307 -220.881 -116.614 484.57 283.307 484.57 218.552 GPRESSURE: 48679500 244.028 -197.916 397.773 -173.886 -187.061 316.881 240.093 468.244 408.243 PRESSAVG: 48679500 16.2304 -10.881 -29.4367 -10.881 20.1157 53.743 -29.4367 53.743 3.02552 GPRESSAVG: 48679500 19.1441 -10.0493 -27.6964 -10.4232 20.0261 53.8465 -29.5815 52.4911 2.8831 TIMING: 48679500 CPU: 67245.2, 0.00876134/step Wall: 67245.2, 0.00876133/step, 3.21371 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48679500 1827.8186 10263.6241 6906.5612 78.4609 -67795.5589 -541.1105 0.0000 0.0000 21818.6830 -27441.5216 308.3308 -49260.2047 -27273.6444 308.5969 141.1663 155.0699 311404.1299 13.1238 14.0178 WRITING COORDINATES TO DCD FILE AT STEP 48680000 WRITING COORDINATES TO RESTART FILE AT STEP 48680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48680000 285.371 -174.823 -118.978 -174.823 76.6526 77.1663 -118.978 77.1663 202.375 GPRESSURE: 48680000 249.349 -212.158 -110.658 -182.965 248.678 42.6 -95.8188 93.5951 135.652 PRESSAVG: 48680000 47.1487 44.6195 35.3513 44.6195 -6.45737 69.7617 35.3513 69.7617 11.3286 GPRESSAVG: 48680000 46.6519 44.0289 34.7845 45.1058 -4.23683 69.6028 35.6102 70.1479 11.5614 TIMING: 48680000 CPU: 67249.7, 0.00896479/step Wall: 67249.7, 0.00896479/step, 3.28709 hours remaining, 3763.390625 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: 48680000 1887.6091 10325.8388 6872.2877 87.7856 -68022.1097 -428.7516 0.0000 0.0000 22013.3177 -27264.0224 311.0813 -49277.3401 -27089.7526 309.8909 188.1331 211.2266 310928.8959 17.3400 17.9921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48680000 PRESSURE: 48680500 -699.369 163.193 56.1286 163.193 415.1 83.6501 56.1286 83.6501 337.823 GPRESSURE: 48680500 -590.241 319.521 57.3531 152.106 333.205 225.863 97.7562 -140.774 366.098 PRESSAVG: 48680500 -25.3536 12.7782 -31.0701 12.7782 66.8602 10.6164 -31.0701 10.6164 30.14 GPRESSAVG: 48680500 -23.1474 13.4965 -30.5994 11.9029 67.1799 11.1651 -27.4517 8.38736 30.2664 TIMING: 48680500 CPU: 67254.1, 0.00888626/step Wall: 67254.1, 0.00888626/step, 3.25706 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48680500 1848.2016 10449.5684 6848.6289 77.1472 -67393.8894 -710.9832 0.0000 0.0000 21827.8286 -27053.4978 308.4601 -48881.3264 -26892.9917 309.6047 17.8513 36.3541 311261.0260 23.8822 24.7663 LDB: ============= START OF LOAD BALANCING ============== 67256 LDB: ============== END OF LOAD BALANCING =============== 67256 LDB: =============== DONE WITH MIGRATION ================ 67256 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67256.4 LDB: Largest compute 280 load 0.038544 is 12.9% of average load 0.299094 LDB: Average compute 0.011338 is 3.8% of average load 0.299094 LDB: TIME 67256.4 LOAD: AVG 0.299094 MAX 0.321087 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67256.4 LOAD: AVG 0.299094 MAX 0.321087 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67256.4 LOAD: AVG 0.299094 MAX 0.316624 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67256.4 LDB: =============== DONE WITH MIGRATION ================ 67256.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48681000 -16.5537 21.4541 -88.6924 21.4541 480.329 269.884 -88.6924 269.884 113.937 GPRESSURE: 48681000 -5.44054 -81.6079 95.031 97.917 532.8 225.956 -133.428 315.875 137.598 PRESSAVG: 48681000 -43.9783 36.9752 28.5065 36.9752 20.1774 13.7164 28.5065 13.7164 -13.3918 GPRESSAVG: 48681000 -45.097 34.2225 27.0071 36.9453 20.1243 12.7452 27.5173 14.3589 -12.8178 TIMING: 48681000 CPU: 67258.6, 0.00891059/step Wall: 67258.6, 0.00891059/step, 3.26474 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48681000 1870.7004 10276.1129 6925.4423 96.7539 -67785.2937 -376.9462 0.0000 0.0000 21846.8102 -27146.4203 308.7283 -48993.2304 -26981.2557 310.9046 192.5706 221.6525 310022.6383 -12.3975 -12.5968 PRESSURE: 48681500 -250.772 -371.704 216 -371.704 -289.635 217.074 216 217.074 -611.863 GPRESSURE: 48681500 -187.603 -82.0158 312.41 -192.171 -185.49 18.5317 153.241 281.951 -677.213 PRESSAVG: 48681500 -1.05294 30.3113 -25.0208 30.3113 37.8412 -25.8259 -25.0208 -25.8259 52.5185 GPRESSAVG: 48681500 0.312258 30.0585 -25.5006 32.5774 40.1554 -24.3562 -23.9299 -26.3891 52.7224 TIMING: 48681500 CPU: 67263, 0.00884877/step Wall: 67263, 0.00884876/step, 3.24086 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48681500 1836.7942 10117.6489 6897.3126 71.9816 -67535.8776 -762.7367 0.0000 0.0000 22002.2361 -27372.6410 310.9247 -49374.8771 -27189.6992 309.7829 -384.0899 -350.1023 311115.1359 29.7689 31.0633 PRESSURE: 48682000 -575.156 -12.7243 43.5144 -12.7243 188.308 61.7962 43.5144 61.7962 325.667 GPRESSURE: 48682000 -436.14 5.60069 -27.7138 143.341 158.378 150.566 3.96873 222.376 285.536 PRESSAVG: 48682000 -44.9513 7.34141 7.81828 7.34141 48.2659 -14.2138 7.81828 -14.2138 6.93813 GPRESSAVG: 48682000 -45.6383 7.49999 7.90624 6.32787 48.3735 -13.0462 6.27306 -12.8714 8.41377 TIMING: 48682000 CPU: 67267.4, 0.00890119/step Wall: 67267.4, 0.00890119/step, 3.25882 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48682000 1854.1776 10179.5204 6875.9900 85.7226 -67969.1145 -421.4078 0.0000 0.0000 21878.4948 -27516.6169 309.1761 -49395.1118 -27334.2694 309.0319 -20.3936 2.5910 311825.3513 3.4176 3.7163 LDB: ============= START OF LOAD BALANCING ============== 67270.3 LDB: ============== END OF LOAD BALANCING =============== 67270.3 LDB: =============== DONE WITH MIGRATION ================ 67270.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67270.6 LDB: Largest compute 280 load 0.041469 is 13.8% of average load 0.300044 LDB: Average compute 0.011337 is 3.8% of average load 0.300044 LDB: TIME 67270.6 LOAD: AVG 0.300044 MAX 0.326212 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67270.6 LOAD: AVG 0.300044 MAX 0.326212 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67270.6 LOAD: AVG 0.300044 MAX 0.31751 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67270.6 LDB: =============== DONE WITH MIGRATION ================ 67270.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48682500 61.6747 515.64 -205.257 515.64 225.539 158.362 -205.257 158.362 261.758 GPRESSURE: 48682500 140.181 311.749 -281.529 350.692 198.812 241.544 -45.0801 25.6147 254.593 PRESSAVG: 48682500 -64.8598 -14.535 21.328 -14.535 53.171 2.61123 21.328 2.61123 2.42017 GPRESSAVG: 48682500 -63.3764 -14.5554 21.8783 -12.9624 53.1981 1.58868 21.9315 4.41149 2.45907 TIMING: 48682500 CPU: 67271.9, 0.00886411/step Wall: 67271.9, 0.00886411/step, 3.24402 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48682500 1858.6700 10350.6864 6854.7974 79.5993 -67523.0974 -738.2421 0.0000 0.0000 22109.5795 -27008.0068 312.4416 -49117.5863 -26820.2214 310.2728 182.9905 197.8619 310646.5149 -3.0895 -2.5731 PRESSURE: 48683000 -649.11 -341.473 -178.818 -341.473 -2.31857 108.228 -178.818 108.228 -198.171 GPRESSURE: 48683000 -526.165 -587.071 -267.581 -342.274 -64.2486 231.499 47.1139 -173.887 -261.014 PRESSAVG: 48683000 -64.7517 41.201 -34.5201 41.201 50.6467 40.7377 -34.5201 40.7377 -10.1662 GPRESSAVG: 48683000 -64.7097 40.8158 -35.0301 39.1907 48.3241 41.6461 -33.3852 40.0676 -10.8751 TIMING: 48683000 CPU: 67276.3, 0.00886257/step Wall: 67276.3, 0.00886257/step, 3.24222 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48683000 1909.3799 10317.9697 6831.9953 80.5813 -67813.1661 -493.4079 0.0000 0.0000 21847.4882 -27319.1597 308.7379 -49166.6479 -27151.0433 310.9763 -283.1999 -283.8093 311789.2263 -8.0904 -9.0869 PRESSURE: 48683500 -307.974 414.665 -79.6982 414.665 225.32 -225.8 -79.6982 -225.8 1128.65 GPRESSURE: 48683500 -261.665 82.4971 -27.4199 447.827 168.374 -248.118 -112.029 -241.572 1126.64 PRESSAVG: 48683500 -66.2808 18.4239 -12.1971 18.4239 29.8869 -7.37958 -12.1971 -7.37958 16.9344 GPRESSAVG: 48683500 -65.7368 19.1122 -12.7406 16.455 30.3625 -8.80148 -13.9926 -6.76926 16.3285 TIMING: 48683500 CPU: 67280.7, 0.00885517/step Wall: 67280.7, 0.00885517/step, 3.23829 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48683500 1847.0881 10261.6527 6831.3970 73.8515 -67807.5769 -479.7382 0.0000 0.0000 22003.1048 -27270.2209 310.9370 -49273.3258 -27101.5377 309.3645 348.6643 344.4498 310148.5764 -6.4865 -6.3486 LDB: ============= START OF LOAD BALANCING ============== 67284.4 LDB: ============== END OF LOAD BALANCING =============== 67284.4 LDB: =============== DONE WITH MIGRATION ================ 67284.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67284.8 LDB: Largest compute 280 load 0.041503 is 13.8% of average load 0.300334 LDB: Average compute 0.011353 is 3.8% of average load 0.300334 LDB: TIME 67284.8 LOAD: AVG 0.300334 MAX 0.323199 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67284.8 LOAD: AVG 0.300334 MAX 0.323199 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67284.8 LOAD: AVG 0.300334 MAX 0.317923 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67284.8 LDB: =============== DONE WITH MIGRATION ================ 67284.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48684000 426.26 256.453 447.46 256.453 279.084 369.882 447.46 369.882 -568.968 GPRESSURE: 48684000 329.328 154.678 368.401 88.2663 316.529 150.329 425.85 346.905 -493.46 PRESSAVG: 48684000 -80.459 40.4825 14.5318 40.4825 68.0349 66.3828 14.5318 66.3828 -6.53966 GPRESSAVG: 48684000 -80.5756 39.4777 12.9334 38.1426 67.8001 67.0126 14.6389 68.4657 -5.49721 TIMING: 48684000 CPU: 67285.2, 0.00889211/step Wall: 67285.2, 0.00889211/step, 3.25056 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48684000 1919.0898 10394.5066 6867.6095 76.4123 -67461.0781 -637.6900 0.0000 0.0000 21908.3814 -26932.7684 309.5984 -48841.1499 -26773.3103 311.1749 45.4588 50.7991 310709.6029 -6.3213 -6.0909 PRESSURE: 48684500 548.839 54.1574 126.544 54.1574 530.889 16.9534 126.544 16.9534 329.942 GPRESSURE: 48684500 618.784 86.5689 43.8791 -85.3556 572.428 -2.90924 -26.46 42.6679 274.51 PRESSAVG: 48684500 -23.3425 56.1247 -20.4877 56.1247 49.5947 -34.3723 -20.4877 -34.3723 -16.9469 GPRESSAVG: 48684500 -22.5319 54.0365 -22.3028 56.6587 50.0997 -35.2383 -19.8634 -35.6286 -18.0795 TIMING: 48684500 CPU: 67289.6, 0.00884022/step Wall: 67289.6, 0.00884021/step, 3.23036 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48684500 1869.0451 10394.8250 6875.7360 79.1860 -67897.8380 -369.1968 0.0000 0.0000 21778.4765 -27269.7660 307.7626 -49048.2426 -27109.8790 310.0510 469.8900 488.5739 311844.4289 3.1018 3.1628 WRITING COORDINATES TO DCD FILE AT STEP 48685000 WRITING COORDINATES TO RESTART FILE AT STEP 48685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48685000 -684.476 340.841 -196.633 340.841 -144.717 -105.144 -196.633 -105.144 170.391 GPRESSURE: 48685000 -601.073 319.599 -107.965 319.116 -76.6295 -171.671 -144.387 -83.2548 6.83131 PRESSAVG: 48685000 -65.8577 48.8481 74.5008 48.8481 80.9409 42.7471 74.5008 42.7471 10.5744 GPRESSAVG: 48685000 -68.9099 51.6335 76.3829 48.3889 80.5102 44.1591 74.7732 40.7743 11.6704 TIMING: 48685000 CPU: 67294.1, 0.00895397/step Wall: 67294.1, 0.00895397/step, 3.27069 hours remaining, 3763.390625 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: 48685000 1845.2843 10340.4611 6864.4115 74.7922 -67719.9019 -684.1812 0.0000 0.0000 21977.9265 -27301.2075 310.5812 -49279.1340 -27127.6680 309.6573 -219.6006 -223.6238 311122.3855 8.5525 7.7569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48685000 LDB: ============= START OF LOAD BALANCING ============== 67298.7 LDB: ============== END OF LOAD BALANCING =============== 67298.7 LDB: =============== DONE WITH MIGRATION ================ 67298.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67299.1 LDB: Largest compute 280 load 0.040518 is 13.5% of average load 0.300031 LDB: Average compute 0.011361 is 3.8% of average load 0.300031 LDB: TIME 67299.1 LOAD: AVG 0.300031 MAX 0.322581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67299.1 LOAD: AVG 0.300031 MAX 0.322581 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67299.1 LOAD: AVG 0.300031 MAX 0.317877 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67299.1 LDB: =============== DONE WITH MIGRATION ================ 67299.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48685500 -850.695 -11.7942 489.81 -11.7942 -376.27 -241.022 489.81 -241.022 -113.938 GPRESSURE: 48685500 -690.092 16.0074 442.33 144.537 -375.845 -322.269 365.486 -180.237 -179.362 PRESSAVG: 48685500 -74.742 61.7027 47.4167 61.7027 57.8634 3.39864 47.4167 3.39864 27.8622 GPRESSAVG: 48685500 -74.3193 59.1922 48.2099 62.6053 57.3773 3.04034 48.279 4.34639 28.5687 TIMING: 48685500 CPU: 67298.5, 0.00896708/step Wall: 67298.5, 0.00896708/step, 3.27423 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48685500 1851.0192 10374.2788 6860.6200 84.3718 -67667.4077 -785.8472 0.0000 0.0000 22103.5785 -27179.3866 312.3568 -49282.9651 -27007.4370 309.8080 -446.9677 -415.0999 311304.6591 3.6612 3.8756 PRESSURE: 48686000 85.5763 -174.788 -73.5332 -174.788 354.307 -423.835 -73.5332 -423.835 432.881 GPRESSURE: 48686000 359.794 40.1016 -22.2632 -138.507 289.814 -272.458 -163.531 -343.979 283.003 PRESSAVG: 48686000 -120.212 30.0135 109.126 30.0135 116.878 -40.4674 109.126 -40.4674 -11.2398 GPRESSAVG: 48686000 -120.438 28.7588 108.781 29.3799 116.864 -40.6117 110.639 -43.0022 -11.8936 TIMING: 48686000 CPU: 67303, 0.00882759/step Wall: 67303, 0.00882759/step, 3.22207 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48686000 1834.9236 10322.4565 6887.2258 87.5654 -67779.5641 -613.7781 0.0000 0.0000 21906.5529 -27354.6179 309.5726 -49261.1708 -27177.1531 309.7411 290.9214 310.8706 309242.4492 -4.8579 -5.1559 PRESSURE: 48686500 -575.233 -188.316 262.497 -188.316 152.925 179.813 262.497 179.813 -574.589 GPRESSURE: 48686500 -456.419 -155.851 136.476 -136.815 30.6406 255.66 212.839 22.3617 -523.636 PRESSAVG: 48686500 -85.3294 -10.5349 51.4272 -10.5349 52.9119 0.926476 51.4272 0.926476 -17.1773 GPRESSAVG: 48686500 -84.4186 -10.8878 52.533 -9.36464 51.8537 1.31196 50.8809 1.34769 -19.307 TIMING: 48686500 CPU: 67307.4, 0.00896964/step Wall: 67307.4, 0.00896964/step, 3.27267 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48686500 1891.0108 10427.6844 6812.0104 76.5112 -67812.1233 -625.5650 0.0000 0.0000 22038.0653 -27192.4062 311.4310 -49230.4715 -27015.3566 309.5624 -332.2988 -316.4715 311278.4274 -16.5316 -17.2906 LDB: ============= START OF LOAD BALANCING ============== 67312.9 LDB: ============== END OF LOAD BALANCING =============== 67312.9 LDB: =============== DONE WITH MIGRATION ================ 67312.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67313.3 LDB: Largest compute 280 load 0.038061 is 12.7% of average load 0.299729 LDB: Average compute 0.011356 is 3.8% of average load 0.299729 LDB: TIME 67313.3 LOAD: AVG 0.299729 MAX 0.320362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67313.3 LOAD: AVG 0.299729 MAX 0.320362 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67313.3 LOAD: AVG 0.299729 MAX 0.317702 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67313.3 LDB: =============== DONE WITH MIGRATION ================ 67313.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48687000 -707.592 230.577 -141.221 230.577 -69.2786 139.491 -141.221 139.491 -394.844 GPRESSURE: 48687000 -493.356 113.996 -281.437 24.828 -143.384 115.189 -105.835 36.7945 -488.715 PRESSAVG: 48687000 -83.8167 -94.6935 -16.1168 -94.6935 82.4822 -4.06767 -16.1168 -4.06767 -4.18138 GPRESSAVG: 48687000 -84.7064 -92.4275 -16.8004 -96.922 83.804 -3.78844 -16.4141 -5.30699 -4.00967 TIMING: 48687000 CPU: 67311.9, 0.00890053/step Wall: 67311.9, 0.00890053/step, 3.24622 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48687000 1887.1568 10401.8285 6844.5214 75.6281 -67591.7774 -757.9618 0.0000 0.0000 21895.3512 -27245.2533 309.4143 -49140.6046 -27079.4791 309.5995 -390.5714 -375.1521 310634.8050 -1.8386 -1.6374 PRESSURE: 48687500 197.237 -86.0707 193.133 -86.0707 -165.262 -111.171 193.133 -111.171 -266.088 GPRESSURE: 48687500 196.284 -112.058 352.458 -135.935 -205.484 -183.721 161.526 -6.634 -159.54 PRESSAVG: 48687500 -47.0753 -4.81972 11.4347 -4.81972 88.9472 -1.96214 11.4347 -1.96214 30.6254 GPRESSAVG: 48687500 -45.5181 -3.69915 12.9819 -4.39276 88.5294 -2.39925 13.7663 -1.74402 31.8525 TIMING: 48687500 CPU: 67316.3, 0.00886511/step Wall: 67316.3, 0.00886511/step, 3.23207 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48687500 1852.6263 10381.8149 6877.7723 81.1840 -67859.1447 -511.0260 0.0000 0.0000 21852.4427 -27324.3306 308.8079 -49176.7733 -27146.4014 309.8617 -78.0375 -56.2467 310907.2611 24.1658 24.9546 PRESSURE: 48688000 -150.949 87.6518 -275.414 87.6518 -104.016 -56.358 -275.414 -56.358 -434.424 GPRESSURE: 48688000 -201.01 110.163 -235.383 97.7919 -69.6983 -141.703 -373.943 -97.131 -430.178 PRESSAVG: 48688000 13.8531 -20.8816 27.5249 -20.8816 -4.21543 -33.4946 27.5249 -33.4946 -5.15217 GPRESSAVG: 48688000 14.841 -21.6498 29.54 -20.7567 -3.04343 -34.8336 27.117 -34.9026 -5.00859 TIMING: 48688000 CPU: 67320.8, 0.00885186/step Wall: 67320.8, 0.00885187/step, 3.22601 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48688000 1903.8246 10280.9567 6840.3063 93.6484 -67777.6130 -611.1813 0.0000 0.0000 21789.6978 -27480.3605 307.9212 -49270.0583 -27318.2497 309.2493 -229.7963 -233.6287 311569.2573 1.4952 2.2630 PRESSURE: 48688500 37.2753 124.176 353.853 124.176 455.439 478.031 353.853 478.031 -128.337 GPRESSURE: 48688500 91.345 259.241 205.074 126.091 472.267 616.636 216.962 263.348 -118.715 PRESSAVG: 48688500 -9.96161 -20.481 37.1621 -20.481 77.9326 48.4686 37.1621 48.4686 19.2045 GPRESSAVG: 48688500 -8.96227 -20.5491 37.8389 -20.5445 75.8992 49.2327 35.4128 47.2978 17.2872 TIMING: 48688500 CPU: 67325.2, 0.00885497/step Wall: 67325.2, 0.00885497/step, 3.22591 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48688500 1868.2074 10382.9330 6878.0001 81.1519 -67818.0640 -472.0267 0.0000 0.0000 21770.0534 -27309.7449 307.6436 -49079.7984 -27143.1774 308.2634 121.4591 148.2990 311153.5933 29.0585 28.0747 LDB: ============= START OF LOAD BALANCING ============== 67327.1 LDB: ============== END OF LOAD BALANCING =============== 67327.1 LDB: =============== DONE WITH MIGRATION ================ 67327.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67327.5 LDB: Largest compute 280 load 0.040915 is 13.7% of average load 0.298101 LDB: Average compute 0.011309 is 3.8% of average load 0.298101 LDB: TIME 67327.5 LOAD: AVG 0.298101 MAX 0.316883 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67327.5 LOAD: AVG 0.298101 MAX 0.316883 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67327.5 LOAD: AVG 0.298101 MAX 0.315357 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67327.5 LDB: =============== DONE WITH MIGRATION ================ 67327.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48689000 -1306.55 -264.026 208.389 -264.026 24.1487 -544.971 208.389 -544.971 -553.633 GPRESSURE: 48689000 -1095.67 -242.427 291.492 -209.286 -48.3242 -597.736 246.609 -243.33 -593.894 PRESSAVG: 48689000 -70.2718 -59.076 7.4725 -59.076 90.3048 21.4162 7.4725 21.4162 -27.6819 GPRESSAVG: 48689000 -71.7557 -58.5523 9.16026 -58.7575 91.3504 21.0712 7.76099 20.9569 -27.671 TIMING: 48689000 CPU: 67329.6, 0.00889297/step Wall: 67329.6, 0.00889297/step, 3.23852 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48689000 1909.1927 10326.4098 6923.7958 77.1794 -67531.6369 -938.5150 0.0000 0.0000 21947.0532 -27286.5210 310.1449 -49233.5742 -27118.3857 309.1516 -612.0100 -579.2952 311082.4744 -2.5496 -2.6921 PRESSURE: 48689500 182.833 -124.31 -79.2718 -124.31 -197.413 148.635 -79.2718 148.635 -199.928 GPRESSURE: 48689500 169 -13.4116 -205.826 76.0198 -268.569 281.782 -141.07 141.374 -131.343 PRESSAVG: 48689500 -47.8486 -27.5074 30.8032 -27.5074 8.36354 46.7605 30.8032 46.7605 15.3298 GPRESSAVG: 48689500 -50.4254 -25.2775 31.0718 -27.6433 8.98598 47.8728 30.3746 47.9899 15.3437 TIMING: 48689500 CPU: 67334, 0.00882739/step Wall: 67334, 0.00882739/step, 3.21341 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48689500 1926.3842 10379.0602 6829.7866 79.9067 -67809.6638 -527.5430 0.0000 0.0000 21813.4424 -27308.6267 308.2568 -49122.0691 -27139.4106 309.8278 -71.5030 -76.9706 311190.6804 -8.0517 -8.6986 WRITING COORDINATES TO DCD FILE AT STEP 48690000 WRITING COORDINATES TO RESTART FILE AT STEP 48690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48690000 -465.67 202.424 -108.113 202.424 302.878 197.496 -108.113 197.496 -309.272 GPRESSURE: 48690000 -380.115 153.336 -8.21264 80.7805 345.616 134.486 -150.351 221.869 -420.571 PRESSAVG: 48690000 24.5115 -17.2788 -0.894141 -17.2788 -21.778 53.4958 -0.894141 53.4958 -1.67081 GPRESSAVG: 48690000 27.5436 -16.4257 -0.349714 -16.7101 -22.4631 54.0765 -1.33362 53.8847 -3.70996 TIMING: 48690000 CPU: 67338.5, 0.00886852/step Wall: 67338.5, 0.00886852/step, 3.22715 hours remaining, 3763.390625 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: 48690000 1827.6330 10374.5376 6855.3363 86.5572 -67812.9645 -658.3416 0.0000 0.0000 22160.7031 -27166.5388 313.1641 -49327.2419 -26987.5868 310.0348 -157.3546 -151.6899 309581.4540 0.3542 0.4568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48690000 WRITING VELOCITIES TO RESTART FILE AT STEP 48690000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 67341.3 LDB: ============== END OF LOAD BALANCING =============== 67341.3 LDB: =============== DONE WITH MIGRATION ================ 67341.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67341.7 LDB: Largest compute 280 load 0.040831 is 13.6% of average load 0.300034 LDB: Average compute 0.011374 is 3.8% of average load 0.300034 LDB: TIME 67341.7 LOAD: AVG 0.300034 MAX 0.326359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67341.7 LOAD: AVG 0.300034 MAX 0.326359 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67341.7 LOAD: AVG 0.300034 MAX 0.317967 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67341.7 LDB: =============== DONE WITH MIGRATION ================ 67341.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48690500 -471.474 -177.856 221.956 -177.856 -26.1942 -70.6302 221.956 -70.6302 326.111 GPRESSURE: 48690500 -521.308 -46.6892 225.422 -191.181 -12.9163 -202.641 141.217 99.9259 386.066 PRESSAVG: 48690500 26.2361 9.0186 26.1856 9.0186 -47.7661 2.8 26.1856 2.8 -15.2698 GPRESSAVG: 48690500 27.8872 7.5403 27.7477 9.35186 -47.3984 2.5642 25.8069 1.78588 -16.3406 TIMING: 48690500 CPU: 67342.9, 0.00893047/step Wall: 67342.9, 0.00893047/step, 3.24846 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48690500 1892.4163 10352.0942 6848.7441 99.3005 -67756.1458 -598.0650 0.0000 0.0000 21827.1787 -27334.4769 308.4509 -49161.6556 -27168.7581 310.5716 -57.1858 -49.3861 310107.6484 -12.2666 -11.9506 PRESSURE: 48691000 -415.421 217.432 309.367 217.432 -307.505 -71.9844 309.367 -71.9844 -492.456 GPRESSURE: 48691000 -358.493 222.414 513.06 137.503 -213.967 0.367765 266.194 -150.302 -564.312 PRESSAVG: 48691000 55.1055 0.371197 49.1745 0.371197 -83.8579 25.816 49.1745 25.816 1.95445 GPRESSAVG: 48691000 54.6189 -1.42165 50.1888 0.285335 -81.2768 24.6768 50.0455 26.9859 2.33228 TIMING: 48691000 CPU: 67347.4, 0.0088623/step Wall: 67347.4, 0.00886229/step, 3.22243 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48691000 1920.3914 10355.3640 6859.7625 79.9098 -67963.4307 -443.6945 0.0000 0.0000 22073.6895 -27118.0081 311.9345 -49191.6976 -26946.8401 310.8419 -405.1273 -378.9239 312433.1404 -8.9326 -8.1085 PRESSURE: 48691500 -352.501 -69.3534 -64.219 -69.3534 -126.943 149.878 -64.219 149.878 -861.479 GPRESSURE: 48691500 -192.646 200.339 -161.685 -58.3663 -156.875 116.311 -153.957 64.9662 -898.413 PRESSAVG: 48691500 64.4651 -31.6256 35.9684 -31.6256 -0.2573 -24.6838 35.9684 -24.6838 2.89901 GPRESSAVG: 48691500 66.7703 -29.2803 34.1231 -31.5163 -1.96427 -26.0811 34.5327 -27.0416 4.53404 TIMING: 48691500 CPU: 67351.8, 0.00877623/step Wall: 67351.8, 0.00877624/step, 3.18992 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48691500 1949.6924 10288.7642 6861.3091 93.2165 -67672.7927 -742.5971 0.0000 0.0000 21821.8157 -27400.5919 308.3751 -49222.4076 -27233.5382 310.9530 -446.9743 -415.9781 311112.7185 22.3689 23.1133 LDB: ============= START OF LOAD BALANCING ============== 67355.5 LDB: ============== END OF LOAD BALANCING =============== 67355.5 LDB: =============== DONE WITH MIGRATION ================ 67355.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67355.8 LDB: Largest compute 280 load 0.037740 is 12.6% of average load 0.299879 LDB: Average compute 0.011344 is 3.8% of average load 0.299879 LDB: TIME 67355.8 LOAD: AVG 0.299879 MAX 0.320705 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67355.8 LOAD: AVG 0.299879 MAX 0.320705 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67355.8 LOAD: AVG 0.299879 MAX 0.31746 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67355.8 LDB: =============== DONE WITH MIGRATION ================ 67355.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48692000 467.302 50.6834 -251.831 50.6834 600.496 -289.256 -251.831 -289.256 191.698 GPRESSURE: 48692000 564.912 -62.6893 -398.859 -92.3608 552.831 -99.14 -183.448 -472.87 219.715 PRESSAVG: 48692000 34.076 -31.0305 -17.7004 -31.0305 -26.3093 -21.0291 -17.7004 -21.0291 -10.1104 GPRESSAVG: 48692000 34.5911 -32.033 -18.1275 -30.998 -25.0019 -22.5964 -16.4952 -18.3582 -10.7017 TIMING: 48692000 CPU: 67356.2, 0.00884115/step Wall: 67356.2, 0.00884115/step, 3.21228 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48692000 1809.5408 10330.5073 6886.3469 91.5527 -67731.2634 -645.3679 0.0000 0.0000 21936.0427 -27322.6409 309.9893 -49258.6836 -27148.3649 310.1361 419.8319 445.8195 310290.9117 -0.7813 -0.3708 PRESSURE: 48692500 -651.317 183.621 -304.909 183.621 157.31 -171.655 -304.909 -171.655 120.494 GPRESSURE: 48692500 -457.893 159.942 -270.51 300.416 120.494 -236.615 -297.854 -236.89 -3.86754 PRESSAVG: 48692500 -21.2784 -55.5956 -10.5377 -55.5956 21.4484 -11.2929 -10.5377 -11.2929 -10.7106 GPRESSAVG: 48692500 -19.2646 -57.6069 -10.1594 -53.9553 20.6096 -10.2442 -10.3342 -12.0895 -10.7684 TIMING: 48692500 CPU: 67360.6, 0.00883989/step Wall: 67360.6, 0.00883989/step, 3.2106 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48692500 1931.6224 10412.2061 6788.3184 91.0587 -67910.4736 -540.0639 0.0000 0.0000 21800.2198 -27427.1120 308.0699 -49227.3318 -27251.8193 310.0638 -124.5043 -113.7555 311535.5949 -3.5135 -3.1412 PRESSURE: 48693000 413.08 -177.645 224.815 -177.645 -271.503 -119.981 224.815 -119.981 345.66 GPRESSURE: 48693000 389.735 45.856 232.757 -392.082 -326.578 -4.48783 24.8871 -19.4131 415.398 PRESSAVG: 48693000 6.81559 -24.5609 -36.1531 -24.5609 3.77563 -4.05654 -36.1531 -4.05654 33.896 GPRESSAVG: 48693000 7.11029 -25.6488 -37.2314 -23.3481 3.40739 -1.99814 -37.2226 -1.37099 33.6997 TIMING: 48693000 CPU: 67365, 0.008871/step Wall: 67365, 0.008871/step, 3.22067 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48693000 1877.4875 10489.1017 6857.6081 89.1605 -67669.5925 -743.9356 0.0000 0.0000 21597.0694 -27503.1008 305.1991 -49100.1702 -27340.2498 309.7816 162.4121 159.5183 310264.3412 14.8291 14.7391 LDB: ============= START OF LOAD BALANCING ============== 67369.6 LDB: ============== END OF LOAD BALANCING =============== 67369.6 LDB: =============== DONE WITH MIGRATION ================ 67369.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67370 LDB: Largest compute 280 load 0.043277 is 14.4% of average load 0.299565 LDB: Average compute 0.011341 is 3.8% of average load 0.299565 LDB: TIME 67370 LOAD: AVG 0.299565 MAX 0.321197 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67370 LOAD: AVG 0.299565 MAX 0.321197 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67370 LOAD: AVG 0.299565 MAX 0.317468 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67370 LDB: =============== DONE WITH MIGRATION ================ 67370 Info: useSync: 1 useProxySync: 0 PRESSURE: 48693500 106.798 204.701 -175.025 204.701 289.32 -309.72 -175.025 -309.72 890.924 GPRESSURE: 48693500 236.303 143.618 0.835075 262.265 342.168 -212.474 -262.019 -347.642 803.819 PRESSAVG: 48693500 12.3233 -15.0068 -1.57556 -15.0068 -45.9419 -3.4584 -1.57556 -3.4584 -1.9322 GPRESSAVG: 48693500 13.4266 -14.8308 -0.365785 -12.7351 -45.3772 -3.76111 1.6241 -2.40997 -4.20203 TIMING: 48693500 CPU: 67369.5, 0.00886255/step Wall: 67369.5, 0.00886255/step, 3.21637 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48693500 1832.8109 10290.0744 6814.8594 71.6985 -68095.9350 -454.5227 0.0000 0.0000 21879.6409 -27661.3736 309.1923 -49541.0145 -27481.3306 308.5157 429.0137 460.7634 310624.6657 -11.8503 -12.0509 PRESSURE: 48694000 -193.66 408.411 -88.9246 408.411 -228.074 -366.325 -88.9246 -366.325 27.9555 GPRESSURE: 48694000 -229.87 305.871 -258.404 363.626 -162.001 -384.521 -288.639 -178.49 39.7824 PRESSAVG: 48694000 21.4025 -51.9392 -21.4967 -51.9392 -14.978 -34.3492 -21.4967 -34.3492 -9.98629 GPRESSAVG: 48694000 21.7979 -51.9668 -21.7694 -50.1618 -15.322 -32.3573 -22.3243 -33.5061 -11.2566 TIMING: 48694000 CPU: 67373.9, 0.00880614/step Wall: 67373.9, 0.00880614/step, 3.19467 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48694000 1871.5966 10430.8367 6856.2085 104.5897 -67600.1309 -670.6464 0.0000 0.0000 21865.0409 -27142.5049 308.9859 -49007.5458 -26975.5109 309.5104 -131.2595 -117.3630 311237.3605 -1.1873 -1.5936 PRESSURE: 48694500 -40.9717 0.417908 22.4573 0.417908 -292.762 191.967 22.4573 191.967 -467.649 GPRESSURE: 48694500 -6.70194 -109.07 -146.493 -143.465 -231.802 36.9737 144.715 82.1255 -558.889 PRESSAVG: 48694500 -20.7471 -9.49523 -42.3655 -9.49523 27.4786 38.5419 -42.3655 38.5419 -17.2546 GPRESSAVG: 48694500 -20.0375 -10.8011 -41.3102 -11.8305 28.6141 39.6122 -42.8398 37.8871 -16.7068 TIMING: 48694500 CPU: 67378.3, 0.0088417/step Wall: 67378.3, 0.0088417/step, 3.20635 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48694500 1916.8291 10339.7245 6837.9938 84.4460 -67682.9739 -792.4967 0.0000 0.0000 22010.0864 -27286.3909 311.0356 -49296.4773 -27107.4863 310.4717 -267.1275 -265.7979 312895.0385 -3.5077 -2.7101 LDB: ============= START OF LOAD BALANCING ============== 67383.7 LDB: ============== END OF LOAD BALANCING =============== 67383.7 LDB: =============== DONE WITH MIGRATION ================ 67383.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67384.1 LDB: Largest compute 280 load 0.041781 is 13.9% of average load 0.300591 LDB: Average compute 0.011358 is 3.8% of average load 0.300591 LDB: TIME 67384.1 LOAD: AVG 0.300591 MAX 0.323078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67384.1 LOAD: AVG 0.300591 MAX 0.323078 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67384.1 LOAD: AVG 0.300591 MAX 0.317827 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67384.1 LDB: =============== DONE WITH MIGRATION ================ 67384.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48695000 WRITING COORDINATES TO RESTART FILE AT STEP 48695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48695000 -427.156 77.1367 -140.869 77.1367 -164.158 -182.812 -140.869 -182.812 -216.022 GPRESSURE: 48695000 -418.028 93.3337 -13.6117 22.4598 -201.783 -65.7133 41.4009 21.0326 -185.655 PRESSAVG: 48695000 -17.931 -43.1562 6.1533 -43.1562 -45.6668 -44.4803 6.1533 -44.4803 16.6439 GPRESSAVG: 48695000 -19.5264 -43.1747 5.29707 -41.5341 -42.8305 -44.8893 7.3603 -40.7074 17.4027 TIMING: 48695000 CPU: 67382.7, 0.0088329/step Wall: 67382.7, 0.0088329/step, 3.20193 hours remaining, 3763.390625 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: 48695000 1868.3568 10404.8147 6848.8870 96.0731 -67296.6651 -875.8827 0.0000 0.0000 22082.7234 -26871.6927 312.0621 -48954.4161 -26703.5096 310.8117 -269.1120 -268.4889 312311.6536 -15.6513 -14.9847 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48695000 WRITING VELOCITIES TO RESTART FILE AT STEP 48695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48695500 105.582 234.37 -57.4119 234.37 -110.474 250.594 -57.4119 250.594 -145.455 GPRESSURE: 48695500 96.957 199.81 -3.14106 113.543 88.0971 195.802 -55.4486 292.878 -254.825 PRESSAVG: 48695500 -9.58473 -4.00297 50.6712 -4.00297 -17.4377 -44.9863 50.6712 -44.9863 -23.891 GPRESSAVG: 48695500 -9.75096 -4.53785 48.7009 -3.47901 -18.1877 -44.938 51.386 -46.4254 -24.3558 TIMING: 48695500 CPU: 67387.2, 0.00889212/step Wall: 67387.2, 0.00889212/step, 3.22216 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48695500 1933.1280 10322.3437 6871.5129 85.0450 -67526.0815 -530.6785 0.0000 0.0000 22135.9386 -26708.7918 312.8141 -48844.7304 -26530.7432 312.1891 -50.1157 -23.2570 313301.5882 -16.9711 -17.4315 PRESSURE: 48696000 441.422 121.277 199.179 121.277 438.453 -74.9741 199.179 -74.9741 59.9617 GPRESSURE: 48696000 389.186 -45.2371 101.91 197.337 506.597 -137.425 290.268 -100.229 60.0497 PRESSAVG: 48696000 4.13458 -6.15121 -22.0617 -6.15121 -26.0806 47.2057 -22.0617 47.2057 -7.09683 GPRESSAVG: 48696000 3.54228 -5.28185 -23.2252 -6.01745 -24.3548 43.6653 -22.7628 48.1165 -8.07869 TIMING: 48696000 CPU: 67391.6, 0.00883431/step Wall: 67391.6, 0.00883431/step, 3.19998 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48696000 1867.7116 10404.9066 6826.7752 85.6111 -67563.7810 -627.9396 0.0000 0.0000 21851.4256 -27155.2905 308.7935 -49006.7160 -26992.8135 310.8690 313.2791 318.6107 312503.3888 -9.6810 -9.6304 PRESSURE: 48696500 -154.395 244.051 437.801 244.051 -316.875 -426.597 437.801 -426.597 118.082 GPRESSURE: 48696500 -188.517 -81.6037 325.553 145.709 -146.832 -479.691 510.771 -305.253 87.7606 PRESSAVG: 48696500 -26.5993 -24.8287 39.0524 -24.8287 33.1747 -42.2345 39.0524 -42.2345 11.5424 GPRESSAVG: 48696500 -24.8794 -26.4759 41.2074 -24.4284 31.8782 -43.4438 35.7764 -44.3229 12.32 TIMING: 48696500 CPU: 67396, 0.00877717/step Wall: 67396, 0.00877717/step, 3.17807 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48696500 1844.9785 10372.1735 6802.3199 72.6208 -67631.9251 -639.6735 0.0000 0.0000 21986.1757 -27193.3301 310.6978 -49179.5058 -27014.7494 309.8622 -117.7294 -82.5294 312320.6677 6.0392 6.4396 LDB: ============= START OF LOAD BALANCING ============== 67397.9 LDB: ============== END OF LOAD BALANCING =============== 67397.9 LDB: =============== DONE WITH MIGRATION ================ 67397.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67398.3 LDB: Largest compute 280 load 0.047011 is 15.7% of average load 0.299135 LDB: Average compute 0.011331 is 3.8% of average load 0.299135 LDB: TIME 67398.3 LOAD: AVG 0.299135 MAX 0.323038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67398.3 LOAD: AVG 0.299135 MAX 0.323038 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67398.3 LOAD: AVG 0.299135 MAX 0.316974 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67398.3 LDB: =============== DONE WITH MIGRATION ================ 67398.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48697000 273.217 -431.592 24.48 -431.592 -622.572 -178.202 24.48 -178.202 189.569 GPRESSURE: 48697000 132.037 -278.766 -31.0938 -251.022 -546.65 -77.2331 -76.6804 -166.65 291.944 PRESSAVG: 48697000 -68.6666 1.81577 37.5623 1.81577 21.0078 -6.84559 37.5623 -6.84559 -9.01162 GPRESSAVG: 48697000 -69.048 1.59068 36.3375 0.879873 20.6991 -7.19184 38.7216 -7.24819 -7.92259 TIMING: 48697000 CPU: 67400.4, 0.00887551/step Wall: 67400.4, 0.00887551/step, 3.21244 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48697000 1824.2161 10355.4283 6862.5706 76.3672 -67844.7149 -451.1301 0.0000 0.0000 21830.9101 -27346.3528 308.5036 -49177.2629 -27176.5673 309.4893 -53.2616 -40.8899 313057.9587 -18.8902 -18.7572 PRESSURE: 48697500 123.936 -193.758 185.006 -193.758 497.647 -676.843 185.006 -676.843 -6.74735 GPRESSURE: 48697500 48.3794 -78.1187 261.865 -341.776 526.304 -817.616 35.0876 -734.784 24.5704 PRESSAVG: 48697500 50.9079 -14.8625 41.5134 -14.8625 -2.09103 4.47257 41.5134 4.47257 -0.611724 GPRESSAVG: 48697500 49.7133 -14.3619 40.8169 -16.7156 -2.04523 5.51479 41.3692 2.58137 -1.64895 TIMING: 48697500 CPU: 67404.8, 0.00882515/step Wall: 67404.8, 0.00882515/step, 3.19299 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48697500 1882.6195 10439.0826 6829.9440 84.1467 -67863.5334 -446.4009 0.0000 0.0000 21952.6679 -27121.4737 310.2242 -49074.1416 -26955.0423 309.8302 204.9453 199.7514 311719.1501 16.0684 15.3397 PRESSURE: 48698000 -100.873 -291.248 305.838 -291.248 101.979 -44.3627 305.838 -44.3627 714.133 GPRESSURE: 48698000 -64.5166 -173.292 273.848 -391.224 112.199 65.2009 345.67 257.196 675.988 PRESSAVG: 48698000 -19.2013 45.7085 1.70129 45.7085 9.33607 -36.7295 1.70129 -36.7295 7.43545 GPRESSAVG: 48698000 -19.7995 46.5152 0.605723 47.0368 9.41116 -36.6057 2.72697 -34.3896 8.30928 TIMING: 48698000 CPU: 67409.2, 0.00882826/step Wall: 67409.2, 0.00882826/step, 3.19289 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48698000 1894.6407 10461.3331 6862.0688 73.9038 -67916.2560 -442.6582 0.0000 0.0000 22032.6770 -27034.2908 311.3549 -49066.9677 -26871.2732 311.7031 238.4133 241.2235 310558.2954 -0.8099 -0.6930 LDB: ============= START OF LOAD BALANCING ============== 67412.1 LDB: ============== END OF LOAD BALANCING =============== 67412.1 LDB: =============== DONE WITH MIGRATION ================ 67412.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67412.4 LDB: Largest compute 280 load 0.044703 is 14.9% of average load 0.299478 LDB: Average compute 0.011328 is 3.8% of average load 0.299478 LDB: TIME 67412.4 LOAD: AVG 0.299478 MAX 0.32777 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67412.4 LOAD: AVG 0.299478 MAX 0.32777 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67412.4 LOAD: AVG 0.299478 MAX 0.316931 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67412.4 LDB: =============== DONE WITH MIGRATION ================ 67412.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48698500 206.001 -25.6166 -180.645 -25.6166 -145.425 -89.1345 -180.645 -89.1345 371.972 GPRESSURE: 48698500 144.396 -67.9594 -108.442 -97.4579 -81.2017 138.945 -105.568 -70.7801 435.246 PRESSAVG: 48698500 -30.7395 50.7472 -6.63382 50.7472 51.1753 -64.722 -6.63382 -64.722 -18.4929 GPRESSAVG: 48698500 -30.6673 50.8465 -6.85757 52.7461 50.6929 -63.4507 -7.94754 -66.0983 -16.3421 TIMING: 48698500 CPU: 67413.6, 0.00883073/step Wall: 67413.6, 0.00883073/step, 3.19255 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48698500 1856.4194 10289.7260 6871.2164 84.2531 -67675.5806 -632.2220 0.0000 0.0000 21752.0357 -27454.1522 307.3890 -49206.1878 -27290.4470 310.2795 144.1828 166.1466 310701.8093 0.6476 1.2279 PRESSURE: 48699000 -396.492 -132.722 -302.235 -132.722 -312.927 193.187 -302.235 193.187 7.94672 GPRESSURE: 48699000 -301.533 -111.5 -368.522 -61.6194 -347.64 80.321 -229.081 45.0172 13.8949 PRESSAVG: 48699000 27.5836 -43.076 3.54584 -43.076 -57.6146 -16.7759 3.54584 -16.7759 -4.97642 GPRESSAVG: 48699000 26.4316 -42.3976 4.18139 -45.192 -58.7525 -16.4446 2.50879 -19.0362 -2.73044 TIMING: 48699000 CPU: 67418.1, 0.00883697/step Wall: 67418.1, 0.00883697/step, 3.19358 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48699000 1864.4497 10322.1260 6840.1801 90.4816 -67840.2527 -614.1032 0.0000 0.0000 22023.0563 -27314.0621 311.2189 -49337.1184 -27132.4169 309.0276 -233.8241 -211.7595 311460.4098 -11.6692 -11.6838 PRESSURE: 48699500 -732.138 -477.82 109.45 -477.82 -164.899 177.305 109.45 177.305 201.127 GPRESSURE: 48699500 -765.716 -264.852 239.679 -237.692 -4.95757 176.492 86.6767 99.4479 115.368 PRESSAVG: 48699500 45.371 -44.3389 -8.0188 -44.3389 -24.8127 18.7629 -8.0188 18.7629 -12.8278 GPRESSAVG: 48699500 46.7935 -43.8386 -7.70279 -42.9016 -26.7743 17.6211 -4.63509 22.797 -11.7568 TIMING: 48699500 CPU: 67422.5, 0.00887618/step Wall: 67422.5, 0.00887618/step, 3.20652 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48699500 1840.2507 10345.5136 6836.5325 86.2130 -68090.7005 -556.6141 0.0000 0.0000 22058.0130 -27480.7919 311.7129 -49538.8049 -27310.0207 309.5493 -231.9702 -218.4351 310735.1144 2.5768 2.7541 LDB: ============= START OF LOAD BALANCING ============== 67426.2 LDB: ============== END OF LOAD BALANCING =============== 67426.2 LDB: =============== DONE WITH MIGRATION ================ 67426.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67426.6 LDB: Largest compute 280 load 0.043427 is 14.5% of average load 0.300399 LDB: Average compute 0.011343 is 3.8% of average load 0.300399 LDB: TIME 67426.6 LOAD: AVG 0.300399 MAX 0.329819 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67426.6 LOAD: AVG 0.300399 MAX 0.329819 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67426.6 LOAD: AVG 0.300399 MAX 0.318251 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67426.6 LDB: =============== DONE WITH MIGRATION ================ 67426.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48700000 WRITING COORDINATES TO RESTART FILE AT STEP 48700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48700000 -641.851 223.779 -314.172 223.779 -508.611 49.3497 -314.172 49.3497 -497.204 GPRESSURE: 48700000 -428.149 233.889 -359.742 329.799 -605.421 262.209 -260.31 33.0302 -443.815 PRESSAVG: 48700000 -45.5567 -65.8923 45.4824 -65.8923 48.5415 12.959 45.4824 12.959 -4.18553 GPRESSAVG: 48700000 -45.0174 -65.3638 43.039 -65.5192 47.9911 13.7469 43.4258 12.5338 -3.62655 TIMING: 48700000 CPU: 67427, 0.00897005/step Wall: 67427, 0.00897005/step, 3.23918 hours remaining, 3763.390625 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: 48700000 1852.6657 10209.4946 6827.8581 85.9526 -67609.4011 -677.3939 0.0000 0.0000 22064.5148 -27246.3093 311.8048 -49310.8241 -27069.5914 310.4995 -549.2223 -492.4615 310890.6990 -0.4003 -0.2176 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48700000 PRESSURE: 48700500 355.478 -204.452 288.5 -204.452 -282.425 -83.5339 288.5 -83.5339 -167.234 GPRESSURE: 48700500 114.739 -207.698 283.368 -374.454 -102.077 -30.9243 136.36 -33.1448 -39.254 PRESSAVG: 48700500 26.146 -19.4753 -9.03549 -19.4753 -41.7751 11.5223 -9.03549 11.5223 -23.8239 GPRESSAVG: 48700500 26.3403 -20.8523 -8.02658 -17.7298 -40.821 10.7716 -9.71101 11.882 -25.901 TIMING: 48700500 CPU: 67431.4, 0.00889053/step Wall: 67431.4, 0.00889053/step, 3.20923 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48700500 1889.2742 10443.2844 6865.4207 78.9950 -67692.2962 -676.7736 0.0000 0.0000 21874.5509 -27217.5445 309.1203 -49092.0954 -27048.6725 311.0726 -31.3936 -8.8639 310666.5558 -13.1510 -13.4606 PRESSURE: 48701000 -354.799 -14.2086 310.481 -14.2086 -154.162 342.611 310.481 342.611 3.25795 GPRESSURE: 48701000 -252.512 24.0503 189.825 -30.0786 -178.919 512.302 385.898 345.58 -12.0052 PRESSAVG: 48701000 -37.4942 -7.27882 40.807 -7.27882 -12.6345 50.2947 40.807 50.2947 -4.59506 GPRESSAVG: 48701000 -36.0488 -7.07474 39.3766 -9.05307 -13.5814 49.5729 43.8076 49.8912 -3.66604 TIMING: 48701000 CPU: 67435.9, 0.00897766/step Wall: 67435.9, 0.00897766/step, 3.23944 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48701000 1862.5677 10381.1680 6852.3555 88.4756 -67854.9907 -647.5681 0.0000 0.0000 22164.8396 -27153.1525 313.2225 -49317.9920 -26967.6390 311.2400 -168.5678 -147.8121 311023.6802 -18.2413 -17.7654 LDB: ============= START OF LOAD BALANCING ============== 67440.6 LDB: ============== END OF LOAD BALANCING =============== 67440.6 LDB: =============== DONE WITH MIGRATION ================ 67440.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67440.9 LDB: Largest compute 280 load 0.044709 is 14.8% of average load 0.301387 LDB: Average compute 0.011379 is 3.8% of average load 0.301387 LDB: TIME 67441 LOAD: AVG 0.301387 MAX 0.329113 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67441 LOAD: AVG 0.301387 MAX 0.329113 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67441 LOAD: AVG 0.301387 MAX 0.319441 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67441 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67441 PRESSURE: 48701500 94.8453 -184.644 7.18871 -184.644 337.801 184.104 7.18871 184.104 410.916 GPRESSURE: 48701500 164.781 -284.14 -40.1032 -15.9456 230.05 179.677 -153.381 44.2725 493.411 PRESSAVG: 48701500 -16.1923 4.31503 -5.96425 4.31503 65.54 8.33225 -5.96425 8.33225 -16.8435 GPRESSAVG: 48701500 -15.0557 5.78936 -5.40717 4.65859 65.2607 7.71906 -7.0445 8.26422 -17.1619 TIMING: 48701500 CPU: 67440.4, 0.00904503/step Wall: 67440.4, 0.00904503/step, 3.26249 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48701500 1863.6839 10381.8905 6903.3527 95.9247 -67940.8545 -565.5283 0.0000 0.0000 21959.9204 -27301.6105 310.3267 -49261.5309 -27118.6862 310.5886 281.1872 296.0809 310721.6640 10.8347 11.0143 PRESSURE: 48702000 -439.8 191.416 373.92 191.416 -506.206 289.962 373.92 289.962 15.4504 GPRESSURE: 48702000 -477.053 148.501 168.52 210.594 -505.444 260.011 359.269 460.195 75.5937 PRESSAVG: 48702000 38.1239 57.4914 -26.0874 57.4914 5.2102 -23.0739 -26.0874 -23.0739 -1.96101 GPRESSAVG: 48702000 38.2682 57.5707 -27.3229 58.7654 3.75179 -20.1775 -24.4459 -22.1673 -2.73038 TIMING: 48702000 CPU: 67444.8, 0.0087876/step Wall: 67444.8, 0.0087876/step, 3.16842 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48702000 1901.9569 10346.1139 6846.8428 95.9400 -67687.9696 -733.7552 0.0000 0.0000 21835.3789 -27395.4923 308.5668 -49230.8712 -27221.2294 310.2778 -310.1854 -302.3012 312910.2600 13.7910 13.0965 PRESSURE: 48702500 375.767 -40.862 -299.617 -40.862 -10.1104 43.2165 -299.617 43.2165 303.566 GPRESSURE: 48702500 280.372 83.883 -410.592 69.2625 48.0199 -111.592 -180.758 164.266 362.474 PRESSAVG: 48702500 -0.483626 12.1933 44.0798 12.1933 -31.2785 -7.73027 44.0798 -7.73027 2.18596 GPRESSAVG: 48702500 -1.6326 13.8575 42.9864 13.8572 -31.8017 -8.1583 41.758 -7.51434 2.88285 TIMING: 48702500 CPU: 67449.2, 0.00883285/step Wall: 67449.2, 0.00883286/step, 3.18351 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48702500 1808.9993 10264.3615 6873.1535 82.4041 -68013.7127 -446.4295 0.0000 0.0000 22146.6069 -27284.6170 312.9649 -49431.2239 -27108.8541 309.5891 223.0744 230.2887 312124.6045 -9.8587 -10.1838 LDB: ============= START OF LOAD BALANCING ============== 67454.7 LDB: ============== END OF LOAD BALANCING =============== 67454.7 LDB: =============== DONE WITH MIGRATION ================ 67454.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67455.1 LDB: Largest compute 280 load 0.045267 is 15.1% of average load 0.300018 LDB: Average compute 0.011311 is 3.8% of average load 0.300018 LDB: TIME 67455.1 LOAD: AVG 0.300018 MAX 0.322831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67455.1 LOAD: AVG 0.300018 MAX 0.322831 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67455.1 LOAD: AVG 0.300018 MAX 0.317694 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67455.1 LDB: =============== DONE WITH MIGRATION ================ 67455.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48703000 -172.632 403.93 39.1181 403.93 -156.733 -14.6011 39.1181 -14.6011 -307.055 GPRESSURE: 48703000 -253.337 326.411 91.5606 250.823 -24.3582 -233.122 -178.327 113.302 -285.111 PRESSAVG: 48703000 -51.0617 -35.7109 26.4016 -35.7109 26.3657 3.84689 26.4016 3.84689 -4.09222 GPRESSAVG: 48703000 -50.5282 -35.0907 26.4364 -35.8223 27.5985 6.36981 26.0027 3.59819 -5.16991 TIMING: 48703000 CPU: 67453.7, 0.00883707/step Wall: 67453.7, 0.00883707/step, 3.1838 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48703000 1837.0636 10284.6320 6832.8460 77.0793 -67869.1769 -489.9378 0.0000 0.0000 22101.6459 -27225.8479 312.3295 -49327.4938 -27053.5801 309.7181 -212.1401 -187.6019 311556.3654 -9.5961 -9.3665 PRESSURE: 48703500 203.225 -201.746 66.296 -201.746 108.265 331.415 66.296 331.415 -294.504 GPRESSURE: 48703500 323.375 -89.8318 16.3663 -294.939 101.737 434.979 53.8021 89.7398 -373.607 PRESSAVG: 48703500 -51.749 -16.4041 52.4683 -16.4041 28.7281 32.4614 52.4683 32.4614 10.2171 GPRESSAVG: 48703500 -49.6984 -15.9915 54.6794 -16.942 27.8441 33.1892 54.8162 33.359 10.8484 TIMING: 48703500 CPU: 67458.1, 0.00887972/step Wall: 67458.1, 0.00887972/step, 3.19793 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48703500 1866.0072 10477.7267 6826.8726 95.0187 -67956.2439 -421.3278 0.0000 0.0000 22027.3086 -27084.6379 311.2790 -49111.9465 -26922.6850 310.5696 5.6621 17.1687 311985.3485 -4.2679 -3.6686 PRESSURE: 48704000 216.771 138.633 348.035 138.633 53.9632 -9.22239 348.035 -9.22239 -370.479 GPRESSURE: 48704000 183.722 158.356 291.926 414.503 107.215 16.8181 337.502 91.4747 -289.705 PRESSAVG: 48704000 -44.8117 22.2416 32.5536 22.2416 33.3078 8.65049 32.5536 8.65049 -33.1671 GPRESSAVG: 48704000 -45.5583 21.7017 30.287 22.3801 33.0285 7.67916 31.9299 8.98684 -33.4449 TIMING: 48704000 CPU: 67462.6, 0.00890229/step Wall: 67462.6, 0.00890229/step, 3.20482 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48704000 1929.7707 10399.6666 6876.4480 92.3264 -67787.1034 -575.8046 0.0000 0.0000 22111.5048 -26953.1915 312.4688 -49064.6963 -26775.9135 311.8714 -33.2481 0.4109 311592.5870 -14.8904 -15.3249 PRESSURE: 48704500 -64.1209 -336.081 192.996 -336.081 92.2851 248.057 192.996 248.057 462.325 GPRESSURE: 48704500 -98.6258 -224.998 199.3 -369.313 162.463 309.728 83.5823 113.266 432.584 PRESSAVG: 48704500 -36.0153 41.7038 18.673 41.7038 76.5604 16.5622 18.673 16.5622 -6.47077 GPRESSAVG: 48704500 -35.3701 41.4154 20.0504 41.7047 77.6887 17.4653 19.5225 17.0298 -6.66048 TIMING: 48704500 CPU: 67467, 0.00897738/step Wall: 67467, 0.00897738/step, 3.23061 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48704500 1865.0568 10521.8902 6795.5694 93.4763 -67884.7053 -654.4609 0.0000 0.0000 22041.1902 -27221.9833 311.4752 -49263.1735 -27054.7118 311.0571 163.4963 165.4738 310671.9724 11.3581 11.8860 LDB: ============= START OF LOAD BALANCING ============== 67469 LDB: ============== END OF LOAD BALANCING =============== 67469 LDB: =============== DONE WITH MIGRATION ================ 67469 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67469.4 LDB: Largest compute 280 load 0.045580 is 15.2% of average load 0.299212 LDB: Average compute 0.011360 is 3.8% of average load 0.299212 LDB: TIME 67469.4 LOAD: AVG 0.299212 MAX 0.318226 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67469.4 LOAD: AVG 0.299212 MAX 0.318226 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67469.4 LOAD: AVG 0.299212 MAX 0.31709 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67469.4 LDB: =============== DONE WITH MIGRATION ================ 67469.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48705000 WRITING COORDINATES TO RESTART FILE AT STEP 48705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48705000 46.8707 161.146 -102.578 161.146 -253.132 -475.737 -102.578 -475.737 98.5585 GPRESSURE: 48705000 20.6913 256.75 -333.596 112.738 -130.398 -435.715 -82.64 -268.265 46.7851 PRESSAVG: 48705000 8.51093 -25.6741 37.4881 -25.6741 -12.8479 19.5741 37.4881 19.5741 13.9444 GPRESSAVG: 48705000 8.35197 -25.5711 36.1347 -26.7991 -14.4979 18.7542 37.2212 20.1938 14.6319 TIMING: 48705000 CPU: 67471.5, 0.00891607/step Wall: 67471.5, 0.00891607/step, 3.20731 hours remaining, 3763.390625 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: 48705000 1846.9154 10407.5059 6838.6512 81.7377 -67677.9804 -695.9100 0.0000 0.0000 22117.9708 -27081.1095 312.5602 -49199.0803 -26917.2506 311.6355 -35.9011 -20.9739 310510.4239 3.2025 2.8286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48705000 PRESSURE: 48705500 124.961 321.515 292.714 321.515 -223.185 -163.876 292.714 -163.876 537.284 GPRESSURE: 48705500 14.42 405.466 288.807 166.628 -151.226 -268.047 229.604 -15.1601 623.949 PRESSAVG: 48705500 -76.9285 35.8442 41.9313 35.8442 81.5444 13.0528 41.9313 13.0528 -18.6204 GPRESSAVG: 48705500 -78.6563 34.2544 41.0777 34.9779 81.3363 11.2899 42.1575 14.3957 -18.8621 TIMING: 48705500 CPU: 67476, 0.00897651/step Wall: 67476, 0.00897651/step, 3.2278 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48705500 1908.4061 10365.8299 6812.0244 78.9173 -67780.3365 -625.2826 0.0000 0.0000 21929.1111 -27311.3305 309.8913 -49240.4415 -27135.1185 311.2787 146.3536 162.3810 309887.3162 -4.6681 -5.3940 PRESSURE: 48706000 478.857 -97.2682 -436.373 -97.2682 469.328 378.418 -436.373 378.418 139.331 GPRESSURE: 48706000 490.406 -198.314 -513.261 -165.07 492.133 268.275 -260.751 478.555 122.299 PRESSAVG: 48706000 -29.7999 -58.4398 -35.0501 -58.4398 -32.0633 6.35464 -35.0501 6.35464 2.66666 GPRESSAVG: 48706000 -28.8588 -56.3127 -34.374 -59.8302 -32.9533 9.27548 -35.056 5.70068 0.194984 TIMING: 48706000 CPU: 67480.5, 0.00894748/step Wall: 67480.5, 0.00894748/step, 3.21612 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48706000 1884.3117 10460.1483 6831.0001 84.6947 -68051.8639 -509.3668 0.0000 0.0000 21954.1038 -27346.9721 310.2445 -49301.0759 -27177.2039 309.8379 362.5055 368.2792 310693.9318 -19.7322 -20.5390 LDB: ============= START OF LOAD BALANCING ============== 67483.3 LDB: ============== END OF LOAD BALANCING =============== 67483.3 LDB: =============== DONE WITH MIGRATION ================ 67483.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67483.7 LDB: Largest compute 280 load 0.046187 is 15.4% of average load 0.299381 LDB: Average compute 0.011356 is 3.8% of average load 0.299381 LDB: TIME 67483.7 LOAD: AVG 0.299381 MAX 0.32596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67483.7 LOAD: AVG 0.299381 MAX 0.32596 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67483.7 LOAD: AVG 0.299381 MAX 0.31667 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67483.7 LDB: =============== DONE WITH MIGRATION ================ 67483.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48706500 202.005 -279.677 -75.7954 -279.677 573.234 -316.227 -75.7954 -316.227 -35.4174 GPRESSURE: 48706500 160.872 -65.726 -256.762 -209.617 717.118 -195.528 -51.2008 -286.701 -72.9969 PRESSAVG: 48706500 -51.5174 70.7447 -19.7501 70.7447 0.184701 -11.5275 -19.7501 -11.5275 16.0516 GPRESSAVG: 48706500 -52.3228 70.466 -19.563 69.9564 -0.289823 -10.4572 -20.7423 -12.9964 15.4334 TIMING: 48706500 CPU: 67484.9, 0.00895086/step Wall: 67484.9, 0.00895086/step, 3.2161 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48706500 1806.7725 10446.2604 6884.9948 88.2182 -67866.3759 -475.9689 0.0000 0.0000 21887.6202 -27228.4787 309.3050 -49116.0989 -27062.2942 309.9493 246.6072 268.3309 310815.5524 -11.7604 -12.3931 PRESSURE: 48707000 51.5207 -153.481 122.392 -153.481 -60.3532 167.787 122.392 167.787 -181.556 GPRESSURE: 48707000 87.7161 -26.3812 185.184 -357.244 2.84091 201.007 349.78 96.7544 -120.229 PRESSAVG: 48707000 -37.0876 35.1883 50.5323 35.1883 -48.9831 2.6425 50.5323 2.6425 18.5248 GPRESSAVG: 48707000 -35.1883 33.2668 50.44 35.0397 -51.6287 1.16631 49.9937 3.17743 19.6481 TIMING: 48707000 CPU: 67489.4, 0.00890561/step Wall: 67489.4, 0.00890561/step, 3.1986 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48707000 1899.9020 10318.8005 6871.9661 96.9765 -67670.8747 -706.4558 0.0000 0.0000 22093.1566 -27096.5288 312.2096 -49189.6854 -26928.0913 309.9154 -63.4628 -9.8907 309647.2824 -22.5153 -22.3896 PRESSURE: 48707500 22.9491 491.838 -269.261 491.838 522.071 39.0606 -269.261 39.0606 -705.845 GPRESSURE: 48707500 80.2046 483.72 -149.298 457.703 414.576 -107.001 -218.536 -133.387 -570.364 PRESSAVG: 48707500 -12.3973 80.0494 -3.40407 80.0494 31.6156 -1.3632 -3.40407 -1.3632 1.89563 GPRESSAVG: 48707500 -9.76556 80.8265 -4.44152 82.4181 30.2902 -2.14389 -4.24143 0.389968 1.41824 TIMING: 48707500 CPU: 67493.9, 0.00896897/step Wall: 67493.9, 0.00896897/step, 3.22011 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48707500 1869.9095 10536.1757 6854.8964 81.7098 -67639.9224 -731.4729 0.0000 0.0000 21894.2844 -27134.4196 309.3992 -49028.7040 -26964.4372 311.1321 -53.6085 -25.1944 311545.4406 7.0380 7.3143 LDB: ============= START OF LOAD BALANCING ============== 67497.6 LDB: ============== END OF LOAD BALANCING =============== 67497.6 LDB: =============== DONE WITH MIGRATION ================ 67497.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67498 LDB: Largest compute 280 load 0.043350 is 14.5% of average load 0.299088 LDB: Average compute 0.011331 is 3.8% of average load 0.299088 LDB: TIME 67498 LOAD: AVG 0.299088 MAX 0.319766 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67498 LOAD: AVG 0.299088 MAX 0.319766 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67498 LOAD: AVG 0.299088 MAX 0.316012 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67498 LDB: =============== DONE WITH MIGRATION ================ 67498 Info: useSync: 1 useProxySync: 0 PRESSURE: 48708000 -86.84 -127.855 93.3092 -127.855 150.562 252.018 93.3092 252.018 507.127 GPRESSURE: 48708000 -227.36 -1.6488 201.416 -62.4139 367.583 264.34 140.852 288.362 448.598 PRESSAVG: 48708000 -22.1577 64.118 -42.4614 64.118 34.5465 113.972 -42.4614 113.972 -5.4532 GPRESSAVG: 48708000 -23.808 63.4536 -41.585 62.9133 36.0193 116.022 -40.9112 112.073 -6.84215 TIMING: 48708000 CPU: 67498.3, 0.00893249/step Wall: 67498.3, 0.00893249/step, 3.20577 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48708000 1849.5090 10291.0035 6947.2362 78.9993 -67948.9084 -551.4875 0.0000 0.0000 22050.1629 -27283.4849 311.6020 -49333.6479 -27098.7150 311.4122 190.2830 196.2737 310065.0940 2.3119 1.7897 PRESSURE: 48708500 176.461 334.149 -140.716 334.149 136.296 -200.963 -140.716 -200.963 76.242 GPRESSURE: 48708500 88.1452 211.943 -14.2511 61.14 164.992 -158.197 -95.5037 -20.9054 192.732 PRESSAVG: 48708500 35.108 2.67968 39.6618 2.67968 49.6289 70.8409 39.6618 70.8409 2.60874 GPRESSAVG: 48708500 35.2408 0.541711 39.9576 2.68753 50.1791 69.9393 40.4056 70.8173 4.01784 TIMING: 48708500 CPU: 67502.8, 0.00891202/step Wall: 67502.8, 0.00891202/step, 3.19719 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48708500 1909.6218 10331.1124 6910.9734 84.6250 -67634.4515 -777.8530 0.0000 0.0000 21999.6914 -27176.2805 310.8887 -49175.9719 -27002.2519 311.5527 129.6664 148.6231 310777.3767 29.1152 29.8126 PRESSURE: 48709000 516.596 86.696 425.663 86.696 76.6071 79.4057 425.663 79.4057 21.2024 GPRESSURE: 48709000 441.449 -18.3443 264.449 -89.0782 73.4336 227.369 287.527 368.364 110.02 PRESSAVG: 48709000 -41.6671 7.31306 -57.686 7.31306 38.9854 -10.2372 -57.686 -10.2372 -14.499 GPRESSAVG: 48709000 -42.126 9.27288 -57.5194 8.33181 40.8776 -10.0683 -60.4139 -7.82265 -15.9233 TIMING: 48709000 CPU: 67507.3, 0.0089706/step Wall: 67507.3, 0.0089706/step, 3.21696 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48709000 1868.6246 10395.1286 6857.7019 88.5414 -67965.3141 -527.0353 0.0000 0.0000 22014.3739 -27267.9790 311.0962 -49282.3529 -27104.9850 310.7232 204.8017 208.3009 310163.2594 -5.7269 -5.7239 LDB: ============= START OF LOAD BALANCING ============== 67511.9 LDB: ============== END OF LOAD BALANCING =============== 67511.9 LDB: =============== DONE WITH MIGRATION ================ 67511.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67512.3 LDB: Largest compute 280 load 0.042002 is 14.0% of average load 0.300093 LDB: Average compute 0.011376 is 3.8% of average load 0.300093 LDB: TIME 67512.3 LOAD: AVG 0.300093 MAX 0.330377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67512.3 LOAD: AVG 0.300093 MAX 0.330377 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67512.3 LOAD: AVG 0.300093 MAX 0.31781 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67512.3 LDB: =============== DONE WITH MIGRATION ================ 67512.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48709500 420.924 99.3942 16.6412 99.3942 -392.984 341.921 16.6412 341.921 -517.37 GPRESSURE: 48709500 226.275 104.612 61.404 -79.076 -269.457 358.137 -238.313 265.619 -495.783 PRESSAVG: 48709500 20.4378 -2.53781 6.1878 -2.53781 -18.0718 -30.8661 6.1878 -30.8661 9.74899 GPRESSAVG: 48709500 22.3267 -1.41829 8.75948 -2.4456 -16.5729 -29.9747 4.0049 -31.414 8.79265 TIMING: 48709500 CPU: 67511.8, 0.00901808/step Wall: 67511.8, 0.00901808/step, 3.23273 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48709500 1868.2789 10389.1898 6898.9875 84.4346 -67664.5357 -790.7205 0.0000 0.0000 22021.8505 -27192.5149 311.2019 -49214.3654 -27026.5979 310.2667 -163.1433 -179.6550 311097.2031 4.0383 4.8488 WRITING COORDINATES TO DCD FILE AT STEP 48710000 WRITING COORDINATES TO RESTART FILE AT STEP 48710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48710000 141.502 -147.602 -241.639 -147.602 -125.091 110.884 -241.639 110.884 223.511 GPRESSURE: 48710000 97.1703 51.697 -268.392 -233.489 -99.4687 93.4162 -149.597 149.32 325.315 PRESSAVG: 48710000 -57.4808 44.6053 51.1797 44.6053 23.028 -29.3669 51.1797 -29.3669 20.3231 GPRESSAVG: 48710000 -56.3358 43.5819 49.8065 43.6747 23.277 -29.3348 50.4433 -30.5756 18.8443 TIMING: 48710000 CPU: 67516.3, 0.00899543/step Wall: 67516.3, 0.00899543/step, 3.22336 hours remaining, 3763.390625 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: 48710000 1867.2268 10316.2986 6846.3596 83.0532 -67883.1481 -659.2410 0.0000 0.0000 21934.9499 -27494.5011 309.9739 -49429.4510 -27317.3226 309.6632 79.9739 107.6721 310091.4815 -4.7099 -4.7382 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48710000 PRESSURE: 48710500 -464.331 190.103 -13.5729 190.103 520.14 302.62 -13.5729 302.62 -178.23 GPRESSURE: 48710500 -492.536 -89.655 -43.1794 -1.28248 668.322 255.157 91.4253 173.998 -214.537 PRESSAVG: 48710500 -113.109 -35.5292 -26.1293 -35.5292 96.3082 -22.0482 -26.1293 -22.0482 4.14516 GPRESSAVG: 48710500 -113.96 -36.6804 -27.4708 -35.6988 98.6383 -21.3328 -28.0404 -23.9307 4.89517 TIMING: 48710500 CPU: 67520.7, 0.00880553/step Wall: 67520.7, 0.00880553/step, 3.15409 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48710500 1901.2620 10225.2849 6868.1216 82.5229 -67846.1232 -597.1627 0.0000 0.0000 21931.0788 -27435.0158 309.9191 -49366.0946 -27275.1116 309.8985 -40.8067 -12.9173 312081.0210 -4.2184 -3.4754 LDB: ============= START OF LOAD BALANCING ============== 67526.2 LDB: ============== END OF LOAD BALANCING =============== 67526.2 LDB: =============== DONE WITH MIGRATION ================ 67526.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67526.5 LDB: Largest compute 280 load 0.041787 is 13.9% of average load 0.300221 LDB: Average compute 0.011392 is 3.8% of average load 0.300221 LDB: TIME 67526.5 LOAD: AVG 0.300221 MAX 0.335159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67526.5 LOAD: AVG 0.300221 MAX 0.335159 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67526.5 LOAD: AVG 0.300221 MAX 0.317797 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67526.5 LDB: =============== DONE WITH MIGRATION ================ 67526.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48711000 436.153 -182.082 45.0889 -182.082 14.9947 -200.27 45.0889 -200.27 91.6259 GPRESSURE: 48711000 281.639 -230.005 -126.468 -342.022 80.3305 -225.607 140.182 -100.711 123.133 PRESSAVG: 48711000 -67.3802 -11.5707 -38.9298 -11.5707 103.531 -22.3297 -38.9298 -22.3297 -5.90304 GPRESSAVG: 48711000 -68.1045 -12.5009 -38.764 -12.2386 102.482 -21.6554 -37.1198 -21.6647 -6.80048 TIMING: 48711000 CPU: 67525.1, 0.00882767/step Wall: 67525.1, 0.00882767/step, 3.1608 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48711000 1891.6720 10430.3980 6873.5594 81.5397 -67658.3751 -640.9838 0.0000 0.0000 21839.9176 -27182.2721 308.6309 -49022.1898 -27019.2397 309.7575 180.9247 161.7008 310279.6474 10.0827 9.1924 PRESSURE: 48711500 31.4345 318.825 372.638 318.825 554.596 -227.111 372.638 -227.111 289.646 GPRESSURE: 48711500 209.414 272.256 366.416 290.345 494.62 -170.705 230.788 -273.924 290.639 PRESSAVG: 48711500 -116.409 -50.6227 29.0669 -50.6227 122.695 -20.3031 29.0669 -20.3031 12.3786 GPRESSAVG: 48711500 -113.228 -49.3482 29.3926 -48.1518 122.415 -21.1628 30.7508 -17.681 12.5996 TIMING: 48711500 CPU: 67529.6, 0.00888899/step Wall: 67529.6, 0.00888899/step, 3.18152 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48711500 1819.3173 10326.9759 6828.8470 83.0039 -67788.1028 -643.6910 0.0000 0.0000 22064.4483 -27309.2014 311.8039 -49373.6497 -27142.9894 309.4708 291.8922 331.5579 309635.6967 6.2218 7.2623 PRESSURE: 48712000 -411.328 -136.088 -384.553 -136.088 -485.243 -80.2627 -384.553 -80.2627 -526.988 GPRESSURE: 48712000 -514.53 -166.365 -327.753 -98.7627 -511.021 -146.648 -183.67 82.9996 -325.972 PRESSAVG: 48712000 -65.0744 13.6872 27.0128 13.6872 78.3114 40.3335 27.0128 40.3335 -32.2649 GPRESSAVG: 48712000 -65.8116 14.1136 28.1061 14.1258 78.6787 40.9586 26.1069 39.8987 -32.0657 TIMING: 48712000 CPU: 67534, 0.00882098/step Wall: 67534, 0.00882098/step, 3.15595 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48712000 1889.7957 10351.2771 6793.2637 86.5085 -67505.5781 -837.1587 0.0000 0.0000 21905.7768 -27316.1150 309.5616 -49221.8918 -27149.3873 309.8375 -474.5193 -450.5075 310903.2059 -6.3426 -6.3995 PRESSURE: 48712500 -49.9854 -180.138 5.26987 -180.138 455.727 98.9136 5.26987 98.9136 468.672 GPRESSURE: 48712500 113.97 -7.22474 -112.618 -160.384 427.336 -58.6465 41.2465 226.714 429.222 PRESSAVG: 48712500 -32.8396 -22.4715 -24.8182 -22.4715 1.6591 24.6845 -24.8182 24.6845 -23.7366 GPRESSAVG: 48712500 -35.4636 -21.854 -25.7943 -22.2874 5.45565 23.7367 -24.9637 25.0091 -24.6325 TIMING: 48712500 CPU: 67538.4, 0.00887323/step Wall: 67538.4, 0.00887323/step, 3.17341 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48712500 1904.6651 10274.3672 6841.6531 79.1148 -67783.4774 -581.7078 0.0000 0.0000 21747.3468 -27518.0381 307.3227 -49265.3849 -27345.6751 308.9129 291.4712 323.5092 311093.2986 -18.3057 -18.2135 LDB: ============= START OF LOAD BALANCING ============== 67540.3 LDB: ============== END OF LOAD BALANCING =============== 67540.3 LDB: =============== DONE WITH MIGRATION ================ 67540.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67540.7 LDB: Largest compute 280 load 0.040670 is 13.6% of average load 0.299818 LDB: Average compute 0.011343 is 3.8% of average load 0.299818 LDB: TIME 67540.7 LOAD: AVG 0.299818 MAX 0.32382 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67540.7 LOAD: AVG 0.299818 MAX 0.32382 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67540.7 LOAD: AVG 0.299818 MAX 0.316641 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67540.7 LDB: =============== DONE WITH MIGRATION ================ 67540.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48713000 273.648 -680.05 -87.5467 -680.05 -20.6501 -235.832 -87.5467 -235.832 194.569 GPRESSURE: 48713000 327.069 -369.26 -191.733 -709.753 -50.246 -232.857 -158.082 -268.192 218.087 PRESSAVG: 48713000 -109.182 54.0916 20.0567 54.0916 72.6131 39.1536 20.0567 39.1536 0.310223 GPRESSAVG: 48713000 -109.18 53.4387 20.6152 55.2856 71.9752 39.882 19.6598 37.9376 -0.247507 TIMING: 48713000 CPU: 67542.8, 0.00885772/step Wall: 67542.8, 0.00885772/step, 3.16663 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48713000 1839.5371 10285.6108 6802.3951 75.7141 -67833.1514 -506.0303 0.0000 0.0000 21746.6658 -27589.2587 307.3131 -49335.9245 -27423.8152 308.5816 149.1890 164.9702 311085.7356 -12.0862 -12.4841 PRESSURE: 48713500 429.829 -254.215 -229.036 -254.215 204.542 39.2012 -229.036 39.2012 556.54 GPRESSURE: 48713500 571.498 -108.194 -191.423 -61.027 216.915 154 -237.275 78.6462 387.135 PRESSAVG: 48713500 23.4753 18.2246 48.6487 18.2246 18.8895 31.2141 48.6487 31.2141 8.36775 GPRESSAVG: 48713500 24.2559 18.0608 47.8583 18.8502 19.5061 29.6109 48.84 31.9591 9.1015 TIMING: 48713500 CPU: 67547.3, 0.00893648/step Wall: 67547.3, 0.00893648/step, 3.19355 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48713500 1858.2669 10286.7822 6824.4439 88.0736 -67806.1859 -648.0860 0.0000 0.0000 21982.6336 -27414.0717 310.6477 -49396.7053 -27249.4897 308.3393 396.9705 391.8492 311047.1302 16.9108 17.6212 PRESSURE: 48714000 45.9189 94.6038 -180.883 94.6038 -458.542 221.88 -180.883 221.88 151.76 GPRESSURE: 48714000 105.139 69.7431 -50.029 45.2875 -325.484 148.09 -327.623 -26.5143 39.0237 PRESSAVG: 48714000 -49.1103 18.2819 8.63657 18.2819 51.0133 12.6952 8.63657 12.6952 -25.174 GPRESSAVG: 48714000 -49.9395 16.43 7.89979 18.9692 51.1714 13.6099 6.06214 14.1525 -25.1784 TIMING: 48714000 CPU: 67551.7, 0.00886163/step Wall: 67551.7, 0.00886163/step, 3.16557 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48714000 1846.5087 10296.6729 6824.9984 83.7448 -67893.0448 -740.1110 0.0000 0.0000 21857.3163 -27723.9146 308.8768 -49581.2309 -27543.2692 309.4476 -86.9543 -60.4403 309820.9256 -7.7570 -7.9822 LDB: ============= START OF LOAD BALANCING ============== 67554.6 LDB: ============== END OF LOAD BALANCING =============== 67554.6 LDB: =============== DONE WITH MIGRATION ================ 67554.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67554.9 LDB: Largest compute 280 load 0.044355 is 14.8% of average load 0.299606 LDB: Average compute 0.011363 is 3.8% of average load 0.299606 LDB: TIME 67554.9 LOAD: AVG 0.299606 MAX 0.325009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67554.9 LOAD: AVG 0.299606 MAX 0.325009 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67554.9 LOAD: AVG 0.299606 MAX 0.316541 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67554.9 LDB: =============== DONE WITH MIGRATION ================ 67554.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48714500 132.735 34.0172 -4.27531 34.0172 -536.625 64.2232 -4.27531 64.2232 -394.516 GPRESSURE: 48714500 52.5672 84.5765 -33.2378 56.633 -305.741 45.6704 161.418 65.3155 -471.575 PRESSAVG: 48714500 4.56696 -56.0252 13.2827 -56.0252 43.9618 28.0644 13.2827 28.0644 -21.8522 GPRESSAVG: 48714500 3.48225 -56.6713 11.0422 -55.2096 45.4355 29.1015 17.6383 28.486 -21.7649 TIMING: 48714500 CPU: 67556.2, 0.00888965/step Wall: 67556.2, 0.00888965/step, 3.17434 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48714500 1868.0165 10294.6033 6864.5933 71.7647 -67809.2314 -589.2827 0.0000 0.0000 21949.8525 -27349.6838 310.1844 -49299.5363 -27174.5028 309.2121 -266.1353 -241.5829 310462.4487 8.8922 9.0510 WRITING COORDINATES TO DCD FILE AT STEP 48715000 WRITING COORDINATES TO RESTART FILE AT STEP 48715000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48715000 329.391 -72.2236 -52.9714 -72.2236 286.979 -336.681 -52.9714 -336.681 491.566 GPRESSURE: 48715000 357.425 85.1053 -149.502 -223.257 367.258 -305 188.317 -342.437 460.199 PRESSAVG: 48715000 -40.8109 -28.2737 13.74 -28.2737 73.7032 -9.29985 13.74 -9.29985 -26.4239 GPRESSAVG: 48715000 -39.8665 -28.3635 14.3872 -30.0258 72.1936 -8.09035 13.1334 -10.0055 -28.1323 TIMING: 48715000 CPU: 67560.6, 0.00889026/step Wall: 67560.6, 0.00889025/step, 3.17333 hours remaining, 3763.390625 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: 48715000 1895.2436 10293.5734 6855.6743 73.0225 -67956.5018 -411.2774 0.0000 0.0000 21877.9269 -27372.3385 309.1680 -49250.2653 -27195.7697 309.5135 369.3120 394.9608 310613.9408 2.1561 1.3983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48715000 WRITING VELOCITIES TO RESTART FILE AT STEP 48715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48715500 140.623 -190.237 -163.859 -190.237 -369.885 221.798 -163.859 221.798 156.64 GPRESSURE: 48715500 221.624 2.90579 -187.211 -261.144 -468.996 313.957 -144.697 99.2701 167.68 PRESSAVG: 48715500 -39.1119 -68.0542 50.1596 -68.0542 50.633 53.0099 50.1596 53.0099 -8.06805 GPRESSAVG: 48715500 -38.8634 -68.6769 50.9092 -67.8626 47.8969 50.8685 49.8218 52.089 -7.41077 TIMING: 48715500 CPU: 67565.1, 0.0089166/step Wall: 67565.1, 0.0089166/step, 3.18149 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48715500 1916.3452 10458.0000 6816.5465 75.9542 -67514.1750 -868.7954 0.0000 0.0000 21991.9282 -27124.1963 310.7790 -49116.1245 -26951.4161 310.4886 -24.2074 -26.5641 311177.6696 1.1510 0.5409 LDB: ============= START OF LOAD BALANCING ============== 67568.8 LDB: ============== END OF LOAD BALANCING =============== 67568.8 LDB: =============== DONE WITH MIGRATION ================ 67568.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67569.2 LDB: Largest compute 280 load 0.040300 is 13.4% of average load 0.300634 LDB: Average compute 0.011387 is 3.8% of average load 0.300634 LDB: TIME 67569.2 LOAD: AVG 0.300634 MAX 0.3209 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67569.2 LOAD: AVG 0.300634 MAX 0.3209 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67569.2 LOAD: AVG 0.300634 MAX 0.317152 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67569.2 LDB: =============== DONE WITH MIGRATION ================ 67569.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48716000 764.217 101.599 279.841 101.599 -584.349 -79.4414 279.841 -79.4414 426.787 GPRESSURE: 48716000 699.119 -85.3399 196.282 -45.6327 -420.959 -107.324 179.676 -176.227 406.158 PRESSAVG: 48716000 -45.9461 -52.0564 -27.2625 -52.0564 -54.6228 -6.44546 -27.2625 -6.44546 13.8994 GPRESSAVG: 48716000 -48.9151 -51.8686 -26.4763 -54.2004 -53.5485 -8.97678 -26.3589 -4.83072 15.0565 TIMING: 48716000 CPU: 67569.5, 0.00887171/step Wall: 67569.5, 0.00887171/step, 3.16424 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48716000 1886.0265 10307.2694 6831.9278 98.9170 -67641.3787 -661.0874 0.0000 0.0000 21998.4363 -27179.8892 310.8710 -49178.3255 -27003.5508 311.1235 202.2185 228.1058 311106.2904 -28.8898 -29.1357 PRESSURE: 48716500 -3.21833 121.587 219.348 121.587 -79.3351 73.0575 219.348 73.0575 11.4232 GPRESSURE: 48716500 -88.8664 160.309 277.629 2.25941 -45.6902 112.145 389.14 -189.422 89.3079 PRESSAVG: 48716500 16.1991 59.6561 18.9062 59.6561 -9.80097 -13.1003 18.9062 -13.1003 1.05867 GPRESSAVG: 48716500 16.2642 60.2887 21.6931 60.2577 -11.4831 -11.5692 17.7677 -12.8268 0.533331 TIMING: 48716500 CPU: 67573.9, 0.00886924/step Wall: 67573.9, 0.00886924/step, 3.16213 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48716500 1864.4870 10489.8762 6820.6518 78.3933 -67976.7133 -475.9535 0.0000 0.0000 22054.8361 -27144.4224 311.6680 -49199.2585 -26975.5711 310.8686 -23.7101 -15.0829 309481.6691 2.4856 1.7715 PRESSURE: 48717000 -342.328 -110.765 -159.821 -110.765 -243.979 -461.365 -159.821 -461.365 230.07 GPRESSURE: 48717000 -362.68 -149.035 -209.992 58.6035 -190.503 -522.422 -17.9994 -348.51 226.838 PRESSAVG: 48717000 -65.9673 38.585 0.632569 38.585 45.855 16.0403 0.632569 16.0403 26.3814 GPRESSAVG: 48717000 -66.738 37.1744 -0.314007 42.5421 44.7305 16.0164 1.40202 16.3753 28.1577 TIMING: 48717000 CPU: 67578.4, 0.00883216/step Wall: 67578.4, 0.00883217/step, 3.14769 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48717000 1857.9703 10357.3835 6794.6383 89.6464 -67473.4425 -931.3972 0.0000 0.0000 22147.8403 -27157.3611 312.9823 -49305.2013 -26981.4710 311.5460 -118.7457 -108.7816 309712.4318 2.0897 2.0501 LDB: ============= START OF LOAD BALANCING ============== 67583 LDB: ============== END OF LOAD BALANCING =============== 67583 LDB: =============== DONE WITH MIGRATION ================ 67583 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67583.3 LDB: Largest compute 280 load 0.042093 is 14.0% of average load 0.301031 LDB: Average compute 0.011387 is 3.8% of average load 0.301031 LDB: TIME 67583.3 LOAD: AVG 0.301031 MAX 0.3271 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67583.3 LOAD: AVG 0.301031 MAX 0.3271 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67583.3 LOAD: AVG 0.301031 MAX 0.319017 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67583.3 LDB: =============== DONE WITH MIGRATION ================ 67583.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48717500 -583.038 153.144 30.8526 153.144 -27.2127 -289.559 30.8526 -289.559 169.202 GPRESSURE: 48717500 -548.427 80.1672 -3.99955 266.064 56.8794 -232.421 -257.78 -155.255 158.79 PRESSAVG: 48717500 55.8685 25.08 -57.065 25.08 2.9178 -48.728 -57.065 -48.728 48.1887 GPRESSAVG: 48717500 56.0162 25.0885 -57.2376 25.7745 3.41694 -48.3763 -55.2093 -50.5832 48.8034 TIMING: 48717500 CPU: 67582.8, 0.0089447/step Wall: 67582.8, 0.0089447/step, 3.18655 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48717500 1836.7964 10413.0075 6820.3932 87.7318 -67580.5076 -916.6730 0.0000 0.0000 22164.3229 -27174.9288 313.2152 -49339.2517 -26996.6740 310.7563 -147.0162 -110.9194 309340.1822 35.6583 36.0789 PRESSURE: 48718000 262.299 -1.55942 150.613 -1.55942 -210.675 -155.393 150.613 -155.393 124.019 GPRESSURE: 48718000 117.545 181.159 187.044 124.667 -95.2813 -268.741 165.448 95.5459 163.798 PRESSAVG: 48718000 -3.99749 -42.6878 -27.4258 -42.6878 44.6418 24.3252 -27.4258 24.3252 26.2972 GPRESSAVG: 48718000 -4.24418 -40.6224 -26.4176 -40.7563 46.0893 24.2824 -29.1888 27.0631 26.7508 TIMING: 48718000 CPU: 67587.3, 0.00895093/step Wall: 67587.3, 0.00895093/step, 3.18753 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48718000 1851.7545 10499.1916 6812.3172 87.5887 -67620.6498 -737.4732 0.0000 0.0000 21960.8128 -27146.4581 310.3393 -49107.2709 -26984.4231 311.7941 58.5475 62.0204 309990.6899 22.3138 22.8653 PRESSURE: 48718500 251.475 -87.6961 329.611 -87.6961 33.6741 -409.798 329.611 -409.798 36.2888 GPRESSURE: 48718500 263.931 -138.655 341.636 -63.0476 90.8557 -368.862 374.334 -393.04 11.9152 PRESSAVG: 48718500 44.5651 -97.2288 -14.6831 -97.2288 25.4742 1.65671 -14.6831 1.65671 44.209 GPRESSAVG: 48718500 43.3424 -98.511 -13.3957 -99.5765 27.3288 3.07409 -16.637 -1.87317 44.8382 TIMING: 48718500 CPU: 67591.8, 0.00893679/step Wall: 67591.8, 0.00893679/step, 3.18125 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48718500 1876.2811 10332.2356 6786.7341 84.8798 -67892.8309 -520.7873 0.0000 0.0000 22018.0871 -27315.4005 311.1487 -49333.4876 -27142.7405 311.4705 107.1458 122.2339 309709.0929 38.0827 38.5031 LDB: ============= START OF LOAD BALANCING ============== 67597.3 LDB: ============== END OF LOAD BALANCING =============== 67597.3 LDB: =============== DONE WITH MIGRATION ================ 67597.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67597.6 LDB: Largest compute 108 load 0.039382 is 13.2% of average load 0.299019 LDB: Average compute 0.011365 is 3.8% of average load 0.299019 LDB: TIME 67597.6 LOAD: AVG 0.299019 MAX 0.319597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67597.6 LOAD: AVG 0.299019 MAX 0.319597 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67597.6 LOAD: AVG 0.299019 MAX 0.316774 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67597.6 LDB: =============== DONE WITH MIGRATION ================ 67597.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48719000 248.583 -19.1122 -17.6733 -19.1122 7.27246 109.298 -17.6733 109.298 7.66638 GPRESSURE: 48719000 229.834 81.5935 -44.3901 -244.931 20.262 264.291 107.496 -67.9916 0.311162 PRESSAVG: 48719000 13.6063 -39.2239 54.9863 -39.2239 -6.24066 -47.673 54.9863 -47.673 10.1607 GPRESSAVG: 48719000 13.5616 -39.4391 53.3414 -39.7736 -6.93795 -47.5599 53.8722 -46.0092 9.68189 TIMING: 48719000 CPU: 67596.2, 0.00890996/step Wall: 67596.2, 0.00890996/step, 3.17046 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48719000 1895.3020 10368.8414 6831.7835 79.9307 -67673.7009 -600.2153 0.0000 0.0000 22084.9621 -27013.0965 312.0938 -49098.0586 -26840.0286 310.8351 87.8406 83.4691 310283.4491 5.8421 5.4352 PRESSURE: 48719500 434.136 -17.4409 215.83 -17.4409 223.27 -56.3061 215.83 -56.3061 -266.154 GPRESSURE: 48719500 384.111 -8.34491 283.39 70.6899 317.231 116.959 206.116 94.3086 -239.878 PRESSAVG: 48719500 36.6761 19.4456 39.5125 19.4456 -12.9752 13.7007 39.5125 13.7007 -12.2068 GPRESSAVG: 48719500 36.924 19.5197 38.5619 19.707 -12.7383 12.3336 39.3614 12.6426 -10.6941 TIMING: 48719500 CPU: 67600.6, 0.00881534/step Wall: 67600.6, 0.00881534/step, 3.13557 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48719500 1883.5760 10481.8368 6865.8350 87.6270 -67900.2683 -478.9256 0.0000 0.0000 22028.6309 -27031.6883 311.2977 -49060.3192 -26865.8444 311.7945 130.4174 153.8214 311497.3904 3.8314 4.4972 WRITING COORDINATES TO DCD FILE AT STEP 48720000 WRITING COORDINATES TO RESTART FILE AT STEP 48720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48720000 548.3 152.266 154.359 152.266 538.031 -10.5071 154.359 -10.5071 372.587 GPRESSURE: 48720000 700.871 168.93 114.233 177.23 543.284 -82.8544 158.808 -147.902 333.508 PRESSAVG: 48720000 -40.9592 -19.3658 8.17992 -19.3658 43.4971 3.76902 8.17992 3.76902 4.2864 GPRESSAVG: 48720000 -42.0212 -19.9532 8.32948 -19.44 44.3325 3.64423 6.7561 3.82885 4.93252 TIMING: 48720000 CPU: 67605.1, 0.00888714/step Wall: 67605.1, 0.00888714/step, 3.15987 hours remaining, 3763.390625 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: 48720000 1924.5696 10422.4053 6906.0327 85.6233 -67974.6110 -486.4538 0.0000 0.0000 21930.2192 -27192.2145 309.9070 -49122.4337 -27019.5955 311.2375 486.3061 525.8875 308906.9400 2.2748 2.4146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48720000 PRESSURE: 48720500 -237.878 -62.0465 47.6361 -62.0465 -386.035 -71.0802 47.6361 -71.0802 -958.838 GPRESSURE: 48720500 -256.815 121.3 217.573 -161.324 -450.599 -193.468 -52.6473 -64.1392 -870.835 PRESSAVG: 48720500 -5.97886 -22.4703 20.0208 -22.4703 16.817 87.3705 20.0208 87.3705 23.0004 GPRESSAVG: 48720500 -5.33619 -21.6348 19.6699 -24.4552 16.7585 85.9482 20.8462 89.5317 22.7075 TIMING: 48720500 CPU: 67609.5, 0.008842/step Wall: 67609.5, 0.008842/step, 3.14259 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48720500 1872.1623 10382.5519 6820.4761 85.1678 -67626.9909 -982.9382 0.0000 0.0000 22020.4115 -27429.1595 311.1816 -49449.5710 -27253.7114 310.7869 -527.5835 -526.0829 309609.6660 11.2795 11.3766 LDB: ============= START OF LOAD BALANCING ============== 67611.5 LDB: ============== END OF LOAD BALANCING =============== 67611.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67611.5 LDB: ============= START OF LOAD BALANCING ============== 67611.8 LDB: Largest compute 280 load 0.040661 is 13.5% of average load 0.301170 LDB: Average compute 0.011428 is 3.8% of average load 0.301170 LDB: TIME 67611.8 LOAD: AVG 0.30117 MAX 0.324589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67611.8 LOAD: AVG 0.30117 MAX 0.324589 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67611.8 LOAD: AVG 0.30117 MAX 0.318786 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67611.8 LDB: =============== DONE WITH MIGRATION ================ 67611.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48721000 -192.9 377.953 103.443 377.953 192.105 -320.126 103.443 -320.126 -373.052 GPRESSURE: 48721000 -111.812 245.76 166.543 417.689 184.021 -234.3 -36.6984 -190.445 -362.32 PRESSAVG: 48721000 8.4385 10.1158 30.4176 10.1158 -12.5308 -39.3349 30.4176 -39.3349 3.26402 GPRESSAVG: 48721000 8.67139 10.2827 31.9564 12.6662 -10.0911 -39.7917 29.4339 -40.1512 2.96319 TIMING: 48721000 CPU: 67614, 0.00889097/step Wall: 67614, 0.00889097/step, 3.15876 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48721000 1825.4210 10387.6942 6857.3623 82.2496 -67642.9332 -735.4133 0.0000 0.0000 21920.5414 -27305.0780 309.7702 -49225.6194 -27129.5885 310.2416 -124.6156 -96.7036 309999.2340 -0.2761 0.5145 PRESSURE: 48721500 -14.634 -300.045 -418.995 -300.045 319.235 295.49 -418.995 295.49 -837.561 GPRESSURE: 48721500 23.4266 -179.901 -498.508 -327.685 178.366 388.466 -499.86 350.258 -652.09 PRESSAVG: 48721500 -32.9545 -18.9529 11.8633 -18.9529 -9.32378 14.9645 11.8633 14.9645 17.5118 GPRESSAVG: 48721500 -31.6123 -18.9687 11.7641 -20.7686 -9.49862 16.8655 11.7546 16.5192 16.6693 TIMING: 48721500 CPU: 67618.4, 0.008833/step Wall: 67618.4, 0.008833/step, 3.13694 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48721500 1891.9824 10377.9812 6907.1707 86.7997 -67781.2145 -589.8081 0.0000 0.0000 22222.5329 -26884.5557 314.0378 -49107.0886 -26713.5136 311.2104 -177.6533 -150.0994 310943.9613 -8.2555 -8.1472 PRESSURE: 48722000 -152.693 -311.667 -350.505 -311.667 -213.928 -464.375 -350.505 -464.375 -0.248025 GPRESSURE: 48722000 -14.9648 -524.849 -307.693 -135.409 -333.449 -382.495 -347.689 -281.075 88.0897 PRESSAVG: 48722000 -12.5366 -63.7409 41.13 -63.7409 -4.29801 -4.06709 41.13 -4.06709 19.9056 GPRESSAVG: 48722000 -11.5748 -64.6836 40.302 -62.8216 -7.30744 -4.31117 38.5986 -5.28096 20.2304 TIMING: 48722000 CPU: 67622.8, 0.00885017/step Wall: 67622.8, 0.00885017/step, 3.14181 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48722000 1918.7462 10267.5738 6861.3333 83.4204 -67588.1954 -737.7129 0.0000 0.0000 21984.8809 -27209.9536 310.6795 -49194.8346 -27031.6626 311.6669 -122.2897 -86.7748 310350.5060 1.0236 0.4494 LDB: ============= START OF LOAD BALANCING ============== 67625.6 LDB: ============== END OF LOAD BALANCING =============== 67625.6 LDB: =============== DONE WITH MIGRATION ================ 67625.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67626 LDB: Largest compute 108 load 0.041015 is 13.6% of average load 0.301668 LDB: Average compute 0.011411 is 3.8% of average load 0.301668 LDB: TIME 67626 LOAD: AVG 0.301668 MAX 0.324423 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67626 LOAD: AVG 0.301668 MAX 0.324423 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67626 LOAD: AVG 0.301668 MAX 0.31826 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67626 LDB: =============== DONE WITH MIGRATION ================ 67626 Info: useSync: 1 useProxySync: 0 PRESSURE: 48722500 -162.605 160.603 -150.387 160.603 137.675 208.735 -150.387 208.735 27.1152 GPRESSURE: 48722500 -185.108 36.9182 -106.259 73.8752 139.488 196.323 -125.186 218.144 85.4308 PRESSAVG: 48722500 -23.6679 -40.3633 -31.515 -40.3633 26.3276 12.7967 -31.515 12.7967 6.3954 GPRESSAVG: 48722500 -24.5385 -40.5912 -31.957 -41.7538 28.2554 12.115 -32.1232 12.6424 6.14333 TIMING: 48722500 CPU: 67627.2, 0.0088622/step Wall: 67627.2, 0.0088622/step, 3.14485 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48722500 1923.2275 10432.8864 6899.2865 81.7270 -67860.6084 -679.5805 0.0000 0.0000 22061.3331 -27141.7286 311.7598 -49203.0617 -26964.6087 310.7842 0.7284 13.2703 308901.5328 3.0184 3.2867 PRESSURE: 48723000 440.818 -333.877 120.233 -333.877 666.441 -169.522 120.233 -169.522 -74.7487 GPRESSURE: 48723000 356.381 -421.258 28.5889 -206.327 704.103 -134.981 -66.7692 -207.488 -25.4391 PRESSAVG: 48723000 -99.8438 31.8712 -34.1731 31.8712 100.907 7.15159 -34.1731 7.15159 8.54921 GPRESSAVG: 48723000 -100.814 31.5487 -33.3892 33.3461 100.633 9.0242 -35.3439 9.44152 9.45449 TIMING: 48723000 CPU: 67631.7, 0.0088926/step Wall: 67631.7, 0.0088926/step, 3.1544 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48723000 1880.8974 10403.1634 6865.4617 87.3913 -68033.0738 -605.2566 0.0000 0.0000 22096.2152 -27305.2015 312.2528 -49401.4167 -27127.5650 310.2521 344.1701 345.0152 310144.5952 3.2040 3.0911 PRESSURE: 48723500 40.1986 -155.812 53.322 -155.812 -204.351 264.306 53.322 264.306 -5.3129 GPRESSURE: 48723500 64.4445 -272.569 113.516 22.7272 -11.86 174.864 -163.851 341.191 -240.516 PRESSAVG: 48723500 -23.5633 -28.8384 -24.6671 -28.8384 32.7488 -21.5549 -24.6671 -21.5549 24.1698 GPRESSAVG: 48723500 -22.4301 -28.1454 -27.67 -29.6748 33.1961 -21.5329 -24.7238 -24.5303 23.6041 TIMING: 48723500 CPU: 67636.1, 0.00885879/step Wall: 67636.1, 0.0088588/step, 3.14118 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48723500 1910.6339 10388.9685 6855.2520 84.6390 -67872.2646 -571.5605 0.0000 0.0000 21943.9249 -27260.4068 310.1007 -49204.3317 -27100.7910 310.2300 -56.4884 -62.6437 310957.2351 11.1184 11.4567 LDB: ============= START OF LOAD BALANCING ============== 67639.8 LDB: ============== END OF LOAD BALANCING =============== 67639.8 LDB: =============== DONE WITH MIGRATION ================ 67639.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67640.2 LDB: Largest compute 280 load 0.041626 is 13.9% of average load 0.299664 LDB: Average compute 0.011351 is 3.8% of average load 0.299664 LDB: TIME 67640.2 LOAD: AVG 0.299664 MAX 0.325131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67640.2 LOAD: AVG 0.299664 MAX 0.325131 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67640.2 LOAD: AVG 0.299664 MAX 0.317535 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67640.2 LDB: =============== DONE WITH MIGRATION ================ 67640.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48724000 -521.645 -219.464 183.847 -219.464 1223.22 442.271 183.847 442.271 765.229 GPRESSURE: 48724000 -235.784 -279.771 277.827 -137.443 954.712 501.706 243.604 321.655 783.35 PRESSAVG: 48724000 29.8485 -37.1868 36.5179 -37.1868 5.39912 17.956 36.5179 17.956 -34.5981 GPRESSAVG: 48724000 28.4283 -39.442 37.4233 -37.2942 4.29054 18.5052 37.6758 18.9227 -34.643 TIMING: 48724000 CPU: 67640.5, 0.00882135/step Wall: 67640.5, 0.00882135/step, 3.12668 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48724000 1874.2382 10297.3027 6815.2147 95.8846 -67783.2516 -728.4696 0.0000 0.0000 21744.1825 -27684.8986 307.2780 -49429.0810 -27526.6411 309.5957 488.9348 500.7591 310224.0731 0.2165 -0.6414 PRESSURE: 48724500 -313.243 -387.598 137.985 -387.598 201.683 -301.791 137.985 -301.791 -262.632 GPRESSURE: 48724500 -69.1264 -225.477 193.837 -271.342 46.1125 -210.156 346.544 -319.273 -265.892 PRESSAVG: 48724500 2.47068 -44.3306 73.4015 -44.3306 -50.4829 21.8571 73.4015 21.8571 -13.6145 GPRESSAVG: 48724500 3.60801 -41.5729 71.6902 -44.8517 -49.3332 22.1862 75.873 19.1603 -12.7326 TIMING: 48724500 CPU: 67644.9, 0.00885033/step Wall: 67644.9, 0.00885033/step, 3.13572 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48724500 1938.7395 10336.1002 6828.9551 87.5082 -67987.5096 -633.3340 0.0000 0.0000 21998.5555 -27430.9851 310.8727 -49429.5407 -27254.7554 309.0053 -124.7305 -96.3021 309228.1951 -20.5422 -19.4859 PRESSURE: 48725000 -560.978 -218.584 -603.907 -218.584 -81.2172 -100.327 -603.907 -100.327 236.893 GPRESSURE: 48725000 -610.174 -187.999 -515.593 -198.402 48.4616 -52.111 -600.727 -160.989 197.564 PRESSAVG: 48725000 -62.1269 -6.73613 10.0757 -6.73613 58.9829 -18.3755 10.0757 -18.3755 7.56552 GPRESSAVG: 48725000 -64.2746 -7.12464 9.26239 -7.74841 61.1892 -19.9283 8.74684 -15.9032 7.48913 TIMING: 48725000 CPU: 67649.4, 0.00884666/step Wall: 67649.4, 0.00884666/step, 3.13319 hours remaining, 3763.390625 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: 48725000 1926.4742 10213.1333 6829.0307 78.8967 -67613.4652 -873.8304 0.0000 0.0000 21843.1275 -27596.6331 308.6763 -49439.7607 -27421.9273 310.4095 -135.1008 -121.3829 309889.3590 1.4738 1.4679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48725000 WRITING COORDINATES TO DCD FILE AT STEP 48725000 WRITING COORDINATES TO RESTART FILE AT STEP 48725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48725000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 67654 LDB: ============== END OF LOAD BALANCING =============== 67654 LDB: =============== DONE WITH MIGRATION ================ 67654 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67654.3 LDB: Largest compute 2832 load 0.040281 is 13.4% of average load 0.299647 LDB: Average compute 0.011381 is 3.8% of average load 0.299647 LDB: TIME 67654.3 LOAD: AVG 0.299647 MAX 0.32688 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67654.3 LOAD: AVG 0.299647 MAX 0.32688 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67654.3 LOAD: AVG 0.299647 MAX 0.316731 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67654.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67654.3 PRESSURE: 48725500 -732.254 57.5014 -16.961 57.5014 89.4627 -343.688 -16.961 -343.688 309.538 GPRESSURE: 48725500 -505.871 111.559 211.135 84.806 10.2746 -317.909 -120.38 -473.456 239.155 PRESSAVG: 48725500 -23.2508 -58.2143 48.4681 -58.2143 81.0927 6.61512 48.4681 6.61512 8.61293 GPRESSAVG: 48725500 -23.4607 -59.8016 48.6881 -59.4697 80.4872 8.6535 49.7073 6.36134 11.2782 TIMING: 48725500 CPU: 67653.8, 0.00887745/step Wall: 67653.8, 0.00887745/step, 3.14286 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48725500 1830.8149 10274.1090 6806.2370 85.4606 -68058.7478 -541.5268 0.0000 0.0000 21890.3120 -27713.3410 309.3431 -49603.6530 -27541.2503 308.2708 -111.0844 -85.4802 310814.5626 22.1516 22.7682 PRESSURE: 48726000 -619.239 -40.7537 132.873 -40.7537 -382.19 59.9823 132.873 59.9823 289.965 GPRESSURE: 48726000 -501.774 110.781 68.1963 -139.398 -207.907 -63.53 269.086 113.014 -6.1578 PRESSAVG: 48726000 -12.999 -45.9892 -29.9933 -45.9892 -0.284594 -27.5677 -29.9933 -27.5677 15.498 GPRESSAVG: 48726000 -13.5248 -45.9443 -26.964 -44.5022 2.13309 -29.2072 -30.6795 -25.8313 16.9798 TIMING: 48726000 CPU: 67658.2, 0.00879537/step Wall: 67658.2, 0.00879538/step, 3.11259 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48726000 1835.4889 10309.3603 6898.0493 78.5419 -67970.8298 -496.1113 0.0000 0.0000 21669.6854 -27675.8153 306.2253 -49345.5007 -27508.5297 307.9715 -237.1546 -238.6129 311249.7067 0.7381 1.8627 PRESSURE: 48726500 -886.235 -359.789 -273.364 -359.789 -288.849 182.33 -273.364 182.33 395.111 GPRESSURE: 48726500 -777.447 -265.759 -102.994 -334.539 -326.08 55.4158 -219.624 271.393 377.76 PRESSAVG: 48726500 -39.0382 -30.2276 -8.94183 -30.2276 15.561 -19.6992 -8.94183 -19.6992 -26.7086 GPRESSAVG: 48726500 -38.9705 -29.8379 -6.97018 -31.5696 13.9256 -18.4451 -9.39325 -18.7813 -26.6312 TIMING: 48726500 CPU: 67662.6, 0.008804/step Wall: 67662.6, 0.008804/step, 3.11442 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48726500 1865.2942 10292.7879 6852.5912 92.6371 -67572.4304 -821.8798 0.0000 0.0000 21840.6516 -27450.3482 308.6413 -49290.9999 -27276.3425 308.7372 -259.9907 -241.9222 311221.5364 -16.7286 -17.2253 LDB: ============= START OF LOAD BALANCING ============== 67668.1 LDB: ============== END OF LOAD BALANCING =============== 67668.1 LDB: =============== DONE WITH MIGRATION ================ 67668.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67668.4 LDB: Largest compute 280 load 0.039290 is 13.1% of average load 0.299617 LDB: Average compute 0.011352 is 3.8% of average load 0.299617 LDB: TIME 67668.4 LOAD: AVG 0.299617 MAX 0.321722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67668.4 LOAD: AVG 0.299617 MAX 0.321722 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67668.4 LOAD: AVG 0.299617 MAX 0.317294 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67668.4 LDB: =============== DONE WITH MIGRATION ================ 67668.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48727000 381.28 182.698 -168.545 182.698 330.037 100.212 -168.545 100.212 407.099 GPRESSURE: 48727000 312.37 22.8708 4.00502 133.841 322.858 38.3019 -191.233 -72.0171 540.821 PRESSAVG: 48727000 -31.7319 -29.3074 -11.2992 -29.3074 48.0814 7.53 -11.2992 7.53 -10.2106 GPRESSAVG: 48727000 -30.061 -31.0367 -10.8352 -29.3086 48.9266 6.93811 -8.74226 6.60598 -8.5308 TIMING: 48727000 CPU: 67667, 0.00885383/step Wall: 67667, 0.00885383/step, 3.13081 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48727000 1893.8639 10456.1055 6848.9681 91.7261 -67824.6200 -530.0564 0.0000 0.0000 21929.1738 -27134.8390 309.8922 -49064.0128 -26967.1384 309.8158 372.8051 392.0164 310107.8841 2.0463 3.4450 PRESSURE: 48727500 501.144 -636.997 87.9423 -636.997 593.916 334.896 87.9423 334.896 -109.672 GPRESSURE: 48727500 527.839 -677.477 135.773 -583.88 602.965 252.7 -0.179841 313.87 -168.654 PRESSAVG: 48727500 -101.438 -47.344 56.3074 -47.344 40.4192 24.8769 56.3074 24.8769 -22.5095 GPRESSAVG: 48727500 -100.981 -45.4046 54.1461 -44.7261 42.3355 25.9665 55.9943 23.0841 -24.1086 TIMING: 48727500 CPU: 67671.4, 0.00882977/step Wall: 67671.4, 0.00882977/step, 3.12108 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48727500 1830.9845 10419.6296 6828.0084 87.9786 -67820.3196 -579.7550 0.0000 0.0000 22261.7038 -26971.7698 314.5914 -49233.4736 -26796.5588 311.1683 328.4629 320.7170 311418.2057 -27.8427 -27.5846 PRESSURE: 48728000 -689.109 -86.2981 345.226 -86.2981 -76.0986 44.4016 345.226 44.4016 15.1217 GPRESSURE: 48728000 -547.963 52.0411 361.691 -51.579 -250.051 25.6854 170.568 -1.54364 26.1611 PRESSAVG: 48728000 -39.5893 -51.5036 47.7061 -51.5036 -2.16412 6.85023 47.7061 6.85023 -1.36282 GPRESSAVG: 48728000 -39.3562 -52.5406 50.6604 -52.4934 -3.74625 6.16646 46.9003 7.13897 -0.762523 TIMING: 48728000 CPU: 67675.9, 0.00886539/step Wall: 67675.9, 0.00886539/step, 3.13244 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48728000 1901.5115 10316.7128 6797.3657 74.4677 -67534.8949 -773.7637 0.0000 0.0000 22138.8183 -27079.7828 312.8548 -49218.6010 -26905.2274 312.3418 -250.0287 -257.2843 310754.0798 -14.3721 -14.6216 PRESSURE: 48728500 75.6883 159.089 -184.117 159.089 453.811 -140.794 -184.117 -140.794 174.924 GPRESSURE: 48728500 14.4051 100.734 -391.305 281.57 454.026 -163.65 -85.9138 -154.443 297.987 PRESSAVG: 48728500 -9.50069 -62.8902 18.8826 -62.8902 2.73836 39.8852 18.8826 39.8852 -9.36646 GPRESSAVG: 48728500 -10.8682 -64.462 17.604 -62.9198 6.1179 37.8613 19.1759 39.6697 -9.27203 TIMING: 48728500 CPU: 67680.3, 0.00879916/step Wall: 67680.3, 0.00879916/step, 3.10782 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48728500 1914.2922 10333.1034 6823.2982 88.1503 -67677.4718 -594.8071 0.0000 0.0000 22090.1498 -27023.2850 312.1671 -49113.4348 -26854.9750 311.6561 234.8076 255.4725 309974.1242 -5.3763 -4.6741 LDB: ============= START OF LOAD BALANCING ============== 67682.2 LDB: ============== END OF LOAD BALANCING =============== 67682.2 LDB: =============== DONE WITH MIGRATION ================ 67682.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67682.6 LDB: Largest compute 2482 load 0.038834 is 12.9% of average load 0.300159 LDB: Average compute 0.011416 is 3.8% of average load 0.300159 LDB: TIME 67682.6 LOAD: AVG 0.300159 MAX 0.326467 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67682.6 LOAD: AVG 0.300159 MAX 0.326467 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67682.6 LOAD: AVG 0.300159 MAX 0.317527 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67682.6 LDB: =============== DONE WITH MIGRATION ================ 67682.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48729000 103.451 -185.927 -323.067 -185.927 -340.659 -155.382 -323.067 -155.382 -340.296 GPRESSURE: 48729000 101.778 -31.5957 -262.536 -246.848 -408.07 -139.291 -381.116 25.5739 -151.651 PRESSAVG: 48729000 26.3541 -52.6208 -19.6433 -52.6208 60.1737 -13.6235 -19.6433 -13.6235 12.897 GPRESSAVG: 48729000 27.8355 -52.9646 -19.0214 -51.2895 58.9085 -14.321 -17.3561 -11.3315 12.4051 TIMING: 48729000 CPU: 67684.7, 0.00891247/step Wall: 67684.7, 0.00891247/step, 3.1466 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48729000 1883.5088 10522.3402 6810.8983 82.8205 -67801.1838 -805.6982 0.0000 0.0000 22154.3515 -27152.9626 313.0743 -49307.3141 -26991.5776 311.9879 -192.5011 -152.6478 309900.7772 33.1416 33.0497 PRESSURE: 48729500 60.2501 224.056 132.92 224.056 750.546 138.193 132.92 138.193 525.743 GPRESSURE: 48729500 267.481 30.2722 265.039 228.942 605.508 202.288 174.922 -5.2954 485.42 PRESSAVG: 48729500 -2.73245 -73.4815 -43.1908 -73.4815 36.4171 -34.0284 -43.1908 -34.0284 -30.8859 GPRESSAVG: 48729500 -3.22039 -73.1592 -43.2362 -73.4672 35.8952 -32.7912 -44.3859 -33.3446 -29.0295 TIMING: 48729500 CPU: 67689.2, 0.00893612/step Wall: 67689.2, 0.00893611/step, 3.1537 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48729500 1899.6315 10507.2475 6842.7755 88.8470 -67907.8574 -584.8419 0.0000 0.0000 21974.4286 -27179.7692 310.5317 -49154.1978 -27007.6682 312.3496 445.5131 452.8030 310742.0126 0.9329 1.2151 WRITING COORDINATES TO DCD FILE AT STEP 48730000 WRITING COORDINATES TO RESTART FILE AT STEP 48730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48730000 70.6102 34.9785 437.171 34.9785 -43.1048 -114.402 437.171 -114.402 -333.057 GPRESSURE: 48730000 111.446 -26.8098 417.432 187.143 -94.4886 4.92429 259.009 -92.067 -242.282 PRESSAVG: 48730000 -36.2472 -21.9194 -29.5248 -21.9194 -5.9132 3.75579 -29.5248 3.75579 -4.53305 GPRESSAVG: 48730000 -34.1525 -19.7377 -28.1278 -20.2259 -6.31707 3.09013 -29.9302 3.31018 -5.12243 TIMING: 48730000 CPU: 67693.6, 0.00888801/step Wall: 67693.6, 0.00888801/step, 3.13549 hours remaining, 3763.390625 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: 48730000 1932.4265 10317.9734 6797.1543 76.3458 -67859.4942 -651.1817 0.0000 0.0000 21885.3195 -27501.4563 309.2725 -49386.7758 -27323.9633 310.9589 -101.8505 -75.1080 309423.5092 -15.5645 -15.1973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48730000 LDB: ============= START OF LOAD BALANCING ============== 67696.5 LDB: ============== END OF LOAD BALANCING =============== 67696.5 LDB: =============== DONE WITH MIGRATION ================ 67696.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67696.8 LDB: Largest compute 280 load 0.042000 is 14.0% of average load 0.300312 LDB: Average compute 0.011392 is 3.8% of average load 0.300312 LDB: TIME 67696.8 LOAD: AVG 0.300312 MAX 0.326674 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67696.8 LOAD: AVG 0.300312 MAX 0.326674 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67696.8 LOAD: AVG 0.300312 MAX 0.318079 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67696.8 LDB: =============== DONE WITH MIGRATION ================ 67696.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48730500 387.508 94.3627 176.72 94.3627 -515.514 172.542 176.72 172.542 -401.043 GPRESSURE: 48730500 294.273 117.711 199.278 58.7636 -434.552 -60.4949 13.4128 277.73 -321.733 PRESSAVG: 48730500 26.6617 -29.6214 9.17958 -29.6214 51.8262 36.7426 9.17958 36.7426 -6.61075 GPRESSAVG: 48730500 25.0928 -30.2287 9.58174 -30.0098 50.2871 37.5369 8.64402 36.3427 -7.75466 TIMING: 48730500 CPU: 67698.1, 0.00886058/step Wall: 67698.1, 0.00886058/step, 3.12458 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48730500 1833.2300 10404.1227 6809.0741 75.1349 -67934.0674 -686.4809 0.0000 0.0000 21981.0290 -27517.9575 310.6250 -49498.9865 -27345.0690 310.3171 -176.3498 -154.0041 310616.7443 23.9591 22.5418 PRESSURE: 48731000 17.328 -111.88 -313.502 -111.88 389.473 33.4532 -313.502 33.4532 -106.118 GPRESSURE: 48731000 4.60673 -107.649 -303.714 -140.155 233.629 31.7987 -237.748 144.582 147.094 PRESSAVG: 48731000 20.0871 -3.16093 26.5275 -3.16093 -26.306 -1.77433 26.5275 -1.77433 -0.834185 GPRESSAVG: 48731000 20.7166 -4.38283 27.1968 -2.91968 -27.0446 -3.37264 26.4273 -2.20566 -2.17746 TIMING: 48731000 CPU: 67702.5, 0.00884221/step Wall: 67702.5, 0.00884221/step, 3.11688 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48731000 1852.1509 10298.7749 6881.4262 93.7157 -67873.8161 -641.1102 0.0000 0.0000 22015.1390 -27373.7195 311.1070 -49388.8585 -27198.4381 310.0328 100.2278 128.4435 309639.0301 -2.3510 -2.8352 PRESSURE: 48731500 287.733 -567.275 -140.218 -567.275 -669.518 95.255 -140.218 95.255 655.987 GPRESSURE: 48731500 201.914 -542.701 -152.481 -278.08 -519.164 242.828 100.17 70.0387 640.892 PRESSAVG: 48731500 -2.84807 -45.6444 -7.59849 -45.6444 50.8972 31.7102 -7.59849 31.7102 8.76285 GPRESSAVG: 48731500 -4.8841 -43.6486 -9.2399 -45.9693 50.7877 32.9147 -8.25384 31.6707 9.17754 TIMING: 48731500 CPU: 67706.9, 0.00882524/step Wall: 67706.9, 0.00882524/step, 3.10967 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48731500 1936.4294 10459.5293 6820.0959 81.5870 -68076.1971 -581.4955 0.0000 0.0000 22049.1798 -27310.8712 311.5881 -49360.0510 -27156.1156 310.1138 91.4009 107.8805 310255.3901 18.9373 18.3604 LDB: ============= START OF LOAD BALANCING ============== 67710.6 LDB: ============== END OF LOAD BALANCING =============== 67710.6 LDB: =============== DONE WITH MIGRATION ================ 67710.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67711 LDB: Largest compute 280 load 0.040520 is 13.5% of average load 0.299790 LDB: Average compute 0.011383 is 3.8% of average load 0.299790 LDB: TIME 67711 LOAD: AVG 0.29979 MAX 0.323611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67711 LOAD: AVG 0.29979 MAX 0.323611 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67711 LOAD: AVG 0.29979 MAX 0.316644 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67711 LDB: =============== DONE WITH MIGRATION ================ 67711 Info: useSync: 1 useProxySync: 0 PRESSURE: 48732000 741.999 -121.129 -222.523 -121.129 -230.611 -35.0637 -222.523 -35.0637 824.636 GPRESSURE: 48732000 769.856 -61.238 -386.927 -49.9362 -127.519 -18.1648 -78.6949 26.312 756.671 PRESSAVG: 48732000 10.851 -42.5346 -34.7539 -42.5346 33.4462 31.9407 -34.7539 31.9407 13.3403 GPRESSAVG: 48732000 11.0073 -43.0695 -34.6365 -42.8033 31.9824 31.3903 -34.2927 31.818 11.9741 TIMING: 48732000 CPU: 67711.4, 0.00890648/step Wall: 67711.4, 0.00890648/step, 3.13706 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48732000 1852.2883 10317.6631 6870.1071 88.3034 -68233.1383 -459.2763 0.0000 0.0000 21822.9362 -27741.1165 308.3909 -49564.0527 -27570.3662 309.7624 445.3415 466.3358 310235.3820 19.2125 18.3213 PRESSURE: 48732500 123.223 439.006 -237.295 439.006 405.496 -0.570989 -237.295 -0.570989 288.892 GPRESSURE: 48732500 157.655 411.264 -267.185 197.844 497.072 -36.8638 -5.17099 10.8961 226.253 PRESSAVG: 48732500 -55.4324 -8.93552 -30.5214 -8.93552 -2.10529 -37.1755 -30.5214 -37.1755 -19.91 GPRESSAVG: 48732500 -53.3194 -8.97412 -29.0045 -9.23918 -2.16839 -37.5258 -30.9369 -38.1359 -20.4843 TIMING: 48732500 CPU: 67715.8, 0.00882818/step Wall: 67715.8, 0.00882818/step, 3.10826 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48732500 1859.0325 10287.9420 6785.9545 84.0488 -67787.6539 -645.6830 0.0000 0.0000 21988.3213 -27428.0380 310.7281 -49416.3593 -27253.5787 308.7072 272.5369 293.6601 312178.5998 -25.8159 -25.3240 PRESSURE: 48733000 105.335 -161.024 -460.178 -161.024 -388.358 -98.1522 -460.178 -98.1522 -701.583 GPRESSURE: 48733000 97.2768 3.01495 -429.196 -73.5844 -249.767 -0.600941 -581.259 -79.8231 -809.202 PRESSAVG: 48733000 -41.0974 -54.1605 -49.6181 -54.1605 4.2321 21.5292 -49.6181 21.5292 3.59342 GPRESSAVG: 48733000 -43.1091 -52.3786 -50.731 -53.545 4.09442 20.3252 -50.2989 22.936 4.27733 TIMING: 48733000 CPU: 67720.2, 0.00882208/step Wall: 67720.2, 0.00882208/step, 3.10488 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48733000 1935.1970 10326.3991 6813.9538 83.5168 -67618.9001 -795.4704 0.0000 0.0000 21777.7364 -27477.5672 307.7522 -49255.3037 -27299.9087 309.4754 -328.2018 -320.5641 311326.7123 -11.0906 -11.5791 LDB: ============= START OF LOAD BALANCING ============== 67724.8 LDB: ============== END OF LOAD BALANCING =============== 67724.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67724.8 LDB: ============= START OF LOAD BALANCING ============== 67725.2 LDB: Largest compute 114 load 0.040041 is 13.3% of average load 0.301061 LDB: Average compute 0.011404 is 3.8% of average load 0.301061 LDB: TIME 67725.2 LOAD: AVG 0.301061 MAX 0.325894 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67725.2 LOAD: AVG 0.301061 MAX 0.325894 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67725.2 LOAD: AVG 0.301061 MAX 0.318797 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67725.2 LDB: =============== DONE WITH MIGRATION ================ 67725.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48733500 -350.665 233.533 293.306 233.533 -337.983 40.5672 293.306 40.5672 -189.95 GPRESSURE: 48733500 -432.242 68.0186 223.145 289.083 -267.569 99.5281 284.618 -111.271 -178.104 PRESSAVG: 48733500 -4.48003 -18.9764 15.1988 -18.9764 -12.5217 1.5289 15.1988 1.5289 10.8947 GPRESSAVG: 48733500 -4.89504 -20.2843 16.6822 -19.6169 -10.9637 2.24947 18.4249 -3.22959 11.0318 TIMING: 48733500 CPU: 67724.6, 0.00889499/step Wall: 67724.6, 0.00889499/step, 3.12931 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48733500 1862.0017 10507.3512 6866.4002 84.6271 -67779.4065 -696.4532 0.0000 0.0000 21868.0033 -27287.4762 309.0278 -49155.4795 -27118.2745 310.3410 -292.8658 -292.6380 310330.8215 -2.0357 -1.6090 PRESSURE: 48734000 -143.574 109.644 222.234 109.644 -226.557 -355.044 222.234 -355.044 100.645 GPRESSURE: 48734000 -217.036 4.86217 256.075 140.513 -182.002 -382.676 224.616 -416.732 161.291 PRESSAVG: 48734000 55.8574 6.95037 51.7239 6.95037 -27.1684 -36.2872 51.7239 -36.2872 -13.337 GPRESSAVG: 48734000 55.1108 7.54411 50.7253 7.08503 -29.1669 -34.7364 50.2136 -33.9782 -13.4794 TIMING: 48734000 CPU: 67729, 0.00881566/step Wall: 67729, 0.00881566/step, 3.10017 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48734000 1912.7288 10382.5687 6806.7584 88.5748 -67612.0553 -692.3192 0.0000 0.0000 22075.9611 -27037.7827 311.9666 -49113.7438 -26859.7080 311.0460 -89.8286 -79.2488 311299.1749 5.1173 4.1548 PRESSURE: 48734500 -305.501 227.836 21.6405 227.836 -210.477 26.1423 21.6405 26.1423 -364.711 GPRESSURE: 48734500 -298.23 132.725 -38.2709 213.605 -322.62 185.72 -78.569 83.0066 -182.027 PRESSAVG: 48734500 -76.4455 -47.6847 32.6088 -47.6847 10.6651 41.6416 32.6088 41.6416 21.6274 GPRESSAVG: 48734500 -74.6588 -46.7431 31.0436 -48.5853 12.0404 41.9651 33.0346 42.1622 20.4514 TIMING: 48734500 CPU: 67733.4, 0.00878412/step Wall: 67733.4, 0.00878412/step, 3.08786 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48734500 1927.4958 10318.4557 6890.9147 80.5967 -67836.6056 -709.4010 0.0000 0.0000 21875.2739 -27453.2698 309.1305 -49328.5437 -27282.5374 310.2477 -293.5632 -267.6255 311649.1533 -14.7177 -14.0557 LDB: ============= START OF LOAD BALANCING ============== 67738.9 LDB: ============== END OF LOAD BALANCING =============== 67738.9 LDB: =============== DONE WITH MIGRATION ================ 67738.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67739.2 LDB: Largest compute 280 load 0.042034 is 14.0% of average load 0.300151 LDB: Average compute 0.011357 is 3.8% of average load 0.300151 LDB: TIME 67739.2 LOAD: AVG 0.300151 MAX 0.321936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67739.2 LOAD: AVG 0.300151 MAX 0.321936 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67739.2 LOAD: AVG 0.300151 MAX 0.316903 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67739.3 LDB: =============== DONE WITH MIGRATION ================ 67739.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48735000 WRITING COORDINATES TO RESTART FILE AT STEP 48735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48735000 -304.898 -172.05 134.656 -172.05 81.9057 72.2031 134.656 72.2031 -788.285 GPRESSURE: 48735000 -110.854 -115.554 19.2552 -241.513 -49.4601 95.2215 -24.2506 7.98105 -742.443 PRESSAVG: 48735000 -40.6663 -10.308 -14.1362 -10.308 29.6743 10.8127 -14.1362 10.8127 -16.5413 GPRESSAVG: 48735000 -39.1259 -8.10037 -12.7894 -11.246 29.4637 12.1053 -15.8622 9.96727 -15.3909 TIMING: 48735000 CPU: 67737.8, 0.00882969/step Wall: 67737.8, 0.00882969/step, 3.10266 hours remaining, 3763.390625 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: 48735000 1843.9966 10280.7773 6808.3125 78.1859 -67728.6675 -785.3434 0.0000 0.0000 21842.5928 -27660.1457 308.6687 -49502.7385 -27491.2128 308.4067 -337.0922 -300.9191 310749.1402 -9.1778 -8.3510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48735000 WRITING VELOCITIES TO RESTART FILE AT STEP 48735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48735500 -255.95 177.237 -119.615 177.237 2.80757 -236.55 -119.615 -236.55 259.843 GPRESSURE: 48735500 -179.945 162.269 -157.18 86.4998 98.1891 -215.895 -236.644 -125.253 138.41 PRESSAVG: 48735500 -54.2016 53.9523 -17.5307 53.9523 21.6947 12.7558 -17.5307 12.7558 22.3734 GPRESSAVG: 48735500 -54.4837 54.2847 -17.0315 55.1961 22.9695 12.7291 -16.5349 13.6497 22.0166 TIMING: 48735500 CPU: 67742.3, 0.00881888/step Wall: 67742.3, 0.00881888/step, 3.09763 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48735500 1791.8691 10333.8093 6832.2453 86.7747 -68025.3083 -540.6407 0.0000 0.0000 21862.4576 -27658.7930 308.9494 -49521.2507 -27485.8906 307.5804 2.2335 18.8848 311975.2593 -3.3779 -3.1659 PRESSURE: 48736000 -511.074 -76.815 253.614 -76.815 -334.273 -241.638 253.614 -241.638 -86.0715 GPRESSURE: 48736000 -476.291 3.65418 168.557 -55.0025 -204.097 -229.533 157.748 -90.392 -239.399 PRESSAVG: 48736000 -19.4836 -6.36433 43.9504 -6.36433 25.8445 -55.2947 43.9504 -55.2947 -10.2523 GPRESSAVG: 48736000 -20.2304 -4.52919 42.2555 -5.73841 27.7165 -54.6484 44.1437 -53.9913 -8.66299 TIMING: 48736000 CPU: 67746.7, 0.00884221/step Wall: 67746.7, 0.00884221/step, 3.1046 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48736000 1915.6486 10293.5767 6867.8061 85.9904 -67688.6175 -874.7563 0.0000 0.0000 21990.2633 -27410.0888 310.7555 -49400.3520 -27239.2933 308.1475 -310.4727 -306.5957 310159.7195 -1.2971 -0.3923 PRESSURE: 48736500 139.406 65.6338 -268.587 65.6338 284.779 -123.379 -268.587 -123.379 307.811 GPRESSURE: 48736500 146.204 39.4425 -179.688 25.5187 243.613 -203.151 -232.712 -98.9223 406.012 PRESSAVG: 48736500 -35.3042 34.189 -50.0437 34.189 52.0116 -31.8237 -50.0437 -31.8237 11.6841 GPRESSAVG: 48736500 -36.1519 33.5188 -52.9265 33.3655 52.8612 -30.6721 -49.7316 -32.422 10.578 TIMING: 48736500 CPU: 67751.1, 0.00887884/step Wall: 67751.1, 0.00887884/step, 3.11622 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48736500 1940.6159 10275.6611 6903.7487 90.0782 -67794.6369 -575.3176 0.0000 0.0000 21838.7431 -27321.1075 308.6143 -49159.8506 -27145.4389 309.6279 243.9983 265.2760 309866.7126 9.4638 9.0957 LDB: ============= START OF LOAD BALANCING ============== 67753.1 LDB: ============== END OF LOAD BALANCING =============== 67753.1 LDB: =============== DONE WITH MIGRATION ================ 67753.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67753.4 LDB: Largest compute 280 load 0.042168 is 14.1% of average load 0.300059 LDB: Average compute 0.011363 is 3.8% of average load 0.300059 LDB: TIME 67753.4 LOAD: AVG 0.300059 MAX 0.324427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67753.4 LOAD: AVG 0.300059 MAX 0.324427 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67753.4 LOAD: AVG 0.300059 MAX 0.317626 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67753.4 LDB: =============== DONE WITH MIGRATION ================ 67753.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48737000 -133.97 -28.4388 -238.279 -28.4388 -296.196 29.8934 -238.279 29.8934 224.798 GPRESSURE: 48737000 -185.623 -100.582 -139.216 37.4424 -180.776 113.145 -78.7621 25.5832 218.539 PRESSAVG: 48737000 -51.6833 -19.1145 25.4748 -19.1145 68.3662 -8.64507 25.4748 -8.64507 1.12595 GPRESSAVG: 48737000 -53.2155 -19.6014 26.8532 -16.9787 68.1981 -9.79907 23.2698 -8.75149 2.23958 TIMING: 48737000 CPU: 67755.6, 0.00892257/step Wall: 67755.6, 0.00892257/step, 3.13034 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48737000 1873.1864 10324.4143 6856.1672 75.2351 -67885.9492 -527.4311 0.0000 0.0000 22069.9401 -27214.4372 311.8815 -49284.3773 -27037.3473 310.7495 -68.4560 -49.2867 310187.1930 5.9363 5.7407 PRESSURE: 48737500 113.139 306.014 176.637 306.014 -149.399 -335.99 176.637 -335.99 -332.108 GPRESSURE: 48737500 -27.1401 287.515 -61.7111 55.7077 -187.509 -214.885 69.1008 -290.888 -97.5548 PRESSAVG: 48737500 48.4326 -25.559 30.8075 -25.559 25.2714 8.54459 30.8075 8.54459 40.5874 GPRESSAVG: 48737500 48.5446 -25.1826 29.7616 -27.409 23.9549 8.79917 30.5716 10.6129 38.709 TIMING: 48737500 CPU: 67760, 0.00885174/step Wall: 67760, 0.00885174/step, 3.10426 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48737500 1837.3610 10456.9802 6829.4036 74.1890 -67826.3669 -621.7407 0.0000 0.0000 22150.4461 -27099.7278 313.0191 -49250.1739 -26923.1302 311.3657 -122.7894 -104.0681 311129.9424 38.0971 37.0695 PRESSURE: 48738000 -361.671 166.81 491.911 166.81 158.639 158.013 491.911 158.013 -516.577 GPRESSURE: 48738000 -329.167 75.8773 428.491 294.965 77.9455 141.641 430.8 90.3039 -406.111 PRESSAVG: 48738000 35.6664 1.15117 7.1924 1.15117 -30.6917 -1.85506 7.1924 -1.85506 2.36054 GPRESSAVG: 48738000 36.1097 1.13352 7.39368 1.02701 -30.6186 -3.55267 6.68126 -1.85643 4.10182 TIMING: 48738000 CPU: 67764.5, 0.00891781/step Wall: 67764.5, 0.00891781/step, 3.12619 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48738000 1863.5819 10435.0103 6856.2023 88.3769 -67818.9045 -599.9358 0.0000 0.0000 21760.8878 -27414.7809 307.5141 -49175.6688 -27243.1656 309.6788 -239.8698 -219.1108 311911.4267 2.4451 3.1976 LDB: ============= START OF LOAD BALANCING ============== 67767.3 LDB: ============== END OF LOAD BALANCING =============== 67767.3 LDB: =============== DONE WITH MIGRATION ================ 67767.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67767.7 LDB: Largest compute 280 load 0.041006 is 13.7% of average load 0.300373 LDB: Average compute 0.011383 is 3.8% of average load 0.300373 LDB: TIME 67767.7 LOAD: AVG 0.300373 MAX 0.326806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67767.7 LOAD: AVG 0.300373 MAX 0.326806 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67767.7 LOAD: AVG 0.300373 MAX 0.317621 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67767.7 LDB: =============== DONE WITH MIGRATION ================ 67767.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48738500 55.5829 314.378 3.62472 314.378 -393.283 422.208 3.62472 422.208 -1.22009 GPRESSURE: 48738500 49.7839 180.022 -76.4554 133.699 -240.78 378.108 -160.184 298.857 -121.48 PRESSAVG: 48738500 -11.6605 12.1298 -54.7892 12.1298 -27.3304 -11.8767 -54.7892 -11.8767 4.69389 GPRESSAVG: 48738500 -10.7588 11.2537 -56.5766 13.0788 -27.2646 -11.3631 -51.9949 -16.0857 4.50469 TIMING: 48738500 CPU: 67768.9, 0.00896853/step Wall: 67768.9, 0.00896853/step, 3.14272 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48738500 1908.9712 10442.6605 6939.1811 91.2209 -67898.2454 -583.0674 0.0000 0.0000 21786.7357 -27312.5433 307.8794 -49099.2790 -27152.2413 310.0919 -112.9734 -104.1585 311392.7307 -11.4323 -11.1729 PRESSURE: 48739000 261.272 -61.0105 320.551 -61.0105 181.941 -42.956 320.551 -42.956 147.277 GPRESSURE: 48739000 153.918 -230.936 338.039 8.76399 321.37 36.2588 238.801 -286.343 234.167 PRESSAVG: 48739000 -34.9625 -20.9128 39.961 -20.9128 -51.2627 -49.2006 39.961 -49.2006 -53.1843 GPRESSAVG: 48739000 -36.6379 -23.6516 39.8244 -19.9779 -49.5166 -49.6824 40.1356 -48.6631 -53.8058 TIMING: 48739000 CPU: 67773.4, 0.00881816/step Wall: 67773.4, 0.00881816/step, 3.0888 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48739000 1877.8231 10329.9526 6919.0732 87.9163 -67779.4979 -674.5386 0.0000 0.0000 21865.5767 -27373.6947 308.9935 -49239.2714 -27196.1449 309.5934 196.8299 236.4852 311417.2425 -46.4698 -46.6534 PRESSURE: 48739500 -293.055 -182.405 -263.96 -182.405 -441.641 -185.107 -263.96 -185.107 -118.085 GPRESSURE: 48739500 -270.489 -108.971 -109.196 -94.7934 -355.507 -211.021 -303.511 -135.178 -167.4 PRESSAVG: 48739500 -32.2268 39.3573 10.7138 39.3573 54.1409 -11.1206 10.7138 -11.1206 17.7045 GPRESSAVG: 48739500 -32.7297 38.9001 10.3897 41.9072 53.8623 -9.98056 10.0487 -9.77252 16.1276 TIMING: 48739500 CPU: 67777.8, 0.00881621/step Wall: 67777.8, 0.00881622/step, 3.0869 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48739500 1897.8502 10435.5589 6942.3892 92.4123 -67947.2638 -555.7156 0.0000 0.0000 21787.3350 -27347.4338 307.8878 -49134.7689 -27175.4729 309.0355 -284.2601 -264.4656 311173.3733 13.2062 12.4201 LDB: ============= START OF LOAD BALANCING ============== 67781.5 LDB: ============== END OF LOAD BALANCING =============== 67781.5 LDB: =============== DONE WITH MIGRATION ================ 67781.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67781.8 LDB: Largest compute 280 load 0.044034 is 14.7% of average load 0.299704 LDB: Average compute 0.011330 is 3.8% of average load 0.299704 LDB: TIME 67781.8 LOAD: AVG 0.299704 MAX 0.33055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67781.8 LOAD: AVG 0.299704 MAX 0.33055 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67781.8 LOAD: AVG 0.299704 MAX 0.31756 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67781.8 LDB: =============== DONE WITH MIGRATION ================ 67781.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48740000 WRITING COORDINATES TO RESTART FILE AT STEP 48740000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48740000 258.569 -110.958 44.1025 -110.958 283.792 -428.987 44.1025 -428.987 325.102 GPRESSURE: 48740000 287.847 -205.518 -38.9047 -329.908 404.899 -307.793 109.332 -241.901 224.881 PRESSAVG: 48740000 -69.3607 -28.6843 -17.5013 -28.6843 60.3831 -60.4172 -17.5013 -60.4172 0.646673 GPRESSAVG: 48740000 -69.7621 -28.9805 -17.9355 -31.9879 59.921 -59.5859 -17.2708 -61.3886 -0.120159 TIMING: 48740000 CPU: 67782.2, 0.00884333/step Wall: 67782.2, 0.00884333/step, 3.09517 hours remaining, 3763.390625 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: 48740000 1893.6869 10378.5496 6845.8129 84.8801 -67934.7466 -456.0139 0.0000 0.0000 21813.7345 -27374.0965 308.2609 -49187.8310 -27204.9594 309.5783 289.1545 305.8758 311186.7262 -2.7770 -3.3204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48740000 WRITING VELOCITIES TO RESTART FILE AT STEP 48740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48740500 -165.165 114.483 -60.8167 114.483 606.86 -277.208 -60.8167 -277.208 386.61 GPRESSURE: 48740500 -85.4175 248.898 -56.2682 89.474 606.371 -377.508 -172.549 -156.681 384.959 PRESSAVG: 48740500 -17.5608 -86.1817 0.140647 -86.1817 59.1131 41.7089 0.140647 41.7089 -2.06437 GPRESSAVG: 48740500 -18.6902 -84.8178 0.369478 -85.6302 58.9899 41.5087 1.36847 39.999 -1.76328 TIMING: 48740500 CPU: 67786.6, 0.00879224/step Wall: 67786.6, 0.00879224/step, 3.07606 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48740500 1848.6221 10365.2119 6921.2161 79.6720 -67911.7024 -633.1452 0.0000 0.0000 21976.4452 -27353.6804 310.5602 -49330.1256 -27177.5966 309.9788 276.1019 301.9709 310656.6951 13.1626 12.8455 PRESSURE: 48741000 -105.469 2.11372 -41.7692 2.11372 -93.5186 7.50508 -41.7692 7.50508 24.8552 GPRESSURE: 48741000 -343.931 -10.9672 -72.3113 -15.5341 9.64306 127.111 69.9427 26.1 206.984 PRESSAVG: 48741000 -51.1766 -7.57704 -0.307484 -7.57704 31.7429 2.14188 -0.307484 2.14188 49.4846 GPRESSAVG: 48741000 -50.6287 -7.3363 0.0361531 -8.11781 32.8479 2.72726 -0.795485 3.39616 51.285 TIMING: 48741000 CPU: 67791, 0.00878904/step Wall: 67791, 0.00878904/step, 3.07372 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48741000 1825.9412 10411.1711 6886.6411 89.4827 -67978.9993 -511.2977 0.0000 0.0000 21932.4689 -27344.5919 309.9388 -49277.0608 -27171.9423 310.0930 -58.0442 -42.4344 311920.4602 10.0170 11.1681 LDB: ============= START OF LOAD BALANCING ============== 67795.6 LDB: ============== END OF LOAD BALANCING =============== 67795.6 LDB: =============== DONE WITH MIGRATION ================ 67795.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67795.9 LDB: Largest compute 116 load 0.038793 is 13.0% of average load 0.298548 LDB: Average compute 0.011327 is 3.8% of average load 0.298548 LDB: TIME 67795.9 LOAD: AVG 0.298548 MAX 0.328802 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67795.9 LOAD: AVG 0.298548 MAX 0.328802 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67795.9 LOAD: AVG 0.298548 MAX 0.316364 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67795.9 LDB: =============== DONE WITH MIGRATION ================ 67795.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48741500 634.513 16.8277 372.14 16.8277 125.074 228.082 372.14 228.082 447.232 GPRESSURE: 48741500 672.776 303.641 398.283 -169.795 95.0179 127.073 449.576 345.676 436.155 PRESSAVG: 48741500 -36.4741 -25.2989 17.0554 -25.2989 4.19203 -52.265 17.0554 -52.265 7.9659 GPRESSAVG: 48741500 -34.7675 -26.8116 15.8469 -25.4945 4.54314 -53.7878 18.5052 -52.7829 8.3731 TIMING: 48741500 CPU: 67795.4, 0.00883491/step Wall: 67795.4, 0.00883491/step, 3.08854 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48741500 1889.0459 10382.9621 6887.5941 89.7785 -67786.2848 -553.4585 0.0000 0.0000 22096.8229 -26993.5399 312.2614 -49090.3628 -26810.5160 310.3982 402.2729 401.3164 311523.2837 -8.1054 -7.2838 PRESSURE: 48742000 323.667 152.52 -221.777 152.52 -677.368 -100.129 -221.777 -100.129 20.4036 GPRESSURE: 48742000 233.847 75.1194 -328.169 22.787 -418.807 -62.9897 -285.31 8.40239 -18.4124 PRESSAVG: 48742000 -47.9768 -50.4819 -3.28755 -50.4819 7.42725 -48.3062 -3.28755 -48.3062 -41.3486 GPRESSAVG: 48742000 -47.8976 -50.6631 -2.74111 -48.8135 8.63452 -49.1375 -3.24083 -47.6735 -41.6018 TIMING: 48742000 CPU: 67799.8, 0.00880345/step Wall: 67799.8, 0.00880345/step, 3.07632 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48742000 1879.2908 10474.7166 6886.0212 83.4761 -67803.2441 -484.1036 0.0000 0.0000 21848.2667 -27115.5763 308.7489 -48963.8430 -26947.7308 311.0153 -111.0992 -67.7908 312054.1527 -27.2994 -26.9550 PRESSURE: 48742500 349.728 -500.169 -480.159 -500.169 -185.597 -364.142 -480.159 -364.142 637.191 GPRESSURE: 48742500 441.639 -373.691 -406.003 -416.928 -127.556 -321.739 -542.944 -211.032 553.128 PRESSAVG: 48742500 -27.5858 -40.6447 14.3334 -40.6447 20.9197 -31.94 14.3334 -31.94 16.4776 GPRESSAVG: 48742500 -26.4338 -40.3366 14.6506 -42.4783 21.4686 -30.87 12.1754 -31.4105 17.9506 TIMING: 48742500 CPU: 67804.2, 0.00878347/step Wall: 67804.2, 0.00878347/step, 3.06811 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48742500 1843.2249 10430.6925 6883.2875 79.1030 -67811.3727 -549.6575 0.0000 0.0000 21979.4715 -27145.2509 310.6030 -49124.7224 -26968.9062 310.5034 267.1072 289.0704 311619.6091 3.2705 4.3285 LDB: ============= START OF LOAD BALANCING ============== 67809.7 LDB: ============== END OF LOAD BALANCING =============== 67809.7 LDB: =============== DONE WITH MIGRATION ================ 67809.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67810 LDB: Largest compute 280 load 0.041795 is 14.0% of average load 0.298419 LDB: Average compute 0.011310 is 3.8% of average load 0.298419 LDB: TIME 67810 LOAD: AVG 0.298419 MAX 0.32003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67810 LOAD: AVG 0.298419 MAX 0.32003 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67810 LOAD: AVG 0.298419 MAX 0.315348 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67810 LDB: =============== DONE WITH MIGRATION ================ 67810 Info: useSync: 1 useProxySync: 0 PRESSURE: 48743000 295.586 -39.7332 -56.4769 -39.7332 272.219 147.392 -56.4769 147.392 83.5163 GPRESSURE: 48743000 340.225 -83.1445 -245.832 -172.223 328.883 363.296 154.362 125.233 137.065 PRESSAVG: 48743000 34.3666 -97.2109 -5.84947 -97.2109 -22.8497 -23.1556 -5.84947 -23.1556 19.2892 GPRESSAVG: 48743000 34.8343 -97.5421 -5.82594 -96.0849 -21.4983 -23.1191 -7.81993 -22.0742 19.0207 TIMING: 48743000 CPU: 67808.6, 0.0088685/step Wall: 67808.6, 0.0088685/step, 3.09659 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48743000 1796.1044 10396.0431 6820.8392 84.0893 -67613.5529 -665.1474 0.0000 0.0000 21936.2621 -27245.3622 309.9924 -49181.6243 -27065.1004 309.6683 217.1072 268.7242 313427.3200 10.2687 10.7856 PRESSURE: 48743500 178.325 -77.033 274.127 -77.033 130.934 29.987 274.127 29.987 25.0912 GPRESSURE: 48743500 145.3 -128.079 281.141 -167.925 300.088 127.225 210.786 -113.439 -97.8803 PRESSAVG: 48743500 1.36159 -79.6293 13.5045 -79.6293 29.3185 -0.753678 13.5045 -0.753678 -4.75076 GPRESSAVG: 48743500 0.634774 -78.877 14.9515 -81.0454 30.1746 -2.06898 15.9416 -2.26619 -4.35232 TIMING: 48743500 CPU: 67813, 0.00878603/step Wall: 67813, 0.00878603/step, 3.06657 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48743500 1914.4049 10340.2213 6955.4080 98.9145 -67985.4164 -503.7834 0.0000 0.0000 21946.9613 -27233.2899 310.1436 -49180.2511 -27061.0340 309.4413 111.4498 115.8359 310618.9125 8.6431 8.8190 PRESSURE: 48744000 -270.945 -6.93627 201.006 -6.93627 -108.881 -538.957 201.006 -538.957 -477.694 GPRESSURE: 48744000 -134.986 -116.565 -93.8297 129.112 -122.941 -234.256 199.531 -485.57 -563.911 PRESSAVG: 48744000 51.1305 13.3093 53.9217 13.3093 4.50401 10.7299 53.9217 10.7299 -31.8272 GPRESSAVG: 48744000 54.213 13.3844 53.5387 13.5743 4.74086 9.38149 54.4744 11.7841 -32.1851 TIMING: 48744000 CPU: 67817.4, 0.00877713/step Wall: 67817.4, 0.00877713/step, 3.06224 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48744000 1872.4842 10356.8663 6912.0064 91.9522 -67899.1667 -669.6388 0.0000 0.0000 22017.5144 -27317.9820 311.1406 -49335.4964 -27145.8778 309.9586 -285.8398 -273.9459 311540.5961 7.9358 8.9229 PRESSURE: 48744500 82.901 -388.35 114.738 -388.35 646.976 383.022 114.738 383.022 132.949 GPRESSURE: 48744500 343.345 -458.884 31.3546 -331.227 495.139 396.257 105.535 122.971 112.33 PRESSAVG: 48744500 8.01837 -22.6035 76.4544 -22.6035 13.1151 47.0722 76.4544 47.0722 -31.9116 GPRESSAVG: 48744500 6.63413 -23.4217 76.9554 -22.9471 14.2414 47.3852 78.4038 46.6493 -32.6073 TIMING: 48744500 CPU: 67821.8, 0.0087923/step Wall: 67821.8, 0.00879229/step, 3.06631 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48744500 1857.2567 10439.6745 6910.3036 85.8646 -68106.4118 -417.7059 0.0000 0.0000 22015.1975 -27215.8209 311.1079 -49231.0184 -27049.0432 310.5215 287.6086 316.9382 311940.0929 -3.5927 -3.9106 LDB: ============= START OF LOAD BALANCING ============== 67823.7 LDB: ============== END OF LOAD BALANCING =============== 67823.7 LDB: =============== DONE WITH MIGRATION ================ 67823.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67824.1 LDB: Largest compute 280 load 0.041346 is 13.8% of average load 0.298859 LDB: Average compute 0.011313 is 3.8% of average load 0.298859 LDB: TIME 67824.1 LOAD: AVG 0.298859 MAX 0.31814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67824.1 LOAD: AVG 0.298859 MAX 0.31814 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67824.1 LOAD: AVG 0.298859 MAX 0.316235 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67824.1 LDB: =============== DONE WITH MIGRATION ================ 67824.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48745000 WRITING COORDINATES TO RESTART FILE AT STEP 48745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48745000 -6.36954 -277.627 -1.66204 -277.627 -62.0351 433.632 -1.66204 433.632 -119.186 GPRESSURE: 48745000 -69.5994 -200.844 -47.0979 55.7699 -19.6963 234.198 121.484 437.559 -32.2463 PRESSAVG: 48745000 -9.49811 -1.89962 -8.70811 -1.89962 -19.4604 18.678 -8.70811 18.678 13.7963 GPRESSAVG: 48745000 -9.48007 -2.31381 -9.35751 -1.57115 -20.9791 18.3754 -8.54316 19.2586 13.7033 TIMING: 48745000 CPU: 67826.2, 0.00885751/step Wall: 67826.2, 0.00885751/step, 3.08783 hours remaining, 3763.390625 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: 48745000 1898.3735 10338.7144 6848.2105 82.8978 -68025.6255 -335.6652 0.0000 0.0000 21891.9187 -27301.1760 309.3658 -49193.0947 -27137.1451 310.2006 -62.5301 -40.5140 313275.2299 -5.0541 -5.5853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48745000 PRESSURE: 48745500 -269.851 -195.94 50.9358 -195.94 -216.122 172.986 50.9358 172.986 -796.315 GPRESSURE: 48745500 -347.968 -272.899 24.9077 -97.7619 -153.444 37.0697 252.65 367.716 -745.215 PRESSAVG: 48745500 -3.1648 -62.4443 -17.2422 -62.4443 29.5829 6.99893 -17.2422 6.99893 12.8412 GPRESSAVG: 48745500 -2.1285 -62.3164 -16.4618 -61.0718 29.3508 6.57212 -15.5248 5.72615 12.9005 TIMING: 48745500 CPU: 67830.6, 0.00879782/step Wall: 67830.6, 0.00879782/step, 3.06579 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48745500 1904.9296 10326.3080 6943.9646 78.2838 -67735.7494 -412.2485 0.0000 0.0000 21689.3536 -27205.1583 306.5032 -48894.5120 -27034.9449 310.1776 -427.4292 -415.5422 312105.8865 13.0865 13.3743 PRESSURE: 48746000 447.106 -196.232 -145.929 -196.232 517.915 -428.614 -145.929 -428.614 819.585 GPRESSURE: 48746000 502.473 -312.695 -132.387 -151.376 554.63 -673.436 -6.67292 -428.174 786.657 PRESSAVG: 48746000 -4.81764 -63.7809 19.1585 -63.7809 -50.4329 -56.933 19.1585 -56.933 -25.6566 GPRESSAVG: 48746000 -2.7224 -64.409 17.9496 -63.6464 -50.3084 -56.6695 19.1784 -56.5713 -26.4047 TIMING: 48746000 CPU: 67835, 0.00883753/step Wall: 67835, 0.00883753/step, 3.07841 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48746000 1865.7090 10331.4088 6868.2229 86.0580 -67682.5597 -633.6458 0.0000 0.0000 21922.7284 -27242.0783 309.8011 -49164.8068 -27060.7391 310.2321 594.8687 614.5867 310937.8503 -26.9690 -26.4785 LDB: ============= START OF LOAD BALANCING ============== 67837.9 LDB: ============== END OF LOAD BALANCING =============== 67837.9 LDB: =============== DONE WITH MIGRATION ================ 67837.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67838.2 LDB: Largest compute 280 load 0.039949 is 13.4% of average load 0.298847 LDB: Average compute 0.011342 is 3.8% of average load 0.298847 LDB: TIME 67838.2 LOAD: AVG 0.298847 MAX 0.324168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67838.2 LOAD: AVG 0.298847 MAX 0.324168 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67838.2 LOAD: AVG 0.298847 MAX 0.316527 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67838.2 LDB: =============== DONE WITH MIGRATION ================ 67838.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48746500 -203.652 -18.2876 -329.399 -18.2876 -420.004 -104.029 -329.399 -104.029 -376.777 GPRESSURE: 48746500 -278.987 -230.497 -291.776 79.5519 -175.188 126.494 -140.626 -44.6042 -488.176 PRESSAVG: 48746500 70.3021 -60.8896 -23.8586 -60.8896 -44.1821 15.407 -23.8586 15.407 -30.7851 GPRESSAVG: 48746500 69.8725 -61.2363 -25.1137 -61.3105 -44.8198 18.349 -24.4829 15.2203 -30.0439 TIMING: 48746500 CPU: 67839.4, 0.00879699/step Wall: 67839.4, 0.00879699/step, 3.06306 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48746500 1863.3658 10388.9187 6883.6233 95.0002 -67534.6529 -766.7834 0.0000 0.0000 22114.7261 -26955.8022 312.5144 -49070.5283 -26781.5167 310.8659 -333.4780 -314.1171 312325.0930 -1.5550 -1.6637 PRESSURE: 48747000 801.602 -139.521 343.334 -139.521 168.265 -147.075 343.334 -147.075 -507.627 GPRESSURE: 48747000 757.102 -244.676 470.281 -296.151 195.904 6.44429 319.324 50.858 -391.076 PRESSAVG: 48747000 18.3321 -36.2868 7.07228 -36.2868 -7.06462 -73.1767 7.07228 -73.1767 2.87693 GPRESSAVG: 48747000 18.1237 -35.5687 6.60675 -37.0029 -6.28377 -76.1045 8.7618 -73.8589 3.54142 TIMING: 48747000 CPU: 67843.9, 0.00885452/step Wall: 67843.9, 0.00885452/step, 3.08186 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48747000 1884.4566 10386.5687 6880.3404 80.1033 -67855.2168 -534.1763 0.0000 0.0000 22241.1189 -26916.8052 314.3005 -49157.9241 -26746.0099 312.4471 154.0800 187.3102 310622.4228 4.7148 5.1271 PRESSURE: 48747500 -223.721 -311.268 80.6326 -311.268 -474.643 -246.046 80.6326 -246.046 387.972 GPRESSURE: 48747500 -123.671 -300.552 66.6609 -228.04 -554.156 -149.846 110.211 -336.613 401.796 PRESSAVG: 48747500 -12.4621 -45.8922 -5.93041 -45.8922 -11.5542 -38.6204 -5.93041 -38.6204 12.0981 GPRESSAVG: 48747500 -12.0293 -44.9516 -5.48782 -47.5314 -8.54536 -37.387 -6.61105 -39.4826 11.5852 TIMING: 48747500 CPU: 67848.3, 0.0088926/step Wall: 67848.3, 0.0088926/step, 3.09388 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48747500 1896.1448 10369.9780 6938.1203 88.4796 -67720.7699 -703.4072 0.0000 0.0000 21821.7516 -27309.7029 308.3742 -49131.4545 -27138.6194 311.4151 -103.4642 -92.0102 310743.7584 -3.9727 -2.9965 LDB: ============= START OF LOAD BALANCING ============== 67852 LDB: ============== END OF LOAD BALANCING =============== 67852 LDB: =============== DONE WITH MIGRATION ================ 67852 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67852.4 LDB: Largest compute 280 load 0.038712 is 12.9% of average load 0.300883 LDB: Average compute 0.011390 is 3.8% of average load 0.300883 LDB: TIME 67852.4 LOAD: AVG 0.300883 MAX 0.3201 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67852.4 LOAD: AVG 0.300883 MAX 0.3201 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67852.4 LOAD: AVG 0.300883 MAX 0.318784 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67852.4 LDB: =============== DONE WITH MIGRATION ================ 67852.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48748000 -296.232 -245.807 142.769 -245.807 -460.554 33.4404 142.769 33.4404 -720.267 GPRESSURE: 48748000 -413.007 68.3369 197.117 -44.2474 -418.267 167.894 182.07 196.406 -635.537 PRESSAVG: 48748000 22.9161 -65.7378 -57.7763 -65.7378 -27.3192 23.3535 -57.7763 23.3535 19.775 GPRESSAVG: 48748000 22.88 -64.5827 -57.1448 -64.1546 -29.4372 22.3183 -57.9493 24.4478 21.9812 TIMING: 48748000 CPU: 67852.8, 0.00889595/step Wall: 67852.8, 0.00889595/step, 3.09382 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48748000 1913.3823 10226.5558 6887.6265 94.8040 -67716.0228 -730.8013 0.0000 0.0000 21735.0472 -27589.4084 307.1489 -49324.4555 -27410.6682 309.3026 -492.3509 -488.9368 310461.3967 5.1240 5.1414 PRESSURE: 48748500 144.321 -128.644 122.058 -128.644 81.9934 348.451 122.058 348.451 551.729 GPRESSURE: 48748500 85.7562 -271.952 35.4395 -102.568 -21.9976 265.723 208.607 606.929 710.795 PRESSAVG: 48748500 70.3597 -86.2925 50.307 -86.2925 -69.7725 67.8227 50.307 67.8227 17.7336 GPRESSAVG: 48748500 71.1378 -87.0564 47.8472 -86.2404 -69.1849 66.6379 51.2785 69.3577 16.2968 TIMING: 48748500 CPU: 67857.2, 0.0089112/step Wall: 67857.2, 0.0089112/step, 3.09788 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48748500 1907.9408 10320.0490 6852.8958 76.9361 -67801.9634 -630.9263 0.0000 0.0000 22008.3927 -27266.6754 311.0117 -49275.0681 -27094.0686 309.1734 259.3480 258.1844 310587.9918 6.1069 6.0832 PRESSURE: 48749000 93.0824 269.414 -85.0016 269.414 -34.7069 388.372 -85.0016 388.372 -357.794 GPRESSURE: 48749000 85.5267 70.9686 63.4701 321.991 -128.43 422.193 -97.7285 472.862 -186.583 PRESSAVG: 48749000 45.1054 -33.8981 28.3505 -33.8981 -33.6502 13.3283 28.3505 13.3283 8.43956 GPRESSAVG: 48749000 45.5983 -33.917 29.1907 -33.5352 -34.5797 13.9452 28.0517 11.6917 8.2704 TIMING: 48749000 CPU: 67861.7, 0.00888353/step Wall: 67861.7, 0.00888353/step, 3.08703 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48749000 1903.3927 10305.1236 6909.1845 79.7222 -67530.6433 -784.4168 0.0000 0.0000 21878.9442 -27238.6930 309.1824 -49117.6371 -27068.3091 309.7902 -99.8062 -76.4953 310806.5369 6.6316 6.4297 LDB: ============= START OF LOAD BALANCING ============== 67866.3 LDB: ============== END OF LOAD BALANCING =============== 67866.3 LDB: =============== DONE WITH MIGRATION ================ 67866.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67866.6 LDB: Largest compute 2558 load 0.039317 is 13.1% of average load 0.299207 LDB: Average compute 0.011330 is 3.8% of average load 0.299207 LDB: TIME 67866.6 LOAD: AVG 0.299207 MAX 0.322835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67866.6 LOAD: AVG 0.299207 MAX 0.322835 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67866.6 LOAD: AVG 0.299207 MAX 0.316888 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67866.6 LDB: =============== DONE WITH MIGRATION ================ 67866.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48749500 423.265 -298.774 347.115 -298.774 -218.522 30.3364 347.115 30.3364 -89.4955 GPRESSURE: 48749500 315.053 -181.334 185.726 -340.639 -17.5385 69.9184 369.427 -173.181 -191.596 PRESSAVG: 48749500 -90.4493 -19.2756 24.5993 -19.2756 -22.9219 -19.8975 24.5993 -19.8975 -24.3108 GPRESSAVG: 48749500 -88.7067 -18.2593 24.0602 -18.3032 -23.9012 -20.0695 24.0575 -19.3194 -23.3352 TIMING: 48749500 CPU: 67866.1, 0.00886485/step Wall: 67866.1, 0.00886485/step, 3.0793 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48749500 1863.1730 10506.1150 6920.2060 86.4131 -68033.1786 -442.7670 0.0000 0.0000 21985.5937 -27114.4448 310.6895 -49100.0385 -26944.6101 310.7061 38.4156 35.3063 309894.7342 -45.8940 -45.3143 WRITING COORDINATES TO DCD FILE AT STEP 48750000 WRITING COORDINATES TO RESTART FILE AT STEP 48750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48750000 121.111 -244.054 74.6327 -244.054 927.413 -83.8538 74.6327 -83.8538 694.942 GPRESSURE: 48750000 128.032 -218.713 160.215 -308.613 895.951 -1.85403 357.897 -180.378 728.828 PRESSAVG: 48750000 -0.723809 -44.2962 21.1985 -44.2962 -10.7533 10.4405 21.1985 10.4405 37.4822 GPRESSAVG: 48750000 -1.80396 -41.8441 21.0347 -43.5209 -11.5969 8.72287 23.5696 10.5822 38.5159 TIMING: 48750000 CPU: 67870.6, 0.00898454/step Wall: 67870.6, 0.00898454/step, 3.11963 hours remaining, 3763.390625 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: 48750000 1853.0969 10504.1150 6837.8509 82.2734 -67884.6641 -645.6297 0.0000 0.0000 21793.8288 -27459.1287 307.9796 -49252.9575 -27298.2236 310.6380 581.1553 584.2701 309930.1941 8.6684 8.3717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48750000 PRESSURE: 48750500 -197.711 260.778 -296.378 260.778 -144.018 120.294 -296.378 120.294 63.1515 GPRESSURE: 48750500 -313.964 2.66058 -243.777 403.549 -60.4213 5.63953 -286.033 50.2371 135.529 PRESSAVG: 48750500 -20.1278 -10.7311 -19.8082 -10.7311 -11.7765 -46.5929 -19.8082 -46.5929 -1.11508 GPRESSAVG: 48750500 -21.3788 -12.4482 -20.7799 -10.6514 -10.5394 -45.5323 -18.9201 -47.2322 -1.44312 TIMING: 48750500 CPU: 67875, 0.00887415/step Wall: 67875, 0.00887414/step, 3.08007 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48750500 1932.4357 10348.8509 6849.7979 86.3082 -68147.0000 -501.0962 0.0000 0.0000 21891.1388 -27539.5647 309.3547 -49430.7035 -27376.2300 309.8284 -92.8591 -79.6189 309441.9055 -11.0065 -11.1204 LDB: ============= START OF LOAD BALANCING ============== 67880.5 LDB: ============== END OF LOAD BALANCING =============== 67880.5 LDB: =============== DONE WITH MIGRATION ================ 67880.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67880.9 LDB: Largest compute 122 load 0.039868 is 13.3% of average load 0.299268 LDB: Average compute 0.011335 is 3.8% of average load 0.299268 LDB: TIME 67880.9 LOAD: AVG 0.299268 MAX 0.320061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67880.9 LOAD: AVG 0.299268 MAX 0.320061 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67880.9 LOAD: AVG 0.299268 MAX 0.316365 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67880.9 LDB: =============== DONE WITH MIGRATION ================ 67880.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48751000 440.529 33.8239 -432.256 33.8239 -449.968 78.5249 -432.256 78.5249 -284.702 GPRESSURE: 48751000 337.099 133.459 -506.151 102.52 -302.822 -27.9354 -458.228 109.873 -286.446 PRESSAVG: 48751000 -61.968 -59.4588 -28.078 -59.4588 61.4418 -7.99201 -28.078 -7.99201 -8.80805 GPRESSAVG: 48751000 -62.9822 -58.876 -27.4945 -59.9398 61.5561 -9.40308 -27.9103 -6.91776 -8.74829 TIMING: 48751000 CPU: 67879.5, 0.00886631/step Wall: 67879.5, 0.00886631/step, 3.07612 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48751000 1896.9475 10368.7159 6936.4438 85.0889 -67894.7723 -485.5746 0.0000 0.0000 21732.4330 -27360.7179 307.1120 -49093.1508 -27190.8751 309.5383 -98.0466 -84.0561 312640.3156 -3.1114 -3.3915 PRESSURE: 48751500 52.4475 168.724 -20.1903 168.724 111.682 495.687 -20.1903 495.687 187.789 GPRESSURE: 48751500 49.6265 295.92 -42.1332 83.4813 229.4 457.749 61.2388 423.936 118.797 PRESSAVG: 48751500 -18.9184 -11.077 -20.5281 -11.077 -25.0343 49.0009 -20.5281 49.0009 -17.488 GPRESSAVG: 48751500 -17.1979 -10.8065 -20.6659 -11.1305 -25.3417 50.3743 -20.9227 48.4565 -18.1943 TIMING: 48751500 CPU: 67883.9, 0.00882783/step Wall: 67883.9, 0.00882782/step, 3.06154 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48751500 1932.6967 10339.9742 6886.9673 83.3801 -68110.8479 -400.4781 0.0000 0.0000 21911.3463 -27356.9613 309.6403 -49268.3077 -27185.0675 310.1344 117.3062 132.6077 311071.5530 -20.4802 -20.2446 PRESSURE: 48752000 538.714 -42.1594 -276.252 -42.1594 -90.5072 68.9416 -276.252 68.9416 195.46 GPRESSURE: 48752000 587.578 2.34289 -179.841 -51.2425 -46.5908 -89.3776 -322.921 -32.0929 145.349 PRESSAVG: 48752000 18.6162 28.2542 54.445 28.2542 24.246 3.81338 54.445 3.81338 -16.4938 GPRESSAVG: 48752000 17.6048 28.7692 53.7897 28.5409 25.4745 4.10714 52.6161 4.13068 -17.0025 TIMING: 48752000 CPU: 67888.3, 0.0088581/step Wall: 67888.3, 0.0088581/step, 3.07081 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48752000 1849.3495 10343.9956 6861.3976 92.6201 -68245.2426 -334.3472 0.0000 0.0000 22057.7489 -27374.4782 311.7092 -49432.2271 -27203.7410 309.9463 214.5556 228.7787 310890.0910 8.7895 8.6923 PRESSURE: 48752500 -436.915 -283.511 -171.264 -283.511 396.48 200.762 -171.264 200.762 -521.46 GPRESSURE: 48752500 -442.969 -144.884 -244.06 -429.712 393.53 309.541 -176.925 198.628 -465.427 PRESSAVG: 48752500 -15.3952 4.41667 14.1343 4.41667 45.4324 20.7446 14.1343 20.7446 -19.9268 GPRESSAVG: 48752500 -13.3881 5.6306 14.1473 6.51509 45.4314 22.5447 15.1757 18.4193 -20.4119 TIMING: 48752500 CPU: 67892.7, 0.0088025/step Wall: 67892.7, 0.0088025/step, 3.05031 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48752500 1889.8346 10521.2954 6955.6122 95.5220 -68004.0830 -515.2859 0.0000 0.0000 21869.1153 -27187.9894 309.0435 -49057.1047 -27019.1045 310.7389 -187.2984 -171.6222 310718.1958 3.3701 3.8771 LDB: ============= START OF LOAD BALANCING ============== 67894.6 LDB: ============== END OF LOAD BALANCING =============== 67894.6 LDB: =============== DONE WITH MIGRATION ================ 67894.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67895 LDB: Largest compute 280 load 0.040758 is 13.6% of average load 0.299750 LDB: Average compute 0.011351 is 3.8% of average load 0.299750 LDB: TIME 67895 LOAD: AVG 0.29975 MAX 0.331439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67895 LOAD: AVG 0.29975 MAX 0.331439 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67895 LOAD: AVG 0.29975 MAX 0.317263 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67895 LDB: =============== DONE WITH MIGRATION ================ 67895 Info: useSync: 1 useProxySync: 0 PRESSURE: 48753000 225.2 -155.849 -181.861 -155.849 88.8218 326.993 -181.861 326.993 -411.361 GPRESSURE: 48753000 220.36 -162.1 -50.88 -160.213 104.512 156.601 -274.036 144.782 -338.487 PRESSAVG: 48753000 81.2297 -68.8478 27.3977 -68.8478 -25.5859 14.5896 27.3977 14.5896 -0.734867 GPRESSAVG: 48753000 79.624 -68.7908 28.2911 -70.4977 -26.4133 11.7958 27.5831 15.634 0.46249 TIMING: 48753000 CPU: 67897.2, 0.00891059/step Wall: 67897.2, 0.00891059/step, 3.08653 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48753000 1868.5471 10369.4782 6927.2440 74.9369 -68041.6891 -473.8471 0.0000 0.0000 22099.1001 -27176.2300 312.2935 -49275.3301 -27005.0885 311.5791 -32.4463 -4.5382 310231.3775 18.3030 17.8911 PRESSURE: 48753500 -314.132 371.936 -112.316 371.936 -158.063 -181.144 -112.316 -181.144 136.056 GPRESSURE: 48753500 -210.66 130.122 -215.707 152.481 -224.052 -244.254 -89.3339 -21.1053 153.414 PRESSAVG: 48753500 18.4621 -59.896 -7.66989 -59.896 -84.7517 -12.4851 -7.66989 -12.4851 -11.1638 GPRESSAVG: 48753500 17.9907 -61.2413 -7.53769 -60.3462 -85.781 -10.1893 -4.59159 -11.1231 -9.92193 TIMING: 48753500 CPU: 67901.6, 0.00887101/step Wall: 67901.6, 0.00887101/step, 3.07159 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48753500 1815.3399 10429.6369 6925.5252 76.8811 -67795.6286 -708.2831 0.0000 0.0000 21932.8994 -27323.6292 309.9449 -49256.5286 -27145.5045 310.6570 -112.0462 -93.7658 310668.5827 -25.8178 -25.9041 PRESSURE: 48754000 546.214 162.077 15.0027 162.077 -187.717 190.442 15.0027 190.442 115.5 GPRESSURE: 48754000 531.869 191.357 -16.1073 242.764 -146.59 164.842 -50.8653 -136.932 156.135 PRESSAVG: 48754000 80.7141 5.57519 -1.09091 5.57519 -68.1666 22.1064 -1.09091 22.1064 -24.8959 GPRESSAVG: 48754000 79.6297 6.44394 -0.0910717 5.81585 -68.1051 21.6589 -3.54719 21.0617 -26.1402 TIMING: 48754000 CPU: 67906.1, 0.0090624/step Wall: 67906.1, 0.00906241/step, 3.1366 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48754000 1858.0530 10287.9221 6868.4563 70.4743 -67887.3140 -492.2290 0.0000 0.0000 22118.8457 -27175.7915 312.5726 -49294.6372 -26996.1875 311.0187 157.9992 180.4716 310538.7358 -4.1162 -4.8719 LDB: ============= START OF LOAD BALANCING ============== 67909 LDB: ============== END OF LOAD BALANCING =============== 67909 LDB: =============== DONE WITH MIGRATION ================ 67909 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67909.3 LDB: Largest compute 280 load 0.045919 is 15.4% of average load 0.299031 LDB: Average compute 0.011369 is 3.8% of average load 0.299031 LDB: TIME 67909.4 LOAD: AVG 0.299031 MAX 0.323138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67909.4 LOAD: AVG 0.299031 MAX 0.323138 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67909.4 LOAD: AVG 0.299031 MAX 0.316961 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67909.4 LDB: =============== DONE WITH MIGRATION ================ 67909.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48754500 261.676 228.602 -205.604 228.602 158.123 -290.684 -205.604 -290.684 -145.44 GPRESSURE: 48754500 192.7 344.482 -257.017 265.924 163.154 -195.444 -10.597 -100.713 -59.4757 PRESSAVG: 48754500 124.115 10.8786 -27.2825 10.8786 -43.5987 -13.9256 -27.2825 -13.9256 36.5788 GPRESSAVG: 48754500 123.693 13.23 -26.4828 10.501 -42.5489 -15.0962 -25.8186 -15.9995 36.3604 TIMING: 48754500 CPU: 67910.6, 0.0089973/step Wall: 67910.6, 0.0089973/step, 3.11281 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48754500 1857.7186 10391.2443 6899.2684 79.1029 -68129.2707 -391.9893 0.0000 0.0000 22116.6515 -27177.2744 312.5416 -49293.9259 -27001.9674 311.2963 91.4532 98.7927 311165.2133 39.0317 39.1682 WRITING COORDINATES TO DCD FILE AT STEP 48755000 WRITING COORDINATES TO RESTART FILE AT STEP 48755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48755000 281.048 -432.194 -137.672 -432.194 184.637 9.98604 -137.672 9.98604 -155.744 GPRESSURE: 48755000 295.329 -267.569 -320.338 -641.702 84.1454 -58.0071 -322.339 105.601 -52.2859 PRESSAVG: 48755000 43.3314 27.6664 15.1105 27.6664 3.41478 -50.6452 15.1105 -50.6452 32.4634 GPRESSAVG: 48755000 43.9497 26.768 14.4662 24.8673 2.63904 -49.1638 16.6079 -51.7251 32.4856 TIMING: 48755000 CPU: 67915.1, 0.00885868/step Wall: 67915.1, 0.00885868/step, 3.06363 hours remaining, 3763.390625 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: 48755000 1909.6676 10402.5578 6891.2834 86.6668 -67815.9564 -513.0647 0.0000 0.0000 22114.9214 -26923.9241 312.5171 -49038.8455 -26756.4042 310.8545 103.3132 109.0629 311804.8381 26.4032 26.3581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48755000 PRESSURE: 48755500 296.96 323.026 188.845 323.026 19.6567 -213.74 188.845 -213.74 154.248 GPRESSURE: 48755500 337.338 429.596 138.14 131.853 -48.3789 -161.138 65.7345 -431.445 201.386 PRESSAVG: 48755500 -16.3348 -36.9865 -31.2455 -36.9865 -11.9089 -4.95129 -31.2455 -4.95129 -5.39492 GPRESSAVG: 48755500 -17.8548 -36.0384 -31.3516 -37.9501 -12.7334 -4.7354 -30.9959 -5.7804 -6.5734 TIMING: 48755500 CPU: 67919.5, 0.0088759/step Wall: 67919.5, 0.0088759/step, 3.06835 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48755500 1859.9022 10425.2088 6863.7031 92.1669 -67886.1081 -463.2023 0.0000 0.0000 22227.4315 -26880.8978 314.1071 -49108.3293 -26700.3251 312.9030 156.9550 163.4485 310828.9401 -11.2128 -12.3872 LDB: ============= START OF LOAD BALANCING ============== 67923.2 LDB: ============== END OF LOAD BALANCING =============== 67923.2 LDB: =============== DONE WITH MIGRATION ================ 67923.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67923.6 LDB: Largest compute 280 load 0.044888 is 15.0% of average load 0.299541 LDB: Average compute 0.011322 is 3.8% of average load 0.299541 LDB: TIME 67923.6 LOAD: AVG 0.299541 MAX 0.322739 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67923.6 LOAD: AVG 0.299541 MAX 0.322739 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67923.6 LOAD: AVG 0.299541 MAX 0.316704 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67923.6 LDB: =============== DONE WITH MIGRATION ================ 67923.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48756000 537.071 202.825 -94.9304 202.825 -319.88 -321.493 -94.9304 -321.493 -675.602 GPRESSURE: 48756000 287.583 3.90095 -20.1205 127.908 -76.9548 -130.264 -191.904 -221.574 -581.848 PRESSAVG: 48756000 -13.952 -30.4412 6.45423 -30.4412 -51.5161 -26.4477 6.45423 -26.4477 5.50135 GPRESSAVG: 48756000 -15.5555 -32.2309 8.08066 -28.9994 -50.8979 -26.2166 8.16778 -25.5991 5.37941 TIMING: 48756000 CPU: 67923.9, 0.00885072/step Wall: 67923.9, 0.00885072/step, 3.05841 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48756000 1887.0207 10625.0580 6916.1619 89.5226 -68032.4103 -429.8226 0.0000 0.0000 22089.1515 -26855.3182 312.1530 -48944.4697 -26684.8223 312.8698 -152.8036 -123.7400 309922.7309 -19.9889 -20.3580 PRESSURE: 48756500 -762.652 97.0077 123.759 97.0077 -580.627 114.179 123.759 114.179 -197.435 GPRESSURE: 48756500 -679.025 -33.1039 137.347 -87.8213 -598.671 182.281 -76.3273 10.9884 -224.578 PRESSAVG: 48756500 7.26906 -1.46765 49.4112 -1.46765 5.51603 19.1969 49.4112 19.1969 -12.0307 GPRESSAVG: 48756500 8.04889 -0.923318 51.2112 -2.75361 2.57445 18.2917 47.4929 21.3134 -13.3496 TIMING: 48756500 CPU: 67928.3, 0.00875799/step Wall: 67928.3, 0.00875799/step, 3.02516 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48756500 1950.6622 10367.7644 6916.0714 83.9961 -67813.3321 -582.4963 0.0000 0.0000 22056.2608 -27021.0735 311.6882 -49077.3343 -26838.0011 312.6661 -513.5717 -500.7578 313183.4288 0.2515 -0.9087 PRESSURE: 48757000 249.186 218.46 6.62422 218.46 -423.617 387.198 6.62422 387.198 292.556 GPRESSURE: 48757000 275.591 285.759 53.0677 273.113 -352.66 73.464 25.137 146.186 230.385 PRESSAVG: 48757000 -13.0045 -30.5444 29.849 -30.5444 -33.988 -65.1194 29.849 -65.1194 -14.212 GPRESSAVG: 48757000 -14.5814 -29.1842 28.8378 -29.7689 -30.2139 -65.9689 33.3824 -66.0153 -16.837 TIMING: 48757000 CPU: 67932.7, 0.00879683/step Wall: 67932.7, 0.00879683/step, 3.03735 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48757000 1892.0728 10559.1780 6840.5373 82.9748 -67964.3159 -444.7388 0.0000 0.0000 22005.6754 -27028.6165 310.9733 -49034.2919 -26862.4325 311.7192 39.3750 51.1050 311788.4647 -20.4015 -20.5441 LDB: ============= START OF LOAD BALANCING ============== 67937.3 LDB: ============== END OF LOAD BALANCING =============== 67937.3 LDB: =============== DONE WITH MIGRATION ================ 67937.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67937.6 LDB: Largest compute 280 load 0.040557 is 13.5% of average load 0.299423 LDB: Average compute 0.011338 is 3.8% of average load 0.299423 LDB: TIME 67937.6 LOAD: AVG 0.299423 MAX 0.317225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67937.6 LOAD: AVG 0.299423 MAX 0.317225 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67937.6 LOAD: AVG 0.299423 MAX 0.317225 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67937.6 LDB: =============== DONE WITH MIGRATION ================ 67937.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48757500 447.11 -272.707 385.543 -272.707 -235.531 21.8907 385.543 21.8907 583.614 GPRESSURE: 48757500 428.271 -121.758 424.671 -198.255 -198.528 4.08417 332.132 107.226 620.165 PRESSAVG: 48757500 -34.9868 -62.0854 30.0317 -62.0854 7.10048 -10.0357 30.0317 -10.0357 -14.4491 GPRESSAVG: 48757500 -33.8202 -60.0784 29.8372 -61.1708 6.15976 -10.2582 26.7637 -7.39378 -14.346 TIMING: 48757500 CPU: 67937.1, 0.00880339/step Wall: 67937.1, 0.00880339/step, 3.03839 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48757500 1845.8852 10416.9357 6863.4372 77.7671 -67830.1821 -563.4396 0.0000 0.0000 21884.3680 -27305.2285 309.2591 -49189.5965 -27128.2398 310.7830 265.0643 283.3029 310920.3446 -14.1118 -14.0021 PRESSURE: 48758000 -702.561 -43.5007 -106.413 -43.5007 -538.876 -119.545 -106.413 -119.545 -888.715 GPRESSURE: 48758000 -625.748 87.1903 -148.966 34.0496 -611.82 -61.3343 -172.548 -55.5498 -799.87 PRESSAVG: 48758000 17.3178 7.53049 -25.0606 7.53049 9.73083 -29.8178 -25.0606 -29.8178 -25.7341 GPRESSAVG: 48758000 14.5919 6.00527 -25.96 8.71739 9.75828 -29.231 -25.4898 -27.7006 -25.0759 TIMING: 48758000 CPU: 67941.5, 0.00883636/step Wall: 67941.5, 0.00883636/step, 3.04854 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48758000 1896.6236 10290.1114 6846.8703 81.8506 -67559.6325 -656.6811 0.0000 0.0000 21864.0796 -27236.7782 308.9723 -49100.8578 -27070.5417 309.7748 -710.0504 -679.1460 312145.0074 0.4382 -0.2419 PRESSURE: 48758500 -40.2977 63.1383 236.07 63.1383 199.182 187.761 236.07 187.761 219.374 GPRESSURE: 48758500 68.0878 25.3274 109.966 84.2336 79.5918 210.993 33.683 300.028 240.1 PRESSAVG: 48758500 -54.8268 -38.3932 15.3845 -38.3932 68.0126 24.8644 15.3845 24.8644 8.41749 GPRESSAVG: 48758500 -54.1169 -33.8125 13.9317 -37.5609 68.7222 26.9301 15.3264 23.7143 6.40428 TIMING: 48758500 CPU: 67946, 0.00889478/step Wall: 67946, 0.00889478/step, 3.06746 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48758500 1882.2518 10393.7653 6910.7145 83.4953 -67490.1657 -891.0112 0.0000 0.0000 21994.7713 -27116.1787 310.8192 -49110.9500 -26949.6129 310.5645 126.0862 129.2598 310822.5952 7.2011 7.0032 LDB: ============= START OF LOAD BALANCING ============== 67951.5 LDB: ============== END OF LOAD BALANCING =============== 67951.5 LDB: =============== DONE WITH MIGRATION ================ 67951.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67951.9 LDB: Largest compute 280 load 0.041596 is 13.9% of average load 0.299661 LDB: Average compute 0.011341 is 3.8% of average load 0.299661 LDB: TIME 67951.9 LOAD: AVG 0.299661 MAX 0.321131 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67951.9 LOAD: AVG 0.299661 MAX 0.321131 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67951.9 LOAD: AVG 0.299661 MAX 0.316823 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67951.9 LDB: =============== DONE WITH MIGRATION ================ 67951.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48759000 191.591 -140.276 35.3475 -140.276 -623.572 335.326 35.3475 335.326 384.045 GPRESSURE: 48759000 140.204 -10.2357 126.442 -21.4913 -513.046 115.371 167.024 348.728 270.421 PRESSAVG: 48759000 -5.42654 -6.98511 -2.33424 -6.98511 -33.8076 -28.6088 -2.33424 -28.6088 -26.5683 GPRESSAVG: 48759000 -7.95372 -9.07763 -0.793133 -6.20048 -31.6712 -31.4319 -2.50664 -28.5817 -26.8963 TIMING: 48759000 CPU: 67950.5, 0.00898942/step Wall: 67950.5, 0.00898942/step, 3.09885 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48759000 1928.6687 10303.7296 6874.3598 90.1326 -67593.8985 -694.9413 0.0000 0.0000 21978.7446 -27113.2045 310.5927 -49091.9491 -26942.6023 310.2544 -15.9783 -34.1403 311588.6470 -21.9341 -22.1738 PRESSURE: 48759500 9.24413 73.6945 266.607 73.6945 67.0286 -51.1402 266.607 -51.1402 -727.522 GPRESSURE: 48759500 -40.7346 8.77189 271.676 185.153 142.696 35.911 22.1324 -110.251 -723.334 PRESSAVG: 48759500 -44.6492 -40.6025 27.6965 -40.6025 33.6912 19.5547 27.6965 19.5547 14.3796 GPRESSAVG: 48759500 -42.6137 -42.0106 27.2512 -41.5168 31.4347 19.8813 25.3543 18.8545 15.0623 TIMING: 48759500 CPU: 67954.9, 0.00880753/step Wall: 67954.9, 0.00880753/step, 3.03493 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48759500 1919.9213 10392.2110 6924.0704 76.3625 -67676.9058 -691.1092 0.0000 0.0000 21760.0281 -27295.4217 307.5019 -49055.4498 -27125.2379 310.7722 -217.0830 -207.1240 311168.1853 1.1406 1.2944 WRITING COORDINATES TO DCD FILE AT STEP 48760000 WRITING COORDINATES TO RESTART FILE AT STEP 48760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48760000 49.1226 -44.6757 -32.2476 -44.6757 591.015 -67.2463 -32.2476 -67.2463 381.313 GPRESSURE: 48760000 -43.9947 14.2735 -13.3694 -23.5321 803.96 -67.6125 -9.93423 -130.679 282.861 PRESSAVG: 48760000 -51.0565 -9.6863 41.5903 -9.6863 34.3973 3.01384 41.5903 3.01384 12.7079 GPRESSAVG: 48760000 -52.915 -7.50383 41.0966 -10.2351 34.2582 4.42515 42.6009 1.7203 11.7772 TIMING: 48760000 CPU: 67959.3, 0.00885185/step Wall: 67959.3, 0.00885185/step, 3.04897 hours remaining, 3763.390625 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: 48760000 1937.7863 10457.5485 6863.7006 83.6643 -67753.1378 -656.0574 0.0000 0.0000 21784.1397 -27282.3559 307.8427 -49066.4956 -27110.2697 309.4265 340.4836 347.6087 311800.4752 -1.3171 -2.2932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48760000 PRESSURE: 48760500 126.73 -249.138 -47.1175 -249.138 -231.176 237.729 -47.1175 237.729 94.6265 GPRESSURE: 48760500 80.9747 -168.712 47.3074 -313.415 -232.535 251.786 -7.40286 299.705 106.119 PRESSAVG: 48760500 -4.98317 14.3769 1.84219 14.3769 -22.6541 12.9585 1.84219 12.9585 -23.7685 GPRESSAVG: 48760500 -5.14577 12.7863 0.917252 14.9052 -22.7898 12.5082 -0.852181 15.1833 -24.2415 TIMING: 48760500 CPU: 67963.7, 0.00883691/step Wall: 67963.7, 0.00883691/step, 3.0426 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48760500 1880.0835 10339.8084 6882.8525 78.1054 -67766.0624 -822.8190 0.0000 0.0000 21899.1156 -27508.9159 309.4675 -49408.0315 -27337.5614 309.4901 -3.2732 -15.1472 311668.7899 -17.1352 -17.3924 LDB: ============= START OF LOAD BALANCING ============== 67965.6 LDB: ============== END OF LOAD BALANCING =============== 67965.6 LDB: =============== DONE WITH MIGRATION ================ 67965.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67966 LDB: Largest compute 280 load 0.041786 is 13.9% of average load 0.300068 LDB: Average compute 0.011350 is 3.8% of average load 0.300068 LDB: TIME 67966 LOAD: AVG 0.300068 MAX 0.320206 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67966 LOAD: AVG 0.300068 MAX 0.320206 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67966 LOAD: AVG 0.300068 MAX 0.317675 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67966 LDB: =============== DONE WITH MIGRATION ================ 67966 Info: useSync: 1 useProxySync: 0 PRESSURE: 48761000 350.05 -229.175 385.958 -229.175 -68.9781 -343.411 385.958 -343.411 -665.658 GPRESSURE: 48761000 254.398 -171.759 139.035 -367.024 25.4788 -508.631 319.053 -342.543 -607.441 PRESSAVG: 48761000 8.94815 42.44 -6.64814 42.44 -7.89402 51.7425 -6.64814 51.7425 14.434 GPRESSAVG: 48761000 9.51211 38.6091 -6.0751 44.4409 -7.67978 51.4497 -6.47725 52.9516 13.2355 TIMING: 48761000 CPU: 67968.1, 0.00885082/step Wall: 67968.1, 0.00885082/step, 3.04616 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48761000 1825.9884 10255.6027 6934.9864 87.8859 -67742.8188 -706.9394 0.0000 0.0000 21821.8722 -27523.4227 308.3759 -49345.2949 -27348.9181 308.3699 -128.1954 -109.1879 311351.7390 5.1627 5.0226 PRESSURE: 48761500 -566.955 193.579 -95.689 193.579 92.5453 419.785 -95.689 419.785 63.346 GPRESSURE: 48761500 -390.676 216.764 -103.317 166.778 -101.774 398.351 -152.489 177.402 117.242 PRESSAVG: 48761500 18.4817 -48.0753 10.2625 -48.0753 -66.2115 44.1476 10.2625 44.1476 22.4066 GPRESSAVG: 48761500 20.2757 -46.2871 10.8722 -48.2568 -65.7656 43.0391 12.5131 43.0719 21.914 TIMING: 48761500 CPU: 67972.5, 0.00882561/step Wall: 67972.5, 0.00882561/step, 3.03625 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48761500 1856.0469 10400.1750 6879.7011 91.7799 -67823.0947 -724.7729 0.0000 0.0000 21808.8672 -27511.2975 308.1921 -49320.1647 -27342.8253 308.8530 -137.0213 -125.0694 310770.1214 -8.4411 -7.8586 PRESSURE: 48762000 -300.896 -133.236 433.757 -133.236 -110.629 36.8145 433.757 36.8145 -590.645 GPRESSURE: 48762000 -59.6901 -126.062 401.402 -96.1535 -260.916 59.7264 311.296 -84.1025 -623.861 PRESSAVG: 48762000 26.5039 -4.72402 32.375 -4.72402 40.682 18.3173 32.375 18.3173 -7.10537 GPRESSAVG: 48762000 25.3263 -5.86527 33.0067 -2.39662 39.7238 17.9387 32.5647 19.1935 -3.90368 TIMING: 48762000 CPU: 67977, 0.00886966/step Wall: 67977, 0.00886966/step, 3.05018 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48762000 1853.8977 10473.5905 6907.1987 85.0820 -67697.6775 -771.6932 0.0000 0.0000 21928.7603 -27220.8416 309.8864 -49149.6019 -27048.4760 309.6092 -334.0567 -314.8227 310859.3721 20.0268 20.3821 LDB: ============= START OF LOAD BALANCING ============== 67979.8 LDB: ============== END OF LOAD BALANCING =============== 67979.8 LDB: =============== DONE WITH MIGRATION ================ 67979.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67980.2 LDB: Largest compute 280 load 0.041423 is 13.8% of average load 0.299460 LDB: Average compute 0.011308 is 3.8% of average load 0.299460 LDB: TIME 67980.2 LOAD: AVG 0.29946 MAX 0.345725 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67980.2 LOAD: AVG 0.29946 MAX 0.345725 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67980.2 LOAD: AVG 0.29946 MAX 0.316412 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67980.2 LDB: =============== DONE WITH MIGRATION ================ 67980.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48762500 88.0465 -37.7556 343.632 -37.7556 137.647 -125.614 343.632 -125.614 122.19 GPRESSURE: 48762500 147.52 8.38901 283.546 -131.528 227.346 -105.69 387.884 -212.602 29.2801 PRESSAVG: 48762500 -27.5007 9.04217 29.4807 9.04217 17.3595 43.4728 29.4807 43.4728 43.6216 GPRESSAVG: 48762500 -27.7634 7.971 29.5093 9.92384 19.704 45.9374 28.6574 42.4063 42.3573 TIMING: 48762500 CPU: 67981.4, 0.00887133/step Wall: 67981.4, 0.00887133/step, 3.04952 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48762500 1808.4594 10409.3717 6883.1526 85.4230 -67596.7942 -841.5305 0.0000 0.0000 21916.2474 -27335.6706 309.7096 -49251.9180 -27165.6448 309.6106 115.9613 134.7154 311248.4852 11.1601 11.4326 PRESSURE: 48763000 -412.452 -245.032 -51.6235 -245.032 276.239 -131.469 -51.6235 -131.469 -486.485 GPRESSURE: 48763000 -309.855 -6.12405 -150.137 -329.449 260.948 -173.816 101.022 65.9353 -518.578 PRESSAVG: 48763000 3.25772 3.66363 11.7605 3.66363 34.6568 24.6605 11.7605 24.6605 -10.7544 GPRESSAVG: 48763000 2.48052 2.74051 13.1235 2.69058 33.276 22.6672 11.7596 26.0804 -10.9378 TIMING: 48763000 CPU: 67985.8, 0.00885429/step Wall: 67985.8, 0.00885429/step, 3.04243 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48763000 1921.5398 10312.4816 6895.1907 74.2110 -67851.0837 -605.8830 0.0000 0.0000 21977.2318 -27276.3119 310.5714 -49253.5437 -27101.8441 309.8024 -207.5661 -189.1617 310104.0447 9.0534 8.2729 PRESSURE: 48763500 -65.4387 122.469 88.5395 122.469 -597.23 94.2676 88.5395 94.2676 -459.492 GPRESSURE: 48763500 -167.721 295.595 213.418 -107.113 -401.085 16.3444 -37.8173 156.621 -514.915 PRESSAVG: 48763500 -10.3268 1.13918 -36.4838 1.13918 23.4876 76.1112 -36.4838 76.1112 16.5749 GPRESSAVG: 48763500 -10.5967 0.406607 -37.0206 3.70736 23.8308 78.0779 -36.3855 74.6507 16.5685 TIMING: 48763500 CPU: 67990.2, 0.00880904/step Wall: 67990.2, 0.00880904/step, 3.02566 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48763500 1886.1206 10433.8570 6924.7115 80.4331 -67916.0469 -616.1590 0.0000 0.0000 21977.1175 -27229.9662 310.5697 -49207.0837 -27061.0500 310.4938 -374.0537 -361.2402 310491.1744 9.9119 9.9342 LDB: ============= START OF LOAD BALANCING ============== 67994 LDB: ============== END OF LOAD BALANCING =============== 67994 LDB: =============== DONE WITH MIGRATION ================ 67994 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 67994.3 LDB: Largest compute 280 load 0.039375 is 13.2% of average load 0.299283 LDB: Average compute 0.011343 is 3.8% of average load 0.299283 LDB: TIME 67994.3 LOAD: AVG 0.299283 MAX 0.329219 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 67994.3 LOAD: AVG 0.299283 MAX 0.329219 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 67994.3 LOAD: AVG 0.299283 MAX 0.315885 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 67994.3 LDB: =============== DONE WITH MIGRATION ================ 67994.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48764000 230.418 219.476 140.107 219.476 -200.455 -357.926 140.107 -357.926 -121.552 GPRESSURE: 48764000 248.657 45.1981 100.71 134.764 -180.504 -338.705 195.631 -447.205 -148.562 PRESSAVG: 48764000 -16.6083 -61.9503 -10.7185 -61.9503 -12.4613 35.5877 -10.7185 35.5877 -5.30201 GPRESSAVG: 48764000 -15.551 -62.1641 -10.0884 -61.7924 -10.8649 35.8089 -10.7227 37.5388 -5.44781 TIMING: 48764000 CPU: 67994.7, 0.0088413/step Wall: 67994.7, 0.0088413/step, 3.03551 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48764000 1838.4782 10433.2535 6916.3320 103.9091 -67763.8288 -620.7983 0.0000 0.0000 22235.0361 -26857.6180 314.2145 -49092.6541 -26682.5597 311.9985 -30.5296 -26.8032 310713.7695 -11.4572 -10.6212 PRESSURE: 48764500 -122.014 -227.225 -582.38 -227.225 126.842 -105.982 -582.38 -105.982 -203.764 GPRESSURE: 48764500 145.036 -222.946 -503.988 -332.423 120 -80.2744 -265.212 128.262 -290.699 PRESSAVG: 48764500 12.3992 -14.1458 -3.71762 -14.1458 50.482 -19.6596 -3.71762 -19.6596 -10.9113 GPRESSAVG: 48764500 12.4665 -12.9849 -3.39254 -15.9283 50.5134 -18.6549 -1.87921 -17.6078 -9.56644 TIMING: 48764500 CPU: 67999.1, 0.00880868/step Wall: 67999.1, 0.00880868/step, 3.02309 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48764500 1859.7383 10426.6195 6892.4415 78.4462 -67350.7085 -896.0309 0.0000 0.0000 22165.3702 -26824.1238 313.2300 -48989.4940 -26648.6884 313.0267 -66.3121 -8.5544 309504.6713 17.3233 17.8045 WRITING COORDINATES TO DCD FILE AT STEP 48765000 WRITING COORDINATES TO RESTART FILE AT STEP 48765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48765000 715.864 -59.126 -158.48 -59.126 -150.277 201.744 -158.48 201.744 -319.257 GPRESSURE: 48765000 728.21 -165.341 -179.19 -203.159 -267.055 221.063 -326.096 269.683 -196.164 PRESSAVG: 48765000 -67.685 -3.06474 -65.8207 -3.06474 51.747 -48.1506 -65.8207 -48.1506 -3.22807 GPRESSAVG: 48765000 -68.7272 -4.47041 -65.0107 -4.28537 53.2029 -49.1803 -65.3675 -48.9698 -5.05699 TIMING: 48765000 CPU: 68003.5, 0.00885979/step Wall: 68003.5, 0.00885979/step, 3.0394 hours remaining, 3763.390625 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: 48765000 1902.7647 10393.8725 6858.7031 97.7493 -67682.1177 -787.3666 0.0000 0.0000 22171.2894 -27045.1053 313.3137 -49216.3946 -26876.1660 311.7747 82.1103 88.3302 309374.7720 -6.3887 -6.8604 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48765000 LDB: ============= START OF LOAD BALANCING ============== 68008.1 LDB: ============== END OF LOAD BALANCING =============== 68008.1 LDB: =============== DONE WITH MIGRATION ================ 68008.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68008.4 LDB: Largest compute 280 load 0.040153 is 13.4% of average load 0.299162 LDB: Average compute 0.011354 is 3.8% of average load 0.299162 LDB: TIME 68008.4 LOAD: AVG 0.299162 MAX 0.318758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 68008.5 LOAD: AVG 0.299162 MAX 0.318758 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 68008.5 LOAD: AVG 0.299162 MAX 0.316628 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 68008.5 LDB: =============== DONE WITH MIGRATION ================ 68008.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48765500 272.221 -15.3633 -4.22401 -15.3633 -325.087 -162.576 -4.22401 -162.576 -259.273 GPRESSURE: 48765500 232.904 -187.747 -114.31 183.105 -194.958 -349.535 209.582 -221.334 -241.271 PRESSAVG: 48765500 6.30048 -41.2596 -27.8549 -41.2596 23.0146 -26.1351 -27.8549 -26.1351 -7.88348 GPRESSAVG: 48765500 6.94673 -41.2301 -27.9209 -40.0436 22.7368 -25.122 -28.1258 -26.6038 -7.55082 TIMING: 48765500 CPU: 68007.9, 0.00887379/step Wall: 68007.9, 0.00887379/step, 3.04297 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48765500 1894.6595 10316.9640 6905.7582 82.5479 -67942.1933 -538.7854 0.0000 0.0000 22011.5657 -27269.4833 311.0565 -49281.0491 -27100.3327 311.3647 -104.0463 -67.7751 310030.7354 7.1439 7.3776 PRESSURE: 48766000 205.119 220.433 17.8667 220.433 -290.962 320.238 17.8667 320.238 213.642 GPRESSURE: 48766000 184.694 239.867 -82.0061 65.4327 -290.153 274.903 167.727 286.013 235.516 PRESSAVG: 48766000 6.86074 32.0832 -62.8043 32.0832 27.3329 50.8781 -62.8043 50.8781 -17.6929 GPRESSAVG: 48766000 8.65526 31.5011 -63.6267 31.8397 27.6783 49.2747 -62.4966 50.3081 -17.8676 TIMING: 48766000 CPU: 68012.3, 0.00881321/step Wall: 68012.3, 0.00881321/step, 3.02097 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48766000 1887.3723 10451.0143 6907.4342 75.7790 -67685.3086 -775.9116 0.0000 0.0000 22021.7173 -27117.9030 311.2000 -49139.6204 -26934.8604 311.3073 42.5996 43.3526 308736.2153 5.5002 6.1553 PRESSURE: 48766500 -311.619 -49.1842 134.617 -49.1842 221.469 89.1963 134.617 89.1963 -118.523 GPRESSURE: 48766500 -405.287 -88.4739 128.577 -54.8922 363.058 83.867 288.635 209.828 -115.468 PRESSAVG: 48766500 -16.1192 20.093 0.955578 20.093 -9.33258 -40.0301 0.955578 -40.0301 9.3279 GPRESSAVG: 48766500 -17.6967 20.8678 3.19526 21.2988 -7.51159 -40.4031 0.413621 -38.227 7.60943 TIMING: 48766500 CPU: 68016.8, 0.00885775/step Wall: 68016.8, 0.00885774/step, 3.03501 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48766500 1957.9901 10306.6337 6907.4500 79.7651 -67766.2672 -717.2641 0.0000 0.0000 21902.0509 -27329.6415 309.5089 -49231.6924 -27163.2667 311.0176 -69.5577 -52.5657 311178.0584 -5.3746 -5.8663 LDB: ============= START OF LOAD BALANCING ============== 68022.3 LDB: ============== END OF LOAD BALANCING =============== 68022.3 LDB: =============== DONE WITH MIGRATION ================ 68022.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68022.6 LDB: Largest compute 280 load 0.040643 is 13.6% of average load 0.299722 LDB: Average compute 0.011330 is 3.8% of average load 0.299722 LDB: TIME 68022.6 LOAD: AVG 0.299722 MAX 0.331254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 68022.6 LOAD: AVG 0.299722 MAX 0.331254 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 68022.6 LOAD: AVG 0.299722 MAX 0.317351 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 68022.6 LDB: =============== DONE WITH MIGRATION ================ 68022.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48767000 387.223 79.2 41.8854 79.2 -256.218 163.173 41.8854 163.173 88.0064 GPRESSURE: 48767000 302.927 58.3446 5.83233 48.5787 -315.662 203.239 -1.73217 138.717 266.826 PRESSAVG: 48767000 -19.8987 54.4865 -13.8795 54.4865 27.1726 26.9869 -13.8795 26.9869 -17.2065 GPRESSAVG: 48767000 -20.0428 52.6899 -14.4679 53.805 28.7099 26.9787 -15.1384 29.0083 -17.1116 TIMING: 48767000 CPU: 68021.2, 0.00887032/step Wall: 68021.2, 0.00887032/step, 3.03809 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48767000 1909.9324 10312.7967 6905.3422 76.5198 -67809.9116 -546.0572 0.0000 0.0000 22053.1757 -27098.2020 311.6446 -49151.3777 -26920.5334 310.2975 73.0037 84.6971 310403.4266 -3.3109 -2.8148 PRESSURE: 48767500 -182.554 331.386 -354.1 331.386 104.989 31.7367 -354.1 31.7367 -420.708 GPRESSURE: 48767500 -128.672 302.868 -488.349 380.36 84.3874 -124.542 -242.329 202.161 -427.703 PRESSAVG: 48767500 17.9149 -69.5061 1.76669 -69.5061 -4.76572 27.8458 1.76669 27.8458 9.00753 GPRESSAVG: 48767500 18.5545 -68.5717 2.54201 -70.5581 -6.53767 26.3106 -0.815094 26.715 10.4512 TIMING: 48767500 CPU: 68025.6, 0.00884865/step Wall: 68025.6, 0.00884865/step, 3.02943 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48767500 1873.3287 10283.4414 6888.1929 82.3231 -67380.8297 -882.0574 0.0000 0.0000 21965.6153 -27169.9857 310.4072 -49135.6010 -26992.6085 310.4938 -166.0911 -157.3292 311358.3775 7.3856 7.4894 PRESSURE: 48768000 57.6912 318.371 37.7277 318.371 -70.6705 -57.048 37.7277 -57.048 -394.338 GPRESSURE: 48768000 130.27 373.921 52.1779 390.153 -11.3507 40.814 101.098 -68.2369 -389.612 PRESSAVG: 48768000 -31.5634 -2.08163 25.6865 -2.08163 -11.6625 6.07181 25.6865 6.07181 14.0306 GPRESSAVG: 48768000 -31.2925 -2.49661 25.8684 -3.92378 -9.52755 7.18531 26.8113 6.84523 16.5273 TIMING: 48768000 CPU: 68030.1, 0.00889964/step Wall: 68030.1, 0.00889964/step, 3.04565 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48768000 1857.0021 10463.6353 6795.2173 82.6666 -67694.3752 -675.2016 0.0000 0.0000 22078.6216 -27092.4339 312.0042 -49171.0555 -26915.8049 311.0393 -135.7724 -90.2309 311566.7395 -9.7318 -8.0976 PRESSURE: 48768500 576.337 7.51138 234.145 7.51138 127.546 -185.755 234.145 -185.755 -555.549 GPRESSURE: 48768500 378.946 -51.29 191.595 -30.7842 273.111 -222.936 167.79 -107.171 -499.716 PRESSAVG: 48768500 29.0408 17.3912 -13.7228 17.3912 24.0378 60.3337 -13.7228 60.3337 -18.969 GPRESSAVG: 48768500 29.6318 16.0682 -13.5631 18.7507 25.053 61.1334 -12.7416 57.8971 -18.5649 TIMING: 48768500 CPU: 68034.5, 0.00889224/step Wall: 68034.5, 0.00889224/step, 3.04189 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48768500 1839.6380 10274.6424 6917.2898 81.0808 -67780.6701 -498.0187 0.0000 0.0000 21922.9918 -27243.0459 309.8049 -49166.0377 -27069.1680 310.9731 49.4447 50.7807 310745.8772 11.3699 12.0400 LDB: ============= START OF LOAD BALANCING ============== 68036.5 LDB: ============== END OF LOAD BALANCING =============== 68036.5 LDB: =============== DONE WITH MIGRATION ================ 68036.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68036.8 LDB: Largest compute 280 load 0.039770 is 13.3% of average load 0.299430 LDB: Average compute 0.011347 is 3.8% of average load 0.299430 LDB: TIME 68036.8 LOAD: AVG 0.29943 MAX 0.33317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 68036.8 LOAD: AVG 0.29943 MAX 0.33317 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 68036.8 LOAD: AVG 0.29943 MAX 0.316916 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 68036.8 LDB: =============== DONE WITH MIGRATION ================ 68036.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48769000 68.5711 -11.4233 163.411 -11.4233 415.306 67.7429 163.411 67.7429 131.622 GPRESSURE: 48769000 -4.20046 -62.1879 176.448 -62.9146 323.167 47.5029 -76.7314 202.276 285.192 PRESSAVG: 48769000 -46.8874 15.5246 -31.9186 15.5246 11.439 71.9318 -31.9186 71.9318 19.374 GPRESSAVG: 48769000 -46.5116 15.5858 -32.8172 14.2263 11.9179 71.7647 -30.1464 71.2336 19.2727 TIMING: 48769000 CPU: 68039, 0.00893562/step Wall: 68039, 0.00893562/step, 3.05548 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48769000 1877.2324 10451.1395 6865.3829 88.9849 -67641.3420 -747.5589 0.0000 0.0000 21836.3713 -27269.7900 308.5808 -49106.1612 -27099.6085 309.7558 205.1663 201.3860 310419.3365 -5.3582 -5.1070 PRESSURE: 48769500 -117.138 -29.3637 -47.1705 -29.3637 -454.57 320.03 -47.1705 320.03 -341.109 GPRESSURE: 48769500 -177.476 11.5835 -215.909 3.08268 -392.735 306.591 -165.301 94.5801 -294.48 PRESSAVG: 48769500 9.14291 46.0544 1.55185 46.0544 21.4414 109.646 1.55185 109.646 8.0016 GPRESSAVG: 48769500 5.75752 45.5944 0.823854 42.8405 23.3265 110.403 -0.034895 108.702 7.92948 TIMING: 48769500 CPU: 68043.4, 0.00885495/step Wall: 68043.4, 0.00885495/step, 3.02667 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48769500 1873.0674 10214.4483 6835.4317 89.3665 -67740.0870 -753.8951 0.0000 0.0000 22011.5137 -27470.1546 311.0558 -49481.6683 -27305.8071 309.4766 -304.2725 -288.2305 309872.4154 12.8620 12.3378 WRITING COORDINATES TO DCD FILE AT STEP 48770000 WRITING COORDINATES TO RESTART FILE AT STEP 48770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48770000 385.858 -88.8043 210.596 -88.8043 246.308 29.8884 210.596 29.8884 211.412 GPRESSURE: 48770000 274.494 -187.38 344.26 -245.118 455.099 -100.375 124.226 175.105 173.753 PRESSAVG: 48770000 -1.43364 26.0564 -11.3234 26.0564 -3.5481 69.3882 -11.3234 69.3882 13.8544 GPRESSAVG: 48770000 -0.646362 24.2259 -11.5991 24.7394 -1.35536 68.0919 -11.2153 68.6923 13.0208 TIMING: 48770000 CPU: 68047.8, 0.00881101/step Wall: 68047.8, 0.00881101/step, 3.01043 hours remaining, 3763.390625 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: 48770000 1874.4941 10297.9110 6888.0158 76.8839 -67852.9927 -680.3048 0.0000 0.0000 21949.8697 -27446.1230 310.1847 -49395.9927 -27272.9730 309.0708 281.1927 301.1155 310280.0812 2.9576 3.6730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48770000 LDB: ============= START OF LOAD BALANCING ============== 68050.7 LDB: ============== END OF LOAD BALANCING =============== 68050.7 LDB: =============== DONE WITH MIGRATION ================ 68050.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68051 LDB: Largest compute 2530 load 0.040432 is 13.4% of average load 0.300861 LDB: Average compute 0.011409 is 3.8% of average load 0.300861 LDB: TIME 68051 LOAD: AVG 0.300861 MAX 0.326588 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 68051 LOAD: AVG 0.300861 MAX 0.326588 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 68051 LOAD: AVG 0.300861 MAX 0.318465 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 68051 LDB: =============== DONE WITH MIGRATION ================ 68051 Info: useSync: 1 useProxySync: 0 PRESSURE: 48770500 -892.421 237.606 17.3138 237.606 222.333 127.447 17.3138 127.447 -162.449 GPRESSURE: 48770500 -759.464 278.621 63.171 193.12 154.876 109.442 -95.5478 66.2748 -233.969 PRESSAVG: 48770500 -14.7491 9.47257 -25.1499 9.47257 16.2909 44.583 -25.1499 44.583 -23.2377 GPRESSAVG: 48770500 -15.3781 9.99526 -23.589 9.4458 17.0008 46.7386 -24.1557 43.162 -22.0368 TIMING: 48770500 CPU: 68052.3, 0.00888297/step Wall: 68052.3, 0.00888297/step, 3.03378 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48770500 1872.3296 10396.1485 6842.7646 82.5938 -67654.1555 -852.5982 0.0000 0.0000 22002.1711 -27310.7460 310.9238 -49312.9172 -27143.5645 310.2623 -277.5122 -279.5192 309216.5650 -7.2320 -6.8047 PRESSURE: 48771000 -419.301 360.348 118.608 360.348 -65.6763 -76.7444 118.608 -76.7444 338.837 GPRESSURE: 48771000 -297.856 207.73 30.8162 365.426 51.827 -171.134 120.511 -175.598 176.364 PRESSAVG: 48771000 -33.7836 90.9043 0.53651 90.9043 -6.29831 17.3098 0.53651 17.3098 22.1799 GPRESSAVG: 48771000 -34.8638 88.8017 -1.70379 89.6813 -8.14356 14.6443 2.29484 18.8356 20.7465 TIMING: 48771000 CPU: 68056.7, 0.00889476/step Wall: 68056.7, 0.00889476/step, 3.03657 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48771000 1914.4842 10362.2252 6829.5811 83.8939 -67738.4294 -803.4062 0.0000 0.0000 22029.0747 -27322.5765 311.3040 -49351.6513 -27150.8323 310.6157 -48.7136 -23.2219 308644.7073 -5.9673 -7.4203 PRESSURE: 48771500 -1045.64 68.5744 26.0968 68.5744 -192.83 274.853 26.0968 274.853 -68.8451 GPRESSURE: 48771500 -861.419 41.1398 100.949 -83.7036 -243.299 192.504 144.87 299.738 -126.26 PRESSAVG: 48771500 -29.6539 -7.89599 -3.09444 -7.89599 30.1313 -26.572 -3.09444 -26.572 -19.9753 GPRESSAVG: 48771500 -28.2191 -7.30785 -1.41786 -8.95215 31.1514 -25.3233 -3.81615 -25.9168 -22.0419 TIMING: 48771500 CPU: 68061.1, 0.00883621/step Wall: 68061.1, 0.00883621/step, 3.01536 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48771500 1905.0650 10301.4972 6816.3914 81.0076 -67609.5457 -901.9340 0.0000 0.0000 21955.1128 -27452.4056 310.2588 -49407.5184 -27279.1071 309.9250 -435.7713 -410.3260 309284.8197 -6.4993 -6.3698 LDB: ============= START OF LOAD BALANCING ============== 68064.8 LDB: ============== END OF LOAD BALANCING =============== 68064.8 LDB: =============== DONE WITH MIGRATION ================ 68064.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68065.2 LDB: Largest compute 280 load 0.041750 is 13.8% of average load 0.301608 LDB: Average compute 0.011411 is 3.8% of average load 0.301608 LDB: TIME 68065.2 LOAD: AVG 0.301608 MAX 0.325836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 68065.2 LOAD: AVG 0.301608 MAX 0.325836 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 68065.2 LOAD: AVG 0.301608 MAX 0.319627 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 68065.2 LDB: =============== DONE WITH MIGRATION ================ 68065.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48772000 397.361 -74.0155 -127.031 -74.0155 426.641 59.2858 -127.031 59.2858 29.2428 GPRESSURE: 48772000 482.105 -138.506 53.5463 -147.759 441.266 159.86 -109.749 -6.50847 -26.8074 PRESSAVG: 48772000 -0.0118303 42.3837 -3.71054 42.3837 1.50505 -33.9019 -3.71054 -33.9019 9.7633 GPRESSAVG: 48772000 1.36521 38.1415 -3.78736 40.9678 0.283797 -34.8859 -6.45401 -31.6688 9.28879 TIMING: 48772000 CPU: 68065.6, 0.00888825/step Wall: 68065.6, 0.00888825/step, 3.03188 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48772000 1880.8299 10455.5453 6936.9342 80.2750 -68001.3881 -575.7017 0.0000 0.0000 21994.5566 -27228.9489 310.8162 -49223.5055 -27060.4668 310.4722 284.4149 298.8547 308676.6372 3.7522 3.6459 PRESSURE: 48772500 -177.137 155.656 -68.8793 155.656 -76.7818 57.6451 -68.8793 57.6451 279.88 GPRESSURE: 48772500 -40.0447 29.5911 100.437 74.6454 -65.3371 197.797 54.4102 50.814 152.633 PRESSAVG: 48772500 -3.19153 10.1576 21.7795 10.1576 -75.2241 62.6002 21.7795 62.6002 -12.9195 GPRESSAVG: 48772500 -1.93087 9.79366 19.419 11.3499 -74.5146 62.5193 20.2558 61.8693 -13.4448 TIMING: 48772500 CPU: 68070, 0.00884709/step Wall: 68070, 0.00884709/step, 3.01661 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48772500 1859.7379 10441.3104 6819.1577 82.8874 -67902.1789 -698.1615 0.0000 0.0000 21759.2555 -27637.9914 307.4910 -49397.2470 -27463.1408 309.8523 8.6536 15.7504 310572.1771 -30.4451 -29.9634 PRESSURE: 48773000 110.746 100.919 -32.6821 100.919 13.0868 702.24 -32.6821 702.24 -61.582 GPRESSURE: 48773000 74.3741 144.156 -49.8972 92.0926 12.4627 763.318 168.079 450.46 48.2128 PRESSAVG: 48773000 -18.628 30.9282 62.3708 30.9282 -34.6433 66.9331 62.3708 66.9331 16.3285 GPRESSAVG: 48773000 -21.341 31.6927 62.1015 31.2188 -34.2472 67.3738 63.1361 67.6289 18.0539 TIMING: 48773000 CPU: 68074.4, 0.00887551/step Wall: 68074.4, 0.00887551/step, 3.02507 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48773000 1915.3298 10355.7148 6897.0557 85.2835 -68078.5553 -498.2362 0.0000 0.0000 22091.7655 -27231.6422 312.1899 -49323.4077 -27063.8299 309.7178 20.7502 45.0165 310419.0591 -12.3142 -12.5114 LDB: ============= START OF LOAD BALANCING ============== 68079 LDB: ============== END OF LOAD BALANCING =============== 68079 LDB: =============== DONE WITH MIGRATION ================ 68079 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68079.4 LDB: Largest compute 280 load 0.043765 is 14.6% of average load 0.299268 LDB: Average compute 0.011338 is 3.8% of average load 0.299268 LDB: TIME 68079.4 LOAD: AVG 0.299268 MAX 0.316934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 68079.4 LOAD: AVG 0.299268 MAX 0.316934 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 68079.4 LOAD: AVG 0.299268 MAX 0.316934 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 68079.4 LDB: =============== DONE WITH MIGRATION ================ 68079.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48773500 93.6593 -154.36 170.713 -154.36 134.993 -149.581 170.713 -149.581 -54.2559 GPRESSURE: 48773500 118.519 -181.118 171.339 -121.747 182.266 -237.54 66.0934 -137.785 -95.9779 PRESSAVG: 48773500 23.5533 54.4633 -5.78461 54.4633 39.2639 26.0758 -5.78461 26.0758 30.7593 GPRESSAVG: 48773500 21.3836 54.9657 -5.40572 53.3246 37.2403 27.6248 -5.62142 25.0444 30.6601 TIMING: 48773500 CPU: 68078.9, 0.00882968/step Wall: 68078.9, 0.00882967/step, 3.00822 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48773500 1846.7857 10424.8452 6893.8363 79.6504 -67612.5737 -710.2141 0.0000 0.0000 21868.8726 -27208.7975 309.0401 -49077.6702 -27022.8960 310.0842 58.1320 68.2689 310752.7474 31.1922 29.7613 PRESSURE: 48774000 -328.808 -98.1914 71.7229 -98.1914 -500.899 597.943 71.7229 597.943 175.528 GPRESSURE: 48774000 -342.416 99.0694 139.843 -48.7471 -450.174 386.942 123.87 426.117 252.299 PRESSAVG: 48774000 -18.2998 -4.13722 -19.5165 -4.13722 -0.134761 53.9549 -19.5165 53.9549 -8.11443 GPRESSAVG: 48774000 -17.0108 -5.25322 -18.9902 -5.92965 -0.849475 53.4143 -16.9179 52.6174 -5.86163 TIMING: 48774000 CPU: 68083.3, 0.00889074/step Wall: 68083.3, 0.00889074/step, 3.02779 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48774000 1848.1868 10395.6044 6852.5993 79.9220 -67887.5558 -721.4332 0.0000 0.0000 22383.4104 -27049.2660 316.3113 -49432.6764 -26877.5580 311.1450 -218.0598 -180.0969 310098.6059 -8.8497 -7.9073 PRESSURE: 48774500 131.899 -177.994 175.228 -177.994 86.1796 192.613 175.228 192.613 -64.6505 GPRESSURE: 48774500 136.272 -169.12 235.065 -15.5341 257.563 190.095 106.19 -64.0494 -134.519 PRESSAVG: 48774500 -11.7783 7.57927 58.8858 7.57927 -20.4478 -39.0733 58.8858 -39.0733 -13.8337 GPRESSAVG: 48774500 -11.4128 8.65526 60.3203 7.01695 -21.272 -37.2462 57.9718 -36.9232 -14.4031 TIMING: 48774500 CPU: 68087.7, 0.00888765/step Wall: 68087.7, 0.00888765/step, 3.0255 hours remaining, 3763.390625 MB of memory in use. ENERGY: 48774500 1894.4079 10328.1567 6881.0951 104.9328 -67860.1513 -625.0034 0.0000 0.0000 21937.9417 -27338.6205 310.0161 -49276.5622 -27172.1293 311.0967 51.1428 86.4388 310720.9321 -15.3533 -15.6960 LDB: ============= START OF LOAD BALANCING ============== 68093.2 LDB: ============== END OF LOAD BALANCING =============== 68093.2 LDB: =============== DONE WITH MIGRATION ================ 68093.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68093.6 LDB: Largest compute 280 load 0.041105 is 13.8% of average load 0.298724 LDB: Average compute 0.011298 is 3.8% of average load 0.298724 LDB: TIME 68093.6 LOAD: AVG 0.298724 MAX 0.322244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3763.39 MB LDB: TIME 68093.6 LOAD: AVG 0.298724 MAX 0.322244 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: TIME 68093.6 LOAD: AVG 0.298724 MAX 0.315576 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3763.39 MB LDB: ============== END OF LOAD BALANCING =============== 68093.6 LDB: =============== DONE WITH MIGRATION ================ 68093.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48775000 WRITING COORDINATES TO RESTART FILE AT STEP 48775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48775000 -241.588 -1.95714 -104.971 -1.95714 362.439 -164.888 -104.971 -164.888 -320.767 GPRESSURE: 48775000 -69.2627 -317.096 -145.153 -19.6312 329.867 -246.457 137.845 -43.7283 -358.168 PRESSAVG: 48775000 56.0523 6.12571 72.5082 6.12571 -12.0993 5.18581 72.5082 5.18581 -31.043 GPRESSAVG: 48775000 54.3962 4.28813 72.0868 6.01418 -11.354 4.42724 72.1538 7.26662 -30.793 TIMING: 48775000 CPU: 68092.2, 0.00887764/step Wall: 68092.2, 0.00887764/step, 3.02086 hours remaining, 3769.390625 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: 48775000 1867.0979 10200.7503 6873.2049 87.9466 -67849.3726 -655.2012 0.0000 0.0000 21722.0723 -27753.5018 306.9656 -49475.5741 -27587.1349 309.4072 -66.6382 -32.5213 310071.5282 4.3033 4.0831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48775000 PRESSURE: 48775500 -187.878 43.6648 36.5446 43.6648 382.768 199.252 36.5446 199.252 668.226 GPRESSURE: 48775500 -143.718 10.2038 137.17 58.8661 323.636 98.1017 178.395 151.319 727.108 PRESSAVG: 48775500 7.23002 35.6899 -37.3399 35.6899 -8.97687 34.2602 -37.3399 34.2602 -15.1663 GPRESSAVG: 48775500 6.90481 38.0692 -37.429 35.7069 -9.27055 35.2143 -37.9039 35.0463 -14.4032 TIMING: 48775500 CPU: 68096.6, 0.00879735/step Wall: 68096.6, 0.00879735/step, 2.99232 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48775500 1802.4642 10285.1998 6900.0909 87.5435 -68086.7388 -584.8737 0.0000 0.0000 22059.3684 -27536.9457 311.7321 -49596.3141 -27361.1297 308.0581 287.7053 302.3419 309221.7820 -5.6377 -5.5897 PRESSURE: 48776000 195.09 -49.6602 -57.9762 -49.6602 147.19 -65.6572 -57.9762 -65.6572 -427.177 GPRESSURE: 48776000 62.6417 -167.174 -81.0388 -23.7749 133.653 70.6675 14.185 -55.122 -225.055 PRESSAVG: 48776000 -32.4275 -6.52415 26.2553 -6.52415 16.2318 -45.3881 26.2553 -45.3881 -15.3423 GPRESSAVG: 48776000 -31.1632 -7.65393 26.3134 -4.01635 15.4902 -44.8103 25.3534 -46.8236 -15.7441 TIMING: 48776000 CPU: 68101, 0.00886596/step Wall: 68101, 0.00886596/step, 3.01443 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48776000 1881.8185 10257.6585 6886.6132 72.0152 -68076.7109 -622.8178 0.0000 0.0000 22117.4658 -27483.9575 312.5531 -49601.4233 -27310.9381 309.5826 -28.2987 -9.5871 309989.8193 -10.5127 -10.4724 PRESSURE: 48776500 -605.447 17.5636 337.291 17.5636 -783.158 -502.381 337.291 -502.381 202.761 GPRESSURE: 48776500 -513.122 96.1945 306.426 167.343 -755.068 -303.235 431.954 -516.781 142.143 PRESSAVG: 48776500 -61.175 -5.32656 -37.8779 -5.32656 3.7727 19.2322 -37.8779 19.2322 -2.62083 GPRESSAVG: 48776500 -61.6288 -4.72729 -38.73 -7.7121 3.95795 21.1239 -36.4313 19.3626 -2.11288 TIMING: 48776500 CPU: 68105.5, 0.00889534/step Wall: 68105.5, 0.00889534/step, 3.02318 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48776500 1893.8313 10291.2476 6960.2459 77.9406 -67760.4628 -701.6313 0.0000 0.0000 21951.9454 -27286.8832 310.2140 -49238.8287 -27124.6462 309.8609 -395.2810 -375.3489 310977.8371 -20.0077 -19.9279 LDB: ============= START OF LOAD BALANCING ============== 68107.4 LDB: ============== END OF LOAD BALANCING =============== 68107.4 LDB: =============== DONE WITH MIGRATION ================ 68107.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68107.8 LDB: Largest compute 280 load 0.041945 is 13.9% of average load 0.301012 LDB: Average compute 0.011387 is 3.8% of average load 0.301012 LDB: TIME 68107.8 LOAD: AVG 0.301012 MAX 0.322183 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68107.8 LOAD: AVG 0.301012 MAX 0.322183 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68107.8 LOAD: AVG 0.301012 MAX 0.318732 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68107.8 LDB: =============== DONE WITH MIGRATION ================ 68107.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48777000 557.869 -123.632 256.933 -123.632 184.832 77.6332 256.933 77.6332 326.259 GPRESSURE: 48777000 413.86 -60.1212 113.716 -92.9353 300.694 64.5111 292.904 -3.39605 376.636 PRESSAVG: 48777000 -32.5612 43.3383 11.6175 43.3383 86.7179 -10.6618 11.6175 -10.6618 -5.65082 GPRESSAVG: 48777000 -34.3796 42.7552 10.905 43.2975 87.6034 -13.2656 10.6951 -11.0225 -4.95071 TIMING: 48777000 CPU: 68109.9, 0.00890203/step Wall: 68109.9, 0.00890203/step, 3.02422 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48777000 1859.7273 10488.6607 6910.0885 86.8435 -67820.4644 -788.0303 0.0000 0.0000 21854.2300 -27408.9447 308.8332 -49263.1747 -27238.0839 310.0493 356.3197 363.7303 310160.4797 16.1686 16.0910 PRESSURE: 48777500 -270.098 390.366 -105.09 390.366 -79.466 -284.848 -105.09 -284.848 738.139 GPRESSURE: 48777500 -309.489 365.81 -123.548 149.636 -25.0994 -222.419 -63.0959 -54.0045 780.155 PRESSAVG: 48777500 -67.2563 36.6804 16.2735 36.6804 -4.55619 48.8271 16.2735 48.8271 -32.4288 GPRESSAVG: 48777500 -69.1719 38.6491 16.4059 36.4303 -3.4308 49.8244 16.5257 51.8359 -32.3862 TIMING: 48777500 CPU: 68114.3, 0.00886416/step Wall: 68114.3, 0.00886416/step, 3.01012 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48777500 1896.1610 10223.2666 6869.2937 87.2230 -67958.1403 -578.3430 0.0000 0.0000 21812.1537 -27648.3852 308.2386 -49460.5390 -27467.8570 309.5817 129.5250 148.5222 310242.1968 -34.7471 -34.9963 PRESSURE: 48778000 -101.33 -16.8839 91.8938 -16.8839 -82.1391 2.71661 91.8938 2.71661 -204.141 GPRESSURE: 48778000 -82.0508 -11.4205 92.2314 133.062 17.7499 48.7344 279.43 137.753 -249.024 PRESSAVG: 48778000 -39.0066 6.91272 77.4384 6.91272 49.8665 -29.1645 77.4384 -29.1645 -9.8891 GPRESSAVG: 48778000 -38.9969 5.97494 77.9796 7.55069 51.1073 -30.2724 76.6284 -30.4619 -10.2504 TIMING: 48778000 CPU: 68118.8, 0.00885335/step Wall: 68118.8, 0.00885335/step, 3.00522 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48778000 1847.8970 10448.2468 6807.6981 87.5586 -67692.1632 -708.0739 0.0000 0.0000 21882.3790 -27326.4576 309.2309 -49208.8367 -27152.1377 309.8116 -129.2032 -104.4416 311344.4096 0.3236 0.6200 LDB: ============= START OF LOAD BALANCING ============== 68121.6 LDB: ============== END OF LOAD BALANCING =============== 68121.6 LDB: =============== DONE WITH MIGRATION ================ 68121.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68122 LDB: Largest compute 280 load 0.040303 is 13.4% of average load 0.299774 LDB: Average compute 0.011360 is 3.8% of average load 0.299774 LDB: TIME 68122 LOAD: AVG 0.299774 MAX 0.320564 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68122 LOAD: AVG 0.299774 MAX 0.320564 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68122 LOAD: AVG 0.299774 MAX 0.317591 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68122 LDB: =============== DONE WITH MIGRATION ================ 68122 Info: useSync: 1 useProxySync: 0 PRESSURE: 48778500 418.774 83.9744 -126.351 83.9744 -492.554 -197.3 -126.351 -197.3 121.169 GPRESSURE: 48778500 289.183 329.762 -78.5711 41.0557 -292.781 -77.6405 9.45648 -214.172 140.702 PRESSAVG: 48778500 13.3974 31.6279 16.1461 31.6279 53.2421 -21.4665 16.1461 -21.4665 19.7641 GPRESSAVG: 48778500 14.6712 31.5058 16.4624 32.4063 51.8052 -20.9229 13.5063 -19.856 20.4351 TIMING: 48778500 CPU: 68123.2, 0.00884341/step Wall: 68123.2, 0.00884341/step, 3.00062 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48778500 1842.1308 10238.0328 6876.8555 80.3735 -67813.6957 -543.8055 0.0000 0.0000 21940.1933 -27379.9152 310.0480 -49320.1085 -27211.8609 309.8770 15.7964 45.7014 310905.9159 28.8012 28.9705 PRESSURE: 48779000 -417.699 9.59731 -39.076 9.59731 -537.327 -489.17 -39.076 -489.17 -458.219 GPRESSURE: 48779000 -535.085 149.664 -89.2214 -51.794 -493.847 -333.605 144.603 -401.647 -349.972 PRESSAVG: 48779000 32.7422 24.3682 110.701 24.3682 -33.8405 29.3538 110.701 29.3538 -7.79611 GPRESSAVG: 48779000 36.1108 23.4916 110.21 24.6314 -33.7638 28.0575 110.811 29.0148 -5.46915 TIMING: 48779000 CPU: 68127.6, 0.00883408/step Wall: 68127.6, 0.00883408/step, 2.99622 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48779000 1878.0834 10414.6674 6868.3734 74.5010 -67501.6020 -807.5207 0.0000 0.0000 21979.6203 -27093.8771 310.6051 -49073.4975 -26925.7306 309.6669 -471.0814 -459.6346 312259.3356 -2.9648 -1.0407 PRESSURE: 48779500 -307.761 37.3684 34.6167 37.3684 127.649 -25.4507 34.6167 -25.4507 -51.6114 GPRESSURE: 48779500 -198.864 97.197 46.357 -42.8774 161.565 -49.6224 -66.3948 -29.548 -45.5001 PRESSAVG: 48779500 2.21215 -42.8703 7.9341 -42.8703 -46.5377 -1.47532 7.9341 -1.47532 -12.9192 GPRESSAVG: 48779500 3.65952 -43.5371 8.40935 -44.4943 -46.5411 -4.14058 8.87872 -3.13653 -14.0535 TIMING: 48779500 CPU: 68132, 0.00879932/step Wall: 68132, 0.00879932/step, 2.98321 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48779500 1901.6274 10416.5848 6873.2816 91.6565 -67976.6461 -543.8651 0.0000 0.0000 21972.2026 -27265.1584 310.5003 -49237.3610 -27100.2373 311.2921 -77.2413 -27.5995 310984.3334 -19.0816 -18.9784 LDB: ============= START OF LOAD BALANCING ============== 68135.7 LDB: ============== END OF LOAD BALANCING =============== 68135.7 LDB: =============== DONE WITH MIGRATION ================ 68135.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68136.1 LDB: Largest compute 280 load 0.042391 is 14.1% of average load 0.299832 LDB: Average compute 0.011353 is 3.8% of average load 0.299832 LDB: TIME 68136.1 LOAD: AVG 0.299832 MAX 0.318724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68136.1 LOAD: AVG 0.299832 MAX 0.318724 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68136.1 LOAD: AVG 0.299832 MAX 0.317413 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68136.1 LDB: =============== DONE WITH MIGRATION ================ 68136.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48780000 WRITING COORDINATES TO RESTART FILE AT STEP 48780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48780000 -282.056 510.179 -40.7203 510.179 -524.096 213.498 -40.7203 213.498 459.139 GPRESSURE: 48780000 -328.854 362.7 113.504 269.912 -482.131 173.135 -222.957 107.073 497.919 PRESSAVG: 48780000 50.2318 -5.72996 20.0841 -5.72996 -19.8344 -55.0657 20.0841 -55.0657 27.6035 GPRESSAVG: 48780000 51.4095 -6.46154 19.6503 -5.55972 -19.0249 -56.3392 18.6852 -53.9092 25.5274 TIMING: 48780000 CPU: 68136.4, 0.00885928/step Wall: 68136.4, 0.00885928/step, 3.00231 hours remaining, 3769.390625 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: 48780000 1900.3203 10346.6265 6904.8666 91.4228 -67929.6775 -609.9349 0.0000 0.0000 21900.1124 -27396.2638 309.4815 -49296.3762 -27221.9045 311.2056 -115.6711 -104.3554 311056.7826 19.3336 19.3040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48780000 PRESSURE: 48780500 32.099 -420.081 -155.444 -420.081 -328.873 -180.139 -155.444 -180.139 -98.3926 GPRESSURE: 48780500 52.8114 -372.38 -25.5583 -399.971 -267.819 25.5113 83.0204 -159.064 -67.9883 PRESSAVG: 48780500 -13.0116 18.7758 -27.5003 18.7758 58.581 -39.7282 -27.5003 -39.7282 21.3848 GPRESSAVG: 48780500 -11.5762 17.5382 -28.2372 20.1645 59.417 -39.4363 -26.5297 -38.9405 21.8265 TIMING: 48780500 CPU: 68140.9, 0.00892589/step Wall: 68140.9, 0.00892589/step, 3.02364 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48780500 1891.6779 10239.5234 6871.3818 83.2853 -67937.5488 -641.6444 0.0000 0.0000 21675.4135 -27817.9114 306.3062 -49493.3248 -27648.4232 309.0131 -131.7223 -94.3320 310292.8367 22.3181 23.2224 PRESSURE: 48781000 -143.591 140.373 -604.267 140.373 -317.871 -15.8626 -604.267 -15.8626 -544.34 GPRESSURE: 48781000 14.7886 180.406 -630.284 11.47 -364.282 128.708 -627.336 -124.059 -570.66 PRESSAVG: 48781000 -1.90357 32.3384 -8.28492 32.3384 65.7999 -45.5207 -8.28492 -45.5207 -27.1487 GPRESSAVG: 48781000 0.098094 32.6704 -7.60246 32.7797 65.6653 -45.8197 -10.7759 -46.7352 -27.0342 TIMING: 48781000 CPU: 68145.3, 0.00888976/step Wall: 68145.3, 0.00888976/step, 3.01017 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48781000 1850.9977 10238.5842 6890.5305 77.1123 -68149.0950 -526.9977 0.0000 0.0000 21904.1232 -27714.7448 309.5382 -49618.8680 -27543.5533 307.8952 -335.2673 -306.7178 309036.2514 12.2492 12.9097 LDB: ============= START OF LOAD BALANCING ============== 68149.9 LDB: ============== END OF LOAD BALANCING =============== 68149.9 LDB: =============== DONE WITH MIGRATION ================ 68149.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68150.3 LDB: Largest compute 280 load 0.044900 is 15.0% of average load 0.299903 LDB: Average compute 0.011341 is 3.8% of average load 0.299903 LDB: TIME 68150.3 LOAD: AVG 0.299903 MAX 0.323475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68150.3 LOAD: AVG 0.299903 MAX 0.323475 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68150.3 LOAD: AVG 0.299903 MAX 0.317267 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68150.3 LDB: =============== DONE WITH MIGRATION ================ 68150.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48781500 -147.527 -120.693 -242.061 -120.693 101.628 -87.0322 -242.061 -87.0322 -75.6358 GPRESSURE: 48781500 31.4803 -95.6823 13.7286 -71.1295 115.036 4.54549 -223.569 -155.465 -115.717 PRESSAVG: 48781500 -13.5495 -14.4985 -36.2434 -14.4985 11.4968 -3.72688 -36.2434 -3.72688 -0.855058 GPRESSAVG: 48781500 -13.2509 -14.9827 -36.9014 -14.659 12.5961 -2.90051 -36.158 -4.04655 0.26274 TIMING: 48781500 CPU: 68149.8, 0.00885112/step Wall: 68149.8, 0.00885112/step, 2.99586 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48781500 1889.0574 10306.7574 6911.2994 80.4969 -68011.6411 -511.9942 0.0000 0.0000 22023.4218 -27312.6025 311.2241 -49336.0242 -27136.3509 308.9206 -40.5117 10.2666 310762.4603 -0.9692 -0.1307 PRESSURE: 48782000 152.948 381.413 -276.018 381.413 -141.095 50.0106 -276.018 50.0106 307.247 GPRESSURE: 48782000 70.0603 372.3 -184.748 217.596 -187.435 6.51859 -303.962 -92.1905 483.559 PRESSAVG: 48782000 9.16572 -42.9814 29.3641 -42.9814 15.9709 -13.4991 29.3641 -13.4991 3.70985 GPRESSAVG: 48782000 11.3671 -41.4833 28.2358 -41.8772 15.2295 -13.9736 30.65 -15.0102 3.64257 TIMING: 48782000 CPU: 68154.2, 0.00884559/step Wall: 68154.2, 0.00884559/step, 2.99276 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48782000 1822.5963 10266.6192 6901.9921 72.8710 -67639.0162 -627.6060 0.0000 0.0000 22037.5591 -27164.9845 311.4239 -49202.5436 -26988.5865 310.9442 106.3667 122.0615 311375.9447 9.6155 10.0797 PRESSURE: 48782500 -968.696 -107.643 -481.708 -107.643 63.7534 103.219 -481.708 103.219 -601.72 GPRESSURE: 48782500 -911.132 -119.663 -372.84 32.79 -13.577 19.3445 -341.296 104.651 -497.829 PRESSAVG: 48782500 20.3943 -33.6172 -68.5049 -33.6172 -38.0648 -12.5085 -68.5049 -12.5085 -2.77914 GPRESSAVG: 48782500 21.3479 -31.5839 -69.1532 -33.752 -38.6485 -12.0707 -70.302 -13.2814 -3.72872 TIMING: 48782500 CPU: 68158.6, 0.00884226/step Wall: 68158.6, 0.00884226/step, 2.9904 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48782500 1861.9997 10391.9045 6867.7942 85.8723 -67821.5039 -650.1208 0.0000 0.0000 21853.6709 -27410.3831 308.8253 -49264.0540 -27251.0086 309.6758 -502.2206 -474.1790 311767.1346 -6.8165 -7.0098 LDB: ============= START OF LOAD BALANCING ============== 68164.1 LDB: ============== END OF LOAD BALANCING =============== 68164.1 LDB: =============== DONE WITH MIGRATION ================ 68164.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68164.4 LDB: Largest compute 280 load 0.042104 is 14.0% of average load 0.299702 LDB: Average compute 0.011343 is 3.8% of average load 0.299702 LDB: TIME 68164.4 LOAD: AVG 0.299702 MAX 0.332751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68164.4 LOAD: AVG 0.299702 MAX 0.332751 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68164.4 LOAD: AVG 0.299702 MAX 0.317162 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68164.4 LDB: =============== DONE WITH MIGRATION ================ 68164.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48783000 -428.532 222.236 -524.671 222.236 -235.989 -294.915 -524.671 -294.915 -240.33 GPRESSURE: 48783000 -579.294 338.826 -336.571 105.616 -160.486 -207.547 -359.099 -225.49 -184.332 PRESSAVG: 48783000 -66.6403 -3.32847 -50.7125 -3.32847 89.7439 -31.8668 -50.7125 -31.8668 -4.1084 GPRESSAVG: 48783000 -66.7246 -4.20971 -48.1829 -0.193198 89.7636 -32.0064 -50.514 -32.5965 -3.95701 TIMING: 48783000 CPU: 68163, 0.00883349/step Wall: 68163, 0.00883349/step, 2.98621 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48783000 1854.1722 10321.2008 6910.5733 79.1807 -67964.9308 -644.7203 0.0000 0.0000 21902.1233 -27542.4009 309.5100 -49444.5242 -27369.7731 309.6774 -301.6171 -308.0373 310689.5875 6.3317 6.3607 PRESSURE: 48783500 -94.9205 -112.441 -57.4794 -112.441 6.76223 268.224 -57.4794 268.224 -477.723 GPRESSURE: 48783500 -58.3968 66.8921 -45.7296 -8.53519 -152.316 150.263 -33.562 241.149 -307.951 PRESSAVG: 48783500 -52.788 4.67529 -9.78086 4.67529 58.1901 -38.1955 -9.78086 -38.1955 -9.58141 GPRESSAVG: 48783500 -53.9751 5.53243 -13.0921 2.25247 56.6439 -37.8783 -12.341 -37.6167 -8.87993 TIMING: 48783500 CPU: 68167.5, 0.00885991/step Wall: 68167.5, 0.00885991/step, 2.99391 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48783500 1848.6344 10424.2200 6850.5000 89.5205 -68082.6926 -488.0844 0.0000 0.0000 21860.3289 -27497.5732 308.9193 -49357.9021 -27338.2980 309.2259 -188.6269 -172.8879 311139.8718 -1.3931 -2.0704 PRESSURE: 48784000 51.2697 141.455 308.13 141.455 -174.432 -292.045 308.13 -292.045 -31.5131 GPRESSURE: 48784000 30.5965 88.3465 197.495 99.1758 -204.171 -401.204 217.742 -140.908 24.1342 PRESSAVG: 48784000 -18.3059 30.227 -15.0349 30.227 71.8372 -44.0109 -15.0349 -44.0109 -32.9029 GPRESSAVG: 48784000 -17.2882 28.442 -16.7549 31.5466 71.7427 -43.5608 -15.9866 -44.3109 -33.9586 TIMING: 48784000 CPU: 68171.9, 0.00884235/step Wall: 68171.9, 0.00884234/step, 2.98675 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48784000 1905.6664 10347.4104 6940.1513 88.9390 -68080.2554 -480.0648 0.0000 0.0000 21845.3003 -27432.8528 308.7070 -49278.1531 -27262.2504 309.3372 -51.5585 -49.8136 310910.0186 6.8762 6.8320 PRESSURE: 48784500 -139.42 16.5947 -123.052 16.5947 -818.644 123.386 -123.052 123.386 46.8484 GPRESSURE: 48784500 -74.6452 56.3557 -158.549 92.6658 -710.17 216.269 -48.5206 148.883 -50.0204 PRESSAVG: 48784500 -16.6952 0.599842 -10.8376 0.599842 35.2147 -100.253 -10.8376 -100.253 2.59464 GPRESSAVG: 48784500 -14.9869 0.565667 -9.52755 -0.154431 34.5425 -101.029 -10.6574 -100.462 2.96771 TIMING: 48784500 CPU: 68176.4, 0.00896444/step Wall: 68176.4, 0.00896444/step, 3.02674 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48784500 1845.2406 10155.9318 6848.8207 82.9862 -67601.5989 -831.7574 0.0000 0.0000 21805.7493 -27694.6277 308.1481 -49500.3770 -27517.4746 308.5810 -303.7386 -278.2784 311004.3740 7.0381 7.5078 LDB: ============= START OF LOAD BALANCING ============== 68178.3 LDB: ============== END OF LOAD BALANCING =============== 68178.3 LDB: =============== DONE WITH MIGRATION ================ 68178.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68178.7 LDB: Largest compute 280 load 0.042708 is 14.3% of average load 0.299461 LDB: Average compute 0.011355 is 3.8% of average load 0.299461 LDB: TIME 68178.7 LOAD: AVG 0.299461 MAX 0.328664 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68178.7 LOAD: AVG 0.299461 MAX 0.328664 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68178.7 LOAD: AVG 0.299461 MAX 0.317384 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68178.7 LDB: =============== DONE WITH MIGRATION ================ 68178.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48785000 181.222 -131.756 -45.3345 -131.756 -14.4709 377.299 -45.3345 377.299 -231.383 GPRESSURE: 48785000 61.5664 -70.865 -133.727 6.00354 73.4931 322.316 322.679 127.894 -123.374 PRESSAVG: 48785000 -29.1218 34.8096 5.65729 34.8096 20.3798 -19.7553 5.65729 -19.7553 -11.146 GPRESSAVG: 48785000 -29.2298 36.9218 6.47162 34.943 20.8799 -20.7111 6.11098 -18.6052 -11.4663 TIMING: 48785000 CPU: 68180.9, 0.00896685/step Wall: 68180.9, 0.00896684/step, 3.02631 hours remaining, 3769.390625 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: 48785000 1859.0097 10204.1782 6883.1231 96.3747 -67804.3418 -554.4017 0.0000 0.0000 21927.0459 -27389.0119 309.8622 -49316.0578 -27214.8504 309.5577 -21.5440 3.8952 312359.9625 -6.6293 -6.6054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48785000 WRITING COORDINATES TO DCD FILE AT STEP 48785000 WRITING COORDINATES TO RESTART FILE AT STEP 48785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48785500 147.558 -438.375 59.5559 -438.375 50.6389 343.638 59.5559 343.638 426.371 GPRESSURE: 48785500 302.89 -335.42 26.1196 -186.176 30.3926 305.794 24.7127 330.785 307.451 PRESSAVG: 48785500 -25.4798 83.6945 -15.7809 83.6945 68.9367 23.2823 -15.7809 23.2823 18.695 GPRESSAVG: 48785500 -25.7076 82.007 -16.3195 82.4463 67.065 22.44 -14.5313 24.5681 15.8748 TIMING: 48785500 CPU: 68185.3, 0.00884932/step Wall: 68185.3, 0.00884932/step, 2.98542 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48785500 1889.3534 10418.3894 6886.1091 86.3500 -67931.1054 -626.1662 0.0000 0.0000 22154.5006 -27122.5691 313.0764 -49277.0697 -26949.7213 310.7929 208.1892 213.5780 310670.5576 20.7173 19.0774 PRESSURE: 48786000 -396.63 -154.934 152.235 -154.934 98.3276 291.033 152.235 291.033 495.011 GPRESSURE: 48786000 -315.026 -20.3241 73.9492 -214.222 93.0503 206.447 225.635 123.079 495.275 PRESSAVG: 48786000 62.4264 -20.3102 9.24429 -20.3102 19.9042 11.0321 9.24429 11.0321 -0.299958 GPRESSAVG: 48786000 63.0562 -21.1827 7.45522 -20.8067 17.9631 12.2764 9.54384 10.1904 -0.252822 TIMING: 48786000 CPU: 68189.7, 0.00884285/step Wall: 68189.7, 0.00884285/step, 2.982 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48786000 1862.2106 10356.7655 6932.8361 77.0850 -67686.8346 -651.4895 0.0000 0.0000 22088.4535 -27020.9735 312.1431 -49109.4270 -26850.2020 311.6945 65.5696 91.0999 310704.1255 27.3435 26.9222 LDB: ============= START OF LOAD BALANCING ============== 68192.5 LDB: ============== END OF LOAD BALANCING =============== 68192.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68192.5 LDB: ============= START OF LOAD BALANCING ============== 68192.9 LDB: Largest compute 122 load 0.040964 is 13.7% of average load 0.299988 LDB: Average compute 0.011387 is 3.8% of average load 0.299988 LDB: TIME 68192.9 LOAD: AVG 0.299988 MAX 0.326896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68192.9 LOAD: AVG 0.299988 MAX 0.326896 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68192.9 LOAD: AVG 0.299988 MAX 0.317857 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68192.9 LDB: =============== DONE WITH MIGRATION ================ 68192.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48786500 -20.4978 -128.231 -5.53083 -128.231 -630.792 -198.193 -5.53083 -198.193 -189.712 GPRESSURE: 48786500 -64.4134 -197.345 151.562 -206.945 -516.867 -189.571 -57.0567 -251.104 -208.722 PRESSAVG: 48786500 67.7233 11.9936 30.4218 11.9936 -13.1467 15.4789 30.4218 15.4789 4.59855 GPRESSAVG: 48786500 66.0186 13.0872 29.6622 13.2413 -14.51 16.7007 28.742 14.8328 4.52413 TIMING: 48786500 CPU: 68194.1, 0.00887873/step Wall: 68194.1, 0.00887873/step, 2.99287 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48786500 1876.8822 10322.6286 6832.7043 86.7522 -67787.3665 -633.6242 0.0000 0.0000 21990.4394 -27311.5840 310.7580 -49302.0234 -27134.9707 310.7706 -280.3338 -263.3343 310714.9385 19.7251 18.6776 PRESSURE: 48787000 -121.3 -209.029 -178.63 -209.029 -386.418 394.585 -178.63 394.585 -70.0329 GPRESSURE: 48787000 -42.3564 -185.63 -73.8261 -161.584 -493.956 470.354 -176.528 300.919 -0.586017 PRESSAVG: 48787000 55.9434 25.9711 -22.6291 25.9711 -27.1152 62.6663 -22.6291 62.6663 11.6144 GPRESSAVG: 48787000 55.3371 25.1686 -22.7376 27.7112 -28.6186 63.7618 -20.6783 65.0883 13.2749 TIMING: 48787000 CPU: 68198.6, 0.00884376/step Wall: 68198.6, 0.00884376/step, 2.97985 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48787000 1853.4245 10275.6892 6913.3300 76.2178 -67639.3468 -808.4124 0.0000 0.0000 21794.1672 -27534.9305 307.9844 -49329.0977 -27358.6885 309.4868 -192.5836 -178.9661 312097.5197 13.4809 13.3311 PRESSURE: 48787500 -227.784 126.185 -233.794 126.185 462.915 -461.086 -233.794 -461.086 489.515 GPRESSURE: 48787500 -32.3657 440.34 -347.227 92.0703 534.785 -424.727 -198.293 -361.805 254.455 PRESSAVG: 48787500 -6.78125 12.6846 -11.2576 12.6846 19.8091 34.6339 -11.2576 34.6339 -6.60733 GPRESSAVG: 48787500 -4.82981 14.425 -12.0755 15.0692 18.8659 34.5539 -10.6507 34.6925 -7.10964 TIMING: 48787500 CPU: 68203, 0.00879642/step Wall: 68203, 0.00879642/step, 2.96268 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48787500 1861.3039 10320.5054 6929.2143 73.4032 -68103.0772 -486.8945 0.0000 0.0000 21664.7173 -27740.8278 306.1551 -49405.5451 -27566.7263 308.5023 241.5487 252.2916 310916.8917 2.1402 2.3088 LDB: ============= START OF LOAD BALANCING ============== 68206.7 LDB: ============== END OF LOAD BALANCING =============== 68206.7 LDB: =============== DONE WITH MIGRATION ================ 68206.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68207 LDB: Largest compute 280 load 0.044107 is 14.7% of average load 0.299613 LDB: Average compute 0.011349 is 3.8% of average load 0.299613 LDB: TIME 68207 LOAD: AVG 0.299613 MAX 0.322831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68207 LOAD: AVG 0.299613 MAX 0.322831 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68207 LOAD: AVG 0.299613 MAX 0.317565 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68207 LDB: =============== DONE WITH MIGRATION ================ 68207 Info: useSync: 1 useProxySync: 0 PRESSURE: 48788000 -586.389 -55.256 -321.068 -55.256 16.5883 588.789 -321.068 588.789 -40.847 GPRESSURE: 48788000 -426.543 -132.136 -351.789 -120.626 -133.788 459.04 -296.044 462.913 -19.8137 PRESSAVG: 48788000 -15.0411 -66.518 32.2186 -66.518 -38.5657 -50.4536 32.2186 -50.4536 32.1549 GPRESSAVG: 48788000 -15.0365 -67.8152 31.0358 -67.9801 -37.7773 -49.3669 31.359 -49.5328 30.4173 TIMING: 48788000 CPU: 68207.4, 0.00881008/step Wall: 68207.4, 0.00881008/step, 2.96606 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48788000 1877.6691 10371.0693 6905.7569 76.6492 -67906.0142 -561.7875 0.0000 0.0000 21989.2517 -27247.4056 310.7412 -49236.6573 -27068.3078 309.6835 -203.5492 -193.3814 311983.0144 -7.1506 -7.4655 PRESSURE: 48788500 -317.463 -111.813 99.3596 -111.813 -236.137 -330.999 99.3596 -330.999 -228.741 GPRESSURE: 48788500 -292.3 -119.255 -158.74 -311.153 -172.57 -376.484 301.212 -68.3107 -278.402 PRESSAVG: 48788500 -5.16691 -94.7744 -87.5815 -94.7744 -21.9354 -60.6585 -87.5815 -60.6585 14.7011 GPRESSAVG: 48788500 -5.80382 -94.9674 -87.0201 -94.5769 -22.2245 -60.7115 -86.1984 -60.6395 15.2727 TIMING: 48788500 CPU: 68211.8, 0.00881876/step Wall: 68211.8, 0.00881876/step, 2.96776 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48788500 1861.9016 10355.7904 6887.3704 88.4857 -67716.2836 -710.4183 0.0000 0.0000 21810.5012 -27422.6524 308.2152 -49233.1536 -27247.6896 309.9659 -260.7801 -247.7571 311189.6359 -4.1337 -4.2519 PRESSURE: 48789000 317.686 -230.773 -36.634 -230.773 -54.404 -298.884 -36.634 -298.884 -112.381 GPRESSURE: 48789000 397.18 -49.804 -23.5317 -157.544 -63.3223 -116.012 -100.833 -100.795 -74.4439 PRESSAVG: 48789000 -4.70684 24.6691 -61.0358 24.6691 12.2043 13.6024 -61.0358 13.6024 4.13039 GPRESSAVG: 48789000 -4.46591 25.1598 -60.864 23.3184 13.4776 14.1378 -60.3524 13.1443 4.92031 TIMING: 48789000 CPU: 68216.2, 0.00882667/step Wall: 68216.2, 0.00882668/step, 2.9692 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48789000 1846.9280 10224.5468 6903.6971 84.9283 -67878.0904 -700.5499 0.0000 0.0000 21888.4460 -27630.0941 309.3167 -49518.5400 -27458.2731 308.9865 50.3004 86.4712 310849.7737 3.8760 4.6440 LDB: ============= START OF LOAD BALANCING ============== 68220.8 LDB: ============== END OF LOAD BALANCING =============== 68220.8 LDB: =============== DONE WITH MIGRATION ================ 68220.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68221.2 LDB: Largest compute 280 load 0.046423 is 15.5% of average load 0.299903 LDB: Average compute 0.011393 is 3.8% of average load 0.299903 LDB: TIME 68221.2 LOAD: AVG 0.299903 MAX 0.325133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.39 MB LDB: TIME 68221.2 LOAD: AVG 0.299903 MAX 0.325133 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: TIME 68221.2 LOAD: AVG 0.299903 MAX 0.317732 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.39 MB LDB: ============== END OF LOAD BALANCING =============== 68221.2 LDB: =============== DONE WITH MIGRATION ================ 68221.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48789500 -54.7095 -170.395 -294.026 -170.395 40.2831 -71.5049 -294.026 -71.5049 -248.779 GPRESSURE: 48789500 161.615 -125.161 -153.124 -62.0071 -62.5866 -137.319 -192.468 48.5907 -273.225 PRESSAVG: 48789500 0.877313 19.4021 17.5085 19.4021 53.794 -58.9386 17.5085 -58.9386 -13.7096 GPRESSAVG: 48789500 1.59836 22.3119 18.9148 19.6223 52.7414 -58.9583 16.4342 -57.7012 -13.2634 TIMING: 48789500 CPU: 68220.6, 0.00892484/step Wall: 68220.6, 0.00892483/step, 3.00098 hours remaining, 3769.390625 MB of memory in use. ENERGY: 48789500 1845.9695 10241.9069 6840.3687 75.0249 -68037.4918 -514.6952 0.0000 0.0000 21925.1638 -27623.7531 309.8356 -49548.9169 -27444.4926 308.0839 -87.7353 -58.0655 310587.0238 13.6539 13.6921 WRITING COORDINATES TO DCD FILE AT STEP 48790000 WRITING COORDINATES TO RESTART FILE AT STEP 48790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48790000 174.678 -39.8305 422.901 -39.8305 130.336 -173.037 422.901 -173.037 -654.062 GPRESSURE: 48790000 162.648 77.8899 525.272 74.5157 60.3712 -85.6576 352.847 -125.021 -548.85 PRESSAVG: 48790000 -29.4717 20.8282 -37.3462 20.8282 2.95548 -43.1095 -37.3462 -43.1095 -12.9607 GPRESSAVG: 48790000 -29.3458 21.1322 -38.2666 17.9305 2.14816 -43.6694 -39.6867 -41.8776 -14.2775 TIMING: 48790000 CPU: 68225.1, 0.00888454/step Wall: 68225.1, 0.00888455/step, 2.98619 hours remaining, 3769.523438 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: 48790000 1865.6910 10382.4724 6887.7033 72.0471 -67968.4341 -644.9493 0.0000 0.0000 22046.2595 -27359.2101 311.5468 -49405.4696 -27189.9192 308.9798 -116.3495 -108.6101 310934.4960 -13.1590 -13.8250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48790000 PRESSURE: 48790500 189.87 -44.1331 144.825 -44.1331 -268.161 54.8963 144.825 54.8963 -41.2537 GPRESSURE: 48790500 76.6061 -204.462 230.915 -12.1984 -122.568 47.1493 195.045 -24.2816 47.4211 PRESSAVG: 48790500 54.7072 14.5833 -18.0479 14.5833 -7.82838 -25.9132 -18.0479 -25.9132 -3.26385 GPRESSAVG: 48790500 53.0878 14.6809 -17.2156 14.7951 -7.80942 -26.0268 -18.6153 -28.1985 -3.29885 TIMING: 48790500 CPU: 68229.5, 0.00885973/step Wall: 68229.5, 0.00885973/step, 2.97662 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48790500 1875.0639 10226.5170 6858.3883 64.7327 -67808.7174 -488.8041 0.0000 0.0000 21871.5032 -27401.3164 309.0773 -49272.8196 -27228.1456 309.4272 -39.8482 0.4863 311221.7214 14.5383 13.9932 LDB: ============= START OF LOAD BALANCING ============== 68235 LDB: ============== END OF LOAD BALANCING =============== 68235 LDB: =============== DONE WITH MIGRATION ================ 68235 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68235.4 LDB: Largest compute 2534 load 0.042938 is 14.4% of average load 0.298925 LDB: Average compute 0.011329 is 3.8% of average load 0.298925 LDB: TIME 68235.4 LOAD: AVG 0.298925 MAX 0.322783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68235.4 LOAD: AVG 0.298925 MAX 0.322783 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68235.4 LOAD: AVG 0.298925 MAX 0.316584 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68235.4 LDB: =============== DONE WITH MIGRATION ================ 68235.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48791000 -341.32 62.1486 -49.5661 62.1486 -259.698 -457.998 -49.5661 -457.998 -167.172 GPRESSURE: 48791000 -403.221 93.3677 -144.365 78.4813 -217.367 -320.505 -17.3962 -326.927 -125.321 PRESSAVG: 48791000 -55.6298 -13.5624 -11.4511 -13.5624 13.5256 42.9111 -11.4511 42.9111 -10.146 GPRESSAVG: 48791000 -55.528 -12.9871 -11.456 -14.4292 14.1265 45.1689 -10.4695 42.3054 -12.4578 TIMING: 48791000 CPU: 68234, 0.0088889/step Wall: 68234, 0.0088889/step, 2.98519 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48791000 1854.4333 10284.1227 6899.5123 81.7734 -67709.4460 -646.2993 0.0000 0.0000 21888.2833 -27347.6203 309.3144 -49235.9036 -27170.9662 308.9714 -256.0635 -248.6364 311836.2291 -17.4167 -17.9531 PRESSURE: 48791500 646.062 94.5831 42.3799 94.5831 732.005 -484.098 42.3799 -484.098 427.147 GPRESSURE: 48791500 702.263 -40.3978 2.77556 77.5404 702.069 -364.799 -9.84241 -264.859 510.306 PRESSAVG: 48791500 -0.948814 -14.1731 48.2237 -14.1731 -49.3791 -55.491 48.2237 -55.491 15.9011 GPRESSAVG: 48791500 -4.19956 -14.7161 46.6049 -15.763 -48.2137 -55.6286 48.8958 -54.0914 18.0447 TIMING: 48791500 CPU: 68238.4, 0.00892519/step Wall: 68238.4, 0.00892519/step, 2.99614 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48791500 1844.0736 10297.2132 6826.8003 92.5395 -67941.7617 -450.2162 0.0000 0.0000 22140.9570 -27190.3943 312.8850 -49331.3514 -27024.7994 310.0699 601.7378 638.2129 310033.0609 -11.4756 -11.4562 PRESSURE: 48792000 -526.173 -245.034 309.742 -245.034 981.579 -66.6396 309.742 -66.6396 348.744 GPRESSURE: 48792000 -263.641 -273.363 311.792 -185.135 759.655 68.7673 386.229 -41.6762 422.636 PRESSAVG: 48792000 -22.7878 -31.491 27.7526 -31.491 -7.69942 28.5925 27.7526 28.5925 3.6535 GPRESSAVG: 48792000 -20.7211 -31.6308 27.3805 -29.6762 -8.64718 25.054 25.5014 26.4532 4.17119 TIMING: 48792000 CPU: 68242.9, 0.00894373/step Wall: 68242.9, 0.00894373/step, 3.00112 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48792000 1807.3740 10433.1116 6839.2842 96.4117 -67643.4185 -515.6149 0.0000 0.0000 22099.1925 -26883.6594 312.2948 -48982.8519 -26705.4420 312.4787 268.0500 306.2170 311014.5984 -8.9446 -8.3990 PRESSURE: 48792500 21.383 71.0581 39.8402 71.0581 -436.171 211.848 39.8402 211.848 86.1466 GPRESSURE: 48792500 62.3646 130.002 134.672 78.7006 -438.372 158.698 38.9953 286.684 99.7068 PRESSAVG: 48792500 -30.9533 39.6156 -51.7398 39.6156 78.7756 3.03468 -51.7398 3.03468 -8.90103 GPRESSAVG: 48792500 -32.2996 39.4556 -51.9699 41.4008 77.9432 1.3902 -49.5462 2.91061 -9.00398 TIMING: 48792500 CPU: 68247.3, 0.00885328/step Wall: 68247.3, 0.00885328/step, 2.96954 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48792500 1898.7928 10398.7393 6848.9258 82.5884 -67566.5175 -778.7710 0.0000 0.0000 22053.1845 -27063.0577 311.6447 -49116.2422 -26894.2413 313.1378 -109.5472 -92.1003 310365.8991 12.9738 12.2132 LDB: ============= START OF LOAD BALANCING ============== 68249.3 LDB: ============== END OF LOAD BALANCING =============== 68249.3 LDB: =============== DONE WITH MIGRATION ================ 68249.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68249.6 LDB: Largest compute 280 load 0.039837 is 13.3% of average load 0.300613 LDB: Average compute 0.011351 is 3.8% of average load 0.300613 LDB: TIME 68249.6 LOAD: AVG 0.300613 MAX 0.321695 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68249.6 LOAD: AVG 0.300613 MAX 0.321695 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68249.6 LOAD: AVG 0.300613 MAX 0.31794 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68249.6 LDB: =============== DONE WITH MIGRATION ================ 68249.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48793000 262.118 461.012 -457.169 461.012 -293.746 225.923 -457.169 225.923 198.911 GPRESSURE: 48793000 365.37 326.24 -79.6375 463.929 -295.676 291.616 -538.658 185.169 144.839 PRESSAVG: 48793000 20.9418 37.6688 4.78214 37.6688 -45.056 -2.18449 4.78214 -2.18449 -11.3887 GPRESSAVG: 48793000 22.1183 37.3864 5.02985 38.1317 -44.8039 -2.66574 5.63385 -3.77393 -11.8753 TIMING: 48793000 CPU: 68251.8, 0.00887884/step Wall: 68251.8, 0.00887883/step, 2.97688 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48793000 1832.3592 10247.4020 6849.9900 81.3569 -67499.4870 -665.0795 0.0000 0.0000 21828.6539 -27324.8043 308.4717 -49153.4582 -27155.9004 310.8778 55.7609 71.5114 311571.2246 -11.8343 -11.5203 PRESSURE: 48793500 -108.747 -204.133 87.3266 -204.133 -555.74 462.501 87.3266 462.501 -330.525 GPRESSURE: 48793500 -178.526 -204.168 58.662 -384.732 -511.154 556.852 76.5279 229.209 -260.566 PRESSAVG: 48793500 -51.7112 -3.09544 -18.2363 -3.09544 -4.72108 33.8023 -18.2363 33.8023 -38.896 GPRESSAVG: 48793500 -53.7016 -2.71205 -18.635 -3.1498 -5.46458 34.0112 -18.7657 36.1901 -37.7894 TIMING: 48793500 CPU: 68256.2, 0.00891744/step Wall: 68256.2, 0.00891744/step, 2.98858 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48793500 1921.8899 10321.0966 6910.0088 83.3837 -67556.2843 -716.8407 0.0000 0.0000 22096.9340 -26939.8121 312.2629 -49036.7461 -26763.4385 310.9706 -331.6710 -316.7488 311347.7677 -31.7761 -32.3185 PRESSURE: 48794000 -473.321 251.783 335.017 251.783 -260.667 -203.168 335.017 -203.168 -168.563 GPRESSURE: 48794000 -388.089 82.0756 355.779 245.498 -145.314 -303.534 121.893 -294.529 -222.253 PRESSAVG: 48794000 -65.3704 -22.0627 -10.7963 -22.0627 22.9333 -15.7198 -10.7963 -15.7198 15.8976 GPRESSAVG: 48794000 -64.5552 -23.9964 -11.2817 -20.4716 21.8695 -16.8733 -13.13 -14.8777 15.1592 TIMING: 48794000 CPU: 68260.7, 0.00892726/step Wall: 68260.7, 0.00892726/step, 2.99063 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48794000 1871.5702 10312.6519 6910.4559 78.5324 -67627.8036 -829.3613 0.0000 0.0000 22127.8085 -27156.1460 312.6992 -49283.9545 -26966.9547 312.0235 -300.8503 -251.8854 310577.0538 -8.8465 -9.1755 LDB: ============= START OF LOAD BALANCING ============== 68263.5 LDB: ============== END OF LOAD BALANCING =============== 68263.5 LDB: =============== DONE WITH MIGRATION ================ 68263.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68263.9 LDB: Largest compute 280 load 0.044943 is 15.0% of average load 0.300132 LDB: Average compute 0.011355 is 3.8% of average load 0.300132 LDB: TIME 68263.9 LOAD: AVG 0.300132 MAX 0.32435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68263.9 LOAD: AVG 0.300132 MAX 0.32435 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68263.9 LOAD: AVG 0.300132 MAX 0.317126 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68263.9 LDB: =============== DONE WITH MIGRATION ================ 68263.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48794500 307.045 115.153 -18.9115 115.153 -210.497 44.0598 -18.9115 44.0598 220.446 GPRESSURE: 48794500 282.892 245.343 101.625 166.228 62.7712 -173.448 105.496 -171.317 -20.9161 PRESSAVG: 48794500 12.6924 -12.5313 -56.2117 -12.5313 -20.9704 -37.8047 -56.2117 -37.8047 -14.7363 GPRESSAVG: 48794500 12.8432 -10.6518 -56.699 -12.2405 -22.4098 -39.4935 -54.4983 -38.6483 -13.5055 TIMING: 48794500 CPU: 68265.1, 0.00890252/step Wall: 68265.1, 0.00890252/step, 2.98111 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48794500 1850.7018 10354.3490 6924.3467 85.3001 -67952.3515 -523.0858 0.0000 0.0000 22100.1240 -27160.6156 312.3080 -49260.7396 -26980.9822 311.7414 105.6648 108.2490 310509.9927 -7.6714 -7.6907 WRITING COORDINATES TO DCD FILE AT STEP 48795000 WRITING COORDINATES TO RESTART FILE AT STEP 48795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48795000 -252.87 -75.1433 145.704 -75.1433 97.581 262.343 145.704 262.343 -612.576 GPRESSURE: 48795000 -190.705 -3.46182 40.7971 212.073 146.059 277.238 22.8738 90.1261 -646.547 PRESSAVG: 48795000 21.9285 -3.46259 27.9579 -3.46259 -54.1794 -50.676 27.9579 -50.676 2.77973 GPRESSAVG: 48795000 22.3868 -4.5888 26.8482 -4.98036 -54.5445 -49.9593 24.1089 -50.0553 0.276157 TIMING: 48795000 CPU: 68269.6, 0.00894289/step Wall: 68269.6, 0.00894289/step, 2.99338 hours remaining, 3769.523438 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: 48795000 1853.4494 10357.7321 6840.3041 94.9173 -67843.7727 -536.2792 0.0000 0.0000 22058.1419 -27175.5070 311.7147 -49233.6489 -26995.3649 310.4189 -255.9548 -230.3977 312984.2865 -9.8237 -10.6272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48795000 PRESSURE: 48795500 -63.0281 -115.961 60.5862 -115.961 -6.93324 28.0752 60.5862 28.0752 -52.5231 GPRESSURE: 48795500 -157.277 -118.037 166.28 -112.39 30.4326 -123.212 -131.63 304.572 95.377 PRESSAVG: 48795500 -61.3574 -9.12501 18.2945 -9.12501 -14.7168 -41.6576 18.2945 -41.6576 11.1722 GPRESSAVG: 48795500 -61.4994 -8.11256 17.2516 -10.9429 -12.7878 -42.9057 20.041 -43.4265 13.2877 TIMING: 48795500 CPU: 68274.1, 0.00892433/step Wall: 68274.1, 0.00892433/step, 2.98593 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48795500 1933.2114 10362.4548 6925.8185 93.4183 -67948.0975 -644.1830 0.0000 0.0000 21839.9486 -27437.4288 308.6313 -49277.3774 -27275.2356 310.2048 -40.8281 -10.4892 309415.9197 -21.6340 -20.3332 LDB: ============= START OF LOAD BALANCING ============== 68277.8 LDB: ============== END OF LOAD BALANCING =============== 68277.8 LDB: =============== DONE WITH MIGRATION ================ 68277.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68278.2 LDB: Largest compute 280 load 0.042748 is 14.3% of average load 0.299946 LDB: Average compute 0.011343 is 3.8% of average load 0.299946 LDB: TIME 68278.2 LOAD: AVG 0.299946 MAX 0.326157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68278.2 LOAD: AVG 0.299946 MAX 0.326157 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68278.2 LOAD: AVG 0.299946 MAX 0.316076 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68278.2 LDB: =============== DONE WITH MIGRATION ================ 68278.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48796000 -67.7023 39.9147 361.493 39.9147 -414.778 378.407 361.493 378.407 -837.262 GPRESSURE: 48796000 -86.9044 -59.7776 275.801 199.77 -324.84 325.94 254.591 195.138 -868.788 PRESSAVG: 48796000 -75.1911 1.85062 -43.1107 1.85062 48.2924 2.0836 -43.1107 2.0836 32.2421 GPRESSAVG: 48796000 -74.5199 0.48052 -43.8271 2.44667 48.2111 3.48013 -44.4899 -0.671153 33.2815 TIMING: 48796000 CPU: 68278.5, 0.00892691/step Wall: 68278.5, 0.00892691/step, 2.98556 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48796000 1839.2789 10242.9500 6883.6140 76.6323 -67707.2697 -688.9874 0.0000 0.0000 22053.3997 -27300.3821 311.6477 -49353.7819 -27121.8367 309.3076 -439.9142 -426.8442 312914.2936 1.7811 2.3242 PRESSURE: 48796500 -8.33471 416.986 -61.3575 416.986 -172.007 345.348 -61.3575 345.348 -66.754 GPRESSURE: 48796500 57.768 395.818 -69.3607 373.581 -239.181 304.524 -84.272 272.191 -13.1613 PRESSAVG: 48796500 -41.9354 33.1801 -20.5135 33.1801 60.4138 -46.1403 -20.5135 -46.1403 9.46858 GPRESSAVG: 48796500 -40.4753 31.5344 -22.1755 33.7426 60.4311 -46.2756 -21.8396 -44.9215 8.47056 TIMING: 48796500 CPU: 68283, 0.00889485/step Wall: 68283, 0.00889485/step, 2.9736 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48796500 1833.2723 10392.5590 6879.3557 81.8699 -68079.7584 -443.4394 0.0000 0.0000 21924.7941 -27411.3467 309.8303 -49336.1408 -27240.0604 310.2759 -82.3652 -64.8580 311161.0440 9.3156 9.4754 PRESSURE: 48797000 19.6186 -110.103 -355.07 -110.103 -407.923 -135.834 -355.07 -135.834 -81.1106 GPRESSURE: 48797000 132.308 -215.472 -347.865 -5.73197 -434.281 -64.0868 -309.612 -223.604 -92.2845 PRESSAVG: 48797000 -57.8755 14.9886 -31.5098 14.9886 -5.68238 9.15585 -31.5098 9.15585 -13.0415 GPRESSAVG: 48797000 -55.9785 16.2305 -28.3972 15.5604 -7.01155 6.99141 -31.4341 8.33496 -12.9605 TIMING: 48797000 CPU: 68287.4, 0.00884468/step Wall: 68287.4, 0.00884468/step, 2.9556 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48797000 1894.6699 10467.8807 6914.9907 80.9689 -67805.4150 -722.4085 0.0000 0.0000 21997.0018 -27172.3115 310.8507 -49169.3133 -27001.5860 310.8934 -156.4718 -131.4192 311365.8462 -25.5331 -25.3168 LDB: ============= START OF LOAD BALANCING ============== 68292 LDB: ============== END OF LOAD BALANCING =============== 68292 LDB: =============== DONE WITH MIGRATION ================ 68292 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68292.4 LDB: Largest compute 280 load 0.045169 is 15.1% of average load 0.299646 LDB: Average compute 0.011355 is 3.8% of average load 0.299646 LDB: TIME 68292.4 LOAD: AVG 0.299646 MAX 0.333452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68292.4 LOAD: AVG 0.299646 MAX 0.333452 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68292.4 LOAD: AVG 0.299646 MAX 0.317581 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68292.4 LDB: =============== DONE WITH MIGRATION ================ 68292.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48797500 173.434 97.513 127.38 97.513 436.147 -11.4678 127.38 -11.4678 -200.694 GPRESSURE: 48797500 205.545 148 171.966 212.888 401.352 -3.12628 107.701 26.0514 -158.834 PRESSAVG: 48797500 1.43507 20.5852 -32.0404 20.5852 10.7931 2.51273 -32.0404 2.51273 -22.8634 GPRESSAVG: 48797500 0.842312 22.203 -31.3971 19.3917 9.95807 2.99755 -31.4058 2.92271 -22.2841 TIMING: 48797500 CPU: 68291.9, 0.00889529/step Wall: 68291.9, 0.00889529/step, 2.97127 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48797500 1864.9836 10415.2114 6872.5618 87.1826 -67878.1772 -732.9410 0.0000 0.0000 21905.9803 -27465.1986 309.5645 -49371.1789 -27303.7766 310.1248 136.2953 149.3543 311659.0551 -3.5451 -3.8279 PRESSURE: 48798000 318.655 -108.277 -4.09628 -108.277 480.75 -12.0479 -4.09628 -12.0479 767.378 GPRESSURE: 48798000 360.506 -84.1349 217.616 -203.452 639.994 -2.31128 -27.64 33.8166 647.64 PRESSAVG: 48798000 -32.6493 25.4786 3.28786 25.4786 -35.5519 27.8831 3.28786 27.8831 -10.8847 GPRESSAVG: 48798000 -34.5093 23.8032 5.0469 25.6355 -33.3741 27.3771 2.27049 25.8561 -9.88635 TIMING: 48798000 CPU: 68296.3, 0.00884823/step Wall: 68296.3, 0.00884823/step, 2.95432 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48798000 1886.3299 10321.0176 6891.7557 80.6972 -67977.9419 -436.2828 0.0000 0.0000 21999.8277 -27234.5966 310.8907 -49234.4243 -27067.8446 309.3125 522.2609 549.3801 310637.6579 -26.3620 -25.9232 PRESSURE: 48798500 -339.288 -93.8366 -125.598 -93.8366 -420.701 -151.887 -125.598 -151.887 -267.243 GPRESSURE: 48798500 -169.21 79.6515 -362.05 17.7168 -330.196 -236.931 103.766 -355.756 -410.808 PRESSAVG: 48798500 2.30428 37.7124 -32.9609 37.7124 10.9246 -18.4055 -32.9609 -18.4055 -5.91324 GPRESSAVG: 48798500 1.64314 37.4202 -32.5412 38.8538 9.74775 -17.8725 -34.7729 -15.7267 -4.39943 TIMING: 48798500 CPU: 68300.7, 0.00886503/step Wall: 68300.7, 0.00886503/step, 2.95871 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48798500 1839.2380 10294.9573 6837.3141 86.3744 -67720.4666 -670.7566 0.0000 0.0000 22091.7969 -27241.5425 312.1903 -49333.3394 -27064.9537 310.5617 -342.4106 -303.4045 311632.8415 2.4385 2.3305 LDB: ============= START OF LOAD BALANCING ============== 68306.2 LDB: ============== END OF LOAD BALANCING =============== 68306.2 LDB: =============== DONE WITH MIGRATION ================ 68306.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68306.6 LDB: Largest compute 280 load 0.043901 is 14.6% of average load 0.300189 LDB: Average compute 0.011385 is 3.8% of average load 0.300189 LDB: TIME 68306.6 LOAD: AVG 0.300189 MAX 0.320846 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68306.6 LOAD: AVG 0.300189 MAX 0.320846 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68306.6 LOAD: AVG 0.300189 MAX 0.317715 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68306.6 LDB: =============== DONE WITH MIGRATION ================ 68306.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48799000 238.042 12.6772 -98.6407 12.6772 -530.763 112.072 -98.6407 112.072 -416.195 GPRESSURE: 48799000 175.616 185.399 86.7981 193.912 -477.646 168.411 -94.9989 100.855 -376.322 PRESSAVG: 48799000 46.045 33.3091 9.10827 33.3091 -9.56871 -7.06177 9.10827 -7.06177 9.64794 GPRESSAVG: 48799000 44.5358 35.0298 9.33457 29.9196 -10.0883 -5.31335 9.45845 -9.47806 8.16559 TIMING: 48799000 CPU: 68305.2, 0.00892375/step Wall: 68305.2, 0.00892375/step, 2.97706 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48799000 1953.5563 10441.8948 6892.5406 92.4782 -68048.3241 -673.1603 0.0000 0.0000 21996.3933 -27344.6211 310.8421 -49341.0144 -27183.8929 310.9833 -236.3053 -226.1174 309486.1078 15.3747 14.2043 PRESSURE: 48799500 631.356 177.197 -506.765 177.197 -6.44602 222.164 -506.765 222.164 -439.71 GPRESSURE: 48799500 590.678 2.5693 -445.728 274.022 -156.743 276.584 -423.426 254.368 -213.499 PRESSAVG: 48799500 -4.25241 -8.10512 -0.517778 -8.10512 51.7516 12.8597 -0.517778 12.8597 5.23643 GPRESSAVG: 48799500 -3.44879 -8.16167 -2.27606 -7.80838 50.8328 12.7891 0.111844 14.1092 6.36024 TIMING: 48799500 CPU: 68309.6, 0.00882527/step Wall: 68309.6, 0.00882527/step, 2.94298 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48799500 1858.0414 10365.6252 6890.1564 77.8149 -67978.5811 -466.9023 0.0000 0.0000 21943.5360 -27310.3094 310.0952 -49253.8455 -27141.0515 310.2081 61.7332 73.4786 310680.3856 17.5785 17.9147 WRITING COORDINATES TO DCD FILE AT STEP 48800000 WRITING COORDINATES TO RESTART FILE AT STEP 48800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48800000 -563.684 65.4196 -237.704 65.4196 34.939 28.9218 -237.704 28.9218 -379.626 GPRESSURE: 48800000 -658.873 148.672 -511.691 -28.5294 47.1283 195.613 190.526 -71.6878 -252.369 PRESSAVG: 48800000 1.87363 -16.3329 68.5976 -16.3329 20.1477 31.337 68.5976 31.337 6.44075 GPRESSAVG: 48800000 1.26197 -15.2458 69.4468 -16.9197 20.4172 33.7806 69.4098 29.5213 7.27659 TIMING: 48800000 CPU: 68314, 0.00880858/step Wall: 68314, 0.00880858/step, 2.93619 hours remaining, 3769.523438 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: 48800000 1896.8341 10371.7883 6894.1740 74.6190 -67796.5422 -521.8323 0.0000 0.0000 21926.8560 -27154.1030 309.8595 -49080.9591 -26981.1722 311.2023 -302.7903 -288.0379 311161.5105 9.4874 9.6519 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48800000 PRESSURE: 48800500 -407.996 38.7634 -341.881 38.7634 -381.738 -94.3553 -341.881 -94.3553 275.563 GPRESSURE: 48800500 -383.327 -57.5679 -515.807 154.447 -294.561 36.5189 -239.657 12.2834 209.582 PRESSAVG: 48800500 -58.4407 40.3409 -16.8092 40.3409 68.5442 -22.233 -16.8092 -22.233 12.9987 GPRESSAVG: 48800500 -57.4355 38.0711 -18.7044 36.1588 69.8463 -24.2427 -16.9167 -21.4923 12.8792 TIMING: 48800500 CPU: 68318.4, 0.00889292/step Wall: 68318.4, 0.00889292/step, 2.96307 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48800500 1931.0847 10426.6410 6898.0398 88.9995 -67522.9388 -862.8654 0.0000 0.0000 22017.7234 -27023.3158 311.1436 -49041.0392 -26842.0736 310.9617 -171.3904 -156.1023 311749.4080 7.7007 8.4300 LDB: ============= START OF LOAD BALANCING ============== 68320.4 LDB: ============== END OF LOAD BALANCING =============== 68320.4 LDB: =============== DONE WITH MIGRATION ================ 68320.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68320.7 LDB: Largest compute 280 load 0.050010 is 16.7% of average load 0.299090 LDB: Average compute 0.011307 is 3.8% of average load 0.299090 LDB: TIME 68320.7 LOAD: AVG 0.29909 MAX 0.322379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68320.7 LOAD: AVG 0.29909 MAX 0.322379 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68320.7 LOAD: AVG 0.29909 MAX 0.316895 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68320.7 LDB: =============== DONE WITH MIGRATION ================ 68320.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48801000 235.445 -213.561 -79.5138 -213.561 252.855 -29.5628 -79.5138 -29.5628 504.228 GPRESSURE: 48801000 292.916 -270.328 33.5494 28.5754 99.9406 -125.708 33.2665 -30.6705 584.992 PRESSAVG: 48801000 31.6634 56.9618 -25.5122 56.9618 -14.4498 27.2006 -25.5122 27.2006 17.9013 GPRESSAVG: 48801000 30.7253 57.2265 -25.4272 58.6547 -16.9912 27.411 -25.5199 27.926 18.8714 TIMING: 48801000 CPU: 68322.9, 0.00890569/step Wall: 68322.9, 0.00890569/step, 2.96609 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48801000 1831.2620 10261.0054 6842.9451 89.6734 -67794.3988 -715.3768 0.0000 0.0000 22122.1498 -27362.7399 312.6193 -49484.8897 -27187.4899 310.5146 330.8426 325.9494 311359.6377 11.7050 10.8685 PRESSURE: 48801500 -76.3737 -29.8254 14.2145 -29.8254 391.549 -398.89 14.2145 -398.89 15.1298 GPRESSURE: 48801500 66.4538 -228.273 58.5207 42.4814 167.878 -274.545 19.932 -275.675 78.1734 PRESSAVG: 48801500 -15.1583 5.1001 -2.46897 5.1001 -9.53887 32.0544 -2.46897 32.0544 -3.55332 GPRESSAVG: 48801500 -15.6631 4.62403 -0.0776703 5.25005 -8.3821 31.5134 -2.31562 29.9572 -3.35121 TIMING: 48801500 CPU: 68327.3, 0.0089147/step Wall: 68327.3, 0.0089147/step, 2.96785 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48801500 1849.3147 10293.0629 6894.3179 93.4167 -67776.7060 -655.2151 0.0000 0.0000 21894.6461 -27407.1628 309.4043 -49301.8089 -27236.3812 310.2132 110.1017 104.1683 310587.6678 -9.4168 -9.1321 PRESSURE: 48802000 282.611 227.096 184.898 227.096 545.13 -192.9 184.898 -192.9 825.919 GPRESSURE: 48802000 358.894 -25.1171 69.7605 270.219 492.612 -187.088 8.33066 -9.83896 783.061 PRESSAVG: 48802000 -51.7433 -41.2833 -21.5736 -41.2833 39.5823 26.9807 -21.5736 26.9807 -3.10954 GPRESSAVG: 48802000 -51.0915 -42.3031 -22.9495 -39.122 39.8664 26.11 -23.1974 24.1618 -2.97038 TIMING: 48802000 CPU: 68331.8, 0.00887733/step Wall: 68331.8, 0.00887733/step, 2.95418 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48802000 1856.8483 10338.1550 6894.1200 91.8864 -67876.4701 -544.5937 0.0000 0.0000 21961.4339 -27278.6202 310.3481 -49240.0541 -27107.6786 309.7808 551.2199 544.8558 311850.7325 -5.0902 -4.7318 LDB: ============= START OF LOAD BALANCING ============== 68334.6 LDB: ============== END OF LOAD BALANCING =============== 68334.6 LDB: =============== DONE WITH MIGRATION ================ 68334.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68335 LDB: Largest compute 280 load 0.048136 is 16.1% of average load 0.299865 LDB: Average compute 0.011326 is 3.8% of average load 0.299865 LDB: TIME 68335 LOAD: AVG 0.299865 MAX 0.324487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68335 LOAD: AVG 0.299865 MAX 0.324487 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68335 LOAD: AVG 0.299865 MAX 0.317741 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68335 LDB: =============== DONE WITH MIGRATION ================ 68335 Info: useSync: 1 useProxySync: 0 PRESSURE: 48802500 216.637 -102.903 -229.435 -102.903 721.889 -17.951 -229.435 -17.951 78.9743 GPRESSURE: 48802500 218.522 -184.524 -26.9664 -39.7512 572.523 92.644 -344.878 -112.779 271.358 PRESSAVG: 48802500 -48.9377 22.7782 -29.5247 22.7782 36.8049 23.9939 -29.5247 23.9939 -6.65348 GPRESSAVG: 48802500 -49.2477 22.462 -26.9528 25.545 34.924 24.4019 -29.2794 22.4486 -6.63396 TIMING: 48802500 CPU: 68336.2, 0.0088864/step Wall: 68336.2, 0.0088864/step, 2.95596 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48802500 1890.0756 10410.1842 6896.5615 76.6599 -67876.2056 -533.4807 0.0000 0.0000 22050.7772 -27085.4279 311.6107 -49136.2051 -26912.6802 310.6946 339.1670 354.1342 311808.6852 -6.2621 -6.9859 PRESSURE: 48803000 -40.1859 139.207 192.913 139.207 -28.2628 -256.046 192.913 -256.046 280.869 GPRESSURE: 48803000 -27.1987 108.552 168.259 296.063 -69.606 -110.421 252.979 -80.7586 227.739 PRESSAVG: 48803000 -109.896 53.0903 7.09868 53.0903 119.327 2.01511 7.09868 2.01511 -19.0239 GPRESSAVG: 48803000 -108.833 50.0854 8.12885 52.4265 117.067 0.695366 9.12692 2.72061 -19.5787 TIMING: 48803000 CPU: 68340.7, 0.00888324/step Wall: 68340.7, 0.00888324/step, 2.95368 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48803000 1837.8280 10341.8838 6878.7374 91.6828 -67672.7793 -603.8349 0.0000 0.0000 21961.4401 -27165.0420 310.3482 -49126.4822 -26998.8240 311.1356 70.8068 43.6447 312518.2169 -3.1977 -3.7814 PRESSURE: 48803500 -1122.86 167.244 311.544 167.244 -780.579 -653.984 311.544 -653.984 193.209 GPRESSURE: 48803500 -910.713 208.76 339.437 -94.2274 -796.492 -793.055 181.633 -566.562 80.4866 PRESSAVG: 48803500 -29.8034 20.6542 -10.6406 20.6542 30.5965 1.88792 -10.6406 1.88792 -10.4676 GPRESSAVG: 48803500 -28.085 22.7028 -9.40269 18.1334 32.026 0.51636 -12.798 2.10165 -11.1368 TIMING: 48803500 CPU: 68345.1, 0.00888578/step Wall: 68345.1, 0.00888578/step, 2.95329 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48803500 1908.3393 10380.6342 6940.8401 81.3758 -67442.3821 -792.2641 0.0000 0.0000 21947.7858 -26975.6710 310.1552 -48923.4568 -26808.5483 310.9946 -570.0758 -542.2397 312034.6025 -3.2248 -2.3986 LDB: ============= START OF LOAD BALANCING ============== 68348.8 LDB: ============== END OF LOAD BALANCING =============== 68348.8 LDB: =============== DONE WITH MIGRATION ================ 68348.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68349.2 LDB: Largest compute 280 load 0.046103 is 15.4% of average load 0.299665 LDB: Average compute 0.011308 is 3.8% of average load 0.299665 LDB: TIME 68349.2 LOAD: AVG 0.299665 MAX 0.319175 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68349.2 LOAD: AVG 0.299665 MAX 0.319175 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68349.2 LOAD: AVG 0.299665 MAX 0.316678 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68349.2 LDB: =============== DONE WITH MIGRATION ================ 68349.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48804000 78.2951 -7.79308 -549.333 -7.79308 216.741 -201.539 -549.333 -201.539 947.474 GPRESSURE: 48804000 185.468 -24.9248 -468.754 -196.558 246.435 -148.908 -318.851 -261.305 881.567 PRESSAVG: 48804000 -44.0267 5.12785 36.0644 5.12785 20.9582 -30.9246 36.0644 -30.9246 -31.5125 GPRESSAVG: 48804000 -43.5238 4.44789 35.9272 5.65764 19.4772 -28.3966 35.603 -32.107 -32.2078 TIMING: 48804000 CPU: 68349.5, 0.00885805/step Wall: 68349.5, 0.00885805/step, 2.94284 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48804000 1853.8513 10260.6245 6851.5173 99.3624 -67799.4617 -615.7195 0.0000 0.0000 21999.8768 -27349.9490 310.8914 -49349.8258 -27175.3567 310.8152 414.1700 437.8233 311465.7215 -18.1937 -18.7515 PRESSURE: 48804500 330.855 -42.8721 -230.801 -42.8721 288.477 390.765 -230.801 390.765 175.933 GPRESSURE: 48804500 187.312 -143.322 -207.383 -88.296 368.465 659.391 -15.9059 164.55 234.156 PRESSAVG: 48804500 -30.4894 76.6853 15.1956 76.6853 40.9257 -36.1978 15.1956 -36.1978 -66.8068 GPRESSAVG: 48804500 -29.8772 76.2988 14.2953 76.9235 40.2786 -37.5692 15.5923 -35.8289 -67.9044 TIMING: 48804500 CPU: 68353.9, 0.00879011/step Wall: 68353.9, 0.00879011/step, 2.91905 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48804500 1859.4667 10348.4136 6911.7874 86.7134 -67613.9138 -633.7525 0.0000 0.0000 22032.5621 -27008.7230 311.3533 -49041.2851 -26837.8505 310.9834 265.0888 263.3110 311804.6903 -18.7902 -19.1677 WRITING COORDINATES TO DCD FILE AT STEP 48805000 WRITING COORDINATES TO RESTART FILE AT STEP 48805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48805000 13.5573 51.5243 274.268 51.5243 -211.401 -49.216 274.268 -49.216 -104.555 GPRESSURE: 48805000 53.7542 -25.7665 199.883 -29.0976 -210.836 -116.974 247.543 -141.247 -119.812 PRESSAVG: 48805000 -26.2452 53.3353 0.271805 53.3353 23.3278 -55.3664 0.271805 -55.3664 34.546 GPRESSAVG: 48805000 -26.4272 53.4624 0.216606 52.3992 22.683 -56.2026 2.14061 -54.2894 35.8369 TIMING: 48805000 CPU: 68358.4, 0.00883276/step Wall: 68358.4, 0.00883276/step, 2.93199 hours remaining, 3769.523438 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: 48805000 1877.6956 10330.3986 6850.0472 74.5612 -67671.4872 -666.6566 0.0000 0.0000 21931.6167 -27273.8245 309.9268 -49205.4412 -27106.7743 310.4494 -100.7998 -92.2979 312848.5799 10.5429 10.6976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48805000 LDB: ============= START OF LOAD BALANCING ============== 68363 LDB: ============== END OF LOAD BALANCING =============== 68363 LDB: =============== DONE WITH MIGRATION ================ 68363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68363.3 LDB: Largest compute 280 load 0.044894 is 15.0% of average load 0.298923 LDB: Average compute 0.011330 is 3.8% of average load 0.298923 LDB: TIME 68363.3 LOAD: AVG 0.298923 MAX 0.319824 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68363.3 LOAD: AVG 0.298923 MAX 0.319824 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68363.3 LOAD: AVG 0.298923 MAX 0.316724 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68363.3 LDB: =============== DONE WITH MIGRATION ================ 68363.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48805500 300.514 -76.2716 -14.285 -76.2716 -224.728 175.641 -14.285 175.641 143.021 GPRESSURE: 48805500 143.152 46.3267 36.5345 -210.771 -255.697 146.86 -158.945 165.269 318.074 PRESSAVG: 48805500 30.3836 11.4714 -7.34249 11.4714 74.3645 46.7224 -7.34249 46.7224 39.8776 GPRESSAVG: 48805500 31.7602 12.76 -9.25101 10.6931 74.1208 45.5272 -8.62464 46.1801 40.9294 TIMING: 48805500 CPU: 68362.8, 0.00890375/step Wall: 68362.8, 0.00890375/step, 2.95431 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48805500 1904.3068 10318.9973 6886.3063 93.8806 -67950.0838 -533.6740 0.0000 0.0000 22259.3640 -27020.9029 314.5583 -49280.2669 -26848.6720 310.3204 72.9358 68.5094 312810.6791 48.2086 48.9368 PRESSURE: 48806000 827.01 405.954 183.575 405.954 697.327 203.962 183.575 203.962 373.71 GPRESSURE: 48806000 856.759 451.041 217.288 203.4 547.725 126.305 144.854 7.66652 497.157 PRESSAVG: 48806000 15.5994 -24.1094 -8.65577 -24.1094 10.7848 -25.8679 -8.65577 -25.8679 -2.04348 GPRESSAVG: 48806000 16.7382 -26.4729 -8.00276 -24.1297 10.8517 -26.2891 -6.34105 -27.8115 -2.95289 TIMING: 48806000 CPU: 68367.2, 0.00887303/step Wall: 68367.2, 0.00887303/step, 2.94289 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48806000 1859.9166 10474.4816 6895.8198 81.3760 -67917.7352 -576.2382 0.0000 0.0000 21951.1802 -27231.1990 310.2032 -49182.3793 -27058.0269 311.4272 632.6826 633.8805 309219.5389 8.1136 8.2123 PRESSURE: 48806500 -61.5951 166.928 -25.3479 166.928 -313.519 -42.4368 -25.3479 -42.4368 572.812 GPRESSURE: 48806500 -113.858 72.145 19.0566 166.179 -317.026 -67.405 88.9649 15.1284 639.302 PRESSAVG: 48806500 -36.4058 37.1569 19.0674 37.1569 25.1639 -27.6044 19.0674 -27.6044 24.6331 GPRESSAVG: 48806500 -36.0911 38.4421 17.9089 36.6788 24.6992 -28.1925 19.945 -27.2999 24.1932 TIMING: 48806500 CPU: 68371.7, 0.00890984/step Wall: 68371.7, 0.00890984/step, 2.95386 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48806500 1858.6477 10300.6341 6881.6856 82.7525 -67878.7891 -713.0852 0.0000 0.0000 21918.3423 -27549.8121 309.7392 -49468.1545 -27365.3419 309.9081 65.8995 69.4724 310893.6121 4.4637 4.2671 LDB: ============= START OF LOAD BALANCING ============== 68377.2 LDB: ============== END OF LOAD BALANCING =============== 68377.2 LDB: =============== DONE WITH MIGRATION ================ 68377.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68377.5 LDB: Largest compute 280 load 0.046375 is 15.4% of average load 0.300208 LDB: Average compute 0.011358 is 3.8% of average load 0.300208 LDB: TIME 68377.5 LOAD: AVG 0.300208 MAX 0.32093 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68377.5 LOAD: AVG 0.300208 MAX 0.32093 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68377.5 LOAD: AVG 0.300208 MAX 0.318111 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68377.5 LDB: =============== DONE WITH MIGRATION ================ 68377.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48807000 -332.634 -406.593 162.67 -406.593 75.809 16.8534 162.67 16.8534 509.922 GPRESSURE: 48807000 -359.082 -284.929 180.687 -379.631 146.79 -84.938 346.925 83.9001 556.324 PRESSAVG: 48807000 -54.9291 -4.80431 -47.2408 -4.80431 32.1304 1.38202 -47.2408 1.38202 40.2264 GPRESSAVG: 48807000 -55.0053 -4.85382 -44.2574 -3.74787 30.6051 1.45353 -47.185 3.24209 42.8011 TIMING: 48807000 CPU: 68376.1, 0.00887061/step Wall: 68376.1, 0.00887061/step, 2.93962 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48807000 1865.9444 10269.8541 6850.7417 83.1614 -67735.4705 -758.3447 0.0000 0.0000 21859.4163 -27564.6972 308.9064 -49424.1135 -27386.8170 308.7835 84.3657 114.6774 311245.7906 5.8092 6.1336 PRESSURE: 48807500 -89.1968 -330.116 -54.0121 -330.116 86.5583 331.085 -54.0121 331.085 474.111 GPRESSURE: 48807500 -22.9245 67.6094 -139.013 -346.789 103.921 203.439 -272.01 541.836 516.828 PRESSAVG: 48807500 -22.5117 -4.67899 -27.3825 -4.67899 87.8894 62.6488 -27.3825 62.6488 13.8882 GPRESSAVG: 48807500 -21.3944 -5.39345 -29.4722 -4.8269 87.1751 62.3536 -27.3477 61.3794 12.7724 TIMING: 48807500 CPU: 68380.6, 0.00895571/step Wall: 68380.6, 0.0089557/step, 2.96658 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48807500 1886.4795 10207.8026 6963.9321 83.4886 -67786.7297 -592.5139 0.0000 0.0000 21604.8189 -27632.7219 305.3086 -49237.5408 -27475.8001 308.5507 157.1574 199.2748 310386.3596 26.4219 26.1844 PRESSURE: 48808000 321.455 8.01113 451.605 8.01113 -168.352 -56.1821 451.605 -56.1821 862.913 GPRESSURE: 48808000 393.65 -28.3024 360.585 98.6317 -112.39 9.83189 516.288 206.973 833.656 PRESSAVG: 48808000 46.4864 -18.8494 12.3083 -18.8494 -68.9635 28.6972 12.3083 28.6972 -30.8011 GPRESSAVG: 48808000 48.3568 -19.5958 13.3917 -18.0495 -68.0081 29.7656 11.9896 27.9508 -30.5545 TIMING: 48808000 CPU: 68385.1, 0.00900954/step Wall: 68385.1, 0.00900954/step, 2.98316 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48808000 1876.4318 10268.0410 6885.7674 71.9379 -67673.1973 -724.8310 0.0000 0.0000 21716.9821 -27578.8682 306.8936 -49295.8503 -27420.9400 308.8398 338.6722 371.6387 310780.0996 -17.7594 -16.7352 PRESSURE: 48808500 430.329 -103.239 -151.394 -103.239 273.065 -110.733 -151.394 -110.733 -18.266 GPRESSURE: 48808500 449.992 -14.7031 -300.832 -89.6193 184.271 -94.667 -227.125 -288.662 92.8955 PRESSAVG: 48808500 -46.2136 13.1035 38.8636 13.1035 25.9274 -51.1017 38.8636 -51.1017 -13.6364 GPRESSAVG: 48808500 -47.0454 13.7457 39.295 13.8431 26.4499 -52.1676 38.9651 -51.6642 -12.3696 TIMING: 48808500 CPU: 68389.6, 0.00888127/step Wall: 68389.6, 0.00888126/step, 2.93945 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48808500 1865.1815 10281.0149 6909.3583 84.0828 -67875.8061 -521.3289 0.0000 0.0000 21951.0592 -27306.4382 310.2015 -49257.4974 -27126.0644 309.1543 228.3759 242.3861 310823.7952 -11.3075 -10.9884 LDB: ============= START OF LOAD BALANCING ============== 68391.5 LDB: ============== END OF LOAD BALANCING =============== 68391.5 LDB: =============== DONE WITH MIGRATION ================ 68391.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68391.9 LDB: Largest compute 280 load 0.048519 is 16.2% of average load 0.299930 LDB: Average compute 0.011373 is 3.8% of average load 0.299930 LDB: TIME 68391.9 LOAD: AVG 0.29993 MAX 0.318661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68391.9 LOAD: AVG 0.29993 MAX 0.318661 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68391.9 LOAD: AVG 0.29993 MAX 0.317758 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68391.9 LDB: =============== DONE WITH MIGRATION ================ 68391.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48809000 284.702 -484.491 -266.08 -484.491 -79.6898 68.0529 -266.08 68.0529 -298.211 GPRESSURE: 48809000 79.8808 -464.616 -156.635 -549.421 107.732 284.209 -215.648 183.374 -232.821 PRESSAVG: 48809000 43.1548 0.000394653 -2.64045 0.000394624 -11.9895 38.5171 -2.64045 38.5171 -6.89359 GPRESSAVG: 48809000 41.3891 -1.24219 -2.55743 -0.309789 -11.8662 40.2877 -3.85303 37.1372 -6.96736 TIMING: 48809000 CPU: 68394, 0.00891507/step Wall: 68394, 0.00891507/step, 2.9494 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48809000 1851.3350 10343.0588 6882.6507 80.2528 -67712.7028 -648.6845 0.0000 0.0000 21958.5923 -27245.4978 310.3080 -49204.0901 -27072.4466 311.0637 -31.0663 -15.0694 311189.7187 8.0906 7.5185 PRESSURE: 48809500 -143.341 243.917 -119.541 243.917 -488.12 82.0162 -119.541 82.0162 42.8662 GPRESSURE: 48809500 -84.9346 293.647 71.0797 164.449 -411.894 -34.7239 -125.501 -3.53189 20.5566 PRESSAVG: 48809500 -12.8712 26.2039 -17.5502 26.2039 8.25873 -33.8603 -17.5502 -33.8603 -41.4499 GPRESSAVG: 48809500 -13.6797 21.6907 -19.5389 27.5715 7.68959 -34.3509 -17.4383 -32.0275 -42.6436 TIMING: 48809500 CPU: 68398.5, 0.0089171/step Wall: 68398.5, 0.0089171/step, 2.94884 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48809500 1888.1699 10375.1519 6889.8173 84.6881 -67578.4481 -771.0852 0.0000 0.0000 22083.9398 -27027.7662 312.0793 -49111.7061 -26859.6394 311.4956 -196.1983 -158.7572 310930.1381 -15.3541 -16.2112 PRESSURE: 48810000 375.911 17.9191 383.725 17.9191 89.6216 11.4591 383.725 11.4591 -71.2787 GPRESSURE: 48810000 226.225 -62.501 214.364 -46.2817 177.91 -46.8913 192.788 80.2449 24.4069 PRESSAVG: 48810000 -42.0004 13.2485 20.0392 13.2485 30.9974 -35.8943 20.0392 -35.8943 -7.34727 GPRESSAVG: 48810000 -42.4399 16.6618 22.5972 12.6972 30.3372 -36.8866 19.8213 -33.7892 -8.69479 TIMING: 48810000 CPU: 68402.9, 0.0088821/step Wall: 68402.9, 0.0088821/step, 2.93603 hours remaining, 3769.523438 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: 48810000 1887.2548 10396.1136 6853.0142 95.9141 -67825.9258 -470.6730 0.0000 0.0000 21940.5600 -27123.7421 310.0531 -49064.3020 -26956.1249 311.2604 131.4180 142.8472 310492.0429 -6.1168 -6.9325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48810000 WRITING COORDINATES TO DCD FILE AT STEP 48810000 WRITING COORDINATES TO RESTART FILE AT STEP 48810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48810000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 68405.8 LDB: ============== END OF LOAD BALANCING =============== 68405.8 LDB: =============== DONE WITH MIGRATION ================ 68405.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68406.1 LDB: Largest compute 280 load 0.046972 is 15.6% of average load 0.300547 LDB: Average compute 0.011383 is 3.8% of average load 0.300547 LDB: TIME 68406.1 LOAD: AVG 0.300547 MAX 0.329618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68406.1 LOAD: AVG 0.300547 MAX 0.329618 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68406.1 LOAD: AVG 0.300547 MAX 0.317772 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68406.1 LDB: =============== DONE WITH MIGRATION ================ 68406.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48810500 603.999 46.3735 220.604 46.3735 -472.177 -152.098 220.604 -152.098 313.866 GPRESSURE: 48810500 385.239 -0.926962 314.692 63.1151 -429.098 -174.383 165.532 -180.6 512.259 PRESSAVG: 48810500 9.84587 2.17403 14.9059 2.17403 -2.21891 41.4161 14.9059 41.4161 -0.88432 GPRESSAVG: 48810500 9.72635 -1.44041 15.0959 -0.0884719 -1.46732 41.002 15.3831 40.5994 -0.789927 TIMING: 48810500 CPU: 68407.4, 0.00888403/step Wall: 68407.4, 0.00888403/step, 2.93543 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48810500 1911.6569 10354.0729 6928.2928 67.0442 -67769.2629 -631.5250 0.0000 0.0000 21841.2676 -27298.4534 308.6500 -49139.7210 -27134.9131 310.0310 148.5628 156.1333 310533.4886 2.2475 2.4897 PRESSURE: 48811000 254.674 123.825 307.115 123.825 761.792 -194.227 307.115 -194.227 250.932 GPRESSURE: 48811000 214.177 142.983 308.37 153.386 547.018 -239.496 112.631 -283.552 428.572 PRESSAVG: 48811000 0.377211 -50.3113 -42.242 -50.3113 0.68338 50.504 -42.242 50.504 11.4705 GPRESSAVG: 48811000 -1.73778 -50.5338 -42.8568 -49.0063 -0.331436 51.1896 -43.9778 52.6116 11.8315 TIMING: 48811000 CPU: 68411.8, 0.00887714/step Wall: 68411.8, 0.00887714/step, 2.93192 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48811000 1835.4938 10301.0540 6882.3890 77.3536 -67782.0486 -608.4322 0.0000 0.0000 21979.2414 -27314.9490 310.5998 -49294.1904 -27148.4888 309.4194 422.4656 396.5888 310466.5059 4.1770 3.2541 PRESSURE: 48811500 -277.375 -310.192 -87.4402 -310.192 341.347 67.1147 -87.4402 67.1147 -244.029 GPRESSURE: 48811500 -160.065 -69.1631 -130.091 -302.371 505.405 2.69074 17.5147 177.542 -378.191 PRESSAVG: 48811500 19.1847 -34.6209 -27.2352 -34.6209 -10.8872 85.3929 -27.2352 85.3929 -31.6948 GPRESSAVG: 48811500 21.0679 -35.331 -28.6791 -31.5443 -10.2693 86.7098 -23.9465 83.5537 -33.8387 TIMING: 48811500 CPU: 68416.2, 0.00877866/step Wall: 68416.2, 0.00877866/step, 2.89818 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48811500 1878.3248 10331.3248 6890.8973 88.3192 -67756.1567 -631.5439 0.0000 0.0000 22228.2041 -26970.6303 314.1180 -49198.8344 -26783.2015 310.5376 -60.0190 -10.9507 311107.8385 -7.7991 -7.6800 LDB: ============= START OF LOAD BALANCING ============== 68419.9 LDB: ============== END OF LOAD BALANCING =============== 68419.9 LDB: =============== DONE WITH MIGRATION ================ 68419.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68420.2 LDB: Largest compute 280 load 0.047764 is 16.0% of average load 0.299006 LDB: Average compute 0.011366 is 3.8% of average load 0.299006 LDB: TIME 68420.2 LOAD: AVG 0.299006 MAX 0.323474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68420.2 LOAD: AVG 0.299006 MAX 0.323474 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68420.2 LOAD: AVG 0.299006 MAX 0.31549 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68420.2 LDB: =============== DONE WITH MIGRATION ================ 68420.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48812000 -262.126 -304.053 20.5156 -304.053 898.498 -251.096 20.5156 -251.096 485.306 GPRESSURE: 48812000 -190.234 -53.3707 22.7586 -195.823 933.24 -230.91 -185.356 -251.098 410.294 PRESSAVG: 48812000 13.5457 -35.0743 25.4976 -35.0743 35.8945 9.50642 25.4976 9.50642 -6.02175 GPRESSAVG: 48812000 12.3784 -35.5575 26.0331 -33.3556 34.2472 6.61582 25.6731 9.15729 -8.34158 TIMING: 48812000 CPU: 68420.6, 0.00882286/step Wall: 68420.6, 0.00882286/step, 2.91154 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48812000 1864.3059 10357.9806 6913.2146 78.6913 -67831.6414 -528.4024 0.0000 0.0000 22023.1328 -27122.7185 311.2200 -49145.8514 -26944.9927 311.4266 373.8926 384.4333 311293.3193 14.4728 12.7613 PRESSURE: 48812500 91.8321 258.945 -40.4249 258.945 -165.754 59.4388 -40.4249 59.4388 -737.971 GPRESSURE: 48812500 -5.05201 87.2858 10.8196 222.43 -94.8197 -146.964 -145.58 58.828 -696.389 PRESSAVG: 48812500 -107.984 -5.39582 6.00156 -5.39582 33.3804 16.6544 6.00156 16.6544 25.97 GPRESSAVG: 48812500 -106.832 -6.34254 3.21453 -6.33072 32.2223 16.9787 4.60813 17.8202 26.4257 TIMING: 48812500 CPU: 68425, 0.00886547/step Wall: 68425, 0.00886547/step, 2.92437 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48812500 1869.3817 10355.9097 6906.3658 86.3499 -67748.0825 -770.3563 0.0000 0.0000 22367.7930 -26932.6387 316.0906 -49300.4317 -26750.8385 312.2279 -270.6310 -265.4202 311732.2371 -16.2111 -16.0612 PRESSURE: 48813000 -5.32285 -5.06162 238.033 -5.06162 -23.465 378.745 238.033 378.745 -269.791 GPRESSURE: 48813000 -95.6721 -93.2434 102.683 17.2234 116.495 355.234 60.1608 250.676 -206.3 PRESSAVG: 48813000 -0.0908798 12.8031 48.778 12.8031 -39.1597 10.1994 48.778 10.1994 -27.386 GPRESSAVG: 48813000 -2.0291 12.314 48.9411 13.7815 -37.7776 10.1304 48.7812 9.01374 -28.2403 TIMING: 48813000 CPU: 68429.5, 0.00892936/step Wall: 68429.5, 0.00892936/step, 2.94421 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48813000 1891.8629 10314.7439 6858.8437 86.7499 -67664.6053 -728.5700 0.0000 0.0000 22176.8293 -27064.1455 313.3920 -49240.9748 -26887.7003 312.0225 -99.5263 -61.8255 311249.2450 -22.2122 -22.6823 LDB: ============= START OF LOAD BALANCING ============== 68434.1 LDB: ============== END OF LOAD BALANCING =============== 68434.1 LDB: =============== DONE WITH MIGRATION ================ 68434.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68434.5 LDB: Largest compute 280 load 0.046009 is 15.3% of average load 0.299758 LDB: Average compute 0.011386 is 3.8% of average load 0.299758 LDB: TIME 68434.5 LOAD: AVG 0.299758 MAX 0.320566 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68434.5 LOAD: AVG 0.299758 MAX 0.320566 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68434.5 LOAD: AVG 0.299758 MAX 0.317661 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68434.5 LDB: =============== DONE WITH MIGRATION ================ 68434.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48813500 -463.215 -518.896 248.431 -518.896 126.168 58.2961 248.431 58.2961 384.087 GPRESSURE: 48813500 -324.868 -391.12 163.229 -433.068 88.8856 23.3147 246.999 32.1162 350.528 PRESSAVG: 48813500 0.197049 -24.5978 -4.71876 -24.5978 -14.4113 -9.62427 -4.71876 -9.62427 46.2822 GPRESSAVG: 48813500 -0.610672 -23.7294 -5.41337 -24.6962 -14.4872 -9.76431 -4.25605 -9.01543 45.2752 TIMING: 48813500 CPU: 68434, 0.00894051/step Wall: 68434, 0.00894051/step, 2.94664 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48813500 1835.1370 10360.9515 6892.2529 89.4556 -67542.1467 -766.4853 0.0000 0.0000 21757.9079 -27372.9270 307.4720 -49130.8350 -27195.3705 310.2540 15.6801 38.1817 310928.6871 10.6893 10.0591 PRESSURE: 48814000 804.833 -143.093 -395.4 -143.093 287.699 -18.2275 -395.4 -18.2275 -436.445 GPRESSURE: 48814000 922.288 -296.331 -266.09 -278.148 168.563 -101.225 -220.066 -25.8262 -338.997 PRESSAVG: 48814000 -35.0565 30.8014 -21.5115 30.8014 -32.0247 -40.3337 -21.5115 -40.3337 9.2761 GPRESSAVG: 48814000 -36.2153 31.394 -21.4429 32.5593 -30.0472 -39.5393 -20.6898 -40.5729 9.91764 TIMING: 48814000 CPU: 68438.4, 0.00893459/step Wall: 68438.4, 0.00893459/step, 2.94345 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48814000 1865.9905 10411.0482 6847.4522 82.6674 -67483.3415 -781.0188 0.0000 0.0000 22127.8089 -26929.3932 312.6992 -49057.2021 -26752.8784 310.6720 218.6960 250.6179 311916.4682 -19.2684 -18.7816 PRESSURE: 48814500 -322.333 21.5483 299.719 21.5483 235.664 271.175 299.719 271.175 -244.281 GPRESSURE: 48814500 -446.208 96.1837 292.451 136.995 126.061 411.421 416.94 139.144 6.62453 PRESSAVG: 48814500 -59.9947 30.5705 -7.24184 30.5705 57.8189 15.8136 -7.24184 15.8136 0.134533 GPRESSAVG: 48814500 -62.2358 29.8593 -8.5985 32.341 58.7843 16.0905 -5.54874 17.0041 0.908902 TIMING: 48814500 CPU: 68442.9, 0.00894991/step Wall: 68442.9, 0.00894991/step, 2.94726 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48814500 1883.5465 10331.6640 6929.9839 90.6967 -67786.4247 -587.1859 0.0000 0.0000 22112.8136 -27024.9059 312.4873 -49137.7196 -26848.8653 311.1868 -110.3167 -104.5074 311573.4109 -0.6804 -0.8475 LDB: ============= START OF LOAD BALANCING ============== 68448.4 LDB: ============== END OF LOAD BALANCING =============== 68448.4 LDB: =============== DONE WITH MIGRATION ================ 68448.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68448.8 LDB: Largest compute 280 load 0.046512 is 15.5% of average load 0.299326 LDB: Average compute 0.011340 is 3.8% of average load 0.299326 LDB: TIME 68448.8 LOAD: AVG 0.299326 MAX 0.315515 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68448.8 LOAD: AVG 0.299326 MAX 0.315515 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68448.8 LOAD: AVG 0.299326 MAX 0.315515 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68448.8 LDB: =============== DONE WITH MIGRATION ================ 68448.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48815000 WRITING COORDINATES TO RESTART FILE AT STEP 48815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48815000 51.8274 39.6799 51.823 39.6799 20.2074 83.5306 51.823 83.5306 299.209 GPRESSURE: 48815000 23.7325 -6.14687 99.7178 -104.567 -33.9638 238.186 -178.789 -8.44379 446.308 PRESSAVG: 48815000 0.430556 42.0792 16.3892 42.0792 64.0125 7.79998 16.3892 7.79998 6.6032 GPRESSAVG: 48815000 2.91254 43.0053 16.6819 43.3511 64.6495 7.39385 15.5399 5.66662 7.29964 TIMING: 48815000 CPU: 68447.4, 0.00893992/step Wall: 68447.4, 0.00893992/step, 2.94272 hours remaining, 3769.523438 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: 48815000 1950.4192 10368.8793 6884.4565 76.6250 -67448.0323 -746.5290 0.0000 0.0000 22182.5544 -26731.6270 313.4729 -48914.1814 -26563.5916 312.2740 123.7480 145.3588 311898.6047 23.6821 24.9539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48815000 PRESSURE: 48815500 75.1752 -113.009 357.152 -113.009 -141.078 93.6204 357.152 93.6204 697.71 GPRESSURE: 48815500 293.338 -195.655 339.902 -21.5042 -47.1602 159.521 299.787 -3.9191 430.414 PRESSAVG: 48815500 -63.7223 27.6035 -23.1489 27.6035 54.7109 11.1027 -23.1489 11.1027 26.57 GPRESSAVG: 48815500 -63.4186 26.1552 -21.9447 26.9875 52.9274 11.1471 -23.2435 12.7194 26.4909 TIMING: 48815500 CPU: 68451.8, 0.0088663/step Wall: 68451.8, 0.0088663/step, 2.91726 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48815500 1908.8935 10361.1620 6887.7222 89.7818 -67651.1702 -679.1922 0.0000 0.0000 22115.4711 -26967.3318 312.5249 -49082.8029 -26789.0153 313.3453 210.6025 225.5306 311254.9337 5.8528 5.3333 PRESSURE: 48816000 -566.7 -74.2743 -74.1788 -74.2743 172.938 -143.001 -74.1788 -143.001 -628.314 GPRESSURE: 48816000 -533.031 -159.485 -138.601 107.737 135.705 -178.104 -11.0701 -180.23 -558.747 PRESSAVG: 48816000 -63.3883 17.9965 -1.56341 17.9965 103.537 -17.6722 -1.56341 -17.6722 14.8875 GPRESSAVG: 48816000 -63.4126 17.7137 -3.78261 17.3435 102.673 -18.1273 -1.96705 -16.0368 14.9495 TIMING: 48816000 CPU: 68456.2, 0.00888659/step Wall: 68456.2, 0.00888659/step, 2.9227 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48816000 1848.9288 10399.4763 6870.9706 74.8997 -67632.1072 -614.1475 0.0000 0.0000 21926.6486 -27125.3307 309.8565 -49051.9793 -26957.6809 310.6058 -340.6921 -318.6911 311560.9111 18.3455 18.0700 PRESSURE: 48816500 786.56 182.948 -16.6278 182.948 997.815 105.946 -16.6278 105.946 952.255 GPRESSURE: 48816500 824.152 112.356 -1.62168 105.042 1046.28 91.4796 74.722 342.613 966.019 PRESSAVG: 48816500 2.63773 -6.4763 16.2058 -6.4763 -2.07157 -74.2758 16.2058 -74.2758 20.2336 GPRESSAVG: 48816500 3.00298 -7.69139 17.9553 -5.27956 -0.551271 -73.032 16.8471 -75.2034 22.1041 TIMING: 48816500 CPU: 68460.7, 0.00886665/step Wall: 68460.7, 0.00886665/step, 2.91491 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48816500 1860.2833 10395.2828 6880.8696 89.7057 -68069.2529 -360.2259 0.0000 0.0000 21973.1333 -27230.2041 310.5134 -49203.3374 -27060.9265 310.1884 912.2099 945.4847 310780.9822 6.9333 8.1853 LDB: ============= START OF LOAD BALANCING ============== 68462.6 LDB: ============== END OF LOAD BALANCING =============== 68462.6 LDB: =============== DONE WITH MIGRATION ================ 68462.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68463 LDB: Largest compute 2561 load 0.040980 is 13.7% of average load 0.298718 LDB: Average compute 0.011328 is 3.8% of average load 0.298718 LDB: TIME 68463 LOAD: AVG 0.298718 MAX 0.324109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68463 LOAD: AVG 0.298718 MAX 0.324109 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68463 LOAD: AVG 0.298718 MAX 0.316378 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68463 LDB: =============== DONE WITH MIGRATION ================ 68463 Info: useSync: 1 useProxySync: 0 PRESSURE: 48817000 -86.5986 117.006 367.342 117.006 -114.285 38.2694 367.342 38.2694 254.92 GPRESSURE: 48817000 -78.1955 46.8955 453.015 218.185 -107.995 -39.2641 281.456 -84.3921 364.445 PRESSAVG: 48817000 34.7886 -28.8637 -10.6527 -28.8637 -48.2483 7.74597 -10.6527 7.74597 -4.87796 GPRESSAVG: 48817000 35.3333 -26.7088 -10.8916 -27.9817 -47.0069 8.04684 -11.1667 8.95092 -5.44562 TIMING: 48817000 CPU: 68465.1, 0.0089041/step Wall: 68465.1, 0.0089041/step, 2.92599 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48817000 1863.6213 10343.6607 6855.3897 86.4484 -67837.2058 -720.2193 0.0000 0.0000 21779.8306 -27628.4744 307.7818 -49408.3050 -27469.6041 309.6981 18.0120 59.4184 311641.3749 -6.1126 -5.7064 PRESSURE: 48817500 -66.7015 -191.905 -162.212 -191.905 -351.937 -138.405 -162.212 -138.405 106.157 GPRESSURE: 48817500 -52.5272 -56.208 -15.3478 -76.6056 -202.868 -169.818 -120.735 -23.1827 110.124 PRESSAVG: 48817500 -60.8943 -20.0148 -32.0646 -20.0148 -7.23918 -6.61506 -32.0646 -6.61506 5.83812 GPRESSAVG: 48817500 -58.3008 -18.8284 -31.1621 -21.0241 -8.00813 -5.96967 -33.423 -6.28414 4.863 TIMING: 48817500 CPU: 68469.6, 0.00886906/step Wall: 68469.6, 0.00886906/step, 2.91324 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48817500 1890.9586 10358.0362 6868.2724 84.0364 -67964.0047 -650.4440 0.0000 0.0000 21815.8742 -27597.2709 308.2911 -49413.1451 -27417.4783 308.1027 -104.1608 -48.4238 311106.9964 -20.7651 -20.4820 PRESSURE: 48818000 410.051 -170.398 -167.872 -170.398 660.262 -135.51 -167.872 -135.51 -292.272 GPRESSURE: 48818000 434.661 -121.381 -379.567 -198.37 577.757 -187.299 -39.5603 70.6521 -165.412 PRESSAVG: 48818000 -66.3446 -0.455353 -17.6242 -0.455353 66.009 -86.7659 -17.6242 -86.7659 -11.6383 GPRESSAVG: 48818000 -65.1985 -2.24686 -18.5054 -1.86761 65.5894 -89.6928 -16.6541 -84.5199 -12.1605 TIMING: 48818000 CPU: 68474, 0.00883463/step Wall: 68474, 0.00883463/step, 2.9007 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48818000 1949.9601 10199.3431 6813.8789 83.6415 -68067.4803 -540.7622 0.0000 0.0000 21871.7645 -27689.6544 309.0809 -49561.4189 -27516.6710 308.5925 259.3470 282.3353 310211.7427 -3.9913 -3.9232 LDB: ============= START OF LOAD BALANCING ============== 68476.8 LDB: ============== END OF LOAD BALANCING =============== 68476.8 LDB: =============== DONE WITH MIGRATION ================ 68476.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68477.2 LDB: Largest compute 280 load 0.042080 is 14.0% of average load 0.300375 LDB: Average compute 0.011366 is 3.8% of average load 0.300375 LDB: TIME 68477.2 LOAD: AVG 0.300375 MAX 0.323115 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68477.2 LOAD: AVG 0.300375 MAX 0.323115 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68477.2 LOAD: AVG 0.300375 MAX 0.317624 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68477.2 LDB: =============== DONE WITH MIGRATION ================ 68477.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48818500 -250.797 -63.1886 -265.576 -63.1886 265.21 231.228 -265.576 231.228 -140.263 GPRESSURE: 48818500 -103.921 -186.694 -297.606 -95.5068 22.6192 374.788 -238.796 277.616 -65.6745 PRESSAVG: 48818500 -78.1592 0.0223249 -35.4282 0.0223249 84.3036 -16.5735 -35.4282 -16.5735 -45.7361 GPRESSAVG: 48818500 -76.7113 -3.143 -34.4796 2.0967 82.5817 -14.4969 -39.0001 -18.4758 -44.7162 TIMING: 48818500 CPU: 68478.4, 0.00885822/step Wall: 68478.4, 0.00885821/step, 2.90722 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48818500 1868.2056 10339.5385 6885.2987 76.2764 -67981.0572 -604.9759 0.0000 0.0000 21913.2213 -27503.4926 309.6668 -49416.7139 -27323.5038 308.5332 -41.9500 -48.9922 311630.6557 -13.1972 -12.9486 PRESSURE: 48819000 200.737 73.0219 -64.2142 73.0219 311.081 -293.291 -64.2142 -293.291 -919.336 GPRESSURE: 48819000 82.2705 149.628 -232.832 76.5418 310.159 -377.835 19.8299 -258.54 -823.394 PRESSAVG: 48819000 -50.0821 -25.433 -0.927727 -25.433 20.1164 -67.5968 -0.927727 -67.5968 2.33988 GPRESSAVG: 48819000 -49.9513 -23.2541 -2.5439 -25.0636 20.6 -68.9068 2.13349 -67.4003 2.53827 TIMING: 48819000 CPU: 68482.9, 0.0088735/step Wall: 68482.9, 0.0088735/step, 2.911 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48819000 1863.4001 10273.8052 6897.4501 79.3018 -67787.7365 -582.1869 0.0000 0.0000 21889.1142 -27366.8519 309.3261 -49255.9661 -27180.9611 309.2873 -135.8395 -143.6548 311521.4203 -9.2086 -8.9377 PRESSURE: 48819500 -79.3517 277.777 -193.662 277.777 -408.996 -58.0032 -193.662 -58.0032 46.8101 GPRESSURE: 48819500 30.0673 260.478 -264.041 105.91 -440.181 47.8571 -179.255 74.825 -16.0999 PRESSAVG: 48819500 -42.4139 -37.6354 12.9256 -37.6354 49.776 -5.46087 12.9256 -5.46087 5.81799 GPRESSAVG: 48819500 -42.4346 -38.2371 14.0403 -37.8865 48.545 -5.54662 13.2101 -6.6128 6.08658 TIMING: 48819500 CPU: 68487.3, 0.00886775/step Wall: 68487.3, 0.00886775/step, 2.90788 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48819500 1810.7963 10435.3872 6897.0439 91.3228 -67776.3818 -706.2260 0.0000 0.0000 21891.2381 -27356.8197 309.3561 -49248.0578 -27193.7300 309.7078 -147.1792 -142.0711 310508.4219 4.3934 4.0657 LDB: ============= START OF LOAD BALANCING ============== 68491 LDB: ============== END OF LOAD BALANCING =============== 68491 LDB: =============== DONE WITH MIGRATION ================ 68491 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68491.4 LDB: Largest compute 280 load 0.041808 is 13.9% of average load 0.300623 LDB: Average compute 0.011367 is 3.8% of average load 0.300623 LDB: TIME 68491.4 LOAD: AVG 0.300623 MAX 0.32198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68491.4 LOAD: AVG 0.300623 MAX 0.32198 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68491.4 LOAD: AVG 0.300623 MAX 0.317422 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68491.4 LDB: =============== DONE WITH MIGRATION ================ 68491.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48820000 WRITING COORDINATES TO RESTART FILE AT STEP 48820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48820000 45.4087 -25.1329 57.6135 -25.1329 -224.923 -305.417 57.6135 -305.417 -108.987 GPRESSURE: 48820000 -91.1869 -70.8821 16.5356 89.1967 -97.2909 -383.738 127.993 -374.153 -88.7429 PRESSAVG: 48820000 17.1863 3.19837 2.74671 3.19837 22.2333 36.5048 2.74671 36.5048 2.0355 GPRESSAVG: 48820000 17.1259 2.59922 2.55454 1.55833 21.4157 36.3012 2.4793 35.7912 1.15661 TIMING: 48820000 CPU: 68491.7, 0.00891359/step Wall: 68491.7, 0.00891359/step, 2.92168 hours remaining, 3769.523438 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: 48820000 1834.7386 10308.7276 6891.8985 83.6064 -67868.1121 -616.0032 0.0000 0.0000 21812.1956 -27552.9486 308.2391 -49365.1442 -27372.9893 308.8441 -96.1674 -92.4069 311035.7360 13.8184 13.2327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48820000 PRESSURE: 48820500 -25.6653 516.447 223.1 516.447 299.154 224.278 223.1 224.278 518.723 GPRESSURE: 48820500 97.5184 404.94 276.105 378.246 326.265 347.901 -22.8674 71.1162 461.78 PRESSAVG: 48820500 -95.367 49.2059 -25.4615 49.2059 48.7091 -3.07162 -25.4615 -3.07162 -56.5361 GPRESSAVG: 48820500 -95.1432 48.6624 -24.3281 47.5707 48.4422 -3.08494 -25.7743 -1.45666 -56.6399 TIMING: 48820500 CPU: 68496.3, 0.00902138/step Wall: 68496.3, 0.00902138/step, 2.95576 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48820500 1841.4352 10304.6945 6807.8524 84.1289 -68107.7374 -398.4131 0.0000 0.0000 21848.4579 -27619.5817 308.7516 -49468.0395 -27454.8604 307.6693 264.0705 295.1879 310530.8613 -34.3980 -34.4470 PRESSURE: 48821000 -84.7632 133.489 -119.592 133.489 383.241 -80.4725 -119.592 -80.4725 126.194 GPRESSURE: 48821000 84.5077 170.446 68.88 44.9387 280.516 -21.5963 -156.915 22.9952 153.476 PRESSAVG: 48821000 -15.9485 10.231 -13.9792 10.231 81.9131 -45.2871 -13.9792 -45.2871 -3.77691 GPRESSAVG: 48821000 -15.8949 9.47108 -13.2467 13.6101 81.15 -47.4683 -14.166 -43.7712 -3.25366 TIMING: 48821000 CPU: 68500.7, 0.00887451/step Wall: 68500.7, 0.00887451/step, 2.9064 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48821000 1855.6053 10355.2114 6846.5969 93.9644 -67917.3819 -756.9359 0.0000 0.0000 21942.3528 -27580.5870 310.0785 -49522.9397 -27401.1997 309.0213 141.5571 172.8332 309908.3012 20.7292 20.6672 LDB: ============= START OF LOAD BALANCING ============== 68505.3 LDB: ============== END OF LOAD BALANCING =============== 68505.3 LDB: =============== DONE WITH MIGRATION ================ 68505.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68505.6 LDB: Largest compute 280 load 0.042253 is 14.0% of average load 0.300922 LDB: Average compute 0.011393 is 3.8% of average load 0.300922 LDB: TIME 68505.7 LOAD: AVG 0.300922 MAX 0.321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68505.7 LOAD: AVG 0.300922 MAX 0.321 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68505.7 LOAD: AVG 0.300922 MAX 0.318758 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68505.7 LDB: =============== DONE WITH MIGRATION ================ 68505.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48821500 122.303 176.146 -16.6496 176.146 535.062 159.414 -16.6496 159.414 -1090.87 GPRESSURE: 48821500 148.626 203.918 -34.4022 145.616 589.483 55.7411 -124.112 278.402 -1136.01 PRESSAVG: 48821500 -45.1929 -13.5705 -20.1201 -13.5705 131.492 30.414 -20.1201 30.414 -14.5809 GPRESSAVG: 48821500 -46.3409 -12.9607 -22.1421 -14.9229 132.695 30.5843 -18.5577 28.0269 -17.2235 TIMING: 48821500 CPU: 68505.1, 0.00888818/step Wall: 68505.1, 0.00888818/step, 2.90965 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48821500 1879.2806 10280.0406 6913.7626 66.6580 -67283.3049 -965.3789 0.0000 0.0000 21945.0745 -27163.8675 310.1169 -49108.9420 -26992.0561 310.0492 -144.5030 -132.6343 311574.3926 23.9062 23.0435 PRESSURE: 48822000 -258.859 -66.821 158.055 -66.821 -477.038 -176.01 158.055 -176.01 236.258 GPRESSURE: 48822000 -244.93 -47.0657 216.297 30.268 -398.13 -111.313 120.941 -104.591 231.963 PRESSAVG: 48822000 -16.883 23.6912 -16.6799 23.6912 56.2043 47.3618 -16.6799 47.3618 1.63609 GPRESSAVG: 48822000 -17.9806 22.9121 -17.0873 24.1813 56.8305 48.2704 -17.128 48.3744 5.02914 TIMING: 48822000 CPU: 68509.6, 0.00890134/step Wall: 68509.6, 0.00890134/step, 2.91272 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48822000 1883.4773 10324.6356 6853.3964 78.4587 -67562.6520 -752.1022 0.0000 0.0000 22157.6978 -27017.0885 313.1216 -49174.7863 -26847.3311 310.7674 -166.5464 -137.0324 311877.8634 13.6525 14.6264 PRESSURE: 48822500 -38.9054 -206.224 -20.0679 -206.224 239.226 318.438 -20.0679 318.438 107.606 GPRESSURE: 48822500 -82.8964 -245.077 -156.58 -230.212 284.638 338.639 -20.4702 471.408 124.541 PRESSAVG: 48822500 -59.088 -33.6579 17.6769 -33.6579 46.333 70.465 17.6769 70.465 7.08042 GPRESSAVG: 48822500 -57.8393 -32.9794 17.3825 -35.4414 46.7525 69.591 17.5039 67.2663 6.39848 TIMING: 48822500 CPU: 68514, 0.00885026/step Wall: 68514, 0.00885026/step, 2.89477 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48822500 1880.3253 10182.8789 6861.2835 69.2963 -67720.0417 -564.5862 0.0000 0.0000 22027.0466 -27263.7973 311.2753 -49290.8439 -27094.8790 310.6500 102.6423 108.7609 311439.2338 -1.8915 -1.5628 LDB: ============= START OF LOAD BALANCING ============== 68519.5 LDB: ============== END OF LOAD BALANCING =============== 68519.5 LDB: =============== DONE WITH MIGRATION ================ 68519.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68519.8 LDB: Largest compute 280 load 0.046216 is 15.4% of average load 0.300318 LDB: Average compute 0.011343 is 3.8% of average load 0.300318 LDB: TIME 68519.9 LOAD: AVG 0.300318 MAX 0.32882 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68519.9 LOAD: AVG 0.300318 MAX 0.32882 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68519.9 LOAD: AVG 0.300318 MAX 0.318244 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68519.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68519.9 PRESSURE: 48823000 -453.176 50.476 94.7431 50.476 152.148 -59.5992 94.7431 -59.5992 133.463 GPRESSURE: 48823000 -309.031 -17.2749 229.765 -8.80369 41.2912 -77.6579 -56.6567 -184.056 208.547 PRESSAVG: 48823000 -103.027 29.8579 15.6581 29.8579 56.8408 -44.3118 15.6581 -44.3118 -7.63678 GPRESSAVG: 48823000 -103.764 31.5817 14.8626 30.2339 56.9852 -44.6103 13.011 -43.9854 -7.4286 TIMING: 48823000 CPU: 68518.5, 0.00888302/step Wall: 68518.5, 0.00888302/step, 2.90425 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48823000 1792.8987 10156.8403 6899.8843 86.9113 -67578.9077 -820.4135 0.0000 0.0000 21736.8306 -27725.9559 307.1741 -49462.7865 -27553.0889 308.8346 -55.8550 -19.7311 311788.2032 -17.9410 -18.0690 PRESSURE: 48823500 -99.6336 125.721 170.335 125.721 -620.607 253.692 170.335 253.692 565.58 GPRESSURE: 48823500 -21.9928 88.0007 331.189 223.876 -474.999 225.496 -10.5509 238.815 438.452 PRESSAVG: 48823500 -76.2237 46.7656 -51.3556 46.7656 18.9009 -5.47999 -51.3556 -5.47999 29.7894 GPRESSAVG: 48823500 -75.9206 47.0119 -51.9466 43.9673 17.694 -6.46624 -52.9357 -5.29774 29.0761 TIMING: 48823500 CPU: 68522.9, 0.00885231/step Wall: 68522.9, 0.00885231/step, 2.89299 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48823500 1810.5243 10368.3584 6890.3848 85.9080 -67768.1853 -655.4488 0.0000 0.0000 21786.2397 -27482.2191 307.8724 -49268.4587 -27308.3570 308.4624 -51.5536 -19.5135 312494.4763 -9.1778 -9.7168 PRESSURE: 48824000 276.552 -97.8764 73.3086 -97.8764 -296.401 -307.428 73.3086 -307.428 55.1148 GPRESSURE: 48824000 353.408 35.4095 111.749 -171.932 -464.399 -243.988 -6.45563 -121.408 234.714 PRESSAVG: 48824000 -26.4719 21.201 29.1937 21.201 63.6756 9.87261 29.1937 9.87261 42.7046 GPRESSAVG: 48824000 -27.7021 19.672 31.7342 21.7047 63.4423 10.4297 28.0384 12.5715 42.4426 TIMING: 48824000 CPU: 68527.3, 0.00886736/step Wall: 68527.3, 0.00886736/step, 2.89667 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48824000 1851.8364 10373.8786 6884.7109 95.4974 -67942.4364 -620.3000 0.0000 0.0000 21988.8464 -27367.9666 310.7355 -49356.8130 -27202.4539 309.1066 11.7550 41.2411 309495.7891 26.6361 26.0609 PRESSURE: 48824500 -144.687 334.445 425.635 334.445 -74.7106 372.752 425.635 372.752 154.839 GPRESSURE: 48824500 -210.956 412.692 334.93 7.65416 -19.4114 240.522 151.885 510.889 193.758 PRESSAVG: 48824500 -61.9155 21.9537 -13.7349 21.9537 94.3079 30.6532 -13.7349 30.6532 30.6524 GPRESSAVG: 48824500 -63.0998 22.9234 -17.1098 21.0564 93.7526 30.5013 -13.6211 29.6786 28.7637 TIMING: 48824500 CPU: 68531.8, 0.00895832/step Wall: 68531.8, 0.00895832/step, 2.92514 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48824500 1882.4115 10354.6431 6839.1000 76.0283 -67709.3464 -776.1567 0.0000 0.0000 21635.3795 -27697.9408 305.7405 -49333.3203 -27534.3811 308.3353 -21.5194 -12.2032 310477.8266 21.0149 19.8055 LDB: ============= START OF LOAD BALANCING ============== 68533.7 LDB: ============== END OF LOAD BALANCING =============== 68533.7 LDB: =============== DONE WITH MIGRATION ================ 68533.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68534.1 LDB: Largest compute 280 load 0.041456 is 13.7% of average load 0.302153 LDB: Average compute 0.011405 is 3.8% of average load 0.302153 LDB: TIME 68534.1 LOAD: AVG 0.302153 MAX 0.326936 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68534.1 LOAD: AVG 0.302153 MAX 0.326936 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68534.1 LOAD: AVG 0.302153 MAX 0.319895 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68534.1 LDB: =============== DONE WITH MIGRATION ================ 68534.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48825000 -562.702 -128.376 25.6021 -128.376 -160.229 278.255 25.6021 278.255 -418.15 GPRESSURE: 48825000 -602.753 -46.6359 115.945 -283.141 -259.217 189.436 16.4895 494.635 -261.236 PRESSAVG: 48825000 -49.2058 0.063385 -39.5155 0.063385 54.7113 75.8447 -39.5155 75.8447 11.82 GPRESSAVG: 48825000 -48.2067 -1.34519 -38.5728 1.17011 55.9258 74.9289 -41.3229 76.1466 12.3834 TIMING: 48825000 CPU: 68536.3, 0.00894172/step Wall: 68536.3, 0.00894172/step, 2.91848 hours remaining, 3769.523438 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: 48825000 1886.1376 10329.4564 6862.6037 91.3750 -67773.8921 -808.2960 0.0000 0.0000 21876.8812 -27535.7343 309.1533 -49412.6155 -27363.1936 308.0847 -380.3601 -374.4021 311180.1937 5.7752 6.7008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48825000 WRITING COORDINATES TO DCD FILE AT STEP 48825000 WRITING COORDINATES TO RESTART FILE AT STEP 48825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48825500 -27.4728 196.815 172.75 196.815 -723.435 -20.7963 172.75 -20.7963 -223.391 GPRESSURE: 48825500 27.1681 154.036 225.016 52.7483 -685.679 -315.376 172.993 -284.515 -370.005 PRESSAVG: 48825500 -23.3488 -5.40917 32.0897 -5.40917 5.95661 56.8154 32.0897 56.8154 -3.27837 GPRESSAVG: 48825500 -22.4553 -4.54151 31.3135 -6.63792 6.28359 56.5003 32.6518 54.4719 -4.00792 TIMING: 48825500 CPU: 68540.7, 0.00892324/step Wall: 68540.7, 0.00892324/step, 2.91121 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48825500 1862.8502 10374.8393 6888.2788 77.0086 -67931.0022 -702.7643 0.0000 0.0000 22042.3320 -27388.4577 311.4913 -49430.7896 -27207.6262 309.7061 -324.7665 -342.8383 310437.5730 -6.8902 -6.7266 PRESSURE: 48826000 -194.813 148.81 -41.4852 148.81 261.554 234.536 -41.4852 234.536 59.8279 GPRESSURE: 48826000 -353.734 134.427 -145.443 -31.4046 426.822 150.995 -52.0195 223.398 -1.44261 PRESSAVG: 48826000 -43.7189 -3.01779 -18.4705 -3.01779 20.3843 16.1006 -18.4705 16.1006 -28.4607 GPRESSAVG: 48826000 -43.2282 -3.88932 -16.9187 -2.72978 20.6353 15.5765 -19.025 16.2508 -27.0921 TIMING: 48826000 CPU: 68545.2, 0.00890154/step Wall: 68545.2, 0.00890154/step, 2.90289 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48826000 1885.6484 10264.2195 6925.8581 81.7019 -67759.7645 -669.9012 0.0000 0.0000 21817.7302 -27454.5076 308.3174 -49272.2378 -27282.0798 309.6361 42.1895 23.8819 309836.2469 -17.2651 -16.5617 LDB: ============= START OF LOAD BALANCING ============== 68548 LDB: ============== END OF LOAD BALANCING =============== 68548 LDB: =============== DONE WITH MIGRATION ================ 68548 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68548.4 LDB: Largest compute 280 load 0.043016 is 14.3% of average load 0.301039 LDB: Average compute 0.011399 is 3.8% of average load 0.301039 LDB: TIME 68548.4 LOAD: AVG 0.301039 MAX 0.328965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68548.4 LOAD: AVG 0.301039 MAX 0.328965 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68548.4 LOAD: AVG 0.301039 MAX 0.318812 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68548.4 LDB: =============== DONE WITH MIGRATION ================ 68548.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48826500 264.795 -154.644 30.2995 -154.644 442.592 -56.8346 30.2995 -56.8346 -148.714 GPRESSURE: 48826500 225.721 -154.93 -91.9319 -256.982 251.296 -56.0046 176.239 -37.1921 147.668 PRESSAVG: 48826500 -39.058 22.8596 -34.2572 22.8596 53.8573 23.7119 -34.2572 23.7119 2.96984 GPRESSAVG: 48826500 -36.9515 23.1249 -33.3443 21.0464 54.4788 21.9749 -32.9015 22.9929 3.5568 TIMING: 48826500 CPU: 68549.6, 0.00894092/step Wall: 68549.6, 0.00894092/step, 2.91449 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48826500 1843.1280 10268.9612 6821.4558 83.4231 -67913.8452 -688.0411 0.0000 0.0000 21967.8818 -27617.0365 310.4392 -49584.9183 -27441.8530 308.9888 186.2243 208.2283 310099.2144 5.9230 7.0280 PRESSURE: 48827000 594.035 22.2133 124.978 22.2133 181.475 -246.856 124.978 -246.856 303.931 GPRESSURE: 48827000 600.93 -28.7395 -57.7167 21.0543 188.027 -282.264 231.284 -151.317 377.814 PRESSAVG: 48827000 -46.1412 8.94109 62.4629 8.94109 -12.8241 -26.7074 62.4629 -26.7074 -2.66387 GPRESSAVG: 48827000 -48.6182 9.94395 61.9014 10.49 -11.5347 -27.184 61.5018 -25.858 -1.84295 TIMING: 48827000 CPU: 68554.1, 0.00883978/step Wall: 68554.1, 0.00883978/step, 2.8803 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48827000 1828.8776 10307.0937 6845.1096 95.3502 -67979.0198 -489.8571 0.0000 0.0000 22117.3872 -27275.0586 312.5520 -49392.4458 -27107.3071 309.1217 359.8138 388.9237 309183.0031 -20.5430 -20.6653 PRESSURE: 48827500 -246.471 -634.253 306.89 -634.253 -238.891 -90.9665 306.89 -90.9665 -188.139 GPRESSURE: 48827500 -277.181 -548.302 88.9797 -630.452 -301.133 -112.332 336.72 26.063 -24.8884 PRESSAVG: 48827500 14.1284 -8.64106 0.0206604 -8.64106 -18.5555 -28.2204 0.0206604 -28.2204 -0.0913288 GPRESSAVG: 48827500 13.7367 -10.8541 0.0467323 -7.88455 -20.1491 -27.2513 -1.38039 -29.6635 0.0745427 TIMING: 48827500 CPU: 68558.5, 0.00881591/step Wall: 68558.5, 0.00881591/step, 2.87129 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48827500 1921.2230 10253.1572 6899.8511 85.0682 -67677.9229 -755.4418 0.0000 0.0000 21980.1244 -27293.9408 310.6122 -49274.0652 -27123.7839 310.2079 -224.4999 -201.0675 310602.2029 -1.5062 -2.1126 LDB: ============= START OF LOAD BALANCING ============== 68562.2 LDB: ============== END OF LOAD BALANCING =============== 68562.2 LDB: =============== DONE WITH MIGRATION ================ 68562.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68562.6 LDB: Largest compute 280 load 0.044551 is 14.8% of average load 0.301123 LDB: Average compute 0.011368 is 3.8% of average load 0.301123 LDB: TIME 68562.6 LOAD: AVG 0.301123 MAX 0.323072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68562.6 LOAD: AVG 0.301123 MAX 0.323072 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68562.6 LOAD: AVG 0.301123 MAX 0.31889 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68562.6 LDB: =============== DONE WITH MIGRATION ================ 68562.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48828000 196.207 284.494 -108.801 284.494 178.613 87.6368 -108.801 87.6368 129.801 GPRESSURE: 48828000 195.833 167.863 -96.6396 384.689 163.354 -171.802 -67.4827 117.49 80.3539 PRESSAVG: 48828000 -15.8787 9.09337 40.1491 9.09337 -4.9503 -26.7467 40.1491 -26.7467 -6.18286 GPRESSAVG: 48828000 -14.7533 7.73362 39.2879 9.15669 -5.54829 -29.5409 39.7753 -28.4778 -4.99765 TIMING: 48828000 CPU: 68562.9, 0.00891702/step Wall: 68562.9, 0.00891702/step, 2.90299 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48828000 1841.9270 10194.1593 6924.6357 85.0705 -67917.2846 -591.2013 0.0000 0.0000 21959.1199 -27503.5735 310.3154 -49462.6934 -27325.2535 309.7521 168.2071 146.5137 310402.7005 -9.0040 -8.4331 PRESSURE: 48828500 365.891 194.501 156.063 194.501 -12.5414 -491.554 156.063 -491.554 305.709 GPRESSURE: 48828500 258.481 190.597 250.611 240.1 43.963 -576.453 291.827 -200.166 395.767 PRESSAVG: 48828500 -32.8693 44.0597 27.4616 44.0597 31.1239 8.11634 27.4616 8.11634 5.79427 GPRESSAVG: 48828500 -31.7246 44.4931 26.4731 43.7961 31.4289 7.9166 27.7863 7.89396 6.30401 TIMING: 48828500 CPU: 68567.3, 0.00883145/step Wall: 68567.3, 0.00883145/step, 2.8739 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48828500 1873.5931 10317.1735 6938.1261 76.4774 -68269.6045 -445.6733 0.0000 0.0000 21962.4431 -27547.4646 310.3624 -49509.9077 -27377.1635 308.5782 219.6863 232.7370 311499.0903 1.3496 2.0028 PRESSURE: 48829000 -267.472 8.17856 22.0982 8.17856 -930.349 -158.909 22.0982 -158.909 229.667 GPRESSURE: 48829000 -307.442 74.9107 63.6357 108.039 -851.04 -235.55 -150.213 66.4839 197.486 PRESSAVG: 48829000 -21.6677 15.1259 76.0291 15.1259 5.62745 44.3591 76.0291 44.3591 -12.2301 GPRESSAVG: 48829000 -22.0725 16.005 75.8005 17.6418 4.00526 45.6405 74.4255 46.1141 -12.2028 TIMING: 48829000 CPU: 68571.7, 0.00876802/step Wall: 68571.7, 0.00876802/step, 2.85204 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48829000 1830.0328 10289.3806 6901.4070 79.6315 -67866.1764 -530.9207 0.0000 0.0000 21675.7582 -27620.8870 306.3111 -49296.6452 -27450.9803 308.9701 -322.7181 -320.3321 311539.6319 -9.4234 -10.0900 LDB: ============= START OF LOAD BALANCING ============== 68576.3 LDB: ============== END OF LOAD BALANCING =============== 68576.3 LDB: =============== DONE WITH MIGRATION ================ 68576.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68576.7 LDB: Largest compute 280 load 0.044245 is 14.7% of average load 0.300266 LDB: Average compute 0.011374 is 3.8% of average load 0.300266 LDB: TIME 68576.7 LOAD: AVG 0.300266 MAX 0.322138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68576.7 LOAD: AVG 0.300266 MAX 0.322138 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68576.7 LOAD: AVG 0.300266 MAX 0.317485 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68576.7 LDB: =============== DONE WITH MIGRATION ================ 68576.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48829500 6.14198 191.902 184.349 191.902 -25.3665 -236.611 184.349 -236.611 380.285 GPRESSURE: 48829500 -160.626 330.472 118.474 134.154 83.3227 -290.75 112.988 -111.346 504.965 PRESSAVG: 48829500 7.42461 -7.45466 51.9906 -7.45466 -19.9357 29.9177 51.9906 29.9177 -5.71699 GPRESSAVG: 48829500 7.17089 -6.00552 51.6794 -7.73516 -21.4012 29.7514 52.2402 29.2701 -5.14611 TIMING: 48829500 CPU: 68576.1, 0.00881982/step Wall: 68576.1, 0.00881982/step, 2.86767 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48829500 1830.2690 10291.6440 6889.5020 91.0411 -67825.0010 -619.2855 0.0000 0.0000 21809.4850 -27532.3453 308.2008 -49341.8303 -27347.3700 308.8079 120.3535 142.5540 310034.9072 -6.0760 -6.4588 WRITING COORDINATES TO DCD FILE AT STEP 48830000 WRITING COORDINATES TO RESTART FILE AT STEP 48830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48830000 -186.4 -177.439 -142.848 -177.439 -689.885 474.337 -142.848 474.337 -679.696 GPRESSURE: 48830000 -257.935 -143.495 -46.8549 -211.238 -678.122 623.887 -95.534 560.628 -515.761 PRESSAVG: 48830000 88.0118 23.1204 4.79497 23.1204 -30.2197 30.1867 4.79497 30.1867 -0.585364 GPRESSAVG: 48830000 86.1627 23.9644 5.08922 24.748 -28.0091 30.0462 4.73396 30.1508 -0.180968 TIMING: 48830000 CPU: 68580.6, 0.00888893/step Wall: 68580.6, 0.00888893/step, 2.8889 hours remaining, 3769.523438 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: 48830000 1839.5234 10273.5440 6877.9188 74.4654 -67619.9139 -744.1700 0.0000 0.0000 21689.8127 -27608.8197 306.5097 -49298.6325 -27441.0971 308.1070 -518.6602 -483.9393 312762.1037 19.0689 19.3242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48830000 PRESSURE: 48830500 215.728 176.429 -783.598 176.429 -732.668 -54.7359 -783.598 -54.7359 -180.304 GPRESSURE: 48830500 197.398 240.201 -757.242 135.331 -659.768 -108.895 -524.866 -9.24029 -182.085 PRESSAVG: 48830500 41.3627 -13.988 33.2194 -13.988 -11.8262 36.7392 33.2194 36.7392 3.69483 GPRESSAVG: 48830500 44.0553 -16.359 33.9188 -11.6511 -11.172 38.0386 32.8582 39.3883 0.618623 TIMING: 48830500 CPU: 68585, 0.00881627/step Wall: 68585, 0.00881627/step, 2.86406 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48830500 1861.2742 10337.5859 6920.9752 83.9884 -67595.3312 -830.4391 0.0000 0.0000 21899.3766 -27322.5699 309.4711 -49221.9465 -27153.5892 308.5049 -232.4147 -214.8181 311463.2526 11.0771 11.1673 LDB: ============= START OF LOAD BALANCING ============== 68590.5 LDB: ============== END OF LOAD BALANCING =============== 68590.5 LDB: =============== DONE WITH MIGRATION ================ 68590.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68590.8 LDB: Largest compute 2540 load 0.040872 is 13.6% of average load 0.299771 LDB: Average compute 0.011373 is 3.8% of average load 0.299771 LDB: TIME 68590.8 LOAD: AVG 0.299771 MAX 0.320607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68590.9 LOAD: AVG 0.299771 MAX 0.320607 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68590.9 LOAD: AVG 0.299771 MAX 0.317749 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68590.9 LDB: =============== DONE WITH MIGRATION ================ 68590.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48831000 -433.973 -179.817 44.3293 -179.817 -269.595 -195.746 44.3293 -195.746 -639.693 GPRESSURE: 48831000 -350.611 -398.659 12.65 -99.9157 -370.289 71.6526 5.30853 -346.024 -579.572 PRESSAVG: 48831000 -14.5793 -4.4322 13.1989 -4.4322 0.514452 -19.3346 13.1989 -19.3346 13.4755 GPRESSAVG: 48831000 -14.6753 -3.84807 11.4729 -3.71137 -0.51208 -18.575 12.8026 -18.9119 14.8868 TIMING: 48831000 CPU: 68589.4, 0.00890557/step Wall: 68589.4, 0.00890557/step, 2.89184 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48831000 1818.9132 10377.0112 6927.8491 75.5445 -67610.4562 -813.9805 0.0000 0.0000 21985.0570 -27240.0616 310.6819 -49225.1186 -27077.7700 309.5833 -447.7535 -433.4905 310648.9760 -0.1965 -0.1002 PRESSURE: 48831500 709.295 -55.8805 -251.968 -55.8805 47.4442 180.904 -251.968 180.904 -443.824 GPRESSURE: 48831500 690.406 35.503 -57.2763 -94.8878 58.4377 333.935 -375.541 -16.5707 -362.849 PRESSAVG: 48831500 -63.9826 69.3062 8.17322 69.3062 51.1477 8.44669 8.17322 8.44669 36.1861 GPRESSAVG: 48831500 -61.8579 71.9057 8.73866 71.4469 50.5019 8.99042 8.71871 6.19693 36.8741 TIMING: 48831500 CPU: 68593.9, 0.00884248/step Wall: 68593.9, 0.00884248/step, 2.87012 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48831500 1821.5110 10563.9281 6931.6646 74.2929 -67819.5374 -641.8357 0.0000 0.0000 21784.0415 -27285.9349 307.8413 -49069.9764 -27127.2217 309.9939 104.3051 128.6650 310270.2637 7.7838 8.5060 PRESSURE: 48832000 -665.353 -411.787 -407.701 -411.787 326.644 -135.125 -407.701 -135.125 -149.318 GPRESSURE: 48832000 -487.193 -306.753 -339.483 -469.669 256.386 -102.698 -448.159 -298.323 -146.711 PRESSAVG: 48832000 -12.8864 38.0276 -25.418 38.0276 63.7746 29.3287 -25.418 29.3287 -22.9308 GPRESSAVG: 48832000 -12.919 39.5565 -25.2777 34.746 62.7005 31.0681 -25.8605 29.5945 -20.3276 TIMING: 48832000 CPU: 68598.3, 0.00881143/step Wall: 68598.3, 0.00881142/step, 2.85882 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48832000 1848.4208 10304.6895 6917.0668 84.8831 -67693.8097 -706.3255 0.0000 0.0000 22074.1101 -27170.9650 311.9404 -49245.0750 -26991.9335 310.2665 -162.6757 -125.8391 310450.1228 9.3191 9.8180 PRESSURE: 48832500 13.2957 45.8896 -3.05576 45.8896 -63.8217 277.249 -3.05576 277.249 544.329 GPRESSURE: 48832500 -4.08251 12.8189 -139.068 -19.7875 130.427 219.464 200.832 341.573 408.99 PRESSAVG: 48832500 10.0394 -38.1063 43.503 -38.1063 3.0629 31.5172 43.503 31.5172 54.9753 GPRESSAVG: 48832500 8.16086 -38.3462 44.2648 -39.6585 2.24565 32.4003 42.7871 32.7776 54.3355 TIMING: 48832500 CPU: 68602.7, 0.00884565/step Wall: 68602.7, 0.00884566/step, 2.8687 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48832500 1895.1672 10389.0674 6916.6307 90.1155 -67506.9556 -715.5152 0.0000 0.0000 21871.8110 -27059.6790 309.0816 -48931.4899 -26886.2095 310.8227 164.6010 178.4447 311354.6576 22.6926 21.5807 LDB: ============= START OF LOAD BALANCING ============== 68604.6 LDB: ============== END OF LOAD BALANCING =============== 68604.6 LDB: =============== DONE WITH MIGRATION ================ 68604.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68605 LDB: Largest compute 280 load 0.041661 is 13.9% of average load 0.299977 LDB: Average compute 0.011382 is 3.8% of average load 0.299977 LDB: TIME 68605 LOAD: AVG 0.299977 MAX 0.322086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68605 LOAD: AVG 0.299977 MAX 0.322086 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68605 LOAD: AVG 0.299977 MAX 0.317365 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68605 LDB: =============== DONE WITH MIGRATION ================ 68605 Info: useSync: 1 useProxySync: 0 PRESSURE: 48833000 260.743 179.546 420.495 179.546 -291.513 -237.518 420.495 -237.518 -704.51 GPRESSURE: 48833000 145.715 -39.3041 152.452 244.503 -178.344 -199.656 326.177 -217.89 -672.658 PRESSAVG: 48833000 -34.4766 6.60756 69.9994 6.60756 38.0665 -29.3605 69.9994 -29.3605 -25.6278 GPRESSAVG: 48833000 -33.2814 2.6569 68.7979 7.48272 37.8308 -30.2591 70.5668 -29.4034 -26.3076 TIMING: 48833000 CPU: 68607.1, 0.00886317/step Wall: 68607.1, 0.00886317/step, 2.87314 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48833000 1860.4458 10364.7191 6923.7908 76.8923 -67345.6581 -835.9227 0.0000 0.0000 21847.0382 -27108.6946 308.7315 -48955.7328 -26939.5963 309.9986 -245.0934 -235.0953 311412.7847 -7.3460 -7.2527 PRESSURE: 48833500 5.72389 234.725 98.8805 234.725 -3.7044 -166.568 98.8805 -166.568 -294.029 GPRESSURE: 48833500 8.69823 377.233 -60.1873 226.388 53.2129 -2.88385 193.868 -205.957 -349.808 PRESSAVG: 48833500 -8.63563 23.8017 -26.2175 23.8017 -1.32646 2.63946 -26.2175 2.63946 -28.4228 GPRESSAVG: 48833500 -7.81416 23.2967 -25.5713 24.4099 -1.20084 2.1649 -25.0525 3.8693 -27.8369 TIMING: 48833500 CPU: 68611.6, 0.00886697/step Wall: 68611.6, 0.00886697/step, 2.87314 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48833500 1841.9810 10493.2049 6865.8418 74.6552 -67440.9939 -888.7675 0.0000 0.0000 21919.7019 -27134.3766 309.7584 -49054.0785 -26966.5404 310.5928 -97.3365 -95.9658 309754.4150 -12.7950 -12.2840 PRESSURE: 48834000 -541.256 -122.633 -25.3372 -122.633 11.6743 -213.759 -25.3372 -213.759 202.288 GPRESSURE: 48834000 -547.962 -309.137 34.7449 -187.287 21.0122 8.10484 39.7612 -90.849 307.688 PRESSAVG: 48834000 -117.055 22.9621 35.5583 22.9621 111.231 -6.97864 35.5583 -6.97864 6.12983 GPRESSAVG: 48834000 -117.575 24.4643 35.8393 24.8109 112.925 -6.2627 34.0723 -8.68904 5.26827 TIMING: 48834000 CPU: 68616, 0.00882965/step Wall: 68616, 0.00882965/step, 2.85982 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48834000 1907.9523 10260.3667 6905.4627 78.0519 -67551.8089 -656.5849 0.0000 0.0000 21955.2602 -27101.3000 310.2609 -49056.5602 -26923.9543 311.3366 -109.0979 -73.0871 311491.4465 0.1020 0.2063 LDB: ============= START OF LOAD BALANCING ============== 68618.8 LDB: ============== END OF LOAD BALANCING =============== 68618.8 LDB: =============== DONE WITH MIGRATION ================ 68618.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68619.1 LDB: Largest compute 2532 load 0.039150 is 13.0% of average load 0.300753 LDB: Average compute 0.011373 is 3.8% of average load 0.300753 LDB: TIME 68619.2 LOAD: AVG 0.300753 MAX 0.321156 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68619.2 LOAD: AVG 0.300753 MAX 0.321156 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68619.2 LOAD: AVG 0.300753 MAX 0.317647 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68619.2 LDB: =============== DONE WITH MIGRATION ================ 68619.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48834500 -648.804 235.145 -0.224654 235.145 -74.9476 -193.728 -0.224654 -193.728 396.809 GPRESSURE: 48834500 -564.027 287.489 139.065 116.274 -58.1648 -302.791 -57.9773 -59.6593 377.707 PRESSAVG: 48834500 -92.2746 -18.898 36.1275 -18.898 69.4859 32.3404 36.1275 32.3404 -18.0836 GPRESSAVG: 48834500 -90.3051 -21.1668 36.3258 -19.8428 68.3527 29.9996 38.2832 33.1608 -19.3375 TIMING: 48834500 CPU: 68620.4, 0.00885479/step Wall: 68620.4, 0.00885479/step, 2.86674 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48834500 1875.4745 10413.1318 6934.0923 96.9034 -67624.0295 -729.0917 0.0000 0.0000 22126.4285 -26907.0908 312.6797 -49033.5193 -26732.5271 311.6790 -108.9808 -81.4949 309566.0885 -13.6241 -13.7633 PRESSURE: 48835000 -147.365 -130.046 112.21 -130.046 -478.938 -279.74 112.21 -279.74 -263.036 GPRESSURE: 48835000 -290.267 0.16176 40.8062 -55.632 -176.662 -534.881 73.8545 18.9732 -390.838 PRESSAVG: 48835000 -44.2692 13.7238 42.1145 13.7238 22.7347 -9.37419 42.1145 -9.37419 -21.2217 GPRESSAVG: 48835000 -45.2908 15.9892 41.5741 13.8446 22.6718 -10.314 42.898 -9.68902 -17.9311 TIMING: 48835000 CPU: 68624.8, 0.00881169/step Wall: 68624.8, 0.00881169/step, 2.85156 hours remaining, 3769.523438 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: 48835000 1940.4276 10507.6053 6901.0390 74.3013 -67676.4080 -645.3071 0.0000 0.0000 21833.9328 -27064.4091 308.5463 -48898.3419 -26899.7480 311.4143 -296.4462 -285.9223 310212.1944 -14.2521 -13.5167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48835000 WRITING COORDINATES TO DCD FILE AT STEP 48835000 WRITING COORDINATES TO RESTART FILE AT STEP 48835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48835500 120.872 -44.2518 15.0797 -44.2518 732.582 -67.1363 15.0797 -67.1363 87.2744 GPRESSURE: 48835500 143.834 -149.168 21.9411 18.5286 703.252 -87.8846 -68.0071 78.5155 110.314 PRESSAVG: 48835500 -35.6147 18.8862 7.56085 18.8862 -24.5064 -23.3092 7.56085 -23.3092 -22.387 GPRESSAVG: 48835500 -34.4227 14.4636 8.97022 18.807 -25.0171 -23.6845 5.67281 -22.0149 -21.5016 TIMING: 48835500 CPU: 68629.3, 0.00892802/step Wall: 68629.3, 0.00892801/step, 2.88796 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48835500 1862.0121 10332.8744 6894.9997 87.6533 -67915.7078 -563.7383 0.0000 0.0000 22021.6959 -27280.2107 311.1997 -49301.9066 -27103.4687 311.3234 313.5761 319.1332 309888.5157 -27.5027 -26.9805 LDB: ============= START OF LOAD BALANCING ============== 68633 LDB: ============== END OF LOAD BALANCING =============== 68633 LDB: =============== DONE WITH MIGRATION ================ 68633 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68633.4 LDB: Largest compute 2561 load 0.038329 is 12.7% of average load 0.301286 LDB: Average compute 0.011391 is 3.8% of average load 0.301286 LDB: TIME 68633.4 LOAD: AVG 0.301286 MAX 0.331682 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68633.4 LOAD: AVG 0.301286 MAX 0.331682 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68633.4 LOAD: AVG 0.301286 MAX 0.318809 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68633.4 LDB: =============== DONE WITH MIGRATION ================ 68633.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48836000 -133.71 -91.358 186.706 -91.358 -443.693 0.116347 186.706 0.116347 24.413 GPRESSURE: 48836000 26.2731 -96.0897 367.199 -120.592 -440.279 -162.849 60.1398 -27.6195 -111.302 PRESSAVG: 48836000 2.18882 6.00625 -0.096701 6.00625 -23.8694 -13.7632 -0.096701 -13.7632 1.18754 GPRESSAVG: 48836000 2.10323 6.80275 -3.13237 7.15115 -24.2573 -12.464 -1.26604 -15.73 2.80281 TIMING: 48836000 CPU: 68633.7, 0.00889487/step Wall: 68633.7, 0.00889487/step, 2.87601 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48836000 1901.2890 10457.4794 6827.3607 76.3039 -67622.4314 -791.0070 0.0000 0.0000 21763.4056 -27387.5998 307.5497 -49151.0053 -27209.7206 309.1431 -184.3301 -175.1029 309789.4987 -6.8310 -6.4504 PRESSURE: 48836500 19.2563 -105.055 -62.8396 -105.055 662.42 418.039 -62.8396 418.039 61.9328 GPRESSURE: 48836500 96.8007 13.4099 49.4775 -26.0532 710.868 526.745 0.349771 394.701 31.5978 PRESSAVG: 48836500 40.5286 10.9481 33.5707 10.9481 58.5141 -43.6507 33.5707 -43.6507 11.6911 GPRESSAVG: 48836500 41.6881 11.3706 34.5999 10.4619 57.608 -44.8937 31.8739 -45.193 12.2246 TIMING: 48836500 CPU: 68638.1, 0.00886092/step Wall: 68638.1, 0.00886092/step, 2.8638 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48836500 1795.6992 10330.0183 6888.2740 91.1868 -67530.8153 -804.9876 0.0000 0.0000 21940.3397 -27290.2849 310.0500 -49230.6246 -27116.9063 309.3508 247.8696 279.7553 309313.9840 36.9113 37.1735 PRESSURE: 48837000 163.873 126.277 -28.9205 126.277 -26.7778 220.284 -28.9205 220.284 -91.6845 GPRESSURE: 48837000 69.9671 10.7106 47.752 25.2722 158.307 277.782 183.714 226.544 -111.307 PRESSAVG: 48837000 -10.8517 -20.2114 68.0078 -20.2114 -16.0894 -18.4805 68.0078 -18.4805 10.6615 GPRESSAVG: 48837000 -13.2 -20.4467 69.2874 -21.704 -13.9462 -21.2175 68.3147 -16.5635 10.8539 TIMING: 48837000 CPU: 68642.6, 0.00888484/step Wall: 68642.6, 0.00888484/step, 2.8703 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48837000 1857.1069 10094.6130 6905.8596 86.0590 -67544.5985 -956.9625 0.0000 0.0000 21913.0372 -27644.8853 309.6642 -49557.9225 -27475.5682 308.7090 15.1368 38.9890 309306.5965 -5.4265 -5.4308 LDB: ============= START OF LOAD BALANCING ============== 68647.2 LDB: ============== END OF LOAD BALANCING =============== 68647.2 LDB: =============== DONE WITH MIGRATION ================ 68647.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68647.5 LDB: Largest compute 2462 load 0.039188 is 13.0% of average load 0.301149 LDB: Average compute 0.011379 is 3.8% of average load 0.301149 LDB: TIME 68647.5 LOAD: AVG 0.301149 MAX 0.320297 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68647.5 LOAD: AVG 0.301149 MAX 0.320297 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68647.5 LOAD: AVG 0.301149 MAX 0.318889 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68647.6 LDB: =============== DONE WITH MIGRATION ================ 68647.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48837500 -130.691 146.392 301.677 146.392 -114.7 -636.679 301.677 -636.679 188.158 GPRESSURE: 48837500 -264.042 33.2942 219.262 161.166 11.891 -689.957 131.536 -407.256 252.996 PRESSAVG: 48837500 -19.2023 -36.9447 16.2008 -36.9447 2.54921 -14.6558 16.2008 -14.6558 1.76851 GPRESSAVG: 48837500 -17.884 -38.215 17.76 -37.09 0.327939 -13.1022 16.1367 -15.0942 1.7115 TIMING: 48837500 CPU: 68647, 0.00888074/step Wall: 68647, 0.00888074/step, 2.86774 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48837500 1860.3861 10359.4013 6887.8342 84.2137 -67699.6830 -793.8972 0.0000 0.0000 21764.8198 -27536.9251 307.5697 -49301.7449 -27362.7419 307.5459 -19.0774 0.2818 310941.6464 -4.9615 -5.2815 PRESSURE: 48838000 -8.86586 480.955 86.4517 480.955 363.374 11.4678 86.4517 11.4678 54.1641 GPRESSURE: 48838000 -15.5887 380.735 80.4956 334.011 435.122 -187.256 -78.0944 83.4994 28.4299 PRESSAVG: 48838000 -46.5674 -47.739 50.2062 -47.739 24.4785 -50.3841 50.2062 -50.3841 -1.66491 GPRESSAVG: 48838000 -45.9616 -47.2283 49.0465 -46.2433 24.5315 -50.6869 51.8248 -50.5312 -2.77828 TIMING: 48838000 CPU: 68651.5, 0.00883631/step Wall: 68651.5, 0.00883631/step, 2.85217 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48838000 1924.0505 10164.0032 6893.1026 70.4133 -67659.6979 -643.6198 0.0000 0.0000 21838.0410 -27413.7071 308.6044 -49251.7481 -27248.9965 307.9798 136.2239 149.3212 310411.1076 -7.9179 -8.0695 PRESSURE: 48838500 -456.673 399.362 32.6136 399.362 -549.23 -53.7812 32.6136 -53.7812 -789.534 GPRESSURE: 48838500 -453.214 115.571 225.348 514.175 -505.663 -172.196 -94.4637 -86.6112 -726.616 PRESSAVG: 48838500 -9.27852 -14.6537 -21.1323 -14.6537 30.2533 24.9196 -21.1323 24.9196 -28.4708 GPRESSAVG: 48838500 -6.76838 -16.3986 -22.727 -14.5187 31.0888 25.7106 -19.4762 28.8271 -28.7327 TIMING: 48838500 CPU: 68655.9, 0.00882879/step Wall: 68655.9, 0.00882879/step, 2.84851 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48838500 1853.4290 10248.8515 6921.8641 87.4493 -67530.1032 -801.3981 0.0000 0.0000 21932.0258 -27287.8815 309.9325 -49219.9073 -27110.5558 309.2987 -598.4787 -561.8311 310076.5113 -2.4987 -1.4708 LDB: ============= START OF LOAD BALANCING ============== 68661.4 LDB: ============== END OF LOAD BALANCING =============== 68661.4 LDB: =============== DONE WITH MIGRATION ================ 68661.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68661.7 LDB: Largest compute 280 load 0.039515 is 13.1% of average load 0.300746 LDB: Average compute 0.011425 is 3.8% of average load 0.300746 LDB: TIME 68661.7 LOAD: AVG 0.300746 MAX 0.325346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68661.7 LOAD: AVG 0.300746 MAX 0.325346 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68661.7 LOAD: AVG 0.300746 MAX 0.316876 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68661.7 LDB: =============== DONE WITH MIGRATION ================ 68661.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48839000 117.89 -99.5741 476.976 -99.5741 108.875 215.906 476.976 215.906 -271.27 GPRESSURE: 48839000 57.7658 -252.432 462.72 -189.793 241.999 276.827 433.542 140.433 -294.377 PRESSAVG: 48839000 28.8194 22.8647 2.0583 22.8647 40.1135 -16.1174 2.0583 -16.1174 25.3711 GPRESSAVG: 48839000 29.2058 21.8653 1.8545 22.3724 40.3559 -15.9057 2.81076 -17.3498 24.4992 TIMING: 48839000 CPU: 68660.3, 0.00892936/step Wall: 68660.3, 0.00892936/step, 2.87972 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48839000 1927.9667 10488.2543 6876.2238 71.9103 -67680.2858 -868.1236 0.0000 0.0000 22012.8033 -27171.2509 311.0740 -49184.0542 -26997.0959 310.4560 -14.8350 1.7961 309573.8442 31.4347 31.3536 PRESSURE: 48839500 -284.321 -91.2134 -219.082 -91.2134 -259.759 148.795 -219.082 148.795 -118.761 GPRESSURE: 48839500 -208.625 85.2 -307.536 -337.107 -268.62 -9.78115 -170.738 299.32 -34.7164 PRESSAVG: 48839500 42.295 6.6307 -27.1152 6.6307 -57.5265 57.8672 -27.1152 57.8672 14.9739 GPRESSAVG: 48839500 41.8683 10.0035 -26.5894 4.94554 -59.345 58.9198 -27.6152 54.3363 15.7966 TIMING: 48839500 CPU: 68664.8, 0.00894005/step Wall: 68664.8, 0.00894005/step, 2.88192 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48839500 1896.4753 10239.2760 6853.9132 78.9369 -67899.5420 -560.6261 0.0000 0.0000 22097.0985 -27294.4683 312.2653 -49391.5667 -27126.8783 310.5627 -220.9471 -170.6536 310245.4491 -0.0859 -0.5600 WRITING COORDINATES TO DCD FILE AT STEP 48840000 WRITING COORDINATES TO RESTART FILE AT STEP 48840000 FINISHED WRITING RESTART COORDINATES PRESSURE: 48840000 179.171 71.7084 -43.9364 71.7084 142.524 390.23 -43.9364 390.23 -39.0169 GPRESSURE: 48840000 344.414 83.945 66.0102 55.3847 -28.1678 228.99 136.087 218.983 31.8141 PRESSAVG: 48840000 -34.2699 -22.0492 6.48524 -22.0492 6.74737 29.282 6.48524 29.282 -5.61889 GPRESSAVG: 48840000 -33.3802 -22.153 7.13398 -19.6884 8.02173 30.036 10.667 29.9153 -4.10927 TIMING: 48840000 CPU: 68669.3, 0.00891043/step Wall: 68669.3, 0.00891043/step, 2.87114 hours remaining, 3769.523438 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: 48840000 1837.6631 10320.7633 6939.1075 81.9301 -67512.8374 -847.3781 0.0000 0.0000 21964.9238 -27215.8277 310.3974 -49180.7515 -27035.3439 310.5045 94.2259 116.0202 309270.3546 -11.0471 -9.8226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48840000 WRITING VELOCITIES TO RESTART FILE AT STEP 48840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48840500 101.668 239.606 -208.955 239.606 4.40461 -324.953 -208.955 -324.953 -16.0917 GPRESSURE: 48840500 143.216 176.837 -45.741 337.873 73.4648 -320.331 -197.337 -258.152 -90.1174 PRESSAVG: 48840500 -29.048 67.7853 30.0754 67.7853 49.1622 36.6059 30.0754 36.6059 6.77995 GPRESSAVG: 48840500 -29.3251 67.8839 32.1131 67.9864 49.7998 36.4207 26.2702 36.8847 6.59784 TIMING: 48840500 CPU: 68673.7, 0.00891082/step Wall: 68673.7, 0.00891082/step, 2.87003 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48840500 1846.8674 10449.5728 6957.2712 91.5600 -67469.3538 -920.0094 0.0000 0.0000 21969.4274 -27074.6644 310.4611 -49044.0918 -26906.1094 310.9563 29.9938 42.1879 309237.5488 8.9647 9.0242 LDB: ============= START OF LOAD BALANCING ============== 68675.7 LDB: ============== END OF LOAD BALANCING =============== 68675.7 LDB: =============== DONE WITH MIGRATION ================ 68675.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68676 LDB: Largest compute 121 load 0.039319 is 13.1% of average load 0.300280 LDB: Average compute 0.011416 is 3.8% of average load 0.300280 LDB: TIME 68676 LOAD: AVG 0.30028 MAX 0.322929 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68676 LOAD: AVG 0.30028 MAX 0.322929 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68676 LOAD: AVG 0.30028 MAX 0.31795 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68676 LDB: =============== DONE WITH MIGRATION ================ 68676 Info: useSync: 1 useProxySync: 0 PRESSURE: 48841000 -420.463 34.9656 146.847 34.9656 184.238 -570.149 146.847 -570.149 -780.502 GPRESSURE: 48841000 -321.57 -107.063 230.833 -141.724 133.841 -716.884 26.7439 -364.931 -772.168 PRESSAVG: 48841000 -46.6026 29.7322 33.9947 29.7322 -9.70313 -66.1065 33.9947 -66.1065 10.6069 GPRESSAVG: 48841000 -46.1993 31.4065 35.3257 27.8295 -8.96255 -66.1592 33.7297 -66.1761 11.2856 TIMING: 48841000 CPU: 68678.2, 0.00896678/step Wall: 68678.2, 0.00896678/step, 2.88681 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48841000 1884.4376 10337.4054 6900.9549 86.3093 -67533.5134 -812.2364 0.0000 0.0000 21975.3002 -27161.3425 310.5441 -49136.6427 -26988.8516 310.2352 -338.9091 -319.9657 310001.9764 -15.2329 -14.6254 PRESSURE: 48841500 22.9366 -335.703 7.07756 -335.703 -48.3991 172.73 7.07756 172.73 -29.8708 GPRESSURE: 48841500 60.2674 -176.631 -26.691 -453.032 -79.5593 49.4613 -102.735 132.67 63.1373 PRESSAVG: 48841500 1.91992 -10.5037 1.44122 -10.5037 5.81007 -84.747 1.44122 -84.747 2.39565 GPRESSAVG: 48841500 -1.16355 -10.1287 1.84897 -9.68931 6.02566 -85.4465 1.88162 -84.9408 2.83362 TIMING: 48841500 CPU: 68682.7, 0.0089516/step Wall: 68682.7, 0.00895159/step, 2.88067 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48841500 1928.5071 10394.4533 6893.2708 74.3061 -67894.0647 -656.8202 0.0000 0.0000 21873.8970 -27386.4508 309.1111 -49260.3478 -27218.4303 310.7359 -18.4444 14.6152 308519.8967 3.3752 2.5652 PRESSURE: 48842000 -33.291 198.151 367.018 198.151 106.06 -237.617 367.018 -237.617 -2.88988 GPRESSURE: 48842000 0.633883 117.216 342.488 171.112 229.926 -137.008 170.523 -157.819 -51.5911 PRESSAVG: 48842000 20.1846 32.7458 -21.3533 32.7458 -53.8474 -4.45947 -21.3533 -4.45947 14.2154 GPRESSAVG: 48842000 21.12 30.8784 -22.1587 31.7717 -54.0155 -3.582 -22.2846 -5.11169 12.8276 TIMING: 48842000 CPU: 68687.2, 0.00897313/step Wall: 68687.2, 0.00897313/step, 2.88636 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48842000 1883.3788 10396.9953 6889.2079 69.9099 -67842.2537 -651.0961 0.0000 0.0000 21807.5295 -27446.3285 308.1732 -49253.8580 -27280.9448 309.4736 23.2929 59.6563 310470.1899 -6.4825 -6.6893 LDB: ============= START OF LOAD BALANCING ============== 68690 LDB: ============== END OF LOAD BALANCING =============== 68690 LDB: =============== DONE WITH MIGRATION ================ 68690 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68690.4 LDB: Largest compute 125 load 0.041339 is 13.8% of average load 0.299686 LDB: Average compute 0.011350 is 3.8% of average load 0.299686 LDB: TIME 68690.4 LOAD: AVG 0.299686 MAX 0.322335 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68690.4 LOAD: AVG 0.299686 MAX 0.322335 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68690.4 LOAD: AVG 0.299686 MAX 0.317415 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68690.4 LDB: =============== DONE WITH MIGRATION ================ 68690.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48842500 195.663 135.438 -659.013 135.438 56.9609 -336.514 -659.013 -336.514 -80.7899 GPRESSURE: 48842500 232.897 -8.96241 -493.919 225.492 -113.702 -186.855 -430.717 -204.479 125.08 PRESSAVG: 48842500 -38.3018 32.7501 -25.906 32.7501 6.40959 40.5792 -25.906 40.5792 -37.841 GPRESSAVG: 48842500 -38.018 32.8801 -24.1853 31.8303 5.77942 40.4473 -26.0973 37.606 -34.7379 TIMING: 48842500 CPU: 68691.6, 0.00897012/step Wall: 68691.6, 0.00897012/step, 2.88414 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48842500 1857.1365 10404.5140 6895.8079 72.3620 -67761.5225 -674.7454 0.0000 0.0000 21935.2485 -27271.1990 309.9781 -49206.4475 -27098.2571 309.7369 57.2779 81.4247 310575.0268 -23.2444 -22.3255 PRESSURE: 48843000 -813.003 175.413 221.16 175.413 -368.289 341.095 221.16 341.095 -194.412 GPRESSURE: 48843000 -910.005 112.491 104.413 55.8667 -223.164 399.474 199.086 438.597 -264.153 PRESSAVG: 48843000 -22.3072 25.5461 10.3039 25.5461 3.28304 33.052 10.3039 33.052 -18.9094 GPRESSAVG: 48843000 -24.7741 23.9324 8.78397 25.384 3.62967 32.0716 10.1135 32.5557 -19.0218 TIMING: 48843000 CPU: 68696.1, 0.00886771/step Wall: 68696.1, 0.00886771/step, 2.84998 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48843000 1838.2863 10366.0981 6883.5766 83.7382 -67415.4472 -691.8997 0.0000 0.0000 21843.8332 -27091.8145 308.6862 -48935.6477 -26911.5067 309.5414 -458.5681 -465.7743 310450.3691 -12.6445 -13.3888 PRESSURE: 48843500 -140.21 114.975 538.734 114.975 -178.998 283.579 538.734 283.579 -354.362 GPRESSURE: 48843500 -74.7108 137.282 405.683 148.234 -271.153 149.609 547.948 140.115 -335.061 PRESSAVG: 48843500 -4.75813 110.747 -52.9337 110.747 5.02292 14.6684 -52.9337 14.6684 17.439 GPRESSAVG: 48843500 -4.16332 109.912 -55.4061 111.37 5.31023 13.5537 -54.027 14.9403 16.8428 TIMING: 48843500 CPU: 68700.5, 0.00887318/step Wall: 68700.5, 0.00887318/step, 2.85051 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48843500 1904.9238 10389.5778 6886.9651 85.8035 -67495.6387 -663.8580 0.0000 0.0000 22130.7901 -26761.4363 312.7414 -48892.2264 -26592.8571 311.4067 -224.5232 -226.9749 311553.4517 5.9013 5.9966 LDB: ============= START OF LOAD BALANCING ============== 68704.2 LDB: ============== END OF LOAD BALANCING =============== 68704.2 LDB: =============== DONE WITH MIGRATION ================ 68704.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68704.6 LDB: Largest compute 280 load 0.039670 is 13.2% of average load 0.299554 LDB: Average compute 0.011319 is 3.8% of average load 0.299554 LDB: TIME 68704.6 LOAD: AVG 0.299554 MAX 0.329666 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68704.6 LOAD: AVG 0.299554 MAX 0.329666 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68704.6 LOAD: AVG 0.299554 MAX 0.317257 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68704.6 LDB: =============== DONE WITH MIGRATION ================ 68704.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48844000 -113.184 239.866 154.281 239.866 -740.375 379.305 154.281 379.305 -303.5 GPRESSURE: 48844000 -129.151 369.716 169.196 336.423 -621.88 378.513 147.59 449.325 -354.654 PRESSAVG: 48844000 -78.0644 69.1214 -83.1518 69.1214 -15.5394 80.1697 -83.1518 80.1697 2.20484 GPRESSAVG: 48844000 -78.3856 69.2225 -81.383 69.5986 -13.9291 79.8951 -83.5071 80.2718 2.53746 TIMING: 48844000 CPU: 68705, 0.00889751/step Wall: 68705, 0.00889751/step, 2.85709 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48844000 1916.6297 10366.1676 6931.0369 79.7460 -67413.9750 -674.7632 0.0000 0.0000 22051.3449 -26743.8132 311.6187 -48795.1581 -26568.6894 312.3642 -385.6864 -368.5616 311927.4093 -30.4663 -29.9257 PRESSURE: 48844500 -119.411 119.399 -49.2027 119.399 -123.509 -181.292 -49.2027 -181.292 364.052 GPRESSURE: 48844500 34.0557 198.531 -103.408 250.079 -110.503 -363.905 196.875 -82.7423 256.276 PRESSAVG: 48844500 8.12901 90.0193 -61.3742 90.0193 -10.5003 95.5972 -61.3742 95.5972 22.8852 GPRESSAVG: 48844500 8.77303 92.1719 -62.7474 90.0187 -10.8929 97.3949 -62.5768 94.3479 21.3115 TIMING: 48844500 CPU: 68709.4, 0.0088661/step Wall: 68709.4, 0.0088661/step, 2.84577 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48844500 1851.3123 10437.1080 6924.6120 88.2212 -67955.6523 -510.0387 0.0000 0.0000 22108.3593 -27056.0781 312.4244 -49164.4374 -26878.7714 312.4511 40.3771 59.9428 311366.7044 6.8380 6.3972 PRESSURE: 48845000 -254.248 -237.199 16.7567 -237.199 26.186 25.7532 16.7567 25.7532 167.627 GPRESSURE: 48845000 -303.731 -330.443 -80.6523 -229.46 99.6442 -60.0315 57.1484 38.9291 229.089 PRESSAVG: 48845000 -38.5021 32.6428 -5.50624 32.6428 8.42866 -16.939 -5.50624 -16.939 -13.0132 GPRESSAVG: 48845000 -39.9281 30.9275 -4.6521 34.3199 8.12159 -17.9634 -7.17134 -17.4181 -12.8013 TIMING: 48845000 CPU: 68713.8, 0.00886971/step Wall: 68713.8, 0.00886971/step, 2.8457 hours remaining, 3769.523438 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: 48845000 1917.1726 10380.3516 6866.2416 84.0498 -67683.7869 -703.1013 0.0000 0.0000 21951.5554 -27187.5170 310.2085 -49139.0724 -27022.2173 309.9562 -20.1448 8.3342 310836.3625 -14.3622 -14.8693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48845000 WRITING COORDINATES TO DCD FILE AT STEP 48845000 WRITING COORDINATES TO RESTART FILE AT STEP 48845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48845000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 68718.5 LDB: ============== END OF LOAD BALANCING =============== 68718.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68718.5 LDB: ============= START OF LOAD BALANCING ============== 68718.8 LDB: Largest compute 280 load 0.040639 is 13.6% of average load 0.299361 LDB: Average compute 0.011353 is 3.8% of average load 0.299361 LDB: TIME 68718.8 LOAD: AVG 0.299361 MAX 0.327081 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68718.8 LOAD: AVG 0.299361 MAX 0.327081 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68718.8 LOAD: AVG 0.299361 MAX 0.317243 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68718.8 LDB: =============== DONE WITH MIGRATION ================ 68718.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48845500 777.187 374.59 65.9496 374.59 -372.198 155.23 65.9496 155.23 -114.214 GPRESSURE: 48845500 676.16 164.322 80.8138 189.321 -283.835 118.004 16.8113 6.5453 -50.6288 PRESSAVG: 48845500 -48.9435 42.4918 -27.8407 42.4918 52.3511 35.5449 -27.8407 35.5449 -26.9449 GPRESSAVG: 48845500 -48.6224 40.9827 -28.3188 42.0288 51.0048 36.1274 -29.4435 36.2689 -25.7569 TIMING: 48845500 CPU: 68718.3, 0.00896133/step Wall: 68718.3, 0.00896134/step, 2.87385 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48845500 1889.1141 10434.3541 6956.1045 81.3320 -67790.0433 -610.2283 0.0000 0.0000 22050.8599 -26988.5071 311.6118 -49039.3670 -26819.9497 311.0349 96.9248 113.8987 310294.2442 -7.8458 -7.7915 PRESSURE: 48846000 -168.154 -451.798 -192.357 -451.798 80.2645 338.562 -192.357 338.562 75.2641 GPRESSURE: 48846000 -32.2203 -440.181 -389.472 -409.298 40.4729 413.757 56.7167 162.177 72.7955 PRESSAVG: 48846000 15.0029 9.69118 -27.1159 9.69118 -38.3873 0.2847 -27.1159 0.2847 -15.6883 GPRESSAVG: 48846000 15.915 8.35704 -25.4564 12.4481 -38.6677 1.31575 -28.6708 0.586898 -14.4576 TIMING: 48846000 CPU: 68722.8, 0.0089011/step Wall: 68722.8, 0.0089011/step, 2.8533 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48846000 1893.1354 10521.2455 6916.0597 76.7286 -67640.4899 -635.0998 0.0000 0.0000 21753.8711 -27114.5494 307.4149 -48868.4205 -26950.6434 311.7073 -4.2083 27.0160 310802.3300 -13.0242 -12.4035 PRESSURE: 48846500 -340.104 -161.853 213.774 -161.853 -207.617 -26.1022 213.774 -26.1022 -96.6082 GPRESSURE: 48846500 -340.387 -69.5874 196.269 -45.9611 -126.488 55.0363 157.969 -11.6078 -37.0877 PRESSAVG: 48846500 27.3256 52.1965 -2.11778 52.1965 50.4758 -36.5628 -2.11778 -36.5628 -14.9295 GPRESSAVG: 48846500 26.8038 55.1096 -0.803144 48.7893 52.4221 -38.7397 -2.36248 -33.4956 -15.6746 TIMING: 48846500 CPU: 68727.2, 0.0088857/step Wall: 68727.2, 0.00888569/step, 2.84712 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48846500 1887.4938 10408.0968 6969.3557 76.9040 -67677.2196 -651.7053 0.0000 0.0000 21840.0448 -27147.0298 308.6327 -48987.0746 -26975.2099 311.6154 -214.7762 -167.9876 310660.7130 20.9573 21.1838 LDB: ============= START OF LOAD BALANCING ============== 68732.7 LDB: ============== END OF LOAD BALANCING =============== 68732.7 LDB: =============== DONE WITH MIGRATION ================ 68732.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68733 LDB: Largest compute 280 load 0.038812 is 13.0% of average load 0.299007 LDB: Average compute 0.011313 is 3.8% of average load 0.299007 LDB: TIME 68733 LOAD: AVG 0.299007 MAX 0.33366 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68733 LOAD: AVG 0.299007 MAX 0.33366 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68733 LOAD: AVG 0.299007 MAX 0.316365 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68733.1 LDB: =============== DONE WITH MIGRATION ================ 68733.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48847000 -33.7137 6.35235 -65.6455 6.35235 371.982 -228.307 -65.6455 -228.307 348.218 GPRESSURE: 48847000 3.11655 123.177 -27.7116 254.248 381.323 -194.105 -186.234 -93.8672 363.75 PRESSAVG: 48847000 -40.4607 -19.5548 -44.5281 -19.5548 51.8576 11.4674 -44.5281 11.4674 -9.71285 GPRESSAVG: 48847000 -39.3352 -21.502 -47.6432 -15.7 51.2904 11.259 -41.8207 9.18005 -11.311 TIMING: 48847000 CPU: 68731.6, 0.00887163/step Wall: 68731.6, 0.00887163/step, 2.84139 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48847000 1840.8425 10332.4504 6931.2840 77.7623 -67763.6226 -567.0930 0.0000 0.0000 22248.1662 -26900.2102 314.4001 -49148.3763 -26720.1054 310.7976 228.8286 249.3966 311486.7228 0.5614 0.2147 PRESSURE: 48847500 349.234 -241.757 313.794 -241.757 605.906 254.912 313.794 254.912 -46.3244 GPRESSURE: 48847500 290.525 -188.336 220.027 -169.167 496.166 152.922 310.178 285.389 48.8855 PRESSAVG: 48847500 -73.2337 7.01025 -22.6002 7.01025 103.273 -27.1413 -22.6002 -27.1413 -6.70125 GPRESSAVG: 48847500 -74.8222 6.15297 -20.9279 5.00179 103.208 -25.8413 -23.2786 -29.278 -6.80434 TIMING: 48847500 CPU: 68736.1, 0.00886978/step Wall: 68736.1, 0.00886978/step, 2.83956 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48847500 1846.9886 10222.4394 6952.0989 77.1757 -67608.9734 -516.6364 0.0000 0.0000 22098.4823 -26928.4249 312.2848 -49026.9072 -26757.3305 311.5563 302.9384 278.5253 311595.8601 7.7793 7.1937 PRESSURE: 48848000 -576.968 -259.17 -223.997 -259.17 -112.219 222.947 -223.997 222.947 3.61958 GPRESSURE: 48848000 -535.112 -303.886 -156.678 -394.023 -15.3461 419.931 -373.499 74.0215 -22.6163 PRESSAVG: 48848000 -60.3299 28.9636 -21.962 28.9636 47.6215 -11.9542 -21.962 -11.9542 11.8494 GPRESSAVG: 48848000 -61.2049 29.2399 -22.3612 29.0784 45.7385 -12.1735 -23.3059 -11.9781 13.2795 TIMING: 48848000 CPU: 68740.5, 0.00886842/step Wall: 68740.5, 0.00886842/step, 2.83789 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48848000 1857.1465 10410.0161 6870.3318 83.8916 -67509.2265 -719.3548 0.0000 0.0000 22072.3251 -26934.8703 311.9152 -49007.1954 -26767.9907 310.7864 -228.5222 -191.0247 311962.3406 -0.2863 -0.7290 PRESSURE: 48848500 230.952 89.9778 -742.018 89.9778 707.084 772.842 -742.018 772.842 559.971 GPRESSURE: 48848500 167.266 344.099 -604.136 174.942 735.517 630.781 -641.206 699.548 704.363 PRESSAVG: 48848500 -20.0525 -6.18562 -64.6893 -6.18562 75.4079 64.1532 -64.6893 64.1532 25.3911 GPRESSAVG: 48848500 -19.8089 -6.14878 -63.7129 -7.26333 76.1425 63.2178 -63.3097 63.5468 25.7288 TIMING: 48848500 CPU: 68744.9, 0.00887288/step Wall: 68744.9, 0.00887288/step, 2.83809 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48848500 1850.2512 10351.2456 6867.8047 90.3004 -67817.6324 -388.7793 0.0000 0.0000 22057.8965 -26988.9133 311.7113 -49046.8098 -26815.2063 310.4394 499.3359 535.7152 309906.2374 26.9155 27.3541 LDB: ============= START OF LOAD BALANCING ============== 68746.9 LDB: ============== END OF LOAD BALANCING =============== 68746.9 LDB: =============== DONE WITH MIGRATION ================ 68746.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68747.2 LDB: Largest compute 121 load 0.039643 is 13.2% of average load 0.300407 LDB: Average compute 0.011360 is 3.8% of average load 0.300407 LDB: TIME 68747.3 LOAD: AVG 0.300407 MAX 0.326203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68747.3 LOAD: AVG 0.300407 MAX 0.326203 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68747.3 LOAD: AVG 0.300407 MAX 0.318058 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68747.3 LDB: =============== DONE WITH MIGRATION ================ 68747.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48849000 68.5047 -248.374 -85.0242 -248.374 -339.242 315.767 -85.0242 315.767 -538.951 GPRESSURE: 48849000 -88.5014 -218.824 19.9465 -170.627 -342.32 148.683 -71.6361 31.4594 -323.245 PRESSAVG: 48849000 -75.7009 48.3521 -1.82777 48.3521 42.5791 -31.4279 -1.82777 -31.4279 -9.97525 GPRESSAVG: 48849000 -75.1549 45.7196 -1.74221 48.6856 42.9653 -30.9787 -1.64676 -31.1562 -9.85212 TIMING: 48849000 CPU: 68749.4, 0.00886899/step Wall: 68749.4, 0.00886899/step, 2.83561 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48849000 1909.0747 10462.7488 6894.6002 93.0526 -67713.8471 -650.1733 0.0000 0.0000 21906.6778 -27097.8662 309.5743 -49004.5441 -26936.6831 310.6035 -269.8962 -251.3556 311536.2612 -14.3657 -14.0139 PRESSURE: 48849500 19.2479 -451.377 223.573 -451.377 -326.288 326.438 223.573 326.438 -243.701 GPRESSURE: 48849500 -71.8245 -373.881 81.8593 -585.878 -176.321 231.827 122.509 159.58 -182.746 PRESSAVG: 48849500 15.9488 -11.78 42.2959 -11.78 3.45763 -12.0321 42.2959 -12.0321 7.4318 GPRESSAVG: 48849500 14.538 -10.679 42.1021 -11.4337 4.45269 -12.1575 43.797 -12.6935 6.22359 TIMING: 48849500 CPU: 68753.8, 0.00887415/step Wall: 68753.8, 0.00887415/step, 2.83603 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48849500 1872.4575 10271.3374 6900.5409 98.5009 -67595.2168 -780.9012 0.0000 0.0000 21878.8593 -27354.4219 309.1812 -49233.2812 -27179.3238 309.5719 -183.5805 -143.6305 310996.6632 8.9461 8.4048 WRITING COORDINATES TO DCD FILE AT STEP 48850000 WRITING COORDINATES TO RESTART FILE AT STEP 48850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48850000 -266.687 -238.485 -351.633 -238.485 -169.917 73.9824 -351.633 73.9824 321.165 GPRESSURE: 48850000 -337.153 -114.807 -171.75 -168.888 3.43585 217.824 -443.883 75.8642 267.739 PRESSAVG: 48850000 23.5957 -18.6129 -19.1193 -18.6129 -19.0856 31.0241 -19.1193 31.0241 2.93343 GPRESSAVG: 48850000 20.8938 -16.8676 -19.009 -18.6006 -20.0473 29.3218 -19.396 31.9004 2.33093 TIMING: 48850000 CPU: 68758.3, 0.00892056/step Wall: 68758.3, 0.00892056/step, 2.84962 hours remaining, 3769.523438 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: 48850000 1846.8786 10367.9695 6904.8096 90.5097 -67760.8206 -728.0379 0.0000 0.0000 21828.5423 -27450.1488 308.4702 -49278.6911 -27281.0229 308.4235 -38.4795 -21.9926 310364.5233 2.4812 1.0591 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48850000 LDB: ============= START OF LOAD BALANCING ============== 68761.1 LDB: ============== END OF LOAD BALANCING =============== 68761.1 LDB: =============== DONE WITH MIGRATION ================ 68761.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68761.5 LDB: Largest compute 121 load 0.041371 is 13.8% of average load 0.300263 LDB: Average compute 0.011382 is 3.8% of average load 0.300263 LDB: TIME 68761.5 LOAD: AVG 0.300263 MAX 0.319501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68761.5 LOAD: AVG 0.300263 MAX 0.319501 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68761.5 LOAD: AVG 0.300263 MAX 0.318274 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68761.5 LDB: =============== DONE WITH MIGRATION ================ 68761.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48850500 -435.06 57.2224 -42.5987 57.2224 -561.927 55.3551 -42.5987 55.3551 -289.237 GPRESSURE: 48850500 -333.139 117.194 157.437 82.6118 -445.477 -36.8596 -87.5487 203.757 -456.121 PRESSAVG: 48850500 -27.4044 -4.12032 -79.7856 -4.12032 48.5211 48.8941 -79.7856 48.8941 23.6448 GPRESSAVG: 48850500 -26.1433 -3.60327 -78.6029 -0.429544 47.3 49.1877 -78.8917 49.4262 21.9451 TIMING: 48850500 CPU: 68762.7, 0.00891821/step Wall: 68762.7, 0.00891821/step, 2.84763 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48850500 1844.5011 10162.9959 6914.3195 88.2591 -67452.8746 -683.5560 0.0000 0.0000 21772.9344 -27353.4206 307.6843 -49126.3550 -27178.0455 309.1436 -428.7414 -411.5793 312151.8789 14.9205 14.3673 PRESSURE: 48851000 -523.32 285.666 -306.527 285.666 55.6557 -190.715 -306.527 -190.715 -72.0143 GPRESSURE: 48851000 -382.981 352.088 -127.676 210.897 -81.4828 -89.9713 -326.177 -116.402 -21.1266 PRESSAVG: 48851000 12.1907 24.3714 -32.7126 24.3714 15.4572 36.2124 -32.7126 36.2124 -35.275 GPRESSAVG: 48851000 11.0886 22.6471 -31.6367 21.8776 15.1142 37.5748 -33.8428 35.8936 -34.093 TIMING: 48851000 CPU: 68767.2, 0.00883818/step Wall: 68767.2, 0.00883818/step, 2.82085 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48851000 1861.5876 10359.1195 6841.4935 85.0014 -67432.0249 -757.9876 0.0000 0.0000 21729.9787 -27312.8317 307.0773 -49042.8104 -27137.3467 310.5227 -179.8927 -161.8633 310768.1345 -2.5423 -2.6301 PRESSURE: 48851500 4.74715 230.952 -139.979 230.952 195.351 -97.5851 -139.979 -97.5851 -320.241 GPRESSURE: 48851500 107.905 201.914 40.5451 296.964 113.988 -219.158 -64.4731 -318.358 -254.395 PRESSAVG: 48851500 -33.2864 39.6649 5.61086 39.6649 66.7687 19.2727 5.61086 19.2727 -2.79898 GPRESSAVG: 48851500 -32.4309 39.1191 3.34769 40.3222 64.7761 18.2471 4.76013 21.2281 -3.05747 TIMING: 48851500 CPU: 68771.6, 0.00889776/step Wall: 68771.6, 0.00889776/step, 2.83863 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48851500 1929.2252 10245.1373 6878.8555 79.0749 -67586.5598 -832.0009 0.0000 0.0000 22261.3226 -27024.9453 314.5860 -49286.2678 -26844.2486 309.6059 -40.0475 -10.8342 310789.8876 10.2278 9.7625 LDB: ============= START OF LOAD BALANCING ============== 68775.3 LDB: ============== END OF LOAD BALANCING =============== 68775.3 LDB: =============== DONE WITH MIGRATION ================ 68775.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68775.7 LDB: Largest compute 280 load 0.041780 is 13.9% of average load 0.300387 LDB: Average compute 0.011368 is 3.8% of average load 0.300387 LDB: TIME 68775.7 LOAD: AVG 0.300387 MAX 0.328733 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68775.7 LOAD: AVG 0.300387 MAX 0.328733 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68775.7 LOAD: AVG 0.300387 MAX 0.317841 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68775.7 LDB: =============== DONE WITH MIGRATION ================ 68775.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48852000 298.695 270.503 310.647 270.503 -28.2782 -183.733 310.647 -183.733 540.325 GPRESSURE: 48852000 184.755 392.471 282.937 283.672 200.665 -242.856 207.152 -74.0164 480.385 PRESSAVG: 48852000 -51.1513 42.3511 -1.71195 42.3511 10.3445 -10.3659 -1.71195 -10.3659 8.44503 GPRESSAVG: 48852000 -51.1167 40.4284 -0.479028 39.8682 12.3804 -10.7008 -2.85132 -11.2824 6.69989 TIMING: 48852000 CPU: 68776, 0.008859/step Wall: 68776, 0.008859/step, 2.82504 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48852000 1877.8375 10236.2665 6884.4903 91.1456 -67746.7904 -716.7749 0.0000 0.0000 22203.8949 -27169.9306 313.7744 -49373.8255 -26996.0520 310.5817 270.2471 288.6017 309690.1632 -10.7872 -10.6788 PRESSURE: 48852500 -95.3378 -112.019 -423.422 -112.019 262.979 -104.206 -423.422 -104.206 -108.56 GPRESSURE: 48852500 84.5689 -294.031 -415.725 -12.0239 212.143 -169.795 -381.963 66.0243 -168.699 PRESSAVG: 48852500 -42.5123 74.2762 -50.9834 74.2762 49.4429 81.2612 -50.9834 81.2612 16.4748 GPRESSAVG: 48852500 -42.3439 72.5507 -52.8028 77.1409 46.0235 81.0046 -52.141 81.7429 16.0404 TIMING: 48852500 CPU: 68780.5, 0.00886439/step Wall: 68780.5, 0.00886439/step, 2.82553 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48852500 1875.1968 10436.5932 6921.7708 86.7167 -67531.9093 -589.5465 0.0000 0.0000 21881.9438 -26919.2345 309.2248 -48801.1783 -26748.7394 311.3580 19.6937 42.6708 311276.9897 7.8018 6.5733 PRESSURE: 48853000 -195.149 315.914 91.1703 315.914 -300.935 106.865 91.1703 106.865 -429.105 GPRESSURE: 48853000 -89.7184 7.35083 137.79 260.74 -394.562 87.2028 73.6829 309.333 -335.525 PRESSAVG: 48853000 -70.8794 8.06341 -1.98977 8.06341 83.6247 15.4453 -1.98977 15.4453 10.4851 GPRESSAVG: 48853000 -70.4063 8.20024 -0.765559 7.62814 83.8136 17.151 -3.52124 15.4385 10.8271 TIMING: 48853000 CPU: 68784.9, 0.00896688/step Wall: 68784.9, 0.00896688/step, 2.85695 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48853000 1886.1979 10419.0971 6906.3704 72.2612 -67325.1313 -819.2703 0.0000 0.0000 22021.8896 -26838.5854 311.2024 -48860.4750 -26677.3355 311.8539 -308.3961 -273.2685 311125.6109 7.7435 8.0782 LDB: ============= START OF LOAD BALANCING ============== 68789.6 LDB: ============== END OF LOAD BALANCING =============== 68789.6 LDB: =============== DONE WITH MIGRATION ================ 68789.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68789.9 LDB: Largest compute 280 load 0.038431 is 12.8% of average load 0.301118 LDB: Average compute 0.011331 is 3.8% of average load 0.301118 LDB: TIME 68789.9 LOAD: AVG 0.301118 MAX 0.325056 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68789.9 LOAD: AVG 0.301118 MAX 0.325056 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68789.9 LOAD: AVG 0.301118 MAX 0.318218 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68789.9 LDB: =============== DONE WITH MIGRATION ================ 68789.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48853500 -160.348 52.797 -83.3773 52.797 -86.3968 16.6468 -83.3773 16.6468 -256.169 GPRESSURE: 48853500 -253.497 163.479 -92.1251 86.5678 -20.7937 110.461 224.684 102.176 -199.434 PRESSAVG: 48853500 -56.9014 -15.0099 -27.4587 -15.0099 59.658 20.3079 -27.4587 20.3079 -6.9337 GPRESSAVG: 48853500 -56.5485 -15.2063 -27.0848 -17.7667 58.2737 18.713 -24.5731 21.2808 -7.92938 TIMING: 48853500 CPU: 68789.4, 0.00887907/step Wall: 68789.4, 0.00887907/step, 2.82774 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48853500 1901.6574 10377.6629 6924.2848 80.8563 -67541.9179 -659.0991 0.0000 0.0000 22069.9530 -26846.6025 311.8817 -48916.5555 -26682.6610 312.5286 -167.6378 -157.9081 311518.5389 -1.3924 -2.0681 PRESSURE: 48854000 153.314 -262.979 -223.465 -262.979 17.6581 -144.341 -223.465 -144.341 71.9796 GPRESSURE: 48854000 379.335 -218.381 -372.389 -50.1382 -50.2645 -254.73 -215.695 -194.35 -13.7121 PRESSAVG: 48854000 13.4725 22.3231 -7.05175 22.3231 -25.3908 25.5717 -7.05175 25.5717 12.4265 GPRESSAVG: 48854000 13.749 21.5153 -9.07873 22.6489 -25.3749 26.0861 -6.42638 24.9862 13.9318 TIMING: 48854000 CPU: 68793.8, 0.00883512/step Wall: 68793.8, 0.00883512/step, 2.81251 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48854000 1829.4691 10294.9238 6853.6900 88.4588 -67457.4395 -616.9345 0.0000 0.0000 21958.6159 -27049.2164 310.3083 -49007.8323 -26881.6397 311.0626 80.9840 105.1196 311890.8731 0.1694 0.7686 PRESSURE: 48854500 -16.996 -167.26 224.234 -167.26 -134.502 96.8284 224.234 96.8284 8.49692 GPRESSURE: 48854500 -65.4714 -340.215 162.999 -81.4745 -27.3537 -62.5839 168.194 41.1041 -33.3971 PRESSAVG: 48854500 53.8229 17.2678 15.7023 17.2678 -9.35018 -45.9467 15.7023 -45.9467 -4.62716 GPRESSAVG: 48854500 54.4702 17.5714 17.1912 15.9505 -9.12355 -44.226 16.3396 -45.3325 -5.82272 TIMING: 48854500 CPU: 68798.2, 0.00886592/step Wall: 68798.2, 0.00886592/step, 2.82109 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48854500 1877.2147 10290.9508 6896.5968 84.0594 -67891.7542 -530.3483 0.0000 0.0000 22000.4732 -27272.8075 310.8998 -49273.2807 -27103.4203 311.0428 -47.6669 -42.0741 310854.6373 13.2818 13.1746 LDB: ============= START OF LOAD BALANCING ============== 68803.7 LDB: ============== END OF LOAD BALANCING =============== 68803.7 LDB: =============== DONE WITH MIGRATION ================ 68803.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68804.1 LDB: Largest compute 280 load 0.038232 is 12.7% of average load 0.300699 LDB: Average compute 0.011402 is 3.8% of average load 0.300699 LDB: TIME 68804.1 LOAD: AVG 0.300699 MAX 0.320676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68804.1 LOAD: AVG 0.300699 MAX 0.320676 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68804.1 LOAD: AVG 0.300699 MAX 0.318362 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68804.1 LDB: =============== DONE WITH MIGRATION ================ 68804.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48855000 WRITING COORDINATES TO RESTART FILE AT STEP 48855000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48855000 -356.717 91.9198 -108.322 91.9198 -82.5104 -21.8707 -108.322 -21.8707 339.405 GPRESSURE: 48855000 -212.801 188.205 -224.347 97.0651 -58.671 -0.145583 -212.709 104.438 303.087 PRESSAVG: 48855000 29.1913 -20.181 4.36069 -20.181 34.4482 11.1954 4.36069 11.1954 16.2759 GPRESSAVG: 48855000 28.2698 -19.5999 4.2616 -18.9746 35.5951 11.3611 6.48568 12.1784 14.0832 TIMING: 48855000 CPU: 68802.7, 0.00892986/step Wall: 68802.7, 0.00892986/step, 2.84019 hours remaining, 3769.523438 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: 48855000 1828.5294 10275.8081 6857.9252 75.6340 -67460.0057 -669.8498 0.0000 0.0000 21798.6453 -27293.3135 308.0477 -49091.9587 -27128.9328 309.7767 -33.2739 10.5385 310993.2208 26.6385 25.9827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48855000 PRESSURE: 48855500 786.671 344.74 50.3132 344.74 297.922 -266.576 50.3132 -266.576 -28.8128 GPRESSURE: 48855500 798.52 315.706 70.2003 103.988 146.12 -316.347 201.269 -188.815 105.834 PRESSAVG: 48855500 -52.6604 -2.09444 -54.5773 -2.09444 -29.7531 15.276 -54.5773 15.276 -13.9365 GPRESSAVG: 48855500 -51.9958 0.709976 -53.3928 -4.98328 -31.8366 14.9732 -54.9045 14.6623 -12.6472 TIMING: 48855500 CPU: 68807.1, 0.00885481/step Wall: 68807.1, 0.00885481/step, 2.81509 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48855500 1862.6264 10265.2005 6938.3671 90.0196 -67580.6189 -631.1706 0.0000 0.0000 22038.5820 -27016.9939 311.4383 -49055.5759 -26847.6107 310.0308 351.9268 350.1584 310773.2278 -32.1167 -32.1599 PRESSURE: 48856000 518.987 -52.0711 -44.9325 -52.0711 137.035 64.113 -44.9325 64.113 101.024 GPRESSURE: 48856000 434.075 -110.157 -15.0482 -55.5689 288.063 86.7266 175.84 -235.014 123.037 PRESSAVG: 48856000 38.76 2.48781 -6.47283 2.48781 -18.3381 -12.3477 -6.47283 -12.3477 23.0054 GPRESSAVG: 48856000 37.4639 2.48543 -7.36371 2.8411 -16.1257 -12.349 -7.31416 -13.2506 21.893 TIMING: 48856000 CPU: 68811.5, 0.00880638/step Wall: 68811.5, 0.00880639/step, 2.79847 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48856000 1812.9747 10422.5413 6876.3340 79.0216 -67678.3313 -602.8732 0.0000 0.0000 22121.2091 -26969.1238 312.6060 -49090.3329 -26807.1045 311.4598 252.3487 281.7248 310701.8765 14.4757 14.4104 PRESSURE: 48856500 540.109 440.825 -249.399 440.825 -559.414 250.145 -249.399 250.145 -181.958 GPRESSURE: 48856500 509.427 138.451 -252.165 220.417 -174.803 427.051 -485.046 212.235 -433.983 PRESSAVG: 48856500 7.12426 26.6349 34.0755 26.6349 -28.4028 -32.3042 34.0755 -32.3042 39.4314 GPRESSAVG: 48856500 7.70618 23.8276 32.9454 24.8882 -28.5307 -31.8254 36.0872 -33.3718 40.0482 TIMING: 48856500 CPU: 68816, 0.00883356/step Wall: 68816, 0.00883356/step, 2.80588 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48856500 1908.8385 10463.7717 6890.3773 73.4196 -67898.7525 -450.6290 0.0000 0.0000 21772.1209 -27240.8535 307.6728 -49012.9744 -27074.9512 310.8556 -67.0878 -33.1200 310592.7265 6.0509 6.4079 LDB: ============= START OF LOAD BALANCING ============== 68817.9 LDB: ============== END OF LOAD BALANCING =============== 68817.9 LDB: =============== DONE WITH MIGRATION ================ 68817.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68818.3 LDB: Largest compute 280 load 0.041186 is 13.7% of average load 0.300760 LDB: Average compute 0.011378 is 3.8% of average load 0.300760 LDB: TIME 68818.3 LOAD: AVG 0.30076 MAX 0.326329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68818.3 LOAD: AVG 0.30076 MAX 0.326329 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68818.3 LOAD: AVG 0.30076 MAX 0.318643 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68818.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68818.3 PRESSURE: 48857000 504.639 82.9998 -267.698 82.9998 94.1379 -173.226 -267.698 -173.226 -562.455 GPRESSURE: 48857000 519.459 127.779 -355.627 62.3309 119.409 -453.352 -160.934 147.219 -508.236 PRESSAVG: 48857000 2.45233 -3.60852 29.7276 -3.60852 -16.6898 -68.6312 29.7276 -68.6312 18.5976 GPRESSAVG: 48857000 2.70888 -2.56373 30.3559 -2.52905 -18.2225 -68.2017 30.5312 -70.8457 21.3317 TIMING: 48857000 CPU: 68820.4, 0.00888587/step Wall: 68820.4, 0.00888587/step, 2.82126 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48857000 1839.0938 10205.7647 6899.4057 84.5692 -67773.6806 -571.7906 0.0000 0.0000 22162.8792 -27153.7586 313.1948 -49316.6378 -26970.7008 310.5904 12.1072 43.5441 310991.2381 1.4534 1.9393 PRESSURE: 48857500 276.423 195.587 251.094 195.587 -129.915 29.0214 251.094 29.0214 -147.67 GPRESSURE: 48857500 468.755 227.401 145.034 33.6908 -85.1771 0.946121 261.598 -46.1437 -288.244 PRESSAVG: 48857500 -12.1087 7.24165 -9.79414 7.24165 5.7982 -56.6519 -9.79414 -56.6519 -12.0697 GPRESSAVG: 48857500 -12.4253 5.991 -9.37639 6.78135 6.90342 -56.3418 -9.71267 -56.7128 -14.0405 TIMING: 48857500 CPU: 68824.8, 0.00888642/step Wall: 68824.8, 0.00888642/step, 2.8202 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48857500 1902.8248 10379.8738 6919.6984 81.8874 -68007.9043 -478.3241 0.0000 0.0000 21903.9693 -27297.9746 309.5361 -49201.9440 -27122.0503 310.6554 -0.3871 31.7780 309975.3265 -6.1267 -6.5208 PRESSURE: 48858000 276.43 292.599 54.1997 292.599 458.304 273.036 54.1997 273.036 192.4 GPRESSURE: 48858000 332.175 252.507 172.451 485.648 448.393 220.64 -77.2556 90.2481 254.424 PRESSAVG: 48858000 -35.9704 20.3563 62.4879 20.3563 79.8261 62.7807 62.4879 62.7807 11.5897 GPRESSAVG: 48858000 -35.4724 20.8966 62.3129 21.6344 80.0604 62.7398 60.4902 59.8901 12.5172 TIMING: 48858000 CPU: 68829.3, 0.0088767/step Wall: 68829.3, 0.0088767/step, 2.81589 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48858000 1932.9707 10286.1547 6873.2918 76.5175 -67762.8877 -598.7911 0.0000 0.0000 21845.6721 -27347.0720 308.7122 -49192.7442 -27181.4253 310.1261 309.0446 344.9972 312146.5487 18.4818 19.0351 LDB: ============= START OF LOAD BALANCING ============== 68832.1 LDB: ============== END OF LOAD BALANCING =============== 68832.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68832.1 LDB: ============= START OF LOAD BALANCING ============== 68832.5 LDB: Largest compute 280 load 0.042650 is 14.2% of average load 0.300678 LDB: Average compute 0.011342 is 3.8% of average load 0.300678 LDB: TIME 68832.5 LOAD: AVG 0.300678 MAX 0.319665 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68832.5 LOAD: AVG 0.300678 MAX 0.319665 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68832.5 LOAD: AVG 0.300678 MAX 0.31762 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68832.5 LDB: =============== DONE WITH MIGRATION ================ 68832.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48858500 117.254 197.378 291.875 197.378 328.344 -9.72395 291.875 -9.72395 -641.732 GPRESSURE: 48858500 183.819 207.212 201.472 238.55 295.858 3.78915 443.469 -22.5359 -605.792 PRESSAVG: 48858500 -23.6188 18.7981 36.5836 18.7981 -19.2339 -19.4213 36.5836 -19.4213 -4.10453 GPRESSAVG: 48858500 -24.5225 18.9953 35.8619 18.1505 -18.4686 -20.1494 36.1017 -19.4441 -4.21864 TIMING: 48858500 CPU: 68833.7, 0.00893102/step Wall: 68833.7, 0.00893102/step, 2.83188 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48858500 1856.9213 10431.8253 6833.9055 77.5152 -67697.0396 -625.6540 0.0000 0.0000 22080.0794 -27042.4469 312.0248 -49122.5263 -26867.5751 310.3068 -65.3782 -42.0382 312905.2065 -15.6524 -15.7366 PRESSURE: 48859000 15.4934 2.70081 -174.166 2.70081 178.753 154.33 -174.166 154.33 -361.674 GPRESSURE: 48859000 -68.6378 158.575 -54.26 58.2832 277.406 162.162 -228.712 94.067 -377.621 PRESSAVG: 48859000 1.17544 14.7439 65.3155 14.7439 19.1034 -32.9232 65.3155 -32.9232 -7.51818 GPRESSAVG: 48859000 -0.0917338 13.7896 66.2745 15.994 20.934 -30.3874 67.1729 -34.855 -5.73986 TIMING: 48859000 CPU: 68838.2, 0.00882847/step Wall: 68838.2, 0.00882847/step, 2.79814 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48859000 1912.0343 10379.3088 6822.3290 84.1364 -67725.0131 -687.7412 0.0000 0.0000 21923.2959 -27291.6498 309.8092 -49214.9458 -27116.8042 310.6518 -55.8090 -56.2840 310768.7201 4.2536 5.0341 PRESSURE: 48859500 -77.5922 307.445 -99.4518 307.445 -421.008 144.107 -99.4518 144.107 -418.193 GPRESSURE: 48859500 -169.405 236.753 -159.579 290.365 -324.277 164.57 -248.495 112.564 -329.796 PRESSAVG: 48859500 -46.4129 4.20022 74.2153 4.20022 -16.9426 46.407 74.2153 46.407 -13.5957 GPRESSAVG: 48859500 -46.0561 5.50519 73.5664 4.68392 -17.0786 44.765 71.9163 46.704 -12.25 TIMING: 48859500 CPU: 68842.6, 0.00894467/step Wall: 68842.6, 0.00894467/step, 2.83372 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48859500 1863.9098 10264.2896 6843.0128 85.5056 -67673.0300 -662.5745 0.0000 0.0000 21756.6443 -27522.2425 307.4541 -49278.8868 -27346.8131 309.1775 -305.5976 -274.4926 311644.2931 -25.6504 -25.1283 LDB: ============= START OF LOAD BALANCING ============== 68846.4 LDB: ============== END OF LOAD BALANCING =============== 68846.4 LDB: =============== DONE WITH MIGRATION ================ 68846.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68846.7 LDB: Largest compute 280 load 0.042027 is 14.0% of average load 0.299880 LDB: Average compute 0.011332 is 3.8% of average load 0.299880 LDB: TIME 68846.7 LOAD: AVG 0.29988 MAX 0.323937 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68846.7 LOAD: AVG 0.29988 MAX 0.323937 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68846.7 LOAD: AVG 0.29988 MAX 0.317441 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68846.7 LDB: =============== DONE WITH MIGRATION ================ 68846.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48860000 WRITING COORDINATES TO RESTART FILE AT STEP 48860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48860000 390.023 -16.0403 -32.4648 -16.0403 201.964 -21.4775 -32.4648 -21.4775 441.585 GPRESSURE: 48860000 411.891 18.9603 30.5743 -172.447 310.67 36.6151 -36.187 187.871 396.544 PRESSAVG: 48860000 17.8414 -73.0276 22.1792 -73.0276 -43.2914 -42.3765 22.1792 -42.3765 10.1954 GPRESSAVG: 48860000 16.4156 -74.7255 23.1469 -71.7714 -42.2166 -43.6672 21.6337 -44.16 11.1364 TIMING: 48860000 CPU: 68847.1, 0.00894813/step Wall: 68847.1, 0.00894813/step, 2.83357 hours remaining, 3769.523438 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: 48860000 1834.2427 10246.5804 6905.6911 82.0529 -67875.2135 -477.9396 0.0000 0.0000 22006.2661 -27278.3198 310.9817 -49284.5860 -27106.7675 309.1438 344.5242 373.0352 310411.5821 -5.0849 -4.8882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48860000 PRESSURE: 48860500 202.581 -237.285 77.5305 -237.285 391.207 -89.3403 77.5305 -89.3403 134.519 GPRESSURE: 48860500 125.368 -283.061 224.352 -346.627 488.956 11.5366 152.683 78.5815 184.468 PRESSAVG: 48860500 12.8248 -147.606 40.2587 -147.606 3.15759 -0.45319 40.2587 -0.45319 20.1476 GPRESSAVG: 48860500 13.4753 -144.918 38.9116 -146.874 3.55696 0.540508 41.6368 -1.85781 20.3402 TIMING: 48860500 CPU: 68851.6, 0.00899226/step Wall: 68851.6, 0.00899226/step, 2.8463 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48860500 1862.8258 10187.2221 6816.2064 79.4543 -67242.2911 -857.8658 0.0000 0.0000 21845.6624 -27308.7861 308.7121 -49154.4484 -27133.5678 310.6142 242.7686 266.2641 311391.6676 12.0433 12.4575 PRESSURE: 48861000 -290.961 3.53434 196.528 3.53434 421.95 155.667 196.528 155.667 -704.692 GPRESSURE: 48861000 -249.402 -76.1158 343.42 -11.0196 531.419 148.764 155.197 253.606 -747.561 PRESSAVG: 48861000 -15.7585 -49.6376 41.0076 -49.6376 9.57561 -3.28335 41.0076 -3.28335 -7.17157 GPRESSAVG: 48861000 -15.6956 -50.7058 40.5562 -47.3904 7.29348 -4.04877 40.8997 -3.29256 -8.4021 TIMING: 48861000 CPU: 68856, 0.00888589/step Wall: 68856, 0.00888589/step, 2.8114 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48861000 1849.8832 10307.0004 6877.1989 74.1463 -67759.0622 -770.1179 0.0000 0.0000 21972.9854 -27447.9658 310.5114 -49420.9512 -27274.0882 309.3681 -191.2343 -155.1812 310676.9112 -4.4515 -5.6014 LDB: ============= START OF LOAD BALANCING ============== 68860.7 LDB: ============== END OF LOAD BALANCING =============== 68860.7 LDB: =============== DONE WITH MIGRATION ================ 68860.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68861 LDB: Largest compute 280 load 0.040476 is 13.5% of average load 0.300761 LDB: Average compute 0.011376 is 3.8% of average load 0.300761 LDB: TIME 68861 LOAD: AVG 0.300761 MAX 0.322989 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68861 LOAD: AVG 0.300761 MAX 0.322989 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68861 LOAD: AVG 0.300761 MAX 0.317415 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68861 LDB: =============== DONE WITH MIGRATION ================ 68861 Info: useSync: 1 useProxySync: 0 PRESSURE: 48861500 -441.033 -49.8181 -247.101 -49.8181 -95.0827 38.7664 -247.101 38.7664 -426.699 GPRESSURE: 48861500 -267.814 -123.991 -217.173 -131.885 -202.814 172.483 -98.1544 7.56773 -359.461 PRESSAVG: 48861500 12.63 -63.9063 22.1143 -63.9063 23.982 13.5462 22.1143 13.5462 -5.14942 GPRESSAVG: 48861500 9.63517 -63.5857 23.2386 -62.3383 24.5584 12.6239 21.4324 13.4354 -4.97229 TIMING: 48861500 CPU: 68860.5, 0.00891619/step Wall: 68860.5, 0.00891619/step, 2.81974 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48861500 1856.4993 10234.6873 6968.2125 84.7845 -67516.0780 -814.2005 0.0000 0.0000 21952.1693 -27233.9257 310.2172 -49186.0950 -27052.7461 309.8830 -320.9382 -276.6964 311172.0708 10.4875 9.7404 PRESSURE: 48862000 358.268 229.483 -504.786 229.483 245.819 24.5972 -504.786 24.5972 565.967 GPRESSURE: 48862000 510.219 144.204 -317.861 127.021 310.408 -38.3616 -647.588 28.1803 476.183 PRESSAVG: 48862000 -40.3107 -32.8964 1.68378 -32.8964 25.329 11.7208 1.68378 11.7208 23.2585 GPRESSAVG: 48862000 -41.9269 -34.2648 -0.195494 -30.4355 27.9718 11.9273 2.22218 13.9684 22.7565 TIMING: 48862000 CPU: 68864.9, 0.00888877/step Wall: 68864.9, 0.00888877/step, 2.80984 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48862000 1809.8644 10291.3756 6893.7358 97.3405 -67815.5091 -625.4202 0.0000 0.0000 21886.0608 -27462.5521 309.2830 -49348.6129 -27299.1495 309.7647 390.0180 432.2697 310426.7643 2.7589 2.9338 PRESSURE: 48862500 172.856 174.367 97.9489 174.367 791.668 -230.906 97.9489 -230.906 284.241 GPRESSURE: 48862500 57.3219 120.103 89.0371 267.242 776.151 -151.096 -94.5634 -375.299 419.797 PRESSAVG: 48862500 -27.6426 16.8609 22.299 16.8609 37.6193 -12.4807 22.299 -12.4807 -2.92858 GPRESSAVG: 48862500 -25.6379 17.0939 23.098 17.4087 36.3232 -13.2477 19.0864 -11.6073 -3.85068 TIMING: 48862500 CPU: 68869.4, 0.00888499/step Wall: 68869.4, 0.00888498/step, 2.80741 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48862500 1916.2943 10371.7692 6901.3212 97.7752 -67841.9464 -519.3098 0.0000 0.0000 21837.8393 -27236.2570 308.6015 -49074.0964 -27072.2910 309.2592 416.2548 417.7567 310356.7780 2.3494 2.2782 LDB: ============= START OF LOAD BALANCING ============== 68874.9 LDB: ============== END OF LOAD BALANCING =============== 68874.9 LDB: =============== DONE WITH MIGRATION ================ 68874.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68875.3 LDB: Largest compute 280 load 0.045059 is 15.0% of average load 0.300438 LDB: Average compute 0.011385 is 3.8% of average load 0.300438 LDB: TIME 68875.3 LOAD: AVG 0.300438 MAX 0.324052 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68875.3 LOAD: AVG 0.300438 MAX 0.324052 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68875.3 LOAD: AVG 0.300438 MAX 0.317091 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68875.3 LDB: =============== DONE WITH MIGRATION ================ 68875.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48863000 -366.446 -69.8144 -100.88 -69.8144 328.378 307.084 -100.88 307.084 531.476 GPRESSURE: 48863000 -253.524 -144.021 -210.547 -50.4945 268.142 406.659 96.3901 92.4924 486.94 PRESSAVG: 48863000 -53.4942 -39.3306 33.2943 -39.3306 -29.9268 -14.9759 33.2943 -14.9759 -6.37426 GPRESSAVG: 48863000 -54.4881 -43.22 31.7209 -39.8176 -28.8599 -15.542 34.5369 -15.6827 -8.49199 TIMING: 48863000 CPU: 68873.9, 0.00897545/step Wall: 68873.9, 0.00897545/step, 2.83474 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48863000 1857.5453 10365.2690 6931.1428 85.7485 -68077.3757 -478.8316 0.0000 0.0000 21959.8421 -27356.6596 310.3256 -49316.5017 -27181.6091 310.1471 164.4694 167.1859 309948.2467 -29.9318 -30.6133 PRESSURE: 48863500 -43.4491 -111.849 392.637 -111.849 189.516 252.102 392.637 252.102 406.97 GPRESSURE: 48863500 123.292 -128.622 326.687 -35.1509 156.057 280.036 138.379 239.403 387.273 PRESSAVG: 48863500 -4.75823 9.61607 33.2953 9.61607 19.7451 69.5127 33.2953 69.5127 -20.1309 GPRESSAVG: 48863500 -6.13294 11.3469 34.0523 7.07963 19.2085 73.055 34.3254 71.1882 -17.8558 TIMING: 48863500 CPU: 68878.3, 0.00885267/step Wall: 68878.3, 0.00885267/step, 2.79474 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48863500 1926.4665 10299.1256 6928.9862 88.2921 -67977.4005 -479.5928 0.0000 0.0000 21873.0390 -27341.0838 309.0990 -49214.1228 -27175.3259 309.7040 184.3456 222.2073 309770.2485 -1.7147 -1.5934 PRESSURE: 48864000 767.796 53.1355 -170.818 53.1355 160.948 -176.765 -170.818 -176.765 -83.7617 GPRESSURE: 48864000 640.965 89.1589 -310.351 218.685 279.909 -93.5934 -125.156 -271.613 -15.5681 PRESSAVG: 48864000 4.64269 41.1565 11.2377 41.1565 -10.2764 -13.0327 11.2377 -13.0327 -3.9345 GPRESSAVG: 48864000 4.06713 42.8806 11.0221 42.1936 -7.10046 -14.44 10.6422 -14.2126 -5.17858 TIMING: 48864000 CPU: 68882.7, 0.00886708/step Wall: 68882.7, 0.00886708/step, 2.79806 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48864000 1846.6106 10408.1974 6930.3001 89.2323 -67593.6604 -719.4901 0.0000 0.0000 21968.4454 -27070.3648 310.4472 -49038.8102 -26897.2830 311.3992 281.6607 301.7688 310343.6084 -3.1894 -2.7373 PRESSURE: 48864500 -85.333 -33.9302 -55.7437 -33.9302 22.3959 -43.1862 -55.7437 -43.1862 10.7938 GPRESSURE: 48864500 50.9401 56.1954 -113.41 -186.072 -55.3101 -122.741 13.7498 -115.652 33.7376 PRESSAVG: 48864500 -1.82192 20.1728 11.2238 20.1728 -20.1475 21.1356 11.2238 21.1356 7.34756 GPRESSAVG: 48864500 -1.69878 20.6666 11.0031 20.0581 -21.0184 21.3512 10.5395 21.8328 8.51381 TIMING: 48864500 CPU: 68887.2, 0.00890982/step Wall: 68887.2, 0.00890982/step, 2.81031 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48864500 1862.1674 10387.2292 6901.3630 83.7584 -67559.4972 -781.1074 0.0000 0.0000 22012.2083 -27093.8785 311.0656 -49106.0867 -26921.9951 311.2285 -17.3811 9.7892 310879.5336 -4.8740 -4.7345 LDB: ============= START OF LOAD BALANCING ============== 68889.1 LDB: ============== END OF LOAD BALANCING =============== 68889.1 LDB: =============== DONE WITH MIGRATION ================ 68889.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68889.5 LDB: Largest compute 280 load 0.043309 is 14.4% of average load 0.300164 LDB: Average compute 0.011361 is 3.8% of average load 0.300164 LDB: TIME 68889.5 LOAD: AVG 0.300164 MAX 0.323605 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68889.5 LOAD: AVG 0.300164 MAX 0.323605 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68889.5 LOAD: AVG 0.300164 MAX 0.318005 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68889.5 LDB: =============== DONE WITH MIGRATION ================ 68889.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48865000 WRITING COORDINATES TO RESTART FILE AT STEP 48865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48865000 -506.49 -75.9474 199.293 -75.9474 85.493 -573.013 199.293 -573.013 -442.09 GPRESSURE: 48865000 -426.184 -74.388 31.3873 -10.7294 -118.445 -631.637 228.804 -477.827 -253.959 PRESSAVG: 48865000 -27.8765 -1.8137 -4.79674 -1.8137 72.3878 60.5299 -4.79674 60.5299 -12.605 GPRESSAVG: 48865000 -29.9086 0.721163 -4.30631 -1.66639 70.5867 60.4359 -6.79668 58.852 -12.3386 TIMING: 48865000 CPU: 68891.7, 0.00896261/step Wall: 68891.7, 0.00896261/step, 2.82571 hours remaining, 3769.523438 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: 48865000 1906.3859 10357.8794 6943.1090 82.8245 -67324.8744 -758.0580 0.0000 0.0000 21922.1264 -26870.6073 309.7926 -48792.7337 -26693.7270 310.8310 -287.6957 -266.1958 311194.2759 10.6354 9.4465 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48865000 PRESSURE: 48865500 -118.613 67.6275 -280.948 67.6275 116.042 -49.7162 -280.948 -49.7162 296.708 GPRESSURE: 48865500 -153.64 192.534 -173.305 173.039 191.305 -129.93 -289.714 -126.271 366.974 PRESSAVG: 48865500 26.7977 29.8746 -51.6256 29.8746 -9.48502 -12.345 -51.6256 -12.345 -12.5924 GPRESSAVG: 48865500 26.4222 28.9023 -51.3488 31.2721 -8.25495 -13.4811 -51.523 -12.202 -11.0768 TIMING: 48865500 CPU: 68896.1, 0.00886325/step Wall: 68896.1, 0.00886325/step, 2.79315 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48865500 1828.5866 10416.0210 6877.4990 85.1009 -67420.1319 -732.9871 0.0000 0.0000 22079.8604 -26866.0512 312.0217 -48945.9115 -26687.1922 312.1633 98.0455 134.8798 311999.9456 1.5734 2.3635 PRESSURE: 48866000 264.955 -351.136 47.4535 -351.136 -170.668 -366.756 47.4535 -366.756 532.945 GPRESSURE: 48866000 453.03 -497.848 -63.8964 -479.786 -191.441 -438.187 70.4364 -86.5994 407.399 PRESSAVG: 48866000 -48.4918 -17.8719 16.1481 -17.8719 28.3423 -9.54458 16.1481 -9.54458 12.5137 GPRESSAVG: 48866000 -46.6817 -20.3169 16.8082 -19.9474 27.5908 -8.76792 17.4097 -12.2694 12.1371 TIMING: 48866000 CPU: 68900.6, 0.00890286/step Wall: 68900.6, 0.00890286/step, 2.8044 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48866000 1888.8204 10377.4318 6913.8999 86.0840 -67848.1270 -566.9912 0.0000 0.0000 21992.8542 -27156.0278 310.7921 -49148.8820 -26980.0511 311.4527 209.0772 222.9962 309633.2967 -2.5453 -2.3180 LDB: ============= START OF LOAD BALANCING ============== 68903.4 LDB: ============== END OF LOAD BALANCING =============== 68903.4 LDB: =============== DONE WITH MIGRATION ================ 68903.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68903.7 LDB: Largest compute 280 load 0.040704 is 13.5% of average load 0.300584 LDB: Average compute 0.011368 is 3.8% of average load 0.300584 LDB: TIME 68903.7 LOAD: AVG 0.300584 MAX 0.323844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68903.7 LOAD: AVG 0.300584 MAX 0.323844 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68903.7 LOAD: AVG 0.300584 MAX 0.318324 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68903.8 LDB: =============== DONE WITH MIGRATION ================ 68903.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48866500 -211.273 438.987 410.228 438.987 -581.499 71.4695 410.228 71.4695 203.946 GPRESSURE: 48866500 -221.272 509.946 389.166 327.572 -337.54 142.993 543.491 88.5787 52.6189 PRESSAVG: 48866500 8.47486 -4.40151 -47.7457 -4.40151 41.5308 60.1081 -47.7457 60.1081 -3.66652 GPRESSAVG: 48866500 7.02976 -4.73744 -47.4539 -3.62974 43.4289 61.07 -48.3941 59.1259 -4.3678 TIMING: 48866500 CPU: 68905, 0.00891298/step Wall: 68905, 0.00891298/step, 2.80635 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48866500 1891.9324 10235.8701 6884.0676 86.1704 -67607.0354 -866.2561 0.0000 0.0000 22019.6228 -27355.6280 311.1704 -49375.2509 -27175.2703 310.5850 -196.2751 -168.7313 309270.0074 15.4464 15.3636 PRESSURE: 48867000 151.795 223.466 -425.059 223.466 550.87 -394.341 -425.059 -394.341 505.321 GPRESSURE: 48867000 96.8025 220.683 -474.22 166.628 671 -243.53 -537.915 -186.229 504.607 PRESSAVG: 48867000 -18.4142 3.80434 -61.7431 3.80434 -2.28416 26.1474 -61.7431 26.1474 7.13463 GPRESSAVG: 48867000 -17.8168 3.3197 -62.5102 4.19136 -0.721818 23.3535 -60.9566 26.3948 7.39812 TIMING: 48867000 CPU: 68909.4, 0.0088149/step Wall: 68909.4, 0.0088149/step, 2.77424 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48867000 1874.5778 10238.8620 6873.1968 80.8038 -67717.1169 -560.1407 0.0000 0.0000 21883.4071 -27326.4102 309.2455 -49209.8172 -27158.7927 309.8022 402.6620 424.1365 309778.2757 -4.5212 -3.7135 PRESSURE: 48867500 363.593 138.822 -331.95 138.822 522.308 -145.56 -331.95 -145.56 330.957 GPRESSURE: 48867500 365.857 192.751 -309.382 188.686 529.537 -210.731 -331.114 90.4502 312.734 PRESSAVG: 48867500 -37.3548 9.02723 7.21035 9.02723 21.6675 -2.97663 7.21035 -2.97663 21.9263 GPRESSAVG: 48867500 -37.7829 11.6671 7.20279 9.19333 21.9206 -3.75615 5.79822 -3.89329 20.3039 TIMING: 48867500 CPU: 68913.9, 0.00888481/step Wall: 68913.9, 0.00888481/step, 2.79501 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48867500 1844.1590 10249.1235 6931.9935 86.2008 -67596.4678 -823.9670 0.0000 0.0000 21867.8057 -27441.1523 309.0250 -49308.9580 -27273.8320 309.1726 405.6193 402.7092 308885.9506 2.0797 1.4805 LDB: ============= START OF LOAD BALANCING ============== 68917.6 LDB: ============== END OF LOAD BALANCING =============== 68917.6 LDB: =============== DONE WITH MIGRATION ================ 68917.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68917.9 LDB: Largest compute 280 load 0.045557 is 15.2% of average load 0.300111 LDB: Average compute 0.011402 is 3.8% of average load 0.300111 LDB: TIME 68918 LOAD: AVG 0.300111 MAX 0.323402 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68918 LOAD: AVG 0.300111 MAX 0.323402 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68918 LOAD: AVG 0.300111 MAX 0.318015 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68918 LDB: =============== DONE WITH MIGRATION ================ 68918 Info: useSync: 1 useProxySync: 0 PRESSURE: 48868000 -461.117 -159.245 -361.182 -159.245 -82.4138 348.413 -361.182 348.413 -424.629 GPRESSURE: 48868000 -390.455 -299.937 -304.984 -394.183 15.3434 288.085 -456.832 484.337 -427.108 PRESSAVG: 48868000 36.6746 -62.5198 -71.7143 -62.5198 9.94916 24.2208 -71.7143 24.2208 -29.3049 GPRESSAVG: 48868000 37.1611 -61.8534 -71.6132 -62.6343 11.8105 21.2387 -72.8039 23.7276 -30.7492 TIMING: 48868000 CPU: 68918.3, 0.00897106/step Wall: 68918.3, 0.00897106/step, 2.8209 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48868000 1840.7656 10222.3208 6912.9082 78.4697 -67692.7745 -712.0789 0.0000 0.0000 22046.1790 -27304.2102 311.5457 -49350.3892 -27126.8971 309.9344 -322.7201 -267.4064 309587.1542 5.7730 6.0741 PRESSURE: 48868500 -7.96251 344.075 380.175 344.075 143.991 46.1095 380.175 46.1095 627.415 GPRESSURE: 48868500 32.4324 246.779 275.384 189.443 115.383 199.727 152.728 -46.9061 632.49 PRESSAVG: 48868500 -3.29651 -18.6431 -6.51341 -18.6431 -27.0096 27.0055 -6.51341 27.0055 14.1628 GPRESSAVG: 48868500 -1.81202 -18.2026 -6.85413 -19.1577 -27.2122 29.3724 -6.3996 27.6431 14.5828 TIMING: 48868500 CPU: 68922.8, 0.00900134/step Wall: 68922.8, 0.00900134/step, 2.82917 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48868500 1857.1018 10404.4700 6883.8778 82.5995 -67735.6319 -603.8682 0.0000 0.0000 21951.3764 -27160.0746 310.2060 -49111.4510 -26982.2370 310.7303 254.4813 260.1017 309381.9795 -5.3811 -4.8138 PRESSURE: 48869000 -385.722 -35.6045 -96.7923 -35.6045 226.651 -332.86 -96.7923 -332.86 175.561 GPRESSURE: 48869000 -269.057 141.638 -133.673 -133.9 257.551 -266.678 -61.0465 -170.521 39.048 PRESSAVG: 48869000 58.64 17.8779 -18.5337 17.8779 -14.512 -34.9883 -18.5337 -34.9883 36.5341 GPRESSAVG: 48869000 59.8762 17.318 -17.0956 17.9943 -15.1726 -36.4364 -19.9155 -33.9773 35.405 TIMING: 48869000 CPU: 68927.3, 0.00892098/step Wall: 68927.3, 0.00892098/step, 2.80268 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48869000 1897.7001 10430.6349 6962.3392 83.8721 -67718.1401 -715.9474 0.0000 0.0000 22122.2143 -26937.3269 312.6202 -49059.5412 -26767.7881 311.9925 5.4968 9.1805 308995.6635 26.8874 26.7029 LDB: ============= START OF LOAD BALANCING ============== 68931.9 LDB: ============== END OF LOAD BALANCING =============== 68931.9 LDB: =============== DONE WITH MIGRATION ================ 68931.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68932.3 LDB: Largest compute 280 load 0.041466 is 13.8% of average load 0.300753 LDB: Average compute 0.011366 is 3.8% of average load 0.300753 LDB: TIME 68932.3 LOAD: AVG 0.300753 MAX 0.319215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68932.3 LOAD: AVG 0.300753 MAX 0.319215 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68932.3 LOAD: AVG 0.300753 MAX 0.31876 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68932.3 LDB: =============== DONE WITH MIGRATION ================ 68932.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48869500 694.052 92.1501 -8.04461 92.1501 -26.538 -240.424 -8.04461 -240.424 217.199 GPRESSURE: 48869500 710.865 -9.33027 94.1391 154.503 -55.4717 -277.206 48.6155 -156.266 217.1 PRESSAVG: 48869500 42.7513 51.7187 -7.99915 51.7187 -24.2715 -0.453887 -7.99915 -0.453887 -17.733 GPRESSAVG: 48869500 42.0635 52.2435 -7.94774 50.6373 -25.0782 -0.84622 -6.26679 -0.607949 -16.6059 TIMING: 48869500 CPU: 68931.8, 0.00889022/step Wall: 68931.8, 0.00889022/step, 2.79178 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48869500 1822.9997 10489.1680 6951.0454 78.0061 -67652.8651 -599.9676 0.0000 0.0000 21848.7169 -27062.8966 308.7553 -48911.6135 -26890.6983 312.4048 294.9043 290.8310 311371.7295 0.2490 0.1265 WRITING COORDINATES TO DCD FILE AT STEP 48870000 WRITING COORDINATES TO RESTART FILE AT STEP 48870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48870000 -273.67 -309.05 -191.592 -309.05 -345.344 -49.6945 -191.592 -49.6945 200.219 GPRESSURE: 48870000 -237.087 -169.936 -199.422 -383.597 -308.792 -70.667 -356.412 -10.7279 112.476 PRESSAVG: 48870000 -56.7592 0.181745 -90.3598 0.181745 43.1236 26.4958 -90.3598 26.4958 0.451683 GPRESSAVG: 48870000 -58.1244 -1.48677 -89.5185 0.366923 44.2341 27.39 -91.3611 27.1953 -2.02254 TIMING: 48870000 CPU: 68936.2, 0.00887966/step Wall: 68936.2, 0.00887966/step, 2.78723 hours remaining, 3769.523438 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: 48870000 1856.6129 10358.4049 6905.1896 82.2083 -67977.9503 -536.4808 0.0000 0.0000 22286.9828 -27025.0326 314.9486 -49312.0154 -26845.3969 311.0427 -139.5983 -144.4676 309922.5985 -4.3947 -5.3043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48870000 PRESSURE: 48870500 -408.419 -308.703 -210.079 -308.703 45.0779 120.188 -210.079 120.188 107.515 GPRESSURE: 48870500 -273.557 -264.711 -270.615 -275.806 123.144 99.8356 -83.2674 140.002 -84.0851 PRESSAVG: 48870500 -44.9443 -38.2953 -75.3313 -38.2953 43.5985 -25.6238 -75.3313 -25.6238 -31.5859 GPRESSAVG: 48870500 -44.2261 -40.1546 -75.7829 -37.1217 44.983 -27.7103 -74.4621 -27.255 -32.4238 TIMING: 48870500 CPU: 68940.6, 0.00884393/step Wall: 68940.6, 0.00884392/step, 2.77478 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48870500 1845.3721 10522.5673 6907.5662 83.1223 -67554.5997 -706.1149 0.0000 0.0000 21910.8488 -26991.2379 309.6333 -48902.0867 -26818.0377 311.8091 -85.2752 -78.1663 311439.9554 -10.9772 -10.5556 LDB: ============= START OF LOAD BALANCING ============== 68946.1 LDB: ============== END OF LOAD BALANCING =============== 68946.1 LDB: =============== DONE WITH MIGRATION ================ 68946.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68946.4 LDB: Largest compute 280 load 0.043788 is 14.5% of average load 0.301097 LDB: Average compute 0.011383 is 3.8% of average load 0.301097 LDB: TIME 68946.4 LOAD: AVG 0.301097 MAX 0.320868 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68946.4 LOAD: AVG 0.301097 MAX 0.320868 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68946.4 LOAD: AVG 0.301097 MAX 0.319062 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68946.4 LDB: =============== DONE WITH MIGRATION ================ 68946.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48871000 653.223 383.284 -163.805 383.284 -20.5041 -68.6734 -163.805 -68.6734 69.9486 GPRESSURE: 48871000 679.235 361.964 -184.225 383.39 80.5428 80.527 -57.0436 -121.607 -10.9358 PRESSAVG: 48871000 -14.8479 13.8812 -34.4056 13.8812 27.7013 -27.1527 -34.4056 -27.1527 -2.16542 GPRESSAVG: 48871000 -12.1268 12.1814 -35.1301 14.1097 26.0395 -26.4109 -34.8018 -28.95 -0.989693 TIMING: 48871000 CPU: 68945, 0.00885689/step Wall: 68945, 0.00885689/step, 2.77762 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48871000 1874.2189 10265.5034 6899.8199 96.9319 -68097.7372 -514.5826 0.0000 0.0000 22300.0716 -27175.7740 315.1336 -49475.8457 -27007.5443 310.8148 234.2226 249.6140 308915.6992 3.5627 4.3077 PRESSURE: 48871500 0.289331 238.618 89.8077 238.618 -374.002 -269.148 89.8077 -269.148 -361.034 GPRESSURE: 48871500 92.4468 345.075 66.1009 154.624 -386.945 36.5517 57.9182 -251.588 -404.783 PRESSAVG: 48871500 17.1371 -45.8207 -40.7108 -45.8207 -31.7828 -39.1178 -40.7108 -39.1178 -28.7434 GPRESSAVG: 48871500 17.3903 -46.1683 -39.8387 -43.4211 -29.6234 -38.7121 -40.0619 -39.6492 -28.5234 TIMING: 48871500 CPU: 68949.5, 0.00884804/step Wall: 68949.5, 0.00884804/step, 2.77361 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48871500 1952.1092 10296.6737 6867.0285 77.3029 -67911.2177 -668.4610 0.0000 0.0000 21744.5175 -27642.0469 307.2828 -49386.5644 -27472.8253 309.3774 -244.9158 -233.0939 309413.8869 -14.4630 -13.5855 PRESSURE: 48872000 -548.58 11.8785 72.0443 11.8785 389.457 -76.9802 72.0443 -76.9802 234.111 GPRESSURE: 48872000 -545.63 -231.192 166.209 -202.196 397.213 55.2705 -13.0787 -42.0948 313.754 PRESSAVG: 48872000 24.6776 -2.505 -5.40217 -2.505 21.9067 -14.9648 -5.40217 -14.9648 7.79996 GPRESSAVG: 48872000 23.9727 -1.59764 -4.70438 -4.30295 20.393 -16.7409 -5.95169 -14.3354 7.123 TIMING: 48872000 CPU: 68953.9, 0.00888759/step Wall: 68953.9, 0.00888759/step, 2.78478 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48872000 1901.0638 10329.5569 6946.8233 82.0106 -68018.3000 -594.7796 0.0000 0.0000 21988.4442 -27365.1808 310.7298 -49353.6250 -27186.3798 309.6816 24.9958 55.1123 310512.1461 18.1281 17.1629 PRESSURE: 48872500 -193.657 249.163 -140.223 249.163 -265.934 -89.4077 -140.223 -89.4077 424.379 GPRESSURE: 48872500 -119.493 271.736 -331.203 184.945 -185.965 -250.975 -181.273 -345.492 351.889 PRESSAVG: 48872500 -68.9298 -4.98219 -16.5261 -4.98219 125.593 -62.7773 -16.5261 -62.7773 7.28593 GPRESSAVG: 48872500 -67.9362 -3.76444 -17.0367 -5.05752 124.457 -64.3009 -14.9528 -62.45 8.19252 TIMING: 48872500 CPU: 68958.4, 0.00888401/step Wall: 68958.4, 0.00888402/step, 2.78242 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48872500 1851.0856 10391.8466 6911.0711 83.0768 -67591.3864 -582.3008 0.0000 0.0000 21963.0697 -26973.5375 310.3712 -48936.6071 -26796.4869 310.3307 -11.7373 15.4770 311777.8753 21.3165 21.5712 LDB: ============= START OF LOAD BALANCING ============== 68960.3 LDB: ============== END OF LOAD BALANCING =============== 68960.3 LDB: =============== DONE WITH MIGRATION ================ 68960.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68960.6 LDB: Largest compute 280 load 0.039390 is 13.2% of average load 0.298724 LDB: Average compute 0.011310 is 3.8% of average load 0.298724 LDB: TIME 68960.7 LOAD: AVG 0.298724 MAX 0.317247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68960.7 LOAD: AVG 0.298724 MAX 0.317247 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68960.7 LOAD: AVG 0.298724 MAX 0.314732 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68960.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 68960.7 PRESSURE: 48873000 537.073 418.921 -73.3992 418.921 356.742 328.177 -73.3992 328.177 872.77 GPRESSURE: 48873000 509.009 279.487 -125.619 442.485 319.457 419.546 -121.003 310.449 937.294 PRESSAVG: 48873000 -70.5258 48.0202 62.1827 48.0202 32.5046 -0.374032 62.1827 -0.374032 -32.8594 GPRESSAVG: 48873000 -70.155 48.4182 63.4292 49.1029 34.323 -0.19034 61.415 -2.62317 -32.4827 TIMING: 48873000 CPU: 68962.8, 0.00886236/step Wall: 68962.8, 0.00886236/step, 2.77441 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48873000 1873.3953 10377.7052 6950.9183 71.0077 -68048.4109 -444.0926 0.0000 0.0000 22206.3297 -27013.1474 313.8089 -49219.4771 -26845.5646 312.0303 588.8619 588.5864 309156.0287 -23.6269 -22.7716 PRESSURE: 48873500 -108.506 127.818 -61.5693 127.818 407.127 -225.903 -61.5693 -225.903 23.0333 GPRESSURE: 48873500 -20.7382 13.7585 15.0351 85.6066 305.293 -319.295 -250.145 -145.746 146.486 PRESSAVG: 48873500 -8.47952 -32.0434 1.41296 -32.0434 46.8585 -17.3274 1.41296 -17.3274 8.60695 GPRESSAVG: 48873500 -7.46832 -32.3704 -0.51558 -33.0296 46.1058 -16.2639 1.02056 -16.863 8.45613 TIMING: 48873500 CPU: 68967.3, 0.00898982/step Wall: 68967.3, 0.00898982/step, 2.81306 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48873500 1856.9831 10393.3367 6891.6092 81.9942 -67640.0696 -865.2060 0.0000 0.0000 22012.1813 -27269.1712 311.0652 -49281.3525 -27089.8653 311.2236 107.2179 143.6801 311159.8390 15.6620 15.6979 PRESSURE: 48874000 226.159 -151.792 188.215 -151.792 553.735 216.025 188.215 216.025 98.0759 GPRESSURE: 48874000 372.625 -77.4867 112.043 -94.3948 440.733 208.041 72.2668 188.009 78.4467 PRESSAVG: 48874000 -66.9121 -1.11673 -18.0455 -1.11673 37.1564 55.8418 -18.0455 55.8418 16.1351 GPRESSAVG: 48874000 -64.7789 0.229906 -18.0952 1.34938 37.5593 53.9323 -19.8077 56.3122 13.8674 TIMING: 48874000 CPU: 68971.8, 0.00901711/step Wall: 68971.8, 0.00901712/step, 2.82035 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48874000 1849.9323 10282.5724 6907.3671 81.0791 -67707.3008 -724.9125 0.0000 0.0000 22136.5095 -27174.7528 312.8222 -49311.2623 -27000.3632 310.8298 292.6567 297.2683 309143.2895 -4.5402 -4.4507 LDB: ============= START OF LOAD BALANCING ============== 68974.6 LDB: ============== END OF LOAD BALANCING =============== 68974.6 LDB: =============== DONE WITH MIGRATION ================ 68974.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68975 LDB: Largest compute 280 load 0.040921 is 13.6% of average load 0.301142 LDB: Average compute 0.011410 is 3.8% of average load 0.301142 LDB: TIME 68975 LOAD: AVG 0.301142 MAX 0.321269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68975 LOAD: AVG 0.301142 MAX 0.321269 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68975 LOAD: AVG 0.301142 MAX 0.318859 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68975 LDB: =============== DONE WITH MIGRATION ================ 68975 Info: useSync: 1 useProxySync: 0 PRESSURE: 48874500 -3.54281 -93.6535 64.6412 -93.6535 -1.19468 -189.775 64.6412 -189.775 -78.6114 GPRESSURE: 48874500 65.1388 -136.891 102.142 -193.202 22.365 -287.618 81.8274 -63.6509 -43.7404 PRESSAVG: 48874500 13.3938 -41.1723 -10.6869 -41.1723 27.9011 0.159635 -10.6869 0.159635 11.7985 GPRESSAVG: 48874500 13.2433 -41.5151 -7.0115 -41.0473 28.7273 0.155748 -7.71599 -2.14397 12.5879 TIMING: 48874500 CPU: 68976.3, 0.00893535/step Wall: 68976.3, 0.00893535/step, 2.79354 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48874500 1903.7817 10347.3857 6883.5843 81.4374 -67827.6485 -639.9668 0.0000 0.0000 21848.2121 -27403.2141 308.7481 -49251.4262 -27241.4099 309.7774 -27.7830 14.5878 308957.5450 17.6978 18.1862 WRITING COORDINATES TO DCD FILE AT STEP 48875000 WRITING COORDINATES TO RESTART FILE AT STEP 48875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48875000 -172.682 312.246 90.11 312.246 -301.972 201.73 90.11 201.73 35.6438 GPRESSURE: 48875000 -304.398 289.917 109.945 316.246 -109.543 183.382 229.072 287.44 36.4299 PRESSAVG: 48875000 -27.43 0.532521 -17.7121 0.532521 38.2233 19.3368 -17.7121 19.3368 -24.4466 GPRESSAVG: 48875000 -28.4327 -2.47634 -19.6627 0.734479 38.6782 18.6831 -18.4291 19.0209 -24.5526 TIMING: 48875000 CPU: 68980.7, 0.00893426/step Wall: 68980.7, 0.00893426/step, 2.79196 hours remaining, 3769.523438 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: 48875000 1863.1821 10413.8118 6911.9125 90.8476 -67944.1613 -577.2301 0.0000 0.0000 21907.8202 -27333.8171 309.5905 -49241.6373 -27165.9330 309.6251 -146.3368 -125.8370 309581.4218 -4.5511 -4.7691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48875000 PRESSURE: 48875500 448.985 0.264386 -17.8297 0.264386 31.7533 285.663 -17.8297 285.663 580.771 GPRESSURE: 48875500 264.834 59.2368 5.41889 -92.688 56.541 417.426 -263.36 164.172 759.591 PRESSAVG: 48875500 -23.7464 -10.6753 2.91997 -10.6753 43.7006 41.2552 2.91997 41.2552 9.34917 GPRESSAVG: 48875500 -24.8281 -8.92487 2.39624 -12.2265 44.0285 41.9383 1.89492 39.4395 8.62566 TIMING: 48875500 CPU: 68985.2, 0.00899741/step Wall: 68985.2, 0.00899741/step, 2.81044 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48875500 1861.6067 10366.6091 6878.5906 80.8437 -67904.3614 -742.4369 0.0000 0.0000 21740.8527 -27718.2955 307.2310 -49459.1483 -27557.6215 308.5785 353.8364 360.3218 309082.3391 9.7678 9.2753 LDB: ============= START OF LOAD BALANCING ============== 68988.9 LDB: ============== END OF LOAD BALANCING =============== 68988.9 LDB: =============== DONE WITH MIGRATION ================ 68988.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 68989.3 LDB: Largest compute 280 load 0.040063 is 13.3% of average load 0.300377 LDB: Average compute 0.011400 is 3.8% of average load 0.300377 LDB: TIME 68989.3 LOAD: AVG 0.300377 MAX 0.332174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 68989.3 LOAD: AVG 0.300377 MAX 0.332174 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 68989.3 LOAD: AVG 0.300377 MAX 0.317597 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 68989.3 LDB: =============== DONE WITH MIGRATION ================ 68989.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48876000 -419.088 404.183 3.50232 404.183 295.318 21.8205 3.50232 21.8205 347.785 GPRESSURE: 48876000 -176.349 189.902 134.348 281.706 132.019 11.7797 33.8502 68.5669 271.125 PRESSAVG: 48876000 -51.8474 -22.4609 71.9214 -22.4609 58.5279 65.0229 71.9214 65.0229 -16.6493 GPRESSAVG: 48876000 -52.0158 -21.7838 72.4286 -20.8891 59.4425 64.8157 72.1095 66.3332 -15.7314 TIMING: 48876000 CPU: 68989.7, 0.00895062/step Wall: 68989.7, 0.00895062/step, 2.79458 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48876000 1902.3612 10421.0008 6943.4960 74.4957 -67692.4571 -853.1100 0.0000 0.0000 22083.0340 -27121.1793 312.0665 -49204.2134 -26945.1353 309.6082 74.6714 75.5982 309954.5162 -3.3230 -2.7682 PRESSURE: 48876500 -67.9961 -75.7732 -302.824 -75.7732 -265.305 100.106 -302.824 100.106 279.4 GPRESSURE: 48876500 24.3002 -73.6446 -254.928 60.7984 -265.871 49.3869 -348.234 24.6809 282.26 PRESSAVG: 48876500 -50.8181 53.488 -11.9406 53.488 24.8772 -23.3996 -11.9406 -23.3996 17.8333 GPRESSAVG: 48876500 -50.9723 53.9377 -11.7167 53.9845 24.436 -25.4098 -12.2852 -23.2922 17.5439 TIMING: 48876500 CPU: 68994.1, 0.00879028/step Wall: 68994.1, 0.00879028/step, 2.7433 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48876500 1845.7286 10267.2572 6911.7148 74.5811 -67854.8865 -616.5211 0.0000 0.0000 22206.9554 -27165.1705 313.8177 -49372.1259 -26986.1254 310.8166 -17.9672 13.5630 309513.2562 -2.7025 -2.9975 PRESSURE: 48877000 101.038 155.492 60.3428 155.492 223.561 -303.082 60.3428 -303.082 -286.048 GPRESSURE: 48877000 73.44 169.887 13.8423 309.055 365.633 -263.541 -23.7686 -456.372 -311.201 PRESSAVG: 48877000 -27.3575 55.812 -5.10722 55.812 78.6566 49.5863 -5.10722 49.5863 -2.39247 GPRESSAVG: 48877000 -26.9019 54.7282 -4.19 55.3212 78.0203 50.2362 -4.06244 50.0151 -2.66056 TIMING: 48877000 CPU: 68998.5, 0.00880553/step Wall: 68998.5, 0.00880553/step, 2.74684 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48877000 1872.7376 10327.9003 6917.2829 88.4508 -67812.1921 -674.4094 0.0000 0.0000 22039.1268 -27241.1030 311.4460 -49280.2298 -27064.8504 310.9600 12.8502 42.6240 309759.9949 16.3022 16.1526 LDB: ============= START OF LOAD BALANCING ============== 69003.1 LDB: ============== END OF LOAD BALANCING =============== 69003.1 LDB: =============== DONE WITH MIGRATION ================ 69003.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69003.5 LDB: Largest compute 280 load 0.042922 is 14.3% of average load 0.300565 LDB: Average compute 0.011405 is 3.8% of average load 0.300565 LDB: TIME 69003.5 LOAD: AVG 0.300565 MAX 0.324501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69003.5 LOAD: AVG 0.300565 MAX 0.324501 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69003.5 LOAD: AVG 0.300565 MAX 0.317853 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69003.5 LDB: =============== DONE WITH MIGRATION ================ 69003.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48877500 210.818 136.488 88.7028 136.488 -121.571 61.7392 88.7028 61.7392 -244.958 GPRESSURE: 48877500 217.094 107.33 22.4033 -64.8846 55.5705 55.1908 -55.6694 61.5128 -328.89 PRESSAVG: 48877500 -57.912 -19.3441 -39.9209 -19.3441 39.086 47.2638 -39.9209 47.2638 3.35023 GPRESSAVG: 48877500 -58.8747 -20.6862 -41.4908 -18.6618 39.6536 47.4236 -40.5972 45.8068 3.88121 TIMING: 48877500 CPU: 69002.9, 0.00887325/step Wall: 69002.9, 0.00887325/step, 2.76673 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48877500 1884.4258 10317.2508 6921.6624 91.6285 -67890.3106 -599.9296 0.0000 0.0000 22001.1866 -27274.0861 310.9099 -49275.2727 -27103.0267 311.1664 -51.9038 -18.7418 308845.3790 -5.1586 -5.1133 PRESSURE: 48878000 156.467 -276.007 117.727 -276.007 217.438 144.363 117.727 144.363 -21.7309 GPRESSURE: 48878000 119.34 -317.756 313.011 -194.437 287.455 94.908 -5.97235 264.606 23.7389 PRESSAVG: 48878000 -69.0512 25.4884 -41.8879 25.4884 40.8477 37.4797 -41.8879 37.4797 -3.75258 GPRESSAVG: 48878000 -70.0514 25.3063 -42.0179 24.7584 40.5908 38.5112 -44.4097 38.6835 -2.8938 TIMING: 48878000 CPU: 69007.4, 0.00889136/step Wall: 69007.4, 0.00889137/step, 2.77114 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48878000 1880.0987 10415.2719 6857.9831 78.9018 -67852.5817 -744.3740 0.0000 0.0000 21937.9673 -27426.7330 310.0165 -49364.7003 -27259.8738 309.5229 117.3914 143.5113 309591.2598 -10.6520 -10.7848 PRESSURE: 48878500 333.415 0.764801 272.941 0.764801 444.89 135.004 272.941 135.004 213.426 GPRESSURE: 48878500 355.066 -30.3646 278.373 -14.3468 447.237 220.111 41.6476 -15.7935 183.158 PRESSAVG: 48878500 -21.9107 26.1809 22.3949 26.1809 -4.76695 -48.8493 22.3949 -48.8493 -1.52658 GPRESSAVG: 48878500 -20.7293 25.4318 24.5405 26.8994 -5.62625 -49.052 22.8478 -49.0926 -3.21818 TIMING: 48878500 CPU: 69011.8, 0.00889139/step Wall: 69011.8, 0.00889139/step, 2.76991 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48878500 1854.3804 10398.9419 6961.4704 93.1340 -67724.5924 -789.7975 0.0000 0.0000 22082.8797 -27123.5835 312.0643 -49206.4632 -26958.8422 310.9849 330.5769 328.4870 310602.9430 -9.4014 -9.8579 LDB: ============= START OF LOAD BALANCING ============== 69017.3 LDB: ============== END OF LOAD BALANCING =============== 69017.3 LDB: =============== DONE WITH MIGRATION ================ 69017.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69017.7 LDB: Largest compute 280 load 0.045266 is 15.1% of average load 0.300444 LDB: Average compute 0.011409 is 3.8% of average load 0.300444 LDB: TIME 69017.7 LOAD: AVG 0.300444 MAX 0.318522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69017.7 LOAD: AVG 0.300444 MAX 0.318522 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69017.7 LOAD: AVG 0.300444 MAX 0.31802 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69017.7 LDB: =============== DONE WITH MIGRATION ================ 69017.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48879000 -1047.92 181.28 278.426 181.28 -86.4482 -465.955 278.426 -465.955 -32.1359 GPRESSURE: 48879000 -825.215 37.6623 156.706 158.316 -93.218 -332.586 98.1702 -455.816 -169.393 PRESSAVG: 48879000 -32.1318 25.4478 25.7001 25.4478 -7.51697 5.26004 25.7001 5.26004 -22.1699 GPRESSAVG: 48879000 -31.9377 26.9413 26.2329 26.1672 -5.83543 4.27329 26.1998 3.28396 -21.3805 TIMING: 48879000 CPU: 69016.3, 0.00887606/step Wall: 69016.3, 0.00887607/step, 2.76391 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48879000 1913.4210 10351.2153 6919.8152 99.5032 -67862.1932 -819.9643 0.0000 0.0000 22113.2796 -27284.9232 312.4939 -49398.2028 -27110.5065 310.8816 -388.8347 -362.6085 310745.4180 -20.6062 -19.7179 PRESSURE: 48879500 151.727 273.407 -7.27575 273.407 -178.802 -224.518 -7.27575 -224.518 772.47 GPRESSURE: 48879500 94.8223 147.193 85.6732 381.209 -30.3132 -398.852 61.8465 -294.908 669.233 PRESSAVG: 48879500 -65.8337 16.3716 39.4395 16.3716 68.9661 -30.6853 39.4395 -30.6853 24.5097 GPRESSAVG: 48879500 -68.7224 17.3261 39.7975 15.5589 69.0185 -30.6065 40.9227 -31.9219 25.8552 TIMING: 48879500 CPU: 69020.7, 0.00885362/step Wall: 69020.7, 0.00885362/step, 2.75569 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48879500 1934.3228 10297.2955 6925.8382 87.3820 -68089.2767 -562.8928 0.0000 0.0000 21932.6964 -27474.6345 309.9420 -49407.3309 -27302.4368 309.7386 248.4651 244.5807 310036.0990 9.2140 8.7171 WRITING COORDINATES TO DCD FILE AT STEP 48880000 WRITING COORDINATES TO RESTART FILE AT STEP 48880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48880000 -48.8567 -0.241585 -223.466 -0.241585 285.369 108.328 -223.466 108.328 320.351 GPRESSURE: 48880000 151.913 47.4639 -300.771 -31.7262 280.882 178.031 -363.856 284.773 178.122 PRESSAVG: 48880000 -71.137 31.951 45.889 31.951 22.133 22.3511 45.889 22.3511 -10.4317 GPRESSAVG: 48880000 -71.9976 33.3183 46.3715 31.5778 22.0736 22.1193 47.0076 22.6026 -11.692 TIMING: 48880000 CPU: 69025.1, 0.00884552/step Wall: 69025.1, 0.00884552/step, 2.75194 hours remaining, 3769.523438 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: 48880000 1861.1637 10288.6122 6973.4471 87.0907 -67874.1216 -537.3088 0.0000 0.0000 21912.1001 -27289.0167 309.6510 -49201.1167 -27110.9417 309.4530 185.6212 203.6390 310462.4433 -19.8119 -20.5387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48880000 PRESSURE: 48880500 -192.102 195.194 -300.929 195.194 73.5714 -33.8441 -300.929 -33.8441 227.236 GPRESSURE: 48880500 -199.815 179.492 -289.995 51.7513 -14.908 -104.567 -299.364 -9.61508 356.065 PRESSAVG: 48880500 2.83321 -31.5466 -6.23315 -31.5466 33.4954 -24.6731 -6.23315 -24.6731 17.241 GPRESSAVG: 48880500 2.18637 -32.4135 -7.13613 -29.8387 32.4281 -27.0464 -5.11099 -21.9718 17.8173 TIMING: 48880500 CPU: 69029.5, 0.00880287/step Wall: 69029.5, 0.00880286/step, 2.73745 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48880500 1847.4696 10330.8355 6909.2279 76.0481 -67337.3702 -864.9931 0.0000 0.0000 22070.6174 -26968.1648 311.8910 -49038.7822 -26789.9095 310.3494 36.2352 47.1141 311844.8313 17.8565 17.4773 LDB: ============= START OF LOAD BALANCING ============== 69031.5 LDB: ============== END OF LOAD BALANCING =============== 69031.5 LDB: =============== DONE WITH MIGRATION ================ 69031.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69031.8 LDB: Largest compute 280 load 0.040133 is 13.4% of average load 0.299566 LDB: Average compute 0.011319 is 3.8% of average load 0.299566 LDB: TIME 69031.8 LOAD: AVG 0.299566 MAX 0.323365 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69031.8 LOAD: AVG 0.299566 MAX 0.323365 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69031.8 LOAD: AVG 0.299566 MAX 0.317325 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69031.8 LDB: =============== DONE WITH MIGRATION ================ 69031.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48881000 286.109 230.767 -229.693 230.767 249.943 361.553 -229.693 361.553 57.3033 GPRESSURE: 48881000 288.312 337.35 -467.728 176.181 178.451 428.475 -245.39 357.904 193.853 PRESSAVG: 48881000 -41.7468 26.5863 -16.5822 26.5863 35.0466 -9.32459 -16.5822 -9.32459 1.48906 GPRESSAVG: 48881000 -41.4939 24.7123 -15.0262 27.7078 36.8964 -10.332 -16.5362 -8.48308 0.71954 TIMING: 48881000 CPU: 69033.9, 0.00887858/step Wall: 69033.9, 0.00887858/step, 2.75976 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48881000 1817.2462 10278.2733 6863.3567 87.2957 -67715.7830 -537.4484 0.0000 0.0000 22116.5642 -27090.4953 312.5403 -49207.0595 -26920.5485 311.6183 197.7851 220.2055 310998.0139 -1.7370 -1.2927 PRESSURE: 48881500 -660.489 76.0585 153.118 76.0585 -396.469 -59.1737 153.118 -59.1737 339.018 GPRESSURE: 48881500 -602.656 -4.83819 193.147 -25.5277 -271.681 -64.3388 149.311 -9.3718 224.557 PRESSAVG: 48881500 3.43707 33.2274 -29.3152 33.2274 40.3291 23.8708 -29.3152 23.8708 -18.4094 GPRESSAVG: 48881500 4.40938 36.1509 -29.528 33.9434 40.3796 25.9104 -29.6883 24.4714 -18.7342 TIMING: 48881500 CPU: 69038.4, 0.00885571/step Wall: 69038.4, 0.00885571/step, 2.75142 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48881500 1836.8546 10439.7871 6904.1944 81.1079 -67748.7432 -675.6400 0.0000 0.0000 21941.3567 -27221.0825 310.0644 -49162.4391 -27053.4925 310.2401 -239.3135 -216.5937 311344.5004 8.4523 8.6849 PRESSURE: 48882000 -4.14032 97.994 379.791 97.994 -191.616 -94.4349 379.791 -94.4349 -255.178 GPRESSURE: 48882000 -102.851 69.8174 253.114 310.387 72.2229 -106.443 575.086 8.93316 -308.439 PRESSAVG: 48882000 -21.0746 10.1387 -0.652798 10.1387 17.8266 28.1199 -0.652798 28.1199 8.61073 GPRESSAVG: 48882000 -22.3987 9.41673 -0.569587 9.99183 17.5922 27.5354 0.456952 29.1339 8.86423 TIMING: 48882000 CPU: 69042.8, 0.0089334/step Wall: 69042.8, 0.0089334/step, 2.77432 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48882000 1859.6462 10362.4146 6873.2208 80.8598 -67655.4539 -719.7905 0.0000 0.0000 21809.1888 -27389.9142 308.1967 -49199.1030 -27220.9098 310.1926 -150.3114 -113.0224 310558.6260 1.7876 1.3526 LDB: ============= START OF LOAD BALANCING ============== 69045.7 LDB: ============== END OF LOAD BALANCING =============== 69045.7 LDB: =============== DONE WITH MIGRATION ================ 69045.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69046 LDB: Largest compute 280 load 0.041997 is 14.0% of average load 0.299911 LDB: Average compute 0.011404 is 3.8% of average load 0.299911 LDB: TIME 69046 LOAD: AVG 0.299911 MAX 0.321405 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69046 LOAD: AVG 0.299911 MAX 0.321405 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69046 LOAD: AVG 0.299911 MAX 0.317014 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69046 LDB: =============== DONE WITH MIGRATION ================ 69046 Info: useSync: 1 useProxySync: 0 PRESSURE: 48882500 -330.643 61.7404 114.875 61.7404 -436.81 51.4333 114.875 51.4333 416.361 GPRESSURE: 48882500 -103.52 134.424 -97.9641 32.0618 -330.88 44.5472 287.467 83.9137 213.793 PRESSAVG: 48882500 -24.2548 59.4618 72.134 59.4618 22.0437 27.8812 72.134 27.8812 18.8587 GPRESSAVG: 48882500 -25.016 60.5056 71.2107 62.0159 22.5224 25.6816 73.6255 27.5853 16.6637 TIMING: 48882500 CPU: 69047.3, 0.00889859/step Wall: 69047.3, 0.00889859/step, 2.76227 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48882500 1846.1307 10158.2465 6908.1108 87.2296 -67562.6957 -728.5773 0.0000 0.0000 21884.0983 -27407.4570 309.2552 -49291.5553 -27232.5839 309.6453 -117.0308 -73.5354 310587.0251 5.5492 4.7234 PRESSURE: 48883000 -289.059 -49.7273 151.641 -49.7273 -97.3293 -48.0698 151.641 -48.0698 522.934 GPRESSURE: 48883000 -248.531 -164.02 132.48 111.707 -49.4365 -205.683 326.659 -101.663 415.51 PRESSAVG: 48883000 10.8987 96.0905 42.7246 96.0905 -15.3678 -5.9893 42.7246 -5.9893 29.111 GPRESSAVG: 48883000 12.5478 95.7542 42.5349 94.3964 -16.5021 -7.88335 42.2097 -7.56372 30.7272 TIMING: 48883000 CPU: 69051.7, 0.00887358/step Wall: 69051.7, 0.00887357/step, 2.75327 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48883000 1844.6055 10277.7046 6881.6567 85.0572 -67904.0141 -513.2629 0.0000 0.0000 22038.6561 -27289.5968 311.4394 -49328.2530 -27117.2654 309.4775 45.5151 39.1810 311670.3492 8.2140 8.9243 PRESSURE: 48883500 224.358 -82.6537 -56.7733 -82.6537 430.843 67.9177 -56.7733 67.9177 433.405 GPRESSURE: 48883500 332.816 -180.457 -197.986 -0.120268 443.594 118.492 -35.9594 15.4534 388.779 PRESSAVG: 48883500 -11.752 38.9738 31.6541 38.9738 -14.1697 26.5235 31.6541 26.5235 -15.1388 GPRESSAVG: 48883500 -12.0537 40.7394 31.3027 37.9977 -13.8707 27.8473 31.6016 27.8701 -16.6651 TIMING: 48883500 CPU: 69056.2, 0.0089318/step Wall: 69056.2, 0.0089318/step, 2.7701 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48883500 1807.3611 10402.0410 6898.9659 85.5481 -67573.0900 -815.1769 0.0000 0.0000 21937.8347 -27256.5163 310.0146 -49194.3509 -27088.0214 309.9879 362.8685 388.3962 310664.9653 -13.6868 -14.1965 LDB: ============= START OF LOAD BALANCING ============== 69060 LDB: ============== END OF LOAD BALANCING =============== 69060 LDB: =============== DONE WITH MIGRATION ================ 69060 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69060.3 LDB: Largest compute 280 load 0.041924 is 14.0% of average load 0.299457 LDB: Average compute 0.011359 is 3.8% of average load 0.299457 LDB: TIME 69060.3 LOAD: AVG 0.299457 MAX 0.32448 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69060.3 LOAD: AVG 0.299457 MAX 0.32448 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69060.3 LOAD: AVG 0.299457 MAX 0.317248 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69060.3 LDB: =============== DONE WITH MIGRATION ================ 69060.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48884000 94.0366 303.55 -159.275 303.55 -39.733 -140.106 -159.275 -140.106 107.271 GPRESSURE: 48884000 108.064 177.037 -93.4625 357.935 -10.3639 -43.1387 -234.006 -325.708 111.249 PRESSAVG: 48884000 -15.8374 20.4662 -15.6319 20.4662 -68.6699 -17.6903 -15.6319 -17.6903 -33.6743 GPRESSAVG: 48884000 -16.9926 21.1746 -17.1581 19.257 -68.2327 -18.4806 -12.9291 -17.0133 -33.6556 TIMING: 48884000 CPU: 69060.7, 0.00902645/step Wall: 69060.7, 0.00902645/step, 2.7982 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48884000 1796.6164 10293.8345 6812.8246 85.0185 -67734.2736 -651.9611 0.0000 0.0000 21993.9672 -27403.9734 310.8079 -49397.9406 -27231.8986 309.5214 53.8582 69.6500 310685.0038 -39.3938 -39.6269 PRESSURE: 48884500 -260.593 33.2055 302.985 33.2055 -87.8209 132.771 302.985 132.771 -89.3287 GPRESSURE: 48884500 -197.319 -71.8027 268.199 -52.7558 50.857 215.681 185.882 41.2731 -250.898 PRESSAVG: 48884500 -52.7406 3.43618 27.6813 3.43618 94.388 9.68314 27.6813 9.68314 24.9748 GPRESSAVG: 48884500 -54.5782 4.54818 27.9401 3.6033 93.3892 9.26302 26.4141 9.41087 26.5309 TIMING: 48884500 CPU: 69065.2, 0.00893208/step Wall: 69065.2, 0.00893208/step, 2.7677 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48884500 1879.6325 10443.1446 6886.7425 79.4027 -67505.2210 -829.5497 0.0000 0.0000 21672.6881 -27373.1602 306.2677 -49045.8483 -27205.6621 309.5082 -145.9142 -132.4534 308953.5823 22.2074 21.7806 WRITING COORDINATES TO DCD FILE AT STEP 48885000 WRITING COORDINATES TO RESTART FILE AT STEP 48885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48885000 404.141 -103.862 179.648 -103.862 -309.772 23.095 179.648 23.095 463.663 GPRESSURE: 48885000 409.477 -122.281 138.529 -220.249 -137.628 -42.5423 51.7092 16.8259 401.493 PRESSAVG: 48885000 -61.9384 28.4132 -14.5935 28.4132 106.43 18.3131 -14.5935 18.3131 -19.672 GPRESSAVG: 48885000 -62.5059 28.8889 -13.2624 26.803 105.315 18.0978 -15.5532 17.7882 -19.2381 TIMING: 48885000 CPU: 69069.7, 0.00900292/step Wall: 69069.7, 0.00900292/step, 2.7884 hours remaining, 3769.523438 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: 48885000 1939.8444 10298.8994 6830.1644 80.3347 -67880.1135 -706.1792 0.0000 0.0000 21975.8670 -27461.1829 310.5521 -49437.0498 -27295.3071 309.2281 186.0104 224.4471 308676.9146 8.2731 7.8569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48885000 LDB: ============= START OF LOAD BALANCING ============== 69074.3 LDB: ============== END OF LOAD BALANCING =============== 69074.3 LDB: =============== DONE WITH MIGRATION ================ 69074.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69074.7 LDB: Largest compute 280 load 0.044332 is 14.8% of average load 0.300435 LDB: Average compute 0.011388 is 3.8% of average load 0.300435 LDB: TIME 69074.7 LOAD: AVG 0.300435 MAX 0.32048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69074.7 LOAD: AVG 0.300435 MAX 0.32048 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69074.7 LOAD: AVG 0.300435 MAX 0.318374 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69074.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69074.7 PRESSURE: 48885500 115.498 57.2431 40.4443 57.2431 215.538 191.411 40.4443 191.411 -297.058 GPRESSURE: 48885500 145.168 -54.1423 223.977 247.7 120.604 344.849 200.698 126.643 -149.385 PRESSAVG: 48885500 -38.3528 -29.479 -2.84948 -29.479 -2.36304 87.4933 -2.84948 87.4933 6.20424 GPRESSAVG: 48885500 -36.8055 -30.012 -4.63544 -31.7675 -1.61581 89.4359 -3.33105 87.2956 6.11313 TIMING: 48885500 CPU: 69074.2, 0.0089689/step Wall: 69074.2, 0.0089689/step, 2.77662 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48885500 1893.1433 10584.3903 6897.5811 73.7893 -67997.1062 -558.2190 0.0000 0.0000 21873.1216 -27233.2997 309.1001 -49106.4213 -27066.5011 309.8161 11.3259 38.7957 308944.5256 -11.5039 -10.7694 PRESSURE: 48886000 233.214 -114.823 -112.141 -114.823 587.968 -136.228 -112.141 -136.228 273.181 GPRESSURE: 48886000 281.01 -115.753 -118.135 8.62502 585.446 -95.1749 -180.565 -119.358 229.899 PRESSAVG: 48886000 -15.3419 -15.4158 -22.717 -15.4158 36.71 6.26777 -22.717 6.26777 4.42842 GPRESSAVG: 48886000 -16.3902 -16.129 -23.5918 -15.0807 37.3118 7.77804 -22.4883 3.3841 5.38446 TIMING: 48886000 CPU: 69078.6, 0.00888234/step Wall: 69078.6, 0.00888234/step, 2.74859 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48886000 1826.1082 10354.2193 6869.7295 88.9009 -67733.7094 -634.8448 0.0000 0.0000 21853.7037 -27375.8924 308.8257 -49229.5962 -27204.2039 310.4708 364.7878 365.4518 310340.9205 8.5988 8.7687 PRESSURE: 48886500 -705.537 -185.696 -118.149 -185.696 35.0272 196.034 -118.149 196.034 -159.778 GPRESSURE: 48886500 -627.81 -219.03 105.883 -110.533 -50.2721 96.7497 -92.0512 67.4266 -79.7728 PRESSAVG: 48886500 -23.4947 -72.4778 -9.63032 -72.4778 69.7758 26.8015 -9.63032 26.8015 -29.0049 GPRESSAVG: 48886500 -25.027 -70.9918 -8.86526 -72.9251 69.3068 27.315 -8.58761 28.9037 -28.0784 TIMING: 48886500 CPU: 69083, 0.00884976/step Wall: 69083, 0.00884976/step, 2.73728 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48886500 1864.4684 10308.8668 6860.8360 83.9074 -67926.0662 -563.7646 0.0000 0.0000 21954.1261 -27417.6261 310.2448 -49371.7521 -27236.3252 309.8749 -276.7624 -252.6183 310824.0463 5.7587 5.4004 LDB: ============= START OF LOAD BALANCING ============== 69088.5 LDB: ============== END OF LOAD BALANCING =============== 69088.5 LDB: =============== DONE WITH MIGRATION ================ 69088.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69088.9 LDB: Largest compute 280 load 0.039156 is 13.1% of average load 0.299763 LDB: Average compute 0.011338 is 3.8% of average load 0.299763 LDB: TIME 69088.9 LOAD: AVG 0.299763 MAX 0.323833 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69088.9 LOAD: AVG 0.299763 MAX 0.323833 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69088.9 LOAD: AVG 0.299763 MAX 0.317652 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69088.9 LDB: =============== DONE WITH MIGRATION ================ 69088.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48887000 -37.2527 44.7174 255.791 44.7174 355.304 24.3963 255.791 24.3963 -377.704 GPRESSURE: 48887000 27.4704 127.748 262.166 -134.225 361.721 31.096 160.539 103.642 -368.91 PRESSAVG: 48887000 20.4421 -41.2398 -10.2984 -41.2398 -10.2329 -8.20698 -10.2984 -8.20698 -8.01387 GPRESSAVG: 48887000 22.3399 -41.7944 -10.6537 -41.6392 -8.72908 -8.27469 -9.65302 -9.07218 -10.2658 TIMING: 48887000 CPU: 69087.5, 0.00898181/step Wall: 69087.5, 0.00898181/step, 2.77688 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48887000 1831.4030 10361.7446 6927.8802 85.3903 -67964.7250 -466.9440 0.0000 0.0000 21912.6149 -27312.6359 309.6582 -49225.2508 -27149.6938 309.5182 -19.8844 6.7606 311336.4222 0.7318 1.1150 PRESSURE: 48887500 652.575 -154.123 -219.234 -154.123 957.138 -1.07296 -219.234 -1.07296 266.644 GPRESSURE: 48887500 548.404 -50.6789 -77.8509 -137.078 995.955 4.20862 -121.292 69.5466 328.136 PRESSAVG: 48887500 -14.0066 -41.6202 -101.215 -41.6202 75.3225 45.3038 -101.215 45.3038 -8.63946 GPRESSAVG: 48887500 -11.8754 -40.9112 -99.3086 -41.6764 72.6772 44.1785 -99.6759 43.8807 -6.1248 TIMING: 48887500 CPU: 69092, 0.00887574/step Wall: 69092, 0.00887574/step, 2.74285 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48887500 1881.4914 10309.8309 6888.1390 76.0308 -68031.1566 -438.1560 0.0000 0.0000 21957.0982 -27356.7224 310.2868 -49313.8206 -27185.1250 310.0416 625.4520 624.1651 310823.6452 17.5588 18.2257 PRESSURE: 48888000 67.1902 195.378 -132.788 195.378 61.0759 276.267 -132.788 276.267 -119.677 GPRESSURE: 48888000 58.3159 243.994 -225.963 235.105 -25.1749 218.338 -104.414 424.558 -40.8373 PRESSAVG: 48888000 -8.99681 23.7225 -34.5796 23.7225 13.5278 30.9579 -34.5796 30.9579 -9.27988 GPRESSAVG: 48888000 -8.34649 24.1324 -34.9645 20.0406 13.9728 32.3011 -33.9831 31.6919 -8.85031 TIMING: 48888000 CPU: 69096.4, 0.00889053/step Wall: 69096.4, 0.00889053/step, 2.74619 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48888000 1854.9637 10249.0882 6901.6151 86.9622 -67781.8767 -695.8873 0.0000 0.0000 22218.9410 -27166.1938 313.9871 -49385.1348 -26984.5923 310.2059 2.8630 -2.5654 311145.9111 -1.5830 -1.0747 PRESSURE: 48888500 585.001 -102.801 285.617 -102.801 571.211 656.097 285.617 656.097 126.1 GPRESSURE: 48888500 551.228 -120.92 170.559 91.4786 664.864 590.252 88.9927 391.331 145.018 PRESSAVG: 48888500 23.117 -15.4782 -16.3147 -15.4782 -17.734 14.2913 -16.3147 14.2913 2.38899 GPRESSAVG: 48888500 23.7162 -15.6009 -16.3799 -12.822 -17.61 14.1896 -15.4958 12.6781 2.43587 TIMING: 48888500 CPU: 69100.8, 0.0088854/step Wall: 69100.8, 0.0088854/step, 2.74337 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48888500 1845.7421 10314.2775 6846.6979 97.3497 -67938.6210 -524.7548 0.0000 0.0000 21855.4451 -27503.8636 308.8503 -49359.3086 -27330.7191 309.6032 427.4373 453.7033 309842.9702 2.5907 2.8474 LDB: ============= START OF LOAD BALANCING ============== 69102.8 LDB: ============== END OF LOAD BALANCING =============== 69102.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69102.8 LDB: ============= START OF LOAD BALANCING ============== 69103.1 LDB: Largest compute 83 load 0.039257 is 13.1% of average load 0.300008 LDB: Average compute 0.011369 is 3.8% of average load 0.300008 LDB: TIME 69103.1 LOAD: AVG 0.300008 MAX 0.325414 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69103.1 LOAD: AVG 0.300008 MAX 0.325414 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69103.1 LOAD: AVG 0.300008 MAX 0.316618 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69103.2 LDB: =============== DONE WITH MIGRATION ================ 69103.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48889000 694.205 -60.317 320.089 -60.317 438.365 472.704 320.089 472.704 -130.348 GPRESSURE: 48889000 683.713 0.50382 80.4038 73.5815 468.295 273.827 191.502 305.536 -24.1179 PRESSAVG: 48889000 -41.2128 11.5399 -9.14485 11.5399 130.207 42.2105 -9.14485 42.2105 1.24866 GPRESSAVG: 48889000 -40.209 11.3527 -8.94067 12.166 131.19 43.1821 -10.2829 44.448 1.98555 TIMING: 48889000 CPU: 69105.3, 0.00891986/step Wall: 69105.3, 0.00891986/step, 2.75277 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48889000 1854.5457 10513.1660 6861.9122 83.7434 -67974.8446 -490.0633 0.0000 0.0000 21953.4909 -27198.0496 310.2359 -49151.5405 -27033.1893 309.7803 334.0738 375.9634 310188.8388 30.0808 30.9887 PRESSURE: 48889500 -287.199 -133.422 160.531 -133.422 -58.2849 142.748 160.531 142.748 90.6802 GPRESSURE: 48889500 -210.453 -58.9477 195.652 -142.642 -29.1755 156.915 76.6164 203.752 71.3809 PRESSAVG: 48889500 -28.1682 -33.6369 -51.939 -33.6369 31.1423 -9.88115 -51.939 -9.88115 23.2918 GPRESSAVG: 48889500 -27.9644 -33.5878 -52.6193 -37.2092 29.2276 -11.3935 -51.6199 -12.4797 24.774 TIMING: 48889500 CPU: 69109.7, 0.00877575/step Wall: 69109.7, 0.00877575/step, 2.70708 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48889500 1878.6326 10363.0738 6960.2096 85.8059 -67494.8840 -799.0581 0.0000 0.0000 21933.5448 -27072.6756 309.9540 -49006.2203 -26898.6937 311.7195 -84.9345 -56.0825 311314.7486 8.7553 8.6791 WRITING COORDINATES TO DCD FILE AT STEP 48890000 WRITING COORDINATES TO RESTART FILE AT STEP 48890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48890000 139.01 152.517 -165.184 152.517 -327.324 357.525 -165.184 357.525 -225.336 GPRESSURE: 48890000 12.8635 -22.5056 -179.801 95.3012 -83.8129 389.037 -19.5065 258.747 -296.347 PRESSAVG: 48890000 -43.2316 49.2099 1.7212 49.2099 47.6894 15.6901 1.7212 15.6901 11.0372 GPRESSAVG: 48890000 -43.8447 48.4227 -1.73098 49.6117 47.0431 15.4165 2.95508 16.9599 11.9962 TIMING: 48890000 CPU: 69114.1, 0.00881011/step Wall: 69114.1, 0.00881011/step, 2.71645 hours remaining, 3769.523438 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: 48890000 1877.0316 10311.3851 6903.2070 81.6220 -67851.6533 -567.5149 0.0000 0.0000 22024.2898 -27221.6327 311.2364 -49245.9225 -27040.5511 310.5002 -137.8834 -122.4323 310588.4808 5.1650 5.0649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48890000 LDB: ============= START OF LOAD BALANCING ============== 69116.9 LDB: ============== END OF LOAD BALANCING =============== 69116.9 LDB: =============== DONE WITH MIGRATION ================ 69116.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69117.3 LDB: Largest compute 121 load 0.039082 is 13.0% of average load 0.300540 LDB: Average compute 0.011364 is 3.8% of average load 0.300540 LDB: TIME 69117.3 LOAD: AVG 0.30054 MAX 0.321757 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69117.3 LOAD: AVG 0.30054 MAX 0.321757 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69117.3 LOAD: AVG 0.30054 MAX 0.318443 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69117.3 LDB: =============== DONE WITH MIGRATION ================ 69117.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48890500 -46.1149 164.298 121.318 164.298 434.032 -338.207 121.318 -338.207 380.116 GPRESSURE: 48890500 140.369 132.508 172.135 245.846 301.315 -502.44 23.1241 -132.913 406.536 PRESSAVG: 48890500 -12.4614 29.2354 101.578 29.2354 -1.41455 12.1185 101.578 12.1185 -11.1342 GPRESSAVG: 48890500 -9.86923 30.9452 101.239 28.7607 -2.20316 13.0158 100.133 14.5263 -12.4539 TIMING: 48890500 CPU: 69118.5, 0.00884012/step Wall: 69118.5, 0.00884012/step, 2.72448 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48890500 1901.3216 10387.1644 6921.6852 73.1585 -67731.9502 -647.2944 0.0000 0.0000 21977.7827 -27118.1323 310.5791 -49095.9149 -26948.0618 311.2398 256.0109 282.7397 310950.2275 -8.3367 -8.1754 PRESSURE: 48891000 -171.212 72.5346 66.5339 72.5346 60.5275 -81.2001 66.5339 -81.2001 -466.348 GPRESSURE: 48891000 -180.527 -0.10359 101.33 55.7322 -22.8024 -452.87 -3.48879 11.1286 -345.724 PRESSAVG: 48891000 -7.51723 107.595 34.9941 107.595 -12.6349 -28.2867 34.9941 -28.2867 -3.58062 GPRESSAVG: 48891000 -7.082 108.553 36.3792 107.135 -12.9393 -28.4859 32.5918 -30.613 -2.44931 TIMING: 48891000 CPU: 69122.9, 0.00885479/step Wall: 69122.9, 0.00885479/step, 2.72777 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48891000 1840.4970 10306.2300 6877.4890 92.6542 -67570.6469 -847.4358 0.0000 0.0000 22128.4316 -27172.7808 312.7080 -49301.2125 -26996.4627 309.7910 -192.3441 -183.0178 310539.6828 -7.9109 -7.4902 PRESSURE: 48891500 -246.698 -173.904 219.681 -173.904 -57.7671 214.98 219.681 214.98 68.702 GPRESSURE: 48891500 -161.301 -248.746 131.983 140.46 -220.043 -38.825 248.196 102.972 151.979 PRESSAVG: 48891500 33.8077 38.1813 -3.9605 38.1813 -7.05704 7.47687 -3.9605 7.47687 -26.3085 GPRESSAVG: 48891500 34.4718 41.7257 -4.50467 39.3189 -7.50236 8.37423 -2.97462 7.41507 -27.1738 TIMING: 48891500 CPU: 69127.4, 0.00884871/step Wall: 69127.4, 0.00884871/step, 2.72466 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48891500 1854.8855 10469.0204 6871.3084 83.0208 -67641.2280 -630.2546 0.0000 0.0000 21915.4584 -27077.7891 309.6984 -48993.2475 -26908.7361 311.4199 -78.5878 -76.4548 311762.8777 0.1474 -0.0681 LDB: ============= START OF LOAD BALANCING ============== 69131.1 LDB: ============== END OF LOAD BALANCING =============== 69131.1 LDB: =============== DONE WITH MIGRATION ================ 69131.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69131.4 LDB: Largest compute 112 load 0.038595 is 12.9% of average load 0.299501 LDB: Average compute 0.011374 is 3.8% of average load 0.299501 LDB: TIME 69131.4 LOAD: AVG 0.299501 MAX 0.333549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69131.4 LOAD: AVG 0.299501 MAX 0.333549 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69131.4 LOAD: AVG 0.299501 MAX 0.316231 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69131.4 LDB: =============== DONE WITH MIGRATION ================ 69131.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48892000 -601.142 -67.8043 -195.141 -67.8043 -569.591 407.614 -195.141 407.614 -268.847 GPRESSURE: 48892000 -580.525 -20.9852 -332.662 96.0903 -443.111 384.438 -258.939 67.3138 -317.465 PRESSAVG: 48892000 51.9259 -4.22377 -6.17871 -4.22377 17.1445 5.3895 -6.17871 5.3895 -18.1425 GPRESSAVG: 48892000 51.4142 -5.58108 -6.11468 -3.93296 16.2017 4.84129 -4.63178 5.18609 -17.7599 TIMING: 48892000 CPU: 69131.8, 0.00887832/step Wall: 69131.8, 0.00887832/step, 2.73255 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48892000 1941.1457 10516.8701 6900.5268 80.5454 -67685.3153 -741.5846 0.0000 0.0000 22001.7225 -26986.0894 310.9175 -48987.8120 -26821.3382 310.8617 -479.8600 -447.0339 311171.2951 16.9760 16.6187 PRESSURE: 48892500 -388.698 -91.5928 373.728 -91.5928 29.0132 303.529 373.728 303.529 210.298 GPRESSURE: 48892500 -205.502 -63.5091 259.878 -96.4243 -45.0393 191.906 329.883 40.1493 134.397 PRESSAVG: 48892500 -80.9245 -16.7835 5.82658 -16.7835 64.5324 -40.4401 5.82658 -40.4401 18.2062 GPRESSAVG: 48892500 -80.0431 -17.1793 3.32857 -16.1266 62.1821 -40.1945 4.46045 -41.9529 18.7751 TIMING: 48892500 CPU: 69136.2, 0.0088589/step Wall: 69136.2, 0.0088589/step, 2.72534 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48892500 1820.2086 10235.3019 6908.2947 80.9825 -67483.3673 -882.4090 0.0000 0.0000 21945.3683 -27375.6202 310.1211 -49320.9885 -27204.8585 309.8924 -49.7957 -38.7149 310457.7213 0.6047 0.3047 PRESSURE: 48893000 -488.197 -119.584 -31.5774 -119.584 -84.0557 4.12189 -31.5774 4.12189 422.83 GPRESSURE: 48893000 -278.108 -53.4996 -28.6722 -124.826 -40.9578 -45.6604 85.448 3.59638 256.079 PRESSAVG: 48893000 -7.86864 21.6101 31.4917 21.6101 10.4491 27.6168 31.4917 27.6168 5.51303 GPRESSAVG: 48893000 -8.51728 21.4804 31.5531 23.003 8.84611 27.4446 29.435 28.3724 5.45268 TIMING: 48893000 CPU: 69140.7, 0.00891699/step Wall: 69140.7, 0.00891699/step, 2.74197 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48893000 1911.9149 10262.5561 6859.5755 87.7754 -67981.5163 -443.8096 0.0000 0.0000 21942.7207 -27360.7833 310.0837 -49303.5040 -27186.7459 310.5119 -49.8073 -20.9957 309036.5866 2.6978 1.9272 LDB: ============= START OF LOAD BALANCING ============== 69145.3 LDB: ============== END OF LOAD BALANCING =============== 69145.3 LDB: =============== DONE WITH MIGRATION ================ 69145.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69145.7 LDB: Largest compute 112 load 0.040222 is 13.4% of average load 0.300884 LDB: Average compute 0.011388 is 3.8% of average load 0.300884 LDB: TIME 69145.7 LOAD: AVG 0.300884 MAX 0.325109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69145.7 LOAD: AVG 0.300884 MAX 0.325109 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69145.7 LOAD: AVG 0.300884 MAX 0.318876 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69145.7 LDB: =============== DONE WITH MIGRATION ================ 69145.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48893500 -54.9591 -445.305 354.026 -445.305 70.9016 143.175 354.026 143.175 -503.891 GPRESSURE: 48893500 -35.3726 -418.168 205.258 -594.201 103.692 85.6028 340.016 11.2949 -427.243 PRESSAVG: 48893500 6.17854 15.3814 -29.3049 15.3814 29.6315 34.8151 -29.3049 34.8151 19.889 GPRESSAVG: 48893500 6.03945 15.4819 -29.3387 15.4929 30.1142 34.8114 -28.4251 33.5183 19.6837 TIMING: 48893500 CPU: 69145.2, 0.00894109/step Wall: 69145.2, 0.00894109/step, 2.74814 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48893500 1869.1546 10379.0533 6851.4009 94.0910 -67906.5367 -631.3128 0.0000 0.0000 21768.4566 -27575.6931 307.6211 -49344.1497 -27401.3747 309.0622 -162.6494 -119.6411 309708.3988 18.5663 18.6124 PRESSURE: 48894000 365.226 -10.9424 -234.298 -10.9424 280.047 66.238 -234.298 66.238 70.2566 GPRESSURE: 48894000 434.635 -48.0525 -2.27706 266.215 161.437 -15.0812 -164.893 -176.756 226.916 PRESSAVG: 48894000 7.91119 25.6527 14.7524 25.6527 5.30046 -78.6573 14.7524 -78.6573 -14.8726 GPRESSAVG: 48894000 7.34893 25.347 14.3848 26.5225 5.47051 -80.0709 15.5954 -79.2926 -14.7051 TIMING: 48894000 CPU: 69149.6, 0.00878916/step Wall: 69149.6, 0.00878916/step, 2.70023 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48894000 1873.6085 10252.0503 6935.4979 82.6802 -68028.3680 -499.1246 0.0000 0.0000 21795.3076 -27588.3481 308.0005 -49383.6557 -27422.6189 308.6269 238.5099 274.3294 309264.5279 -0.5536 -0.6286 PRESSURE: 48894500 -599.059 352.322 508.023 352.322 -371.094 -543.66 508.023 -543.66 549.596 GPRESSURE: 48894500 -572.452 384.08 369.272 240.535 -135.297 -481.048 617.532 -434.284 386.784 PRESSAVG: 48894500 20.9093 12.2559 19.64 12.2559 -35.3706 -41.4554 19.64 -41.4554 -14.4563 GPRESSAVG: 48894500 21.4187 12.632 21.297 13.5696 -36.5645 -40.2795 17.4198 -39.6188 -14.0603 TIMING: 48894500 CPU: 69154, 0.00881343/step Wall: 69154, 0.00881343/step, 2.70646 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48894500 1852.8843 10250.1471 6879.0030 72.2472 -67984.3150 -519.7560 0.0000 0.0000 21945.5816 -27504.2078 310.1241 -49449.7894 -27333.9445 309.0075 -140.1859 -106.9886 310685.4943 -9.6392 -9.7353 LDB: ============= START OF LOAD BALANCING ============== 69159.4 LDB: ============== END OF LOAD BALANCING =============== 69159.4 LDB: =============== DONE WITH MIGRATION ================ 69159.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69159.8 LDB: Largest compute 121 load 0.040463 is 13.5% of average load 0.298857 LDB: Average compute 0.011334 is 3.8% of average load 0.298857 LDB: TIME 69159.8 LOAD: AVG 0.298857 MAX 0.327454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69159.8 LOAD: AVG 0.298857 MAX 0.327454 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69159.8 LOAD: AVG 0.298857 MAX 0.316346 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69159.8 LDB: =============== DONE WITH MIGRATION ================ 69159.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48895000 WRITING COORDINATES TO RESTART FILE AT STEP 48895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48895000 -998.691 305.215 -97.6822 305.215 -412.959 -119.421 -97.6822 -119.421 -367.835 GPRESSURE: 48895000 -892.786 165.273 -24.3499 144.851 -447.3 -51.1636 -71.7695 -262.044 -374.459 PRESSAVG: 48895000 13.6766 -66.4777 -6.51908 -66.4777 24.5556 40.3597 -6.51908 40.3597 16.5982 GPRESSAVG: 48895000 15.2717 -66.5874 -9.24249 -67.2525 25.4117 40.4057 -6.07675 37.6143 16.8087 TIMING: 48895000 CPU: 69158.4, 0.00890963/step Wall: 69158.4, 0.00890963/step, 2.73476 hours remaining, 3769.523438 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: 48895000 1837.7017 10260.5844 6840.0048 90.4236 -67673.6642 -759.3532 0.0000 0.0000 21980.8748 -27423.4281 310.6228 -49404.3029 -27250.2159 310.6170 -593.1619 -571.5147 311965.6272 18.2768 19.1640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48895000 PRESSURE: 48895500 3.91838 107.88 -51.5725 107.88 -69.0143 393.489 -51.5725 393.489 -427.69 GPRESSURE: 48895500 50.2307 68.9005 -181.014 276.586 72.9116 307.678 56.4317 449.209 -527.034 PRESSAVG: 48895500 -0.251276 -5.50343 5.11249 -5.50343 2.22162 33.2525 5.11249 33.2525 -17.1378 GPRESSAVG: 48895500 0.168135 -4.8797 5.03131 -4.00339 1.60712 34.9118 5.74145 35.2019 -17.6093 TIMING: 48895500 CPU: 69162.8, 0.00885543/step Wall: 69162.8, 0.00885543/step, 2.7169 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48895500 1875.1653 10345.9770 6904.4824 73.2587 -67693.5035 -874.1047 0.0000 0.0000 21963.5067 -27405.2180 310.3774 -49368.7248 -27235.8468 309.9106 -164.2621 -134.6305 310175.5328 -5.0558 -5.2780 PRESSURE: 48896000 -92.625 -145.235 -204.846 -145.235 -254.756 337.396 -204.846 337.396 -448.209 GPRESSURE: 48896000 -112.018 -282.052 -127.549 -226.45 -220.304 340.691 -161.181 90.67 -423.809 PRESSAVG: 48896000 -69.8367 12.7661 12.3389 12.7661 44.3526 -54.0853 12.3389 -54.0853 16.6849 GPRESSAVG: 48896000 -70.6415 13.3308 13.3518 9.52739 43.9858 -56.0574 13.8654 -55.3371 16.0696 TIMING: 48896000 CPU: 69167.3, 0.00888221/step Wall: 69167.3, 0.00888221/step, 2.72388 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48896000 1872.8668 10385.0318 6892.4089 99.8453 -68108.4500 -573.4853 0.0000 0.0000 22125.1128 -27306.6698 312.6611 -49431.7826 -27125.9003 309.8556 -265.1967 -252.0439 309603.8811 -2.9331 -3.5287 PRESSURE: 48896500 -266.431 -195.741 -212.63 -195.741 -196.521 -135.369 -212.63 -135.369 -460.768 GPRESSURE: 48896500 -91.3244 -181.485 -261.47 -130.137 -236.369 -177.614 -100.828 -58.0751 -589.188 PRESSAVG: 48896500 52.4054 -6.76881 13.2857 -6.76881 -76.7644 42.3459 13.2857 42.3459 18.7788 GPRESSAVG: 48896500 52.5883 -5.88321 11.8489 -4.08153 -76.5196 42.9198 13.2634 43.3828 18.8882 TIMING: 48896500 CPU: 69171.8, 0.00893279/step Wall: 69171.8, 0.00893279/step, 2.73815 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48896500 1928.0435 10444.8423 6890.7982 78.7780 -67724.9667 -646.6385 0.0000 0.0000 21874.1012 -27155.0420 309.1140 -49029.1432 -26981.4430 310.4613 -307.9065 -305.6270 310450.2586 -1.8601 -1.6810 LDB: ============= START OF LOAD BALANCING ============== 69173.7 LDB: ============== END OF LOAD BALANCING =============== 69173.7 LDB: =============== DONE WITH MIGRATION ================ 69173.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69174.1 LDB: Largest compute 280 load 0.045376 is 15.1% of average load 0.300036 LDB: Average compute 0.011395 is 3.8% of average load 0.300036 LDB: TIME 69174.1 LOAD: AVG 0.300036 MAX 0.333475 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69174.1 LOAD: AVG 0.300036 MAX 0.333475 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69174.1 LOAD: AVG 0.300036 MAX 0.317848 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69174.1 LDB: =============== DONE WITH MIGRATION ================ 69174.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48897000 32.0904 -280.285 106.855 -280.285 731.159 100.324 106.855 100.324 -492.718 GPRESSURE: 48897000 103.523 -331.389 121.141 -338.289 668.953 -17.9464 146.378 -55.13 -462.006 PRESSAVG: 48897000 22.6637 -9.40274 -32.74 -9.40274 -6.27515 17.2791 -32.74 17.2791 -30.657 GPRESSAVG: 48897000 21.1065 -9.06856 -32.5096 -11.566 -4.50153 15.84 -32.411 19.4006 -27.3163 TIMING: 48897000 CPU: 69176.2, 0.00892421/step Wall: 69176.2, 0.00892421/step, 2.73428 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48897000 1872.7607 10439.0970 6825.5494 73.1692 -67820.7948 -683.6520 0.0000 0.0000 21834.6397 -27459.2309 308.5563 -49293.8705 -27285.5292 310.3139 90.1772 103.4902 309960.9638 -4.7561 -3.5704 PRESSURE: 48897500 46.0343 -43.0292 185.88 -43.0292 237.339 -177.722 185.88 -177.722 -123.398 GPRESSURE: 48897500 22.042 -185.531 77.8223 -150.671 311.808 -244.815 157.607 29.523 -102.238 PRESSAVG: 48897500 66.9931 -21.5817 -6.00876 -21.5817 -49.333 3.8006 -6.00876 3.8006 29.3033 GPRESSAVG: 48897500 67.5905 -20.8243 -7.36519 -18.4631 -50.8207 2.99542 -6.25388 2.86402 30.1958 TIMING: 48897500 CPU: 69180.7, 0.0089152/step Wall: 69180.7, 0.0089152/step, 2.73028 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48897500 1921.9118 10346.7071 6893.8646 82.4544 -68053.0792 -525.7024 0.0000 0.0000 22035.6781 -27298.1656 311.3973 -49333.8437 -27127.0463 310.6199 53.3251 77.2041 309256.0512 15.6545 15.6552 PRESSURE: 48898000 184.804 -25.2585 -85.5046 -25.2585 -583.873 82.5565 -85.5046 82.5565 238.458 GPRESSURE: 48898000 133.027 -375.955 132.198 75.6631 -383.143 -66.2394 -303.125 50.7938 122.368 PRESSAVG: 48898000 54.4182 10.3583 11.6825 10.3583 -64.0154 2.75373 11.6825 2.75373 14.8561 GPRESSAVG: 48898000 54.8378 10.1247 12.3723 10.5962 -61.3852 1.40082 11.0168 2.47741 15.492 TIMING: 48898000 CPU: 69185.1, 0.00892245/step Wall: 69185.1, 0.00892245/step, 2.73126 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48898000 1881.7544 10413.6726 6826.8595 76.2944 -67704.4583 -794.8279 0.0000 0.0000 22094.1417 -27206.5636 312.2235 -49300.7053 -27026.6878 310.9442 -53.5370 -42.5828 309520.3518 1.7530 2.9815 LDB: ============= START OF LOAD BALANCING ============== 69188 LDB: ============== END OF LOAD BALANCING =============== 69188 LDB: =============== DONE WITH MIGRATION ================ 69188 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69188.3 LDB: Largest compute 280 load 0.043927 is 14.6% of average load 0.300449 LDB: Average compute 0.011362 is 3.8% of average load 0.300449 LDB: TIME 69188.3 LOAD: AVG 0.300449 MAX 0.321368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69188.3 LOAD: AVG 0.300449 MAX 0.321368 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69188.3 LOAD: AVG 0.300449 MAX 0.318309 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69188.3 LDB: =============== DONE WITH MIGRATION ================ 69188.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48898500 -658.379 -151.437 -524.943 -151.437 -407.165 98.4835 -524.943 98.4835 -369.103 GPRESSURE: 48898500 -796.275 -216.994 -539.772 -333.472 -368.74 12.6232 -495.712 416.908 -233.707 PRESSAVG: 48898500 -31.8581 -3.2132 -3.56503 -3.2132 5.61867 35.0486 -3.56503 35.0486 8.72945 GPRESSAVG: 48898500 -31.6658 -1.69063 -3.67909 -1.73633 5.37415 34.7388 -3.03402 36.3167 9.8835 TIMING: 48898500 CPU: 69189.6, 0.00882718/step Wall: 69189.6, 0.00882718/step, 2.70087 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48898500 1860.4456 10391.7994 6907.0562 76.1439 -67649.0546 -807.0424 0.0000 0.0000 22241.3311 -26979.3208 314.3035 -49220.6520 -26808.4039 311.3313 -478.2154 -466.2406 309628.1004 -5.8367 -5.4694 PRESSURE: 48899000 -564.951 -236.828 182.428 -236.828 -221.729 112.094 182.428 112.094 23.325 GPRESSURE: 48899000 -331.681 -290.184 184.118 -140.327 -307.957 150.124 197.141 -110.955 -38.9786 PRESSAVG: 48899000 -29.9682 -82.9843 57.9236 -82.9843 22.2109 8.52014 57.9236 8.52014 53.9687 GPRESSAVG: 48899000 -31.0444 -84.7329 57.677 -84.6079 21.6895 9.13846 58.0606 7.80389 53.3711 TIMING: 48899000 CPU: 69194, 0.00880098/step Wall: 69194, 0.00880098/step, 2.69163 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48899000 1841.3424 10326.1473 6887.3134 70.3948 -67667.9767 -677.2998 0.0000 0.0000 21653.9171 -27566.1616 306.0024 -49220.0787 -27393.9214 310.3424 -254.4519 -226.2054 311871.6964 15.4038 14.6721 PRESSURE: 48899500 343.249 -298.835 682.706 -298.835 -311.021 175.921 682.706 175.921 -415.089 GPRESSURE: 48899500 244.764 -270.647 546.247 -11.1764 -292.503 140.787 605.171 42.702 -300.691 PRESSAVG: 48899500 15.8787 1.59402 -29.1582 1.59402 -37.0098 15.4623 -29.1582 15.4623 9.46491 GPRESSAVG: 48899500 16.1661 2.68357 -28.6689 2.09404 -34.2016 16.3132 -31.0007 16.6569 8.64946 TIMING: 48899500 CPU: 69198.4, 0.00883015/step Wall: 69198.4, 0.00883015/step, 2.69933 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48899500 1856.8041 10512.8100 6900.0526 82.7105 -67645.4616 -731.1034 0.0000 0.0000 21806.3136 -27217.8741 308.1560 -49024.1877 -27052.0256 310.0942 -127.6205 -116.1432 310868.0007 -3.8887 -3.1287 LDB: ============= START OF LOAD BALANCING ============== 69202.1 LDB: ============== END OF LOAD BALANCING =============== 69202.1 LDB: =============== DONE WITH MIGRATION ================ 69202.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69202.4 LDB: Largest compute 121 load 0.039462 is 13.1% of average load 0.300582 LDB: Average compute 0.011371 is 3.8% of average load 0.300582 LDB: TIME 69202.4 LOAD: AVG 0.300582 MAX 0.322756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69202.4 LOAD: AVG 0.300582 MAX 0.322756 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69202.4 LOAD: AVG 0.300582 MAX 0.318257 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69202.4 LDB: =============== DONE WITH MIGRATION ================ 69202.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48900000 WRITING COORDINATES TO RESTART FILE AT STEP 48900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48900000 318.177 84.0117 -27.4285 84.0117 2.24898 -132.89 -27.4285 -132.89 -256.592 GPRESSURE: 48900000 164.197 -110.746 -141.776 -0.514022 136.515 -247.55 -3.04991 48.0231 -115.307 PRESSAVG: 48900000 -13.4144 48.7219 -14.5381 48.7219 77.246 54.2166 -14.5381 54.2166 9.91818 GPRESSAVG: 48900000 -13.9592 49.1433 -13.9239 49.9052 76.8301 52.8382 -14.306 55.2312 9.66262 TIMING: 48900000 CPU: 69202.8, 0.00887048/step Wall: 69202.8, 0.00887048/step, 2.71042 hours remaining, 3769.523438 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: 48900000 1843.0784 10286.2490 6856.5382 87.7784 -67718.2242 -804.6384 0.0000 0.0000 21891.0115 -27558.2072 309.3529 -49449.2187 -27391.6577 310.1790 21.2778 61.8018 310495.7011 24.5833 24.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48900000 PRESSURE: 48900500 71.115 169.09 -39.7865 169.09 581.5 -21.3135 -39.7865 -21.3135 204.493 GPRESSURE: 48900500 102.69 217.542 -141.66 112.166 523.347 -141.708 -84.933 116.209 200.391 PRESSAVG: 48900500 -48.7943 78.6822 25.9811 78.6822 5.89788 32.9285 25.9811 32.9285 9.28677 GPRESSAVG: 48900500 -52.0107 81.9241 25.3999 76.9565 3.44877 33.845 27.7778 34.5933 10.1202 TIMING: 48900500 CPU: 69207.2, 0.00878268/step Wall: 69207.2, 0.00878268/step, 2.68238 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48900500 1839.7610 10159.5737 6868.7457 89.1032 -67732.9816 -609.8331 0.0000 0.0000 22020.0486 -27365.5825 311.1764 -49385.6311 -27183.3856 310.0672 285.7026 275.4756 312104.4169 -11.2032 -12.8139 PRESSURE: 48901000 307.159 332.398 46.3962 332.398 -546.365 -219.393 46.3962 -219.393 -270.874 GPRESSURE: 48901000 275.762 173.37 -96.8801 277.676 -393.789 -211.458 158.654 -125.157 -255.597 PRESSAVG: 48901000 -9.39254 89.4013 2.75777 89.4013 57.6743 32.4227 2.75777 32.4227 -30.2708 GPRESSAVG: 48901000 -9.421 86.5668 3.7194 89.048 55.9372 33.0251 3.70211 31.4404 -31.1786 TIMING: 48901000 CPU: 69211.6, 0.00884434/step Wall: 69211.6, 0.00884434/step, 2.69998 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48901000 1866.3326 10313.4924 6860.8247 91.1728 -67714.4716 -810.5796 0.0000 0.0000 22087.9844 -27305.2444 312.1365 -49393.2288 -27132.5047 309.8015 -170.0265 -124.5417 311226.8642 6.0036 5.1125 LDB: ============= START OF LOAD BALANCING ============== 69216.2 LDB: ============== END OF LOAD BALANCING =============== 69216.2 LDB: =============== DONE WITH MIGRATION ================ 69216.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69216.5 LDB: Largest compute 121 load 0.040092 is 13.3% of average load 0.300742 LDB: Average compute 0.011374 is 3.8% of average load 0.300742 LDB: TIME 69216.6 LOAD: AVG 0.300742 MAX 0.323579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69216.6 LOAD: AVG 0.300742 MAX 0.323579 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69216.6 LOAD: AVG 0.300742 MAX 0.31656 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69216.6 LDB: =============== DONE WITH MIGRATION ================ 69216.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48901500 282.441 441.002 -92.0671 441.002 402.515 45.1417 -92.0671 45.1417 -280.74 GPRESSURE: 48901500 307.92 592.131 -61.5628 302.45 498.732 93.8313 -153.015 2.17021 -347.051 PRESSAVG: 48901500 -33.2346 56.0895 -36.1881 56.0895 103.6 2.53539 -36.1881 2.53539 21.8061 GPRESSAVG: 48901500 -33.8294 56.9518 -37.5963 58.7756 103.916 2.42386 -35.3451 0.500158 21.9555 TIMING: 48901500 CPU: 69216, 0.00882598/step Wall: 69216, 0.00882597/step, 2.69315 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48901500 1832.0060 10259.9450 6883.9514 87.8776 -67525.8180 -838.4140 0.0000 0.0000 22130.7289 -27169.7232 312.7405 -49300.4521 -26989.6155 310.7830 134.7384 153.2002 310662.1370 30.7240 30.6808 PRESSURE: 48902000 -110.3 0.509468 -47.5255 0.509468 -269.767 148.935 -47.5255 148.935 -163.064 GPRESSURE: 48902000 -135.907 -92.6514 -22.1438 -259.792 -190.297 39.2641 3.66031 342.534 -168.284 PRESSAVG: 48902000 -45.0346 2.07835 -5.39049 2.07835 43.1523 22.5436 -5.39049 22.5436 11.7601 GPRESSAVG: 48902000 -47.0421 -0.0218178 -5.26645 2.47347 44.1716 22.8615 -5.58536 22.3466 10.0427 TIMING: 48902000 CPU: 69220.4, 0.00876822/step Wall: 69220.4, 0.00876823/step, 2.67431 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48902000 1837.6240 10303.6814 6884.8668 82.4471 -67550.4955 -747.3547 0.0000 0.0000 21845.8339 -27343.3971 308.7145 -49189.2310 -27170.3323 310.5641 -181.0436 -164.8294 312204.3682 3.2926 2.3907 PRESSURE: 48902500 89.1776 150.888 -84.3886 150.888 -153.361 -190.435 -84.3886 -190.435 546.283 GPRESSURE: 48902500 115.08 302.867 -121.899 -18.9254 -124.668 -291.843 -97.9828 -7.35344 549.334 PRESSAVG: 48902500 -13.0831 26.8271 -36.2292 26.8271 -11.9185 -10.6629 -36.2292 -10.6629 16.5098 GPRESSAVG: 48902500 -15.3662 27.9861 -36.2492 27.8942 -12.4976 -12.191 -35.207 -10.235 16.7539 TIMING: 48902500 CPU: 69224.8, 0.00878374/step Wall: 69224.8, 0.00878374/step, 2.67782 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48902500 1850.6579 10348.0771 6860.4240 76.4554 -67890.3363 -553.0312 0.0000 0.0000 21996.7812 -27310.9718 310.8476 -49307.7530 -27143.7030 310.0978 160.6998 179.9155 311396.0210 -2.8306 -3.7033 LDB: ============= START OF LOAD BALANCING ============== 69230.3 LDB: ============== END OF LOAD BALANCING =============== 69230.3 LDB: =============== DONE WITH MIGRATION ================ 69230.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69230.6 LDB: Largest compute 280 load 0.044192 is 14.8% of average load 0.298125 LDB: Average compute 0.011288 is 3.8% of average load 0.298125 LDB: TIME 69230.6 LOAD: AVG 0.298125 MAX 0.324695 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69230.6 LOAD: AVG 0.298125 MAX 0.324695 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69230.6 LOAD: AVG 0.298125 MAX 0.315754 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69230.6 LDB: =============== DONE WITH MIGRATION ================ 69230.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48903000 64.8733 -68.0061 -29.6232 -68.0061 159.823 -141.394 -29.6232 -141.394 131.915 GPRESSURE: 48903000 191.076 31.2254 184.028 27.9121 149.642 -151.24 -162.175 -119.531 9.93575 PRESSAVG: 48903000 3.0567 30.3684 -20.061 30.3684 25.2235 -28.8786 -20.061 -28.8786 1.88747 GPRESSAVG: 48903000 3.46837 28.676 -21.8594 29.902 25.4352 -28.3925 -19.9095 -29.4053 1.3851 TIMING: 48903000 CPU: 69229.2, 0.00884398/step Wall: 69229.2, 0.00884398/step, 2.69496 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48903000 1868.6092 10328.2692 6903.7788 89.5927 -67839.1380 -631.1828 0.0000 0.0000 21866.8254 -27413.2453 309.0112 -49280.0708 -27236.4904 309.3445 118.8707 116.8847 311219.6919 10.0559 10.0962 PRESSURE: 48903500 -619.437 -70.4093 -267.075 -70.4093 -718.521 518.62 -267.075 518.62 363.405 GPRESSURE: 48903500 -556.777 -7.31287 -145.376 -150.372 -538.145 597.87 -427.458 649.825 103.437 PRESSAVG: 48903500 19.2237 -71.9759 -8.00834 -71.9759 -36.2509 -12.5993 -8.00834 -12.5993 -12.802 GPRESSAVG: 48903500 19.635 -72.413 -7.93838 -73.9584 -36.4917 -13.252 -10.096 -11.376 -14.1969 TIMING: 48903500 CPU: 69233.7, 0.00890187/step Wall: 69233.7, 0.00890187/step, 2.71136 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48903500 1862.9214 10243.4691 6871.4180 81.8092 -67635.0673 -685.7397 0.0000 0.0000 22016.5621 -27244.6273 311.1272 -49261.1894 -27065.0259 309.4260 -324.8511 -330.4948 311095.4166 -9.9431 -10.3512 PRESSURE: 48904000 70.6609 -88.7877 -81.1871 -88.7877 -7.08236 -88.6864 -81.1871 -88.6864 -443.813 GPRESSURE: 48904000 -30.9216 -282.867 -194.107 -175.794 54.2535 -14.2686 -217.964 -140.264 -293.325 PRESSAVG: 48904000 61.3012 -61.7572 22.9763 -61.7572 -92.5487 -35.181 22.9763 -35.181 26.2886 GPRESSAVG: 48904000 61.0858 -63.5127 21.1011 -60.895 -91.9773 -37.2466 21.7035 -36.3366 26.4212 TIMING: 48904000 CPU: 69238.1, 0.008853/step Wall: 69238.1, 0.008853/step, 2.69525 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48904000 1876.0890 10422.9280 6855.9542 79.0247 -67696.5820 -747.0291 0.0000 0.0000 21985.1034 -27224.5116 310.6826 -49209.6150 -27050.5044 310.4925 -126.7447 -89.9978 309913.5078 -1.6530 -1.4901 PRESSURE: 48904500 373.196 213.231 51.963 213.231 -387.303 52.2346 51.963 52.2346 -336.141 GPRESSURE: 48904500 363.548 59.5806 23.5444 244.751 -339.161 -105.428 229.454 26.9115 -340.648 PRESSAVG: 48904500 15.6924 -23.9092 -60.638 -23.9092 -22.731 -44.9735 -60.638 -44.9735 -16.0076 GPRESSAVG: 48904500 17.9118 -25.7904 -61.2621 -24.8339 -23.321 -45.6051 -58.9094 -42.7942 -17.6453 TIMING: 48904500 CPU: 69242.5, 0.00882013/step Wall: 69242.5, 0.00882013/step, 2.68401 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48904500 1903.1605 10442.1156 6871.5750 79.1139 -67776.1170 -759.5037 0.0000 0.0000 22035.3710 -27204.2847 311.3930 -49239.6556 -27031.5465 310.0598 -116.7494 -105.4203 310165.8874 -7.6821 -7.6848 LDB: ============= START OF LOAD BALANCING ============== 69244.5 LDB: ============== END OF LOAD BALANCING =============== 69244.5 LDB: =============== DONE WITH MIGRATION ================ 69244.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69244.8 LDB: Largest compute 280 load 0.040700 is 13.6% of average load 0.299613 LDB: Average compute 0.011375 is 3.8% of average load 0.299613 LDB: TIME 69244.8 LOAD: AVG 0.299613 MAX 0.32596 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69244.8 LOAD: AVG 0.299613 MAX 0.32596 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69244.8 LOAD: AVG 0.299613 MAX 0.317489 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69244.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69244.8 WRITING COORDINATES TO DCD FILE AT STEP 48905000 WRITING COORDINATES TO RESTART FILE AT STEP 48905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48905000 278.232 339.602 -319.863 339.602 461.485 232.94 -319.863 232.94 -24.1967 GPRESSURE: 48905000 369.008 297.067 -159.348 234.624 364.69 34.6087 -410.619 98.6602 78.3917 PRESSAVG: 48905000 51.9021 45.1808 5.68151 45.1808 -13.6566 -35.4749 5.68151 -35.4749 -7.01977 GPRESSAVG: 48905000 51.6672 43.4949 5.82831 43.425 -13.4943 -37.489 5.75769 -34.0899 -3.28359 TIMING: 48905000 CPU: 69247, 0.00888971/step Wall: 69247, 0.00888971/step, 2.70395 hours remaining, 3769.523438 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: 48905000 1866.0459 10383.5419 6928.4766 90.6740 -67999.1343 -581.9155 0.0000 0.0000 21908.1474 -27404.1640 309.5951 -49312.3113 -27233.7301 309.8587 238.5068 270.6966 309476.0809 10.4086 11.6298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48905000 PRESSURE: 48905500 -200.036 4.93586 -132.255 4.93586 -318.141 -16.9369 -132.255 -16.9369 -173.687 GPRESSURE: 48905500 -331.241 258.287 -7.45791 -212.576 -194.135 -9.85786 -151.707 -107.78 -142.468 PRESSAVG: 48905500 -7.85841 25.9932 -44.4813 25.9932 -23.6612 15.4732 -44.4813 15.4732 -7.37543 GPRESSAVG: 48905500 -8.65955 27.4552 -47.0632 25.7962 -24.7397 16.0045 -44.856 16.379 -9.32516 TIMING: 48905500 CPU: 69251.4, 0.00879786/step Wall: 69251.4, 0.00879786/step, 2.67479 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48905500 1950.1876 10407.0867 6851.5458 86.8375 -67715.0150 -744.3848 0.0000 0.0000 22079.2190 -27084.5233 312.0126 -49163.7423 -26904.1902 310.1707 -230.6212 -222.6148 310965.9449 -12.9650 -14.2415 PRESSURE: 48906000 -221.747 158.257 151.147 158.257 -361.828 41.774 151.147 41.774 140.465 GPRESSURE: 48906000 -43.0463 2.37673 160.297 158.206 -571.203 -0.513015 -129.055 127.516 191.665 PRESSAVG: 48906000 -23.5437 49.0494 -59.3599 49.0494 9.00986 -4.40133 -59.3599 -4.40133 13.8414 GPRESSAVG: 48906000 -22.6632 47.4531 -58.2417 50.432 7.37735 -4.91535 -59.4856 -2.06532 13.645 TIMING: 48906000 CPU: 69255.7, 0.00877742/step Wall: 69255.7, 0.00877742/step, 2.66736 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48906000 1805.0169 10348.3752 6862.6680 85.2071 -67734.6028 -493.3067 0.0000 0.0000 21904.5477 -27222.0946 309.5442 -49126.6423 -27043.3334 310.8138 -147.7033 -140.8614 311546.4038 -0.2308 -0.5470 LDB: ============= START OF LOAD BALANCING ============== 69258.6 LDB: ============== END OF LOAD BALANCING =============== 69258.6 LDB: =============== DONE WITH MIGRATION ================ 69258.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69258.9 LDB: Largest compute 280 load 0.040651 is 13.6% of average load 0.299578 LDB: Average compute 0.011341 is 3.8% of average load 0.299578 LDB: TIME 69258.9 LOAD: AVG 0.299578 MAX 0.329611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69258.9 LOAD: AVG 0.299578 MAX 0.329611 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69258.9 LOAD: AVG 0.299578 MAX 0.317296 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69258.9 LDB: =============== DONE WITH MIGRATION ================ 69258.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48906500 -112.431 -280.107 -44.6273 -280.107 78.3795 -92.7287 -44.6273 -92.7287 -89.0624 GPRESSURE: 48906500 -269.482 -117.919 79.6715 -176.928 173.498 -199.057 -122.824 -412.058 43.5514 PRESSAVG: 48906500 37.8981 32.0673 42.2169 32.0673 -38.5023 -41.6075 42.2169 -41.6075 -14.4663 GPRESSAVG: 48906500 37.8982 36.7181 43.0497 33.5424 -39.2441 -40.4842 41.9012 -42.2735 -13.8726 TIMING: 48906500 CPU: 69260.1, 0.00877284/step Wall: 69260.1, 0.00877284/step, 2.66475 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48906500 1824.5839 10376.0633 6868.7838 78.0836 -67524.7417 -894.1445 0.0000 0.0000 21825.5177 -27445.8540 308.4274 -49271.3717 -27277.8965 309.8601 -41.0380 -17.4775 310061.5689 -5.0235 -5.0728 PRESSURE: 48907000 -249.307 54.5096 20.4258 54.5096 -73.8247 -49.8988 20.4258 -49.8988 -370.903 GPRESSURE: 48907000 -197.891 23.1313 -5.75566 138.027 -112.586 -31.0095 190.479 -282.59 -340.987 PRESSAVG: 48907000 9.16696 35.5177 -3.2572 35.5177 -33.3879 -14.9091 -3.2572 -14.9091 2.84697 GPRESSAVG: 48907000 9.42734 35.091 -4.18284 35.0603 -33.5377 -16.395 -0.682502 -13.4208 2.04729 TIMING: 48907000 CPU: 69264.5, 0.00875811/step Wall: 69264.5, 0.00875811/step, 2.65906 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48907000 1866.5538 10241.3650 6850.4547 79.9896 -67636.5573 -713.6610 0.0000 0.0000 21851.6431 -27460.2121 308.7966 -49311.8552 -27301.0602 308.2436 -231.3448 -217.1547 311399.8569 -7.1247 -7.3544 PRESSURE: 48907500 189.986 95.5581 -244.245 95.5581 721.03 -273.996 -244.245 -273.996 129.953 GPRESSURE: 48907500 392.296 130.883 -211.787 108.476 815.29 -288.267 -377.168 -290.491 -43.942 PRESSAVG: 48907500 -19.7504 26.581 21.2565 26.581 47.8893 -2.79452 21.2565 -2.79452 8.7035 GPRESSAVG: 48907500 -21.8619 25.4337 23.6083 28.9297 47.8714 -1.92203 22.1926 -4.28757 8.73604 TIMING: 48907500 CPU: 69268.9, 0.00881017/step Wall: 69268.9, 0.00881017/step, 2.67364 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48907500 1886.6225 10343.8225 6861.9029 76.5533 -67911.8607 -600.2053 0.0000 0.0000 21685.9414 -27657.2235 306.4550 -49343.1649 -27493.2569 307.4924 346.9899 387.8814 310307.4008 12.2808 11.5819 LDB: ============= START OF LOAD BALANCING ============== 69272.6 LDB: ============== END OF LOAD BALANCING =============== 69272.6 LDB: =============== DONE WITH MIGRATION ================ 69272.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69273 LDB: Largest compute 280 load 0.041052 is 13.7% of average load 0.300144 LDB: Average compute 0.011373 is 3.8% of average load 0.300144 LDB: TIME 69273 LOAD: AVG 0.300144 MAX 0.323789 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69273 LOAD: AVG 0.300144 MAX 0.323789 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69273 LOAD: AVG 0.300144 MAX 0.317158 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69273 LDB: =============== DONE WITH MIGRATION ================ 69273 Info: useSync: 1 useProxySync: 0 PRESSURE: 48908000 177.046 390.816 146.671 390.816 84.3909 -176.845 146.671 -176.845 -264.521 GPRESSURE: 48908000 197.033 148.229 85.1664 387.181 187.264 -218.653 47.3879 -216.254 -272.644 PRESSAVG: 48908000 74.1839 25.3077 64.6895 25.3077 -59.2174 46.4103 64.6895 46.4103 -20.6004 GPRESSAVG: 48908000 72.4659 23.7997 64.9645 27.0372 -60.5711 45.039 63.7361 45.9642 -20.257 TIMING: 48908000 CPU: 69273.3, 0.00885071/step Wall: 69273.3, 0.00885071/step, 2.68471 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48908000 1897.1485 10331.7258 6861.2608 77.9300 -67880.7778 -482.6954 0.0000 0.0000 21723.9028 -27471.5053 306.9914 -49195.4082 -27317.6500 307.6176 -1.0280 37.2172 310582.1537 -1.8780 -2.7874 PRESSURE: 48908500 -471.083 -57.8654 28.4071 -57.8654 -159.288 -145.076 28.4071 -145.076 -350.767 GPRESSURE: 48908500 -473.02 -6.77859 -141.241 -40.2874 -252.099 -79.7386 -76.4281 -75.6928 -232.508 PRESSAVG: 48908500 45.4652 40.9625 -26.24 40.9625 14.717 -18.6356 -26.24 -18.6356 -17.4994 GPRESSAVG: 48908500 43.9138 39.9949 -25.4196 37.3146 16.467 -16.7963 -27.0495 -18.8 -18.639 TIMING: 48908500 CPU: 69277.8, 0.00881839/step Wall: 69277.8, 0.00881839/step, 2.67369 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48908500 1852.7717 10217.0181 6854.2911 77.5474 -67857.3904 -632.6190 0.0000 0.0000 22009.2870 -27479.0941 311.0243 -49488.3811 -27302.1681 309.5506 -327.0460 -319.2091 309037.3999 14.2276 13.9139 PRESSURE: 48909000 -210.527 -338.352 325.078 -338.352 -402.104 -159.377 325.078 -159.377 362.149 GPRESSURE: 48909000 -51.1621 -275.358 330.998 -402.103 -494.53 -178.01 167.321 -265.821 392.6 PRESSAVG: 48909000 53.2864 -25.0064 12.3031 -25.0064 -12.0364 36.2796 12.3031 36.2796 25.4237 GPRESSAVG: 48909000 52.8834 -25.2613 13.2568 -24.2579 -13.6451 34.2264 11.5297 33.0684 24.4217 TIMING: 48909000 CPU: 69282.2, 0.00885881/step Wall: 69282.2, 0.00885881/step, 2.68471 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48909000 1859.5392 10263.5914 6914.5445 83.2423 -67784.1678 -553.2072 0.0000 0.0000 21808.3035 -27408.1540 308.1841 -49216.4576 -27237.4800 309.9610 -83.4940 -51.0307 310546.4389 22.2246 21.2200 LDB: ============= START OF LOAD BALANCING ============== 69286.8 LDB: ============== END OF LOAD BALANCING =============== 69286.8 LDB: =============== DONE WITH MIGRATION ================ 69286.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69287.1 LDB: Largest compute 280 load 0.041929 is 13.9% of average load 0.301795 LDB: Average compute 0.011389 is 3.8% of average load 0.301795 LDB: TIME 69287.1 LOAD: AVG 0.301795 MAX 0.322158 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69287.1 LOAD: AVG 0.301795 MAX 0.322158 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69287.1 LOAD: AVG 0.301795 MAX 0.319412 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69287.1 LDB: =============== DONE WITH MIGRATION ================ 69287.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48909500 -384.117 -288.211 10.4189 -288.211 -141.993 -155.666 10.4189 -155.666 108.211 GPRESSURE: 48909500 -257.041 -269.135 -216.506 56.1431 -148.405 -182.594 56.7903 -190.575 109.023 PRESSAVG: 48909500 14.7065 -5.48107 -18.6101 -5.48107 -76.0529 -10.1928 -18.6101 -10.1928 25.5297 GPRESSAVG: 48909500 14.9686 -5.05723 -18.9841 -5.60321 -74.4383 -11.0286 -18.4619 -10.9935 23.7522 TIMING: 48909500 CPU: 69286.6, 0.00887452/step Wall: 69286.6, 0.00887452/step, 2.68824 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48909500 1836.2501 10370.1516 6815.1545 79.2593 -67812.0944 -698.2148 0.0000 0.0000 22047.7915 -27361.7022 311.5685 -49409.4937 -27197.3066 309.3570 -139.2998 -98.8077 311158.4964 -11.9389 -11.9058 WRITING COORDINATES TO DCD FILE AT STEP 48910000 WRITING COORDINATES TO RESTART FILE AT STEP 48910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48910000 -191.16 231.463 394.291 231.463 -411.464 184.928 394.291 184.928 -40.9801 GPRESSURE: 48910000 -58.4565 284.133 372.796 198.779 -453.871 160.484 381.77 251.301 -41.463 PRESSAVG: 48910000 23.7335 55.153 99.3192 55.153 -50.7566 82.7792 99.3192 82.7792 -12.2963 GPRESSAVG: 48910000 23.2749 52.3157 98.3739 54.8299 -51.7198 81.4855 99.8649 84.3425 -12.978 TIMING: 48910000 CPU: 69291.1, 0.00889569/step Wall: 69291.1, 0.00889569/step, 2.69342 hours remaining, 3769.523438 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: 48910000 1910.2494 10215.3181 6866.6972 76.5920 -67273.2131 -829.8770 0.0000 0.0000 21720.2651 -27313.9684 306.9400 -49034.2335 -27141.7032 309.3947 -214.5348 -184.5967 311246.1192 -13.1065 -13.8077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48910000 PRESSURE: 48910500 -280.06 143.975 234.61 143.975 465.416 124.413 234.61 124.413 -191.951 GPRESSURE: 48910500 -297.935 147.69 155.899 -3.6771 499.497 59.7725 -22.56 141.528 -146 PRESSAVG: 48910500 -17.9198 127.12 71.5205 127.12 34.2332 60.411 71.5205 60.411 -6.3204 GPRESSAVG: 48910500 -17.953 125.375 71.1488 126.304 31.3917 59.8601 73.4459 62.0566 -5.31486 TIMING: 48910500 CPU: 69295.5, 0.00889001/step Wall: 69295.5, 0.00889001/step, 2.69046 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48910500 1830.8361 10335.2395 6888.9485 77.9392 -67566.8919 -674.8533 0.0000 0.0000 21719.7771 -27389.0048 306.9331 -49108.7819 -27227.4508 309.6132 -2.1984 18.5207 312089.6295 3.3310 2.7079 LDB: ============= START OF LOAD BALANCING ============== 69301 LDB: ============== END OF LOAD BALANCING =============== 69301 LDB: =============== DONE WITH MIGRATION ================ 69301 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69301.3 LDB: Largest compute 280 load 0.038338 is 12.8% of average load 0.300099 LDB: Average compute 0.011389 is 3.8% of average load 0.300099 LDB: TIME 69301.3 LOAD: AVG 0.300099 MAX 0.331088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69301.3 LOAD: AVG 0.300099 MAX 0.331088 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69301.3 LOAD: AVG 0.300099 MAX 0.316546 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69301.3 LDB: =============== DONE WITH MIGRATION ================ 69301.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48911000 121.403 -119.698 18.4282 -119.698 -483.24 -45.1934 18.4282 -45.1934 388.776 GPRESSURE: 48911000 50.2256 -205.74 27.2246 86.9801 -378.637 -10.4738 3.4893 -3.21138 377.897 PRESSAVG: 48911000 8.40468 41.8498 -26.4638 41.8498 -32.0119 26.4245 -26.4638 26.4245 3.79839 GPRESSAVG: 48911000 9.81159 43.4996 -25.9685 44.0695 -30.6352 28.4136 -26.9819 28.1107 2.95639 TIMING: 48911000 CPU: 69299.9, 0.00885603/step Wall: 69299.9, 0.00885603/step, 2.67895 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48911000 1828.6981 10461.2063 6858.6315 71.5496 -67447.8159 -874.1733 0.0000 0.0000 21945.9964 -27155.9074 310.1300 -49101.9038 -26985.0547 309.6708 8.9795 16.4950 310656.4427 -6.6029 -5.9557 PRESSURE: 48911500 -254.558 -56.364 41.4809 -56.364 168.107 219.056 41.4809 219.056 74.6564 GPRESSURE: 48911500 -168.04 92.0243 172.813 -149.424 131.453 -13.6386 -30.3351 362.017 99.6955 PRESSAVG: 48911500 23.8962 25.3827 -34.0872 25.3827 -3.84852 -12.4683 -34.0872 -12.4683 9.63362 GPRESSAVG: 48911500 25.3537 28.0732 -33.0353 22.1004 -2.03694 -8.8044 -33.1822 -11.303 8.08582 TIMING: 48911500 CPU: 69304.4, 0.00884148/step Wall: 69304.4, 0.00884148/step, 2.67332 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48911500 1879.8994 10429.4172 6875.0240 94.7285 -67862.0904 -635.1259 0.0000 0.0000 21999.2934 -27218.8538 310.8831 -49218.1472 -27038.2751 310.1838 -3.9316 21.0360 310806.6316 9.8938 10.4675 PRESSURE: 48912000 180.827 -142.531 -66.6524 -142.531 150.79 -526.192 -66.6524 -526.192 71.8644 GPRESSURE: 48912000 110.894 -22.3952 -209.74 -135.944 100.666 -534.475 -136.253 -280.549 277.725 PRESSAVG: 48912000 49.6774 -23.5219 34.8255 -23.5219 -36.338 4.15282 34.8255 4.15282 5.97707 GPRESSAVG: 48912000 48.175 -26.3923 33.5229 -23.3708 -35.8089 4.37747 31.8996 6.46604 5.527 TIMING: 48912000 CPU: 69308.8, 0.00883855/step Wall: 69308.8, 0.00883856/step, 2.67121 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48912000 1809.1449 10397.2361 6859.6729 74.0219 -67724.6804 -653.1335 0.0000 0.0000 21767.8853 -27469.8530 307.6130 -49237.7382 -27295.3657 309.8873 134.4937 163.0948 310313.5962 6.4388 5.9644 PRESSURE: 48912500 -9.13364 194.63 -62.018 194.63 -275.721 382.481 -62.018 382.481 -239.968 GPRESSURE: 48912500 -51.3522 110.965 16.5583 161.515 -290.232 390.453 231.315 313.683 -168.242 PRESSAVG: 48912500 -21.6607 88.9881 -28.1267 88.9881 18.0629 -1.88032 -28.1267 -1.88032 19.8226 GPRESSAVG: 48912500 -21.9298 89.6438 -27.1176 86.9203 18.2117 -2.94404 -25.946 -2.13369 19.168 TIMING: 48912500 CPU: 69313.2, 0.00884994/step Wall: 69313.2, 0.00884994/step, 2.67342 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48912500 1824.8162 10346.3669 6798.7195 89.6838 -67799.9684 -648.4730 0.0000 0.0000 21906.6846 -27482.1704 309.5744 -49388.8550 -27305.5467 309.8281 -174.9410 -169.9420 310290.5461 5.4083 5.1500 LDB: ============= START OF LOAD BALANCING ============== 69315.1 LDB: ============== END OF LOAD BALANCING =============== 69315.1 LDB: =============== DONE WITH MIGRATION ================ 69315.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69315.5 LDB: Largest compute 2567 load 0.039426 is 13.1% of average load 0.301599 LDB: Average compute 0.011390 is 3.8% of average load 0.301599 LDB: TIME 69315.5 LOAD: AVG 0.301599 MAX 0.336821 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69315.5 LOAD: AVG 0.301599 MAX 0.336821 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69315.5 LOAD: AVG 0.301599 MAX 0.318834 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69315.5 LDB: =============== DONE WITH MIGRATION ================ 69315.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48913000 -668.687 302.82 369.622 302.82 105.137 -397.519 369.622 -397.519 22.9833 GPRESSURE: 48913000 -454.268 444.447 235.867 85.0483 57.0853 -450.514 559.855 -212.676 -36.4273 PRESSAVG: 48913000 -1.26065 43.8245 22.8183 43.8245 8.53658 -53.2121 22.8183 -53.2121 18.5332 GPRESSAVG: 48913000 -2.01731 46.2799 21.6364 44.105 10.2785 -54.2288 20.9356 -52.6712 16.7614 TIMING: 48913000 CPU: 69317.7, 0.0089101/step Wall: 69317.7, 0.0089101/step, 2.69035 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48913000 1912.5410 10294.6140 6799.0888 73.3302 -67728.0960 -712.5197 0.0000 0.0000 21920.9989 -27440.0427 309.7767 -49361.0416 -27274.0019 309.2439 -180.1889 -144.5368 309651.8573 8.6030 8.3409 PRESSURE: 48913500 -499.221 428.279 365.438 428.279 -444.386 -37.4937 365.438 -37.4937 -739.028 GPRESSURE: 48913500 -587.59 476.716 353.55 224.27 -457.626 57.399 348.644 -67.8708 -560.02 PRESSAVG: 48913500 -46.4574 28.2875 27.667 28.2875 -1.19587 39.8331 27.667 39.8331 29.8395 GPRESSAVG: 48913500 -46.1801 27.246 28.7793 29.9139 0.629283 39.1244 27.7395 40.9346 30.6036 TIMING: 48913500 CPU: 69322.1, 0.00885169/step Wall: 69322.1, 0.00885169/step, 2.67149 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48913500 1857.3054 10220.6187 6892.1133 72.1909 -67927.1826 -613.1641 0.0000 0.0000 21967.3742 -27530.7441 310.4321 -49498.1183 -27365.8415 308.9487 -560.8785 -535.0788 310574.8457 -5.9379 -4.9824 PRESSURE: 48914000 -116.905 -13.8118 323.522 -13.8118 -126.733 -300.06 323.522 -300.06 380.835 GPRESSURE: 48914000 -58.4131 79.8909 370.743 103.529 3.69526 -236.276 418.909 -333.104 274.8 PRESSAVG: 48914000 48.0086 26.0672 53.6424 26.0672 -20.5446 -15.1585 53.6424 -15.1585 -13.2952 GPRESSAVG: 48914000 48.6498 28.6187 52.2699 27.8948 -19.4165 -15.979 53.4341 -15.5786 -14.2432 TIMING: 48914000 CPU: 69326.5, 0.00888485/step Wall: 69326.5, 0.00888485/step, 2.68026 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48914000 1872.7025 10283.8307 6881.4950 79.9389 -67591.8955 -788.7307 0.0000 0.0000 21731.2262 -27531.4329 307.0949 -49262.6590 -27355.1969 309.5048 45.7323 73.3607 311026.6959 4.7229 4.9967 LDB: ============= START OF LOAD BALANCING ============== 69329.4 LDB: ============== END OF LOAD BALANCING =============== 69329.4 LDB: =============== DONE WITH MIGRATION ================ 69329.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69329.7 LDB: Largest compute 280 load 0.040537 is 13.5% of average load 0.299421 LDB: Average compute 0.011352 is 3.8% of average load 0.299421 LDB: TIME 69329.7 LOAD: AVG 0.299421 MAX 0.322203 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69329.7 LOAD: AVG 0.299421 MAX 0.322203 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69329.7 LOAD: AVG 0.299421 MAX 0.317261 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69329.7 LDB: =============== DONE WITH MIGRATION ================ 69329.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48914500 -34.4955 85.5936 -220.487 85.5936 -256.349 297.311 -220.487 297.311 211.224 GPRESSURE: 48914500 -109.546 -110.149 -70.8792 -227.097 -76.9387 144.567 -186.142 137.013 148.813 PRESSAVG: 48914500 -21.1491 28.6845 49.0865 28.6845 7.47067 -40.4549 49.0865 -40.4549 -0.731115 GPRESSAVG: 48914500 -21.0575 26.6877 50.8699 27.2503 8.50552 -40.1986 48.0359 -41.7157 2.63433 TIMING: 48914500 CPU: 69331, 0.00886157/step Wall: 69331, 0.00886157/step, 2.67201 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48914500 1890.9392 10387.0919 6773.3099 85.3929 -67801.1844 -675.3316 0.0000 0.0000 21948.5018 -27391.2803 310.1654 -49339.7821 -27215.8622 308.5993 -26.5400 -12.5573 310320.9941 -4.8032 -3.3059 WRITING COORDINATES TO DCD FILE AT STEP 48915000 WRITING COORDINATES TO RESTART FILE AT STEP 48915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48915000 261.893 79.3721 -121.775 79.3721 284.361 -153.434 -121.775 -153.434 943.831 GPRESSURE: 48915000 354.594 111.362 8.27599 71.3002 334.314 -49.7357 -114.436 -283.148 849.749 PRESSAVG: 48915000 -19.7791 35.4056 14.8382 35.4056 27.6995 49.6797 14.8382 49.6797 -23.0566 GPRESSAVG: 48915000 -19.7038 33.7759 14.8771 37.0849 26.6513 47.8305 15.4687 51.1501 -22.9554 TIMING: 48915000 CPU: 69335.4, 0.00882781/step Wall: 69335.4, 0.00882781/step, 2.6606 hours remaining, 3769.523438 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: 48915000 1843.2083 10255.2619 6818.7229 86.6990 -67915.1086 -508.2824 0.0000 0.0000 22066.5281 -27352.9708 311.8333 -49419.4989 -27182.6331 310.4770 496.6951 512.8858 311005.1262 -5.0454 -5.3360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48915000 PRESSURE: 48915500 -140.783 131.717 -75.3245 131.717 -148.98 359.096 -75.3245 359.096 -431.569 GPRESSURE: 48915500 -104.863 82.3558 -129.626 244.425 -81.81 395.969 78.986 284.621 -488.145 PRESSAVG: 48915500 -31.4035 52.8134 -4.41355 52.8134 8.44795 24.4275 -4.41355 24.4275 10.0837 GPRESSAVG: 48915500 -30.9685 54.1607 -5.98134 53.4113 8.24229 24.822 -4.88 23.0001 8.75499 TIMING: 48915500 CPU: 69339.8, 0.00883343/step Wall: 69339.8, 0.00883343/step, 2.66107 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48915500 1869.3757 10235.2885 6849.0742 82.4309 -67719.6520 -585.5397 0.0000 0.0000 22002.0210 -27267.0015 310.9217 -49269.0225 -27091.4765 309.1593 -240.4439 -224.9395 310481.0872 -4.2906 -4.6571 LDB: ============= START OF LOAD BALANCING ============== 69343.5 LDB: ============== END OF LOAD BALANCING =============== 69343.5 LDB: =============== DONE WITH MIGRATION ================ 69343.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69343.9 LDB: Largest compute 2870 load 0.039128 is 13.1% of average load 0.299467 LDB: Average compute 0.011348 is 3.8% of average load 0.299467 LDB: TIME 69343.9 LOAD: AVG 0.299467 MAX 0.317009 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69343.9 LOAD: AVG 0.299467 MAX 0.317009 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69343.9 LOAD: AVG 0.299467 MAX 0.317009 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69343.9 LDB: =============== DONE WITH MIGRATION ================ 69343.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48916000 35.6638 56.4312 176.32 56.4312 -577.579 33.2064 176.32 33.2064 285.302 GPRESSURE: 48916000 -38.5387 146.858 58.2094 54.1898 -524.506 6.85249 219.146 5.87693 367.068 PRESSAVG: 48916000 -42.2302 47.7464 -46.3178 47.7464 23.2044 43.1025 -46.3178 43.1025 -16.9774 GPRESSAVG: 48916000 -42.2928 47.1362 -47.1817 48.4934 23.3114 41.3069 -45.1587 45.4358 -16.993 TIMING: 48916000 CPU: 69344.2, 0.00885159/step Wall: 69344.2, 0.00885159/step, 2.66531 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48916000 1876.1756 10211.8001 6882.3194 78.7089 -67535.5099 -744.6409 0.0000 0.0000 21971.5909 -27259.5559 310.4916 -49231.1468 -27090.0694 310.3584 -85.5379 -65.3255 311268.8882 -12.0011 -11.9915 PRESSURE: 48916500 -635.561 -50.6745 84.7059 -50.6745 341.581 414.31 84.7059 414.31 654.554 GPRESSURE: 48916500 -464.513 197.762 -45.3891 72.0772 431.107 454.376 33.3284 510.845 473.724 PRESSAVG: 48916500 22.1608 -34.0347 -65.6836 -34.0347 22.6125 -14.8316 -65.6836 -14.8316 8.45667 GPRESSAVG: 48916500 20.503 -33.2514 -65.7866 -34.3849 20.6148 -13.8104 -65.4316 -16.2478 9.98004 TIMING: 48916500 CPU: 69348.7, 0.0089241/step Wall: 69348.7, 0.0089241/step, 2.68591 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48916500 1848.1223 10331.5271 6861.7304 75.8769 -67914.0343 -464.6039 0.0000 0.0000 21984.4457 -27276.9358 310.6733 -49261.3814 -27108.1296 310.2987 120.1914 146.7726 310567.4090 17.7433 17.0326 PRESSURE: 48917000 96.7897 -252.344 50.801 -252.344 143.368 118.425 50.801 118.425 206.157 GPRESSURE: 48917000 137.463 -332.587 -28.8864 -175.582 106.881 227.722 106.428 15.986 185.127 PRESSAVG: 48917000 -118.492 -7.25006 -3.40473 -7.25006 148.422 31.1868 -3.40473 31.1868 30.6547 GPRESSAVG: 48917000 -117.455 -7.32859 -5.78137 -6.51787 148.207 32.3815 -2.65776 31.2694 30.3082 TIMING: 48917000 CPU: 69353.1, 0.0088414/step Wall: 69353.1, 0.0088414/step, 2.65979 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48917000 1926.2800 10437.9463 6851.5551 79.3704 -67722.0560 -638.0258 0.0000 0.0000 21790.2021 -27274.7280 307.9283 -49064.9301 -27111.8013 310.7939 148.7717 143.1570 309530.2763 20.1947 20.3537 LDB: ============= START OF LOAD BALANCING ============== 69357.7 LDB: ============== END OF LOAD BALANCING =============== 69357.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69357.7 LDB: ============= START OF LOAD BALANCING ============== 69358 LDB: Largest compute 113 load 0.039388 is 13.2% of average load 0.298939 LDB: Average compute 0.011344 is 3.8% of average load 0.298939 LDB: TIME 69358 LOAD: AVG 0.298939 MAX 0.316109 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69358 LOAD: AVG 0.298939 MAX 0.316109 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69358 LOAD: AVG 0.298939 MAX 0.316109 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69358 LDB: =============== DONE WITH MIGRATION ================ 69358 Info: useSync: 1 useProxySync: 0 PRESSURE: 48917500 -258.734 -246.786 -7.01424 -246.786 161.758 45.6394 -7.01424 45.6394 -593.069 GPRESSURE: 48917500 -53.1858 -24.5469 94.7242 -31.7135 -21.5652 -16.2811 140.791 -80.8867 -513.318 PRESSAVG: 48917500 -63.9812 -40.9697 25.1815 -40.9697 83.1011 2.44066 25.1815 2.44066 9.94587 GPRESSAVG: 48917500 -63.329 -40.7418 25.3151 -39.8774 83.0055 1.86181 23.2252 3.48786 9.27467 TIMING: 48917500 CPU: 69357.5, 0.008803/step Wall: 69357.5, 0.008803/step, 2.64701 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48917500 1864.8737 10375.7156 6856.5553 77.7760 -67618.5165 -718.8353 0.0000 0.0000 21993.6264 -27168.8048 310.8030 -49162.4313 -26999.5262 309.7950 -230.0149 -196.0230 310293.7840 9.6886 9.6504 PRESSURE: 48918000 12.6008 205.28 -146.921 205.28 306.293 95.6068 -146.921 95.6068 -293.758 GPRESSURE: 48918000 -49.4919 82.7358 -40.2239 136.26 373.283 164.377 -170.197 103.348 -250.051 PRESSAVG: 48918000 -29.2519 -24.1694 4.41834 -24.1694 54.8626 14.6298 4.41833 14.6298 17.4378 GPRESSAVG: 48918000 -28.5217 -23.5302 2.28689 -26.0278 54.5802 14.4515 4.94002 14.5069 17.5487 TIMING: 48918000 CPU: 69361.9, 0.00881583/step Wall: 69361.9, 0.00881583/step, 2.64965 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48918000 1920.3249 10336.7530 6835.7077 88.8898 -67590.2130 -835.2536 0.0000 0.0000 21966.9704 -27276.8208 310.4264 -49243.7912 -27109.1384 311.2645 8.3787 24.5800 310823.2545 14.3495 14.5358 PRESSURE: 48918500 -419.776 -19.1114 -119.441 -19.1114 60.7517 221.987 -119.441 221.987 -300.126 GPRESSURE: 48918500 -447.829 115.044 -191.134 -155.07 141.738 233.219 -53.9269 -51.0376 -272.932 PRESSAVG: 48918500 7.76374 -53.6477 4.89791 -53.6477 5.66602 17.1817 4.89791 17.1817 -2.98571 GPRESSAVG: 48918500 9.88937 -53.7765 5.6329 -54.4386 5.21389 15.8321 5.40177 15.6896 -0.925397 TIMING: 48918500 CPU: 69366.3, 0.00887735/step Wall: 69366.3, 0.00887735/step, 2.6669 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48918500 1883.3026 10399.2097 6896.9460 85.3763 -67786.4819 -761.7997 0.0000 0.0000 22118.0876 -27165.3595 312.5619 -49283.4470 -26995.1800 310.9919 -219.7169 -193.0080 310131.7092 3.4814 4.7260 LDB: ============= START OF LOAD BALANCING ============== 69371.9 LDB: ============== END OF LOAD BALANCING =============== 69371.9 LDB: =============== DONE WITH MIGRATION ================ 69371.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69372.2 LDB: Largest compute 2560 load 0.042709 is 14.3% of average load 0.299654 LDB: Average compute 0.011346 is 3.8% of average load 0.299654 LDB: TIME 69372.2 LOAD: AVG 0.299654 MAX 0.319747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69372.2 LOAD: AVG 0.299654 MAX 0.319747 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69372.2 LOAD: AVG 0.299654 MAX 0.31697 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69372.2 LDB: =============== DONE WITH MIGRATION ================ 69372.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48919000 -216.016 80.7013 40.2954 80.7013 -684.81 -121.552 40.2954 -121.552 146.774 GPRESSURE: 48919000 -269.595 86.2763 -135.4 -9.50412 -467.28 -126.057 115.878 -93.9635 51.2532 PRESSAVG: 48919000 51.5418 2.01953 -38.8128 2.01953 -48.3239 -52.8182 -38.8128 -52.8182 -23.6564 GPRESSAVG: 48919000 49.5373 0.940241 -40.3263 2.87051 -46.8088 -52.5277 -38.0456 -52.767 -25.7002 TIMING: 48919000 CPU: 69370.8, 0.00892105/step Wall: 69370.8, 0.00892105/step, 2.67879 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48919000 1876.6302 10328.2287 6793.1427 87.0598 -67735.4871 -653.0924 0.0000 0.0000 22162.7176 -27140.8005 313.1926 -49303.5181 -26966.3480 311.8022 -251.3506 -228.5405 311963.8688 -6.8129 -7.6573 PRESSURE: 48919500 395.299 -58.3782 99.2529 -58.3782 -111.292 -249.334 99.2529 -249.334 -896.823 GPRESSURE: 48919500 336.969 87.244 190.126 -87.22 -10.8424 -83.883 97.081 -262.141 -885.769 PRESSAVG: 48919500 22.4722 -59.4507 9.25557 -59.4507 -52.9644 26.0767 9.25557 26.0767 -9.6171 GPRESSAVG: 48919500 22.615 -58.2896 10.3802 -60.0462 -54.5653 26.6132 7.41461 26.2003 -9.08845 TIMING: 48919500 CPU: 69375.2, 0.00880331/step Wall: 69375.2, 0.00880331/step, 2.64221 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48919500 1840.6583 10423.6048 6873.8435 89.2622 -67898.7859 -681.6052 0.0000 0.0000 22147.7876 -27205.2348 312.9816 -49353.0224 -27029.8237 311.1654 -204.2721 -186.5475 311293.5237 -13.3698 -13.6796 WRITING COORDINATES TO DCD FILE AT STEP 48920000 WRITING COORDINATES TO RESTART FILE AT STEP 48920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48920000 -158.953 122.169 151.766 122.169 -541.414 77.3636 151.766 77.3636 108.925 GPRESSURE: 48920000 -127.594 112.664 191.092 131.49 -474.495 135.087 94.6827 13.8724 32.1613 PRESSAVG: 48920000 13.9328 -10.6366 -34.5534 -10.6366 -8.9253 -20.9988 -34.5534 -20.9988 -13.3152 GPRESSAVG: 48920000 16.8074 -8.81006 -34.118 -8.87927 -6.91966 -20.6273 -32.6379 -23.9929 -14.7645 TIMING: 48920000 CPU: 69379.6, 0.00881401/step Wall: 69379.6, 0.00881401/step, 2.6442 hours remaining, 3769.523438 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: 48920000 1889.6696 10329.7894 6804.0799 79.4207 -67768.0733 -667.3672 0.0000 0.0000 21877.2754 -27455.2055 309.1588 -49332.4809 -27287.2354 310.0442 -197.1471 -189.9758 312707.5329 -2.7692 -1.6256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48920000 PRESSURE: 48920500 -244.176 239.805 -153.196 239.805 312.448 125.676 -153.196 125.676 -384.78 GPRESSURE: 48920500 -233.408 161.809 -276.956 395.164 309.981 -111.879 -99.8518 -11.6468 -315.802 PRESSAVG: 48920500 -38.8317 -35.3328 52.2637 -35.3328 4.10151 -38.0779 52.2637 -38.0779 12.374 GPRESSAVG: 48920500 -39.9958 -37.5021 51.993 -33.2182 3.29749 -38.8032 51.9439 -35.2303 13.5623 TIMING: 48920500 CPU: 69384, 0.00883273/step Wall: 69384, 0.00883273/step, 2.64859 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48920500 1838.4388 10192.2705 6858.3107 93.4347 -67675.7804 -660.7863 0.0000 0.0000 21914.5448 -27439.5672 309.6855 -49354.1120 -27262.1558 309.8067 -105.5026 -79.7427 311112.9384 -7.4520 -7.7120 LDB: ============= START OF LOAD BALANCING ============== 69386 LDB: ============== END OF LOAD BALANCING =============== 69386 LDB: =============== DONE WITH MIGRATION ================ 69386 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69386.3 LDB: Largest compute 280 load 0.040204 is 13.4% of average load 0.300083 LDB: Average compute 0.011345 is 3.8% of average load 0.300083 LDB: TIME 69386.3 LOAD: AVG 0.300083 MAX 0.321617 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69386.3 LOAD: AVG 0.300083 MAX 0.321617 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69386.3 LOAD: AVG 0.300083 MAX 0.316379 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69386.3 LDB: =============== DONE WITH MIGRATION ================ 69386.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48921000 386.972 189.087 -187.116 189.087 -268.657 -53.5894 -187.116 -53.5894 191.115 GPRESSURE: 48921000 392.259 124.253 -172.151 183.351 -157.256 -81.1136 -35.9635 86.6366 139.272 PRESSAVG: 48921000 -22.2015 -31.3348 -2.89745 -31.3348 28.6037 -26.6378 -2.89745 -26.6378 34.7657 GPRESSAVG: 48921000 -23.296 -29.3245 -1.7972 -33.5896 32.3753 -22.7948 -4.28185 -27.8608 34.5796 TIMING: 48921000 CPU: 69388.5, 0.00887892/step Wall: 69388.5, 0.00887892/step, 2.66121 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48921000 1870.1802 10416.2358 6782.8966 77.7619 -67834.6859 -610.3774 0.0000 0.0000 21915.3354 -27382.6535 309.6967 -49297.9889 -27217.8046 309.2250 103.1433 124.7584 311204.4274 13.7226 14.5530 PRESSURE: 48921500 -44.2353 -316.197 -47.6985 -316.197 -244.722 391.733 -47.6985 391.733 -112.926 GPRESSURE: 48921500 43.6723 -251.651 113.961 -143.65 -190.55 370.827 -123.372 295.596 -244.009 PRESSAVG: 48921500 36.2617 -16.3777 -5.03806 -16.3777 -30.8008 5.65283 -5.03806 5.65283 -16.2752 GPRESSAVG: 48921500 36.2376 -15.094 -4.18717 -15.1844 -31.7989 3.71181 -8.07147 6.63015 -15.4159 TIMING: 48921500 CPU: 69392.9, 0.00883387/step Wall: 69392.9, 0.00883387/step, 2.64648 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48921500 1878.6007 10387.9434 6777.1034 80.4837 -67596.1797 -597.0278 0.0000 0.0000 21900.4705 -27168.6058 309.4866 -49069.0762 -27005.2409 309.9816 -133.9611 -130.2955 311834.5171 -3.6047 -3.6590 PRESSURE: 48922000 126.871 113.042 -162.349 113.042 -518.885 112.911 -162.349 112.911 527.714 GPRESSURE: 48922000 96.6252 -1.56706 15.4866 43.3025 -352.438 108.815 -132.587 3.3074 477.402 PRESSAVG: 48922000 9.16381 -0.58853 13.2434 -0.588531 -12.0982 -6.85483 13.2434 -6.85483 40.0285 GPRESSAVG: 48922000 7.96217 -1.79179 12.7125 -2.54072 -11.0541 -7.01095 13.1925 -5.89552 40.4767 TIMING: 48922000 CPU: 69397.3, 0.00888199/step Wall: 69397.3, 0.00888199/step, 2.65966 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48922000 1850.2350 10316.2481 6776.8442 85.2871 -67672.0117 -553.9486 0.0000 0.0000 21801.0982 -27396.2477 308.0823 -49197.3458 -27211.3539 311.2195 45.2334 73.8631 311583.4976 12.3647 12.4616 LDB: ============= START OF LOAD BALANCING ============== 69400.2 LDB: ============== END OF LOAD BALANCING =============== 69400.2 LDB: =============== DONE WITH MIGRATION ================ 69400.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69400.5 LDB: Largest compute 2550 load 0.038799 is 12.9% of average load 0.300294 LDB: Average compute 0.011344 is 3.8% of average load 0.300294 LDB: TIME 69400.5 LOAD: AVG 0.300294 MAX 0.319492 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69400.5 LOAD: AVG 0.300294 MAX 0.319492 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69400.5 LOAD: AVG 0.300294 MAX 0.317883 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69400.5 LDB: =============== DONE WITH MIGRATION ================ 69400.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48922500 538.948 2.60378 75.7205 2.60378 -756.312 -61.8861 75.7205 -61.8861 306.989 GPRESSURE: 48922500 491.122 -44.9666 37.2181 92.6563 -453.533 -125.141 109.842 -63.7616 188.415 PRESSAVG: 48922500 75.7477 -25.9063 11.8794 -25.9063 -31.4023 0.480073 11.8794 0.480073 -0.296487 GPRESSAVG: 48922500 76.09 -26.6575 12.571 -27.7706 -30.2171 0.306104 12.4513 0.0921524 0.413094 TIMING: 48922500 CPU: 69401.8, 0.00895008/step Wall: 69401.8, 0.00895008/step, 2.67881 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48922500 1867.7048 10330.8217 6822.3013 85.8565 -67839.6956 -749.1464 0.0000 0.0000 21964.6290 -27517.5287 310.3933 -49482.1576 -27353.3029 310.3033 29.8752 75.3351 310540.0823 14.6830 15.4287 PRESSURE: 48923000 -665.787 346.762 147.058 346.762 -202.672 9.35576 147.058 9.35576 -277.583 GPRESSURE: 48923000 -605.892 319.076 -41.2217 220.909 -273.217 30.6305 103.526 363.63 -289.407 PRESSAVG: 48923000 36.2295 -49.0625 -16.9676 -49.0625 -66.1396 -22.3634 -16.9676 -22.3634 -4.93307 GPRESSAVG: 48923000 36.4864 -49.3607 -16.4061 -48.5922 -67.7501 -22.2145 -17.1518 -21.9122 -5.3268 TIMING: 48923000 CPU: 69406.3, 0.00893925/step Wall: 69406.3, 0.00893925/step, 2.67433 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48923000 1967.8675 10329.2436 6763.9088 78.8220 -67834.3518 -551.3490 0.0000 0.0000 21957.5344 -27288.3244 310.2930 -49245.8588 -27129.3392 309.3990 -382.0140 -389.5053 311559.8102 -11.6144 -12.1968 PRESSURE: 48923500 49.6438 -47.5412 -152.375 -47.5412 236.421 70.476 -152.375 70.476 24.4599 GPRESSURE: 48923500 -83.9902 -113.633 -139.923 125.268 153.13 212.332 6.92172 67.7413 197.186 PRESSAVG: 48923500 -20.9866 1.01777 -36.9671 1.01777 24.9402 1.11887 -36.9671 1.11887 -0.0259815 GPRESSAVG: 48923500 -23.5874 3.11876 -35.9713 -1.07142 24.6081 1.55792 -38.1781 -0.994418 1.35564 TIMING: 48923500 CPU: 69410.7, 0.00888931/step Wall: 69410.7, 0.00888931/step, 2.65815 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48923500 1838.8053 10457.4946 6889.4072 84.1297 -67721.0170 -683.7124 0.0000 0.0000 22044.7079 -27090.1846 311.5249 -49134.8925 -26909.4761 311.1677 103.5083 88.7753 310710.7313 1.3092 0.7921 LDB: ============= START OF LOAD BALANCING ============== 69414.5 LDB: ============== END OF LOAD BALANCING =============== 69414.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69414.5 LDB: ============= START OF LOAD BALANCING ============== 69414.8 LDB: Largest compute 2464 load 0.038330 is 12.8% of average load 0.300005 LDB: Average compute 0.011371 is 3.8% of average load 0.300005 LDB: TIME 69414.8 LOAD: AVG 0.300005 MAX 0.324615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69414.8 LOAD: AVG 0.300005 MAX 0.324615 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69414.8 LOAD: AVG 0.300005 MAX 0.317867 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69414.8 LDB: =============== DONE WITH MIGRATION ================ 69414.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48924000 -1003.5 94.2554 -271.323 94.2554 273.071 115.512 -271.323 115.512 -466.941 GPRESSURE: 48924000 -792.479 290.163 -242.429 5.73141 116.775 136.435 -244.355 50.2802 -464.107 PRESSAVG: 48924000 40.2052 -4.79653 18.3601 -4.79653 -18.3698 -20.2697 18.3601 -20.2697 19.6754 GPRESSAVG: 48924000 40.1187 -3.93859 18.0171 -5.1314 -17.5613 -20.361 16.868 -20.4124 19.8031 TIMING: 48924000 CPU: 69415.2, 0.0089207/step Wall: 69415.2, 0.0089207/step, 2.6663 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48924000 1925.0699 10380.9311 6844.2883 86.4019 -67798.4136 -708.9166 0.0000 0.0000 22063.4846 -27207.1544 311.7902 -49270.6391 -27030.4645 311.2479 -399.1244 -379.9373 310714.1427 13.8369 14.1202 PRESSURE: 48924500 -503.282 -242.182 -406.005 -242.182 -74.9624 117.547 -406.005 117.547 47.763 GPRESSURE: 48924500 -264.239 -221.048 -431.774 -142.318 -67.6653 87.9153 -455.142 145.695 -68.8425 PRESSAVG: 48924500 41.1324 -6.07307 -79.5798 -6.07307 -35.4311 -74.8147 -79.5798 -74.8147 11.0674 GPRESSAVG: 48924500 42.1121 -7.76016 -80.9163 -5.87038 -33.6007 -76.6805 -77.3172 -74.1668 11.1757 TIMING: 48924500 CPU: 69419.6, 0.0088933/step Wall: 69419.6, 0.0088933/step, 2.65687 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48924500 1850.5667 10409.8289 6859.3085 92.9151 -67829.9251 -662.6204 0.0000 0.0000 22106.6588 -27173.2674 312.4004 -49279.9262 -26997.6300 311.0138 -176.8271 -133.5822 309014.2441 5.5896 6.5624 WRITING COORDINATES TO DCD FILE AT STEP 48925000 WRITING COORDINATES TO RESTART FILE AT STEP 48925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48925000 341.931 308.883 -47.2635 308.883 73.3088 243.401 -47.2635 243.401 506.245 GPRESSURE: 48925000 333.476 159.8 -41.9856 334.222 154.197 400.309 159.596 279.737 485.134 PRESSAVG: 48925000 -58.3651 76.3859 -15.3161 76.3859 69.4635 -61.042 -15.3161 -61.042 57.7644 GPRESSAVG: 48925000 -57.9884 75.1631 -15.3472 75.8248 68.3762 -61.4483 -14.431 -61.5818 58.8453 TIMING: 48925000 CPU: 69424.1, 0.00897446/step Wall: 69424.1, 0.00897446/step, 2.67987 hours remaining, 3769.523438 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: 48925000 1845.6148 10335.2401 6828.3963 83.5352 -67930.2211 -550.1990 0.0000 0.0000 21927.7721 -27459.8616 309.8724 -49387.6337 -27278.1537 310.4167 307.1618 324.2692 308849.1288 22.9543 23.0777 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48925000 LDB: ============= START OF LOAD BALANCING ============== 69428.7 LDB: ============== END OF LOAD BALANCING =============== 69428.7 LDB: =============== DONE WITH MIGRATION ================ 69428.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69429.1 LDB: Largest compute 280 load 0.040695 is 13.5% of average load 0.300486 LDB: Average compute 0.011385 is 3.8% of average load 0.300486 LDB: TIME 69429.1 LOAD: AVG 0.300486 MAX 0.323805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69429.1 LOAD: AVG 0.300486 MAX 0.323805 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69429.1 LOAD: AVG 0.300486 MAX 0.317987 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69429.1 LDB: =============== DONE WITH MIGRATION ================ 69429.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48925500 705.089 94.4931 222.104 94.4931 500.258 126.397 222.104 126.397 -201.473 GPRESSURE: 48925500 652.095 -58.6212 388.928 120.856 427.278 216.79 210.032 294.004 -31.299 PRESSAVG: 48925500 -33.2399 25.8428 1.89105 25.8428 -32.8872 29.1574 1.89105 29.1574 2.08707 GPRESSAVG: 48925500 -34.2395 25.6434 2.84527 25.054 -30.9098 29.4605 1.49252 29.9135 2.39202 TIMING: 48925500 CPU: 69428.6, 0.00891039/step Wall: 69428.6, 0.00891039/step, 2.65951 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48925500 1894.7672 10532.0846 6760.0126 77.1776 -67738.3207 -699.8584 0.0000 0.0000 22026.2793 -27147.8578 311.2645 -49174.1372 -26970.6575 310.7703 334.6243 349.3581 310802.9694 -21.3467 -20.9191 PRESSURE: 48926000 424.904 -8.07027 -349.624 -8.07027 753.708 -142.194 -349.624 -142.194 733.913 GPRESSURE: 48926000 463.932 -115.559 -289.02 -119.106 641.495 -91.4516 -385.737 50.6746 852.145 PRESSAVG: 48926000 -20.9361 -25.8337 6.45218 -25.8337 17.1585 17.5257 6.45218 17.5257 -6.35616 GPRESSAVG: 48926000 -20.4662 -25.6417 7.09248 -26.3301 16.047 17.2905 6.67799 16.8475 -5.39612 TIMING: 48926000 CPU: 69433, 0.00884865/step Wall: 69433, 0.00884865/step, 2.63985 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48926000 1823.4991 10359.6829 6851.6798 79.9679 -67823.5541 -699.5321 0.0000 0.0000 22159.4873 -27248.7692 313.1469 -49408.2565 -27077.2974 310.8212 637.5085 652.5243 310323.4531 -3.3779 -3.2718 PRESSURE: 48926500 901.106 -283.227 47.164 -283.227 369.406 48.034 47.164 48.034 -73.0953 GPRESSURE: 48926500 780.938 -229.938 -82.6644 -177.275 406.428 188.138 -167.419 19.694 7.8158 PRESSAVG: 48926500 41.1856 -7.32483 -42.9171 -7.32483 -10.3301 -26.34 -42.9171 -26.34 8.57639 GPRESSAVG: 48926500 39.4135 -9.51326 -44.153 -6.84856 -9.87048 -24.6288 -41.6322 -23.9827 7.63156 TIMING: 48926500 CPU: 69437.4, 0.00887517/step Wall: 69437.4, 0.00887517/step, 2.64653 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48926500 1894.8238 10281.0873 6829.1282 85.0678 -67881.9111 -557.1993 0.0000 0.0000 21964.7297 -27384.2737 310.3947 -49349.0034 -27216.4460 309.5201 399.1390 398.3937 309347.8434 13.1440 12.3915 LDB: ============= START OF LOAD BALANCING ============== 69443 LDB: ============== END OF LOAD BALANCING =============== 69443 LDB: =============== DONE WITH MIGRATION ================ 69443 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69443.3 LDB: Largest compute 280 load 0.040323 is 13.5% of average load 0.299720 LDB: Average compute 0.011332 is 3.8% of average load 0.299720 LDB: TIME 69443.3 LOAD: AVG 0.29972 MAX 0.321268 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69443.3 LOAD: AVG 0.29972 MAX 0.321268 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69443.3 LOAD: AVG 0.29972 MAX 0.316867 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69443.3 LDB: =============== DONE WITH MIGRATION ================ 69443.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48927000 799.547 128.588 -203.034 128.588 514.82 -127.478 -203.034 -127.478 334.834 GPRESSURE: 48927000 809.189 265.495 -397.218 215.751 492.722 -25.4831 -220.21 -130.988 439.161 PRESSAVG: 48927000 -52.1185 26.4876 -44.179 26.4876 -0.0426916 21.2065 -44.179 21.2065 17.7538 GPRESSAVG: 48927000 -50.2675 25.6855 -44.4478 26.7912 -0.758974 20.3175 -44.6573 20.1888 17.5414 TIMING: 48927000 CPU: 69441.9, 0.00897343/step Wall: 69441.9, 0.00897343/step, 2.67458 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48927000 1846.8337 10187.4277 6765.2992 72.5304 -67830.4241 -370.1734 0.0000 0.0000 21905.4203 -27423.0862 309.5566 -49328.5065 -27253.5053 309.1272 549.7335 580.3572 310913.6181 -11.4691 -11.1617 PRESSURE: 48927500 -86.4422 -472.708 -176.309 -472.708 158.389 -194.514 -176.309 -194.514 261.092 GPRESSURE: 48927500 -43.5031 -457.564 -219.855 -405.255 306.901 -174.465 -166.07 335.048 124.565 PRESSAVG: 48927500 5.43472 6.6808 -63.0034 6.6808 -45.7614 -34.337 -63.0034 -34.337 -27.6018 GPRESSAVG: 48927500 3.21731 8.12941 -60.0267 5.04786 -46.503 -33.1952 -64.1163 -34.0606 -29.1613 TIMING: 48927500 CPU: 69446.4, 0.00893456/step Wall: 69446.4, 0.00893456/step, 2.66175 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48927500 1891.5650 10379.9796 6861.1522 88.8496 -67764.0291 -631.1850 0.0000 0.0000 21892.3840 -27281.2837 309.3723 -49173.6677 -27116.4517 308.8575 111.0132 129.3209 310288.3410 -22.6428 -24.1490 PRESSURE: 48928000 302.126 123.389 -19.3027 123.389 -302.155 96.6648 -19.3027 96.6648 -75.0984 GPRESSURE: 48928000 285.393 33.3295 -214.522 204.787 -273.765 -3.11234 -38.0872 35.483 15.8654 PRESSAVG: 48928000 25.5648 11.1685 -90.7441 11.1685 27.156 -20.169 -90.7441 -20.169 -29.7482 GPRESSAVG: 48928000 25.4349 13.8223 -91.0987 11.2418 26.8195 -18.7766 -92.689 -22.8193 -29.7981 TIMING: 48928000 CPU: 69450.8, 0.00889135/step Wall: 69450.8, 0.00889135/step, 2.64765 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48928000 1832.4573 10302.1985 6831.7048 86.3876 -67812.3601 -586.9441 0.0000 0.0000 21885.8922 -27460.6640 309.2806 -49346.5562 -27290.3494 309.8703 -25.0423 9.1645 311303.0188 7.6575 7.4854 PRESSURE: 48928500 154.097 -143.101 -370.932 -143.101 614.63 -37.3117 -370.932 -37.3117 262.395 GPRESSURE: 48928500 459.549 -246.243 -320.978 -231.886 572.621 49.0077 -389.547 159.55 70.1461 PRESSAVG: 48928500 35.3813 -2.83997 -24.2055 -2.83997 -34.0507 -47.4949 -24.2055 -47.4949 22.8911 GPRESSAVG: 48928500 35.1212 -3.88224 -24.9548 -4.28048 -34.324 -49.0637 -22.9395 -48.5466 23.2828 TIMING: 48928500 CPU: 69455.3, 0.00896714/step Wall: 69455.3, 0.00896714/step, 2.66897 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48928500 1881.8705 10226.7014 6823.7365 82.1734 -67921.3040 -472.5651 0.0000 0.0000 21942.5306 -27436.8568 310.0810 -49379.3874 -27268.2807 309.8863 343.7074 367.4386 310056.4558 8.0739 8.0267 LDB: ============= START OF LOAD BALANCING ============== 69457.3 LDB: ============== END OF LOAD BALANCING =============== 69457.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69457.3 LDB: ============= START OF LOAD BALANCING ============== 69457.6 LDB: Largest compute 280 load 0.040450 is 13.5% of average load 0.299551 LDB: Average compute 0.011359 is 3.8% of average load 0.299551 LDB: TIME 69457.6 LOAD: AVG 0.299551 MAX 0.325958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69457.6 LOAD: AVG 0.299551 MAX 0.325958 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69457.6 LOAD: AVG 0.299551 MAX 0.31745 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69457.6 LDB: =============== DONE WITH MIGRATION ================ 69457.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48929000 -495.961 4.28896 -170.765 4.28896 -758.207 -45.6232 -170.765 -45.6232 37.5865 GPRESSURE: 48929000 -477.346 -21.1859 -206.501 -70.9282 -669.51 7.76242 -151.38 -133.627 -66.4432 PRESSAVG: 48929000 24.2176 -23.5303 21.105 -23.5303 7.55671 -93.5615 21.105 -93.5615 -30.3154 GPRESSAVG: 48929000 22.887 -22.5109 18.9653 -21.6026 3.96439 -93.7813 21.0203 -92.5562 -30.1367 TIMING: 48929000 CPU: 69459.8, 0.0089499/step Wall: 69459.8, 0.0089499/step, 2.6626 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48929000 1871.3995 10356.1427 6875.8227 88.1509 -67737.3547 -680.5534 0.0000 0.0000 21785.6698 -27440.7226 307.8643 -49226.3924 -27271.8810 308.2848 -405.5272 -404.4331 311330.0271 0.4863 -1.0951 PRESSURE: 48929500 -480.088 -216.342 -244.543 -216.342 -357.19 22.2661 -244.543 22.2661 -221.932 GPRESSURE: 48929500 -320.394 -111.38 -175.825 -161.797 -423.938 119.4 -549.686 -124.131 -315.521 PRESSAVG: 48929500 -49.8297 41.4521 -43.3298 41.4521 -33.3022 -18.294 -43.3298 -18.294 9.73616 GPRESSAVG: 48929500 -48.8186 41.6851 -42.4698 40.1576 -33.0699 -18.0316 -41.0088 -19.1407 8.38497 TIMING: 48929500 CPU: 69464.2, 0.00883625/step Wall: 69464.2, 0.00883625/step, 2.62756 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48929500 1853.8901 10288.2700 6824.5220 78.5126 -67608.5060 -820.3170 0.0000 0.0000 21933.5724 -27450.0558 309.9544 -49383.6282 -27268.7628 310.4951 -353.0700 -353.2846 310764.3343 -24.4652 -24.5012 WRITING COORDINATES TO DCD FILE AT STEP 48930000 WRITING COORDINATES TO RESTART FILE AT STEP 48930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48930000 429.682 347.174 8.28976 347.174 1.3825 272.492 8.28976 272.492 82.5541 GPRESSURE: 48930000 403.787 143.346 -201.548 175.577 -9.56184 304.013 -66.2451 178.269 214.513 PRESSAVG: 48930000 -5.39293 23.7019 -11.6348 23.7019 25.5122 -63.2639 -11.6348 -63.2639 -2.6172 GPRESSAVG: 48930000 -6.11226 22.4932 -11.1055 22.776 26.8323 -63.1036 -13.2827 -63.6301 -1.10641 TIMING: 48930000 CPU: 69468.7, 0.00897408/step Wall: 69468.7, 0.00897408/step, 2.6673 hours remaining, 3769.523438 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: 48930000 1903.6306 10233.3730 6884.1623 84.5092 -67935.8661 -490.2544 0.0000 0.0000 21845.7958 -27474.6495 308.7140 -49320.4453 -27310.1958 309.1400 171.2061 202.9127 311533.8305 5.8340 6.5379 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48930000 LDB: ============= START OF LOAD BALANCING ============== 69471.5 LDB: ============== END OF LOAD BALANCING =============== 69471.5 LDB: =============== DONE WITH MIGRATION ================ 69471.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69471.9 LDB: Largest compute 2560 load 0.040528 is 13.5% of average load 0.299811 LDB: Average compute 0.011316 is 3.8% of average load 0.299811 LDB: TIME 69471.9 LOAD: AVG 0.299811 MAX 0.32121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69471.9 LOAD: AVG 0.299811 MAX 0.32121 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69471.9 LOAD: AVG 0.299811 MAX 0.317572 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69471.9 LDB: =============== DONE WITH MIGRATION ================ 69471.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48930500 -27.0182 219.836 248.767 219.836 671.248 28.4914 248.767 28.4914 116.213 GPRESSURE: 48930500 81.9265 123.142 204.47 237.396 700.184 -31.8071 376.444 -19.9545 33.7271 PRESSAVG: 48930500 -22.8717 58.8114 58.429 58.8114 4.05802 22.6903 58.429 22.6903 -32.2634 GPRESSAVG: 48930500 -25.9802 59.0584 58.7664 55.9923 2.98688 22.8991 59.7136 23.7592 -32.0666 TIMING: 48930500 CPU: 69473.2, 0.00894218/step Wall: 69473.2, 0.00894218/step, 2.65657 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48930500 1912.4842 10345.1769 6873.2370 84.3001 -67941.9386 -517.2483 0.0000 0.0000 21942.6147 -27301.3740 310.0822 -49243.9887 -27122.3311 309.5606 253.4806 271.9459 311752.5595 -17.0257 -18.3533 PRESSURE: 48931000 -502.052 -86.6751 1.62193 -86.6751 -375.447 503.211 1.62193 503.211 -497.169 GPRESSURE: 48931000 -417.36 -237.704 145.368 -184.974 -491.39 389.036 9.01158 485.51 -421.299 PRESSAVG: 48931000 -47.8799 -6.82843 4.85625 -6.82843 63.1481 1.79392 4.85625 1.79392 18.1912 GPRESSAVG: 48931000 -49.6057 -6.39122 5.35323 -4.88295 62.1524 -0.0905879 4.34092 3.01058 16.8777 TIMING: 48931000 CPU: 69477.6, 0.00896261/step Wall: 69477.6, 0.00896261/step, 2.6614 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48931000 1894.9326 10385.7430 6856.2790 88.4207 -67955.9206 -710.9643 0.0000 0.0000 22071.0041 -27370.5056 311.8965 -49441.5097 -27197.4940 309.4226 -458.2226 -443.3496 310968.0891 11.1531 9.8081 PRESSURE: 48931500 -583.498 58.8315 -9.00086 58.8315 340.805 -352.337 -9.00086 -352.337 -33.0046 GPRESSURE: 48931500 -400.141 273.955 137.326 185.329 372.226 -384.43 -155.064 -192.366 -214.145 PRESSAVG: 48931500 -68.3586 -43.4913 -19.7983 -43.4913 60.2425 8.57789 -19.7983 8.57789 3.31605 GPRESSAVG: 48931500 -69.0417 -44.2632 -21.9485 -44.4476 60.1153 8.33492 -19.7915 6.7942 2.6997 TIMING: 48931500 CPU: 69482.1, 0.00889175/step Wall: 69482.1, 0.00889175/step, 2.63912 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48931500 1798.7673 10381.4521 6848.3589 68.5979 -67816.2366 -549.8707 0.0000 0.0000 21771.9478 -27496.9833 307.6704 -49268.9311 -27322.3654 309.3743 -91.8993 -80.6864 309983.5820 -1.6000 -2.0756 LDB: ============= START OF LOAD BALANCING ============== 69485.8 LDB: ============== END OF LOAD BALANCING =============== 69485.8 LDB: =============== DONE WITH MIGRATION ================ 69485.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69486.2 LDB: Largest compute 2560 load 0.040184 is 13.4% of average load 0.300858 LDB: Average compute 0.011367 is 3.8% of average load 0.300858 LDB: TIME 69486.2 LOAD: AVG 0.300858 MAX 0.32468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69486.2 LOAD: AVG 0.300858 MAX 0.32468 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69486.2 LOAD: AVG 0.300858 MAX 0.31842 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69486.2 LDB: =============== DONE WITH MIGRATION ================ 69486.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48932000 511.271 -221.604 99.1326 -221.604 357.027 256.195 99.1326 256.195 245.624 GPRESSURE: 48932000 536.995 -243.303 41.2394 -389.461 398.22 209.594 -157.706 310.957 242.147 PRESSAVG: 48932000 -56.7629 -32.4781 -2.89845 -32.4781 66.9141 12.2912 -2.89845 12.2912 -24.1262 GPRESSAVG: 48932000 -58.2893 -33.593 -2.65801 -33.2465 68.9288 11.3842 -3.81409 13.3719 -24.3404 TIMING: 48932000 CPU: 69486.5, 0.00888047/step Wall: 69486.5, 0.00888047/step, 2.63454 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48932000 1824.1406 10268.2529 6910.2658 85.8286 -68232.2222 -456.2821 0.0000 0.0000 22092.9731 -27507.0435 312.2070 -49600.0166 -27328.6563 308.2875 371.3071 392.4540 309532.4640 -4.6583 -4.5670 PRESSURE: 48932500 49.2706 -282.575 -241.808 -282.575 -94.3665 -39.9632 -241.808 -39.9632 -276.045 GPRESSURE: 48932500 53.1221 -187.113 -220.613 -144.098 41.409 -206.004 -300.952 302.608 -393.09 PRESSAVG: 48932500 54.9637 -65.4371 -25.1702 -65.4371 17.1762 -12.7636 -25.1702 -12.7636 3.36734 GPRESSAVG: 48932500 56.1354 -66.624 -25.9577 -64.0208 16.6928 -14.0733 -25.3464 -10.1143 2.55003 TIMING: 48932500 CPU: 69491, 0.00902109/step Wall: 69491, 0.00902109/step, 2.675 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48932500 1877.4789 10260.1719 6852.0927 84.3079 -68000.9435 -578.8009 0.0000 0.0000 21891.4811 -27614.2121 309.3596 -49505.6932 -27440.4547 309.4660 -107.0469 -99.5196 310445.4806 25.1691 25.1261 PRESSURE: 48933000 142.995 -165.288 333.646 -165.288 -65.1872 -344.728 333.646 -344.728 -248.566 GPRESSURE: 48933000 231.851 -102.751 177.977 -104.463 -286.016 -336.782 203.332 -14.5565 -80.4833 PRESSAVG: 48933000 -13.2744 -36.5945 8.24122 -36.5945 31.5281 -22.5817 8.24122 -22.5817 -23.9229 GPRESSAVG: 48933000 -12.7141 -35.516 8.34228 -39.748 30.9474 -20.6767 8.54103 -21.7603 -21.9021 TIMING: 48933000 CPU: 69495.5, 0.0089608/step Wall: 69495.5, 0.0089608/step, 2.65588 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48933000 1845.7862 10301.5731 6861.8469 71.5707 -67661.3648 -695.0434 0.0000 0.0000 21802.3145 -27473.3168 308.0995 -49275.6313 -27302.4212 308.1152 -56.9193 -44.8828 310278.0182 -1.8897 -1.2229 LDB: ============= START OF LOAD BALANCING ============== 69500.1 LDB: ============== END OF LOAD BALANCING =============== 69500.1 LDB: =============== DONE WITH MIGRATION ================ 69500.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69500.5 LDB: Largest compute 280 load 0.038885 is 13.0% of average load 0.299519 LDB: Average compute 0.011341 is 3.8% of average load 0.299519 LDB: TIME 69500.5 LOAD: AVG 0.299519 MAX 0.327698 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69500.5 LOAD: AVG 0.299519 MAX 0.327698 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69500.5 LOAD: AVG 0.299519 MAX 0.317458 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69500.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69500.5 PRESSURE: 48933500 147.137 -200.26 -366.162 -200.26 -47.8543 -89.525 -366.162 -89.525 590.314 GPRESSURE: 48933500 189.712 -33.5621 -64.7398 -165.485 33.6338 -110.037 -494.651 -17.6036 560.028 PRESSAVG: 48933500 6.42404 -139.124 -74.5985 -139.124 -48.6804 -44.4562 -74.5985 -44.4562 0.664449 GPRESSAVG: 48933500 6.98453 -138.242 -76.9014 -140.147 -50.2765 -42.5366 -75.5605 -45.2742 0.748265 TIMING: 48933500 CPU: 69500, 0.0088621/step Wall: 69500, 0.00886211/step, 2.6254 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48933500 1825.8629 10217.8479 6910.0197 69.5317 -67687.1238 -665.8213 0.0000 0.0000 21905.9846 -27423.6983 309.5645 -49329.6829 -27252.1089 308.7879 229.8656 261.1244 311554.5765 -13.8640 -14.1812 PRESSURE: 48934000 141.737 -64.6464 -103.898 -64.6464 165.803 -69.3024 -103.898 -69.3024 -567.8 GPRESSURE: 48934000 196.535 -186.417 -111.093 -182.995 131.489 5.60548 39.2858 -229.614 -530.375 PRESSAVG: 48934000 39.101 -29.8975 -5.27777 -29.8975 -3.69848 -44.9465 -5.27777 -44.9465 8.79671 GPRESSAVG: 48934000 38.2557 -29.5537 -3.24821 -29.084 -3.15875 -45.5265 -5.77191 -43.8497 8.9727 TIMING: 48934000 CPU: 69504.4, 0.00885009/step Wall: 69504.4, 0.00885009/step, 2.62061 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48934000 1830.9328 10370.1221 6835.1311 84.7032 -67730.3566 -629.0524 0.0000 0.0000 21902.1216 -27336.3982 309.5099 -49238.5199 -27172.7184 309.8885 -86.7533 -67.4506 311533.6201 14.7331 14.6899 PRESSURE: 48934500 -346.599 373.415 402.006 373.415 373.754 293.76 402.006 293.76 -1070.7 GPRESSURE: 48934500 -385.327 192.225 316.958 365.429 358.79 189.322 539.316 283.871 -895.977 PRESSAVG: 48934500 -23.3272 -3.18805 -7.4936 -3.18805 30.1166 8.73935 -7.4936 8.73935 6.08001 GPRESSAVG: 48934500 -22.6553 -2.96204 -7.72977 -3.54086 30.384 7.94312 -8.04742 10.0104 3.81467 TIMING: 48934500 CPU: 69508.8, 0.00879749/step Wall: 69508.8, 0.00879749/step, 2.60381 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48934500 1859.7442 10453.7818 6900.7313 79.9082 -67601.7968 -868.3812 0.0000 0.0000 21766.0551 -27409.9575 307.5871 -49176.0126 -27236.7776 309.1876 -347.8472 -307.5044 310873.8290 4.2898 3.8478 LDB: ============= START OF LOAD BALANCING ============== 69514.3 LDB: ============== END OF LOAD BALANCING =============== 69514.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69514.3 LDB: ============= START OF LOAD BALANCING ============== 69514.6 LDB: Largest compute 122 load 0.039654 is 13.3% of average load 0.298542 LDB: Average compute 0.011346 is 3.8% of average load 0.298542 LDB: TIME 69514.6 LOAD: AVG 0.298542 MAX 0.321597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69514.6 LOAD: AVG 0.298542 MAX 0.321597 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69514.6 LOAD: AVG 0.298542 MAX 0.316124 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69514.6 LDB: =============== DONE WITH MIGRATION ================ 69514.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48935000 WRITING COORDINATES TO RESTART FILE AT STEP 48935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48935000 28.0809 182.512 -54.7008 182.512 322.996 -16.8579 -54.7008 -16.8579 110.128 GPRESSURE: 48935000 -168.449 5.85703 99.1739 294.27 353.083 -120.675 -105.2 -133.739 295.026 PRESSAVG: 48935000 -62.3012 -1.52069 14.8756 -1.52069 25.7495 19.9583 14.8756 19.9583 9.27629 GPRESSAVG: 48935000 -63.2183 -3.75876 14.4593 -0.229068 26.3213 19.6117 18.3098 20.7752 10.1733 TIMING: 48935000 CPU: 69513.2, 0.00890676/step Wall: 69513.2, 0.00890676/step, 2.63492 hours remaining, 3769.523438 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: 48935000 1853.3649 10400.5720 6822.8351 76.0764 -67679.9976 -691.2137 0.0000 0.0000 21949.0504 -27269.3125 310.1731 -49218.3629 -27108.7240 309.2427 153.7352 159.8867 311892.8401 -9.0918 -8.9079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48935000 PRESSURE: 48935500 227.948 94.5283 0.0777857 94.5283 -287.119 95.8661 0.0777857 95.8661 270.922 GPRESSURE: 48935500 207.125 104.522 30.3031 133.823 -205.439 134.896 76.8008 53.5371 273.999 PRESSAVG: 48935500 39.2109 -7.00247 -63.1391 -7.00247 -26.4866 26.6231 -63.1391 26.6231 20.1753 GPRESSAVG: 48935500 38.6033 -8.42019 -64.1581 -7.13818 -25.0663 27.476 -65.5099 25.5834 19.0766 TIMING: 48935500 CPU: 69517.7, 0.00888297/step Wall: 69517.7, 0.00888297/step, 2.62664 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48935500 1862.5744 10230.3866 6879.7263 67.1236 -68240.7966 -320.0173 0.0000 0.0000 21831.9398 -27689.0633 308.5182 -49521.0031 -27511.1619 310.0162 70.5834 91.8952 311820.6565 10.9665 10.8712 PRESSURE: 48936000 63.899 -89.7259 -169.973 -89.7259 102.012 234.688 -169.973 234.688 90.9646 GPRESSURE: 48936000 53.3311 -50.263 -221.529 -20.3816 197.629 123.226 -92.7286 242.009 94.6922 PRESSAVG: 48936000 -21.137 -50.5283 -66.9595 -50.5283 32.6705 16.5112 -66.9595 16.5112 -37.867 GPRESSAVG: 48936000 -20.6188 -48.3973 -66.597 -53.6404 32.7189 17.6518 -65.5597 17.0451 -36.3227 TIMING: 48936000 CPU: 69522.1, 0.00893732/step Wall: 69522.1, 0.00893732/step, 2.64148 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48936000 1817.4536 10230.7835 6928.9680 80.5728 -68048.8638 -481.6152 0.0000 0.0000 22081.3719 -27391.3293 312.0430 -49472.7012 -27214.2155 309.8226 85.6252 115.2174 310669.3841 -8.7778 -8.0742 PRESSURE: 48936500 14.801 -87.2032 100.712 -87.2032 226.473 339.549 100.712 339.549 -169.595 GPRESSURE: 48936500 81.1498 -139.463 155.327 -107.787 179.416 228.028 -105.895 249.791 -134.827 PRESSAVG: 48936500 47.6299 -37.0338 -37.3303 -37.0338 -29.7186 -13.6023 -37.3303 -13.6023 -12.1803 GPRESSAVG: 48936500 48.1565 -38.3998 -36.4277 -36.4897 -31.2433 -12.2342 -34.8961 -13.8194 -10.7643 TIMING: 48936500 CPU: 69526.6, 0.00889382/step Wall: 69526.6, 0.00889382/step, 2.62738 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48936500 1857.2279 10277.5668 6910.7975 81.5565 -68020.6724 -391.9799 0.0000 0.0000 21918.5361 -27366.9676 309.7419 -49285.5037 -27198.8966 309.3318 23.8927 41.9129 310502.0732 1.9103 2.0496 LDB: ============= START OF LOAD BALANCING ============== 69528.5 LDB: ============== END OF LOAD BALANCING =============== 69528.5 LDB: =============== DONE WITH MIGRATION ================ 69528.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69528.9 LDB: Largest compute 280 load 0.041794 is 14.0% of average load 0.299346 LDB: Average compute 0.011349 is 3.8% of average load 0.299346 LDB: TIME 69528.9 LOAD: AVG 0.299346 MAX 0.323948 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69528.9 LOAD: AVG 0.299346 MAX 0.323948 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69528.9 LOAD: AVG 0.299346 MAX 0.317238 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69528.9 LDB: =============== DONE WITH MIGRATION ================ 69528.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48937000 -602.511 130.382 117.215 130.382 -470.86 -91.698 117.215 -91.698 488.192 GPRESSURE: 48937000 -408.368 81.5581 300.599 236.723 -415.078 -180.666 271.888 -308.948 343.401 PRESSAVG: 48937000 -19.5072 2.70753 -51.7129 2.70753 23.5084 23.9731 -51.7129 23.9731 -19.0001 GPRESSAVG: 48937000 -18.2574 3.26223 -54.5678 3.55266 22.4728 24.6251 -49.2515 23.3148 -18.5291 TIMING: 48937000 CPU: 69531, 0.00885559/step Wall: 69531, 0.00885558/step, 2.61486 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48937000 1922.1482 10376.9438 6894.5055 86.2403 -68003.5226 -540.5219 0.0000 0.0000 22057.2483 -27206.9585 311.7021 -49264.2068 -27036.4149 311.0803 -195.0598 -160.0148 310188.1361 -4.9996 -4.7712 PRESSURE: 48937500 314.113 -41.4901 -22.5248 -41.4901 290.466 -340.125 -22.5248 -340.125 -161.676 GPRESSURE: 48937500 235.944 5.03128 -105.637 -126.556 327.101 -277.824 -67.5401 -257.216 -51.7729 PRESSAVG: 48937500 19.7857 -0.383518 -81.1929 -0.383518 -12.4993 65.1649 -81.1929 65.1649 37.2928 GPRESSAVG: 48937500 17.237 0.388477 -80.4178 -1.95906 -8.9116 65.1899 -81.0549 65.4609 35.3958 TIMING: 48937500 CPU: 69535.4, 0.00885433/step Wall: 69535.4, 0.00885433/step, 2.61326 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48937500 1788.5304 10349.0215 6871.1473 75.2785 -67883.0899 -632.6953 0.0000 0.0000 22080.1913 -27351.6163 312.0263 -49431.8077 -27179.4260 310.1195 147.6343 170.4238 311116.6142 14.8597 14.5737 PRESSURE: 48938000 167.947 -194.823 162.167 -194.823 79.6083 -256.902 162.167 -256.902 -21.5748 GPRESSURE: 48938000 245.133 -332.124 5.6288 -111.646 174.798 -296.467 234.649 -372.436 -94.3751 PRESSAVG: 48938000 62.2691 16.3307 -44.417 16.3307 4.09671 16.752 -44.417 16.752 12.7183 GPRESSAVG: 48938000 64.0382 15.8737 -44.3857 17.3993 2.71004 16.3922 -41.8827 18.7072 13.1445 TIMING: 48938000 CPU: 69539.9, 0.00891379/step Wall: 69539.9, 0.00891379/step, 2.62957 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48938000 1796.5229 10295.1410 6884.4016 85.5820 -67828.4351 -615.1585 0.0000 0.0000 21877.7771 -27504.1691 309.1659 -49381.9462 -27334.3511 309.8044 75.3269 108.5187 309720.7609 26.3613 26.6309 LDB: ============= START OF LOAD BALANCING ============== 69542.7 LDB: ============== END OF LOAD BALANCING =============== 69542.7 LDB: =============== DONE WITH MIGRATION ================ 69542.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69543.1 LDB: Largest compute 120 load 0.038948 is 13.0% of average load 0.299802 LDB: Average compute 0.011392 is 3.8% of average load 0.299802 LDB: TIME 69543.1 LOAD: AVG 0.299802 MAX 0.322769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69543.1 LOAD: AVG 0.299802 MAX 0.322769 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69543.1 LOAD: AVG 0.299802 MAX 0.317335 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69543.1 LDB: =============== DONE WITH MIGRATION ================ 69543.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48938500 106.542 130.678 -441.008 130.678 -408.009 -8.30634 -441.008 -8.30634 7.66102 GPRESSURE: 48938500 -102.65 123.171 -506.436 48.2749 -8.79872 -179.7 -494.503 44.9454 -37.4463 PRESSAVG: 48938500 -26.0205 -29.4398 -28.8959 -29.4398 -45.2914 29.9627 -28.8959 29.9627 4.04253 GPRESSAVG: 48938500 -25.3182 -29.661 -28.7596 -30.3563 -45.2267 29.6872 -29.0366 31.654 3.94222 TIMING: 48938500 CPU: 69544.3, 0.0088793/step Wall: 69544.3, 0.0088793/step, 2.61816 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48938500 1852.0780 10163.7013 6906.4758 79.3772 -67713.5908 -641.3708 0.0000 0.0000 22046.2422 -27307.0871 311.5466 -49353.3293 -27137.6048 309.1492 -97.9354 -49.6317 310710.5880 -22.4231 -22.2009 PRESSURE: 48939000 365.182 -473.909 -236.781 -473.909 495.86 -375.694 -236.781 -375.694 445.158 GPRESSURE: 48939000 498.929 -250.888 -166.107 -505.193 486.893 -299.6 -335.82 -326.309 335.791 PRESSAVG: 48939000 -11.8591 5.7861 -34.7448 5.7861 -8.69366 20.0447 -34.7448 20.0447 23.8987 GPRESSAVG: 48939000 -10.7976 5.78138 -33.6302 8.90776 -7.4758 19.2465 -35.5929 20.2726 23.8198 TIMING: 48939000 CPU: 69548.8, 0.00885006/step Wall: 69548.8, 0.00885006/step, 2.60831 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48939000 1876.4340 10258.6031 6872.4507 74.2316 -67897.3175 -512.1415 0.0000 0.0000 22047.7579 -27279.9817 311.5680 -49327.7396 -27103.1420 309.3620 435.4001 440.5378 310412.4090 1.1153 1.8488 PRESSURE: 48939500 341.027 -155.94 -58.9148 -155.94 250.604 300.404 -58.9148 300.404 75.7693 GPRESSURE: 48939500 472.034 -149.91 -147.832 -48.1948 232.364 200.951 -45.7951 296.599 -24.426 PRESSAVG: 48939500 13.8083 32.881 -37.5382 32.881 -15.9101 122.819 -37.5382 122.819 6.73796 GPRESSAVG: 48939500 12.9494 35.7438 -37.3023 30.1586 -16.8852 122.977 -35.3822 124.038 7.158 TIMING: 48939500 CPU: 69553.2, 0.00883026/step Wall: 69553.2, 0.00883026/step, 2.60125 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48939500 1806.0958 10364.1504 6818.2572 82.2317 -67558.0017 -682.1209 0.0000 0.0000 21772.6619 -27396.7255 307.6805 -49169.3874 -27233.6672 308.7861 222.4668 226.6575 310490.3501 1.5454 1.0740 LDB: ============= START OF LOAD BALANCING ============== 69556.9 LDB: ============== END OF LOAD BALANCING =============== 69556.9 LDB: =============== DONE WITH MIGRATION ================ 69556.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69557.2 LDB: Largest compute 120 load 0.041318 is 13.8% of average load 0.299322 LDB: Average compute 0.011351 is 3.8% of average load 0.299322 LDB: TIME 69557.2 LOAD: AVG 0.299322 MAX 0.325542 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69557.2 LOAD: AVG 0.299322 MAX 0.325542 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69557.2 LOAD: AVG 0.299322 MAX 0.316074 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69557.2 LDB: =============== DONE WITH MIGRATION ================ 69557.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48940000 WRITING COORDINATES TO RESTART FILE AT STEP 48940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48940000 -672.827 268.083 -300.328 268.083 -7.83648 209.078 -300.328 209.078 -290.995 GPRESSURE: 48940000 -500.585 395.954 -249.868 163.601 -40.0025 133.682 -100.811 311.638 -356.981 PRESSAVG: 48940000 -54.0761 46.9886 -26.0549 46.9886 17.1051 30.3489 -26.0549 30.3489 2.44438 GPRESSAVG: 48940000 -53.7344 46.4882 -26.6011 45.3441 16.1379 29.2434 -25.565 29.4045 2.16571 TIMING: 48940000 CPU: 69557.7, 0.00902458/step Wall: 69557.7, 0.00902459/step, 2.65724 hours remaining, 3769.523438 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: 48940000 1828.1042 10240.7729 6824.9787 86.7476 -67337.8006 -958.4174 0.0000 0.0000 21982.2935 -27333.3212 310.6429 -49315.6146 -27158.9269 309.7608 -323.8864 -299.1895 310438.4787 -11.5089 -11.8103 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48940000 PRESSURE: 48940500 -330.289 298.786 -8.20493 298.786 -448.588 -127.921 -8.20493 -127.921 -244.997 GPRESSURE: 48940500 -294.745 495.081 -95.5568 305.857 -273.899 25.1007 -18.8312 -51.5716 -347.823 PRESSAVG: 48940500 -24.0477 -34.7917 -7.66378 -34.7917 -11.4388 12.239 -7.66378 12.239 35.2306 GPRESSAVG: 48940500 -24.1009 -35.445 -7.32723 -33.8653 -10.9829 11.3742 -9.06172 11.1792 36.5136 TIMING: 48940500 CPU: 69562.2, 0.00893658/step Wall: 69562.2, 0.00893658/step, 2.63008 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48940500 1903.4676 10395.5181 6812.6362 82.1704 -67742.5279 -675.1827 0.0000 0.0000 21960.7346 -27263.1837 310.3382 -49223.9183 -27093.7194 309.9954 -341.2913 -305.4890 309935.9349 -0.0853 0.4766 PRESSURE: 48941000 -511.666 -471.276 28.2125 -471.276 334.424 -101.804 28.2125 -101.804 56.704 GPRESSURE: 48941000 -461.568 -387.081 27.828 -413.224 217.23 -284.267 116.584 -150.54 154.57 PRESSAVG: 48941000 3.71593 7.97611 20.8551 7.97611 27.2838 8.33982 20.8551 8.33982 10.8241 GPRESSAVG: 48941000 3.86772 9.7016 21.7471 6.1583 28.0383 9.02835 21.1803 8.65852 10.1984 TIMING: 48941000 CPU: 69566.6, 0.00891996/step Wall: 69566.6, 0.00891996/step, 2.62395 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48941000 1917.6425 10383.8144 6853.3449 79.6345 -67714.0610 -623.7816 0.0000 0.0000 21738.7966 -27364.6098 307.2019 -49103.4064 -27186.4396 310.8442 -40.1793 -29.9229 310559.8866 13.9413 14.0348 LDB: ============= START OF LOAD BALANCING ============== 69571.2 LDB: ============== END OF LOAD BALANCING =============== 69571.2 LDB: =============== DONE WITH MIGRATION ================ 69571.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69571.6 LDB: Largest compute 280 load 0.042230 is 14.1% of average load 0.300032 LDB: Average compute 0.011362 is 3.8% of average load 0.300032 LDB: TIME 69571.6 LOAD: AVG 0.300032 MAX 0.319841 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69571.6 LOAD: AVG 0.300032 MAX 0.319841 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69571.6 LOAD: AVG 0.300032 MAX 0.316215 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69571.6 LDB: =============== DONE WITH MIGRATION ================ 69571.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48941500 -257.644 280.006 -64.6855 280.006 146.113 33.0597 -64.6855 33.0597 215.987 GPRESSURE: 48941500 -174.775 -122.374 -22.6598 260.238 319.267 172.163 -27.5016 70.0549 39.3608 PRESSAVG: 48941500 -49.5072 -12.719 -16.8452 -12.719 -23.9106 -32.1975 -16.8452 -32.1975 -14.9149 GPRESSAVG: 48941500 -46.3086 -12.6654 -18.5345 -13.0017 -24.857 -31.4319 -16.5494 -32.9984 -15.9854 TIMING: 48941500 CPU: 69571, 0.00884339/step Wall: 69571, 0.00884339/step, 2.6002 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48941500 1855.4619 10384.9680 6826.2213 82.8259 -67534.6729 -766.0474 0.0000 0.0000 22010.5680 -27140.6751 311.0425 -49151.2432 -26957.9058 310.1043 34.8187 61.2843 310319.0774 -29.4442 -29.0503 PRESSURE: 48942000 -58.4607 -108.977 148.538 -108.977 509.877 36.747 148.538 36.747 -133.364 GPRESSURE: 48942000 126.117 28.3576 52.7188 -267.205 411.412 181.83 277.294 -33.352 -124.859 PRESSAVG: 48942000 -9.90121 -6.41954 -34.3611 -6.41954 17.5082 35.2718 -34.3611 35.2718 -8.78941 GPRESSAVG: 48942000 -9.04057 -5.18063 -33.5373 -4.88165 17.3437 35.7943 -35.7384 35.0237 -8.7596 TIMING: 48942000 CPU: 69575.5, 0.00886086/step Wall: 69575.5, 0.00886086/step, 2.60411 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48942000 1868.5382 10339.7101 6894.5217 69.3827 -67963.2920 -519.3008 0.0000 0.0000 22038.7368 -27271.7032 311.4405 -49310.4400 -27107.0251 310.9656 106.0174 137.5566 309120.3903 -0.3941 -0.1521 PRESSURE: 48942500 241.983 -149.467 -279.022 -149.467 545.2 233.769 -279.022 233.769 329.378 GPRESSURE: 48942500 382.146 -387.496 -138.655 -220.497 561.604 144.406 -184.539 298.041 213.605 PRESSAVG: 48942500 -4.16337 57.7056 -30.6843 57.7056 44.0202 38.8587 -30.6843 38.8587 18.078 GPRESSAVG: 48942500 -4.01408 56.8393 -31.6249 60.1328 45.7818 37.1943 -31.8293 38.1783 18.1205 TIMING: 48942500 CPU: 69579.9, 0.00889077/step Wall: 69579.9, 0.00889077/step, 2.61166 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48942500 1858.5800 10127.6444 6870.1100 83.4978 -67884.2399 -635.3631 0.0000 0.0000 21935.1666 -27644.6040 309.9769 -49579.7707 -27468.8803 308.7804 372.1872 385.7850 309793.9815 19.3116 19.9627 LDB: ============= START OF LOAD BALANCING ============== 69585.4 LDB: ============== END OF LOAD BALANCING =============== 69585.4 LDB: =============== DONE WITH MIGRATION ================ 69585.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69585.8 LDB: Largest compute 2547 load 0.038916 is 12.9% of average load 0.300639 LDB: Average compute 0.011348 is 3.8% of average load 0.300639 LDB: TIME 69585.8 LOAD: AVG 0.300639 MAX 0.323806 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69585.8 LOAD: AVG 0.300639 MAX 0.323806 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69585.8 LOAD: AVG 0.300639 MAX 0.318336 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69585.8 LDB: =============== DONE WITH MIGRATION ================ 69585.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48943000 -125.615 -295.848 7.67829 -295.848 -134.211 -237.711 7.67829 -237.711 -49.3222 GPRESSURE: 48943000 -115.445 -450.579 82.007 -445.426 -105.823 -210.104 -61.6722 -70.0313 -59.3205 PRESSAVG: 48943000 -19.6404 -12.9494 72.6617 -12.9494 4.17298 13.7632 72.6617 13.7632 14.2258 GPRESSAVG: 48943000 -20.5322 -12.6763 73.141 -14.3688 4.18717 15.2448 73.2554 14.6998 13.4835 TIMING: 48943000 CPU: 69584.4, 0.00889759/step Wall: 69584.4, 0.00889759/step, 2.61243 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48943000 1853.5284 10375.6127 6905.3493 88.3212 -67670.3223 -684.6480 0.0000 0.0000 21879.1905 -27252.9683 309.1859 -49132.1587 -27080.9734 308.6752 -103.0494 -93.5293 310959.8262 -0.4139 -0.9538 PRESSURE: 48943500 195.561 -202.166 64.2663 -202.166 -0.945154 -112.061 64.2663 -112.061 221.62 GPRESSURE: 48943500 147.995 -92.9837 95.6659 -283.089 46.9766 -123.149 97.9573 -106.541 275.998 PRESSAVG: 48943500 -58.3599 16.9004 -18.6877 16.9004 2.04093 -20.5483 -18.6877 -20.5483 6.52066 GPRESSAVG: 48943500 -58.979 17.566 -17.8126 18.5667 2.83519 -20.0393 -16.4265 -21.7636 6.96374 TIMING: 48943500 CPU: 69588.8, 0.00884239/step Wall: 69588.8, 0.00884239/step, 2.59499 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48943500 1806.4677 10488.9417 6878.5706 83.5457 -67773.4039 -637.5716 0.0000 0.0000 22036.2016 -27117.2483 311.4047 -49153.4499 -26942.6686 310.1157 138.7451 156.9900 311012.1282 -16.5994 -16.3934 PRESSURE: 48944000 -111.507 335.616 255.01 335.616 -78.7806 -17.6334 255.01 -17.6334 -761.605 GPRESSURE: 48944000 -64.7108 186.365 185.119 382.462 -112.613 -119.61 238.228 61.65 -664.377 PRESSAVG: 48944000 -61.2325 2.07386 -13.4559 2.07386 70.09 26.3702 -13.4559 26.3702 26.6083 GPRESSAVG: 48944000 -62.9034 5.03772 -15.2048 2.15864 70.6382 25.4218 -14.3865 24.5785 24.3997 TIMING: 48944000 CPU: 69593.2, 0.00880813/step Wall: 69593.2, 0.00880813/step, 2.58372 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48944000 1870.2189 10226.5739 6866.5088 77.0538 -67841.2009 -589.0312 0.0000 0.0000 21841.4685 -27548.4081 308.6528 -49389.8767 -27377.4770 309.3583 -317.2979 -280.5668 310523.2071 11.8219 10.7115 PRESSURE: 48944500 8.37003 29.6906 -223.553 29.6906 -232.468 204.054 -223.553 204.054 -547.116 GPRESSURE: 48944500 16.2344 -95.4764 -211.732 49.4658 -234.563 251.546 -128.729 248.001 -577.774 PRESSAVG: 48944500 46.9854 40.3297 36.9451 40.3297 -14.1948 -0.962211 36.9451 -0.962211 29.3208 GPRESSAVG: 48944500 48.2046 38.0204 37.2611 41.443 -14.1225 -1.71213 35.6712 -3.00382 28.973 TIMING: 48944500 CPU: 69597.6, 0.00880763/step Wall: 69597.6, 0.00880763/step, 2.58235 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48944500 1896.0070 10421.8371 6854.0945 100.9379 -67921.2356 -451.0020 0.0000 0.0000 21904.8681 -27194.4929 309.5488 -49099.3610 -27030.2348 309.7870 -257.0715 -265.3677 310415.7284 20.7038 21.0183 LDB: ============= START OF LOAD BALANCING ============== 69599.5 LDB: ============== END OF LOAD BALANCING =============== 69599.5 LDB: =============== DONE WITH MIGRATION ================ 69599.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69599.9 LDB: Largest compute 280 load 0.038861 is 13.0% of average load 0.299640 LDB: Average compute 0.011343 is 3.8% of average load 0.299640 LDB: TIME 69599.9 LOAD: AVG 0.29964 MAX 0.320139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69599.9 LOAD: AVG 0.29964 MAX 0.320139 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69599.9 LOAD: AVG 0.29964 MAX 0.316916 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69599.9 LDB: =============== DONE WITH MIGRATION ================ 69599.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48945000 WRITING COORDINATES TO RESTART FILE AT STEP 48945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48945000 262.306 605.657 287.653 605.657 892.768 387.236 287.653 387.236 703.92 GPRESSURE: 48945000 352.238 412.93 321.633 400.579 844.502 458.06 289.064 271.215 683.192 PRESSAVG: 48945000 15.8261 -14.8027 70.2144 -14.8027 -20.649 64.9444 70.2144 64.9444 1.02287 GPRESSAVG: 48945000 16.3898 -14.1705 71.451 -16.9548 -19.7017 65.5069 68.8864 63.7778 1.13246 TIMING: 48945000 CPU: 69602.1, 0.00901588/step Wall: 69602.1, 0.00901588/step, 2.64215 hours remaining, 3769.523438 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: 48945000 1864.6043 10372.3707 6929.0337 100.9435 -67636.8061 -321.0837 0.0000 0.0000 21946.6372 -26744.3004 310.1390 -48690.9376 -26572.4982 311.1809 619.6645 626.6443 311148.0158 -1.2667 -0.7265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48945000 PRESSURE: 48945500 -273.668 78.4341 531.067 78.4341 971.078 -568.777 531.067 -568.777 -363.387 GPRESSURE: 48945500 -443.065 64.277 528.919 -84.1336 955.684 -476.52 491.8 -604.729 -263.293 PRESSAVG: 48945500 -29.7386 -34.5818 36.8232 -34.5818 25.8826 -4.77663 36.8232 -4.77663 10.4458 GPRESSAVG: 48945500 -29.7428 -33.1024 36.055 -32.2211 25.0117 -7.08941 37.9397 -3.95238 12.0559 TIMING: 48945500 CPU: 69606.5, 0.0088624/step Wall: 69606.5, 0.0088624/step, 2.59595 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48945500 1885.7987 10347.1237 6826.8665 78.4613 -67810.1770 -495.4943 0.0000 0.0000 21838.8221 -27328.5991 308.6154 -49167.4211 -27148.8073 310.2014 111.3410 83.1084 311868.0375 2.1966 2.4416 PRESSURE: 48946000 -20.2865 157.591 -214.428 157.591 -148.362 -265.144 -214.428 -265.144 -146.076 GPRESSURE: 48946000 1.759 13.937 -224.861 48.562 -135.103 -274.381 -171.04 26.3757 -130.838 PRESSAVG: 48946000 9.41523 14.9197 33.935 14.9197 -8.80905 66.0065 33.935 66.0065 35.5759 GPRESSAVG: 48946000 8.92408 12.5252 32.4376 14.8254 -10.9836 67.6233 32.9088 64.818 36.2115 TIMING: 48946000 CPU: 69610.9, 0.0088157/step Wall: 69610.9, 0.0088157/step, 2.58104 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48946000 1838.0828 10412.7353 6927.1185 86.5010 -67667.2131 -604.4397 0.0000 0.0000 21950.9985 -27056.2166 310.2006 -49007.2151 -26891.8521 309.8204 -104.9082 -88.0605 311746.4436 12.0607 11.3840 LDB: ============= START OF LOAD BALANCING ============== 69613.8 LDB: ============== END OF LOAD BALANCING =============== 69613.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69613.8 LDB: ============= START OF LOAD BALANCING ============== 69614.1 LDB: Largest compute 2451 load 0.041072 is 13.7% of average load 0.300486 LDB: Average compute 0.011319 is 3.8% of average load 0.300486 LDB: TIME 69614.1 LOAD: AVG 0.300486 MAX 0.324491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69614.1 LOAD: AVG 0.300486 MAX 0.324491 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69614.1 LOAD: AVG 0.300486 MAX 0.317047 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69614.1 LDB: =============== DONE WITH MIGRATION ================ 69614.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48946500 -268.501 -260.134 57.399 -260.134 -171.765 -98.2149 57.399 -98.2149 -771.218 GPRESSURE: 48946500 -241.923 -165.533 65.6126 -214.44 -187.004 -50.4919 229.726 168.315 -708.118 PRESSAVG: 48946500 -51.1818 -15.0009 14.5623 -15.0009 47.3679 78.4206 14.5623 78.4206 -7.06729 GPRESSAVG: 48946500 -51.1322 -14.6343 15.1665 -16.7445 46.892 78.6413 15.1309 77.383 -6.92605 TIMING: 48946500 CPU: 69615.4, 0.00886119/step Wall: 69615.4, 0.00886119/step, 2.59313 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48946500 1882.3996 10272.6719 6813.1564 81.9807 -67547.1634 -767.9680 0.0000 0.0000 22190.7760 -27074.1467 313.5891 -49264.9227 -26899.8359 311.0025 -403.8280 -379.0150 311821.7692 -3.6271 -3.7221 PRESSURE: 48947000 -225.384 -258.664 217.537 -258.664 -93.2025 149.854 217.537 149.854 -17.0916 GPRESSURE: 48947000 -25.6868 -85.6548 243.479 -438.947 2.79974 54.3623 142.934 173.412 -187.304 PRESSAVG: 48947000 21.0513 -5.13698 35.0246 -5.13698 -18.1911 -6.94978 35.0246 -6.94978 14.1569 GPRESSAVG: 48947000 22.408 -6.92292 32.9751 -5.24886 -18.4481 -7.78027 33.3398 -7.81534 12.6121 TIMING: 48947000 CPU: 69619.8, 0.00886483/step Wall: 69619.8, 0.00886483/step, 2.59296 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48947000 1859.6983 10427.7433 6867.9883 91.9906 -67795.0560 -643.6412 0.0000 0.0000 22162.6435 -27028.6332 313.1915 -49191.2767 -26849.5596 311.5572 -111.8927 -70.0638 310341.9478 5.6724 5.5240 PRESSURE: 48947500 -810.684 64.2665 616.671 64.2665 -365.483 124.24 616.671 124.24 -394.913 GPRESSURE: 48947500 -724.372 53.8881 473.324 288.56 -279.108 -48.884 653.148 2.04052 -479.256 PRESSAVG: 48947500 11.6909 8.44846 43.0197 8.44846 23.6755 25.343 43.0197 25.343 4.48714 GPRESSAVG: 48947500 12.0777 7.03204 41.8276 8.35795 24.3891 27.3222 42.6189 24.6197 4.71558 TIMING: 48947500 CPU: 69624.2, 0.00889116/step Wall: 69624.2, 0.00889116/step, 2.59943 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48947500 1908.6764 10279.4530 6882.8949 82.9037 -67840.9061 -564.2697 0.0000 0.0000 22099.7836 -27151.4643 312.3032 -49251.2479 -26973.7395 312.2491 -523.6935 -494.2450 311050.1374 13.2845 13.7274 LDB: ============= START OF LOAD BALANCING ============== 69628 LDB: ============== END OF LOAD BALANCING =============== 69628 LDB: =============== DONE WITH MIGRATION ================ 69628 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69628.3 LDB: Largest compute 77 load 0.038662 is 12.9% of average load 0.299110 LDB: Average compute 0.011325 is 3.8% of average load 0.299110 LDB: TIME 69628.3 LOAD: AVG 0.29911 MAX 0.329896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69628.3 LOAD: AVG 0.29911 MAX 0.329896 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69628.3 LOAD: AVG 0.29911 MAX 0.316857 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69628.3 LDB: =============== DONE WITH MIGRATION ================ 69628.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48948000 -105.593 1.02119 314.856 1.02119 -152.497 -36.9909 314.856 -36.9909 -115.234 GPRESSURE: 48948000 16.6643 74.8879 466.143 -91.8997 -202.948 -78.6762 217.767 -283.847 -110.171 PRESSAVG: 48948000 -7.42119 39.4126 102.279 39.4126 -4.13981 16.6643 102.279 16.6643 -10.4399 GPRESSAVG: 48948000 -8.12207 38.5944 103.773 39.1431 -3.4434 15.9725 103.883 18.4991 -7.85876 TIMING: 48948000 CPU: 69628.7, 0.00889784/step Wall: 69628.7, 0.00889784/step, 2.60015 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48948000 1857.8717 10335.7285 6853.2514 70.4668 -67598.1311 -599.0798 0.0000 0.0000 22139.9795 -26939.9131 312.8712 -49079.8926 -26761.9648 311.4311 -124.4414 -98.8182 311444.2318 -7.3336 -6.4747 PRESSURE: 48948500 -19.746 3.46302 25.7775 3.46302 359.875 -162.89 25.7775 -162.89 56.4284 GPRESSURE: 48948500 107.007 156.305 119.409 -3.27525 222.885 -21.7303 -99.7385 -120.711 128.665 PRESSAVG: 48948500 5.47116 -18.8204 111.448 -18.8204 3.43522 -3.27641 111.448 -3.27641 2.79803 GPRESSAVG: 48948500 6.79283 -19.9872 108.197 -17.3 1.82006 -3.44641 113.115 -4.7389 4.63943 TIMING: 48948500 CPU: 69633.1, 0.00882691/step Wall: 69633.1, 0.00882691/step, 2.57819 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48948500 1841.8195 10451.4889 6840.6404 77.8076 -67963.6472 -365.5043 0.0000 0.0000 22158.7861 -26958.6090 313.1370 -49117.3952 -26789.4011 311.7523 132.1856 152.8522 311204.7208 3.9015 4.4174 PRESSURE: 48949000 241.799 -31.5829 385.946 -31.5829 -186.361 26.2432 385.946 26.2432 -177.77 GPRESSURE: 48949000 -117.442 31.4159 318.05 -98.4974 76.0569 115.719 404.396 102.74 -107.036 PRESSAVG: 48949000 16.829 -12.7453 32.631 -12.7453 22.362 27.1723 32.631 27.1723 22.2175 GPRESSAVG: 48949000 15.5184 -12.4905 32.5881 -13.4157 23.9721 26.5725 31.5355 28.856 22.1127 TIMING: 48949000 CPU: 69637.5, 0.00885175/step Wall: 69637.5, 0.00885175/step, 2.58422 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48949000 1923.2006 10415.6015 6867.0707 82.5719 -67927.7313 -471.3251 0.0000 0.0000 22085.9729 -27024.6389 312.1080 -49110.6118 -26848.8189 311.8720 -40.7773 -49.4739 312470.8787 20.4695 20.5344 LDB: ============= START OF LOAD BALANCING ============== 69642.2 LDB: ============== END OF LOAD BALANCING =============== 69642.2 LDB: =============== DONE WITH MIGRATION ================ 69642.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69642.5 LDB: Largest compute 2467 load 0.040555 is 13.6% of average load 0.299064 LDB: Average compute 0.011338 is 3.8% of average load 0.299064 LDB: TIME 69642.5 LOAD: AVG 0.299064 MAX 0.333871 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69642.5 LOAD: AVG 0.299064 MAX 0.333871 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69642.5 LOAD: AVG 0.299064 MAX 0.316201 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69642.5 LDB: =============== DONE WITH MIGRATION ================ 69642.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48949500 284.318 121.526 -44.5905 121.526 390.889 -110.149 -44.5905 -110.149 -22.6614 GPRESSURE: 48949500 127.682 105.127 64.5102 66.1531 412.831 -86.8682 69.5492 25.3717 186.889 PRESSAVG: 48949500 -50.9025 28.1269 43.1482 28.1269 35.8414 -17.2172 43.1482 -17.2172 10.9094 GPRESSAVG: 48949500 -51.1509 29.4429 44.4388 25.3157 35.3657 -17.2555 44.3575 -18.6693 10.8583 TIMING: 48949500 CPU: 69642, 0.00896238/step Wall: 69642, 0.00896238/step, 2.61527 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48949500 1851.2047 10320.4313 6842.1590 87.2731 -67912.7262 -517.4800 0.0000 0.0000 22076.3877 -27252.7503 311.9726 -49329.1380 -27083.2355 310.4274 217.5152 242.4675 311790.0099 -1.3839 -1.6423 WRITING COORDINATES TO DCD FILE AT STEP 48950000 WRITING COORDINATES TO RESTART FILE AT STEP 48950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48950000 469.99 388.524 -182.77 388.524 -76.5975 -365.61 -182.77 -365.61 392.911 GPRESSURE: 48950000 567.417 403.183 -127.995 386.557 -54.062 -343.652 -151.583 -528.712 335.96 PRESSAVG: 48950000 20.7326 30.8262 39.6911 30.8262 -7.80072 -20.07 39.6911 -20.07 8.74432 GPRESSAVG: 48950000 22.4593 29.6541 36.6447 31.4049 -8.50912 -18.7352 39.6246 -19.8313 6.98566 TIMING: 48950000 CPU: 69646.5, 0.00891287/step Wall: 69646.5, 0.00891287/step, 2.59959 hours remaining, 3769.523438 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: 48950000 1851.2121 10324.8006 6941.8902 77.6243 -67676.2872 -716.3842 0.0000 0.0000 21847.5383 -27349.6059 308.7386 -49197.1442 -27178.9936 310.2172 262.1012 283.1050 310468.8484 7.2254 6.9786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48950000 PRESSURE: 48950500 254.6 -100.974 -325.673 -100.974 -813.114 -138.167 -325.673 -138.167 -253.131 GPRESSURE: 48950500 77.7572 -67.5546 -207.985 5.42041 -675.003 -154.313 -183.07 -18.0208 -215.477 PRESSAVG: 48950500 -20.9503 22.7198 89.2169 22.7198 3.977 -13.7742 89.2169 -13.7742 0.87147 GPRESSAVG: 48950500 -23.5416 21.8214 88.2881 21.0671 4.35807 -14.2666 87.9965 -12.3801 0.704895 TIMING: 48950500 CPU: 69650.9, 0.00880533/step Wall: 69650.9, 0.00880533/step, 2.567 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48950500 1866.6294 10411.7111 6943.5713 81.0768 -67768.0909 -740.4709 0.0000 0.0000 21949.9329 -27255.6401 310.1856 -49205.5730 -27084.1827 309.7954 -270.5486 -270.9077 312107.4579 -5.3673 -6.1595 LDB: ============= START OF LOAD BALANCING ============== 69656.3 LDB: ============== END OF LOAD BALANCING =============== 69656.3 LDB: =============== DONE WITH MIGRATION ================ 69656.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69656.7 LDB: Largest compute 82 load 0.038622 is 12.8% of average load 0.300933 LDB: Average compute 0.011355 is 3.8% of average load 0.300933 LDB: TIME 69656.7 LOAD: AVG 0.300933 MAX 0.329135 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69656.7 LOAD: AVG 0.300933 MAX 0.329135 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69656.7 LOAD: AVG 0.300933 MAX 0.318344 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69656.7 LDB: =============== DONE WITH MIGRATION ================ 69656.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48951000 152.963 225.255 -115.22 225.255 187.348 -12.7601 -115.22 -12.7601 -128.429 GPRESSURE: 48951000 330.457 -40.6429 -155.747 161.496 -59.145 126.231 -165.818 289.182 -15.9037 PRESSAVG: 48951000 69.9063 -32.5656 32.1091 -32.5656 -6.93984 34.7586 32.1091 34.7586 5.55315 GPRESSAVG: 48951000 70.8324 -34.4619 30.4514 -33.7602 -6.39658 35.0727 35.1722 35.9646 5.47062 TIMING: 48951000 CPU: 69655.3, 0.00884224/step Wall: 69655.3, 0.00884224/step, 2.57653 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48951000 1910.8258 10291.2210 6905.0028 81.6103 -67667.8133 -744.8769 0.0000 0.0000 21970.2860 -27253.7442 310.4732 -49224.0303 -27081.1548 310.6354 70.6274 85.1361 310566.0281 22.8399 23.3021 PRESSURE: 48951500 228.458 -75.4206 346.989 -75.4206 20.5079 -297.946 346.989 -297.946 129.621 GPRESSURE: 48951500 257.752 129.218 114.782 -6.03322 148.188 -42.268 263.213 -302.838 35.8696 PRESSAVG: 48951500 -19.2037 -60.4808 38.3492 -60.4808 -16.0075 -36.2533 38.3492 -36.2533 -7.1388 GPRESSAVG: 48951500 -17.5141 -58.3743 38.7678 -61.8555 -15.5329 -38.4134 35.502 -35.541 -5.14776 TIMING: 48951500 CPU: 69659.7, 0.00882119/step Wall: 69659.7, 0.00882119/step, 2.56917 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48951500 1881.2375 10477.8820 6891.8606 75.1331 -67607.3393 -738.8164 0.0000 0.0000 21985.0622 -27034.9802 310.6820 -49020.0424 -26865.3813 311.0841 126.1957 147.2698 311116.1394 -14.1167 -12.7316 PRESSURE: 48952000 316.421 -53.2738 178.982 -53.2738 82.6515 -197.652 178.982 -197.652 536.311 GPRESSURE: 48952000 251.673 -71.8564 284.582 -11.5877 132.705 -125.739 490.217 -145.935 584.443 PRESSAVG: 48952000 56.6201 -14.4745 6.33578 -14.4745 -26.9566 -19.5713 6.33578 -19.5713 20.6628 GPRESSAVG: 48952000 58.9701 -16.5677 5.63472 -13.1477 -27.9682 -17.5229 9.83565 -20.2318 18.9579 TIMING: 48952000 CPU: 69664.2, 0.00891686/step Wall: 69664.2, 0.00891686/step, 2.5958 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48952000 1868.0976 10253.7304 6900.6056 82.0512 -67684.5506 -662.4505 0.0000 0.0000 21942.3811 -27300.1352 310.0789 -49242.5164 -27135.4480 310.6653 311.7947 322.9405 309553.3932 16.7754 16.6533 PRESSURE: 48952500 229.746 110.203 -287.217 110.203 -230.465 -21.0942 -287.217 -21.0942 -155.162 GPRESSURE: 48952500 22.5968 180.903 -413.411 3.83323 -7.52816 -21.7642 -145.746 -79.4201 -131.741 PRESSAVG: 48952500 -39.6268 -28.7714 -21.4168 -28.7714 -24.5624 -41.1185 -21.4168 -41.1185 0.606074 GPRESSAVG: 48952500 -40.2865 -28.7256 -21.0196 -29.2211 -25.35 -42.9598 -21.4916 -40.959 1.02937 TIMING: 48952500 CPU: 69668.6, 0.00882739/step Wall: 69668.6, 0.00882739/step, 2.56852 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48952500 1835.2960 10295.4433 6817.1414 90.3109 -68019.0915 -522.0873 0.0000 0.0000 22025.5927 -27477.3946 311.2548 -49502.9873 -27293.9367 308.9616 -51.9602 -38.8907 310834.9593 -21.1944 -21.5357 LDB: ============= START OF LOAD BALANCING ============== 69670.5 LDB: ============== END OF LOAD BALANCING =============== 69670.5 LDB: =============== DONE WITH MIGRATION ================ 69670.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69670.9 LDB: Largest compute 2467 load 0.039681 is 13.3% of average load 0.299277 LDB: Average compute 0.011326 is 3.8% of average load 0.299277 LDB: TIME 69670.9 LOAD: AVG 0.299277 MAX 0.319985 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69670.9 LOAD: AVG 0.299277 MAX 0.319985 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69670.9 LOAD: AVG 0.299277 MAX 0.31667 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69670.9 LDB: =============== DONE WITH MIGRATION ================ 69670.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48953000 307.471 -25.0383 443.146 -25.0383 -314.249 -208.371 443.146 -208.371 -70.827 GPRESSURE: 48953000 207.5 43.7838 361.398 -34.1585 -269.116 -334.087 344.169 -79.6524 19.555 PRESSAVG: 48953000 79.9399 31.3084 -51.718 31.3084 -24.0855 -24.8752 -51.718 -24.8752 7.34626 GPRESSAVG: 48953000 79.7857 30.791 -53.0499 33.3474 -22.8249 -24.345 -53.7588 -25.2729 7.42865 TIMING: 48953000 CPU: 69673, 0.00884312/step Wall: 69673, 0.00884312/step, 2.57187 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48953000 1881.5093 10293.4793 6842.1373 79.1657 -67832.3993 -549.1163 0.0000 0.0000 21885.9505 -27399.2735 309.2814 -49285.2239 -27223.2184 309.3829 -25.8684 -14.0202 311134.9346 21.0669 21.4632 PRESSURE: 48953500 194.666 -54.3906 -43.8717 -54.3906 -25.366 256.824 -43.8717 256.824 363.229 GPRESSURE: 48953500 194.58 -38.431 91.1299 -128.861 32.0688 216.472 -30.3951 248.8 406.26 PRESSAVG: 48953500 12.7504 -47.6375 1.31157 -47.6375 -49.356 -0.575644 1.31157 -0.575644 -24.3931 GPRESSAVG: 48953500 12.5924 -50.3389 1.81518 -48.0446 -50.1445 1.02332 3.19643 -0.980803 -22.9635 TIMING: 48953500 CPU: 69677.4, 0.00885793/step Wall: 69677.4, 0.00885793/step, 2.57495 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48953500 1857.7542 10441.3931 6878.5659 87.5587 -67814.0311 -517.2066 0.0000 0.0000 21758.4477 -27307.5180 307.4796 -49065.9657 -27130.5443 309.4500 177.5094 210.9693 310694.7966 -20.3329 -20.1719 PRESSURE: 48954000 77.4176 -23.6639 525.197 -23.6639 103.422 -176.572 525.197 -176.572 -712.176 GPRESSURE: 48954000 -6.09679 -74.5351 629.021 55.9261 155.632 -181.035 196.347 -373.427 -634.16 PRESSAVG: 48954000 -8.10343 -64.2794 97.1262 -64.2794 -58.4205 11.8412 97.1262 11.8412 23.9755 GPRESSAVG: 48954000 -7.94095 -62.7085 95.944 -65.8035 -57.2036 11.2086 97.2445 14.1128 23.206 TIMING: 48954000 CPU: 69681.9, 0.00894958/step Wall: 69681.9, 0.00894958/step, 2.60035 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48954000 1879.5709 10340.1926 6902.1593 83.6509 -67969.9226 -550.0546 0.0000 0.0000 21881.3457 -27433.0578 309.2163 -49314.4034 -27255.3568 309.1491 -177.1120 -161.5417 311902.7017 -14.1828 -13.9795 LDB: ============= START OF LOAD BALANCING ============== 69684.8 LDB: ============== END OF LOAD BALANCING =============== 69684.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69684.8 LDB: ============= START OF LOAD BALANCING ============== 69685.1 LDB: Largest compute 2530 load 0.039378 is 13.1% of average load 0.300103 LDB: Average compute 0.011321 is 3.8% of average load 0.300103 LDB: TIME 69685.1 LOAD: AVG 0.300103 MAX 0.335351 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69685.1 LOAD: AVG 0.300103 MAX 0.335351 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69685.1 LOAD: AVG 0.300103 MAX 0.318022 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69685.1 LDB: =============== DONE WITH MIGRATION ================ 69685.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48954500 38.8334 -20.8868 -15.6403 -20.8868 -127.433 409.093 -15.6403 409.093 167.641 GPRESSURE: 48954500 48.3218 21.9673 -197.034 -90.0789 -15.1173 386.592 -1.94238 243.132 195.387 PRESSAVG: 48954500 51.4748 -33.6306 55.5486 -33.6306 -30.0579 70.0172 55.5486 70.0172 2.75761 GPRESSAVG: 48954500 52.6125 -34.7387 56.5257 -30.1673 -31.3439 71.319 59.1802 69.491 1.10245 TIMING: 48954500 CPU: 69686.4, 0.00898018/step Wall: 69686.4, 0.00898018/step, 2.60799 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48954500 1892.3990 10421.5710 6880.7345 84.8150 -67711.5972 -552.7654 0.0000 0.0000 21897.3540 -27087.4891 309.4426 -48984.8431 -26919.2428 309.9369 26.3470 76.1971 310613.7336 8.0582 7.4570 WRITING COORDINATES TO DCD FILE AT STEP 48955000 WRITING COORDINATES TO RESTART FILE AT STEP 48955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48955000 -142.512 -158.579 -385.543 -158.579 425.257 -177.778 -385.543 -177.778 258.674 GPRESSURE: 48955000 -76.0205 -140.192 -329.788 -27.6135 475.909 -229.87 -259.196 7.22451 189.91 PRESSAVG: 48955000 -29.6048 26.6595 -8.05809 26.6595 34.7428 -3.05911 -8.05809 -3.05911 -29.9486 GPRESSAVG: 48955000 -29.8762 27.4186 -7.61844 24.3036 34.0292 -2.35579 -8.69559 -3.70057 -29.2387 TIMING: 48955000 CPU: 69690.8, 0.00887912/step Wall: 69690.8, 0.00887912/step, 2.57741 hours remaining, 3769.523438 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: 48955000 1853.3319 10381.2199 6833.7152 83.8868 -67857.3870 -504.7956 0.0000 0.0000 22116.1677 -27093.8612 312.5347 -49210.0289 -26918.5542 310.7908 180.4730 196.5993 311316.8865 -8.2702 -8.3619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48955000 PRESSURE: 48955500 530.513 61.2389 -12.5926 61.2389 296.291 -159.038 -12.5926 -159.038 -66.2024 GPRESSURE: 48955500 553.333 -74.846 -76.4088 189.688 274.482 -39.7989 -99.3793 45.3459 -17.5471 PRESSAVG: 48955500 -17.6148 29.1569 27.0632 29.1569 -12.0052 -12.7183 27.0632 -12.7183 -7.60777 GPRESSAVG: 48955500 -15.969 28.1772 27.0862 29.3833 -11.6212 -11.4489 25.8997 -12.9979 -7.6286 TIMING: 48955500 CPU: 69695.3, 0.00884332/step Wall: 69695.3, 0.00884332/step, 2.56579 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48955500 1834.7156 10500.6138 6878.9991 83.3772 -67969.3441 -567.8307 0.0000 0.0000 21878.4983 -27360.9708 309.1761 -49239.4691 -27194.6963 309.1027 253.5338 270.0890 311069.0903 -12.4093 -11.7396 LDB: ============= START OF LOAD BALANCING ============== 69699 LDB: ============== END OF LOAD BALANCING =============== 69699 LDB: =============== DONE WITH MIGRATION ================ 69699 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69699.3 LDB: Largest compute 280 load 0.039834 is 13.3% of average load 0.299814 LDB: Average compute 0.011376 is 3.8% of average load 0.299814 LDB: TIME 69699.3 LOAD: AVG 0.299814 MAX 0.316384 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69699.3 LOAD: AVG 0.299814 MAX 0.316384 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69699.3 LOAD: AVG 0.299814 MAX 0.316384 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69699.3 LDB: =============== DONE WITH MIGRATION ================ 69699.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48956000 155.066 -2.69376 32.8132 -2.69376 -231.067 400.706 32.8132 400.706 233.123 GPRESSURE: 48956000 351.384 19.759 135.184 77.0734 -390.664 371.62 -51.6621 19.9426 258.956 PRESSAVG: 48956000 -68.6693 -9.55989 7.09161 -9.55989 47.6094 -1.96128 7.09161 -1.96128 2.93672 GPRESSAVG: 48956000 -68.7395 -7.52709 8.78352 -9.23054 47.667 -3.68549 6.54239 -4.39583 3.49162 TIMING: 48956000 CPU: 69699.7, 0.00891441/step Wall: 69699.7, 0.00891441/step, 2.58518 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48956000 1869.4133 10265.6255 6876.8625 78.8640 -67706.5949 -685.8594 0.0000 0.0000 21933.9808 -27367.7082 309.9602 -49301.6891 -27195.5869 309.2212 52.3739 73.2254 309786.5320 -6.0411 -5.8603 PRESSURE: 48956500 511.797 -208.034 270.058 -208.034 674.42 -47.7276 270.058 -47.7276 563.177 GPRESSURE: 48956500 457.471 -188.244 244.472 -114.27 640.427 -150.588 87.585 -47.408 695.114 PRESSAVG: 48956500 -65.4879 32.7021 2.67048 32.7021 22.0968 -45.6308 2.67048 -45.6308 7.32762 GPRESSAVG: 48956500 -64.9773 31.2948 3.34153 32.3211 23.1499 -43.8607 2.10216 -43.1915 7.32198 TIMING: 48956500 CPU: 69704.2, 0.00887168/step Wall: 69704.2, 0.00887168/step, 2.57155 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48956500 1805.0183 10416.6866 6870.4384 85.3994 -67926.6209 -554.6091 0.0000 0.0000 21888.7708 -27414.9164 309.3213 -49303.6872 -27242.7090 309.9369 583.1311 597.6706 310812.1975 -12.0212 -11.5018 PRESSURE: 48957000 -402.055 -103.28 136.792 -103.28 -203.795 232.17 136.792 232.17 -531.752 GPRESSURE: 48957000 -471.417 -160.271 -24.5419 -205.004 -210.09 249.488 202.676 132.992 -431.032 PRESSAVG: 48957000 -5.81706 81.9167 -25.1393 81.9167 4.46749 17.5458 -25.1393 17.5458 -7.33923 GPRESSAVG: 48957000 -6.01023 80.4567 -26.0134 79.1883 5.99669 16.8496 -25.1937 18.7436 -6.24891 TIMING: 48957000 CPU: 69708.6, 0.00888273/step Wall: 69708.6, 0.00888273/step, 2.57353 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48957000 1843.1785 10378.1439 6822.5793 81.1958 -67601.4570 -815.0485 0.0000 0.0000 22003.8016 -27287.6065 310.9468 -49291.4080 -27118.2874 309.7450 -379.2009 -370.8465 310431.2639 -2.8963 -2.0875 LDB: ============= START OF LOAD BALANCING ============== 69713.2 LDB: ============== END OF LOAD BALANCING =============== 69713.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69713.2 LDB: ============= START OF LOAD BALANCING ============== 69713.6 LDB: Largest compute 77 load 0.039992 is 13.3% of average load 0.301546 LDB: Average compute 0.011363 is 3.8% of average load 0.301546 LDB: TIME 69713.6 LOAD: AVG 0.301546 MAX 0.321421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69713.6 LOAD: AVG 0.301546 MAX 0.321421 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69713.6 LOAD: AVG 0.301546 MAX 0.319457 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69713.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69713.6 PRESSURE: 48957500 -82.5609 275.181 -212.773 275.181 -83.7443 -298.309 -212.773 -298.309 -4.88583 GPRESSURE: 48957500 -94.7426 69.7981 -397.46 321.343 -204.07 -245.532 -156.477 -390.936 83.3218 PRESSAVG: 48957500 -0.374452 21.0874 -7.03047 21.0874 49.5078 30.3756 -7.03047 30.3756 2.78897 GPRESSAVG: 48957500 1.99965 21.7529 -6.36753 25.1427 49.4878 29.7372 -6.02462 29.1159 2.91637 TIMING: 48957500 CPU: 69713.1, 0.0089145/step Wall: 69713.1, 0.0089145/step, 2.58149 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48957500 1902.3004 10356.4004 6848.5423 82.9344 -67599.3484 -611.0880 0.0000 0.0000 21931.6530 -27088.6060 309.9273 -49020.2590 -26915.6361 310.5928 -57.0637 -71.8304 310960.7176 17.3074 18.1346 PRESSURE: 48958000 466.663 65.7518 -472.381 65.7518 294.843 15.0762 -472.381 15.0762 199.892 GPRESSURE: 48958000 393.395 -27.1988 -441.334 132.588 345.512 102.917 -212.609 186.062 287.077 PRESSAVG: 48958000 -3.85327 27.8577 -41.8455 27.8577 -15.197 5.83907 -41.8455 5.83907 -6.09892 GPRESSAVG: 48958000 -1.09373 28.0277 -38.8123 27.2646 -16.8532 6.17212 -43.3607 7.38009 -4.07805 TIMING: 48958000 CPU: 69717.5, 0.00894655/step Wall: 69717.5, 0.00894655/step, 2.58953 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48958000 1872.4559 10408.3000 6919.5471 86.4075 -67949.6811 -362.2706 0.0000 0.0000 21708.1810 -27317.0601 306.7693 -49025.2411 -27145.4610 310.5691 320.4663 341.9944 310002.9507 -8.3830 -7.3417 PRESSURE: 48958500 -142.266 290.262 380.622 290.262 -49.6465 -163.061 380.622 -163.061 123.359 GPRESSURE: 48958500 -39.2559 222.634 486.732 211.634 110.035 -221.188 258.324 -225.189 54.5696 PRESSAVG: 48958500 -5.99002 -2.10216 37.689 -2.10216 17.2589 -33.7708 37.689 -33.7708 -14.2349 GPRESSAVG: 48958500 -7.26445 -5.5062 38.3831 -1.75032 16.708 -33.8327 39.9933 -32.3002 -16.2497 TIMING: 48958500 CPU: 69722, 0.00888721/step Wall: 69722, 0.00888721/step, 2.57112 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48958500 1916.2295 10256.6550 6887.3866 72.8030 -67761.8422 -633.8400 0.0000 0.0000 21813.8447 -27448.7633 308.2625 -49262.6081 -27278.0073 309.5425 -22.8512 41.7829 310548.8986 -0.9887 -2.2687 LDB: ============= START OF LOAD BALANCING ============== 69727.5 LDB: ============== END OF LOAD BALANCING =============== 69727.5 LDB: =============== DONE WITH MIGRATION ================ 69727.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69727.8 LDB: Largest compute 2466 load 0.040845 is 13.6% of average load 0.300278 LDB: Average compute 0.011346 is 3.8% of average load 0.300278 LDB: TIME 69727.8 LOAD: AVG 0.300278 MAX 0.32216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69727.8 LOAD: AVG 0.300278 MAX 0.32216 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69727.8 LOAD: AVG 0.300278 MAX 0.318226 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69727.8 LDB: =============== DONE WITH MIGRATION ================ 69727.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48959000 -166.067 25.8327 160.172 25.8327 193.774 -255.722 160.172 -255.722 -141.675 GPRESSURE: 48959000 -94.5146 26.635 35.3858 125.081 127.392 -195.461 309.105 -411.514 -143.851 PRESSAVG: 48959000 -43.1788 24.9818 11.723 24.9818 75.4728 22.9049 11.723 22.9049 3.7002 GPRESSAVG: 48959000 -42.1624 28.0851 10.5291 25.1636 74.1212 21.8807 10.1346 22.352 3.93354 TIMING: 48959000 CPU: 69726.4, 0.00892886/step Wall: 69726.4, 0.00892887/step, 2.58193 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48959000 1854.3382 10300.3516 6890.4608 75.8942 -67746.4968 -657.2505 0.0000 0.0000 21928.1046 -27354.5979 309.8771 -49282.7025 -27180.2701 309.3349 -37.9892 -36.9913 310925.4850 11.9980 11.9641 PRESSURE: 48959500 121.969 -223.426 -117.527 -223.426 78.4899 294.217 -117.527 294.217 -29.7217 GPRESSURE: 48959500 111.616 -244.149 -222.653 -325.454 -44.422 148.742 -164.69 166.634 106.571 PRESSAVG: 48959500 -12.6238 73.6217 20.7601 73.6217 -1.75187 38.95 20.7601 38.95 -15.7346 GPRESSAVG: 48959500 -12.9565 73.303 20.0929 74.3846 -0.210244 37.4669 19.755 38.3107 -14.1522 TIMING: 48959500 CPU: 69730.9, 0.00892331/step Wall: 69730.9, 0.00892331/step, 2.57908 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48959500 1929.9500 10371.1381 6939.6104 83.6154 -67712.2123 -597.4259 0.0000 0.0000 21872.6226 -27112.7017 309.0931 -48985.3243 -26949.8509 310.5262 56.9125 57.9217 310635.8743 -10.0367 -9.1063 WRITING COORDINATES TO DCD FILE AT STEP 48960000 WRITING COORDINATES TO RESTART FILE AT STEP 48960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48960000 191.254 35.2526 -376.792 35.2526 581.2 -165.913 -376.792 -165.913 157.424 GPRESSURE: 48960000 237.944 10.337 -417.658 84.8325 389.138 -203.429 -376.425 -230.139 324.348 PRESSAVG: 48960000 -25.673 20.721 -80.3761 20.721 25.8299 36.257 -80.3761 36.257 1.51122 GPRESSAVG: 48960000 -27.2373 20.5074 -79.1142 21.0653 27.8031 35.569 -81.1875 35.67 1.63638 TIMING: 48960000 CPU: 69735.4, 0.00892116/step Wall: 69735.4, 0.00892116/step, 2.57722 hours remaining, 3769.523438 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: 48960000 1871.7792 10325.8613 6894.3974 82.8439 -67869.0222 -604.9973 0.0000 0.0000 22130.4084 -27168.7293 312.7360 -49299.1377 -26998.6134 311.1842 309.9595 317.1434 311167.3488 0.5560 0.7341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48960000 PRESSURE: 48960500 -183.643 -125.057 358.199 -125.057 123.282 -327.763 358.199 -327.763 36.2419 GPRESSURE: 48960500 -91.6197 -128.085 564.548 74.8092 120.141 -433.032 92.8317 -538.248 4.26435 PRESSAVG: 48960500 -10.9433 -10.9855 -68.7298 -10.9855 5.95245 31.0659 -68.7298 31.0659 22.5037 GPRESSAVG: 48960500 -9.16536 -10.5445 -68.4142 -14.2306 7.03288 29.8179 -69.3535 33.2296 20.9422 TIMING: 48960500 CPU: 69739.8, 0.00883741/step Wall: 69739.8, 0.00883741/step, 2.5518 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48960500 1872.9590 10356.8075 6867.2629 82.2806 -67763.4330 -502.7370 0.0000 0.0000 21812.0782 -27274.7817 308.2375 -49086.8599 -27113.2420 310.1967 -8.0398 10.9286 311248.5095 5.8376 6.2699 LDB: ============= START OF LOAD BALANCING ============== 69741.7 LDB: ============== END OF LOAD BALANCING =============== 69741.7 LDB: =============== DONE WITH MIGRATION ================ 69741.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69742.1 LDB: Largest compute 2464 load 0.038979 is 13.0% of average load 0.299330 LDB: Average compute 0.011339 is 3.8% of average load 0.299330 LDB: TIME 69742.1 LOAD: AVG 0.29933 MAX 0.324949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69742.1 LOAD: AVG 0.29933 MAX 0.324949 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69742.1 LOAD: AVG 0.29933 MAX 0.316092 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69742.1 LDB: =============== DONE WITH MIGRATION ================ 69742.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48961000 -576.059 -293.558 8.71302 -293.558 -430.286 79.5513 8.71302 79.5513 -93.4957 GPRESSURE: 48961000 -467.346 -223.422 -192.597 -82.3216 -342.7 127.595 65.398 -215.857 -203.558 PRESSAVG: 48961000 10.1375 34.3087 4.00909 34.3087 17.8449 56.1327 4.00909 56.1327 11.2496 GPRESSAVG: 48961000 11.6573 29.6812 1.2099 34.6315 18.1683 57.0048 4.44591 54.3105 10.7424 TIMING: 48961000 CPU: 69744.2, 0.00888734/step Wall: 69744.2, 0.00888734/step, 2.56499 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48961000 1880.8601 10369.3901 6881.4463 82.4016 -67427.7842 -850.1203 0.0000 0.0000 21970.2480 -27093.5584 310.4727 -49063.8064 -26925.7486 310.5765 -366.6137 -337.8679 311962.5301 13.0773 13.5227 PRESSURE: 48961500 545.466 -169.263 -284.49 -169.263 -50.2446 -90.6682 -284.49 -90.6682 -227.216 GPRESSURE: 48961500 568.338 -315.126 -247.177 -110.639 6.58154 -133.102 -286.54 -196.593 -224.747 PRESSAVG: 48961500 -52.9318 5.97077 -9.91289 5.97077 28.6974 45.0307 -9.91289 45.0307 8.59976 GPRESSAVG: 48961500 -52.4969 6.09401 -7.3158 7.07608 29.915 46.1536 -10.5062 45.9802 7.34312 TIMING: 48961500 CPU: 69748.7, 0.00888844/step Wall: 69748.7, 0.00888844/step, 2.56407 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48961500 1878.2399 10344.6813 6873.0478 88.8921 -68069.1448 -373.7349 0.0000 0.0000 21887.9519 -27370.0666 309.3097 -49258.0184 -27188.1208 310.3908 89.3352 116.7244 310572.3500 -5.2116 -5.0796 PRESSURE: 48962000 814.794 -374.925 -589.809 -374.925 523.861 589.156 -589.809 589.156 236.716 GPRESSURE: 48962000 797.777 -362.655 -587.888 -321.753 452.152 558.052 -345.084 506.958 353.493 PRESSAVG: 48962000 -20.3344 -16.4526 -32.1856 -16.4526 9.21333 12.7793 -32.1856 12.7793 19.1608 GPRESSAVG: 48962000 -20.8572 -17.0705 -32.883 -16.4087 8.73466 11.2872 -31.6624 12.4724 18.562 TIMING: 48962000 CPU: 69753.1, 0.00893767/step Wall: 69753.1, 0.00893767/step, 2.57703 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48962000 1895.9833 10330.0400 6883.0958 75.5569 -68220.1448 -380.7287 0.0000 0.0000 22161.9751 -27254.2224 313.1821 -49416.1975 -27081.8346 309.9605 525.1236 534.4741 309341.4546 2.6799 2.1465 LDB: ============= START OF LOAD BALANCING ============== 69756 LDB: ============== END OF LOAD BALANCING =============== 69756 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69756 LDB: ============= START OF LOAD BALANCING ============== 69756.3 LDB: Largest compute 2535 load 0.040859 is 13.6% of average load 0.300604 LDB: Average compute 0.011406 is 3.8% of average load 0.300604 LDB: TIME 69756.3 LOAD: AVG 0.300604 MAX 0.328016 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69756.3 LOAD: AVG 0.300604 MAX 0.328016 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69756.3 LOAD: AVG 0.300604 MAX 0.318395 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69756.3 LDB: =============== DONE WITH MIGRATION ================ 69756.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48962500 179.964 -367.737 -59.984 -367.737 -41.441 -351.081 -59.984 -351.081 -246.829 GPRESSURE: 48962500 277.231 -376.415 69.6671 -213.181 -207.521 -319.75 -117.571 -254.869 -118.196 PRESSAVG: 48962500 -17.9647 55.9843 -71.2334 55.9843 43.8674 -49.1682 -71.2334 -49.1682 -15.6387 GPRESSAVG: 48962500 -20.0222 52.8482 -69.7352 57.1843 44.4849 -48.4144 -72.4356 -51.1486 -15.689 TIMING: 48962500 CPU: 69757.6, 0.00897619/step Wall: 69757.6, 0.00897619/step, 2.58689 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48962500 1882.5841 10414.9570 6839.1066 75.3147 -67883.5046 -497.6689 0.0000 0.0000 21934.4391 -27234.7719 309.9666 -49169.2111 -27058.3399 310.8647 -36.1021 -16.1619 311378.5219 3.4213 2.9246 PRESSURE: 48963000 -490.97 574.117 -193.588 574.117 -130.233 -98.0762 -193.588 -98.0762 -127.05 GPRESSURE: 48963000 -424.79 465.725 -61.9412 353.802 -276.76 16.276 22.636 103.52 70.6155 PRESSAVG: 48963000 34.0791 52.9084 -49.4456 52.9084 71.8535 -36.9992 -49.4456 -36.9992 13.6688 GPRESSAVG: 48963000 35.4808 53.1109 -51.3072 52.6642 70.7671 -39.5817 -50.7936 -36.7829 14.7574 TIMING: 48963000 CPU: 69762, 0.00886439/step Wall: 69762, 0.00886439/step, 2.55344 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48963000 1860.4128 10437.8439 6921.1211 68.9690 -67812.3380 -558.5473 0.0000 0.0000 21857.5765 -27224.9620 308.8805 -49082.5385 -27045.2371 310.6807 -249.4175 -210.3112 311683.7607 39.8671 40.3351 PRESSURE: 48963500 1013.51 44.061 -172.073 44.061 180.595 -231.841 -172.073 -231.841 -11.6941 GPRESSURE: 48963500 845.934 -56.4065 -42.4936 213.799 255.942 -238.471 -79.6086 -62.6357 124.289 PRESSAVG: 48963500 -38.4986 32.9227 1.49527 32.9227 -20.9249 -23.9717 1.49527 -23.9717 5.61447 GPRESSAVG: 48963500 -39.6021 31.991 2.66415 32.5466 -20.2172 -22.8108 -0.160855 -21.6064 7.88853 TIMING: 48963500 CPU: 69766.5, 0.00885153/step Wall: 69766.5, 0.00885153/step, 2.5485 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48963500 1828.7396 10313.2705 6876.4143 84.1373 -67642.8885 -732.6842 0.0000 0.0000 21859.4887 -27413.5224 308.9075 -49273.0111 -27246.0053 309.3072 394.1372 408.7219 310993.8050 -17.9364 -17.3103 LDB: ============= START OF LOAD BALANCING ============== 69770.2 LDB: ============== END OF LOAD BALANCING =============== 69770.2 LDB: =============== DONE WITH MIGRATION ================ 69770.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69770.5 LDB: Largest compute 2451 load 0.039513 is 13.2% of average load 0.299763 LDB: Average compute 0.011403 is 3.8% of average load 0.299763 LDB: TIME 69770.6 LOAD: AVG 0.299763 MAX 0.325133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69770.6 LOAD: AVG 0.299763 MAX 0.325133 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69770.6 LOAD: AVG 0.299763 MAX 0.31708 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69770.6 LDB: =============== DONE WITH MIGRATION ================ 69770.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 48964000 -78.1798 185.721 14.7712 185.721 -157.193 -41.5301 14.7712 -41.5301 148.991 GPRESSURE: 48964000 -114.901 -91.3605 -19.6756 247.203 -146.231 -55.6581 -98.3608 -70.8616 178.167 PRESSAVG: 48964000 -22.5408 24.866 -91.0253 24.866 9.70077 -52.5648 -91.0253 -52.5648 2.53174 GPRESSAVG: 48964000 -23.6396 27.8563 -90.847 24.5355 9.5776 -52.3716 -91.8282 -56.2326 2.94599 TIMING: 48964000 CPU: 69770.9, 0.00889718/step Wall: 69770.9, 0.00889718/step, 2.56041 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48964000 1890.4922 10384.1822 6853.7137 85.7669 -67159.2682 -1074.7867 0.0000 0.0000 21656.7920 -27363.1079 306.0431 -49019.8999 -27187.8244 309.7775 -28.7938 -27.6553 310769.2683 -3.4361 -3.7053 PRESSURE: 48964500 29.3747 -200.998 33.7079 -200.998 13.4894 -291.875 33.7079 -291.875 17.6106 GPRESSURE: 48964500 6.18453 -97.4999 106.601 -261.59 -80.3998 -154.622 179.26 -176.757 203.874 PRESSAVG: 48964500 7.0266 -35.7591 -27.9008 -35.7591 15.5219 -42.6747 -27.9008 -42.6747 12.8217 GPRESSAVG: 48964500 7.23731 -37.3922 -26.4746 -35.0448 14.9395 -41.7618 -26.034 -40.9141 12.5124 TIMING: 48964500 CPU: 69775.4, 0.00894422/step Wall: 69775.4, 0.00894422/step, 2.5727 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48964500 1871.5945 10257.8400 6917.3570 90.0341 -67729.4804 -726.8853 0.0000 0.0000 21784.7385 -27534.8016 307.8511 -49319.5401 -27357.1053 309.9770 20.1582 43.2197 309390.6505 11.7901 11.5631 WRITING COORDINATES TO DCD FILE AT STEP 48965000 WRITING COORDINATES TO RESTART FILE AT STEP 48965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48965000 -574.846 176.632 -104.978 176.632 -259.47 -18.6843 -104.978 -18.6843 -175.22 GPRESSURE: 48965000 -467.267 -18.8371 -297.381 23.8902 -467.223 -1.05391 -237.166 134.362 -57.4251 PRESSAVG: 48965000 -13.5198 28.4579 -28.1154 28.4579 29.3362 -73.5851 -28.1154 -73.5851 -34.581 GPRESSAVG: 48965000 -12.8358 28.636 -30.1479 31.2646 31.0479 -75.6078 -27.3008 -73.2427 -35.0393 TIMING: 48965000 CPU: 69779.9, 0.00892339/step Wall: 69779.9, 0.00892339/step, 2.56547 hours remaining, 3769.523438 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: 48965000 1827.8001 10255.6329 6863.8048 96.2362 -67700.6352 -806.4505 0.0000 0.0000 21868.5302 -27595.0814 309.0352 -49463.6117 -27427.1544 309.3985 -336.5120 -330.6383 309633.0026 -6.2548 -5.6091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48965000 LDB: ============= START OF LOAD BALANCING ============== 69784.5 LDB: ============== END OF LOAD BALANCING =============== 69784.5 LDB: =============== DONE WITH MIGRATION ================ 69784.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69784.8 LDB: Largest compute 2535 load 0.041112 is 13.7% of average load 0.299715 LDB: Average compute 0.011386 is 3.8% of average load 0.299715 LDB: TIME 69784.8 LOAD: AVG 0.299715 MAX 0.322965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69784.8 LOAD: AVG 0.299715 MAX 0.322965 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69784.8 LOAD: AVG 0.299715 MAX 0.317183 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69784.8 LDB: =============== DONE WITH MIGRATION ================ 69784.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48965500 -167.849 360.639 129.057 360.639 -44.5824 253.656 129.057 253.656 356.55 GPRESSURE: 48965500 -55.9898 177.343 176.294 384.145 -40.3065 242.346 40.9868 107.632 288.712 PRESSAVG: 48965500 50.3736 0.319425 -86.4397 0.319425 -77.9727 -71.6774 -86.4397 -71.6774 13.4677 GPRESSAVG: 48965500 49.762 1.52668 -84.8298 -0.91121 -78.7252 -70.6791 -86.117 -71.2443 16.0229 TIMING: 48965500 CPU: 69784.3, 0.00886448/step Wall: 69784.3, 0.00886448/step, 2.54731 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48965500 1860.1538 10338.9082 6862.8342 79.9402 -67823.8150 -655.4270 0.0000 0.0000 21875.3789 -27462.0268 309.1320 -49337.4057 -27292.7214 309.0698 48.0394 64.1385 310565.3835 -4.7105 -4.3134 PRESSURE: 48966000 108.749 96.0502 404.013 96.0502 226.969 51.9097 404.013 51.9097 -451.607 GPRESSURE: 48966000 184.773 113.723 351.014 -35.1162 133.404 105.253 78.6511 149.126 -326.881 PRESSAVG: 48966000 -26.0437 17.7688 -54.2922 17.7688 -1.09722 -37.4765 -54.2922 -37.4765 13.3851 GPRESSAVG: 48966000 -24.0386 17.8868 -54.6912 18.1275 -1.70661 -36.225 -55.4915 -37.8934 13.0485 TIMING: 48966000 CPU: 69788.7, 0.00889855/step Wall: 69788.7, 0.00889855/step, 2.55586 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48966000 1889.4169 10135.7958 6924.5438 74.9543 -67844.7532 -673.6500 0.0000 0.0000 21949.8042 -27543.8883 310.1838 -49493.6925 -27367.9868 309.7585 -38.6297 -2.9015 309563.0026 -4.5853 -4.2323 PRESSURE: 48966500 24.9449 -4.85653 -86.2847 -4.85653 253.836 -29.3986 -86.2847 -29.3986 -91.2671 GPRESSURE: 48966500 -1.54478 24.8555 -101.563 163.772 269.473 -107.866 -158.9 -218.596 8.36929 PRESSAVG: 48966500 30.9379 34.0967 -56.8835 34.0967 -30.7574 -1.87973 -56.8835 -1.87973 38.7951 GPRESSAVG: 48966500 30.0341 33.7832 -57.2396 36.122 -30.668 -1.44484 -58.5786 -1.8154 38.0843 TIMING: 48966500 CPU: 69793.2, 0.00886705/step Wall: 69793.2, 0.00886705/step, 2.54558 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48966500 1859.4546 10395.0357 6836.4036 81.0767 -67801.0218 -705.1353 0.0000 0.0000 22007.4636 -27326.7229 310.9986 -49334.1864 -27154.6657 310.1897 62.5047 92.0990 310901.2057 12.9919 12.4835 LDB: ============= START OF LOAD BALANCING ============== 69798.7 LDB: ============== END OF LOAD BALANCING =============== 69798.7 LDB: =============== DONE WITH MIGRATION ================ 69798.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69799 LDB: Largest compute 109 load 0.037863 is 12.6% of average load 0.299686 LDB: Average compute 0.011396 is 3.8% of average load 0.299686 LDB: TIME 69799 LOAD: AVG 0.299686 MAX 0.318793 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69799 LOAD: AVG 0.299686 MAX 0.318793 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69799 LOAD: AVG 0.299686 MAX 0.316724 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69799.1 LDB: =============== DONE WITH MIGRATION ================ 69799.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48967000 511.316 131.269 259.087 131.269 132.818 -204.673 259.087 -204.673 270.668 GPRESSURE: 48967000 490.267 38.8904 342.005 79.604 189.535 -107.92 30.7855 -178.246 273.086 PRESSAVG: 48967000 20.0309 -1.32216 -39.1636 -1.32216 -11.2015 -32.7987 -39.1636 -32.7987 27.0268 GPRESSAVG: 48967000 20.7128 -2.11766 -38.8147 -1.0827 -12.7254 -32.9356 -37.2384 -32.6289 26.0149 TIMING: 48967000 CPU: 69797.6, 0.00894468/step Wall: 69797.6, 0.00894468/step, 2.56663 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48967000 1884.3988 10358.7007 6865.5409 76.7672 -67706.0475 -754.8567 0.0000 0.0000 22032.4083 -27243.0882 311.3511 -49275.4965 -27069.2908 309.7527 304.9342 317.6295 310876.4548 11.9521 11.3341 PRESSURE: 48967500 154.193 361.771 205.722 361.771 -561.215 -248.515 205.722 -248.515 -447.099 GPRESSURE: 48967500 66.2168 293.587 229.199 175.566 -529.079 -410.311 358.822 -320.451 -339.552 PRESSAVG: 48967500 6.29493 12.0323 0.513981 12.0323 38.0362 13.5464 0.513981 13.5464 6.30702 GPRESSAVG: 48967500 6.43743 11.8874 0.387991 13.3881 38.08 12.1156 1.99257 15.6987 7.48815 TIMING: 48967500 CPU: 69802.1, 0.00883015/step Wall: 69802.1, 0.00883015/step, 2.53254 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48967500 1878.4807 10280.4460 6845.8977 77.0274 -67795.1767 -660.5222 0.0000 0.0000 21869.2985 -27504.5487 309.0461 -49373.8471 -27330.7532 309.9569 -284.7070 -267.4712 310808.2923 16.8794 17.3352 PRESSURE: 48968000 144.211 128.653 -4.35514 128.653 27.9028 -96.3472 -4.35514 -96.3472 -443.673 GPRESSURE: 48968000 292.148 244.228 -62.1114 248.995 -49.2506 -31.3125 -94.3713 -156.477 -466.149 PRESSAVG: 48968000 47.8658 52.9445 23.9251 52.9445 -60.5665 3.1483 23.9251 3.1483 14.6509 GPRESSAVG: 48968000 49.4418 52.1579 21.4113 53.1106 -60.7276 2.95307 25.1238 4.89482 14.9663 TIMING: 48968000 CPU: 69806.5, 0.00880031/step Wall: 69806.5, 0.00880031/step, 2.52275 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48968000 1892.8685 10444.6186 6907.4935 82.6932 -67700.9208 -791.7970 0.0000 0.0000 21821.8413 -27343.2027 308.3755 -49165.0440 -27168.2137 309.2660 -90.5196 -74.4171 310432.5453 0.6501 1.2268 PRESSURE: 48968500 159.318 124.976 -180.262 124.976 186.489 -85.9034 -180.262 -85.9034 -112.813 GPRESSURE: 48968500 121.693 98.9936 -247.998 225.222 180.128 -48.251 -275.947 -268.209 -48.6174 PRESSAVG: 48968500 -2.53694 55.813 -30.824 55.813 51.0288 -39.3039 -30.824 -39.3039 9.52247 GPRESSAVG: 48968500 -3.04271 57.6052 -31.827 56.8741 52.4914 -39.4107 -30.2333 -39.9493 10.8468 TIMING: 48968500 CPU: 69810.9, 0.00881058/step Wall: 69810.9, 0.00881058/step, 2.52448 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48968500 1778.9193 10372.9325 6890.4126 69.7530 -67738.0538 -831.1766 0.0000 0.0000 22031.5053 -27425.7077 311.3383 -49457.2130 -27250.6979 308.9683 77.6647 84.4013 309849.3075 19.3381 20.0985 LDB: ============= START OF LOAD BALANCING ============== 69812.8 LDB: ============== END OF LOAD BALANCING =============== 69812.8 LDB: =============== DONE WITH MIGRATION ================ 69812.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69813.2 LDB: Largest compute 2464 load 0.038852 is 12.9% of average load 0.300567 LDB: Average compute 0.011399 is 3.8% of average load 0.300567 LDB: TIME 69813.2 LOAD: AVG 0.300567 MAX 0.329526 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69813.2 LOAD: AVG 0.300567 MAX 0.329526 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69813.2 LOAD: AVG 0.300567 MAX 0.318181 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69813.2 LDB: =============== DONE WITH MIGRATION ================ 69813.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48969000 -117.373 324.373 -82.6339 324.373 -458.542 46.5163 -82.6339 46.5163 326.271 GPRESSURE: 48969000 84.164 39.5194 -79.5152 295.892 -357.778 140.664 -225.742 -186.313 158.761 PRESSAVG: 48969000 -17.154 -42.8672 13.648 -42.8672 54.1767 -56.9202 13.648 -56.9202 14.9039 GPRESSAVG: 48969000 -17.8107 -43.1317 14.9402 -41.3552 53.2831 -55.9417 14.8543 -59.7894 14.9462 TIMING: 48969000 CPU: 69815.3, 0.00886859/step Wall: 69815.3, 0.00886859/step, 2.53987 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48969000 1879.5085 10367.0804 6861.2263 76.3961 -67764.2445 -626.3278 0.0000 0.0000 21923.1499 -27283.2111 309.8071 -49206.3610 -27107.3996 310.0112 -83.2149 -38.2844 311081.5588 17.3089 16.8062 PRESSURE: 48969500 -73.3916 56.8432 116.644 56.8432 -372.013 -133.251 116.644 -133.251 40.8039 GPRESSURE: 48969500 -89.3982 31.1679 168.434 -14.6464 -318.115 -218.122 250.491 -141.212 58.2556 PRESSAVG: 48969500 -0.778915 4.65614 15.705 4.65614 13.534 -83.3914 15.705 -83.3914 20.9272 GPRESSAVG: 48969500 -0.640747 4.11133 15.8035 4.09041 15.2251 -82.2617 16.8135 -82.7669 19.9818 TIMING: 48969500 CPU: 69819.7, 0.00880605/step Wall: 69819.7, 0.00880605/step, 2.52073 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48969500 1875.0636 10336.5051 6856.6706 78.7662 -67846.3739 -639.3540 0.0000 0.0000 21916.3502 -27422.3723 309.7110 -49338.7225 -27243.4085 310.3141 -134.8668 -116.4191 309424.1180 11.2274 11.5220 WRITING COORDINATES TO DCD FILE AT STEP 48970000 WRITING COORDINATES TO RESTART FILE AT STEP 48970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48970000 204.908 281.092 82.8339 281.092 -177.061 -106.093 82.8339 -106.093 -303.875 GPRESSURE: 48970000 162.649 178.967 -6.983 373.414 -140.091 78.2655 65.2304 -113.855 -234 PRESSAVG: 48970000 -42.7029 62.8847 18.6284 62.8847 31.7759 -39.6031 18.6284 -39.6031 7.75283 GPRESSAVG: 48970000 -43.7727 61.2725 17.4811 62.6175 31.2363 -41.901 18.7676 -39.0289 7.4956 TIMING: 48970000 CPU: 69824.1, 0.0088125/step Wall: 69824.1, 0.0088125/step, 2.52136 hours remaining, 3769.523438 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: 48970000 1888.2640 10284.5363 6859.4263 87.0650 -67783.2751 -684.3170 0.0000 0.0000 21855.6172 -27492.6832 308.8528 -49348.3004 -27329.1852 309.3276 -92.0095 -70.4809 310317.9931 -1.0580 -1.6803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48970000 LDB: ============= START OF LOAD BALANCING ============== 69826.9 LDB: ============== END OF LOAD BALANCING =============== 69826.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69826.9 LDB: ============= START OF LOAD BALANCING ============== 69827.3 LDB: Largest compute 2451 load 0.038216 is 12.7% of average load 0.300212 LDB: Average compute 0.011357 is 3.8% of average load 0.300212 LDB: TIME 69827.3 LOAD: AVG 0.300212 MAX 0.32098 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69827.3 LOAD: AVG 0.300212 MAX 0.32098 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69827.3 LOAD: AVG 0.300212 MAX 0.31765 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69827.3 LDB: =============== DONE WITH MIGRATION ================ 69827.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48970500 -122.592 160.581 -132.495 160.581 -231.007 17.3645 -132.495 17.3645 -748.948 GPRESSURE: 48970500 -133.93 143.075 -338.06 245.593 -210.984 -16.3079 -297.98 67.5618 -741.414 PRESSAVG: 48970500 -73.633 43.1198 -9.75343 43.1198 30.1862 -25.2504 -9.75343 -25.2504 0.223074 GPRESSAVG: 48970500 -72.6918 44.0379 -10.325 43.1935 29.6567 -25.1407 -8.90975 -24.7731 -1.80628 TIMING: 48970500 CPU: 69828.5, 0.00884771/step Wall: 69828.5, 0.00884771/step, 2.5302 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48970500 1868.2815 10193.5772 6912.6959 83.4124 -67961.1542 -608.2032 0.0000 0.0000 22061.6315 -27449.7589 311.7641 -49511.3904 -27277.5692 308.6475 -367.5156 -362.1095 309739.6191 -14.4079 -14.9471 PRESSURE: 48971000 192.728 27.4181 -56.0242 27.4181 202.144 136.775 -56.0242 136.775 109.998 GPRESSURE: 48971000 132.534 275.65 -34.6119 47.9147 275.183 173.829 195.045 191.492 185.734 PRESSAVG: 48971000 7.43192 43.3396 61.147 43.3396 -13.1754 -3.5271 61.147 -3.5271 4.85947 GPRESSAVG: 48971000 4.8593 41.8631 60.2613 45.1712 -11.4479 -2.76195 61.8983 -4.51697 5.89805 TIMING: 48971000 CPU: 69833, 0.00885682/step Wall: 69833, 0.00885682/step, 2.53157 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48971000 1821.0716 10193.6912 6889.3448 84.8693 -67479.1591 -674.1645 0.0000 0.0000 21867.5324 -27296.8143 309.0211 -49164.3467 -27120.6840 310.2554 168.2903 197.8167 310487.6935 -0.2947 -0.2302 PRESSURE: 48971500 72.0229 373.194 -609.965 373.194 -165.523 -12.1123 -609.965 -12.1123 -272.584 GPRESSURE: 48971500 230.24 197.826 -647.315 286.104 -205.49 30.7843 -403.605 0.442462 -289.709 PRESSAVG: 48971500 58.3211 -28.6955 1.66954 -28.6955 -9.19069 -2.16295 1.66954 -2.16295 21.6409 GPRESSAVG: 48971500 58.4643 -29.9323 3.00069 -30.1267 -9.69887 -3.64385 1.32176 -1.46224 20.8429 TIMING: 48971500 CPU: 69837.4, 0.00884056/step Wall: 69837.4, 0.00884056/step, 2.5257 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48971500 1920.8145 10372.1014 6855.8407 83.0918 -67766.4922 -709.6310 0.0000 0.0000 21986.9397 -27257.3353 310.7085 -49244.2749 -27089.5362 309.8075 -122.0281 -88.3195 309671.2595 23.5905 23.2028 LDB: ============= START OF LOAD BALANCING ============== 69841.1 LDB: ============== END OF LOAD BALANCING =============== 69841.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69841.1 LDB: ============= START OF LOAD BALANCING ============== 69841.5 LDB: Largest compute 280 load 0.039932 is 13.3% of average load 0.299862 LDB: Average compute 0.011388 is 3.8% of average load 0.299862 LDB: TIME 69841.5 LOAD: AVG 0.299862 MAX 0.323367 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69841.5 LOAD: AVG 0.299862 MAX 0.323367 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69841.5 LOAD: AVG 0.299862 MAX 0.317374 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69841.5 LDB: =============== DONE WITH MIGRATION ================ 69841.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48972000 -798.081 210.279 -343.259 210.279 -70.9989 -293.306 -343.259 -293.306 -484.655 GPRESSURE: 48972000 -832.542 54.0614 -246.603 29.6931 -31.3475 -257.751 -60.5645 -204.166 -476.088 PRESSAVG: 48972000 54.3545 58.3366 -39.1212 58.3366 -43.1436 5.9744 -39.1212 5.9744 5.66826 GPRESSAVG: 48972000 54.8465 60.8862 -39.104 57.8027 -44.947 6.89821 -38.7161 5.16568 7.3055 TIMING: 48972000 CPU: 69841.8, 0.00889493/step Wall: 69841.8, 0.00889492/step, 2.54 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48972000 1889.3414 10193.1681 6931.8110 81.8141 -67413.1562 -820.3500 0.0000 0.0000 21868.3858 -27268.9859 309.0332 -49137.3717 -27096.2710 310.2882 -451.2448 -446.6590 310391.0046 5.6264 5.7350 PRESSURE: 48972500 -237.388 -206.138 -127.875 -206.138 -350.937 266.23 -127.875 266.23 -551.293 GPRESSURE: 48972500 -148.135 90.6306 -150.202 -130.382 -224.069 104.384 -88.731 355.872 -645.996 PRESSAVG: 48972500 39.8592 39.0794 -2.9118 39.0794 -22.0816 -11.8687 -2.9118 -11.8687 -24.5895 GPRESSAVG: 48972500 37.6659 38.0948 -3.31174 37.7094 -22.2299 -11.2856 -3.58945 -12.7002 -23.2177 TIMING: 48972500 CPU: 69846.3, 0.00886285/step Wall: 69846.3, 0.00886286/step, 2.52961 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48972500 1887.9254 10342.0625 6855.8379 87.2255 -67775.6804 -642.3747 0.0000 0.0000 21994.7639 -27250.2399 310.8191 -49245.0038 -27082.7846 309.6172 -379.8726 -339.4002 310061.1311 -2.2706 -2.5939 PRESSURE: 48973000 -175.206 247.587 15.0719 247.587 48.9178 219.368 15.0719 219.368 56.9556 GPRESSURE: 48973000 -227.765 188.928 24.456 116.03 165.457 360.374 -79.474 208.523 26.5826 PRESSAVG: 48973000 -39.4884 79.3983 -26.6737 79.3983 72.273 -13.3204 -26.6737 -13.3204 -11.0799 GPRESSAVG: 48973000 -39.3936 80.9581 -26.6297 79.535 72.2791 -13.5305 -25.5167 -12.0859 -11.015 TIMING: 48973000 CPU: 69850.7, 0.00895256/step Wall: 69850.7, 0.00895257/step, 2.55397 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48973000 1853.0267 10457.9634 6912.4840 80.9617 -67720.3636 -710.9934 0.0000 0.0000 22129.1453 -26997.7757 312.7181 -49126.9210 -26824.5152 310.5933 -23.1108 -11.9086 309671.0969 7.2349 7.2902 LDB: ============= START OF LOAD BALANCING ============== 69855.4 LDB: ============== END OF LOAD BALANCING =============== 69855.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69855.4 LDB: ============= START OF LOAD BALANCING ============== 69855.7 LDB: Largest compute 280 load 0.038795 is 13.0% of average load 0.299231 LDB: Average compute 0.011368 is 3.8% of average load 0.299231 LDB: TIME 69855.7 LOAD: AVG 0.299231 MAX 0.321286 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69855.7 LOAD: AVG 0.299231 MAX 0.321286 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69855.7 LOAD: AVG 0.299231 MAX 0.316429 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69855.7 LDB: =============== DONE WITH MIGRATION ================ 69855.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48973500 -652.563 184.373 -85.053 184.373 509.192 -351.41 -85.053 -351.41 -65.1218 GPRESSURE: 48973500 -569.783 -93.3522 -9.93148 46.1349 441.502 -244.001 -280.435 -101.459 -38.3596 PRESSAVG: 48973500 -82.0262 -60.1147 -63.8939 -60.1147 67.0693 5.26369 -63.8939 5.26369 3.5516 GPRESSAVG: 48973500 -80.8707 -61.3367 -64.124 -57.1601 68.0491 6.10897 -63.3444 6.73223 2.98794 TIMING: 48973500 CPU: 69855.2, 0.00894656/step Wall: 69855.2, 0.00894656/step, 2.55101 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48973500 1896.2969 10330.3337 6906.3095 83.5135 -67884.2756 -630.3139 0.0000 0.0000 22046.4568 -27251.6792 311.5496 -49298.1360 -27076.0978 311.9547 -69.4974 -55.5468 310219.1793 -3.8018 -3.2779 PRESSURE: 48974000 -172.745 -514.732 533.495 -514.732 -48.7611 -137.593 533.495 -137.593 741.716 GPRESSURE: 48974000 39.1034 -264.258 359.629 -526.495 -28.0054 -184.764 549.858 140.634 576.821 PRESSAVG: 48974000 19.8591 -3.32868 -16.1255 -3.32868 -0.570064 30.0896 -16.1255 30.0896 -2.45319 GPRESSAVG: 48974000 17.6865 2.47563 -17.9374 -5.42381 -1.87644 30.5171 -17.7999 29.5946 -2.00453 TIMING: 48974000 CPU: 69859.7, 0.00888453/step Wall: 69859.7, 0.00888454/step, 2.53209 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48974000 1892.3767 10173.7542 6918.2666 81.3445 -67722.5569 -626.5275 0.0000 0.0000 21890.5998 -27392.7426 309.3471 -49283.3425 -27219.6141 310.0488 173.4032 195.9731 311190.2643 5.6120 4.6018 PRESSURE: 48974500 -22.2022 -166.351 204.397 -166.351 -505.56 257.239 204.397 257.239 460.389 GPRESSURE: 48974500 -131.446 -144.789 295.353 -57.7055 -366.023 97.3122 -23.4484 130.419 426.163 PRESSAVG: 48974500 -31.3106 -8.96617 27.9555 -8.96617 -21.3179 31.4565 27.9555 31.4565 -2.30726 GPRESSAVG: 48974500 -31.8702 -9.51726 25.8252 -7.26205 -20.427 30.0986 28.0072 31.019 -1.8495 TIMING: 48974500 CPU: 69864.1, 0.00884961/step Wall: 69864.1, 0.00884961/step, 2.52091 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48974500 1825.8933 10391.6596 6946.2598 96.8848 -67592.8840 -765.4214 0.0000 0.0000 21867.8380 -27229.7700 309.0255 -49097.6080 -27072.2752 309.7363 -22.4578 -23.7688 310373.5937 -18.3119 -18.0489 LDB: ============= START OF LOAD BALANCING ============== 69869.6 LDB: ============== END OF LOAD BALANCING =============== 69869.6 LDB: =============== DONE WITH MIGRATION ================ 69869.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69869.9 LDB: Largest compute 280 load 0.038741 is 12.9% of average load 0.299398 LDB: Average compute 0.011334 is 3.8% of average load 0.299398 LDB: TIME 69869.9 LOAD: AVG 0.299398 MAX 0.321154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69869.9 LOAD: AVG 0.299398 MAX 0.321154 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69869.9 LOAD: AVG 0.299398 MAX 0.317248 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69869.9 LDB: =============== DONE WITH MIGRATION ================ 69869.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48975000 WRITING COORDINATES TO RESTART FILE AT STEP 48975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48975000 -70.1031 9.95278 32.1497 9.95278 -88.1244 -218.765 32.1497 -218.765 165.174 GPRESSURE: 48975000 7.14908 -51.2153 -100.257 -106.829 -52.3701 -293.945 -55.9137 -257.37 104.18 PRESSAVG: 48975000 -71.912 21.7006 -35.5052 21.7006 5.54152 27.6536 -35.5052 27.6536 -11.9846 GPRESSAVG: 48975000 -70.0601 19.8459 -34.1735 20.1387 4.56069 28.5349 -34.8922 29.0109 -12.0919 TIMING: 48975000 CPU: 69868.5, 0.00888911/step Wall: 69868.5, 0.00888911/step, 2.53093 hours remaining, 3769.523438 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: 48975000 1853.9282 10409.5583 6883.3598 77.9157 -67722.4007 -658.0784 0.0000 0.0000 22229.8017 -26925.9154 314.1406 -49155.7171 -26743.3699 310.9091 2.3156 19.6529 311423.4114 -26.1183 -25.8637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48975000 PRESSURE: 48975500 44.1948 -136.35 231.324 -136.35 -471.376 -26.8842 231.324 -26.8842 -241.557 GPRESSURE: 48975500 23.2681 -67.4387 374.192 -80.0882 -505.612 -89.5774 0.408075 1.10475 -152.778 PRESSAVG: 48975500 -21.729 15.7363 -49.1118 15.7363 -18.3423 53.6047 -49.1118 53.6047 12.828 GPRESSAVG: 48975500 -23.1838 15.4108 -47.2262 16.0414 -17.8778 53.4468 -51.7522 54.5883 14.2245 TIMING: 48975500 CPU: 69872.9, 0.00880565/step Wall: 69872.9, 0.00880565/step, 2.50594 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48975500 1857.7165 10385.5280 6831.3331 86.0116 -67714.5607 -743.6769 0.0000 0.0000 22017.6573 -27279.9911 311.1426 -49297.6483 -27114.1417 311.2663 -222.9128 -211.7070 312113.0278 -9.0811 -8.9457 PRESSURE: 48976000 -528.092 167.989 -177.25 167.989 -149.762 192.916 -177.25 192.916 264.821 GPRESSURE: 48976000 -571.658 14.3747 -223.901 18.7245 96.7723 251.859 -331.895 212.295 114.552 PRESSAVG: 48976000 -20.6625 -26.8512 -3.22554 -26.8512 19.5479 55.003 -3.22554 55.003 14.3417 GPRESSAVG: 48976000 -21.1424 -29.786 -2.43491 -26.8433 19.3905 56.8386 -2.45038 52.8685 14.3723 TIMING: 48976000 CPU: 69877.3, 0.00881281/step Wall: 69877.3, 0.00881281/step, 2.50675 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48976000 1796.1542 10397.6164 6909.7052 75.4371 -67506.3446 -778.3361 0.0000 0.0000 21995.9584 -27109.8093 310.8360 -49105.7677 -26931.5530 309.8503 -137.6776 -120.1114 311739.3036 4.4090 4.2068 PRESSURE: 48976500 -263.423 93.5502 -5.5655 93.5502 -330.248 457.824 -5.5655 457.824 -121.267 GPRESSURE: 48976500 -86.298 70.224 53.2549 106.172 -223.011 619.147 -7.40593 411.523 -309.721 PRESSAVG: 48976500 0.208635 2.99429 -31.1205 2.99429 -10.6904 44.3272 -31.1205 44.3272 13.8251 GPRESSAVG: 48976500 -1.52844 1.96061 -29.0168 3.10821 -8.74104 44.5212 -32.5749 43.0488 14.7942 TIMING: 48976500 CPU: 69881.7, 0.00882418/step Wall: 69881.7, 0.00882419/step, 2.50877 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48976500 1870.7687 10267.5011 6927.9117 71.6680 -67738.9761 -707.0736 0.0000 0.0000 21965.1653 -27343.0349 310.4008 -49308.2002 -27170.1946 309.7423 -238.3125 -206.3433 310979.2734 1.1144 1.5082 LDB: ============= START OF LOAD BALANCING ============== 69883.7 LDB: ============== END OF LOAD BALANCING =============== 69883.7 LDB: =============== DONE WITH MIGRATION ================ 69883.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69884 LDB: Largest compute 2535 load 0.039764 is 13.3% of average load 0.299951 LDB: Average compute 0.011380 is 3.8% of average load 0.299951 LDB: TIME 69884 LOAD: AVG 0.299951 MAX 0.326941 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69884 LOAD: AVG 0.299951 MAX 0.326941 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69884.1 LOAD: AVG 0.299951 MAX 0.317927 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69884.1 LDB: =============== DONE WITH MIGRATION ================ 69884.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 48977000 -105.404 140.191 -175.423 140.191 -245 16.933 -175.423 16.933 717.754 GPRESSURE: 48977000 81.7004 166.288 -37.3858 247.59 -187.778 -115.771 -209.974 155.529 500.521 PRESSAVG: 48977000 -17.703 10.105 -78.8166 10.105 36.2357 52.8754 -78.8166 52.8754 -18.1345 GPRESSAVG: 48977000 -16.8031 9.43022 -78.5219 11.1145 36.1442 52.8943 -79.4064 55.1537 -19.68 TIMING: 48977000 CPU: 69886.2, 0.00887358/step Wall: 69886.2, 0.00887358/step, 2.52158 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48977000 1914.0213 10390.6915 6896.7548 85.8967 -67999.8914 -454.8268 0.0000 0.0000 21894.9867 -27272.3673 309.4091 -49167.3540 -27108.9410 309.8842 122.4498 131.4812 311087.2614 0.1327 -0.1130 PRESSURE: 48977500 366.167 85.6726 138.68 85.6726 187.034 534.637 138.68 534.637 573.684 GPRESSURE: 48977500 186.077 62.102 287.718 206.707 317.949 309.78 153.757 495.869 661.791 PRESSAVG: 48977500 -37.3424 60.0036 -6.72529 60.0036 14.3792 17.1566 -6.72529 17.1566 7.59885 GPRESSAVG: 48977500 -37.2952 61.1374 -5.94224 58.8822 15.2382 19.6658 -8.13893 18.0536 7.27373 TIMING: 48977500 CPU: 69890.6, 0.00884464/step Wall: 69890.6, 0.00884464/step, 2.51212 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48977500 1840.7651 10409.1051 6918.1723 80.0326 -68106.0003 -340.4373 0.0000 0.0000 21896.9033 -27301.4592 309.4362 -49198.3625 -27123.0689 309.9018 375.6285 388.6055 310511.4639 -5.1214 -4.9277 PRESSURE: 48978000 -268.995 149.242 -133.871 149.242 -89.8852 -108.35 -133.871 -108.35 754.336 GPRESSURE: 48978000 -105.83 135.337 -63.9231 60.7698 -57.8624 54.3565 -151.764 -102.718 596.61 PRESSAVG: 48978000 24.0884 117.309 -38.7623 117.309 -16.0587 36.9926 -38.7623 36.9926 -24.8252 GPRESSAVG: 48978000 24.7972 116.898 -39.8738 118.056 -15.3655 36.8174 -37.1637 35.9087 -25.4196 TIMING: 48978000 CPU: 69895, 0.008888/step Wall: 69895, 0.008888/step, 2.52321 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48978000 1880.4407 10299.9108 6944.8116 92.6853 -67712.7594 -760.5491 0.0000 0.0000 22028.5784 -27226.8816 311.2970 -49255.4601 -27057.3521 309.5934 131.8185 144.3060 310073.9314 -5.5985 -5.3293 LDB: ============= START OF LOAD BALANCING ============== 69897.9 LDB: ============== END OF LOAD BALANCING =============== 69897.9 LDB: =============== DONE WITH MIGRATION ================ 69897.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69898.2 LDB: Largest compute 280 load 0.044407 is 14.8% of average load 0.300999 LDB: Average compute 0.011423 is 3.8% of average load 0.300999 LDB: TIME 69898.2 LOAD: AVG 0.300999 MAX 0.332471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69898.2 LOAD: AVG 0.300999 MAX 0.332471 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69898.2 LOAD: AVG 0.300999 MAX 0.318599 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69898.2 LDB: =============== DONE WITH MIGRATION ================ 69898.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48978500 -114.698 65.8542 -121.385 65.8542 157.285 7.75533 -121.385 7.75533 228.295 GPRESSURE: 48978500 -5.49819 -66.151 47.5071 83.2694 45.6893 33.8191 -148.804 165.62 306.286 PRESSAVG: 48978500 -5.69185 78.6694 15.6086 78.6694 63.6733 38.4273 15.6086 38.4273 -3.17155 GPRESSAVG: 48978500 -8.09946 78.822 12.6468 77.6455 64.0533 37.8267 17.5234 39.0204 -2.44218 TIMING: 48978500 CPU: 69899.5, 0.00891258/step Wall: 69899.5, 0.00891258/step, 2.52894 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48978500 1883.0693 10471.8344 6873.2877 70.7498 -67911.3868 -513.0248 0.0000 0.0000 21976.9217 -27148.5487 310.5670 -49125.4704 -26982.3212 309.5181 90.2937 115.4924 310364.1362 18.2700 17.8372 PRESSURE: 48979000 487.753 10.8945 164.038 10.8945 279.675 300.765 164.038 300.765 910.359 GPRESSURE: 48979000 581.336 9.86561 174.093 -87.0171 266.778 317.98 20.2499 290.839 849.357 PRESSAVG: 48979000 -9.32663 23.859 -69.0693 23.859 35.7823 43.2706 -69.0693 43.2706 -9.84285 GPRESSAVG: 48979000 -9.13701 24.2243 -69.2176 23.5892 36.4773 42.2182 -68.7927 43.7445 -10.61 TIMING: 48979000 CPU: 69903.9, 0.00884661/step Wall: 69903.9, 0.00884661/step, 2.509 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48979000 1807.4373 10322.3896 6867.6473 82.8689 -67976.7759 -587.3630 0.0000 0.0000 21998.1403 -27485.6555 310.8668 -49483.7958 -27311.8047 310.6853 559.2625 565.8235 309289.6901 5.5376 5.5767 PRESSURE: 48979500 77.2136 297.246 -30.0296 297.246 -306.095 -2.59844 -30.0296 -2.59844 343.105 GPRESSURE: 48979500 175.434 255.878 -122.437 324.275 -432.251 -57.4822 11.9719 -65.5374 391.313 PRESSAVG: 48979500 87.26 59.8681 -33.0886 59.8681 8.06408 21.7909 -33.0886 21.7909 6.48751 GPRESSAVG: 48979500 86.3565 59.5288 -31.7634 59.4432 9.79597 22.2865 -31.589 18.9089 7.49984 TIMING: 48979500 CPU: 69908.3, 0.00883545/step Wall: 69908.3, 0.00883545/step, 2.5046 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48979500 1844.1624 10320.6317 6863.7725 78.3419 -68184.3444 -452.7066 0.0000 0.0000 21942.9604 -27587.1821 310.0871 -49530.1425 -27408.0826 308.8562 38.0746 44.8322 310353.6732 33.9372 34.5508 LDB: ============= START OF LOAD BALANCING ============== 69912.1 LDB: ============== END OF LOAD BALANCING =============== 69912.1 LDB: =============== DONE WITH MIGRATION ================ 69912.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69912.4 LDB: Largest compute 280 load 0.043043 is 14.3% of average load 0.300560 LDB: Average compute 0.011361 is 3.8% of average load 0.300560 LDB: TIME 69912.4 LOAD: AVG 0.30056 MAX 0.327246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69912.4 LOAD: AVG 0.30056 MAX 0.327246 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69912.4 LOAD: AVG 0.30056 MAX 0.317416 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69912.4 LDB: =============== DONE WITH MIGRATION ================ 69912.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48980000 WRITING COORDINATES TO RESTART FILE AT STEP 48980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48980000 -369.098 246.545 -1.07763 246.545 -157.167 119.489 -1.07763 119.489 -17.8662 GPRESSURE: 48980000 -159.826 356.025 31.0567 93.2187 -191.172 -90.101 210.465 196.628 -95.9904 PRESSAVG: 48980000 57.9802 59.6093 -61.6382 59.6093 -56.3226 54.8698 -61.6382 54.8698 10.4557 GPRESSAVG: 48980000 57.1907 61.4493 -61.6229 59.0882 -55.7833 53.5104 -61.474 56.9295 11.626 TIMING: 48980000 CPU: 69912.8, 0.00889763/step Wall: 69912.8, 0.00889763/step, 2.52099 hours remaining, 3769.523438 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: 48980000 1908.7908 10212.2654 6887.0871 79.9346 -67645.7897 -705.8373 0.0000 0.0000 21751.7865 -27511.7627 307.3855 -49263.5492 -27344.4362 308.3109 -181.3770 -148.9960 312264.7087 4.0378 4.3445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48980000 PRESSURE: 48980500 402.126 88.7138 -509.711 88.7138 586.513 -10.5771 -509.711 -10.5771 164.739 GPRESSURE: 48980500 392.302 -37.509 -522.603 72.3739 474.222 -95.9193 -515.498 102.435 347.031 PRESSAVG: 48980500 -34.5316 -3.07454 -35.3207 -3.07454 81.4478 9.843 -35.3207 9.843 7.87568 GPRESSAVG: 48980500 -34.5228 -2.78038 -33.6744 -1.48504 83.2699 8.83668 -37.2327 8.34542 9.70953 TIMING: 48980500 CPU: 69917.2, 0.00886669/step Wall: 69917.2, 0.00886669/step, 2.511 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48980500 1853.6711 10239.8888 6930.8349 75.4805 -67704.6963 -606.3273 0.0000 0.0000 21884.1894 -27326.9590 309.2565 -49211.1484 -27150.5081 309.5618 384.4594 404.5183 311330.0635 18.2640 19.4855 PRESSURE: 48981000 497.705 552.732 -14.0272 552.732 190.073 199.523 -14.0272 199.523 -71.2357 GPRESSURE: 48981000 405.674 314.27 82.025 385.287 66.6058 168.332 -128.187 76.1855 168.895 PRESSAVG: 48981000 -6.26868 53.0838 -44.6342 53.0838 46.537 41.5268 -44.6342 41.5268 2.31994 GPRESSAVG: 48981000 -4.13849 51.9198 -44.8502 53.0832 46.5135 40.111 -43.307 41.2894 1.76128 TIMING: 48981000 CPU: 69921.7, 0.00891623/step Wall: 69921.7, 0.00891623/step, 2.52379 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48981000 1846.2727 10360.6605 6930.9158 87.1582 -67655.8376 -660.9830 0.0000 0.0000 21961.0127 -27130.8009 310.3422 -49091.8135 -26961.3975 309.5136 205.5140 213.7248 310165.4665 14.1961 14.7121 LDB: ============= START OF LOAD BALANCING ============== 69926.3 LDB: ============== END OF LOAD BALANCING =============== 69926.3 LDB: =============== DONE WITH MIGRATION ================ 69926.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69926.6 LDB: Largest compute 280 load 0.039248 is 13.1% of average load 0.300656 LDB: Average compute 0.011381 is 3.8% of average load 0.300656 LDB: TIME 69926.6 LOAD: AVG 0.300656 MAX 0.321599 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69926.6 LOAD: AVG 0.300656 MAX 0.321599 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69926.7 LOAD: AVG 0.300656 MAX 0.317908 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69926.7 LDB: =============== DONE WITH MIGRATION ================ 69926.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48981500 69.1941 -36.6436 104.739 -36.6436 -137.081 213.409 104.739 213.409 251.698 GPRESSURE: 48981500 -11.8182 -168.349 144.65 202.115 -8.73343 384.159 79.7039 158.731 272.886 PRESSAVG: 48981500 3.63109 49.3328 -34.8926 49.3328 0.539181 48.5346 -34.8926 48.5346 32.3506 GPRESSAVG: 48981500 2.14988 49.7021 -34.8036 49.3412 -0.0888483 49.303 -35.4456 45.1093 33.6866 TIMING: 48981500 CPU: 69926.1, 0.00887449/step Wall: 69926.1, 0.00887449/step, 2.51074 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48981500 1847.5923 10420.4937 6914.3409 91.4193 -67554.5441 -721.1599 0.0000 0.0000 21968.8912 -27032.9666 310.4535 -49001.8579 -26862.0400 311.3969 61.2703 84.1116 310780.9719 12.1736 11.9159 PRESSURE: 48982000 -771.569 3.80707 394.593 3.80707 -777.081 -168.397 394.593 -168.397 -165.376 GPRESSURE: 48982000 -577.281 34.296 437.961 41.5076 -758.644 -145.261 268.735 -165.363 -258.007 PRESSAVG: 48982000 -57.3144 37.8011 -30.1162 37.8011 45.367 -20.8334 -30.1162 -20.8334 -6.05515 GPRESSAVG: 48982000 -54.0972 38.2613 -29.3902 38.6299 44.5144 -19.6621 -33.8959 -21.9601 -8.22458 TIMING: 48982000 CPU: 69930.6, 0.00887007/step Wall: 69930.6, 0.00887007/step, 2.50826 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48982000 1860.0501 10431.4099 6891.2108 76.6921 -67519.0907 -841.6631 0.0000 0.0000 21861.8399 -27239.5510 308.9407 -49101.3909 -27065.8252 310.5871 -571.3420 -531.3104 311017.8489 -6.0009 -5.9358 PRESSURE: 48982500 -409.344 -349.682 -322.411 -349.682 -735.36 388.86 -322.411 388.86 -417.92 GPRESSURE: 48982500 -250.32 -368.161 -318.396 -302.291 -729.574 234.336 -297.073 348.759 -530.525 PRESSAVG: 48982500 -3.66867 -1.75217 -103.9 -1.75217 58.9384 -2.05171 -103.9 -2.05171 3.12084 GPRESSAVG: 48982500 -4.0589 -0.116072 -103.48 -2.41278 58.2118 -1.12143 -104.382 -2.13949 3.2563 TIMING: 48982500 CPU: 69935, 0.00887362/step Wall: 69935, 0.00887362/step, 2.50803 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48982500 1887.9194 10364.5878 6882.6615 95.4381 -67704.1000 -673.6498 0.0000 0.0000 21974.9487 -27172.1942 310.5391 -49147.1430 -26997.6273 309.6400 -520.8748 -503.4730 311376.1255 19.4635 19.1364 LDB: ============= START OF LOAD BALANCING ============== 69940.5 LDB: ============== END OF LOAD BALANCING =============== 69940.5 LDB: =============== DONE WITH MIGRATION ================ 69940.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69940.8 LDB: Largest compute 2534 load 0.041772 is 13.9% of average load 0.300094 LDB: Average compute 0.011386 is 3.8% of average load 0.300094 LDB: TIME 69940.8 LOAD: AVG 0.300094 MAX 0.321618 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69940.8 LOAD: AVG 0.300094 MAX 0.321618 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69940.8 LOAD: AVG 0.300094 MAX 0.317994 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69940.8 LDB: =============== DONE WITH MIGRATION ================ 69940.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 48983000 189.652 -29.0712 23.0209 -29.0712 414.319 160.299 23.0209 160.299 106.193 GPRESSURE: 48983000 308.876 -41.5119 167.458 -34.7979 290.033 269.003 44.9855 197.67 193.804 PRESSAVG: 48983000 52.8075 -19.0869 -68.8208 -19.0869 -28.5806 38.2424 -68.8208 38.2424 -2.05748 GPRESSAVG: 48983000 50.4878 -22.0878 -67.9722 -19.7576 -30.4398 38.6779 -69.3271 39.8717 0.445411 TIMING: 48983000 CPU: 69939.4, 0.00889111/step Wall: 69939.4, 0.00889111/step, 2.51174 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48983000 1846.0981 10397.5110 6927.3688 88.6584 -67768.2196 -681.4458 0.0000 0.0000 22069.6027 -27120.4265 311.8767 -49190.0292 -26946.5603 311.2343 236.7214 264.2379 310581.0353 7.3898 6.8311 PRESSURE: 48983500 205.714 -175.627 43.1048 -175.627 779.949 37.8631 43.1048 37.8631 259.016 GPRESSURE: 48983500 175.191 -156.189 225.542 -186.042 819.463 -53.7589 -62.7062 -131.416 271.539 PRESSAVG: 48983500 -16.496 -23.0214 -28.5705 -23.0214 7.69862 13.8268 -28.5705 13.8268 10.9808 GPRESSAVG: 48983500 -16.8545 -24.2687 -29.1697 -22.6812 9.49216 12.8829 -27.2579 15.9104 9.30311 TIMING: 48983500 CPU: 69943.9, 0.00883274/step Wall: 69943.9, 0.00883274/step, 2.49402 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48983500 1838.7656 10448.1395 6878.9805 75.1040 -67903.2606 -506.0069 0.0000 0.0000 22085.7880 -27082.4899 312.1054 -49168.2778 -26910.7814 311.0866 414.8930 422.0642 310170.2050 0.7278 0.6469 PRESSURE: 48984000 291.472 152.038 -36.9403 152.038 -288.306 -146.705 -36.9403 -146.705 144.375 GPRESSURE: 48984000 182.591 90.484 94.0056 115.176 -199.61 -53.326 -88.7117 -154.095 196.554 PRESSAVG: 48984000 14.4592 39.9014 -21.9967 39.9014 -1.76113 10.342 -21.9967 10.342 2.19515 GPRESSAVG: 48984000 13.882 40.5211 -22.6276 39.1282 -2.11621 10.9026 -22.5177 8.50815 1.1576 TIMING: 48984000 CPU: 69948.3, 0.00885225/step Wall: 69948.3, 0.00885225/step, 2.4983 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48984000 1911.0171 10331.8330 6912.7258 65.4015 -67650.2749 -730.6489 0.0000 0.0000 21891.6601 -27268.2862 309.3621 -49159.9463 -27103.2864 309.8226 49.1805 59.8449 310777.2235 4.9644 4.3078 PRESSURE: 48984500 -212.965 -200.164 64.2103 -200.164 -267.86 -335.957 64.2103 -335.957 -575.685 GPRESSURE: 48984500 -218.645 -111.852 69.2807 -29.2698 -304.928 -454.097 -60.4278 -365.642 -404.995 PRESSAVG: 48984500 -1.1705 -12.3597 43.7225 -12.3597 7.66277 -77.8113 43.7225 -77.8113 -4.14846 GPRESSAVG: 48984500 -3.58377 -12.3293 41.3374 -12.6195 8.4411 -76.7347 45.3892 -78.179 -2.67037 TIMING: 48984500 CPU: 69952.7, 0.00882498/step Wall: 69952.7, 0.00882498/step, 2.48938 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48984500 1866.5134 10270.9319 6894.8286 71.6731 -67853.7285 -537.6616 0.0000 0.0000 21886.9905 -27400.4526 309.2961 -49287.4431 -27223.2896 309.8034 -352.1699 -309.5226 310489.5642 0.7813 0.7290 LDB: ============= START OF LOAD BALANCING ============== 69954.6 LDB: ============== END OF LOAD BALANCING =============== 69954.6 LDB: =============== DONE WITH MIGRATION ================ 69954.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69955 LDB: Largest compute 280 load 0.042200 is 14.0% of average load 0.301553 LDB: Average compute 0.011382 is 3.8% of average load 0.301553 LDB: TIME 69955 LOAD: AVG 0.301553 MAX 0.32185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69955 LOAD: AVG 0.301553 MAX 0.32185 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69955 LOAD: AVG 0.301553 MAX 0.319405 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69955 LDB: =============== DONE WITH MIGRATION ================ 69955 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 48985000 WRITING COORDINATES TO RESTART FILE AT STEP 48985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48985000 -21.5206 -211.779 143.65 -211.779 80.45 -83.9522 143.65 -83.9522 -76.508 GPRESSURE: 48985000 9.68704 -311.635 368.195 -376.315 112.423 43.958 372.405 -212.915 -1.44615 PRESSAVG: 48985000 -19.051 -21.3321 40.9586 -21.3321 35.2181 -52.9396 40.9586 -52.9396 -0.0802947 GPRESSAVG: 48985000 -18.7138 -23.7082 40.6911 -22.209 35.0095 -50.6717 38.9732 -53.6089 -0.0492275 TIMING: 48985000 CPU: 69957.1, 0.0088646/step Wall: 69957.1, 0.0088646/step, 2.49932 hours remaining, 3769.523438 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: 48985000 1841.6320 10436.1230 6784.8740 91.0623 -67993.9117 -536.0276 0.0000 0.0000 21889.6154 -27486.6326 309.3332 -49376.2480 -27321.2939 308.8664 -5.8595 40.2212 311135.1058 5.3623 5.4155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48985000 PRESSURE: 48985500 79.0987 -224.485 -61.5384 -224.485 699.679 -150.573 -61.5384 -150.573 568.79 GPRESSURE: 48985500 185.484 -191.432 -16.8679 -287.637 641.314 -82.396 -24.3581 -180.849 606.993 PRESSAVG: 48985500 -1.32033 -11.2208 -10.003 -11.2208 13.5279 -13.3798 -10.003 -13.3798 -19.2281 GPRESSAVG: 48985500 -2.25024 -11.5098 -10.8246 -9.12358 13.5835 -12.1164 -11.4293 -14.9839 -17.2494 TIMING: 48985500 CPU: 69961.6, 0.00887986/step Wall: 69961.6, 0.00887986/step, 2.50239 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48985500 1859.8428 10355.6244 6878.3207 75.9365 -67920.3259 -660.1471 0.0000 0.0000 21843.4598 -27567.2887 308.6810 -49410.7485 -27398.9341 308.5477 449.1894 477.9304 309816.2885 -2.3402 -1.9721 PRESSURE: 48986000 -361.311 -196.196 -96.7234 -196.196 -391.795 -216.139 -96.7234 -216.139 369.225 GPRESSURE: 48986000 -329.896 -90.8762 8.4647 -34.1174 -255.269 -205.334 218.102 -90.4387 306.008 PRESSAVG: 48986000 11.9358 65.0469 17.1986 65.0469 -3.49512 45.6037 17.1986 45.6037 -8.15248 GPRESSAVG: 48986000 10.5473 65.46 16.888 67.47 -2.67262 45.8258 18.4289 46.9283 -7.99976 TIMING: 48986000 CPU: 69966, 0.00886527/step Wall: 69966, 0.00886527/step, 2.49705 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48986000 1869.9227 10315.4959 6873.3438 81.2769 -67916.4476 -682.1120 0.0000 0.0000 21889.8882 -27568.6321 309.3371 -49458.5203 -27396.5170 308.9931 -127.9603 -93.0525 310804.5289 0.0961 -0.0417 LDB: ============= START OF LOAD BALANCING ============== 69968.8 LDB: ============== END OF LOAD BALANCING =============== 69968.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69968.8 LDB: ============= START OF LOAD BALANCING ============== 69969.2 LDB: Largest compute 280 load 0.045377 is 15.1% of average load 0.299898 LDB: Average compute 0.011371 is 3.8% of average load 0.299898 LDB: TIME 69969.2 LOAD: AVG 0.299898 MAX 0.323888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69969.2 LOAD: AVG 0.299898 MAX 0.323888 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69969.2 LOAD: AVG 0.299898 MAX 0.317589 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69969.2 LDB: =============== DONE WITH MIGRATION ================ 69969.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 48986500 -157.256 -334.971 120.185 -334.971 -89.4285 94.5152 120.185 94.5152 -70.7498 GPRESSURE: 48986500 -172.728 -281.54 206.313 -276.82 -17.9844 99.9365 129.035 70.9133 -81.8973 PRESSAVG: 48986500 15.047 40.683 36.8069 40.683 -77.461 1.88147 36.8069 1.88147 11.5445 GPRESSAVG: 48986500 14.3512 41.795 37.2788 38.5941 -78.3255 0.0407148 34.5292 1.96269 11.1321 TIMING: 48986500 CPU: 69970.4, 0.00885253/step Wall: 69970.4, 0.00885253/step, 2.49223 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48986500 1910.2144 10105.1094 6870.6561 79.8321 -67895.6177 -600.7208 0.0000 0.0000 22082.0337 -27448.4928 312.0524 -49530.5265 -27261.9318 308.5007 -105.8115 -90.8700 310754.5661 -16.9565 -17.6141 PRESSURE: 48987000 156.107 345.137 75.1881 345.137 -5.43837 -51.7304 75.1881 -51.7304 -495.938 GPRESSURE: 48987000 233.819 188.922 115.022 138.825 -59.8355 -113.421 -142.191 -20.5591 -421.655 PRESSAVG: 48987000 13.7391 34.8443 -17.906 34.8443 -2.8038 -21.831 -17.906 -21.831 15.606 GPRESSAVG: 48987000 12.6079 32.2758 -19.5977 36.8274 -2.31998 -19.9004 -15.724 -21.4496 15.29 TIMING: 48987000 CPU: 69974.9, 0.00885567/step Wall: 69974.9, 0.00885568/step, 2.49189 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48987000 1872.2478 10511.6600 6919.3125 80.8203 -67875.7077 -615.3697 0.0000 0.0000 21968.9535 -27138.0833 310.4544 -49107.0368 -26975.1951 310.5705 -115.0898 -82.5571 311465.0797 8.8471 8.5260 PRESSURE: 48987500 87.6053 -262.538 239.749 -262.538 -377.353 -137.93 239.749 -137.93 -369.833 GPRESSURE: 48987500 34.235 -399.071 222.848 -214.856 -324.275 -235.04 262.247 63.9389 -296.73 PRESSAVG: 48987500 0.625347 0.910336 -0.573772 0.910336 11.6243 -60.4456 -0.573772 -60.4456 -5.81312 GPRESSAVG: 48987500 -1.81402 -0.413037 -0.683836 1.39209 12.56 -61.0977 -0.759163 -60.6253 -5.63989 TIMING: 48987500 CPU: 69979.3, 0.00882031/step Wall: 69979.3, 0.00882031/step, 2.48071 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48987500 1883.8381 10367.4742 6849.2469 93.9785 -67475.8137 -650.7115 0.0000 0.0000 21975.7632 -26956.2244 310.5506 -48931.9876 -26787.3456 311.7735 -219.8604 -195.5901 312949.8572 2.1455 1.7020 LDB: ============= START OF LOAD BALANCING ============== 69983 LDB: ============== END OF LOAD BALANCING =============== 69983 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 69983 LDB: ============= START OF LOAD BALANCING ============== 69983.3 LDB: Largest compute 280 load 0.040277 is 13.5% of average load 0.299279 LDB: Average compute 0.011324 is 3.8% of average load 0.299279 LDB: TIME 69983.3 LOAD: AVG 0.299279 MAX 0.321638 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69983.3 LOAD: AVG 0.299279 MAX 0.321638 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69983.3 LOAD: AVG 0.299279 MAX 0.317117 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69983.3 LDB: =============== DONE WITH MIGRATION ================ 69983.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48988000 71.7708 76.7727 -501.725 76.7727 66.0625 282.212 -501.725 282.212 222.685 GPRESSURE: 48988000 33.2449 -79.0113 -386.553 -97.8887 77.738 387.527 -543.616 144.638 345.524 PRESSAVG: 48988000 13.8303 -5.82448 0.646243 -5.82448 40.6943 15.6829 0.646243 15.6829 1.47892 GPRESSAVG: 48988000 13.8624 -3.07919 0.484426 -7.09475 37.6676 14.1541 -0.421882 17.2237 2.8053 TIMING: 48988000 CPU: 69983.7, 0.00883174/step Wall: 69983.7, 0.00883174/step, 2.4827 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48988000 1911.0091 10485.7390 6844.1388 73.5617 -67832.8183 -411.8391 0.0000 0.0000 22110.8005 -26819.4083 312.4589 -48930.2088 -26643.3707 312.6778 120.1726 152.1688 312618.5644 18.6678 18.1117 PRESSURE: 48988500 -224.67 37.6809 145.393 37.6809 -194.114 178.765 145.393 178.765 349.792 GPRESSURE: 48988500 -209.605 35.6085 173.71 65.4097 -116.613 79.6581 -91.1012 244.311 357.406 PRESSAVG: 48988500 20.1279 63.9164 27.6127 63.9164 -37.3176 58.7856 27.6127 58.7856 -13.1254 GPRESSAVG: 48988500 19.3862 66.1966 25.7818 62.8055 -34.6003 55.4415 27.658 59.5423 -12.5179 TIMING: 48988500 CPU: 69988.1, 0.00878921/step Wall: 69988.1, 0.00878921/step, 2.46952 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48988500 1864.1361 10443.0254 6836.5005 96.5814 -67256.8995 -806.6149 0.0000 0.0000 22244.0775 -26579.1935 314.3423 -48823.2709 -26410.4603 312.7735 -22.9973 10.3959 312873.4349 -10.1050 -9.2440 PRESSURE: 48989000 722.381 99.566 -32.7412 99.566 271.068 -270.694 -32.7412 -270.694 291.414 GPRESSURE: 48989000 711.947 -9.09418 41.2689 24.4672 355.217 -233.815 -106.738 -279.728 260.088 PRESSAVG: 48989000 -25.929 -9.06022 -22.9952 -9.06022 16.9432 23.3389 -22.9952 23.3389 -13.6757 GPRESSAVG: 48989000 -25.9305 -9.90966 -24.4343 -8.64609 16.035 25.6673 -24.6842 23.7798 -13.5155 TIMING: 48989000 CPU: 69992.5, 0.00876763/step Wall: 69992.5, 0.00876763/step, 2.46224 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48989000 1825.7580 10396.4875 6872.2147 83.8244 -67770.0043 -392.5953 0.0000 0.0000 22221.8406 -26762.4745 314.0281 -48984.3151 -26583.5767 314.1936 428.2876 442.4174 311413.8181 -7.5538 -7.8037 LDB: ============= START OF LOAD BALANCING ============== 69997 LDB: ============== END OF LOAD BALANCING =============== 69997 LDB: =============== DONE WITH MIGRATION ================ 69997 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 69997.4 LDB: Largest compute 280 load 0.043266 is 14.5% of average load 0.299080 LDB: Average compute 0.011314 is 3.8% of average load 0.299080 LDB: TIME 69997.4 LOAD: AVG 0.29908 MAX 0.329053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 69997.4 LOAD: AVG 0.29908 MAX 0.329053 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 69997.4 LOAD: AVG 0.29908 MAX 0.316893 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 69997.4 LDB: =============== DONE WITH MIGRATION ================ 69997.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 48989500 502.032 182.554 44.9913 182.554 103.356 379.549 44.9913 379.549 913.295 GPRESSURE: 48989500 623.08 88.272 168.453 150.268 22.6223 532.607 112.28 99.0688 923.547 PRESSAVG: 48989500 -41.4537 -13.7039 -1.31343 -13.7039 24.3212 38.0238 -1.31343 38.0238 16.8025 GPRESSAVG: 48989500 -41.3057 -10.3979 -0.0117422 -15.5358 22.5622 37.4817 -2.37425 35.6964 17.3161 TIMING: 48989500 CPU: 69996.9, 0.00884932/step Wall: 69996.9, 0.00884931/step, 2.48395 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48989500 1841.7371 10469.4426 6839.9740 90.0048 -67482.1374 -795.5751 0.0000 0.0000 21864.6188 -27171.9352 308.9800 -49036.5540 -27004.1170 311.1144 506.2277 523.0831 311655.6020 -0.1100 -0.4758 WRITING COORDINATES TO DCD FILE AT STEP 48990000 WRITING COORDINATES TO RESTART FILE AT STEP 48990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48990000 -92.7573 -395.75 -115.775 -395.75 -912.85 -347.092 -115.775 -347.092 -505.387 GPRESSURE: 48990000 -130.737 -274.229 -31.8921 -329.718 -611.604 -381.136 -125.793 -398.731 -697.802 PRESSAVG: 48990000 22.1174 76.019 13.2173 76.019 -0.134528 37.9509 13.2173 37.9509 15.6925 GPRESSAVG: 48990000 21.3053 77.0911 15.2523 76.4276 1.31227 34.3479 14.9681 35.9022 14.5994 TIMING: 48990000 CPU: 70001.3, 0.0088001/step Wall: 70001.3, 0.0088001/step, 2.46892 hours remaining, 3769.523438 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: 48990000 1855.9917 10465.3422 6869.8503 70.0914 -67488.7952 -832.2920 0.0000 0.0000 22123.7491 -26936.0625 312.6419 -49059.8116 -26762.7372 311.7760 -503.6648 -480.0476 311557.0057 12.5585 12.4057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48990000 PRESSURE: 48990500 -307.8 242.163 202.503 242.163 -43.566 93.936 202.503 93.936 -306.571 GPRESSURE: 48990500 -196.875 287.078 247.611 336.488 36.3277 187.152 65.5467 -41.5883 -422.813 PRESSAVG: 48990500 -37.2711 44.4235 30.3814 44.4235 -36.0798 -3.83566 30.3814 -3.83566 -10.098 GPRESSAVG: 48990500 -35.8289 45.503 31.4369 44.6573 -36.493 -3.42362 29.99 -2.38358 -8.71725 TIMING: 48990500 CPU: 70005.7, 0.00881399/step Wall: 70005.7, 0.00881399/step, 2.47159 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48990500 1880.5686 10561.8632 6866.3030 94.6146 -67633.8750 -740.6224 0.0000 0.0000 21939.7305 -27031.4175 310.0414 -48971.1480 -26867.2854 310.8279 -219.3123 -194.4533 311079.6890 -27.8163 -27.0131 LDB: ============= START OF LOAD BALANCING ============== 70011.2 LDB: ============== END OF LOAD BALANCING =============== 70011.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70011.2 LDB: ============= START OF LOAD BALANCING ============== 70011.5 LDB: Largest compute 280 load 0.041260 is 13.8% of average load 0.299756 LDB: Average compute 0.011346 is 3.8% of average load 0.299756 LDB: TIME 70011.5 LOAD: AVG 0.299756 MAX 0.330608 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70011.5 LOAD: AVG 0.299756 MAX 0.330608 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70011.5 LOAD: AVG 0.299756 MAX 0.316479 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70011.5 LDB: =============== DONE WITH MIGRATION ================ 70011.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48991000 136.855 153.291 401.152 153.291 73.1361 -336.8 401.152 -336.8 -127.553 GPRESSURE: 48991000 -36.757 206.938 156.063 426.556 223.53 -99.7122 484.799 -360.262 10.6913 PRESSAVG: 48991000 43.7519 121.11 4.61023 121.11 -42.9929 29.7516 4.61023 29.7516 -25.6812 GPRESSAVG: 48991000 41.8033 122.219 4.71263 121.126 -43.1443 30.2603 6.0834 30.3382 -26.385 TIMING: 48991000 CPU: 70010.1, 0.00884833/step Wall: 70010.1, 0.00884833/step, 2.47999 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48991000 1912.8749 10362.0220 6823.4673 81.3975 -67735.2184 -798.4995 0.0000 0.0000 21915.9978 -27437.9586 309.7060 -49353.9563 -27273.4191 310.3714 27.4794 65.8213 310984.7633 -8.3074 -9.2420 PRESSURE: 48991500 -734.796 331.923 101.785 331.923 -58.124 151.746 101.785 151.746 -466.326 GPRESSURE: 48991500 -749.909 209.832 87.9075 494.614 -50.2571 -141.079 271.639 38.6435 -424.923 PRESSAVG: 48991500 16.0885 -5.15908 66.3474 -5.15908 21.1483 -15.8428 66.3474 -15.8428 17.6096 GPRESSAVG: 48991500 16.7577 -5.99794 66.7258 -6.64801 20.0062 -17.2978 68.8757 -15.7416 18.6784 TIMING: 48991500 CPU: 70014.5, 0.00881937/step Wall: 70014.5, 0.00881937/step, 2.47065 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48991500 1854.4096 10344.1866 6852.3555 83.4154 -67713.2948 -689.5544 0.0000 0.0000 21818.8681 -27449.6140 308.3334 -49268.4820 -27280.8852 309.3498 -419.7486 -408.3629 311549.0981 18.2821 18.4808 PRESSURE: 48992000 418.463 147.986 50.9244 147.986 -197.209 -18.9281 50.9244 -18.9281 -634.87 GPRESSURE: 48992000 252.44 -6.91098 153.468 28.4226 -122.796 282.654 -20.2362 -93.6273 -488.409 PRESSAVG: 48992000 -33.5361 -9.21326 29.4593 -9.21326 21.1728 -49.7141 29.4593 -49.7141 14.7736 GPRESSAVG: 48992000 -32.7811 -11.0224 30.775 -14.1705 22.3371 -47.9791 27.3201 -48.7427 13.1515 TIMING: 48992000 CPU: 70018.9, 0.0087809/step Wall: 70018.9, 0.0087809/step, 2.45865 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48992000 1824.3656 10193.1493 6915.0125 75.9736 -67667.2271 -651.8590 0.0000 0.0000 21809.7478 -27500.8375 308.2046 -49310.5852 -27331.7757 310.0586 -137.8724 -119.5882 310485.1661 0.8035 0.9025 PRESSURE: 48992500 -689.273 225.234 266.236 225.234 -672.815 -67.5007 266.236 -67.5007 -844.386 GPRESSURE: 48992500 -454.02 174.65 210.797 195.351 -730.804 -208.448 321.334 11.5942 -1003.95 PRESSAVG: 48992500 32.4878 72.9447 -15.0981 72.9447 -11.9196 2.48285 -15.0981 2.48285 -5.10755 GPRESSAVG: 48992500 32.6707 72.3976 -14.6096 69.4638 -12.4038 2.03479 -15.4613 1.25116 -4.68643 TIMING: 48992500 CPU: 70023.4, 0.00893212/step Wall: 70023.4, 0.00893212/step, 2.49975 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48992500 1907.4384 10261.3470 6821.2106 85.3654 -67578.9633 -844.6786 0.0000 0.0000 21808.7608 -27539.5196 308.1906 -49348.2804 -27368.3382 309.0611 -735.4913 -729.5906 311307.4752 5.1536 5.1935 LDB: ============= START OF LOAD BALANCING ============== 70025.3 LDB: ============== END OF LOAD BALANCING =============== 70025.3 LDB: =============== DONE WITH MIGRATION ================ 70025.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70025.7 LDB: Largest compute 280 load 0.040921 is 13.6% of average load 0.300304 LDB: Average compute 0.011383 is 3.8% of average load 0.300304 LDB: TIME 70025.7 LOAD: AVG 0.300304 MAX 0.324584 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70025.7 LOAD: AVG 0.300304 MAX 0.324584 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70025.7 LOAD: AVG 0.300304 MAX 0.317189 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70025.7 LDB: =============== DONE WITH MIGRATION ================ 70025.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48993000 -32.2309 -107.987 190.265 -107.987 -232.547 -400.912 190.265 -400.912 124.688 GPRESSURE: 48993000 68.1671 -41.8966 345.302 -301.799 -218.417 -318.329 179.806 -224.059 147.629 PRESSAVG: 48993000 -6.79905 40.6087 7.09057 40.6087 43.5887 -13.7648 7.09057 -13.7648 -28.9247 GPRESSAVG: 48993000 -7.80677 41.8773 8.63509 43.9556 42.7703 -15.8304 6.72205 -13.3317 -28.4584 TIMING: 48993000 CPU: 70027.8, 0.00889508/step Wall: 70027.8, 0.00889508/step, 2.48815 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48993000 1869.2976 10215.9226 6841.1799 73.5674 -67608.2245 -704.0510 0.0000 0.0000 21949.4025 -27362.9056 310.1781 -49312.3080 -27183.7751 308.7712 -46.6967 -0.8737 311315.5740 2.6216 2.1684 PRESSURE: 48993500 -162.253 65.8305 17.1442 65.8305 -563.19 -326.553 17.1442 -326.553 392.478 GPRESSURE: 48993500 -39.0036 164.786 -24.5131 95.6883 -549.098 -299.704 -197.067 -205.641 352.937 PRESSAVG: 48993500 9.23229 38.49 -97.7659 38.49 60.9241 58.1755 -97.7659 58.1755 13.2562 GPRESSAVG: 48993500 7.9678 38.847 -97.5493 36.4514 62.6757 56.9288 -98.9033 56.7964 13.5884 TIMING: 48993500 CPU: 70032.3, 0.00892697/step Wall: 70032.3, 0.00892697/step, 2.49583 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48993500 1839.4931 10309.6206 6849.1623 93.6716 -67635.9889 -784.2070 0.0000 0.0000 21993.1802 -27335.0681 310.7967 -49328.2483 -27162.5945 309.5059 -110.9880 -78.3882 310039.9439 27.8042 28.0773 PRESSURE: 48994000 -149.677 -120.028 -439.901 -120.028 -352.106 156.407 -439.901 156.407 -255.348 GPRESSURE: 48994000 -144.554 -36.0822 -324.314 -217.674 -349.894 114.412 -436.693 212.911 -189.403 PRESSAVG: 48994000 -20.2044 41.9627 -3.10483 41.9627 80.8867 28.0497 -3.10483 28.0497 -23.1713 GPRESSAVG: 48994000 -20.4931 43.7291 -2.36931 42.9715 80.7655 29.5081 -0.819751 26.9024 -23.8712 TIMING: 48994000 CPU: 70036.7, 0.00885572/step Wall: 70036.7, 0.00885572/step, 2.47468 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48994000 1945.6021 10190.3344 6867.9893 86.5380 -68001.1952 -607.8988 0.0000 0.0000 21858.8853 -27659.7448 308.8989 -49518.6301 -27490.8162 309.4042 -252.3772 -227.9505 309269.1854 12.5036 12.1338 LDB: ============= START OF LOAD BALANCING ============== 70039.6 LDB: ============== END OF LOAD BALANCING =============== 70039.6 LDB: =============== DONE WITH MIGRATION ================ 70039.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70039.9 LDB: Largest compute 2535 load 0.039068 is 13.0% of average load 0.300587 LDB: Average compute 0.011360 is 3.8% of average load 0.300587 LDB: TIME 70039.9 LOAD: AVG 0.300587 MAX 0.32162 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70039.9 LOAD: AVG 0.300587 MAX 0.32162 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70039.9 LOAD: AVG 0.300587 MAX 0.318524 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70039.9 LDB: =============== DONE WITH MIGRATION ================ 70039.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 48994500 -171.391 -110.025 99.1074 -110.025 -354.459 2.96243 99.1074 2.96243 60.0825 GPRESSURE: 48994500 -239.965 -196.834 137.534 -253.912 -170.696 128.495 125.155 33.2606 30.3771 PRESSAVG: 48994500 -76.9477 39.6523 -29.4466 39.6523 69.4633 4.75792 -29.4466 4.75792 6.73424 GPRESSAVG: 48994500 -77.4748 36.0677 -28.8333 39.0941 68.1246 4.8578 -28.5142 4.83614 7.29179 TIMING: 48994500 CPU: 70041.2, 0.00893465/step Wall: 70041.2, 0.00893465/step, 2.4955 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48994500 1836.0361 10309.6334 6825.6367 90.3298 -67801.3691 -749.3041 0.0000 0.0000 21668.6620 -27820.3752 306.2108 -49489.0372 -27648.1811 307.1581 -155.2558 -126.7611 309547.4124 -0.2500 -0.6861 WRITING COORDINATES TO DCD FILE AT STEP 48995000 WRITING COORDINATES TO RESTART FILE AT STEP 48995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 48995000 -368.658 -144.112 174.17 -144.112 340.869 432.377 174.17 432.377 220.351 GPRESSURE: 48995000 -329.252 -173.251 91.4394 -236.118 389.335 276.588 148.016 113.92 152.919 PRESSAVG: 48995000 -60.2892 6.49946 -38.2357 6.49946 47.4043 -35.4406 -38.2357 -35.4406 4.68169 GPRESSAVG: 48995000 -62.2168 8.56083 -37.5485 5.85992 48.5043 -35.7906 -39.7098 -36.6975 5.07917 TIMING: 48995000 CPU: 70045.7, 0.00899944/step Wall: 70045.7, 0.00899944/step, 2.51234 hours remaining, 3769.523438 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: 48995000 1827.5217 10298.4342 6847.5014 75.5254 -68054.1376 -531.6133 0.0000 0.0000 21776.3033 -27760.4649 307.7319 -49536.7682 -27584.5290 308.3311 64.1870 71.0004 308659.7686 -2.7344 -2.8778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48995000 PRESSURE: 48995500 -185.654 410.094 -497.43 410.094 -292.384 76.622 -497.43 76.622 649.793 GPRESSURE: 48995500 -163.123 345.253 -439.725 224.529 -245.156 123.733 -472.105 -56.292 678.834 PRESSAVG: 48995500 51.6902 56.0638 -12.5744 56.0638 -7.44701 0.322355 -12.5744 0.322355 13.8294 GPRESSAVG: 48995500 52.3058 57.1726 -8.82627 57.6469 -6.95319 1.34564 -13.1427 2.09978 13.2228 TIMING: 48995500 CPU: 70050.2, 0.00893174/step Wall: 70050.2, 0.00893174/step, 2.4922 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48995500 1783.7921 10187.9762 6876.0993 90.9872 -67783.5498 -632.4479 0.0000 0.0000 21853.3738 -27623.7690 308.8211 -49477.1428 -27447.0513 309.1251 57.2517 90.1849 308339.5294 19.3575 19.5251 LDB: ============= START OF LOAD BALANCING ============== 70053.9 LDB: ============== END OF LOAD BALANCING =============== 70053.9 LDB: =============== DONE WITH MIGRATION ================ 70053.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70054.2 LDB: Largest compute 280 load 0.040164 is 13.3% of average load 0.300873 LDB: Average compute 0.011388 is 3.8% of average load 0.300873 LDB: TIME 70054.2 LOAD: AVG 0.300873 MAX 0.322965 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70054.3 LOAD: AVG 0.300873 MAX 0.322965 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70054.3 LOAD: AVG 0.300873 MAX 0.318743 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70054.3 LDB: =============== DONE WITH MIGRATION ================ 70054.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 48996000 -118.63 -190.918 -481.505 -190.918 58.8568 360.784 -481.505 360.784 -538.294 GPRESSURE: 48996000 -18.3953 50.6793 -525.37 -251.38 31.1445 391.586 -177.951 19.5853 -508.694 PRESSAVG: 48996000 1.1078 60.774 1.1262 60.774 29.0783 10.1672 1.1262 10.1672 -13.2861 GPRESSAVG: 48996000 -0.0804651 61.4618 -1.73316 60.843 30.1759 9.80273 0.35316 8.47705 -11.9325 TIMING: 48996000 CPU: 70054.6, 0.00894464/step Wall: 70054.6, 0.00894464/step, 2.49456 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48996000 1871.1782 10291.8366 6827.2188 78.5545 -67814.3061 -610.6586 0.0000 0.0000 21974.4645 -27381.7122 310.5323 -49356.1767 -27207.7334 309.6353 -199.3556 -165.3151 310200.8594 5.6334 6.0543 PRESSURE: 48996500 -52.9123 100.416 157.439 100.416 -0.197741 146.29 157.439 146.29 129.309 GPRESSURE: 48996500 -9.01183 202.975 18.3055 197.67 -18.9193 41.7259 240.74 212.796 170.747 PRESSAVG: 48996500 -11.2959 -10.1375 29.4299 -10.1375 49.5848 31.4054 29.4299 31.4054 24.4772 GPRESSAVG: 48996500 -11.7569 -10.913 30.3309 -11.3007 50.8937 31.3394 31.1556 31.3069 24.8951 TIMING: 48996500 CPU: 70059.1, 0.00886003/step Wall: 70059.1, 0.00886003/step, 2.46973 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48996500 1866.0686 10346.1748 6867.7810 82.6285 -68017.4682 -558.6358 0.0000 0.0000 22027.0774 -27386.3737 311.2758 -49413.4511 -27206.2684 309.6665 25.3995 47.6052 309221.4064 20.9220 21.3439 PRESSURE: 48997000 196.271 -88.8421 -11.7948 -88.8421 360.434 -374.783 -11.7948 -374.783 -340.504 GPRESSURE: 48997000 326.288 -249.709 -78.0452 -64.8417 374.678 -298.331 -38.9821 -174.825 -389.074 PRESSAVG: 48997000 -25.4201 -19.0369 65.062 -19.0369 -12.5104 37.4573 65.062 37.4573 -7.19789 GPRESSAVG: 48997000 -23.044 -19.0518 64.4837 -21.3677 -11.8838 37.6284 65.1782 35.8921 -7.51295 TIMING: 48997000 CPU: 70063.5, 0.00894401/step Wall: 70063.5, 0.00894401/step, 2.4919 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48997000 1839.6911 10395.9010 6867.2163 89.8263 -67746.6204 -585.5008 0.0000 0.0000 21994.6352 -27144.8512 310.8173 -49139.4864 -26967.2029 310.2399 72.0667 103.9639 310082.4340 -15.0428 -14.1469 LDB: ============= START OF LOAD BALANCING ============== 70068.1 LDB: ============== END OF LOAD BALANCING =============== 70068.1 LDB: =============== DONE WITH MIGRATION ================ 70068.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70068.5 LDB: Largest compute 280 load 0.041619 is 13.9% of average load 0.299493 LDB: Average compute 0.011332 is 3.8% of average load 0.299493 LDB: TIME 70068.5 LOAD: AVG 0.299493 MAX 0.322292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70068.5 LOAD: AVG 0.299493 MAX 0.322292 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70068.5 LOAD: AVG 0.299493 MAX 0.317035 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70068.5 LDB: =============== DONE WITH MIGRATION ================ 70068.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 48997500 177.366 54.2567 347.833 54.2567 241.365 -150.452 347.833 -150.452 -113.101 GPRESSURE: 48997500 7.90592 185.063 228.689 38.7005 261.804 -96.2585 202.911 -183.235 127.223 PRESSAVG: 48997500 -3.84641 -78.0386 34.1555 -78.0386 -9.76042 56.2666 34.1555 56.2666 -3.21236 GPRESSAVG: 48997500 -5.77811 -76.5478 33.9547 -76.0123 -9.20027 56.916 34.9399 58.1563 -3.39601 TIMING: 48997500 CPU: 70068, 0.0088775/step Wall: 70068, 0.00887751/step, 2.47214 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48997500 1866.8918 10309.1352 6847.6947 88.9816 -67656.0375 -778.9674 0.0000 0.0000 22130.9359 -27191.3657 312.7434 -49322.3016 -27025.9766 311.4374 101.8768 132.3108 310836.5550 -5.6064 -6.1248 PRESSURE: 48998000 380.288 246.066 400.533 246.066 60.7913 49.2153 400.533 49.2153 -489.747 GPRESSURE: 48998000 225.972 254.879 425.184 175.093 168.322 255.8 371.601 -10.2649 -391.735 PRESSAVG: 48998000 83.1982 29.2638 56.6789 29.2638 -65.7279 5.9485 56.6789 5.9485 13.2719 GPRESSAVG: 48998000 82.9936 27.7604 56.4177 29.4392 -64.9676 5.73549 56.9129 5.76467 14.2048 TIMING: 48998000 CPU: 70072.4, 0.00895956/step Wall: 70072.4, 0.00895956/step, 2.49374 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48998000 1902.7099 10382.7394 6857.2162 83.6082 -67887.2821 -539.5208 0.0000 0.0000 21942.3447 -27258.1846 310.0784 -49200.5293 -27085.3650 310.5370 -16.2225 0.8527 309740.8113 10.2474 10.7436 PRESSURE: 48998500 -689.207 148.104 -166.191 148.104 403.057 -336.181 -166.191 -336.181 219.206 GPRESSURE: 48998500 -594.137 116.1 -190.462 168.197 413.676 -306.892 -67.375 -11.9574 199.035 PRESSAVG: 48998500 -0.102478 100.653 63.4468 100.653 -22.5679 -57.9848 63.4468 -57.9848 16.2949 GPRESSAVG: 48998500 1.31756 103.396 64.503 100.368 -23.5988 -56.6514 62.7522 -58.671 15.0244 TIMING: 48998500 CPU: 70076.9, 0.00881896/step Wall: 70076.9, 0.00881896/step, 2.45339 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48998500 1884.4418 10359.6597 6873.1647 81.8239 -67706.8257 -667.7162 0.0000 0.0000 22053.2242 -27122.2276 311.6452 -49175.4518 -26953.8312 310.8902 -22.3147 6.1916 309604.2361 -2.1252 -2.4189 LDB: ============= START OF LOAD BALANCING ============== 70082.3 LDB: ============== END OF LOAD BALANCING =============== 70082.3 LDB: =============== DONE WITH MIGRATION ================ 70082.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70082.7 LDB: Largest compute 111 load 0.040925 is 13.6% of average load 0.300453 LDB: Average compute 0.011408 is 3.8% of average load 0.300453 LDB: TIME 70082.7 LOAD: AVG 0.300453 MAX 0.322235 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70082.7 LOAD: AVG 0.300453 MAX 0.322235 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70082.7 LOAD: AVG 0.300453 MAX 0.317898 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70082.7 LDB: =============== DONE WITH MIGRATION ================ 70082.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 48999000 497.105 100.725 -50.0626 100.725 825.478 -317.076 -50.0626 -317.076 606.556 GPRESSURE: 48999000 484.172 131.681 -200.976 -83.0565 734.92 -296.818 176.306 -352.642 767.147 PRESSAVG: 48999000 47.0656 51.9396 -21.1389 51.9396 -21.1378 -81.6745 -21.1389 -81.6745 28.7217 GPRESSAVG: 48999000 45.7017 49.5103 -20.9654 52.2282 -19.4889 -84.5056 -20.0265 -82.4253 30.2604 TIMING: 48999000 CPU: 70081.3, 0.00889915/step Wall: 70081.3, 0.00889915/step, 2.47446 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48999000 1860.1753 10300.5705 6838.7047 79.7997 -67857.9120 -539.3962 0.0000 0.0000 22258.8072 -27059.2508 314.5504 -49318.0579 -26879.6159 311.1855 643.0466 662.0797 308981.5947 18.2165 18.8244 PRESSURE: 48999500 -57.5036 -20.0137 172.677 -20.0137 912.323 -311.41 172.677 -311.41 814.811 GPRESSURE: 48999500 109.422 -93.7362 2.23698 -93.1618 765.141 -334.349 122.261 -435.244 811.504 PRESSAVG: 48999500 -4.04984 68.119 8.14697 68.119 36.355 -27.2876 8.14697 -27.2876 4.35191 GPRESSAVG: 48999500 -2.33733 66.3511 5.86135 70.1374 36.68 -27.4686 9.02991 -24.539 2.33698 TIMING: 48999500 CPU: 70085.7, 0.00885221/step Wall: 70085.7, 0.00885221/step, 2.46018 hours remaining, 3769.523438 MB of memory in use. ENERGY: 48999500 1820.5947 10296.8689 6907.5172 83.9862 -68002.3541 -535.6516 0.0000 0.0000 22230.7335 -27198.3053 314.1537 -49429.0388 -27029.0773 311.2244 556.5437 562.0221 308865.2317 12.2190 12.2265 WRITING COORDINATES TO DCD FILE AT STEP 49000000 WRITING COORDINATES TO RESTART FILE AT STEP 49000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49000000 559.747 108.89 -231.958 108.89 536.915 15.9287 -231.958 15.9287 -29.7533 GPRESSURE: 49000000 592.846 35.1994 -129.87 94.3788 377.102 -19.2896 -364.044 -20.9993 143.535 PRESSAVG: 49000000 25.946 89.6585 -26.4152 89.6585 -63.1643 36.7879 -26.4152 36.7879 14.1677 GPRESSAVG: 49000000 28.4797 92.1866 -28.9013 90.6601 -63.4014 36.6759 -23.8177 38.8354 13.8518 TIMING: 49000000 CPU: 70090.2, 0.00889466/step Wall: 70090.2, 0.00889466/step, 2.47074 hours remaining, 3769.523438 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: 49000000 1846.3906 10337.9589 6894.6518 78.3567 -67739.5567 -585.1912 0.0000 0.0000 22010.5121 -27156.8778 311.0417 -49167.3898 -26985.2377 310.6307 355.6363 371.1609 310504.0311 -7.6835 -7.0233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000000 PRESSURE: 49000500 -179.973 450.992 -326.682 450.992 -19.2044 -155.955 -326.682 -155.955 -0.932086 GPRESSURE: 49000500 -105.772 468.592 -369.149 416.609 -19.1743 -227.397 -69.2499 -85.9674 -71.9783 PRESSAVG: 49000500 -38.5274 61.5628 -43.9706 61.5628 4.32 23.2379 -43.9706 23.2379 -18.4419 GPRESSAVG: 49000500 -36.9638 60.468 -41.2099 60.7748 7.75996 22.0687 -44.9779 21.5129 -20.0238 TIMING: 49000500 CPU: 70094.6, 0.00884459/step Wall: 70094.6, 0.00884459/step, 2.4556 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49000500 1868.3596 10396.0146 6863.2799 77.5112 -67941.8076 -618.4264 0.0000 0.0000 22152.6755 -27202.3932 313.0506 -49355.0686 -27036.7818 310.8161 -66.7031 -65.6416 309745.4893 -17.5498 -16.4092 LDB: ============= START OF LOAD BALANCING ============== 70096.5 LDB: ============== END OF LOAD BALANCING =============== 70096.5 LDB: =============== DONE WITH MIGRATION ================ 70096.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70096.9 LDB: Largest compute 280 load 0.040857 is 13.6% of average load 0.301038 LDB: Average compute 0.011398 is 3.8% of average load 0.301038 LDB: TIME 70096.9 LOAD: AVG 0.301038 MAX 0.334863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70096.9 LOAD: AVG 0.301038 MAX 0.334863 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70096.9 LOAD: AVG 0.301038 MAX 0.318417 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70096.9 LDB: =============== DONE WITH MIGRATION ================ 70096.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49001000 253.935 -86.1719 -50.8711 -86.1719 254.307 70.2938 -50.8711 70.2938 24.6604 GPRESSURE: 49001000 92.3308 -113.532 -188.566 -34.7553 283.869 111.078 77.5163 28.7085 193.011 PRESSAVG: 49001000 9.9858 105.819 -55.3082 105.819 -6.23086 63.3663 -55.3082 63.3663 -1.77677 GPRESSAVG: 49001000 8.64487 105.415 -53.8584 106.075 -6.20468 62.3619 -56.0682 59.6065 0.225272 TIMING: 49001000 CPU: 70099, 0.00884588/step Wall: 70099, 0.00884588/step, 2.45473 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49001000 1838.6779 10473.5750 6890.1568 75.8138 -68044.0561 -536.9048 0.0000 0.0000 21897.0261 -27405.7111 309.4379 -49302.7372 -27241.2869 310.1609 177.6342 189.7373 310592.6116 0.6594 0.8885 PRESSURE: 49001500 288.102 -246.434 355.574 -246.434 325.566 -439.869 355.574 -439.869 -403.518 GPRESSURE: 49001500 308.404 -358.586 191.958 -208.867 272.013 -437.464 263.715 -429.523 -289.406 PRESSAVG: 49001500 37.8694 -30.5276 -25.311 -30.5276 -8.57438 5.95746 -25.311 5.95746 -13.8116 GPRESSAVG: 49001500 38.9404 -29.8802 -26.6058 -31.2084 -8.58191 4.80018 -22.9416 5.84292 -11.5059 TIMING: 49001500 CPU: 70103.5, 0.00889228/step Wall: 70103.5, 0.00889228/step, 2.46637 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49001500 1904.9549 10347.8312 6860.5168 81.0175 -67941.0942 -484.6154 0.0000 0.0000 22105.7345 -27125.6547 312.3873 -49231.3892 -26950.5905 310.7605 70.0499 97.0033 310245.7208 5.1611 6.2842 PRESSURE: 49002000 -161.536 -614.708 -66.5844 -614.708 -181.412 79.4189 -66.5844 79.4189 -364.821 GPRESSURE: 49002000 -199.412 -520.131 -193.864 -491.245 -177.899 114.056 152.32 -39.4787 -332.931 PRESSAVG: 49002000 29.4411 -7.96169 72.8977 -7.96169 -66.6392 18.1521 72.8977 18.1521 -0.0606607 GPRESSAVG: 49002000 28.6377 -7.77175 75.2927 -6.28292 -65.1867 19.0666 73.568 19.6725 0.466322 TIMING: 49002000 CPU: 70107.9, 0.00887373/step Wall: 70107.9, 0.00887373/step, 2.45999 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49002000 1866.6366 10385.0547 6832.9434 85.4611 -67358.5458 -991.7129 0.0000 0.0000 21953.3230 -27226.8399 310.2335 -49180.1630 -27054.0462 310.4294 -235.9230 -236.7470 309942.5259 -12.4196 -12.0275 LDB: ============= START OF LOAD BALANCING ============== 70110.7 LDB: ============== END OF LOAD BALANCING =============== 70110.7 LDB: =============== DONE WITH MIGRATION ================ 70110.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70111.1 LDB: Largest compute 2530 load 0.039539 is 13.2% of average load 0.299169 LDB: Average compute 0.011343 is 3.8% of average load 0.299169 LDB: TIME 70111.1 LOAD: AVG 0.299169 MAX 0.318958 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70111.1 LOAD: AVG 0.299169 MAX 0.318958 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70111.1 LOAD: AVG 0.299169 MAX 0.317058 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70111.1 LDB: =============== DONE WITH MIGRATION ================ 70111.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49002500 -551.382 333.98 714.281 333.98 -305.31 109.476 714.281 109.476 -456.388 GPRESSURE: 49002500 -442.294 179.114 716.302 432.47 -289.598 79.4687 539.412 -0.931938 -467.157 PRESSAVG: 49002500 27.1802 -26.3661 0.0900672 -26.3661 -78.7347 -5.91974 0.0900673 -5.91974 -2.25218 GPRESSAVG: 49002500 26.8549 -24.4551 1.19717 -26.5799 -79.5497 -7.38121 0.177819 -4.69576 -3.37158 TIMING: 49002500 CPU: 70112.3, 0.00887161/step Wall: 70112.3, 0.00887161/step, 2.45818 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49002500 1889.9906 10194.3318 6919.6238 86.0720 -67568.9001 -743.5850 0.0000 0.0000 22155.2546 -27067.2122 313.0871 -49222.4668 -26887.2490 310.8837 -437.6934 -399.6828 309766.5764 -17.9355 -18.6888 PRESSURE: 49003000 -375.354 -188.784 512.738 -188.784 -328.521 236.604 512.738 236.604 -396.791 GPRESSURE: 49003000 -462.44 -142.27 516.685 -28.9921 -84.9166 374.817 347.449 191.371 -573.357 PRESSAVG: 49003000 92.1589 -21.2178 27.0904 -21.2178 -36.5692 -0.324434 27.0904 -0.324434 37.0635 GPRESSAVG: 49003000 90.9553 -22.5435 30.0589 -19.3742 -36.3107 0.61303 26.262 -0.0444641 38.3664 TIMING: 49003000 CPU: 70116.8, 0.00887662/step Wall: 70116.8, 0.00887662/step, 2.45833 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49003000 1873.8213 10410.1886 6905.3955 79.9499 -67470.8465 -795.8882 0.0000 0.0000 21870.8281 -27126.5512 309.0677 -48997.3793 -26955.5524 310.4423 -366.8884 -373.5711 311231.3640 30.8844 31.0037 PRESSURE: 49003500 299.231 -3.96945 -28.4189 -3.96945 -155.251 182.061 -28.4189 182.061 -139.687 GPRESSURE: 49003500 318.138 48.2002 160.637 88.6308 -174.557 67.365 -16.3721 326.839 13.0981 PRESSAVG: 49003500 90.2426 32.3992 14.2334 32.3992 -50.175 -5.63995 14.2334 -5.63995 -14.6358 GPRESSAVG: 49003500 90.3983 33.5863 16.3467 29.5638 -49.7225 -6.69128 13.5875 -6.30281 -14.7147 TIMING: 49003500 CPU: 70121.3, 0.00896683/step Wall: 70121.3, 0.00896683/step, 2.48207 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49003500 1816.0833 10224.1462 6904.6836 93.7195 -67424.0783 -775.3905 0.0000 0.0000 21980.2208 -27180.6155 310.6136 -49160.8363 -27005.5143 310.4033 1.4311 52.2265 311157.9902 8.4773 8.6537 LDB: ============= START OF LOAD BALANCING ============== 70125 LDB: ============== END OF LOAD BALANCING =============== 70125 LDB: =============== DONE WITH MIGRATION ================ 70125 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70125.3 LDB: Largest compute 109 load 0.039756 is 13.3% of average load 0.299782 LDB: Average compute 0.011352 is 3.8% of average load 0.299782 LDB: TIME 70125.3 LOAD: AVG 0.299782 MAX 0.321159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70125.3 LOAD: AVG 0.299782 MAX 0.321159 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70125.3 LOAD: AVG 0.299782 MAX 0.31683 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70125.3 LDB: =============== DONE WITH MIGRATION ================ 70125.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49004000 164.187 -162.966 55.4869 -162.966 23.4763 309.166 55.4869 309.166 -459.388 GPRESSURE: 49004000 190.84 -17.2246 93.4685 -7.48563 65.6858 253.398 225.158 284.127 -394.304 PRESSAVG: 49004000 10.8882 61.8338 6.32917 61.8338 3.69318 14.7902 6.32917 14.7902 -13.862 GPRESSAVG: 49004000 11.7395 60.5355 5.1945 60.1599 2.77557 18.4813 7.86173 15.8511 -13.2083 TIMING: 49004000 CPU: 70125.7, 0.0089261/step Wall: 70125.7, 0.0089261/step, 2.46956 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49004000 1909.0684 10189.8183 6919.4080 79.8421 -67647.5441 -705.7656 0.0000 0.0000 22195.7323 -27059.4406 313.6591 -49255.1729 -26885.4353 310.4257 -90.5747 -45.9260 311078.9811 0.2398 0.4356 PRESSURE: 49004500 458.117 211.088 -83.6879 211.088 -7.59712 282.759 -83.6879 282.759 451.602 GPRESSURE: 49004500 502.711 108.772 143.936 370.75 71.2384 350.038 24.9455 169.646 308.841 PRESSAVG: 49004500 14.7139 -22.932 33.0042 -22.932 17.1239 -40.152 33.0042 -40.152 -2.6864 GPRESSAVG: 49004500 12.9417 -25.0686 32.8053 -24.1229 20.1133 -40.5225 32.9218 -41.672 -3.50496 TIMING: 49004500 CPU: 70130.2, 0.00893938/step Wall: 70130.2, 0.00893938/step, 2.47199 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49004500 1909.2741 10426.2705 6877.4022 83.5718 -68063.9068 -376.9858 0.0000 0.0000 21833.1720 -27311.2019 308.5356 -49144.3739 -27138.3386 310.4357 300.7075 294.2632 310742.9549 9.7171 9.8500 WRITING COORDINATES TO DCD FILE AT STEP 49005000 WRITING COORDINATES TO RESTART FILE AT STEP 49005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49005000 -111.682 383.369 -16.902 383.369 -253.521 -248.456 -16.902 -248.456 -34.9514 GPRESSURE: 49005000 -51.4932 172.553 -23.2018 360.67 -308.695 -300.494 27.328 -209.804 -10.6568 PRESSAVG: 49005000 -9.17883 39.0982 -74.2563 39.0982 11.0266 -80.0119 -74.2563 -80.0119 -5.78786 GPRESSAVG: 49005000 -9.41995 38.3774 -73.2674 39.6946 11.0541 -78.3345 -73.6859 -78.3397 -3.21029 TIMING: 49005000 CPU: 70134.7, 0.0089379/step Wall: 70134.7, 0.00893791/step, 2.47034 hours remaining, 3769.523438 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: 49005000 1854.2247 10204.7720 6879.0555 83.7662 -67852.4117 -600.2151 0.0000 0.0000 21855.6749 -27575.1335 308.8536 -49430.8084 -27405.6845 309.5098 -133.3847 -123.6150 310596.2658 -1.3134 -0.5254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49005000 LDB: ============= START OF LOAD BALANCING ============== 70139.3 LDB: ============== END OF LOAD BALANCING =============== 70139.3 LDB: =============== DONE WITH MIGRATION ================ 70139.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70139.6 LDB: Largest compute 124 load 0.038357 is 12.8% of average load 0.299557 LDB: Average compute 0.011293 is 3.8% of average load 0.299557 LDB: TIME 70139.6 LOAD: AVG 0.299557 MAX 0.322111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70139.6 LOAD: AVG 0.299557 MAX 0.322111 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70139.6 LOAD: AVG 0.299557 MAX 0.317318 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70139.7 LDB: =============== DONE WITH MIGRATION ================ 70139.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49005500 -838.697 -57.9993 30.6858 -57.9993 -120.441 416.074 30.6858 416.074 201.109 GPRESSURE: 49005500 -660.3 133.534 43.3629 -92.6771 -183.703 459.953 -3.35685 287.756 98.6278 PRESSAVG: 49005500 -11.264 -30.5447 -20.7618 -30.5447 -8.91313 22.7202 -20.7618 22.7202 -7.48831 GPRESSAVG: 49005500 -11.9016 -31.1096 -21.6965 -32.2178 -7.85463 23.4862 -20.382 19.9038 -8.81059 TIMING: 49005500 CPU: 70139.1, 0.00893045/step Wall: 70139.1, 0.00893045/step, 2.46704 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49005500 1825.7463 10418.2899 6873.7083 79.0157 -67574.4334 -741.7682 0.0000 0.0000 21807.0586 -27312.3829 308.1666 -49119.4414 -27139.8179 308.9810 -252.6764 -248.4584 313548.4003 -9.2218 -9.5223 PRESSURE: 49006000 -22.8528 -68.6598 -68.3616 -68.6598 -115.073 359.503 -68.3616 359.503 524.064 GPRESSURE: 49006000 -107.435 -241.481 -54.0591 2.51013 -84.144 315.51 -308.917 305.98 584.451 PRESSAVG: 49006000 30.7393 -26.8871 -18.4485 -26.8871 -39.6105 -1.35794 -18.4485 -1.35794 25.7558 GPRESSAVG: 49006000 32.7789 -27.3967 -17.078 -24.0377 -39.0044 -3.18787 -19.695 -0.981816 25.8375 TIMING: 49006000 CPU: 70143.6, 0.00893196/step Wall: 70143.6, 0.00893196/step, 2.46621 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49006000 1869.1480 10409.9547 6882.9487 80.0350 -67700.2509 -659.2352 0.0000 0.0000 22056.8644 -27060.5352 311.6967 -49117.3997 -26884.8849 310.9006 128.7127 130.9572 310832.5904 5.6282 6.5373 PRESSURE: 49006500 428.373 -239.558 20.5949 -239.558 -652.66 -172.744 20.5949 -172.744 173.415 GPRESSURE: 49006500 476.052 -219.219 108.888 -303.019 -636.269 -47.4802 46.2291 -411.804 152.206 PRESSAVG: 49006500 43.8536 1.69748 -59.4584 1.69748 -71.4696 -21.8992 -59.4584 -21.8992 -34.8308 GPRESSAVG: 49006500 43.7362 1.35022 -59.6146 2.40344 -71.138 -22.4935 -59.3114 -22.5426 -35.1325 TIMING: 49006500 CPU: 70148.1, 0.00894038/step Wall: 70148.1, 0.00894038/step, 2.4673 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49006500 1861.3740 10502.8768 6903.5232 82.9263 -67588.2275 -535.6307 0.0000 0.0000 21951.6007 -26821.5571 310.2092 -48773.1578 -26649.4539 312.4758 -16.9576 -2.6706 312839.9410 -20.8156 -20.8448 LDB: ============= START OF LOAD BALANCING ============== 70153.6 LDB: ============== END OF LOAD BALANCING =============== 70153.6 LDB: =============== DONE WITH MIGRATION ================ 70153.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70153.9 LDB: Largest compute 280 load 0.041848 is 13.9% of average load 0.300062 LDB: Average compute 0.011365 is 3.8% of average load 0.300062 LDB: TIME 70153.9 LOAD: AVG 0.300062 MAX 0.328474 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70153.9 LOAD: AVG 0.300062 MAX 0.328474 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70153.9 LOAD: AVG 0.300062 MAX 0.31719 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70153.9 LDB: =============== DONE WITH MIGRATION ================ 70153.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49007000 -318.349 230.905 318.169 230.905 -482.036 368.535 318.169 368.535 -490.491 GPRESSURE: 49007000 -430.69 22.4764 368.178 270.475 -425.909 424.222 389.8 420.004 -363.684 PRESSAVG: 49007000 18.9962 -12.8423 -27.0826 -12.8423 4.15167 45.1879 -27.0826 45.1879 -12.5406 GPRESSAVG: 49007000 18.1126 -13.7812 -27.0842 -11.809 4.04936 43.323 -25.5317 45.7083 -11.7348 TIMING: 49007000 CPU: 70152.5, 0.00889226/step Wall: 70152.5, 0.00889225/step, 2.45278 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49007000 1891.5269 10448.1492 6881.4402 81.6472 -67573.2458 -804.8276 0.0000 0.0000 22041.1764 -27034.1335 311.4750 -49075.3099 -26850.2232 312.5122 -430.2922 -406.7607 312009.2346 3.5358 3.4757 PRESSURE: 49007500 -528.818 232.498 49.9751 232.498 -150.361 -151.982 49.9751 -151.982 -302.276 GPRESSURE: 49007500 -450.887 97.6259 216.409 308.922 -166.733 -226.302 -98.7312 -157.292 -321.955 PRESSAVG: 49007500 -19.0324 16.4272 -11.4654 16.4272 3.10442 22.455 -11.4654 22.455 1.23399 GPRESSAVG: 49007500 -17.7571 16.3272 -10.8301 15.8933 1.29776 21.2109 -13.4671 21.1791 -0.454023 TIMING: 49007500 CPU: 70157, 0.00888185/step Wall: 70157, 0.00888185/step, 2.44868 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49007500 1887.1377 10305.1774 6902.4159 88.5027 -67678.9190 -771.4672 0.0000 0.0000 22000.4578 -27266.6948 310.8996 -49267.1525 -27100.2663 311.6216 -327.1518 -313.1917 310680.0834 -4.8980 -5.6378 PRESSURE: 49008000 234.682 -149.598 -107.863 -149.598 267.423 127.014 -107.863 127.014 -355.872 GPRESSURE: 49008000 138.707 -167.297 -162.523 -287.173 337.786 174.877 -47.0512 135.136 -329.911 PRESSAVG: 49008000 41.2629 37.6054 -53.6417 37.6054 -73.3334 -30.1614 -53.6417 -30.1614 -25.5417 GPRESSAVG: 49008000 39.4125 37.8605 -52.2899 36.573 -72.2266 -29.3942 -54.4267 -30.0175 -26.5473 TIMING: 49008000 CPU: 70161.4, 0.00882372/step Wall: 70161.4, 0.00882372/step, 2.43142 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49008000 1876.7778 10372.8459 6841.5353 95.8126 -67904.3232 -612.5942 0.0000 0.0000 21828.4952 -27501.4504 308.4695 -49329.9457 -27335.8765 309.7988 48.7441 48.8606 309460.1659 -19.2041 -19.7871 PRESSURE: 49008500 22.0775 214.613 75.808 214.613 -338.493 108.29 75.808 108.29 -952.638 GPRESSURE: 49008500 9.10537 333.905 53.9543 138.97 -382.628 220.136 -30.5589 318.171 -861.799 PRESSAVG: 49008500 -15.2072 -31.4559 -19.6331 -31.4559 41.0667 64.6542 -19.6331 64.6542 -15.1655 GPRESSAVG: 49008500 -14.7623 -32.3348 -18.314 -30.3205 39.6702 63.4354 -19.4727 66.4836 -16.395 TIMING: 49008500 CPU: 70165.8, 0.00886856/step Wall: 70165.8, 0.00886856/step, 2.44255 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49008500 1895.1331 10318.9162 6835.9854 76.5384 -67769.5641 -767.5002 0.0000 0.0000 21966.3918 -27444.0994 310.4182 -49410.4912 -27265.0038 309.9220 -423.0179 -411.7741 309157.2921 3.5647 2.8376 LDB: ============= START OF LOAD BALANCING ============== 70167.7 LDB: ============== END OF LOAD BALANCING =============== 70167.7 LDB: =============== DONE WITH MIGRATION ================ 70167.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70168.1 LDB: Largest compute 280 load 0.041353 is 13.8% of average load 0.300186 LDB: Average compute 0.011400 is 3.8% of average load 0.300186 LDB: TIME 70168.1 LOAD: AVG 0.300186 MAX 0.321803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70168.1 LOAD: AVG 0.300186 MAX 0.321803 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70168.1 LOAD: AVG 0.300186 MAX 0.317946 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70168.1 LDB: =============== DONE WITH MIGRATION ================ 70168.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49009000 -895.484 130.712 -196.279 130.712 -800.307 -121.619 -196.279 -121.619 37.8462 GPRESSURE: 49009000 -736.549 -3.03234 -61.2966 178.405 -759.806 -19.6712 -258.379 117.441 -83.4626 PRESSAVG: 49009000 30.2586 28.628 -78.7662 28.628 -28.317 -10.8294 -78.7662 -10.8294 16.4982 GPRESSAVG: 49009000 30.4387 25.7026 -78.7162 29.7367 -26.4077 -11.6841 -79.4956 -11.4798 17.0265 TIMING: 49009000 CPU: 70170.2, 0.00888903/step Wall: 70170.2, 0.00888903/step, 2.44695 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49009000 1865.7705 10404.6204 6855.9472 75.3154 -67565.7669 -971.1693 0.0000 0.0000 21898.6676 -27436.6151 309.4611 -49335.2827 -27265.7664 310.3348 -552.6482 -526.6059 308858.6410 6.1466 7.0192 PRESSURE: 49009500 334.657 168.177 5.68446 168.177 305.475 -81.0545 5.68446 -81.0545 88.6568 GPRESSURE: 49009500 197.88 295.661 -91.3112 58.036 407.016 100.114 -249.057 -263.781 157.35 PRESSAVG: 49009500 -3.05766 14.3603 -76.7111 14.3603 -37.6359 64.0107 -76.7111 64.0107 -15.4906 GPRESSAVG: 49009500 -0.75601 14.178 -79.5534 12.7248 -38.9434 63.565 -75.3524 64.9697 -16.9006 TIMING: 49009500 CPU: 70174.7, 0.00888693/step Wall: 70174.7, 0.00888693/step, 2.44514 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49009500 1881.9215 10306.1823 6859.0116 90.3392 -68005.7702 -427.3015 0.0000 0.0000 21987.6502 -27307.9668 310.7186 -49295.6170 -27128.3676 310.4193 242.9295 254.0820 309928.5914 -18.7281 -18.8667 WRITING COORDINATES TO DCD FILE AT STEP 49010000 WRITING COORDINATES TO RESTART FILE AT STEP 49010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49010000 -317.895 12.8441 87.9407 12.8441 -175.315 2.10231 87.9407 2.10231 105.931 GPRESSURE: 49010000 -163.734 -83.284 98.8766 130.623 -145.197 -89.9953 22.9478 -111.418 43.3604 PRESSAVG: 49010000 55.2516 60.4475 -27.7789 60.4475 -16.8752 50.3962 -27.7789 50.3962 -10.5315 GPRESSAVG: 49010000 54.7538 63.142 -28.042 59.7924 -17.0303 51.0761 -28.5515 51.514 -9.32821 TIMING: 49010000 CPU: 70179.2, 0.00899611/step Wall: 70179.2, 0.00899611/step, 2.47393 hours remaining, 3769.523438 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: 49010000 1898.7864 10327.6399 6834.6891 87.1266 -68039.9540 -516.4259 0.0000 0.0000 21901.8529 -27506.2851 309.5061 -49408.1380 -27338.3550 309.9996 -129.0932 -88.5236 310479.1170 9.2816 9.4651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49010000 LDB: ============= START OF LOAD BALANCING ============== 70182 LDB: ============== END OF LOAD BALANCING =============== 70182 LDB: =============== DONE WITH MIGRATION ================ 70182 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70182.4 LDB: Largest compute 280 load 0.041259 is 13.7% of average load 0.300701 LDB: Average compute 0.011373 is 3.8% of average load 0.300701 LDB: TIME 70182.4 LOAD: AVG 0.300701 MAX 0.329051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70182.4 LOAD: AVG 0.300701 MAX 0.329051 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70182.4 LOAD: AVG 0.300701 MAX 0.317368 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70182.4 LDB: =============== DONE WITH MIGRATION ================ 70182.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49010500 184.625 35.6541 342.955 35.6541 -309.185 -247.64 342.955 -247.64 -384.112 GPRESSURE: 49010500 301.661 208.835 399.36 -50.6484 -383.761 -143.862 336.545 -225.952 -343.747 PRESSAVG: 49010500 32.0735 3.08457 -25.7952 3.08457 -25.7773 25.9499 -25.7952 25.9499 22.9856 GPRESSAVG: 49010500 31.7821 2.71808 -25.5179 4.36367 -26.7081 23.9763 -28.0979 27.2257 22.5082 TIMING: 49010500 CPU: 70183.7, 0.00894095/step Wall: 70183.7, 0.00894095/step, 2.45752 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49010500 1880.1232 10479.3408 6868.6190 75.4585 -67627.7894 -741.1363 0.0000 0.0000 21895.9507 -27169.4334 309.4227 -49065.3842 -27005.0867 310.8437 -169.5573 -141.9491 309400.9376 9.7606 9.1941 PRESSURE: 49011000 -249.363 37.1526 -196.764 37.1526 257.267 -27.8417 -196.764 -27.8417 624.258 GPRESSURE: 49011000 -82.403 -9.54145 -221.124 185.312 287.304 -70.9266 -55.7929 52.4772 531.876 PRESSAVG: 49011000 88.8574 70.4034 -30.5297 70.4034 -50.1312 26.2171 -30.5297 26.2171 -27.6332 GPRESSAVG: 49011000 87.1176 72.1647 -33.2728 68.8159 -49.1222 27.7489 -29.3285 24.5241 -27.4267 TIMING: 49011000 CPU: 70188.1, 0.00889004/step Wall: 70188.1, 0.00889004/step, 2.44229 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49011000 1864.7066 10386.9288 6848.7277 81.1554 -67726.7223 -652.5485 0.0000 0.0000 21894.2955 -27303.4568 309.3993 -49197.7522 -27134.2329 311.3688 210.7209 245.5922 311109.1264 3.6977 3.5229 PRESSURE: 49011500 80.2731 -206.619 -146.918 -206.619 -869.592 363.597 -146.918 363.597 113.925 GPRESSURE: 49011500 20.5182 -150.165 -236.278 -165.115 -732.816 583.283 -72.8368 343.027 102.395 PRESSAVG: 49011500 36.0203 -52.7633 18.2453 -52.7633 37.2318 -4.2853 18.2453 -4.2853 -4.1116 GPRESSAVG: 49011500 37.5672 -53.0924 18.9375 -53.277 37.5954 -4.85282 19.1398 -4.04946 -4.17657 TIMING: 49011500 CPU: 70192.5, 0.00889675/step Wall: 70192.5, 0.00889675/step, 2.4429 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49011500 1902.3333 10452.6664 6845.9586 98.7895 -68162.2020 -528.6044 0.0000 0.0000 22096.1284 -27294.9301 312.2515 -49391.0586 -27130.1542 310.9939 -225.1313 -203.3009 310032.3737 23.0468 23.6620 LDB: ============= START OF LOAD BALANCING ============== 70196.3 LDB: ============== END OF LOAD BALANCING =============== 70196.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70196.3 LDB: ============= START OF LOAD BALANCING ============== 70196.6 LDB: Largest compute 280 load 0.039418 is 13.1% of average load 0.301340 LDB: Average compute 0.011395 is 3.8% of average load 0.301340 LDB: TIME 70196.6 LOAD: AVG 0.30134 MAX 0.329364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70196.6 LOAD: AVG 0.30134 MAX 0.329364 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70196.6 LOAD: AVG 0.30134 MAX 0.319098 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70196.6 LDB: =============== DONE WITH MIGRATION ================ 70196.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49012000 -303.463 -240.046 454.203 -240.046 -105.706 -293.271 454.203 -293.271 -485.941 GPRESSURE: 49012000 -429.414 -122.226 398.59 -447.747 -74.5293 -281.45 467.724 -267.249 -428.65 PRESSAVG: 49012000 15.308 -15.4591 11.7263 -15.4591 17.0862 -30.638 11.7263 -30.638 8.79186 GPRESSAVG: 49012000 14.9353 -15.3847 11.7432 -14.877 18.5012 -31.2647 10.593 -30.9796 9.68094 TIMING: 49012000 CPU: 70197, 0.00892222/step Wall: 70197, 0.00892222/step, 2.44865 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49012000 1842.1766 10281.5955 6834.8325 80.1023 -67899.7219 -696.2439 0.0000 0.0000 22024.8865 -27532.3724 311.2448 -49557.2590 -27352.0897 310.2473 -298.3698 -310.8643 310084.7738 13.7287 14.3725 PRESSURE: 49012500 -499.964 471.313 90.3821 471.313 146.693 26.7473 90.3821 26.7473 40.8283 GPRESSURE: 49012500 -260.654 462.515 37.0296 254.395 -10.3071 -75.1682 67.0916 -17.8818 25.4541 PRESSAVG: 49012500 81.0343 49.5124 34.8159 49.5124 -83.1374 -88.0456 34.8159 -88.0456 -13.103 GPRESSAVG: 49012500 79.2189 48.8333 36.4925 48.0524 -83.8861 -89.3047 35.3412 -89.158 -12.2528 TIMING: 49012500 CPU: 70201.4, 0.00885981/step Wall: 70201.4, 0.00885981/step, 2.4303 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49012500 1907.0117 10271.4702 6805.5530 93.9305 -67929.3125 -688.3514 0.0000 0.0000 21951.8235 -27587.8750 310.2123 -49539.6985 -27413.0976 309.0013 -104.1473 -81.8357 310073.8674 -5.0687 -5.6400 PRESSURE: 49013000 -38.3608 765.133 -133.643 765.133 420.972 16.4918 -133.643 16.4918 788.807 GPRESSURE: 49013000 115.662 556.214 -91.5004 547.633 303.387 188.906 187.312 145.144 849.42 PRESSAVG: 49013000 47.6074 100.103 7.45803 100.103 -78.4125 -44.3047 7.45803 -44.3047 10.8415 GPRESSAVG: 49013000 45.5281 102.68 6.7427 100.245 -80.1776 -42.2748 7.54537 -44.326 11.5782 TIMING: 49013000 CPU: 70205.9, 0.008822/step Wall: 70205.9, 0.008822/step, 2.4187 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49013000 1825.4524 10251.5373 6911.0528 89.6331 -67847.1891 -564.7448 0.0000 0.0000 22014.0863 -27320.1722 311.0922 -49334.2584 -27144.1854 309.0595 390.4727 422.8232 309787.9173 -6.6545 -7.6904 LDB: ============= START OF LOAD BALANCING ============== 70210.4 LDB: ============== END OF LOAD BALANCING =============== 70210.4 LDB: =============== DONE WITH MIGRATION ================ 70210.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70210.8 LDB: Largest compute 280 load 0.041089 is 13.7% of average load 0.300001 LDB: Average compute 0.011342 is 3.8% of average load 0.300001 LDB: TIME 70210.8 LOAD: AVG 0.300001 MAX 0.318523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70210.8 LOAD: AVG 0.300001 MAX 0.318523 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70210.8 LOAD: AVG 0.300001 MAX 0.317205 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70210.8 LDB: =============== DONE WITH MIGRATION ================ 70210.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49013500 -95.9632 -358.872 -286.933 -358.872 -8.88062 196.188 -286.933 196.188 -199.385 GPRESSURE: 49013500 -65.7429 -354.201 -350.284 -405.905 54.3378 87.2736 -221.351 157.238 -211.953 PRESSAVG: 49013500 83.761 0.191951 49.3637 0.191951 -96.2619 -45.3905 49.3637 -45.3905 0.454089 GPRESSAVG: 49013500 84.8076 1.46586 49.8291 -1.41829 -96.2362 -44.0188 48.1937 -42.6612 -1.52434 TIMING: 49013500 CPU: 70210.3, 0.00888766/step Wall: 70210.3, 0.00888766/step, 2.43547 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49013500 1870.5644 10419.1599 6854.6472 76.4216 -67838.0810 -632.9495 0.0000 0.0000 21919.3442 -27330.8932 309.7533 -49250.2374 -27156.3551 310.3474 -101.4096 -74.4526 310951.3491 -4.0156 -4.3177 PRESSURE: 49014000 -90.4708 -90.7962 -6.07295 -90.7962 -56.4075 158.272 -6.07295 158.272 -244.183 GPRESSURE: 49014000 -250.638 -188.72 123.248 -151.615 32.6944 260.507 -26.0223 -82.4699 -93.2373 PRESSAVG: 49014000 41.2401 -32.6012 -9.8786 -32.6012 -63.7412 14.5181 -9.8786 14.5181 -3.52666 GPRESSAVG: 49014000 41.1439 -33.0107 -10.6693 -32.7909 -65.2021 16.5123 -11.4524 12.7184 -2.78278 TIMING: 49014000 CPU: 70214.7, 0.00884191/step Wall: 70214.7, 0.00884191/step, 2.4217 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49014000 1883.4885 10367.9589 6787.9527 89.7835 -67659.9164 -659.7795 0.0000 0.0000 22006.1440 -27184.3684 310.9799 -49190.5124 -27012.3336 310.1130 -130.3538 -103.7270 310177.2750 -8.6759 -8.9470 PRESSURE: 49014500 175.883 185.397 -110.956 185.397 324.747 372.893 -110.956 372.893 -15.768 GPRESSURE: 49014500 209.632 248.908 54.9394 358.673 242.176 370.184 -306.104 334.981 84.4539 PRESSAVG: 49014500 -10.2871 23.5133 -60.9668 23.5133 -75.2043 27.5052 -60.9668 27.5052 -13.0497 GPRESSAVG: 49014500 -11.0613 22.3775 -61.0638 24.9232 -76.2519 26.3513 -60.3205 27.2912 -12.3149 TIMING: 49014500 CPU: 70219.1, 0.00882622/step Wall: 70219.1, 0.00882622/step, 2.41618 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49014500 1877.1459 10426.7132 6912.7508 74.2437 -67643.8589 -734.4474 0.0000 0.0000 21924.4470 -27163.0056 309.8254 -49087.4526 -26993.8786 311.6071 161.6206 178.7539 311506.7400 -32.8470 -33.2094 LDB: ============= START OF LOAD BALANCING ============== 70224.6 LDB: ============== END OF LOAD BALANCING =============== 70224.6 LDB: =============== DONE WITH MIGRATION ================ 70224.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70225 LDB: Largest compute 280 load 0.043411 is 14.4% of average load 0.300485 LDB: Average compute 0.011337 is 3.8% of average load 0.300485 LDB: TIME 70225 LOAD: AVG 0.300485 MAX 0.327112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70225 LOAD: AVG 0.300485 MAX 0.327112 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70225 LOAD: AVG 0.300485 MAX 0.318481 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70225 LDB: =============== DONE WITH MIGRATION ================ 70225 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49015000 WRITING COORDINATES TO RESTART FILE AT STEP 49015000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49015000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49015000 12.4846 22.6782 -40.0463 22.6782 -191.538 327.017 -40.0463 327.017 -197.983 GPRESSURE: 49015000 -40.5413 -160.46 -40.0074 -212.898 -326.102 376.335 38.6745 256.308 -95.0391 PRESSAVG: 49015000 37.6411 -11.4461 -56.5427 -11.4461 -33.0944 56.5695 -56.5427 56.5695 6.87493 GPRESSAVG: 49015000 38.5546 -10.6865 -54.7833 -11.2472 -32.2607 56.9401 -55.3361 55.6804 5.61278 TIMING: 49015000 CPU: 70223.6, 0.00887699/step Wall: 70223.6, 0.00887699/step, 2.42884 hours remaining, 3769.523438 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: 49015000 1809.1549 10378.1733 6858.7742 78.7316 -67935.7778 -550.0640 0.0000 0.0000 21915.2163 -27445.7915 309.6950 -49361.0078 -27274.8187 309.4356 -125.6787 -153.8942 311050.1283 3.8072 3.9689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49015000 PRESSURE: 49015500 -369.793 418.429 19.0764 418.429 186.086 90.3399 19.0764 90.3399 -230.614 GPRESSURE: 49015500 -116.042 408.492 30.4996 411.483 135.185 280.648 -20.5653 -56.507 -412.565 PRESSAVG: 49015500 54.4672 -69.2636 2.02938 -69.2636 -37.5722 12.0754 2.02938 12.0754 30.8702 GPRESSAVG: 49015500 54.4217 -70.9082 1.85933 -68.8834 -38.9992 13.2769 3.48729 11.0273 30.7206 TIMING: 49015500 CPU: 70228, 0.00884605/step Wall: 70228, 0.00884605/step, 2.41915 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49015500 1912.6040 10316.7425 6880.6769 80.9205 -67821.5920 -654.6748 0.0000 0.0000 21816.9698 -27468.3532 308.3066 -49285.3229 -27300.1711 309.1915 -138.1070 -131.1403 310700.3866 15.9218 15.3810 PRESSURE: 49016000 0.800423 -61.3442 10.1449 -61.3442 82.0354 185.566 10.1449 185.566 -493.58 GPRESSURE: 49016000 80.9591 218.628 86.7576 -45.4563 122.494 271.852 135.909 133.988 -484.627 PRESSAVG: 49016000 -26.0768 -12.7595 -12.5094 -12.7595 -16.1517 17.1327 -12.5094 17.1327 -11.9573 GPRESSAVG: 49016000 -24.2696 -15.1199 -15.7309 -13.7668 -15.8749 16.3076 -12.9962 18.3756 -12.7462 TIMING: 49016000 CPU: 70232.4, 0.00888371/step Wall: 70232.4, 0.00888371/step, 2.42821 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49016000 1836.0465 10427.0009 6901.9130 76.5646 -67796.0010 -806.5407 0.0000 0.0000 21868.8992 -27492.1175 309.0405 -49361.0167 -27328.2795 308.6505 -136.9148 -93.7247 310621.2298 -18.0619 -17.6303 PRESSURE: 49016500 -916.283 122.506 -119.298 122.506 -283.147 166.159 -119.298 166.159 -166.081 GPRESSURE: 49016500 -691.723 63.0525 -99.2664 -91.8238 -331.87 111.553 -88.5348 219.976 -267.224 PRESSAVG: 49016500 -0.122892 4.57581 30.811 4.57581 19.2595 3.23435 30.811 3.23435 10.9829 GPRESSAVG: 49016500 -0.831023 3.89059 32.6471 5.4146 20.4349 1.41723 30.8586 6.14172 9.58515 TIMING: 49016500 CPU: 70236.9, 0.00888902/step Wall: 70236.9, 0.00888903/step, 2.42843 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49016500 1898.5608 10336.0555 6850.5023 95.2287 -67813.5426 -577.5686 0.0000 0.0000 21855.2437 -27355.5202 308.8475 -49210.7639 -27190.8486 309.7305 -455.1705 -430.2721 312314.5948 10.0399 9.7297 LDB: ============= START OF LOAD BALANCING ============== 70238.8 LDB: ============== END OF LOAD BALANCING =============== 70238.8 LDB: =============== DONE WITH MIGRATION ================ 70238.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70239.2 LDB: Largest compute 280 load 0.039099 is 13.1% of average load 0.298279 LDB: Average compute 0.011296 is 3.8% of average load 0.298279 LDB: TIME 70239.2 LOAD: AVG 0.298279 MAX 0.329633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70239.2 LOAD: AVG 0.298279 MAX 0.329633 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70239.2 LOAD: AVG 0.298279 MAX 0.315267 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70239.2 LDB: =============== DONE WITH MIGRATION ================ 70239.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49017000 -235.492 -62.5959 -100.663 -62.5959 -121.862 129.155 -100.663 129.155 -778.706 GPRESSURE: 49017000 -360.118 -207.124 11.0615 -9.81368 -102.14 374.591 -45.076 -40.201 -619.313 PRESSAVG: 49017000 20.8126 -1.15443 36.1553 -1.15443 -37.9815 -8.35157 36.1553 -8.35157 -21.1288 GPRESSAVG: 49017000 21.4504 0.14547 35.1184 -1.09912 -37.7941 -7.46393 36.6852 -12.0062 -19.5026 TIMING: 49017000 CPU: 70241.3, 0.00891792/step Wall: 70241.3, 0.00891792/step, 2.43509 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49017000 1880.4429 10402.2393 6896.7895 84.9714 -67593.1876 -852.0661 0.0000 0.0000 21797.7590 -27383.0517 308.0351 -49180.8107 -27214.3599 309.3654 -378.6864 -360.5234 310178.3810 -12.7659 -11.9488 PRESSURE: 49017500 -428.687 -244.17 450.892 -244.17 -186.821 50.3428 450.892 50.3428 -291.927 GPRESSURE: 49017500 -351.566 -218.411 409.99 -289.276 -302.313 116.281 352.62 -167.176 -178.803 PRESSAVG: 49017500 -43.9236 -35.7027 -50.386 -35.7027 -9.6838 -31.804 -50.386 -31.804 27.998 GPRESSAVG: 49017500 -43.55 -35.1286 -50.0962 -34.9888 -12.172 -32.2687 -50.758 -29.547 27.102 TIMING: 49017500 CPU: 70245.8, 0.00890335/step Wall: 70245.8, 0.00890335/step, 2.42987 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49017500 1891.5953 10333.9800 6861.9213 86.6548 -67708.2424 -696.9541 0.0000 0.0000 21957.1576 -27273.8873 310.2877 -49231.0449 -27108.4932 310.5394 -302.4782 -277.5605 311332.6613 -8.5365 -9.5400 PRESSURE: 49018000 -24.8467 105.88 150.174 105.88 -176.634 351.724 150.174 351.724 -107.411 GPRESSURE: 49018000 74.5125 0.863522 84.725 103.445 -174.556 193.749 131.555 441.605 -104.944 PRESSAVG: 49018000 25.5874 -23.1266 -19.9317 -23.1266 -23.0453 -4.47835 -19.9317 -4.47835 0.669874 GPRESSAVG: 49018000 26.1957 -23.3395 -19.9359 -23.2805 -21.5578 -4.81467 -21.3907 -5.06204 1.6629 TIMING: 49018000 CPU: 70250.2, 0.00886586/step Wall: 70250.2, 0.00886586/step, 2.41841 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49018000 1888.2320 10401.8141 6863.9619 92.0858 -67756.2356 -747.2630 0.0000 0.0000 22190.9528 -27066.4521 313.5916 -49257.4049 -26892.1419 310.3916 -102.9638 -68.3292 309794.5126 1.0707 2.1002 LDB: ============= START OF LOAD BALANCING ============== 70253 LDB: ============== END OF LOAD BALANCING =============== 70253 LDB: =============== DONE WITH MIGRATION ================ 70253.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70253.4 LDB: Largest compute 280 load 0.040628 is 13.5% of average load 0.300299 LDB: Average compute 0.011376 is 3.8% of average load 0.300299 LDB: TIME 70253.4 LOAD: AVG 0.300299 MAX 0.324299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70253.4 LOAD: AVG 0.300299 MAX 0.324299 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70253.4 LOAD: AVG 0.300299 MAX 0.318297 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70253.4 LDB: =============== DONE WITH MIGRATION ================ 70253.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49018500 1036.72 -181.849 -261.949 -181.849 -158.792 -265.831 -261.949 -265.831 174.144 GPRESSURE: 49018500 964.786 60.489 -288.03 -360.66 -75.7553 -239.043 -303.736 -329.348 339.046 PRESSAVG: 49018500 -10.049 66.9719 -89.6944 66.9719 20.4295 -28.241 -89.6944 -28.241 7.65855 GPRESSAVG: 49018500 -10.8878 65.5293 -90.7266 65.6519 20.3182 -28.5852 -91.5871 -28.9472 8.99257 TIMING: 49018500 CPU: 70254.7, 0.00890573/step Wall: 70254.7, 0.00890573/step, 2.42805 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49018500 1834.8546 10339.8949 6870.6045 79.8887 -67642.9489 -501.8593 0.0000 0.0000 21979.5379 -27040.0274 310.6039 -49019.5654 -26877.9589 311.5391 350.6916 409.3590 310474.8028 6.0130 6.1410 PRESSURE: 49019000 -5.00452 242.535 -267.041 242.535 -47.4355 -88.0647 -267.041 -88.0647 180.116 GPRESSURE: 49019000 63.6182 388.972 -146.042 372.682 76.4144 -104.085 -131.642 -152.292 106.288 PRESSAVG: 49019000 46.9808 31.1286 -60.4979 31.1286 -29.774 -18.3974 -60.4979 -18.3974 12.2794 GPRESSAVG: 49019000 47.157 33.2249 -62.2044 33.4152 -30.3918 -19.1235 -60.3737 -19.4225 11.9743 TIMING: 49019000 CPU: 70259.1, 0.00881902/step Wall: 70259.1, 0.00881902/step, 2.40318 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49019000 1871.6075 10329.4941 6844.8775 91.4014 -67571.7244 -655.4315 0.0000 0.0000 21960.2603 -27129.5150 310.3315 -49089.7752 -26956.4383 310.9271 42.5588 82.1069 310935.2709 9.8287 9.5798 PRESSURE: 49019500 -518.44 -130.308 -223.663 -130.308 -309.352 -117.146 -223.663 -117.146 282.669 GPRESSURE: 49019500 -465.967 -96.3819 -372.898 -181.395 -206.546 -241.419 -236.475 -28.9502 166.507 PRESSAVG: 49019500 -14.1787 4.12476 -5.7742 4.12476 30.2323 21.884 -5.7742 21.884 4.93071 GPRESSAVG: 49019500 -13.8984 2.6111 -6.39652 4.92741 30.3468 21.4077 -6.91206 22.4474 4.54869 TIMING: 49019500 CPU: 70263.5, 0.00882696/step Wall: 70263.5, 0.00882696/step, 2.40412 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49019500 1878.1333 10399.8115 6845.2350 81.3433 -67455.8940 -833.2509 0.0000 0.0000 21920.9821 -27163.6397 309.7765 -49084.6218 -26987.9280 310.5027 -181.7078 -168.6686 311462.0063 6.9948 6.9990 LDB: ============= START OF LOAD BALANCING ============== 70267.2 LDB: ============== END OF LOAD BALANCING =============== 70267.2 LDB: =============== DONE WITH MIGRATION ================ 70267.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70267.6 LDB: Largest compute 936 load 0.038316 is 12.7% of average load 0.300703 LDB: Average compute 0.011375 is 3.8% of average load 0.300703 LDB: TIME 70267.6 LOAD: AVG 0.300703 MAX 0.328121 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70267.6 LOAD: AVG 0.300703 MAX 0.328121 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70267.6 LOAD: AVG 0.300703 MAX 0.3182 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70267.6 LDB: =============== DONE WITH MIGRATION ================ 70267.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49020000 WRITING COORDINATES TO RESTART FILE AT STEP 49020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49020000 -36.6898 -738.346 -394.788 -738.346 -33.9102 462.033 -394.788 462.033 -124.026 GPRESSURE: 49020000 69.2262 -662.141 -342.504 -427.732 18.9046 559.97 -394.322 377.26 -272.836 PRESSAVG: 49020000 5.81659 -15.4934 -90.7842 -15.4934 76.7879 28.7008 -90.7842 28.7008 -1.24621 GPRESSAVG: 49020000 4.18595 -15.1776 -90.5374 -17.8159 76.4021 28.1215 -90.0856 28.5582 0.28969 TIMING: 49020000 CPU: 70267.9, 0.00888554/step Wall: 70267.9, 0.00888554/step, 2.41884 hours remaining, 3769.523438 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: 49020000 1883.0218 10223.9184 6873.9838 86.9862 -67904.7798 -533.4726 0.0000 0.0000 21838.5618 -27531.7804 308.6117 -49370.3422 -27353.8029 309.4529 -64.8754 -61.5683 311139.1780 27.1194 26.9592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49020000 PRESSURE: 49020500 502.925 -19.6871 -205.013 -19.6871 4.99326 -305.028 -205.013 -305.028 -447.79 GPRESSURE: 49020500 603.158 127.353 -195.509 -228.756 -108.333 -350.769 -92.1274 -198.753 -352.799 PRESSAVG: 49020500 4.37754 -0.491488 -81.9975 -0.491488 26.0051 7.19378 -81.9975 7.19378 10.7103 GPRESSAVG: 49020500 4.65629 -2.31404 -81.6574 0.602868 26.2344 8.05414 -82.1556 5.2545 9.54849 TIMING: 49020500 CPU: 70272.3, 0.00881973/step Wall: 70272.3, 0.00881973/step, 2.3997 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49020500 1885.6649 10516.0442 6857.1743 81.7108 -67406.1258 -895.7290 0.0000 0.0000 21721.2662 -27239.9943 306.9542 -48961.2605 -27074.1242 309.9646 20.0429 47.3420 311482.7008 13.6976 13.4797 PRESSURE: 49021000 -141.527 -420.653 111.073 -420.653 -160.357 1.31397 111.073 1.31397 -436.113 GPRESSURE: 49021000 -136.615 -271.797 118.357 -489.398 -134.758 -254.243 33.622 -83.5091 -409.76 PRESSAVG: 49021000 -37.3556 -40.2018 -89.9927 -40.2018 33.6826 -16.8372 -89.9927 -16.8372 -15.0048 GPRESSAVG: 49021000 -37.858 -36.9544 -91.7313 -40.547 33.3724 -16.4169 -87.7426 -15.8349 -15.2951 TIMING: 49021000 CPU: 70276.8, 0.00888333/step Wall: 70276.8, 0.00888333/step, 2.41577 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49021000 1945.1369 10449.0820 6796.6349 79.3376 -67639.1090 -664.9173 0.0000 0.0000 22071.3116 -26962.5233 311.9008 -49033.8348 -26797.4226 311.3070 -245.9989 -227.0442 312504.9247 -6.2259 -6.5936 LDB: ============= START OF LOAD BALANCING ============== 70281.4 LDB: ============== END OF LOAD BALANCING =============== 70281.4 LDB: =============== DONE WITH MIGRATION ================ 70281.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70281.8 LDB: Largest compute 280 load 0.040854 is 13.6% of average load 0.300991 LDB: Average compute 0.011351 is 3.8% of average load 0.300991 LDB: TIME 70281.8 LOAD: AVG 0.300991 MAX 0.333843 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70281.8 LOAD: AVG 0.300991 MAX 0.333843 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70281.8 LOAD: AVG 0.300991 MAX 0.318332 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70281.8 LDB: =============== DONE WITH MIGRATION ================ 70281.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49021500 -88.3886 53.4751 243.654 53.4751 -279.958 -75.6351 243.654 -75.6351 -254.432 GPRESSURE: 49021500 -72.2844 145.08 137.776 -17.8594 -336.894 -153.44 194.522 39.1059 -149.606 PRESSAVG: 49021500 -12.0585 27.1442 -3.11854 27.1442 -2.17475 -51.8275 -3.11854 -51.8275 -30.1302 GPRESSAVG: 49021500 -11.9677 26.4764 -1.57768 28.5708 -4.59357 -52.6186 -4.39989 -50.7093 -27.5762 TIMING: 49021500 CPU: 70281.2, 0.00887443/step Wall: 70281.2, 0.00887443/step, 2.41212 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49021500 1867.2725 10534.7333 6857.0140 81.6473 -67723.0575 -550.9562 0.0000 0.0000 22041.1894 -26892.1572 311.4752 -48933.3466 -26729.0378 310.7751 -207.5929 -186.2617 310918.2721 -14.7878 -14.7125 PRESSURE: 49022000 -104.803 -351.887 331.814 -351.887 -314.167 10.6141 331.814 10.6141 772.239 GPRESSURE: 49022000 -58.6789 -411.958 251.35 -105.271 -364.611 45.7774 499.912 -72.0961 789.868 PRESSAVG: 49022000 -30.48 -28.9418 35.7909 -28.9418 25.3837 17.3015 35.7909 17.3015 -10.9992 GPRESSAVG: 49022000 -31.5059 -25.7359 34.301 -28.4765 25.3852 16.3671 33.9961 18.833 -11.1416 TIMING: 49022000 CPU: 70285.6, 0.00881265/step Wall: 70285.6, 0.00881265/step, 2.3941 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49022000 1929.5633 10305.8707 6853.2494 79.1595 -67892.2019 -377.1746 0.0000 0.0000 22024.0825 -27077.4510 311.2334 -49101.5335 -26898.9168 312.4129 117.7564 122.1928 311708.1195 -5.3651 -5.7541 PRESSURE: 49022500 255.338 -263.018 490.518 -263.018 189.194 -645.942 490.518 -645.942 -229.633 GPRESSURE: 49022500 205.458 -172.928 393.228 -359.702 266.322 -708.71 318.763 -548.653 -202.413 PRESSAVG: 49022500 -25.6601 17.1403 2.01402 17.1403 -29.4722 -37.6178 2.01402 -37.6178 -0.123992 GPRESSAVG: 49022500 -24.8259 18.5751 2.00663 17.3445 -28.6384 -37.1702 3.38998 -36.9412 -0.0444554 TIMING: 49022500 CPU: 70290.1, 0.00890127/step Wall: 70290.1, 0.00890127/step, 2.41694 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49022500 1943.4567 10236.3064 6864.7249 78.9996 -67791.5826 -514.1413 0.0000 0.0000 22061.4623 -27120.7740 311.7617 -49182.2363 -26949.7708 310.8065 71.6328 89.7891 310994.4659 -18.4188 -17.8363 LDB: ============= START OF LOAD BALANCING ============== 70295.6 LDB: ============== END OF LOAD BALANCING =============== 70295.6 LDB: =============== DONE WITH MIGRATION ================ 70295.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70295.9 LDB: Largest compute 121 load 0.042526 is 14.2% of average load 0.299585 LDB: Average compute 0.011350 is 3.8% of average load 0.299585 LDB: TIME 70295.9 LOAD: AVG 0.299585 MAX 0.32017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70296 LOAD: AVG 0.299585 MAX 0.32017 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70296 LOAD: AVG 0.299585 MAX 0.317001 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70296 LDB: =============== DONE WITH MIGRATION ================ 70296 Info: useSync: 1 useProxySync: 0 PRESSURE: 49023000 160.682 179.442 213.814 179.442 -142.886 -234.379 213.814 -234.379 173.611 GPRESSURE: 49023000 191.842 144.287 90.4741 83.3337 -122.184 -193.608 270.633 -315.922 135.733 PRESSAVG: 49023000 55.906 8.65083 -14.3201 8.65083 -35.4447 30.3021 -14.3201 30.3021 -19.8921 GPRESSAVG: 49023000 56.4298 8.06336 -13.1741 9.31895 -36.8126 31.4492 -14.0695 30.1152 -19.9145 TIMING: 49023000 CPU: 70294.5, 0.00892276/step Wall: 70294.5, 0.00892276/step, 2.42154 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49023000 1842.1398 10265.0463 6854.2522 87.0916 -67944.2278 -466.6921 0.0000 0.0000 21988.6726 -27373.7174 310.7330 -49362.3900 -27192.4404 310.4008 63.8023 68.4638 311554.3205 0.1897 -0.0991 PRESSURE: 49023500 -576.091 65.7138 -31.3014 65.7138 -806.554 -136.939 -31.3014 -136.939 -522.181 GPRESSURE: 49023500 -528.205 123 -77.1568 -14.244 -696.723 -146.818 -147.901 104.959 -593.946 PRESSAVG: 49023500 -11.4592 -39.0752 -50.6787 -39.0752 7.74383 51.2994 -50.6787 51.2994 -25.0197 GPRESSAVG: 49023500 -12.4405 -38.9663 -50.3294 -37.4468 8.16997 52.0752 -50.7159 50.8715 -25.2485 TIMING: 49023500 CPU: 70298.9, 0.00876811/step Wall: 70298.9, 0.00876811/step, 2.37835 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49023500 1851.5162 10362.5783 6813.0076 70.3268 -67743.8741 -654.4748 0.0000 0.0000 21964.4608 -27336.4592 310.3909 -49300.9200 -27159.9068 309.4095 -634.9422 -606.2911 312508.6502 -9.5784 -9.8397 PRESSURE: 49024000 -387.298 -35.5765 206.272 -35.5765 -413.463 -170.68 206.272 -170.68 -701.953 GPRESSURE: 49024000 -388.2 78.726 242.685 -213.624 -380.577 -407.775 327.097 -248.652 -679.745 PRESSAVG: 49024000 34.8213 -38.0376 -45.538 -38.0376 -53.5344 64.6298 -45.538 64.6298 -24.9578 GPRESSAVG: 49024000 33.4776 -38.1005 -44.4829 -35.8517 -55.2973 62.7658 -45.5834 67.2041 -24.1517 TIMING: 49024000 CPU: 70303.3, 0.00880544/step Wall: 70303.3, 0.00880544/step, 2.38725 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49024000 1807.1827 10359.0600 6795.5043 83.9914 -67696.9225 -706.3134 0.0000 0.0000 21994.0289 -27363.4685 310.8087 -49357.4974 -27189.3445 309.6821 -500.9045 -482.8408 311672.6767 -14.5570 -15.3238 PRESSURE: 49024500 -341.547 -179.855 -368.912 -179.855 -962.091 -24.849 -368.912 -24.849 313.199 GPRESSURE: 49024500 -351.56 -184.6 -416.59 -144.721 -820.067 135.064 -317.991 -21.692 251.273 PRESSAVG: 49024500 7.9594 -1.70635 17.877 -1.70635 -46.2521 -6.71496 17.877 -6.71496 2.30995 GPRESSAVG: 49024500 6.85919 -1.35398 17.0998 -1.15547 -47.9036 -5.19883 16.4393 -6.9597 0.661061 TIMING: 49024500 CPU: 70307.8, 0.00886624/step Wall: 70307.8, 0.00886624/step, 2.4025 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49024500 1897.5328 10229.4940 6861.2367 66.0397 -67440.1295 -885.2431 0.0000 0.0000 21814.5571 -27456.5123 308.2725 -49271.0695 -27279.6043 308.1955 -330.1463 -306.7848 311163.0066 -11.9942 -13.4611 LDB: ============= START OF LOAD BALANCING ============== 70309.7 LDB: ============== END OF LOAD BALANCING =============== 70309.7 LDB: =============== DONE WITH MIGRATION ================ 70309.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70310.1 LDB: Largest compute 2450 load 0.039271 is 13.1% of average load 0.300177 LDB: Average compute 0.011354 is 3.8% of average load 0.300177 LDB: TIME 70310.1 LOAD: AVG 0.300177 MAX 0.326383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70310.1 LOAD: AVG 0.300177 MAX 0.326383 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70310.1 LOAD: AVG 0.300177 MAX 0.317598 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70310.1 LDB: =============== DONE WITH MIGRATION ================ 70310.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49025000 WRITING COORDINATES TO RESTART FILE AT STEP 49025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49025000 -30.0585 -34.7974 -535.602 -34.7974 -41.366 13.5864 -535.602 13.5864 -252.334 GPRESSURE: 49025000 134.205 -166.489 -426.959 -81.6919 -106.737 201.008 -593.993 47.8862 -337.18 PRESSAVG: 49025000 70.9545 14.2075 -37.8654 14.2075 -25.0232 14.0964 -37.8654 14.0964 4.39108 GPRESSAVG: 49025000 71.8388 14.095 -37.7085 11.7057 -26.0825 14.9052 -39.3045 14.3959 2.32092 TIMING: 49025000 CPU: 70312.2, 0.00892649/step Wall: 70312.2, 0.00892649/step, 2.41759 hours remaining, 3769.523438 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: 49025000 1857.8842 10396.2606 6823.1318 85.2068 -67495.9300 -810.6609 0.0000 0.0000 21799.9326 -27344.1749 308.0659 -49144.1075 -27172.6738 309.4351 -107.9196 -103.2374 311538.4458 16.7741 16.0257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49025000 PRESSURE: 49025500 -455.21 -199.277 -62.0997 -199.277 -327.323 74.5377 -62.0997 74.5377 32.4935 GPRESSURE: 49025500 -411.825 -144.071 -131.696 -451.639 -331.99 24.0558 87.9718 90.2295 1.39938 PRESSAVG: 49025500 24.4113 -30.9131 -58.1884 -30.9131 -8.76189 66.4682 -58.1884 66.4682 7.07201 GPRESSAVG: 49025500 22.2472 -33.175 -56.6713 -31.7471 -7.72239 64.0426 -55.0209 65.3189 7.30012 TIMING: 49025500 CPU: 70316.7, 0.00887421/step Wall: 70316.7, 0.00887421/step, 2.4022 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49025500 1927.9952 10367.7067 6846.9962 80.2311 -67797.0885 -762.4253 0.0000 0.0000 22033.2093 -27303.3753 311.3624 -49336.5846 -27128.0989 310.6128 -250.0129 -247.4716 309276.8689 7.5738 7.2750 PRESSURE: 49026000 -179.828 -528.311 10.7473 -528.311 547.495 375.723 10.7473 375.723 82.2392 GPRESSURE: 49026000 -92.5428 -468.475 7.44719 -395.352 535.288 245.086 -62.4194 334.791 58.7295 PRESSAVG: 49026000 41.2277 -30.3284 -7.63366 -30.3284 8.30643 31.8564 -7.63366 31.8564 -4.23591 GPRESSAVG: 49026000 41.8834 -30.1762 -8.57398 -31.1654 8.35738 32.837 -7.52476 30.0241 -5.60827 TIMING: 49026000 CPU: 70321.1, 0.00888775/step Wall: 70321.1, 0.00888775/step, 2.40463 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49026000 1824.3853 10510.7438 6840.3190 95.2839 -68034.3801 -599.1294 0.0000 0.0000 21838.6342 -27524.1433 308.6128 -49362.7775 -27361.3013 309.6877 149.9688 167.1581 310063.0076 15.0994 14.8775 LDB: ============= START OF LOAD BALANCING ============== 70323.9 LDB: ============== END OF LOAD BALANCING =============== 70323.9 LDB: =============== DONE WITH MIGRATION ================ 70323.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70324.3 LDB: Largest compute 958 load 0.041345 is 13.8% of average load 0.300069 LDB: Average compute 0.011381 is 3.8% of average load 0.300069 LDB: TIME 70324.3 LOAD: AVG 0.300069 MAX 0.326107 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70324.3 LOAD: AVG 0.300069 MAX 0.326107 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70324.3 LOAD: AVG 0.300069 MAX 0.316871 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70324.3 LDB: =============== DONE WITH MIGRATION ================ 70324.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49026500 469.099 -407.389 328.981 -407.389 -106.261 277.964 328.981 277.964 -138.092 GPRESSURE: 49026500 439.922 -493.738 285.42 -501.644 -140.503 361.314 238.154 61.723 -27.4271 PRESSAVG: 49026500 -65.6439 47.3698 -67.9045 47.3698 116.987 49.0024 -67.9045 49.0024 7.44997 GPRESSAVG: 49026500 -65.475 48.6052 -69.4504 47.3126 118.857 47.0971 -67.0554 47.2158 7.69419 TIMING: 49026500 CPU: 70325.6, 0.00892769/step Wall: 70325.6, 0.00892769/step, 2.4142 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49026500 1893.3405 10315.4963 6842.7113 83.6220 -68003.9850 -540.8470 0.0000 0.0000 22031.2353 -27378.4266 311.3345 -49409.6618 -27205.5702 310.2257 74.9152 90.6640 310327.1293 19.5977 20.3589 PRESSURE: 49027000 -446.686 -394.894 -24.2194 -394.894 261.436 -175.159 -24.2194 -175.159 301.801 GPRESSURE: 49027000 -373.368 -391.74 -17.1382 -348.667 227.766 -125.048 76.5976 -193.423 347.429 PRESSAVG: 49027000 -0.872044 -34.0962 -12.2899 -34.0962 34.7933 34.9187 -12.2899 34.9187 19.7652 GPRESSAVG: 49027000 -0.0268774 -34.0743 -9.50782 -35.7699 32.997 33.7299 -11.9854 35.86 19.8405 TIMING: 49027000 CPU: 70330, 0.00889345/step Wall: 70330, 0.00889345/step, 2.4037 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49027000 1846.2957 10357.9264 6892.4896 83.5503 -68003.5877 -609.1423 0.0000 0.0000 21998.3301 -27434.1380 310.8695 -49432.4682 -27264.3708 309.3703 38.8504 67.2757 310381.5001 17.8955 17.6036 PRESSURE: 49027500 -538.633 -205.751 -13.2197 -205.751 270.315 223.484 -13.2197 223.484 -305.261 GPRESSURE: 49027500 -359.254 -209.942 -187.959 -263.857 361.599 367.281 83.3478 225.893 -464.446 PRESSAVG: 49027500 -1.79652 16.3075 -3.63948 16.3075 50.7121 33.5852 -3.63948 33.5852 25.7929 GPRESSAVG: 49027500 -2.3442 15.4204 -4.88507 15.6669 50.5005 33.967 -5.49921 31.4869 25.4 TIMING: 49027500 CPU: 70334.4, 0.00882044/step Wall: 70334.4, 0.00882044/step, 2.38274 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49027500 1835.9093 10333.7038 6874.2636 92.6836 -67777.3103 -654.0232 0.0000 0.0000 22082.1736 -27212.5996 312.0543 -49294.7732 -27031.8734 309.8309 -191.1929 -154.0339 310900.0843 24.9028 24.5188 LDB: ============= START OF LOAD BALANCING ============== 70338.1 LDB: ============== END OF LOAD BALANCING =============== 70338.1 LDB: =============== DONE WITH MIGRATION ================ 70338.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70338.5 LDB: Largest compute 280 load 0.039477 is 13.2% of average load 0.300111 LDB: Average compute 0.011403 is 3.8% of average load 0.300111 LDB: TIME 70338.5 LOAD: AVG 0.300111 MAX 0.323275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70338.5 LOAD: AVG 0.300111 MAX 0.323275 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70338.5 LOAD: AVG 0.300111 MAX 0.317482 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70338.5 LDB: =============== DONE WITH MIGRATION ================ 70338.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49028000 -518.705 111.739 185.019 111.739 -191.11 -256.197 185.019 -256.197 276.553 GPRESSURE: 49028000 -450.369 343.696 189.848 158.564 -133.051 -236.871 189.336 -244.703 224.347 PRESSAVG: 49028000 -11.8768 -40.1909 -37.7838 -40.1909 26.7071 48.9313 -37.7838 48.9313 35.4236 GPRESSAVG: 49028000 -10.6277 -42.5966 -37.6783 -40.7868 27.3301 47.5839 -35.9863 49.2557 36.1766 TIMING: 49028000 CPU: 70338.9, 0.0089247/step Wall: 70338.9, 0.0089247/step, 2.40967 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49028000 1847.4185 10409.8513 6898.4586 90.6263 -67807.0631 -672.9029 0.0000 0.0000 21990.8587 -27242.7526 310.7639 -49233.6113 -27070.1025 310.2688 -144.4210 -119.6910 309588.7959 16.7513 17.6263 PRESSURE: 49028500 -144.299 -23.6045 -120.141 -23.6045 88.332 -137.916 -120.141 -137.916 112.7 GPRESSURE: 49028500 -35.8884 -113.231 -133.222 -12.9749 19.6131 -122.991 -176.765 -67.4451 173.875 PRESSAVG: 49028500 42.494 -35.915 -7.92379 -35.915 48.6766 -14.7569 -7.92379 -14.7569 3.26159 GPRESSAVG: 49028500 41.7577 -38.053 -9.42952 -36.1034 48.731 -14.6059 -5.31079 -14.3059 2.94198 TIMING: 49028500 CPU: 70343.3, 0.00887072/step Wall: 70343.3, 0.00887072/step, 2.39386 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49028500 1946.6979 10337.9144 6852.2971 82.9851 -67798.7297 -673.7907 0.0000 0.0000 22015.1510 -27237.4749 311.1072 -49252.6259 -27065.4692 309.5849 18.9110 52.5331 310993.6802 31.4774 31.1436 PRESSURE: 49029000 321.976 70.1253 407.621 70.1253 227.599 -348.579 407.621 -348.579 -431.12 GPRESSURE: 49029000 357.357 131.099 352.322 124.226 160.721 -493.666 328.862 -243.74 -362.299 PRESSAVG: 49029000 2.15246 12.5136 -2.93667 12.5136 -15.2141 -58.6521 -2.93667 -58.6521 1.13564 GPRESSAVG: 49029000 3.63958 14.013 -0.597687 13.1665 -16.3678 -58.5555 -5.27247 -59.3746 2.176 TIMING: 49029000 CPU: 70347.8, 0.00889421/step Wall: 70347.8, 0.00889421/step, 2.39897 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49029000 1827.3532 10578.3420 6908.1405 86.7916 -67626.1726 -752.4475 0.0000 0.0000 21996.6297 -26981.3631 310.8455 -48977.9928 -26817.3249 311.0249 39.4850 51.9266 311148.5289 -3.9753 -3.5174 LDB: ============= START OF LOAD BALANCING ============== 70352.4 LDB: ============== END OF LOAD BALANCING =============== 70352.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70352.4 LDB: ============= START OF LOAD BALANCING ============== 70352.7 LDB: Largest compute 2542 load 0.038939 is 13.0% of average load 0.299652 LDB: Average compute 0.011360 is 3.8% of average load 0.299652 LDB: TIME 70352.7 LOAD: AVG 0.299652 MAX 0.323083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70352.7 LOAD: AVG 0.299652 MAX 0.323083 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70352.7 LOAD: AVG 0.299652 MAX 0.317144 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70352.7 LDB: =============== DONE WITH MIGRATION ================ 70352.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49029500 62.6152 -21.5362 503.328 -21.5362 1.22788 473.039 503.328 473.039 -219.924 GPRESSURE: 49029500 45.7576 90.7343 339.238 145.058 88.3654 363.967 322.823 347.182 -257.506 PRESSAVG: 49029500 -31.3527 71.3748 3.2211 71.3748 37.4099 35.8584 3.2211 35.8584 -13.2041 GPRESSAVG: 49029500 -31.4041 71.237 2.28497 71.526 37.5339 35.5 5.27227 34.4358 -13.4861 TIMING: 49029500 CPU: 70352.2, 0.00883425/step Wall: 70352.2, 0.00883426/step, 2.38157 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49029500 1909.9055 10329.7561 6879.6224 85.6115 -67811.0351 -607.2492 0.0000 0.0000 21864.9918 -27348.3970 308.9852 -49213.3887 -27179.4379 309.7574 -52.0270 -41.1275 311686.0701 -2.3823 -2.4521 WRITING COORDINATES TO DCD FILE AT STEP 49030000 WRITING COORDINATES TO RESTART FILE AT STEP 49030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49030000 -20.2527 -326.056 -133.594 -326.056 242.118 -286.097 -133.594 -286.097 328.246 GPRESSURE: 49030000 -105.908 -376.75 -45.9494 -159.434 310.549 -344.644 -93.4046 21.7006 431.958 PRESSAVG: 49030000 -38.5451 4.93496 10.255 4.93496 -51.5956 6.83516 10.255 6.83516 -11.1706 GPRESSAVG: 49030000 -38.2289 5.37586 7.61827 4.94182 -50.9444 6.8136 11.7237 8.99359 -10.5258 TIMING: 49030000 CPU: 70356.6, 0.00881068/step Wall: 70356.6, 0.00881068/step, 2.37399 hours remaining, 3769.523438 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: 49030000 1841.9229 10306.3621 6777.8993 76.5534 -67682.1505 -638.3028 0.0000 0.0000 21680.1993 -27637.5163 306.3738 -49317.7156 -27463.1707 308.3196 183.3704 212.1996 311766.7113 -33.7704 -33.2330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49030000 PRESSURE: 49030500 323.119 39.3808 201.244 39.3808 -754.461 -381.209 201.244 -381.209 -612.826 GPRESSURE: 49030500 74.8277 56.554 130.066 108.559 -555.028 -377.646 14.1221 -525.547 -563.227 PRESSAVG: 49030500 -36.1902 -3.5089 -59.9031 -3.5089 20.2605 -5.53153 -59.9031 -5.53153 -7.49055 GPRESSAVG: 49030500 -34.5407 -3.73673 -58.3511 -3.18611 21.1513 -6.65472 -59.5705 -6.06082 -7.41581 TIMING: 49030500 CPU: 70361, 0.00881172/step Wall: 70361, 0.00881172/step, 2.37304 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49030500 1911.2974 10200.0633 6811.9616 84.4537 -67714.5478 -662.8882 0.0000 0.0000 21850.2442 -27519.4158 308.7768 -49369.6600 -27353.4420 309.2822 -348.0558 -347.8092 311864.1625 -7.8067 -6.9351 LDB: ============= START OF LOAD BALANCING ============== 70366.5 LDB: ============== END OF LOAD BALANCING =============== 70366.5 LDB: =============== DONE WITH MIGRATION ================ 70366.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70366.8 LDB: Largest compute 280 load 0.041360 is 13.9% of average load 0.297999 LDB: Average compute 0.011316 is 3.8% of average load 0.297999 LDB: TIME 70366.8 LOAD: AVG 0.297999 MAX 0.320021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70366.8 LOAD: AVG 0.297999 MAX 0.320021 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70366.8 LOAD: AVG 0.297999 MAX 0.315319 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70366.8 LDB: =============== DONE WITH MIGRATION ================ 70366.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49031000 -685.677 -143.295 -284.099 -143.295 -43.1439 -317.388 -284.099 -317.388 -237.328 GPRESSURE: 49031000 -548.642 -28.4044 -513.275 74.5781 -127.677 -219.468 -220.925 -204.846 -196.923 PRESSAVG: 49031000 38.6911 35.5602 29.2437 35.5602 -24.0204 19.0121 29.2437 19.0121 -5.6698 GPRESSAVG: 49031000 39.0594 35.7078 30.0632 36.0794 -25.0367 17.3285 32.0895 20.2688 -5.72317 TIMING: 49031000 CPU: 70365.4, 0.00884014/step Wall: 70365.4, 0.00884015/step, 2.37947 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49031000 1897.9372 10236.0346 6842.2537 75.8302 -67597.0930 -631.8790 0.0000 0.0000 21929.5058 -27247.4104 309.8969 -49176.9163 -27072.4579 309.2452 -322.0498 -291.0808 312177.2014 3.0003 2.7665 PRESSURE: 49031500 -246.36 -236.386 489.208 -236.386 91.5576 -142.764 489.208 -142.764 -156.836 GPRESSURE: 49031500 -250.067 -239.555 310.111 -38.6043 187.653 -308.502 313.858 -229.652 -153.831 PRESSAVG: 49031500 -44.6757 55.4215 27.4785 55.4215 34.6275 13.1653 27.4785 13.1653 -9.98063 GPRESSAVG: 49031500 -43.9532 55.359 28.252 56.0223 35.7517 14.3395 27.0589 10.4564 -10.0545 TIMING: 49031500 CPU: 70369.8, 0.00881643/step Wall: 70369.8, 0.00881642/step, 2.37186 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49031500 1924.5906 10302.3502 6876.9196 77.0896 -67640.3005 -629.9371 0.0000 0.0000 21803.0626 -27286.2250 308.1101 -49089.2876 -27114.2521 310.5884 -103.8794 -72.0816 311148.3603 -6.6763 -6.0853 PRESSURE: 49032000 456.233 -45.6483 154.851 -45.6483 215.669 -62.5806 154.851 -62.5806 54.6427 GPRESSURE: 49032000 503.97 -102.721 161.638 -281.418 276.441 -53.9544 -88.5958 -144.444 -8.03663 PRESSAVG: 49032000 -43.0679 58.132 -11.4418 58.132 44.7964 -16.8549 -11.4418 -16.8549 8.16676 GPRESSAVG: 49032000 -42.15 59.7067 -10.8568 56.4641 43.2351 -18.6632 -12.4136 -18.1524 7.82402 TIMING: 49032000 CPU: 70374.3, 0.00888199/step Wall: 70374.3, 0.00888199/step, 2.38827 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49032000 1786.2765 10428.8760 6839.8912 77.3226 -67998.8236 -591.4051 0.0000 0.0000 21900.1160 -27557.7464 309.4816 -49457.8624 -27390.0820 309.1532 242.1816 257.4578 310312.3521 3.2984 2.9697 PRESSURE: 49032500 111.973 -263.907 -82.9568 -263.907 -196.584 244.345 -82.9568 244.345 -298.891 GPRESSURE: 49032500 108.015 -40.4896 -183.482 -257.187 -178.251 121.439 3.62899 389.518 -300.779 PRESSAVG: 49032500 21.443 33.8685 -36.67 33.8685 -13.6513 -19.8651 -36.67 -19.8651 37.487 GPRESSAVG: 49032500 20.3959 34.1715 -37.4064 33.7044 -14.2879 -19.1319 -37.3704 -18.5611 38.6005 TIMING: 49032500 CPU: 70378.7, 0.00883335/step Wall: 70378.7, 0.00883335/step, 2.37396 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49032500 1881.7298 10203.0555 6811.8956 89.2157 -67969.7087 -501.7521 0.0000 0.0000 21884.9263 -27600.6378 309.2669 -49485.5642 -27429.5885 308.4968 -127.8340 -123.6713 310798.6356 15.0929 14.9028 LDB: ============= START OF LOAD BALANCING ============== 70380.6 LDB: ============== END OF LOAD BALANCING =============== 70380.6 LDB: =============== DONE WITH MIGRATION ================ 70380.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70381 LDB: Largest compute 280 load 0.042918 is 14.3% of average load 0.299709 LDB: Average compute 0.011347 is 3.8% of average load 0.299709 LDB: TIME 70381 LOAD: AVG 0.299709 MAX 0.32051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70381 LOAD: AVG 0.299709 MAX 0.32051 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70381 LOAD: AVG 0.299709 MAX 0.317353 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70381 LDB: =============== DONE WITH MIGRATION ================ 70381 Info: useSync: 1 useProxySync: 0 PRESSURE: 49033000 -117.779 -126.609 454.952 -126.609 -620.542 52.5904 454.952 52.5904 -267.557 GPRESSURE: 49033000 -98.2738 34.8575 389.509 -222.985 -517.185 117.809 377.284 82.8356 -360.017 PRESSAVG: 49033000 2.69365 26.9105 -12.2363 26.9105 -0.0581922 -14.8835 -12.2363 -14.8835 31.3948 GPRESSAVG: 49033000 3.2235 26.1626 -8.85581 28.6225 0.983542 -15.7352 -12.4346 -13.8701 31.5162 TIMING: 49033000 CPU: 70383.1, 0.00886732/step Wall: 70383.1, 0.00886732/step, 2.38186 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49033000 1913.8865 10323.5715 6888.8137 84.7083 -67680.6420 -641.7691 0.0000 0.0000 21934.5374 -27176.8936 309.9680 -49111.4310 -27010.0471 309.2530 -335.2925 -325.1584 311171.0345 11.3434 11.9077 PRESSURE: 49033500 503.239 -147.663 -281.968 -147.663 313.485 -155.746 -281.968 -155.746 -218.432 GPRESSURE: 49033500 467.313 -24.4305 -174.169 -138.209 233.242 -66.1733 -263.08 -207.851 -47.0139 PRESSAVG: 49033500 43.923 -26.9199 2.28244 -26.9199 2.98123 -57.4089 2.28244 -57.4089 29.1925 GPRESSAVG: 49033500 45.3447 -25.9259 -0.201977 -26.8451 2.00559 -57.0887 1.10325 -56.0473 28.8361 TIMING: 49033500 CPU: 70387.5, 0.00885322/step Wall: 70387.5, 0.00885322/step, 2.37684 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49033500 1831.5635 10413.5844 6899.8512 86.8464 -67646.9271 -651.6719 0.0000 0.0000 22102.8996 -26963.8539 312.3472 -49066.7535 -26807.1998 311.6208 199.4310 217.8473 310847.9732 25.3656 25.3955 PRESSURE: 49034000 280.712 311.516 -179.493 311.516 -597.817 -154.616 -179.493 -154.616 -670.935 GPRESSURE: 49034000 291.708 226.967 -324.74 57.2482 -596.577 -65.0125 -222.405 -209.694 -649.585 PRESSAVG: 49034000 62.3625 1.97644 -36.1949 1.97644 -93.3404 -14.3046 -36.1949 -14.3046 -11.3006 GPRESSAVG: 49034000 63.5253 3.50182 -37.7295 -1.01818 -93.2893 -13.9199 -34.2568 -13.6077 -11.948 TIMING: 49034000 CPU: 70392, 0.00888946/step Wall: 70392, 0.00888946/step, 2.38534 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49034000 1885.5963 10194.7507 6861.5723 83.8268 -67610.3263 -495.3096 0.0000 0.0000 21938.8206 -27141.0692 310.0286 -49079.8897 -26966.0384 310.4962 -329.3468 -318.1516 312585.5502 -14.0928 -13.9040 LDB: ============= START OF LOAD BALANCING ============== 70394.8 LDB: ============== END OF LOAD BALANCING =============== 70394.8 LDB: =============== DONE WITH MIGRATION ================ 70394.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70395.2 LDB: Largest compute 280 load 0.039319 is 13.1% of average load 0.299354 LDB: Average compute 0.011338 is 3.8% of average load 0.299354 LDB: TIME 70395.2 LOAD: AVG 0.299354 MAX 0.329246 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70395.2 LOAD: AVG 0.299354 MAX 0.329246 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70395.2 LOAD: AVG 0.299354 MAX 0.31628 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70395.2 LDB: =============== DONE WITH MIGRATION ================ 70395.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49034500 344.638 -381.032 230.445 -381.032 -312.818 -105.892 230.445 -105.892 -282.05 GPRESSURE: 49034500 313.519 -435.036 300.431 -156.098 -244.406 80.2417 147.392 -38.7901 -296.855 PRESSAVG: 49034500 -19.1706 25.3918 -34.7269 25.3918 62.9379 43.0747 -34.7269 43.0747 45.8334 GPRESSAVG: 49034500 -20.263 25.8279 -32.4908 26.5836 65.3519 43.4117 -36.1054 44.0745 46.7025 TIMING: 49034500 CPU: 70396.4, 0.00890518/step Wall: 70396.4, 0.00890518/step, 2.38832 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49034500 1830.1018 10340.6985 6838.4544 83.3555 -67719.6539 -632.8259 0.0000 0.0000 21913.8246 -27346.0449 309.6753 -49259.8696 -27178.5469 310.0821 -83.4101 -75.9139 311886.5342 29.8669 30.5971 WRITING COORDINATES TO DCD FILE AT STEP 49035000 WRITING COORDINATES TO RESTART FILE AT STEP 49035000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49035000 -616.079 184.373 -50.8924 184.373 -296.789 283.223 -50.8924 283.223 158.164 GPRESSURE: 49035000 -571.945 173.773 -106.23 217.106 -147.2 115.198 -210.928 275.545 70.7575 PRESSAVG: 49035000 -54.1701 -2.86043 -8.95749 -2.86043 43.7196 9.94913 -8.95749 9.94913 3.70399 GPRESSAVG: 49035000 -54.4961 -4.56588 -9.89413 -3.40394 44.8281 10.6911 -5.44566 7.57213 3.99351 TIMING: 49035000 CPU: 70400.9, 0.00882788/step Wall: 70400.9, 0.00882788/step, 2.36636 hours remaining, 3769.523438 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: 49035000 1852.3268 10265.2778 6917.6375 84.5632 -67591.9373 -613.6417 0.0000 0.0000 21910.9115 -27174.8622 309.6342 -49085.7737 -27005.2240 310.1245 -251.5678 -216.1291 312167.5526 -2.2488 -1.8915 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49035000 PRESSURE: 49035500 -15.1041 -71.9559 40.2785 -71.9559 -117.043 -82.6966 40.2785 -82.6966 493.877 GPRESSURE: 49035500 -119.92 -38.9277 255.547 -164.494 135.859 -178.705 -241.279 104.859 390.496 PRESSAVG: 49035500 -37.0054 -0.510229 10.0656 -0.510229 77.2945 55.9396 10.0656 55.9396 8.36919 GPRESSAVG: 49035500 -36.601 -2.07603 11.2461 1.00705 77.7244 57.7851 10.0331 57.9484 8.32202 TIMING: 49035500 CPU: 70405.3, 0.00883017/step Wall: 70405.3, 0.00883017/step, 2.36575 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49035500 1867.1940 10192.3933 6935.5426 86.1060 -67707.8211 -500.3566 0.0000 0.0000 22040.5302 -27086.4116 311.4659 -49126.9418 -26914.0908 310.9849 120.5768 135.4782 311842.2949 16.2195 16.4818 LDB: ============= START OF LOAD BALANCING ============== 70409 LDB: ============== END OF LOAD BALANCING =============== 70409 LDB: =============== DONE WITH MIGRATION ================ 70409 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70409.3 LDB: Largest compute 280 load 0.041844 is 13.9% of average load 0.299976 LDB: Average compute 0.011366 is 3.8% of average load 0.299976 LDB: TIME 70409.3 LOAD: AVG 0.299976 MAX 0.323653 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70409.4 LOAD: AVG 0.299976 MAX 0.323653 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70409.4 LOAD: AVG 0.299976 MAX 0.31732 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70409.4 LDB: =============== DONE WITH MIGRATION ================ 70409.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49036000 -168.172 91.5739 -68.4765 91.5739 -75.6945 417.821 -68.4765 417.821 -164.739 GPRESSURE: 49036000 -245.668 -29.6495 22.8434 35.1555 49.841 395.515 -117.673 324.358 -186.892 PRESSAVG: 49036000 -51.109 48.5326 -29.8876 48.5326 51.4584 46.2067 -29.8876 46.2067 36.7271 GPRESSAVG: 49036000 -49.8079 44.6568 -27.7894 51.3974 51.8533 47.4041 -31.7632 47.0189 37.0818 TIMING: 49036000 CPU: 70409.7, 0.00884148/step Wall: 70409.7, 0.00884148/step, 2.36755 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49036000 1831.5787 10406.5144 6919.4146 85.1996 -67748.7172 -658.1445 0.0000 0.0000 22001.2077 -27162.9466 310.9102 -49164.1543 -26993.9248 310.7238 -136.2018 -127.5727 310503.8009 12.3589 13.0424 PRESSURE: 49036500 -31.9527 -258.254 -178.419 -258.254 662.934 45.7567 -178.419 45.7567 -1019.84 GPRESSURE: 49036500 -281.943 -115.165 -38.1842 -214.058 737.632 13.6857 -55.3789 -32.9627 -736.884 PRESSAVG: 49036500 -37.6962 72.5643 -21.3571 72.5643 32.8473 39.4731 -21.3571 39.4731 -22.4817 GPRESSAVG: 49036500 -38.8108 71.6625 -19.7597 71.476 32.6459 39.5085 -20.3338 39.5826 -21.1355 TIMING: 49036500 CPU: 70414.1, 0.00885701/step Wall: 70414.1, 0.00885701/step, 2.37048 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49036500 1886.6153 10387.5567 6918.4842 77.2931 -67537.2541 -732.6001 0.0000 0.0000 21845.9149 -27153.9899 308.7157 -48999.9049 -26986.9450 309.9434 -129.6203 -93.7313 310333.5108 -9.1102 -9.1001 PRESSURE: 49037000 360.791 -631.863 342.209 -631.863 -673.187 82.2091 342.209 82.2091 122.685 GPRESSURE: 49037000 260.919 -411.314 286.923 -579.211 -524.378 -56.5843 451.322 -142.958 140.92 PRESSAVG: 49037000 -52.5313 -8.78333 -4.88892 -8.78333 -5.91725 -34.4413 -4.88892 -34.4413 -5.55597 GPRESSAVG: 49037000 -50.6834 -7.03487 -4.84378 -9.90533 -5.09698 -34.3312 -5.23589 -34.4811 -7.34282 TIMING: 49037000 CPU: 70418.6, 0.00889131/step Wall: 70418.6, 0.00889131/step, 2.37842 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49037000 1922.7284 10456.3898 6910.7323 77.5761 -67537.0829 -793.7466 0.0000 0.0000 21884.7760 -27078.6270 309.2648 -48963.4030 -26917.0153 310.9052 -63.2370 -40.8463 310857.7529 -21.3348 -21.0411 LDB: ============= START OF LOAD BALANCING ============== 70423.2 LDB: ============== END OF LOAD BALANCING =============== 70423.2 LDB: =============== DONE WITH MIGRATION ================ 70423.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70423.5 LDB: Largest compute 280 load 0.042528 is 14.1% of average load 0.300922 LDB: Average compute 0.011401 is 3.8% of average load 0.300922 LDB: TIME 70423.5 LOAD: AVG 0.300922 MAX 0.323978 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70423.5 LOAD: AVG 0.300922 MAX 0.323978 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70423.5 LOAD: AVG 0.300922 MAX 0.318823 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70423.5 LDB: =============== DONE WITH MIGRATION ================ 70423.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49037500 -169.529 -177.709 11.2668 -177.709 52.8604 -354.593 11.2668 -354.593 -85.4065 GPRESSURE: 49037500 -230.199 -195.881 11.2433 -43.6999 17.9457 -117.436 -179.603 -291.935 79.7108 PRESSAVG: 49037500 -21.2452 6.89113 3.3397 6.89113 37.2661 26.297 3.3397 26.297 17.384 GPRESSAVG: 49037500 -21.8167 5.81108 2.1105 6.33768 36.4045 27.8126 3.36181 28.3377 17.8369 TIMING: 49037500 CPU: 70423, 0.00883909/step Wall: 70423, 0.00883909/step, 2.36323 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49037500 1835.0764 10418.7987 6845.2151 82.6345 -67908.2544 -536.7171 0.0000 0.0000 22169.2247 -27094.0221 313.2845 -49263.2468 -26908.8456 311.2701 -67.3582 -44.1808 310219.5177 11.1350 10.8082 PRESSURE: 49038000 -166.479 -295.241 -89.0107 -295.241 -184.094 -87.2416 -89.0107 -87.2416 82.807 GPRESSURE: 49038000 -70.1375 -191.017 -164.293 -118.031 -146.387 -177.537 81.7264 -184.777 13.2239 PRESSAVG: 49038000 -62.9813 60.3529 -34.2541 60.3529 80.4735 13.5574 -34.2541 13.5574 -3.71953 GPRESSAVG: 49038000 -62.3647 62.3805 -33.2168 61.8756 78.7946 11.8336 -34.988 13.964 -4.5704 TIMING: 49038000 CPU: 70427.4, 0.00887068/step Wall: 70427.4, 0.00887068/step, 2.37044 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49038000 1856.2502 10278.7005 6869.1222 89.8329 -67966.5826 -556.6257 0.0000 0.0000 22000.6270 -27428.6753 310.9020 -49429.3023 -27253.6050 310.4359 -89.2555 -67.7668 310236.6784 4.5909 3.9532 PRESSURE: 49038500 21.1788 -276.97 188.491 -276.97 490.998 257.041 188.491 257.041 708.018 GPRESSURE: 49038500 -15.4056 -89.5193 280.831 -278.475 467.661 153.675 94.511 167.284 794.579 PRESSAVG: 49038500 -2.92963 41.3825 12.7259 41.3825 85.493 32.4688 12.7259 32.4688 -7.63868 GPRESSAVG: 49038500 -2.32409 39.7731 14.579 41.5021 83.4498 31.6571 12.4234 31.8558 -7.60656 TIMING: 49038500 CPU: 70431.8, 0.00883284/step Wall: 70431.8, 0.00883284/step, 2.3591 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49038500 1891.4199 10332.8499 6930.9600 85.4481 -67875.4532 -405.2975 0.0000 0.0000 21773.7623 -27266.3104 307.6960 -49040.0727 -27100.5267 310.4215 406.7315 415.6114 311090.9048 24.9749 24.5064 LDB: ============= START OF LOAD BALANCING ============== 70437.3 LDB: ============== END OF LOAD BALANCING =============== 70437.3 LDB: =============== DONE WITH MIGRATION ================ 70437.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70437.7 LDB: Largest compute 280 load 0.043817 is 14.6% of average load 0.299433 LDB: Average compute 0.011350 is 3.8% of average load 0.299433 LDB: TIME 70437.7 LOAD: AVG 0.299433 MAX 0.318898 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70437.7 LOAD: AVG 0.299433 MAX 0.318898 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70437.7 LOAD: AVG 0.299433 MAX 0.316936 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70437.7 LDB: =============== DONE WITH MIGRATION ================ 70437.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49039000 -182.361 124.259 -72.9746 124.259 -393.841 42.1787 -72.9746 42.1787 89.3937 GPRESSURE: 49039000 -183.044 15.7749 -136.879 27.6208 -295.912 22.869 -242.923 -90.6469 -14.7303 PRESSAVG: 49039000 7.11896 -35.1207 -41.6248 -35.1207 44.9392 39.9054 -41.6248 39.9054 5.54121 GPRESSAVG: 49039000 8.93176 -36.8619 -43.7059 -35.1067 44.1863 41.5835 -40.1981 39.7353 5.57366 TIMING: 49039000 CPU: 70436.3, 0.00885848/step Wall: 70436.3, 0.00885848/step, 2.36472 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49039000 1857.1056 10353.4785 6888.4894 94.3326 -67744.2580 -607.0549 0.0000 0.0000 21931.6273 -27226.2795 309.9269 -49157.9068 -27068.0651 310.3853 -162.2693 -164.5624 310991.9702 19.1998 19.5639 PRESSURE: 49039500 316.8 316.138 -42.0535 316.138 291.128 59.065 -42.0535 59.065 86.1144 GPRESSURE: 49039500 288.853 189.682 -293.927 455.972 321.37 12.4777 51.427 -73.104 92.9449 PRESSAVG: 49039500 -14.1335 2.59169 -39.9194 2.59169 73.4538 -12.9381 -39.9194 -12.9381 17.2892 GPRESSAVG: 49039500 -14.1841 3.854 -38.0554 3.50065 74.947 -12.363 -40.5076 -12.605 18.1113 TIMING: 49039500 CPU: 70440.7, 0.00888063/step Wall: 70440.7, 0.00888063/step, 2.3694 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49039500 1805.2611 10142.7086 6799.8047 87.6841 -67552.4306 -706.4750 0.0000 0.0000 22087.2503 -27336.1968 312.1261 -49423.4471 -27162.4726 310.3647 231.3476 234.3891 310700.0883 25.5365 26.2914 WRITING COORDINATES TO DCD FILE AT STEP 49040000 WRITING COORDINATES TO RESTART FILE AT STEP 49040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49040000 187.503 222.357 25.4743 222.357 -87.6006 162.111 25.4743 162.111 -51.0357 GPRESSURE: 49040000 232.267 180.935 13.1171 -93.9135 22.8776 65.3909 37.4344 117.727 -160.395 PRESSAVG: 49040000 -52.2073 -4.67339 -31.0128 -4.67339 83.3165 45.6407 -31.0128 45.6407 13.1694 GPRESSAVG: 49040000 -52.9281 -6.35054 -31.8185 -3.40552 83.3425 45.9805 -32.4352 45.7088 14.0647 TIMING: 49040000 CPU: 70445.1, 0.00887157/step Wall: 70445.1, 0.00887157/step, 2.36575 hours remaining, 3769.523438 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: 49040000 1845.0699 10436.6669 6858.7668 71.7467 -67905.2377 -658.1820 0.0000 0.0000 21846.9010 -27504.2684 308.7296 -49351.1695 -27327.4845 309.5429 16.2890 31.5832 310083.3564 14.7595 14.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49040000 PRESSURE: 49040500 170.299 23.3364 -199.93 23.3364 408.119 146.94 -199.93 146.94 363.917 GPRESSURE: 49040500 194.559 88.8348 -177.452 -146.61 289.88 126.079 -255.446 146.889 517.481 PRESSAVG: 49040500 -108.681 -19.3687 -5.77049 -19.3687 26.7432 15.9154 -5.77049 15.9154 -16.2057 GPRESSAVG: 49040500 -106.111 -18.2771 -4.62182 -18.2043 26.6539 16.2095 -8.6573 14.5786 -15.9636 TIMING: 49040500 CPU: 70449.6, 0.00882654/step Wall: 70449.6, 0.00882654/step, 2.35252 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49040500 1840.8420 10247.7700 6854.8046 77.9414 -67896.6644 -513.8774 0.0000 0.0000 22098.8841 -27290.2998 312.2905 -49389.1839 -27111.2885 309.1058 314.1118 333.9731 312052.7978 -32.7145 -31.8069 LDB: ============= START OF LOAD BALANCING ============== 70451.5 LDB: ============== END OF LOAD BALANCING =============== 70451.5 LDB: =============== DONE WITH MIGRATION ================ 70451.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70451.9 LDB: Largest compute 280 load 0.040808 is 13.6% of average load 0.299293 LDB: Average compute 0.011320 is 3.8% of average load 0.299293 LDB: TIME 70451.9 LOAD: AVG 0.299293 MAX 0.323751 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70451.9 LOAD: AVG 0.299293 MAX 0.323751 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70451.9 LOAD: AVG 0.299293 MAX 0.316472 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70451.9 LDB: =============== DONE WITH MIGRATION ================ 70451.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49041000 518.258 -196.644 -354.996 -196.644 488.205 -127.694 -354.996 -127.694 -435.905 GPRESSURE: 49041000 492.186 -106.264 -214.454 -217.458 524.12 18.9859 -157.635 -86.0103 -283.386 PRESSAVG: 49041000 -68.1835 -43.6594 -40.0454 -43.6594 8.41408 1.68073 -40.0454 1.68073 -11.8793 GPRESSAVG: 49041000 -68.7869 -42.0255 -41.979 -44.8202 7.47516 1.41216 -38.7663 1.67257 -10.7701 TIMING: 49041000 CPU: 70454, 0.00885415/step Wall: 70454, 0.00885415/step, 2.35865 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49041000 1891.3303 10383.1691 6833.2286 80.1426 -68051.8499 -516.2649 0.0000 0.0000 21863.3418 -27516.9025 308.9619 -49380.2443 -27357.9373 310.0294 190.1861 244.3065 310193.3132 -23.8829 -24.0273 PRESSURE: 49041500 -282.687 -148.708 -75.1483 -148.708 -309.383 136.054 -75.1483 136.054 379.753 GPRESSURE: 49041500 -133.962 -166.837 -136.791 -31.3717 -161.483 352.419 151.529 64.1928 153.049 PRESSAVG: 49041500 29.7138 -11.9366 18.0636 -11.9366 -12.447 48.3024 18.0636 48.3024 6.10914 GPRESSAVG: 49041500 28.0323 -11.1461 17.1724 -11.1105 -10.6838 47.8848 15.7958 45.4818 2.63495 TIMING: 49041500 CPU: 70458.4, 0.00880495/step Wall: 70458.4, 0.00880494/step, 2.34432 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49041500 1842.3798 10312.9359 6933.1207 87.3063 -67929.5478 -481.2348 0.0000 0.0000 22115.2509 -27119.7889 312.5218 -49235.0399 -26951.4727 309.1881 -70.7725 -47.4653 310355.2570 7.7920 6.6612 PRESSURE: 49042000 -56.4167 357.231 -290.956 357.231 280.441 350.025 -290.956 350.025 259.762 GPRESSURE: 49042000 -62.9799 181.513 -278.032 417.507 587.033 261.059 -204.966 389.547 34.5609 PRESSAVG: 49042000 -14.8328 -53.5398 -63.5588 -53.5398 -68.5058 7.9745 -63.5588 7.9745 24.5478 GPRESSAVG: 49042000 -16.2449 -53.2521 -62.5304 -54.3822 -67.6596 8.74568 -62.4593 9.5568 26.1348 TIMING: 49042000 CPU: 70462.8, 0.00879487/step Wall: 70462.8, 0.00879487/step, 2.34041 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49042000 1881.5042 10234.8422 6907.1485 80.2408 -67278.8130 -736.0591 0.0000 0.0000 21937.1272 -26974.0092 310.0046 -48911.1364 -26794.8230 310.9808 161.2622 186.2047 312896.1962 -19.5970 -19.2566 LDB: ============= START OF LOAD BALANCING ============== 70465.6 LDB: ============== END OF LOAD BALANCING =============== 70465.6 LDB: =============== DONE WITH MIGRATION ================ 70465.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70466 LDB: Largest compute 280 load 0.046976 is 15.7% of average load 0.298901 LDB: Average compute 0.011308 is 3.8% of average load 0.298901 LDB: TIME 70466 LOAD: AVG 0.298901 MAX 0.326811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70466 LOAD: AVG 0.298901 MAX 0.326811 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70466 LOAD: AVG 0.298901 MAX 0.316764 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70466 LDB: =============== DONE WITH MIGRATION ================ 70466 Info: useSync: 1 useProxySync: 0 PRESSURE: 49042500 234.163 -91.4492 540.275 -91.4492 128.778 184.089 540.275 184.089 935.573 GPRESSURE: 49042500 231.309 67.3938 535.195 -84.5474 227.819 143.928 233.646 145.163 832.94 PRESSAVG: 49042500 -48.8142 29.6781 40.2646 29.6781 18.864 13.7725 40.2646 13.7725 -7.6672 GPRESSAVG: 49042500 -48.0245 29.0832 42.9014 32.1118 18.1144 14.8569 39.241 14.1621 -6.46113 TIMING: 49042500 CPU: 70467.2, 0.00888554/step Wall: 70467.2, 0.00888554/step, 2.36331 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49042500 1887.0924 10261.3778 6819.5923 78.3899 -67768.3259 -447.8651 0.0000 0.0000 21964.4541 -27205.2845 310.3908 -49169.7386 -27032.9004 309.7328 432.8383 430.6892 311307.4926 -12.5391 -12.1237 PRESSURE: 49043000 39.9378 381.713 -0.648661 381.713 87.7054 190.096 -0.648661 190.096 -92.7211 GPRESSURE: 49043000 -71.727 311.566 32.53 602.631 87.1539 401.71 -112.119 129.186 54.7994 PRESSAVG: 49043000 -11.0223 63.3361 38.7685 63.3361 -1.39815 50.1038 38.7685 50.1038 8.23325 GPRESSAVG: 49043000 -8.74403 63.0238 39.8921 64.2125 -2.03448 51.4974 40.1786 50.8514 8.10423 TIMING: 49043000 CPU: 70471.6, 0.00880725/step Wall: 70471.6, 0.00880725/step, 2.34126 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49043000 1904.1571 10207.3828 6863.1604 72.1439 -67726.1584 -535.9667 0.0000 0.0000 21911.6722 -27303.6086 309.6449 -49215.2808 -27130.0203 309.8687 11.6407 23.4088 310983.7787 -1.3957 -0.8914 PRESSURE: 49043500 242.811 -277.193 15.8536 -277.193 340.922 123.815 15.8536 123.815 -340.307 GPRESSURE: 49043500 366.569 -528.076 -28.4712 -115.015 196.293 73.1469 118.188 377.232 -298.037 PRESSAVG: 49043500 -2.99539 -47.5083 0.9796 -47.5083 -2.13172 18.392 0.9796 18.392 -40.5011 GPRESSAVG: 49043500 -3.60565 -47.2955 -1.23622 -49.3414 -3.57306 17.4245 3.87379 17.9118 -38.9714 TIMING: 49043500 CPU: 70476.1, 0.0088735/step Wall: 70476.1, 0.0088735/step, 2.35764 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49043500 1814.0689 10383.8961 6900.7047 91.2741 -67700.2558 -622.8113 0.0000 0.0000 21747.6844 -27385.4387 307.3275 -49133.1231 -27222.5478 308.6754 81.1419 88.2748 310742.0632 -15.2094 -15.3834 LDB: ============= START OF LOAD BALANCING ============== 70479.8 LDB: ============== END OF LOAD BALANCING =============== 70479.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70479.8 LDB: ============= START OF LOAD BALANCING ============== 70480.1 LDB: Largest compute 280 load 0.040278 is 13.4% of average load 0.300111 LDB: Average compute 0.011338 is 3.8% of average load 0.300111 LDB: TIME 70480.2 LOAD: AVG 0.300111 MAX 0.323245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70480.2 LOAD: AVG 0.300111 MAX 0.323245 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70480.2 LOAD: AVG 0.300111 MAX 0.317944 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70480.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70480.2 PRESSURE: 49044000 -541.528 -165.188 272.513 -165.188 -559.019 -393.677 272.513 -393.677 -586.773 GPRESSURE: 49044000 -552.286 54.1904 250.848 8.34474 -511.99 -520.603 241.596 58.067 -671.051 PRESSAVG: 49044000 82.3356 -45.747 45.1994 -45.747 -45.9113 35.2722 45.1994 35.2722 12.0507 GPRESSAVG: 49044000 81.837 -45.0981 43.7803 -45.5863 -46.3546 34.153 46.0992 36.3121 13.0702 TIMING: 49044000 CPU: 70480.5, 0.00890903/step Wall: 70480.5, 0.00890903/step, 2.36584 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49044000 1837.2266 10277.7401 6863.8376 65.1591 -67334.4393 -870.8707 0.0000 0.0000 21958.0687 -27203.2780 310.3006 -49161.3467 -27033.3348 308.7529 -562.4396 -578.4422 311979.5416 16.1583 16.1842 PRESSURE: 49044500 435.472 -126.149 -183.204 -126.149 186.313 -96.7689 -183.204 -96.7689 548.512 GPRESSURE: 49044500 392.832 -137.117 -241.321 -135.461 285.282 45.9911 -160 -47.6627 528.046 PRESSAVG: 49044500 49.6865 -10.8436 33.1404 -10.8436 -91.2657 -14.9582 33.1404 -14.9582 15.8004 GPRESSAVG: 49044500 49.5501 -9.96486 35.2999 -10.0187 -92.7865 -13.7962 33.8015 -14.2936 14.999 TIMING: 49044500 CPU: 70484.9, 0.00884189/step Wall: 70484.9, 0.00884189/step, 2.34679 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49044500 1845.7301 10343.2767 6842.7640 83.5252 -67593.3334 -669.6992 0.0000 0.0000 21820.1786 -27327.5580 308.3520 -49147.7366 -27167.4648 309.4338 390.0987 402.0533 310820.3605 -8.5930 -9.4125 WRITING COORDINATES TO DCD FILE AT STEP 49045000 WRITING COORDINATES TO RESTART FILE AT STEP 49045000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49045000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49045000 -330.461 -179.353 462.334 -179.353 -447.329 47.9181 462.334 47.9181 -294.439 GPRESSURE: 49045000 -418.021 -5.08526 505.797 -257.143 -376.612 159.787 204.768 131.613 -236.364 PRESSAVG: 49045000 11.8531 -6.70056 -31.0048 -6.70056 -61.5713 -27.5285 -31.0048 -27.5285 33.6894 GPRESSAVG: 49045000 11.7043 -4.59388 -32.1277 -8.79524 -61.4611 -29.2726 -30.7638 -26.4946 32.755 TIMING: 49045000 CPU: 70489.4, 0.00882631/step Wall: 70489.4, 0.00882631/step, 2.34142 hours remaining, 3769.523438 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: 49045000 1918.6598 10270.3164 6907.3189 92.6036 -67930.4265 -549.6513 0.0000 0.0000 21859.4923 -27431.6867 308.9075 -49291.1790 -27267.8385 309.4493 -357.4099 -343.6658 310804.9285 -5.3430 -5.6673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49045000 LDB: ============= START OF LOAD BALANCING ============== 70494 LDB: ============== END OF LOAD BALANCING =============== 70494 LDB: =============== DONE WITH MIGRATION ================ 70494 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70494.3 LDB: Largest compute 280 load 0.043127 is 14.4% of average load 0.300484 LDB: Average compute 0.011391 is 3.8% of average load 0.300484 LDB: TIME 70494.3 LOAD: AVG 0.300484 MAX 0.325122 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70494.3 LOAD: AVG 0.300484 MAX 0.325122 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70494.3 LOAD: AVG 0.300484 MAX 0.318066 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70494.3 LDB: =============== DONE WITH MIGRATION ================ 70494.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49045500 662.782 -100.172 537.64 -100.172 -382.898 319.277 537.64 319.277 -80.3891 GPRESSURE: 49045500 643.577 51.2111 410.875 -326.166 -330.995 237.098 529.589 207.967 -108.531 PRESSAVG: 49045500 6.22672 23.4631 11.4042 23.4631 12.561 -15.969 11.4042 -15.969 -2.7105 GPRESSAVG: 49045500 5.54236 24.3293 12.6156 23.041 12.8157 -16.5343 9.33448 -14.4182 -2.48348 TIMING: 49045500 CPU: 70493.8, 0.00886905/step Wall: 70493.8, 0.00886905/step, 2.35153 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49045500 1876.7806 10472.2687 6842.1271 77.8389 -68154.2675 -434.8644 0.0000 0.0000 21886.2992 -27433.8173 309.2863 -49320.1166 -27275.1505 309.9595 66.4981 68.0169 309423.9905 5.3591 5.2915 PRESSURE: 49046000 451.666 -338.866 -543.246 -338.866 47.3537 182.741 -543.246 182.741 537.838 GPRESSURE: 49046000 355.466 -348.517 -454.805 -489.709 99.6122 150.993 -545.922 239.817 620.658 PRESSAVG: 49046000 48.0119 -23.1287 21.8634 -23.1287 27.9972 -30.4186 21.8634 -30.4186 6.03574 GPRESSAVG: 49046000 48.7117 -24.218 20.7352 -22.693 29.5484 -27.9418 22.6411 -32.889 7.63431 TIMING: 49046000 CPU: 70498.2, 0.00876784/step Wall: 70498.2, 0.00876784/step, 2.32348 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49046000 1878.5949 10411.8797 6896.7233 78.5716 -67803.4104 -616.8289 0.0000 0.0000 22063.3731 -27091.0968 311.7887 -49154.4699 -26920.5099 310.5556 345.6194 358.5788 310253.1911 27.3483 28.6315 PRESSURE: 49046500 -291.096 -91.4054 -729.217 -91.4054 -42.6083 -100.967 -729.217 -100.967 -181.926 GPRESSURE: 49046500 -133.797 -115.626 -704.611 -131.187 -176.347 35.0018 -667.762 21.6983 -143.675 PRESSAVG: 49046500 -85.9594 -27.2661 -16.7739 -27.2661 31.2854 36.3383 -16.7739 36.3383 -12.7017 GPRESSAVG: 49046500 -86.0351 -28.1093 -17.2434 -26.9058 32.8834 34.5547 -18.8048 37.205 -12.7564 TIMING: 49046500 CPU: 70502.6, 0.00886076/step Wall: 70502.6, 0.00886076/step, 2.34687 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49046500 1913.2389 10359.8848 6917.5866 83.2975 -67668.2956 -649.4481 0.0000 0.0000 21796.7176 -27247.0184 308.0204 -49043.7359 -27078.7615 310.6832 -171.8767 -151.2730 310306.5213 -22.4585 -21.9694 LDB: ============= START OF LOAD BALANCING ============== 70508.1 LDB: ============== END OF LOAD BALANCING =============== 70508.1 LDB: =============== DONE WITH MIGRATION ================ 70508.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70508.4 LDB: Largest compute 280 load 0.045414 is 15.2% of average load 0.299360 LDB: Average compute 0.011340 is 3.8% of average load 0.299360 LDB: TIME 70508.4 LOAD: AVG 0.29936 MAX 0.320808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70508.4 LOAD: AVG 0.29936 MAX 0.320808 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70508.4 LOAD: AVG 0.29936 MAX 0.317224 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70508.4 LDB: =============== DONE WITH MIGRATION ================ 70508.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49047000 -392.627 -44.0949 -13.3703 -44.0949 47.5613 185.681 -13.3703 185.681 -570.326 GPRESSURE: 49047000 -442.093 -175.455 67.2119 -82.6638 127.588 119.349 -149.08 -26.6003 -527.57 PRESSAVG: 49047000 -59.8603 1.01837 17.495 1.01837 58.9231 71.8053 17.495 71.8053 -14.2986 GPRESSAVG: 49047000 -59.24 1.08177 16.6131 1.68102 58.9048 71.1452 20.0982 70.0333 -13.7709 TIMING: 49047000 CPU: 70507, 0.00880747/step Wall: 70507, 0.00880747/step, 2.33153 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49047000 1889.0787 10287.0774 6885.7659 94.1698 -67802.7918 -578.7616 0.0000 0.0000 21931.8795 -27293.5820 309.9305 -49225.4616 -27118.4994 309.9843 -305.1306 -280.6915 312383.1554 -5.0786 -4.7020 PRESSURE: 49047500 -721.62 236.03 -239.519 236.03 -244.71 12.7511 -239.519 12.7511 26.1259 GPRESSURE: 49047500 -566.889 266.289 -357.666 60.0825 -262.054 -61.9098 -269.601 118.26 66.0576 PRESSAVG: 49047500 -47.334 31.6397 -47.2499 31.6397 9.29888 18.2911 -47.2499 18.2911 6.26715 GPRESSAVG: 49047500 -45.3237 31.1465 -45.0316 30.2709 9.67955 19.2471 -47.2961 22.0559 5.70495 TIMING: 49047500 CPU: 70511.4, 0.00884471/step Wall: 70511.4, 0.00884471/step, 2.34016 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49047500 1885.4645 10292.0061 6863.7725 81.7396 -67441.9953 -871.3100 0.0000 0.0000 22012.8766 -27177.4461 311.0751 -49190.3226 -27003.3570 309.8456 -313.4016 -254.2952 309988.2591 -10.5893 -9.9797 PRESSURE: 49048000 383.185 22.4501 -126.6 22.4501 -278.548 -162.793 -126.6 -162.793 218.328 GPRESSURE: 49048000 455.644 -95.142 -170.408 -46.6758 -193.932 -105.727 -23.1108 18.8032 57.9532 PRESSAVG: 49048000 6.03259 33.0891 -35.3363 33.0891 -17.0271 -53.5362 -35.3363 -53.5362 35.6314 GPRESSAVG: 49048000 8.7483 33.8027 -34.3683 34.6743 -16.4078 -53.6461 -34.1992 -54.8258 35.5266 TIMING: 49048000 CPU: 70515.9, 0.00892054/step Wall: 70515.9, 0.00892054/step, 2.35899 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49048000 1857.9502 10414.1226 6850.3144 86.0933 -67732.7897 -661.9272 0.0000 0.0000 21926.3644 -27259.8721 309.8525 -49186.2365 -27087.9944 310.7401 107.6551 106.5549 311078.0568 8.2123 9.2890 PRESSURE: 49048500 -174.176 -185.309 -165.122 -185.309 -161.51 -310.788 -165.122 -310.788 240.256 GPRESSURE: 49048500 34.1399 -138.538 -171.136 -93.9337 -347.735 -293.586 -306.129 -269.861 321.626 PRESSAVG: 49048500 -115.594 -12.5011 66.2753 -12.5011 50.8508 33.1913 66.2753 33.1913 -31.4448 GPRESSAVG: 49048500 -114.923 -10.6283 67.0009 -12.3058 51.7264 32.6134 65.7216 34.2209 -31.0399 TIMING: 49048500 CPU: 70520.3, 0.00888222/step Wall: 70520.3, 0.00888221/step, 2.34762 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49048500 1890.2990 10311.7101 6937.8745 73.1206 -67809.6690 -718.3802 0.0000 0.0000 22049.8962 -27265.1488 311.5982 -49315.0450 -27083.1926 311.3703 -31.8099 2.6769 310773.6018 -32.0627 -31.4120 LDB: ============= START OF LOAD BALANCING ============== 70522.3 LDB: ============== END OF LOAD BALANCING =============== 70522.3 LDB: =============== DONE WITH MIGRATION ================ 70522.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70522.6 LDB: Largest compute 280 load 0.042260 is 14.1% of average load 0.300357 LDB: Average compute 0.011374 is 3.8% of average load 0.300357 LDB: TIME 70522.6 LOAD: AVG 0.300357 MAX 0.331171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70522.6 LOAD: AVG 0.300357 MAX 0.331171 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70522.6 LOAD: AVG 0.300357 MAX 0.318375 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70522.6 LDB: =============== DONE WITH MIGRATION ================ 70522.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49049000 581.194 -51.5104 419.737 -51.5104 -17.2307 -209.631 419.737 -209.631 242.394 GPRESSURE: 49049000 569.477 -167.382 361.964 -235.832 172.713 -148.01 545.114 -116.559 180.237 PRESSAVG: 49049000 -6.43164 43.7538 -6.74637 43.7538 44.7933 -12.2025 -6.74637 -12.2025 -0.628257 GPRESSAVG: 49049000 -6.12706 42.9788 -8.58271 43.2895 44.4582 -11.9547 -4.77359 -11.3713 -1.54929 TIMING: 49049000 CPU: 70524.8, 0.00886475/step Wall: 70524.8, 0.00886475/step, 2.34177 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49049000 1885.3679 10282.8817 6878.2332 88.5366 -67914.9837 -497.3468 0.0000 0.0000 22074.5478 -27202.7634 311.9466 -49277.3111 -27024.7931 310.5041 268.7857 307.4758 311005.6480 12.5778 12.2606 PRESSURE: 49049500 -83.8221 -577.482 -371.639 -577.482 69.8692 175.281 -371.639 175.281 -350.673 GPRESSURE: 49049500 71.6317 -631.964 -408.497 -529.922 131.047 45.0572 -293.185 269.013 -448.335 PRESSAVG: 49049500 36.3024 5.42854 48.88 5.42854 25.4238 28.1391 48.88 28.1391 23.0313 GPRESSAVG: 49049500 37.4883 4.33138 52.4477 5.97691 24.2149 28.4405 48.8339 26.168 23.3619 TIMING: 49049500 CPU: 70529.2, 0.0089129/step Wall: 70529.2, 0.0089129/step, 2.35325 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49049500 1893.5393 10378.1411 6912.7721 77.9121 -67850.7589 -632.9354 0.0000 0.0000 21911.2113 -27310.1183 309.6384 -49221.3296 -27136.9632 310.5849 -121.5419 -81.8857 309871.4576 28.2525 28.3551 WRITING COORDINATES TO DCD FILE AT STEP 49050000 WRITING COORDINATES TO RESTART FILE AT STEP 49050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49050000 521.433 -323.828 -413.75 -323.828 38.2043 -272.849 -413.75 -272.849 -117.813 GPRESSURE: 49050000 577.656 -217.503 -536.258 -557.76 -31.3502 -115.089 -332.214 -275.131 -26.1562 PRESSAVG: 49050000 60.7092 11.4796 8.96133 11.4796 -7.01137 -1.3644 8.96133 -1.3644 -13.627 GPRESSAVG: 49050000 60.1971 10.9103 9.29321 11.8252 -7.78326 -3.55754 7.83718 -1.63167 -13.0726 TIMING: 49050000 CPU: 70533.7, 0.00895802/step Wall: 70533.7, 0.00895802/step, 2.36392 hours remaining, 3769.523438 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: 49050000 1873.8106 10276.3730 6866.1470 72.6309 -67847.0472 -456.2104 0.0000 0.0000 21958.6816 -27255.6145 310.3092 -49214.2961 -27075.5419 310.0240 147.2749 173.3832 309947.4608 13.3569 13.1137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49050000 LDB: ============= START OF LOAD BALANCING ============== 70536.5 LDB: ============== END OF LOAD BALANCING =============== 70536.5 LDB: =============== DONE WITH MIGRATION ================ 70536.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70536.9 LDB: Largest compute 280 load 0.039938 is 13.3% of average load 0.301119 LDB: Average compute 0.011328 is 3.8% of average load 0.301119 LDB: TIME 70536.9 LOAD: AVG 0.301119 MAX 0.325572 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70536.9 LOAD: AVG 0.301119 MAX 0.325572 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70536.9 LOAD: AVG 0.301119 MAX 0.31906 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70536.9 LDB: =============== DONE WITH MIGRATION ================ 70536.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49050500 754.081 -0.274085 -102.425 -0.274085 302.63 176.23 -102.425 176.23 281.18 GPRESSURE: 49050500 659.776 -113.501 -179.37 -126.752 408.762 71.5873 0.462668 21.2985 305.707 PRESSAVG: 49050500 46.2245 5.50805 -67.9244 5.50805 6.7023 92.7762 -67.9244 92.7762 7.55763 GPRESSAVG: 49050500 45.7941 4.21991 -67.215 4.72994 4.72354 92.578 -68.0461 93.5747 7.01299 TIMING: 49050500 CPU: 70538.2, 0.00892946/step Wall: 70538.2, 0.00892946/step, 2.35515 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49050500 1886.4477 10326.7850 6852.6172 80.5016 -67480.5263 -730.0865 0.0000 0.0000 21981.1728 -27083.0886 310.6271 -49064.2614 -26911.3121 310.5546 445.9635 458.0816 311136.6467 20.1615 19.1769 PRESSURE: 49051000 57.6649 -220.436 -78.5873 -220.436 -171.754 374.022 -78.5873 374.022 199.511 GPRESSURE: 49051000 120.375 -88.661 -91.4544 -289.614 -271.921 402.968 -214.626 412.388 244.867 PRESSAVG: 49051000 0.624308 -13.1538 -51.2162 -13.1538 7.11537 38.9719 -51.2162 38.9719 -9.77424 GPRESSAVG: 49051000 -0.576849 -14.0461 -52.1906 -11.9287 7.30514 36.8701 -51.361 38.2357 -9.95361 TIMING: 49051000 CPU: 70542.6, 0.0089274/step Wall: 70542.6, 0.0089274/step, 2.35336 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49051000 1867.0184 10336.9037 6863.2688 77.6887 -67937.8476 -604.1933 0.0000 0.0000 22014.1478 -27383.0135 311.0930 -49397.1613 -27206.2808 309.9350 28.4737 31.1068 310273.5372 -0.6782 -1.0751 PRESSURE: 49051500 55.8693 -262.456 -122.717 -262.456 -99.5667 30.636 -122.717 30.636 775.599 GPRESSURE: 49051500 98.6601 -107.837 -52.2083 -244.161 -64.9231 42.5842 -248.898 -20.2181 737.596 PRESSAVG: 49051500 -18.6568 -44.6665 -66.6791 -44.6665 12.6905 2.90706 -66.6791 2.90706 21.3215 GPRESSAVG: 49051500 -19.7176 -45.6966 -66.2326 -45.2599 14.2536 2.91317 -66.5065 4.87401 21.5532 TIMING: 49051500 CPU: 70547.1, 0.00893066/step Wall: 70547.1, 0.00893066/step, 2.35298 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49051500 1866.1386 10426.8447 6871.4326 90.6993 -67691.2313 -718.1448 0.0000 0.0000 22052.9440 -27101.3170 311.6413 -49154.2609 -26929.1681 310.2576 243.9672 257.1111 309308.0990 5.1184 5.3631 LDB: ============= START OF LOAD BALANCING ============== 70550.8 LDB: ============== END OF LOAD BALANCING =============== 70550.8 LDB: =============== DONE WITH MIGRATION ================ 70550.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70551.2 LDB: Largest compute 280 load 0.043289 is 14.4% of average load 0.301595 LDB: Average compute 0.011388 is 3.8% of average load 0.301595 LDB: TIME 70551.2 LOAD: AVG 0.301595 MAX 0.324129 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70551.2 LOAD: AVG 0.301595 MAX 0.324129 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70551.2 LOAD: AVG 0.301595 MAX 0.31957 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70551.2 LDB: =============== DONE WITH MIGRATION ================ 70551.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49052000 -100.787 -415.952 36.1499 -415.952 -730.071 190.753 36.1499 190.753 81.1597 GPRESSURE: 49052000 -21.966 -374.289 148.129 -517.205 -688.383 141.81 114.891 136.22 25.1014 PRESSAVG: 49052000 60.098 -14.7731 -14.4543 -14.7731 -22.1547 -0.280879 -14.4543 -0.280879 -13.6635 GPRESSAVG: 49052000 60.0245 -13.2121 -14.6575 -14.2303 -21.4242 0.649755 -15.6537 -1.21541 -12.5704 TIMING: 49052000 CPU: 70551.6, 0.0089803/step Wall: 70551.6, 0.0089803/step, 2.36481 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49052000 1921.4144 10456.1302 6863.5504 82.2594 -67655.1918 -745.8742 0.0000 0.0000 22026.8423 -27050.8693 311.2724 -49077.7116 -26876.7952 311.8697 -249.8993 -228.4159 311846.1501 8.0933 8.6766 PRESSURE: 49052500 250.96 78.1947 -359.888 78.1947 436.894 251.903 -359.888 251.903 377.218 GPRESSURE: 49052500 185.88 -226.002 -253.266 251.405 484.592 152.184 -285.436 111.742 344.556 PRESSAVG: 49052500 -0.248343 -25.7009 -60.0891 -25.7009 7.1829 11.1834 -60.0891 11.1834 9.8595 GPRESSAVG: 49052500 -0.0754908 -24.393 -63.0288 -26.9169 6.66735 11.7086 -58.2174 10.206 9.15849 TIMING: 49052500 CPU: 70556, 0.00891017/step Wall: 70556, 0.00891017/step, 2.34511 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49052500 1873.7170 10413.5989 6886.9151 86.1980 -67636.5291 -696.9824 0.0000 0.0000 22024.8242 -27048.2582 311.2439 -49073.0824 -26865.8331 311.3708 355.0242 338.3424 310221.9522 5.5980 5.2501 PRESSURE: 49053000 -132.883 -18.8157 85.4365 -18.8157 275.12 167.138 85.4365 167.138 979.031 GPRESSURE: 49053000 -127.773 148.13 206.737 -137.966 319.278 196.813 43.6385 51.6225 916.535 PRESSAVG: 49053000 -69.4299 -1.77148 -11.5553 -1.77148 44.8011 44.447 -11.5553 44.447 35.7684 GPRESSAVG: 49053000 -70.1365 -1.6565 -11.3703 0.0176999 45.4294 45.5352 -10.2974 44.3412 36.2345 TIMING: 49053000 CPU: 70560.5, 0.00886994/step Wall: 70560.5, 0.00886994/step, 2.33329 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49053000 1883.5883 10251.9359 6848.8959 94.0204 -67791.8820 -540.8795 0.0000 0.0000 21929.4274 -27324.8937 309.8958 -49254.3210 -27159.5056 309.4116 373.7560 369.3465 310237.3766 3.7132 3.8425 LDB: ============= START OF LOAD BALANCING ============== 70565.1 LDB: ============== END OF LOAD BALANCING =============== 70565.1 LDB: =============== DONE WITH MIGRATION ================ 70565.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70565.4 LDB: Largest compute 280 load 0.044745 is 14.9% of average load 0.299673 LDB: Average compute 0.011360 is 3.8% of average load 0.299673 LDB: TIME 70565.4 LOAD: AVG 0.299673 MAX 0.323261 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70565.4 LOAD: AVG 0.299673 MAX 0.323261 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70565.4 LOAD: AVG 0.299673 MAX 0.317378 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70565.4 LDB: =============== DONE WITH MIGRATION ================ 70565.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49053500 283.102 197.647 238.176 197.647 200.374 263.781 238.176 263.781 128.426 GPRESSURE: 49053500 299.713 244.73 95.8196 50.8104 173.775 261.486 245.754 39.2723 135.667 PRESSAVG: 49053500 83.1375 -27.8184 21.601 -27.8184 -78.5207 -27.5998 21.601 -27.5998 -7.74862 GPRESSAVG: 49053500 82.5897 -28.3287 21.3893 -23.4975 -79.3068 -26.1123 21.4407 -28.0879 -7.99451 TIMING: 49053500 CPU: 70564.9, 0.00886773/step Wall: 70564.9, 0.00886773/step, 2.33147 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49053500 1925.0204 10454.1388 6808.4506 77.8317 -67634.2431 -633.5659 0.0000 0.0000 21996.2876 -27006.0799 310.8406 -49002.3675 -26830.4212 310.0719 203.9672 203.0516 310833.4840 -1.0439 -1.5705 PRESSURE: 49054000 -486.825 464.331 -318.688 464.331 180.638 190.671 -318.688 190.671 76.9885 GPRESSURE: 49054000 -449.663 412.713 -392.913 281.295 99.1966 105.813 -243.483 175.126 141.453 PRESSAVG: 49054000 32.4182 18.5066 -2.41748 18.5066 -14.1633 3.13815 -2.41748 3.13815 11.8965 GPRESSAVG: 49054000 30.8299 21.3719 -1.21501 18.3037 -14.6752 1.99756 -1.19468 2.98158 12.258 TIMING: 49054000 CPU: 70569.3, 0.00886079/step Wall: 70569.3, 0.00886079/step, 2.32842 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49054000 1885.9016 10417.4334 6806.8472 71.6467 -67983.9895 -504.0195 0.0000 0.0000 21950.1462 -27356.0339 310.1886 -49306.1801 -27182.0080 310.4808 -76.3996 -69.6712 310501.8753 10.0505 9.4709 PRESSURE: 49054500 14.0892 -97.698 375.134 -97.698 -232.395 337.758 375.134 337.758 -78.4915 GPRESSURE: 49054500 59.1994 -107.858 353.321 -19.5039 -243.448 219.961 450.623 221.624 -45.6343 PRESSAVG: 49054500 -14.9285 2.19973 -15.6635 2.19973 40.3916 6.57927 -15.6635 6.57927 -50.0954 GPRESSAVG: 49054500 -13.9012 2.99116 -14.4026 2.23972 39.957 7.15407 -15.9 9.17843 -50.5214 TIMING: 49054500 CPU: 70573.8, 0.00885642/step Wall: 70573.8, 0.00885642/step, 2.32604 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49054500 1861.6502 10348.9319 6805.4505 89.1212 -67796.0452 -677.7728 0.0000 0.0000 22196.6910 -27171.9731 313.6726 -49368.6642 -26994.6681 310.6101 -98.9326 -76.6276 310454.5498 -8.2107 -8.1552 LDB: ============= START OF LOAD BALANCING ============== 70579.3 LDB: ============== END OF LOAD BALANCING =============== 70579.3 LDB: =============== DONE WITH MIGRATION ================ 70579.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70579.6 LDB: Largest compute 2535 load 0.039219 is 13.1% of average load 0.299599 LDB: Average compute 0.011343 is 3.8% of average load 0.299599 LDB: TIME 70579.6 LOAD: AVG 0.299599 MAX 0.325837 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70579.6 LOAD: AVG 0.299599 MAX 0.325837 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70579.6 LOAD: AVG 0.299599 MAX 0.316787 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70579.6 LDB: =============== DONE WITH MIGRATION ================ 70579.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49055000 WRITING COORDINATES TO RESTART FILE AT STEP 49055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49055000 -452.098 -71.9315 -306.741 -71.9315 -132.313 -335.689 -306.741 -335.689 -125.696 GPRESSURE: 49055000 -452.671 -90.3776 -339.234 4.35054 -140.843 -427.138 -368.483 -209.393 -47.4441 PRESSAVG: 49055000 -49.4106 26.1871 98.0152 26.1871 18.8748 31.9303 98.0152 31.9303 -46.2808 GPRESSAVG: 49055000 -49.8412 25.4233 97.2769 25.7854 18.2054 29.0267 97.9546 33.9371 -45.2501 TIMING: 49055000 CPU: 70578.2, 0.00889814/step Wall: 70578.2, 0.00889814/step, 2.33576 hours remaining, 3769.523438 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: 49055000 1966.1872 10420.3317 6868.3107 79.0653 -67519.2082 -746.2707 0.0000 0.0000 22003.2881 -26928.2960 310.9396 -48931.5841 -26761.3172 311.7977 -236.7023 -213.6529 311268.1629 -25.6055 -25.6287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49055000 PRESSURE: 49055500 -705.185 -12.5017 -158.399 -12.5017 -92.5384 31.4762 -158.399 31.4762 175.933 GPRESSURE: 49055500 -561.135 -162.287 -43.946 -28.8686 40.0373 -52.3796 -322.684 -30.9128 -40.8863 PRESSAVG: 49055500 20.4643 4.3502 76.9493 4.3502 -41.912 -39.8 76.9493 -39.8 2.53213 GPRESSAVG: 49055500 20.517 6.0681 75.735 5.42172 -42.0207 -39.0405 77.0565 -39.931 -0.211387 TIMING: 49055500 CPU: 70582.6, 0.00881484/step Wall: 70582.6, 0.00881484/step, 2.31267 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49055500 1858.4279 10263.0998 6904.5634 80.5806 -67771.2771 -622.8530 0.0000 0.0000 21998.2281 -27289.2303 310.8681 -49287.4584 -27102.0847 310.8917 -207.2634 -187.3281 311419.4242 -6.3052 -7.2384 PRESSURE: 49056000 -615.468 182.114 -210.803 182.114 170.419 -478.948 -210.803 -478.948 -210.103 GPRESSURE: 49056000 -394.027 190.323 -154.776 198.166 80.4522 -241.56 -201.858 -481.752 -240.615 PRESSAVG: 49056000 -53.3367 -7.0628 69.5759 -7.0628 44.3255 9.2766 69.5759 9.2766 0.20997 GPRESSAVG: 49056000 -52.323 -8.8663 67.8986 -6.72546 42.4488 10.6474 70.4826 9.99114 3.554 TIMING: 49056000 CPU: 70587.1, 0.00886435/step Wall: 70587.1, 0.00886435/step, 2.32443 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49056000 1822.0817 10321.5844 6902.7679 87.7718 -67546.5257 -634.6987 0.0000 0.0000 21861.3918 -27185.6267 308.9344 -49047.0185 -27006.9427 310.8239 -218.3842 -184.7298 310379.6638 -2.9337 -2.1068 PRESSURE: 49056500 -199.089 -109.745 68.8283 -109.745 -127.347 -189.347 68.8283 -189.347 -200.326 GPRESSURE: 49056500 -247.701 -108.165 193.709 44.2241 -107.129 -54.512 58.5316 -114.735 -101.983 PRESSAVG: 49056500 1.07455 16.4437 29.8471 16.4437 32.6703 -36.6474 29.8471 -36.6474 31.7318 GPRESSAVG: 49056500 1.32822 17.35 33.2466 15.7468 31.762 -39.367 31.7254 -35.3032 30.28 TIMING: 49056500 CPU: 70591.5, 0.00885552/step Wall: 70591.5, 0.00885553/step, 2.32089 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49056500 1875.8242 10441.5418 6886.9124 89.6421 -67844.0473 -531.5258 0.0000 0.0000 22086.5742 -26995.0784 312.1165 -49081.6526 -26819.8901 311.9700 -175.5875 -152.2711 310977.4161 21.8255 21.1234 LDB: ============= START OF LOAD BALANCING ============== 70593.4 LDB: ============== END OF LOAD BALANCING =============== 70593.4 LDB: =============== DONE WITH MIGRATION ================ 70593.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70593.8 LDB: Largest compute 280 load 0.043085 is 14.4% of average load 0.298777 LDB: Average compute 0.011308 is 3.8% of average load 0.298777 LDB: TIME 70593.8 LOAD: AVG 0.298777 MAX 0.322105 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70593.8 LOAD: AVG 0.298777 MAX 0.322105 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70593.8 LOAD: AVG 0.298777 MAX 0.3151 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70593.8 LDB: =============== DONE WITH MIGRATION ================ 70593.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49057000 -55.8597 -41.486 -215.891 -41.486 -433.549 72.182 -215.891 72.182 -538.065 GPRESSURE: 49057000 57.0456 -169.202 -227.189 99.1018 -450.482 147.641 -135.448 76.3864 -522.774 PRESSAVG: 49057000 19.3073 -2.64884 -26.9088 -2.64884 -80.8249 -2.32092 -26.9088 -2.32092 -5.89109 GPRESSAVG: 49057000 19.955 -3.84442 -27.9207 -1.33926 -78.5722 -3.00687 -26.4901 -3.81615 -6.4023 TIMING: 49057000 CPU: 70595.9, 0.00881043/step Wall: 70595.9, 0.00881043/step, 2.30784 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49057000 1878.6819 10298.5183 6802.0729 77.9062 -67373.5395 -868.1932 0.0000 0.0000 21784.2588 -27400.2946 307.8444 -49184.5534 -27224.2027 309.8228 -342.4912 -305.4034 312344.8183 -22.4695 -21.6732 PRESSURE: 49057500 307.27 535.56 17.384 535.56 232.407 88.5701 17.384 88.5701 412.327 GPRESSURE: 49057500 311.028 574.849 83.3234 477.204 150.944 90.7611 94.0049 159.807 449.878 PRESSAVG: 49057500 35.5127 -46.616 -12.2348 -46.616 -21.6281 -19.0055 -12.2348 -19.0055 13.8464 GPRESSAVG: 49057500 34.0226 -44.0932 -12.016 -45.1833 -20.7088 -18.0846 -13.8063 -19.4005 15.1625 TIMING: 49057500 CPU: 70600.3, 0.00882868/step Wall: 70600.3, 0.00882868/step, 2.3114 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49057500 1837.6273 10375.5454 6833.6808 81.1228 -67564.7902 -689.3585 0.0000 0.0000 21771.3094 -27354.8629 307.6614 -49126.1724 -27180.1881 309.6689 317.3345 303.9496 311311.5995 9.2437 9.4921 PRESSURE: 49058000 390.195 141.153 134.701 141.153 277.192 232.175 134.701 232.175 -53.994 GPRESSURE: 49058000 467.37 116.213 73.6848 162.501 239.235 145.512 81.5634 250.495 -47.8296 PRESSAVG: 49058000 20.2058 -10.7182 36.1239 -10.7182 -85.0505 -24.1036 36.1239 -24.1036 4.37971 GPRESSAVG: 49058000 20.4106 -12.7386 34.3837 -9.78976 -86.1849 -23.0937 35.7519 -25.9617 4.84754 TIMING: 49058000 CPU: 70604.7, 0.00882135/step Wall: 70604.7, 0.00882135/step, 2.30825 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49058000 1883.9029 10329.5026 6882.5650 85.4188 -67944.9688 -375.4319 0.0000 0.0000 21783.2635 -27355.7479 307.8303 -49139.0114 -27197.0482 309.6587 204.4645 219.5918 311023.4423 -20.1550 -20.3089 LDB: ============= START OF LOAD BALANCING ============== 70607.5 LDB: ============== END OF LOAD BALANCING =============== 70607.5 LDB: =============== DONE WITH MIGRATION ================ 70607.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70607.9 LDB: Largest compute 280 load 0.038930 is 12.9% of average load 0.300718 LDB: Average compute 0.011380 is 3.8% of average load 0.300718 LDB: TIME 70607.9 LOAD: AVG 0.300718 MAX 0.322561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70607.9 LOAD: AVG 0.300718 MAX 0.322561 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70607.9 LOAD: AVG 0.300718 MAX 0.31809 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70607.9 LDB: =============== DONE WITH MIGRATION ================ 70607.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49058500 -329.005 -110.301 -152.758 -110.301 -5.20617 28.5586 -152.758 28.5586 -625.197 GPRESSURE: 49058500 -433.823 -154.496 -58.9076 -181.917 -64.3419 -52.3441 -42.7861 -103.429 -449.665 PRESSAVG: 49058500 51.7647 -33.3178 -4.83956 -33.3178 -80.3372 12.3287 -4.83956 12.3287 -24.8151 GPRESSAVG: 49058500 50.5874 -32.8631 -3.41991 -32.8164 -78.3618 13.9971 -3.03602 12.9522 -24.9481 TIMING: 49058500 CPU: 70609.1, 0.00884414/step Wall: 70609.1, 0.00884414/step, 2.31299 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49058500 1918.7175 10318.0488 6862.4647 82.7976 -67796.4041 -718.9470 0.0000 0.0000 22062.5323 -27270.7902 311.7768 -49333.3225 -27092.2812 310.0073 -319.8028 -315.9433 310672.1011 -17.7959 -17.5742 PRESSURE: 49059000 -125.338 334.88 -148.106 334.88 -305.102 -333.487 -148.106 -333.487 455.048 GPRESSURE: 49059000 1.8848 433.666 -128.095 394.833 -323.908 -274.098 -180.26 -318.387 460.056 PRESSAVG: 49059000 70.5743 26.3273 -37.8402 26.3273 -78.5078 -44.3404 -37.8402 -44.3404 10.0145 GPRESSAVG: 49059000 68.7919 26.9664 -37.948 29.1517 -77.5033 -46.838 -35.6069 -47.5529 11.9147 TIMING: 49059000 CPU: 70613.6, 0.00888681/step Wall: 70613.6, 0.00888681/step, 2.32291 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49059000 1921.3464 10490.4799 6888.1002 79.7812 -67624.8311 -626.1216 0.0000 0.0000 22123.9078 -26747.3372 312.6441 -48871.2451 -26577.9504 311.8932 8.2027 46.0111 310466.2117 0.6937 1.0678 PRESSURE: 49059500 399.044 -176.707 -62.6766 -176.707 -380.733 45.4184 -62.6766 45.4184 154.476 GPRESSURE: 49059500 493.391 -204.538 19.7166 -109.353 -361.154 142.701 -34.1199 76.0098 38.4807 PRESSAVG: 49059500 29.2141 -36.9744 14.0932 -36.9744 -49.7773 16.1545 14.0932 16.1545 3.88591 GPRESSAVG: 49059500 30.3119 -36.7465 14.7366 -38.9986 -49.8664 15.8997 13.4066 16.542 3.64521 TIMING: 49059500 CPU: 70618.1, 0.00896248/step Wall: 70618.1, 0.00896248/step, 2.34145 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49059500 1927.3114 10403.4957 6897.8029 82.7261 -67769.8115 -601.9778 0.0000 0.0000 21954.5441 -27105.9092 310.2507 -49060.4533 -26937.3916 312.0728 57.5958 56.9060 310216.6775 -5.5591 -5.3031 LDB: ============= START OF LOAD BALANCING ============== 70621.8 LDB: ============== END OF LOAD BALANCING =============== 70621.8 LDB: =============== DONE WITH MIGRATION ================ 70621.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70622.1 LDB: Largest compute 280 load 0.041327 is 13.7% of average load 0.300615 LDB: Average compute 0.011372 is 3.8% of average load 0.300615 LDB: TIME 70622.1 LOAD: AVG 0.300615 MAX 0.317565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70622.1 LOAD: AVG 0.300615 MAX 0.317565 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70622.1 LOAD: AVG 0.300615 MAX 0.317565 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70622.1 LDB: =============== DONE WITH MIGRATION ================ 70622.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49060000 WRITING COORDINATES TO RESTART FILE AT STEP 49060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49060000 378.957 -143.124 59.576 -143.124 -659.609 -265.447 59.576 -265.447 -268.741 GPRESSURE: 49060000 334.043 37.9729 200.724 -180.326 -575.421 -301.521 -12.4197 -156.961 -240.584 PRESSAVG: 49060000 -66.2816 1.34791 62.0632 1.34791 -4.57856 19.7011 62.0632 19.7011 -3.28758 GPRESSAVG: 49060000 -66.4994 2.25079 61.8606 0.409931 -5.78351 21.2368 59.4514 19.1877 -3.50927 TIMING: 49060000 CPU: 70622.5, 0.00886602/step Wall: 70622.5, 0.00886602/step, 2.31502 hours remaining, 3769.523438 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: 49060000 1872.0730 10262.2399 6885.9403 77.5525 -67900.7976 -551.1954 0.0000 0.0000 21777.1937 -27576.9937 307.7445 -49354.1873 -27409.7801 309.4373 -183.1312 -160.6540 309851.1286 -24.7159 -25.2640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49060000 PRESSURE: 49060500 -651.2 181.575 261.374 181.575 -654.628 2.66017 261.374 2.66017 133.594 GPRESSURE: 49060500 -419.43 154.861 122.305 105.312 -648.657 -163.561 418.809 -64.9578 -28.0558 PRESSAVG: 49060500 76.4618 -25.1851 48.0861 -25.1851 -46.7747 -9.84607 48.0861 -9.84607 17.8803 GPRESSAVG: 49060500 75.7265 -25.6778 47.2562 -25.8101 -46.9713 -10.6922 50.0661 -8.22817 16.2183 TIMING: 49060500 CPU: 70626.9, 0.00886905/step Wall: 70626.9, 0.00886905/step, 2.31458 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49060500 1879.8622 10308.8614 6866.9559 79.2427 -67939.9689 -672.8287 0.0000 0.0000 21797.2483 -27680.6273 308.0279 -49477.8755 -27497.7405 308.5596 -390.7449 -365.3810 310318.8514 15.8558 14.9912 PRESSURE: 49061000 771.224 42.2456 131.979 42.2456 858.543 -218.421 131.979 -218.421 519.042 GPRESSURE: 49061000 916.151 -30.0469 95.0005 -63.6056 726.128 -49.5954 210.901 -273.263 621.277 PRESSAVG: 49061000 -13.0108 17.0885 -50.6738 17.0885 19.446 6.06808 -50.6738 6.06808 -22.3841 GPRESSAVG: 49061000 -12.3157 16.7616 -50.9856 18.8309 19.7077 8.6598 -50.5557 5.95273 -24.1295 TIMING: 49061000 CPU: 70631.4, 0.00887741/step Wall: 70631.4, 0.00887741/step, 2.31552 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49061000 1864.3862 10395.7754 6882.8901 85.5118 -68256.7174 -339.9732 0.0000 0.0000 21846.6374 -27521.4898 308.7259 -49368.1272 -27349.9923 308.5202 716.2699 754.5189 308841.2487 -5.3163 -5.5792 LDB: ============= START OF LOAD BALANCING ============== 70636 LDB: ============== END OF LOAD BALANCING =============== 70636 LDB: =============== DONE WITH MIGRATION ================ 70636 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70636.3 LDB: Largest compute 280 load 0.047299 is 15.7% of average load 0.301204 LDB: Average compute 0.011416 is 3.8% of average load 0.301204 LDB: TIME 70636.3 LOAD: AVG 0.301204 MAX 0.326225 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70636.3 LOAD: AVG 0.301204 MAX 0.326225 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70636.3 LOAD: AVG 0.301204 MAX 0.318986 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70636.3 LDB: =============== DONE WITH MIGRATION ================ 70636.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49061500 460.799 292.309 -315.057 292.309 242.583 281.365 -315.057 281.365 132.42 GPRESSURE: 49061500 235.179 302.953 -339.452 274.07 473.323 31.9792 -335.453 180.609 220.577 PRESSAVG: 49061500 -24.4704 -5.82495 -17.2603 -5.82495 29.8879 -17.1993 -17.2603 -17.1993 30.5341 GPRESSAVG: 49061500 -24.5917 -4.33764 -16.1085 -6.56752 31.3984 -20.1098 -18.0962 -16.3403 30.3578 TIMING: 49061500 CPU: 70635.8, 0.00891323/step Wall: 70635.8, 0.00891323/step, 2.32363 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49061500 1788.4546 10245.4802 6898.8163 94.2608 -67719.7601 -687.3079 0.0000 0.0000 21758.5419 -27621.5141 307.4809 -49380.0561 -27453.0794 307.8307 278.6005 309.6930 310575.9223 11.9839 12.3882 PRESSURE: 49062000 647.955 431.327 72.8562 431.327 687.532 184.174 72.8562 184.174 638.682 GPRESSURE: 49062000 736.51 369.708 41.3518 526.332 697.372 100.023 125.93 260.757 540.048 PRESSAVG: 49062000 49.691 30.3878 -41.9266 30.3878 -14.8422 -48.7037 -41.9266 -48.7037 0.170996 GPRESSAVG: 49062000 49.783 31.1638 -42.5252 32.1879 -14.5556 -46.9665 -42.3014 -49.8515 0.438141 TIMING: 49062000 CPU: 70640.3, 0.00895036/step Wall: 70640.3, 0.00895036/step, 2.33207 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49062000 1831.8700 10381.0855 6842.0666 86.1778 -68075.0339 -488.9801 0.0000 0.0000 21954.2631 -27468.5509 310.2468 -49422.8140 -27298.7338 307.9916 658.0564 657.9767 310000.0311 11.6733 11.8885 PRESSURE: 49062500 63.4598 -51.1232 -257.357 -51.1232 97.073 -5.19093 -257.357 -5.19093 338.887 GPRESSURE: 49062500 -27.5005 -32.8422 -337.264 14.1042 108.996 -82.8302 -176.244 176.518 395.157 PRESSAVG: 49062500 43.7181 54.3235 22.9995 54.3235 -21.3566 4.50309 22.9995 4.50309 -42.7126 GPRESSAVG: 49062500 43.9205 54.3648 23.0125 51.8788 -22.9902 4.54549 21.0977 1.71129 -42.5259 TIMING: 49062500 CPU: 70644.7, 0.0088633/step Wall: 70644.7, 0.0088633/step, 2.30815 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49062500 1903.6818 10391.4446 6779.5585 84.6077 -67599.7886 -812.9484 0.0000 0.0000 21937.6774 -27315.7671 310.0124 -49253.4444 -27145.4359 309.9965 166.4733 158.8840 310143.6640 -6.7837 -7.1985 LDB: ============= START OF LOAD BALANCING ============== 70650.2 LDB: ============== END OF LOAD BALANCING =============== 70650.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70650.2 LDB: ============= START OF LOAD BALANCING ============== 70650.6 LDB: Largest compute 280 load 0.044053 is 14.7% of average load 0.300577 LDB: Average compute 0.011403 is 3.8% of average load 0.300577 LDB: TIME 70650.6 LOAD: AVG 0.300577 MAX 0.327438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70650.6 LOAD: AVG 0.300577 MAX 0.327438 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70650.6 LOAD: AVG 0.300577 MAX 0.318597 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70650.6 LDB: =============== DONE WITH MIGRATION ================ 70650.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49063000 601.349 -29.1289 15.8887 -29.1289 -145.602 141.544 15.8887 141.544 173.664 GPRESSURE: 49063000 390.065 -166.75 38.8773 -29.8111 117.233 192.123 35.9385 176.477 221.613 PRESSAVG: 49063000 26.4065 30.0401 -6.74648 30.0401 20.0305 -65.9403 -6.74648 -65.9403 -11.9254 GPRESSAVG: 49063000 26.4099 29.971 -5.8838 29.6816 20.9649 -64.473 -6.2039 -65.021 -10.661 TIMING: 49063000 CPU: 70649.2, 0.00888788/step Wall: 70649.2, 0.00888788/step, 2.31332 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49063000 1902.7748 10403.3742 6826.6231 87.3107 -67749.8847 -725.9197 0.0000 0.0000 22005.3779 -27250.3437 310.9691 -49255.7216 -27075.3316 310.5398 209.8036 242.9700 308761.2571 11.5039 12.2379 PRESSURE: 49063500 -397.63 141.007 170.324 141.007 -86.9605 -369.422 170.324 -369.422 -552.894 GPRESSURE: 49063500 -340.126 17.0004 360.204 296.002 -39.6359 -300.297 131.674 -54.2108 -640.156 PRESSAVG: 49063500 -24.5208 -29.303 2.80095 -29.303 4.42601 -19.0038 2.80095 -19.0038 -16.5095 GPRESSAVG: 49063500 -25.1955 -29.6871 4.02422 -28.3291 1.95506 -19.0414 0.576845 -20.4377 -15.0903 TIMING: 49063500 CPU: 70653.6, 0.00886429/step Wall: 70653.6, 0.00886429/step, 2.30595 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49063500 1859.3884 10301.8071 6834.6378 87.3649 -67715.7232 -628.5780 0.0000 0.0000 21881.0929 -27380.0101 309.2128 -49261.1030 -27210.8669 309.7108 -345.8282 -339.9725 310972.7749 -12.2014 -12.7769 PRESSURE: 49064000 423.646 -226.162 359.799 -226.162 591.879 313.063 359.799 313.063 -738.842 GPRESSURE: 49064000 455.57 -211.198 378.804 -177.187 637.107 382.803 53.162 216.106 -700.182 PRESSAVG: 49064000 5.42635 -34.626 14.9454 -34.626 -37.011 33.9822 14.9454 33.9822 37.919 GPRESSAVG: 49064000 6.04198 -34.7638 14.5933 -35.7467 -36.9744 34.8444 16.6811 34.2457 36.5602 TIMING: 49064000 CPU: 70658.1, 0.00889251/step Wall: 70658.1, 0.00889251/step, 2.31205 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49064000 1841.5081 10381.4388 6862.4851 92.8900 -67881.0136 -600.4538 0.0000 0.0000 21994.6757 -27308.4697 310.8179 -49303.1454 -27137.6277 309.7786 92.2277 130.8318 309888.6780 2.1114 1.8760 PRESSURE: 49064500 -95.2073 345.725 -201.435 345.725 -122.22 100.463 -201.435 100.463 -154.522 GPRESSURE: 49064500 50.6362 98.1228 -257.425 150.73 -126.054 370.775 97.0429 206.116 -247.553 PRESSAVG: 49064500 23.6824 30.0822 20.3346 30.0822 15.7199 -23.8271 20.3346 -23.8271 26.8738 GPRESSAVG: 49064500 23.3043 28.9329 19.3293 29.7536 14.5897 -23.1246 17.1775 -22.4302 25.0918 TIMING: 49064500 CPU: 70662.5, 0.00879714/step Wall: 70662.5, 0.00879714/step, 2.28603 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49064500 1897.2974 10293.2944 6849.8970 78.7068 -67522.5837 -804.5901 0.0000 0.0000 21830.8910 -27377.0872 308.5033 -49207.9782 -27194.1348 310.8554 -123.9830 -107.6569 310578.8244 22.0920 20.9953 LDB: ============= START OF LOAD BALANCING ============== 70664.4 LDB: ============== END OF LOAD BALANCING =============== 70664.4 LDB: =============== DONE WITH MIGRATION ================ 70664.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70664.8 LDB: Largest compute 280 load 0.039156 is 13.0% of average load 0.301288 LDB: Average compute 0.011411 is 3.8% of average load 0.301288 LDB: TIME 70664.8 LOAD: AVG 0.301288 MAX 0.321275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70664.8 LOAD: AVG 0.301288 MAX 0.321275 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70664.8 LOAD: AVG 0.301288 MAX 0.319065 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70664.8 LDB: =============== DONE WITH MIGRATION ================ 70664.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49065000 WRITING COORDINATES TO RESTART FILE AT STEP 49065000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49065000 -129.016 -141.582 120.006 -141.582 -691.248 -170.901 120.006 -170.901 363.42 GPRESSURE: 49065000 -269.06 -250.132 42.1288 -138.568 -561.902 -145.452 173.804 -132.707 409.054 PRESSAVG: 49065000 29.8898 34.9046 18.6127 34.9046 -32.7875 9.51399 18.6127 9.51399 -1.64979 GPRESSAVG: 49065000 29.6726 37.2706 18.0328 36.0171 -33.0257 8.74627 20.6435 9.12652 -2.33534 TIMING: 49065000 CPU: 70667, 0.00899419/step Wall: 70667, 0.00899419/step, 2.33599 hours remaining, 3769.523438 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: 49065000 1871.0223 10232.9878 6860.3822 83.7826 -67673.0404 -483.6907 0.0000 0.0000 21861.2374 -27247.3188 308.9322 -49108.5563 -27075.5880 311.0447 -152.2813 -140.6362 311359.8880 -1.5158 -1.8962 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49065000 PRESSURE: 49065500 145.826 217.903 -104.201 217.903 220.168 -77.3569 -104.201 -77.3569 928.541 GPRESSURE: 49065500 296.986 96.9556 -102.522 211.661 219.284 -29.8847 -76.9806 -77.7331 839.472 PRESSAVG: 49065500 -10.0037 17.2661 -24.4249 17.2661 62.5705 -20.6347 -24.4249 -20.6347 -11.3151 GPRESSAVG: 49065500 -10.0487 15.4893 -25.8377 15.5131 61.2004 -20.5519 -22.6588 -18.6614 -9.97099 TIMING: 49065500 CPU: 70671.4, 0.00882238/step Wall: 70671.4, 0.00882238/step, 2.29014 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49065500 1840.4635 10420.2752 6848.7195 89.1328 -67744.7460 -649.2496 0.0000 0.0000 21995.2063 -27200.1982 310.8254 -49195.4045 -27032.9491 311.4505 431.5116 451.9138 309488.8833 13.7505 13.7269 PRESSURE: 49066000 -184.255 -463.705 59.5432 -463.705 -802.869 -417.331 59.5432 -417.331 -414.189 GPRESSURE: 49066000 -95.7418 -517.498 62.276 -500.859 -759.686 -417.381 9.3855 -368.368 -494.45 PRESSAVG: 49066000 6.48666 -9.47136 30.138 -9.47136 -2.58876 -63.098 30.138 -63.098 -42.5217 GPRESSAVG: 49066000 6.98279 -9.55481 29.219 -8.62726 -0.814507 -61.9795 29.5673 -63.3384 -42.9044 TIMING: 49066000 CPU: 70675.8, 0.0088874/step Wall: 70675.8, 0.0088874/step, 2.30579 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49066000 1923.5694 10404.1911 6895.9150 77.7038 -67765.4390 -768.1561 0.0000 0.0000 22034.1950 -27198.0209 311.3763 -49232.2159 -27028.1971 310.9272 -467.1045 -449.9591 309990.4891 -12.8746 -12.2454 LDB: ============= START OF LOAD BALANCING ============== 70678.6 LDB: ============== END OF LOAD BALANCING =============== 70678.6 LDB: =============== DONE WITH MIGRATION ================ 70678.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70679 LDB: Largest compute 280 load 0.043686 is 14.5% of average load 0.301863 LDB: Average compute 0.011447 is 3.8% of average load 0.301863 LDB: TIME 70679 LOAD: AVG 0.301863 MAX 0.329528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70679 LOAD: AVG 0.301863 MAX 0.329528 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70679 LOAD: AVG 0.301863 MAX 0.317915 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70679 LDB: =============== DONE WITH MIGRATION ================ 70679 Info: useSync: 1 useProxySync: 0 PRESSURE: 49066500 -185.224 -5.34406 117.686 -5.34406 1088.6 228.176 117.686 228.176 179.903 GPRESSURE: 49066500 -56.454 230.242 174.665 121.585 902.638 244.089 103.735 172.646 204.182 PRESSAVG: 49066500 -8.19979 -33.7089 -16.0628 -33.7089 -26.8963 -72.4281 -16.0628 -72.4281 21.0492 GPRESSAVG: 49066500 -6.84725 -33.1336 -14.571 -34.1745 -25.3016 -73.5185 -17.2231 -71.1757 21.1555 TIMING: 49066500 CPU: 70680.3, 0.00891518/step Wall: 70680.3, 0.00891518/step, 2.31176 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49066500 1856.0789 10435.7408 6848.8358 85.0991 -68036.1793 -430.3882 0.0000 0.0000 22062.9352 -27177.8777 311.7825 -49240.8129 -27010.0989 310.9287 361.0928 350.1222 308948.6949 -4.6823 -3.6645 PRESSURE: 49067000 -91.1957 291.713 -157.652 291.713 -574.781 -214.65 -157.652 -214.65 -588.438 GPRESSURE: 49067000 -261.78 332.184 -192.82 408.096 -343.486 -220.012 -156.45 -258.855 -631.565 PRESSAVG: 49067000 -22.9259 -12.7499 -7.38256 -12.7499 21.9367 -16.2696 -7.38256 -16.2696 28.8493 GPRESSAVG: 49067000 -24.9647 -11.789 -7.2849 -11.5079 21.5932 -17.8879 -8.98715 -16.3982 28.224 TIMING: 49067000 CPU: 70684.7, 0.00883655/step Wall: 70684.7, 0.00883655/step, 2.29014 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49067000 1925.7975 10338.1909 6871.2788 78.1627 -67433.8784 -981.4285 0.0000 0.0000 21989.5889 -27212.2882 310.7460 -49201.8770 -27040.7720 311.5650 -418.1383 -412.2769 311264.8562 9.2867 8.2842 PRESSURE: 49067500 153.479 113.826 357.459 113.826 -150.08 -35.494 357.459 -35.494 -17.8866 GPRESSURE: 49067500 168.546 110.128 129.592 166.889 -304.298 -85.7773 197.018 161.056 186.714 PRESSAVG: 49067500 -37.1037 -76.5569 -22.6267 -76.5569 48.7842 30.0426 -22.6267 30.0426 15.9872 GPRESSAVG: 49067500 -35.3332 -77.4449 -24.5617 -74.9371 46.9957 28.3414 -22.3834 30.5151 16.1501 TIMING: 49067500 CPU: 70689.1, 0.00875713/step Wall: 70689.1, 0.00875713/step, 2.26834 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49067500 1877.4617 10384.2896 6843.9393 77.0499 -67802.0142 -602.9049 0.0000 0.0000 22136.5233 -27085.6555 312.8224 -49222.1787 -26905.7074 311.0457 -4.8295 16.9870 309880.3731 9.2226 9.2709 LDB: ============= START OF LOAD BALANCING ============== 70692.8 LDB: ============== END OF LOAD BALANCING =============== 70692.8 LDB: =============== DONE WITH MIGRATION ================ 70692.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70693.1 LDB: Largest compute 280 load 0.042516 is 14.2% of average load 0.300007 LDB: Average compute 0.011369 is 3.8% of average load 0.300007 LDB: TIME 70693.1 LOAD: AVG 0.300007 MAX 0.322683 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70693.1 LOAD: AVG 0.300007 MAX 0.322683 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70693.1 LOAD: AVG 0.300007 MAX 0.315753 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70693.1 LDB: =============== DONE WITH MIGRATION ================ 70693.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49068000 -490.749 264.409 329.449 264.409 -667.733 -494.18 329.449 -494.18 -57.4406 GPRESSURE: 49068000 -281.516 113.298 409.913 221.085 -559.302 -497.172 306.224 -417.663 -256.631 PRESSAVG: 49068000 18.6243 7.17357 5.5982 7.17357 -87.5584 -49.0197 5.5982 -49.0197 25.6812 GPRESSAVG: 49068000 18.9529 5.29166 5.76029 6.56247 -84.3794 -47.3516 5.74472 -49.5329 25.6036 TIMING: 49068000 CPU: 70693.5, 0.00886043/step Wall: 70693.5, 0.00886043/step, 2.29387 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49068000 1890.4675 10455.9732 6833.4246 81.3794 -67850.5360 -613.5669 0.0000 0.0000 21957.7948 -27245.0634 310.2967 -49202.8582 -27071.8409 310.4402 -405.3077 -365.8162 311669.3076 -14.4176 -13.2743 PRESSURE: 49068500 492.639 -147.159 65.6854 -147.159 -386.337 129.059 65.6854 129.059 48.27 GPRESSURE: 49068500 364.945 -93.8332 -5.73977 -58.5347 -299.505 176.738 -111.392 -17.0078 130.421 PRESSAVG: 49068500 57.2511 -60.0767 -4.80478 -60.0767 -38.8942 13.3739 -4.80478 13.3739 16.1136 GPRESSAVG: 49068500 58.0722 -58.6534 -4.97634 -62.1803 -38.6132 12.82 -6.63899 13.8135 17.7349 TIMING: 49068500 CPU: 70697.9, 0.00881577/step Wall: 70697.9, 0.00881577/step, 2.28108 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49068500 1843.7115 10275.5277 6852.7054 91.1722 -67836.0560 -663.4319 0.0000 0.0000 21931.9413 -27504.4298 309.9313 -49436.3711 -27338.7494 309.4289 51.5243 65.2872 310615.8129 11.4902 12.3980 PRESSURE: 49069000 -755.118 68.5991 95.1299 68.5991 -499.652 -67.5569 95.1299 -67.5569 -773.182 GPRESSURE: 49069000 -632.433 139.339 196.676 121.373 -627.653 -240.044 -85.3813 -3.61341 -692.75 PRESSAVG: 49069000 62.5533 -22.5278 -40.669 -22.5278 -91.3634 -8.79622 -40.669 -8.79622 -15.1336 GPRESSAVG: 49069000 64.5061 -23.2842 -40.8286 -21.7304 -91.5305 -9.5963 -41.2465 -10.3437 -15.3858 TIMING: 49069000 CPU: 70702.3, 0.00878643/step Wall: 70702.3, 0.00878643/step, 2.27227 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49069000 1876.3420 10283.1846 6903.2050 83.5285 -67861.1114 -553.9600 0.0000 0.0000 21852.4043 -27416.4069 308.8074 -49268.8112 -27247.8944 309.6889 -675.9840 -650.9453 311413.3209 -14.6479 -14.1367 LDB: ============= START OF LOAD BALANCING ============== 70706.9 LDB: ============== END OF LOAD BALANCING =============== 70706.9 LDB: =============== DONE WITH MIGRATION ================ 70706.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70707.2 LDB: Largest compute 280 load 0.042539 is 14.1% of average load 0.300682 LDB: Average compute 0.011355 is 3.8% of average load 0.300682 LDB: TIME 70707.2 LOAD: AVG 0.300682 MAX 0.330269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70707.2 LOAD: AVG 0.300682 MAX 0.330269 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70707.2 LOAD: AVG 0.300682 MAX 0.317704 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70707.2 LDB: =============== DONE WITH MIGRATION ================ 70707.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49069500 -69.5562 -72.2687 547.347 -72.2687 42.3156 -27.4615 547.347 -27.4615 -6.52587 GPRESSURE: 49069500 -83.3916 -160.516 448.369 32.7755 71.7676 -190.157 386.164 39.7575 21.6668 PRESSAVG: 49069500 59.2189 7.84322 -7.44788 7.84322 -37.9925 -21.5706 -7.44788 -21.5706 -2.20225 GPRESSAVG: 49069500 58.0794 9.23128 -6.40721 6.52197 -37.971 -21.5349 -7.59609 -22.3835 -1.22338 TIMING: 49069500 CPU: 70706.7, 0.00887361/step Wall: 70706.7, 0.00887361/step, 2.29358 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49069500 1826.4185 10428.8205 6891.5357 74.2032 -68025.9955 -421.1411 0.0000 0.0000 21863.6489 -27362.5098 308.9663 -49226.1587 -27184.7764 310.1475 -11.2555 3.3476 310767.2571 6.3414 6.2950 WRITING COORDINATES TO DCD FILE AT STEP 49070000 WRITING COORDINATES TO RESTART FILE AT STEP 49070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49070000 -317.043 285.522 -103.061 285.522 -164.534 -432.804 -103.061 -432.804 345.071 GPRESSURE: 49070000 -364.072 184.886 -60.6041 172.587 -91.9506 -351.233 -242.351 -205.819 400.421 PRESSAVG: 49070000 55.1424 -33.6862 -10.2062 -33.6862 -70.5551 -44.8348 -10.2062 -44.8348 -3.27366 GPRESSAVG: 49070000 57.8037 -32.9264 -7.97794 -33.9349 -70.8704 -45.8267 -10.8037 -46.801 -3.57798 TIMING: 49070000 CPU: 70711.2, 0.00887923/step Wall: 70711.2, 0.00887923/step, 2.2938 hours remaining, 3769.523438 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: 49070000 1858.0331 10401.4233 6825.0343 81.1883 -68024.4075 -545.2270 0.0000 0.0000 21950.9973 -27452.9581 310.2006 -49403.9554 -27286.7045 310.0932 -45.5018 -18.5339 311243.5970 -6.2288 -5.5482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49070000 PRESSURE: 49070500 16.183 -79.0065 450.521 -79.0065 -187.204 -175.849 450.521 -175.849 39.5159 GPRESSURE: 49070500 24.5041 -174.29 434.337 -48.2061 -90.219 -244.186 369.257 -209.67 -15.903 PRESSAVG: 49070500 -46.171 -43.3145 -0.752798 -43.3145 -25.6972 -76.1676 -0.752798 -76.1676 -16.4836 GPRESSAVG: 49070500 -44.9522 -43.1884 -0.213667 -44.408 -24.187 -78.0891 0.333286 -76.775 -17.5066 TIMING: 49070500 CPU: 70715.6, 0.00881807/step Wall: 70715.6, 0.00881807/step, 2.27678 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49070500 1843.6981 10365.5147 6878.1855 84.2214 -68022.7916 -635.5086 0.0000 0.0000 21759.5454 -27727.1352 307.4951 -49486.6806 -27559.9258 308.8004 -43.8350 -27.2060 311681.2174 -29.4506 -28.8820 LDB: ============= START OF LOAD BALANCING ============== 70721 LDB: ============== END OF LOAD BALANCING =============== 70721 LDB: =============== DONE WITH MIGRATION ================ 70721.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70721.4 LDB: Largest compute 280 load 0.040988 is 13.6% of average load 0.300378 LDB: Average compute 0.011376 is 3.8% of average load 0.300378 LDB: TIME 70721.4 LOAD: AVG 0.300378 MAX 0.321633 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70721.4 LOAD: AVG 0.300378 MAX 0.321633 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70721.4 LOAD: AVG 0.300378 MAX 0.318292 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70721.4 LDB: =============== DONE WITH MIGRATION ================ 70721.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49071000 -342.862 24.3056 -294.697 24.3056 -439.854 -105.122 -294.697 -105.122 -282.347 GPRESSURE: 49071000 -471.749 16.3495 -187.073 -27.4546 -169.785 -298.915 -460.716 -60.889 -321.668 PRESSAVG: 49071000 -5.43561 -106.026 -12.3224 -106.026 -20.2024 12.5959 -12.3224 12.5959 0.164971 GPRESSAVG: 49071000 -4.95907 -108.549 -15.7241 -105.072 -19.4829 13.8697 -13.1074 10.3604 -0.507246 TIMING: 49071000 CPU: 70720, 0.00886103/step Wall: 70720, 0.00886103/step, 2.28664 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49071000 1861.1236 10314.5610 6876.5659 75.6456 -67757.9154 -659.8729 0.0000 0.0000 21774.6756 -27515.2166 307.7089 -49289.8922 -27336.2484 308.9028 -355.0211 -321.0674 310550.3379 -8.4910 -8.3164 PRESSURE: 49071500 493.88 -31.5954 319.446 -31.5954 1.15048 -41.5595 319.446 -41.5595 -375.992 GPRESSURE: 49071500 569.706 -53.0491 240.132 -95.2343 -31.7785 -67.1072 194.144 211.28 -338.621 PRESSAVG: 49071500 37.7436 -47.3559 -42.7562 -47.3559 19.7984 -2.46019 -42.7562 -2.46019 -2.18362 GPRESSAVG: 49071500 38.4296 -45.1725 -42.8565 -49.7419 18.7993 -3.19064 -42.4419 0.0559186 -1.16602 TIMING: 49071500 CPU: 70724.4, 0.00887082/step Wall: 70724.4, 0.00887082/step, 2.28793 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49071500 1906.3287 10298.5957 6845.8630 75.2566 -67980.4080 -702.0410 0.0000 0.0000 22035.5429 -27520.8620 311.3954 -49556.4049 -27347.6371 308.4934 39.6795 66.4355 310350.0899 18.4528 18.6876 PRESSURE: 49072000 237.675 262.47 -0.723604 262.47 -219.512 161.482 -0.723604 161.482 -71.105 GPRESSURE: 49072000 422.225 108.157 24.869 188.262 -84.5338 174.514 18.3009 127.966 -270.297 PRESSAVG: 49072000 154.237 5.74824 18.5475 5.74824 -95.9289 -63.9061 18.5475 -63.9061 -9.79034 GPRESSAVG: 49072000 152.127 4.36989 18.7968 8.39129 -94.9506 -61.9181 18.0293 -65.8535 -9.63158 TIMING: 49072000 CPU: 70728.9, 0.00884487/step Wall: 70728.9, 0.00884487/step, 2.28001 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49072000 1893.5747 10186.3817 6901.2757 81.9913 -68018.2935 -590.2442 0.0000 0.0000 21829.6140 -27715.7003 308.4853 -49545.3143 -27540.9458 308.3989 -17.6473 22.4650 310028.1791 16.1726 15.8483 PRESSURE: 49072500 -51.8929 -136.286 505.237 -136.286 -219.121 -498.811 505.237 -498.811 184.804 GPRESSURE: 49072500 14.0426 -23.4803 475.996 -248.488 -146.715 -538.441 289.902 -522.983 86.9757 PRESSAVG: 49072500 90.5568 -20.8755 54.806 -20.8755 1.88927 -42.8189 54.806 -42.8189 31.4284 GPRESSAVG: 49072500 89.8561 -20.582 54.5492 -19.3582 1.01107 -44.4368 53.9415 -39.3525 31.5242 TIMING: 49072500 CPU: 70733.3, 0.00883321/step Wall: 70733.3, 0.00883321/step, 2.27578 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49072500 1837.0499 10284.9879 6869.5809 87.1616 -68044.2719 -737.0289 0.0000 0.0000 21960.7451 -27741.7755 310.3384 -49702.5206 -27573.1066 308.5666 -28.7368 -15.2323 309244.0916 41.2915 40.7971 LDB: ============= START OF LOAD BALANCING ============== 70735.2 LDB: ============== END OF LOAD BALANCING =============== 70735.2 LDB: =============== DONE WITH MIGRATION ================ 70735.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70735.6 LDB: Largest compute 280 load 0.042804 is 14.3% of average load 0.299872 LDB: Average compute 0.011405 is 3.8% of average load 0.299872 LDB: TIME 70735.6 LOAD: AVG 0.299872 MAX 0.334368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70735.6 LOAD: AVG 0.299872 MAX 0.334368 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70735.6 LOAD: AVG 0.299872 MAX 0.317794 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70735.6 LDB: =============== DONE WITH MIGRATION ================ 70735.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49073000 312.181 440.303 143.81 440.303 -20.5664 -209.589 143.81 -209.589 33.5492 GPRESSURE: 49073000 255.699 509.343 80.1843 375.591 126.788 -210.153 310.157 -90.2541 32.2622 PRESSAVG: 49073000 92.2036 3.75389 37.1109 3.75389 -72.9223 17.9818 37.1109 17.9818 5.89119 GPRESSAVG: 49073000 92.5579 4.65295 36.8701 2.06035 -71.5004 17.561 36.6483 16.3409 6.46405 TIMING: 49073000 CPU: 70737.7, 0.00887629/step Wall: 70737.7, 0.00887629/step, 2.28564 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49073000 1848.6793 10409.0285 6815.4399 76.8440 -68159.8697 -518.5587 0.0000 0.0000 21915.7535 -27612.6833 309.7026 -49528.4368 -27448.8852 308.1920 108.3880 138.2498 310373.2881 8.3908 9.1738 PRESSURE: 49073500 125.8 -547.316 176.374 -547.316 -5.08869 333.762 176.374 333.762 -582.932 GPRESSURE: 49073500 35.1468 -353.877 146.043 -455.46 91.8258 378.621 194.583 191.012 -504.598 PRESSAVG: 49073500 33.8217 -26.6189 41.1647 -26.6189 -21.5731 -11.8867 41.1647 -11.8867 -4.21031 GPRESSAVG: 49073500 33.7465 -25.7004 41.5794 -26.4731 -24.2489 -11.9059 41.891 -12.2346 -3.79525 TIMING: 49073500 CPU: 70742.1, 0.00885941/step Wall: 70742.1, 0.00885941/step, 2.28007 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49073500 1843.4138 10294.7586 6888.0197 89.2445 -67985.0440 -435.7251 0.0000 0.0000 21861.8536 -27443.4789 308.9409 -49305.3325 -27276.8008 308.4654 -154.0733 -125.8750 311091.6546 2.6794 1.9008 PRESSURE: 49074000 -406.018 -13.2826 -356.427 -13.2826 312.121 -96.9928 -356.427 -96.9928 -625.115 GPRESSURE: 49074000 -250.155 -79.585 -239.545 264.511 136.684 -185.819 -331.636 -44.1135 -628.922 PRESSAVG: 49074000 71.9913 -49.9749 -14.1289 -49.9749 -57.6999 10.604 -14.1289 10.604 18.4674 GPRESSAVG: 49074000 69.1591 -49.0628 -14.7675 -49.497 -57.9118 9.14643 -11.044 9.8761 18.5078 TIMING: 49074000 CPU: 70746.6, 0.0088078/step Wall: 70746.6, 0.0088078/step, 2.26556 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49074000 1873.0553 10354.2800 6884.9576 78.1664 -67711.0174 -687.2399 0.0000 0.0000 21962.2299 -27245.5681 310.3594 -49207.7980 -27070.5203 310.3828 -239.6706 -247.4643 311203.1248 10.9196 9.9184 LDB: ============= START OF LOAD BALANCING ============== 70749.4 LDB: ============== END OF LOAD BALANCING =============== 70749.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 70749.4 LDB: ============= START OF LOAD BALANCING ============== 70749.7 LDB: Largest compute 280 load 0.044063 is 14.7% of average load 0.299954 LDB: Average compute 0.011346 is 3.8% of average load 0.299954 LDB: TIME 70749.7 LOAD: AVG 0.299954 MAX 0.323227 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70749.7 LOAD: AVG 0.299954 MAX 0.323227 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70749.7 LOAD: AVG 0.299954 MAX 0.317933 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70749.7 LDB: =============== DONE WITH MIGRATION ================ 70749.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49074500 -766.226 -82.1554 -84.3954 -82.1554 -263.142 -349.864 -84.3954 -349.864 -68.3867 GPRESSURE: 49074500 -720.774 -220.834 -39.8823 -120.611 -279.553 -429.394 -79.5273 -171.374 -110.431 PRESSAVG: 49074500 33.255 -17.1592 55.4387 -17.1592 -55.5187 -30.9857 55.4387 -30.9857 14.1101 GPRESSAVG: 49074500 33.2916 -18.1628 54.4924 -18.0488 -53.6191 -31.239 54.5234 -29.7178 14.1655 TIMING: 49074500 CPU: 70751, 0.00884732/step Wall: 70751, 0.00884731/step, 2.2745 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49074500 1887.3667 10370.5612 6812.5454 84.3795 -67705.3731 -639.3708 0.0000 0.0000 22155.6009 -27034.2902 313.0920 -49189.8911 -26855.7740 311.4782 -365.9184 -370.2529 310703.6536 -2.7179 -2.0540 WRITING COORDINATES TO DCD FILE AT STEP 49075000 WRITING COORDINATES TO RESTART FILE AT STEP 49075000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49075000 -161.773 -24.3108 80.9774 -24.3108 -425.596 32.9914 80.9774 32.9914 -135.526 GPRESSURE: 49075000 -127.534 -134.674 64.0964 -275.426 -331.878 66.2647 66.9107 39.6741 -187.467 PRESSAVG: 49075000 38.7925 -33.2397 -9.06595 -33.2397 6.75629 5.4022 -9.06595 5.4022 0.366243 GPRESSAVG: 49075000 39.7194 -32.9229 -10.1952 -33.866 8.50713 4.33519 -7.11503 4.48008 -1.68278 TIMING: 49075000 CPU: 70755.4, 0.00889099/step Wall: 70755.4, 0.00889099/step, 2.28449 hours remaining, 3769.523438 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: 49075000 1867.3513 10363.6579 6918.7593 83.0510 -67764.5128 -674.8422 0.0000 0.0000 22275.0340 -26931.5016 314.7798 -49206.5355 -26747.8192 312.1950 -240.9649 -215.6262 312347.3693 15.3050 15.5146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49075000 PRESSURE: 49075500 -188.143 -0.492187 -199.971 -0.492187 -318.008 -115.961 -199.971 -115.961 222.488 GPRESSURE: 49075500 86.0474 291.619 -241.543 -114.078 -289.515 -191.367 -149.123 137.747 11.9681 PRESSAVG: 49075500 69.6116 -16.0775 48.6599 -16.0775 -72.916 5.69633 48.6599 5.69633 -27.1348 GPRESSAVG: 49075500 70.5308 -17.1132 48.4758 -14.4132 -73.5543 4.50857 50.3053 6.00911 -27.015 TIMING: 49075500 CPU: 70759.9, 0.00885455/step Wall: 70759.9, 0.00885455/step, 2.2739 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49075500 1895.3845 10102.0640 6878.1584 89.9186 -67786.3666 -549.5256 0.0000 0.0000 21912.4689 -27457.8978 309.6562 -49370.3667 -27278.3465 310.5670 -94.5545 -63.8332 311402.8789 -10.1464 -10.0128 LDB: ============= START OF LOAD BALANCING ============== 70763.6 LDB: ============== END OF LOAD BALANCING =============== 70763.6 LDB: =============== DONE WITH MIGRATION ================ 70763.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70763.9 LDB: Largest compute 2536 load 0.038048 is 12.7% of average load 0.300544 LDB: Average compute 0.011414 is 3.8% of average load 0.300544 LDB: TIME 70763.9 LOAD: AVG 0.300544 MAX 0.319559 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70763.9 LOAD: AVG 0.300544 MAX 0.319559 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70763.9 LOAD: AVG 0.300544 MAX 0.318547 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70763.9 LDB: =============== DONE WITH MIGRATION ================ 70763.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49076000 -172.496 -319.958 -32.906 -319.958 118.904 -195.339 -32.906 -195.339 933.255 GPRESSURE: 49076000 -259.246 -407.511 110.337 -141.327 342.836 -221.348 -35.3462 -189.232 893.519 PRESSAVG: 49076000 -0.121575 -62.9555 26.0125 -62.9555 -44.0119 -46.1009 26.0125 -46.1009 5.98933 GPRESSAVG: 49076000 -2.28048 -63.9093 29.2643 -62.4765 -44.1748 -44.2286 25.191 -46.0082 8.45346 TIMING: 49076000 CPU: 70764.3, 0.00891714/step Wall: 70764.3, 0.00891714/step, 2.28873 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49076000 1890.7915 10233.8752 6845.6855 85.1405 -67945.3958 -503.4595 0.0000 0.0000 21962.2357 -27431.1269 310.3594 -49393.3626 -27263.9016 308.5674 293.2211 325.7027 311293.7089 -12.7147 -12.6673 PRESSURE: 49076500 179.114 -42.218 -239.968 -42.218 -182.831 -140.297 -239.968 -140.297 234.708 GPRESSURE: 49076500 180.092 -160.618 -174.309 119.24 -85.1025 -239.401 -439.58 106.964 244.926 PRESSAVG: 49076500 68.3578 -64.8632 -16.0416 -64.8632 -92.0917 -26.2225 -16.0416 -26.2225 16.0446 GPRESSAVG: 49076500 66.2658 -64.8679 -17.1077 -63.6742 -91.6053 -27.0982 -15.0171 -26.872 16.2383 TIMING: 49076500 CPU: 70768.7, 0.00884721/step Wall: 70768.7, 0.00884721/step, 2.26955 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49076500 1867.4891 10222.5823 6866.7314 89.5487 -67493.0304 -726.9157 0.0000 0.0000 21835.5593 -27338.0352 308.5693 -49173.5945 -27155.5519 309.2157 76.9971 113.3049 311097.8160 -2.5631 -3.0337 PRESSURE: 49077000 -283.663 181.092 121.995 181.092 -50.9727 283.243 121.995 283.243 -385.629 GPRESSURE: 49077000 -374.36 208.106 343.021 232.695 79.8337 245.2 61.2219 133.208 -359.399 PRESSAVG: 49077000 -19.1835 -17.8219 -34.2193 -17.8219 -46.349 -19.8528 -34.2193 -19.8528 -8.42539 GPRESSAVG: 49077000 -19.3343 -16.4372 -33.0647 -19.7807 -45.6766 -21.4639 -36.1241 -21.3143 -8.88125 TIMING: 49077000 CPU: 70773.2, 0.00888307/step Wall: 70773.2, 0.00888307/step, 2.27752 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49077000 1914.2617 10363.4194 6789.8429 78.2443 -67829.8551 -555.8617 0.0000 0.0000 22044.6128 -27195.3357 311.5236 -49239.9485 -27028.9351 309.0874 -240.0883 -217.9750 313767.7155 -24.6526 -24.6307 LDB: ============= START OF LOAD BALANCING ============== 70777.8 LDB: ============== END OF LOAD BALANCING =============== 70777.8 LDB: =============== DONE WITH MIGRATION ================ 70777.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70778.1 LDB: Largest compute 2483 load 0.039296 is 13.1% of average load 0.299912 LDB: Average compute 0.011334 is 3.8% of average load 0.299912 LDB: TIME 70778.1 LOAD: AVG 0.299912 MAX 0.32597 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70778.1 LOAD: AVG 0.299912 MAX 0.32597 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70778.1 LOAD: AVG 0.299912 MAX 0.317701 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70778.1 LDB: =============== DONE WITH MIGRATION ================ 70778.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49077500 -531.318 -366.339 -5.36553 -366.339 71.5221 532.13 -5.36553 532.13 -437.211 GPRESSURE: 49077500 -465.238 -427.7 -43.8488 -300.208 11.951 543.607 61.074 476.532 -348.977 PRESSAVG: 49077500 -7.00222 -22.6797 0.960744 -22.6797 4.4762 -8.43521 0.960744 -8.43521 -3.27088 GPRESSAVG: 49077500 -5.75088 -22.135 -0.432925 -21.9276 3.893 -6.9672 3.36443 -7.51777 -2.44449 TIMING: 49077500 CPU: 70777.6, 0.00889673/step Wall: 70777.6, 0.00889673/step, 2.27979 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49077500 1905.2661 10206.9104 6890.0921 97.2255 -67456.2559 -752.1914 0.0000 0.0000 21809.1935 -27299.7596 308.1967 -49108.9531 -27127.5228 309.5800 -299.0022 -267.4214 312921.5986 -1.9323 -1.4341 PRESSURE: 49078000 -177.072 100.897 -186.189 100.897 -321.031 -7.16231 -186.189 -7.16231 -371.875 GPRESSURE: 49078000 -214.248 100.564 -43.5587 128.626 -303.368 161.224 -501.667 -15.3844 -291.633 PRESSAVG: 49078000 33.1537 36.9216 5.69243 36.9216 -11.9046 -7.53225 5.69243 -7.53225 14.8688 GPRESSAVG: 49078000 32.9799 39.5502 7.34648 38.7782 -11.1742 -7.21885 2.39489 -9.9768 14.0308 TIMING: 49078000 CPU: 70782, 0.00884042/step Wall: 70782, 0.00884042/step, 2.26413 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49078000 1860.8592 10539.1327 6872.7232 84.7678 -67711.9358 -780.1613 0.0000 0.0000 21734.8742 -27399.7400 307.1465 -49134.6142 -27242.3181 309.5702 -289.9924 -269.7495 310794.5652 12.0393 11.9455 PRESSURE: 49078500 -77.8999 -177.428 310.76 -177.428 -1047.97 176.112 310.76 176.112 -882.602 GPRESSURE: 49078500 -124.883 -249.171 235.965 -196.132 -852.285 54.9152 405.206 195.311 -959.674 PRESSAVG: 49078500 63.6048 36.2669 11.3952 36.2669 -36.9316 9.61589 11.3952 9.61589 12.9748 GPRESSAVG: 49078500 63.7434 37.3237 11.8112 36.1883 -37.2028 9.66467 13.0797 10.029 11.9099 TIMING: 49078500 CPU: 70786.5, 0.00887657/step Wall: 70786.5, 0.00887657/step, 2.27216 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49078500 1835.0411 10366.8924 6841.3414 77.1312 -67396.2650 -701.9248 0.0000 0.0000 21974.1517 -27003.6320 310.5278 -48977.7837 -26839.8356 310.1505 -669.4911 -645.6139 312120.1807 13.2160 12.8168 LDB: ============= START OF LOAD BALANCING ============== 70792 LDB: ============== END OF LOAD BALANCING =============== 70792 LDB: =============== DONE WITH MIGRATION ================ 70792 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70792.3 LDB: Largest compute 280 load 0.038657 is 12.9% of average load 0.299500 LDB: Average compute 0.011303 is 3.8% of average load 0.299500 LDB: TIME 70792.3 LOAD: AVG 0.2995 MAX 0.322224 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70792.3 LOAD: AVG 0.2995 MAX 0.322224 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70792.3 LOAD: AVG 0.2995 MAX 0.316826 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70792.3 LDB: =============== DONE WITH MIGRATION ================ 70792.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49079000 272.567 -505.61 -28.1112 -505.61 435.532 -234.947 -28.1112 -234.947 500.096 GPRESSURE: 49079000 233.674 -351.139 166.207 -409.563 476.555 -309.988 124.782 -143.608 623.561 PRESSAVG: 49079000 32.8637 15.2576 -7.55032 15.2576 -52.2882 1.31841 -7.55032 1.31841 -18.9649 GPRESSAVG: 49079000 31.375 16.7787 -6.55208 15.7627 -53.2909 1.59338 -8.84393 0.500419 -16.8432 TIMING: 49079000 CPU: 70790.9, 0.00888008/step Wall: 70790.9, 0.00888008/step, 2.27182 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49079000 1824.4613 10264.2765 6855.9497 78.7900 -68035.9953 -291.0310 0.0000 0.0000 21943.8307 -27359.7180 310.0994 -49303.5488 -27188.8018 310.2751 402.7316 444.5966 311702.5552 -12.7965 -12.9197 PRESSURE: 49079500 734.047 -180.283 -84.8763 -180.283 136.532 395.398 -84.8763 395.398 -526.283 GPRESSURE: 49079500 592.327 -102.431 70.3296 -236.301 156.135 341.896 123.126 458.347 -356.03 PRESSAVG: 49079500 13.7192 -19.3922 11.8751 -19.3922 31.1911 44.4885 11.8751 44.4885 -32.1207 GPRESSAVG: 49079500 14.0761 -17.8544 10.2747 -19.753 31.7478 45.9532 12.7625 42.7613 -31.5717 TIMING: 49079500 CPU: 70795.3, 0.00882572/step Wall: 70795.3, 0.00882572/step, 2.25669 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49079500 1853.8809 10252.9382 6892.2372 84.3170 -67419.1189 -729.6189 0.0000 0.0000 21867.1181 -27198.2464 309.0153 -49065.3645 -27027.3445 308.6817 114.7657 130.8105 311935.7332 4.2632 4.7507 WRITING COORDINATES TO DCD FILE AT STEP 49080000 WRITING COORDINATES TO RESTART FILE AT STEP 49080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49080000 240.025 -413.866 -63.5952 -413.866 -244.886 166.978 -63.5952 166.978 313.98 GPRESSURE: 49080000 264.522 -175.155 98.2474 -398.286 -107.032 177.121 -194.805 342.459 258.996 PRESSAVG: 49080000 -66.5165 -34.168 39.59 -34.168 3.80952 -32.5555 39.59 -32.5555 -7.36575 GPRESSAVG: 49080000 -64.51 -34.2852 39.9463 -31.7179 2.8553 -34.0653 38.3185 -33.7639 -8.97262 TIMING: 49080000 CPU: 70799.8, 0.0088547/step Wall: 70799.8, 0.0088547/step, 2.26287 hours remaining, 3769.523438 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: 49080000 1906.3646 10249.0089 6851.9251 78.3184 -67574.0227 -602.3194 0.0000 0.0000 22067.9794 -27022.7457 311.8538 -49090.7251 -26846.2304 311.0144 103.0395 138.8287 313111.8614 -23.3576 -23.5424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49080000 PRESSURE: 49080500 -11.1984 -374.962 37.03 -374.962 541.573 -200.249 37.03 -200.249 345.613 GPRESSURE: 49080500 75.6749 -197.046 -7.67125 -359.88 517.66 -159.876 -162.949 -161.733 390.767 PRESSAVG: 49080500 16.5384 -1.11286 13.1685 -1.11286 -2.71189 6.27445 13.1685 6.27445 -2.62101 GPRESSAVG: 49080500 16.4004 -1.31742 13.0478 0.546043 -3.47909 6.57786 15.313 5.74064 -1.2105 TIMING: 49080500 CPU: 70804.2, 0.00884256/step Wall: 70804.2, 0.00884256/step, 2.25854 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49080500 1870.1853 10150.8938 6809.5727 93.0729 -67644.8132 -518.8562 0.0000 0.0000 21927.3142 -27312.6305 309.8659 -49239.9447 -27141.3736 310.2442 291.9962 328.0340 313022.1019 3.7352 3.9036 LDB: ============= START OF LOAD BALANCING ============== 70806.1 LDB: ============== END OF LOAD BALANCING =============== 70806.1 LDB: =============== DONE WITH MIGRATION ================ 70806.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70806.5 LDB: Largest compute 2536 load 0.038814 is 13.0% of average load 0.298669 LDB: Average compute 0.011310 is 3.8% of average load 0.298669 LDB: TIME 70806.5 LOAD: AVG 0.298669 MAX 0.331738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70806.5 LOAD: AVG 0.298669 MAX 0.331738 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70806.5 LOAD: AVG 0.298669 MAX 0.315665 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70806.5 LDB: =============== DONE WITH MIGRATION ================ 70806.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49081000 736.035 -16.3089 -26.4802 -16.3089 471.142 -12.861 -26.4802 -12.861 223.322 GPRESSURE: 49081000 848.698 -59.5425 -92.9944 -233.991 400.101 -43.2632 -197.205 -14.3031 274.871 PRESSAVG: 49081000 -0.148293 13.0977 -71.9853 13.0977 -28.8827 4.79312 -71.9853 4.79312 -11.9477 GPRESSAVG: 49081000 0.984704 13.0092 -72.4169 12.9263 -29.1242 7.22067 -74.2854 5.31973 -11.707 TIMING: 49081000 CPU: 70808.6, 0.00884347/step Wall: 70808.6, 0.00884347/step, 2.25754 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49081000 1895.1514 10432.6418 6880.1178 94.0448 -67738.7076 -490.6627 0.0000 0.0000 22027.0202 -26900.3944 311.2749 -48927.4146 -26736.3313 309.8640 476.8331 507.8899 310809.3272 -13.6596 -13.2821 PRESSURE: 49081500 18.1595 249.375 17.8604 249.375 386.4 52.2158 17.8604 52.2158 158.948 GPRESSURE: 49081500 -98.0152 274.233 98.2908 321.051 596.561 29.38 100.452 -13.3538 101.674 PRESSAVG: 49081500 -25.2378 21.3706 -23.8416 21.3706 -11.1611 -15.1752 -23.8416 -15.1752 20.8384 GPRESSAVG: 49081500 -24.6926 18.1536 -22.784 21.4758 -11.1102 -16.6117 -23.2663 -16.1578 19.1585 TIMING: 49081500 CPU: 70813, 0.00871005/step Wall: 70813, 0.00871005/step, 2.22227 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49081500 1827.6725 10314.5633 6884.2814 89.6682 -67556.7261 -587.1572 0.0000 0.0000 21947.6077 -27080.0903 310.1527 -49027.6980 -26904.5540 310.4729 187.8358 200.0734 311359.8200 -5.1868 -5.5481 PRESSURE: 49082000 105.714 -440.792 -404.521 -440.792 80.1598 -43.7878 -404.521 -43.7878 -93.2024 GPRESSURE: 49082000 115.591 -314.328 -321.72 -267.599 65.6638 6.09785 -207.833 -58.7192 -17.5065 PRESSAVG: 49082000 -26.5831 57.052 -21.7371 57.052 4.03692 -77.4713 -21.7371 -77.4713 -4.09224 GPRESSAVG: 49082000 -26.1202 56.4475 -23.7916 57.3568 4.56013 -78.9981 -22.268 -76.8937 -2.72376 TIMING: 49082000 CPU: 70817.4, 0.00878671/step Wall: 70817.4, 0.00878671/step, 2.24061 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49082000 1922.9567 10391.6744 6870.2884 80.6207 -67355.2337 -692.1127 0.0000 0.0000 22079.0671 -26702.7391 312.0104 -48781.8062 -26531.9266 311.7191 30.8906 54.5826 311682.2784 -8.8795 -8.0946 LDB: ============= START OF LOAD BALANCING ============== 70820.2 LDB: ============== END OF LOAD BALANCING =============== 70820.2 LDB: =============== DONE WITH MIGRATION ================ 70820.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70820.5 LDB: Largest compute 2552 load 0.039538 is 13.2% of average load 0.299990 LDB: Average compute 0.011372 is 3.8% of average load 0.299990 LDB: TIME 70820.5 LOAD: AVG 0.29999 MAX 0.326216 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70820.5 LOAD: AVG 0.29999 MAX 0.326216 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70820.5 LOAD: AVG 0.29999 MAX 0.317978 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70820.5 LDB: =============== DONE WITH MIGRATION ================ 70820.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49082500 307.532 -167.379 -183.547 -167.379 368.579 197.428 -183.547 197.428 995.404 GPRESSURE: 49082500 320.087 -418.518 -187.146 -197.442 437.447 74.1161 -184.489 158.752 981.205 PRESSAVG: 49082500 75.7552 -12.9323 -46.0548 -12.9323 -73.1439 -30.2292 -46.0548 -30.2292 -24.2169 GPRESSAVG: 49082500 75.6673 -11.8393 -45.9706 -12.2431 -72.9106 -29.2142 -44.6012 -29.2702 -25.3073 TIMING: 49082500 CPU: 70821.8, 0.00885811/step Wall: 70821.8, 0.00885811/step, 2.25759 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49082500 1906.9622 10365.4798 6794.5924 84.5076 -67462.9006 -710.9297 0.0000 0.0000 22132.4282 -26889.8601 312.7645 -49022.2883 -26710.8717 312.3758 557.1718 579.5796 311797.2487 -7.2019 -7.5168 PRESSURE: 49083000 -146.085 228.834 152.274 228.834 -458.323 115.097 152.274 115.097 -375.573 GPRESSURE: 49083000 -275.556 276.44 313.625 89.3521 -415.601 64.1425 149.023 124.198 -235.033 PRESSAVG: 49083000 23.1888 29.1351 -6.20064 29.1351 -16.4366 -23.2381 -6.20064 -23.2381 13.4773 GPRESSAVG: 49083000 22.6751 30.9147 -6.11926 28.6561 -16.2701 -21.5016 -7.76609 -23.3076 13.1245 TIMING: 49083000 CPU: 70826.2, 0.00891403/step Wall: 70826.2, 0.00891403/step, 2.2706 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49083000 1841.5910 10284.1258 6827.1019 96.9356 -67480.1821 -618.4923 0.0000 0.0000 21942.6580 -27106.2621 310.0828 -49048.9201 -26936.8589 310.7758 -326.6602 -308.7301 312021.9516 6.7432 6.5098 PRESSURE: 49083500 863.913 508.799 23.5747 508.799 -29.5479 -138.327 23.5747 -138.327 -141.788 GPRESSURE: 49083500 942.492 387.041 -1.31744 364.945 -23.8426 -168.209 78.1744 -220.375 -126.567 PRESSAVG: 49083500 0.15974 22.848 52.5901 22.848 -22.9591 3.61326 52.5901 3.61326 30.578 GPRESSAVG: 49083500 0.527029 20.938 53.9358 21.7862 -22.6911 2.91536 54.657 2.97047 32.6574 TIMING: 49083500 CPU: 70830.7, 0.00890309/step Wall: 70830.7, 0.00890308/step, 2.26658 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49083500 1853.2553 10471.8212 6854.5517 83.9935 -68013.5366 -322.6444 0.0000 0.0000 22154.0942 -26918.4650 313.0707 -49072.5592 -26748.5884 311.1388 230.8589 264.0275 310231.4394 2.5929 3.4978 LDB: ============= START OF LOAD BALANCING ============== 70834.4 LDB: ============== END OF LOAD BALANCING =============== 70834.4 LDB: =============== DONE WITH MIGRATION ================ 70834.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70834.8 LDB: Largest compute 280 load 0.042570 is 14.2% of average load 0.298994 LDB: Average compute 0.011340 is 3.8% of average load 0.298994 LDB: TIME 70834.8 LOAD: AVG 0.298994 MAX 0.324466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70834.8 LOAD: AVG 0.298994 MAX 0.324466 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70834.8 LOAD: AVG 0.298994 MAX 0.316808 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70834.8 LDB: =============== DONE WITH MIGRATION ================ 70834.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49084000 -477.134 276.423 63.5902 276.423 -46.81 -43.9114 63.5902 -43.9114 -239.988 GPRESSURE: 49084000 -264.901 220.573 128.93 176.415 -183.176 -46.5237 9.44252 180.683 -251.774 PRESSAVG: 49084000 73.8271 34.7756 9.27231 34.7756 -69.5096 25.6051 9.27231 25.6051 -13.8488 GPRESSAVG: 49084000 73.0939 36.5506 7.72929 33.2256 -67.6917 26.4643 7.88942 28.468 -13.6765 TIMING: 49084000 CPU: 70835.1, 0.00885425/step Wall: 70835.1, 0.00885425/step, 2.25291 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49084000 1874.8202 10397.7230 6837.6329 79.9583 -67582.9214 -721.2534 0.0000 0.0000 22023.7559 -27090.2844 311.2288 -49114.0403 -26913.1197 311.9744 -254.6442 -233.2836 312351.4182 -3.1771 -2.7581 PRESSURE: 49084500 -363.783 -156.924 219.76 -156.924 62.8616 96.2373 219.76 96.2373 345.835 GPRESSURE: 49084500 -193.267 -210.068 177.312 -88.6422 145.98 208.687 348.244 258.367 136.464 PRESSAVG: 49084500 2.76901 97.4026 24.6263 97.4026 -8.76542 48.3973 24.6263 48.3973 20.4102 GPRESSAVG: 49084500 1.87892 97.7036 24.9737 95.9697 -8.37606 49.3898 22.4361 46.2752 18.8198 TIMING: 49084500 CPU: 70839.6, 0.00888702/step Wall: 70839.6, 0.00888702/step, 2.26002 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49084500 1911.3065 10366.1833 6830.9582 85.0116 -67848.8261 -559.5049 0.0000 0.0000 22084.3552 -27130.5163 312.0852 -49214.8715 -26957.3527 310.1508 14.9712 29.7254 310189.6975 4.8046 4.1076 WRITING COORDINATES TO DCD FILE AT STEP 49085000 WRITING COORDINATES TO RESTART FILE AT STEP 49085000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49085000 -277.54 129.601 -111.866 129.601 140.667 -252.543 -111.866 -252.543 -498.736 GPRESSURE: 49085000 -259.865 14.0172 4.70705 116.72 225.919 -129.342 -177.932 -30.3654 -550.365 PRESSAVG: 49085000 13.6827 29.5549 24.9592 29.5549 -3.89551 -31.5353 24.9592 -31.5353 3.95829 GPRESSAVG: 49085000 12.082 29.154 23.9792 31.8341 -3.90444 -30.3221 27.1336 -30.7685 2.8703 TIMING: 49085000 CPU: 70844, 0.00887467/step Wall: 70844, 0.00887467/step, 2.25565 hours remaining, 3769.523438 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: 49085000 1887.1580 10202.5152 6832.1764 82.4866 -67644.0347 -617.7326 0.0000 0.0000 22101.1412 -27156.2900 312.3224 -49257.4312 -26977.4130 310.7931 -211.8697 -194.7703 311367.8570 4.5818 3.6826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49085000 WRITING VELOCITIES TO RESTART FILE AT STEP 49085000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 70848.6 LDB: ============== END OF LOAD BALANCING =============== 70848.6 LDB: =============== DONE WITH MIGRATION ================ 70848.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70849 LDB: Largest compute 280 load 0.041630 is 13.9% of average load 0.299882 LDB: Average compute 0.011366 is 3.8% of average load 0.299882 LDB: TIME 70849 LOAD: AVG 0.299882 MAX 0.323283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70849 LOAD: AVG 0.299882 MAX 0.323283 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70849 LOAD: AVG 0.299882 MAX 0.317833 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70849 LDB: =============== DONE WITH MIGRATION ================ 70849 Info: useSync: 1 useProxySync: 0 PRESSURE: 49085500 15.2661 -262.096 85.8574 -262.096 -74.8174 -94.1068 85.8574 -94.1068 -169.849 GPRESSURE: 49085500 67.9481 -174.07 13.1225 -270.887 -81.2786 -84.2814 -109.819 -87.3187 -149.439 PRESSAVG: 49085500 47.8963 68.6953 0.408153 68.6953 -64.5754 7.33366 0.408153 7.33366 10.0444 GPRESSAVG: 49085500 48.8552 68.1624 0.829653 69.8729 -64.5037 8.76107 -0.535992 9.59426 9.23892 TIMING: 49085500 CPU: 70848.4, 0.00888539/step Wall: 70848.4, 0.00888539/step, 2.25714 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49085500 1887.5065 10445.8734 6865.3610 84.5197 -67810.8456 -643.5229 0.0000 0.0000 22026.9704 -27144.1374 311.2742 -49171.1078 -26964.2926 311.2283 -76.4669 -54.2566 310918.3497 -2.2115 -2.1365 PRESSURE: 49086000 -126.397 51.1738 269.305 51.1738 79.4039 -123.875 269.305 -123.875 141.644 GPRESSURE: 49086000 -29.6238 58.9191 154.753 29.23 126.835 -218.254 186.616 -56.5934 44.1578 PRESSAVG: 49086000 73.7549 6.75401 -60.9051 6.75401 -90.3621 -18.3058 -60.9051 -18.3058 -2.43551 GPRESSAVG: 49086000 73.8923 6.49268 -60.1457 7.0103 -90.5249 -17.5212 -60.3266 -18.9759 -2.67868 TIMING: 49086000 CPU: 70852.9, 0.00888237/step Wall: 70852.9, 0.00888237/step, 2.25513 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49086000 1869.7542 10432.6914 6869.7617 83.0788 -68100.8158 -411.4411 0.0000 0.0000 22016.7325 -27240.2383 311.1296 -49256.9708 -27079.6366 310.7482 31.5503 47.1230 310628.0403 -6.3476 -6.4371 PRESSURE: 49086500 -340.631 -192.9 -340.371 -192.9 -566.88 -339.66 -340.371 -339.66 -424.251 GPRESSURE: 49086500 -436.705 67.6634 -492.685 -176.965 -375.023 -302.509 -49.2041 -335.772 -450.247 PRESSAVG: 49086500 23.1294 52.5549 -41.2002 52.5549 44.9823 -58.734 -41.2002 -58.734 3.69395 GPRESSAVG: 49086500 21.3438 53.0142 -40.6985 52.535 44.9626 -60.0879 -41.0734 -56.3725 3.94968 TIMING: 49086500 CPU: 70857.3, 0.00887249/step Wall: 70857.3, 0.00887249/step, 2.25139 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49086500 1873.0553 10300.3100 6891.4634 82.7484 -67830.8873 -644.4627 0.0000 0.0000 22044.0186 -27283.7543 311.5152 -49327.7729 -27105.3049 310.3914 -443.9205 -420.6581 311678.8983 23.9352 23.4187 LDB: ============= START OF LOAD BALANCING ============== 70862.8 LDB: ============== END OF LOAD BALANCING =============== 70862.8 LDB: =============== DONE WITH MIGRATION ================ 70862.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70863.2 LDB: Largest compute 280 load 0.046260 is 15.4% of average load 0.299468 LDB: Average compute 0.011369 is 3.8% of average load 0.299468 LDB: TIME 70863.2 LOAD: AVG 0.299468 MAX 0.324585 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70863.2 LOAD: AVG 0.299468 MAX 0.324585 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70863.2 LOAD: AVG 0.299468 MAX 0.316804 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70863.2 LDB: =============== DONE WITH MIGRATION ================ 70863.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49087000 -153.481 63.3371 73.6206 63.3371 256.681 -38.9477 73.6206 -38.9477 -311.47 GPRESSURE: 49087000 -129.417 230.165 89.3716 216.742 192.756 -142.87 -88.8872 -63.675 -277.212 PRESSAVG: 49087000 8.47414 24.4677 -18.0231 24.4677 7.8604 -29.2132 -18.0231 -29.2132 9.49024 GPRESSAVG: 49087000 9.13647 24.1706 -19.4907 28.2827 9.04897 -26.5539 -18.8208 -29.2555 8.78231 TIMING: 49087000 CPU: 70861.8, 0.00896899/step Wall: 70861.8, 0.00896899/step, 2.27463 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49087000 1859.1043 10278.1062 6860.9809 76.7461 -67840.4923 -497.9246 0.0000 0.0000 22082.2650 -27181.2144 312.0556 -49263.4794 -27016.5648 309.4947 -69.4234 -71.2911 311366.0801 8.6083 8.9892 PRESSURE: 49087500 -671.876 -227.503 -97.9573 -227.503 -278.16 292.515 -97.9573 292.515 -6.07238 GPRESSURE: 49087500 -580.15 -216.179 -182.774 -167.94 -214.339 294.999 -73.0793 363.117 -122.324 PRESSAVG: 49087500 9.62385 89.2346 19.4743 89.2346 16.7571 11.0219 19.4743 11.0219 12.1301 GPRESSAVG: 49087500 9.33891 89.0745 19.9796 88.6294 16.5514 11.061 19.2204 10.0242 13.3807 TIMING: 49087500 CPU: 70866.2, 0.00882509/step Wall: 70866.2, 0.00882509/step, 2.23691 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49087500 1900.1127 10346.4707 6844.9140 78.5074 -67761.8088 -605.5017 0.0000 0.0000 21973.6655 -27223.6402 310.5210 -49197.3057 -27047.6595 309.6827 -318.7026 -305.6045 311684.3461 12.8370 13.0903 PRESSURE: 49088000 -489.87 276.769 528.685 276.769 66.1851 235.645 528.685 235.645 -617.741 GPRESSURE: 49088000 -411.642 215.062 246.627 270.071 -77.9058 273.948 292.405 181.389 -436.801 PRESSAVG: 49088000 21.7597 133.497 -14.2004 133.497 8.5917 53.6048 -14.2004 53.6048 -24.709 GPRESSAVG: 49088000 20.3694 131.809 -14.6839 134.118 7.80135 53.4873 -11.1712 55.2324 -23.0191 TIMING: 49088000 CPU: 70870.6, 0.00880384/step Wall: 70870.6, 0.00880384/step, 2.23031 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49088000 1881.6922 10285.4395 6907.9931 83.8612 -67912.1031 -527.7258 0.0000 0.0000 21713.6489 -27567.1939 306.8465 -49280.8429 -27397.5057 309.4059 -347.1421 -308.7832 312076.6651 1.8808 1.7172 PRESSURE: 49088500 605.656 -192.42 338.456 -192.42 -604.317 313.995 338.456 313.995 -273.845 GPRESSURE: 49088500 484.09 -180.753 212.098 -107.305 -520.39 360.683 323.343 369.741 -156.69 PRESSAVG: 49088500 29.229 9.35096 63.802 9.35096 -8.38273 5.58694 63.802 5.58694 -3.33209 GPRESSAVG: 49088500 29.1045 11.3434 62.5046 7.73952 -9.4032 4.84018 64.0243 5.70071 -4.34476 TIMING: 49088500 CPU: 70875, 0.00876228/step Wall: 70875, 0.00876228/step, 2.21856 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49088500 1876.0482 10328.1289 6817.6263 87.2842 -67726.3479 -743.7469 0.0000 0.0000 22056.5532 -27304.4540 311.6923 -49361.0072 -27144.8743 308.0176 -90.8350 -64.3301 310988.3758 5.8381 5.1189 LDB: ============= START OF LOAD BALANCING ============== 70876.9 LDB: ============== END OF LOAD BALANCING =============== 70876.9 LDB: =============== DONE WITH MIGRATION ================ 70876.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70877.3 LDB: Largest compute 280 load 0.044631 is 14.9% of average load 0.299307 LDB: Average compute 0.011359 is 3.8% of average load 0.299307 LDB: TIME 70877.3 LOAD: AVG 0.299307 MAX 0.328444 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70877.3 LOAD: AVG 0.299307 MAX 0.328444 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70877.3 LOAD: AVG 0.299307 MAX 0.317205 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70877.3 LDB: =============== DONE WITH MIGRATION ================ 70877.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49089000 -299.465 133.491 -73.9256 133.491 -337.401 -121.859 -73.9256 -121.859 -25.787 GPRESSURE: 49089000 -187.301 139.289 -217.282 49.5683 -342.411 -68.8933 -62.6122 -40.2683 -13.3255 PRESSAVG: 49089000 21.6163 52.622 11.3109 52.622 9.06989 64.5124 11.3109 64.5124 24.4432 GPRESSAVG: 49089000 20.4828 51.2817 12.236 51.9716 8.38435 63.8128 10.8704 62.5888 22.8363 TIMING: 49089000 CPU: 70879.4, 0.0088453/step Wall: 70879.4, 0.0088453/step, 2.23835 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49089000 1889.0070 10241.4272 6865.1087 75.4849 -67741.6874 -727.4262 0.0000 0.0000 21888.3793 -27509.7065 309.3157 -49398.0858 -27336.0575 309.5102 -220.8845 -181.0126 311238.9106 18.3765 17.2345 PRESSURE: 49089500 -421.747 148.788 276.154 148.788 -164.912 221.147 276.154 221.147 336.31 GPRESSURE: 49089500 -291.747 116.121 242.616 139.632 -208.943 202.47 489.323 71.2669 312.373 PRESSAVG: 49089500 3.23752 21.9385 71.2161 21.9385 -40.7661 -49.5327 71.2161 -49.5327 -4.06149 GPRESSAVG: 49089500 1.88504 23.466 71.2672 21.3984 -41.2449 -49.8158 70.532 -50.5898 -5.45429 TIMING: 49089500 CPU: 70883.8, 0.00885553/step Wall: 70883.8, 0.00885553/step, 2.23971 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49089500 1846.3240 10398.5885 6952.0072 77.9465 -67597.4844 -691.5160 0.0000 0.0000 21825.1147 -27189.0195 308.4217 -49014.1342 -27018.6812 309.5997 -83.4496 -62.7724 310816.8470 -13.8634 -14.9381 WRITING COORDINATES TO DCD FILE AT STEP 49090000 WRITING COORDINATES TO RESTART FILE AT STEP 49090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49090000 226.013 -134.873 103.887 -134.873 563.848 -107.826 103.887 -107.826 -687.264 GPRESSURE: 49090000 120.432 -214.958 80.4351 13.9617 573.721 -57.8442 76.6349 -210.204 -549.203 PRESSAVG: 49090000 -45.09 35.2227 69.8017 35.2227 56.4526 -30.0656 69.8017 -30.0656 9.80914 GPRESSAVG: 49090000 -44.6479 34.4076 68.742 36.6394 55.5957 -29.8191 71.9865 -28.5963 10.6165 TIMING: 49090000 CPU: 70888.3, 0.00893728/step Wall: 70888.3, 0.00893728/step, 2.25915 hours remaining, 3769.523438 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: 49090000 1865.1330 10266.7449 6831.0545 80.4529 -67877.4213 -467.0433 0.0000 0.0000 21876.0167 -27425.0627 309.1410 -49301.0794 -27260.2084 309.7674 34.1990 48.3169 310920.1967 7.0573 7.1881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49090000 LDB: ============= START OF LOAD BALANCING ============== 70891.1 LDB: ============== END OF LOAD BALANCING =============== 70891.1 LDB: =============== DONE WITH MIGRATION ================ 70891.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70891.5 LDB: Largest compute 280 load 0.040064 is 13.3% of average load 0.300643 LDB: Average compute 0.011376 is 3.8% of average load 0.300643 LDB: TIME 70891.5 LOAD: AVG 0.300643 MAX 0.319571 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70891.5 LOAD: AVG 0.300643 MAX 0.319571 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70891.5 LOAD: AVG 0.300643 MAX 0.318673 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70891.5 LDB: =============== DONE WITH MIGRATION ================ 70891.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49090500 -514.723 -173.072 28.3246 -173.072 -54.3199 110.609 28.3246 110.609 -215.559 GPRESSURE: 49090500 -402.125 -237.787 90.469 -205.598 -56.3511 300.17 108.565 12.6062 -208.094 PRESSAVG: 49090500 -72.8808 0.861565 25.5569 0.861565 8.40922 -10.6481 25.5569 -10.6481 -22.026 GPRESSAVG: 49090500 -71.8159 0.825453 25.4052 -0.35967 9.80008 -12.1846 23.5738 -12.8179 -23.2053 TIMING: 49090500 CPU: 70892.7, 0.00884025/step Wall: 70892.7, 0.00884025/step, 2.23339 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49090500 1913.0283 10351.7471 6865.2278 82.0922 -67706.6208 -694.7726 0.0000 0.0000 22095.0334 -27094.2647 312.2361 -49189.2980 -26915.8433 311.6306 -261.5339 -222.1899 311295.1443 -28.8325 -28.4070 PRESSURE: 49091000 -143.602 68.6178 250.739 68.6178 514.016 -187.869 250.739 -187.869 416.052 GPRESSURE: 49091000 62.6506 -95.4845 270.981 24.2193 303.235 64.6304 45.5532 -140.249 486.942 PRESSAVG: 49091000 -23.0113 16.9656 14.0453 16.9656 0.179733 -27.1484 14.0453 -27.1484 -13.1113 GPRESSAVG: 49091000 -23.6156 15.6927 14.9898 17.8069 -0.734972 -26.3694 12.518 -25.4971 -12.1022 TIMING: 49091000 CPU: 70897.2, 0.00886554/step Wall: 70897.2, 0.00886554/step, 2.23855 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49091000 1842.6162 10266.3626 6894.8106 83.2356 -67938.0401 -557.1740 0.0000 0.0000 22068.6037 -27339.5855 311.8626 -49408.1892 -27157.2616 311.1238 262.1555 284.2759 309699.1960 -11.9810 -12.1509 PRESSURE: 49091500 -389.86 -48.3086 231.456 -48.3086 -569.097 36.5891 231.456 36.5891 -524.936 GPRESSURE: 49091500 -421.394 -154.657 115.139 72.0586 -466.608 -18.6236 84.5665 267.193 -568.685 PRESSAVG: 49091500 66.5869 18.5741 -34.7555 18.5741 -55.5566 -46.0477 -34.7555 -46.0477 11.1524 GPRESSAVG: 49091500 68.2552 20.5366 -33.1105 20.3667 -54.33 -48.0245 -32.9471 -46.4925 9.27673 TIMING: 49091500 CPU: 70901.6, 0.00887741/step Wall: 70901.6, 0.00887741/step, 2.24031 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49091500 1831.8176 10366.2909 6936.6009 96.1058 -67653.1938 -725.9190 0.0000 0.0000 21956.0813 -27192.2163 310.2725 -49148.2976 -27016.7446 309.9387 -494.6308 -485.5623 311460.4747 7.3942 7.7340 LDB: ============= START OF LOAD BALANCING ============== 70905.3 LDB: ============== END OF LOAD BALANCING =============== 70905.3 LDB: =============== DONE WITH MIGRATION ================ 70905.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70905.7 LDB: Largest compute 280 load 0.042954 is 14.3% of average load 0.300097 LDB: Average compute 0.011339 is 3.8% of average load 0.300097 LDB: TIME 70905.7 LOAD: AVG 0.300097 MAX 0.328213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70905.7 LOAD: AVG 0.300097 MAX 0.328213 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70905.7 LOAD: AVG 0.300097 MAX 0.316361 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70905.7 LDB: =============== DONE WITH MIGRATION ================ 70905.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49092000 484.823 -281.486 676.732 -281.486 461.522 36.9764 676.732 36.9764 329.535 GPRESSURE: 49092000 377.207 -298.821 582.897 -296.697 601.366 53.7117 611.144 64.8642 315.895 PRESSAVG: 49092000 -11.8395 31.9293 -40.6645 31.9293 -40.0828 33.0569 -40.6645 33.0569 -4.7035 GPRESSAVG: 49092000 -12.0332 33.3832 -40.2252 30.4355 -39.9944 32.4344 -42.4222 31.2728 -4.70125 TIMING: 49092000 CPU: 70906, 0.00887796/step Wall: 70906, 0.00887796/step, 2.23922 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49092000 1931.2880 10466.0120 6901.6590 89.8025 -67974.8256 -348.0940 0.0000 0.0000 22095.7962 -26838.3620 312.2469 -48934.1582 -26660.5924 311.2733 425.2931 431.4892 310265.4766 -18.8753 -18.9096 PRESSURE: 49092500 -278.151 -419.813 -200.242 -419.813 -948.35 -28.7347 -200.242 -28.7347 126.499 GPRESSURE: 49092500 -286.739 -310.226 -138.109 -238.306 -823.528 47.5074 -78.2094 111.472 41.8165 PRESSAVG: 49092500 54.7431 1.37884 -21.4476 1.37884 -89.3617 3.11051 -21.4476 3.11051 29.332 GPRESSAVG: 49092500 52.4244 0.325119 -23.0886 2.9824 -86.6154 2.9844 -19.7679 2.36672 28.8263 TIMING: 49092500 CPU: 70910.5, 0.00886593/step Wall: 70910.5, 0.00886593/step, 2.23495 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49092500 1900.8999 10262.0471 6921.4629 77.0846 -67715.5018 -564.7072 0.0000 0.0000 22192.8953 -26925.8191 313.6190 -49118.7144 -26747.2581 311.9750 -366.6672 -356.1503 311767.7849 -1.7622 -1.7882 PRESSURE: 49093000 -1046.36 -211.441 -490.979 -211.441 -654.273 58.1665 -490.979 58.1665 -377.528 GPRESSURE: 49093000 -829.127 -114.378 -474.685 -196.298 -711.11 45.5883 -250.703 -142.3 -446.985 PRESSAVG: 49093000 -5.3313 33.8036 -49.4445 33.8036 30.1041 -28.3742 -49.4445 -28.3742 48.6129 GPRESSAVG: 49093000 -6.37985 33.6771 -49.5594 35.164 28.3903 -28.7365 -49.1944 -27.8433 49.0488 TIMING: 49093000 CPU: 70914.9, 0.0088299/step Wall: 70914.9, 0.0088299/step, 2.22464 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49093000 1937.5295 10313.4863 6941.3058 81.3347 -67503.0528 -851.1095 0.0000 0.0000 21859.5611 -27220.9449 308.9085 -49080.5060 -27052.8290 311.5951 -692.7194 -662.4076 311631.1481 24.4619 23.6864 LDB: ============= START OF LOAD BALANCING ============== 70919.5 LDB: ============== END OF LOAD BALANCING =============== 70919.5 LDB: =============== DONE WITH MIGRATION ================ 70919.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70919.8 LDB: Largest compute 280 load 0.040462 is 13.5% of average load 0.299846 LDB: Average compute 0.011368 is 3.8% of average load 0.299846 LDB: TIME 70919.8 LOAD: AVG 0.299846 MAX 0.319857 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70919.8 LOAD: AVG 0.299846 MAX 0.319857 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70919.9 LOAD: AVG 0.299846 MAX 0.315926 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70919.9 LDB: =============== DONE WITH MIGRATION ================ 70919.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49093500 -1176.29 -158.93 492.883 -158.93 -646.096 -315.699 492.883 -315.699 -1191.63 GPRESSURE: 49093500 -1062.97 -113.349 512.934 -348.371 -707.017 -390.756 395.885 -314.519 -1156.68 PRESSAVG: 49093500 54.9278 35.0195 43.5895 35.0195 -45.2185 -1.80394 43.5895 -1.80394 -13.363 GPRESSAVG: 49093500 55.5381 34.9808 45.9003 34.0798 -45.04 -0.85766 41.5277 -3.58547 -13.096 TIMING: 49093500 CPU: 70919.3, 0.00886295/step Wall: 70919.3, 0.00886295/step, 2.23174 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49093500 1940.5350 10352.7026 6795.1434 99.2670 -67717.0656 -687.0682 0.0000 0.0000 21949.5978 -27266.8880 310.1808 -49216.4858 -27094.5826 310.9320 -1004.6703 -975.5584 311335.7051 -1.2179 -0.8659 PRESSURE: 49094000 -540.066 -183.836 -388.033 -183.836 -423.528 117.863 -388.033 117.863 -552.417 GPRESSURE: 49094000 -479.742 37.3756 -429.657 -272.714 -506.718 130.048 -350.995 370.831 -509.118 PRESSAVG: 49094000 1.17097 44.3167 11.9386 44.3167 10.9725 13.3246 11.9386 13.3246 -38.5671 GPRESSAVG: 49094000 2.53218 43.7217 12.2698 44.1686 11.1365 13.8204 11.3047 13.4654 -38.2002 TIMING: 49094000 CPU: 70923.8, 0.00889056/step Wall: 70923.8, 0.00889056/step, 2.23746 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49094000 1859.8945 10342.2647 6863.3481 80.8026 -67477.2708 -946.0877 0.0000 0.0000 22181.6145 -27095.4340 313.4596 -49277.0486 -26926.0290 310.4057 -505.3369 -498.5260 312126.1707 -8.8079 -8.1772 PRESSURE: 49094500 138.222 235.319 -174.213 235.319 60.4682 259.035 -174.213 259.035 -337.504 GPRESSURE: 49094500 349.91 107.902 33.592 142.696 -30.8093 268.437 -150.386 122.716 -414.039 PRESSAVG: 49094500 -42.4153 47.0872 -9.5122 47.0872 30.8141 35.4758 -9.5122 35.4758 -12.8076 GPRESSAVG: 49094500 -40.5071 46.673 -8.64541 49.4393 32.2469 34.0199 -8.60798 34.3251 -11.1272 TIMING: 49094500 CPU: 70928.2, 0.00884407/step Wall: 70928.2, 0.00884407/step, 2.22453 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49094500 1879.1933 10352.9588 6899.8927 79.1673 -67461.0767 -765.6873 0.0000 0.0000 21917.5385 -27098.0134 309.7278 -49015.5519 -26922.6821 311.7060 -46.2714 -31.6462 312103.0618 -8.1363 -6.4625 LDB: ============= START OF LOAD BALANCING ============== 70933.7 LDB: ============== END OF LOAD BALANCING =============== 70933.7 LDB: =============== DONE WITH MIGRATION ================ 70933.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70934 LDB: Largest compute 120 load 0.039963 is 13.3% of average load 0.300425 LDB: Average compute 0.011359 is 3.8% of average load 0.300425 LDB: TIME 70934 LOAD: AVG 0.300425 MAX 0.327035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70934 LOAD: AVG 0.300425 MAX 0.327035 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70934 LOAD: AVG 0.300425 MAX 0.318211 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70934 LDB: =============== DONE WITH MIGRATION ================ 70934 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49095000 WRITING COORDINATES TO RESTART FILE AT STEP 49095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49095000 295.759 125.874 425.401 125.874 634.985 -204.499 425.401 -204.499 119.542 GPRESSURE: 49095000 123.376 20.4565 528.574 62.0107 758.378 -90.6044 320.476 -232.364 234.772 PRESSAVG: 49095000 -45.2371 -3.07468 67.6152 -3.07468 22.4351 4.39969 67.6152 4.39969 -24.2154 GPRESSAVG: 49095000 -44.4971 -1.85284 66.1513 -5.23621 23.0427 6.40567 65.4089 0.822517 -25.9473 TIMING: 49095000 CPU: 70932.7, 0.00894595/step Wall: 70932.7, 0.00894595/step, 2.24891 hours remaining, 3769.523438 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: 49095000 1892.0697 10311.8270 6847.5001 88.1746 -67746.1802 -372.0850 0.0000 0.0000 22025.1740 -26953.5198 311.2489 -48978.6938 -26781.9520 311.7915 350.0954 372.1751 312021.9967 -15.6724 -15.8006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49095000 PRESSURE: 49095500 -114.437 -63.9449 153.927 -63.9449 -117.926 207.548 153.927 207.548 320.586 GPRESSURE: 49095500 -74.7286 -172.778 158.346 -6.35603 -59.4208 112.037 251.737 166.369 209.45 PRESSAVG: 49095500 -9.18139 21.818 56.7145 21.818 47.5655 7.45029 56.7145 7.45029 12.2133 GPRESSAVG: 49095500 -8.08583 21.4521 55.9834 21.9768 45.7022 8.22993 54.7343 5.00333 11.0128 TIMING: 49095500 CPU: 70937.1, 0.00880391/step Wall: 70937.1, 0.00880391/step, 2.21198 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49095500 1852.5905 10301.5815 6844.4392 78.8539 -67626.1235 -660.6633 0.0000 0.0000 21992.3583 -27216.9633 310.7851 -49209.3216 -27045.3133 311.5453 29.4080 25.1003 311659.8953 16.8658 16.2097 PRESSURE: 49096000 520.715 351.686 355.35 351.686 -106.753 -252.035 355.35 -252.035 52.7183 GPRESSURE: 49096000 455.69 381.755 255.004 375.582 18.1811 -207.446 289.123 -326.814 36.5271 PRESSAVG: 49096000 69.0943 53.9676 38.1665 53.9676 19.7021 -27.6637 38.1665 -27.6637 -9.05339 GPRESSAVG: 49096000 67.9607 54.3172 37.0012 52.9283 21.8041 -27.9203 39.6028 -25.609 -9.38975 TIMING: 49096000 CPU: 70941.5, 0.00880456/step Wall: 70941.5, 0.00880456/step, 2.21092 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49096000 1872.0800 10364.1768 6863.9756 91.0987 -67858.7601 -479.3250 0.0000 0.0000 22036.4575 -27110.2965 311.4083 -49146.7541 -26939.8641 310.8999 155.5600 170.1327 311773.0726 26.5810 26.7917 PRESSURE: 49096500 156.132 440.46 -287.681 440.46 396.07 -244.523 -287.681 -244.523 -67.427 GPRESSURE: 49096500 220.885 385.083 -353.929 133.138 375.898 -256.946 -216.437 73.3778 -30.9122 PRESSAVG: 49096500 -52.9597 41.9387 43.926 41.9387 20.3252 -24.2582 43.926 -24.2582 2.88295 GPRESSAVG: 49096500 -52.7015 41.7462 44.5512 39.1655 18.9466 -23.9371 45.4142 -24.7262 4.05961 TIMING: 49096500 CPU: 70945.9, 0.00880757/step Wall: 70945.9, 0.00880757/step, 2.21046 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49096500 1915.1176 10215.6634 6868.4268 79.9739 -67792.2572 -541.1904 0.0000 0.0000 22013.7861 -27240.4798 311.0879 -49254.2658 -27067.4021 310.0887 161.5917 188.6238 310299.3302 -9.9172 -9.8984 LDB: ============= START OF LOAD BALANCING ============== 70947.8 LDB: ============== END OF LOAD BALANCING =============== 70947.8 LDB: =============== DONE WITH MIGRATION ================ 70947.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70948.2 LDB: Largest compute 280 load 0.043514 is 14.4% of average load 0.301268 LDB: Average compute 0.011402 is 3.8% of average load 0.301268 LDB: TIME 70948.2 LOAD: AVG 0.301268 MAX 0.325646 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70948.2 LOAD: AVG 0.301268 MAX 0.325646 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70948.2 LOAD: AVG 0.301268 MAX 0.318324 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70948.2 LDB: =============== DONE WITH MIGRATION ================ 70948.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49097000 208.604 -89.7103 158.523 -89.7103 87.6072 51.9475 158.523 51.9475 278.82 GPRESSURE: 49097000 307.389 -69.7068 1.44801 -17.0828 71.3831 -47.0497 458.742 -307.76 254.206 PRESSAVG: 49097000 35.1077 9.41965 -61.3414 9.41965 -44.1199 -14.277 -61.3414 -14.277 -14.9384 GPRESSAVG: 49097000 34.9415 10.0889 -62.2064 8.84635 -42.684 -14.9445 -61.1098 -15.9296 -16.4369 TIMING: 49097000 CPU: 70950.3, 0.00882467/step Wall: 70950.3, 0.00882467/step, 2.21352 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49097000 1835.1088 10309.1316 6898.7433 74.4154 -67340.2831 -844.5406 0.0000 0.0000 21788.5330 -27278.8916 307.9048 -49067.4246 -27100.7294 309.9564 191.6770 210.9929 312072.4646 -7.9835 -8.0598 PRESSURE: 49097500 268.973 -135.918 83.1334 -135.918 710.964 177.292 83.1334 177.292 -2.96695 GPRESSURE: 49097500 190.586 -317.774 113.578 96.8489 745.349 181.697 122.827 295.714 112.184 PRESSAVG: 49097500 25.2178 69.8144 -100.831 69.8144 40.7685 -16.2508 -100.831 -16.2508 -5.54476 GPRESSAVG: 49097500 25.0543 69.2558 -101.442 69.1145 40.6564 -16.392 -98.3443 -15.7172 -5.88509 TIMING: 49097500 CPU: 70954.7, 0.00882146/step Wall: 70954.7, 0.00882146/step, 2.21149 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49097500 1848.6107 10371.1317 6923.5603 80.1771 -67923.7696 -417.2938 0.0000 0.0000 22046.2819 -27071.3015 311.5471 -49117.5834 -26899.3551 310.9305 325.6565 349.3731 311320.5810 20.1472 19.9419 PRESSURE: 49098000 -242.881 -34.1728 172.686 -34.1728 -239.709 346.182 172.686 346.182 -419.804 GPRESSURE: 49098000 -107.14 134.954 145.655 18.1067 -235.101 278.838 320.495 222.794 -468.781 PRESSAVG: 49098000 -53.9982 23.0129 -26.3535 23.0129 -48.9851 2.79603 -26.3535 2.79603 6.9598 GPRESSAVG: 49098000 -54.8461 24.4536 -27.1161 24.315 -49.4791 1.07257 -24.3927 3.99584 7.43111 TIMING: 49098000 CPU: 70959.1, 0.00882073/step Wall: 70959.1, 0.00882073/step, 2.21008 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49098000 1901.3065 10367.3800 6919.9019 76.1341 -67658.3835 -633.3398 0.0000 0.0000 21998.4264 -27028.5744 310.8709 -49027.0008 -26858.1066 311.5888 -300.7979 -270.3404 311889.7511 -32.0078 -32.2981 LDB: ============= START OF LOAD BALANCING ============== 70961.9 LDB: ============== END OF LOAD BALANCING =============== 70961.9 LDB: =============== DONE WITH MIGRATION ================ 70961.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70962.3 LDB: Largest compute 280 load 0.042515 is 14.2% of average load 0.300063 LDB: Average compute 0.011389 is 3.8% of average load 0.300063 LDB: TIME 70962.3 LOAD: AVG 0.300063 MAX 0.325748 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70962.3 LOAD: AVG 0.300063 MAX 0.325748 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70962.3 LOAD: AVG 0.300063 MAX 0.317746 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70962.3 LDB: =============== DONE WITH MIGRATION ================ 70962.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49098500 214.185 -135.422 -371.345 -135.422 -11.3969 0.400766 -371.345 0.400766 -20.4294 GPRESSURE: 49098500 140.23 -106.377 -429.825 -191.069 125.085 -63.8756 -376.393 -116.697 -19.4088 PRESSAVG: 49098500 45.4597 36.8007 -38.1964 36.8007 56.6097 23.0005 -38.1964 23.0005 16.5849 GPRESSAVG: 49098500 46.3091 37.4083 -39.3709 36.5075 55.3489 22.078 -40.7193 22.7946 17.6383 TIMING: 49098500 CPU: 70963.5, 0.00882485/step Wall: 70963.5, 0.00882485/step, 2.20989 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49098500 1843.5105 10402.0736 6861.1689 82.3702 -68075.9820 -470.2545 0.0000 0.0000 21928.4254 -27428.6879 309.8817 -49357.1133 -27254.5787 311.0808 60.7864 81.9689 310025.4755 39.5514 39.7654 PRESSURE: 49099000 -195.499 233.979 244.203 233.979 19.3037 271.584 244.203 271.584 197.524 GPRESSURE: 49099000 -147.248 127.262 245.403 287.69 -66.5126 222.603 237.311 286.698 269.309 PRESSAVG: 49099000 27.358 20.5719 -20.0258 20.5719 -17.9149 -17.8001 -20.0258 -17.8001 -40.8574 GPRESSAVG: 49099000 29.0272 21.1746 -20.1802 19.9137 -20.2947 -16.6235 -19.9355 -16.3696 -41.2352 TIMING: 49099000 CPU: 70967.9, 0.00883494/step Wall: 70967.9, 0.00883494/step, 2.21119 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49099000 1852.4766 10340.9180 6776.2064 86.8572 -67844.0441 -561.9542 0.0000 0.0000 21971.6365 -27377.9036 310.4923 -49349.5401 -27212.3590 309.1651 7.1097 18.5160 310447.2136 -10.4714 -10.8342 PRESSURE: 49099500 -68.8132 518.862 87.3361 518.862 -524.225 -23.8974 87.3361 -23.8974 -79.1698 GPRESSURE: 49099500 -77.4008 462.151 76.3796 531.455 -416.986 -139.015 216.597 -22.7954 -118.51 PRESSAVG: 49099500 22.8672 81.6205 -3.07483 81.6205 -26.4622 -67.5888 -3.07483 -67.5888 15.8418 GPRESSAVG: 49099500 24.3614 83.1977 -3.91097 80.9909 -25.6811 -68.6807 -4.47647 -69.2305 14.1216 TIMING: 49099500 CPU: 70972.4, 0.00886405/step Wall: 70972.4, 0.00886405/step, 2.21724 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49099500 1873.5432 10272.3171 6862.9876 87.9232 -67424.0764 -881.5126 0.0000 0.0000 22035.1746 -27173.6434 311.3902 -49208.8180 -27005.0055 309.4328 -224.0694 -204.2988 312162.3870 4.0823 4.2673 LDB: ============= START OF LOAD BALANCING ============== 70976.1 LDB: ============== END OF LOAD BALANCING =============== 70976.1 LDB: =============== DONE WITH MIGRATION ================ 70976.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70976.5 LDB: Largest compute 280 load 0.040628 is 13.6% of average load 0.299429 LDB: Average compute 0.011357 is 3.8% of average load 0.299429 LDB: TIME 70976.5 LOAD: AVG 0.299429 MAX 0.3256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70976.5 LOAD: AVG 0.299429 MAX 0.3256 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70976.5 LOAD: AVG 0.299429 MAX 0.317135 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70976.5 LDB: =============== DONE WITH MIGRATION ================ 70976.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49100000 WRITING COORDINATES TO RESTART FILE AT STEP 49100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49100000 687.63 63.0996 -64.9932 63.0996 -168.506 612.333 -64.9932 612.333 -460.833 GPRESSURE: 49100000 701.76 80.4816 -138.229 80.8822 -131.351 621.193 70.6924 402 -470.017 PRESSAVG: 49100000 85.0785 61.3093 18.7739 61.3093 1.55738 -17.0094 18.7739 -17.0094 -10.4628 GPRESSAVG: 49100000 82.6637 60.1869 16.6834 59.4573 0.910117 -17.587 21.0331 -17.2576 -9.46401 TIMING: 49100000 CPU: 70976.8, 0.00892214/step Wall: 70976.8, 0.00892214/step, 2.23053 hours remaining, 3769.523438 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: 49100000 1885.7937 10256.7857 6844.8465 85.7867 -67456.7921 -694.4760 0.0000 0.0000 22177.3865 -26900.6690 313.3998 -49078.0555 -26727.2873 311.3526 19.4305 33.4643 311664.0837 25.3910 24.7033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49100000 WRITING VELOCITIES TO RESTART FILE AT STEP 49100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49100500 521.044 294.362 62.4521 294.362 626.076 523.289 62.4521 523.289 -442.1 GPRESSURE: 49100500 441.038 260.545 86.3411 275.051 731.066 421.727 28.2651 418.585 -400.078 PRESSAVG: 49100500 133.152 24.576 25.6295 24.576 -59.0419 11.9283 25.6295 11.9283 -8.48267 GPRESSAVG: 49100500 133.424 25.9424 27.68 25.4664 -59.062 11.9631 24.5805 12.5703 -8.823 TIMING: 49100500 CPU: 70981.3, 0.00898146/step Wall: 70981.3, 0.00898146/step, 2.24412 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49100500 1883.8296 10265.3508 6859.3272 88.2704 -67854.8986 -522.2971 0.0000 0.0000 22022.0049 -27258.4127 311.2041 -49280.4176 -27080.4650 310.8721 235.0064 257.3419 311002.8972 21.8757 21.8465 PRESSURE: 49101000 -127.189 38.182 -59.967 38.182 82.6414 297.32 -59.967 297.32 -220.77 GPRESSURE: 49101000 -197.808 -163.991 -37.1158 276.955 96.2198 116.587 -201.271 159.379 -177.911 PRESSAVG: 49101000 48.9206 95.7268 3.60925 95.7268 -60.9663 15.919 3.60925 15.919 3.81833 GPRESSAVG: 49101000 48.828 96.3941 5.36453 97.3173 -60.0584 15.3347 3.89307 16.3461 4.27613 TIMING: 49101000 CPU: 70985.8, 0.00886775/step Wall: 70985.8, 0.00886775/step, 2.21447 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49101000 1844.8025 10462.1858 6878.1290 88.8273 -67754.6297 -715.4910 0.0000 0.0000 22090.5461 -27105.6301 312.1727 -49196.1762 -26926.7468 310.0993 -88.4392 -93.1663 310098.2909 -2.7424 -2.3181 LDB: ============= START OF LOAD BALANCING ============== 70990.4 LDB: ============== END OF LOAD BALANCING =============== 70990.4 LDB: =============== DONE WITH MIGRATION ================ 70990.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 70990.7 LDB: Largest compute 280 load 0.042330 is 14.1% of average load 0.301178 LDB: Average compute 0.011378 is 3.8% of average load 0.301178 LDB: TIME 70990.7 LOAD: AVG 0.301178 MAX 0.332136 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 70990.7 LOAD: AVG 0.301178 MAX 0.332136 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 70990.7 LOAD: AVG 0.301178 MAX 0.318627 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 70990.7 LDB: =============== DONE WITH MIGRATION ================ 70990.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49101500 21.9913 -20.0583 -82.9519 -20.0583 -536.614 -430.445 -82.9519 -430.445 437.697 GPRESSURE: 49101500 80.827 -159.76 12.2456 262.541 -452.62 -356.932 177.671 -427.022 351.433 PRESSAVG: 49101500 44.4786 -22.7087 29.3589 -22.7087 -45.1863 0.706024 29.3589 0.706024 12.3172 GPRESSAVG: 49101500 45.2381 -24.1508 28.0889 -23.73 -44.5323 -0.457446 29.581 1.96281 11.9534 TIMING: 49101500 CPU: 70990.2, 0.00891995/step Wall: 70990.2, 0.00891995/step, 2.22627 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49101500 1891.1569 10321.5734 6858.0759 85.4233 -67998.5144 -527.2519 0.0000 0.0000 21831.7193 -27537.8175 308.5150 -49369.5368 -27356.3462 309.4910 -25.6419 -6.7869 310658.6354 3.8698 4.2197 PRESSURE: 49102000 490.58 -68.0241 158.343 -68.0241 -242.524 -92.949 158.343 -92.949 -147.467 GPRESSURE: 49102000 395.401 137.749 496.198 -233.549 -196.009 -57.9426 208.459 -91.0519 -101.184 PRESSAVG: 49102000 47.2271 30.6554 12.4158 30.6554 -49.8476 -35.5675 12.4158 -35.5675 7.58254 GPRESSAVG: 49102000 47.256 30.0229 12.733 29.704 -50.402 -33.6973 10.558 -37.7418 7.19042 TIMING: 49102000 CPU: 70994.6, 0.00880859/step Wall: 70994.6, 0.00880859/step, 2.19725 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49102000 1850.9667 10249.4426 6800.5126 78.3147 -67865.8958 -477.1259 0.0000 0.0000 22193.9553 -27169.8299 313.6340 -49363.7851 -26994.2811 309.3369 33.5297 32.7359 311855.4912 1.6540 1.3481 PRESSURE: 49102500 901.928 54.6564 91.6214 54.6564 149.546 -96.7106 91.6214 -96.7106 -144.068 GPRESSURE: 49102500 928.626 -90.2548 201.394 -62.0077 121.85 -79.5767 -29.1714 -219.898 -61.9081 PRESSAVG: 49102500 29.799 14.975 -2.80053 14.975 -65.7004 -82.052 -2.80053 -82.052 12.5934 GPRESSAVG: 49102500 29.9621 13.1009 -1.27656 14.8383 -67.5607 -83.2628 -3.05206 -78.0733 10.9118 TIMING: 49102500 CPU: 70999, 0.00882421/step Wall: 70999, 0.00882421/step, 2.19992 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49102500 1900.8270 10351.9428 6868.7779 96.7113 -67830.2133 -378.1753 0.0000 0.0000 21925.6036 -27064.5261 309.8418 -48990.1297 -26892.8266 311.1397 302.4686 329.5227 312101.0564 -7.7693 -8.8956 LDB: ============= START OF LOAD BALANCING ============== 71004.5 LDB: ============== END OF LOAD BALANCING =============== 71004.5 LDB: =============== DONE WITH MIGRATION ================ 71004.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71004.9 LDB: Largest compute 280 load 0.042093 is 14.1% of average load 0.298789 LDB: Average compute 0.011301 is 3.8% of average load 0.298789 LDB: TIME 71004.9 LOAD: AVG 0.298789 MAX 0.319838 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71004.9 LOAD: AVG 0.298789 MAX 0.319838 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71004.9 LOAD: AVG 0.298789 MAX 0.316274 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71004.9 LDB: =============== DONE WITH MIGRATION ================ 71004.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49103000 8.68653 94.8347 -187.894 94.8347 110.937 -7.12411 -187.894 -7.12411 128.984 GPRESSURE: 49103000 75.234 -82.603 -206.994 389.781 71.033 20.5176 63.9645 -230.896 52.6403 PRESSAVG: 49103000 23.456 57.5283 -45.5487 57.5283 2.14827 -38.4031 -45.5487 -38.4031 -13.9859 GPRESSAVG: 49103000 22.1328 59.7851 -46.0593 58.629 3.67903 -38.584 -44.2056 -40.1313 -14.8944 TIMING: 49103000 CPU: 71003.5, 0.00886487/step Wall: 71003.5, 0.00886488/step, 2.20883 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49103000 1866.4748 10449.4394 6835.2457 94.4138 -67679.8379 -499.9315 0.0000 0.0000 21973.2872 -26960.9086 310.5156 -48934.1958 -26785.2712 311.4173 82.8692 66.3024 312078.9525 3.8728 3.6392 PRESSURE: 49103500 36.2011 472.464 -193.99 472.464 13.6288 -244.068 -193.99 -244.068 -995.886 GPRESSURE: 49103500 147.395 604.425 -302.381 242.963 23.27 15.4482 -239.342 -183.919 -1091.97 PRESSAVG: 49103500 -7.34607 30.9015 -21.4531 30.9015 -44.6969 -6.65535 -21.4531 -6.65535 -3.02476 GPRESSAVG: 49103500 -5.92374 31.4868 -21.4767 33.178 -44.4991 -7.32607 -20.3562 -6.23953 -4.26157 TIMING: 49103500 CPU: 71007.9, 0.00883518/step Wall: 71007.9, 0.00883518/step, 2.2002 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49103500 1830.6854 10341.5763 6888.3593 77.5902 -67639.4254 -556.7635 0.0000 0.0000 22150.0003 -26907.9774 313.0128 -49057.9777 -26739.5267 311.6491 -315.3521 -307.1017 312442.8625 -18.3559 -18.2281 PRESSURE: 49104000 -521.835 80.8138 -160.753 80.8138 -235.031 -167.986 -160.753 -167.986 -615.732 GPRESSURE: 49104000 -565.485 58.8718 -233.201 134.324 -230.658 -231.542 -120.214 -137.403 -524.946 PRESSAVG: 49104000 -35.2429 -5.21894 -39.3932 -5.21894 11.7901 -29.0963 -39.3932 -29.0963 -1.87031 GPRESSAVG: 49104000 -34.2447 -7.03379 -40.3083 -5.66734 11.4359 -28.0638 -39.1206 -30.0327 -2.17896 TIMING: 49104000 CPU: 71012.3, 0.00878936/step Wall: 71012.3, 0.00878936/step, 2.18757 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49104000 1863.7726 10308.6653 6896.0969 72.1353 -67449.3718 -718.8121 0.0000 0.0000 22071.9740 -26955.5399 311.9102 -49027.5139 -26782.4319 311.2134 -457.5327 -440.3627 313295.1289 -8.4410 -8.3293 PRESSURE: 49104500 402.079 64.1055 -259.917 64.1055 835.685 -19.8391 -259.917 -19.8391 234.823 GPRESSURE: 49104500 503.971 -43.3445 -358.774 58.9282 916.164 82.9648 -238.733 249.684 190.761 PRESSAVG: 49104500 11.0838 63.8532 -28.2201 63.8532 64.0303 -0.495763 -28.2201 -0.495763 10.1165 GPRESSAVG: 49104500 10.0018 64.5243 -28.7466 64.759 64.0338 -0.947031 -26.0898 0.699382 10.3324 TIMING: 49104500 CPU: 71016.7, 0.00876516/step Wall: 71016.7, 0.00876516/step, 2.18033 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49104500 1875.6201 10301.7412 6922.1597 76.4422 -67527.1887 -655.5118 0.0000 0.0000 22196.8460 -26809.8913 313.6748 -49006.7373 -26629.2096 311.5150 490.8620 536.9656 312002.3617 28.4102 28.1227 LDB: ============= START OF LOAD BALANCING ============== 71018.6 LDB: ============== END OF LOAD BALANCING =============== 71018.6 LDB: =============== DONE WITH MIGRATION ================ 71018.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71019 LDB: Largest compute 280 load 0.040797 is 13.6% of average load 0.299946 LDB: Average compute 0.011342 is 3.8% of average load 0.299946 LDB: TIME 71019 LOAD: AVG 0.299946 MAX 0.323291 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71019 LOAD: AVG 0.299946 MAX 0.323291 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71019 LOAD: AVG 0.299946 MAX 0.317643 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71019 LDB: =============== DONE WITH MIGRATION ================ 71019 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49105000 WRITING COORDINATES TO RESTART FILE AT STEP 49105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49105000 655.943 16.2031 -566.047 16.2031 563.729 -300.64 -566.047 -300.64 -243.235 GPRESSURE: 49105000 594.293 72.2012 -572.175 -152.96 603.912 -122.854 -315.229 -182.002 -142.192 PRESSAVG: 49105000 60.5612 19.3473 -16.6694 19.3473 -40.9744 29.1397 -16.6694 29.1397 9.21183 GPRESSAVG: 49105000 60.3809 18.9554 -17.2919 19.2826 -38.6224 29.1143 -15.1707 28.1562 10.033 TIMING: 49105000 CPU: 71021.1, 0.00896859/step Wall: 71021.1, 0.00896859/step, 2.22969 hours remaining, 3769.523438 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: 49105000 1838.6370 10288.0696 6886.3948 84.3591 -67748.1426 -525.8270 0.0000 0.0000 21943.9000 -27232.6091 310.1003 -49176.5091 -27065.2821 310.7864 325.4790 352.0042 311042.0784 9.5995 10.5972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49105000 PRESSURE: 49105500 275.673 -36.9087 242.732 -36.9087 -357.481 -493.967 242.732 -493.967 -247.391 GPRESSURE: 49105500 135.19 -166.716 80.8299 92.6184 -317.986 -490.299 430.376 -264.989 -101.684 PRESSAVG: 49105500 103.726 26.5396 -10.0219 26.5396 -38.6837 18.8041 -10.0219 18.8041 24.3314 GPRESSAVG: 49105500 104.196 24.9004 -9.97203 26.5412 -38.753 21.4703 -11.2813 19.7022 24.2027 TIMING: 49105500 CPU: 71025.6, 0.00891739/step Wall: 71025.6, 0.00891739/step, 2.21572 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49105500 1895.1815 10402.2177 6921.8664 70.3043 -67543.3418 -672.0472 0.0000 0.0000 22011.5197 -26914.2994 311.0559 -48925.8191 -26743.1788 310.6588 -109.7331 -94.8265 311567.1728 29.7913 29.8819 PRESSURE: 49106000 166.973 340.299 98.9875 340.299 247.243 -199.88 98.9875 -199.88 -502.203 GPRESSURE: 49106000 123.822 554.924 218.124 243.485 233.057 -213.498 -33.5761 -250.093 -487.498 PRESSAVG: 49106000 45.8482 59.0914 29.5658 59.0914 6.81705 -52.002 29.5658 -52.002 7.346 GPRESSAVG: 49106000 48.5613 59.0467 31.0403 57.1494 6.13869 -51.8195 28.9531 -51.5309 7.94014 TIMING: 49106000 CPU: 71030.1, 0.00893753/step Wall: 71030.1, 0.00893753/step, 2.21949 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49106000 1882.2655 10461.2719 6822.0677 85.1996 -67657.8050 -675.8448 0.0000 0.0000 21805.5154 -27277.3299 308.1447 -49082.8452 -27101.6089 310.0849 -29.3291 -43.5396 310844.7788 20.0038 20.8800 LDB: ============= START OF LOAD BALANCING ============== 71032.9 LDB: ============== END OF LOAD BALANCING =============== 71032.9 LDB: =============== DONE WITH MIGRATION ================ 71032.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71033.3 LDB: Largest compute 280 load 0.039819 is 13.3% of average load 0.300365 LDB: Average compute 0.011354 is 3.8% of average load 0.300365 LDB: TIME 71033.3 LOAD: AVG 0.300365 MAX 0.317191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71033.3 LOAD: AVG 0.300365 MAX 0.317191 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71033.3 LOAD: AVG 0.300365 MAX 0.317191 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71033.3 LDB: =============== DONE WITH MIGRATION ================ 71033.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49106500 -167.799 -156.993 315.446 -156.993 398.448 12.3552 315.446 12.3552 -233.363 GPRESSURE: 49106500 -67.3809 -38.0599 339.646 1.82219 312.28 139.792 157.374 -227.722 -284.262 PRESSAVG: 49106500 17.7953 15.4732 -64.4378 15.4732 -14.3972 16.2362 -64.4378 16.2362 -19.4302 GPRESSAVG: 49106500 17.3189 15.2468 -65.8502 15.6526 -13.4398 16.4346 -64.1752 15.9839 -21.1276 TIMING: 49106500 CPU: 71034.5, 0.00886928/step Wall: 71034.5, 0.00886928/step, 2.20131 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49106500 1856.4674 10530.1430 6878.2653 95.6887 -67933.7048 -561.3839 0.0000 0.0000 21816.3115 -27318.2127 308.2973 -49134.5243 -27142.3867 309.1801 -0.9047 -13.1210 311764.6262 -5.3440 -5.7495 PRESSURE: 49107000 397.962 47.3445 -325.365 47.3445 50.0968 -13.3447 -325.365 -13.3447 -258.387 GPRESSURE: 49107000 274.41 28.8222 -141.259 93.0636 373.506 120.453 -345.904 -10.4622 -391.692 PRESSAVG: 49107000 21.3232 0.664966 19.8267 0.664966 -31.864 -36.5643 19.8267 -36.5643 1.89058 GPRESSAVG: 49107000 20.532 2.56934 22.3062 0.578971 -32.8231 -36.5418 22.6864 -34.0942 3.94676 TIMING: 49107000 CPU: 71038.9, 0.00882157/step Wall: 71038.9, 0.00882157/step, 2.18824 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49107000 1934.5288 10380.6557 6814.0354 81.9020 -67824.2830 -571.5063 0.0000 0.0000 22079.2632 -27105.4042 312.0132 -49184.6673 -26938.3505 311.0402 63.2238 85.4077 311172.2878 -2.8834 -2.7814 PRESSURE: 49107500 -130.576 524.473 -233.067 524.473 36.5025 -166.836 -233.067 -166.836 167.977 GPRESSURE: 49107500 -144.164 446.375 -166.372 382.216 66.256 -196.2 -310.528 -198.032 178.301 PRESSAVG: 49107500 -16.2285 28.3104 -11.9906 28.3104 -20.7227 26.6067 -11.9906 26.6067 -9.90665 GPRESSAVG: 49107500 -15.2674 27.3968 -10.8033 29.3351 -20.9877 26.7146 -10.4393 24.2296 -10.5897 TIMING: 49107500 CPU: 71043.4, 0.00892487/step Wall: 71043.4, 0.00892487/step, 2.21262 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49107500 1894.9936 10285.2829 6863.7435 76.1438 -67883.4455 -516.2811 0.0000 0.0000 21994.8115 -27284.7512 310.8198 -49279.5627 -27116.8185 309.6581 24.6346 33.4644 312312.7496 -15.6193 -15.6150 LDB: ============= START OF LOAD BALANCING ============== 71047.1 LDB: ============== END OF LOAD BALANCING =============== 71047.1 LDB: =============== DONE WITH MIGRATION ================ 71047.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71047.4 LDB: Largest compute 280 load 0.042251 is 14.1% of average load 0.299049 LDB: Average compute 0.011327 is 3.8% of average load 0.299049 LDB: TIME 71047.4 LOAD: AVG 0.299049 MAX 0.320873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71047.4 LOAD: AVG 0.299049 MAX 0.320873 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71047.4 LOAD: AVG 0.299049 MAX 0.316897 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71047.4 LDB: =============== DONE WITH MIGRATION ================ 71047.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49108000 313.627 -56.6922 22.3702 -56.6922 -51.617 -202.584 22.3702 -202.584 345.776 GPRESSURE: 49108000 445.124 253.36 9.07244 -167.627 -210.662 -355.497 -50.5358 -62.8471 452.703 PRESSAVG: 49108000 28.7768 -18.611 -8.02142 -18.611 -42.5709 2.28434 -8.02142 2.28434 -10.5009 GPRESSAVG: 49108000 27.1418 -18.2659 -7.93118 -20.9979 -42.5202 -1.29827 -9.81297 3.3721 -10.9015 TIMING: 49108000 CPU: 71047.8, 0.00878584/step Wall: 71047.8, 0.00878584/step, 2.17694 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49108000 1821.0878 10345.0101 6851.8426 86.6332 -67710.8840 -547.8530 0.0000 0.0000 22114.2020 -27039.9612 312.5070 -49154.1632 -26864.8366 310.1977 202.5954 229.0552 311282.7925 -8.0983 -8.7600 PRESSURE: 49108500 -354.507 -134.921 230.044 -134.921 -315.358 -140.633 230.044 -140.633 -292.823 GPRESSURE: 49108500 -363.347 -108.074 245.43 -146.514 -264.629 -250.351 301.613 -120.481 -364.907 PRESSAVG: 49108500 47.8264 -36.9658 54.9032 -36.9658 -80.0655 -53.7525 54.9032 -53.7525 21.2558 GPRESSAVG: 49108500 46.6264 -36.4645 54.5428 -34.9002 -79.7021 -51.3942 55.3408 -55.8892 20.6967 TIMING: 49108500 CPU: 71052.2, 0.00881842/step Wall: 71052.2, 0.00881842/step, 2.18378 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49108500 1882.9567 10353.2546 6868.6038 85.6552 -67435.6961 -782.5894 0.0000 0.0000 22057.6957 -26970.1195 311.7084 -49027.8153 -26802.0505 310.6337 -320.8959 -330.9611 312763.5752 -3.6611 -4.1264 PRESSURE: 49109000 246.781 -455.153 39.9637 -455.153 -696.235 142.383 39.9637 142.383 405.928 GPRESSURE: 49109000 78.2869 -513.001 192.721 -296.461 -515.175 183.929 -84.5723 77.0085 401.262 PRESSAVG: 49109000 16.1123 -13.9427 59.8304 -13.9427 -1.72283 -51.1877 59.8304 -51.1877 -5.09925 GPRESSAVG: 49109000 15.6474 -15.8712 58.228 -11.8497 -3.29727 -51.3252 58.4089 -50.9115 -6.11825 TIMING: 49109000 CPU: 71056.6, 0.00883195/step Wall: 71056.6, 0.00883195/step, 2.18591 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49109000 1836.3956 10315.2240 6883.1696 70.5331 -67861.3339 -425.4016 0.0000 0.0000 22104.5319 -27076.8814 312.3703 -49181.4133 -26902.8214 311.0256 -14.5089 -11.8753 312261.8702 3.0967 2.0773 LDB: ============= START OF LOAD BALANCING ============== 71061.2 LDB: ============== END OF LOAD BALANCING =============== 71061.2 LDB: =============== DONE WITH MIGRATION ================ 71061.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71061.6 LDB: Largest compute 280 load 0.040839 is 13.7% of average load 0.298977 LDB: Average compute 0.011286 is 3.8% of average load 0.298977 LDB: TIME 71061.6 LOAD: AVG 0.298977 MAX 0.319818 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71061.6 LOAD: AVG 0.298977 MAX 0.319818 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71061.6 LOAD: AVG 0.298977 MAX 0.316395 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71061.6 LDB: =============== DONE WITH MIGRATION ================ 71061.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49109500 178.682 489.378 432.966 489.378 622.66 -36.7536 432.966 -36.7536 379.186 GPRESSURE: 49109500 212.535 384.865 355.79 363.952 631.916 -58.3468 413.318 55.2885 395.4 PRESSAVG: 49109500 64.7783 38.0059 90.1323 38.0059 -36.5493 -42.7952 90.1323 -42.7952 3.04726 GPRESSAVG: 49109500 65.217 37.992 89.4305 36.9729 -36.3627 -44.8739 89.9431 -39.852 2.85678 TIMING: 49109500 CPU: 71061, 0.00887339/step Wall: 71061, 0.00887339/step, 2.19493 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49109500 1867.1855 10385.1356 6944.1260 76.2912 -67757.9445 -392.2341 0.0000 0.0000 21973.0264 -26904.4139 310.5119 -48877.4404 -26735.9333 311.0344 393.5092 413.2835 311776.6176 10.4254 10.5704 WRITING COORDINATES TO DCD FILE AT STEP 49110000 WRITING COORDINATES TO RESTART FILE AT STEP 49110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49110000 -20.8757 104.597 127.427 104.597 -262.841 -243.11 127.427 -243.11 -641.564 GPRESSURE: 49110000 9.03821 92.0121 42.0458 263.69 -358.812 -254.552 206.382 -97.544 -526.599 PRESSAVG: 49110000 49.0165 28.6002 7.65956 28.6002 -27.0522 -60.3397 7.65956 -60.3397 -13.7586 GPRESSAVG: 49110000 49.9902 27.6792 7.44996 27.0542 -28.1796 -60.029 5.8679 -62.0861 -13.9022 TIMING: 49110000 CPU: 71065.5, 0.0088646/step Wall: 71065.5, 0.0088646/step, 2.19153 hours remaining, 3769.523438 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: 49110000 1860.3715 10479.1254 6899.1348 87.7220 -67752.9830 -601.6149 0.0000 0.0000 22047.3431 -26980.9010 311.5621 -49028.2441 -26803.1640 312.6386 -308.4270 -292.1244 311983.7108 2.7352 2.6361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49110000 PRESSURE: 49110500 -227.347 -190.231 -10.1317 -190.231 -5.44699 176.153 -10.1317 176.153 382.523 GPRESSURE: 49110500 -210.519 -82.851 -49.9126 -251.19 151.922 267.787 -70.4074 -97.9149 284.013 PRESSAVG: 49110500 64.8186 16.8978 12.4354 16.8978 -18.4581 15.9823 12.4354 15.9823 15.0149 GPRESSAVG: 49110500 66.6734 15.7796 13.6913 18.2936 -18.1799 16.1971 10.6144 14.38 14.6636 TIMING: 49110500 CPU: 71069.9, 0.0088958/step Wall: 71069.9, 0.0088958/step, 2.198 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49110500 1852.5182 10428.3481 6835.6705 77.0531 -67810.4060 -685.1729 0.0000 0.0000 21942.8761 -27359.1129 310.0859 -49301.9890 -27188.9010 309.6654 49.9098 75.1385 311334.2275 20.4585 21.0524 LDB: ============= START OF LOAD BALANCING ============== 71075.4 LDB: ============== END OF LOAD BALANCING =============== 71075.4 LDB: =============== DONE WITH MIGRATION ================ 71075.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71075.8 LDB: Largest compute 280 load 0.040660 is 13.5% of average load 0.301184 LDB: Average compute 0.011377 is 3.8% of average load 0.301184 LDB: TIME 71075.8 LOAD: AVG 0.301184 MAX 0.34516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71075.8 LOAD: AVG 0.301184 MAX 0.34516 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71075.8 LOAD: AVG 0.301184 MAX 0.317732 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71075.8 LDB: =============== DONE WITH MIGRATION ================ 71075.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49111000 16.1564 -257.816 45.4404 -257.816 178.765 -57.176 45.4404 -57.176 531.984 GPRESSURE: 49111000 166.738 -162.453 0.0348007 -192.153 100.892 -87.0396 2.30751 -290.877 455.608 PRESSAVG: 49111000 -4.18723 -5.04661 21.3613 -5.04661 15.4215 60.92 21.3613 60.92 -3.4188 GPRESSAVG: 49111000 -2.77247 -3.88067 22.9079 -4.73776 15.9313 62.3275 19.1324 61.9069 -3.54822 TIMING: 49111000 CPU: 71074.4, 0.00897031/step Wall: 71074.4, 0.00897032/step, 2.21517 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49111000 1843.8186 10411.7725 6890.5006 76.8216 -67713.5041 -638.0656 0.0000 0.0000 21864.6926 -27263.9638 308.9810 -49128.6565 -27093.1669 309.8566 242.3017 241.0794 311109.0770 2.6052 3.2035 PRESSURE: 49111500 427.398 -78.4558 254.403 -78.4558 978.324 -385.136 254.403 -385.136 -46.6733 GPRESSURE: 49111500 707.771 -30.8509 158.261 -99.2865 889.378 -329.139 166.953 -202.219 -153.512 PRESSAVG: 49111500 8.1899 2.56951 81.2733 2.56951 -45.3588 -29.4488 81.2733 -29.4488 16.8446 GPRESSAVG: 49111500 7.32401 1.3708 82.3167 2.61179 -44.6238 -29.2081 80.7608 -28.9369 17.471 TIMING: 49111500 CPU: 71078.9, 0.0089636/step Wall: 71078.9, 0.0089636/step, 2.21227 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49111500 1809.4456 10300.7168 6825.7260 84.4841 -67937.5363 -394.6654 0.0000 0.0000 22154.2000 -27157.6292 313.0722 -49311.8292 -26985.5650 308.9985 453.0162 481.2122 310768.4919 -6.7748 -6.6096 PRESSURE: 49112000 -77.6383 -296.92 -13.3756 -296.92 187.745 -13.6995 -13.3756 -13.6995 -521.31 GPRESSURE: 49112000 -17.4122 -300.173 -150.325 -362.443 203.246 -130.338 -228.693 -205.131 -555.1 PRESSAVG: 49112000 21.8107 -13.4736 5.69667 -13.4736 16.4333 55.1602 5.69667 55.1602 3.42269 GPRESSAVG: 49112000 21.8162 -13.2188 3.87553 -13.7261 16.7549 54.8775 5.2516 56.0629 2.19583 TIMING: 49112000 CPU: 71083.4, 0.00902168/step Wall: 71083.4, 0.00902168/step, 2.22535 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49112000 1936.1052 10440.0488 6878.1391 88.6568 -67637.0202 -597.3815 0.0000 0.0000 21832.9059 -27058.5459 308.5318 -48891.4517 -26890.0812 310.5205 -137.0681 -123.0887 311555.5978 13.8889 13.5890 PRESSURE: 49112500 2.65515 -67.8851 131.56 -67.8851 -545.94 866.652 131.56 866.652 82.6986 GPRESSURE: 49112500 -0.0257531 -161.098 157.281 -74.6539 -545.182 867.841 189.118 646.401 148.08 PRESSAVG: 49112500 6.75169 37.4069 74.9671 37.4069 -43.2593 37.4628 74.9671 37.4628 5.06272 GPRESSAVG: 49112500 6.41071 37.1599 76.7417 37.4183 -43.9032 36.8542 76.1643 39.5331 3.59816 TIMING: 49112500 CPU: 71087.9, 0.00895845/step Wall: 71087.9, 0.00895846/step, 2.20851 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49112500 1880.4609 10412.4669 6909.7134 83.9568 -67953.3785 -496.4898 0.0000 0.0000 21829.1828 -27334.0875 308.4792 -49163.2702 -27157.2886 310.9279 -153.5289 -132.3758 311032.7842 -10.4816 -11.2981 LDB: ============= START OF LOAD BALANCING ============== 71089.8 LDB: ============== END OF LOAD BALANCING =============== 71089.8 LDB: =============== DONE WITH MIGRATION ================ 71089.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71090.2 LDB: Largest compute 280 load 0.039038 is 13.0% of average load 0.299948 LDB: Average compute 0.011365 is 3.8% of average load 0.299948 LDB: TIME 71090.2 LOAD: AVG 0.299948 MAX 0.329844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71090.2 LOAD: AVG 0.299948 MAX 0.329844 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71090.2 LOAD: AVG 0.299948 MAX 0.317936 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71090.2 LDB: =============== DONE WITH MIGRATION ================ 71090.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49113000 127.096 160.931 -186.451 160.931 -331.051 -15.1284 -186.451 -15.1284 200.352 GPRESSURE: 49113000 135.112 18.0117 -71.3477 306.747 -104.637 76.0184 -177.995 -153.463 67.7294 PRESSAVG: 49113000 10.4743 52.321 -28.7677 52.321 -14.4148 45.1362 -28.7677 45.1362 -3.67999 GPRESSAVG: 49113000 9.95881 51.1555 -30.1811 52.6092 -15.0332 46.1371 -30.8381 46.0436 -4.51565 TIMING: 49113000 CPU: 71092.3, 0.0089039/step Wall: 71092.3, 0.0089039/step, 2.19382 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49113000 1874.0560 10416.2302 6866.8586 80.3670 -67605.8200 -732.8102 0.0000 0.0000 21941.7850 -27159.3334 310.0704 -49101.1184 -26993.0059 310.5028 -1.2008 32.7347 311355.8578 -2.5402 -3.1967 PRESSURE: 49113500 -432.991 -209.704 2.21831 -209.704 -156.565 164.902 2.21831 164.902 60.2739 GPRESSURE: 49113500 -433.699 -346.14 -87.0823 -201.117 -121.563 238.93 117.35 253.689 -17.1849 PRESSAVG: 49113500 14.1607 -14.5032 -0.847708 -14.5032 -39.3838 32.7385 -0.847708 32.7385 14.325 GPRESSAVG: 49113500 13.3042 -14.6089 -1.30926 -15.7043 -39.1919 33.1248 1.52782 33.7094 16.4419 TIMING: 49113500 CPU: 71096.8, 0.00886885/step Wall: 71096.8, 0.00886885/step, 2.18395 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49113500 1828.3597 10500.5439 6844.5125 86.5867 -67678.0684 -692.6320 0.0000 0.0000 21756.6037 -27354.0938 307.4536 -49110.6975 -27190.4259 309.9320 -176.4274 -190.8158 310854.1459 -3.6327 -3.1486 PRESSURE: 49114000 -239.448 345.387 37.6205 345.387 164.865 59.8765 37.6205 59.8765 -79.0821 GPRESSURE: 49114000 -216.888 248.971 -96.2887 293.143 164.008 155.375 -66.935 -98.6074 -91.3142 PRESSAVG: 49114000 -57.1304 17.3455 -39.6713 17.3455 15.1082 50.1103 -39.6713 50.1103 -1.24038 GPRESSAVG: 49114000 -58.4501 17.0644 -37.2262 16.0842 16.5933 49.2159 -39.6549 49.7815 -2.88627 TIMING: 49114000 CPU: 71101.2, 0.00887266/step Wall: 71101.2, 0.00887267/step, 2.18366 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49114000 1854.6028 10385.4432 6831.3483 78.1067 -67639.3176 -754.3585 0.0000 0.0000 21872.0945 -27372.0806 309.0856 -49244.1751 -27195.2922 309.3949 -51.2217 -48.0647 310162.1472 -14.4209 -14.9143 LDB: ============= START OF LOAD BALANCING ============== 71104 LDB: ============== END OF LOAD BALANCING =============== 71104 LDB: =============== DONE WITH MIGRATION ================ 71104 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71104.4 LDB: Largest compute 280 load 0.040183 is 13.4% of average load 0.299997 LDB: Average compute 0.011350 is 3.8% of average load 0.299997 LDB: TIME 71104.4 LOAD: AVG 0.299997 MAX 0.321598 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71104.4 LOAD: AVG 0.299997 MAX 0.321598 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71104.4 LOAD: AVG 0.299997 MAX 0.317415 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71104.4 LDB: =============== DONE WITH MIGRATION ================ 71104.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49114500 292.626 -108.972 -38.2443 -108.972 -721.525 225.629 -38.2443 225.629 34.4504 GPRESSURE: 49114500 225.757 111.232 62.7388 125.712 -598.087 250.777 -91.3358 -5.59331 45.5594 PRESSAVG: 49114500 -46.8069 12.9591 16.146 12.9591 69.506 -37.0787 16.146 -37.0787 13.4419 GPRESSAVG: 49114500 -46.6086 12.5272 15.9321 12.8797 69.5845 -35.5084 16.1494 -37.1628 13.0668 TIMING: 49114500 CPU: 71105.6, 0.00883331/step Wall: 71105.6, 0.00883331/step, 2.17275 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49114500 1878.5156 10325.9784 6842.0808 100.0133 -67860.1795 -622.2193 0.0000 0.0000 21889.5312 -27446.2795 309.3320 -49335.8107 -27276.1335 308.9838 -131.4830 -108.9236 309889.1868 12.0470 12.0143 WRITING COORDINATES TO DCD FILE AT STEP 49115000 WRITING COORDINATES TO RESTART FILE AT STEP 49115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49115000 -41.3939 98.084 -72.4831 98.084 336.646 -15.9279 -72.4831 -15.9279 271.058 GPRESSURE: 49115000 19.9829 65.4111 -129.108 55.1932 381.237 -11.4081 113.495 -164.762 223.009 PRESSAVG: 49115000 -2.02647 55.1182 -67.7295 55.1182 4.80662 -69.0149 -67.7295 -69.0149 -33.9332 GPRESSAVG: 49115000 -2.73014 56.7208 -68.4971 53.5245 4.77425 -69.5266 -66.9722 -70.335 -34.3454 TIMING: 49115000 CPU: 71110, 0.00887439/step Wall: 71110, 0.00887439/step, 2.18162 hours remaining, 3769.523438 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: 49115000 1890.1032 10358.9928 6832.7072 87.4366 -67660.5366 -667.1624 0.0000 0.0000 21746.9851 -27411.4741 307.3176 -49158.4592 -27237.4470 309.1299 188.7700 208.0763 310893.7853 -10.3843 -10.7671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49115000 PRESSURE: 49115500 50.3464 333.301 -133.58 333.301 971.607 23.5698 -133.58 23.5698 270.863 GPRESSURE: 49115500 344.206 319.579 -208.981 405.899 919.933 64.1597 -59.5997 -45.5076 135.085 PRESSAVG: 49115500 -29.5636 43.761 26.2041 43.761 101.291 -22.4381 26.2041 -22.4381 -20.9116 GPRESSAVG: 49115500 -29.4593 43.4728 28.3756 44.1558 100.748 -23.7499 25.6013 -20.9813 -20.9925 TIMING: 49115500 CPU: 71114.4, 0.00878397/step Wall: 71114.4, 0.00878398/step, 2.15817 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49115500 1878.8231 10293.0422 6923.7204 73.3336 -67683.2611 -659.2406 0.0000 0.0000 22110.1910 -27063.3914 312.4503 -49173.5824 -26887.7570 310.0044 430.9386 466.4081 310890.6650 16.9386 16.7653 LDB: ============= START OF LOAD BALANCING ============== 71118.2 LDB: ============== END OF LOAD BALANCING =============== 71118.2 LDB: =============== DONE WITH MIGRATION ================ 71118.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71118.5 LDB: Largest compute 280 load 0.045215 is 15.1% of average load 0.300262 LDB: Average compute 0.011373 is 3.8% of average load 0.300262 LDB: TIME 71118.5 LOAD: AVG 0.300262 MAX 0.32293 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71118.5 LOAD: AVG 0.300262 MAX 0.32293 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71118.5 LOAD: AVG 0.300262 MAX 0.317018 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71118.5 LDB: =============== DONE WITH MIGRATION ================ 71118.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49116000 228.269 82.292 -160.218 82.292 235.434 48.8482 -160.218 48.8482 76.106 GPRESSURE: 49116000 182.605 32.7627 -225.774 153.892 264.411 -47.1088 -101.68 -120.107 148.578 PRESSAVG: 49116000 -74.2165 74.9312 128.158 74.9312 52.9056 3.46503 128.158 3.46503 27.7965 GPRESSAVG: 49116000 -73.6905 76.1868 125.971 75.054 53.817 4.5083 126.042 1.88095 27.9001 TIMING: 49116000 CPU: 71118.9, 0.00891032/step Wall: 71118.9, 0.00891032/step, 2.18798 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49116000 1870.9838 10344.1940 6827.6099 78.7228 -67827.1173 -602.4884 0.0000 0.0000 22154.4865 -27153.6088 313.0762 -49308.0953 -26979.7115 311.7170 179.9363 198.5312 310380.8446 2.1619 2.6755 PRESSURE: 49116500 92.8351 493.009 326.25 493.009 -8.90407 -12.4053 326.25 -12.4053 90.8782 GPRESSURE: 49116500 142.102 504.172 286.739 460.596 -48.3578 36.6475 154.227 -167.649 181.444 PRESSAVG: 49116500 6.36919 38.6288 63.0113 38.6288 -35.7113 -31.1713 63.0113 -31.1713 -8.04603 GPRESSAVG: 49116500 6.35816 37.4761 62.9125 36.2669 -34.4782 -29.5168 62.5317 -31.4566 -6.79514 TIMING: 49116500 CPU: 71123.3, 0.00888224/step Wall: 71123.3, 0.00888224/step, 2.17985 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49116500 1897.6436 10360.2353 6866.3870 79.0044 -67689.4288 -628.7120 0.0000 0.0000 22025.5583 -27089.3121 311.2543 -49114.8705 -26915.4436 311.0362 58.2697 91.7294 310679.8996 -12.4627 -11.6384 PRESSURE: 49117000 241.663 199.137 304.413 199.137 135.162 72.844 304.413 72.844 491.98 GPRESSURE: 49117000 173.081 147.982 271.3 202.421 290.747 13.3018 187.068 -14.4104 446.623 PRESSAVG: 49117000 -43.3744 63.7902 -1.19552 63.7902 -0.93188 -19.8282 -1.19552 -19.8282 -0.251935 GPRESSAVG: 49117000 -40.972 63.5632 -1.49682 65.6372 -1.69165 -18.7396 -0.266563 -20.4094 -1.36083 TIMING: 49117000 CPU: 71127.8, 0.00885052/step Wall: 71127.8, 0.00885052/step, 2.17084 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49117000 1814.8603 10514.3248 6791.7701 75.2245 -67668.2275 -482.6736 0.0000 0.0000 21982.2100 -26972.5115 310.6417 -48954.7215 -26797.8385 311.4919 289.6018 303.4836 312905.2918 -14.8527 -14.6748 LDB: ============= START OF LOAD BALANCING ============== 71132.4 LDB: ============== END OF LOAD BALANCING =============== 71132.4 LDB: =============== DONE WITH MIGRATION ================ 71132.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71132.7 LDB: Largest compute 280 load 0.040952 is 13.6% of average load 0.301268 LDB: Average compute 0.011386 is 3.8% of average load 0.301268 LDB: TIME 71132.7 LOAD: AVG 0.301268 MAX 0.3299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71132.7 LOAD: AVG 0.301268 MAX 0.3299 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71132.7 LOAD: AVG 0.301268 MAX 0.319303 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71132.7 LDB: =============== DONE WITH MIGRATION ================ 71132.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49117500 -263.037 -323.453 -61.0922 -323.453 271.957 -97.4774 -61.0922 -97.4774 850.911 GPRESSURE: 49117500 20.492 -281.619 -75.6239 -392.634 168.862 -96.8116 -124.082 -92.7437 681.93 PRESSAVG: 49117500 -9.03399 93.3821 6.49652 93.3821 -19.3333 -23.6953 6.49652 -23.6953 -11.9397 GPRESSAVG: 49117500 -7.77063 92.5866 7.13529 96.0841 -22.4031 -22.6803 6.76788 -23.7192 -12.1712 TIMING: 49117500 CPU: 71132.2, 0.00886936/step Wall: 71132.2, 0.00886935/step, 2.17422 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49117500 1897.8145 10425.1179 6899.8370 75.6613 -67781.8881 -540.1654 0.0000 0.0000 21999.8582 -27023.7644 310.8911 -49023.6227 -26852.1645 311.5428 286.6106 290.4279 311561.5287 -13.4356 -14.1150 PRESSURE: 49118000 34.8794 -74.7839 302.672 -74.7839 -314.949 237.495 302.672 237.495 433.924 GPRESSURE: 49118000 144.425 -39.4358 288.652 99.4132 -401.207 193.329 453.946 127.924 418.18 PRESSAVG: 49118000 -40.285 6.87132 43.1582 6.87132 -47.0491 -1.2282 43.1582 -1.2282 10.259 GPRESSAVG: 49118000 -41.0407 8.18199 43.8131 6.71508 -47.7036 -3.49008 45.0071 -1.87678 9.35994 TIMING: 49118000 CPU: 71136.6, 0.00882137/step Wall: 71136.6, 0.00882138/step, 2.16124 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49118000 1884.7063 10407.3844 6869.9696 79.9853 -67692.0246 -619.5020 0.0000 0.0000 21867.8484 -27201.6326 309.0256 -49069.4810 -27025.7294 311.5239 51.2849 53.7991 312089.2774 -25.6917 -26.4615 PRESSURE: 49118500 -211.247 -642.553 -100.898 -642.553 -257.25 -39.6211 -100.898 -39.6211 -388.162 GPRESSURE: 49118500 -187.524 -387.927 97.0171 -613.088 -256.165 -24.9836 -297.223 -62.0703 -375.717 PRESSAVG: 49118500 -30.2055 6.55214 -43.2804 6.55214 -28.1516 -37.6944 -43.2804 -37.6944 -22.3962 GPRESSAVG: 49118500 -29.2446 6.87696 -43.9642 4.91057 -27.4534 -39.46 -42.5034 -34.9582 -21.2689 TIMING: 49118500 CPU: 71141, 0.00883715/step Wall: 71141, 0.00883715/step, 2.16387 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49118500 1838.2965 10246.9590 6860.4681 82.4166 -67375.1178 -911.0790 0.0000 0.0000 21932.8223 -27325.2343 309.9438 -49258.0566 -27150.9106 310.1595 -285.5527 -273.1354 312329.5440 -26.9178 -25.9890 LDB: ============= START OF LOAD BALANCING ============== 71146.5 LDB: ============== END OF LOAD BALANCING =============== 71146.5 LDB: =============== DONE WITH MIGRATION ================ 71146.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71146.8 LDB: Largest compute 121 load 0.037977 is 12.7% of average load 0.299616 LDB: Average compute 0.011320 is 3.8% of average load 0.299616 LDB: TIME 71146.8 LOAD: AVG 0.299616 MAX 0.324703 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71146.8 LOAD: AVG 0.299616 MAX 0.324703 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71146.8 LOAD: AVG 0.299616 MAX 0.316773 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71146.8 LDB: =============== DONE WITH MIGRATION ================ 71146.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49119000 619.305 113.871 -120.337 113.871 245.96 -456.27 -120.337 -456.27 370.558 GPRESSURE: 49119000 575.121 57.8835 -95.0414 195.538 367.315 -402.235 -10.2213 -479.61 343.764 PRESSAVG: 49119000 26.9027 -0.0593165 -63.0849 -0.0593166 -23.4728 4.67488 -63.0849 4.67488 -0.198961 GPRESSAVG: 49119000 26.4008 -1.1889 -62.1924 1.12038 -24.136 6.16742 -61.413 1.78592 -0.781383 TIMING: 49119000 CPU: 71145.4, 0.00881886/step Wall: 71145.4, 0.00881886/step, 2.15817 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49119000 1833.5091 10251.0571 6869.2712 91.0733 -67891.3657 -418.2623 0.0000 0.0000 21846.6735 -27418.0439 308.7264 -49264.7174 -27250.8679 310.1462 411.9410 428.7332 312535.6974 1.0770 0.4945 PRESSURE: 49119500 260.325 -258.844 -426.792 -258.844 123.129 129.767 -426.792 129.767 -79.1736 GPRESSURE: 49119500 135.683 -152.019 -258.266 -124.12 354.997 236.372 -494.908 -127.57 -114.195 PRESSAVG: 49119500 29.3571 23.7962 -29.3961 23.7962 -39.2789 -24.2902 -29.3961 -24.2902 -12.9381 GPRESSAVG: 49119500 30.2776 24.0564 -29.1438 24.7199 -39.0255 -24.3499 -29.0879 -23.0728 -15.0731 TIMING: 49119500 CPU: 71149.8, 0.00882634/step Wall: 71149.8, 0.00882634/step, 2.15878 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49119500 1912.8123 10414.0665 6887.7752 90.9584 -67769.2696 -431.9330 0.0000 0.0000 21884.7453 -27010.8449 309.2644 -48895.5902 -26836.9844 309.9939 101.4267 125.4951 312164.8046 -7.6200 -7.9404 WRITING COORDINATES TO DCD FILE AT STEP 49120000 WRITING COORDINATES TO RESTART FILE AT STEP 49120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49120000 -354.652 162.249 -25.0034 162.249 -511.806 107.244 -25.0034 107.244 -142.419 GPRESSURE: 49120000 -386.029 196.829 54.1065 243.878 -375.446 207.507 -37.7654 -53.0541 -197.361 PRESSAVG: 49120000 20.2981 36.7692 44.1377 36.7692 -13.1636 -3.30802 44.1377 -3.30802 7.07949 GPRESSAVG: 49120000 20.4362 37.4359 42.5892 36.6154 -12.7165 -3.66729 43.6218 -0.978722 8.01623 TIMING: 49120000 CPU: 71154.3, 0.00885289/step Wall: 71154.3, 0.00885289/step, 2.16404 hours remaining, 3769.523438 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: 49120000 1855.7539 10292.3911 6841.7011 87.6242 -67680.4197 -583.5538 0.0000 0.0000 21995.6032 -27190.9000 310.8310 -49186.5031 -27022.9517 309.8971 -336.2922 -319.6120 312211.3603 4.7380 5.2453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49120000 PRESSURE: 49120500 -407.794 171.489 202.295 171.489 242.809 -22.6487 202.295 -22.6487 -90.685 GPRESSURE: 49120500 -370.61 8.58213 224.172 237.739 351.767 128.932 0.114923 -287.342 -160.187 PRESSAVG: 49120500 -5.30604 33.4156 47.8333 33.4156 -6.88631 43.3411 47.8333 43.3411 -8.85998 GPRESSAVG: 49120500 -5.40046 35.1397 47.334 32.4009 -6.92661 43.2855 49.8051 41.8111 -7.86472 TIMING: 49120500 CPU: 71158.7, 0.00891056/step Wall: 71158.7, 0.00891056/step, 2.1769 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49120500 1835.7139 10443.6828 6890.7737 81.4436 -68158.3221 -420.8846 0.0000 0.0000 21882.9634 -27444.6294 309.2392 -49327.5928 -27269.2794 309.6708 -85.2236 -59.6766 311249.9879 -7.0174 -6.7306 LDB: ============= START OF LOAD BALANCING ============== 71160.7 LDB: ============== END OF LOAD BALANCING =============== 71160.7 LDB: =============== DONE WITH MIGRATION ================ 71160.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71161 LDB: Largest compute 2843 load 0.037193 is 12.4% of average load 0.300205 LDB: Average compute 0.011326 is 3.8% of average load 0.300205 LDB: TIME 71161 LOAD: AVG 0.300205 MAX 0.323357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71161 LOAD: AVG 0.300205 MAX 0.323357 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71161 LOAD: AVG 0.300205 MAX 0.317829 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71161 LDB: =============== DONE WITH MIGRATION ================ 71161 Info: useSync: 1 useProxySync: 0 PRESSURE: 49121000 -318.858 -181.856 -257.175 -181.856 -270.452 11.7679 -257.175 11.7679 -664.884 GPRESSURE: 49121000 -165.462 -12.5452 -120.963 -254.401 -419.17 -26.3279 -196.408 -2.93749 -594.493 PRESSAVG: 49121000 1.58561 34.3713 41.3 34.3713 -27.6022 44.8148 41.3 44.8148 8.35964 GPRESSAVG: 49121000 2.34958 34.1449 42.9049 32.7544 -26.3297 43.3979 40.6901 45.3464 6.34483 TIMING: 49121000 CPU: 71163.2, 0.00884728/step Wall: 71163.2, 0.00884728/step, 2.16021 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49121000 1912.1600 10289.6038 6896.0248 86.8990 -67929.6994 -523.0059 0.0000 0.0000 21806.3779 -27461.6397 308.1569 -49268.0176 -27285.2877 308.6485 -418.0646 -393.0417 311683.8490 -5.8856 -5.8784 PRESSURE: 49121500 202.974 -238.074 -99.082 -238.074 41.4901 225.8 -99.082 225.8 201.388 GPRESSURE: 49121500 280.887 -405.642 -185.375 -193.841 41.303 244.54 -75.4983 213.883 171.696 PRESSAVG: 49121500 -29.0371 -40.6559 8.90774 -40.6559 27.5148 -4.27304 8.90774 -4.27304 28.893 GPRESSAVG: 49121500 -30.6912 -40.9346 8.54413 -39.4803 28.1505 -3.93487 11.2321 -2.87529 28.1582 TIMING: 49121500 CPU: 71167.5, 0.00875851/step Wall: 71167.5, 0.00875851/step, 2.13732 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49121500 1852.3788 10243.9125 6899.4030 91.6841 -68014.6024 -462.4204 0.0000 0.0000 21967.5543 -27422.0902 310.4346 -49389.6445 -27241.1407 308.6710 148.6175 164.6285 311317.4807 9.1236 8.5392 PRESSURE: 49122000 -0.349141 -198.936 -406.585 -198.936 -699.19 -37.3216 -406.585 -37.3216 43.185 GPRESSURE: 49122000 56.6218 -264.982 -424.117 -40.2296 -777.306 -13.4187 -188.197 31.9158 189.478 PRESSAVG: 49122000 34.63 -23.3288 45.1253 -23.3288 -33.2468 40.7385 45.1253 40.7385 2.07813 GPRESSAVG: 49122000 34.8063 -24.7502 45.3189 -22.0909 -33.5178 38.972 46.1238 40.0379 2.77202 TIMING: 49122000 CPU: 71172, 0.00885798/step Wall: 71172, 0.00885798/step, 2.16036 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49122000 1865.8565 10149.4219 6892.8245 75.3503 -68006.5988 -322.1405 0.0000 0.0000 21942.1407 -27403.1454 310.0755 -49345.2861 -27220.0683 308.9085 -218.7846 -177.0687 311946.0940 1.1538 1.3535 LDB: ============= START OF LOAD BALANCING ============== 71174.8 LDB: ============== END OF LOAD BALANCING =============== 71174.8 LDB: =============== DONE WITH MIGRATION ================ 71174.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71175.2 LDB: Largest compute 280 load 0.040710 is 13.6% of average load 0.299695 LDB: Average compute 0.011305 is 3.8% of average load 0.299695 LDB: TIME 71175.2 LOAD: AVG 0.299695 MAX 0.320099 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71175.2 LOAD: AVG 0.299695 MAX 0.320099 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71175.2 LOAD: AVG 0.299695 MAX 0.317281 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71175.2 LDB: =============== DONE WITH MIGRATION ================ 71175.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49122500 57.2115 79.904 -5.67891 79.904 74.7641 31.0708 -5.67891 31.0708 295.101 GPRESSURE: 49122500 6.80658 170.123 149.524 182.707 -13.7655 11.3254 -83.349 -58.8297 429.153 PRESSAVG: 49122500 -2.20459 77.0135 7.27568 77.0135 -6.31358 -12.2882 7.27568 -12.2882 -4.90241 GPRESSAVG: 49122500 -3.89 79.8985 6.86238 75.7898 -5.25391 -11.9168 6.37641 -12.4325 -4.21728 TIMING: 49122500 CPU: 71176.4, 0.00887015/step Wall: 71176.4, 0.00887015/step, 2.1621 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49122500 1818.7957 10317.4107 6915.2868 81.5841 -67833.1941 -409.5392 0.0000 0.0000 21895.2664 -27214.3896 309.4131 -49109.6560 -27036.9676 309.0605 142.3589 140.7315 310646.9320 -4.4735 -4.4537 PRESSURE: 49123000 15.9267 121.365 -171.792 121.365 -83.1412 73.1427 -171.792 73.1427 163.407 GPRESSURE: 49123000 -80.2494 107.031 -243.249 -14.0896 24.396 15.2277 -97.6602 20.3094 116.11 PRESSAVG: 49123000 53.8007 -0.564979 26.2191 -0.564979 -60.3584 6.2819 26.2191 6.2819 11.9985 GPRESSAVG: 49123000 53.8542 -1.42604 24.2286 1.67297 -57.593 6.46009 26.1701 5.15328 11.2302 TIMING: 49123000 CPU: 71180.8, 0.00887582/step Wall: 71180.8, 0.00887583/step, 2.16225 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49123000 1861.4130 10227.2369 6874.9168 74.1538 -67713.5405 -619.2784 0.0000 0.0000 21969.4861 -27325.6123 310.4619 -49295.0984 -27152.7413 310.3495 32.0640 20.0856 312453.8047 1.8136 2.4971 PRESSURE: 49123500 220.097 377.79 -516.222 377.79 103.222 328.467 -516.222 328.467 684.451 GPRESSURE: 49123500 317.154 315.333 -521.749 261.679 164.639 246.723 -345.788 373.41 549.829 PRESSAVG: 49123500 53.8718 80.8764 -60.6776 80.8764 -61.9696 82.8728 -60.6776 82.8728 30.6903 GPRESSAVG: 49123500 55.8268 80.6908 -59.8838 82.426 -61.1192 82.1364 -59.8849 84.7697 29.8684 TIMING: 49123500 CPU: 71185.3, 0.00885839/step Wall: 71185.3, 0.00885839/step, 2.15677 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49123500 1846.6127 10387.0397 6909.8738 83.6042 -68154.6812 -314.1628 0.0000 0.0000 21832.8257 -27408.8879 308.5307 -49241.7136 -27239.7932 310.0921 335.9237 343.8742 312650.0075 7.5308 8.1920 LDB: ============= START OF LOAD BALANCING ============== 71189 LDB: ============== END OF LOAD BALANCING =============== 71189 LDB: =============== DONE WITH MIGRATION ================ 71189 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71189.3 LDB: Largest compute 108 load 0.038346 is 12.8% of average load 0.300588 LDB: Average compute 0.011350 is 3.8% of average load 0.300588 LDB: TIME 71189.3 LOAD: AVG 0.300588 MAX 0.319755 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71189.3 LOAD: AVG 0.300588 MAX 0.319755 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71189.3 LOAD: AVG 0.300588 MAX 0.318464 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71189.3 LDB: =============== DONE WITH MIGRATION ================ 71189.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49124000 85.1389 192.009 -69.265 192.009 93.5718 157.338 -69.265 157.338 173.933 GPRESSURE: 49124000 247.546 -50.1664 -102.106 135.321 -21.0224 214.286 159.084 155.635 150.148 PRESSAVG: 49124000 50.296 -2.08278 -59.0872 -2.08278 -10.0399 20.5337 -59.0872 20.5337 -61.3775 GPRESSAVG: 49124000 50.7156 -0.834716 -58.9938 -3.40013 -9.33919 19.5911 -59.1443 17.9169 -60.7082 TIMING: 49124000 CPU: 71189.7, 0.0088314/step Wall: 71189.7, 0.0088314/step, 2.14897 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49124000 1903.2677 10400.5208 6882.9581 86.8629 -67760.2783 -553.2384 0.0000 0.0000 21890.6077 -27149.2995 309.3472 -49039.9072 -26970.0656 309.8297 117.5481 125.5570 310959.1838 -7.0404 -6.4439 PRESSURE: 49124500 52.7899 298.697 87.687 298.697 184.326 262.348 87.687 262.348 -33.2767 GPRESSURE: 49124500 -16.4477 137.389 87.8899 49.0164 272.08 165.586 43.0324 166.368 24.4751 PRESSAVG: 49124500 -30.4076 -13.935 -36.6767 -13.935 -20.52 69.8455 -36.6767 69.8455 -10.1822 GPRESSAVG: 49124500 -29.3851 -15.5285 -36.0125 -13.3607 -19.5429 69.7338 -38.7325 72.6047 -10.402 TIMING: 49124500 CPU: 71194.1, 0.00885156/step Wall: 71194.1, 0.00885156/step, 2.15265 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49124500 1840.0008 10429.7490 6893.6088 90.3356 -67668.1366 -649.9485 0.0000 0.0000 21951.7489 -27112.6421 310.2112 -49064.3909 -26947.1116 309.7695 67.9462 93.3692 311802.4849 -20.3699 -19.7767 WRITING COORDINATES TO DCD FILE AT STEP 49125000 WRITING COORDINATES TO RESTART FILE AT STEP 49125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49125000 241.91 19.4631 176.005 19.4631 -274.703 -84.4256 176.005 -84.4256 175.489 GPRESSURE: 49125000 232.905 84.9759 219.228 8.29691 -164.381 -70.5322 44.4816 -257.954 184.757 PRESSAVG: 49125000 -3.66096 -31.8434 15.2386 -31.8434 -11.2065 -2.85229 15.2386 -2.85229 3.92496 GPRESSAVG: 49125000 -4.04622 -31.1596 14.3093 -31.3774 -8.6859 -4.36332 15.84 -3.14548 2.3858 TIMING: 49125000 CPU: 71198.6, 0.00892719/step Wall: 71198.6, 0.00892719/step, 2.1698 hours remaining, 3769.523438 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: 49125000 1831.9270 10218.4079 6848.3007 89.4623 -67700.7243 -538.0204 0.0000 0.0000 21890.2407 -27360.4060 309.3420 -49250.6468 -27182.6685 309.4854 47.5653 84.4269 312979.4205 -3.6475 -3.4488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49125000 LDB: ============= START OF LOAD BALANCING ============== 71203.2 LDB: ============== END OF LOAD BALANCING =============== 71203.2 LDB: =============== DONE WITH MIGRATION ================ 71203.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71203.5 LDB: Largest compute 2470 load 0.037456 is 12.5% of average load 0.299489 LDB: Average compute 0.011301 is 3.8% of average load 0.299489 LDB: TIME 71203.5 LOAD: AVG 0.299489 MAX 0.329063 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71203.5 LOAD: AVG 0.299489 MAX 0.329063 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71203.5 LOAD: AVG 0.299489 MAX 0.317018 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71203.5 LDB: =============== DONE WITH MIGRATION ================ 71203.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49125500 95.0021 230.967 338.804 230.967 -214.391 262.326 338.804 262.326 -299.692 GPRESSURE: 49125500 3.09592 276.896 331.803 299.878 -235.135 363.549 365.672 396.11 -186.756 PRESSAVG: 49125500 31.4477 19.7145 -152.203 19.7145 -63.6388 46.0284 -152.203 46.0284 26.219 GPRESSAVG: 49125500 32.7312 17.6367 -152.277 20.0596 -63.1207 46.0201 -152.624 47.3629 24.9967 TIMING: 49125500 CPU: 71203, 0.00890415/step Wall: 71203, 0.00890415/step, 2.16297 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49125500 1821.1933 10266.5956 6869.0693 91.6161 -67287.0014 -907.8382 0.0000 0.0000 21827.6962 -27318.6690 308.4582 -49146.3652 -27150.3778 308.8786 -139.6938 -139.5987 311511.4277 -1.9907 -1.7976 PRESSURE: 49126000 -48.5713 -21.9728 261.521 -21.9728 289.721 289.38 261.521 289.38 151.18 GPRESSURE: 49126000 41.5534 -63.1538 306.166 -4.128 269.067 287.755 100.478 179.609 83.4358 PRESSAVG: 49126000 32.4977 60.4392 -20.0547 60.4392 -78.1928 -19.4154 -20.0547 -19.4154 5.84871 GPRESSAVG: 49126000 32.6274 61.116 -19.0097 62.3773 -79.8765 -20.8467 -19.5801 -19.1628 7.13652 TIMING: 49126000 CPU: 71207.5, 0.00887248/step Wall: 71207.5, 0.00887248/step, 2.15404 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49126000 1862.9769 10273.7796 6883.1897 92.4535 -67762.1864 -630.3564 0.0000 0.0000 21966.4807 -27313.6624 310.4194 -49280.1431 -27147.5000 308.7570 130.7768 131.3521 311009.4463 -13.2821 -13.3709 PRESSURE: 49126500 422.613 58.7967 -419.555 58.7967 15.9724 108.184 -419.555 108.184 -385.308 GPRESSURE: 49126500 352.326 74.3299 -273.212 52.9283 192.65 -11.4886 -367.056 -38.9679 -398.995 PRESSAVG: 49126500 0.871089 47.4124 6.6304 47.4124 66.1615 -13.6394 6.6304 -13.6394 43.7269 GPRESSAVG: 49126500 1.52576 47.2657 7.34734 45.3487 67.246 -12.2366 5.44344 -13.0232 44.0063 TIMING: 49126500 CPU: 71211.9, 0.00892405/step Wall: 71211.9, 0.00892405/step, 2.16532 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49126500 1831.6033 10371.2411 6855.1063 75.0004 -67977.1659 -568.7868 0.0000 0.0000 21929.7831 -27483.2186 309.9008 -49413.0017 -27310.0316 308.6783 17.7593 48.6605 311253.8749 36.9198 37.5927 LDB: ============= START OF LOAD BALANCING ============== 71217.4 LDB: ============== END OF LOAD BALANCING =============== 71217.4 LDB: =============== DONE WITH MIGRATION ================ 71217.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71217.8 LDB: Largest compute 2450 load 0.038191 is 12.7% of average load 0.300323 LDB: Average compute 0.011365 is 3.8% of average load 0.300323 LDB: TIME 71217.8 LOAD: AVG 0.300323 MAX 0.322809 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71217.8 LOAD: AVG 0.300323 MAX 0.322809 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71217.8 LOAD: AVG 0.300323 MAX 0.317887 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71217.8 LDB: =============== DONE WITH MIGRATION ================ 71217.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49127000 46.2531 -35.7528 30.7713 -35.7528 -60.9431 534.537 30.7713 534.537 348.351 GPRESSURE: 49127000 130.374 8.91676 -29.8138 24.0764 -129.481 501.193 71.0174 273.759 409.024 PRESSAVG: 49127000 3.28224 -4.86598 32.9449 -4.86598 1.17146 2.44828 32.9449 2.44828 26.0856 GPRESSAVG: 49127000 0.788245 -1.7396 31.3692 -4.56562 1.91254 2.36669 33.4177 2.9062 25.69 TIMING: 49127000 CPU: 71216.4, 0.00893566/step Wall: 71216.4, 0.00893566/step, 2.1669 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49127000 1790.8867 10306.2505 6878.2819 81.2081 -67961.5868 -456.3149 0.0000 0.0000 22008.1214 -27353.1531 311.0079 -49361.2745 -27183.6545 309.6991 111.2204 136.6390 311066.6255 10.1797 9.4636 PRESSURE: 49127500 -263.411 183.942 256.405 183.942 -324.658 -260.687 256.405 -260.687 -401.332 GPRESSURE: 49127500 -434.21 -95.382 333.121 200.519 -159.528 -322.627 289.533 -257.161 -402.495 PRESSAVG: 49127500 -3.38429 -67.962 -37.3676 -67.962 -21.6921 48.6517 -37.3676 48.6517 15.816 GPRESSAVG: 49127500 -0.908791 -67.9618 -36.9102 -66.047 -22.5737 49.1975 -37.1206 51.5338 15.7467 TIMING: 49127500 CPU: 71220.8, 0.00886491/step Wall: 71220.8, 0.00886491/step, 2.14851 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49127500 1890.7162 10345.6886 6871.1671 77.0584 -67729.7662 -774.2517 0.0000 0.0000 21907.2592 -27412.1284 309.5825 -49319.3876 -27240.8071 309.7321 -329.8003 -332.0778 311666.4681 -3.0868 -2.5786 PRESSURE: 49128000 212.887 -308.985 339.586 -308.985 150.236 79.3386 339.586 79.3386 -201.594 GPRESSURE: 49128000 264.883 -308.738 194.261 -274.928 43.958 45.4569 229.341 58.43 -115.682 PRESSAVG: 49128000 9.95369 -20.9623 78.7726 -20.9623 7.22381 3.79859 78.7726 3.79859 -24.6922 GPRESSAVG: 49128000 10.0014 -19.1191 77.3421 -21.0006 5.84041 4.18424 77.9996 5.3078 -24.4175 TIMING: 49128000 CPU: 71225.3, 0.00887838/step Wall: 71225.3, 0.00887839/step, 2.15054 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49128000 1872.5542 10417.0760 6925.7757 96.5128 -67729.2030 -639.2521 0.0000 0.0000 21949.4666 -27107.0699 310.1790 -49056.5365 -26936.9282 310.2491 53.8432 64.3864 310912.3593 -2.5049 -2.8586 PRESSURE: 49128500 -138.84 -53.6378 -10.4123 -53.6378 -100.463 -124.53 -10.4123 -124.53 -181.484 GPRESSURE: 49128500 -148.475 -71.6921 111.396 -85.9763 -188.402 56.4169 129.35 -203.792 -5.14502 PRESSAVG: 49128500 -8.8368 -31.0378 19.5963 -31.0378 -2.04034 11.6001 19.5963 11.6001 12.5324 GPRESSAVG: 49128500 -9.32803 -29.762 20.8696 -32.9239 -1.08313 12.093 20.6532 8.00754 12.1166 TIMING: 49128500 CPU: 71229.7, 0.00884383/step Wall: 71229.7, 0.00884383/step, 2.14094 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49128500 1850.7371 10389.8888 6916.2092 71.6286 -67617.3027 -743.2921 0.0000 0.0000 21988.5413 -27143.5898 310.7312 -49132.1311 -26974.3080 310.5845 -140.2623 -114.0074 310844.4323 0.5518 0.5685 LDB: ============= START OF LOAD BALANCING ============== 71231.6 LDB: ============== END OF LOAD BALANCING =============== 71231.6 LDB: =============== DONE WITH MIGRATION ================ 71231.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71232 LDB: Largest compute 121 load 0.040729 is 13.6% of average load 0.299663 LDB: Average compute 0.011368 is 3.8% of average load 0.299663 LDB: TIME 71232 LOAD: AVG 0.299663 MAX 0.322237 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71232 LOAD: AVG 0.299663 MAX 0.322237 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71232 LOAD: AVG 0.299663 MAX 0.316993 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71232 LDB: =============== DONE WITH MIGRATION ================ 71232 Info: useSync: 1 useProxySync: 0 PRESSURE: 49129000 599.545 19.5316 -85.043 19.5316 -335.938 63.1292 -85.043 63.1292 506.633 GPRESSURE: 49129000 605.831 -50.7177 -127.14 -26.479 -208.4 93.4086 -76.1295 -76.7301 426.901 PRESSAVG: 49129000 -66.7022 3.79302 1.22357 3.79302 30.0717 -16.9608 1.22357 -16.9608 -1.05297 GPRESSAVG: 49129000 -64.7868 2.46623 0.165723 4.22366 32.0016 -16.3444 0.374406 -15.8272 -1.7495 TIMING: 49129000 CPU: 71234.1, 0.00882899/step Wall: 71234.1, 0.00882899/step, 2.13612 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49129000 1861.1064 10359.7463 6828.8785 75.7754 -67514.5936 -615.5659 0.0000 0.0000 22007.4140 -26997.2390 310.9979 -49004.6530 -26826.7146 312.0757 256.7467 274.7773 312554.5893 -12.5611 -11.5116 PRESSURE: 49129500 35.7838 202.855 226.6 202.855 510.252 -173.624 226.6 -173.624 -49.5673 GPRESSURE: 49129500 203.721 148.112 133.623 131.153 539.872 -143.64 398.313 -92.6327 -222.415 PRESSAVG: 49129500 12.0193 23.2204 16.333 23.2204 39.818 -14.6604 16.333 -14.6604 -3.27922 GPRESSAVG: 49129500 12.3308 26.5217 13.9571 25.5031 39.4558 -14.5429 17.6001 -14.5235 -4.19199 TIMING: 49129500 CPU: 71238.5, 0.00884151/step Wall: 71238.5, 0.00884151/step, 2.13793 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49129500 1875.1897 10347.1655 6778.6855 85.1248 -67597.3213 -622.0755 0.0000 0.0000 21945.5575 -27187.6738 310.1238 -49133.2313 -27021.5861 310.6301 165.4896 173.7260 311718.6038 16.1860 15.8649 WRITING COORDINATES TO DCD FILE AT STEP 49130000 WRITING COORDINATES TO RESTART FILE AT STEP 49130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49130000 198.103 90.1244 202.872 90.1244 -436.978 -70.3191 202.872 -70.3191 707.722 GPRESSURE: 49130000 247.603 183.399 420.752 26.9535 -241.138 -113.682 169.017 -31.5272 570.167 PRESSAVG: 49130000 -39.5887 36.2566 -0.608917 36.2566 28.0298 -37.7959 -0.608917 -37.7959 -7.91315 GPRESSAVG: 49130000 -38.1327 37.5346 -2.11607 36.2455 28.3505 -39.5778 -0.393603 -38.5784 -6.93187 TIMING: 49130000 CPU: 71242.9, 0.00884163/step Wall: 71242.9, 0.00884163/step, 2.13673 hours remaining, 3769.523438 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: 49130000 1868.7342 10385.1671 6810.7068 84.7595 -67874.0978 -451.4927 0.0000 0.0000 21998.9956 -27177.2274 310.8789 -49176.2229 -27014.6586 310.8562 156.2823 192.2106 311102.7537 -6.4907 -5.5714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49130000 LDB: ============= START OF LOAD BALANCING ============== 71245.8 LDB: ============== END OF LOAD BALANCING =============== 71245.8 LDB: =============== DONE WITH MIGRATION ================ 71245.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71246.1 LDB: Largest compute 2464 load 0.039232 is 13.1% of average load 0.300121 LDB: Average compute 0.011360 is 3.8% of average load 0.300121 LDB: TIME 71246.1 LOAD: AVG 0.300121 MAX 0.325422 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71246.1 LOAD: AVG 0.300121 MAX 0.325422 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71246.1 LOAD: AVG 0.300121 MAX 0.316533 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71246.1 LDB: =============== DONE WITH MIGRATION ================ 71246.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49130500 93.3646 -264.683 -133.089 -264.683 -81.4751 -123.289 -133.089 -123.289 -20.9809 GPRESSURE: 49130500 207.653 -112.791 -204.814 -207.535 -52.8257 -239.965 59.2099 -118.563 -62.1571 PRESSAVG: 49130500 -15.9314 37.8027 41.3822 37.8027 47.0089 45.0084 41.3822 45.0084 14.7953 GPRESSAVG: 49130500 -14.0538 39.6272 42.0368 37.0511 47.6957 44.9607 43.6263 44.7115 15.0268 TIMING: 49130500 CPU: 71247.4, 0.00883132/step Wall: 71247.4, 0.00883132/step, 2.13301 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49130500 1854.8327 10472.2661 6868.0941 83.4274 -68036.8212 -536.9724 0.0000 0.0000 22015.5302 -27279.6430 311.1126 -49295.1732 -27111.1731 310.1219 -3.0305 30.8902 311071.1762 15.2909 16.2229 PRESSURE: 49131000 -468.109 -135.944 -316.962 -135.944 -703.464 -362.771 -316.962 -362.771 226.89 GPRESSURE: 49131000 -411.331 -105.746 -134.708 -12.3835 -580.44 -467.854 -173.097 -236.225 132.954 PRESSAVG: 49131000 35.5541 -3.7073 -28.5796 -3.7073 19.9232 -69.6724 -28.5796 -69.6724 5.30181 GPRESSAVG: 49131000 36.8116 -2.47775 -30.4771 -4.25442 20.116 -70.7947 -28.9575 -69.8794 6.06785 TIMING: 49131000 CPU: 71251.8, 0.00880032/step Wall: 71251.8, 0.00880032/step, 2.1243 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49131000 1860.1282 10251.7155 6850.5397 82.4698 -67925.1041 -534.1862 0.0000 0.0000 22047.2985 -27367.1387 311.5615 -49414.4372 -27182.2226 310.2410 -314.8944 -286.2724 311881.6313 20.2597 20.9985 PRESSURE: 49131500 387.862 261.888 178.677 261.888 -144.886 -14.1506 178.677 -14.1506 230.831 GPRESSURE: 49131500 517.677 252.992 238.921 121.476 -174.78 -6.65285 221.571 -80.0082 198.022 PRESSAVG: 49131500 3.61441 -20.4012 -29.1807 -20.4012 -25.6486 7.33618 -29.1807 7.33618 -1.60513 GPRESSAVG: 49131500 5.4669 -20.0998 -31.0405 -22.0986 -24.6232 6.14482 -27.5468 7.04709 0.244239 TIMING: 49131500 CPU: 71256.1, 0.00879149/step Wall: 71256.1, 0.00879149/step, 2.12095 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49131500 1842.1054 10315.7278 6801.5693 84.7936 -68133.3774 -342.6291 0.0000 0.0000 22022.8009 -27409.0095 311.2153 -49431.8104 -27229.0530 309.7047 157.9357 180.3063 309540.5144 -7.8798 -6.3040 LDB: ============= START OF LOAD BALANCING ============== 71259.9 LDB: ============== END OF LOAD BALANCING =============== 71259.9 LDB: =============== DONE WITH MIGRATION ================ 71259.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71260.2 LDB: Largest compute 280 load 0.040039 is 13.3% of average load 0.300805 LDB: Average compute 0.011389 is 3.8% of average load 0.300805 LDB: TIME 71260.2 LOAD: AVG 0.300805 MAX 0.328416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71260.2 LOAD: AVG 0.300805 MAX 0.328416 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71260.2 LOAD: AVG 0.300805 MAX 0.316199 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71260.2 LDB: =============== DONE WITH MIGRATION ================ 71260.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49132000 -85.7867 -176.258 223.001 -176.258 -368.931 19.0774 223.001 19.0774 134.524 GPRESSURE: 49132000 -28.5053 -152.616 277.38 13.6673 -258.236 -40.023 176.879 -15.6174 56.4329 PRESSAVG: 49132000 16.6233 8.20821 46.9851 8.20821 -53.1243 15.7428 46.9851 15.7428 22.9478 GPRESSAVG: 49132000 16.8985 8.2096 46.9093 10.0177 -50.749 17.8268 47.6998 14.2576 21.596 TIMING: 49132000 CPU: 71260.6, 0.00885648/step Wall: 71260.6, 0.00885648/step, 2.13539 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49132000 1901.3615 10361.6346 6850.3867 92.3716 -67903.4744 -500.9911 0.0000 0.0000 21870.0890 -27328.6222 309.0573 -49198.7112 -27159.9439 310.4550 -106.7313 -76.7695 310881.8719 -4.5177 -4.0848 PRESSURE: 49132500 -47.2335 265.413 264.747 265.413 362.149 -420.03 264.747 -420.03 68.3734 GPRESSURE: 49132500 -35.3899 113.236 256.514 262.274 282.03 -348.272 284.925 -507.928 157.798 PRESSAVG: 49132500 24.78 68.4729 26.1353 68.4729 23.8574 -54.6542 26.1353 -54.6542 -5.41824 GPRESSAVG: 49132500 24.2558 68.8688 25.5417 68.3953 22.5427 -53.9496 28.0853 -58.094 -6.52877 TIMING: 49132500 CPU: 71265, 0.00889401/step Wall: 71265, 0.008894/step, 2.14321 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49132500 1893.8604 10230.0914 6872.2631 75.4847 -67736.5555 -714.5770 0.0000 0.0000 21885.0733 -27494.3596 309.2690 -49379.4330 -27326.3421 309.5275 127.7629 134.8128 309779.6669 14.4064 13.4232 PRESSURE: 49133000 -456.659 77.7258 -74.123 77.7258 243.146 -310.444 -74.123 -310.444 -115.265 GPRESSURE: 49133000 -474.383 242.305 -98.846 -16.4295 133.308 -338.883 141.067 -455.195 12.4016 PRESSAVG: 49133000 52.8944 -29.6714 8.12608 -29.6714 -38.1325 -66.5809 8.12608 -66.5809 -29.6183 GPRESSAVG: 49133000 52.9267 -30.849 6.92373 -30.2265 -38.0328 -67.5468 6.15009 -66.0427 -30.1579 TIMING: 49133000 CPU: 71269.4, 0.00882074/step Wall: 71269.4, 0.00882074/step, 2.12433 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49133000 1865.8120 10279.1318 6787.6921 93.0451 -67883.0930 -587.3423 0.0000 0.0000 21951.7150 -27493.0393 310.2108 -49444.7543 -27319.0812 309.9658 -109.5927 -109.5580 310170.1402 -4.9521 -5.0880 LDB: ============= START OF LOAD BALANCING ============== 71274 LDB: ============== END OF LOAD BALANCING =============== 71274 LDB: =============== DONE WITH MIGRATION ================ 71274 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71274.4 LDB: Largest compute 280 load 0.041149 is 13.7% of average load 0.301191 LDB: Average compute 0.011381 is 3.8% of average load 0.301191 LDB: TIME 71274.4 LOAD: AVG 0.301191 MAX 0.321553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71274.4 LOAD: AVG 0.301191 MAX 0.321553 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71274.4 LOAD: AVG 0.301191 MAX 0.317723 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71274.4 LDB: =============== DONE WITH MIGRATION ================ 71274.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49133500 -5.22715 306.322 289.842 306.322 268.59 169.645 289.842 169.645 -153.744 GPRESSURE: 49133500 126.912 321.144 332.428 373.697 71.0346 54.9895 366.244 333.049 -13.3766 PRESSAVG: 49133500 98.2947 -4.59658 13.9557 -4.59658 -33.5818 -90.6111 13.9557 -90.6111 -11.9564 GPRESSAVG: 49133500 99.9425 -3.05419 13.6921 -4.40724 -33.7354 -91.7238 13.0653 -91.4344 -11.1559 TIMING: 49133500 CPU: 71273.9, 0.00886816/step Wall: 71273.9, 0.00886816/step, 2.13452 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49133500 1823.6936 10364.9765 6836.9330 83.2355 -67914.6308 -772.4875 0.0000 0.0000 21960.6586 -27617.6210 310.3372 -49578.2797 -27439.9536 309.4665 36.5398 61.5234 309969.6515 17.5855 18.3504 PRESSURE: 49134000 -514.475 42.2666 -243.401 42.2666 -115.198 178.459 -243.401 178.459 -378.059 GPRESSURE: 49134000 -453.157 -51.5112 -249.555 -97.3064 -188.087 299.849 -281.903 120.845 -348.452 PRESSAVG: 49134000 15.3779 45.6001 -8.78255 45.6001 -4.22698 2.85236 -8.78255 2.85236 -0.336013 GPRESSAVG: 49134000 16.9803 44.6771 -8.33796 47.1636 -4.15075 1.503 -7.21376 3.22629 -2.41254 TIMING: 49134000 CPU: 71278.3, 0.0088117/step Wall: 71278.3, 0.0088117/step, 2.1197 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49134000 1851.5621 10301.2766 6865.3395 85.9541 -67650.4702 -678.3384 0.0000 0.0000 21832.8936 -27391.7826 308.5316 -49224.6763 -27214.5448 309.2744 -335.9106 -329.8987 310048.5979 3.6050 3.4723 PRESSURE: 49134500 -34.5088 13.0204 -287.608 13.0204 264.933 239.915 -287.608 239.915 -4.61583 GPRESSURE: 49134500 29.3759 -12.1324 -240.763 108.796 212.558 260.205 -443.55 242.805 4.13478 PRESSAVG: 49134500 5.99638 3.10729 -25.4375 3.10729 -41.3545 -8.65324 -25.4375 -8.65324 -12.4545 GPRESSAVG: 49134500 5.6686 4.17955 -22.8353 2.77879 -43.0402 -6.44282 -25.0648 -11.2131 -10.909 TIMING: 49134500 CPU: 71282.7, 0.00879123/step Wall: 71282.7, 0.00879123/step, 2.11356 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49134500 1845.7051 10327.8531 6883.5447 74.7243 -67848.3183 -503.1827 0.0000 0.0000 21690.3653 -27529.3084 306.5175 -49219.6737 -27354.5050 308.8930 75.2695 82.0229 310764.4274 -15.9375 -16.0935 LDB: ============= START OF LOAD BALANCING ============== 71288.1 LDB: ============== END OF LOAD BALANCING =============== 71288.1 LDB: =============== DONE WITH MIGRATION ================ 71288.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71288.5 LDB: Largest compute 123 load 0.041432 is 13.8% of average load 0.300113 LDB: Average compute 0.011374 is 3.8% of average load 0.300113 LDB: TIME 71288.5 LOAD: AVG 0.300113 MAX 0.322133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71288.5 LOAD: AVG 0.300113 MAX 0.322133 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71288.5 LOAD: AVG 0.300113 MAX 0.317877 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71288.5 LDB: =============== DONE WITH MIGRATION ================ 71288.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49135000 WRITING COORDINATES TO RESTART FILE AT STEP 49135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49135000 80.4873 -1.73696 62.4546 -1.73696 78.5596 -30.1435 62.4546 -30.1435 188.631 GPRESSURE: 49135000 49.4762 -104.748 64.8148 169.995 92.6597 168.512 -347.074 -170.562 266.775 PRESSAVG: 49135000 73.5659 18.4281 -41.2417 18.4281 -99.6076 -56.1767 -41.2417 -56.1767 18.3897 GPRESSAVG: 49135000 72.1987 19.258 -42.8553 17.4103 -99.7124 -57.1593 -42.1627 -56.2589 17.276 TIMING: 49135000 CPU: 71287.1, 0.00887033/step Wall: 71287.1, 0.00887033/step, 2.13134 hours remaining, 3769.523438 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: 49135000 1830.1136 10158.5475 6824.0396 75.6864 -67842.8732 -523.5720 0.0000 0.0000 21830.3648 -27647.6934 308.4959 -49478.0581 -27473.7879 309.2428 115.8925 136.3037 309940.3749 -2.5507 -3.4126 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49135000 PRESSURE: 49135500 254.076 -421.009 -214.311 -421.009 703.633 -403.012 -214.311 -403.012 182.512 GPRESSURE: 49135500 101.182 -111.16 -217.749 -145.286 715.626 -219.577 -87.2356 -553.26 316.69 PRESSAVG: 49135500 101.345 9.65112 5.43709 9.65112 -53.0831 2.11307 5.43709 2.11307 13.3147 GPRESSAVG: 49135500 101.028 10.0619 5.12242 7.91364 -53.5271 2.25237 3.54833 0.141136 14.5632 TIMING: 49135500 CPU: 71291.5, 0.00884157/step Wall: 71291.5, 0.00884157/step, 2.1232 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49135500 1776.9343 10280.1234 6837.2560 74.7666 -67843.0193 -587.4824 0.0000 0.0000 21848.9702 -27612.4512 308.7588 -49461.4214 -27435.6764 309.3780 380.0736 377.8327 309941.4886 20.5256 20.6881 PRESSURE: 49136000 -549.252 234.311 -49.1998 234.311 -948.298 -307.72 -49.1998 -307.72 -560.764 GPRESSURE: 49136000 -544.56 38.0486 -181.052 74.7006 -838.949 -328.725 -138.388 -106.01 -573.392 PRESSAVG: 49136000 39.7918 -20.7509 9.3314 -20.7509 40.8271 -59.7015 9.3314 -59.7015 -5.3607 GPRESSAVG: 49136000 39.2965 -20.5912 9.00592 -22.6924 40.378 -59.9505 8.14427 -58.9324 -5.42552 TIMING: 49136000 CPU: 71295.9, 0.00883167/step Wall: 71295.9, 0.00883167/step, 2.1196 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49136000 1859.7430 10402.0018 6872.3907 86.0525 -67419.4226 -973.4593 0.0000 0.0000 21923.8226 -27248.8713 309.8166 -49172.6940 -27079.1265 309.0200 -686.1047 -652.3003 310853.5175 25.0860 24.7496 PRESSURE: 49136500 -421.16 74.0204 -142.059 74.0204 -387.024 260.438 -142.059 260.438 -439.892 GPRESSURE: 49136500 -418.719 52.0059 -7.5177 72.4769 -414.279 178.242 -199.415 -12.3716 -348.588 PRESSAVG: 49136500 2.02964 -47.2011 -60.5766 -47.2011 21.2146 -69.3398 -60.5766 -69.3398 6.47462 GPRESSAVG: 49136500 2.13573 -47.4543 -61.3878 -45.6671 20.0497 -70.7797 -61.0113 -70.3809 5.11796 TIMING: 49136500 CPU: 71300.3, 0.00878949/step Wall: 71300.3, 0.00878949/step, 2.10826 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49136500 1905.6205 10342.2214 6828.4167 82.0021 -67774.1208 -602.9768 0.0000 0.0000 21847.7226 -27371.1141 308.7412 -49218.8367 -27207.4382 310.2533 -416.0252 -393.8618 311001.0315 9.9063 9.1011 LDB: ============= START OF LOAD BALANCING ============== 71302.3 LDB: ============== END OF LOAD BALANCING =============== 71302.3 LDB: =============== DONE WITH MIGRATION ================ 71302.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71302.6 LDB: Largest compute 280 load 0.039761 is 13.2% of average load 0.300204 LDB: Average compute 0.011363 is 3.8% of average load 0.300204 LDB: TIME 71302.6 LOAD: AVG 0.300204 MAX 0.323652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71302.6 LOAD: AVG 0.300204 MAX 0.323652 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71302.6 LOAD: AVG 0.300204 MAX 0.317486 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71302.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71302.6 PRESSURE: 49137000 34.191 -9.02254 227.683 -9.02254 274.503 -279.517 227.683 -279.517 -253.076 GPRESSURE: 49137000 28.2823 -193.872 412.253 105.152 365.258 -322.958 -140.636 -139.138 -265.797 PRESSAVG: 49137000 -16.7647 8.53482 59.2789 8.53482 -9.12205 44.5496 59.2789 44.5496 4.92155 GPRESSAVG: 49137000 -18.7635 5.05119 59.3764 8.14662 -9.55811 44.2698 57.6741 42.7242 4.85379 TIMING: 49137000 CPU: 71304.8, 0.00888833/step Wall: 71304.8, 0.00888833/step, 2.13073 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49137000 1905.7947 10455.6523 6855.0163 81.3255 -67988.1711 -699.5785 0.0000 0.0000 22037.4145 -27352.5464 311.4218 -49389.9608 -27171.4240 310.4886 18.5393 42.5811 310335.7726 -6.9884 -7.8226 PRESSURE: 49137500 -77.1308 190.32 -164.111 190.32 -243.398 180.69 -164.111 180.69 290.25 GPRESSURE: 49137500 33.1452 87.455 5.59774 241.922 -252.837 115.085 -33.8148 183.769 279.95 PRESSAVG: 49137500 27.931 50.2534 -24.4849 50.2534 -6.62641 -32.7675 -24.4849 -32.7675 -15.9825 GPRESSAVG: 49137500 28.5544 51.5769 -22.3763 49.2748 -6.39792 -32.4175 -23.5188 -33.0781 -16.0563 TIMING: 49137500 CPU: 71309.2, 0.00887597/step Wall: 71309.2, 0.00887597/step, 2.12654 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49137500 1877.8023 10347.4716 6879.8033 82.4267 -68092.8315 -477.6829 0.0000 0.0000 21823.1964 -27559.8141 308.3946 -49383.0105 -27394.9722 310.6161 -10.0928 20.0862 310519.5600 1.7740 2.0334 PRESSURE: 49138000 -93.3351 15.7636 144.878 15.7636 -199.627 288.851 144.878 288.851 -318.913 GPRESSURE: 49138000 -115.445 -43.7522 403.847 186.377 -161.362 287.396 133.392 412.409 -263.454 PRESSAVG: 49138000 39.3747 57.9507 12.9606 57.9507 -46.2992 3.03615 12.9606 3.03615 -7.78322 GPRESSAVG: 49138000 40.5292 57.103 14.1181 58.6013 -44.2246 2.77167 12.5193 3.29422 -7.48749 TIMING: 49138000 CPU: 71313.6, 0.00884615/step Wall: 71313.6, 0.00884615/step, 2.11816 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49138000 1839.0577 10356.8618 6848.6650 74.8870 -67620.9958 -777.9914 0.0000 0.0000 21992.6495 -27286.8662 310.7892 -49279.5157 -27109.8264 309.9208 -203.9581 -180.0873 311361.1100 -4.9026 -3.7276 LDB: ============= START OF LOAD BALANCING ============== 71316.5 LDB: ============== END OF LOAD BALANCING =============== 71316.5 LDB: =============== DONE WITH MIGRATION ================ 71316.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71316.8 LDB: Largest compute 280 load 0.039140 is 13.0% of average load 0.300189 LDB: Average compute 0.011333 is 3.8% of average load 0.300189 LDB: TIME 71316.8 LOAD: AVG 0.300189 MAX 0.317632 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71316.8 LOAD: AVG 0.300189 MAX 0.317632 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71316.8 LOAD: AVG 0.300189 MAX 0.317632 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71316.8 LDB: =============== DONE WITH MIGRATION ================ 71316.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49138500 -117.675 -84.6756 114.217 -84.6756 367.714 31.475 114.217 31.475 114.752 GPRESSURE: 49138500 -81.0571 -147.983 193.96 -46.4056 347.513 73.492 260.99 -0.432466 88.4686 PRESSAVG: 49138500 -18.8408 66.8064 40.1924 66.8064 5.06507 31.6249 40.1924 31.6249 -20.4196 GPRESSAVG: 49138500 -17.8938 66.8919 40.1196 68.2623 4.49096 29.9657 40.3479 32.5322 -20.1504 TIMING: 49138500 CPU: 71318.1, 0.00883267/step Wall: 71318.1, 0.00883267/step, 2.11371 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49138500 1859.0448 10305.1643 6886.4652 88.9723 -67803.8236 -694.0835 0.0000 0.0000 22028.9875 -27329.2732 311.3027 -49358.2607 -27167.3188 310.0235 121.5968 118.3081 309117.9589 -11.3984 -11.1844 PRESSURE: 49139000 -174.935 -124.164 231.044 -124.164 480.608 67.9924 231.044 67.9924 723.322 GPRESSURE: 49139000 17.6723 -58.9045 166.918 -157.525 428.419 -77.3456 161.577 401.124 564.264 PRESSAVG: 49139000 -55.5017 -22.4537 -8.27897 -22.4537 57.8497 -14.2985 -8.27897 -14.2985 36.697 GPRESSAVG: 49139000 -55.1634 -22.3083 -7.22747 -22.808 58.5333 -15.4609 -8.48206 -14.7947 36.3573 TIMING: 49139000 CPU: 71322.5, 0.00887547/step Wall: 71322.5, 0.00887547/step, 2.12272 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49139000 1854.3166 10304.4419 6845.1430 86.9075 -67855.3748 -630.8213 0.0000 0.0000 22057.4996 -27337.8875 311.7057 -49395.3872 -27154.2712 310.0693 342.9980 336.7854 309054.8473 13.0150 13.2424 PRESSURE: 49139500 -191.22 -205.599 95.51 -205.599 -242.294 -261.589 95.51 -261.589 -165.108 GPRESSURE: 49139500 -100.087 -167.909 176.872 -164.692 -363.725 -356.453 163.199 -226.29 -168.987 PRESSAVG: 49139500 -30.873 58.9859 26.5635 58.9859 53.687 -29.2406 26.5635 -29.2406 15.8486 GPRESSAVG: 49139500 -30.1225 57.8412 26.2666 57.9942 52.4536 -27.2825 28.4124 -30.4615 16.2057 TIMING: 49139500 CPU: 71326.9, 0.00884104/step Wall: 71326.9, 0.00884104/step, 2.11325 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49139500 1936.9434 10347.6271 6845.3160 79.6431 -67371.1428 -978.3816 0.0000 0.0000 21756.0716 -27383.9233 307.4460 -49139.9948 -27215.0780 309.5717 -199.5407 -210.9332 310408.0815 12.8876 12.8456 LDB: ============= START OF LOAD BALANCING ============== 71330.6 LDB: ============== END OF LOAD BALANCING =============== 71330.6 LDB: =============== DONE WITH MIGRATION ================ 71330.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71331 LDB: Largest compute 123 load 0.038983 is 13.0% of average load 0.300101 LDB: Average compute 0.011416 is 3.8% of average load 0.300101 LDB: TIME 71331 LOAD: AVG 0.300101 MAX 0.332356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71331 LOAD: AVG 0.300101 MAX 0.332356 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71331 LOAD: AVG 0.300101 MAX 0.317791 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71331 LDB: =============== DONE WITH MIGRATION ================ 71331 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49140000 WRITING COORDINATES TO RESTART FILE AT STEP 49140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49140000 -99.9157 -49.9669 -292.174 -49.9669 -622.876 -1.99649 -292.174 -1.99648 840.547 GPRESSURE: 49140000 -112.291 249.018 -261.368 91.4071 -572.103 1.31251 -146.98 153.654 931.649 PRESSAVG: 49140000 6.99729 3.37776 44.75 3.37776 4.57817 -38.9299 44.75 -38.9299 6.31756 GPRESSAVG: 49140000 9.57885 3.44853 45.7095 5.72076 3.61083 -37.8031 43.8211 -39.2352 6.83534 TIMING: 49140000 CPU: 71331.4, 0.00890134/step Wall: 71331.4, 0.00890134/step, 2.12643 hours remaining, 3769.523438 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: 49140000 1919.7792 10438.5100 6880.1115 84.9123 -67878.7760 -654.6623 0.0000 0.0000 21783.9391 -27426.1862 307.8398 -49210.1253 -27255.7450 308.9831 39.2518 82.4185 310308.5267 5.9643 6.6750 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49140000 PRESSURE: 49140500 -42.4505 -48.5923 74.2039 -48.5923 -179.771 -429.035 74.2039 -429.035 10.1004 GPRESSURE: 49140500 -67.0231 -153.689 65.2096 136.882 -18.3225 -280.132 181.492 -397.459 -28.0462 PRESSAVG: 49140500 -28.6622 45.7434 58.2665 45.7434 52.5145 -31.6349 58.2665 -31.6349 -20.1324 GPRESSAVG: 49140500 -29.6268 45.5363 57.072 47.4759 54.9581 -31.6969 59.0495 -32.094 -20.3083 TIMING: 49140500 CPU: 71335.8, 0.00879145/step Wall: 71335.8, 0.00879145/step, 2.09896 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49140500 1789.8649 10458.0882 6830.7399 90.9724 -67540.7126 -717.0959 0.0000 0.0000 21862.5554 -27225.5877 308.9508 -49088.1431 -27051.6512 310.2874 -70.7070 -37.7973 311863.8448 1.2400 1.6743 PRESSURE: 49141000 -92.0617 -107.683 219.887 -107.683 502.971 99.0621 219.887 99.0621 -116.396 GPRESSURE: 49141000 31.8763 -33.9429 259.953 -116.683 435.537 -33.4491 147.037 65.5062 -87.5641 PRESSAVG: 49141000 16.0803 8.84212 70.9522 8.84212 -2.38363 12.5502 70.9522 12.5502 4.87729 GPRESSAVG: 49141000 16.5881 9.00016 72.2903 6.34229 -3.46642 13.5182 70.7046 14.077 5.52938 TIMING: 49141000 CPU: 71340.2, 0.00879418/step Wall: 71340.2, 0.00879418/step, 2.09839 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49141000 1861.8738 10432.5251 6892.7538 88.9030 -67891.2622 -495.8806 0.0000 0.0000 22012.7420 -27098.3450 311.0732 -49111.0871 -26935.8888 310.9074 98.1709 126.6165 310754.7689 6.1913 6.2170 LDB: ============= START OF LOAD BALANCING ============== 71344.7 LDB: ============== END OF LOAD BALANCING =============== 71344.7 LDB: =============== DONE WITH MIGRATION ================ 71344.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71345.1 LDB: Largest compute 280 load 0.040483 is 13.5% of average load 0.300368 LDB: Average compute 0.011361 is 3.8% of average load 0.300368 LDB: TIME 71345.1 LOAD: AVG 0.300368 MAX 0.322313 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71345.1 LOAD: AVG 0.300368 MAX 0.322313 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71345.1 LOAD: AVG 0.300368 MAX 0.318013 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71345.1 LDB: =============== DONE WITH MIGRATION ================ 71345.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49141500 -348.832 235.503 81.7868 235.503 24.6486 -456.338 81.7868 -456.338 342.584 GPRESSURE: 49141500 -149.604 295.085 0.321523 128.855 -77.3602 -518.172 1.53255 -355.621 367.648 PRESSAVG: 49141500 29.0853 -1.90995 58.1524 -1.90995 3.37167 10.3673 58.1524 10.3673 35.1491 GPRESSAVG: 49141500 27.4676 -1.93865 59.063 0.0892302 4.39001 10.7629 59.6731 11.5071 35.6397 TIMING: 49141500 CPU: 71344.6, 0.00878918/step Wall: 71344.6, 0.00878918/step, 2.09597 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49141500 1858.1065 10401.3715 6873.2878 99.6588 -67679.5544 -656.2083 0.0000 0.0000 21880.7713 -27222.5668 309.2082 -49103.3381 -27053.5064 312.0140 6.1336 46.8944 311123.9648 22.5354 22.4991 PRESSURE: 49142000 388.131 -174.826 89.818 -174.826 -130.927 -211.655 89.818 -211.655 -322.32 GPRESSURE: 49142000 462.155 -281.659 34.23 -27.6554 -150.116 -110.856 174.27 -292.288 -275.375 PRESSAVG: 49142000 -3.98083 -41.876 39.1774 -41.876 9.30667 55.016 39.1774 55.016 38.1911 GPRESSAVG: 49142000 -4.14332 -42.8825 40.3467 -41.1948 8.35265 54.6976 39.028 53.6079 39.2028 TIMING: 49142000 CPU: 71349, 0.00879661/step Wall: 71349, 0.00879661/step, 2.09653 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49142000 1882.5526 10329.5964 6861.1126 93.8644 -67770.2395 -609.9645 0.0000 0.0000 22070.9270 -27142.1510 311.8954 -49213.0780 -26960.7164 310.4448 -21.7053 12.2215 310729.1644 14.5056 14.4707 PRESSURE: 49142500 381.069 -165.415 418.278 -165.415 268.437 -123.529 418.278 -123.529 392.445 GPRESSURE: 49142500 367.453 -237.155 412.86 -251.814 276.215 -101.887 169.895 -231.323 482.833 PRESSAVG: 49142500 -33.3173 42.662 60.6816 42.662 0.135841 7.46037 60.6816 7.46037 -17.6795 GPRESSAVG: 49142500 -33.4484 40.1689 58.6369 42.351 0.953211 7.33376 59.3581 8.18261 -15.1231 TIMING: 49142500 CPU: 71353.4, 0.00880676/step Wall: 71353.4, 0.00880676/step, 2.09772 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49142500 1854.6441 10125.6274 6882.8225 71.5274 -67621.4410 -593.8185 0.0000 0.0000 21703.5755 -27577.0626 306.7042 -49280.6381 -27408.7199 309.6161 347.3170 375.5006 309550.8965 -16.9537 -15.8728 LDB: ============= START OF LOAD BALANCING ============== 71358.8 LDB: ============== END OF LOAD BALANCING =============== 71358.8 LDB: =============== DONE WITH MIGRATION ================ 71358.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71359.2 LDB: Largest compute 2564 load 0.037550 is 12.5% of average load 0.300150 LDB: Average compute 0.011372 is 3.8% of average load 0.300150 LDB: TIME 71359.2 LOAD: AVG 0.30015 MAX 0.322625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71359.2 LOAD: AVG 0.30015 MAX 0.322625 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71359.2 LOAD: AVG 0.30015 MAX 0.317559 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71359.2 LDB: =============== DONE WITH MIGRATION ================ 71359.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49143000 61.6511 19.2257 -138.449 19.2257 186.706 270.035 -138.449 270.035 727.423 GPRESSURE: 49143000 172.333 295.983 -134.071 -135.381 305.262 463.237 -21.4151 230.08 532.49 PRESSAVG: 49143000 15.9735 77.5988 7.93129 77.5988 -30.7654 32.3739 7.93129 32.3739 31.9326 GPRESSAVG: 49143000 16.0062 79.1457 7.59044 76.5832 -29.6692 32.213 10.0833 30.9494 32.0432 TIMING: 49143000 CPU: 71357.8, 0.00880774/step Wall: 71357.8, 0.00880774/step, 2.09673 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49143000 1828.4837 10323.6282 6860.0413 75.3164 -68059.2595 -476.5234 0.0000 0.0000 22138.4844 -27309.8290 312.8501 -49448.3134 -27136.0690 308.5823 325.2599 336.6948 310931.9407 5.7136 6.1267 PRESSURE: 49143500 246.484 310.123 369.574 310.123 301.512 310.99 369.574 310.99 -143.749 GPRESSURE: 49143500 111.414 234.329 257.808 314.174 336.874 419.054 402.012 1.40273 -34.5028 PRESSAVG: 49143500 59.0784 31.1387 12.3063 31.1387 22.8655 11.4538 12.3063 11.4538 14.7716 GPRESSAVG: 49143500 56.0123 32.404 11.98 33.5529 23.1375 12.9938 11.1835 13.0171 11.9071 TIMING: 49143500 CPU: 71362.1, 0.00876663/step Wall: 71362.1, 0.00876663/step, 2.08573 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49143500 1864.5620 10406.1709 6876.9663 88.8530 -67559.9993 -823.5631 0.0000 0.0000 21908.2717 -27238.7384 309.5968 -49147.0101 -27072.3622 309.9847 134.7487 137.9284 309985.5712 32.2385 30.3523 PRESSURE: 49144000 -427.571 57.7502 172.589 57.7502 -182.202 -169.741 172.589 -169.741 -128.941 GPRESSURE: 49144000 -321.937 17.3584 200.303 33.4456 -261.53 -8.23656 -95.5098 -203.434 -113.195 PRESSAVG: 49144000 11.3937 49.7961 53.2103 49.7961 -3.3301 -19.709 53.2103 -19.709 10.8535 GPRESSAVG: 49144000 11.2373 48.5293 53.5291 48.5865 -3.38632 -19.4842 54.9249 -21.3924 10.1339 TIMING: 49144000 CPU: 71366.5, 0.0087746/step Wall: 71366.5, 0.00877459/step, 2.0864 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49144000 1840.8235 10271.6035 6965.4371 79.2472 -67740.7636 -826.5811 0.0000 0.0000 21911.2499 -27498.9835 309.6389 -49410.2334 -27329.1533 309.5305 -246.2382 -232.2207 310137.8956 6.3057 5.9950 PRESSURE: 49144500 129.943 250.933 220.718 250.933 390.51 -254.246 220.718 -254.246 236.573 GPRESSURE: 49144500 150.158 162.808 471.464 219.88 431.175 -196.852 267.665 -381.08 245.28 PRESSAVG: 49144500 -25.8271 28.775 -7.74454 28.775 5.20363 7.10903 -7.74454 7.10903 25.9304 GPRESSAVG: 49144500 -26.6536 28.4507 -5.413 28.8659 4.75841 4.82029 -7.5352 6.05654 24.8113 TIMING: 49144500 CPU: 71370.9, 0.00881976/step Wall: 71370.9, 0.00881976/step, 2.09592 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49144500 1809.8465 10321.0735 6868.7101 69.4249 -67928.1921 -473.3267 0.0000 0.0000 21845.6153 -27486.8484 308.7114 -49332.4637 -27317.2535 308.5346 252.3418 275.5377 309500.3490 1.7690 0.9720 LDB: ============= START OF LOAD BALANCING ============== 71372.9 LDB: ============== END OF LOAD BALANCING =============== 71372.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71372.9 LDB: ============= START OF LOAD BALANCING ============== 71373.2 LDB: Largest compute 2536 load 0.039245 is 13.1% of average load 0.299486 LDB: Average compute 0.011400 is 3.8% of average load 0.299486 LDB: TIME 71373.2 LOAD: AVG 0.299486 MAX 0.324238 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71373.2 LOAD: AVG 0.299486 MAX 0.324238 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71373.2 LOAD: AVG 0.299486 MAX 0.316384 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71373.2 LDB: =============== DONE WITH MIGRATION ================ 71373.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49145000 WRITING COORDINATES TO RESTART FILE AT STEP 49145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49145000 -865.703 231.44 238.731 231.44 -381.381 60.266 238.731 60.266 -68.6482 GPRESSURE: 49145000 -787.944 144.205 173.608 140.713 -341.964 179.289 -156.466 -18.6284 -173.857 PRESSAVG: 49145000 -4.75606 4.39671 32.0058 4.39671 64.88 -10.973 32.0058 -10.973 16.4415 GPRESSAVG: 49145000 -7.03734 5.52879 30.9954 5.15302 65.4209 -9.21209 29.5348 -8.78467 17.1974 TIMING: 49145000 CPU: 71375.4, 0.00883117/step Wall: 71375.4, 0.00883117/step, 2.0974 hours remaining, 3769.523438 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: 49145000 1857.6051 10352.0590 6849.5751 85.9376 -67604.6270 -752.3300 0.0000 0.0000 21726.4353 -27485.3448 307.0272 -49211.7802 -27313.0411 308.3046 -438.5774 -434.5886 311096.8327 25.5218 25.1937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49145000 PRESSURE: 49145500 -162.722 236.942 -107.19 236.942 302.026 -288.174 -107.19 -288.174 109.841 GPRESSURE: 49145500 -40.3092 214.288 -34.7102 173.081 265.126 -272.773 -165.514 -173.11 113.212 PRESSAVG: 49145500 56.8759 -0.55671 41.7557 -0.55671 -78.548 -46.5378 41.7557 -46.5378 -19.4749 GPRESSAVG: 49145500 57.6069 0.515545 40.7161 -0.12701 -78.5929 -46.2159 42.2067 -46.4831 -19.4628 TIMING: 49145500 CPU: 71379.8, 0.00882554/step Wall: 71379.8, 0.00882554/step, 2.09484 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49145500 1904.2941 10317.8194 6904.4047 91.4447 -67781.4401 -576.7313 0.0000 0.0000 21878.6967 -27261.5117 309.1789 -49140.2085 -27093.8328 308.9053 83.0484 112.6763 311102.1187 -13.7156 -13.4829 PRESSURE: 49146000 322.803 -75.878 -143.187 -75.878 67.9315 -97.0711 -143.187 -97.0711 -26.5108 GPRESSURE: 49146000 92.4101 110.008 -240.527 53.3254 233.618 -59.6853 74.7061 -193.655 43.529 PRESSAVG: 49146000 67.4907 12.3284 -56.6977 12.3284 -5.61599 7.95045 -56.6977 7.95045 14.2348 GPRESSAVG: 49146000 67.8107 9.86346 -55.8734 14.1713 -4.21438 9.41381 -55.7134 8.45755 14.1283 TIMING: 49146000 CPU: 71384.2, 0.00882847/step Wall: 71384.2, 0.00882847/step, 2.09431 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49146000 1888.3278 10334.0353 6873.3038 83.0391 -68032.0682 -477.8865 0.0000 0.0000 22056.2992 -27274.9494 311.6887 -49331.2486 -27105.2143 310.4021 121.4080 123.1858 310477.2959 25.3698 25.9082 LDB: ============= START OF LOAD BALANCING ============== 71387 LDB: ============== END OF LOAD BALANCING =============== 71387 LDB: =============== DONE WITH MIGRATION ================ 71387 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71387.4 LDB: Largest compute 280 load 0.040603 is 13.5% of average load 0.299713 LDB: Average compute 0.011375 is 3.8% of average load 0.299713 LDB: TIME 71387.4 LOAD: AVG 0.299713 MAX 0.319658 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71387.4 LOAD: AVG 0.299713 MAX 0.319658 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71387.4 LOAD: AVG 0.299713 MAX 0.317074 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71387.4 LDB: =============== DONE WITH MIGRATION ================ 71387.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49146500 -154.963 111.406 -63.1802 111.406 342.053 -13.6405 -63.1802 -13.6405 -9.75603 GPRESSURE: 49146500 45.0997 255.084 6.47389 144.747 270.394 -35.7796 -41.2515 -404.536 -64.3824 PRESSAVG: 49146500 73.2544 -34.3662 26.6347 -34.3662 -9.19273 -12.5927 26.6347 -12.5927 -2.96855 GPRESSAVG: 49146500 74.0943 -34.3875 26.5021 -34.5891 -9.33891 -12.3458 27.5718 -15.5202 -2.24204 TIMING: 49146500 CPU: 71388.6, 0.00885532/step Wall: 71388.6, 0.00885532/step, 2.09945 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49146500 1856.3846 10216.6059 6899.1842 76.7557 -67671.3377 -599.0886 0.0000 0.0000 22125.5259 -27095.9699 312.6670 -49221.4957 -26918.4372 310.6766 59.1114 83.7037 311345.9240 20.3644 20.8378 PRESSURE: 49147000 -391.426 56.0278 137.598 56.0278 383.221 369.353 137.598 369.353 -44.6707 GPRESSURE: 49147000 -306.299 19.9221 144.844 161.056 410.87 245.329 -105.001 486.995 -127.552 PRESSAVG: 49147000 1.94362 50.0688 -1.17868 50.0688 -15.719 -9.55132 -1.17868 -9.55132 0.66997 GPRESSAVG: 49147000 1.04266 51.6775 -0.578583 49.3324 -15.2365 -11.1635 -0.416028 -6.4361 2.58272 TIMING: 49147000 CPU: 71393, 0.00883921/step Wall: 71393, 0.00883921/step, 2.0944 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49147000 1853.9845 10421.2292 6887.6185 86.4092 -67584.0429 -694.6283 0.0000 0.0000 21878.6160 -27150.8137 309.1778 -49029.4297 -26990.6759 309.7914 -17.6252 -7.6603 311646.9731 -4.3685 -3.8704 PRESSURE: 49147500 -334.105 -8.29822 19.6781 -8.29822 56.0825 -80.2034 19.6781 -80.2034 -115.907 GPRESSURE: 49147500 -356.602 65.8772 -95.4532 102.035 72.1573 -62.1365 127.822 -82.935 -79.6779 PRESSAVG: 49147500 48.1643 114.728 4.03001 114.728 -11.9888 -3.32709 4.03001 -3.32709 2.29246 GPRESSAVG: 49147500 46.1792 112.993 4.57569 114.843 -10.8762 -0.924983 4.08263 -3.84919 2.10669 TIMING: 49147500 CPU: 71397.4, 0.00881595/step Wall: 71397.4, 0.00881595/step, 2.08767 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49147500 1932.4120 10352.6121 6897.2083 82.6236 -67571.1887 -593.3868 0.0000 0.0000 21880.6215 -27019.0978 309.2061 -48899.7193 -26851.4820 310.4717 -131.3096 -121.3742 312201.6686 12.8227 12.4699 LDB: ============= START OF LOAD BALANCING ============== 71401.1 LDB: ============== END OF LOAD BALANCING =============== 71401.1 LDB: =============== DONE WITH MIGRATION ================ 71401.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71401.5 LDB: Largest compute 2450 load 0.039577 is 13.2% of average load 0.299491 LDB: Average compute 0.011377 is 3.8% of average load 0.299491 LDB: TIME 71401.5 LOAD: AVG 0.299491 MAX 0.321195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71401.5 LOAD: AVG 0.299491 MAX 0.321195 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71401.5 LOAD: AVG 0.299491 MAX 0.316888 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71401.5 LDB: =============== DONE WITH MIGRATION ================ 71401.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49148000 -70.7068 -54.8885 19.2215 -54.8885 581.448 -219.721 19.2215 -219.721 15.0676 GPRESSURE: 49148000 -47.6408 99.7096 -19.7235 42.9784 465.277 -161.485 129.671 -347.392 178.504 PRESSAVG: 49148000 17.7844 83.4991 10.3732 83.4991 -4.65605 29.4677 10.3732 29.4677 12.1948 GPRESSAVG: 49148000 16.3119 84.0373 11.6268 83.8008 -5.34007 28.9224 9.99928 32.1257 14.3721 TIMING: 49148000 CPU: 71401.9, 0.00884611/step Wall: 71401.9, 0.00884611/step, 2.09358 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49148000 1914.9041 10289.3899 6858.5626 76.5482 -67714.8812 -591.4642 0.0000 0.0000 21974.9469 -27191.9936 310.5391 -49166.9405 -27017.3575 310.3567 175.2697 198.7134 310304.2409 8.4410 8.4480 PRESSURE: 49148500 145.306 0.58726 47.5816 0.58726 305.825 -377.829 47.5816 -377.829 -2.90355 GPRESSURE: 49148500 238.47 -186.785 129.317 95.8895 371.692 -335.781 264.222 -254.293 -69.1374 PRESSAVG: 49148500 40.3342 77.533 -37.2649 77.533 -4.95398 -17.5066 -37.2649 -17.5066 7.48155 GPRESSAVG: 49148500 41.7459 76.2539 -36.5649 79.017 -7.39519 -16.3133 -36.8736 -17.3932 6.76354 TIMING: 49148500 CPU: 71406.3, 0.00883392/step Wall: 71406.3, 0.00883392/step, 2.08947 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49148500 1925.5054 10480.6626 6838.6706 92.9768 -67768.6920 -649.6295 0.0000 0.0000 22053.3661 -27027.1400 311.6473 -49080.5061 -26855.5376 310.4141 149.4091 180.3413 309264.0062 14.2872 13.7048 PRESSURE: 49149000 682.31 153.549 244.482 153.549 537.239 208.97 244.482 208.97 -30.4538 GPRESSURE: 49149000 625.761 77.2671 252.281 249.684 534.573 160.121 271.087 185.28 48.0188 PRESSAVG: 49149000 33.1288 79.7532 -67.6238 79.7532 32.7971 1.6904 -67.6238 1.6904 1.03892 GPRESSAVG: 49149000 32.5527 78.4923 -67.3613 78.0369 33.7095 1.4119 -65.6955 -0.0387414 1.07693 TIMING: 49149000 CPU: 71410.7, 0.00884103/step Wall: 71410.7, 0.00884103/step, 2.08992 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49149000 1868.1708 10242.5175 6859.5839 82.7478 -67630.7672 -621.6101 0.0000 0.0000 21961.6004 -27237.7569 310.3505 -49199.3573 -27069.5860 311.2224 396.3650 402.7841 311135.1082 22.3216 22.4464 LDB: ============= START OF LOAD BALANCING ============== 71415.3 LDB: ============== END OF LOAD BALANCING =============== 71415.3 LDB: =============== DONE WITH MIGRATION ================ 71415.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71415.6 LDB: Largest compute 280 load 0.038447 is 12.8% of average load 0.300205 LDB: Average compute 0.011359 is 3.8% of average load 0.300205 LDB: TIME 71415.6 LOAD: AVG 0.300205 MAX 0.321555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71415.7 LOAD: AVG 0.300205 MAX 0.321555 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71415.7 LOAD: AVG 0.300205 MAX 0.318204 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71415.7 LDB: =============== DONE WITH MIGRATION ================ 71415.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49149500 537.83 365.085 -418.68 365.085 -564.712 62.8388 -418.68 62.8388 -860.115 GPRESSURE: 49149500 468.398 296.871 -459.623 407.45 -605.246 67.3673 -278.315 138.372 -695.208 PRESSAVG: 49149500 29.6885 80.5014 8.00197 80.5014 -19.4021 -92.9044 8.00197 -92.9044 6.77952 GPRESSAVG: 49149500 29.7221 80.7525 7.32506 81.6005 -18.7629 -93.2851 6.33394 -92.2025 7.69156 TIMING: 49149500 CPU: 71415.1, 0.00886812/step Wall: 71415.1, 0.00886812/step, 2.09509 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49149500 1829.8367 10343.4470 6876.6637 90.2241 -67796.6614 -526.9489 0.0000 0.0000 21914.8301 -27268.6088 309.6895 -49183.4389 -27095.5616 309.8050 -295.6658 -277.3522 310798.2627 5.6886 6.2169 WRITING COORDINATES TO DCD FILE AT STEP 49150000 WRITING COORDINATES TO RESTART FILE AT STEP 49150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49150000 617.132 -44.0933 28.5594 -44.0933 -215.274 -12.821 28.5594 -12.821 214.514 GPRESSURE: 49150000 623.137 -79.0081 -37.7922 -0.648249 -209.782 -85.3034 -127.021 -73.7878 270.129 PRESSAVG: 49150000 12.5609 88.393 -14.4473 88.393 -35.3311 51.5002 -14.4473 51.5002 -11.6509 GPRESSAVG: 49150000 12.9802 87.5996 -15.5382 88.827 -35.8214 51.0816 -13.6884 51.7932 -14.0212 TIMING: 49150000 CPU: 71419.6, 0.00884088/step Wall: 71419.6, 0.00884088/step, 2.08743 hours remaining, 3769.523438 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: 49150000 1860.2685 10465.8080 6855.7018 83.2824 -67604.0392 -669.0825 0.0000 0.0000 21804.3048 -27203.7562 308.1276 -49008.0610 -27040.3442 308.6398 205.4573 227.8284 310300.3818 -11.4737 -12.2875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49150000 PRESSURE: 49150500 -480.589 221.118 55.3309 221.118 -494.413 -118.597 55.3309 -118.597 -53.7955 GPRESSURE: 49150500 -294.467 95.2182 1.51389 307.119 -519.235 -76.1331 118.67 32.4651 -149.216 PRESSAVG: 49150500 -16.948 36.1367 -46.0372 36.1367 33.7642 -50.727 -46.0372 -50.727 11.8468 GPRESSAVG: 49150500 -17.0821 35.0918 -44.9893 36.6463 35.6008 -50.0512 -48.6171 -49.8497 10.626 TIMING: 49150500 CPU: 71424, 0.00888707/step Wall: 71424, 0.00888707/step, 2.0971 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49150500 1879.7292 10383.8635 6882.4529 90.6115 -67518.6855 -856.2677 0.0000 0.0000 22047.4657 -27090.8304 311.5639 -49138.2961 -26916.8350 310.6794 -342.9324 -320.9727 311008.0951 9.5543 9.7149 LDB: ============= START OF LOAD BALANCING ============== 71429.4 LDB: ============== END OF LOAD BALANCING =============== 71429.4 LDB: =============== DONE WITH MIGRATION ================ 71429.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71429.8 LDB: Largest compute 2467 load 0.038764 is 12.9% of average load 0.300133 LDB: Average compute 0.011375 is 3.8% of average load 0.300133 LDB: TIME 71429.8 LOAD: AVG 0.300133 MAX 0.323221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71429.8 LOAD: AVG 0.300133 MAX 0.323221 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71429.8 LOAD: AVG 0.300133 MAX 0.317268 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71429.8 LDB: =============== DONE WITH MIGRATION ================ 71429.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49151000 -689.422 -256.302 114.258 -256.302 -240.235 -333.148 114.258 -333.148 201.029 GPRESSURE: 49151000 -525.845 -271.886 113.175 -236.415 -373.184 -322.281 -5.97092 -222.178 243.157 PRESSAVG: 49151000 2.04412 54.0387 56.6702 54.0387 -6.18737 -2.82575 56.6702 -2.82575 14.7019 GPRESSAVG: 49151000 3.56158 54.7012 56.192 55.8441 -9.0329 -0.665215 57.2949 -1.77538 15.175 TIMING: 49151000 CPU: 71428.4, 0.00879438/step Wall: 71428.4, 0.00879438/step, 2.07401 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49151000 1804.5953 10534.0893 6912.5981 92.4045 -67722.2497 -815.1981 0.0000 0.0000 22085.2678 -27108.4928 312.0981 -49193.7605 -26939.8570 310.2718 -242.8763 -218.6241 310728.9307 3.5195 3.2345 PRESSURE: 49151500 -525.2 12.902 54.3283 12.902 328.457 -298.504 54.3283 -298.504 -1045.24 GPRESSURE: 49151500 -312.577 -38.32 -53.503 -45.772 218.581 -228.972 -112.239 -330.356 -1069.89 PRESSAVG: 49151500 -18.1849 26.2012 32.8435 26.2012 16.5296 -24.1239 32.8435 -24.1239 -30.5693 GPRESSAVG: 49151500 -17.5344 25.422 31.4214 24.4122 14.0116 -25.2687 29.6229 -22.794 -30.7235 TIMING: 49151500 CPU: 71432.8, 0.00877749/step Wall: 71432.8, 0.00877749/step, 2.06881 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49151500 1861.8084 10355.4411 6891.0879 76.8480 -67718.5536 -650.3819 0.0000 0.0000 21964.1997 -27219.5505 310.3872 -49183.7502 -27049.2520 310.8738 -413.9935 -387.9619 311081.2275 -10.7415 -11.4154 PRESSURE: 49152000 -733.405 151.746 63.6917 151.746 -472.97 -486.831 63.6917 -486.831 -562.881 GPRESSURE: 49152000 -793.145 19.8432 -11.9299 97.1736 -606.188 -411.085 -59.0307 -334.855 -342.031 PRESSAVG: 49152000 58.3762 15.3212 14.845 15.3212 -110.895 -44.7994 14.845 -44.7994 1.76163 GPRESSAVG: 49152000 56.4147 16.2959 15.0621 15.8345 -111.174 -42.7887 17.6266 -46.3664 1.91289 TIMING: 49152000 CPU: 71437.2, 0.00876135/step Wall: 71437.2, 0.00876135/step, 2.06378 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49152000 1913.8858 10476.2951 6899.2831 82.8138 -67573.8147 -753.2007 0.0000 0.0000 21800.9707 -27153.7669 308.0805 -48954.7376 -26989.7514 310.3848 -589.7517 -580.4549 311759.1538 -16.9190 -17.6154 PRESSURE: 49152500 -364.682 -32.5292 21.3201 -32.5292 -487.607 340.881 21.3201 340.881 619.16 GPRESSURE: 49152500 1.5441 9.3673 66.7564 -141.924 -537.171 381.441 -116.425 204.867 400.056 PRESSAVG: 49152500 31.0945 57.3723 -36.2962 57.3723 -58.0033 -48.4888 -36.2962 -48.4888 -11.2267 GPRESSAVG: 49152500 33.0719 58.5984 -34.1062 55.3795 -58.9231 -51.9741 -38.9249 -48.4249 -11.7179 TIMING: 49152500 CPU: 71441.6, 0.00880055/step Wall: 71441.6, 0.00880055/step, 2.0718 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49152500 1878.9857 10398.3860 6904.5597 88.9878 -67527.2299 -704.3698 0.0000 0.0000 21950.4096 -27010.2709 310.1923 -48960.6805 -26834.1083 310.9340 -77.7099 -45.1905 311222.8925 -12.7118 -12.5231 LDB: ============= START OF LOAD BALANCING ============== 71443.5 LDB: ============== END OF LOAD BALANCING =============== 71443.5 LDB: =============== DONE WITH MIGRATION ================ 71443.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71443.9 LDB: Largest compute 2547 load 0.038805 is 12.9% of average load 0.299815 LDB: Average compute 0.011400 is 3.8% of average load 0.299815 LDB: TIME 71443.9 LOAD: AVG 0.299815 MAX 0.317661 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71443.9 LOAD: AVG 0.299815 MAX 0.317661 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71443.9 LOAD: AVG 0.299815 MAX 0.317661 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71443.9 LDB: =============== DONE WITH MIGRATION ================ 71443.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49153000 246.986 -39.4098 -425.433 -39.4098 499.387 347.368 -425.433 347.368 323.507 GPRESSURE: 49153000 509.691 82.3631 -266.216 -33.1794 393.723 355.541 -263.496 360.66 186.127 PRESSAVG: 49153000 65.4925 23.0391 7.77117 23.0391 -40.0675 -47.5079 7.77117 -47.5079 9.83766 GPRESSAVG: 49153000 64.3979 21.6724 9.90769 26.0167 -38.5512 -48.4346 8.69298 -47.1845 9.26839 TIMING: 49153000 CPU: 71446, 0.0087869/step Wall: 71446, 0.00878691/step, 2.06736 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49153000 1897.0532 10290.9084 6868.3325 82.8074 -67586.4875 -597.9223 0.0000 0.0000 22215.7843 -26829.5239 313.9425 -49045.3082 -26654.4572 312.1626 356.6269 363.1806 311363.9323 11.7542 11.7050 PRESSURE: 49153500 -316.278 319.037 235.369 319.037 313.589 -66.6054 235.369 -66.6054 189.723 GPRESSURE: 49153500 -277.508 468.403 373.115 335.061 230.021 -144.789 197.772 -150.317 268.095 PRESSAVG: 49153500 76.439 73.6915 74.0632 73.6915 -10.0502 -45.4148 74.0632 -45.4148 -20.3823 GPRESSAVG: 49153500 77.904 73.5386 74.4945 72.0317 -11.298 -44.7919 74.3637 -46.5893 -21.1523 TIMING: 49153500 CPU: 71450.3, 0.00876306/step Wall: 71450.3, 0.00876306/step, 2.06054 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49153500 1864.6400 10321.5822 6868.1736 79.5308 -67483.5517 -831.6152 0.0000 0.0000 22107.6695 -27073.5709 312.4146 -49181.2403 -26898.6309 311.4379 62.3448 73.5362 311772.2735 15.3355 15.1513 PRESSURE: 49154000 190.321 -209.026 12.9097 -209.026 -211.104 -506.11 12.9097 -506.11 253.521 GPRESSURE: 49154000 338.963 -287.985 -198.168 -365.1 -196.303 -513.26 133.331 -676.533 238.436 PRESSAVG: 49154000 57.831 55.6947 30.7989 55.6947 -3.72074 -52.8851 30.7989 -52.8851 5.25866 GPRESSAVG: 49154000 57.3201 55.2019 29.9746 55.832 -2.20103 -53.462 30.5037 -50.9473 5.94076 TIMING: 49154000 CPU: 71454.7, 0.00878126/step Wall: 71454.7, 0.00878127/step, 2.0636 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49154000 1883.2237 10423.8730 6856.8506 83.2092 -67487.8506 -611.1708 0.0000 0.0000 21875.3613 -26976.5036 309.1318 -48851.8649 -26814.2942 311.2706 77.5791 127.0321 311138.6989 19.7896 20.3533 LDB: ============= START OF LOAD BALANCING ============== 71457.6 LDB: ============== END OF LOAD BALANCING =============== 71457.6 LDB: =============== DONE WITH MIGRATION ================ 71457.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71457.9 LDB: Largest compute 120 load 0.038709 is 12.9% of average load 0.300685 LDB: Average compute 0.011362 is 3.8% of average load 0.300685 LDB: TIME 71457.9 LOAD: AVG 0.300685 MAX 0.323884 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71457.9 LOAD: AVG 0.300685 MAX 0.323884 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71457.9 LOAD: AVG 0.300685 MAX 0.317082 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71457.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71457.9 PRESSURE: 49154500 -72.4851 -208.456 208.32 -208.456 150.73 103.583 208.32 103.583 226.77 GPRESSURE: 49154500 46.7189 -240.458 181.887 -189.152 148.47 154.988 162.525 -62.7855 200.251 PRESSAVG: 49154500 -15.7742 21.8934 11.4106 21.8934 -16.7383 -25.8501 11.4106 -25.8501 -8.6586 GPRESSAVG: 49154500 -16.5975 20.0445 11.4026 21.0796 -17.5721 -25.5289 11.7285 -29.094 -6.67099 TIMING: 49154500 CPU: 71459.1, 0.00883317/step Wall: 71459.1, 0.00883317/step, 2.07457 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49154500 1841.8559 10387.9501 6794.6752 89.2836 -67636.8985 -578.3214 0.0000 0.0000 22041.9918 -27059.4634 311.4865 -49101.4552 -26884.6478 310.7431 101.6719 131.8132 310814.7572 -13.7237 -13.6135 WRITING COORDINATES TO DCD FILE AT STEP 49155000 WRITING COORDINATES TO RESTART FILE AT STEP 49155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49155000 -599.276 19.9193 9.26722 19.9193 -490.319 55.7944 9.26722 55.7944 -341.181 GPRESSURE: 49155000 -491.736 65.0701 -21.7871 -84.6767 -446.243 -12.4582 -149.666 -47.0053 -362.895 PRESSAVG: 49155000 -38.2517 43.2874 9.22058 43.2874 20.4381 -52.7282 9.22058 -52.7282 16.94 GPRESSAVG: 49155000 -39.6873 45.573 9.63813 42.6217 18.8219 -52.0175 10.9323 -52.5394 17.6992 TIMING: 49155000 CPU: 71463.6, 0.00885487/step Wall: 71463.6, 0.00885487/step, 2.07844 hours remaining, 3769.523438 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: 49155000 1880.2479 10324.8974 6884.9693 88.3600 -67455.5394 -780.1105 0.0000 0.0000 21967.0289 -27090.1464 310.4272 -49057.1754 -26920.5759 311.3373 -476.9252 -433.6249 310459.4033 -0.2912 -1.0554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49155000 PRESSURE: 49155500 -549.453 139.379 -46.6296 139.379 -824.935 -179.261 -46.6296 -179.261 -609.65 GPRESSURE: 49155500 -593.899 110.469 153.837 210.929 -789.655 -125.236 56.5714 -187.885 -533.223 PRESSAVG: 49155500 2.43499 41.5782 43.7907 41.5782 15.161 -44.3474 43.7907 -44.3474 8.66198 GPRESSAVG: 49155500 2.26979 41.0895 42.9774 39.5124 15.7839 -43.0441 42.375 -45.7546 10.0812 TIMING: 49155500 CPU: 71468, 0.008846/step Wall: 71468, 0.008846/step, 2.07512 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49155500 1854.2022 10465.5663 6874.0882 86.2411 -67615.0021 -1014.3738 0.0000 0.0000 21882.4746 -27466.8033 309.2323 -49349.2779 -27292.2489 310.5642 -661.3459 -638.9255 310314.4815 8.7526 9.3783 LDB: ============= START OF LOAD BALANCING ============== 71471.7 LDB: ============== END OF LOAD BALANCING =============== 71471.7 LDB: =============== DONE WITH MIGRATION ================ 71471.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71472.1 LDB: Largest compute 280 load 0.044054 is 14.6% of average load 0.300917 LDB: Average compute 0.011417 is 3.8% of average load 0.300917 LDB: TIME 71472.1 LOAD: AVG 0.300917 MAX 0.32279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71472.1 LOAD: AVG 0.300917 MAX 0.32279 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71472.1 LOAD: AVG 0.300917 MAX 0.318961 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71472.1 LDB: =============== DONE WITH MIGRATION ================ 71472.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49156000 233.092 -23.6284 47.2499 -23.6284 196.094 -125.425 47.2499 -125.425 -202.987 GPRESSURE: 49156000 101.914 -38.2944 -37.7366 -16.2675 310.486 -261.267 158.468 4.80927 -104.722 PRESSAVG: 49156000 -5.97297 32.0198 22.8939 32.0198 -5.2978 -25.7419 22.8939 -25.7419 -6.24901 GPRESSAVG: 49156000 -5.52569 32.0239 22.2776 30.3817 -5.2786 -27.6215 22.6853 -24.2021 -5.65406 TIMING: 49156000 CPU: 71472.4, 0.00879885/step Wall: 71472.4, 0.00879885/step, 2.06284 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49156000 1847.5576 10469.0330 6881.1387 76.4319 -67518.5275 -816.9200 0.0000 0.0000 22008.2418 -27053.0446 311.0096 -49061.2864 -26887.4219 310.8167 75.4000 102.5592 312827.0216 -5.8399 -5.4861 PRESSURE: 49156500 191.499 70.5282 6.50967 70.5282 297.552 -469.953 6.50967 -469.953 624.87 GPRESSURE: 49156500 191.823 37.2025 48.24 -9.55098 324.645 -447.4 185.617 -563.564 704.944 PRESSAVG: 49156500 -5.40195 45.8183 29.8184 45.8183 -12.0246 13.5106 29.8184 13.5106 -29.0928 GPRESSAVG: 49156500 -3.97639 45.8984 29.0968 45.381 -12.4388 13.2614 27.8463 12.0403 -27.097 TIMING: 49156500 CPU: 71476.8, 0.00876697/step Wall: 71476.8, 0.00876697/step, 2.05415 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49156500 1876.1981 10392.7334 6865.2314 85.7824 -67686.9327 -577.0360 0.0000 0.0000 21856.1149 -27187.9086 308.8598 -49044.0235 -27016.9105 310.2100 371.3068 407.1372 311287.8154 -15.5065 -14.5041 PRESSURE: 49157000 250.897 455.249 -177.07 455.249 -108.173 -368.971 -177.07 -368.971 79.392 GPRESSURE: 49157000 73.5345 300.372 -126.296 283.693 107.257 -313.508 -70.5199 -385.253 147.308 PRESSAVG: 49157000 -70.1923 41.5075 -7.06117 41.5075 54.9731 -62.0564 -7.06117 -62.0564 8.99566 GPRESSAVG: 49157000 -70.6819 41.2691 -7.16088 41.2719 54.706 -61.5607 -7.82575 -62.9074 8.05848 TIMING: 49157000 CPU: 71481.2, 0.00880447/step Wall: 71481.2, 0.00880447/step, 2.06171 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49157000 1908.1881 10366.4753 6862.6091 84.2643 -67677.7101 -675.6931 0.0000 0.0000 21872.5008 -27259.3656 309.0914 -49131.8664 -27094.4712 309.5278 74.0387 109.3665 310924.0757 -2.0745 -2.6392 LDB: ============= START OF LOAD BALANCING ============== 71485.8 LDB: ============== END OF LOAD BALANCING =============== 71485.8 LDB: =============== DONE WITH MIGRATION ================ 71485.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71486.1 LDB: Largest compute 280 load 0.040920 is 13.7% of average load 0.299246 LDB: Average compute 0.011349 is 3.8% of average load 0.299246 LDB: TIME 71486.1 LOAD: AVG 0.299246 MAX 0.316264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71486.1 LOAD: AVG 0.299246 MAX 0.316264 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71486.1 LOAD: AVG 0.299246 MAX 0.316264 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71486.1 LDB: =============== DONE WITH MIGRATION ================ 71486.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49157500 75.8333 332.475 234.829 332.475 263.493 299.444 234.829 299.444 65.7694 GPRESSURE: 49157500 176.999 352.606 93.6991 110.55 229.964 308.293 53.6139 336.476 127.308 PRESSAVG: 49157500 -18.0382 79.7299 22.637 79.7299 77.8891 21.4086 22.637 21.4086 -5.31405 GPRESSAVG: 49157500 -16.1148 79.8567 22.6598 79.8345 78.0539 22.0816 26.6937 22.4471 -6.99983 TIMING: 49157500 CPU: 71485.6, 0.00886804/step Wall: 71485.6, 0.00886804/step, 2.07537 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49157500 1843.9830 10215.7774 6880.7918 92.9353 -67917.4639 -646.7622 0.0000 0.0000 22035.7033 -27495.0353 311.3976 -49530.7386 -27327.0735 309.5774 135.0320 178.0901 309859.4594 18.1790 18.3131 PRESSURE: 49158000 20.3185 -129.1 118.12 -129.1 478.705 -66.2392 118.12 -66.2392 -717.91 GPRESSURE: 49158000 18.6312 -113.14 70.124 -277.443 561.601 -108.72 109.344 -107.737 -696.759 PRESSAVG: 49158000 -54.5646 27.6531 76.7431 27.6531 11.5542 -18.5606 76.7431 -18.5606 -8.79899 GPRESSAVG: 49158000 -55.1608 28.4694 77.383 26.6581 12.6314 -20.1014 77.2182 -17.7366 -6.50511 TIMING: 49158000 CPU: 71490, 0.00884373/step Wall: 71490, 0.00884373/step, 2.06845 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49158000 1848.4200 10373.2671 6875.7878 86.7527 -67781.0132 -591.2591 0.0000 0.0000 22070.7978 -27117.2470 311.8936 -49188.0448 -26940.6755 309.9902 -72.9623 -38.8423 311106.4378 -17.2698 -16.3448 PRESSURE: 49158500 11.2432 -137.799 -44.9453 -137.799 458.435 -189.198 -44.9453 -189.198 369.332 GPRESSURE: 49158500 287.779 -233.145 23.1244 -150.476 274.692 -257.29 -170.184 -192.695 286.417 PRESSAVG: 49158500 -12.112 29.2599 74.4002 29.2599 -12.7892 -9.8545 74.4002 -9.8545 -17.6575 GPRESSAVG: 49158500 -9.29731 29.6985 74.3876 31.3759 -12.6534 -9.42798 74.3315 -11.0749 -18.0117 TIMING: 49158500 CPU: 71494.5, 0.00889733/step Wall: 71494.5, 0.00889733/step, 2.07975 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49158500 1886.9515 10387.2359 6853.4323 86.3677 -67844.0906 -575.3838 0.0000 0.0000 21996.0644 -27209.4226 310.8375 -49205.4870 -27030.9645 310.8860 279.6699 282.9626 309802.9237 -14.1862 -13.3208 LDB: ============= START OF LOAD BALANCING ============== 71500 LDB: ============== END OF LOAD BALANCING =============== 71500 LDB: =============== DONE WITH MIGRATION ================ 71500 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71500.3 LDB: Largest compute 2559 load 0.039692 is 13.2% of average load 0.300398 LDB: Average compute 0.011360 is 3.8% of average load 0.300398 LDB: TIME 71500.3 LOAD: AVG 0.300398 MAX 0.329128 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71500.3 LOAD: AVG 0.300398 MAX 0.329128 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71500.3 LOAD: AVG 0.300398 MAX 0.317658 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71500.3 LDB: =============== DONE WITH MIGRATION ================ 71500.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49159000 -383.319 191.439 -200.643 191.439 -837.983 -7.47936 -200.643 -7.47936 -254.41 GPRESSURE: 49159000 -303.594 226.273 -177.669 288.069 -930.862 -5.98863 -179.989 -148.292 -153.031 PRESSAVG: 49159000 31.4099 74.8932 30.7375 74.8932 -24.6862 -20.719 30.7375 -20.719 -17.4969 GPRESSAVG: 49159000 29.4484 71.2216 31.0831 75.2301 -23.9121 -22.4274 33.6324 -21.7533 -14.5423 TIMING: 49159000 CPU: 71498.9, 0.00888782/step Wall: 71498.9, 0.00888782/step, 2.07629 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49159000 1880.4047 10231.3681 6917.2235 87.5694 -67764.0030 -642.5034 0.0000 0.0000 21844.0161 -27445.9246 308.6888 -49289.9406 -27276.5521 309.4908 -491.9038 -462.4956 311506.6174 -3.5911 -3.0020 PRESSURE: 49159500 413.242 34.4785 229.613 34.4785 -216.679 -77.5716 229.613 -77.5716 -588.459 GPRESSURE: 49159500 338.873 -125.353 218.905 68.168 -120.31 -165.258 297.844 -165.4 -578.497 PRESSAVG: 49159500 17.7188 -17.15 27.7961 -17.15 -18.1087 -38.7463 27.7961 -38.7463 -2.44486 GPRESSAVG: 49159500 16.0588 -18.1659 27.3827 -13.6934 -18.1685 -37.999 28.4887 -40.4546 -1.44591 TIMING: 49159500 CPU: 71503.3, 0.00882889/step Wall: 71503.3, 0.00882889/step, 2.0613 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49159500 1853.8064 10235.2959 6877.0254 78.8399 -68145.7779 -468.7198 0.0000 0.0000 21986.3290 -27583.2010 310.6999 -49569.5300 -27406.2631 309.0833 -130.6321 -119.9779 310053.1813 -0.9449 -1.1852 WRITING COORDINATES TO DCD FILE AT STEP 49160000 WRITING COORDINATES TO RESTART FILE AT STEP 49160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49160000 193.26 240.207 -620.313 240.207 -486.49 173.931 -620.313 173.931 230.677 GPRESSURE: 49160000 323.759 132.202 -501.702 154.729 -526.355 378.268 -573.071 77.3432 111.197 PRESSAVG: 49160000 -73.7815 75.8924 -11.5536 75.8924 69.2951 -12.168 -11.5536 -12.168 28.1424 GPRESSAVG: 49160000 -74.2693 76.0465 -8.61887 73.7178 68.5403 -11.2563 -13.2818 -9.86108 28.4407 TIMING: 49160000 CPU: 71507.8, 0.00893541/step Wall: 71507.8, 0.00893541/step, 2.08493 hours remaining, 3769.523438 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: 49160000 1824.8346 10278.2701 6879.9277 86.9008 -67740.8506 -757.2098 0.0000 0.0000 21884.7204 -27543.4069 309.2640 -49428.1273 -27368.6125 309.7313 -20.8510 -30.4661 310972.6422 7.8853 7.5706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49160000 PRESSURE: 49160500 -55.546 574.684 -322.325 574.684 -384.029 -83.0859 -322.325 -83.0859 414.596 GPRESSURE: 49160500 -123.688 565.659 -255.263 536.06 -183.38 38.3227 -416.093 8.30328 329.693 PRESSAVG: 49160500 0.233871 21.5829 44.1261 21.5829 43.0063 -21.0462 44.1261 -21.0462 -12.483 GPRESSAVG: 49160500 -0.698218 22.5291 42.4612 20.1895 42.9249 -20.8302 47.011 -22.7309 -11.1664 TIMING: 49160500 CPU: 71512.3, 0.00890461/step Wall: 71512.3, 0.00890461/step, 2.0765 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49160500 1930.2949 10461.4049 6821.9738 95.8436 -68025.8128 -553.6056 0.0000 0.0000 21913.3277 -27356.5735 309.6683 -49269.9012 -27193.2607 309.4988 -8.3263 7.5418 309986.9942 10.2524 10.3534 LDB: ============= START OF LOAD BALANCING ============== 71514.2 LDB: ============== END OF LOAD BALANCING =============== 71514.2 LDB: =============== DONE WITH MIGRATION ================ 71514.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71514.6 LDB: Largest compute 111 load 0.038596 is 12.8% of average load 0.300531 LDB: Average compute 0.011390 is 3.8% of average load 0.300531 LDB: TIME 71514.6 LOAD: AVG 0.300531 MAX 0.323495 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71514.6 LOAD: AVG 0.300531 MAX 0.323495 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71514.6 LOAD: AVG 0.300531 MAX 0.318509 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71514.6 LDB: =============== DONE WITH MIGRATION ================ 71514.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49161000 -902.815 0.307016 373.938 0.307016 -268.571 203.049 373.938 203.049 -1005.82 GPRESSURE: 49161000 -868.132 -106.325 80.6798 -32.5325 -365.874 83.6092 175.435 202.39 -845.565 PRESSAVG: 49161000 -53.2877 11.4251 -74.2865 11.4251 76.0901 8.35965 -74.2865 8.35965 1.73215 GPRESSAVG: 49161000 -51.7443 8.83898 -73.6187 10.2031 75.9043 6.59972 -73.5283 9.1189 2.30948 TIMING: 49161000 CPU: 71516.7, 0.00896132/step Wall: 71516.7, 0.00896132/step, 2.08849 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49161000 1932.1556 10400.7827 6820.8816 86.4325 -67784.4109 -761.0836 0.0000 0.0000 22047.0986 -27258.1434 311.5587 -49305.2421 -27085.6515 311.6593 -725.7343 -693.1901 311469.0736 8.1782 8.8232 PRESSURE: 49161500 403.538 -232.655 190.985 -232.655 870.757 226.966 190.985 226.966 148.742 GPRESSURE: 49161500 298.036 -274.286 114.77 -349.177 791.168 78.2805 281.47 -49.6051 357.645 PRESSAVG: 49161500 0.027607 -39.6379 -11.1538 -39.6379 -30.5442 7.91008 -11.1538 7.91008 1.4443 GPRESSAVG: 49161500 1.89934 -39.9765 -12.4444 -37.47 -29.0825 8.59139 -9.43681 8.12353 0.343613 TIMING: 49161500 CPU: 71521.1, 0.0088094/step Wall: 71521.1, 0.0088094/step, 2.05186 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49161500 1815.1789 10317.7292 6828.3965 85.8583 -68118.8469 -399.6321 0.0000 0.0000 21870.4968 -27600.8193 309.0630 -49471.3161 -27433.2421 309.7674 474.3459 482.2828 310812.9818 -9.6908 -8.9465 PRESSURE: 49162000 6.69768 -13.4859 -46.4804 -13.4859 -474.312 -17.2877 -46.4804 -17.2877 303.909 GPRESSURE: 49162000 -7.9453 28.8721 -44.1052 229.878 -328.554 204.261 8.11106 -54.5507 346.306 PRESSAVG: 49162000 34.2874 6.31641 8.7261 6.31641 -69.2249 -1.50219 8.7261 -1.50219 -17.0252 GPRESSAVG: 49162000 35.367 6.79087 9.30892 4.29623 -70.7058 -1.73996 6.26411 -2.62557 -19.1586 TIMING: 49162000 CPU: 71525.6, 0.00882114/step Wall: 71525.6, 0.00882114/step, 2.05337 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49162000 1829.7631 10297.7390 6880.1239 74.6870 -67911.1891 -648.3619 0.0000 0.0000 21977.4503 -27499.7876 310.5744 -49477.2380 -27336.6076 309.1974 -54.5682 3.2689 310247.5713 -17.3209 -18.1658 LDB: ============= START OF LOAD BALANCING ============== 71528.4 LDB: ============== END OF LOAD BALANCING =============== 71528.4 LDB: =============== DONE WITH MIGRATION ================ 71528.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71528.7 LDB: Largest compute 280 load 0.042628 is 14.2% of average load 0.300103 LDB: Average compute 0.011354 is 3.8% of average load 0.300103 LDB: TIME 71528.7 LOAD: AVG 0.300103 MAX 0.320577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71528.7 LOAD: AVG 0.300103 MAX 0.320577 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71528.7 LOAD: AVG 0.300103 MAX 0.317662 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71528.7 LDB: =============== DONE WITH MIGRATION ================ 71528.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49162500 492.632 -126.35 -63.3216 -126.35 38.5597 -20.1443 -63.3216 -20.1443 83.6913 GPRESSURE: 49162500 507.861 -23.7124 103.938 -158.052 108.934 -299.928 -6.94745 -22.043 4.8504 PRESSAVG: 49162500 32.6825 -15.1037 -3.87899 -15.1037 -25.8736 -41.8448 -3.87899 -41.8448 -6.26152 GPRESSAVG: 49162500 33.1543 -14.3617 -2.01619 -14.7675 -25.1586 -42.9042 -3.90674 -41.3356 -7.72114 TIMING: 49162500 CPU: 71530, 0.00885844/step Wall: 71530, 0.00885844/step, 2.06082 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49162500 1949.5392 10411.1699 6817.4660 75.9218 -68023.6285 -529.8941 0.0000 0.0000 21810.2028 -27489.2228 308.2110 -49299.4256 -27322.7714 309.1171 204.9609 207.2152 310693.5452 0.1824 0.0915 PRESSURE: 49163000 480.234 -203.86 323.304 -203.86 351.599 -46.2299 323.304 -46.2299 -259.671 GPRESSURE: 49163000 478.639 -357.078 284.881 -264.237 331.99 -61.6417 238.844 -188.138 -218.704 PRESSAVG: 49163000 -18.365 -26.2135 -25.831 -26.2135 21.1143 -27.0717 -25.831 -27.0717 -12.2706 GPRESSAVG: 49163000 -20.2921 -28.6794 -26.9266 -27.363 22.6416 -27.7504 -24.9625 -27.236 -12.8688 TIMING: 49163000 CPU: 71534.4, 0.0088462/step Wall: 71534.4, 0.0088462/step, 2.05674 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49163000 1818.8436 10218.7310 6820.3671 93.0001 -67945.1732 -545.8925 0.0000 0.0000 22019.3426 -27520.7814 311.1664 -49540.1239 -27335.7664 309.2941 190.7206 197.3082 310390.5186 -3.1738 -3.5064 PRESSURE: 49163500 121.244 141.331 -17.0294 141.331 1123.87 124.682 -17.0294 124.682 894.156 GPRESSURE: 49163500 164.409 36.0188 -32.1362 175.232 1162.95 2.12778 -28.3992 203.151 885.118 PRESSAVG: 49163500 2.30615 16.1793 -6.88928 16.1793 35.8444 49.4552 -6.88928 49.4552 7.80705 GPRESSAVG: 49163500 1.31019 14.5712 -7.41585 15.2995 34.2903 49.223 -9.72777 47.6553 9.29738 TIMING: 49163500 CPU: 71538.8, 0.00886036/step Wall: 71538.8, 0.00886036/step, 2.0588 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49163500 1812.8831 10304.3080 6873.0925 81.2353 -68085.1459 -344.6547 0.0000 0.0000 21901.3597 -27456.9219 309.4992 -49358.2817 -27292.2136 308.7370 713.0903 737.4913 309846.4916 15.3192 14.9660 LDB: ============= START OF LOAD BALANCING ============== 71542.6 LDB: ============== END OF LOAD BALANCING =============== 71542.6 LDB: =============== DONE WITH MIGRATION ================ 71542.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71542.9 LDB: Largest compute 280 load 0.041783 is 13.8% of average load 0.302522 LDB: Average compute 0.011441 is 3.8% of average load 0.302522 LDB: TIME 71542.9 LOAD: AVG 0.302522 MAX 0.32685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71542.9 LOAD: AVG 0.302522 MAX 0.32685 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71542.9 LOAD: AVG 0.302522 MAX 0.320426 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71542.9 LDB: =============== DONE WITH MIGRATION ================ 71542.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49164000 -161.573 76.3524 122.352 76.3524 -27.0492 -34.5508 122.352 -34.5508 -425.985 GPRESSURE: 49164000 -152.349 -14.5012 126.423 44.2599 -182.193 8.42325 46.5792 -83.8451 -315.18 PRESSAVG: 49164000 -66.927 18.2817 16.5606 18.2817 67.8666 50.0615 16.5606 50.0615 20.616 GPRESSAVG: 49164000 -68.5337 18.4874 17.6191 19.952 68.4456 50.4391 16.4409 51.6299 22.2647 TIMING: 49164000 CPU: 71543.3, 0.00888101/step Wall: 71543.3, 0.00888101/step, 2.06237 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49164000 1828.8756 10244.5557 6826.7266 83.0308 -67652.6762 -734.1404 0.0000 0.0000 21854.0000 -27549.6279 308.8299 -49403.6279 -27384.4773 309.2690 -204.8692 -216.5742 310133.6806 7.1852 7.3922 PRESSURE: 49164500 430.219 127.126 35.6943 127.126 -196.872 -15.1484 35.6943 -15.1484 -575.66 GPRESSURE: 49164500 506.95 59.7428 -68.964 417.271 -251.628 -64.7941 118.879 -24.8512 -568.59 PRESSAVG: 49164500 -91.8982 70.5557 -13.8779 70.5557 100.615 33.063 -13.8779 33.063 2.06071 GPRESSAVG: 49164500 -92.4633 72.2558 -14.2795 70.8319 100.538 31.5125 -14.632 33.8567 2.14188 TIMING: 49164500 CPU: 71547.7, 0.00880568/step Wall: 71547.7, 0.00880567/step, 2.04365 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49164500 1852.8387 10290.3615 6860.5225 79.7830 -67744.8220 -705.6854 0.0000 0.0000 21831.2983 -27535.7036 308.5091 -49367.0018 -27365.1273 308.7117 -114.1041 -104.4225 310574.7426 3.5924 3.4056 WRITING COORDINATES TO DCD FILE AT STEP 49165000 WRITING COORDINATES TO RESTART FILE AT STEP 49165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49165000 943.969 -140.794 220.096 -140.794 246.264 -277.672 220.096 -277.672 291.878 GPRESSURE: 49165000 907.244 -131.28 185.837 -146.319 204.287 -303.782 245.134 -204.734 428.028 PRESSAVG: 49165000 -58.8592 22.2363 -42.0991 22.2363 87.6112 -4.27065 -42.0991 -4.27065 0.131234 GPRESSAVG: 49165000 -60.4691 20.8244 -42.8025 23.6349 87.8275 -0.359986 -40.5147 -5.68856 -1.63476 TIMING: 49165000 CPU: 71552.1, 0.00888812/step Wall: 71552.1, 0.00888812/step, 2.06155 hours remaining, 3769.523438 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: 49165000 1864.9545 10297.1042 6829.6068 81.7878 -67919.2174 -627.7856 0.0000 0.0000 21822.4014 -27651.1483 308.3834 -49473.5497 -27476.2295 308.3601 494.0369 513.1862 310169.6978 9.6277 8.5745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49165000 LDB: ============= START OF LOAD BALANCING ============== 71556.7 LDB: ============== END OF LOAD BALANCING =============== 71556.7 LDB: =============== DONE WITH MIGRATION ================ 71556.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71557.1 LDB: Largest compute 120 load 0.039504 is 13.2% of average load 0.299646 LDB: Average compute 0.011358 is 3.8% of average load 0.299646 LDB: TIME 71557.1 LOAD: AVG 0.299646 MAX 0.330061 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71557.1 LOAD: AVG 0.299646 MAX 0.330061 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71557.1 LOAD: AVG 0.299646 MAX 0.31749 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71557.1 LDB: =============== DONE WITH MIGRATION ================ 71557.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49165500 -447.754 141.425 -492.522 141.425 -239.958 -231.656 -492.522 -231.656 -151.147 GPRESSURE: 49165500 -460.195 -89.8287 -599.372 -60.2239 -159.219 -24.99 -232.175 -20.2751 -167.085 PRESSAVG: 49165500 11.9452 -36.6115 -70.3421 -36.6115 77.2496 21.6743 -70.3421 21.6743 17.7915 GPRESSAVG: 49165500 12.5456 -36.9778 -67.7389 -35.3047 78.0173 20.4186 -69.9282 21.0503 16.9481 TIMING: 49165500 CPU: 71556.6, 0.00889754/step Wall: 71556.6, 0.00889754/step, 2.0625 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49165500 1883.1285 10298.2567 6857.7066 77.7979 -67923.2969 -628.9399 0.0000 0.0000 21852.0639 -27583.2832 308.8025 -49435.3472 -27412.8851 308.8884 -279.6195 -262.1664 310894.4171 35.6621 35.8370 PRESSURE: 49166000 -137.859 218.437 134.102 218.437 -98.0966 186.623 134.102 186.623 845.875 GPRESSURE: 49166000 -240.246 249.929 -49.1817 191.37 62.349 264.982 492.802 -19.1191 822.922 PRESSAVG: 49166000 10.1345 4.35824 11.1094 4.35824 60.2948 10.1945 11.1094 10.1945 -2.23851 GPRESSAVG: 49166000 11.1034 4.11237 9.45332 4.41693 58.1895 9.39282 10.5432 9.64438 -1.45332 TIMING: 49166000 CPU: 71561, 0.00877655/step Wall: 71561, 0.00877655/step, 2.03323 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49166000 1885.7810 10252.4091 6823.0098 82.2335 -68009.4138 -563.3690 0.0000 0.0000 21960.6900 -27568.6594 310.3376 -49529.3494 -27385.2867 308.7524 203.3066 215.0082 310042.0440 22.7303 22.6132 PRESSURE: 49166500 -449.1 154.897 200.676 154.897 -72.109 -302.165 200.676 -302.165 -168.929 GPRESSURE: 49166500 -248.607 47.7889 125.812 190.212 -140.399 -206.177 305.783 -238.198 -270.131 PRESSAVG: 49166500 -48.7796 -14.8728 -27.2649 -14.8728 16.7952 -53.4003 -27.2649 -53.4003 -7.35945 GPRESSAVG: 49166500 -48.986 -12.7823 -23.9692 -15.5123 16.7834 -52.6961 -29.6665 -52.882 -6.5276 TIMING: 49166500 CPU: 71565.4, 0.00880484/step Wall: 71565.4, 0.00880484/step, 2.03856 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49166500 1831.1263 10303.9921 6916.1457 81.7299 -67961.4751 -622.6835 0.0000 0.0000 21884.4770 -27566.6875 309.2606 -49451.1645 -27390.5282 308.6811 -230.0459 -219.7122 309466.8999 -13.1146 -12.9101 LDB: ============= START OF LOAD BALANCING ============== 71570.8 LDB: ============== END OF LOAD BALANCING =============== 71570.8 LDB: =============== DONE WITH MIGRATION ================ 71570.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71571.2 LDB: Largest compute 280 load 0.038980 is 13.0% of average load 0.300516 LDB: Average compute 0.011388 is 3.8% of average load 0.300516 LDB: TIME 71571.2 LOAD: AVG 0.300516 MAX 0.325861 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71571.2 LOAD: AVG 0.300516 MAX 0.325861 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71571.2 LOAD: AVG 0.300516 MAX 0.318166 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71571.2 LDB: =============== DONE WITH MIGRATION ================ 71571.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49167000 -420.014 -496.458 -30.9502 -496.458 292.795 233.832 -30.9502 233.832 183.533 GPRESSURE: 49167000 -422.288 -375.531 -112.526 -511.735 258.934 312.336 -314.483 295.273 315.6 PRESSAVG: 49167000 -54.3715 36.4541 44.7218 36.4541 24.1989 18.0319 44.7218 18.0319 -5.19056 GPRESSAVG: 49167000 -52.7865 35.1701 44.6621 36.6923 24.4085 17.4304 42.8005 19.2498 -5.46694 TIMING: 49167000 CPU: 71569.8, 0.00880098/step Wall: 71569.8, 0.00880098/step, 2.03645 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49167000 1868.9546 10263.5070 6880.1496 81.6118 -67755.5697 -758.3895 0.0000 0.0000 21948.0849 -27471.6514 310.1595 -49419.7362 -27302.0486 309.4088 18.7715 50.7487 310153.6876 -11.7877 -11.2816 PRESSURE: 49167500 93.9202 24.0754 25.2138 24.0754 594.248 -431.561 25.2138 -431.561 487.434 GPRESSURE: 49167500 296.846 249.893 82.8823 -26.9472 517.787 -558.932 95.1865 -349.345 476.093 PRESSAVG: 49167500 -3.26611 61.6624 3.63706 61.6624 40.6985 4.47452 3.63706 4.47452 15.0965 GPRESSAVG: 49167500 -2.99037 62.5638 3.63726 60.126 40.8743 4.61043 6.24663 6.95938 15.5963 TIMING: 49167500 CPU: 71574.2, 0.00882794/step Wall: 71574.2, 0.00882794/step, 2.04146 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49167500 1870.6386 10328.7201 6842.8720 76.1614 -67934.3779 -554.7120 0.0000 0.0000 21804.8842 -27565.8136 308.1358 -49370.6978 -27392.1748 308.6887 391.8674 430.2415 310730.0593 17.5096 17.8267 PRESSURE: 49168000 591.464 -181.999 570.204 -181.999 -101.432 -69.8856 570.204 -69.8856 -235.268 GPRESSURE: 49168000 617.864 53.8042 701.676 -137.877 -148.467 -78.7877 406.511 59.6431 -88.2199 PRESSAVG: 49168000 21.6026 -24.2119 36.2537 -24.2119 34.2293 23.3292 36.2537 23.3292 15.8487 GPRESSAVG: 49168000 22.8506 -23.6809 35.1859 -24.4369 34.2264 24.3394 35.6652 23.3644 16.0412 TIMING: 49168000 CPU: 71578.6, 0.00888508/step Wall: 71578.6, 0.00888508/step, 2.05344 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49168000 1872.7940 10366.1029 6823.2990 76.8282 -67699.6751 -778.3656 0.0000 0.0000 21862.6363 -27476.3804 308.9520 -49339.0167 -27309.7991 308.5075 84.9216 127.0591 309685.1831 23.8936 24.3727 PRESSURE: 49168500 -0.475981 287.833 61.663 287.833 -100.149 209.91 61.663 209.91 115.626 GPRESSURE: 49168500 50.5898 209.294 218.707 98.0087 -135.77 192.067 58.5927 107.641 140.316 PRESSAVG: 49168500 67.5543 -10.6473 40.1738 -10.6473 -56.3213 75.0238 40.1738 75.0238 13.0816 GPRESSAVG: 49168500 66.5275 -13.468 43.4468 -9.90432 -55.33 74.1051 36.9374 72.5087 14.4173 TIMING: 49168500 CPU: 71583.1, 0.00893617/step Wall: 71583.1, 0.00893617/step, 2.06401 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49168500 1830.6712 10450.5366 6852.4486 82.8589 -67637.4015 -837.2816 0.0000 0.0000 21798.2557 -27459.9121 308.0422 -49258.1678 -27302.6416 309.7116 5.0003 18.3787 311030.1089 8.1049 8.5383 LDB: ============= START OF LOAD BALANCING ============== 71585 LDB: ============== END OF LOAD BALANCING =============== 71585 LDB: =============== DONE WITH MIGRATION ================ 71585 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71585.4 LDB: Largest compute 123 load 0.038647 is 12.9% of average load 0.299945 LDB: Average compute 0.011365 is 3.8% of average load 0.299945 LDB: TIME 71585.4 LOAD: AVG 0.299945 MAX 0.326779 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71585.4 LOAD: AVG 0.299945 MAX 0.326779 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71585.4 LOAD: AVG 0.299945 MAX 0.317908 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71585.4 LDB: =============== DONE WITH MIGRATION ================ 71585.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49169000 -192.262 -85.2436 368.484 -85.2436 255.873 194.823 368.484 194.823 284.01 GPRESSURE: 49169000 -156.536 -191.908 401.334 6.4319 94.7907 254.194 228.557 194.042 466.201 PRESSAVG: 49169000 42.564 -49.0446 6.21513 -49.0446 9.83169 16.7593 6.21513 16.7593 21.1636 GPRESSAVG: 49169000 43.8698 -46.3032 4.17937 -48.9726 11.1141 17.3844 6.19129 18.8638 19.7912 TIMING: 49169000 CPU: 71587.5, 0.00885776/step Wall: 71587.5, 0.00885776/step, 2.04467 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49169000 1854.8321 10465.9957 6884.2269 82.2648 -67857.4017 -597.9803 0.0000 0.0000 21883.9513 -27284.1113 309.2532 -49168.0625 -27120.8597 310.1519 115.8737 134.8186 309299.2793 24.5198 24.9250 PRESSURE: 49169500 -348.193 99.369 -125.704 99.369 -331.123 287.169 -125.704 287.169 -727.489 GPRESSURE: 49169500 -326.818 129.925 -94.6295 160.807 -426.187 427.753 -97.0476 322.226 -603.376 PRESSAVG: 49169500 23.4613 46.1972 41.5914 46.1972 9.37087 55.6964 41.5914 55.6964 5.1257 GPRESSAVG: 49169500 21.7591 44.8303 42.1176 44.2063 11.2562 53.3037 43.817 55.5935 7.6521 TIMING: 49169500 CPU: 71592, 0.00885595/step Wall: 71592, 0.00885595/step, 2.04302 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49169500 1855.8376 10308.9505 6896.6490 84.7483 -67637.1852 -719.9262 0.0000 0.0000 21763.2459 -27447.6800 307.5474 -49210.9259 -27281.4195 309.4363 -468.9347 -452.1270 310588.1630 12.6526 13.5558 WRITING COORDINATES TO DCD FILE AT STEP 49170000 WRITING COORDINATES TO RESTART FILE AT STEP 49170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49170000 -731.487 -380.262 -285.44 -380.262 -787.123 -301.755 -285.44 -301.755 -218.816 GPRESSURE: 49170000 -648.328 -109.503 -301.693 -301.892 -819.168 -273.796 -86.7509 -275.185 -263.38 PRESSAVG: 49170000 46.4304 -74.7224 14.2848 -74.7224 -42.3805 16.9104 14.2848 16.9104 -5.99827 GPRESSAVG: 49170000 46.3834 -74.7586 13.4031 -73.1615 -43.0403 17.3898 15.0187 18.1407 -7.31749 TIMING: 49170000 CPU: 71596.4, 0.00884676/step Wall: 71596.4, 0.00884676/step, 2.03967 hours remaining, 3769.523438 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: 49170000 1864.6608 10369.3086 6873.2811 90.0538 -67890.0947 -660.0245 0.0000 0.0000 21937.2584 -27415.5565 310.0065 -49352.8149 -27248.1782 308.9213 -579.1418 -576.9586 311466.5040 -0.6495 -1.3248 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49170000 LDB: ============= START OF LOAD BALANCING ============== 71599.2 LDB: ============== END OF LOAD BALANCING =============== 71599.2 LDB: =============== DONE WITH MIGRATION ================ 71599.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71599.6 LDB: Largest compute 2558 load 0.039863 is 13.3% of average load 0.299500 LDB: Average compute 0.011308 is 3.8% of average load 0.299500 LDB: TIME 71599.6 LOAD: AVG 0.2995 MAX 0.319329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71599.6 LOAD: AVG 0.2995 MAX 0.319329 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71599.6 LOAD: AVG 0.2995 MAX 0.316586 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71599.6 LDB: =============== DONE WITH MIGRATION ================ 71599.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49170500 250.367 -179.024 11.7607 -179.024 -97.6563 48.792 11.7607 48.792 324.86 GPRESSURE: 49170500 192.116 -27.3652 105.878 25.678 19.0668 130.497 -59.4242 111.314 343.45 PRESSAVG: 49170500 35.3806 35.6023 -23.0327 35.6023 -3.42318 36.0808 -23.0327 36.0808 -31.7309 GPRESSAVG: 49170500 35.902 36.6736 -23.4056 33.1534 -5.28574 35.5615 -25.3554 33.6146 -31.3121 TIMING: 49170500 CPU: 71600.8, 0.00883343/step Wall: 71600.8, 0.00883343/step, 2.03537 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49170500 1842.5521 10309.0792 6866.3559 80.1902 -67911.5943 -547.4785 0.0000 0.0000 21675.7619 -27685.1334 306.3111 -49360.8954 -27518.9155 308.1499 159.1902 184.8776 310131.4078 0.0755 -0.2319 PRESSURE: 49171000 -533.842 209.526 -108.249 209.526 -595.066 157.821 -108.249 157.821 84.5284 GPRESSURE: 49171000 -450.447 232.207 -172.545 332.439 -428.138 -10.4952 -186.283 -46.7084 -125.386 PRESSAVG: 49171000 23.8965 14.1331 40.4509 14.1331 13.5902 37.2149 40.4509 37.2149 3.56698 GPRESSAVG: 49171000 21.1896 12.1253 41.2342 16.1694 16.275 35.9772 41.8632 36.8063 3.88019 TIMING: 49171000 CPU: 71605.2, 0.00887398/step Wall: 71605.2, 0.00887398/step, 2.04348 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49171000 1881.2758 10450.9072 6828.5387 87.0247 -67902.7127 -710.9345 0.0000 0.0000 21797.5808 -27568.3200 308.0326 -49365.9008 -27408.5058 308.5736 -348.1265 -334.6567 311214.7457 13.6845 13.7816 PRESSURE: 49171500 188.11 214.955 297.779 214.955 685.254 219.158 297.779 219.158 -141.328 GPRESSURE: 49171500 135.646 162.845 364.949 203.947 900.117 212.225 216.736 247.642 -254.314 PRESSAVG: 49171500 -35.0578 42.1833 -5.32635 42.1833 26.2117 -1.96356 -5.32635 -1.96356 44.0365 GPRESSAVG: 49171500 -34.9574 40.6294 -5.36038 43.7413 25.1076 -2.22334 -7.52659 -1.66625 42.9517 TIMING: 49171500 CPU: 71609.6, 0.00880552/step Wall: 71609.6, 0.00880552/step, 2.02649 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49171500 1838.5589 10448.8348 6908.1086 86.2919 -67853.5836 -717.8342 0.0000 0.0000 21776.4813 -27513.1423 307.7345 -49289.6236 -27346.9335 308.7306 244.0119 260.4830 310410.0445 11.7301 11.0340 LDB: ============= START OF LOAD BALANCING ============== 71613.3 LDB: ============== END OF LOAD BALANCING =============== 71613.3 LDB: =============== DONE WITH MIGRATION ================ 71613.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71613.7 LDB: Largest compute 120 load 0.040699 is 13.5% of average load 0.301101 LDB: Average compute 0.011368 is 3.8% of average load 0.301101 LDB: TIME 71613.7 LOAD: AVG 0.301101 MAX 0.318708 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71613.7 LOAD: AVG 0.301101 MAX 0.318708 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71613.7 LOAD: AVG 0.301101 MAX 0.318708 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71613.7 LDB: =============== DONE WITH MIGRATION ================ 71613.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49172000 -127.379 126.531 -214.209 126.531 -556.923 -207.695 -214.209 -207.695 -447.313 GPRESSURE: 49172000 -47.7348 -151.783 -260.174 329.751 -405.681 -141.876 -181.606 -251.421 -546.814 PRESSAVG: 49172000 106.426 50.8674 18.04 50.8674 -38.4783 -48.6035 18.04 -48.6035 11.1944 GPRESSAVG: 49172000 105.314 51.1189 19.8976 50.2103 -36.1916 -46.7163 17.9048 -48.3563 9.39297 TIMING: 49172000 CPU: 71614.1, 0.00884749/step Wall: 71614.1, 0.00884749/step, 2.03492 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49172000 1873.2759 10476.9188 6867.2264 82.5571 -68045.6654 -531.0908 0.0000 0.0000 21848.2163 -27428.5617 308.7482 -49276.7779 -27256.0537 308.8246 -377.2050 -333.4100 310564.5003 26.3806 26.1717 PRESSURE: 49172500 -277.199 -311.683 -89.9272 -311.683 -17.5241 36.7542 -89.9272 36.7542 81.0182 GPRESSURE: 49172500 -204.233 -433.576 -226.438 -471.877 45.4621 -53.5841 -178.684 -44.0528 107.234 PRESSAVG: 49172500 13.6158 49.6252 -19.976 49.6252 42.8107 38.2217 -19.976 38.2217 4.97869 GPRESSAVG: 49172500 14.2672 50.6345 -20.4148 48.853 43.1755 37.8709 -21.0045 39.1757 5.92971 TIMING: 49172500 CPU: 71618.5, 0.00889068/step Wall: 71618.5, 0.00889068/step, 2.04362 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49172500 1837.5354 10338.0712 6895.4576 83.1864 -67839.3681 -710.6312 0.0000 0.0000 21975.6479 -27420.1009 310.5490 -49395.7488 -27249.3779 308.6424 -71.2348 -17.1789 310212.2571 20.4684 21.1241 PRESSURE: 49173000 101.646 -118.035 7.30471 -118.035 16.5288 -405.915 7.30471 -405.915 -302.518 GPRESSURE: 49173000 13.77 -107.57 -189.058 -209.739 52.3625 -412.82 304.8 -260.346 -175.356 PRESSAVG: 49173000 -6.76398 79.0824 -88.9402 79.0824 -29.9022 17.6239 -88.9402 17.6239 -36.1729 GPRESSAVG: 49173000 -6.7827 79.103 -87.4174 78.4504 -31.5399 18.1263 -87.7592 16.5728 -35.4092 TIMING: 49173000 CPU: 71622.9, 0.00885656/step Wall: 71622.9, 0.00885657/step, 2.03455 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49173000 1850.7049 10358.6170 6886.6876 80.5450 -67709.1837 -635.3575 0.0000 0.0000 21955.9187 -27212.0679 310.2702 -49167.9866 -27038.7216 310.1332 -61.4477 -36.4080 310693.5480 -24.2797 -24.5773 LDB: ============= START OF LOAD BALANCING ============== 71627.5 LDB: ============== END OF LOAD BALANCING =============== 71627.5 LDB: =============== DONE WITH MIGRATION ================ 71627.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71627.8 LDB: Largest compute 121 load 0.040763 is 13.6% of average load 0.300635 LDB: Average compute 0.011364 is 3.8% of average load 0.300635 LDB: TIME 71627.9 LOAD: AVG 0.300635 MAX 0.321677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71627.9 LOAD: AVG 0.300635 MAX 0.321677 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71627.9 LOAD: AVG 0.300635 MAX 0.318236 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71627.9 LDB: =============== DONE WITH MIGRATION ================ 71627.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49173500 125.761 151.884 518.741 151.884 417.979 -224.562 518.741 -224.562 -417.005 GPRESSURE: 49173500 114.849 279.005 487.434 212.057 489.6 -341.234 292.94 -36.1901 -385.583 PRESSAVG: 49173500 -74.1645 80.9502 -5.06595 80.9502 72.1765 60.8495 -5.06595 60.8495 -10.0408 GPRESSAVG: 49173500 -73.7758 84.0468 -5.81394 81.7646 73.2356 59.6827 -4.65752 63.3763 -9.66654 TIMING: 49173500 CPU: 71627.3, 0.00882221/step Wall: 71627.3, 0.00882221/step, 2.02543 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49173500 1878.5046 10359.1447 6900.9401 84.7007 -67694.4966 -733.6106 0.0000 0.0000 22145.5707 -27059.2464 312.9502 -49204.8171 -26880.8045 309.6260 42.2451 72.9552 310924.9585 -4.0096 -3.4023 PRESSURE: 49174000 397.544 20.6282 -62.6673 20.6282 385.254 -19.4263 -62.6673 -19.4263 571.516 GPRESSURE: 49174000 450.785 -133.929 57.517 81.0502 426.087 -90.4287 -174.387 -11.7401 637.344 PRESSAVG: 49174000 24.4062 43.0532 -38.8809 43.0532 14.4314 47.668 -38.8809 47.668 17.6124 GPRESSAVG: 49174000 23.4742 43.3046 -37.7967 45.119 15.2729 46.8062 -37.3496 47.5563 17.8584 TIMING: 49174000 CPU: 71631.7, 0.00878642/step Wall: 71631.7, 0.00878642/step, 2.016 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49174000 1842.4615 10250.8286 6939.7636 91.0326 -67787.5593 -583.9538 0.0000 0.0000 22076.7027 -27170.7240 311.9770 -49247.4267 -26998.0710 311.3825 451.4382 504.7386 311740.3388 18.8167 18.8685 PRESSURE: 49174500 9.52229 203.859 192.157 203.859 -21.1807 -229.045 192.157 -229.045 -613.677 GPRESSURE: 49174500 121.217 256.413 109.093 241.899 -135.784 -346.304 152.703 -251.262 -577.153 PRESSAVG: 49174500 -46.2585 54.3344 40.0329 54.3344 55.3419 -24.2654 40.0329 -24.2654 -29.0901 GPRESSAVG: 49174500 -46.6192 56.1003 39.9187 52.6163 54.1616 -25.8004 38.3812 -22.712 -27.8638 TIMING: 49174500 CPU: 71636.1, 0.0087702/step Wall: 71636.1, 0.0087702/step, 2.01105 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49174500 1830.8689 10321.4603 6844.3335 77.2060 -67225.4879 -968.3099 0.0000 0.0000 21927.6883 -27192.2408 309.8712 -49119.9291 -27022.4742 310.5127 -208.4451 -197.2402 312506.7780 -6.6689 -6.7738 LDB: ============= START OF LOAD BALANCING ============== 71641.6 LDB: ============== END OF LOAD BALANCING =============== 71641.6 LDB: =============== DONE WITH MIGRATION ================ 71641.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71642 LDB: Largest compute 120 load 0.038829 is 12.9% of average load 0.300707 LDB: Average compute 0.011383 is 3.8% of average load 0.300707 LDB: TIME 71642 LOAD: AVG 0.300707 MAX 0.318939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71642 LOAD: AVG 0.300707 MAX 0.318939 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71642 LOAD: AVG 0.300707 MAX 0.318713 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71642 LDB: =============== DONE WITH MIGRATION ================ 71642 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49175000 WRITING COORDINATES TO RESTART FILE AT STEP 49175000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49175000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49175000 -185.686 178.948 -176.218 178.948 355.021 136.606 -176.218 136.606 189.641 GPRESSURE: 49175000 -141.601 -0.676165 -285.963 266.705 271.766 -19.1982 -26.9201 185.564 267.668 PRESSAVG: 49175000 -84.9503 108.953 24.4714 108.953 60.9423 -14.2637 24.4714 -14.2637 36.6017 GPRESSAVG: 49175000 -83.6389 107.744 23.9657 108.233 62.8288 -12.7932 24.5414 -16.2859 36.8615 TIMING: 49175000 CPU: 71640.6, 0.0090279/step Wall: 71640.6, 0.0090279/step, 2.06889 hours remaining, 3769.523438 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: 49175000 1872.5977 10394.3660 6880.3624 78.7074 -68005.1818 -447.7274 0.0000 0.0000 22110.3371 -27116.5387 312.4523 -49226.8758 -26940.1725 311.7146 119.6586 132.6113 310893.2452 4.1979 5.3505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49175000 PRESSURE: 49175500 -480.266 -163.707 215.6 -163.707 -615.29 -61.2396 215.6 -61.2396 -234.375 GPRESSURE: 49175500 -542.576 -23.3731 399.63 102.214 -345.064 -221.707 -31.8941 -103.929 -334.979 PRESSAVG: 49175500 46.2805 76.3472 10.3277 76.3472 -11.702 43.4003 10.3277 43.4003 12.7238 GPRESSAVG: 49175500 43.7313 77.0773 10.3218 78.2755 -10.5262 43.3171 9.93021 42.728 11.9696 TIMING: 49175500 CPU: 71645, 0.00883046/step Wall: 71645, 0.00883046/step, 2.02242 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49175500 1925.8045 10335.2613 6936.4749 93.8611 -67577.9883 -732.6022 0.0000 0.0000 21972.9405 -27046.2482 310.5107 -49019.1887 -26872.5154 311.3334 -443.3103 -407.5398 310576.7204 15.7674 15.0582 PRESSURE: 49176000 -706.827 -152.364 -79.9293 -152.364 -429.671 -157.816 -79.9293 -157.816 61.3253 GPRESSURE: 49176000 -613.087 -121.911 5.06297 -198.278 -406.316 31.6832 -34.5787 65.2431 -8.07728 PRESSAVG: 49176000 9.01186 38.8987 -10.8969 38.8987 19.4573 -21.8816 -10.8969 -21.8816 -6.26163 GPRESSAVG: 49176000 11.6801 37.5707 -9.88443 38.5133 20.5353 -21.4276 -13.5068 -22.6035 -7.07062 TIMING: 49176000 CPU: 71649.4, 0.00879599/step Wall: 71649.4, 0.00879599/step, 2.01331 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49176000 1892.7197 10416.7940 6873.7024 78.4698 -67497.4514 -743.6318 0.0000 0.0000 21775.9209 -27203.4764 307.7265 -48979.3973 -27035.8728 310.7986 -358.3907 -342.4934 312019.9559 7.4025 8.3816 PRESSURE: 49176500 92.271 60.8527 -168.239 60.8527 196.656 -260.026 -168.239 -260.026 -23.0594 GPRESSURE: 49176500 56.4922 32.2729 -159.841 -89.9288 194.276 -81.3236 -126.374 -452.064 81.0532 PRESSAVG: 49176500 -1.30486 34.7883 5.96202 34.7883 -59.5273 62.0426 5.96202 62.0426 4.02244 GPRESSAVG: 49176500 -3.37448 34.814 7.96174 33.6623 -58.6539 62.6412 2.73988 63.0811 3.3489 TIMING: 49176500 CPU: 71653.8, 0.00874891/step Wall: 71653.8, 0.00874891/step, 2.00131 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49176500 1874.1634 10444.5355 6893.2083 76.0612 -67892.2261 -511.4105 0.0000 0.0000 22053.7171 -27061.9511 311.6522 -49115.6682 -26889.3570 310.6821 88.6226 110.6070 311343.4355 -18.9366 -19.5598 LDB: ============= START OF LOAD BALANCING ============== 71655.8 LDB: ============== END OF LOAD BALANCING =============== 71655.8 LDB: =============== DONE WITH MIGRATION ================ 71655.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71656.1 LDB: Largest compute 280 load 0.041068 is 13.7% of average load 0.298968 LDB: Average compute 0.011338 is 3.8% of average load 0.298968 LDB: TIME 71656.1 LOAD: AVG 0.298968 MAX 0.320188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71656.1 LOAD: AVG 0.298968 MAX 0.320188 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71656.1 LOAD: AVG 0.298968 MAX 0.31632 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71656.1 LDB: =============== DONE WITH MIGRATION ================ 71656.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49177000 67.0032 -10.53 137.29 -10.53 111.121 -208.362 137.29 -208.362 926.089 GPRESSURE: 49177000 -113.013 -96.8434 109.325 173.067 369.115 -353.76 358.783 -164.882 947.677 PRESSAVG: 49177000 29.9819 66.2167 -34.0024 66.2167 4.4388 -18.0472 -34.0024 -18.0472 20.3864 GPRESSAVG: 49177000 28.8337 65.1767 -34.7103 68.2868 3.27639 -20.6271 -33.204 -19.0679 20.9494 TIMING: 49177000 CPU: 71658.2, 0.00879627/step Wall: 71658.2, 0.00879627/step, 2.01092 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49177000 1902.3556 10366.5236 6865.3844 70.7623 -67915.1559 -691.3275 0.0000 0.0000 22039.7150 -27361.7426 311.4543 -49401.4576 -27189.2016 311.2841 368.0711 401.2596 309733.7333 18.2690 17.6865 PRESSURE: 49177500 185.331 140.357 -131.609 140.357 -75.1297 -12.5067 -131.609 -12.5067 -187.185 GPRESSURE: 49177500 184.567 93.0026 -158.234 45.8692 -104.751 196.376 -117.555 14.929 -80.8909 PRESSAVG: 49177500 23.9246 24.2985 -9.01423 24.2985 41.5294 16.0988 -9.01423 16.0988 -6.36773 GPRESSAVG: 49177500 23.7662 27.2839 -10.1629 22.7558 40.442 16.0824 -10.9758 16.8934 -5.79899 TIMING: 49177500 CPU: 71662.6, 0.00882178/step Wall: 71662.6, 0.00882178/step, 2.01553 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49177500 1894.3601 10320.7663 6853.1553 80.4965 -67632.6484 -730.6220 0.0000 0.0000 22001.6228 -27212.8693 310.9160 -49214.4921 -27038.7206 309.7363 -25.6610 -0.3583 310085.5725 19.6954 19.4698 PRESSURE: 49178000 -469.723 99.4142 -197.054 99.4142 -417.369 -220.512 -197.054 -220.512 0.168014 GPRESSURE: 49178000 -399.396 -55.5274 -141.352 79.0505 -570.532 -225.333 -122.696 -204.15 132.61 PRESSAVG: 49178000 -6.3632 16.6213 18.472 16.6213 -5.28122 -42.821 18.472 -42.821 -35.3959 GPRESSAVG: 49178000 -7.02863 15.2536 19.1445 17.8377 -3.92076 -42.5612 16.7789 -41.1743 -36.3696 TIMING: 49178000 CPU: 71667, 0.00878026/step Wall: 71667, 0.00878026/step, 2.00483 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49178000 1882.9747 10281.2382 6900.1294 86.6161 -67696.6488 -560.8020 0.0000 0.0000 22008.5074 -27097.9851 311.0133 -49106.4925 -26933.0960 309.9229 -295.6414 -279.1062 312242.9498 -15.6801 -15.7730 LDB: ============= START OF LOAD BALANCING ============== 71669.8 LDB: ============== END OF LOAD BALANCING =============== 71669.8 LDB: =============== DONE WITH MIGRATION ================ 71669.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71670.2 LDB: Largest compute 280 load 0.039435 is 13.2% of average load 0.299599 LDB: Average compute 0.011299 is 3.8% of average load 0.299599 LDB: TIME 71670.2 LOAD: AVG 0.299599 MAX 0.320322 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71670.2 LOAD: AVG 0.299599 MAX 0.320322 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71670.2 LOAD: AVG 0.299599 MAX 0.317084 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71670.2 LDB: =============== DONE WITH MIGRATION ================ 71670.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49178500 145.496 225.072 54.0976 225.072 231.906 -252.494 54.0976 -252.494 -134.582 GPRESSURE: 49178500 273.791 256.138 103.172 296.211 277.056 -200.479 61.788 -241.759 -211.846 PRESSAVG: 49178500 71.2807 85.9454 -68.923 85.9454 -48.7362 -2.00313 -68.923 -2.00313 24.7672 GPRESSAVG: 49178500 70.7399 89.0645 -69.1712 85.3116 -48.2849 -2.32868 -68.1737 -1.97567 25.9606 TIMING: 49178500 CPU: 71671.4, 0.00882823/step Wall: 71671.4, 0.00882823/step, 2.01455 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49178500 1885.9104 10209.0892 6808.6597 90.3672 -68075.9469 -341.7273 0.0000 0.0000 21981.8734 -27441.7742 310.6370 -49423.6476 -27272.0815 310.1531 80.9401 113.0003 310537.0896 15.7706 16.1386 PRESSURE: 49179000 -490.698 152.568 -93.758 152.568 257.573 259.495 -93.758 259.495 -11.7383 GPRESSURE: 49179000 -311.873 -81.606 -146.02 264.291 268.844 165.283 113.721 178.559 -176.237 PRESSAVG: 49179000 79.4059 15.6815 -12.2239 15.6815 -54.4664 19.782 -12.2239 19.782 -37.4223 GPRESSAVG: 49179000 81.5428 16.0779 -14.2643 15.1767 -53.0576 18.221 -10.9392 20.4209 -36.1062 TIMING: 49179000 CPU: 71675.8, 0.00876699/step Wall: 71675.8, 0.00876699/step, 1.99936 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49179000 1878.9880 10224.4287 6845.1702 69.6144 -68020.9665 -500.5781 0.0000 0.0000 21766.5652 -27736.7782 307.5943 -49503.3434 -27565.3811 308.6083 -81.6211 -73.0887 310404.7273 -4.1609 -2.5403 PRESSURE: 49179500 -113.73 -87.9534 80.6646 -87.9534 291.449 -494.423 80.6646 -494.423 180.802 GPRESSURE: 49179500 -62.1464 -199.99 45.2959 -20.7481 364.763 -337.223 -39.8098 -330.409 111.242 PRESSAVG: 49179500 24.1547 35.6029 -14.8993 35.6029 -35.12 -25.4547 -14.8993 -25.4547 -0.24442 GPRESSAVG: 49179500 24.6306 34.0282 -14.2976 37 -35.6705 -27.0424 -16.0071 -24.0066 -1.22953 TIMING: 49179500 CPU: 71680.2, 0.00881129/step Wall: 71680.2, 0.00881129/step, 2.00824 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49179500 1859.8039 10261.0176 6865.0435 93.1968 -67908.7070 -537.1523 0.0000 0.0000 21601.6346 -27765.1629 305.2636 -49366.7975 -27594.1529 306.9100 119.5070 137.9529 309801.2843 -3.7366 -4.0898 LDB: ============= START OF LOAD BALANCING ============== 71683.9 LDB: ============== END OF LOAD BALANCING =============== 71683.9 LDB: =============== DONE WITH MIGRATION ================ 71683.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71684.3 LDB: Largest compute 108 load 0.037832 is 12.6% of average load 0.300566 LDB: Average compute 0.011381 is 3.8% of average load 0.300566 LDB: TIME 71684.3 LOAD: AVG 0.300566 MAX 0.321191 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71684.3 LOAD: AVG 0.300566 MAX 0.321191 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71684.3 LOAD: AVG 0.300566 MAX 0.318136 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71684.3 LDB: =============== DONE WITH MIGRATION ================ 71684.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49180000 WRITING COORDINATES TO RESTART FILE AT STEP 49180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49180000 -133.16 236.991 85.371 236.991 117.512 -45.8846 85.371 -45.8846 0.0460749 GPRESSURE: 49180000 -46.0346 257.975 58.413 159.94 41.6558 -14.1356 -176.974 -208.735 45.2976 PRESSAVG: 49180000 31.1638 6.63137 14.7535 6.63137 -21.6411 -53.6005 14.7535 -53.6005 14.8391 GPRESSAVG: 49180000 30.481 6.26365 13.2268 6.67035 -23.5477 -52.4677 15.3688 -52.6119 14.2262 TIMING: 49180000 CPU: 71684.7, 0.00904549/step Wall: 71684.7, 0.00904549/step, 2.06036 hours remaining, 3769.523438 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: 49180000 1884.3745 10301.2362 6798.3270 80.5044 -67779.8778 -622.7027 0.0000 0.0000 21736.0127 -27602.1255 307.1626 -49338.1382 -27433.2611 307.8926 -5.2007 13.6396 311211.0159 8.1206 7.0532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49180000 PRESSURE: 49180500 -64.3609 -271.573 -226.418 -271.573 -379.432 -204.603 -226.418 -204.603 -942.804 GPRESSURE: 49180500 -104.262 -294.88 -93.2304 -246.694 -351.921 -113.579 -105.656 -227.441 -803.742 PRESSAVG: 49180500 -28.0211 18.0247 6.40609 18.0247 -18.1715 -16.4095 6.40609 -16.4095 -10.1621 GPRESSAVG: 49180500 -29.25 19.136 8.14231 16.8379 -17.9124 -16.173 6.8872 -19.5332 -9.77166 TIMING: 49180500 CPU: 71689.2, 0.00881359/step Wall: 71689.2, 0.00881359/step, 2.00631 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49180500 1831.3618 10391.4143 6853.9769 87.2633 -67505.1911 -887.6075 0.0000 0.0000 21737.8087 -27490.9735 307.1880 -49228.7822 -27318.2508 309.2908 -462.1993 -419.9750 311530.0695 -18.7849 -18.9780 PRESSURE: 49181000 130.289 106.291 6.46803 106.291 354.674 -264.274 6.46803 -264.274 452.808 GPRESSURE: 49181000 135.678 -17.2383 -49.5153 121.708 346.525 -328.37 210.695 -343.904 417.958 PRESSAVG: 49181000 -50.6481 35.4514 60.8302 35.4514 -27.6692 -67.096 60.8302 -67.096 -1.24394 GPRESSAVG: 49181000 -51.7647 33.5469 57.9063 34.7135 -29.3147 -68.5804 59.9227 -64.3019 -2.11395 TIMING: 49181000 CPU: 71693.6, 0.00887147/step Wall: 71693.6, 0.00887147/step, 2.01826 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49181000 1851.7492 10362.0427 6916.0735 71.1035 -67782.9375 -635.0587 0.0000 0.0000 21762.4599 -27454.5673 307.5363 -49217.0273 -27284.0122 307.7267 312.5904 300.0536 310739.2428 -26.5204 -27.7311 LDB: ============= START OF LOAD BALANCING ============== 71698.2 LDB: ============== END OF LOAD BALANCING =============== 71698.2 LDB: =============== DONE WITH MIGRATION ================ 71698.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71698.5 LDB: Largest compute 2551 load 0.038401 is 12.8% of average load 0.300623 LDB: Average compute 0.011363 is 3.8% of average load 0.300623 LDB: TIME 71698.5 LOAD: AVG 0.300623 MAX 0.325327 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71698.5 LOAD: AVG 0.300623 MAX 0.325327 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71698.5 LOAD: AVG 0.300623 MAX 0.318184 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71698.5 LDB: =============== DONE WITH MIGRATION ================ 71698.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49181500 614.891 -152.793 456.399 -152.793 245.951 167.331 456.399 167.331 191.107 GPRESSURE: 49181500 567.522 -369.148 570.926 -105.815 251.635 190.102 393.131 116.743 267.559 PRESSAVG: 49181500 21.0548 36.1228 22.4345 36.1228 -25.6274 17.1334 22.4345 17.1334 19.5672 GPRESSAVG: 49181500 19.2809 34.6159 23.6363 37.1674 -27.1028 17.2058 21.0586 16.1131 21.3684 TIMING: 49181500 CPU: 71698, 0.00887366/step Wall: 71698, 0.00887366/step, 2.01753 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49181500 1837.1914 10369.4680 6878.0340 82.8525 -67937.7425 -421.1801 0.0000 0.0000 21929.1724 -27262.2042 309.8922 -49191.3766 -27084.2044 308.8198 350.6499 362.2386 311442.0543 4.9982 4.5155 PRESSURE: 49182000 -771.139 -40.4436 173.581 -40.4436 -313.267 79.6867 173.581 79.6867 -524.275 GPRESSURE: 49182000 -664.338 30.9858 356.288 3.90055 -340.956 208.449 199.435 113.442 -501.114 PRESSAVG: 49182000 -41.1766 6.27295 -5.91847 6.27295 1.77456 -15.8167 -5.91847 -15.8167 11.7708 GPRESSAVG: 49182000 -42.5173 8.40746 -6.32173 2.05992 1.59412 -18.1021 -5.42266 -13.8428 10.936 TIMING: 49182000 CPU: 71702.4, 0.00883204/step Wall: 71702.4, 0.00883204/step, 2.00684 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49182000 1865.4837 10352.2268 6877.1905 83.5507 -67529.3079 -819.5657 0.0000 0.0000 22005.1396 -27165.2822 310.9657 -49170.4218 -26995.8311 309.9787 -536.2271 -502.1360 311652.8462 -9.2104 -9.9957 PRESSURE: 49182500 -84.0276 -577.834 -193.137 -577.834 680.796 -202.83 -193.137 -202.83 366.984 GPRESSURE: 49182500 -13.3786 -624.125 -211.008 -376.281 603.437 -177.004 82.817 -325.513 488.5 PRESSAVG: 49182500 7.60737 20.6001 22.0017 20.6001 24.6156 5.12818 22.0017 5.12818 -24.0186 GPRESSAVG: 49182500 7.79111 19.3969 21.4154 21.7889 26.6447 6.59316 24.2754 2.81309 -23.117 TIMING: 49182500 CPU: 71706.8, 0.00880732/step Wall: 71706.8, 0.00880732/step, 2 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49182500 1803.9096 10389.4697 6784.2736 82.8334 -67470.4030 -627.2859 0.0000 0.0000 21864.0462 -27173.1564 308.9719 -49037.2026 -27002.8567 309.7801 321.2509 359.5194 311773.7361 2.7348 3.7729 LDB: ============= START OF LOAD BALANCING ============== 71712.3 LDB: ============== END OF LOAD BALANCING =============== 71712.3 LDB: =============== DONE WITH MIGRATION ================ 71712.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71712.7 LDB: Largest compute 2451 load 0.038156 is 12.7% of average load 0.299608 LDB: Average compute 0.011349 is 3.8% of average load 0.299608 LDB: TIME 71712.7 LOAD: AVG 0.299608 MAX 0.316569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71712.7 LOAD: AVG 0.299608 MAX 0.316569 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71712.7 LOAD: AVG 0.299608 MAX 0.316569 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71712.7 LDB: =============== DONE WITH MIGRATION ================ 71712.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49183000 -168.816 -82.4041 159.228 -82.4041 -19.6016 -518.179 159.228 -518.179 325.952 GPRESSURE: 49183000 -52.1054 39.3638 34.0937 49.9363 -0.545533 -516.21 475.055 -573.302 262.434 PRESSAVG: 49183000 59.2501 49.3744 19.6644 49.3744 -50.8452 -28.761 19.6644 -28.761 7.35781 GPRESSAVG: 49183000 60.0613 50.5093 19.8577 48.6382 -48.6124 -29.8689 19.4977 -29.3785 6.65775 TIMING: 49183000 CPU: 71711.2, 0.00880347/step Wall: 71711.2, 0.00880347/step, 1.9979 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49183000 1886.4499 10255.4578 6809.9838 82.5609 -67451.4680 -796.8991 0.0000 0.0000 21917.4584 -27296.4562 309.7267 -49213.9146 -27128.9268 310.9610 45.8450 69.9278 311248.4682 5.2542 6.0356 PRESSURE: 49183500 396.269 -436.689 -99.5695 -436.689 -175.939 -276.834 -99.5695 -276.834 42.1972 GPRESSURE: 49183500 218.882 -412.777 -202.053 -351.264 -185.343 -391.762 -8.59994 -319.905 194.775 PRESSAVG: 49183500 2.12982 -10.5836 -35.0431 -10.5836 -22.233 -2.83305 -35.0431 -2.83305 -3.81265 GPRESSAVG: 49183500 1.62395 -10.3647 -33.6664 -11.4467 -21.4478 -2.17125 -36.1035 -1.84642 -2.16695 TIMING: 49183500 CPU: 71715.7, 0.00882754/step Wall: 71715.7, 0.00882754/step, 2.00214 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49183500 1864.9730 10377.8033 6823.2314 87.1278 -67869.7734 -493.8744 0.0000 0.0000 21896.4749 -27314.0373 309.4301 -49210.5122 -27144.1071 309.8837 87.5093 76.1048 311134.7835 -7.9719 -7.3303 PRESSURE: 49184000 231.818 -58.8929 93.1624 -58.8929 645.05 190.574 93.1624 190.574 40.924 GPRESSURE: 49184000 199.058 -32.9868 114.107 -110.8 775.283 290.126 -98.883 145.314 -25.078 PRESSAVG: 49184000 31.5911 10.8851 -17.5441 10.8851 -26.5173 12.2084 -17.5441 12.2084 6.89703 GPRESSAVG: 49184000 31.9092 10.0616 -17.794 11.758 -25.419 13.0897 -16.507 11.1185 5.66375 TIMING: 49184000 CPU: 71720.1, 0.0088077/step Wall: 71720.1, 0.0088077/step, 1.99641 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49184000 1818.5794 10378.4066 6820.7625 88.1055 -67757.4102 -742.8365 0.0000 0.0000 21974.2287 -27420.1640 310.5289 -49394.3927 -27252.4715 309.8296 305.9306 316.4207 310107.4218 3.9903 4.0513 PRESSURE: 49184500 -447.687 -50.0305 -132.788 -50.0305 448.172 -101.358 -132.788 -101.358 130.766 GPRESSURE: 49184500 -356.126 100.53 -194.331 41.5339 488.839 -177.808 -30.4145 24.6534 36.1058 PRESSAVG: 49184500 35.6588 22.308 -75.6673 22.308 -28.5199 83.6034 -75.6673 83.6034 33.7132 GPRESSAVG: 49184500 36.6933 22.2268 -75.2622 21.3446 -28.8231 82.9773 -74.6973 86.6937 33.2154 TIMING: 49184500 CPU: 71724.5, 0.00880797/step Wall: 71724.5, 0.00880797/step, 1.99525 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49184500 1883.5761 10461.8214 6880.3076 86.2748 -67612.6635 -816.1303 0.0000 0.0000 21926.3450 -27190.4689 309.8523 -49116.8139 -27018.4926 310.5488 43.7503 56.2731 310787.0882 13.6174 13.6952 LDB: ============= START OF LOAD BALANCING ============== 71726.4 LDB: ============== END OF LOAD BALANCING =============== 71726.4 LDB: =============== DONE WITH MIGRATION ================ 71726.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71726.8 LDB: Largest compute 121 load 0.037915 is 12.6% of average load 0.300444 LDB: Average compute 0.011389 is 3.8% of average load 0.300444 LDB: TIME 71726.8 LOAD: AVG 0.300444 MAX 0.319636 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71726.8 LOAD: AVG 0.300444 MAX 0.319636 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71726.8 LOAD: AVG 0.300444 MAX 0.318429 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71726.8 LDB: =============== DONE WITH MIGRATION ================ 71726.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49185000 WRITING COORDINATES TO RESTART FILE AT STEP 49185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49185000 -382.23 -12.8128 -104.161 -12.8128 -1000.73 -19.5469 -104.161 -19.5469 197.985 GPRESSURE: 49185000 -340.906 83.5415 -24.4872 -38.4466 -839.206 -206.563 133.795 172.098 29.8663 PRESSAVG: 49185000 -9.73948 11.6549 -15.8872 11.6549 -30.3691 14.9862 -15.8872 14.9862 -1.69859 GPRESSAVG: 49185000 -9.66739 12.2761 -17.4756 12.8954 -29.2853 15.7939 -15.5293 14.5769 -0.0384319 TIMING: 49185000 CPU: 71728.9, 0.00881609/step Wall: 71728.9, 0.00881609/step, 1.99587 hours remaining, 3769.523438 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: 49185000 1905.9671 10362.7111 6897.4391 84.9287 -67390.6645 -798.1334 0.0000 0.0000 21961.5879 -26976.1640 310.3503 -48937.7519 -26801.5274 310.7168 -394.9909 -383.4154 312611.5279 -13.9357 -12.9970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49185000 PRESSURE: 49185500 574.023 265.122 134.841 265.122 -48.9242 338.004 134.841 338.004 436.055 GPRESSURE: 49185500 507.491 97.72 85.2347 296.1 105.877 271.674 277.755 97.0594 379.307 PRESSAVG: 49185500 2.85892 58.3781 33.961 58.3781 -25.8921 -36.0334 33.961 -36.0334 -6.69534 GPRESSAVG: 49185500 2.22907 54.9643 34.9733 60.531 -26.2255 -35.9908 33.3644 -32.9108 -6.53896 TIMING: 49185500 CPU: 71733.3, 0.00881875/step Wall: 71733.3, 0.00881875/step, 1.99524 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49185500 1850.4374 10206.6076 6873.6636 90.9369 -67990.3061 -386.2063 0.0000 0.0000 22042.2169 -27312.6501 311.4897 -49354.8670 -27128.5935 311.0104 320.3846 330.8916 310875.6245 -9.9095 -10.1785 PRESSURE: 49186000 -33.3826 12.3396 211.83 12.3396 371.686 -10.6602 211.83 -10.6602 -416.249 GPRESSURE: 49186000 79.9202 -190.209 325.474 -92.0967 237.734 -131.689 230.646 138.783 -348.892 PRESSAVG: 49186000 79.229 36.7064 -45.0504 36.7064 26.9328 -3.32203 -45.0504 -3.32203 -9.37967 GPRESSAVG: 49186000 79.3778 37.9269 -43.6967 37.0811 26.7494 -3.17194 -45.1741 -3.41479 -6.82853 TIMING: 49186000 CPU: 71737.7, 0.00885435/step Wall: 71737.7, 0.00885435/step, 2.00207 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49186000 1898.8394 10446.3480 6831.4950 89.8862 -67822.1611 -637.0024 0.0000 0.0000 21678.4882 -27514.1067 306.3497 -49192.5948 -27339.0968 308.9764 -25.9820 -10.4124 309878.4962 32.2607 33.0996 LDB: ============= START OF LOAD BALANCING ============== 71740.5 LDB: ============== END OF LOAD BALANCING =============== 71740.5 LDB: =============== DONE WITH MIGRATION ================ 71740.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71740.9 LDB: Largest compute 2547 load 0.040686 is 13.6% of average load 0.299723 LDB: Average compute 0.011367 is 3.8% of average load 0.299723 LDB: TIME 71740.9 LOAD: AVG 0.299723 MAX 0.321244 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71740.9 LOAD: AVG 0.299723 MAX 0.321244 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71740.9 LOAD: AVG 0.299723 MAX 0.316452 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71740.9 LDB: =============== DONE WITH MIGRATION ================ 71740.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49186500 -183.997 204.394 -265.269 204.394 -362.4 -404.466 -265.269 -404.466 -353.318 GPRESSURE: 49186500 -69.7323 314.91 -346.153 -19.7498 -315.831 -297.304 -98.3158 -388.453 -418.84 PRESSAVG: 49186500 76.2709 53.7309 2.59796 53.7309 -48.5214 -59.0037 2.59796 -59.0037 -8.28365 GPRESSAVG: 49186500 76.2567 51.9735 3.50257 53.4551 -47.7064 -59.5979 1.53304 -59.715 -9.89141 TIMING: 49186500 CPU: 71742.1, 0.00883778/step Wall: 71742.1, 0.00883778/step, 1.99709 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49186500 1833.2970 10112.4651 6906.3150 74.2681 -67648.5904 -725.4404 0.0000 0.0000 21914.1609 -27533.5247 309.6801 -49447.6856 -27366.3389 308.7956 -299.9052 -268.1343 310876.9221 6.4886 6.2196 PRESSURE: 49187000 424.966 -309.165 260.676 -309.165 -327.662 -137.176 260.676 -137.176 -40.7354 GPRESSURE: 49187000 336.194 -313.989 215.163 -279.682 -249.35 -162.513 227.124 -39.6184 56.0792 PRESSAVG: 49187000 38.3099 -19.6939 33.8519 -19.6939 -10.5274 -40.4982 33.8519 -40.4982 4.43255 GPRESSAVG: 49187000 39.8247 -18.1954 32.157 -17.8942 -9.62769 -39.5018 34.1638 -38.5436 3.57811 TIMING: 49187000 CPU: 71746.5, 0.008807/step Wall: 71746.5, 0.008807/step, 1.98891 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49187000 1836.0013 10357.7310 6863.8050 92.4691 -67456.0326 -727.0273 0.0000 0.0000 21829.7536 -27203.2999 308.4873 -49033.0535 -27033.9041 309.5307 18.8561 47.6411 309887.7712 10.7383 11.2584 PRESSURE: 49187500 155.142 -295.025 202.388 -295.025 637.535 -53.3508 202.388 -53.3508 -362.93 GPRESSURE: 49187500 224.396 -254.732 149.76 -181.206 566.621 -57.4349 152.192 -51.1535 -287.705 PRESSAVG: 49187500 26.4035 -14.1839 -45.1423 -14.1839 -19.4913 47.8091 -45.1423 47.8091 6.15475 GPRESSAVG: 49187500 27.5588 -13.9286 -44.7796 -14.8333 -18.784 49.0694 -44.0025 46.2988 4.3623 TIMING: 49187500 CPU: 71751, 0.00883524/step Wall: 71751, 0.00883524/step, 1.99407 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49187500 1859.7861 10327.4686 6854.6044 91.8520 -67859.4862 -635.3059 0.0000 0.0000 21702.1956 -27658.8853 306.6847 -49361.0809 -27490.3385 309.6347 143.2488 167.7707 309678.5901 4.3557 4.3791 LDB: ============= START OF LOAD BALANCING ============== 71754.7 LDB: ============== END OF LOAD BALANCING =============== 71754.7 LDB: =============== DONE WITH MIGRATION ================ 71754.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71755 LDB: Largest compute 121 load 0.039382 is 13.1% of average load 0.300192 LDB: Average compute 0.011367 is 3.8% of average load 0.300192 LDB: TIME 71755 LOAD: AVG 0.300192 MAX 0.323234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71755 LOAD: AVG 0.300192 MAX 0.323234 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71755 LOAD: AVG 0.300192 MAX 0.318199 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71755 LDB: =============== DONE WITH MIGRATION ================ 71755 Info: useSync: 1 useProxySync: 0 PRESSURE: 49188000 -104.746 72.7168 -92.2723 72.7168 -451.968 -395.949 -92.2723 -395.949 48.8687 GPRESSURE: 49188000 -262.715 -52.7212 -108.274 -67.9347 -328.455 -303.857 -242.015 -274.581 147.762 PRESSAVG: 49188000 7.15848 -16.511 -29.8763 -16.511 -57.5196 46.3045 -29.8763 46.3045 -55.3921 GPRESSAVG: 49188000 7.82746 -15.1302 -29.977 -16.9353 -57.6485 45.1759 -29.4318 45.7481 -54.6367 TIMING: 49188000 CPU: 71755.4, 0.00886309/step Wall: 71755.4, 0.00886309/step, 1.99912 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49188000 1868.8650 10374.1834 6823.8005 78.3551 -67398.3397 -879.8600 0.0000 0.0000 21736.4537 -27396.5420 307.1688 -49132.9957 -27226.5014 308.9481 -169.2816 -147.8025 311600.6318 -35.2511 -34.8193 PRESSURE: 49188500 -319.309 22.1441 285.715 22.1441 363.323 -128.005 285.715 -128.005 268.551 GPRESSURE: 49188500 -321.519 109.111 154.793 143.146 378.037 -57.7124 180.241 -152.892 298.951 PRESSAVG: 49188500 -1.13623 36.3978 36.9549 36.3978 -35.4741 48.0184 36.9549 48.0184 0.495952 GPRESSAVG: 49188500 -0.94271 37.6433 37.2012 35.1258 -35.5626 48.7479 35.8931 50.0817 -0.375391 TIMING: 49188500 CPU: 71759.8, 0.00880622/step Wall: 71759.8, 0.00880622/step, 1.98507 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49188500 1921.3629 10341.8595 6795.3609 87.6757 -67774.0999 -476.0734 0.0000 0.0000 21896.9328 -27206.9814 309.4366 -49103.9143 -27033.3880 309.8926 104.1885 118.4896 310145.0228 -12.0381 -12.2936 PRESSURE: 49189000 98.6485 115.405 -141.679 115.405 -377.752 74.7689 -141.679 74.7689 -590.426 GPRESSURE: 49189000 -59.2522 206.895 -247.946 61.5864 -230.19 14.346 52.8899 192.905 -483.134 PRESSAVG: 49189000 115.834 5.81298 49.1535 5.81298 -71.1288 58.6155 49.1535 58.6155 -13.157 GPRESSAVG: 49189000 116.648 5.80919 48.2278 5.43135 -72.4673 59.0365 50.9995 59.4453 -13.5336 TIMING: 49189000 CPU: 71764.3, 0.00892823/step Wall: 71764.3, 0.00892823/step, 2.01133 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49189000 1884.0282 10402.7340 6824.7403 90.9131 -67782.1068 -748.0345 0.0000 0.0000 22040.5193 -27287.2062 311.4657 -49327.7256 -27120.7615 310.0558 -289.8431 -257.5254 310334.7502 10.5160 10.2157 LDB: ============= START OF LOAD BALANCING ============== 71768.9 LDB: ============== END OF LOAD BALANCING =============== 71768.9 LDB: =============== DONE WITH MIGRATION ================ 71768.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71769.2 LDB: Largest compute 2547 load 0.043637 is 14.5% of average load 0.300577 LDB: Average compute 0.011369 is 3.8% of average load 0.300577 LDB: TIME 71769.2 LOAD: AVG 0.300577 MAX 0.3265 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71769.2 LOAD: AVG 0.300577 MAX 0.3265 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71769.2 LOAD: AVG 0.300577 MAX 0.318387 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71769.2 LDB: =============== DONE WITH MIGRATION ================ 71769.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49189500 -203.63 368.509 -364.336 368.509 -306.509 -144.758 -364.336 -144.758 -202.387 GPRESSURE: 49189500 -209.628 290.243 -374.094 488.468 -274.16 -405.489 -298.092 -109.869 -189.987 PRESSAVG: 49189500 -2.31739 3.97107 62.9126 3.97107 -12.0356 44.2502 62.9126 44.2502 13.3041 GPRESSAVG: 49189500 -1.09054 2.92113 63.3766 4.59309 -12.8579 43.2051 63.3917 45.2873 14.1408 TIMING: 49189500 CPU: 71768.7, 0.00885385/step Wall: 71768.7, 0.00885385/step, 1.99334 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49189500 1896.3897 10295.5574 6894.7733 89.5726 -67820.4033 -696.7122 0.0000 0.0000 21943.1366 -27397.6858 310.0895 -49340.8224 -27238.3619 309.7805 -237.5087 -224.5920 310330.1145 -0.3496 0.0641 WRITING COORDINATES TO DCD FILE AT STEP 49190000 WRITING COORDINATES TO RESTART FILE AT STEP 49190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49190000 388.71 -344.945 130.945 -344.945 -90.2854 100.323 130.945 100.323 314.469 GPRESSURE: 49190000 370.389 -435.779 304.225 -384.321 -115.35 78.1127 -10.4828 -107.529 411.507 PRESSAVG: 49190000 32.349 6.5079 72.7096 6.5079 -35.1754 39.6995 72.7096 39.6995 -23.7825 GPRESSAVG: 49190000 33.4183 5.8532 74.1825 5.5016 -38.5106 41.2738 74.0813 38.9741 -21.9699 TIMING: 49190000 CPU: 71773.1, 0.00881248/step Wall: 71773.1, 0.00881248/step, 1.98281 hours remaining, 3769.523438 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: 49190000 1917.6818 10487.4146 6827.3198 96.0210 -67734.8552 -561.8675 0.0000 0.0000 21780.3639 -27187.9216 307.7893 -48968.2855 -27024.5597 309.8858 204.2980 222.1821 310559.9256 -8.8696 -9.0208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49190000 PRESSURE: 49190500 411.971 -251.329 23.0994 -251.329 -304.679 -58.0369 23.0994 -58.0369 305.539 GPRESSURE: 49190500 364.959 -300.399 -307.842 -143.336 -261.686 -22.999 88.6029 -119.433 361.235 PRESSAVG: 49190500 90.3774 15.4716 32.9475 15.4716 -47.1777 7.80765 32.9475 7.80765 -9.98385 GPRESSAVG: 49190500 88.7821 17.0814 32.4588 14.5799 -47.3809 6.31252 31.6288 7.29198 -9.45919 TIMING: 49190500 CPU: 71777.5, 0.00882287/step Wall: 71777.5, 0.00882287/step, 1.98392 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49190500 1813.6543 10300.7693 6854.8800 96.7904 -67806.8301 -636.8656 0.0000 0.0000 21976.1858 -27401.4159 310.5566 -49377.6017 -27222.7989 310.1943 137.6101 154.8363 311071.5409 11.0720 10.6473 LDB: ============= START OF LOAD BALANCING ============== 71783 LDB: ============== END OF LOAD BALANCING =============== 71783 LDB: =============== DONE WITH MIGRATION ================ 71783 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71783.3 LDB: Largest compute 280 load 0.041450 is 13.9% of average load 0.298967 LDB: Average compute 0.011336 is 3.8% of average load 0.298967 LDB: TIME 71783.3 LOAD: AVG 0.298967 MAX 0.322825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71783.3 LOAD: AVG 0.298967 MAX 0.322825 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71783.3 LOAD: AVG 0.298967 MAX 0.315801 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71783.3 LDB: =============== DONE WITH MIGRATION ================ 71783.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49191000 69.5383 107.548 175.946 107.548 649.506 63.6159 175.946 63.6159 -417.319 GPRESSURE: 49191000 34.5094 128.389 192.067 82.4912 638.751 39.594 342.121 43.7091 -367.574 PRESSAVG: 49191000 -35.1071 -11.8025 77.1756 -11.8025 -5.62326 34.0321 77.1756 34.0321 1.73801 GPRESSAVG: 49191000 -35.7602 -13.3048 76.9292 -11.1562 -3.7502 34.9653 77.3423 33.1051 0.551854 TIMING: 49191000 CPU: 71781.9, 0.00883791/step Wall: 71781.9, 0.00883791/step, 1.98608 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49191000 1901.5119 10362.5243 6791.8651 72.4292 -67936.6046 -524.5997 0.0000 0.0000 21873.0975 -27459.7763 309.0998 -49332.8738 -27290.3863 309.4254 100.5751 101.8956 311210.6122 -12.9975 -12.9862 PRESSURE: 49191500 -98.3608 209.786 293.68 209.786 -33.7336 -463.452 293.68 -463.452 -363.052 GPRESSURE: 49191500 -200.08 157.869 151.504 245.154 -39.696 -500.172 151.671 -349.74 -207.854 PRESSAVG: 49191500 -28.8903 11.5893 33.5317 11.5893 -2.63905 -10.4774 33.5317 -10.4774 18.796 GPRESSAVG: 49191500 -28.9882 9.92979 34.3152 10.2784 -3.01119 -12.538 31.6711 -9.17931 17.8753 TIMING: 49191500 CPU: 71786.3, 0.00880849/step Wall: 71786.3, 0.00880849/step, 1.97824 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49191500 1875.4346 10413.7717 6802.8736 72.1525 -67546.0343 -728.7485 0.0000 0.0000 22048.6007 -27061.9497 311.5799 -49110.5504 -26887.7442 310.3225 -165.0489 -149.2101 313044.0817 -4.2445 -4.7080 PRESSURE: 49192000 -141.319 -141.835 -43.8134 -141.835 -530.612 -231.326 -43.8134 -231.326 125.184 GPRESSURE: 49192000 -16.8181 -279.224 125.138 -112.162 -649.027 -85.4918 -202.373 -269.78 185.487 PRESSAVG: 49192000 42.7117 -8.396 13.1019 -8.396 -67.53 -38.8775 13.1019 -38.8775 -3.42699 GPRESSAVG: 49192000 44.2044 -9.00799 12.9735 -6.18647 -70.7354 -37.9378 13.7499 -40.4405 -2.51092 TIMING: 49192000 CPU: 71790.7, 0.00878224/step Wall: 71790.7, 0.00878224/step, 1.97113 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49192000 1955.2271 10425.9829 6841.2206 86.5201 -67486.3218 -799.6652 0.0000 0.0000 22052.5719 -26924.4645 311.6360 -48977.0364 -26754.5643 311.8019 -182.2490 -160.1194 311043.8211 -9.4151 -9.6806 PRESSURE: 49192500 530.667 -4.33973 92.7881 -4.33973 315.599 714.151 92.7881 714.151 -277.369 GPRESSURE: 49192500 601.265 -5.81857 180.202 -119.597 383.213 677.103 140.875 513.959 -321.106 PRESSAVG: 49192500 80.5198 52.254 69.1216 52.254 -85.877 49.8771 69.1216 49.8771 -9.72108 GPRESSAVG: 49192500 79.3191 51.7082 69.949 52.9362 -84.1866 50.8269 68.5524 49.6548 -8.84176 TIMING: 49192500 CPU: 71795.1, 0.00876719/step Wall: 71795.1, 0.00876719/step, 1.96653 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49192500 1894.9077 10440.7937 6860.4050 75.0904 -67800.3786 -411.2176 0.0000 0.0000 21863.5633 -27076.8361 308.9651 -48940.3994 -26913.3994 310.7689 189.6322 221.1240 310751.0642 -5.0261 -4.5698 LDB: ============= START OF LOAD BALANCING ============== 71797 LDB: ============== END OF LOAD BALANCING =============== 71797 LDB: =============== DONE WITH MIGRATION ================ 71797 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71797.4 LDB: Largest compute 280 load 0.041240 is 13.7% of average load 0.300656 LDB: Average compute 0.011362 is 3.8% of average load 0.300656 LDB: TIME 71797.4 LOAD: AVG 0.300656 MAX 0.322304 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71797.4 LOAD: AVG 0.300656 MAX 0.322304 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71797.4 LOAD: AVG 0.300656 MAX 0.318684 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71797.4 LDB: =============== DONE WITH MIGRATION ================ 71797.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49193000 577.808 64.1731 -151.267 64.1731 140.254 -575.34 -151.267 -575.34 169.375 GPRESSURE: 49193000 389.891 -27.1697 -209.045 -54.1998 244.386 -558.975 115.363 -463.865 273.541 PRESSAVG: 49193000 19.8588 -25.2947 38.3004 -25.2947 -27.5165 1.57465 38.3004 1.57465 -11.5101 GPRESSAVG: 49193000 21.1552 -23.7231 38.8373 -27.2551 -25.4186 1.19585 38.9457 0.161715 -13.9391 TIMING: 49193000 CPU: 71799.5, 0.00881514/step Wall: 71799.5, 0.00881514/step, 1.97606 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49193000 1887.0187 10292.1814 6827.2436 91.2459 -67691.7379 -734.8204 0.0000 0.0000 21941.2027 -27387.6660 310.0622 -49328.8687 -27214.4869 310.1443 295.8121 302.6059 309496.8950 -6.3893 -6.0675 PRESSURE: 49193500 384.307 54.6245 -438.291 54.6245 246.106 -227.915 -438.291 -227.915 -563.2 GPRESSURE: 49193500 353.851 33.8886 -251.869 -20.6542 406.778 -107.448 -411.778 -319.491 -585.442 PRESSAVG: 49193500 -63.3788 3.05639 16.0213 3.05639 49.6877 -9.913 16.0213 -9.913 -0.539566 GPRESSAVG: 49193500 -62.0243 6.87791 18.3924 2.53957 49.4339 -8.974 14.8876 -7.58146 0.409249 TIMING: 49193500 CPU: 71803.9, 0.00885877/step Wall: 71803.9, 0.00885877/step, 1.98461 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49193500 1885.0245 10245.5695 6855.8516 90.8217 -67920.2118 -687.1831 0.0000 0.0000 21952.5543 -27577.5733 310.2226 -49530.1276 -27397.2016 309.4311 22.4043 58.3958 310188.1965 -4.7435 -4.0604 PRESSURE: 49194000 -96.5396 -107.044 11.3311 -107.044 41.0289 210.302 11.3311 210.302 129.425 GPRESSURE: 49194000 -75.2716 -280.054 41.3905 -120.584 91.5778 384.503 136.683 82.943 95.7967 PRESSAVG: 49194000 0.435568 -1.0735 27.7728 -1.0735 3.46932 45.3729 27.7728 45.3729 -21.7652 GPRESSAVG: 49194000 -0.769221 0.598384 26.4398 -0.250068 4.19683 44.2796 26.8625 44.5173 -22.0536 TIMING: 49194000 CPU: 71808.3, 0.00876427/step Wall: 71808.3, 0.00876427/step, 1.96222 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49194000 1872.2059 10295.1308 6819.2360 82.2321 -67748.9667 -609.6313 0.0000 0.0000 21778.9301 -27510.8631 307.7691 -49289.7932 -27335.1287 308.5712 24.6380 37.3677 310992.4494 -5.9534 -6.2087 LDB: ============= START OF LOAD BALANCING ============== 71811.1 LDB: ============== END OF LOAD BALANCING =============== 71811.1 LDB: =============== DONE WITH MIGRATION ================ 71811.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71811.5 LDB: Largest compute 280 load 0.040040 is 13.3% of average load 0.301081 LDB: Average compute 0.011359 is 3.8% of average load 0.301081 LDB: TIME 71811.5 LOAD: AVG 0.301081 MAX 0.326345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71811.5 LOAD: AVG 0.301081 MAX 0.326345 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71811.5 LOAD: AVG 0.301081 MAX 0.318944 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71811.5 LDB: =============== DONE WITH MIGRATION ================ 71811.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49194500 130.463 89.7419 27.2217 89.7419 749.234 -10.2891 27.2217 -10.2891 804.645 GPRESSURE: 49194500 427.572 143.962 55.6869 -78.1145 701.001 -135.062 -138.728 198.17 674.26 PRESSAVG: 49194500 29.4568 -64.9986 45.4277 -64.9986 -24.1211 20.8769 45.4277 20.8769 -32.4917 GPRESSAVG: 49194500 28.1358 -63.1759 44.6475 -67.3736 -24.8965 22.526 45.1573 19.0601 -32.3078 TIMING: 49194500 CPU: 71812.7, 0.00883676/step Wall: 71812.7, 0.00883676/step, 1.97722 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49194500 1894.6896 10365.6493 6808.2410 81.4609 -68053.5265 -427.1136 0.0000 0.0000 21808.6655 -27521.9338 308.1893 -49330.5993 -27360.7263 308.9508 561.4474 600.9445 309144.8330 -9.0520 -9.6895 WRITING COORDINATES TO DCD FILE AT STEP 49195000 WRITING COORDINATES TO RESTART FILE AT STEP 49195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49195000 20.0017 198.176 79.6724 198.176 2.02256 358.424 79.6724 358.424 429.475 GPRESSURE: 49195000 -81.3523 138.173 71.2998 115.251 162.679 234.017 134.317 304.037 407.232 PRESSAVG: 49195000 -10.168 -13.2154 -41.4611 -13.2154 0.148162 22.876 -41.4611 22.876 27.2643 GPRESSAVG: 49195000 -11.4871 -13.7972 -42.4015 -14.8157 0.862698 22.8265 -40.6556 25.3954 25.8934 TIMING: 49195000 CPU: 71817.2, 0.00885251/step Wall: 71817.2, 0.00885251/step, 1.97952 hours remaining, 3769.523438 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: 49195000 1804.1817 10364.0074 6871.7478 96.7962 -67806.5209 -538.5706 0.0000 0.0000 21885.1449 -27323.2134 309.2700 -49208.3583 -27153.5120 309.3706 150.4997 162.8526 310652.1719 5.7481 5.0897 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49195000 PRESSURE: 49195500 516.089 -348.812 -32.8406 -348.812 381.474 -55.4595 -32.8406 -55.4595 721.237 GPRESSURE: 49195500 536.976 -227.058 -89.5791 -351.426 402.497 82.8772 33.0932 73.0377 724.201 PRESSAVG: 49195500 -15.2315 7.11606 -58.4138 7.11606 44.7531 16.6961 -58.4138 16.6961 -34.6744 GPRESSAVG: 49195500 -14.934 7.6589 -58.0883 8.90916 46.3324 15.8796 -59.6137 15.2853 -34.6638 TIMING: 49195500 CPU: 71821.6, 0.00879572/step Wall: 71821.6, 0.00879572/step, 1.9656 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49195500 1827.0909 10351.6397 6831.3599 81.5065 -68032.0142 -394.5527 0.0000 0.0000 21714.2329 -27620.7370 306.8548 -49334.9699 -27444.7081 308.6615 539.5999 554.5581 311262.5869 -1.7176 -1.0885 LDB: ============= START OF LOAD BALANCING ============== 71825.3 LDB: ============== END OF LOAD BALANCING =============== 71825.3 LDB: =============== DONE WITH MIGRATION ================ 71825.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71825.6 LDB: Largest compute 122 load 0.039907 is 13.3% of average load 0.300525 LDB: Average compute 0.011383 is 3.8% of average load 0.300525 LDB: TIME 71825.6 LOAD: AVG 0.300525 MAX 0.321919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71825.6 LOAD: AVG 0.300525 MAX 0.321919 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71825.6 LOAD: AVG 0.300525 MAX 0.31657 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71825.6 LDB: =============== DONE WITH MIGRATION ================ 71825.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49196000 -607.264 166.334 222.941 166.334 11.0149 39.8688 222.941 39.8688 -569.376 GPRESSURE: 49196000 -509.97 227.816 103.171 78.1718 19.6342 -58.1004 177.004 -19.5371 -605.377 PRESSAVG: 49196000 8.17569 -3.25084 40.9871 -3.25084 -22.1563 36.5703 40.9871 36.5703 -18.0016 GPRESSAVG: 49196000 7.85215 -6.45813 40.4648 -3.16514 -23.272 37.9983 42.2118 36.4348 -17.5777 TIMING: 49196000 CPU: 71826, 0.00882368/step Wall: 71826, 0.00882368/step, 1.97062 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49196000 1848.7807 10237.9293 6801.2944 84.7804 -67612.1303 -651.3773 0.0000 0.0000 21746.7787 -27543.9441 307.3147 -49290.7228 -27372.2016 308.0488 -388.5418 -365.2377 312172.0890 -10.6607 -10.9992 PRESSURE: 49196500 -27.4849 -171.08 -54.1943 -171.08 -487.743 -79.1943 -54.1943 -79.1943 -244.46 GPRESSURE: 49196500 33.1477 -100.945 -68.6385 -113.932 -441.466 12.5542 -68.4634 -107.984 -317.018 PRESSAVG: 49196500 7.67668 7.14586 19.6799 7.14586 -22.6899 -24.9758 19.6799 -24.9758 -28.5909 GPRESSAVG: 49196500 7.35718 7.00556 20.3739 8.3802 -21.294 -23.7983 20.7194 -24.9835 -29.0793 TIMING: 49196500 CPU: 71830.4, 0.00882099/step Wall: 71830.4, 0.00882099/step, 1.9688 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49196500 1865.1793 10223.1545 6818.0589 80.5093 -67805.6341 -597.8642 0.0000 0.0000 22015.4795 -27401.1168 311.1119 -49416.5963 -27224.1913 309.3309 -253.2295 -241.7785 311588.0295 -14.5347 -14.3387 PRESSURE: 49197000 99.4477 -120.814 -20.4907 -120.814 28.3831 -223.054 -20.4907 -223.054 -159.542 GPRESSURE: 49197000 78.2099 15.1041 -64.0021 -134.619 9.2358 -216.254 17.6923 -296.268 47.7889 PRESSAVG: 49197000 29.9007 53.611 -2.7774 53.611 40.3496 -54.6472 -2.7774 -54.6472 1.63823 GPRESSAVG: 49197000 29.7763 53.6169 -4.64282 53.9096 39.684 -55.8712 -2.6332 -53.9152 2.07462 TIMING: 49197000 CPU: 71834.8, 0.00882137/step Wall: 71834.8, 0.00882137/step, 1.96766 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49197000 1843.1696 10338.1665 6834.8936 78.6508 -67770.8936 -609.5135 0.0000 0.0000 21668.1020 -27617.4247 306.2029 -49285.5267 -27453.3532 308.7766 -10.5703 45.0782 309991.3221 23.9628 23.8449 LDB: ============= START OF LOAD BALANCING ============== 71839.4 LDB: ============== END OF LOAD BALANCING =============== 71839.4 LDB: =============== DONE WITH MIGRATION ================ 71839.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71839.8 LDB: Largest compute 124 load 0.040197 is 13.3% of average load 0.301548 LDB: Average compute 0.011402 is 3.8% of average load 0.301548 LDB: TIME 71839.8 LOAD: AVG 0.301548 MAX 0.325287 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71839.8 LOAD: AVG 0.301548 MAX 0.325287 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71839.8 LOAD: AVG 0.301548 MAX 0.317647 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71839.8 LDB: =============== DONE WITH MIGRATION ================ 71839.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49197500 351.467 -101.777 91.5318 -101.777 -84.7824 -63.4785 91.5318 -63.4785 441.695 GPRESSURE: 49197500 437.411 63.7999 -67.5001 44.2284 -131.697 -26.2799 321.273 -208.869 443.183 PRESSAVG: 49197500 19.487 58.4524 -82.0623 58.4524 -30.4622 -24.1458 -82.0623 -24.1458 21.2141 GPRESSAVG: 49197500 21.7431 59.3673 -81.187 57.9001 -29.8181 -24.1528 -81.4689 -22.9693 20.6918 TIMING: 49197500 CPU: 71839.2, 0.0089055/step Wall: 71839.2, 0.0089055/step, 1.98519 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49197500 1840.2648 10491.9661 6809.6899 96.9746 -67591.3618 -780.2237 0.0000 0.0000 21645.0104 -27487.6797 305.8766 -49132.6901 -27319.7055 307.9153 236.1267 249.6324 310449.3576 3.4130 4.2056 PRESSURE: 49198000 -177.056 -487.656 -125.376 -487.656 -116.003 381.057 -125.376 381.057 300.095 GPRESSURE: 49198000 -195.573 -416.985 -186.7 -616.355 -97.5455 231.892 53.211 301.949 344.45 PRESSAVG: 49198000 3.67224 6.07706 3.11556 6.07706 -10.545 1.32455 3.11556 1.32455 -42.5714 GPRESSAVG: 49198000 4.83513 5.67947 4.66523 5.22149 -8.50493 1.87161 4.11493 1.5989 -44.8075 TIMING: 49198000 CPU: 71843.6, 0.00881827/step Wall: 71843.6, 0.00881828/step, 1.96452 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49198000 1899.0102 10390.1550 6859.4411 82.6557 -67592.9195 -741.3436 0.0000 0.0000 21891.7760 -27211.2250 309.3637 -49103.0011 -27046.9300 309.3494 2.3455 17.1104 309611.1019 -16.4814 -16.1591 PRESSURE: 49198500 -279.737 -222.46 192.878 -222.46 -248.033 74.7471 192.878 74.7471 -417.225 GPRESSURE: 49198500 -344.707 -204.967 26.098 -95.4009 -231.564 -7.54151 272.919 -30.8744 -352.442 PRESSAVG: 49198500 37.7032 39.9595 14.0962 39.9595 -14.9798 -16.6981 14.0962 -16.6981 -2.11597 GPRESSAVG: 49198500 37.8315 37.8203 14.0941 40.3776 -15.0666 -16.634 14.5527 -17.954 -1.8851 TIMING: 49198500 CPU: 71848.1, 0.00888146/step Wall: 71848.1, 0.00888146/step, 1.97736 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49198500 1877.6889 10321.5241 6800.2253 80.4335 -67773.9336 -720.4861 0.0000 0.0000 21914.6646 -27499.8833 309.6872 -49414.5479 -27331.9316 308.9226 -314.9985 -309.5711 309697.2328 6.8691 6.9599 LDB: ============= START OF LOAD BALANCING ============== 71853.6 LDB: ============== END OF LOAD BALANCING =============== 71853.6 LDB: =============== DONE WITH MIGRATION ================ 71853.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71853.9 LDB: Largest compute 2450 load 0.040138 is 13.4% of average load 0.300156 LDB: Average compute 0.011405 is 3.8% of average load 0.300156 LDB: TIME 71853.9 LOAD: AVG 0.300156 MAX 0.318506 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71853.9 LOAD: AVG 0.300156 MAX 0.318506 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71853.9 LOAD: AVG 0.300156 MAX 0.317487 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71853.9 LDB: =============== DONE WITH MIGRATION ================ 71853.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49199000 983.677 -28.884 -93.9451 -28.884 -425.14 237.22 -93.9451 237.22 176.663 GPRESSURE: 49199000 834.719 -257.83 -83.9393 -9.91038 -291.374 330.31 30.0069 93.5693 301.133 PRESSAVG: 49199000 -11.0404 79.7093 12.1144 79.7093 -19.3798 -45.827 12.1144 -45.827 17.8106 GPRESSAVG: 49199000 -10.2889 78.8296 13.3044 79.6821 -18.0167 -46.5839 9.86374 -44.6345 18.2348 TIMING: 49199000 CPU: 71852.5, 0.00886862/step Wall: 71852.5, 0.00886862/step, 1.97327 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49199000 1841.5362 10310.8632 6873.1644 84.6395 -67888.7710 -535.3932 0.0000 0.0000 21837.5208 -27476.4400 308.5970 -49313.9608 -27307.7536 308.8886 245.0666 281.4927 309648.2510 -4.2032 -3.3569 PRESSURE: 49199500 -121.297 -439.337 -106.161 -439.337 364.954 204.661 -106.161 204.661 329.704 GPRESSURE: 49199500 25.2158 -373.914 -185 -373.716 367.678 219.101 25.6416 385.95 223.106 PRESSAVG: 49199500 -47.5228 79.6675 -5.16513 79.6675 72.1143 30.1109 -5.16513 30.1109 -5.60825 GPRESSAVG: 49199500 -47.0701 81.5716 -3.76225 82.3521 70.1625 30.5744 -5.75817 31.0141 -5.50246 TIMING: 49199500 CPU: 71857, 0.00889583/step Wall: 71857, 0.00889583/step, 1.97809 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49199500 1877.9493 10363.1295 6881.4082 83.9856 -67615.0390 -630.4475 0.0000 0.0000 21845.8940 -27193.1199 308.7154 -49039.0139 -27028.2435 310.4877 191.1204 205.3332 309060.7303 6.3277 5.8633 WRITING COORDINATES TO DCD FILE AT STEP 49200000 WRITING COORDINATES TO RESTART FILE AT STEP 49200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49200000 -201.358 220.739 5.76464 220.739 163.63 -172.132 5.76464 -172.132 -77.9138 GPRESSURE: 49200000 -161.665 239.973 218.559 242.154 72.3316 -349.907 295.381 -18.926 -12.0247 PRESSAVG: 49200000 -5.65494 4.92514 21.3252 4.92514 6.53377 -125.132 21.3252 -125.132 3.68146 GPRESSAVG: 49200000 -2.49225 6.1953 21.0011 6.04351 5.30881 -123.322 21.2071 -126.908 4.31124 TIMING: 49200000 CPU: 71861.4, 0.00886344/step Wall: 71861.4, 0.00886344/step, 1.96965 hours remaining, 3769.523438 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: 49200000 1859.6141 10323.5685 6876.8305 80.5410 -67965.6819 -652.2500 0.0000 0.0000 21981.0473 -27496.3305 310.6253 -49477.3778 -27328.8804 310.1264 -38.5472 -33.7860 310042.7746 1.5201 2.3759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49200000 PRESSURE: 49200500 59.747 334.608 25.7588 334.608 263.808 -377.018 25.7588 -377.018 -23.3708 GPRESSURE: 49200500 59.2334 63.8925 41.3077 167.879 233.333 -411.478 80.8077 -224.117 13.283 PRESSAVG: 49200500 60.5184 -0.868555 21.7279 -0.868555 -33.8072 -54.4518 21.7279 -54.4518 2.97966 GPRESSAVG: 49200500 58.0642 -1.99735 21.5896 0.761132 -32.1047 -53.6657 20.3362 -54.6178 3.12252 TIMING: 49200500 CPU: 71865.8, 0.00883367/step Wall: 71865.8, 0.00883367/step, 1.96181 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49200500 1829.7106 10386.8470 6790.5969 84.7657 -67694.6064 -695.0851 0.0000 0.0000 21885.9886 -27411.7826 309.2820 -49297.7712 -27247.2323 309.3779 100.0613 101.9497 310989.6412 9.8970 9.6940 LDB: ============= START OF LOAD BALANCING ============== 71867.8 LDB: ============== END OF LOAD BALANCING =============== 71867.8 LDB: =============== DONE WITH MIGRATION ================ 71867.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71868.1 LDB: Largest compute 122 load 0.040856 is 13.6% of average load 0.300192 LDB: Average compute 0.011379 is 3.8% of average load 0.300192 LDB: TIME 71868.1 LOAD: AVG 0.300192 MAX 0.32012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71868.1 LOAD: AVG 0.300192 MAX 0.32012 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71868.1 LOAD: AVG 0.300192 MAX 0.318144 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71868.1 LDB: =============== DONE WITH MIGRATION ================ 71868.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49201000 -203.974 29.3505 -80.9912 29.3505 12.6294 199.903 -80.9912 199.903 -893.659 GPRESSURE: 49201000 -99.8916 116.014 -208.876 -184.884 -264.336 171.459 67.6694 229.256 -696.422 PRESSAVG: 49201000 23.533 9.26415 -31.6141 9.26415 38.4973 -31.097 -31.6141 -31.097 23.3709 GPRESSAVG: 49201000 24.3112 10.8906 -32.6567 8.02337 37.4636 -30.2584 -31.9675 -30.6193 22.0849 TIMING: 49201000 CPU: 71870.2, 0.00882592/step Wall: 71870.2, 0.00882592/step, 1.95886 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49201000 1863.2882 10279.4961 6830.3886 79.6520 -67696.1238 -733.2479 0.0000 0.0000 22029.3857 -27347.1611 311.3084 -49376.5468 -27170.3991 310.6597 -361.6679 -353.5497 310404.2402 28.4671 27.9532 PRESSURE: 49201500 -335.586 560.021 158.991 560.021 -217.24 172.793 158.991 172.793 -447.099 GPRESSURE: 49201500 -468.385 575.73 223.602 337.373 -120.108 124.986 84.5122 133.704 -383.076 PRESSAVG: 49201500 38.6894 49.703 34.6011 49.703 -34.6036 -9.29824 34.6011 -9.29824 -30.0827 GPRESSAVG: 49201500 38.6057 48.8341 34.9441 50.4941 -32.5185 -10.4279 35.6224 -10.6417 -30.4581 TIMING: 49201500 CPU: 71874.6, 0.00882885/step Wall: 71874.6, 0.00882885/step, 1.95829 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49201500 1881.5084 10251.9403 6851.5178 82.2838 -67821.7913 -626.1693 0.0000 0.0000 22036.4298 -27344.2806 311.4079 -49380.7103 -27173.0939 309.6611 -333.3085 -323.8567 310424.4758 -8.6657 -8.1236 PRESSURE: 49202000 -617.369 38.4313 -352.982 38.4313 -409.807 10.6453 -352.982 10.6453 255.889 GPRESSURE: 49202000 -684.853 110.244 -461.518 -94.924 -251.177 45.3171 -262.371 -108.564 178.11 PRESSAVG: 49202000 -30.9423 9.78715 -36.3972 9.78715 27.7335 31.8929 -36.3972 31.8929 12.4863 GPRESSAVG: 49202000 -30.715 9.5658 -36.2685 10.474 30.3528 32.3862 -36.5594 31.4807 12.0284 TIMING: 49202000 CPU: 71879.1, 0.00888812/step Wall: 71879.1, 0.00888812/step, 1.9702 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49202000 1880.8713 10322.1751 6857.9295 79.9106 -67484.6041 -918.5686 0.0000 0.0000 22032.6531 -27229.6332 311.3545 -49262.2863 -27055.0467 311.0116 -257.0958 -252.6402 311683.9015 3.0925 3.8887 LDB: ============= START OF LOAD BALANCING ============== 71881.9 LDB: ============== END OF LOAD BALANCING =============== 71881.9 LDB: =============== DONE WITH MIGRATION ================ 71881.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71882.3 LDB: Largest compute 2450 load 0.040653 is 13.5% of average load 0.300163 LDB: Average compute 0.011381 is 3.8% of average load 0.300163 LDB: TIME 71882.3 LOAD: AVG 0.300163 MAX 0.323611 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71882.3 LOAD: AVG 0.300163 MAX 0.323611 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71882.3 LOAD: AVG 0.300163 MAX 0.315797 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71882.3 LDB: =============== DONE WITH MIGRATION ================ 71882.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49202500 -230.172 -16.5784 -105.543 -16.5784 18.7506 273.821 -105.543 273.821 304.698 GPRESSURE: 49202500 -217.032 59.5766 80.3894 -77.0833 129.903 326.801 -218.147 34.9082 269.059 PRESSAVG: 49202500 13.9 14.8239 -64.3344 14.8239 33.3806 35.6665 -64.3344 35.6665 17.6919 GPRESSAVG: 49202500 14.9082 15.8868 -64.3248 14.5607 34.0772 35.3659 -63.9109 36.0247 16.8538 TIMING: 49202500 CPU: 71883.5, 0.0089058/step Wall: 71883.5, 0.0089058/step, 1.97288 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49202500 1888.3655 10483.6103 6858.2462 79.1978 -67802.0745 -593.2738 0.0000 0.0000 21929.9017 -27156.0266 309.9025 -49085.9283 -26995.4610 310.4540 31.0924 60.6433 310245.2752 21.6575 21.9464 PRESSURE: 49203000 -384.91 173.417 -16.5768 173.417 185.756 354.202 -16.5768 354.202 61.7329 GPRESSURE: 49203000 -287.162 174.705 15.0522 120.973 289.337 399.669 -58.7155 309.047 -61.0405 PRESSAVG: 49203000 71.1841 -14.5552 -28.0446 -14.5552 5.87168 15.3427 -28.0446 15.3427 4.68124 GPRESSAVG: 49203000 69.7279 -15.9598 -27.1134 -15.1092 6.72409 15.2066 -27.1249 16.6754 5.51187 TIMING: 49203000 CPU: 71887.9, 0.00879527/step Wall: 71887.9, 0.00879527/step, 1.94717 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49203000 1898.6829 10380.1895 6830.3233 80.4396 -67657.7306 -820.4253 0.0000 0.0000 21873.7115 -27414.8090 309.1085 -49288.5205 -27244.5730 311.0645 -45.8073 -19.6221 310365.5926 27.2457 27.3213 PRESSURE: 49203500 34.7248 163.345 294.973 163.345 -9.50245 50.1253 294.973 50.1253 -458.882 GPRESSURE: 49203500 102.07 61.2618 207.888 117.004 -138 14.6047 32.9444 -125.82 -327.092 PRESSAVG: 49203500 17.1169 23.3449 23.9784 23.3449 29.9969 4.47999 23.9784 4.47999 -15.534 GPRESSAVG: 49203500 17.5994 20.2857 22.6759 25.3841 28.6699 3.08621 23.6802 2.46852 -15.1314 TIMING: 49203500 CPU: 71892.4, 0.0088149/step Wall: 71892.4, 0.0088149/step, 1.9503 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49203500 1874.2969 10179.3998 6755.9220 87.5887 -68000.1042 -582.5270 0.0000 0.0000 21843.4402 -27841.9835 308.6807 -49685.4238 -27664.5459 307.6665 -144.5530 -121.0074 309297.4435 10.5266 10.3793 LDB: ============= START OF LOAD BALANCING ============== 71896.1 LDB: ============== END OF LOAD BALANCING =============== 71896.1 LDB: =============== DONE WITH MIGRATION ================ 71896.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71896.4 LDB: Largest compute 280 load 0.040628 is 13.5% of average load 0.301724 LDB: Average compute 0.011416 is 3.8% of average load 0.301724 LDB: TIME 71896.4 LOAD: AVG 0.301724 MAX 0.334471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71896.4 LOAD: AVG 0.301724 MAX 0.334471 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71896.4 LOAD: AVG 0.301724 MAX 0.319051 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71896.4 LDB: =============== DONE WITH MIGRATION ================ 71896.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49204000 -300.668 339.114 18.3552 339.114 -603.502 374.018 18.3552 374.018 -762.119 GPRESSURE: 49204000 -185.492 301.08 25.4475 528.256 -656.198 344.745 141.915 251.499 -777.211 PRESSAVG: 49204000 50.4464 39.9916 27.6716 39.9916 -20.3289 -11.166 27.6716 -11.166 18.8414 GPRESSAVG: 49204000 51.1427 40.5325 26.6075 43.4628 -20.8363 -12.0255 31.1722 -8.85632 19.4902 TIMING: 49204000 CPU: 71896.8, 0.00893093/step Wall: 71896.8, 0.00893093/step, 1.97473 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49204000 1918.2950 10274.0232 6860.5880 91.4616 -67970.6281 -759.3508 0.0000 0.0000 21840.1953 -27745.4158 308.6348 -49585.6111 -27572.9622 307.8061 -555.4298 -539.6336 310012.8469 16.3196 16.5989 PRESSURE: 49204500 601.483 294.379 157.315 294.379 390.049 121.749 157.315 121.749 -545.291 GPRESSURE: 49204500 708.947 113.978 74.2052 62.6565 387.266 110.109 93.4514 53.189 -624.043 PRESSAVG: 49204500 43.5828 88.3139 -76.9511 88.3139 -14.6517 24.3426 -76.9511 24.3426 -11.2383 GPRESSAVG: 49204500 43.2211 88.9286 -75.6898 86.5221 -14.9022 24.349 -76.8545 25.4182 -13.3243 TIMING: 49204500 CPU: 71901.3, 0.00886956/step Wall: 71901.3, 0.00886956/step, 1.95993 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49204500 1891.9019 10374.4117 6806.3611 82.5246 -67811.4109 -665.8393 0.0000 0.0000 21973.4740 -27348.5769 310.5183 -49322.0510 -27171.1637 309.4988 148.7471 157.3899 309932.1538 5.8976 4.9982 WRITING COORDINATES TO DCD FILE AT STEP 49205000 WRITING COORDINATES TO RESTART FILE AT STEP 49205000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49205000 12.3059 0.844819 245.289 0.844819 30.4831 -162.566 245.289 -162.566 295.225 GPRESSURE: 49205000 142.701 196.79 131.04 69.5815 -38.3991 -110.347 360.38 -29.1238 305.67 PRESSAVG: 49205000 -28.2102 21.3289 13.036 21.3289 32.2071 70.5148 13.036 70.5148 15.2372 GPRESSAVG: 49205000 -26.8202 20.067 13.1346 20.4864 31.211 70.7907 12.2627 70.0416 15.2541 TIMING: 49205000 CPU: 71905.7, 0.00888899/step Wall: 71905.7, 0.00888899/step, 1.96299 hours remaining, 3769.523438 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: 49205000 1884.3319 10289.7190 6891.7256 85.8852 -67761.0622 -683.6038 0.0000 0.0000 22167.8756 -27125.1287 313.2654 -49293.0043 -26948.7472 310.1351 112.6712 136.6572 311319.8745 6.4113 6.5483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49205000 LDB: ============= START OF LOAD BALANCING ============== 71910.3 LDB: ============== END OF LOAD BALANCING =============== 71910.3 LDB: =============== DONE WITH MIGRATION ================ 71910.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71910.7 LDB: Largest compute 280 load 0.039945 is 13.3% of average load 0.299316 LDB: Average compute 0.011381 is 3.8% of average load 0.299316 LDB: TIME 71910.7 LOAD: AVG 0.299316 MAX 0.319686 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71910.7 LOAD: AVG 0.299316 MAX 0.319686 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71910.7 LOAD: AVG 0.299316 MAX 0.316797 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71910.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 71910.7 PRESSURE: 49205500 -296.79 -496.387 230.886 -496.387 680.627 -412.704 230.886 -412.704 438.094 GPRESSURE: 49205500 -150.217 -368.91 123.923 -556.077 547.599 -298.721 199.146 -306.472 497.962 PRESSAVG: 49205500 -70.2553 72.9979 9.05793 72.9979 47.2649 43.25 9.05793 43.25 15.1436 GPRESSAVG: 49205500 -71.5884 75.9797 9.34865 71.0452 47.2203 44.1359 9.8633 43.1369 15.896 TIMING: 49205500 CPU: 71910.1, 0.00888496/step Wall: 71910.1, 0.00888496/step, 1.96086 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49205500 1882.9092 10466.1251 6775.2613 87.1389 -67731.8503 -605.0661 0.0000 0.0000 21876.5162 -27248.9657 309.1481 -49125.4819 -27078.6555 311.4953 273.9766 298.4479 310470.9694 -2.6156 -2.8240 PRESSURE: 49206000 65.2899 37.9592 -486.145 37.9592 278.351 256.551 -486.145 256.551 670.318 GPRESSURE: 49206000 243.616 -44.1265 -369.693 0.784736 206.221 368.803 -324.051 322.871 671.385 PRESSAVG: 49206000 -8.78795 117.293 -26.9142 117.293 20.9201 -20.9755 -26.9142 -20.9755 -18.1727 GPRESSAVG: 49206000 -8.51877 116.196 -26.1115 118.017 19.9696 -21.6999 -26.2689 -19.8079 -18.802 TIMING: 49206000 CPU: 71914.6, 0.00883774/step Wall: 71914.6, 0.00883774/step, 1.94921 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49206000 1870.1008 10323.2603 6845.2453 91.1841 -67601.3318 -592.7891 0.0000 0.0000 21795.6720 -27268.6585 308.0056 -49064.3305 -27099.0685 310.5485 337.9863 373.7406 310044.7880 -2.0135 -2.4504 PRESSURE: 49206500 536.253 -232.079 406.301 -232.079 7.71002 -52.9493 406.301 -52.9493 -686.406 GPRESSURE: 49206500 409.207 -375.44 292.503 -28.5076 -15.9066 -49.4969 107.094 -104.788 -456.002 PRESSAVG: 49206500 -60.6136 48.972 22.6603 48.972 46.0288 24.2584 22.6603 24.2584 27.1855 GPRESSAVG: 49206500 -59.6146 47.2927 24.1613 48.5924 46.1146 22.2222 20.3983 24.8201 27.4935 TIMING: 49206500 CPU: 71919, 0.00889835/step Wall: 71919, 0.00889835/step, 1.96135 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49206500 1875.5531 10319.2409 6780.1432 86.0797 -67328.7501 -877.6231 0.0000 0.0000 21997.9474 -27147.4090 310.8641 -49145.3563 -26974.3058 309.7227 -47.4811 -20.9003 309920.0560 4.2002 4.6645 LDB: ============= START OF LOAD BALANCING ============== 71924.5 LDB: ============== END OF LOAD BALANCING =============== 71924.5 LDB: =============== DONE WITH MIGRATION ================ 71924.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71924.8 LDB: Largest compute 280 load 0.041140 is 13.7% of average load 0.300867 LDB: Average compute 0.011386 is 3.8% of average load 0.300867 LDB: TIME 71924.8 LOAD: AVG 0.300867 MAX 0.324307 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71924.8 LOAD: AVG 0.300867 MAX 0.324307 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71924.9 LOAD: AVG 0.300867 MAX 0.316263 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71924.9 LDB: =============== DONE WITH MIGRATION ================ 71924.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49207000 -614.604 -35.3723 -42.2449 -35.3723 223.204 -245.311 -42.2449 -245.311 -405.756 GPRESSURE: 49207000 -462.556 214.345 -63.104 -159.179 116.416 -139.021 64.0933 -510.152 -397.617 PRESSAVG: 49207000 -13.6106 -16.0004 -14.9038 -16.0004 53.254 -37.5364 -14.9038 -37.5364 28.9359 GPRESSAVG: 49207000 -13.6015 -15.0437 -16.0538 -15.7837 53.5704 -36.6848 -15.1785 -38.5045 28.0849 TIMING: 49207000 CPU: 71923.4, 0.00887527/step Wall: 71923.4, 0.00887527/step, 1.95502 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49207000 1843.6371 10349.9190 6831.7708 90.2337 -67485.8111 -835.4382 0.0000 0.0000 21870.3898 -27335.2988 309.0615 -49205.6886 -27166.4094 310.4453 -265.7185 -247.9190 310534.5433 22.8597 22.6846 PRESSURE: 49207500 90.453 10.6112 222.763 10.6112 -30.255 -65.2777 222.763 -65.2777 -46.9437 GPRESSURE: 49207500 1.72839 15.3147 223.424 -29.553 21.7152 -98.1889 157.71 -318.8 38.7276 PRESSAVG: 49207500 -22.1216 42.4942 17.1833 42.4942 75.2059 -15.5078 17.1833 -15.5078 39.7464 GPRESSAVG: 49207500 -24.2365 43.3689 16.0801 43.9856 74.5519 -15.3799 18.4158 -14.8118 38.7342 TIMING: 49207500 CPU: 71927.9, 0.00887831/step Wall: 71927.9, 0.00887831/step, 1.95446 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49207500 1873.7612 10365.5493 6798.6086 90.3539 -67977.3411 -731.7682 0.0000 0.0000 22063.1185 -27517.7177 311.7851 -49580.8362 -27343.3161 310.2551 4.4181 20.7237 309879.8902 30.9436 29.6832 PRESSURE: 49208000 -47.6649 51.7492 -185.383 51.7492 -249.499 108.715 -185.383 108.715 -469.364 GPRESSURE: 49208000 35.5937 -114.293 -161.777 189.713 -355.663 72.6275 -181.053 5.23089 -496.493 PRESSAVG: 49208000 -50.453 3.33226 -45.5761 3.33226 50.6578 -43.7193 -45.5761 -43.7193 1.4238 GPRESSAVG: 49208000 -48.5898 1.93084 -45.6733 5.32584 50.7139 -43.3589 -42.7509 -43.3481 -1.83333 TIMING: 49208000 CPU: 71932.3, 0.00892719/step Wall: 71932.3, 0.00892719/step, 1.96398 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49208000 1886.6051 10335.7825 6827.9144 76.5106 -67732.0354 -782.6601 0.0000 0.0000 21846.2924 -27541.5905 308.7210 -49387.8829 -27366.4693 309.4854 -255.5095 -272.1874 310793.7588 0.5429 0.0969 PRESSURE: 49208500 -311.924 -82.5336 92.7908 -82.5336 535.612 -59.6105 92.7908 -59.6105 -211.069 GPRESSURE: 49208500 -195.548 -184.352 152.501 -66.106 463.79 15.9623 -62.5246 50.6964 -186.802 PRESSAVG: 49208500 -1.77307 -32.0791 -44.3521 -32.0791 -22.4199 18.5503 -44.3521 18.5503 -18.4296 GPRESSAVG: 49208500 -1.44761 -31.211 -45.0087 -31.2392 -23.4057 15.7268 -44.9758 19.0354 -16.7091 TIMING: 49208500 CPU: 71936.8, 0.00891187/step Wall: 71936.8, 0.00891187/step, 1.95937 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49208500 1819.0454 10123.6109 6808.9126 81.4797 -67487.4309 -713.7065 0.0000 0.0000 21886.8563 -27481.2324 309.2942 -49368.0887 -27299.8898 309.4521 4.2063 27.1468 312374.7465 -14.2075 -13.8542 LDB: ============= START OF LOAD BALANCING ============== 71938.7 LDB: ============== END OF LOAD BALANCING =============== 71938.7 LDB: =============== DONE WITH MIGRATION ================ 71938.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71939.1 LDB: Largest compute 280 load 0.038923 is 13.0% of average load 0.300067 LDB: Average compute 0.011352 is 3.8% of average load 0.300067 LDB: TIME 71939.1 LOAD: AVG 0.300067 MAX 0.32573 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71939.1 LOAD: AVG 0.300067 MAX 0.32573 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71939.1 LOAD: AVG 0.300067 MAX 0.317202 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71939.1 LDB: =============== DONE WITH MIGRATION ================ 71939.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49209000 -374.216 -374.414 -169.953 -374.414 -328.214 219.797 -169.953 219.797 -115.15 GPRESSURE: 49209000 -320.857 -365.717 -97.2858 -247.901 -306.05 483.153 -126.899 82.1839 -169.236 PRESSAVG: 49209000 -32.7029 27.8543 -42.7646 27.8543 30.5705 94.0621 -42.7646 94.0621 9.29139 GPRESSAVG: 49209000 -31.9708 26.9094 -41.3849 27.6123 30.0828 94.9167 -44.2791 93.4509 11.8217 TIMING: 49209000 CPU: 71941.2, 0.00886761/step Wall: 71941.2, 0.00886761/step, 1.94841 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49209000 1872.7204 10286.1293 6806.8664 75.8344 -67797.3396 -646.4338 0.0000 0.0000 22069.1211 -27333.1017 311.8699 -49402.2229 -27155.3578 309.7677 -272.5265 -265.3813 310379.3031 2.3863 3.3112 PRESSURE: 49209500 370.112 130.96 -86.4697 130.96 567.569 113.478 -86.4697 113.478 837.553 GPRESSURE: 49209500 465.739 154.965 -310.141 149.101 482.176 63.7587 58.2954 81.9202 823.19 PRESSAVG: 49209500 13.997 -53.4599 -39.1704 -53.4599 -48.2057 92.8158 -39.1704 92.8158 -29.6375 GPRESSAVG: 49209500 11.4334 -54.7464 -38.9131 -52.5628 -45.7849 90.5313 -40.3642 93.7025 -30.6283 TIMING: 49209500 CPU: 71945.7, 0.00889012/step Wall: 71945.7, 0.00889012/step, 1.95212 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49209500 1881.3336 10351.6725 6773.9809 84.3156 -67755.4635 -579.7517 0.0000 0.0000 21966.7495 -27277.1631 310.4232 -49243.9126 -27112.4539 310.9800 591.7449 590.3682 310744.7732 -21.2821 -21.6599 WRITING COORDINATES TO DCD FILE AT STEP 49210000 WRITING COORDINATES TO RESTART FILE AT STEP 49210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49210000 -34.0329 -159.281 -127.295 -159.281 604.732 -353.586 -127.295 -353.586 100.056 GPRESSURE: 49210000 -137.789 -153.489 -176.885 -179.174 818.664 -292.555 -215.55 -251.755 81.3155 PRESSAVG: 49210000 24.5964 5.85047 -83.6104 5.85047 44.8822 45.8513 -83.6104 45.8513 -10.2873 GPRESSAVG: 49210000 24.1186 6.21005 -84.1156 6.73501 45.3808 46.4158 -81.8939 46.9226 -10.1621 TIMING: 49210000 CPU: 71950.1, 0.00892503/step Wall: 71950.1, 0.00892503/step, 1.95855 hours remaining, 3769.523438 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: 49210000 1892.8625 10337.8313 6820.2538 92.1293 -67947.0663 -647.3996 0.0000 0.0000 21966.2234 -27485.1656 310.4158 -49451.3890 -27320.6306 310.7304 223.5850 254.0633 310152.9623 19.7304 19.7791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49210000 LDB: ============= START OF LOAD BALANCING ============== 71953 LDB: ============== END OF LOAD BALANCING =============== 71953 LDB: =============== DONE WITH MIGRATION ================ 71953 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71953.3 LDB: Largest compute 2450 load 0.040224 is 13.3% of average load 0.301351 LDB: Average compute 0.011415 is 3.8% of average load 0.301351 LDB: TIME 71953.3 LOAD: AVG 0.301351 MAX 0.33025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71953.3 LOAD: AVG 0.301351 MAX 0.33025 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71953.3 LOAD: AVG 0.301351 MAX 0.317541 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71953.3 LDB: =============== DONE WITH MIGRATION ================ 71953.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49210500 -461.76 -262.355 -197.466 -262.355 218.376 268.008 -197.466 268.008 -237.88 GPRESSURE: 49210500 -363.381 -154.013 -14.5993 -199.341 187.896 297.737 -259.731 371.547 -258.139 PRESSAVG: 49210500 16.2747 -27.8827 -19.5251 -27.8827 -37.629 -44.7479 -19.5251 -44.7479 -20.8088 GPRESSAVG: 49210500 18.0615 -26.2739 -17.7354 -28.371 -39.9901 -46.6983 -21.1407 -47.6237 -20.4894 TIMING: 49210500 CPU: 71954.6, 0.008915/step Wall: 71954.6, 0.008915/step, 1.95511 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49210500 1899.1087 10478.0590 6835.6376 77.6675 -67872.1211 -666.7065 0.0000 0.0000 21887.8173 -27360.5375 309.3078 -49248.3549 -27188.8384 310.1195 -160.4212 -144.5411 310487.7343 -14.0544 -14.1393 PRESSURE: 49211000 -107.177 -104.027 -415.108 -104.027 192.74 220.621 -415.108 220.621 21.3374 GPRESSURE: 49211000 -3.51878 -210.445 -333.521 -196.032 150.695 270.57 -259.68 295.9 -5.51028 PRESSAVG: 49211000 -24.0569 4.63889 -44.3013 4.63889 19.6202 -22.7481 -44.3013 -22.7481 6.25566 GPRESSAVG: 49211000 -24.4527 4.4707 -43.9411 6.23268 21.2385 -21.3478 -42.8632 -22.8811 4.57803 TIMING: 49211000 CPU: 71959.1, 0.00891942/step Wall: 71959.1, 0.00891942/step, 1.95484 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49211000 1857.3584 10348.9079 6835.8764 85.4088 -67794.7684 -667.9636 0.0000 0.0000 22035.1547 -27300.0258 311.3899 -49335.1805 -27119.8947 310.6818 35.6335 47.2220 310277.5346 0.6063 0.4546 PRESSURE: 49211500 209.469 -724.733 308.161 -724.733 738.929 -300.196 308.161 -300.196 -430.813 GPRESSURE: 49211500 252.84 -409.272 238.728 -848.139 698.663 -299.592 172.906 -169.138 -377.827 PRESSAVG: 49211500 -2.37048 -6.39479 7.34659 -6.39479 26.358 -12.0507 7.34659 -12.0507 -26.2078 GPRESSAVG: 49211500 -2.974 -3.64134 9.32695 -7.09804 26.8407 -10.9508 7.97756 -12.3474 -24.8641 TIMING: 49211500 CPU: 71963.5, 0.00888679/step Wall: 71963.5, 0.00888679/step, 1.94645 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49211500 1853.7716 10348.2542 6758.5828 73.0627 -67676.4537 -553.4302 0.0000 0.0000 21750.6816 -27445.5310 307.3699 -49196.2126 -27268.9214 310.7377 172.5283 191.2253 310477.3483 -0.7401 -0.3325 LDB: ============= START OF LOAD BALANCING ============== 71967.2 LDB: ============== END OF LOAD BALANCING =============== 71967.2 LDB: =============== DONE WITH MIGRATION ================ 71967.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71967.6 LDB: Largest compute 123 load 0.040390 is 13.5% of average load 0.299984 LDB: Average compute 0.011373 is 3.8% of average load 0.299984 LDB: TIME 71967.6 LOAD: AVG 0.299984 MAX 0.32502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71967.6 LOAD: AVG 0.299984 MAX 0.32502 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71967.6 LOAD: AVG 0.299984 MAX 0.317282 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71967.6 LDB: =============== DONE WITH MIGRATION ================ 71967.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49212000 -56.2061 -504.142 142.566 -504.142 431.458 100.12 142.566 100.12 275.631 GPRESSURE: 49212000 117.5 -425.509 180.424 -561.401 371.573 -40.3159 143.87 86.1041 245.612 PRESSAVG: 49212000 23.7708 -20.6616 -8.60612 -20.6616 -49.7127 37.7876 -8.60612 37.7876 -8.2812 GPRESSAVG: 49212000 24.6719 -21.8181 -7.81215 -20.5257 -48.8973 36.9721 -8.9502 35.6892 -10.5145 TIMING: 49212000 CPU: 71968, 0.00890834/step Wall: 71968, 0.00890834/step, 1.94994 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49212000 1790.7114 10417.2846 6819.1632 69.9821 -67576.5559 -748.7853 0.0000 0.0000 21903.9144 -27324.2854 309.5353 -49228.1999 -27146.4326 310.0103 216.9609 244.8949 310394.5841 -11.4077 -11.5800 PRESSURE: 49212500 607.609 441.016 175.157 441.016 230.197 145.25 175.157 145.25 -56.4747 GPRESSURE: 49212500 473.998 164.507 15.2578 363.224 385.675 398.109 115.554 181.45 66.8846 PRESSAVG: 49212500 39.3002 2.15181 6.86399 2.15181 -33.488 76.5781 6.86399 76.5781 -26.8155 GPRESSAVG: 49212500 38.634 1.97099 5.11289 0.998715 -33.8985 75.0937 5.00357 78.1653 -26.4984 TIMING: 49212500 CPU: 71972.4, 0.00881654/step Wall: 71972.4, 0.00881654/step, 1.92862 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49212500 1889.1062 10342.0185 6872.9173 92.9379 -67715.1447 -681.3145 0.0000 0.0000 21901.4178 -27298.0614 309.5000 -49199.4792 -27131.7983 309.8003 260.4439 308.8525 310570.2730 -7.0011 -7.2543 PRESSURE: 49213000 -449.517 -194.941 -453.724 -194.941 190.389 254.199 -453.724 254.199 661.21 GPRESSURE: 49213000 -510.553 -48.1651 -516.134 -111.091 211.567 192.644 -352.009 360.872 744.71 PRESSAVG: 49213000 -22.2637 9.1298 6.42051 9.1298 -15.7353 1.32889 6.42051 1.32889 -7.55956 GPRESSAVG: 49213000 -22.7589 8.50211 6.04684 10.5746 -16.1777 2.61212 6.25799 -0.387301 -8.09733 TIMING: 49213000 CPU: 71976.8, 0.00891334/step Wall: 71976.8, 0.00891334/step, 1.94856 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49213000 1869.0881 10136.4275 6787.9847 85.7585 -67466.4085 -692.7508 0.0000 0.0000 21968.4119 -27311.4887 310.4467 -49279.9006 -27139.6514 310.4451 134.0276 148.5746 310788.5799 -15.1862 -15.6780 LDB: ============= START OF LOAD BALANCING ============== 71981.4 LDB: ============== END OF LOAD BALANCING =============== 71981.4 LDB: =============== DONE WITH MIGRATION ================ 71981.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71981.8 LDB: Largest compute 280 load 0.042838 is 14.2% of average load 0.301267 LDB: Average compute 0.011409 is 3.8% of average load 0.301267 LDB: TIME 71981.8 LOAD: AVG 0.301267 MAX 0.33117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71981.8 LOAD: AVG 0.301267 MAX 0.33117 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71981.8 LOAD: AVG 0.301267 MAX 0.318873 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71981.8 LDB: =============== DONE WITH MIGRATION ================ 71981.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49213500 214.947 -226.239 13.4376 -226.239 -241.433 96.8928 13.4376 96.8928 -189.45 GPRESSURE: 49213500 122.354 -446.866 6.91173 -110.982 -84.9772 221.989 31.1415 23.4012 -167.682 PRESSAVG: 49213500 -23.3328 -26.9128 -88.3874 -26.9128 59.4862 -30.9356 -88.3874 -30.9356 6.45491 GPRESSAVG: 49213500 -23.7401 -25.2142 -89.3552 -28.6885 60.7947 -32.533 -87.2925 -31.6878 4.9828 TIMING: 49213500 CPU: 71981.3, 0.00888323/step Wall: 71981.3, 0.00888323/step, 1.94074 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49213500 1854.2474 10286.8306 6874.6593 96.2290 -67567.7704 -862.1428 0.0000 0.0000 21895.0955 -27422.8514 309.4107 -49317.9470 -27251.2768 309.3191 -71.9790 -43.4351 309972.6642 14.2028 14.0125 PRESSURE: 49214000 454.164 -335.487 -155.55 -335.487 152.245 -228.079 -155.55 -228.079 -13.1523 GPRESSURE: 49214000 329.908 -165.127 -271.389 -458.895 252.486 -180.029 -14.7967 -358.079 44.9466 PRESSAVG: 49214000 -107.426 34.4058 -31.7292 34.4058 113.928 -2.17303 -31.7292 -2.17303 -16.7808 GPRESSAVG: 49214000 -105.639 35.5984 -30.5615 33.6484 113.027 -2.53367 -30.4051 1.93003 -19.9305 TIMING: 49214000 CPU: 71985.7, 0.00881257/step Wall: 71985.7, 0.00881257/step, 1.92408 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49214000 1836.0189 10276.1227 6786.4435 88.0719 -67530.6014 -638.6896 0.0000 0.0000 21896.1911 -27286.4429 309.4261 -49182.6340 -27115.5997 310.3626 197.7524 209.1135 310568.9423 -3.4265 -4.1805 PRESSURE: 49214500 -241.548 200.386 -163.572 200.386 -302.129 167.087 -163.572 167.087 -86.4996 GPRESSURE: 49214500 -364.1 260.345 -45.7191 194.182 -222.547 64.2911 -263.577 133.685 14.4437 PRESSAVG: 49214500 34.3856 -37.9074 -25.6601 -37.9074 17.8292 17.3311 -25.6601 17.3311 -29.6983 GPRESSAVG: 49214500 34.7857 -38.6907 -24.6367 -37.5941 16.8174 16.0712 -28.1236 15.9876 -29.1169 TIMING: 49214500 CPU: 71990.1, 0.00883654/step Wall: 71990.1, 0.00883654/step, 1.92808 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49214500 1910.6974 10338.4041 6862.7587 88.8943 -67839.0072 -781.9941 0.0000 0.0000 21963.8979 -27456.3489 310.3829 -49420.2467 -27303.1217 309.3786 -210.0587 -190.7346 310483.5929 7.5055 7.4954 LDB: ============= START OF LOAD BALANCING ============== 71995.6 LDB: ============== END OF LOAD BALANCING =============== 71995.6 LDB: =============== DONE WITH MIGRATION ================ 71995.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 71995.9 LDB: Largest compute 123 load 0.039078 is 13.0% of average load 0.300080 LDB: Average compute 0.011416 is 3.8% of average load 0.300080 LDB: TIME 71995.9 LOAD: AVG 0.30008 MAX 0.326172 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 71995.9 LOAD: AVG 0.30008 MAX 0.326172 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 71995.9 LOAD: AVG 0.30008 MAX 0.317636 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 71995.9 LDB: =============== DONE WITH MIGRATION ================ 71995.9 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49215000 WRITING COORDINATES TO RESTART FILE AT STEP 49215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49215000 -1.46982 26.9163 -143.381 26.9163 -35.0917 159.806 -143.381 159.806 174.99 GPRESSURE: 49215000 16.8672 -16.2861 -156.72 202.838 27.3761 255.906 21.3207 -25.1992 108.64 PRESSAVG: 49215000 -30.9812 -13.1695 -38.2177 -13.1695 75.3751 21.8144 -38.2177 21.8144 21.215 GPRESSAVG: 49215000 -30.1286 -13.4439 -37.521 -9.42841 74.4067 23.3868 -38.1913 21.8437 20.7886 TIMING: 49215000 CPU: 71994.5, 0.0088877/step Wall: 71994.5, 0.0088877/step, 1.93801 hours remaining, 3769.523438 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: 49215000 1820.5558 10328.5289 6795.6965 80.0201 -68020.4268 -550.5898 0.0000 0.0000 21926.3670 -27619.8484 309.8526 -49546.2154 -27444.2853 309.2825 46.1426 50.9611 310188.0852 21.8696 21.6889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49215000 PRESSURE: 49215500 -99.6866 183.842 174.153 183.842 -441.217 237.156 174.153 237.156 185.291 GPRESSURE: 49215500 -51.5707 189.373 89.0528 57.1995 -470.751 418.384 9.71161 183.156 182.311 PRESSAVG: 49215500 -1.36588 -27.6465 -26.7443 -27.6465 -8.68188 -29.4525 -26.7443 -29.4525 -22.3094 GPRESSAVG: 49215500 -2.06434 -27.6722 -25.8255 -27.6059 -7.34707 -29.1275 -26.2122 -31.5724 -22.53 TIMING: 49215500 CPU: 71999, 0.00891894/step Wall: 71999, 0.00891894/step, 1.94358 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49215500 1898.1551 10510.3199 6887.8928 81.8366 -67675.3189 -788.1627 0.0000 0.0000 21750.4733 -27334.8039 307.3669 -49085.2772 -27172.7977 308.7485 -118.5376 -113.3368 309748.7087 -10.7857 -10.6471 PRESSURE: 49216000 -210.4 -235.294 -62.2815 -235.294 -67.9804 51.3444 -62.2815 51.3444 -166.402 GPRESSURE: 49216000 -93.8894 -226.483 7.37597 -43.8899 122.292 155.595 -15.894 -89.7561 -309.691 PRESSAVG: 49216000 53.3332 -55.3809 -14.3533 -55.3809 -0.0620379 0.652567 -14.3533 0.652567 -12.1356 GPRESSAVG: 49216000 54.3576 -58.6008 -14.1366 -55.6698 0.288282 -0.939732 -14.3477 0.353623 -11.5824 TIMING: 49216000 CPU: 72003.4, 0.00890022/step Wall: 72003.4, 0.00890022/step, 1.93827 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49216000 1866.5221 10307.6379 6805.0332 68.7353 -67652.1210 -882.9725 0.0000 0.0000 21933.6414 -27553.5235 309.9554 -49487.1649 -27376.5712 309.8663 -148.2609 -93.7629 308653.7082 13.7118 14.3545 PRESSURE: 49216500 -294.648 -158.255 -610.117 -158.255 21.9317 241.21 -610.117 241.21 -12.3636 GPRESSURE: 49216500 -223.283 -191.093 -426.167 -104.114 -16.8563 416.715 -525.933 71.2077 64.6974 PRESSAVG: 49216500 62.4677 -43.8905 -33.6149 -43.8905 42.9423 28.8517 -33.6149 28.8517 21.3511 GPRESSAVG: 49216500 63.2555 -42.4559 -35.7933 -43.9541 40.5049 29.6953 -32.1667 28.5459 19.5517 TIMING: 49216500 CPU: 72007.9, 0.00883229/step Wall: 72007.9, 0.00883229/step, 1.92225 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49216500 1841.2691 10246.0449 6875.0114 89.5403 -67956.9427 -768.0037 0.0000 0.0000 22026.2050 -27646.8757 311.2634 -49673.0807 -27470.1553 308.9136 -95.0266 -58.4806 308975.7893 42.2537 41.1040 LDB: ============= START OF LOAD BALANCING ============== 72009.8 LDB: ============== END OF LOAD BALANCING =============== 72009.8 LDB: =============== DONE WITH MIGRATION ================ 72009.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72010.2 LDB: Largest compute 122 load 0.039622 is 13.2% of average load 0.300812 LDB: Average compute 0.011432 is 3.8% of average load 0.300812 LDB: TIME 72010.2 LOAD: AVG 0.300812 MAX 0.3242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72010.2 LOAD: AVG 0.300812 MAX 0.3242 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72010.2 LOAD: AVG 0.300812 MAX 0.318194 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72010.2 LDB: =============== DONE WITH MIGRATION ================ 72010.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49217000 -110.124 60.345 -116.04 60.345 627.022 245.359 -116.04 245.359 216.943 GPRESSURE: 49217000 19.1363 114.492 -40.4429 12.1888 682.45 71.7743 -102.641 489.356 127.406 PRESSAVG: 49217000 -23.5752 -12.8784 -60.1725 -12.8784 73.8163 -22.2526 -60.1725 -22.2526 7.71252 GPRESSAVG: 49217000 -24.6987 -13.6918 -60.4761 -13.9119 74.132 -22.1527 -59.8348 -19.5286 8.09341 TIMING: 49217000 CPU: 72012.4, 0.0089897/step Wall: 72012.4, 0.0089897/step, 1.95526 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49217000 1900.7318 10385.6003 6870.5725 78.7293 -67993.8046 -574.1808 0.0000 0.0000 22032.0572 -27300.2943 311.3461 -49332.3514 -27130.4891 310.6493 244.6134 276.3308 309252.5691 19.3179 19.1756 PRESSURE: 49217500 378.405 -229.267 167.396 -229.267 -265.155 240.867 167.396 240.867 -295.421 GPRESSURE: 49217500 271.803 -217.749 139.075 -352.878 -132.004 268.506 140.005 75.952 -272.569 PRESSAVG: 49217500 -83.8124 -13.7219 -7.37188 -13.7219 84.4169 31.0526 -7.37188 31.0526 -8.42872 GPRESSAVG: 49217500 -83.6964 -11.7396 -7.583 -13.6739 84.0397 31.6836 -8.12198 28.4166 -8.46994 TIMING: 49217500 CPU: 72016.8, 0.00897794/step Wall: 72016.8, 0.00897794/step, 1.95146 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49217500 1866.4925 10321.7460 6844.6056 84.7924 -67820.8072 -727.1429 0.0000 0.0000 22106.8502 -27323.4633 312.4031 -49430.3135 -27150.1007 310.4976 -60.7239 -44.2566 308228.9838 -2.6081 -2.7089 PRESSURE: 49218000 -468.315 0.0782059 -53.3375 0.078206 23.125 -112.018 -53.3375 -112.018 17.4221 GPRESSURE: 49218000 -290.384 11.8606 -115.756 -178.135 -99.1153 -240.811 -400.22 -163.792 -23.1383 PRESSAVG: 49218000 -41.2987 -8.60513 -4.13141 -8.60513 52.1067 66.7606 -4.13141 66.7606 -16.7619 GPRESSAVG: 49218000 -39.9671 -7.44698 -3.18365 -9.9151 53.2736 65.711 -4.15536 66.0471 -19.1466 TIMING: 49218000 CPU: 72021.3, 0.00888349/step Wall: 72021.3, 0.00888349/step, 1.92969 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49218000 1890.7373 10356.6936 6843.0207 79.5953 -67571.8946 -845.5449 0.0000 0.0000 22196.5017 -27050.8909 313.6700 -49247.3926 -26878.1743 310.2644 -142.5892 -137.5459 309936.8757 -1.9847 -1.9467 LDB: ============= START OF LOAD BALANCING ============== 72024.1 LDB: ============== END OF LOAD BALANCING =============== 72024.1 LDB: =============== DONE WITH MIGRATION ================ 72024.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72024.5 LDB: Largest compute 280 load 0.042369 is 14.1% of average load 0.300257 LDB: Average compute 0.011383 is 3.8% of average load 0.300257 LDB: TIME 72024.5 LOAD: AVG 0.300257 MAX 0.321329 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72024.5 LOAD: AVG 0.300257 MAX 0.321329 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72024.5 LOAD: AVG 0.300257 MAX 0.318073 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72024.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72024.5 PRESSURE: 49218500 -684.243 37.9175 61.3497 37.9175 -1.21438 58.8587 61.3497 58.8587 168.942 GPRESSURE: 49218500 -509.563 84.2996 122.189 49.4387 -40.7081 -138.769 18.3817 234.733 15.8018 PRESSAVG: 49218500 19.9152 23.233 -6.00439 23.233 -40.7938 9.92686 -6.00439 9.92686 14.3561 GPRESSAVG: 49218500 19.4406 23.3705 -5.33502 22.4503 -39.0327 6.99335 -5.98868 10.7284 13.8075 TIMING: 49218500 CPU: 72025.7, 0.00882517/step Wall: 72025.7, 0.00882517/step, 1.9158 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49218500 1892.1933 10433.1184 6799.3227 84.2759 -67728.4729 -628.3136 0.0000 0.0000 22121.4786 -27026.3977 312.6098 -49147.8762 -26863.5565 312.0667 -172.1716 -178.1564 311147.4677 -2.1741 -1.9282 PRESSURE: 49219000 656.868 -110.065 -372.611 -110.065 -42.2856 -60.514 -372.611 -60.514 481.314 GPRESSURE: 49219000 446.431 -210.974 -214.179 -83.8971 141.074 -159.926 -170.657 -51.7749 527.117 PRESSAVG: 49219000 50.9147 -3.02637 13.6876 -3.02637 -45.557 100.657 13.6876 100.657 26.7326 GPRESSAVG: 49219000 49.4131 -4.01666 12.6036 -4.55854 -43.4507 101.621 13.7052 98.4624 27.8176 TIMING: 49219000 CPU: 72030.1, 0.00884928/step Wall: 72030.1, 0.00884928/step, 1.9198 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49219000 1836.8211 10396.1192 6835.8738 73.9284 -67566.4544 -711.0367 0.0000 0.0000 22040.7109 -27094.0378 311.4684 -49134.7487 -26919.6946 311.9479 365.2987 371.5407 311684.2135 10.6968 11.2600 PRESSURE: 49219500 -461.338 2.05932 475.276 2.05932 427.371 -80.0573 475.276 -80.0573 -124.538 GPRESSURE: 49219500 -333.648 -143.405 428.34 40.9698 264.761 -11.3914 431.671 18.9829 -70.1025 PRESSAVG: 49219500 65.4847 -36.9778 65.9062 -36.9778 -70.2968 53.4308 65.9062 53.4308 -0.105908 GPRESSAVG: 49219500 65.1721 -38.8853 66.5965 -33.5771 -71.03 52.6379 64.4904 54.766 0.529899 TIMING: 49219500 CPU: 72034.6, 0.0088918/step Wall: 72034.6, 0.0088918/step, 1.92779 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49219500 1840.4543 10395.8136 6811.0824 83.8403 -67769.5589 -623.6633 0.0000 0.0000 22148.2427 -27113.7890 312.9880 -49262.0316 -26938.1320 311.8043 -52.8350 -46.3297 311212.0087 -1.6393 -1.7760 LDB: ============= START OF LOAD BALANCING ============== 72038.3 LDB: ============== END OF LOAD BALANCING =============== 72038.3 LDB: =============== DONE WITH MIGRATION ================ 72038.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72038.6 LDB: Largest compute 2470 load 0.040325 is 13.4% of average load 0.300441 LDB: Average compute 0.011357 is 3.8% of average load 0.300441 LDB: TIME 72038.6 LOAD: AVG 0.300441 MAX 0.317317 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72038.6 LOAD: AVG 0.300441 MAX 0.317317 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72038.6 LOAD: AVG 0.300441 MAX 0.317317 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72038.7 LDB: =============== DONE WITH MIGRATION ================ 72038.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49220000 WRITING COORDINATES TO RESTART FILE AT STEP 49220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49220000 628.092 -3.73501 -8.51329 -3.73501 -16.4342 -402.649 -8.51329 -402.649 -303.365 GPRESSURE: 49220000 425.38 -146.662 60.3015 -53.1929 28.453 -526.414 260.689 -209.622 -103.298 PRESSAVG: 49220000 -33.3012 -20.6682 37.8411 -20.6682 42.9103 78.1357 37.8411 78.1357 -29.5643 GPRESSAVG: 49220000 -36.1728 -19.3842 38.6127 -22.0944 43.1249 76.819 38.3922 76.9643 -30.1707 TIMING: 49220000 CPU: 72039, 0.00889829/step Wall: 72039, 0.00889829/step, 1.92796 hours remaining, 3769.523438 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: 49220000 1877.3534 10346.1524 6840.2523 79.1925 -67831.4211 -602.0206 0.0000 0.0000 21875.6258 -27414.8654 309.1355 -49290.4912 -27241.9528 310.4038 102.7645 116.8449 310018.2589 -6.6517 -7.7395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49220000 PRESSURE: 49220500 57.2974 5.82691 -9.52346 5.82691 -254.451 -389.813 -9.52346 -389.813 -394.356 GPRESSURE: 49220500 -130.923 -54.9523 -148.813 48.3982 -15.4276 -418.032 -97.2512 -600.135 -406.596 PRESSAVG: 49220500 66.4013 -52.991 36.2876 -52.991 6.62963 -3.3764 36.2876 -3.3764 31.5508 GPRESSAVG: 49220500 67.268 -52.398 37.4816 -50.8383 7.04937 -2.60123 35.4421 -4.40299 32.4405 TIMING: 49220500 CPU: 72043.5, 0.00891083/step Wall: 72043.5, 0.00891083/step, 1.92944 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49220500 1857.2600 10309.3816 6811.1001 76.4515 -67950.6955 -613.2379 0.0000 0.0000 21986.1513 -27523.5890 310.6974 -49509.7403 -27350.0387 308.9618 -197.1698 -184.3156 310154.4665 34.8606 35.5860 PRESSURE: 49221000 -65.7313 -49.9118 94.6958 -49.9118 -137.249 -338.191 94.6958 -338.191 19.5162 GPRESSURE: 49221000 -9.64803 -116.299 177.31 -191.416 -81.2824 -248.43 101.725 -139.072 -35.7404 PRESSAVG: 49221000 49.4742 17.0014 11.4333 17.0014 -9.14738 -51.4598 11.4333 -51.4598 -18.5556 GPRESSAVG: 49221000 50.2044 16.7834 9.86779 16.9566 -8.31927 -52.047 12.7218 -50.8153 -18.7977 TIMING: 49221000 CPU: 72047.9, 0.00884282/step Wall: 72047.9, 0.00884282/step, 1.91349 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49221000 1813.8701 10354.1414 6817.3374 77.4336 -67997.5951 -601.4800 0.0000 0.0000 21974.6040 -27561.6885 310.5342 -49536.2925 -27397.3968 308.6828 -61.1548 -42.2236 309230.9507 7.2571 7.6958 LDB: ============= START OF LOAD BALANCING ============== 72052.5 LDB: ============== END OF LOAD BALANCING =============== 72052.5 LDB: =============== DONE WITH MIGRATION ================ 72052.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72052.8 LDB: Largest compute 123 load 0.040178 is 13.4% of average load 0.299830 LDB: Average compute 0.011368 is 3.8% of average load 0.299830 LDB: TIME 72052.8 LOAD: AVG 0.29983 MAX 0.329451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72052.8 LOAD: AVG 0.29983 MAX 0.329451 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72052.8 LOAD: AVG 0.29983 MAX 0.316933 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72052.8 LDB: =============== DONE WITH MIGRATION ================ 72052.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49221500 -246.337 29.3299 243.115 29.3299 189.723 194.921 243.115 194.921 -620.584 GPRESSURE: 49221500 -154.112 -42.9182 109.585 125.41 138.495 143.487 311.598 189.711 -577.001 PRESSAVG: 49221500 -0.471434 -10.0082 25.9909 -10.0082 -45.8858 -28.528 25.9909 -28.528 -9.24421 GPRESSAVG: 49221500 0.376664 -9.06402 27.253 -11.3935 -47.2402 -28.8397 25.5791 -29.2986 -8.88016 TIMING: 49221500 CPU: 72052.3, 0.00884918/step Wall: 72052.3, 0.00884918/step, 1.91363 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49221500 1877.6401 10372.6009 6822.1333 78.0426 -67903.4387 -608.7099 0.0000 0.0000 21904.1682 -27457.5635 309.5389 -49361.7317 -27287.6930 308.8251 -225.7325 -197.5391 311151.3440 -18.5338 -18.5812 PRESSURE: 49222000 -476.838 -1.78729 -206.859 -1.78729 -685.413 -211.451 -206.859 -211.451 -297.059 GPRESSURE: 49222000 -361.501 -38.8312 -348.83 -22.5373 -801.331 -258.065 -85.3532 -316.87 -304.039 PRESSAVG: 49222000 14.5079 51.9324 10.9196 51.9324 -41.5577 3.24544 10.9196 3.24544 -9.03212 GPRESSAVG: 49222000 13.9847 47.901 10.3733 53.4961 -40.5682 1.58919 11.9078 5.27126 -8.56348 TIMING: 49222000 CPU: 72056.8, 0.00887352/step Wall: 72056.8, 0.00887352/step, 1.91767 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49222000 1866.8725 10362.0057 6824.2379 80.5092 -67622.7050 -883.0470 0.0000 0.0000 22054.4354 -27317.6914 311.6624 -49372.1268 -27140.4766 310.0487 -486.4369 -488.9569 310764.4183 -12.0273 -11.7157 PRESSURE: 49222500 394.666 81.9031 164.29 81.9031 -181.583 81.0502 164.29 81.0502 52.0314 GPRESSURE: 49222500 376.659 85.4609 72.9338 44.0894 -75.4942 280.846 28.4291 -131.18 64.9727 PRESSAVG: 49222500 5.08462 16.9291 5.89146 16.9291 79.3374 -90.1496 5.89146 -90.1496 24.9023 GPRESSAVG: 49222500 2.91092 17.8041 6.53291 18.1204 79.2576 -87.9793 5.48249 -93.5503 25.3775 TIMING: 49222500 CPU: 72061.2, 0.00889472/step Wall: 72061.2, 0.00889472/step, 1.92101 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49222500 1867.4782 10305.1840 6881.7475 79.8889 -67510.7773 -837.7147 0.0000 0.0000 21899.3516 -27314.8417 309.4708 -49214.1933 -27146.0384 310.4955 88.3716 122.0458 310830.3099 36.4415 35.8487 LDB: ============= START OF LOAD BALANCING ============== 72066.7 LDB: ============== END OF LOAD BALANCING =============== 72066.7 LDB: =============== DONE WITH MIGRATION ================ 72066.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72067.1 LDB: Largest compute 2556 load 0.038996 is 13.0% of average load 0.300003 LDB: Average compute 0.011375 is 3.8% of average load 0.300003 LDB: TIME 72067.1 LOAD: AVG 0.300003 MAX 0.32895 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72067.1 LOAD: AVG 0.300003 MAX 0.32895 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72067.1 LOAD: AVG 0.300003 MAX 0.316028 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72067.1 LDB: =============== DONE WITH MIGRATION ================ 72067.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49223000 -51.3279 -18.3727 441.929 -18.3727 -232.734 3.07406 441.929 3.07406 -223.17 GPRESSURE: 49223000 16.8439 -15.7873 385.032 -134.039 -201.685 229.63 671.985 11.2477 -206.85 PRESSAVG: 49223000 -7.08801 -26.5201 14.19 -26.5201 -60.6392 -40.8114 14.19 -40.8114 -3.97206 GPRESSAVG: 49223000 -6.31548 -27.207 13.5651 -27.2758 -62.1104 -41.5344 17.5135 -40.6148 -3.97324 TIMING: 49223000 CPU: 72065.7, 0.0090201/step Wall: 72065.7, 0.0090201/step, 1.94684 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49223000 1846.5833 10253.1483 6834.7921 93.2571 -67564.4278 -813.6040 0.0000 0.0000 21861.9096 -27488.3413 308.9417 -49350.2510 -27319.4346 309.1029 -169.0772 -130.5637 310176.4659 -23.8998 -24.1330 PRESSURE: 49223500 -495.319 240.194 337.741 240.194 -41.5219 99.6505 337.741 99.6505 -40.7175 GPRESSURE: 49223500 -482.268 16.733 201.871 251.09 -33.1781 -28.2235 72.7083 159.549 -77.313 PRESSAVG: 49223500 -0.0929414 -9.33627 25.5677 -9.33627 -3.24606 -38.4948 25.5677 -38.4948 30.4827 GPRESSAVG: 49223500 -2.29669 -9.23312 26.3604 -9.98902 -4.2834 -38.8577 26.53 -39.5227 30.8503 TIMING: 49223500 CPU: 72070.1, 0.00887361/step Wall: 72070.1, 0.00887361/step, 1.91399 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49223500 1952.3104 10351.5228 6847.0568 83.6091 -67543.0755 -794.4152 0.0000 0.0000 21788.8197 -27314.1719 307.9088 -49102.9916 -27145.8200 309.0612 -192.5194 -197.5862 310444.2784 9.0479 8.0901 PRESSURE: 49224000 6.05535 98.5278 -93.9081 98.5278 -142.169 -38.262 -93.9081 -38.262 -45.0613 GPRESSURE: 49224000 -30.2769 -60.1713 -41.9807 152.254 -208.279 -124.851 -101.811 -83.1379 145.721 PRESSAVG: 49224000 10.1565 -4.37526 35.0823 -4.37526 56.7968 -8.25648 35.0823 -8.25648 34.632 GPRESSAVG: 49224000 9.92008 -4.38137 35.8552 -3.40037 56.6513 -10.5976 35.34 -6.65861 34.2864 TIMING: 49224000 CPU: 72074.6, 0.00891073/step Wall: 72074.6, 0.00891073/step, 1.92076 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49224000 1910.7609 10412.5761 6848.4029 76.2295 -67602.5457 -625.4551 0.0000 0.0000 22057.2952 -26922.7362 311.7028 -48980.0314 -26757.6038 311.3766 -60.3917 -30.9449 310041.0825 33.8618 33.6192 PRESSURE: 49224500 287.823 119.505 229.377 119.505 93.4016 -531.454 229.377 -531.454 -588.011 GPRESSURE: 49224500 204.942 -32.5884 291.423 -119.032 194.886 -532.28 190.345 -470.085 -558.14 PRESSAVG: 49224500 -11.6587 13.3882 61.4435 13.3882 59.1892 -66.5124 61.4435 -66.5124 22.7966 GPRESSAVG: 49224500 -10.9103 12.4152 61.5462 12.6616 59.6529 -64.0101 60.7579 -69.4053 22.6275 TIMING: 49224500 CPU: 72079.1, 0.0089291/step Wall: 72079.1, 0.0089291/step, 1.92348 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49224500 1884.6818 10311.5818 6794.7831 94.6584 -67846.2868 -596.5994 0.0000 0.0000 22236.6619 -27120.5192 314.2375 -49357.1811 -26933.3502 311.7555 -68.9289 -52.7706 311407.2795 23.4424 23.7901 LDB: ============= START OF LOAD BALANCING ============== 72081 LDB: ============== END OF LOAD BALANCING =============== 72081 LDB: =============== DONE WITH MIGRATION ================ 72081 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72081.4 LDB: Largest compute 2556 load 0.039749 is 13.2% of average load 0.300065 LDB: Average compute 0.011386 is 3.8% of average load 0.300065 LDB: TIME 72081.4 LOAD: AVG 0.300065 MAX 0.325639 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72081.4 LOAD: AVG 0.300065 MAX 0.325639 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72081.4 LOAD: AVG 0.300065 MAX 0.318048 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72081.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72081.4 WRITING COORDINATES TO DCD FILE AT STEP 49225000 WRITING COORDINATES TO RESTART FILE AT STEP 49225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49225000 -0.483856 -169.43 163.561 -169.43 397.768 -90.4044 163.561 -90.4044 407.104 GPRESSURE: 49225000 0.724657 146.602 261.263 -326.544 522.802 -44.4083 -114.016 -135.177 299.283 PRESSAVG: 49225000 -10.1984 9.78463 31.1761 9.78463 -6.41977 -102.456 31.1761 -102.456 24.1327 GPRESSAVG: 49225000 -11.0674 8.85766 30.1775 10.5476 -7.87744 -103.082 32.2079 -102.608 24.6755 TIMING: 49225000 CPU: 72083.5, 0.00893533/step Wall: 72083.5, 0.00893533/step, 1.92358 hours remaining, 3769.523438 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: 49225000 1884.1296 10349.3634 6919.6505 70.4004 -67720.7838 -802.1011 0.0000 0.0000 22038.8155 -27260.5255 311.4416 -49299.3410 -27088.3725 310.8664 268.1293 274.2698 309610.3774 2.5048 1.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49225000 PRESSURE: 49225500 -566.499 4.94549 -142.526 4.94549 -238.86 196.659 -142.526 196.659 -367.231 GPRESSURE: 49225500 -454.568 0.330619 -68.8635 70.6196 -443.677 192.246 -326.773 94.8123 -310.721 PRESSAVG: 49225500 -26.7881 -41.6897 -23.2476 -41.6897 33.2616 -60.2139 -23.2476 -60.2139 1.04192 GPRESSAVG: 49225500 -28.2214 -41.3251 -23.39 -41.1839 34.2212 -59.4286 -23.0215 -61.3476 0.250838 TIMING: 49225500 CPU: 72088, 0.00889861/step Wall: 72088, 0.00889861/step, 1.91444 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49225500 1861.9155 10371.9647 6893.9988 86.5949 -67589.7687 -824.2907 0.0000 0.0000 21825.6929 -27373.8926 308.4299 -49199.5855 -27199.1840 310.1468 -390.8633 -402.9885 310441.7049 2.5051 2.0835 PRESSURE: 49226000 -117.17 -321.71 -10.2779 -321.71 42.9055 -170.928 -10.2779 -170.928 223.016 GPRESSURE: 49226000 -101.562 -377.368 -147.659 -256.77 292.591 -346.95 -96.1552 0.750685 57.4295 PRESSAVG: 49226000 -65.2656 -5.53692 37.2163 -5.53692 80.6914 -82.5605 37.2163 -82.5605 -18.8678 GPRESSAVG: 49226000 -64.9789 -4.85807 36.8329 -4.51096 80.37 -84.0437 38.6607 -81.3001 -20.1374 TIMING: 49226000 CPU: 72092.4, 0.00886934/step Wall: 72092.4, 0.00886934/step, 1.90691 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49226000 1808.8615 10279.4004 6885.6803 80.4021 -67883.4948 -540.2367 0.0000 0.0000 21955.1419 -27414.2454 310.2592 -49369.3873 -27244.4598 310.3694 49.5840 82.8195 310331.7442 -1.1473 -1.5821 LDB: ============= START OF LOAD BALANCING ============== 72095.2 LDB: ============== END OF LOAD BALANCING =============== 72095.2 LDB: =============== DONE WITH MIGRATION ================ 72095.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72095.6 LDB: Largest compute 280 load 0.045159 is 15.1% of average load 0.299911 LDB: Average compute 0.011354 is 3.8% of average load 0.299911 LDB: TIME 72095.6 LOAD: AVG 0.299911 MAX 0.32231 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72095.6 LOAD: AVG 0.299911 MAX 0.32231 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72095.6 LOAD: AVG 0.299911 MAX 0.317766 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72095.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72095.6 PRESSURE: 49226500 -281.461 72.733 36.7858 72.733 459.331 -465.71 36.7858 -465.71 -212.085 GPRESSURE: 49226500 -234.211 141.316 -71.563 134.408 503.691 -324.289 11.3501 -382.027 -240.502 PRESSAVG: 49226500 23.6396 -0.519272 43.1099 -0.519272 -8.71934 -58.2615 43.1099 -58.2615 -24.9948 GPRESSAVG: 49226500 23.0278 -1.61246 43.6353 -0.125157 -7.33871 -56.7928 43.4751 -60.351 -23.8965 TIMING: 49226500 CPU: 72096.8, 0.0088156/step Wall: 72096.8, 0.00881559/step, 1.89413 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49226500 1853.4557 10349.5800 6899.5808 79.6221 -67594.2598 -687.5548 0.0000 0.0000 21927.7269 -27171.8490 309.8718 -49099.5759 -27000.9250 310.8897 -11.4050 9.6593 311659.3773 -3.3582 -2.7358 PRESSURE: 49227000 549.647 54.4573 313.555 54.4573 -0.564578 200.498 313.555 200.498 761.389 GPRESSURE: 49227000 619.069 -102.668 459.373 84.5877 9.69988 275.488 141.082 109.551 731.588 PRESSAVG: 49227000 -73.0466 -19.0985 -7.33422 -19.0985 33.1809 -36.7243 -7.33422 -36.7243 9.11665 GPRESSAVG: 49227000 -71.9314 -17.1623 -7.40219 -17.5721 34.5468 -37.5768 -6.91338 -35.6098 8.60426 TIMING: 49227000 CPU: 72101.3, 0.0088601/step Wall: 72101.3, 0.00886011/step, 1.90246 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49227000 1845.5642 10261.7561 6871.1378 80.4407 -67850.8710 -488.6280 0.0000 0.0000 22029.0822 -27251.5180 311.3041 -49280.6001 -27078.1211 309.8589 436.8237 453.4523 310491.6582 -10.2497 -9.5934 PRESSURE: 49227500 -144.702 270.975 -22.5593 270.975 -72.3807 -70.8794 -22.5593 -70.8794 -419.969 GPRESSURE: 49227500 -183.849 417.968 -152.16 414.362 -157.392 -87.7461 12.447 -512.598 -213.424 PRESSAVG: 49227500 -24.4669 15.263 15.8404 15.263 21.153 -61.6857 15.8404 -61.6857 -4.82874 GPRESSAVG: 49227500 -24.0637 15.0285 15.9035 16.1511 21.0754 -59.7468 14.0991 -66.3885 -4.10844 TIMING: 49227500 CPU: 72105.7, 0.00883494/step Wall: 72105.7, 0.00883493/step, 1.89583 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49227500 1838.8583 10323.5416 6847.5179 87.3298 -67607.9600 -691.6437 0.0000 0.0000 22060.1367 -27142.2195 311.7429 -49202.3562 -26971.8588 310.3261 -212.3506 -184.8887 310210.1839 -2.7142 -2.3656 LDB: ============= START OF LOAD BALANCING ============== 72109.4 LDB: ============== END OF LOAD BALANCING =============== 72109.4 LDB: =============== DONE WITH MIGRATION ================ 72109.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72109.8 LDB: Largest compute 2451 load 0.039689 is 13.2% of average load 0.299759 LDB: Average compute 0.011345 is 3.8% of average load 0.299759 LDB: TIME 72109.8 LOAD: AVG 0.299759 MAX 0.326275 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72109.8 LOAD: AVG 0.299759 MAX 0.326275 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72109.8 LOAD: AVG 0.299759 MAX 0.317593 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72109.8 LDB: =============== DONE WITH MIGRATION ================ 72109.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49228000 -832.022 -208.399 -96.3437 -208.399 -648.334 269.398 -96.3437 269.398 -439.176 GPRESSURE: 49228000 -745.346 -114.19 -280.289 -238.495 -493.256 315.284 -76.6459 225.577 -547.109 PRESSAVG: 49228000 119.313 47.9495 -25.1034 47.9495 -90.5656 -32.5046 -25.1034 -32.5046 22.4915 GPRESSAVG: 49228000 117.351 47.5925 -24.66 46.7252 -89.7789 -32.3802 -23.5115 -30.4485 22.1708 TIMING: 49228000 CPU: 72110.1, 0.00891276/step Wall: 72110.1, 0.00891276/step, 1.91129 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49228000 1836.3012 10378.0691 6922.7658 86.2491 -67547.4659 -790.4927 0.0000 0.0000 21922.9365 -27191.6369 309.8041 -49114.5734 -27020.7747 310.9131 -639.8438 -595.2370 310436.4163 17.0798 16.5810 PRESSURE: 49228500 220.239 570.322 140.414 570.322 -226.452 36.5413 140.414 36.5413 -143.468 GPRESSURE: 49228500 187.782 410.591 221.074 742.1 -54.5389 -84.4862 -0.850627 66.7562 -248.955 PRESSAVG: 49228500 47.6344 10.1176 44.7311 10.1176 -16.8309 -37.2738 44.7311 -37.2738 -3.39452 GPRESSAVG: 49228500 49.6423 11.518 44.1621 11.2897 -18.0353 -38.1565 46.4457 -39.4342 -2.82303 TIMING: 49228500 CPU: 72114.6, 0.00891232/step Wall: 72114.6, 0.00891232/step, 1.90996 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49228500 1888.4582 10392.4374 6809.9593 96.8058 -67486.0100 -711.7019 0.0000 0.0000 21930.0353 -27080.0159 309.9044 -49010.0512 -26910.4224 310.4453 -49.8937 -38.5705 310561.0590 9.1363 9.5946 PRESSURE: 49229000 -412.518 -357.173 46.7275 -357.173 -333.777 -102.307 46.7275 -102.307 469.013 GPRESSURE: 49229000 -287.362 -100.572 117.548 -110.435 -413.48 -218.676 -96.5662 -9.74835 416.438 PRESSAVG: 49229000 87.8291 -27.0012 57.2552 -27.0012 -61.0135 -88.7583 57.2552 -88.7583 30.6455 GPRESSAVG: 49229000 85.3499 -29.3997 58.4263 -25.8128 -62.5982 -87.1842 55.5428 -88.5735 30.2184 TIMING: 49229000 CPU: 72119.1, 0.00895289/step Wall: 72119.1, 0.00895289/step, 1.91741 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49229000 1837.1847 10280.6887 6843.6394 87.0513 -67196.0338 -982.0971 0.0000 0.0000 22068.7569 -27060.8098 311.8647 -49129.5667 -26875.2261 310.9824 -92.4274 -94.8017 310673.4034 19.1537 17.6567 LDB: ============= START OF LOAD BALANCING ============== 72123.7 LDB: ============== END OF LOAD BALANCING =============== 72123.7 LDB: =============== DONE WITH MIGRATION ================ 72123.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72124 LDB: Largest compute 280 load 0.046726 is 15.5% of average load 0.301664 LDB: Average compute 0.011394 is 3.8% of average load 0.301664 LDB: TIME 72124 LOAD: AVG 0.301664 MAX 0.334057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72124 LOAD: AVG 0.301664 MAX 0.334057 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72124 LOAD: AVG 0.301664 MAX 0.319497 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72124 LDB: =============== DONE WITH MIGRATION ================ 72124.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49229500 327.36 145.471 -97.6483 145.471 602.826 -45.1508 -97.6483 -45.1508 73.6532 GPRESSURE: 49229500 413.532 -26.8633 -2.39233 145.3 493.975 35.6998 -249.647 -96.8408 179.129 PRESSAVG: 49229500 18.157 35.4699 -24.1365 35.4699 -37.5308 -5.72229 -24.1365 -5.72229 4.89326 GPRESSAVG: 49229500 20.2433 35.843 -26.2749 34.405 -36.8637 -6.54564 -22.0264 -6.74567 3.04898 TIMING: 49229500 CPU: 72123.5, 0.00893505/step Wall: 72123.5, 0.00893505/step, 1.91235 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49229500 1902.3388 10238.0554 6817.7860 85.9427 -67825.7619 -588.7574 0.0000 0.0000 22105.8106 -27264.5858 312.3884 -49370.3964 -27095.9481 310.8229 334.6129 362.2120 308992.1995 -4.8269 -4.5238 WRITING COORDINATES TO DCD FILE AT STEP 49230000 WRITING COORDINATES TO RESTART FILE AT STEP 49230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49230000 374.948 319.526 -126.476 319.526 92.9288 -242.324 -126.476 -242.324 221.624 GPRESSURE: 49230000 418.254 407.156 -200.003 185.679 89.1336 -111.202 -92.2834 -206.612 229.103 PRESSAVG: 49230000 58.8263 37.8739 -12.9423 37.8739 -17.0799 -0.379511 -12.9423 -0.379511 4.25515 GPRESSAVG: 49230000 60.4 38.7561 -11.3133 35.8281 -17.5615 -1.53214 -13.3351 -1.5325 5.01386 TIMING: 49230000 CPU: 72128, 0.00886327/step Wall: 72128, 0.00886327/step, 1.89575 hours remaining, 3769.523438 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: 49230000 1875.3153 10334.6050 6850.4064 82.1620 -67555.2184 -709.9011 0.0000 0.0000 22222.7488 -26899.8821 314.0409 -49122.6309 -26709.4339 311.6616 229.8334 245.4966 310339.3629 15.3338 15.9508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49230000 PRESSURE: 49230500 -148.149 26.8213 251.474 26.8213 208.613 -124.196 251.474 -124.196 113.118 GPRESSURE: 49230500 -143.648 59.6042 328 1.52864 283.184 -116.879 156.627 -169.698 109.279 PRESSAVG: 49230500 25.6802 103.886 -17.0192 103.886 -67.6302 -51.7373 -17.0192 -51.7373 -19.7718 GPRESSAVG: 49230500 26.7869 101.395 -16.4816 103.956 -67.5054 -53.5876 -19.0251 -52.2134 -19.1041 TIMING: 49230500 CPU: 72132.4, 0.00884329/step Wall: 72132.4, 0.00884329/step, 1.89025 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49230500 1870.0743 10319.3971 6810.8942 72.9244 -67793.1424 -589.5377 0.0000 0.0000 22054.9770 -27254.4131 311.6700 -49309.3901 -27081.1994 311.3438 57.8607 82.9384 311042.8117 -20.5739 -19.9409 LDB: ============= START OF LOAD BALANCING ============== 72137.9 LDB: ============== END OF LOAD BALANCING =============== 72137.9 LDB: =============== DONE WITH MIGRATION ================ 72137.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72138.2 LDB: Largest compute 280 load 0.041511 is 13.8% of average load 0.300958 LDB: Average compute 0.011359 is 3.8% of average load 0.300958 LDB: TIME 72138.3 LOAD: AVG 0.300958 MAX 0.322805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72138.3 LOAD: AVG 0.300958 MAX 0.322805 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72138.3 LOAD: AVG 0.300958 MAX 0.31715 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72138.3 LDB: =============== DONE WITH MIGRATION ================ 72138.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49231000 235.033 34.5799 -147.241 34.5799 637.853 -186.104 -147.241 -186.104 370.954 GPRESSURE: 49231000 371.758 -26.6786 -305.055 93.9911 612.117 -88.1657 -206.905 -229.45 336.899 PRESSAVG: 49231000 54.1884 -37.7189 23.0783 -37.7189 -62.7789 -58.3994 23.0783 -58.3994 -6.07699 GPRESSAVG: 49231000 57.6048 -37.6351 23.3561 -36.4083 -62.9833 -57.559 22.3648 -60.4293 -6.81157 TIMING: 49231000 CPU: 72136.9, 0.00892812/step Wall: 72136.9, 0.00892812/step, 1.90715 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49231000 1870.8082 10269.1177 6831.8848 84.8826 -67950.2831 -409.7736 0.0000 0.0000 22068.3162 -27235.0473 311.8585 -49303.3635 -27068.0402 309.9270 414.6138 440.2583 310111.4071 -4.8892 -4.0633 PRESSURE: 49231500 530.892 -97.3401 343.369 -97.3401 -203.199 -385.403 343.369 -385.403 154.469 GPRESSURE: 49231500 611.419 90.3115 365.067 75.5351 -195.607 -329.984 143.205 -367.956 51.2361 PRESSAVG: 49231500 10.6684 38.826 27.4302 38.826 -72.2908 -36.1792 27.4302 -36.1792 26.5725 GPRESSAVG: 49231500 9.95747 40.2242 27.639 40.4903 -70.3526 -36.4544 27.4421 -35.8105 26.7003 TIMING: 49231500 CPU: 72141.3, 0.00881456/step Wall: 72141.3, 0.00881456/step, 1.88166 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49231500 1842.2384 10328.6842 6834.4270 72.7476 -67503.7378 -832.7802 0.0000 0.0000 21877.5665 -27380.8543 309.1629 -49258.4208 -27212.9456 309.7885 160.7208 155.6830 310701.3787 -11.6833 -11.2316 PRESSURE: 49232000 -832.592 133.537 29.2361 133.537 -138.974 158.001 29.2361 158.001 -547.182 GPRESSURE: 49232000 -818.177 7.36166 83.139 187.867 -94.7569 220.409 60.3797 266.385 -564.51 PRESSAVG: 49232000 31.5518 -24.1212 69.3207 -24.1212 -0.401713 -0.156058 69.3207 -0.156058 -13.4345 GPRESSAVG: 49232000 31.1413 -24.7918 69.8153 -24.3508 -1.58863 0.836884 69.7448 -2.09986 -13.5053 TIMING: 49232000 CPU: 72145.7, 0.00881231/step Wall: 72145.7, 0.00881231/step, 1.87996 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49232000 1876.1827 10336.2814 6830.1668 89.6231 -67561.3945 -809.0014 0.0000 0.0000 21992.6352 -27245.5067 310.7890 -49238.1419 -27071.8255 310.7211 -506.2494 -492.4811 310993.4489 5.9052 5.3491 PRESSURE: 49232500 461.276 -604.077 82.4466 -604.077 554.24 -107.355 82.4466 -107.355 -49.7366 GPRESSURE: 49232500 492.41 -553.246 130.53 -567.672 402.111 -225.71 176.462 -47.2274 126.913 PRESSAVG: 49232500 4.84386 -44.4598 12.0932 -44.4598 17.9024 -12.4243 12.0932 -12.4243 19.0539 GPRESSAVG: 49232500 4.10643 -45.2436 12.2433 -42.6948 16.6258 -11.4769 12.6415 -12.2505 21.0798 TIMING: 49232500 CPU: 72150.1, 0.00880475/step Wall: 72150.1, 0.00880475/step, 1.87712 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49232500 1884.1195 10279.5469 6826.9569 89.9828 -67860.2588 -529.0749 0.0000 0.0000 21792.1520 -27516.5756 307.9559 -49308.7276 -27346.4646 310.2164 321.9266 340.4780 309360.6100 13.9334 13.9373 LDB: ============= START OF LOAD BALANCING ============== 72152 LDB: ============== END OF LOAD BALANCING =============== 72152 LDB: =============== DONE WITH MIGRATION ================ 72152 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72152.4 LDB: Largest compute 280 load 0.042491 is 14.1% of average load 0.302013 LDB: Average compute 0.011381 is 3.8% of average load 0.302013 LDB: TIME 72152.4 LOAD: AVG 0.302013 MAX 0.328054 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72152.4 LOAD: AVG 0.302013 MAX 0.328054 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72152.4 LOAD: AVG 0.302013 MAX 0.320009 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72152.4 LDB: =============== DONE WITH MIGRATION ================ 72152.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49233000 251.508 -206.653 -167.586 -206.653 769.875 53.588 -167.586 53.588 -409.685 GPRESSURE: 49233000 389.527 -118.753 -338.88 -176.46 730.996 138.455 -64.4566 38.9804 -373.599 PRESSAVG: 49233000 -78.3034 -32.9668 60.1509 -32.9668 32.6275 -74.8527 60.1509 -74.8527 -8.70841 GPRESSAVG: 49233000 -78.1301 -33.7243 61.9776 -34.5198 34.4953 -74.5626 60.8223 -74.8008 -8.75543 TIMING: 49233000 CPU: 72154.5, 0.00884816/step Wall: 72154.5, 0.00884816/step, 1.88515 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49233000 1903.0434 10268.5301 6723.4818 74.4159 -67725.1953 -653.0745 0.0000 0.0000 21921.5486 -27487.2499 309.7845 -49408.7986 -27312.5540 309.6132 203.8991 248.9746 310731.7530 -18.1281 -17.4634 PRESSURE: 49233500 -691.546 -76.4936 -180.066 -76.4936 334.126 -435.173 -180.066 -435.173 0.856325 GPRESSURE: 49233500 -838.447 6.30739 -139.066 -313.076 315.817 -444.614 -123.821 -301.746 131.004 PRESSAVG: 49233500 -3.39003 -31.3955 40.6172 -31.3955 14.49 -51.5486 40.6172 -51.5486 15.0803 GPRESSAVG: 49233500 -3.11953 -31.2341 37.5905 -29.4339 15.0015 -53.3609 39.3499 -51.5402 15.1188 TIMING: 49233500 CPU: 72158.9, 0.00880021/step Wall: 72158.9, 0.00880021/step, 1.87371 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49233500 1931.1553 10264.3517 6820.7220 85.8207 -67888.6327 -695.2365 0.0000 0.0000 22010.7728 -27471.0467 311.0453 -49481.8196 -27294.0920 309.9552 -118.8547 -130.5418 309668.5944 8.7267 9.0003 PRESSURE: 49234000 300.326 -411.704 326.803 -411.704 -237.504 162.283 326.803 162.283 -239.533 GPRESSURE: 49234000 373.48 -134.214 268.407 -203.846 -98.8361 47.4169 159.935 234.212 -413.843 PRESSAVG: 49234000 -60.0716 -5.72867 67.3367 -5.72867 12.1905 -3.63621 67.3367 -3.63621 -55.8048 GPRESSAVG: 49234000 -59.7809 -5.88444 67.7897 -3.59295 11.4196 -2.5013 67.1435 -5.38604 -54.8283 TIMING: 49234000 CPU: 72163.3, 0.00884707/step Wall: 72163.3, 0.00884707/step, 1.88246 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49234000 1886.9992 10360.5526 6828.9403 73.2065 -67455.9713 -806.3028 0.0000 0.0000 22083.9016 -27028.6740 312.0788 -49112.5756 -26857.6827 311.4213 -58.9038 -46.3998 310547.0794 -34.5620 -34.3965 LDB: ============= START OF LOAD BALANCING ============== 72166.1 LDB: ============== END OF LOAD BALANCING =============== 72166.1 LDB: =============== DONE WITH MIGRATION ================ 72166.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72166.5 LDB: Largest compute 114 load 0.039862 is 13.3% of average load 0.300495 LDB: Average compute 0.011394 is 3.8% of average load 0.300495 LDB: TIME 72166.5 LOAD: AVG 0.300495 MAX 0.323928 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72166.5 LOAD: AVG 0.300495 MAX 0.323928 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72166.5 LOAD: AVG 0.300495 MAX 0.317794 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72166.5 LDB: =============== DONE WITH MIGRATION ================ 72166.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49234500 279.837 -98.0222 26.8137 -98.0222 12.11 -317.105 26.8137 -317.105 337.616 GPRESSURE: 49234500 190.528 -111.543 21.3043 22.6113 12.2237 -249.88 16.0807 -303.812 434.113 PRESSAVG: 49234500 52.0376 10.8522 52.7779 10.8522 -17.8614 16.9536 52.7779 16.9536 -17.1125 GPRESSAVG: 49234500 50.0799 11.2799 51.0182 9.36194 -17.7005 15.8243 52.6206 17.3992 -17.2103 TIMING: 49234500 CPU: 72167.8, 0.008891/step Wall: 72167.8, 0.008891/step, 1.89057 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49234500 1863.5933 10389.8458 6836.2226 80.5909 -67690.3937 -694.5380 0.0000 0.0000 22077.7388 -27136.9404 311.9917 -49214.6792 -26965.4961 312.3188 209.8543 212.2881 309703.4451 5.6879 5.0563 WRITING COORDINATES TO DCD FILE AT STEP 49235000 WRITING COORDINATES TO RESTART FILE AT STEP 49235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49235000 -176.09 154.016 173.828 154.016 188.859 162.327 173.828 162.327 161.53 GPRESSURE: 49235000 -110.059 3.08174 65.9545 213.308 304.549 205.944 217.752 131.333 123.504 PRESSAVG: 49235000 49.0117 -27.096 31.1117 -27.096 -46.3789 -62.0439 31.1117 -62.0439 37.7964 GPRESSAVG: 49235000 49.5298 -28.6298 31.9714 -27.1038 -46.9579 -63.4198 31.0893 -64.1107 36.992 TIMING: 49235000 CPU: 72172.2, 0.00882204/step Wall: 72172.2, 0.00882204/step, 1.87468 hours remaining, 3769.523438 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: 49235000 1875.8515 10276.9159 6815.8688 81.3947 -67520.8125 -851.9579 0.0000 0.0000 22020.0898 -27302.6497 311.1770 -49322.7395 -27126.8046 311.2675 58.0996 105.9981 310573.9613 13.4764 13.1880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49235000 PRESSURE: 49235500 544.881 200.941 -542.73 200.941 -406.613 92.7371 -542.73 92.7371 -513.002 GPRESSURE: 49235500 466.118 154.026 -398.048 -16.8881 -250.675 -49.7741 -393.674 132.711 -556.308 PRESSAVG: 49235500 83.0321 52.1555 143.541 52.1555 -19.3702 -50.8331 143.541 -50.8331 -33.133 GPRESSAVG: 49235500 82.1965 51.7506 144.757 54.0076 -20.3454 -49.4404 145.507 -49.2751 -31.1146 TIMING: 49235500 CPU: 72176.6, 0.00882991/step Wall: 72176.6, 0.00882991/step, 1.87513 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49235500 1869.6710 10299.5914 6868.5923 71.8802 -67734.6726 -821.0046 0.0000 0.0000 22007.9926 -27437.9497 311.0061 -49445.9424 -27266.2191 311.0655 -124.9113 -113.6220 310434.5265 10.1763 10.2455 LDB: ============= START OF LOAD BALANCING ============== 72180.3 LDB: ============== END OF LOAD BALANCING =============== 72180.3 LDB: =============== DONE WITH MIGRATION ================ 72180.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72180.6 LDB: Largest compute 116 load 0.043050 is 14.3% of average load 0.301003 LDB: Average compute 0.011367 is 3.8% of average load 0.301003 LDB: TIME 72180.6 LOAD: AVG 0.301003 MAX 0.327875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72180.7 LOAD: AVG 0.301003 MAX 0.327875 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72180.7 LOAD: AVG 0.301003 MAX 0.318531 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72180.7 LDB: =============== DONE WITH MIGRATION ================ 72180.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49236000 105.347 -112.759 -107.817 -112.759 442.802 0.657911 -107.817 0.657911 -356.645 GPRESSURE: 49236000 230.912 35.7047 -244.148 -225.943 482.911 -164.232 -240.562 -73.0772 -492.641 PRESSAVG: 49236000 58.1593 17.0312 75.5117 17.0312 -91.6384 -33.4394 75.5117 -33.4394 -3.65967 GPRESSAVG: 49236000 59.2584 18.2084 74.4263 17.8866 -90.0429 -33.7434 75.7235 -35.2486 -3.08641 TIMING: 49236000 CPU: 72181, 0.00882858/step Wall: 72181, 0.00882858/step, 1.87362 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49236000 1827.6467 10431.5523 6850.9752 90.9285 -67732.8328 -716.9175 0.0000 0.0000 21706.0313 -27542.6164 306.7389 -49248.6477 -27366.5996 309.4377 63.8347 73.7274 310647.3216 -12.3796 -11.2903 PRESSURE: 49236500 172.749 74.4994 256.093 74.4994 280.169 288.979 256.093 288.979 847.405 GPRESSURE: 49236500 310.649 233.355 115.765 40.4813 359.926 329.3 375.878 81.7774 672.167 PRESSAVG: 49236500 99.2671 32.4215 66.5257 32.4215 -87.2274 -11.9198 66.5257 -11.9198 8.35554 GPRESSAVG: 49236500 98.7421 32.6792 67.1399 30.5534 -86.7022 -13.5383 62.8389 -10.2308 9.54193 TIMING: 49236500 CPU: 72185.4, 0.00884382/step Wall: 72185.4, 0.00884382/step, 1.87563 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49236500 1850.2473 10367.1525 6847.9385 85.9350 -68123.0384 -509.7539 0.0000 0.0000 21916.6227 -27564.8962 309.7149 -49481.5189 -27396.3847 309.1242 433.4409 447.5807 309834.2309 6.7984 7.1940 PRESSURE: 49237000 -145.272 60.2139 218.979 60.2139 -41.7424 94.1339 218.979 94.1339 -157.944 GPRESSURE: 49237000 -63.1091 -4.62384 192.73 -4.67032 -29.4509 122.795 349.803 12.4622 -229.767 PRESSAVG: 49237000 51.7253 36.4061 -10.2229 36.4061 -44.8083 -12.1572 -10.2229 -12.1572 5.88185 GPRESSAVG: 49237000 52.2496 37.882 -9.54975 36.8383 -43.6224 -10.7312 -11.0597 -14.5965 6.50701 TIMING: 49237000 CPU: 72189.8, 0.00878834/step Wall: 72189.8, 0.00878834/step, 1.86264 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49237000 1914.2741 10246.0226 6902.2696 91.2625 -67750.7727 -668.7491 0.0000 0.0000 21829.2427 -27436.4503 308.4801 -49265.6931 -27267.3197 309.3875 -114.9863 -107.4423 310494.8663 4.2663 5.0447 LDB: ============= START OF LOAD BALANCING ============== 72194.4 LDB: ============== END OF LOAD BALANCING =============== 72194.4 LDB: =============== DONE WITH MIGRATION ================ 72194.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72194.8 LDB: Largest compute 280 load 0.039745 is 13.2% of average load 0.300849 LDB: Average compute 0.011384 is 3.8% of average load 0.300849 LDB: TIME 72194.8 LOAD: AVG 0.300849 MAX 0.320796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72194.8 LOAD: AVG 0.300849 MAX 0.320796 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72194.8 LOAD: AVG 0.300849 MAX 0.318447 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72194.8 LDB: =============== DONE WITH MIGRATION ================ 72194.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49237500 -404.881 157.606 82.9382 157.606 -10.2286 -42.9477 82.9382 -42.9477 51.0536 GPRESSURE: 49237500 -420.546 52.0784 85.7817 130.602 66.9045 -138.691 -198.915 122.053 25.1264 PRESSAVG: 49237500 14.6169 38.5776 2.20194 38.5776 -44.2082 -7.51899 2.20194 -7.51899 -1.33196 GPRESSAVG: 49237500 14.6983 40.4481 3.03788 37.9774 -43.8317 -6.70475 0.20322 -6.12305 -2.48712 TIMING: 49237500 CPU: 72194.3, 0.00889027/step Wall: 72194.3, 0.00889027/step, 1.88301 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49237500 1913.5345 10395.8328 6926.7355 86.7632 -67702.9314 -907.3025 0.0000 0.0000 21996.6439 -27290.7239 310.8457 -49287.3678 -27121.9287 309.9275 -121.3520 -109.5052 309876.2787 -10.3078 -10.5402 PRESSURE: 49238000 101.052 -97.3088 228.075 -97.3088 93.4043 161.602 228.075 161.602 -914.262 GPRESSURE: 49238000 44.9647 -168.325 45.7945 -167.355 165.857 44.0386 215.262 153.95 -858.206 PRESSAVG: 49238000 -35.21 19.3655 -5.70812 19.3655 -33.1855 -9.77613 -5.70812 -9.77613 -23.3725 GPRESSAVG: 49238000 -37.189 21.5214 -6.51034 19.1209 -33.5829 -9.93988 -5.36588 -8.77656 -24.0717 TIMING: 49238000 CPU: 72198.7, 0.00891744/step Wall: 72198.7, 0.00891744/step, 1.88752 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49238000 1863.3418 10424.3472 6848.5179 80.0462 -67884.6969 -532.2657 0.0000 0.0000 21961.1185 -27239.5910 310.3437 -49200.7095 -27059.9421 310.8482 -239.9353 -215.7948 310269.1711 -30.5893 -31.6145 PRESSURE: 49238500 -255.395 490.415 -173.619 490.415 -30.7899 -155.249 -173.619 -155.249 -53.3464 GPRESSURE: 49238500 -87.462 441.657 -209.075 243.347 -106.881 -145.471 -301.454 -186.757 -40.8732 PRESSAVG: 49238500 56.9341 124.674 24.7391 124.674 -80.774 -26.4636 24.7391 -26.4636 31.0392 GPRESSAVG: 49238500 57.4013 125.427 23.7613 125.085 -80.3199 -25.9363 27.3195 -29.1784 30.4892 TIMING: 49238500 CPU: 72203.2, 0.00895779/step Wall: 72203.2, 0.00895779/step, 1.89482 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49238500 1893.3226 10338.6684 6842.5799 88.2097 -67973.4585 -545.4531 0.0000 0.0000 22007.5049 -27348.6261 310.9992 -49356.1310 -27177.2860 310.9913 -113.1771 -78.4055 309911.0155 2.3998 2.5235 LDB: ============= START OF LOAD BALANCING ============== 72208.7 LDB: ============== END OF LOAD BALANCING =============== 72208.7 LDB: =============== DONE WITH MIGRATION ================ 72208.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72209.1 LDB: Largest compute 280 load 0.041422 is 13.8% of average load 0.300798 LDB: Average compute 0.011388 is 3.8% of average load 0.300798 LDB: TIME 72209.1 LOAD: AVG 0.300798 MAX 0.324085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72209.1 LOAD: AVG 0.300798 MAX 0.324085 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72209.1 LOAD: AVG 0.300798 MAX 0.317733 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72209.1 LDB: =============== DONE WITH MIGRATION ================ 72209.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49239000 -260.619 265.546 113.916 265.546 233.894 58.5136 113.916 58.5136 -65.7038 GPRESSURE: 49239000 -139.809 127.531 165.823 428.896 300.885 77.4892 379.531 148.227 -238.33 PRESSAVG: 49239000 -14.9197 52.1398 -8.03647 52.1398 33.7433 -66.495 -8.03647 -66.495 6.23818 GPRESSAVG: 49239000 -14.9066 52.399 -7.5498 53.7156 35.0788 -68.768 -10.9399 -65.7756 5.04527 TIMING: 49239000 CPU: 72207.7, 0.00892656/step Wall: 72207.7, 0.00892656/step, 1.88698 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49239000 1935.6311 10377.1245 6852.1699 79.4377 -67813.1786 -580.8925 0.0000 0.0000 21995.3609 -27154.3470 310.8276 -49149.7080 -26983.2091 311.3503 -30.8096 -25.7515 310566.5240 8.3539 8.4058 PRESSURE: 49239500 239.413 51.1055 -161.971 51.1055 -24.0964 347.385 -161.971 347.385 73.1804 GPRESSURE: 49239500 125.474 82.1567 -173.242 -122.375 129.231 310.7 -77.9659 344.273 39.7403 PRESSAVG: 49239500 25.539 101.905 -13.943 101.905 -72.8235 -85.2066 -13.943 -85.2066 -5.43111 GPRESSAVG: 49239500 25.8352 101.943 -13.5541 99.7221 -71.2895 -85.319 -13.3242 -84.207 -5.777 TIMING: 49239500 CPU: 72212, 0.00876361/step Wall: 72212, 0.00876361/step, 1.85131 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49239500 1849.7127 10377.7796 6873.3713 94.0942 -67819.8165 -472.1354 0.0000 0.0000 21930.5433 -27166.4508 309.9116 -49096.9941 -26997.8926 311.3723 96.1656 98.1483 311371.7378 -17.5719 -17.0771 WRITING COORDINATES TO DCD FILE AT STEP 49240000 WRITING COORDINATES TO RESTART FILE AT STEP 49240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49240000 236.324 64.9369 -393.914 64.9369 -576.001 -40.5242 -393.914 -40.5242 333.789 GPRESSURE: 49240000 254.956 69.1105 -319.196 284.094 -460.703 -112.396 -371.708 -216.365 358.532 PRESSAVG: 49240000 62.1568 43.2285 56.573 43.2285 -128.986 -42.6915 56.573 -42.6915 -2.36854 GPRESSAVG: 49240000 64.3192 44.4843 56.8793 42.8297 -129.791 -44.2235 56.8629 -43.7977 -3.81004 TIMING: 49240000 CPU: 72216.5, 0.00885684/step Wall: 72216.5, 0.00885684/step, 1.86978 hours remaining, 3769.523438 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: 49240000 1897.3831 10312.9532 6823.8549 83.3258 -67922.7367 -736.2988 0.0000 0.0000 22142.4947 -27399.0236 312.9068 -49541.5184 -27217.4734 310.8954 -1.9629 50.9282 309409.1613 -23.0660 -23.0940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49240000 PRESSURE: 49240500 -87.5862 -149.864 93.3201 -149.864 -102.411 -38.0554 93.3201 -38.0554 393.856 GPRESSURE: 49240500 55.1889 65.375 126.943 -238.523 -63.5535 135.898 377.517 -185.804 327.617 PRESSAVG: 49240500 82.851 63.6152 38.2471 63.6152 -79.3093 29.1029 38.2471 29.1029 -12.9277 GPRESSAVG: 49240500 80.7887 65.3423 37.7987 63.637 -79.3094 30.0428 38.6311 30.7195 -11.22 TIMING: 49240500 CPU: 72220.9, 0.00888816/step Wall: 72220.9, 0.00888816/step, 1.87515 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49240500 1853.8676 10315.8549 6882.4681 83.6271 -67967.5441 -570.4296 0.0000 0.0000 21909.3474 -27492.8086 309.6121 -49402.1560 -27317.5420 309.9643 67.9529 106.4174 310587.2894 -3.1287 -3.2469 LDB: ============= START OF LOAD BALANCING ============== 72222.9 LDB: ============== END OF LOAD BALANCING =============== 72222.9 LDB: =============== DONE WITH MIGRATION ================ 72222.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72223.2 LDB: Largest compute 280 load 0.043509 is 14.5% of average load 0.299304 LDB: Average compute 0.011356 is 3.8% of average load 0.299304 LDB: TIME 72223.2 LOAD: AVG 0.299304 MAX 0.321372 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72223.2 LOAD: AVG 0.299304 MAX 0.321372 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72223.2 LOAD: AVG 0.299304 MAX 0.31724 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72223.2 LDB: =============== DONE WITH MIGRATION ================ 72223.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49241000 66.461 259.008 -277.459 259.008 93.8326 -235.693 -277.459 -235.693 268.864 GPRESSURE: 49241000 159.94 177.59 -401.033 203.013 -24.7393 -190.123 -325.172 -188.165 328.241 PRESSAVG: 49241000 50.6822 37.4527 3.74929 37.4527 -97.005 54.147 3.74929 54.147 7.30232 GPRESSAVG: 49241000 52.6604 34.3363 3.33735 39.2358 -97.8544 52.2877 2.52336 53.3032 6.02287 TIMING: 49241000 CPU: 72225.3, 0.00882061/step Wall: 72225.3, 0.00882061/step, 1.85968 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49241000 1881.7962 10331.3003 6807.4380 66.9424 -68027.9988 -538.4391 0.0000 0.0000 21792.4500 -27686.5110 307.9601 -49478.9610 -27516.4820 309.5905 143.0527 154.4803 311858.0496 -13.0068 -13.0570 PRESSURE: 49241500 342.752 -137.877 24.5326 -137.877 202.801 476.115 24.5326 476.115 160.048 GPRESSURE: 49241500 147.856 -235.015 79.1499 84.0881 307.933 536.716 -114.296 143.827 321.243 PRESSAVG: 49241500 96.6907 76.7452 9.41468 76.7452 -56.2505 59.1888 9.41468 59.1888 25.9652 GPRESSAVG: 49241500 95.836 76.0823 10.859 77.2438 -53.9355 60.7728 7.41018 58.8912 26.508 TIMING: 49241500 CPU: 72229.7, 0.00882377/step Wall: 72229.7, 0.00882377/step, 1.85912 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49241500 1936.9869 10351.6328 6856.0453 82.7741 -68092.1720 -571.1468 0.0000 0.0000 21974.1607 -27461.7190 310.5280 -49435.8797 -27296.4534 309.9565 235.2002 259.0107 308994.0556 22.1351 22.8028 PRESSURE: 49242000 63.5132 -88.0163 -62.2311 -88.0163 241.508 70.98 -62.2311 70.98 -383.664 GPRESSURE: 49242000 56.9542 -1.81371 -23.8775 -23.1599 245.682 51.5135 161.871 247.356 -266.177 PRESSAVG: 49242000 33.1709 112.451 16.8906 112.451 -37.9134 80.9011 16.8906 80.9011 35.3217 GPRESSAVG: 49242000 31.7367 111.835 17.4426 112.446 -38.2028 80.2487 14.4011 81.2591 34.5146 TIMING: 49242000 CPU: 72234.1, 0.00878362/step Wall: 72234.1, 0.00878362/step, 1.84944 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49242000 1877.5024 10355.6248 6850.2008 69.5145 -67881.2263 -711.6222 0.0000 0.0000 22021.6419 -27418.3642 311.1989 -49440.0060 -27236.9628 310.7736 -26.2143 12.1532 310408.5595 10.1931 9.3495 LDB: ============= START OF LOAD BALANCING ============== 72237 LDB: ============== END OF LOAD BALANCING =============== 72237 LDB: =============== DONE WITH MIGRATION ================ 72237 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72237.3 LDB: Largest compute 280 load 0.039312 is 13.1% of average load 0.300304 LDB: Average compute 0.011382 is 3.8% of average load 0.300304 LDB: TIME 72237.3 LOAD: AVG 0.300304 MAX 0.332439 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72237.3 LOAD: AVG 0.300304 MAX 0.332439 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72237.3 LOAD: AVG 0.300304 MAX 0.317976 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72237.3 LDB: =============== DONE WITH MIGRATION ================ 72237.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49242500 434.058 -239.735 207.242 -239.735 276.221 -174.401 207.242 -174.401 -0.719264 GPRESSURE: 49242500 574.921 -283.161 162.117 83.2244 142.846 -139.704 148.459 -60.2268 -31.0782 PRESSAVG: 49242500 46.0143 23.2634 -48.0377 23.2634 -78.9105 -22.5067 -48.0377 -22.5067 21.3817 GPRESSAVG: 49242500 44.1298 25.4954 -50.563 21.599 -77.8886 -22.1134 -47.6204 -23.0314 22.5647 TIMING: 49242500 CPU: 72238.5, 0.00881995/step Wall: 72238.5, 0.00881995/step, 1.85586 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49242500 1866.7819 10471.0375 6829.6018 92.3810 -68129.3512 -605.7665 0.0000 0.0000 22010.5224 -27464.7930 311.0418 -49475.3154 -27289.5017 309.9662 236.5200 228.8963 308830.2717 -3.8382 -3.7313 PRESSURE: 49243000 -377.276 478.086 199.893 478.086 -280.826 -31.2135 199.893 -31.2135 30.899 GPRESSURE: 49243000 -205.934 416.84 201.39 326.318 -364.776 -142.521 324.411 119.656 37.8021 PRESSAVG: 49243000 33.9365 70.8673 32.725 70.8673 -113.765 21.7779 32.725 21.7779 2.8167 GPRESSAVG: 49243000 34.5704 69.3471 33.6958 71.0788 -113.275 20.2919 31.0639 22.1179 1.27948 TIMING: 49243000 CPU: 72242.9, 0.00880723/step Wall: 72242.9, 0.00880723/step, 1.85197 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49243000 1882.0797 10338.8252 6801.7979 85.6041 -67856.8793 -715.8013 0.0000 0.0000 21875.2179 -27589.1558 309.1298 -49464.3737 -27418.9155 309.4590 -209.0676 -177.6358 311154.2288 -25.6707 -25.8085 PRESSURE: 49243500 85.531 26.9263 176.705 26.9263 204.343 -37.2104 176.705 -37.2104 20.1924 GPRESSURE: 49243500 35.2565 158.702 247.279 133.538 109.311 23.2128 28.5824 -189.315 152.63 PRESSAVG: 49243500 59.3731 49.2539 -8.36068 49.2539 -91.1742 -55.6399 -8.36068 -55.6399 5.51961 GPRESSAVG: 49243500 60.0324 50.1634 -8.12638 50.3148 -91.3837 -54.6196 -8.92623 -57.2687 5.34332 TIMING: 49243500 CPU: 72247.4, 0.00885785/step Wall: 72247.4, 0.00885785/step, 1.86138 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49243500 1874.7993 10421.9283 6934.7242 89.3715 -67865.8642 -574.0049 0.0000 0.0000 21799.4999 -27319.5458 308.0597 -49119.0457 -27139.3056 309.9331 103.3553 99.0656 310463.9132 -8.7605 -8.6693 LDB: ============= START OF LOAD BALANCING ============== 72251.1 LDB: ============== END OF LOAD BALANCING =============== 72251.1 LDB: =============== DONE WITH MIGRATION ================ 72251.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72251.4 LDB: Largest compute 280 load 0.042404 is 14.1% of average load 0.301186 LDB: Average compute 0.011420 is 3.8% of average load 0.301186 LDB: TIME 72251.4 LOAD: AVG 0.301186 MAX 0.322689 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72251.4 LOAD: AVG 0.301186 MAX 0.322689 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72251.4 LOAD: AVG 0.301186 MAX 0.319004 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72251.4 LDB: =============== DONE WITH MIGRATION ================ 72251.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49244000 251.1 107.347 -52.8508 107.347 -308.138 -413.327 -52.8508 -413.327 -396.356 GPRESSURE: 49244000 71.8788 218.248 -95.0888 164.049 -268.918 -324.496 46.9263 -501.881 -174.913 PRESSAVG: 49244000 34.7843 56.9152 9.94544 56.9152 -86.5248 -58.1497 9.94544 -58.1497 22.5404 GPRESSAVG: 49244000 34.2065 58.1982 7.30843 55.7333 -84.9369 -57.5126 8.54578 -59.7658 21.4312 TIMING: 49244000 CPU: 72251.8, 0.00881311/step Wall: 72251.8, 0.00881311/step, 1.85075 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49244000 1944.1374 10385.9479 6892.0794 89.5668 -68068.3529 -538.5287 0.0000 0.0000 22091.5533 -27203.5970 312.1869 -49295.1502 -27034.3133 310.8452 -151.1314 -123.9841 309558.8682 -9.7334 -9.7664 PRESSURE: 49244500 -254.537 -3.58043 389.219 -3.58043 -227.539 108.504 389.219 108.504 123.436 GPRESSURE: 49244500 -146.396 -8.01259 302.991 -39.1884 -264.803 118.325 98.605 -70.0833 64.0288 PRESSAVG: 49244500 26.5089 43.7441 -33.9368 43.7441 26.8157 -55.7886 -33.9368 -55.7886 -9.58456 GPRESSAVG: 49244500 26.9966 42.2726 -33.0222 43.9292 25.9736 -56.5156 -34.5527 -57.4576 -8.6504 TIMING: 49244500 CPU: 72256.2, 0.00875802/step Wall: 72256.2, 0.00875802/step, 1.83797 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49244500 1900.1903 10457.2887 6848.8854 81.4974 -67791.1870 -624.5454 0.0000 0.0000 22035.2416 -27092.6289 311.3911 -49127.8706 -26924.9836 312.0517 -119.5469 -115.7232 310844.4512 14.5800 14.7733 WRITING COORDINATES TO DCD FILE AT STEP 49245000 WRITING COORDINATES TO RESTART FILE AT STEP 49245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49245000 20.0505 251.787 50.2992 251.787 -330.413 -424.66 50.2992 -424.66 -91.6413 GPRESSURE: 49245000 213.673 50.2104 99.4537 82.8951 -246.362 -320.706 -46.9639 -669.432 -293.752 PRESSAVG: 49245000 17.8576 71.0867 51.9836 71.0867 -60.7473 -4.02179 51.9836 -4.02179 14.2334 GPRESSAVG: 49245000 19.402 71.5735 52.5681 74.8465 -61.7565 -4.13445 52.5817 -5.30818 14.3415 TIMING: 49245000 CPU: 72260.6, 0.00881145/step Wall: 72260.6, 0.00881145/step, 1.84796 hours remaining, 3769.523438 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: 49245000 1912.1093 10549.5002 6851.0078 85.5742 -67891.9530 -665.3144 0.0000 0.0000 22131.4642 -27027.6118 312.7509 -49159.0760 -26856.2459 312.0501 -134.0013 -108.8134 310219.9477 -9.5521 -9.3377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49245000 LDB: ============= START OF LOAD BALANCING ============== 72265.2 LDB: ============== END OF LOAD BALANCING =============== 72265.2 LDB: =============== DONE WITH MIGRATION ================ 72265.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72265.5 LDB: Largest compute 280 load 0.040547 is 13.5% of average load 0.300085 LDB: Average compute 0.011369 is 3.8% of average load 0.300085 LDB: TIME 72265.5 LOAD: AVG 0.300085 MAX 0.323592 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72265.5 LOAD: AVG 0.300085 MAX 0.323592 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72265.5 LOAD: AVG 0.300085 MAX 0.317913 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72265.5 LDB: =============== DONE WITH MIGRATION ================ 72265.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49245500 109.866 277.465 -10.3459 277.465 -207.8 313.41 -10.3459 313.41 275.337 GPRESSURE: 49245500 188.059 51.9663 -232.994 17.3436 -164.677 397.215 -249.453 255.465 238.769 PRESSAVG: 49245500 19.6145 21.5613 23.6559 21.5613 3.46457 -76.0806 23.6559 -76.0806 -20.2334 GPRESSAVG: 49245500 18.4758 20.813 26.6859 21.1986 4.66054 -77.1396 21.9538 -76.9415 -19.6502 TIMING: 49245500 CPU: 72265, 0.00885289/step Wall: 72265, 0.00885289/step, 1.85542 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49245500 1851.8505 10378.8451 6849.1008 90.3393 -67741.4874 -669.4203 0.0000 0.0000 22089.8357 -27150.9363 312.1626 -49240.7720 -26970.0904 310.7182 59.1344 87.3839 311038.8453 0.9485 1.1620 PRESSURE: 49246000 -260.137 -123.361 231.467 -123.361 248.63 -219.051 231.467 -219.051 -111.153 GPRESSURE: 49246000 -52.9117 -156.284 63.3537 -36.194 27.8985 -267.682 381.785 -11.6462 -68.7051 PRESSAVG: 49246000 3.37546 -10.7444 -39.6736 -10.7444 -38.0198 -34.1357 -39.6736 -34.1357 17.8912 GPRESSAVG: 49246000 5.55898 -9.30797 -41.9979 -10.0137 -39.8607 -34.3179 -39.3936 -33.7996 19.4304 TIMING: 49246000 CPU: 72269.4, 0.00878001/step Wall: 72269.4, 0.00878001/step, 1.83892 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49246000 1859.0805 10421.7733 6841.2321 74.4672 -67951.8206 -555.8290 0.0000 0.0000 21986.6582 -27324.4383 310.7046 -49311.0965 -27152.7128 310.3832 -40.8870 -31.2394 309856.7313 -5.5844 -4.9571 PRESSURE: 49246500 437.677 199.09 76.1675 199.09 -56.5361 285.689 76.1675 285.689 738.331 GPRESSURE: 49246500 269.311 161.23 -37.0897 96.5164 194.996 245.711 22.1675 184.051 712.619 PRESSAVG: 49246500 -11.0014 28.1305 11.7664 28.1305 6.82781 -11.3606 11.7664 -11.3606 55.3492 GPRESSAVG: 49246500 -10.0129 27.814 11.4145 28.8576 7.83272 -12.5675 12.5169 -10.6628 55.7258 TIMING: 49246500 CPU: 72273.8, 0.00882791/step Wall: 72273.8, 0.00882791/step, 1.84773 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49246500 1850.6191 10475.3870 6940.8917 87.6389 -67676.1652 -659.9144 0.0000 0.0000 21773.6095 -27207.9335 307.6939 -48981.5430 -27035.0158 310.2723 373.1571 392.3087 310749.8564 17.0585 17.8485 LDB: ============= START OF LOAD BALANCING ============== 72279.2 LDB: ============== END OF LOAD BALANCING =============== 72279.2 LDB: =============== DONE WITH MIGRATION ================ 72279.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72279.6 LDB: Largest compute 280 load 0.041979 is 14.0% of average load 0.300084 LDB: Average compute 0.011344 is 3.8% of average load 0.300084 LDB: TIME 72279.6 LOAD: AVG 0.300084 MAX 0.329827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72279.6 LOAD: AVG 0.300084 MAX 0.329827 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72279.6 LOAD: AVG 0.300084 MAX 0.317666 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72279.6 LDB: =============== DONE WITH MIGRATION ================ 72279.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49247000 381.25 -96.3761 283.408 -96.3761 -215.456 -112.927 283.408 -112.927 -27.93 GPRESSURE: 49247000 429.234 -22.3252 102.309 34.8413 -225.296 -181.563 288.238 -95.6212 -23.07 PRESSAVG: 49247000 50.3392 59.214 8.06643 59.214 -49.6814 -30.7178 8.06643 -30.7178 -10.1686 GPRESSAVG: 49247000 52.2458 56.8014 8.02703 58.5849 -48.7735 -30.2612 7.01825 -31.6028 -9.28855 TIMING: 49247000 CPU: 72278.2, 0.00880785/step Wall: 72278.2, 0.00880785/step, 1.84231 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49247000 1882.0866 10386.7308 6870.4332 88.0851 -67862.7681 -460.6235 0.0000 0.0000 22170.8949 -26925.1611 313.3081 -49096.0560 -26748.6502 310.9934 45.9547 60.2896 311162.5650 -3.1703 -1.9387 PRESSURE: 49247500 336.566 184.006 198.301 184.006 -87.6415 -374.079 198.301 -374.079 -52.6237 GPRESSURE: 49247500 258.73 156.126 83.0371 122.254 -148.813 -347.634 328.624 -356.214 102.206 PRESSAVG: 49247500 7.30117 37.6744 -24.8869 37.6744 17.1392 0.926268 -24.8869 0.926268 11.614 GPRESSAVG: 49247500 7.17409 40.6273 -25.4158 38.6891 17.2491 1.66476 -24.1009 -0.390058 13.0826 TIMING: 49247500 CPU: 72282.6, 0.0088128/step Wall: 72282.6, 0.0088128/step, 1.84212 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49247500 1868.9928 10369.1440 6877.6957 80.3019 -67689.0467 -642.6090 0.0000 0.0000 21902.3484 -27233.1729 309.5131 -49135.5213 -27061.5961 310.4851 65.4337 70.7075 310197.0716 12.0181 12.5019 PRESSURE: 49248000 -311.254 -458.548 231.632 -458.548 14.9643 -169.29 231.632 -169.29 222.459 GPRESSURE: 49248000 -140.347 -491.956 247.851 -387.322 -34.4431 -299.857 111.619 -196.068 214.441 PRESSAVG: 49248000 -22.0017 27.3099 -1.78138 27.3099 -15.4057 29.1248 -1.78138 29.1248 5.95948 GPRESSAVG: 49248000 -21.3299 27.3395 -2.68357 28.5811 -13.2808 28.6076 -1.03898 29.9288 7.43341 TIMING: 49248000 CPU: 72287.1, 0.0088957/step Wall: 72287.1, 0.0088957/step, 1.85821 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49248000 1901.8639 10359.6234 6899.7855 88.4993 -67627.1991 -558.9892 0.0000 0.0000 22002.0522 -26934.3639 310.9221 -48936.4161 -26748.1097 311.3286 -24.6101 13.2169 312651.1836 -10.4826 -9.0591 PRESSURE: 49248500 154.085 -26.939 -197.633 -26.939 385.012 35.8865 -197.633 35.8865 -477.389 GPRESSURE: 49248500 124.454 5.99578 -274.343 110.48 308.505 86.0164 -224.582 135.211 -340.318 PRESSAVG: 49248500 -10.42 -46.9853 25.4946 -46.9853 2.79867 -68.0932 25.4946 -68.0932 -25.3204 GPRESSAVG: 49248500 -9.92489 -47.7261 25.8092 -47.682 2.32281 -67.5273 25.6408 -69.415 -24.5317 TIMING: 49248500 CPU: 72291.5, 0.00886525/step Wall: 72291.5, 0.00886525/step, 1.85062 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49248500 1870.1227 10396.9546 6922.2182 84.3089 -67900.6398 -601.2756 0.0000 0.0000 21947.7932 -27280.5180 310.1553 -49228.3111 -27113.2412 310.7395 20.5694 30.8806 311105.3911 -10.9806 -10.7113 LDB: ============= START OF LOAD BALANCING ============== 72293.4 LDB: ============== END OF LOAD BALANCING =============== 72293.4 LDB: =============== DONE WITH MIGRATION ================ 72293.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72293.8 LDB: Largest compute 121 load 0.038401 is 12.8% of average load 0.300147 LDB: Average compute 0.011355 is 3.8% of average load 0.300147 LDB: TIME 72293.8 LOAD: AVG 0.300147 MAX 0.325215 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72293.8 LOAD: AVG 0.300147 MAX 0.325215 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72293.8 LOAD: AVG 0.300147 MAX 0.317205 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72293.8 LDB: =============== DONE WITH MIGRATION ================ 72293.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49249000 -435.427 90.8767 313.811 90.8767 664.072 -83.3392 313.811 -83.3392 25.6866 GPRESSURE: 49249000 -277.353 53.2029 365.774 2.60799 636.291 -347.438 260.705 -38.3797 -20.4895 PRESSAVG: 49249000 5.31162 -17.5117 11.1086 -17.5117 9.39909 -51.042 11.1086 -51.042 -4.34773 GPRESSAVG: 49249000 5.49655 -16.7267 11.9195 -16.6148 11.1343 -52.1738 8.79062 -49.8107 -3.69334 TIMING: 49249000 CPU: 72295.9, 0.00881339/step Wall: 72295.9, 0.00881339/step, 1.83857 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49249000 1842.1671 10456.5724 6935.8113 84.9460 -67781.1693 -632.0740 0.0000 0.0000 22009.3762 -27084.3703 311.0256 -49093.7465 -26912.5500 310.7556 84.7771 112.8162 309788.4708 3.4543 4.3125 PRESSURE: 49249500 524.811 -243.177 -116.432 -243.177 -241.942 54.9089 -116.432 54.9089 -499.083 GPRESSURE: 49249500 296.544 -303.657 -84.702 -345.423 -207.407 16.919 58.5123 133.345 -375.785 PRESSAVG: 49249500 70.0172 56.0752 -40.9954 56.0752 4.38728 -56.6034 -40.9954 -56.6034 -19.9658 GPRESSAVG: 49249500 69.7169 55.1963 -40.0116 54.8415 3.30817 -55.0208 -39.8028 -57.1678 -19.7368 TIMING: 49249500 CPU: 72300.3, 0.00878647/step Wall: 72300.3, 0.00878647/step, 1.83173 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49249500 1869.1833 10349.3605 6881.2262 82.6608 -67582.3544 -785.0655 0.0000 0.0000 22076.9367 -27108.0524 311.9803 -49184.9891 -26930.9988 311.4352 -72.0711 -95.5495 311165.6115 18.1462 17.7627 WRITING COORDINATES TO DCD FILE AT STEP 49250000 WRITING COORDINATES TO RESTART FILE AT STEP 49250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49250000 121.62 -278.386 137.777 -278.386 301.199 146.067 137.777 146.067 250.031 GPRESSURE: 49250000 62.3163 -332.116 185.339 -165.671 445.541 239.321 -75.8473 131.192 219.956 PRESSAVG: 49250000 96.3108 34.9676 84.7432 34.9676 -74.697 -4.63838 84.7432 -4.63838 -4.9795 GPRESSAVG: 49250000 94.1575 35.0778 85.3154 35.7239 -76.4095 -4.25272 83.273 -3.63439 -5.97336 TIMING: 49250000 CPU: 72304.7, 0.00883001/step Wall: 72304.7, 0.00883001/step, 1.83958 hours remaining, 3769.523438 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: 49250000 1828.6992 10353.4787 6896.6710 78.0063 -67788.3709 -587.3840 0.0000 0.0000 21876.3497 -27342.5500 309.1457 -49218.8997 -27169.2747 310.8521 224.2833 242.6042 310516.0083 5.5448 3.9249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49250000 LDB: ============= START OF LOAD BALANCING ============== 72307.5 LDB: ============== END OF LOAD BALANCING =============== 72307.5 LDB: =============== DONE WITH MIGRATION ================ 72307.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72307.9 LDB: Largest compute 280 load 0.039187 is 13.0% of average load 0.301597 LDB: Average compute 0.011414 is 3.8% of average load 0.301597 LDB: TIME 72307.9 LOAD: AVG 0.301597 MAX 0.331379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72307.9 LOAD: AVG 0.301597 MAX 0.331379 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72307.9 LOAD: AVG 0.301597 MAX 0.31967 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72307.9 LDB: =============== DONE WITH MIGRATION ================ 72307.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49250500 -305.593 -250.992 187.694 -250.992 -206.804 145.152 187.694 145.152 370.771 GPRESSURE: 49250500 -268.322 -157.543 221.511 -160.946 -235.816 91.9504 62.1618 129.332 395.11 PRESSAVG: 49250500 65.2961 -32.9134 41.0984 -32.9134 -37.4922 -38.9523 41.0984 -38.9523 -8.44355 GPRESSAVG: 49250500 67.2508 -32.7962 39.8502 -33.7821 -36.6514 -38.1074 42.8643 -37.2404 -5.86079 TIMING: 49250500 CPU: 72309.1, 0.00883956/step Wall: 72309.1, 0.00883956/step, 1.84035 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49250500 1883.0935 10284.4728 6801.4699 86.3406 -67491.0938 -809.5090 0.0000 0.0000 21968.8446 -27276.3814 310.4528 -49245.2260 -27109.4557 309.2312 -47.2090 -36.3427 309835.6643 6.4534 8.2462 PRESSURE: 49251000 -336.903 -223.246 106.812 -223.246 -418.313 -306.469 106.812 -306.469 -278.583 GPRESSURE: 49251000 -161.252 -347.382 22.6577 -314.707 -495.574 -95.5154 213.413 -361.476 -317.262 PRESSAVG: 49251000 43.4185 -80.2562 35.2944 -80.2562 -26.6879 -28.5305 35.2944 -28.5305 22.854 GPRESSAVG: 49251000 42.5507 -79.3481 35.26 -80.4056 -26.4145 -27.4387 35.7941 -28.9655 21.806 TIMING: 49251000 CPU: 72313.5, 0.00878884/step Wall: 72313.5, 0.00878884/step, 1.82857 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49251000 1909.1160 10512.8493 6849.5320 77.7833 -67700.6249 -779.6110 0.0000 0.0000 21895.5562 -27235.3993 309.4172 -49130.9554 -27062.1871 310.3543 -344.5996 -324.6961 310384.4200 13.1949 12.6474 PRESSURE: 49251500 378.97 321.915 -168.996 321.915 -344.423 -145.381 -168.996 -145.381 -225.098 GPRESSURE: 49251500 341.965 251.126 -70.1637 265.45 -307.455 -49.0252 -132.217 -248.447 -167.816 PRESSAVG: 49251500 55.9673 11.9799 44.995 11.9799 -53.9827 -48.6188 44.995 -48.6188 -24.6248 GPRESSAVG: 49251500 57.1857 10.1436 45.2271 13.2057 -53.8109 -50.1859 46.4354 -48.4781 -22.2004 TIMING: 49251500 CPU: 72317.9, 0.00882502/step Wall: 72317.9, 0.00882502/step, 1.83487 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49251500 1931.3917 10419.5619 6848.5554 76.2847 -67779.9846 -551.5402 0.0000 0.0000 21833.1362 -27222.5948 308.5351 -49055.7310 -27055.2514 310.6404 -63.5173 -44.4353 311547.3902 -7.5467 -6.2752 LDB: ============= START OF LOAD BALANCING ============== 72321.6 LDB: ============== END OF LOAD BALANCING =============== 72321.6 LDB: =============== DONE WITH MIGRATION ================ 72321.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72322 LDB: Largest compute 2460 load 0.039154 is 13.0% of average load 0.300124 LDB: Average compute 0.011386 is 3.8% of average load 0.300124 LDB: TIME 72322 LOAD: AVG 0.300124 MAX 0.322546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72322 LOAD: AVG 0.300124 MAX 0.322546 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72322 LOAD: AVG 0.300124 MAX 0.317874 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72322 LDB: =============== DONE WITH MIGRATION ================ 72322 Info: useSync: 1 useProxySync: 0 PRESSURE: 49252000 -542.087 -21.3655 -297.751 -21.3655 -361.575 -152.822 -297.751 -152.822 -227.385 GPRESSURE: 49252000 -436.915 -54.5737 -320.153 175.894 -369.712 -138.964 -177.053 62.6277 -284.899 PRESSAVG: 49252000 45.9911 -43.7426 10.6925 -43.7426 -32.0582 -38.0535 10.6925 -38.0535 -23.41 GPRESSAVG: 49252000 46.3659 -44.2323 10.659 -44.1037 -32.6841 -38.7913 9.84895 -39.2681 -25.4481 TIMING: 49252000 CPU: 72322.4, 0.00884746/step Wall: 72322.4, 0.00884746/step, 1.83831 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49252000 1942.0125 10424.0736 6866.7489 78.2175 -67834.5323 -723.9348 0.0000 0.0000 21903.3201 -27344.0944 309.5269 -49247.4145 -27175.1946 310.1200 -377.0157 -363.8420 311026.6096 -3.1590 -3.9221 PRESSURE: 49252500 -466.772 351.421 206.964 351.421 -433.684 -192.173 206.964 -192.173 11.2055 GPRESSURE: 49252500 -396.61 401.199 149.637 430.745 -499.743 -191.7 209.67 -349.78 8.36713 PRESSAVG: 49252500 54.9192 17.4668 10.9917 17.4668 -43.6237 -2.7959 10.9917 -2.7959 14.1901 GPRESSAVG: 49252500 54.4768 15.745 8.45688 17.5809 -42.878 -2.08798 11.5917 -2.36786 14.3329 TIMING: 49252500 CPU: 72326.8, 0.00887006/step Wall: 72326.8, 0.00887006/step, 1.84177 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49252500 1880.4696 10384.8349 6821.9409 81.1285 -67765.2503 -771.3412 0.0000 0.0000 21904.1376 -27464.0800 309.5384 -49368.2176 -27295.1839 310.0070 -296.4167 -295.9952 310536.1763 8.4952 8.6439 PRESSURE: 49253000 79.9796 -219.929 3.52446 -219.929 -344.742 170.027 3.52446 170.027 -456.113 GPRESSURE: 49253000 -15.6055 -354.746 107.612 -28.6589 -207.993 61.5666 -69.991 367.844 -407.27 PRESSAVG: 49253000 58.5956 -28.3893 0.507851 -28.3893 -42.3651 -32.2722 0.507851 -32.2722 -6.37439 GPRESSAVG: 49253000 58.0935 -27.3724 -0.816537 -28.4985 -39.9274 -34.5652 0.130563 -32.548 -5.99896 TIMING: 49253000 CPU: 72331.2, 0.00883958/step Wall: 72331.2, 0.00883958/step, 1.83421 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49253000 1823.3466 10289.4106 6812.9371 80.1366 -67616.8186 -844.0044 0.0000 0.0000 22035.3959 -27419.5962 311.3933 -49454.9921 -27230.2126 309.0577 -240.2919 -210.2897 311065.2699 3.2854 4.0557 LDB: ============= START OF LOAD BALANCING ============== 72335.8 LDB: ============== END OF LOAD BALANCING =============== 72335.8 LDB: =============== DONE WITH MIGRATION ================ 72335.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72336.1 LDB: Largest compute 121 load 0.039209 is 13.1% of average load 0.300006 LDB: Average compute 0.011361 is 3.8% of average load 0.300006 LDB: TIME 72336.1 LOAD: AVG 0.300006 MAX 0.329184 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72336.1 LOAD: AVG 0.300006 MAX 0.329184 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72336.1 LOAD: AVG 0.300006 MAX 0.317091 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72336.2 LDB: =============== DONE WITH MIGRATION ================ 72336.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49253500 202.684 457.23 113.504 457.23 227.402 161.826 113.504 161.826 553.72 GPRESSURE: 49253500 95.037 172.308 187.605 164.621 434.356 126.366 224.187 140.89 492.988 PRESSAVG: 49253500 32.4946 -39.1008 2.11062 -39.1008 -16.7399 16.2433 2.11062 16.2433 24.7248 GPRESSAVG: 49253500 32.0445 -40.0001 1.33802 -37.8796 -16.2267 15.9487 0.840318 16.5544 24.5936 TIMING: 49253500 CPU: 72335.6, 0.00885009/step Wall: 72335.6, 0.00885009/step, 1.83516 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49253500 1833.6753 10347.4522 6846.3505 82.1357 -67816.1164 -499.2284 0.0000 0.0000 21916.8275 -27288.9035 309.7178 -49205.7310 -27114.7974 310.4442 327.9353 340.7937 311849.8840 13.4932 13.4705 PRESSURE: 49254000 195.948 241.88 1.02407 241.88 283.981 -252.348 1.02407 -252.348 -1010.54 GPRESSURE: 49254000 332.922 169.517 136.135 162.966 285.294 -239.255 -82.5432 -49.1913 -1025.21 PRESSAVG: 49254000 -42.9004 -6.61648 59.3777 -6.61648 -1.60844 100.455 59.3777 100.455 -13.5642 GPRESSAVG: 49254000 -41.1567 -5.30574 60.8352 -6.62946 -2.66417 101.587 58.7885 97.5735 -13.8671 TIMING: 49254000 CPU: 72340.1, 0.00888557/step Wall: 72340.1, 0.00888557/step, 1.84129 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49254000 1873.7110 10312.4805 6778.7026 88.6543 -67821.9707 -755.3650 0.0000 0.0000 22126.4662 -27397.3211 312.6803 -49523.7873 -27224.4126 309.3809 -176.8716 -135.6638 310422.2136 -19.3577 -19.2293 PRESSURE: 49254500 518.302 3.55056 189.395 3.55056 414.573 420.557 189.395 420.557 685.809 GPRESSURE: 49254500 496.826 -12.7976 -45.5838 -267.659 514.707 340.995 23.3241 296.375 549.422 PRESSAVG: 49254500 30.5856 -21.2487 -15.2247 -21.2487 -80.1174 61.4841 -15.2247 61.4841 0.0816286 GPRESSAVG: 49254500 31.0007 -19.7265 -15.2176 -21.5731 -81.6332 61.5655 -14.9375 61.5738 1.63337 TIMING: 49254500 CPU: 72344.5, 0.00885714/step Wall: 72344.5, 0.00885714/step, 1.83417 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49254500 1881.6932 10312.4856 6761.3706 90.6636 -67968.2151 -439.5328 0.0000 0.0000 21705.7690 -27655.7660 306.7352 -49361.5350 -27485.9305 308.9973 539.5613 520.3185 310970.3060 -16.4834 -16.3331 LDB: ============= START OF LOAD BALANCING ============== 72349.9 LDB: ============== END OF LOAD BALANCING =============== 72349.9 LDB: =============== DONE WITH MIGRATION ================ 72349.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72350.3 LDB: Largest compute 280 load 0.041442 is 13.8% of average load 0.299953 LDB: Average compute 0.011389 is 3.8% of average load 0.299953 LDB: TIME 72350.3 LOAD: AVG 0.299953 MAX 0.319774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72350.3 LOAD: AVG 0.299953 MAX 0.319774 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72350.3 LOAD: AVG 0.299953 MAX 0.317541 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72350.3 LDB: =============== DONE WITH MIGRATION ================ 72350.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49255000 WRITING COORDINATES TO RESTART FILE AT STEP 49255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49255000 127.137 263.384 387.386 263.384 143.671 -216.77 387.386 -216.77 -255.706 GPRESSURE: 49255000 -107.946 330.871 178.395 313.017 389.144 -250.977 287.217 -349.272 -246.199 PRESSAVG: 49255000 50.9176 -25.2261 7.26056 -25.2261 -82.2617 10.1973 7.26056 10.1973 -0.594978 GPRESSAVG: 49255000 50.0848 -25.0418 9.55905 -25.8314 -81.92 10.5487 5.06939 10.325 0.0872923 TIMING: 49255000 CPU: 72348.9, 0.00882774/step Wall: 72348.9, 0.00882774/step, 1.82685 hours remaining, 3769.523438 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: 49255000 1932.3146 10408.5419 6833.5032 83.4214 -67997.7405 -481.5812 0.0000 0.0000 21872.0606 -27349.4798 309.0851 -49221.5404 -27192.9758 308.5865 5.0340 11.6660 309899.7469 -10.6464 -10.5826 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49255000 PRESSURE: 49255500 323.334 116.055 415.598 116.055 525.618 -297.19 415.598 -297.19 345.695 GPRESSURE: 49255500 384.853 -19.329 262.223 50.7256 579.344 -148.469 342.444 -107.265 251.422 PRESSAVG: 49255500 112.246 -55.2272 42.5699 -55.2272 -57.1727 70.1944 42.5699 70.1944 15.4726 GPRESSAVG: 49255500 113.616 -57.4922 42.2948 -54.3856 -55.8984 70.4627 44.4495 68.6426 13.1811 TIMING: 49255500 CPU: 72353.3, 0.00882646/step Wall: 72353.3, 0.00882646/step, 1.82536 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49255500 1877.5936 10460.7470 6869.5391 85.3119 -68147.2599 -363.4626 0.0000 0.0000 22031.9979 -27185.5331 311.3453 -49217.5310 -27021.4550 310.2704 398.2159 405.2064 309813.9593 23.5152 23.6330 PRESSURE: 49256000 419.284 -191.404 -213.11 -191.404 -57.874 -38.3993 -213.11 -38.3993 -312.707 GPRESSURE: 49256000 559.352 -246.609 -300.22 -339.238 -82.7108 -189.354 -87.5311 113.77 -407.647 PRESSAVG: 49256000 71.0746 40.0123 44.8694 40.0123 21.5083 27.7368 44.8694 27.7368 -1.35932 GPRESSAVG: 49256000 70.0433 37.9272 43.4332 40.1571 20.757 28.4682 47.2665 28.5937 -0.247367 TIMING: 49256000 CPU: 72357.8, 0.0088941/step Wall: 72357.8, 0.0088941/step, 1.83811 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49256000 1867.2970 10470.0262 6836.6616 80.0580 -67588.3851 -780.7849 0.0000 0.0000 21949.5960 -27165.5312 310.1808 -49115.1272 -26983.8202 312.0139 16.2346 22.9979 309828.9334 30.4078 30.1843 PRESSURE: 49256500 -126.752 163.782 -183.329 163.782 23.8061 106.542 -183.329 106.542 28.5904 GPRESSURE: 49256500 -102.321 72.4397 -207.997 225.981 58.9567 74.1561 -205.19 -88.4834 -37.1512 PRESSAVG: 49256500 49.3294 22.0419 -28.2855 22.0419 -70.0782 -16.2269 -28.2855 -16.2269 11.4587 GPRESSAVG: 49256500 47.7218 20.5136 -27.7363 23.6846 -71.1699 -17.2495 -28.1302 -17.6598 11.5442 TIMING: 49256500 CPU: 72362.2, 0.00887106/step Wall: 72362.2, 0.00887107/step, 1.83212 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49256500 1847.6457 10296.3880 6844.5224 78.4699 -67409.7065 -878.5147 0.0000 0.0000 22136.2708 -27084.9244 312.8188 -49221.1952 -26913.2026 310.2350 -24.7853 -26.8384 310960.5987 -3.0967 -3.9680 LDB: ============= START OF LOAD BALANCING ============== 72364.2 LDB: ============== END OF LOAD BALANCING =============== 72364.2 LDB: =============== DONE WITH MIGRATION ================ 72364.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72364.5 LDB: Largest compute 2542 load 0.039391 is 13.1% of average load 0.300205 LDB: Average compute 0.011392 is 3.8% of average load 0.300205 LDB: TIME 72364.5 LOAD: AVG 0.300205 MAX 0.331234 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72364.5 LOAD: AVG 0.300205 MAX 0.331234 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72364.5 LOAD: AVG 0.300205 MAX 0.316928 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72364.5 LDB: =============== DONE WITH MIGRATION ================ 72364.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49257000 429.095 -4.60697 188.386 -4.60697 -238.739 -32.3833 188.386 -32.3833 -45.5403 GPRESSURE: 49257000 285.263 -54.4204 95.0628 -138.598 -186.686 -91.4623 276.236 23.8229 64.1061 PRESSAVG: 49257000 73.6663 -11.2265 -1.36409 -11.2265 -11.5443 -17.4115 -1.36409 -17.4115 -9.12131 GPRESSAVG: 49257000 72.3432 -10.8136 -4.0783 -10.0825 -11.7408 -16.4565 -3.34195 -15.6175 -7.9773 TIMING: 49257000 CPU: 72366.6, 0.00881499/step Wall: 72366.6, 0.00881499/step, 1.81932 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49257000 1874.8699 10468.3636 6833.9197 81.2156 -67880.7494 -583.3702 0.0000 0.0000 21957.8628 -27247.8879 310.2976 -49205.7507 -27086.5612 310.3109 48.2719 54.2277 309684.3123 17.6669 17.5417 PRESSURE: 49257500 -133.622 348.502 292.219 348.502 145.021 -67.4641 292.219 -67.4641 19.8658 GPRESSURE: 49257500 -149.136 394.145 226.654 109.676 229.623 -90.3711 249.482 -146.898 50.6037 PRESSAVG: 49257500 9.95931 37.5636 -34.4651 37.5636 45.8992 21.5747 -34.4651 21.5747 -8.27234 GPRESSAVG: 49257500 11.0763 34.7955 -32.771 36.763 45.5727 22.6624 -35.6785 20.5613 -9.31247 TIMING: 49257500 CPU: 72371, 0.00880179/step Wall: 72371, 0.00880179/step, 1.81537 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49257500 1830.8188 10425.8387 6853.0160 83.6317 -67886.3989 -533.6279 0.0000 0.0000 21860.8541 -27365.8675 308.9268 -49226.7216 -27194.0980 310.5349 10.4218 43.6972 311363.0426 15.8621 15.7789 PRESSURE: 49258000 4.79449 201.656 140.225 201.656 162.55 208.576 140.225 208.576 16.9104 GPRESSURE: 49258000 65.4689 -8.34088 254.618 164.727 262.628 212.952 115.227 132.309 -94.1614 PRESSAVG: 49258000 49.9957 16.7076 16.0622 16.7076 -2.56053 47.2216 16.0622 47.2216 7.22803 GPRESSAVG: 49258000 50.0297 18.2289 16.918 17.2003 -2.60902 46.3108 13.9595 47.8915 8.17757 TIMING: 49258000 CPU: 72375.4, 0.00876496/step Wall: 72375.4, 0.00876496/step, 1.80655 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49258000 1876.2286 10420.0124 6853.7663 71.4951 -67718.1486 -708.0434 0.0000 0.0000 21995.3039 -27209.3856 310.8267 -49204.6895 -27028.3318 311.0807 61.4183 77.9784 310142.4464 18.2211 18.5328 LDB: ============= START OF LOAD BALANCING ============== 72378.2 LDB: ============== END OF LOAD BALANCING =============== 72378.2 LDB: =============== DONE WITH MIGRATION ================ 72378.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72378.6 LDB: Largest compute 110 load 0.040934 is 13.6% of average load 0.300600 LDB: Average compute 0.011360 is 3.8% of average load 0.300600 LDB: TIME 72378.6 LOAD: AVG 0.3006 MAX 0.327126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72378.6 LOAD: AVG 0.3006 MAX 0.327126 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72378.6 LOAD: AVG 0.3006 MAX 0.318086 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72378.6 LDB: =============== DONE WITH MIGRATION ================ 72378.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49258500 -343.481 -88.5511 23.3374 -88.5511 -128.639 -120.33 23.3374 -120.33 -100.987 GPRESSURE: 49258500 -427.036 -173.896 40.5761 -226.218 -210.778 -105.747 -25.0827 -127.61 10.2117 PRESSAVG: 49258500 -21.1377 55.2041 20.3593 55.2041 36.2856 -11.5051 20.3593 -11.5051 -23.8037 GPRESSAVG: 49258500 -21.2408 54.8499 23.3647 56.2608 36.9738 -11.2875 22.4418 -12.259 -25.0083 TIMING: 49258500 CPU: 72379.8, 0.00882365/step Wall: 72379.8, 0.00882365/step, 1.81743 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49258500 1879.7854 10394.2276 6924.9717 100.3424 -67858.4874 -702.4911 0.0000 0.0000 21852.9745 -27408.6770 308.8154 -49261.6515 -27230.8695 310.9554 -191.0358 -209.2005 311956.1803 -2.8852 -3.0918 PRESSURE: 49259000 -277.704 -335.488 268.043 -335.488 -688.537 -454.8 268.043 -454.8 7.4679 GPRESSURE: 49259000 -129.772 -442.795 240.806 -477.406 -673.306 -359.95 223.962 -325.296 -94.2977 PRESSAVG: 49259000 -35.7933 16.9667 19.2667 16.9667 -11.8274 -70.6199 19.2667 -70.6199 -0.810582 GPRESSAVG: 49259000 -35.3125 15.8247 18.5678 17.7494 -9.14746 -69.0243 17.0903 -67.8987 -0.140492 TIMING: 49259000 CPU: 72384.2, 0.00878028/step Wall: 72384.2, 0.00878028/step, 1.80727 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49259000 1922.9991 10398.3547 6852.8343 90.3208 -67808.2891 -658.0086 0.0000 0.0000 21989.7526 -27212.0361 310.7483 -49201.7887 -27039.1360 310.2371 -319.5911 -299.1252 310567.9408 -16.1438 -14.8668 PRESSURE: 49259500 -31.7874 -119.068 -137.565 -119.068 -194.566 200.991 -137.565 200.991 -162.444 GPRESSURE: 49259500 -24.0632 -74.216 -140.201 -290.607 -97.2843 215.697 278.001 145.933 -222.501 PRESSAVG: 49259500 47.4492 -81.1951 -52.3871 -81.1951 -9.47758 -72.6811 -52.3871 -72.6811 -21.9147 GPRESSAVG: 49259500 46.2371 -80.1747 -52.5635 -83.0532 -10.3394 -73.8371 -53.0651 -72.3676 -21.5254 TIMING: 49259500 CPU: 72388.6, 0.00877716/step Wall: 72388.6, 0.00877716/step, 1.80541 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49259500 1873.9599 10424.4318 6803.2547 83.7523 -68004.6194 -612.7725 0.0000 0.0000 21988.5653 -27443.4279 310.7315 -49431.9933 -27278.4696 310.6944 -129.5990 -114.6160 310364.7160 5.3523 4.7908 LDB: ============= START OF LOAD BALANCING ============== 72392.3 LDB: ============== END OF LOAD BALANCING =============== 72392.3 LDB: =============== DONE WITH MIGRATION ================ 72392.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72392.6 LDB: Largest compute 2542 load 0.040035 is 13.3% of average load 0.300716 LDB: Average compute 0.011388 is 3.8% of average load 0.300716 LDB: TIME 72392.6 LOAD: AVG 0.300716 MAX 0.332856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72392.6 LOAD: AVG 0.300716 MAX 0.332856 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72392.6 LOAD: AVG 0.300716 MAX 0.318104 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72392.6 LDB: =============== DONE WITH MIGRATION ================ 72392.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49260000 WRITING COORDINATES TO RESTART FILE AT STEP 49260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49260000 442.662 -130.301 -111.498 -130.301 363.077 -9.85858 -111.498 -9.85858 -269.114 GPRESSURE: 49260000 454.242 118.769 -151.254 122.281 332.65 -129.633 64.6275 125.997 -215.73 PRESSAVG: 49260000 -8.38222 18.9076 -36.3533 18.9076 15.666 -37.392 -36.3533 -37.392 3.48874 GPRESSAVG: 49260000 -7.09453 19.8567 -38.3363 20.3937 14.6066 -37.7927 -32.1288 -37.834 4.41878 TIMING: 49260000 CPU: 72393, 0.00883121/step Wall: 72393, 0.00883121/step, 1.8153 hours remaining, 3769.523438 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: 49260000 1809.0796 10342.3548 6846.3564 97.1726 -67848.4115 -593.6260 0.0000 0.0000 21956.4776 -27390.5966 310.2781 -49347.0741 -27217.6277 310.0897 178.8750 190.3874 310257.7984 3.5909 3.9769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49260000 PRESSURE: 49260500 -221.272 -120.965 357.195 -120.965 121.404 -93.9306 357.195 -93.9306 -487.417 GPRESSURE: 49260500 -89.3596 -218.619 225.826 -70.9202 109.67 -277.296 466.692 -254.978 -505.161 PRESSAVG: 49260500 42.8725 -3.94719 53.9167 -3.94719 -114.102 -78.178 53.9167 -78.178 -16.9924 GPRESSAVG: 49260500 43.7416 -6.92495 54.9509 -4.22459 -112.399 -79.2618 53.3787 -78.2287 -16.7483 TIMING: 49260500 CPU: 72397.4, 0.00881823/step Wall: 72397.4, 0.00881823/step, 1.81141 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49260500 1851.5222 10361.9155 6736.9641 79.3591 -67658.3541 -642.0691 0.0000 0.0000 21857.5633 -27413.0990 308.8803 -49270.6623 -27241.1046 309.1201 -195.7618 -161.6171 311897.7456 -29.4072 -28.4684 PRESSURE: 49261000 -399.265 -275.387 -68.1996 -275.387 -900.244 -15.7863 -68.1996 -15.7863 70.3017 GPRESSURE: 49261000 -429.757 -308.106 -115.627 -180.749 -714.793 22.8038 -220.72 -90.9285 -59.2685 PRESSAVG: 49261000 27.2026 -33.4883 -6.54514 -33.4883 -5.92184 -52.6458 -6.54514 -52.6458 5.08317 GPRESSAVG: 49261000 27.1166 -30.945 -5.66828 -33.6394 -7.04119 -55.7164 -6.24901 -52.4544 7.33399 TIMING: 49261000 CPU: 72401.8, 0.00878061/step Wall: 72401.8, 0.00878061/step, 1.80246 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49261000 1776.4125 10329.8730 6827.0359 83.6088 -67543.7690 -831.4489 0.0000 0.0000 21949.7040 -27408.5837 310.1824 -49358.2877 -27233.2771 309.5160 -409.7360 -401.2728 311703.7573 8.7880 9.1365 LDB: ============= START OF LOAD BALANCING ============== 72406.4 LDB: ============== END OF LOAD BALANCING =============== 72406.4 LDB: =============== DONE WITH MIGRATION ================ 72406.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72406.7 LDB: Largest compute 78 load 0.038040 is 12.7% of average load 0.300498 LDB: Average compute 0.011365 is 3.8% of average load 0.300498 LDB: TIME 72406.7 LOAD: AVG 0.300498 MAX 0.324356 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72406.7 LOAD: AVG 0.300498 MAX 0.324356 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72406.7 LOAD: AVG 0.300498 MAX 0.31821 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72406.7 LDB: =============== DONE WITH MIGRATION ================ 72406.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49261500 57.0592 -18.7494 19.6825 -18.7494 -47.5698 -33.3108 19.6825 -33.3108 50.7083 GPRESSURE: 49261500 100.635 61.1131 -98.0979 42.5104 69.5721 18.5482 27.6236 -53.3972 -59.2547 PRESSAVG: 49261500 49.185 -11.7282 -46.1789 -11.7282 -41.5431 -36.0126 -46.1789 -36.0126 22.7517 GPRESSAVG: 49261500 49.0133 -11.2557 -46.0849 -12.0329 -41.3798 -36.5272 -44.6587 -36.2721 21.7789 TIMING: 49261500 CPU: 72406.2, 0.00879158/step Wall: 72406.2, 0.00879158/step, 1.80349 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49261500 1844.0823 10331.2191 6856.8003 91.5649 -67436.4829 -661.5765 0.0000 0.0000 21831.0716 -27143.3214 308.5059 -48974.3929 -26972.4524 310.0319 20.0659 36.9841 311801.7817 10.1312 9.8041 PRESSURE: 49262000 68.6275 331.345 -172.443 331.345 -206.597 233.002 -172.443 233.002 500.461 GPRESSURE: 49262000 198.626 445.255 -156.224 212.417 -227.536 240.593 -158.471 60.7039 467.029 PRESSAVG: 49262000 18.1023 30.0843 8.67669 30.0843 16.7698 -43.2119 8.67669 -43.2119 -27.1521 GPRESSAVG: 49262000 17.3586 28.6994 7.70236 28.9131 15.3859 -43.8263 8.12041 -42.5236 -26.1623 TIMING: 49262000 CPU: 72410.6, 0.00881714/step Wall: 72410.6, 0.00881714/step, 1.80751 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49262000 1859.9932 10338.0337 6859.7327 88.6021 -67551.6753 -696.4472 0.0000 0.0000 21893.1999 -27208.5610 309.3839 -49101.7609 -27035.6911 310.2146 120.8307 146.0396 311613.8728 2.5734 2.1941 PRESSURE: 49262500 223.262 -67.2964 -325.053 -67.2964 -275.782 3.08285 -325.053 3.08285 307.607 GPRESSURE: 49262500 203.613 120.341 -223.893 34.3059 -225.801 84.9506 -367.013 -141.763 302.838 PRESSAVG: 49262500 8.29537 25.925 -33.3521 25.925 -32.554 -64.9649 -33.3521 -64.9649 -9.95897 GPRESSAVG: 49262500 8.91264 25.2404 -33.8231 27.1406 -33.8068 -62.1185 -30.592 -66.3234 -9.49922 TIMING: 49262500 CPU: 72415, 0.00878274/step Wall: 72415, 0.00878274/step, 1.79924 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49262500 1904.7431 10481.4116 6832.7091 84.0911 -67881.5516 -550.4493 0.0000 0.0000 21859.7007 -27269.3453 308.9105 -49129.0459 -27097.5283 310.3196 85.0290 93.5500 312077.9354 -11.4059 -11.4645 LDB: ============= START OF LOAD BALANCING ============== 72420.5 LDB: ============== END OF LOAD BALANCING =============== 72420.5 LDB: =============== DONE WITH MIGRATION ================ 72420.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72420.8 LDB: Largest compute 280 load 0.040082 is 13.3% of average load 0.301184 LDB: Average compute 0.011384 is 3.8% of average load 0.301184 LDB: TIME 72420.8 LOAD: AVG 0.301184 MAX 0.326097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72420.8 LOAD: AVG 0.301184 MAX 0.326097 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72420.8 LOAD: AVG 0.301184 MAX 0.318992 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72420.8 LDB: =============== DONE WITH MIGRATION ================ 72420.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49263000 889.72 -173.228 -317.807 -173.228 167.043 -92.9081 -317.807 -92.9081 38.6547 GPRESSURE: 49263000 857.237 -148.941 -210.834 -109.849 301.46 -119.324 -321.943 2.34594 -11.8855 PRESSAVG: 49263000 75.2552 18.4081 -11.9713 18.4081 -1.93792 -91.1738 -11.9713 -91.1738 -29.0643 GPRESSAVG: 49263000 75.0145 18.4375 -9.92452 18.613 -2.65052 -91.3735 -12.7491 -93.5208 -28.8519 TIMING: 49263000 CPU: 72419.4, 0.00883157/step Wall: 72419.4, 0.00883157/step, 1.80802 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49263000 1860.3891 10465.2863 6816.6954 88.9530 -68070.7159 -461.6052 0.0000 0.0000 22040.5506 -27260.4468 311.4662 -49300.9974 -27082.3443 312.1820 365.1392 382.2705 309548.0136 14.7510 14.5040 PRESSURE: 49263500 -56.4574 -99.2045 -309.88 -99.2045 -121.769 -221.222 -309.88 -221.222 -397.764 GPRESSURE: 49263500 -58.1889 -211.692 -121.243 -49.2517 -126.243 -117.236 -277.75 -303.54 -457.186 PRESSAVG: 49263500 23.2669 -22.4043 18.9343 -22.4043 -21.8657 -74.393 18.9343 -74.393 24.3993 GPRESSAVG: 49263500 22.031 -23.3135 17.9374 -23.3592 -20.9587 -72.5926 18.3669 -75.9307 22.7199 TIMING: 49263500 CPU: 72423.8, 0.00881831/step Wall: 72423.8, 0.00881831/step, 1.80408 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49263500 1853.9259 10509.7340 6805.4240 83.6645 -67802.0285 -763.5477 0.0000 0.0000 22074.8570 -27237.9707 311.9510 -49312.8277 -27068.1795 311.3856 -191.9968 -213.8728 309584.7637 8.6001 7.9308 PRESSURE: 49264000 378.497 333.283 -90.9697 333.283 213.001 -94.8199 -90.9697 -94.8199 420.457 GPRESSURE: 49264000 326.146 410.885 -132.79 255.78 337.544 -97.8946 -107.13 -184.655 413.194 PRESSAVG: 49264000 -7.54831 -29.4547 -4.67326 -29.4547 -23.7853 -48.0165 -4.67326 -48.0165 0.852821 GPRESSAVG: 49264000 -7.56203 -27.3427 -5.11848 -30.4998 -23.7429 -46.5974 -4.48377 -48.0613 -0.233727 TIMING: 49264000 CPU: 72428.2, 0.00884166/step Wall: 72428.2, 0.00884166/step, 1.80763 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49264000 1932.7128 10436.5399 6828.8819 83.7208 -68120.2497 -457.5986 0.0000 0.0000 22115.3656 -27180.6273 312.5234 -49295.9929 -27007.7752 311.3593 337.3185 358.9613 310018.7172 -10.1603 -10.5129 PRESSURE: 49264500 -244.058 119.001 314.239 119.001 -55.9902 137.834 314.239 137.834 115.035 GPRESSURE: 49264500 -128.075 6.24641 277.587 25.1272 -90.1871 147.13 281.885 149.662 111.79 PRESSAVG: 49264500 62.3059 -30.6471 8.27763 -30.6471 -33.9112 -64.5725 8.27763 -64.5725 25.9107 GPRESSAVG: 49264500 60.783 -29.7334 9.96443 -28.7437 -32.4547 -65.2795 7.19425 -65.8467 26.0352 TIMING: 49264500 CPU: 72432.7, 0.00882248/step Wall: 72432.7, 0.00882248/step, 1.80248 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49264500 1875.8338 10423.1776 6856.8797 90.6100 -67765.9511 -741.8966 0.0000 0.0000 22062.3445 -27199.0022 311.7741 -49261.3467 -27026.7811 311.0684 -61.6710 -35.4909 310091.6074 18.1018 18.1211 LDB: ============= START OF LOAD BALANCING ============== 72434.6 LDB: ============== END OF LOAD BALANCING =============== 72434.6 LDB: =============== DONE WITH MIGRATION ================ 72434.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72435 LDB: Largest compute 280 load 0.044027 is 14.6% of average load 0.301024 LDB: Average compute 0.011369 is 3.8% of average load 0.301024 LDB: TIME 72435 LOAD: AVG 0.301024 MAX 0.323487 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72435 LOAD: AVG 0.301024 MAX 0.323487 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72435 LOAD: AVG 0.301024 MAX 0.318617 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72435 LDB: =============== DONE WITH MIGRATION ================ 72435 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49265000 WRITING COORDINATES TO RESTART FILE AT STEP 49265000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49265000 -202.723 196.509 147.941 196.509 24.1786 -291.186 147.941 -291.186 -478.412 GPRESSURE: 49265000 -171.488 105.002 115.418 45.4888 -105.704 -389.825 124.749 -230.101 -382.37 PRESSAVG: 49265000 43.4681 33.1809 93.8067 33.1809 -74.2902 -74.9046 93.8067 -74.9046 15.9196 GPRESSAVG: 49265000 46.1979 32.504 92.2018 32.0928 -77.9379 -74.5847 95.0503 -75.8082 15.7661 TIMING: 49265000 CPU: 72437.1, 0.00889111/step Wall: 72437.1, 0.00889111/step, 1.81527 hours remaining, 3769.523438 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: 49265000 1822.3833 10460.1926 6851.7947 103.2377 -67954.9522 -483.6963 0.0000 0.0000 21858.5959 -27342.4443 308.8949 -49201.0402 -27169.5039 310.3032 -218.9854 -219.8540 311552.5079 -4.9675 -5.3246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49265000 PRESSURE: 49265500 449.025 404.267 13.1069 404.267 485.996 103.745 13.1069 103.745 3.1208 GPRESSURE: 49265500 431.722 257.93 -11.4571 399.967 497.456 -32.6844 220.898 256.212 12.5182 PRESSAVG: 49265500 0.168589 19.0408 37.8609 19.0408 -73.5491 -51.5986 37.8609 -51.5986 12.1251 GPRESSAVG: 49265500 0.342414 17.5377 38.9536 19.6902 -74.4407 -53.0062 38.4793 -52.3352 13.1848 TIMING: 49265500 CPU: 72441.6, 0.00889685/step Wall: 72441.6, 0.00889685/step, 1.81521 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49265500 1892.7052 10357.6585 6832.6028 88.3995 -67763.6899 -631.6137 0.0000 0.0000 21890.8170 -27333.1208 309.3502 -49223.9377 -27142.4685 309.4769 312.7139 313.8987 310173.3924 -20.4185 -20.3045 PRESSURE: 49266000 252.985 -122.509 234.734 -122.509 -146.467 -215.384 234.734 -215.384 -363.31 GPRESSURE: 49266000 209.847 35.6476 260.89 -279.157 -84.6004 -189.101 205.91 -74.9457 -339.079 PRESSAVG: 49266000 31.5789 34.9237 40.3181 34.9237 -52.6005 14.1983 40.3181 14.1983 1.42681 GPRESSAVG: 49266000 30.6775 34.6786 41.1403 39.3719 -52.8256 14.6972 38.9911 14.2391 1.6869 TIMING: 49266000 CPU: 72446, 0.00881201/step Wall: 72446, 0.00881201/step, 1.79667 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49266000 1855.6433 10333.8336 6846.6677 76.4258 -67583.9040 -730.8593 0.0000 0.0000 21988.6731 -27213.5198 310.7330 -49202.1929 -27033.0065 309.3842 -85.5974 -71.2773 311833.5400 -6.5316 -6.8204 LDB: ============= START OF LOAD BALANCING ============== 72448.8 LDB: ============== END OF LOAD BALANCING =============== 72448.8 LDB: =============== DONE WITH MIGRATION ================ 72448.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72449.1 LDB: Largest compute 280 load 0.041323 is 13.8% of average load 0.300057 LDB: Average compute 0.011369 is 3.8% of average load 0.300057 LDB: TIME 72449.1 LOAD: AVG 0.300057 MAX 0.319069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72449.1 LOAD: AVG 0.300057 MAX 0.319069 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72449.1 LOAD: AVG 0.300057 MAX 0.31697 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72449.1 LDB: =============== DONE WITH MIGRATION ================ 72449.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49266500 -285.591 284.322 281.48 284.322 248.024 31.8016 281.48 31.8016 -338.73 GPRESSURE: 49266500 -352.118 129.417 528.053 228.063 248.646 -223.247 -15.1528 117.257 -146.839 PRESSAVG: 49266500 -11.1844 23.8272 90.2525 23.8272 23.2087 -26.4174 90.2525 -26.4174 -6.0588 GPRESSAVG: 49266500 -10.5888 25.0736 90.6105 25.941 22.8198 -26.4667 89.7425 -26.5213 -6.08421 TIMING: 49266500 CPU: 72450.4, 0.0088107/step Wall: 72450.4, 0.0088107/step, 1.79518 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49266500 1887.3559 10399.1826 6861.1568 85.3971 -67789.1585 -743.5972 0.0000 0.0000 21863.0875 -27436.5758 308.9583 -49299.6633 -27275.7258 310.4579 -125.4325 -83.4369 310710.9754 1.9885 2.0490 PRESSURE: 49267000 -384.734 -347.271 -93.1818 -347.271 -521.43 274.1 -93.1818 274.1 1336.75 GPRESSURE: 49267000 -396.845 -219.626 -148.523 -319.585 -303.206 290.156 -208.417 209.596 1247.42 PRESSAVG: 49267000 45.2123 53.0655 -24.8921 53.0655 -3.30681 -9.52669 -24.8921 -9.52669 20.9941 GPRESSAVG: 49267000 46.344 55.43 -26.7639 52.9987 -1.90654 -8.452 -22.3415 -8.36756 19.3835 TIMING: 49267000 CPU: 72454.7, 0.00876643/step Wall: 72454.7, 0.00876643/step, 1.78494 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49267000 1891.2249 10374.5446 6866.0264 79.0356 -68015.6614 -507.4302 0.0000 0.0000 21914.6785 -27397.5818 309.6874 -49312.2602 -27223.7204 310.1543 143.5278 182.4548 310951.4276 20.9665 21.2737 PRESSURE: 49267500 601.872 -163.816 220.322 -163.816 -375.714 -223.404 220.322 -223.404 -402.36 GPRESSURE: 49267500 595.333 -98.3415 140.377 -39.7764 -164.085 -139.604 -142.638 -360.931 -569.752 PRESSAVG: 49267500 21.531 -0.513349 -8.81125 -0.513349 5.63061 25.7145 -8.81125 25.7145 -27.9414 GPRESSAVG: 49267500 22.0346 0.502371 -8.75132 1.32585 4.14414 27.5848 -11.4722 24.2628 -27.5927 TIMING: 49267500 CPU: 72459.2, 0.00881012/step Wall: 72459.2, 0.00881012/step, 1.79262 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49267500 1831.4935 10321.6321 6866.5330 97.6267 -67957.9553 -467.4614 0.0000 0.0000 22021.3146 -27286.8167 311.1943 -49308.1313 -27111.3613 309.4747 -58.7338 -46.1680 310135.4387 -0.2599 -0.4713 LDB: ============= START OF LOAD BALANCING ============== 72462.9 LDB: ============== END OF LOAD BALANCING =============== 72462.9 LDB: =============== DONE WITH MIGRATION ================ 72462.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72463.2 LDB: Largest compute 280 load 0.043500 is 14.4% of average load 0.301059 LDB: Average compute 0.011411 is 3.8% of average load 0.301059 LDB: TIME 72463.2 LOAD: AVG 0.301059 MAX 0.324077 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72463.2 LOAD: AVG 0.301059 MAX 0.324077 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72463.2 LOAD: AVG 0.301059 MAX 0.318906 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72463.2 LDB: =============== DONE WITH MIGRATION ================ 72463.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49268000 -129.01 -93.8264 270.043 -93.8264 19.0057 -55.7104 270.043 -55.7104 -204.134 GPRESSURE: 49268000 -8.91986 -148.235 236.94 -99.3404 -42.7782 13.8128 320.355 -110.773 -174.9 PRESSAVG: 49268000 -5.11181 78.5455 18.0083 78.5455 30.0719 -11.497 18.0083 -11.497 37.5359 GPRESSAVG: 49268000 -4.33912 78.7735 19.921 78.1047 27.3564 -11.0284 16.6653 -10.0276 38.1257 TIMING: 49268000 CPU: 72463.6, 0.00883595/step Wall: 72463.6, 0.00883595/step, 1.79664 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49268000 1867.2280 10182.1881 6801.7160 79.8573 -67755.2403 -611.5871 0.0000 0.0000 21989.3171 -27446.5210 310.7421 -49435.8381 -27280.5580 310.3972 -104.7128 -75.5325 308497.1675 20.8320 20.3810 PRESSURE: 49268500 -73.3726 -260.333 -248.405 -260.333 -407.198 -330.855 -248.405 -330.855 66.8638 GPRESSURE: 49268500 -110.419 -225.685 -234.156 -161.025 -201.479 -228.406 -19.3636 -373.295 -4.73038 PRESSAVG: 49268500 91.161 12.0779 0.187187 12.0779 -36.3444 19.4848 0.187187 19.4848 -5.65341 GPRESSAVG: 49268500 91.6652 12.5326 -0.0954837 10.8548 -36.1247 20.6413 2.72348 20.1894 -5.66192 TIMING: 49268500 CPU: 72468, 0.00882017/step Wall: 72468, 0.00882017/step, 1.79221 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49268500 1864.9194 10457.3527 6848.6339 82.9850 -67962.0912 -772.5955 0.0000 0.0000 21999.2895 -27481.5062 310.8831 -49480.7957 -27312.0209 310.6898 -137.9021 -105.5426 309668.6385 16.3877 16.6262 PRESSURE: 49269000 490.189 307.016 -202.634 307.016 -112.323 114.161 -202.634 114.161 123.362 GPRESSURE: 49269000 621.825 270.608 -260.398 346.915 -38.1331 -92.5234 -57.7112 25.9739 -35.0549 PRESSAVG: 49269000 50.6781 -6.48461 52.8974 -6.48461 -45.7544 -67.5038 52.8974 -67.5038 -12.4216 GPRESSAVG: 49269000 51.9343 -7.9491 51.6315 -7.41043 -45.8569 -67.4196 54.2909 -68.3058 -11.5565 TIMING: 49269000 CPU: 72472.4, 0.00880627/step Wall: 72472.4, 0.00880627/step, 1.78816 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49269000 1808.7118 10298.6040 6849.3726 77.2510 -68120.5617 -524.3569 0.0000 0.0000 21771.7827 -27839.1964 307.6681 -49610.9791 -27670.8329 309.2686 167.0761 182.8791 309623.3838 -2.4993 -1.8264 LDB: ============= START OF LOAD BALANCING ============== 72477 LDB: ============== END OF LOAD BALANCING =============== 72477 LDB: =============== DONE WITH MIGRATION ================ 72477 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72477.3 LDB: Largest compute 280 load 0.041561 is 13.8% of average load 0.300594 LDB: Average compute 0.011399 is 3.8% of average load 0.300594 LDB: TIME 72477.3 LOAD: AVG 0.300594 MAX 0.31922 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72477.3 LOAD: AVG 0.300594 MAX 0.31922 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72477.3 LOAD: AVG 0.300594 MAX 0.317882 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72477.3 LDB: =============== DONE WITH MIGRATION ================ 72477.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49269500 -265.528 -204.071 -296.101 -204.071 168.275 -431.101 -296.101 -431.101 118.736 GPRESSURE: 49269500 -85.0512 -149.195 -290.262 -198.323 159.535 -279.24 7.26819 -538.516 63.447 PRESSAVG: 49269500 39.9204 6.72803 20.1981 6.72803 -3.30357 15.0029 20.1981 15.0029 -10.464 GPRESSAVG: 49269500 39.7105 7.10081 18.8318 6.02383 -4.08018 13.7617 18.2645 14.9522 -11.3958 TIMING: 49269500 CPU: 72476.8, 0.0088174/step Wall: 72476.8, 0.0088174/step, 1.7892 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49269500 1807.3570 10363.6263 6840.0412 91.9657 -67916.2467 -432.0005 0.0000 0.0000 21875.2282 -27370.0288 309.1299 -49245.2570 -27206.7123 308.4929 7.1611 45.9769 310154.6833 8.7176 8.0782 WRITING COORDINATES TO DCD FILE AT STEP 49270000 WRITING COORDINATES TO RESTART FILE AT STEP 49270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49270000 -880.073 168.567 -171.095 168.567 -147.971 403.277 -171.095 403.277 636.231 GPRESSURE: 49270000 -737.903 128.003 -87.6232 189.711 -188.718 328.63 188.895 271.861 613.804 PRESSAVG: 49270000 -6.81871 21.353 51.7712 21.353 58.196 7.86208 51.7712 7.86208 -23.6944 GPRESSAVG: 49270000 -8.16289 24.6359 50.6981 20.5967 56.568 7.17526 51.5624 7.88888 -24.5679 TIMING: 49270000 CPU: 72481.3, 0.00895721/step Wall: 72481.3, 0.00895721/step, 1.81632 hours remaining, 3769.523438 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: 49270000 1934.2989 10222.1578 6872.8006 89.9183 -67590.9374 -676.8961 0.0000 0.0000 21855.4851 -27293.1728 308.8509 -49148.6579 -27117.3382 309.5489 -130.6046 -104.2723 310226.0183 9.2276 7.9457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49270000 PRESSURE: 49270500 -416.948 -213.19 -26.0014 -213.19 -227.655 -194.807 -26.0014 -194.807 -321.681 GPRESSURE: 49270500 -346.149 -120.663 -47.5164 -271.115 56.9524 -160.694 18.8703 89.6287 -544.043 PRESSAVG: 49270500 80.3226 50.7548 70.3721 50.7548 -51.992 -29.7058 70.3721 -29.7058 -55.3022 GPRESSAVG: 49270500 78.9589 47.7778 70.9644 52.0566 -51.0941 -30.2247 68.9903 -29.0559 -54.6333 TIMING: 49270500 CPU: 72485.7, 0.00891565/step Wall: 72485.7, 0.00891565/step, 1.80666 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49270500 1866.7901 10391.9385 6821.1720 81.4935 -67445.5404 -713.2993 0.0000 0.0000 21737.4307 -27260.0150 307.1826 -48997.4456 -27091.0619 309.7665 -322.0945 -277.7466 311653.7402 -8.9906 -8.9229 LDB: ============= START OF LOAD BALANCING ============== 72491.2 LDB: ============== END OF LOAD BALANCING =============== 72491.2 LDB: =============== DONE WITH MIGRATION ================ 72491.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72491.6 LDB: Largest compute 280 load 0.041862 is 14.0% of average load 0.299219 LDB: Average compute 0.011366 is 3.8% of average load 0.299219 LDB: TIME 72491.6 LOAD: AVG 0.299219 MAX 0.321774 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72491.6 LOAD: AVG 0.299219 MAX 0.321774 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72491.6 LOAD: AVG 0.299219 MAX 0.317017 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72491.6 LDB: =============== DONE WITH MIGRATION ================ 72491.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49271000 153.283 -184.984 528.868 -184.984 -49.0432 109.947 528.868 109.947 108.407 GPRESSURE: 49271000 145.892 -128.476 459.19 -141.082 80.3022 -18.3263 505.37 154.298 89.1933 PRESSAVG: 49271000 39.8372 37.9117 -29.344 37.9117 -43.872 1.4216 -29.344 1.4216 -20.0015 GPRESSAVG: 49271000 41.1655 37.9383 -28.608 36.3122 -44.292 2.29691 -27.0869 0.962664 -20.2109 TIMING: 49271000 CPU: 72490.2, 0.00888347/step Wall: 72490.2, 0.00888347/step, 1.7989 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49271000 1835.3300 10242.9703 6808.7823 81.1471 -67886.4900 -416.6643 0.0000 0.0000 22093.1548 -27241.7698 312.2095 -49334.9246 -27076.4958 310.0523 70.8822 105.1291 310168.3965 -8.0121 -7.7791 PRESSURE: 49271500 -353.502 151.59 190.817 151.59 59.7428 229.849 190.817 229.849 447.677 GPRESSURE: 49271500 -213.681 228.788 115.896 110.081 12.3147 252.055 220.684 306.724 344.231 PRESSAVG: 49271500 9.70775 73.8725 -51.8576 73.8725 -58.7636 14.4095 -51.8576 14.4095 -2.55471 GPRESSAVG: 49271500 9.96008 72.3725 -50.8409 73.8891 -58.243 14.348 -51.7199 16.8723 -2.71123 TIMING: 49271500 CPU: 72494.6, 0.00875641/step Wall: 72494.6, 0.00875641/step, 1.77196 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49271500 1890.6158 10308.6964 6870.4118 79.7568 -67743.0514 -482.7248 0.0000 0.0000 21927.9140 -27148.3814 309.8744 -49076.2954 -26978.0564 310.7239 51.3058 47.6216 311708.1864 -17.2035 -16.9980 PRESSURE: 49272000 363.822 149.915 107.049 149.915 320.4 -109.991 107.049 -109.991 315.508 GPRESSURE: 49272000 466.584 137.269 76.8791 57.443 98.3075 -152.167 91.8861 38.6181 453.575 PRESSAVG: 49272000 39.7239 44.102 -12.2846 44.102 -7.05941 1.50031 -12.2846 1.50031 7.70349 GPRESSAVG: 49272000 39.6343 46.4908 -10.2895 41.341 -7.40807 1.60238 -12.5376 1.64565 8.81825 TIMING: 49272000 CPU: 72498.9, 0.00875839/step Wall: 72498.9, 0.00875839/step, 1.77114 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49272000 1885.2382 10364.5502 6774.8990 88.9927 -67860.5446 -557.4891 0.0000 0.0000 21984.1791 -27320.1746 310.6695 -49304.3536 -27151.6330 310.7969 333.2433 339.4889 311828.6380 13.4560 13.6815 PRESSURE: 49272500 106.961 -67.0153 41.264 -67.0153 233.694 51.7506 41.264 51.7506 480.407 GPRESSURE: 49272500 140.098 -109.193 141.085 -119.551 334.712 25.7462 62.9623 48.4913 500.334 PRESSAVG: 49272500 -29.5841 88.5556 7.12988 88.5556 28.6191 -6.81892 7.12988 -6.81892 22.525 GPRESSAVG: 49272500 -28.9032 88.2848 6.83297 90.4407 27.6073 -4.52781 7.74238 -9.03619 23.297 TIMING: 49272500 CPU: 72503.4, 0.0088493/step Wall: 72503.4, 0.0088493/step, 1.7883 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49272500 1888.8133 10329.3979 6796.7269 80.8347 -67854.7889 -618.1724 0.0000 0.0000 21947.3306 -27429.8580 310.1488 -49377.1886 -27254.2983 309.4349 273.6870 325.0482 309153.3076 7.1867 7.3337 LDB: ============= START OF LOAD BALANCING ============== 72505.3 LDB: ============== END OF LOAD BALANCING =============== 72505.3 LDB: =============== DONE WITH MIGRATION ================ 72505.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72505.7 LDB: Largest compute 280 load 0.043668 is 14.5% of average load 0.300375 LDB: Average compute 0.011389 is 3.8% of average load 0.300375 LDB: TIME 72505.7 LOAD: AVG 0.300375 MAX 0.322086 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72505.7 LOAD: AVG 0.300375 MAX 0.322086 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72505.7 LOAD: AVG 0.300375 MAX 0.31807 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72505.7 LDB: =============== DONE WITH MIGRATION ================ 72505.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49273000 -65.6061 40.9042 121.878 40.9042 16.8328 301.531 121.878 301.531 144.451 GPRESSURE: 49273000 12.6035 -42.962 167.261 -135.681 -42.4434 235.056 207.914 242.714 134.097 PRESSAVG: 49273000 -35.3548 19.0734 16.3364 19.0734 2.32716 19.2171 16.3364 19.2171 -8.81047 GPRESSAVG: 49273000 -36.1897 21.4907 17.3042 16.8891 2.70216 18.9508 14.9138 20.4346 -6.22671 TIMING: 49273000 CPU: 72507.8, 0.00885665/step Wall: 72507.8, 0.00885665/step, 1.78855 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49273000 1858.9158 10352.3596 6857.6665 90.7785 -67649.8495 -585.3427 0.0000 0.0000 21995.8663 -27079.6055 310.8347 -49075.4718 -26902.2710 309.7471 31.8926 34.7524 311715.9818 -13.9460 -13.2381 PRESSURE: 49273500 114.17 365.903 -400.796 365.903 -271.744 190.911 -400.796 190.911 -158.293 GPRESSURE: 49273500 185.553 335.13 -404.299 190.765 -474.352 244.515 -420.879 -91.5669 -47.457 PRESSAVG: 49273500 41.7934 65.8492 26.1668 65.8492 -50.5633 15.6259 26.1668 15.6259 26.8047 GPRESSAVG: 49273500 41.1094 63.9361 26.5439 66.445 -47.952 16.2515 29.5349 16.1076 24.1696 TIMING: 49273500 CPU: 72512.2, 0.00874858/step Wall: 72512.2, 0.00874858/step, 1.76551 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49273500 1878.0870 10385.3561 6870.3806 77.5128 -67434.9725 -904.9732 0.0000 0.0000 22226.5573 -26902.0519 314.0947 -49128.6092 -26733.2222 311.0753 -105.2890 -112.0853 312235.3587 6.0116 5.7757 PRESSURE: 49274000 -403.482 258.102 -404.06 258.102 -346.634 -82.9612 -404.06 -82.9612 -481.17 GPRESSURE: 49274000 -457.696 354.619 -462.351 149.467 -344.204 17.3053 -287.159 -73.3489 -334.415 PRESSAVG: 49274000 57.1271 24.083 -38.8517 24.083 -60.8181 14.7724 -38.8517 14.7724 4.17811 GPRESSAVG: 49274000 55.9193 26.162 -39.7547 22.1425 -60.315 15.2574 -37.4166 15.9841 4.90246 TIMING: 49274000 CPU: 72516.6, 0.00885513/step Wall: 72516.6, 0.00885513/step, 1.78578 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49274000 1879.8498 10425.6588 6790.8855 95.4174 -67662.5384 -599.7021 0.0000 0.0000 22005.8577 -27064.5712 310.9759 -49070.4290 -26886.0391 311.6165 -410.4287 -378.7717 311466.9064 0.1624 0.1689 LDB: ============= START OF LOAD BALANCING ============== 72519.4 LDB: ============== END OF LOAD BALANCING =============== 72519.4 LDB: =============== DONE WITH MIGRATION ================ 72519.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72519.8 LDB: Largest compute 280 load 0.042313 is 14.1% of average load 0.299550 LDB: Average compute 0.011350 is 3.8% of average load 0.299550 LDB: TIME 72519.8 LOAD: AVG 0.29955 MAX 0.330508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72519.8 LOAD: AVG 0.29955 MAX 0.330508 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72519.8 LOAD: AVG 0.29955 MAX 0.317198 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72519.8 LDB: =============== DONE WITH MIGRATION ================ 72519.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49274500 378.908 -147.06 -88.3576 -147.06 268.105 -39.1593 -88.3576 -39.1593 339.677 GPRESSURE: 49274500 393.677 -156.676 -42.5037 -295.934 356.045 -111.941 15.7273 -67.3861 323.772 PRESSAVG: 49274500 50.2045 93.049 -63.3247 93.049 -71.9483 -4.55415 -63.3247 -4.55415 0.133537 GPRESSAVG: 49274500 50.6042 92.994 -64.5478 92.7561 -70.5864 -5.15405 -61.5654 -3.28332 0.738139 TIMING: 49274500 CPU: 72521, 0.008872/step Wall: 72521, 0.008872/step, 1.78795 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49274500 1864.5216 10440.0191 6852.6027 87.7611 -67727.6138 -752.5663 0.0000 0.0000 21961.9516 -27273.3240 310.3554 -49235.2756 -27114.5797 310.9358 328.8967 357.8310 309730.2242 -7.2034 -6.4147 WRITING COORDINATES TO DCD FILE AT STEP 49275000 WRITING COORDINATES TO RESTART FILE AT STEP 49275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49275000 425.296 -410.475 521.196 -410.475 37.6033 -77.8066 521.196 -77.8066 -126.268 GPRESSURE: 49275000 371.719 -268.743 503.688 -384.574 168.938 -163.613 432.914 -119.932 -88.0195 PRESSAVG: 49275000 77.7953 39.1392 -25.4465 39.1392 -63.1426 9.06153 -25.4465 9.06153 43.409 GPRESSAVG: 49275000 79.0685 38.8351 -24.6137 41.6527 -64.9187 9.58106 -26.0996 8.73616 43.7914 TIMING: 49275000 CPU: 72525.4, 0.00881984/step Wall: 72525.4, 0.00881985/step, 1.77622 hours remaining, 3769.523438 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: 49275000 1897.4273 10200.4494 6801.7076 84.6158 -67660.7337 -636.0338 0.0000 0.0000 21888.2189 -27424.3486 309.3135 -49312.5675 -27241.3325 309.7556 112.2102 150.8793 310552.2803 19.3539 19.3137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49275000 PRESSURE: 49275500 83.6816 173.353 -325.996 173.353 -312.537 68.5272 -325.996 68.5272 112.984 GPRESSURE: 49275500 10.0739 271.521 -244.246 334.555 -174.705 118.481 -302.807 -117.773 183.883 PRESSAVG: 49275500 63.9589 22.9165 -18.9293 22.9165 -61.9359 -20.8483 -18.9293 -20.8483 -10.6287 GPRESSAVG: 49275500 63.9657 23.4571 -22.0545 23.5022 -62.2735 -18.8143 -18.3018 -21.176 -10.1828 TIMING: 49275500 CPU: 72529.8, 0.0087643/step Wall: 72529.8, 0.00876429/step, 1.76381 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49275500 1846.5572 10397.5736 6825.6247 71.1905 -67532.4519 -843.8824 0.0000 0.0000 22084.5590 -27150.8292 312.0881 -49235.3883 -26967.1108 310.5223 -38.6236 6.4172 310492.1180 -2.8686 -2.8302 LDB: ============= START OF LOAD BALANCING ============== 72533.5 LDB: ============== END OF LOAD BALANCING =============== 72533.5 LDB: =============== DONE WITH MIGRATION ================ 72533.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72533.9 LDB: Largest compute 280 load 0.039560 is 13.2% of average load 0.300771 LDB: Average compute 0.011383 is 3.8% of average load 0.300771 LDB: TIME 72533.9 LOAD: AVG 0.300771 MAX 0.32354 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72533.9 LOAD: AVG 0.300771 MAX 0.32354 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72533.9 LOAD: AVG 0.300771 MAX 0.318496 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72533.9 LDB: =============== DONE WITH MIGRATION ================ 72533.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49276000 21.8582 328.1 375.541 328.1 205.278 -2.59677 375.541 -2.59677 -1051.22 GPRESSURE: 49276000 55.3131 372.629 323.58 201.009 -1.74408 86.2881 260.049 -59.0795 -812.66 PRESSAVG: 49276000 21.0572 1.27802 15.9307 1.27802 10.1408 46.3054 15.9307 46.3054 -34.7061 GPRESSAVG: 49276000 20.7558 1.60683 15.5588 2.16777 9.47154 45.5269 14.2308 45.4581 -33.7325 TIMING: 49276000 CPU: 72534.2, 0.00880944/step Wall: 72534.2, 0.00880945/step, 1.77168 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49276000 1836.0436 10443.0975 6834.7880 87.8720 -67736.3117 -648.1509 0.0000 0.0000 21908.5561 -27274.1054 309.6009 -49182.6616 -27101.7180 310.9618 -274.6947 -253.0303 311174.9384 -1.1693 -1.1684 PRESSURE: 49276500 -242.78 -262.503 -92.6288 -262.503 -76.9231 156.198 -92.6288 156.198 -90.755 GPRESSURE: 49276500 -145.14 -116.82 -90.2653 -355.141 -66.2588 137.075 7.05131 -48.2172 -105.727 PRESSAVG: 49276500 81.6743 -33.0298 -13.6067 -33.0298 -55.5863 -1.79094 -13.6067 -1.79094 -24.1971 GPRESSAVG: 49276500 82.5449 -31.0596 -14.0579 -32.6477 -53.2367 -1.90067 -13.5569 -1.43068 -27.7292 TIMING: 49276500 CPU: 72538.6, 0.00879671/step Wall: 72538.6, 0.00879671/step, 1.76789 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49276500 1871.9686 10447.7866 6848.9369 75.2697 -67646.9421 -715.2597 0.0000 0.0000 21979.1589 -27139.0810 310.5986 -49118.2399 -26968.7614 311.7348 -136.8194 -105.7085 310492.4281 0.6303 0.5263 PRESSURE: 49277000 -695.934 362.294 396.647 362.294 -46.0381 33.5366 396.647 33.5366 64.011 GPRESSURE: 49277000 -704.022 413.266 282.784 232.653 13.7323 62.9167 456.033 -28.8394 78.5324 PRESSAVG: 49277000 36.5839 57.9318 31.443 57.9318 -38.2988 6.1972 31.443 6.1972 34.0682 GPRESSAVG: 49277000 37.2529 56.5318 33.734 56.4858 -39.2133 7.82084 31.7296 4.95224 33.8879 TIMING: 49277000 CPU: 72543, 0.00880038/step Wall: 72543, 0.00880038/step, 1.76741 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49277000 1849.1527 10341.8248 6796.0376 87.9594 -67977.3215 -574.4753 0.0000 0.0000 21863.7710 -27613.0514 308.9680 -49476.8224 -27439.0932 310.1555 -225.9872 -203.9191 310274.3739 10.7844 10.6425 LDB: ============= START OF LOAD BALANCING ============== 72547.6 LDB: ============== END OF LOAD BALANCING =============== 72547.6 LDB: =============== DONE WITH MIGRATION ================ 72547.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72548 LDB: Largest compute 280 load 0.042660 is 14.2% of average load 0.300168 LDB: Average compute 0.011397 is 3.8% of average load 0.300168 LDB: TIME 72548 LOAD: AVG 0.300168 MAX 0.320917 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72548 LOAD: AVG 0.300168 MAX 0.320917 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72548 LOAD: AVG 0.300168 MAX 0.317354 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72548 LDB: =============== DONE WITH MIGRATION ================ 72548 Info: useSync: 1 useProxySync: 0 PRESSURE: 49277500 141.097 97.0529 -149.676 97.0529 218.757 -209.076 -149.676 -209.076 307.225 GPRESSURE: 49277500 345.077 148.991 -48.4351 159.973 39.4 -13.1465 -265.842 -52.2704 344.397 PRESSAVG: 49277500 45.4578 68.579 -4.91393 68.579 -48.586 -18.935 -4.91393 -18.935 -9.93212 GPRESSAVG: 49277500 43.9219 68.655 -7.48676 69.6707 -50.1599 -19.2453 -6.43782 -18.7449 -8.07648 TIMING: 49277500 CPU: 72547.4, 0.008858/step Wall: 72547.4, 0.008858/step, 1.77775 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49277500 1848.9048 10323.7604 6857.0119 84.6493 -67848.5759 -628.4850 0.0000 0.0000 22064.3402 -27298.3943 311.8023 -49362.7345 -27125.4470 308.6288 222.3593 242.9583 310339.6572 -4.3534 -4.7715 PRESSURE: 49278000 -54.4252 308.704 -56.7263 308.704 185.95 94.1629 -56.7263 94.1629 173.669 GPRESSURE: 49278000 142.96 458.694 -222.109 403.008 54.6048 229.296 -195.638 145.843 238.378 PRESSAVG: 49278000 4.28746 37.1477 25.3209 37.1477 -45.8957 11.9043 25.3209 11.9043 -20.0289 GPRESSAVG: 49278000 3.97356 36.1994 26.3409 33.265 -46.1035 13.0637 26.4562 13.1998 -19.2019 TIMING: 49278000 CPU: 72551.8, 0.00870649/step Wall: 72551.8, 0.00870649/step, 1.74613 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49278000 1849.5610 10380.4208 6821.9460 82.8241 -68004.4762 -589.9259 0.0000 0.0000 21918.0924 -27541.5578 309.7356 -49459.6502 -27363.8389 309.5447 101.7315 145.3144 311565.8452 -20.5457 -20.4439 PRESSURE: 49278500 -573.301 266.771 -448.645 266.771 108.849 388.122 -448.645 388.122 -89.2616 GPRESSURE: 49278500 -387.588 366.358 -568.206 123.903 -67.6413 252.958 -457.531 419.336 -117.212 PRESSAVG: 49278500 -49.5596 70.2447 -11.2432 70.2447 -18.5948 14.1615 -11.2432 14.1615 -11.0547 GPRESSAVG: 49278500 -50.9367 70.9825 -10.7923 71.9241 -18.5718 12.3102 -11.6229 12.0324 -13.4936 TIMING: 49278500 CPU: 72556.2, 0.00880309/step Wall: 72556.2, 0.00880309/step, 1.76429 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49278500 1889.9023 10408.8446 6874.6561 92.9543 -67997.3834 -752.5510 0.0000 0.0000 21941.6154 -27541.9618 310.0680 -49483.5771 -27365.5322 309.0839 -184.5710 -190.8137 311002.9640 -26.4030 -27.6674 LDB: ============= START OF LOAD BALANCING ============== 72561.6 LDB: ============== END OF LOAD BALANCING =============== 72561.6 LDB: =============== DONE WITH MIGRATION ================ 72561.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72562 LDB: Largest compute 280 load 0.042910 is 14.3% of average load 0.299831 LDB: Average compute 0.011360 is 3.8% of average load 0.299831 LDB: TIME 72562 LOAD: AVG 0.299831 MAX 0.328949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72562 LOAD: AVG 0.299831 MAX 0.328949 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72562 LOAD: AVG 0.299831 MAX 0.317335 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72562 LDB: =============== DONE WITH MIGRATION ================ 72562 Info: useSync: 1 useProxySync: 0 PRESSURE: 49279000 309.747 213.96 19.2006 213.96 -341.732 -323.518 19.2006 -323.518 347.723 GPRESSURE: 49279000 379.592 319.88 12.008 412.713 -145.876 -354.13 115.039 -409.379 173.505 PRESSAVG: 49279000 30.6404 23.3084 4.48299 23.3084 -54.7059 -26.4986 4.48299 -26.4986 14.7237 GPRESSAVG: 49279000 32.1407 21.9205 4.87573 21.1927 -54.246 -29.2481 2.88513 -24.9143 13.8529 TIMING: 49279000 CPU: 72560.6, 0.00879767/step Wall: 72560.6, 0.00879767/step, 1.76198 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49279000 1888.1181 10416.1960 6835.6659 77.8528 -67921.0820 -631.0957 0.0000 0.0000 21964.8961 -27369.4486 310.3970 -49334.3448 -27184.5648 309.8361 105.2460 135.7406 310605.3988 -3.1139 -2.7508 PRESSURE: 49279500 -75.8359 245.392 441.487 245.392 157.059 -180.288 441.487 -180.288 314.859 GPRESSURE: 49279500 81.993 273.696 561.556 189.913 38.0112 -290.722 539.981 -206.422 305.52 PRESSAVG: 49279500 43.735 -11.4334 -12.9362 -11.4334 -35.4903 -0.75857 -12.9362 -0.75857 25.5 GPRESSAVG: 49279500 42.2971 -11.3942 -9.9091 -12.5717 -37.6857 0.824142 -12.119 -1.61714 25.3438 TIMING: 49279500 CPU: 72565, 0.00886315/step Wall: 72565, 0.00886315/step, 1.77386 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49279500 1864.7430 10504.8250 6847.7780 84.4878 -68003.3972 -414.9578 0.0000 0.0000 21789.6057 -27326.9155 307.9199 -49116.5212 -27162.8192 309.2192 132.0275 141.8413 311285.0601 11.2482 9.9851 WRITING COORDINATES TO DCD FILE AT STEP 49280000 WRITING COORDINATES TO RESTART FILE AT STEP 49280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49280000 660.865 -42.433 -64.3144 -42.433 -486.497 -40.0523 -64.3144 -40.0523 153.655 GPRESSURE: 49280000 706.269 -99.707 -63.4047 165.661 -407.51 -249.931 -43.4962 75.8368 115.348 PRESSAVG: 49280000 32.4211 46.7804 -27.7879 46.7804 -16.2182 19.4282 -27.7879 19.4282 -21.8071 GPRESSAVG: 49280000 32.0324 46.1139 -28.8843 43.9272 -14.3196 18.4227 -26.7849 19.1786 -22.9379 TIMING: 49280000 CPU: 72569.5, 0.00894335/step Wall: 72569.5, 0.00894335/step, 1.78867 hours remaining, 3769.523438 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: 49280000 1857.3287 10325.2754 6846.3307 83.4200 -67491.2636 -753.0803 0.0000 0.0000 21810.5008 -27321.4884 308.2152 -49131.9892 -27159.4211 310.6222 109.3410 138.0358 310102.7864 -1.8681 -1.7417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49280000 PRESSURE: 49280500 280.804 -11.1636 27.2677 -11.1636 -272.488 71.8032 27.2677 71.8032 124.537 GPRESSURE: 49280500 313.982 -178.13 -189.06 72.5467 -254.2 7.17845 47.3694 81.0466 108.719 PRESSAVG: 49280500 -12.5292 67.0705 15.7765 67.0705 16.7635 -84.2823 15.7765 -84.2823 18.4997 GPRESSAVG: 49280500 -11.1158 69.6327 13.9473 68.5339 17.5154 -84.3433 15.8886 -83.7111 19.4268 TIMING: 49280500 CPU: 72573.9, 0.00886006/step Wall: 72573.9, 0.00886006/step, 1.77078 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49280500 1848.7222 10415.6154 6842.1100 81.7199 -67708.5731 -673.6435 0.0000 0.0000 21962.2292 -27231.8199 310.3594 -49194.0492 -27063.3029 309.8708 44.2845 56.1672 310178.2028 7.5780 8.6088 LDB: ============= START OF LOAD BALANCING ============== 72575.9 LDB: ============== END OF LOAD BALANCING =============== 72575.9 LDB: =============== DONE WITH MIGRATION ================ 72575.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72576.2 LDB: Largest compute 280 load 0.044769 is 14.9% of average load 0.300192 LDB: Average compute 0.011374 is 3.8% of average load 0.300192 LDB: TIME 72576.2 LOAD: AVG 0.300192 MAX 0.321407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72576.2 LOAD: AVG 0.300192 MAX 0.321407 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72576.2 LOAD: AVG 0.300192 MAX 0.31668 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72576.2 LDB: =============== DONE WITH MIGRATION ================ 72576.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49281000 -313.705 458.381 -140.505 458.381 402.083 -45.1306 -140.505 -45.1306 592.422 GPRESSURE: 49281000 -218.846 261.774 -135.075 371.552 245.075 -144.723 -50.9252 5.41552 698.413 PRESSAVG: 49281000 -37.7292 59.3977 -59.3572 59.3977 -1.7628 -16.4842 -59.3572 -16.4842 -5.81458 GPRESSAVG: 49281000 -39.3684 56.6861 -58.3631 59.7389 -1.38085 -18.0593 -59.151 -12.7702 -6.62632 TIMING: 49281000 CPU: 72578.4, 0.00890504/step Wall: 72578.4, 0.00890504/step, 1.77853 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49281000 1881.9905 10367.9370 6919.1531 83.3443 -67849.4298 -454.3489 0.0000 0.0000 21893.5091 -27157.8446 309.3882 -49051.3537 -26981.2233 310.9586 226.9335 241.5474 310747.1351 -15.1022 -15.7918 PRESSURE: 49281500 -450.998 -349.628 364.706 -349.628 -481.732 273.265 364.706 273.265 -628.321 GPRESSURE: 49281500 -335.639 -659.958 325.222 -331.242 -476.177 464.161 466.804 38.3224 -619.404 PRESSAVG: 49281500 35.1866 51.6661 1.77399 51.6661 4.6752 -23.5767 1.77399 -23.5767 -20.0313 GPRESSAVG: 49281500 35.6501 49.8784 2.76277 49.9746 5.08224 -25.125 3.03717 -23.433 -20.9754 TIMING: 49281500 CPU: 72582.8, 0.00885516/step Wall: 72582.8, 0.00885516/step, 1.76734 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49281500 1837.5626 10289.2278 6846.4177 81.7490 -67318.1490 -958.9270 0.0000 0.0000 21914.0825 -27308.0365 309.6790 -49222.1190 -27138.4862 310.5234 -520.3504 -477.0738 311408.1652 6.6102 6.5856 PRESSURE: 49282000 -499.511 -307.463 -247.079 -307.463 -41.7575 -139.084 -247.079 -139.084 -171.895 GPRESSURE: 49282000 -406.058 -165.484 -78.3825 -115.273 32.5316 -83.0848 -121.849 -199.421 -244.413 PRESSAVG: 49282000 -49.4982 9.87722 24.4059 9.87722 18.1733 -22.7782 24.4059 -22.7782 3.14405 GPRESSAVG: 49282000 -50.3769 10.9804 25.1338 8.80058 17.6757 -21.9573 25.6557 -24.4647 3.30986 TIMING: 49282000 CPU: 72587.2, 0.00883347/step Wall: 72587.2, 0.00883347/step, 1.76179 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49282000 1862.4617 10297.3985 6822.1764 92.4912 -67424.9472 -877.9775 0.0000 0.0000 22038.1092 -27190.2879 311.4316 -49228.3970 -27023.6600 310.2477 -237.7210 -205.9798 310110.3506 -9.3936 -9.7971 LDB: ============= START OF LOAD BALANCING ============== 72590.1 LDB: ============== END OF LOAD BALANCING =============== 72590.1 LDB: =============== DONE WITH MIGRATION ================ 72590.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72590.4 LDB: Largest compute 280 load 0.038827 is 12.9% of average load 0.301035 LDB: Average compute 0.011389 is 3.8% of average load 0.301035 LDB: TIME 72590.4 LOAD: AVG 0.301035 MAX 0.320029 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72590.4 LOAD: AVG 0.301035 MAX 0.320029 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72590.4 LOAD: AVG 0.301035 MAX 0.318902 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72590.4 LDB: =============== DONE WITH MIGRATION ================ 72590.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49282500 64.8767 298.826 -310.37 298.826 570.132 54.8051 -310.37 54.8051 -618.641 GPRESSURE: 49282500 248.724 173.832 -289.898 105.592 457.21 -134.941 -182.752 -59.9118 -599.651 PRESSAVG: 49282500 -37.352 19.6197 -31.3834 19.6197 10.8159 -2.87915 -31.3834 -2.87914 17.2333 GPRESSAVG: 49282500 -36.1933 19.9306 -31.4678 20.1318 10.1181 -3.44166 -31.7841 -1.46881 16.3532 TIMING: 49282500 CPU: 72591.7, 0.00889075/step Wall: 72591.7, 0.00889075/step, 1.77198 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49282500 1844.1726 10271.0518 6827.4560 81.1838 -67978.0562 -604.7705 0.0000 0.0000 21924.1324 -27634.8302 309.8210 -49558.9626 -27467.1230 310.1038 5.4558 35.4275 310912.8854 -3.1009 -3.2407 PRESSURE: 49283000 41.4061 -19.8663 -211.911 -19.8663 73.0391 107.869 -211.911 107.869 142.833 GPRESSURE: 49283000 35.0347 -0.557648 -194.073 14.451 16.3169 -24.9985 -91.3459 203.645 189.279 PRESSAVG: 49283000 -41.0072 9.98864 23.4261 9.98864 69.2364 -9.42686 23.4261 -9.42686 -0.764947 GPRESSAVG: 49283000 -42.2947 9.9647 23.2416 9.86786 67.1135 -7.59375 22.9595 -9.91387 -0.0189388 TIMING: 49283000 CPU: 72596.1, 0.00886231/step Wall: 72596.1, 0.00886231/step, 1.76508 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49283000 1866.1602 10259.7719 6817.1230 86.0475 -67662.0698 -668.1040 0.0000 0.0000 21738.5322 -27562.5390 307.1982 -49301.0712 -27397.0293 309.4006 85.7594 80.2103 310091.5027 9.1547 8.2666 PRESSURE: 49283500 -98.2072 -45.0851 47.5103 -45.0851 -580.798 279.929 47.5103 279.929 -81.2695 GPRESSURE: 49283500 48.1133 -182.431 128.601 -178.289 -583.018 132.56 84.2022 274.631 -94.3912 PRESSAVG: 49283500 -10.366 -13.6904 -26.1576 -13.6904 87.2635 7.46199 -26.1576 7.46199 -5.62736 GPRESSAVG: 49283500 -10.7446 -13.3591 -25.9652 -11.6092 87.9513 9.08499 -25.8414 6.91653 -6.27385 TIMING: 49283500 CPU: 72600.5, 0.00880334/step Wall: 72600.5, 0.00880334/step, 1.75211 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49283500 1861.6913 10284.4496 6808.9259 95.5483 -67557.3328 -894.8599 0.0000 0.0000 21764.2352 -27637.3424 307.5614 -49401.5776 -27476.9330 308.9505 -253.4248 -209.7653 310012.5212 23.7567 23.6443 LDB: ============= START OF LOAD BALANCING ============== 72604.2 LDB: ============== END OF LOAD BALANCING =============== 72604.2 LDB: =============== DONE WITH MIGRATION ================ 72604.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72604.6 LDB: Largest compute 280 load 0.040482 is 13.5% of average load 0.300576 LDB: Average compute 0.011361 is 3.8% of average load 0.300576 LDB: TIME 72604.6 LOAD: AVG 0.300576 MAX 0.32205 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72604.6 LOAD: AVG 0.300576 MAX 0.32205 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72604.6 LOAD: AVG 0.300576 MAX 0.316803 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72604.6 LDB: =============== DONE WITH MIGRATION ================ 72604.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49284000 -559.098 275.62 75.1129 275.62 -401.216 -98.2766 75.1129 -98.2766 -373.088 GPRESSURE: 49284000 -582.948 375.192 -63.9642 299.498 -453.61 -148.512 46.6882 -36.5322 -346.693 PRESSAVG: 49284000 48.9737 39.8395 19.7948 39.8395 -19.0309 46.7476 19.7948 46.7476 -3.39833 GPRESSAVG: 49284000 48.4028 39.1406 18.9058 40.3581 -19.9193 46.8125 20.2582 47.3155 -2.64688 TIMING: 49284000 CPU: 72604.9, 0.00884416/step Wall: 72604.9, 0.00884416/step, 1.75901 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49284000 1918.5794 10376.4040 6818.6620 90.1323 -67654.8657 -839.9468 0.0000 0.0000 21993.5620 -27297.4728 310.8021 -49291.0348 -27128.8628 309.3717 -444.4673 -461.0837 310637.3070 8.8482 8.6122 PRESSURE: 49284500 102.539 413.368 -41.8732 413.368 -148.228 348.655 -41.8732 348.655 -401.703 GPRESSURE: 49284500 140.948 164.13 -148.963 389.026 -88.7712 223.569 -112.482 379.794 -397.018 PRESSAVG: 49284500 -16.2113 18.5984 -20.058 18.5984 -18.2101 30.4966 -20.058 30.4966 7.67785 GPRESSAVG: 49284500 -15.7608 16.784 -20.884 19.2947 -19.2322 30.2774 -21.0653 31.2867 8.18956 TIMING: 49284500 CPU: 72609.3, 0.00877827/step Wall: 72609.3, 0.00877827/step, 1.74468 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49284500 1899.0415 10386.0319 6856.0486 75.2583 -67701.5697 -501.8501 0.0000 0.0000 22100.5339 -26886.5057 312.3138 -48987.0396 -26712.5444 311.1375 -149.1306 -114.9470 312311.1155 -8.9145 -8.9345 WRITING COORDINATES TO DCD FILE AT STEP 49285000 WRITING COORDINATES TO RESTART FILE AT STEP 49285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49285000 9.08152 -156.886 60.9807 -156.886 -70.6869 -41.5526 60.9807 -41.5526 -191.411 GPRESSURE: 49285000 73.2203 17.217 83.134 -316.944 -206.523 -174.515 19.9742 -98.7297 -154.608 PRESSAVG: 49285000 -40.6003 73.6611 -52.7198 73.6611 -29.8473 3.5061 -52.7198 3.5061 -13.8305 GPRESSAVG: 49285000 -40.453 73.9237 -50.3998 74.0051 -30.5096 4.64268 -53.9551 4.09467 -13.1961 TIMING: 49285000 CPU: 72613.7, 0.00884263/step Wall: 72613.7, 0.00884263/step, 1.75624 hours remaining, 3769.523438 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: 49285000 1908.6892 10301.0478 6810.2504 92.4607 -67823.0613 -491.3257 0.0000 0.0000 21972.0232 -27229.9158 310.4978 -49201.9389 -27045.6225 311.7534 -84.3389 -95.9701 312141.4168 -28.0927 -28.0529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49285000 LDB: ============= START OF LOAD BALANCING ============== 72618.3 LDB: ============== END OF LOAD BALANCING =============== 72618.3 LDB: =============== DONE WITH MIGRATION ================ 72618.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72618.7 LDB: Largest compute 280 load 0.041113 is 13.7% of average load 0.299156 LDB: Average compute 0.011353 is 3.8% of average load 0.299156 LDB: TIME 72618.7 LOAD: AVG 0.299156 MAX 0.324932 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72618.7 LOAD: AVG 0.299156 MAX 0.324932 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72618.7 LOAD: AVG 0.299156 MAX 0.316457 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72618.7 LDB: =============== DONE WITH MIGRATION ================ 72618.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49285500 -478.318 650.354 188.009 650.354 -355.753 -64.2148 188.009 -64.2148 -180.433 GPRESSURE: 49285500 -435.856 756.212 64.9637 345.789 -253.481 -77.6045 277.68 192.308 -307.664 PRESSAVG: 49285500 5.49062 67.8813 -0.831049 67.8813 -63.5912 -9.37226 -0.831049 -9.37226 -1.12966 GPRESSAVG: 49285500 2.82566 66.2825 -0.954143 68.5134 -64.1678 -8.99944 -0.561019 -7.63044 -0.212162 TIMING: 49285500 CPU: 72618.2, 0.00883579/step Wall: 72618.2, 0.00883579/step, 1.75366 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49285500 1897.4358 10365.7987 6802.8704 79.3699 -67523.1691 -753.1143 0.0000 0.0000 21809.0099 -27321.7987 308.1941 -49130.8086 -27149.6697 310.6009 -338.1684 -332.3336 310978.3110 -19.7434 -20.5181 PRESSURE: 49286000 -544.631 -16.2225 -263.522 -16.2225 -268.165 8.79099 -263.522 8.79099 -498.256 GPRESSURE: 49286000 -359.893 -14.5969 -75.4873 -19.1298 -354.506 59.0767 -271.092 262.785 -523.062 PRESSAVG: 49286000 34.4089 20.103 98.7916 20.103 -16.2153 -25.4 98.7916 -25.4 2.02048 GPRESSAVG: 49286000 34.4579 20.5154 101.331 20.6273 -16.4185 -24.0302 94.2633 -24.3778 0.819281 TIMING: 49286000 CPU: 72622.6, 0.0088081/step Wall: 72622.6, 0.0088081/step, 1.74694 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49286000 1889.5687 10361.0564 6877.1017 86.7385 -67587.4508 -706.3748 0.0000 0.0000 21762.5721 -27316.7883 307.5379 -49079.3603 -27140.9427 310.5903 -437.0173 -412.4871 310351.1275 6.7380 6.2862 PRESSURE: 49286500 -229.304 -200.375 185.198 -200.375 -76.9545 -497.535 185.198 -497.535 -378.189 GPRESSURE: 49286500 -334.463 -294.452 226.425 -241.067 -137.395 -351.036 54.8409 -385.199 -184.085 PRESSAVG: 49286500 23.6102 -0.180635 21.502 -0.180635 -89.7531 -43.1632 21.502 -43.1632 1.38829 GPRESSAVG: 49286500 24.7527 0.846401 21.3254 0.106053 -91.3474 -42.2194 24.0863 -43.0709 2.45494 TIMING: 49286500 CPU: 72627, 0.00884717/step Wall: 72627, 0.00884717/step, 1.75346 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49286500 1881.1634 10481.3980 6874.9039 95.1691 -67668.4464 -754.9394 0.0000 0.0000 21969.0791 -27121.6723 310.4562 -49090.7515 -26953.9310 310.5633 -228.1491 -218.6476 310681.6704 -21.5848 -21.3799 LDB: ============= START OF LOAD BALANCING ============== 72632.5 LDB: ============== END OF LOAD BALANCING =============== 72632.5 LDB: =============== DONE WITH MIGRATION ================ 72632.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72632.9 LDB: Largest compute 280 load 0.037652 is 12.6% of average load 0.299816 LDB: Average compute 0.011322 is 3.8% of average load 0.299816 LDB: TIME 72632.9 LOAD: AVG 0.299816 MAX 0.321312 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72632.9 LOAD: AVG 0.299816 MAX 0.321312 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72632.9 LOAD: AVG 0.299816 MAX 0.317555 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72632.9 LDB: =============== DONE WITH MIGRATION ================ 72632.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49287000 -130.896 198.004 -56.6659 198.004 -232.725 -23.6818 -56.6659 -23.6818 137.549 GPRESSURE: 49287000 44.7204 148.012 -60.999 164.28 -198.505 38.7612 41.9669 6.57392 -15.3826 PRESSAVG: 49287000 5.39693 47.2933 -49.076 47.2933 -40.342 30.5614 -49.076 30.5614 10.831 GPRESSAVG: 49287000 6.61897 44.864 -49.6595 46.387 -40.1772 31.1386 -47.024 30.7263 11.0533 TIMING: 49287000 CPU: 72631.5, 0.00893241/step Wall: 72631.5, 0.00893241/step, 1.76911 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49287000 1869.7265 10400.5450 6867.8228 82.8496 -67944.7554 -606.2636 0.0000 0.0000 21885.3792 -27444.6959 309.2733 -49330.0751 -27289.1307 310.4248 -75.3576 -56.3890 311160.1635 -8.0380 -7.5017 PRESSURE: 49287500 -183.215 -289.438 322.447 -289.438 -274.448 -352.412 322.447 -352.412 78.7188 GPRESSURE: 49287500 16.4633 -31.6689 222.434 -286.234 -335.486 -146.275 520.49 -115.161 -27.8469 PRESSAVG: 49287500 74.1577 88.0308 42.7356 88.0308 2.82736 41.6651 42.7356 41.6651 9.69899 GPRESSAVG: 49287500 73.921 90.5955 44.4976 87.3944 2.52094 44.0342 43.6982 40.9493 11.9106 TIMING: 49287500 CPU: 72635.9, 0.00885991/step Wall: 72635.9, 0.00885991/step, 1.75352 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49287500 1807.2986 10343.1586 6898.4161 76.2846 -67689.9443 -861.6693 0.0000 0.0000 21644.3005 -27782.1552 305.8665 -49426.4557 -27608.6772 308.7770 -126.3149 -115.6231 309794.2976 28.8947 29.4509 PRESSURE: 49288000 -24.5429 293.467 62.6199 293.467 -54.8314 -20.7214 62.6199 -20.7214 -194.723 GPRESSURE: 49288000 19.5175 393.14 72.1557 213.927 -1.91777 -91.8386 87.9032 -205.678 -222.868 PRESSAVG: 49288000 -24.5495 51.8479 -4.2884 51.8479 -24.8688 41.3162 -4.2884 41.3162 12.0967 GPRESSAVG: 49288000 -24.8492 50.6769 -3.52 51.6451 -23.1017 38.5961 -4.94709 40.6506 14.1002 TIMING: 49288000 CPU: 72640.3, 0.00885565/step Wall: 72640.3, 0.00885565/step, 1.75145 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49288000 1905.4766 10239.0158 6916.5941 100.7350 -67772.5855 -489.4160 0.0000 0.0000 21820.9784 -27279.2016 308.3633 -49100.1799 -27116.4075 308.2749 -91.3659 -68.4228 311503.3279 -12.4405 -11.2835 PRESSURE: 49288500 -336.363 -450.379 -25.1398 -450.379 -40.3595 -389.979 -25.1398 -389.979 302.539 GPRESSURE: 49288500 -290.067 -280.697 -185.218 -219.998 -2.63164 -441.804 296.132 -366.616 316.551 PRESSAVG: 49288500 13.0934 77.785 14.6141 77.785 -10.7035 8.24157 14.6141 8.24157 -5.16096 GPRESSAVG: 49288500 11.2148 77.2689 14.6709 78.0804 -12.1044 6.00519 15.6098 10.3785 -6.27218 TIMING: 49288500 CPU: 72644.7, 0.00879819/step Wall: 72644.7, 0.00879819/step, 1.73886 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49288500 1831.6771 10390.7950 6863.8207 87.3953 -67739.4605 -693.6757 0.0000 0.0000 21961.3570 -27298.0911 310.3470 -49259.4482 -27127.4871 310.2129 -24.7278 7.9508 310726.7626 -0.9237 -2.3873 LDB: ============= START OF LOAD BALANCING ============== 72646.7 LDB: ============== END OF LOAD BALANCING =============== 72646.7 LDB: =============== DONE WITH MIGRATION ================ 72646.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72647 LDB: Largest compute 280 load 0.041316 is 13.8% of average load 0.299826 LDB: Average compute 0.011345 is 3.8% of average load 0.299826 LDB: TIME 72647 LOAD: AVG 0.299826 MAX 0.318015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72647 LOAD: AVG 0.299826 MAX 0.318015 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72647 LOAD: AVG 0.299826 MAX 0.317012 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72647 LDB: =============== DONE WITH MIGRATION ================ 72647 Info: useSync: 1 useProxySync: 0 PRESSURE: 49289000 377.116 -125.457 48.3634 -125.457 -277.978 -209.888 48.3634 -209.888 -190.364 GPRESSURE: 49289000 174.311 -145.899 -72.5842 -173.367 -181.395 -360.997 -100.153 -349.259 -52.0763 PRESSAVG: 49289000 -3.51158 4.83693 28.5259 4.83693 -63.1515 -15.6651 28.5259 -15.6651 -22.3537 GPRESSAVG: 49289000 -3.17883 6.28764 28.9591 4.59679 -64.0031 -14.5512 27.1283 -14.8413 -24.2407 TIMING: 49289000 CPU: 72649.2, 0.00889442/step Wall: 72649.2, 0.00889442/step, 1.75665 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49289000 1861.4859 10329.3585 6858.4597 79.0435 -67615.5071 -614.6882 0.0000 0.0000 22081.9493 -27019.8983 312.0512 -49101.8476 -26846.6338 310.6395 -30.4086 -19.7199 312071.0734 -29.6723 -30.4742 PRESSURE: 49289500 881.701 -7.56179 317.264 -7.56179 -43.9764 4.92224 317.264 4.92224 432.209 GPRESSURE: 49289500 789.27 83.2412 298.801 47.7776 2.50431 166.721 400.21 250.918 507.344 PRESSAVG: 49289500 32.7445 -11.2199 0.102349 -11.2199 -48.1045 -8.80466 0.102349 -8.80466 47.2293 GPRESSAVG: 49289500 32.1524 -9.28096 -0.462693 -11.9491 -45.4553 -7.72869 0.933091 -9.51864 46.7342 TIMING: 49289500 CPU: 72653.6, 0.00889147/step Wall: 72653.6, 0.00889147/step, 1.75483 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49289500 1816.6894 10288.4661 6849.0068 67.2834 -67418.4424 -807.5204 0.0000 0.0000 22234.0726 -26970.4445 314.2009 -49204.5171 -26793.1792 311.7798 423.3111 433.0392 312753.0067 10.6231 11.1438 WRITING COORDINATES TO DCD FILE AT STEP 49290000 WRITING COORDINATES TO RESTART FILE AT STEP 49290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49290000 228.49 16.3416 2.01911 16.3416 147.019 -129.964 2.01911 -129.964 416.192 GPRESSURE: 49290000 201.71 125.852 188.664 -284.958 101.92 -108.289 -5.70517 -35.3519 481.787 PRESSAVG: 49290000 71.8684 4.09955 -40.1476 4.09955 -48.3388 -22.4859 -40.1476 -22.4859 -20.9513 GPRESSAVG: 49290000 70.331 4.80721 -41.9015 3.88893 -48.2301 -20.9929 -40.868 -20.9509 -22.0686 TIMING: 49290000 CPU: 72658.1, 0.00895398/step Wall: 72658.1, 0.00895398/step, 1.76592 hours remaining, 3769.523438 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: 49290000 1823.5626 10047.8050 6864.2801 82.4271 -67673.7282 -889.1082 0.0000 0.0000 22191.2660 -27553.4956 313.5960 -49744.7616 -27377.4767 309.2921 263.9004 261.8059 310198.2806 0.8594 0.0108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49290000 LDB: ============= START OF LOAD BALANCING ============== 72660.9 LDB: ============== END OF LOAD BALANCING =============== 72660.9 LDB: =============== DONE WITH MIGRATION ================ 72660.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72661.3 LDB: Largest compute 280 load 0.040441 is 13.4% of average load 0.301054 LDB: Average compute 0.011369 is 3.8% of average load 0.301054 LDB: TIME 72661.3 LOAD: AVG 0.301054 MAX 0.321984 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72661.3 LOAD: AVG 0.301054 MAX 0.321984 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72661.3 LOAD: AVG 0.301054 MAX 0.319097 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72661.3 LDB: =============== DONE WITH MIGRATION ================ 72661.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49290500 -229.341 6.53716 69.6476 6.53716 -475.678 -26.1011 69.6476 -26.1011 -150.024 GPRESSURE: 49290500 -186.905 166.917 15.2957 -129.361 -584.011 -86.9939 64.7718 48.3785 -82.7096 PRESSAVG: 49290500 -15.7198 -16.3958 -10.1128 -16.3958 19.6139 -12.3856 -10.1128 -12.3856 19.8062 GPRESSAVG: 49290500 -16.6732 -16.0039 -8.48323 -16.67 19.8711 -13.7424 -8.9993 -11.402 18.0574 TIMING: 49290500 CPU: 72662.5, 0.00891947/step Wall: 72662.5, 0.00891947/step, 1.75788 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49290500 1878.4726 10254.4973 6908.0096 68.5640 -67850.4254 -659.9778 0.0000 0.0000 22042.2444 -27358.6152 311.4901 -49400.8596 -27178.2215 309.5491 -285.0144 -284.5416 311804.3732 7.9001 7.0851 PRESSURE: 49291000 -476.413 -200.786 129.973 -200.786 269.452 -54.5636 129.973 -54.5636 -443.115 GPRESSURE: 49291000 -435.081 47.2327 383.555 -221.349 167.35 112.248 68.5969 -395.072 -320.843 PRESSAVG: 49291000 -62.3942 -41.6548 -13.1301 -41.6548 -26.108 -6.96725 -13.1301 -6.96725 10.4904 GPRESSAVG: 49291000 -62.9821 -41.9221 -14.7777 -41.3483 -25.8104 -8.4181 -14.1129 -4.8764 10.8961 TIMING: 49291000 CPU: 72667, 0.00899702/step Wall: 72667, 0.00899702/step, 1.77191 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49291000 1870.5575 10334.3529 6911.5650 89.6128 -67751.5940 -693.4087 0.0000 0.0000 21826.7405 -27412.1740 308.4447 -49238.9146 -27231.6523 309.6560 -216.6919 -196.1914 311722.0713 -26.0039 -25.9655 PRESSURE: 49291500 786.797 -251.647 128.774 -251.647 452.107 315.056 128.774 315.056 -20.1148 GPRESSURE: 49291500 601.847 -273.935 202.242 -144.253 413.012 296.932 233.075 290.995 250.393 PRESSAVG: 49291500 15.3094 -53.9947 -3.40983 -53.9947 -47.9161 50.897 -3.40983 50.897 -6.1731 GPRESSAVG: 49291500 15.7615 -53.7841 -2.34844 -54.2298 -51.9798 51.818 -3.97324 50.4953 -5.73016 TIMING: 49291500 CPU: 72671.5, 0.00886456/step Wall: 72671.5, 0.00886456/step, 1.74459 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49291500 1852.1299 10304.1276 6837.0117 96.6219 -67801.1711 -680.8920 0.0000 0.0000 21907.0019 -27485.1701 309.5789 -49392.1720 -27317.8633 309.4431 406.2630 421.7506 310787.4223 -12.9266 -13.9828 LDB: ============= START OF LOAD BALANCING ============== 72675.2 LDB: ============== END OF LOAD BALANCING =============== 72675.2 LDB: =============== DONE WITH MIGRATION ================ 72675.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72675.5 LDB: Largest compute 2536 load 0.039222 is 13.1% of average load 0.300362 LDB: Average compute 0.011374 is 3.8% of average load 0.300362 LDB: TIME 72675.5 LOAD: AVG 0.300362 MAX 0.322626 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72675.5 LOAD: AVG 0.300362 MAX 0.322626 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72675.5 LOAD: AVG 0.300362 MAX 0.317723 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72675.5 LDB: =============== DONE WITH MIGRATION ================ 72675.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49292000 -247.729 46.7878 97.3523 46.7878 -444.716 25.7241 97.3523 25.7241 271.798 GPRESSURE: 49292000 -200.094 6.35179 83.4585 73.5598 -311.27 -193.779 143.837 -0.537749 188.24 PRESSAVG: 49292000 44.1412 15.683 29.846 15.683 -81.8702 49.2713 29.846 49.2713 18.8449 GPRESSAVG: 49292000 43.0143 15.4265 31.8937 14.5019 -80.7714 48.2262 28.4691 50.5876 18.4879 TIMING: 49292000 CPU: 72675.9, 0.00887378/step Wall: 72675.9, 0.00887378/step, 1.74518 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49292000 1897.4676 10357.5233 6832.3605 74.1159 -67650.1129 -718.1110 0.0000 0.0000 21763.1932 -27443.5633 307.5467 -49206.7565 -27280.3359 309.6958 -140.2154 -107.7079 310513.0335 -6.2947 -6.4231 PRESSURE: 49292500 -561.497 360.184 -60.8184 360.184 72.6064 -193.904 -60.8184 -193.904 -147.067 GPRESSURE: 49292500 -461.166 253.482 30.8559 516.738 -65.4862 -38.8956 41.3041 -203.743 -179.514 PRESSAVG: 49292500 23.8961 24.7771 3.20476 24.7771 -60.4536 -1.24044 3.20476 -1.24044 -10.7077 GPRESSAVG: 49292500 23.1268 22.676 1.08913 24.6821 -61.3899 -2.00507 4.27164 -0.0544598 -11.2572 TIMING: 49292500 CPU: 72680.3, 0.0088525/step Wall: 72680.3, 0.0088525/step, 1.73976 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49292500 1887.1052 10552.1301 6838.4479 81.3010 -67533.8232 -743.7348 0.0000 0.0000 22065.5830 -26852.9907 311.8199 -48918.5738 -26680.4854 311.3796 -211.9860 -235.3887 310843.4390 -15.7550 -16.5068 PRESSURE: 49293000 279.219 551.689 -164.662 551.689 -840.539 -19.2594 -164.662 -19.2594 -97.9516 GPRESSURE: 49293000 92.8808 423.903 -173.473 620.538 -679.685 8.21342 -176.183 3.84329 -2.76828 PRESSAVG: 49293000 -29.437 64.7765 11.781 64.7765 35.1991 55.1398 11.781 55.1398 -13.2367 GPRESSAVG: 49293000 -29.4928 66.0395 10.5893 63.324 34.9941 54.029 11.6181 52.5014 -12.3237 TIMING: 49293000 CPU: 72684.8, 0.0088988/step Wall: 72684.8, 0.0088988/step, 1.74763 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49293000 1888.7484 10367.6115 6856.2284 81.5714 -67904.1790 -483.7047 0.0000 0.0000 21914.4503 -27279.2738 309.6842 -49193.7241 -27114.7886 311.4063 -219.7573 -196.5242 311021.9140 -2.4915 -2.2741 LDB: ============= START OF LOAD BALANCING ============== 72689.4 LDB: ============== END OF LOAD BALANCING =============== 72689.4 LDB: =============== DONE WITH MIGRATION ================ 72689.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72689.7 LDB: Largest compute 280 load 0.041309 is 13.8% of average load 0.298664 LDB: Average compute 0.011324 is 3.8% of average load 0.298664 LDB: TIME 72689.7 LOAD: AVG 0.298664 MAX 0.320015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72689.7 LOAD: AVG 0.298664 MAX 0.320015 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72689.7 LOAD: AVG 0.298664 MAX 0.315455 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72689.7 LDB: =============== DONE WITH MIGRATION ================ 72689.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49293500 1.70436 633.763 -56.0247 633.763 -86.0259 486.866 -56.0247 486.866 -293.552 GPRESSURE: 49293500 -64.1199 318.723 -22.3663 577.539 -132.101 433.49 -216.203 400.278 -179.206 PRESSAVG: 49293500 99.2502 15.9549 -14.2587 15.9549 -54.3147 -7.39889 -14.2587 -7.39889 -33.5023 GPRESSAVG: 49293500 102.117 18.0413 -15.6572 17.0167 -54.6843 -8.1314 -15.1431 -7.53194 -33.7024 TIMING: 49293500 CPU: 72689.2, 0.00882367/step Wall: 72689.2, 0.00882367/step, 1.73165 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49293500 1850.1712 10313.5180 6874.0459 76.4841 -67689.0526 -679.6780 0.0000 0.0000 22024.6674 -27229.8439 311.2417 -49254.5113 -27064.3813 311.2112 -125.9578 -125.1424 312554.4849 3.8111 4.5768 PRESSURE: 49294000 574.366 -275.332 28.3162 -275.332 19.0188 81.3601 28.3162 81.3601 210.721 GPRESSURE: 49294000 620.351 -429.832 -35.1849 -161.821 14.4819 -31.4751 -43.7957 -27.6484 182.344 PRESSAVG: 49294000 -10.0428 48.35 -123.138 48.35 -10.014 -22.7736 -123.138 -22.7736 -2.10251 GPRESSAVG: 49294000 -12.2829 49.7262 -121.698 46.7198 -9.12152 -22.8006 -123.883 -23.9041 -3.04926 TIMING: 49294000 CPU: 72693.6, 0.0088317/step Wall: 72693.6, 0.0088317/step, 1.73199 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49294000 1843.6172 10278.3634 6877.3772 84.2548 -67662.0733 -547.5298 0.0000 0.0000 21992.7951 -27133.1954 310.7913 -49125.9905 -26966.4667 310.5631 268.0354 272.3922 311157.7324 -7.3864 -8.1512 PRESSURE: 49294500 -183.678 276.938 -190.537 276.938 -403.111 265.812 -190.537 265.812 -1031.97 GPRESSURE: 49294500 -175.127 265.919 -197.326 295.179 -285.069 202.631 -23.0456 105.214 -1052.47 PRESSAVG: 49294500 -17.1798 23.1626 27.459 23.1626 27.4603 -6.9206 27.459 -6.9206 9.09328 GPRESSAVG: 49294500 -15.6321 22.3638 25.8696 24.9872 28.9938 -5.87122 28.7162 -4.14098 10.3813 TIMING: 49294500 CPU: 72698.1, 0.00890709/step Wall: 72698.1, 0.00890709/step, 1.74554 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49294500 1830.4080 10532.3642 6889.5677 80.8323 -67345.6161 -941.3068 0.0000 0.0000 21868.2408 -27085.5099 309.0312 -48953.7507 -26914.5539 311.2422 -539.5851 -504.2223 310884.0827 6.4579 7.9143 LDB: ============= START OF LOAD BALANCING ============== 72703.6 LDB: ============== END OF LOAD BALANCING =============== 72703.6 LDB: =============== DONE WITH MIGRATION ================ 72703.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72703.9 LDB: Largest compute 280 load 0.041453 is 13.8% of average load 0.299510 LDB: Average compute 0.011364 is 3.8% of average load 0.299510 LDB: TIME 72703.9 LOAD: AVG 0.29951 MAX 0.324194 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72704 LOAD: AVG 0.29951 MAX 0.324194 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72704 LOAD: AVG 0.29951 MAX 0.317319 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72704 LDB: =============== DONE WITH MIGRATION ================ 72704 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49295000 WRITING COORDINATES TO RESTART FILE AT STEP 49295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49295000 -812.466 -154.193 -33.8192 -154.193 -190.656 89.0409 -33.8192 89.0409 310.303 GPRESSURE: 49295000 -774.006 83.2588 54.7505 -235.868 -124.54 66.3339 1.98782 124.38 227.789 PRESSAVG: 49295000 -34.0252 -7.93998 12.1625 -7.93997 -38.8223 9.80417 12.1625 9.80417 -17.1252 GPRESSAVG: 49295000 -32.5845 -8.6651 13.9864 -9.01594 -39.4066 8.73105 11.174 11.2547 -16.9402 TIMING: 49295000 CPU: 72702.6, 0.00898723/step Wall: 72702.6, 0.00898723/step, 1.76 hours remaining, 3769.523438 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: 49295000 1883.0190 10264.6456 6870.8381 92.3950 -67792.9617 -516.5757 0.0000 0.0000 21867.7071 -27330.9326 309.0236 -49198.6397 -27164.6236 310.2730 -230.9397 -223.5857 310582.2130 -29.9909 -29.6437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49295000 PRESSURE: 49295500 282.147 68.8822 205.573 68.8822 -17.8254 204.996 205.573 204.996 24.5317 GPRESSURE: 49295500 234.914 68.0702 129.025 267.838 106.551 238.16 -4.77847 186.547 18.0439 PRESSAVG: 49295500 -9.45058 -9.30824 -17.0951 -9.30824 54.211 18.317 -17.0951 18.317 27.5711 GPRESSAVG: 49295500 -10.3523 -8.93746 -18.1868 -8.76407 57.5773 19.5308 -15.9181 16.8871 26.2558 TIMING: 49295500 CPU: 72707, 0.00884656/step Wall: 72707, 0.00884656/step, 1.73122 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49295500 1949.1150 10232.9818 6808.5855 81.6259 -67745.1437 -621.0588 0.0000 0.0000 21909.8907 -27384.0035 309.6197 -49293.8942 -27217.8521 309.4265 96.2845 119.8364 310374.7584 24.1105 24.4936 PRESSURE: 49296000 -416.701 475.205 -139.424 475.205 148.836 3.972 -139.424 3.972 40.1172 GPRESSURE: 49296000 -410.429 471.639 -199.99 533.961 134.099 262.087 -0.710941 -37.3513 33.3145 PRESSAVG: 49296000 -103.779 77.143 -59.0543 77.143 45.5544 -86.6962 -59.0543 -86.6962 -0.0425207 GPRESSAVG: 49296000 -103.178 76.7627 -59.938 77.2079 45.3333 -85.4971 -56.9681 -86.6527 -0.426643 TIMING: 49296000 CPU: 72711.4, 0.00886442/step Wall: 72711.4, 0.00886442/step, 1.73349 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49296000 1864.0876 10406.6709 6899.6260 77.4876 -67747.6569 -682.2865 0.0000 0.0000 22117.9717 -27064.0996 312.5602 -49182.0713 -26892.4588 310.4964 -75.9158 -81.0052 310381.9909 -19.4222 -19.4238 PRESSURE: 49296500 -488.337 -229.746 46.1156 -229.746 729.134 240.823 46.1156 240.823 691.719 GPRESSURE: 49296500 -197.599 -226.668 -109.241 -126.169 552.583 228.866 241.761 248.464 597.217 PRESSAVG: 49296500 -136.089 149.131 -7.94748 149.131 97.7183 -45.1676 -7.94748 -45.1676 -9.78846 GPRESSAVG: 49296500 -135.31 149.256 -4.19253 149.145 98.3853 -45.2653 -9.26893 -46.3021 -9.92266 TIMING: 49296500 CPU: 72715.8, 0.00881021/step Wall: 72715.8, 0.00881021/step, 1.72166 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49296500 1903.9849 10277.9133 6850.0169 76.8229 -67750.9571 -429.7517 0.0000 0.0000 21750.3121 -27321.6586 307.3646 -49071.9707 -27140.9313 310.7038 310.8385 317.4002 311453.0423 -16.0529 -15.6157 LDB: ============= START OF LOAD BALANCING ============== 72717.8 LDB: ============== END OF LOAD BALANCING =============== 72717.8 LDB: =============== DONE WITH MIGRATION ================ 72717.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72718.1 LDB: Largest compute 280 load 0.042517 is 14.2% of average load 0.299468 LDB: Average compute 0.011364 is 3.8% of average load 0.299468 LDB: TIME 72718.1 LOAD: AVG 0.299468 MAX 0.327648 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72718.1 LOAD: AVG 0.299468 MAX 0.327648 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72718.1 LOAD: AVG 0.299468 MAX 0.316832 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72718.1 LDB: =============== DONE WITH MIGRATION ================ 72718.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49297000 480.864 192.27 -234.883 192.27 -119.168 -277.311 -234.883 -277.311 -148.454 GPRESSURE: 49297000 539.156 162.22 -188.422 256.767 -121.938 -373.129 -350.718 -314.44 -116.474 PRESSAVG: 49297000 -82.9259 81.2532 55.5623 81.2532 92.6689 -53.5909 55.5623 -53.5909 1.178 GPRESSAVG: 49297000 -82.8646 79.386 55.9134 83.6619 93.4482 -55.782 54.7907 -52.0724 2.52504 TIMING: 49297000 CPU: 72720.2, 0.00882586/step Wall: 72720.2, 0.00882586/step, 1.72349 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49297000 1866.9123 10297.5362 6825.2724 90.5916 -67701.5983 -765.6998 0.0000 0.0000 22082.2966 -27304.6890 312.0561 -49386.9856 -27135.1975 310.0042 71.0806 100.2480 311084.4647 3.6403 4.3695 PRESSURE: 49297500 210.543 90.1207 -72.6869 90.1207 -57.7946 -204.526 -72.6869 -204.526 -102.698 GPRESSURE: 49297500 272.539 360.934 36.3506 44.2498 -5.23377 -215.283 -164.559 -103.653 -114.444 PRESSAVG: 49297500 -53.5946 21.8267 38.1211 21.8267 52.2937 -11.8833 38.1211 -11.8833 32.2566 GPRESSAVG: 49297500 -55.0326 21.4658 37.4753 19.2843 50.6046 -10.9389 38.879 -11.8862 30.7972 TIMING: 49297500 CPU: 72724.6, 0.00877095/step Wall: 72724.6, 0.00877095/step, 1.71155 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49297500 1914.8698 10238.6784 6887.2070 79.5903 -68024.2539 -483.2172 0.0000 0.0000 22042.3629 -27344.7627 311.4918 -49387.1255 -27174.5553 310.6854 16.6834 50.9538 311679.0450 10.3185 8.7897 PRESSURE: 49298000 224.602 -7.68797 30.2615 -7.68797 -349.446 -191.044 30.2615 -191.044 931.012 GPRESSURE: 49298000 258.046 55.1295 27.5746 82.408 -82.5509 -158.289 -25.9439 -237.764 703.422 PRESSAVG: 49298000 1.41963 -0.30548 11.5291 -0.30548 -1.06442 10.363 11.5291 10.363 -31.3416 GPRESSAVG: 49298000 0.254594 0.0600008 12.3992 -1.14161 -2.38753 8.95983 10.4638 10.3125 -32.4153 TIMING: 49298000 CPU: 72729, 0.00883694/step Wall: 72729, 0.00883694/step, 1.7232 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49298000 1798.5737 10493.5685 6826.3572 73.1126 -67934.8983 -651.7343 0.0000 0.0000 21707.2179 -27687.8027 306.7557 -49395.0206 -27526.1382 309.4833 268.7226 292.9724 310636.5839 -10.3288 -11.5161 LDB: ============= START OF LOAD BALANCING ============== 72731.9 LDB: ============== END OF LOAD BALANCING =============== 72731.9 LDB: =============== DONE WITH MIGRATION ================ 72731.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72732.2 LDB: Largest compute 280 load 0.042035 is 14.0% of average load 0.299982 LDB: Average compute 0.011379 is 3.8% of average load 0.299982 LDB: TIME 72732.2 LOAD: AVG 0.299982 MAX 0.320323 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72732.2 LOAD: AVG 0.299982 MAX 0.320323 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72732.2 LOAD: AVG 0.299982 MAX 0.317654 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72732.2 LDB: =============== DONE WITH MIGRATION ================ 72732.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49298500 -546.249 129.548 50.9881 129.548 311.261 -358.66 50.9881 -358.66 -640.771 GPRESSURE: 49298500 -437.703 160.89 204.231 104.986 106.156 -404.839 195.552 -280.571 -565.323 PRESSAVG: 49298500 -112.069 69.9709 39.2304 69.9709 20.766 -19.73 39.2304 -19.73 -23.7182 GPRESSAVG: 49298500 -111.502 69.8525 38.6613 71.0975 20.9996 -18.841 39.1261 -20.0458 -24.2612 TIMING: 49298500 CPU: 72733.5, 0.00886483/step Wall: 72733.5, 0.00886483/step, 1.72741 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49298500 1841.0954 10324.2527 6819.7919 82.2145 -67919.5311 -594.4342 0.0000 0.0000 21883.4624 -27563.1483 309.2463 -49446.6107 -27397.1680 308.5267 -291.9198 -298.9564 312668.4319 -38.3404 -38.2546 PRESSURE: 49299000 207.109 277.624 -66.6442 277.624 554.606 86.6766 -66.6442 86.6766 112.183 GPRESSURE: 49299000 428.99 242.231 -64.2502 358.596 276.891 -106.241 16.0238 -62.5777 178.274 PRESSAVG: 49299000 -34.0203 73.0875 -81.9511 73.0875 10.4854 -0.448704 -81.9511 -0.448704 0.434191 GPRESSAVG: 49299000 -32.0874 72.7427 -81.8419 73.2666 9.81592 -0.723278 -82.5897 0.0543469 0.623802 TIMING: 49299000 CPU: 72737.9, 0.00882257/step Wall: 72737.9, 0.00882257/step, 1.71795 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49299000 1869.5725 10223.0068 6841.6894 78.5433 -68071.1611 -395.0447 0.0000 0.0000 21823.5660 -27629.8280 308.3998 -49453.3939 -27467.8612 308.3100 291.2994 294.7182 312220.0295 -7.7002 -7.2159 PRESSURE: 49299500 -706.721 195.946 -272.897 195.946 -407.581 56.5878 -272.897 56.5878 111.018 GPRESSURE: 49299500 -714.855 289.632 -155.859 140.258 -496.551 173.69 -322.626 172.247 234.113 PRESSAVG: 49299500 45.5698 105.569 -15.3566 105.569 9.0696 27.3114 -15.3566 27.3114 -32.5817 GPRESSAVG: 49299500 45.6637 105.514 -16.9962 104.799 10.5838 27.3025 -14.1098 25.4223 -31.9836 TIMING: 49299500 CPU: 72742.3, 0.00878992/step Wall: 72742.3, 0.00878992/step, 1.71037 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49299500 1924.5277 10345.2501 6845.8056 83.3533 -67929.1545 -584.9461 0.0000 0.0000 21686.6886 -27628.4754 306.4655 -49315.1639 -27460.2867 308.7061 -334.4277 -325.7643 312617.5940 7.3525 8.0880 LDB: ============= START OF LOAD BALANCING ============== 72746 LDB: ============== END OF LOAD BALANCING =============== 72746 LDB: =============== DONE WITH MIGRATION ================ 72746 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72746.3 LDB: Largest compute 280 load 0.039106 is 13.1% of average load 0.299372 LDB: Average compute 0.011325 is 3.8% of average load 0.299372 LDB: TIME 72746.3 LOAD: AVG 0.299372 MAX 0.324528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72746.3 LOAD: AVG 0.299372 MAX 0.324528 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72746.3 LOAD: AVG 0.299372 MAX 0.316899 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72746.3 LDB: =============== DONE WITH MIGRATION ================ 72746.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49300000 WRITING COORDINATES TO RESTART FILE AT STEP 49300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49300000 -169.528 357.676 209.717 357.676 -32.3735 45.9175 209.717 45.9175 481.326 GPRESSURE: 49300000 -85.2474 448.657 126.215 191.31 85.9575 -38.5862 180.126 -49.4572 278.975 PRESSAVG: 49300000 -52.2779 62.4439 -6.89516 62.4439 52.5933 -60.0094 -6.89516 -60.0094 30.3866 GPRESSAVG: 49300000 -53.577 62.6658 -7.43324 63.5368 54.0658 -60.2239 -8.68142 -58.9942 30.6235 TIMING: 49300000 CPU: 72746.7, 0.00884516/step Wall: 72746.7, 0.00884516/step, 1.71989 hours remaining, 3769.523438 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: 49300000 1894.2395 10270.9459 6883.3425 88.0573 -68015.2520 -593.7966 0.0000 0.0000 22059.5836 -27412.8797 311.7351 -49472.4634 -27236.6126 309.5106 93.1414 93.2284 312610.8399 10.2340 10.3708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49300000 PRESSURE: 49300500 -26.1484 5.03829 256.64 5.03829 187.728 -226.184 256.64 -226.184 -714.09 GPRESSURE: 49300500 -125.835 200.209 119.341 18.0698 349.216 -110.034 167.014 -253.633 -735.226 PRESSAVG: 49300500 -22.7334 44.7275 -19.0042 44.7275 17.3605 -13.5198 -19.0042 -13.5198 3.97913 GPRESSAVG: 49300500 -21.862 46.1858 -20.2099 46.9904 18.0454 -11.5689 -17.9328 -17.5229 4.50339 TIMING: 49300500 CPU: 72751.1, 0.00877127/step Wall: 72751.1, 0.00877127/step, 1.70431 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49300500 1805.8399 10513.0320 6869.5209 72.1003 -67959.2812 -566.3272 0.0000 0.0000 22160.3508 -27104.7646 313.1591 -49265.1154 -26925.6532 310.6634 -184.1699 -170.6150 310858.6399 -0.4646 0.2289 PRESSURE: 49301000 144.143 62.5747 192.997 62.5747 370.015 74.3877 192.997 74.3877 420.264 GPRESSURE: 49301000 178.586 -72.9989 85.9845 -67.5207 346.144 11.6172 361.851 79.8217 472.35 PRESSAVG: 49301000 -12.6374 65.5714 19.9678 65.5714 -15.2659 20.9182 19.9678 20.9182 -3.98828 GPRESSAVG: 49301000 -12.2669 63.9715 19.2899 66.9661 -16.6303 20.2652 22.1707 22.2734 -2.14703 TIMING: 49301000 CPU: 72755.5, 0.00875948/step Wall: 72755.5, 0.00875948/step, 1.7008 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49301000 1920.9899 10244.7620 6835.6438 82.0155 -68143.0399 -508.7495 0.0000 0.0000 21945.5777 -27622.8005 310.1240 -49568.3782 -27448.8113 310.4738 311.4742 332.3601 310783.5137 -10.6305 -10.3481 LDB: ============= START OF LOAD BALANCING ============== 72760.1 LDB: ============== END OF LOAD BALANCING =============== 72760.1 LDB: =============== DONE WITH MIGRATION ================ 72760.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72760.4 LDB: Largest compute 2561 load 0.038024 is 12.6% of average load 0.300730 LDB: Average compute 0.011411 is 3.8% of average load 0.300730 LDB: TIME 72760.4 LOAD: AVG 0.30073 MAX 0.322123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72760.4 LOAD: AVG 0.30073 MAX 0.322123 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72760.4 LOAD: AVG 0.30073 MAX 0.318081 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72760.4 LDB: =============== DONE WITH MIGRATION ================ 72760.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49301500 8.93468 228.171 -252.972 228.171 -459.152 24.2535 -252.972 24.2535 -718.707 GPRESSURE: 49301500 69.7582 202.364 -234.067 217.474 -417.386 40.5579 -112.505 90.5092 -677.302 PRESSAVG: 49301500 -6.9058 76.4413 -21.3178 76.4413 -33.4702 -15.3907 -21.3178 -15.3907 2.71493 GPRESSAVG: 49301500 -7.52871 77.8493 -20.4181 76.7279 -32.5821 -17.1166 -24.7165 -15.2752 4.12863 TIMING: 49301500 CPU: 72759.9, 0.00889753/step Wall: 72759.9, 0.00889753/step, 1.72637 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49301500 1865.1003 10308.9084 6888.9777 87.5310 -67898.8248 -806.2700 0.0000 0.0000 21920.4335 -27634.1439 309.7687 -49554.5774 -27456.9344 309.3172 -389.6413 -341.6434 310691.0903 -12.5537 -11.9941 PRESSURE: 49302000 -205.081 343.866 -128.719 343.866 838.026 318.716 -128.719 318.716 -556.649 GPRESSURE: 49302000 -247.85 162.503 -206.69 281.242 906.466 241.333 -405.377 173.034 -491.352 PRESSAVG: 49302000 34.2976 46.5418 3.1638 46.5418 -12.2619 72.8739 3.1638 72.8739 6.69339 GPRESSAVG: 49302000 33.0533 44.6073 1.91447 44.7507 -11.3517 72.9992 3.39277 72.4719 8.47804 TIMING: 49302000 CPU: 72764.3, 0.00882755/step Wall: 72764.3, 0.00882755/step, 1.71156 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49302000 1931.3823 10281.8159 6840.8127 64.4542 -67905.1263 -551.3826 0.0000 0.0000 21922.0219 -27416.0219 309.7912 -49338.0438 -27238.7290 309.9171 25.4317 55.7546 311700.1907 9.5764 10.0599 PRESSURE: 49302500 14.5941 243.243 328.927 243.243 654.244 94.5666 328.927 94.5666 370.067 GPRESSURE: 49302500 179.263 54.9269 248.637 256.035 587.338 148.357 412.104 375.602 289.623 PRESSAVG: 49302500 68.6186 44.8923 50.4371 44.8923 -14.4574 -24.1274 50.4371 -24.1274 -5.50208 GPRESSAVG: 49302500 68.0373 46.6102 50.1665 46.3495 -15.2424 -23.1324 51.1682 -23.5689 -6.85971 TIMING: 49302500 CPU: 72768.8, 0.00888323/step Wall: 72768.8, 0.00888323/step, 1.72113 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49302500 1863.5832 10396.8390 6822.7922 82.1299 -67822.6047 -606.7415 0.0000 0.0000 21884.6966 -27379.3052 309.2637 -49264.0018 -27201.4544 310.1153 346.3017 352.0745 310574.6842 16.2197 15.3117 LDB: ============= START OF LOAD BALANCING ============== 72774.2 LDB: ============== END OF LOAD BALANCING =============== 72774.2 LDB: =============== DONE WITH MIGRATION ================ 72774.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72774.6 LDB: Largest compute 280 load 0.041672 is 13.9% of average load 0.299910 LDB: Average compute 0.011394 is 3.8% of average load 0.299910 LDB: TIME 72774.6 LOAD: AVG 0.29991 MAX 0.32311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72774.6 LOAD: AVG 0.29991 MAX 0.32311 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72774.6 LOAD: AVG 0.29991 MAX 0.317859 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72774.6 LDB: =============== DONE WITH MIGRATION ================ 72774.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49303000 -317.182 -1.92854 171.237 -1.92854 -110.235 -38.0531 171.237 -38.0531 656.483 GPRESSURE: 49303000 -270.589 -24.1635 203.918 4.0759 -131.147 -3.19636 119.239 -151.16 680.895 PRESSAVG: 49303000 -36.7396 27.0936 9.50391 27.0936 7.0507 -15.6833 9.50391 -15.6833 8.94207 GPRESSAVG: 49303000 -35.9896 28.0363 9.92847 26.413 6.1697 -16.4573 12.476 -18.0793 9.51748 TIMING: 49303000 CPU: 72773.2, 0.00885777/step Wall: 72773.2, 0.00885777/step, 1.71496 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49303000 1899.3065 10340.5936 6862.7493 93.1712 -67901.1151 -573.7084 0.0000 0.0000 21805.7877 -27473.2151 308.1486 -49279.0028 -27312.1402 309.6664 76.3553 93.0534 311098.3531 -6.9156 -6.7675 PRESSURE: 49303500 435.804 -251.17 631.143 -251.17 -76.938 -107.799 631.143 -107.799 -32.8905 GPRESSURE: 49303500 234.437 -344.394 519.351 -306.41 86.9503 -10.3754 531.217 88.075 55.8889 PRESSAVG: 49303500 -25.8146 17.4917 12.6539 17.4917 0.93251 30.6408 12.6539 30.6408 6.72059 GPRESSAVG: 49303500 -24.8631 17.1131 11.5602 17.1111 1.35524 29.814 12.5106 32.3594 6.60879 TIMING: 49303500 CPU: 72777.6, 0.00882552/step Wall: 72777.6, 0.00882552/step, 1.70749 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49303500 1879.1875 10444.7756 6905.6543 74.7634 -67758.3438 -749.8106 0.0000 0.0000 21856.6845 -27347.0892 308.8678 -49203.7737 -27179.1812 309.9732 108.6584 125.7588 310398.5682 -6.0538 -5.6330 PRESSURE: 49304000 116.162 -6.47856 271.29 -6.47856 -68.764 -315.664 271.29 -315.664 387.75 GPRESSURE: 49304000 249.738 -9.17723 91.9173 41.7636 -120.218 -70.3444 232.057 -182.251 401.266 PRESSAVG: 49304000 22.0922 -45.9653 4.2679 -45.9653 -65.4212 50.2065 4.2679 50.2065 11.2618 GPRESSAVG: 49304000 23.444 -45.9848 3.33293 -44.8195 -64.1504 50.5942 5.79715 50.7974 10.4214 TIMING: 49304000 CPU: 72782, 0.00886658/step Wall: 72782, 0.00886658/step, 1.71421 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49304000 1862.6674 10136.1707 6845.5412 90.4080 -67694.3944 -677.3715 0.0000 0.0000 21855.9878 -27580.9908 308.8580 -49436.9786 -27407.5168 309.2589 145.0495 176.9288 311041.0659 -10.6891 -10.0950 PRESSURE: 49304500 208.192 -106.483 -49.9833 -106.483 598.163 -118.518 -49.9833 -118.518 -38.6615 GPRESSURE: 49304500 372.792 -7.18987 -68.443 -97.2537 537.235 79.1908 89.5943 -194.292 -56.8076 PRESSAVG: 49304500 -67.9126 -15.7193 -79.6428 -15.7193 77.0741 48.9725 -79.6428 48.9725 16.0065 GPRESSAVG: 49304500 -68.8684 -15.7004 -78.4397 -17.4621 77.5797 49.5102 -80.0862 48.4677 15.0851 TIMING: 49304500 CPU: 72786.5, 0.00882954/step Wall: 72786.5, 0.00882954/step, 1.70582 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49304500 1850.1625 10340.6193 6870.7154 89.3087 -67637.5074 -732.9210 0.0000 0.0000 21848.0202 -27371.6023 308.7454 -49219.6226 -27197.9045 309.2720 255.8978 284.4064 310815.9713 8.3893 7.9321 LDB: ============= START OF LOAD BALANCING ============== 72788.4 LDB: ============== END OF LOAD BALANCING =============== 72788.4 LDB: =============== DONE WITH MIGRATION ================ 72788.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72788.8 LDB: Largest compute 280 load 0.038674 is 12.9% of average load 0.300930 LDB: Average compute 0.011359 is 3.8% of average load 0.300930 LDB: TIME 72788.8 LOAD: AVG 0.30093 MAX 0.3239 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72788.8 LOAD: AVG 0.30093 MAX 0.3239 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72788.8 LOAD: AVG 0.30093 MAX 0.317997 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72788.8 LDB: =============== DONE WITH MIGRATION ================ 72788.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49305000 WRITING COORDINATES TO RESTART FILE AT STEP 49305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49305000 -291.071 -360.066 -450.46 -360.066 507.707 364.423 -450.46 364.423 144.326 GPRESSURE: 49305000 -230.85 -172.747 -505.792 -297.178 387.968 490.408 -416.31 371.187 225.951 PRESSAVG: 49305000 -45.142 0.518242 18.8438 0.518242 21.4067 6.80861 18.8438 6.80861 -10.8064 GPRESSAVG: 49305000 -47.2653 0.54513 19.3756 1.01255 21.6243 7.04031 18.1103 5.77845 -10.3142 TIMING: 49305000 CPU: 72790.9, 0.00884645/step Wall: 72790.9, 0.00884645/step, 1.70786 hours remaining, 3769.523438 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: 49305000 1882.0495 10293.5094 6903.7025 72.6265 -67695.2667 -687.9160 0.0000 0.0000 22004.3685 -27226.9263 310.9548 -49231.2948 -27057.6240 309.9540 120.3207 127.6899 311303.6576 -11.5139 -11.9851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49305000 PRESSURE: 49305500 -250.253 278.606 36.5333 278.606 -282.018 -417.373 36.5333 -417.373 -278.538 GPRESSURE: 49305500 -66.5485 412.266 -97.0869 261.239 -388.494 -223.856 -130.065 -578.822 -290.11 PRESSAVG: 49305500 -50.1441 78.5681 -38.1714 78.5681 -4.00263 13.8938 -38.1714 13.8938 5.20446 GPRESSAVG: 49305500 -50.2118 78.7553 -39.7037 76.7737 -3.41526 14.7172 -39.5172 12.7673 5.40522 TIMING: 49305500 CPU: 72795.3, 0.00886548/step Wall: 72795.3, 0.00886548/step, 1.7103 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49305500 1897.8727 10379.4670 6811.2140 79.1216 -67555.4237 -732.6317 0.0000 0.0000 22128.2142 -26992.1658 312.7050 -49120.3799 -26817.0478 312.0004 -270.2695 -248.3842 310635.0932 -16.3141 -16.0740 PRESSURE: 49306000 -118.32 -212.681 -453.885 -212.681 -465.358 -480.257 -453.885 -480.257 -396.327 GPRESSURE: 49306000 -231.334 -181.241 -593.598 -128.79 -370.955 -575.288 -224.753 -204.256 -416.984 PRESSAVG: 49306000 -12.6142 26.8789 -51.9802 26.8789 -31.642 -7.82142 -51.9802 -7.82142 8.52172 GPRESSAVG: 49306000 -12.4258 29.3042 -51.5771 27.2573 -31.4732 -5.97309 -50.5935 -6.88632 8.55759 TIMING: 49306000 CPU: 72799.7, 0.00883724/step Wall: 72799.7, 0.00883724/step, 1.70362 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49306000 1885.5890 10371.2488 6841.1986 80.4687 -67490.1959 -843.7865 0.0000 0.0000 22051.0276 -27104.4498 311.6142 -49155.4773 -26929.3682 311.4682 -326.6685 -339.7578 311971.6754 -11.9115 -11.7804 LDB: ============= START OF LOAD BALANCING ============== 72802.6 LDB: ============== END OF LOAD BALANCING =============== 72802.6 LDB: =============== DONE WITH MIGRATION ================ 72802.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72802.9 LDB: Largest compute 280 load 0.041481 is 13.8% of average load 0.300030 LDB: Average compute 0.011354 is 3.8% of average load 0.300030 LDB: TIME 72802.9 LOAD: AVG 0.30003 MAX 0.322193 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72802.9 LOAD: AVG 0.30003 MAX 0.322193 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72802.9 LOAD: AVG 0.30003 MAX 0.317939 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72802.9 LDB: =============== DONE WITH MIGRATION ================ 72802.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49306500 -3.98662 77.1815 -116.383 77.1815 39.2503 -333.764 -116.383 -333.764 -348.722 GPRESSURE: 49306500 -54.4363 -48.1457 59.5966 284.515 -122.947 -475.204 -210.529 -220.622 -95.0923 PRESSAVG: 49306500 -104.728 20.4075 -32.5319 20.4075 77.8027 -23.4439 -32.5319 -23.4439 38.3832 GPRESSAVG: 49306500 -104.056 20.4236 -32.7061 19.4935 79.2243 -24.8815 -33.2612 -24.5194 36.8392 TIMING: 49306500 CPU: 72804.2, 0.00886496/step Wall: 72804.2, 0.00886496/step, 1.70774 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49306500 1851.1103 10292.1200 6826.5655 75.9812 -67801.1094 -470.3088 0.0000 0.0000 21923.6304 -27302.0110 309.8139 -49225.6413 -27121.0270 311.3265 -104.4860 -90.8253 311843.2292 3.8192 4.0024 PRESSURE: 49307000 -502.117 -125.931 189.504 -125.931 -388.083 23.5503 189.504 23.5503 -722.833 GPRESSURE: 49307000 -504.219 -7.60282 111.159 -239.766 -314.768 83.0307 291.748 71.4711 -699.052 PRESSAVG: 49307000 -7.05622 18.3933 -48.8265 18.3933 -28.3097 8.11071 -48.8265 8.11071 -29.6822 GPRESSAVG: 49307000 -5.15743 17.816 -47.9828 19.7184 -29.74 8.8045 -47.9926 8.57641 -28.3053 TIMING: 49307000 CPU: 72808.6, 0.00880488/step Wall: 72808.6, 0.00880488/step, 1.69494 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49307000 1844.4655 10368.1831 6863.0638 88.9688 -67803.1042 -778.6069 0.0000 0.0000 22091.4825 -27325.5474 312.1859 -49417.0299 -27152.6632 310.6553 -537.6776 -506.0130 311340.3490 -21.6827 -21.0676 PRESSURE: 49307500 155.25 181.89 -327.33 181.89 10.2559 89.432 -327.33 89.432 562.566 GPRESSURE: 49307500 257.717 254.91 -249.937 218.019 135.038 -6.46113 -301.586 60.0624 396.725 PRESSAVG: 49307500 43.4939 18.7377 -5.51981 18.7377 -20.4506 18.5965 -5.51981 18.5965 2.20313 GPRESSAVG: 49307500 45.0251 17.7322 -6.60778 19.8489 -19.1956 16.7558 -4.61332 18.3169 -0.143337 TIMING: 49307500 CPU: 72813, 0.00882201/step Wall: 72813, 0.00882201/step, 1.69701 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49307500 1862.3879 10360.8585 6831.6950 89.2403 -68126.8719 -440.6473 0.0000 0.0000 21958.2463 -27465.0913 310.3031 -49423.3376 -27302.9353 309.9243 242.6905 263.1601 309741.5276 8.4155 8.5621 LDB: ============= START OF LOAD BALANCING ============== 72816.7 LDB: ============== END OF LOAD BALANCING =============== 72816.7 LDB: =============== DONE WITH MIGRATION ================ 72816.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72817.1 LDB: Largest compute 280 load 0.039625 is 13.2% of average load 0.300185 LDB: Average compute 0.011360 is 3.8% of average load 0.300185 LDB: TIME 72817.1 LOAD: AVG 0.300185 MAX 0.320974 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72817.1 LOAD: AVG 0.300185 MAX 0.320974 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72817.1 LOAD: AVG 0.300185 MAX 0.316536 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72817.1 LDB: =============== DONE WITH MIGRATION ================ 72817.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49308000 -19.6897 -320.616 -148.341 -320.616 549.258 -81.5823 -148.341 -81.5823 516.075 GPRESSURE: 49308000 93.1115 -189.458 64.6619 -431.253 556.081 -6.91269 -48.5198 -38.015 426.041 PRESSAVG: 49308000 13.4468 7.50332 -46.205 7.50332 -68.6704 -0.50452 -46.205 -0.50452 -25.3255 GPRESSAVG: 49308000 14.6922 8.22043 -45.5216 7.9437 -69.2195 1.7834 -44.0693 -0.739946 -25.3351 TIMING: 49308000 CPU: 72817.4, 0.0088841/step Wall: 72817.4, 0.0088841/step, 1.70772 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49308000 1824.6453 10307.2846 6798.7762 75.5390 -67748.0756 -521.5566 0.0000 0.0000 21899.6707 -27363.7164 309.4753 -49263.3871 -27196.6769 309.7893 348.5477 358.4110 311518.4200 -26.8497 -26.6208 PRESSURE: 49308500 121.907 -49.3181 55.4713 -49.3181 254.371 -55.5764 55.4713 -55.5764 593.917 GPRESSURE: 49308500 -10.6764 41.1341 -10.8273 278.851 346.6 29.584 -42.0796 -35.8857 667.652 PRESSAVG: 49308500 10.6075 -12.9702 -18.5526 -12.9702 -36.2926 0.359378 -18.5526 0.359378 1.99902 GPRESSAVG: 49308500 10.7213 -13.9317 -18.4662 -12.1721 -37.5228 0.435026 -20.5983 3.31731 1.56855 TIMING: 49308500 CPU: 72821.8, 0.00878847/step Wall: 72821.8, 0.00878846/step, 1.68812 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49308500 1843.9875 10254.7723 6790.5232 76.2548 -68053.1902 -382.9363 0.0000 0.0000 21880.6852 -27589.9035 309.2070 -49470.5886 -27417.6843 309.5002 323.3985 334.5254 311863.1869 -7.8954 -8.4110 PRESSURE: 49309000 -553.364 -283.862 365.744 -283.862 -482.542 -232.104 365.744 -232.104 -765.826 GPRESSURE: 49309000 -447.724 -192.08 325.981 -388.038 -556.236 -117.893 196.592 -97.9465 -777.292 PRESSAVG: 49309000 -12.2578 58.8201 -42.7393 58.8201 63.8889 8.65182 -42.7393 8.65182 9.53385 GPRESSAVG: 49309000 -11.8825 60.3424 -40.7868 60.0789 65.1306 10.4921 -45.2398 7.91021 9.97432 TIMING: 49309000 CPU: 72826.2, 0.00877596/step Wall: 72826.2, 0.00877596/step, 1.6845 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49309000 1855.6209 10263.1522 6859.8354 92.0008 -67647.7474 -732.1153 0.0000 0.0000 21868.0400 -27441.2135 309.0283 -49309.2535 -27270.8969 309.3915 -600.5772 -593.7507 313092.9432 20.3883 21.0741 LDB: ============= START OF LOAD BALANCING ============== 72830.8 LDB: ============== END OF LOAD BALANCING =============== 72830.8 LDB: =============== DONE WITH MIGRATION ================ 72830.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72831.1 LDB: Largest compute 2543 load 0.038724 is 12.9% of average load 0.299965 LDB: Average compute 0.011363 is 3.8% of average load 0.299965 LDB: TIME 72831.1 LOAD: AVG 0.299965 MAX 0.333583 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72831.1 LOAD: AVG 0.299965 MAX 0.333583 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72831.1 LOAD: AVG 0.299965 MAX 0.317817 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72831.1 LDB: =============== DONE WITH MIGRATION ================ 72831.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49309500 -152.247 204.283 -247.236 204.283 -141.69 -85.9875 -247.236 -85.9875 -214.501 GPRESSURE: 49309500 -308.26 52.531 -110.942 484.776 -83.1557 -96.3603 -285.112 -35.1929 -54.8353 PRESSAVG: 49309500 -44.5803 23.8475 -44.1096 23.8475 47.2036 -16.0098 -44.1096 -16.0098 -5.12027 GPRESSAVG: 49309500 -43.9097 21.4099 -42.551 23.9065 45.9789 -17.4096 -42.6359 -17.554 -5.28154 TIMING: 49309500 CPU: 72830.6, 0.0087567/step Wall: 72830.6, 0.0087567/step, 1.67958 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49309500 1902.1625 10326.2767 6798.4987 79.6291 -67684.2955 -649.5282 0.0000 0.0000 21919.9423 -27307.3144 309.7618 -49227.2567 -27129.7183 309.5381 -169.4793 -148.7502 310957.7519 -0.8323 -1.0708 WRITING COORDINATES TO DCD FILE AT STEP 49310000 WRITING COORDINATES TO RESTART FILE AT STEP 49310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49310000 -307 -176.072 -298.863 -176.072 -913.047 -119.69 -298.863 -119.69 -121.698 GPRESSURE: 49310000 -380.53 -110.051 -122.149 -100.152 -782.553 -246.27 -442.45 -27.0897 -139.162 PRESSAVG: 49310000 15.9526 77.3279 -19.2806 77.3279 7.49251 8.06483 -19.2806 8.06483 -4.27399 GPRESSAVG: 49310000 16.5621 77.0334 -22.1517 76.0603 7.59289 8.65013 -17.8906 7.56527 -4.04214 TIMING: 49310000 CPU: 72835, 0.00879429/step Wall: 72835, 0.00879429/step, 1.68557 hours remaining, 3769.523438 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: 49310000 1873.2881 10297.8683 6763.1914 83.1761 -67499.8249 -830.1384 0.0000 0.0000 22020.3740 -27292.0653 311.1810 -49312.4393 -27120.5775 310.9611 -447.2482 -434.0816 311339.5378 6.3904 6.7043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49310000 PRESSURE: 49310500 202.551 -199.833 303.281 -199.833 -551.817 -326.535 303.281 -326.535 -596.72 GPRESSURE: 49310500 110.838 -260.256 224.662 -142.386 -459.236 -168.888 161.998 -412.359 -507.083 PRESSAVG: 49310500 5.42577 24.7963 -37.9822 24.7963 -20.4751 15.1529 -37.9822 15.1529 32.8119 GPRESSAVG: 49310500 4.14632 23.7998 -38.4611 27.1423 -21.4096 14.2488 -37.978 14.6137 33.0332 TIMING: 49310500 CPU: 72839.4, 0.00880043/step Wall: 72839.4, 0.00880043/step, 1.68553 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49310500 1847.0147 10360.8947 6846.5623 80.6833 -68055.8842 -492.4853 0.0000 0.0000 21960.4381 -27452.7763 310.3340 -49413.2144 -27283.4259 310.0206 -315.3289 -285.1605 310308.1112 5.9209 5.2566 LDB: ============= START OF LOAD BALANCING ============== 72844.8 LDB: ============== END OF LOAD BALANCING =============== 72844.8 LDB: =============== DONE WITH MIGRATION ================ 72844.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72845.2 LDB: Largest compute 280 load 0.040983 is 13.7% of average load 0.299387 LDB: Average compute 0.011333 is 3.8% of average load 0.299387 LDB: TIME 72845.2 LOAD: AVG 0.299387 MAX 0.327047 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72845.2 LOAD: AVG 0.299387 MAX 0.327047 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72845.2 LOAD: AVG 0.299387 MAX 0.316977 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72845.2 LDB: =============== DONE WITH MIGRATION ================ 72845.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49311000 490.205 -56.5281 158.37 -56.5281 -60.5338 208.522 158.37 208.522 32.2601 GPRESSURE: 49311000 413.578 -65.6136 126.781 108.124 -40.4224 2.93057 171.163 191.546 145.727 PRESSAVG: 49311000 -26.9836 -9.44097 -3.38099 -9.44097 26.9322 73.3646 -3.38099 73.3646 35.3062 GPRESSAVG: 49311000 -26.7884 -6.40329 -2.9025 -9.91694 27.8662 73.759 -4.13636 74.817 34.9446 TIMING: 49311000 CPU: 72843.8, 0.00883231/step Wall: 72843.8, 0.0088323/step, 1.6904 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49311000 1876.7698 10419.5720 6794.4473 93.9852 -68062.0730 -451.2892 0.0000 0.0000 21912.7427 -27415.8452 309.6600 -49328.5879 -27248.0946 309.3944 153.9770 172.9608 311184.8777 11.7516 12.0075 PRESSURE: 49311500 297.758 -217.609 611.486 -217.609 361.097 -98.6684 611.486 -98.6684 108.614 GPRESSURE: 49311500 269.688 -171.9 422.446 -88.3246 333.864 -33.8662 493.702 -45.867 222.053 PRESSAVG: 49311500 20.6063 65.8443 109.646 65.8443 48.5507 19.4794 109.646 19.4794 4.15786 GPRESSAVG: 49311500 20.9878 65.4464 109.198 66.1588 49.1033 20.0563 110.43 19.4935 4.23767 TIMING: 49311500 CPU: 72848.2, 0.00882158/step Wall: 72848.2, 0.00882158/step, 1.68713 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49311500 1875.8592 10467.1173 6793.0792 85.8490 -67846.7221 -631.9404 0.0000 0.0000 21939.2939 -27317.4638 310.0352 -49256.7577 -27143.9064 310.4000 255.8231 275.2019 311106.9686 24.4383 24.7763 PRESSURE: 49312000 -484.572 -120.015 307.251 -120.015 -928.362 -57.9898 307.251 -57.9898 2.52827 GPRESSURE: 49312000 -359.293 -111.138 266.264 -33.471 -901.164 -74.1352 230.555 69.2727 -98.4673 PRESSAVG: 49312000 -47.3019 36.9753 -4.95656 36.9753 -29.9301 -15.6815 -4.95656 -15.6815 -2.26425 GPRESSAVG: 49312000 -46.9739 37.8508 -5.07454 35.1451 -30.8539 -15.8717 -5.57513 -15.1488 -2.31981 TIMING: 49312000 CPU: 72852.6, 0.0087622/step Wall: 72852.6, 0.0087622/step, 1.67455 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49312000 1930.0185 10373.0573 6760.8699 94.2596 -67631.6167 -634.5046 0.0000 0.0000 22062.1378 -27045.7782 311.7712 -49107.9160 -26872.8206 310.6555 -470.1351 -452.9750 312059.1229 -26.4988 -26.7159 PRESSURE: 49312500 53.1176 198.27 58.7992 198.27 404.62 -83.2171 58.7992 -83.2171 752.05 GPRESSURE: 49312500 45.7424 265.117 73.4276 0.717675 295.844 23.4418 -33.3541 34.8 942.322 PRESSAVG: 49312500 27.3557 -11.2367 -4.64675 -11.2367 16.3026 -33.7609 -4.64675 -33.7609 -15.0703 GPRESSAVG: 49312500 27.7952 -9.4072 -5.20156 -13.8866 17.2038 -34.1561 -5.85052 -32.3291 -14.7259 TIMING: 49312500 CPU: 72857, 0.00879384/step Wall: 72857, 0.00879384/step, 1.67938 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49312500 1838.3702 10346.9752 6810.7274 80.4491 -67674.0017 -616.6466 0.0000 0.0000 22040.9892 -27173.1373 311.4723 -49214.1264 -26998.3346 310.8013 403.2626 427.9693 311343.0833 9.5293 10.0910 LDB: ============= START OF LOAD BALANCING ============== 72858.9 LDB: ============== END OF LOAD BALANCING =============== 72858.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 72858.9 LDB: ============= START OF LOAD BALANCING ============== 72859.3 LDB: Largest compute 280 load 0.038913 is 13.0% of average load 0.299509 LDB: Average compute 0.011342 is 3.8% of average load 0.299509 LDB: TIME 72859.3 LOAD: AVG 0.299509 MAX 0.318058 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72859.3 LOAD: AVG 0.299509 MAX 0.318058 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72859.3 LOAD: AVG 0.299509 MAX 0.317308 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72859.3 LDB: =============== DONE WITH MIGRATION ================ 72859.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49313000 -604.604 317.617 344.24 317.617 19.8156 520.342 344.24 520.342 62.4021 GPRESSURE: 49313000 -562.101 293.788 123.867 327.497 165.834 322.515 397.73 611.77 -143.999 PRESSAVG: 49313000 43.3561 70.4676 20.9199 70.4676 -4.55435 -10.0964 20.9199 -10.0964 -18.6666 GPRESSAVG: 49313000 43.6887 71.0431 20.4451 71.5055 -2.84147 -9.2205 22.069 -9.44382 -19.2065 TIMING: 49313000 CPU: 72861.4, 0.00885087/step Wall: 72861.4, 0.00885087/step, 1.68904 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49313000 1862.3833 10445.8110 6773.5968 88.6239 -67733.9935 -684.7397 0.0000 0.0000 21913.5106 -27334.8076 309.6709 -49248.3182 -27169.4853 310.6292 -174.1287 -180.0891 311102.4785 6.7117 7.2136 PRESSURE: 49313500 138.394 112.549 -82.7822 112.549 241.356 -131.847 -82.7822 -131.847 176.85 GPRESSURE: 49313500 206.041 222.61 -50.6115 248.677 213.324 -114.521 -421.134 -48.2005 218.273 PRESSAVG: 49313500 -44.2147 19.7943 -9.48153 19.7943 -0.432868 -3.39728 -9.48153 -3.39728 -12.4099 GPRESSAVG: 49313500 -43.9619 21.634 -8.85673 19.2721 -0.284095 -2.39761 -9.35876 -5.19182 -11.5495 TIMING: 49313500 CPU: 72865.8, 0.00883563/step Wall: 72865.8, 0.00883562/step, 1.6849 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49313500 1844.2698 10224.1998 6871.2732 74.4920 -67869.0419 -597.4589 0.0000 0.0000 21819.0287 -27633.2373 308.3357 -49452.2660 -27466.9823 310.4540 185.5329 212.5456 310329.2510 -19.0192 -18.5985 PRESSURE: 49314000 423.068 -124.746 32.0538 -124.746 405.988 286.964 32.0538 286.964 -198.269 GPRESSURE: 49314000 488.678 -56.5884 -29.973 53.9217 388.267 165.942 62.723 169.656 -217.136 PRESSAVG: 49314000 22.3468 44.292 -22.1451 44.292 31.1708 -12.3205 -22.1451 -12.3205 4.40209 GPRESSAVG: 49314000 22.6454 43.2654 -21.8498 45.0204 32.1339 -11.1154 -20.0847 -11.8861 4.84761 TIMING: 49314000 CPU: 72870.3, 0.00886577/step Wall: 72870.3, 0.00886577/step, 1.68942 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49314000 1854.2101 10418.6838 6851.3133 76.7420 -67769.8161 -643.8712 0.0000 0.0000 22033.0783 -27179.6599 311.3606 -49212.7381 -27007.5177 310.4429 210.2623 219.9364 310783.7276 19.3065 19.8756 LDB: ============= START OF LOAD BALANCING ============== 72873.1 LDB: ============== END OF LOAD BALANCING =============== 72873.1 LDB: =============== DONE WITH MIGRATION ================ 72873.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72873.4 LDB: Largest compute 280 load 0.039980 is 13.3% of average load 0.300686 LDB: Average compute 0.011415 is 3.8% of average load 0.300686 LDB: TIME 72873.4 LOAD: AVG 0.300686 MAX 0.321357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72873.4 LOAD: AVG 0.300686 MAX 0.321357 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72873.4 LOAD: AVG 0.300686 MAX 0.318206 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72873.4 LDB: =============== DONE WITH MIGRATION ================ 72873.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49314500 -105.846 42.9747 -446.467 42.9747 -470.71 142.713 -446.467 142.713 240.356 GPRESSURE: 49314500 -88.8153 7.29181 -317.735 -17.808 -352.095 193.563 -406.703 -110.939 176.763 PRESSAVG: 49314500 -10.2833 6.59951 -7.79671 6.59951 -28.4342 -28.0754 -7.79671 -28.0754 8.92036 GPRESSAVG: 49314500 -9.7526 6.31917 -9.93126 6.24575 -28.8179 -25.9422 -6.59709 -28.6995 9.34068 TIMING: 49314500 CPU: 72874.7, 0.0088705/step Wall: 72874.7, 0.0088705/step, 1.68909 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49314500 1887.6292 10326.5387 6774.2512 96.8811 -67767.7533 -674.2068 0.0000 0.0000 21816.3976 -27540.2623 308.2985 -49356.6599 -27356.5867 309.8142 -112.0668 -88.0488 311771.1118 -9.9324 -9.7433 WRITING COORDINATES TO DCD FILE AT STEP 49315000 WRITING COORDINATES TO RESTART FILE AT STEP 49315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49315000 -469.437 -124.56 127.354 -124.56 -176.546 55.0362 127.354 55.0362 623.353 GPRESSURE: 49315000 -230.379 45.788 242.976 44.5352 -219.234 80.7017 211.465 0.0991617 533.246 PRESSAVG: 49315000 -0.288516 6.39347 10.9857 6.39347 7.31559 12.198 10.9857 12.198 -5.148 GPRESSAVG: 49315000 -1.09122 8.60939 11.6606 5.91023 8.76231 12.1966 11.1776 15.622 -4.01113 TIMING: 49315000 CPU: 72879.3, 0.00912956/step Wall: 72879.3, 0.00912956/step, 1.73715 hours remaining, 3769.523438 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: 49315000 1820.6858 10302.9113 6865.2386 73.3445 -67859.2505 -584.8516 0.0000 0.0000 21775.6643 -27606.2576 307.7229 -49381.9220 -27438.3294 308.8171 -7.5434 27.8777 310891.0838 0.6264 1.2200 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49315000 PRESSURE: 49315500 444.561 119.802 292.375 119.802 543.825 -325.339 292.375 -325.339 624.165 GPRESSURE: 49315500 342.197 119.167 264.126 217.072 753.405 -154.524 299.534 -206.713 518.959 PRESSAVG: 49315500 -43.0636 53.4834 36.939 53.4834 26.9519 -7.10109 36.939 -7.10109 -1.16455 GPRESSAVG: 49315500 -43.4184 53.0063 35.5436 54.8895 27.4192 -7.30271 38.4177 -6.70884 -0.796503 TIMING: 49315500 CPU: 72883.7, 0.00886324/step Wall: 72883.7, 0.00886324/step, 1.68525 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49315500 1827.9040 10268.4415 6821.8107 76.8405 -68037.8928 -502.4592 0.0000 0.0000 21777.1582 -27768.1971 307.7440 -49545.3554 -27603.1512 308.7088 537.5173 538.1870 309864.2077 -5.7587 -5.5985 LDB: ============= START OF LOAD BALANCING ============== 72887.4 LDB: ============== END OF LOAD BALANCING =============== 72887.4 LDB: =============== DONE WITH MIGRATION ================ 72887.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72887.7 LDB: Largest compute 280 load 0.043190 is 14.4% of average load 0.300782 LDB: Average compute 0.011380 is 3.8% of average load 0.300782 LDB: TIME 72887.7 LOAD: AVG 0.300782 MAX 0.323048 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72887.8 LOAD: AVG 0.300782 MAX 0.323048 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72887.8 LOAD: AVG 0.300782 MAX 0.317258 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72887.8 LDB: =============== DONE WITH MIGRATION ================ 72887.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49316000 70.3404 50.5333 139.821 50.5333 -254.702 50.1166 139.821 50.1166 483.159 GPRESSURE: 49316000 76.596 -71.6576 208.422 -77.4409 -141.452 64.7889 228.425 -184.293 351.071 PRESSAVG: 49316000 -25.2286 49.1375 -16.7881 49.1375 110.314 -0.809373 -16.7881 -0.809373 30.3793 GPRESSAVG: 49316000 -25.1928 48.466 -16.6114 50.2544 110.076 -0.836126 -18.9324 0.173049 30.3286 TIMING: 49316000 CPU: 72888.1, 0.00882083/step Wall: 72888.1, 0.00882083/step, 1.67596 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49316000 1806.7826 10288.2106 6787.4737 87.2466 -68258.4221 -379.8631 0.0000 0.0000 21880.1991 -27788.3726 309.2001 -49668.5718 -27617.0591 308.0116 99.5991 95.4049 311009.2854 38.4882 38.4040 PRESSURE: 49316500 429.342 335.186 287.32 335.186 478.461 227.214 287.32 227.214 195.372 GPRESSURE: 49316500 460.265 426.12 181.27 321.507 505.82 219.803 430.554 125.623 235.856 PRESSAVG: 49316500 -113.999 24.338 -12.5539 24.338 94.2822 -24.3852 -12.5539 -24.3852 -2.86388 GPRESSAVG: 49316500 -113.769 24.0052 -12.2446 24.8972 93.8169 -22.4204 -12.5338 -24.8066 -2.11812 TIMING: 49316500 CPU: 72892.5, 0.00874504/step Wall: 72892.5, 0.00874504/step, 1.66034 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49316500 1797.0012 10209.2333 6735.0134 93.0619 -68086.1434 -381.6322 0.0000 0.0000 21830.9664 -27802.4994 308.5044 -49633.4658 -27628.4414 307.7311 367.7252 400.6473 310125.2448 -7.5270 -7.3567 PRESSURE: 49317000 -230.885 -319.479 105.827 -319.479 334.346 -102.034 105.827 -102.034 528.033 GPRESSURE: 49317000 -41.1611 -171.913 254.743 -380.495 347.971 55.3901 297.002 -144.605 389.819 PRESSAVG: 49317000 -51.1915 27.0196 -0.628953 27.0196 86.3182 35.5632 -0.628953 35.5632 9.89914 GPRESSAVG: 49317000 -51.4552 26.8165 -0.454941 23.2617 85.0497 35.4878 1.27635 36.6362 9.25366 TIMING: 49317000 CPU: 72896.8, 0.00874568/step Wall: 72896.8, 0.00874568/step, 1.65925 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49317000 1846.0398 10369.3984 6759.4402 84.4046 -67522.3659 -616.1670 0.0000 0.0000 21775.5903 -27303.6597 307.7219 -49079.2500 -27132.3073 308.3102 210.4980 232.2097 311234.3576 15.0086 14.2827 LDB: ============= START OF LOAD BALANCING ============== 72901.4 LDB: ============== END OF LOAD BALANCING =============== 72901.4 LDB: =============== DONE WITH MIGRATION ================ 72901.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72901.8 LDB: Largest compute 280 load 0.043294 is 14.5% of average load 0.299386 LDB: Average compute 0.011336 is 3.8% of average load 0.299386 LDB: TIME 72901.8 LOAD: AVG 0.299386 MAX 0.328117 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72901.8 LOAD: AVG 0.299386 MAX 0.328117 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72901.8 LOAD: AVG 0.299386 MAX 0.317343 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72901.8 LDB: =============== DONE WITH MIGRATION ================ 72901.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49317500 -611.44 46.3208 -83.3725 46.3208 523.886 -354.587 -83.3725 -354.587 32.5708 GPRESSURE: 49317500 -436.041 -32.7765 -52.288 -130.353 509.553 -274.899 -53.8332 -320.757 -70.3513 PRESSAVG: 49317500 -113.312 40.2783 -3.15051 40.2783 125.043 0.395475 -3.15051 0.395475 9.51095 GPRESSAVG: 49317500 -113.88 42.1015 -2.31117 42.4998 125.09 -0.584929 -2.49078 -0.194654 9.67108 TIMING: 49317500 CPU: 72901.2, 0.00881494/step Wall: 72901.2, 0.00881494/step, 1.67117 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49317500 1803.4146 10315.5828 6778.8612 76.6796 -67590.4989 -785.7885 0.0000 0.0000 21991.1568 -27410.5925 310.7681 -49401.7493 -27227.1443 308.8086 -18.3278 1.0535 311666.8728 7.0808 6.9604 PRESSURE: 49318000 464.567 119.151 -124.41 119.151 512.409 -215.148 -124.41 -215.148 -7.37759 GPRESSURE: 49318000 414.903 22.3177 -207.459 -109.442 558.552 -201.408 91.1488 -228.738 50.7074 PRESSAVG: 49318000 36.6863 39.6106 -45.5484 39.6106 -12.5456 49.6367 -45.5484 49.6367 -17.1613 GPRESSAVG: 49318000 36.3746 39.2555 -45.2563 39.4055 -13.396 49.442 -46.2497 48.9702 -16.9881 TIMING: 49318000 CPU: 72905.6, 0.0087718/step Wall: 72905.6, 0.0087718/step, 1.66177 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49318000 1884.3763 10421.6546 6917.4625 75.8364 -67965.6223 -510.6814 0.0000 0.0000 21882.7726 -27294.2014 309.2365 -49176.9740 -27121.5892 310.2653 323.1993 341.3873 311572.0935 2.3265 1.9968 PRESSURE: 49318500 691.102 205.996 -250.062 205.996 -111.771 299.587 -250.062 299.587 484.541 GPRESSURE: 49318500 772.978 396.473 -134.331 64.6654 -87.1417 238.631 -56.1483 220.037 447.814 PRESSAVG: 49318500 -0.691109 72.0323 64.9084 72.0323 -23.6878 23.5116 64.9084 23.5116 6.94903 GPRESSAVG: 49318500 2.42646 70.8555 64.4187 75.1831 -25.2141 21.5862 67.2429 24.6517 5.75675 TIMING: 49318500 CPU: 72910, 0.00877419/step Wall: 72910, 0.00877419/step, 1.661 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49318500 1905.4088 10350.3082 6811.6063 81.8366 -67932.8470 -584.1895 0.0000 0.0000 21895.9407 -27471.9360 309.4226 -49367.8767 -27313.7888 308.9770 354.6241 377.8834 310043.3272 -5.8099 -5.6770 LDB: ============= START OF LOAD BALANCING ============== 72915.5 LDB: ============== END OF LOAD BALANCING =============== 72915.5 LDB: =============== DONE WITH MIGRATION ================ 72915.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72915.9 LDB: Largest compute 280 load 0.041032 is 13.6% of average load 0.301762 LDB: Average compute 0.011425 is 3.8% of average load 0.301762 LDB: TIME 72915.9 LOAD: AVG 0.301762 MAX 0.322687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72915.9 LOAD: AVG 0.301762 MAX 0.322687 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72915.9 LOAD: AVG 0.301762 MAX 0.318544 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72915.9 LDB: =============== DONE WITH MIGRATION ================ 72915.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49319000 41.2384 -10.3612 32.8529 -10.3612 382.498 262.108 32.8529 262.108 -474.625 GPRESSURE: 49319000 136.679 -251.418 88.8953 74.5547 409.471 290.621 110.116 183.065 -551.838 PRESSAVG: 49319000 -96.6406 -1.59497 -27.0409 -1.59497 113.738 -4.11565 -27.0409 -4.11565 -16.358 GPRESSAVG: 49319000 -97.9282 -1.83722 -28.7597 -1.62255 115.66 -3.06547 -26.3795 -3.58763 -17.4375 TIMING: 49319000 CPU: 72914.5, 0.00888785/step Wall: 72914.5, 0.00888785/step, 1.68129 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49319000 1889.2264 10340.1867 6845.1989 81.8696 -67999.8100 -622.6559 0.0000 0.0000 21822.6460 -27643.3383 308.3868 -49465.9843 -27474.4234 309.2719 -16.9629 -1.8963 310086.7656 0.2464 0.0980 PRESSURE: 49319500 9.50743 -369.164 -224.888 -369.164 343.761 328.87 -224.888 328.87 338.289 GPRESSURE: 49319500 178.091 -187.683 -264.489 -348.977 300.66 191.025 -348.909 186.859 275.037 PRESSAVG: 49319500 -23.1845 52.5272 15.6341 52.5272 54.7914 4.93023 15.6341 4.93023 42.6099 GPRESSAVG: 49319500 -21.4914 55.5961 16.7766 52.8952 53.4605 1.85217 14.6803 6.66111 41.5235 TIMING: 49319500 CPU: 72918.9, 0.00877792/step Wall: 72918.9, 0.00877792/step, 1.65927 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49319500 1840.8822 10295.2778 6868.6918 71.6423 -68025.0150 -703.7179 0.0000 0.0000 21915.7786 -27736.4603 309.7029 -49652.2389 -27559.1350 307.4738 230.5191 251.2626 309508.5463 24.7390 24.4976 WRITING COORDINATES TO DCD FILE AT STEP 49320000 WRITING COORDINATES TO RESTART FILE AT STEP 49320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49320000 20.2725 -294.924 55.2675 -294.924 298.692 -281.402 55.2675 -281.402 -416.944 GPRESSURE: 49320000 -22.2044 -245.116 77.042 -206.162 167.201 -219.047 164.886 -135.729 -192.625 PRESSAVG: 49320000 -69.0775 29.1281 -57.9533 29.1281 -0.459655 -87.5822 -57.9533 -87.5822 21.539 GPRESSAVG: 49320000 -69.4634 29.3065 -58.9181 29.9684 -0.849536 -85.1636 -56.88 -86.8006 21.9412 TIMING: 49320000 CPU: 72923.3, 0.00881534/step Wall: 72923.3, 0.00881534/step, 1.66512 hours remaining, 3769.523438 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: 49320000 1854.5839 10419.2063 6787.9265 92.8871 -67451.4364 -871.6359 0.0000 0.0000 21935.3652 -27233.1032 309.9797 -49168.4684 -27054.8678 309.3746 -32.6597 -15.8759 311005.3722 -15.9994 -16.1239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49320000 PRESSURE: 49320500 101.943 718.682 -135.746 718.682 -281.866 -237.418 -135.746 -237.418 -13.0873 GPRESSURE: 49320500 122.566 614.923 -140.437 587.144 -232.16 -317.171 49.0867 -52.3485 44.0403 PRESSAVG: 49320500 -62.6802 85.6731 3.11616 85.6731 29.9502 -15.3946 3.11616 -15.3946 1.42975 GPRESSAVG: 49320500 -61.5444 84.7605 3.43927 85.0736 33.648 -17.617 2.88921 -15.7182 1.16208 TIMING: 49320500 CPU: 72927.7, 0.0088508/step Wall: 72927.7, 0.00885079/step, 1.67059 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49320500 1880.5242 10411.3526 6819.8475 92.3174 -67877.8345 -613.2905 0.0000 0.0000 21965.7839 -27321.2993 310.4096 -49287.0832 -27142.2727 311.0692 -64.3368 -21.8513 310826.1116 -10.4334 -8.9114 LDB: ============= START OF LOAD BALANCING ============== 72929.6 LDB: ============== END OF LOAD BALANCING =============== 72929.6 LDB: =============== DONE WITH MIGRATION ================ 72929.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72930 LDB: Largest compute 280 load 0.042363 is 14.1% of average load 0.300680 LDB: Average compute 0.011366 is 3.8% of average load 0.300680 LDB: TIME 72930 LOAD: AVG 0.30068 MAX 0.323691 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72930 LOAD: AVG 0.30068 MAX 0.323691 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72930 LOAD: AVG 0.30068 MAX 0.318183 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72930 LDB: =============== DONE WITH MIGRATION ================ 72930 Info: useSync: 1 useProxySync: 0 PRESSURE: 49321000 -92.527 68.0636 332.525 68.0636 209.113 276.611 332.525 276.611 -127.974 GPRESSURE: 49321000 -40.5249 121.441 219.089 116.593 198.887 225.003 457.082 441.304 -79.892 PRESSAVG: 49321000 -34.2034 70.3756 31.2695 70.3756 78.1481 -47.9399 31.2695 -47.9399 -17.7465 GPRESSAVG: 49321000 -34.6224 69.9056 31.2146 67.8027 75.9247 -47.2821 32.9785 -47.1854 -17.6364 TIMING: 49321000 CPU: 72932.1, 0.00886536/step Wall: 72932.1, 0.00886536/step, 1.6721 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49321000 1905.1576 10438.4615 6844.2229 76.9349 -67823.5055 -632.0316 0.0000 0.0000 21967.2923 -27223.4679 310.4309 -49190.7602 -27056.8682 310.4411 -3.7959 26.1566 310842.7379 8.7327 7.8886 PRESSURE: 49321500 -46.8053 178.359 -195.345 178.359 46.4025 73.5247 -195.345 73.5247 254.015 GPRESSURE: 49321500 93.5139 272.373 -280.41 301.071 -4.81751 144.273 -5.52899 -47.2984 216.24 PRESSAVG: 49321500 -23.8199 74.8568 -28.1431 74.8568 0.637088 11.9551 -28.1431 11.9551 22.9978 GPRESSAVG: 49321500 -26.4035 74.9993 -28.1946 76.3005 -0.137198 9.92742 -27.9115 12.0186 21.4708 TIMING: 49321500 CPU: 72936.6, 0.00886354/step Wall: 72936.6, 0.00886354/step, 1.67053 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49321500 1866.1125 10190.2334 6854.4273 81.3196 -67483.0697 -812.1558 0.0000 0.0000 22038.9028 -27264.2299 311.4429 -49303.1327 -27092.7612 311.5909 84.5373 101.6455 309565.2336 -0.0617 -1.6900 PRESSURE: 49322000 493.77 291.247 257.849 291.247 -128.007 384.463 257.849 384.463 -463.494 GPRESSURE: 49322000 354.632 344.447 382.262 56.51 67.7118 376.446 278.179 266.657 -370.592 PRESSAVG: 49322000 -26.014 31.6107 -14.6314 31.6107 84.5426 27.3753 -14.6314 27.3753 -15.929 GPRESSAVG: 49322000 -25.346 30.614 -15.0205 29.0186 83.6404 29.2477 -14.9934 28.3127 -15.8047 TIMING: 49322000 CPU: 72941, 0.00883157/step Wall: 72941, 0.00883157/step, 1.66328 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49322000 1908.3135 10340.8428 6803.0621 86.5869 -67849.9278 -800.3133 0.0000 0.0000 22057.4997 -27453.9360 311.7057 -49511.4357 -27273.0664 310.7901 -32.5770 17.2506 309800.3776 14.1999 14.1632 LDB: ============= START OF LOAD BALANCING ============== 72943.8 LDB: ============== END OF LOAD BALANCING =============== 72943.8 LDB: =============== DONE WITH MIGRATION ================ 72943.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72944.2 LDB: Largest compute 280 load 0.041778 is 13.9% of average load 0.301181 LDB: Average compute 0.011395 is 3.8% of average load 0.301181 LDB: TIME 72944.2 LOAD: AVG 0.301181 MAX 0.321975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72944.2 LOAD: AVG 0.301181 MAX 0.321975 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72944.2 LOAD: AVG 0.301181 MAX 0.318954 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72944.2 LDB: =============== DONE WITH MIGRATION ================ 72944.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49322500 674.995 341.877 -84.4709 341.877 69.6406 -164.297 -84.4709 -164.297 337.828 GPRESSURE: 49322500 676.9 269.039 92.1949 229.357 147.195 109.984 -145.548 -104.445 317.649 PRESSAVG: 49322500 -62.0059 40.1105 47.0752 40.1105 5.77521 -18.4791 47.0752 -18.4791 12.9875 GPRESSAVG: 49322500 -60.6828 40.516 47.8704 38.9402 6.14218 -21.1013 47.0457 -17.8353 13.2223 TIMING: 49322500 CPU: 72945.4, 0.00884134/step Wall: 72945.4, 0.00884134/step, 1.66389 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49322500 1885.7872 10429.0383 6803.8419 73.0732 -67928.3137 -627.1428 0.0000 0.0000 21827.7336 -27535.9822 308.4587 -49363.7158 -27366.9130 309.1824 360.8209 380.5812 310366.8942 -14.4144 -13.7728 PRESSURE: 49323000 -374.768 -89.4566 140.356 -89.4566 -20.6057 -56.8973 140.356 -56.8973 429.071 GPRESSURE: 49323000 -362.999 -101.362 55.9933 -142.188 -57.4705 -175.545 255.991 -9.0296 462.415 PRESSAVG: 49323000 36.0039 20.2146 -37.0944 20.2146 -11.4235 30.7738 -37.0944 30.7738 -20.234 GPRESSAVG: 49323000 37.0348 19.8638 -37.6935 21.6273 -12.139 30.3465 -35.6613 31.1488 -21.0669 TIMING: 49323000 CPU: 72949.8, 0.00875973/step Wall: 72949.8, 0.00875973/step, 1.64732 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49323000 1785.4530 10461.6939 6851.6952 76.2251 -67570.2326 -733.7487 0.0000 0.0000 21852.9492 -27275.9649 308.8151 -49128.9141 -27108.4803 309.6417 11.2324 13.9816 311511.9170 1.4488 1.2763 PRESSURE: 49323500 156.737 -414.166 -251.975 -414.166 241.554 -149.61 -251.975 -149.61 215.481 GPRESSURE: 49323500 265.448 -284.619 -261.136 -221.49 83.2008 -63.0789 -152.221 -43.5038 234.905 PRESSAVG: 49323500 34.7661 85.5884 -50.8886 85.5884 -15.9429 -19.4902 -50.8886 -19.4902 -13.5476 GPRESSAVG: 49323500 32.6392 85.9388 -48.5233 87.6716 -18.5627 -19.4751 -49.4463 -18.5966 -13.9816 TIMING: 49323500 CPU: 72954.2, 0.00882036/step Wall: 72954.2, 0.00882036/step, 1.65749 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49323500 1900.6645 10454.2425 6821.3368 84.7258 -67748.1889 -710.1898 0.0000 0.0000 21653.5365 -27543.8726 305.9971 -49197.4091 -27376.0330 309.2370 204.5907 194.5179 311177.8409 1.7585 0.0316 LDB: ============= START OF LOAD BALANCING ============== 72957.9 LDB: ============== END OF LOAD BALANCING =============== 72957.9 LDB: =============== DONE WITH MIGRATION ================ 72957.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72958.3 LDB: Largest compute 280 load 0.040108 is 13.3% of average load 0.300821 LDB: Average compute 0.011349 is 3.8% of average load 0.300821 LDB: TIME 72958.3 LOAD: AVG 0.300821 MAX 0.323088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72958.3 LOAD: AVG 0.300821 MAX 0.323088 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72958.3 LOAD: AVG 0.300821 MAX 0.318519 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72958.3 LDB: =============== DONE WITH MIGRATION ================ 72958.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49324000 -713.308 -74.9388 -212.87 -74.9388 -510.992 -73.5711 -212.87 -73.5711 114.02 GPRESSURE: 49324000 -598.361 -80.239 -241.026 91.1252 -518.759 -44.1401 -81.739 -282.634 31.8871 PRESSAVG: 49324000 -9.934 -0.706473 24.9504 -0.706473 21.5562 -16.4534 24.9504 -16.4534 -14.0949 GPRESSAVG: 49324000 -7.24006 1.53666 24.7508 1.6662 20.2274 -13.9191 24.4638 -17.749 -14.5788 TIMING: 49324000 CPU: 72958.6, 0.00885392/step Wall: 72958.6, 0.00885392/step, 1.66257 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49324000 1891.1611 10398.5815 6838.6320 85.1574 -67933.0504 -644.3397 0.0000 0.0000 21972.8295 -27391.0287 310.5091 -49363.8582 -27211.2555 309.3189 -370.0935 -361.7441 311426.3482 -0.8242 -0.5305 PRESSURE: 49324500 -155.984 -123.875 -328.678 -123.875 -413.283 53.7594 -328.678 53.7594 -231.909 GPRESSURE: 49324500 -88.8404 -457.665 -234.899 -56.1698 -132.833 141.023 -115.038 170.147 -447.858 PRESSAVG: 49324500 -20.8159 -21.2684 -50.7448 -21.2684 33.2075 1.50161 -50.7448 1.50161 0.974922 GPRESSAVG: 49324500 -22.3403 -25.3537 -49.0635 -21.2642 34.3098 1.06715 -51.779 2.45728 -0.472927 TIMING: 49324500 CPU: 72963, 0.00880941/step Wall: 72963, 0.0088094/step, 1.65299 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49324500 1894.8368 10377.2646 6877.5735 96.4687 -67904.7344 -570.6272 0.0000 0.0000 21902.2411 -27326.9770 309.5116 -49229.2181 -27164.3205 309.1740 -267.0589 -223.1771 311238.8491 4.4555 3.8322 WRITING COORDINATES TO DCD FILE AT STEP 49325000 WRITING COORDINATES TO RESTART FILE AT STEP 49325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49325000 -573.421 203.414 -120.034 203.414 117.085 -118.318 -120.034 -118.318 -588.841 GPRESSURE: 49325000 -575.511 128.669 -39.9308 263.986 133.897 -205.69 -185.946 -36.3071 -543.518 PRESSAVG: 49325000 -12.0852 4.29307 23.1183 4.29307 7.06379 -42.8148 23.1183 -42.8148 -8.28136 GPRESSAVG: 49325000 -11.4664 4.52967 22.5682 3.83449 7.30303 -42.9767 25.2466 -43.9612 -7.41979 TIMING: 49325000 CPU: 72967.4, 0.00887133/step Wall: 72967.4, 0.00887133/step, 1.66337 hours remaining, 3769.523438 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: 49325000 1914.5546 10306.2189 6796.8176 94.2055 -67833.2612 -739.0176 0.0000 0.0000 21950.4762 -27510.0060 310.1933 -49460.4822 -27332.2431 309.1970 -348.3925 -328.3775 311468.6470 -4.4342 -3.8611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49325000 LDB: ============= START OF LOAD BALANCING ============== 72972 LDB: ============== END OF LOAD BALANCING =============== 72972 LDB: =============== DONE WITH MIGRATION ================ 72972 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72972.4 LDB: Largest compute 280 load 0.042610 is 14.2% of average load 0.299196 LDB: Average compute 0.011320 is 3.8% of average load 0.299196 LDB: TIME 72972.4 LOAD: AVG 0.299196 MAX 0.318292 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72972.4 LOAD: AVG 0.299196 MAX 0.318292 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72972.4 LOAD: AVG 0.299196 MAX 0.315361 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72972.4 LDB: =============== DONE WITH MIGRATION ================ 72972.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49325500 -369.355 -145.842 67.7006 -145.842 -145.662 -4.25862 67.7006 -4.25862 231.67 GPRESSURE: 49325500 -586.488 -109.987 -38.8601 -74.6059 74.4044 -75.4431 250.521 60.6442 264.372 PRESSAVG: 49325500 -2.33052 45.2613 28.2972 45.2613 53.0724 -0.997699 28.2972 -0.997699 7.71223 GPRESSAVG: 49325500 -0.895993 43.083 26.8936 45.4912 52.2696 -0.570405 27.2857 0.776214 7.72779 TIMING: 49325500 CPU: 72971.9, 0.00884783/step Wall: 72971.9, 0.00884783/step, 1.65774 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49325500 1811.7721 10349.1649 6829.7345 79.7238 -67741.8134 -695.9234 0.0000 0.0000 21842.5358 -27524.8056 308.6679 -49367.3414 -27351.1700 308.8393 -94.4491 -82.5706 310592.5171 19.4847 19.7005 PRESSURE: 49326000 35.062 527.046 -25.2932 527.046 -5.92835 -315.578 -25.2932 -315.578 -300.293 GPRESSURE: 49326000 28.2261 569.979 -289.962 546.806 81.6279 -121.411 16.2821 -511.886 -280.583 PRESSAVG: 49326000 18.0394 50.8298 -13.384 50.8298 32.0159 -19.1767 -13.384 -19.1767 -7.42763 GPRESSAVG: 49326000 17.5637 51.7222 -13.5628 50.9327 29.2646 -19.4904 -12.6441 -19.7891 -7.21453 TIMING: 49326000 CPU: 72976.3, 0.00883909/step Wall: 72976.3, 0.00883909/step, 1.65487 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49326000 1832.3293 10317.2130 6882.8374 75.8834 -67449.7932 -846.6410 0.0000 0.0000 21796.5270 -27391.6441 308.0177 -49188.1711 -27221.1915 309.3583 -90.3866 -56.9097 309239.9485 14.2092 13.2046 PRESSURE: 49326500 -255.148 81.4443 -648.224 81.4443 -165.517 14.7806 -648.224 14.7806 -139.921 GPRESSURE: 49326500 -367.547 -8.44551 -524.233 -168.367 -2.68474 -22.6507 -632.691 75.9417 -140.182 PRESSAVG: 49326500 71.475 -4.13685 9.38735 -4.13685 -87.6636 -28.564 9.38735 -28.564 28.7929 GPRESSAVG: 49326500 72.1416 -3.75382 10.7511 -4.26676 -87.9471 -28.4911 10.883 -28.6074 29.1624 TIMING: 49326500 CPU: 72980.7, 0.00880531/step Wall: 72980.7, 0.0088053/step, 1.64733 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49326500 1925.2526 10343.8931 6799.9262 82.2379 -67673.9959 -693.4980 0.0000 0.0000 21857.0258 -27359.1583 308.8727 -49216.1841 -27184.7918 310.3126 -186.8618 -170.1378 312074.6193 4.2014 4.4523 LDB: ============= START OF LOAD BALANCING ============== 72986.1 LDB: ============== END OF LOAD BALANCING =============== 72986.1 LDB: =============== DONE WITH MIGRATION ================ 72986.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 72986.5 LDB: Largest compute 280 load 0.040549 is 13.5% of average load 0.301018 LDB: Average compute 0.011357 is 3.8% of average load 0.301018 LDB: TIME 72986.5 LOAD: AVG 0.301018 MAX 0.332968 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 72986.5 LOAD: AVG 0.301018 MAX 0.332968 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 72986.5 LOAD: AVG 0.301018 MAX 0.318395 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 72986.5 LDB: =============== DONE WITH MIGRATION ================ 72986.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49327000 -106.346 251.413 65.7882 251.413 -179.864 -434.783 65.7882 -434.783 -200.04 GPRESSURE: 49327000 7.00145 248.6 -139.423 250.248 -231.847 -392.307 150.441 -524.124 -150.852 PRESSAVG: 49327000 -8.69267 59.7902 15.1059 59.7902 10.0302 -23.5181 15.1059 -23.5181 -2.46288 GPRESSAVG: 49327000 -9.88741 57.4372 13.6734 60.3974 10.9824 -23.5122 14.7165 -23.4738 -2.17157 TIMING: 49327000 CPU: 72985.1, 0.00881954/step Wall: 72985.1, 0.00881954/step, 1.64876 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49327000 1905.0766 10408.3896 6834.7670 88.2658 -67605.0100 -746.8890 0.0000 0.0000 21935.5356 -27179.8645 309.9821 -49115.4000 -27004.1607 310.2847 -162.0835 -125.2325 311032.2837 -0.3751 -0.3588 PRESSURE: 49327500 -755.874 35.2112 -342.9 35.2112 283.672 172.501 -342.9 172.501 -124.752 GPRESSURE: 49327500 -579.675 -205.322 -368.528 151.535 2.50564 96.7219 -265.102 28.4049 -27.9574 PRESSAVG: 49327500 37.7035 53.7944 -82.7897 53.7944 -1.59426 37.5013 -82.7897 37.5013 -8.52177 GPRESSAVG: 49327500 39.9748 54.7837 -85.7131 55.1209 -1.68207 37.5859 -84.8484 36.632 -7.9179 TIMING: 49327500 CPU: 72989.5, 0.00883704/step Wall: 72989.5, 0.00883704/step, 1.65081 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49327500 1922.5233 10331.3896 6854.6608 80.7984 -67698.7377 -637.3924 0.0000 0.0000 22009.7250 -27137.0330 311.0305 -49146.7580 -26968.6992 310.7219 -198.9847 -201.7090 311048.1305 9.1958 10.1249 PRESSURE: 49328000 367.431 -247.792 -114.514 -247.792 -590.812 122.164 -114.514 122.164 -900.566 GPRESSURE: 49328000 194.172 -297.795 -9.14855 -199.08 -467.49 239.75 -155.24 -49.2117 -785.652 PRESSAVG: 49328000 60.7779 73.0852 2.31422 73.0852 -54.9583 30.4596 2.31422 30.4596 -29.5393 GPRESSAVG: 49328000 61.6197 73.0847 2.90981 73.771 -55.1091 33.2006 -0.272827 28.4797 -31.4972 TIMING: 49328000 CPU: 72993.9, 0.00880438/step Wall: 72993.9, 0.00880438/step, 1.64348 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49328000 1882.2583 10268.6273 6767.8669 81.2228 -67444.0178 -847.5195 0.0000 0.0000 21970.7674 -27320.7946 310.4800 -49291.5620 -27142.2689 310.7491 -374.6489 -352.9900 311238.8398 -7.9065 -8.3289 PRESSURE: 49328500 728.961 298.045 252.426 298.045 -183.821 82.034 252.426 82.034 -739.994 GPRESSURE: 49328500 600.777 332.713 176.708 140.157 32.9901 60.2916 329.609 63.6596 -699.766 PRESSAVG: 49328500 65.601 88.8979 35.0485 88.8979 -66.1718 -3.43871 35.0485 -3.43871 32.3262 GPRESSAVG: 49328500 65.2122 87.5841 33.9664 89.5689 -65.4922 -6.61537 37.8932 -3.3238 31.5771 TIMING: 49328500 CPU: 72998.3, 0.00877894/step Wall: 72998.3, 0.00877894/step, 1.63752 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49328500 1841.1418 10237.2437 6809.1427 87.7733 -67733.4972 -535.1390 0.0000 0.0000 22038.0271 -27255.3076 311.4305 -49293.3347 -27078.3743 309.9180 -64.9511 -21.9996 310571.4524 10.5851 10.4323 LDB: ============= START OF LOAD BALANCING ============== 73000.3 LDB: ============== END OF LOAD BALANCING =============== 73000.3 LDB: =============== DONE WITH MIGRATION ================ 73000.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73000.6 LDB: Largest compute 280 load 0.039329 is 13.1% of average load 0.299346 LDB: Average compute 0.011366 is 3.8% of average load 0.299346 LDB: TIME 73000.6 LOAD: AVG 0.299346 MAX 0.323295 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73000.6 LOAD: AVG 0.299346 MAX 0.323295 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73000.6 LOAD: AVG 0.299346 MAX 0.316879 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73000.6 LDB: =============== DONE WITH MIGRATION ================ 73000.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49329000 -611.186 -91.321 92.1671 -91.321 -410.928 -424.687 92.1671 -424.687 -422.703 GPRESSURE: 49329000 -511.479 203.035 52.3893 -127.742 -346.284 -107.048 17.9158 -513.782 -507.558 PRESSAVG: 49329000 40.5728 85.2518 23.1823 85.2518 -28.2858 -20.1971 23.1823 -20.1971 -15.3824 GPRESSAVG: 49329000 41.3337 86.1048 22.2739 83.0594 -27.6907 -17.8025 24.6345 -20.4767 -15.7083 TIMING: 49329000 CPU: 73002.8, 0.00887986/step Wall: 73002.8, 0.00887986/step, 1.65511 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49329000 1819.7257 10258.2834 6858.6575 83.4640 -67441.8510 -744.5378 0.0000 0.0000 21993.7943 -27172.4641 310.8054 -49166.2584 -26998.7577 310.1255 -481.6058 -455.1071 311745.3196 -1.0318 -0.6884 PRESSURE: 49329500 243.679 -23.6834 -163.346 -23.6834 99.9923 255.548 -163.346 255.548 408.942 GPRESSURE: 49329500 160.105 -144.966 -99.4843 -146.57 203.253 158.292 -210.194 183.395 371.466 PRESSAVG: 49329500 0.235998 112.383 -58.3594 112.383 7.94531 -28.1095 -58.3594 -28.1095 7.50264 GPRESSAVG: 49329500 0.0513575 111.013 -59.7959 112.049 7.06793 -30.4682 -59.9481 -28.0378 7.84986 TIMING: 49329500 CPU: 73007.2, 0.00883519/step Wall: 73007.2, 0.00883519/step, 1.64555 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49329500 1913.5725 10392.7814 6861.6252 82.7125 -67884.7202 -397.3190 0.0000 0.0000 22000.8801 -27030.4676 310.9055 -49031.3477 -26872.9716 310.4517 250.8711 244.9414 310957.0145 5.2280 4.9897 WRITING COORDINATES TO DCD FILE AT STEP 49330000 WRITING COORDINATES TO RESTART FILE AT STEP 49330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49330000 -550.858 -295.428 -258.874 -295.428 -447.437 -29.6936 -258.874 -29.6936 4.57461 GPRESSURE: 49330000 -328.94 -169.591 -357.005 -446.057 -546.071 103.328 -134.252 58.6215 -61.3096 PRESSAVG: 49330000 -10.0568 82.3552 -38.4985 82.3552 7.01232 -51.2225 -38.4985 -51.2225 9.43445 GPRESSAVG: 49330000 -8.49492 83.5497 -37.8472 82.2787 3.05779 -50.298 -38.6855 -51.7806 7.11501 TIMING: 49330000 CPU: 73011.6, 0.00884705/step Wall: 73011.6, 0.00884705/step, 1.64654 hours remaining, 3769.523438 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: 49330000 1920.8290 10318.2915 6812.4206 81.4219 -67570.4398 -724.0683 0.0000 0.0000 22038.6142 -27122.9308 311.4388 -49161.5450 -26943.7411 311.1490 -331.2403 -312.1068 310598.2555 2.1300 0.5593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49330000 LDB: ============= START OF LOAD BALANCING ============== 73014.4 LDB: ============== END OF LOAD BALANCING =============== 73014.4 LDB: =============== DONE WITH MIGRATION ================ 73014.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73014.8 LDB: Largest compute 113 load 0.039316 is 13.1% of average load 0.300896 LDB: Average compute 0.011378 is 3.8% of average load 0.300896 LDB: TIME 73014.8 LOAD: AVG 0.300896 MAX 0.324434 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73014.8 LOAD: AVG 0.300896 MAX 0.324434 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73014.8 LOAD: AVG 0.300896 MAX 0.318437 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73014.8 LDB: =============== DONE WITH MIGRATION ================ 73014.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49330500 -740.061 63.1564 -179.951 63.1564 -440.736 158 -179.951 158 -415.675 GPRESSURE: 49330500 -633.691 78.9351 -93.9962 71.0527 -403.65 190.435 -119.964 206.804 -429.686 PRESSAVG: 49330500 -18.1539 45.1017 -20.7523 45.1017 -48.8558 23.4008 -20.7523 23.4008 -13.3022 GPRESSAVG: 49330500 -16.8436 44.0789 -20.6424 46.6634 -48.1582 23.0216 -23.0692 20.7465 -10.5539 TIMING: 49330500 CPU: 73016, 0.00887898/step Wall: 73016, 0.00887898/step, 1.65124 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49330500 1886.2090 10289.5701 6849.1976 83.4976 -67520.0113 -881.8574 0.0000 0.0000 21804.9701 -27488.4243 308.1370 -49293.3944 -27312.3285 309.8680 -532.1573 -489.0089 312168.5037 -26.7706 -25.1852 PRESSURE: 49331000 -509.829 331.605 73.2438 331.605 352.582 185.292 73.2438 185.292 -444.917 GPRESSURE: 49331000 -386.72 305.652 9.04378 234.77 258.144 107.236 40.0322 171.082 -484.919 PRESSAVG: 49331000 -18.7297 41.0361 -69.0032 41.0361 -13.6536 26.2534 -69.0032 26.2534 -10.9581 GPRESSAVG: 49331000 -19.5371 41.7164 -67.2076 40.8629 -12.7558 25.7692 -68.8357 26.663 -11.0752 TIMING: 49331000 CPU: 73020.4, 0.00877133/step Wall: 73020.4, 0.00877133/step, 1.63001 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49331000 1911.6778 10416.0738 6788.8094 78.9872 -67882.5269 -665.1525 0.0000 0.0000 21888.3628 -27463.7684 309.3155 -49352.1312 -27293.4489 310.1864 -200.7212 -204.4983 311845.1074 -14.4471 -14.4560 PRESSURE: 49331500 -180.072 323.151 27.8599 323.151 -598.088 -238.008 27.8599 -238.008 -1080.87 GPRESSURE: 49331500 -240.106 436.917 -133.364 390.219 -443.687 -182.242 -80.9674 -186.614 -1157.15 PRESSAVG: 49331500 -66.5055 99.131 30.8523 99.131 123.088 28.4124 30.8523 28.4124 10.2207 GPRESSAVG: 49331500 -65.4589 99.4714 31.3767 97.6525 123.277 29.993 31.3746 28.7455 7.84645 TIMING: 49331500 CPU: 73024.8, 0.00883965/step Wall: 73024.8, 0.00883965/step, 1.64147 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49331500 1866.0984 10320.9328 6857.7667 79.8340 -67527.9176 -877.6347 0.0000 0.0000 21967.2789 -27313.6415 310.4307 -49280.9204 -27142.4991 310.2679 -619.6758 -613.6461 310732.4956 22.2678 21.8883 LDB: ============= START OF LOAD BALANCING ============== 73028.6 LDB: ============== END OF LOAD BALANCING =============== 73028.6 LDB: =============== DONE WITH MIGRATION ================ 73028.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73028.9 LDB: Largest compute 280 load 0.038642 is 12.8% of average load 0.300749 LDB: Average compute 0.011385 is 3.8% of average load 0.300749 LDB: TIME 73028.9 LOAD: AVG 0.300749 MAX 0.322697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73028.9 LOAD: AVG 0.300749 MAX 0.322697 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73028.9 LOAD: AVG 0.300749 MAX 0.317974 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73028.9 LDB: =============== DONE WITH MIGRATION ================ 73028.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49332000 427.926 199.069 109.258 199.069 266.347 42.544 109.258 42.544 -42.6044 GPRESSURE: 49332000 524.804 315.907 -48.0074 109.541 271.686 82.755 41.558 48.0623 -98.0491 PRESSAVG: 49332000 -9.09723 -7.0709 62.3956 -7.0709 36.2216 48.6395 62.3956 48.6395 -13.519 GPRESSAVG: 49332000 -9.78526 -9.13715 62.2217 -4.7762 38.3262 47.2468 63.4449 49.062 -14.2337 TIMING: 49332000 CPU: 73029.3, 0.00886601/step Wall: 73029.3, 0.00886601/step, 1.64514 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49332000 1868.0037 10387.1177 6827.6459 72.6787 -67647.3206 -724.6258 0.0000 0.0000 22012.0849 -27204.4155 311.0639 -49216.5004 -27024.2099 310.8999 217.2229 232.8138 310903.1680 4.5351 4.7691 PRESSURE: 49332500 116.525 143.665 72.498 143.665 427.892 85.6779 72.498 85.6779 -212.659 GPRESSURE: 49332500 198.504 116.494 151.099 -11.6299 456.528 254.16 253.47 -92.318 -369.6 PRESSAVG: 49332500 -50.5115 -16.9303 -17.9151 -16.9303 92.5525 42.9862 -17.9151 42.9862 7.02277 GPRESSAVG: 49332500 -52.2112 -15.8651 -17.2845 -18.7038 92.482 43.5936 -17.8926 43.8013 7.68579 TIMING: 49332500 CPU: 73033.7, 0.00884243/step Wall: 73033.7, 0.00884243/step, 1.63953 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49332500 1893.1973 10488.7018 6841.6750 78.9028 -67891.0436 -619.2655 0.0000 0.0000 21881.1148 -27326.7174 309.2131 -49207.8322 -27152.4791 309.8462 110.5859 95.1441 310158.2244 16.3546 15.9855 PRESSURE: 49333000 182.216 167.426 -11.1255 167.426 334.473 -385.146 -11.1255 -385.146 -110.558 GPRESSURE: 49333000 173.597 2.82476 45.0688 106.221 313.97 -34.4448 -17.8838 -293.395 -133.039 PRESSAVG: 49333000 -23.0154 -7.40856 52.945 -7.40856 27.3341 28.5042 52.945 28.5042 -6.51707 GPRESSAVG: 49333000 -23.1246 -9.98719 54.7352 -4.71287 29.4828 29.703 53.078 27.6387 -7.15939 TIMING: 49333000 CPU: 73038.1, 0.00881338/step Wall: 73038.1, 0.00881338/step, 1.63292 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49333000 1859.3831 10277.0863 6848.6429 76.8761 -67850.4159 -624.0471 0.0000 0.0000 21986.7070 -27425.7676 310.7053 -49412.4746 -27249.2162 309.4886 135.3773 118.1760 310195.6249 -0.7328 -0.2671 LDB: ============= START OF LOAD BALANCING ============== 73042.7 LDB: ============== END OF LOAD BALANCING =============== 73042.7 LDB: =============== DONE WITH MIGRATION ================ 73042.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73043.1 LDB: Largest compute 2551 load 0.037931 is 12.6% of average load 0.301049 LDB: Average compute 0.011391 is 3.8% of average load 0.301049 LDB: TIME 73043.1 LOAD: AVG 0.301049 MAX 0.322278 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73043.1 LOAD: AVG 0.301049 MAX 0.322278 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73043.1 LOAD: AVG 0.301049 MAX 0.319001 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73043.1 LDB: =============== DONE WITH MIGRATION ================ 73043.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49333500 -703.331 112.856 -74.5601 112.856 41.3725 130.657 -74.5601 130.657 -65.4489 GPRESSURE: 49333500 -663.382 116.78 64.464 205.494 172.102 82.7735 -12.4356 240.929 -153.381 PRESSAVG: 49333500 -59.2021 24.3333 25.0165 24.3333 40.8224 2.86783 25.0165 2.86783 -29.6305 GPRESSAVG: 49333500 -60.4384 27.2222 24.0761 22.9947 40.331 1.33769 26.5037 4.53881 -29.6169 TIMING: 49333500 CPU: 73042.5, 0.00884632/step Wall: 73042.5, 0.00884632/step, 1.6378 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49333500 1946.4951 10265.4406 6844.4474 79.3730 -67654.6555 -772.1844 0.0000 0.0000 21930.3390 -27360.7447 309.9087 -49291.0837 -27189.3430 309.8549 -242.4691 -214.8869 311148.4583 -16.0034 -16.5748 PRESSURE: 49334000 90.322 43.5663 114.847 43.5663 -806.115 172.992 114.847 172.992 7.6142 GPRESSURE: 49334000 -111.668 -29.0923 -27.0919 140.836 -620.385 183.082 146.671 116.32 46.2501 PRESSAVG: 49334000 100.598 7.83219 56.1113 7.83219 -43.1657 -21.1594 56.1113 -21.1594 37.9831 GPRESSAVG: 49334000 98.2127 6.69078 56.7474 7.19734 -44.2137 -20.508 55.8365 -21.6777 36.4496 TIMING: 49334000 CPU: 73046.9, 0.00881456/step Wall: 73046.9, 0.00881456/step, 1.63069 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49334000 1861.0631 10335.1315 6885.3743 75.2204 -67567.6670 -795.8434 0.0000 0.0000 21826.1682 -27380.5528 308.4366 -49206.7210 -27207.3658 309.6971 -236.0596 -228.6010 311641.7405 31.8051 30.1495 PRESSURE: 49334500 -543.88 44.4729 -78.7099 44.4729 -521.234 50.2307 -78.7099 50.2307 -127.496 GPRESSURE: 49334500 -497.633 65.7294 164.152 -190.004 -524.9 147.689 -276.562 8.56701 -136.708 PRESSAVG: 49334500 -4.62533 19.5679 45.1588 19.5679 -20.3608 -35.1255 45.1588 -35.1255 8.8082 GPRESSAVG: 49334500 -3.42669 19.1582 47.0483 19.8993 -18.1041 -36.0062 41.4834 -34.3981 8.29263 TIMING: 49334500 CPU: 73051.3, 0.00878847/step Wall: 73051.3, 0.00878847/step, 1.62465 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49334500 1875.7825 10440.8570 6901.4456 69.8077 -67740.7624 -810.6101 0.0000 0.0000 22026.8554 -27236.6244 311.2726 -49263.4798 -27071.9512 309.9095 -397.5366 -386.4137 311875.5907 -5.3927 -4.4127 LDB: ============= START OF LOAD BALANCING ============== 73056.8 LDB: ============== END OF LOAD BALANCING =============== 73056.8 LDB: =============== DONE WITH MIGRATION ================ 73056.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73057.1 LDB: Largest compute 2451 load 0.040552 is 13.5% of average load 0.301042 LDB: Average compute 0.011402 is 3.8% of average load 0.301042 LDB: TIME 73057.1 LOAD: AVG 0.301042 MAX 0.321464 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73057.1 LOAD: AVG 0.301042 MAX 0.321464 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73057.1 LOAD: AVG 0.301042 MAX 0.317784 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73057.1 LDB: =============== DONE WITH MIGRATION ================ 73057.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49335000 WRITING COORDINATES TO RESTART FILE AT STEP 49335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49335000 491.766 47.4112 -200.308 47.4112 519.792 -30.0393 -200.308 -30.0393 -419.502 GPRESSURE: 49335000 538.93 51.5836 -275.539 107.755 413.814 -163.167 -19.9301 121.718 -362.596 PRESSAVG: 49335000 39.2838 28.3729 -52.6406 28.3729 0.935254 -31.7338 -52.6406 -31.7338 -18.9754 GPRESSAVG: 49335000 39.7712 27.6529 -52.8101 28.7253 2.34876 -32.6161 -52.3649 -31.1043 -18.1942 TIMING: 49335000 CPU: 73055.7, 0.00882299/step Wall: 73055.7, 0.00882299/step, 1.6298 hours remaining, 3769.523438 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: 49335000 1843.7584 10414.5490 6913.2852 65.9949 -67664.5870 -839.4951 0.0000 0.0000 21797.2661 -27469.2285 308.0282 -49266.4946 -27302.1886 309.1190 197.3520 196.7160 310234.0673 7.0812 7.9752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49335000 PRESSURE: 49335500 202.06 92.6519 152.501 92.6519 -146.495 -314.914 152.501 -314.914 116.895 GPRESSURE: 49335500 104.394 87.7985 -101.946 18.524 -81.9412 -221.998 196.323 -148.857 242.364 PRESSAVG: 49335500 -30.9145 58.0968 -51.141 58.0968 -32.6929 55.523 -51.141 55.523 33.8295 GPRESSAVG: 49335500 -32.6227 61.6851 -51.4345 56.3686 -34.0022 58.5296 -49.4969 57.1016 33.6456 TIMING: 49335500 CPU: 73060.2, 0.00886095/step Wall: 73060.2, 0.00886095/step, 1.63558 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49335500 1865.4906 10431.8942 6870.6199 85.4910 -67767.8300 -650.8467 0.0000 0.0000 21745.9696 -27419.2114 307.3033 -49165.1810 -27248.0644 309.7880 57.4865 88.2725 311310.2136 -9.9260 -10.9931 PRESSURE: 49336000 -447.428 249.893 -57.1448 249.893 253.901 117.055 -57.1448 117.055 497.557 GPRESSURE: 49336000 -301.717 239.222 -54.0194 225.309 99.613 96.7429 137.271 271.089 564.42 PRESSAVG: 49336000 38.9658 41.4049 -61.2238 41.4049 -19.7677 -11.6769 -61.2238 -11.6769 -7.93974 GPRESSAVG: 49336000 38.6209 37.4801 -60.8053 41.5007 -20.4656 -12.1947 -62.7186 -13.6864 -9.02969 TIMING: 49336000 CPU: 73064.6, 0.00883521/step Wall: 73064.6, 0.00883521/step, 1.62961 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49336000 1876.2198 10251.2380 6887.9377 80.9121 -68004.1793 -399.5706 0.0000 0.0000 21938.4157 -27369.0265 310.0228 -49307.4422 -27189.3722 309.3015 101.3432 120.7721 310412.6993 3.7528 3.0419 PRESSURE: 49336500 -379.325 94.7484 315.622 94.7484 194.644 -331.039 315.622 -331.039 -281.403 GPRESSURE: 49336500 -366.772 -121.007 244.182 103.788 279.1 -286.489 -76.4167 -311.21 -213.013 PRESSAVG: 49336500 -20.9594 48.4017 65.7254 48.4017 49.7106 -45.9155 65.7254 -45.9155 15.4656 GPRESSAVG: 49336500 -23.1554 49.5884 67.2081 47.0769 50.0767 -46.3441 64.803 -44.7948 17.1772 TIMING: 49336500 CPU: 73069, 0.00884536/step Wall: 73069, 0.00884536/step, 1.63025 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49336500 1883.1567 10344.7959 6847.3983 91.9986 -67709.3704 -825.5198 0.0000 0.0000 22129.9206 -27237.6200 312.7291 -49367.5407 -27065.9560 310.8291 -155.3617 -100.2284 310171.9534 14.7389 14.6995 LDB: ============= START OF LOAD BALANCING ============== 73071 LDB: ============== END OF LOAD BALANCING =============== 73071 LDB: =============== DONE WITH MIGRATION ================ 73071 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73071.3 LDB: Largest compute 280 load 0.040128 is 13.4% of average load 0.300046 LDB: Average compute 0.011402 is 3.8% of average load 0.300046 LDB: TIME 73071.3 LOAD: AVG 0.300046 MAX 0.321769 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73071.3 LOAD: AVG 0.300046 MAX 0.321769 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73071.3 LOAD: AVG 0.300046 MAX 0.316362 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73071.3 LDB: =============== DONE WITH MIGRATION ================ 73071.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49337000 -513.385 -142.795 -205.902 -142.795 195.271 -312.688 -205.902 -312.688 -309.481 GPRESSURE: 49337000 -440.857 -232.234 -309.933 -115.726 215.279 -365.276 -170.342 -284.78 -348.108 PRESSAVG: 49337000 -33.3021 -41.8251 -29.508 -41.8251 42.2637 -78.6452 -29.508 -78.6452 -4.75731 GPRESSAVG: 49337000 -33.4059 -40.4315 -28.3797 -40.087 42.5131 -76.6855 -28.4275 -78.5806 -6.27889 TIMING: 49337000 CPU: 73073.4, 0.00886785/step Wall: 73073.4, 0.00886785/step, 1.63316 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49337000 1898.0012 10413.5888 6922.2698 82.3165 -67729.0913 -731.5771 0.0000 0.0000 21836.6510 -27307.8413 308.5847 -49144.4923 -27130.7373 309.9845 -209.1982 -191.2288 311009.9543 1.4014 0.9428 PRESSURE: 49337500 172.233 -1.13449 60.9735 -1.13449 145.758 163.777 60.9735 163.777 119.22 GPRESSURE: 49337500 69.8755 -22.1247 171.36 53.3706 221.362 -1.67175 -185.854 8.12652 158.592 PRESSAVG: 49337500 -47.767 41.1841 81.6199 41.1841 7.75241 -36.8868 81.6199 -36.8868 17.4003 GPRESSAVG: 49337500 -47.3212 41.1827 83.2719 42.3303 5.87789 -37.372 80.2482 -35.6062 15.8584 TIMING: 49337500 CPU: 73077.9, 0.00885653/step Wall: 73077.9, 0.00885653/step, 1.62985 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49337500 1826.2201 10385.9097 6837.9892 80.0872 -67763.6300 -596.7593 0.0000 0.0000 21875.5504 -27354.6328 309.1344 -49230.1831 -27180.3134 309.7654 145.7369 149.9430 311866.6770 -7.5381 -8.5283 PRESSURE: 49338000 -15.339 -49.9173 230.578 -49.9173 161.131 -448.041 230.578 -448.041 182.481 GPRESSURE: 49338000 48.0674 -30.997 112.326 -62.7397 159.194 -492.818 389.02 -383.249 207.895 PRESSAVG: 49338000 -20.8998 7.75081 17.6626 7.75081 -46.8733 -72.485 17.6626 -72.485 0.416942 GPRESSAVG: 49338000 -20.1702 5.6587 17.0654 8.17746 -47.4317 -73.3318 17.2971 -71.4584 1.84013 TIMING: 49338000 CPU: 73082.3, 0.00891704/step Wall: 73082.3, 0.00891704/step, 1.63974 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49338000 1802.4255 10411.0942 6869.0233 76.7320 -67613.7551 -694.7588 0.0000 0.0000 21966.6114 -27182.6274 310.4213 -49149.2389 -27000.1558 310.3585 109.4241 138.3855 311447.2445 -22.4521 -21.9206 LDB: ============= START OF LOAD BALANCING ============== 73085.2 LDB: ============== END OF LOAD BALANCING =============== 73085.2 LDB: =============== DONE WITH MIGRATION ================ 73085.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73085.5 LDB: Largest compute 280 load 0.041277 is 13.8% of average load 0.299931 LDB: Average compute 0.011358 is 3.8% of average load 0.299931 LDB: TIME 73085.5 LOAD: AVG 0.299931 MAX 0.322006 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73085.5 LOAD: AVG 0.299931 MAX 0.322006 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73085.5 LOAD: AVG 0.299931 MAX 0.317686 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73085.5 LDB: =============== DONE WITH MIGRATION ================ 73085.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49338500 -241.988 -192.103 -314.716 -192.103 17.2008 93.6582 -314.716 93.6582 -82.2412 GPRESSURE: 49338500 -289.1 -174.938 -345.097 -115.854 77.9407 109.319 -189.087 -53.4518 -27.1509 PRESSAVG: 49338500 29.0143 -42.061 60.861 -42.061 -44.2349 -44.4193 60.861 -44.4193 13.5795 GPRESSAVG: 49338500 28.2099 -42.8068 62.4593 -41.6142 -42.447 -44.4297 61.3274 -44.2817 11.6937 TIMING: 49338500 CPU: 73086.8, 0.00888675/step Wall: 73086.8, 0.00888675/step, 1.63294 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49338500 1915.9738 10405.4396 6868.9978 90.2025 -67675.6289 -614.3382 0.0000 0.0000 22126.2480 -26883.1053 312.6772 -49009.3533 -26711.8475 311.1990 -102.3427 -79.4366 311055.4085 -0.5470 -0.8478 PRESSURE: 49339000 -57.4059 102.756 -8.22585 102.756 171.537 222.247 -8.22585 222.247 -130.358 GPRESSURE: 49339000 39.3829 -233.479 8.6793 41.295 -12.8407 87.014 -115.388 168.746 27.1278 PRESSAVG: 49339000 -33.2617 -24.556 -2.78739 -24.556 -27.416 -54.3655 -2.78739 -54.3655 15.8915 GPRESSAVG: 49339000 -32.173 -26.5777 -2.12537 -23.1579 -28.5668 -51.4476 -2.41625 -56.3957 14.6722 TIMING: 49339000 CPU: 73091.2, 0.008912/step Wall: 73091.2, 0.008912/step, 1.63634 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49339000 1897.9705 10488.8021 6892.9330 77.7315 -67951.5728 -602.2622 0.0000 0.0000 21936.5417 -27259.8562 309.9963 -49196.3979 -27093.7590 311.6037 -5.4092 17.8900 310667.2716 -14.9288 -15.3558 PRESSURE: 49339500 12.107 -40.1665 -171.257 -40.1665 -210.25 -102.865 -171.257 -102.865 -252.078 GPRESSURE: 49339500 -29.6073 47.2495 -136.834 -1.48324 -100.916 -203.956 -112.798 -32.582 -294.404 PRESSAVG: 49339500 -5.85125 32.1607 12.3564 32.1607 12.0246 -8.22377 12.3564 -8.22377 15.523 GPRESSAVG: 49339500 -6.73124 33.3489 11.3811 30.9238 13.0527 -9.37839 12.4803 -7.60014 14.5608 TIMING: 49339500 CPU: 73095.6, 0.00883862/step Wall: 73095.6, 0.00883863/step, 1.62164 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49339500 1904.2182 10291.0977 6903.5232 72.3228 -67744.5658 -615.5583 0.0000 0.0000 21832.0353 -27356.9269 308.5195 -49188.9622 -27190.1588 309.4376 -150.0738 -141.6424 312322.1926 7.2321 6.9607 LDB: ============= START OF LOAD BALANCING ============== 73099.4 LDB: ============== END OF LOAD BALANCING =============== 73099.4 LDB: =============== DONE WITH MIGRATION ================ 73099.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73099.7 LDB: Largest compute 280 load 0.041021 is 13.7% of average load 0.299716 LDB: Average compute 0.011332 is 3.8% of average load 0.299716 LDB: TIME 73099.7 LOAD: AVG 0.299716 MAX 0.323096 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73099.7 LOAD: AVG 0.299716 MAX 0.323096 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73099.7 LOAD: AVG 0.299716 MAX 0.316782 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73099.7 LDB: =============== DONE WITH MIGRATION ================ 73099.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49340000 WRITING COORDINATES TO RESTART FILE AT STEP 49340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49340000 285.964 -66.351 -160.249 -66.351 -493.45 271.971 -160.249 271.971 508.417 GPRESSURE: 49340000 238.758 117.191 -270.879 -111.508 -444.768 253.587 -310.13 176.621 616.213 PRESSAVG: 49340000 -13.7007 3.01568 31.0553 3.01568 -43.4044 7.92599 31.0553 7.92599 14.6967 GPRESSAVG: 49340000 -13.0291 2.35702 31.3049 2.69091 -43.7627 8.50488 30.2196 7.695 15.0612 TIMING: 49340000 CPU: 73100.1, 0.00893309/step Wall: 73100.1, 0.00893309/step, 1.63773 hours remaining, 3769.523438 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: 49340000 1859.5752 10227.6727 6830.5410 91.7653 -67859.9204 -505.6691 0.0000 0.0000 21972.9379 -27383.0974 310.5107 -49356.0353 -27207.6824 310.0708 100.3106 136.7341 309629.3269 -14.1362 -13.9102 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49340000 PRESSURE: 49340500 484.671 201.736 -84.3992 201.736 -65.54 -204.626 -84.3992 -204.626 -395.738 GPRESSURE: 49340500 417.462 227.019 -62.4863 192.344 -79.0603 -286.81 116.122 -167.768 -270.19 PRESSAVG: 49340500 52.8098 -11.3966 17.1475 -11.3966 -77.8155 -47.2085 17.1475 -47.2085 24.6464 GPRESSAVG: 49340500 50.664 -11.5178 16.8495 -10.6189 -77.3855 -46.5966 18.0301 -47.7772 25.1616 TIMING: 49340500 CPU: 73104.5, 0.00885873/step Wall: 73104.5, 0.00885873/step, 1.62287 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49340500 1849.6250 10256.0657 6807.2831 107.0031 -68039.4015 -504.2593 0.0000 0.0000 22027.7472 -27495.9368 311.2852 -49523.6839 -27319.0779 308.9729 7.7977 22.7375 310194.9092 -0.1198 -0.5200 PRESSURE: 49341000 -399.042 -108.092 260.78 -108.092 -156.04 136.646 260.78 136.646 420.814 GPRESSURE: 49341000 -196.338 -188.136 249.309 -2.14963 -329.643 130.094 75.6457 261.314 406.743 PRESSAVG: 49341000 22.7128 38.7516 15.9334 38.7516 5.08742 -48.2269 15.9334 -48.2269 35.9382 GPRESSAVG: 49341000 23.2406 38.5982 16.6943 38.1956 5.00749 -46.497 16.4409 -49.593 32.3543 TIMING: 49341000 CPU: 73109, 0.00889753/step Wall: 73109, 0.00889753/step, 1.62874 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49341000 1891.5455 10344.7291 6877.2187 82.0255 -67884.3326 -595.9021 0.0000 0.0000 21851.8950 -27432.8210 308.8002 -49284.7159 -27266.6345 309.6408 -44.7562 -39.7460 310152.6330 21.2462 20.2008 LDB: ============= START OF LOAD BALANCING ============== 73113.6 LDB: ============== END OF LOAD BALANCING =============== 73113.6 LDB: =============== DONE WITH MIGRATION ================ 73113.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73114 LDB: Largest compute 280 load 0.040479 is 13.5% of average load 0.299862 LDB: Average compute 0.011405 is 3.8% of average load 0.299862 LDB: TIME 73114 LOAD: AVG 0.299862 MAX 0.32321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73114 LOAD: AVG 0.299862 MAX 0.32321 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73114 LOAD: AVG 0.299862 MAX 0.316843 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73114 LDB: =============== DONE WITH MIGRATION ================ 73114 Info: useSync: 1 useProxySync: 0 PRESSURE: 49341500 -426.738 62.2259 -255.143 62.2259 52.0269 249.804 -255.143 249.804 -242.36 GPRESSURE: 49341500 -148.875 306.583 -293.625 115.275 -156.31 334.649 -228.588 121.872 -336.629 PRESSAVG: 49341500 61.0482 7.56194 -10.9901 7.56194 -11.1415 -37.9596 -10.9901 -37.9596 -12.4645 GPRESSAVG: 49341500 60.5661 7.43124 -10.8055 6.78898 -11.3806 -37.7172 -11.5052 -37.8089 -12.7531 TIMING: 49341500 CPU: 73113.4, 0.00888073/step Wall: 73113.4, 0.00888073/step, 1.62443 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49341500 1880.9086 10413.2320 6809.2958 96.3126 -67674.1692 -742.0537 0.0000 0.0000 21819.8641 -27396.6100 308.3475 -49216.4741 -27230.4836 308.8101 -205.6903 -213.9380 310493.8261 12.4808 12.1442 PRESSURE: 49342000 -243.141 280.543 -464.709 280.543 179.119 -342.133 -464.709 -342.133 -431.236 GPRESSURE: 49342000 -256.496 332.204 -299.953 176.581 102.159 -318.841 -435.393 -446.138 -290.24 PRESSAVG: 49342000 -31.8265 -47.3336 0.479036 -47.3336 -15.7769 -75.4668 0.479036 -75.4668 -34.5473 GPRESSAVG: 49342000 -32.3718 -47.4438 0.775713 -46.4074 -18.1525 -75.1541 0.756244 -75.0298 -35.5648 TIMING: 49342000 CPU: 73117.8, 0.00876207/step Wall: 73117.8, 0.00876207/step, 1.60151 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49342000 1926.0377 10309.8467 6909.0967 90.5801 -67747.5681 -690.7462 0.0000 0.0000 21905.5917 -27297.1614 309.5590 -49202.7531 -27120.6711 309.4712 -165.0859 -148.1922 310958.1922 -27.3836 -28.6963 PRESSURE: 49342500 -404.262 -545.751 -56.3094 -545.751 416.592 -201.619 -56.3094 -201.619 -100.873 GPRESSURE: 49342500 -301.687 -299.976 -191.492 -444.458 352.47 5.07231 100.099 -234.446 -67.2427 PRESSAVG: 49342500 -3.50163 32.1251 -59.965 32.1251 -28.518 0.916435 -59.965 0.916435 -29.0111 GPRESSAVG: 49342500 -5.53455 34.057 -59.528 32.216 -29.1021 1.98579 -59.5993 0.0969936 -29.2257 TIMING: 49342500 CPU: 73122.3, 0.00892177/step Wall: 73122.3, 0.00892177/step, 1.62946 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49342500 1914.8803 10477.9913 6822.2285 94.0597 -67903.6360 -688.9690 0.0000 0.0000 21992.7735 -27290.6717 310.7910 -49283.4452 -27119.0062 310.6650 -29.5143 -5.4866 310356.7117 -20.3436 -21.2874 LDB: ============= START OF LOAD BALANCING ============== 73127.8 LDB: ============== END OF LOAD BALANCING =============== 73127.8 LDB: =============== DONE WITH MIGRATION ================ 73127.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73128.1 LDB: Largest compute 280 load 0.038432 is 12.9% of average load 0.298448 LDB: Average compute 0.011314 is 3.8% of average load 0.298448 LDB: TIME 73128.1 LOAD: AVG 0.298448 MAX 0.320358 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73128.1 LOAD: AVG 0.298448 MAX 0.320358 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73128.1 LOAD: AVG 0.298448 MAX 0.316171 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73128.1 LDB: =============== DONE WITH MIGRATION ================ 73128.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49343000 -476.323 56.5934 256.625 56.5934 -101.632 -236.266 256.625 -236.266 -148.824 GPRESSURE: 49343000 -448.213 200.765 132.974 52.1741 -58.156 -305.885 223.52 -63.412 -186.686 PRESSAVG: 49343000 16.2973 -2.57462 7.60637 -2.57462 28.5805 -78.3965 7.60637 -78.3965 31.5919 GPRESSAVG: 49343000 15.9063 -1.39464 7.9665 -3.40116 29.3529 -78.386 6.78776 -78.2766 32.0686 TIMING: 49343000 CPU: 73126.7, 0.00887206/step Wall: 73126.7, 0.00887206/step, 1.61915 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49343000 1995.6521 10328.9950 6864.1246 86.2255 -68024.9488 -607.0371 0.0000 0.0000 22037.1665 -27319.8221 311.4183 -49356.9887 -27139.5943 310.5423 -242.2594 -231.0184 311708.3268 25.4899 25.7759 PRESSURE: 49343500 -656.975 1.23134 -26.8861 1.23134 -546.982 637.334 -26.8861 637.334 -284.035 GPRESSURE: 49343500 -743.388 -26.5355 -118.092 137.409 -469.022 616.903 57.8606 524.428 -245.228 PRESSAVG: 49343500 80.2089 -6.68472 4.14477 -6.68472 -38.6224 -28.849 4.14477 -28.849 26.7771 GPRESSAVG: 49343500 81.5038 -8.51777 3.36196 -6.82911 -36.5057 -28.0413 7.22517 -27.2896 27.3813 TIMING: 49343500 CPU: 73131.2, 0.00892703/step Wall: 73131.2, 0.00892702/step, 1.62794 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49343500 1905.4838 10455.6184 6876.4205 70.8807 -67814.2043 -814.9010 0.0000 0.0000 21948.3391 -27372.3627 310.1631 -49320.7018 -27213.3187 310.5269 -495.9978 -485.8793 310567.8775 22.7879 24.1264 PRESSURE: 49344000 19.5841 -179.466 52.8812 -179.466 -424.677 -86.0787 52.8812 -86.0787 -391.42 GPRESSURE: 49344000 -9.6819 -160.595 34.9652 -46.0694 -332.867 -140.218 215.875 68.2887 -429.999 PRESSAVG: 49344000 -24.5522 21.7119 23.8645 21.7119 16.3199 -2.39468 23.8645 -2.39468 25.1274 GPRESSAVG: 49344000 -24.102 20.5594 24.8549 22.0912 15.2776 -3.20708 23.7596 -3.2228 23.8075 TIMING: 49344000 CPU: 73135.6, 0.00881963/step Wall: 73135.6, 0.00881963/step, 1.60713 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49344000 1876.1889 10248.9649 6835.0534 80.1828 -68117.0251 -439.5397 0.0000 0.0000 21744.9483 -27771.2264 307.2888 -49516.1747 -27604.0136 308.2651 -265.5042 -257.5160 312208.4585 5.6317 4.9944 PRESSURE: 49344500 201.535 -133.311 -72.1736 -133.311 -423.484 -430.861 -72.1736 -430.861 570.282 GPRESSURE: 49344500 300.721 -5.94711 -175.341 -64.9796 -264.278 -343.189 270.955 -505.479 440.678 PRESSAVG: 49344500 16.4537 60.9766 21.7548 60.9766 -46.1541 46.5373 21.7548 46.5373 -7.49576 GPRESSAVG: 49344500 13.8821 60.0222 21.4736 60.0586 -44.1083 45.7947 21.5678 44.9254 -7.54213 TIMING: 49344500 CPU: 73140, 0.00877885/step Wall: 73140, 0.00877885/step, 1.59848 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49344500 1851.7216 10338.9702 6840.0033 72.8852 -68031.2827 -501.9809 0.0000 0.0000 21984.1499 -27445.5335 310.6691 -49429.6834 -27278.5137 308.9955 116.1112 159.0404 311153.4552 -12.3987 -12.5894 LDB: ============= START OF LOAD BALANCING ============== 73141.9 LDB: ============== END OF LOAD BALANCING =============== 73141.9 LDB: =============== DONE WITH MIGRATION ================ 73141.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73142.3 LDB: Largest compute 280 load 0.042737 is 14.2% of average load 0.300113 LDB: Average compute 0.011373 is 3.8% of average load 0.300113 LDB: TIME 73142.3 LOAD: AVG 0.300113 MAX 0.319021 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73142.3 LOAD: AVG 0.300113 MAX 0.319021 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73142.3 LOAD: AVG 0.300113 MAX 0.317835 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73142.3 LDB: =============== DONE WITH MIGRATION ================ 73142.3 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49345000 WRITING COORDINATES TO RESTART FILE AT STEP 49345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49345000 53.6994 -656.368 -33.08 -656.368 180.401 49.387 -33.08 49.387 157.183 GPRESSURE: 49345000 -6.66389 -563.397 173.685 -594.513 324.715 159.111 230.045 169.03 132.848 PRESSAVG: 49345000 8.9782 17.4076 84.347 17.4076 22.0597 -29.1262 84.347 -29.1262 50.0389 GPRESSAVG: 49345000 10.4116 17.6919 84.4606 16.0739 21.5789 -31.8279 83.6735 -28.507 51.3449 TIMING: 49345000 CPU: 73144.4, 0.0088346/step Wall: 73144.4, 0.0088346/step, 1.60741 hours remaining, 3769.523438 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: 49345000 1882.1749 10270.7905 6865.6074 74.2734 -67694.8483 -583.3214 0.0000 0.0000 22015.7183 -27169.6053 311.1152 -49185.3236 -26993.6418 310.5945 130.4275 150.2997 310816.1595 27.0256 27.7785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49345000 PRESSURE: 49345500 164.584 281.173 -258.081 281.173 159.952 -387.706 -258.081 -387.706 -504.059 GPRESSURE: 49345500 79.737 206.282 -214.038 251.188 195.997 -328.892 -105.123 -198.676 -437.006 PRESSAVG: 49345500 -19.5655 48.6603 53.4654 48.6603 18.54 -16.0251 53.4654 -16.0251 14.5212 GPRESSAVG: 49345500 -19.7373 46.9791 51.267 52.4204 18.6053 -13.8514 54.088 -15.8518 14.4272 TIMING: 49345500 CPU: 73148.8, 0.00890656/step Wall: 73148.8, 0.00890656/step, 1.61926 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49345500 1914.8407 10319.4105 6828.4028 99.3202 -67998.3743 -545.0903 0.0000 0.0000 21910.1286 -27471.3617 309.6231 -49381.4904 -27299.9288 310.2160 -59.8408 -53.7573 309691.8872 4.4986 4.4317 PRESSURE: 49346000 -115.181 -382.575 172.525 -382.575 -446.287 -13.4115 172.525 -13.4115 -215.883 GPRESSURE: 49346000 -139.064 -268.355 160.056 -366.202 -331.22 -84.7754 -13.6345 -109.305 -263.429 PRESSAVG: 49346000 3.99089 67.5574 -42.6897 67.5574 38.5968 -5.20405 -42.6897 -5.20405 31.6096 GPRESSAVG: 49346000 5.48678 70.3969 -40.7296 66.2007 38.1092 -9.04697 -43.7244 -6.49799 32.4288 TIMING: 49346000 CPU: 73153.3, 0.00883037/step Wall: 73153.3, 0.00883037/step, 1.60418 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49346000 1834.0305 10417.4218 6848.1759 82.3656 -67696.2311 -828.3604 0.0000 0.0000 21958.7009 -27383.8969 310.3095 -49342.5978 -27207.9357 309.0487 -259.1170 -244.5709 310289.7709 24.7324 25.3416 LDB: ============= START OF LOAD BALANCING ============== 73156.1 LDB: ============== END OF LOAD BALANCING =============== 73156.1 LDB: =============== DONE WITH MIGRATION ================ 73156.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73156.4 LDB: Largest compute 280 load 0.040093 is 13.4% of average load 0.299560 LDB: Average compute 0.011380 is 3.8% of average load 0.299560 LDB: TIME 73156.4 LOAD: AVG 0.29956 MAX 0.322387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73156.4 LOAD: AVG 0.29956 MAX 0.322387 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73156.4 LOAD: AVG 0.29956 MAX 0.317402 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73156.5 LDB: =============== DONE WITH MIGRATION ================ 73156.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49346500 -703.606 -244.864 312.867 -244.864 -134.563 415.554 312.867 415.554 -545.281 GPRESSURE: 49346500 -632.696 -285.459 455.553 -293.89 -165.25 369.27 98.3572 329.381 -540.531 PRESSAVG: 49346500 22.6504 39.1396 8.50073 39.1396 -23.5199 17.7275 8.50073 17.7275 -11.255 GPRESSAVG: 49346500 23.3617 39.262 7.2256 38.1837 -22.6273 17.6638 9.90671 18.3968 -11.1278 TIMING: 49346500 CPU: 73157.7, 0.00885232/step Wall: 73157.7, 0.00885232/step, 1.60694 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49346500 1875.2352 10279.5237 6827.9189 83.5653 -67698.3242 -742.4320 0.0000 0.0000 22081.4902 -27293.0230 312.0447 -49374.5131 -27126.8730 310.1989 -461.1499 -446.1592 312030.5377 -4.0415 -3.4645 PRESSURE: 49347000 646.741 70.1088 3.16708 70.1088 -79.4086 -538.335 3.16708 -538.335 -395.364 GPRESSURE: 49347000 651.237 68.5916 -133.538 -40.3996 7.33391 -531.996 51.1555 -486.126 -421.398 PRESSAVG: 49347000 79.3229 3.14207 48.4396 3.14207 -26.0088 7.22157 48.4396 7.22157 -0.469366 GPRESSAVG: 49347000 79.5103 3.36054 47.3647 4.50513 -25.8754 9.14169 48.7954 5.42909 -0.509631 TIMING: 49347000 CPU: 73162.1, 0.00882623/step Wall: 73162.1, 0.00882623/step, 1.60098 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49347000 1915.2538 10394.4934 6852.0116 84.5107 -67800.2754 -643.5346 0.0000 0.0000 21841.5624 -27355.9781 308.6541 -49197.5405 -27201.1855 310.7160 57.3228 79.0576 310444.9634 17.6149 17.7084 PRESSURE: 49347500 185.291 205.91 -172.394 205.91 -78.6045 253.904 -172.394 253.904 41.1132 GPRESSURE: 49347500 96.6748 81.7762 -217.491 235.637 -83.9162 276.818 63.2227 209.643 148.348 PRESSAVG: 49347500 50.3121 -41.5081 13.118 -41.5081 -80.9682 -50.7766 13.118 -50.7766 14.6703 GPRESSAVG: 49347500 48.9923 -41.9027 13.5117 -40.59 -82.0447 -51.706 11.9274 -49.3806 15.4201 TIMING: 49347500 CPU: 73166.5, 0.00887264/step Wall: 73166.5, 0.00887264/step, 1.60817 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49347500 1865.9233 10363.2124 6854.2440 86.8607 -68155.6495 -538.3272 0.0000 0.0000 22051.6585 -27472.0779 311.6231 -49523.7364 -27303.9538 309.1056 49.2665 53.7022 310213.3178 -5.3286 -5.8774 LDB: ============= START OF LOAD BALANCING ============== 73170.3 LDB: ============== END OF LOAD BALANCING =============== 73170.3 LDB: =============== DONE WITH MIGRATION ================ 73170.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73170.6 LDB: Largest compute 125 load 0.039631 is 13.2% of average load 0.301368 LDB: Average compute 0.011387 is 3.8% of average load 0.301368 LDB: TIME 73170.6 LOAD: AVG 0.301368 MAX 0.322709 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73170.6 LOAD: AVG 0.301368 MAX 0.322709 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73170.6 LOAD: AVG 0.301368 MAX 0.318585 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73170.6 LDB: =============== DONE WITH MIGRATION ================ 73170.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49348000 235.463 -227.953 -5.80095 -227.953 322.776 164.847 -5.80095 164.847 -220.879 GPRESSURE: 49348000 105.052 -273.186 126.509 -261.147 338.66 216.333 -2.23445 311.206 -65.0179 PRESSAVG: 49348000 -3.92233 -24.7478 -39.9104 -24.7478 41.1582 -6.92114 -39.9104 -6.92114 8.55097 GPRESSAVG: 49348000 -3.1947 -24.5105 -40.7222 -23.7738 40.277 -8.25595 -40.7607 -4.20431 8.36787 TIMING: 49348000 CPU: 73171, 0.0088764/step Wall: 73171, 0.0088764/step, 1.60761 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49348000 1874.0060 10382.2119 6867.9960 80.2152 -67890.3009 -603.7663 0.0000 0.0000 21869.0830 -27420.5552 309.0431 -49289.6382 -27260.4561 308.8104 112.4532 126.2313 311072.2496 15.2623 15.1500 PRESSURE: 49348500 305.677 -63.1204 14.9387 -63.1204 -311.44 -24.4854 14.9387 -24.4854 470.085 GPRESSURE: 49348500 329.838 -96.4009 -60.1858 -56.3974 -287.093 18.9806 26.5289 63.1581 495.609 PRESSAVG: 49348500 17.4135 -21.4206 34.3439 -21.4206 -29.5263 10.2066 34.3439 10.2066 -6.24389 GPRESSAVG: 49348500 15.5714 -19.0016 35.3554 -21.3934 -29.0735 11.8078 35.7582 8.85317 -6.12917 TIMING: 49348500 CPU: 73175.4, 0.00884036/step Wall: 73175.4, 0.00884036/step, 1.59986 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49348500 1845.5172 10155.6158 6866.7751 75.3174 -67494.9426 -850.2158 0.0000 0.0000 21844.5256 -27557.4073 308.6960 -49401.9329 -27376.6300 309.5845 154.7740 179.4512 310479.5597 -6.1189 -6.5438 PRESSURE: 49349000 747.668 -94.6132 113.434 -94.6132 1002.75 160.796 113.434 160.796 936.556 GPRESSURE: 49349000 760.195 -213.916 131.938 -89.8372 1016.58 -62.1209 -26.7592 180.46 988.421 PRESSAVG: 49349000 58.2875 -14.5902 -16.8662 -14.5902 -59.4239 -40.6822 -16.8662 -40.6822 24.9475 GPRESSAVG: 49349000 57.028 -15.0524 -15.6216 -15.9945 -59.3741 -41.3607 -17.0398 -40.128 24.6427 TIMING: 49349000 CPU: 73179.8, 0.0087966/step Wall: 73179.8, 0.0087966/step, 1.59072 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49349000 1791.7834 10249.0927 6874.6770 82.7638 -67955.0976 -352.9951 0.0000 0.0000 21704.8913 -27604.8844 306.7228 -49309.7757 -27439.6803 308.3269 895.6594 921.7336 310481.3906 7.9370 7.4322 LDB: ============= START OF LOAD BALANCING ============== 73184.4 LDB: ============== END OF LOAD BALANCING =============== 73184.4 LDB: =============== DONE WITH MIGRATION ================ 73184.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73184.7 LDB: Largest compute 280 load 0.041086 is 13.7% of average load 0.300090 LDB: Average compute 0.011356 is 3.8% of average load 0.300090 LDB: TIME 73184.7 LOAD: AVG 0.30009 MAX 0.320835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73184.7 LOAD: AVG 0.30009 MAX 0.320835 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73184.7 LOAD: AVG 0.30009 MAX 0.317238 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73184.7 LDB: =============== DONE WITH MIGRATION ================ 73184.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49349500 -522.748 215.098 101.187 215.098 -344.528 -96.2597 101.187 -96.2597 751.083 GPRESSURE: 49349500 -422.131 456.495 238.085 98.4065 -417.209 -335.442 96.359 -122.496 664.859 PRESSAVG: 49349500 -44.8199 -6.87296 -21.1688 -6.87296 52.0896 33.4014 -21.1688 33.4014 9.95343 GPRESSAVG: 49349500 -43.2644 -6.12928 -21.1143 -6.19088 52.0232 33.6318 -18.9008 31.34 9.64973 TIMING: 49349500 CPU: 73184.2, 0.0088401/step Wall: 73184.2, 0.0088401/step, 1.59736 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49349500 1842.9872 10437.5927 6942.3267 83.6246 -67750.3714 -771.6783 0.0000 0.0000 21833.6513 -27381.8672 308.5424 -49215.5185 -27212.4564 308.6495 -38.7308 -58.1603 311169.2837 5.7410 6.1362 WRITING COORDINATES TO DCD FILE AT STEP 49350000 WRITING COORDINATES TO RESTART FILE AT STEP 49350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49350000 503.682 -7.43356 -98.9519 -7.43356 7.98219 59.5813 -98.9519 59.5813 -237.582 GPRESSURE: 49350000 551.975 -143.57 48.7754 16.861 70.043 -69.7277 89.0798 17.1691 -270.983 PRESSAVG: 49350000 2.25327 -32.4872 -42.0124 -32.4872 2.94636 43.339 -42.0124 43.339 20.5523 GPRESSAVG: 49350000 1.65016 -32.1431 -40.5402 -32.6924 2.54824 44.175 -41.2247 42.4381 19.2406 TIMING: 49350000 CPU: 73188.6, 0.00882365/step Wall: 73188.6, 0.00882365/step, 1.59316 hours remaining, 3769.523438 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: 49350000 1851.5035 10257.0629 6940.2191 86.3474 -67711.6962 -714.7479 0.0000 0.0000 21940.1871 -27351.1239 310.0479 -49291.3110 -27171.3597 309.4822 91.3609 117.0114 310747.5256 8.5840 7.8130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49350000 PRESSURE: 49350500 -688.353 -296.706 -124.578 -296.706 -590.914 224.796 -124.578 224.796 153.518 GPRESSURE: 49350500 -660.932 -398.594 -249.279 -213.723 -394.393 151.98 -53.0645 306.981 51.4368 PRESSAVG: 49350500 7.13743 1.63551 -36.5814 1.63551 -25.2431 -6.08086 -36.5814 -6.08086 -6.86319 GPRESSAVG: 49350500 4.6085 0.226831 -36.1243 4.36279 -25.2263 -6.69125 -38.2869 -6.11313 -7.67262 TIMING: 49350500 CPU: 73193.1, 0.00896254/step Wall: 73193.1, 0.00896254/step, 1.61699 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49350500 1871.1749 10344.6036 6895.4116 73.4916 -67583.0861 -757.9221 0.0000 0.0000 21641.5768 -27514.7496 305.8281 -49156.3265 -27345.5898 309.4173 -375.2495 -334.6294 311170.2512 -8.3229 -9.4301 LDB: ============= START OF LOAD BALANCING ============== 73198.6 LDB: ============== END OF LOAD BALANCING =============== 73198.6 LDB: =============== DONE WITH MIGRATION ================ 73198.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73198.9 LDB: Largest compute 116 load 0.041568 is 13.9% of average load 0.298153 LDB: Average compute 0.011323 is 3.8% of average load 0.298153 LDB: TIME 73198.9 LOAD: AVG 0.298153 MAX 0.317975 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73198.9 LOAD: AVG 0.298153 MAX 0.317975 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73198.9 LOAD: AVG 0.298153 MAX 0.315869 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73198.9 LDB: =============== DONE WITH MIGRATION ================ 73198.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49351000 310.459 -553.717 11.6785 -553.717 -479.982 128.42 11.6785 128.42 -31.4678 GPRESSURE: 49351000 437.819 -528.761 48.733 -437.337 -499.488 -3.29101 100.81 80.4951 -70.024 PRESSAVG: 49351000 -1.02659 14.4401 -39.0888 14.4401 -10.1867 -4.16663 -39.0888 -4.16663 -3.89621 GPRESSAVG: 49351000 -0.779315 13.1134 -39.6838 14.8312 -9.28946 -4.62988 -40.2059 -3.47691 -5.71613 TIMING: 49351000 CPU: 73197.5, 0.00883681/step Wall: 73197.5, 0.00883681/step, 1.59308 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49351000 1839.2126 10396.5784 6886.5963 82.1305 -67696.4212 -638.8203 0.0000 0.0000 21974.6530 -27156.0705 310.5349 -49130.7235 -26976.7907 310.0221 -66.9969 -43.8978 311379.7673 -5.0365 -5.2616 PRESSURE: 49351500 -481.933 161.728 -98.5466 161.728 -436.687 115.571 -98.5466 115.571 -217.322 GPRESSURE: 49351500 -546.18 139.994 -250.625 53.7711 -257.848 50.5882 283.568 107.622 -331.536 PRESSAVG: 49351500 74.7728 -25.7278 -35.1967 -25.7278 -84.3746 2.6902 -35.1967 2.6902 -15.8378 GPRESSAVG: 49351500 73.7122 -25.4627 -34.4258 -27.1535 -85.5207 5.79497 -35.1852 -0.13434 -15.0013 TIMING: 49351500 CPU: 73201.9, 0.00884202/step Wall: 73201.9, 0.00884202/step, 1.59279 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49351500 1865.1244 10363.0759 6873.3479 83.2665 -67819.5019 -757.2949 0.0000 0.0000 22049.7044 -27342.2778 311.5955 -49391.9822 -27167.6830 309.9942 -378.6474 -378.5214 311026.8546 -8.4799 -8.9366 PRESSURE: 49352000 180.083 -62.6343 -46.3385 -62.6343 -310.691 -151.801 -46.3385 -151.801 -722.349 GPRESSURE: 49352000 155.22 -213.398 -166.41 -15.9263 -346.195 -271.502 43.8322 -284.315 -594.383 PRESSAVG: 49352000 34.9968 -5.11126 -43.8219 -5.11126 29.6883 -41.8497 -43.8219 -41.8497 7.918 GPRESSAVG: 49352000 34.7482 -4.86083 -45.5584 -3.70364 28.8979 -44.8056 -44.592 -40.1261 7.72529 TIMING: 49352000 CPU: 73206.4, 0.00882124/step Wall: 73206.4, 0.00882124/step, 1.58782 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49352000 1864.8606 10274.7215 6831.9953 81.6223 -67789.2764 -609.0934 0.0000 0.0000 21888.5186 -27456.6516 309.3177 -49345.1701 -27288.5795 309.4236 -284.3189 -261.7859 311386.9422 24.2010 23.7905 PRESSURE: 49352500 233.938 -64.2885 -235.706 -64.2885 11.6721 -9.69154 -235.706 -9.69154 215.578 GPRESSURE: 49352500 158.055 -119.613 -4.19503 -60.9783 112.073 16.6893 -371.671 -2.19081 186.255 PRESSAVG: 49352500 -42.3312 4.23695 32.1717 4.23695 56.2536 -48.3708 32.1717 -48.3708 -15.8613 GPRESSAVG: 49352500 -41.061 4.02767 34.0294 2.91224 58.3016 -44.2877 29.4822 -48.8169 -17.9138 TIMING: 49352500 CPU: 73210.7, 0.00877338/step Wall: 73210.7, 0.00877338/step, 1.57799 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49352500 1867.3392 10423.7475 6851.5494 82.6753 -67975.1056 -560.0473 0.0000 0.0000 21704.2398 -27605.6017 306.7136 -49309.8414 -27439.2605 308.8483 153.7293 152.1276 310106.6488 -0.6463 -0.2244 LDB: ============= START OF LOAD BALANCING ============== 73212.7 LDB: ============== END OF LOAD BALANCING =============== 73212.7 LDB: =============== DONE WITH MIGRATION ================ 73212.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73213 LDB: Largest compute 280 load 0.039991 is 13.3% of average load 0.299760 LDB: Average compute 0.011392 is 3.8% of average load 0.299760 LDB: TIME 73213 LOAD: AVG 0.29976 MAX 0.320438 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73213 LOAD: AVG 0.29976 MAX 0.320438 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73213 LOAD: AVG 0.29976 MAX 0.317632 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73213 LDB: =============== DONE WITH MIGRATION ================ 73213 Info: useSync: 1 useProxySync: 0 PRESSURE: 49353000 -301.431 38.0957 49.4166 38.0957 216.333 -19.1329 49.4166 -19.1329 -788.972 GPRESSURE: 49353000 -248.987 -85.0802 -98.6424 120.696 185.916 -43.3072 27.62 -130.957 -736.428 PRESSAVG: 49353000 -86.721 -52.9263 31.1951 -52.9263 62.5777 -60.8386 31.1951 -60.8386 -11.8546 GPRESSAVG: 49353000 -86.3233 -53.0251 30.5845 -53.1338 61.3857 -62.7715 35.0451 -59.9992 -9.31467 TIMING: 49353000 CPU: 73215.2, 0.00884371/step Wall: 73215.2, 0.00884371/step, 1.58941 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49353000 1839.2005 10341.6232 6849.2585 86.5673 -67566.3123 -822.1443 0.0000 0.0000 21866.3031 -27405.5040 309.0038 -49271.8071 -27226.2234 308.8337 -291.3566 -266.4996 312389.3409 -11.9993 -11.4174 PRESSURE: 49353500 -677.678 -104.798 81.9914 -104.798 -44.5611 293.669 81.9914 293.669 -536.705 GPRESSURE: 49353500 -742.097 -115.042 210.558 -175.222 -13.8579 225.188 237.04 98.8122 -512.489 PRESSAVG: 49353500 -16.288 -6.39811 -63.7962 -6.39811 -35.5856 -34.2694 -63.7962 -34.2694 1.03915 GPRESSAVG: 49353500 -16.3325 -6.66989 -65.6823 -7.34807 -34.4652 -32.9183 -65.1383 -35.005 1.28635 TIMING: 49353500 CPU: 73219.6, 0.00884947/step Wall: 73219.6, 0.00884947/step, 1.58922 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49353500 1881.6836 10185.0614 6834.4068 71.9575 -67689.1945 -694.7459 0.0000 0.0000 21895.3689 -27515.4622 309.4145 -49410.8312 -27343.3745 308.4396 -419.6479 -422.8148 311743.1967 -16.9448 -16.5038 PRESSURE: 49354000 -128.948 214.553 -204.883 214.553 339.089 -123.958 -204.883 -123.958 443.819 GPRESSURE: 49354000 2.71405 112.949 -196.158 5.87125 340.731 -77.6498 -191.536 -147.802 394.399 PRESSAVG: 49354000 12.2012 -39.7913 45.6287 -39.7913 7.53269 -31.9708 45.6287 -31.9708 -11.833 GPRESSAVG: 49354000 12.5676 -38.0156 43.7959 -39.8274 8.56745 -29.9382 47.2575 -31.9117 -12.5014 TIMING: 49354000 CPU: 73224, 0.00881686/step Wall: 73224, 0.00881686/step, 1.58214 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49354000 1881.6117 10355.9175 6890.5470 76.0170 -67676.9175 -651.7859 0.0000 0.0000 21814.1265 -27310.4837 308.2664 -49124.6102 -27146.3598 308.8800 217.9869 245.9483 311325.9136 2.6337 2.8779 LDB: ============= START OF LOAD BALANCING ============== 73226.8 LDB: ============== END OF LOAD BALANCING =============== 73226.8 LDB: =============== DONE WITH MIGRATION ================ 73226.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73227.2 LDB: Largest compute 112 load 0.040565 is 13.5% of average load 0.299797 LDB: Average compute 0.011355 is 3.8% of average load 0.299797 LDB: TIME 73227.2 LOAD: AVG 0.299797 MAX 0.32035 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73227.2 LOAD: AVG 0.299797 MAX 0.32035 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73227.2 LOAD: AVG 0.299797 MAX 0.317109 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73227.2 LDB: =============== DONE WITH MIGRATION ================ 73227.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49354500 805.486 155.914 530.427 155.914 602.886 159.544 530.427 159.544 793.879 GPRESSURE: 49354500 863.069 210.527 410.28 240.512 743.826 103.625 427.825 139.973 747.055 PRESSAVG: 49354500 14.93 8.96793 36.9343 8.96793 11.4607 -16.8971 36.9343 -16.8971 -29.541 GPRESSAVG: 49354500 13.1929 8.31921 37.5852 11.0529 11.9283 -18.5193 36.4605 -14.2936 -28.6852 TIMING: 49354500 CPU: 73228.4, 0.00881438/step Wall: 73228.4, 0.00881438/step, 1.58047 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49354500 1782.7426 10259.7009 6842.1065 90.2286 -67981.1062 -397.1180 0.0000 0.0000 22053.2319 -27350.2138 311.6454 -49403.4456 -27167.1645 310.0838 734.0834 784.6500 310750.7370 -1.0501 -1.1880 WRITING COORDINATES TO DCD FILE AT STEP 49355000 WRITING COORDINATES TO RESTART FILE AT STEP 49355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49355000 466.111 -16.829 304.213 -16.829 519.225 -232.244 304.213 -232.244 872.423 GPRESSURE: 49355000 545.458 -38.7685 312.743 53.7315 399.207 -240.863 119.535 -128.094 821.644 PRESSAVG: 49355000 -28.5859 21.9391 -5.00019 21.9391 49.9283 -31.6062 -5.00019 -31.6062 0.784438 GPRESSAVG: 49355000 -26.8997 23.4315 -4.22848 21.9608 48.2181 -32.5137 -4.15586 -30.9729 -1.84788 TIMING: 49355000 CPU: 73232.9, 0.00898842/step Wall: 73232.9, 0.00898842/step, 1.61042 hours remaining, 3769.523438 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: 49355000 1852.5228 10423.4360 6842.1401 71.0235 -67617.5230 -700.0199 0.0000 0.0000 22110.6186 -27017.8019 312.4563 -49128.4205 -26849.0444 310.7695 619.2529 588.7696 310776.9367 7.3756 6.4902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49355000 PRESSURE: 49355500 602.918 8.25304 -106.707 8.25304 293.651 -255.483 -106.707 -255.483 543.478 GPRESSURE: 49355500 549.141 37.3878 -136.522 -186.415 410.388 -173.72 -113.262 -135.728 513.006 PRESSAVG: 49355500 -12.5191 37.4568 -50.2969 37.4568 43.4962 -60.9343 -50.2969 -60.9343 3.2546 GPRESSAVG: 49355500 -12.078 37.9532 -51.77 38.106 40.9686 -59.4944 -47.9112 -61.9956 5.14292 TIMING: 49355500 CPU: 73237.3, 0.00882301/step Wall: 73237.3, 0.00882301/step, 1.57956 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49355500 1832.8777 10522.3861 6809.4908 91.2748 -67922.7449 -435.0361 0.0000 0.0000 21974.9374 -27126.8142 310.5389 -49101.7517 -26962.7205 311.9828 480.0158 490.8450 309592.2024 11.4105 11.3445 LDB: ============= START OF LOAD BALANCING ============== 73241 LDB: ============== END OF LOAD BALANCING =============== 73241 LDB: =============== DONE WITH MIGRATION ================ 73241 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73241.4 LDB: Largest compute 123 load 0.038879 is 13.0% of average load 0.299794 LDB: Average compute 0.011362 is 3.8% of average load 0.299794 LDB: TIME 73241.4 LOAD: AVG 0.299794 MAX 0.3189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73241.4 LOAD: AVG 0.299794 MAX 0.3189 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73241.4 LOAD: AVG 0.299794 MAX 0.317734 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73241.4 LDB: =============== DONE WITH MIGRATION ================ 73241.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49356000 1.00668 -2.94517 -33.6234 -2.94517 4.91307 83.2583 -33.6234 83.2583 270.023 GPRESSURE: 49356000 -29.0795 64.5556 -43.6674 16.6187 -26.1972 32.831 61.501 309.537 340.357 PRESSAVG: 49356000 -67.2914 29.2121 -30.1386 29.2121 2.26417 -32.7344 -30.1386 -32.7344 16.9543 GPRESSAVG: 49356000 -67.7852 32.3621 -30.4859 30.7172 1.73497 -33.111 -28.9066 -34.1916 16.6761 TIMING: 49356000 CPU: 73241.7, 0.00881848/step Wall: 73241.7, 0.00881848/step, 1.57753 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49356000 1849.7194 10322.6129 6858.7703 87.7357 -67577.1737 -600.1237 0.0000 0.0000 21900.5337 -27157.9254 309.4875 -49058.4591 -26999.1160 311.4294 91.9811 95.0268 311384.2480 -16.0243 -16.4580 PRESSURE: 49356500 155.253 -61.4934 266.517 -61.4934 92.6417 -66.6616 266.517 -66.6616 394.283 GPRESSURE: 49356500 303.565 -205.596 310.195 -191.322 91.2963 0.241046 50.8842 -39.8832 218.326 PRESSAVG: 49356500 -38.576 11.1958 -35.7896 11.1958 22.1939 -34.7611 -35.7896 -34.7611 1.94012 GPRESSAVG: 49356500 -39.7078 10.0739 -35.8953 10.1496 23.1612 -35.964 -35.0594 -35.24 0.437857 TIMING: 49356500 CPU: 73246.1, 0.00880297/step Wall: 73246.1, 0.00880297/step, 1.57353 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49356500 1833.4661 10345.0818 6924.4885 97.7445 -67582.1769 -717.8748 0.0000 0.0000 21752.1758 -27347.0952 307.3910 -49099.2710 -27184.3589 310.4519 214.0593 204.3957 310698.6172 -4.8140 -5.3696 PRESSURE: 49357000 267.369 488.936 -5.50076 488.936 40.0802 56.6994 -5.50076 56.6994 0.443473 GPRESSURE: 49357000 229.007 516.717 -88.7963 336.002 19.308 169.818 77.7718 -98.5804 80.2982 PRESSAVG: 49357000 59.8753 -3.87817 14.43 -3.87817 -65.3489 -42.3245 14.43 -42.3245 7.02096 GPRESSAVG: 49357000 57.7474 -0.959265 14.4215 -8.06783 -65.9837 -41.954 15.1335 -46.1773 9.17285 TIMING: 49357000 CPU: 73250.5, 0.00885612/step Wall: 73250.5, 0.00885612/step, 1.5818 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49357000 1805.0035 10302.1181 6812.9103 86.8176 -67464.7986 -649.2147 0.0000 0.0000 21916.7795 -27190.3843 309.7171 -49107.1638 -27015.2324 310.0091 102.6308 109.5376 311821.4542 0.5158 0.3122 LDB: ============= START OF LOAD BALANCING ============== 73255.1 LDB: ============== END OF LOAD BALANCING =============== 73255.1 LDB: =============== DONE WITH MIGRATION ================ 73255.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73255.5 LDB: Largest compute 123 load 0.039037 is 13.1% of average load 0.298983 LDB: Average compute 0.011345 is 3.8% of average load 0.298983 LDB: TIME 73255.5 LOAD: AVG 0.298983 MAX 0.319798 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73255.5 LOAD: AVG 0.298983 MAX 0.319798 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73255.5 LOAD: AVG 0.298983 MAX 0.316531 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73255.5 LDB: =============== DONE WITH MIGRATION ================ 73255.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49357500 74.0435 34.0403 -188.414 34.0403 484.042 -166.971 -188.414 -166.971 531.902 GPRESSURE: 49357500 246.253 3.0748 -168.287 -105.168 363.073 -0.683586 -2.07797 -157.267 516.05 PRESSAVG: 49357500 43.0741 100.86 1.67852 100.86 35.3876 3.10967 1.67852 3.10967 -18.0703 GPRESSAVG: 49357500 41.7909 99.1784 4.72957 102.273 35.094 2.56514 1.56327 3.32136 -20.081 TIMING: 49357500 CPU: 73255, 0.00888973/step Wall: 73255, 0.00888973/step, 1.58657 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49357500 1814.0489 10275.9491 6848.2054 78.8924 -68068.8052 -449.2006 0.0000 0.0000 21999.7025 -27501.2075 310.8889 -49500.9100 -27321.5273 309.4274 363.3290 375.1252 311245.0818 20.1305 18.9346 PRESSURE: 49358000 -52.5043 -475.999 31.9574 -475.999 -812.464 44.4909 31.9574 44.4909 70.9819 GPRESSURE: 49358000 -173.063 -470.475 177.084 -339.097 -655.503 26.7991 -247.304 -49.1667 83.2658 PRESSAVG: 49358000 -23.4899 9.19223 -18.0985 9.19223 -15.8487 -68.3997 -18.0985 -68.3997 -12.2145 GPRESSAVG: 49358000 -24.1892 7.62228 -17.5995 10.7889 -12.6629 -68.3712 -17.1523 -69.8783 -12.9471 TIMING: 49358000 CPU: 73259.4, 0.00889458/step Wall: 73259.4, 0.00889458/step, 1.5862 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49358000 1909.1075 10311.0864 6858.3150 67.9919 -67903.1066 -525.3339 0.0000 0.0000 22040.7088 -27241.2309 311.4684 -49281.9397 -27064.0831 309.6447 -264.6620 -248.4332 311549.3543 -17.1843 -16.5998 PRESSURE: 49358500 -64.8576 353.898 -427.688 353.898 -185.025 210.213 -427.688 210.213 441.334 GPRESSURE: 49358500 34.5472 387.844 -313.064 162.34 -131.737 222.273 -443.794 188.472 401.852 PRESSAVG: 49358500 16.6636 62.3471 19.4159 62.3471 -68.4836 -24.0883 19.4159 -24.0883 -7.94211 GPRESSAVG: 49358500 17.6688 60.8207 19.0058 63.0066 -68.7647 -23.9259 17.3297 -22.729 -7.68466 TIMING: 49358500 CPU: 73263.9, 0.00890773/step Wall: 73263.9, 0.00890773/step, 1.58731 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49358500 1892.6259 10392.4088 6895.2705 85.4045 -67909.0298 -457.3065 0.0000 0.0000 21958.1403 -27142.4864 310.3016 -49100.6266 -26972.0796 310.7805 63.8174 101.5541 311393.0975 -19.9207 -19.5935 LDB: ============= START OF LOAD BALANCING ============== 73269.4 LDB: ============== END OF LOAD BALANCING =============== 73269.4 LDB: =============== DONE WITH MIGRATION ================ 73269.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73269.7 LDB: Largest compute 109 load 0.039019 is 13.0% of average load 0.300048 LDB: Average compute 0.011379 is 3.8% of average load 0.300048 LDB: TIME 73269.7 LOAD: AVG 0.300048 MAX 0.322679 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73269.7 LOAD: AVG 0.300048 MAX 0.322679 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73269.7 LOAD: AVG 0.300048 MAX 0.317569 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73269.7 LDB: =============== DONE WITH MIGRATION ================ 73269.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49359000 392.141 -98.9893 -35.8447 -98.9893 -228.742 -241.433 -35.8447 -241.433 148.876 GPRESSURE: 49359000 347.432 -234.189 -51.949 15.8543 -179.072 -116.417 -14.7072 -91.8799 220.544 PRESSAVG: 49359000 -40.9906 27.0536 16.7223 27.0536 -1.62143 -40.0742 16.7223 -40.0742 -34.9027 GPRESSAVG: 49359000 -39.3931 26.7091 16.145 27.1505 -1.6025 -38.2876 14.9586 -38.7968 -33.5045 TIMING: 49359000 CPU: 73268.3, 0.00884903/step Wall: 73268.3, 0.00884903/step, 1.57562 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49359000 1853.0804 10435.1938 6916.2046 82.7381 -67882.9198 -591.1698 0.0000 0.0000 22004.1695 -27182.7033 310.9520 -49186.8728 -27014.1376 311.2437 104.0915 129.6347 310892.5479 -25.8382 -24.8334 PRESSURE: 49359500 -515.471 110.101 201.38 110.101 284.299 239.311 201.38 239.311 272.251 GPRESSURE: 49359500 -422.178 110.375 159.086 315.922 262.322 62.9414 212.26 22.9608 204.077 PRESSAVG: 49359500 33.3644 -3.79613 43.5742 -3.79613 38.2275 -35.0416 43.5742 -35.0416 37.6863 GPRESSAVG: 49359500 32.9661 -4.04705 41.1121 -2.08653 38.7361 -37.4829 44.9206 -36.7109 37.3219 TIMING: 49359500 CPU: 73272.7, 0.00884327/step Wall: 73272.7, 0.00884327/step, 1.57337 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49359500 1847.6396 10330.6101 6929.6896 82.8694 -67890.1992 -701.7054 0.0000 0.0000 21987.3154 -27413.7806 310.7139 -49401.0960 -27233.2444 311.2291 13.6928 14.7403 309675.9949 36.4261 36.3414 WRITING COORDINATES TO DCD FILE AT STEP 49360000 WRITING COORDINATES TO RESTART FILE AT STEP 49360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49360000 132.759 -159.459 186.738 -159.459 100.539 176.799 186.738 176.799 734.732 GPRESSURE: 49360000 231.323 -112.207 83.142 -24.1358 212.09 252.316 373.919 183.591 578.944 PRESSAVG: 49360000 -47.0758 47.622 -3.32835 47.622 68.3211 -54.3602 -3.32835 -54.3602 12.2854 GPRESSAVG: 49360000 -46.1948 47.3198 -2.70385 46.8552 67.7576 -53.7307 -3.87362 -52.8717 13.0154 TIMING: 49360000 CPU: 73277.2, 0.00894032/step Wall: 73277.2, 0.00894032/step, 1.58939 hours remaining, 3769.523438 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: 49360000 1869.5786 10384.8360 6891.1733 85.3611 -68066.5776 -553.5187 0.0000 0.0000 21803.2969 -27585.8505 308.1134 -49389.1474 -27403.8584 308.8179 322.6768 340.7856 310996.0937 11.1769 11.5261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49360000 PRESSURE: 49360500 -180.075 -81.9863 185.854 -81.9863 92.9835 -385.323 185.854 -385.323 -33.1237 GPRESSURE: 49360500 -41.0962 -62.0364 79.5737 -45.2662 -18.5906 -458.216 89.7625 -355.035 -71.7305 PRESSAVG: 49360500 -0.0262521 54.1964 21.3635 54.1964 1.74748 -61.6282 21.3635 -61.6282 -16.7605 GPRESSAVG: 49360500 -0.168895 55.2177 20.9338 54.1531 3.06683 -62.7103 18.9726 -65.6166 -17.6415 TIMING: 49360500 CPU: 73281.7, 0.00888588/step Wall: 73281.7, 0.00888588/step, 1.57848 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49360500 1868.4435 10412.2676 6840.7703 71.6135 -67884.3070 -627.3039 0.0000 0.0000 21832.4499 -27486.0661 308.5254 -49318.5160 -27319.3212 308.9056 -40.0716 -43.8058 310430.6422 -5.0131 -4.9145 LDB: ============= START OF LOAD BALANCING ============== 73283.6 LDB: ============== END OF LOAD BALANCING =============== 73283.6 LDB: =============== DONE WITH MIGRATION ================ 73283.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73284 LDB: Largest compute 2481 load 0.041559 is 13.9% of average load 0.299584 LDB: Average compute 0.011370 is 3.8% of average load 0.299584 LDB: TIME 73284 LOAD: AVG 0.299584 MAX 0.322788 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73284 LOAD: AVG 0.299584 MAX 0.322788 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73284 LOAD: AVG 0.299584 MAX 0.31679 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73284 LDB: =============== DONE WITH MIGRATION ================ 73284 Info: useSync: 1 useProxySync: 0 PRESSURE: 49361000 591.974 -6.39869 53.9526 -6.39869 208.105 -357.65 53.9526 -357.65 145.749 GPRESSURE: 49361000 518.884 -35.2747 -131.694 -41.1133 147.493 -211.942 109.022 -185.904 306.771 PRESSAVG: 49361000 -78.2146 79.7772 29.6064 79.7772 20.8057 -80.7729 29.6064 -80.7729 5.95188 GPRESSAVG: 49361000 -75.9022 80.9684 29.2768 82.5287 20.3175 -80.4082 31.7292 -79.9779 3.45626 TIMING: 49361000 CPU: 73286.1, 0.00888337/step Wall: 73286.1, 0.00888337/step, 1.5768 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49361000 1843.9137 10365.5474 6860.5014 89.5239 -68080.3318 -449.5951 0.0000 0.0000 21756.4088 -27614.0317 307.4508 -49370.4405 -27450.9753 307.9784 315.2762 324.3826 310040.6256 -17.1523 -17.3761 PRESSURE: 49361500 -404.335 21.9534 218.138 21.9534 521.119 -0.895372 218.138 -0.895372 343.96 GPRESSURE: 49361500 -300.852 -18.6697 232.879 82.321 506.693 86.3369 227.615 -25.4702 329.549 PRESSAVG: 49361500 -6.95047 26.1417 16.1494 26.1417 9.38039 -70.1504 16.1494 -70.1504 21.4008 GPRESSAVG: 49361500 -8.68728 24.9399 16.6906 25.1006 10.2156 -69.8344 15.6193 -69.1344 22.1844 TIMING: 49361500 CPU: 73290.5, 0.00880523/step Wall: 73290.5, 0.00880523/step, 1.5617 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49361500 1805.8195 10373.7982 6863.5394 82.9594 -67928.2627 -529.2700 0.0000 0.0000 21977.8506 -27353.5656 310.5801 -49331.4162 -27169.4383 309.8834 153.5815 178.4635 311197.7532 7.9436 7.9042 PRESSURE: 49362000 -246.27 -12.3779 -165.85 -12.3779 -574.337 -203.988 -165.85 -203.988 -318.156 GPRESSURE: 49362000 -168.19 93.6791 -256.437 -4.51848 -466.11 -111.508 -167.722 -97.5081 -380.02 PRESSAVG: 49362000 -45.9703 28.3857 -44.5442 28.3857 29.2026 -24.5917 -44.5442 -24.5917 -47.0738 GPRESSAVG: 49362000 -46.0385 26.7212 -42.0754 28.9663 28.7809 -24.123 -47.3234 -21.9197 -46.1376 TIMING: 49362000 CPU: 73294.9, 0.00886158/step Wall: 73294.9, 0.00886158/step, 1.57047 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49362000 1860.7883 10397.6307 6875.2081 70.3512 -67769.1255 -782.9557 0.0000 0.0000 21804.4806 -27543.6223 308.1301 -49348.1029 -27371.8095 309.6176 -379.5876 -338.1067 312107.4463 -21.2805 -21.1317 LDB: ============= START OF LOAD BALANCING ============== 73297.8 LDB: ============== END OF LOAD BALANCING =============== 73297.8 LDB: =============== DONE WITH MIGRATION ================ 73297.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73298.1 LDB: Largest compute 2567 load 0.039062 is 13.0% of average load 0.299865 LDB: Average compute 0.011355 is 3.8% of average load 0.299865 LDB: TIME 73298.1 LOAD: AVG 0.299865 MAX 0.321493 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73298.1 LOAD: AVG 0.299865 MAX 0.321493 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73298.1 LOAD: AVG 0.299865 MAX 0.317225 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73298.1 LDB: =============== DONE WITH MIGRATION ================ 73298.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49362500 -269.269 253.486 -15.2456 253.486 208.969 179.979 -15.2456 179.979 364.814 GPRESSURE: 49362500 -189.016 233.908 -144.178 95.7128 305.838 177.423 -94.4565 280.2 228.758 PRESSAVG: 49362500 -45.1154 43.3749 -0.509842 43.3749 37.7337 -29.1328 -0.509842 -29.1328 20.6731 GPRESSAVG: 49362500 -45.3578 44.1057 -1.40311 44.0501 37.3281 -29.2393 -1.77163 -30.6649 17.6127 TIMING: 49362500 CPU: 73299.4, 0.00890188/step Wall: 73299.4, 0.00890188/step, 1.57638 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49362500 1858.3535 10358.6532 6891.6626 90.9365 -67994.4269 -612.3695 0.0000 0.0000 21826.4760 -27580.7146 308.4410 -49407.1906 -27403.3581 309.1114 101.5048 115.1932 310807.2186 4.4305 3.1943 PRESSURE: 49363000 799.862 55.5541 -89.3932 55.5541 152.195 -14.7945 -89.3932 -14.7945 477.421 GPRESSURE: 49363000 774.942 244.015 -202.688 -52.8074 254.571 -78.8796 -70.3708 105.179 405.893 PRESSAVG: 49363000 -25.6847 17.5876 -25.8261 17.5876 38.1215 -37.111 -25.8261 -37.111 12.0623 GPRESSAVG: 49363000 -26.6927 17.6334 -26.7711 15.945 38.1362 -35.6904 -25.1703 -36.9758 12.5934 TIMING: 49363000 CPU: 73303.8, 0.0087892/step Wall: 73303.8, 0.0087892/step, 1.5552 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49363000 1871.4987 10531.5009 6880.3426 74.6641 -68104.2328 -525.8808 0.0000 0.0000 22023.0418 -27249.0655 311.2187 -49272.1074 -27078.1624 309.6182 476.4930 478.4683 309296.6513 8.1664 8.0123 PRESSURE: 49363500 251.254 193.834 -83.1104 193.834 342.518 -46.999 -83.1104 -46.999 462.496 GPRESSURE: 49363500 274.175 105.097 -253.733 161.659 441.735 -129.186 -43.0764 -232.981 397.234 PRESSAVG: 49363500 44.1229 -0.23193 19.6238 -0.23193 -0.299653 -75.8717 19.6238 -75.8717 22.6581 GPRESSAVG: 49363500 46.5268 -0.991129 20.646 0.569249 -0.0225673 -77.1827 18.8843 -77.4876 20.3275 TIMING: 49363500 CPU: 73308.2, 0.00877892/step Wall: 73308.2, 0.00877892/step, 1.55216 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49363500 1912.0689 10450.3767 6910.1217 84.7200 -68388.8907 -328.2738 0.0000 0.0000 21914.8250 -27445.0521 309.6895 -49359.8771 -27272.2447 309.7045 352.0894 371.0481 309320.4654 22.1604 22.2773 LDB: ============= START OF LOAD BALANCING ============== 73311.8 LDB: ============== END OF LOAD BALANCING =============== 73311.8 LDB: =============== DONE WITH MIGRATION ================ 73311.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73312.2 LDB: Largest compute 2560 load 0.038860 is 12.9% of average load 0.300650 LDB: Average compute 0.011393 is 3.8% of average load 0.300650 LDB: TIME 73312.2 LOAD: AVG 0.30065 MAX 0.323111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73312.2 LOAD: AVG 0.30065 MAX 0.323111 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73312.2 LOAD: AVG 0.30065 MAX 0.315713 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73312.2 LDB: =============== DONE WITH MIGRATION ================ 73312.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49364000 225.34 -203.225 -134.42 -203.225 208.12 99.7575 -134.42 99.7575 -124.776 GPRESSURE: 49364000 218.083 -137.897 -129.12 -0.702877 279.815 174.993 -261.418 -103.489 -110.725 PRESSAVG: 49364000 40.3976 -61.1573 26.6521 -61.1573 -1.57549 -45.7423 26.6521 -45.7423 -28.2487 GPRESSAVG: 49364000 40.7066 -61.5182 26.1776 -59.8486 -0.625922 -46.165 26.4939 -45.8301 -28.0191 TIMING: 49364000 CPU: 73312.6, 0.00878094/step Wall: 73312.6, 0.00878094/step, 1.5513 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49364000 1851.6401 10298.1573 6835.7093 86.1685 -68058.0836 -563.4555 0.0000 0.0000 22053.3985 -27496.4655 311.6477 -49549.8640 -27330.6840 309.4714 102.8946 129.0577 309535.9533 3.5245 4.0205 PRESSURE: 49364500 -538.146 47.8956 180.466 47.8956 -55.0916 118.432 180.466 118.432 110.834 GPRESSURE: 49364500 -492.453 -23.9281 253.85 30.1626 -73.904 188.302 61.4463 -136.939 78.6036 PRESSAVG: 49364500 -17.6339 -35.9296 39.4885 -35.9296 -14.3061 -8.51646 39.4885 -8.51646 -6.38791 GPRESSAVG: 49364500 -18.9602 -36.1307 37.6944 -36.7025 -12.1627 -5.99502 37.7978 -9.46959 -5.93365 TIMING: 49364500 CPU: 73316.9, 0.00879363/step Wall: 73316.9, 0.00879363/step, 1.55232 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49364500 1895.3912 10329.5081 6890.8216 84.8413 -68060.8710 -543.5713 0.0000 0.0000 22071.7905 -27332.0894 311.9076 -49403.8799 -27158.5677 310.5017 -160.8012 -162.5846 308491.9039 -12.7760 -12.3522 WRITING COORDINATES TO DCD FILE AT STEP 49365000 WRITING COORDINATES TO RESTART FILE AT STEP 49365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49365000 -179.013 -31.3846 46.8578 -31.3846 148.752 -137.946 46.8578 -137.946 -331.289 GPRESSURE: 49365000 -173.648 -160.021 -3.53434 -50.6837 132.954 -120.67 71.9086 -23.9433 -224.741 PRESSAVG: 49365000 -86.467 -15.6999 -5.15243 -15.6999 61.3991 -1.28962 -5.15243 -1.28962 -3.16814 GPRESSAVG: 49365000 -85.1972 -16.3474 -4.78923 -15.393 60.9507 -2.87592 -1.8172 -1.00806 -2.21895 TIMING: 49365000 CPU: 73321.5, 0.00900446/step Wall: 73321.5, 0.00900446/step, 1.58829 hours remaining, 3769.523438 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: 49365000 1910.8387 10414.0824 6854.5911 80.9458 -67802.1377 -719.4955 0.0000 0.0000 21963.3671 -27297.8080 310.3754 -49261.1751 -27128.5062 311.0434 -120.5165 -88.4782 309647.3591 -9.4120 -8.8218 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49365000 LDB: ============= START OF LOAD BALANCING ============== 73326.1 LDB: ============== END OF LOAD BALANCING =============== 73326.1 LDB: =============== DONE WITH MIGRATION ================ 73326.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73326.4 LDB: Largest compute 118 load 0.039275 is 13.1% of average load 0.300244 LDB: Average compute 0.011400 is 3.8% of average load 0.300244 LDB: TIME 73326.4 LOAD: AVG 0.300244 MAX 0.3232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73326.4 LOAD: AVG 0.300244 MAX 0.3232 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73326.4 LOAD: AVG 0.300244 MAX 0.317902 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73326.4 LDB: =============== DONE WITH MIGRATION ================ 73326.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49365500 -46.5383 -257.983 -101.087 -257.983 -78.9123 -97.7286 -101.087 -97.7286 -104.987 GPRESSURE: 49365500 -13.2473 -310.362 -67.2334 -403.371 -48.0522 -126.296 -194.875 -109.251 -107.987 PRESSAVG: 49365500 -29.3327 25.1665 17.9349 25.1665 32.8157 9.30229 17.9349 9.30229 -4.95406 GPRESSAVG: 49365500 -27 25.7869 15.7582 25.0879 33.4906 8.33332 14.7079 11.1315 -4.49964 TIMING: 49365500 CPU: 73325.9, 0.00891239/step Wall: 73325.9, 0.00891239/step, 1.57081 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49365500 1860.7278 10442.9007 6877.9198 96.8923 -67695.8383 -747.4331 0.0000 0.0000 21946.0612 -27218.7696 310.1309 -49164.8308 -27052.8179 310.8208 -76.8124 -56.4288 310242.2373 -0.4903 0.6636 PRESSURE: 49366000 236.64 13.8436 259.003 13.8436 178.206 291.655 259.003 291.655 182.002 GPRESSURE: 49366000 260.308 87.148 131.37 99.7947 197.372 380.179 114.374 229.014 263.429 PRESSAVG: 49366000 -35.0475 9.53852 13.8215 9.53852 35.7205 8.55239 13.8215 8.55239 6.24147 GPRESSAVG: 49366000 -37.0373 7.48829 12.9717 7.9697 38.5763 9.6994 13.5069 10.3838 8.54732 TIMING: 49366000 CPU: 73330.3, 0.00885588/step Wall: 73330.3, 0.00885589/step, 1.55962 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49366000 1840.1655 10383.8286 6822.6216 83.2222 -67793.6309 -582.8884 0.0000 0.0000 22073.8723 -27172.8091 311.9370 -49246.6814 -26992.6485 310.6987 198.9494 240.3693 310156.2939 2.3048 3.3621 PRESSURE: 49366500 199.189 -201.764 -329.054 -201.764 -138.866 -694.242 -329.054 -694.242 235.487 GPRESSURE: 49366500 323.002 -159.378 -229.285 -108.588 -247.779 -632.33 -358.964 -193.51 281.102 PRESSAVG: 49366500 -33.2673 37.5797 -17.5762 37.5797 -1.86183 -6.3068 -17.5762 -6.3068 31.3283 GPRESSAVG: 49366500 -31.9651 38.0004 -16.8442 39.7203 -0.697784 -6.58815 -19.0773 -4.40779 30.3419 TIMING: 49366500 CPU: 73334.8, 0.00883172/step Wall: 73334.8, 0.00883172/step, 1.55414 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49366500 1874.2297 10334.7356 6817.7096 81.2500 -67727.3771 -719.6004 0.0000 0.0000 22104.8626 -27234.1899 312.3750 -49339.0526 -27057.8100 311.0533 98.6034 118.7749 310415.6524 -1.2670 -0.7737 LDB: ============= START OF LOAD BALANCING ============== 73340.2 LDB: ============== END OF LOAD BALANCING =============== 73340.2 LDB: =============== DONE WITH MIGRATION ================ 73340.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73340.6 LDB: Largest compute 2547 load 0.038160 is 12.7% of average load 0.299477 LDB: Average compute 0.011358 is 3.8% of average load 0.299477 LDB: TIME 73340.6 LOAD: AVG 0.299477 MAX 0.326577 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73340.6 LOAD: AVG 0.299477 MAX 0.326577 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73340.6 LOAD: AVG 0.299477 MAX 0.315851 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73340.6 LDB: =============== DONE WITH MIGRATION ================ 73340.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49367000 -3.09977 -220.535 -31.3641 -220.535 -61.4401 -331.163 -31.3641 -331.163 346.076 GPRESSURE: 49367000 45.3812 -295.451 -180.149 -181.301 36.5622 -236.829 161.965 -420.547 254.56 PRESSAVG: 49367000 -19.1041 14.6008 -53.8559 14.6008 60.4577 -9.9779 -53.8559 -9.9779 -2.56016 GPRESSAVG: 49367000 -19.682 14.2164 -53.3661 14.908 61.102 -11.1978 -49.9177 -11.8094 -1.53195 TIMING: 49367000 CPU: 73339.2, 0.00884685/step Wall: 73339.2, 0.00884685/step, 1.55557 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49367000 1876.7559 10257.1253 6888.7823 81.9020 -67590.3360 -696.0300 0.0000 0.0000 21808.1398 -27373.6606 308.1818 -49181.8005 -27199.1403 309.9884 93.8453 112.1679 310985.6859 12.9312 13.2960 PRESSURE: 49367500 13.917 460.7 -387.663 460.7 113.596 -147.098 -387.663 -147.098 294.547 GPRESSURE: 49367500 17.6509 326.08 -327.639 352.873 276.733 -292.475 -257.469 -100.696 147.494 PRESSAVG: 49367500 -55.4904 -3.9297 -11.8638 -3.9297 55.1117 -17.5318 -11.8638 -17.5318 -30.1864 GPRESSAVG: 49367500 -57.4631 -4.88476 -11.7273 -4.87524 53.5622 -16.5195 -12.5606 -17.1111 -28.5159 TIMING: 49367500 CPU: 73343.6, 0.00880497/step Wall: 73343.6, 0.00880497/step, 1.54698 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49367500 1901.2981 10326.6089 6838.5530 87.8662 -67650.3605 -684.3527 0.0000 0.0000 22072.8944 -27107.4926 311.9232 -49180.3870 -26921.2695 310.8988 140.6867 147.2925 309608.2995 -10.1884 -10.8056 PRESSURE: 49368000 -165.352 -20.6307 -85.0096 -20.6307 201.049 -219.598 -85.0096 -219.598 944.255 GPRESSURE: 49368000 -114.916 59.1587 -230.988 95.4222 305.26 -76.3363 54.5437 -300.063 871.507 PRESSAVG: 49368000 -88.1077 77.522 12.7118 77.522 90.0659 36.0209 12.7118 36.0209 14.5991 GPRESSAVG: 49368000 -88.7479 75.855 12.9549 77.9689 91.8417 35.4566 11.1761 34.2831 13.0642 TIMING: 49368000 CPU: 73348, 0.00886424/step Wall: 73348, 0.00886424/step, 1.55617 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49368000 1843.2276 10486.8650 6837.1754 74.6811 -67868.1521 -584.3283 0.0000 0.0000 22099.5942 -27110.9372 312.3005 -49210.5314 -26935.4038 310.5786 326.6504 353.9501 310977.5024 5.5191 5.3860 PRESSURE: 49368500 200.501 -259.532 74.8787 -259.532 430.886 -117.933 74.8787 -117.933 -715.958 GPRESSURE: 49368500 200.469 -138.053 65.1637 -394.779 401.337 -19.343 -40.0172 -90.8924 -588.534 PRESSAVG: 49368500 -31.8953 31.1708 -15.7666 31.1708 60.0009 -24.1467 -15.7666 -24.1467 21.8052 GPRESSAVG: 49368500 -32.3214 30.5432 -15.2111 30.3794 60.0017 -24.7175 -17.1444 -25.3362 21.4295 TIMING: 49368500 CPU: 73352.4, 0.00878093/step Wall: 73352.4, 0.00878093/step, 1.54032 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49368500 1877.7103 10358.2610 6836.8545 84.2239 -67848.3326 -646.2308 0.0000 0.0000 21948.1228 -27389.3910 310.1600 -49337.5138 -27223.6997 309.7688 -28.1904 4.4236 309470.1114 16.6369 16.3699 LDB: ============= START OF LOAD BALANCING ============== 73354.3 LDB: ============== END OF LOAD BALANCING =============== 73354.3 LDB: =============== DONE WITH MIGRATION ================ 73354.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73354.7 LDB: Largest compute 2539 load 0.039143 is 13.0% of average load 0.300859 LDB: Average compute 0.011386 is 3.8% of average load 0.300859 LDB: TIME 73354.7 LOAD: AVG 0.300859 MAX 0.333878 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73354.7 LOAD: AVG 0.300859 MAX 0.333878 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73354.7 LOAD: AVG 0.300859 MAX 0.318799 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73354.7 LDB: =============== DONE WITH MIGRATION ================ 73354.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49369000 185.651 36.9263 34.8679 36.9263 296.736 -49.9414 34.8679 -49.9414 8.13712 GPRESSURE: 49369000 176.529 -10.1447 144.382 191.722 347.729 -32.664 72.7913 -66.0375 -24.6055 PRESSAVG: 49369000 -61.8984 -23.6628 11.4361 -23.6628 60.5448 -62.925 11.4361 -62.925 -10.5686 GPRESSAVG: 49369000 -60.9051 -24.0277 10.0639 -23.5675 60.148 -62.0706 11.9202 -63.815 -9.55139 TIMING: 49369000 CPU: 73356.8, 0.00881797/step Wall: 73356.8, 0.00881797/step, 1.54559 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49369000 1858.9368 10406.6883 6872.6371 75.6782 -68156.3413 -514.6000 0.0000 0.0000 21705.6968 -27751.3040 306.7342 -49457.0008 -27588.1655 308.2470 163.5080 166.5509 310089.6509 -3.9741 -3.4362 PRESSURE: 49369500 53.5186 92.4914 303.076 92.4914 -336.738 -225.8 303.076 -225.8 608.194 GPRESSURE: 49369500 37.5183 14.0164 219.471 144.893 -319.028 -285.842 165.591 -167.973 655.343 PRESSAVG: 49369500 -76.1004 54.1504 -21.1393 54.1504 8.32872 -5.32062 -21.1393 -5.32062 -24.63 GPRESSAVG: 49369500 -76.3635 55.8116 -18.285 55.6201 8.26066 -4.90131 -21.9039 -6.92553 -22.9526 TIMING: 49369500 CPU: 73361.2, 0.00886994/step Wall: 73361.2, 0.00886994/step, 1.55347 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49369500 1874.7442 10258.1772 6899.6659 83.4610 -67606.1124 -742.1527 0.0000 0.0000 21898.5883 -27333.6285 309.4600 -49232.2168 -27149.2062 308.2691 108.3250 124.6110 310581.5546 -30.8006 -30.3518 WRITING COORDINATES TO DCD FILE AT STEP 49370000 WRITING COORDINATES TO RESTART FILE AT STEP 49370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49370000 108.726 130.658 127.015 130.658 -48.5747 -256.739 127.015 -256.739 -451.023 GPRESSURE: 49370000 127.253 182.62 150.745 -64.7558 -94.0618 -181.602 169.577 -155.629 -397.949 PRESSAVG: 49370000 -12.9503 40.9528 27.1857 40.9528 29.3864 -65.6423 27.1857 -65.6423 12.2531 GPRESSAVG: 49370000 -10.213 40.7034 26.9589 38.3679 30.0526 -64.7371 26.4406 -64.6367 12.3449 TIMING: 49370000 CPU: 73365.7, 0.0088587/step Wall: 73365.7, 0.0088587/step, 1.55027 hours remaining, 3769.523438 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: 49370000 1872.3101 10432.2359 6795.7083 74.8026 -67914.8854 -487.7314 0.0000 0.0000 21890.2038 -27337.3562 309.3415 -49227.5600 -27165.0589 309.7184 -130.2906 -121.5860 310526.1830 9.5631 10.7282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49370000 LDB: ============= START OF LOAD BALANCING ============== 73368.5 LDB: ============== END OF LOAD BALANCING =============== 73368.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73368.5 LDB: ============= START OF LOAD BALANCING ============== 73368.9 LDB: Largest compute 2547 load 0.039161 is 13.1% of average load 0.299811 LDB: Average compute 0.011343 is 3.8% of average load 0.299811 LDB: TIME 73368.9 LOAD: AVG 0.299811 MAX 0.328825 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73368.9 LOAD: AVG 0.299811 MAX 0.328825 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73368.9 LOAD: AVG 0.299811 MAX 0.317641 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73368.9 LDB: =============== DONE WITH MIGRATION ================ 73368.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49370500 198.829 125.712 -70.1825 125.712 -3.85649 428.952 -70.1825 428.952 -50.3338 GPRESSURE: 49370500 65.515 60.6638 45.1635 137.738 24.4063 473.252 -24.1619 252.702 65.6085 PRESSAVG: 49370500 -21.9637 62.0925 11.0907 62.0925 -40.3555 -1.6114 11.0907 -1.6114 -5.10341 GPRESSAVG: 49370500 -21.6173 61.8633 12.9808 62.5907 -39.2242 -1.92701 11.1427 -2.57375 -3.64828 TIMING: 49370500 CPU: 73370.1, 0.00893337/step Wall: 73370.1, 0.00893337/step, 1.5621 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49370500 1912.4367 10358.2131 6778.9080 78.2987 -67865.0761 -492.3968 0.0000 0.0000 21961.1973 -27268.4190 310.3448 -49229.6163 -27094.2352 309.7332 48.2130 51.8433 311918.9409 -22.4742 -21.4966 PRESSURE: 49371000 -678.033 -127.627 -7.93848 -127.627 -603.632 -35.2316 -7.93848 -35.2316 168.634 GPRESSURE: 49371000 -497.801 -37.4829 -133.187 -129.72 -657.434 9.89604 141.915 -317.475 102.443 PRESSAVG: 49371000 -22.8427 28.4917 37.553 28.4917 -66.3185 37.5812 37.553 37.5812 16.3337 GPRESSAVG: 49371000 -24.1743 29.7442 37.544 28.4237 -66.7235 37.0164 34.1991 37.8419 16.1241 TIMING: 49371000 CPU: 73374.6, 0.00893108/step Wall: 73374.6, 0.00893108/step, 1.56046 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49371000 1884.8921 10371.0169 6835.7602 81.2710 -67731.0956 -734.6989 0.0000 0.0000 22011.1260 -27281.7282 311.0503 -49292.8543 -27112.1729 310.9670 -371.0101 -350.9306 310703.2520 -24.2758 -24.9246 PRESSURE: 49371500 -461.781 161.722 50.5789 161.722 -1137.74 55.7721 50.5789 55.7721 -665.954 GPRESSURE: 49371500 -426.462 108.102 27.981 78.5194 -1010.58 70.2955 262.258 102.243 -690.492 PRESSAVG: 49371500 -19.0669 44.9055 10.2062 44.9055 10.1443 -68.5633 10.2062 -68.5633 14.6258 GPRESSAVG: 49371500 -19.2569 42.9375 9.66491 44.4177 10.3458 -69.4011 10.0157 -69.8242 15.0343 TIMING: 49371500 CPU: 73379, 0.00887283/step Wall: 73379, 0.00887283/step, 1.54905 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49371500 1868.5505 10359.5560 6853.6771 77.2802 -67745.7367 -664.6204 0.0000 0.0000 22048.9121 -27202.3812 311.5843 -49251.2933 -27028.3592 310.0187 -755.1597 -709.1794 311230.6726 1.9010 2.0411 LDB: ============= START OF LOAD BALANCING ============== 73382.7 LDB: ============== END OF LOAD BALANCING =============== 73382.7 LDB: =============== DONE WITH MIGRATION ================ 73382.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73383.1 LDB: Largest compute 280 load 0.038915 is 13.0% of average load 0.300269 LDB: Average compute 0.011349 is 3.8% of average load 0.300269 LDB: TIME 73383.1 LOAD: AVG 0.300269 MAX 0.320018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73383.1 LOAD: AVG 0.300269 MAX 0.320018 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73383.1 LOAD: AVG 0.300269 MAX 0.317882 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73383.1 LDB: =============== DONE WITH MIGRATION ================ 73383.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49372000 -562.19 -373.229 -127.63 -373.229 -202.89 210.616 -127.63 210.616 -408.397 GPRESSURE: 49372000 -653.18 -350.502 -43.6866 -323.833 -248.036 128.704 -8.60858 82.8348 -251.619 PRESSAVG: 49372000 40.031 0.27211 40.6046 0.27211 -21.5047 33.8029 40.6046 33.8029 -15.5287 GPRESSAVG: 49372000 41.2431 1.06061 43.4103 2.04003 -23.254 33.5863 40.6409 33.0059 -16.4528 TIMING: 49372000 CPU: 73383.4, 0.00881183/step Wall: 73383.4, 0.00881183/step, 1.53717 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49372000 1952.7943 10449.8069 6847.7551 81.7180 -67591.5352 -781.5908 0.0000 0.0000 21936.7544 -27104.2973 309.9994 -49041.0517 -26935.8185 310.1319 -391.1592 -384.2784 310966.0493 0.9992 0.5121 PRESSURE: 49372500 -93.1695 -54.6747 -160.316 -54.6747 -588.315 -76.5672 -160.316 -76.5672 -33.9801 GPRESSURE: 49372500 -203.118 -132.664 -232.083 -130.685 -518.565 -77.0944 -356.998 -284.182 40.5093 PRESSAVG: 49372500 -100.659 38.8467 -33.5122 38.8467 72.755 38.3855 -33.5122 38.3855 8.74062 GPRESSAVG: 49372500 -100.636 38.0726 -33.4006 36.875 73.1227 36.1193 -34.0542 38.9647 7.59468 TIMING: 49372500 CPU: 73387.9, 0.0088612/step Wall: 73387.9, 0.00886119/step, 1.54456 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49372500 1805.6884 10317.0724 6815.3123 93.3518 -67942.7999 -688.5824 0.0000 0.0000 22186.3562 -27413.6010 313.5266 -49599.9573 -27229.2301 310.2746 -238.4881 -227.0576 309286.0132 -6.3878 -6.6396 PRESSURE: 49373000 -258.556 255.627 350.769 255.627 -289.802 -565.924 350.769 -565.924 -234.416 GPRESSURE: 49373000 -157.245 258.791 444.71 120.479 -262.81 -279.753 368.478 -348.287 -356.936 PRESSAVG: 49373000 -0.533448 51.2272 17.9892 51.2272 12.1225 21.6198 17.9892 21.6198 -7.16986 GPRESSAVG: 49373000 -0.116774 49.4901 17.0124 51.0405 13.9829 22.7952 18.7494 22.8059 -8.21405 TIMING: 49373000 CPU: 73392.3, 0.00889252/step Wall: 73392.3, 0.00889252/step, 1.54878 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49373000 1875.1710 10373.0245 6840.0741 79.0484 -67736.3430 -759.4764 0.0000 0.0000 22027.6673 -27300.8341 311.2841 -49328.5015 -27129.3857 310.1095 -260.9245 -258.9969 310456.6112 1.4731 1.8840 LDB: ============= START OF LOAD BALANCING ============== 73397 LDB: ============== END OF LOAD BALANCING =============== 73397 LDB: =============== DONE WITH MIGRATION ================ 73397 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73397.3 LDB: Largest compute 2533 load 0.038157 is 12.7% of average load 0.300097 LDB: Average compute 0.011372 is 3.8% of average load 0.300097 LDB: TIME 73397.3 LOAD: AVG 0.300097 MAX 0.319299 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73397.3 LOAD: AVG 0.300097 MAX 0.319299 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73397.3 LOAD: AVG 0.300097 MAX 0.317684 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73397.3 LDB: =============== DONE WITH MIGRATION ================ 73397.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49373500 -430.663 -99.424 209.97 -99.424 183.304 -12.4472 209.97 -12.4472 87.3832 GPRESSURE: 49373500 -512.052 -97.4704 262.188 -103.285 206.61 -118.464 40.1152 75.207 260.669 PRESSAVG: 49373500 24.5804 15.4678 52.5444 15.4678 30.697 8.11499 52.5444 8.11499 11.6515 GPRESSAVG: 49373500 22.0002 15.0176 53.498 15.0157 31.8186 6.04875 52.0357 9.09202 13.4402 TIMING: 49373500 CPU: 73396.8, 0.00894695/step Wall: 73396.8, 0.00894695/step, 1.55702 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49373500 1824.4844 10315.9866 6846.9547 92.5116 -67421.0601 -757.4641 0.0000 0.0000 21696.1187 -27402.4683 306.5988 -49098.5869 -27238.6704 310.2035 -53.3254 -14.9243 310554.5746 22.3097 22.4197 PRESSURE: 49374000 -31.9903 316.933 294.92 316.933 54.314 69.7343 294.92 69.7343 -213.157 GPRESSURE: 49374000 -40.3546 184.09 175.79 437.082 122.808 89.7885 226.248 162.539 -208.067 PRESSAVG: 49374000 55.7699 33.3161 76.8086 33.3161 15.3179 17.4337 76.8086 17.4337 -4.19206 GPRESSAVG: 49374000 58.6455 33.6109 76.4074 31.9322 14.9048 19.7515 77.7162 16.3145 -3.57511 TIMING: 49374000 CPU: 73401.2, 0.00879812/step Wall: 73401.2, 0.00879812/step, 1.5299 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49374000 1887.1304 10337.0136 6852.4199 79.3646 -67559.9733 -877.4505 0.0000 0.0000 21970.3003 -27311.1950 310.4734 -49281.4953 -27144.2373 310.2516 -63.6112 -41.8713 309570.9640 22.2986 23.3251 PRESSURE: 49374500 -138.046 181.968 251.348 181.968 254.714 19.7469 251.348 19.7469 177.293 GPRESSURE: 49374500 -252.074 255.542 206.015 -93.7214 369.282 229.998 140.164 -173.076 200.706 PRESSAVG: 49374500 18.5129 32.7531 18.6041 32.7531 49.8958 -27.8732 18.6041 -27.8732 2.71109 GPRESSAVG: 49374500 18.394 33.7496 18.4823 35.1925 49.2546 -30.0045 17.142 -26.8729 2.23742 TIMING: 49374500 CPU: 73405.6, 0.00880558/step Wall: 73405.6, 0.00880558/step, 1.52997 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49374500 1836.1434 10301.8372 6837.5033 81.0779 -67548.4750 -714.5079 0.0000 0.0000 21882.2609 -27324.1603 309.2293 -49206.4212 -27155.1836 310.5517 97.9871 105.9713 310301.8734 23.7066 23.2953 LDB: ============= START OF LOAD BALANCING ============== 73411.1 LDB: ============== END OF LOAD BALANCING =============== 73411.1 LDB: =============== DONE WITH MIGRATION ================ 73411.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73411.4 LDB: Largest compute 2624 load 0.038685 is 12.9% of average load 0.300010 LDB: Average compute 0.011377 is 3.8% of average load 0.300010 LDB: TIME 73411.4 LOAD: AVG 0.30001 MAX 0.322424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73411.4 LOAD: AVG 0.30001 MAX 0.322424 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73411.4 LOAD: AVG 0.30001 MAX 0.316619 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73411.4 LDB: =============== DONE WITH MIGRATION ================ 73411.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49375000 WRITING COORDINATES TO RESTART FILE AT STEP 49375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49375000 311.818 50.0686 58.7026 50.0686 178.442 243.739 58.7026 243.739 162.032 GPRESSURE: 49375000 287.884 103.775 254.49 120.311 153.119 150.274 53.4119 266.881 258.232 PRESSAVG: 49375000 -61.0866 90.2786 -54.696 90.2786 18.7465 4.09477 -54.696 4.09477 17.2001 GPRESSAVG: 49375000 -62.4724 91.9025 -54.3327 92.1966 19.1094 3.86093 -54.1704 1.74039 18.3301 TIMING: 49375000 CPU: 73410, 0.00888997/step Wall: 73410, 0.00888997/step, 1.5434 hours remaining, 3769.523438 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: 49375000 1894.3666 10268.6810 6908.9251 90.2701 -67930.1696 -655.6643 0.0000 0.0000 22071.4326 -27352.1584 311.9026 -49423.5909 -27175.0771 310.3436 217.4305 233.0782 310629.0275 -8.3800 -8.3443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49375000 PRESSURE: 49375500 -187.825 -275.924 -181.762 -275.924 90.9139 517.53 -181.762 517.53 -962.931 GPRESSURE: 49375500 -44.4534 -161.819 -410.185 -318.988 -3.93897 412.432 -11.9656 460.393 -1000.84 PRESSAVG: 49375500 101.865 71.5611 3.43417 71.5611 -59.0417 0.648992 3.43417 0.648992 32.8922 GPRESSAVG: 49375500 100.859 71.2251 3.75544 71.8654 -59.1513 -0.303776 4.05577 -0.0292957 32.7493 TIMING: 49375500 CPU: 73414.5, 0.00883753/step Wall: 73414.5, 0.00883753/step, 1.53307 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49375500 1882.3026 10454.0376 6937.0307 80.9897 -67771.4666 -689.6004 0.0000 0.0000 22008.7094 -27097.9969 311.0162 -49106.7063 -26929.2217 310.8403 -353.2807 -349.7457 310629.2135 25.2385 24.8188 PRESSURE: 49376000 -81.9488 35.2165 143.376 35.2165 196.391 -45.7985 143.376 -45.7985 70.8328 GPRESSURE: 49376000 46.7861 95.3249 240.812 115.424 169.727 -189.431 153.701 175.029 53.2832 PRESSAVG: 49376000 88.8958 53.0789 -10.2136 53.0789 -63.8411 -41.2508 -10.2136 -41.2508 -5.63269 GPRESSAVG: 49376000 91.2515 52.5954 -8.03507 55.0615 -63.7644 -41.3878 -11.9713 -42.6594 -6.88446 TIMING: 49376000 CPU: 73418.9, 0.00887133/step Wall: 73418.9, 0.00887133/step, 1.5377 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49376000 1835.0153 10293.1596 6954.5067 91.0363 -67993.8713 -714.3649 0.0000 0.0000 21981.5669 -27552.9514 310.6326 -49534.5183 -27385.1346 309.8084 61.7583 89.9321 310308.0121 6.4740 6.8676 PRESSURE: 49376500 367.363 306.595 -203.623 306.595 -87.4402 32.3039 -203.623 32.3039 526.111 GPRESSURE: 49376500 274.618 151.428 -80.5819 511.657 11.3429 99.6232 170.138 -33.3673 568.31 PRESSAVG: 49376500 58.3724 64.9697 28.7071 64.9697 -85.7868 -22.5807 28.7071 -22.5807 15.5766 GPRESSAVG: 49376500 60.1666 61.6551 25.322 62.9455 -85.4896 -20.7898 28.6409 -20.7579 14.48 TIMING: 49376500 CPU: 73423.3, 0.00883309/step Wall: 73423.3, 0.00883309/step, 1.52984 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49376500 1851.8144 10342.2185 6885.6934 77.3451 -68033.4755 -482.0912 0.0000 0.0000 21883.6318 -27474.8634 309.2487 -49358.4953 -27309.1295 309.1549 268.6779 284.7571 310943.0147 -3.9459 -3.6143 LDB: ============= START OF LOAD BALANCING ============== 73425.3 LDB: ============== END OF LOAD BALANCING =============== 73425.3 LDB: =============== DONE WITH MIGRATION ================ 73425.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73425.6 LDB: Largest compute 109 load 0.039110 is 13.1% of average load 0.299218 LDB: Average compute 0.011339 is 3.8% of average load 0.299218 LDB: TIME 73425.6 LOAD: AVG 0.299218 MAX 0.32497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73425.6 LOAD: AVG 0.299218 MAX 0.32497 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73425.6 LOAD: AVG 0.299218 MAX 0.31585 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73425.6 LDB: =============== DONE WITH MIGRATION ================ 73425.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49377000 -118.965 138.884 -73.1324 138.884 25.2683 78.789 -73.1324 78.789 227.463 GPRESSURE: 49377000 -36.7853 123.242 -100.729 -55.3068 101.513 82.9295 -111.256 87.1049 168.595 PRESSAVG: 49377000 39.7234 -44.9398 18.2726 -44.9398 -61.6702 -24.0369 18.2726 -24.0369 6.8204 GPRESSAVG: 49377000 39.501 -42.4945 17.3151 -43.9035 -59.8023 -26.6917 17.0256 -23.2384 7.71634 TIMING: 49377000 CPU: 73427.7, 0.00883197/step Wall: 73427.7, 0.00883197/step, 1.52842 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49377000 1803.1291 10362.6860 6921.5361 78.7099 -68042.4636 -382.1410 0.0000 0.0000 22004.5588 -27253.9847 310.9575 -49258.5435 -27082.6497 309.3238 44.5889 77.7744 311679.4327 -5.0421 -4.1950 PRESSURE: 49377500 159.993 -208.767 -156.8 -208.767 -27.1876 208.25 -156.8 208.25 452.529 GPRESSURE: 49377500 317.096 -130.205 -140.508 -248.304 31.7139 97.469 -210.168 182.15 335.823 PRESSAVG: 49377500 74.304 -36.1483 28.7371 -36.1483 -105.515 2.17814 28.7371 2.17814 15.711 GPRESSAVG: 49377500 75.1011 -35.791 27.709 -35.3371 -103.125 4.15123 31.0189 1.99857 15.6471 TIMING: 49377500 CPU: 73432.2, 0.00884362/step Wall: 73432.2, 0.00884362/step, 1.52921 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49377500 1864.6830 10316.5967 6884.2312 78.8686 -68018.4296 -481.9216 0.0000 0.0000 22029.5660 -27326.4057 311.3109 -49355.9717 -27155.1841 309.8657 195.1115 228.2110 310679.1735 -5.1667 -4.1254 PRESSURE: 49378000 -94.8928 139.71 104.951 139.71 175.654 -180.333 104.951 -180.333 20.4369 GPRESSURE: 49378000 -21.7756 178.732 289.427 -166.461 207.458 -115.724 81.0173 -157.716 -129.739 PRESSAVG: 49378000 53.8394 -20.8374 -6.17639 -20.8374 -68.0129 24.9762 -6.17639 24.9762 -9.04542 GPRESSAVG: 49378000 54.8637 -21.7962 -6.94673 -22.0681 -69.6634 25.3512 -6.07413 25.2053 -9.16311 TIMING: 49378000 CPU: 73436.6, 0.00889867/step Wall: 73436.6, 0.00889866/step, 1.53749 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49378000 1803.0009 10209.3325 6921.2373 74.7296 -67940.6670 -578.8347 0.0000 0.0000 21790.5710 -27720.6304 307.9336 -49511.2013 -27554.6588 308.8048 33.7328 18.6479 311459.0865 -7.7396 -7.9876 LDB: ============= START OF LOAD BALANCING ============== 73439.4 LDB: ============== END OF LOAD BALANCING =============== 73439.4 LDB: =============== DONE WITH MIGRATION ================ 73439.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73439.8 LDB: Largest compute 2538 load 0.039307 is 13.1% of average load 0.300468 LDB: Average compute 0.011367 is 3.8% of average load 0.300468 LDB: TIME 73439.8 LOAD: AVG 0.300468 MAX 0.31832 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73439.8 LOAD: AVG 0.300468 MAX 0.31832 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73439.8 LOAD: AVG 0.300468 MAX 0.31832 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73439.8 LDB: =============== DONE WITH MIGRATION ================ 73439.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49378500 254.062 313.106 19.5924 313.106 -104.426 122.633 19.5924 122.633 -70.875 GPRESSURE: 49378500 209.339 262.576 -35.8683 458.038 -143.057 184.063 -235.039 -81.2657 -28.4341 PRESSAVG: 49378500 36.5994 9.99099 7.58772 9.99099 -30.477 -10.6707 7.58772 -10.6707 13.5323 GPRESSAVG: 49378500 37.0635 10.2661 8.83621 10.9252 -28.5325 -11.8314 7.87309 -10.5378 13.5924 TIMING: 49378500 CPU: 73441.1, 0.00890216/step Wall: 73441.1, 0.00890216/step, 1.53686 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49378500 1884.5050 10336.9220 6824.5775 84.4437 -67958.5405 -669.1011 0.0000 0.0000 21832.9289 -27664.2646 308.5321 -49497.1935 -27500.5533 307.9585 26.2537 12.6158 308660.4230 6.5516 7.3745 PRESSURE: 49379000 -485.058 75.8471 0.648986 75.8471 380.952 -14.1441 0.648987 -14.1441 105.16 GPRESSURE: 49379000 -474.037 -0.843114 -14.2896 141.084 313.857 -11.6126 9.88396 -225.564 273.875 PRESSAVG: 49379000 82.634 22.9444 28.2996 22.9444 -41.5307 -4.25383 28.2996 -4.25383 -21.9837 GPRESSAVG: 49379000 83.0624 26.1512 27.7894 22.7254 -41.7876 -3.90691 28.823 -4.1006 -21.6949 TIMING: 49379000 CPU: 73445.5, 0.0088447/step Wall: 73445.5, 0.0088447/step, 1.52571 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49379000 1910.9196 10504.7565 6850.9934 78.4376 -67938.3127 -656.7018 0.0000 0.0000 21840.5235 -27409.3839 308.6395 -49249.9074 -27238.4805 309.4979 0.3512 37.8985 310733.5458 6.3732 6.5266 PRESSURE: 49379500 -545.941 -139.522 117.98 -139.522 277.962 169.755 117.98 169.755 -487.453 GPRESSURE: 49379500 -574.646 -381.638 260.277 -277.29 334.729 54.5633 -77.8805 -129.193 -390.16 PRESSAVG: 49379500 53.9553 62.6143 23.4632 62.6143 -1.55864 38.9747 23.4632 38.9747 -11.4637 GPRESSAVG: 49379500 53.9137 61.7503 22.5389 60.9104 -2.24664 37.8364 23.3769 38.7461 -12.1478 TIMING: 49379500 CPU: 73449.9, 0.00883907/step Wall: 73449.9, 0.00883907/step, 1.52351 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49379500 1886.2254 10437.3284 6827.5092 90.2480 -67865.2527 -724.6005 0.0000 0.0000 21868.8936 -27479.6485 309.0404 -49348.5421 -27310.5510 309.8329 -251.8107 -210.0255 309277.2882 13.6443 13.1731 LDB: ============= START OF LOAD BALANCING ============== 73453.6 LDB: ============== END OF LOAD BALANCING =============== 73453.6 LDB: =============== DONE WITH MIGRATION ================ 73453.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73454 LDB: Largest compute 109 load 0.041317 is 13.7% of average load 0.301454 LDB: Average compute 0.011371 is 3.8% of average load 0.301454 LDB: TIME 73454 LOAD: AVG 0.301454 MAX 0.325886 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73454 LOAD: AVG 0.301454 MAX 0.325886 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73454 LOAD: AVG 0.301454 MAX 0.317922 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73454 LDB: =============== DONE WITH MIGRATION ================ 73454 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49380000 WRITING COORDINATES TO RESTART FILE AT STEP 49380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49380000 78.5474 213.173 167.495 213.173 166.447 -77.7465 167.495 -77.7465 579.615 GPRESSURE: 49380000 243.908 182.616 294.07 192.29 251.795 -134.203 117.22 -158.352 436.575 PRESSAVG: 49380000 27.604 -1.75205 -6.67261 -1.75205 6.26758 -13.316 -6.67261 -13.316 22.0355 GPRESSAVG: 49380000 26.6536 0.0420597 -5.33901 -2.42356 7.9731 -14.8938 -7.18048 -13.9052 21.9709 TIMING: 49380000 CPU: 73454.4, 0.00895323/step Wall: 73454.4, 0.00895323/step, 1.54195 hours remaining, 3769.523438 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: 49380000 1874.1994 10439.9376 6861.3576 76.2205 -67752.7305 -555.6849 0.0000 0.0000 21791.6075 -27265.0928 307.9482 -49056.7004 -27097.1849 310.3931 274.8698 310.7593 310300.9875 18.6357 18.8659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49380000 PRESSURE: 49380500 46.7695 -67.1539 244.992 -67.1539 423.484 23.65 244.992 23.65 760.537 GPRESSURE: 49380500 -41.621 -151.2 56.355 -189.295 559.75 27.7295 359.953 -19.1769 774.719 PRESSAVG: 49380500 61.4049 56.378 -70.9827 56.378 -32.8587 -64.8737 -70.9827 -64.8737 -29.2305 GPRESSAVG: 49380500 62.5729 55.3021 -69.726 56.4932 -33.8383 -64.7979 -72.5492 -63.2524 -30.2825 TIMING: 49380500 CPU: 73458.8, 0.00886392/step Wall: 73458.8, 0.00886392/step, 1.52533 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49380500 1888.9518 10456.4630 6867.1489 76.3663 -67792.7120 -565.7400 0.0000 0.0000 22053.4095 -27016.1125 311.6479 -49069.5219 -26841.2653 311.8945 410.2633 430.9493 308213.8155 -0.2281 -0.5160 PRESSURE: 49381000 -105.741 648.774 -261.728 648.774 535.29 196.367 -261.728 196.367 565.879 GPRESSURE: 49381000 -22.7944 623.065 -209.307 441.014 339.661 144.912 -299.153 167.543 707.435 PRESSAVG: 49381000 67.221 32.9616 28.0258 32.9616 -3.95004 -47.1384 28.0258 -47.1384 -26.6165 GPRESSAVG: 49381000 67.394 29.1962 25.5935 34.8088 -6.51997 -45.591 30.4762 -44.2885 -25.3426 TIMING: 49381000 CPU: 73463.2, 0.00884702/step Wall: 73463.2, 0.00884702/step, 1.5212 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49381000 1853.7803 10288.3538 6816.3734 87.0881 -67777.8836 -636.5722 0.0000 0.0000 22111.1055 -27257.7548 312.4632 -49368.8603 -27074.0291 310.9586 331.8093 341.4336 308768.8179 12.2181 11.8438 LDB: ============= START OF LOAD BALANCING ============== 73467.8 LDB: ============== END OF LOAD BALANCING =============== 73467.8 LDB: =============== DONE WITH MIGRATION ================ 73467.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73468.2 LDB: Largest compute 109 load 0.038092 is 12.7% of average load 0.299588 LDB: Average compute 0.011360 is 3.8% of average load 0.299588 LDB: TIME 73468.2 LOAD: AVG 0.299588 MAX 0.318615 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73468.2 LOAD: AVG 0.299588 MAX 0.318615 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73468.2 LOAD: AVG 0.299588 MAX 0.317549 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73468.2 LDB: =============== DONE WITH MIGRATION ================ 73468.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49381500 -116.089 240.624 146.576 240.624 392.072 34.6219 146.576 34.6219 543.561 GPRESSURE: 49381500 -3.25979 59.6237 107.502 199.51 405.802 -109.942 184.237 109.238 478.902 PRESSAVG: 49381500 -6.1937 6.6848 21.6911 6.6848 -25.3665 -18.7417 21.6911 -18.7417 38.1594 GPRESSAVG: 49381500 -5.39339 9.73721 22.2822 8.46719 -24.4129 -20.4724 22.1394 -19.7345 37.1917 TIMING: 49381500 CPU: 73467.6, 0.00882092/step Wall: 73467.6, 0.00882092/step, 1.51548 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49381500 1868.8125 10306.4154 6804.5065 75.7223 -68110.0124 -366.8510 0.0000 0.0000 21874.0338 -27547.3728 309.1130 -49421.4066 -27368.5275 309.8055 273.1811 293.8147 309442.9817 2.1997 2.4618 PRESSURE: 49382000 385.534 -262.216 203.309 -262.216 914.414 63.0476 203.309 63.0476 405.251 GPRESSURE: 49382000 536.3 -192.111 110.778 -268.525 878.395 222.216 179.932 15.3213 345.091 PRESSAVG: 49382000 4.18161 41.9438 0.933366 41.9438 20.5372 -13.0986 0.933366 -13.0986 -1.09612 GPRESSAVG: 49382000 5.3898 42.2876 2.2206 41.1882 20.2918 -11.5083 -0.0179517 -13.8899 -0.199232 TIMING: 49382000 CPU: 73472, 0.00875158/step Wall: 73472, 0.00875158/step, 1.50235 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49382000 1822.3847 10393.0911 6826.6305 80.6749 -67861.1673 -469.3923 0.0000 0.0000 21978.7267 -27229.0517 310.5925 -49207.7784 -27052.8915 309.7874 568.3996 586.5953 310586.4837 7.8742 8.4941 PRESSURE: 49382500 -281.08 44.7621 380.9 44.7621 635.236 153.092 380.9 153.092 -246.078 GPRESSURE: 49382500 -129.421 128.599 317.155 102.109 617.516 61.6131 399.242 139.008 -303.621 PRESSAVG: 49382500 105.949 10.6508 34.1627 10.6508 -31.606 -53.6083 34.1627 -53.6083 11.6274 GPRESSAVG: 49382500 106.675 12.9847 33.6433 12.535 -31.295 -54.9765 35.2416 -52.8497 12.1204 TIMING: 49382500 CPU: 73476.4, 0.00882611/step Wall: 73476.4, 0.00882612/step, 1.51392 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49382500 1857.6211 10334.5748 6876.5446 75.0225 -67855.4442 -514.2080 0.0000 0.0000 21895.9513 -27329.9378 309.4227 -49225.8891 -27155.9750 310.3476 36.0260 61.4911 311252.8134 28.6568 29.1667 LDB: ============= START OF LOAD BALANCING ============== 73481.9 LDB: ============== END OF LOAD BALANCING =============== 73481.9 LDB: =============== DONE WITH MIGRATION ================ 73481.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73482.2 LDB: Largest compute 86 load 0.038814 is 13.0% of average load 0.299579 LDB: Average compute 0.011352 is 3.8% of average load 0.299579 LDB: TIME 73482.2 LOAD: AVG 0.299579 MAX 0.322553 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73482.3 LOAD: AVG 0.299579 MAX 0.322553 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73482.3 LOAD: AVG 0.299579 MAX 0.316769 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73482.3 LDB: =============== DONE WITH MIGRATION ================ 73482.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49383000 89.6402 -168.872 -34.8563 -168.872 141.151 75.542 -34.8563 75.542 -112.385 GPRESSURE: 49383000 91.1549 -252.778 -93.8003 -258.111 128.171 148.049 -21.3293 -19.6393 -50.0759 PRESSAVG: 49383000 46.2746 44.7994 50.7523 44.7994 -68.014 43.1642 50.7523 43.1642 -6.19499 GPRESSAVG: 49383000 44.0086 46.1003 49.9419 44.6161 -70.3296 42.1104 50.9699 42.8835 -4.52813 TIMING: 49383000 CPU: 73480.8, 0.00883612/step Wall: 73480.8, 0.00883612/step, 1.51441 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49383000 1791.1020 10319.7610 6834.4607 76.2804 -67914.1006 -519.3922 0.0000 0.0000 22057.1656 -27354.7231 311.7009 -49411.8887 -27172.7063 309.9740 39.4687 56.4166 311583.8601 -9.3114 -10.2830 PRESSURE: 49383500 227.102 161.731 -251.138 161.731 480.691 82.8118 -251.138 82.8118 -50.444 GPRESSURE: 49383500 357.358 16.112 -285.806 22.3399 332.177 118.619 -36.89 136.883 8.95119 PRESSAVG: 49383500 61.7624 -3.30504 30.2397 -3.30504 -85.0167 -24.8041 30.2397 -24.8041 -10.103 GPRESSAVG: 49383500 61.2979 -2.70223 29.0487 -4.27779 -85.3977 -25.5226 28.5336 -21.888 -10.5743 TIMING: 49383500 CPU: 73485.3, 0.00885871/step Wall: 73485.3, 0.00885871/step, 1.51705 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49383500 1828.3067 10308.3495 6881.7065 74.0189 -68001.5952 -562.4458 0.0000 0.0000 22013.8197 -27457.8399 311.0884 -49471.6595 -27283.1702 308.8979 219.1161 232.8287 312005.1172 -11.1191 -11.5580 PRESSURE: 49384000 495.949 67.9674 91.0727 67.9674 942.602 -181.266 91.0727 -181.266 84.6699 GPRESSURE: 49384000 454.88 185.741 97.0733 113.142 998.584 -12.7049 -146.68 -166.611 111.055 PRESSAVG: 49384000 -32.1513 -16.5064 13.4607 -16.5064 57.7684 -1.01845 13.4607 -1.01845 -8.58638 GPRESSAVG: 49384000 -32.2277 -16.1913 13.349 -15.8412 58.8618 -0.367344 10.6242 -1.09253 -8.96594 TIMING: 49384000 CPU: 73489.7, 0.00880925/step Wall: 73489.7, 0.00880925/step, 1.50736 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49384000 1810.7089 10347.1301 6878.4062 85.1723 -67859.3450 -461.5708 0.0000 0.0000 21726.8394 -27472.6589 307.0329 -49199.4983 -27307.5599 309.4819 507.7403 521.5062 311889.3732 5.6769 5.8894 PRESSURE: 49384500 402.883 315.387 -234.342 315.387 132.27 85.7784 -234.342 85.7784 251.265 GPRESSURE: 49384500 256.481 241.96 -127.224 277.55 151.693 75.9987 -206.029 8.86263 371.553 PRESSAVG: 49384500 49.4016 31.8863 36.9008 31.8863 -16.2118 -29.3556 36.9008 -29.3556 11.3228 GPRESSAVG: 49384500 50.6207 30.1855 36.2981 33.8795 -17.6933 -26.8414 37.9959 -28.7157 9.77246 TIMING: 49384500 CPU: 73494.1, 0.00888954/step Wall: 73494.1, 0.00888954/step, 1.51986 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49384500 1819.8502 10198.7731 6838.0454 82.9481 -67850.1386 -667.3670 0.0000 0.0000 22106.3429 -27471.5460 312.3959 -49577.8889 -27295.8639 309.0520 262.1393 259.9089 311702.0873 14.8375 14.2333 LDB: ============= START OF LOAD BALANCING ============== 73496.1 LDB: ============== END OF LOAD BALANCING =============== 73496.1 LDB: =============== DONE WITH MIGRATION ================ 73496.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73496.4 LDB: Largest compute 2547 load 0.038579 is 12.9% of average load 0.300161 LDB: Average compute 0.011341 is 3.8% of average load 0.300161 LDB: TIME 73496.4 LOAD: AVG 0.300161 MAX 0.332455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73496.4 LOAD: AVG 0.300161 MAX 0.332455 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73496.4 LOAD: AVG 0.300161 MAX 0.317993 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73496.4 LDB: =============== DONE WITH MIGRATION ================ 73496.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49385000 WRITING COORDINATES TO RESTART FILE AT STEP 49385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49385000 -313.804 -44.2163 228.71 -44.2163 -561.193 -311.174 228.71 -311.174 10.8613 GPRESSURE: 49385000 -438.971 77.9272 122.002 -15.7685 -390.202 -202.491 404.094 -163.813 -64.7897 PRESSAVG: 49385000 38.4861 19.7995 34.0605 19.7995 22.1971 -7.97059 34.0605 -7.97059 -1.7791 GPRESSAVG: 49385000 37.8705 20.3477 33.2726 21.457 21.3695 -7.83078 35.0062 -6.35548 -2.62986 TIMING: 49385000 CPU: 73498.6, 0.0089181/step Wall: 73498.6, 0.0089181/step, 1.52351 hours remaining, 3769.523438 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: 49385000 1885.4056 10280.8445 6845.9136 75.3736 -67876.2023 -620.2932 0.0000 0.0000 21963.2445 -27445.7137 310.3737 -49408.9582 -27269.9836 309.4934 -288.0452 -297.9876 310709.1011 19.6347 18.8701 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49385000 PRESSURE: 49385500 290.229 -48.7303 382.148 -48.7303 108.852 -30.4463 382.148 -30.4463 -95.3101 GPRESSURE: 49385500 429.563 -147.96 410.32 -41.8814 94.8082 -137.057 380.073 189.359 -90.2886 PRESSAVG: 49385500 4.96786 -3.36957 72.4373 -3.36957 9.37648 18.15 72.4373 18.15 -17.835 GPRESSAVG: 49385500 5.79403 -2.22235 71.1454 -5.25387 11.438 20.2258 74.6246 19.3989 -16.2767 TIMING: 49385500 CPU: 73503, 0.00889141/step Wall: 73503, 0.00889141/step, 1.51771 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49385500 1942.6000 10290.1260 6886.2249 94.8036 -67837.1643 -660.9375 0.0000 0.0000 21917.4129 -27366.9342 309.7260 -49284.3471 -27199.9807 309.2110 101.2569 144.6943 309876.4757 -1.1636 0.3185 PRESSURE: 49386000 -132.428 -59.3014 6.69076 -59.3014 225.979 -248.511 6.69076 -248.511 -563.147 GPRESSURE: 49386000 2.46671 -127.381 -29.0914 115.331 227.973 -243.413 13.0234 -132.064 -672.178 PRESSAVG: 49386000 0.440311 29.4314 -12.767 29.4314 43.8497 14.6588 -12.767 14.6588 -23.3726 GPRESSAVG: 49386000 -0.546057 30.6984 -13.3049 31.9602 43.9226 14.5758 -12.526 13.1684 -23.3555 TIMING: 49386000 CPU: 73507.5, 0.00884352/step Wall: 73507.5, 0.00884352/step, 1.50831 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49386000 1910.6957 10516.3575 6892.8556 94.0449 -67986.3290 -534.4038 0.0000 0.0000 22154.9291 -26951.8500 313.0825 -49106.7791 -26768.8966 311.0613 -156.5319 -147.2461 311327.5169 6.9725 6.6737 LDB: ============= START OF LOAD BALANCING ============== 73510.3 LDB: ============== END OF LOAD BALANCING =============== 73510.3 LDB: =============== DONE WITH MIGRATION ================ 73510.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73510.6 LDB: Largest compute 2563 load 0.039096 is 13.0% of average load 0.300083 LDB: Average compute 0.011369 is 3.8% of average load 0.300083 LDB: TIME 73510.6 LOAD: AVG 0.300083 MAX 0.319082 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73510.6 LOAD: AVG 0.300083 MAX 0.319082 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73510.6 LOAD: AVG 0.300083 MAX 0.317399 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73510.6 LDB: =============== DONE WITH MIGRATION ================ 73510.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49386500 -397.525 38.1046 -46.1812 38.1046 635.434 -41.1816 -46.1812 -41.1816 -475.266 GPRESSURE: 49386500 -528.919 188.117 -33.1043 161.048 748.032 45.9191 -159.029 -93.2911 -418.433 PRESSAVG: 49386500 -0.848398 -15.1967 4.56382 -15.1967 64.7589 -8.92697 4.56382 -8.92697 12.0202 GPRESSAVG: 49386500 -2.08127 -13.3879 5.58006 -15.1537 63.3938 -9.35084 5.19255 -6.72193 12.5628 TIMING: 49386500 CPU: 73511.9, 0.00881876/step Wall: 73511.9, 0.00881876/step, 1.50286 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49386500 1878.7116 10428.1234 6890.2680 77.8682 -67819.3458 -759.7764 0.0000 0.0000 21929.9607 -27374.1901 309.9033 -49304.1509 -27209.3068 311.4819 -79.1192 -66.4399 309735.3476 25.3102 24.6251 PRESSURE: 49387000 652.935 -625.308 318.698 -625.308 452.635 -139.465 318.698 -139.465 773.501 GPRESSURE: 49387000 642.412 -477.973 240.633 -550.176 575.806 -189.714 166.972 -30.6848 676.915 PRESSAVG: 49387000 -5.89502 13.1831 36.8976 13.1831 -100.441 6.50396 36.8976 6.50396 -12.4369 GPRESSAVG: 49387000 -5.09661 14.9419 40.2902 13.4959 -100.861 4.69961 36.5927 7.61741 -13.2749 TIMING: 49387000 CPU: 73516.3, 0.00881031/step Wall: 73516.3, 0.00881031/step, 1.5002 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49387000 1858.8737 10262.0869 6857.0044 78.7069 -67834.8657 -551.8760 0.0000 0.0000 22089.3894 -27240.6804 312.1563 -49330.0698 -27065.3620 309.8971 626.3568 631.7111 309401.1262 -39.5910 -39.7443 PRESSURE: 49387500 -461.542 -537.199 -314.748 -537.199 3.15511 396.459 -314.748 396.459 253.04 GPRESSURE: 49387500 -426.64 -393.776 -210.245 -426.183 60.6887 304.025 -360.01 360.416 204.311 PRESSAVG: 49387500 19.979 -57.2157 -57.1234 -57.2157 -0.141703 -12.3309 -57.1234 -12.3309 -11.6391 GPRESSAVG: 49387500 19.88 -56.7006 -59.6342 -56.331 0.689817 -12.8772 -54.5837 -14.3851 -12.0331 TIMING: 49387500 CPU: 73520.7, 0.00884131/step Wall: 73520.7, 0.00884131/step, 1.50425 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49387500 1848.7904 10229.0851 6900.1302 91.7882 -67587.0101 -683.5932 0.0000 0.0000 22014.1741 -27186.6353 311.0934 -49200.8094 -27007.9189 309.9915 -68.4490 -53.8800 310160.7511 2.7327 2.8456 LDB: ============= START OF LOAD BALANCING ============== 73524.4 LDB: ============== END OF LOAD BALANCING =============== 73524.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73524.4 LDB: ============= START OF LOAD BALANCING ============== 73524.8 LDB: Largest compute 78 load 0.039622 is 13.2% of average load 0.300096 LDB: Average compute 0.011374 is 3.8% of average load 0.300096 LDB: TIME 73524.8 LOAD: AVG 0.300096 MAX 0.320114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73524.8 LOAD: AVG 0.300096 MAX 0.320114 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73524.8 LOAD: AVG 0.300096 MAX 0.31797 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73524.8 LDB: =============== DONE WITH MIGRATION ================ 73524.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49388000 -110.241 77.5916 -278.298 77.5916 -480.951 -33.0579 -278.298 -33.0579 -129.251 GPRESSURE: 49388000 -227.075 30.5605 -109.584 99.3032 -399.303 -72.7691 -313.71 105.034 -100.229 PRESSAVG: 49388000 72.1911 6.21055 41.2397 6.21055 -23.2453 -29.9497 41.2397 -29.9497 9.52798 GPRESSAVG: 49388000 71.6933 4.18901 43.3889 3.7094 -25.2825 -28.3628 40.528 -28.9803 9.88377 TIMING: 49388000 CPU: 73525.1, 0.0088954/step Wall: 73525.1, 0.0088954/step, 1.51222 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49388000 1881.4932 10322.1507 6892.9101 89.0260 -67494.9251 -852.1193 0.0000 0.0000 21821.7071 -27339.7573 308.3736 -49161.4644 -27171.7799 309.6160 -240.1477 -242.2023 310651.0638 19.4913 18.7648 PRESSURE: 49388500 -242.637 253.085 639.273 253.085 -468.843 10.3635 639.273 10.3635 -657.227 GPRESSURE: 49388500 -149.291 57.8203 736.498 150.094 -560.64 115.96 528.043 -28.7982 -626.918 PRESSAVG: 49388500 30.9459 48.8057 -33.0705 48.8057 -28.1816 -35.3931 -33.0705 -35.3931 4.19743 GPRESSAVG: 49388500 32.9903 48.2082 -34.1814 48.892 -29.1753 -32.7089 -32.5977 -37.2006 3.34379 TIMING: 49388500 CPU: 73529.6, 0.00887801/step Wall: 73529.6, 0.00887801/step, 1.50803 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49388500 1829.9575 10260.1062 6888.7379 85.1808 -67450.2395 -791.5986 0.0000 0.0000 22115.3737 -27062.4819 312.5235 -49177.8557 -26885.3222 310.5777 -456.2356 -445.6161 311907.5607 2.3206 2.3863 PRESSURE: 49389000 -92.2619 -61.6922 -51.5949 -61.6922 -765.994 97.3278 -51.5949 97.3278 -1145.36 GPRESSURE: 49389000 -91.5021 -47.052 -116.713 -14.0998 -681.234 159.885 -65.2713 167.951 -1141.72 PRESSAVG: 49389000 39.4324 12.8995 -38.1118 12.8995 -16.6892 37.0428 -38.1118 37.0428 -23.3502 GPRESSAVG: 49389000 38.7509 12.9908 -38.1334 12.4607 -16.3903 37.2865 -38.3102 38.2766 -23.8237 TIMING: 49389000 CPU: 73534, 0.00881582/step Wall: 73534, 0.00881582/step, 1.49624 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49389000 1875.5482 10292.8219 6877.0256 86.3844 -67903.4580 -666.6119 0.0000 0.0000 22031.4122 -27406.8776 311.3370 -49438.2898 -27234.0949 310.6274 -667.8734 -638.1533 312191.8772 -0.2023 -0.4877 LDB: ============= START OF LOAD BALANCING ============== 73538.6 LDB: ============== END OF LOAD BALANCING =============== 73538.6 LDB: =============== DONE WITH MIGRATION ================ 73538.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73538.9 LDB: Largest compute 2547 load 0.040030 is 13.4% of average load 0.299671 LDB: Average compute 0.011327 is 3.8% of average load 0.299671 LDB: TIME 73538.9 LOAD: AVG 0.299671 MAX 0.315426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73538.9 LOAD: AVG 0.299671 MAX 0.315426 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73538.9 LOAD: AVG 0.299671 MAX 0.315426 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73538.9 LDB: =============== DONE WITH MIGRATION ================ 73538.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49389500 0.430767 -85.5516 243.301 -85.5516 -148.255 -175.066 243.301 -175.066 -673.58 GPRESSURE: 49389500 -177.823 -213.098 219.162 131.913 -103.119 -121.95 88.8578 -205.073 -502.251 PRESSAVG: 49389500 -22.9794 1.74629 73.5544 1.74629 -4.70097 22.7882 73.5544 22.7882 -16.313 GPRESSAVG: 49389500 -21.8445 -0.863782 72.6638 2.77764 -5.05946 22.2335 72.4897 21.4464 -16.3721 TIMING: 49389500 CPU: 73538.4, 0.00883109/step Wall: 73538.4, 0.00883109/step, 1.49761 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49389500 1831.3958 10318.9120 6844.8789 87.6418 -67345.9161 -782.9273 0.0000 0.0000 21801.2656 -27244.7494 308.0847 -49046.0150 -27082.9282 308.6543 -273.8013 -261.0646 311503.1141 -14.6645 -14.4254 WRITING COORDINATES TO DCD FILE AT STEP 49390000 WRITING COORDINATES TO RESTART FILE AT STEP 49390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49390000 -392.809 -175.227 -584.013 -175.227 76.551 -0.924413 -584.013 -0.924413 -45.7886 GPRESSURE: 49390000 -377.008 -141.974 -355.831 -163.623 82.9922 62.8378 -427.362 113.535 -41.1594 PRESSAVG: 49390000 1.65803 -57.6928 11.6108 -57.6928 -27.5346 11.5024 11.6108 11.5024 1.13241 GPRESSAVG: 49390000 1.84663 -57.3772 10.9262 -56.5328 -25.7684 12.7988 11.1643 11.8272 0.106718 TIMING: 49390000 CPU: 73542.9, 0.00892083/step Wall: 73542.9, 0.00892083/step, 1.51159 hours remaining, 3769.523438 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: 49390000 1855.5299 10219.9924 6902.2682 82.4921 -67709.0861 -654.7133 0.0000 0.0000 21864.5686 -27438.9481 308.9793 -49303.5167 -27275.6166 309.3781 -120.6822 -111.7249 311281.6477 -8.2480 -7.9384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49390000 PRESSURE: 49390500 82.0655 -155.765 -102.756 -155.765 662.958 258.567 -102.756 258.567 86.0493 GPRESSURE: 49390500 142.286 -237.821 -45.2134 76.0587 629.399 416.805 -30.5155 207.83 86.0574 PRESSAVG: 49390500 14.3718 -55.3039 -11.5731 -55.3039 -26.9075 25.4321 -11.5731 25.4321 6.79444 GPRESSAVG: 49390500 14.3534 -54.4721 -12.3252 -57.6809 -27.3341 26.6175 -10.3136 23.9045 5.56477 TIMING: 49390500 CPU: 73547.3, 0.00890804/step Wall: 73547.3, 0.00890804/step, 1.50818 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49390500 1890.1350 10306.4025 6817.8427 86.7046 -67632.4257 -641.6450 0.0000 0.0000 21868.8033 -27304.1826 309.0391 -49172.9859 -27142.1157 309.1903 277.0244 285.9144 309846.7160 -1.9138 -2.4720 LDB: ============= START OF LOAD BALANCING ============== 73552.8 LDB: ============== END OF LOAD BALANCING =============== 73552.8 LDB: =============== DONE WITH MIGRATION ================ 73552.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73553.2 LDB: Largest compute 2563 load 0.037821 is 12.6% of average load 0.300386 LDB: Average compute 0.011362 is 3.8% of average load 0.300386 LDB: TIME 73553.2 LOAD: AVG 0.300386 MAX 0.326654 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73553.2 LOAD: AVG 0.300386 MAX 0.326654 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73553.2 LOAD: AVG 0.300386 MAX 0.316933 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73553.2 LDB: =============== DONE WITH MIGRATION ================ 73553.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49391000 291.351 8.66424 -126.491 8.66424 -790.791 253.858 -126.491 253.858 -255.31 GPRESSURE: 49391000 157.879 -200.028 -255.805 63.4738 -700.355 201.85 -14.4326 120.295 -162.35 PRESSAVG: 49391000 -18.7009 -32.3706 -46.1251 -32.3706 -46.7467 -16.2119 -46.1251 -16.2119 -35.3016 GPRESSAVG: 49391000 -18.4553 -33.4393 -45.6323 -31.8663 -47.459 -17.08 -45.6148 -17.9403 -35.1711 TIMING: 49391000 CPU: 73551.8, 0.00892799/step Wall: 73551.8, 0.008928/step, 1.51032 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49391000 1905.2930 10285.7179 6830.8698 92.5528 -67690.8507 -756.5805 0.0000 0.0000 21903.0158 -27429.9818 309.5226 -49332.9977 -27265.7719 308.7215 -251.5833 -234.9418 309882.1828 -33.5831 -33.6951 PRESSURE: 49391500 216.867 -285.749 53.0394 -285.749 -289.007 242.099 53.0394 242.099 -177.548 GPRESSURE: 49391500 112.766 -138.031 43.0419 -214.214 -166.652 51.5494 130.71 9.11979 -185.394 PRESSAVG: 49391500 25.8904 -24.8399 -17.9599 -24.8399 -49.0562 -38.0751 -17.9599 -38.0751 3.95196 GPRESSAVG: 49391500 24.6274 -22.1995 -21.1279 -25.4517 -48.5818 -36.2416 -16.0242 -37.2871 3.51367 TIMING: 49391500 CPU: 73556.3, 0.00895617/step Wall: 73556.3, 0.00895617/step, 1.51384 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49391500 1878.8847 10221.1206 6903.1070 82.8778 -67709.6165 -727.3553 0.0000 0.0000 21960.2580 -27390.7238 310.3315 -49350.9818 -27216.4394 309.5010 -83.2293 -79.7598 310704.0180 -6.4046 -6.8136 PRESSURE: 49392000 -51.3938 -65.1319 366.518 -65.1319 -37.2303 61.6554 366.518 61.6554 376.049 GPRESSURE: 49392000 121.968 -16.1293 211.212 -62.8126 -5.37241 -25.4556 175.502 77.7013 228.05 PRESSAVG: 49392000 -9.67819 60.4739 7.84651 60.4739 -35.9186 -21.5262 7.84651 -21.5262 -10.7533 GPRESSAVG: 49392000 -9.88491 62.3413 7.98836 60.3909 -36.2882 -22.048 4.90249 -22.8851 -10.9112 TIMING: 49392000 CPU: 73560.7, 0.00889589/step Wall: 73560.7, 0.00889589/step, 1.50242 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49392000 1883.8027 10398.6067 6903.3464 77.4954 -67936.2097 -435.0183 0.0000 0.0000 21977.0045 -27130.9722 310.5681 -49107.9767 -26964.4670 310.3382 95.8085 114.8821 310409.2683 -18.7834 -19.0281 PRESSURE: 49392500 619.688 -67.0263 289.292 -67.0263 -11.0584 -82.5814 289.292 -82.5814 116.81 GPRESSURE: 49392500 698.896 -126.879 290.084 -141.207 5.2106 -161.524 223.301 -10.8887 124.327 PRESSAVG: 49392500 -42.7566 35.0319 20.5681 35.0319 -46.6567 -9.16801 20.5681 -9.16801 -3.4806 GPRESSAVG: 49392500 -43.4396 34.8652 21.5667 35.9499 -47.2474 -7.8365 22.6045 -7.85706 -2.94586 TIMING: 49392500 CPU: 73565.1, 0.00887852/step Wall: 73565.1, 0.00887852/step, 1.49825 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49392500 1831.5285 10507.4730 6903.9555 78.0281 -67716.3569 -543.7123 0.0000 0.0000 21971.7501 -26967.3340 310.4939 -48939.0841 -26801.3069 311.2343 241.8133 276.1444 312464.0411 -30.9647 -31.2109 LDB: ============= START OF LOAD BALANCING ============== 73567.1 LDB: ============== END OF LOAD BALANCING =============== 73567.1 LDB: =============== DONE WITH MIGRATION ================ 73567.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73567.4 LDB: Largest compute 2534 load 0.040391 is 13.4% of average load 0.300400 LDB: Average compute 0.011337 is 3.8% of average load 0.300400 LDB: TIME 73567.4 LOAD: AVG 0.3004 MAX 0.325827 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73567.4 LOAD: AVG 0.3004 MAX 0.325827 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73567.4 LOAD: AVG 0.3004 MAX 0.317407 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73567.4 LDB: =============== DONE WITH MIGRATION ================ 73567.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49393000 307.12 275.723 334.682 275.723 -78.0776 4.57213 334.682 4.57213 325.811 GPRESSURE: 49393000 484.616 381.18 217.323 252.737 -72.0442 126.793 259.057 60.2594 130.043 PRESSAVG: 49393000 25.6911 107.935 -2.8429 107.935 -3.824 32.1083 -2.8429 32.1083 0.114859 GPRESSAVG: 49393000 25.0584 110.399 -2.97267 105.567 -6.46822 33.5099 -5.66422 29.2402 0.0609541 TIMING: 49393000 CPU: 73569.6, 0.0088862/step Wall: 73569.6, 0.0088862/step, 1.49831 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49393000 1889.4652 10270.8557 6825.4244 82.1208 -67449.2205 -704.3609 0.0000 0.0000 21972.9537 -27112.7616 310.5109 -49085.7152 -26935.6984 311.1217 184.9511 180.8714 311738.3569 7.3273 6.2171 PRESSURE: 49393500 -42.2733 -50.9663 287.449 -50.9663 497.662 267.596 287.449 267.596 -223.421 GPRESSURE: 49393500 -24.8095 59.2874 311.594 87.3047 459.461 215.408 201.416 300.8 -114.981 PRESSAVG: 49393500 -21.582 128.814 69.1786 128.814 32.071 90.5453 69.1786 90.5453 6.87715 GPRESSAVG: 49393500 -20.0638 129.799 70.8497 130.755 31.9464 89.8541 68.4044 90.5463 6.9292 TIMING: 49393500 CPU: 73574, 0.00879334/step Wall: 73574, 0.00879334/step, 1.48143 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49393500 1905.4370 10335.2667 6894.7400 80.1186 -67569.4558 -770.4323 0.0000 0.0000 22073.4036 -27050.9221 311.9304 -49124.3257 -26875.3914 310.9147 77.3227 106.5565 310663.8281 5.7887 6.2706 PRESSURE: 49394000 -162.658 71.6277 39.3466 71.6277 103.845 155.803 39.3466 155.803 -60.431 GPRESSURE: 49394000 -125.258 -111.033 -85.7424 229.045 153.196 21.5485 51.821 370.043 -91.2142 PRESSAVG: 49394000 -4.69094 -12.5263 27.4328 -12.5263 -8.71126 35.8868 27.4328 35.8868 -7.10727 GPRESSAVG: 49394000 -6.7987 -14.1228 28.9055 -14.8629 -9.03044 38.3582 27.8455 35.4646 -6.77335 TIMING: 49394000 CPU: 73578.4, 0.00886835/step Wall: 73578.4, 0.00886835/step, 1.49284 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49394000 1907.2981 10272.6668 6853.0763 80.5596 -67570.5240 -664.2018 0.0000 0.0000 22070.1161 -27051.0089 311.8840 -49121.1251 -26881.7281 311.5774 -39.7480 -21.0921 311074.3004 -6.8365 -7.5342 LDB: ============= START OF LOAD BALANCING ============== 73581.2 LDB: ============== END OF LOAD BALANCING =============== 73581.2 LDB: =============== DONE WITH MIGRATION ================ 73581.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73581.6 LDB: Largest compute 2547 load 0.040437 is 13.5% of average load 0.300190 LDB: Average compute 0.011354 is 3.8% of average load 0.300190 LDB: TIME 73581.6 LOAD: AVG 0.30019 MAX 0.330548 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73581.6 LOAD: AVG 0.30019 MAX 0.330548 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73581.6 LOAD: AVG 0.30019 MAX 0.317588 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73581.6 LDB: =============== DONE WITH MIGRATION ================ 73581.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49394500 488.555 -420.137 -199.531 -420.137 22.0837 359.249 -199.531 359.249 228.164 GPRESSURE: 49394500 497.736 -210.373 -95.0112 -259.468 -8.16035 301.701 -103.723 328.594 204.664 PRESSAVG: 49394500 95.1512 32.1406 37.0796 32.1406 -26.7532 67.6193 37.0796 67.6193 -8.64128 GPRESSAVG: 49394500 93.6063 32.6238 35.3532 35.1976 -28.9843 68.2248 39.0021 67.8765 -7.35591 TIMING: 49394500 CPU: 73582.8, 0.00885932/step Wall: 73582.8, 0.00885932/step, 1.49009 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49394500 1893.6683 10355.8840 6883.3092 87.3829 -67714.9369 -646.0676 0.0000 0.0000 22033.6369 -27107.1231 311.3684 -49140.7600 -26926.9056 311.2290 246.2676 231.4133 309990.7675 19.9189 19.0887 PRESSURE: 49395000 792.591 -118.307 -113.12 -118.307 482.631 -26.4336 -113.12 -26.4336 11.7409 GPRESSURE: 49395000 778.629 -152.885 -214.354 -175.099 460.686 -77.1429 -58.2897 -87.2693 133.141 PRESSAVG: 49395000 83.3358 10.0469 20.9794 10.0469 -47.2612 -9.92826 20.9794 -9.92826 -16.2847 GPRESSAVG: 49395000 82.2264 11.0253 22.3738 10.1102 -45.1731 -11.5024 21.5863 -9.00139 -14.9102 TIMING: 49395000 CPU: 73587.3, 0.00886029/step Wall: 73587.3, 0.00886029/step, 1.48902 hours remaining, 3769.523438 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: 49395000 1810.8030 10246.8136 6863.2194 74.5415 -67658.3358 -647.0865 0.0000 0.0000 22049.2043 -27260.8405 311.5884 -49310.0449 -27087.3305 310.4203 428.9878 457.4851 310535.4837 6.5967 7.3810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49395000 WRITING COORDINATES TO DCD FILE AT STEP 49395000 WRITING COORDINATES TO RESTART FILE AT STEP 49395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49395500 -202.319 -130.451 -72.5083 -130.451 36.467 -436.081 -72.5083 -436.081 862.776 GPRESSURE: 49395500 -47.3463 -234.604 -36.5935 -160.153 22.0243 -506.554 -73.1234 -334.49 772.532 PRESSAVG: 49395500 17.0883 -19.8291 92.6583 -19.8291 -77.9273 16.5648 92.6583 16.5648 4.82152 GPRESSAVG: 49395500 20.9257 -19.6429 93.1992 -21.8356 -78.5753 16.2479 91.2884 14.7382 5.27962 TIMING: 49395500 CPU: 73591.7, 0.0089256/step Wall: 73591.7, 0.0089256/step, 1.49876 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49395500 1892.3999 10420.0352 6874.4693 85.2713 -67866.1237 -524.4498 0.0000 0.0000 22167.5980 -26950.7999 313.2615 -49118.3979 -26786.6343 310.8550 232.3077 249.0701 311442.2144 -18.6725 -17.4566 LDB: ============= START OF LOAD BALANCING ============== 73595.5 LDB: ============== END OF LOAD BALANCING =============== 73595.5 LDB: =============== DONE WITH MIGRATION ================ 73595.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73595.8 LDB: Largest compute 2547 load 0.040534 is 13.5% of average load 0.301026 LDB: Average compute 0.011371 is 3.8% of average load 0.301026 LDB: TIME 73595.8 LOAD: AVG 0.301026 MAX 0.322195 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73595.8 LOAD: AVG 0.301026 MAX 0.322195 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73595.8 LOAD: AVG 0.301026 MAX 0.31875 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73595.8 LDB: =============== DONE WITH MIGRATION ================ 73595.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49396000 88.3714 236.62 133.817 236.62 -95.0633 -201.233 133.817 -201.233 717.612 GPRESSURE: 49396000 208.458 276.05 190.723 248.183 -58.2039 -125.999 -107.638 -191.398 572.164 PRESSAVG: 49396000 60.5395 -22.8535 64.4883 -22.8535 -3.91022 8.53864 64.4883 8.53864 -1.84108 GPRESSAVG: 49396000 61.6986 -22.2135 63.872 -24.0387 -4.79049 10.0066 62.6241 8.19659 -1.26632 TIMING: 49396000 CPU: 73596.2, 0.00885209/step Wall: 73596.2, 0.00885209/step, 1.48518 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49396000 1816.3071 10364.4285 6870.8633 78.0218 -67749.3853 -740.9653 0.0000 0.0000 22030.4967 -27330.2332 311.3241 -49360.7299 -27154.7079 309.9709 236.9735 240.8058 310197.1283 18.2627 18.5473 PRESSURE: 49396500 -490.36 214.071 -207.903 214.071 -1229.12 463.628 -207.903 463.628 -814.192 GPRESSURE: 49396500 -467.818 213.558 -319.409 42.6939 -1142.32 466.217 -232.176 365.363 -906.096 PRESSAVG: 49396500 21.3604 -20.7903 -8.79715 -20.7903 -81.2762 21.5759 -8.79715 21.5759 0.499276 GPRESSAVG: 49396500 21.6768 -20.6135 -10.5243 -21.9355 -81.8139 22.2576 -8.84498 23.206 -1.00665 TIMING: 49396500 CPU: 73600.6, 0.0088236/step Wall: 73600.6, 0.0088236/step, 1.47918 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49396500 1904.6543 10510.6449 6873.2503 82.0169 -67613.4550 -871.9936 0.0000 0.0000 21699.8850 -27414.9971 306.6520 -49114.8822 -27253.6855 310.3597 -844.5560 -838.7437 311742.5766 -19.8055 -20.3813 PRESSURE: 49397000 61.4595 438.211 165.898 438.211 400.529 -3.32043 165.898 -3.32043 230.668 GPRESSURE: 49397000 56.0608 495.663 212.513 446.505 496.703 89.691 189.165 75.3919 176.847 PRESSAVG: 49397000 23.7808 -42.5622 -11.6414 -42.5622 -89.0817 17.069 -11.6414 17.069 17.8426 GPRESSAVG: 49397000 24.7348 -40.9631 -10.753 -44.3526 -89.252 16.1264 -10.8561 17.6184 17.761 TIMING: 49397000 CPU: 73605, 0.00889201/step Wall: 73605, 0.00889201/step, 1.48941 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49397000 1864.4337 10347.7079 6920.3096 90.9684 -67781.0965 -775.4114 0.0000 0.0000 21823.4333 -27509.6549 308.3980 -49333.0882 -27343.1893 309.7648 230.8854 243.2034 310121.8127 -15.8194 -15.5854 LDB: ============= START OF LOAD BALANCING ============== 73609.6 LDB: ============== END OF LOAD BALANCING =============== 73609.6 LDB: =============== DONE WITH MIGRATION ================ 73609.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73610 LDB: Largest compute 116 load 0.039882 is 13.3% of average load 0.299543 LDB: Average compute 0.011375 is 3.8% of average load 0.299543 LDB: TIME 73610 LOAD: AVG 0.299543 MAX 0.31996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73610 LOAD: AVG 0.299543 MAX 0.31996 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73610 LOAD: AVG 0.299543 MAX 0.317231 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73610 LDB: =============== DONE WITH MIGRATION ================ 73610 Info: useSync: 1 useProxySync: 0 PRESSURE: 49397500 518.769 -310.225 353.764 -310.225 -121.837 302.323 353.764 302.323 -220.921 GPRESSURE: 49397500 450.934 -163.954 496.656 -309.147 -53.8927 211.505 544.259 466.886 -150.818 PRESSAVG: 49397500 -1.40935 -25.6189 -46.3748 -25.6189 -29.3964 79.6465 -46.3748 79.6465 -20.1335 GPRESSAVG: 49397500 0.333004 -25.2126 -44.7005 -25.3385 -31.2379 79.9028 -48.9161 77.7638 -21.963 TIMING: 49397500 CPU: 73609.5, 0.00890547/step Wall: 73609.5, 0.00890547/step, 1.49043 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49397500 1844.3417 10142.5169 6816.4002 81.1042 -67959.1383 -495.5304 0.0000 0.0000 22031.6669 -27538.6387 311.3406 -49570.3056 -27352.9507 308.9690 58.6703 82.0743 311483.0288 -16.9797 -17.6226 PRESSURE: 49398000 356.572 -94.7143 -237.86 -94.7143 -675.651 -437.396 -237.86 -437.396 -395.13 GPRESSURE: 49398000 215.403 -142.673 -274.625 -82.5936 -590.125 -269.758 -264.885 -417.704 -241.28 PRESSAVG: 49398000 21.2901 0.370798 -4.73567 0.370798 -14.0462 -8.13241 -4.73567 -8.13241 1.97681 GPRESSAVG: 49398000 21.6253 -1.20498 -4.0136 1.66106 -14.4542 -9.31137 -6.88319 -9.37258 2.12424 TIMING: 49398000 CPU: 73613.9, 0.00886922/step Wall: 73613.9, 0.00886922/step, 1.48313 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49398000 1906.7742 10302.1443 6856.5544 73.4153 -67518.5070 -736.8940 0.0000 0.0000 21852.6514 -27263.8615 308.8109 -49116.5129 -27091.5050 309.3935 -238.0695 -205.3341 312061.9056 3.0736 3.0985 PRESSURE: 49398500 121.76 -37.8217 95.2218 -37.8217 -292.68 15.5989 95.2218 15.5989 -66.6926 GPRESSURE: 49398500 -133.093 -71.8559 180.629 -161.113 -87.5825 -261.915 -57.9042 39.1642 3.53363 PRESSAVG: 49398500 44.376 -23.0907 -31.272 -23.0907 -16.7893 -45.8291 -31.272 -45.8291 24.0598 GPRESSAVG: 49398500 46.0795 -25.7361 -33.011 -23.6848 -16.731 -48.3221 -31.337 -47.3378 25.3215 TIMING: 49398500 CPU: 73618.3, 0.00885564/step Wall: 73618.3, 0.00885563/step, 1.47963 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49398500 1873.1835 10280.4434 6869.8875 74.5296 -67880.5274 -575.3052 0.0000 0.0000 21956.5350 -27401.2535 310.2789 -49357.7885 -27231.4819 310.2208 -79.2040 -72.3807 311287.5144 17.2155 18.2233 LDB: ============= START OF LOAD BALANCING ============== 73623.8 LDB: ============== END OF LOAD BALANCING =============== 73623.8 LDB: =============== DONE WITH MIGRATION ================ 73623.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73624.1 LDB: Largest compute 2532 load 0.038332 is 12.7% of average load 0.300841 LDB: Average compute 0.011373 is 3.8% of average load 0.300841 LDB: TIME 73624.2 LOAD: AVG 0.300841 MAX 0.321803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73624.2 LOAD: AVG 0.300841 MAX 0.321803 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73624.2 LOAD: AVG 0.300841 MAX 0.318216 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73624.2 LDB: =============== DONE WITH MIGRATION ================ 73624.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49399000 -654.119 276.837 -30.8511 276.837 151.211 146.014 -30.8511 146.014 383.528 GPRESSURE: 49399000 -483.107 284.221 -2.76466 497.11 -12.6899 124.167 -14.3974 178.444 304.066 PRESSAVG: 49399000 -5.02471 -8.05081 27.2107 -8.05081 -19.4539 -58.5846 27.2107 -58.5846 9.29958 GPRESSAVG: 49399000 -4.77321 -9.53827 27.9426 -10.9571 -20.3596 -58.4168 28.7419 -56.5357 8.48037 TIMING: 49399000 CPU: 73622.7, 0.00882476/step Wall: 73622.7, 0.00882476/step, 1.47325 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49399000 1880.4461 10398.6698 6807.0316 98.4031 -67740.4397 -753.7786 0.0000 0.0000 21677.7822 -27631.8855 306.3397 -49309.6677 -27461.5443 308.3984 -39.7932 -63.9104 310954.0136 -5.0597 -5.5508 PRESSURE: 49399500 860.653 -207.957 -218.708 -207.957 885.581 -126.87 -218.708 -126.87 1003.23 GPRESSURE: 49399500 954.431 41.737 -225.431 -194.617 906.343 -209.817 -88.7921 -227.847 985.15 PRESSAVG: 49399500 26.2799 5.02877 -14.0807 5.02877 9.41906 -11.8702 -14.0807 -11.8702 19.3076 GPRESSAVG: 49399500 25.9752 5.45762 -13.3987 5.57365 8.59496 -9.99922 -14.8839 -12.1294 19.6482 TIMING: 49399500 CPU: 73627.2, 0.008815/step Wall: 73627.2, 0.008815/step, 1.47039 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49399500 1850.5301 10267.9882 6809.4122 88.9588 -67880.5735 -505.9827 0.0000 0.0000 22008.0648 -27361.6021 311.0071 -49369.6669 -27192.5605 308.9869 916.4865 948.6410 310446.6434 18.3355 18.0728 WRITING COORDINATES TO DCD FILE AT STEP 49400000 WRITING COORDINATES TO RESTART FILE AT STEP 49400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49400000 -644.727 317.658 55.8453 317.658 114.35 127.356 55.8453 127.356 123.907 GPRESSURE: 49400000 -505.736 346.533 77.2204 262.926 81.6788 105.768 181.316 13.8579 72.5122 PRESSAVG: 49400000 -70.4168 20.5941 -17.3476 20.5941 47.1542 21.8862 -17.3476 21.8862 -19.7207 GPRESSAVG: 49400000 -70.8602 19.5586 -16.7359 18.6885 48.356 19.6921 -19.6549 19.2685 -20.5827 TIMING: 49400000 CPU: 73631.7, 0.00902183/step Wall: 73631.7, 0.00902183/step, 1.50364 hours remaining, 3769.523438 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: 49400000 1893.0494 10382.4594 6856.7354 78.3968 -67504.2065 -752.8162 0.0000 0.0000 22064.0686 -26982.3131 311.7985 -49046.3816 -26800.5413 311.0483 -135.4900 -117.1817 311843.3442 -14.3277 -14.3623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49400000 PRESSURE: 49400500 397.418 -38.3399 51.4891 -38.3399 -281.999 322.81 51.4891 322.81 -475.198 GPRESSURE: 49400500 108.809 -114.343 138.076 -74.77 -95.942 256.089 -4.98446 441.066 -345.686 PRESSAVG: 49400500 24.6494 15.5837 44.9437 15.5837 -7.10089 36.54 44.9437 36.54 7.34603 GPRESSAVG: 49400500 24.3212 15.4103 43.8765 15.2397 -8.50969 36.6248 45.8742 35.3587 7.10267 TIMING: 49400500 CPU: 73636.1, 0.00879253/step Wall: 73636.1, 0.00879253/step, 1.4642 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49400500 1907.2877 10355.6051 6819.1468 74.5175 -67864.3649 -580.1339 0.0000 0.0000 21906.1962 -27381.7456 309.5675 -49287.9418 -27212.4091 310.5718 -119.9264 -110.9398 311577.7826 8.2982 7.6381 LDB: ============= START OF LOAD BALANCING ============== 73638 LDB: ============== END OF LOAD BALANCING =============== 73638 LDB: =============== DONE WITH MIGRATION ================ 73638 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73638.4 LDB: Largest compute 2532 load 0.040539 is 13.5% of average load 0.299578 LDB: Average compute 0.011364 is 3.8% of average load 0.299578 LDB: TIME 73638.4 LOAD: AVG 0.299578 MAX 0.320795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73638.4 LOAD: AVG 0.299578 MAX 0.320795 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73638.4 LOAD: AVG 0.299578 MAX 0.317276 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73638.4 LDB: =============== DONE WITH MIGRATION ================ 73638.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49401000 120.624 55.8884 269.865 55.8884 -246.766 -429.603 269.865 -429.603 -44.9157 GPRESSURE: 49401000 48.3421 -14.7863 285.352 97.8695 -246.62 -407.026 53.7636 -350.544 111.968 PRESSAVG: 49401000 -29.639 15.8196 -34.6326 15.8196 6.93566 -47.8062 -34.6326 -47.8062 -15.5897 GPRESSAVG: 49401000 -30.1041 16.5092 -33.1644 16.4139 8.06921 -48.2526 -35.8679 -44.7247 -14.7372 TIMING: 49401000 CPU: 73640.5, 0.00885439/step Wall: 73640.5, 0.00885439/step, 1.47327 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49401000 1882.9086 10452.5369 6833.0500 90.7316 -67758.3400 -533.3774 0.0000 0.0000 21854.5942 -27177.8960 308.8383 -49032.4902 -27007.1772 310.4346 -57.0194 -28.7701 311180.8771 -12.7644 -12.2574 PRESSURE: 49401500 391.95 25.5095 17.6326 25.5095 83.263 270.108 17.6326 270.108 732.92 GPRESSURE: 49401500 342.137 58.3154 94.6637 154.528 206.801 402.474 8.14639 258.931 659.164 PRESSAVG: 49401500 37.3084 17.6683 -114.76 17.6683 -38.9758 -2.57692 -114.76 -2.57692 13.8619 GPRESSAVG: 49401500 36.7209 14.8183 -113.962 18.401 -37.5217 -1.79972 -113.532 -5.81166 13.391 TIMING: 49401500 CPU: 73644.9, 0.00887791/step Wall: 73644.9, 0.00887791/step, 1.47595 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49401500 1854.3776 10364.3028 6839.4427 76.5014 -68113.4980 -316.9495 0.0000 0.0000 22111.5695 -27184.2535 312.4698 -49295.8230 -27011.3846 309.9655 402.7112 402.7005 310938.3085 4.0649 4.1967 PRESSURE: 49402000 303.071 -306.856 -93.7219 -306.856 -107.201 -56.1005 -93.7219 -56.1005 189.774 GPRESSURE: 49402000 246.675 -278.863 -245.595 -182.904 -81.0696 -197.593 92.378 84.4081 289.043 PRESSAVG: 49402000 64.7638 23.0303 -59.7164 23.0303 -60.0044 6.31746 -59.7164 6.31746 -6.77316 GPRESSAVG: 49402000 63.3736 23.3016 -58.7939 24.0391 -59.2928 4.18976 -60.8796 7.05739 -7.05706 TIMING: 49402000 CPU: 73649.3, 0.00882447/step Wall: 73649.3, 0.00882447/step, 1.46584 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49402000 1795.7684 10466.7386 6859.1743 95.1314 -68183.1027 -303.1003 0.0000 0.0000 22182.1102 -27087.2802 313.4666 -49269.3904 -26917.5632 311.4541 128.5481 151.5497 311947.3416 -0.6713 -0.9921 LDB: ============= START OF LOAD BALANCING ============== 73652.2 LDB: ============== END OF LOAD BALANCING =============== 73652.2 LDB: =============== DONE WITH MIGRATION ================ 73652.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73652.5 LDB: Largest compute 280 load 0.038472 is 12.8% of average load 0.299744 LDB: Average compute 0.011341 is 3.8% of average load 0.299744 LDB: TIME 73652.5 LOAD: AVG 0.299744 MAX 0.322491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73652.5 LOAD: AVG 0.299744 MAX 0.322491 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73652.5 LOAD: AVG 0.299744 MAX 0.315872 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73652.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73652.5 PRESSURE: 49402500 -610.677 240.867 205.407 240.867 -610.615 192.537 205.407 192.537 32.8571 GPRESSURE: 49402500 -362.19 282.345 325.4 322.765 -528.64 146.702 30.9679 221.924 -195.882 PRESSAVG: 49402500 -36.0621 6.6515 -67.9489 6.6515 10.1387 61.2149 -67.9489 61.2149 5.79333 GPRESSAVG: 49402500 -33.9696 7.53976 -69.6655 4.49049 8.32852 61.9253 -66.3337 61.8922 5.84412 TIMING: 49402500 CPU: 73653.7, 0.00881172/step Wall: 73653.7, 0.00881172/step, 1.4625 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49402500 1870.5523 10457.7109 6812.1739 79.4748 -67460.0638 -826.3085 0.0000 0.0000 22066.9709 -26999.4895 311.8395 -49066.4605 -26830.4190 312.1012 -396.1448 -362.2375 309998.3648 -6.7100 -6.5990 PRESSURE: 49403000 -656.741 -115.458 -288.025 -115.458 324.073 -78.7294 -288.025 -78.7294 -558.251 GPRESSURE: 49403000 -831.901 -244.539 -342.3 -8.67724 350.199 -108.188 -297.02 -79.2441 -406.763 PRESSAVG: 49403000 -7.209 69.7267 -37.7137 69.7267 -7.39799 25.4523 -37.7137 25.4523 2.32222 GPRESSAVG: 49403000 -9.37305 68.6758 -40.1417 68.132 -4.7082 28.8837 -38.1589 24.9904 -0.382332 TIMING: 49403000 CPU: 73658.2, 0.00882064/step Wall: 73658.2, 0.00882064/step, 1.46276 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49403000 1816.8156 10422.2565 6853.0815 92.3481 -67544.5533 -798.8205 0.0000 0.0000 22096.5034 -27062.3687 312.2568 -49158.8720 -26886.2892 310.9982 -296.9732 -296.1551 312272.6036 -4.0949 -4.8212 PRESSURE: 49403500 279.447 154.37 127.856 154.37 326.394 -295.151 127.856 -295.151 22.2617 GPRESSURE: 49403500 241.564 144.824 216.88 133.533 532.545 -163.487 188.313 -36.0427 -74.9649 PRESSAVG: 49403500 -6.69733 52.539 -16.0814 52.539 -40.1704 39.5012 -16.0814 39.5012 8.18681 GPRESSAVG: 49403500 -7.63017 54.5673 -15.9541 52.2809 -40.837 37.5064 -14.6948 39.4145 8.36766 TIMING: 49403500 CPU: 73662.6, 0.00882853/step Wall: 73662.6, 0.00882853/step, 1.46284 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49403500 1882.8979 10297.1860 6876.8024 83.7704 -67665.9099 -611.1841 0.0000 0.0000 22031.0917 -27105.3456 311.3325 -49136.4374 -26930.6589 311.3287 209.3674 233.0481 310414.9792 -12.8936 -13.3665 LDB: ============= START OF LOAD BALANCING ============== 73666.3 LDB: ============== END OF LOAD BALANCING =============== 73666.3 LDB: =============== DONE WITH MIGRATION ================ 73666.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73666.6 LDB: Largest compute 280 load 0.040725 is 13.6% of average load 0.300248 LDB: Average compute 0.011356 is 3.8% of average load 0.300248 LDB: TIME 73666.6 LOAD: AVG 0.300248 MAX 0.325657 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73666.6 LOAD: AVG 0.300248 MAX 0.325657 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73666.6 LOAD: AVG 0.300248 MAX 0.317943 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73666.6 LDB: =============== DONE WITH MIGRATION ================ 73666.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49404000 503.246 -35.6869 -479.977 -35.6869 45.9293 -20.5614 -479.977 -20.5614 210.787 GPRESSURE: 49404000 491.99 104.577 -475.321 -74.6698 5.69751 43.9051 -399.886 3.60931 267.62 PRESSAVG: 49404000 -63.1186 19.411 -32.1217 19.411 -8.24019 -5.99599 -32.1217 -5.99599 -3.12532 GPRESSAVG: 49404000 -61.1145 18.5695 -34.6811 20.4364 -8.79199 -7.79808 -33.297 -7.28855 -2.14216 TIMING: 49404000 CPU: 73667, 0.00881266/step Wall: 73667, 0.00881266/step, 1.45898 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49404000 1898.1066 10443.2259 6933.9581 85.2873 -67868.3497 -613.1431 0.0000 0.0000 21990.8468 -27130.0681 310.7638 -49120.9149 -26962.2681 310.8638 253.3207 255.1024 311315.2182 -24.8280 -24.0162 PRESSURE: 49404500 -382.283 376.788 -44.5956 376.788 -343.411 -491.256 -44.5956 -491.256 43.449 GPRESSURE: 49404500 -471.006 259.302 8.12589 155.452 -115.066 -463.687 84.038 -565.811 40.7299 PRESSAVG: 49404500 -0.355094 15.4174 -1.68782 15.4174 -30.1294 -40.396 -1.68782 -40.396 29.3821 GPRESSAVG: 49404500 0.143964 14.3009 -0.120403 16.1906 -31.0937 -41.1362 -3.46753 -37.8242 29.7971 TIMING: 49404500 CPU: 73671.4, 0.00884918/step Wall: 73671.4, 0.00884918/step, 1.4638 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49404500 1841.9497 10549.5834 6788.0826 73.3533 -67643.2204 -791.5272 0.0000 0.0000 21841.0714 -27340.7072 308.6472 -49181.7786 -27172.4354 311.7210 -227.4150 -181.7806 312142.1439 -0.3675 -0.3842 WRITING COORDINATES TO DCD FILE AT STEP 49405000 WRITING COORDINATES TO RESTART FILE AT STEP 49405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49405000 -791.609 100.988 -44.3551 100.988 -253.968 237.538 -44.3551 237.538 -534.092 GPRESSURE: 49405000 -691.464 202.358 -45.2709 244.09 -150.012 250.68 -135.867 433.265 -690.265 PRESSAVG: 49405000 -12.1931 33.3121 -36.0108 33.3121 9.72964 41.8088 -36.0108 41.8088 -0.0133369 GPRESSAVG: 49405000 -12.0443 35.9456 -38.1134 32.2269 10.1237 41.5256 -36.0822 43.6642 -0.709555 TIMING: 49405000 CPU: 73675.8, 0.00887101/step Wall: 73675.8, 0.00887101/step, 1.46618 hours remaining, 3769.523438 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: 49405000 1881.6196 10309.8951 6849.0717 75.3026 -67446.6720 -970.1635 0.0000 0.0000 21952.4559 -27348.4906 310.2212 -49300.9465 -27176.3981 310.4742 -526.5562 -510.5801 310847.5950 -0.8256 -0.8767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49405000 LDB: ============= START OF LOAD BALANCING ============== 73680.4 LDB: ============== END OF LOAD BALANCING =============== 73680.4 LDB: =============== DONE WITH MIGRATION ================ 73680.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73680.8 LDB: Largest compute 110 load 0.040540 is 13.5% of average load 0.300473 LDB: Average compute 0.011357 is 3.8% of average load 0.300473 LDB: TIME 73680.8 LOAD: AVG 0.300473 MAX 0.320002 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73680.8 LOAD: AVG 0.300473 MAX 0.320002 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73680.8 LOAD: AVG 0.300473 MAX 0.318068 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73680.8 LDB: =============== DONE WITH MIGRATION ================ 73680.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49405500 -42.5125 335.878 -288.298 335.878 594.901 47.2679 -288.298 47.2679 349.785 GPRESSURE: 49405500 102.145 357.761 -294.103 459.515 557.145 88.1064 -343.125 13.0784 362.317 PRESSAVG: 49405500 35.9674 61.8404 -27.4453 61.8404 22.2039 6.87074 -27.4453 6.87074 9.5811 GPRESSAVG: 49405500 35.8171 63.1269 -28.739 62.795 21.3698 5.77513 -26.057 8.40726 10.8427 TIMING: 49405500 CPU: 73680.3, 0.0088648/step Wall: 73680.3, 0.0088648/step, 1.46392 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49405500 1912.6264 10264.3693 6903.8687 85.8761 -67783.3086 -700.8704 0.0000 0.0000 22148.7121 -27168.7262 312.9946 -49317.4384 -26989.0201 311.6927 300.7245 340.5355 309499.1054 22.5841 22.6765 PRESSURE: 49406000 15.73 -108.98 -39.0898 -108.98 -307.251 116.033 -39.0898 116.033 -64.1285 GPRESSURE: 49406000 -55.0544 -65.281 153.448 -156.85 -229.127 178.718 -57.6832 171.919 -90.7094 PRESSAVG: 49406000 -103.988 -28.5456 53.5108 -28.5456 6.39851 2.54265 53.5108 2.54265 -1.58674 GPRESSAVG: 49406000 -103.519 -28.1415 52.3405 -29.4462 6.13183 4.16011 52.837 4.24689 -2.33927 TIMING: 49406000 CPU: 73684.7, 0.00885467/step Wall: 73684.7, 0.00885467/step, 1.46102 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49406000 1902.3880 10386.1684 6875.9910 89.0413 -67948.3515 -456.8069 0.0000 0.0000 22037.9404 -27113.6292 311.4293 -49151.5697 -26941.7391 312.1079 -118.5497 -124.9635 310090.8064 -33.0588 -33.2420 PRESSURE: 49406500 171.286 -110.819 54.183 -110.819 3.6902 -9.40385 54.183 -9.40385 312.301 GPRESSURE: 49406500 232.151 -91.4061 1.23387 -207.199 35.7168 72.3419 -63.6805 77.2719 193.206 PRESSAVG: 49406500 -10.043 32.3318 -48.5417 32.3318 -65.7547 13.6381 -48.5417 13.6381 -11.1526 GPRESSAVG: 49406500 -10.6719 32.9917 -45.5841 34.8082 -64.6747 13.4433 -52.5393 12.5806 -14.0987 TIMING: 49406500 CPU: 73689.1, 0.00883694/step Wall: 73689.1, 0.00883694/step, 1.45687 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49406500 1837.0127 10245.4645 6881.6690 78.9175 -67750.5805 -719.8356 0.0000 0.0000 21932.7942 -27494.5583 309.9434 -49427.3524 -27325.2405 310.3441 162.4257 153.6914 310509.7336 -28.9834 -29.8151 LDB: ============= START OF LOAD BALANCING ============== 73694.6 LDB: ============== END OF LOAD BALANCING =============== 73694.6 LDB: =============== DONE WITH MIGRATION ================ 73694.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73694.9 LDB: Largest compute 109 load 0.040488 is 13.4% of average load 0.301451 LDB: Average compute 0.011418 is 3.8% of average load 0.301451 LDB: TIME 73694.9 LOAD: AVG 0.301451 MAX 0.322149 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73695 LOAD: AVG 0.301451 MAX 0.322149 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73695 LOAD: AVG 0.301451 MAX 0.319203 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73695 LDB: =============== DONE WITH MIGRATION ================ 73695 Info: useSync: 1 useProxySync: 0 PRESSURE: 49407000 -310.1 13.4614 75.3204 13.4614 -130.712 287.976 75.3204 287.976 -11.2094 GPRESSURE: 49407000 -252.315 117.316 24.357 21.9529 -115.828 276.473 -128.791 340.842 -80.6331 PRESSAVG: 49407000 -23.8353 19.7005 -35.6389 19.7005 13.5686 -11.3069 -35.6389 -11.3069 6.33734 GPRESSAVG: 49407000 -23.0607 19.0152 -34.174 18.0073 10.434 -10.6738 -33.9793 -9.94359 7.82061 TIMING: 49407000 CPU: 73693.5, 0.00885169/step Wall: 73693.5, 0.00885169/step, 1.45807 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49407000 1818.9205 10472.4252 6830.8142 79.5167 -67721.7140 -767.2319 0.0000 0.0000 21797.2418 -27490.0275 308.0278 -49287.2693 -27314.9284 309.6402 -150.6738 -149.5921 310493.9423 -1.3098 -1.6020 PRESSURE: 49407500 -650.802 127.583 -389.108 127.583 -470.128 -234.355 -389.108 -234.355 -124.847 GPRESSURE: 49407500 -575.591 101.78 -437.2 340.439 -358.969 -145.624 -348.894 -304.158 -302.395 PRESSAVG: 49407500 -11.644 12.1051 58.5404 12.1051 -27.3586 42.8846 58.5404 42.8846 -6.84091 GPRESSAVG: 49407500 -9.26071 10.2755 58.4282 13.2853 -27.3284 43.0911 59.8613 40.1726 -7.39759 TIMING: 49407500 CPU: 73698, 0.00883346/step Wall: 73698, 0.00883346/step, 1.45384 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49407500 1852.4725 10399.8450 6840.5861 83.1113 -67860.0688 -774.3560 0.0000 0.0000 21817.1988 -27641.2111 308.3099 -49458.4099 -27459.6410 308.7498 -415.2589 -412.3184 310863.8587 -15.2812 -14.6622 PRESSURE: 49408000 247.471 -106.532 24.7885 -106.532 -243.542 272.38 24.7885 272.38 -572.563 GPRESSURE: 49408000 141.433 -170.371 -21.1545 -302.304 2.14984 72.17 27.488 216.258 -619.384 PRESSAVG: 49408000 -45.2532 2.5942 15.8014 2.5942 42.6449 13.3956 15.8014 13.3956 -12.5775 GPRESSAVG: 49408000 -46.6739 1.53049 16.3396 1.36027 42.032 11.3135 15.1167 14.4565 -12.2336 TIMING: 49408000 CPU: 73702.4, 0.0088766/step Wall: 73702.4, 0.0088766/step, 1.45971 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49408000 1872.0494 10330.6160 6870.8707 82.2406 -67932.9675 -755.3948 0.0000 0.0000 21925.3294 -27607.2562 309.8379 -49532.5855 -27434.1534 309.7719 -189.5449 -158.6002 310134.4045 -5.0619 -5.6252 PRESSURE: 49408500 -829.367 111.463 272.169 111.463 52.6898 -217.992 272.169 -217.992 -357.01 GPRESSURE: 49408500 -732.076 -29.6488 346.372 46.2347 -44.9663 -111.757 190.73 -235.93 -292.253 PRESSAVG: 49408500 9.15878 -45.7919 -16.9153 -45.7919 -13.9201 7.58656 -16.9153 7.58656 -8.80417 GPRESSAVG: 49408500 11.0464 -45.5184 -15.868 -47.3836 -15.3153 8.37373 -17.3857 6.47821 -8.8357 TIMING: 49408500 CPU: 73706.8, 0.00885912/step Wall: 73706.8, 0.00885913/step, 1.4556 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49408500 1923.2549 10274.3266 6877.9119 88.4837 -67656.8778 -850.3450 0.0000 0.0000 21792.7850 -27550.4606 307.9648 -49343.2457 -27382.5985 308.7811 -377.8958 -356.4319 309561.6025 -4.5218 -4.3682 LDB: ============= START OF LOAD BALANCING ============== 73708.8 LDB: ============== END OF LOAD BALANCING =============== 73708.8 LDB: =============== DONE WITH MIGRATION ================ 73708.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73709.1 LDB: Largest compute 280 load 0.041441 is 13.8% of average load 0.300762 LDB: Average compute 0.011386 is 3.8% of average load 0.300762 LDB: TIME 73709.1 LOAD: AVG 0.300762 MAX 0.321735 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73709.1 LOAD: AVG 0.300762 MAX 0.321735 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73709.1 LOAD: AVG 0.300762 MAX 0.318733 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73709.1 LDB: =============== DONE WITH MIGRATION ================ 73709.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49409000 178.036 -409.797 353.08 -409.797 189.348 3.00035 353.08 3.00035 -308.003 GPRESSURE: 49409000 90.623 -173.703 226.598 -455.331 307.882 30.1079 523.532 114.768 -248.258 PRESSAVG: 49409000 44.4183 -29.5621 32.8414 -29.5621 -50.3245 36.4657 32.8414 36.4657 14.6007 GPRESSAVG: 49409000 45.4227 -28.4206 31.8475 -30.6114 -49.8353 34.5588 34.828 37.7459 14.1129 TIMING: 49409000 CPU: 73711.2, 0.0088416/step Wall: 73711.2, 0.00884159/step, 1.45149 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49409000 1869.8499 10422.6350 6875.5771 87.5531 -67541.4306 -704.4983 0.0000 0.0000 21918.2349 -27072.0789 309.7376 -48990.3138 -26897.5293 310.2471 19.7937 50.0823 310245.5223 2.8982 3.2334 PRESSURE: 49409500 -3.33183 -137.043 -30.6461 -137.043 421.109 75.9399 -30.6461 75.9399 -104.431 GPRESSURE: 49409500 52.4188 -127.386 -67.0105 -27.2543 428.861 21.0667 102.24 125.916 -92.0051 PRESSAVG: 49409500 68.9715 -62.9648 6.97253 -62.9648 -24.5439 -39.5447 6.97253 -39.5447 -0.542385 GPRESSAVG: 49409500 67.3565 -62.415 5.79237 -62.0902 -23.9828 -38.5978 7.39466 -40.1071 -2.10427 TIMING: 49409500 CPU: 73715.7, 0.00885548/step Wall: 73715.7, 0.00885548/step, 1.45254 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49409500 1875.3971 10439.9303 6844.4188 81.5606 -67763.0759 -737.1311 0.0000 0.0000 22018.9498 -27239.9505 311.1609 -49258.9003 -27074.5120 310.8978 104.4485 129.7582 310400.0443 14.6284 13.7565 WRITING COORDINATES TO DCD FILE AT STEP 49410000 WRITING COORDINATES TO RESTART FILE AT STEP 49410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49410000 -578.816 -62.2338 -17.3865 -62.2338 119.476 339.196 -17.3865 339.196 -299.058 GPRESSURE: 49410000 -482.299 -27.7863 109.979 -136.865 -99.302 271.615 -418.181 218.597 -153.109 PRESSAVG: 49410000 1.19457 -30.9006 3.89115 -30.9006 8.54558 29.2819 3.89115 29.2819 -10.4802 GPRESSAVG: 49410000 0.837524 -32.1458 5.2115 -29.741 7.26867 30.0297 3.96313 27.3951 -10.4621 TIMING: 49410000 CPU: 73720.1, 0.00886069/step Wall: 73720.1, 0.00886069/step, 1.45217 hours remaining, 3769.523438 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: 49410000 1877.8017 10489.2433 6850.0097 85.8244 -67362.3967 -833.3478 0.0000 0.0000 22053.4871 -26839.3782 311.6490 -48892.8653 -26672.7008 310.8008 -252.7995 -244.9033 310929.1315 -0.2467 -0.7853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49410000 LDB: ============= START OF LOAD BALANCING ============== 73722.9 LDB: ============== END OF LOAD BALANCING =============== 73722.9 LDB: =============== DONE WITH MIGRATION ================ 73722.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73723.3 LDB: Largest compute 2547 load 0.040730 is 13.6% of average load 0.300224 LDB: Average compute 0.011385 is 3.8% of average load 0.300224 LDB: TIME 73723.3 LOAD: AVG 0.300224 MAX 0.323946 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73723.3 LOAD: AVG 0.300224 MAX 0.323946 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73723.3 LOAD: AVG 0.300224 MAX 0.317421 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73723.3 LDB: =============== DONE WITH MIGRATION ================ 73723.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49410500 422.561 -4.55665 -45.0074 -4.55665 9.82879 124.74 -45.0074 124.74 -151.146 GPRESSURE: 49410500 378.957 -130.132 -71.9184 82.3288 52.1485 182.396 -87.5814 -87.4756 -90.3458 PRESSAVG: 49410500 -48.5803 -34.8206 -6.49745 -34.8206 23.4511 17.8647 -6.49745 17.8647 24.0162 GPRESSAVG: 49410500 -48.2032 -32.545 -6.06086 -33.2698 22.9264 17.1109 -7.62948 17.2989 23.8824 TIMING: 49410500 CPU: 73724.5, 0.00883182/step Wall: 73724.5, 0.00883182/step, 1.44621 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49410500 1928.4152 10493.4178 6861.6970 82.3205 -67812.2203 -588.5670 0.0000 0.0000 22134.4462 -26900.4907 312.7930 -49034.9369 -26727.9987 312.4731 93.7481 113.5864 309998.7852 -0.3710 -0.4648 PRESSURE: 49411000 -98.361 -247.886 121.275 -247.886 72.2672 220.427 121.275 220.427 37.3776 GPRESSURE: 49411000 -100.66 -168.673 242.107 -183.455 -4.68054 196.283 210.652 8.90603 138.114 PRESSAVG: 49411000 7.46056 9.88488 61.2898 9.88488 22.2812 38.2101 61.2898 38.2101 17.9466 GPRESSAVG: 49411000 5.39486 10.0872 63.2883 8.50368 21.1548 35.9795 59.7877 36.9705 16.7026 TIMING: 49411000 CPU: 73728.9, 0.00881415/step Wall: 73728.9, 0.00881415/step, 1.44209 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49411000 1875.0750 10472.3256 6902.7134 85.9217 -67449.0678 -914.8788 0.0000 0.0000 22074.3641 -26953.5468 311.9440 -49027.9109 -26784.3599 312.7767 3.7612 10.9247 309684.2496 15.8961 14.4174 PRESSURE: 49411500 155.72 -128.833 -101.641 -128.833 95.7182 102.117 -101.641 102.117 333.726 GPRESSURE: 49411500 187.539 -191.995 -155.007 -127.277 70.339 31.2957 -127.351 127.33 427.235 PRESSAVG: 49411500 -34.0024 -13.5486 -2.3216 -13.5486 14.7885 47.0743 -2.3216 47.0743 27.5027 GPRESSAVG: 49411500 -32.2695 -14.5158 -3.83038 -11.9373 14.8381 47.0023 -0.48288 46.9944 28.0696 TIMING: 49411500 CPU: 73733.4, 0.00885755/step Wall: 73733.4, 0.00885755/step, 1.44796 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49411500 1851.2620 10229.7509 6824.9536 85.0508 -67605.0329 -683.4087 0.0000 0.0000 22014.9041 -27282.5201 311.1037 -49297.4242 -27100.1175 310.4510 195.0547 228.3709 310574.4182 2.7630 3.5461 LDB: ============= START OF LOAD BALANCING ============== 73737.1 LDB: ============== END OF LOAD BALANCING =============== 73737.1 LDB: =============== DONE WITH MIGRATION ================ 73737.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73737.4 LDB: Largest compute 110 load 0.040283 is 13.4% of average load 0.299925 LDB: Average compute 0.011377 is 3.8% of average load 0.299925 LDB: TIME 73737.4 LOAD: AVG 0.299925 MAX 0.332168 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73737.4 LOAD: AVG 0.299925 MAX 0.332168 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73737.4 LOAD: AVG 0.299925 MAX 0.316642 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73737.5 LDB: =============== DONE WITH MIGRATION ================ 73737.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49412000 -148.108 -141.5 0.180938 -141.5 -415.218 -326.665 0.180938 -326.665 -155.468 GPRESSURE: 49412000 -221.562 -45.2313 -80.8195 24.7409 -496.094 -277.842 -32.5333 -137.121 8.69111 PRESSAVG: 49412000 -43.0845 -5.90359 12.7601 -5.90359 77.8986 61.1473 12.7601 61.1473 -33.4824 GPRESSAVG: 49412000 -44.144 -4.69905 11.7104 -5.92114 78.3272 62.5535 10.0366 62.1115 -33.3028 TIMING: 49412000 CPU: 73737.8, 0.00889842/step Wall: 73737.8, 0.00889842/step, 1.45341 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49412000 1854.4844 10305.8695 6830.9242 82.2207 -67466.2385 -822.9769 0.0000 0.0000 21954.1132 -27261.6034 310.2447 -49215.7166 -27087.4000 309.6110 -239.5979 -236.3214 310729.6516 0.4439 0.2935 PRESSURE: 49412500 146.768 105.247 67.734 105.247 -6.42497 28.602 67.734 28.602 163.663 GPRESSURE: 49412500 144.278 -104.344 103.08 113.888 158.883 104.396 204.867 -92.3721 64.8186 PRESSAVG: 49412500 -39.9402 -10.4103 89.8045 -10.4103 95.6221 4.64253 89.8045 4.64253 8.57461 GPRESSAVG: 49412500 -38.7269 -11.4521 89.9894 -9.88776 94.591 6.19821 89.4886 4.30807 7.75097 TIMING: 49412500 CPU: 73742.3, 0.00888823/step Wall: 73742.3, 0.00888823/step, 1.45051 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49412500 1820.2590 10403.0078 6900.2015 79.4048 -67780.0199 -622.9186 0.0000 0.0000 22036.6496 -27163.4158 311.4110 -49200.0654 -26990.0326 310.9881 101.3352 122.6599 309614.3391 21.4188 21.2050 PRESSURE: 49413000 76.1008 -176.839 -327.716 -176.839 11.0202 -424.13 -327.716 -424.13 -20.5611 GPRESSURE: 49413000 78.2857 -70.1695 -246.183 -40.1048 121.051 -289.701 -168.205 -506.88 -93.0068 PRESSAVG: 49413000 -97.0179 0.326855 71.0711 0.326855 57.8611 37.8611 71.0711 37.8611 9.52245 GPRESSAVG: 49413000 -97.0905 0.743181 69.9086 2.55855 58.9493 34.545 71.5417 37.986 9.36426 TIMING: 49413000 CPU: 73746.7, 0.00884902/step Wall: 73746.7, 0.00884902/step, 1.44288 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49413000 1903.1140 10351.0283 6819.2537 85.7915 -67830.7294 -495.8327 0.0000 0.0000 21935.5848 -27231.7898 309.9828 -49167.3746 -27059.4384 310.7853 22.1867 35.4433 309899.1930 -9.8781 -9.5923 LDB: ============= START OF LOAD BALANCING ============== 73751.3 LDB: ============== END OF LOAD BALANCING =============== 73751.3 LDB: =============== DONE WITH MIGRATION ================ 73751.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73751.6 LDB: Largest compute 2533 load 0.039147 is 13.0% of average load 0.300203 LDB: Average compute 0.011398 is 3.8% of average load 0.300203 LDB: TIME 73751.6 LOAD: AVG 0.300203 MAX 0.322522 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73751.6 LOAD: AVG 0.300203 MAX 0.322522 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73751.6 LOAD: AVG 0.300203 MAX 0.315002 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73751.6 LDB: =============== DONE WITH MIGRATION ================ 73751.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49413500 265.312 -170.87 349.755 -170.87 -91.6461 25.7943 349.755 25.7943 -283.697 GPRESSURE: 49413500 40.0449 -259.203 398.424 -124.431 160.777 -61.8382 343.297 258.467 -200.45 PRESSAVG: 49413500 -92.0975 -60.4818 1.94613 -60.4818 83.5702 -10.7407 1.94613 -10.7407 -13.8922 GPRESSAVG: 49413500 -90.9836 -59.7946 3.69661 -60.2951 82.0701 -8.17982 3.52546 -11.2339 -13.3364 TIMING: 49413500 CPU: 73751.1, 0.00887236/step Wall: 73751.1, 0.00887236/step, 1.44546 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49413500 1893.3054 10437.2796 6774.7732 84.9884 -67724.2481 -696.6664 0.0000 0.0000 21950.4948 -27280.0731 310.1935 -49230.5678 -27105.4800 310.5544 -36.6768 0.1238 308933.8470 -7.4732 -7.4166 PRESSURE: 49414000 84.4467 -201.338 48.7692 -201.338 -120.323 7.83856 48.7692 7.83856 19.2517 GPRESSURE: 49414000 121.63 -162.537 -21.0724 -56.0764 -72.222 13.331 112.441 53.7197 -19.3434 PRESSAVG: 49414000 49.0545 -18.6367 13.1944 -18.6367 10.1557 28.296 13.1944 28.296 20.7775 GPRESSAVG: 49414000 49.6845 -16.9871 13.8747 -19.7846 9.06609 28.8916 11.7058 28.725 19.8137 TIMING: 49414000 CPU: 73755.5, 0.00882283/step Wall: 73755.5, 0.00882283/step, 1.43616 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49414000 1894.2770 10280.2564 6870.2910 82.6472 -67763.9011 -605.3356 0.0000 0.0000 21842.3967 -27399.3684 308.6659 -49241.7652 -27226.1882 310.5527 -5.5417 10.0215 310606.0014 26.6626 26.1881 PRESSURE: 49414500 271.71 -25.4996 111.733 -25.4996 72.9096 -0.489499 111.733 -0.489499 209.917 GPRESSURE: 49414500 234.489 -136.885 113.065 90.0143 180.035 59.7616 142.235 -22.8726 229.766 PRESSAVG: 49414500 -54.8442 8.06637 72.8398 8.06637 69.286 -0.0799195 72.8398 -0.0799195 -28.5509 GPRESSAVG: 49414500 -54.423 6.195 73.2255 8.2337 68.5729 -2.17197 73.4474 1.0995 -29.0649 TIMING: 49414500 CPU: 73759.9, 0.00881017/step Wall: 73759.9, 0.00881016/step, 1.43288 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49414500 1864.9546 10315.7170 6872.8919 88.7496 -67693.7143 -681.0148 0.0000 0.0000 22037.6036 -27194.8124 311.4245 -49232.4160 -27031.3595 309.2451 184.8456 214.7631 310721.9541 -4.7031 -4.9717 LDB: ============= START OF LOAD BALANCING ============== 73765.4 LDB: ============== END OF LOAD BALANCING =============== 73765.4 LDB: =============== DONE WITH MIGRATION ================ 73765.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73765.7 LDB: Largest compute 2533 load 0.038743 is 12.9% of average load 0.300818 LDB: Average compute 0.011403 is 3.8% of average load 0.300818 LDB: TIME 73765.7 LOAD: AVG 0.300818 MAX 0.322177 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73765.7 LOAD: AVG 0.300818 MAX 0.322177 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73765.7 LOAD: AVG 0.300818 MAX 0.318507 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73765.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73765.7 WRITING COORDINATES TO DCD FILE AT STEP 49415000 WRITING COORDINATES TO RESTART FILE AT STEP 49415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49415000 -116.918 -122.759 -42.6244 -122.759 -746.076 -57.1275 -42.6244 -57.1275 53.1347 GPRESSURE: 49415000 -74.95 -66.513 -176.872 -94.4871 -723.191 -164.065 38.1405 -211.739 65.4049 PRESSAVG: 49415000 15.0796 -2.13721 86.6425 -2.13721 31.4608 49.3457 86.6425 49.3457 -7.7042 GPRESSAVG: 49415000 15.2569 -2.19165 87.6965 -4.36119 30.543 48.0743 88.9432 47.8615 -7.97442 TIMING: 49415000 CPU: 73764.4, 0.00887518/step Wall: 73764.4, 0.00887519/step, 1.44222 hours remaining, 3769.523438 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: 49415000 1786.0393 10407.4646 6858.0280 77.3860 -67561.6624 -787.7143 0.0000 0.0000 21887.8054 -27332.6533 309.3076 -49220.4587 -27157.2755 310.1447 -269.9531 -244.2452 310684.8434 12.9454 12.6085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49415000 PRESSURE: 49415500 -110.822 420.189 -156.828 420.189 -165.912 139.56 -156.828 139.56 -663.351 GPRESSURE: 49415500 -164.052 286.041 -265.531 324.486 -248.542 311.234 -98.736 27.2508 -547.872 PRESSAVG: 49415500 -5.77098 37.0296 53.7046 37.0296 -30.5224 24.9911 53.7046 24.9911 3.10693 GPRESSAVG: 49415500 -5.80108 38.1132 55.2252 37.4776 -28.5381 26.5047 52.9822 25.35 4.39248 TIMING: 49415500 CPU: 73768.8, 0.00879104/step Wall: 73768.8, 0.00879104/step, 1.42732 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49415500 1876.8013 10490.0419 6804.5607 76.4454 -67751.0286 -638.8335 0.0000 0.0000 21830.7312 -27311.2817 308.5011 -49142.0129 -27146.9100 309.3559 -313.3616 -320.1549 309908.2801 -11.0621 -9.9822 PRESSURE: 49416000 655.782 -3.64228 123.658 -3.64228 -224.124 -33.0452 123.658 -33.0452 -254.147 GPRESSURE: 49416000 577.859 -130.594 195.752 -42.3746 -217.174 -103.512 79.4908 12.4622 -108.544 PRESSAVG: 49416000 25.8978 -4.83495 52.7053 -4.83495 18.737 46.1329 52.7053 46.1329 39.3673 GPRESSAVG: 49416000 26.9585 -8.16967 51.7629 -3.29385 19.0506 46.4351 53.3627 48.2579 39.1089 TIMING: 49416000 CPU: 73773.2, 0.00886892/step Wall: 73773.2, 0.00886892/step, 1.43874 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49416000 1846.3518 10362.5540 6845.2824 77.9185 -67911.8502 -650.9928 0.0000 0.0000 21990.5632 -27440.1731 310.7598 -49430.7363 -27260.3604 310.4565 59.1703 84.0471 310393.0965 28.0007 28.3727 PRESSURE: 49416500 269.668 187.247 -87.7349 187.247 -144.278 33.7518 -87.7349 33.7518 -124.54 GPRESSURE: 49416500 299.218 102.23 -106.977 17.641 -29.2957 -94.4328 -198.466 -96.7477 -227.755 PRESSAVG: 49416500 -40.4901 25.3469 27.7827 25.3469 36.4599 26.1103 27.7827 26.1103 12.2182 GPRESSAVG: 49416500 -37.9203 24.9831 28.4558 25.9483 35.4641 23.8513 29.0898 26.9915 13.0948 TIMING: 49416500 CPU: 73777.6, 0.00885019/step Wall: 73777.6, 0.00885019/step, 1.43447 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49416500 1888.9028 10369.5670 6852.9104 78.0230 -67586.6241 -764.6980 0.0000 0.0000 21717.9692 -27443.9497 306.9076 -49161.9189 -27270.0334 309.2673 0.2833 14.0558 310138.9975 2.7293 3.5462 LDB: ============= START OF LOAD BALANCING ============== 73779.6 LDB: ============== END OF LOAD BALANCING =============== 73779.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73779.6 LDB: ============= START OF LOAD BALANCING ============== 73779.9 LDB: Largest compute 2474 load 0.038249 is 12.7% of average load 0.300825 LDB: Average compute 0.011397 is 3.8% of average load 0.300825 LDB: TIME 73779.9 LOAD: AVG 0.300825 MAX 0.326038 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73779.9 LOAD: AVG 0.300825 MAX 0.326038 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73779.9 LOAD: AVG 0.300825 MAX 0.318726 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73779.9 LDB: =============== DONE WITH MIGRATION ================ 73779.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49417000 173.146 -201.348 -12.2147 -201.348 -247.622 365.467 -12.2147 365.467 6.29451 GPRESSURE: 49417000 152.893 -131.369 51.5165 -275.874 -141.58 399.05 91.9859 363.562 66.9608 PRESSAVG: 49417000 25.8835 6.12642 52.2958 6.12642 42.7659 31.3626 52.2958 31.3626 -22.4912 GPRESSAVG: 49417000 24.4646 8.50963 53.5574 5.55102 42.204 29.0096 51.5458 31.1171 -22.1803 TIMING: 49417000 CPU: 73782.1, 0.00886735/step Wall: 73782.1, 0.00886735/step, 1.43602 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49417000 1737.3730 10286.7187 6833.6306 81.3014 -67830.1758 -548.5684 0.0000 0.0000 21859.5938 -27580.1267 308.9090 -49439.7204 -27405.6145 310.2391 -22.7271 26.0912 310586.2875 15.3861 14.8294 PRESSURE: 49417500 -335.678 -8.91364 -63.2816 -8.91364 10.0858 103.119 -63.2816 103.119 -435.413 GPRESSURE: 49417500 -251.022 123.458 20.7408 -53.0354 -65.4824 260.744 -74.0557 29.8557 -406.027 PRESSAVG: 49417500 17.1444 80.7959 19.8265 80.7959 -17.3051 53.8342 19.8265 53.8342 -4.99627 GPRESSAVG: 49417500 17.3932 80.0505 21.1282 79.5186 -18.1832 55.876 19.9108 56.4239 -5.4826 TIMING: 49417500 CPU: 73786.5, 0.00881809/step Wall: 73786.5, 0.00881809/step, 1.42682 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49417500 1875.4011 10411.1624 6928.4063 84.8514 -67746.9008 -682.6930 0.0000 0.0000 21856.9763 -27272.7963 308.8720 -49129.7726 -27114.8370 309.5034 -253.6684 -240.8441 310503.6442 -1.7190 -2.0909 PRESSURE: 49418000 454.694 -315.664 -37.3577 -315.664 350.631 208.36 -37.3577 208.36 341.569 GPRESSURE: 49418000 456.903 -304.275 -38.6372 -295.339 476.755 239.8 78.281 134.77 288.95 PRESSAVG: 49418000 -35.5554 -19.9886 -6.07981 -19.9886 2.47258 39.7983 -6.07981 39.7983 -37.6712 GPRESSAVG: 49418000 -37.4536 -21.2956 -7.77936 -18.8918 5.18518 39.7202 -5.63492 38.8473 -40.0202 TIMING: 49418000 CPU: 73790.9, 0.00882765/step Wall: 73790.9, 0.00882765/step, 1.42714 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49418000 1832.2773 10389.6338 6844.2633 85.0791 -67848.8025 -642.0997 0.0000 0.0000 22039.9125 -27299.7362 311.4571 -49339.6487 -27128.1910 310.5071 382.2978 407.5359 310415.3511 -23.5847 -24.0962 LDB: ============= START OF LOAD BALANCING ============== 73793.7 LDB: ============== END OF LOAD BALANCING =============== 73793.7 LDB: =============== DONE WITH MIGRATION ================ 73793.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73794.1 LDB: Largest compute 2547 load 0.040004 is 13.4% of average load 0.299577 LDB: Average compute 0.011307 is 3.8% of average load 0.299577 LDB: TIME 73794.1 LOAD: AVG 0.299577 MAX 0.322134 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73794.1 LOAD: AVG 0.299577 MAX 0.322134 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73794.1 LOAD: AVG 0.299577 MAX 0.314944 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73794.1 LDB: =============== DONE WITH MIGRATION ================ 73794.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49418500 159.364 -63.0908 590.463 -63.0908 488.385 23.4383 590.463 23.4383 578.647 GPRESSURE: 49418500 256.317 -46.2131 410.571 217.429 497.848 46.9978 483.594 -43.5052 554.03 PRESSAVG: 49418500 -10.0263 -82.9162 -16.5128 -82.9162 41.7902 1.77831 -16.5128 1.77831 14.8141 GPRESSAVG: 49418500 -11.2196 -81.4776 -19.4022 -81.5311 38.2374 1.34475 -14.3103 3.07768 16.094 TIMING: 49418500 CPU: 73795.3, 0.00886853/step Wall: 73795.3, 0.00886853/step, 1.43251 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49418500 1899.0351 10381.5683 6880.9780 89.1901 -67695.1920 -624.0772 0.0000 0.0000 22001.3782 -27067.1196 310.9126 -49068.4977 -26897.2544 311.1035 408.7986 436.0651 311542.9472 15.5260 14.3706 PRESSURE: 49419000 -523.468 -218.784 -318.674 -218.784 -75.5213 199.571 -318.674 199.571 512.302 GPRESSURE: 49419000 -502.189 -121.613 -87.2152 -133.159 -33.768 172.34 -560.208 59.5717 524.079 PRESSAVG: 49419000 -20.9874 -79.4468 -6.4929 -79.4468 -8.84646 3.89964 -6.4929 3.89964 -6.39062 GPRESSAVG: 49419000 -21.7177 -78.051 -5.4596 -81.0045 -7.16073 3.56356 -9.08147 6.25176 -6.52441 TIMING: 49419000 CPU: 73799.7, 0.00882511/step Wall: 73799.7, 0.00882511/step, 1.42427 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49419000 1885.5960 10345.0627 6869.1994 88.9912 -67581.9781 -671.5214 0.0000 0.0000 22089.4694 -26975.1808 312.1574 -49064.6502 -26798.4529 311.2484 -28.8958 -3.9594 311130.0627 -12.0748 -11.8009 PRESSURE: 49419500 -114.138 190.147 -164.278 190.147 307.266 189.054 -164.278 189.054 250.101 GPRESSURE: 49419500 -119.213 445.107 -134.161 61.7575 438.186 85.0049 -142.46 130.418 207.051 PRESSAVG: 49419500 -57.4448 -96.8687 23.277 -96.8687 52.6248 24.0213 23.277 24.0213 3.29393 GPRESSAVG: 49419500 -59.3358 -96.6254 22.6805 -97.9821 51.3708 24.471 24.8023 26.7559 4.24738 TIMING: 49419500 CPU: 73804.1, 0.00884218/step Wall: 73804.1, 0.00884218/step, 1.4258 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49419500 1840.3618 10316.3510 6856.3590 76.6281 -67559.9418 -683.1749 0.0000 0.0000 21967.9659 -27185.4509 310.4404 -49153.4168 -27011.4772 310.6309 147.7429 175.3411 310852.9336 -0.5087 -1.2392 LDB: ============= START OF LOAD BALANCING ============== 73807.9 LDB: ============== END OF LOAD BALANCING =============== 73807.9 LDB: =============== DONE WITH MIGRATION ================ 73807.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73808.2 LDB: Largest compute 123 load 0.040896 is 13.6% of average load 0.300258 LDB: Average compute 0.011351 is 3.8% of average load 0.300258 LDB: TIME 73808.2 LOAD: AVG 0.300258 MAX 0.325078 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73808.2 LOAD: AVG 0.300258 MAX 0.325078 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73808.2 LOAD: AVG 0.300258 MAX 0.317133 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73808.2 LDB: =============== DONE WITH MIGRATION ================ 73808.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49420000 WRITING COORDINATES TO RESTART FILE AT STEP 49420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49420000 102.121 -87.6671 81.5742 -87.6671 -115.752 -74.4029 81.5742 -74.4029 -484.017 GPRESSURE: 49420000 137.037 -109.92 58.6698 -291.08 -201.583 -77.007 68.9525 -41.2347 -352.974 PRESSAVG: 49420000 -6.67354 -3.07716 -47.0979 -3.07716 39.2237 -24.4839 -47.0979 -24.4839 16.5858 GPRESSAVG: 49420000 -4.86395 -4.10403 -47.9175 -3.06373 41.3826 -23.1308 -47.8891 -26.5124 15.8317 TIMING: 49420000 CPU: 73808.6, 0.00888124/step Wall: 73808.6, 0.00888124/step, 1.43087 hours remaining, 3769.523438 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: 49420000 1883.3461 10303.5272 6835.2096 86.0858 -67778.1826 -636.5907 0.0000 0.0000 21897.7207 -27408.8840 309.4477 -49306.6047 -27244.7014 309.8120 -165.8827 -139.1731 310876.2759 16.3787 17.4501 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49420000 PRESSURE: 49420500 -87.817 -196.484 -72.6143 -196.484 271.103 -427.88 -72.6143 -427.88 326.425 GPRESSURE: 49420500 14.6873 -159.151 -153.057 -341.854 113.618 -553.806 13.6311 -168.542 469.613 PRESSAVG: 49420500 -18.7488 14.2805 52.6772 14.2805 29.9671 -12.3519 52.6772 -12.3519 -8.43227 GPRESSAVG: 49420500 -19.083 14.6947 53.8151 12.3107 29.1914 -13.1239 51.6715 -13.1742 -6.65211 TIMING: 49420500 CPU: 73813, 0.00878941/step Wall: 73813, 0.0087894/step, 1.41485 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49420500 1860.0531 10341.9772 6852.1006 77.4297 -67944.5018 -578.7445 0.0000 0.0000 22018.2266 -27373.4590 311.1507 -49391.6856 -27202.9264 309.8039 169.9039 199.3062 310446.6946 0.9287 1.1521 PRESSURE: 49421000 19.2081 225.855 -66.6315 225.855 475.187 -57.7708 -66.6315 -57.7708 393.276 GPRESSURE: 49421000 199.066 151.832 -102.753 96.0454 428.98 3.92486 84.4178 -179.616 307.608 PRESSAVG: 49421000 2.53569 -47.7862 33.494 -47.7862 18.3863 14.5922 33.494 14.5922 27.3738 GPRESSAVG: 49421000 4.18045 -46.1618 34.5801 -48.5218 17.5716 14.1528 32.4983 13.338 26.4396 TIMING: 49421000 CPU: 73817.4, 0.0088005/step Wall: 73817.4, 0.0088005/step, 1.41541 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49421000 1863.8945 10402.4302 6846.7089 74.2263 -67789.4209 -541.3622 0.0000 0.0000 22070.5600 -27072.9632 311.8902 -49143.5232 -26903.5377 310.4707 295.8903 311.8847 310931.1331 16.0986 16.0639 LDB: ============= START OF LOAD BALANCING ============== 73822 LDB: ============== END OF LOAD BALANCING =============== 73822 LDB: =============== DONE WITH MIGRATION ================ 73822 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73822.4 LDB: Largest compute 280 load 0.041792 is 13.9% of average load 0.301083 LDB: Average compute 0.011363 is 3.8% of average load 0.301083 LDB: TIME 73822.4 LOAD: AVG 0.301083 MAX 0.327687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73822.4 LOAD: AVG 0.301083 MAX 0.327687 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73822.4 LOAD: AVG 0.301083 MAX 0.318 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73822.4 LDB: =============== DONE WITH MIGRATION ================ 73822.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49421500 -500.3 -39.3389 -452.661 -39.3389 7.37835 -150.666 -452.661 -150.666 55.0628 GPRESSURE: 49421500 -373.154 -138.326 -394.903 80.4299 76.5172 -47.9858 -288.304 -155.111 -120.579 PRESSAVG: 49421500 -51.5704 0.615652 59.2965 0.615652 39.7485 85.2687 59.2965 85.2687 -2.67955 GPRESSAVG: 49421500 -52.8559 -0.395019 57.9178 2.0777 42.9937 83.7114 59.6606 86.4209 -2.47832 TIMING: 49421500 CPU: 73821.8, 0.00892101/step Wall: 73821.8, 0.008921/step, 1.43356 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49421500 1855.0206 10460.6228 6839.2512 75.7526 -67669.7336 -659.8842 0.0000 0.0000 21980.0603 -27118.9103 310.6113 -49098.9706 -26953.1729 310.2886 -145.9531 -139.0719 311338.0381 -4.8338 -4.1135 PRESSURE: 49422000 -600.131 -123.508 -130.194 -123.508 -652.884 -109.469 -130.194 -109.469 -257.796 GPRESSURE: 49422000 -642.403 28.6861 -221.341 -38.414 -451.915 -232.63 -86.4263 -183.663 -432.572 PRESSAVG: 49422000 14.3842 -18.0209 -19.1156 -18.0209 15.5731 31.6638 -19.1156 31.6638 -18.7228 GPRESSAVG: 49422000 14.8072 -17.6259 -19.3346 -18.4395 14.7765 31.7551 -21.703 32.071 -17.5149 TIMING: 49422000 CPU: 73826.2, 0.00876472/step Wall: 73826.2, 0.00876472/step, 1.40722 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49422000 1939.1217 10353.7452 6838.5753 84.9263 -67625.0246 -721.7392 0.0000 0.0000 21758.5945 -27371.8007 307.4817 -49130.3952 -27209.1555 310.1492 -503.6036 -508.9632 310861.4815 3.7449 4.0229 PRESSURE: 49422500 -10.1464 255.222 -274.202 255.222 351.767 60.9808 -274.202 60.9808 378.749 GPRESSURE: 49422500 105.129 200.404 -169.735 293.141 461.882 86.3718 -79.924 -21.2917 236.209 PRESSAVG: 49422500 -60.7325 -39.5948 -10.4928 -39.5948 40.4879 30.2099 -10.4928 30.2099 -0.366653 GPRESSAVG: 49422500 -61.3946 -38.8233 -11.0393 -38.2779 40.6451 30.2456 -7.71562 28.8728 1.19447 TIMING: 49422500 CPU: 73830.6, 0.00884004/step Wall: 73830.6, 0.00884004/step, 1.41809 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49422500 1910.6396 10271.9425 6927.7665 81.7383 -67863.5911 -440.1941 0.0000 0.0000 22030.4075 -27081.2908 311.3228 -49111.6983 -26911.3491 311.0754 240.1232 267.7398 310358.4783 -6.8704 -6.5184 LDB: ============= START OF LOAD BALANCING ============== 73836.1 LDB: ============== END OF LOAD BALANCING =============== 73836.1 LDB: =============== DONE WITH MIGRATION ================ 73836.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73836.5 LDB: Largest compute 2623 load 0.040136 is 13.4% of average load 0.299714 LDB: Average compute 0.011356 is 3.8% of average load 0.299714 LDB: TIME 73836.5 LOAD: AVG 0.299714 MAX 0.319332 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73836.5 LOAD: AVG 0.299714 MAX 0.319332 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73836.5 LOAD: AVG 0.299714 MAX 0.316403 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73836.5 LDB: =============== DONE WITH MIGRATION ================ 73836.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49423000 -134.202 100.634 204.783 100.634 -340.642 144.537 204.783 144.537 82.3894 GPRESSURE: 49423000 -69.9752 -120.385 119.232 92.7649 -313.244 -57.0057 168.532 13.6297 -2.68283 PRESSAVG: 49423000 -14.532 5.42415 -2.94836 5.42415 14.0348 13.1779 -2.94836 13.1779 -1.493 GPRESSAVG: 49423000 -16.4749 5.83396 -2.113 3.50236 13.6993 12.6892 -3.90558 12.2863 -0.378073 TIMING: 49423000 CPU: 73835.1, 0.00889826/step Wall: 73835.1, 0.00889826/step, 1.42619 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49423000 1896.5233 10301.4233 6835.4923 85.1051 -67655.9973 -634.9590 0.0000 0.0000 22009.3726 -27163.0398 311.0256 -49172.4124 -26992.9921 310.6453 -130.8182 -128.6341 311530.5169 -0.6634 -1.0512 PRESSURE: 49423500 -77.4545 100.901 119.321 100.901 172.13 12.5459 119.321 12.5459 181.902 GPRESSURE: 49423500 -57.2498 319.555 -10.1482 81.8618 293.052 68.9377 162.749 -67.0348 73.7307 PRESSAVG: 49423500 -54.2147 20.4467 -8.5083 20.4467 30.92 51.5901 -8.5083 51.5901 12.8472 GPRESSAVG: 49423500 -55.228 19.8004 -8.85533 22.3474 29.6946 52.174 -7.67456 53.792 14.5884 TIMING: 49423500 CPU: 73839.5, 0.008844/step Wall: 73839.5, 0.008844/step, 1.41627 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49423500 1759.7895 10353.4509 6849.3401 85.4239 -67615.5209 -541.4553 0.0000 0.0000 21904.4900 -27204.4818 309.5434 -49108.9718 -27029.6699 310.2883 92.1924 103.1776 311733.1402 -3.4825 -3.6483 PRESSURE: 49424000 -14.6217 -175.09 -216.628 -175.09 -2.58713 163.882 -216.628 163.882 -313.525 GPRESSURE: 49424000 -184.601 -119.159 -181.493 -133.197 91.1464 55.462 -172.438 283.215 -165.217 PRESSAVG: 49424000 -11.4505 2.64125 -15.7575 2.64125 3.08258 -11.0677 -15.7575 -11.0677 9.06634 GPRESSAVG: 49424000 -10.9217 3.32209 -16.1134 -0.421697 2.05747 -10.6059 -17.6362 -11.4168 10.3054 TIMING: 49424000 CPU: 73843.9, 0.00876845/step Wall: 73843.9, 0.00876845/step, 1.40295 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49424000 1813.9697 10294.9473 6883.7066 86.4049 -67421.4619 -639.7814 0.0000 0.0000 21861.8157 -27120.3991 308.9404 -48982.2149 -26948.6772 310.0519 -110.2445 -86.2238 312907.4036 0.2328 0.4804 PRESSURE: 49424500 135.473 -30.4237 -119.805 -30.4237 450.695 -539.777 -119.805 -539.777 -153.779 GPRESSURE: 49424500 156.782 78.7812 -90.2178 33.1527 498.217 -463.952 22.4382 -520.861 -213.398 PRESSAVG: 49424500 57.1666 68.0757 4.18832 68.0757 -3.47234 -5.77265 4.18832 -5.77265 -28.6738 GPRESSAVG: 49424500 55.9866 67.0749 5.29383 67.7829 -4.272 -5.25848 3.87396 -4.80582 -27.7668 TIMING: 49424500 CPU: 73848.3, 0.00881928/step Wall: 73848.3, 0.00881928/step, 1.40986 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49424500 1859.4823 10343.1393 6853.4404 85.2528 -67816.2112 -489.1081 0.0000 0.0000 21912.9410 -27251.0634 309.6628 -49164.0044 -27077.6103 309.3338 144.1297 147.2000 311540.4595 8.3402 7.9826 LDB: ============= START OF LOAD BALANCING ============== 73850.3 LDB: ============== END OF LOAD BALANCING =============== 73850.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73850.3 LDB: ============= START OF LOAD BALANCING ============== 73850.6 LDB: Largest compute 110 load 0.040927 is 13.7% of average load 0.298216 LDB: Average compute 0.011337 is 3.8% of average load 0.298216 LDB: TIME 73850.6 LOAD: AVG 0.298216 MAX 0.320154 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73850.6 LOAD: AVG 0.298216 MAX 0.320154 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73850.6 LOAD: AVG 0.298216 MAX 0.315422 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73850.6 LDB: =============== DONE WITH MIGRATION ================ 73850.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49425000 WRITING COORDINATES TO RESTART FILE AT STEP 49425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49425000 116.747 -168.461 170.581 -168.461 -122.19 7.6654 170.581 7.6654 204.243 GPRESSURE: 49425000 117.508 -359.171 335.836 -365.845 -8.65712 -172.042 320.429 54.4022 107.911 PRESSAVG: 49425000 -16.0585 1.47038 51.3764 1.47038 31.6681 -40.1774 51.3764 -40.1774 22.4341 GPRESSAVG: 49425000 -17.822 2.29888 50.4527 2.35807 33.6495 -39.0835 49.0836 -40.0638 20.3404 TIMING: 49425000 CPU: 73852.8, 0.00892989/step Wall: 73852.8, 0.00892989/step, 1.4263 hours remaining, 3769.523438 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: 49425000 1928.6013 10422.0831 6813.1244 71.1639 -67497.2561 -587.5112 0.0000 0.0000 22028.9548 -26820.8399 311.3023 -48849.7947 -26658.8063 310.5238 66.2665 72.2541 312533.6669 12.6813 12.0560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49425000 PRESSURE: 49425500 -653.533 -603.491 217.842 -603.491 395.989 -410.573 217.842 -410.573 713.196 GPRESSURE: 49425500 -390.029 -730.367 337.698 -652.796 330.708 -290.354 234.766 -291.561 573.107 PRESSAVG: 49425500 -75.18 23.0456 93.7042 23.0456 84.4955 -18.449 93.7042 -18.449 -9.33071 GPRESSAVG: 49425500 -75.9662 20.2178 94.3415 24.6128 82.7095 -19.6232 92.2092 -18.1423 -11.7333 TIMING: 49425500 CPU: 73857.2, 0.00887072/step Wall: 73857.2, 0.00887072/step, 1.41562 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49425500 1869.2765 10449.8830 6838.7759 85.2751 -67785.7002 -519.7518 0.0000 0.0000 21849.4051 -27212.8365 308.7650 -49062.2416 -27042.4724 311.5092 151.8838 171.2621 312046.1098 -0.0051 -1.6634 PRESSURE: 49426000 163.033 -16.6689 -25.0953 -16.6689 -97.689 -46.5242 -25.0953 -46.5242 -216.614 GPRESSURE: 49426000 30.8161 -51.3549 -15.2052 -159.002 40.6059 -181.409 -106.062 205.929 -148.432 PRESSAVG: 49426000 -73.5325 -39.8568 59.1755 -39.8568 42.7568 -35.1769 59.1755 -35.1769 -14.222 GPRESSAVG: 49426000 -72.7322 -39.0254 56.2743 -38.9584 42.1167 -35.8761 58.4038 -32.5282 -14.5818 TIMING: 49426000 CPU: 73861.7, 0.00892547/step Wall: 73861.7, 0.00892547/step, 1.42312 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49426000 1932.5539 10311.7014 6838.2113 73.7425 -67599.3351 -652.7497 0.0000 0.0000 21875.6597 -27220.2160 309.1360 -49095.8757 -27048.4602 310.1643 -50.4231 -25.6698 311705.1617 -14.9992 -15.0658 LDB: ============= START OF LOAD BALANCING ============== 73864.5 LDB: ============== END OF LOAD BALANCING =============== 73864.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73864.5 LDB: ============= START OF LOAD BALANCING ============== 73864.9 LDB: Largest compute 280 load 0.042774 is 14.3% of average load 0.299264 LDB: Average compute 0.011329 is 3.8% of average load 0.299264 LDB: TIME 73864.9 LOAD: AVG 0.299264 MAX 0.329849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73864.9 LOAD: AVG 0.299264 MAX 0.329849 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73864.9 LOAD: AVG 0.299264 MAX 0.317205 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73864.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73864.9 PRESSURE: 49426500 -820.117 180.504 64.5092 180.504 -1017.81 301.854 64.5092 301.854 -828.597 GPRESSURE: 49426500 -725.522 33.6531 76.4119 -46.1167 -1179.35 -13.84 107.154 319.22 -730.464 PRESSAVG: 49426500 -48.4987 17.6544 14.9642 17.6544 50.5473 -14.7649 14.9642 -14.7649 -2.92493 GPRESSAVG: 49426500 -49.4474 16.7543 14.8087 16.8181 49.9554 -13.9573 14.2158 -15.3071 -3.60614 TIMING: 49426500 CPU: 73866.1, 0.00888768/step Wall: 73866.1, 0.00888768/step, 1.41586 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49426500 1910.0890 10392.4343 6875.3305 83.5628 -67875.0642 -685.1549 0.0000 0.0000 21891.6386 -27407.1637 309.3618 -49298.8024 -27248.7830 309.6296 -888.8428 -878.4447 310349.0744 -0.2921 -1.0327 PRESSURE: 49427000 624.637 -232.889 42.9095 -232.889 730.082 194.704 42.9095 194.704 323.224 GPRESSURE: 49427000 627.748 -257.418 -53.9247 -253.986 786.692 128.662 80.8356 274.163 316.508 PRESSAVG: 49427000 -36.6488 56.8065 32.1247 56.8065 87.9184 -39.9356 32.1247 -39.9356 -22.0515 GPRESSAVG: 49427000 -36.5618 59.1634 32.5514 56.0484 87.8728 -40.5746 30.7421 -39.7415 -23.5738 TIMING: 49427000 CPU: 73870.5, 0.00880033/step Wall: 73870.5, 0.00880033/step, 1.40072 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49427000 1915.9978 10280.8205 6803.6241 95.2888 -67786.8673 -606.8838 0.0000 0.0000 21968.5817 -27329.4382 310.4491 -49298.0199 -27164.0179 308.7710 559.3142 576.9826 309063.1128 9.7394 9.2457 PRESSURE: 49427500 -292.641 149.83 285.049 149.83 12.5606 -80.4632 285.049 -80.4632 -169.601 GPRESSURE: 49427500 -180.088 228.37 363.344 68.4168 -75.6084 -137.696 98.7705 -163.315 -219.225 PRESSAVG: 49427500 -72.7647 57.7052 -23.0386 57.7052 44.5209 12.5089 -23.0386 12.5089 14.7525 GPRESSAVG: 49427500 -71.8047 57.6929 -22.8315 58.2882 45.3078 12.1497 -22.6 13.0072 15.0144 TIMING: 49427500 CPU: 73875, 0.00887703/step Wall: 73875, 0.00887703/step, 1.41169 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49427500 1837.4030 10343.5611 6804.2032 79.7675 -67588.6746 -711.9756 0.0000 0.0000 21984.9833 -27250.7321 310.6809 -49235.7154 -27086.4258 309.7711 -149.8938 -158.3070 311413.0365 -4.4971 -3.8275 LDB: ============= START OF LOAD BALANCING ============== 73878.7 LDB: ============== END OF LOAD BALANCING =============== 73878.7 LDB: =============== DONE WITH MIGRATION ================ 73878.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73879 LDB: Largest compute 2563 load 0.040170 is 13.4% of average load 0.300164 LDB: Average compute 0.011390 is 3.8% of average load 0.300164 LDB: TIME 73879 LOAD: AVG 0.300164 MAX 0.32196 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73879 LOAD: AVG 0.300164 MAX 0.32196 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73879 LOAD: AVG 0.300164 MAX 0.317364 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73879 LDB: =============== DONE WITH MIGRATION ================ 73879 Info: useSync: 1 useProxySync: 0 PRESSURE: 49428000 53.4272 -110.15 -120.698 -110.15 700.966 10.5528 -120.698 10.5528 157.342 GPRESSURE: 49428000 218.889 -61.6195 -223.853 -125.262 581.311 -16.9084 -273.198 -53.5898 133.056 PRESSAVG: 49428000 13.8723 -68.2765 60.0366 -68.2765 29.4141 -24.9151 60.0366 -24.9151 -3.06388 GPRESSAVG: 49428000 11.5779 -70.1192 56.6341 -68.4867 30.757 -23.5837 61.8817 -23.7636 -2.69233 TIMING: 49428000 CPU: 73879.4, 0.00887388/step Wall: 73879.4, 0.00887388/step, 1.40996 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49428000 1902.4886 10255.3610 6844.7930 82.4160 -68049.4256 -494.6047 0.0000 0.0000 21818.6390 -27640.3326 308.3302 -49458.9717 -27467.8023 308.9075 303.9119 311.0853 309479.1578 13.4075 13.2142 PRESSURE: 49428500 -134.039 21.1445 165.025 21.1445 -164.524 -27.8795 165.025 -27.8795 141.113 GPRESSURE: 49428500 -83.4144 -30.9394 250.541 174.253 -90.9947 35.9699 60.2912 6.42547 31.3639 PRESSAVG: 49428500 -41.015 -44.1815 42.4692 -44.1815 38.8503 -17.3994 42.4692 -17.3994 6.19878 GPRESSAVG: 49428500 -39.6652 -42.8517 45.7401 -42.8151 37.4672 -17.6947 36.8531 -16.9289 7.69711 TIMING: 49428500 CPU: 73883.8, 0.00881308/step Wall: 73883.8, 0.00881308/step, 1.39908 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49428500 1865.2832 10360.2135 6836.7043 85.8645 -67772.3178 -803.9640 0.0000 0.0000 22245.1097 -27183.1067 314.3569 -49428.2164 -27017.3349 310.5166 -52.4834 -47.6817 309874.9856 1.3447 1.8331 PRESSURE: 49429000 116.021 198.131 -128.473 198.131 200.779 -77.5019 -128.473 -77.5019 -62.9228 GPRESSURE: 49429000 22.7798 55.8996 -53.27 160.342 220.536 -107.605 -32.581 -105.674 45.6855 PRESSAVG: 49429000 -94.8266 32.9346 21.153 32.9346 52.4273 26.8838 21.153 26.8838 -4.2468 GPRESSAVG: 49429000 -93.2054 31.8912 20.7185 35.5861 51.5987 28.5953 20.7213 27.465 -5.63287 TIMING: 49429000 CPU: 73888.2, 0.00888963/step Wall: 73888.2, 0.00888963/step, 1.40999 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49429000 1907.3108 10523.8515 6853.9739 79.8414 -67740.8802 -669.0439 0.0000 0.0000 22079.8824 -26965.0640 312.0220 -49044.9464 -26795.8615 311.5251 84.6256 96.3337 311535.9223 -15.5487 -15.7465 LDB: ============= START OF LOAD BALANCING ============== 73892.9 LDB: ============== END OF LOAD BALANCING =============== 73892.9 LDB: =============== DONE WITH MIGRATION ================ 73892.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73893.2 LDB: Largest compute 123 load 0.039273 is 13.1% of average load 0.299279 LDB: Average compute 0.011339 is 3.8% of average load 0.299279 LDB: TIME 73893.2 LOAD: AVG 0.299279 MAX 0.331133 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73893.2 LOAD: AVG 0.299279 MAX 0.331133 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73893.2 LOAD: AVG 0.299279 MAX 0.316813 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73893.2 LDB: =============== DONE WITH MIGRATION ================ 73893.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49429500 510.215 52.071 215.291 52.071 364.612 99.6738 215.291 99.6738 -128.223 GPRESSURE: 49429500 539.829 -23.7182 61.9646 50.716 328.338 223.516 290.962 18.2994 -28.9544 PRESSAVG: 49429500 -36.7725 -17.5112 23.5462 -17.5112 9.56101 56.6452 23.5462 56.6452 -9.91814 GPRESSAVG: 49429500 -36.3326 -15.2214 23.4729 -19.5185 8.50514 54.8277 23.1641 59.1972 -8.18863 TIMING: 49429500 CPU: 73892.7, 0.00891703/step Wall: 73892.7, 0.00891703/step, 1.4131 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49429500 1871.5505 10446.4957 6852.5708 83.2529 -67726.7689 -643.1518 0.0000 0.0000 21991.1064 -27124.9444 310.7674 -49116.0508 -26944.9853 311.6448 248.8682 279.7378 310473.9549 -12.3765 -12.0053 WRITING COORDINATES TO DCD FILE AT STEP 49430000 WRITING COORDINATES TO RESTART FILE AT STEP 49430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49430000 479.975 283.067 -152.847 283.067 471.535 -260.649 -152.847 -260.649 -129.209 GPRESSURE: 49430000 584.808 198.731 -156.992 333.537 400.993 -155.629 -277.092 -153.434 -51.4249 PRESSAVG: 49430000 -15.2268 -40.0018 -11.3084 -40.0018 1.09071 23.189 -11.3084 23.189 1.04081 GPRESSAVG: 49430000 -15.8003 -42.2668 -10.0141 -38.6126 -2.65344 22.5125 -11.3001 22.5508 2.04841 TIMING: 49430000 CPU: 73897.2, 0.00891666/step Wall: 73897.2, 0.00891666/step, 1.4118 hours remaining, 3769.523438 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: 49430000 1859.2188 10328.3390 6818.8460 83.1240 -67877.5930 -536.8827 0.0000 0.0000 21964.4917 -27360.4563 310.3913 -49324.9480 -27189.4651 310.7754 274.1002 311.4586 311197.5558 -4.3651 -5.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49430000 PRESSURE: 49430500 -146.316 -160.295 -336.768 -160.295 -8.9579 128.187 -336.768 128.187 -299.934 GPRESSURE: 49430500 -6.03437 -320.199 -293.303 -272.293 -148.984 -46.165 -282.705 106.734 -262.598 PRESSAVG: 49430500 -16.8659 -54.229 -53.9043 -54.229 -14.2117 24.4942 -53.9043 24.4942 -3.38977 GPRESSAVG: 49430500 -16.157 -55.7975 -54.8079 -55.1097 -14.7186 23.6049 -55.5502 25.4685 -4.41339 TIMING: 49430500 CPU: 73901.6, 0.00889155/step Wall: 73901.6, 0.00889155/step, 1.40659 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49430500 1867.9520 10386.9116 6844.4594 77.9477 -67813.4313 -612.1365 0.0000 0.0000 21976.7243 -27271.5726 310.5642 -49248.2969 -27105.0457 309.9277 -151.7358 -139.2055 309150.6743 -11.4891 -11.7630 LDB: ============= START OF LOAD BALANCING ============== 73907.1 LDB: ============== END OF LOAD BALANCING =============== 73907.1 LDB: =============== DONE WITH MIGRATION ================ 73907.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73907.5 LDB: Largest compute 280 load 0.041651 is 13.9% of average load 0.300019 LDB: Average compute 0.011351 is 3.8% of average load 0.300019 LDB: TIME 73907.5 LOAD: AVG 0.300019 MAX 0.327676 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73907.5 LOAD: AVG 0.300019 MAX 0.327676 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73907.5 LOAD: AVG 0.300019 MAX 0.317924 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73907.5 LDB: =============== DONE WITH MIGRATION ================ 73907.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49431000 -226.307 27.0554 -151.843 27.0554 368.447 194.878 -151.843 194.878 -159.368 GPRESSURE: 49431000 -164.519 -5.61187 -167.37 138.964 328.573 56.5251 -23.362 268.768 -175.167 PRESSAVG: 49431000 -58.1197 52.7969 -22.43 52.7969 38.6588 56.6749 -22.43 56.6749 -4.91746 GPRESSAVG: 49431000 -57.8237 52.767 -23.6202 52.2535 39.2417 56.6331 -22.5354 57.0379 -3.90283 TIMING: 49431000 CPU: 73906.1, 0.00893487/step Wall: 73906.1, 0.00893487/step, 1.41221 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49431000 1853.0420 10396.4682 6902.3072 82.7387 -67745.8335 -643.9104 0.0000 0.0000 21865.9479 -27289.2399 308.9988 -49155.1878 -27118.6003 309.6595 -5.7428 -3.7042 311393.2299 -8.1261 -7.4949 PRESSURE: 49431500 275.296 68.3505 283.031 68.3505 -399.848 58.258 283.031 58.258 170.233 GPRESSURE: 49431500 253.832 217.957 367.244 100.696 -357.385 83.8178 153.2 100.759 196.445 PRESSAVG: 49431500 19.0526 -0.879909 15.9952 -0.879909 -58.6556 31.4179 15.9952 31.4179 -0.608628 GPRESSAVG: 49431500 18.5623 -2.72284 16.7288 0.568785 -58.525 29.6196 16.7106 33.0509 -1.8826 TIMING: 49431500 CPU: 73910.5, 0.00882385/step Wall: 73910.5, 0.00882385/step, 1.39343 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49431500 1858.3245 10419.5476 6826.0593 84.3613 -67504.2680 -742.1605 0.0000 0.0000 22003.6622 -27054.4736 310.9449 -49058.1358 -26889.4631 310.3674 15.2270 30.9641 311851.2244 -13.4039 -13.9484 PRESSURE: 49432000 116.273 -109.141 -206.086 -109.141 -151.737 70.136 -206.086 70.136 -18.9007 GPRESSURE: 49432000 184.098 -8.99379 -171.513 36.2621 -81.148 -2.00707 -358.4 243.199 -113.58 PRESSAVG: 49432000 16.5614 -4.27801 2.47243 -4.27801 5.9079 61.3771 2.47243 61.3771 -14.5199 GPRESSAVG: 49432000 17.733 -4.23394 3.74112 -4.32118 5.30532 61.48 3.06471 60.1458 -14.0951 TIMING: 49432000 CPU: 73914.9, 0.00882165/step Wall: 73914.9, 0.00882165/step, 1.39186 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49432000 1866.7574 10280.0277 6846.5236 92.2812 -67841.4408 -541.2360 0.0000 0.0000 22023.5503 -27273.5366 311.2259 -49297.0869 -27100.0126 310.9019 -18.1217 -3.5433 310858.6993 2.6498 2.9811 PRESSURE: 49432500 321.619 418.49 -230.679 418.49 363.399 -67.0975 -230.679 -67.0975 864.321 GPRESSURE: 49432500 405.583 436.879 -139 121.7 405.728 -55.9656 -113.744 -86.1382 823.511 PRESSAVG: 49432500 -27.3985 -22.0602 3.93149 -22.0602 50.9653 5.84666 3.93149 5.84666 2.22051 GPRESSAVG: 49432500 -28.3604 -19.8819 4.29106 -23.0079 53.4899 3.78849 1.891 5.47895 0.575255 TIMING: 49432500 CPU: 73919.3, 0.00881083/step Wall: 73919.3, 0.00881083/step, 1.38893 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49432500 1867.0017 10355.5487 6752.3578 81.3667 -67724.4651 -517.0032 0.0000 0.0000 21891.4961 -27293.6973 309.3598 -49185.1934 -27127.8177 310.0718 516.4461 544.9405 311460.5509 8.5958 8.5682 LDB: ============= START OF LOAD BALANCING ============== 73921.2 LDB: ============== END OF LOAD BALANCING =============== 73921.2 LDB: =============== DONE WITH MIGRATION ================ 73921.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73921.6 LDB: Largest compute 280 load 0.041687 is 13.9% of average load 0.299327 LDB: Average compute 0.011315 is 3.8% of average load 0.299327 LDB: TIME 73921.6 LOAD: AVG 0.299327 MAX 0.32114 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73921.6 LOAD: AVG 0.299327 MAX 0.32114 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73921.6 LOAD: AVG 0.299327 MAX 0.31685 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73921.6 LDB: =============== DONE WITH MIGRATION ================ 73921.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49433000 -109.994 -210.641 -148.658 -210.641 93.5315 80.0435 -148.658 80.0435 183.166 GPRESSURE: 49433000 51.4342 -331.717 -85.0768 -307.933 92.6525 19.1503 -28.2482 345.824 27.0637 PRESSAVG: 49433000 -21.3426 -32.1291 -27.7171 -32.1291 24.4959 -18.5405 -27.7171 -18.5405 -12.4175 GPRESSAVG: 49433000 -23.2914 -31.0169 -25.8699 -31.8295 23.2143 -21.2951 -25.5968 -16.0393 -11.0087 TIMING: 49433000 CPU: 73923.7, 0.00887973/step Wall: 73923.7, 0.00887973/step, 1.39856 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49433000 1937.1703 10473.4316 6877.6218 89.0828 -67813.6102 -612.7415 0.0000 0.0000 21928.3954 -27120.6498 309.8812 -49049.0452 -26955.8751 310.1527 55.5678 57.0501 311127.5614 -3.0881 -3.6953 PRESSURE: 49433500 378.231 -65.5636 180.615 -65.5636 549.394 -236.331 180.615 -236.331 -85.246 GPRESSURE: 49433500 358.052 -18.0891 263.359 154.033 511.573 -133.392 -41.8931 -179.126 28.8193 PRESSAVG: 49433500 27.52 -16.8053 6.10246 -16.8053 -34.9161 -12.2004 6.10246 -12.2004 20.266 GPRESSAVG: 49433500 26.9452 -18.5796 6.36001 -16.5518 -34.2335 -10.0679 6.1929 -11.8656 19.7313 TIMING: 49433500 CPU: 73928.2, 0.00882173/step Wall: 73928.2, 0.00882173/step, 1.3882 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49433500 1813.7159 10190.0811 6811.7944 79.3172 -67620.7383 -692.6988 0.0000 0.0000 22063.3129 -27355.2155 311.7878 -49418.5284 -27177.1069 310.4271 280.7932 299.4814 310230.8369 4.2900 4.1477 PRESSURE: 49434000 63.582 73.1158 -124.23 73.1158 -344.88 -339.005 -124.23 -339.005 302.52 GPRESSURE: 49434000 58.2915 154.312 117.56 128.655 -286.048 -261.686 -134.159 -139.725 277.697 PRESSAVG: 49434000 36.4763 27.8412 -48.7972 27.8412 51.6973 -12.8484 -48.7972 -12.8484 0.916104 GPRESSAVG: 49434000 36.5513 29.2092 -51.3521 27.5133 53.0205 -11.7128 -48.5787 -11.9361 0.218786 TIMING: 49434000 CPU: 73932.5, 0.0087961/step Wall: 73932.5, 0.0087961/step, 1.38294 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49434000 1831.4238 10347.4622 6827.0399 73.0800 -67696.8303 -624.8573 0.0000 0.0000 22114.9837 -27127.6980 312.5180 -49242.6817 -26959.3927 310.8593 7.0739 16.6468 310821.1214 29.6966 29.9302 LDB: ============= START OF LOAD BALANCING ============== 73935.4 LDB: ============== END OF LOAD BALANCING =============== 73935.4 LDB: =============== DONE WITH MIGRATION ================ 73935.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73935.7 LDB: Largest compute 280 load 0.040353 is 13.5% of average load 0.299630 LDB: Average compute 0.011384 is 3.8% of average load 0.299630 LDB: TIME 73935.7 LOAD: AVG 0.29963 MAX 0.320532 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73935.7 LOAD: AVG 0.29963 MAX 0.320532 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73935.7 LOAD: AVG 0.29963 MAX 0.317297 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73935.7 LDB: =============== DONE WITH MIGRATION ================ 73935.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49434500 315.907 154.159 -139.817 154.159 -125.126 -569.366 -139.817 -569.366 326.887 GPRESSURE: 49434500 449.423 -88.6494 -126.68 129.334 -161.067 -554.739 -100.057 -551.482 321.132 PRESSAVG: 49434500 -55.9344 -26.0395 -65.3855 -26.0395 12.3468 -30.2837 -65.3855 -30.2837 -4.9636 GPRESSAVG: 49434500 -55.1056 -25.8272 -63.747 -28.6031 10.0087 -29.3791 -63.7021 -31.2995 -3.52326 TIMING: 49434500 CPU: 73937, 0.00888469/step Wall: 73937, 0.00888469/step, 1.39564 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49434500 1869.7099 10323.1271 6877.3475 76.7330 -67693.1812 -447.5650 0.0000 0.0000 21994.2798 -26999.5489 310.8123 -48993.8287 -26830.1645 310.6349 172.5561 203.1628 310884.5238 -16.1837 -16.2067 WRITING COORDINATES TO DCD FILE AT STEP 49435000 WRITING COORDINATES TO RESTART FILE AT STEP 49435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49435000 -236.85 202.629 -141.043 202.629 244.508 79.8509 -141.043 79.8509 -748.834 GPRESSURE: 49435000 -299.773 283.848 -137.936 206.183 305.159 138.19 36.3471 103.472 -677.395 PRESSAVG: 49435000 -36.0276 14.2617 -52.2703 14.2617 43.8722 21.9529 -52.2703 21.9529 9.00109 GPRESSAVG: 49435000 -38.5151 12.2506 -52.8792 14.813 44.4014 19.8315 -51.7132 23.9293 9.71741 TIMING: 49435000 CPU: 73941.4, 0.00885711/step Wall: 73941.4, 0.00885711/step, 1.39007 hours remaining, 3769.523438 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: 49435000 1826.6758 10289.4187 6875.5207 71.5374 -67477.8553 -647.0144 0.0000 0.0000 21988.9445 -27072.7726 310.7369 -49061.7171 -26898.3183 311.2452 -247.0587 -224.0030 311939.7816 5.6153 5.2013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49435000 PRESSURE: 49435500 -172.418 -3.86843 149.503 -3.86843 70.4876 179.761 149.503 179.761 383.182 GPRESSURE: 49435500 -29.7143 -32.1205 61.0527 -15.528 -14.7769 285.654 158.178 302.837 357.367 PRESSAVG: 49435500 -109.247 45.7342 21.6763 45.7342 81.838 33.7072 21.6763 33.7072 3.67427 GPRESSAVG: 49435500 -108.307 45.5976 23.6342 46.419 82.1854 31.9673 20.5174 31.7773 4.83535 TIMING: 49435500 CPU: 73945.8, 0.00884235/step Wall: 73945.8, 0.00884235/step, 1.38653 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49435500 1849.2203 10367.2345 6882.8146 92.3356 -67975.9008 -467.3694 0.0000 0.0000 22126.2794 -27125.3857 312.6776 -49251.6651 -26953.4849 310.6241 93.7505 104.2921 311600.6700 -7.9117 -7.0955 LDB: ============= START OF LOAD BALANCING ============== 73949.6 LDB: ============== END OF LOAD BALANCING =============== 73949.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73949.6 LDB: ============= START OF LOAD BALANCING ============== 73949.9 LDB: Largest compute 280 load 0.040039 is 13.3% of average load 0.300350 LDB: Average compute 0.011366 is 3.8% of average load 0.300350 LDB: TIME 73949.9 LOAD: AVG 0.30035 MAX 0.331069 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73949.9 LOAD: AVG 0.30035 MAX 0.331069 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73949.9 LOAD: AVG 0.30035 MAX 0.317819 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73949.9 LDB: =============== DONE WITH MIGRATION ================ 73949.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49436000 23.1244 141.712 -229.119 141.712 66.2429 231.076 -229.119 231.076 267.203 GPRESSURE: 49436000 221.128 99.1333 -150.875 104.662 -22.4369 253.436 -212.378 430.32 184.546 PRESSAVG: 49436000 -56.0641 -17.2131 -78.6584 -17.2131 60.7889 -1.98231 -78.6584 -1.98231 51.0128 GPRESSAVG: 49436000 -55.5679 -15.7444 -76.8858 -15.3286 59.0561 -1.12433 -77.39 -0.834559 51.354 TIMING: 49436000 CPU: 73950.3, 0.00886387/step Wall: 73950.3, 0.00886387/step, 1.38867 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49436000 1863.0160 10243.0848 6853.2652 66.6472 -67922.4564 -547.7850 0.0000 0.0000 21922.0199 -27522.2084 309.7911 -49444.2283 -27361.3883 310.2996 118.8568 127.7457 310994.4126 18.5792 18.2808 PRESSURE: 49436500 421.466 137.077 4.23205 137.077 1012.67 -318.243 4.23205 -318.243 -340.56 GPRESSURE: 49436500 568.027 76.0932 63.0714 271.123 920.111 -422.378 43.9234 -134.025 -403.723 PRESSAVG: 49436500 -131.537 7.42726 -60.3964 7.42726 76.003 -32.4123 -60.3964 -32.4123 -37.1545 GPRESSAVG: 49436500 -132.346 8.75425 -60.6302 6.6822 77.2636 -33.4542 -57.6422 -32.6365 -37.852 TIMING: 49436500 CPU: 73954.7, 0.00887362/step Wall: 73954.7, 0.00887362/step, 1.38897 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49436500 1853.9029 10479.5228 6785.1712 76.5586 -68015.1453 -478.1314 0.0000 0.0000 21891.5047 -27406.6165 309.3599 -49298.1212 -27235.0838 308.9319 364.5242 361.4719 310290.7946 -30.8963 -30.9780 PRESSURE: 49437000 -183.092 -362.364 355.664 -362.364 101.026 286.595 355.664 286.595 130.59 GPRESSURE: 49437000 -126.623 -85.1499 345.945 -347.135 122.46 347.016 55.0191 150.353 164.28 PRESSAVG: 49437000 -89.493 19.1259 56.0239 19.1259 91.1888 -61.4398 56.0239 -61.4398 -17.2739 GPRESSAVG: 49437000 -88.6451 18.8094 55.1319 20.1513 90.2647 -61.7912 56.1934 -60.9588 -16.8876 TIMING: 49437000 CPU: 73959.1, 0.008811/step Wall: 73959.1, 0.008811/step, 1.37794 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49437000 1892.5669 10333.9311 6846.5771 76.5905 -67796.8090 -649.3152 0.0000 0.0000 21855.1042 -27441.3544 308.8455 -49296.4586 -27264.2259 309.6699 16.1745 53.3720 309355.2832 -5.1927 -5.0893 LDB: ============= START OF LOAD BALANCING ============== 73963.7 LDB: ============== END OF LOAD BALANCING =============== 73963.7 LDB: =============== DONE WITH MIGRATION ================ 73963.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73964.1 LDB: Largest compute 2558 load 0.041629 is 13.9% of average load 0.300451 LDB: Average compute 0.011375 is 3.8% of average load 0.300451 LDB: TIME 73964.1 LOAD: AVG 0.300451 MAX 0.32911 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73964.1 LOAD: AVG 0.300451 MAX 0.32911 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73964.1 LOAD: AVG 0.300451 MAX 0.318249 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73964.1 LDB: =============== DONE WITH MIGRATION ================ 73964.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49437500 -529.774 42.0656 -68.9578 42.0656 -242.834 -129.292 -68.9578 -129.292 -64.1847 GPRESSURE: 49437500 -333.876 128.576 12.3969 -286.515 -296.995 64.4339 -343.429 -197.046 -135.938 PRESSAVG: 49437500 -46.6112 -13.0258 -15.5344 -13.0258 25.9861 19.9735 -15.5344 19.9735 24.2577 GPRESSAVG: 49437500 -46.8154 -11.5462 -13.9915 -15.3551 25.7915 20.1126 -14.0779 17.988 23.9629 TIMING: 49437500 CPU: 73963.6, 0.00888985/step Wall: 73963.6, 0.00888986/step, 1.38904 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49437500 1858.2036 10375.5299 6896.3216 83.8525 -68024.6407 -544.4888 0.0000 0.0000 21820.1842 -27535.0377 308.3520 -49355.2219 -27365.6162 310.0188 -278.9312 -255.6033 309524.1202 1.2109 0.9797 PRESSURE: 49438000 -173.27 -4.58038 -56.5743 -4.58038 -216.323 -101.026 -56.5743 -101.026 -284.889 GPRESSURE: 49438000 -163.587 -72.1098 64.0066 103.227 -233.855 -127.035 -98.2457 111.792 -235.814 PRESSAVG: 49438000 -1.89894 41.6535 -33.2524 41.6535 -4.74298 -46.236 -33.2524 -46.236 -0.352792 GPRESSAVG: 49438000 -3.22994 42.03 -35.2161 41.807 -3.25752 -45.244 -31.0337 -47.1222 -0.904834 TIMING: 49438000 CPU: 73968, 0.00881399/step Wall: 73968, 0.00881399/step, 1.37596 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49438000 1832.1608 10417.6281 6833.4162 83.1829 -67926.6496 -679.0221 0.0000 0.0000 21891.0041 -27548.2795 309.3528 -49439.2837 -27372.9541 309.6837 -224.8277 -211.0852 310093.5810 -2.3316 -2.4641 PRESSURE: 49438500 -41.7569 155.022 -224.438 155.022 9.16322 225.047 -224.438 225.047 -498.879 GPRESSURE: 49438500 80.308 61.063 -149.608 99.4759 -6.99512 283.422 -203.003 130.167 -543.459 PRESSAVG: 49438500 25.6945 -63.4052 -41.3398 -63.4052 -38.0546 -31.54 -41.3398 -31.54 -15.194 GPRESSAVG: 49438500 26.2535 -63.6729 -41.2417 -65.6425 -38.1234 -32.8498 -43.0234 -30.9838 -15.7091 TIMING: 49438500 CPU: 73972.4, 0.00887207/step Wall: 73972.4, 0.00887207/step, 1.3838 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49438500 1894.3824 10401.7966 6807.6097 85.5944 -67807.8865 -554.3371 0.0000 0.0000 21857.7536 -27315.0869 308.8830 -49172.8405 -27149.2866 309.6989 -177.1575 -156.7154 312603.9421 -9.1847 -9.1930 LDB: ============= START OF LOAD BALANCING ============== 73977.9 LDB: ============== END OF LOAD BALANCING =============== 73977.9 LDB: =============== DONE WITH MIGRATION ================ 73977.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73978.2 LDB: Largest compute 280 load 0.038986 is 13.0% of average load 0.299661 LDB: Average compute 0.011333 is 3.8% of average load 0.299661 LDB: TIME 73978.2 LOAD: AVG 0.299661 MAX 0.321407 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73978.2 LOAD: AVG 0.299661 MAX 0.321407 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73978.2 LOAD: AVG 0.299661 MAX 0.31761 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73978.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73978.2 PRESSURE: 49439000 583.028 624.916 96.0266 624.916 -159.11 -94.9374 96.0266 -94.9374 -409.87 GPRESSURE: 49439000 460.593 461.253 119.341 588.598 -184.118 -130.725 -142.366 29.92 -262.874 PRESSAVG: 49439000 22.4652 -89.9744 -19.4265 -89.9744 26.7251 -24.8566 -19.4265 -24.8566 6.78078 GPRESSAVG: 49439000 24.341 -89.1672 -19.5536 -90.1747 26.8614 -25.1614 -17.9463 -25.2705 8.5476 TIMING: 49439000 CPU: 73976.8, 0.00883869/step Wall: 73976.8, 0.00883868/step, 1.37736 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49439000 1880.0486 10482.2706 6921.4026 81.8870 -67678.2174 -629.3951 0.0000 0.0000 21837.0078 -27104.9958 308.5898 -48942.0036 -26925.5051 311.0005 4.6827 4.5334 312921.6034 18.6570 19.9167 PRESSURE: 49439500 -576.74 -304.971 -212.437 -304.971 -784.15 -145.855 -212.437 -145.855 -339.001 GPRESSURE: 49439500 -548.745 -225.408 -93.3105 -255.03 -946.024 25.8208 -111.657 -11.7523 -156.803 PRESSAVG: 49439500 -49.8448 3.85953 -47.2669 3.85953 0.710166 -101.385 -47.2669 -101.385 26.3499 GPRESSAVG: 49439500 -48.136 1.75601 -47.5785 4.77611 1.49421 -102.683 -48.5329 -100.427 26.494 TIMING: 49439500 CPU: 73981.2, 0.00878739/step Wall: 73981.2, 0.00878739/step, 1.36815 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49439500 1818.8112 10258.4407 6855.7722 78.0446 -67594.1816 -752.0037 0.0000 0.0000 21840.2865 -27494.8302 308.6361 -49335.1167 -27322.4411 308.7867 -566.6301 -550.5241 311412.4749 -7.5949 -6.7159 WRITING COORDINATES TO DCD FILE AT STEP 49440000 WRITING COORDINATES TO RESTART FILE AT STEP 49440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49440000 -86.1956 22.8252 215.295 22.8252 28.7576 -120.086 215.295 -120.086 107.067 GPRESSURE: 49440000 -90.8526 102.824 80.3716 54.8594 82.7887 -174.038 106.217 -253.686 171.772 PRESSAVG: 49440000 10.3891 -5.93772 31.2304 -5.93772 50.7465 -17.9187 31.2304 -17.9187 7.09972 GPRESSAVG: 49440000 9.45413 -2.93312 29.5009 -6.23272 52.8244 -17.4483 31.3223 -16.2851 5.76949 TIMING: 49440000 CPU: 73985.6, 0.00880783/step Wall: 73985.6, 0.00880783/step, 1.37011 hours remaining, 3769.523438 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: 49440000 1886.3373 10329.4730 6868.9619 85.7998 -67596.1674 -605.5223 0.0000 0.0000 21988.3262 -27042.7914 310.7281 -49031.1176 -26875.6661 309.4746 16.5430 54.5694 313099.3173 22.7451 22.6827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49440000 PRESSURE: 49440500 -331.016 -112.465 -503.992 -112.465 -606.236 177.937 -503.992 177.937 -113.106 GPRESSURE: 49440500 -355.162 -176.219 -474.226 122.436 -610.635 343.692 -326.099 182.857 -44.0712 PRESSAVG: 49440500 -29.1092 76.0611 38.4984 76.0611 -18.8811 -5.31684 38.4984 -5.31684 3.13138 GPRESSAVG: 49440500 -28.8035 74.3742 39.1808 75.7077 -19.132 -4.4896 36.6595 -5.31837 2.35743 TIMING: 49440500 CPU: 73990, 0.00881272/step Wall: 73990, 0.00881272/step, 1.36964 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49440500 1870.9549 10398.5014 6779.5283 77.1145 -67717.4889 -508.7973 0.0000 0.0000 21917.6015 -27182.5856 309.7287 -49100.1871 -27012.4381 311.1838 -350.1192 -336.6226 311471.6223 -14.9530 -15.1927 LDB: ============= START OF LOAD BALANCING ============== 73992 LDB: ============== END OF LOAD BALANCING =============== 73992 LDB: =============== DONE WITH MIGRATION ================ 73992 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 73992.3 LDB: Largest compute 2463 load 0.040370 is 13.4% of average load 0.301060 LDB: Average compute 0.011374 is 3.8% of average load 0.301060 LDB: TIME 73992.3 LOAD: AVG 0.30106 MAX 0.322896 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 73992.3 LOAD: AVG 0.30106 MAX 0.322896 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 73992.3 LOAD: AVG 0.30106 MAX 0.317875 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 73992.3 LDB: =============== DONE WITH MIGRATION ================ 73992.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49441000 727.847 -1.49066 -285.276 -1.49066 290.531 443.696 -285.276 443.696 195.993 GPRESSURE: 49441000 784.597 206.007 -232.657 -67.9454 384.121 644.713 -220.102 274.822 92.9984 PRESSAVG: 49441000 11.3034 40.506 38.8071 40.506 55.9243 -36.8813 38.8071 -36.8813 -15.1655 GPRESSAVG: 49441000 12.0429 39.8129 38.7049 40.5301 58.0322 -36.6555 38.3062 -37.8342 -12.4438 TIMING: 49441000 CPU: 73994.5, 0.00888254/step Wall: 73994.5, 0.00888254/step, 1.37926 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49441000 1904.8285 10392.7264 6841.0415 91.6918 -67708.4314 -486.3125 0.0000 0.0000 21955.8265 -27008.6292 310.2689 -48964.4558 -26841.8626 310.8011 404.7904 420.5723 311373.0154 17.3541 19.2104 PRESSURE: 49441500 103.219 -45.2894 -85.8614 -45.2894 -188.697 -393.19 -85.8614 -393.19 66.1889 GPRESSURE: 49441500 -66.6772 -38.1139 -67.7644 72.5123 27.4031 -290.566 -76.1785 -424.577 43.1608 PRESSAVG: 49441500 -35.9361 32.1831 40.036 32.1831 81.0636 -8.45783 40.036 -8.45783 0.161432 GPRESSAVG: 49441500 -36.8291 33.0257 37.4676 31.2326 81.4475 -8.81335 38.9823 -8.26357 1.51531 TIMING: 49441500 CPU: 73998.9, 0.008848/step Wall: 73998.9, 0.008848/step, 1.37267 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49441500 1858.5455 10409.1483 6822.1715 82.9072 -67404.6100 -858.4271 0.0000 0.0000 21906.2752 -27183.9894 309.5686 -49090.2646 -27014.3321 310.5573 -6.4298 1.2956 311817.1178 15.0963 15.3779 PRESSURE: 49442000 60.5918 160.844 202.171 160.844 -71.1406 -386.005 202.171 -386.005 177.185 GPRESSURE: 49442000 143.159 120.007 194.283 -14.0231 -61.5949 -247.362 299.343 -372.697 235.391 PRESSAVG: 49442000 -56.4333 73.9119 29.6538 73.9119 51.2522 -32.6856 29.6538 -32.6856 23.1778 GPRESSAVG: 49442000 -56.0117 74.7328 29.8188 74.6516 50.4706 -32.8072 32.1329 -34.0759 22.5082 TIMING: 49442000 CPU: 74003.3, 0.00879137/step Wall: 74003.3, 0.00879137/step, 1.36266 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49442000 1843.4774 10180.7111 6806.2643 76.2514 -67920.1739 -520.0463 0.0000 0.0000 21778.5784 -27754.9377 307.7641 -49533.5160 -27582.5406 308.7555 55.5453 105.6518 310433.9278 5.9989 5.6557 LDB: ============= START OF LOAD BALANCING ============== 74006.1 LDB: ============== END OF LOAD BALANCING =============== 74006.1 LDB: =============== DONE WITH MIGRATION ================ 74006.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74006.5 LDB: Largest compute 280 load 0.040980 is 13.7% of average load 0.300204 LDB: Average compute 0.011346 is 3.8% of average load 0.300204 LDB: TIME 74006.5 LOAD: AVG 0.300204 MAX 0.319867 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74006.5 LOAD: AVG 0.300204 MAX 0.319867 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74006.5 LOAD: AVG 0.300204 MAX 0.317837 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74006.5 LDB: =============== DONE WITH MIGRATION ================ 74006.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49442500 -139.145 85.8692 -244.754 85.8692 263.002 -299.758 -244.754 -299.758 906.814 GPRESSURE: 49442500 -15.1623 295.022 -258.57 147.647 380.118 -163.058 -389.211 -218.805 775.484 PRESSAVG: 49442500 -22.0372 20.0866 8.97641 20.0866 69.9381 -4.67515 8.97641 -4.67515 -2.75782 GPRESSAVG: 49442500 -23.0127 17.8276 7.36178 20.6407 70.6955 -2.91597 8.49447 -4.79667 -3.31852 TIMING: 49442500 CPU: 74007.7, 0.00884414/step Wall: 74007.7, 0.00884414/step, 1.36961 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49442500 1882.1105 10332.9789 6782.7944 89.9014 -67540.6141 -648.5521 0.0000 0.0000 21828.9086 -27272.4724 308.4753 -49101.3810 -27096.0842 309.3854 343.5571 380.1465 310290.3675 15.0477 14.7881 PRESSURE: 49443000 -333.645 -12.6834 -307.134 -12.6834 -511.255 262.001 -307.134 262.001 215.93 GPRESSURE: 49443000 -299.292 -95.5545 -93.0776 59.8299 -395.407 221.462 -78.6116 254.196 149.749 PRESSAVG: 49443000 -118.154 46.9057 -7.3807 46.9057 85.164 -55.5065 -7.3807 -55.5065 -6.25628 GPRESSAVG: 49443000 -116.359 47.3077 -8.00986 45.1471 82.2009 -55.3087 -5.04528 -53.9117 -5.92257 TIMING: 49443000 CPU: 74012.1, 0.00885035/step Wall: 74012.1, 0.00885035/step, 1.36935 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49443000 1771.6007 10382.7948 6849.1730 88.0574 -67736.3424 -567.0230 0.0000 0.0000 21747.0119 -27464.7275 307.3180 -49211.7394 -27296.7832 309.5937 -209.6569 -181.6499 312056.3657 -13.0821 -13.3602 PRESSURE: 49443500 -177.938 34.2603 -634.121 34.2603 75.5135 335.396 -634.121 335.396 45.2457 GPRESSURE: 49443500 -254.536 -6.0134 -703.311 143.61 51.4717 303.288 -362.564 372.454 176.276 PRESSAVG: 49443500 -107.442 41.1331 3.16469 41.1331 74.0649 32.2287 3.16469 32.2287 5.12516 GPRESSAVG: 49443500 -107.756 41.7691 4.41802 41.9612 73.452 31.8164 2.69379 30.4237 5.62846 TIMING: 49443500 CPU: 74016.5, 0.00882133/step Wall: 74016.5, 0.00882133/step, 1.36363 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49443500 1844.9250 10342.8988 6842.1227 89.6131 -67655.0616 -615.3206 0.0000 0.0000 21820.8124 -27330.0103 308.3609 -49150.8227 -27153.3991 309.5895 -19.0597 -8.9293 311277.6322 -9.4173 -9.5586 LDB: ============= START OF LOAD BALANCING ============== 74020.3 LDB: ============== END OF LOAD BALANCING =============== 74020.3 LDB: =============== DONE WITH MIGRATION ================ 74020.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74020.6 LDB: Largest compute 280 load 0.039910 is 13.4% of average load 0.298211 LDB: Average compute 0.011342 is 3.8% of average load 0.298211 LDB: TIME 74020.6 LOAD: AVG 0.298211 MAX 0.319652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74020.6 LOAD: AVG 0.298211 MAX 0.319652 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74020.6 LOAD: AVG 0.298211 MAX 0.31536 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74020.6 LDB: =============== DONE WITH MIGRATION ================ 74020.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49444000 281.944 254.719 20.5666 254.719 -110.453 -213.491 20.5666 -213.491 79.121 GPRESSURE: 49444000 282.005 205.779 3.66271 225.193 45.6718 -276.472 134.643 -243.377 -92.4646 PRESSAVG: 49444000 13.4139 5.13176 44.4737 5.13176 43.1323 -21.2797 44.4737 -21.2797 35.5682 GPRESSAVG: 49444000 13.2506 6.44529 44.2297 6.90563 42.1099 -20.401 42.2274 -20.901 35.5982 TIMING: 49444000 CPU: 74021, 0.00895125/step Wall: 74021, 0.00895125/step, 1.38247 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49444000 1858.3277 10346.5325 6839.2177 77.4759 -67678.6179 -855.6949 0.0000 0.0000 21985.9755 -27426.7836 310.6949 -49412.7591 -27253.2200 309.0992 83.5371 78.4040 309334.3966 30.7048 30.3196 PRESSURE: 49444500 190.421 -126.681 320.033 -126.681 -291.215 -89.5253 320.033 -89.5253 360.086 GPRESSURE: 49444500 50.2352 -205.179 296.355 -169.658 -181.076 71.6476 326.099 144.34 367.923 PRESSAVG: 49444500 28.1941 36.5844 -68.2142 36.5844 35.1233 13.6676 -68.2142 13.6676 -9.45248 GPRESSAVG: 49444500 29.0424 36.9149 -69.8002 36.9528 33.1925 12.1102 -65.9659 13.4038 -8.59942 TIMING: 49444500 CPU: 74025.5, 0.00891265/step Wall: 74025.5, 0.00891265/step, 1.37527 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49444500 1826.6722 10319.5703 6864.1337 84.6841 -67791.4406 -615.4047 0.0000 0.0000 22065.7891 -27245.9960 311.8228 -49311.7851 -27068.1217 308.7518 86.4309 79.0274 310925.4268 17.9550 17.8785 WRITING COORDINATES TO DCD FILE AT STEP 49445000 WRITING COORDINATES TO RESTART FILE AT STEP 49445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49445000 -156.391 154.76 211.448 154.76 67.478 78.6668 211.448 78.6668 405.827 GPRESSURE: 49445000 -10.3691 79.6222 118.577 113.246 43.7289 -13.5161 97.4096 -168.591 373.772 PRESSAVG: 49445000 -34.5294 -27.4872 -18.2331 -27.4872 -17.4179 -83.0866 -18.2331 -83.0866 -15.847 GPRESSAVG: 49445000 -34.5458 -26.7141 -16.0473 -27.4591 -17.162 -82.4269 -18.1497 -83.9156 -16.3525 TIMING: 49445000 CPU: 74029.9, 0.0088776/step Wall: 74029.9, 0.0088776/step, 1.36863 hours remaining, 3769.523438 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: 49445000 1901.4127 10315.9940 6835.8907 82.0851 -67714.9537 -655.7578 0.0000 0.0000 21831.3686 -27403.9605 308.5101 -49235.3291 -27239.6019 308.6968 105.6382 135.7105 311158.2955 -22.5981 -22.6868 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49445000 LDB: ============= START OF LOAD BALANCING ============== 74034.6 LDB: ============== END OF LOAD BALANCING =============== 74034.6 LDB: =============== DONE WITH MIGRATION ================ 74034.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74034.9 LDB: Largest compute 280 load 0.040513 is 13.5% of average load 0.299668 LDB: Average compute 0.011352 is 3.8% of average load 0.299668 LDB: TIME 74034.9 LOAD: AVG 0.299668 MAX 0.323944 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74035 LOAD: AVG 0.299668 MAX 0.323944 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74035 LOAD: AVG 0.299668 MAX 0.31746 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74035 LDB: =============== DONE WITH MIGRATION ================ 74035 Info: useSync: 1 useProxySync: 0 PRESSURE: 49445500 -293.797 20.3714 -447.905 20.3714 -234.296 31.1351 -447.905 31.1351 -259.992 GPRESSURE: 49445500 -262.578 24.9594 -366.518 86.67 -334.976 -108.896 -383.72 292.245 -169.873 PRESSAVG: 49445500 19.0522 -8.6582 -58.6598 -8.6582 -42.5895 38.6297 -58.6598 38.6297 -14.2734 GPRESSAVG: 49445500 20.0456 -11.7962 -58.064 -10.0732 -43.3043 37.3146 -57.8007 39.7403 -15.1272 TIMING: 49445500 CPU: 74034.4, 0.00902742/step Wall: 74034.4, 0.00902742/step, 1.39047 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49445500 1876.7052 10450.7855 6849.7521 94.7554 -67703.4482 -650.0052 0.0000 0.0000 21817.7944 -27263.6610 308.3183 -49081.4554 -27093.9655 309.5358 -262.6949 -255.8089 309811.4807 -12.6036 -12.7953 PRESSURE: 49446000 144.068 -40.1833 587.428 -40.1833 -355.167 80.0347 587.428 80.0347 -49.8679 GPRESSURE: 49446000 139.121 64.6801 548.614 -19.1544 -309.689 120.012 341.833 -15.1269 -92.6022 PRESSAVG: 49446000 -47.3453 -10.155 -5.50275 -10.155 -11.8693 64.0494 -5.50275 64.0494 6.34834 GPRESSAVG: 49446000 -48.8278 -10.4786 -5.39633 -7.63699 -13.2274 66.0498 -5.41578 60.5242 6.30528 TIMING: 49446000 CPU: 74038.9, 0.00888066/step Wall: 74038.9, 0.00888066/step, 1.36664 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49446000 1888.7574 10522.4673 6792.0323 72.7106 -67482.7787 -865.3940 0.0000 0.0000 22120.6203 -26951.5848 312.5977 -49072.2051 -26791.9096 310.5374 -86.9888 -87.7233 310013.5990 -17.6221 -18.5833 PRESSURE: 49446500 -273.925 -171.617 36.4696 -171.617 256.115 -129.605 36.4696 -129.605 -494.434 GPRESSURE: 49446500 -397.044 -159.647 1.10736 -82.9256 286.466 37.7569 -121.958 -117.305 -419.266 PRESSAVG: 49446500 -18.1512 -54.7708 3.32996 -54.7708 43.4948 -36.5322 3.32996 -36.5322 -15.9276 GPRESSAVG: 49446500 -18.1952 -56.6829 4.16451 -52.5736 42.8479 -37.4385 4.89036 -37.8281 -15.7185 TIMING: 49446500 CPU: 74043.3, 0.00887227/step Wall: 74043.3, 0.00887227/step, 1.36411 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49446500 1839.1760 10178.5790 6897.8457 92.0570 -67755.3886 -547.3994 0.0000 0.0000 21980.3418 -27314.7884 310.6153 -49295.1303 -27134.8470 311.1171 -170.7479 -176.6147 311541.5275 3.1387 2.9781 LDB: ============= START OF LOAD BALANCING ============== 74048.8 LDB: ============== END OF LOAD BALANCING =============== 74048.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74048.8 LDB: ============= START OF LOAD BALANCING ============== 74049.2 LDB: Largest compute 280 load 0.041200 is 13.7% of average load 0.301292 LDB: Average compute 0.011391 is 3.8% of average load 0.301292 LDB: TIME 74049.2 LOAD: AVG 0.301292 MAX 0.325778 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74049.2 LOAD: AVG 0.301292 MAX 0.325778 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74049.2 LOAD: AVG 0.301292 MAX 0.318815 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74049.2 LDB: =============== DONE WITH MIGRATION ================ 74049.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49447000 391.727 -44.1357 -425.178 -44.1357 270.971 -271.002 -425.178 -271.002 -616.775 GPRESSURE: 49447000 449.436 -5.42299 -341.935 -29.1328 214.527 -180.728 -360.03 -159.511 -549.227 PRESSAVG: 49447000 -38.873 -9.52228 52.1359 -9.52228 51.9702 -22.7798 52.1359 -22.7798 -9.31004 GPRESSAVG: 49447000 -40.6515 -9.53798 52.605 -12.8869 53.0738 -22.9545 51.2438 -20.8697 -9.96811 TIMING: 49447000 CPU: 74047.8, 0.00895284/step Wall: 74047.8, 0.00895284/step, 1.37526 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49447000 1872.7417 10287.9819 6814.3867 73.6247 -67692.0103 -701.7046 0.0000 0.0000 21772.3583 -27572.6217 307.6762 -49344.9800 -27394.4107 309.5429 15.3077 38.2454 310311.9953 1.2624 0.8181 PRESSURE: 49447500 12.0238 345.721 -157.247 345.721 7.66026 -73.8355 -157.247 -73.8355 -62.5532 GPRESSURE: 49447500 9.97593 410.376 -175.343 245.374 79.2528 -140.144 -223.353 -285.047 -147.822 PRESSAVG: 49447500 -29.0367 -3.39441 13.0486 -3.39441 39.0702 -42.3528 13.0486 -42.3528 -9.96362 GPRESSAVG: 49447500 -27.0403 -4.59665 13.8704 -4.25458 37.3978 -42.0836 13.4633 -44.0974 -9.53858 TIMING: 49447500 CPU: 74052.2, 0.00890934/step Wall: 74052.2, 0.00890934/step, 1.36734 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49447500 1869.3911 10425.2658 6817.0392 84.3691 -67565.4934 -727.4474 0.0000 0.0000 21867.0474 -27229.8282 309.0143 -49096.8756 -27066.1433 309.0744 -14.2897 -19.5312 311631.0248 0.0233 0.2729 PRESSURE: 49448000 -460.099 9.15861 208.178 9.15861 -84.8109 -191.073 208.178 -191.073 33.4538 GPRESSURE: 49448000 -463.123 -22.1525 380.747 -67.326 -48.9275 -163.738 -36.5976 -120.904 68.6144 PRESSAVG: 49448000 -64.5807 2.81729 -12.8878 2.81729 45.9289 -2.96008 -12.8878 -2.96008 17.1479 GPRESSAVG: 49448000 -64.7888 3.47411 -9.7363 2.23467 46.0951 -2.74087 -15.2562 -4.30836 16.6603 TIMING: 49448000 CPU: 74056.7, 0.00887204/step Wall: 74056.7, 0.00887204/step, 1.36038 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49448000 1866.5739 10344.7780 6847.9002 90.8193 -67639.8779 -596.2406 0.0000 0.0000 22001.0616 -27084.9854 310.9081 -49086.0471 -26909.5380 310.9509 -170.4854 -147.8121 311470.4296 -0.5013 -0.6778 PRESSURE: 49448500 -52.1771 12.7721 -44.5845 12.7721 -616.946 160.568 -44.5845 160.568 -243.106 GPRESSURE: 49448500 -128.922 47.0791 -189.537 84.2537 -372.287 149.156 -67.0571 -50.9015 -352.856 PRESSAVG: 49448500 -7.98406 10.3321 -27.0281 10.3321 -34.5881 -30.9259 -27.0281 -30.9259 -0.779617 GPRESSAVG: 49448500 -8.32734 8.85462 -28.5025 10.3936 -36.3109 -31.6196 -24.54 -29.3691 0.492166 TIMING: 49448500 CPU: 74061.1, 0.00881604/step Wall: 74061.1, 0.00881604/step, 1.35057 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49448500 1900.9749 10363.2849 6838.1437 83.0567 -67467.2473 -774.5124 0.0000 0.0000 21792.2076 -27264.0918 307.9567 -49056.2994 -27098.6484 309.3817 -304.0761 -284.6881 311906.2838 -14.4506 -14.7154 LDB: ============= START OF LOAD BALANCING ============== 74063 LDB: ============== END OF LOAD BALANCING =============== 74063 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74063 LDB: ============= START OF LOAD BALANCING ============== 74063.4 LDB: Largest compute 2534 load 0.039554 is 13.2% of average load 0.299568 LDB: Average compute 0.011348 is 3.8% of average load 0.299568 LDB: TIME 74063.4 LOAD: AVG 0.299568 MAX 0.323169 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74063.4 LOAD: AVG 0.299568 MAX 0.323169 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74063.4 LOAD: AVG 0.299568 MAX 0.317333 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74063.4 LDB: =============== DONE WITH MIGRATION ================ 74063.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49449000 -908.867 164.538 -133.73 164.538 -1080.31 116.29 -133.73 116.29 -364.257 GPRESSURE: 49449000 -876.849 226.259 -100.248 147.151 -960.155 101.778 -133.192 171.93 -450.578 PRESSAVG: 49449000 67.445 -10.4826 -87.4717 -10.4826 -22.9938 -55.96 -87.4717 -55.96 15.1836 GPRESSAVG: 49449000 66.9906 -10.1121 -87.9627 -10.4574 -22.6428 -59.2506 -87.588 -54.0638 15.5629 TIMING: 49449000 CPU: 74065.5, 0.00886714/step Wall: 74065.5, 0.00886714/step, 1.35717 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49449000 1873.1605 10302.7241 6897.8622 91.0131 -67466.1316 -777.3772 0.0000 0.0000 22106.5188 -26972.2300 312.3984 -49078.7488 -26787.5750 310.3046 -784.4782 -762.5275 311269.3465 19.8783 19.9702 PRESSURE: 49449500 -860.485 342.485 44.7399 342.485 -282.885 63.5973 44.7399 63.5973 -241.779 GPRESSURE: 49449500 -664.203 331.292 -38.0104 263.741 -281.794 66.7953 76.7827 -160.235 -403.476 PRESSAVG: 49449500 -54.4108 26.2249 -34.1971 26.2249 41.8657 -0.778141 -34.1971 -0.778141 -19.8837 GPRESSAVG: 49449500 -53.628 25.4731 -34.9684 27.9227 42.1596 0.723077 -36.0933 -0.488797 -19.6127 TIMING: 49449500 CPU: 74070, 0.00889587/step Wall: 74070, 0.00889587/step, 1.36033 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49449500 1854.0484 10367.9739 6878.5106 83.4588 -67504.3422 -765.8076 0.0000 0.0000 21927.4696 -27158.6885 309.8681 -49086.1581 -26988.8808 311.1410 -461.7166 -449.8242 310764.7598 -10.8096 -10.3604 WRITING COORDINATES TO DCD FILE AT STEP 49450000 WRITING COORDINATES TO RESTART FILE AT STEP 49450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49450000 -57.3592 -25.793 -246.186 -25.793 192.804 -8.24815 -246.186 -8.24815 -32.0471 GPRESSURE: 49450000 -100.834 -53.3925 -289.041 136.171 253.476 115.913 -100.375 239.164 -73.1579 PRESSAVG: 49450000 -2.42658 15.5871 -0.871204 15.5871 -42.7034 -48.7239 -0.871204 -48.7239 -26.6496 GPRESSAVG: 49450000 -2.02752 14.6385 0.778013 16.5298 -43.7826 -50.0474 0.309798 -47.6051 -25.417 TIMING: 49450000 CPU: 74074.5, 0.00906621/step Wall: 74074.5, 0.00906621/step, 1.38512 hours remaining, 3769.523438 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: 49450000 1827.9742 10351.6206 6867.1014 69.2788 -67692.4143 -577.6448 0.0000 0.0000 21886.2598 -27267.8243 309.2858 -49154.0841 -27101.6321 308.9327 34.4660 26.4949 311846.2677 -23.9265 -23.7424 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49450000 LDB: ============= START OF LOAD BALANCING ============== 74077.3 LDB: ============== END OF LOAD BALANCING =============== 74077.3 LDB: =============== DONE WITH MIGRATION ================ 74077.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74077.7 LDB: Largest compute 280 load 0.040927 is 13.6% of average load 0.300639 LDB: Average compute 0.011337 is 3.8% of average load 0.300639 LDB: TIME 74077.7 LOAD: AVG 0.300639 MAX 0.326507 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74077.7 LOAD: AVG 0.300639 MAX 0.326507 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74077.7 LOAD: AVG 0.300639 MAX 0.318162 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74077.7 LDB: =============== DONE WITH MIGRATION ================ 74077.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49450500 -249.423 114.167 -96.7528 114.167 -453.666 18.6796 -96.7528 18.6796 174.88 GPRESSURE: 49450500 -198.598 -1.70178 -182.047 73.6648 -353.603 -18.8009 -26.8146 158.904 170.057 PRESSAVG: 49450500 3.68831 38.222 18.7236 38.222 -21.8107 -30.0981 18.7236 -30.0981 45.2664 GPRESSAVG: 49450500 2.68755 39.2953 18.5693 40.1002 -21.7854 -29.6121 17.7685 -30.4242 45.2221 TIMING: 49450500 CPU: 74079, 0.00895941/step Wall: 74079, 0.00895941/step, 1.36755 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49450500 1877.4935 10374.7914 6876.2726 73.8442 -67544.2669 -728.7210 0.0000 0.0000 21820.7001 -27249.8862 308.3593 -49070.5863 -27081.4995 310.3628 -176.0697 -127.3811 311632.3241 9.0480 8.7081 PRESSURE: 49451000 -126.944 29.6314 -276.323 29.6314 -402.483 -224.861 -276.323 -224.861 -107.858 GPRESSURE: 49451000 -127.618 184.582 -324.316 12.0759 -335.541 -170.756 -306.629 -71.6074 -143.35 PRESSAVG: 49451000 47.0189 -12.8988 8.82016 -12.8988 -26.5638 -21.8522 8.82016 -21.8522 -2.23954 GPRESSAVG: 49451000 49.2636 -12.1002 9.68777 -14.309 -26.1104 -20.3308 10.3725 -22.4606 -3.03132 TIMING: 49451000 CPU: 74083.4, 0.00894288/step Wall: 74083.4, 0.00894288/step, 1.36379 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49451000 1861.4862 10430.6861 6847.9750 86.1132 -67576.1852 -728.8847 0.0000 0.0000 22070.1690 -27008.6403 311.8847 -49078.8094 -26844.6377 309.9537 -212.4281 -202.1697 311251.2278 6.0719 6.7073 PRESSURE: 49451500 -376.658 -342.326 -127.255 -342.326 810.608 -483.441 -127.255 -483.441 -220.723 GPRESSURE: 49451500 -179.318 -338.53 -103.701 -314.567 643.875 -426.166 -238.196 -268.279 -253.785 PRESSAVG: 49451500 -60.318 17.6905 -6.09213 17.6905 -5.24861 -6.52085 -6.09213 -6.52085 10.1279 GPRESSAVG: 49451500 -61.1554 16.8049 -5.68573 18.2973 -7.31666 -8.32248 -5.53015 -4.9835 9.37228 TIMING: 49451500 CPU: 74087.9, 0.00893079/step Wall: 74087.9, 0.00893079/step, 1.36071 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49451500 1864.7076 10568.8080 6842.7027 75.7255 -67812.3726 -467.0589 0.0000 0.0000 21943.5586 -26983.9291 310.0955 -48927.4877 -26813.6659 311.5565 71.0755 70.2573 312391.9873 -18.4796 -19.6999 LDB: ============= START OF LOAD BALANCING ============== 74091.6 LDB: ============== END OF LOAD BALANCING =============== 74091.6 LDB: =============== DONE WITH MIGRATION ================ 74091.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74092 LDB: Largest compute 110 load 0.041787 is 13.9% of average load 0.299730 LDB: Average compute 0.011365 is 3.8% of average load 0.299730 LDB: TIME 74092 LOAD: AVG 0.29973 MAX 0.328171 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74092 LOAD: AVG 0.29973 MAX 0.328171 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74092 LOAD: AVG 0.29973 MAX 0.31703 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74092 LDB: =============== DONE WITH MIGRATION ================ 74092 Info: useSync: 1 useProxySync: 0 PRESSURE: 49452000 225.817 253.186 -111.714 253.186 -9.86196 -74.2189 -111.714 -74.2189 -213.15 GPRESSURE: 49452000 454.317 133.957 -375.421 462.039 -174.437 167.643 34.4292 -189.913 -254.754 PRESSAVG: 49452000 13.4119 -0.967174 -8.94829 -0.967174 -66.374 23.5357 -8.94829 23.5357 4.28522 GPRESSAVG: 49452000 14.0338 -1.63491 -11.4253 -1.20528 -64.8563 23.6432 -8.32047 23.7062 4.81106 TIMING: 49452000 CPU: 74092.4, 0.00888454/step Wall: 74092.4, 0.00888454/step, 1.35242 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49452000 1882.0434 10511.5343 6834.3613 88.9698 -67429.2534 -773.0166 0.0000 0.0000 21842.3835 -27042.9777 308.6658 -48885.3612 -26875.1509 311.1242 0.9353 8.3756 311965.2082 -16.2256 -15.3371 PRESSURE: 49452500 -54.789 410.722 -365.921 410.722 14.6965 -68.1032 -365.921 -68.1032 -11.9418 GPRESSURE: 49452500 -20.1482 215.873 -377.473 401.264 -41.7169 -247.227 -356.335 35.975 -11.9338 PRESSAVG: 49452500 32.9913 59.4259 -42.0155 59.4259 -37.5365 91.482 -42.0155 91.482 15.301 GPRESSAVG: 49452500 32.487 58.1668 -39.2687 58.914 -36.2067 91.7484 -44.4155 93.4037 16.1016 TIMING: 49452500 CPU: 74096.8, 0.00882705/step Wall: 74096.8, 0.00882704/step, 1.34245 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49452500 1791.9804 10477.5936 6843.8455 77.0748 -67823.3846 -553.6847 0.0000 0.0000 21806.4631 -27380.1120 308.1581 -49186.5751 -27196.8712 310.0713 -17.3448 -24.5997 311298.5391 3.5853 4.1273 PRESSURE: 49453000 -0.650084 -118.386 507.634 -118.386 -353.087 41.8625 507.634 41.8625 285.217 GPRESSURE: 49453000 239.333 -191.072 451.681 -41.3553 -441.071 68.255 287.153 -11.818 193.807 PRESSAVG: 49453000 -21.8862 48.2979 -14.659 48.2979 -0.31914 -3.65193 -14.659 -3.65193 7.82604 GPRESSAVG: 49453000 -22.0463 47.7396 -16.4584 47.6449 -0.0497172 -3.66505 -11.2034 -7.14267 8.53549 TIMING: 49453000 CPU: 74101.2, 0.00885787/step Wall: 74101.2, 0.00885787/step, 1.3459 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49453000 1895.1567 10246.3287 6869.9407 77.7821 -67824.6186 -515.2802 0.0000 0.0000 21781.0540 -27469.6365 307.7991 -49250.6905 -27307.1870 308.9775 -22.8398 -2.6438 311952.3487 -4.7931 -4.5202 LDB: ============= START OF LOAD BALANCING ============== 74105.8 LDB: ============== END OF LOAD BALANCING =============== 74105.8 LDB: =============== DONE WITH MIGRATION ================ 74105.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74106.2 LDB: Largest compute 110 load 0.040169 is 13.4% of average load 0.299850 LDB: Average compute 0.011323 is 3.8% of average load 0.299850 LDB: TIME 74106.2 LOAD: AVG 0.29985 MAX 0.322296 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74106.2 LOAD: AVG 0.29985 MAX 0.322296 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74106.2 LOAD: AVG 0.29985 MAX 0.316697 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74106.2 LDB: =============== DONE WITH MIGRATION ================ 74106.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49453500 -129.532 -180.219 -434.696 -180.219 77.9259 -237.916 -434.696 -237.916 335.934 GPRESSURE: 49453500 13.8847 -189.391 -544.254 -191.842 110.314 -174.285 -321.966 -404.403 207.65 PRESSAVG: 49453500 -69.5135 3.44557 25.0393 3.44557 -0.842136 49.5669 25.0393 49.5669 -8.89322 GPRESSAVG: 49453500 -68.1054 4.6522 25.6927 5.68367 -2.64819 47.9178 26.2907 50.2682 -7.67553 TIMING: 49453500 CPU: 74105.7, 0.008932/step Wall: 74105.7, 0.008932/step, 1.35593 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49453500 1870.1670 10270.7375 6845.2792 80.0001 -67966.8496 -463.1507 0.0000 0.0000 21942.6793 -27421.1370 310.0831 -49363.8163 -27247.4086 309.1008 94.7762 110.6163 312483.4469 -26.4163 -26.1431 PRESSURE: 49454000 -809.537 -170.472 131.326 -170.472 -228.028 -166.901 131.326 -166.901 -50.7678 GPRESSURE: 49454000 -634.321 -197.124 64.9157 -159.479 -372.578 -63.254 187.418 -124.145 -15.911 PRESSAVG: 49454000 -31.4246 18.4828 -43.7916 18.4828 53.7251 20.0066 -43.7916 20.0066 -10.362 GPRESSAVG: 49454000 -30.1643 17.0203 -42.3789 20.1155 54.0939 19.6471 -44.398 21.5905 -11.263 TIMING: 49454000 CPU: 74110.1, 0.0089371/step Wall: 74110.1, 0.0089371/step, 1.35546 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49454000 1888.9766 10428.3487 6814.9472 81.7983 -67890.3100 -603.7032 0.0000 0.0000 21928.0520 -27351.8904 309.8764 -49279.9423 -27184.2341 309.2613 -362.7777 -340.9365 313208.6687 3.9795 4.2222 PRESSURE: 49454500 57.4471 -123.635 -211.064 -123.635 -191.911 -21.1721 -211.064 -21.1721 -749.285 GPRESSURE: 49454500 41.6643 -247.641 -137.522 -96.0578 -202.501 -119.126 -85.3264 -39.6677 -632.293 PRESSAVG: 49454500 -41.4647 35.863 -9.17438 35.863 60.4911 -29.6107 -9.17438 -29.6107 9.81573 GPRESSAVG: 49454500 -41.7143 36.9033 -9.19721 36.2075 62.5873 -29.9422 -9.13464 -26.8675 9.6197 TIMING: 49454500 CPU: 74114.6, 0.0088731/step Wall: 74114.6, 0.0088731/step, 1.34452 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49454500 1879.5160 10297.5234 6853.5394 86.1484 -67732.2516 -546.9578 0.0000 0.0000 22147.8146 -27014.6676 312.9820 -49162.4822 -26841.4102 310.6029 -294.5828 -264.3765 312404.6890 9.6140 10.1642 LDB: ============= START OF LOAD BALANCING ============== 74120.1 LDB: ============== END OF LOAD BALANCING =============== 74120.1 LDB: =============== DONE WITH MIGRATION ================ 74120.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74120.4 LDB: Largest compute 280 load 0.041193 is 13.7% of average load 0.300741 LDB: Average compute 0.011366 is 3.8% of average load 0.300741 LDB: TIME 74120.4 LOAD: AVG 0.300741 MAX 0.32699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74120.4 LOAD: AVG 0.300741 MAX 0.32699 PROXIES: TOTAL 1091 MAXPE 15 MAXPATCH 17 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74120.4 LOAD: AVG 0.300741 MAX 0.318424 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74120.4 LDB: =============== DONE WITH MIGRATION ================ 74120.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49455000 WRITING COORDINATES TO RESTART FILE AT STEP 49455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49455000 -30.7976 -28.8311 495.193 -28.8311 348.566 -186.068 495.193 -186.068 367.642 GPRESSURE: 49455000 -15.3331 -68.0729 384.469 27.7063 338.926 -234.247 563.426 -153.855 333.892 PRESSAVG: 49455000 -32.5671 36.5188 -0.766767 36.5188 46.5253 7.42099 -0.766767 7.42099 -10.4473 GPRESSAVG: 49455000 -34.0092 37.996 -0.216168 36.5858 45.2913 7.76588 -0.826273 6.09926 -8.92927 TIMING: 49455000 CPU: 74119, 0.00892091/step Wall: 74119, 0.00892091/step, 1.35053 hours remaining, 3769.523438 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: 49455000 1867.7314 10392.2781 6866.4557 89.8195 -67699.8802 -641.3405 0.0000 0.0000 21919.5502 -27205.3858 309.7562 -49124.9360 -27039.1522 310.6880 228.4700 219.1615 311065.2324 1.1703 0.7843 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49455000 WRITING VELOCITIES TO RESTART FILE AT STEP 49455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49455500 -521.32 -135 -125.391 -135 -214.784 -80.3675 -125.391 -80.3675 285.121 GPRESSURE: 49455500 -427.606 86.0183 87.6214 -50.2403 -143.135 -128.298 101.231 -129.688 152.904 PRESSAVG: 49455500 -39.0341 -56.6196 98.1386 -56.6196 76.3073 -48.1369 98.1386 -48.1369 -27.0722 GPRESSAVG: 49455500 -38.5522 -57.2818 97.6816 -55.0639 76.2357 -46.5049 95.7104 -50.2359 -28.2983 TIMING: 49455500 CPU: 74123.4, 0.00883218/step Wall: 74123.4, 0.00883218/step, 1.33587 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49455500 1875.9061 10324.9378 6880.1235 92.3958 -67770.7518 -596.7032 0.0000 0.0000 21993.2794 -27200.8124 310.7981 -49194.0918 -27020.4363 310.5700 -150.3275 -139.2790 311175.4641 3.4003 3.1284 PRESSURE: 49456000 646.128 -85.5255 92.3551 -85.5255 762.985 -311.061 92.3551 -311.061 -277.619 GPRESSURE: 49456000 634.612 -154.663 272.411 28.6882 744.985 -274.195 63.6443 -292.048 -198.435 PRESSAVG: 49456000 -35.3164 -45.8437 40.9496 -45.8437 -29.5517 -19.3482 40.9496 -19.3482 0.663381 GPRESSAVG: 49456000 -35.2703 -45.5532 41.1891 -45.712 -29.3351 -16.8727 41.2459 -21.1082 0.171585 TIMING: 49456000 CPU: 74127.9, 0.00886327/step Wall: 74127.9, 0.00886327/step, 1.33934 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49456000 1825.6770 10359.6210 6862.4254 94.4838 -67603.3122 -749.9172 0.0000 0.0000 21846.9523 -27364.0698 308.7303 -49211.0221 -27190.4287 309.5055 377.1646 393.7207 309598.4427 -21.4016 -21.4779 PRESSURE: 49456500 160.706 -53.9979 -32.0052 -53.9979 20.1945 235.762 -32.0052 235.762 -455.419 GPRESSURE: 49456500 102.335 -295.68 139.876 161.844 44.5946 246.404 -65.9252 160.608 -458.292 PRESSAVG: 49456500 -47.8188 -123.846 -29.3629 -123.846 45.1564 28.5577 -29.3629 28.5577 -18.1067 GPRESSAVG: 49456500 -46.7075 -126.396 -30.9578 -122.593 47.0776 28.3741 -28.5687 31.4206 -18.1018 TIMING: 49456500 CPU: 74132.3, 0.00889575/step Wall: 74132.3, 0.00889576/step, 1.34301 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49456500 1895.7881 10312.4639 6825.0507 75.2548 -68054.6054 -517.0729 0.0000 0.0000 21794.8780 -27668.2428 307.9944 -49463.1208 -27491.0269 308.9833 -91.5062 -103.7872 310685.3771 -6.9231 -5.9106 LDB: ============= START OF LOAD BALANCING ============== 74134.3 LDB: ============== END OF LOAD BALANCING =============== 74134.3 LDB: =============== DONE WITH MIGRATION ================ 74134.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74134.6 LDB: Largest compute 280 load 0.039873 is 13.2% of average load 0.300981 LDB: Average compute 0.011376 is 3.8% of average load 0.300981 LDB: TIME 74134.6 LOAD: AVG 0.300981 MAX 0.323214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74134.6 LOAD: AVG 0.300981 MAX 0.323214 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74134.6 LOAD: AVG 0.300981 MAX 0.318582 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74134.6 LDB: =============== DONE WITH MIGRATION ================ 74134.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49457000 -211.015 -454.693 191.305 -454.693 189.856 100.87 191.305 100.87 126.609 GPRESSURE: 49457000 -251.672 -557.326 244.791 -486.037 217.722 -8.05258 29.2344 68.2202 206.634 PRESSAVG: 49457000 70.3634 -69.3893 -1.49371 -69.3893 -61.2294 33.7373 -1.49371 33.7373 27.3489 GPRESSAVG: 49457000 71.2576 -68.4946 -2.34812 -69.1702 -62.5735 32.6878 -2.90847 34.4564 28.1385 TIMING: 49457000 CPU: 74136.8, 0.00895953/step Wall: 74136.8, 0.00895953/step, 1.3514 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49457000 1873.1746 10327.4455 6844.4086 82.8425 -68123.4427 -464.0844 0.0000 0.0000 21699.9882 -27759.6677 306.6535 -49459.6559 -27593.8272 308.2502 35.1501 57.5612 309750.7802 12.1609 12.2742 PRESSURE: 49457500 -0.229686 478.418 -140.947 478.418 -415.793 -63.9256 -140.947 -63.9256 678.627 GPRESSURE: 49457500 33.0225 711.016 -80.5133 407.192 -196.862 -176.402 -57.5402 150.45 570.912 PRESSAVG: 49457500 -13.8209 0.831309 -12.4491 0.831309 -10.7201 95.9979 -12.4491 95.9979 -1.11223 GPRESSAVG: 49457500 -13.6304 -1.58904 -11.5408 0.244064 -10.4311 96.0621 -10.1561 96.9853 -1.24228 TIMING: 49457500 CPU: 74141.3, 0.00891785/step Wall: 74141.3, 0.00891785/step, 1.34387 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49457500 1872.5632 10487.3066 6867.4329 88.0946 -67977.8097 -594.8326 0.0000 0.0000 21763.1737 -27494.0712 307.5464 -49257.2450 -27321.1145 308.3609 87.5348 135.6908 310953.0952 -8.5511 -8.4346 PRESSURE: 49458000 -226.534 -183.274 -434.89 -183.274 373.462 233.911 -434.89 233.911 268.358 GPRESSURE: 49458000 10.1806 -237.946 -412.016 -183.437 334.156 427.175 -416.282 321.574 91.4118 PRESSAVG: 49458000 14.8639 -50.6464 -20.018 -50.6464 1.7786 16.1151 -20.018 16.1151 -1.67783 GPRESSAVG: 49458000 14.3807 -51.1428 -21.2037 -51.5 4.57359 17.8921 -22.4627 17.857 -1.51249 TIMING: 49458000 CPU: 74145.7, 0.00890329/step Wall: 74145.7, 0.00890329/step, 1.34044 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49458000 1896.7027 10356.0039 6830.1009 79.4846 -67953.8393 -613.0014 0.0000 0.0000 22025.9330 -27378.6156 311.2596 -49404.5486 -27200.1152 309.7034 138.4286 145.2494 310234.9744 4.9882 5.8139 LDB: ============= START OF LOAD BALANCING ============== 74148.5 LDB: ============== END OF LOAD BALANCING =============== 74148.5 LDB: =============== DONE WITH MIGRATION ================ 74148.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74148.9 LDB: Largest compute 280 load 0.041553 is 13.9% of average load 0.299664 LDB: Average compute 0.011366 is 3.8% of average load 0.299664 LDB: TIME 74148.9 LOAD: AVG 0.299664 MAX 0.316142 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74148.9 LOAD: AVG 0.299664 MAX 0.316142 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74148.9 LOAD: AVG 0.299664 MAX 0.316142 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74148.9 LDB: =============== DONE WITH MIGRATION ================ 74148.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49458500 -54.9708 113.784 217.358 113.784 343.007 87.0001 217.358 87.0001 196.643 GPRESSURE: 49458500 93.0917 65.5626 244.052 144.794 168.218 106.603 -0.0701231 -125.603 274.604 PRESSAVG: 49458500 41.3786 -15.9763 22.5071 -15.9763 12.7296 22.9866 22.5071 22.9866 -25.8505 GPRESSAVG: 49458500 42.1711 -16.1691 22.2147 -14.3933 12.106 20.0107 23.3692 22.5511 -23.0439 TIMING: 49458500 CPU: 74150.1, 0.00885762/step Wall: 74150.1, 0.00885762/step, 1.33233 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49458500 1842.0671 10237.7899 6755.8154 82.7684 -67817.5431 -627.3121 0.0000 0.0000 21761.9773 -27764.4371 307.5295 -49526.4144 -27589.2967 308.4675 161.5599 178.6380 310933.7147 9.4193 10.4110 PRESSURE: 49459000 -615.929 52.2638 193.183 52.2638 -328.701 -329.585 193.183 -329.585 -318.546 GPRESSURE: 49459000 -534.423 -152.33 394.715 -11.1844 -356.626 -282.133 151.916 -474.276 -389.123 PRESSAVG: 49459000 -22.1458 -7.11998 8.6263 -7.11998 22.7996 36.3125 8.6263 36.3125 15.582 GPRESSAVG: 49459000 -22.1651 -8.45213 8.49486 -7.37515 24.6338 37.9884 7.87039 35.6473 15.2713 TIMING: 49459000 CPU: 74154.6, 0.00885829/step Wall: 74154.6, 0.00885829/step, 1.3312 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49459000 1858.5593 10292.1687 6858.4433 77.9630 -67737.1576 -705.0588 0.0000 0.0000 21905.8706 -27449.2115 309.5629 -49355.0821 -27279.4016 308.3025 -421.0587 -426.7238 312024.1764 5.4119 5.9133 PRESSURE: 49459500 206.462 112.992 73.2856 112.992 -224.078 -253.645 73.2856 -253.645 -357.68 GPRESSURE: 49459500 69.0671 236.872 57.0629 74.9976 -66.7756 -231.286 -176.805 30.0176 -359.317 PRESSAVG: 49459500 59.5793 -37.137 -18.0736 -37.137 -53.6375 35.155 -18.0736 35.155 2.93418 GPRESSAVG: 49459500 56.9931 -36.4776 -18.9918 -39.3573 -51.1903 34.4704 -17.8249 34.7939 3.04815 TIMING: 49459500 CPU: 74159, 0.00884696/step Wall: 74159, 0.00884696/step, 1.32827 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49459500 1842.4024 10261.7368 6812.2189 83.2290 -67629.4754 -669.6947 0.0000 0.0000 21770.7911 -27528.7918 307.6540 -49299.5829 -27364.5067 308.4751 -125.0984 -119.0085 310948.6530 2.9586 2.9503 LDB: ============= START OF LOAD BALANCING ============== 74162.7 LDB: ============== END OF LOAD BALANCING =============== 74162.7 LDB: =============== DONE WITH MIGRATION ================ 74162.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74163.1 LDB: Largest compute 118 load 0.038293 is 12.8% of average load 0.300003 LDB: Average compute 0.011344 is 3.8% of average load 0.300003 LDB: TIME 74163.1 LOAD: AVG 0.300003 MAX 0.33581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74163.1 LOAD: AVG 0.300003 MAX 0.33581 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74163.1 LOAD: AVG 0.300003 MAX 0.317386 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74163.1 LDB: =============== DONE WITH MIGRATION ================ 74163.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49460000 WRITING COORDINATES TO RESTART FILE AT STEP 49460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49460000 383.077 -148.374 23.7254 -148.374 92.2342 9.88947 23.7254 9.88947 2.72879 GPRESSURE: 49460000 347.211 -337.115 -13.9895 1.97069 126.53 29.6856 168.798 148.533 65.8719 PRESSAVG: 49460000 -14.6847 -98.4864 27.4677 -98.4864 46.0066 38.6358 27.4677 38.6358 18.1139 GPRESSAVG: 49460000 -14.5651 -98.0884 26.3699 -97.2511 44.5897 38.7678 27.0024 39.2512 18.8966 TIMING: 49460000 CPU: 74163.4, 0.00889623/step Wall: 74163.4, 0.00889623/step, 1.33443 hours remaining, 3769.523438 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: 49460000 1870.7468 10389.1645 6887.9975 76.0328 -67731.5650 -711.4826 0.0000 0.0000 21767.3664 -27451.7396 307.6056 -49219.1060 -27287.4515 309.1434 159.3468 179.8712 310466.6941 16.4786 16.3070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49460000 PRESSURE: 49460500 -12.295 -87.0943 38.0422 -87.0943 6.39434 -129.796 38.0422 -129.796 -193.642 GPRESSURE: 49460500 54.9891 -66.0546 -62.1181 -129.652 12.5954 -198.313 -39.495 -193.17 -230.724 PRESSAVG: 49460500 8.43934 5.10761 42.4931 5.10761 30.041 21.399 42.4931 21.399 16.45 GPRESSAVG: 49460500 7.76584 8.26838 41.6927 3.52976 30.7624 21.4649 42.0465 21.5188 16.3989 TIMING: 49460500 CPU: 74167.8, 0.00880166/step Wall: 74167.8, 0.00880165/step, 1.31903 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49460500 1842.6731 10372.4568 6860.2198 75.6400 -67383.6263 -855.0631 0.0000 0.0000 22023.8393 -27063.8604 311.2300 -49087.6998 -26890.2434 310.3382 -66.5142 -54.3799 311495.6882 18.3101 18.3091 PRESSURE: 49461000 250.139 -213.122 101.733 -213.122 -485.881 -50.3803 101.733 -50.3803 -172.807 GPRESSURE: 49461000 179.548 -227.669 -55.7841 -199.397 -422.294 -133.419 53.3475 -247.974 -89.6925 PRESSAVG: 49461000 0.298093 -64.849 43.3776 -64.849 22.5661 56.8166 43.3776 56.8166 16.0257 GPRESSAVG: 49461000 -0.414729 -64.9767 41.4705 -63.0157 23.0918 57.7171 40.5128 56.3339 16.7076 TIMING: 49461000 CPU: 74172.3, 0.00885756/step Wall: 74172.3, 0.00885757/step, 1.32617 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49461000 1852.7596 10413.6631 6837.3966 75.9460 -67648.2308 -754.9738 0.0000 0.0000 22120.9897 -27102.4496 312.6029 -49223.4393 -26926.7357 311.3011 -136.1830 -110.8129 310456.6004 12.9633 13.1282 LDB: ============= START OF LOAD BALANCING ============== 74176.9 LDB: ============== END OF LOAD BALANCING =============== 74176.9 LDB: =============== DONE WITH MIGRATION ================ 74176.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74177.2 LDB: Largest compute 81 load 0.039292 is 13.1% of average load 0.300000 LDB: Average compute 0.011358 is 3.8% of average load 0.300000 LDB: TIME 74177.2 LOAD: AVG 0.3 MAX 0.319702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74177.2 LOAD: AVG 0.3 MAX 0.319702 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74177.2 LOAD: AVG 0.3 MAX 0.317789 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74177.2 LDB: =============== DONE WITH MIGRATION ================ 74177.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49461500 20.6322 -112.931 202.94 -112.931 -32.4651 -122.844 202.94 -122.844 -66.4967 GPRESSURE: 49461500 44.7084 -100.774 261.993 -150.153 -27.5612 -222.717 160.548 -180.034 -77.3183 PRESSAVG: 49461500 -11.4362 -66.6837 -3.57699 -66.6837 -22.915 -36.6049 -3.57699 -36.6049 -11.8873 GPRESSAVG: 49461500 -13.4286 -67.5207 -3.14743 -67.592 -23.7612 -35.4269 -2.04101 -36.0147 -11.3372 TIMING: 49461500 CPU: 74176.7, 0.0088787/step Wall: 74176.7, 0.0088787/step, 1.32811 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49461500 1887.5584 10302.0187 6826.2860 76.9435 -67660.3353 -773.5503 0.0000 0.0000 22052.7564 -27288.3228 311.6386 -49341.0792 -27106.1075 310.7936 -26.1099 -20.0571 310786.5563 -15.4128 -16.1757 PRESSURE: 49462000 564.052 -65.634 252.893 -65.634 748.85 -47.7775 252.893 -47.7775 178.961 GPRESSURE: 49462000 699.641 -3.94004 184.808 -122.249 718.511 106.712 392.205 169.488 124.067 PRESSAVG: 49462000 59.2927 -79.7683 40.4511 -79.7683 -32.3039 49.2862 40.4511 49.2862 16.404 GPRESSAVG: 49462000 59.8532 -78.9295 40.2465 -80.3804 -33.3618 46.7798 40.5908 49.7002 14.8378 TIMING: 49462000 CPU: 74181.2, 0.00889581/step Wall: 74181.2, 0.00889581/step, 1.32943 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49462000 1864.8096 10164.8287 6763.4122 74.8826 -67943.9093 -424.2141 0.0000 0.0000 21894.8928 -27605.2975 309.4078 -49500.1903 -27437.4401 309.0034 497.2876 514.0730 310507.6355 14.4643 13.7764 PRESSURE: 49462500 232.142 -212.2 21.6428 -212.2 -73.7296 2.025 21.6428 2.025 231.17 GPRESSURE: 49462500 450.958 -91.6488 50.0978 -323.509 -28.7723 -231.769 -48.1724 -219.611 46.8317 PRESSAVG: 49462500 14.6104 22.9716 18.7382 22.9716 2.1659 37.345 18.7382 37.345 -25.0815 GPRESSAVG: 49462500 13.7855 23.4364 18.0973 23.6141 1.64378 37.1675 19.6276 37.9542 -25.0888 TIMING: 49462500 CPU: 74185.6, 0.00892985/step Wall: 74185.6, 0.00892985/step, 1.33328 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49462500 1844.9061 10292.0943 6867.9679 87.1469 -67908.5921 -503.7921 0.0000 0.0000 21908.9725 -27411.2964 309.6068 -49320.2690 -27238.1049 308.8168 129.8606 156.3392 310973.1167 -2.7684 -3.2198 LDB: ============= START OF LOAD BALANCING ============== 74191.1 LDB: ============== END OF LOAD BALANCING =============== 74191.1 LDB: =============== DONE WITH MIGRATION ================ 74191.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74191.5 LDB: Largest compute 2453 load 0.040125 is 13.4% of average load 0.299377 LDB: Average compute 0.011360 is 3.8% of average load 0.299377 LDB: TIME 74191.5 LOAD: AVG 0.299377 MAX 0.328435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74191.5 LOAD: AVG 0.299377 MAX 0.328435 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74191.5 LOAD: AVG 0.299377 MAX 0.316111 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74191.5 LDB: =============== DONE WITH MIGRATION ================ 74191.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49463000 86.5358 48.5566 -542.438 48.5566 -372.526 277.248 -542.438 277.248 29.1998 GPRESSURE: 49463000 109.171 -18.8475 -576.921 -178.812 -310.224 271.796 -520.236 283.26 32.0806 PRESSAVG: 49463000 -52.3393 39.9882 -30.1535 39.9882 66.918 18.6031 -30.1535 18.6031 2.3602 GPRESSAVG: 49463000 -52.5904 41.9208 -30.4861 39.2515 65.7819 20.2353 -27.2709 16.6405 5.14925 TIMING: 49463000 CPU: 74190.1, 0.00894742/step Wall: 74190.1, 0.00894742/step, 1.33466 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49463000 1805.2093 10177.6408 6818.7593 79.3090 -67583.6699 -724.2521 0.0000 0.0000 21880.4266 -27546.5769 309.2034 -49427.0036 -27381.5200 308.7715 -85.5967 -56.3239 311484.9580 5.6463 6.1136 PRESSURE: 49463500 770.901 180.695 -82.1706 180.695 269.519 -37.2583 -82.1706 -37.2583 377.491 GPRESSURE: 49463500 796.886 432.582 -128.499 238.726 248.251 -45.2256 25.4662 -198.394 425.138 PRESSAVG: 49463500 86.1113 48.7707 1.61607 48.7707 -74.3638 47.2527 1.61607 47.2527 10.6454 GPRESSAVG: 49463500 84.8169 47.9964 2.65894 49.3626 -74.0254 46.3627 3.0984 47.9058 10.9588 TIMING: 49463500 CPU: 74194.5, 0.00881758/step Wall: 74194.5, 0.00881758/step, 1.31406 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49463500 1836.0805 10392.1797 6784.3470 96.1894 -67867.8880 -474.6153 0.0000 0.0000 21684.0193 -27549.6874 306.4278 -49233.7066 -27387.2157 307.7503 472.6372 490.0916 311621.7831 7.4643 7.2501 PRESSURE: 49464000 226.268 -4.893 -160.189 -4.893 2.8635 205.732 -160.189 205.732 410.118 GPRESSURE: 49464000 127.208 53.6251 -104.498 -167.669 75.8141 250.654 -171.511 247.264 524.52 PRESSAVG: 49464000 60.6217 -9.49948 88.5133 -9.49948 -1.46812 -45.9617 88.5133 -45.9617 -28.2734 GPRESSAVG: 49464000 61.6478 -10.8075 88.1605 -8.75774 -0.862278 -45.7577 89.2355 -46.1903 -27.5152 TIMING: 49464000 CPU: 74199, 0.00891078/step Wall: 74199, 0.00891078/step, 1.32672 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49464000 1857.5835 10286.0627 6817.5718 81.7696 -67953.5258 -553.5455 0.0000 0.0000 21824.3383 -27639.7454 308.4107 -49464.0837 -27474.6497 308.3876 213.0833 242.5138 310009.8090 10.2934 11.0901 PRESSURE: 49464500 -296.702 -232.882 127.793 -232.882 340.073 -40.8853 127.793 -40.8853 490.25 GPRESSURE: 49464500 -321.935 -141.32 79.9918 -52.17 414.84 -128.03 181.846 36.2176 484.483 PRESSAVG: 49464500 71.5454 -21.503 -3.17469 -21.503 14.4023 30.5733 -3.17469 30.5733 -7.00673 GPRESSAVG: 49464500 69.0303 -21.5507 -2.58634 -20.8193 13.315 30.7216 -4.78812 29.4418 -6.08206 TIMING: 49464500 CPU: 74203.4, 0.00891444/step Wall: 74203.4, 0.00891444/step, 1.32602 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49464500 1842.2084 10487.1200 6870.1378 69.2929 -67818.3845 -583.3778 0.0000 0.0000 22058.3491 -27074.6542 311.7177 -49133.0033 -26907.0976 310.3551 177.8735 192.4625 310878.2683 26.3137 25.4211 LDB: ============= START OF LOAD BALANCING ============== 74205.4 LDB: ============== END OF LOAD BALANCING =============== 74205.4 LDB: =============== DONE WITH MIGRATION ================ 74205.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74205.7 LDB: Largest compute 280 load 0.041219 is 13.7% of average load 0.301046 LDB: Average compute 0.011363 is 3.8% of average load 0.301046 LDB: TIME 74205.7 LOAD: AVG 0.301046 MAX 0.321435 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74205.7 LOAD: AVG 0.301046 MAX 0.321435 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74205.7 LOAD: AVG 0.301046 MAX 0.318778 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74205.7 LDB: =============== DONE WITH MIGRATION ================ 74205.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49465000 WRITING COORDINATES TO RESTART FILE AT STEP 49465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49465000 -328.993 228.307 -32.3491 228.307 65.2288 -121.671 -32.3491 -121.671 -85.0028 GPRESSURE: 49465000 -253.192 125.932 96.6151 347.579 -30.0083 -54.0048 -265.198 -39.7879 -49.9328 PRESSAVG: 49465000 -55.9804 -30.321 -8.46557 -30.321 67.6692 -14.0295 -8.46557 -14.0295 -20.4065 GPRESSAVG: 49465000 -58.0738 -32.5869 -8.82051 -30.9313 66.3491 -12.9775 -7.6968 -13.3657 -21.1264 TIMING: 49465000 CPU: 74207.9, 0.00890963/step Wall: 74207.9, 0.00890963/step, 1.32407 hours remaining, 3769.523438 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: 49465000 1810.2088 10429.5835 6883.2625 88.8624 -67719.6111 -712.8387 0.0000 0.0000 21851.7218 -27368.8108 308.7977 -49220.5326 -27198.7523 310.1334 -116.2556 -111.0444 311287.8025 -2.9059 -4.2837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49465000 PRESSURE: 49465500 207.605 -355.969 -350.914 -355.969 -166.035 20.2864 -350.914 20.2864 290.706 GPRESSURE: 49465500 245.964 -230.849 -196.097 -409.808 -156.394 215.424 -459.363 134.88 310.664 PRESSAVG: 49465500 -6.64093 -7.36675 -17.2705 -7.36675 -23.4004 -13.5024 -17.2705 -13.5024 17.8235 GPRESSAVG: 49465500 -5.55619 -6.50816 -17.6326 -8.09604 -22.4456 -13.038 -15.2145 -12.4018 17.0972 TIMING: 49465500 CPU: 74212.3, 0.00883977/step Wall: 74212.3, 0.00883977/step, 1.31246 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49465500 1906.3969 10369.1640 6866.3007 68.6245 -68130.3844 -432.3481 0.0000 0.0000 21913.9190 -27438.3274 309.6767 -49352.2464 -27254.4219 309.0985 110.7588 133.4110 310795.4682 -4.0726 -3.6349 PRESSURE: 49466000 27.5969 53.1808 -648.103 53.1808 31.0185 -37.5953 -648.103 -37.5953 -272.628 GPRESSURE: 49466000 75.1516 8.27854 -461.479 279.455 -85.3265 51.5137 -245.918 -56.2356 -76.2324 PRESSAVG: 49466000 61.1286 33.9985 -50.5717 33.9985 -49.5591 -0.591983 -50.5717 -0.591983 -17.8705 GPRESSAVG: 49466000 60.4877 32.5192 -46.9895 35.6078 -48.4613 -2.36486 -52.9473 -1.21468 -17.19 TIMING: 49466000 CPU: 74216.7, 0.00884617/step Wall: 74216.7, 0.00884617/step, 1.31218 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49466000 1945.5948 10283.8277 6780.3633 86.1273 -67982.0589 -419.7261 0.0000 0.0000 21816.2517 -27489.6203 308.2965 -49305.8720 -27309.5184 309.5001 -71.3375 -28.8024 309927.4742 -2.1003 -1.7212 LDB: ============= START OF LOAD BALANCING ============== 74219.5 LDB: ============== END OF LOAD BALANCING =============== 74219.5 LDB: =============== DONE WITH MIGRATION ================ 74219.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74219.9 LDB: Largest compute 280 load 0.043669 is 14.6% of average load 0.299724 LDB: Average compute 0.011347 is 3.8% of average load 0.299724 LDB: TIME 74219.9 LOAD: AVG 0.299724 MAX 0.320266 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74219.9 LOAD: AVG 0.299724 MAX 0.320266 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74219.9 LOAD: AVG 0.299724 MAX 0.316969 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74219.9 LDB: =============== DONE WITH MIGRATION ================ 74219.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49466500 -435.835 11.3374 37.5868 11.3374 -490.829 548.242 37.5868 548.242 -100.826 GPRESSURE: 49466500 -466.595 -243.392 -33.6448 -9.82905 -499.636 412.604 218.952 455.66 37.7361 PRESSAVG: 49466500 29.4502 10.1341 -64.1925 10.1341 -11.3009 0.422993 -64.1925 0.422993 -10.8291 GPRESSAVG: 49466500 30.1302 8.74952 -64.3286 8.04173 -12.3493 2.70323 -62.1813 -1.55713 -9.59766 TIMING: 49466500 CPU: 74221.2, 0.00886274/step Wall: 74221.2, 0.00886274/step, 1.31341 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49466500 1876.0705 10293.4535 6868.3903 84.8215 -67692.2458 -688.3284 0.0000 0.0000 21633.4635 -27624.3749 305.7134 -49257.8384 -27458.6209 307.8281 -342.4968 -309.4983 313742.9202 2.4401 2.7278 PRESSURE: 49467000 -15.8618 167.072 64.5381 167.072 150.273 -263.223 64.5381 -263.223 135.552 GPRESSURE: 49467000 -23.0591 62.6124 0.573344 58.9582 179.934 -202.872 200.728 -77.5974 138.312 PRESSAVG: 49467000 43.0473 -18.1661 19.6112 -18.1661 20.2437 108.072 19.6112 108.072 2.00867 GPRESSAVG: 49467000 42.7931 -17.6214 19.4096 -18.2881 19.6034 107.693 19.1178 108.696 0.698089 TIMING: 49467000 CPU: 74225.6, 0.00882037/step Wall: 74225.6, 0.00882038/step, 1.30591 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49467000 1847.5113 10211.1766 6811.2329 93.0136 -67856.9381 -573.2574 0.0000 0.0000 21794.8377 -27672.4235 307.9939 -49467.2612 -27510.0340 308.3522 89.9877 98.3954 310602.9323 21.7666 21.0315 PRESSURE: 49467500 -57.6575 145.363 292.882 145.363 -111.949 -3.40532 292.882 -3.40532 -91.3182 GPRESSURE: 49467500 -37.8847 -14.2549 212.671 45.8263 -129.638 125.215 351.342 -44.6654 -39.5049 PRESSAVG: 49467500 -15.8174 61.37 -60.4657 61.37 -8.82764 15.3716 -60.4657 15.3716 -2.97415 GPRESSAVG: 49467500 -15.6913 61.9484 -59.2136 61.9685 -10.1091 16.258 -60.9951 13.4678 -2.03773 TIMING: 49467500 CPU: 74230, 0.00888149/step Wall: 74230, 0.00888149/step, 1.31372 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49467500 1844.8673 10248.4265 6843.4171 75.7016 -67985.0296 -545.9701 0.0000 0.0000 21886.3844 -27632.2028 309.2875 -49518.5872 -27461.5051 308.1653 -86.9750 -69.0092 311956.6895 -9.2064 -9.2794 LDB: ============= START OF LOAD BALANCING ============== 74233.7 LDB: ============== END OF LOAD BALANCING =============== 74233.7 LDB: =============== DONE WITH MIGRATION ================ 74233.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74234.1 LDB: Largest compute 280 load 0.040908 is 13.6% of average load 0.300176 LDB: Average compute 0.011393 is 3.8% of average load 0.300176 LDB: TIME 74234.1 LOAD: AVG 0.300176 MAX 0.321523 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74234.1 LOAD: AVG 0.300176 MAX 0.321523 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74234.1 LOAD: AVG 0.300176 MAX 0.31791 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74234.1 LDB: =============== DONE WITH MIGRATION ================ 74234.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49468000 543.976 336.665 118.268 336.665 113.666 360.806 118.268 360.806 -510.999 GPRESSURE: 49468000 576.654 379.471 2.20442 407.301 124.531 329.927 266.527 257.907 -447.878 PRESSAVG: 49468000 -42.2978 14.1144 -67.6199 14.1144 20.3087 -21.2719 -67.6199 -21.2719 -39.6352 GPRESSAVG: 49468000 -42.9073 14.1526 -68.702 14.1014 20.3477 -21.2619 -67.4165 -20.5106 -39.6289 TIMING: 49468000 CPU: 74234.5, 0.00890063/step Wall: 74234.5, 0.00890063/step, 1.31532 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49468000 1821.0626 10152.0518 6839.2277 77.7922 -67785.1514 -617.5409 0.0000 0.0000 21996.1336 -27516.4243 310.8385 -49512.5579 -27336.1245 308.2818 48.8811 84.4356 311433.7767 -20.5414 -20.7295 PRESSURE: 49468500 1055.13 -3.02256 122.12 -3.02256 -331.668 -49.9819 122.12 -49.9819 493.806 GPRESSURE: 49468500 1010.16 -101.407 131.298 -12.4344 -274.561 36.6365 156.272 -283.171 489.429 PRESSAVG: 49468500 -11.5655 -21.8985 -55.286 -21.8985 -34.6507 2.93581 -55.286 2.93581 7.47569 GPRESSAVG: 49468500 -10.6813 -19.2479 -56.1689 -22.8292 -33.0069 2.93909 -55.5535 2.05041 7.06995 TIMING: 49468500 CPU: 74238.9, 0.00885517/step Wall: 74238.9, 0.00885517/step, 1.30737 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49468500 1821.2069 10391.4778 6850.6064 79.2093 -67986.7015 -546.1365 0.0000 0.0000 22036.7149 -27353.6228 311.4119 -49390.3376 -27183.5398 308.7921 405.7548 408.3417 311409.9020 -12.9135 -12.2061 PRESSURE: 49469000 323.49 181.929 -130.118 181.929 201.549 -263.903 -130.118 -263.903 371.523 GPRESSURE: 49469000 287.191 12.0603 -170.168 -34.5789 158.844 -217.905 -228.902 -309.652 361.001 PRESSAVG: 49469000 44.2548 -29.6127 -42.1983 -29.6127 -83.6066 25.7205 -42.1983 25.7205 -0.0283262 GPRESSAVG: 49469000 45.4634 -29.5839 -41.9205 -27.907 -82.209 23.762 -41.5783 26.275 -0.949593 TIMING: 49469000 CPU: 74243.3, 0.0088155/step Wall: 74243.3, 0.0088155/step, 1.30029 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49469000 1882.1032 10370.4840 6847.1349 83.0193 -67644.6357 -643.6959 0.0000 0.0000 21892.4526 -27213.1376 309.3733 -49105.5902 -27041.4662 309.7822 298.8539 269.0121 312491.2842 -13.1267 -12.5651 LDB: ============= START OF LOAD BALANCING ============== 74247.9 LDB: ============== END OF LOAD BALANCING =============== 74247.9 LDB: =============== DONE WITH MIGRATION ================ 74247.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74248.2 LDB: Largest compute 280 load 0.041720 is 13.9% of average load 0.299879 LDB: Average compute 0.011339 is 3.8% of average load 0.299879 LDB: TIME 74248.2 LOAD: AVG 0.299879 MAX 0.326518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74248.2 LOAD: AVG 0.299879 MAX 0.326518 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74248.3 LOAD: AVG 0.299879 MAX 0.317867 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74248.3 LDB: =============== DONE WITH MIGRATION ================ 74248.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49469500 -129.904 -55.8375 -262.7 -55.8375 361.741 -44.1588 -262.7 -44.1588 -38.6434 GPRESSURE: 49469500 -40.7744 -38.5595 -283.638 -102.667 391.641 -104.156 -105.191 101.931 -126.051 PRESSAVG: 49469500 -25.8112 -10.1819 -31.2613 -10.1819 50.3064 16.7344 -31.2613 16.7344 28.1363 GPRESSAVG: 49469500 -23.6339 -8.52262 -30.3282 -9.50757 47.7647 16.7993 -30.6861 16.0708 28.0039 TIMING: 49469500 CPU: 74247.7, 0.00889599/step Wall: 74247.7, 0.00889599/step, 1.31092 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49469500 1923.0201 10473.7577 6849.0904 86.4057 -68043.9844 -495.7217 0.0000 0.0000 21960.2122 -27247.2200 310.3308 -49207.4321 -27074.6668 309.6981 64.3980 74.9386 311002.5938 17.5438 17.3782 WRITING COORDINATES TO DCD FILE AT STEP 49470000 WRITING COORDINATES TO RESTART FILE AT STEP 49470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49470000 -720.487 77.68 79.013 77.68 -15.9511 -56.319 79.013 -56.319 -648.165 GPRESSURE: 49470000 -698.166 -62.0635 49.3976 38.1683 -75.3448 -130.299 -203.238 -119.791 -517.639 PRESSAVG: 49470000 -59.0844 22.9647 5.43041 22.9647 32.2783 1.7304 5.43041 1.7304 23.4047 GPRESSAVG: 49470000 -60.4886 22.3367 5.1213 24.2467 33.7496 1.41411 4.48259 0.317842 22.4575 TIMING: 49470000 CPU: 74252.2, 0.00892263/step Wall: 74252.2, 0.00892263/step, 1.31361 hours remaining, 3769.523438 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: 49470000 1897.4923 10396.7577 6942.6054 79.9970 -67479.2334 -796.1904 0.0000 0.0000 22041.9434 -26916.6279 311.4858 -48958.5714 -26748.2046 311.2995 -461.5343 -430.3833 310915.7152 -1.1338 -1.4272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49470000 PRESSURE: 49470500 389.865 128.162 396.949 128.162 600.996 -418.553 396.949 -418.553 -205.788 GPRESSURE: 49470500 536.376 200.058 452.038 9.46272 481.651 -461.612 243.548 -230.273 -142.718 PRESSAVG: 49470500 -10.1953 5.9929 -16.2643 5.9929 72.6819 -14.3795 -16.2643 -14.3795 20.0659 GPRESSAVG: 49470500 -10.27 6.24734 -17.3472 3.86401 71.3683 -15.5908 -15.7188 -13.3454 18.8989 TIMING: 49470500 CPU: 74256.6, 0.00884492/step Wall: 74256.6, 0.00884492/step, 1.30094 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49470500 1855.5193 10400.1462 6893.1128 81.3523 -67690.6317 -593.5148 0.0000 0.0000 22104.2065 -26949.8093 312.3657 -49054.0159 -26777.2549 312.6349 261.6911 291.7698 310863.0107 27.5175 26.6657 LDB: ============= START OF LOAD BALANCING ============== 74262.1 LDB: ============== END OF LOAD BALANCING =============== 74262.1 LDB: =============== DONE WITH MIGRATION ================ 74262.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74262.5 LDB: Largest compute 81 load 0.040528 is 13.4% of average load 0.301684 LDB: Average compute 0.011385 is 3.8% of average load 0.301684 LDB: TIME 74262.5 LOAD: AVG 0.301684 MAX 0.327468 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74262.5 LOAD: AVG 0.301684 MAX 0.327468 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74262.5 LOAD: AVG 0.301684 MAX 0.319625 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74262.5 LDB: =============== DONE WITH MIGRATION ================ 74262.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49471000 -150.103 -44.3986 -15.3756 -44.3986 615.743 -38.9223 -15.3756 -38.9223 128.191 GPRESSURE: 49471000 -174.449 -56.791 18.5849 -58.895 560.217 -35.2262 165.304 38.7937 274.865 PRESSAVG: 49471000 -74.3948 -109.908 -20.1189 -109.908 107.989 -0.952061 -20.1189 -0.952061 11.2132 GPRESSAVG: 49471000 -74.066 -108.261 -19.6937 -106.568 107.443 -0.160744 -19.6168 -1.72971 11.4009 TIMING: 49471000 CPU: 74261.1, 0.00893169/step Wall: 74261.1, 0.00893169/step, 1.31246 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49471000 1863.0651 10462.7338 6881.4038 90.5510 -67707.1835 -686.6906 0.0000 0.0000 22062.9554 -27033.1651 311.7828 -49096.1204 -26852.2957 312.3109 197.9440 220.2108 311312.9798 14.9359 14.9261 PRESSURE: 49471500 -125.869 -429.759 120.617 -429.759 250.399 -164.626 120.617 -164.626 -279.878 GPRESSURE: 49471500 -117.105 -335.239 329.455 -239.95 217.505 -239.792 -29.8841 -103.261 -290.302 PRESSAVG: 49471500 -43.1974 -59.5287 10.0685 -59.5287 52.6357 71.487 10.0685 71.487 12.5382 GPRESSAVG: 49471500 -42.4085 -61.5477 10.6808 -58.2169 52.7541 72.5512 9.11178 71.9292 12.32 TIMING: 49471500 CPU: 74265.5, 0.00885437/step Wall: 74265.5, 0.00885437/step, 1.29987 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49471500 1862.8398 10365.4778 6871.4165 70.6209 -67425.3244 -977.4222 0.0000 0.0000 21925.4898 -27306.9018 309.8402 -49232.3916 -27143.1916 310.6686 -51.7826 -63.3007 310822.5896 7.3255 7.5552 PRESSURE: 49472000 22.6029 -635.164 288.559 -635.164 -577.67 -247.359 288.559 -247.359 100.313 GPRESSURE: 49472000 96.4148 -505.426 217.542 -508.011 -647.485 -240.96 357.589 -57.4412 120.89 PRESSAVG: 49472000 -66.9934 -31.1002 -41.3611 -31.1002 25.3121 -42.9492 -41.3611 -42.9492 22.0306 GPRESSAVG: 49472000 -66.9932 -29.9094 -41.0426 -31.1304 26.2488 -43.0784 -39.8064 -42.3367 21.6554 TIMING: 49472000 CPU: 74269.9, 0.00880459/step Wall: 74269.9, 0.00880459/step, 1.29134 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49472000 1833.6345 10459.0714 6880.1944 88.2118 -67657.3337 -691.9641 0.0000 0.0000 21990.0047 -27098.1811 310.7519 -49088.1858 -26923.4634 310.9621 -151.5846 -143.3935 311873.6566 -6.5502 -6.3630 PRESSURE: 49472500 601.678 -242.763 -134.129 -242.763 -341.512 -357.593 -134.129 -357.593 -47.4345 GPRESSURE: 49472500 583.802 -332.435 -112.51 -299.305 -308.299 -266.967 -262.458 -311.067 -6.90491 PRESSAVG: 49472500 -39.9548 44.9834 -26.0683 44.9834 -20.4734 -18.0738 -26.0683 -18.0738 46.083 GPRESSAVG: 49472500 -39.5593 46.4958 -24.1437 45.597 -20.4142 -19.7586 -27.4669 -18.1656 47.6417 TIMING: 49472500 CPU: 74274.4, 0.00889767/step Wall: 74274.4, 0.00889766/step, 1.30375 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49472500 1830.1580 10323.4279 6850.5830 81.1881 -67813.6734 -582.2590 0.0000 0.0000 22171.1141 -27139.4615 313.3112 -49310.5756 -26968.7417 310.2931 70.9108 89.5328 310451.0074 -4.7817 -4.1106 LDB: ============= START OF LOAD BALANCING ============== 74276.3 LDB: ============== END OF LOAD BALANCING =============== 74276.3 LDB: =============== DONE WITH MIGRATION ================ 74276.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74276.7 LDB: Largest compute 280 load 0.043560 is 14.5% of average load 0.299699 LDB: Average compute 0.011335 is 3.8% of average load 0.299699 LDB: TIME 74276.7 LOAD: AVG 0.299699 MAX 0.320528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74276.7 LOAD: AVG 0.299699 MAX 0.320528 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74276.7 LOAD: AVG 0.299699 MAX 0.316912 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74276.7 LDB: =============== DONE WITH MIGRATION ================ 74276.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49473000 176.577 -11.99 -113.35 -11.99 389.115 361.483 -113.35 361.483 -873.618 GPRESSURE: 49473000 109.054 68.5955 -164.433 48.8975 349.671 229.946 27.0539 345.108 -719.702 PRESSAVG: 49473000 11.1598 -58.9206 -6.22846 -58.9206 22.7456 -3.09758 -6.22846 -3.09758 -19.3719 GPRESSAVG: 49473000 9.05871 -59.2259 -7.11668 -60.9788 23.3936 -3.79594 -4.82483 -5.15843 -17.5326 TIMING: 49473000 CPU: 74278.8, 0.00888657/step Wall: 74278.8, 0.00888657/step, 1.3009 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49473000 1880.0729 10233.5601 6907.7518 75.0489 -67782.6156 -547.2493 0.0000 0.0000 21777.2135 -27456.2177 307.7448 -49233.4312 -27282.6181 310.0829 -102.6422 -86.9921 310421.9934 4.8445 4.9733 PRESSURE: 49473500 177.549 -223.084 141.217 -223.084 147.776 -3.92381 141.217 -3.92381 -101.703 GPRESSURE: 49473500 320.371 -96.804 465.018 -140.004 37.6735 -50.444 -26.4772 -66.1496 -37.4696 PRESSAVG: 49473500 9.70076 -23.7315 -31.1751 -23.7315 -1.28799 -41.4691 -31.1751 -41.4691 5.04406 GPRESSAVG: 49473500 8.96531 -23.5868 -29.4847 -22.2904 -1.25989 -41.389 -35.3699 -40.228 4.70239 TIMING: 49473500 CPU: 74283.2, 0.00888055/step Wall: 74283.2, 0.00888054/step, 1.29878 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49473500 1847.3901 10451.1854 6898.0445 81.6178 -67737.2233 -683.4787 0.0000 0.0000 21923.1620 -27219.3022 309.8073 -49142.4642 -27045.1750 310.0367 74.5407 106.8584 310752.4995 4.4856 4.1359 PRESSURE: 49474000 -526.047 -71.8437 19.4331 -71.8437 75.0865 27.0732 19.4331 27.0732 349.923 GPRESSURE: 49474000 -404.667 -337.635 100.807 -143.269 -134.899 206.332 -107.451 6.74507 477.294 PRESSAVG: 49474000 -12.9363 6.13528 -48.6873 6.13528 21.1089 -0.650995 -48.6873 -0.650995 -24.0886 GPRESSAVG: 49474000 -11.2389 7.72835 -49.9629 5.4284 20.1524 0.100151 -47.8431 -1.69325 -25.084 TIMING: 49474000 CPU: 74287.7, 0.0088633/step Wall: 74287.7, 0.0088633/step, 1.29503 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49474000 1870.3791 10480.2700 6876.7789 85.8646 -67645.6260 -702.2851 0.0000 0.0000 21902.2771 -27132.3415 309.5121 -49034.6186 -26964.1003 310.5153 -33.6791 -20.7570 312674.7639 -5.3053 -5.3902 LDB: ============= START OF LOAD BALANCING ============== 74290.5 LDB: ============== END OF LOAD BALANCING =============== 74290.5 LDB: =============== DONE WITH MIGRATION ================ 74290.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74290.9 LDB: Largest compute 72 load 0.041568 is 13.9% of average load 0.299572 LDB: Average compute 0.011314 is 3.8% of average load 0.299572 LDB: TIME 74290.9 LOAD: AVG 0.299572 MAX 0.322849 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74290.9 LOAD: AVG 0.299572 MAX 0.322849 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74290.9 LOAD: AVG 0.299572 MAX 0.31725 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74290.9 LDB: =============== DONE WITH MIGRATION ================ 74290.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49474500 658.76 -489.567 346.215 -489.567 79.8547 333.453 346.215 333.453 469.24 GPRESSURE: 49474500 721.979 -468.085 249.967 -441.29 147.979 206.393 254.801 172.109 443.866 PRESSAVG: 49474500 4.04862 4.59209 40.5202 4.59209 -30.5402 -3.30258 40.5202 -3.30258 11.0507 GPRESSAVG: 49474500 2.59295 2.58837 39.4271 6.50716 -28.5025 -2.85724 38.6387 -2.7403 10.6495 TIMING: 49474500 CPU: 74292.2, 0.00897012/step Wall: 74292.2, 0.00897011/step, 1.30939 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49474500 1822.6876 10476.8993 6834.6309 84.9615 -67762.1905 -652.6408 0.0000 0.0000 21833.4589 -27362.1931 308.5396 -49195.6521 -27189.5105 310.0490 402.6183 437.9413 310969.5956 -5.1469 -5.0867 WRITING COORDINATES TO DCD FILE AT STEP 49475000 WRITING COORDINATES TO RESTART FILE AT STEP 49475000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49475000 616.929 209.151 -43.6989 209.151 89.3343 -191.399 -43.6989 -191.399 -279.583 GPRESSURE: 49475000 495.205 151.805 73.3936 -14.4465 143.127 -93.3058 -29.6377 -267.62 -182.167 PRESSAVG: 49475000 4.2861 -53.3892 -18.4951 -53.3892 1.86344 58.9297 -18.4951 58.9297 5.30605 GPRESSAVG: 49475000 5.08565 -54.1783 -19.2671 -53.7457 2.03072 59.7675 -17.2742 60.9771 2.45057 TIMING: 49475000 CPU: 74296.6, 0.00894754/step Wall: 74296.6, 0.00894754/step, 1.30485 hours remaining, 3769.523438 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: 49475000 1913.8315 10245.3315 6869.0940 75.6490 -67960.2092 -479.0823 0.0000 0.0000 21981.0867 -27354.2989 310.6258 -49335.3856 -27181.4666 309.5694 142.2268 152.0550 310427.1613 3.8185 3.1890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49475000 PRESSURE: 49475500 219.704 -33.0232 6.37286 -33.0232 -124.187 -37.2539 6.37286 -37.2539 182.776 GPRESSURE: 49475500 270.125 -131.044 32.1123 -150.275 -120.212 -37.9146 -222.603 115.972 180.051 PRESSAVG: 49475500 64.5645 -45.8345 -8.26016 -45.8345 -45.3555 9.2772 -8.26016 9.2772 11.1802 GPRESSAVG: 49475500 65.9289 -44.4721 -6.63164 -44.2531 -43.2788 10.2523 -12.2379 9.07526 11.4874 TIMING: 49475500 CPU: 74301.1, 0.00882966/step Wall: 74301.1, 0.00882966/step, 1.28643 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49475500 1854.1268 10267.8830 6871.6677 76.2533 -67967.0434 -494.9460 0.0000 0.0000 21776.9367 -27615.1220 307.7409 -49392.0587 -27443.7253 309.5762 92.7645 109.9878 311599.6470 10.1298 11.3792 LDB: ============= START OF LOAD BALANCING ============== 74304.8 LDB: ============== END OF LOAD BALANCING =============== 74304.8 LDB: =============== DONE WITH MIGRATION ================ 74304.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74305.1 LDB: Largest compute 123 load 0.040169 is 13.4% of average load 0.299341 LDB: Average compute 0.011322 is 3.8% of average load 0.299341 LDB: TIME 74305.1 LOAD: AVG 0.299341 MAX 0.323388 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74305.1 LOAD: AVG 0.299341 MAX 0.323388 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74305.1 LOAD: AVG 0.299341 MAX 0.316989 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74305.1 LDB: =============== DONE WITH MIGRATION ================ 74305.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49476000 -78.1748 185.14 -175.927 185.14 -292.172 -178.781 -175.927 -178.781 97.6211 GPRESSURE: 49476000 -77.8974 293.965 -124.999 253.79 -289.853 -227.282 -37.709 -170.611 162.355 PRESSAVG: 49476000 28.7059 20.1995 -4.75969 20.1995 -5.78538 -18.5308 -4.75969 -18.5308 -15.9448 GPRESSAVG: 49476000 29.4603 18.9108 -7.06556 21.8323 -4.53808 -18.4609 -5.41665 -18.6362 -16.1676 TIMING: 49476000 CPU: 74305.5, 0.00892038/step Wall: 74305.5, 0.00892038/step, 1.29841 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49476000 1798.7759 10358.5849 6871.9722 74.4941 -67821.0408 -537.2363 0.0000 0.0000 21942.9715 -27311.4786 310.0872 -49254.4501 -27143.3544 309.7779 -90.9086 -68.4651 312180.9864 2.3253 2.9182 PRESSURE: 49476500 311.243 -323.702 -66.2567 -323.702 467.571 -149.525 -66.2567 -149.525 -677.422 GPRESSURE: 49476500 338.813 -376.584 4.37755 -492.67 429.599 -239.205 -69.0838 -258.661 -601.259 PRESSAVG: 49476500 -65.2478 -26.3251 -2.89721 -26.3251 53.0215 44.6002 -2.89721 44.6002 -18.7636 GPRESSAVG: 49476500 -67.5214 -26.328 -3.79467 -23.6476 52.499 42.662 -2.48069 45.1633 -17.9553 TIMING: 49476500 CPU: 74309.9, 0.00887552/step Wall: 74309.9, 0.00887552/step, 1.29065 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49476500 1832.3760 10407.7356 6843.1965 80.5302 -67554.7587 -736.1234 0.0000 0.0000 21749.2704 -27377.7734 307.3499 -49127.0438 -27212.8537 309.3787 33.7976 55.7177 311760.4690 -10.3300 -10.9926 PRESSURE: 49477000 215.971 469.168 -266.701 469.168 -111.515 -76.0148 -266.701 -76.0148 -356.126 GPRESSURE: 49477000 117.739 380.916 -281.988 361.967 1.28064 -21.7036 -132.559 -39.449 -316.962 PRESSAVG: 49477000 -49.1049 -12.2486 -56.5876 -12.2486 -18.7628 69.9097 -56.5876 69.9097 20.57 GPRESSAVG: 49477000 -48.3123 -10.9078 -55.7788 -10.1944 -17.2138 70.1507 -58.7079 70.8737 21.5553 TIMING: 49477000 CPU: 74314.4, 0.00887777/step Wall: 74314.4, 0.00887777/step, 1.28974 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49477000 1852.6791 10339.6300 6858.9971 78.2464 -67517.9297 -730.8890 0.0000 0.0000 21926.8050 -27192.4610 309.8588 -49119.2660 -27018.6088 310.3623 -83.8900 -65.9807 311321.2708 -15.7659 -14.6569 LDB: ============= START OF LOAD BALANCING ============== 74319 LDB: ============== END OF LOAD BALANCING =============== 74319 LDB: =============== DONE WITH MIGRATION ================ 74319 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74319.3 LDB: Largest compute 125 load 0.038542 is 12.9% of average load 0.299330 LDB: Average compute 0.011323 is 3.8% of average load 0.299330 LDB: TIME 74319.3 LOAD: AVG 0.29933 MAX 0.320518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74319.3 LOAD: AVG 0.29933 MAX 0.320518 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74319.3 LOAD: AVG 0.29933 MAX 0.315831 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74319.3 LDB: =============== DONE WITH MIGRATION ================ 74319.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49477500 -92.7612 -202.414 -321.215 -202.414 -219.967 -60.6777 -321.215 -60.6777 -262.271 GPRESSURE: 49477500 -90.1801 -223.912 -221.72 -189.752 -245.925 -141.542 -220.79 75.0757 -238.399 PRESSAVG: 49477500 25.5164 5.47808 -50.2247 5.47808 -20.7873 33.9051 -50.2247 33.9051 -4.64533 GPRESSAVG: 49477500 25.73 4.1099 -52.0014 4.66208 -22.6181 34.7175 -49.4195 34.5035 -3.89757 TIMING: 49477500 CPU: 74318.8, 0.00887037/step Wall: 74318.8, 0.00887037/step, 1.28744 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49477500 1879.5782 10360.9266 6826.1912 88.9430 -67743.3064 -609.0674 0.0000 0.0000 21944.1367 -27252.5981 310.1037 -49196.7348 -27077.5615 309.7705 -191.6664 -191.5014 310979.8880 0.0279 -0.2619 PRESSURE: 49478000 -105.567 30.0761 -225.481 30.0761 -27.7649 -64.5788 -225.481 -64.5788 -175.029 GPRESSURE: 49478000 -72.8935 107.014 -267.218 -56.0819 -47.5691 -73.3285 -218.444 -59.692 -164.038 PRESSAVG: 49478000 -34.9833 27.0928 -2.40734 27.0928 10.3451 -9.1591 -2.40734 -9.1591 13.8366 GPRESSAVG: 49478000 -33.8414 27.5209 -2.03032 27.4245 9.10883 -9.07219 -4.48565 -8.85535 11.6176 TIMING: 49478000 CPU: 74323.2, 0.00882487/step Wall: 74323.2, 0.00882487/step, 1.27961 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49478000 1902.9247 10278.8847 6858.7245 81.2158 -67459.8739 -737.5670 0.0000 0.0000 21926.1792 -27149.5122 309.8499 -49075.6914 -26976.5754 310.6182 -102.7871 -94.8335 312680.0764 -3.6005 -4.3716 PRESSURE: 49478500 287.391 137.907 -272.516 137.907 -71.7449 613.534 -272.516 613.534 541.141 GPRESSURE: 49478500 247.295 137.286 -203.435 207.439 143.01 478.127 -46.0405 468.652 454.577 PRESSAVG: 49478500 -27.039 17.9701 45.3027 17.9701 -0.231251 -3.86526 45.3027 -3.86526 -53.2012 GPRESSAVG: 49478500 -28.9514 17.4571 44.4846 18.1561 -0.573048 -4.12713 44.1015 -2.53635 -50.7942 TIMING: 49478500 CPU: 74327.6, 0.00873405/step Wall: 74327.6, 0.00873405/step, 1.26522 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49478500 1921.6849 10303.0320 6781.0475 89.1651 -67839.1180 -516.3482 0.0000 0.0000 22048.9336 -27211.6031 311.5846 -49260.5368 -27041.0916 310.5377 252.2624 281.6271 310989.0787 -26.8238 -26.7729 LDB: ============= START OF LOAD BALANCING ============== 74333.1 LDB: ============== END OF LOAD BALANCING =============== 74333.1 LDB: =============== DONE WITH MIGRATION ================ 74333.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74333.4 LDB: Largest compute 2566 load 0.040583 is 13.5% of average load 0.300310 LDB: Average compute 0.011351 is 3.8% of average load 0.300310 LDB: TIME 74333.4 LOAD: AVG 0.30031 MAX 0.320996 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74333.4 LOAD: AVG 0.30031 MAX 0.320996 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74333.4 LOAD: AVG 0.30031 MAX 0.316972 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74333.4 LDB: =============== DONE WITH MIGRATION ================ 74333.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49479000 158.244 -525.345 354.409 -525.345 -123.326 -423.052 354.409 -423.052 -4.96847 GPRESSURE: 49479000 311.092 -464.232 314.094 -369.407 -166.991 -490.514 369.247 -595.948 -19.5227 PRESSAVG: 49479000 -19.3503 39.3861 25.8815 39.3861 38.9346 -38.1702 25.8815 -38.1702 -2.604 GPRESSAVG: 49479000 -20.1092 39.2129 26.9265 41.5254 39.5526 -39.5436 26.7908 -38.1283 -2.63125 TIMING: 49479000 CPU: 74332, 0.00879518/step Wall: 74332, 0.00879518/step, 1.27286 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49479000 1900.9846 10304.6651 6827.8849 81.6134 -67629.9597 -739.1597 0.0000 0.0000 22052.1014 -27201.8700 311.6294 -49253.9713 -27027.6787 310.3140 9.9833 41.5261 311673.4940 5.6601 5.6040 PRESSURE: 49479500 -688.43 -528.463 -148.625 -528.463 -286.638 156.461 -148.625 156.461 478.829 GPRESSURE: 49479500 -479.063 -310.485 -199.124 -464.622 -447.259 119.951 -10.473 159.413 498.104 PRESSAVG: 49479500 -8.25877 53.3263 24.1006 53.3263 -9.92841 -27.4092 24.1006 -27.4092 -16.2394 GPRESSAVG: 49479500 -5.29293 53.5185 23.6044 53.3622 -10.5906 -26.7135 23.6115 -27.654 -16.2169 TIMING: 49479500 CPU: 74336.4, 0.00877816/step Wall: 74336.4, 0.00877816/step, 1.26918 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49479500 1850.3415 10480.6133 6819.2101 78.7778 -67853.9473 -566.3689 0.0000 0.0000 21883.4515 -27307.9219 309.2461 -49191.3735 -27135.0257 309.6022 -165.4132 -142.7393 311888.9381 -11.4755 -10.7002 WRITING COORDINATES TO DCD FILE AT STEP 49480000 WRITING COORDINATES TO RESTART FILE AT STEP 49480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49480000 -264.097 -192.576 99.8551 -192.576 -334.577 84.0479 99.8551 84.0479 117.578 GPRESSURE: 49480000 -334.175 33.7176 113.411 -106.044 -205.1 196.119 133.779 9.26996 127.299 PRESSAVG: 49480000 -24.7232 -0.966459 90.9696 -0.966459 -1.52422 17.5999 90.9696 17.5999 -22.6858 GPRESSAVG: 49480000 -24.3227 -0.87524 90.6573 -0.505212 -0.842311 15.919 89.51 17.0953 -21.994 TIMING: 49480000 CPU: 74340.8, 0.00882944/step Wall: 74340.8, 0.00882944/step, 1.27536 hours remaining, 3769.523438 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: 49480000 1878.4346 10342.8395 6812.5814 80.4176 -67902.6442 -581.6792 0.0000 0.0000 22131.6169 -27238.4333 312.7531 -49370.0502 -27062.7284 310.2224 -160.3655 -137.3252 312195.8201 -16.3111 -15.7197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49480000 PRESSURE: 49480500 -0.252419 158.264 200.067 158.264 53.8448 186.421 200.067 186.421 667.411 GPRESSURE: 49480500 147.233 78.4441 91.3765 -94.0855 -59.0846 109.078 131.323 -98.8518 712.943 PRESSAVG: 49480500 81.695 14.9508 40.9699 14.9508 -42.5023 50.5026 40.9699 50.5026 34.3943 GPRESSAVG: 49480500 79.7123 14.1167 41.5617 14.9088 -41.8582 49.6155 42.0734 50.1194 34.7821 TIMING: 49480500 CPU: 74345.3, 0.00894001/step Wall: 74345.3, 0.00894001/step, 1.29009 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49480500 1859.2240 10382.6933 6820.8766 69.9629 -67643.4944 -753.9289 0.0000 0.0000 21993.2460 -27271.4205 310.7977 -49264.6665 -27099.2317 310.4422 240.3343 267.0308 311445.1223 24.5290 24.2121 LDB: ============= START OF LOAD BALANCING ============== 74347.2 LDB: ============== END OF LOAD BALANCING =============== 74347.2 LDB: =============== DONE WITH MIGRATION ================ 74347.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74347.6 LDB: Largest compute 108 load 0.038981 is 13.0% of average load 0.300152 LDB: Average compute 0.011338 is 3.8% of average load 0.300152 LDB: TIME 74347.6 LOAD: AVG 0.300152 MAX 0.317677 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74347.6 LOAD: AVG 0.300152 MAX 0.317677 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74347.6 LOAD: AVG 0.300152 MAX 0.317677 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74347.6 LDB: =============== DONE WITH MIGRATION ================ 74347.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49481000 -229.59 34.9247 185.783 34.9247 -807.029 158.023 185.783 158.023 -424.313 GPRESSURE: 49481000 -197.464 72.0457 212.236 23.8119 -844.356 160.216 172.871 166.006 -378.983 PRESSAVG: 49481000 -47.7159 -57.2351 -36.9932 -57.2351 33.0594 0.792829 -36.9932 0.792829 -18.8459 GPRESSAVG: 49481000 -47.4046 -57.2269 -38.2085 -59.2809 33.0801 0.267071 -36.6979 -1.9672 -19.1401 TIMING: 49481000 CPU: 74349.7, 0.00887112/step Wall: 74349.7, 0.00887112/step, 1.27892 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49481000 1898.0462 10478.2670 6822.0152 95.9230 -67518.8290 -716.0952 0.0000 0.0000 21920.2665 -27020.4062 309.7664 -48940.6728 -26849.6827 310.8402 -486.9774 -473.6012 312904.6001 -11.1675 -11.1549 PRESSURE: 49481500 -13.0609 -129.077 136.524 -129.077 -213.394 125.156 136.524 125.156 121.914 GPRESSURE: 49481500 8.23429 -238.914 -39.952 -273.728 -157.844 198.426 67.1231 196.601 161.528 PRESSAVG: 49481500 26.3894 26.8672 -77.9491 26.8672 -32.0727 26.4035 -77.9491 26.4035 -11.0635 GPRESSAVG: 49481500 27.9061 26.3688 -78.4944 26.0305 -33.0565 27.9577 -78.0558 27.8704 -10.6252 TIMING: 49481500 CPU: 74354.1, 0.00879706/step Wall: 74354.1, 0.00879706/step, 1.26702 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49481500 1862.0630 10307.7001 6834.0916 86.2266 -67735.2061 -597.9053 0.0000 0.0000 22046.0683 -27196.9618 311.5441 -49243.0302 -27027.7588 310.9244 -34.8469 3.9727 310644.2620 -5.5823 -5.2586 PRESSURE: 49482000 -351.654 29.7904 -68.6476 29.7904 266.403 -274.625 -68.6476 -274.625 -62.4094 GPRESSURE: 49482000 -293.677 133.134 -167.308 24.5328 399.746 -253.257 -143.177 -354.198 -163.798 PRESSAVG: 49482000 -46.1336 -36.2629 -12.1126 -36.2629 71.244 -33.7503 -12.1126 -33.7503 15.0953 GPRESSAVG: 49482000 -45.7557 -35.6314 -13.2068 -35.9462 72.53 -33.4428 -10.8518 -32.6577 14.8485 TIMING: 49482000 CPU: 74358.5, 0.00879033/step Wall: 74358.5, 0.00879033/step, 1.26483 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49482000 1888.2308 10277.3980 6857.6892 90.3653 -68036.1200 -352.6462 0.0000 0.0000 22108.7723 -27166.3106 312.4302 -49275.0829 -26988.3713 310.4239 -49.2200 -19.2427 310890.3659 13.4019 13.8743 LDB: ============= START OF LOAD BALANCING ============== 74361.3 LDB: ============== END OF LOAD BALANCING =============== 74361.3 LDB: =============== DONE WITH MIGRATION ================ 74361.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74361.7 LDB: Largest compute 2551 load 0.038438 is 12.9% of average load 0.298647 LDB: Average compute 0.011307 is 3.8% of average load 0.298647 LDB: TIME 74361.7 LOAD: AVG 0.298647 MAX 0.321247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74361.7 LOAD: AVG 0.298647 MAX 0.321247 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74361.7 LOAD: AVG 0.298647 MAX 0.316349 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74361.7 LDB: =============== DONE WITH MIGRATION ================ 74361.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49482500 234.501 335.392 -81.4078 335.392 179.088 -17.2584 -81.4078 -17.2584 -80.4982 GPRESSURE: 49482500 68.5915 294.731 -15.5294 239.342 320.968 24.0107 24.116 97.9077 -16.9657 PRESSAVG: 49482500 -67.3926 -4.14411 1.18921 -4.14411 32.9481 32.6773 1.18921 32.6773 31.9386 GPRESSAVG: 49482500 -68.1534 -4.2091 0.626115 -4.92625 32.8059 31.6775 3.27934 33.9789 31.0898 TIMING: 49482500 CPU: 74362.9, 0.00879021/step Wall: 74362.9, 0.00879021/step, 1.26359 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49482500 1885.0465 10342.3407 6843.7725 79.0265 -67642.2259 -587.3699 0.0000 0.0000 21961.7562 -27117.6534 310.3527 -49079.4095 -26948.1226 309.6763 111.0303 124.1979 311239.7188 -0.8353 -1.4192 PRESSURE: 49483000 178.743 -170.338 -356.06 -170.338 -111.592 43.2886 -356.06 43.2886 -499.126 GPRESSURE: 49483000 215.389 -121.977 -416.654 -76.6321 -111.196 133.331 -402.218 189.245 -495.26 PRESSAVG: 49483000 -20.6036 15.1551 -38.693 15.1551 31.7185 51.9002 -38.693 51.9002 8.54504 GPRESSAVG: 49483000 -19.6439 12.6297 -38.0712 17.6254 30.8661 54.4003 -40.2779 49.5737 7.13516 TIMING: 49483000 CPU: 74367.3, 0.00878881/step Wall: 74367.3, 0.00878881/step, 1.26217 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49483000 1893.5379 10382.4285 6849.8714 80.7965 -67702.6079 -714.9376 0.0000 0.0000 22127.2180 -27083.6931 312.6909 -49210.9111 -26903.6277 311.3866 -143.9918 -130.3555 310999.1849 6.5533 6.1191 PRESSURE: 49483500 498.739 168.661 -70.7191 168.661 -324.458 -240.967 -70.7191 -240.967 63.2575 GPRESSURE: 49483500 469.601 -53.9827 -30.6988 135.34 -151.063 -55.1899 65.9235 -291.418 9.03919 PRESSAVG: 49483500 -29.4595 55.4179 -55.4833 55.4179 32.6686 19.1274 -55.4833 19.1274 -9.06475 GPRESSAVG: 49483500 -30.4166 55.9062 -54.8847 54.4093 32.5209 16.5124 -53.4713 20.5337 -10.634 TIMING: 49483500 CPU: 74371.7, 0.00882669/step Wall: 74371.7, 0.00882669/step, 1.26638 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49483500 1881.3598 10416.5155 6897.2878 77.0431 -67963.6842 -416.6236 0.0000 0.0000 21934.9490 -27173.1525 309.9738 -49108.1016 -27007.0364 311.1559 79.1793 109.1926 310543.2370 -1.9519 -2.8433 LDB: ============= START OF LOAD BALANCING ============== 74375.4 LDB: ============== END OF LOAD BALANCING =============== 74375.4 LDB: =============== DONE WITH MIGRATION ================ 74375.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74375.8 LDB: Largest compute 280 load 0.040512 is 13.5% of average load 0.299471 LDB: Average compute 0.011344 is 3.8% of average load 0.299471 LDB: TIME 74375.8 LOAD: AVG 0.299471 MAX 0.324848 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74375.8 LOAD: AVG 0.299471 MAX 0.324848 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74375.8 LOAD: AVG 0.299471 MAX 0.317401 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74375.8 LDB: =============== DONE WITH MIGRATION ================ 74375.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49484000 940.93 18.163 164.92 18.163 -6.72686 133.243 164.92 133.243 52.5402 GPRESSURE: 49484000 889.555 131.81 115.6 53.5466 128.67 -76.9537 123.686 57.6614 76.3879 PRESSAVG: 49484000 -9.51505 118.586 20.1088 118.586 19.6589 31.3439 20.1088 31.3439 -30.7925 GPRESSAVG: 49484000 -8.87915 118.387 19.3252 120.676 17.5782 31.7013 20.5516 27.3637 -32.3607 TIMING: 49484000 CPU: 74376.1, 0.00883059/step Wall: 74376.1, 0.00883059/step, 1.26572 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49484000 1857.1575 10413.2993 6825.7518 76.8617 -68062.4204 -339.1421 0.0000 0.0000 21847.0753 -27381.4169 308.7321 -49228.4922 -27211.2577 311.1686 328.9143 364.8711 309656.4406 -6.8829 -7.8872 PRESSURE: 49484500 -191.769 320.717 371.21 320.717 56.9879 145.881 371.21 145.881 -605.478 GPRESSURE: 49484500 -63.8101 173.656 378.546 192.054 -69.4404 26.6831 357.748 94.3238 -514.725 PRESSAVG: 49484500 19.9095 51.2776 -18.2022 51.2776 -84.1269 -35.5173 -18.2022 -35.5173 -10.1318 GPRESSAVG: 49484500 19.2831 51.8721 -16.3726 47.0265 -85.2464 -34.0936 -17.2954 -34.7158 -7.72904 TIMING: 49484500 CPU: 74380.5, 0.00876067/step Wall: 74380.5, 0.00876067/step, 1.25448 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49484500 1876.6180 10273.5318 6740.5159 91.9951 -67748.7291 -698.0121 0.0000 0.0000 21822.3694 -27641.7109 308.3829 -49464.0803 -27462.9714 308.6196 -246.7532 -215.9918 312019.1936 -24.7831 -24.5641 WRITING COORDINATES TO DCD FILE AT STEP 49485000 WRITING COORDINATES TO RESTART FILE AT STEP 49485000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49485000 -150.579 -148.558 -419.209 -148.558 -545.175 225.924 -419.209 225.924 -424.697 GPRESSURE: 49485000 -143.867 -167.204 -402.01 -48.4808 -458.181 171.654 -216.124 143.006 -368.089 PRESSAVG: 49485000 54.4671 21.1946 -114.228 21.1946 -47.6289 2.93068 -114.228 2.93068 3.09232 GPRESSAVG: 49485000 53.6605 22.972 -113.32 21.7845 -47.1404 3.72194 -114.098 5.17262 2.5483 TIMING: 49485000 CPU: 74384.9, 0.00883092/step Wall: 74384.9, 0.00883092/step, 1.26331 hours remaining, 3769.523438 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: 49485000 1876.0271 10265.3497 6830.4538 92.7976 -67705.9935 -745.7047 0.0000 0.0000 21704.6240 -27682.4460 306.7190 -49387.0700 -27519.5207 308.0118 -373.4838 -323.3790 311551.5527 3.3102 3.0228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49485000 LDB: ============= START OF LOAD BALANCING ============== 74389.6 LDB: ============== END OF LOAD BALANCING =============== 74389.6 LDB: =============== DONE WITH MIGRATION ================ 74389.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74389.9 LDB: Largest compute 118 load 0.038940 is 13.0% of average load 0.300076 LDB: Average compute 0.011364 is 3.8% of average load 0.300076 LDB: TIME 74389.9 LOAD: AVG 0.300076 MAX 0.322714 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74389.9 LOAD: AVG 0.300076 MAX 0.322714 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74389.9 LOAD: AVG 0.300076 MAX 0.317669 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74389.9 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74389.9 PRESSURE: 49485500 192.208 343.294 -158.436 343.294 -491.012 -359.467 -158.436 -359.467 -73.5353 GPRESSURE: 49485500 125.379 193.104 -115.373 214.402 -486.841 -353.01 -99.1646 -200.384 -2.57501 PRESSAVG: 49485500 43.3999 66.4601 -11.908 66.4601 -63.8298 25.803 -11.908 25.803 9.2666 GPRESSAVG: 49485500 42.3888 65.8762 -12.3635 66.0137 -61.2586 25.0007 -9.21887 27.9111 8.88149 TIMING: 49485500 CPU: 74389.4, 0.00896271/step Wall: 74389.4, 0.00896271/step, 1.28092 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49485500 1862.1489 10333.1556 6859.9947 84.2286 -67749.1341 -609.0275 0.0000 0.0000 22042.7092 -27175.9247 311.4967 -49218.6339 -27009.4172 308.8147 -124.1130 -121.3459 312532.7208 -3.7211 -3.3295 PRESSURE: 49486000 -766.581 40.9192 -196.716 40.9192 -403.51 -164.775 -196.716 -164.775 58.6013 GPRESSURE: 49486000 -781.508 -105.828 -108.029 -62.6591 -398.281 -41.3855 -195.619 -162.799 141.278 PRESSAVG: 49486000 -4.85094 69.1649 -32.9799 69.1649 -55.5197 4.29664 -32.9799 4.29664 -4.34786 GPRESSAVG: 49486000 -4.31816 68.7948 -34.3319 66.8973 -55.3718 5.18522 -32.8327 4.88356 -3.11101 TIMING: 49486000 CPU: 74393.8, 0.00881308/step Wall: 74393.8, 0.00881308/step, 1.25831 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49486000 1890.8015 10376.6452 6871.7474 89.6933 -67585.4717 -773.1677 0.0000 0.0000 22008.6335 -27121.1185 311.0151 -49129.7521 -26950.5294 311.1358 -370.4964 -346.1705 312802.9311 -21.5728 -20.9336 PRESSURE: 49486500 619.118 -332.293 -184.778 -332.293 360.727 -301.125 -184.778 -301.125 517.656 GPRESSURE: 49486500 583.712 -27.5636 -285.759 -354.609 542.968 -136.707 -333.564 -79.4441 409.731 PRESSAVG: 49486500 75.0644 15.5808 -22.9962 15.5808 -26.1088 27.8675 -22.9962 27.8675 -8.71962 GPRESSAVG: 49486500 74.2331 15.6891 -21.3437 18.4061 -25.4564 29.0215 -22.6968 28.8674 -10.8428 TIMING: 49486500 CPU: 74398.2, 0.00882079/step Wall: 74398.2, 0.00882079/step, 1.25819 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49486500 1884.7516 10233.5316 6846.4646 79.7647 -67878.2078 -445.1918 0.0000 0.0000 22047.9201 -27230.9671 311.5703 -49278.8872 -27068.0782 310.5689 499.1668 512.1368 311780.2997 13.4120 12.6446 LDB: ============= START OF LOAD BALANCING ============== 74403.7 LDB: ============== END OF LOAD BALANCING =============== 74403.7 LDB: =============== DONE WITH MIGRATION ================ 74403.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74404 LDB: Largest compute 124 load 0.039975 is 13.4% of average load 0.299224 LDB: Average compute 0.011344 is 3.8% of average load 0.299224 LDB: TIME 74404 LOAD: AVG 0.299224 MAX 0.3218 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74404 LOAD: AVG 0.299224 MAX 0.3218 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74404 LOAD: AVG 0.299224 MAX 0.316998 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74404 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74404 PRESSURE: 49487000 -145.905 18.6225 -79.777 18.6225 -3.22404 326.475 -79.777 326.475 461.17 GPRESSURE: 49487000 -62.3205 64.0095 -131.35 -20.4886 -33.4181 315.173 13.6612 249.08 447.433 PRESSAVG: 49487000 34.9346 -4.43937 59.446 -4.43937 -36.9909 5.15715 59.446 5.15715 33.0344 GPRESSAVG: 49487000 34.1016 -3.2844 60.0381 -4.83147 -36.0831 6.14529 59.977 3.31588 32.0782 TIMING: 49487000 CPU: 74402.6, 0.00882679/step Wall: 74402.6, 0.00882679/step, 1.25782 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49487000 1880.8432 10421.9734 6862.2133 91.1447 -67731.2693 -666.3860 0.0000 0.0000 22070.2707 -27071.2101 311.8861 -49141.4808 -26899.8895 310.6941 104.0139 117.2315 310671.0492 10.3260 10.0323 PRESSURE: 49487500 123.074 -147.924 158.458 -147.924 -622.609 210.633 158.458 210.633 32.8637 GPRESSURE: 49487500 98.6548 -271.592 286.414 1.11384 -538.32 292.505 136.056 224.569 -11.2607 PRESSAVG: 49487500 -4.78215 8.59134 18.4451 8.59134 -7.87983 1.76896 18.4451 1.76896 0.635767 GPRESSAVG: 49487500 -4.02902 8.3619 21.0625 11.1697 -12.2888 1.4567 18.8987 2.11079 2.16388 TIMING: 49487500 CPU: 74407, 0.00876657/step Wall: 74407, 0.00876657/step, 1.24802 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49487500 1865.0940 10346.5202 6815.6912 90.0856 -67620.0463 -688.7401 0.0000 0.0000 21837.5166 -27353.8789 308.5970 -49191.3954 -27181.2746 310.8166 -155.5571 -150.3086 313380.5188 -4.0087 -4.7180 PRESSURE: 49488000 -29.7799 19.7751 -200.13 19.7751 -152.987 173.056 -200.13 173.056 -661.29 GPRESSURE: 49488000 153.037 64.048 -91.8562 -65.7723 -274.144 139.466 -84.4967 244.582 -677.899 PRESSAVG: 49488000 17.2959 19.271 53.1195 19.271 -27.0463 22.2836 53.1195 22.2836 -21.1277 GPRESSAVG: 49488000 16.1061 19.5881 53.3751 18.2955 -26.8377 21.2214 53.2005 21.7253 -22.179 TIMING: 49488000 CPU: 74411.4, 0.00876977/step Wall: 74411.4, 0.00876977/step, 1.24726 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49488000 1858.4479 10322.6166 6826.2112 75.8720 -67887.7210 -489.5111 0.0000 0.0000 22041.3383 -27252.7463 311.4773 -49294.0846 -27079.4794 309.6537 -281.3522 -266.3351 310357.9828 -10.2927 -10.9702 PRESSURE: 49488500 -250.9 35.3387 -475.78 35.3387 16.4675 185.442 -475.78 185.442 -419.541 GPRESSURE: 49488500 -161.436 13.875 -388.024 90.0407 20.7352 149.707 -528.568 332.86 -486.118 PRESSAVG: 49488500 -20.6643 18.6558 23.6105 18.6558 30.9046 17.921 23.6105 17.921 -9.02419 GPRESSAVG: 49488500 -18.4729 17.9935 21.7921 19.8616 30.7471 17.3822 22.8694 19.4096 -7.85333 TIMING: 49488500 CPU: 74415.8, 0.00880916/step Wall: 74415.8, 0.00880916/step, 1.25163 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49488500 1824.7931 10442.4920 6868.6295 88.8645 -67568.7892 -762.3563 0.0000 0.0000 22066.1538 -27040.2126 311.8280 -49106.3664 -26866.5190 310.7193 -217.9912 -208.9396 311221.5786 0.4054 1.4736 LDB: ============= START OF LOAD BALANCING ============== 74417.7 LDB: ============== END OF LOAD BALANCING =============== 74417.7 LDB: =============== DONE WITH MIGRATION ================ 74417.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74418.1 LDB: Largest compute 2534 load 0.039316 is 13.2% of average load 0.298882 LDB: Average compute 0.011356 is 3.8% of average load 0.298882 LDB: TIME 74418.1 LOAD: AVG 0.298882 MAX 0.328942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74418.1 LOAD: AVG 0.298882 MAX 0.328942 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74418.1 LOAD: AVG 0.298882 MAX 0.316344 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74418.1 LDB: =============== DONE WITH MIGRATION ================ 74418.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49489000 -161.26 -337.146 -149.311 -337.146 525.261 38.421 -149.311 38.421 231.785 GPRESSURE: 49489000 -63.4204 -452.844 -41.1197 -244.972 478.804 216.854 -163.338 108.637 231.37 PRESSAVG: 49489000 105.594 34.7649 -37.5013 34.7649 -75.1024 15.466 -37.5013 15.466 3.40795 GPRESSAVG: 49489000 105.016 32.8896 -37.0339 34.8784 -72.3286 16.2371 -40.3825 17.7373 3.91835 TIMING: 49489000 CPU: 74420.2, 0.00877567/step Wall: 74420.2, 0.00877567/step, 1.24566 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49489000 1846.3448 10398.6681 6843.0663 100.9126 -67822.2983 -495.0232 0.0000 0.0000 21894.5874 -27233.7423 309.4035 -49128.3297 -27064.7810 312.6157 198.5952 215.5843 311650.8858 11.2999 12.2020 PRESSURE: 49489500 -40.8405 304.508 -55.8492 304.508 -319.713 -197.158 -55.8492 -197.158 -390.954 GPRESSURE: 49489500 -8.55288 204.243 -90.9494 312.837 -369.106 18.6987 115.922 -175.89 -288.303 PRESSAVG: 49489500 -44.9802 6.78838 -6.34191 6.78838 21.3829 14.7035 -6.34191 14.7035 19.2 GPRESSAVG: 49489500 -42.7735 7.00539 -6.35284 8.73493 21.3577 16.1258 -4.94463 12.5126 20.0119 TIMING: 49489500 CPU: 74424.6, 0.0087585/step Wall: 74424.6, 0.0087585/step, 1.242 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49489500 1905.3953 10297.3686 6843.0733 94.0339 -67567.4056 -674.9592 0.0000 0.0000 22012.6134 -27089.8802 311.0714 -49102.4936 -26918.5158 311.2911 -250.5025 -221.9873 312282.9680 -1.4658 -0.4680 WRITING COORDINATES TO DCD FILE AT STEP 49490000 WRITING COORDINATES TO RESTART FILE AT STEP 49490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49490000 -33.1541 266.894 -218.816 266.894 52.201 -281.625 -218.816 -281.625 -115.583 GPRESSURE: 49490000 -75.3521 479.445 -214.608 353.399 240.782 -261.149 -153.447 -259.296 -285.821 PRESSAVG: 49490000 19.3271 19.9778 24.6527 19.9778 -13.3179 -4.82776 24.6527 -4.82776 -14.6416 GPRESSAVG: 49490000 20.1098 19.9955 23.2448 20.9281 -14.5787 -6.29186 23.1506 -4.94768 -15.0148 TIMING: 49490000 CPU: 74429, 0.00886508/step Wall: 74429, 0.00886508/step, 1.25589 hours remaining, 3769.523438 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: 49490000 1897.1206 10449.9810 6876.1724 86.3626 -67523.3295 -645.7768 0.0000 0.0000 22116.8218 -26742.6479 312.5440 -48859.4697 -26571.7084 311.5463 -32.1788 -40.1305 311514.7181 -2.8775 -3.1613 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49490000 LDB: ============= START OF LOAD BALANCING ============== 74431.8 LDB: ============== END OF LOAD BALANCING =============== 74431.8 LDB: =============== DONE WITH MIGRATION ================ 74431.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74432.2 LDB: Largest compute 280 load 0.038363 is 12.8% of average load 0.300319 LDB: Average compute 0.011340 is 3.8% of average load 0.300319 LDB: TIME 74432.2 LOAD: AVG 0.300319 MAX 0.321817 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74432.2 LOAD: AVG 0.300319 MAX 0.321817 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74432.2 LOAD: AVG 0.300319 MAX 0.317617 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74432.2 LDB: =============== DONE WITH MIGRATION ================ 74432.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49490500 27.7056 104.582 -634.388 104.582 -25.1264 235.707 -634.388 235.707 -281.619 GPRESSURE: 49490500 57.1867 39.957 -497.161 -50.2874 -109.634 188.976 -543.596 160.673 -164.146 PRESSAVG: 49490500 -29.9553 -69.4169 58.8557 -69.4169 70.7733 2.76776 58.8557 2.76776 -30.1428 GPRESSAVG: 49490500 -28.4415 -68.879 56.7741 -71.1787 69.9165 3.38546 57.9729 3.0243 -28.7185 TIMING: 49490500 CPU: 74433.4, 0.00884471/step Wall: 74433.4, 0.00884471/step, 1.25177 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49490500 1853.3479 10292.7151 6880.0658 83.5793 -67399.5450 -646.0125 0.0000 0.0000 22016.1643 -26919.6850 311.1215 -48935.8493 -26755.1896 311.6508 -93.0134 -72.1976 312248.4826 3.5584 4.2522 PRESSURE: 49491000 -123.146 -520.374 -43.7237 -520.374 -277.507 -40.2926 -43.7237 -40.2926 576.754 GPRESSURE: 49491000 -269.589 -534.95 -98.5191 -442.272 -29.6375 -31.8484 74.2505 -69.0316 544.843 PRESSAVG: 49491000 -25.9839 -72.0008 28.8183 -72.0008 70.6065 24.9269 28.8183 24.9269 -12.4226 GPRESSAVG: 49491000 -25.0646 -71.7303 29.1037 -71.2653 70.3029 24.0117 27.8465 25.0314 -14.1442 TIMING: 49491000 CPU: 74437.8, 0.00875387/step Wall: 74437.8, 0.00875387/step, 1.2377 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49491000 1806.6147 10352.7166 6841.7966 77.8391 -67663.9894 -656.2940 0.0000 0.0000 21916.3528 -27324.9636 309.7110 -49241.3165 -27148.2621 310.9224 58.7004 81.8719 312699.4166 10.7333 10.3647 PRESSURE: 49491500 24.4027 -393.911 -17.3085 -393.911 446.363 150.525 -17.3085 150.525 1178.25 GPRESSURE: 49491500 184.392 -382.349 34.2052 -194.666 438.829 127.802 74.7963 217.07 1046 PRESSAVG: 49491500 -84.7427 3.50452 21.9208 3.50452 6.05352 -27.7593 21.9208 -27.7593 13.6223 GPRESSAVG: 49491500 -85.173 4.13675 22.2604 0.944318 3.56929 -28.4307 23.3446 -26.9909 13.4005 TIMING: 49491500 CPU: 74442.2, 0.00877038/step Wall: 74442.2, 0.00877038/step, 1.23882 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49491500 1817.2595 10274.4726 6822.6421 82.3326 -67672.8943 -607.5002 0.0000 0.0000 22086.6325 -27197.0553 312.1174 -49283.6877 -27023.9364 309.3248 549.6727 556.4074 311700.2066 -21.6889 -22.7344 LDB: ============= START OF LOAD BALANCING ============== 74445.9 LDB: ============== END OF LOAD BALANCING =============== 74445.9 LDB: =============== DONE WITH MIGRATION ================ 74445.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74446.3 LDB: Largest compute 2559 load 0.039865 is 13.3% of average load 0.300265 LDB: Average compute 0.011354 is 3.8% of average load 0.300265 LDB: TIME 74446.3 LOAD: AVG 0.300265 MAX 0.320062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74446.3 LOAD: AVG 0.300265 MAX 0.320062 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74446.3 LOAD: AVG 0.300265 MAX 0.316169 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74446.3 LDB: =============== DONE WITH MIGRATION ================ 74446.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49492000 272.544 333.049 -46.177 333.049 213.02 -122.761 -46.177 -122.761 749.355 GPRESSURE: 49492000 344.273 267.015 -180.326 144.909 210.73 -118.993 -74.3152 -79.3935 771.464 PRESSAVG: 49492000 5.23339 9.68359 -53.8062 9.68359 18.3877 -8.81402 -53.8062 -8.81402 -14.7275 GPRESSAVG: 49492000 5.07339 9.34809 -56.6111 10.9302 17.8085 -9.26267 -51.034 -10.4595 -13.8622 TIMING: 49492000 CPU: 74446.6, 0.00885416/step Wall: 74446.6, 0.00885416/step, 1.24942 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49492000 1872.3616 10426.0537 6819.7460 83.1214 -67618.6593 -571.2011 0.0000 0.0000 21845.1407 -27143.4369 308.7047 -48988.5777 -26974.9345 310.4855 411.6397 442.1554 312474.9361 2.9645 3.0066 PRESSURE: 49492500 213.214 148.91 216.258 148.91 347.227 129.37 216.258 129.37 -611.859 GPRESSURE: 49492500 195.797 31.9485 277.316 135.106 327.503 203.979 226.906 167.505 -541.85 PRESSAVG: 49492500 -118.129 -24.4472 -13.3374 -24.4472 71.0931 -26.5375 -13.3374 -26.5375 3.26434 GPRESSAVG: 49492500 -118.608 -23.5404 -12.2042 -23.6253 72.6603 -25.4727 -12.7216 -25.4475 3.07598 TIMING: 49492500 CPU: 74451, 0.00875474/step Wall: 74451, 0.00875474/step, 1.23417 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49492500 1838.6940 10338.4156 6818.2566 74.3921 -67720.9706 -587.8088 0.0000 0.0000 21770.4279 -27468.5931 307.6489 -49239.0210 -27295.0047 309.5991 -17.1394 -6.1835 312440.2436 -14.5905 -14.2904 PRESSURE: 49493000 79.3493 49.1624 223.36 49.1624 -153.049 -10.8502 223.36 -10.8502 327.981 GPRESSURE: 49493000 156.216 -60.8335 327.842 -17.8452 -98.0306 101.474 158.443 -92.3686 245.572 PRESSAVG: 49493000 4.16579 4.32268 30.2328 4.32268 72.7537 -60.7486 30.2328 -60.7486 -2.21508 GPRESSAVG: 49493000 3.54778 5.44406 28.8976 3.31118 72.4556 -62.3204 31.0763 -62.2376 -4.35506 TIMING: 49493000 CPU: 74455.4, 0.00876321/step Wall: 74455.4, 0.00876321/step, 1.23415 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49493000 1899.3796 10298.4295 6885.2257 81.5504 -68028.4638 -399.8652 0.0000 0.0000 21864.1690 -27399.5748 308.9736 -49263.7438 -27227.7344 309.1005 84.7605 101.2527 311871.4392 24.9015 23.8828 LDB: ============= START OF LOAD BALANCING ============== 74459.9 LDB: ============== END OF LOAD BALANCING =============== 74459.9 LDB: =============== DONE WITH MIGRATION ================ 74459.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74460.3 LDB: Largest compute 2547 load 0.038924 is 13.1% of average load 0.297667 LDB: Average compute 0.011294 is 3.8% of average load 0.297667 LDB: TIME 74460.3 LOAD: AVG 0.297667 MAX 0.32057 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74460.3 LOAD: AVG 0.297667 MAX 0.32057 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74460.3 LOAD: AVG 0.297667 MAX 0.315299 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74460.3 LDB: =============== DONE WITH MIGRATION ================ 74460.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49493500 258.077 349.257 -486.315 349.257 352.483 50.7154 -486.315 50.7154 405.347 GPRESSURE: 49493500 193.778 456.717 -356.067 325.862 384.094 128.16 -514.711 161.427 465.773 PRESSAVG: 49493500 -8.59291 57.3105 31.3455 57.3105 -22.7247 -39.6096 31.3455 -39.6096 -6.10218 GPRESSAVG: 49493500 -10.1754 57.216 30.7061 57.0483 -23.8284 -40.4458 31.7745 -37.8469 -4.56267 TIMING: 49493500 CPU: 74459.8, 0.00879267/step Wall: 74459.8, 0.00879267/step, 1.23708 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49493500 1820.7419 10376.7130 6889.4754 78.0042 -67946.2220 -422.2561 0.0000 0.0000 21954.2462 -27249.2973 310.2465 -49203.5436 -27081.9269 309.4244 338.6354 347.8814 312001.1801 -12.4733 -12.8555 PRESSURE: 49494000 -677.076 -217.714 45.8733 -217.714 270.45 17.9576 45.8733 17.9576 -592.715 GPRESSURE: 49494000 -411.63 -180.578 64.8299 -155.101 101.426 88.7458 52.6385 -17.6639 -628.489 PRESSAVG: 49494000 -34.1124 13.3871 32.6837 13.3871 1.7154 -21.652 32.6837 -21.652 -32.9589 GPRESSAVG: 49494000 -33.9313 12.6947 33.3615 15.2 1.62494 -20.3608 33.2555 -21.3397 -32.6958 TIMING: 49494000 CPU: 74464.1, 0.00874686/step Wall: 74464.1, 0.00874686/step, 1.22942 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49494000 1870.9380 10393.0868 6871.1144 73.9530 -67713.6509 -688.6325 0.0000 0.0000 21812.0358 -27381.1554 308.2369 -49193.1913 -27218.4215 309.7029 -333.1136 -312.8979 312467.2899 -21.7853 -21.6674 PRESSURE: 49494500 -72.3077 -90.827 -75.7465 -90.827 -162.468 -89.4013 -75.7465 -89.4013 336.75 GPRESSURE: 49494500 -257.989 -213.674 -53.085 89.4477 57.1538 5.56055 -177.625 25.6978 386.224 PRESSAVG: 49494500 7.09084 -11.1751 27.9083 -11.1751 68.013 -59.6532 27.9083 -59.6532 36.0553 GPRESSAVG: 49494500 7.06602 -11.0567 29.5002 -12.2562 70.4606 -58.1257 27.8687 -61.3375 37.0095 TIMING: 49494500 CPU: 74468.5, 0.00878306/step Wall: 74468.5, 0.00878306/step, 1.23329 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49494500 1854.7242 10296.2488 6854.0245 75.1626 -68047.2764 -396.3468 0.0000 0.0000 21797.7729 -27565.6903 308.0353 -49363.4632 -27401.3266 309.6345 33.9917 61.7963 311007.6656 37.0531 38.1787 LDB: ============= START OF LOAD BALANCING ============== 74474 LDB: ============== END OF LOAD BALANCING =============== 74474 LDB: =============== DONE WITH MIGRATION ================ 74474 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74474.4 LDB: Largest compute 118 load 0.039664 is 13.2% of average load 0.301420 LDB: Average compute 0.011413 is 3.8% of average load 0.301420 LDB: TIME 74474.4 LOAD: AVG 0.30142 MAX 0.321411 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74474.4 LOAD: AVG 0.30142 MAX 0.321411 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74474.4 LOAD: AVG 0.30142 MAX 0.319385 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74474.4 LDB: =============== DONE WITH MIGRATION ================ 74474.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49495000 WRITING COORDINATES TO RESTART FILE AT STEP 49495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49495000 -348.649 96.5403 379.5 96.5403 -354.969 -148.829 379.5 -148.829 157.134 GPRESSURE: 49495000 -236.63 -26.987 31.996 16.0866 -431.134 -200.841 488.12 -53.3949 167.143 PRESSAVG: 49495000 8.3747 60.943 27.4715 60.943 18.7044 9.71065 27.4715 9.71065 -17.3573 GPRESSAVG: 49495000 7.28609 62.9191 25.1405 62.3095 18.904 9.35911 25.5432 11.9082 -16.9544 TIMING: 49495000 CPU: 74473, 0.00885926/step Wall: 74473, 0.00885926/step, 1.24276 hours remaining, 3769.523438 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: 49495000 1928.3404 10334.1516 6862.0340 87.1197 -67943.7515 -705.2422 0.0000 0.0000 21853.0984 -27584.2495 308.8172 -49437.3479 -27421.8509 308.7361 -182.1616 -166.8738 310136.5381 3.2406 3.0786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49495000 PRESSURE: 49495500 -254.295 -6.19866 -289.687 -6.19866 345.545 -44.7008 -289.687 -44.7008 487.196 GPRESSURE: 49495500 -77.2452 121.707 -243.828 -154.005 328.827 -135.135 -344.74 53.4848 412.887 PRESSAVG: 49495500 6.34512 53.0245 32.0407 53.0245 -18.0749 7.16215 32.0407 7.16215 -12.4586 GPRESSAVG: 49495500 5.55418 52.3817 31.1396 54.1198 -18.0156 6.99058 31.6802 6.27118 -13.3251 TIMING: 49495500 CPU: 74477.4, 0.00879919/step Wall: 74477.4, 0.00879919/step, 1.23311 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49495500 1832.8036 10370.9339 6855.3328 91.3709 -67784.9542 -572.2407 0.0000 0.0000 21803.1478 -27403.6058 308.1113 -49206.7536 -27226.6787 308.9845 192.8156 221.4897 310759.1529 -8.0628 -8.5955 PRESSURE: 49496000 41.2597 324.542 112.241 324.542 335.055 -322.164 112.241 -322.164 1211.44 GPRESSURE: 49496000 145.451 100.869 13.3664 116.384 329.591 -323.756 234.852 -406.58 1097.36 PRESSAVG: 49496000 -31.2803 11.8662 -31.3545 11.8662 18.1293 -60.5684 -31.3545 -60.5684 24.7657 GPRESSAVG: 49496000 -29.0841 12.0611 -31.7062 11.5602 18.7778 -60.1707 -29.5267 -61.6251 23.5797 TIMING: 49496000 CPU: 74481.8, 0.00879975/step Wall: 74481.8, 0.00879975/step, 1.23197 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49496000 1906.8055 10326.5798 6818.0622 86.0851 -67911.5441 -471.4827 0.0000 0.0000 21834.5933 -27410.9008 308.5557 -49245.4941 -27244.6533 309.2738 529.2521 524.1345 311171.2767 3.8715 4.4245 PRESSURE: 49496500 455.726 -14.468 113.287 -14.468 83.2275 80.5586 113.287 80.5586 304.535 GPRESSURE: 49496500 392.4 -15.9813 103.471 -103.243 209.301 22.5108 127.362 -25.5526 264.316 PRESSAVG: 49496500 -9.74625 40.2985 51.677 40.2985 30.6709 40.0451 51.677 40.0451 -33.4474 GPRESSAVG: 49496500 -12.6592 40.5926 52.3033 41.0522 30.5359 39.5218 52.7302 41.2006 -32.2213 TIMING: 49496500 CPU: 74486.2, 0.00878737/step Wall: 74486.2, 0.00878738/step, 1.22901 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49496500 1870.4357 10363.0658 6821.0430 93.2293 -67944.4992 -627.0953 0.0000 0.0000 22241.5831 -27182.2376 314.3070 -49423.8207 -27006.0297 309.5203 281.1630 288.6723 310471.6731 -4.1742 -4.7815 LDB: ============= START OF LOAD BALANCING ============== 74488.1 LDB: ============== END OF LOAD BALANCING =============== 74488.1 LDB: =============== DONE WITH MIGRATION ================ 74488.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74488.5 LDB: Largest compute 2534 load 0.040300 is 13.4% of average load 0.300289 LDB: Average compute 0.011379 is 3.8% of average load 0.300289 LDB: TIME 74488.5 LOAD: AVG 0.300289 MAX 0.319214 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74488.5 LOAD: AVG 0.300289 MAX 0.319214 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74488.5 LOAD: AVG 0.300289 MAX 0.317811 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74488.5 LDB: =============== DONE WITH MIGRATION ================ 74488.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49497000 -314.88 276.228 -149.61 276.228 -338.917 -217.555 -149.61 -217.555 -399.767 GPRESSURE: 49497000 -249.87 200.11 -235.143 72.8879 -215.301 -392.47 -164.624 -188.715 -487.072 PRESSAVG: 49497000 -30.5072 -34.2709 1.72606 -34.2709 45.4012 51.8423 1.72606 51.8423 -21.7861 GPRESSAVG: 49497000 -30.0072 -33.2773 2.13132 -34.7411 45.488 51.3691 0.32349 51.4418 -23.1379 TIMING: 49497000 CPU: 74490.6, 0.0088634/step Wall: 74490.6, 0.0088634/step, 1.23841 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49497000 1885.3665 10361.9480 6866.5072 74.6668 -67682.4032 -851.6083 0.0000 0.0000 21791.6552 -27553.8677 307.9489 -49345.5229 -27383.6762 310.2174 -351.1879 -317.4144 311523.1112 -2.2974 -2.5524 PRESSURE: 49497500 -104.904 163.733 -148.61 163.733 -241.786 -52.8158 -148.61 -52.8158 957.776 GPRESSURE: 49497500 -196.081 88.4836 -110.653 152.604 -148.37 -212.083 -77.1883 54.0227 1015 PRESSAVG: 49497500 -22.405 4.42271 -20.1789 4.42271 50.5671 12.451 -20.1789 12.451 -0.625059 GPRESSAVG: 49497500 -19.9808 0.728578 -22.1094 2.60647 48.3568 12.1737 -21.0457 12.7278 -0.165012 TIMING: 49497500 CPU: 74495, 0.00878854/step Wall: 74495, 0.00878854/step, 1.22673 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49497500 1743.3320 10245.9960 6828.3771 106.4223 -67525.2190 -655.6157 0.0000 0.0000 21996.7019 -27260.0054 310.8465 -49256.7073 -27087.7278 309.0080 203.6953 223.5167 312061.6692 9.1790 9.4037 PRESSURE: 49498000 -415.524 367.16 -8.33085 367.16 643.536 0.506969 -8.33085 0.506969 289.954 GPRESSURE: 49498000 -455.888 388.268 123.883 278.024 720.604 -45.7147 -305.983 -4.15834 308.822 PRESSAVG: 49498000 -66.8487 -0.118033 -8.73234 -0.118033 21.547 34.4776 -8.73234 34.4776 5.12958 GPRESSAVG: 49498000 -68.9632 -1.42362 -8.74258 -0.168244 23.0357 37.0476 -9.75093 34.4101 3.75846 TIMING: 49498000 CPU: 74499.4, 0.00880158/step Wall: 74499.4, 0.00880158/step, 1.22733 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49498000 1865.0767 10276.9873 6803.4246 79.5604 -67662.6238 -658.9483 0.0000 0.0000 22140.4336 -27156.0894 312.8776 -49296.5231 -26985.4791 310.0593 172.6553 191.1793 311166.2707 -13.3907 -14.0564 LDB: ============= START OF LOAD BALANCING ============== 74502.2 LDB: ============== END OF LOAD BALANCING =============== 74502.2 LDB: =============== DONE WITH MIGRATION ================ 74502.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74502.6 LDB: Largest compute 280 load 0.039306 is 13.1% of average load 0.299847 LDB: Average compute 0.011393 is 3.8% of average load 0.299847 LDB: TIME 74502.6 LOAD: AVG 0.299847 MAX 0.325083 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74502.6 LOAD: AVG 0.299847 MAX 0.325083 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74502.6 LOAD: AVG 0.299847 MAX 0.315846 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74502.6 LDB: =============== DONE WITH MIGRATION ================ 74502.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49498500 12.5138 44.1096 56.0447 44.1096 -90.0521 -286.197 56.0447 -286.197 635.537 GPRESSURE: 49498500 110.412 173.645 72.0767 13.2142 -47.9892 -201.434 -131.672 -172.381 546.199 PRESSAVG: 49498500 3.65655 -43.4637 -64.0866 -43.4637 11.6119 -18.9786 -64.0866 -18.9786 42.5662 GPRESSAVG: 49498500 7.40649 -41.4851 -60.7797 -43.6239 10.6811 -20.0324 -63.4021 -20.7706 40.9554 TIMING: 49498500 CPU: 74503.8, 0.00878836/step Wall: 74503.8, 0.00878836/step, 1.22427 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49498500 1860.2804 10432.2312 6792.9731 93.7789 -67735.1271 -576.2910 0.0000 0.0000 22037.5857 -27094.5690 311.4243 -49132.1547 -26924.4158 311.4759 185.9996 202.8739 311437.1907 19.2782 19.6810 PRESSURE: 49499000 473.596 -183.19 -128.584 -183.19 157.402 -57.503 -128.584 -57.503 397.253 GPRESSURE: 49499000 389.142 -154.923 -141.127 -129.76 273.669 5.84832 20.0624 38.0425 403.529 PRESSAVG: 49499000 -62.3137 -46.6082 -59.7492 -46.6082 -11.1639 18.8636 -59.7492 18.8636 0.877815 GPRESSAVG: 49499000 -60.7408 -46.4011 -57.0779 -47.5606 -12.3495 19.9944 -58.5742 19.2903 1.94878 TIMING: 49499000 CPU: 74508.1, 0.00873882/step Wall: 74508.1, 0.00873882/step, 1.21615 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49499000 1812.8547 10393.9364 6854.3999 97.6804 -67728.6368 -519.3789 0.0000 0.0000 21947.7283 -27141.4160 310.1544 -49089.1443 -26965.3956 310.3545 342.7501 355.4466 310928.0022 -24.1999 -23.7138 PRESSURE: 49499500 -14.023 46.1174 -314.097 46.1174 -59.4659 321.226 -314.097 321.226 -496.651 GPRESSURE: 49499500 -43.666 -36.2628 -195.006 -6.18988 -45.6824 356.636 -345.566 185.357 -453.87 PRESSAVG: 49499500 -30.2416 21.5441 -19.7849 21.5441 -7.90978 41.4768 -19.7849 41.4768 -2.72059 GPRESSAVG: 49499500 -30.7092 21.3497 -19.485 22.7254 -6.19483 40.8672 -21.227 42.7173 -2.43135 TIMING: 49499500 CPU: 74512.6, 0.00883171/step Wall: 74512.6, 0.00883171/step, 1.22785 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49499500 1814.2832 10369.2550 6803.1124 78.1843 -67888.9277 -611.2997 0.0000 0.0000 22010.7855 -27424.6070 311.0455 -49435.3924 -27254.1848 310.6684 -190.0466 -181.0727 311242.1639 -13.6240 -13.1118 LDB: ============= START OF LOAD BALANCING ============== 74516.3 LDB: ============== END OF LOAD BALANCING =============== 74516.3 LDB: =============== DONE WITH MIGRATION ================ 74516.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74516.6 LDB: Largest compute 2560 load 0.038521 is 12.8% of average load 0.300000 LDB: Average compute 0.011366 is 3.8% of average load 0.300000 LDB: TIME 74516.6 LOAD: AVG 0.3 MAX 0.320737 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74516.6 LOAD: AVG 0.3 MAX 0.320737 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74516.6 LOAD: AVG 0.3 MAX 0.317143 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74516.6 LDB: =============== DONE WITH MIGRATION ================ 74516.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49500000 WRITING COORDINATES TO RESTART FILE AT STEP 49500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49500000 314.531 268.858 204.58 268.858 -198.333 -87.2798 204.58 -87.2798 168.009 GPRESSURE: 49500000 290.055 108.613 273.484 209.032 -193.374 -221.735 134.292 -130.356 240.749 PRESSAVG: 49500000 45.6355 -50.121 -35.7159 -50.121 -32.5551 41.8412 -35.7159 41.8412 3.9055 GPRESSAVG: 49500000 47.63 -49.9263 -35.4332 -52.228 -30.926 41.2281 -36.6612 42.6773 2.29709 TIMING: 49500000 CPU: 74517, 0.00887637/step Wall: 74517, 0.00887637/step, 1.23283 hours remaining, 3769.523438 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: 49500000 1801.1172 10234.5425 6800.9357 76.5320 -67827.4676 -513.7891 0.0000 0.0000 21919.7579 -27508.3712 309.7592 -49428.1292 -27321.0002 309.2782 94.7356 112.4766 309967.4714 5.6619 6.3337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49500000 PRESSURE: 49500500 301.863 -178.49 -87.6007 -178.49 393.635 108.221 -87.6007 108.221 118.315 GPRESSURE: 49500500 437.768 -69.7524 -50.6212 -98.0211 406.734 42.329 -135.062 126.01 68.3406 PRESSAVG: 49500500 21.211 22.1335 15.701 22.1335 -24.9323 -10.436 15.701 -10.436 25.6171 GPRESSAVG: 49500500 23.278 23.5414 16.1013 21.9411 -24.9835 -9.87133 15.0907 -10.7337 24.2714 TIMING: 49500500 CPU: 74521.4, 0.00884728/step Wall: 74521.4, 0.00884728/step, 1.22756 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49500500 1889.4199 10285.2877 6845.4154 78.9207 -67776.4196 -601.3307 0.0000 0.0000 21940.1559 -27338.5506 310.0474 -49278.7065 -27166.9009 308.9941 271.2710 304.2809 310543.5269 7.2986 7.5220 PRESSURE: 49501000 49.8329 -38.0742 -48.9287 -38.0742 633.882 144.109 -48.9287 144.109 19.1568 GPRESSURE: 49501000 173.124 258.96 84.8907 -123.909 575.136 174.636 -115.615 97.3871 -28.5415 PRESSAVG: 49501000 -0.280102 -50.1593 -6.34594 -50.1593 40.435 -21.8011 -6.34594 -21.8011 2.81126 GPRESSAVG: 49501000 0.945436 -51.0559 -5.33084 -50.9374 40.2314 -19.9635 -7.2989 -22.5522 2.63342 TIMING: 49501000 CPU: 74525.8, 0.00884223/step Wall: 74525.8, 0.00884223/step, 1.22563 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49501000 1880.9359 10396.4874 6811.7301 77.8019 -68183.8858 -428.1260 0.0000 0.0000 21740.4140 -27704.6425 307.2248 -49445.0565 -27526.5061 310.0690 234.2906 239.9061 310116.1196 14.3220 14.6034 LDB: ============= START OF LOAD BALANCING ============== 74530.4 LDB: ============== END OF LOAD BALANCING =============== 74530.4 LDB: =============== DONE WITH MIGRATION ================ 74530.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74530.8 LDB: Largest compute 2534 load 0.039145 is 13.0% of average load 0.300837 LDB: Average compute 0.011383 is 3.8% of average load 0.300837 LDB: TIME 74530.8 LOAD: AVG 0.300837 MAX 0.330283 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74530.8 LOAD: AVG 0.300837 MAX 0.330283 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74530.8 LOAD: AVG 0.300837 MAX 0.318757 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74530.8 LDB: =============== DONE WITH MIGRATION ================ 74530.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49501500 -231.539 -45.562 -87.6711 -45.562 383.071 35.2186 -87.6711 35.2186 2.94258 GPRESSURE: 49501500 29.5655 -134.443 -258.335 113.825 201.494 251.755 56.4509 49.3095 -3.84194 PRESSAVG: 49501500 10.4079 17.7191 10.0702 17.7191 10.2741 6.37319 10.0702 6.37319 -0.0193063 GPRESSAVG: 49501500 10.1767 17.9471 9.37074 19.5811 9.0056 5.46105 11.6677 7.53294 -1.90743 TIMING: 49501500 CPU: 74530.3, 0.00886459/step Wall: 74530.3, 0.00886459/step, 1.2275 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49501500 1855.1957 10351.9111 6786.9064 86.0146 -67790.7404 -674.7118 0.0000 0.0000 21876.3045 -27509.1199 309.1451 -49385.4244 -27336.6899 309.2280 51.4914 75.7392 310504.2893 6.8876 5.7583 PRESSURE: 49502000 -417.746 114.175 202.91 114.175 -0.52367 -92.6206 202.91 -92.6206 707.281 GPRESSURE: 49502000 -272.667 39.664 53.6238 121.093 41.1586 -33.8632 436.464 -87.4405 619.432 PRESSAVG: 49502000 -18.7612 -8.65404 41.1631 -8.65404 28.8681 -5.71783 41.1631 -5.71783 4.96758 GPRESSAVG: 49502000 -17.7782 -7.18733 42.1598 -9.66028 27.4332 -5.64229 40.8433 -5.6984 3.03116 TIMING: 49502000 CPU: 74534.7, 0.00887402/step Wall: 74534.7, 0.00887402/step, 1.22757 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49502000 1907.4854 10240.0726 6746.9041 77.7762 -68111.5543 -420.3509 0.0000 0.0000 21851.2220 -27708.4448 308.7907 -49559.6668 -27534.3529 309.3050 96.3370 129.3078 309783.2809 5.0248 4.2287 PRESSURE: 49502500 -109.98 31.1007 6.60343 31.1007 -460.269 40.9472 6.60343 40.9472 -25.5633 GPRESSURE: 49502500 -107.37 -70.713 153.558 14.6706 -443.376 -67.1445 16.8977 55.4288 16.4444 PRESSAVG: 49502500 4.26025 -14.6159 43.1781 -14.6159 27.725 84.233 43.1781 84.233 7.04625 GPRESSAVG: 49502500 3.11695 -14.8333 45.1347 -14.1869 28.7995 84.0542 45.0687 83.1397 8.78693 TIMING: 49502500 CPU: 74539.2, 0.00887037/step Wall: 74539.2, 0.00887037/step, 1.22584 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49502500 1871.6022 10442.5675 6823.3564 77.8815 -67946.4699 -618.5562 0.0000 0.0000 21851.7312 -27497.8873 308.7978 -49349.6185 -27320.7224 308.9982 -198.6041 -178.1005 309752.4381 13.0105 13.5678 LDB: ============= START OF LOAD BALANCING ============== 74544.6 LDB: ============== END OF LOAD BALANCING =============== 74544.6 LDB: =============== DONE WITH MIGRATION ================ 74544.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74545 LDB: Largest compute 280 load 0.043804 is 14.5% of average load 0.301763 LDB: Average compute 0.011405 is 3.8% of average load 0.301763 LDB: TIME 74545 LOAD: AVG 0.301763 MAX 0.323394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74545 LOAD: AVG 0.301763 MAX 0.323394 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74545 LOAD: AVG 0.301763 MAX 0.3191 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74545 LDB: =============== DONE WITH MIGRATION ================ 74545 Info: useSync: 1 useProxySync: 0 PRESSURE: 49503000 -112.933 -115.781 27.0017 -115.781 -338.58 133.306 27.0017 133.306 22.19 GPRESSURE: 49503000 -57.7599 -127.797 -44.4022 -240.944 -393.078 59.7728 -90.2016 72.9894 58.3802 PRESSAVG: 49503000 -49.5715 -62.9516 26.5659 -62.9516 -29.4403 -70.3724 26.5659 -70.3724 7.13667 GPRESSAVG: 49503000 -49.7697 -62.1413 24.891 -62.7971 -31.5806 -69.232 26.0605 -71.2579 9.86139 TIMING: 49503000 CPU: 74543.6, 0.00887627/step Wall: 74543.6, 0.00887627/step, 1.22542 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49503000 1870.4245 10246.6419 6844.2493 74.6469 -67878.8906 -593.4803 0.0000 0.0000 21964.3640 -27472.0443 310.3895 -49436.4082 -27303.0080 308.7960 -143.1075 -130.8192 310099.7333 -23.9584 -23.8296 PRESSURE: 49503500 215.172 -265.765 -52.0646 -265.765 -299.356 -106.436 -52.0646 -106.436 -390.312 GPRESSURE: 49503500 61.1943 -101.51 -247.072 -428.421 -126.665 -149.986 -185.694 -218.999 -323.063 PRESSAVG: 49503500 0.048149 -98.9045 -18.8862 -98.9045 -15.7126 -30.5145 -18.8862 -30.5145 -4.37619 GPRESSAVG: 49503500 -1.01289 -98.6855 -21.657 -100.521 -14.6502 -29.5485 -18.5314 -28.6087 -3.75776 TIMING: 49503500 CPU: 74548, 0.0088589/step Wall: 74548, 0.0088589/step, 1.22179 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49503500 1935.5310 10242.9335 6849.8994 79.6284 -67858.2287 -572.6012 0.0000 0.0000 22034.3397 -27288.4977 311.3784 -49322.8374 -27112.1979 310.1579 -158.1653 -129.5111 310087.3281 -6.6802 -6.4736 PRESSURE: 49504000 208.016 303.992 208.266 303.992 25.2336 -4.10664 208.266 -4.10665 347.989 GPRESSURE: 49504000 380.738 203.576 258.587 133.653 93.8194 -27.8428 312.044 -74.3455 219.325 PRESSAVG: 49504000 -19.2384 5.42219 52.7393 5.42219 -7.03971 -9.46672 52.7393 -9.46672 -0.739738 GPRESSAVG: 49504000 -19.0206 3.97137 51.5622 4.90458 -7.10518 -10.9323 51.7641 -10.4031 -0.756643 TIMING: 49504000 CPU: 74552.5, 0.00888645/step Wall: 74552.5, 0.00888646/step, 1.22436 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49504000 1866.2836 10391.5820 6795.1656 89.2526 -68016.0010 -426.4186 0.0000 0.0000 21877.6640 -27422.4717 309.1643 -49300.1358 -27246.4418 309.4295 193.7465 231.2942 311170.0712 -9.0060 -8.9608 PRESSURE: 49504500 -70.1769 429.472 124.337 429.472 -793.88 436.864 124.337 436.864 120.583 GPRESSURE: 49504500 -59.5495 486.287 91.8231 419.244 -626.648 390.466 196.518 430.302 76.1471 PRESSAVG: 49504500 -42.6069 -42.3666 18.3824 -42.3666 73.1802 7.60387 18.3824 7.60387 26.5865 GPRESSAVG: 49504500 -45.1501 -41.2587 19.0819 -45.4919 73.7423 8.30437 17.6671 8.16857 29.5069 TIMING: 49504500 CPU: 74556.9, 0.00890739/step Wall: 74556.9, 0.00890739/step, 1.226 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49504500 1847.3274 10349.1019 6848.2174 73.9589 -67788.2108 -709.0636 0.0000 0.0000 21834.9131 -27543.7558 308.5602 -49378.6689 -27380.7349 309.2327 -247.8245 -203.3502 311026.7488 19.0533 19.3664 LDB: ============= START OF LOAD BALANCING ============== 74558.9 LDB: ============== END OF LOAD BALANCING =============== 74558.9 LDB: =============== DONE WITH MIGRATION ================ 74558.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74559.2 LDB: Largest compute 280 load 0.041615 is 13.9% of average load 0.300228 LDB: Average compute 0.011365 is 3.8% of average load 0.300228 LDB: TIME 74559.2 LOAD: AVG 0.300228 MAX 0.324736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74559.2 LOAD: AVG 0.300228 MAX 0.324736 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74559.2 LOAD: AVG 0.300228 MAX 0.317806 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74559.2 LDB: =============== DONE WITH MIGRATION ================ 74559.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49505000 WRITING COORDINATES TO RESTART FILE AT STEP 49505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49505000 32.7302 -389.552 -334.796 -389.552 386.616 163.247 -334.796 163.247 -409.525 GPRESSURE: 49505000 26.4226 -483.834 -334.239 -140.036 387.845 157.075 -247.393 -33.4875 -356.721 PRESSAVG: 49505000 -16.154 -24.4562 -35.9985 -24.4562 9.16953 -9.20839 -35.9985 -9.20839 -21.7176 GPRESSAVG: 49505000 -16.5369 -23.4936 -36.2976 -24.1397 9.29955 -10.294 -35.7674 -9.06094 -21.8912 TIMING: 49505000 CPU: 74561.4, 0.00900568/step Wall: 74561.4, 0.00900568/step, 1.23828 hours remaining, 3769.523438 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: 49505000 1858.1042 10268.6451 6814.6928 90.9282 -68112.1471 -474.6958 0.0000 0.0000 21989.6744 -27564.7981 310.7472 -49554.4726 -27384.8713 308.3320 3.2737 19.1823 310055.2231 -9.5674 -9.7095 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49505000 PRESSURE: 49505500 22.2813 23.2653 235.232 23.2653 -231.237 9.38598 235.232 9.38598 26.3611 GPRESSURE: 49505500 28.6922 -16.389 167.595 -47.6199 -273.828 88.8031 192.175 80.521 140.955 PRESSAVG: 49505500 8.25183 -22.4517 -4.83611 -22.4517 -6.81172 -58.0917 -4.83611 -58.0917 -1.14489 GPRESSAVG: 49505500 7.04501 -20.1818 -5.04913 -24.4399 -6.92363 -55.7305 -4.39596 -59.7182 1.35814 TIMING: 49505500 CPU: 74565.9, 0.00890942/step Wall: 74565.9, 0.00890942/step, 1.22381 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49505500 1828.6906 10297.9517 6789.0200 71.6409 -67711.4546 -697.5339 0.0000 0.0000 21741.7219 -27679.9635 307.2433 -49421.6854 -27506.9013 307.8844 -60.8650 -34.7269 310541.5055 0.0984 0.4932 PRESSURE: 49506000 151.739 263.117 313.672 263.117 -248.671 -8.7847 313.672 -8.7847 137.098 GPRESSURE: 49506000 17.4604 241.045 144.654 226.536 12.2706 -90.6264 408.417 159.408 117.513 PRESSAVG: 49506000 -37.0711 21.0261 3.36159 21.0261 11.827 -41.0902 3.36159 -41.0902 -0.698889 GPRESSAVG: 49506000 -35.9019 20.5157 2.20893 21.4212 12.6303 -43.7599 3.05496 -39.6424 -2.03403 TIMING: 49506000 CPU: 74570.3, 0.00882893/step Wall: 74570.3, 0.00882893/step, 1.21153 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49506000 1852.7677 10183.9092 6761.6755 85.1637 -68150.2811 -417.7990 0.0000 0.0000 22025.4491 -27659.1150 311.2527 -49684.5641 -27482.5453 308.0284 13.3888 49.0814 309639.7900 -8.6477 -8.4352 LDB: ============= START OF LOAD BALANCING ============== 74573.1 LDB: ============== END OF LOAD BALANCING =============== 74573.1 LDB: =============== DONE WITH MIGRATION ================ 74573.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74573.5 LDB: Largest compute 2477 load 0.039071 is 13.0% of average load 0.300372 LDB: Average compute 0.011356 is 3.8% of average load 0.300372 LDB: TIME 74573.5 LOAD: AVG 0.300372 MAX 0.321211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74573.5 LOAD: AVG 0.300372 MAX 0.321211 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74573.5 LOAD: AVG 0.300372 MAX 0.317796 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74573.5 LDB: =============== DONE WITH MIGRATION ================ 74573.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49506500 -66.0972 95.7169 -13.1072 95.7169 309.344 -288.3 -13.1072 -288.3 244.013 GPRESSURE: 49506500 -156.396 90.6545 -111.702 160.561 445.968 -353.956 7.35384 -420.039 210.907 PRESSAVG: 49506500 49.1538 -16.0764 51.2659 -16.0764 -30.186 -51.8335 51.2659 -51.8335 -9.9984 GPRESSAVG: 49506500 50.3144 -14.6034 52.0738 -14.6601 -30.207 -52.3224 49.6194 -53.9702 -8.69434 TIMING: 49506500 CPU: 74574.7, 0.00886243/step Wall: 74574.7, 0.00886243/step, 1.21489 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49506500 1831.4161 10367.9952 6839.9869 89.6202 -67876.0290 -616.9332 0.0000 0.0000 21922.8516 -27441.0922 309.8029 -49363.9438 -27273.2373 308.6649 162.4200 166.8261 310627.7582 2.9898 3.8043 PRESSURE: 49507000 522.948 254.721 -141.882 254.721 82.3224 143.526 -141.882 143.526 431.429 GPRESSURE: 49507000 387.116 107.601 -225.389 378.753 125.03 69.2639 -200.253 -52.1278 483.774 PRESSAVG: 49507000 -4.7774 -72.4394 -34.582 -72.4394 8.3524 -40.72 -34.582 -40.72 22.2551 GPRESSAVG: 49507000 -6.49999 -72.9554 -35.5986 -73.3242 9.96502 -41.3032 -34.8398 -41.08 21.8281 TIMING: 49507000 CPU: 74579.1, 0.00875187/step Wall: 74579.1, 0.00875187/step, 1.19852 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49507000 1855.0240 10277.1527 6802.8428 89.7189 -67725.3446 -532.9525 0.0000 0.0000 21662.4408 -27571.1178 306.1229 -49233.5586 -27402.2742 307.8568 345.5665 331.9735 312043.3136 8.6100 8.4310 PRESSURE: 49507500 113.898 -316.873 -191.058 -316.873 253.813 -362.106 -191.058 -362.106 261.345 GPRESSURE: 49507500 176.134 -405.482 -281.194 20.2271 222.72 -340.664 -205.6 -207.691 215.871 PRESSAVG: 49507500 38.9449 25.5177 27.1309 25.5177 -82.668 -0.508391 27.1309 -0.508391 15.0715 GPRESSAVG: 49507500 38.8457 27.9366 27.5749 26.4746 -82.996 -0.298986 24.8121 -0.995091 15.0315 TIMING: 49507500 CPU: 74583.5, 0.00878944/step Wall: 74583.5, 0.00878944/step, 1.20244 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49507500 1865.1399 10447.5488 6839.4224 87.1969 -67878.4357 -579.9525 0.0000 0.0000 22077.9627 -27141.1175 311.9948 -49219.0802 -26972.7332 308.1501 209.6853 204.9085 310157.1785 -9.5505 -9.7063 LDB: ============= START OF LOAD BALANCING ============== 74587.2 LDB: ============== END OF LOAD BALANCING =============== 74587.2 LDB: =============== DONE WITH MIGRATION ================ 74587.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74587.6 LDB: Largest compute 123 load 0.037736 is 12.5% of average load 0.302885 LDB: Average compute 0.011417 is 3.8% of average load 0.302885 LDB: TIME 74587.6 LOAD: AVG 0.302885 MAX 0.323043 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74587.6 LOAD: AVG 0.302885 MAX 0.323043 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74587.6 LOAD: AVG 0.302885 MAX 0.320692 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74587.6 LDB: =============== DONE WITH MIGRATION ================ 74587.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49508000 532.736 329.439 66.1523 329.439 100.709 -73.7146 66.1523 -73.7146 550.27 GPRESSURE: 49508000 632.606 209.079 54.6341 260.926 143.257 -3.97481 109.564 -105.108 504.865 PRESSAVG: 49508000 78.7089 57.7612 -15.4635 57.7612 0.734584 -11.7356 -15.4635 -11.7356 -13.0547 GPRESSAVG: 49508000 80.2241 57.8732 -16.7448 56.1809 0.633223 -12.1879 -13.6482 -12.7334 -12.5283 TIMING: 49508000 CPU: 74587.9, 0.00888123/step Wall: 74587.9, 0.00888123/step, 1.21377 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49508000 1891.9593 10388.4799 6737.3246 91.4289 -67703.4523 -390.1284 0.0000 0.0000 22163.4280 -26820.9600 313.2026 -48984.3879 -26647.2681 311.9739 394.5716 426.9091 312181.1102 22.1296 22.7763 PRESSURE: 49508500 862.154 -126.366 121.052 -126.366 123.656 -216.661 121.052 -216.661 -97.2973 GPRESSURE: 49508500 624.063 28.9852 75.7913 -146.829 141.777 -227.003 204.692 -229.046 147.922 PRESSAVG: 49508500 3.44592 39.1509 49.0286 39.1509 -15.5709 5.61751 49.0286 5.61751 -15.8033 GPRESSAVG: 49508500 4.72391 39.1449 47.6083 38.9782 -17.7289 5.69901 48.3857 1.80447 -16.6411 TIMING: 49508500 CPU: 74592.4, 0.00885493/step Wall: 74592.4, 0.00885493/step, 1.20894 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49508500 1870.6018 10340.8631 6833.5822 86.2505 -67946.9985 -459.6868 0.0000 0.0000 22060.8713 -27214.5165 311.7533 -49275.3878 -27043.4316 311.9897 296.1707 304.5872 310033.0108 -9.3094 -9.8820 PRESSURE: 49509000 26.0999 93.1274 -142.708 93.1274 441.162 240.855 -142.708 240.855 55.1601 GPRESSURE: 49509000 36.4772 209.746 2.32486 146.927 537.034 355.421 -179.686 325.327 65.0303 PRESSAVG: 49509000 84.5578 -32.6346 -27.0033 -32.6346 -58.3475 16.4055 -27.0033 16.4055 -1.50603 GPRESSAVG: 49509000 83.3278 -33.1715 -27.0631 -32.88 -57.0424 15.9874 -27.467 20.4158 -1.85756 TIMING: 49509000 CPU: 74596.8, 0.00883839/step Wall: 74596.8, 0.00883839/step, 1.20546 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49509000 1854.9551 10329.8305 6813.7135 88.2554 -67635.7105 -546.6900 0.0000 0.0000 21956.7958 -27138.8501 310.2826 -49095.6459 -26973.0345 310.5827 174.1407 212.8473 310885.7216 8.2348 8.1426 LDB: ============= START OF LOAD BALANCING ============== 74601.4 LDB: ============== END OF LOAD BALANCING =============== 74601.4 LDB: =============== DONE WITH MIGRATION ================ 74601.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74601.7 LDB: Largest compute 80 load 0.037643 is 12.5% of average load 0.300558 LDB: Average compute 0.011389 is 3.8% of average load 0.300558 LDB: TIME 74601.7 LOAD: AVG 0.300558 MAX 0.327722 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74601.7 LOAD: AVG 0.300558 MAX 0.327722 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74601.7 LOAD: AVG 0.300558 MAX 0.318109 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74601.7 LDB: =============== DONE WITH MIGRATION ================ 74601.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49509500 -297.471 211.012 -134.599 211.012 209.968 -294.988 -134.599 -294.988 414.809 GPRESSURE: 49509500 -306.3 -41.7919 -135.964 181.585 324.263 -244.17 26.1921 -155.244 341.85 PRESSAVG: 49509500 27.6078 39.698 -5.42186 39.698 -22.271 56.3957 -5.42186 56.3957 -12.6094 GPRESSAVG: 49509500 27.281 39.2661 -4.82931 39.0349 -22.6718 56.1274 -4.42563 55.1314 -13.2602 TIMING: 49509500 CPU: 74601.2, 0.00888175/step Wall: 74601.2, 0.00888175/step, 1.21014 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49509500 1896.8114 10351.8193 6839.9610 82.1831 -67776.2950 -559.0328 0.0000 0.0000 21951.9144 -27212.6387 310.2136 -49164.5531 -27038.9259 310.1272 109.1020 119.9377 310551.8041 -2.4242 -2.8837 WRITING COORDINATES TO DCD FILE AT STEP 49510000 WRITING COORDINATES TO RESTART FILE AT STEP 49510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49510000 -55.9406 100.626 -176.944 100.626 165.847 -61.4387 -176.944 -61.4387 775.58 GPRESSURE: 49510000 140.761 -68.6184 -246.976 99.0729 244.405 -24.8675 -220.873 -3.23455 617.399 PRESSAVG: 49510000 15.2499 -7.56094 -27.586 -7.56094 22.4682 -10.155 -27.586 -10.155 -4.50568 GPRESSAVG: 49510000 15.3182 -10.6305 -27.403 -7.02778 22.0749 -8.46561 -26.052 -8.3929 -5.07889 TIMING: 49510000 CPU: 74605.6, 0.00883858/step Wall: 74605.6, 0.00883858/step, 1.20303 hours remaining, 3769.523438 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: 49510000 1846.4981 10322.2746 6832.5680 89.2678 -67788.3812 -583.1181 0.0000 0.0000 21924.0262 -27356.8645 309.8195 -49280.8908 -27188.5316 309.7087 295.1624 334.1883 310401.4147 11.0708 10.7714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49510000 PRESSURE: 49510500 -50.5787 -9.52338 13.3603 -9.52338 -134.879 116.812 13.3603 116.812 443.778 GPRESSURE: 49510500 -187.391 -111.491 100.116 64.8591 -95.7835 162.821 -15.5404 -68.188 524.115 PRESSAVG: 49510500 -44.6582 -60.6578 -18.8005 -60.6578 50.3437 -16.2024 -18.8005 -16.2024 -2.55185 GPRESSAVG: 49510500 -44.1166 -57.0294 -18.1689 -60.4312 48.3283 -17.752 -17.7201 -16.9994 -4.05936 TIMING: 49510500 CPU: 74610, 0.00875484/step Wall: 74610, 0.00875484/step, 1.19042 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49510500 1835.5561 10308.2869 6878.7178 78.0188 -67679.6300 -625.5722 0.0000 0.0000 21895.3787 -27309.2440 309.4147 -49204.6227 -27133.8297 310.4542 86.1066 80.3135 311776.6889 1.0446 0.0508 LDB: ============= START OF LOAD BALANCING ============== 74615.5 LDB: ============== END OF LOAD BALANCING =============== 74615.5 LDB: =============== DONE WITH MIGRATION ================ 74615.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74615.8 LDB: Largest compute 280 load 0.040011 is 13.3% of average load 0.299984 LDB: Average compute 0.011356 is 3.8% of average load 0.299984 LDB: TIME 74615.8 LOAD: AVG 0.299984 MAX 0.319393 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74615.8 LOAD: AVG 0.299984 MAX 0.319393 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74615.8 LOAD: AVG 0.299984 MAX 0.317482 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74615.8 LDB: =============== DONE WITH MIGRATION ================ 74615.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49511000 837.442 -322.113 47.7613 -322.113 -16.0017 -53.3523 47.7613 -53.3523 6.97259 GPRESSURE: 49511000 790.057 -112.985 47.2658 -201.248 -86.5882 -14.2341 143.474 128.88 131.208 PRESSAVG: 49511000 56.5177 61.0199 -24.6029 61.0199 -30.2431 4.27972 -24.6029 4.27972 -7.64981 GPRESSAVG: 49511000 56.3635 61.9311 -26.1347 60.9386 -31.2233 6.0219 -26.2066 4.44816 -4.27355 TIMING: 49511000 CPU: 74614.4, 0.0087892/step Wall: 74614.4, 0.0087892/step, 1.19387 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49511000 1868.7791 10326.3401 6865.6098 88.1741 -67996.3140 -447.4025 0.0000 0.0000 21932.8605 -27361.9528 309.9443 -49294.8133 -27189.7890 309.7825 276.1376 278.2257 311960.8831 6.2083 6.9556 PRESSURE: 49511500 207.71 308.82 156.311 308.82 -145.466 -75.2757 156.311 -75.2757 579.149 GPRESSURE: 49511500 147.324 349.511 135.041 158.043 47.0656 85.4988 250.849 -97.817 520.89 PRESSAVG: 49511500 79.2699 1.31261 39.446 1.31261 -79.3925 10.0803 39.446 10.0803 14.9496 GPRESSAVG: 49511500 77.9752 2.2384 38.6964 -0.386263 -78.8183 9.24807 39.7801 11.2972 14.4112 TIMING: 49511500 CPU: 74618.8, 0.00872208/step Wall: 74618.8, 0.00872207/step, 1.18354 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49511500 1891.2445 10439.3657 6803.7030 83.4527 -67706.0934 -652.9520 0.0000 0.0000 21910.9550 -27230.3246 309.6348 -49141.2796 -27062.9319 310.1945 213.7981 238.4264 311451.1680 4.9423 4.5227 PRESSURE: 49512000 288.911 56.9652 -418.345 56.9652 119.395 -35.4036 -418.345 -35.4036 -56.2964 GPRESSURE: 49512000 84.5283 260.48 -433.422 46.5269 174.547 -20.3167 -237.625 95.702 116.506 PRESSAVG: 49512000 -1.73698 7.12871 -33.5794 7.12871 -30.3126 11.4369 -33.5794 11.4369 0.892403 GPRESSAVG: 49512000 -2.22256 8.54301 -33.3515 5.52808 -30.3437 9.29373 -33.6605 10.6357 1.05161 TIMING: 49512000 CPU: 74623.2, 0.00877619/step Wall: 74623.2, 0.00877619/step, 1.18966 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49512000 1905.9506 10243.6632 6868.5899 69.1311 -67589.0185 -704.3495 0.0000 0.0000 21949.5493 -27256.4838 310.1802 -49206.0331 -27089.8610 309.7645 117.3367 125.1939 311792.5689 -10.3857 -10.5049 PRESSURE: 49512500 -241.514 126.499 57.5347 126.499 -319.523 -212.895 57.5347 -212.895 -885.391 GPRESSURE: 49512500 -196.763 248.536 31.6512 123.23 -242.259 50.6325 57.1191 -72.815 -926.898 PRESSAVG: 49512500 12.7036 27.0099 -18.3382 27.0099 -20.8323 -14.7422 -18.3382 -14.7422 -15.8746 GPRESSAVG: 49512500 13.321 25.2303 -17.9659 28.2957 -22.0186 -13.7621 -18.6847 -15.6183 -15.5752 TIMING: 49512500 CPU: 74627.5, 0.00877698/step Wall: 74627.5, 0.00877698/step, 1.18855 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49512500 1919.6151 10286.9422 6863.2026 76.4636 -67655.4696 -690.0792 0.0000 0.0000 22135.6445 -27063.6808 312.8100 -49199.3253 -26883.8742 310.7129 -482.1427 -455.3066 311714.2770 -8.0011 -8.0910 LDB: ============= START OF LOAD BALANCING ============== 74629.5 LDB: ============== END OF LOAD BALANCING =============== 74629.5 LDB: =============== DONE WITH MIGRATION ================ 74629.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74629.8 LDB: Largest compute 280 load 0.041925 is 14.0% of average load 0.299840 LDB: Average compute 0.011312 is 3.8% of average load 0.299840 LDB: TIME 74629.9 LOAD: AVG 0.29984 MAX 0.320561 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74629.9 LOAD: AVG 0.29984 MAX 0.320561 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74629.9 LOAD: AVG 0.29984 MAX 0.317102 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74629.9 LDB: =============== DONE WITH MIGRATION ================ 74629.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49513000 358.789 -300.201 -179.125 -300.201 -62.5838 64.6725 -179.125 64.6725 110.379 GPRESSURE: 49513000 443.375 -201.463 -84.9569 -107.525 -69.4952 -80.3399 -44.4783 9.66659 141.59 PRESSAVG: 49513000 -26.191 42.0229 -17.1544 42.0229 11.8721 -33.8744 -17.1544 -33.8744 10.3711 GPRESSAVG: 49513000 -26.6804 44.2878 -19.1136 42.7204 12.2613 -34.082 -17.1565 -34.4948 8.58197 TIMING: 49513000 CPU: 74632, 0.00887031/step Wall: 74632, 0.00887031/step, 1.19996 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49513000 1873.4716 10407.5094 6827.7943 93.9484 -67633.6753 -618.2915 0.0000 0.0000 21847.2561 -27201.9869 308.7346 -49049.2430 -27037.8880 310.6264 135.5283 171.8235 311443.1434 -1.3159 -1.9457 PRESSURE: 49513500 -252.337 -19.4466 147.621 -19.4466 -312.108 -236.844 147.621 -236.844 -76.4595 GPRESSURE: 49513500 -143.117 2.06391 220.646 58.6572 -430.243 -289.56 74.3212 -388.848 -81.1328 PRESSAVG: 49513500 28.6163 -0.979816 -5.57695 -0.979816 -60.7058 -13.8669 -5.57695 -13.8669 -21.0064 GPRESSAVG: 49513500 28.0019 -1.59639 -5.57939 -1.27211 -60.3174 -15.3924 -8.45811 -13.9597 -19.4457 TIMING: 49513500 CPU: 74636.4, 0.00879764/step Wall: 74636.4, 0.00879764/step, 1.1889 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49513500 1872.6191 10380.1357 6765.2631 67.0804 -67677.0186 -674.7440 0.0000 0.0000 21850.5185 -27416.1456 308.7807 -49266.6641 -27248.4729 310.0104 -213.6350 -218.1642 311315.2887 -17.6987 -17.2537 PRESSURE: 49514000 -368.34 -502.714 -284.096 -502.714 7.76792 -43.5417 -284.096 -43.5417 240.465 GPRESSURE: 49514000 -276.509 -265.105 -165.501 -365.468 20.5492 24.4282 -106.75 -208.05 266.019 PRESSAVG: 49514000 -30.8561 -32.5516 -27.7099 -32.5516 29.7305 9.53054 -27.7099 9.53054 15.8616 GPRESSAVG: 49514000 -28.3663 -33.1784 -27.449 -31.3433 30.8504 9.46845 -25.0573 7.35964 16.229 TIMING: 49514000 CPU: 74640.8, 0.00879351/step Wall: 74640.8, 0.00879352/step, 1.18712 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49514000 1869.8022 10428.5766 6852.9352 83.8866 -68033.0337 -391.0669 0.0000 0.0000 21987.8460 -27201.0540 310.7214 -49188.9000 -27034.3796 310.0360 -40.0357 3.3531 310138.9736 4.9120 6.2377 LDB: ============= START OF LOAD BALANCING ============== 74643.6 LDB: ============== END OF LOAD BALANCING =============== 74643.6 LDB: =============== DONE WITH MIGRATION ================ 74643.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74644 LDB: Largest compute 280 load 0.042270 is 14.1% of average load 0.299836 LDB: Average compute 0.011338 is 3.8% of average load 0.299836 LDB: TIME 74644 LOAD: AVG 0.299836 MAX 0.318427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74644 LOAD: AVG 0.299836 MAX 0.318427 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74644 LOAD: AVG 0.299836 MAX 0.317435 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74644 LDB: =============== DONE WITH MIGRATION ================ 74644 Info: useSync: 1 useProxySync: 0 PRESSURE: 49514500 24.0027 292.221 125.111 292.221 -193.477 161.887 125.111 161.887 195.898 GPRESSURE: 49514500 -93.798 298.356 116.949 230.752 -82.0921 -7.12704 81.3418 50.3535 188.9 PRESSAVG: 49514500 -27.2274 -14.0336 -49.0335 -14.0336 44.6625 -9.64854 -49.0335 -9.64854 19.828 GPRESSAVG: 49514500 -27.0158 -12.6998 -48.2894 -15.4517 44.3292 -9.45569 -49.9822 -10.4156 19.1508 TIMING: 49514500 CPU: 74645.2, 0.0088893/step Wall: 74645.2, 0.0088893/step, 1.19882 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49514500 1873.2769 10437.0657 6772.4513 85.6453 -68071.9639 -382.4673 0.0000 0.0000 22055.3241 -27230.6679 311.6749 -49285.9920 -27057.8927 310.8394 8.8079 4.3368 310518.8891 12.4210 12.1547 WRITING COORDINATES TO DCD FILE AT STEP 49515000 WRITING COORDINATES TO RESTART FILE AT STEP 49515000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49515000 93.8677 -66.9593 47.5288 -66.9593 248.856 421.161 47.5288 421.161 -158.715 GPRESSURE: 49515000 105.889 -101.083 -74.4367 -96.7036 195.804 352.97 -96.2014 421.529 -106.698 PRESSAVG: 49515000 10.8732 -12.5118 -52.3039 -12.5118 56.8799 -74.9696 -52.3039 -74.9696 17.22 GPRESSAVG: 49515000 9.78766 -13.9501 -50.7433 -12.2216 60.148 -73.5624 -53.4009 -73.4263 16.4409 TIMING: 49515000 CPU: 74649.7, 0.00890885/step Wall: 74649.7, 0.00890885/step, 1.20022 hours remaining, 3769.523438 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: 49515000 1919.6412 10387.6397 6844.7418 92.3001 -67740.3655 -638.2225 0.0000 0.0000 21855.4838 -27278.7814 308.8509 -49134.2652 -27099.0580 310.2385 61.3362 64.9982 310358.2980 28.3244 28.7922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49515000 PRESSURE: 49515500 379.492 -84.1305 -262.181 -84.1305 -417.2 -0.48083 -262.181 -0.48083 112.94 GPRESSURE: 49515500 401.177 -128.612 -180.184 -102.796 -425.893 -38.365 -141.79 40.1935 178.752 PRESSAVG: 49515500 -26.1049 -13.7377 -23.9428 -13.7377 46.6787 -8.99674 -23.9428 -8.99674 16.9648 GPRESSAVG: 49515500 -26.5207 -12.9714 -23.9284 -13.2294 44.696 -8.77328 -20.9898 -9.37927 17.9129 TIMING: 49515500 CPU: 74654.1, 0.00880378/step Wall: 74654.1, 0.00880378/step, 1.18484 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49515500 1801.1651 10394.8678 6813.4820 98.5393 -68015.2254 -516.9749 0.0000 0.0000 21928.5226 -27495.6235 309.8830 -49424.1461 -27320.4351 309.5581 25.0773 51.3453 309898.4934 12.5129 12.0294 LDB: ============= START OF LOAD BALANCING ============== 74657.8 LDB: ============== END OF LOAD BALANCING =============== 74657.8 LDB: =============== DONE WITH MIGRATION ================ 74657.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74658.2 LDB: Largest compute 280 load 0.043398 is 14.4% of average load 0.301667 LDB: Average compute 0.011391 is 3.8% of average load 0.301667 LDB: TIME 74658.2 LOAD: AVG 0.301667 MAX 0.323992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74658.2 LOAD: AVG 0.301667 MAX 0.323992 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74658.2 LOAD: AVG 0.301667 MAX 0.319456 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74658.2 LDB: =============== DONE WITH MIGRATION ================ 74658.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49516000 -135.461 86.1674 170.892 86.1674 356.146 247.573 170.892 247.573 364.806 GPRESSURE: 49516000 -165.513 119.109 328.069 -101.91 427.729 184.348 281.359 104.166 399.702 PRESSAVG: 49516000 -88.0884 -43.5405 -48.5493 -43.5405 25.7498 18.7341 -48.5493 18.7341 50.7366 GPRESSAVG: 49516000 -88.8896 -44.0055 -50.5259 -45.407 27.0689 20.6481 -47.5326 17.1964 51.0173 TIMING: 49516000 CPU: 74658.5, 0.00889145/step Wall: 74658.5, 0.00889145/step, 1.19541 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49516000 1825.8972 10410.2791 6818.6785 84.6419 -67676.2810 -613.0672 0.0000 0.0000 21997.5448 -27152.3068 310.8584 -49149.8515 -26989.2403 310.6408 195.1634 220.6393 310888.2501 -3.8674 -3.6011 PRESSURE: 49516500 333.607 -441.069 17.9683 -441.069 -131.673 -367.577 17.9683 -367.577 -287.508 GPRESSURE: 49516500 313.594 -374.79 -209.47 -173.255 -141.764 -496.284 -52.1368 -288.826 -204.523 PRESSAVG: 49516500 -18.4095 -1.697 74.3326 -1.697 -8.14237 -76.1687 74.3326 -76.1687 20.6819 GPRESSAVG: 49516500 -18.4342 -3.74826 72.5613 -2.89056 -8.21452 -78.8651 74.9518 -75.1074 19.5507 TIMING: 49516500 CPU: 74662.9, 0.00883306/step Wall: 74662.9, 0.00883306/step, 1.18633 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49516500 1907.1144 10240.3873 6806.6707 83.1609 -68079.4643 -380.1450 0.0000 0.0000 21966.7798 -27455.4962 310.4237 -49422.2759 -27289.0931 310.1137 -28.5247 -10.8979 311128.9344 -1.9566 -2.3660 PRESSURE: 49517000 -734.021 -275.413 -128.184 -275.413 -355.618 176.922 -128.184 176.922 -524.712 GPRESSURE: 49517000 -662.64 -195.359 -27.6854 -213.702 -388.977 92.8743 -308.28 251.535 -507.574 PRESSAVG: 49517000 -4.15243 -41.2877 -35.216 -41.2877 -5.80083 -42.516 -35.216 -42.516 -7.01444 GPRESSAVG: 49517000 -2.69796 -39.6502 -34.5732 -39.9107 -6.05016 -40.686 -35.4869 -40.4587 -8.03774 TIMING: 49517000 CPU: 74667.3, 0.00880614/step Wall: 74667.3, 0.00880614/step, 1.18149 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49517000 1925.7333 10397.1783 6904.1302 86.4321 -67748.2530 -716.1498 0.0000 0.0000 21922.7759 -27228.1529 309.8018 -49150.9288 -27052.3135 310.1054 -538.1168 -519.7303 311247.8576 -5.6559 -5.5953 LDB: ============= START OF LOAD BALANCING ============== 74671.9 LDB: ============== END OF LOAD BALANCING =============== 74671.9 LDB: =============== DONE WITH MIGRATION ================ 74671.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74672.3 LDB: Largest compute 2534 load 0.039744 is 13.2% of average load 0.300892 LDB: Average compute 0.011398 is 3.8% of average load 0.300892 LDB: TIME 74672.3 LOAD: AVG 0.300892 MAX 0.322452 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74672.3 LOAD: AVG 0.300892 MAX 0.322452 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74672.3 LOAD: AVG 0.300892 MAX 0.317739 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74672.3 LDB: =============== DONE WITH MIGRATION ================ 74672.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49517500 -607.607 -3.86379 -256.599 -3.86379 -45.9359 -237.904 -256.599 -237.904 -70.8166 GPRESSURE: 49517500 -599.081 72.849 -253.025 -56.4437 42.0391 -450.411 -291.155 -20.4322 -67.3033 PRESSAVG: 49517500 -46.1085 -67.511 -46.3782 -67.511 64.9785 -47.5392 -46.3782 -47.5392 -7.70998 GPRESSAVG: 49517500 -46.3971 -66.9428 -45.3364 -66.7013 63.9468 -48.2924 -47.7748 -48.7521 -6.5408 TIMING: 49517500 CPU: 74671.8, 0.00887026/step Wall: 74671.8, 0.00887026/step, 1.18886 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49517500 1847.4191 10331.8788 6756.9630 91.7218 -67626.6639 -912.7555 0.0000 0.0000 22185.6501 -27325.7866 313.5166 -49511.4367 -27148.7781 310.5058 -241.4533 -208.1152 310812.1866 3.7200 3.6697 PRESSURE: 49518000 803.343 19.3566 -61.3172 19.3566 244.861 -113.318 -61.3172 -113.318 -340.863 GPRESSURE: 49518000 796.734 152.271 -178.703 100.668 331.745 31.5496 -20.5273 74.8505 -383.728 PRESSAVG: 49518000 -50.9651 -87.5225 -34.4231 -87.5225 21.7162 -80.0917 -34.4231 -80.0917 -9.81913 GPRESSAVG: 49518000 -50.0473 -86.7066 -34.937 -88.7173 21.7057 -80.2696 -35.2924 -81.8984 -9.69747 TIMING: 49518000 CPU: 74676.2, 0.0087769/step Wall: 74676.2, 0.0087769/step, 1.17513 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49518000 1866.2093 10235.2858 6803.5879 77.0228 -67877.5010 -543.8313 0.0000 0.0000 22204.8993 -27234.3273 313.7886 -49439.2266 -27055.2971 309.7612 235.7803 248.2504 311417.2792 -13.0227 -12.6797 PRESSURE: 49518500 -139.33 -77.8869 -375.692 -77.8869 -406.865 -65.9984 -375.692 -65.9984 -712.013 GPRESSURE: 49518500 -50.8359 -171.515 -314.625 -28.9016 -490.744 -90.1287 -386.331 -77.9283 -672.336 PRESSAVG: 49518500 -57.8872 41.2207 26.2366 41.2207 73.158 -77.5709 26.2366 -77.5709 -25.6161 GPRESSAVG: 49518500 -59.0598 38.2338 27.7011 42.166 70.7483 -76.8739 25.718 -75.2225 -24.9616 TIMING: 49518500 CPU: 74680.6, 0.00882967/step Wall: 74680.6, 0.00882967/step, 1.18097 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49518500 1852.3841 10255.2839 6893.5551 83.1611 -67795.7909 -673.2696 0.0000 0.0000 21970.6644 -27414.0120 310.4786 -49384.6764 -27229.5721 309.8995 -419.4028 -404.6387 311708.1161 -3.4485 -4.4244 LDB: ============= START OF LOAD BALANCING ============== 74686.1 LDB: ============== END OF LOAD BALANCING =============== 74686.1 LDB: =============== DONE WITH MIGRATION ================ 74686.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74686.4 LDB: Largest compute 2559 load 0.040403 is 13.5% of average load 0.298850 LDB: Average compute 0.011346 is 3.8% of average load 0.298850 LDB: TIME 74686.4 LOAD: AVG 0.29885 MAX 0.322401 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74686.4 LOAD: AVG 0.29885 MAX 0.322401 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74686.4 LOAD: AVG 0.29885 MAX 0.316428 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74686.4 LDB: =============== DONE WITH MIGRATION ================ 74686.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49519000 77.1378 -325.947 72.9815 -325.947 -300.214 -153.993 72.9815 -153.993 311.499 GPRESSURE: 49519000 -5.56493 -266.403 84.7314 -235.213 -289.66 -66.7951 213.344 -391.35 418.904 PRESSAVG: 49519000 -4.11209 -49.1561 -40.0015 -49.1561 23.4042 -41.6201 -40.0015 -41.6201 -12.8553 GPRESSAVG: 49519000 -3.76562 -48.4804 -42.1187 -48.915 22.9956 -40.9305 -38.5062 -43.5087 -13.6072 TIMING: 49519000 CPU: 74685, 0.00890105/step Wall: 74685, 0.00890105/step, 1.18928 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49519000 1897.7480 10264.8956 6831.7179 79.4983 -67993.7092 -497.3540 0.0000 0.0000 21781.7313 -27635.4721 307.8086 -49417.2033 -27465.5354 309.0589 29.4742 41.2265 310530.6851 2.1456 1.8743 PRESSURE: 49519500 -79.9898 105.417 -341.208 105.417 -200.67 236.329 -341.208 236.329 -293.198 GPRESSURE: 49519500 -327.708 135.678 -336.079 -14.3771 -98.8718 388.781 -64.9495 57.845 -131.868 PRESSAVG: 49519500 -65.6181 38.5354 -15.5345 38.5354 71.9735 -1.80126 -15.5345 -1.80126 12.4152 GPRESSAVG: 49519500 -67.2598 36.7759 -15.8872 35.7119 71.0859 -2.67582 -15.6253 -2.29912 13.4856 TIMING: 49519500 CPU: 74689.4, 0.00882716/step Wall: 74689.4, 0.00882715/step, 1.17818 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49519500 1844.9419 10280.6737 6856.3792 84.9481 -67895.6805 -675.9728 0.0000 0.0000 22012.7787 -27491.9317 311.0737 -49504.7104 -27328.0738 308.1615 -191.2857 -186.1491 310165.8662 6.2569 5.7706 WRITING COORDINATES TO DCD FILE AT STEP 49520000 WRITING COORDINATES TO RESTART FILE AT STEP 49520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49520000 -833.511 -235.429 178.852 -235.429 -178.863 86.6344 178.852 86.6344 -367.779 GPRESSURE: 49520000 -770.907 -115.851 264.179 -335.049 -191.53 2.94031 108.875 255.484 -347.287 PRESSAVG: 49520000 -5.16299 2.69205 7.02754 2.69205 96.0426 -26.0327 7.02754 -26.0327 19.7913 GPRESSAVG: 49520000 -4.36522 3.62628 7.12326 3.07334 96.0644 -26.4708 6.84671 -25.357 18.2716 TIMING: 49520000 CPU: 74693.8, 0.00880462/step Wall: 74693.8, 0.00880462/step, 1.17395 hours remaining, 3769.523438 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: 49520000 1812.5795 10372.9164 6903.9802 71.5606 -67685.8569 -828.1420 0.0000 0.0000 21787.2475 -27565.7147 307.8866 -49352.9621 -27401.6721 309.2343 -460.0510 -436.5746 311477.5715 36.8903 36.6569 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49520000 PRESSURE: 49520500 316.788 335.725 -126.152 335.725 -50.9308 -153.609 -126.152 -153.609 646.753 GPRESSURE: 49520500 214.024 362.366 -39.7138 149.362 59.5101 -230.422 10.3683 -163.202 692.254 PRESSAVG: 49520500 -34.5214 -15.6336 20.7473 -15.6336 2.59976 -42.4332 20.7473 -42.4332 -7.31911 GPRESSAVG: 49520500 -37.7407 -15.0406 21.5348 -14.8495 2.22221 -42.0865 20.942 -41.88 -5.61095 TIMING: 49520500 CPU: 74698.2, 0.00877677/step Wall: 74698.2, 0.00877677/step, 1.16902 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49520500 1871.7239 10397.4468 6897.9138 77.6536 -67876.2033 -462.5343 0.0000 0.0000 21667.5657 -27426.4338 306.1953 -49093.9995 -27268.1278 308.8148 304.2033 321.9296 311145.4891 -13.0802 -13.7098 LDB: ============= START OF LOAD BALANCING ============== 74700.2 LDB: ============== END OF LOAD BALANCING =============== 74700.2 LDB: =============== DONE WITH MIGRATION ================ 74700.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74700.5 LDB: Largest compute 280 load 0.040370 is 13.5% of average load 0.299985 LDB: Average compute 0.011348 is 3.8% of average load 0.299985 LDB: TIME 74700.5 LOAD: AVG 0.299985 MAX 0.321613 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74700.5 LOAD: AVG 0.299985 MAX 0.321613 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74700.5 LOAD: AVG 0.299985 MAX 0.316994 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74700.5 LDB: =============== DONE WITH MIGRATION ================ 74700.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49521000 182.991 6.24791 -92.1009 6.24791 -39.6321 323.112 -92.1009 323.112 182.855 GPRESSURE: 49521000 180.183 75.4164 60.7813 -14.2607 29.8781 421.212 -121.669 287.249 234.433 PRESSAVG: 49521000 -17.835 -4.85259 -11.0763 -4.85259 -17.2692 -71.1034 -11.0763 -71.1034 13.9651 GPRESSAVG: 49521000 -19.874 -5.39498 -10.0818 -4.45224 -15.4341 -70.1528 -10.7824 -70.1967 13.8348 TIMING: 49521000 CPU: 74702.6, 0.00880604/step Wall: 74702.6, 0.00880604/step, 1.17169 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49521000 1823.7547 10390.3281 6883.0877 84.7904 -67807.3554 -749.6595 0.0000 0.0000 21880.3466 -27494.7073 309.2022 -49375.0539 -27333.4569 309.3364 108.7382 148.1647 310571.3257 -7.0464 -7.1578 PRESSURE: 49521500 -89.2618 23.7858 -193.745 23.7858 -220.487 -28.6063 -193.745 -28.6063 -302.445 GPRESSURE: 49521500 1.32881 -17.4067 -110.105 133.51 -176.648 87.878 -162.438 127.552 -314.483 PRESSAVG: 49521500 70.1283 42.1515 -90.6061 42.1515 -39.3143 -89.3432 -90.6061 -89.3432 -24.0387 GPRESSAVG: 49521500 71.4464 42.2084 -90.6414 43.2433 -40.6867 -91.0577 -87.8113 -88.697 -23.1739 TIMING: 49521500 CPU: 74707, 0.00881696/step Wall: 74707, 0.00881695/step, 1.17192 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49521500 1837.2830 10348.4254 6880.9477 80.9315 -67833.8951 -687.8207 0.0000 0.0000 21893.3096 -27480.8187 309.3854 -49374.1283 -27300.9180 308.6432 -204.0649 -163.2672 310613.6377 2.2585 2.5286 PRESSURE: 49522000 344.38 269.233 52.6512 269.233 316.1 316.125 52.6512 316.125 607.947 GPRESSURE: 49522000 328.135 183.503 43.6396 250.607 169.403 460.065 152.734 290.341 865.095 PRESSAVG: 49522000 -24.7811 -14.7553 32.1496 -14.7553 13.1407 -65.9254 32.1496 -65.9254 -13.3338 GPRESSAVG: 49522000 -27.9993 -14.6784 32.783 -13.8202 14.082 -63.8462 30.9267 -66.4017 -14.5743 TIMING: 49522000 CPU: 74711.4, 0.00878411/step Wall: 74711.4, 0.00878411/step, 1.16634 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49522000 1878.9843 10427.7175 6819.1516 92.6613 -67928.9636 -573.5350 0.0000 0.0000 21867.1381 -27416.8457 309.0156 -49283.9838 -27244.0642 309.2750 422.8091 454.2111 311054.7817 -8.3247 -9.4972 LDB: ============= START OF LOAD BALANCING ============== 74714.3 LDB: ============== END OF LOAD BALANCING =============== 74714.3 LDB: =============== DONE WITH MIGRATION ================ 74714.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74714.6 LDB: Largest compute 280 load 0.039044 is 13.0% of average load 0.300402 LDB: Average compute 0.011382 is 3.8% of average load 0.300402 LDB: TIME 74714.6 LOAD: AVG 0.300402 MAX 0.325269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74714.6 LOAD: AVG 0.300402 MAX 0.325269 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74714.6 LOAD: AVG 0.300402 MAX 0.318181 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74714.6 LDB: =============== DONE WITH MIGRATION ================ 74714.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49522500 211.555 148.444 -223.225 148.444 -361.383 -288.516 -223.225 -288.516 234.031 GPRESSURE: 49522500 200.3 27.9156 -138.241 55.309 -347.578 -241.111 -195.748 -365.259 303.97 PRESSAVG: 49522500 25.6414 63.4095 17.4899 63.4095 15.7552 -38.3823 17.4899 -38.3823 -12.508 GPRESSAVG: 49522500 27.202 64.5354 16.5412 63.965 15.9949 -40.6781 16.1738 -37.5466 -11.3462 TIMING: 49522500 CPU: 74715.9, 0.00884581/step Wall: 74715.9, 0.00884581/step, 1.1733 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49522500 1885.1883 10279.7685 6930.7331 76.3739 -67919.3071 -641.3399 0.0000 0.0000 21766.1957 -27622.3874 307.5891 -49388.5831 -27458.0926 308.7460 28.0677 52.2311 309552.8996 9.6295 10.6169 PRESSURE: 49523000 -85.5941 -153.543 -119.563 -153.543 -20.9578 -178.725 -119.563 -178.725 -431.581 GPRESSURE: 49523000 -35.3994 56.6862 45.224 -45.6547 9.30606 -173.789 -136.334 -181.971 -392.673 PRESSAVG: 49523000 5.82241 47.8285 -17.3635 47.8285 -27.9451 -27.908 -17.3635 -27.908 10.2093 GPRESSAVG: 49523000 6.23602 45.0433 -15.8841 49.3205 -26.9324 -28.2326 -17.4779 -28.715 10.8568 TIMING: 49523000 CPU: 74720.3, 0.00877592/step Wall: 74720.3, 0.00877592/step, 1.16281 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49523000 1854.9765 10404.5253 6836.6736 80.2327 -67803.3776 -632.9361 0.0000 0.0000 21816.6042 -27443.3014 308.3014 -49259.9056 -27270.9886 309.5363 -179.3776 -139.5888 311006.7897 -3.9711 -3.2799 PRESSURE: 49523500 -810.256 -283.392 -446.548 -283.392 -825.872 -280.867 -446.548 -280.867 -400.9 GPRESSURE: 49523500 -739.117 -106.016 -496.397 -195.889 -789.369 -341.261 -515.561 -204.854 -387.583 PRESSAVG: 49523500 8.49338 20.9172 28.6411 20.9172 -51.5341 -34.9609 28.6411 -34.9609 -9.57367 GPRESSAVG: 49523500 9.04098 24.3664 28.0728 20.7874 -52.1817 -35.6536 28.1645 -34.1325 -9.33711 TIMING: 49523500 CPU: 74724.7, 0.0088148/step Wall: 74724.7, 0.0088148/step, 1.16674 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49523500 1854.7742 10324.1039 6773.7137 83.5093 -67696.4726 -738.4754 0.0000 0.0000 21744.1010 -27654.7459 307.2769 -49398.8469 -27484.3145 308.7308 -679.0093 -638.6896 310980.2666 -17.5381 -17.4926 LDB: ============= START OF LOAD BALANCING ============== 74728.4 LDB: ============== END OF LOAD BALANCING =============== 74728.4 LDB: =============== DONE WITH MIGRATION ================ 74728.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74728.7 LDB: Largest compute 111 load 0.038639 is 12.8% of average load 0.300898 LDB: Average compute 0.011378 is 3.8% of average load 0.300898 LDB: TIME 74728.7 LOAD: AVG 0.300898 MAX 0.3256 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74728.7 LOAD: AVG 0.300898 MAX 0.3256 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74728.7 LOAD: AVG 0.300898 MAX 0.318731 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74728.7 LDB: =============== DONE WITH MIGRATION ================ 74728.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49524000 6.66782 151.396 162.218 151.396 317.813 -339.265 162.218 -339.265 -292.646 GPRESSURE: 49524000 69.2844 30.8122 154.422 94.7937 306.786 -434.447 149.556 -92.4994 -259.792 PRESSAVG: 49524000 -4.11346 28.736 -14.3478 28.736 47.3463 -21.8711 -14.3478 -21.8711 -8.94731 GPRESSAVG: 49524000 -4.46932 27.5257 -13.3281 26.956 47.2562 -21.4541 -14.7446 -18.605 -8.66845 TIMING: 49524000 CPU: 74729.1, 0.00887677/step Wall: 74729.1, 0.00887677/step, 1.17371 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49524000 1828.8587 10420.5847 6805.5460 72.6810 -67685.8191 -660.0960 0.0000 0.0000 21818.8677 -27399.3770 308.3334 -49218.2447 -27230.4568 308.8921 10.6118 38.7595 310527.7372 11.4285 11.3728 PRESSURE: 49524500 -292.289 -2.36709 56.1072 -2.36709 -499.495 -535.416 56.1072 -535.416 -377.543 GPRESSURE: 49524500 -410.427 -169.449 77.3845 37.6967 -386.488 -679.019 -28.2054 -332.794 -354.202 PRESSAVG: 49524500 -60.4866 -22.4608 -1.93174 -22.4608 31.9523 -66.9488 -1.93174 -66.9488 -31.8993 GPRESSAVG: 49524500 -61.9443 -22.1484 -3.75714 -20.9867 32.4318 -67.8607 -2.63029 -67.1398 -31.3335 TIMING: 49524500 CPU: 74733.5, 0.00879171/step Wall: 74733.5, 0.00879171/step, 1.16124 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49524500 1846.5126 10395.1978 6852.2675 69.7185 -67642.7910 -892.5083 0.0000 0.0000 21813.3004 -27558.3024 308.2548 -49371.6028 -27382.1106 309.3910 -389.7759 -383.7056 311087.3536 -20.1445 -20.2820 WRITING COORDINATES TO DCD FILE AT STEP 49525000 WRITING COORDINATES TO RESTART FILE AT STEP 49525000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49525000 102.92 200.409 15.3705 200.409 -43.268 212.724 15.3705 212.724 -439.384 GPRESSURE: 49525000 101.532 191.659 38.2141 136.218 -86.2393 418.566 -19.9108 -44.5149 -432.799 PRESSAVG: 49525000 -33.4413 -6.75015 -36.8191 -6.75015 81.8457 41.5992 -36.8191 41.5992 18.9896 GPRESSAVG: 49525000 -34.0137 -7.09589 -35.1067 -10.1831 81.6747 42.5477 -34.4722 42.3561 18.3571 TIMING: 49525000 CPU: 74738, 0.00901659/step Wall: 74738, 0.00901659/step, 1.18969 hours remaining, 3769.523438 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: 49525000 1886.2075 10354.2559 6900.5485 75.0864 -67679.8039 -738.2711 0.0000 0.0000 21886.5685 -27315.4081 309.2902 -49201.9766 -27140.8288 310.4294 -126.5774 -139.1685 311281.9872 22.4647 22.0060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49525000 WRITING VELOCITIES TO RESTART FILE AT STEP 49525000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 74742.6 LDB: ============== END OF LOAD BALANCING =============== 74742.6 LDB: =============== DONE WITH MIGRATION ================ 74742.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74742.9 LDB: Largest compute 280 load 0.040245 is 13.4% of average load 0.300465 LDB: Average compute 0.011384 is 3.8% of average load 0.300465 LDB: TIME 74742.9 LOAD: AVG 0.300465 MAX 0.324119 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74742.9 LOAD: AVG 0.300465 MAX 0.324119 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74742.9 LOAD: AVG 0.300465 MAX 0.317363 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74742.9 LDB: =============== DONE WITH MIGRATION ================ 74742.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49525500 -164.306 131.576 -332.67 131.576 312.398 -179.457 -332.67 -179.457 -207.919 GPRESSURE: 49525500 -317.332 138.542 -218.422 374.56 374.375 -133.087 -249.705 -121.268 -115.095 PRESSAVG: 49525500 -8.57288 34.7789 29.9626 34.7789 -37.4391 -2.84282 29.9626 -2.84282 6.13982 GPRESSAVG: 49525500 -7.99082 32.0384 29.5732 36.8244 -36.5822 -2.71732 29.7564 -3.48714 5.89637 TIMING: 49525500 CPU: 74742.4, 0.00882486/step Wall: 74742.4, 0.00882486/step, 1.16317 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49525500 1928.2483 10426.4175 6851.0773 88.7129 -67749.5184 -656.2501 0.0000 0.0000 21950.3403 -27160.9722 310.1913 -49111.3125 -26992.8209 310.6098 -19.9421 -19.3506 312255.6325 -13.2907 -12.8922 PRESSURE: 49526000 -270.226 154.758 -38.1851 154.758 55.9389 -27.6076 -38.1851 -27.6076 -109.299 GPRESSURE: 49526000 -313.059 153.311 -156.724 398.175 83.8679 -155.656 38.2821 78.6787 -67.3331 PRESSAVG: 49526000 -36.8925 18.3509 33.6687 18.3509 35.697 11.9649 33.6687 11.9649 -26.5847 GPRESSAVG: 49526000 -34.2956 19.3696 34.2421 17.6786 35.7216 15.1478 36.2796 12.2014 -27.9621 TIMING: 49526000 CPU: 74746.8, 0.00880159/step Wall: 74746.8, 0.00880159/step, 1.15888 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49526000 1925.8744 10360.1808 6841.3044 70.3690 -67742.3387 -679.8263 0.0000 0.0000 21738.7894 -27485.6471 307.2018 -49224.4366 -27322.4342 309.7886 -107.8623 -98.8415 309308.8891 -9.2601 -8.8454 PRESSURE: 49526500 125.505 -20.4247 -262.702 -20.4247 -246.073 36.5373 -262.702 36.5373 -832.348 GPRESSURE: 49526500 53.1669 -60.9811 -348.952 143.323 -265.328 95.2364 -21.8473 76.4029 -758.847 PRESSAVG: 49526500 17.1352 -0.677961 -13.1796 -0.677961 -36.3577 -36.2648 -13.1796 -36.2648 -3.71483 GPRESSAVG: 49526500 16.714 -0.751859 -13.2224 -1.35607 -35.9193 -35.3758 -14.6984 -36.5589 -5.63677 TIMING: 49526500 CPU: 74751.3, 0.0089749/step Wall: 74751.3, 0.0089749/step, 1.18045 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49526500 1826.4758 10398.8130 6868.7912 83.6516 -67531.1034 -927.1002 0.0000 0.0000 22044.6673 -27235.8047 311.5243 -49280.4720 -27056.4520 310.1447 -317.6385 -323.6693 311112.8631 -7.6458 -8.2807 LDB: ============= START OF LOAD BALANCING ============== 74756.8 LDB: ============== END OF LOAD BALANCING =============== 74756.8 LDB: =============== DONE WITH MIGRATION ================ 74756.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74757.2 LDB: Largest compute 280 load 0.040354 is 13.5% of average load 0.299812 LDB: Average compute 0.011339 is 3.8% of average load 0.299812 LDB: TIME 74757.2 LOAD: AVG 0.299812 MAX 0.326383 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74757.2 LOAD: AVG 0.299812 MAX 0.326383 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74757.2 LOAD: AVG 0.299812 MAX 0.317786 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74757.2 LDB: =============== DONE WITH MIGRATION ================ 74757.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49527000 -122.526 29.6984 -159.582 29.6984 -298.765 -156.351 -159.582 -156.351 382.282 GPRESSURE: 49527000 -86.4232 54.5271 -157.627 -16.7455 -104.175 -149.306 -186.41 -79.6105 237.595 PRESSAVG: 49527000 22.9387 26.5139 55.3716 26.5139 -62.8517 -73.4591 55.3716 -73.4591 -34.4724 GPRESSAVG: 49527000 24.41 26.3299 56.0074 26.813 -64.9665 -75.2966 56.365 -72.9385 -33.8054 TIMING: 49527000 CPU: 74755.8, 0.00891653/step Wall: 74755.8, 0.00891654/step, 1.17153 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49527000 1835.6461 10387.3131 6902.8076 83.5035 -67837.2440 -558.1778 0.0000 0.0000 22104.2915 -27081.8601 312.3669 -49186.1516 -26906.3444 310.5960 -13.0033 15.6657 311307.6156 -24.7951 -24.7873 PRESSURE: 49527500 -74.9615 217.367 -195.305 217.367 496.97 202.46 -195.305 202.46 735.543 GPRESSURE: 49527500 -0.0279552 83.7687 -244.452 203.35 433.79 13.8049 -322.106 330.654 773.804 PRESSAVG: 49527500 47.7348 13.5716 -5.03031 13.5716 -43.8623 57.638 -5.03031 57.638 34.6489 GPRESSAVG: 49527500 48.5671 13.8075 -5.73399 13.9266 -43.1288 55.708 -4.49925 55.3727 34.8096 TIMING: 49527500 CPU: 74760.2, 0.00884887/step Wall: 74760.2, 0.00884887/step, 1.16141 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49527500 1870.3273 10507.5211 6859.9308 81.8720 -67788.1313 -466.1618 0.0000 0.0000 21792.7654 -27141.8766 307.9646 -48934.6420 -26984.3023 311.6948 385.8504 402.5219 311512.1507 12.8405 13.4160 PRESSURE: 49528000 -584.991 239.88 35.5772 239.88 -146.158 -315.555 35.5772 -315.555 -240.916 GPRESSURE: 49528000 -451.238 288.67 31.3348 159.109 -198.751 -297.558 -131.11 -257.979 -302.868 PRESSAVG: 49528000 58.757 58.9532 -9.51838 58.9532 -83.1834 -9.49103 -9.51838 -9.49103 -28.1062 GPRESSAVG: 49528000 57.9785 58.0634 -9.1266 59.7397 -82.455 -10.3972 -9.17025 -9.94104 -26.8847 TIMING: 49528000 CPU: 74764.7, 0.00897622/step Wall: 74764.7, 0.00897622/step, 1.17688 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49528000 1846.2805 10359.6127 6856.6651 85.6655 -67441.8066 -847.6901 0.0000 0.0000 21906.2592 -27235.0137 309.5684 -49141.2729 -27056.8201 310.1605 -324.0213 -317.6190 311418.4615 -17.5109 -17.1204 PRESSURE: 49528500 0.603912 11.0555 69.2816 11.0555 42.69 -268.442 69.2816 -268.442 173.761 GPRESSURE: 49528500 167.246 185.303 11.2876 -103.962 -137.239 -212.245 -16.2428 -322.016 190.394 PRESSAVG: 49528500 72.8194 -30.0018 48.5788 -30.0018 -43.6368 -35.5849 48.5788 -35.5849 -36.3685 GPRESSAVG: 49528500 74.5312 -31.1286 49.1115 -30.7238 -43.9459 -36.7753 47.919 -36.4921 -36.178 TIMING: 49528500 CPU: 74769.2, 0.00901378/step Wall: 74769.2, 0.00901378/step, 1.18056 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49528500 1895.9820 10387.5839 6878.7550 79.3950 -67505.8125 -783.3148 0.0000 0.0000 21933.9989 -27113.4124 309.9604 -49047.4113 -26947.9199 311.6760 72.3517 73.4670 310761.2738 -2.3953 -1.8642 LDB: ============= START OF LOAD BALANCING ============== 74771.1 LDB: ============== END OF LOAD BALANCING =============== 74771.1 LDB: =============== DONE WITH MIGRATION ================ 74771.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74771.5 LDB: Largest compute 124 load 0.038457 is 12.8% of average load 0.300684 LDB: Average compute 0.011372 is 3.8% of average load 0.300684 LDB: TIME 74771.5 LOAD: AVG 0.300684 MAX 0.323017 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74771.5 LOAD: AVG 0.300684 MAX 0.323017 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74771.5 LOAD: AVG 0.300684 MAX 0.318484 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74771.5 LDB: =============== DONE WITH MIGRATION ================ 74771.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49529000 214.023 -95.9035 42.1549 -95.9035 171.287 -221.742 42.1549 -221.742 -72.9989 GPRESSURE: 49529000 266.849 -336.531 222.629 81.4877 134.174 -162.95 -119.84 -250.414 -98.3955 PRESSAVG: 49529000 39.3143 -9.82419 16.0528 -9.82419 -36.0846 -5.82889 16.0528 -5.82889 3.62545 GPRESSAVG: 49529000 39.3452 -12.0073 16.6353 -8.3191 -33.3591 -4.70522 16.1259 -6.09311 4.05867 TIMING: 49529000 CPU: 74773.6, 0.00888252/step Wall: 74773.6, 0.00888252/step, 1.16213 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49529000 1895.3571 10263.8692 6853.2359 86.9560 -67977.2263 -439.9621 0.0000 0.0000 21975.8876 -27341.8825 310.5524 -49317.7701 -27170.7311 309.7843 104.1034 100.8758 310380.2707 2.2851 3.3483 PRESSURE: 49529500 408.955 -212.631 -107.542 -212.631 -116.877 -327.749 -107.542 -327.749 323.777 GPRESSURE: 49529500 438.829 -250.646 -35.8519 -264.511 -75.4147 -212.279 -46.0188 -107.971 280.522 PRESSAVG: 49529500 14.414 -33.9756 6.97943 -33.9756 -32.5459 25.947 6.97943 25.947 -2.33625 GPRESSAVG: 49529500 13.8424 -31.8886 5.70916 -36.2282 -34.0113 24.0071 8.72231 27.021 -2.11872 TIMING: 49529500 CPU: 74778.1, 0.00888677/step Wall: 74778.1, 0.00888677/step, 1.16145 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49529500 1810.1284 10392.9865 6902.6045 85.5339 -67783.3324 -588.6325 0.0000 0.0000 21901.4387 -27279.2729 309.5003 -49180.7116 -27100.1697 309.3798 205.2850 214.6453 310659.1895 -6.8227 -7.4292 WRITING COORDINATES TO DCD FILE AT STEP 49530000 WRITING COORDINATES TO RESTART FILE AT STEP 49530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49530000 -70.6507 113.22 726.185 113.22 61.2695 -296.588 726.185 -296.588 450.497 GPRESSURE: 49530000 97.9366 178.736 661.664 28.1495 -27.3738 -303.641 834.889 -255.902 508.486 PRESSAVG: 49530000 -10.5371 -35.6753 13.3148 -35.6753 23.8155 -28.2601 13.3148 -28.2601 9.33261 GPRESSAVG: 49530000 -12.7358 -32.7505 13.7807 -37.9685 25.185 -26.7184 12.3474 -29.6348 9.17265 TIMING: 49530000 CPU: 74782.5, 0.0089676/step Wall: 74782.5, 0.0089676/step, 1.17077 hours remaining, 3769.523438 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: 49530000 1835.2308 10426.5448 6846.0260 98.3399 -67657.1147 -518.6469 0.0000 0.0000 21922.3948 -27047.2253 309.7964 -48969.6201 -26876.6798 310.8399 147.0388 193.0164 311599.7328 7.5370 7.2073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49530000 LDB: ============= START OF LOAD BALANCING ============== 74785.4 LDB: ============== END OF LOAD BALANCING =============== 74785.4 LDB: =============== DONE WITH MIGRATION ================ 74785.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74785.8 LDB: Largest compute 280 load 0.040874 is 13.6% of average load 0.300738 LDB: Average compute 0.011384 is 3.8% of average load 0.300738 LDB: TIME 74785.8 LOAD: AVG 0.300738 MAX 0.326229 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74785.8 LOAD: AVG 0.300738 MAX 0.326229 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74785.8 LOAD: AVG 0.300738 MAX 0.318257 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74785.8 LDB: =============== DONE WITH MIGRATION ================ 74785.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49530500 28.3487 -2.07134 -426.061 -2.07134 841.666 -107.699 -426.061 -107.699 193.868 GPRESSURE: 49530500 -2.18456 42.9237 -348.736 -152.756 887.24 -249.997 -239.448 54.5758 232.824 PRESSAVG: 49530500 -22.5115 46.8958 19.2954 46.8958 19.1791 -7.20215 19.2954 -7.20215 5.76015 GPRESSAVG: 49530500 -22.8656 45.9745 18.6802 49.4575 20.6839 -9.33102 19.7914 -7.75311 5.54036 TIMING: 49530500 CPU: 74787, 0.00896175/step Wall: 74787, 0.00896175/step, 1.16876 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49530500 1879.1670 10416.3342 6850.8105 87.7400 -67700.6445 -629.4034 0.0000 0.0000 22005.6279 -27090.3682 310.9726 -49095.9962 -26915.8775 311.6023 354.6276 372.6263 311221.2698 0.8092 1.1195 PRESSURE: 49531000 -330.746 54.6366 46.8051 54.6366 -159.455 -107.602 46.8051 -107.602 -333.043 GPRESSURE: 49531000 -254.405 -14.5365 188.036 1.13206 -130.618 -150.027 38.4224 -7.46178 -407.686 PRESSAVG: 49531000 -22.7665 -5.34113 -20.2906 -5.34113 -18.8517 67.4072 -20.2906 67.4072 -3.80313 GPRESSAVG: 49531000 -21.744 -3.22875 -20.7813 -8.78253 -20.4818 70.4856 -19.5115 67.3525 -2.81499 TIMING: 49531000 CPU: 74791.5, 0.00894893/step Wall: 74791.5, 0.00894893/step, 1.16585 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49531000 1928.0255 10389.7469 6871.8036 78.3425 -67659.8032 -666.4189 0.0000 0.0000 21937.4688 -27120.8349 310.0094 -49058.3036 -26945.7453 311.4171 -274.4148 -264.2364 311300.6774 -15.1404 -15.0136 PRESSURE: 49531500 -83.4966 187.509 122.065 187.509 -189.954 304.536 122.065 304.536 353.912 GPRESSURE: 49531500 -63.0949 140.278 145.576 112.479 -187.367 406.182 -9.23874 55.3631 370.192 PRESSAVG: 49531500 -12.6954 -63.461 -6.29663 -63.461 41.4968 80.6099 -6.29663 80.6099 -5.47862 GPRESSAVG: 49531500 -12.084 -64.1923 -10.0202 -62.1298 41.2223 80.965 -6.55997 78.6107 -4.66741 TIMING: 49531500 CPU: 74796, 0.0089161/step Wall: 74796, 0.0089161/step, 1.16033 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49531500 1883.1707 10447.2830 6909.0728 86.7470 -67934.5326 -642.8123 0.0000 0.0000 22079.3501 -27171.7213 312.0144 -49251.0714 -27000.0533 310.7537 26.8203 39.9101 310900.1371 7.7742 8.1570 LDB: ============= START OF LOAD BALANCING ============== 74799.7 LDB: ============== END OF LOAD BALANCING =============== 74799.7 LDB: =============== DONE WITH MIGRATION ================ 74799.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74800 LDB: Largest compute 280 load 0.039464 is 13.2% of average load 0.299927 LDB: Average compute 0.011367 is 3.8% of average load 0.299927 LDB: TIME 74800 LOAD: AVG 0.299927 MAX 0.330005 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74800 LOAD: AVG 0.299927 MAX 0.330005 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74800 LOAD: AVG 0.299927 MAX 0.317492 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74800 LDB: =============== DONE WITH MIGRATION ================ 74800 Info: useSync: 1 useProxySync: 0 PRESSURE: 49532000 331.979 52.2335 -174.033 52.2335 -359.856 156.742 -174.033 156.742 22.289 GPRESSURE: 49532000 360.35 189.008 -146.81 57.7542 -370.795 112.13 10.5814 -35.3084 23.8237 PRESSAVG: 49532000 67.0951 -101.241 16.6488 -101.241 -93.8844 30.2356 16.6488 30.2356 -8.09846 GPRESSAVG: 49532000 65.7191 -100.758 16.6324 -101.194 -92.0103 28.6277 16.1006 32.4024 -9.13421 TIMING: 49532000 CPU: 74800.4, 0.00887612/step Wall: 74800.4, 0.00887612/step, 1.1539 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49532000 1811.6582 10390.3610 6860.3449 81.5181 -68035.1238 -466.8510 0.0000 0.0000 22065.4840 -27292.6086 311.8185 -49358.0926 -27114.1937 311.7011 -1.8627 4.4597 310984.4358 -11.6293 -11.8085 PRESSURE: 49532500 96.2109 -205.73 -618.631 -205.73 -594.532 396.455 -618.631 396.455 320.406 GPRESSURE: 49532500 26.0034 -121.83 -566.337 -206.45 -562.535 209.421 -498.108 364.417 422.354 PRESSAVG: 49532500 -11.3238 26.5147 1.50575 26.5147 -13.6324 45.2321 1.50575 45.2321 -13.9678 GPRESSAVG: 49532500 -10.8244 25.5431 0.211843 23.9778 -14.0393 45.7795 1.05595 44.7804 -15.2095 TIMING: 49532500 CPU: 74804.8, 0.0088876/step Wall: 74804.8, 0.00888761/step, 1.15415 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49532500 1798.9897 10307.2452 6855.1208 76.6990 -67693.5934 -692.4990 0.0000 0.0000 21947.6165 -27400.4212 310.1529 -49348.0377 -27223.3514 310.3216 -59.3048 -38.0590 311653.7072 -12.9747 -13.3577 PRESSURE: 49533000 179.524 -251.31 97.8616 -251.31 -72.943 255.27 97.8616 255.27 -16.4298 GPRESSURE: 49533000 294.422 -149.285 82.1527 -227.118 -82.3356 339.976 191.036 251.218 -103.062 PRESSAVG: 49533000 -35.374 -16.714 -63.965 -16.714 76.6275 16.0059 -63.965 16.0059 28.7015 GPRESSAVG: 49533000 -32.3609 -18.1823 -61.7354 -16.783 75.5686 16.4905 -63.3315 15.8167 27.3526 TIMING: 49533000 CPU: 74809.3, 0.00888426/step Wall: 74809.3, 0.00888426/step, 1.15249 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49533000 1846.6640 10350.9263 6870.7412 72.5544 -67696.8312 -717.7363 0.0000 0.0000 21892.0761 -27381.6055 309.3680 -49273.6816 -27213.1016 310.3462 30.0506 36.3415 311298.4134 23.3183 23.5201 LDB: ============= START OF LOAD BALANCING ============== 74813.9 LDB: ============== END OF LOAD BALANCING =============== 74813.9 LDB: =============== DONE WITH MIGRATION ================ 74813.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74814.2 LDB: Largest compute 280 load 0.042822 is 14.3% of average load 0.299973 LDB: Average compute 0.011381 is 3.8% of average load 0.299973 LDB: TIME 74814.2 LOAD: AVG 0.299973 MAX 0.319591 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74814.2 LOAD: AVG 0.299973 MAX 0.319591 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74814.2 LOAD: AVG 0.299973 MAX 0.317913 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74814.2 LDB: =============== DONE WITH MIGRATION ================ 74814.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49533500 50.7585 -437.449 -730.727 -437.449 -557.575 15.0762 -730.727 15.0762 -288.219 GPRESSURE: 49533500 -50.1213 -383.864 -619.735 -167.142 -446.361 -169.47 -604.838 127.925 -193.884 PRESSAVG: 49533500 -10.1626 -35.5283 -41.4597 -35.5283 1.7288 -8.17737 -41.4597 -8.17737 -12.6958 GPRESSAVG: 49533500 -9.02547 -34.5403 -41.8012 -34.5788 1.75738 -9.58813 -41.1825 -9.62349 -11.4702 TIMING: 49533500 CPU: 74813.7, 0.00884068/step Wall: 74813.7, 0.00884068/step, 1.1456 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49533500 1887.2316 10323.0054 6810.0811 82.4572 -67527.1864 -825.4428 0.0000 0.0000 21890.7163 -27359.1375 309.3488 -49249.8538 -27189.4133 310.3686 -265.0117 -230.1223 310910.1473 -7.0432 -6.2461 PRESSURE: 49534000 67.6175 33.5105 -256.865 33.5105 272.823 19.2004 -256.865 19.2004 547.461 GPRESSURE: 49534000 89.8986 -14.5957 -275.82 -65.5179 357.882 -62.7521 -121.893 199.662 419.195 PRESSAVG: 49534000 60.0763 -2.26777 -3.45625 -2.26777 -83.0819 -94.1082 -3.45625 -94.1082 34.8243 GPRESSAVG: 49534000 61.2384 -1.51498 -3.12587 -2.74271 -81.1425 -95.0122 -2.44826 -95.0448 34.5983 TIMING: 49534000 CPU: 74818.2, 0.00891143/step Wall: 74818.2, 0.00891143/step, 1.15353 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49534000 1833.9265 10256.8567 6847.1848 83.4044 -67876.8301 -458.4208 0.0000 0.0000 22020.4272 -27293.4513 311.1818 -49313.8786 -27126.6622 310.5425 295.9673 288.9916 310678.6493 3.9395 4.8981 PRESSURE: 49534500 -47.0073 -114.718 101.74 -114.718 17.1645 11.1751 101.74 11.1751 -269.785 GPRESSURE: 49534500 -61.7058 -83.5682 57.8658 -79.8245 128.438 -216.628 -74.2986 118.187 -343.549 PRESSAVG: 49534500 16.9539 -4.49983 -11.8053 -4.49983 -14.2151 3.08894 -11.8053 3.08894 31.437 GPRESSAVG: 49534500 17.9908 -4.61663 -11.5958 -4.42463 -11.5335 2.00606 -11.6715 3.89025 32.2964 TIMING: 49534500 CPU: 74822.6, 0.00897615/step Wall: 74822.6, 0.00897615/step, 1.16067 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49534500 1847.8611 10388.6808 6843.8647 81.6079 -67778.1998 -723.4000 0.0000 0.0000 21980.7601 -27358.8252 310.6212 -49339.5853 -27181.3142 310.1845 -99.8758 -92.2723 311068.6548 11.3919 12.9179 LDB: ============= START OF LOAD BALANCING ============== 74828.2 LDB: ============== END OF LOAD BALANCING =============== 74828.2 LDB: =============== DONE WITH MIGRATION ================ 74828.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74828.6 LDB: Largest compute 2549 load 0.041058 is 13.7% of average load 0.299550 LDB: Average compute 0.011345 is 3.8% of average load 0.299550 LDB: TIME 74828.6 LOAD: AVG 0.29955 MAX 0.325285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74828.6 LOAD: AVG 0.29955 MAX 0.325285 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74828.6 LOAD: AVG 0.29955 MAX 0.317417 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74828.6 LDB: =============== DONE WITH MIGRATION ================ 74828.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49535000 WRITING COORDINATES TO RESTART FILE AT STEP 49535000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49535000 128.289 421.478 28.6792 421.478 455.96 88.2987 28.6792 88.2987 -580.283 GPRESSURE: 49535000 152.216 401.284 -176.992 125.19 419.273 187.04 46.9207 -20.8044 -486.491 PRESSAVG: 49535000 32.5223 -18.7147 13.8037 -18.7147 -23.4759 44.2393 13.8037 44.2393 -21.7269 GPRESSAVG: 49535000 30.105 -16.6599 14.5535 -18.8968 -23.9676 42.9979 12.6429 44.4311 -24.2136 TIMING: 49535000 CPU: 74827.2, 0.00902965/step Wall: 74827.2, 0.00902965/step, 1.16633 hours remaining, 3769.523438 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: 49535000 1915.3491 10402.9949 6832.5664 88.9979 -68063.7103 -339.5524 0.0000 0.0000 21902.8828 -27260.4716 309.5207 -49163.3544 -27091.7908 309.3314 1.3222 28.3328 310964.4753 -4.2268 -6.0254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49535000 PRESSURE: 49535500 244.041 -119.617 -210.369 -119.617 -58.3548 2.63277 -210.369 2.63277 569.295 GPRESSURE: 49535500 154.595 -191.704 -332.11 -163.084 13.1753 -33.806 -328.022 124.304 682.174 PRESSAVG: 49535500 35.6853 38.5987 -33.5709 38.5987 17.5129 -13.3784 -33.5709 -13.3784 -0.494436 GPRESSAVG: 49535500 34.8845 36.8769 -32.6104 37.025 18.6899 -11.8884 -32.8173 -14.2069 0.898402 TIMING: 49535500 CPU: 74831.6, 0.00893139/step Wall: 74831.6, 0.00893139/step, 1.1524 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49535500 1864.1134 10228.8532 6852.8499 87.8294 -68137.7997 -346.6620 0.0000 0.0000 22101.4292 -27349.3866 312.3265 -49450.8158 -27179.5600 310.3798 251.6604 283.3149 310998.4437 17.5679 18.1576 PRESSURE: 49536000 -170.76 -105.581 231.127 -105.581 267.728 -42.4645 231.127 -42.4645 389.258 GPRESSURE: 49536000 -183.669 -30.023 147.629 -227.405 270.492 -124.12 195.472 133.08 439.643 PRESSAVG: 49536000 -8.74981 5.40634 44.9141 5.40634 -1.79571 18.3815 44.9141 18.3815 -11.5928 GPRESSAVG: 49536000 -8.49103 5.71446 45.4033 3.12653 -1.44431 18.928 45.3089 20.2929 -12.2343 TIMING: 49536000 CPU: 74836.1, 0.00893478/step Wall: 74836.1, 0.00893478/step, 1.15159 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49536000 1950.5609 10262.2829 6918.7154 87.9522 -67537.6849 -798.7314 0.0000 0.0000 21925.2039 -27191.7009 309.8361 -49116.9048 -27022.0421 309.8284 162.0755 175.4887 310374.3890 -7.3794 -7.3899 PRESSURE: 49536500 44.7717 176.662 71.2715 176.662 676.399 -133.556 71.2715 -133.556 440.187 GPRESSURE: 49536500 136.916 284.653 160.614 92.5808 624.573 -274.237 -142.855 62.0476 390.654 PRESSAVG: 49536500 -31.9993 -8.80179 31.1687 -8.80179 47.5403 -22.1691 31.1687 -22.1691 1.28588 GPRESSAVG: 49536500 -31.1422 -10.2608 32.0174 -8.51367 47.0746 -23.7544 30.637 -23.0822 -0.53314 TIMING: 49536500 CPU: 74840.6, 0.0089428/step Wall: 74840.6, 0.0089428/step, 1.15139 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49536500 1847.1719 10309.4503 6827.4422 82.1804 -67963.7715 -439.2666 0.0000 0.0000 21902.4211 -27434.3722 309.5142 -49336.7933 -27259.0007 309.9927 387.1191 384.0478 310641.4443 5.6090 5.1331 LDB: ============= START OF LOAD BALANCING ============== 74842.5 LDB: ============== END OF LOAD BALANCING =============== 74842.5 LDB: =============== DONE WITH MIGRATION ================ 74842.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74842.9 LDB: Largest compute 280 load 0.042606 is 14.2% of average load 0.299948 LDB: Average compute 0.011354 is 3.8% of average load 0.299948 LDB: TIME 74842.9 LOAD: AVG 0.299948 MAX 0.325719 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74842.9 LOAD: AVG 0.299948 MAX 0.325719 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74842.9 LOAD: AVG 0.299948 MAX 0.317803 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74842.9 LDB: =============== DONE WITH MIGRATION ================ 74842.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49537000 465.774 293.421 194.893 293.421 321.44 461.06 194.893 461.06 666.595 GPRESSURE: 49537000 531.377 388.681 198.955 370.429 317.498 350.983 183.137 297.423 647.159 PRESSAVG: 49537000 -4.09746 13.0752 17.8561 13.0752 -0.617865 30.4531 17.8561 30.4531 -0.383567 GPRESSAVG: 49537000 -4.55418 13.7501 16.2609 15.053 -1.88746 31.4205 19.5232 31.9059 0.655335 TIMING: 49537000 CPU: 74845, 0.00888446/step Wall: 74845, 0.00888446/step, 1.14264 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49537000 1837.1979 10380.7615 6904.4518 89.1982 -68017.6283 -534.3593 0.0000 0.0000 21981.7315 -27358.6466 310.6349 -49340.3782 -27185.0162 310.3849 484.6032 498.6781 311738.5149 -1.6996 -1.9288 PRESSURE: 49537500 368.224 -250.909 355.026 -250.909 -603.996 -64.4446 355.026 -64.4446 -146.987 GPRESSURE: 49537500 334.932 -340.004 224.925 -117.367 -459.894 30.6578 511.707 -86.1798 -219.71 PRESSAVG: 49537500 -25.3351 46.6426 88.0849 46.6426 45.7416 24.38 88.0849 24.38 -11.5698 GPRESSAVG: 49537500 -25.25 45.8444 89.3375 47.186 46.2521 24.0356 89.0746 26.4363 -12.0002 TIMING: 49537500 CPU: 74849.4, 0.008872/step Wall: 74849.4, 0.008872/step, 1.13981 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49537500 1855.6103 10158.1439 6833.9107 81.5966 -67873.7355 -464.4571 0.0000 0.0000 22001.8926 -27407.0386 310.9199 -49408.9312 -27228.6507 309.0532 -127.5865 -114.8906 311029.0050 2.9456 3.0006 PRESSURE: 49538000 -111.057 -186.922 255.06 -186.922 -257.573 335.944 255.06 335.944 799.783 GPRESSURE: 49538000 52.2582 142.055 141.411 -192.86 -220.409 232.739 482.343 435.773 654.972 PRESSAVG: 49538000 -71.6496 -53.3892 54.2549 -53.3892 49.499 60.4551 54.2549 60.4551 14.2812 GPRESSAVG: 49538000 -72.2128 -53.9713 55.5985 -55.3091 48.9237 60.6188 54.5191 60.5082 13.5403 TIMING: 49538000 CPU: 74853.9, 0.0088439/step Wall: 74853.9, 0.0088439/step, 1.13497 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49538000 1834.2121 10359.5873 6854.2698 87.9561 -67785.5399 -524.6327 0.0000 0.0000 21777.5243 -27396.6229 307.7492 -49174.1472 -27224.7789 309.4515 143.7175 162.2737 311012.2678 -2.6231 -3.2496 LDB: ============= START OF LOAD BALANCING ============== 74856.7 LDB: ============== END OF LOAD BALANCING =============== 74856.7 LDB: =============== DONE WITH MIGRATION ================ 74856.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74857 LDB: Largest compute 280 load 0.040878 is 13.6% of average load 0.300503 LDB: Average compute 0.011375 is 3.8% of average load 0.300503 LDB: TIME 74857 LOAD: AVG 0.300503 MAX 0.324325 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74857 LOAD: AVG 0.300503 MAX 0.324325 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74857 LOAD: AVG 0.300503 MAX 0.318444 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74857 LDB: =============== DONE WITH MIGRATION ================ 74857.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49538500 -52.445 547.486 -162.153 547.486 -394.665 -358.196 -162.153 -358.196 -600.281 GPRESSURE: 49538500 -127.695 527.883 -73.3543 610.174 -241.148 -378.764 -167.975 -299.281 -596.055 PRESSAVG: 49538500 6.27051 -18.8485 35.0502 -18.8485 -16.1895 22.9547 35.0502 22.9547 -22.4823 GPRESSAVG: 49538500 5.25472 -18.0681 33.9672 -17.4374 -14.8348 23.5344 35.3983 23.0385 -22.2176 TIMING: 49538500 CPU: 74858.3, 0.00880113/step Wall: 74858.3, 0.00880113/step, 1.12826 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49538500 1887.6668 10327.4023 6877.8216 85.1571 -67928.2865 -493.9828 0.0000 0.0000 21999.5997 -27244.6218 310.8875 -49244.2215 -27074.8072 309.8133 -349.1302 -321.6325 312183.4345 -10.8004 -10.5992 PRESSURE: 49539000 336.599 -94.562 25.5401 -94.562 252.562 12.4862 25.5401 12.4862 -382.912 GPRESSURE: 49539000 216.133 -24.9006 22.3554 -326.77 217.952 24.291 158.803 -145.791 -194.548 PRESSAVG: 49539000 -37.93 -3.33199 33.7151 -3.33199 15.0244 5.33151 33.7151 5.33151 36.9218 GPRESSAVG: 49539000 -37.3027 -2.90342 33.1266 -6.29857 17.2203 4.73994 31.1038 5.03579 35.9379 TIMING: 49539000 CPU: 74862.6, 0.00875674/step Wall: 74862.6, 0.00875674/step, 1.12135 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49539000 1856.4909 10413.6396 6870.6033 97.5528 -67865.5770 -479.0194 0.0000 0.0000 21693.1391 -27413.1705 306.5567 -49106.3097 -27253.3409 309.5827 68.7499 79.8459 310506.9087 4.6721 5.2852 PRESSURE: 49539500 -123.814 -299.398 95.7226 -299.398 597.726 -202.088 95.7226 -202.088 -191.822 GPRESSURE: 49539500 90.4688 -184.635 68.5394 -287.075 257.864 -58.8242 158.081 -181.782 -95.6353 PRESSAVG: 49539500 24.7523 -0.526126 7.62102 -0.526126 -30.7834 -105.977 7.62102 -105.977 11.1351 GPRESSAVG: 49539500 27.7635 -1.19013 9.11031 -0.151013 -32.7431 -109.266 6.87669 -105.522 11.9986 TIMING: 49539500 CPU: 74867.1, 0.00884689/step Wall: 74867.1, 0.00884689/step, 1.13166 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49539500 1821.7730 10323.1151 6844.0004 83.6815 -67523.1436 -790.9381 0.0000 0.0000 21910.1294 -27331.3822 309.6231 -49241.5116 -27160.5849 309.3416 94.0302 84.2326 310548.1430 1.7013 2.3397 LDB: ============= START OF LOAD BALANCING ============== 74870.8 LDB: ============== END OF LOAD BALANCING =============== 74870.8 LDB: =============== DONE WITH MIGRATION ================ 74870.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74871.1 LDB: Largest compute 280 load 0.044101 is 14.6% of average load 0.301137 LDB: Average compute 0.011421 is 3.8% of average load 0.301137 LDB: TIME 74871.1 LOAD: AVG 0.301137 MAX 0.331716 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74871.1 LOAD: AVG 0.301137 MAX 0.331716 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74871.1 LOAD: AVG 0.301137 MAX 0.318832 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74871.1 LDB: =============== DONE WITH MIGRATION ================ 74871.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49540000 WRITING COORDINATES TO RESTART FILE AT STEP 49540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49540000 211.566 86.8693 -70.3418 86.8693 226.969 -234.614 -70.3418 -234.614 135.689 GPRESSURE: 49540000 84.8967 93.3203 -197.977 289.375 323.467 -182.423 -140.667 -322.052 246.712 PRESSAVG: 49540000 38.9432 -2.42682 -30.547 -2.42682 47.4791 -17.2763 -30.547 -17.2763 -2.03157 GPRESSAVG: 49540000 37.7831 -0.636792 -32.0911 -1.6191 46.9654 -16.3071 -29.9567 -19.8694 -2.16952 TIMING: 49540000 CPU: 74871.5, 0.00890919/step Wall: 74871.5, 0.00890919/step, 1.1384 hours remaining, 3769.523438 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: 49540000 1865.5775 10440.4329 6885.0855 76.8392 -67653.5521 -695.4162 0.0000 0.0000 21832.0065 -27249.0268 308.5191 -49081.0333 -27080.1488 309.7533 191.4082 218.3585 310889.6503 28.1302 27.5263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49540000 PRESSURE: 49540500 -484.358 -234.797 -352.51 -234.797 327.858 -23.1156 -352.51 -23.1156 685.144 GPRESSURE: 49540500 -259.511 -374.185 -347.854 -173.69 372.235 -59.5278 -158.674 -169.754 510.537 PRESSAVG: 49540500 -27.788 -58.0376 19.0785 -58.0376 55.5276 -5.33812 19.0785 -5.33812 -20.7176 GPRESSAVG: 49540500 -28.8948 -59.6 20.0184 -58.434 56.2003 -6.39706 19.7783 -3.54097 -19.4172 TIMING: 49540500 CPU: 74875.9, 0.00883161/step Wall: 74875.9, 0.00883161/step, 1.12726 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49540500 1854.3693 10380.7439 6837.4512 87.0503 -67688.0542 -670.1114 0.0000 0.0000 21933.2472 -27265.3039 309.9498 -49198.5510 -27101.4441 310.4306 176.2148 207.7537 311909.1422 2.3407 2.6294 PRESSURE: 49541000 -295.538 190.585 246.553 190.585 -60.8353 272.948 246.553 272.948 -34.1765 GPRESSURE: 49541000 -360.831 93.3844 407.146 102.61 55.6902 109.59 92.6563 385.869 -5.04342 PRESSAVG: 49541000 -4.0844 -36.62 -21.2748 -36.62 21.4823 13.0516 -21.2748 13.0516 27.9426 GPRESSAVG: 49541000 -2.94976 -36.7769 -21.0272 -36.6135 20.5532 14.734 -23.2634 12.9908 27.3108 TIMING: 49541000 CPU: 74880.4, 0.00883291/step Wall: 74880.4, 0.00883291/step, 1.1262 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49541000 1826.5751 10416.5455 6832.0630 82.2122 -67650.6004 -767.5616 0.0000 0.0000 22137.0053 -27123.7610 312.8292 -49260.7663 -26957.7819 310.6041 -130.1833 -103.3949 311948.7680 15.1135 14.9714 LDB: ============= START OF LOAD BALANCING ============== 74885 LDB: ============== END OF LOAD BALANCING =============== 74885 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 74885 LDB: ============= START OF LOAD BALANCING ============== 74885.3 LDB: Largest compute 280 load 0.041702 is 13.9% of average load 0.300769 LDB: Average compute 0.011389 is 3.8% of average load 0.300769 LDB: TIME 74885.3 LOAD: AVG 0.300769 MAX 0.322738 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74885.3 LOAD: AVG 0.300769 MAX 0.322738 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74885.3 LOAD: AVG 0.300769 MAX 0.318491 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74885.3 LDB: =============== DONE WITH MIGRATION ================ 74885.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49541500 -324.826 -304.434 -459.571 -304.434 -107.448 131.563 -459.571 131.563 -96.1738 GPRESSURE: 49541500 -174.932 -407.772 -579.252 -192.658 -47.4951 185.573 -207.499 82.9902 -256.077 PRESSAVG: 49541500 -1.67208 -49.3432 -19.4076 -49.3432 8.19795 -2.30781 -19.4076 -2.30781 -7.72396 GPRESSAVG: 49541500 -4.12333 -49.5154 -22.2795 -47.5278 8.93188 -2.43283 -17.0604 -2.10751 -8.05999 TIMING: 49541500 CPU: 74884.8, 0.00891352/step Wall: 74884.8, 0.00891352/step, 1.13524 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49541500 1892.0019 10332.9933 6834.6810 90.5385 -67845.1029 -650.6371 0.0000 0.0000 21829.2208 -27516.3045 308.4797 -49345.5253 -27350.3654 309.5874 -176.1492 -159.5014 310898.3683 -0.3994 -1.0838 PRESSURE: 49542000 -621.565 -215.742 44.5223 -215.742 100.088 256.188 44.5223 256.188 410.656 GPRESSURE: 49542000 -544.456 -324.801 4.22143 -124.684 142.273 226.644 -38.5794 43.2321 394.355 PRESSAVG: 49542000 35.2269 -18.0926 -71.5418 -18.0926 16.3964 -64.15 -71.5418 -64.15 12.885 GPRESSAVG: 49542000 35.3089 -21.135 -71.2253 -18.1002 16.703 -63.026 -72.2114 -66.3187 13.5993 TIMING: 49542000 CPU: 74889.2, 0.00885894/step Wall: 74889.2, 0.00885894/step, 1.12705 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49542000 1801.8979 10210.5835 6883.7527 86.6902 -67870.3643 -630.6747 0.0000 0.0000 21987.9003 -27530.2142 310.7221 -49518.1145 -27354.7482 308.4861 -36.9404 -2.6093 311330.4202 21.5028 21.8704 PRESSURE: 49542500 -144.401 81.0087 38.1237 81.0087 -461.609 168.299 38.1237 168.299 50.4363 GPRESSURE: 49542500 14.4704 -47.3787 44.2825 309.203 -561.153 120.389 -53.4083 199.446 -10.5116 PRESSAVG: 49542500 3.2931 34.8052 0.584211 34.8052 -13.7948 -32.5643 0.584211 -32.5643 22.9255 GPRESSAVG: 49542500 2.4724 39.1911 0.193168 35.1117 -14.4127 -31.7575 1.82825 -31.6303 23.0073 TIMING: 49542500 CPU: 74893.7, 0.00882184/step Wall: 74893.7, 0.00882184/step, 1.12111 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49542500 1863.7699 10452.4878 6828.2449 83.9330 -67749.4026 -654.6663 0.0000 0.0000 21967.1952 -27208.4382 310.4295 -49175.6334 -27038.4152 309.5142 -185.1910 -185.7312 310902.4552 4.1413 3.6890 LDB: ============= START OF LOAD BALANCING ============== 74899.1 LDB: ============== END OF LOAD BALANCING =============== 74899.1 LDB: =============== DONE WITH MIGRATION ================ 74899.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74899.5 LDB: Largest compute 280 load 0.041250 is 13.8% of average load 0.299576 LDB: Average compute 0.011333 is 3.8% of average load 0.299576 LDB: TIME 74899.5 LOAD: AVG 0.299576 MAX 0.320204 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74899.5 LOAD: AVG 0.299576 MAX 0.320204 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74899.5 LOAD: AVG 0.299576 MAX 0.316847 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74899.5 LDB: =============== DONE WITH MIGRATION ================ 74899.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49543000 138.863 105.385 -201.983 105.385 411.46 -284.2 -201.983 -284.2 364.756 GPRESSURE: 49543000 161.922 155.903 -135.564 -16.5147 461.63 -416.642 -249.71 -135.015 395.452 PRESSAVG: 49543000 -29.5907 25.8996 -41.4849 25.8996 40.0447 -40.7558 -41.4849 -40.7558 23.4595 GPRESSAVG: 49543000 -30.7455 27.0267 -39.8154 25.4868 40.1549 -41.498 -43.7912 -41.8278 23.9607 TIMING: 49543000 CPU: 74898.1, 0.00887443/step Wall: 74898.1, 0.00887443/step, 1.12656 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49543000 1870.2147 10363.9880 6841.7448 74.4149 -67712.6571 -592.6779 0.0000 0.0000 21892.7521 -27262.2205 309.3775 -49154.9725 -27090.3208 310.4794 305.0262 339.6679 310739.1022 11.3045 11.1234 PRESSURE: 49543500 -206.616 21.4145 -297.479 21.4145 132.103 -101.149 -297.479 -101.149 -34.9862 GPRESSURE: 49543500 -165.144 237.966 -313.479 -71.4204 165.59 -1.61446 -285.838 -88.396 -78.2516 PRESSAVG: 49543500 -37.3775 56.9819 -91.9819 56.9819 46.4086 -8.32078 -91.9819 -8.32078 0.606449 GPRESSAVG: 49543500 -38.5916 55.5589 -93.8618 58.7034 45.3902 -8.40534 -90.619 -8.33358 1.43455 TIMING: 49543500 CPU: 74902.5, 0.00876016/step Wall: 74902.5, 0.00876016/step, 1.11084 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49543500 1859.0243 10333.6116 6882.5156 78.6407 -67962.0280 -469.3414 0.0000 0.0000 22030.5047 -27247.0725 311.3242 -49277.5772 -27067.6054 310.9730 -36.5001 -25.9352 312145.4882 3.2125 2.7444 PRESSURE: 49544000 829.54 207.127 -155.463 207.127 580.319 -84.3534 -155.463 -84.3534 524.884 GPRESSURE: 49544000 981.677 382.083 -130.534 334.089 521.837 -172.851 8.96659 -0.907739 481.054 PRESSAVG: 49544000 -16.0233 16.1575 -55.6827 16.1575 19.0974 62.2748 -55.6827 62.2748 25.6088 GPRESSAVG: 49544000 -15.416 17.5893 -54.9731 15.219 18.1549 63.5987 -57.4896 61.2192 22.707 TIMING: 49544000 CPU: 74906.9, 0.00885255/step Wall: 74906.9, 0.00885255/step, 1.12132 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49544000 1922.4746 10293.0708 6868.2509 87.8974 -67571.6689 -647.9604 0.0000 0.0000 21916.2392 -27131.6963 309.7094 -49047.9355 -26955.6875 310.1787 644.9141 661.5229 311328.2855 9.5610 8.4820 PRESSURE: 49544500 -14.9083 -254.296 209.366 -254.296 -307.645 323.76 209.366 323.76 -527.41 GPRESSURE: 49544500 0.174791 -341.738 325.408 -103.728 -378.832 160.636 -72.2392 160.385 -489.551 PRESSAVG: 49544500 41.2448 -19.684 -14.5324 -19.684 -6.7256 40.0338 -14.5324 40.0338 11.5294 GPRESSAVG: 49544500 39.5948 -21.0146 -15.3705 -19.4569 -7.26486 39.4745 -15.0912 38.5985 11.4396 TIMING: 49544500 CPU: 74911.3, 0.00889773/step Wall: 74911.3, 0.00889773/step, 1.12581 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49544500 1911.1853 10397.8500 6897.4094 66.5747 -67692.8678 -654.1430 0.0000 0.0000 21927.1823 -27146.8092 309.8641 -49073.9915 -26973.3684 311.5731 -283.3211 -289.4028 311617.2996 15.3495 14.5898 LDB: ============= START OF LOAD BALANCING ============== 74913.3 LDB: ============== END OF LOAD BALANCING =============== 74913.3 LDB: =============== DONE WITH MIGRATION ================ 74913.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74913.6 LDB: Largest compute 280 load 0.041590 is 13.9% of average load 0.300043 LDB: Average compute 0.011334 is 3.8% of average load 0.300043 LDB: TIME 74913.7 LOAD: AVG 0.300043 MAX 0.327359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74913.7 LOAD: AVG 0.300043 MAX 0.327359 PROXIES: TOTAL 1092 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74913.7 LOAD: AVG 0.300043 MAX 0.317419 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74913.7 LDB: =============== DONE WITH MIGRATION ================ 74913.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49545000 WRITING COORDINATES TO RESTART FILE AT STEP 49545000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49545000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49545000 -332.517 17.6778 -161.62 17.6778 -405.952 -115.582 -161.62 -115.582 545.855 GPRESSURE: 49545000 -177.598 -44.505 -332.041 -42.5038 -419.662 -61.1767 -34.4122 11.8326 426.213 PRESSAVG: 49545000 61.4899 -23.8037 -0.558348 -23.8037 -66.0085 -4.89521 -0.558348 -4.89521 -1.86642 GPRESSAVG: 49545000 61.197 -24.1707 -0.768148 -23.75 -65.7728 -4.75469 -0.814495 -2.80978 -2.09161 TIMING: 49545000 CPU: 74915.8, 0.00889899/step Wall: 74915.8, 0.00889899/step, 1.12473 hours remaining, 3769.523438 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: 49545000 1892.9590 10429.0596 6861.4999 76.3831 -67563.7179 -679.8680 0.0000 0.0000 21812.6649 -27171.0193 308.2458 -48983.6842 -27000.9142 311.3938 -64.2045 -57.0156 310720.7485 -2.1284 -2.2224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49545000 PRESSURE: 49545500 38.504 -11.6772 140.668 -11.6772 443.609 -315.196 140.668 -315.196 150.551 GPRESSURE: 49545500 80.2941 283.917 173.308 63.2445 499.372 -278.445 116.118 -236.152 141.145 PRESSAVG: 49545500 0.298357 26.0976 -108.778 26.0976 2.1448 28.006 -108.778 28.006 13.6602 GPRESSAVG: 49545500 -1.74795 27.6855 -108.13 24.0708 1.71897 27.9815 -108.697 27.3472 14.5538 TIMING: 49545500 CPU: 74920.2, 0.00889972/step Wall: 74920.2, 0.00889972/step, 1.12359 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49545500 1840.6288 10315.9094 6921.1439 89.4667 -67524.9510 -746.1290 0.0000 0.0000 21963.9299 -27140.0013 310.3834 -49103.9312 -26968.1637 310.9490 210.8877 240.2703 310071.3476 5.3678 4.8416 PRESSURE: 49546000 -805.735 -34.6883 -85.8145 -34.6883 -588.642 259.035 -85.8145 259.035 513.25 GPRESSURE: 49546000 -778.96 12.6228 -220.878 37.648 -520.803 279.387 79.2035 91.3237 505.207 PRESSAVG: 49546000 -34.2485 2.18047 -28.0631 2.18047 33.9192 24.6713 -28.0631 24.6713 -34.255 GPRESSAVG: 49546000 -33.5922 -1.9602 -27.5335 1.87916 34.641 24.2335 -26.2847 23.3689 -34.3778 TIMING: 49546000 CPU: 74924.7, 0.00893828/step Wall: 74924.7, 0.00893828/step, 1.12722 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49546000 1864.2580 10320.6213 6881.0426 82.1771 -67580.1039 -779.1771 0.0000 0.0000 21808.6088 -27402.5732 308.1885 -49211.1820 -27235.7667 309.6512 -293.7089 -264.8523 312148.0014 -11.5281 -11.1096 LDB: ============= START OF LOAD BALANCING ============== 74927.5 LDB: ============== END OF LOAD BALANCING =============== 74927.5 LDB: =============== DONE WITH MIGRATION ================ 74927.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74927.9 LDB: Largest compute 2477 load 0.038813 is 12.9% of average load 0.300538 LDB: Average compute 0.011390 is 3.8% of average load 0.300538 LDB: TIME 74927.9 LOAD: AVG 0.300538 MAX 0.331394 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74927.9 LOAD: AVG 0.300538 MAX 0.331394 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74927.9 LOAD: AVG 0.300538 MAX 0.318221 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74927.9 LDB: =============== DONE WITH MIGRATION ================ 74927.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49546500 -572.38 539.866 190.915 539.866 315.019 80.6761 190.915 80.6761 -752.594 GPRESSURE: 49546500 -482.755 217.78 82.0679 401.802 194.17 91.5007 353.791 15.046 -702.629 PRESSAVG: 49546500 -50.2474 35.3637 35.8603 35.3637 1.26971 -9.04626 35.8603 -9.04626 31.8693 GPRESSAVG: 49546500 -50.7796 35.7717 35.066 34.1345 0.824287 -10.335 34.0305 -8.87552 31.8453 TIMING: 49546500 CPU: 74929.2, 0.00889473/step Wall: 74929.2, 0.00889473/step, 1.12049 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49546500 1880.6578 10308.2087 6840.2645 87.4434 -67852.3480 -731.4052 0.0000 0.0000 21885.0791 -27582.0997 309.2691 -49467.1788 -27405.2816 309.3628 -336.6515 -330.4045 311271.2557 -5.7028 -6.0367 PRESSURE: 49547000 -10.1071 -28.6438 -91.3364 -28.6438 -357.765 -13.8015 -91.3364 -13.8015 288.619 GPRESSURE: 49547000 113.068 -65.5131 179.084 92.1951 -331.267 -40.0431 -179.088 -13.4741 297.226 PRESSAVG: 49547000 -7.75363 109.205 33.4681 109.205 3.45591 6.41431 33.4681 6.41431 -11.6295 GPRESSAVG: 49547000 -7.09549 109.691 32.7569 108.569 3.01373 7.83512 32.3515 5.15733 -10.8541 TIMING: 49547000 CPU: 74933.6, 0.0089107/step Wall: 74933.6, 0.0089107/step, 1.12126 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49547000 1901.8220 10385.2191 6853.6768 83.6090 -67817.2796 -574.3781 0.0000 0.0000 21777.3289 -27390.0019 307.7464 -49167.3308 -27219.6850 310.1746 -26.4178 26.3423 310717.5748 -5.3091 -4.9786 PRESSURE: 49547500 5.87569 165.119 -294.743 165.119 293.938 119.347 -294.743 119.347 -186.437 GPRESSURE: 49547500 60.9421 336.424 -204.203 245.311 285.244 54.2161 -255.541 45.9091 -167.997 PRESSAVG: 49547500 -53.1742 53.9355 42.5651 53.9355 -31.4909 12.2508 42.5651 12.2508 -0.73352 GPRESSAVG: 49547500 -52.1768 54.8888 42.8112 54.2946 -32.0689 10.6748 42.0168 12.982 -1.51292 TIMING: 49547500 CPU: 74938.1, 0.00887062/step Wall: 74938.1, 0.00887061/step, 1.11499 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49547500 1937.3179 10368.0089 6847.7076 82.4437 -68075.6905 -400.0352 0.0000 0.0000 21817.1013 -27423.1463 308.3085 -49240.2476 -27259.9652 309.9412 37.7922 59.3962 310544.2942 -28.4662 -28.5862 LDB: ============= START OF LOAD BALANCING ============== 74941.8 LDB: ============== END OF LOAD BALANCING =============== 74941.8 LDB: =============== DONE WITH MIGRATION ================ 74941.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74942.1 LDB: Largest compute 280 load 0.042578 is 14.2% of average load 0.300534 LDB: Average compute 0.011357 is 3.8% of average load 0.300534 LDB: TIME 74942.1 LOAD: AVG 0.300534 MAX 0.321303 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74942.2 LOAD: AVG 0.300534 MAX 0.321303 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74942.2 LOAD: AVG 0.300534 MAX 0.317901 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74942.2 LDB: =============== DONE WITH MIGRATION ================ 74942.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49548000 -826.088 -20.6239 -270.55 -20.6239 -134.425 36.7861 -270.55 36.7861 258.316 GPRESSURE: 49548000 -651.602 124.766 -185.401 -75.9947 -151.257 252.345 -172.758 -90.8597 133.159 PRESSAVG: 49548000 18.4748 -19.3982 -81.9718 -19.3982 -17.5463 62.3326 -81.9718 62.3326 20.0949 GPRESSAVG: 49548000 19.7526 -18.2252 -80.4944 -17.5184 -19.2784 63.1288 -81.6339 63.9485 19.8743 TIMING: 49548000 CPU: 74942.5, 0.00891811/step Wall: 74942.5, 0.00891811/step, 1.11972 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49548000 1883.6218 10472.0261 6792.5006 77.6935 -67740.2422 -686.6445 0.0000 0.0000 21840.3125 -27360.7323 308.6365 -49201.0448 -27196.0860 309.1309 -234.0657 -223.2332 311542.5042 7.0078 6.7828 PRESSURE: 49548500 148.985 -375.872 -30.6459 -375.872 -26.1663 198.018 -30.6459 198.018 381.78 GPRESSURE: 49548500 261.371 -143.16 -117.855 -256.893 -21.9421 105.193 -297.91 37.3457 228.765 PRESSAVG: 49548500 34.5374 57.8376 11.444 57.8376 -9.15671 13.5224 11.444 13.5224 -4.5509 GPRESSAVG: 49548500 34.025 57.8799 11.1304 58.1441 -9.71459 14.662 10.3234 13.0375 -3.99842 TIMING: 49548500 CPU: 74947, 0.00892783/step Wall: 74947, 0.00892783/step, 1.1197 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49548500 1911.1767 10446.6113 6809.5054 66.9874 -67762.2415 -664.1755 0.0000 0.0000 22180.4255 -27011.7107 313.4428 -49192.1362 -26842.7681 310.8029 168.1993 156.0644 311625.2019 6.9433 6.7706 PRESSURE: 49549000 -451.465 400.634 -16.489 400.634 -775.41 -59.3622 -16.489 -59.3622 -672.031 GPRESSURE: 49549000 -423.051 108.917 -58.6491 384.273 -725.644 47.0792 -57.0176 72.7319 -685.408 PRESSAVG: 49549000 -27.8623 -15.9613 -18.8836 -15.9613 8.41211 4.89049 -18.8836 4.89049 27.0457 GPRESSAVG: 49549000 -27.1599 -16.6982 -18.8561 -16.2972 10.9792 5.48523 -17.5245 5.87665 25.7751 TIMING: 49549000 CPU: 74951.4, 0.00888775/step Wall: 74951.4, 0.00888775/step, 1.11344 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49549000 1881.6442 10416.7054 6855.2353 90.9560 -67892.8164 -715.8466 0.0000 0.0000 22114.1394 -27249.9826 312.5061 -49364.1220 -27065.9095 311.8184 -632.9689 -611.3677 310238.2261 2.5318 3.1981 LDB: ============= START OF LOAD BALANCING ============== 74956 LDB: ============== END OF LOAD BALANCING =============== 74956 LDB: =============== DONE WITH MIGRATION ================ 74956 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74956.4 LDB: Largest compute 2566 load 0.038852 is 13.0% of average load 0.300008 LDB: Average compute 0.011339 is 3.8% of average load 0.300008 LDB: TIME 74956.4 LOAD: AVG 0.300008 MAX 0.321614 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74956.4 LOAD: AVG 0.300008 MAX 0.321614 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74956.4 LOAD: AVG 0.300008 MAX 0.317581 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74956.4 LDB: =============== DONE WITH MIGRATION ================ 74956.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49549500 -147.281 27.8903 77.6664 27.8903 -188.562 -254.013 77.6664 -254.013 -158.531 GPRESSURE: 49549500 -64.3129 -152.767 123.184 -38.67 -175.028 -351.838 145.209 -131.744 -165.575 PRESSAVG: 49549500 -8.2984 71.4963 36.1335 71.4963 -6.13792 -5.56634 36.1335 -5.56634 18.6241 GPRESSAVG: 49549500 -6.90101 71.429 36.3878 70.3781 -5.31761 -5.33874 36.9077 -4.73764 17.4318 TIMING: 49549500 CPU: 74955.9, 0.00889498/step Wall: 74955.9, 0.00889498/step, 1.11311 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49549500 1936.8769 10440.2857 6824.8732 83.6833 -68042.1982 -635.2936 0.0000 0.0000 21812.7139 -27579.0587 308.2465 -49391.7726 -27411.5085 310.8690 -164.7915 -134.9718 310439.2302 1.3959 1.7377 WRITING COORDINATES TO DCD FILE AT STEP 49550000 WRITING COORDINATES TO RESTART FILE AT STEP 49550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49550000 104.406 -4.62922 -109.15 -4.62922 427.895 125.745 -109.15 125.745 213.347 GPRESSURE: 49550000 266.064 57.4203 -240.387 -125.757 335.436 245.56 -63.9726 131.753 255.629 PRESSAVG: 49550000 -43.2369 59.8193 -24.8146 59.8193 14.3262 0.265781 -24.8146 0.265781 4.45034 GPRESSAVG: 49550000 -45.3219 60.9218 -23.681 57.3232 16.2448 1.09659 -23.4106 -0.19901 3.76279 TIMING: 49550000 CPU: 74960.4, 0.00904227/step Wall: 74960.4, 0.00904227/step, 1.13028 hours remaining, 3769.523438 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: 49550000 1844.4320 10261.8291 6836.3458 87.6845 -67744.3234 -616.2938 0.0000 0.0000 21839.7936 -27490.5323 308.6292 -49330.3259 -27325.0126 309.0213 248.5494 285.7099 310795.4712 -8.1535 -8.4381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49550000 PRESSURE: 49550500 15.9009 269.614 84.5059 269.614 -468.601 64.1911 84.5059 64.1911 -743.54 GPRESSURE: 49550500 62.4233 172.958 -74.9631 103.736 -615.797 166.35 115.996 6.33898 -611.381 PRESSAVG: 49550500 -36.6977 132.685 72.9224 132.685 27.2995 18.4104 72.9224 18.4104 -8.46896 GPRESSAVG: 49550500 -37.8249 132.824 74.8602 132.651 28.9944 17.9886 69.4356 17.7163 -10.1325 TIMING: 49550500 CPU: 74964.9, 0.00892447/step Wall: 74964.9, 0.00892447/step, 1.11432 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49550500 1850.7734 10372.4631 6880.1842 83.8013 -67728.5079 -760.1782 0.0000 0.0000 21924.1494 -27377.3149 309.8212 -49301.4643 -27198.0170 309.1008 -398.7467 -388.2514 311244.2295 -5.9557 -6.3210 LDB: ============= START OF LOAD BALANCING ============== 74970.3 LDB: ============== END OF LOAD BALANCING =============== 74970.3 LDB: =============== DONE WITH MIGRATION ================ 74970.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74970.7 LDB: Largest compute 280 load 0.042414 is 14.1% of average load 0.299923 LDB: Average compute 0.011385 is 3.8% of average load 0.299923 LDB: TIME 74970.7 LOAD: AVG 0.299923 MAX 0.323604 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74970.7 LOAD: AVG 0.299923 MAX 0.323604 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74970.7 LOAD: AVG 0.299923 MAX 0.316459 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74970.7 LDB: =============== DONE WITH MIGRATION ================ 74970.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49551000 -175.564 20.4424 535.344 20.4424 -84.7468 314.958 535.344 314.958 551.813 GPRESSURE: 49551000 -169.464 -223.012 512.397 5.71636 -57.7219 293.981 482.562 234.097 527.604 PRESSAVG: 49551000 -42.2693 88.6453 -35.9235 88.6453 23.013 -14.9019 -35.9235 -14.9019 -19.576 GPRESSAVG: 49551000 -43.6091 88.3355 -35.8516 89.635 21.4085 -15.9294 -35.3212 -14.5872 -20.1348 TIMING: 49551000 CPU: 74969.3, 0.00886219/step Wall: 74969.3, 0.00886219/step, 1.10531 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49551000 1834.9558 10365.5926 6883.6878 86.0863 -67730.3968 -719.3892 0.0000 0.0000 21960.9757 -27318.4878 310.3416 -49279.4635 -27144.7497 310.4506 97.1676 100.1394 310425.3422 -12.9441 -14.1118 PRESSURE: 49551500 455.848 -175.982 158.976 -175.982 523.377 -203.26 158.976 -203.26 -174.629 GPRESSURE: 49551500 508.79 -156.167 397.674 -58.17 434.494 -243.747 226.7 -34.1783 -37.4427 PRESSAVG: 49551500 -38.1845 28.6806 39.5445 28.6806 61.3162 -18.2332 39.5445 -18.2332 24.7643 GPRESSAVG: 49551500 -37.7826 28.6647 41.2682 29.3888 61.3073 -18.9549 42.6985 -18.4197 25.3511 TIMING: 49551500 CPU: 74973.7, 0.00880796/step Wall: 74973.7, 0.00880796/step, 1.09733 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49551500 1813.3630 10290.1865 6813.8459 77.9989 -67718.2391 -575.1963 0.0000 0.0000 21932.8732 -27365.1679 309.9445 -49298.0411 -27190.9370 309.9006 268.1985 301.9471 310398.6298 15.9653 16.2919 PRESSURE: 49552000 181.829 126.4 -83.2635 126.4 93.2402 130.946 -83.2635 130.946 32.2556 GPRESSURE: 49552000 149.825 168.215 42.2534 101.222 166.531 37.0572 -103.878 128.784 75.0844 PRESSAVG: 49552000 -2.34483 19.2971 83.8681 19.2971 4.90121 30.4329 83.8681 30.4329 40.9662 GPRESSAVG: 49552000 -1.89467 21.0503 83.7482 19.1457 4.05269 30.7424 83.5156 32.216 40.3262 TIMING: 49552000 CPU: 74978.1, 0.00886335/step Wall: 74978.1, 0.00886335/step, 1.103 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49552000 1888.5477 10397.9979 6837.8299 84.1331 -67780.8011 -503.4410 0.0000 0.0000 22117.2451 -26958.4885 312.5500 -49075.7337 -26776.7512 311.2397 102.4414 130.4801 311631.3096 14.5075 14.1614 PRESSURE: 49552500 469.035 -250.321 -134.465 -250.321 -72.1887 170.558 -134.465 170.558 -362.163 GPRESSURE: 49552500 457.385 -87.187 -142.504 14.722 -99.6829 14.5985 -90.6322 121.023 -309.58 PRESSAVG: 49552500 -39.1483 88.2048 110.015 88.2048 1.56234 -1.7788 110.015 -1.7788 6.19032 GPRESSAVG: 49552500 -40.455 89.9968 108.133 87.814 1.35488 -1.00065 110.444 -1.11449 7.49433 TIMING: 49552500 CPU: 74982.5, 0.00885422/step Wall: 74982.5, 0.00885422/step, 1.10063 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49552500 1888.5008 10284.5528 6851.6097 86.8295 -67780.8099 -538.4238 0.0000 0.0000 21953.0423 -27254.6986 310.2295 -49207.7408 -27083.3440 310.7775 11.5610 16.0410 310280.5584 -10.4652 -10.5353 LDB: ============= START OF LOAD BALANCING ============== 74984.5 LDB: ============== END OF LOAD BALANCING =============== 74984.5 LDB: =============== DONE WITH MIGRATION ================ 74984.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74984.8 LDB: Largest compute 2532 load 0.038427 is 12.8% of average load 0.300693 LDB: Average compute 0.011379 is 3.8% of average load 0.300693 LDB: TIME 74984.8 LOAD: AVG 0.300693 MAX 0.322245 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74984.9 LOAD: AVG 0.300693 MAX 0.322245 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74984.9 LOAD: AVG 0.300693 MAX 0.318577 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74984.9 LDB: =============== DONE WITH MIGRATION ================ 74984.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49553000 332.268 -61.251 -390.16 -61.251 -317.741 516.513 -390.16 516.513 150.039 GPRESSURE: 49553000 285.197 -334.036 -292.975 -104.894 -317.61 512.85 -387.817 514.742 198.096 PRESSAVG: 49553000 -60.3897 52.7444 -4.96976 52.7444 37.3091 -30.7979 -4.96976 -30.7979 8.00559 GPRESSAVG: 49553000 -60.2857 51.3481 -4.04955 50.011 40.224 -30.4773 -5.53009 -28.3544 8.40987 TIMING: 49553000 CPU: 74987, 0.0088362/step Wall: 74987, 0.0088362/step, 1.09716 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49553000 1893.6791 10490.1616 6812.7650 81.7678 -67717.3268 -639.2668 0.0000 0.0000 21942.7104 -27135.5097 310.0835 -49078.2201 -26971.1764 310.8974 54.8556 55.2281 310257.4375 -5.0250 -3.8840 PRESSURE: 49553500 674.497 -338.28 -57.4763 -338.28 865.805 -66.0583 -57.4763 -66.0583 677.231 GPRESSURE: 49553500 542.918 -305.66 -258.819 -336.555 992.274 144.635 123.956 -101.091 665.553 PRESSAVG: 49553500 -28.0036 28.2626 88.8695 28.2626 -0.689428 -50.6615 88.8695 -50.6615 22.3362 GPRESSAVG: 49553500 -30.8492 28.1298 89.9223 28.4612 -0.929261 -51.9139 89.9131 -50.985 22.897 TIMING: 49553500 CPU: 74991.4, 0.00882084/step Wall: 74991.4, 0.00882084/step, 1.09403 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49553500 1889.6768 10425.7776 6928.0773 78.6661 -68137.7807 -258.5463 0.0000 0.0000 22064.5248 -27009.6043 311.8049 -49074.1291 -26836.3776 311.9503 739.1777 733.5817 310440.6293 -2.1189 -2.9605 PRESSURE: 49554000 891.238 -373.196 -29.8275 -373.196 449.606 -327.212 -29.8275 -327.212 500.717 GPRESSURE: 49554000 945.036 -473.076 88.8757 -497.782 477.243 -216.81 -26.7314 -390.138 494.055 PRESSAVG: 49554000 -22.0276 8.65321 10.009 8.65321 11.6017 -72.0912 10.009 -72.0912 -25.5072 GPRESSAVG: 49554000 -21.793 6.15239 9.81984 6.94249 11.9536 -72.7756 10.9614 -73.9083 -26.1435 TIMING: 49554000 CPU: 74995.8, 0.00883907/step Wall: 74995.8, 0.00883907/step, 1.09506 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49554000 1842.8514 10305.7487 6824.6816 81.8399 -67798.8344 -549.7951 0.0000 0.0000 21912.2640 -27381.2438 309.6533 -49293.5079 -27215.6105 310.9093 613.8532 638.7783 309139.2633 -11.9777 -11.9943 LDB: ============= START OF LOAD BALANCING ============== 74998.6 LDB: ============== END OF LOAD BALANCING =============== 74998.6 LDB: =============== DONE WITH MIGRATION ================ 74998.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 74999 LDB: Largest compute 123 load 0.039546 is 13.1% of average load 0.301289 LDB: Average compute 0.011394 is 3.8% of average load 0.301289 LDB: TIME 74999 LOAD: AVG 0.301289 MAX 0.326011 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 74999 LOAD: AVG 0.301289 MAX 0.326011 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 74999 LOAD: AVG 0.301289 MAX 0.319276 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 74999 LDB: =============== DONE WITH MIGRATION ================ 74999 Info: useSync: 1 useProxySync: 0 PRESSURE: 49554500 500.233 -37.0216 33.4204 -37.0216 -30.1607 -25.4551 33.4204 -25.4551 350.682 GPRESSURE: 49554500 485.673 -116.824 153.964 53.0225 -23.2589 -106.817 -92.8023 -15.2953 413.114 PRESSAVG: 49554500 -22.9649 -12.0657 -21.6111 -12.0657 24.9051 -12.4014 -21.6111 -12.4014 14.9534 GPRESSAVG: 49554500 -23.3087 -14.2153 -22.298 -11.4638 24.4189 -14.3755 -22.2408 -11.321 14.4706 TIMING: 49554500 CPU: 75000.3, 0.00893832/step Wall: 75000.3, 0.00893832/step, 1.10612 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49554500 1855.1544 10374.8853 6867.8820 74.5598 -68093.5852 -351.7526 0.0000 0.0000 22016.1228 -27256.7337 311.1209 -49272.8565 -27085.8318 310.5982 273.5848 291.8427 310425.5603 5.6312 5.1936 PRESSURE: 49555000 16.9662 201.928 -40.5768 201.928 103.389 -445.3 -40.5768 -445.3 -638.228 GPRESSURE: 49555000 -3.6584 207.499 106.726 63.6519 146.323 -391.218 -206.066 -483.538 -597.75 PRESSAVG: 49555000 -46.2103 5.12397 8.70083 5.12397 70.1631 19.2175 8.70083 19.2175 16.5912 GPRESSAVG: 49555000 -46.2055 7.26929 10.4404 6.26641 71.4395 20.9672 9.68974 17.1702 15.8172 TIMING: 49555000 CPU: 75004.7, 0.00877997/step Wall: 75004.7, 0.00877997/step, 1.0853 hours remaining, 3769.523438 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: 49555000 1898.8031 10445.7414 6877.6744 78.9612 -67546.7282 -728.2973 0.0000 0.0000 22076.3705 -26897.4750 311.9723 -48973.8455 -26732.6712 311.0645 -172.6243 -151.6949 312001.1700 13.5147 13.6837 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49555000 WRITING COORDINATES TO DCD FILE AT STEP 49555000 WRITING COORDINATES TO RESTART FILE AT STEP 49555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49555500 -237.657 38.5709 52.1904 38.5709 -96.8645 178.178 52.1904 178.178 -543.758 GPRESSURE: 49555500 -82.8704 65.331 172.064 86.3438 -187.01 -11.4344 172.53 253.266 -576.133 PRESSAVG: 49555500 -71.726 10.8996 0.459215 10.8996 53.0287 -5.86791 0.459215 -5.86791 -40.9246 GPRESSAVG: 49555500 -72.9346 12.6547 0.0163808 9.70791 53.6109 -3.57197 2.2388 -7.35879 -39.0852 TIMING: 49555500 CPU: 75009.1, 0.00895133/step Wall: 75009.1, 0.00895133/step, 1.10524 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49555500 1866.5173 10417.1171 6914.6520 92.2488 -67722.6003 -711.3574 0.0000 0.0000 21983.4059 -27160.0166 310.6586 -49143.4225 -26996.2102 311.3591 -292.7597 -282.0047 311316.6728 -19.8740 -19.4696 LDB: ============= START OF LOAD BALANCING ============== 75012.8 LDB: ============== END OF LOAD BALANCING =============== 75012.8 LDB: =============== DONE WITH MIGRATION ================ 75012.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75013.2 LDB: Largest compute 2477 load 0.038448 is 12.8% of average load 0.300324 LDB: Average compute 0.011357 is 3.8% of average load 0.300324 LDB: TIME 75013.2 LOAD: AVG 0.300324 MAX 0.32469 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75013.2 LOAD: AVG 0.300324 MAX 0.32469 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75013.2 LOAD: AVG 0.300324 MAX 0.317216 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75013.2 LDB: =============== DONE WITH MIGRATION ================ 75013.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49556000 476.002 517.042 -108.927 517.042 587.816 -306.296 -108.927 -306.296 478.939 GPRESSURE: 49556000 521.058 458.799 -147.66 241.99 466.075 -295.947 -156.286 -210.717 584.209 PRESSAVG: 49556000 -35.2891 18.5522 -18.4491 18.5522 22.1837 10.2875 -18.4491 10.2875 32.7106 GPRESSAVG: 49556000 -35.9083 16.8354 -17.8387 17.89 20.884 8.36553 -17.8357 11.5105 31.7839 TIMING: 49556000 CPU: 75013.6, 0.00885458/step Wall: 75013.6, 0.00885459/step, 1.09207 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49556000 1934.0400 10394.9286 6857.4359 89.9800 -67801.6692 -606.8943 0.0000 0.0000 21884.3906 -27247.7885 309.2594 -49132.1791 -27086.5529 310.0723 514.2524 523.7806 310689.6569 6.5351 5.5865 PRESSURE: 49556500 -744.063 -446.556 -207.292 -446.556 -1113.61 93.5932 -207.292 93.5932 -1344.43 GPRESSURE: 49556500 -755.871 -456.726 -109.728 -314.73 -1050.82 42.8285 -140.284 124.438 -1386.27 PRESSAVG: 49556500 -16.1912 20.0492 -8.62464 20.0492 53.9422 -34.9406 -8.62464 -34.9406 11.443 GPRESSAVG: 49556500 -13.6525 20.8075 -10.0852 21.9659 52.4319 -35.1122 -11.3187 -35.527 11.1423 TIMING: 49556500 CPU: 75017.9, 0.00878335/step Wall: 75017.9, 0.00878335/step, 1.08206 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49556500 1911.2059 10242.2444 6839.8753 74.8107 -67919.6018 -831.4254 0.0000 0.0000 22147.8209 -27535.0701 312.9820 -49682.8910 -27350.6979 310.7368 -1067.3691 -1064.3203 310313.3498 16.3980 16.6406 PRESSURE: 49557000 279.191 11.5927 -313.334 11.5927 -295.61 320.407 -313.334 320.407 32.2267 GPRESSURE: 49557000 135.091 -132.496 -318.916 -110.977 -54.3004 260.861 -368.452 136.713 8.22279 PRESSAVG: 49557000 -49.0923 41.0574 -0.561404 41.0574 57.7674 3.99906 -0.561404 3.99906 -22.9877 GPRESSAVG: 49557000 -49.4456 39.3374 -0.419223 43.2243 57.4716 4.89352 -0.754169 3.22359 -23.1718 TIMING: 49557000 CPU: 75022.4, 0.00883898/step Wall: 75022.4, 0.00883898/step, 1.08769 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49557000 1917.1083 10292.2887 6776.4652 79.9123 -67658.7148 -711.7883 0.0000 0.0000 21839.6123 -27465.1164 308.6266 -49304.7286 -27293.1482 308.7623 5.2693 29.6711 311405.2888 -4.7709 -5.0486 LDB: ============= START OF LOAD BALANCING ============== 75027 LDB: ============== END OF LOAD BALANCING =============== 75027 LDB: =============== DONE WITH MIGRATION ================ 75027 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75027.3 LDB: Largest compute 280 load 0.042140 is 14.0% of average load 0.299961 LDB: Average compute 0.011348 is 3.8% of average load 0.299961 LDB: TIME 75027.3 LOAD: AVG 0.299961 MAX 0.324652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75027.3 LOAD: AVG 0.299961 MAX 0.324652 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75027.3 LOAD: AVG 0.299961 MAX 0.317763 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75027.3 LDB: =============== DONE WITH MIGRATION ================ 75027.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49557500 17.4021 163.17 -559.605 163.17 -398.561 153.528 -559.605 153.528 -237.579 GPRESSURE: 49557500 22.8214 11.5824 -419.383 236.858 -170.302 -200.49 -540.279 106.96 -322.911 PRESSAVG: 49557500 -12.1972 42.3739 7.95721 42.3739 50.0651 -58.2465 7.95721 -58.2465 5.05001 GPRESSAVG: 49557500 -10.6335 41.1284 8.85477 43.2196 47.4498 -60.3823 8.91035 -56.3412 5.62199 TIMING: 49557500 CPU: 75026.8, 0.0088535/step Wall: 75026.8, 0.0088535/step, 1.08824 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49557500 1843.1193 10257.7323 6853.9130 97.8742 -67625.4715 -671.6975 0.0000 0.0000 21897.9686 -27346.5616 309.4513 -49244.5302 -27184.8215 309.0488 -206.2461 -156.7972 312206.5902 14.3060 14.1461 PRESSURE: 49558000 -723.767 265.842 175.345 265.842 438.702 -92.9382 175.345 -92.9382 -281.221 GPRESSURE: 49558000 -904.465 256.485 48.1332 354.667 616.616 -5.84341 -18.3834 -92.5019 -219.734 PRESSAVG: 49558000 -55.3545 -20.1351 -14.9808 -20.1351 27.4161 -0.548346 -14.9808 -0.548346 -25.491 GPRESSAVG: 49558000 -55.3 -19.2385 -14.4933 -21.823 26.6316 0.0877676 -16.293 -0.33008 -25.9494 TIMING: 49558000 CPU: 75031.2, 0.00877208/step Wall: 75031.2, 0.00877208/step, 1.07702 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49558000 1825.6939 10472.8905 6867.9084 65.8830 -67695.6521 -636.1838 0.0000 0.0000 21923.2319 -27176.2283 309.8083 -49099.4601 -27011.8006 310.4377 -188.7623 -169.1944 311910.8552 -17.8098 -18.2059 PRESSURE: 49558500 241.236 -644.358 59.3301 -644.358 33.4072 495.02 59.3301 495.02 117.208 GPRESSURE: 49558500 292.355 -595.224 -75.7423 -496.436 -12.848 134.932 187.638 156.432 190.723 PRESSAVG: 49558500 -23.8252 -44.2924 -60.709 -44.2924 53.8765 -13.5245 -60.709 -13.5245 1.17692 GPRESSAVG: 49558500 -24.6064 -44.8871 -61.2142 -43.006 53.8234 -13.2211 -59.3963 -12.6757 0.585924 TIMING: 49558500 CPU: 75035.6, 0.00878665/step Wall: 75035.6, 0.00878665/step, 1.07759 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49558500 1865.4835 10331.2544 6822.9238 84.7941 -67602.6927 -680.0079 0.0000 0.0000 21992.6769 -27185.5679 310.7896 -49178.2448 -27017.5772 311.3241 130.6169 156.7433 311069.6410 10.4094 9.9343 LDB: ============= START OF LOAD BALANCING ============== 75041 LDB: ============== END OF LOAD BALANCING =============== 75041 LDB: =============== DONE WITH MIGRATION ================ 75041 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75041.4 LDB: Largest compute 280 load 0.040682 is 13.6% of average load 0.299206 LDB: Average compute 0.011347 is 3.8% of average load 0.299206 LDB: TIME 75041.4 LOAD: AVG 0.299206 MAX 0.32067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75041.4 LOAD: AVG 0.299206 MAX 0.32067 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75041.4 LOAD: AVG 0.299206 MAX 0.315276 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75041.4 LDB: =============== DONE WITH MIGRATION ================ 75041.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49559000 157.733 200.974 -198.588 200.974 -24.6953 -121.124 -198.588 -121.124 -656.104 GPRESSURE: 49559000 41.9207 191.26 -111.718 47.0408 86.8317 -164.742 41.5211 -180.251 -551.127 PRESSAVG: 49559000 -19.0679 -32.83 -6.55267 -32.83 -34.2963 -56.8684 -6.55267 -56.8684 -20.4865 GPRESSAVG: 49559000 -17.3197 -35.4502 -5.64098 -33.0619 -34.7326 -56.9679 -6.47456 -56.8376 -22.1471 TIMING: 49559000 CPU: 75040, 0.00883329/step Wall: 75040, 0.00883328/step, 1.08208 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49559000 1878.7234 10433.7678 6824.9870 77.0590 -67469.3296 -745.2549 0.0000 0.0000 22007.5144 -26992.5328 310.9993 -49000.0472 -26815.8044 310.9302 -174.3556 -140.7915 311031.0963 -24.6169 -24.7331 PRESSURE: 49559500 -36.5453 -201.301 249.398 -201.301 566.55 -59.8646 249.398 -59.8646 -276.631 GPRESSURE: 49559500 -20.4688 -238.102 226.127 -119.433 601.15 -158.432 126.538 -243.703 -299.062 PRESSAVG: 49559500 -22.8534 11.3449 20.585 11.3449 13.0833 -28.2815 20.585 -28.2815 -20.6479 GPRESSAVG: 49559500 -24.5254 12.1126 20.279 9.9999 13.4664 -27.1701 20.8897 -29.1784 -21.999 TIMING: 49559500 CPU: 75044.4, 0.00885956/step Wall: 75044.4, 0.00885957/step, 1.08407 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49559500 1915.2443 10343.8768 6868.5242 80.2905 -67580.1361 -670.3795 0.0000 0.0000 21882.1491 -27160.4308 309.2277 -49042.5799 -26993.1316 312.0038 84.4579 93.8731 311757.4166 -10.1394 -11.0193 PRESSURE: 49560000 92.3458 291.842 -75.2438 291.842 410.012 -159.361 -75.2438 -159.361 -184.524 GPRESSURE: 49560000 190.972 196.672 27.4793 -38.8676 355.579 -48.7751 -143.533 -124.435 -161.939 PRESSAVG: 49560000 -73.1205 0.24225 18.3707 0.24225 41.2481 -10.4723 18.3707 -10.4723 4.74943 GPRESSAVG: 49560000 -74.4955 -0.0667438 16.7276 -0.633848 42.0224 -11.7044 18.4256 -10.6233 3.46873 TIMING: 49560000 CPU: 75048.8, 0.00885359/step Wall: 75048.8, 0.00885359/step, 1.08211 hours remaining, 3769.523438 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: 49560000 1886.0398 10446.5402 6839.5733 78.4528 -67804.6650 -650.6029 0.0000 0.0000 21960.7950 -27243.8667 310.3391 -49204.6618 -27068.3029 310.8243 105.9444 128.2037 310959.1065 -9.0410 -9.6681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49560000 WRITING COORDINATES TO DCD FILE AT STEP 49560000 WRITING COORDINATES TO RESTART FILE AT STEP 49560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49560500 -222.593 128.926 -207.081 128.926 -227.74 139.714 -207.081 139.714 -317.214 GPRESSURE: 49560500 -112.432 240.602 -134.392 214.034 -257.484 -9.81884 -155.522 175.622 -358.606 PRESSAVG: 49560500 -51.2232 6.38854 -58.1915 6.38854 69.6498 -2.03839 -58.1915 -2.03839 -10.8257 GPRESSAVG: 49560500 -52.2256 6.80961 -57.3878 9.35369 69.2187 -3.26871 -59.6339 -0.59369 -10.2867 TIMING: 49560500 CPU: 75053.3, 0.00886486/step Wall: 75053.3, 0.00886486/step, 1.08225 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49560500 1897.6539 10373.6604 6869.0373 80.7321 -67622.8953 -816.3340 0.0000 0.0000 21883.8992 -27334.2464 309.2524 -49218.1456 -27166.8550 310.4526 -255.8488 -242.8408 311616.0041 2.5337 2.2355 LDB: ============= START OF LOAD BALANCING ============== 75055.2 LDB: ============== END OF LOAD BALANCING =============== 75055.2 LDB: =============== DONE WITH MIGRATION ================ 75055.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75055.6 LDB: Largest compute 2560 load 0.039388 is 13.1% of average load 0.300246 LDB: Average compute 0.011361 is 3.8% of average load 0.300246 LDB: TIME 75055.6 LOAD: AVG 0.300246 MAX 0.332569 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75055.6 LOAD: AVG 0.300246 MAX 0.332569 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75055.6 LOAD: AVG 0.300246 MAX 0.316411 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75055.6 LDB: =============== DONE WITH MIGRATION ================ 75055.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49561000 166.912 384.184 -26.9031 384.184 280.245 25.5193 -26.9031 25.5193 -187.625 GPRESSURE: 49561000 88.0574 442.003 3.9402 440.534 368.667 37.4723 -104.326 -21.7808 -102.619 PRESSAVG: 49561000 -43.1447 43.4719 41.6061 43.4719 67.4568 85.6893 41.6061 85.6893 -1.88048 GPRESSAVG: 49561000 -45.0228 44.833 43.2018 41.7131 67.9872 85.7439 42.9508 85.2245 -3.96188 TIMING: 49561000 CPU: 75057.7, 0.00886006/step Wall: 75057.7, 0.00886006/step, 1.08044 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49561000 1860.5799 10289.5392 6841.4634 91.6495 -67645.6081 -702.0044 0.0000 0.0000 21920.6489 -27343.7315 309.7718 -49264.3804 -27163.3734 309.5546 86.5109 118.0350 310878.6287 7.4772 6.3342 PRESSURE: 49561500 664.084 164.399 271.219 164.399 173.124 103.607 271.219 103.607 442.672 GPRESSURE: 49561500 638.584 150.957 233.644 242.291 366.005 79.5284 275.59 40.869 351.472 PRESSAVG: 49561500 31.7144 52.1209 42.8663 52.1209 -58.7683 47.8978 42.8663 47.8978 -9.78757 GPRESSAVG: 49561500 32.3382 51.7476 43.4174 53.9294 -58.0066 48.7656 43.8768 46.0218 -8.82979 TIMING: 49561500 CPU: 75062.1, 0.0088034/step Wall: 75062.1, 0.0088034/step, 1.0723 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49561500 1848.7188 10278.0211 6856.8153 83.8571 -67909.4871 -595.9361 0.0000 0.0000 22161.3576 -27276.6534 313.1733 -49438.0110 -27097.6687 309.5928 426.6267 452.0203 310771.7036 -12.2805 -11.4994 PRESSURE: 49562000 -314.976 115.98 -21.4718 115.98 251.65 -418.5 -21.4718 -418.5 -447.871 GPRESSURE: 49562000 -330.488 53.3385 -58.4783 204.009 88.59 -310.39 -44.1134 -405.156 -263.326 PRESSAVG: 49562000 52.2709 73.5501 52.5795 73.5501 6.20005 24.0589 52.5795 24.0589 10.378 GPRESSAVG: 49562000 51.4539 72.8015 51.3409 73.5232 6.25327 22.3726 53.5506 24.7896 12.3082 TIMING: 49562000 CPU: 75066.5, 0.00883322/step Wall: 75066.5, 0.00883323/step, 1.07471 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49562000 1860.9830 10221.1428 6856.6976 87.3336 -67546.5218 -837.7079 0.0000 0.0000 21987.2199 -27370.8529 310.7125 -49358.0728 -27195.5263 311.0043 -170.3991 -168.4078 310673.8584 22.9497 23.3385 LDB: ============= START OF LOAD BALANCING ============== 75069.4 LDB: ============== END OF LOAD BALANCING =============== 75069.4 LDB: =============== DONE WITH MIGRATION ================ 75069.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75069.7 LDB: Largest compute 280 load 0.043212 is 14.4% of average load 0.299703 LDB: Average compute 0.011341 is 3.8% of average load 0.299703 LDB: TIME 75069.7 LOAD: AVG 0.299703 MAX 0.319243 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75069.7 LOAD: AVG 0.299703 MAX 0.319243 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75069.7 LOAD: AVG 0.299703 MAX 0.315134 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75069.7 LDB: =============== DONE WITH MIGRATION ================ 75069.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49562500 -61.4935 39.3382 -98.199 39.3382 -118.468 -322.062 -98.199 -322.062 346.58 GPRESSURE: 49562500 -29.9969 219.664 -44.2865 149.799 -125.848 -366.725 -123.512 -334.022 385.04 PRESSAVG: 49562500 2.82889 87.999 28.5227 87.999 -28.6 -41.9029 28.5227 -41.9029 10.1947 GPRESSAVG: 49562500 1.04619 86.4939 28.3966 86.2061 -27.7046 -43.5707 27.407 -42.186 9.41822 TIMING: 49562500 CPU: 75071, 0.00886945/step Wall: 75071, 0.00886945/step, 1.07788 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49562500 1904.0573 10300.2619 6885.7940 95.0232 -67850.7111 -666.6455 0.0000 0.0000 22015.3368 -27316.8834 311.1098 -49332.2202 -27154.7654 310.3142 55.5396 76.3986 310739.6576 -5.1922 -5.7467 PRESSURE: 49563000 -55.5704 245.137 -68.132 245.137 -160.387 -36.2087 -68.132 -36.2087 24.0712 GPRESSURE: 49563000 -140.69 264.193 -36.1546 300.582 -75.8682 126.186 -190.363 41.851 27.4143 PRESSAVG: 49563000 67.1633 120.931 -20.5077 120.931 -45.5147 -21.2237 -20.5077 -21.2237 3.08295 GPRESSAVG: 49563000 69.2437 122.621 -19.0757 120.987 -46.7361 -19.68 -18.6624 -22.9972 2.25914 TIMING: 49563000 CPU: 75075.4, 0.00884612/step Wall: 75075.4, 0.00884612/step, 1.07382 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49563000 1893.9648 10380.1871 6831.9420 82.5227 -67878.3943 -556.0514 0.0000 0.0000 22175.6879 -27070.1412 313.3758 -49245.8291 -26906.9675 311.2286 -63.9621 -63.0481 310820.8440 8.2438 8.2556 PRESSURE: 49563500 -77.4742 320.087 -1039.82 320.087 -294.198 -102.91 -1039.82 -102.91 408.662 GPRESSURE: 49563500 -163.77 180.583 -885.532 191.342 -35.2694 -240.941 -754.659 -104.737 412.825 PRESSAVG: 49563500 -79.6394 89.4006 12.545 89.4006 24.6525 -0.0983368 12.545 -0.0983368 -5.09888 GPRESSAVG: 49563500 -81.0041 90.5779 13.806 89.9313 23.5275 0.346594 13.4877 1.36756 -4.4377 TIMING: 49563500 CPU: 75079.8, 0.00883402/step Wall: 75079.8, 0.00883402/step, 1.07113 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49563500 1896.8577 10465.3320 6833.5087 91.8581 -68083.5362 -446.6214 0.0000 0.0000 22047.1229 -27195.4781 311.5590 -49242.6010 -27018.1807 311.5306 12.3299 71.2617 309829.3670 -20.0286 -20.6381 LDB: ============= START OF LOAD BALANCING ============== 75083.5 LDB: ============== END OF LOAD BALANCING =============== 75083.5 LDB: =============== DONE WITH MIGRATION ================ 75083.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75083.9 LDB: Largest compute 2534 load 0.039066 is 13.0% of average load 0.300447 LDB: Average compute 0.011356 is 3.8% of average load 0.300447 LDB: TIME 75083.9 LOAD: AVG 0.300447 MAX 0.324901 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75083.9 LOAD: AVG 0.300447 MAX 0.324901 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75083.9 LOAD: AVG 0.300447 MAX 0.31714 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75083.9 LDB: =============== DONE WITH MIGRATION ================ 75083.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49564000 -634.681 -85.1319 144.762 -85.1319 -58.4978 -206.298 144.762 -206.298 -345.737 GPRESSURE: 49564000 -614.156 -196.642 189.584 -121.035 -80.6251 -181.014 -45.0531 -438.754 -265.605 PRESSAVG: 49564000 -38.84 35.138 0.0914058 35.138 20.85 -25.2349 0.0914058 -25.2349 4.74529 GPRESSAVG: 49564000 -39.9069 34.2809 1.31726 36.7017 20.8551 -26.1541 -2.74193 -27.7515 3.89227 TIMING: 49564000 CPU: 75084.3, 0.00891606/step Wall: 75084.3, 0.00891606/step, 1.07983 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49564000 1871.7315 10445.9208 6834.0151 79.9460 -67599.3449 -782.2894 0.0000 0.0000 21857.8022 -27292.2186 308.8836 -49150.0208 -27120.3789 311.8125 -346.3053 -320.1290 311181.1152 -4.4149 -5.0532 PRESSURE: 49564500 -362.145 117.638 -331.261 117.638 -182.282 -53.1196 -331.261 -53.1196 -7.39875 GPRESSURE: 49564500 -326.429 -180.864 -479.893 -32.8679 -87.843 -108.988 -500.031 -231.176 -67.4914 PRESSAVG: 49564500 -35.0034 34.9739 -13.1821 34.9739 13.1005 68.2168 -13.1821 68.2168 25.9702 GPRESSAVG: 49564500 -34.0788 37.3696 -14.7871 33.4278 13.3263 68.7124 -13.2989 67.5766 24.471 TIMING: 49564500 CPU: 75088.7, 0.00888497/step Wall: 75088.7, 0.00888497/step, 1.07483 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49564500 1887.2770 10343.5111 6870.3587 78.5174 -67705.4829 -686.8952 0.0000 0.0000 21879.0493 -27333.6645 309.1839 -49212.7138 -27168.2264 310.3840 -183.9420 -160.5879 310443.5999 1.3558 1.2395 WRITING COORDINATES TO DCD FILE AT STEP 49565000 WRITING COORDINATES TO RESTART FILE AT STEP 49565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49565000 210.077 20.6054 -92.5727 20.6054 89.3678 -137.456 -92.5727 -137.456 491.976 GPRESSURE: 49565000 225.129 -2.84899 -261.134 -44.6738 180.684 -116.645 -39.9936 -102.922 374.086 PRESSAVG: 49565000 57.1062 37.975 -17.3238 37.975 -25.8724 -55.8548 -17.3238 -55.8548 -9.38991 GPRESSAVG: 49565000 57.6 38.6177 -16.8283 37.4994 -25.6658 -55.9255 -16.8517 -54.2816 -11.1593 TIMING: 49565000 CPU: 75093.1, 0.00889361/step Wall: 75093.1, 0.00889361/step, 1.07464 hours remaining, 3769.523438 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: 49565000 1820.9344 10272.6651 6794.2023 82.8471 -67912.8940 -556.3222 0.0000 0.0000 21990.6373 -27507.9300 310.7608 -49498.5673 -27334.6183 310.1022 263.8069 259.9666 310381.0306 7.2813 6.9250 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49565000 WRITING VELOCITIES TO RESTART FILE AT STEP 49565000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 75097.8 LDB: ============== END OF LOAD BALANCING =============== 75097.8 LDB: =============== DONE WITH MIGRATION ================ 75097.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75098.2 LDB: Largest compute 112 load 0.037755 is 12.6% of average load 0.299567 LDB: Average compute 0.011357 is 3.8% of average load 0.299567 LDB: TIME 75098.2 LOAD: AVG 0.299567 MAX 0.324025 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75098.2 LOAD: AVG 0.299567 MAX 0.324025 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75098.2 LOAD: AVG 0.299567 MAX 0.316998 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75098.2 LDB: =============== DONE WITH MIGRATION ================ 75098.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49565500 -683.034 50.486 330.596 50.486 -777.557 401.938 330.596 401.938 -416.179 GPRESSURE: 49565500 -629.471 133.716 291.093 -3.39811 -821.29 316.243 368.106 381.634 -395.684 PRESSAVG: 49565500 -23.2946 92.8483 -1.17809 92.8483 -22.7475 -10.878 -1.17809 -10.878 2.71838 GPRESSAVG: 49565500 -21.2731 91.2004 -0.572315 91.3843 -22.5633 -11.7511 -1.05827 -10.5444 0.890893 TIMING: 49565500 CPU: 75097.6, 0.00898404/step Wall: 75097.6, 0.00898403/step, 1.08432 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49565500 1894.6555 10327.0622 6889.9324 79.3475 -67905.7278 -806.6218 0.0000 0.0000 22091.8324 -27429.5196 312.1908 -49521.3520 -27249.5084 310.0803 -625.5897 -615.4816 310408.2804 -14.4413 -14.3152 PRESSURE: 49566000 10.7208 299.935 219.025 299.935 29.8984 -126.241 219.025 -126.241 -92.7586 GPRESSURE: 49566000 -41.2352 485.526 -6.86179 224.491 119.659 -224.338 282.799 -345.801 -25.0792 PRESSAVG: 49566000 9.49288 22.0181 11.4951 22.0181 -11.8686 39.5446 11.4951 39.5446 27.1626 GPRESSAVG: 49566000 9.36922 25.8156 10.7671 20.2982 -12.0435 37.919 12.4318 41.3033 26.5585 TIMING: 49566000 CPU: 75102.1, 0.00898253/step Wall: 75102.1, 0.00898253/step, 1.08289 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49566000 1857.9698 10359.0214 6876.4144 74.7875 -67928.4549 -685.4895 0.0000 0.0000 21714.7552 -27730.9961 306.8622 -49445.7513 -27547.5064 308.7304 -17.3798 17.7816 310887.9402 8.2623 7.9614 PRESSURE: 49566500 68.6998 339.265 -45.0813 339.265 757.408 -260.093 -45.0813 -260.093 195.384 GPRESSURE: 49566500 184.952 236.591 -34.812 296.729 704.466 -62.8346 -187.627 -80.8857 159.185 PRESSAVG: 49566500 -10.8491 5.96885 25.1907 5.96885 50.8112 -33.7572 25.1907 -33.7572 -5.47949 GPRESSAVG: 49566500 -11.1483 5.04951 24.5215 6.3255 50.647 -33.1211 24.4581 -33.3413 -6.1543 TIMING: 49566500 CPU: 75106.6, 0.00890148/step Wall: 75106.6, 0.00890148/step, 1.07189 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49566500 1889.1968 10268.8764 6822.3931 78.6077 -67961.8289 -503.3541 0.0000 0.0000 22057.7676 -27348.3414 311.7095 -49406.1090 -27179.2083 309.8632 340.4973 349.5346 310858.2382 11.4942 11.1148 LDB: ============= START OF LOAD BALANCING ============== 75112.1 LDB: ============== END OF LOAD BALANCING =============== 75112.1 LDB: =============== DONE WITH MIGRATION ================ 75112.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75112.4 LDB: Largest compute 280 load 0.037685 is 12.6% of average load 0.298938 LDB: Average compute 0.011323 is 3.8% of average load 0.298938 LDB: TIME 75112.4 LOAD: AVG 0.298938 MAX 0.327473 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75112.4 LOAD: AVG 0.298938 MAX 0.327473 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75112.4 LOAD: AVG 0.298938 MAX 0.316695 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75112.4 LDB: =============== DONE WITH MIGRATION ================ 75112.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49567000 -170.635 -134.81 -54.5261 -134.81 -230.777 89.7864 -54.5261 89.7864 -717.204 GPRESSURE: 49567000 -144.588 108.216 -5.92208 -194.953 -183.284 -3.22863 -105.142 290.81 -734.046 PRESSAVG: 49567000 44.2108 4.89542 -0.720726 4.89542 35.6994 29.259 -0.720726 29.259 11.843 GPRESSAVG: 49567000 43.9798 7.65761 -1.16 5.43339 36.5859 29.7686 0.195136 27.2525 11.0816 TIMING: 49567000 CPU: 75111, 0.00886005/step Wall: 75111, 0.00886005/step, 1.06567 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49567000 1870.0580 10310.2465 6824.1125 92.5607 -67865.5578 -675.6020 0.0000 0.0000 21937.7168 -27506.4652 310.0130 -49444.1820 -27328.5095 309.5058 -372.8719 -353.9723 311129.2686 30.5844 30.5491 PRESSURE: 49567500 177.958 405.556 -156.684 405.556 297.662 177.32 -156.684 177.32 289.444 GPRESSURE: 49567500 191.664 246.45 -184.984 271.373 310.052 151.538 -244.872 -96.0369 376.592 PRESSAVG: 49567500 -23.1131 29.0842 -81.9012 29.0842 -0.66557 -31.642 -81.9012 -31.642 20.233 GPRESSAVG: 49567500 -20.4291 28.7301 -82.3504 29.6537 -1.78409 -32.7825 -79.7616 -31.0255 21.7149 TIMING: 49567500 CPU: 75115.4, 0.00886664/step Wall: 75115.4, 0.00886664/step, 1.06523 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49567500 1852.3517 10270.4687 6805.6200 74.0064 -68049.0660 -495.8366 0.0000 0.0000 22025.8296 -27516.6262 311.2581 -49542.4559 -27338.1655 309.0412 255.0213 292.7694 309981.1873 -1.1819 -0.1661 PRESSURE: 49568000 31.5006 -213.101 -346.899 -213.101 178.477 46.6831 -346.899 46.6831 271.391 GPRESSURE: 49568000 202.976 -261.288 -336.858 -78.9114 34.3651 -111.218 -248.326 93.5292 306.784 PRESSAVG: 49568000 -9.6171 -16.4479 1.10428 -16.4479 18.2897 10.2535 1.10428 10.2535 -42.1668 GPRESSAVG: 49568000 -10.4832 -16.9703 1.21078 -16.2199 17.0172 9.11342 -0.470985 11.921 -42.9793 TIMING: 49568000 CPU: 75119.8, 0.00880558/step Wall: 75119.8, 0.00880558/step, 1.05667 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49568000 1874.3158 10310.3320 6816.2289 91.2458 -67885.8412 -609.4993 0.0000 0.0000 22051.8242 -27351.3938 311.6255 -49403.2180 -27173.1055 310.1963 160.4563 181.3748 310846.2165 -11.1648 -12.1485 PRESSURE: 49568500 -745.403 -70.98 332.536 -70.98 -1398.94 116.623 332.536 116.623 -791.081 GPRESSURE: 49568500 -783.321 -143.865 232.567 -3.72744 -1191.96 165.444 148.296 -79.2869 -829.107 PRESSAVG: 49568500 26.0812 15.2478 -57.8949 15.2478 -37.2561 -29.6546 -57.8949 -29.6546 27.8096 GPRESSAVG: 49568500 27.7268 14.5867 -56.8036 15.3075 -37.6235 -27.9781 -58.8047 -31.1251 26.8032 TIMING: 49568500 CPU: 75124.3, 0.00881972/step Wall: 75124.3, 0.00881972/step, 1.05714 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49568500 1868.6696 10292.3528 6837.9850 79.7300 -67739.0465 -656.4409 0.0000 0.0000 21941.1757 -27375.5741 310.0618 -49316.7498 -27209.4271 309.5909 -978.4744 -934.7951 311968.3391 5.5449 5.6355 LDB: ============= START OF LOAD BALANCING ============== 75126.2 LDB: ============== END OF LOAD BALANCING =============== 75126.2 LDB: =============== DONE WITH MIGRATION ================ 75126.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75126.6 LDB: Largest compute 2477 load 0.039997 is 13.4% of average load 0.299140 LDB: Average compute 0.011287 is 3.8% of average load 0.299140 LDB: TIME 75126.6 LOAD: AVG 0.29914 MAX 0.319747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75126.6 LOAD: AVG 0.29914 MAX 0.319747 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75126.6 LOAD: AVG 0.29914 MAX 0.315613 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75126.6 LDB: =============== DONE WITH MIGRATION ================ 75126.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49569000 209.258 173.361 116.732 173.361 48.2727 174.204 116.732 174.204 19.0631 GPRESSURE: 49569000 155.768 -13.8557 43.8576 -138.127 178.822 216.964 250.146 132.847 15.5633 PRESSAVG: 49569000 -1.99481 -96.6215 27.2059 -96.6215 -6.16276 -1.83807 27.2059 -1.83807 -1.53316 GPRESSAVG: 49569000 -2.18431 -95.6811 24.6634 -96.5963 -5.62691 -2.61738 29.4719 -0.328646 -1.01932 TIMING: 49569000 CPU: 75128.7, 0.00890116/step Wall: 75128.7, 0.00890117/step, 1.06567 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49569000 1905.5457 10320.6524 6838.6037 85.1975 -67772.5445 -612.9379 0.0000 0.0000 21764.5069 -27470.9762 307.5652 -49235.4832 -27306.7392 309.4504 92.1979 116.7180 311444.9393 -3.2302 -2.9435 PRESSURE: 49569500 -540.207 -108.594 -345.098 -108.594 172.601 457.071 -345.098 457.071 251.564 GPRESSURE: 49569500 -505.833 -129.923 -211.508 -222.22 160.006 437.493 -304.47 279.226 311.384 PRESSAVG: 49569500 -18.6957 -38.4137 -17.2147 -38.4137 20.1405 15.0923 -17.2147 15.0923 -3.76007 GPRESSAVG: 49569500 -19.346 -36.5751 -16.443 -39.0154 18.514 15.3727 -18.838 14.8026 -4.56882 TIMING: 49569500 CPU: 75133.1, 0.00884995/step Wall: 75133.1, 0.00884995/step, 1.05831 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49569500 1861.8478 10335.6431 6833.6606 85.7199 -67653.0862 -730.2756 0.0000 0.0000 21764.8234 -27501.6670 307.5697 -49266.4904 -27329.4266 309.6486 -38.6806 -11.4809 309617.6925 -0.7717 -1.8003 WRITING COORDINATES TO DCD FILE AT STEP 49570000 WRITING COORDINATES TO RESTART FILE AT STEP 49570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49570000 -160.084 164.082 295.169 164.082 -253.619 141.146 295.169 141.146 -111.468 GPRESSURE: 49570000 -161.253 306.978 278.263 -55.8201 -298.991 78.3569 291.595 -29.2656 -99.0044 PRESSAVG: 49570000 41.8127 -18.2362 18.7103 -18.2362 42.0316 50.3875 18.7103 50.3875 8.09351 GPRESSAVG: 49570000 43.0781 -19.2977 19.7487 -18.1638 41.1718 52.8871 19.4188 50.5452 7.7864 TIMING: 49570000 CPU: 75137.6, 0.0088511/step Wall: 75137.6, 0.0088511/step, 1.05721 hours remaining, 3769.523438 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: 49570000 1818.3110 10265.1721 6852.8531 82.6216 -67771.4035 -616.8237 0.0000 0.0000 21890.4528 -27478.8166 309.3450 -49369.2693 -27307.5453 309.2551 -175.0570 -186.4161 311642.8441 30.6459 30.6788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49570000 LDB: ============= START OF LOAD BALANCING ============== 75140.4 LDB: ============== END OF LOAD BALANCING =============== 75140.4 LDB: =============== DONE WITH MIGRATION ================ 75140.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75140.7 LDB: Largest compute 118 load 0.042459 is 14.2% of average load 0.298257 LDB: Average compute 0.011308 is 3.8% of average load 0.298257 LDB: TIME 75140.7 LOAD: AVG 0.298257 MAX 0.319258 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75140.7 LOAD: AVG 0.298257 MAX 0.319258 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75140.7 LOAD: AVG 0.298257 MAX 0.315486 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75140.7 LDB: =============== DONE WITH MIGRATION ================ 75140.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49570500 247.06 -319.148 -122.415 -319.148 643.968 -40.1893 -122.415 -40.1893 -204.801 GPRESSURE: 49570500 365.314 -296.409 -119.448 -5.5762 591.16 -33.8512 -162.909 27.7376 -220.433 PRESSAVG: 49570500 46.4403 -34.7213 38.3507 -34.7213 -35.9208 -11.7485 38.3507 -11.7485 8.66439 GPRESSAVG: 49570500 46.3824 -35.5927 36.7739 -33.2226 -36.5913 -10.3695 38.22 -11.0775 8.51835 TIMING: 49570500 CPU: 75142, 0.00884446/step Wall: 75142, 0.00884446/step, 1.05519 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49570500 1870.0794 10354.6312 6863.8524 77.9334 -67865.6031 -636.2677 0.0000 0.0000 21919.8199 -27415.5546 309.7600 -49335.3745 -27238.7479 308.2507 228.7427 245.3472 309950.0165 6.3946 6.1032 PRESSURE: 49571000 190.048 -165.798 82.6713 -165.798 413.187 394.409 82.6713 394.409 -251.332 GPRESSURE: 49571000 351.85 -122.382 70.5193 -222.589 347.22 325.398 102.848 521.534 -279.266 PRESSAVG: 49571000 12.5872 1.66403 15.3009 1.66403 14.284 4.72092 15.3009 4.72092 8.62048 GPRESSAVG: 49571000 12.8404 1.62273 13.5269 0.200915 14.3867 4.08962 16.8067 2.92223 8.45492 TIMING: 49571000 CPU: 75146.4, 0.00883286/step Wall: 75146.4, 0.00883286/step, 1.05258 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49571000 1882.3373 10209.9085 6859.8169 78.6242 -67776.6664 -495.5320 0.0000 0.0000 21832.6046 -27408.9068 308.5276 -49241.5114 -27241.2507 309.8226 117.3013 139.9346 310584.1826 11.8306 11.8940 PRESSURE: 49571500 -202.502 -187.436 542.04 -187.436 -435.424 -58.8655 542.04 -58.8655 -475.096 GPRESSURE: 49571500 -167.86 -62.8724 395.085 -282.411 -482.793 -279.868 506.786 40.9873 -470.303 PRESSAVG: 49571500 29.2053 -19.007 -3.78405 -19.007 12.2401 30.2845 -3.78405 30.2845 -1.86179 GPRESSAVG: 49571500 31.102 -18.5302 0.224486 -19.6739 11.9052 30.1171 -2.95416 33.6696 -2.82726 TIMING: 49571500 CPU: 75150.8, 0.00881195/step Wall: 75150.8, 0.00881195/step, 1.04887 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49571500 1852.1773 10411.6074 6852.0768 82.4459 -67609.2048 -792.2773 0.0000 0.0000 21799.1616 -27404.0131 308.0550 -49203.1747 -27231.9846 309.5249 -371.0075 -373.6520 310927.5781 13.1945 13.3933 LDB: ============= START OF LOAD BALANCING ============== 75154.5 LDB: ============== END OF LOAD BALANCING =============== 75154.5 LDB: =============== DONE WITH MIGRATION ================ 75154.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75154.9 LDB: Largest compute 280 load 0.041320 is 13.8% of average load 0.299812 LDB: Average compute 0.011342 is 3.8% of average load 0.299812 LDB: TIME 75154.9 LOAD: AVG 0.299812 MAX 0.325805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75154.9 LOAD: AVG 0.299812 MAX 0.325805 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75154.9 LOAD: AVG 0.299812 MAX 0.317663 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75154.9 LDB: =============== DONE WITH MIGRATION ================ 75154.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49572000 156.027 33.8539 -346.669 33.8539 244.719 26.3217 -346.669 26.3217 -10.3153 GPRESSURE: 49572000 73.5239 183.375 -307.833 263.266 420.674 -80.1758 -38.021 548.317 -93.0881 PRESSAVG: 49572000 -32.0018 7.18818 54.4118 7.18818 32.7211 -15.1163 54.4118 -15.1163 2.89486 GPRESSAVG: 49572000 -33.2143 8.79847 53.411 6.72646 33.0785 -14.1338 54.7176 -14.7127 3.3648 TIMING: 49572000 CPU: 75155.2, 0.00885591/step Wall: 75155.2, 0.00885591/step, 1.05287 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49572000 1815.6644 10324.3096 6855.3297 78.3482 -67961.6601 -550.0533 0.0000 0.0000 22050.5858 -27387.4756 311.6080 -49438.0614 -27215.5552 309.5655 130.1436 133.7031 311153.1056 1.2047 1.0763 PRESSURE: 49572500 176.707 -107.742 159.432 -107.742 -122.822 -14.3354 159.432 -14.3354 -711.015 GPRESSURE: 49572500 -20.5388 -136.433 306.603 14.1036 -62.0112 -167.75 106.469 -251.039 -584.264 PRESSAVG: 49572500 -51.6248 -30.65 33.2005 -30.65 13.0711 34.086 33.2005 34.086 12.3345 GPRESSAVG: 49572500 -54.4454 -31.6138 33.568 -28.093 13.156 33.207 29.2172 33.2869 11.94 TIMING: 49572500 CPU: 75159.6, 0.00880893/step Wall: 75159.6, 0.00880893/step, 1.04606 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49572500 1891.1512 10357.2635 6844.1351 100.9232 -67871.5612 -684.6812 0.0000 0.0000 21821.0497 -27541.7197 308.3643 -49362.7694 -27353.2352 309.8937 -219.0433 -222.2714 310246.7275 -8.7397 -9.7831 PRESSURE: 49573000 -343.497 233.609 262.256 233.609 417.004 -131.24 262.256 -131.24 399.659 GPRESSURE: 49573000 -218.069 251.03 163.031 267.534 361.395 -0.321109 317.771 -193.37 440.125 PRESSAVG: 49573000 -55.9946 -3.63916 50.2239 -3.63916 74.6183 17.5817 50.2239 17.5817 25.9271 GPRESSAVG: 49573000 -56.8582 -2.92713 50.4808 -4.76582 74.0334 20.81 51.225 15.6778 24.0949 TIMING: 49573000 CPU: 75164.1, 0.00883768/step Wall: 75164.1, 0.00883768/step, 1.04825 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49573000 1866.2807 10414.8724 6851.7057 82.9900 -67878.5689 -525.3955 0.0000 0.0000 22078.0194 -27110.0963 311.9956 -49188.1157 -26932.3055 310.0916 157.7221 194.4835 311928.0989 14.8503 13.7567 LDB: ============= START OF LOAD BALANCING ============== 75168.7 LDB: ============== END OF LOAD BALANCING =============== 75168.7 LDB: =============== DONE WITH MIGRATION ================ 75168.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75169 LDB: Largest compute 124 load 0.039593 is 13.2% of average load 0.299352 LDB: Average compute 0.011346 is 3.8% of average load 0.299352 LDB: TIME 75169 LOAD: AVG 0.299352 MAX 0.320831 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75169 LOAD: AVG 0.299352 MAX 0.320831 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75169 LOAD: AVG 0.299352 MAX 0.316542 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75169 LDB: =============== DONE WITH MIGRATION ================ 75169 Info: useSync: 1 useProxySync: 0 PRESSURE: 49573500 277.807 147.26 78.5247 147.26 589.02 -217.584 78.5247 -217.584 14.442 GPRESSURE: 49573500 389.026 307.772 53.4654 207.732 656.566 -155.672 -6.66211 -341.823 -67.7545 PRESSAVG: 49573500 -26.7948 23.0558 -3.54972 23.0558 57.948 -42.9118 -3.54972 -42.9118 -21.4497 GPRESSAVG: 49573500 -26.3608 22.8418 -3.82161 25.5868 55.7927 -42.9623 -3.155 -41.2206 -20.5285 TIMING: 49573500 CPU: 75168.5, 0.00890926/step Wall: 75168.5, 0.00890926/step, 1.0555 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49573500 1924.5279 10329.2896 6815.5574 80.4150 -67862.7149 -579.1816 0.0000 0.0000 22041.4099 -27250.6967 311.4783 -49292.1066 -27073.8930 311.2669 293.7564 325.9458 311337.2772 3.2345 2.9678 PRESSURE: 49574000 -477.134 -97.861 213.235 -97.861 -56.3379 -107.235 213.235 -107.235 351.195 GPRESSURE: 49574000 -353.853 235.069 131.146 -187.178 31.4447 -144.651 212.291 -25.1815 149.279 PRESSAVG: 49574000 -79.6402 -26.1547 21.8492 -26.1547 51.3596 -32.5213 21.8492 -32.5213 12.1714 GPRESSAVG: 49574000 -79.8392 -24.4761 19.0536 -27.2165 52.3836 -33.4271 21.2627 -32.8068 11.7003 TIMING: 49574000 CPU: 75172.9, 0.00884528/step Wall: 75172.9, 0.00884528/step, 1.04669 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49574000 1874.5560 10423.8220 6782.8569 73.4795 -67554.1170 -835.7668 0.0000 0.0000 22168.6916 -27066.4778 313.2770 -49235.1694 -26905.8195 310.9045 -60.7591 -57.7099 311129.6376 -5.3697 -5.2517 PRESSURE: 49574500 57.6611 216.508 -141.315 216.508 335.644 14.3767 -141.315 14.3767 613.844 GPRESSURE: 49574500 169.655 193.546 -151.574 338.617 319.014 75.2411 87.1851 -88.4356 522.935 PRESSAVG: 49574500 23.9986 36.0139 34.3352 36.0139 17.4756 -54.3447 34.3352 -54.3447 -12.028 GPRESSAVG: 49574500 25.3922 34.6981 36.1879 37.8492 16.8952 -51.9874 32.7275 -54.1306 -12.0841 TIMING: 49574500 CPU: 75177.3, 0.00881306/step Wall: 75177.3, 0.00881306/step, 1.04165 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49574500 1864.9909 10305.5395 6786.4089 87.2878 -68068.4617 -395.9956 0.0000 0.0000 21977.1668 -27443.0634 310.5704 -49420.2302 -27265.7723 309.3811 335.7162 337.2014 309971.2451 9.8154 10.0678 LDB: ============= START OF LOAD BALANCING ============== 75182.8 LDB: ============== END OF LOAD BALANCING =============== 75182.8 LDB: =============== DONE WITH MIGRATION ================ 75182.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75183.2 LDB: Largest compute 280 load 0.040825 is 13.7% of average load 0.298988 LDB: Average compute 0.011312 is 3.8% of average load 0.298988 LDB: TIME 75183.2 LOAD: AVG 0.298988 MAX 0.319331 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75183.2 LOAD: AVG 0.298988 MAX 0.319331 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75183.2 LOAD: AVG 0.298988 MAX 0.316387 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75183.2 LDB: =============== DONE WITH MIGRATION ================ 75183.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49575000 243.433 -304.001 -390.945 -304.001 129.168 268.883 -390.945 268.883 356.15 GPRESSURE: 49575000 212.401 -247.985 -231.14 -43.7264 87.7165 239.549 -455.286 212.838 453.185 PRESSAVG: 49575000 -37.6755 98.9953 6.24024 98.9953 32.981 57.6392 6.24024 57.6392 -2.07741 GPRESSAVG: 49575000 -36.366 101.016 7.92492 98.5259 33.1037 55.6876 6.29624 58.6787 -3.41951 TIMING: 49575000 CPU: 75181.8, 0.00887308/step Wall: 75181.8, 0.00887308/step, 1.04752 hours remaining, 3769.523438 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: 49575000 1845.5900 10363.4699 6799.7546 80.4457 -67720.1724 -515.7148 0.0000 0.0000 21797.2919 -27349.3351 308.0285 -49146.6270 -27178.2904 309.4107 242.9169 251.1009 313056.8260 -2.2573 -2.2273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49575000 WRITING COORDINATES TO DCD FILE AT STEP 49575000 WRITING COORDINATES TO RESTART FILE AT STEP 49575000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49575500 120.951 120.108 429.42 120.108 -177.533 669.242 429.42 669.242 -421.897 GPRESSURE: 49575500 67.306 -33.553 218.749 87.2653 -117.404 593.112 391.977 320.481 -366.223 PRESSAVG: 49575500 -28.4935 0.857554 -18.902 0.857554 5.02261 35.0743 -18.902 35.0743 6.22887 GPRESSAVG: 49575500 -30.7367 0.346213 -20.5729 1.02024 5.30248 36.984 -19.7869 34.0501 5.95997 TIMING: 49575500 CPU: 75186.2, 0.00887543/step Wall: 75186.2, 0.00887543/step, 1.04656 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49575500 1838.8771 10256.1914 6847.4213 72.3154 -67555.5555 -664.2719 0.0000 0.0000 21848.3212 -27356.7009 308.7497 -49205.0222 -27192.2444 308.6167 -159.4929 -138.7734 310841.9962 -5.7473 -6.4914 PRESSURE: 49576000 289.927 615.627 -102.098 615.627 85.6347 2.08294 -102.098 2.08294 117.279 GPRESSURE: 49576000 182.997 455.399 89.444 412.698 77.0858 38.6574 -222.772 -133.711 231.161 PRESSAVG: 49576000 -21.2257 19.264 20.3455 19.264 24.6892 -13.3541 20.3455 -13.3541 3.10442 GPRESSAVG: 49576000 -19.8717 18.027 19.3134 20.2044 24.5105 -13.0885 17.663 -12.0596 5.312 TIMING: 49576000 CPU: 75190.6, 0.00883885/step Wall: 75190.6, 0.00883885/step, 1.04102 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49576000 1842.1856 10322.9501 6812.5871 77.9068 -67720.4859 -603.0230 0.0000 0.0000 21856.6577 -27411.2217 308.8675 -49267.8794 -27243.1115 309.3369 164.2801 163.7480 311483.3261 2.1893 3.3169 PRESSURE: 49576500 -199.606 -99.6184 356.512 -99.6184 -403.783 -414.615 356.512 -414.615 386.1 GPRESSURE: 49576500 -282.257 -217.847 341.17 87.931 -238.317 -319.485 257.641 -187.579 328.54 PRESSAVG: 49576500 20.9297 43.0703 79.0985 43.0703 -2.82649 -37.7954 79.0985 -37.7954 -15.6874 GPRESSAVG: 49576500 18.7346 44.0725 79.4257 42.5809 -3.9296 -40.4835 78.3837 -36.6297 -15.5031 TIMING: 49576500 CPU: 75195, 0.00880804/step Wall: 75195, 0.00880804/step, 1.03617 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49576500 1908.6711 10394.1043 6807.3949 83.6795 -67804.5300 -552.6170 0.0000 0.0000 22029.4245 -27133.8727 311.3089 -49163.2972 -26957.7482 309.8062 -72.4297 -64.0116 311489.4003 0.8053 -0.2327 LDB: ============= START OF LOAD BALANCING ============== 75197 LDB: ============== END OF LOAD BALANCING =============== 75197 LDB: =============== DONE WITH MIGRATION ================ 75197 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75197.3 LDB: Largest compute 280 load 0.041824 is 14.0% of average load 0.299565 LDB: Average compute 0.011343 is 3.8% of average load 0.299565 LDB: TIME 75197.3 LOAD: AVG 0.299565 MAX 0.325346 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75197.3 LOAD: AVG 0.299565 MAX 0.325346 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75197.3 LOAD: AVG 0.299565 MAX 0.316407 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75197.3 LDB: =============== DONE WITH MIGRATION ================ 75197.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49577000 -375.319 67.8483 -110.032 67.8483 -123.51 125.607 -110.032 125.607 342.765 GPRESSURE: 49577000 -265.77 164.892 -61.0689 29.0751 -101.777 255.449 -213.78 191.062 352.852 PRESSAVG: 49577000 -56.8648 43.8793 42.713 43.8793 101.279 -75.0731 42.713 -75.0731 27.9897 GPRESSAVG: 49577000 -57.8228 44.4418 42.9149 40.989 101.245 -73.6259 43.6672 -75.6411 27.5753 TIMING: 49577000 CPU: 75199.4, 0.00882082/step Wall: 75199.4, 0.00882082/step, 1.03645 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49577000 1916.4009 10463.2448 6824.7028 79.7958 -67719.5411 -586.2923 0.0000 0.0000 21822.1510 -27199.5380 308.3798 -49021.6891 -27031.1421 310.9218 -52.0211 -4.8982 311391.7022 24.1347 23.6660 PRESSURE: 49577500 41.929 344.793 -276.128 344.793 497.103 -169.415 -276.128 -169.415 -933.585 GPRESSURE: 49577500 18.9751 415.833 -326.665 229.141 550.124 -181.064 -175.429 -76.2309 -892.187 PRESSAVG: 49577500 -41.403 4.43646 2.0771 4.43646 39.1076 -23.2229 2.0771 -23.2229 22.9025 GPRESSAVG: 49577500 -38.6498 3.89097 1.3892 4.32315 39.092 -25.3745 2.66811 -24.1074 24.9962 TIMING: 49577500 CPU: 75203.8, 0.00880338/step Wall: 75203.8, 0.00880338/step, 1.03317 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49577500 1807.2865 10368.4645 6818.7725 78.4379 -67748.5796 -631.4388 0.0000 0.0000 21897.2893 -27409.7678 309.4417 -49307.0570 -27236.6751 309.6667 -131.5178 -107.6960 312702.2102 6.8690 8.4795 PRESSURE: 49578000 280.506 68.2692 -396.024 68.2692 222.948 -41.9786 -396.024 -41.9786 -257.19 GPRESSURE: 49578000 170.065 42.548 -399.064 -14.9034 465.139 44.2032 -264.133 82.9326 -353.436 PRESSAVG: 49578000 -10.3756 59.5206 -25.1518 59.5206 4.58467 -28.2799 -25.1518 -28.2799 -14.307 GPRESSAVG: 49578000 -10.2475 58.741 -21.6056 60.9651 4.12269 -28.9752 -26.8058 -27.9174 -15.1965 TIMING: 49578000 CPU: 75208.3, 0.00885101/step Wall: 75208.3, 0.00885101/step, 1.03753 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49578000 1862.8487 10449.2393 6850.3226 87.7588 -68092.7973 -445.2030 0.0000 0.0000 21934.4761 -27353.3549 309.9672 -49287.8310 -27177.3975 309.2166 82.0880 93.9226 310882.5547 -6.6993 -7.1071 LDB: ============= START OF LOAD BALANCING ============== 75211.1 LDB: ============== END OF LOAD BALANCING =============== 75211.1 LDB: =============== DONE WITH MIGRATION ================ 75211.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75211.5 LDB: Largest compute 2551 load 0.039208 is 13.1% of average load 0.299984 LDB: Average compute 0.011350 is 3.8% of average load 0.299984 LDB: TIME 75211.5 LOAD: AVG 0.299984 MAX 0.325811 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75211.5 LOAD: AVG 0.299984 MAX 0.325811 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75211.5 LOAD: AVG 0.299984 MAX 0.316005 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75211.5 LDB: =============== DONE WITH MIGRATION ================ 75211.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49578500 -90.2051 -214.914 149.94 -214.914 108.101 314.96 149.94 314.96 -427.071 GPRESSURE: 49578500 -42.9088 -104.527 110.275 -271.462 127.507 185.314 390.124 169.543 -388.057 PRESSAVG: 49578500 -37.3917 3.86303 17.0443 3.86303 26.2344 -4.86872 17.0443 -4.86872 -10.1603 GPRESSAVG: 49578500 -38.8482 3.51826 14.5597 3.47032 26.4098 -4.94958 18.4699 -5.0231 -11.5913 TIMING: 49578500 CPU: 75212.7, 0.00888203/step Wall: 75212.7, 0.00888203/step, 1.03994 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49578500 1851.2395 10350.4095 6772.0075 89.0130 -67710.5490 -686.4699 0.0000 0.0000 21848.1038 -27486.2455 308.7466 -49334.3493 -27301.9547 310.0618 -136.3918 -101.1531 310648.2609 -7.1059 -8.0099 PRESSURE: 49579000 69.5743 -22.2977 -178.255 -22.2977 330.05 -87.3484 -178.255 -87.3484 -200.53 GPRESSURE: 49579000 245.195 -127.215 -230.957 165.818 183.86 3.32446 -194.825 63.4272 -173.536 PRESSAVG: 49579000 -42.782 -42.1979 18.8429 -42.1979 82.4114 -67.315 18.8429 -67.315 29.8858 GPRESSAVG: 49579000 -41.7648 -40.2038 16.958 -41.7024 83.9558 -67.2935 19.0168 -66.4807 31.1638 TIMING: 49579000 CPU: 75217.1, 0.00882469/step Wall: 75217.1, 0.00882469/step, 1.032 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49579000 1855.9053 10359.5315 6807.0216 83.8847 -67870.0863 -576.5406 0.0000 0.0000 21846.3656 -27493.9183 308.7220 -49340.2838 -27315.0082 307.8287 66.3647 85.1730 310666.9364 23.1717 24.4516 PRESSURE: 49579500 -129.423 -242.014 33.5953 -242.014 -253.797 238.33 33.5953 238.33 -55.2025 GPRESSURE: 49579500 -166.51 -50.0943 -11.158 -76.1614 -37.8125 114.5 91.8954 371.296 -235.235 PRESSAVG: 49579500 -21.6224 -6.27009 20.3026 -6.27009 103.398 4.42468 20.3026 4.42468 -19.8262 GPRESSAVG: 49579500 -19.5826 -6.18578 18.2308 -7.02752 103.235 3.84105 22.6807 3.71453 -19.2924 TIMING: 49579500 CPU: 75221.5, 0.00883757/step Wall: 75221.5, 0.00883758/step, 1.03228 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49579500 1936.2066 10356.8848 6806.9368 89.1423 -67820.0990 -669.0625 0.0000 0.0000 21862.3243 -27437.6667 308.9475 -49299.9910 -27268.2270 310.2248 -146.1409 -146.5193 310011.7337 20.6499 21.4534 LDB: ============= START OF LOAD BALANCING ============== 75225.3 LDB: ============== END OF LOAD BALANCING =============== 75225.3 LDB: =============== DONE WITH MIGRATION ================ 75225.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75225.6 LDB: Largest compute 280 load 0.039214 is 13.1% of average load 0.299656 LDB: Average compute 0.011384 is 3.8% of average load 0.299656 LDB: TIME 75225.6 LOAD: AVG 0.299656 MAX 0.319398 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75225.6 LOAD: AVG 0.299656 MAX 0.319398 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75225.6 LOAD: AVG 0.299656 MAX 0.317438 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75225.6 LDB: =============== DONE WITH MIGRATION ================ 75225.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49580000 WRITING COORDINATES TO RESTART FILE AT STEP 49580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49580000 394.021 53.4367 527.696 53.4367 166.553 -252.175 527.696 -252.175 -103.942 GPRESSURE: 49580000 426.063 237.879 309.899 11.6574 95.4073 -242.847 286.268 -126.836 -32.6057 PRESSAVG: 49580000 -37.9638 51.7276 -1.46679 51.7276 68.8953 29.6319 -1.46679 29.6319 9.80643 GPRESSAVG: 49580000 -37.7743 52.1778 -1.372 52.9595 70.5125 30.0567 -2.89331 28.6277 10.7322 TIMING: 49580000 CPU: 75226, 0.00895034/step Wall: 75226, 0.00895034/step, 1.04421 hours remaining, 3769.523438 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: 49580000 1838.5525 10456.1494 6859.3923 79.7019 -67739.0915 -693.9706 0.0000 0.0000 21760.4496 -27438.8164 307.5079 -49199.2660 -27262.4317 309.8872 152.2109 162.9550 310195.1547 13.5793 14.4902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49580000 PRESSURE: 49580500 326.207 307.31 -618.419 307.31 -220.592 118.829 -618.419 118.829 601.845 GPRESSURE: 49580500 318.074 -63.6025 -679.805 443.47 -148.532 288.733 -457.262 337.534 586.302 PRESSAVG: 49580500 -62.3722 63.4283 -122.302 63.4283 80.0605 -2.34173 -122.302 -2.34173 11.3027 GPRESSAVG: 49580500 -60.2709 64.0235 -123.894 63.9775 79.3944 -2.6728 -122.441 -0.932078 12.3054 TIMING: 49580500 CPU: 75230.4, 0.00883499/step Wall: 75230.4, 0.00883499/step, 1.02952 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49580500 1865.9976 10526.7275 6898.9156 81.4223 -67996.8028 -601.1756 0.0000 0.0000 21955.9206 -27268.9948 310.2702 -49224.9154 -27098.0062 310.6138 235.8200 251.9480 310112.1875 9.6636 10.4763 PRESSURE: 49581000 -160.688 47.1129 -114.335 47.1129 238.858 -32.0879 -114.335 -32.0879 -83.8756 GPRESSURE: 49581000 -232.277 64.8493 -44.3021 -72.9761 510.273 -79.5583 -80.6882 -172.19 -213.832 PRESSAVG: 49581000 -37.3351 46.4816 21.5313 46.4816 45.864 25.2572 21.5313 25.2572 -6.68171 GPRESSAVG: 49581000 -37.7125 47.4324 21.7466 50.1958 45.1985 24.7955 20.5751 24.8218 -7.18658 TIMING: 49581000 CPU: 75234.9, 0.00882406/step Wall: 75234.9, 0.00882406/step, 1.02702 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49581000 1862.2901 10397.9444 6906.8588 85.3270 -68174.3248 -391.5864 0.0000 0.0000 22117.3554 -27196.1355 312.5515 -49313.4909 -27027.0221 310.8571 -1.9018 21.3880 311256.2289 0.6157 0.0998 LDB: ============= START OF LOAD BALANCING ============== 75239.4 LDB: ============== END OF LOAD BALANCING =============== 75239.4 LDB: =============== DONE WITH MIGRATION ================ 75239.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75239.8 LDB: Largest compute 280 load 0.041532 is 13.8% of average load 0.300317 LDB: Average compute 0.011341 is 3.8% of average load 0.300317 LDB: TIME 75239.8 LOAD: AVG 0.300317 MAX 0.321247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75239.8 LOAD: AVG 0.300317 MAX 0.321247 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75239.8 LOAD: AVG 0.300317 MAX 0.318011 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75239.8 LDB: =============== DONE WITH MIGRATION ================ 75239.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49581500 -523.205 318.888 244.552 318.888 -217.227 -178.195 244.552 -178.195 722.612 GPRESSURE: 49581500 -478.042 125.508 181.299 371.867 -146.299 -248.927 11.1279 -6.1399 639.108 PRESSAVG: 49581500 -34.796 46.6763 24.4536 46.6763 32.4249 48.1571 24.4536 48.1571 -2.47844 GPRESSAVG: 49581500 -32.5225 45.1588 25.6866 45.2134 33.4387 47.359 23.198 49.4828 -3.6624 TIMING: 49581500 CPU: 75239.3, 0.00881424/step Wall: 75239.3, 0.00881424/step, 1.02466 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49581500 1839.1274 10344.6251 6918.5597 81.8053 -67514.0407 -778.4890 0.0000 0.0000 21838.7646 -27269.6476 308.6146 -49108.4123 -27101.3754 311.0452 -5.9400 4.9225 312099.2251 -1.6165 -0.9154 PRESSURE: 49582000 -186.13 -376.558 -138.373 -376.558 507.481 -2.95453 -138.373 -2.95453 637.109 GPRESSURE: 49582000 -240.718 -202.028 -177.997 -290.441 462.858 308.089 -122.466 -117.741 730.214 PRESSAVG: 49582000 -24.1992 42.524 -42.1858 42.524 25.4942 3.66432 -42.1858 3.66432 11.124 GPRESSAVG: 49582000 -24.2091 41.4261 -39.2835 43.0711 26.1173 4.8487 -43.9133 3.56244 12.1631 TIMING: 49582000 CPU: 75243.7, 0.00882611/step Wall: 75243.7, 0.00882611/step, 1.02481 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49582000 1850.1969 10248.7083 6891.8250 92.8642 -67914.1428 -517.3546 0.0000 0.0000 21881.5138 -27466.3892 309.2187 -49347.9031 -27305.7923 308.7608 319.4866 317.4512 310542.6058 4.1397 4.6904 PRESSURE: 49582500 -137.866 137.835 72.1035 137.835 11.686 -8.3121 72.1035 -8.3121 -205.739 GPRESSURE: 49582500 141.502 21.9424 84.9707 93.2851 -66.1518 83.1952 -58.0642 -84.4875 -344.999 PRESSAVG: 49582500 -4.85031 60.7411 37.5088 60.7411 -27.0996 5.87775 37.5088 5.87775 7.38829 GPRESSAVG: 49582500 -4.29283 60.9413 35.4665 62.4838 -26.6112 6.53308 40.8947 6.43316 6.56908 TIMING: 49582500 CPU: 75248.1, 0.00879535/step Wall: 75248.1, 0.00879535/step, 1.02002 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49582500 1872.5494 10281.2287 6899.3575 65.4913 -67734.1868 -715.4669 0.0000 0.0000 22095.9262 -27235.1006 312.2487 -49331.0268 -27068.5079 309.3410 -110.6394 -89.8829 310951.6422 -8.1872 -8.1117 LDB: ============= START OF LOAD BALANCING ============== 75253.5 LDB: ============== END OF LOAD BALANCING =============== 75253.5 LDB: =============== DONE WITH MIGRATION ================ 75253.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75253.9 LDB: Largest compute 280 load 0.042670 is 14.2% of average load 0.300513 LDB: Average compute 0.011372 is 3.8% of average load 0.300513 LDB: TIME 75253.9 LOAD: AVG 0.300513 MAX 0.32138 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75253.9 LOAD: AVG 0.300513 MAX 0.32138 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75253.9 LOAD: AVG 0.300513 MAX 0.318419 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75253.9 LDB: =============== DONE WITH MIGRATION ================ 75253.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49583000 1.04891 -55.5702 693.267 -55.5702 549.483 198.889 693.267 198.889 -17.2793 GPRESSURE: 49583000 -110.459 64.5674 686.986 -60.7177 678.431 85.8378 722.517 41.8683 36.394 PRESSAVG: 49583000 -29.2862 31.6767 -18.7005 31.6767 87.2148 -3.08905 -18.7005 -3.08905 -30.8401 GPRESSAVG: 49583000 -30.1611 29.7212 -18.0458 28.7953 87.4713 -5.24113 -18.2229 -2.695 -31.0164 TIMING: 49583000 CPU: 75252.5, 0.00885072/step Wall: 75252.5, 0.00885072/step, 1.02521 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49583000 1876.1173 10221.7090 6871.1355 88.3980 -67691.4748 -745.3163 0.0000 0.0000 21873.9527 -27505.4786 309.1119 -49379.4313 -27336.7396 309.7419 177.7507 201.4556 309704.0311 9.0295 8.7646 PRESSURE: 49583500 184.242 291.355 100.883 291.355 -105.321 -61.8349 100.883 -61.8349 366.986 GPRESSURE: 49583500 70.2948 208.343 107.363 170.42 -3.15479 -146.333 319.58 -102.054 391.673 PRESSAVG: 49583500 -83.8164 0.598393 10.8212 0.598393 94.9607 -1.14064 10.8212 -1.14064 -23.9071 GPRESSAVG: 49583500 -84.0422 2.66881 12.2334 0.811487 94.8948 -2.88311 9.33199 0.49843 -21.8104 TIMING: 49583500 CPU: 75256.9, 0.00886563/step Wall: 75256.9, 0.00886563/step, 1.0257 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49583500 1858.2350 10284.5175 6864.3333 72.9610 -68021.2851 -413.9608 0.0000 0.0000 21881.2992 -27473.8999 309.2157 -49355.1992 -27299.8955 308.6313 148.6359 152.9375 311402.1931 -4.2543 -3.6526 PRESSURE: 49584000 -480.824 142.771 -83.3355 142.771 181.239 361.64 -83.3355 361.64 159.545 GPRESSURE: 49584000 -411.817 209.019 45.2563 48.1757 189.949 308.339 -129.484 328.713 133.746 PRESSAVG: 49584000 -35.038 27.9115 -3.0478 27.9115 18.5173 18.969 -3.0478 18.969 19.4929 GPRESSAVG: 49584000 -37.5752 24.9192 -1.53663 28.3259 19.4925 19.1703 -1.72182 15.3531 19.0869 TIMING: 49584000 CPU: 75261.3, 0.00875205/step Wall: 75261.3, 0.00875205/step, 1.01135 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49584000 1842.0133 10355.7625 6891.5490 82.0994 -67777.1672 -605.1324 0.0000 0.0000 21897.8799 -27312.9955 309.4500 -49210.8753 -27149.2501 308.8913 -46.6797 -29.3741 311755.3366 0.9907 0.3347 PRESSURE: 49584500 -94.1681 74.1076 293.812 74.1076 10.8537 -1.12075 293.812 -1.12075 299.807 GPRESSURE: 49584500 -192.812 84.4128 182.978 -58.9348 93.0349 201.417 471.79 -136.291 313.899 PRESSAVG: 49584500 -50.5317 25.5892 44.5189 25.5892 7.79824 -27.1066 44.5189 -27.1066 41.5302 GPRESSAVG: 49584500 -50.3336 25.7341 43.6161 24.8343 7.2313 -26.6655 42.8148 -26.4476 39.6005 TIMING: 49584500 CPU: 75265.7, 0.00874882/step Wall: 75265.7, 0.00874882/step, 1.00976 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49584500 1827.0301 10288.1734 6889.5142 75.8154 -67889.7521 -559.8048 0.0000 0.0000 21756.3053 -27612.7186 307.4493 -49369.0238 -27438.9403 309.2315 72.1641 71.3740 311153.8802 -0.4011 -1.1673 LDB: ============= START OF LOAD BALANCING ============== 75267.6 LDB: ============== END OF LOAD BALANCING =============== 75267.6 LDB: =============== DONE WITH MIGRATION ================ 75267.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75268 LDB: Largest compute 88 load 0.039527 is 13.2% of average load 0.299974 LDB: Average compute 0.011350 is 3.8% of average load 0.299974 LDB: TIME 75268 LOAD: AVG 0.299974 MAX 0.327018 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75268 LOAD: AVG 0.299974 MAX 0.327018 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75268 LOAD: AVG 0.299974 MAX 0.317466 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75268 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75268 WRITING COORDINATES TO DCD FILE AT STEP 49585000 WRITING COORDINATES TO RESTART FILE AT STEP 49585000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49585000 190.939 -110.884 -198.179 -110.884 152.891 160.748 -198.179 160.748 -202.425 GPRESSURE: 49585000 171.898 -69.728 -164.654 -252.738 271.807 295.475 -282.045 220.321 -303.147 PRESSAVG: 49585000 -7.74015 66.0693 6.88829 66.0693 -24.3601 29.1299 6.88829 29.1299 -7.43314 GPRESSAVG: 49585000 -7.59509 65.4895 6.97365 67.1971 -25.3113 30.4719 9.23999 29.0099 -7.97714 TIMING: 49585000 CPU: 75270.1, 0.00885008/step Wall: 75270.1, 0.00885008/step, 1.02022 hours remaining, 3769.523438 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: 49585000 1810.3466 10338.4381 6916.1978 75.5727 -67754.3086 -520.6758 0.0000 0.0000 21912.1354 -27222.2939 309.6514 -49134.4292 -27054.6786 308.9685 47.1350 46.8527 310958.6375 -13.1778 -13.6278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49585000 WRITING VELOCITIES TO RESTART FILE AT STEP 49585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49585500 382.1 225.485 166.974 225.485 793.15 152.623 166.974 152.623 -235.051 GPRESSURE: 49585500 421.296 212.232 206.433 225.435 701.535 39.6036 -7.33159 189.014 -151 PRESSAVG: 49585500 14.2357 12.1898 -29.8192 12.1898 12.0772 19.6422 -29.8192 19.6422 5.12389 GPRESSAVG: 49585500 15.7038 12.965 -29.0396 12.2864 11.1613 19.6373 -29.5646 20.8226 5.98599 TIMING: 49585500 CPU: 75274.5, 0.0088807/step Wall: 75274.5, 0.0088807/step, 1.02251 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49585500 1868.1251 10534.5496 6911.7518 93.5531 -67910.4590 -552.5535 0.0000 0.0000 21751.4450 -27303.5880 307.3807 -49055.0330 -27136.9854 309.5938 313.3999 323.9435 309606.4845 10.4790 10.9504 PRESSURE: 49586000 -306.877 -355.456 375.064 -355.456 235.404 11.4879 375.064 11.4879 243.601 GPRESSURE: 49586000 -275.515 -253.945 371.24 -403.023 65.5035 -153.318 412.015 35.4334 360.208 PRESSAVG: 49586000 -60.2671 -15.6556 12.8393 -15.6556 25.1065 31.7404 12.8393 31.7404 20.4004 GPRESSAVG: 49586000 -57.5625 -15.5923 12.1233 -16.0203 25.2854 31.388 12.4111 33.2191 20.9486 TIMING: 49586000 CPU: 75279, 0.0088644/step Wall: 75279, 0.0088644/step, 1.01941 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49586000 1875.5793 10264.3329 6818.1871 85.9733 -67724.4796 -740.8565 0.0000 0.0000 21989.8806 -27431.3830 310.7501 -49421.2635 -27252.7100 310.0966 57.3760 50.0655 310239.3316 -4.9201 -3.7762 LDB: ============= START OF LOAD BALANCING ============== 75281.8 LDB: ============== END OF LOAD BALANCING =============== 75281.8 LDB: =============== DONE WITH MIGRATION ================ 75281.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75282.2 LDB: Largest compute 2534 load 0.040648 is 13.5% of average load 0.300726 LDB: Average compute 0.011374 is 3.8% of average load 0.300726 LDB: TIME 75282.2 LOAD: AVG 0.300726 MAX 0.323277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75282.2 LOAD: AVG 0.300726 MAX 0.323277 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75282.2 LOAD: AVG 0.300726 MAX 0.317927 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75282.2 LDB: =============== DONE WITH MIGRATION ================ 75282.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49586500 178.616 294.963 -56.2642 294.963 -684.515 230.248 -56.2642 230.248 138.341 GPRESSURE: 49586500 106.3 265.143 5.99402 297.312 -551.05 138.665 0.830626 293.933 134.5 PRESSAVG: 49586500 19.081 36.9456 -19.1943 36.9456 30.3336 51.7252 -19.1943 51.7252 2.26568 GPRESSAVG: 49586500 18.0374 35.958 -20.4944 35.9532 30.22 51.7354 -18.9203 51.6699 1.80409 TIMING: 49586500 CPU: 75283.4, 0.00888806/step Wall: 75283.4, 0.00888806/step, 1.02089 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49586500 1884.8937 10326.1687 6877.4100 83.1349 -67761.8463 -727.0767 0.0000 0.0000 21913.5546 -27403.7611 309.6715 -49317.3156 -27226.0857 310.1532 -122.5193 -103.4166 310201.2983 17.2268 16.6872 PRESSURE: 49587000 -163.289 -135.538 -92.7352 -135.538 258.257 -293.305 -92.7352 -293.305 407.162 GPRESSURE: 49587000 -50.1796 -76.9474 -115.663 85.1867 271.421 -404.374 53.0343 -249.563 404.555 PRESSAVG: 49587000 -44.4976 98.4969 -17.694 98.4969 10.6296 73.357 -17.694 73.357 19.4306 GPRESSAVG: 49587000 -43.6793 100.493 -19.3516 97.9374 9.88541 73.5972 -15.832 74.1744 18.6634 TIMING: 49587000 CPU: 75287.9, 0.00890197/step Wall: 75287.9, 0.00890197/step, 1.02125 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49587000 1837.5254 10266.1967 6902.4965 74.5114 -67842.1044 -638.7881 0.0000 0.0000 21925.9386 -27474.2239 309.8465 -49400.1625 -27298.5189 309.2574 167.3766 208.5987 311113.9711 -4.8125 -5.0435 PRESSURE: 49587500 -276.976 156.16 251.978 156.16 27.074 -479.229 251.978 -479.229 255.529 GPRESSURE: 49587500 -251.7 74.5065 418.075 297.041 167.057 -567.019 157.93 -248.204 223.061 PRESSAVG: 49587500 -123.825 36.6671 -28.9551 36.6671 90.7858 42.424 -28.9551 42.424 -21.1245 GPRESSAVG: 49587500 -124.905 36.4516 -29.14 38.9311 94.1731 43.5514 -29.8408 41.7986 -21.0594 TIMING: 49587500 CPU: 75292.3, 0.00890538/step Wall: 75292.3, 0.00890538/step, 1.02041 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49587500 1851.4094 10538.4822 6852.8770 88.8887 -67499.6080 -812.2102 0.0000 0.0000 21947.5875 -27032.5733 310.1524 -48980.1608 -26867.5330 309.5686 1.8758 46.1395 310796.8409 -18.0546 -17.2637 LDB: ============= START OF LOAD BALANCING ============== 75296 LDB: ============== END OF LOAD BALANCING =============== 75296 LDB: =============== DONE WITH MIGRATION ================ 75296 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75296.4 LDB: Largest compute 280 load 0.043078 is 14.4% of average load 0.298877 LDB: Average compute 0.011337 is 3.8% of average load 0.298877 LDB: TIME 75296.4 LOAD: AVG 0.298877 MAX 0.320463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75296.4 LOAD: AVG 0.298877 MAX 0.320463 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75296.4 LOAD: AVG 0.298877 MAX 0.316772 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75296.4 LDB: =============== DONE WITH MIGRATION ================ 75296.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49588000 403.758 97.2252 51.5739 97.2252 175.444 -79.2269 51.5739 -79.2269 271.107 GPRESSURE: 49588000 541.101 12.2249 -49.0016 210.74 48.6518 -134.015 -214.246 -119.22 244.221 PRESSAVG: 49588000 -70.1375 58.5248 3.39792 58.5248 81.8096 42.8939 3.39792 42.8939 27.5959 GPRESSAVG: 49588000 -68.085 58.5975 1.91558 58.7316 80.3145 43.5485 5.10282 41.4897 27.5243 TIMING: 49588000 CPU: 75296.8, 0.00891934/step Wall: 75296.8, 0.00891934/step, 1.02077 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49588000 1808.6900 10362.7833 6861.8385 85.6844 -67754.5619 -579.0766 0.0000 0.0000 21913.8137 -27300.8286 309.6752 -49214.6423 -27131.3152 310.9777 283.4366 277.9911 310942.6585 13.0893 13.2512 PRESSURE: 49588500 301.282 -126.3 -86.8923 -126.3 -183.548 119.662 -86.8923 119.662 317.01 GPRESSURE: 49588500 363.349 -136.253 -186.856 -160.13 -133.529 63.0343 -118.829 170.353 292.771 PRESSAVG: 49588500 -46.2457 48.2888 -29.5546 48.2888 98.8679 32.1332 -29.5546 32.1332 4.9697 GPRESSAVG: 49588500 -45.8129 49.5546 -29.6425 48.6543 100.062 32.3951 -29.5475 31.4081 5.74571 TIMING: 49588500 CPU: 75301.2, 0.0088454/step Wall: 75301.2, 0.0088454/step, 1.01108 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49588500 1828.3491 10310.2630 6881.6692 69.5871 -67777.9327 -497.8125 0.0000 0.0000 21807.4726 -27378.4041 308.1724 -49185.8768 -27206.4321 310.1769 144.9146 174.1969 311693.2326 19.1973 19.9982 PRESSURE: 49589000 192.338 -195.572 221.762 -195.572 -296.865 8.23862 221.762 8.23862 -234.772 GPRESSURE: 49589000 242.671 -232.132 289.25 -175.681 -288.187 -60.4051 209.324 -62.5008 -193.822 PRESSAVG: 49589000 -52.5864 55.4778 -4.41265 55.4778 18.3591 36.9511 -4.41265 36.9511 -14.4999 GPRESSAVG: 49589000 -50.2413 53.951 -3.7426 54.3141 19.5296 39.6763 -3.2855 35.3512 -14.9618 TIMING: 49589000 CPU: 75305.6, 0.00877877/step Wall: 75305.6, 0.00877876/step, 1.00224 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49589000 1854.1406 10469.3266 6937.1476 81.8576 -67856.3007 -500.9678 0.0000 0.0000 21951.7054 -27063.0907 310.2106 -49014.7961 -26890.0633 309.8128 -113.0997 -79.7791 311471.5751 -16.2424 -15.2245 LDB: ============= START OF LOAD BALANCING ============== 75310.2 LDB: ============== END OF LOAD BALANCING =============== 75310.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75310.2 LDB: ============= START OF LOAD BALANCING ============== 75310.5 LDB: Largest compute 280 load 0.040690 is 13.6% of average load 0.299800 LDB: Average compute 0.011314 is 3.8% of average load 0.299800 LDB: TIME 75310.5 LOAD: AVG 0.2998 MAX 0.333241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75310.5 LOAD: AVG 0.2998 MAX 0.333241 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75310.5 LOAD: AVG 0.2998 MAX 0.317577 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75310.5 LDB: =============== DONE WITH MIGRATION ================ 75310.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49589500 49.6731 -79.6005 369.048 -79.6005 103.574 29.2792 369.048 29.2792 -444.588 GPRESSURE: 49589500 -154.957 -346.024 333.506 -72.3193 193.218 -96.2846 516.754 -131.743 -302.275 PRESSAVG: 49589500 -19.2181 18.5038 1.1001 18.5038 34.2906 49.4922 1.1001 49.4922 -23.3013 GPRESSAVG: 49589500 -20.7937 17.7058 0.631379 19.4759 32.7849 47.6953 0.00195769 50.5988 -21.6472 TIMING: 49589500 CPU: 75310, 0.00882854/step Wall: 75310, 0.00882854/step, 1.0067 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49589500 1913.5421 10333.4931 6900.9628 75.4466 -67450.8641 -665.2825 0.0000 0.0000 21862.5132 -27030.1888 308.9502 -48892.7020 -26851.9185 312.6115 -97.1134 -88.0047 311693.2088 -2.7429 -3.2187 WRITING COORDINATES TO DCD FILE AT STEP 49590000 WRITING COORDINATES TO RESTART FILE AT STEP 49590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49590000 -359.695 0.173475 202.233 0.173475 -107.156 -296.057 202.233 -296.057 -131.306 GPRESSURE: 49590000 -418.409 -336.862 167.677 70.4659 -51.5701 -276.602 -22.879 -299.606 -145.521 PRESSAVG: 49590000 -99.1064 -37.9613 -22.3522 -37.9613 90.7884 -24.8497 -22.3522 -24.8497 -10.1804 GPRESSAVG: 49590000 -99.5436 -39.7898 -22.1047 -36.6388 90.5783 -26.2051 -24.367 -24.0692 -11.6827 TIMING: 49590000 CPU: 75314.4, 0.00884395/step Wall: 75314.4, 0.00884395/step, 1.00723 hours remaining, 3769.523438 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: 49590000 1938.2762 10282.8404 6878.3263 75.6020 -67801.1385 -592.5709 0.0000 0.0000 21996.7544 -27221.9102 310.8472 -49218.6645 -27041.3949 311.6602 -199.3856 -205.1667 312089.5795 -6.1661 -6.8827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49590000 PRESSURE: 49590500 -468.967 6.05694 -205.308 6.05694 -293.741 368.681 -205.308 368.681 -599.849 GPRESSURE: 49590500 -329.862 -75.6321 -262.683 -3.45982 -282.314 160.752 -151.992 166.023 -681.118 PRESSAVG: 49590500 -61.9409 27.8809 -64.1745 27.8809 82.9635 63.782 -64.1745 63.782 -33.5175 GPRESSAVG: 49590500 -61.1892 28.2684 -65.2999 29.5788 82.3371 64.5566 -63.8237 62.1201 -34.2792 TIMING: 49590500 CPU: 75318.9, 0.00885473/step Wall: 75318.9, 0.00885472/step, 1.00722 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49590500 1919.2724 10356.4065 6879.2329 78.9259 -67899.9775 -548.0112 0.0000 0.0000 22039.7991 -27174.3520 311.4555 -49214.1510 -27004.4393 311.3859 -454.1856 -431.0978 312268.6755 -4.1649 -4.3771 LDB: ============= START OF LOAD BALANCING ============== 75324.3 LDB: ============== END OF LOAD BALANCING =============== 75324.3 LDB: =============== DONE WITH MIGRATION ================ 75324.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75324.7 LDB: Largest compute 280 load 0.043068 is 14.3% of average load 0.300544 LDB: Average compute 0.011375 is 3.8% of average load 0.300544 LDB: TIME 75324.7 LOAD: AVG 0.300544 MAX 0.324502 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75324.7 LOAD: AVG 0.300544 MAX 0.324502 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75324.7 LOAD: AVG 0.300544 MAX 0.317441 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75324.7 LDB: =============== DONE WITH MIGRATION ================ 75324.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49591000 -145.343 120.88 -168.609 120.88 54.2679 -326.574 -168.609 -326.574 215.446 GPRESSURE: 49591000 -85.5757 25.4879 -296.698 201.393 -28.1246 -132.589 -300.294 -85.0343 279.373 PRESSAVG: 49591000 -58.7576 39.9065 -5.68279 39.9065 -1.67918 23.3 -5.68279 23.3 -0.891457 GPRESSAVG: 49591000 -59.1928 39.1675 -5.38518 38.4133 -1.47938 22.7019 -6.28733 22.3211 -0.866106 TIMING: 49591000 CPU: 75323.3, 0.00883257/step Wall: 75323.3, 0.00883258/step, 1.00348 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49591000 1840.9185 10317.5964 6811.3145 75.1564 -67835.1536 -664.7555 0.0000 0.0000 21979.3305 -27475.5927 310.6010 -49454.9232 -27300.5028 310.0131 41.4570 55.2241 311128.6212 -20.4427 -20.5127 PRESSURE: 49591500 82.8125 -386.462 -355.468 -386.462 -276.344 32.8462 -355.468 32.8462 -73.6397 GPRESSURE: 49591500 102.779 -560.843 -186.917 -275.475 -280.256 124.803 -238.992 -125.644 31.1352 PRESSAVG: 49591500 -37.6782 61.6047 29.7041 61.6047 -17.7046 -53.2427 29.7041 -53.2427 2.87722 GPRESSAVG: 49591500 -37.9395 61.922 30.2629 61.5718 -17.715 -51.9577 25.1265 -53.3453 0.648944 TIMING: 49591500 CPU: 75327.7, 0.00877698/step Wall: 75327.7, 0.00877698/step, 0.995943 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49591500 1861.5972 10396.1148 6833.5993 75.4380 -67840.2469 -678.1144 0.0000 0.0000 22076.6629 -27274.9491 311.9765 -49351.6120 -27100.3937 309.5695 -89.0569 -48.7805 310428.6778 -17.5019 -18.3352 PRESSURE: 49592000 -611.349 -165.5 190.334 -165.5 -684.466 203.75 190.334 203.75 -403.295 GPRESSURE: 49592000 -671.701 -298.751 209.498 -145.795 -589.811 228.427 202.341 -0.540792 -408.661 PRESSAVG: 49592000 -15.7482 103.904 -65.862 103.904 25.4503 -16.7793 -65.862 -16.7793 -5.58889 GPRESSAVG: 49592000 -16.2636 105.291 -67.6511 101.98 26.1185 -15.1294 -63.2291 -14.7511 -3.61564 TIMING: 49592000 CPU: 75332.1, 0.00880415/step Wall: 75332.1, 0.00880415/step, 0.997804 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49592000 1890.9296 10384.7286 6837.1638 74.9056 -67629.3097 -763.9327 0.0000 0.0000 21922.0404 -27283.4745 309.7914 -49205.5149 -27106.2524 310.1971 -566.3702 -556.7246 310601.9529 1.3711 2.0798 PRESSURE: 49592500 -428.137 -120.236 133.657 -120.236 -290.912 457.857 133.657 457.857 516.109 GPRESSURE: 49592500 -342.305 -129.929 178.477 23.7286 -273.205 422.365 53.4306 472.694 448.042 PRESSAVG: 49592500 -29.0004 111.391 8.65306 111.391 98.5189 13.3922 8.65306 13.3922 -11.1696 GPRESSAVG: 49592500 -27.4417 113.706 7.6239 109.665 99.4868 14.1998 8.76244 14.7042 -12.6272 TIMING: 49592500 CPU: 75336.5, 0.00887306/step Wall: 75336.5, 0.00887306/step, 1.00438 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49592500 1849.7359 10231.7725 6875.8644 94.3322 -68104.6386 -562.2981 0.0000 0.0000 22058.8105 -27556.4211 311.7242 -49615.2317 -27390.9564 310.3207 -67.6465 -55.8228 309836.2510 19.4496 19.8060 LDB: ============= START OF LOAD BALANCING ============== 75338.4 LDB: ============== END OF LOAD BALANCING =============== 75338.4 LDB: =============== DONE WITH MIGRATION ================ 75338.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75338.8 LDB: Largest compute 280 load 0.043862 is 14.6% of average load 0.300340 LDB: Average compute 0.011380 is 3.8% of average load 0.300340 LDB: TIME 75338.8 LOAD: AVG 0.30034 MAX 0.31856 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75338.8 LOAD: AVG 0.30034 MAX 0.31856 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75338.8 LOAD: AVG 0.30034 MAX 0.316996 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75338.8 LDB: =============== DONE WITH MIGRATION ================ 75338.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49593000 608.131 130.609 -342.91 130.609 -19.1515 -40.392 -342.91 -40.392 582.29 GPRESSURE: 49593000 698.726 -51.1884 -359.332 -14.1576 -7.59452 -6.81649 -309.963 -188.148 496.249 PRESSAVG: 49593000 13.4185 51.3775 23.8333 51.3775 2.46074 32.3911 23.8333 32.3911 -40.4015 GPRESSAVG: 49593000 13.7434 49.1398 23.4438 53.8641 2.05002 33.7198 22.9586 31.6646 -41.8345 TIMING: 49593000 CPU: 75341, 0.00889879/step Wall: 75341, 0.00889879/step, 1.00606 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49593000 1790.8282 10280.6841 6907.2077 71.2650 -68325.0507 -279.4169 0.0000 0.0000 21800.2390 -27754.2435 308.0702 -49554.4824 -27582.1389 308.2053 390.4231 395.7936 310016.7146 -8.1741 -8.6804 PRESSURE: 49593500 312.298 247.538 -116.081 247.538 256.495 -128.474 -116.081 -128.474 347.438 GPRESSURE: 49593500 299.689 218.478 164.064 418.305 287.912 -17.7532 -11.2182 -64.2473 355.724 PRESSAVG: 49593500 -28.7499 26.8135 37.5421 26.8135 51.2819 -10.264 37.5421 -10.264 8.00646 GPRESSAVG: 49593500 -29.3862 24.729 38.2183 26.5389 52.275 -10.6013 38.9321 -10.9063 9.19276 TIMING: 49593500 CPU: 75345.4, 0.00881458/step Wall: 75345.4, 0.00881458/step, 0.995313 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49593500 1857.8059 10394.0863 6836.8110 95.1483 -68227.7962 -310.5577 0.0000 0.0000 21834.7371 -27519.7653 308.5577 -49354.5024 -27355.6451 308.7563 305.4100 314.4417 310683.5659 10.1795 10.6938 PRESSURE: 49594000 -22.2024 120.187 -92.5633 120.187 68.8237 -153.691 -92.5633 -153.691 87.3871 GPRESSURE: 49594000 28.2864 32.5775 -176.576 18.3918 199.191 -305.387 -213.498 -159.716 -54.4321 PRESSAVG: 49594000 23.7676 37.0275 -43.4893 37.0275 -15.7834 -17.0329 -43.4893 -17.0329 -28.0823 GPRESSAVG: 49594000 24.5993 37.6638 -45.4982 35.7889 -15.9656 -18.0173 -43.0215 -18.7804 -28.8579 TIMING: 49594000 CPU: 75349.8, 0.00878696/step Wall: 75349.8, 0.00878696/step, 0.990973 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49594000 1873.4712 10352.3086 6833.8388 78.7100 -67688.6862 -562.4451 0.0000 0.0000 22001.9853 -27110.8175 310.9212 -49112.8028 -26935.7725 309.8216 44.6695 57.6819 311776.5237 -6.6994 -6.7414 LDB: ============= START OF LOAD BALANCING ============== 75352.6 LDB: ============== END OF LOAD BALANCING =============== 75352.6 LDB: =============== DONE WITH MIGRATION ================ 75352.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75352.9 LDB: Largest compute 2530 load 0.040133 is 13.4% of average load 0.300445 LDB: Average compute 0.011384 is 3.8% of average load 0.300445 LDB: TIME 75352.9 LOAD: AVG 0.300445 MAX 0.323447 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75352.9 LOAD: AVG 0.300445 MAX 0.323447 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75352.9 LOAD: AVG 0.300445 MAX 0.318442 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75352.9 LDB: =============== DONE WITH MIGRATION ================ 75352.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49594500 -327.41 -117.821 -88.6639 -117.821 -198.035 173.13 -88.6639 173.13 380.688 GPRESSURE: 49594500 -244.419 -2.68722 85.5708 -169.773 -204.945 137.849 -21.5361 11.4955 272.655 PRESSAVG: 49594500 10.7877 53.6103 -2.60299 53.6103 66.6494 61.9592 -2.60299 61.9592 39.4794 GPRESSAVG: 49594500 12.8496 53.7213 -3.31978 55.3621 65.4526 60.3179 -3.89678 61.9305 37.5958 TIMING: 49594500 CPU: 75354.2, 0.00883267/step Wall: 75354.2, 0.00883267/step, 0.994903 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49594500 1806.1051 10482.3719 6879.4525 82.5579 -67568.3070 -759.1904 0.0000 0.0000 21973.3834 -27103.6265 310.5170 -49077.0099 -26943.1639 310.7316 -48.2522 -58.9032 311220.2265 38.9721 38.6327 WRITING COORDINATES TO DCD FILE AT STEP 49595000 WRITING COORDINATES TO RESTART FILE AT STEP 49595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49595000 -426.374 5.68849 162.646 5.68849 -311.221 3.86101 162.646 3.86101 -694.212 GPRESSURE: 49595000 -370.096 123.997 34.829 -97.5425 -251.912 117.722 356.908 -38.4559 -775.862 PRESSAVG: 49595000 -18.541 14.1118 7.1139 14.1118 -10.9191 60.6606 7.1139 60.6606 -0.976305 GPRESSAVG: 49595000 -18.9279 13.8137 6.88896 14.1093 -9.72758 61.3326 11.3614 61.7435 -1.22974 TIMING: 49595000 CPU: 75358.6, 0.00886863/step Wall: 75358.6, 0.00886863/step, 0.997721 hours remaining, 3769.523438 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: 49595000 1956.8603 10370.2476 6901.6125 88.8266 -67813.5100 -560.6368 0.0000 0.0000 22123.7205 -26932.8793 312.6415 -49056.5997 -26751.7341 311.2341 -477.2689 -465.9566 311875.7203 -10.1455 -9.9617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49595000 PRESSURE: 49595500 283.449 -135.64 -222.025 -135.64 356.961 -171.356 -222.025 -171.356 -548.815 GPRESSURE: 49595500 263.109 -54.2328 -243.9 15.2505 523.607 -84.6304 -304.105 20.4971 -620.56 PRESSAVG: 49595500 -15.8763 -1.37922 -36.4844 -1.37922 -3.89874 -21.3777 -36.4844 -21.3777 9.92422 GPRESSAVG: 49595500 -14.5918 -0.991765 -35.6145 -2.31303 -3.84272 -21.8395 -37.0426 -21.5199 9.07647 TIMING: 49595500 CPU: 75363, 0.00883291/step Wall: 75363, 0.00883291/step, 0.992476 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49595500 1879.9080 10298.1328 6878.0702 90.4763 -67882.5564 -395.4353 0.0000 0.0000 21870.9365 -27260.4679 309.0692 -49131.4044 -27096.9294 310.8438 30.5316 55.3854 312082.7834 -3.2836 -3.1193 LDB: ============= START OF LOAD BALANCING ============== 75366.7 LDB: ============== END OF LOAD BALANCING =============== 75366.7 LDB: =============== DONE WITH MIGRATION ================ 75366.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75367.1 LDB: Largest compute 280 load 0.038958 is 13.0% of average load 0.299291 LDB: Average compute 0.011329 is 3.8% of average load 0.299291 LDB: TIME 75367.1 LOAD: AVG 0.299291 MAX 0.325419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75367.1 LOAD: AVG 0.299291 MAX 0.325419 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75367.1 LOAD: AVG 0.299291 MAX 0.316972 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75367.1 LDB: =============== DONE WITH MIGRATION ================ 75367.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49596000 -784.751 -151.665 -81.2237 -151.665 -640.343 240.363 -81.2237 240.363 239.021 GPRESSURE: 49596000 -667.773 -338.157 -182.43 -173.034 -506.254 128.418 242.395 347.261 83.7165 PRESSAVG: 49596000 -5.1788 12.3628 17.1705 12.3628 -20.1908 7.08437 17.1705 7.08437 -30.4899 GPRESSAVG: 49596000 -3.90692 12.1493 17.1626 11.4593 -20.5789 7.58265 17.8138 5.34657 -30.9156 TIMING: 49596000 CPU: 75367.5, 0.00887775/step Wall: 75367.5, 0.00887775/step, 0.996281 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49596000 1821.5036 10225.5106 6894.6157 84.3740 -67483.2716 -784.5796 0.0000 0.0000 22026.9603 -27214.8871 311.2741 -49241.8473 -27031.6932 310.6491 -395.3577 -363.4368 311177.1922 -18.6198 -18.4671 PRESSURE: 49596500 -441.579 502.094 22.8664 502.094 -320.468 -29.251 22.8664 -29.251 -225.222 GPRESSURE: 49596500 -567.435 446.846 93.5244 458.525 -257.839 99.397 163.468 16.6944 -189.076 PRESSAVG: 49596500 -58.1352 53.9839 54.1082 53.9839 -33.2976 83.1222 54.1082 83.1222 -8.48392 GPRESSAVG: 49596500 -59.5253 55.5142 53.5514 52.6667 -34.518 82.6572 53.61 86.2813 -7.54096 TIMING: 49596500 CPU: 75371.9, 0.00883401/step Wall: 75371.9, 0.00883401/step, 0.990145 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49596500 1872.9574 10262.2946 6823.6813 86.2680 -67807.4697 -672.7574 0.0000 0.0000 21835.6806 -27599.3451 308.5710 -49435.0258 -27427.2123 309.6897 -329.0897 -338.1169 310947.7858 -33.3056 -33.8614 PRESSURE: 49597000 579.699 432.834 57.9108 432.834 107.417 93.9248 57.9108 93.9248 689.724 GPRESSURE: 49597000 594.466 297.474 121.527 398.28 147.466 64.2646 47.442 176.522 677.361 PRESSAVG: 49597000 -63.1033 89.2731 8.66607 89.2731 8.98117 60.9952 8.66607 60.9952 -18.0613 GPRESSAVG: 49597000 -61.3711 88.5683 9.59055 90.4673 7.63799 62.2339 7.8339 59.1769 -18.1413 TIMING: 49597000 CPU: 75376.3, 0.00889099/step Wall: 75376.3, 0.00889099/step, 0.995297 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49597000 1864.0251 10361.7915 6856.2174 82.8609 -67960.5489 -501.8830 0.0000 0.0000 22017.0715 -27280.4654 311.1344 -49297.5369 -27106.0250 309.3315 458.9467 473.0977 310161.3507 -24.0611 -23.9581 LDB: ============= START OF LOAD BALANCING ============== 75380.9 LDB: ============== END OF LOAD BALANCING =============== 75380.9 LDB: =============== DONE WITH MIGRATION ================ 75380.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75381.3 LDB: Largest compute 280 load 0.040847 is 13.6% of average load 0.300991 LDB: Average compute 0.011374 is 3.8% of average load 0.300991 LDB: TIME 75381.3 LOAD: AVG 0.300991 MAX 0.330288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75381.3 LOAD: AVG 0.300991 MAX 0.330288 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75381.3 LOAD: AVG 0.300991 MAX 0.317726 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75381.3 LDB: =============== DONE WITH MIGRATION ================ 75381.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49597500 467.031 378.531 122.555 378.531 215.575 -159.253 122.555 -159.253 -169.777 GPRESSURE: 49597500 579.786 222.77 238.495 374.107 274.613 -92.9436 144.096 65.5373 -293.659 PRESSAVG: 49597500 44.6591 112.645 34.1604 112.645 -17.439 -42.0787 34.1604 -42.0787 -28.541 GPRESSAVG: 49597500 45.039 110.932 33.5301 114.051 -17.0961 -42.1762 34.5217 -41.6251 -26.5492 TIMING: 49597500 CPU: 75380.8, 0.00892249/step Wall: 75380.8, 0.00892249/step, 0.997584 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49597500 1865.4862 10378.8132 6858.1678 84.9318 -67952.7644 -575.4996 0.0000 0.0000 22111.1329 -27229.7321 312.4636 -49340.8650 -27049.2997 310.6791 170.9432 186.9137 309843.3824 -0.4403 0.4646 PRESSURE: 49598000 -274.429 -45.9381 -209.319 -45.9381 -231.973 -525.146 -209.319 -525.146 -115.213 GPRESSURE: 49598000 -239.501 33.1611 -100.257 -143.591 -195.316 -442.556 -57.5348 -517.192 -162.864 PRESSAVG: 49598000 -11.6807 79.723 -8.61402 79.723 -17.3459 8.54294 -8.61402 8.54294 -6.20536 GPRESSAVG: 49598000 -11.7658 79.9123 -6.79999 79.7962 -17.2885 8.45111 -9.38025 8.81429 -7.95281 TIMING: 49598000 CPU: 75385.2, 0.00885851/step Wall: 75385.2, 0.00885851/step, 0.9892 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49598000 1913.6863 10425.1427 6854.1380 79.4289 -67704.8306 -729.1157 0.0000 0.0000 22020.0670 -27141.4833 311.1767 -49161.5503 -26970.5639 311.2439 -207.2048 -199.2270 310976.8506 -11.7440 -12.3357 PRESSURE: 49598500 242.596 177.141 -128.481 177.141 801.177 -114.17 -128.481 -114.17 253.726 GPRESSURE: 49598500 202.195 10.9112 72.0991 115.254 713.852 -72.5292 27.7766 -30.9227 352.519 PRESSAVG: 49598500 12.5564 113.61 -43.2978 113.61 25.6945 -11.7338 -43.2978 -11.7338 -1.87197 GPRESSAVG: 49598500 11.4965 114.11 -45.1266 116.483 24.6609 -11.2527 -41.3922 -14.1343 -1.12537 TIMING: 49598500 CPU: 75389.6, 0.00887689/step Wall: 75389.6, 0.00887689/step, 0.990019 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49598500 1874.1743 10345.3784 6889.7141 81.3515 -67760.0364 -611.3491 0.0000 0.0000 21864.6969 -27316.0703 308.9811 -49180.7672 -27149.1554 310.3222 432.4999 422.8550 311555.5929 12.1263 11.6773 LDB: ============= START OF LOAD BALANCING ============== 75395.1 LDB: ============== END OF LOAD BALANCING =============== 75395.1 LDB: =============== DONE WITH MIGRATION ================ 75395.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75395.5 LDB: Largest compute 280 load 0.041948 is 14.0% of average load 0.299240 LDB: Average compute 0.011320 is 3.8% of average load 0.299240 LDB: TIME 75395.5 LOAD: AVG 0.29924 MAX 0.32097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75395.5 LOAD: AVG 0.29924 MAX 0.32097 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75395.5 LOAD: AVG 0.29924 MAX 0.316043 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75395.5 LDB: =============== DONE WITH MIGRATION ================ 75395.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49599000 -318.221 49.4778 365.526 49.4778 139.256 228.493 365.526 228.493 305.36 GPRESSURE: 49599000 -270.048 4.50327 479.441 181.755 176.745 212.701 328.357 103.754 277.184 PRESSAVG: 49599000 -47.9781 61.9647 6.61107 61.9647 -11.9685 33.6187 6.61107 33.6187 11.7891 GPRESSAVG: 49599000 -47.0282 59.427 6.76552 60.95 -11.5516 34.3717 2.59143 33.6209 11.3785 TIMING: 49599000 CPU: 75394.1, 0.0088763/step Wall: 75394.1, 0.0088763/step, 0.988721 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49599000 1861.5507 10397.1962 6897.1841 80.7588 -67871.6416 -502.8988 0.0000 0.0000 21915.0944 -27222.7563 309.6933 -49137.8507 -27049.4563 310.5343 42.1318 61.2936 311457.3613 -16.0525 -15.7337 PRESSURE: 49599500 -468.137 -163.326 -114.99 -163.326 -59.7476 -56.0871 -114.99 -56.0871 542.92 GPRESSURE: 49599500 -402.941 -123.816 -122.537 8.44168 -60.7403 24.963 16.0589 -207.237 502.928 PRESSAVG: 49599500 5.19417 26.8094 -48.1853 26.8094 13.7624 90.2912 -48.1853 90.2912 -10.1311 GPRESSAVG: 49599500 5.21697 26.7926 -48.2798 25.3788 14.3345 88.5524 -48.6518 90.9738 -11.0984 TIMING: 49599500 CPU: 75398.5, 0.00887821/step Wall: 75398.5, 0.00887821/step, 0.987701 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49599500 1810.9430 10258.2797 6838.4437 80.7192 -67672.7645 -654.4270 0.0000 0.0000 21995.0949 -27343.7111 310.8238 -49338.8060 -27164.6345 310.3431 5.0118 13.0825 311829.3631 2.9418 2.8177 PRESSURE: 49600000 -525.557 -31.5504 -115.633 -31.5504 418.561 -415.853 -115.633 -415.853 -144.664 GPRESSURE: 49600000 -250.127 58.3658 -49.9887 76.4762 273.397 -447.091 -144.904 -389.184 -236.135 PRESSAVG: 49600000 -56.6084 33.1653 14.7961 33.1653 25.2038 -8.04209 14.7961 -8.04209 17.4292 GPRESSAVG: 49600000 -54.0649 32.3433 14.1205 34.3642 25.9764 -8.93467 14.6258 -8.79689 17.3862 TIMING: 49600000 CPU: 75403, 0.00885117/step Wall: 75403, 0.00885117/step, 0.983463 hours remaining, 3769.523438 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: 49600000 1830.4900 10345.1227 6844.4762 93.6442 -67782.6863 -653.0884 0.0000 0.0000 22051.1559 -27270.8858 311.6160 -49322.0417 -27096.3186 309.9260 -83.8865 -70.9549 310924.6125 -4.6585 -3.5674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49600000 WRITING COORDINATES TO DCD FILE AT STEP 49600000 WRITING COORDINATES TO RESTART FILE AT STEP 49600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49600500 -457.868 -100.035 -219.874 -100.035 -3.49868 -94.3033 -219.874 -94.3033 245.646 GPRESSURE: 49600500 -433.958 -199.828 -288.346 13.2076 88.5237 -11.3118 -48.4953 -103.559 221.237 PRESSAVG: 49600500 -0.0690985 2.03122 21.1122 2.03122 35.1401 0.886898 21.1122 0.886898 15.5927 GPRESSAVG: 49600500 -0.622438 5.17026 20.928 2.07194 33.7212 1.57353 21.9983 1.54761 13.5783 TIMING: 49600500 CPU: 75407.4, 0.00895745/step Wall: 75407.4, 0.00895745/step, 0.994029 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49600500 1884.5138 10351.8301 6834.0902 80.4511 -67498.7928 -758.2582 0.0000 0.0000 22041.3695 -27064.7961 311.4777 -49106.1657 -26892.2805 310.8981 -71.9066 -41.3993 311078.9121 16.8879 15.5590 LDB: ============= START OF LOAD BALANCING ============== 75409.4 LDB: ============== END OF LOAD BALANCING =============== 75409.4 LDB: =============== DONE WITH MIGRATION ================ 75409.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75409.7 LDB: Largest compute 2530 load 0.040148 is 13.4% of average load 0.299709 LDB: Average compute 0.011367 is 3.8% of average load 0.299709 LDB: TIME 75409.7 LOAD: AVG 0.299709 MAX 0.322126 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75409.7 LOAD: AVG 0.299709 MAX 0.322126 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75409.7 LOAD: AVG 0.299709 MAX 0.317508 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75409.7 LDB: =============== DONE WITH MIGRATION ================ 75409.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49601000 -1047.87 165.705 -299.233 165.705 190.667 -427.191 -299.233 -427.191 15.5545 GPRESSURE: 49601000 -768.967 -24.8055 -184.003 102.827 -89.2309 -568.097 -126.453 -297.856 46.6047 PRESSAVG: 49601000 -70.8307 52.5159 -11.3 52.5159 73.6296 2.77342 -11.3 2.77342 -2.77405 GPRESSAVG: 49601000 -71.0942 51.4796 -10.2945 48.7165 74.4083 3.94812 -10.6208 2.6746 -2.87221 TIMING: 49601000 CPU: 75411.9, 0.00892393/step Wall: 75411.9, 0.00892393/step, 0.989069 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49601000 1875.2501 10266.8919 6859.9524 87.8198 -67795.8855 -470.4912 0.0000 0.0000 21986.3959 -27190.0666 310.7009 -49176.4626 -27020.3102 310.8223 -280.5510 -270.5310 312139.6713 0.0083 0.1473 PRESSURE: 49601500 -122.792 -415.435 137.542 -415.435 171.155 -218.189 137.542 -218.189 -102.638 GPRESSURE: 49601500 -58.8209 -389.182 135.59 -315.609 95.3487 -210.819 86.7676 -364.328 -106.32 PRESSAVG: 49601500 -46.0828 -17.6658 -9.80406 -17.6658 -11.3734 -11.3916 -9.80406 -11.3916 -12.3988 GPRESSAVG: 49601500 -47.6383 -17.8538 -10.2778 -17.6377 -11.9358 -10.8864 -11.3914 -13.8886 -11.2688 TIMING: 49601500 CPU: 75416.3, 0.00889154/step Wall: 75416.3, 0.00889154/step, 0.984245 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49601500 1887.2743 10402.9544 6878.6418 85.9738 -67830.3920 -439.1005 0.0000 0.0000 21920.3389 -27094.3093 309.7674 -49014.6482 -26922.2992 310.9474 -18.0915 -23.2639 311995.8715 -23.2850 -23.6143 PRESSURE: 49602000 -71.0973 -235.683 -245.397 -235.683 -186.604 -239.288 -245.397 -239.288 303.703 GPRESSURE: 49602000 -182.638 -291.848 -373.674 -289.856 -64.2201 -166.806 -136.996 -237.957 311.275 PRESSAVG: 49602000 19.7999 -6.05384 -17.2146 -6.05384 -10.1859 -16.9212 -17.2146 -16.9212 6.83016 GPRESSAVG: 49602000 19.6205 -4.10907 -17.0874 -7.53679 -11.4893 -16.7022 -17.1146 -15.4438 8.19328 TIMING: 49602000 CPU: 75420.8, 0.00887456/step Wall: 75420.8, 0.00887456/step, 0.981132 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49602000 1866.8349 10461.0891 6907.0877 75.5775 -67646.2776 -722.3724 0.0000 0.0000 21818.9734 -27239.0872 308.3349 -49058.0607 -27072.2183 310.9091 15.3340 21.4723 312155.9101 5.4814 5.4415 LDB: ============= START OF LOAD BALANCING ============== 75423.6 LDB: ============== END OF LOAD BALANCING =============== 75423.6 LDB: =============== DONE WITH MIGRATION ================ 75423.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75424 LDB: Largest compute 2532 load 0.039197 is 13.1% of average load 0.299342 LDB: Average compute 0.011349 is 3.8% of average load 0.299342 LDB: TIME 75424 LOAD: AVG 0.299342 MAX 0.321272 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75424 LOAD: AVG 0.299342 MAX 0.321272 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75424 LOAD: AVG 0.299342 MAX 0.317094 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75424 LDB: =============== DONE WITH MIGRATION ================ 75424 Info: useSync: 1 useProxySync: 0 PRESSURE: 49602500 20.4571 105.561 -144.971 105.561 356.46 177.442 -144.971 177.442 158.281 GPRESSURE: 49602500 82.0653 101.138 -191.424 38.7519 335.536 125.05 124.065 353.454 179.568 PRESSAVG: 49602500 2.941 47.1049 26.5359 47.1049 27.0919 -1.5527 26.5359 -1.5527 -27.8082 GPRESSAVG: 49602500 3.01005 41.0123 26.6456 50.783 29.1612 -1.18875 26.7329 -1.9512 -28.0805 TIMING: 49602500 CPU: 75425.2, 0.00893207/step Wall: 75425.2, 0.00893207/step, 0.986249 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49602500 1837.1623 10381.4613 6813.7922 70.8778 -67920.6682 -527.8994 0.0000 0.0000 21901.2718 -27444.0022 309.4979 -49345.2740 -27263.4893 310.1840 178.3991 199.0567 311876.7663 0.7416 1.3636 PRESSURE: 49603000 298.653 83.7724 -176.501 83.7724 -630.961 327.108 -176.501 327.108 -115.992 GPRESSURE: 49603000 422.775 168.506 -114.701 -42.3916 -656.15 376.303 -2.76636 170.684 -174.183 PRESSAVG: 49603000 -40.2711 14.5856 53.7523 14.5856 20.0473 61.0229 53.7523 61.0229 -26.9457 GPRESSAVG: 49603000 -41.7326 18.133 53.5011 14.044 19.1636 63.0547 54.7913 60.4435 -25.7637 TIMING: 49603000 CPU: 75429.7, 0.00889931/step Wall: 75429.7, 0.00889931/step, 0.981396 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49603000 1851.0478 10365.4551 6922.1874 91.8610 -67678.5175 -721.7312 0.0000 0.0000 22067.0570 -27102.6405 311.8407 -49169.6975 -26929.8778 310.3132 -149.4330 -135.8525 311824.8330 -15.7232 -16.1109 PRESSURE: 49603500 -768.585 183.392 222.746 183.392 -597.811 -121.551 222.746 -121.551 -1021.87 GPRESSURE: 49603500 -735.665 125.321 277.775 204.472 -673.897 -76.1065 201.847 -283.809 -962.496 PRESSAVG: 49603500 55.5051 40.7112 59.1117 40.7112 0.111573 17.031 59.1117 17.031 -28.9701 GPRESSAVG: 49603500 56.2344 42.6967 61.3224 40.4278 0.997141 16.6681 59.3276 18.6287 -29.3658 TIMING: 49603500 CPU: 75434.1, 0.00886665/step Wall: 75434.1, 0.00886665/step, 0.976563 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49603500 1913.4250 10351.9363 6858.1390 86.2621 -67625.3338 -827.0430 0.0000 0.0000 22077.7695 -27164.8450 311.9921 -49242.6145 -26994.5384 311.2861 -796.0901 -790.6863 311548.6284 8.8822 9.2886 LDB: ============= START OF LOAD BALANCING ============== 75437.8 LDB: ============== END OF LOAD BALANCING =============== 75437.8 LDB: =============== DONE WITH MIGRATION ================ 75437.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75438.2 LDB: Largest compute 280 load 0.040649 is 13.5% of average load 0.300931 LDB: Average compute 0.011399 is 3.8% of average load 0.300931 LDB: TIME 75438.2 LOAD: AVG 0.300931 MAX 0.326853 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75438.2 LOAD: AVG 0.300931 MAX 0.326853 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75438.2 LOAD: AVG 0.300931 MAX 0.316315 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75438.2 LDB: =============== DONE WITH MIGRATION ================ 75438.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49604000 -205.922 73.8727 232.78 73.8727 -69.0359 -84.9166 232.78 -84.9166 -229.553 GPRESSURE: 49604000 -75.5501 333.417 202.516 32.5237 -172.463 45.7912 203.216 -138.614 -182.474 PRESSAVG: 49604000 -48.5343 10.4627 43.5 10.4627 2.89079 103.683 43.5 103.683 -13.0131 GPRESSAVG: 49604000 -48.9607 9.78756 44.234 9.48376 3.48465 104.525 42.437 104.965 -11.5605 TIMING: 49604000 CPU: 75438.6, 0.0089186/step Wall: 75438.6, 0.0089186/step, 0.981046 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49604000 1913.2606 10330.1180 6846.4726 85.2607 -67888.9047 -713.6989 0.0000 0.0000 22038.1322 -27389.3595 311.4320 -49427.4917 -27219.7251 310.4164 -168.1703 -143.4958 310019.0364 -19.5522 -19.0122 PRESSURE: 49604500 615.47 -189.603 -84.0919 -189.603 -49.171 -119.344 -84.0919 -119.344 -664.726 GPRESSURE: 49604500 395.531 -246.862 -363.027 -253.442 -84.7933 -51.8107 -90.6686 -168.44 -384.184 PRESSAVG: 49604500 25.4206 -51.4983 22.1869 -51.4983 27.1584 29.2519 22.1869 29.2519 31.9521 GPRESSAVG: 49604500 25.7729 -54.0894 21.5328 -51.442 30.6714 26.3875 22.9919 29.7823 31.7555 TIMING: 49604500 CPU: 75443.1, 0.00897691/step Wall: 75443.1, 0.00897691/step, 0.986214 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49604500 1897.6026 10421.1983 6846.8013 88.6358 -67757.7581 -706.9666 0.0000 0.0000 22076.0524 -27134.4343 311.9678 -49210.4867 -26968.0074 311.3281 -32.8091 -24.4824 309727.5931 28.1770 29.3999 WRITING COORDINATES TO DCD FILE AT STEP 49605000 WRITING COORDINATES TO RESTART FILE AT STEP 49605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49605000 -350.234 104.893 164.889 104.893 -121.126 57.4594 164.889 57.4594 -166.296 GPRESSURE: 49605000 -353.154 2.20894 155.079 85.27 -255.615 104.506 112.498 -88.1057 28.4086 PRESSAVG: 49605000 -5.18513 -29.0852 -49.2726 -29.0852 -10.5231 37.8516 -49.2726 37.8516 5.27899 GPRESSAVG: 49605000 -4.34594 -28.4013 -48.7433 -28.4931 -9.2614 37.3686 -48.446 38.1293 5.15575 TIMING: 49605000 CPU: 75447.6, 0.00909124/step Wall: 75447.6, 0.00909124/step, 0.997511 hours remaining, 3769.523438 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: 49605000 1854.2813 10362.4858 6816.4203 93.7933 -67780.6584 -545.8419 0.0000 0.0000 22116.7308 -27082.7891 312.5427 -49199.5198 -26913.5664 310.8156 -212.5518 -193.4534 312478.4221 -3.4764 -2.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49605000 LDB: ============= START OF LOAD BALANCING ============== 75452.3 LDB: ============== END OF LOAD BALANCING =============== 75452.3 LDB: =============== DONE WITH MIGRATION ================ 75452.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75452.6 LDB: Largest compute 2533 load 0.040917 is 13.6% of average load 0.299785 LDB: Average compute 0.011365 is 3.8% of average load 0.299785 LDB: TIME 75452.7 LOAD: AVG 0.299785 MAX 0.325852 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75452.7 LOAD: AVG 0.299785 MAX 0.325852 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75452.7 LOAD: AVG 0.299785 MAX 0.317615 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75452.7 LDB: =============== DONE WITH MIGRATION ================ 75452.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49605500 595.976 85.5293 -158.987 85.5293 -257.321 -183.255 -158.987 -183.255 70.5331 GPRESSURE: 49605500 547.707 126.823 244.189 -73.5571 -314.826 -147.032 -213.917 -168.152 136.222 PRESSAVG: 49605500 -12.887 -78.768 45.3305 -78.768 -20.9331 -9.24283 45.3305 -9.24283 -21.4147 GPRESSAVG: 49605500 -12.6864 -79.0339 44.8595 -77.0124 -22.698 -8.22028 44.79 -10.8103 -22.9109 TIMING: 49605500 CPU: 75452.1, 0.00900947/step Wall: 75452.1, 0.00900947/step, 0.987287 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49605500 1864.3136 10299.4677 6904.6863 89.1125 -67880.7490 -571.7088 0.0000 0.0000 21880.8537 -27414.0239 309.2094 -49294.8776 -27237.5575 310.3240 136.3963 123.0343 311079.3231 -18.4116 -19.4318 PRESSURE: 49606000 -488.235 442.316 -157.133 442.316 -445.932 357.785 -157.133 357.785 -822.778 GPRESSURE: 49606000 -508.542 197.648 -179.391 362.785 -362.251 186.593 -148.298 414.945 -844.838 PRESSAVG: 49606000 -95.7379 3.14021 54.7849 3.14021 45.4848 -28.2097 54.7849 -28.2097 8.84915 GPRESSAVG: 49606000 -96.0953 1.19418 55.2875 1.71509 45.8592 -29.2783 56.6206 -26.6962 8.78517 TIMING: 49606000 CPU: 75456.5, 0.00880651/step Wall: 75456.5, 0.00880651/step, 0.963824 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49606000 1913.3300 10400.5685 6860.4096 73.9776 -68061.6670 -553.1006 0.0000 0.0000 21988.2499 -27378.2319 310.7271 -49366.4818 -27216.0643 310.1283 -585.6486 -571.8773 311339.6329 -13.8013 -13.8170 PRESSURE: 49606500 -31.7768 7.96889 77.8296 7.96889 71.8534 83.1792 77.8296 83.1792 308.808 GPRESSURE: 49606500 74.8598 -32.439 131.256 -191.794 64.534 86.2919 -110.279 -71.7041 235.361 PRESSAVG: 49606500 -95.5787 1.1633 -35.2617 1.1633 55.2879 53.9121 -35.2617 53.9121 2.43194 GPRESSAVG: 49606500 -96.9143 0.99774 -35.4293 2.35547 56.8666 53.5396 -36.1922 52.2635 1.49318 TIMING: 49606500 CPU: 75460.9, 0.00881621/step Wall: 75460.9, 0.00881621/step, 0.96366 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49606500 1900.4838 10324.7278 6835.0116 81.8879 -68001.4565 -486.6346 0.0000 0.0000 21870.0709 -27475.9091 309.0570 -49345.9800 -27312.5941 309.2946 116.2950 124.9184 311143.7540 -12.6196 -12.8515 LDB: ============= START OF LOAD BALANCING ============== 75466.4 LDB: ============== END OF LOAD BALANCING =============== 75466.4 LDB: =============== DONE WITH MIGRATION ================ 75466.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75466.8 LDB: Largest compute 280 load 0.040364 is 13.5% of average load 0.299784 LDB: Average compute 0.011386 is 3.8% of average load 0.299784 LDB: TIME 75466.8 LOAD: AVG 0.299784 MAX 0.324185 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75466.8 LOAD: AVG 0.299784 MAX 0.324185 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75466.8 LOAD: AVG 0.299784 MAX 0.317195 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75466.8 LDB: =============== DONE WITH MIGRATION ================ 75466.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49607000 109.371 155.977 -201.823 155.977 -409.953 129.782 -201.823 129.782 17.4524 GPRESSURE: 49607000 30.6551 208.462 -189.586 69.2414 -207.182 27.9699 -146.584 238.357 -34.8808 PRESSAVG: 49607000 9.88986 12.3668 -71.0059 12.3668 -40.0522 -18.2327 -71.0059 -18.2327 -19.7036 GPRESSAVG: 49607000 8.9348 12.5147 -70.7254 12.3381 -40.4886 -19.0194 -70.8676 -16.0357 -17.8982 TIMING: 49607000 CPU: 75465.4, 0.00884085/step Wall: 75465.4, 0.00884085/step, 0.965126 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49607000 1866.2960 10241.9078 6852.3719 90.5099 -67903.3787 -546.1803 0.0000 0.0000 21809.3176 -27589.1558 308.1985 -49398.4734 -27429.5001 308.6336 -94.3765 -70.4693 311183.9448 -16.6220 -16.4840 PRESSURE: 49607500 187.767 65.4585 396.537 65.4585 323.998 31.801 396.537 31.801 28.5492 GPRESSURE: 49607500 140.863 58.1726 371.688 22.5892 397.751 -64.4607 263.905 -147.636 73.9519 PRESSAVG: 49607500 -18.8464 67.6946 23.4005 67.6946 11.8168 -40.8981 23.4005 -40.8981 -22.8208 GPRESSAVG: 49607500 -19.3503 67.5259 24.2273 68.0662 13.968 -42.3488 23.1743 -42.0449 -24.8547 TIMING: 49607500 CPU: 75469.8, 0.00894584/step Wall: 75469.8, 0.00894583/step, 0.975344 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49607500 1837.6416 10313.4575 6868.0206 87.5334 -68175.4193 -444.9113 0.0000 0.0000 22014.5697 -27499.1079 311.0990 -49513.6776 -27322.2804 309.2435 180.1045 204.1887 309945.9705 -9.9502 -10.0790 PRESSURE: 49608000 512.758 -381.897 103.713 -381.897 -116.885 276.247 103.713 276.247 62.9697 GPRESSURE: 49608000 500.207 -265.37 47.0864 -168.013 -25.1304 228.754 290.786 328.616 47.4455 PRESSAVG: 49608000 37.7818 -29.4386 -10.5943 -29.4386 4.0515 48.004 -10.5943 48.004 -12.468 GPRESSAVG: 49608000 37.99 -27.9143 -11.1749 -28.2958 4.61376 47.8627 -9.41221 48.3215 -12.4874 TIMING: 49608000 CPU: 75474.4, 0.0090466/step Wall: 75474.4, 0.00904661/step, 0.985075 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49608000 1898.5607 10197.9769 6882.2192 76.2640 -67972.8108 -581.6223 0.0000 0.0000 21867.5121 -27631.9002 309.0209 -49499.4123 -27466.6607 308.7254 152.9475 174.1741 309833.8144 9.7884 10.0388 PRESSURE: 49608500 -525.211 18.1152 191.18 18.1152 -783.696 73.4537 191.18 73.4537 64.3817 GPRESSURE: 49608500 -457.517 -174.978 206.642 27.6924 -745.116 -6.32954 35.2044 153.163 8.53334 PRESSAVG: 49608500 26.2213 14.4646 24.4096 14.4646 -11.9295 -8.88795 24.4096 -8.88795 -11.1209 GPRESSAVG: 49608500 27.4749 15.6411 23.5314 13.42 -13.3036 -8.34291 23.1255 -9.38413 -11.7083 TIMING: 49608500 CPU: 75478.9, 0.00902133/step Wall: 75478.9, 0.00902133/step, 0.981069 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49608500 1861.6041 10354.3051 6825.6330 82.3708 -67781.0632 -694.7988 0.0000 0.0000 21928.8757 -27423.0733 309.8880 -49351.9490 -27248.3981 309.6124 -414.8417 -398.0332 310863.4736 1.0570 0.8210 LDB: ============= START OF LOAD BALANCING ============== 75480.8 LDB: ============== END OF LOAD BALANCING =============== 75480.8 LDB: =============== DONE WITH MIGRATION ================ 75480.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75481.2 LDB: Largest compute 280 load 0.042469 is 14.1% of average load 0.302043 LDB: Average compute 0.011401 is 3.8% of average load 0.302043 LDB: TIME 75481.2 LOAD: AVG 0.302043 MAX 0.325221 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.52 MB LDB: TIME 75481.2 LOAD: AVG 0.302043 MAX 0.325221 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: TIME 75481.2 LOAD: AVG 0.302043 MAX 0.319825 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.52 MB LDB: ============== END OF LOAD BALANCING =============== 75481.2 LDB: =============== DONE WITH MIGRATION ================ 75481.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49609000 42.3277 -156.288 219.798 -156.288 -936.385 -76.9804 219.798 -76.9804 -167.47 GPRESSURE: 49609000 54.6298 26.9377 209.637 52.579 -952.998 -170.172 -36.1305 -79.2808 -202.848 PRESSAVG: 49609000 64.8608 19.111 -32.3491 19.111 -60.9189 2.31268 -32.3491 2.31268 25.4909 GPRESSAVG: 49609000 64.5345 20.2018 -32.6947 22.1549 -63.2709 1.39669 -35.3654 2.70428 26.4169 TIMING: 49609000 CPU: 75483.4, 0.00908595/step Wall: 75483.4, 0.00908595/step, 0.986835 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49609000 1867.1976 10421.9661 6841.5956 92.9102 -67560.6074 -791.4707 0.0000 0.0000 21824.8198 -27303.5888 308.4175 -49128.4087 -27134.5971 309.5116 -353.8425 -367.0719 310975.8813 9.8109 9.2268 PRESSURE: 49609500 336.336 -170.51 93.0023 -170.51 -14.6969 160.063 93.0023 160.063 259.975 GPRESSURE: 49609500 465.421 -113.306 -66.6746 -103.776 -23.6105 48.4215 184.493 159.284 164.36 PRESSAVG: 49609500 -18.7532 -34.0913 12.8609 -34.0913 23.3983 -63.6935 12.8609 -63.6935 -6.66674 GPRESSAVG: 49609500 -18.2822 -32.537 11.9257 -35.3252 23.0587 -62.7779 13.0975 -65.3041 -6.38958 TIMING: 49609500 CPU: 75487.9, 0.00901401/step Wall: 75487.9, 0.00901401/step, 0.97777 hours remaining, 3769.523438 MB of memory in use. ENERGY: 49609500 1821.5133 10325.1808 6819.5949 86.3096 -67594.2050 -794.0474 0.0000 0.0000 21851.8053 -27483.8485 308.7989 -49335.6538 -27323.4271 309.5178 193.8717 202.0568 309290.8310 -0.6739 -0.5377 PRESSURE: 49610000 -612.265 -208.31 -67.8303 -208.31 -118.981 32.9103 -67.8303 32.9103 -7.28589 GPRESSURE: 49610000 -526.843 -339.747 -53.9227 -40.2696 -182.604 -20.7443 -136.976 53.5896 10.0073 PRESSAVG: 49610000 -66.0663 -10.6487 -51.8802 -10.6487 37.219 -2.56303 -51.8802 -2.56303 -6.66374 GPRESSAVG: 49610000 -64.3448 -9.38256 -51.409 -11.031 38.0237 -1.20469 -54.3427 -2.07892 -9.9654 TIMING: 49610000 CPU: 75492.4, 0.00902135/step Wall: 75492.4, 0.00902135/step, 0.977313 hours remaining, 3769.664062 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: 49610000 1881.2679 10406.3292 6823.0655 83.4943 -67670.3497 -701.1948 0.0000 0.0000 21879.4165 -27297.9711 309.1891 -49177.3876 -27120.4319 309.0184 -246.1774 -233.1468 310578.6153 -11.8370 -12.0955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49610000 WRITING COORDINATES TO DCD FILE AT STEP 49610000 WRITING COORDINATES TO RESTART FILE AT STEP 49610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49610000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 75495.3 LDB: ============== END OF LOAD BALANCING =============== 75495.3 LDB: =============== DONE WITH MIGRATION ================ 75495.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75495.7 LDB: Largest compute 280 load 0.043867 is 14.5% of average load 0.302939 LDB: Average compute 0.011352 is 3.7% of average load 0.302939 LDB: TIME 75495.7 LOAD: AVG 0.302939 MAX 0.326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75495.7 LOAD: AVG 0.302939 MAX 0.326 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75495.7 LOAD: AVG 0.302939 MAX 0.320705 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75495.7 LDB: =============== DONE WITH MIGRATION ================ 75495.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49610500 94.0835 136.288 18.8144 136.288 -98.8933 -34.1252 18.8144 -34.1252 448.949 GPRESSURE: 49610500 199.818 -19.8751 10.1583 168.333 -33.4421 -21.2064 -25.1518 61.9596 356.436 PRESSAVG: 49610500 29.4054 62.1749 -138.76 62.1749 1.48173 -24.2816 -138.76 -24.2816 -5.09289 GPRESSAVG: 49610500 29.1186 60.5001 -138.968 63.6022 3.35269 -24.4959 -137.028 -23.356 -4.50171 TIMING: 49610500 CPU: 75497, 0.00913999/step Wall: 75497, 0.00913999/step, 0.988897 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49610500 1827.8677 10375.0235 6889.4027 83.5428 -67569.5222 -636.6203 0.0000 0.0000 21847.0694 -27183.2364 308.7320 -49030.3058 -27008.4683 310.9395 148.0463 174.2708 310289.1445 8.5981 9.3232 PRESSURE: 49611000 18.9623 -153.832 70.9555 -153.832 610.912 -181.815 70.9555 -181.815 859.472 GPRESSURE: 49611000 -36.5123 -325.152 16.4978 -164.75 743.43 -24.9686 -268.881 -42.1827 832.665 PRESSAVG: 49611000 -50.5009 13.5746 -66.7183 13.5746 29.2405 24.1294 -66.7183 24.1294 -9.87011 GPRESSAVG: 49611000 -51.0856 14.2381 -67.007 12.2411 29.8606 24.8093 -65.3353 23.7439 -11.0921 TIMING: 49611000 CPU: 75501.5, 0.00904811/step Wall: 75501.5, 0.0090481/step, 0.977698 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49611000 1872.3211 10541.0374 6868.0514 90.1237 -67903.7217 -648.6221 0.0000 0.0000 22205.3268 -26975.4836 313.7947 -49180.8103 -26804.1127 310.9692 496.4487 513.1942 310287.5624 -10.3768 -10.7724 PRESSURE: 49611500 -109.56 55.6289 -230.491 55.6289 752.74 -129.634 -230.491 -129.634 344.805 GPRESSURE: 49611500 -29.2383 138.304 -233.621 -222.694 749.823 -171.737 -133.516 -37.5975 377.982 PRESSAVG: 49611500 13.5994 17.6575 -47.2549 17.6575 29.355 -10.9539 -47.2549 -10.9539 -12.6741 GPRESSAVG: 49611500 12.2525 19.3883 -48.2841 21.0174 27.9888 -11.2248 -45.5456 -13.2434 -12.0934 TIMING: 49611500 CPU: 75506, 0.0089918/step Wall: 75506, 0.0089918/step, 0.970365 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49611500 1896.9042 10456.0314 6768.4096 91.9153 -67993.8255 -499.7285 0.0000 0.0000 22118.4266 -27161.8669 312.5667 -49280.2935 -26990.7487 312.2302 329.3284 366.1887 310401.2013 10.0934 9.3826 LDB: ============= START OF LOAD BALANCING ============== 75509.8 LDB: ============== END OF LOAD BALANCING =============== 75509.8 LDB: =============== DONE WITH MIGRATION ================ 75509.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75510.2 LDB: Largest compute 280 load 0.041996 is 13.9% of average load 0.302735 LDB: Average compute 0.011395 is 3.8% of average load 0.302735 LDB: TIME 75510.2 LOAD: AVG 0.302735 MAX 0.323481 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75510.2 LOAD: AVG 0.302735 MAX 0.323481 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75510.2 LOAD: AVG 0.302735 MAX 0.320195 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75510.2 LDB: =============== DONE WITH MIGRATION ================ 75510.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49612000 429.143 282.928 -54.3494 282.928 -168.476 -155.946 -54.3494 -155.946 414.685 GPRESSURE: 49612000 408.002 43.4287 -46.2264 392.507 -18.9392 -222.435 -2.881 -246.126 326.426 PRESSAVG: 49612000 72.8458 14.4294 -45.0837 14.4294 -43.2317 20.736 -45.0837 20.736 -23.3458 GPRESSAVG: 49612000 70.9449 12.6672 -45.3748 14.6412 -43.0218 19.6895 -44.1588 22.8723 -20.7354 TIMING: 49612000 CPU: 75510.6, 0.00914408/step Wall: 75510.6, 0.00914408/step, 0.985528 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49612000 1893.9993 10480.1106 6817.2057 86.4207 -67994.0881 -511.1007 0.0000 0.0000 21863.8266 -27363.6259 308.9688 -49227.4526 -27193.3741 310.4191 225.1174 238.4960 309941.7322 2.0894 2.3959 PRESSURE: 49612500 -229.255 -99.7685 283.571 -99.7685 -139.609 197.343 283.571 197.343 -220.063 GPRESSURE: 49612500 -62.3588 -66.8552 313.065 -144.526 -158.971 104.335 96.1416 221.281 -291.363 PRESSAVG: 49612500 52.5141 -7.3256 3.43669 -7.3256 -38.973 -7.31667 3.43669 -7.31667 -3.00017 GPRESSAVG: 49612500 52.199 -6.48977 4.67686 -8.90419 -39.7726 -7.28686 4.56923 -7.6001 -1.1736 TIMING: 49612500 CPU: 75515.1, 0.00909202/step Wall: 75515.1, 0.00909202/step, 0.978655 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49612500 1878.7918 10238.2906 6822.5751 85.1306 -67662.5602 -703.0614 0.0000 0.0000 21906.3860 -27434.4475 309.5702 -49340.8335 -27261.3848 309.0829 -196.3091 -170.8976 310675.9560 3.5136 3.7510 PRESSURE: 49613000 628.839 95.2046 348.011 95.2046 -198.619 -287.157 348.011 -287.157 -423.518 GPRESSURE: 49613000 673.841 -17.472 256.552 129.283 -210.138 -204.287 412.711 -383.155 -368.246 PRESSAVG: 49613000 -16.0945 -2.88712 -70.9271 -2.88712 6.82512 12.4932 -70.9271 12.4932 7.37108 GPRESSAVG: 49613000 -15.936 -4.91941 -70.5996 -3.37751 7.56664 10.45 -72.109 13.9105 4.38162 TIMING: 49613000 CPU: 75519.7, 0.00907151/step Wall: 75519.7, 0.00907151/step, 0.975187 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49613000 1841.5117 10349.1270 6848.7070 80.2327 -67846.7622 -686.2859 0.0000 0.0000 22017.1816 -27396.2880 311.1359 -49413.4696 -27225.7948 309.2645 2.2339 31.8187 309428.7626 -0.6328 -1.3293 LDB: ============= START OF LOAD BALANCING ============== 75524.4 LDB: ============== END OF LOAD BALANCING =============== 75524.4 LDB: =============== DONE WITH MIGRATION ================ 75524.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75524.7 LDB: Largest compute 118 load 0.040110 is 13.2% of average load 0.303502 LDB: Average compute 0.011395 is 3.8% of average load 0.303502 LDB: TIME 75524.7 LOAD: AVG 0.303502 MAX 0.331445 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75524.7 LOAD: AVG 0.303502 MAX 0.331445 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75524.7 LOAD: AVG 0.303502 MAX 0.321311 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75524.7 LDB: =============== DONE WITH MIGRATION ================ 75524.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49613500 92.5644 62.4074 93.0954 62.4074 -11.6915 281.064 93.0954 281.064 -85.0356 GPRESSURE: 49613500 238.815 -16.4615 173.114 55.1892 34.7061 193.698 -55.813 212.62 -172.422 PRESSAVG: 49613500 -29.716 -24.0782 19.582 -24.0782 20.497 52.1834 19.582 52.1834 13.4518 GPRESSAVG: 49613500 -30.2153 -25.4762 19.8755 -23.7716 20.8938 51.0726 18.41 51.8988 12.7697 TIMING: 49613500 CPU: 75524.2, 0.00915891/step Wall: 75524.2, 0.00915891/step, 0.983311 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49613500 1840.9035 10327.4962 6840.2260 82.1078 -67451.5062 -816.5446 0.0000 0.0000 22045.5063 -27131.8109 311.5362 -49177.3172 -26952.4026 310.8497 -1.3876 33.6999 310096.3181 1.4109 1.1494 PRESSURE: 49614000 313.959 -145.351 -192.772 -145.351 296.6 -137.596 -192.772 -137.596 -367.996 GPRESSURE: 49614000 365.072 -204.879 -356.063 51.5271 173.126 -43.494 -439.682 -138.097 -295.43 PRESSAVG: 49614000 -40.1279 -18.5122 -12.6338 -18.5122 23.6428 42.3009 -12.6338 42.3009 -36.8101 GPRESSAVG: 49614000 -41.727 -22.2725 -10.9888 -18.8874 23.3279 42.376 -15.261 44.1665 -36.829 TIMING: 49614000 CPU: 75528.8, 0.00912961/step Wall: 75528.8, 0.00912961/step, 0.978897 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49614000 1920.6387 10431.1198 6874.2317 92.8540 -67835.8435 -640.5922 0.0000 0.0000 22090.4896 -27067.1019 312.1719 -49157.5914 -26894.4609 311.6336 80.8541 80.9229 310797.5808 -17.7651 -18.4093 PRESSURE: 49614500 -484.696 -497.975 -374.124 -497.975 -104.466 -132.813 -374.124 -132.813 -109.705 GPRESSURE: 49614500 -343.741 -411.13 -484.95 -434.973 -207.211 -103.751 -264.416 -89.3681 -81.4542 PRESSAVG: 49614500 -29.4083 4.13639 -26.118 4.13639 -5.11318 36.496 -26.118 36.496 19.8185 GPRESSAVG: 49614500 -29.7906 5.70903 -25.7438 3.56478 -6.44234 37.4193 -25.8377 35.6478 18.6155 TIMING: 49614500 CPU: 75533.4, 0.00913027/step Wall: 75533.4, 0.00913026/step, 0.977699 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49614500 1883.3903 10398.3742 6878.1870 78.0778 -67468.3035 -913.5959 0.0000 0.0000 21918.3110 -27225.5592 309.7387 -49143.8702 -27047.2897 311.8740 -232.9557 -210.8021 311206.8859 -4.9010 -5.8725 LDB: ============= START OF LOAD BALANCING ============== 75539 LDB: ============== END OF LOAD BALANCING =============== 75539 LDB: =============== DONE WITH MIGRATION ================ 75539 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75539.4 LDB: Largest compute 280 load 0.041268 is 13.7% of average load 0.301214 LDB: Average compute 0.011392 is 3.8% of average load 0.301214 LDB: TIME 75539.4 LOAD: AVG 0.301214 MAX 0.327339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75539.4 LOAD: AVG 0.301214 MAX 0.327339 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75539.4 LOAD: AVG 0.301214 MAX 0.317208 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75539.4 LDB: =============== DONE WITH MIGRATION ================ 75539.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49615000 WRITING COORDINATES TO RESTART FILE AT STEP 49615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49615000 -75.5572 444.622 -1.33331 444.622 212.349 -212.709 -1.33331 -212.709 -297.662 GPRESSURE: 49615000 -65.8299 508.18 64.3611 431.01 314.727 -67.1972 -63.7743 -121.865 -349.592 PRESSAVG: 49615000 -40.1559 -11.3496 21.07 -11.3496 19.1018 7.45077 21.07 7.45077 -2.74996 GPRESSAVG: 49615000 -41.6239 -10.5538 19.6615 -9.92627 18.8251 9.09079 21.8234 7.70469 -2.72676 TIMING: 49615000 CPU: 75538, 0.00924242/step Wall: 75538, 0.00924242/step, 0.988426 hours remaining, 3769.664062 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: 49615000 1894.7482 10354.9451 6874.2029 99.0297 -67601.6429 -665.2222 0.0000 0.0000 21901.1280 -27142.8111 309.4959 -49043.9391 -26976.7907 310.2986 -53.6235 -33.5650 310151.2770 -7.9347 -8.5085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49615000 PRESSURE: 49615500 308.221 168.279 371.925 168.279 -385.363 -195.537 371.925 -195.537 -459.331 GPRESSURE: 49615500 427.448 93.8086 326.399 49.5796 -266.229 -46.6875 24.9546 -253.27 -535.797 PRESSAVG: 49615500 17.9941 37.5733 -48.5391 37.5733 6.63857 24.5609 -48.5391 24.5609 -20.5897 GPRESSAVG: 49615500 18.708 36.043 -48.713 35.4189 7.36902 22.5348 -51.4035 25.1666 -21.3093 TIMING: 49615500 CPU: 75542.6, 0.00913195/step Wall: 75542.6, 0.00913195/step, 0.975343 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49615500 1882.0925 10376.5059 6894.1503 79.1943 -67705.2510 -580.8588 0.0000 0.0000 22062.9132 -26991.2536 311.7822 -49054.1668 -26813.3093 311.1155 -178.8239 -124.8594 310809.8937 1.3476 1.5893 PRESSURE: 49616000 -255.605 -53.7711 62.0418 -53.7711 -51.5311 195.097 62.0418 195.097 253.836 GPRESSURE: 49616000 -174.076 -136.326 25.8474 -95.746 14.2342 135.579 -395.705 -44.7374 201.268 PRESSAVG: 49616000 38.4013 3.42601 5.23691 3.42601 14.3823 40.6494 5.23691 40.6494 -24.2095 GPRESSAVG: 49616000 38.2423 4.57009 4.99374 4.76689 12.9073 43.1647 4.13797 36.9769 -23.2485 TIMING: 49616000 CPU: 75547.1, 0.00912989/step Wall: 75547.1, 0.00912989/step, 0.973855 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49616000 1884.8885 10341.9486 6891.5295 80.5704 -67690.1277 -606.8107 0.0000 0.0000 22248.1509 -26849.8506 314.3999 -49098.0015 -26671.0812 311.1594 -17.7665 13.8087 310502.6604 9.5247 9.3004 PRESSURE: 49616500 -503.99 -40.4285 382.379 -40.4285 -43.7441 -157.482 382.379 -157.482 -101.021 GPRESSURE: 49616500 -431.862 113.887 267.463 158.695 -24.0601 -93.1905 277.189 -275.099 -143.357 PRESSAVG: 49616500 -60.7354 10.0881 11.0044 10.0881 21.6221 19.3356 11.0044 19.3356 11.8317 GPRESSAVG: 49616500 -61.5146 8.72802 9.20805 11.1246 21.4112 20.291 9.99329 20.9117 11.084 TIMING: 49616500 CPU: 75551.7, 0.00918064/step Wall: 75551.7, 0.00918064/step, 0.977993 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49616500 1870.5945 10399.6698 6861.6123 78.4626 -67294.1843 -866.8090 0.0000 0.0000 22017.6453 -26933.0088 311.1425 -48950.6541 -26752.5907 312.4809 -216.2518 -199.7595 310195.9525 -9.0939 -9.6731 LDB: ============= START OF LOAD BALANCING ============== 75553.7 LDB: ============== END OF LOAD BALANCING =============== 75553.7 LDB: =============== DONE WITH MIGRATION ================ 75553.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75554 LDB: Largest compute 280 load 0.040734 is 13.5% of average load 0.302388 LDB: Average compute 0.011384 is 3.8% of average load 0.302388 LDB: TIME 75554 LOAD: AVG 0.302388 MAX 0.332787 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75554 LOAD: AVG 0.302388 MAX 0.332787 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75554 LOAD: AVG 0.302388 MAX 0.320405 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75554 LDB: =============== DONE WITH MIGRATION ================ 75554 Info: useSync: 1 useProxySync: 0 PRESSURE: 49617000 -258.5 648.715 -105.023 648.715 -121.538 -237.606 -105.023 -237.606 -153.991 GPRESSURE: 49617000 -206.068 598.163 -202.367 564.297 -3.01439 -281.317 -152.729 -65.9302 -283.694 PRESSAVG: 49617000 -27.3929 27.9138 11.4992 27.9138 30.9114 81.9917 11.4992 81.9917 -16.533 GPRESSAVG: 49617000 -26.0647 29.8794 10.8375 26.497 31.9849 81.0445 13.4753 81.3851 -17.3869 TIMING: 49617000 CPU: 75556.3, 0.00916166/step Wall: 75556.3, 0.00916166/step, 0.974699 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49617000 1915.7311 10377.3978 6846.4548 84.0278 -67757.8858 -792.4425 0.0000 0.0000 21868.7788 -27457.9379 309.0388 -49326.7167 -27278.3932 312.0273 -178.0096 -164.2587 311218.6086 -4.3382 -3.8222 PRESSURE: 49617500 -589.295 110.23 -210.176 110.23 -301.271 94.8327 -210.176 94.8327 567.457 GPRESSURE: 49617500 -391.163 71.9756 -202.695 -8.67162 -379.076 -13.3662 -43.1104 -30.4197 573.66 PRESSAVG: 49617500 -68.3171 93.5732 38.8336 93.5732 54.3984 44.2853 38.8336 44.2853 13.7474 GPRESSAVG: 49617500 -68.4167 92.3785 37.4543 93.1816 54.6775 44.7909 37.6729 43.3312 12.4362 TIMING: 49617500 CPU: 75560.9, 0.00913244/step Wall: 75560.9, 0.00913243/step, 0.970321 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49617500 1891.0070 10359.0989 6855.0730 72.8453 -67614.8823 -745.3408 0.0000 0.0000 22095.2966 -27086.9022 312.2398 -49182.1989 -26912.8807 309.8833 -107.7031 -65.5264 311460.7293 -0.0571 -0.4343 PRESSURE: 49618000 -591.925 -138.353 47.6497 -138.353 83.6436 718.679 47.6497 718.679 880.164 GPRESSURE: 49618000 -427.384 -171.184 102.613 -253.26 0.884062 599.029 201.852 698.03 823.24 PRESSAVG: 49618000 -43.498 4.72028 57.0171 4.72028 22.8519 36.2586 57.0171 36.2586 -42.7083 GPRESSAVG: 49618000 -44.201 5.00306 58.7648 4.65682 22.8151 35.5654 57.5146 34.9374 -43.2011 TIMING: 49618000 CPU: 75565.4, 0.00908262/step Wall: 75565.4, 0.00908262/step, 0.963767 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49618000 1787.2259 10272.8576 6796.9848 91.9382 -67731.8482 -648.5049 0.0000 0.0000 21768.3185 -27663.0281 307.6191 -49431.3466 -27495.4059 309.3145 123.9610 132.2467 310902.0823 -21.1182 -21.5290 LDB: ============= START OF LOAD BALANCING ============== 75568.3 LDB: ============== END OF LOAD BALANCING =============== 75568.3 LDB: =============== DONE WITH MIGRATION ================ 75568.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75568.6 LDB: Largest compute 280 load 0.045048 is 14.9% of average load 0.301682 LDB: Average compute 0.011438 is 3.8% of average load 0.301682 LDB: TIME 75568.6 LOAD: AVG 0.301682 MAX 0.32762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75568.6 LOAD: AVG 0.301682 MAX 0.32762 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75568.6 LOAD: AVG 0.301682 MAX 0.319483 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75568.6 LDB: =============== DONE WITH MIGRATION ================ 75568.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49618500 -138.089 -336.74 123.186 -336.74 99.0784 140.691 123.186 140.691 -199.663 GPRESSURE: 49618500 -23.8412 -337.93 13.6633 -232.46 6.64611 234.913 113.926 38.4766 -188.729 PRESSAVG: 49618500 -19.6223 -26.6629 35.554 -26.6629 39.8552 69.3057 35.554 69.3057 4.33715 GPRESSAVG: 49618500 -19.4514 -28.6978 35.8035 -23.2786 39.0979 69.3572 35.7894 68.2453 5.58371 TIMING: 49618500 CPU: 75570, 0.00911952/step Wall: 75570, 0.00911952/step, 0.966416 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49618500 1849.7101 10288.2910 6835.9775 85.0824 -67796.4582 -605.1195 0.0000 0.0000 21854.9267 -27487.5900 308.8430 -49342.5167 -27333.3715 308.3595 -79.5582 -68.6412 311135.8003 8.1900 8.4101 PRESSURE: 49619000 146.232 112.454 -185.424 112.454 423.43 91.1613 -185.424 91.1613 335.986 GPRESSURE: 49619000 194.257 4.28236 -375.046 -9.08141 373.583 18.7112 -82.3698 142.699 348.609 PRESSAVG: 49619000 36.6091 -21.9907 -26.0811 -21.9907 -32.6889 29.1584 -26.0811 29.1584 -13.8618 GPRESSAVG: 49619000 36.2467 -24.1129 -26.8054 -21.4615 -29.5987 29.0559 -24.4531 30.2248 -14.149 TIMING: 49619000 CPU: 75574.5, 0.00909067/step Wall: 75574.5, 0.00909068/step, 0.962097 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49619000 1871.4577 10401.3606 6867.7253 74.0156 -67870.7069 -563.9196 0.0000 0.0000 22128.3270 -27091.7403 312.7066 -49220.0673 -26910.3445 310.2776 301.8826 305.4830 309911.3263 -3.3139 -2.5003 PRESSURE: 49619500 -133.239 -190.13 133.163 -190.13 -678.148 164.018 133.163 164.018 -692.027 GPRESSURE: 49619500 5.02561 -63.3272 93.3404 -132.316 -680.606 90.8023 139.539 270.331 -731.223 PRESSAVG: 49619500 16.0884 -28.9385 29.8572 -28.9385 19.4809 71.8188 29.8572 71.8188 -8.82071 GPRESSAVG: 49619500 15.5647 -26.4573 30.6205 -29.3748 18.4898 73.2176 28.7662 69.8003 -10.1445 TIMING: 49619500 CPU: 75579, 0.00903642/step Wall: 75579, 0.00903642/step, 0.9551 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49619500 1854.9788 10288.4508 6877.1402 103.6276 -67626.2914 -689.9769 0.0000 0.0000 21885.8232 -27306.2477 309.2796 -49192.0709 -27129.5924 310.4326 -501.1381 -468.9343 311482.4443 8.9162 7.9700 LDB: ============= START OF LOAD BALANCING ============== 75582.8 LDB: ============== END OF LOAD BALANCING =============== 75582.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75582.8 LDB: ============= START OF LOAD BALANCING ============== 75583.2 LDB: Largest compute 280 load 0.044756 is 14.8% of average load 0.301583 LDB: Average compute 0.011332 is 3.8% of average load 0.301583 LDB: TIME 75583.2 LOAD: AVG 0.301583 MAX 0.325357 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75583.2 LOAD: AVG 0.301583 MAX 0.325357 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75583.2 LOAD: AVG 0.301583 MAX 0.319455 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75583.2 LDB: =============== DONE WITH MIGRATION ================ 75583.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49620000 WRITING COORDINATES TO RESTART FILE AT STEP 49620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49620000 330.973 17.0646 135.345 17.0646 -358.371 -152.996 135.345 -152.996 -168.073 GPRESSURE: 49620000 305.603 -96.3976 174.811 -267.445 -326.366 -246.52 133.658 -175.747 -134.041 PRESSAVG: 49620000 -25.0248 3.52182 35.3247 3.52182 28.1903 19.8789 35.3247 19.8789 25.2385 GPRESSAVG: 49620000 -26.0386 4.2224 36.8073 4.6621 27.4296 20.9814 33.9914 19.593 27.411 TIMING: 49620000 CPU: 75583.6, 0.00910321/step Wall: 75583.6, 0.00910321/step, 0.960894 hours remaining, 3769.664062 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: 49620000 1881.4512 10366.7774 6892.4482 90.3152 -67724.9765 -619.2202 0.0000 0.0000 21815.0410 -27298.1636 308.2794 -49113.2046 -27128.7004 308.9730 -65.1567 -51.6010 311002.0316 9.4680 9.6007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49620000 WRITING VELOCITIES TO RESTART FILE AT STEP 49620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49620500 -624.74 -247.607 61.7806 -247.607 -822.309 -6.17949 61.7806 -6.17949 -1050.24 GPRESSURE: 49620500 -669.364 -221.367 61.0623 60.2876 -747.175 239.634 38.1622 3.02222 -1004.89 PRESSAVG: 49620500 -51.822 -24.8382 -11.0548 -24.8382 26.9265 13.6192 -11.0548 13.6192 -2.25666 GPRESSAVG: 49620500 -53.6571 -24.5136 -12.4761 -23.6935 28.8941 14.7282 -12.9854 11.1146 -3.13427 TIMING: 49620500 CPU: 75588.2, 0.00914558/step Wall: 75588.2, 0.00914558/step, 0.964096 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49620500 1916.1666 10412.0019 6871.4411 85.2226 -67446.7295 -788.5944 0.0000 0.0000 21801.9509 -27148.5408 308.0944 -48950.4916 -26978.9808 310.5924 -832.4283 -807.1421 313057.5940 -9.0507 -9.2991 PRESSURE: 49621000 211.643 -90.4089 -103.655 -90.4089 -404.129 -205.312 -103.655 -205.312 322.961 GPRESSURE: 49621000 68.3287 47.8123 -214.904 87.5744 -320.975 -164.9 -327.75 -156.208 403.242 PRESSAVG: 49621000 -67.4316 -38.5845 -5.54352 -38.5845 66.1702 -18.3568 -5.54352 -18.3568 18.1355 GPRESSAVG: 49621000 -68.1437 -37.6933 -6.4868 -39.4648 65.3246 -19.2796 -3.68275 -17.8067 18.5079 TIMING: 49621000 CPU: 75592.7, 0.00912442/step Wall: 75592.7, 0.00912442/step, 0.960599 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49621000 1879.8901 10438.7976 6914.1384 77.6414 -67682.1374 -669.5413 0.0000 0.0000 21877.0926 -27164.1186 309.1562 -49041.2112 -27000.3492 311.4085 43.4916 50.1985 311883.8706 5.6247 5.2296 LDB: ============= START OF LOAD BALANCING ============== 75597.4 LDB: ============== END OF LOAD BALANCING =============== 75597.4 LDB: =============== DONE WITH MIGRATION ================ 75597.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75597.7 LDB: Largest compute 280 load 0.043123 is 14.3% of average load 0.301131 LDB: Average compute 0.011358 is 3.8% of average load 0.301131 LDB: TIME 75597.7 LOAD: AVG 0.301131 MAX 0.326337 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75597.7 LOAD: AVG 0.301131 MAX 0.326337 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75597.7 LOAD: AVG 0.301131 MAX 0.318578 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75597.7 LDB: =============== DONE WITH MIGRATION ================ 75597.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49621500 -127.535 50.1206 38.7674 50.1206 205.905 23.8427 38.7674 23.8427 460.031 GPRESSURE: 49621500 -46.9143 -36.7974 12.456 227.38 72.991 116.242 -123.002 -125.463 450.998 PRESSAVG: 49621500 -11.714 -14.8316 -3.2098 -14.8316 3.76248 -21.5545 -3.2098 -21.5545 15.453 GPRESSAVG: 49621500 -9.8693 -16.4971 -2.07874 -13.8149 3.47239 -22.553 -3.40081 -22.7947 13.963 TIMING: 49621500 CPU: 75597.2, 0.00905303/step Wall: 75597.2, 0.00905303/step, 0.951826 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49621500 1871.5851 10337.4084 6819.8896 76.4436 -67610.7709 -691.3589 0.0000 0.0000 21974.2490 -27222.5541 310.5292 -49196.8031 -27046.7447 310.5268 179.4670 159.0248 311831.4305 2.5005 2.5220 PRESSURE: 49622000 210.248 3.92128 43.5643 3.92128 -248.138 -97.6226 43.5643 -97.6226 -64.4073 GPRESSURE: 49622000 348.994 -102.256 17.6702 69.2329 -257.999 45.0397 0.350552 -30.7424 -142.262 PRESSAVG: 49622000 -2.60623 71.7724 40.3837 71.7724 8.60131 13.3141 40.3837 13.3141 -6.59705 GPRESSAVG: 49622000 -1.8537 70.3523 41.0905 71.0726 7.62907 13.9888 42.2083 15.285 -5.91789 TIMING: 49622000 CPU: 75601.8, 0.00909455/step Wall: 75601.8, 0.00909455/step, 0.954927 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49622000 1859.0942 10301.2444 6844.9104 76.4101 -67339.0344 -821.7485 0.0000 0.0000 21877.7479 -27201.3760 309.1655 -49079.1239 -27027.6277 310.4987 -34.0989 -17.0889 311550.0921 -0.2007 -0.0475 PRESSURE: 49622500 61.863 -133.57 -28.8275 -133.57 315.235 -107.292 -28.8275 -107.292 94.7414 GPRESSURE: 49622500 32.3014 -47.5948 37.6966 -190.124 317.504 -51.5268 28.5759 75.6697 180.583 PRESSAVG: 49622500 20.6694 -12.4336 -15.0713 -12.4336 -52.2645 16.7259 -15.0713 16.7259 -9.7457 GPRESSAVG: 49622500 22.5944 -11.9082 -13.9008 -10.3739 -50.1999 17.557 -16.0552 17.3068 -10.6638 TIMING: 49622500 CPU: 75606.3, 0.00910141/step Wall: 75606.3, 0.00910142/step, 0.954385 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49622500 1847.7055 10259.6246 6842.3158 87.2062 -67749.2013 -484.9691 0.0000 0.0000 21914.5380 -27282.7805 309.6854 -49197.3184 -27108.5288 309.1257 157.2799 176.7964 311022.4475 -13.7803 -12.7564 LDB: ============= START OF LOAD BALANCING ============== 75612 LDB: ============== END OF LOAD BALANCING =============== 75612 LDB: =============== DONE WITH MIGRATION ================ 75612 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75612.3 LDB: Largest compute 2481 load 0.041534 is 13.8% of average load 0.301459 LDB: Average compute 0.011315 is 3.8% of average load 0.301459 LDB: TIME 75612.3 LOAD: AVG 0.301459 MAX 0.328088 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75612.3 LOAD: AVG 0.301459 MAX 0.328088 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75612.3 LOAD: AVG 0.301459 MAX 0.3195 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75612.3 LDB: =============== DONE WITH MIGRATION ================ 75612.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49623000 -214.272 157.261 77.4214 157.261 118.989 -189.432 77.4214 -189.432 475.758 GPRESSURE: 49623000 -74.1201 317.767 -15.3247 185.441 189.667 -102.202 44.5735 -279.464 353.188 PRESSAVG: 49623000 -43.7711 51.3063 -23.911 51.3063 14.5533 -25.9977 -23.911 -25.9977 12.7748 GPRESSAVG: 49623000 -43.5241 52.9853 -23.7598 51.5209 13.7504 -24.452 -24.1348 -27.3763 11.6318 TIMING: 49623000 CPU: 75610.9, 0.00921332/step Wall: 75610.9, 0.00921332/step, 0.96484 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49623000 1866.2930 10177.7575 6842.2076 102.4801 -67990.3264 -345.2617 0.0000 0.0000 21792.7835 -27554.0663 307.9648 -49346.8498 -27385.1025 309.6210 126.8250 156.2452 310483.5590 -5.4810 -6.0473 PRESSURE: 49623500 -42.0408 18.9305 220.438 18.9305 234.027 175.96 220.438 175.96 -420.712 GPRESSURE: 49623500 -57.8085 -89.5266 184.579 -50.4985 90.7958 -78.2496 349.483 34.8161 -242.676 PRESSAVG: 49623500 4.04703 -3.58543 56.0729 -3.58543 58.465 -70.6366 56.0729 -70.6366 9.67583 GPRESSAVG: 49623500 3.16214 -6.28254 57.3912 -4.9865 59.7016 -72.4903 58.1787 -70.6579 9.3705 TIMING: 49623500 CPU: 75615.5, 0.00909993/step Wall: 75615.5, 0.00909992/step, 0.9517 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49623500 1823.2561 10161.4678 6856.3003 84.4746 -67529.2764 -702.7462 0.0000 0.0000 21864.1007 -27442.4230 308.9726 -49306.5237 -27266.4782 308.8394 -76.2420 -69.8963 311985.3907 24.0626 24.0781 PRESSURE: 49624000 -88.7601 16.2729 251.782 16.2729 25.6709 75.8896 251.782 75.8896 -851.437 GPRESSURE: 49624000 -135.858 -111.816 247.281 38.4607 -53.2394 143.865 221.691 29.4932 -688.104 PRESSAVG: 49624000 1.19314 68.1996 -51.6336 68.1996 -7.96837 -47.7083 -51.6336 -47.7083 4.42473 GPRESSAVG: 49624000 -0.0748912 68.9815 -50.3897 68.7114 -8.88443 -45.4575 -49.9729 -48.6015 4.66985 TIMING: 49624000 CPU: 75620, 0.00904399/step Wall: 75620, 0.00904399/step, 0.944595 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49624000 1883.0549 10386.5360 6923.1073 80.8334 -67731.7931 -599.5122 0.0000 0.0000 21955.1111 -27102.6625 310.2588 -49057.7737 -26943.1861 309.5749 -304.8420 -292.4003 310704.9167 -0.7835 -1.4298 PRESSURE: 49624500 25.5497 40.15 145.507 40.15 -205.626 643.359 145.507 643.359 -358.743 GPRESSURE: 49624500 146.925 174.448 152.329 129.827 -204.27 437.827 150.557 579.419 -406.224 PRESSAVG: 49624500 -79.8439 -35.1676 60.4096 -35.1676 32.1486 -3.02101 60.4096 -3.02101 -19.4582 GPRESSAVG: 49624500 -80.7466 -36.4179 60.7619 -33.7898 32.2914 -4.52225 59.9431 -0.643701 -17.7111 TIMING: 49624500 CPU: 75624.5, 0.00901965/step Wall: 75624.5, 0.00901965/step, 0.940799 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49624500 1859.0203 10349.2561 6944.5859 88.2022 -67772.3635 -627.9145 0.0000 0.0000 21986.2772 -27172.9362 310.6992 -49159.2134 -27001.9363 311.4709 -179.6062 -154.5230 310221.4551 -22.3845 -22.0554 LDB: ============= START OF LOAD BALANCING ============== 75626.5 LDB: ============== END OF LOAD BALANCING =============== 75626.5 LDB: =============== DONE WITH MIGRATION ================ 75626.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75626.8 LDB: Largest compute 2481 load 0.040293 is 13.4% of average load 0.301191 LDB: Average compute 0.011375 is 3.8% of average load 0.301191 LDB: TIME 75626.8 LOAD: AVG 0.301191 MAX 0.327055 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75626.8 LOAD: AVG 0.301191 MAX 0.327055 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75626.8 LOAD: AVG 0.301191 MAX 0.318792 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75626.8 LDB: =============== DONE WITH MIGRATION ================ 75626.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49625000 WRITING COORDINATES TO RESTART FILE AT STEP 49625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49625000 271.953 520.339 393.467 520.339 355.778 151.226 393.467 151.226 315.272 GPRESSURE: 49625000 281.6 285.614 331.374 409.153 405.353 133.906 311.597 201.646 378.654 PRESSAVG: 49625000 -22.3951 -54.823 -21.3667 -54.823 25.8755 32.0856 -21.3667 32.0856 -14.5376 GPRESSAVG: 49625000 -21.5576 -54.6094 -20.723 -53.3825 25.7954 32.4897 -24.6451 31.5763 -13.8764 TIMING: 49625000 CPU: 75629, 0.00900505/step Wall: 75629, 0.00900505/step, 0.938026 hours remaining, 3769.664062 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: 49625000 1895.0398 10402.6589 6899.0565 84.0314 -68113.6623 -349.3186 0.0000 0.0000 21854.9872 -27327.2071 308.8439 -49182.1943 -27161.2714 309.5675 314.3343 355.2024 311637.3998 -3.6857 -3.2129 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49625000 PRESSURE: 49625500 581.673 -82.7272 37.6934 -82.7272 290.316 140.153 37.6934 140.153 303.435 GPRESSURE: 49625500 492.636 -16.8586 99.917 -131.535 499.712 363.036 -126.707 -29.9621 172.423 PRESSAVG: 49625500 -11.1606 -18.2998 -26.2496 -18.2998 55.0392 -35.6026 -26.2496 -35.6026 -4.29624 GPRESSAVG: 49625500 -9.73167 -18.9269 -26.9858 -19.9265 55.9454 -33.461 -25.8275 -36.6911 -4.53984 TIMING: 49625500 CPU: 75633.6, 0.00908161/step Wall: 75633.6, 0.00908161/step, 0.944739 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49625500 1867.2492 10364.7484 6923.6636 87.8683 -67723.4719 -705.6987 0.0000 0.0000 21934.2077 -27251.4333 309.9634 -49185.6410 -27078.3536 310.1360 391.8081 388.2568 309520.5046 13.1941 13.8913 PRESSURE: 49626000 151.04 -55.9456 436.919 -55.9456 -657.602 -74.4256 436.919 -74.4256 -207.054 GPRESSURE: 49626000 147.602 133.079 403.446 -1.01773 -645.292 3.63807 361.915 -223.693 -101.468 PRESSAVG: 49626000 36.4867 39.9767 -39.5935 39.9767 48.359 -2.0474 -39.5935 -2.0474 -10.4157 GPRESSAVG: 49626000 34.4814 38.2826 -38.5664 41.5358 45.9385 -3.30715 -42.341 -1.46523 -8.47869 TIMING: 49626000 CPU: 75638.1, 0.00907401/step Wall: 75638.1, 0.00907401/step, 0.942689 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49626000 1924.4170 10463.0969 6841.5095 78.0440 -67601.0279 -749.7937 0.0000 0.0000 22123.7816 -26919.9727 312.6423 -49043.7543 -26747.4106 311.2117 -237.8720 -199.7194 310270.1773 24.8100 23.9804 LDB: ============= START OF LOAD BALANCING ============== 75641 LDB: ============== END OF LOAD BALANCING =============== 75641 LDB: =============== DONE WITH MIGRATION ================ 75641 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75641.3 LDB: Largest compute 280 load 0.041070 is 13.6% of average load 0.302104 LDB: Average compute 0.011387 is 3.8% of average load 0.302104 LDB: TIME 75641.3 LOAD: AVG 0.302104 MAX 0.32651 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75641.3 LOAD: AVG 0.302104 MAX 0.32651 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75641.3 LOAD: AVG 0.302104 MAX 0.319676 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75641.3 LDB: =============== DONE WITH MIGRATION ================ 75641.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49626500 -453.058 18.7638 -186.28 18.7638 -240.574 24.1465 -186.28 24.1465 -346.002 GPRESSURE: 49626500 -443.128 35.9143 -188.569 168.123 -211.012 105.377 -60.042 139.607 -369.291 PRESSAVG: 49626500 16.6769 -10.3646 -7.97242 -10.3646 24.2114 30.1434 -7.97242 30.1434 -12.6963 GPRESSAVG: 49626500 16.7715 -12.9043 -7.62236 -10.2395 24.7701 30.0081 -5.04769 29.9602 -13.7173 TIMING: 49626500 CPU: 75642.7, 0.00915131/step Wall: 75642.7, 0.00915131/step, 0.949449 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49626500 1829.7648 10397.4543 6912.2061 104.3023 -67613.1596 -711.3751 0.0000 0.0000 21813.0839 -27267.7233 308.2517 -49080.8072 -27100.3898 310.4077 -346.5446 -341.1434 311384.0595 9.3974 9.2748 PRESSURE: 49627000 -317.861 -35.306 237.553 -35.306 49.0581 461.08 237.553 461.08 245.691 GPRESSURE: 49627000 -287.936 -51.9855 292.585 -148.676 59.3016 305.434 9.45536 490.261 212.076 PRESSAVG: 49627000 -41.9969 -36.9381 0.355194 -36.9381 75.8772 -64.2445 0.355194 -64.2445 6.6707 GPRESSAVG: 49627000 -41.2974 -37.1148 2.08113 -36.1947 75.1071 -63.9106 -2.17784 -63.1816 6.00042 TIMING: 49627000 CPU: 75647.2, 0.00908504/step Wall: 75647.2, 0.00908504/step, 0.941311 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49627000 1856.7946 10180.7344 6874.2958 84.7205 -67879.9513 -543.0346 0.0000 0.0000 21977.6412 -27448.7994 310.5771 -49426.4406 -27279.3106 309.9819 -7.7037 -5.5195 310306.6094 13.5170 13.2700 PRESSURE: 49627500 578.266 -78.1643 57.825 -78.1643 -45.3069 -43.6851 57.825 -43.6851 268.058 GPRESSURE: 49627500 572.194 19.4292 -58.0133 -66.3421 58.9215 4.51257 23.2277 81.3215 233.227 PRESSAVG: 49627500 4.01866 -12.4746 -10.177 -12.4746 -27.0107 -27.4686 -10.177 -27.4686 -22.6637 GPRESSAVG: 49627500 5.2129 -10.8963 -10.6084 -11.6307 -27.0333 -28.3771 -7.69264 -28.1362 -21.3399 TIMING: 49627500 CPU: 75651.8, 0.00910774/step Wall: 75651.8, 0.00910775/step, 0.942399 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49627500 1876.1064 10393.3370 6867.2142 83.9312 -67693.1103 -706.6123 0.0000 0.0000 21772.1144 -27407.0194 307.6727 -49179.1338 -27237.2721 309.3534 267.0059 288.1140 310104.3658 -15.2186 -14.3868 LDB: ============= START OF LOAD BALANCING ============== 75655.5 LDB: ============== END OF LOAD BALANCING =============== 75655.5 LDB: =============== DONE WITH MIGRATION ================ 75655.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75655.9 LDB: Largest compute 2533 load 0.040093 is 13.3% of average load 0.301818 LDB: Average compute 0.011366 is 3.8% of average load 0.301818 LDB: TIME 75655.9 LOAD: AVG 0.301818 MAX 0.324419 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75655.9 LOAD: AVG 0.301818 MAX 0.324419 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75655.9 LOAD: AVG 0.301818 MAX 0.319744 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75655.9 LDB: =============== DONE WITH MIGRATION ================ 75655.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49628000 -387.32 -91.8898 18.4658 -91.8898 68.4845 82.833 18.4658 82.833 325.777 GPRESSURE: 49628000 -156.556 -335.969 72.1166 -135.828 62.6176 96.7851 134.71 2.8697 209.067 PRESSAVG: 49628000 -50.8788 -21.0984 -90.4824 -21.0984 19.2257 40.5406 -90.4824 40.5406 -9.83001 GPRESSAVG: 49628000 -50.6742 -21.9161 -90.2554 -19.9756 20.869 39.2244 -87.6639 39.7799 -9.52506 TIMING: 49628000 CPU: 75656.3, 0.00909281/step Wall: 75656.3, 0.00909281/step, 0.939591 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49628000 1856.6214 10347.3953 6802.9755 73.1622 -67821.3344 -661.4200 0.0000 0.0000 21951.8151 -27450.7848 310.2122 -49402.5999 -27277.5973 308.9195 2.3137 38.3761 311191.8616 -13.8277 -13.1101 PRESSURE: 49628500 9.68316 104.364 -134.253 104.364 535.092 306.648 -134.253 306.648 -864.933 GPRESSURE: 49628500 111.401 76.3454 -51.2051 75.6798 382.429 364.717 13.9331 58.0038 -767.302 PRESSAVG: 49628500 -13.5083 10.5551 -7.51611 10.5551 15.8116 50.3093 -7.51611 50.3093 8.42322 GPRESSAVG: 49628500 -14.6326 11.3051 -4.93727 10.2268 15.1153 48.2012 -7.90319 52.872 9.50517 TIMING: 49628500 CPU: 75660.9, 0.00906906/step Wall: 75660.9, 0.00906905/step, 0.935876 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49628500 1863.5981 10299.5783 6845.0569 76.8023 -67891.5404 -464.4850 0.0000 0.0000 21937.6136 -27333.3762 310.0115 -49270.9898 -27165.3495 309.1515 -106.7194 -91.1576 311041.5825 3.5755 3.3293 PRESSURE: 49629000 39.0496 113.824 192.882 113.824 -407.822 40.8473 192.882 40.8473 571.961 GPRESSURE: 49629000 13.423 52.4477 364.524 67.42 -324.276 30.9537 188.428 140.32 552.447 PRESSAVG: 49629000 -48.7597 -54.2011 58.81 -54.2011 -8.11811 59.5398 58.81 59.5398 5.49884 GPRESSAVG: 49629000 -49.9074 -55.867 56.8407 -53.4584 -9.42958 59.6251 58.5862 60.2683 7.06005 TIMING: 49629000 CPU: 75665.4, 0.00909184/step Wall: 75665.4, 0.00909184/step, 0.936965 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49629000 1845.7193 10287.7279 6869.0752 83.8850 -67901.5497 -589.2235 0.0000 0.0000 22013.3736 -27390.9923 311.0821 -49404.3659 -27226.9504 309.4836 67.7296 80.5314 310860.2749 -17.1263 -17.4256 LDB: ============= START OF LOAD BALANCING ============== 75670.1 LDB: ============== END OF LOAD BALANCING =============== 75670.1 LDB: =============== DONE WITH MIGRATION ================ 75670.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75670.4 LDB: Largest compute 2450 load 0.040150 is 13.2% of average load 0.303601 LDB: Average compute 0.011367 is 3.7% of average load 0.303601 LDB: TIME 75670.4 LOAD: AVG 0.303601 MAX 0.330858 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75670.5 LOAD: AVG 0.303601 MAX 0.330858 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75670.5 LOAD: AVG 0.303601 MAX 0.321125 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75670.5 LDB: =============== DONE WITH MIGRATION ================ 75670.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49629500 -218.736 -70.6037 -450.033 -70.6037 -40.3449 588.61 -450.033 588.61 -382.547 GPRESSURE: 49629500 -112.8 150.078 -326.527 -250.696 -79.8284 567.314 -455.73 473.002 -407.121 PRESSAVG: 49629500 -21.3145 -72.53 87.3962 -72.53 34.9191 41.6983 87.3962 41.6983 28.547 GPRESSAVG: 49629500 -20.3696 -72.4113 86.9888 -71.8573 35.3512 41.1606 86.2707 43.5209 29.7318 TIMING: 49629500 CPU: 75670, 0.00910635/step Wall: 75670, 0.00910635/step, 0.937195 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49629500 1843.1184 10442.9518 6937.9042 95.9782 -67520.9301 -947.3260 0.0000 0.0000 21856.9134 -27291.3901 308.8711 -49148.3035 -27119.9138 310.2657 -213.8759 -199.9167 310710.6519 14.0506 14.9045 WRITING COORDINATES TO DCD FILE AT STEP 49630000 WRITING COORDINATES TO RESTART FILE AT STEP 49630000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49630000 164.588 58.8024 -41.9947 58.8024 404.67 -5.1069 -41.9947 -5.1069 438.976 GPRESSURE: 49630000 202.853 -26.2036 -3.05235 5.34424 364.411 23.4301 -17.4868 92.9555 480.958 PRESSAVG: 49630000 -34.4897 -7.79108 19.6624 -7.79108 50.3123 71.5419 19.6624 71.5419 -24.3134 GPRESSAVG: 49630000 -31.4386 -8.23006 19.4215 -5.24971 49.2528 72.7304 19.1937 74.1991 -25.6981 TIMING: 49630000 CPU: 75674.5, 0.00914239/step Wall: 75674.5, 0.00914239/step, 0.939635 hours remaining, 3769.664062 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: 49630000 1858.1944 10437.8970 6876.7264 96.1006 -67973.4549 -547.9828 0.0000 0.0000 21970.3196 -27282.1998 310.4737 -49252.5193 -27111.2459 310.5403 336.0779 349.4071 309469.3629 -2.8302 -2.6280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49630000 WRITING VELOCITIES TO RESTART FILE AT STEP 49630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49630500 -164.695 50.0815 267.43 50.0815 240.863 231.648 267.43 231.648 51.0845 GPRESSURE: 49630500 -217.623 -204.46 193.555 -127.39 227.308 52.5953 449.523 54.4654 138.72 PRESSAVG: 49630500 18.308 13.6677 82.1026 13.6677 47.081 8.50571 82.1026 8.50571 -27.2794 GPRESSAVG: 49630500 17.1569 14.7045 82.8466 11.2463 48.5756 8.02988 81.5584 8.23576 -27.8436 TIMING: 49630500 CPU: 75679.1, 0.00909964/step Wall: 75679.1, 0.00909963/step, 0.933976 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49630500 1866.1143 10376.6713 6857.7482 91.9619 -67866.8745 -680.7183 0.0000 0.0000 21920.0522 -27435.0449 309.7633 -49355.0971 -27252.9792 310.1292 42.4174 49.4683 308882.1743 12.7032 12.6296 LDB: ============= START OF LOAD BALANCING ============== 75684.7 LDB: ============== END OF LOAD BALANCING =============== 75684.7 LDB: =============== DONE WITH MIGRATION ================ 75684.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75685.1 LDB: Largest compute 2532 load 0.040116 is 13.2% of average load 0.303572 LDB: Average compute 0.011372 is 3.7% of average load 0.303572 LDB: TIME 75685.1 LOAD: AVG 0.303572 MAX 0.330189 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75685.1 LOAD: AVG 0.303572 MAX 0.330189 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75685.1 LOAD: AVG 0.303572 MAX 0.321461 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75685.1 LDB: =============== DONE WITH MIGRATION ================ 75685.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49631000 -750.716 108.921 284.918 108.921 -183.108 -327.849 284.918 -327.849 -97.3078 GPRESSURE: 49631000 -657.676 96.4364 195.604 -124.657 -78.4499 -418.496 263.418 -255.955 -215.788 PRESSAVG: 49631000 16.4403 68.2537 25.28 68.2537 27.8333 -15.2833 25.28 -15.2833 26.8358 GPRESSAVG: 49631000 18.0861 68.416 25.2684 70.5885 27.4912 -16.4156 25.9306 -12.7915 27.9172 TIMING: 49631000 CPU: 75683.7, 0.00918934/step Wall: 75683.7, 0.00918934/step, 0.941907 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49631000 1867.2809 10288.8760 6909.0546 82.8338 -67664.1420 -696.4820 0.0000 0.0000 21776.9396 -27435.6391 307.7409 -49212.5787 -27267.2555 310.1106 -343.7107 -317.3048 310643.5700 23.7031 24.4982 PRESSURE: 49631500 -520.91 -383.813 362.07 -383.813 -12.452 352.393 362.07 352.393 -567.484 GPRESSURE: 49631500 -518.234 -349.96 407.789 -368.161 101.31 213.394 383.494 472.092 -588.793 PRESSAVG: 49631500 -17.9777 -7.80172 75.7937 -7.80172 -10.0857 -5.18673 75.7937 -5.18673 16.0716 GPRESSAVG: 49631500 -18.8341 -8.00606 75.6913 -6.84162 -10.003 -3.93242 76.7881 -5.0452 14.6636 TIMING: 49631500 CPU: 75688.3, 0.00916259/step Wall: 75688.3, 0.00916259/step, 0.937893 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49631500 1861.1643 10310.5105 6900.5290 80.7835 -67442.3706 -906.4943 0.0000 0.0000 21963.3065 -27232.5710 310.3746 -49195.8775 -27053.2935 309.6745 -366.9484 -335.2390 311058.3559 -3.9973 -4.7245 PRESSURE: 49632000 -128.224 226.99 -318.76 226.99 217.071 130.241 -318.76 130.241 705.922 GPRESSURE: 49632000 20.7872 118.798 -300.616 136.34 264.476 107.558 -32.0697 76.1201 589.318 PRESSAVG: 49632000 -26.2717 -25.3277 2.12132 -25.3277 6.66001 -1.87014 2.12132 -1.87014 -8.24469 GPRESSAVG: 49632000 -27.4191 -24.5473 0.781458 -25.1705 5.26546 -4.51998 3.96173 -5.21179 -9.5265 TIMING: 49632000 CPU: 75692.8, 0.00916509/step Wall: 75692.8, 0.00916509/step, 0.936875 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49632000 1861.3114 10342.3404 6850.1847 91.7168 -67867.6265 -565.1958 0.0000 0.0000 22125.2734 -27161.9955 312.6634 -49287.2689 -26989.3827 311.1791 264.9231 291.5272 310697.3793 -9.2855 -10.5601 PRESSURE: 49632500 15.2717 2.36976 -79.3854 2.36976 -600.097 79.5569 -79.3854 79.5569 446.487 GPRESSURE: 49632500 -52.0671 -163.029 -245.953 4.221 -404.656 225.091 12.3025 -16.7104 340.386 PRESSAVG: 49632500 25.9795 -26.4554 9.63672 -26.4554 -25.6759 -3.92512 9.63672 -3.92512 19.7006 GPRESSAVG: 49632500 25.4595 -26.24 10.1971 -25.94 -24.2056 -0.965943 9.11098 -2.86983 18.8422 TIMING: 49632500 CPU: 75697.4, 0.00919082/step Wall: 75697.4, 0.00919082/step, 0.93823 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49632500 1906.0310 10292.1121 6878.7757 82.0033 -68052.8354 -444.0091 0.0000 0.0000 21936.7932 -27401.1292 309.9999 -49337.9224 -27233.9011 310.1862 -46.1127 -38.7792 310802.0067 6.6681 6.6987 LDB: ============= START OF LOAD BALANCING ============== 75699.4 LDB: ============== END OF LOAD BALANCING =============== 75699.4 LDB: =============== DONE WITH MIGRATION ================ 75699.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75699.8 LDB: Largest compute 280 load 0.038955 is 12.9% of average load 0.302527 LDB: Average compute 0.011363 is 3.8% of average load 0.302527 LDB: TIME 75699.8 LOAD: AVG 0.302527 MAX 0.321338 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75699.8 LOAD: AVG 0.302527 MAX 0.321338 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75699.8 LOAD: AVG 0.302527 MAX 0.318701 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75699.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 75699.8 PRESSURE: 49633000 540.751 95.8426 97.9756 95.8426 23.4592 450.299 97.9756 450.299 -168.173 GPRESSURE: 49633000 238.648 63.6702 126.55 9.2476 100.909 476.439 429.904 484.937 88.3825 PRESSAVG: 49633000 -23.8078 25.6616 54.5588 25.6616 -27.3106 -66.8609 54.5588 -66.8609 -14.678 GPRESSAVG: 49633000 -24.4337 27.4124 54.8167 24.6672 -28.2153 -68.4618 56.4616 -64.4726 -14.8954 TIMING: 49633000 CPU: 75702, 0.00908394/step Wall: 75702, 0.00908394/step, 0.926057 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49633000 1856.2021 10418.4430 6923.0230 94.8915 -67706.8382 -633.5205 0.0000 0.0000 21960.1752 -27087.6239 310.3303 -49047.7991 -26901.1097 310.8486 132.0122 142.6464 311281.8935 -21.9322 -22.5148 PRESSURE: 49633500 -328.094 -34.7888 178.402 -34.7888 -66.8177 58.9517 178.402 58.9517 -99.6405 GPRESSURE: 49633500 -206.085 -15.7318 289.792 -65.6262 -159.224 22.425 236.5 98.4992 -38.6663 PRESSAVG: 49633500 -50.0372 -62.0058 -39.7978 -62.0058 29.3579 53.8846 -39.7978 53.8846 13.4993 GPRESSAVG: 49633500 -48.4651 -60.1028 -39.4372 -60.9604 29.6146 52.3557 -38.2394 55.5507 12.293 TIMING: 49633500 CPU: 75706.5, 0.00908658/step Wall: 75706.5, 0.00908658/step, 0.925064 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49633500 1865.5103 10267.4375 6899.5251 92.5099 -67801.0097 -733.3273 0.0000 0.0000 21908.4145 -27500.9398 309.5989 -49409.3543 -27336.2751 309.9121 -164.8507 -134.6585 309565.8519 -2.3933 -2.1858 PRESSURE: 49634000 -226.021 511.966 447.219 511.966 596.259 173.466 447.219 173.466 307.432 GPRESSURE: 49634000 -257.391 287.931 378.802 522.091 469.292 118.965 275.687 88.0582 487.876 PRESSAVG: 49634000 -78.2662 13.4182 -12.8741 13.4182 76.4472 -14.3927 -12.8741 -14.3927 -12.7028 GPRESSAVG: 49634000 -78.629 12.7294 -12.6722 12.0416 77.5034 -14.2111 -14.724 -16.6305 -14.2335 TIMING: 49634000 CPU: 75711.1, 0.00908223/step Wall: 75711.1, 0.00908223/step, 0.92336 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49634000 1840.2905 10333.2624 6896.6404 83.2775 -67991.1613 -568.5787 0.0000 0.0000 22015.4704 -27390.7987 311.1117 -49406.2692 -27220.2285 309.2233 225.8903 233.2590 310865.3712 -4.8406 -5.1197 LDB: ============= START OF LOAD BALANCING ============== 75713.9 LDB: ============== END OF LOAD BALANCING =============== 75713.9 LDB: =============== DONE WITH MIGRATION ================ 75713.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75714.3 LDB: Largest compute 280 load 0.040391 is 13.3% of average load 0.302645 LDB: Average compute 0.011350 is 3.8% of average load 0.302645 LDB: TIME 75714.3 LOAD: AVG 0.302645 MAX 0.325504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75714.3 LOAD: AVG 0.302645 MAX 0.325504 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75714.3 LOAD: AVG 0.302645 MAX 0.32045 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75714.3 LDB: =============== DONE WITH MIGRATION ================ 75714.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49634500 -26.1823 -238.233 -131.167 -238.233 -73.3009 -13.152 -131.167 -13.152 -31.1128 GPRESSURE: 49634500 167.484 -123.523 -53.2911 -238.233 -161.439 44.1703 -46.2331 -60.0791 -50.8847 PRESSAVG: 49634500 -40.9393 31.9874 23.1078 31.9874 15.3063 -22.8064 23.1078 -22.8064 23.459 GPRESSAVG: 49634500 -40.2096 31.2189 22.4729 35.4361 14.7115 -21.7942 23.9123 -23.8189 24.2114 TIMING: 49634500 CPU: 75715.6, 0.00909434/step Wall: 75715.6, 0.00909434/step, 0.923328 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49634500 1867.3355 10380.1610 6882.0955 75.4308 -67720.6163 -619.5604 0.0000 0.0000 21930.2821 -27204.8717 309.9079 -49135.1538 -27035.4303 311.0614 -43.5320 -14.9468 311306.7010 -0.7247 -0.4289 WRITING COORDINATES TO DCD FILE AT STEP 49635000 WRITING COORDINATES TO RESTART FILE AT STEP 49635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49635000 219.901 -201.051 32.3318 -201.051 228.721 52.4966 32.3318 52.4966 -141.104 GPRESSURE: 49635000 60.31 -151.918 -133.639 -176.251 172.08 4.38541 49.8232 -14.756 69.7506 PRESSAVG: 49635000 -35.5948 -18.7219 4.70844 -18.7219 15.9149 49.6405 4.70844 49.6405 16.4899 GPRESSAVG: 49635000 -36.8363 -16.0399 4.95584 -20.5419 16.1916 49.8901 3.93747 49.2429 16.3377 TIMING: 49635000 CPU: 75720.2, 0.00912239/step Wall: 75720.2, 0.00912239/step, 0.924909 hours remaining, 3769.664062 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: 49635000 1857.4335 10269.0546 6846.2693 86.8922 -67560.1802 -692.6088 0.0000 0.0000 21990.8541 -27202.2852 310.7639 -49193.1393 -27033.9439 310.1868 102.5058 100.7136 310653.8881 -1.0634 -1.4357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49635000 PRESSURE: 49635500 -407.583 234.921 -138.84 234.921 -143.67 -96.5136 -138.84 -96.5136 219.442 GPRESSURE: 49635500 -192.386 213.588 -115.762 179.848 -156.59 -271.672 -56.0476 -28.1449 114.997 PRESSAVG: 49635500 57.5248 17.676 31.6146 17.676 1.35669 33.4928 31.6146 33.4928 -3.74769 GPRESSAVG: 49635500 57.5827 18.2435 33.0534 16.0743 2.59162 34.9444 31.8142 35.0829 -4.72342 TIMING: 49635500 CPU: 75724.7, 0.00909332/step Wall: 75724.7, 0.00909332/step, 0.920698 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49635500 1847.3589 10306.4272 6925.1623 70.1996 -67593.0607 -753.1915 0.0000 0.0000 21967.3017 -27229.8025 310.4310 -49197.1042 -27049.2688 309.9761 -110.6037 -77.9930 309804.9147 18.3779 18.4836 LDB: ============= START OF LOAD BALANCING ============== 75728.5 LDB: ============== END OF LOAD BALANCING =============== 75728.5 LDB: =============== DONE WITH MIGRATION ================ 75728.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75728.8 LDB: Largest compute 113 load 0.038564 is 12.8% of average load 0.300553 LDB: Average compute 0.011380 is 3.8% of average load 0.300553 LDB: TIME 75728.8 LOAD: AVG 0.300553 MAX 0.31995 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75728.8 LOAD: AVG 0.300553 MAX 0.31995 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75728.8 LOAD: AVG 0.300553 MAX 0.317454 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75728.8 LDB: =============== DONE WITH MIGRATION ================ 75728.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49636000 -46.3847 -151.717 -8.69646 -151.717 601.193 -98.8538 -8.69646 -98.8538 535.947 GPRESSURE: 49636000 63.4947 34.6239 -59.0561 -93.5186 483.48 -184.294 131.078 -83.3283 556.929 PRESSAVG: 49636000 51.1274 8.2869 24.8838 8.2869 -19.64 33.1037 24.8838 33.1037 -11.227 GPRESSAVG: 49636000 52.6562 7.5336 25.7806 8.8424 -21.287 31.5204 24.7636 31.8219 -10.8385 TIMING: 49636000 CPU: 75729.2, 0.00891114/step Wall: 75729.2, 0.00891114/step, 0.901015 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49636000 1833.3128 10386.0843 6846.7766 74.8953 -67780.3621 -667.8038 0.0000 0.0000 22171.0409 -27136.0561 313.3102 -49307.0969 -26965.1817 310.3330 363.5851 367.9679 310412.5003 6.7535 6.8435 PRESSURE: 49636500 -548.383 216.705 98.84 216.705 267.872 -100.239 98.84 -100.239 79.826 GPRESSURE: 49636500 -562.809 148.583 44.1714 213.774 377.841 31.7415 32.2138 -105.563 62.4401 PRESSAVG: 49636500 -59.4962 -6.32126 67.1053 -6.32126 51.5067 57.8123 67.1053 57.8123 -3.43544 GPRESSAVG: 49636500 -60.5529 -3.37453 67.8973 -5.90636 53.1355 59.4217 66.2525 58.5978 -2.05674 TIMING: 49636500 CPU: 75733.6, 0.00889576/step Wall: 75733.6, 0.00889576/step, 0.898225 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49636500 1862.1130 10244.1271 6844.5333 75.7306 -67609.1096 -565.1438 0.0000 0.0000 21958.7563 -27188.9930 310.3103 -49147.7493 -27012.9242 309.9213 -66.8948 -40.8425 311030.9699 -3.8083 -3.1580 PRESSURE: 49637000 -563.948 -92.5177 373.961 -92.5177 257.927 -87.93 373.961 -87.93 -414.316 GPRESSURE: 49637000 -394.988 -9.25627 324.171 -301.38 252.143 -45.9902 191.196 -59.0169 -506.695 PRESSAVG: 49637000 -103.97 -1.4993 -18.4188 -1.4993 113.121 16.1518 -18.4188 16.1518 22.11 GPRESSAVG: 49637000 -103.241 -2.17564 -19.8547 -2.76301 110.832 13.5899 -17.0586 15.3498 19.4146 TIMING: 49637000 CPU: 75738.1, 0.00888723/step Wall: 75738.1, 0.00888723/step, 0.896129 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49637000 1822.0241 10381.8100 6893.9539 80.0427 -67793.9124 -610.5002 0.0000 0.0000 21940.4220 -27286.1599 310.0512 -49226.5819 -27107.3554 310.7147 -240.1125 -216.5136 311839.3661 10.4201 9.0019 LDB: ============= START OF LOAD BALANCING ============== 75742.7 LDB: ============== END OF LOAD BALANCING =============== 75742.7 LDB: =============== DONE WITH MIGRATION ================ 75742.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75743 LDB: Largest compute 125 load 0.042144 is 14.1% of average load 0.298941 LDB: Average compute 0.011319 is 3.8% of average load 0.298941 LDB: TIME 75743 LOAD: AVG 0.298941 MAX 0.324028 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75743 LOAD: AVG 0.298941 MAX 0.324028 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75743 LOAD: AVG 0.298941 MAX 0.316558 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75743 LDB: =============== DONE WITH MIGRATION ================ 75743 Info: useSync: 1 useProxySync: 0 PRESSURE: 49637500 -124.208 -64.8327 209.155 -64.8327 366.546 390.74 209.155 390.74 192.202 GPRESSURE: 49637500 42.7407 -25.8158 195.514 -52.7679 510.565 304.494 32.2475 188.236 2.50051 PRESSAVG: 49637500 -132.742 -18.9509 31.531 -18.9509 83.7883 -45.5079 31.531 -45.5079 31.0696 GPRESSAVG: 49637500 -134.446 -16.7147 33.9497 -19.8683 84.7475 -44.2404 33.7265 -45.8799 31.1974 TIMING: 49637500 CPU: 75742.5, 0.00885979/step Wall: 75742.5, 0.0088598/step, 0.892132 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49637500 1871.3342 10404.5764 6896.8527 81.5026 -67857.8535 -556.7113 0.0000 0.0000 21952.2728 -27208.0261 310.2187 -49160.2989 -27041.5299 310.1303 144.8465 185.2688 311037.3027 -5.9615 -6.1672 PRESSURE: 49638000 -160.545 143.749 207.006 143.749 -476.077 -226.58 207.006 -226.58 -568.239 GPRESSURE: 49638000 -80.2569 -173.535 231.066 188.761 -533.022 -313.646 298.262 -167.077 -468.219 PRESSAVG: 49638000 -52.9985 -55.6457 -6.33679 -55.6457 -28.5446 9.7667 -6.33679 9.7667 -7.92635 GPRESSAVG: 49638000 -53.8118 -56.217 -6.78783 -54.4632 -28.3346 8.16139 -7.72287 8.2352 -6.03102 TIMING: 49638000 CPU: 75746.9, 0.00883861/step Wall: 75746.9, 0.00883861/step, 0.888771 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49638000 1919.4967 10556.4548 6863.4754 77.4163 -67561.4160 -774.0174 0.0000 0.0000 21849.8701 -27068.7201 308.7715 -48918.5902 -26903.1527 310.6579 -401.6202 -360.4996 311206.6259 -29.8231 -29.3925 PRESSURE: 49638500 -202.162 -461.313 -189.504 -461.313 382.846 158.444 -189.504 158.444 371.758 GPRESSURE: 49638500 -170.652 -429.408 -292.287 -312.339 286.351 37.4532 18.2531 156.443 484.961 PRESSAVG: 49638500 -31.7165 -42.3659 86.9178 -42.3659 36.1609 65.6145 86.9178 65.6145 -0.74565 GPRESSAVG: 49638500 -29.6367 -40.376 88.6429 -40.6878 34.8825 64.6431 88.4985 66.0153 -0.66321 TIMING: 49638500 CPU: 75751.3, 0.00883975/step Wall: 75751.3, 0.00883975/step, 0.887658 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49638500 1879.8496 10387.4737 6880.6984 85.8706 -67722.4196 -694.0076 0.0000 0.0000 21709.7885 -27472.7464 306.7920 -49182.5349 -27309.9276 309.8780 184.1472 200.2199 310931.2670 1.2329 1.5275 LDB: ============= START OF LOAD BALANCING ============== 75756.8 LDB: ============== END OF LOAD BALANCING =============== 75756.8 LDB: =============== DONE WITH MIGRATION ================ 75756.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75757.2 LDB: Largest compute 125 load 0.041115 is 13.7% of average load 0.299792 LDB: Average compute 0.011392 is 3.8% of average load 0.299792 LDB: TIME 75757.2 LOAD: AVG 0.299792 MAX 0.330099 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75757.2 LOAD: AVG 0.299792 MAX 0.330099 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75757.2 LOAD: AVG 0.299792 MAX 0.317641 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75757.2 LDB: =============== DONE WITH MIGRATION ================ 75757.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49639000 248.74 -52.6956 -60.7158 -52.6956 -528.811 162.066 -60.7158 162.066 -267.423 GPRESSURE: 49639000 303.082 -67.2394 -64.8951 -71.3776 -395.144 113.462 -160.501 91.1626 -357.878 PRESSAVG: 49639000 -24.0981 -51.895 -8.95602 -51.895 47.1363 5.11652 -8.95602 5.11652 6.79821 GPRESSAVG: 49639000 -26.6556 -51.9008 -8.04354 -51.6088 48.3969 6.43179 -9.61623 5.42006 7.07391 TIMING: 49639000 CPU: 75755.8, 0.00889813/step Wall: 75755.8, 0.00889813/step, 0.892285 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49639000 1830.4321 10132.6283 6827.4638 91.2646 -67941.5704 -680.9712 0.0000 0.0000 22076.0682 -27664.6849 311.9681 -49740.7530 -27487.8694 308.7202 -182.4978 -149.9799 310030.3760 9.9455 9.6051 PRESSURE: 49639500 -507.552 -6.00987 30.0148 -6.00987 -293.384 -163.727 30.0148 -163.727 278.118 GPRESSURE: 49639500 -384.456 98.034 98.4829 87.5562 -391.502 -307.605 121.414 -289.203 270.243 PRESSAVG: 49639500 3.74797 -25.3182 24.7983 -25.3182 -9.75513 -74.5455 24.7983 -74.5455 -30.0095 GPRESSAVG: 49639500 4.75105 -27.157 25.1683 -27.9986 -9.8958 -74.7819 22.959 -73.8734 -27.6281 TIMING: 49639500 CPU: 75760.2, 0.00883798/step Wall: 75760.2, 0.00883798/step, 0.885025 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49639500 1867.7912 10279.7441 6808.9422 74.5787 -67783.8053 -621.2409 0.0000 0.0000 21991.1992 -27382.7907 310.7687 -49373.9899 -27207.8043 308.6059 -174.2723 -168.5719 310187.5931 -12.0056 -10.9243 WRITING COORDINATES TO DCD FILE AT STEP 49640000 WRITING COORDINATES TO RESTART FILE AT STEP 49640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49640000 -190.165 210.617 -11.04 210.617 608.712 -11.1569 -11.04 -11.1569 361.432 GPRESSURE: 49640000 -109.796 91.824 114.392 119.15 620.84 -72.9241 101.657 -19.8886 367.681 PRESSAVG: 49640000 43.8327 -41.3753 3.97285 -41.3753 -29.8144 -30.42 3.97285 -30.42 -9.14702 GPRESSAVG: 49640000 42.8514 -41.645 3.42187 -43.0733 -27.1205 -29.2809 5.37278 -32.2819 -8.64386 TIMING: 49640000 CPU: 75764.6, 0.00884957/step Wall: 75764.6, 0.00884957/step, 0.884957 hours remaining, 3769.664062 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: 49640000 1819.5270 10482.0689 6868.7180 79.0496 -67674.9586 -659.8148 0.0000 0.0000 22069.8478 -27015.5620 311.8802 -49085.4098 -26844.4974 309.6062 259.9931 292.9085 310770.7968 1.6238 2.3623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49640000 PRESSURE: 49640500 84.4264 129.287 -108.535 129.287 -444.874 246.746 -108.535 246.746 13.0824 GPRESSURE: 49640500 119.814 353.601 -117.853 -55.837 -207.024 409.808 268.273 242.402 -185.928 PRESSAVG: 49640500 6.44153 -5.23842 -47.7064 -5.23842 -14.3001 106.837 -47.7064 106.837 -42.8776 GPRESSAVG: 49640500 6.97219 -5.44728 -49.2527 -4.60963 -15.7307 106.008 -47.7739 105.218 -43.9208 TIMING: 49640500 CPU: 75769.1, 0.00884905/step Wall: 75769.1, 0.00884905/step, 0.883676 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49640500 1873.1654 10227.5183 6854.5011 83.2364 -67591.3120 -667.7369 0.0000 0.0000 22010.9672 -27209.6605 311.0481 -49220.6276 -27034.9046 311.5696 -115.7885 -91.0460 311052.9893 -16.9121 -17.5598 LDB: ============= START OF LOAD BALANCING ============== 75771 LDB: ============== END OF LOAD BALANCING =============== 75771 LDB: =============== DONE WITH MIGRATION ================ 75771 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75771.4 LDB: Largest compute 125 load 0.041390 is 13.8% of average load 0.298942 LDB: Average compute 0.011331 is 3.8% of average load 0.298942 LDB: TIME 75771.4 LOAD: AVG 0.298942 MAX 0.323581 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75771.4 LOAD: AVG 0.298942 MAX 0.323581 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75771.4 LOAD: AVG 0.298942 MAX 0.31641 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75771.4 LDB: =============== DONE WITH MIGRATION ================ 75771.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49641000 -24.9045 167.264 -238.501 167.264 -152.189 113.39 -238.501 113.39 490.38 GPRESSURE: 49641000 89.9576 233.356 -184.32 -28.6282 -183.779 -25.8722 -380.183 218.043 442.43 PRESSAVG: 49641000 21.2682 45.2662 -36.4244 45.2662 -56.4211 55.0418 -36.4244 55.0418 -5.89291 GPRESSAVG: 49641000 19.9708 44.9038 -36.2466 43.3384 -54.9898 53.4551 -38.0978 57.3392 -6.3054 TIMING: 49641000 CPU: 75773.5, 0.00889884/step Wall: 75773.5, 0.00889884/step, 0.887412 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49641000 1812.1190 10306.7797 6887.3975 76.5815 -67605.8993 -635.9271 0.0000 0.0000 22173.5668 -26985.3819 313.3459 -49158.9487 -26803.1746 309.9470 104.4289 116.2029 310444.4900 -13.6819 -13.7748 PRESSURE: 49641500 505.867 -172.466 280.034 -172.466 309.446 99.0725 280.034 99.0725 -223.893 GPRESSURE: 49641500 353.494 -258.915 401.291 -101.663 265.824 46.1039 47.6879 -93.7004 14.7767 PRESSAVG: 49641500 4.88412 62.348 9.13718 62.348 43.1147 18.4393 9.13718 18.4393 -16.2526 GPRESSAVG: 49641500 5.84666 61.3749 8.73479 62.0128 44.0324 19.6878 10.0579 17.9061 -16.7606 TIMING: 49641500 CPU: 75777.9, 0.00884394/step Wall: 75777.9, 0.00884394/step, 0.880709 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49641500 1879.7426 10453.2425 6880.9771 88.0143 -67969.7950 -556.7128 0.0000 0.0000 21914.6201 -27309.9112 309.6866 -49224.5313 -27143.9376 310.6770 197.1397 211.3647 310213.4253 10.5821 11.0395 PRESSURE: 49642000 -13.3101 207.864 395.867 207.864 160.943 54.0121 395.867 54.0121 576.703 GPRESSURE: 49642000 85.9754 13.9135 333.259 339.595 280.075 70.1743 273.233 77.7855 434.352 PRESSAVG: 49642000 -33.7558 96.4103 35.7994 96.4103 36.2078 38.8313 35.7994 38.8313 -25.517 GPRESSAVG: 49642000 -33.7412 95.0721 37.6107 97.5306 37.3609 38.8003 34.5746 39.7478 -28.1128 TIMING: 49642000 CPU: 75782.4, 0.00886785/step Wall: 75782.4, 0.00886785/step, 0.881858 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49642000 1863.7797 10405.3933 6936.9263 86.8864 -67783.3534 -475.6030 0.0000 0.0000 21814.2451 -27151.7256 308.2681 -48965.9707 -26987.5284 311.0356 241.4452 266.8007 312268.0898 -7.6883 -8.1644 LDB: ============= START OF LOAD BALANCING ============== 75785.2 LDB: ============== END OF LOAD BALANCING =============== 75785.2 LDB: =============== DONE WITH MIGRATION ================ 75785.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75785.6 LDB: Largest compute 280 load 0.042676 is 14.3% of average load 0.299094 LDB: Average compute 0.011328 is 3.8% of average load 0.299094 LDB: TIME 75785.6 LOAD: AVG 0.299094 MAX 0.326311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75785.6 LOAD: AVG 0.299094 MAX 0.326311 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75785.6 LOAD: AVG 0.299094 MAX 0.31684 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75785.6 LDB: =============== DONE WITH MIGRATION ================ 75785.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49642500 -100.678 121.956 109.161 121.956 -231.108 -39.8657 109.161 -39.8657 358.31 GPRESSURE: 49642500 -81.9671 -2.66188 117.359 152.754 -198.357 -129.561 171.057 -73.1184 374.278 PRESSAVG: 49642500 -47.7348 61.1693 51.3309 61.1693 27.169 1.26615 51.3309 1.26615 1.16724 GPRESSAVG: 49642500 -47.5271 62.0218 51.4612 59.9034 26.0021 1.3356 52.309 1.01359 1.8141 TIMING: 49642500 CPU: 75786.8, 0.00889818/step Wall: 75786.8, 0.00889818/step, 0.883639 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49642500 1820.9045 10457.6602 6861.7939 88.1997 -67817.6600 -499.3310 0.0000 0.0000 21827.9427 -27260.4901 308.4617 -49088.4327 -27093.3808 310.5393 8.8413 31.3180 311915.9822 -6.4662 -6.5703 PRESSURE: 49643000 438.862 248.347 253.649 248.347 -653.889 72.487 253.649 72.487 156.016 GPRESSURE: 49643000 243.971 59.4346 354.686 106.058 -439.791 -4.26364 250.742 7.74463 177.414 PRESSAVG: 49643000 -67.1198 56.3921 46.1491 56.3921 64.8133 39.7711 46.1491 39.7711 19.2793 GPRESSAVG: 49643000 -69.3263 57.2339 48.2304 55.2172 67.6936 39.9283 46.1603 39.4707 19.5496 TIMING: 49643000 CPU: 75791.2, 0.00881758/step Wall: 75791.2, 0.00881758/step, 0.87441 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49643000 1872.0859 10424.3037 6835.6010 93.9861 -67820.2691 -629.6986 0.0000 0.0000 22048.6992 -27175.2919 311.5813 -49223.9911 -26995.4942 309.6509 -19.6701 -6.1353 311474.5970 5.6576 5.9723 PRESSURE: 49643500 17.9963 -325.156 605.309 -325.156 -143.622 128.416 605.309 128.416 -98.7765 GPRESSURE: 49643500 -10.659 -294.912 412.299 -362.151 -196.761 132.225 652.785 127.054 -0.548279 PRESSAVG: 49643500 3.75543 64.6042 48.9587 64.6042 15.6967 1.21634 48.9587 1.21634 17.8168 GPRESSAVG: 49643500 3.79508 63.775 48.221 62.912 15.5343 1.05134 51.4393 3.38553 18.2957 TIMING: 49643500 CPU: 75795.6, 0.00886302/step Wall: 75795.6, 0.00886302/step, 0.877685 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49643500 1877.3206 10341.6469 6834.4201 88.3212 -67567.2278 -741.7764 0.0000 0.0000 22147.9525 -27019.3429 312.9839 -49167.2954 -26845.4815 311.2815 -74.8006 -69.3228 311403.1532 12.4230 12.5417 LDB: ============= START OF LOAD BALANCING ============== 75799.4 LDB: ============== END OF LOAD BALANCING =============== 75799.4 LDB: =============== DONE WITH MIGRATION ================ 75799.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75799.7 LDB: Largest compute 280 load 0.043422 is 14.5% of average load 0.299360 LDB: Average compute 0.011328 is 3.8% of average load 0.299360 LDB: TIME 75799.7 LOAD: AVG 0.29936 MAX 0.328273 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75799.7 LOAD: AVG 0.29936 MAX 0.328273 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75799.7 LOAD: AVG 0.29936 MAX 0.316983 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75799.7 LDB: =============== DONE WITH MIGRATION ================ 75799.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49644000 92.7742 179.758 13.2748 179.758 -11.9996 89.092 13.2748 89.092 69.949 GPRESSURE: 49644000 82.8289 168.974 -22.48 142.578 -7.17896 86.2951 -51.108 -120.109 193.218 PRESSAVG: 49644000 34.5767 84.8359 20.8728 84.8359 -10.7293 -52.9646 20.8728 -52.9646 -2.83608 GPRESSAVG: 49644000 34.3918 84.0288 21.4414 85.9379 -9.95126 -54.2581 19.5519 -51.8436 -3.38112 TIMING: 49644000 CPU: 75800.1, 0.00882098/step Wall: 75800.1, 0.00882098/step, 0.872297 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49644000 1866.1777 10329.1168 6831.2078 89.9005 -67979.3527 -386.7874 0.0000 0.0000 22018.7513 -27230.9858 311.1581 -49249.7372 -27059.7926 309.8017 50.2412 89.6226 311763.8027 7.0038 7.0198 PRESSURE: 49644500 27.9682 -214.931 -13.4387 -214.931 24.9371 375.666 -13.4387 375.666 23.8808 GPRESSURE: 49644500 19.7475 -86.4989 37.0786 -129.17 122.962 460.241 -90.5379 457.488 -31.9472 PRESSAVG: 49644500 -23.34 79.0581 38.7169 79.0581 36.0995 4.41422 38.7169 4.41422 -29.2497 GPRESSAVG: 49644500 -24.6184 79.3326 37.555 77.213 34.8311 5.53165 38.5615 1.89557 -29.457 TIMING: 49644500 CPU: 75804.4, 0.0087704/step Wall: 75804.4, 0.00877041/step, 0.866078 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49644500 1877.9461 10276.2594 6845.5457 73.5558 -67993.4826 -623.2811 0.0000 0.0000 22019.7316 -27523.7251 311.1719 -49543.4567 -27356.5470 309.8201 25.5954 36.9207 310706.0086 -5.4968 -6.4148 PRESSURE: 49645000 -602.993 -191.843 128.542 -191.843 -86.9066 382.8 128.542 382.8 -446.652 GPRESSURE: 49645000 -583.342 -167.3 -4.89034 -35.9236 -32.77 384.46 -5.55481 361.955 -417.35 PRESSAVG: 49645000 -24.3453 49.9702 15.5133 49.9702 17.2624 73.9853 15.5133 73.9853 -33.2419 GPRESSAVG: 49645000 -24.8689 48.4242 15.4245 52.0822 15.6773 75.1972 17.5787 75.9004 -33.0488 TIMING: 49645000 CPU: 75808.9, 0.00886104/step Wall: 75808.9, 0.00886104/step, 0.873797 hours remaining, 3769.664062 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: 49645000 1860.6168 10293.0205 6844.0152 85.1607 -67672.7883 -768.5845 0.0000 0.0000 21673.0310 -27685.5287 306.2725 -49358.5597 -27510.2731 308.0434 -378.8505 -344.4872 311911.2673 -13.4416 -14.0801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49645000 WRITING COORDINATES TO DCD FILE AT STEP 49645000 WRITING COORDINATES TO RESTART FILE AT STEP 49645000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49645000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 75813.5 LDB: ============== END OF LOAD BALANCING =============== 75813.5 LDB: =============== DONE WITH MIGRATION ================ 75813.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75813.8 LDB: Largest compute 280 load 0.041078 is 13.7% of average load 0.299785 LDB: Average compute 0.011355 is 3.8% of average load 0.299785 LDB: TIME 75813.8 LOAD: AVG 0.299785 MAX 0.32174 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75813.8 LOAD: AVG 0.299785 MAX 0.32174 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75813.8 LOAD: AVG 0.299785 MAX 0.317699 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75813.8 LDB: =============== DONE WITH MIGRATION ================ 75813.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49645500 -212.241 -159.244 129.053 -159.244 -486.516 -260.306 129.053 -260.306 -555.247 GPRESSURE: 49645500 -250.144 -26.3401 32.3158 -175.315 -406.503 -328.119 134.248 -311.755 -523.734 PRESSAVG: 49645500 -19.8585 67.1246 -13.929 67.1246 45.1725 -0.904735 -13.929 -0.904735 13.4767 GPRESSAVG: 49645500 -19.2015 68.3368 -10.4524 67.0212 44.7137 -1.8044 -13.8231 1.4396 13.6897 TIMING: 49645500 CPU: 75813.3, 0.00888908/step Wall: 75813.3, 0.00888908/step, 0.875327 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49645500 1875.5452 10266.4549 6864.6816 77.7626 -67768.1242 -690.3358 0.0000 0.0000 21873.3002 -27500.7156 309.1026 -49374.0158 -27335.3570 308.5700 -418.0012 -393.4602 311966.5408 12.9302 13.0673 PRESSURE: 49646000 -573.317 -548.347 166.86 -548.347 -19.1145 289.469 166.86 289.469 -601.303 GPRESSURE: 49646000 -397.811 -586.045 70.7995 -337.902 7.43852 308.197 221.896 164.409 -713.514 PRESSAVG: 49646000 -6.6313 31.7808 19.5892 31.7808 11.9799 -19.8399 19.5892 -19.8399 23.1641 GPRESSAVG: 49646000 -7.43297 31.1061 18.682 32.1023 12.9079 -19.5028 22.0436 -20.6991 23.3211 TIMING: 49646000 CPU: 75817.8, 0.00891661/step Wall: 75817.8, 0.00891661/step, 0.8768 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49646000 1880.3724 10319.0153 6789.0273 66.7239 -67644.6155 -801.7055 0.0000 0.0000 21935.2046 -27455.9774 309.9775 -49391.1820 -27292.7942 308.6089 -397.9113 -367.9619 312583.0001 9.5042 9.5987 PRESSURE: 49646500 -5.37804 234.332 4.55738 234.332 182.736 -126.675 4.55738 -126.675 129.964 GPRESSURE: 49646500 -45.9957 28.2294 49.9899 126.936 204.521 -12.5426 -30.4237 -157.269 175.588 PRESSAVG: 49646500 -15.654 56.1272 10.3021 56.1272 -3.41102 30.8853 10.3021 30.8853 -5.14114 GPRESSAVG: 49646500 -16.0327 57.0734 10.2017 53.9023 -4.29714 31.5815 9.80849 30.7688 -3.69869 TIMING: 49646500 CPU: 75822.3, 0.00905248/step Wall: 75822.3, 0.00905248/step, 0.888903 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49646500 1869.4179 10269.7097 6885.4177 93.7236 -67755.0712 -615.8909 0.0000 0.0000 22012.8008 -27239.8924 311.0740 -49252.6932 -27069.7832 308.7000 102.4407 111.3712 311889.3480 -8.0687 -8.0095 LDB: ============= START OF LOAD BALANCING ============== 75827.9 LDB: ============== END OF LOAD BALANCING =============== 75827.9 LDB: =============== DONE WITH MIGRATION ================ 75827.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75828.2 LDB: Largest compute 280 load 0.042097 is 13.9% of average load 0.303526 LDB: Average compute 0.011357 is 3.7% of average load 0.303526 LDB: TIME 75828.2 LOAD: AVG 0.303526 MAX 0.332364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75828.2 LOAD: AVG 0.303526 MAX 0.332364 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75828.2 LOAD: AVG 0.303526 MAX 0.32011 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75828.2 LDB: =============== DONE WITH MIGRATION ================ 75828.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49647000 -66.8616 -18.4545 14.1629 -18.4545 -206.292 -124.44 14.1629 -124.44 -616.51 GPRESSURE: 49647000 -41.8779 -102.027 27.3346 -160.096 -132.861 -240.519 197.602 -43.3496 -631.175 PRESSAVG: 49647000 -70.3222 6.88265 12.3728 6.88265 87.2578 -3.31695 12.3728 -3.31695 1.25908 GPRESSAVG: 49647000 -69.6652 9.19165 13.0655 4.56564 89.7977 -4.40746 12.5108 -1.78491 -0.0854781 TIMING: 49647000 CPU: 75826.9, 0.00909865/step Wall: 75826.9, 0.00909864/step, 0.892173 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49647000 1829.8240 10309.1901 6921.2608 81.5401 -67772.2900 -582.0126 0.0000 0.0000 22113.7733 -27098.7143 312.5009 -49212.4875 -26927.2416 309.9524 -296.5547 -268.6379 311102.8427 6.0649 6.6824 PRESSURE: 49647500 -388.356 202.235 -158.716 202.235 -251.499 229.637 -158.716 229.637 -548.759 GPRESSURE: 49647500 -465.391 71.9674 -110.984 236.234 -108.051 281.925 -220.998 222.356 -469.134 PRESSAVG: 49647500 -59.0706 2.60185 22.1479 2.60185 18.0752 12.9665 22.1479 12.9665 5.94069 GPRESSAVG: 49647500 -57.9442 1.16621 22.1619 3.03501 18.692 13.1559 21.5234 12.2251 5.03437 TIMING: 49647500 CPU: 75831.4, 0.00905245/step Wall: 75831.4, 0.00905245/step, 0.886386 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49647500 1853.0192 10286.3081 6850.8160 84.3844 -67389.1259 -813.6790 0.0000 0.0000 21919.6116 -27208.6657 309.7571 -49128.2773 -27037.0156 310.0355 -396.2050 -347.5256 311745.9036 -11.6849 -11.4060 PRESSURE: 49648000 -89.8282 44.1924 -105.036 44.1924 332.341 -307.51 -105.036 -307.51 175.971 GPRESSURE: 49648000 -53.8449 -29.8452 -100.4 251.504 328.758 -33.1956 -98.5507 -185.042 154.319 PRESSAVG: 49648000 -16.8287 70.6316 -58.0495 70.6316 87.565 -1.18172 -58.0495 -1.18172 49.0791 GPRESSAVG: 49648000 -15.57 71.6262 -59.108 69.9986 85.7939 -0.109503 -59.1962 0.328948 48.6584 TIMING: 49648000 CPU: 75835.9, 0.00906642/step Wall: 75835.9, 0.00906642/step, 0.886494 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49648000 1866.4987 10270.6263 6915.4270 83.7411 -67614.5899 -555.6372 0.0000 0.0000 21832.6138 -27201.3202 308.5277 -49033.9340 -27041.6922 309.0272 139.4948 143.0776 311076.5365 39.9385 39.6274 PRESSURE: 49648500 124.847 -8.14524 219.193 -8.14524 25.5819 -60.1258 219.193 -60.1258 -416.736 GPRESSURE: 49648500 196.085 34.5262 28.4724 91.4146 69.7896 -253.385 239.305 198.903 -487.123 PRESSAVG: 49648500 -15.8819 52.2918 -0.478656 52.2918 42.4918 3.37723 -0.478656 3.37723 11.001 GPRESSAVG: 49648500 -17.0242 50.6061 0.838346 55.2746 41.712 4.27225 -1.37009 2.50166 11.2998 TIMING: 49648500 CPU: 75840.5, 0.00908046/step Wall: 75840.5, 0.00908046/step, 0.886606 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49648500 1855.5741 10312.3267 6892.1480 97.3530 -67592.3062 -757.4647 0.0000 0.0000 22059.2286 -27133.1405 311.7301 -49192.3692 -26963.6058 309.8588 -88.7691 -73.7497 311287.2702 12.5370 11.9958 LDB: ============= START OF LOAD BALANCING ============== 75842.4 LDB: ============== END OF LOAD BALANCING =============== 75842.4 LDB: =============== DONE WITH MIGRATION ================ 75842.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75842.8 LDB: Largest compute 122 load 0.040468 is 13.4% of average load 0.302620 LDB: Average compute 0.011347 is 3.7% of average load 0.302620 LDB: TIME 75842.8 LOAD: AVG 0.30262 MAX 0.338416 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75842.8 LOAD: AVG 0.30262 MAX 0.338416 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75842.8 LOAD: AVG 0.30262 MAX 0.319236 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75842.8 LDB: =============== DONE WITH MIGRATION ================ 75842.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49649000 717.865 -275.639 -404.437 -275.639 -329.779 91.1688 -404.437 91.1688 -116.099 GPRESSURE: 49649000 654.011 -229.02 -215.466 -129.027 -276.482 38.5239 -308.263 -199.486 -46.9173 PRESSAVG: 49649000 29.9972 -13.6591 30.6685 -13.6591 -53.6727 -18.6927 30.6685 -18.6927 -34.4114 GPRESSAVG: 49649000 31.717 -11.13 30.2568 -15.3262 -53.9099 -19.2587 32.0604 -18.9636 -35.2608 TIMING: 49649000 CPU: 75845, 0.00910716/step Wall: 75845, 0.00910716/step, 0.887948 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49649000 1848.5659 10302.2313 6888.1118 79.8389 -67663.6346 -693.1942 0.0000 0.0000 21938.9183 -27299.1627 310.0299 -49238.0810 -27127.5514 309.4518 90.6624 110.2040 312269.4065 -19.3623 -19.1512 PRESSURE: 49649500 -590.83 222.696 236.816 222.696 -312.249 44.4375 236.816 44.4375 -803.16 GPRESSURE: 49649500 -601.506 237.827 223.503 350.628 -332.648 19.3943 357.909 208.186 -771.368 PRESSAVG: 49649500 -28.5275 -22.9194 30.2513 -22.9194 64.0332 7.12602 30.2513 7.12602 -14.6677 GPRESSAVG: 49649500 -27.7867 -21.6971 31.1544 -22.4525 62.2707 4.8536 29.2529 7.58216 -13.7126 TIMING: 49649500 CPU: 75849.6, 0.00911088/step Wall: 75849.6, 0.00911088/step, 0.887045 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49649500 1863.9497 10429.0627 6880.7840 81.3869 -67446.2240 -783.0878 0.0000 0.0000 22075.6005 -26898.5280 311.9615 -48974.1285 -26723.2537 310.3580 -568.7463 -568.5074 311282.6089 6.9460 6.9238 PRESSURE: 49650000 -135.634 -62.7785 -123.478 -62.7785 -82.2924 200.19 -123.478 200.19 -731.37 GPRESSURE: 49650000 -86.1284 -114.108 -188.426 -204.173 -211.618 364.702 -206.553 248.503 -645.435 PRESSAVG: 49650000 -55.7557 34.8675 27.9078 34.8675 24.8793 0.885874 27.9078 0.885874 11.9842 GPRESSAVG: 49650000 -56.9325 34.8055 28.8192 34.329 25.1155 2.10819 27.3794 0.896985 13.569 TIMING: 49650000 CPU: 75854.1, 0.00905408/step Wall: 75854.1, 0.00905408/step, 0.880258 hours remaining, 3769.664062 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: 49650000 1889.6141 10424.9573 6912.7979 79.3087 -67739.9749 -588.5804 0.0000 0.0000 22048.5209 -26973.3564 311.5788 -49021.8773 -26799.9509 310.9451 -316.4320 -314.3940 311908.7124 -6.2974 -6.0827 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49650000 WRITING COORDINATES TO DCD FILE AT STEP 49650000 WRITING COORDINATES TO RESTART FILE AT STEP 49650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49650000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 75856.9 LDB: ============== END OF LOAD BALANCING =============== 75856.9 LDB: =============== DONE WITH MIGRATION ================ 75856.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75857.3 LDB: Largest compute 280 load 0.044590 is 14.8% of average load 0.300579 LDB: Average compute 0.011333 is 3.8% of average load 0.300579 LDB: TIME 75857.3 LOAD: AVG 0.300579 MAX 0.324783 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75857.3 LOAD: AVG 0.300579 MAX 0.324783 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75857.3 LOAD: AVG 0.300579 MAX 0.318123 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75857.3 LDB: =============== DONE WITH MIGRATION ================ 75857.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49650500 -139.242 98.0179 84.479 98.0179 32.7979 171.896 84.479 171.896 354.144 GPRESSURE: 49650500 -182.596 255.531 -47.1033 222.945 -5.42245 112.499 176.967 144.704 375.88 PRESSAVG: 49650500 31.3876 73.3901 2.58598 73.3901 1.52264 74.5004 2.58598 74.5004 11.3582 GPRESSAVG: 49650500 30.565 68.6723 3.38647 71.1443 2.9929 76.3208 2.46559 74.505 11.3814 TIMING: 49650500 CPU: 75858.6, 0.00907358/step Wall: 75858.6, 0.00907358/step, 0.880893 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49650500 1884.5304 10415.9115 6926.2061 81.9793 -67540.2322 -714.8571 0.0000 0.0000 21879.3340 -27067.1279 309.1879 -48946.4620 -26890.1632 311.0138 82.5668 62.6205 311659.4732 14.7562 14.9798 PRESSURE: 49651000 363.536 -104.211 -137.766 -104.211 99.5548 400.225 -137.766 400.225 -616.125 GPRESSURE: 49651000 383.485 187.115 -318.454 -155.314 66.9808 395.892 -111.339 236.933 -497.692 PRESSAVG: 49651000 -11.3177 50.1683 -18.6069 50.1683 -19.5726 -2.15147 -18.6069 -2.15147 13.1494 GPRESSAVG: 49651000 -9.9259 49.2108 -16.1269 52.5031 -19.5066 -0.686373 -17.4269 -2.69413 10.6888 TIMING: 49651000 CPU: 75863.2, 0.00917951/step Wall: 75863.2, 0.00917951/step, 0.889903 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49651000 1837.8536 10303.6546 6938.4677 81.8162 -67900.2573 -584.8190 0.0000 0.0000 21882.8701 -27440.4141 309.2379 -49323.2842 -27262.1843 310.0501 -51.0116 -15.7422 310808.5332 -5.9137 -6.2479 PRESSURE: 49651500 -318.633 -7.24411 171.835 -7.24411 -354.684 123.972 171.835 123.972 -451.553 GPRESSURE: 49651500 -333.83 -37.7049 120.563 56.0697 -240.258 58.2983 110.978 18.3465 -509.598 PRESSAVG: 49651500 -99.924 44.5385 -16.3455 44.5385 10.3648 -29.457 -16.3455 -29.457 10.2294 GPRESSAVG: 49651500 -99.1934 45.3913 -17.8497 43.1574 8.42038 -30.3492 -14.7291 -26.9717 11.2819 TIMING: 49651500 CPU: 75867.8, 0.00913005/step Wall: 75867.8, 0.00913005/step, 0.88384 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49651500 1855.7562 10365.6950 6954.8118 77.7774 -67819.9984 -574.8017 0.0000 0.0000 21947.4252 -27193.3344 310.1501 -49140.7596 -27014.1084 309.7897 -374.9565 -361.2284 311658.6245 -26.4433 -26.4970 LDB: ============= START OF LOAD BALANCING ============== 75871.5 LDB: ============== END OF LOAD BALANCING =============== 75871.5 LDB: =============== DONE WITH MIGRATION ================ 75871.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75871.9 LDB: Largest compute 280 load 0.044883 is 14.9% of average load 0.301634 LDB: Average compute 0.011334 is 3.8% of average load 0.301634 LDB: TIME 75871.9 LOAD: AVG 0.301634 MAX 0.329736 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75871.9 LOAD: AVG 0.301634 MAX 0.329736 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75871.9 LOAD: AVG 0.301634 MAX 0.319366 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75871.9 LDB: =============== DONE WITH MIGRATION ================ 75871.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49652000 -192.633 80.6992 401.472 80.6992 358.226 -358.133 401.472 -358.133 -157.698 GPRESSURE: 49652000 -127.702 12.0407 372.141 266.817 344.245 -312.885 516.513 -176.664 -147.611 PRESSAVG: 49652000 -37.7885 -11.1896 3.55665 -11.1896 25.9165 -17.3774 3.55665 -17.3774 -7.67519 GPRESSAVG: 49652000 -38.4935 -9.14048 3.04804 -11.0929 27.5204 -17.2637 2.52546 -15.559 -7.01791 TIMING: 49652000 CPU: 75872.4, 0.00917424/step Wall: 75872.4, 0.00917424/step, 0.886843 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49652000 1855.5322 10339.7264 6906.5221 87.6762 -67842.7170 -547.6573 0.0000 0.0000 22079.1878 -27121.7297 312.0122 -49200.9175 -26948.9321 310.6794 2.6315 22.9772 310752.8642 -6.5157 -5.9970 PRESSURE: 49652500 150.651 60.443 -72.3418 60.443 -513.005 -31.5786 -72.3418 -31.5786 76.8773 GPRESSURE: 49652500 116.22 -122.889 -80.3801 133.538 -462.901 -13.3464 -46.6551 -5.31703 162.689 PRESSAVG: 49652500 18.8725 -35.2152 -17.3265 -35.2152 38.4851 -132.692 -17.3265 -132.692 28.5521 GPRESSAVG: 49652500 19.2846 -35.0112 -15.6919 -35.2738 40.396 -130.81 -17.2016 -135.041 28.2005 TIMING: 49652500 CPU: 75876.9, 0.00907805/step Wall: 75876.9, 0.00907805/step, 0.876284 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49652500 1841.2037 10280.0856 6856.1225 81.0103 -67596.0082 -570.7319 0.0000 0.0000 21887.3381 -27220.9799 309.3010 -49108.3180 -27050.3483 310.3622 -95.1588 -61.3307 310992.3137 28.6366 29.2937 PRESSURE: 49653000 -57.0154 -345.681 140.408 -345.681 -66.2329 -119.26 140.408 -119.26 -776.941 GPRESSURE: 49653000 -34.4423 -518.327 259.054 -279.246 -67.5182 -181.738 -81.1807 -203.488 -678.876 PRESSAVG: 49653000 19.111 -10.4465 -62.054 -10.4465 -25.7994 -36.7738 -62.054 -36.7738 14.3013 GPRESSAVG: 49653000 19.573 -8.48804 -63.9688 -10.5292 -26.8217 -38.0357 -64.0113 -34.2684 15.4033 TIMING: 49653000 CPU: 75881.5, 0.00909165/step Wall: 75881.5, 0.00909165/step, 0.876334 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49653000 1906.6314 10350.3933 6935.2102 68.7650 -67603.8852 -679.4839 0.0000 0.0000 21933.2907 -27089.0786 309.9504 -49022.3693 -26906.1829 310.4306 -300.0632 -260.2787 311719.3884 2.5377 2.7182 LDB: ============= START OF LOAD BALANCING ============== 75886.1 LDB: ============== END OF LOAD BALANCING =============== 75886.1 LDB: =============== DONE WITH MIGRATION ================ 75886.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75886.5 LDB: Largest compute 2465 load 0.041404 is 13.7% of average load 0.301690 LDB: Average compute 0.011350 is 3.8% of average load 0.301690 LDB: TIME 75886.5 LOAD: AVG 0.30169 MAX 0.327478 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75886.5 LOAD: AVG 0.30169 MAX 0.327478 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75886.5 LOAD: AVG 0.30169 MAX 0.319555 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75886.5 LDB: =============== DONE WITH MIGRATION ================ 75886.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49653500 43.5391 65.7701 -157.673 65.7701 -543.073 -189.447 -157.673 -189.447 -196.377 GPRESSURE: 49653500 -128.989 156.509 -36.3365 230.739 -481.406 -226.842 -108.153 -72.0822 -16.7004 PRESSAVG: 49653500 -30.4748 8.21585 -63.0738 8.21585 22.4677 -57.0721 -63.0738 -57.0721 5.53473 GPRESSAVG: 49653500 -30.2168 6.77353 -63.667 7.88377 21.5421 -56.8807 -61.0105 -57.1939 6.52746 TIMING: 49653500 CPU: 75886, 0.00906821/step Wall: 75886, 0.00906821/step, 0.872815 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49653500 1872.0649 10396.6737 6897.0650 82.4761 -67675.9701 -666.0657 0.0000 0.0000 21944.5778 -27149.1784 310.1099 -49093.7563 -26977.6540 310.8838 -231.9704 -209.0318 312629.9152 -0.8241 -0.7157 PRESSURE: 49654000 -365.145 65.1223 -65.8619 65.1223 -177.721 -227.767 -65.8619 -227.767 -1039.81 GPRESSURE: 49654000 -319.272 -100.385 -156.982 97.7183 -192.712 -370.533 13.0867 -410.386 -1001.29 PRESSAVG: 49654000 36.7479 -5.15327 -14.1963 -5.15327 -4.99234 -21.4677 -14.1963 -21.4677 -5.31197 GPRESSAVG: 49654000 35.7588 -3.51171 -15.3877 -2.86493 -4.85919 -19.9927 -15.2603 -22.2323 -6.06846 TIMING: 49654000 CPU: 75890.6, 0.00915608/step Wall: 75890.6, 0.00915608/step, 0.880001 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49654000 1921.2684 10472.5250 6887.4970 84.2363 -67886.8715 -643.1403 0.0000 0.0000 21927.0689 -27237.4162 309.8625 -49164.4851 -27064.8053 310.0609 -527.5580 -504.4252 310348.3144 8.8145 8.2770 PRESSURE: 49654500 -268.82 224.177 -39.5628 224.177 155.929 -6.02029 -39.5628 -6.02029 -120.689 GPRESSURE: 49654500 -344.913 85.742 -103.443 -75.8433 229.653 -83.1633 -208.054 126.089 -38.3685 PRESSAVG: 49654500 21.9846 40.8977 -58.3583 40.8977 17.8522 6.0668 -58.3583 6.0668 22.9796 GPRESSAVG: 49654500 20.9481 40.6501 -56.149 40.8145 19.8728 5.84224 -59.1338 7.50373 23.253 TIMING: 49654500 CPU: 75895.1, 0.00915767/step Wall: 75895.1, 0.00915768/step, 0.878882 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49654500 1846.5957 10165.8533 6887.9050 73.7407 -67759.4901 -520.5000 0.0000 0.0000 22027.5277 -27278.3677 311.2821 -49305.8955 -27108.7771 310.2294 -77.8598 -51.2095 311047.9402 20.9388 21.3580 LDB: ============= START OF LOAD BALANCING ============== 75900.7 LDB: ============== END OF LOAD BALANCING =============== 75900.7 LDB: =============== DONE WITH MIGRATION ================ 75900.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75901.1 LDB: Largest compute 280 load 0.040765 is 13.6% of average load 0.299779 LDB: Average compute 0.011264 is 3.8% of average load 0.299779 LDB: TIME 75901.1 LOAD: AVG 0.299779 MAX 0.33459 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75901.1 LOAD: AVG 0.299779 MAX 0.33459 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75901.1 LOAD: AVG 0.299779 MAX 0.31767 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75901.1 LDB: =============== DONE WITH MIGRATION ================ 75901.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49655000 WRITING COORDINATES TO RESTART FILE AT STEP 49655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49655000 -405.335 78.7967 -452.953 78.7967 37.0169 -69.8766 -452.953 -69.8766 -653.049 GPRESSURE: 49655000 -408.111 206.006 -526.72 -151.394 208.505 -151.294 -466.163 -72.7437 -734.803 PRESSAVG: 49655000 -52.479 3.40776 17.3176 3.40776 -16.8561 -72.2037 17.3176 -72.2037 -29.4268 GPRESSAVG: 49655000 -51.1166 5.84481 15.3374 2.93684 -17.1409 -74.482 14.9376 -71.566 -29.3951 TIMING: 49655000 CPU: 75899.8, 0.00938273/step Wall: 75899.8, 0.00938273/step, 0.899179 hours remaining, 3769.664062 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: 49655000 1829.7875 10356.8847 6887.0853 80.4497 -68015.1968 -466.4309 0.0000 0.0000 22115.1204 -27212.3001 312.5199 -49327.4205 -27038.4662 310.4916 -340.4556 -311.4695 312029.1346 -32.9206 -32.5508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49655000 PRESSURE: 49655500 -161.753 325.641 -47.6913 325.641 -29.6758 10.9579 -47.6913 10.9579 -276.807 GPRESSURE: 49655500 -29.0738 158.159 104.285 247.913 -57.4977 173.488 -136.885 44.6372 -324.615 PRESSAVG: 49655500 -15.6784 -25.1697 -9.36958 -25.1697 -35.011 -21.6243 -9.36958 -21.6243 0.50688 GPRESSAVG: 49655500 -16.2756 -24.8911 -7.78815 -25.9974 -35.9769 -19.4156 -9.42344 -23.7467 2.19714 TIMING: 49655500 CPU: 75904.3, 0.00903213/step Wall: 75904.3, 0.00903213/step, 0.864324 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49655500 1850.9454 10397.0269 6892.6634 80.5769 -67759.8541 -696.8366 0.0000 0.0000 22082.6982 -27152.7799 312.0618 -49235.4781 -26968.3780 310.3722 -156.0787 -137.0623 312259.2978 -16.7275 -16.6851 PRESSURE: 49656000 419.568 -372.877 -102.357 -372.877 123.127 -255.056 -102.357 -255.056 2.90392 GPRESSURE: 49656000 222.588 -326.55 39.6133 -342.672 346.727 -141.293 36.5611 -120.06 36.6869 PRESSAVG: 49656000 -37.7462 -62.9299 10.2073 -62.9299 -9.11853 16.615 10.2073 16.615 -1.48624 GPRESSAVG: 49656000 -38.5559 -62.7143 8.98692 -61.9732 -10.0006 15.9238 10.1789 19.6755 -2.09552 TIMING: 49656000 CPU: 75908.8, 0.00896915/step Wall: 75908.8, 0.00896915/step, 0.857052 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49656000 1839.7728 10412.4286 6841.4147 85.2296 -67717.9157 -579.0327 0.0000 0.0000 21981.1409 -27136.9618 310.6266 -49118.1027 -26964.1867 309.7284 181.8664 202.0007 312715.3300 -16.1170 -16.8840 PRESSURE: 49656500 -412.066 165.337 -128.1 165.337 -487.784 129.72 -128.1 129.72 -366.09 GPRESSURE: 49656500 -363.294 108.268 -204.217 250.25 -445.399 76.9971 -168.78 222.755 -431.927 PRESSAVG: 49656500 22.5941 -40.6996 -21.0777 -40.6996 -22.1164 51.2586 -21.0777 51.2586 32.8821 GPRESSAVG: 49656500 20.5823 -42.3843 -19.61 -40.8042 -21.0183 51.4888 -19.821 52.6944 30.8454 TIMING: 49656500 CPU: 75913.4, 0.00909218/step Wall: 75913.4, 0.00909218/step, 0.867546 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49656500 1867.1697 10238.3484 6909.6534 74.8428 -67525.9979 -905.2186 0.0000 0.0000 21967.6444 -27373.5580 310.4359 -49341.2023 -27197.0722 309.5963 -421.9801 -413.5403 312431.8031 11.1200 10.1365 LDB: ============= START OF LOAD BALANCING ============== 75915.3 LDB: ============== END OF LOAD BALANCING =============== 75915.3 LDB: =============== DONE WITH MIGRATION ================ 75915.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75915.7 LDB: Largest compute 280 load 0.039873 is 13.2% of average load 0.302109 LDB: Average compute 0.011318 is 3.7% of average load 0.302109 LDB: TIME 75915.7 LOAD: AVG 0.302109 MAX 0.328152 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75915.7 LOAD: AVG 0.302109 MAX 0.328152 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75915.7 LOAD: AVG 0.302109 MAX 0.320223 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75915.7 LDB: =============== DONE WITH MIGRATION ================ 75915.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49657000 345.454 -205.279 56.3965 -205.279 -155.645 304.044 56.3965 304.044 -174.339 GPRESSURE: 49657000 421.985 -127.138 -37.2581 -102.21 -150.036 244.07 -27.3423 398.047 -216.732 PRESSAVG: 49657000 3.55455 -10.3288 -30.1958 -10.3288 10.5041 -19.1651 -30.1958 -19.1651 -2.92433 GPRESSAVG: 49657000 2.22023 -9.49794 -31.1359 -9.1533 10.4033 -19.0675 -30.326 -21.0248 -3.71232 TIMING: 49657000 CPU: 75917.9, 0.00908103/step Wall: 75917.9, 0.00908103/step, 0.86522 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49657000 1888.7972 10345.0814 6901.4835 78.3504 -67890.2081 -491.0463 0.0000 0.0000 21951.4193 -27216.1227 310.2066 -49167.5420 -27051.3154 309.1711 5.1565 18.4059 312449.4687 3.7114 2.9704 PRESSURE: 49657500 325.845 -56.8256 -288.803 -56.8256 260.148 273.285 -288.803 273.285 25.5309 GPRESSURE: 49657500 387.458 -94.8578 -348.62 -275.1 259.278 130.513 -325.266 261.823 31.9356 PRESSAVG: 49657500 -6.73005 -24.8754 41.6705 -24.8754 41.6503 -62.3853 41.6705 -62.3853 -35.2732 GPRESSAVG: 49657500 -6.93664 -23.9692 42.2157 -25.608 40.7431 -63.5323 41.4944 -61.8376 -34.4157 TIMING: 49657500 CPU: 75922.4, 0.00904302/step Wall: 75922.4, 0.00904302/step, 0.860343 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49657500 1830.3506 10310.4421 6880.3322 81.9439 -67740.1053 -559.1021 0.0000 0.0000 22078.4297 -27117.7088 312.0014 -49196.1385 -26946.0966 310.3531 203.8414 226.2239 310736.7229 -0.1177 -0.2031 PRESSURE: 49658000 132.528 578.13 111.099 578.13 234.343 10.7899 111.099 10.7899 -323.008 GPRESSURE: 49658000 123.099 431.288 -35.5222 287.153 224.934 40.1006 9.96299 -13.2968 -195.193 PRESSAVG: 49658000 -5.13118 19.0629 -50.2163 19.0629 37.5771 -45.1603 -50.2163 -45.1603 4.26736 GPRESSAVG: 49658000 -5.46857 20.5295 -51.8584 17.9411 37.8598 -45.3298 -49.5513 -45.4193 5.07018 TIMING: 49658000 CPU: 75926.9, 0.00898893/step Wall: 75926.9, 0.00898893/step, 0.853948 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49658000 1873.8502 10426.9532 6854.6061 88.9934 -67749.7529 -534.1542 0.0000 0.0000 22211.3713 -26828.1330 313.8801 -49039.5042 -26665.9652 311.2309 14.6211 50.9468 312527.5288 12.2377 12.4871 LDB: ============= START OF LOAD BALANCING ============== 75929.8 LDB: ============== END OF LOAD BALANCING =============== 75929.8 LDB: =============== DONE WITH MIGRATION ================ 75929.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75930.1 LDB: Largest compute 2533 load 0.040333 is 13.4% of average load 0.300183 LDB: Average compute 0.011258 is 3.8% of average load 0.300183 LDB: TIME 75930.1 LOAD: AVG 0.300183 MAX 0.328934 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75930.1 LOAD: AVG 0.300183 MAX 0.328934 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75930.1 LOAD: AVG 0.300183 MAX 0.317496 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75930.1 LDB: =============== DONE WITH MIGRATION ================ 75930.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49658500 84.9436 -455.192 148.766 -455.192 -159.5 -76.9275 148.766 -76.9275 16.6816 GPRESSURE: 49658500 186.683 -359.811 81.9101 -472.267 -118.931 61.2095 -6.8229 -362.851 -83.0107 PRESSAVG: 49658500 7.99944 -16.9713 32.6236 -16.9713 20.9358 -21.5606 32.6236 -21.5606 16.1505 GPRESSAVG: 49658500 8.01279 -17.0368 31.9891 -16.4722 20.7858 -22.2269 32.2048 -21.6635 15.1091 TIMING: 49658500 CPU: 75931.5, 0.00903968/step Wall: 75931.5, 0.00903968/step, 0.857514 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49658500 1853.7959 10345.1898 6885.6062 86.1361 -67907.1046 -449.9200 0.0000 0.0000 22010.7221 -27175.5746 311.0446 -49186.2967 -27005.7220 311.3997 -19.2917 -5.0862 311176.0636 15.0286 14.6359 PRESSURE: 49659000 389.201 -1.14464 -79.8136 -1.14464 103.362 -14.3691 -79.8136 -14.3691 -313.365 GPRESSURE: 49659000 400.503 93.2406 64.8502 108.323 105.531 86.0827 -26.1196 102.27 -284.655 PRESSAVG: 49659000 -8.06688 41.3939 7.4703 41.3939 39.2676 15.8456 7.4703 15.8456 29.2803 GPRESSAVG: 49659000 -7.99107 40.8301 7.31338 40.8826 40.611 16.8728 7.44131 17.6197 29.2552 TIMING: 49659000 CPU: 75936, 0.00905423/step Wall: 75936, 0.00905423/step, 0.857637 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49659000 1877.1157 10373.4321 6919.6140 96.6373 -67934.2392 -461.5953 0.0000 0.0000 22046.7938 -27082.2417 311.5544 -49129.0355 -26906.8374 310.6636 59.7326 73.7930 311274.8706 20.1603 20.6250 PRESSURE: 49659500 -1141.49 210.427 135.598 210.427 -528.098 -79.2903 135.598 -79.2903 -683.916 GPRESSURE: 49659500 -906.323 429.886 142.199 154.961 -519.821 -179.988 364.789 156.66 -836.714 PRESSAVG: 49659500 32.6118 12.2328 59.5806 12.2328 25.103 58.0138 59.5806 58.0138 -2.21616 GPRESSAVG: 49659500 32.8404 11.3809 59.404 12.4945 25.8508 57.3312 57.7477 56.4215 -1.31141 TIMING: 49659500 CPU: 75940.5, 0.009023/step Wall: 75940.5, 0.009023/step, 0.853425 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49659500 1893.6410 10389.3487 6872.2331 88.6885 -67262.0481 -995.4029 0.0000 0.0000 22008.1754 -27005.3643 311.0086 -49013.5397 -26826.4006 311.2210 -784.5014 -754.2858 312139.0067 18.4995 19.1266 LDB: ============= START OF LOAD BALANCING ============== 75944.3 LDB: ============== END OF LOAD BALANCING =============== 75944.3 LDB: =============== DONE WITH MIGRATION ================ 75944.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75944.6 LDB: Largest compute 2533 load 0.040128 is 13.3% of average load 0.301542 LDB: Average compute 0.011281 is 3.7% of average load 0.301542 LDB: TIME 75944.6 LOAD: AVG 0.301542 MAX 0.329491 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75944.6 LOAD: AVG 0.301542 MAX 0.329491 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75944.6 LOAD: AVG 0.301542 MAX 0.319436 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75944.6 LDB: =============== DONE WITH MIGRATION ================ 75944.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49660000 WRITING COORDINATES TO RESTART FILE AT STEP 49660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49660000 -239.191 -197.452 34.0847 -197.452 -149.628 -113.698 34.0847 -113.698 85.9644 GPRESSURE: 49660000 -99.1962 30.0261 -18.6673 -406.937 -193.75 -70.1477 -155.493 43.6334 31.5905 PRESSAVG: 49660000 9.23119 32.297 46.2429 32.297 11.1964 -78.0592 46.2429 -78.0592 -30.9021 GPRESSAVG: 49660000 7.31229 32.7577 45.2612 33.0773 12.4235 -75.9291 46.8036 -78.9374 -31.0123 TIMING: 49660000 CPU: 75945.1, 0.0091452/step Wall: 75945.1, 0.0091452/step, 0.863713 hours remaining, 3769.664062 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: 49660000 1916.3109 10374.6322 6911.2421 69.2491 -68051.4390 -381.4818 0.0000 0.0000 21846.9763 -27314.5101 308.7307 -49161.4864 -27143.9185 310.2653 -100.9518 -87.1186 312334.0561 -3.4915 -3.7589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49660000 PRESSURE: 49660500 249.986 -84.1664 447.729 -84.1664 485.467 -52.9183 447.729 -52.9183 632.199 GPRESSURE: 49660500 118.188 -206.016 376.443 -45.8741 478.002 -227.53 365.36 -289.006 779.341 PRESSAVG: 49660500 -72.8399 19.4669 104.705 19.4669 68.6909 -73.9081 104.705 -73.9081 -20.7637 GPRESSAVG: 49660500 -71.3317 17.1306 104.359 20.8699 67.6636 -76.6507 105.782 -73.4917 -22.4782 TIMING: 49660500 CPU: 75949.6, 0.00911498/step Wall: 75949.6, 0.00911498/step, 0.859593 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49660500 1869.3682 10334.1255 6861.1195 79.4910 -67811.2334 -572.5800 0.0000 0.0000 21773.8222 -27465.8869 307.6969 -49239.7092 -27297.1251 310.4006 455.8842 458.5104 309172.6351 -8.3042 -8.7155 PRESSURE: 49661000 259.066 -115.351 131.775 -115.351 -63.3154 -333.423 131.775 -333.423 -527.277 GPRESSURE: 49661000 269.559 -364.167 110.478 -20.2987 7.76402 -289.504 100.245 -267.11 -555.275 PRESSAVG: 49661000 -36.2654 1.82595 9.78199 1.82595 44.8955 -85.0934 9.78199 -85.0934 5.10593 GPRESSAVG: 49661000 -35.9751 4.26374 12.2794 2.15116 43.6585 -82.609 10.1846 -86.0156 6.40918 TIMING: 49661000 CPU: 75954.2, 0.00908966/step Wall: 75954.2, 0.00908966/step, 0.855943 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49661000 1839.0780 10222.2780 6861.8197 76.1902 -67625.5511 -800.8861 0.0000 0.0000 21741.7058 -27685.3655 307.2430 -49427.0713 -27501.9948 308.6120 -110.5087 -92.6505 310507.9097 4.5787 4.6975 LDB: ============= START OF LOAD BALANCING ============== 75958.8 LDB: ============== END OF LOAD BALANCING =============== 75958.8 LDB: =============== DONE WITH MIGRATION ================ 75958.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75959.2 LDB: Largest compute 280 load 0.045005 is 14.8% of average load 0.303779 LDB: Average compute 0.011387 is 3.7% of average load 0.303779 LDB: TIME 75959.2 LOAD: AVG 0.303779 MAX 0.329462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75959.2 LOAD: AVG 0.303779 MAX 0.329462 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75959.2 LOAD: AVG 0.303779 MAX 0.32159 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75959.2 LDB: =============== DONE WITH MIGRATION ================ 75959.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49661500 104.826 -379.135 480.226 -379.135 -273.22 -335.882 480.226 -335.882 -456.195 GPRESSURE: 49661500 270.486 -269.193 389.901 -260.183 -348.621 -306.182 225.509 -301.958 -530.307 PRESSAVG: 49661500 -9.31902 -18.2437 31.1538 -18.2437 4.27899 9.90951 31.1538 9.90951 30.9682 GPRESSAVG: 49661500 -8.78982 -16.9019 32.2343 -19.7812 6.85281 12.0634 29.0824 9.85696 29.2372 TIMING: 49661500 CPU: 75958.7, 0.00911905/step Wall: 75958.7, 0.00911905/step, 0.857444 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49661500 1877.4026 10380.1644 6850.1031 92.2964 -67921.7865 -526.4419 0.0000 0.0000 21805.3155 -27442.9463 308.1419 -49248.2618 -27270.5799 308.6857 -208.1967 -202.8141 311061.1266 8.6427 9.1001 PRESSURE: 49662000 -118.991 -374.099 204.511 -374.099 245.781 94.11 204.511 94.11 -369.531 GPRESSURE: 49662000 -88.61 -240.303 252.089 -354.46 378.425 19.4396 96.3787 102.665 -467.483 PRESSAVG: 49662000 -35.5424 43.0102 8.84703 43.0102 -10.3688 -43.0682 8.84703 -43.0682 -20.8052 GPRESSAVG: 49662000 -34.8197 40.8845 8.3257 43.3303 -9.01104 -43.5509 10.2767 -43.2285 -21.2035 TIMING: 49662000 CPU: 75963.3, 0.00917161/step Wall: 75963.3, 0.0091716/step, 0.861112 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49662000 1906.3835 10278.2737 6800.7966 82.9891 -67783.1885 -660.9364 0.0000 0.0000 21959.5885 -27416.0936 310.3220 -49375.6820 -27246.2335 309.9275 -80.9139 -59.2228 309791.1178 -22.2388 -21.6781 PRESSURE: 49662500 -458.368 95.0006 -23.3327 95.0006 -29.0818 -28.5698 -23.3327 -28.5698 -721.072 GPRESSURE: 49662500 -414.946 98.5513 -115.388 233.156 -156.283 -24.6296 84.6571 -65.0512 -633.627 PRESSAVG: 49662500 -25.8416 51.5231 55.6705 51.5231 47.2191 -36.3761 55.6705 -36.3761 -9.25607 GPRESSAVG: 49662500 -27.4756 51.7335 55.2739 49.494 48.0125 -36.8625 56.1736 -36.0275 -8.03168 TIMING: 49662500 CPU: 75967.9, 0.00910474/step Wall: 75967.9, 0.00910474/step, 0.853569 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49662500 1885.0925 10556.6305 6819.0466 74.9226 -67784.3391 -766.7167 0.0000 0.0000 21715.0012 -27500.3624 306.8656 -49215.3636 -27340.1887 309.0152 -402.8406 -401.6189 310979.9422 4.0405 4.1684 LDB: ============= START OF LOAD BALANCING ============== 75973.5 LDB: ============== END OF LOAD BALANCING =============== 75973.5 LDB: =============== DONE WITH MIGRATION ================ 75973.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75973.8 LDB: Largest compute 280 load 0.041174 is 13.7% of average load 0.301509 LDB: Average compute 0.011350 is 3.8% of average load 0.301509 LDB: TIME 75973.8 LOAD: AVG 0.301509 MAX 0.322786 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75973.8 LOAD: AVG 0.301509 MAX 0.322786 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75973.8 LOAD: AVG 0.301509 MAX 0.319395 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75973.8 LDB: =============== DONE WITH MIGRATION ================ 75973.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49663000 -495.909 -121.279 147.991 -121.279 -228.79 269.556 147.991 269.556 129.805 GPRESSURE: 49663000 -524.169 -252.833 79.8444 -102.288 -308.112 264.301 39.9861 220.073 299.109 PRESSAVG: 49663000 40.4909 13.3767 57.8531 13.3767 -34.3384 33.2246 57.8531 33.2246 4.28789 GPRESSAVG: 49663000 39.4939 14.1335 58.1433 12.8579 -32.5029 32.7592 57.9721 31.3747 3.3425 TIMING: 49663000 CPU: 75972.4, 0.00912091/step Wall: 75972.4, 0.00912091/step, 0.853819 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49663000 1860.3943 10340.9162 6872.8924 75.6799 -67858.8922 -588.0404 0.0000 0.0000 21971.7627 -27325.2872 310.4941 -49297.0498 -27150.5150 309.6948 -198.2981 -177.7239 311414.2083 3.4802 3.4445 PRESSURE: 49663500 -177.692 11.3132 551.363 11.3132 64.9542 -123.245 551.363 -123.245 -787.841 GPRESSURE: 49663500 -146.899 15.4892 481.539 30.4512 72.934 61.54 451.99 -157.424 -835.74 PRESSAVG: 49663500 15.2917 -89.2567 -2.53708 -89.2567 -3.34426 63.9581 -2.53708 63.9581 0.29427 GPRESSAVG: 49663500 14.0839 -89.242 -0.997648 -89.0058 -3.30387 66.1322 -1.91937 63.0842 -0.69166 TIMING: 49663500 CPU: 75977, 0.00909304/step Wall: 75977, 0.00909304/step, 0.849947 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49663500 1866.3991 10437.3531 6809.4242 89.5148 -67586.6745 -682.2776 0.0000 0.0000 21812.1573 -27254.1035 308.2386 -49066.2608 -27091.0228 310.0231 -300.1929 -303.2351 311466.5091 4.0806 3.3628 PRESSURE: 49664000 -270.159 54.46 404.709 54.46 -75.1898 -287.86 404.709 -287.86 -709.372 GPRESSURE: 49664000 -378.297 -45.98 358.206 27.1034 -11.2288 -75.1977 416.591 -197.061 -619.29 PRESSAVG: 49664000 7.9722 75.3353 38.7109 75.3353 32.9155 -44.1386 38.7109 -44.1386 -4.28791 GPRESSAVG: 49664000 7.25886 76.0393 37.4466 72.6725 31.5 -44.421 39.5045 -45.1301 -6.17372 TIMING: 49664000 CPU: 75981.5, 0.00908873/step Wall: 75981.5, 0.00908873/step, 0.848281 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49664000 1938.3349 10388.4426 6809.1494 79.2153 -67764.2966 -533.0582 0.0000 0.0000 21916.9710 -27165.2416 309.7198 -49082.2126 -26999.6792 310.5237 -351.5734 -336.2717 310585.9922 12.1999 10.8617 PRESSURE: 49664500 174.17 239.024 107.158 239.024 56.286 -176.167 107.158 -176.167 153.832 GPRESSURE: 49664500 249.492 -40.7069 153.455 196.864 -4.09937 -157.143 -3.83786 -107.109 197.711 PRESSAVG: 49664500 32.4079 54.4984 -41.2651 54.4984 -32.9642 -46.0202 -41.2651 -46.0202 7.14451 GPRESSAVG: 49664500 31.1293 54.101 -41.0268 56.8067 -34.2356 -48.0445 -40.1362 -48.3039 6.47491 TIMING: 49664500 CPU: 75986.1, 0.00907218/step Wall: 75986.1, 0.00907218/step, 0.845477 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49664500 1858.4720 10515.1690 6864.3680 74.0917 -67793.3679 -518.5319 0.0000 0.0000 22051.9488 -26947.8503 311.6272 -48999.7991 -26769.0046 312.1019 128.0959 147.7012 310469.0506 2.1961 1.1229 LDB: ============= START OF LOAD BALANCING ============== 75988 LDB: ============== END OF LOAD BALANCING =============== 75988 LDB: =============== DONE WITH MIGRATION ================ 75988 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 75988.4 LDB: Largest compute 280 load 0.042711 is 14.1% of average load 0.303125 LDB: Average compute 0.011364 is 3.7% of average load 0.303125 LDB: TIME 75988.4 LOAD: AVG 0.303125 MAX 0.330992 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 75988.4 LOAD: AVG 0.303125 MAX 0.330992 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 75988.4 LOAD: AVG 0.303125 MAX 0.321057 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 75988.4 LDB: =============== DONE WITH MIGRATION ================ 75988.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49665000 553.788 -150.733 -0.169073 -150.733 -139.818 -9.09084 -0.169073 -9.09084 31.783 GPRESSURE: 49665000 590.321 -158.525 -45.9002 -208.621 -185.881 81.16 -230.361 -2.76756 45.1674 PRESSAVG: 49665000 -3.80605 86.8411 -61.8463 86.8411 -0.827096 8.56434 -61.8463 8.56434 -0.39968 GPRESSAVG: 49665000 -4.38395 88.1916 -60.1325 86.8497 0.030106 8.71197 -63.3526 11.6265 0.0626862 TIMING: 49665000 CPU: 75990.6, 0.00914216/step Wall: 75990.6, 0.00914216/step, 0.850729 hours remaining, 3769.664062 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: 49665000 1869.6719 10350.1050 6824.3701 83.7690 -67622.2081 -444.0599 0.0000 0.0000 22004.3655 -26933.9863 310.9548 -48938.3519 -26756.4038 311.1838 148.5843 149.8690 311268.8416 -1.6776 -1.4304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49665000 WRITING COORDINATES TO DCD FILE AT STEP 49665000 WRITING COORDINATES TO RESTART FILE AT STEP 49665000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49665000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49665500 -223.365 35.4484 -114.764 35.4484 -373.385 313.918 -114.764 313.918 12.4489 GPRESSURE: 49665500 -134.65 -19.444 -134.066 66.6932 -396.003 298.423 -337.306 228.168 0.720479 PRESSAVG: 49665500 -18.0696 17.0131 -56.0924 17.0131 31.5886 47.4032 -56.0924 47.4032 40.4497 GPRESSAVG: 49665500 -17.4573 17.3477 -57.0552 17.5867 32.5168 48.5726 -55.2435 47.1682 39.4306 TIMING: 49665500 CPU: 75995.2, 0.00921981/step Wall: 75995.2, 0.00921981/step, 0.856674 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49665500 1856.4374 10533.5278 6810.5541 84.4569 -67609.8609 -717.1153 0.0000 0.0000 22135.0686 -26906.9314 312.8018 -49042.0000 -26731.1655 312.2964 -194.7669 -176.6444 310443.1851 17.9896 18.1634 PRESSURE: 49666000 -169.805 274.221 -523.199 274.221 -223.624 143.949 -523.199 143.949 -356.539 GPRESSURE: 49666000 -281.734 172.037 -341.95 344.224 -71.8352 -93.7403 -358.811 -46.6483 -282.65 PRESSAVG: 49666000 -20.5281 13.2835 -11.3372 13.2835 36.4563 -12.8244 -11.3372 -12.8244 11.413 GPRESSAVG: 49666000 -20.8543 13.7638 -11.6443 12.0869 37.4958 -14.3615 -11.7883 -13.3107 10.9107 TIMING: 49666000 CPU: 75999.8, 0.00910834/step Wall: 75999.8, 0.00910834/step, 0.845052 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49666000 1854.3825 10370.3801 6847.6880 84.9443 -67585.0186 -653.6640 0.0000 0.0000 21952.6080 -27128.6796 310.2234 -49081.2876 -26956.3529 311.4093 -249.9893 -212.0728 311629.5804 9.1137 9.1841 LDB: ============= START OF LOAD BALANCING ============== 76002.7 LDB: ============== END OF LOAD BALANCING =============== 76002.7 LDB: =============== DONE WITH MIGRATION ================ 76002.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76003 LDB: Largest compute 280 load 0.043145 is 14.2% of average load 0.303164 LDB: Average compute 0.011320 is 3.7% of average load 0.303164 LDB: TIME 76003 LOAD: AVG 0.303164 MAX 0.329318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76003 LOAD: AVG 0.303164 MAX 0.329318 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76003 LOAD: AVG 0.303164 MAX 0.321254 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76003 LDB: =============== DONE WITH MIGRATION ================ 76003 Info: useSync: 1 useProxySync: 0 PRESSURE: 49666500 -234.219 -118.335 -69.2514 -118.335 -519.969 -338.516 -69.2514 -338.516 -222.011 GPRESSURE: 49666500 -208.372 1.37497 -54.2645 -138.935 -626.74 -337.544 143.158 -204.128 -123.008 PRESSAVG: 49666500 17.3716 19.5204 -55.2569 19.5204 -27.7122 43.1352 -55.2569 43.1352 -5.2514 GPRESSAVG: 49666500 17.0349 17.8694 -54.5641 18.4169 -28.3781 43.9804 -54.0909 42.9812 -4.93108 TIMING: 49666500 CPU: 76004.4, 0.00913545/step Wall: 76004.4, 0.00913545/step, 0.846298 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49666500 1882.0482 10242.6529 6826.3413 87.7014 -67327.9619 -727.8042 0.0000 0.0000 21756.9587 -27260.0636 307.4586 -49017.0223 -27099.3531 308.7860 -325.3995 -319.3732 313927.8013 -5.1973 -5.4248 PRESSURE: 49667000 165.701 317.644 -341.326 317.644 431.404 226.03 -341.326 226.03 214.21 GPRESSURE: 49667000 89.1412 189.082 -207.259 442.221 567.487 269.074 -150.348 118.415 157.244 PRESSAVG: 49667000 0.0577708 17.6691 -5.96383 17.6691 -54.7872 6.41437 -5.96383 6.41437 -23.4634 GPRESSAVG: 49667000 1.39514 17.7463 -6.04289 16.2747 -57.6547 6.99891 -8.09658 8.92085 -24.1486 TIMING: 49667000 CPU: 76008.9, 0.00912084/step Wall: 76008.9, 0.00912084/step, 0.843677 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49667000 1879.6878 10317.3285 6849.4161 88.7925 -67843.3898 -515.6174 0.0000 0.0000 22147.2580 -27076.5243 312.9741 -49223.7822 -26901.8947 309.8394 270.4383 271.2906 310435.2048 -26.0643 -26.8027 PRESSURE: 49667500 293.07 -271.682 -148.777 -271.682 -130.868 376.211 -148.777 376.211 -55.9224 GPRESSURE: 49667500 112.779 -139.477 -178.993 -288.873 86.3111 314.121 -105.353 512.37 -94.2333 PRESSAVG: 49667500 54.483 -17.3151 -31.5918 -17.3151 27.2787 5.66105 -31.5918 5.66105 -32.636 GPRESSAVG: 49667500 53.3277 -15.58 -30.2675 -15.2884 27.3556 6.15162 -30.0977 4.89245 -33.508 TIMING: 49667500 CPU: 76013.5, 0.00908005/step Wall: 76013.5, 0.00908005/step, 0.838644 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49667500 1894.0296 10437.0161 6837.6694 86.2962 -67741.2716 -562.2425 0.0000 0.0000 21949.5596 -27098.9432 310.1803 -49048.5028 -26930.2975 310.8163 35.4267 34.9524 310985.6702 16.3752 15.7251 LDB: ============= START OF LOAD BALANCING ============== 76017.2 LDB: ============== END OF LOAD BALANCING =============== 76017.2 LDB: =============== DONE WITH MIGRATION ================ 76017.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76017.6 LDB: Largest compute 280 load 0.041042 is 13.6% of average load 0.301800 LDB: Average compute 0.011382 is 3.8% of average load 0.301800 LDB: TIME 76017.6 LOAD: AVG 0.3018 MAX 0.332387 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76017.6 LOAD: AVG 0.3018 MAX 0.332387 PROXIES: TOTAL 1095 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76017.6 LOAD: AVG 0.3018 MAX 0.319468 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76017.6 LDB: =============== DONE WITH MIGRATION ================ 76017.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49668000 -125.408 -266.099 338.95 -266.099 -854.061 249.659 338.95 249.659 -163.189 GPRESSURE: 49668000 -7.3281 -117.907 144.687 -101.875 -936.726 165.373 422.747 49.8323 -186.647 PRESSAVG: 49668000 2.17369 -25.7071 -36.9563 -25.7071 47.5943 -44.2965 -36.9563 -44.2965 -13.7941 GPRESSAVG: 49668000 2.61144 -23.2638 -39.0485 -28.2519 47.7549 -42.9068 -37.9579 -47.891 -13.761 TIMING: 49668000 CPU: 76018, 0.00916036/step Wall: 76018, 0.00916036/step, 0.844789 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49668000 1834.4611 10365.7586 6899.6938 76.4549 -67771.2447 -643.3000 0.0000 0.0000 22150.0427 -27088.1335 313.0134 -49238.1762 -26914.9071 311.8157 -380.8861 -376.9006 310366.9109 11.9913 12.2018 PRESSURE: 49668500 -42.4033 96.034 61.9528 96.034 579.573 -291.895 61.9528 -291.895 53.2877 GPRESSURE: 49668500 -69.2441 115.768 40.7763 91.0315 431.015 -351.877 164.95 -193.924 180.96 PRESSAVG: 49668500 5.2429 -3.56256 4.94385 -3.56256 -32.3303 -33.4904 4.94385 -33.4904 -24.5884 GPRESSAVG: 49668500 4.57425 -6.13866 3.99295 -4.98453 -32.5556 -32.2476 3.92739 -34.2395 -24.9258 TIMING: 49668500 CPU: 76022.6, 0.00911072/step Wall: 76022.6, 0.00911072/step, 0.838945 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49668500 1901.5446 10384.1938 6865.9281 78.7404 -67951.8683 -564.5818 0.0000 0.0000 22043.5057 -27242.5376 311.5079 -49286.0433 -27069.7285 311.1501 196.8191 180.9104 309726.2687 -17.2253 -17.6357 PRESSURE: 49669000 -450.229 -346.11 -433.943 -346.11 181.971 454.961 -433.943 454.961 632.417 GPRESSURE: 49669000 -266.537 -381.185 -412.388 -330.081 318.4 458.133 -335.332 581.269 380.575 PRESSAVG: 49669000 11.6784 -21.4336 -71.8277 -21.4336 -0.627734 7.23988 -71.8277 7.23988 -15.5254 GPRESSAVG: 49669000 12.4345 -19.0849 -70.2852 -20.1172 -0.982435 5.82391 -71.1407 8.58199 -16.2106 TIMING: 49669000 CPU: 76027.1, 0.00904243/step Wall: 76027.1, 0.00904243/step, 0.831402 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49669000 1859.8055 10314.9668 6877.9140 75.8979 -67946.6164 -621.2429 0.0000 0.0000 21986.2404 -27453.0348 310.6987 -49439.2752 -27283.8576 310.1379 121.3862 144.1461 309725.4111 -1.4916 -1.5862 LDB: ============= START OF LOAD BALANCING ============== 76031.8 LDB: ============== END OF LOAD BALANCING =============== 76031.8 LDB: =============== DONE WITH MIGRATION ================ 76031.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76032.2 LDB: Largest compute 2532 load 0.040050 is 13.3% of average load 0.301985 LDB: Average compute 0.011351 is 3.8% of average load 0.301985 LDB: TIME 76032.2 LOAD: AVG 0.301985 MAX 0.324772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76032.2 LOAD: AVG 0.301985 MAX 0.324772 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76032.2 LOAD: AVG 0.301985 MAX 0.31972 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76032.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76032.2 PRESSURE: 49669500 147.277 172.7 -289.259 172.7 140.484 157.264 -289.259 157.264 -327.753 GPRESSURE: 49669500 163.534 147.721 -312.603 52.9555 41.893 7.96291 -294.569 181.552 -239.224 PRESSAVG: 49669500 -10.8187 -1.23059 0.110071 -1.23059 32.876 23.5817 0.110071 23.5817 -11.421 GPRESSAVG: 49669500 -12.0135 -0.830581 -2.07915 -0.803519 33.3078 24.2403 1.74444 23.4632 -8.92246 TIMING: 49669500 CPU: 76031.7, 0.00910573/step Wall: 76031.7, 0.00910572/step, 0.835956 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49669500 1864.5537 10262.8872 6874.7234 86.4058 -67670.3920 -558.9807 0.0000 0.0000 21968.2530 -27172.5495 310.4445 -49140.8024 -27002.7518 310.8763 -13.3305 -11.2658 311428.5777 3.5455 4.1240 WRITING COORDINATES TO DCD FILE AT STEP 49670000 WRITING COORDINATES TO RESTART FILE AT STEP 49670000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49670000 -412.177 35.6077 -251.116 35.6077 162.084 -318.924 -251.116 -318.924 37.2075 GPRESSURE: 49670000 -251.279 -9.30416 -403.587 182.032 179.231 -103.896 -440.763 -353.839 -37.324 PRESSAVG: 49670000 61.247 67.7036 -15.8775 67.7036 -56.0249 -3.03037 -15.8775 -3.03037 13.102 GPRESSAVG: 49670000 60.8306 67.3661 -16.8274 67.8055 -55.7434 -2.19775 -17.3234 -1.10756 14.6421 TIMING: 49670000 CPU: 76036.2, 0.00912714/step Wall: 76036.2, 0.00912714/step, 0.836654 hours remaining, 3769.664062 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: 49670000 1875.9416 10286.5431 6819.6273 84.5861 -67945.0705 -486.1506 0.0000 0.0000 21952.2241 -27412.2989 310.2180 -49364.5230 -27233.8700 309.6235 -70.9617 -36.4575 309459.4567 6.1081 6.5764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49670000 WRITING VELOCITIES TO RESTART FILE AT STEP 49670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49670500 701.813 6.22328 118.346 6.22328 1015.27 -85.7195 118.346 -85.7195 630.055 GPRESSURE: 49670500 667.636 118.844 145.91 -32.1883 1138.37 -70.0856 17.5486 -190.397 568.44 PRESSAVG: 49670500 -5.55409 -2.42091 -37.8861 -2.42091 -12.7673 47.3067 -37.8861 47.3067 -2.03703 GPRESSAVG: 49670500 -5.32514 0.626164 -38.9978 -2.00266 -12.0196 46.6018 -40.407 49.929 -1.00325 TIMING: 49670500 CPU: 76040.8, 0.00906734/step Wall: 76040.8, 0.00906735/step, 0.829914 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49670500 1830.3330 10404.2783 6862.3177 97.3627 -67984.7673 -458.0420 0.0000 0.0000 21824.7948 -27423.7228 308.4172 -49248.5176 -27251.5021 309.7984 782.3782 791.4820 311335.8450 -6.7861 -6.1160 LDB: ============= START OF LOAD BALANCING ============== 76046.4 LDB: ============== END OF LOAD BALANCING =============== 76046.4 LDB: =============== DONE WITH MIGRATION ================ 76046.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76046.7 LDB: Largest compute 280 load 0.040090 is 13.3% of average load 0.301081 LDB: Average compute 0.011300 is 3.8% of average load 0.301081 LDB: TIME 76046.7 LOAD: AVG 0.301081 MAX 0.323652 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76046.7 LOAD: AVG 0.301081 MAX 0.323652 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76046.7 LOAD: AVG 0.301081 MAX 0.319022 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76046.7 LDB: =============== DONE WITH MIGRATION ================ 76046.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49671000 22.847 -5.48707 75.9393 -5.48707 -491.176 203.189 75.9393 203.189 767.885 GPRESSURE: 49671000 -87.4966 196.549 -51.0395 -151.153 -268.855 95.6982 401.132 226.845 723.135 PRESSAVG: 49671000 53.1183 -33.4641 48.3946 -33.4641 -45.5243 31.5012 48.3946 31.5012 -19.0715 GPRESSAVG: 49671000 53.061 -33.2973 49.7181 -33.5129 -47.1404 32.497 49.2174 30.9157 -19.782 TIMING: 49671000 CPU: 76045.3, 0.00912148/step Wall: 76045.3, 0.00912148/step, 0.833602 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49671000 1861.7197 10339.4095 6871.0661 89.9706 -67961.2980 -435.3015 0.0000 0.0000 21953.3278 -27281.1057 310.2336 -49234.4335 -27109.1228 309.2969 99.8519 122.2612 311589.4049 -3.8258 -4.6205 PRESSURE: 49671500 411.163 51.9152 -193.465 51.9152 -412.335 125.958 -193.465 125.958 -524.996 GPRESSURE: 49671500 244.449 -157.685 -177.284 -15.8318 -353.956 167.198 -108.699 179.546 -320.548 PRESSAVG: 49671500 49.512 -56.8082 25.8874 -56.8082 -44.8404 1.39103 25.8874 1.39103 47.0167 GPRESSAVG: 49671500 50.6355 -57.9852 24.4279 -55.8378 -45.636 2.2459 26.8024 0.662067 46.0898 TIMING: 49671500 CPU: 76049.8, 0.0090022/step Wall: 76049.8, 0.0090022/step, 0.82145 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49671500 1794.1927 10525.0992 6859.9525 88.8789 -67498.5374 -838.1694 0.0000 0.0000 21994.0042 -27074.5794 310.8084 -49068.5836 -26904.3631 311.3367 -175.3892 -143.3515 310746.2782 17.2294 17.0298 PRESSURE: 49672000 -237.691 -340.606 128.132 -340.606 287.997 -269.988 128.132 -269.988 209.581 GPRESSURE: 49672000 -137.63 -386.28 125.847 -305.887 250.405 -130.829 240.73 -343.858 206.257 PRESSAVG: 49672000 40.3948 10.3424 27.9016 10.3424 -13.093 14.9259 27.9016 14.9259 -2.57011 GPRESSAVG: 49672000 39.9415 10.9307 28.1086 9.55876 -12.8616 12.9816 27.8752 14.4102 -3.80297 TIMING: 49672000 CPU: 76054.4, 0.00907927/step Wall: 76054.4, 0.00907927/step, 0.827222 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49672000 1875.7298 10390.4877 6886.8044 88.4112 -67749.6136 -500.4691 0.0000 0.0000 22196.9628 -26811.6868 313.6765 -49008.6496 -26637.7127 311.8316 86.6292 106.3439 311878.1785 8.2439 7.7590 PRESSURE: 49672500 295.246 232.402 -0.406983 232.402 452.056 104.89 -0.406983 104.89 471.292 GPRESSURE: 49672500 306.425 212.733 90.5418 5.07678 515.815 139.037 -75.0755 90.7776 435.38 PRESSAVG: 49672500 -25.2933 -39.6945 50.1368 -39.6945 -6.45351 -51.4479 50.1368 -51.4479 20.4505 GPRESSAVG: 49672500 -23.7901 -38.8946 52.1973 -41.4742 -8.05518 -51.8534 47.6151 -50.9095 21.098 TIMING: 49672500 CPU: 76058.9, 0.00900082/step Wall: 76058.9, 0.00900082/step, 0.818824 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49672500 1894.7332 10259.7683 6887.3652 86.2850 -67529.5105 -803.3373 0.0000 0.0000 22045.1076 -27159.5885 311.5305 -49204.6961 -26991.0066 310.9741 406.1980 419.2066 311006.5137 -3.7655 -3.5824 LDB: ============= START OF LOAD BALANCING ============== 76060.8 LDB: ============== END OF LOAD BALANCING =============== 76060.8 LDB: =============== DONE WITH MIGRATION ================ 76060.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76061.2 LDB: Largest compute 280 load 0.040948 is 13.6% of average load 0.302113 LDB: Average compute 0.011354 is 3.8% of average load 0.302113 LDB: TIME 76061.2 LOAD: AVG 0.302113 MAX 0.326862 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76061.2 LOAD: AVG 0.302113 MAX 0.326862 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76061.2 LOAD: AVG 0.302113 MAX 0.320153 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76061.2 LDB: =============== DONE WITH MIGRATION ================ 76061.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49673000 -263.975 -150.59 29.0719 -150.59 -152.059 -164.22 29.0719 -164.22 265.656 GPRESSURE: 49673000 -322.182 -222.122 36.8316 1.34921 16.6009 -201.754 24.3052 -125.952 263.179 PRESSAVG: 49673000 13.6958 -24.0024 -50.3026 -24.0024 11.5532 5.23588 -50.3026 5.23588 6.88991 GPRESSAVG: 49673000 14.1161 -22.9626 -50.8678 -22.9713 11.7698 3.8038 -49.8457 4.16716 6.49386 TIMING: 49673000 CPU: 76063.4, 0.0090403/step Wall: 76063.4, 0.0090403/step, 0.82116 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49673000 1850.5445 10341.1928 6812.6179 86.2376 -67377.8710 -770.5679 0.0000 0.0000 21934.7214 -27123.1246 309.9706 -49057.8460 -26954.3348 309.3254 -50.1261 -14.1342 311359.6038 10.7130 10.7932 PRESSURE: 49673500 31.7174 83.5235 -169.977 83.5235 -380.006 -60.0901 -169.977 -60.0901 -629.053 GPRESSURE: 49673500 -74.2966 -42.9762 -79.6661 -65.7753 -396.181 110.493 -147.585 -125.261 -486.677 PRESSAVG: 49673500 44.6133 24.278 31.6899 24.278 -45.4644 4.38763 31.6899 4.38763 44.2373 GPRESSAVG: 49673500 44.5112 21.7898 29.9173 20.4242 -44.9031 3.42413 32.4369 5.39763 44.452 TIMING: 49673500 CPU: 76067.9, 0.00903433/step Wall: 76067.9, 0.00903433/step, 0.819364 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49673500 1894.9814 10236.4905 6862.5051 76.5845 -67662.8781 -647.9097 0.0000 0.0000 21848.0562 -27392.1702 308.7459 -49240.2264 -27222.2603 309.3784 -325.7806 -319.0514 311262.8579 14.4621 14.6867 PRESSURE: 49674000 -316.029 379.852 72.0885 379.852 213.293 191.808 72.0885 191.808 86.7728 GPRESSURE: 49674000 -252.453 451.333 103.166 158.017 100.267 148.492 -10.3601 242.471 211.164 PRESSAVG: 49674000 58.0378 15.2765 -35.1055 15.2765 -57.7778 -31.6209 -35.1055 -31.6209 7.70182 GPRESSAVG: 49674000 59.6794 17.8823 -35.2956 15.488 -57.8596 -33.688 -36.4628 -31.9979 8.54811 TIMING: 49674000 CPU: 76072.4, 0.0089938/step Wall: 76072.4, 0.0089938/step, 0.814439 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49674000 1921.3960 10388.8823 6826.5887 73.4743 -67789.2188 -509.5032 0.0000 0.0000 22086.7465 -27001.6342 312.1190 -49088.3807 -26832.2163 311.2451 -5.3211 19.6594 311335.5370 2.6539 3.4560 LDB: ============= START OF LOAD BALANCING ============== 76075.2 LDB: ============== END OF LOAD BALANCING =============== 76075.2 LDB: =============== DONE WITH MIGRATION ================ 76075.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76075.6 LDB: Largest compute 280 load 0.041875 is 13.9% of average load 0.301246 LDB: Average compute 0.011370 is 3.8% of average load 0.301246 LDB: TIME 76075.6 LOAD: AVG 0.301246 MAX 0.32805 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76075.6 LOAD: AVG 0.301246 MAX 0.32805 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76075.6 LOAD: AVG 0.301246 MAX 0.31913 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76075.6 LDB: =============== DONE WITH MIGRATION ================ 76075.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49674500 -64.9356 76.1318 -172.208 76.1318 222.107 -214.286 -172.208 -214.286 400.998 GPRESSURE: 49674500 -30.1398 -78.0269 -289.954 316.071 300.716 -11.9412 -220.962 -248.392 386.742 PRESSAVG: 49674500 1.52824 4.23946 0.4776 4.23946 -15.2556 -28.2438 0.477601 -28.2438 37.5877 GPRESSAVG: 49674500 -1.8889 0.573438 -0.960577 4.98568 -15.7856 -25.8512 1.60272 -30.008 39.2505 TIMING: 49674500 CPU: 76076.8, 0.00887209/step Wall: 76076.8, 0.00887209/step, 0.802184 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49674500 1846.3003 10367.6133 6881.4532 86.8107 -68003.4175 -486.2860 0.0000 0.0000 22028.9427 -27278.5834 311.3021 -49307.5261 -27104.4980 310.1179 186.0566 219.1060 312152.2150 7.9535 7.1920 PRESSURE: 49675000 -394.338 -202.541 -186.119 -202.541 -471.549 -234.341 -186.119 -234.341 114.952 GPRESSURE: 49675000 -368.156 -139.926 -208.445 -221.21 -504.79 -255.244 -370.293 -204.227 195.364 PRESSAVG: 49675000 21.1363 20.5542 -68.7028 20.5542 -3.68729 44.0622 -68.7028 44.0622 29.0743 GPRESSAVG: 49675000 21.6248 21.5654 -66.8006 19.9542 -6.47351 43.6354 -71.5981 44.9605 27.6949 TIMING: 49675000 CPU: 76081.3, 0.00885087/step Wall: 76081.3, 0.00885087/step, 0.799037 hours remaining, 3769.664062 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: 49675000 1826.3930 10424.9922 6854.6283 75.7675 -67675.6759 -677.6235 0.0000 0.0000 21943.1567 -27228.3616 310.0898 -49171.5183 -27057.1819 310.1456 -250.3116 -225.8606 311348.7749 15.5078 14.2821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49675000 WRITING COORDINATES TO DCD FILE AT STEP 49675000 WRITING COORDINATES TO RESTART FILE AT STEP 49675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49675500 4.05373 -187.616 118.456 -187.616 43.2764 -178.984 118.456 -178.984 220.891 GPRESSURE: 49675500 51.8781 -286.418 177.348 70.9074 -52.11 -321.141 176.941 45.9913 328.935 PRESSAVG: 49675500 -4.13482 8.9382 -43.0722 8.9382 -13.7153 -10.3233 -43.0722 -10.3233 7.79364 GPRESSAVG: 49675500 -4.95123 6.39069 -45.1036 10.7564 -14.8002 -8.48244 -39.8943 -9.0611 7.53145 TIMING: 49675500 CPU: 76085.7, 0.0088912/step Wall: 76085.7, 0.0088912/step, 0.801443 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49675500 1855.2516 10452.7564 6874.5503 91.6143 -68054.9512 -475.1549 0.0000 0.0000 21922.4306 -27333.5028 309.7969 -49255.9334 -27170.8522 310.7500 89.4071 109.5676 310512.8599 -3.3522 -4.0733 LDB: ============= START OF LOAD BALANCING ============== 76089.4 LDB: ============== END OF LOAD BALANCING =============== 76089.4 LDB: =============== DONE WITH MIGRATION ================ 76089.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76089.8 LDB: Largest compute 280 load 0.040216 is 13.4% of average load 0.300293 LDB: Average compute 0.011369 is 3.8% of average load 0.300293 LDB: TIME 76089.8 LOAD: AVG 0.300293 MAX 0.323535 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76089.8 LOAD: AVG 0.300293 MAX 0.323535 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76089.8 LOAD: AVG 0.300293 MAX 0.318141 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76089.8 LDB: =============== DONE WITH MIGRATION ================ 76089.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49676000 -476.944 -229.574 -269.506 -229.574 61.273 87.3907 -269.506 87.3907 -468.743 GPRESSURE: 49676000 -304.747 -158.041 -173.049 -228.255 -139.405 111.97 -283.342 -3.73856 -400.228 PRESSAVG: 49676000 -26.4096 8.16013 -21.7426 8.16013 51.4271 -41.3855 -21.7426 -41.3855 -8.76717 GPRESSAVG: 49676000 -25.3186 8.5297 -20.4336 8.03178 49.1979 -40.9043 -21.0077 -42.427 -8.94168 TIMING: 49676000 CPU: 76090.1, 0.00882789/step Wall: 76090.1, 0.0088279/step, 0.794511 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49676000 1833.0177 10283.0570 6846.7593 94.0132 -67665.1788 -704.4589 0.0000 0.0000 21872.2357 -27440.5547 309.0876 -49312.7904 -27265.5892 309.9236 -294.8047 -281.4599 310184.7169 5.4168 4.9792 PRESSURE: 49676500 -484.076 250.221 364.079 250.221 395.786 -372.976 364.079 -372.976 -491.292 GPRESSURE: 49676500 -449.226 432.141 358.714 88.0677 414.827 -367.675 168.824 -276.555 -484.295 PRESSAVG: 49676500 17.8093 19.9719 18.5902 19.9719 9.16176 -47.9455 18.5902 -47.9455 14.861 GPRESSAVG: 49676500 16.66 20.9167 17.1009 20.1444 10.5349 -46.331 17.3099 -49.0823 14.8564 TIMING: 49676500 CPU: 76094.5, 0.00885201/step Wall: 76094.5, 0.00885201/step, 0.795451 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49676500 1859.4235 10402.5840 6841.6009 76.7624 -67939.4391 -665.9229 0.0000 0.0000 21970.9646 -27454.0266 310.4828 -49424.9912 -27276.3742 309.7813 -193.1939 -172.8981 310628.1614 13.9440 14.0171 PRESSURE: 49677000 -158.195 29.5293 226.572 29.5293 310.443 -616.769 226.572 -616.769 504.64 GPRESSURE: 49677000 -138.589 67.5815 372.278 142.496 329.916 -620.549 -60.5566 -543.529 531.331 PRESSAVG: 49677000 12.4711 -14.2073 -22.4843 -14.2073 -14.0944 -17.7759 -22.4843 -17.7759 3.61495 GPRESSAVG: 49677000 13.8532 -14.0365 -24.4738 -15.112 -14.0736 -18.0115 -22.9009 -16.4285 4.63451 TIMING: 49677000 CPU: 76099, 0.00881773/step Wall: 76099, 0.00881773/step, 0.791146 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49677000 1818.8797 10494.3349 6821.9312 82.3563 -67841.7084 -743.8133 0.0000 0.0000 21917.1173 -27450.9022 309.7219 -49368.0196 -27270.3243 310.0416 218.9629 240.8858 310031.8642 0.6639 1.4714 LDB: ============= START OF LOAD BALANCING ============== 76103.5 LDB: ============== END OF LOAD BALANCING =============== 76103.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76103.5 LDB: ============= START OF LOAD BALANCING ============== 76103.9 LDB: Largest compute 280 load 0.043981 is 14.6% of average load 0.300511 LDB: Average compute 0.011347 is 3.8% of average load 0.300511 LDB: TIME 76103.9 LOAD: AVG 0.300511 MAX 0.329102 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76103.9 LOAD: AVG 0.300511 MAX 0.329102 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76103.9 LOAD: AVG 0.300511 MAX 0.318079 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76103.9 LDB: =============== DONE WITH MIGRATION ================ 76103.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49677500 -480.86 -209.906 374.035 -209.906 -149.566 151.967 374.035 151.967 -513.519 GPRESSURE: 49677500 -375.255 -134.35 347.395 -225.032 -170.236 276.793 258.326 209.927 -571.353 PRESSAVG: 49677500 -43.2225 -38.6865 -24.0461 -38.6865 17.7651 -56.6885 -24.0461 -56.6885 35.9957 GPRESSAVG: 49677500 -43.0927 -38.7424 -21.4091 -40.2064 17.9657 -57.4965 -24.0914 -58.4655 37.8762 TIMING: 49677500 CPU: 76103.4, 0.00884988/step Wall: 76103.4, 0.00884989/step, 0.792802 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49677500 1866.8595 10398.8243 6838.2535 89.7029 -67823.9584 -553.3883 0.0000 0.0000 21813.6290 -27370.0773 308.2594 -49183.7063 -27194.8085 309.9824 -381.3149 -372.2813 311461.7233 3.5128 4.2497 PRESSURE: 49678000 -626.755 -372.242 139.323 -372.242 -302.411 -306.301 139.323 -306.301 -814.136 GPRESSURE: 49678000 -578.758 -326.771 53.554 -369.228 -323.495 -325.241 103.848 -219.089 -744.279 PRESSAVG: 49678000 17.3727 8.8088 11.3525 8.8088 69.8176 -11.4639 11.3525 -11.4639 -0.468989 GPRESSAVG: 49678000 17.3207 11.3445 12.6826 4.7375 68.0374 -11.2914 11.7115 -9.81488 1.82739 TIMING: 49678000 CPU: 76107.8, 0.00879609/step Wall: 76107.8, 0.00879609/step, 0.786762 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49678000 1932.7079 10409.0521 6841.5895 87.4453 -67677.9427 -674.6412 0.0000 0.0000 22017.3315 -27064.4576 311.1380 -49081.7891 -26890.3570 310.8800 -581.1007 -548.8440 310969.4800 28.9071 29.0618 PRESSURE: 49678500 107.532 155.117 -238.779 155.117 9.17652 -6.18649 -238.779 -6.18649 -310.042 GPRESSURE: 49678500 -20.311 111.863 -176.627 152.053 108.486 120.592 -139.618 -72.7449 -224.894 PRESSAVG: 49678500 18.6463 0.312537 -32.8595 0.312537 17.4093 -69.0956 -32.8595 -69.0956 -9.52847 GPRESSAVG: 49678500 17.8668 1.86895 -32.3982 1.14084 17.8046 -68.0468 -32.0728 -68.6312 -11.3572 TIMING: 49678500 CPU: 76112.2, 0.0088198/step Wall: 76112.2, 0.0088198/step, 0.787657 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49678500 1882.8808 10385.0925 6860.1396 76.8501 -67473.6397 -867.3754 0.0000 0.0000 21997.6864 -27138.3657 310.8604 -49136.0521 -26965.0218 310.8822 -64.4443 -45.5731 310841.8862 8.8424 8.1047 LDB: ============= START OF LOAD BALANCING ============== 76117.7 LDB: ============== END OF LOAD BALANCING =============== 76117.7 LDB: =============== DONE WITH MIGRATION ================ 76117.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76118 LDB: Largest compute 280 load 0.040356 is 13.4% of average load 0.300074 LDB: Average compute 0.011364 is 3.8% of average load 0.300074 LDB: TIME 76118 LOAD: AVG 0.300074 MAX 0.323051 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76118 LOAD: AVG 0.300074 MAX 0.323051 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76118 LOAD: AVG 0.300074 MAX 0.317244 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76118 LDB: =============== DONE WITH MIGRATION ================ 76118 Info: useSync: 1 useProxySync: 0 PRESSURE: 49679000 272.392 20.4401 -118.89 20.4401 219.854 399 -118.89 399 294.661 GPRESSURE: 49679000 293.58 -132.284 -173.049 -0.383078 350.126 444.767 -10.9286 339.833 184.405 PRESSAVG: 49679000 35.8552 17.3232 -3.51167 17.3232 -21.7827 0.240175 -3.51167 0.240175 -11.7452 GPRESSAVG: 49679000 36.256 15.181 -2.83453 16.4755 -22.9122 1.75118 -3.22555 -0.555203 -11.2318 TIMING: 49679000 CPU: 76116.6, 0.00888679/step Wall: 76116.6, 0.00888679/step, 0.792406 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49679000 1857.4389 10317.3291 6862.6770 92.4444 -67901.1403 -521.4310 0.0000 0.0000 21895.8547 -27396.8273 309.4214 -49292.6820 -27227.1091 309.7494 262.3024 276.0370 310275.8910 0.7757 0.7040 PRESSURE: 49679500 -17.4325 205.405 -259.571 205.405 613.036 65.4576 -259.571 65.4576 238.754 GPRESSURE: 49679500 -22.9418 197.553 -457.508 242.056 713.205 254.025 -264.744 28.8666 158.514 PRESSAVG: 49679500 -8.78373 8.65849 22.0348 8.65849 -3.46763 27.224 22.0348 27.224 24.0768 GPRESSAVG: 49679500 -9.95444 11.6811 22.6772 8.5135 -2.84742 27.9368 22.0238 28.3254 23.4458 TIMING: 49679500 CPU: 76121.1, 0.00884372/step Wall: 76121.1, 0.00884372/step, 0.787336 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49679500 1797.1257 10378.3632 6837.1208 82.3390 -67685.6129 -556.9809 0.0000 0.0000 21871.2497 -27276.3954 309.0737 -49147.6451 -27093.2467 309.8142 278.1194 282.9256 309582.8843 3.9418 3.5480 PRESSURE: 49680000 511.371 -249.768 -334.657 -249.768 -246.067 312.328 -334.657 312.328 -357.748 GPRESSURE: 49680000 548.638 -109.207 -343.239 -219.775 -250.868 60.8993 -342.959 208.456 -297.011 PRESSAVG: 49680000 42.4783 -35.3852 1.98619 -35.3852 -24.23 28.9056 1.98619 28.9056 10.7078 GPRESSAVG: 49680000 41.3627 -30.7884 0.837454 -35.3644 -24.2364 28.5608 2.6819 27.6935 11.5614 TIMING: 49680000 CPU: 76125.5, 0.00883831/step Wall: 76125.5, 0.00883831/step, 0.785628 hours remaining, 3769.664062 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: 49680000 1861.1236 10345.9380 6857.6268 85.5274 -67790.7587 -517.7537 0.0000 0.0000 22140.5099 -27017.7868 312.8787 -49158.2967 -26839.0755 310.7708 -30.8146 0.2530 311579.0416 9.6520 9.5626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49680000 WRITING COORDINATES TO DCD FILE AT STEP 49680000 WRITING COORDINATES TO RESTART FILE AT STEP 49680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49680500 559.273 125.048 -89.6175 125.048 -447.201 -214.578 -89.6175 -214.578 15.7863 GPRESSURE: 49680500 493.336 261.839 -105.093 -149.797 -232.26 -19.1208 151.197 -152.771 -63.3131 PRESSAVG: 49680500 28.058 -16.3077 -46.9611 -16.3077 -10.9162 -79.5501 -46.9611 -79.5501 26.5406 GPRESSAVG: 49680500 26.6033 -17.6575 -46.1717 -14.1323 -11.6986 -77.5771 -45.3098 -79.5253 26.546 TIMING: 49680500 CPU: 76129.9, 0.00883423/step Wall: 76129.9, 0.00883423/step, 0.784038 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49680500 1903.2278 10413.3516 6879.3556 82.1356 -67862.2623 -456.9524 0.0000 0.0000 21846.9593 -27194.1848 308.7304 -49041.1441 -27025.4245 310.5210 42.6195 65.9212 311384.4615 14.5608 13.8169 LDB: ============= START OF LOAD BALANCING ============== 76131.8 LDB: ============== END OF LOAD BALANCING =============== 76131.8 LDB: =============== DONE WITH MIGRATION ================ 76131.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76132.2 LDB: Largest compute 280 load 0.043534 is 14.5% of average load 0.299652 LDB: Average compute 0.011347 is 3.8% of average load 0.299652 LDB: TIME 76132.2 LOAD: AVG 0.299652 MAX 0.331259 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76132.2 LOAD: AVG 0.299652 MAX 0.331259 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76132.2 LOAD: AVG 0.299652 MAX 0.317448 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76132.2 LDB: =============== DONE WITH MIGRATION ================ 76132.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49681000 -247.965 205.318 106.257 205.318 -122.167 -115.619 106.257 -115.619 -276.889 GPRESSURE: 49681000 -256.913 402.62 70.9921 117.62 -77.646 -12.6274 100.171 -271 -319.256 PRESSAVG: 49681000 -2.11583 54.6237 37.3648 54.6237 22.5906 -34.6674 37.3648 -34.6674 3.93394 GPRESSAVG: 49681000 -1.30719 56.1367 39.734 54.1853 22.6525 -34.5655 36.1137 -33.837 2.83343 TIMING: 49681000 CPU: 76134.3, 0.00884912/step Wall: 76134.3, 0.00884912/step, 0.784131 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49681000 1848.0955 10282.1433 6844.9058 77.9851 -67629.5273 -796.9180 0.0000 0.0000 21978.5538 -27394.7618 310.5900 -49373.3156 -27221.4856 310.4439 -215.6736 -217.9384 309873.8471 8.1362 8.0596 PRESSURE: 49681500 50.4937 -6.22728 -139.583 -6.22728 27.8686 96.5541 -139.583 96.5541 -115.466 GPRESSURE: 49681500 277.832 185.494 -160.73 -265.941 -105.406 210.041 -129.784 160.923 -97.6184 PRESSAVG: 49681500 40.5334 16.6415 46.3726 16.6415 -30.6431 -5.51871 46.3726 -5.51871 31.3511 GPRESSAVG: 49681500 39.3894 16.1089 44.8696 16.8631 -32.5343 -4.51577 46.2925 -5.73729 30.2824 TIMING: 49681500 CPU: 76138.8, 0.00890054/step Wall: 76138.8, 0.00890054/step, 0.78745 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49681500 1880.4702 10372.6022 6896.1759 80.7555 -67595.9360 -674.5161 0.0000 0.0000 21994.5138 -27045.9346 310.8156 -49040.4484 -26883.2524 310.3066 -12.3680 24.9359 310435.7271 13.7472 12.3792 PRESSURE: 49682000 150.795 -244.581 50.4345 -244.581 10.3972 -131.345 50.4345 -131.345 886.662 GPRESSURE: 49682000 214.53 -256.577 -14.9078 -474.051 -31.8746 -224.659 41.3433 -21.3342 967.086 PRESSAVG: 49682000 -10.4784 17.356 13.6178 17.356 44.7523 47.5553 13.6178 47.5553 26.0424 GPRESSAVG: 49682000 -11.1343 15.4426 14.1429 17.8857 44.5205 45.411 13.3456 48.496 25.8972 TIMING: 49682000 CPU: 76143.2, 0.00885997/step Wall: 76143.2, 0.00885997/step, 0.78263 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49682000 1841.3437 10510.5141 6823.3451 79.8534 -67877.8740 -550.8490 0.0000 0.0000 21889.7033 -27283.9634 309.3345 -49173.6667 -27114.0735 310.9716 349.2848 383.2474 311051.9938 20.1055 19.7611 LDB: ============= START OF LOAD BALANCING ============== 76146 LDB: ============== END OF LOAD BALANCING =============== 76146 LDB: =============== DONE WITH MIGRATION ================ 76146 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76146.4 LDB: Largest compute 280 load 0.040387 is 13.5% of average load 0.300162 LDB: Average compute 0.011358 is 3.8% of average load 0.300162 LDB: TIME 76146.4 LOAD: AVG 0.300162 MAX 0.321486 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76146.4 LOAD: AVG 0.300162 MAX 0.321486 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76146.4 LOAD: AVG 0.300162 MAX 0.317471 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76146.4 LDB: =============== DONE WITH MIGRATION ================ 76146.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49682500 -680.587 111.744 -27.3287 111.744 -119.312 -195.645 -27.3287 -195.645 -72.2753 GPRESSURE: 49682500 -692.854 146.335 -190.338 -4.86169 -45.6705 -288.245 -32.611 -189.656 -86.3504 PRESSAVG: 49682500 -54.3132 65.3835 -15.3215 65.3835 65.9614 -51.6688 -15.3215 -51.6688 6.31329 GPRESSAVG: 49682500 -56.6946 65.3602 -16.3545 64.8597 67.5492 -51.2433 -16.3031 -54.6038 6.10783 TIMING: 49682500 CPU: 76147.6, 0.00885431/step Wall: 76147.6, 0.00885431/step, 0.780901 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49682500 1863.2913 10291.6158 6881.5406 83.3013 -67874.8438 -495.6919 0.0000 0.0000 22140.4995 -27110.2872 312.8786 -49250.7867 -26933.5646 310.6043 -290.7247 -274.9584 311315.7557 5.9872 5.6541 PRESSURE: 49683000 -708.579 126.291 114.686 126.291 -258.391 226.728 114.686 226.728 -217.214 GPRESSURE: 49683000 -620.612 169.752 186.486 -14.381 -330.912 311.255 145.005 18.9957 -284.268 PRESSAVG: 49683000 -33.5435 22.7278 -32.4863 22.7278 29.723 12.576 -32.4863 12.576 2.73255 GPRESSAVG: 49683000 -33.3001 19.4684 -32.2902 24.1694 30.2633 13.5877 -33.0944 13.4172 3.7047 TIMING: 49683000 CPU: 76152, 0.00879784/step Wall: 76152, 0.00879784/step, 0.774699 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49683000 1878.1883 10362.7028 6890.4036 83.3800 -67783.8780 -517.3617 0.0000 0.0000 21913.5021 -27173.0628 309.6708 -49086.5649 -26993.6666 310.4658 -394.7278 -411.9310 311504.7407 -0.3626 0.2226 PRESSURE: 49683500 177.662 -221.429 169.124 -221.429 39.5667 -135.086 169.124 -135.086 -433.468 GPRESSURE: 49683500 258.738 -126.273 89.3978 -270.851 42.0407 -158.428 180.604 106.719 -521.799 PRESSAVG: 49683500 7.36842 -39.7023 27.8038 -39.7023 -13.2733 -9.80004 27.8038 -9.80004 13.3502 GPRESSAVG: 49683500 6.27146 -38.2254 27.9007 -39.0463 -11.0316 -10.7701 27.8739 -10.1811 12.9561 TIMING: 49683500 CPU: 76156.5, 0.00885694/step Wall: 76156.5, 0.00885694/step, 0.778673 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49683500 1929.8973 10328.4153 6880.3159 84.0159 -67589.0806 -757.9616 0.0000 0.0000 21818.0200 -27306.3778 308.3215 -49124.3978 -27142.9134 310.1421 -72.0795 -73.6734 311847.7334 2.4818 2.7320 LDB: ============= START OF LOAD BALANCING ============== 76160.2 LDB: ============== END OF LOAD BALANCING =============== 76160.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76160.2 LDB: ============= START OF LOAD BALANCING ============== 76160.5 LDB: Largest compute 280 load 0.043420 is 14.5% of average load 0.299714 LDB: Average compute 0.011327 is 3.8% of average load 0.299714 LDB: TIME 76160.5 LOAD: AVG 0.299714 MAX 0.324249 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76160.5 LOAD: AVG 0.299714 MAX 0.324249 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76160.5 LOAD: AVG 0.299714 MAX 0.316596 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76160.5 LDB: =============== DONE WITH MIGRATION ================ 76160.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49684000 168.392 277.802 126.07 277.802 -196.619 171.414 126.07 171.414 -262.527 GPRESSURE: 49684000 296.594 324.766 41.6344 105.597 -218.499 183.425 223.948 70.1514 -248.195 PRESSAVG: 49684000 28.4406 19.5229 -35.419 19.5229 -64.1862 11.1474 -35.419 11.1474 0.333624 GPRESSAVG: 49684000 29.779 21.2757 -32.8606 16.3469 -61.981 10.4978 -35.2474 8.33408 -0.821667 TIMING: 49684000 CPU: 76160.9, 0.00888772/step Wall: 76160.9, 0.00888772/step, 0.780144 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49684000 1860.2328 10221.7803 6870.1911 83.4992 -67821.0810 -633.8837 0.0000 0.0000 21933.6503 -27485.6110 309.9555 -49419.2612 -27324.9028 309.0576 -96.9178 -56.7003 311488.8362 -11.8040 -11.0079 PRESSURE: 49684500 -528.612 354.991 69.0184 354.991 -339.683 -91.3552 69.0184 -91.3552 65.9945 GPRESSURE: 49684500 -541.768 338.308 -19.8695 501.561 -345.739 -318.669 80.8207 -106.929 109.925 PRESSAVG: 49684500 -58.699 -19.9394 -45.7097 -19.9394 -45.3894 -33.2368 -45.7097 -33.2368 5.63826 GPRESSAVG: 49684500 -59.1047 -19.9555 -44.3625 -18.913 -46.4514 -32.9356 -46.0133 -35.119 7.26616 TIMING: 49684500 CPU: 76165.3, 0.00883806/step Wall: 76165.3, 0.00883806/step, 0.774558 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49684500 1851.5779 10436.4883 6833.1778 80.6141 -68051.6804 -432.9401 0.0000 0.0000 21911.9027 -27370.8597 309.6482 -49282.7624 -27190.9707 309.0959 -267.4336 -259.1940 311670.9246 -32.8167 -32.7633 PRESSURE: 49685000 -363.901 281.649 292.986 281.649 187.868 -264.889 292.986 -264.889 128.755 GPRESSURE: 49685000 -233.209 196.86 246.536 83.7614 157.457 -178.542 264.013 -64.6518 63.8031 PRESSAVG: 49685000 -38.5068 -18.4869 -5.80107 -18.4869 46.5062 7.8487 -5.80107 7.8487 41.0241 GPRESSAVG: 49685000 -37.0528 -18.5053 -5.25709 -18.2014 46.4364 5.88551 -6.39571 10.7237 40.8828 TIMING: 49685000 CPU: 76169.7, 0.00880798/step Wall: 76169.7, 0.00880798/step, 0.770698 hours remaining, 3769.664062 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: 49685000 1872.8635 10322.5804 6770.1579 77.5835 -67868.0217 -507.0549 0.0000 0.0000 22162.1167 -27169.7746 313.1841 -49331.8914 -26997.2897 309.2575 -15.7593 -3.9829 310439.7172 16.3412 16.7554 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49685000 WRITING COORDINATES TO DCD FILE AT STEP 49685000 WRITING COORDINATES TO RESTART FILE AT STEP 49685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49685000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 76174.3 LDB: ============== END OF LOAD BALANCING =============== 76174.3 LDB: =============== DONE WITH MIGRATION ================ 76174.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76174.7 LDB: Largest compute 280 load 0.044418 is 14.6% of average load 0.303210 LDB: Average compute 0.011326 is 3.7% of average load 0.303210 LDB: TIME 76174.7 LOAD: AVG 0.30321 MAX 0.337368 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76174.7 LOAD: AVG 0.30321 MAX 0.337368 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76174.7 LOAD: AVG 0.30321 MAX 0.320866 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76174.7 LDB: =============== DONE WITH MIGRATION ================ 76174.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49685500 273.655 -128.906 -198.973 -128.906 -116.719 -251.059 -198.973 -251.059 -260.398 GPRESSURE: 49685500 246.423 75.1139 -139.389 -84.4029 -107.487 -98.7975 -155.496 -261.578 -178.504 PRESSAVG: 49685500 -7.8056 -22.3048 -92.8897 -22.3048 -0.746775 9.01743 -92.8897 9.01743 -12.9501 GPRESSAVG: 49685500 -6.10934 -21.1858 -93.5055 -23.5392 -2.53779 10.6826 -93.3161 6.90831 -12.9573 TIMING: 49685500 CPU: 76174.2, 0.00903133/step Wall: 76174.2, 0.00903134/step, 0.788988 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49685500 1839.2799 10361.6582 6858.3942 82.0041 -67744.3706 -582.4529 0.0000 0.0000 21816.8547 -27368.6324 308.3050 -49185.4872 -27200.5763 309.6396 -34.4875 -13.1892 311240.1781 -7.1675 -7.2015 PRESSURE: 49686000 62.532 -199.42 209.804 -199.42 662.601 -63.0409 209.804 -63.0409 -298.115 GPRESSURE: 49686000 30.9148 12.4676 113.401 -434.871 655.505 -113.404 201.55 -100.445 -207.819 PRESSAVG: 49686000 -7.70107 7.76797 -40.1704 7.76797 8.69869 -33.6222 -40.1704 -33.6222 -13.2012 GPRESSAVG: 49686000 -7.37887 6.68631 -39.6306 6.96761 9.84868 -35.046 -42.508 -33.3854 -14.2036 TIMING: 49686000 CPU: 76178.8, 0.00906865/step Wall: 76178.8, 0.00906865/step, 0.790988 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49686000 1783.1597 10411.1002 6859.6325 78.5325 -67983.9741 -357.3630 0.0000 0.0000 22087.6519 -27121.2603 312.1318 -49208.9123 -26944.9290 309.9732 142.3392 159.5337 311990.9869 -4.0679 -3.9113 PRESSURE: 49686500 1196.93 66.0786 -5.83592 66.0786 784.367 -15.5756 -5.83592 -15.5756 67.3451 GPRESSURE: 49686500 1271.8 112.667 16.5704 9.46032 738.265 -18.2603 13.4374 -66.4838 95.734 PRESSAVG: 49686500 -74.2906 1.78527 -37.7999 1.78527 37.4662 -18.33 -37.7999 -18.33 -0.290389 GPRESSAVG: 49686500 -73.4472 -0.830108 -37.7902 2.50209 38.3717 -19.743 -36.6492 -17.6307 -1.73937 TIMING: 49686500 CPU: 76183.3, 0.00907313/step Wall: 76183.3, 0.00907313/step, 0.790118 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49686500 1836.1079 10349.7019 6866.0930 76.4656 -67993.4315 -411.2822 0.0000 0.0000 22278.2401 -26998.1053 314.8251 -49276.3454 -26828.3565 312.1198 682.8807 701.9338 310966.0031 -12.3716 -12.2716 LDB: ============= START OF LOAD BALANCING ============== 76188.9 LDB: ============== END OF LOAD BALANCING =============== 76188.9 LDB: =============== DONE WITH MIGRATION ================ 76188.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76189.2 LDB: Largest compute 280 load 0.039802 is 13.2% of average load 0.301608 LDB: Average compute 0.011356 is 3.8% of average load 0.301608 LDB: TIME 76189.2 LOAD: AVG 0.301608 MAX 0.330141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76189.2 LOAD: AVG 0.301608 MAX 0.330141 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76189.2 LOAD: AVG 0.301608 MAX 0.319351 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76189.2 LDB: =============== DONE WITH MIGRATION ================ 76189.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49687000 -168.22 109.922 -346.156 109.922 -172.433 -324.89 -346.156 -324.89 346.401 GPRESSURE: 49687000 -220.58 93.787 -195.494 193.4 -40.3909 -248.754 -379.562 -305.818 332.528 PRESSAVG: 49687000 -32.151 23.551 -42.7418 23.551 28.662 -9.11974 -42.7418 -9.11974 25.4066 GPRESSAVG: 49687000 -32.5429 24.4057 -43.5132 22.8679 30.407 -9.29558 -45.1954 -8.66243 24.3134 TIMING: 49687000 CPU: 76187.8, 0.00905528/step Wall: 76187.8, 0.00905528/step, 0.787306 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49687000 1813.7487 10293.4892 6909.1160 85.4780 -67464.0233 -650.2032 0.0000 0.0000 21869.4770 -27142.9176 309.0486 -49012.3946 -26975.4974 310.3568 1.9158 23.8523 311023.5445 7.3058 7.3925 PRESSURE: 49687500 568.17 -77.4844 480.528 -77.4844 742.761 503.204 480.528 503.204 -113.928 GPRESSURE: 49687500 653.371 149.571 422.248 -119.304 652.756 431.981 434.558 493.587 -45.7165 PRESSAVG: 49687500 16.4812 42.6805 -63.9376 42.6805 31.7117 -31.3384 -63.9376 -31.3384 1.90557 GPRESSAVG: 49687500 16.2571 43.02 -66.5712 42.8482 31.1734 -33.9424 -64.457 -32.8838 1.04462 TIMING: 49687500 CPU: 76192.3, 0.00894624/step Wall: 76192.3, 0.00894624/step, 0.776583 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49687500 1798.4687 10233.3787 6808.2504 88.9525 -67978.9151 -577.7995 0.0000 0.0000 21925.8550 -27701.8094 309.8453 -49627.6644 -27528.7386 310.1491 399.0008 420.1371 309939.2968 16.6995 16.1584 PRESSURE: 49688000 1027.97 442.137 272.841 442.137 207.404 71.1592 272.841 71.1592 922.456 GPRESSURE: 49688000 1194.19 195.054 239.708 569.668 269.4 -16.4621 236.739 144.739 734.796 PRESSAVG: 49688000 -49.0528 29.6628 23.1371 29.6628 -14.7882 3.21898 23.1371 3.21898 12.2612 GPRESSAVG: 49688000 -49.2446 30.1148 22.2356 27.0785 -16.4438 3.17263 23.2694 2.95188 10.2384 TIMING: 49688000 CPU: 76196.8, 0.00900658/step Wall: 76196.8, 0.00900659/step, 0.780571 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49688000 1867.7806 10240.3154 6822.8030 76.9746 -67990.6346 -322.3782 0.0000 0.0000 22122.8814 -27182.2578 312.6296 -49305.1392 -27010.2389 308.1902 719.2753 732.7940 310616.5040 -17.1933 -18.4833 PRESSURE: 49688500 463.34 270.903 125.724 270.903 601.366 8.06759 125.724 8.06759 332.215 GPRESSURE: 49688500 484.957 223.777 46.3529 217.977 495.123 -5.2562 286.655 -79.6415 424.984 PRESSAVG: 49688500 -2.9512 -10.6799 -30.7074 -10.6799 33.9675 -15.1134 -30.7074 -15.1134 -9.69212 GPRESSAVG: 49688500 -4.58676 -11.8153 -29.9163 -10.3148 32.8577 -12.4634 -31.1515 -15.7911 -9.5916 TIMING: 49688500 CPU: 76201.3, 0.00902266/step Wall: 76201.3, 0.00902266/step, 0.780711 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49688500 1858.4687 10279.3230 6808.0783 69.8106 -68076.5915 -415.4424 0.0000 0.0000 21984.2603 -27492.0930 310.6707 -49476.3533 -27310.6382 309.6291 465.6405 468.3547 311016.3586 7.1080 6.2265 LDB: ============= START OF LOAD BALANCING ============== 76203.3 LDB: ============== END OF LOAD BALANCING =============== 76203.3 LDB: =============== DONE WITH MIGRATION ================ 76203.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76203.6 LDB: Largest compute 2458 load 0.039039 is 12.9% of average load 0.302206 LDB: Average compute 0.011342 is 3.8% of average load 0.302206 LDB: TIME 76203.6 LOAD: AVG 0.302206 MAX 0.329673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76203.6 LOAD: AVG 0.302206 MAX 0.329673 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76203.6 LOAD: AVG 0.302206 MAX 0.318852 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76203.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76203.6 PRESSURE: 49689000 -236.748 123.517 -318.894 123.517 456.74 47.2484 -318.894 47.2484 689.524 GPRESSURE: 49689000 -72.1919 -13.1141 -263.614 134.052 496.303 25.7623 -182.509 87.1922 470.796 PRESSAVG: 49689000 34.9869 -14.3595 -55.0773 -14.3595 -17.462 33.0858 -55.0773 33.0858 -17.7823 GPRESSAVG: 49689000 34.2618 -13.4093 -57.8157 -13.961 -15.8697 34.3248 -57.7809 34.0405 -18.0229 TIMING: 49689000 CPU: 76205.9, 0.00906905/step Wall: 76205.9, 0.00906905/step, 0.783465 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49689000 1891.1516 10352.1908 6912.6942 72.1507 -68022.3185 -509.0076 0.0000 0.0000 21731.0930 -27572.0457 307.0930 -49303.1387 -27413.4127 308.1341 303.1720 298.3025 311592.6921 -0.0858 0.1231 PRESSURE: 49689500 189.647 291.208 -455.957 291.208 181.795 -85.8275 -455.957 -85.8275 -71.8011 GPRESSURE: 49689500 167.169 101.836 -481.946 207.856 345.426 -96.6279 -201.021 -212.285 -197.943 PRESSAVG: 49689500 -56.1254 58.3982 19.2482 58.3982 37.4812 -6.48782 19.2482 -6.48782 4.78076 GPRESSAVG: 49689500 -55.5283 57.713 21.0577 57.7634 36.3342 -7.0885 17.9826 -6.18687 3.9602 TIMING: 49689500 CPU: 76210.4, 0.00903127/step Wall: 76210.4, 0.00903127/step, 0.778947 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49689500 1860.5314 10312.4684 6858.1295 82.8495 -67629.0281 -860.2350 0.0000 0.0000 21757.3916 -27617.8927 307.4647 -49375.2843 -27444.1640 308.4743 99.8802 104.8839 310455.8914 -4.6212 -5.0780 PRESSURE: 49690000 -327.775 306.017 -325.15 306.017 238.721 -496.792 -325.15 -496.792 260.275 GPRESSURE: 49690000 -428.33 171.984 -163.685 349.719 327.212 -387.849 -304.292 -532.569 295.613 PRESSAVG: 49690000 -0.164339 65.034 -14.3481 65.034 -26.4002 10.0815 -14.3481 10.0815 3.81343 GPRESSAVG: 49690000 -1.82179 63.1659 -16.3388 63.8086 -26.286 9.0099 -15.2439 6.37679 4.09322 TIMING: 49690000 CPU: 76214.9, 0.00900472/step Wall: 76214.9, 0.00900472/step, 0.775407 hours remaining, 3769.664062 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: 49690000 1885.8535 10348.3158 6832.5805 76.4390 -67952.3105 -641.4791 0.0000 0.0000 21867.7484 -27582.8525 309.0242 -49450.6009 -27405.6214 308.2938 57.0733 64.8317 311288.9083 -7.5837 -8.0049 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49690000 WRITING COORDINATES TO DCD FILE AT STEP 49690000 WRITING COORDINATES TO RESTART FILE AT STEP 49690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49690000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 76217.7 LDB: ============== END OF LOAD BALANCING =============== 76217.7 LDB: =============== DONE WITH MIGRATION ================ 76217.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76218.1 LDB: Largest compute 280 load 0.039674 is 13.2% of average load 0.301568 LDB: Average compute 0.011311 is 3.8% of average load 0.301568 LDB: TIME 76218.1 LOAD: AVG 0.301568 MAX 0.327279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76218.1 LOAD: AVG 0.301568 MAX 0.327279 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76218.1 LOAD: AVG 0.301568 MAX 0.319514 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76218.1 LDB: =============== DONE WITH MIGRATION ================ 76218.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49690500 101.901 -241.199 145.761 -241.199 247.42 53.0368 145.761 53.0368 150.486 GPRESSURE: 49690500 96.9479 -187.508 172.891 -307.062 381.923 73.923 226.266 -2.88305 81.5441 PRESSAVG: 49690500 -62.6197 67.4504 -9.25727 67.4504 -46.8289 -32.8165 -9.25727 -32.8165 -18.3723 GPRESSAVG: 49690500 -62.5785 69.1867 -10.4829 66.0701 -47.0251 -33.2988 -11.3751 -30.7706 -16.4071 TIMING: 49690500 CPU: 76219.4, 0.00900591/step Wall: 76219.4, 0.00900591/step, 0.774258 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49690500 1876.3554 10193.7011 6833.9732 82.9929 -67779.1955 -421.1616 0.0000 0.0000 21847.6239 -27365.7107 308.7398 -49213.3345 -27192.1778 309.2577 166.6025 186.8050 312631.4446 -42.6070 -42.0035 PRESSURE: 49691000 -88.4863 -117.684 399.948 -117.684 287.602 -70.7687 399.948 -70.7687 285.687 GPRESSURE: 49691000 -153.112 -262.56 472.996 -25.3137 447.588 -48.3033 341.13 -16.3493 221.679 PRESSAVG: 49691000 -23.845 48.1547 -46.8095 48.1547 6.97933 -31.9275 -46.8095 -31.9275 0.426239 GPRESSAVG: 49691000 -23.6804 47.1301 -48.5668 48.6084 8.07115 -30.0757 -43.8308 -35.1311 0.562292 TIMING: 49691000 CPU: 76223.9, 0.00902808/step Wall: 76223.9, 0.00902808/step, 0.77491 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49691000 1876.0928 10172.9926 6827.3753 77.2946 -67818.4983 -592.6298 0.0000 0.0000 22045.9376 -27411.4351 311.5423 -49457.3728 -27242.8752 309.4209 161.6010 172.0517 310419.8221 -5.4798 -5.0157 PRESSURE: 49691500 -217.231 -258.553 -192.892 -258.553 620.91 78.0799 -192.892 78.0799 484.333 GPRESSURE: 49691500 -86.57 -231.805 -12.7515 -183.18 520.41 -28.1356 -249.116 -51.4442 487.487 PRESSAVG: 49691500 -21.8275 34.9084 2.95396 34.9084 63.2869 -35.278 2.95396 -35.278 8.0133 GPRESSAVG: 49691500 -24.7586 37.3768 4.06258 32.4372 61.5753 -36.7484 1.20364 -34.8877 8.58175 TIMING: 49691500 CPU: 76228.4, 0.00908554/step Wall: 76228.4, 0.00908554/step, 0.77858 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49691500 1887.7887 10254.1265 6826.1436 79.9665 -67703.1162 -690.7579 0.0000 0.0000 22002.3930 -27343.4558 310.9269 -49345.8488 -27167.5661 309.1150 296.0040 307.1091 310908.9544 16.4909 15.1328 LDB: ============= START OF LOAD BALANCING ============== 76232.2 LDB: ============== END OF LOAD BALANCING =============== 76232.2 LDB: =============== DONE WITH MIGRATION ================ 76232.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76232.5 LDB: Largest compute 280 load 0.041334 is 13.7% of average load 0.301954 LDB: Average compute 0.011353 is 3.8% of average load 0.301954 LDB: TIME 76232.5 LOAD: AVG 0.301954 MAX 0.321589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76232.5 LOAD: AVG 0.301954 MAX 0.321589 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76232.5 LOAD: AVG 0.301954 MAX 0.31995 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76232.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76232.6 PRESSURE: 49692000 16.257 65.9707 -375.937 65.9707 -258.636 263.696 -375.937 263.696 219.45 GPRESSURE: 49692000 94.9135 -36.2022 -227.233 26.095 -170.391 257.768 -363.597 128.065 124.109 PRESSAVG: 49692000 -0.142382 -27.3091 -28.0572 -27.3091 4.97987 -69.4944 -28.0572 -69.4944 -0.00216542 GPRESSAVG: 49692000 0.0801144 -28.4984 -28.3351 -27.6113 5.78546 -68.8064 -28.1869 -66.9375 -0.763175 TIMING: 49692000 CPU: 76233, 0.00906008/step Wall: 76233, 0.00906008/step, 0.775141 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49692000 1883.8630 10327.3361 6844.1318 96.3585 -67691.0220 -684.8965 0.0000 0.0000 22035.0092 -27189.2199 311.3878 -49224.2291 -27012.2224 310.1503 -7.6431 16.2105 309685.8463 1.6118 1.7008 PRESSURE: 49692500 353.305 232.77 104.352 232.77 -230.45 -136.032 104.352 -136.032 123.026 GPRESSURE: 49692500 382.411 124.598 -25.0837 128.041 -65.8854 -50.8196 124.048 -54.557 6.91869 PRESSAVG: 49692500 -9.96383 58.3627 -75.1487 58.3627 -18.635 11.9577 -75.1487 11.9577 14.3142 GPRESSAVG: 49692500 -10.5828 58.1834 -77.3677 58.7136 -19.9417 12.5063 -74.2382 13.2055 13.2682 TIMING: 49692500 CPU: 76237.5, 0.00904744/step Wall: 76237.5, 0.00904744/step, 0.772802 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49692500 1824.2971 10423.5450 6914.9154 87.4603 -67861.0472 -582.9346 0.0000 0.0000 21980.8701 -27212.8937 310.6228 -49193.7638 -27028.4701 310.4225 81.9600 107.8149 310209.2057 -4.7615 -5.7521 PRESSURE: 49693000 22.9253 340.5 295.864 340.5 -272.511 -491.537 295.864 -491.537 288.611 GPRESSURE: 49693000 147.767 331.05 432.177 159.068 -383.01 -486.645 152.199 -219.561 165.189 PRESSAVG: 49693000 -66.7881 44.6906 -42.5916 44.6906 94.1763 0.131908 -42.5916 0.131908 18.1622 GPRESSAVG: 49693000 -64.9332 46.6727 -41.7022 43.3138 94.338 -0.98411 -43.4778 0.611566 18.0559 TIMING: 49693000 CPU: 76242, 0.00898401/step Wall: 76242, 0.00898401/step, 0.766136 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49693000 1869.1497 10361.0195 6867.8605 79.0610 -67587.3650 -731.3955 0.0000 0.0000 21988.6256 -27153.0442 310.7324 -49141.6698 -26979.4661 311.3817 13.0082 -23.3516 312758.8162 15.1834 15.8202 LDB: ============= START OF LOAD BALANCING ============== 76246.6 LDB: ============== END OF LOAD BALANCING =============== 76246.6 LDB: =============== DONE WITH MIGRATION ================ 76246.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76247 LDB: Largest compute 280 load 0.045506 is 15.1% of average load 0.302328 LDB: Average compute 0.011344 is 3.8% of average load 0.302328 LDB: TIME 76247 LOAD: AVG 0.302328 MAX 0.330931 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76247 LOAD: AVG 0.302328 MAX 0.330931 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76247 LOAD: AVG 0.302328 MAX 0.320388 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76247 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76247 PRESSURE: 49693500 75.7213 262.293 -236.342 262.293 860.552 -12.0568 -236.342 -12.0568 9.51109 GPRESSURE: 49693500 193.972 351.695 -320.752 247.676 816.854 0.861691 -115.855 76.4497 -8.0221 PRESSAVG: 49693500 -17.2884 86.9435 -35.6282 86.9435 17.1777 4.45109 -35.6282 4.45109 12.4513 GPRESSAVG: 49693500 -17.809 87.0837 -35.63 86.8282 18.0054 2.5094 -36.2879 3.29949 13.1552 TIMING: 49693500 CPU: 76246.5, 0.00907567/step Wall: 76246.5, 0.00907567/step, 0.772692 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49693500 1830.6116 10345.0448 6845.0797 95.7491 -67838.3854 -428.9846 0.0000 0.0000 22028.1167 -27122.7680 311.2904 -49150.8847 -26945.0639 311.3398 315.2616 334.2680 310686.6856 4.1135 4.4505 PRESSURE: 49694000 -271.462 84.8117 114.606 84.8117 187.427 12.6177 114.606 12.6177 -138.325 GPRESSURE: 49694000 -143.909 -161.567 -45.2306 51.6719 167.727 -50.205 95.7189 -55.9518 -121.866 PRESSAVG: 49694000 -41.9412 65.5864 2.54205 65.5864 37.6808 -14.5577 2.54205 -14.5577 -28.3912 GPRESSAVG: 49694000 -43.2409 63.7832 -0.750665 65.9114 38.9695 -12.376 3.64929 -15.7798 -27.5145 TIMING: 49694000 CPU: 76251.1, 0.00909203/step Wall: 76251.1, 0.00909203/step, 0.772823 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49694000 1937.4138 10323.7143 6810.0523 85.8803 -67926.4680 -390.1542 0.0000 0.0000 21770.3559 -27389.2057 307.6479 -49159.5616 -27220.1392 310.3264 -74.1201 -32.6828 311299.5097 -10.8839 -10.5953 PRESSURE: 49694500 -400.91 234.801 -348.552 234.801 439.458 -335.114 -348.552 -335.114 608.974 GPRESSURE: 49694500 -365.611 201.105 -225.24 185.965 510.075 -423.334 -203.914 -285.192 565.766 PRESSAVG: 49694500 -90.6492 72.6212 -53.6399 72.6212 43.2461 -7.50362 -53.6399 -7.50362 0.844706 GPRESSAVG: 49694500 -91.0692 72.479 -52.0703 71.242 41.8766 -9.32172 -55.0627 -6.85658 1.12223 TIMING: 49694500 CPU: 76255.6, 0.00905113/step Wall: 76255.6, 0.00905113/step, 0.768089 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49694500 1874.6956 10373.1158 6869.5431 85.0366 -67580.7422 -734.3449 0.0000 0.0000 21931.2343 -27181.4618 309.9213 -49112.6961 -27013.3640 309.7612 215.8406 236.7434 311315.7270 -15.5195 -16.0235 LDB: ============= START OF LOAD BALANCING ============== 76261.2 LDB: ============== END OF LOAD BALANCING =============== 76261.2 LDB: =============== DONE WITH MIGRATION ================ 76261.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76261.5 LDB: Largest compute 280 load 0.041259 is 13.6% of average load 0.303307 LDB: Average compute 0.011350 is 3.7% of average load 0.303307 LDB: TIME 76261.5 LOAD: AVG 0.303307 MAX 0.331607 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76261.5 LOAD: AVG 0.303307 MAX 0.331607 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76261.5 LOAD: AVG 0.303307 MAX 0.320009 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76261.6 LDB: =============== DONE WITH MIGRATION ================ 76261.6 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49695000 WRITING COORDINATES TO RESTART FILE AT STEP 49695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49695000 -235.901 -113.456 205.185 -113.456 336.354 396.477 205.185 396.477 -599.024 GPRESSURE: 49695000 -223.408 -115.869 162.065 22.2506 299.614 482.047 29.0731 198.51 -458.328 PRESSAVG: 49695000 -92.5008 -11.1985 -14.4602 -11.1985 85.5562 -4.21421 -14.4602 -4.21421 -15.8269 GPRESSAVG: 49695000 -93.8294 -13.9965 -14.3106 -13.2601 85.1952 -5.15762 -12.85 -2.08281 -13.8799 TIMING: 49695000 CPU: 76260.2, 0.00914743/step Wall: 76260.2, 0.00914743/step, 0.77499 hours remaining, 3769.664062 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: 49695000 1875.5791 10392.7857 6872.0255 80.6615 -67922.1151 -607.1687 0.0000 0.0000 21952.1496 -27356.0825 310.2169 -49308.2321 -27193.7051 310.3693 -166.1904 -127.3741 310690.9848 -7.5905 -7.5047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49695000 PRESSURE: 49695500 330.558 -157.824 388.806 -157.824 400.04 -183.195 388.806 -183.195 -365.707 GPRESSURE: 49695500 380.55 -12.8993 200.546 -67.7693 314.58 -224.48 270.673 -137.439 -234.692 PRESSAVG: 49695500 -29.8406 30.2675 -28.2379 30.2675 81.9017 -8.04994 -28.2379 -8.04994 -9.30554 GPRESSAVG: 49695500 -29.0372 33.3283 -27.4994 29.2638 81.1525 -7.53104 -27.8517 -7.18519 -10.3286 TIMING: 49695500 CPU: 76264.7, 0.00911323/step Wall: 76264.7, 0.00911323/step, 0.770827 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49695500 1846.9942 10375.8721 6896.1897 85.0746 -67881.9112 -564.7805 0.0000 0.0000 21990.3673 -27252.1938 310.7570 -49242.5611 -27077.7591 310.4288 121.6305 153.4795 311482.4073 14.2518 13.9289 PRESSURE: 49696000 320.239 29.4706 391.441 29.4706 81.5373 -42.9193 391.441 -42.9193 357.458 GPRESSURE: 49696000 277.634 -92.6048 381.985 124.678 178.82 -8.95658 311.099 50.1731 382.111 PRESSAVG: 49696000 -22.3695 25.5313 33.7712 25.5313 37.6445 4.761 33.7712 4.761 -23.807 GPRESSAVG: 49696000 -22.0053 26.881 33.6418 27.0783 36.3804 4.99991 33.2809 3.79845 -24.5635 TIMING: 49696000 CPU: 76269.2, 0.00903934/step Wall: 76269.2, 0.00903934/step, 0.763322 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49696000 1898.4116 10333.4462 6899.4170 86.8488 -68349.4513 -310.9995 0.0000 0.0000 21854.2164 -27588.1108 308.8330 -49442.3272 -27409.4160 309.8275 253.0779 279.5217 309647.4547 -2.8440 -3.3961 PRESSURE: 49696500 -168.113 -185.645 -43.4388 -185.645 -367.81 264.362 -43.4388 264.362 104.543 GPRESSURE: 49696500 -162.514 -193.855 -26.4965 -156.049 -268.061 182.057 124.415 166.114 22.0197 PRESSAVG: 49696500 19.6318 -16.1792 -14.0366 -16.1792 23.71 33.0253 -14.0366 33.0253 8.62017 GPRESSAVG: 49696500 19.2199 -16.968 -12.1989 -18.4113 23.9002 34.1105 -14.2095 34.788 7.8604 TIMING: 49696500 CPU: 76273.8, 0.00906797/step Wall: 76273.8, 0.00906797/step, 0.764481 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49696500 1876.1223 10440.7989 6846.2815 74.3208 -67933.4006 -585.8973 0.0000 0.0000 21773.4625 -27508.3119 307.6918 -49281.7745 -27335.4359 308.9124 -143.7933 -136.1852 309647.3479 17.3207 16.9935 LDB: ============= START OF LOAD BALANCING ============== 76275.7 LDB: ============== END OF LOAD BALANCING =============== 76275.7 LDB: =============== DONE WITH MIGRATION ================ 76275.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76276.1 LDB: Largest compute 280 load 0.042345 is 14.0% of average load 0.301936 LDB: Average compute 0.011363 is 3.8% of average load 0.301936 LDB: TIME 76276.1 LOAD: AVG 0.301936 MAX 0.326921 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76276.1 LOAD: AVG 0.301936 MAX 0.326921 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76276.1 LOAD: AVG 0.301936 MAX 0.319825 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76276.1 LDB: =============== DONE WITH MIGRATION ================ 76276.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49697000 -330.849 123.424 88.3616 123.424 -783.196 -192.739 88.3616 -192.739 -558.729 GPRESSURE: 49697000 -380.261 90.8753 121.315 -70.9872 -795.723 -136.096 207.295 -270.045 -442.685 PRESSAVG: 49697000 -7.42201 9.27543 -0.486008 9.27543 -15.0011 -51.4119 -0.486008 -51.4119 -30.4573 GPRESSAVG: 49697000 -7.19066 9.02657 -1.56123 10.0056 -15.6234 -51.79 -0.833511 -51.9541 -30.2483 TIMING: 49697000 CPU: 76278.3, 0.00908582/step Wall: 76278.3, 0.00908582/step, 0.764723 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49697000 1881.3456 10318.9681 6838.4538 72.6377 -67743.0458 -707.9934 0.0000 0.0000 21810.8284 -27528.8056 308.2198 -49339.6340 -27355.2025 309.5907 -557.5913 -539.5565 311669.9518 -17.6268 -17.6874 PRESSURE: 49697500 75.0891 276.34 -129.592 276.34 -252.805 -57.5948 -129.592 -57.5948 882.579 GPRESSURE: 49697500 19.1272 284.069 -79.5963 144.099 -150.663 -8.8279 -35.7601 20.3188 825.532 PRESSAVG: 49697500 -61.2905 79.1245 51.3781 79.1245 14.5011 8.03111 51.3781 8.03111 27.4912 GPRESSAVG: 49697500 -60.9944 79.7941 49.7372 79.2653 13.0766 8.46373 50.9226 8.51337 26.7557 TIMING: 49697500 CPU: 76282.9, 0.00909645/step Wall: 76282.9, 0.00909645/step, 0.764355 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49697500 1870.5441 10305.3904 6929.4552 77.8190 -68030.3035 -554.1448 0.0000 0.0000 21944.5304 -27456.7091 310.1092 -49401.2395 -27293.6397 309.0776 234.9544 231.3321 310189.8366 -6.4327 -7.0541 PRESSURE: 49698000 298.074 415.455 211.919 415.455 561.965 -152.579 211.919 -152.579 -37.3689 GPRESSURE: 49698000 405.529 396.334 118.68 237.165 696.604 -155.677 296.971 -69.4733 -171.64 PRESSAVG: 49698000 0.525511 88.2972 69.9208 88.2972 39.4601 -37.6589 69.9208 -37.6589 33.1341 GPRESSAVG: 49698000 2.14508 86.5481 69.4078 89.5553 39.552 -39.3941 71.3981 -36.9626 34.9645 TIMING: 49698000 CPU: 76287.4, 0.00904703/step Wall: 76287.4, 0.00904704/step, 0.758946 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49698000 1782.3522 10296.8273 6835.8896 75.1737 -67830.2561 -578.6612 0.0000 0.0000 21873.9133 -27544.7613 309.1113 -49418.6746 -27373.3039 308.9709 274.2234 310.1645 310488.7296 24.3732 25.5539 LDB: ============= START OF LOAD BALANCING ============== 76290.2 LDB: ============== END OF LOAD BALANCING =============== 76290.2 LDB: =============== DONE WITH MIGRATION ================ 76290.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76290.6 LDB: Largest compute 280 load 0.045667 is 15.1% of average load 0.302631 LDB: Average compute 0.011348 is 3.7% of average load 0.302631 LDB: TIME 76290.6 LOAD: AVG 0.302631 MAX 0.326724 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76290.6 LOAD: AVG 0.302631 MAX 0.326724 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76290.6 LOAD: AVG 0.302631 MAX 0.320287 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76290.6 LDB: =============== DONE WITH MIGRATION ================ 76290.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49698500 585.316 234.642 -95.1699 234.642 425.391 -140.516 -95.1699 -140.516 153.017 GPRESSURE: 49698500 641.035 151.389 -53.9381 251.656 419.381 -120.427 -175.216 -129.484 165.029 PRESSAVG: 49698500 -22.7205 78.4426 86.8705 78.4426 31.6286 -22.3581 86.8705 -22.3581 6.33523 GPRESSAVG: 49698500 -22.448 78.2842 88.8009 81.1133 32.5434 -21.9273 86.7861 -22.826 6.02538 TIMING: 49698500 CPU: 76292, 0.00913079/step Wall: 76292, 0.00913079/step, 0.764703 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49698500 1909.1618 10318.4498 6934.0484 85.1358 -68025.1336 -550.1757 0.0000 0.0000 22034.0172 -27294.4962 311.3738 -49328.5134 -27125.2341 310.0599 387.9079 408.4818 310659.9350 5.0811 5.3736 PRESSURE: 49699000 -824.327 231.93 -390.094 231.93 -561.355 -85.6547 -390.094 -85.6547 -818.855 GPRESSURE: 49699000 -634.209 151.341 -330.976 335.627 -684.803 -311.977 -379.036 -242.844 -757.821 PRESSAVG: 49699000 17.6282 32.2926 5.97089 32.2926 -11.3955 -46.1738 5.97089 -46.1738 -5.83206 GPRESSAVG: 49699000 18.9509 29.9566 7.59906 30.281 -9.57073 -45.0474 5.47261 -45.9092 -5.49129 TIMING: 49699000 CPU: 76296.5, 0.00904555/step Wall: 76296.5, 0.00904555/step, 0.756308 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49699000 1919.1665 10355.4096 6913.4695 83.2971 -67560.2728 -929.3947 0.0000 0.0000 21898.3076 -27320.0171 309.4560 -49218.3247 -27157.8851 310.3794 -734.8457 -692.2777 310403.0435 0.1336 1.2963 PRESSURE: 49699500 135.626 116.308 14.4114 116.308 146.786 140.515 14.4114 140.515 -635.23 GPRESSURE: 49699500 154.17 141.778 -150.81 11.0895 69.2639 133.032 252.307 -57.6059 -568.946 PRESSAVG: 49699500 -65.7733 1.46679 7.47595 1.46679 32.497 -70.6909 7.47595 -70.6909 4.69561 GPRESSAVG: 49699500 -67.4006 1.96889 5.84432 1.26509 32.3313 -71.4086 6.99969 -71.0774 5.01236 TIMING: 49699500 CPU: 76301, 0.00907188/step Wall: 76301, 0.00907188/step, 0.75725 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49699500 1885.7515 10366.1648 6885.5852 77.8655 -67606.6037 -713.4654 0.0000 0.0000 21890.1140 -27214.5879 309.3403 -49104.7019 -27049.9170 310.2955 -117.6062 -115.1706 311484.9326 -9.5269 -10.0190 LDB: ============= START OF LOAD BALANCING ============== 76304.8 LDB: ============== END OF LOAD BALANCING =============== 76304.8 LDB: =============== DONE WITH MIGRATION ================ 76304.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76305.1 LDB: Largest compute 280 load 0.046238 is 15.3% of average load 0.303177 LDB: Average compute 0.011386 is 3.8% of average load 0.303177 LDB: TIME 76305.1 LOAD: AVG 0.303177 MAX 0.329188 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76305.1 LOAD: AVG 0.303177 MAX 0.329188 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76305.1 LOAD: AVG 0.303177 MAX 0.320652 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76305.2 LDB: =============== DONE WITH MIGRATION ================ 76305.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49700000 WRITING COORDINATES TO RESTART FILE AT STEP 49700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49700000 -80.0648 569.19 126.568 569.19 -97.0969 88.6101 126.568 88.6101 -257.241 GPRESSURE: 49700000 36.4519 617.099 283.839 407.838 33.7659 72.7925 326.86 35.901 -400.631 PRESSAVG: 49700000 12.8658 11.7318 24.0892 11.7318 46.8632 20.7919 24.0892 20.7919 0.790625 GPRESSAVG: 49700000 11.7501 10.846 24.3133 13.4198 46.0701 21.0639 23.3137 20.3227 0.0502239 TIMING: 49700000 CPU: 76305.6, 0.00916086/step Wall: 76305.6, 0.00916086/step, 0.763405 hours remaining, 3769.664062 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: 49700000 1878.9728 10415.4321 6882.2298 77.8165 -67640.1352 -695.7770 0.0000 0.0000 22072.6738 -27008.7872 311.9201 -49081.4610 -26827.3848 311.2947 -144.8008 -110.1376 310181.0216 20.1732 19.2901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49700000 PRESSURE: 49700500 123.618 183.669 -15.2069 183.669 314.572 107.838 -15.2069 107.838 -215.786 GPRESSURE: 49700500 223.743 192.281 46.5027 48.3846 211.769 60.9996 -161.488 52.7541 -209.924 PRESSAVG: 49700500 14.0379 -4.56422 -24.0635 -4.56422 3.19011 -12.0926 -24.0635 -12.0926 35.9656 GPRESSAVG: 49700500 15.3019 -4.57703 -25.3292 -5.84018 3.96217 -13.0262 -22.6084 -12.3603 36.3305 TIMING: 49700500 CPU: 76310.1, 0.00904374/step Wall: 76310.1, 0.00904374/step, 0.752389 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49700500 1852.8702 10360.3302 6860.5470 86.8467 -67717.4064 -704.8933 0.0000 0.0000 22101.1920 -27160.5135 312.3231 -49261.7056 -26988.9910 311.7147 74.1345 75.1961 310863.4370 17.7312 18.5315 PRESSURE: 49701000 -140.672 82.445 -71.8005 82.445 -481.146 -307.73 -71.8005 -307.73 316.473 GPRESSURE: 49701000 -293.324 46.0931 -67.0956 -76.7145 -269.808 -403.186 -149.817 -372.446 298.061 PRESSAVG: 49701000 -40.0346 -1.74244 45.3427 -1.74244 18.4572 -31.1547 45.3427 -31.1547 28.0835 GPRESSAVG: 49701000 -40.3797 -2.35549 49.1851 -2.02738 21.0773 -30.3651 42.6701 -32.9483 26.2249 TIMING: 49701000 CPU: 76314.6, 0.00903579/step Wall: 76314.6, 0.00903579/step, 0.750473 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49701000 1859.7706 10369.1861 6903.5709 76.7340 -67656.1382 -777.9422 0.0000 0.0000 22027.9533 -27196.8654 311.2881 -49224.8188 -27028.5269 310.5272 -101.7817 -88.3568 310322.5490 2.1687 2.3075 LDB: ============= START OF LOAD BALANCING ============== 76319.3 LDB: ============== END OF LOAD BALANCING =============== 76319.3 LDB: =============== DONE WITH MIGRATION ================ 76319.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76319.7 LDB: Largest compute 2534 load 0.039714 is 13.1% of average load 0.302620 LDB: Average compute 0.011366 is 3.8% of average load 0.302620 LDB: TIME 76319.7 LOAD: AVG 0.30262 MAX 0.329567 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76319.7 LOAD: AVG 0.30262 MAX 0.329567 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76319.7 LOAD: AVG 0.30262 MAX 0.320579 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76319.7 LDB: =============== DONE WITH MIGRATION ================ 76319.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49701500 311.531 180.45 36.7747 180.45 -184.586 254.656 36.7747 254.656 -524.537 GPRESSURE: 49701500 131.15 173.283 -131.203 244.553 -63.7919 252.227 119.4 121.685 -427.636 PRESSAVG: 49701500 -25.0103 14.8877 6.63037 14.8877 6.05658 -77.2853 6.63037 -77.2853 16.3108 GPRESSAVG: 49701500 -27.0913 14.3456 4.62924 13.349 4.05163 -76.3436 10.0428 -76.6581 16.3057 TIMING: 49701500 CPU: 76319.2, 0.00908404/step Wall: 76319.2, 0.00908404/step, 0.753219 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49701500 1852.7168 10407.8297 6853.0919 75.3843 -67458.6310 -647.5614 0.0000 0.0000 21688.8679 -27228.3019 306.4963 -48917.1698 -27064.5315 310.5866 -132.5308 -120.0926 311396.0173 -0.8810 -2.2446 PRESSURE: 49702000 -43.1592 -148.694 -237.902 -148.694 235.725 -264.878 -237.902 -264.878 345.517 GPRESSURE: 49702000 -68.9491 88.049 -320.48 -40.1996 378.044 -225.85 -241.327 -252.581 253.152 PRESSAVG: 49702000 -15.2356 10.9413 -31.2482 10.9413 -24.3199 -15.0236 -31.2482 -15.0236 -26.4646 GPRESSAVG: 49702000 -15.4549 11.5934 -32.5297 10.9692 -24.4642 -14.7992 -33.336 -14.2518 -25.7598 TIMING: 49702000 CPU: 76323.7, 0.00904413/step Wall: 76323.7, 0.00904412/step, 0.748652 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49702000 1795.6460 10393.2634 6870.6075 84.1142 -68000.7240 -561.6424 0.0000 0.0000 22069.2673 -27349.4679 311.8720 -49418.7352 -27164.0013 310.0585 179.3607 187.4153 309923.0247 -22.0067 -21.8930 PRESSURE: 49702500 271.222 304.741 170.979 304.741 -251.897 -55.4818 170.979 -55.4818 607.922 GPRESSURE: 49702500 295.54 309.53 197.143 205.788 -345.863 78.783 104.226 -81.2467 692.773 PRESSAVG: 49702500 -44.5026 19.6835 46.752 19.6835 26.6443 11.257 46.752 11.257 -12.1238 GPRESSAVG: 49702500 -46.0083 21.3986 48.1118 17.5405 24.9308 11.6941 48.4395 10.89 -10.6096 TIMING: 49702500 CPU: 76328.2, 0.00909069/step Wall: 76328.2, 0.00909069/step, 0.751244 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49702500 1851.8041 10291.0136 6871.0310 83.2917 -67899.6524 -551.8384 0.0000 0.0000 21969.9402 -27384.4101 310.4683 -49354.3503 -27216.4491 309.2714 209.0824 214.1502 309397.3139 -9.9941 -10.5624 LDB: ============= START OF LOAD BALANCING ============== 76333.8 LDB: ============== END OF LOAD BALANCING =============== 76333.8 LDB: =============== DONE WITH MIGRATION ================ 76333.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76334.2 LDB: Largest compute 280 load 0.041914 is 13.7% of average load 0.305644 LDB: Average compute 0.011384 is 3.7% of average load 0.305644 LDB: TIME 76334.2 LOAD: AVG 0.305644 MAX 0.329773 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76334.2 LOAD: AVG 0.305644 MAX 0.329773 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76334.2 LOAD: AVG 0.305644 MAX 0.323592 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76334.2 LDB: =============== DONE WITH MIGRATION ================ 76334.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49703000 -126.855 -158.582 -6.69673 -158.582 410.693 -402.039 -6.69673 -402.039 -309.445 GPRESSURE: 49703000 -142.515 -251.516 -29.7535 -130.854 374.719 -295.793 101.798 -355.272 -200.7 PRESSAVG: 49703000 -68.1081 19.8938 -36.1893 19.8938 49.4039 -13.8487 -36.1893 -13.8487 -7.38291 GPRESSAVG: 49703000 -68.8428 21.1541 -36.462 20.8362 48.07 -13.2543 -36.022 -13.3971 -6.88213 TIMING: 49703000 CPU: 76332.8, 0.0090977/step Wall: 76332.8, 0.0090977/step, 0.75056 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49703000 1884.5618 10265.7267 6818.9907 96.6967 -67808.9535 -624.1904 0.0000 0.0000 21814.3949 -27552.7731 308.2702 -49367.1680 -27382.3666 309.4132 -8.5356 10.5015 311110.2014 -8.6957 -9.2183 PRESSURE: 49703500 -115.381 -258.866 -140.315 -258.866 -71.0579 -328.331 -140.315 -328.331 -464.312 GPRESSURE: 49703500 -75.3101 -185.115 -191.243 -296.81 -65.8669 -259.032 -184.642 -288.87 -436.768 PRESSAVG: 49703500 -73.3968 -1.33859 -29.9042 -1.33859 27.7478 59.5158 -29.9042 59.5158 24.9153 GPRESSAVG: 49703500 -74.9555 -1.64366 -30.8259 0.235759 25.898 59.5675 -29.6109 59.3677 25.3704 TIMING: 49703500 CPU: 76337.4, 0.00914179/step Wall: 76337.4, 0.0091418/step, 0.752928 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49703500 1861.7087 10366.2381 6852.5016 90.2345 -67802.7800 -542.6916 0.0000 0.0000 21827.6276 -27347.1611 308.4572 -49174.7887 -27191.0347 309.9373 -216.9168 -192.6483 311311.0733 -6.9112 -7.8957 PRESSURE: 49704000 -40.6693 277.936 0.216073 277.936 -42.2295 -171.901 0.216073 -171.901 -276.638 GPRESSURE: 49704000 46.504 331.81 -54.1061 306.295 -186.646 -66.0138 -277.324 5.88794 -210.385 PRESSAVG: 49704000 -28.3945 -28.5815 -3.20217 -28.5815 13.4527 20.061 -3.20217 20.061 -49.9909 GPRESSAVG: 49704000 -26.6372 -27.4471 -1.27891 -30.106 14.5179 18.6876 -2.67059 18.8598 -48.2626 TIMING: 49704000 CPU: 76341.9, 0.00911176/step Wall: 76341.9, 0.00911176/step, 0.749189 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49704000 1832.5911 10286.2370 6885.2584 84.8622 -67692.3424 -704.0841 0.0000 0.0000 22017.4781 -27289.9998 311.1401 -49307.4778 -27122.5715 309.4870 -119.8456 -116.8421 310818.6811 -21.6442 -20.1273 PRESSURE: 49704500 -81.7722 -132.273 346.839 -132.273 353.781 142.549 346.839 142.549 910.967 GPRESSURE: 49704500 142.826 -277.477 346.234 19.3914 342.423 238.228 247.099 -73.3934 764.802 PRESSAVG: 49704500 -116.559 7.23004 26.9985 7.23004 96.8842 -46.2063 26.9985 -46.2063 24.6545 GPRESSAVG: 49704500 -114.677 6.83937 27.2997 7.79847 99.274 -44.8511 28.3423 -44.3525 23.6925 TIMING: 49704500 CPU: 76346.5, 0.00909319/step Wall: 76346.5, 0.00909319/step, 0.746399 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49704500 1872.1140 10299.7419 6867.6316 89.5421 -67631.8324 -722.8267 0.0000 0.0000 21987.6817 -27237.9476 310.7190 -49225.6293 -27063.6658 309.9624 394.3251 416.6836 311088.7926 1.6601 2.7632 LDB: ============= START OF LOAD BALANCING ============== 76348.4 LDB: ============== END OF LOAD BALANCING =============== 76348.4 LDB: =============== DONE WITH MIGRATION ================ 76348.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76348.8 LDB: Largest compute 280 load 0.038353 is 12.7% of average load 0.302432 LDB: Average compute 0.011375 is 3.8% of average load 0.302432 LDB: TIME 76348.8 LOAD: AVG 0.302432 MAX 0.322803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76348.8 LOAD: AVG 0.302432 MAX 0.322803 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76348.8 LOAD: AVG 0.302432 MAX 0.320552 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76348.8 LDB: =============== DONE WITH MIGRATION ================ 76348.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49705000 WRITING COORDINATES TO RESTART FILE AT STEP 49705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49705000 -49.2569 -146.191 -398.28 -146.191 378.967 -106.388 -398.28 -106.388 203.75 GPRESSURE: 49705000 -57.6791 -0.350094 -548.46 -109.398 352.369 11.9909 -119.837 -192.948 339.326 PRESSAVG: 49705000 -45.4314 49.7929 -43.2853 49.7929 73.1653 -3.83094 -43.2853 -3.83094 -8.62786 GPRESSAVG: 49705000 -46.9334 50.1268 -43.8328 50.2776 73.7345 -3.86602 -44.3806 -4.01272 -6.09408 TIMING: 49705000 CPU: 76351, 0.00911983/step Wall: 76351, 0.00911983/step, 0.74732 hours remaining, 3769.664062 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: 49705000 1804.7740 10269.7489 6855.9059 73.3175 -67681.2708 -576.7476 0.0000 0.0000 22226.3793 -27027.8927 314.0922 -49254.2720 -26837.9672 310.8324 177.8199 211.3387 310967.7222 6.3687 6.9023 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49705000 PRESSURE: 49705500 149.158 -316.006 -416.397 -316.006 220.68 233.214 -416.397 233.214 368.748 GPRESSURE: 49705500 223.56 -227.669 -245.361 -150.125 230.475 199.997 -214.168 114.246 302.295 PRESSAVG: 49705500 -73.2568 -3.05956 -24.8772 -3.05956 7.79346 67.5067 -24.8772 67.5067 10.2932 GPRESSAVG: 49705500 -73.1808 -5.19631 -24.5817 -1.47349 9.17876 67.1082 -23.1593 66.7567 9.07562 TIMING: 49705500 CPU: 76355.6, 0.00910363/step Wall: 76355.6, 0.00910363/step, 0.744727 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49705500 1899.6457 10375.2828 6876.5399 89.2944 -67697.1943 -715.0524 0.0000 0.0000 21939.3468 -27232.1370 310.0360 -49171.4838 -27057.7397 311.1960 246.1954 252.1098 311209.4373 -18.3900 -18.3088 PRESSURE: 49706000 -110.111 -32.6476 -332.214 -32.6476 -275.99 523.812 -332.214 523.812 151.992 GPRESSURE: 49706000 -131.997 -223.18 -294.483 83.6315 -290.844 313.144 -130.671 311.319 180.654 PRESSAVG: 49706000 44.3765 40.4996 -32.4291 40.4996 -76.4101 77.3175 -32.4291 77.3175 7.57448 GPRESSAVG: 49706000 43.3162 38.9592 -36.0474 40.8403 -75.83 76.8083 -32.623 79.2787 7.40524 TIMING: 49706000 CPU: 76360.1, 0.00906941/step Wall: 76360.1, 0.00906941/step, 0.740668 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49706000 1850.1469 10300.0870 6772.0683 71.5472 -67641.1843 -727.5350 0.0000 0.0000 22058.0767 -27316.7933 311.7138 -49374.8700 -27132.4311 309.8469 -78.0363 -80.7289 312088.9798 -8.1530 -8.3695 LDB: ============= START OF LOAD BALANCING ============== 76363 LDB: ============== END OF LOAD BALANCING =============== 76363 LDB: =============== DONE WITH MIGRATION ================ 76363 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76363.3 LDB: Largest compute 2477 load 0.040007 is 13.2% of average load 0.302919 LDB: Average compute 0.011334 is 3.7% of average load 0.302919 LDB: TIME 76363.3 LOAD: AVG 0.302919 MAX 0.324528 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76363.3 LOAD: AVG 0.302919 MAX 0.324528 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76363.3 LOAD: AVG 0.302919 MAX 0.32098 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76363.3 LDB: =============== DONE WITH MIGRATION ================ 76363.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49706500 -178.407 -79.0101 -5.39163 -79.0101 6.34767 -42.1054 -5.39163 -42.1054 488.79 GPRESSURE: 49706500 -164.373 -136.387 -28.7323 39.9805 42.0353 -161.932 198.944 -60.0632 513.522 PRESSAVG: 49706500 -28.9128 1.56615 1.22349 1.56615 33.7139 7.6961 1.22349 7.6961 -3.13242 GPRESSAVG: 49706500 -27.6463 3.54745 3.64885 2.85077 30.902 8.81436 -0.0170282 8.34155 -3.8298 TIMING: 49706500 CPU: 76364.7, 0.00909195/step Wall: 76364.7, 0.00909195/step, 0.741246 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49706500 1832.1976 10522.5410 6872.7055 93.2495 -67666.7724 -775.8900 0.0000 0.0000 21844.7299 -27277.2389 308.6989 -49121.9688 -27108.8916 309.2075 105.5769 130.3947 310339.1231 0.5562 -0.1914 PRESSURE: 49707000 183.438 160.735 -399.311 160.735 316.585 28.3465 -399.311 28.3465 156.64 GPRESSURE: 49707000 102.996 138.326 -358.224 71.8974 425.834 -91.13 -487.713 -52.5943 183.941 PRESSAVG: 49707000 -1.08263 37.3766 -53.9668 37.3766 24.8123 0.831936 -53.9668 0.831936 -5.85005 GPRESSAVG: 49707000 -2.0287 36.2196 -54.9429 35.51 25.0724 -0.100641 -52.9265 0.0401372 -4.89002 TIMING: 49707000 CPU: 76369.2, 0.00917647/step Wall: 76369.2, 0.00917647/step, 0.746863 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49707000 1861.0798 10348.6595 6876.2048 87.7874 -68018.4678 -452.3741 0.0000 0.0000 22270.7720 -27026.3385 314.7195 -49297.1105 -26853.9186 310.4742 218.8876 237.5902 310758.7408 5.9599 6.0512 PRESSURE: 49707500 69.9073 -310.616 110.053 -310.616 484.228 46.7801 110.053 46.7801 -110.891 GPRESSURE: 49707500 288.593 -325.831 281.575 -186.348 356.23 22.2077 -11.3534 -178.531 -105.649 PRESSAVG: 49707500 21.2291 16.1474 -20.9677 16.1474 16.7981 -8.61072 -20.9677 -8.61072 8.74629 GPRESSAVG: 49707500 19.9415 16.5642 -18.6214 12.989 15.9879 -6.22852 -22.5627 -9.79717 7.61862 TIMING: 49707500 CPU: 76373.8, 0.00906946/step Wall: 76373.8, 0.00906945/step, 0.736893 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49707500 1822.6094 10271.8678 6906.8795 95.3004 -67641.0083 -495.5149 0.0000 0.0000 21735.8675 -27303.9986 307.1605 -49039.8661 -27133.6477 310.3035 147.7481 179.7248 309911.6148 15.5912 14.5160 LDB: ============= START OF LOAD BALANCING ============== 76377.5 LDB: ============== END OF LOAD BALANCING =============== 76377.5 LDB: =============== DONE WITH MIGRATION ================ 76377.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76377.9 LDB: Largest compute 280 load 0.039670 is 13.1% of average load 0.302817 LDB: Average compute 0.011367 is 3.8% of average load 0.302817 LDB: TIME 76377.9 LOAD: AVG 0.302817 MAX 0.326742 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76377.9 LOAD: AVG 0.302817 MAX 0.326742 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76377.9 LOAD: AVG 0.302817 MAX 0.320441 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76377.9 LDB: =============== DONE WITH MIGRATION ================ 76377.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49708000 247.128 -15.4684 -156.235 -15.4684 480.925 -17.6452 -156.235 -17.6452 158.644 GPRESSURE: 49708000 349.337 77.0714 -262.446 205.655 405.657 -79.8623 -112.639 123.372 182.873 PRESSAVG: 49708000 30.014 9.93337 -83.8429 9.93337 -15.1301 10.8324 -83.8429 10.8324 27.2157 GPRESSAVG: 49708000 29.7063 7.6622 -85.6207 9.20656 -13.5209 11.7633 -82.0007 12.1145 26.0487 TIMING: 49708000 CPU: 76378.3, 0.00912604/step Wall: 76378.3, 0.00912604/step, 0.740223 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49708000 1850.8480 10357.0869 6916.0126 87.2052 -68013.9178 -483.6794 0.0000 0.0000 22042.0251 -27244.4194 311.4870 -49286.4444 -27072.5975 310.0426 295.5659 312.6223 310327.4859 14.0332 14.0780 PRESSURE: 49708500 -151.655 87.3315 -67.3042 87.3315 160.048 -126.422 -67.3042 -126.422 489.324 GPRESSURE: 49708500 -178.723 87.6492 33.7929 -118.368 233.444 -204.527 -29.881 -301.179 477.305 PRESSAVG: 49708500 16.3596 101.631 -68.3061 101.631 -18.5126 69.2536 -68.3061 69.2536 -21.6966 GPRESSAVG: 49708500 16.0706 102.202 -66.3313 100.863 -20.3302 69.7371 -69.1173 67.079 -21.9057 TIMING: 49708500 CPU: 76382.9, 0.00914515/step Wall: 76382.9, 0.00914515/step, 0.740503 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49708500 1899.8295 10299.7478 6915.0313 87.9852 -67697.5192 -669.1846 0.0000 0.0000 21877.2133 -27286.8968 309.1579 -49164.1101 -27121.9404 310.4130 165.9058 177.3419 310657.3176 -7.9499 -8.7218 PRESSURE: 49709000 68.3884 -35.8295 -128.469 -35.8295 314.872 64.8713 -128.469 64.8713 283.256 GPRESSURE: 49709000 106.554 -157.453 -153.392 11.7813 304.657 -33.0961 -15.9557 -32.6462 316.082 PRESSAVG: 49709000 36.5836 84.6953 -11.0122 84.6953 -12.1275 -9.27101 -11.0122 -9.27101 7.36616 GPRESSAVG: 49709000 36.6039 81.6696 -10.1734 86.2127 -11.8839 -9.59047 -11.3486 -7.27591 7.2422 TIMING: 49709000 CPU: 76387.5, 0.00908226/step Wall: 76387.5, 0.00908226/step, 0.734149 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49709000 1855.3303 10442.7724 6908.6064 82.3920 -67747.8158 -563.9456 0.0000 0.0000 21749.4023 -27273.2580 307.3518 -49022.6603 -27105.8134 310.3442 222.1723 242.4312 310375.5926 10.6074 10.6540 LDB: ============= START OF LOAD BALANCING ============== 76392.1 LDB: ============== END OF LOAD BALANCING =============== 76392.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76392.1 LDB: ============= START OF LOAD BALANCING ============== 76392.5 LDB: Largest compute 84 load 0.040710 is 13.5% of average load 0.302093 LDB: Average compute 0.011344 is 3.8% of average load 0.302093 LDB: TIME 76392.5 LOAD: AVG 0.302093 MAX 0.322734 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76392.5 LOAD: AVG 0.302093 MAX 0.322734 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76392.5 LOAD: AVG 0.302093 MAX 0.319514 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76392.5 LDB: =============== DONE WITH MIGRATION ================ 76392.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49709500 266.065 129.53 -188.148 129.53 605.118 162.585 -188.148 162.585 -333.128 GPRESSURE: 49709500 360.208 -76.1565 -102.542 237.484 571.883 134.898 -76.954 251.786 -307.056 PRESSAVG: 49709500 -26.184 72.3606 4.81482 72.3606 35.7571 19.1557 4.81482 19.1557 3.35499 GPRESSAVG: 49709500 -25.4151 76.7268 4.98749 70.6888 36.4295 19.6823 4.02819 19.5545 2.41871 TIMING: 49709500 CPU: 76392, 0.00909127/step Wall: 76392, 0.00909127/step, 0.733615 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49709500 1860.4602 10430.7007 6917.0150 94.5300 -67437.3308 -807.8945 0.0000 0.0000 21710.5531 -27231.9662 306.8028 -48942.5193 -27055.3986 309.5229 179.3514 208.3449 310978.7775 4.3094 4.4777 WRITING COORDINATES TO DCD FILE AT STEP 49710000 WRITING COORDINATES TO RESTART FILE AT STEP 49710000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49710000 -354.639 55.0076 409.068 55.0076 519.525 -56.328 409.068 -56.328 -96.0179 GPRESSURE: 49710000 -286.057 91.1371 422.422 132.234 514.116 -52.3407 237.489 -208.031 -88.6991 PRESSAVG: 49710000 25.2618 9.65568 12.6234 9.65568 -39.0345 34.9612 12.6234 34.9612 -52.7079 GPRESSAVG: 49710000 23.8996 7.83646 13.5544 10.6593 -40.2709 34.0694 11.2659 34.3706 -50.3447 TIMING: 49710000 CPU: 76396.5, 0.00908588/step Wall: 76396.5, 0.00908588/step, 0.731918 hours remaining, 3769.664062 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: 49710000 1847.7383 10438.9157 6915.8684 76.7022 -67783.0951 -648.7672 0.0000 0.0000 22098.2119 -27054.4257 312.2810 -49152.6376 -26882.1792 310.4029 22.9559 46.4535 310648.6728 -22.1602 -22.2387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49710000 WRITING VELOCITIES TO RESTART FILE AT STEP 49710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49710500 -380.7 -105.488 -45.1874 -105.488 -45.1324 -175.5 -45.1874 -175.5 78.9818 GPRESSURE: 49710500 -169.454 -115.291 62.6154 -122.816 -73.4458 -137.085 -230.568 -4.69956 -47.9893 PRESSAVG: 49710500 -56.0585 53.7938 7.04917 53.7938 -16.2712 24.2736 7.04917 24.2736 -0.91834 GPRESSAVG: 49710500 -53.4703 53.8916 7.79324 51.8178 -16.4727 24.811 9.36018 23.9204 -0.553861 TIMING: 49710500 CPU: 76401.2, 0.00927198/step Wall: 76401.2, 0.00927198/step, 0.745622 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49710500 1898.9304 10455.8600 6911.8258 82.5076 -67685.4465 -749.8397 0.0000 0.0000 21878.0736 -27208.0887 309.1701 -49086.1623 -27033.6680 310.6964 -115.6167 -96.9630 311269.8965 -24.4160 -23.4990 LDB: ============= START OF LOAD BALANCING ============== 76406.8 LDB: ============== END OF LOAD BALANCING =============== 76406.8 LDB: =============== DONE WITH MIGRATION ================ 76406.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76407.1 LDB: Largest compute 280 load 0.040794 is 13.5% of average load 0.301800 LDB: Average compute 0.011376 is 3.8% of average load 0.301800 LDB: TIME 76407.1 LOAD: AVG 0.3018 MAX 0.327425 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76407.1 LOAD: AVG 0.3018 MAX 0.327425 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76407.1 LOAD: AVG 0.3018 MAX 0.31943 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76407.1 LDB: =============== DONE WITH MIGRATION ================ 76407.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49711000 10.8127 62.3903 38.5316 62.3903 -401.896 10.8558 38.5316 10.8558 -609.472 GPRESSURE: 49711000 -91.0185 97.4634 218.175 45.748 -373.407 80.9288 -127.985 -105.735 -454.992 PRESSAVG: 49711000 -14.0822 11.2008 12.7109 11.2008 3.39405 -58.5358 12.7109 -58.5358 3.08871 GPRESSAVG: 49711000 -13.6809 12.4203 13.4443 9.98357 2.80854 -59.4523 12.5519 -58.6426 1.08677 TIMING: 49711000 CPU: 76405.7, 0.00912084/step Wall: 76405.7, 0.00912084/step, 0.732201 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49711000 1866.2647 10423.7644 6897.7688 84.6506 -67715.0285 -709.0217 0.0000 0.0000 21774.6621 -27376.9397 307.7087 -49151.6018 -27215.9463 309.4071 -333.5183 -306.4725 310512.5251 -2.5332 -3.2619 PRESSURE: 49711500 -58.423 216.799 7.92055 216.799 139.55 -496.28 7.92055 -496.28 506.82 GPRESSURE: 49711500 -34.199 178.363 227.553 446.359 167.082 -385.691 -150.866 -547.495 460.42 PRESSAVG: 49711500 8.03973 36.3401 -11.1178 36.3401 -40.4909 35.776 -11.1178 35.776 17.3298 GPRESSAVG: 49711500 6.38261 38.0783 -10.3034 38.2732 -39.0333 38.0281 -10.3969 35.2516 17.2033 TIMING: 49711500 CPU: 76410.3, 0.00902752/step Wall: 76410.3, 0.00902752/step, 0.723455 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49711500 1883.2190 10314.5484 6849.0987 93.3397 -67525.1942 -856.8108 0.0000 0.0000 21991.5525 -27250.2466 310.7737 -49241.7991 -27076.1594 309.5911 195.9824 197.7678 310107.5143 -5.0405 -5.1491 PRESSURE: 49712000 356.338 -167.416 200.072 -167.416 -64.0566 -132.56 200.072 -132.56 1049.63 GPRESSURE: 49712000 327.62 -167.374 172.2 -154.754 42.7563 -104.099 174.922 84.1397 997.506 PRESSAVG: 49712000 -60.8821 29.2718 -12.3721 29.2718 31.0054 -35.421 -12.3721 -35.421 2.31299 GPRESSAVG: 49712000 -58.5538 28.74 -13.9988 27.7918 31.5214 -36.3515 -12.6157 -31.8618 0.785705 TIMING: 49712000 CPU: 76414.8, 0.00906078/step Wall: 76414.8, 0.00906078/step, 0.724862 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49712000 1789.5798 10317.4665 6856.9816 96.3697 -67768.7557 -629.1152 0.0000 0.0000 21946.0645 -27391.4089 310.1309 -49337.4734 -27218.2988 308.9915 447.3045 455.9608 310261.4734 -9.1879 -8.7489 PRESSURE: 49712500 -140.614 215.618 197.51 215.618 -177.599 -72.3224 197.51 -72.3224 -182.44 GPRESSURE: 49712500 5.90322 89.4442 360.656 275.58 -187.826 2.07532 144.761 -132.909 -209.001 PRESSAVG: 49712500 -60.566 22.1394 -6.38202 22.1394 85.3317 -28.6629 -6.38202 -28.6629 -13.5939 GPRESSAVG: 49712500 -60.1085 21.9379 -6.42794 24.441 86.5961 -27.2418 -3.45867 -29.7968 -14.4378 TIMING: 49712500 CPU: 76419.3, 0.00905849/step Wall: 76419.3, 0.0090585/step, 0.723422 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49712500 1831.4671 10404.5610 6849.1663 82.3863 -67767.1800 -599.5605 0.0000 0.0000 21980.5142 -27218.6456 310.6177 -49199.1598 -27044.7721 309.7173 -166.8844 -130.3081 309961.1403 3.7239 4.0166 LDB: ============= START OF LOAD BALANCING ============== 76421.3 LDB: ============== END OF LOAD BALANCING =============== 76421.3 LDB: =============== DONE WITH MIGRATION ================ 76421.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76421.6 LDB: Largest compute 280 load 0.040639 is 13.4% of average load 0.304144 LDB: Average compute 0.011380 is 3.7% of average load 0.304144 LDB: TIME 76421.6 LOAD: AVG 0.304144 MAX 0.326242 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76421.6 LOAD: AVG 0.304144 MAX 0.326242 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76421.6 LOAD: AVG 0.304144 MAX 0.32237 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76421.6 LDB: =============== DONE WITH MIGRATION ================ 76421.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49713000 -648.828 275.634 350.804 275.634 164.878 557.39 350.804 557.39 -741.668 GPRESSURE: 49713000 -628.74 417.656 257.645 405.85 31.2716 416.054 313.45 648.643 -595.561 PRESSAVG: 49713000 26.8679 16.2614 62.9763 16.2614 32.9899 -40.5186 62.9763 -40.5186 14.4188 GPRESSAVG: 49713000 26.7827 17.5625 63.4204 18.1794 30.8657 -40.431 61.716 -39.2557 14.8965 TIMING: 49713000 CPU: 76423.8, 0.00906943/step Wall: 76423.8, 0.00906943/step, 0.723035 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49713000 1838.4058 10301.0598 6901.5399 74.9437 -67679.6579 -786.2121 0.0000 0.0000 21885.6666 -27464.2541 309.2774 -49349.9207 -27290.4609 309.6336 -408.5394 -397.6762 309313.5148 24.7589 24.1817 PRESSURE: 49713500 -259.878 -209.492 204.884 -209.492 254.708 169.387 204.884 169.387 22.9586 GPRESSURE: 49713500 -246.006 -246.217 113.572 -233.122 276.38 -96.607 157.303 228.096 55.4439 PRESSAVG: 49713500 -24.033 9.16297 -31.9678 9.16297 54.6101 -30.0101 -31.9678 -30.0101 -0.483483 GPRESSAVG: 49713500 -24.3302 9.40134 -32.5602 11.9577 52.0346 -28.499 -32.4642 -29.3962 -1.31975 TIMING: 49713500 CPU: 76428.4, 0.0090744/step Wall: 76428.4, 0.0090744/step, 0.722171 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49713500 1928.0572 10359.5763 6884.9233 71.3873 -67992.1305 -479.2823 0.0000 0.0000 21648.1289 -27579.3400 305.9206 -49227.4689 -27413.5517 307.5738 5.9296 28.6060 310037.8049 10.0312 8.7949 PRESSURE: 49714000 -109.676 200.24 462.778 200.24 -667.707 -255.532 462.778 -255.532 284.335 GPRESSURE: 49714000 -280.251 296.02 633.31 172.346 -427.172 -124.415 463.487 -239.927 259.883 PRESSAVG: 49714000 -8.98433 64.0204 31.4108 64.0204 8.12125 -42.7336 31.4108 -42.7336 30.5375 GPRESSAVG: 49714000 -8.16488 64.9236 32.4657 66.2407 10.2477 -44.763 31.2104 -42.9968 32.1823 TIMING: 49714000 CPU: 76432.9, 0.00898495/step Wall: 76432.9, 0.00898495/step, 0.713805 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49714000 1858.7383 10381.1962 6870.9100 78.6721 -67656.9273 -713.9010 0.0000 0.0000 21803.5834 -27377.7284 308.1174 -49181.3117 -27215.8546 308.0665 -164.3495 -149.1802 309709.3314 9.8915 11.4217 LDB: ============= START OF LOAD BALANCING ============== 76435.7 LDB: ============== END OF LOAD BALANCING =============== 76435.7 LDB: =============== DONE WITH MIGRATION ================ 76435.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76436.1 LDB: Largest compute 280 load 0.043713 is 14.5% of average load 0.302126 LDB: Average compute 0.011392 is 3.8% of average load 0.302126 LDB: TIME 76436.1 LOAD: AVG 0.302126 MAX 0.327361 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76436.1 LOAD: AVG 0.302126 MAX 0.327361 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76436.1 LOAD: AVG 0.302126 MAX 0.320131 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76436.1 LDB: =============== DONE WITH MIGRATION ================ 76436.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49714500 -62.1694 317.754 296.455 317.754 -98.5756 281.097 296.455 281.097 302.062 GPRESSURE: 49714500 -69.0496 395.606 374.2 327.825 -43.7949 306.292 101.406 60.0835 295.152 PRESSAVG: 49714500 -7.89527 41.0263 -10.1822 41.0263 18.0181 30.5455 -10.1822 30.5455 -27.7225 GPRESSAVG: 49714500 -7.29665 43.5064 -9.26335 37.7748 16.3579 30.148 -10.4862 30.7981 -25.6784 TIMING: 49714500 CPU: 76437.3, 0.00894759/step Wall: 76437.3, 0.00894759/step, 0.709594 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49714500 1857.8298 10339.3023 6895.7626 81.2486 -67809.6046 -551.2980 0.0000 0.0000 21886.2177 -27300.5417 309.2852 -49186.7593 -27131.9153 309.5821 47.1057 60.7693 310625.4966 -5.8666 -5.5391 WRITING COORDINATES TO DCD FILE AT STEP 49715000 WRITING COORDINATES TO RESTART FILE AT STEP 49715000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49715000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49715000 280.609 241.367 59.0031 241.367 -405.341 10.9105 59.0031 10.9105 -126.771 GPRESSURE: 49715000 356.311 72.9696 151.712 240.856 -329.33 -54.2011 51.5158 59.4487 -236.19 PRESSAVG: 49715000 24.298 92.9825 -65.6261 92.9825 7.72766 4.39986 -65.6261 4.39986 -6.71416 GPRESSAVG: 49715000 22.9335 91.8841 -65.4848 93.436 7.56573 6.07192 -64.4179 3.54632 -7.45564 TIMING: 49715000 CPU: 76441.9, 0.0090896/step Wall: 76441.9, 0.0090896/step, 0.719593 hours remaining, 3769.664062 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: 49715000 1845.1789 10324.1402 6879.7186 82.9435 -67614.4952 -706.3257 0.0000 0.0000 21869.1832 -27319.6566 309.0445 -49188.8398 -27147.7326 308.8736 -83.8342 -69.7364 311393.0028 8.4372 7.6812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49715000 PRESSURE: 49715500 588.938 -100.68 58.6771 -100.68 8.68518 -398.472 58.6771 -398.472 636.823 GPRESSURE: 49715500 562.493 -133.681 40.817 -119.035 86.809 -173.469 90.3769 -315.674 667.627 PRESSAVG: 49715500 9.51468 53.1542 5.12427 53.1542 -53.6265 -34.873 5.12427 -34.873 -6.91182 GPRESSAVG: 49715500 9.24259 51.8668 4.27813 53.7762 -56.759 -34.1449 6.0828 -36.6372 -6.5327 TIMING: 49715500 CPU: 76446.3, 0.00886129/step Wall: 76446.3, 0.00886129/step, 0.700288 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49715500 1819.6649 10323.7494 6863.7683 85.5881 -67841.2876 -540.9578 0.0000 0.0000 21958.4447 -27331.0300 310.3059 -49289.4747 -27168.6505 309.5407 411.4819 438.9761 310772.0961 -17.0079 -18.0164 LDB: ============= START OF LOAD BALANCING ============== 76450 LDB: ============== END OF LOAD BALANCING =============== 76450 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76450 LDB: ============= START OF LOAD BALANCING ============== 76450.4 LDB: Largest compute 280 load 0.044411 is 14.8% of average load 0.299594 LDB: Average compute 0.011338 is 3.8% of average load 0.299594 LDB: TIME 76450.4 LOAD: AVG 0.299594 MAX 0.320062 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76450.4 LOAD: AVG 0.299594 MAX 0.320062 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76450.4 LOAD: AVG 0.299594 MAX 0.317288 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76450.4 LDB: =============== DONE WITH MIGRATION ================ 76450.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49716000 656.549 -128.251 -248.982 -128.251 430.5 124.534 -248.982 124.534 979.713 GPRESSURE: 49716000 648.99 -131.445 -244.21 -72.8791 488.493 292.289 -53.4276 -44.2802 986.698 PRESSAVG: 49716000 5.84372 54.8488 -29.9947 54.8488 19.2967 19.512 -29.9947 19.512 -25.7229 GPRESSAVG: 49716000 6.79806 54.9653 -29.3357 55.0957 19.6288 19.241 -28.8251 20.5714 -26.5013 TIMING: 49716000 CPU: 76450.8, 0.008911/step Wall: 76450.8, 0.008911/step, 0.702979 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49716000 1764.6873 10324.2114 6915.8081 83.1786 -67835.4924 -547.3908 0.0000 0.0000 21986.1672 -27308.8305 310.6976 -49294.9978 -27135.5530 309.6334 688.9207 708.0602 310841.6652 -0.1942 -0.0248 PRESSURE: 49716500 -134.053 -64.4784 -67.0172 -64.4784 286.543 -102.826 -67.0172 -102.826 239.491 GPRESSURE: 49716500 -208.088 -167.049 -117.866 -149.539 251.342 -138.011 118.102 -121.406 446.772 PRESSAVG: 49716500 -9.02331 13.0802 -67.7141 13.0802 80.9872 -18.0609 -67.7141 -18.0609 38.6778 GPRESSAVG: 49716500 -9.69009 12.3936 -69.2536 13.0086 82.9965 -19.3409 -68.6403 -17.9186 38.1397 TIMING: 49716500 CPU: 76455.2, 0.00887402/step Wall: 76455.2, 0.00887402/step, 0.698829 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49716500 1877.6367 10386.3503 6894.0195 82.7508 -67708.3151 -518.7191 0.0000 0.0000 22069.1316 -26917.1454 311.8700 -48986.2769 -26740.2696 310.6329 130.6602 163.3420 310292.4068 36.8806 37.1487 PRESSURE: 49717000 220.442 244.696 -138.093 244.696 54.3098 -307.186 -138.093 -307.186 16.0005 GPRESSURE: 49717000 227.393 216.759 -27.8715 189.49 78.7013 -196.326 -180.888 -186.171 -8.42828 PRESSAVG: 49717000 -80.373 -31.067 30.8028 -31.067 58.7857 -56.0075 30.8028 -56.0075 4.25185 GPRESSAVG: 49717000 -79.1804 -30.6944 31.6782 -31.4283 60.293 -56.7586 33.6828 -55.5775 4.7085 TIMING: 49717000 CPU: 76459.6, 0.00884974/step Wall: 76459.6, 0.00884974/step, 0.695688 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49717000 1858.5492 10378.5620 6883.6956 94.8976 -67727.2290 -591.4208 0.0000 0.0000 22004.1784 -27098.7670 310.9522 -49102.9454 -26930.7268 311.3360 96.9175 99.2221 311471.8268 -5.7785 -4.7263 LDB: ============= START OF LOAD BALANCING ============== 76464.3 LDB: ============== END OF LOAD BALANCING =============== 76464.3 LDB: =============== DONE WITH MIGRATION ================ 76464.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76464.6 LDB: Largest compute 2453 load 0.040185 is 13.4% of average load 0.299568 LDB: Average compute 0.011345 is 3.8% of average load 0.299568 LDB: TIME 76464.6 LOAD: AVG 0.299568 MAX 0.322264 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76464.6 LOAD: AVG 0.299568 MAX 0.322264 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76464.6 LOAD: AVG 0.299568 MAX 0.316461 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76464.6 LDB: =============== DONE WITH MIGRATION ================ 76464.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49717500 322.103 39.4603 -196.827 39.4603 453.484 197.122 -196.827 197.122 -90.537 GPRESSURE: 49717500 433.1 237.81 -169.412 58.9024 339.417 173.336 -257.772 119.734 -14.4987 PRESSAVG: 49717500 -1.13292 -1.7748 23.1048 -1.7748 54.2107 -46.8927 23.1048 -46.8927 14.8681 GPRESSAVG: 49717500 -0.365727 -2.57416 22.9946 -3.70696 53.4233 -46.8848 22.3252 -46.2443 15.2129 TIMING: 49717500 CPU: 76464.1, 0.00890215/step Wall: 76464.1, 0.00890215/step, 0.698572 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49717500 1850.2128 10493.0213 6896.3798 84.8773 -67858.0866 -551.3027 0.0000 0.0000 22141.7095 -26943.1887 312.8957 -49084.8981 -26764.2191 310.9589 228.3501 252.6727 310794.7062 22.6486 22.7568 PRESSURE: 49718000 -220.161 194.473 -8.33917 194.473 -39.5908 -236.412 -8.33917 -236.412 -672.96 GPRESSURE: 49718000 -209.901 165.735 161.317 119.359 181.749 -248.145 88.3962 -227.247 -804.233 PRESSAVG: 49718000 1.12174 28.6277 -14.2424 28.6277 -29.0728 31.3802 -14.2424 31.3802 -11.9056 GPRESSAVG: 49718000 2.22297 30.3514 -14.008 29.6377 -28.3482 32.4385 -15.5762 30.538 -13.0799 TIMING: 49718000 CPU: 76468.5, 0.00884938/step Wall: 76468.5, 0.00884938/step, 0.693202 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49718000 1865.7803 10374.1223 6940.4301 87.9126 -67544.1561 -619.5372 0.0000 0.0000 22017.5333 -26877.9148 311.1409 -48895.4481 -26704.4722 312.2575 -310.9040 -277.4615 312292.7591 -13.2856 -13.0684 PRESSURE: 49718500 76.3998 -118.661 50.9341 -118.661 136.184 -99.7859 50.9341 -99.7859 -44.2208 GPRESSURE: 49718500 -137.644 -38.5589 93.6134 -274.497 339.516 -79.6545 -30.6731 -101.616 -8.05364 PRESSAVG: 49718500 8.1697 25.0498 -15.7947 25.0498 -48.9451 35.4232 -15.7947 35.4232 1.72904 GPRESSAVG: 49718500 8.77319 25.0664 -14.9971 24.9362 -49.336 38.188 -16.5945 35.1766 1.74299 TIMING: 49718500 CPU: 76473, 0.00887442/step Wall: 76473, 0.00887442/step, 0.69393 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49718500 1882.0444 10336.5965 6956.7194 93.0292 -67759.5953 -423.0127 0.0000 0.0000 22108.8887 -26805.3298 312.4319 -48914.2185 -26611.4001 312.1975 56.1212 64.6061 310976.9369 -13.0154 -12.9399 LDB: ============= START OF LOAD BALANCING ============== 76478.4 LDB: ============== END OF LOAD BALANCING =============== 76478.4 LDB: =============== DONE WITH MIGRATION ================ 76478.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76478.8 LDB: Largest compute 280 load 0.042100 is 14.0% of average load 0.300956 LDB: Average compute 0.011351 is 3.8% of average load 0.300956 LDB: TIME 76478.8 LOAD: AVG 0.300956 MAX 0.327072 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76478.8 LOAD: AVG 0.300956 MAX 0.327072 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76478.8 LOAD: AVG 0.300956 MAX 0.318743 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76478.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76478.8 PRESSURE: 49719000 48.12 11.9295 244.08 11.9295 195.815 10.7932 244.08 10.7932 -153.675 GPRESSURE: 49719000 -7.30243 -66.2656 196.516 11.0545 195.832 -83.9767 -33.2844 -64.3578 -24.729 PRESSAVG: 49719000 -47.9252 31.9487 -50.3758 31.9487 -7.94286 15.9704 -50.3758 15.9704 -10.7571 GPRESSAVG: 49719000 -47.2756 31.7725 -50.4211 33.2529 -9.34814 16.0298 -50.2624 17.3902 -13.3934 TIMING: 49719000 CPU: 76477.4, 0.00885044/step Wall: 76477.4, 0.00885044/step, 0.690826 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49719000 1845.3068 10426.6846 6898.0607 77.1693 -67664.6215 -742.1399 0.0000 0.0000 22004.9606 -27154.5795 310.9632 -49159.5401 -26979.2378 310.6155 30.0866 54.6002 311534.5544 -22.2084 -23.3391 PRESSURE: 49719500 128.156 -27.0561 272.318 -27.0561 -290.927 -161.247 272.318 -161.247 -296.595 GPRESSURE: 49719500 162.026 -199.847 147.728 -22.0074 -317.334 -231.825 148.327 -257.529 -200.362 PRESSAVG: 49719500 -50.0125 63.9003 -77.4108 63.9003 52.4302 0.055399 -77.4108 0.055399 8.97217 GPRESSAVG: 49719500 -48.8525 64.6118 -78.8978 64.8125 53.167 0.194249 -77.403 -1.13721 10.0408 TIMING: 49719500 CPU: 76481.8, 0.00888259/step Wall: 76481.8, 0.00888259/step, 0.692102 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49719500 1847.9484 10325.7873 6974.0642 86.7768 -67749.4353 -657.9368 0.0000 0.0000 21748.2788 -27424.5166 307.3359 -49172.7954 -27249.1868 309.1578 -153.1219 -118.5567 309683.2168 3.7966 4.7851 WRITING COORDINATES TO DCD FILE AT STEP 49720000 WRITING COORDINATES TO RESTART FILE AT STEP 49720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49720000 -654.809 464.846 220.084 464.846 -255.424 -357.378 220.084 -357.378 -275.184 GPRESSURE: 49720000 -559.701 455.818 230.004 461.271 -273.784 -242.174 263.146 -449.659 -222.9 PRESSAVG: 49720000 -50.0266 27.9124 -14.6476 27.9124 32.1647 35.5282 -14.6476 35.5282 -3.41004 GPRESSAVG: 49720000 -48.7826 29.6868 -14.9262 30.3192 33.2708 35.7644 -16.5702 35.1578 -4.2959 TIMING: 49720000 CPU: 76486.3, 0.00894188/step Wall: 76486.3, 0.00894188/step, 0.695479 hours remaining, 3769.664062 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: 49720000 1861.8963 10480.4295 6953.8935 76.8481 -67743.7112 -539.0878 0.0000 0.0000 22010.6991 -26899.0326 311.0443 -48909.7317 -26738.1762 310.0308 -395.1387 -352.1285 310619.1809 -7.0906 -6.6026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49720000 PRESSURE: 49720500 -256.084 -54.2938 -101.501 -54.2938 -50.1359 -133.797 -101.501 -133.797 810.144 GPRESSURE: 49720500 -186.953 -99.2833 -138.197 30.015 -85.9663 -260.181 -3.87347 -80.7051 740.467 PRESSAVG: 49720500 12.9606 61.0233 8.51368 61.0233 63.4813 -20.4282 8.51368 -20.4282 31.7098 GPRESSAVG: 49720500 13.0237 57.8438 7.55162 62.3367 63.9529 -22.0176 9.98398 -21.6881 30.893 TIMING: 49720500 CPU: 76490.7, 0.00887349/step Wall: 76490.7, 0.00887349/step, 0.688928 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49720500 1842.2844 10435.7224 6937.1481 80.3043 -67796.6313 -603.7704 0.0000 0.0000 21958.3296 -27146.6129 310.3042 -49104.9425 -26969.0165 310.5941 167.9745 155.8493 311221.2643 36.0506 35.9565 LDB: ============= START OF LOAD BALANCING ============== 76492.7 LDB: ============== END OF LOAD BALANCING =============== 76492.7 LDB: =============== DONE WITH MIGRATION ================ 76492.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76493 LDB: Largest compute 280 load 0.040257 is 13.5% of average load 0.299280 LDB: Average compute 0.011326 is 3.8% of average load 0.299280 LDB: TIME 76493 LOAD: AVG 0.29928 MAX 0.318213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76493 LOAD: AVG 0.29928 MAX 0.318213 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76493 LOAD: AVG 0.29928 MAX 0.316903 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76493 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76493 PRESSURE: 49721000 -260.155 314.099 198.056 314.099 72.7719 251.316 198.056 251.316 287.92 GPRESSURE: 49721000 -229.964 386.259 125.595 193.615 18.2923 31.6331 97.4739 237.558 376.915 PRESSAVG: 49721000 -74.981 69.6148 7.86509 69.6148 88.288 7.22859 7.86509 7.22859 -2.17983 GPRESSAVG: 49721000 -72.6386 69.6033 8.13908 70.1403 86.3115 8.49256 8.06756 7.1657 -3.30828 TIMING: 49721000 CPU: 76495.2, 0.00884801/step Wall: 76495.2, 0.00884801/step, 0.685721 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49721000 1882.7895 10368.0415 6917.9785 87.1369 -67968.1065 -526.3596 0.0000 0.0000 22026.2251 -27212.2946 311.2637 -49238.5197 -27034.1122 309.7970 33.5126 55.0812 312168.9231 3.7091 3.4549 PRESSURE: 49721500 -272.445 -47.3759 176.868 -47.3759 157.934 -252.441 176.868 -252.441 -183.733 GPRESSURE: 49721500 -263.774 -54.6423 156.581 -29.259 122.578 -199.288 219.062 -103.128 -75.3235 PRESSAVG: 49721500 -61.4004 53.4698 2.41941 53.4698 85.1686 1.92797 2.41941 1.92797 14.6714 GPRESSAVG: 49721500 -63.4348 53.7502 5.40963 53.8506 85.4545 1.79217 0.845143 2.71089 15.4618 TIMING: 49721500 CPU: 76499.6, 0.00886849/step Wall: 76499.6, 0.00886849/step, 0.686076 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49721500 1868.9093 10354.1923 6948.3979 78.9169 -67516.1440 -634.6641 0.0000 0.0000 22081.3894 -26819.0023 312.0433 -48900.3917 -26652.7515 310.9523 -99.4149 -72.1730 311580.0640 12.8132 12.4938 PRESSURE: 49722000 308.011 288.365 44.6582 288.365 -224.614 -190.004 44.6582 -190.004 -266.006 GPRESSURE: 49722000 381.55 112.427 215.067 -116.869 -167.172 -201.926 64.0168 -40.2369 -295.875 PRESSAVG: 49722000 -47.8636 -9.90489 7.86194 -9.90489 53.3047 56.38 7.86194 56.38 -5.57221 GPRESSAVG: 49722000 -48.2829 -7.97618 8.08675 -12.5458 55.6634 56.5265 7.89147 58.2774 -6.2191 TIMING: 49722000 CPU: 76504, 0.00889645/step Wall: 76504, 0.00889645/step, 0.687004 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49722000 1906.4803 10373.7427 6904.6691 70.6080 -67689.8117 -708.2562 0.0000 0.0000 22126.6605 -27015.9074 312.6830 -49142.5679 -26844.1385 311.3946 -60.8697 -27.1656 311038.6001 -0.0437 0.3871 LDB: ============= START OF LOAD BALANCING ============== 76506.9 LDB: ============== END OF LOAD BALANCING =============== 76506.9 LDB: =============== DONE WITH MIGRATION ================ 76506.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76507.2 LDB: Largest compute 2462 load 0.039682 is 13.2% of average load 0.300425 LDB: Average compute 0.011367 is 3.8% of average load 0.300425 LDB: TIME 76507.2 LOAD: AVG 0.300425 MAX 0.333302 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76507.2 LOAD: AVG 0.300425 MAX 0.333302 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76507.2 LOAD: AVG 0.300425 MAX 0.318254 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76507.2 LDB: =============== DONE WITH MIGRATION ================ 76507.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49722500 14.1534 -244.621 86.0113 -244.621 360.243 -62.3961 86.0113 -62.3961 814.763 GPRESSURE: 49722500 17.4805 -242.451 123.093 -376.337 370.384 25.85 -33.6224 -180.118 817.369 PRESSAVG: 49722500 -47.9022 6.96439 12.7091 6.96439 51.2082 64.0573 12.7091 64.0573 -0.068649 GPRESSAVG: 49722500 -49.9334 5.20468 13.2557 8.00213 50.5014 64.46 13.995 64.088 0.624663 TIMING: 49722500 CPU: 76508.5, 0.00887528/step Wall: 76508.5, 0.00887528/step, 0.684136 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49722500 1823.9055 10324.8403 6887.5387 85.2939 -67983.5519 -397.6388 0.0000 0.0000 22171.3167 -27088.2957 313.3141 -49259.6123 -26905.1224 311.2330 396.3865 401.7444 311277.9280 1.0791 0.3975 PRESSURE: 49723000 -889.288 412.131 499.247 412.131 139.798 -145.154 499.247 -145.154 -912.495 GPRESSURE: 49723000 -753.725 368.587 475.259 464.328 -12.521 -239.227 326.879 -186.353 -789.326 PRESSAVG: 49723000 -88.3373 4.44523 -5.15039 4.44523 50.7436 33.0733 -5.15039 33.0733 -29.6405 GPRESSAVG: 49723000 -88.4591 3.49477 -3.40484 3.63613 52.0679 30.9942 -4.76271 34.085 -28.1383 TIMING: 49723000 CPU: 76512.9, 0.00883562/step Wall: 76512.9, 0.00883562/step, 0.679852 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49723000 1865.9665 10350.1272 6803.5217 77.6642 -67590.7902 -790.9073 0.0000 0.0000 22175.1603 -27109.2575 313.3684 -49284.4178 -26933.0679 310.9912 -553.9949 -518.5241 311119.7042 -22.4114 -21.5098 PRESSURE: 49723500 119.764 -264.788 61.7605 -264.788 -208.636 114.954 61.7605 114.954 -2.58858 GPRESSURE: 49723500 291.551 -389.843 32.5849 -105.965 -361.17 27.8389 74.4187 78.1944 -5.38703 PRESSAVG: 49723500 -90.1773 55.407 57.3107 55.407 107.943 38.0592 57.3107 38.0592 -3.92514 GPRESSAVG: 49723500 -89.4512 57.3641 56.5049 55.4936 106.478 36.9023 57.7514 36.5274 -6.33007 TIMING: 49723500 CPU: 76517.4, 0.00892959/step Wall: 76517.4, 0.00892959/step, 0.685842 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49723500 1818.5861 10502.5649 6843.1726 75.7741 -67865.2005 -503.2962 0.0000 0.0000 21849.3919 -27279.0070 308.7648 -49128.3989 -27107.2357 310.6543 -30.4867 -25.0018 310881.4250 4.6134 3.5655 LDB: ============= START OF LOAD BALANCING ============== 76521.1 LDB: ============== END OF LOAD BALANCING =============== 76521.1 LDB: =============== DONE WITH MIGRATION ================ 76521.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76521.5 LDB: Largest compute 280 load 0.040583 is 13.5% of average load 0.299749 LDB: Average compute 0.011321 is 3.8% of average load 0.299749 LDB: TIME 76521.5 LOAD: AVG 0.299749 MAX 0.328471 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76521.5 LOAD: AVG 0.299749 MAX 0.328471 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76521.5 LOAD: AVG 0.299749 MAX 0.316958 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76521.5 LDB: =============== DONE WITH MIGRATION ================ 76521.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49724000 242.855 64.8407 33.4909 64.8407 631.084 -432.827 33.4909 -432.827 -172.586 GPRESSURE: 49724000 233.433 59.1447 90.41 78.0683 722.908 -394.409 55.0243 -293.208 -178.728 PRESSAVG: 49724000 -54.9883 39.2465 41.3286 39.2465 115.187 -1.47136 41.3286 -1.47136 -33.668 GPRESSAVG: 49724000 -56.1573 40.8752 42.3443 39.8347 114.894 -0.979212 40.2393 -0.578409 -33.7589 TIMING: 49724000 CPU: 76521.9, 0.00899689/step Wall: 76521.9, 0.00899689/step, 0.689761 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49724000 1856.0253 10386.1217 6865.0681 85.0867 -67755.8406 -517.6903 0.0000 0.0000 22101.9166 -26979.3126 312.3333 -49081.2292 -26807.7654 310.9126 233.7844 259.2041 310180.3712 8.8436 8.3261 PRESSURE: 49724500 -306.656 168.697 217.59 168.697 88.4246 384.882 217.59 384.882 -588.352 GPRESSURE: 49724500 -271.83 138.781 75.2 205.003 9.75439 343.638 324.231 573.913 -470.279 PRESSAVG: 49724500 -23.9812 -0.157646 -20.761 -0.157646 13.5258 -2.69034 -20.761 -2.69034 2.21027 GPRESSAVG: 49724500 -24.7643 0.675696 -22.9183 2.69642 14.5318 -1.484 -21.4153 -0.784757 -0.346575 TIMING: 49724500 CPU: 76526.3, 0.00890284/step Wall: 76526.3, 0.00890284/step, 0.681314 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49724500 1897.8136 10376.5022 6861.7933 85.4937 -67949.6321 -372.3386 0.0000 0.0000 22234.2404 -26866.1276 314.2033 -49100.3680 -26690.0361 311.4314 -268.8612 -244.1180 311630.8707 -2.7484 -3.5263 PRESSURE: 49725000 8.76782 222.715 -272.143 222.715 -424.527 30.9469 -272.143 30.9469 -514.946 GPRESSURE: 49725000 -86.048 100.917 -340.183 219.176 -468.595 168.291 -187.408 -97.6123 -365.348 PRESSAVG: 49725000 1.15524 28.3544 39.1624 28.3544 0.728504 22.0203 39.1624 22.0203 27.0101 GPRESSAVG: 49725000 2.66879 27.8542 39.5266 27.6569 -0.52727 20.1481 39.7145 23.3021 25.5616 TIMING: 49725000 CPU: 76530.7, 0.00886979/step Wall: 76530.7, 0.00886979/step, 0.677553 hours remaining, 3769.664062 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: 49725000 1866.5132 10383.8745 6906.7462 76.4781 -67622.9092 -679.7637 0.0000 0.0000 22147.5813 -26921.4796 312.9787 -49069.0610 -26729.9272 311.3275 -310.2353 -306.6638 310801.4531 9.6313 9.2344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49725000 WRITING COORDINATES TO DCD FILE AT STEP 49725000 WRITING COORDINATES TO RESTART FILE AT STEP 49725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49725000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 76535.4 LDB: ============== END OF LOAD BALANCING =============== 76535.4 LDB: =============== DONE WITH MIGRATION ================ 76535.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76535.7 LDB: Largest compute 280 load 0.040713 is 13.6% of average load 0.300232 LDB: Average compute 0.011344 is 3.8% of average load 0.300232 LDB: TIME 76535.7 LOAD: AVG 0.300232 MAX 0.325085 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76535.7 LOAD: AVG 0.300232 MAX 0.325085 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76535.7 LOAD: AVG 0.300232 MAX 0.318194 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76535.7 LDB: =============== DONE WITH MIGRATION ================ 76535.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49725500 -179.858 263.755 43.1542 263.755 -696.174 259.002 43.1542 259.002 129.101 GPRESSURE: 49725500 -165.426 110.154 -97.4497 366.173 -581.123 378.332 17.8546 541.162 25.4951 PRESSAVG: 49725500 -28.5193 15.4044 12.444 15.4044 28.9516 26.0716 12.444 26.0716 -4.69057 GPRESSAVG: 49725500 -26.8608 14.7661 10.7391 15.5615 29.7702 24.9315 14.6773 26.6652 -4.6028 TIMING: 49725500 CPU: 76535.2, 0.00896152/step Wall: 76535.2, 0.00896152/step, 0.683316 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49725500 1858.3580 10561.6307 6870.5101 73.6964 -67538.4991 -683.4302 0.0000 0.0000 21922.4007 -26935.3336 309.7965 -48857.7343 -26767.3145 311.4894 -248.9767 -240.3515 311904.3112 -1.4194 -0.5645 PRESSURE: 49726000 -339.759 -201.368 -299.278 -201.368 12.1165 -29.9544 -299.278 -29.9544 -114.181 GPRESSURE: 49726000 -266.968 -349.782 -423.423 -177.599 -71.5779 -54.0106 -241.057 -294.085 -79.9861 PRESSAVG: 49726000 27.1398 -36.0324 0.583919 -36.0324 24.1367 -2.17435 0.583919 -2.17435 -12.2797 GPRESSAVG: 49726000 27.8569 -35.9492 -1.18918 -38.0862 24.8888 -4.44757 0.225479 -4.49306 -10.8711 TIMING: 49726000 CPU: 76539.7, 0.00890777/step Wall: 76539.7, 0.00890777/step, 0.67798 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49726000 1858.1842 10311.7511 6903.1700 78.0125 -67633.2359 -659.7872 0.0000 0.0000 21975.1876 -27166.7178 310.5425 -49141.9054 -26988.3503 310.3479 -147.2746 -139.5108 310881.0659 12.9989 13.9582 PRESSURE: 49726500 -58.2456 136.466 164.267 136.466 169.593 199.764 164.267 199.764 -450.326 GPRESSURE: 49726500 128.706 539.529 196.182 286.316 -32.8719 305.198 131.44 94.7957 -408.401 PRESSAVG: 49726500 -34.3482 -23.4881 1.16784 -23.4881 1.03876 22.7079 1.16784 22.7079 25.7698 GPRESSAVG: 49726500 -36.2078 -23.165 2.50541 -22.825 -0.116582 23.8184 1.12573 23.1171 24.9183 TIMING: 49726500 CPU: 76544.1, 0.00892847/step Wall: 76544.1, 0.00892847/step, 0.678315 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49726500 1893.8096 10285.8186 6912.5892 82.0183 -67617.7108 -580.2707 0.0000 0.0000 22088.0715 -26935.6742 312.1377 -49023.7457 -26759.6780 310.3152 -112.9930 -104.1892 311253.2788 -2.5132 -3.8020 LDB: ============= START OF LOAD BALANCING ============== 76549.7 LDB: ============== END OF LOAD BALANCING =============== 76549.7 LDB: =============== DONE WITH MIGRATION ================ 76549.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76550.1 LDB: Largest compute 280 load 0.038247 is 12.8% of average load 0.299795 LDB: Average compute 0.011346 is 3.8% of average load 0.299795 LDB: TIME 76550.1 LOAD: AVG 0.299795 MAX 0.3281 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76550.1 LOAD: AVG 0.299795 MAX 0.3281 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76550.1 LOAD: AVG 0.299795 MAX 0.316967 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76550.1 LDB: =============== DONE WITH MIGRATION ================ 76550.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49727000 382.545 186.131 -101.5 186.131 107.97 88.763 -101.5 88.763 -184.36 GPRESSURE: 49727000 337.963 230.642 -284.443 -37.0343 158.276 64.7637 -189.147 140.497 -152.121 PRESSAVG: 49727000 -62.1224 12.9644 8.76362 12.9644 38.9138 80.1654 8.76362 80.1654 15.237 GPRESSAVG: 49727000 -63.5868 11.0089 10.1091 10.5761 37.4881 78.9026 7.50984 81.7392 18.0324 TIMING: 49727000 CPU: 76548.7, 0.00903828/step Wall: 76548.7, 0.00903828/step, 0.685403 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49727000 1908.4662 10426.5904 6856.9662 85.6601 -67534.7947 -617.4742 0.0000 0.0000 21785.5312 -27089.0549 307.8623 -48874.5861 -26922.6442 310.4694 102.0519 114.7062 310854.6555 -2.6572 -2.6888 PRESSURE: 49727500 -584.154 -25.9384 -328.427 -25.9384 -224.31 204.297 -328.427 204.297 -134.208 GPRESSURE: 49727500 -626.54 -132.491 -174.798 -74.8561 -175.962 256.963 -355.814 308.324 -22.535 PRESSAVG: 49727500 -52.505 3.94611 8.7123 3.94611 19.31 -14.0823 8.7123 -14.0823 11.9907 GPRESSAVG: 49727500 -51.1882 5.36581 8.15909 3.72677 19.5475 -14.4194 9.52395 -13.0492 11.2526 TIMING: 49727500 CPU: 76553.1, 0.00891264/step Wall: 76553.1, 0.00891264/step, 0.674637 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49727500 1915.8325 10456.5956 6919.4182 83.8944 -67847.1512 -650.8754 0.0000 0.0000 22127.0732 -26995.2127 312.6888 -49122.2860 -26819.3903 311.0689 -314.2237 -275.0123 311370.0389 -7.0681 -6.7960 PRESSURE: 49728000 -587.195 -9.18953 390.462 -9.18953 -446.545 16.2865 390.462 16.2865 251.04 GPRESSURE: 49728000 -586.105 -25.3053 502.561 -355.745 -326.479 191.122 175.53 57.3535 101.382 PRESSAVG: 49728000 17.313 6.08021 54.3835 6.08021 17.8282 3.34761 54.3835 3.34761 17.481 GPRESSAVG: 49728000 17.6461 5.03996 55.4725 7.55139 16.62 3.40715 54.8067 2.57815 18.9193 TIMING: 49728000 CPU: 76557.5, 0.00883451/step Wall: 76557.5, 0.00883451/step, 0.667496 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49728000 1918.5151 10319.3387 6941.5227 86.9159 -67859.2619 -655.1333 0.0000 0.0000 21946.4036 -27301.6992 310.1357 -49248.1028 -27126.4023 310.4619 -260.9001 -270.4008 312175.9330 17.5407 17.7284 PRESSURE: 49728500 190.426 -300.911 -102.561 -300.911 -221.441 -21.2779 -102.561 -21.2779 264.036 GPRESSURE: 49728500 173.856 -264.664 6.74043 -99.2711 -382.696 -27.9205 -80.4097 -127.79 376.642 PRESSAVG: 49728500 -16.8789 -21.0418 61.0225 -21.0418 39.666 -49.9214 61.0225 -49.9214 -2.63559 GPRESSAVG: 49728500 -17.2282 -18.1992 61.9479 -21.479 40.002 -48.4244 60.9636 -49.9567 -3.95155 TIMING: 49728500 CPU: 76561.9, 0.00879275/step Wall: 76561.9, 0.00879275/step, 0.66312 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49728500 1874.5489 10394.3642 6963.2810 94.3810 -68084.1024 -330.8780 0.0000 0.0000 22093.7839 -26994.6213 312.2184 -49088.4052 -26828.7864 310.2705 77.6741 55.9339 311525.1979 6.7172 6.2741 LDB: ============= START OF LOAD BALANCING ============== 76563.9 LDB: ============== END OF LOAD BALANCING =============== 76563.9 LDB: =============== DONE WITH MIGRATION ================ 76563.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76564.2 LDB: Largest compute 280 load 0.040213 is 13.4% of average load 0.299748 LDB: Average compute 0.011330 is 3.8% of average load 0.299748 LDB: TIME 76564.2 LOAD: AVG 0.299748 MAX 0.326254 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76564.2 LOAD: AVG 0.299748 MAX 0.326254 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76564.2 LOAD: AVG 0.299748 MAX 0.317064 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76564.2 LDB: =============== DONE WITH MIGRATION ================ 76564.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49729000 90.991 354.463 73.2206 354.463 -204.937 456.311 73.2206 456.311 79.2932 GPRESSURE: 49729000 274.441 465.535 216.276 120.966 -227.391 533.737 -13.0952 505.76 4.2403 PRESSAVG: 49729000 16.8402 19.7986 -1.57519 19.7986 -44.486 29.9128 -1.57519 29.9128 16.2294 GPRESSAVG: 49729000 16.6434 21.3634 -0.667915 19.4501 -45.4956 30.2553 -0.354379 30.745 17.4608 TIMING: 49729000 CPU: 76566.3, 0.00882374/step Wall: 76566.3, 0.00882374/step, 0.664231 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49729000 1864.5558 10442.7026 6929.9073 90.5722 -67617.4054 -640.8098 0.0000 0.0000 21861.7178 -27068.7594 308.9390 -48930.4772 -26904.4304 310.7418 -11.5511 17.0966 312273.4386 -3.8055 -3.7971 PRESSURE: 49729500 -279.661 -383.304 -77.2963 -383.304 12.5457 -274.54 -77.2963 -274.54 -55.0186 GPRESSURE: 49729500 -363.091 -281.874 -75.2741 -253.441 74.1087 -185.507 -1.4789 -236.215 21.9744 PRESSAVG: 49729500 7.66059 -21.6575 31.7817 -21.6575 18.824 4.24481 31.7817 4.24481 -4.33208 GPRESSAVG: 49729500 7.13613 -18.9375 30.7052 -18.7752 19.0827 3.71129 34.0783 5.30505 -2.77373 TIMING: 49729500 CPU: 76570.7, 0.00881048/step Wall: 76570.7, 0.00881048/step, 0.662009 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49729500 1840.3049 10245.4013 6920.2992 84.7086 -67753.8778 -582.2035 0.0000 0.0000 22090.3509 -27155.0165 312.1699 -49245.3674 -26972.3254 310.2269 -107.3780 -89.0026 311453.3414 7.3842 7.8150 WRITING COORDINATES TO DCD FILE AT STEP 49730000 WRITING COORDINATES TO RESTART FILE AT STEP 49730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49730000 -1.46108 -163.975 -105.871 -163.975 -204.128 233.866 -105.871 233.866 968.751 GPRESSURE: 49730000 93.6432 -211.411 59.3298 -199.87 -67.937 250.421 -306.788 132.225 811.895 PRESSAVG: 49730000 30.8697 -19.1716 -10.2311 -19.1716 -32.1897 -24.8945 -10.2311 -24.8945 19.9033 GPRESSAVG: 49730000 29.616 -20.6225 -8.25545 -19.4615 -31.2214 -23.9919 -10.2985 -24.5401 17.8894 TIMING: 49730000 CPU: 76575.1, 0.00880167/step Wall: 76575.1, 0.00880167/step, 0.660125 hours remaining, 3769.664062 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: 49730000 1916.4638 10369.1319 6921.3182 86.9914 -67825.8903 -413.6253 0.0000 0.0000 22046.1513 -26899.4590 311.5453 -48945.6103 -26726.8230 310.0838 254.3871 279.2003 312088.1484 6.1944 5.4280 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49730000 LDB: ============= START OF LOAD BALANCING ============== 76578 LDB: ============== END OF LOAD BALANCING =============== 76578 LDB: =============== DONE WITH MIGRATION ================ 76578 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76578.3 LDB: Largest compute 280 load 0.044096 is 14.7% of average load 0.299028 LDB: Average compute 0.011311 is 3.8% of average load 0.299028 LDB: TIME 76578.3 LOAD: AVG 0.299028 MAX 0.324012 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76578.3 LOAD: AVG 0.299028 MAX 0.324012 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76578.3 LOAD: AVG 0.299028 MAX 0.315531 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76578.3 LDB: =============== DONE WITH MIGRATION ================ 76578.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49730500 -71.5045 -58.456 79.6364 -58.456 -692.721 -27.6266 79.6364 -27.6266 -61.4357 GPRESSURE: 49730500 42.8939 -162.415 171.008 -47.5923 -628.873 -109.645 318.442 -37.7348 -202.233 PRESSAVG: 49730500 89.5915 -39.8097 -31.3098 -39.8097 -72.1501 -71.4187 -31.3098 -71.4187 -21.7927 GPRESSAVG: 49730500 90.1472 -40.5926 -32.5319 -39.9501 -72.2064 -71.811 -31.2749 -69.5288 -21.5891 TIMING: 49730500 CPU: 76579.5, 0.00879499/step Wall: 76579.5, 0.00879499/step, 0.658402 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49730500 1863.4732 10278.3817 6942.5965 83.0077 -67795.7449 -495.0149 0.0000 0.0000 22227.7716 -26895.5289 314.1119 -49123.3005 -26724.3222 312.1147 -275.2203 -262.7372 313071.0499 -1.4505 -1.2161 PRESSURE: 49731000 187.719 355.081 158.414 355.081 885.253 -60.5991 158.414 -60.5991 238.163 GPRESSURE: 49731000 270.801 259.187 174.521 191.738 891.081 -163.07 140.854 49.6408 216.584 PRESSAVG: 49731000 -14.4758 0.197134 33.9096 0.197134 -35.5738 22.4627 33.9096 22.4627 22.2931 GPRESSAVG: 49731000 -13.3927 0.942828 34.5314 -0.207381 -33.924 23.6638 35.441 23.6783 21.8772 TIMING: 49731000 CPU: 76583.9, 0.00880644/step Wall: 76583.9, 0.00880644/step, 0.658037 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49731000 1848.2664 10358.6722 6861.7522 93.7853 -68106.3068 -369.4173 0.0000 0.0000 21879.6422 -27433.6060 309.1923 -49313.2482 -27250.9864 310.7722 437.0450 459.4886 309753.7361 -9.2522 -8.4798 PRESSURE: 49731500 176.884 -60.2639 390.986 -60.2639 174.259 22.3388 390.986 22.3388 1044.23 GPRESSURE: 49731500 269.149 -43.6433 352.55 -169.232 336.191 -74.8355 310.249 47.6143 909.486 PRESSAVG: 49731500 62.2619 5.0372 -15.198 5.0372 -33.4618 -2.11908 -15.198 -2.11908 -8.66739 GPRESSAVG: 49731500 62.3403 4.93741 -15.5168 6.05821 -32.0092 -2.0309 -14.5527 -2.84981 -8.63472 TIMING: 49731500 CPU: 76588.4, 0.00880843/step Wall: 76588.4, 0.00880842/step, 0.656962 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49731500 1878.1728 10364.6446 6884.8895 77.1279 -67925.9217 -516.4807 0.0000 0.0000 21783.0257 -27454.5419 307.8269 -49237.5676 -27288.0473 308.6959 465.1253 504.9418 311415.0154 6.7109 7.2321 LDB: ============= START OF LOAD BALANCING ============== 76592.1 LDB: ============== END OF LOAD BALANCING =============== 76592.1 LDB: =============== DONE WITH MIGRATION ================ 76592.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76592.4 LDB: Largest compute 280 load 0.042591 is 14.2% of average load 0.299608 LDB: Average compute 0.011345 is 3.8% of average load 0.299608 LDB: TIME 76592.4 LOAD: AVG 0.299608 MAX 0.32812 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76592.4 LOAD: AVG 0.299608 MAX 0.32812 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76592.4 LOAD: AVG 0.299608 MAX 0.3163 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76592.4 LDB: =============== DONE WITH MIGRATION ================ 76592.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49732000 143.211 -125.173 305.491 -125.173 -349.582 224.466 305.491 224.466 365.583 GPRESSURE: 49732000 152.751 18.1923 298.591 -127.773 -280.158 304.738 286.556 48.8222 303.038 PRESSAVG: 49732000 -17.5519 50.0633 49.207 50.0633 -9.44186 66.4025 49.207 66.4025 19.0172 GPRESSAVG: 49732000 -16.51 52.5849 49.5916 51.3266 -9.35283 64.3074 47.876 66.0445 18.2195 TIMING: 49732000 CPU: 76592.8, 0.00880929/step Wall: 76592.8, 0.00880929/step, 0.655803 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49732000 1884.5190 10218.3345 6948.5217 92.2941 -68022.5893 -452.8151 0.0000 0.0000 21962.3376 -27369.3975 310.3609 -49331.7351 -27207.5566 309.7668 53.0706 58.5435 311527.9536 -2.6588 -2.5478 PRESSURE: 49732500 -506.184 -69.3755 13.6697 -69.3755 283.437 -65.1314 13.6697 -65.1314 133.807 GPRESSURE: 49732500 -538.292 -259.616 -100.323 9.92176 381.464 -358.157 238.071 145.719 124.507 PRESSAVG: 49732500 9.74913 49.9182 6.13681 49.9182 6.61594 28.2165 6.13681 28.2165 2.99864 GPRESSAVG: 49732500 12.1041 50.4218 7.81073 49.826 7.12629 28.424 5.75767 27.1457 2.58883 TIMING: 49732500 CPU: 76597.1, 0.00876278/step Wall: 76597.1, 0.00876278/step, 0.651124 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49732500 1859.9133 10293.7730 6922.0454 80.3880 -67605.7167 -650.8561 0.0000 0.0000 21886.6556 -27213.7975 309.2914 -49100.4531 -27046.4537 309.0404 -29.6466 -10.7738 311621.2992 6.4546 7.2731 PRESSURE: 49733000 -60.9588 346.82 201.905 346.82 -114.334 43.7543 201.905 43.7543 13.465 GPRESSURE: 49733000 -46.4 106.253 155.386 282.289 -191.064 195.911 221.292 29.296 116.248 PRESSAVG: 49733000 45.2527 -11.0408 -0.649899 -11.0408 -43.1522 35.0566 -0.649899 35.0566 2.1173 GPRESSAVG: 49733000 44.6888 -13.3599 -1.01262 -9.19245 -44.104 35.6767 -0.478518 29.8965 1.12252 TIMING: 49733000 CPU: 76601.6, 0.00883366/step Wall: 76601.6, 0.00883366/step, 0.655163 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49733000 1896.1738 10243.2471 6937.4387 80.7158 -67312.4880 -792.2117 0.0000 0.0000 21931.7150 -27015.4094 309.9281 -48947.1245 -26839.9346 309.7924 -53.9426 -40.4053 313657.8298 1.4059 0.5691 LDB: ============= START OF LOAD BALANCING ============== 76606.2 LDB: ============== END OF LOAD BALANCING =============== 76606.2 LDB: =============== DONE WITH MIGRATION ================ 76606.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76606.5 LDB: Largest compute 280 load 0.043859 is 14.6% of average load 0.300512 LDB: Average compute 0.011338 is 3.8% of average load 0.300512 LDB: TIME 76606.5 LOAD: AVG 0.300512 MAX 0.319594 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76606.5 LOAD: AVG 0.300512 MAX 0.319594 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76606.5 LOAD: AVG 0.300512 MAX 0.317903 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76606.5 LDB: =============== DONE WITH MIGRATION ================ 76606.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49733500 152.548 -25.2152 -424.066 -25.2152 310.271 -432.854 -424.066 -432.854 707.466 GPRESSURE: 49733500 116.796 102.974 -510.121 -107.003 366.961 -426.332 -228.664 -299.557 727.544 PRESSAVG: 49733500 -6.35318 46.4357 8.46091 46.4357 73.2485 -60.6619 8.46091 -60.6619 19.4069 GPRESSAVG: 49733500 -6.79713 46.5364 9.35952 46.9466 72.6897 -60.3084 9.44615 -59.2584 19.5968 TIMING: 49733500 CPU: 76606, 0.00886344/step Wall: 76606, 0.00886344/step, 0.656141 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49733500 1871.4309 10332.2700 6885.2460 81.9433 -67711.7655 -588.7563 0.0000 0.0000 22127.1099 -27002.5217 312.6894 -49129.6316 -26833.1511 311.4217 390.0953 403.7670 311384.6910 28.7674 28.4965 PRESSURE: 49734000 -571.742 158.971 492.471 158.971 -205.576 -220.669 492.471 -220.669 -370.185 GPRESSURE: 49734000 -434.7 288.783 486.96 118.91 -354.595 -440.133 518.211 -34.1643 -337.308 PRESSAVG: 49734000 -90.6273 -61.8756 -4.6023 -61.8756 43.868 17.4205 -4.6023 17.4205 -20.8578 GPRESSAVG: 49734000 -89.8618 -60.0942 -3.94883 -64.6475 42.6766 15.3623 -4.72009 17.1819 -21.7128 TIMING: 49734000 CPU: 76610.4, 0.00875207/step Wall: 76610.4, 0.00875207/step, 0.646681 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49734000 1942.3557 10256.4073 6931.6318 87.2429 -67672.0529 -625.9534 0.0000 0.0000 22042.6158 -27037.7528 311.4953 -49080.3685 -26869.6226 311.1552 -382.5010 -375.5345 312552.2940 -22.5391 -22.9660 PRESSURE: 49734500 -284.653 318.731 44.707 318.731 -9.88527 -127.199 44.707 -127.199 -127.412 GPRESSURE: 49734500 -124.608 241.293 148.624 411.502 -166.54 -353.041 169.474 -214.326 -37.8608 PRESSAVG: 49734500 -1.07466 9.13542 61.2971 9.13542 -37.4537 -49.5664 61.2971 -49.5664 8.54531 GPRESSAVG: 49734500 -0.228466 8.22702 59.5936 7.48249 -37.8844 -50.1665 59.7588 -49.555 6.89859 TIMING: 49734500 CPU: 76614.8, 0.00880761/step Wall: 76614.8, 0.00880761/step, 0.649561 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49734500 1803.4444 10234.1250 6893.9103 91.6629 -67542.0094 -701.8521 0.0000 0.0000 21939.3920 -27281.3268 310.0366 -49220.7188 -27097.8943 310.5365 -140.6501 -109.6697 313039.8828 -9.9944 -10.4047 LDB: ============= START OF LOAD BALANCING ============== 76620.3 LDB: ============== END OF LOAD BALANCING =============== 76620.3 LDB: =============== DONE WITH MIGRATION ================ 76620.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76620.6 LDB: Largest compute 280 load 0.041083 is 13.7% of average load 0.298924 LDB: Average compute 0.011302 is 3.8% of average load 0.298924 LDB: TIME 76620.6 LOAD: AVG 0.298924 MAX 0.325962 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76620.7 LOAD: AVG 0.298924 MAX 0.325962 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76620.7 LOAD: AVG 0.298924 MAX 0.316419 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76620.7 LDB: =============== DONE WITH MIGRATION ================ 76620.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49735000 WRITING COORDINATES TO RESTART FILE AT STEP 49735000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49735000 427.481 5.52207 337.521 5.52207 701.396 -285.802 337.521 -285.802 568.692 GPRESSURE: 49735000 433.797 245.372 296.366 148.911 714.266 -289.834 412.948 -432.19 638.345 PRESSAVG: 49735000 17.7845 33.7763 47.7839 33.7763 -34.5298 -19.6971 47.7839 -19.6971 20.4941 GPRESSAVG: 49735000 18.2371 33.237 49.7106 35.019 -35.844 -18.1015 48.8509 -18.9693 21.2919 TIMING: 49735000 CPU: 76619.3, 0.00898193/step Wall: 76619.3, 0.00898193/step, 0.66117 hours remaining, 3769.664062 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: 49735000 1858.7675 10556.0558 6906.7681 89.1313 -67946.5240 -337.7877 0.0000 0.0000 21696.9309 -27176.6583 306.6103 -48873.5891 -27006.9615 309.8541 565.8565 595.4693 312421.0942 1.2496 1.2283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49735000 WRITING VELOCITIES TO RESTART FILE AT STEP 49735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49735500 -620.098 125.616 26.8112 125.616 -115.685 187.256 26.8112 187.256 -364.001 GPRESSURE: 49735500 -466.771 38.3624 69.4276 154.682 -201.334 205.447 -20.314 263.363 -346.947 PRESSAVG: 49735500 54.5311 14.8355 12.3991 14.8355 -42.0189 34.8775 12.3991 34.8775 -9.43439 GPRESSAVG: 49735500 55.6398 15.4851 10.5597 16.7161 -41.5758 34.8546 13.6143 34.3551 -11.5964 TIMING: 49735500 CPU: 76623.7, 0.00884553/step Wall: 76623.7, 0.00884553/step, 0.649901 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49735500 1858.3474 10252.9834 6851.1727 88.0263 -67678.6531 -601.1266 0.0000 0.0000 22108.1427 -27121.1071 312.4213 -49229.2498 -26934.1735 310.7659 -366.5950 -338.3504 312315.5076 1.0259 0.8225 PRESSURE: 49736000 -99.928 -72.7185 0.61358 -72.7185 -206.549 209.324 0.61358 209.324 -382.403 GPRESSURE: 49736000 90.2052 126.084 73.7331 -112.734 -276.766 131.043 25.2536 261.497 -499.283 PRESSAVG: 49736000 81.2057 70.7069 2.89473 70.7069 -100.051 21.0771 2.89473 21.0771 30.6237 GPRESSAVG: 49736000 81.5034 71.2915 3.59377 67.9125 -100.848 19.456 1.08393 21.9997 31.2053 TIMING: 49736000 CPU: 76628.1, 0.00888821/step Wall: 76628.1, 0.00888822/step, 0.651803 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49736000 1882.4657 10356.7165 6930.3864 79.9631 -67485.8134 -634.5327 0.0000 0.0000 21740.1749 -27130.6395 307.2214 -48870.8144 -26966.8955 309.2620 -229.6265 -228.6145 311482.6930 3.9260 3.9535 PRESSURE: 49736500 -648.065 -15.5188 70.0784 -15.5188 -320.127 95.1657 70.0784 95.1657 -507.712 GPRESSURE: 49736500 -551.671 -29.557 -57.6156 -31.435 -298.567 6.20411 -118.345 189.701 -562.116 PRESSAVG: 49736500 41.8919 52.7318 -66.2369 52.7318 -53.8084 53.5662 -66.2369 53.5662 19.5274 GPRESSAVG: 49736500 42.6998 55.95 -66.5756 52.2698 -55.1506 52.7965 -66.856 52.2352 18.9955 TIMING: 49736500 CPU: 76632.6, 0.00898003/step Wall: 76632.6, 0.00898002/step, 0.657288 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49736500 1885.8198 10353.8046 6963.7979 80.6542 -67478.7765 -907.7095 0.0000 0.0000 22016.3625 -27086.0470 311.1243 -49102.4095 -26908.7965 310.6505 -491.9678 -470.7844 310937.7814 2.5369 2.1816 LDB: ============= START OF LOAD BALANCING ============== 76634.6 LDB: ============== END OF LOAD BALANCING =============== 76634.6 LDB: =============== DONE WITH MIGRATION ================ 76634.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76634.9 LDB: Largest compute 280 load 0.041054 is 13.7% of average load 0.299647 LDB: Average compute 0.011363 is 3.8% of average load 0.299647 LDB: TIME 76634.9 LOAD: AVG 0.299647 MAX 0.325808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76634.9 LOAD: AVG 0.299647 MAX 0.325808 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76634.9 LOAD: AVG 0.299647 MAX 0.317516 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76634.9 LDB: =============== DONE WITH MIGRATION ================ 76634.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49737000 63.6677 466.467 211.978 466.467 -455.047 -92.0802 211.978 -92.0802 -877.714 GPRESSURE: 49737000 55.7263 229.48 212.754 387.866 -436.242 137.176 212.793 -245.068 -833.583 PRESSAVG: 49737000 35.2314 46.3108 12.7437 46.3108 -24.5204 27.5042 12.7437 27.5042 -1.5432 GPRESSAVG: 49737000 34.3042 46.6762 12.7665 46.9222 -24.0945 28.5842 11.807 27.7594 -1.18554 TIMING: 49737000 CPU: 76637.1, 0.00891178/step Wall: 76637.1, 0.00891178/step, 0.651055 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49737000 1849.1615 10294.9952 6882.1731 79.4015 -67516.1636 -713.8040 0.0000 0.0000 22066.4423 -27057.7940 311.8320 -49124.2363 -26877.6764 310.6684 -423.0311 -404.6996 311957.0241 3.0559 3.0080 PRESSURE: 49737500 38.8259 -296.91 241.725 -296.91 181.09 203.84 241.725 203.84 -496.557 GPRESSURE: 49737500 14.9105 -276.743 258.746 -229.29 103.968 257.837 148.78 216.025 -377.904 PRESSAVG: 49737500 -9.10136 55.5084 23.146 55.5084 24.991 50.8683 23.146 50.8683 13.9876 GPRESSAVG: 49737500 -7.23384 53.1627 23.8856 57.545 26.7471 51.4596 25.248 49.9515 11.3207 TIMING: 49737500 CPU: 76641.5, 0.00883352/step Wall: 76641.5, 0.00883352/step, 0.644111 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49737500 1836.1145 10463.5191 6909.3586 87.4751 -67684.7463 -501.3381 0.0000 0.0000 21969.2851 -26920.3319 310.4591 -48889.6170 -26735.8338 311.0542 -92.2137 -86.3417 313133.4963 9.9591 10.2780 PRESSURE: 49738000 -845.242 218.577 38.4058 218.577 -379.707 -187.11 38.4058 -187.11 192.156 GPRESSURE: 49738000 -759.276 190.724 182.833 150.223 -321.215 11.3551 38.0178 -381.979 125.294 PRESSAVG: 49738000 37.5678 42.6466 11.959 42.6466 -46.2039 -4.98982 11.959 -4.98982 -2.34813 GPRESSAVG: 49738000 36.3964 46.4988 11.4636 43.0253 -46.5539 -4.52185 13.5349 -5.63187 -1.19366 TIMING: 49738000 CPU: 76645.9, 0.00881824/step Wall: 76645.9, 0.00881824/step, 0.641772 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49738000 1841.5655 10435.2490 6952.9145 95.1730 -67657.8766 -632.0812 0.0000 0.0000 22058.3908 -26906.6650 311.7183 -48965.0558 -26736.4779 311.2612 -344.2647 -318.3988 312813.8735 -3.6614 -3.7838 LDB: ============= START OF LOAD BALANCING ============== 76648.7 LDB: ============== END OF LOAD BALANCING =============== 76648.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76648.7 LDB: ============= START OF LOAD BALANCING ============== 76649.1 LDB: Largest compute 280 load 0.042098 is 14.1% of average load 0.298617 LDB: Average compute 0.011303 is 3.8% of average load 0.298617 LDB: TIME 76649.1 LOAD: AVG 0.298617 MAX 0.31692 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76649.1 LOAD: AVG 0.298617 MAX 0.31692 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76649.1 LOAD: AVG 0.298617 MAX 0.316286 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76649.1 LDB: =============== DONE WITH MIGRATION ================ 76649.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49738500 245.912 554.958 -35.8602 554.958 -8.66465 -156.526 -35.8602 -156.526 50.2612 GPRESSURE: 49738500 271.831 341.739 -91.2095 350.157 38.3013 158.482 83.5583 -310.019 48.8079 PRESSAVG: 49738500 83.8266 63.3767 31.5748 63.3767 -48.086 40.3501 31.5748 40.3501 16.1669 GPRESSAVG: 49738500 83.1502 62.7378 30.7119 64.4068 -46.9268 38.5543 29.2332 39.6808 16.6218 TIMING: 49738500 CPU: 76650.3, 0.00885756/step Wall: 76650.3, 0.00885756/step, 0.643403 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49738500 1889.1540 10248.6391 6859.5805 82.4433 -67757.7672 -572.7086 0.0000 0.0000 21998.6381 -27252.0208 310.8739 -49250.6589 -27081.4811 311.8322 95.8362 119.6468 310686.1825 17.3025 17.6151 PRESSURE: 49739000 -206.575 -71.1701 188.639 -71.1701 -544.205 -168.375 188.639 -168.375 275.459 GPRESSURE: 49739000 -272.102 -155.758 196.614 18.0651 -477.753 -221.573 218.879 -106.699 277.654 PRESSAVG: 49739000 13.0134 26.2049 -7.58034 26.2049 -70.5995 -54.4634 -7.58034 -54.4634 -0.730384 GPRESSAVG: 49739000 12.4234 23.6619 -5.41981 27.2754 -70.3691 -53.0525 -8.06563 -55.5555 -1.17788 TIMING: 49739000 CPU: 76654.7, 0.00880894/step Wall: 76654.7, 0.00880894/step, 0.638648 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49739000 1864.3030 10274.8785 6872.1351 98.4599 -67703.3374 -616.2528 0.0000 0.0000 22179.2800 -27030.5337 313.4266 -49209.8137 -26851.3758 310.5341 -158.4403 -157.4002 311902.0380 -19.4388 -19.7078 PRESSURE: 49739500 477.23 440.473 -416.963 440.473 -74.9653 -451.011 -416.963 -451.011 116.806 GPRESSURE: 49739500 492.792 225.64 -360.619 224.319 10.3303 -434.359 -191.331 -251.285 69.8481 PRESSAVG: 49739500 92.7309 43.682 -29.1159 43.682 -83.3967 -47.2999 -29.1159 -47.2999 17.1432 GPRESSAVG: 49739500 92.963 45.0909 -31.3729 42.67 -83.9763 -46.8339 -29.0657 -44.8734 18.1163 TIMING: 49739500 CPU: 76659.1, 0.00877046/step Wall: 76659.1, 0.00877046/step, 0.63464 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49739500 1945.4582 10342.2524 6980.1739 75.5656 -67980.0357 -629.0934 0.0000 0.0000 22114.6394 -27151.0396 312.5131 -49265.6790 -26970.4094 311.5331 173.0237 190.9902 309755.9717 8.8258 9.0343 LDB: ============= START OF LOAD BALANCING ============== 76662.8 LDB: ============== END OF LOAD BALANCING =============== 76662.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76662.8 LDB: ============= START OF LOAD BALANCING ============== 76663.2 LDB: Largest compute 2467 load 0.039798 is 13.3% of average load 0.300225 LDB: Average compute 0.011342 is 3.8% of average load 0.300225 LDB: TIME 76663.2 LOAD: AVG 0.300225 MAX 0.329875 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76663.2 LOAD: AVG 0.300225 MAX 0.329875 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76663.2 LOAD: AVG 0.300225 MAX 0.317613 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76663.2 LDB: =============== DONE WITH MIGRATION ================ 76663.2 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49740000 WRITING COORDINATES TO RESTART FILE AT STEP 49740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49740000 -695.098 -279.916 -155.92 -279.916 -27.6791 351.105 -155.92 351.105 -390.621 GPRESSURE: 49740000 -618.989 -250.48 -103.542 -165.501 -95.9731 338.18 -121.882 366.776 -401.183 PRESSAVG: 49740000 25.1863 -19.9368 -36.6841 -19.9368 -87.4953 1.55622 -36.6841 1.55622 -0.997578 GPRESSAVG: 49740000 25.1652 -19.521 -37.761 -19.6975 -87.8133 -0.310622 -34.5736 -1.88734 -2.37463 TIMING: 49740000 CPU: 76663.5, 0.0088257/step Wall: 76663.5, 0.0088257/step, 0.637411 hours remaining, 3769.664062 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: 49740000 1928.4269 10354.7017 6908.1263 82.6786 -68109.3393 -413.7310 0.0000 0.0000 22212.1440 -27036.9928 313.8910 -49249.1368 -26864.0116 311.9266 -371.1327 -372.0484 310626.2387 -21.1022 -21.6742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49740000 PRESSURE: 49740500 341.738 -166.699 -122.103 -166.699 -64.5267 123.332 -122.103 123.332 -428.153 GPRESSURE: 49740500 352.636 -66.8822 -163.708 -132.45 -112.192 229.838 138.437 131.198 -347.878 PRESSAVG: 49740500 69.5844 31.8714 3.00127 31.8714 -41.4194 6.20367 3.00127 6.20367 -9.76206 GPRESSAVG: 49740500 68.6635 35.1366 3.06103 29.8557 -40.2402 6.76981 4.89342 5.06416 -10.1693 TIMING: 49740500 CPU: 76667.9, 0.00878924/step Wall: 76667.9, 0.00878924/step, 0.633558 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49740500 1881.0602 10524.1366 6873.6289 86.8796 -67782.5554 -636.5040 0.0000 0.0000 21961.9487 -27091.4054 310.3554 -49053.3541 -26923.9223 310.7134 -50.3139 -35.8115 310642.8650 6.1343 6.0847 PRESSURE: 49741000 42.938 -194.792 -338.553 -194.792 -322.384 148.226 -338.553 148.226 -123.332 GPRESSURE: 49741000 86.0703 -313.675 -196.448 -182.308 -186.105 144.252 -242.074 197.967 -236.052 PRESSAVG: 49741000 57.5474 -6.80935 -2.7568 -6.80935 -61.286 11.2541 -2.7568 11.2541 -28.0353 GPRESSAVG: 49741000 58.4757 -6.99969 -2.79211 -6.26914 -62.6025 8.78357 -0.219475 13.3804 -27.7013 TIMING: 49741000 CPU: 76672.3, 0.00884219/step Wall: 76672.3, 0.00884219/step, 0.636146 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49741000 1817.6745 10436.2276 6887.5776 84.2482 -67755.8678 -765.6087 0.0000 0.0000 22058.3913 -27237.3574 311.7183 -49295.7487 -27063.6029 310.8123 -134.2594 -112.0291 310682.9570 -10.5913 -10.6093 LDB: ============= START OF LOAD BALANCING ============== 76676.9 LDB: ============== END OF LOAD BALANCING =============== 76676.9 LDB: =============== DONE WITH MIGRATION ================ 76676.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76677.3 LDB: Largest compute 280 load 0.040437 is 13.5% of average load 0.299621 LDB: Average compute 0.011346 is 3.8% of average load 0.299621 LDB: TIME 76677.3 LOAD: AVG 0.299621 MAX 0.333456 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76677.3 LOAD: AVG 0.299621 MAX 0.333456 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76677.3 LOAD: AVG 0.299621 MAX 0.317214 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76677.3 LDB: =============== DONE WITH MIGRATION ================ 76677.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49741500 138.019 224.041 94.2012 224.041 -311.226 -246.741 94.2012 -246.741 -421.833 GPRESSURE: 49741500 252.232 409.726 43.1483 123.171 -277.03 -230.859 304.162 -138.49 -562.545 PRESSAVG: 49741500 79.2599 -15.0607 9.17666 -15.0607 -68.3986 -11.8599 9.17666 -11.8599 -16.5463 GPRESSAVG: 49741500 76.6921 -17.642 9.90958 -15.7359 -69.0741 -12.2451 10.5378 -11.244 -17.0129 TIMING: 49741500 CPU: 76676.8, 0.0088509/step Wall: 76676.8, 0.0088509/step, 0.635544 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49741500 1964.2719 10379.9411 6912.5057 79.7782 -67648.1486 -647.1136 0.0000 0.0000 22004.7899 -26953.9755 310.9608 -48958.7653 -26787.0518 310.3700 -198.3467 -195.7809 310938.9156 -1.8950 -3.1316 PRESSURE: 49742000 -311 -47.9219 -142.068 -47.9219 -94.7749 108.178 -142.068 108.178 -383.09 GPRESSURE: 49742000 -251.63 60.0763 -156.816 -60.1002 -132.282 65.1463 65.7944 156.398 -361.856 PRESSAVG: 49742000 24.8524 -69.0631 -7.65118 -69.0631 18.2713 71.464 -7.65118 71.464 -13.4412 GPRESSAVG: 49742000 25.3423 -70.4661 -5.46151 -66.9844 17.8099 69.8747 -8.56717 70.056 -10.2761 TIMING: 49742000 CPU: 76681.2, 0.00894164/step Wall: 76681.2, 0.00894164/step, 0.640818 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49742000 1837.2782 10328.3143 6968.7423 87.8869 -67493.6866 -769.2413 0.0000 0.0000 21977.3422 -27063.3639 310.5729 -49040.7062 -26892.9662 311.3046 -262.9548 -248.5893 311434.8853 9.8942 10.9587 PRESSURE: 49742500 -361.585 -12.7514 -159.81 -12.7514 -865.562 -30.0058 -159.81 -30.0058 -369.208 GPRESSURE: 49742500 -228.877 -85.6534 -259.502 -248.05 -803.964 -195.819 -113.458 136.926 -578.083 PRESSAVG: 49742500 70.9266 17.1632 -66.2159 17.1632 -96.0306 67.0083 -66.2159 67.0083 1.89105 GPRESSAVG: 49742500 70.3189 17.4357 -66.3019 14.7974 -93.1922 63.7508 -64.8874 67.0887 1.51278 TIMING: 49742500 CPU: 76685.7, 0.00889745/step Wall: 76685.7, 0.00889745/step, 0.636415 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49742500 1863.0949 10416.3096 6915.3197 91.4352 -67579.4115 -736.4014 0.0000 0.0000 21989.6341 -27040.0193 310.7466 -49029.6534 -26869.2566 310.1901 -532.1184 -536.9745 312338.2157 -7.7377 -7.1202 LDB: ============= START OF LOAD BALANCING ============== 76691.2 LDB: ============== END OF LOAD BALANCING =============== 76691.2 LDB: =============== DONE WITH MIGRATION ================ 76691.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76691.6 LDB: Largest compute 280 load 0.041017 is 13.7% of average load 0.299671 LDB: Average compute 0.011328 is 3.8% of average load 0.299671 LDB: TIME 76691.6 LOAD: AVG 0.299671 MAX 0.325454 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76691.6 LOAD: AVG 0.299671 MAX 0.325454 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76691.6 LOAD: AVG 0.299671 MAX 0.317237 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76691.6 LDB: =============== DONE WITH MIGRATION ================ 76691.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49743000 -105.68 148.678 -378.485 148.678 -398.893 374.807 -378.485 374.807 643.431 GPRESSURE: 49743000 -171.969 173.329 -416.364 256.684 -221.835 541.738 -153.348 174.123 654.229 PRESSAVG: 49743000 99.2503 -12.1592 -46.0853 -12.1592 -18.5885 112.694 -46.0853 112.694 6.55223 GPRESSAVG: 49743000 98.8646 -12.0354 -45.2324 -13.5061 -18.7179 112.095 -47.9263 113.01 6.26105 TIMING: 49743000 CPU: 76690.2, 0.00900434/step Wall: 76690.2, 0.00900434/step, 0.64281 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49743000 1850.6077 10372.2232 6924.2577 74.7947 -67754.2726 -483.6206 0.0000 0.0000 22197.1835 -26818.8263 313.6796 -49016.0099 -26639.4398 311.1440 46.2859 86.8084 311874.5967 29.0714 28.8026 PRESSURE: 49743500 37.9415 -83.2456 -8.23663 -83.2456 180.412 34.732 -8.23663 34.732 453.346 GPRESSURE: 49743500 -52.507 -273.283 173.249 96.4807 260.567 -57.7917 99.0704 52.9056 494.6 PRESSAVG: 49743500 106.519 0.759992 49.0155 0.759992 -80.2899 66.692 49.0155 66.692 -1.80909 GPRESSAVG: 49743500 105.397 -0.657675 48.0261 1.12573 -81.0682 67.1577 50.6122 68.2488 -2.23226 TIMING: 49743500 CPU: 76694.6, 0.00878366/step Wall: 76694.6, 0.00878366/step, 0.625836 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49743500 1823.2633 10363.5373 6912.6022 75.4335 -68009.5106 -362.6561 0.0000 0.0000 22047.8890 -27149.4414 311.5699 -49197.3304 -26980.8412 311.3494 223.8996 234.2200 311331.5981 8.1398 7.3655 PRESSURE: 49744000 -453.495 43.6563 274.383 43.6563 139.962 13.6604 274.383 13.6604 -501.098 GPRESSURE: 49744000 -433.099 105.86 199.898 74.9862 154.471 12.5502 150.304 110.085 -482.406 PRESSAVG: 49744000 -30.6205 -22.44 43.3504 -22.44 34.0826 68.268 43.3504 68.268 13.1365 GPRESSAVG: 49744000 -30.11 -21.2285 43.2389 -23.8464 30.7297 67.9364 42.7256 66.5913 14.2915 TIMING: 49744000 CPU: 76699, 0.00888328/step Wall: 76699, 0.00888328/step, 0.6317 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49744000 1879.0758 10427.5462 6874.2179 79.3101 -67651.6841 -858.5024 0.0000 0.0000 22003.2745 -27246.7619 310.9394 -49250.0364 -27081.7107 310.3870 -271.5436 -253.6779 310387.9307 5.5329 4.9704 PRESSURE: 49744500 -254.73 -179.208 215.505 -179.208 -216.642 333.165 215.505 333.165 -46.7182 GPRESSURE: 49744500 -203.655 -29.4934 238.389 -252.871 -165.808 291.266 -17.6644 40.1465 -108.352 PRESSAVG: 49744500 9.72932 13.6361 34.09 13.6361 -14.6532 53.3165 34.09 53.3165 -14.5626 GPRESSAVG: 49744500 8.7713 14.7864 33.131 12.9282 -16.6607 52.7647 32.2354 54.5556 -15.8245 TIMING: 49744500 CPU: 76703.5, 0.00886028/step Wall: 76703.5, 0.00886028/step, 0.628834 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49744500 1860.6402 10302.0408 6935.4015 72.3680 -67910.7709 -765.3899 0.0000 0.0000 21933.1938 -27572.5164 309.9490 -49505.7102 -27399.5424 309.8807 -172.6970 -159.2718 310600.9137 -6.4955 -7.9047 LDB: ============= START OF LOAD BALANCING ============== 76705.4 LDB: ============== END OF LOAD BALANCING =============== 76705.4 LDB: =============== DONE WITH MIGRATION ================ 76705.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76705.8 LDB: Largest compute 280 load 0.040714 is 13.6% of average load 0.299603 LDB: Average compute 0.011327 is 3.8% of average load 0.299603 LDB: TIME 76705.8 LOAD: AVG 0.299603 MAX 0.321893 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76705.8 LOAD: AVG 0.299603 MAX 0.321893 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76705.8 LOAD: AVG 0.299603 MAX 0.31674 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76705.8 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76705.8 WRITING COORDINATES TO DCD FILE AT STEP 49745000 WRITING COORDINATES TO RESTART FILE AT STEP 49745000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49745000 170.129 4.02546 2.26434 4.02546 -232.674 235.759 2.26434 235.759 264.247 GPRESSURE: 49745000 295.592 171.687 68.7589 -3.07851 -192.633 149.914 -314.539 132.719 114.661 PRESSAVG: 49745000 -6.87821 -12.0722 -42.9917 -12.0722 40.0514 12.0987 -42.9917 12.0987 -1.73178 GPRESSAVG: 49745000 -5.47859 -13.365 -41.3425 -11.5752 39.375 13.5792 -42.2542 13.2331 -1.29832 TIMING: 49745000 CPU: 76707.9, 0.00888523/step Wall: 76707.9, 0.00888523/step, 0.62937 hours remaining, 3769.664062 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: 49745000 1893.5870 10426.1370 6928.0821 71.4736 -67897.2580 -647.6616 0.0000 0.0000 21821.8986 -27403.7413 308.3763 -49225.6399 -27228.2577 309.3362 67.2337 72.5399 310562.6177 10.4805 10.8660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49745000 PRESSURE: 49745500 335.296 -8.81278 377.958 -8.81278 -81.0657 136.499 377.958 136.499 171.858 GPRESSURE: 49745500 266.388 64.5913 358.044 104.658 -65.4949 -44.7251 219.102 164.38 244.093 PRESSAVG: 49745500 -30.9294 53.1783 48.988 53.1783 52.0569 77.6265 48.988 77.6265 0.99572 GPRESSAVG: 49745500 -31.7977 52.8373 49.2657 53.277 52.5172 80.4542 46.8871 77.6943 1.31896 TIMING: 49745500 CPU: 76712.3, 0.00885834/step Wall: 76712.3, 0.00885834/step, 0.626235 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49745500 1955.4275 10511.9708 6888.0951 91.4347 -67699.1119 -647.8892 0.0000 0.0000 22065.8103 -26834.2627 311.8231 -48900.0730 -26666.2712 311.0057 142.0294 148.3288 311121.9885 7.3744 7.3462 PRESSURE: 49746000 182.779 14.0553 -99.0479 14.0553 577.627 -326.793 -99.0479 -326.793 -137.77 GPRESSURE: 49746000 198.034 130.824 -106.001 124.69 612.227 -240.863 -111.808 -181.619 -111.383 PRESSAVG: 49746000 -12.5928 70.8129 -13.0009 70.8129 45.4723 -10.3949 -13.0009 -10.3949 -5.43446 GPRESSAVG: 49746000 -11.6193 70.7262 -11.927 72.3988 45.8576 -9.46997 -14.8658 -10.0937 -6.42412 TIMING: 49746000 CPU: 76716.7, 0.00880216/step Wall: 76716.7, 0.00880216/step, 0.621041 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49746000 1856.6117 10454.9725 6939.7993 76.5202 -67751.0614 -682.3724 0.0000 0.0000 21953.6527 -27151.8775 310.2382 -49105.5301 -26988.3900 311.7551 207.5457 232.9595 311413.3356 9.1483 9.2714 LDB: ============= START OF LOAD BALANCING ============== 76719.6 LDB: ============== END OF LOAD BALANCING =============== 76719.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76719.6 LDB: ============= START OF LOAD BALANCING ============== 76719.9 LDB: Largest compute 280 load 0.042852 is 14.4% of average load 0.298545 LDB: Average compute 0.011293 is 3.8% of average load 0.298545 LDB: TIME 76719.9 LOAD: AVG 0.298545 MAX 0.32211 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76719.9 LOAD: AVG 0.298545 MAX 0.32211 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76719.9 LOAD: AVG 0.298545 MAX 0.31531 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76719.9 LDB: =============== DONE WITH MIGRATION ================ 76719.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49746500 -641.684 -262.361 -53.7041 -262.361 -367.333 399.947 -53.7041 399.947 -547.035 GPRESSURE: 49746500 -489.14 -44.5704 -154.75 -455.153 -452.999 119.949 192.041 449.731 -619.268 PRESSAVG: 49746500 -58.3939 21.1089 -12.1819 21.1089 -10.4336 28.0373 -12.1819 28.0373 -9.86054 GPRESSAVG: 49746500 -57.791 23.4335 -12.3 21.1109 -11.8257 27.5927 -10.7156 27.5239 -9.55517 TIMING: 49746500 CPU: 76721.2, 0.00890881/step Wall: 76721.2, 0.0089088/step, 0.627328 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49746500 1814.1324 10394.1597 6910.1597 88.2619 -67608.1397 -752.1844 0.0000 0.0000 21974.5725 -27179.0379 310.5338 -49153.6104 -26997.9482 310.8895 -518.6838 -520.4689 311187.9586 -26.2294 -26.3906 PRESSURE: 49747000 -22.3722 -194.419 35.1543 -194.419 294.02 -139.084 35.1543 -139.084 -108.002 GPRESSURE: 49747000 -111.832 -25.1025 55.6274 -170.107 395.674 -4.75425 -268.371 -35.7121 -45.3478 PRESSAVG: 49747000 19.179 1.59702 -72.8123 1.59702 43.6255 -25.0079 -72.8123 -25.0079 17.4962 GPRESSAVG: 49747000 19.2854 -1.69374 -73.9308 1.92013 43.8285 -25.3689 -74.1799 -26.3038 16.9585 TIMING: 49747000 CPU: 76725.6, 0.00886227/step Wall: 76725.6, 0.00886228/step, 0.622821 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49747000 1899.2477 10204.8140 6938.4635 78.4965 -67599.7409 -747.8295 0.0000 0.0000 22112.6812 -27113.8675 312.4855 -49226.5486 -26938.9287 310.8132 54.5489 79.4983 310516.4482 26.7669 26.6908 PRESSURE: 49747500 -19.1206 -143.469 -51.0676 -143.469 301.383 -54.5703 -51.0676 -54.5703 -548.529 GPRESSURE: 49747500 230.782 -114.339 -12.4409 -283.814 151.016 -96.2802 41.3876 -65.9794 -576.541 PRESSAVG: 49747500 -70.6589 66.1956 -7.35168 66.1956 -18.7094 -6.76286 -7.35168 -6.76286 5.66339 GPRESSAVG: 49747500 -70.6474 63.4643 -5.09297 68.8488 -19.352 -4.90579 -5.85971 -6.93984 3.72304 TIMING: 49747500 CPU: 76730, 0.00882502/step Wall: 76730, 0.00882502/step, 0.618977 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49747500 1868.8180 10378.8948 6923.7029 84.7172 -67652.6660 -525.7171 0.0000 0.0000 21870.1064 -27052.1439 309.0575 -48922.2503 -26881.6536 310.6568 -88.7555 -64.9143 312585.5231 -27.9016 -28.7588 LDB: ============= START OF LOAD BALANCING ============== 76733.7 LDB: ============== END OF LOAD BALANCING =============== 76733.7 LDB: =============== DONE WITH MIGRATION ================ 76733.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76734.1 LDB: Largest compute 280 load 0.039357 is 13.2% of average load 0.298871 LDB: Average compute 0.011311 is 3.8% of average load 0.298871 LDB: TIME 76734.1 LOAD: AVG 0.298871 MAX 0.325873 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76734.1 LOAD: AVG 0.298871 MAX 0.325873 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76734.1 LOAD: AVG 0.298871 MAX 0.31651 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76734.1 LDB: =============== DONE WITH MIGRATION ================ 76734.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49748000 -441.939 200.894 -172.697 200.894 -39.2888 471.668 -172.697 471.668 -60.8097 GPRESSURE: 49748000 -214.27 389.594 -151.062 209.086 -332.652 257.821 -219.951 367.311 35.5586 PRESSAVG: 49748000 -33.2073 49.5109 -67.3913 49.5109 31.2199 67.509 -67.3913 67.509 -47.0031 GPRESSAVG: 49748000 -32.6213 51.0701 -67.5935 47.0524 31.7424 67.0359 -66.4156 66.8968 -46.5839 TIMING: 49748000 CPU: 76734.4, 0.00878823/step Wall: 76734.4, 0.00878823/step, 0.615176 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49748000 1883.3007 10258.7919 6897.7913 82.3199 -67438.5074 -716.8602 0.0000 0.0000 22133.4318 -26899.7320 312.7787 -49033.1639 -26727.6992 310.7697 -180.6793 -170.4546 311088.2785 -16.3302 -15.8209 PRESSURE: 49748500 -605.536 -356.477 169.21 -356.477 142.94 195.454 169.21 195.454 813.528 GPRESSURE: 49748500 -427.547 -431.718 246.067 -178.962 158.418 194.723 272.999 31.1336 654.808 PRESSAVG: 49748500 -12.1728 51.0924 19.0892 51.0924 59.045 -20.8325 19.0892 -20.8325 0.726198 GPRESSAVG: 49748500 -13.9155 51.9182 19.2499 50.7059 59.9533 -19.5684 21.1613 -20.4741 1.66675 TIMING: 49748500 CPU: 76738.8, 0.00882914/step Wall: 76738.8, 0.00882914/step, 0.616813 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49748500 1931.5194 10391.0960 6854.8631 84.9376 -67585.1109 -651.7700 0.0000 0.0000 21825.6267 -27148.8382 308.4290 -48974.4649 -26987.6368 310.6467 116.9771 128.5598 312668.9132 15.8661 15.9015 PRESSURE: 49749000 23.864 135.126 137.417 135.126 -122.861 23.4809 137.417 23.4809 796.186 GPRESSURE: 49749000 -60.4038 89.1425 246.283 230.228 -94.3002 112.867 122.454 157.915 878.807 PRESSAVG: 49749000 -38.0371 13.8187 -28.7494 13.8187 -12.154 -0.422156 -28.7494 -0.422156 -8.96556 GPRESSAVG: 49749000 -37.9656 12.4698 -30.9093 16.8599 -12.3209 -2.36706 -29.3436 1.16665 -10.7444 TIMING: 49749000 CPU: 76743.3, 0.00887979/step Wall: 76743.3, 0.00887979/step, 0.619119 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49749000 1874.7176 10260.5638 6871.6072 68.5985 -67793.7197 -413.6031 0.0000 0.0000 22215.3954 -26916.4403 313.9370 -49131.8357 -26736.5562 310.6306 232.3964 241.3677 311442.1152 -19.7189 -20.3436 LDB: ============= START OF LOAD BALANCING ============== 76747.9 LDB: ============== END OF LOAD BALANCING =============== 76747.9 LDB: =============== DONE WITH MIGRATION ================ 76747.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76748.3 LDB: Largest compute 280 load 0.044029 is 14.7% of average load 0.299101 LDB: Average compute 0.011322 is 3.8% of average load 0.299101 LDB: TIME 76748.3 LOAD: AVG 0.299101 MAX 0.330241 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76748.3 LOAD: AVG 0.299101 MAX 0.330241 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76748.3 LOAD: AVG 0.299101 MAX 0.316561 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76748.3 LDB: =============== DONE WITH MIGRATION ================ 76748.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49749500 -527.773 24.0412 72.5381 24.0412 -573.517 202.205 72.5381 202.205 -817.746 GPRESSURE: 49749500 -518.438 11.2174 -52.5121 -80.9116 -559.007 346.575 151.943 129.218 -867.968 PRESSAVG: 49749500 -53.8529 -71.0491 -21.4982 -71.0491 8.94086 -1.23676 -21.4982 -1.23676 -8.20912 GPRESSAVG: 49749500 -53.767 -69.992 -19.3243 -72.1386 9.67938 0.704877 -23.6587 -1.74071 -7.27414 TIMING: 49749500 CPU: 76747.8, 0.00900135/step Wall: 76747.8, 0.00900135/step, 0.626344 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49749500 1870.0901 10329.3289 6864.3030 99.8255 -67503.5401 -737.5853 0.0000 0.0000 21918.0377 -27159.5402 309.7349 -49077.5779 -26989.0721 309.7733 -639.6787 -648.4710 311838.8833 -17.7071 -17.1206 WRITING COORDINATES TO DCD FILE AT STEP 49750000 WRITING COORDINATES TO RESTART FILE AT STEP 49750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49750000 214.983 -201.68 92.1436 -201.68 -113.357 -371.812 92.1436 -371.812 -329.566 GPRESSURE: 49750000 163.49 31.4587 147.432 -277.196 -81.9141 -304.949 -68.405 -367.211 -299.357 PRESSAVG: 49750000 -50.6144 22.2858 8.83619 22.2858 9.23433 -15.313 8.83619 -15.313 11.785 GPRESSAVG: 49750000 -50.6225 21.7076 8.58945 23.179 10.1475 -16.697 10.6028 -13.2891 11.9868 TIMING: 49750000 CPU: 76752.2, 0.00880682/step Wall: 76752.2, 0.00880682/step, 0.611585 hours remaining, 3769.664062 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: 49750000 1889.8488 10256.2158 6898.1817 82.2497 -67865.0295 -686.9428 0.0000 0.0000 21939.2481 -27486.2282 310.0346 -49425.4763 -27308.1977 310.5525 -75.9801 -72.5935 310199.9548 -9.8650 -9.4961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49750000 PRESSURE: 49750500 -834.514 10.8381 326.198 10.8381 -200.81 26.5786 326.198 26.5786 -157.512 GPRESSURE: 49750500 -894.612 20.9534 240.287 131.181 -2.73656 -23.7882 213.957 148.252 -208.413 PRESSAVG: 49750500 -60.3107 60.2101 58.9155 60.2101 -32.3566 -66.1721 58.9155 -66.1721 12.6749 GPRESSAVG: 49750500 -60.0098 58.3409 57.8351 55.3989 -32.5946 -65.7721 61.2403 -65.0561 12.8374 TIMING: 49750500 CPU: 76756.6, 0.00878168/step Wall: 76756.6, 0.00878168/step, 0.608619 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49750500 1929.0602 10386.7207 6875.6889 82.6731 -67867.9061 -637.9396 0.0000 0.0000 21839.5700 -27392.1328 308.6260 -49231.7028 -27221.1015 309.4189 -397.6119 -368.5870 310893.0040 -26.6641 -26.5890 LDB: ============= START OF LOAD BALANCING ============== 76762 LDB: ============== END OF LOAD BALANCING =============== 76762 LDB: =============== DONE WITH MIGRATION ================ 76762 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76762.4 LDB: Largest compute 280 load 0.040846 is 13.7% of average load 0.298916 LDB: Average compute 0.011324 is 3.8% of average load 0.298916 LDB: TIME 76762.4 LOAD: AVG 0.298916 MAX 0.323956 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76762.4 LOAD: AVG 0.298916 MAX 0.323956 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76762.4 LOAD: AVG 0.298916 MAX 0.315813 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76762.4 LDB: =============== DONE WITH MIGRATION ================ 76762.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49751000 -44.6963 178.371 362.087 178.371 682.36 -13.3011 362.087 -13.3011 631.223 GPRESSURE: 49751000 116.082 282.656 429.835 -7.86634 649.031 -51.3693 356.32 173.856 593.178 PRESSAVG: 49751000 5.48306 41.611 9.91205 41.611 18.7758 -7.30361 9.91205 -7.30361 28.32 GPRESSAVG: 49751000 5.41061 42.0201 9.36798 43.6467 18.0904 -5.20946 10.1447 -7.16841 28.2433 TIMING: 49751000 CPU: 76761, 0.00885485/step Wall: 76761, 0.00885485/step, 0.61246 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49751000 1851.9982 10289.2617 6838.9569 72.5176 -67725.8776 -573.8773 0.0000 0.0000 21892.1788 -27354.8416 309.3694 -49247.0205 -27187.1283 309.9942 422.9622 452.7637 311342.1358 17.5263 17.2481 PRESSURE: 49751500 -145.338 -221.681 -269.422 -221.681 89.3423 -30.3671 -269.422 -30.3671 47.7117 GPRESSURE: 49751500 -291.061 -287.283 -292.074 35.1448 318.979 -244.66 -179.209 -22.7611 -7.59703 PRESSAVG: 49751500 -12.8022 37.4675 -11.0715 37.4675 55.7352 4.04926 -11.0715 4.04926 -11.3264 GPRESSAVG: 49751500 -12.0952 38.5039 -11.7959 34.8266 57.1026 1.08125 -10.777 1.83671 -13.3353 TIMING: 49751500 CPU: 76765.4, 0.00880082/step Wall: 76765.4, 0.00880082/step, 0.607501 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49751500 1888.3996 10455.4779 6905.2665 90.0847 -68012.5618 -567.0987 0.0000 0.0000 21909.8970 -27330.5348 309.6198 -49240.4318 -27164.9677 309.4200 -2.7615 6.7736 311494.4554 10.5355 10.5574 PRESSURE: 49752000 599.298 -58.0686 157.456 -58.0686 -13.3222 146.793 157.456 146.793 -383.598 GPRESSURE: 49752000 488.712 -50.9178 110.408 77.2517 143.322 90.6409 153.676 154.675 -357.006 PRESSAVG: 49752000 1.86378 18.6148 -20.8818 18.6148 -13.9129 -4.27148 -20.8818 -4.27148 -7.37448 GPRESSAVG: 49752000 0.999266 17.3096 -21.695 19.3922 -15.1554 -3.33009 -17.8911 -3.88234 -6.86941 TIMING: 49752000 CPU: 76769.8, 0.00880788/step Wall: 76769.8, 0.00880788/step, 0.606765 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49752000 1905.3956 10356.9362 6889.0258 79.3891 -67817.2802 -496.9740 0.0000 0.0000 21812.2117 -27271.2958 308.2394 -49083.5075 -27108.7862 310.0228 67.4594 91.6760 311372.8203 -6.4745 -7.0085 PRESSURE: 49752500 -770.024 65.7698 -22.5051 65.7698 -161.237 -111.2 -22.5051 -111.2 80.6715 GPRESSURE: 49752500 -639.555 100.499 -26.6738 -19.7137 -201.765 -313.182 -120.301 -51.8597 -34.5305 PRESSAVG: 49752500 41.1906 47.2274 -13.1253 47.2274 -3.36123 36.2138 -13.1253 36.2138 -22.3757 GPRESSAVG: 49752500 41.7047 46.6342 -14.9361 46.3995 -4.64837 34.9086 -14.1694 37.4536 -23.9854 TIMING: 49752500 CPU: 76774.2, 0.00878914/step Wall: 76774.2, 0.00878914/step, 0.604254 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49752500 1841.2070 10501.6653 6819.7684 82.3952 -67550.9123 -713.9633 0.0000 0.0000 21934.3726 -27085.4671 309.9657 -49019.8396 -26924.9662 310.7230 -283.5296 -291.9500 311730.1779 5.1512 4.3570 LDB: ============= START OF LOAD BALANCING ============== 76776.1 LDB: ============== END OF LOAD BALANCING =============== 76776.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76776.1 LDB: ============= START OF LOAD BALANCING ============== 76776.5 LDB: Largest compute 2534 load 0.041041 is 13.7% of average load 0.300288 LDB: Average compute 0.011370 is 3.8% of average load 0.300288 LDB: TIME 76776.5 LOAD: AVG 0.300288 MAX 0.326669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76776.5 LOAD: AVG 0.300288 MAX 0.326669 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76776.5 LOAD: AVG 0.300288 MAX 0.316697 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76776.5 LDB: =============== DONE WITH MIGRATION ================ 76776.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49753000 120.447 308.656 249.145 308.656 -163.163 375.618 249.145 375.618 -223.789 GPRESSURE: 49753000 83.9566 286.307 230.417 206.422 -55.8565 506.196 406.343 228.405 -254.761 PRESSAVG: 49753000 -3.94016 21.4946 74.8195 21.4946 36.2792 51.5418 74.8195 51.5418 8.34067 GPRESSAVG: 49753000 -5.42153 22.1407 73.9731 22.0636 36.7482 52.7596 75.1285 51.8485 8.67911 TIMING: 49753000 CPU: 76778.6, 0.00881163/step Wall: 76778.6, 0.00881163/step, 0.604576 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49753000 1866.1320 10424.2627 6905.3694 79.1586 -67833.2919 -666.5839 0.0000 0.0000 22047.3091 -27177.6438 311.5617 -49224.9530 -27014.0652 311.2290 -88.8350 -75.5538 310324.9198 13.5599 13.3352 PRESSURE: 49753500 88.4928 21.7507 222.848 21.7507 -283.039 43.5583 222.848 43.5583 -192.373 GPRESSURE: 49753500 191.295 11.4226 10.3182 105.644 -264.762 172.993 117.17 -30.2376 -268.515 PRESSAVG: 49753500 23.8518 -3.38545 93.7383 -3.38545 -39.1437 60.64 93.7383 60.64 -9.13509 GPRESSAVG: 49753500 25.3932 -2.04235 91.7086 -4.53445 -39.5358 58.8029 93.4299 59.8756 -10.3535 TIMING: 49753500 CPU: 76783, 0.00881255/step Wall: 76783, 0.00881255/step, 0.603415 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49753500 1835.8142 10313.5237 6894.6594 76.8774 -67599.6997 -633.8144 0.0000 0.0000 22108.7843 -27003.8551 312.4304 -49112.6394 -26829.6926 310.7892 -128.9730 -113.9939 311936.8426 -8.1423 -8.1654 PRESSURE: 49754000 -628.46 136.081 -176.245 136.081 -16.7478 -380.338 -176.245 -380.338 161.767 GPRESSURE: 49754000 -690.558 8.92308 29.231 -10.2884 227.187 -216.657 55.5307 -258.743 51.5596 PRESSAVG: 49754000 -32.9202 31.381 38.4465 31.381 63.275 -18.112 38.4465 -18.112 -7.04503 GPRESSAVG: 49754000 -32.9297 30.1468 38.0721 31.2781 62.497 -17.1006 39.2372 -19.3044 -7.38336 TIMING: 49754000 CPU: 76787.4, 0.00875474/step Wall: 76787.4, 0.00875473/step, 0.59824 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49754000 1894.6192 10294.5376 6929.3382 82.2390 -67747.7310 -558.5311 0.0000 0.0000 21973.7956 -27131.7325 310.5228 -49105.5281 -26951.0740 310.7636 -161.1471 -137.2703 311367.6385 7.7699 7.3946 LDB: ============= START OF LOAD BALANCING ============== 76790.2 LDB: ============== END OF LOAD BALANCING =============== 76790.2 LDB: =============== DONE WITH MIGRATION ================ 76790.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76790.5 LDB: Largest compute 2467 load 0.040121 is 13.4% of average load 0.299572 LDB: Average compute 0.011332 is 3.8% of average load 0.299572 LDB: TIME 76790.5 LOAD: AVG 0.299572 MAX 0.323814 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76790.6 LOAD: AVG 0.299572 MAX 0.323814 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76790.6 LOAD: AVG 0.299572 MAX 0.316932 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76790.6 LDB: =============== DONE WITH MIGRATION ================ 76790.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49754500 172.497 -130.432 96.3308 -130.432 848.012 -206.976 96.3308 -206.976 -395.712 GPRESSURE: 49754500 141.792 -283.795 174.594 -88.1105 704.027 -146.921 84.7098 -109.335 -170.215 PRESSAVG: 49754500 33.232 -23.1099 58.9712 -23.1099 4.51586 -28.6906 58.9712 -28.6906 -8.63977 GPRESSAVG: 49754500 30.5822 -23.0346 59.0051 -22.785 2.78845 -30.4958 58.539 -27.8833 -9.77831 TIMING: 49754500 CPU: 76791.8, 0.00873839/step Wall: 76791.8, 0.00873839/step, 0.595909 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49754500 1863.4926 10357.8834 6928.5317 90.5939 -67892.7364 -491.1443 0.0000 0.0000 21971.3979 -27171.9813 310.4889 -49143.3792 -26997.6237 310.3048 208.2657 225.2014 310271.7444 9.7027 7.8641 WRITING COORDINATES TO DCD FILE AT STEP 49755000 WRITING COORDINATES TO RESTART FILE AT STEP 49755000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49755000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49755000 174.96 199.173 -46.0838 199.173 -48.7327 230.145 -46.0838 230.145 578.377 GPRESSURE: 49755000 107.242 24.6971 -111.28 257.606 183.904 199.415 46.7714 108.148 487.882 PRESSAVG: 49755000 -63.5321 79.3125 57.0281 79.3125 51.5814 -36.1293 57.0281 -36.1293 -18.6636 GPRESSAVG: 49755000 -62.1429 80.0531 56.377 81.6772 52.7755 -36.6302 56.7962 -35.4936 -15.3195 TIMING: 49755000 CPU: 76796.2, 0.0088787/step Wall: 76796.2, 0.0088787/step, 0.604245 hours remaining, 3769.664062 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: 49755000 1869.3114 10451.8140 6929.3631 87.4091 -67602.5377 -714.5271 0.0000 0.0000 21951.5115 -27027.6556 310.2079 -48979.1672 -26864.8765 311.2714 234.8679 259.6760 310302.5040 -10.2047 -8.2290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49755000 PRESSURE: 49755500 379.976 126.974 102.918 126.974 190.975 334.511 102.918 334.511 -58.6026 GPRESSURE: 49755500 360.76 132.7 65.1442 28.5786 265.4 221.081 -76.984 248.564 -88.5188 PRESSAVG: 49755500 -47.5361 -14.1379 -40.2042 -14.1379 15.1644 16.1468 -40.2042 16.1468 5.90987 GPRESSAVG: 49755500 -47.2383 -13.5176 -41.5511 -14.9133 16.0276 16.9035 -39.6209 16.0058 2.62625 TIMING: 49755500 CPU: 76800.6, 0.00886336/step Wall: 76800.6, 0.00886336/step, 0.60197 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49755500 1863.3880 10235.7241 6892.7572 87.5770 -67697.9537 -699.8779 0.0000 0.0000 21951.1932 -27367.1922 310.2034 -49318.3854 -27190.4561 310.2523 170.7828 179.2137 309935.2267 -8.8206 -9.5281 LDB: ============= START OF LOAD BALANCING ============== 76804.3 LDB: ============== END OF LOAD BALANCING =============== 76804.3 LDB: =============== DONE WITH MIGRATION ================ 76804.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76804.7 LDB: Largest compute 280 load 0.040521 is 13.5% of average load 0.300765 LDB: Average compute 0.011394 is 3.8% of average load 0.300765 LDB: TIME 76804.7 LOAD: AVG 0.300765 MAX 0.334377 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76804.7 LOAD: AVG 0.300765 MAX 0.334377 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76804.7 LOAD: AVG 0.300765 MAX 0.318508 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76804.7 LDB: =============== DONE WITH MIGRATION ================ 76804.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49756000 -461.889 -393.007 418.981 -393.007 -47.0885 -27.0182 418.981 -27.0182 -299.046 GPRESSURE: 49756000 -340.571 -297.074 473.645 -334.697 -125.034 211.746 210.193 -107.471 -334.464 PRESSAVG: 49756000 -17.4834 38.2403 36.276 38.2403 59.0391 44.9602 36.276 44.9602 9.47043 GPRESSAVG: 49756000 -17.5142 38.0392 37.7529 34.9771 58.3954 44.3979 36.4593 45.6684 8.66779 TIMING: 49756000 CPU: 76805.1, 0.00885156/step Wall: 76805.1, 0.00885156/step, 0.599939 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49756000 1878.2397 10381.4572 6886.8110 77.0385 -67848.3060 -715.9226 0.0000 0.0000 21713.1769 -27627.5052 306.8399 -49340.6821 -27459.0524 308.6746 -269.3413 -266.6900 309619.1737 17.0087 16.5163 PRESSURE: 49756500 232.165 -205.344 73.7644 -205.344 -189.464 60.8246 73.7644 60.8246 -468.122 GPRESSURE: 49756500 129.115 -19.5732 -45.8754 -299.723 21.808 94.2775 27.2912 -103.586 -439.927 PRESSAVG: 49756500 -2.39549 -3.03689 38.5636 -3.03689 25.1847 42.1818 38.5636 42.1818 18.1129 GPRESSAVG: 49756500 -1.59296 -4.56034 39.0908 -4.11114 24.5418 41.764 39.9504 41.6238 17.3458 TIMING: 49756500 CPU: 76809.5, 0.00888187/step Wall: 76809.5, 0.00888187/step, 0.60076 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49756500 1900.0301 10308.4103 6873.9710 84.6138 -68009.8600 -624.6989 0.0000 0.0000 21875.1397 -27592.3940 309.1286 -49467.5338 -27428.8573 309.1490 -141.8070 -96.3347 310010.1213 13.6340 13.4315 PRESSURE: 49757000 82.0161 395.053 -38.2618 395.053 -144.457 249.225 -38.2618 249.225 373.912 GPRESSURE: 49757000 142.133 637.443 -16.2513 61.2125 -90.7439 245.529 18.0577 68.1755 338.97 PRESSAVG: 49757000 -48.9246 72.4149 -33.1698 72.4149 0.275013 24.1145 -33.1698 24.1145 -26.579 GPRESSAVG: 49757000 -47.1774 74.8958 -32.6771 70.9316 -1.64665 24.8262 -35.7167 22.5032 -26.0752 TIMING: 49757000 CPU: 76813.9, 0.00886783/step Wall: 76813.9, 0.00886784/step, 0.598579 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49757000 1863.2710 10356.8905 6910.7757 79.5528 -68004.2093 -498.8437 0.0000 0.0000 21969.0175 -27323.5456 310.4553 -49292.5630 -27152.2187 308.7763 103.8236 130.1197 311302.4472 -25.0762 -24.9664 LDB: ============= START OF LOAD BALANCING ============== 76818.5 LDB: ============== END OF LOAD BALANCING =============== 76818.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76818.5 LDB: ============= START OF LOAD BALANCING ============== 76818.9 LDB: Largest compute 2547 load 0.039873 is 13.3% of average load 0.299453 LDB: Average compute 0.011314 is 3.8% of average load 0.299453 LDB: TIME 76818.9 LOAD: AVG 0.299453 MAX 0.328655 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76818.9 LOAD: AVG 0.299453 MAX 0.328655 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76818.9 LOAD: AVG 0.299453 MAX 0.317351 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76818.9 LDB: =============== DONE WITH MIGRATION ================ 76818.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49757500 459.207 -266.983 -35.9645 -266.983 288.74 124.2 -35.9645 124.2 -74.6508 GPRESSURE: 49757500 363.256 -117.34 61.7011 -250.487 304.014 296.52 -24.7441 232.29 74.8115 PRESSAVG: 49757500 19.0008 31.3705 -28.2158 31.3705 -54.7243 1.48997 -28.2158 1.48997 -60.7987 GPRESSAVG: 49757500 19.6489 30.1623 -26.4681 30.7659 -53.1637 0.478769 -26.8421 1.45069 -61.1093 TIMING: 49757500 CPU: 76818.4, 0.00890243/step Wall: 76818.4, 0.00890243/step, 0.599678 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49757500 1848.7628 10238.9420 6829.6265 92.1534 -67659.9208 -528.5915 0.0000 0.0000 22076.0499 -27102.9777 311.9678 -49179.0276 -26931.1538 310.2711 224.4320 247.3604 310825.8008 -32.1741 -31.5414 PRESSURE: 49758000 235.191 235.232 349.312 235.232 -271.931 355.051 349.312 355.051 -358.865 GPRESSURE: 49758000 269.21 89.5016 381.696 30.0026 -144.326 419.434 359.921 165.861 -464.151 PRESSAVG: 49758000 15.145 -28.1649 -16.3822 -28.1649 -22.7954 -6.68569 -16.3822 -6.68569 -5.3663 GPRESSAVG: 49758000 14.699 -28.5919 -18.0093 -29.5188 -23.9263 -7.05648 -16.1379 -7.66053 -6.83814 TIMING: 49758000 CPU: 76822.8, 0.00879156/step Wall: 76822.8, 0.00879156/step, 0.590988 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49758000 1885.4314 10399.7828 6871.0948 85.2171 -67994.8714 -570.7218 0.0000 0.0000 21794.5377 -27529.5293 307.9896 -49324.0670 -27352.1189 310.4177 -131.8683 -113.0890 311554.7279 -4.3389 -5.3551 PRESSURE: 49758500 -250.287 -27.4927 -634.078 -27.4927 -104.685 -449.877 -634.078 -449.877 513.001 GPRESSURE: 49758500 -124.458 105.187 -565.925 -76.825 -63.3112 -403.256 -395.584 -388.552 379.833 PRESSAVG: 49758500 5.33649 -8.06891 4.18807 -8.06891 -33.105 -59.9256 4.18807 -59.9256 -3.36654 GPRESSAVG: 49758500 5.81661 -7.16402 4.61051 -6.40025 -30.9971 -60.088 4.35794 -58.0035 -5.16676 TIMING: 49758500 CPU: 76827.2, 0.00883218/step Wall: 76827.2, 0.00883218/step, 0.592492 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49758500 1856.5333 10294.7239 6888.0780 83.4413 -67657.3179 -713.1459 0.0000 0.0000 22007.9983 -27239.6890 311.0061 -49247.6872 -27064.3785 309.8571 52.6760 64.0212 311621.8010 -10.3784 -10.1157 LDB: ============= START OF LOAD BALANCING ============== 76832.7 LDB: ============== END OF LOAD BALANCING =============== 76832.7 LDB: =============== DONE WITH MIGRATION ================ 76832.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76833 LDB: Largest compute 2454 load 0.039457 is 13.2% of average load 0.299378 LDB: Average compute 0.011315 is 3.8% of average load 0.299378 LDB: TIME 76833 LOAD: AVG 0.299378 MAX 0.32034 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76833 LOAD: AVG 0.299378 MAX 0.32034 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76833 LOAD: AVG 0.299378 MAX 0.316772 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76833 LDB: =============== DONE WITH MIGRATION ================ 76833 Info: useSync: 1 useProxySync: 0 PRESSURE: 49759000 -796.231 277 -127.844 277 -207.611 -80.3682 -127.844 -80.3682 -57.9403 GPRESSURE: 49759000 -706.966 232.616 -34.9785 134.213 -200.128 -49.5156 -46.7165 -178.064 -77.0848 PRESSAVG: 49759000 -38.5507 52.9653 10.0851 52.9653 23.8578 12.887 10.0851 12.887 14.179 GPRESSAVG: 49759000 -38.6516 51.1806 10.6449 53.0926 24.1368 15.5067 10.7191 13.4619 14.6717 TIMING: 49759000 CPU: 76831.6, 0.00889038/step Wall: 76831.6, 0.00889038/step, 0.595162 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49759000 1903.6649 10432.2469 6843.0693 73.6419 -67701.5991 -622.1978 0.0000 0.0000 21874.5884 -27196.5854 309.1209 -49071.1739 -27026.6935 310.7860 -353.9275 -328.0594 311621.7617 -0.1713 0.0523 PRESSURE: 49759500 576.778 110.428 -5.02241 110.428 162.752 -113.691 -5.02241 -113.691 34.4539 GPRESSURE: 49759500 769.691 25.4232 72.1189 115.21 -24.4323 -33.9861 110.628 -9.55698 67.6235 PRESSAVG: 49759500 -6.17691 -24.6266 -10.7813 -24.6266 6.87943 10.5725 -10.7813 10.5725 29.454 GPRESSAVG: 49759500 -6.71258 -26.643 -10.1792 -25.1351 7.59026 11.0554 -10.0858 13.0603 29.0395 TIMING: 49759500 CPU: 76836, 0.00881375/step Wall: 76836, 0.00881375/step, 0.588807 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49759500 1781.8307 10311.6776 6875.5415 81.1897 -67818.5844 -568.7017 0.0000 0.0000 21829.0683 -27507.9783 308.4776 -49337.0466 -27335.4871 309.5579 257.9944 270.9606 312301.4547 10.0522 9.9724 PRESSURE: 49760000 -51.466 229.625 322.973 229.625 -268.328 -140.397 322.973 -140.397 432.972 GPRESSURE: 49760000 -203.589 56.4664 202.034 140.017 -133.205 7.22395 454.642 -209.517 511.175 PRESSAVG: 49760000 -55.8941 -15.1666 15.1915 -15.1666 45.2211 -16.5711 15.1915 -16.5711 -23.1629 GPRESSAVG: 49760000 -56.3943 -16.9529 15.2903 -16.4118 44.8689 -15.29 15.9425 -20.9245 -22.948 TIMING: 49760000 CPU: 76840.4, 0.00879236/step Wall: 76840.4, 0.00879236/step, 0.586157 hours remaining, 3769.664062 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: 49760000 1837.2003 10374.2558 6897.2000 75.9959 -67753.3254 -598.8070 0.0000 0.0000 21784.0552 -27383.4251 307.8415 -49167.4803 -27216.3077 309.6169 37.7257 58.1271 311194.2965 -11.2786 -11.4911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49760000 WRITING COORDINATES TO DCD FILE AT STEP 49760000 WRITING COORDINATES TO RESTART FILE AT STEP 49760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49760500 376.36 -224.208 183.204 -224.208 73.1561 -279.187 183.204 -279.187 240.142 GPRESSURE: 49760500 300.678 -204.519 153.013 -58.26 -7.20916 -203.089 117.86 -95.0857 351.094 PRESSAVG: 49760500 13.4654 -26.8558 -13.9333 -26.8558 26.2013 -67.4862 -13.9333 -67.4862 22.0766 GPRESSAVG: 49760500 11.8787 -25.2258 -13.9306 -26.8082 27.9889 -67.6584 -14.5788 -66.7782 22.0016 TIMING: 49760500 CPU: 76844.8, 0.00879322/step Wall: 76844.8, 0.00879322/step, 0.584994 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49760500 1777.4887 10375.3704 6856.7350 84.5868 -68004.3047 -470.0978 0.0000 0.0000 21978.1031 -27402.1185 310.5837 -49380.2216 -27229.9243 308.6295 229.8861 214.8544 310667.3829 20.5811 20.6231 LDB: ============= START OF LOAD BALANCING ============== 76846.8 LDB: ============== END OF LOAD BALANCING =============== 76846.8 LDB: =============== DONE WITH MIGRATION ================ 76846.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76847.1 LDB: Largest compute 280 load 0.041400 is 13.8% of average load 0.299231 LDB: Average compute 0.011357 is 3.8% of average load 0.299231 LDB: TIME 76847.1 LOAD: AVG 0.299231 MAX 0.325899 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76847.1 LOAD: AVG 0.299231 MAX 0.325899 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76847.1 LOAD: AVG 0.299231 MAX 0.315751 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76847.1 LDB: =============== DONE WITH MIGRATION ================ 76847.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49761000 93.4652 -205.277 -174.948 -205.277 610.313 232.032 -174.948 232.032 -401.143 GPRESSURE: 49761000 -26.8783 -309.355 -68.4871 -210.737 777.103 57.6195 32.1488 290.862 -413.627 PRESSAVG: 49761000 -18.255 -50.7984 56.8544 -50.7984 -38.348 -23.4019 56.8544 -23.4019 -39.8662 GPRESSAVG: 49761000 -17.6257 -51.7252 56.4867 -53.1853 -40.4223 -23.5537 57.5691 -23.718 -38.2221 TIMING: 49761000 CPU: 76849.2, 0.00883247/step Wall: 76849.2, 0.00883247/step, 0.586378 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49761000 1862.7124 10360.0814 6827.0180 88.8408 -67757.7250 -618.8138 0.0000 0.0000 22194.8517 -27043.0344 313.6467 -49237.8861 -26875.9143 310.8313 100.8783 112.1991 311028.4854 -32.1564 -32.0900 PRESSURE: 49761500 219.244 -37.7411 -87.1361 -37.7411 -6.64905 -119.204 -87.1361 -119.204 629.285 GPRESSURE: 49761500 364.309 -1.78683 -9.9005 -178.124 43.3898 -103.035 -71.307 -12.4234 514.467 PRESSAVG: 49761500 14.9563 62.7584 -52.8208 62.7584 -1.56383 -16.579 -52.8208 -16.579 36.4811 GPRESSAVG: 49761500 15.6332 63.3714 -51.9512 62.8693 -2.34482 -15.0797 -53.1116 -15.7581 37.4505 TIMING: 49761500 CPU: 76853.7, 0.00887939/step Wall: 76853.7, 0.00887938/step, 0.588259 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49761500 1860.4531 10290.7856 6811.4354 78.4532 -67832.2529 -468.4086 0.0000 0.0000 22066.9651 -27192.5690 311.8394 -49259.5342 -27014.8873 310.8163 280.6267 307.3885 310441.6971 16.6245 16.9129 PRESSURE: 49762000 -400.301 225.801 140.27 225.801 -135.712 27.108 140.27 27.108 -1118.51 GPRESSURE: 49762000 -362.704 36.8284 71.9537 195.912 -125.732 140.098 237.241 -3.87846 -1151.47 PRESSAVG: 49762000 -29.6704 -1.05741 30.7447 -1.05741 -1.35023 30.7466 30.7447 30.7466 11.8266 GPRESSAVG: 49762000 -29.5921 -1.67083 30.0133 -0.13534 -0.994778 28.7737 32.0051 28.5375 9.75413 TIMING: 49762000 CPU: 76858.1, 0.00880211/step Wall: 76858.1, 0.00880211/step, 0.581917 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49762000 1857.5375 10462.4878 6902.8889 80.2453 -67826.1669 -560.6335 0.0000 0.0000 21812.5523 -27271.0885 308.2442 -49083.6408 -27099.6334 310.0383 -551.5091 -546.6363 311843.4537 -6.3980 -6.9443 LDB: ============= START OF LOAD BALANCING ============== 76860.9 LDB: ============== END OF LOAD BALANCING =============== 76860.9 LDB: =============== DONE WITH MIGRATION ================ 76860.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76861.3 LDB: Largest compute 84 load 0.039571 is 13.2% of average load 0.299717 LDB: Average compute 0.011313 is 3.8% of average load 0.299717 LDB: TIME 76861.3 LOAD: AVG 0.299717 MAX 0.322112 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76861.3 LOAD: AVG 0.299717 MAX 0.322112 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76861.3 LOAD: AVG 0.299717 MAX 0.317147 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76861.3 LDB: =============== DONE WITH MIGRATION ================ 76861.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49762500 105.767 73.1785 -45.5356 73.1785 -318.34 -270.349 -45.5356 -270.349 -88.1983 GPRESSURE: 49762500 193.857 -63.3925 -108.024 -40.4474 -257.213 -338.637 -213.306 -275.552 -210.893 PRESSAVG: 49762500 5.66951 42.3011 1.2445 42.3011 8.36882 42.2991 1.2445 42.2991 6.20802 GPRESSAVG: 49762500 4.32795 42.1501 1.13022 42.3191 8.36809 41.4514 2.18969 42.5968 4.61817 TIMING: 49762500 CPU: 76862.5, 0.00885352/step Wall: 76862.5, 0.00885352/step, 0.584086 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49762500 1901.5621 10319.0995 6858.5262 79.0746 -67710.8941 -628.2047 0.0000 0.0000 21908.3013 -27272.5351 309.5973 -49180.8364 -27098.9192 310.2666 -100.2572 -91.4165 310970.3333 6.7488 5.7714 PRESSURE: 49763000 136.642 -134 59.3809 -134 459.449 -164.809 59.3809 -164.809 247.9 GPRESSURE: 49763000 236.277 -180.24 -15.4783 -50.1464 493.459 -137.479 -1.61739 -156.583 158.925 PRESSAVG: 49763000 13.1985 44.7471 -30.6073 44.7471 -23.4784 57.0525 -30.6073 57.0525 -4.35617 GPRESSAVG: 49763000 13.6041 44.173 -29.3403 44.6075 -24.1164 59.6132 -28.3079 55.5737 -4.01728 TIMING: 49763000 CPU: 76866.9, 0.00878599/step Wall: 76866.9, 0.00878599/step, 0.578411 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49763000 1864.1192 10382.7600 6867.8002 85.4470 -68013.7805 -456.1589 0.0000 0.0000 21888.1811 -27381.6318 309.3129 -49269.8129 -27212.2060 309.3696 281.3300 296.2204 311328.4686 -4.8787 -4.8432 PRESSURE: 49763500 91.7514 -192.249 -19.8248 -192.249 108.56 359.868 -19.8248 359.868 251.716 GPRESSURE: 49763500 124.474 -18.3809 -62.7697 -161.236 180.839 497.287 47.6316 281.346 196.613 PRESSAVG: 49763500 16.4896 22.3864 28.9254 22.3864 13.2069 -12.9841 28.9254 -12.9841 24.8249 GPRESSAVG: 49763500 13.5667 23.1599 27.3167 20.9992 10.4188 -10.6443 30.5627 -12.0221 26.8471 TIMING: 49763500 CPU: 76871.3, 0.00880601/step Wall: 76871.3, 0.00880601/step, 0.578506 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49763500 1866.4179 10306.0760 6820.2687 76.4075 -67825.7398 -581.3903 0.0000 0.0000 21905.1302 -27432.8298 309.5525 -49337.9600 -27264.1678 309.6573 150.6759 167.3087 311347.4892 18.1738 16.9442 LDB: ============= START OF LOAD BALANCING ============== 76875 LDB: ============== END OF LOAD BALANCING =============== 76875 LDB: =============== DONE WITH MIGRATION ================ 76875 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76875.4 LDB: Largest compute 81 load 0.039776 is 13.3% of average load 0.299126 LDB: Average compute 0.011327 is 3.8% of average load 0.299126 LDB: TIME 76875.4 LOAD: AVG 0.299126 MAX 0.324386 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76875.4 LOAD: AVG 0.299126 MAX 0.324386 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76875.4 LOAD: AVG 0.299126 MAX 0.315558 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76875.4 LDB: =============== DONE WITH MIGRATION ================ 76875.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49764000 50.6981 413.582 188.843 413.582 -862.209 151.63 188.843 151.63 -537.274 GPRESSURE: 49764000 131.932 417.031 160.955 308.245 -932.892 192.671 301.402 197.875 -506.605 PRESSAVG: 49764000 34.1279 61.9776 -1.24193 61.9776 -54.8988 -10.4832 -1.24193 -10.4832 -4.60199 GPRESSAVG: 49764000 36.3731 62.5101 -2.25877 61.1057 -54.5059 -12.8422 -4.13612 -7.69548 -4.40411 TIMING: 49764000 CPU: 76875.7, 0.00883457/step Wall: 76875.7, 0.00883457/step, 0.579155 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49764000 1827.7553 10422.1888 6839.9264 87.7831 -67442.6607 -882.4357 0.0000 0.0000 22079.9552 -27067.4875 312.0230 -49147.4427 -26901.1644 310.1750 -449.5950 -435.8553 311283.8928 -8.4576 -7.5123 PRESSURE: 49764500 131.796 -207.264 62.7316 -207.264 203.535 93.7217 62.7316 93.7217 415.953 GPRESSURE: 49764500 205.532 -74.5954 -77.8985 -196.326 302.786 83.766 95.2148 220.086 310.129 PRESSAVG: 49764500 53.7725 65.9509 18.3506 65.9509 -68.0405 -34.814 18.3506 -34.814 24.6197 GPRESSAVG: 49764500 52.7713 65.6443 18.8779 69.0667 -66.9873 -35.8669 18.1741 -35.9979 23.2298 TIMING: 49764500 CPU: 76880.1, 0.00879701/step Wall: 76880.1, 0.00879701/step, 0.575471 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49764500 1858.4919 10435.5090 6906.7116 69.5087 -67964.8815 -473.1519 0.0000 0.0000 22117.6033 -27050.2089 312.5550 -49167.8122 -26872.8827 311.2069 250.4279 272.8156 310748.9212 3.4506 3.0046 PRESSURE: 49765000 536.765 -87.4971 -409.024 -87.4971 392.246 -44.859 -409.024 -44.859 358.945 GPRESSURE: 49765000 478.312 -166.276 -403.719 143.548 382.253 -16.8426 -435.094 98.2499 462.83 PRESSAVG: 49765000 87.9376 77.8271 15.0377 77.8271 -3.90785 29.0902 15.0377 29.0902 -15.0372 GPRESSAVG: 49765000 88.1859 77.7735 11.8267 77.1464 -5.91628 29.2513 14.7464 26.3774 -15.7065 TIMING: 49765000 CPU: 76884.5, 0.00880998/step Wall: 76884.5, 0.00880998/step, 0.575096 hours remaining, 3769.664062 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: 49765000 1839.5188 10293.4216 6881.9586 82.5354 -67528.3322 -734.0934 0.0000 0.0000 21901.5753 -27263.4161 309.5022 -49164.9913 -27091.2792 310.6632 429.3189 441.1318 309445.0089 22.9975 22.1877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49765000 WRITING COORDINATES TO DCD FILE AT STEP 49765000 WRITING COORDINATES TO RESTART FILE AT STEP 49765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49765000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 76889.1 LDB: ============== END OF LOAD BALANCING =============== 76889.1 LDB: =============== DONE WITH MIGRATION ================ 76889.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76889.5 LDB: Largest compute 280 load 0.040958 is 13.6% of average load 0.300113 LDB: Average compute 0.011351 is 3.8% of average load 0.300113 LDB: TIME 76889.5 LOAD: AVG 0.300113 MAX 0.324729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76889.5 LOAD: AVG 0.300113 MAX 0.324729 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76889.5 LOAD: AVG 0.300113 MAX 0.317778 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76889.5 LDB: =============== DONE WITH MIGRATION ================ 76889.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49765500 -144.609 114.008 250.39 114.008 283.477 -149.406 250.39 -149.406 91.5186 GPRESSURE: 49765500 -71.8766 153.11 212.599 206.309 175.236 69.6524 124.833 -226.563 161.251 PRESSAVG: 49765500 -0.187705 15.3217 25.1088 15.3217 37.9406 -8.04244 25.1088 -8.04244 -6.8164 GPRESSAVG: 49765500 -0.221278 16.45 26.6867 14.6837 37.0794 -7.02934 25.401 -7.83459 -6.52044 TIMING: 49765500 CPU: 76889, 0.00887053/step Wall: 76889, 0.00887053/step, 0.577817 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49765500 1795.8609 10287.7246 6859.1902 91.4707 -68040.3834 -527.1665 0.0000 0.0000 22069.5608 -27463.7427 311.8761 -49533.3036 -27290.4553 310.1757 76.7953 88.2036 310123.0421 10.3122 10.1126 PRESSURE: 49766000 -67.6904 240.147 56.6608 240.147 -242.905 -177.995 56.6608 -177.995 -61.5943 GPRESSURE: 49766000 -25.1637 358.525 103.366 588.447 -169.666 -103.129 199.545 -87.8732 -141.536 PRESSAVG: 49766000 82.8427 36.5627 17.0128 36.5627 -71.417 -5.23737 17.0128 -5.23737 0.903549 GPRESSAVG: 49766000 83.597 38.2292 18.1604 35.2049 -71.9728 -4.79634 18.795 -5.96223 0.14092 TIMING: 49766000 CPU: 76893.4, 0.00883426/step Wall: 76893.4, 0.00883426/step, 0.574227 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49766000 1829.0638 10391.5984 6867.1343 81.4859 -67819.9377 -763.4428 0.0000 0.0000 22034.2592 -27379.8389 311.3772 -49414.0980 -27217.6240 309.3389 -124.0631 -112.1220 310561.9880 4.1097 3.9217 PRESSURE: 49766500 -174.399 -111.915 17.0075 -111.915 489.483 -153.847 17.0075 -153.847 765.958 GPRESSURE: 49766500 -48.0906 -344.887 172.728 27.87 466.553 -150.161 -97.5895 -25.4845 698.134 PRESSAVG: 49766500 34.2537 40.0653 -8.22447 40.0653 -14.9468 77.36 -8.22447 77.36 -6.20107 GPRESSAVG: 49766500 35.5271 39.9296 -10.3933 39.4183 -16.3884 76.1672 -7.64146 77.3746 -6.86199 TIMING: 49766500 CPU: 76897.8, 0.00878798/step Wall: 76897.8, 0.00878797/step, 0.569998 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49766500 1845.1831 10553.7156 6896.0614 91.2246 -67937.1800 -564.5191 0.0000 0.0000 22018.5547 -27096.9597 311.1553 -49115.5145 -26927.2983 310.8921 360.3473 372.1989 311366.9217 4.3686 4.0922 LDB: ============= START OF LOAD BALANCING ============== 76903.2 LDB: ============== END OF LOAD BALANCING =============== 76903.2 LDB: =============== DONE WITH MIGRATION ================ 76903.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76903.6 LDB: Largest compute 280 load 0.041365 is 13.9% of average load 0.298573 LDB: Average compute 0.011325 is 3.8% of average load 0.298573 LDB: TIME 76903.6 LOAD: AVG 0.298573 MAX 0.320669 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76903.6 LOAD: AVG 0.298573 MAX 0.320669 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76903.6 LOAD: AVG 0.298573 MAX 0.316115 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76903.6 LDB: =============== DONE WITH MIGRATION ================ 76903.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49767000 9.45397 471.185 -39.1071 471.185 -508.012 -289.523 -39.1071 -289.523 -131.725 GPRESSURE: 49767000 196.767 299.015 0.382357 613.227 -594.066 -173.503 -2.96203 -266.955 -262.276 PRESSAVG: 49767000 10.4123 -27.8643 -2.47051 -27.8643 -34.742 -2.56037 -2.47051 -2.56037 -12.8747 GPRESSAVG: 49767000 9.99858 -28.5024 -2.62477 -27.7457 -34.3561 -1.04053 -1.60452 -1.14685 -11.5986 TIMING: 49767000 CPU: 76902.2, 0.0088467/step Wall: 76902.2, 0.00884671/step, 0.572578 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49767000 1878.5801 10421.4183 6887.5417 85.3206 -67663.4534 -676.5400 0.0000 0.0000 21971.5774 -27095.5554 310.4915 -49067.1328 -26923.8707 311.3284 -210.0943 -219.8583 312197.8282 -12.4015 -11.9854 PRESSURE: 49767500 -368.807 -1.59097 221.201 -1.59097 -413.48 12.8797 221.201 12.8797 -377.512 GPRESSURE: 49767500 -430.055 -170.457 180.567 -76.2936 -275.937 -57.9883 205.026 29.2992 -405.195 PRESSAVG: 49767500 -22.4576 -47.5146 1.1893 -47.5146 -6.81867 -0.322905 1.1893 -0.322905 42.8114 GPRESSAVG: 49767500 -23.36 -47.3306 4.86187 -49.949 -7.13525 0.44701 1.04412 -2.29539 40.5407 TIMING: 49767500 CPU: 76906.6, 0.00886259/step Wall: 76906.6, 0.00886259/step, 0.572376 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49767500 1851.1695 10430.9517 6903.1704 75.1171 -67731.0804 -771.9546 0.0000 0.0000 21980.5547 -27262.0716 310.6183 -49242.6263 -27097.3216 310.7639 -386.5998 -370.3956 311406.1890 4.5117 3.3485 PRESSURE: 49768000 39.0336 404.661 -151.628 404.661 395.729 -169.203 -151.628 -169.203 237.523 GPRESSURE: 49768000 81.4047 344.136 -207.278 392.504 411.959 -141.761 -189.111 -249.948 261.312 PRESSAVG: 49768000 11.7597 -13.6607 27.2914 -13.6607 2.92585 -39.1149 27.2914 -39.1149 13.1452 GPRESSAVG: 49768000 11.1549 -14.9403 26.0576 -11.4862 1.87767 -39.1207 27.1633 -38.9761 13.9534 TIMING: 49768000 CPU: 76911.1, 0.00884411/step Wall: 76911.1, 0.00884411/step, 0.569954 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49768000 1893.1126 10283.8489 6852.8784 79.4596 -68234.8639 -419.6039 0.0000 0.0000 21936.9383 -27608.2302 310.0020 -49545.1684 -27438.8440 309.9400 224.0950 251.5588 311434.3693 9.2769 8.9953 PRESSURE: 49768500 250.056 -40.3543 -94.6062 -40.3543 53.8771 -449.46 -94.6062 -449.46 208.009 GPRESSURE: 49768500 198.829 93.8059 -55.6816 256.834 170.502 -454.23 14.4321 -201.128 179.163 PRESSAVG: 49768500 -28.5291 37.0515 24.4092 37.0515 5.73809 12.787 24.4092 12.787 23.6039 GPRESSAVG: 49768500 -27.9835 38.8355 24.4571 37.5971 5.42484 11.3431 25.5549 11.1216 23.01 TIMING: 49768500 CPU: 76915.5, 0.00882618/step Wall: 76915.5, 0.00882618/step, 0.567573 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49768500 1833.6297 10371.7469 6872.4739 89.9617 -67701.7148 -732.6965 0.0000 0.0000 22016.1779 -27250.4211 311.1217 -49266.5990 -27090.5814 309.2720 170.6476 182.8314 309852.0201 0.2709 0.1504 LDB: ============= START OF LOAD BALANCING ============== 76917.4 LDB: ============== END OF LOAD BALANCING =============== 76917.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76917.4 LDB: ============= START OF LOAD BALANCING ============== 76917.8 LDB: Largest compute 280 load 0.042268 is 14.1% of average load 0.300568 LDB: Average compute 0.011370 is 3.8% of average load 0.300568 LDB: TIME 76917.8 LOAD: AVG 0.300568 MAX 0.324285 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76917.8 LOAD: AVG 0.300568 MAX 0.324285 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76917.8 LOAD: AVG 0.300568 MAX 0.317575 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76917.8 LDB: =============== DONE WITH MIGRATION ================ 76917.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49769000 -416.949 356.582 -93.0926 356.582 -237.843 559.869 -93.0926 559.869 -512.39 GPRESSURE: 49769000 -330.522 261.936 -174.212 319.342 -288.749 332.764 117.424 579.328 -430.883 PRESSAVG: 49769000 29.8805 15.4505 -68.6799 15.4505 11.0098 50.3375 -68.6799 50.3375 27.2536 GPRESSAVG: 49769000 30.4971 17.5608 -69.2779 16.786 13.1891 47.8114 -66.4767 49.2256 25.5529 TIMING: 49769000 CPU: 76919.9, 0.00881022/step Wall: 76919.9, 0.00881022/step, 0.565323 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49769000 1904.8761 10305.0289 6848.0683 76.5696 -67955.1677 -535.8170 0.0000 0.0000 21906.4708 -27449.9710 309.5714 -49356.4418 -27261.9411 309.9567 -389.0605 -350.0515 310661.1789 22.7146 23.0797 PRESSURE: 49769500 -536.069 173.474 567.514 173.474 -253.981 -25.0491 567.514 -25.0491 -313.72 GPRESSURE: 49769500 -517.419 22.5237 480.061 114.448 -200.097 -56.3253 409.579 -99.1697 -400.058 PRESSAVG: 49769500 44.7136 17.6064 -65.8485 17.6064 -39.4431 118.629 -65.8485 118.629 43.4355 GPRESSAVG: 49769500 44.7354 15.6001 -63.4993 20.4441 -41.3279 117.417 -64.1795 119.033 43.8791 TIMING: 49769500 CPU: 76924.3, 0.00885339/step Wall: 76924.3, 0.00885339/step, 0.566863 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49769500 1873.7645 10372.1738 6874.4171 83.6616 -67594.8360 -733.9190 0.0000 0.0000 21797.7446 -27326.9934 308.0349 -49124.7380 -27153.7184 309.0855 -367.9235 -372.5244 311857.1330 16.2353 15.7622 PRESSURE: 49770000 -436.901 -165.242 -110.548 -165.242 90.3011 -200.797 -110.548 -200.797 19.9151 GPRESSURE: 49770000 -283.693 131.484 -66.2898 -391.573 129.149 -163.934 -111.86 -436.863 -25.1803 PRESSAVG: 49770000 22.4821 4.72974 -21.2601 4.72974 -29.2289 47.4081 -21.2601 47.4081 0.959363 GPRESSAVG: 49770000 19.6451 3.84928 -21.0798 4.40034 -29.9371 47.9993 -22.0624 44.76 1.94745 TIMING: 49770000 CPU: 76928.7, 0.00881401/step Wall: 76928.7, 0.00881401/step, 0.563118 hours remaining, 3769.664062 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: 49770000 1881.0949 10280.1775 6898.6466 88.3508 -67679.0281 -660.5952 0.0000 0.0000 21954.7319 -27236.6216 310.2534 -49191.3535 -27056.8049 309.8753 -108.8949 -59.9082 311952.1501 -1.9292 -2.7815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49770000 WRITING COORDINATES TO DCD FILE AT STEP 49770000 WRITING COORDINATES TO RESTART FILE AT STEP 49770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49770000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 76931.5 LDB: ============== END OF LOAD BALANCING =============== 76931.5 LDB: =============== DONE WITH MIGRATION ================ 76931.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76931.9 LDB: Largest compute 280 load 0.041850 is 13.9% of average load 0.300314 LDB: Average compute 0.011378 is 3.8% of average load 0.300314 LDB: TIME 76931.9 LOAD: AVG 0.300314 MAX 0.323501 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76931.9 LOAD: AVG 0.300314 MAX 0.323501 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76931.9 LOAD: AVG 0.300314 MAX 0.317772 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76931.9 LDB: =============== DONE WITH MIGRATION ================ 76931.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49770500 -353.262 170.879 194.325 170.879 165.374 -303.692 194.325 -303.692 833.298 GPRESSURE: 49770500 -339.385 134.91 79.9153 165.706 112.054 -289.718 -22.877 -356.606 904.898 PRESSAVG: 49770500 38.2581 116.355 -12.5709 116.355 -88.7231 -28.917 -12.5709 -28.917 17.0379 GPRESSAVG: 49770500 37.8177 117.142 -11.787 115.468 -88.445 -27.7688 -10.9569 -28.2536 16.6784 TIMING: 49770500 CPU: 76933.1, 0.00882271/step Wall: 76933.1, 0.00882271/step, 0.562448 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49770500 1741.4477 10279.5805 6890.4546 78.4266 -67511.3641 -639.5455 0.0000 0.0000 21960.4375 -27200.5628 310.3340 -49161.0003 -27019.7079 311.2152 215.1366 225.8556 311465.8144 -11.1424 -11.3163 PRESSURE: 49771000 -101.754 291.07 -562.341 291.07 476.255 77.4433 -562.341 77.4433 50.8457 GPRESSURE: 49771000 -32.8372 243.133 -426.586 289.745 370.235 197.263 -358.358 -62.247 52.3403 PRESSAVG: 49771000 11.1734 78.0384 -28.2518 78.0384 -7.6329 -54.2181 -28.2518 -54.2181 -1.23719 GPRESSAVG: 49771000 9.3035 76.3467 -28.2354 76.5972 -8.63024 -54.4627 -25.5807 -53.5095 -0.550155 TIMING: 49771000 CPU: 76937.5, 0.00878871/step Wall: 76937.5, 0.00878871/step, 0.55906 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49771000 1834.9111 10280.7982 6877.1931 79.9495 -67972.6598 -381.1204 0.0000 0.0000 22031.1578 -27249.7705 311.3334 -49280.9283 -27085.5075 309.7829 141.7825 129.9128 311559.1618 0.7678 0.0410 PRESSURE: 49771500 575.454 73.2469 50.6217 73.2469 490.779 -19.7455 50.6217 -19.7455 375.696 GPRESSURE: 49771500 683.866 43.3544 106.212 99.2818 484.461 -67.225 26.7683 -73.7297 323.846 PRESSAVG: 49771500 46.16 -26.3306 2.22773 -26.3306 9.16127 -26.3589 2.22773 -26.3589 0.849099 GPRESSAVG: 49771500 46.3553 -24.7891 3.18605 -28.4249 10.573 -26.9849 -1.18918 -28.089 0.392936 TIMING: 49771500 CPU: 76941.9, 0.00876643/step Wall: 76941.9, 0.00876643/step, 0.556425 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49771500 1824.9663 10458.9190 6864.9634 81.9651 -67923.2733 -583.3809 0.0000 0.0000 22051.5255 -27224.3149 311.6212 -49275.8404 -27053.7501 310.2447 480.6433 497.3910 309656.7106 18.7234 19.1071 LDB: ============= START OF LOAD BALANCING ============== 76945.6 LDB: ============== END OF LOAD BALANCING =============== 76945.6 LDB: =============== DONE WITH MIGRATION ================ 76945.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76945.9 LDB: Largest compute 280 load 0.041272 is 13.8% of average load 0.298742 LDB: Average compute 0.011341 is 3.8% of average load 0.298742 LDB: TIME 76945.9 LOAD: AVG 0.298742 MAX 0.329318 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76945.9 LOAD: AVG 0.298742 MAX 0.329318 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76945.9 LOAD: AVG 0.298742 MAX 0.315821 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76946 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 76946 PRESSURE: 49772000 1032.86 238.536 -72.9152 238.536 -179.833 -495.682 -72.9152 -495.682 -27.0688 GPRESSURE: 49772000 713.475 185.383 -135.685 177.327 148.471 -468.497 -188.965 -286.774 -22.2406 PRESSAVG: 49772000 93.3297 18.7474 -11.0827 18.7474 -35.2784 -14.5431 -11.0827 -14.5431 8.97937 GPRESSAVG: 49772000 93.2194 18.9727 -13.0328 16.6041 -35.9027 -14.2758 -9.9383 -15.6425 8.88788 TIMING: 49772000 CPU: 76946.3, 0.00880921/step Wall: 76946.3, 0.00880921/step, 0.557917 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49772000 1871.8107 10285.8840 6878.7599 77.3111 -67887.3415 -668.1284 0.0000 0.0000 21832.8578 -27608.8465 308.5311 -49441.7043 -27427.0666 310.1838 275.3207 279.9020 310248.7794 22.3436 22.0682 PRESSURE: 49772500 -28.3576 13.0453 5.92553 13.0453 113.94 127.243 5.92553 127.243 213.936 GPRESSURE: 49772500 -29.1328 70.0876 66.2746 -45.037 182.892 35.4503 -8.80957 -14.7522 193.862 PRESSAVG: 49772500 44.6603 -22.3119 57.6159 -22.3119 -33.3987 3.76194 57.6159 3.76194 11.4837 GPRESSAVG: 49772500 45.0388 -23.5268 56.2064 -20.235 -34.4841 4.25592 56.8352 1.30236 12.0015 TIMING: 49772500 CPU: 76950.7, 0.00879221/step Wall: 76950.7, 0.00879221/step, 0.555619 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49772500 1899.9512 10392.2797 6863.9889 87.1420 -67876.5375 -655.6411 0.0000 0.0000 21994.7921 -27294.0247 310.8195 -49288.8168 -27128.0192 309.3488 99.8395 115.8735 310502.5422 7.5818 7.5187 PRESSURE: 49773000 312.85 142.057 129.241 142.057 -44.62 216.631 129.241 216.631 437.517 GPRESSURE: 49773000 434.96 73.1572 116.942 284.045 -30.7666 274.569 16.9809 381.002 377.613 PRESSAVG: 49773000 21.1342 20.1802 8.74838 20.1802 9.15637 9.93131 8.74838 9.93131 19.4359 GPRESSAVG: 49773000 20.9532 22.9447 8.26035 19.7177 7.93276 9.74544 7.80623 12.1441 19.5009 TIMING: 49773000 CPU: 76955.1, 0.0087894/step Wall: 76955.1, 0.0087894/step, 0.55422 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49773000 1845.4799 10349.8145 6898.2037 82.7084 -67906.4861 -535.5818 0.0000 0.0000 22048.4778 -27217.3837 311.5782 -49265.8615 -27044.1977 309.9004 235.2489 260.6022 311700.9856 16.5755 16.1290 LDB: ============= START OF LOAD BALANCING ============== 76959.7 LDB: ============== END OF LOAD BALANCING =============== 76959.7 LDB: =============== DONE WITH MIGRATION ================ 76959.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76960 LDB: Largest compute 280 load 0.043233 is 14.4% of average load 0.299586 LDB: Average compute 0.011348 is 3.8% of average load 0.299586 LDB: TIME 76960 LOAD: AVG 0.299586 MAX 0.325084 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76960 LOAD: AVG 0.299586 MAX 0.325084 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76960 LOAD: AVG 0.299586 MAX 0.316763 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76960 LDB: =============== DONE WITH MIGRATION ================ 76960 Info: useSync: 1 useProxySync: 0 PRESSURE: 49773500 357.113 -177.762 54.6868 -177.762 173.731 -72.6196 54.6868 -72.6196 284.901 GPRESSURE: 49773500 194.709 -57.7564 153.727 -138.865 324.58 -358.453 29.7469 -180.939 351.927 PRESSAVG: 49773500 36.5722 -26.6575 20.2719 -26.6575 26.244 -70.1054 20.2719 -70.1054 12.1799 GPRESSAVG: 49773500 38.5366 -27.4287 22.3398 -26.0053 26.0862 -71.5859 20.9561 -69.4694 11.1588 TIMING: 49773500 CPU: 76959.5, 0.00882986/step Wall: 76959.5, 0.00882986/step, 0.555545 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49773500 1879.7822 10309.0953 6812.6606 93.2942 -67931.9890 -380.5547 0.0000 0.0000 21889.4436 -27328.2679 309.3308 -49217.7115 -27153.0720 310.8172 271.9151 290.4052 311199.0531 24.9987 25.2605 PRESSURE: 49774000 -105.702 -450.673 627.177 -450.673 387.571 71.398 627.177 71.398 364.807 GPRESSURE: 49774000 -80.3728 -629.465 460.783 -131.829 351.977 96.4456 447.268 11.0552 378.764 PRESSAVG: 49774000 38.3391 15.7342 18.7302 15.7342 -10.4754 -36.421 18.7302 -36.421 -4.1619 GPRESSAVG: 49774000 36.6493 13.2349 17.9761 16.6375 -8.3078 -33.6903 16.8249 -37.5356 -2.8987 TIMING: 49774000 CPU: 76963.9, 0.00878903/step Wall: 76963.9, 0.00878904/step, 0.551756 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49774000 1865.3541 10433.0078 6838.3462 80.6723 -68061.1922 -434.5304 0.0000 0.0000 21869.3202 -27409.0220 309.0464 -49278.3422 -27232.4011 309.5029 215.5587 216.7894 310158.4618 7.9006 8.4810 PRESSURE: 49774500 120.52 -108.393 -214.203 -108.393 6.94288 -267.498 -214.203 -267.498 793.523 GPRESSURE: 49774500 105.002 -48.0144 -216.531 -135.616 101.644 -205.67 -212.14 -219.551 743.804 PRESSAVG: 49774500 22.2521 35.6939 29.3118 35.6939 14.3628 -8.36628 29.3118 -8.36628 -15.4154 GPRESSAVG: 49774500 23.3099 36.5066 30.1675 35.6281 13.0334 -8.54169 28.0887 -9.1252 -13.672 TIMING: 49774500 CPU: 76968.3, 0.00873763/step Wall: 76968.3, 0.00873763/step, 0.547315 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49774500 1813.8996 10180.6507 6852.8997 89.5911 -67785.4058 -656.5175 0.0000 0.0000 22045.5898 -27459.2924 311.5374 -49504.8822 -27272.1352 309.3747 306.9952 316.8167 311136.9633 7.0665 7.5571 LDB: ============= START OF LOAD BALANCING ============== 76973.7 LDB: ============== END OF LOAD BALANCING =============== 76973.7 LDB: =============== DONE WITH MIGRATION ================ 76973.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76974.1 LDB: Largest compute 2565 load 0.040938 is 13.7% of average load 0.298335 LDB: Average compute 0.011314 is 3.8% of average load 0.298335 LDB: TIME 76974.1 LOAD: AVG 0.298335 MAX 0.322589 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76974.1 LOAD: AVG 0.298335 MAX 0.322589 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76974.1 LOAD: AVG 0.298335 MAX 0.315286 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76974.1 LDB: =============== DONE WITH MIGRATION ================ 76974.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49775000 -432.29 -55.5236 58.2522 -55.5236 -518.598 -73.1761 58.2522 -73.1761 -60.1884 GPRESSURE: 49775000 -361.37 96.9265 -59.4765 -114.636 -501.677 -269.197 44.3464 -101.85 -34.127 PRESSAVG: 49775000 46.927 10.1336 26.9037 10.1336 -38.8344 -28.0167 26.9037 -28.0167 12.2495 GPRESSAVG: 49775000 46.659 11.053 24.8622 9.29586 -38.7735 -25.407 26.7541 -29.9512 14.2479 TIMING: 49775000 CPU: 76972.7, 0.00882904/step Wall: 76972.7, 0.00882904/step, 0.551815 hours remaining, 3769.664062 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: 49775000 1908.8505 10359.5157 6886.3682 83.8491 -67912.1149 -511.0590 0.0000 0.0000 21875.4523 -27309.1381 309.1331 -49184.5905 -27138.3455 308.4026 -337.0254 -299.0579 311839.0043 6.7807 7.3778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49775000 WRITING COORDINATES TO DCD FILE AT STEP 49775000 WRITING COORDINATES TO RESTART FILE AT STEP 49775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49775500 -365.31 280.006 -144.447 280.006 -559.483 -343.69 -144.447 -343.69 -84.0916 GPRESSURE: 49775500 -237.654 282.734 -197.775 442.872 -473.935 -281.265 -16.8893 -223.205 -259.872 PRESSAVG: 49775500 1.95647 98.9505 -10.3711 98.9505 -2.38222 -35.7529 -10.3711 -35.7529 14.9981 GPRESSAVG: 49775500 1.6088 100.834 -7.91004 95.7706 -1.06377 -35.5537 -11.7069 -38.6189 16.6492 TIMING: 49775500 CPU: 76977.1, 0.0087934/step Wall: 76977.1, 0.0087934/step, 0.548366 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49775500 1895.9140 10196.9336 6873.6438 83.5699 -67753.8205 -733.3923 0.0000 0.0000 21812.7434 -27624.4081 308.2469 -49437.1516 -27462.4504 309.3183 -336.2947 -323.8206 311654.4168 4.8575 5.7314 PRESSURE: 49776000 524.973 35.4823 -252.156 35.4823 328.24 -308.259 -252.156 -308.259 331.192 GPRESSURE: 49776000 416.367 -3.98186 -78.0335 14.0007 354.283 -194.228 -244.683 -476.779 474.904 PRESSAVG: 49776000 22.9021 20.2435 13.2642 20.2435 -55.8084 -7.69426 13.2642 -7.69426 -19.1627 GPRESSAVG: 49776000 21.0498 20.043 11.3968 20.6364 -55.3624 -7.95426 13.0865 -7.99178 -22.1442 TIMING: 49776000 CPU: 76981.5, 0.00874351/step Wall: 76981.5, 0.00874351/step, 0.544041 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49776000 1862.1052 10383.8265 6860.9469 90.9422 -67764.1104 -476.9396 0.0000 0.0000 21856.5883 -27186.6409 308.8665 -49043.2292 -27019.4014 309.3517 394.8015 415.1846 311231.5563 -17.3563 -18.8189 PRESSURE: 49776500 26.6739 237.383 279.45 237.383 239.27 -568.337 279.45 -568.337 115.497 GPRESSURE: 49776500 102.143 246.408 80.2187 159.696 100.403 -489.544 289.554 -407.007 248.418 PRESSAVG: 49776500 41.1537 -30.3824 1.75156 -30.3824 -79.0533 4.37258 1.75156 4.37258 -7.89373 GPRESSAVG: 49776500 42.3654 -32.0797 -0.626122 -30.1004 -75.6581 5.38955 1.51032 5.71331 -8.85185 TIMING: 49776500 CPU: 76985.9, 0.00879469/step Wall: 76985.9, 0.00879469/step, 0.546004 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49776500 1816.9244 10374.0727 6802.8314 76.5601 -67609.7937 -691.2213 0.0000 0.0000 21616.9227 -27613.7037 305.4796 -49230.6264 -27435.9423 308.9209 127.1471 150.3210 312007.8699 -15.2644 -14.0482 LDB: ============= START OF LOAD BALANCING ============== 76987.8 LDB: ============== END OF LOAD BALANCING =============== 76987.8 LDB: =============== DONE WITH MIGRATION ================ 76987.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 76988.2 LDB: Largest compute 2547 load 0.039815 is 13.2% of average load 0.300829 LDB: Average compute 0.011365 is 3.8% of average load 0.300829 LDB: TIME 76988.2 LOAD: AVG 0.300829 MAX 0.318381 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 76988.2 LOAD: AVG 0.300829 MAX 0.318381 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 76988.2 LOAD: AVG 0.300829 MAX 0.318381 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 76988.2 LDB: =============== DONE WITH MIGRATION ================ 76988.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49777000 -28.2134 -279.431 378.936 -279.431 -19.6353 -257.285 378.936 -257.285 217.426 GPRESSURE: 49777000 -86.6561 -69.9217 219.83 -376.341 -14.404 -240.375 305.341 -204.203 265.662 PRESSAVG: 49777000 88.6104 -8.22813 -45.7604 -8.22813 -49.1458 -20.3339 -45.7604 -20.3339 28.0185 GPRESSAVG: 49777000 88.7576 -7.87495 -44.3588 -6.29063 -47.6302 -21.2688 -45.9617 -21.366 29.8484 TIMING: 49777000 CPU: 76990.3, 0.00885645/step Wall: 76990.3, 0.00885645/step, 0.548608 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49777000 1834.0411 10384.4717 6887.8323 84.4368 -67902.2642 -521.8294 0.0000 0.0000 21844.1821 -27389.1296 308.6912 -49233.3116 -27222.4926 308.6684 56.5257 54.8672 311056.5991 22.4944 23.6586 PRESSURE: 49777500 2.6011 -7.0642 144.961 -7.0642 -623.95 -83.4622 144.961 -83.4622 148.959 GPRESSURE: 49777500 -69.7913 89.904 199.516 -142.143 -574.002 -145.216 173.297 -189.967 193.558 PRESSAVG: 49777500 30.219 -11.6114 1.38922 -11.6114 -31.7176 -5.34407 1.38922 -5.34407 10.2231 GPRESSAVG: 49777500 30.4294 -13.0479 0.33842 -12.4739 -30.6441 -6.4865 2.39727 -4.171 9.259 TIMING: 49777500 CPU: 76994.7, 0.00878984/step Wall: 76994.7, 0.00878985/step, 0.543261 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49777500 1910.9504 10426.7149 6838.5634 86.3691 -67706.5429 -616.1990 0.0000 0.0000 21859.8441 -27200.3000 308.9125 -49060.1440 -27031.5598 310.1555 -157.4633 -150.0782 312534.7744 2.9082 3.0148 PRESSURE: 49778000 6.28458 -57.9225 -155.718 -57.9225 83.4288 -260.411 -155.718 -260.411 -52.6625 GPRESSURE: 49778000 170.126 12.2372 -169.417 -72.78 -147.232 -198.368 84.064 -460.718 86.7952 PRESSAVG: 49778000 2.75853 69.1175 33.8243 69.1175 -4.49303 19.9768 33.8243 19.9768 35.501 GPRESSAVG: 49778000 4.40153 69.499 32.3942 66.8925 -4.86442 20.5442 33.0863 20.3051 35.4514 TIMING: 49778000 CPU: 76999.1, 0.00878806/step Wall: 76999.1, 0.00878806/step, 0.54193 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49778000 1826.4466 10435.6210 6825.1892 80.3250 -67557.6892 -700.7577 0.0000 0.0000 21886.6572 -27204.2080 309.2914 -49090.8652 -27031.9932 310.6166 12.3503 36.5632 311745.7744 11.2555 11.6628 LDB: ============= START OF LOAD BALANCING ============== 77001.9 LDB: ============== END OF LOAD BALANCING =============== 77001.9 LDB: =============== DONE WITH MIGRATION ================ 77001.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77002.2 LDB: Largest compute 280 load 0.044495 is 14.8% of average load 0.299898 LDB: Average compute 0.011346 is 3.8% of average load 0.299898 LDB: TIME 77002.2 LOAD: AVG 0.299898 MAX 0.317845 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 77002.2 LOAD: AVG 0.299898 MAX 0.317845 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 77002.2 LOAD: AVG 0.299898 MAX 0.317845 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 77002.2 LDB: =============== DONE WITH MIGRATION ================ 77002.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49778500 -177.302 48.5314 62.5363 48.5314 3.44962 -10.9203 62.5363 -10.9203 423.275 GPRESSURE: 49778500 -112.549 -2.38862 193.386 179.939 50.8507 53.3946 -107.649 -94.2809 449.376 PRESSAVG: 49778500 27.6247 -21.4449 77.5528 -21.4449 39.3864 -57.9943 77.5528 -57.9943 19.8198 GPRESSAVG: 49778500 28.3785 -19.8722 76.8816 -22.4466 40.9361 -59.7235 75.654 -59.1756 18.9429 TIMING: 49778500 CPU: 77003.5, 0.00879187/step Wall: 77003.5, 0.00879187/step, 0.540944 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49778500 1911.1296 10320.6517 6802.2147 76.3207 -67642.5337 -531.5212 0.0000 0.0000 21824.2001 -27239.5381 308.4088 -49063.7381 -27072.0290 310.2923 83.1411 129.2260 311734.7660 28.9436 29.4192 PRESSURE: 49779000 -142.504 -12.7584 323.8 -12.7584 522.635 309.908 323.8 309.908 101.693 GPRESSURE: 49779000 -178.484 1.18314 256.88 5.82442 509.15 348.755 175.392 341.995 180.865 PRESSAVG: 49779000 21.0978 1.2199 -32.2593 1.2199 40.71 -35.5641 -32.2593 -35.5641 -6.72993 GPRESSAVG: 49779000 22.6907 1.52671 -29.8384 -0.468579 39.8437 -33.9796 -34.3893 -36.5462 -8.1133 TIMING: 49779000 CPU: 77007.9, 0.00877902/step Wall: 77007.9, 0.00877902/step, 0.538934 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49779000 1856.2983 10401.4552 6867.4571 90.4452 -67854.1369 -566.6160 0.0000 0.0000 21810.0550 -27395.0420 308.2089 -49205.0970 -27220.3143 310.2717 160.6079 170.5104 312514.5017 18.3593 18.1404 PRESSURE: 49779500 -155.427 61.7996 -219.596 61.7996 -588.849 -168.737 -219.596 -168.737 48.0301 GPRESSURE: 49779500 -239.406 69.6871 -118.124 -2.02353 -528.686 -145.797 -220.478 -170.833 131.506 PRESSAVG: 49779500 -26.3317 42.9345 -14.8027 42.9345 -6.38399 -56.0289 -14.8027 -56.0289 17.2494 GPRESSAVG: 49779500 -27.3522 44.1312 -13.049 44.2323 -7.45656 -57.2973 -14.0084 -55.6541 18.5908 TIMING: 49779500 CPU: 77012.2, 0.00875526/step Wall: 77012.2, 0.00875526/step, 0.536259 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49779500 1855.5457 10395.0995 6845.1729 84.1399 -67766.5771 -601.5986 0.0000 0.0000 21707.7237 -27480.4939 306.7628 -49188.2177 -27313.6822 308.5720 -232.0820 -212.1950 310655.5558 -5.1554 -5.4060 LDB: ============= START OF LOAD BALANCING ============== 77015.9 LDB: ============== END OF LOAD BALANCING =============== 77015.9 LDB: =============== DONE WITH MIGRATION ================ 77015.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77016.3 LDB: Largest compute 280 load 0.044399 is 14.8% of average load 0.300180 LDB: Average compute 0.011366 is 3.8% of average load 0.300180 LDB: TIME 77016.3 LOAD: AVG 0.30018 MAX 0.315803 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 77016.3 LOAD: AVG 0.30018 MAX 0.315803 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 77016.3 LOAD: AVG 0.30018 MAX 0.315803 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 77016.3 LDB: =============== DONE WITH MIGRATION ================ 77016.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49780000 -534.952 -87.1269 225.293 -87.1269 -144.583 6.27611 225.293 6.27611 -473.587 GPRESSURE: 49780000 -461.635 19.3027 299.396 131.46 -288.392 7.32219 268.063 179.494 -382.801 PRESSAVG: 49780000 -34.8327 18.9663 25.448 18.9663 28.3292 -23.1043 25.448 -23.1043 11.2294 GPRESSAVG: 49780000 -32.55 17.0069 25.4079 19.0748 29.3047 -20.7794 24.3209 -21.8968 9.11189 TIMING: 49780000 CPU: 77016.6, 0.00877115/step Wall: 77016.6, 0.00877115/step, 0.536015 hours remaining, 3769.664062 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: 49780000 1879.3270 10272.2087 6872.1458 93.2302 -67956.0749 -625.2577 0.0000 0.0000 21989.5006 -27474.9205 310.7447 -49464.4211 -27302.6862 308.8641 -384.3738 -377.6092 310383.1196 1.5753 1.9555 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49780000 WRITING COORDINATES TO DCD FILE AT STEP 49780000 WRITING COORDINATES TO RESTART FILE AT STEP 49780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49780500 543.774 88.8301 -273.13 88.8301 -64.5749 -231.9 -273.13 -231.9 375.83 GPRESSURE: 49780500 536.789 -33.7655 -207.757 30.7825 -21.6121 -209.66 -208.974 -173.361 384.034 PRESSAVG: 49780500 26.3788 4.16357 0.647042 4.16357 -31.9555 -8.04391 0.647042 -8.04391 -7.11873 GPRESSAVG: 49780500 24.0531 2.47502 3.84744 3.62306 -32.5292 -8.11683 -0.89874 -8.20163 -6.28471 TIMING: 49780500 CPU: 77021, 0.00883448/step Wall: 77021, 0.00883448/step, 0.538658 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49780500 1845.7673 10448.9970 6857.7729 88.2538 -68090.5607 -411.4277 0.0000 0.0000 21935.5896 -27325.6079 309.9829 -49261.1975 -27158.9264 309.1530 285.0099 299.7369 310838.2475 -4.2318 -4.9203 PRESSURE: 49781000 345.488 -111.76 -218.942 -111.76 159.766 141.709 -218.942 141.709 237.259 GPRESSURE: 49781000 342.456 112.206 -214.423 -64.4232 165.514 19.4059 -148.476 127.461 219.539 PRESSAVG: 49781000 48.0253 42.9215 40.0706 42.9215 -118.455 -8.66401 40.0706 -8.66401 -29.9424 GPRESSAVG: 49781000 46.832 45.0367 39.5966 43.9497 -119.964 -7.40391 42.7533 -7.30913 -29.752 TIMING: 49781000 CPU: 77025.4, 0.00882172/step Wall: 77025.4, 0.00882172/step, 0.536655 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49781000 1894.7912 10362.0432 6867.0457 93.7379 -67806.4166 -655.8292 0.0000 0.0000 22033.3297 -27211.2981 311.3641 -49244.6278 -27038.5038 310.3201 247.5041 242.5031 309679.7664 -33.4574 -34.2946 LDB: ============= START OF LOAD BALANCING ============== 77030 LDB: ============== END OF LOAD BALANCING =============== 77030 LDB: =============== DONE WITH MIGRATION ================ 77030 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77030.4 LDB: Largest compute 280 load 0.039472 is 13.2% of average load 0.299813 LDB: Average compute 0.011378 is 3.8% of average load 0.299813 LDB: TIME 77030.4 LOAD: AVG 0.299813 MAX 0.323202 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 77030.4 LOAD: AVG 0.299813 MAX 0.323202 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 77030.4 LOAD: AVG 0.299813 MAX 0.317694 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 77030.4 LDB: =============== DONE WITH MIGRATION ================ 77030.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49781500 -304.636 -42.5439 -93.0008 -42.5439 -15.4561 -306.326 -93.0008 -306.326 105.197 GPRESSURE: 49781500 -188.16 57.6746 -81.9817 -61.7826 137.924 -417.706 40.0823 -397.605 -77.9105 PRESSAVG: 49781500 78.0704 -47.5236 23.4793 -47.5236 -4.61105 -14.2365 23.4793 -14.2365 15.6268 GPRESSAVG: 49781500 79.752 -48.1068 25.4525 -46.81 -4.62948 -12.9362 22.9804 -14.6064 17.3773 TIMING: 49781500 CPU: 77029.9, 0.00884611/step Wall: 77029.9, 0.00884611/step, 0.53691 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49781500 1892.0282 10561.3078 6789.7548 86.3733 -67816.4749 -652.3068 0.0000 0.0000 22008.7395 -27130.5782 311.0166 -49139.3176 -26956.4116 311.0584 -71.6316 -42.7154 309500.8121 29.6954 30.8333 PRESSURE: 49782000 -467.09 7.39064 25.6941 7.39064 69.9441 262.311 25.6941 262.311 -160.356 GPRESSURE: 49782000 -409.799 82.6256 25.9053 -84.9384 10.064 293.205 216.173 118.591 -125.541 PRESSAVG: 49782000 38.3734 46.1793 -104.242 46.1793 -60.372 -12.5819 -104.242 -12.5819 -23.2495 GPRESSAVG: 49782000 39.6136 45.2096 -104.28 46.7494 -62.0273 -14.8565 -104.086 -11.2745 -22.409 TIMING: 49782000 CPU: 77034.3, 0.00879622/step Wall: 77034.3, 0.00879622/step, 0.53266 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49782000 1851.5110 10391.2372 6861.4805 69.0636 -67714.6387 -613.6654 0.0000 0.0000 21912.6174 -27242.3944 309.6583 -49155.0118 -27068.5783 311.4979 -185.8338 -175.0920 311840.0340 -15.0827 -14.9409 PRESSURE: 49782500 442.365 11.4898 -309.452 11.4898 -78.2874 -82.2239 -309.452 -82.2239 -670.611 GPRESSURE: 49782500 333.189 99.0274 -333.452 135.535 76.3059 -153.599 -271.975 3.31478 -648.579 PRESSAVG: 49782500 28.5852 18.2787 14.3028 18.2787 -33.1933 -19.354 14.3028 -19.354 -11.1657 GPRESSAVG: 49782500 29.3442 17.409 12.7949 18.445 -34.0733 -21.3626 15.6105 -17.453 -11.9074 TIMING: 49782500 CPU: 77038.7, 0.00879812/step Wall: 77038.7, 0.00879812/step, 0.531553 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49782500 1911.1163 10449.3974 6859.9811 83.2941 -67747.3244 -678.0544 0.0000 0.0000 21901.5147 -27220.0753 309.5014 -49121.5900 -27051.9875 310.0365 -102.1778 -79.6947 310522.9805 -5.2579 -5.5455 LDB: ============= START OF LOAD BALANCING ============== 77044.1 LDB: ============== END OF LOAD BALANCING =============== 77044.1 LDB: =============== DONE WITH MIGRATION ================ 77044.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77044.5 LDB: Largest compute 280 load 0.044575 is 14.9% of average load 0.300154 LDB: Average compute 0.011379 is 3.8% of average load 0.300154 LDB: TIME 77044.5 LOAD: AVG 0.300154 MAX 0.328691 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 77044.5 LOAD: AVG 0.300154 MAX 0.328691 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 77044.5 LOAD: AVG 0.300154 MAX 0.31769 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 77044.5 LDB: =============== DONE WITH MIGRATION ================ 77044.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49783000 558.391 -179.401 -95.7418 -179.401 32.8346 113.412 -95.7418 113.412 441.607 GPRESSURE: 49783000 699.536 76.0977 -135.136 -116.825 8.01314 57.5349 86.8002 262.838 451.343 PRESSAVG: 49783000 48.6465 -14.8178 -29.074 -14.8178 -17.6954 -36.4382 -29.074 -36.4382 -0.836759 GPRESSAVG: 49783000 48.6807 -14.647 -29.4017 -13.2654 -19.7001 -34.8545 -31.2956 -39.195 -0.337661 TIMING: 49783000 CPU: 77043.1, 0.00886695/step Wall: 77043.1, 0.00886695/step, 0.53448 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49783000 1900.5776 10369.3825 6884.4113 72.5622 -67687.4168 -583.1645 0.0000 0.0000 22065.5999 -26978.0480 311.8201 -49043.6479 -26809.6985 311.8322 344.2774 386.2974 309773.7542 10.0381 9.5477 PRESSURE: 49783500 90.1408 -24.4076 -676.609 -24.4076 32.6081 -506.135 -676.609 -506.135 139.205 GPRESSURE: 49783500 71.6777 -17.8528 -463.152 156.947 213.511 -483.47 -437.601 -461.728 102.43 PRESSAVG: 49783500 87.674 -17.6865 -18.6448 -17.6865 -107.515 -28.2758 -18.6448 -28.2758 16.2074 GPRESSAVG: 49783500 85.2375 -18.4997 -20.3805 -17.8044 -109.009 -28.3371 -17.7584 -27.037 16.1711 TIMING: 49783500 CPU: 77047.5, 0.00882265/step Wall: 77047.5, 0.00882265/step, 0.530584 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49783500 1855.9513 10279.7852 6881.6082 80.0688 -68068.8516 -497.0676 0.0000 0.0000 22082.3501 -27386.1557 312.0568 -49468.5058 -27210.3098 310.7125 87.3181 129.2062 309787.4067 -1.2113 -2.5336 PRESSURE: 49784000 221.121 -78.8908 -685.096 -78.8908 258.95 -265.24 -685.096 -265.24 -34.0717 GPRESSURE: 49784000 259.111 93.4073 -577.913 -13.8901 253.443 -30.3912 -620.044 -178.001 28.5675 PRESSAVG: 49784000 16.6163 0.9556 -29.992 0.9556 -40.3877 33.9085 -29.992 33.9085 54.8248 GPRESSAVG: 49784000 18.1048 2.64733 -27.5687 1.14567 -39.1239 34.1483 -29.1116 32.6074 53.8613 TIMING: 49784000 CPU: 77051.9, 0.00879306/step Wall: 77051.9, 0.00879306/step, 0.527584 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49784000 1882.2757 10382.3923 6924.6823 91.4690 -68029.5179 -595.8767 0.0000 0.0000 21979.8703 -27364.7049 310.6086 -49344.5752 -27188.4780 309.6294 148.6663 180.3739 310964.8790 10.3511 10.9474 PRESSURE: 49784500 -299.736 227.186 -37.688 227.186 -174.512 -36.8573 -37.688 -36.8573 -95.1156 GPRESSURE: 49784500 -37.8502 326.577 -23.2692 243.974 -168.758 -64.33 68.4178 -9.01391 -285.392 PRESSAVG: 49784500 24.7119 -21.784 -44.3364 -21.784 -31.4784 80.3473 -44.3364 80.3473 -18.7631 GPRESSAVG: 49784500 26.3103 -22.0925 -45.7983 -23.6053 -31.7964 80.9265 -43.5838 79.5857 -18.8164 TIMING: 49784500 CPU: 77056.3, 0.00878415/step Wall: 77056.3, 0.00878415/step, 0.525829 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49784500 1869.2409 10289.4854 6825.0839 75.5173 -67678.3706 -661.6940 0.0000 0.0000 21945.5236 -27335.2136 310.1233 -49280.7372 -27161.6449 309.4910 -189.7878 -164.0001 310461.9902 -8.5099 -8.1008 LDB: ============= START OF LOAD BALANCING ============== 77058.2 LDB: ============== END OF LOAD BALANCING =============== 77058.2 LDB: =============== DONE WITH MIGRATION ================ 77058.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77058.6 LDB: Largest compute 280 load 0.041555 is 13.8% of average load 0.300354 LDB: Average compute 0.011358 is 3.8% of average load 0.300354 LDB: TIME 77058.6 LOAD: AVG 0.300354 MAX 0.32362 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 77058.6 LOAD: AVG 0.300354 MAX 0.32362 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 77058.6 LOAD: AVG 0.300354 MAX 0.31774 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 77058.6 LDB: =============== DONE WITH MIGRATION ================ 77058.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49785000 -456.05 -106.858 207.405 -106.858 328.447 -114.41 207.405 -114.41 -180.585 GPRESSURE: 49785000 -393.98 9.65016 190.435 -0.574215 388.196 -142.466 230.592 -63.8427 -249.801 PRESSAVG: 49785000 11.3796 -11.2524 -23.8789 -11.2524 -13.4831 56.2315 -23.8789 56.2315 22.8124 GPRESSAVG: 49785000 10.7098 -11.9137 -23.6696 -12.2844 -13.7749 56.6518 -24.5321 58.5681 22.7086 TIMING: 49785000 CPU: 77060.7, 0.00882293/step Wall: 77060.7, 0.00882293/step, 0.526925 hours remaining, 3769.664062 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: 49785000 1841.0726 10236.2015 6873.5240 88.3582 -67782.9771 -746.9336 0.0000 0.0000 22021.7961 -27468.9582 311.2011 -49490.7543 -27282.5985 309.2977 -102.7294 -85.1949 311050.0981 6.9030 6.5478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49785000 WRITING COORDINATES TO DCD FILE AT STEP 49785000 WRITING COORDINATES TO RESTART FILE AT STEP 49785000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49785500 -134.19 -57.0057 -249.608 -57.0057 -114.995 -37.0668 -249.608 -37.0668 99.7309 GPRESSURE: 49785500 25.5714 -180.759 -165.674 -134.155 -146.623 -119.63 -145.87 -47.9432 -9.20622 PRESSAVG: 49785500 -10.6975 -15.9177 -48.4187 -15.9177 -35.2301 -62.9487 -48.4187 -62.9487 -21.3419 GPRESSAVG: 49785500 -8.0905 -16.0709 -47.4439 -19.1497 -36.6278 -63.0448 -48.5439 -60.2088 -20.7324 TIMING: 49785500 CPU: 77065.1, 0.00884585/step Wall: 77065.1, 0.00884585/step, 0.527065 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49785500 1870.5596 10373.3626 6831.0635 85.9939 -67878.8937 -493.5180 0.0000 0.0000 21823.7087 -27387.7234 308.4018 -49211.4321 -27220.5185 310.1756 -49.8182 -43.4194 312294.3576 -22.4232 -21.8169 PRESSURE: 49786000 -23.4077 116.988 512.149 116.988 303.216 -115.077 512.149 -115.077 900.545 GPRESSURE: 49786000 118.325 93.8886 647.99 49.1732 187.075 -98.8798 612.847 21.4679 941.742 PRESSAVG: 49786000 -31.4767 23.9645 -9.7376 23.9645 41.3813 -23.6132 -9.7376 -23.6132 14.5273 GPRESSAVG: 49786000 -29.6601 23.7843 -10.167 24.6457 42.8961 -23.2804 -8.70187 -23.3826 15.4454 TIMING: 49786000 CPU: 77069.5, 0.00882212/step Wall: 77069.5, 0.00882212/step, 0.524426 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49786000 1887.9974 10349.2255 6862.3899 87.8145 -68061.5790 -446.6543 0.0000 0.0000 22035.5904 -27285.2157 311.3961 -49320.8060 -27115.4700 309.7560 393.4510 415.7143 309551.7826 8.1440 9.5605 LDB: ============= START OF LOAD BALANCING ============== 77072.4 LDB: ============== END OF LOAD BALANCING =============== 77072.4 LDB: =============== DONE WITH MIGRATION ================ 77072.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77072.7 LDB: Largest compute 280 load 0.044030 is 14.7% of average load 0.300463 LDB: Average compute 0.011346 is 3.8% of average load 0.300463 LDB: TIME 77072.7 LOAD: AVG 0.300463 MAX 0.323702 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 77072.7 LOAD: AVG 0.300463 MAX 0.323702 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 77072.7 LOAD: AVG 0.300463 MAX 0.317926 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 77072.8 LDB: =============== DONE WITH MIGRATION ================ 77072.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49786500 -178.444 168.603 0.398168 168.603 477.81 -81.4434 0.398168 -81.4434 445.229 GPRESSURE: 49786500 -143.277 183.114 -165.797 86.4007 593.173 -75.6281 -188.983 -289.008 398.53 PRESSAVG: 49786500 24.5131 -3.31 15.3576 -3.31 42.3148 -18.2037 15.3576 -18.2037 -19.5125 GPRESSAVG: 49786500 25.5005 -2.05241 17.2346 -4.69574 44.0856 -17.2504 15.7548 -19.1498 -19.0407 TIMING: 49786500 CPU: 77074, 0.00892671/step Wall: 77074, 0.00892671/step, 0.529404 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49786500 1876.1074 10304.1938 6868.9057 89.2246 -67704.9628 -620.9001 0.0000 0.0000 21941.8520 -27245.5794 310.0714 -49187.4314 -27075.9286 310.5579 248.1982 282.8086 310682.8870 15.7718 16.8485 PRESSURE: 49787000 112.408 409.492 -75.499 409.492 80.6052 110.128 -75.499 110.128 -39.5784 GPRESSURE: 49787000 75.3363 570.37 -114.06 352.279 132.141 16.0451 -150.489 179.837 -40.6639 PRESSAVG: 49787000 -20.1937 57.0587 -46.408 57.0587 36.8668 26.1242 -46.408 26.1242 -1.42831 GPRESSAVG: 49787000 -20.4062 56.906 -47.2876 60.1508 36.6003 26.2564 -42.9897 26.3027 0.200394 TIMING: 49787000 CPU: 77078.5, 0.00890876/step Wall: 77078.5, 0.00890876/step, 0.527101 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49787000 1891.9126 10535.3472 6947.9572 83.5150 -67709.4581 -705.8298 0.0000 0.0000 21872.9496 -27083.6062 309.0977 -48956.5558 -26912.1471 310.9092 51.1450 55.6044 311756.3312 5.0816 5.4648 PRESSURE: 49787500 -6.42888 -481.889 121.017 -481.889 46.824 130.139 121.017 130.139 -12.3552 GPRESSURE: 49787500 -92.5942 -306.688 192.088 -293.086 206.993 113.621 62.8698 82.9467 -67.8536 PRESSAVG: 49787500 28.6321 -7.14148 -24.0563 -7.14148 -52.2841 -11.3112 -24.0563 -11.3112 30.2016 GPRESSAVG: 49787500 28.1297 -7.74649 -23.0969 -7.0383 -51.0915 -9.24815 -27.7559 -10.0378 30.4787 TIMING: 49787500 CPU: 77082.9, 0.00888704/step Wall: 77082.9, 0.00888704/step, 0.524582 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49787500 1844.5819 10305.9002 6885.2135 76.5891 -67751.7134 -644.8028 0.0000 0.0000 21930.4477 -27353.7838 309.9102 -49284.2315 -27186.3014 309.5709 9.3466 15.5150 311579.2248 2.1832 2.5057 LDB: ============= START OF LOAD BALANCING ============== 77086.7 LDB: ============== END OF LOAD BALANCING =============== 77086.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77086.7 LDB: ============= START OF LOAD BALANCING ============== 77087 LDB: Largest compute 2549 load 0.042152 is 14.1% of average load 0.299173 LDB: Average compute 0.011295 is 3.8% of average load 0.299173 LDB: TIME 77087 LOAD: AVG 0.299173 MAX 0.324673 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 77087 LOAD: AVG 0.299173 MAX 0.324673 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 77087 LOAD: AVG 0.299173 MAX 0.316977 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 77087 LDB: =============== DONE WITH MIGRATION ================ 77087 Info: useSync: 1 useProxySync: 0 PRESSURE: 49788000 41.8077 176.023 270.592 176.023 -13.9597 250.794 270.592 250.794 822.182 GPRESSURE: 49788000 109.91 104.564 211.889 181.673 -9.93568 238.438 -58.9262 465.44 853.851 PRESSAVG: 49788000 61.006 -37.4184 -58.0828 -37.4184 -82.7765 23.0531 -58.0828 23.0531 -13.9531 GPRESSAVG: 49788000 60.1547 -38.0799 -59.5396 -37.9857 -82.7273 22.8763 -57.9169 24.0105 -13.8417 TIMING: 49788000 CPU: 77087.4, 0.00898242/step Wall: 77087.4, 0.00898242/step, 0.528965 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49788000 1885.0521 10288.3621 6844.1263 82.6705 -67875.3604 -528.4349 0.0000 0.0000 22039.6123 -27263.9719 311.4529 -49303.5842 -27088.1773 309.9527 283.3433 317.9416 311689.6986 -11.9079 -12.1381 PRESSURE: 49788500 -723.805 262.792 -225.884 262.792 -185.453 40.2808 -225.884 40.2808 86.522 GPRESSURE: 49788500 -599.168 280.833 -374.7 119.755 -262.019 45.6877 65.9807 -44.4448 21.4484 PRESSAVG: 49788500 10.9284 -9.07261 -16.0645 -9.07261 -71.8735 63.9938 -16.0645 63.9938 -21.4278 GPRESSAVG: 49788500 11.1028 -10.4873 -14.0438 -8.48599 -70.4361 61.5642 -14.2382 62.2357 -20.9261 TIMING: 49788500 CPU: 77091.9, 0.00892729/step Wall: 77091.9, 0.00892729/step, 0.524478 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49788500 1917.6620 10381.0551 6826.5937 88.9745 -67705.0080 -722.5565 0.0000 0.0000 22029.3615 -27183.9175 311.3080 -49213.2790 -27010.5881 310.0796 -274.2453 -279.9131 312669.8801 -27.4576 -26.7531 PRESSURE: 49789000 -188.647 426.89 -130.305 426.89 372.279 -159.462 -130.305 -159.462 -233.879 GPRESSURE: 49789000 5.77084 218.648 -341.536 340.834 266.859 -139.156 59.275 -254.732 -237.342 PRESSAVG: 49789000 42.1992 -10.0539 10.0895 -10.0539 -15.5687 9.60757 10.0895 9.60757 32.4161 GPRESSAVG: 49789000 41.0442 -10.0504 10.6079 -11.0687 -15.6365 9.6204 7.6605 11.1662 32.9717 TIMING: 49789000 CPU: 77096.3, 0.00884171/step Wall: 77096.3, 0.00884172/step, 0.518223 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49789000 1885.4415 10437.3145 6858.2664 95.1240 -67860.6004 -567.3040 0.0000 0.0000 21990.8487 -27160.9094 310.7638 -49151.7581 -26983.9836 311.3381 -16.7493 11.7626 311183.8138 19.6822 19.4598 LDB: ============= START OF LOAD BALANCING ============== 77100.9 LDB: ============== END OF LOAD BALANCING =============== 77100.9 LDB: =============== DONE WITH MIGRATION ================ 77100.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77101.2 LDB: Largest compute 280 load 0.039154 is 13.1% of average load 0.299246 LDB: Average compute 0.011339 is 3.8% of average load 0.299246 LDB: TIME 77101.2 LOAD: AVG 0.299246 MAX 0.326945 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3769.66 MB LDB: TIME 77101.2 LOAD: AVG 0.299246 MAX 0.326945 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: TIME 77101.2 LOAD: AVG 0.299246 MAX 0.317146 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3769.66 MB LDB: ============== END OF LOAD BALANCING =============== 77101.2 LDB: =============== DONE WITH MIGRATION ================ 77101.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49789500 -248.925 -168.029 -278.711 -168.029 -624.369 371.754 -278.711 371.754 -215.336 GPRESSURE: 49789500 -315.36 -307.473 -277.047 -150.753 -493.89 383.823 -80.192 357.441 -230.273 PRESSAVG: 49789500 20.1458 13.2064 -87.0236 13.2064 15.4693 -41.1261 -87.0236 -41.1261 -30.459 GPRESSAVG: 49789500 22.4142 13.6808 -89.05 10.8543 14.4925 -39.5006 -86.7862 -40.981 -31.6421 TIMING: 49789500 CPU: 77100.7, 0.00886518/step Wall: 77100.7, 0.00886518/step, 0.518367 hours remaining, 3769.664062 MB of memory in use. ENERGY: 49789500 1859.8210 10376.3216 6840.8285 83.2600 -67998.8082 -614.2058 0.0000 0.0000 22082.1714 -27370.6115 312.0543 -49452.7829 -27196.0710 309.7172 -362.8768 -346.5078 311795.0873 1.7187 1.7549 WRITING COORDINATES TO DCD FILE AT STEP 49790000 WRITING COORDINATES TO RESTART FILE AT STEP 49790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49790000 269.176 76.2111 -219.727 76.2111 405.622 77.5975 -219.727 77.5975 159.046 GPRESSURE: 49790000 380.033 55.6828 -190.093 102.289 426.122 176.369 -171.9 -2.45629 100.21 PRESSAVG: 49790000 9.36909 42.3914 -7.8321 42.3914 4.68312 77.8769 -7.8321 77.8769 -9.06031 GPRESSAVG: 49790000 8.38596 43.5464 -6.1271 42.3097 5.39685 77.0892 -9.93416 77.9624 -9.7782 TIMING: 49790000 CPU: 77105.2, 0.00888214/step Wall: 77105.2, 0.00888213/step, 0.518124 hours remaining, 3775.664062 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: 49790000 1841.4784 10269.7947 6859.8519 82.0749 -67932.6110 -369.7893 0.0000 0.0000 21958.1565 -27291.0440 310.3018 -49249.2004 -27121.3184 309.4587 277.9484 302.1216 311523.3618 1.6640 1.3349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49790000 PRESSURE: 49790500 -225.451 100.069 130.882 100.069 -460.449 400.004 130.882 400.004 -374.406 GPRESSURE: 49790500 -93.3387 263.097 235.604 152.066 -430.847 341.07 -123.245 453.174 -465.023 PRESSAVG: 49790500 -59.6094 9.95908 -9.47886 9.95908 61.7604 44.6262 -9.47886 44.6262 32.4102 GPRESSAVG: 49790500 -60.4348 8.77063 -9.17731 12.9457 60.3391 45.3884 -10.5499 44.0039 33.3938 TIMING: 49790500 CPU: 77109.6, 0.0088584/step Wall: 77109.6, 0.0088584/step, 0.51551 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49790500 1844.9876 10383.3040 6831.4591 92.6187 -68143.5912 -289.6075 0.0000 0.0000 21775.7206 -27505.1087 307.7237 -49280.8293 -27337.4175 308.7615 -353.4351 -329.7362 312551.0685 11.5204 11.0994 LDB: ============= START OF LOAD BALANCING ============== 77115.1 LDB: ============== END OF LOAD BALANCING =============== 77115.1 LDB: =============== DONE WITH MIGRATION ================ 77115.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77115.5 LDB: Largest compute 280 load 0.043021 is 14.3% of average load 0.300050 LDB: Average compute 0.011364 is 3.8% of average load 0.300050 LDB: TIME 77115.5 LOAD: AVG 0.30005 MAX 0.323603 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77115.5 LOAD: AVG 0.30005 MAX 0.323603 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77115.5 LOAD: AVG 0.30005 MAX 0.317275 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77115.5 LDB: =============== DONE WITH MIGRATION ================ 77115.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49791000 -647.631 23.1458 68.459 23.1458 72.6515 228.579 68.459 228.579 -238.322 GPRESSURE: 49791000 -489.336 20.8869 69.5066 -82.2036 25.5299 103.834 113.212 104.023 -296.396 PRESSAVG: 49791000 -98.6321 24.5606 13.7508 24.5606 43.4738 20.0192 13.7508 20.0192 15.9305 GPRESSAVG: 49791000 -98.7038 23.7537 10.6782 23.2188 42.5049 20.1726 16.2953 20.6006 16.4878 TIMING: 49791000 CPU: 77114.1, 0.00894158/step Wall: 77114.1, 0.00894158/step, 0.519108 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49791000 1886.0463 10298.3499 6818.5024 76.7054 -67801.9382 -587.7666 0.0000 0.0000 21908.3835 -27401.7172 309.5984 -49310.1007 -27223.0171 308.9697 -271.1005 -253.4007 311994.3903 -13.0759 -13.2371 PRESSURE: 49791500 503.512 -130.939 58.3067 -130.939 89.3863 142.969 58.3067 142.969 32.7084 GPRESSURE: 49791500 574.792 -82.3283 123.45 -162.539 207.303 -86.0354 -23.7851 83.4778 -129.204 PRESSAVG: 49791500 -79.5635 -73.1792 66.4222 -73.1792 106.34 58.5726 66.4222 58.5726 -36.9254 GPRESSAVG: 49791500 -80.1372 -71.0443 69.4514 -72.4817 106.087 58.5821 68.039 57.2257 -36.7 TIMING: 49791500 CPU: 77118.5, 0.00886918/step Wall: 77118.5, 0.00886918/step, 0.513673 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49791500 1875.4563 10254.9120 6824.5320 80.8826 -68076.7680 -370.3756 0.0000 0.0000 22026.3962 -27384.9644 311.2661 -49411.3606 -27211.6602 309.1876 208.5356 217.6304 310999.6794 -3.3829 -3.5835 PRESSURE: 49792000 -966.011 -18.9496 -6.24629 -18.9496 211.971 99.8539 -6.24629 99.8539 94.2248 GPRESSURE: 49792000 -759.496 86.7104 -38.6829 3.26686 15.4909 73.1806 -65.3666 40.687 170.616 PRESSAVG: 49792000 36.6683 23.1211 22.5206 23.1211 -36.2752 47.0818 22.5206 47.0818 -11.367 GPRESSAVG: 49792000 36.3864 22.4607 20.1985 24.2194 -36.9221 46.2947 20.5751 44.544 -11.2085 TIMING: 49792000 CPU: 77122.9, 0.00891547/step Wall: 77122.9, 0.00891547/step, 0.515116 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49792000 1833.9710 10405.3280 6878.1676 98.2992 -67858.3864 -650.8269 0.0000 0.0000 22141.0822 -27152.3652 312.8868 -49293.4475 -26987.2086 310.2726 -219.9384 -191.1299 310161.5806 -3.6580 -3.9147 PRESSURE: 49792500 -278.459 -10.0325 206.368 -10.0325 339.92 81.6248 206.368 81.6248 93.8207 GPRESSURE: 49792500 -113.783 -39.3586 125.997 80.9816 246.094 84.6448 462.987 36.8456 26.5216 PRESSAVG: 49792500 3.42436 -18.7799 -29.8459 -18.7799 -10.0686 -32.462 -29.8459 -32.462 31.1955 GPRESSAVG: 49792500 4.01637 -18.3657 -28.8706 -17.8081 -9.66325 -32.7626 -28.6041 -31.7063 31.7588 TIMING: 49792500 CPU: 77127.4, 0.008903/step Wall: 77127.4, 0.008903/step, 0.513159 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49792500 1827.2545 10328.8210 6832.9338 88.3677 -67743.8501 -658.6047 0.0000 0.0000 22116.4929 -27208.5851 312.5393 -49325.0780 -27041.3655 310.9017 51.7605 52.9441 310731.7417 8.1837 8.7040 LDB: ============= START OF LOAD BALANCING ============== 77129.3 LDB: ============== END OF LOAD BALANCING =============== 77129.3 LDB: =============== DONE WITH MIGRATION ================ 77129.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77129.7 LDB: Largest compute 280 load 0.041618 is 13.9% of average load 0.299899 LDB: Average compute 0.011376 is 3.8% of average load 0.299899 LDB: TIME 77129.7 LOAD: AVG 0.299899 MAX 0.32545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77129.7 LOAD: AVG 0.299899 MAX 0.32545 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77129.7 LOAD: AVG 0.299899 MAX 0.317546 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77129.7 LDB: =============== DONE WITH MIGRATION ================ 77129.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49793000 142.05 -89.6078 135.714 -89.6078 -386.022 619.284 135.714 619.284 595.897 GPRESSURE: 49793000 74.3122 -67.2565 118.006 -145.218 -393.548 496.508 67.4077 680.741 711.675 PRESSAVG: 49793000 5.47967 -26.7517 5.87285 -26.7517 -27.0924 15.6913 5.87285 15.6913 -25.7764 GPRESSAVG: 49793000 5.86873 -27.9665 6.30242 -26.8213 -26.8953 16.9724 4.98831 15.6688 -25.1901 TIMING: 49793000 CPU: 77131.8, 0.00886768/step Wall: 77131.8, 0.00886768/step, 0.509892 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49793000 1886.6562 10400.4626 6856.4787 96.4171 -67648.8178 -697.1590 0.0000 0.0000 22016.7348 -27089.2274 311.1296 -49105.9622 -26923.8609 310.3031 117.3085 130.8128 311687.3074 -15.7964 -15.4056 PRESSURE: 49793500 101.105 -145.16 124.499 -145.16 179.811 -54.4241 124.499 -54.4241 265.006 GPRESSURE: 49793500 230.067 -93.342 -55.3136 32.5914 94.2433 81.2667 11.8535 -10.9296 324.197 PRESSAVG: 49793500 -29.5344 -19.9194 32.0405 -19.9194 26.3791 60.7333 32.0405 60.7333 25.4591 GPRESSAVG: 49793500 -26.8761 -18.8897 30.9789 -20.7083 25.132 60.8967 30.801 62.3574 25.6409 TIMING: 49793500 CPU: 77136.2, 0.00881442/step Wall: 77136.2, 0.00881442/step, 0.505605 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49793500 1898.1160 10314.4516 6908.9049 85.7650 -67856.6702 -422.7865 0.0000 0.0000 21956.0917 -27116.1276 310.2726 -49072.2192 -26941.3647 311.5439 181.9739 216.1690 311002.7611 7.4346 7.9656 PRESSURE: 49794000 75.7625 -280.766 -241.216 -280.766 -530.121 77.1423 -241.216 77.1423 -142.87 GPRESSURE: 49794000 -120.814 -312.198 -281.947 -182.554 -302.642 -81.0852 -250.912 136.01 -143.609 PRESSAVG: 49794000 44.4514 -55.3923 14.9782 -55.3923 -13.9868 -4.0758 14.9782 -4.0758 -6.69175 GPRESSAVG: 49794000 42.9544 -54.7494 15.9945 -55.081 -12.1789 -5.91867 13.7534 -3.76027 -8.19011 TIMING: 49794000 CPU: 77140.7, 0.00889492/step Wall: 77140.7, 0.00889492/step, 0.508987 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49794000 1846.2461 10254.9776 6845.8292 90.9011 -67620.0630 -609.0689 0.0000 0.0000 22091.2845 -27099.8935 312.1831 -49191.1780 -26916.8239 312.6615 -199.0763 -189.0218 312244.7256 7.9243 7.5285 LDB: ============= START OF LOAD BALANCING ============== 77143.5 LDB: ============== END OF LOAD BALANCING =============== 77143.5 LDB: =============== DONE WITH MIGRATION ================ 77143.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77143.9 LDB: Largest compute 280 load 0.041625 is 13.9% of average load 0.298766 LDB: Average compute 0.011333 is 3.8% of average load 0.298766 LDB: TIME 77143.9 LOAD: AVG 0.298766 MAX 0.318345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77143.9 LOAD: AVG 0.298766 MAX 0.318345 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77143.9 LOAD: AVG 0.298766 MAX 0.314908 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77143.9 LDB: =============== DONE WITH MIGRATION ================ 77143.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49794500 272.584 -221.673 432.361 -221.673 82.7628 -169.904 432.361 -169.904 -419.225 GPRESSURE: 49794500 178.195 -245.955 424.945 -256.928 260.525 -86.5887 391.629 29.9934 -446.605 PRESSAVG: 49794500 48.0365 -79.23 50.8414 -79.23 -8.72854 9.97856 50.8414 9.97856 43.5332 GPRESSAVG: 49794500 47.6068 -76.2123 52.5081 -79.8023 -9.27489 9.08758 51.2574 9.76375 43.1223 TIMING: 49794500 CPU: 77145.1, 0.0088747/step Wall: 77145.1, 0.0088747/step, 0.506597 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49794500 1824.8540 10479.6300 6837.3898 79.1033 -67752.1155 -686.8729 0.0000 0.0000 21910.9295 -27307.0818 309.6344 -49218.0114 -27139.2319 310.0906 -21.2929 -2.6286 310275.3229 27.6137 27.1514 WRITING COORDINATES TO DCD FILE AT STEP 49795000 WRITING COORDINATES TO RESTART FILE AT STEP 49795000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49795000 -1239.2 -199.55 -1.46232 -199.55 -359.847 137.477 -1.46232 137.477 1.82298 GPRESSURE: 49795000 -1082.78 -5.47094 42.8934 -103.453 -455.369 42.7333 -153.72 118.485 0.572927 PRESSAVG: 49795000 8.10359 -49.2941 34.6366 -49.2941 -58.1887 44.1423 34.6366 44.1423 2.29899 GPRESSAVG: 49795000 7.46714 -48.9102 31.5962 -50.9072 -57.3953 44.5451 35.623 42.0948 3.30381 TIMING: 49795000 CPU: 77149.5, 0.00881022/step Wall: 77149.5, 0.00881022/step, 0.501693 hours remaining, 3775.664062 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: 49795000 1863.8914 10348.6493 6844.4491 69.6891 -67376.7564 -866.0355 0.0000 0.0000 22034.3607 -27081.7523 311.3787 -49116.1130 -26898.6878 310.6711 -532.4074 -512.5250 312180.3257 -15.9287 -15.5414 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49795000 WRITING VELOCITIES TO RESTART FILE AT STEP 49795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49795500 611.205 -267.166 352.383 -267.166 238.114 -5.38689 352.383 -5.38689 190.06 GPRESSURE: 49795500 389.555 -395.979 458.143 -202.938 370.571 101.031 465.75 -179.864 366.198 PRESSAVG: 49795500 -4.53179 -68.8958 13.7325 -68.8958 1.77022 27.1445 13.7325 27.1445 12.3494 GPRESSAVG: 49795500 -4.30941 -69.6138 13.2283 -69.866 0.930588 27.0028 13.1831 25.9353 12.0554 TIMING: 49795500 CPU: 77154, 0.00891684/step Wall: 77154, 0.00891684/step, 0.506526 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49795500 1845.8119 10378.0658 6865.9691 80.2122 -67840.3392 -465.4385 0.0000 0.0000 22022.9970 -27112.7219 311.2181 -49135.7189 -26952.3326 311.2950 346.4594 375.4414 311900.1905 3.1960 2.8922 LDB: ============= START OF LOAD BALANCING ============== 77157.7 LDB: ============== END OF LOAD BALANCING =============== 77157.7 LDB: =============== DONE WITH MIGRATION ================ 77157.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77158.1 LDB: Largest compute 2537 load 0.040243 is 13.4% of average load 0.300362 LDB: Average compute 0.011326 is 3.8% of average load 0.300362 LDB: TIME 77158.1 LOAD: AVG 0.300362 MAX 0.327855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77158.1 LOAD: AVG 0.300362 MAX 0.327855 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77158.1 LOAD: AVG 0.300362 MAX 0.31738 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77158.1 LDB: =============== DONE WITH MIGRATION ================ 77158.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49796000 -165.024 62.5076 -124.059 62.5076 -180.552 415.206 -124.059 415.206 58.9629 GPRESSURE: 49796000 -174.449 82.8352 -106.83 -71.4562 -23.3033 390.665 -58.7332 162.786 -1.50745 PRESSAVG: 49796000 47.5677 5.16278 -17.2608 5.16278 -60.1288 -16.5351 -17.2608 -16.5351 36.848 GPRESSAVG: 49796000 49.0429 8.44114 -18.1068 7.30303 -59.9542 -15.608 -14.7534 -17.8421 36.3557 TIMING: 49796000 CPU: 77158.4, 0.00890833/step Wall: 77158.4, 0.00890833/step, 0.504805 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49796000 1903.5000 10376.0577 6844.0141 88.4592 -67488.3378 -656.9957 0.0000 0.0000 22097.1599 -26836.1426 312.2661 -48933.3025 -26670.6916 311.5566 -95.5376 -66.4200 312486.0880 8.0956 8.4815 PRESSURE: 49796500 -189.21 -93.5976 -156.97 -93.5976 262.788 -35.5755 -156.97 -35.5755 226.12 GPRESSURE: 49796500 -148.281 -61.6901 55.4445 123.634 367.609 173.29 -268.452 -74.3599 172.721 PRESSAVG: 49796500 0.68639 -19.5093 -1.18895 -19.5093 27.7916 15.178 -1.18895 15.178 -20.4002 GPRESSAVG: 49796500 0.384999 -19.0357 -2.7513 -19.444 27.9864 15.9245 -1.33018 15.3141 -19.8889 TIMING: 49796500 CPU: 77162.9, 0.00888306/step Wall: 77162.9, 0.00888306/step, 0.50214 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49796500 1906.6847 10239.5356 6883.8794 83.9656 -67859.7851 -463.5075 0.0000 0.0000 21971.1430 -27238.0842 310.4853 -49209.2273 -27071.1397 311.5449 99.8993 130.6831 312703.7511 2.6926 2.8275 PRESSURE: 49797000 331.714 -394.02 101.857 -394.02 29.8425 -194.428 101.857 -194.428 21.0639 GPRESSURE: 49797000 178.325 -484.427 196.604 -475.467 87.1932 -78.2788 354.032 -107.966 102.481 PRESSAVG: 49797000 -3.48363 -30.6567 -32.0611 -30.6567 -9.69844 37.8039 -32.0611 37.8039 0.523031 GPRESSAVG: 49797000 -2.56915 -31.2456 -31.4081 -29.0468 -10.4755 38.0104 -32.7099 38.4599 1.55293 TIMING: 49797000 CPU: 77167.3, 0.00890966/step Wall: 77167.3, 0.00890966/step, 0.502406 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49797000 1836.2614 10519.5992 6858.9291 85.9365 -67791.8771 -722.1780 0.0000 0.0000 21944.8085 -27268.5205 310.1132 -49213.3290 -27097.9738 310.1641 127.5401 122.6666 310679.8197 -4.2197 -3.8306 LDB: ============= START OF LOAD BALANCING ============== 77171.9 LDB: ============== END OF LOAD BALANCING =============== 77171.9 LDB: =============== DONE WITH MIGRATION ================ 77171.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77172.3 LDB: Largest compute 280 load 0.038554 is 12.9% of average load 0.299790 LDB: Average compute 0.011352 is 3.8% of average load 0.299790 LDB: TIME 77172.3 LOAD: AVG 0.29979 MAX 0.320762 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77172.3 LOAD: AVG 0.29979 MAX 0.320762 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77172.3 LOAD: AVG 0.29979 MAX 0.317607 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77172.3 LDB: =============== DONE WITH MIGRATION ================ 77172.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49797500 497.598 111.207 19.0264 111.207 -162.439 -6.17398 19.0264 -6.17398 -17.2786 GPRESSURE: 49797500 459.661 202.846 106.139 -1.56725 -192.266 65.8577 -34.145 164.204 62.8082 PRESSAVG: 49797500 -25.0866 58.7965 -63.1242 58.7965 26.8007 55.8918 -63.1242 55.8918 6.64591 GPRESSAVG: 49797500 -24.9238 60.5445 -63.873 60.9011 26.0746 57.2202 -61.5322 58.5784 6.12444 TIMING: 49797500 CPU: 77171.8, 0.00888455/step Wall: 77171.8, 0.00888455/step, 0.499756 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49797500 1897.9168 10307.9670 6836.8741 73.5353 -68107.3972 -346.5773 0.0000 0.0000 21848.2827 -27489.3987 308.7491 -49337.6814 -27321.4380 309.8564 105.9601 110.0675 311805.8897 2.7867 2.4251 PRESSURE: 49798000 50.6493 83.6188 -195.35 83.6188 28.9835 131.451 -195.35 131.451 582.457 GPRESSURE: 49798000 109.298 332.256 -218.55 151.289 63.2016 240.247 -172.876 192.19 551.741 PRESSAVG: 49798000 -3.27006 67.6544 -36.4921 67.6544 -4.57711 54.8047 -36.4921 54.8047 36.2878 GPRESSAVG: 49798000 -1.84453 66.839 -33.4475 66.9801 -4.94527 52.5403 -36.0657 53.0683 37.1172 TIMING: 49798000 CPU: 77176.2, 0.00883417/step Wall: 77176.2, 0.00883417/step, 0.495695 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49798000 1848.1704 10513.0036 6833.6429 75.5078 -67777.6312 -625.6024 0.0000 0.0000 21793.8284 -27339.0805 307.9796 -49132.9090 -27178.1558 309.8984 220.6967 241.4138 310385.6273 9.4802 10.1091 PRESSURE: 49798500 -366.246 82.4305 -290.695 82.4305 -573.797 -118.286 -290.695 -118.286 -113.288 GPRESSURE: 49798500 -305.908 70.2605 -429.313 169.617 -642.338 -153.735 -192.769 56.611 -46.6953 PRESSAVG: 49798500 19.6814 31.2218 -34.9485 31.2218 1.95941 31.7293 -34.9485 31.7293 -11.1526 GPRESSAVG: 49798500 20.225 29.0695 -34.4075 28.8158 2.30883 31.5892 -34.7952 31.0367 -13.6192 TIMING: 49798500 CPU: 77180.6, 0.00879895/step Wall: 77180.6, 0.00879895/step, 0.492497 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49798500 1859.8111 10448.9740 6855.0475 69.0667 -67743.3278 -699.7493 0.0000 0.0000 21913.0744 -27297.1034 309.6647 -49210.1778 -27120.9359 309.7875 -351.1103 -331.6473 312405.0620 3.4961 2.9715 LDB: ============= START OF LOAD BALANCING ============== 77186.1 LDB: ============== END OF LOAD BALANCING =============== 77186.1 LDB: =============== DONE WITH MIGRATION ================ 77186.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77186.4 LDB: Largest compute 280 load 0.039241 is 13.1% of average load 0.299011 LDB: Average compute 0.011322 is 3.8% of average load 0.299011 LDB: TIME 77186.4 LOAD: AVG 0.299011 MAX 0.325855 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77186.4 LOAD: AVG 0.299011 MAX 0.325855 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77186.4 LOAD: AVG 0.299011 MAX 0.31675 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77186.4 LDB: =============== DONE WITH MIGRATION ================ 77186.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49799000 421.344 248.055 -67.5212 248.055 -450.799 445.708 -67.5212 445.708 -394.156 GPRESSURE: 49799000 420.64 68.0233 -222.217 281.445 -482.249 496.275 -153.492 216.269 -317.8 PRESSAVG: 49799000 -55.6718 -8.06506 19.5354 -8.06506 10.4685 31.301 19.5354 31.301 7.91787 GPRESSAVG: 49799000 -55.6229 -7.43466 18.6097 -8.35794 8.48322 27.1007 22.5946 32.5337 6.48124 TIMING: 49799000 CPU: 77185, 0.00884756/step Wall: 77185, 0.00884756/step, 0.493989 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49799000 1931.6827 10494.6608 6873.5916 75.9298 -67899.5280 -631.6495 0.0000 0.0000 21973.7075 -27181.6051 310.5216 -49155.3126 -27014.0694 310.5495 -141.2038 -126.4696 311477.6473 -12.4285 -13.5528 PRESSURE: 49799500 -203.89 152.21 278.662 152.21 -106.37 306.135 278.662 306.135 -383.343 GPRESSURE: 49799500 -176.782 224.132 274.444 44.7816 -83.4123 279.749 313.705 36.0805 -334.429 PRESSAVG: 49799500 21.7375 -25.3626 -53.2539 -25.3626 -20.4463 16.5125 -53.2539 16.5125 42.1754 GPRESSAVG: 49799500 21.9452 -26.392 -52.8564 -25.3568 -20.1906 17.0508 -53.8796 18.1582 42.2645 TIMING: 49799500 CPU: 77189.4, 0.00884481/step Wall: 77189.4, 0.00884481/step, 0.492607 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49799500 1842.9600 10389.7693 6882.8470 75.8031 -67758.8784 -641.0574 0.0000 0.0000 22028.8188 -27179.7376 311.3004 -49208.5564 -27009.3631 311.7233 -231.2010 -198.2076 309973.4404 14.4889 14.6730 PRESSURE: 49800000 455.676 -17.7654 -134.613 -17.7654 -185.487 -143.192 -134.613 -143.192 351.804 GPRESSURE: 49800000 373.524 -131.326 -129.717 35.3488 -32.991 -282.681 -6.91712 -23.7707 380.104 PRESSAVG: 49800000 44.1209 -8.51935 -39.1805 -8.51935 -31.6455 -5.69168 -39.1805 -5.69168 22.419 GPRESSAVG: 49800000 43.5928 -8.1264 -40.1506 -10.8045 -31.727 -4.36958 -39.1086 -5.8118 22.2914 TIMING: 49800000 CPU: 77193.9, 0.00886236/step Wall: 77193.9, 0.00886236/step, 0.492353 hours remaining, 3775.664062 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: 49800000 1820.3123 10467.5990 6875.5632 78.5660 -67857.3310 -664.7398 0.0000 0.0000 21851.5899 -27428.4403 308.7959 -49280.0302 -27257.8400 310.4142 207.3310 240.2126 311007.8917 11.6315 11.3857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49800000 WRITING COORDINATES TO DCD FILE AT STEP 49800000 WRITING COORDINATES TO RESTART FILE AT STEP 49800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49800500 99.6848 65.9137 7.14245 65.9137 -107.839 138.999 7.14245 138.999 -314.241 GPRESSURE: 49800500 -83.3742 136.215 -50.9671 91.3917 113.71 177.224 111.147 120.572 -314.467 PRESSAVG: 49800500 23.1341 17.6816 -9.52615 17.6816 -33.1542 21.5508 -9.52615 21.5508 -32.106 GPRESSAVG: 49800500 23.0222 18.8934 -8.92187 16.2521 -32.5346 22.7001 -11.6824 21.0945 -31.9981 TIMING: 49800500 CPU: 77198.3, 0.00894208/step Wall: 77198.3, 0.00894208/step, 0.495541 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49800500 1839.4269 10417.8290 6840.2938 82.1366 -67737.5095 -670.4224 0.0000 0.0000 21913.2463 -27314.9994 309.6671 -49228.2457 -27139.1051 310.1932 -107.4651 -94.7105 309492.8576 -14.0420 -13.8368 LDB: ============= START OF LOAD BALANCING ============== 77200.3 LDB: ============== END OF LOAD BALANCING =============== 77200.3 LDB: =============== DONE WITH MIGRATION ================ 77200.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77200.6 LDB: Largest compute 280 load 0.041678 is 13.9% of average load 0.300330 LDB: Average compute 0.011397 is 3.8% of average load 0.300330 LDB: TIME 77200.6 LOAD: AVG 0.30033 MAX 0.325376 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77200.6 LOAD: AVG 0.30033 MAX 0.325376 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77200.7 LOAD: AVG 0.30033 MAX 0.317596 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77200.7 LDB: =============== DONE WITH MIGRATION ================ 77200.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49801000 498.354 -218.394 134.979 -218.394 100.527 53.8491 134.979 53.8491 -358.735 GPRESSURE: 49801000 415.968 -263.065 30.9976 -251.596 64.0252 129.162 124.466 111.271 -209.163 PRESSAVG: 49801000 -42.4309 -5.28858 -0.880911 -5.28858 24.1797 19.8965 -0.880911 19.8965 18.7082 GPRESSAVG: 49801000 -40.7228 -6.24703 -0.884566 -4.39062 23.6952 20.4565 -0.858511 18.8736 19.3104 TIMING: 49801000 CPU: 77202.8, 0.00884729/step Wall: 77202.8, 0.00884729/step, 0.489059 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49801000 1845.8784 10262.9621 6903.2928 76.8172 -67797.0702 -563.6202 0.0000 0.0000 22071.3729 -27200.3668 311.9017 -49271.7398 -27021.7868 310.1816 80.0485 90.2768 309656.1311 0.1524 0.7609 PRESSURE: 49801500 -176.071 -145.878 166.772 -145.878 125.801 -390.746 166.772 -390.746 -153.017 GPRESSURE: 49801500 -60.5545 -287.604 282.384 -99.4774 -24.144 -365.386 -73.2332 -446.091 -61.6267 PRESSAVG: 49801500 -16.5165 94.3049 50.0564 94.3049 -11.8069 -2.94401 50.0564 -2.94401 9.41266 GPRESSAVG: 49801500 -17.3002 93.4366 50.1481 95.7057 -9.63986 -4.69057 49.6696 -1.35616 7.90901 TIMING: 49801500 CPU: 77207.2, 0.0087987/step Wall: 77207.2, 0.0087987/step, 0.485151 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49801500 1909.2329 10304.5719 6845.5084 92.1730 -67804.0742 -641.7413 0.0000 0.0000 22035.2481 -27259.0810 311.3912 -49294.3292 -27087.9431 311.0456 -67.7624 -48.7751 310306.5633 -6.3036 -6.3437 PRESSURE: 49802000 -33.0704 33.5788 -212.469 33.5788 -22.3105 -33.3054 -212.469 -33.3054 -256.834 GPRESSURE: 49802000 -112.752 163.665 -161.199 205.631 120.438 -21.7435 -193.859 -124.38 -301.362 PRESSAVG: 49802000 16.7907 38.128 1.20641 38.128 -57.5298 -8.06422 1.20641 -8.06422 -34.4446 GPRESSAVG: 49802000 16.7392 38.8081 0.464222 39.3879 -58.7852 -8.57585 1.16385 -6.93259 -32.9637 TIMING: 49802000 CPU: 77211.6, 0.00883395/step Wall: 77211.6, 0.00883395/step, 0.485867 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49802000 1919.3986 10256.0075 6909.7734 84.9642 -67949.0582 -471.8872 0.0000 0.0000 21985.0596 -27265.7421 310.6820 -49250.8017 -27097.0273 310.5776 -104.0716 -97.8921 311258.6407 -25.0612 -25.0032 LDB: ============= START OF LOAD BALANCING ============== 77214.4 LDB: ============== END OF LOAD BALANCING =============== 77214.4 LDB: =============== DONE WITH MIGRATION ================ 77214.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77214.8 LDB: Largest compute 280 load 0.041055 is 13.7% of average load 0.299329 LDB: Average compute 0.011351 is 3.8% of average load 0.299329 LDB: TIME 77214.8 LOAD: AVG 0.299329 MAX 0.324277 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77214.8 LOAD: AVG 0.299329 MAX 0.324277 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77214.8 LOAD: AVG 0.299329 MAX 0.317181 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77214.8 LDB: =============== DONE WITH MIGRATION ================ 77214.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49802500 48.6446 433.987 122.165 433.987 -624.788 526.822 122.165 526.822 -81.5198 GPRESSURE: 49802500 -122.872 322.604 257.078 511.915 -314.625 353.11 -101.342 678.452 -149.667 PRESSAVG: 49802500 -16.2065 2.45062 -43.8815 2.45062 59.7543 -7.16889 -43.8815 -7.16889 32.4792 GPRESSAVG: 49802500 -14.4478 2.5488 -43.7866 4.20678 60.4188 -5.69584 -42.8004 -9.88612 29.7157 TIMING: 49802500 CPU: 77216, 0.00888076/step Wall: 77216, 0.00888076/step, 0.487208 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49802500 1842.6610 10381.4897 6884.6611 75.0389 -67730.9256 -706.3352 0.0000 0.0000 22024.3490 -27229.0611 311.2372 -49253.4101 -27054.4082 310.3018 -219.2210 -195.7213 310514.7945 25.3423 25.2289 PRESSURE: 49803000 73.7734 -308.022 -117.053 -308.022 -5.81432 -129.286 -117.053 -129.286 260.333 GPRESSURE: 49803000 -85.1334 -211.942 53.836 -92.6232 1.84723 -45.8155 -90.8493 -114.966 476.344 PRESSAVG: 49803000 7.03415 26.634 -55.0968 26.634 -2.47675 30.3448 -55.0968 30.3448 24.3204 GPRESSAVG: 49803000 7.22873 27.1756 -56.1987 29.0859 -3.58235 28.9883 -56.1157 33.6373 24.8905 TIMING: 49803000 CPU: 77220.4, 0.00884102/step Wall: 77220.4, 0.00884102/step, 0.4838 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49803000 1939.2444 10303.1142 6831.1772 88.5073 -68007.9997 -369.8845 0.0000 0.0000 21932.4031 -27283.4380 309.9379 -49215.8411 -27119.7168 310.2866 109.4307 131.0193 310735.3536 9.6259 9.5123 PRESSURE: 49803500 92.8147 206.838 51.2892 206.838 -869.586 -53.6486 51.2892 -53.6486 -425.467 GPRESSURE: 49803500 43.5144 231.177 41.4935 383.499 -732.886 -17.7421 209.01 -188.421 -468.08 PRESSAVG: 49803500 56.2029 60.5963 -85.1261 60.5963 6.47747 32.6722 -85.1261 32.6722 45.2397 GPRESSAVG: 49803500 56.5899 62.0262 -85.1014 59.506 8.82457 33.7306 -86.1479 32.4351 44.1639 TIMING: 49803500 CPU: 77224.9, 0.00886595/step Wall: 77224.9, 0.00886595/step, 0.483933 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49803500 1894.1255 10441.9199 6853.7905 86.5901 -67884.5297 -529.1056 0.0000 0.0000 22018.2169 -27118.9925 311.1505 -49137.2093 -26946.5352 310.5137 -400.7460 -385.8173 311234.2375 35.9734 36.5261 LDB: ============= START OF LOAD BALANCING ============== 77228.6 LDB: ============== END OF LOAD BALANCING =============== 77228.6 LDB: =============== DONE WITH MIGRATION ================ 77228.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77229 LDB: Largest compute 2464 load 0.038971 is 13.0% of average load 0.299842 LDB: Average compute 0.011355 is 3.8% of average load 0.299842 LDB: TIME 77229 LOAD: AVG 0.299842 MAX 0.327518 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77229 LOAD: AVG 0.299842 MAX 0.327518 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77229 LOAD: AVG 0.299842 MAX 0.3178 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77229 LDB: =============== DONE WITH MIGRATION ================ 77229 Info: useSync: 1 useProxySync: 0 PRESSURE: 49804000 1.98269 110.252 -95.4792 110.252 198.32 141.846 -95.4792 141.846 36.4529 GPRESSURE: 49804000 194.243 -45.0296 -64.919 71.8134 -1.79598 144.153 -20.4338 89.6755 161.645 PRESSAVG: 49804000 40.925 42.7492 -1.9546 42.7492 -26.2971 -66.1184 -1.9546 -66.1184 -4.11975 GPRESSAVG: 49804000 41.6296 40.5802 -2.58111 42.2349 -27.935 -66.0636 0.643879 -66.8899 -4.17042 TIMING: 49804000 CPU: 77229.3, 0.00887162/step Wall: 77229.3, 0.00887163/step, 0.483011 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49804000 1872.7371 10495.7246 6875.5634 81.2324 -67781.2923 -477.1369 0.0000 0.0000 21908.8118 -27024.3600 309.6045 -48933.1718 -26860.0211 311.7286 78.9187 118.0305 310844.8636 3.5027 3.1747 PRESSURE: 49804500 399.954 -126.674 -528.571 -126.674 -622.329 -290.631 -528.571 -290.631 423.748 GPRESSURE: 49804500 314.046 -150.544 -419.707 -142.823 -654.914 -319.288 -395.985 -199.953 612.172 PRESSAVG: 49804500 70.4637 -47.659 22.4913 -47.659 -41.5151 2.31665 22.4913 2.31665 4.67753 GPRESSAVG: 49804500 68.9975 -45.9078 24.2518 -47.6322 -42.2797 0.482878 21.4034 3.47715 5.77612 TIMING: 49804500 CPU: 77233.7, 0.00884217/step Wall: 77233.7, 0.00884217/step, 0.480179 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49804500 1917.7907 10458.5097 6856.0414 86.5954 -67789.6424 -547.2003 0.0000 0.0000 22034.5751 -26983.3304 311.3817 -49017.9055 -26812.7304 312.2033 67.1246 90.4350 310646.9358 11.2087 10.8313 WRITING COORDINATES TO DCD FILE AT STEP 49805000 WRITING COORDINATES TO RESTART FILE AT STEP 49805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49805000 512.018 142.403 -319.636 142.403 -137.666 -164.252 -319.636 -164.252 632.869 GPRESSURE: 49805000 434.289 57.0282 -277.579 189.666 45.5296 71.2998 -309.727 -124.897 599.632 PRESSAVG: 49805000 29.6905 26.8456 2.04384 26.8456 12.2766 31.408 2.04384 31.408 -26.2828 GPRESSAVG: 49805000 30.4087 28.0246 2.42034 26.4687 13.49 31.3412 1.89946 29.0469 -27.0484 TIMING: 49805000 CPU: 77238.2, 0.0088604/step Wall: 77238.2, 0.0088604/step, 0.479939 hours remaining, 3775.664062 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: 49805000 1820.8972 10367.2329 6834.7259 84.0588 -67457.3169 -700.4858 0.0000 0.0000 21903.9309 -27146.9570 309.5355 -49050.8879 -26969.1464 311.9655 335.7404 359.8168 310828.4860 5.2281 5.6168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49805000 LDB: ============= START OF LOAD BALANCING ============== 77242.8 LDB: ============== END OF LOAD BALANCING =============== 77242.8 LDB: =============== DONE WITH MIGRATION ================ 77242.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77243.1 LDB: Largest compute 112 load 0.039843 is 13.3% of average load 0.300332 LDB: Average compute 0.011366 is 3.8% of average load 0.300332 LDB: TIME 77243.1 LOAD: AVG 0.300332 MAX 0.333466 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77243.1 LOAD: AVG 0.300332 MAX 0.333466 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77243.1 LOAD: AVG 0.300332 MAX 0.317714 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77243.1 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77243.1 PRESSURE: 49805500 472.217 -296.842 291.085 -296.842 324.051 -278.344 291.085 -278.344 -5.98727 GPRESSURE: 49805500 401.708 -298.083 208.978 -253.868 318.69 -278.856 283.954 -190.481 107.283 PRESSAVG: 49805500 71.4668 2.45897 7.04878 2.45897 -61.0425 18.7086 7.04878 18.7086 -27.7059 GPRESSAVG: 49805500 70.632 3.79366 7.40922 2.61912 -60.4802 18.2938 7.25176 17.2382 -26.0357 TIMING: 49805500 CPU: 77242.6, 0.00887539/step Wall: 77242.6, 0.00887538/step, 0.479517 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49805500 1889.6150 10258.8088 6880.7008 88.5939 -67839.0160 -590.8770 0.0000 0.0000 21964.6365 -27347.5380 310.3934 -49312.1744 -27178.0408 310.3236 263.4267 275.8933 310796.1457 -5.7605 -5.2947 PRESSURE: 49806000 160.26 -274.145 -389.444 -274.145 -136.53 -31.6503 -389.444 -31.6503 453.918 GPRESSURE: 49806000 287.812 -120.342 -402.154 -459.125 -106.679 123.447 -446.579 -0.861516 325.196 PRESSAVG: 49806000 78.3251 34.4205 13.7841 34.4205 -58.3856 -42.6439 13.7841 -42.6439 19.0171 GPRESSAVG: 49806000 78.6034 33.1851 14.8451 32.9101 -59.5566 -43.3159 13.7905 -41.6338 18.4701 TIMING: 49806000 CPU: 77247, 0.00887855/step Wall: 77247, 0.00887855/step, 0.478455 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49806000 1868.4107 10362.4409 6879.1341 77.6901 -67928.9194 -729.5507 0.0000 0.0000 22000.7537 -27470.0406 310.9038 -49470.7943 -27306.3225 310.6674 159.2157 168.7762 308797.4698 12.9855 12.5056 PRESSURE: 49806500 -605.133 -274.581 -271.804 -274.581 54.3621 45.0536 -271.804 45.0536 -485.11 GPRESSURE: 49806500 -447.671 -150.926 -327.846 -201.156 -60.4883 47.7213 -364.548 -93.6948 -533.32 PRESSAVG: 49806500 -18.3884 37.4226 -18.5722 37.4226 49.439 -33.1038 -18.5722 -33.1038 -18.2674 GPRESSAVG: 49806500 -19.4983 36.2415 -18.87 38.4296 48.4815 -33.0559 -17.9266 -32.2348 -18.6496 TIMING: 49806500 CPU: 77251.5, 0.00884602/step Wall: 77251.5, 0.00884602/step, 0.475473 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49806500 1902.3667 10266.2324 6907.4922 73.8874 -67981.6731 -681.2429 0.0000 0.0000 21804.9300 -27708.0074 308.1365 -49512.9373 -27538.5274 310.3834 -345.2937 -347.1597 309303.4457 4.2611 3.4445 LDB: ============= START OF LOAD BALANCING ============== 77257 LDB: ============== END OF LOAD BALANCING =============== 77257 LDB: =============== DONE WITH MIGRATION ================ 77257 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77257.3 LDB: Largest compute 280 load 0.043735 is 14.5% of average load 0.300974 LDB: Average compute 0.011385 is 3.8% of average load 0.300974 LDB: TIME 77257.3 LOAD: AVG 0.300974 MAX 0.321795 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77257.3 LOAD: AVG 0.300974 MAX 0.321795 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77257.3 LOAD: AVG 0.300974 MAX 0.318762 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77257.3 LDB: =============== DONE WITH MIGRATION ================ 77257.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49807000 280.615 -14.1264 323.873 -14.1264 120.245 -246.398 323.873 -246.398 -442.175 GPRESSURE: 49807000 365.476 -89.7012 329.257 -93.5907 13.48 -137.191 62.7973 -96.9851 -346.399 PRESSAVG: 49807000 0.616295 -32.7412 -13.5551 -32.7412 29.9425 16.6077 -13.5551 16.6077 6.23542 GPRESSAVG: 49807000 0.272727 -30.7694 -14.1508 -30.734 30.6194 15.4783 -12.546 14.9083 4.8162 TIMING: 49807000 CPU: 77255.9, 0.00892306/step Wall: 77255.9, 0.00892306/step, 0.478375 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49807000 1844.3147 10251.0707 6869.1504 85.2549 -67810.6343 -683.1546 0.0000 0.0000 22042.2677 -27401.7305 311.4904 -49443.9982 -27227.2456 308.5607 -13.7715 10.8525 309861.5083 12.2648 11.9028 PRESSURE: 49807500 -159.444 261.427 -167.145 261.427 -93.562 239.736 -167.145 239.736 425.941 GPRESSURE: 49807500 -60.8057 374.104 -142.455 366.883 27.3628 80.8301 -112.248 271.438 330.527 PRESSAVG: 49807500 19.4824 56.7348 17.8991 56.7348 -25.6008 25.3917 17.8991 25.3917 -3.09683 GPRESSAVG: 49807500 19.4196 57.3316 16.9546 57.1807 -25.3333 24.7595 17.7318 24.9602 -3.80126 TIMING: 49807500 CPU: 77260.4, 0.00890069/step Wall: 77260.4, 0.00890068/step, 0.475939 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49807500 1871.7587 10355.2491 6903.7082 89.7201 -67886.5111 -511.0449 0.0000 0.0000 21953.4491 -27223.6708 310.2353 -49177.1200 -27057.0838 310.3276 57.6453 99.0280 311308.6034 -3.0717 -3.2383 PRESSURE: 49808000 -73.7002 -151.165 -230.939 -151.165 267.246 -40.8372 -230.939 -40.8372 99.6774 GPRESSURE: 49808000 56.5507 -92.0376 -141.484 -202.7 220.503 85.8524 -39.7891 -94.5818 95.3747 PRESSAVG: 49808000 47.3636 49.4693 -39.7646 49.4693 -33.0518 5.12682 -39.7646 5.12682 10.7207 GPRESSAVG: 49808000 46.6102 48.7489 -39.3937 50.9637 -32.1335 4.13171 -38.6977 6.71286 10.3855 TIMING: 49808000 CPU: 77264.8, 0.00881743/step Wall: 77264.8, 0.00881743/step, 0.470263 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49808000 1906.4214 10370.2335 6893.2375 82.3244 -67987.0750 -418.6459 0.0000 0.0000 21965.5737 -27187.9303 310.4066 -49153.5040 -27023.4728 311.7792 97.7412 124.1428 311050.1248 8.3441 8.2874 PRESSURE: 49808500 -333.024 -146.387 -194.676 -146.387 596.868 -362.553 -194.676 -362.553 -244.355 GPRESSURE: 49808500 -283.157 -54.6311 -301.345 -155.36 482.648 -420.187 -63.554 -519.723 -169.479 PRESSAVG: 49808500 159.727 41.492 42.1889 41.492 -105.775 -20.5152 42.1889 -20.5152 -5.79063 GPRESSAVG: 49808500 160.512 41.5768 42.5526 42.5252 -108.111 -20.8488 41.431 -20.5447 -4.39086 TIMING: 49808500 CPU: 77269.2, 0.00883199/step Wall: 77269.2, 0.00883199/step, 0.469813 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49808500 1799.7944 10399.3078 6859.4198 74.5001 -67897.9231 -583.1953 0.0000 0.0000 21774.1764 -27573.9199 307.7019 -49348.0963 -27396.0266 309.8365 6.4963 10.0044 310742.9215 16.0537 16.0034 LDB: ============= START OF LOAD BALANCING ============== 77271.1 LDB: ============== END OF LOAD BALANCING =============== 77271.1 LDB: =============== DONE WITH MIGRATION ================ 77271.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77271.5 LDB: Largest compute 280 load 0.039701 is 13.3% of average load 0.299507 LDB: Average compute 0.011344 is 3.8% of average load 0.299507 LDB: TIME 77271.5 LOAD: AVG 0.299507 MAX 0.330836 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77271.5 LOAD: AVG 0.299507 MAX 0.330836 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77271.5 LOAD: AVG 0.299507 MAX 0.317245 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77271.5 LDB: =============== DONE WITH MIGRATION ================ 77271.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49809000 509.992 -123.274 -156.643 -123.274 365.343 5.38648 -156.643 5.38648 113.47 GPRESSURE: 49809000 405.512 199.132 -154.468 -216.26 365.578 0.508275 -16.7654 120.509 247.929 PRESSAVG: 49809000 32.8272 71.984 46.5108 71.984 -2.87168 36.8219 46.5108 36.8219 -9.79525 GPRESSAVG: 49809000 35.4051 73.5845 45.7321 70.752 -1.93416 37.7295 49.0533 37.4361 -11.548 TIMING: 49809000 CPU: 77273.7, 0.00890958/step Wall: 77273.7, 0.00890958/step, 0.472703 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49809000 1842.8738 10233.6730 6871.3944 73.1142 -68195.5379 -275.5725 0.0000 0.0000 21985.3174 -27464.7375 310.6856 -49450.0549 -27286.1357 309.1833 329.6015 339.6733 309443.2235 6.7201 7.3077 PRESSURE: 49809500 -534.951 -136.092 59.4304 -136.092 364.053 170.465 59.4304 170.465 -40.5044 GPRESSURE: 49809500 -448.993 -58.5948 -134.709 -302.288 355.667 195.482 -91.0405 -63.1749 -47.6239 PRESSAVG: 49809500 59.6655 9.23485 -30.7501 9.23485 -65.8338 31.6399 -30.7501 31.6399 0.255523 GPRESSAVG: 49809500 58.3187 9.4065 -31.7514 8.30672 -66.6394 30.7033 -31.4239 32.3606 1.41103 TIMING: 49809500 CPU: 77278.1, 0.00888016/step Wall: 77278.1, 0.00888016/step, 0.469908 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49809500 1811.3518 10266.8204 6847.7737 87.8773 -67910.3696 -491.1030 0.0000 0.0000 22001.7978 -27385.8516 310.9185 -49387.6495 -27216.4228 309.3560 -70.4674 -46.9831 311324.5814 -1.9709 -2.3032 WRITING COORDINATES TO DCD FILE AT STEP 49810000 WRITING COORDINATES TO RESTART FILE AT STEP 49810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49810000 32.9755 33.3246 -203.741 33.3246 397.923 362.644 -203.741 362.644 284.49 GPRESSURE: 49810000 94.7337 -176.006 -119.417 72.5378 516.345 430.128 -109.987 247.465 104.752 PRESSAVG: 49810000 17.8765 1.20576 27.7948 1.20576 15.0457 51.7601 27.7948 51.7601 -5.12367 GPRESSAVG: 49810000 17.8204 1.3609 27.794 1.47263 13.2626 53.3557 27.6529 50.8298 -5.35221 TIMING: 49810000 CPU: 77282.5, 0.00886799/step Wall: 77282.5, 0.00886799/step, 0.468033 hours remaining, 3775.664062 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: 49810000 1888.9558 10376.5358 6857.2093 84.1751 -67654.9698 -614.3026 0.0000 0.0000 21950.5465 -27111.8499 310.1943 -49062.3963 -26943.6973 310.2475 238.4630 238.6100 311959.6998 9.2662 8.5769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49810000 LDB: ============= START OF LOAD BALANCING ============== 77285.4 LDB: ============== END OF LOAD BALANCING =============== 77285.4 LDB: =============== DONE WITH MIGRATION ================ 77285.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77285.7 LDB: Largest compute 280 load 0.040135 is 13.4% of average load 0.299500 LDB: Average compute 0.011346 is 3.8% of average load 0.299500 LDB: TIME 77285.7 LOAD: AVG 0.2995 MAX 0.320497 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77285.7 LOAD: AVG 0.2995 MAX 0.320497 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77285.7 LOAD: AVG 0.2995 MAX 0.317036 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77285.7 LDB: =============== DONE WITH MIGRATION ================ 77285.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49810500 -114.64 453.409 -231.858 453.409 370.179 111.141 -231.858 111.141 29.2298 GPRESSURE: 49810500 -42.0429 316.053 -97.4147 299.031 298.743 256.699 -313.208 104.293 5.70139 PRESSAVG: 49810500 51.8124 38.7557 19.3123 38.7557 -39.4487 3.34868 19.3123 3.34868 -9.57517 GPRESSAVG: 49810500 51.5815 39.7589 18.5893 39.4048 -38.3368 4.03817 20.0869 1.71279 -9.4144 TIMING: 49810500 CPU: 77287, 0.00884462/step Wall: 77287, 0.00884462/step, 0.465571 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49810500 1874.6755 10396.9161 6830.8512 83.2455 -67596.3030 -833.0318 0.0000 0.0000 21869.8706 -27373.7759 309.0542 -49243.6465 -27200.1092 312.1881 94.9229 87.4671 310089.4940 0.9295 1.2768 PRESSURE: 49811000 -261.061 185.399 -326.061 185.399 -314.949 144.815 -326.061 144.815 125.777 GPRESSURE: 49811000 -205.634 147.321 -40.8919 33.1838 -81.5001 190.998 -365.753 185.599 -83.2943 PRESSAVG: 49811000 21.8734 43.1691 3.60512 43.1691 24.5882 44.3179 3.60512 44.3179 10.7096 GPRESSAVG: 49811000 22.1002 44.8916 3.74478 42.4152 26.4823 42.7032 2.46964 43.9064 9.45704 TIMING: 49811000 CPU: 77291.4, 0.00880189/step Wall: 77291.4, 0.00880189/step, 0.462099 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49811000 1894.6840 10398.8877 6833.8660 102.3062 -67751.8171 -600.3780 0.0000 0.0000 21949.0500 -27173.4011 310.1731 -49122.4512 -27004.5313 310.2531 -150.0778 -123.4762 312690.0740 19.0571 19.3465 PRESSURE: 49811500 -191.444 -110.826 202.517 -110.826 -445.376 -365.147 202.517 -365.147 -108.613 GPRESSURE: 49811500 -215.666 -243.799 347.515 -50.0138 -396.446 -318.991 -13.8635 -163.982 -155.025 PRESSAVG: 49811500 70.3655 13.5358 9.26072 13.5358 -119.172 41.7828 9.26072 41.7828 -11.7735 GPRESSAVG: 49811500 70.3152 12.3818 8.93936 14.6446 -119.418 39.5048 9.44186 42.6867 -10.2612 TIMING: 49811500 CPU: 77295.8, 0.0088338/step Wall: 77295.8, 0.00883381/step, 0.462548 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49811500 1886.5304 10441.5227 6893.1009 87.7279 -67999.4834 -458.7972 0.0000 0.0000 21931.4599 -27217.9388 309.9245 -49149.3987 -27046.8735 310.9580 -248.4775 -255.7120 310367.0094 -20.1934 -19.7878 LDB: ============= START OF LOAD BALANCING ============== 77299.5 LDB: ============== END OF LOAD BALANCING =============== 77299.5 LDB: =============== DONE WITH MIGRATION ================ 77299.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77299.9 LDB: Largest compute 112 load 0.041141 is 13.8% of average load 0.298972 LDB: Average compute 0.011335 is 3.8% of average load 0.298972 LDB: TIME 77299.9 LOAD: AVG 0.298972 MAX 0.332796 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77299.9 LOAD: AVG 0.298972 MAX 0.332796 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77299.9 LOAD: AVG 0.298972 MAX 0.316782 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77299.9 LDB: =============== DONE WITH MIGRATION ================ 77299.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49812000 157.169 9.31775 283.373 9.31775 421.831 92.8311 283.373 92.8311 763.184 GPRESSURE: 49812000 305.9 70.1354 93.9513 24.6221 295.527 80.8198 391.965 175.01 739.232 PRESSAVG: 49812000 31.3782 -62.0301 -48.2443 -62.0301 -22.9774 11.6326 -48.2443 11.6326 1.10662 GPRESSAVG: 49812000 31.7698 -61.67 -47.8088 -60.6921 -21.3155 11.8796 -46.9494 12.0371 1.23689 TIMING: 49812000 CPU: 77300.2, 0.00892639/step Wall: 77300.2, 0.00892639/step, 0.466156 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49812000 1825.6298 10348.0427 6878.2285 80.3858 -67970.3765 -520.8704 0.0000 0.0000 21847.4272 -27511.5330 308.7370 -49358.9602 -27339.0574 309.8127 447.3945 446.8864 310031.2489 3.1691 3.8971 PRESSURE: 49812500 386.313 168.867 -222.618 168.867 184.429 -339.752 -222.618 -339.752 426.732 GPRESSURE: 49812500 416.116 38.4111 -312.305 -70.0045 145.462 -118.675 -44.0373 -473.866 448.039 PRESSAVG: 49812500 11.0654 -62.9294 -29.6184 -62.9294 -24.8916 -55.9887 -29.6184 -55.9887 -3.45463 GPRESSAVG: 49812500 13.0096 -61.2675 -30.434 -63.2319 -26.5298 -55.298 -29.9277 -54.3549 -4.06195 TIMING: 49812500 CPU: 77304.7, 0.00885158/step Wall: 77304.7, 0.00885158/step, 0.46102 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49812500 1847.7069 10405.8810 6881.0074 78.6457 -67860.1978 -595.1919 0.0000 0.0000 22010.7496 -27231.3992 311.0450 -49242.1488 -27054.3866 310.4147 332.4915 336.5389 311021.5265 -5.7603 -5.8607 PRESSURE: 49813000 429.755 297.959 -190.402 297.959 680.148 114.777 -190.402 114.777 18.1364 GPRESSURE: 49813000 486.139 233.492 -223.521 164.46 692.439 61.3987 -138.816 115.033 -10.0208 PRESSAVG: 49813000 5.74992 -33.4485 -64.358 -33.4485 -26.436 8.87144 -64.358 8.87144 2.63551 GPRESSAVG: 49813000 5.98259 -33.5362 -64.7508 -37.8846 -28.6387 7.47727 -67.9253 8.31878 0.495767 TIMING: 49813000 CPU: 77309.1, 0.00880214/step Wall: 77309.1, 0.00880214/step, 0.457222 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49813000 1806.5462 10322.8885 6885.8703 80.3371 -67942.6262 -513.1551 0.0000 0.0000 22058.6338 -27301.5055 311.7217 -49360.1393 -27135.4017 309.7654 376.0131 389.5193 310098.6105 -6.0169 -7.3868 LDB: ============= START OF LOAD BALANCING ============== 77313.7 LDB: ============== END OF LOAD BALANCING =============== 77313.7 LDB: =============== DONE WITH MIGRATION ================ 77313.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77314 LDB: Largest compute 280 load 0.042728 is 14.2% of average load 0.300077 LDB: Average compute 0.011331 is 3.8% of average load 0.300077 LDB: TIME 77314 LOAD: AVG 0.300077 MAX 0.324919 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77314 LOAD: AVG 0.300077 MAX 0.324919 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77314 LOAD: AVG 0.300077 MAX 0.317681 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77314 LDB: =============== DONE WITH MIGRATION ================ 77314 Info: useSync: 1 useProxySync: 0 PRESSURE: 49813500 21.2871 -159.254 -285.014 -159.254 0.437949 -65.3284 -285.014 -65.3284 382.817 GPRESSURE: 49813500 230.241 16.0418 -139.047 -12.5996 -69.0935 -127.606 18.807 -59.3169 332.572 PRESSAVG: 49813500 32.2034 -43.8156 -69.1506 -43.8156 -38.924 -12.5499 -69.1506 -12.5499 6.64867 GPRESSAVG: 49813500 31.3017 -44.7429 -68.9581 -44.1615 -37.7591 -12.3353 -69.2766 -12.641 5.34216 TIMING: 49813500 CPU: 77313.5, 0.00885855/step Wall: 77313.5, 0.00885855/step, 0.458922 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49813500 1877.1652 10393.9483 6877.9415 79.3929 -67533.2902 -781.0221 0.0000 0.0000 21739.5363 -27346.3281 307.2124 -49085.8644 -27174.5183 309.1404 134.8472 164.5731 311099.6554 -0.0240 -0.3718 PRESSURE: 49814000 -507.204 162.141 -279.087 162.141 -207.941 22.1772 -279.087 22.1772 425.327 GPRESSURE: 49814000 -433.419 218.21 -295.248 369.892 -65.9861 10.6233 -156.422 119.569 235.616 PRESSAVG: 49814000 44.0357 -33.2073 -5.06545 -33.2073 -60.0183 37.3904 -5.06545 37.3904 17.5036 GPRESSAVG: 49814000 46.2191 -32.4142 -5.46879 -29.8494 -62.0304 37.7386 -6.05492 36.5064 18.9999 TIMING: 49814000 CPU: 77317.9, 0.00875445/step Wall: 77317.9, 0.00875446/step, 0.452314 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49814000 1868.9023 10391.8031 6847.0490 79.0413 -67629.4361 -747.1257 0.0000 0.0000 22098.8070 -27090.9591 312.2894 -49189.7661 -26922.5146 309.5846 -96.6060 -87.9297 310310.2156 0.5070 1.0629 PRESSURE: 49814500 -190.46 245.541 56.2835 245.541 418.93 207.455 56.2835 207.455 573.19 GPRESSURE: 49814500 -154.706 258.734 118.55 225.347 319.337 49.4732 -32.367 249.026 756.982 PRESSAVG: 49814500 -13.6935 -4.09058 -4.43103 -4.09058 -26.8935 -10.7193 -4.43103 -10.7193 -4.5031 GPRESSAVG: 49814500 -12.0013 -2.76595 -5.42838 -6.35947 -27.7574 -10.4966 -3.5842 -11.9754 -3.94671 TIMING: 49814500 CPU: 77322.2, 0.0087213/step Wall: 77322.2, 0.00872129/step, 0.449389 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49814500 1875.3663 10342.7117 6823.7971 88.0828 -67647.4242 -573.0375 0.0000 0.0000 22092.2087 -26998.2952 312.1962 -49090.5038 -26832.7105 310.5561 267.2201 307.2044 311723.9876 -15.0301 -14.5685 LDB: ============= START OF LOAD BALANCING ============== 77327.7 LDB: ============== END OF LOAD BALANCING =============== 77327.7 LDB: =============== DONE WITH MIGRATION ================ 77327.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77328 LDB: Largest compute 108 load 0.039887 is 13.3% of average load 0.299359 LDB: Average compute 0.011319 is 3.8% of average load 0.299359 LDB: TIME 77328 LOAD: AVG 0.299359 MAX 0.322687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77328 LOAD: AVG 0.299359 MAX 0.322687 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77328 LOAD: AVG 0.299359 MAX 0.317221 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77328 LDB: =============== DONE WITH MIGRATION ================ 77328 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49815000 WRITING COORDINATES TO RESTART FILE AT STEP 49815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49815000 -204.729 46.5721 -133.038 46.5721 222.354 59.8574 -133.038 59.8574 -880.209 GPRESSURE: 49815000 -162.166 -35.9765 -228.007 66.298 52.2425 7.9729 -86.2523 190.162 -708.493 PRESSAVG: 49815000 1.28977 -56.9785 -5.66037 -56.9785 10.6084 24.1939 -5.66037 24.1939 -19.5127 GPRESSAVG: 49815000 1.58112 -56.4276 -6.22456 -56.5835 11.6176 24.547 -5.99247 22.7531 -19.4888 TIMING: 49815000 CPU: 77326.6, 0.00880849/step Wall: 77326.6, 0.00880849/step, 0.452659 hours remaining, 3775.664062 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: 49815000 1911.8842 10368.9828 6887.5912 79.8032 -67534.1158 -740.3365 0.0000 0.0000 21960.1632 -27066.0276 310.3302 -49026.1909 -26902.7769 310.4592 -287.5279 -272.8055 310956.8450 -2.5382 -2.0967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49815000 PRESSURE: 49815500 -29.2134 60.9821 179.315 60.9821 621.99 -129.285 179.315 -129.285 104.985 GPRESSURE: 49815500 1.77717 1.26533 23.6997 110.795 418.665 -59.6899 221.151 -62.3305 322.626 PRESSAVG: 49815500 -2.37606 -2.72005 1.28682 -2.72005 17.2424 12.8851 1.28682 12.8851 -19.6013 GPRESSAVG: 49815500 -2.31596 -3.70903 2.54968 -2.21882 14.559 11.7802 3.49701 13.2809 -18.0037 TIMING: 49815500 CPU: 77331, 0.00882964/step Wall: 77331, 0.00882964/step, 0.452519 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49815500 1924.2297 10454.2327 6844.1178 89.4925 -67854.0137 -539.1868 0.0000 0.0000 22182.9478 -26898.1801 313.4784 -49081.1278 -26728.2940 311.0032 232.5870 247.6893 311762.8808 -1.5783 -1.9202 PRESSURE: 49816000 -314.467 -243.314 247.75 -243.314 904.435 32.8191 247.75 32.8191 307.205 GPRESSURE: 49816000 -18.7431 -252.865 131.846 69.5288 771.772 -93.8915 365.353 31.2295 153.341 PRESSAVG: 49816000 -26.3968 0.44562 21.1549 0.44562 -2.08039 -18.7602 21.1549 -18.7602 -6.24892 GPRESSAVG: 49816000 -26.2114 -1.81792 21.2649 0.77302 -3.14394 -19.6006 20.774 -17.7951 -6.01774 TIMING: 49816000 CPU: 77335.4, 0.00879882/step Wall: 77335.4, 0.00879882/step, 0.449717 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49816000 1900.7697 10405.6560 6840.0391 84.6418 -67962.0383 -437.0931 0.0000 0.0000 22151.4336 -27016.5912 313.0331 -49168.0249 -26848.0123 312.0798 299.0577 302.1233 310658.0690 -11.5754 -11.7910 PRESSURE: 49816500 -170.609 -383.088 -103.043 -383.088 -280.962 573.133 -103.043 573.133 -459.715 GPRESSURE: 49816500 -229.94 -286.33 -249.096 -430.986 -222.379 448.558 -142.502 476.299 -378.919 PRESSAVG: 49816500 -15.5657 29.0177 -11.057 29.0177 35.5319 -18.2667 -11.057 -18.2667 -19.5899 GPRESSAVG: 49816500 -16.9635 27.4888 -11.629 28.9181 36.6769 -18.3599 -8.93563 -17.9774 -18.8521 TIMING: 49816500 CPU: 77339.8, 0.00878293/step Wall: 77339.8, 0.00878293/step, 0.447685 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49816500 1920.5522 10471.2984 6843.0904 81.7790 -67983.6620 -474.3376 0.0000 0.0000 21810.1856 -27331.0941 308.2107 -49141.2797 -27165.7430 311.4966 -303.7619 -277.0794 310678.7995 0.1254 0.2871 LDB: ============= START OF LOAD BALANCING ============== 77341.8 LDB: ============== END OF LOAD BALANCING =============== 77341.8 LDB: =============== DONE WITH MIGRATION ================ 77341.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77342.1 LDB: Largest compute 280 load 0.042301 is 14.1% of average load 0.299742 LDB: Average compute 0.011330 is 3.8% of average load 0.299742 LDB: TIME 77342.1 LOAD: AVG 0.299742 MAX 0.325279 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77342.1 LOAD: AVG 0.299742 MAX 0.325279 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77342.1 LOAD: AVG 0.299742 MAX 0.317685 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77342.1 LDB: =============== DONE WITH MIGRATION ================ 77342.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49817000 -611.481 -108.775 -198.033 -108.775 -306.713 324.96 -198.033 324.96 -347.049 GPRESSURE: 49817000 -555.715 -46.8327 -184.861 -81.2645 -174.066 373.248 -218.507 300.098 -458.523 PRESSAVG: 49817000 -15.4409 -37.0847 27.4929 -37.0847 60.2284 13.4554 27.4929 13.4554 -22.48 GPRESSAVG: 49817000 -16.4178 -36.0382 27.316 -37.1915 59.5161 10.8288 27.9054 13.7255 -21.6415 TIMING: 49817000 CPU: 77344.3, 0.00882496/step Wall: 77344.3, 0.00882496/step, 0.448602 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49817000 1898.1339 10316.9960 6885.6307 80.7997 -67707.9162 -620.8419 0.0000 0.0000 22074.1617 -27073.0361 311.9411 -49147.1978 -26903.7630 310.9908 -421.7478 -396.1013 312088.7510 7.4358 7.1523 PRESSURE: 49817500 -241.369 1.54167 -288.499 1.54167 -793.388 -217.521 -288.499 -217.521 65.0796 GPRESSURE: 49817500 -405.844 212.178 -367.886 66.974 -675.233 -206.154 -233.301 -320.722 188.192 PRESSAVG: 49817500 -27.3822 -20.21 6.55044 -20.21 17.4623 -21.7772 6.55044 -21.7772 0.186565 GPRESSAVG: 49817500 -25.5712 -18.0016 7.11924 -19.4837 16.4168 -21.2501 7.74491 -20.7087 -1.56631 TIMING: 49817500 CPU: 77348.7, 0.00883876/step Wall: 77348.7, 0.00883876/step, 0.448076 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49817500 1857.7807 10482.4178 6835.4911 89.7821 -67934.1449 -537.7084 0.0000 0.0000 22017.0163 -27189.3653 311.1336 -49206.3816 -27014.3325 311.3093 -323.2258 -297.6282 311278.1489 -3.2445 -3.5736 PRESSURE: 49818000 -798.262 -397.909 237.014 -397.909 -171.451 -114.742 237.014 -114.742 -1001.54 GPRESSURE: 49818000 -604.357 -321.199 180.965 -176.892 -363.503 -168.004 306.617 -138.451 -945.09 PRESSAVG: 49818000 23.7318 10.2577 71.4297 10.2577 -17.6019 -8.97134 71.4297 -8.97134 -9.60955 GPRESSAVG: 49818000 24.3093 8.87994 72.5548 9.91528 -17.1705 -9.03808 71.576 -8.37603 -10.1476 TIMING: 49818000 CPU: 77353.1, 0.00894475/step Wall: 77353.1, 0.00894475/step, 0.452207 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49818000 1954.4185 10450.6518 6851.3819 79.9742 -67785.5183 -734.0805 0.0000 0.0000 21885.5644 -27297.6081 309.2760 -49183.1725 -27130.6542 311.9195 -657.0853 -637.6501 310778.5087 -1.1599 -1.0029 LDB: ============= START OF LOAD BALANCING ============== 77356 LDB: ============== END OF LOAD BALANCING =============== 77356 LDB: =============== DONE WITH MIGRATION ================ 77356 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77356.3 LDB: Largest compute 280 load 0.041613 is 13.9% of average load 0.300318 LDB: Average compute 0.011363 is 3.8% of average load 0.300318 LDB: TIME 77356.3 LOAD: AVG 0.300318 MAX 0.324881 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77356.3 LOAD: AVG 0.300318 MAX 0.324881 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77356.3 LOAD: AVG 0.300318 MAX 0.317859 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77356.3 LDB: =============== DONE WITH MIGRATION ================ 77356.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49818500 92.455 -20.9706 38.4021 -20.9706 -30.9171 -55.5251 38.4021 -55.5251 -731.883 GPRESSURE: 49818500 186.938 104.028 134.453 99.8174 -267.018 -111.972 -22.9168 -125.006 -558.031 PRESSAVG: 49818500 47.4668 15.7132 -16.8594 15.7132 -13.3345 -38.8157 -16.8594 -38.8157 -13.4999 GPRESSAVG: 49818500 45.7797 15.1112 -17.6069 16.2527 -10.506 -39.0824 -18.6718 -40.288 -13.488 TIMING: 49818500 CPU: 77357.6, 0.00885027/step Wall: 77357.6, 0.00885027/step, 0.446201 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49818500 1906.6490 10439.3336 6864.5530 91.3832 -67901.8334 -677.6764 0.0000 0.0000 22146.7083 -27130.8827 312.9663 -49277.5910 -26958.9956 310.1941 -223.4482 -212.7038 310637.7218 6.8775 7.2619 PRESSURE: 49819000 156.549 -465.266 -223.862 -465.266 -443.206 93.4739 -223.862 93.4739 526.693 GPRESSURE: 49819000 218.338 -537.617 -220.445 -414.16 -447.379 131.122 -67.1196 262.173 458.605 PRESSAVG: 49819000 48.6027 -23.1284 -53.3133 -23.1284 -34.6852 -6.34778 -53.3133 -6.34778 18.9575 GPRESSAVG: 49819000 50.6446 -24.7189 -56.9034 -23.5677 -34.6421 -5.04727 -52.5332 -6.88373 18.2965 TIMING: 49819000 CPU: 77362, 0.00888861/step Wall: 77362, 0.00888861/step, 0.4469 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49819000 1845.0701 10358.3820 6845.0949 86.0032 -67827.8204 -513.5175 0.0000 0.0000 22086.5850 -27120.2029 312.1167 -49206.7878 -26952.1674 311.2035 80.0122 76.5214 311177.9499 10.9583 11.4330 PRESSURE: 49819500 -39.1682 194.217 -222.91 194.217 -233.781 121.314 -222.91 121.314 -465.08 GPRESSURE: 49819500 -39.6155 309.12 -84.0531 225.102 -249.963 242.706 -100.962 85.1593 -410.571 PRESSAVG: 49819500 -24.9845 48.6466 -0.278315 48.6466 41.3079 36.755 -0.278315 36.755 -8.35039 GPRESSAVG: 49819500 -28.2567 47.3944 3.38669 51.9777 41.6953 35.8181 1.16473 36.4445 -7.48273 TIMING: 49819500 CPU: 77366.4, 0.00882894/step Wall: 77366.4, 0.00882894/step, 0.442673 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49819500 1826.0264 10400.3347 6856.9150 75.6943 -67543.4564 -754.7436 0.0000 0.0000 21968.0222 -27171.2074 310.4412 -49139.2296 -27002.1453 311.2424 -246.0098 -233.3833 311466.9650 2.6577 1.9853 LDB: ============= START OF LOAD BALANCING ============== 77370.1 LDB: ============== END OF LOAD BALANCING =============== 77370.1 LDB: =============== DONE WITH MIGRATION ================ 77370.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77370.5 LDB: Largest compute 2566 load 0.039554 is 13.2% of average load 0.300265 LDB: Average compute 0.011343 is 3.8% of average load 0.300265 LDB: TIME 77370.5 LOAD: AVG 0.300265 MAX 0.32288 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77370.5 LOAD: AVG 0.300265 MAX 0.32288 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77370.5 LOAD: AVG 0.300265 MAX 0.317051 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77370.5 LDB: =============== DONE WITH MIGRATION ================ 77370.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49820000 WRITING COORDINATES TO RESTART FILE AT STEP 49820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49820000 630.387 -94.5274 130.555 -94.5274 934.661 78.1538 130.555 78.1538 660.163 GPRESSURE: 49820000 754.277 -35.025 11.2825 -197.15 958.745 236.757 108.364 50.8647 553.324 PRESSAVG: 49820000 5.48141 7.60885 -54.1315 7.60885 -7.78215 33.1607 -54.1315 33.1607 -21.7445 GPRESSAVG: 49820000 5.93658 7.72286 -54.7766 4.85716 -6.75242 33.9665 -55.1852 30.5685 -23.6499 TIMING: 49820000 CPU: 77370.8, 0.00882119/step Wall: 77370.8, 0.00882119/step, 0.441059 hours remaining, 3775.664062 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: 49820000 1860.1730 10358.0398 6834.9443 82.7069 -68033.1206 -515.4024 0.0000 0.0000 22012.2308 -27400.4281 311.0659 -49412.6590 -27229.1415 310.5507 741.7372 755.4485 310708.6536 -8.0151 -8.1552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49820000 PRESSURE: 49820500 881.977 21.3979 94.1669 21.3979 -218.313 -179.463 94.1669 -179.463 -131.276 GPRESSURE: 49820500 916.518 32.8574 -34.8669 -20.6134 -119.864 76.2695 93.6356 -43.9718 -184.286 PRESSAVG: 49820500 10.6255 -14.9469 0.311627 -14.9469 17.3484 9.53497 0.311627 9.53497 -7.26585 GPRESSAVG: 49820500 12.9174 -17.033 0.483217 -14.4351 15.2771 10.4196 -0.868253 9.97961 -6.4216 TIMING: 49820500 CPU: 77375.2, 0.00874957/step Wall: 77375.2, 0.00874957/step, 0.436263 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49820500 1866.5800 10264.3481 6891.5640 71.3058 -68130.1879 -362.7626 0.0000 0.0000 21837.4558 -27561.6968 308.5961 -49399.1526 -27385.8100 309.1155 177.4626 204.1231 310907.3452 6.9027 7.2577 PRESSURE: 49821000 -216.465 -154.515 446.189 -154.515 -74.8374 -255.225 446.189 -255.225 76.7237 GPRESSURE: 49821000 -192.871 -256.712 444.927 6.36685 9.59737 -238.764 339.878 3.50061 23.7092 PRESSAVG: 49821000 25.7017 -24.1541 34.3981 -24.1541 32.983 -9.90059 34.3981 -9.90059 -11.0555 GPRESSAVG: 49821000 26.0718 -23.6691 33.7751 -22.1773 35.2289 -11.0874 35.0939 -8.56606 -13.272 TIMING: 49821000 CPU: 77379.6, 0.00883406/step Wall: 77379.6, 0.00883406/step, 0.439249 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49821000 1828.2885 10307.1711 6893.2167 86.3524 -67820.6793 -735.8124 0.0000 0.0000 22027.3726 -27414.0904 311.2799 -49441.4630 -27247.6542 308.9995 -71.5261 -53.1882 310505.0803 15.8764 16.0095 LDB: ============= START OF LOAD BALANCING ============== 77384.2 LDB: ============== END OF LOAD BALANCING =============== 77384.2 LDB: =============== DONE WITH MIGRATION ================ 77384.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77384.6 LDB: Largest compute 2478 load 0.040872 is 13.6% of average load 0.299945 LDB: Average compute 0.011356 is 3.8% of average load 0.299945 LDB: TIME 77384.6 LOAD: AVG 0.299945 MAX 0.323574 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77384.6 LOAD: AVG 0.299945 MAX 0.323574 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77384.6 LOAD: AVG 0.299945 MAX 0.317208 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77384.6 LDB: =============== DONE WITH MIGRATION ================ 77384.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49821500 -47.4149 -245.676 -30.7969 -245.676 -271.281 -417.416 -30.7969 -417.416 -74.1088 GPRESSURE: 49821500 -138.515 -444.282 175.761 -167.044 -121.277 -516.158 -78.7535 -321.299 -65.4189 PRESSAVG: 49821500 95.5819 -30.7429 -49.3245 -30.7429 -35.9024 -5.68698 -49.3245 -5.68698 21.7035 GPRESSAVG: 49821500 95.7183 -30.4986 -51.0835 -33.6926 -36.1399 -3.79555 -49.8366 -4.27261 22.679 TIMING: 49821500 CPU: 77384.1, 0.00885552/step Wall: 77384.1, 0.00885553/step, 0.439087 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49821500 1887.1262 10371.3916 6802.8947 82.3568 -67763.6390 -559.8379 0.0000 0.0000 21954.2052 -27225.5024 310.2460 -49179.7076 -27055.2659 309.2480 -130.9350 -108.4039 311231.7807 27.1277 27.4191 PRESSURE: 49822000 -228.408 458.912 127.563 458.912 -7.08058 -311.581 127.563 -311.581 420.301 GPRESSURE: 49822000 -242.759 357.549 -49.9879 515.03 119.462 -398.267 41.6997 -192.179 369.328 PRESSAVG: 49822000 8.7167 17.7685 13.8829 17.7685 -11.5492 -51.5735 13.8829 -51.5735 -1.62392 GPRESSAVG: 49822000 9.11708 19.4487 15.143 18.8101 -13.3043 -50.5671 12.8923 -52.268 -1.65537 TIMING: 49822000 CPU: 77388.4, 0.00875648/step Wall: 77388.4, 0.00875648/step, 0.432959 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49822000 1859.2381 10273.1742 6842.8140 83.4555 -67581.8980 -679.6339 0.0000 0.0000 22026.8331 -27176.0170 311.2723 -49202.8501 -27008.9310 309.6850 61.6041 82.0103 311190.6260 -1.4855 -1.9475 PRESSURE: 49822500 -469.059 -257.217 -83.5832 -257.217 -89.3172 -247.586 -83.5832 -247.586 138.037 GPRESSURE: 49822500 -355.23 -268.716 -109.55 -132.971 9.56174 -208.179 80.3001 -248.902 -6.08321 PRESSAVG: 49822500 -23.1985 33.1002 93.6173 33.1002 11.5185 0.868147 93.6173 0.868147 -0.481415 GPRESSAVG: 49822500 -23.1381 34.557 94.3119 34.0477 11.3698 -1.41689 96.6868 1.04264 -0.545817 TIMING: 49822500 CPU: 77392.8, 0.0088074/step Wall: 77392.8, 0.0088074/step, 0.434254 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49822500 1826.2374 10234.3742 6868.6860 84.4435 -67540.7707 -689.9657 0.0000 0.0000 22123.0241 -27093.9713 312.6316 -49216.9954 -26907.2940 310.7049 -140.1133 -117.2504 312253.8180 -4.0538 -4.1047 LDB: ============= START OF LOAD BALANCING ============== 77398.3 LDB: ============== END OF LOAD BALANCING =============== 77398.3 LDB: =============== DONE WITH MIGRATION ================ 77398.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77398.7 LDB: Largest compute 280 load 0.045271 is 15.1% of average load 0.300425 LDB: Average compute 0.011383 is 3.8% of average load 0.300425 LDB: TIME 77398.7 LOAD: AVG 0.300425 MAX 0.326939 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77398.7 LOAD: AVG 0.300425 MAX 0.326939 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77398.7 LOAD: AVG 0.300425 MAX 0.318061 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77398.7 LDB: =============== DONE WITH MIGRATION ================ 77398.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49823000 -856.969 -247.819 147.523 -247.819 363.973 19.956 147.523 19.956 50.3074 GPRESSURE: 49823000 -808.96 -187.105 319.731 131.784 277.055 124.438 99.673 -6.47353 131.396 PRESSAVG: 49823000 -91.9813 -4.95692 50.6645 -4.95692 76.6938 23.2227 50.6645 23.2227 -9.86062 GPRESSAVG: 49823000 -90.4763 -5.32433 52.3825 -6.11486 75.9456 22.7374 51.1818 21.5949 -10.8485 TIMING: 49823000 CPU: 77397.3, 0.00884577/step Wall: 77397.3, 0.00884577/step, 0.434917 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49823000 1895.2552 10476.6382 6870.9662 83.1968 -67648.6074 -753.4592 0.0000 0.0000 21968.6919 -27107.3182 310.4507 -49076.0102 -26943.6440 311.1156 -147.5628 -133.5034 311450.8059 -8.3827 -8.4597 PRESSURE: 49823500 148.853 -271.829 -301.068 -271.829 -175.062 -133.116 -301.068 -133.116 222.227 GPRESSURE: 49823500 146.016 -116.188 -251.24 -321.617 -147.277 -162.496 -323.783 -215.065 169.783 PRESSAVG: 49823500 -7.04962 9.61738 -16.9899 9.61738 18.672 19.3686 -16.9899 19.3686 7.98905 GPRESSAVG: 49823500 -6.1608 9.2593 -18.0543 11.1826 19.2366 20.462 -15.7547 19.9556 7.33888 TIMING: 49823500 CPU: 77401.7, 0.0088614/step Wall: 77401.7, 0.0088614/step, 0.434455 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49823500 1910.7898 10373.7925 6926.7898 96.8787 -67816.1931 -649.1489 0.0000 0.0000 22015.3252 -27141.7661 311.1097 -49157.0912 -26975.1959 310.4630 65.3393 56.1739 310524.4319 6.5371 6.8049 PRESSURE: 49824000 -669.101 149.652 -356.012 149.652 -364.428 153.175 -356.012 153.175 -438.441 GPRESSURE: 49824000 -506.533 115.137 -290.467 96.7479 -352.671 209.558 -250.036 111.536 -538.233 PRESSAVG: 49824000 11.9117 -56.5835 1.14922 -56.5835 47.7028 -14.7099 1.14922 -14.7099 -6.92002 GPRESSAVG: 49824000 12.6802 -57.546 1.49187 -58.9226 48.3091 -15.4121 4.0311 -16.0715 -6.16707 TIMING: 49824000 CPU: 77406.1, 0.00882373/step Wall: 77406.1, 0.00882373/step, 0.431382 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49824000 1893.9666 10404.2745 6897.3395 85.7290 -67626.7432 -805.0629 0.0000 0.0000 22033.5966 -27116.9000 311.3679 -49150.4966 -26938.3158 311.3382 -490.6564 -465.8120 310328.9465 17.5648 18.2741 PRESSURE: 49824500 -294.957 -62.7659 -69.1373 -62.7659 -536.705 61.5568 -69.1373 61.5568 -99.4097 GPRESSURE: 49824500 -293.604 -30.6355 -8.60154 -191.505 -570.625 5.58057 -125.702 44.6703 -51.4031 PRESSAVG: 49824500 3.19662 -23.0281 8.85106 -23.0281 -13.9555 48.2197 8.85106 48.2197 -13.9512 GPRESSAVG: 49824500 2.77931 -24.6711 8.1526 -22.1258 -14.8724 49.0066 8.10509 48.5181 -13.6112 TIMING: 49824500 CPU: 77410.5, 0.00883005/step Wall: 77410.5, 0.00883005/step, 0.430465 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49824500 1840.5153 10286.4981 6871.4746 80.8649 -67785.7615 -665.9015 0.0000 0.0000 21970.9865 -27401.3237 310.4831 -49372.3102 -27226.8244 309.3482 -310.3573 -305.2109 310863.8758 -8.2367 -8.5681 LDB: ============= START OF LOAD BALANCING ============== 77412.5 LDB: ============== END OF LOAD BALANCING =============== 77412.5 LDB: =============== DONE WITH MIGRATION ================ 77412.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77412.8 LDB: Largest compute 280 load 0.040861 is 13.6% of average load 0.299840 LDB: Average compute 0.011349 is 3.8% of average load 0.299840 LDB: TIME 77412.8 LOAD: AVG 0.29984 MAX 0.326198 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77412.8 LOAD: AVG 0.29984 MAX 0.326198 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77412.8 LOAD: AVG 0.29984 MAX 0.317423 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77412.8 LDB: =============== DONE WITH MIGRATION ================ 77412.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49825000 WRITING COORDINATES TO RESTART FILE AT STEP 49825000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49825000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49825000 670.317 -50.5754 -20.0678 -50.5754 627.802 169.148 -20.0678 169.148 -103.917 GPRESSURE: 49825000 372.761 -28.678 66.7179 -153.296 678.391 223.321 -217.124 173.897 193.52 PRESSAVG: 49825000 86.302 -12.9729 -10.0752 -12.9729 -36.6335 -35.7934 -10.0752 -35.7934 11.9067 GPRESSAVG: 49825000 87.2254 -11.4242 -9.25909 -14.8283 -36.9884 -35.6021 -8.51132 -34.7377 11.459 TIMING: 49825000 CPU: 77415.1, 0.00923018/step Wall: 77415.1, 0.00923018/step, 0.448689 hours remaining, 3775.664062 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: 49825000 1881.5731 10316.5098 6919.5398 86.9049 -67997.7499 -515.3198 0.0000 0.0000 21878.1975 -27430.3445 309.1719 -49308.5421 -27264.5642 308.9754 398.0675 414.8908 309390.1040 20.5250 20.5654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49825000 PRESSURE: 49825500 212.974 30.1716 304.444 30.1716 133.268 44.6739 304.444 44.6739 -641.797 GPRESSURE: 49825500 309.027 280.066 402.289 -15.8272 116.362 68.124 216.383 92.4907 -644.067 PRESSAVG: 49825500 -2.80286 41.0825 44.9456 41.0825 -11.246 -73.905 44.9456 -73.905 -12.3292 GPRESSAVG: 49825500 -1.73682 41.4501 45.8663 43.2458 -10.2541 -73.1903 42.395 -74.8183 -12.9557 TIMING: 49825500 CPU: 77419.6, 0.00884945/step Wall: 77419.6, 0.00884945/step, 0.428953 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49825500 1926.3109 10277.2890 6892.8917 88.3939 -67967.7656 -613.7619 0.0000 0.0000 21954.3804 -27442.2616 310.2484 -49396.6420 -27271.0874 309.4493 -98.5184 -72.8929 310780.5256 -8.7927 -8.3155 PRESSURE: 49826000 -261.545 99.7316 -495.252 99.7316 31.5871 210.199 -495.252 210.199 -151.387 GPRESSURE: 49826000 -37.1005 67.3883 -505.649 44.6455 -38.3821 81.6325 -354.614 8.49828 -239.06 PRESSAVG: 49826000 -35.5898 -29.3251 93.3128 -29.3251 19.2771 46.1662 93.3128 46.1662 -27.2461 GPRESSAVG: 49826000 -35.3672 -29.0237 93.4436 -29.3382 16.491 44.2123 93.1818 45.7282 -25.6701 TIMING: 49826000 CPU: 77424, 0.00893309/step Wall: 77424, 0.00893309/step, 0.431766 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49826000 1881.8345 10363.6226 6904.7257 74.4472 -67922.3768 -679.7338 0.0000 0.0000 21893.3019 -27484.1787 309.3853 -49377.4806 -27310.2690 309.0075 -127.1149 -104.8474 310458.3249 -14.5196 -14.8488 LDB: ============= START OF LOAD BALANCING ============== 77426.9 LDB: ============== END OF LOAD BALANCING =============== 77426.9 LDB: =============== DONE WITH MIGRATION ================ 77426.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77427.2 LDB: Largest compute 112 load 0.041197 is 13.7% of average load 0.300481 LDB: Average compute 0.011363 is 3.8% of average load 0.300481 LDB: TIME 77427.2 LOAD: AVG 0.300481 MAX 0.323053 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77427.2 LOAD: AVG 0.300481 MAX 0.323053 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77427.2 LOAD: AVG 0.300481 MAX 0.318396 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77427.2 LDB: =============== DONE WITH MIGRATION ================ 77427.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49826500 17.948 -207.053 52.4808 -207.053 217.828 229.634 52.4808 229.634 -129.151 GPRESSURE: 49826500 131.88 -205.953 159.151 -111.228 279.242 256.211 -60.9956 354.857 -179.662 PRESSAVG: 49826500 -35.5983 -26.0795 42.2503 -26.0795 79.3745 -9.37789 42.2503 -9.37789 38.6932 GPRESSAVG: 49826500 -36.4657 -26.0709 44.0591 -26.709 79.4643 -8.05548 44.7567 -9.0907 37.8982 TIMING: 49826500 CPU: 77428.5, 0.00887809/step Wall: 77428.5, 0.00887809/step, 0.427875 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49826500 1907.8857 10283.5558 6974.6354 71.9788 -67919.9254 -580.7876 0.0000 0.0000 22108.2919 -27154.3653 312.4234 -49262.6572 -26976.4097 310.5152 35.5419 77.1534 309334.5996 27.4898 26.9656 PRESSURE: 49827000 -170.214 34.6043 250.988 34.6043 45.634 119.201 250.988 119.201 301.329 GPRESSURE: 49827000 -90.5522 190.105 272.482 -9.77302 -64.0706 254.479 311.064 31.435 405.976 PRESSAVG: 49827000 8.48992 35.0118 -46.4251 35.0118 -1.22119 -38.1976 -46.4251 -38.1976 -6.59221 GPRESSAVG: 49827000 6.78046 36.1589 -46.3673 35.0782 -0.680212 -36.7702 -45.4236 -37.6154 -4.96105 TIMING: 49827000 CPU: 77432.9, 0.00881324/step Wall: 77432.9, 0.00881324/step, 0.423525 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49827000 1898.1844 10426.9108 6935.6132 73.8229 -67903.9574 -615.9108 0.0000 0.0000 21985.0886 -27200.2484 310.6824 -49185.3370 -27030.5200 310.3911 58.9165 83.7844 309993.4263 0.2255 0.3797 PRESSURE: 49827500 212.291 252.138 26.4517 252.138 180.142 285.348 26.4517 285.348 -220.363 GPRESSURE: 49827500 105.976 193.54 30.4515 259.663 253.106 189.454 104.916 87.9313 -120.593 PRESSAVG: 49827500 44.7201 19.4214 -81.5985 19.4214 -26.2917 11.5324 -81.5985 11.5324 -11.1851 GPRESSAVG: 49827500 45.412 20.0699 -81.1636 17.6989 -25.3244 10.4533 -82.5182 12.4631 -12.7449 TIMING: 49827500 CPU: 77437.3, 0.00880859/step Wall: 77437.3, 0.00880859/step, 0.422078 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49827500 1838.4996 10465.8025 6900.0559 78.3409 -68130.9868 -443.7533 0.0000 0.0000 22078.2902 -27213.7510 311.9995 -49292.0412 -27042.3652 310.5472 57.3566 79.4962 309481.9494 2.4144 2.4476 LDB: ============= START OF LOAD BALANCING ============== 77441 LDB: ============== END OF LOAD BALANCING =============== 77441 LDB: =============== DONE WITH MIGRATION ================ 77441 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77441.3 LDB: Largest compute 280 load 0.041996 is 14.0% of average load 0.300448 LDB: Average compute 0.011401 is 3.8% of average load 0.300448 LDB: TIME 77441.4 LOAD: AVG 0.300448 MAX 0.322694 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77441.4 LOAD: AVG 0.300448 MAX 0.322694 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77441.4 LOAD: AVG 0.300448 MAX 0.318145 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77441.4 LDB: =============== DONE WITH MIGRATION ================ 77441.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49828000 -71.4191 196.09 -61.9852 196.09 375.397 180.897 -61.9852 180.897 88.8507 GPRESSURE: 49828000 -150.542 72.0541 -86.665 238.171 517.285 43.0307 130.373 -38.8486 94.7672 PRESSAVG: 49828000 39.5187 30.1578 -60.2419 30.1578 27.1021 47.7746 -60.2419 47.7746 7.44974 GPRESSAVG: 49828000 37.7054 30.4176 -59.5905 31.7121 26.1571 48.3619 -61.8169 47.5389 7.409 TIMING: 49828000 CPU: 77441.7, 0.008871/step Wall: 77441.7, 0.008871/step, 0.423837 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49828000 1912.5741 10384.2910 6892.4076 84.2192 -67753.6851 -648.6841 0.0000 0.0000 21814.7967 -27314.0805 308.2759 -49128.8772 -27144.5865 311.1300 130.9429 153.8366 310735.5566 24.6902 23.7572 PRESSURE: 49828500 154.976 -196.772 276.491 -196.772 -452.682 476.411 276.491 476.411 469.01 GPRESSURE: 49828500 291.79 -100.78 396.597 -250.89 -275.783 437.325 193.636 563.399 260.569 PRESSAVG: 49828500 45.3383 -36.794 53.6529 -36.794 2.18048 -42.2134 53.6529 -42.2134 -21.8315 GPRESSAVG: 49828500 46.5052 -33.8063 52.7452 -36.7572 3.34263 -41.8525 52.9276 -43.2437 -21.9499 TIMING: 49828500 CPU: 77446.1, 0.00883293/step Wall: 77446.1, 0.00883293/step, 0.420791 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49828500 1901.3885 10357.4795 6907.3181 80.8226 -67975.5322 -492.9968 0.0000 0.0000 21901.7363 -27319.7840 309.5045 -49221.5203 -27149.5045 310.7741 57.1011 92.1917 310868.4159 8.5624 9.2993 PRESSURE: 49829000 -497.901 -129.353 44.4016 -129.353 -46.4403 -571.81 44.4016 -571.81 -104.339 GPRESSURE: 49829000 -333.682 -54.8056 271.032 -230.435 -84.3333 -552.888 41.774 -346.274 -170.403 PRESSAVG: 49829000 2.3191 -48.4306 17.3265 -48.4306 -11.4408 48.0736 17.3265 48.0736 0.576202 GPRESSAVG: 49829000 2.53822 -49.7909 17.3566 -45.9974 -10.765 47.4402 17.2665 47.4037 2.43201 TIMING: 49829000 CPU: 77450.6, 0.0088464/step Wall: 77450.6, 0.0088464/step, 0.420204 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49829000 1852.8126 10197.0601 6909.5118 92.4516 -67896.3019 -609.4355 0.0000 0.0000 21956.2114 -27497.6899 310.2743 -49453.9012 -27327.7489 309.4680 -216.2267 -196.1397 311335.5610 -2.8485 -1.9316 LDB: ============= START OF LOAD BALANCING ============== 77455.1 LDB: ============== END OF LOAD BALANCING =============== 77455.1 LDB: =============== DONE WITH MIGRATION ================ 77455.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77455.5 LDB: Largest compute 2478 load 0.038920 is 12.9% of average load 0.301091 LDB: Average compute 0.011384 is 3.8% of average load 0.301091 LDB: TIME 77455.5 LOAD: AVG 0.301091 MAX 0.321213 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77455.5 LOAD: AVG 0.301091 MAX 0.321213 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77455.5 LOAD: AVG 0.301091 MAX 0.317586 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77455.5 LDB: =============== DONE WITH MIGRATION ================ 77455.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49829500 154.431 371.517 33.859 371.517 -210.236 -5.48577 33.859 -5.48577 74.071 GPRESSURE: 49829500 117.365 347.853 43.2583 325.066 -128.442 -61.053 37.3777 47.2715 121.882 PRESSAVG: 49829500 -24.3362 -32.8408 24.7838 -32.8408 48.6724 45.6035 24.7838 45.6035 -9.01723 GPRESSAVG: 49829500 -24.0185 -31.7855 26.0674 -35.4281 46.8945 47.2406 24.2633 44.8673 -7.88406 TIMING: 49829500 CPU: 77455, 0.00881847/step Wall: 77455, 0.00881847/step, 0.417653 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49829500 1860.2080 10159.7430 6849.9628 82.1343 -67861.0374 -441.6394 0.0000 0.0000 21964.3833 -27386.2454 310.3898 -49350.6288 -27214.9093 309.3654 6.0889 36.9353 311792.3492 5.1063 4.9973 WRITING COORDINATES TO DCD FILE AT STEP 49830000 WRITING COORDINATES TO RESTART FILE AT STEP 49830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49830000 -14.8398 -84.9282 175.881 -84.9282 -23.9711 -282.132 175.881 -282.132 575.453 GPRESSURE: 49830000 9.23421 -9.58589 205.812 -159.842 -99.5199 -247.96 139.608 -193.254 640.522 PRESSAVG: 49830000 28.1304 -15.0291 -21.3018 -15.0291 -8.4044 22.7869 -21.3018 22.7869 -16.948 GPRESSAVG: 49830000 27.9416 -12.7162 -22.1087 -13.9748 -7.52336 19.6792 -20.0362 25.2303 -16.8205 TIMING: 49830000 CPU: 77459.4, 0.00878229/step Wall: 77459.4, 0.00878229/step, 0.414719 hours remaining, 3775.664062 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: 49830000 1914.2879 10290.0858 6865.0392 87.7309 -67818.1279 -479.0695 0.0000 0.0000 21957.1371 -27182.9165 310.2874 -49140.0536 -27000.8080 309.7669 178.8806 183.4119 311347.0963 0.9260 1.1993 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49830000 PRESSURE: 49830500 -50.4212 -134.587 436.177 -134.587 -435.428 -262.16 436.177 -262.16 -347.953 GPRESSURE: 49830500 -48.4832 -59.9859 501.527 -355.687 -387.058 -87.9843 182.254 -304.132 -333.436 PRESSAVG: 49830500 -9.35282 -33.5477 -13.2371 -33.5477 71.1217 11.7119 -13.2371 11.7119 -22.1884 GPRESSAVG: 49830500 -8.41945 -35.5132 -12.0484 -32.6705 70.7128 13.3167 -12.8136 11.8905 -21.8444 TIMING: 49830500 CPU: 77463.7, 0.00873473/step Wall: 77463.7, 0.00873473/step, 0.41126 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49830500 1860.5198 10472.3706 6862.1243 89.1861 -67733.2677 -750.6070 0.0000 0.0000 22107.3987 -27092.2752 312.4108 -49199.6739 -26915.9414 311.3164 -277.9341 -256.3257 311543.1624 13.1935 13.4830 LDB: ============= START OF LOAD BALANCING ============== 77469.2 LDB: ============== END OF LOAD BALANCING =============== 77469.2 LDB: =============== DONE WITH MIGRATION ================ 77469.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77469.5 LDB: Largest compute 2478 load 0.040819 is 13.7% of average load 0.298760 LDB: Average compute 0.011317 is 3.8% of average load 0.298760 LDB: TIME 77469.5 LOAD: AVG 0.29876 MAX 0.318223 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77469.5 LOAD: AVG 0.29876 MAX 0.318223 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77469.5 LOAD: AVG 0.29876 MAX 0.315859 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77469.5 LDB: =============== DONE WITH MIGRATION ================ 77469.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49831000 -366.325 -184.167 -208.08 -184.167 -11.558 17.5811 -208.08 17.5811 36.2616 GPRESSURE: 49831000 -521.785 -376.021 -205.532 -64.0616 3.43728 -91.0013 -220.602 -197.909 215.98 PRESSAVG: 49831000 -16.22 -48.5375 -44.5253 -48.5375 19.4439 -21.8407 -44.5253 -21.8407 23.015 GPRESSAVG: 49831000 -17.9351 -47.371 -45.166 -48.9686 18.9128 -21.7633 -45.4656 -22.8882 25.3132 TIMING: 49831000 CPU: 77468.1, 0.00880665/step Wall: 77468.1, 0.00880665/step, 0.413423 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49831000 1910.7780 10342.1498 6826.0815 85.3040 -67918.9642 -455.3723 0.0000 0.0000 22044.4654 -27165.5577 311.5215 -49210.0231 -27000.2404 311.0439 -113.8737 -100.7891 311410.8282 8.7463 8.7636 PRESSURE: 49831500 -294.179 -228.97 -149.746 -228.97 -58.1631 188.318 -149.746 188.318 -422.862 GPRESSURE: 49831500 -126.13 -126.359 -157.442 -290.512 -162.831 196.882 -350.92 247.851 -407.206 PRESSAVG: 49831500 29.6746 -80.1236 -51.4474 -80.1236 -3.49582 70.3684 -51.4474 70.3684 -3.26457 GPRESSAVG: 49831500 30.9555 -79.5221 -51.2745 -81.0456 -2.48135 68.7453 -50.9601 72.1765 -3.4176 TIMING: 49831500 CPU: 77472.5, 0.00882757/step Wall: 77472.5, 0.00882757/step, 0.41318 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49831500 1893.3814 10292.8212 6874.4108 87.0494 -68003.5366 -522.3681 0.0000 0.0000 21929.4601 -27448.7819 309.8963 -49378.2420 -27266.1815 310.1336 -258.4015 -232.0557 309920.6288 7.6381 8.3522 PRESSURE: 49832000 434.067 174.226 270.822 174.226 -20.1901 -106.843 270.822 -106.843 169.204 GPRESSURE: 49832000 395.245 97.894 138.186 -95.5356 128.901 -170.345 42.3697 -149.404 100.068 PRESSAVG: 49832000 -55.9197 -63.4841 38.3365 -63.4841 9.92914 0.58181 38.3365 0.58181 18.2067 GPRESSAVG: 49832000 -54.3771 -65.6329 38.3167 -63.0026 11.2762 1.02351 39.537 -2.24368 16.994 TIMING: 49832000 CPU: 77477, 0.00884938/step Wall: 77477, 0.00884938/step, 0.412971 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49832000 1821.7246 10234.3270 6864.2787 80.8644 -67902.2140 -550.0294 0.0000 0.0000 21898.7307 -27552.3178 309.4620 -49451.0485 -27383.0149 308.5216 194.3602 208.0715 309779.1343 -9.2613 -8.7023 PRESSURE: 49832500 -275.007 49.5598 91.7643 49.5598 -227.583 -103.987 91.7643 -103.987 156.037 GPRESSURE: 49832500 -206.444 276.35 16.6861 -10.5817 -272.406 -109.464 31.9588 100.267 185.122 PRESSAVG: 49832500 18.2329 -4.04043 35.2009 -4.04043 -18.1068 -27.7654 35.2009 -27.7654 -24.5242 GPRESSAVG: 49832500 16.2217 -5.64697 34.9782 -3.7291 -19.0977 -28.5511 35.6238 -28.8691 -24.5366 TIMING: 49832500 CPU: 77481.4, 0.00882046/step Wall: 77481.4, 0.00882046/step, 0.410396 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49832500 1855.5879 10184.4932 6923.2453 85.6199 -67481.5312 -844.4012 0.0000 0.0000 21986.9855 -27290.0007 310.7092 -49276.9862 -27110.7803 309.5969 -115.5177 -97.9093 310276.4685 -8.1327 -9.1375 LDB: ============= START OF LOAD BALANCING ============== 77483.3 LDB: ============== END OF LOAD BALANCING =============== 77483.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77483.3 LDB: ============= START OF LOAD BALANCING ============== 77483.7 LDB: Largest compute 280 load 0.039376 is 13.1% of average load 0.300758 LDB: Average compute 0.011380 is 3.8% of average load 0.300758 LDB: TIME 77483.7 LOAD: AVG 0.300758 MAX 0.32546 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77483.7 LOAD: AVG 0.300758 MAX 0.32546 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77483.7 LOAD: AVG 0.300758 MAX 0.318675 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77483.7 LDB: =============== DONE WITH MIGRATION ================ 77483.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49833000 -1.18707 -173.286 135.208 -173.286 122.289 273.724 135.208 273.724 558.226 GPRESSURE: 49833000 173.688 -108.032 290.11 -235.512 25.5492 196.808 319.95 179.009 533.222 PRESSAVG: 49833000 15.994 -8.77465 57.7303 -8.77465 36.063 -33.8087 57.7303 -33.8087 -4.18675 GPRESSAVG: 49833000 16.693 -7.00213 55.47 -7.96588 36.7134 -34.721 57.869 -33.3669 -5.07669 TIMING: 49833000 CPU: 77485.8, 0.00884373/step Wall: 77485.8, 0.00884373/step, 0.410251 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49833000 1873.7857 10322.6932 6923.2658 96.8944 -67649.9730 -453.5531 0.0000 0.0000 21924.4608 -26962.4263 309.8256 -48886.8871 -26787.1011 311.3942 226.4427 244.1528 309897.0957 15.9567 16.1099 PRESSURE: 49833500 309.518 -253.63 51.9771 -253.63 -146.308 33.0414 51.9771 33.0414 601.201 GPRESSURE: 49833500 411.253 -163.048 -66.9888 -79.5628 -137.017 170.645 225.009 -146.889 528.193 PRESSAVG: 49833500 80.9981 6.11904 -70.9466 6.11904 -4.70115 15.7816 -70.9466 15.7816 0.931609 GPRESSAVG: 49833500 81.3839 5.14305 -71.1237 6.64277 -4.67337 14.76 -70.857 17.524 1.6651 TIMING: 49833500 CPU: 77490.2, 0.00882727/step Wall: 77490.2, 0.00882726/step, 0.408261 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49833500 1786.7615 10448.8780 6827.0325 89.8478 -67533.5874 -668.1517 0.0000 0.0000 22005.1933 -27044.0259 310.9665 -49049.2192 -26882.8440 310.7924 254.8038 267.4762 311031.6886 25.7429 26.1252 PRESSURE: 49834000 -458.77 -352.718 -205.967 -352.718 -664.666 13.6185 -205.967 13.6185 -46.827 GPRESSURE: 49834000 -389.752 -254.923 -142.215 -291.756 -644.155 138.899 -113.341 0.829989 -33.9791 PRESSAVG: 49834000 15.8302 -29.2275 28.8537 -29.2275 -19.4375 -45.7023 28.8537 -45.7023 18.4884 GPRESSAVG: 49834000 16.8756 -27.2748 28.1825 -29.0522 -18.3917 -44.9797 28.9909 -46.0328 17.6965 TIMING: 49834000 CPU: 77494.6, 0.00875639/step Wall: 77494.6, 0.0087564/step, 0.403767 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49834000 1822.2134 10361.0912 6816.0937 85.5632 -67846.6349 -559.3075 0.0000 0.0000 21953.8623 -27367.1186 310.2411 -49320.9809 -27194.9014 309.1120 -390.0876 -355.9618 311506.4641 4.9604 5.3935 LDB: ============= START OF LOAD BALANCING ============== 77497.4 LDB: ============== END OF LOAD BALANCING =============== 77497.4 LDB: =============== DONE WITH MIGRATION ================ 77497.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77497.8 LDB: Largest compute 280 load 0.040934 is 13.7% of average load 0.299794 LDB: Average compute 0.011350 is 3.8% of average load 0.299794 LDB: TIME 77497.8 LOAD: AVG 0.299794 MAX 0.328549 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77497.8 LOAD: AVG 0.299794 MAX 0.328549 PROXIES: TOTAL 1094 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77497.8 LOAD: AVG 0.299794 MAX 0.316316 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77497.8 LDB: =============== DONE WITH MIGRATION ================ 77497.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49834500 -154.637 -282.336 221.572 -282.336 82.5051 -130.815 221.572 -130.815 438.918 GPRESSURE: 49834500 -24.4877 -370.113 237.023 -235.537 -16.4966 -61.6327 278.136 -302.146 484.574 PRESSAVG: 49834500 15.3865 -38.8403 -19.956 -38.8403 4.45509 -3.05046 -19.956 -3.05046 -2.70481 GPRESSAVG: 49834500 16.642 -38.6899 -17.8312 -39.0424 3.24982 -4.29896 -19.3734 -2.20111 -3.41462 TIMING: 49834500 CPU: 77499, 0.00880573/step Wall: 77499, 0.00880573/step, 0.404819 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49834500 1857.7672 10374.7828 6940.5604 75.8625 -67585.5445 -661.9873 0.0000 0.0000 21837.0669 -27161.4920 308.5906 -48998.5589 -26990.1079 310.0882 122.2618 147.8633 310785.8377 5.7123 5.4924 WRITING COORDINATES TO DCD FILE AT STEP 49835000 WRITING COORDINATES TO RESTART FILE AT STEP 49835000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49835000 182.905 -69.8514 -456.316 -69.8514 -498.932 152.592 -456.316 152.592 259.046 GPRESSURE: 49835000 162.938 -58.2135 -260.77 -181.094 -404.471 51.4338 -583.87 109.637 269.878 PRESSAVG: 49835000 -32.0925 -48.4079 2.19841 -48.4079 -15.8611 12.4345 2.19841 12.4345 6.11308 GPRESSAVG: 49835000 -32.4233 -44.2414 2.84624 -47.5172 -17.7277 14.7179 1.5985 11.1646 5.58433 TIMING: 49835000 CPU: 77503.5, 0.00895509/step Wall: 77503.5, 0.00895509/step, 0.410441 hours remaining, 3775.664062 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: 49835000 1920.1273 10352.7142 6840.0106 83.3574 -67669.7985 -574.9270 0.0000 0.0000 21761.0926 -27287.4234 307.5170 -49048.5160 -27125.4857 310.1012 -18.9936 9.4484 311028.7431 -13.9468 -14.8556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49835000 PRESSURE: 49835500 -628.203 243.911 71.3178 243.911 125.528 448.076 71.3178 448.076 -641.798 GPRESSURE: 49835500 -570.978 273.689 20.8883 188.358 86.9992 410.323 -59.5228 404.702 -667.592 PRESSAVG: 49835500 10.3763 -59.9708 -39.9374 -59.9708 -9.39378 -6.15949 -39.9374 -6.15949 -11.9635 GPRESSAVG: 49835500 8.0806 -62.1641 -40.5859 -59.2622 -8.56009 -7.69887 -38.0672 -4.3306 -11.6446 TIMING: 49835500 CPU: 77507.9, 0.00882219/step Wall: 77507.9, 0.00882219/step, 0.403125 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49835500 1907.8153 10464.1314 6870.5719 86.9049 -67516.3441 -895.1640 0.0000 0.0000 21833.2317 -27248.8530 308.5364 -49082.0846 -27085.8589 309.3637 -381.4908 -383.8569 310798.3892 -3.6603 -4.0414 LDB: ============= START OF LOAD BALANCING ============== 77511.6 LDB: ============== END OF LOAD BALANCING =============== 77511.6 LDB: =============== DONE WITH MIGRATION ================ 77511.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77511.9 LDB: Largest compute 112 load 0.040665 is 13.6% of average load 0.299447 LDB: Average compute 0.011344 is 3.8% of average load 0.299447 LDB: TIME 77511.9 LOAD: AVG 0.299447 MAX 0.330359 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77511.9 LOAD: AVG 0.299447 MAX 0.330359 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77511.9 LOAD: AVG 0.299447 MAX 0.317371 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77511.9 LDB: =============== DONE WITH MIGRATION ================ 77511.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49836000 656.614 461.752 -97.8021 461.752 63.639 -89.473 -97.8021 -89.473 748.207 GPRESSURE: 49836000 708.664 265.431 -155.117 338.786 173.112 -111.613 179.225 -260.483 576.141 PRESSAVG: 49836000 -0.596263 -22.1745 76.2227 -22.1745 -22.7436 -28.9716 76.2227 -28.9716 -6.13079 GPRESSAVG: 49836000 0.272082 -22.1166 73.7503 -19.8922 -23.1881 -30.6338 74.5668 -30.5143 -5.99053 TIMING: 49836000 CPU: 77512.3, 0.00880766/step Wall: 77512.3, 0.00880766/step, 0.401238 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49836000 1787.1377 10364.6938 6922.2778 84.2699 -68056.9164 -466.5494 0.0000 0.0000 21868.6095 -27496.4771 309.0364 -49365.0866 -27327.9824 309.8471 489.4867 485.9721 309435.4892 -9.8235 -9.6355 PRESSURE: 49836500 -213.181 -383.962 -152.787 -383.962 516.415 148.669 -152.787 148.669 6.67638 GPRESSURE: 49836500 -145.936 -293.119 84.8614 -256.302 530.843 237.335 78.622 -105.126 -64.6792 PRESSAVG: 49836500 32.0501 -44.4497 -17.5868 -44.4497 -24.0487 -10.3398 -17.5868 -10.3398 -27.3407 GPRESSAVG: 49836500 32.096 -44.8343 -15.1849 -45.2876 -25.2812 -10.7966 -18.1954 -10.3625 -27.2797 TIMING: 49836500 CPU: 77516.7, 0.00878308/step Wall: 77516.7, 0.00878308/step, 0.398898 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49836500 1851.7112 10272.5182 6866.1914 89.5879 -68007.0416 -535.6368 0.0000 0.0000 21919.1486 -27543.5212 309.7506 -49462.6698 -27372.0624 309.1073 103.3034 106.7425 309884.8148 -6.4464 -6.8217 PRESSURE: 49837000 442.898 289.751 46.3658 289.751 235.648 146.617 46.3658 146.617 567.822 GPRESSURE: 49837000 399.492 256.955 110.743 398.33 581.25 135.184 -28.1474 354.823 366.618 PRESSAVG: 49837000 -32.6776 -29.6262 -21.5427 -29.6262 54.938 -14.253 -21.5427 -14.253 -8.5041 GPRESSAVG: 49837000 -32.1249 -29.8598 -22.6604 -30.4432 54.9529 -14.8729 -20.2794 -13.8779 -7.32966 TIMING: 49837000 CPU: 77521.1, 0.00883284/step Wall: 77521.1, 0.00883284/step, 0.399931 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49837000 1861.9788 10301.9122 6902.9737 78.7274 -67718.4843 -568.3710 0.0000 0.0000 21775.2001 -27366.0630 307.7163 -49141.2631 -27193.8328 308.0371 415.4559 449.1202 310207.9143 4.5854 5.1661 LDB: ============= START OF LOAD BALANCING ============== 77525.7 LDB: ============== END OF LOAD BALANCING =============== 77525.7 LDB: =============== DONE WITH MIGRATION ================ 77525.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77526 LDB: Largest compute 122 load 0.040499 is 13.5% of average load 0.299624 LDB: Average compute 0.011341 is 3.8% of average load 0.299624 LDB: TIME 77526 LOAD: AVG 0.299624 MAX 0.319915 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77526 LOAD: AVG 0.299624 MAX 0.319915 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77526 LOAD: AVG 0.299624 MAX 0.317474 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77526 LDB: =============== DONE WITH MIGRATION ================ 77526 Info: useSync: 1 useProxySync: 0 PRESSURE: 49837500 -47.3871 132.641 70.2326 132.641 43.338 0.408753 70.2326 0.408753 -206.103 GPRESSURE: 49837500 -220.24 5.39201 -37.1833 158.532 329.525 71.6551 -29.6192 63.8346 -336.056 PRESSAVG: 49837500 53.1297 27.2105 42.6594 27.2105 -47.4173 -60.6966 42.6594 -60.6966 33.6719 GPRESSAVG: 49837500 51.3253 27.4678 41.5682 28.2464 -46.6302 -59.7137 43.5368 -60.7449 33.2972 TIMING: 49837500 CPU: 77525.5, 0.00877798/step Wall: 77525.5, 0.00877798/step, 0.396228 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49837500 1845.2283 10334.9927 6872.0492 82.0283 -67534.0470 -682.8389 0.0000 0.0000 21998.2913 -27084.2962 310.8690 -49082.5874 -26907.1355 310.1586 -70.0506 -75.5902 310331.7813 13.1281 12.6641 PRESSURE: 49838000 196.077 374.492 -323.836 374.492 58.0897 -15.023 -323.836 -15.023 -33.0838 GPRESSURE: 49838000 135.841 309.303 -199.97 183.604 209.849 64.702 -342.837 62.376 -126.374 PRESSAVG: 49838000 44.9313 24.2166 -1.50245 24.2166 24.6495 -10.8223 -1.50245 -10.8223 -16.7767 GPRESSAVG: 49838000 45.2563 26.0411 -1.28083 24.1032 23.7905 -10.5466 -3.20112 -12.067 -16.5248 TIMING: 49838000 CPU: 77529.9, 0.00878141/step Wall: 77529.9, 0.00878141/step, 0.395164 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49838000 1914.1415 10364.1202 6887.8677 88.2523 -67698.7455 -588.9841 0.0000 0.0000 22101.9092 -26931.4386 312.3332 -49033.3478 -26763.1138 312.1683 73.6943 73.1054 309593.8337 17.6014 17.5073 PRESSURE: 49838500 -149.997 -82.7981 -125.785 -82.7981 -245.389 -29.9393 -125.785 -29.9393 36.2956 GPRESSURE: 49838500 -76.6652 -92.4593 -205.864 -173.788 -374.127 10.3125 -202.475 -99.9584 100.692 PRESSAVG: 49838500 95.0525 -19.0422 -27.6983 -19.0422 -43.5322 1.13647 -27.6983 1.13647 -15.4417 GPRESSAVG: 49838500 92.511 -22.3139 -26.1251 -18.827 -44.2365 -0.900122 -28.6857 1.06375 -14.4782 TIMING: 49838500 CPU: 77534.3, 0.00880338/step Wall: 77534.3, 0.00880338/step, 0.39493 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49838500 1845.6380 10457.2153 6864.0331 78.2382 -67437.6765 -912.7181 0.0000 0.0000 21955.0771 -27150.1929 310.2583 -49105.2700 -26981.3096 311.4092 -119.6966 -116.7000 311132.6286 12.0262 11.2654 LDB: ============= START OF LOAD BALANCING ============== 77539.7 LDB: ============== END OF LOAD BALANCING =============== 77539.7 LDB: =============== DONE WITH MIGRATION ================ 77539.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77540.1 LDB: Largest compute 112 load 0.039466 is 13.2% of average load 0.299706 LDB: Average compute 0.011378 is 3.8% of average load 0.299706 LDB: TIME 77540.1 LOAD: AVG 0.299706 MAX 0.323015 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.66 MB LDB: TIME 77540.1 LOAD: AVG 0.299706 MAX 0.323015 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: TIME 77540.1 LOAD: AVG 0.299706 MAX 0.317148 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.66 MB LDB: ============== END OF LOAD BALANCING =============== 77540.1 LDB: =============== DONE WITH MIGRATION ================ 77540.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49839000 586.245 -109.401 -41.23 -109.401 532.312 4.31294 -41.23 4.31294 228.738 GPRESSURE: 49839000 702.965 -59.353 55.0221 -235.175 549.568 -147.304 -91.3386 170.948 108.733 PRESSAVG: 49839000 1.29902 -44.2342 23.463 -44.2342 4.78824 21.3948 23.463 21.3948 20.0518 GPRESSAVG: 49839000 1.95892 -44.2724 22.1998 -44.572 3.4426 20.2936 23.6041 21.2993 19.2162 TIMING: 49839000 CPU: 77538.7, 0.00883965/step Wall: 77538.7, 0.00883965/step, 0.395329 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49839000 1847.8056 10289.9893 6894.6059 78.7082 -67930.0786 -390.5709 0.0000 0.0000 21841.1080 -27368.4326 308.6477 -49209.5406 -27188.4315 310.3521 449.0986 453.7555 310599.7254 8.7130 8.2059 PRESSURE: 49839500 -410.708 47.9533 -485.886 47.9533 -67.3536 -262.269 -485.886 -262.269 -833.049 GPRESSURE: 49839500 -410.988 -83.7256 -422.79 318.093 119.156 -134.907 -532.991 -312.067 -974.978 PRESSAVG: 49839500 -5.96429 -94.0352 -19.233 -94.0352 27.9258 -38.4963 -19.233 -38.4963 28.0798 GPRESSAVG: 49839500 -5.26074 -94.9934 -20.9761 -94.7542 29.3755 -38.3586 -20.2501 -37.1453 28.2467 TIMING: 49839500 CPU: 77543.1, 0.00874542/step Wall: 77543.1, 0.00874541/step, 0.3899 hours remaining, 3775.664062 MB of memory in use. ENERGY: 49839500 1929.6561 10403.1309 6825.5485 73.8082 -67739.5444 -644.5668 0.0000 0.0000 22112.3664 -27039.6012 312.4810 -49151.9676 -26862.1356 309.7964 -437.0369 -422.2700 310476.5926 16.6804 17.4538 WRITING COORDINATES TO DCD FILE AT STEP 49840000 WRITING COORDINATES TO RESTART FILE AT STEP 49840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49840000 -200.695 -139.107 63.4141 -139.107 -74.4086 161.139 63.4141 161.139 206.884 GPRESSURE: 49840000 -151.229 -201.049 21.2145 -242.03 58.7814 113.494 44.7737 205.708 125.756 PRESSAVG: 49840000 -29.9083 -0.930337 59.0232 -0.930337 -25.9341 17.8775 59.0232 17.8775 30.5638 GPRESSAVG: 49840000 -28.0608 0.466472 59.0787 -3.2884 -26.8314 18.5129 59.013 20.7615 29.6611 TIMING: 49840000 CPU: 77547.5, 0.00880154/step Wall: 77547.5, 0.00880155/step, 0.39118 hours remaining, 3775.800781 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: 49840000 1867.3805 10281.5582 6902.6020 85.9163 -67724.4169 -549.5489 0.0000 0.0000 21836.7556 -27299.7531 308.5862 -49136.5087 -27133.5663 310.1173 -22.7397 11.1028 311586.3569 -8.4262 -8.4104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49840000 PRESSURE: 49840500 -470.267 256.598 56.0422 256.598 133.841 -124.479 56.0422 -124.479 -25.807 GPRESSURE: 49840500 -411.456 390.073 -135.951 340.971 89.4606 -1.22518 -14.9985 72.535 -28.1911 PRESSAVG: 49840500 -3.71063 -32.7477 -43.1582 -32.7477 -1.86631 -38.0245 -43.1582 -38.0245 -35.7695 GPRESSAVG: 49840500 -6.42208 -32.4736 -43.0976 -32.1521 -0.885523 -37.358 -45.0647 -36.307 -35.4995 TIMING: 49840500 CPU: 77551.8, 0.00874291/step Wall: 77551.8, 0.00874291/step, 0.38736 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49840500 1890.1911 10377.7400 6792.3725 86.3799 -67513.3059 -766.6433 0.0000 0.0000 21854.6889 -27278.5768 308.8396 -49133.2656 -27110.7008 309.5865 -120.7442 -116.7288 310993.2780 -13.7822 -14.2690 LDB: ============= START OF LOAD BALANCING ============== 77553.8 LDB: ============== END OF LOAD BALANCING =============== 77553.8 LDB: =============== DONE WITH MIGRATION ================ 77553.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77554.1 LDB: Largest compute 112 load 0.041793 is 13.9% of average load 0.301752 LDB: Average compute 0.011361 is 3.8% of average load 0.301752 LDB: TIME 77554.1 LOAD: AVG 0.301752 MAX 0.333781 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77554.1 LOAD: AVG 0.301752 MAX 0.333781 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77554.1 LOAD: AVG 0.301752 MAX 0.319721 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77554.1 LDB: =============== DONE WITH MIGRATION ================ 77554.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49841000 22.821 5.04691 -12.0116 5.04691 282.808 -93.6832 -12.0116 -93.6832 206.768 GPRESSURE: 49841000 -11.2836 -191.671 -133.835 -48.9442 330.615 -90.2151 -29.5213 -289.112 180.541 PRESSAVG: 49841000 -5.78334 53.2521 -22.491 53.2521 11.0727 66.3548 -22.491 66.3548 6.75973 GPRESSAVG: 49841000 -4.13823 55.5388 -20.8746 52.3904 9.05323 65.6149 -22.3888 64.8202 6.11737 TIMING: 49841000 CPU: 77556.2, 0.00880731/step Wall: 77556.2, 0.00880731/step, 0.388989 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49841000 1909.5099 10364.5890 6898.4983 81.9269 -67645.9766 -557.6371 0.0000 0.0000 21902.4382 -27046.6514 309.5144 -48949.0896 -26877.7546 310.9854 170.7993 166.6241 310849.2160 4.0164 3.6775 PRESSURE: 49841500 -674.377 -91.715 385.61 -91.715 70.0014 -112.401 385.61 -112.401 -328.653 GPRESSURE: 49841500 -609.496 -12.0267 403.711 -141.571 -30.4763 -132.433 206.651 -97.9328 -265.354 PRESSAVG: 49841500 -18.5116 38.007 -36.8646 38.007 19.4907 23.6216 -36.8646 23.6216 -5.42618 GPRESSAVG: 49841500 -20.0043 37.3551 -37.1217 36.294 20.1869 23.8367 -41.2306 24.3988 -7.79384 TIMING: 49841500 CPU: 77560.6, 0.00870913/step Wall: 77560.6, 0.00870912/step, 0.383443 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49841500 1893.7058 10405.8624 6890.5372 78.3426 -67525.1384 -762.6599 0.0000 0.0000 22013.8530 -27005.4972 311.0889 -49019.3502 -26832.8470 311.0910 -311.0096 -301.7757 311339.3030 -1.4824 -2.5371 PRESSURE: 49842000 105.258 102.743 9.30259 102.743 -296.585 378.382 9.30259 378.382 -4.1756 GPRESSURE: 49842000 29.0134 167.109 -43.14 -6.29938 -239.194 395.901 75.3207 307.23 46.1641 PRESSAVG: 49842000 71.1849 -18.7579 -33.1285 -18.7579 -62.4498 61.6312 -33.1285 61.6312 -11.5621 GPRESSAVG: 49842000 71.5023 -19.4252 -34.3212 -16.5261 -61.1601 61.9491 -32.428 61.6401 -10.8769 TIMING: 49842000 CPU: 77565, 0.00881902/step Wall: 77565, 0.00881902/step, 0.387057 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49842000 1858.6277 10446.2220 6828.1916 77.0526 -67460.3031 -696.3644 0.0000 0.0000 21929.5650 -27017.0086 309.8978 -48946.5736 -26838.6906 310.3531 -65.1674 -54.6721 312114.6664 -0.9424 -0.1782 LDB: ============= START OF LOAD BALANCING ============== 77567.8 LDB: ============== END OF LOAD BALANCING =============== 77567.8 LDB: =============== DONE WITH MIGRATION ================ 77567.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77568.2 LDB: Largest compute 112 load 0.039004 is 13.0% of average load 0.300204 LDB: Average compute 0.011357 is 3.8% of average load 0.300204 LDB: TIME 77568.2 LOAD: AVG 0.300204 MAX 0.329687 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77568.2 LOAD: AVG 0.300204 MAX 0.329687 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77568.2 LOAD: AVG 0.300204 MAX 0.316635 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77568.2 LDB: =============== DONE WITH MIGRATION ================ 77568.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49842500 -187.71 -91.1899 -49.799 -91.1899 72.4836 223.383 -49.799 223.383 260.584 GPRESSURE: 49842500 -26.9479 -68.748 -134.264 -62.0478 -29.3566 238.529 -157.656 166.079 192.34 PRESSAVG: 49842500 1.98948 24.3271 8.88638 24.3271 31.3947 30.352 8.88638 30.352 13.2941 GPRESSAVG: 49842500 2.48644 23.9783 7.46133 24.8514 31.886 31.0338 9.60258 29.6827 11.6023 TIMING: 49842500 CPU: 77569.4, 0.00886873/step Wall: 77569.4, 0.00886873/step, 0.388007 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49842500 1868.7761 10312.0686 6773.1677 87.5988 -67535.9349 -549.2831 0.0000 0.0000 22146.2098 -26897.3969 312.9593 -49043.6068 -26726.5307 311.5475 48.4526 45.3452 312126.0212 15.5594 15.3249 PRESSURE: 49843000 -34.2435 -119.233 -76.9501 -119.233 -341.534 -316.149 -76.9501 -316.149 91.4682 GPRESSURE: 49843000 -10.9599 30.3795 -43.1658 -54.3292 -408.901 -421.684 -160.041 39.5329 182.25 PRESSAVG: 49843000 42.7565 18.4027 -3.39707 18.4027 -17.1312 26.9168 -3.39707 26.9168 10.7076 GPRESSAVG: 49843000 41.268 20.762 -4.42432 15.7795 -16.7858 25.2822 -5.11414 27.5299 10.943 TIMING: 49843000 CPU: 77573.9, 0.00883208/step Wall: 77573.9, 0.00883208/step, 0.385177 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49843000 1911.3383 10329.3571 6886.8549 89.9461 -67454.9050 -632.3342 0.0000 0.0000 22053.8776 -26815.8652 311.6545 -48869.7428 -26644.3321 312.1399 -94.7697 -79.2038 311753.1363 12.1110 11.8084 PRESSURE: 49843500 -116.65 -6.73819 41.3495 -6.73819 -30.5092 8.46914 41.3495 8.46914 226.763 GPRESSURE: 49843500 26.2503 47.8772 -1.87258 16.9331 -20.767 87.187 25.6493 -237.287 154.261 PRESSAVG: 49843500 9.55633 68.4737 85.2202 68.4737 -42.1152 65.4705 85.2202 65.4705 0.811153 GPRESSAVG: 49843500 10.7672 67.8924 86.9746 68.1125 -40.7454 65.8533 84.5053 65.1657 -0.607807 TIMING: 49843500 CPU: 77578.3, 0.00885974/step Wall: 77578.3, 0.00885974/step, 0.385152 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49843500 1854.8881 10390.9546 6824.8515 80.1198 -67792.0180 -497.8171 0.0000 0.0000 22175.5653 -26963.4557 313.3741 -49139.0211 -26792.7402 311.2998 26.5349 53.2480 311693.2383 -10.5826 -10.1953 LDB: ============= START OF LOAD BALANCING ============== 77582 LDB: ============== END OF LOAD BALANCING =============== 77582 LDB: =============== DONE WITH MIGRATION ================ 77582 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77582.4 LDB: Largest compute 280 load 0.040148 is 13.3% of average load 0.301617 LDB: Average compute 0.011374 is 3.8% of average load 0.301617 LDB: TIME 77582.4 LOAD: AVG 0.301617 MAX 0.332026 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77582.4 LOAD: AVG 0.301617 MAX 0.332026 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77582.4 LOAD: AVG 0.301617 MAX 0.319329 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77582.4 LDB: =============== DONE WITH MIGRATION ================ 77582.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49844000 382.829 -188.119 266.729 -188.119 -260.594 -335.743 266.729 -335.743 -180.29 GPRESSURE: 49844000 412.315 -50.1987 158.534 -115.277 -138.949 -357.136 247.364 -349.26 -240.139 PRESSAVG: 49844000 10.5425 50.1165 28.6887 50.1165 -19.3461 11.9802 28.6887 11.9802 -2.24458 GPRESSAVG: 49844000 9.65566 49.5145 26.579 48.4625 -20.5766 13.1752 28.7255 11.6339 -2.59106 TIMING: 49844000 CPU: 77582.8, 0.00894437/step Wall: 77582.8, 0.00894437/step, 0.38759 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49844000 1921.6474 10420.0728 6896.5765 78.9308 -67859.1311 -595.6162 0.0000 0.0000 22142.7085 -26994.8112 312.9098 -49137.5197 -26818.2016 311.2240 -19.3518 11.0756 309577.3914 -3.6827 -4.5040 PRESSURE: 49844500 -226.72 393.914 328.424 393.914 -232.347 162.497 328.424 162.497 306.878 GPRESSURE: 49844500 -166.065 363.513 319.402 107.475 -59.3695 62.9289 155.347 107.987 65.4528 PRESSAVG: 49844500 28.8018 19.624 20.3461 19.624 -45.2745 78.2031 20.3461 78.2031 9.83068 GPRESSAVG: 49844500 28.7547 18.2198 20.4682 17.2313 -47.3312 77.8373 20.2643 74.9509 10.816 TIMING: 49844500 CPU: 77587.2, 0.00889413/step Wall: 77587.2, 0.00889413/step, 0.384177 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49844500 1911.0960 10404.8259 6860.9899 76.9240 -67626.7677 -640.3635 0.0000 0.0000 22118.4437 -26894.8518 312.5669 -49013.2955 -26717.4081 312.0730 -50.7297 -53.3272 310812.2468 -2.2140 -2.5868 WRITING COORDINATES TO DCD FILE AT STEP 49845000 WRITING COORDINATES TO RESTART FILE AT STEP 49845000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49845000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49845000 -448.618 580.16 414.519 580.16 -838.076 233.212 414.519 233.212 -54.6917 GPRESSURE: 49845000 -326.226 551.04 292.034 844.473 -787.944 211.289 176.154 261.845 -142.828 PRESSAVG: 49845000 61.0148 1.56317 15.9727 1.56317 -91.1809 -14.287 15.9727 -14.287 -6.52974 GPRESSAVG: 49845000 61.7905 3.63992 17.5696 3.59769 -90.8711 -11.1231 16.0973 -14.5298 -8.15326 TIMING: 49845000 CPU: 77591.7, 0.00891638/step Wall: 77591.7, 0.00891637/step, 0.383899 hours remaining, 3775.800781 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: 49845000 1882.0425 10478.5790 6875.7307 76.5829 -67514.1631 -807.3649 0.0000 0.0000 21851.7859 -27156.8072 308.7986 -49008.5931 -26981.0994 312.1386 -447.1287 -418.9995 310366.3714 -12.2319 -12.4113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49845000 LDB: ============= START OF LOAD BALANCING ============== 77596.3 LDB: ============== END OF LOAD BALANCING =============== 77596.3 LDB: =============== DONE WITH MIGRATION ================ 77596.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77596.6 LDB: Largest compute 112 load 0.040246 is 13.4% of average load 0.300171 LDB: Average compute 0.011367 is 3.8% of average load 0.300171 LDB: TIME 77596.6 LOAD: AVG 0.300171 MAX 0.325049 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77596.6 LOAD: AVG 0.300171 MAX 0.325049 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77596.6 LOAD: AVG 0.300171 MAX 0.316785 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77596.6 LDB: =============== DONE WITH MIGRATION ================ 77596.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49845500 -84.7791 -26.1531 188.513 -26.1531 -392.009 -152.311 188.513 -152.311 756.673 GPRESSURE: 49845500 -163.366 -172.049 187.003 -131.598 -312.587 -366.807 208.494 -59.821 691.92 PRESSAVG: 49845500 97.5918 -10.8155 18.4135 -10.8155 -105.001 46.0518 18.4135 46.0518 1.30141 GPRESSAVG: 49845500 96.9339 -10.3268 18.6456 -12.4908 -106.266 45.2036 19.4279 46.3857 0.787717 TIMING: 49845500 CPU: 77596.1, 0.008881/step Wall: 77596.1, 0.008881/step, 0.381143 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49845500 1853.7039 10422.2537 6883.7580 90.8307 -67748.7179 -596.4067 0.0000 0.0000 21896.1348 -27198.4435 309.4253 -49094.5783 -27025.7624 310.0449 93.2949 71.9893 310119.5080 -2.0360 -2.8481 PRESSURE: 49846000 -179.639 398.767 32.8084 398.767 -157.896 377.845 32.8084 377.845 -396.074 GPRESSURE: 49846000 -18.5559 245.181 202.717 325.125 -328.142 181.909 -50.1354 489.412 -268.752 PRESSAVG: 49846000 75.6902 -26.9828 -0.117314 -26.9828 -78.1085 41.6841 -0.117314 41.6841 19.7198 GPRESSAVG: 49846000 74.5287 -28.0552 0.948301 -26.8058 -78.6348 41.3749 -1.15598 41.9787 19.9876 TIMING: 49846000 CPU: 77600.5, 0.00880505/step Wall: 77600.5, 0.00880505/step, 0.376661 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49846000 1871.7444 10315.8090 6854.7028 85.0250 -67763.8857 -614.4957 0.0000 0.0000 21872.1008 -27378.9993 309.0857 -49251.1002 -27207.4986 309.8541 -244.5364 -205.1499 311297.3094 5.7672 5.2938 PRESSURE: 49846500 571.001 256.315 -154.185 256.315 214.779 -121.655 -154.185 -121.655 -556.616 GPRESSURE: 49846500 700.527 151.897 -79.8988 355.808 120.473 -75.9391 -147.735 -203.61 -557.976 PRESSAVG: 49846500 100.693 -23.2583 32.5228 -23.2583 -54.8523 -35.6205 32.5228 -35.6205 -19.8928 GPRESSAVG: 49846500 101.13 -23.2277 31.6353 -23.5747 -55.6407 -36.1363 32.6565 -34.4388 -19.6134 TIMING: 49846500 CPU: 77604.9, 0.00880045/step Wall: 77604.9, 0.00880045/step, 0.375242 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49846500 1821.2711 10382.2245 6874.8923 82.8349 -67802.7508 -539.9034 0.0000 0.0000 21875.3011 -27306.1302 309.1309 -49181.4313 -27136.6472 309.0478 76.3879 87.6745 309757.9091 8.6494 8.6253 LDB: ============= START OF LOAD BALANCING ============== 77610.4 LDB: ============== END OF LOAD BALANCING =============== 77610.4 LDB: =============== DONE WITH MIGRATION ================ 77610.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77610.7 LDB: Largest compute 280 load 0.041498 is 13.8% of average load 0.300857 LDB: Average compute 0.011345 is 3.8% of average load 0.300857 LDB: TIME 77610.7 LOAD: AVG 0.300857 MAX 0.330842 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77610.7 LOAD: AVG 0.300857 MAX 0.330842 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77610.7 LOAD: AVG 0.300857 MAX 0.3185 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77610.7 LDB: =============== DONE WITH MIGRATION ================ 77610.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49847000 98.1019 58.9213 174.018 58.9213 -109.222 59.4244 174.018 59.4244 70.87 GPRESSURE: 49847000 -3.49313 44.0846 73.1774 49.7965 63.7915 119.166 240.713 149.775 72.5794 PRESSAVG: 49847000 27.2219 -24.2927 49.5019 -24.2927 -12.0745 -6.51492 49.5019 -6.51492 -11.2043 GPRESSAVG: 49847000 27.2536 -24.5261 47.2745 -23.318 -10.9027 -5.36778 49.3468 -7.91875 -11.5857 TIMING: 49847000 CPU: 77609.3, 0.00882293/step Wall: 77609.3, 0.00882293/step, 0.374975 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49847000 1893.3842 10273.6155 6805.7226 86.5433 -67333.6494 -697.5688 0.0000 0.0000 21893.4486 -27078.5041 309.3874 -48971.9527 -26915.3823 310.2220 19.9165 44.2926 310755.4998 1.3144 1.5884 PRESSURE: 49847500 -47.0739 117.467 -295.866 117.467 -336.205 141.197 -295.866 141.197 171.594 GPRESSURE: 49847500 59.6331 182.312 -188.418 214.086 -251.913 184.457 -252.419 289.09 75.3856 PRESSAVG: 49847500 75.0156 -5.21682 -0.351488 -5.21682 -82.8658 -6.66524 -0.351487 -6.66524 -12.1361 GPRESSAVG: 49847500 74.6647 -7.02 -1.17298 -4.74964 -81.5405 -8.93004 2.4446 -6.10278 -12.3671 TIMING: 49847500 CPU: 77613.7, 0.00880628/step Wall: 77613.7, 0.00880628/step, 0.373044 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49847500 1871.9002 10339.4851 6860.0574 73.8992 -67830.5119 -460.0215 0.0000 0.0000 22129.3426 -27015.8491 312.7209 -49145.1917 -26850.4044 310.5134 -70.5615 -38.9648 310123.4267 -6.6621 -6.4143 PRESSURE: 49848000 268.476 -86.8285 238.869 -86.8285 -15.8749 -13.3303 238.869 -13.3303 -40.8619 GPRESSURE: 49848000 239.779 -286.844 36.4015 -265.798 33.4326 176.066 106.093 -69.4601 3.11418 PRESSAVG: 49848000 55.7557 11.4885 39.1056 11.4885 -35.3592 -4.25018 39.1056 -4.25018 11.6759 GPRESSAVG: 49848000 57.5463 13.6617 38.1868 9.78218 -37.459 -1.47629 38.1711 -6.72681 9.39754 TIMING: 49848000 CPU: 77618.1, 0.00881948/step Wall: 77618.1, 0.00881948/step, 0.372378 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49848000 1826.3474 10445.8283 6879.2360 78.3856 -67610.0281 -636.6139 0.0000 0.0000 22004.8551 -27011.9897 310.9617 -49016.8448 -26843.7328 310.8325 70.5799 92.1085 310831.2891 10.6908 9.8283 PRESSURE: 49848500 -136.079 -255.183 114.951 -255.183 -95.6733 10.7061 114.951 10.7061 -66.6473 GPRESSURE: 49848500 -67.8873 -289.926 189.357 -177.24 1.10722 21.0204 43.6456 -107.451 -143.706 PRESSAVG: 49848500 47.7883 67.0163 15.8035 67.0163 17.1727 13.3469 15.8035 13.3469 -14.4626 GPRESSAVG: 49848500 47.1841 64.7723 14.1795 68.6334 17.8087 13.4827 15.2764 14.9612 -14.5726 TIMING: 49848500 CPU: 77622.6, 0.00890134/step Wall: 77622.6, 0.00890134/step, 0.374598 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49848500 1844.3893 10201.7248 6857.2767 76.6574 -67502.9489 -724.7942 0.0000 0.0000 22070.5208 -27177.1740 311.8897 -49247.6948 -27000.9141 310.3761 -99.4664 -70.1619 312845.5828 16.8328 16.8067 LDB: ============= START OF LOAD BALANCING ============== 77624.5 LDB: ============== END OF LOAD BALANCING =============== 77624.5 LDB: =============== DONE WITH MIGRATION ================ 77624.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77624.9 LDB: Largest compute 122 load 0.041601 is 13.9% of average load 0.298913 LDB: Average compute 0.011331 is 3.8% of average load 0.298913 LDB: TIME 77624.9 LOAD: AVG 0.298913 MAX 0.323097 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77624.9 LOAD: AVG 0.298913 MAX 0.323097 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77624.9 LOAD: AVG 0.298913 MAX 0.316781 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77624.9 LDB: =============== DONE WITH MIGRATION ================ 77624.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49849000 547.027 -189.47 -255.921 -189.47 408.594 -166.869 -255.921 -166.869 330.545 GPRESSURE: 49849000 460.039 -147.805 -200.337 -151.067 552.555 -209.277 -42.9824 -100.407 249.422 PRESSAVG: 49849000 -20.0269 33.0048 -25.9398 33.0048 -6.19162 -24.026 -25.9398 -24.026 8.73269 GPRESSAVG: 49849000 -16.3697 34.8503 -23.7549 31.0467 -7.2106 -25.3803 -26.6079 -21.3228 8.89766 TIMING: 49849000 CPU: 77627.1, 0.00900692/step Wall: 77627.1, 0.00900692/step, 0.37779 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49849000 1909.1086 10343.5516 6862.8999 91.1589 -67857.5218 -451.9135 0.0000 0.0000 21917.8951 -27184.8212 309.7328 -49102.7163 -27013.4701 310.1506 428.7221 420.6718 310176.2007 -5.8286 -4.8942 PRESSURE: 49849500 -662.441 -410.406 571.825 -410.406 -542.644 127.368 571.825 127.368 -325.834 GPRESSURE: 49849500 -672.24 -33.1199 548.414 -376.983 -598.296 168.335 548.583 -7.32723 -216.198 PRESSAVG: 49849500 35.1107 12.9587 53.1358 12.9587 -19.9113 23.9015 53.1358 23.9015 5.9437 GPRESSAVG: 49849500 34.4967 9.13575 53.0251 14.6328 -19.2855 24.884 53.6618 23.407 6.89254 TIMING: 49849500 CPU: 77631.5, 0.00885472/step Wall: 77631.5, 0.00885472/step, 0.370177 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49849500 1883.1658 10366.0233 6916.6827 89.5640 -67716.5960 -611.1467 0.0000 0.0000 21949.7670 -27122.5399 310.1832 -49072.3069 -26950.8298 310.3559 -510.3064 -495.5778 312935.2737 7.0477 7.3679 WRITING COORDINATES TO DCD FILE AT STEP 49850000 WRITING COORDINATES TO RESTART FILE AT STEP 49850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49850000 -732.797 -298.279 291.995 -298.279 16.5068 -168.982 291.995 -168.982 -717.045 GPRESSURE: 49850000 -578.646 -276.252 66.1211 -73.3635 -47.7979 -201.929 476.288 -378.606 -762.943 PRESSAVG: 49850000 42.0576 -29.5515 61.6474 -29.5515 -28.3915 -24.1861 61.6474 -24.1861 -23.233 GPRESSAVG: 49850000 44.3382 -26.4267 58.9255 -29.2158 -28.405 -26.1667 62.1035 -25.6984 -21.8034 TIMING: 49850000 CPU: 77635.9, 0.00885171/step Wall: 77635.9, 0.00885171/step, 0.368821 hours remaining, 3775.800781 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: 49850000 1875.9639 10380.2750 6900.5944 83.6966 -67426.6817 -852.2415 0.0000 0.0000 21891.1927 -27147.2007 309.3555 -49038.3934 -26977.0202 310.8679 -477.7785 -463.1290 311766.6634 -3.1890 -1.9567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49850000 LDB: ============= START OF LOAD BALANCING ============== 77638.8 LDB: ============== END OF LOAD BALANCING =============== 77638.8 LDB: =============== DONE WITH MIGRATION ================ 77638.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77639.1 LDB: Largest compute 280 load 0.041148 is 13.7% of average load 0.300761 LDB: Average compute 0.011371 is 3.8% of average load 0.300761 LDB: TIME 77639.1 LOAD: AVG 0.300761 MAX 0.330699 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77639.1 LOAD: AVG 0.300761 MAX 0.330699 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77639.1 LOAD: AVG 0.300761 MAX 0.318343 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77639.1 LDB: =============== DONE WITH MIGRATION ================ 77639.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49850500 8.76571 64.819 17.0649 64.819 -69.5963 31.9519 17.0649 31.9519 337.296 GPRESSURE: 49850500 -52.4142 -190.018 62.0756 166.772 83.4661 -90.6809 -63.2134 -88.2955 341.726 PRESSAVG: 49850500 -17.5181 -20.1768 13.9131 -20.1768 -37.3846 16.0985 13.9131 16.0985 2.17628 GPRESSAVG: 49850500 -16.1627 -20.9948 15.607 -18.5912 -37.5413 16.3491 11.7039 19.802 2.37652 TIMING: 49850500 CPU: 77640.4, 0.00890427/step Wall: 77640.4, 0.00890428/step, 0.369775 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49850500 1814.4265 10336.1272 6867.3309 87.7612 -67939.0939 -447.5117 0.0000 0.0000 21843.1981 -27437.7617 308.6773 -49280.9598 -27271.4929 308.1249 92.1551 124.2593 311349.0993 -17.5755 -17.1091 PRESSURE: 49851000 -191.12 134.346 -164.077 134.346 215.234 -183.556 -164.077 -183.556 -131.637 GPRESSURE: 49851000 -141.797 80.6959 -166.703 58.2432 38.6396 -185.823 -86.3384 -243.261 -20.342 PRESSAVG: 49851000 49.5531 20.2153 -90.4997 20.2153 -45.3328 16.4003 -90.4997 16.4003 -12.4683 GPRESSAVG: 49851000 52.174 21.6772 -89.2394 20.1072 -43.9926 19.0814 -89.7758 15.6097 -12.395 TIMING: 49851000 CPU: 77644.8, 0.00884228/step Wall: 77644.8, 0.00884228/step, 0.365972 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49851000 1875.6022 10356.0225 6893.5316 89.4509 -67685.4580 -736.7113 0.0000 0.0000 21680.2842 -27527.2779 306.3750 -49207.5621 -27352.8483 308.7005 -35.8411 -41.1664 310158.1719 -2.7493 -1.4046 PRESSURE: 49851500 -260.768 128.66 634.441 128.66 -187.57 -257.957 634.441 -257.957 -292.803 GPRESSURE: 49851500 -272.195 -5.96861 560.05 249.544 -142.34 -417.309 574.675 -208.97 -266.095 PRESSAVG: 49851500 84.8933 -5.64147 -6.05795 -5.64147 -73.7146 45.7431 -6.05795 45.7431 43.5244 GPRESSAVG: 49851500 85.9435 -7.93073 -5.47553 -3.80598 -74.0201 45.5321 -5.14056 45.5065 45.4066 TIMING: 49851500 CPU: 77649.2, 0.00881219/step Wall: 77649.2, 0.00881219/step, 0.363503 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49851500 1810.4559 10328.3464 6918.9309 85.5610 -67617.9364 -839.8222 0.0000 0.0000 21836.5371 -27477.9273 308.5831 -49314.4644 -27298.1014 307.5277 -247.0469 -226.8766 311343.1824 18.2344 19.1100 LDB: ============= START OF LOAD BALANCING ============== 77652.9 LDB: ============== END OF LOAD BALANCING =============== 77652.9 LDB: =============== DONE WITH MIGRATION ================ 77652.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77653.3 LDB: Largest compute 280 load 0.040703 is 13.6% of average load 0.299767 LDB: Average compute 0.011363 is 3.8% of average load 0.299767 LDB: TIME 77653.3 LOAD: AVG 0.299767 MAX 0.32082 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77653.3 LOAD: AVG 0.299767 MAX 0.32082 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77653.3 LOAD: AVG 0.299767 MAX 0.316345 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77653.3 LDB: =============== DONE WITH MIGRATION ================ 77653.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49852000 15.8113 -59.2378 157.262 -59.2378 23.0295 24.4642 157.262 24.4642 -321.617 GPRESSURE: 49852000 234.972 -151.397 299.406 -140.543 -47.2621 -44.4925 -20.9422 -40.2117 -387.982 PRESSAVG: 49852000 59.5378 12.0855 2.0465 12.0855 -11.1083 11.9642 2.0465 11.9642 -3.25878 GPRESSAVG: 49852000 58.0848 12.8141 2.26848 12.2372 -11.5933 11.2776 1.28572 13.1886 -4.43456 TIMING: 49852000 CPU: 77653.7, 0.00890056/step Wall: 77653.7, 0.00890056/step, 0.365912 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49852000 1829.9297 10364.8189 6863.4863 94.2244 -67645.3541 -731.4405 0.0000 0.0000 21761.0969 -27463.2384 307.5170 -49224.3353 -27286.2888 308.6401 -94.2587 -66.7575 309853.7484 15.0569 14.0190 PRESSURE: 49852500 70.1448 -31.3105 24.8703 -31.3105 390.619 302.783 24.8703 302.783 -179.975 GPRESSURE: 49852500 33.0408 -194.189 -67.5555 -109.468 513.043 309.027 196.093 169.61 -208.95 PRESSAVG: 49852500 59.2804 -0.81801 63.684 -0.81801 -59.6285 32.0168 63.684 32.0168 9.1287 GPRESSAVG: 49852500 59.3037 -0.285026 63.746 -1.67897 -59.4452 30.8 63.6214 32.0882 9.09962 TIMING: 49852500 CPU: 77658.1, 0.0089404/step Wall: 77658.1, 0.0089404/step, 0.366308 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49852500 1808.3039 10259.2420 6820.3353 83.2086 -68056.6028 -488.4649 0.0000 0.0000 21979.7440 -27594.2339 310.6069 -49573.9779 -27415.0782 308.5472 93.5962 112.3781 310754.2759 2.9269 2.9860 PRESSURE: 49853000 390.231 191.931 33.1272 191.931 523.624 -246.907 33.1272 -246.907 265.225 GPRESSURE: 49853000 471.339 227.35 166.913 272.352 391.84 -293.867 30.0637 -67.9342 336.627 PRESSAVG: 49853000 84.4132 41.8832 -14.0577 41.8832 -16.8764 80.5387 -14.0577 80.5387 -12.436 GPRESSAVG: 49853000 83.9077 41.4024 -14.6491 40.6552 -17.1662 79.6529 -14.6782 80.4847 -13.4726 TIMING: 49853000 CPU: 77662.6, 0.00885154/step Wall: 77662.6, 0.00885154/step, 0.361438 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49853000 1809.9417 10392.2131 6879.4256 91.7808 -68145.1816 -360.0138 0.0000 0.0000 21960.8273 -27371.0069 310.3395 -49331.8342 -27205.5245 308.4143 393.0269 399.9352 310475.9066 18.3669 17.7563 LDB: ============= START OF LOAD BALANCING ============== 77667.2 LDB: ============== END OF LOAD BALANCING =============== 77667.2 LDB: =============== DONE WITH MIGRATION ================ 77667.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77667.5 LDB: Largest compute 280 load 0.041452 is 13.9% of average load 0.299212 LDB: Average compute 0.011359 is 3.8% of average load 0.299212 LDB: TIME 77667.5 LOAD: AVG 0.299212 MAX 0.320139 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77667.5 LOAD: AVG 0.299212 MAX 0.320139 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77667.5 LOAD: AVG 0.299212 MAX 0.316988 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77667.5 LDB: =============== DONE WITH MIGRATION ================ 77667.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49853500 362.255 -385.319 -54.3006 -385.319 323.789 136.255 -54.3006 136.255 -183.876 GPRESSURE: 49853500 426.153 -214.282 -71.2072 -440.71 320.725 250.15 -240.069 -5.16456 -155.01 PRESSAVG: 49853500 46.2011 85.673 -17.9582 85.673 26.9508 36.7432 -17.9582 36.7432 26.1731 GPRESSAVG: 49853500 44.45 85.9788 -17.3843 83.6174 28.7863 38.0108 -17.0238 34.7662 24.8192 TIMING: 49853500 CPU: 77667, 0.00890431/step Wall: 77667, 0.00890431/step, 0.362356 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49853500 1876.8848 10323.6515 6868.3991 88.0042 -67732.3836 -547.1050 0.0000 0.0000 21968.9748 -27153.5742 310.4547 -49122.5491 -26978.8326 309.5648 167.3894 197.2894 310553.4978 33.1084 32.6851 PRESSURE: 49854000 -490.3 511.064 -219.394 511.064 200.808 306.513 -219.394 306.513 -148.729 GPRESSURE: 49854000 -471.221 378.555 -139.259 443.393 18.9649 209.506 -115.512 184.567 5.72562 PRESSAVG: 49854000 -30.4727 -4.60656 43.6228 -4.60656 34.8296 27.7322 43.6228 27.7322 -14.4636 GPRESSAVG: 49854000 -30.274 -5.84234 45.603 -4.02671 34.9319 26.8989 44.1218 29.0881 -13.4047 TIMING: 49854000 CPU: 77671.5, 0.00895939/step Wall: 77671.5, 0.00895939/step, 0.363353 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49854000 1894.7754 10306.9350 6860.5961 84.7469 -67597.9442 -622.0019 0.0000 0.0000 21804.3384 -27268.5543 308.1281 -49072.8927 -27099.0030 309.6194 -146.0737 -148.8436 310894.8918 -3.3689 -2.9156 PRESSURE: 49854500 -56.311 -183.086 131.95 -183.086 -77.9392 343.098 131.95 343.098 -267.419 GPRESSURE: 49854500 -7.11383 -289.856 250.829 -303.671 -69.0814 396.758 -35.4438 336.083 -240.284 PRESSAVG: 49854500 -39.2319 13.7426 16.0638 13.7426 53.7062 -11.7991 16.0638 -11.7991 4.69083 GPRESSAVG: 49854500 -39.6834 12.8957 13.0077 14.2851 54.9425 -11.2086 16.4949 -13.5421 3.88027 TIMING: 49854500 CPU: 77675.9, 0.008906/step Wall: 77675.9, 0.008906/step, 0.359951 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49854500 1892.6953 10330.7052 6867.9827 85.2617 -67650.5765 -667.6303 0.0000 0.0000 22093.0295 -27048.5324 312.2078 -49141.5619 -26885.7708 309.8532 -133.8898 -105.4932 310983.7343 6.3884 6.3798 LDB: ============= START OF LOAD BALANCING ============== 77681.4 LDB: ============== END OF LOAD BALANCING =============== 77681.4 LDB: =============== DONE WITH MIGRATION ================ 77681.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77681.8 LDB: Largest compute 280 load 0.040270 is 13.5% of average load 0.298011 LDB: Average compute 0.011315 is 3.8% of average load 0.298011 LDB: TIME 77681.8 LOAD: AVG 0.298011 MAX 0.323326 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77681.8 LOAD: AVG 0.298011 MAX 0.323326 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77681.8 LOAD: AVG 0.298011 MAX 0.315254 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77681.8 LDB: =============== DONE WITH MIGRATION ================ 77681.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49855000 WRITING COORDINATES TO RESTART FILE AT STEP 49855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 49855000 201.116 103.297 358.112 103.297 -149.982 102.733 358.112 102.733 -531.768 GPRESSURE: 49855000 211.22 142.549 283.877 74.1096 -18.5102 134.045 319.212 -40.989 -580.773 PRESSAVG: 49855000 -73.947 76.0234 0.708882 76.0234 12.6189 -72.9738 0.708882 -72.9738 -8.53804 GPRESSAVG: 49855000 -75.1059 75.7899 0.149648 72.627 14.6941 -73.6783 1.84927 -71.2358 -10.0592 TIMING: 49855000 CPU: 77680.4, 0.00891817/step Wall: 77680.4, 0.00891817/step, 0.359204 hours remaining, 3775.800781 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: 49855000 1873.6246 10316.5029 6855.4918 74.3455 -67625.5910 -712.1983 0.0000 0.0000 21965.9316 -27251.8929 310.4117 -49217.8245 -27073.4540 309.9748 -160.2112 -129.3546 312766.5302 -23.2887 -23.4903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49855000 WRITING VELOCITIES TO RESTART FILE AT STEP 49855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49855500 -125.602 -46.2906 -200.927 -46.2906 -436.258 -509.344 -200.927 -509.344 -392.743 GPRESSURE: 49855500 -80.5346 49.0002 -63.4015 -11.4291 -495.26 -554.789 -219.661 -363.367 -386.081 PRESSAVG: 49855500 49.2918 3.96646 71.3312 3.96646 17.0362 30.0617 71.3312 30.0617 -9.81872 GPRESSAVG: 49855500 50.8089 2.81682 72.4218 5.47654 14.8925 29.6535 71.1545 31.0162 -9.98605 TIMING: 49855500 CPU: 77684.9, 0.00892073/step Wall: 77684.9, 0.00892072/step, 0.358068 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49855500 1918.7455 10460.5296 6904.4010 89.4504 -67358.7159 -888.7687 0.0000 0.0000 21988.2820 -26886.0762 310.7275 -48874.3582 -26716.0851 310.4860 -318.2009 -320.6253 311320.6997 18.8364 18.5718 PRESSURE: 49856000 -555.713 109.228 208.413 109.228 -113.374 -418.243 208.413 -418.243 -201.9 GPRESSURE: 49856000 -451.986 269.269 46.8282 9.72847 -203.644 -179.518 468.162 -476.881 -221.919 PRESSAVG: 49856000 10.2175 1.3952 -24.1249 1.3952 6.29394 16.2862 -24.1249 16.2862 17.1301 GPRESSAVG: 49856000 10.058 1.22459 -25.9578 0.764345 7.47056 15.1693 -21.3232 15.0482 16.0978 TIMING: 49856000 CPU: 77689.3, 0.00887489/step Wall: 77689.3, 0.00887489/step, 0.354996 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49856000 1897.1712 10314.4122 6851.7458 80.3952 -67794.4112 -516.1341 0.0000 0.0000 21790.5095 -27376.3114 307.9327 -49166.8209 -27215.6165 309.7613 -290.3287 -292.5166 311721.4971 11.2138 11.2088 PRESSURE: 49856500 351.726 107.598 425.663 107.598 165.162 115.989 425.663 115.989 441.209 GPRESSURE: 49856500 404.712 -16.098 328.186 151.486 137.858 -48.8654 454.404 5.20485 461.832 PRESSAVG: 49856500 51.3044 -0.897605 37.4147 -0.897605 -88.0996 -57.2957 37.4147 -57.2957 13.8253 GPRESSAVG: 49856500 50.3355 -1.14988 39.353 -0.173168 -85.9534 -56.5877 39.3002 -56.8336 15.2952 TIMING: 49856500 CPU: 77693.7, 0.0088572/step Wall: 77693.7, 0.0088572/step, 0.353058 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49856500 1843.0755 10382.5708 6767.4373 94.8046 -67695.7728 -610.0366 0.0000 0.0000 21839.2685 -27378.6527 308.6217 -49217.9212 -27216.9239 308.2797 319.3657 334.8007 310506.6771 -7.6566 -6.7742 LDB: ============= START OF LOAD BALANCING ============== 77695.7 LDB: ============== END OF LOAD BALANCING =============== 77695.7 LDB: =============== DONE WITH MIGRATION ================ 77695.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77696 LDB: Largest compute 280 load 0.041282 is 13.8% of average load 0.299907 LDB: Average compute 0.011342 is 3.8% of average load 0.299907 LDB: TIME 77696 LOAD: AVG 0.299907 MAX 0.321949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77696 LOAD: AVG 0.299907 MAX 0.321949 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77696 LOAD: AVG 0.299907 MAX 0.315309 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77696 LDB: =============== DONE WITH MIGRATION ================ 77696 Info: useSync: 1 useProxySync: 0 PRESSURE: 49857000 -410.934 -109.577 -178.504 -109.577 -480.582 7.49965 -178.504 7.49965 73.2137 GPRESSURE: 49857000 -354.731 -144.221 -120.227 -61.4067 -394.141 -106.939 -217.078 -64.7243 31.4587 PRESSAVG: 49857000 47.3584 28.8413 -3.82099 28.8413 -110.082 -0.860474 -3.82099 -0.860474 -4.19205 GPRESSAVG: 49857000 47.343 31.3772 -3.14399 26.6641 -108.732 -0.525705 -2.25715 -0.375667 -5.53051 TIMING: 49857000 CPU: 77698.1, 0.00882296/step Wall: 77698.1, 0.00882296/step, 0.350467 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49857000 1841.9310 10407.8137 6838.4675 111.1257 -67631.3942 -713.3895 0.0000 0.0000 21886.6355 -27258.8102 309.2911 -49145.4458 -27092.2079 308.7989 -272.7673 -239.1378 310999.6134 -22.3052 -22.3063 PRESSURE: 49857500 91.3164 -486.508 168.992 -486.508 -468.077 93.4774 168.992 93.4774 -671.687 GPRESSURE: 49857500 61.0544 -520.698 93.8428 -378.066 -461.571 -117.145 281.043 0.186913 -567.006 PRESSAVG: 49857500 6.66236 17.4267 11.7595 17.4267 -72.7474 7.56249 11.7595 7.56249 25.9045 GPRESSAVG: 49857500 8.62413 17.3789 11.5883 18.3164 -75.6777 5.84758 10.3305 7.57614 27.4969 TIMING: 49857500 CPU: 77702.6, 0.00885305/step Wall: 77702.6, 0.00885305/step, 0.350433 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49857500 1875.8317 10458.1955 6821.2140 82.4725 -67568.4785 -588.7163 0.0000 0.0000 21777.1024 -27142.3788 307.7432 -48919.4812 -26978.6617 309.4034 -349.4824 -322.5076 311374.1581 -13.3935 -13.1856 PRESSURE: 49858000 556.833 -447.18 128.582 -447.18 -124.51 -175.133 128.582 -175.133 269.324 GPRESSURE: 49858000 645.881 -534.508 146.668 -442.065 -33.7804 -105.629 67.88 164.829 193.982 PRESSAVG: 49858000 -52.5004 -12.0518 73.347 -12.0518 14.774 -36.8106 73.347 -36.8106 -19.0331 GPRESSAVG: 49858000 -53.6025 -11.795 71.2477 -10.6246 13.9931 -38.0762 74.2615 -36.6307 -22.3105 TIMING: 49858000 CPU: 77707, 0.00888158/step Wall: 77707, 0.00888158/step, 0.350329 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49858000 1855.0866 10328.4779 6885.7837 63.6826 -67971.7824 -473.1013 0.0000 0.0000 21879.4066 -27432.4464 309.1889 -49311.8530 -27261.4755 309.8681 233.8824 268.6940 310796.0057 -18.9199 -20.6400 LDB: ============= START OF LOAD BALANCING ============== 77709.8 LDB: ============== END OF LOAD BALANCING =============== 77709.8 LDB: =============== DONE WITH MIGRATION ================ 77709.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77710.2 LDB: Largest compute 280 load 0.041970 is 14.0% of average load 0.299823 LDB: Average compute 0.011345 is 3.8% of average load 0.299823 LDB: TIME 77710.2 LOAD: AVG 0.299823 MAX 0.323305 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77710.2 LOAD: AVG 0.299823 MAX 0.323305 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77710.2 LOAD: AVG 0.299823 MAX 0.316624 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77710.2 LDB: =============== DONE WITH MIGRATION ================ 77710.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49858500 541.723 -198.313 -177.199 -198.313 -200.148 533.916 -177.199 533.916 -363.294 GPRESSURE: 49858500 548.727 -316.124 -202.738 -136.159 -123.829 545.411 -203.787 483.27 -390.383 PRESSAVG: 49858500 68.7503 -54.6109 3.32988 -54.6109 -37.4849 -10.3396 3.32988 -10.3396 -2.96369 GPRESSAVG: 49858500 67.9597 -54.5883 3.55689 -57.1949 -39.645 -8.9977 3.61198 -11.5133 -2.18571 TIMING: 49858500 CPU: 77711.4, 0.00887082/step Wall: 77711.4, 0.00887082/step, 0.348672 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49858500 1855.4946 10321.8023 6875.2019 83.5789 -67955.0817 -660.4431 0.0000 0.0000 22059.2094 -27420.2377 311.7298 -49479.4471 -27245.2959 309.8076 -7.2397 11.5051 311281.5508 9.4339 8.7097 PRESSURE: 49859000 -125.432 -100.663 292.389 -100.663 -26.6133 -247.295 292.389 -247.295 510.955 GPRESSURE: 49859000 -44.7281 -168.336 363.523 -126.558 69.0604 -268.594 277.369 -153.936 441.677 PRESSAVG: 49859000 78.7091 -57.9927 -34.4964 -57.9927 -19.1231 39.4903 -34.4964 39.4903 1.23823 GPRESSAVG: 49859000 76.9378 -62.0749 -33.0598 -56.8533 -17.759 39.5007 -35.0712 40.9126 -0.2053 TIMING: 49859000 CPU: 77715.9, 0.00884082/step Wall: 77715.9, 0.00884082/step, 0.346266 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49859000 1870.6994 10399.7088 6973.3224 85.1173 -67872.9894 -647.2966 0.0000 0.0000 21908.8357 -27282.6024 309.6048 -49191.4382 -27113.5041 309.4958 119.6365 155.3364 310269.0251 20.2748 19.6578 PRESSURE: 49859500 -247.823 -109.987 -55.6162 -109.987 -94.9059 -52.6597 -55.6162 -52.6597 -540.332 GPRESSURE: 49859500 -444.345 -29.6014 -75.0277 -72.2401 -11.5129 -87.4684 203.955 1.35395 -381.331 PRESSAVG: 49859500 15.2275 8.47119 -7.9398 8.47119 -13.6121 -39.4236 -7.9398 -39.4236 -23.1543 GPRESSAVG: 49859500 14.8171 9.12646 -9.06047 8.03293 -15.2638 -39.4351 -6.97603 -39.5491 -19.383 TIMING: 49859500 CPU: 77720.3, 0.00895799/step Wall: 77720.3, 0.00895799/step, 0.34961 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49859500 1865.9893 10417.6294 6873.4819 82.7811 -67621.8099 -823.7810 0.0000 0.0000 21718.4809 -27487.2284 306.9148 -49205.7093 -27315.5005 309.3376 -294.3537 -279.0629 310158.3139 -7.1796 -6.6099 LDB: ============= START OF LOAD BALANCING ============== 77724.1 LDB: ============== END OF LOAD BALANCING =============== 77724.1 LDB: =============== DONE WITH MIGRATION ================ 77724.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77724.4 LDB: Largest compute 112 load 0.040567 is 13.5% of average load 0.300742 LDB: Average compute 0.011422 is 3.8% of average load 0.300742 LDB: TIME 77724.4 LOAD: AVG 0.300742 MAX 0.321276 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77724.4 LOAD: AVG 0.300742 MAX 0.321276 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77724.4 LOAD: AVG 0.300742 MAX 0.317062 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77724.4 LDB: =============== DONE WITH MIGRATION ================ 77724.4 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49860000 WRITING COORDINATES TO RESTART FILE AT STEP 49860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49860000 -34.121 332.194 256.336 332.194 329.47 -432.141 256.336 -432.141 498.728 GPRESSURE: 49860000 11.6551 185.572 188.055 338.886 349.226 -416.483 200.914 -574.847 505.769 PRESSAVG: 49860000 25.9154 43.6695 -0.717585 43.6695 7.60124 -6.15139 -0.717585 -6.15139 -3.18938 GPRESSAVG: 49860000 28.029 44.33 -0.967346 46.125 8.822 -6.4463 -2.18565 -6.57908 -2.66567 TIMING: 49860000 CPU: 77724.8, 0.00898247/step Wall: 77724.8, 0.00898247/step, 0.349318 hours remaining, 3775.800781 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: 49860000 1903.8521 10383.9111 6870.0560 88.2430 -67971.9690 -682.4657 0.0000 0.0000 22070.7941 -27337.5785 311.8935 -49408.3725 -27165.9137 310.1504 264.6924 288.8833 308620.0974 10.1091 11.3951 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49860000 PRESSURE: 49860500 -923.96 377.907 -135.305 377.907 -175.408 67.0223 -135.305 67.0223 -531.955 GPRESSURE: 49860500 -826.149 174.432 30.0504 419.639 -309.364 223.73 -214.104 289.782 -481.277 PRESSAVG: 49860500 -37.1685 -11.1908 -11.7371 -11.1908 34.059 -70.564 -11.7371 -70.564 29.3404 GPRESSAVG: 49860500 -37.91 -10.1137 -11.8295 -10.1896 32.7806 -70.972 -10.9032 -68.6999 29.4908 TIMING: 49860500 CPU: 77729.4, 0.00904479/step Wall: 77729.4, 0.00904479/step, 0.350486 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49860500 1874.0860 10485.1107 6872.1829 81.8954 -67557.2804 -889.9914 0.0000 0.0000 22017.4689 -27116.5278 311.1400 -49133.9967 -26943.4808 310.8132 -543.7742 -538.9299 310715.3280 8.7436 8.1205 PRESSURE: 49861000 375.752 -42.3895 270.419 -42.3895 -34.6894 133.421 270.419 133.421 354.315 GPRESSURE: 49861000 351.341 -131.072 141.825 122.919 -82.6436 -52.3839 356.462 3.54354 499.185 PRESSAVG: 49861000 -11.0263 -21.8927 -57.6332 -21.8927 44.7777 -36.3589 -57.6332 -36.3589 -15.6843 GPRESSAVG: 49861000 -11.4696 -19.5002 -58.058 -19.9737 43.2731 -35.4185 -55.4675 -36.5403 -15.7033 TIMING: 49861000 CPU: 77733.8, 0.00888908/step Wall: 77733.8, 0.00888909/step, 0.343217 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49861000 1860.9392 10344.3137 6954.2970 86.8588 -67790.7929 -621.5055 0.0000 0.0000 22049.5173 -27116.3724 311.5929 -49165.8896 -26946.4774 311.5074 231.7926 255.9608 309971.0252 6.0223 5.3667 LDB: ============= START OF LOAD BALANCING ============== 77738.4 LDB: ============== END OF LOAD BALANCING =============== 77738.4 LDB: =============== DONE WITH MIGRATION ================ 77738.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77738.7 LDB: Largest compute 112 load 0.039280 is 13.0% of average load 0.301116 LDB: Average compute 0.011366 is 3.8% of average load 0.301116 LDB: TIME 77738.8 LOAD: AVG 0.301116 MAX 0.322059 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77738.8 LOAD: AVG 0.301116 MAX 0.322059 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77738.8 LOAD: AVG 0.301116 MAX 0.319141 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77738.8 LDB: =============== DONE WITH MIGRATION ================ 77738.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49861500 97.9579 -9.88121 -121.345 -9.88121 -24.655 -157.985 -121.345 -157.985 691.077 GPRESSURE: 49861500 223.592 -278.612 -102.319 51.0918 39.72 -185.495 -160.398 -169.069 550.278 PRESSAVG: 49861500 -15.2638 -18.7783 -39.3622 -18.7783 -59.4544 10.1602 -39.3622 10.1602 -3.31773 GPRESSAVG: 49861500 -14.9698 -19.7806 -39.2178 -19.6673 -58.2873 9.07324 -39.9188 10.2372 -3.13518 TIMING: 49861500 CPU: 77738.2, 0.00887607/step Wall: 77738.2, 0.00887607/step, 0.341482 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49861500 1898.4837 10340.2239 6952.2898 85.5892 -67598.1297 -537.5375 0.0000 0.0000 21943.6850 -26915.3958 310.0973 -48859.0807 -26753.6719 311.1010 254.7933 271.1967 310216.5264 -26.0120 -25.4641 PRESSURE: 49862000 -60.2525 -460.678 239.527 -460.678 357.688 68.0372 239.527 68.0372 -439.545 GPRESSURE: 49862000 -107.417 -421.315 34.3974 -393.538 287.791 135.39 87.3308 104.203 -260.074 PRESSAVG: 49862000 2.21405 -49.4747 -28.6398 -49.4747 57.2168 30.1804 -28.6398 30.1804 20.1157 GPRESSAVG: 49862000 3.84216 -50.8125 -30.2514 -50.0547 55.4823 29.4835 -30.2498 31.4528 22.443 TIMING: 49862000 CPU: 77742.7, 0.00887656/step Wall: 77742.7, 0.00887656/step, 0.340268 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49862000 1888.3324 10485.4459 6894.0608 77.8440 -67406.9596 -868.0035 0.0000 0.0000 21936.8167 -26992.4634 310.0002 -48929.2801 -26817.5528 311.6076 -47.3698 -26.5666 311062.0227 26.5155 27.2558 PRESSURE: 49862500 -180.317 513.821 292.546 513.821 243.634 124.601 292.546 124.601 491.23 GPRESSURE: 49862500 -89.6992 449.746 203.259 473.208 215.576 194.176 213.092 -19.3346 500.167 PRESSAVG: 49862500 24.6726 -84.1041 -30.1596 -84.1041 -18.4938 -13.1562 -30.1596 -13.1562 6.88093 GPRESSAVG: 49862500 25.1508 -82.876 -31.3181 -85.9001 -19.4412 -13.1616 -30.8823 -12.3519 6.68219 TIMING: 49862500 CPU: 77747.1, 0.00882986/step Wall: 77747.1, 0.00882986/step, 0.337252 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49862500 1818.5408 10337.4681 6866.2347 81.2863 -67640.7555 -677.1496 0.0000 0.0000 21662.0041 -27552.3712 306.1167 -49214.3753 -27381.6064 309.9166 184.8493 208.6813 310108.6555 4.3532 4.1306 LDB: ============= START OF LOAD BALANCING ============== 77752.6 LDB: ============== END OF LOAD BALANCING =============== 77752.6 LDB: =============== DONE WITH MIGRATION ================ 77752.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77753 LDB: Largest compute 280 load 0.041543 is 13.9% of average load 0.299563 LDB: Average compute 0.011316 is 3.8% of average load 0.299563 LDB: TIME 77753 LOAD: AVG 0.299563 MAX 0.324409 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77753 LOAD: AVG 0.299563 MAX 0.324409 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77753 LOAD: AVG 0.299563 MAX 0.317251 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77753 LDB: =============== DONE WITH MIGRATION ================ 77753 Info: useSync: 1 useProxySync: 0 PRESSURE: 49863000 76.2028 87.0907 74.9934 87.0907 -60.2114 -180.425 74.9934 -180.425 56.2352 GPRESSURE: 49863000 104.893 -58.6515 8.14672 -47.573 -28.6943 -110.176 135.713 -83.4926 41.8663 PRESSAVG: 49863000 -22.265 9.43223 -59.8685 9.43223 -9.84575 -57.2176 -59.8685 -57.2176 -20.6955 GPRESSAVG: 49863000 -22.1218 9.90768 -59.4703 10.1948 -8.32717 -59.4853 -57.1209 -56.1736 -22.5215 TIMING: 49863000 CPU: 77751.6, 0.00895074/step Wall: 77751.6, 0.00895074/step, 0.340625 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49863000 1851.1508 10550.0837 6901.2678 79.7911 -67927.9097 -459.8935 0.0000 0.0000 21973.6628 -27031.8471 310.5209 -49005.5099 -26863.4259 310.0063 24.0755 39.3550 311900.9957 -17.6021 -17.6568 PRESSURE: 49863500 87.4816 -9.6859 22.1018 -9.6859 402.708 -168.772 22.1018 -168.772 -165.215 GPRESSURE: 49863500 123.564 -96.5622 60.9094 106.695 344.114 -183.178 251.533 35.1809 -45.9916 PRESSAVG: 49863500 -41.8189 -25.9579 -51.8725 -25.9579 16.7205 -19.2016 -51.8725 -19.2016 7.50306 GPRESSAVG: 49863500 -43.3234 -25.272 -49.0717 -26.794 16.8485 -17.6463 -53.8311 -21.2783 8.47412 TIMING: 49863500 CPU: 77756, 0.00881846/step Wall: 77756, 0.00881846/step, 0.334367 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49863500 1885.2891 10316.4628 6886.0756 90.4888 -67962.2588 -451.4993 0.0000 0.0000 21963.3791 -27272.0627 310.3756 -49235.4418 -27109.4471 310.3537 108.3249 140.5622 310373.8522 -5.8651 -6.0002 PRESSURE: 49864000 -130.276 -235.184 271.379 -235.184 -68.3438 219.27 271.379 219.27 -391.94 GPRESSURE: 49864000 -110.083 -257.694 213.243 -256.014 -235.465 277.204 289.952 200.959 -225.423 PRESSAVG: 49864000 4.92435 8.53342 36.8348 8.53342 -53.8463 -47.6932 36.8348 -47.6932 -23.1289 GPRESSAVG: 49864000 4.88377 10.22 37.8408 8.26003 -51.8658 -47.2199 36.0389 -47.4003 -22.6515 TIMING: 49864000 CPU: 77760.4, 0.00879886/step Wall: 77760.4, 0.00879886/step, 0.332402 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49864000 1841.5116 10285.7068 6880.6047 76.0060 -67732.2644 -671.4043 0.0000 0.0000 21943.5460 -27376.2937 310.0953 -49319.8397 -27199.6165 309.3773 -196.8534 -190.3238 311781.6371 -24.0169 -23.2112 PRESSURE: 49864500 -740.575 -33.446 164.675 -33.446 49.796 -18.2826 164.675 -18.2826 396.97 GPRESSURE: 49864500 -460.436 61.3845 81.5683 -16.3753 -67.5311 -147.945 118.665 -42.2431 317.366 PRESSAVG: 49864500 -25.2212 -26.3583 -1.80638 -26.3583 19.888 -25.1415 -1.80638 -25.1415 -7.03203 GPRESSAVG: 49864500 -24.3878 -26.1595 -2.86475 -26.3828 20.3583 -23.7212 -3.84983 -26.9606 -6.95177 TIMING: 49864500 CPU: 77764.8, 0.00886892/step Wall: 77764.8, 0.00886892/step, 0.333816 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49864500 1836.4731 10334.2977 6841.9214 86.8171 -67874.7480 -590.7558 0.0000 0.0000 21984.1254 -27381.8692 310.6688 -49365.9946 -27219.1047 308.9128 -97.9365 -70.2004 311293.8381 -4.1217 -3.6604 LDB: ============= START OF LOAD BALANCING ============== 77766.8 LDB: ============== END OF LOAD BALANCING =============== 77766.8 LDB: =============== DONE WITH MIGRATION ================ 77766.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77767.1 LDB: Largest compute 280 load 0.042799 is 14.3% of average load 0.299771 LDB: Average compute 0.011342 is 3.8% of average load 0.299771 LDB: TIME 77767.1 LOAD: AVG 0.299771 MAX 0.322451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77767.1 LOAD: AVG 0.299771 MAX 0.322451 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77767.1 LOAD: AVG 0.299771 MAX 0.316162 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77767.1 LDB: =============== DONE WITH MIGRATION ================ 77767.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49865000 WRITING COORDINATES TO RESTART FILE AT STEP 49865000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49865000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49865000 128.447 47.7606 -75.7434 47.7606 470.838 50.3514 -75.7434 50.3514 -467.482 GPRESSURE: 49865000 154.243 135.472 -103.183 -20.732 532.287 -155.065 -170.792 -13.9819 -445.373 PRESSAVG: 49865000 -32.5734 -83.4772 -14.6559 -83.4772 27.211 -22.06 -14.6559 -22.06 -2.06542 GPRESSAVG: 49865000 -32.9421 -82.7384 -13.5133 -82.4702 28.3609 -23.2704 -15.8937 -22.4249 -1.66852 TIMING: 49865000 CPU: 77769.2, 0.0088341/step Wall: 77769.2, 0.0088341/step, 0.331279 hours remaining, 3775.800781 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: 49865000 1860.5559 10467.0315 6878.4156 88.9677 -67712.7779 -754.1055 0.0000 0.0000 21891.5092 -27280.4036 309.3600 -49171.9128 -27107.9414 309.8668 43.9343 80.3858 311302.9556 -2.4759 -2.0832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49865000 PRESSURE: 49865500 -48.7692 219.762 -270.386 219.762 653.186 190.007 -270.386 190.007 -132.295 GPRESSURE: 49865500 129.174 253.302 -245.181 176.583 626.206 84.9201 -180.179 165.75 -227.3 PRESSAVG: 49865500 2.81777 -76.3549 -22.9267 -76.3549 67.3904 -9.57482 -22.9267 -9.57482 -8.69432 GPRESSAVG: 49865500 2.34688 -77.0996 -21.8528 -77.3492 64.8572 -10.6958 -21.4874 -9.19085 -10.9674 TIMING: 49865500 CPU: 77773.7, 0.00885842/step Wall: 77773.7, 0.00885842/step, 0.33096 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49865500 1867.7885 10294.3475 6961.3583 76.9571 -67797.7991 -555.6213 0.0000 0.0000 21906.5443 -27246.4248 309.5724 -49152.9690 -27075.0211 309.5724 157.3742 176.0268 310692.7757 20.5046 18.7456 PRESSURE: 49866000 244.066 -91.707 164.261 -91.707 649.028 -172.841 164.261 -172.841 220.769 GPRESSURE: 49866000 227.04 -243.855 68.8494 -234.763 603.175 -75.1179 152.781 -273.763 323.638 PRESSAVG: 49866000 -82.6929 -28.8275 -51.4726 -28.8275 14.0807 26.8433 -51.4726 26.8433 -21.4723 GPRESSAVG: 49866000 -82.5272 -27.097 -52.125 -31.042 13.8465 25.4484 -53.1981 25.5006 -19.8246 TIMING: 49866000 CPU: 77778, 0.00877662/step Wall: 77778, 0.00877662/step, 0.326685 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49866000 1825.6759 10337.5546 6864.9624 84.8210 -68010.8765 -390.0614 0.0000 0.0000 21809.5922 -27478.3317 308.2024 -49287.9239 -27307.6519 308.2865 371.2876 384.6176 311111.3319 -30.0282 -29.5018 LDB: ============= START OF LOAD BALANCING ============== 77780.9 LDB: ============== END OF LOAD BALANCING =============== 77780.9 LDB: =============== DONE WITH MIGRATION ================ 77780.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77781.2 LDB: Largest compute 112 load 0.041991 is 14.0% of average load 0.299689 LDB: Average compute 0.011322 is 3.8% of average load 0.299689 LDB: TIME 77781.2 LOAD: AVG 0.299689 MAX 0.334427 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77781.2 LOAD: AVG 0.299689 MAX 0.334427 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77781.2 LOAD: AVG 0.299689 MAX 0.31764 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77781.2 LDB: =============== DONE WITH MIGRATION ================ 77781.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49866500 169.879 38.5692 -204.377 38.5692 483.883 126.851 -204.377 126.851 291.089 GPRESSURE: 49866500 240.627 180.351 -122.448 42.3221 442.356 132.672 -432.719 5.2238 305.248 PRESSAVG: 49866500 -7.04254 -41.712 -32.6593 -41.712 -32.9275 21.8603 -32.6593 21.8603 14.8644 GPRESSAVG: 49866500 -8.50947 -41.505 -32.1475 -38.1953 -34.0182 22.759 -30.9664 22.4138 13.0541 TIMING: 49866500 CPU: 77782.4, 0.00880375/step Wall: 77782.4, 0.00880374/step, 0.326472 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49866500 1815.1306 10321.5885 6907.4744 84.3859 -67610.3243 -609.2309 0.0000 0.0000 21842.3854 -27248.5904 308.6658 -49090.9758 -27071.0219 309.5091 314.9502 329.4103 311278.0233 -8.3686 -9.8245 PRESSURE: 49867000 -118.263 -210.589 40.8332 -210.589 137.323 261.732 40.8332 261.732 -519.739 GPRESSURE: 49867000 -47.6833 -397.241 -136.773 -353.712 137.648 224.289 -65.9791 388.708 -630.363 PRESSAVG: 49867000 39.3353 -50.6836 -72.9026 -50.6836 25.701 48.6264 -72.9026 48.6264 -2.48922 GPRESSAVG: 49867000 39.0829 -50.9786 -76.0374 -51.4668 25.6323 48.3996 -72.8049 48.4432 -2.94952 TIMING: 49867000 CPU: 77786.8, 0.00874821/step Wall: 77786.8, 0.00874821/step, 0.323198 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49867000 1928.0675 10297.3925 6840.6550 98.9336 -67687.6651 -791.7166 0.0000 0.0000 21942.7496 -27371.5834 310.0841 -49314.3330 -27202.6187 309.1107 -166.8929 -180.1327 310334.8700 20.8490 20.5885 PRESSURE: 49867500 139.629 381.112 198.812 381.112 218.254 -239.978 198.812 -239.978 -231.584 GPRESSURE: 49867500 297.566 397.762 263.357 351.448 103.943 -293.179 57.8622 -438.814 -178.876 PRESSAVG: 49867500 12.1003 -3.05015 -23.679 -3.05015 -24.9239 -33.8288 -23.679 -33.8288 0.512233 GPRESSAVG: 49867500 12.4231 0.0892857 -24.5554 -3.18698 -24.3952 -33.1343 -24.0301 -33.1577 -1.94635 TIMING: 49867500 CPU: 77791.2, 0.00881115/step Wall: 77791.2, 0.00881115/step, 0.324299 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49867500 1856.4008 10352.9078 6830.2024 74.9410 -67377.4839 -955.0037 0.0000 0.0000 21836.9102 -27381.1253 308.5884 -49218.0355 -27210.3202 309.1237 42.0997 74.2110 311893.8268 -4.1038 -4.6395 LDB: ============= START OF LOAD BALANCING ============== 77794.9 LDB: ============== END OF LOAD BALANCING =============== 77794.9 LDB: =============== DONE WITH MIGRATION ================ 77794.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77795.3 LDB: Largest compute 2539 load 0.044173 is 14.7% of average load 0.299523 LDB: Average compute 0.011357 is 3.8% of average load 0.299523 LDB: TIME 77795.3 LOAD: AVG 0.299523 MAX 0.323555 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77795.3 LOAD: AVG 0.299523 MAX 0.323555 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77795.3 LOAD: AVG 0.299523 MAX 0.316289 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77795.3 LDB: =============== DONE WITH MIGRATION ================ 77795.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49868000 -210.682 92.0977 -58.9434 92.0977 785.757 139.249 -58.9434 139.249 -384.153 GPRESSURE: 49868000 -321.189 -15.7345 -178.501 381.995 760.269 186.557 15.5501 -163.943 -192.863 PRESSAVG: 49868000 -14.333 59.9987 -37.4889 59.9987 49.2939 -65.282 -37.4889 -65.282 -17.6363 GPRESSAVG: 49868000 -14.9042 60.5192 -38.6152 62.044 49.6662 -63.5952 -35.6841 -65.9236 -18.9515 TIMING: 49868000 CPU: 77795.6, 0.00884066/step Wall: 77795.6, 0.00884066/step, 0.324158 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49868000 1881.0663 10504.1415 6892.7844 71.4187 -67944.7775 -556.6711 0.0000 0.0000 21871.5151 -27280.5226 309.0774 -49152.0377 -27112.3543 308.7678 63.6405 82.0726 309967.7995 5.7749 5.2702 PRESSURE: 49868500 365.113 128.761 372.78 128.761 -307.013 79.563 372.78 79.563 -407.82 GPRESSURE: 49868500 243.743 69.6998 410.442 333.203 -311.984 26.8156 274.255 -16.4181 -238.427 PRESSAVG: 49868500 -12.5112 2.74082 -35.9804 2.74082 -7.70802 -41.7104 -35.9804 -41.7104 8.90259 GPRESSAVG: 49868500 -12.8261 3.29494 -37.6339 0.806617 -9.52259 -42.2313 -34.96 -42.3759 9.54448 TIMING: 49868500 CPU: 77800.1, 0.00888198/step Wall: 77800.1, 0.00888198/step, 0.324439 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49868500 1905.1031 10276.4538 6874.0806 91.2738 -67543.6044 -609.5591 0.0000 0.0000 21834.3767 -27171.8754 308.5526 -49006.2522 -27001.0958 310.0706 -116.5735 -102.2225 311470.6113 -3.7722 -4.2681 PRESSURE: 49869000 225.529 345.797 393.629 345.797 -288.597 -367.063 393.629 -367.063 274.698 GPRESSURE: 49869000 416.361 481.876 231.1 129.866 -202.343 -352.847 411.273 -123.019 105.291 PRESSAVG: 49869000 103.786 50.9957 -9.47701 50.9957 -114.607 21.3541 -9.47701 21.3541 -10.2333 GPRESSAVG: 49869000 104.419 51.5975 -6.89923 50.0692 -114.362 21.9299 -10.0138 21.6775 -12.0652 TIMING: 49869000 CPU: 77804.5, 0.00886538/step Wall: 77804.5, 0.00886538/step, 0.322601 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49869000 1891.3412 10445.5604 6895.5739 84.2551 -67854.5065 -321.0701 0.0000 0.0000 21748.5750 -27110.2710 307.3401 -48858.8460 -26937.8643 308.9201 70.5432 106.4362 311790.2496 -7.0180 -7.3361 LDB: ============= START OF LOAD BALANCING ============== 77809.1 LDB: ============== END OF LOAD BALANCING =============== 77809.1 LDB: =============== DONE WITH MIGRATION ================ 77809.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77809.5 LDB: Largest compute 2533 load 0.041283 is 13.8% of average load 0.298594 LDB: Average compute 0.011283 is 3.8% of average load 0.298594 LDB: TIME 77809.5 LOAD: AVG 0.298594 MAX 0.320863 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77809.5 LOAD: AVG 0.298594 MAX 0.320863 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77809.5 LOAD: AVG 0.298594 MAX 0.314481 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77809.5 LDB: =============== DONE WITH MIGRATION ================ 77809.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49869500 137.457 -151.293 -197.411 -151.293 128.747 -25.125 -197.411 -25.125 -138.993 GPRESSURE: 49869500 260.952 -37.5132 -285.247 11.4894 16.2268 -44.2555 -113.468 57.5708 -124.099 PRESSAVG: 49869500 47.945 -8.91313 36.707 -8.91313 -106.501 -93.2624 36.707 -93.2624 1.29139 GPRESSAVG: 49869500 48.4316 -8.47381 36.3934 -8.61608 -108.482 -93.7188 37.3429 -94.2307 2.13651 TIMING: 49869500 CPU: 77809, 0.00886123/step Wall: 77809, 0.00886123/step, 0.32122 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49869500 1836.5121 10353.6059 6870.1364 87.7147 -67490.7032 -617.9597 0.0000 0.0000 22101.1815 -26859.5123 312.3230 -48960.6938 -26684.9100 310.5104 42.4039 51.0267 313196.7285 -19.0882 -19.3046 WRITING COORDINATES TO DCD FILE AT STEP 49870000 WRITING COORDINATES TO RESTART FILE AT STEP 49870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49870000 -29.1571 -166.756 -110.223 -166.756 122.038 180.326 -110.223 180.326 -347 GPRESSURE: 49870000 -57.2911 -255.419 -246.746 -244.844 195.192 -3.97064 211.416 318.538 -351.175 PRESSAVG: 49870000 93.1587 -4.34767 26.7544 -4.34767 -20.1917 -48.5236 26.7544 -48.5236 -3.03403 GPRESSAVG: 49870000 93.3317 -4.17949 25.367 -5.89127 -21.4885 -48.1093 25.8113 -49.1549 -3.48753 TIMING: 49870000 CPU: 77813.4, 0.00895881/step Wall: 77813.4, 0.00895881/step, 0.323513 hours remaining, 3775.800781 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: 49870000 1881.5704 10307.8229 6885.6715 81.0264 -67571.3643 -633.9673 0.0000 0.0000 22066.9433 -26982.2971 311.8391 -49049.2404 -26815.2657 311.0691 -84.7065 -71.0913 311861.5899 23.3110 22.7852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49870000 PRESSURE: 49870500 143.309 -186.508 212.866 -186.508 290.794 -64.4666 212.866 -64.4666 -346.602 GPRESSURE: 49870500 239.484 -220.68 284.919 -47.5643 232.633 -263.338 259.287 -208.507 -378.05 PRESSAVG: 49870500 69.3255 -6.02396 12.2755 -6.02396 6.84797 -103.856 12.2755 -103.856 -15.1146 GPRESSAVG: 49870500 70.9764 -7.603 14.2825 -6.55167 4.44992 -102.775 10.6967 -102.593 -14.9341 TIMING: 49870500 CPU: 77817.9, 0.00893395/step Wall: 77817.9, 0.00893394/step, 0.321374 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49870500 1875.7964 10465.0736 6857.0759 72.4179 -67445.3014 -686.8261 0.0000 0.0000 22073.1553 -26788.6085 311.9269 -48861.7638 -26616.3580 311.7472 29.1668 31.3554 311443.9059 20.3530 20.1641 LDB: ============= START OF LOAD BALANCING ============== 77823.4 LDB: ============== END OF LOAD BALANCING =============== 77823.4 LDB: =============== DONE WITH MIGRATION ================ 77823.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77823.7 LDB: Largest compute 280 load 0.039803 is 13.3% of average load 0.299726 LDB: Average compute 0.011336 is 3.8% of average load 0.299726 LDB: TIME 77823.7 LOAD: AVG 0.299726 MAX 0.320685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77823.7 LOAD: AVG 0.299726 MAX 0.320685 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77823.7 LOAD: AVG 0.299726 MAX 0.316797 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77823.7 LDB: =============== DONE WITH MIGRATION ================ 77823.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49871000 -74.9011 -272.592 -146.099 -272.592 -323.473 -24.2001 -146.099 -24.2001 162.113 GPRESSURE: 49871000 -37.0645 -197.751 -77.3229 -106.906 -214.014 -82.4264 -30.439 -32.4291 71.1854 PRESSAVG: 49871000 -25.6497 -52.8112 3.3246 -52.8112 -41.907 -87.8041 3.3246 -87.8041 15.8465 GPRESSAVG: 49871000 -25.6369 -53.1052 1.78666 -52.4319 -41.2959 -89.1114 4.17422 -88.0852 16.1632 TIMING: 49871000 CPU: 77822.3, 0.0088465/step Wall: 77822.3, 0.00884651/step, 0.317 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49871000 1813.2443 10290.9948 6892.8426 90.9108 -67677.9151 -696.0498 0.0000 0.0000 22047.1148 -27238.8576 311.5589 -49285.9723 -27060.2471 311.5105 -78.7535 -59.9643 310951.1787 -17.2368 -16.9232 PRESSURE: 49871500 338.773 -279.026 172.302 -279.026 -621.261 -14.4202 172.302 -14.4202 -233.452 GPRESSURE: 49871500 354.562 -315.308 140.129 -166.789 -624.368 -55.3261 -103.743 -41.0329 -196.935 PRESSAVG: 49871500 30.6909 -55.967 52.5618 -55.967 -52.1646 -0.969081 52.5618 -0.969081 25.3022 GPRESSAVG: 49871500 31.576 -55.8282 53.041 -55.5217 -53.0152 -0.872243 51.1206 -2.70699 26.5018 TIMING: 49871500 CPU: 77826.8, 0.00888044/step Wall: 77826.8, 0.00888044/step, 0.316982 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49871500 1827.0935 10423.2920 6961.4314 82.4712 -67855.4230 -642.4799 0.0000 0.0000 22109.8075 -27093.8073 312.4449 -49203.6148 -26927.9353 310.9589 -171.9798 -155.5806 310696.9854 1.2762 1.6876 PRESSURE: 49872000 -261.422 -105.117 205.131 -105.117 192.927 -238.75 205.131 -238.75 735.53 GPRESSURE: 49872000 -184.264 -155.474 164.161 -202.209 266.877 -206.299 -135.202 116.481 578.001 PRESSAVG: 49872000 48.2769 -103.638 33.0085 -103.638 -29.3269 18.3556 33.0085 18.3556 11.472 GPRESSAVG: 49872000 48.9753 -104.223 32.7242 -105.324 -27.5131 17.4125 34.4042 17.996 12.5132 TIMING: 49872000 CPU: 77831.2, 0.00884173/step Wall: 77831.2, 0.00884173/step, 0.314372 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49872000 1840.1487 10286.5437 6856.5039 83.0432 -67740.2541 -574.7908 0.0000 0.0000 21880.5886 -27368.2169 309.2056 -49248.8055 -27189.9437 310.2910 222.3447 220.2045 311399.8694 10.1407 11.3251 PRESSURE: 49872500 -242.171 183.339 268.563 183.339 -201.446 120.086 268.563 120.086 -463.607 GPRESSURE: 49872500 -227.868 208.04 96.1638 -7.19193 -200.865 197.822 185.077 -41.6255 -460.036 PRESSAVG: 49872500 -81.0448 -43.4737 21.4727 -43.4737 76.9724 53.2319 21.4727 53.2319 -10.5934 GPRESSAVG: 49872500 -79.4263 -43.2141 20.2583 -42.9463 76.5019 53.2318 24.0089 52.6187 -8.95681 TIMING: 49872500 CPU: 77835.6, 0.0089188/step Wall: 77835.6, 0.00891879/step, 0.315874 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49872500 1827.7148 10342.9868 6860.6151 93.9056 -67428.1349 -891.1628 0.0000 0.0000 22029.6991 -27164.3762 311.3128 -49194.0753 -26983.8712 310.1612 -302.4081 -296.2564 311000.8029 -4.8886 -3.9604 LDB: ============= START OF LOAD BALANCING ============== 77837.6 LDB: ============== END OF LOAD BALANCING =============== 77837.6 LDB: =============== DONE WITH MIGRATION ================ 77837.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77837.9 LDB: Largest compute 280 load 0.039832 is 13.3% of average load 0.300193 LDB: Average compute 0.011386 is 3.8% of average load 0.300193 LDB: TIME 77838 LOAD: AVG 0.300193 MAX 0.322797 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77838 LOAD: AVG 0.300193 MAX 0.322797 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77838 LOAD: AVG 0.300193 MAX 0.317027 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77838 LDB: =============== DONE WITH MIGRATION ================ 77838 Info: useSync: 1 useProxySync: 0 PRESSURE: 49873000 -321.485 -71.5606 -652.033 -71.5606 139.805 88.8732 -652.033 88.8732 -101.65 GPRESSURE: 49873000 -351.253 71.1847 -601.223 -251.921 93.2411 118.756 -388.744 44.3843 -16.0241 PRESSAVG: 49873000 4.28835 39.9729 22.0956 39.9729 84.6365 -5.86298 22.0956 -5.86297 -13.8489 GPRESSAVG: 49873000 1.60723 40.4232 22.7927 42.5379 84.7113 -5.78697 22.9932 -4.96473 -13.1876 TIMING: 49873000 CPU: 77840.1, 0.00893426/step Wall: 77840.1, 0.00893426/step, 0.315181 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49873000 1835.4031 10372.6118 6786.4718 78.3883 -67549.0641 -718.0972 0.0000 0.0000 21920.6742 -27273.6121 309.7721 -49194.2863 -27111.7619 310.0861 -94.4437 -91.3453 310343.7203 25.0253 24.3770 PRESSURE: 49873500 30.1725 121.596 449.342 121.596 -543.758 -444.15 449.342 -444.15 -246.957 GPRESSURE: 49873500 106.653 58.1573 275.35 270.116 -507.159 -464.924 389.347 -274.558 -312.563 PRESSAVG: 49873500 -6.81828 -37.1356 30.7242 -37.1356 -26.688 13.4427 30.7242 13.4427 14.7369 GPRESSAVG: 49873500 -6.5121 -38.3494 28.5149 -37.3803 -26.5459 15.3885 28.5183 14.0865 13.4781 TIMING: 49873500 CPU: 77844.5, 0.00884552/step Wall: 77844.5, 0.00884552/step, 0.310822 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49873500 1880.1130 10289.1617 6871.8580 91.8832 -67988.1452 -425.4311 0.0000 0.0000 22124.5014 -27156.0590 312.6525 -49280.5604 -26990.0665 310.3484 -253.5143 -237.6895 310547.9998 -6.2565 -6.5266 PRESSURE: 49874000 -373.295 -230.986 215.347 -230.986 -47.4305 -94.6086 215.347 -94.6086 -856.715 GPRESSURE: 49874000 -363.845 -454.962 199.633 -194.609 -115.617 43.952 318.064 -55.8984 -765.171 PRESSAVG: 49874000 -13.0218 26.4026 2.65328 26.4026 4.3188 2.94197 2.65328 2.94197 -8.27294 GPRESSAVG: 49874000 -11.1483 27.2963 4.51526 26.7066 3.56595 3.02243 1.54722 3.77689 -8.24263 TIMING: 49874000 CPU: 77848.9, 0.00878538/step Wall: 77848.9, 0.00878538/step, 0.307488 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49874000 1904.0269 10223.6936 6858.7713 70.7638 -67584.7232 -668.8965 0.0000 0.0000 21905.8478 -27290.5164 309.5626 -49196.3642 -27118.9539 310.5007 -425.8134 -414.8778 310154.4972 -5.6586 -5.2750 LDB: ============= START OF LOAD BALANCING ============== 77851.8 LDB: ============== END OF LOAD BALANCING =============== 77851.8 LDB: =============== DONE WITH MIGRATION ================ 77851.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77852.1 LDB: Largest compute 280 load 0.043073 is 14.3% of average load 0.300756 LDB: Average compute 0.011403 is 3.8% of average load 0.300756 LDB: TIME 77852.1 LOAD: AVG 0.300756 MAX 0.31828 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77852.1 LOAD: AVG 0.300756 MAX 0.31828 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77852.1 LOAD: AVG 0.300756 MAX 0.31828 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77852.1 LDB: =============== DONE WITH MIGRATION ================ 77852.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49874500 -253.588 228.268 -187.547 228.268 -516.605 -100.66 -187.547 -100.66 -545.399 GPRESSURE: 49874500 -266.447 -60.5351 -105.436 270.666 -435.519 -41.6036 -285.995 5.42354 -583.145 PRESSAVG: 49874500 35.6765 -11.7109 21.2067 -11.7109 -16.8064 18.0812 21.2067 18.0812 -20.4848 GPRESSAVG: 49874500 36.369 -11.7321 22.5002 -13.4208 -17.3524 16.4525 20.6792 19.5547 -21.2151 TIMING: 49874500 CPU: 77853.4, 0.00890618/step Wall: 77853.4, 0.00890618/step, 0.310479 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49874500 1929.0506 10257.0851 6830.7989 81.1955 -67625.4662 -682.3288 0.0000 0.0000 21994.1691 -27215.4959 310.8107 -49209.6650 -27044.4621 309.9309 -438.5309 -428.3706 311207.6941 -0.5383 -0.7328 WRITING COORDINATES TO DCD FILE AT STEP 49875000 WRITING COORDINATES TO RESTART FILE AT STEP 49875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49875000 355.457 -102.266 -82.2806 -102.266 4.0852 430.683 -82.2806 430.683 -421.736 GPRESSURE: 49875000 387.826 -180.778 -33.7117 8.11488 12.1823 556.881 -297.851 441.977 -421.242 PRESSAVG: 49875000 16.1836 -41.517 92.1771 -41.517 -23.7409 14.1399 92.1771 14.1399 -16.9461 GPRESSAVG: 49875000 16.4419 -40.9597 90.0958 -39.9177 -27.2045 15.1991 91.8422 14.3787 -16.869 TIMING: 49875000 CPU: 77857.8, 0.0088794/step Wall: 77857.8, 0.0088794/step, 0.308313 hours remaining, 3775.800781 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: 49875000 1883.3848 10257.2001 6932.0358 78.5723 -67765.9651 -748.5890 0.0000 0.0000 21936.6248 -27426.7362 309.9975 -49363.3610 -27245.5111 310.1924 -20.7314 -7.0780 311211.3967 -8.1678 -9.2105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49875000 PRESSURE: 49875500 588.997 -187.006 -201.452 -187.006 29.3948 58.719 -201.452 58.719 230.848 GPRESSURE: 49875500 545.763 -126.811 -368.597 -364.428 4.70749 94.2329 -228.951 26.2539 271.878 PRESSAVG: 49875500 48.754 -31.3986 8.32073 -31.3986 -6.05403 35.0862 8.32073 35.0862 7.33886 GPRESSAVG: 49875500 48.2187 -28.1005 10.3897 -31.378 -4.92915 36.1216 8.23278 35.3659 7.20319 TIMING: 49875500 CPU: 77862.3, 0.00888804/step Wall: 77862.3, 0.00888804/step, 0.307378 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49875500 1887.5662 10508.4037 6913.0980 78.9404 -67891.0514 -593.3262 0.0000 0.0000 22087.7998 -27008.5695 312.1339 -49096.3693 -26833.9974 311.7115 283.0800 274.1162 309262.9685 16.6796 16.8309 LDB: ============= START OF LOAD BALANCING ============== 77866 LDB: ============== END OF LOAD BALANCING =============== 77866 LDB: =============== DONE WITH MIGRATION ================ 77866 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77866.3 LDB: Largest compute 2566 load 0.040043 is 13.4% of average load 0.298663 LDB: Average compute 0.011330 is 3.8% of average load 0.298663 LDB: TIME 77866.3 LOAD: AVG 0.298663 MAX 0.325426 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77866.3 LOAD: AVG 0.298663 MAX 0.325426 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77866.3 LOAD: AVG 0.298663 MAX 0.314142 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77866.3 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77866.3 PRESSURE: 49876000 643.847 299.536 -311.983 299.536 251.43 110.372 -311.983 110.372 163.055 GPRESSURE: 49876000 586.365 341.995 -297.846 137.125 201.068 57.4301 -251.585 302.754 297.257 PRESSAVG: 49876000 24.992 -25.1006 -27.1006 -25.1006 31.1984 25.0663 -27.1006 25.0663 -7.38718 GPRESSAVG: 49876000 25.4074 -25.9069 -28.6625 -24.3961 32.5766 24.6988 -24.2369 23.0925 -8.93865 TIMING: 49876000 CPU: 77866.7, 0.00884748/step Wall: 77866.7, 0.00884748/step, 0.304747 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49876000 1844.1189 10268.1036 6865.1343 100.9474 -67827.8544 -513.4826 0.0000 0.0000 22164.8871 -27098.1455 313.2232 -49263.0327 -26919.1968 311.5290 352.7771 361.5633 311341.1235 16.2677 16.3484 PRESSURE: 49876500 -346.708 328.747 -105.606 328.747 329.045 187.523 -105.606 187.523 471.063 GPRESSURE: 49876500 -128.13 318.152 -61.0818 325.08 326.258 -7.18264 99.6557 181.426 347.101 PRESSAVG: 49876500 64.8275 -20.0499 23.1222 -20.0499 -81.2985 67.232 23.1222 67.232 -6.5981 GPRESSAVG: 49876500 64.8989 -19.1855 20.7074 -21.6672 -84.3343 67.3647 21.2549 68.9144 -4.65944 TIMING: 49876500 CPU: 77871.1, 0.00882661/step Wall: 77871.1, 0.00882661/step, 0.302802 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49876500 1897.6763 10416.0144 6904.3411 84.5398 -67780.5136 -641.7916 0.0000 0.0000 21881.6161 -27238.1174 309.2202 -49119.7335 -27064.8163 311.0172 151.1337 181.7429 310749.2437 -7.6897 -8.0316 PRESSURE: 49877000 80.5029 -167.604 273.732 -167.604 -556.134 -242.275 273.732 -242.275 150.49 GPRESSURE: 49877000 -60.4632 -42.4835 208.021 -213.559 -379.501 -47.4444 453.958 -113.272 176.978 PRESSAVG: 49877000 18.1322 32.3057 45.7566 32.3057 -15.8371 31.048 45.7566 31.048 -23.9923 GPRESSAVG: 49877000 17.7554 30.717 44.9037 31.9358 -14.9702 31.0894 45.6146 32.1562 -23.7716 TIMING: 49877000 CPU: 77875.5, 0.00882995/step Wall: 77875.5, 0.00882995/step, 0.30169 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49877000 1860.7054 10385.0595 6933.6411 83.7732 -67621.0378 -640.6636 0.0000 0.0000 21768.8333 -27229.6890 307.6264 -48998.5222 -27067.4779 309.5747 -108.3802 -87.6619 310413.0658 -7.2324 -6.9955 LDB: ============= START OF LOAD BALANCING ============== 77880.1 LDB: ============== END OF LOAD BALANCING =============== 77880.1 LDB: =============== DONE WITH MIGRATION ================ 77880.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77880.5 LDB: Largest compute 78 load 0.038062 is 12.7% of average load 0.299669 LDB: Average compute 0.011338 is 3.8% of average load 0.299669 LDB: TIME 77880.5 LOAD: AVG 0.299669 MAX 0.322141 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77880.5 LOAD: AVG 0.299669 MAX 0.322141 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77880.5 LOAD: AVG 0.299669 MAX 0.316564 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77880.5 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77880.5 PRESSURE: 49877500 -399.471 326.634 379.411 326.634 -242.998 74.3217 379.411 74.3217 -247.829 GPRESSURE: 49877500 -300.674 298.891 213.007 401.299 -243.901 1.68015 530.458 -76.747 -256.749 PRESSAVG: 49877500 73.1401 24.9609 20.3227 24.9609 -94.3727 28.2457 20.3227 28.2457 23.0813 GPRESSAVG: 49877500 74.304 24.3746 20.933 23.4103 -97.1502 26.0725 23.3584 26.7846 23.544 TIMING: 49877500 CPU: 77880, 0.00887399/step Wall: 77880, 0.00887398/step, 0.301962 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49877500 1917.2785 10376.1855 6861.8555 96.1161 -67999.6466 -591.3004 0.0000 0.0000 21982.5224 -27356.9891 310.6461 -49339.5114 -27181.0204 310.4252 -296.7663 -267.1079 311482.6201 0.6162 0.2326 PRESSURE: 49878000 -491.954 113.995 -0.0340289 113.995 -283.853 -120.078 -0.0340289 -120.078 332.048 GPRESSURE: 49878000 -402.884 22.8665 -145.707 233.684 -124.721 -30.4993 124.502 -473.469 133.746 PRESSAVG: 49878000 -13.1947 -50.6087 21.2136 -50.6087 -50.4342 33.9564 21.2136 33.9564 6.82256 GPRESSAVG: 49878000 -14.522 -51.4494 21.1974 -49.0797 -48.1215 34.2169 21.0287 34.0875 7.11217 TIMING: 49878000 CPU: 77884.4, 0.00886865/step Wall: 77884.4, 0.00886865/step, 0.300549 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49878000 1869.3253 10335.6370 6815.5539 82.8620 -67694.2792 -701.9667 0.0000 0.0000 21810.8483 -27482.0193 308.2201 -49292.8676 -27296.2763 309.0161 -147.9198 -131.2865 310717.3005 -18.9355 -18.5105 PRESSURE: 49878500 -45.9461 576.336 -275.894 576.336 -57.2159 4.32068 -275.894 4.32068 -283.958 GPRESSURE: 49878500 -146.107 501.084 -217.366 549.379 -9.97186 64.7273 -235.01 -18.2921 -186.653 PRESSAVG: 49878500 -36.8458 20.3642 -48.4426 20.3642 54.808 -8.90717 -48.4426 -8.90717 -17.7164 GPRESSAVG: 49878500 -35.8515 23.0343 -47.693 19.489 51.9928 -10.0791 -48.5575 -8.91764 -17.5353 TIMING: 49878500 CPU: 77888.8, 0.00882991/step Wall: 77888.8, 0.0088299/step, 0.298009 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49878500 1901.6380 10387.8600 6844.9159 97.1911 -67686.0807 -740.3890 0.0000 0.0000 21690.7291 -27504.1356 306.5226 -49194.8647 -27344.9949 307.7045 -129.0400 -114.2440 310685.2462 0.0819 -0.4647 LDB: ============= START OF LOAD BALANCING ============== 77894.3 LDB: ============== END OF LOAD BALANCING =============== 77894.3 LDB: =============== DONE WITH MIGRATION ================ 77894.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77894.6 LDB: Largest compute 280 load 0.041388 is 13.8% of average load 0.298909 LDB: Average compute 0.011346 is 3.8% of average load 0.298909 LDB: TIME 77894.6 LOAD: AVG 0.298909 MAX 0.319888 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77894.6 LOAD: AVG 0.298909 MAX 0.319888 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77894.6 LOAD: AVG 0.298909 MAX 0.316745 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77894.6 LDB: =============== DONE WITH MIGRATION ================ 77894.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49879000 128.692 60.7664 -25.9312 60.7664 19.7505 -284.195 -25.9312 -284.195 -139.205 GPRESSURE: 49879000 121.056 5.41775 14.2295 -35.9694 31.2329 -344.004 37.2599 -167.246 -195.668 PRESSAVG: 49879000 -2.82351 -18.2904 29.4751 -18.2904 7.057 20.3583 29.4751 20.3583 -6.86784 GPRESSAVG: 49879000 -1.97502 -20.5386 32.3609 -17.473 8.89478 21.1742 30.0313 20.9952 -8.02239 TIMING: 49879000 CPU: 77893.2, 0.00886101/step Wall: 77893.2, 0.00886101/step, 0.297828 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49879000 1909.0398 10375.6085 6867.6141 81.8489 -67433.9268 -824.7886 0.0000 0.0000 21826.7795 -27197.8245 308.4452 -49024.6041 -27023.8300 310.0040 3.0794 -14.4598 311418.5476 -0.8781 -0.3675 PRESSURE: 49879500 -324.545 76.6883 218.508 76.6883 -157.511 -42.2417 218.508 -42.2417 -369.077 GPRESSURE: 49879500 -338.224 152.336 268.039 105.559 -140.164 -58.7295 307.36 -39.8637 -282.682 PRESSAVG: 49879500 24.9242 25.7404 53.188 25.7404 -66.4822 -33.2088 53.188 -33.2088 2.67696 GPRESSAVG: 49879500 25.2011 25.5821 53.9656 25.6173 -66.9949 -34.5345 53.6153 -33.7929 4.83616 TIMING: 49879500 CPU: 77897.6, 0.00873417/step Wall: 77897.6, 0.00873417/step, 0.292352 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49879500 1888.6657 10325.2462 6916.5703 90.7245 -67728.8934 -565.0477 0.0000 0.0000 22103.6388 -26969.0958 312.3577 -49072.7346 -26789.3115 310.6357 -283.7111 -253.6900 310617.5974 -12.9604 -12.3192 PRESSURE: 49880000 409.337 12.1709 80.6014 12.1709 -95.6625 -201.06 80.6014 -201.06 -258.622 GPRESSURE: 49880000 374.054 74.1133 111.242 110.415 -96.7524 -171.505 -128.223 -209.174 -205.101 PRESSAVG: 49880000 59.653 31.1697 -25.6202 31.1697 -62.9937 -4.09807 -25.6202 -4.09807 22.1996 GPRESSAVG: 49880000 60.3052 32.9458 -27.0208 32.7367 -62.2078 -4.39554 -26.855 -2.96661 20.334 TIMING: 49880000 CPU: 77902, 0.00874206/step Wall: 77902, 0.00874206/step, 0.291402 hours remaining, 3775.800781 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: 49880000 1851.8190 10264.9632 6871.2479 73.6337 -67652.9162 -554.6977 0.0000 0.0000 22033.4665 -27112.4836 311.3660 -49145.9501 -26935.7559 310.1675 18.3507 24.0669 311718.5979 6.2863 6.1438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49880000 WRITING COORDINATES TO DCD FILE AT STEP 49880000 WRITING COORDINATES TO RESTART FILE AT STEP 49880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49880500 -6.92301 -265.732 -178.989 -265.732 270.591 168.022 -178.989 168.022 107.196 GPRESSURE: 49880500 -6.76192 -224.793 -162.332 -323.065 280.248 351.303 -126.92 215.055 185.705 PRESSAVG: 49880500 41.6557 14.3671 7.76882 14.3671 -23.0003 -17.2555 7.76882 -17.2555 -10.2322 GPRESSAVG: 49880500 41.32 11.9165 7.99994 15.3252 -23.7796 -16.6002 6.55876 -16.3936 -9.95251 TIMING: 49880500 CPU: 77906.4, 0.00882848/step Wall: 77906.4, 0.00882849/step, 0.293057 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49880500 1905.2740 10221.2840 6816.5804 87.1196 -67705.2969 -558.6673 0.0000 0.0000 22065.6562 -27168.0500 311.8209 -49233.7062 -26989.1666 310.3196 123.6211 153.0639 312142.3665 2.8078 2.5293 LDB: ============= START OF LOAD BALANCING ============== 77908.3 LDB: ============== END OF LOAD BALANCING =============== 77908.3 LDB: =============== DONE WITH MIGRATION ================ 77908.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77908.7 LDB: Largest compute 2540 load 0.041001 is 13.7% of average load 0.299393 LDB: Average compute 0.011313 is 3.8% of average load 0.299393 LDB: TIME 77908.7 LOAD: AVG 0.299393 MAX 0.321067 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77908.7 LOAD: AVG 0.299393 MAX 0.321067 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77908.7 LOAD: AVG 0.299393 MAX 0.317149 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77908.7 LDB: =============== DONE WITH MIGRATION ================ 77908.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49881000 -296.195 -349.6 -200.38 -349.6 24.1828 -572.256 -200.38 -572.256 470.83 GPRESSURE: 49881000 -167.901 -257.909 -258.348 -306.179 93.0319 -509.059 -52.6869 -550.329 242.148 PRESSAVG: 49881000 40.7579 -41.3677 -47.9631 -41.3677 -17.7382 -38.49 -47.9631 -38.49 -12.0363 GPRESSAVG: 49881000 41.1536 -38.8655 -45.5367 -41.725 -17.8529 -38.1263 -48.7008 -38.3841 -14.1808 TIMING: 49881000 CPU: 77910.8, 0.00886982/step Wall: 77910.8, 0.00886982/step, 0.293197 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49881000 1873.7836 10456.5590 6912.8169 79.8842 -67672.2761 -673.6901 0.0000 0.0000 21811.7692 -27211.1533 308.2331 -49022.9225 -27050.7019 310.8979 66.2726 55.7596 311070.3561 3.6611 3.0400 PRESSURE: 49881500 295.86 191.528 140.275 191.528 -884.61 -25.1025 140.275 -25.1025 0.0475723 GPRESSURE: 49881500 65.9594 133.362 43.3177 165.068 -676.272 -106.904 36.1396 91.2402 30.9904 PRESSAVG: 49881500 7.07461 -106.662 -14.5226 -106.662 -56.0728 -2.25629 -14.5226 -2.25629 -28.909 GPRESSAVG: 49881500 5.90294 -104.74 -13.2641 -106.129 -56.1282 -3.67882 -14.029 -2.93414 -28.8458 TIMING: 49881500 CPU: 77915.2, 0.00880811/step Wall: 77915.2, 0.00880811/step, 0.289934 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49881500 1837.5416 10329.8063 6809.1351 83.8733 -67661.3041 -650.8322 0.0000 0.0000 21855.7774 -27396.0026 308.8550 -49251.7800 -27218.0637 309.5158 -196.2341 -193.1076 312632.6600 -25.9691 -26.3570 PRESSURE: 49882000 -232.87 127.292 -140.703 127.292 -19.9393 -45.1255 -140.703 -45.1255 -154.941 GPRESSURE: 49882000 -95.2191 28.0666 -197.623 19.941 -117.841 280.961 -118.021 -204.433 -171.551 PRESSAVG: 49882000 89.7868 -37.8785 -35.4245 -37.8785 -64.9045 5.31782 -35.4245 5.31782 -19.2731 GPRESSAVG: 49882000 89.3375 -37.5702 -35.0694 -38.0841 -66.1379 4.52885 -36.9016 5.79662 -18.5036 TIMING: 49882000 CPU: 77919.7, 0.00888142/step Wall: 77919.7, 0.00888142/step, 0.291113 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49882000 1900.4591 10262.3440 6900.3210 83.3242 -67733.5509 -589.8042 0.0000 0.0000 21865.9343 -27310.9726 308.9986 -49176.9069 -27147.6707 308.8274 -135.9166 -128.2040 311273.5859 1.8697 1.5653 LDB: ============= START OF LOAD BALANCING ============== 77922.5 LDB: ============== END OF LOAD BALANCING =============== 77922.5 LDB: =============== DONE WITH MIGRATION ================ 77922.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77922.8 LDB: Largest compute 2540 load 0.040896 is 13.6% of average load 0.300091 LDB: Average compute 0.011337 is 3.8% of average load 0.300091 LDB: TIME 77922.9 LOAD: AVG 0.300091 MAX 0.325159 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77922.9 LOAD: AVG 0.300091 MAX 0.325159 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77922.9 LOAD: AVG 0.300091 MAX 0.317892 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77922.9 LDB: =============== DONE WITH MIGRATION ================ 77922.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49882500 526.601 -237.211 -40.3024 -237.211 977.639 45.1076 -40.3024 45.1076 -51.1526 GPRESSURE: 49882500 462.797 -259.226 77.2873 -122.338 881.609 -7.78133 34.4203 -74.8614 156.546 PRESSAVG: 49882500 37.7674 -40.5781 -59.4124 -40.5781 -10.0528 -50.4011 -59.4124 -50.4011 -20.8418 GPRESSAVG: 49882500 37.1121 -39.9323 -60.2006 -38.9092 -11.8291 -49.7457 -58.6106 -51.4932 -19.461 TIMING: 49882500 CPU: 77924.1, 0.00887989/step Wall: 77924.1, 0.00887989/step, 0.28983 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49882500 1861.9023 10190.4283 6914.4529 84.0595 -67998.4947 -463.2396 0.0000 0.0000 21999.8531 -27411.0381 310.8910 -49410.8912 -27236.9415 308.5290 484.3624 500.3173 311134.3251 2.2909 1.9407 PRESSURE: 49883000 -489.083 -68.4839 330.76 -68.4839 -828.934 -90.3835 330.76 -90.3835 -378.851 GPRESSURE: 49883000 -465.163 -35.9853 357.693 194.001 -694.115 -102.874 119.638 -1.59317 -470.847 PRESSAVG: 49883000 70.9059 -9.86626 -27.1098 -9.86626 -41.8864 -41.1498 -27.1098 -41.1498 -0.471618 GPRESSAVG: 49883000 69.7679 -10.951 -25.38 -10.419 -40.4541 -39.5249 -27.2045 -40.1747 -1.06825 TIMING: 49883000 CPU: 77928.5, 0.00883174/step Wall: 77928.5, 0.00883174/step, 0.287031 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49883000 1905.0472 10389.5905 6869.4568 76.3510 -67760.4257 -720.5619 0.0000 0.0000 21754.3496 -27486.1925 307.4217 -49240.5421 -27316.6399 309.9177 -565.6227 -543.3746 312476.9162 9.5160 9.4152 PRESSURE: 49883500 65.4456 -87.2374 -79.6514 -87.2374 -167.901 186.758 -79.6514 186.758 65.2082 GPRESSURE: 49883500 39.3496 -149.165 -96.4401 14.7763 -220.232 252.841 -224.494 -83.7155 281.437 PRESSAVG: 49883500 -31.169 -64.6919 -76.5227 -64.6919 -8.31957 -18.627 -76.5227 -18.627 9.53533 GPRESSAVG: 49883500 -29.9847 -63.2143 -77.7349 -62.234 -9.03202 -19.7621 -76.4444 -16.3488 9.24002 TIMING: 49883500 CPU: 77933, 0.00887134/step Wall: 77933, 0.00887134/step, 0.287086 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49883500 1876.8468 10290.1109 6914.9383 82.7758 -67824.2144 -570.2516 0.0000 0.0000 21770.4053 -27459.3891 307.6486 -49229.7943 -27284.8288 308.5243 -12.4159 33.5185 310853.1859 -9.9844 -9.9256 LDB: ============= START OF LOAD BALANCING ============== 77936.7 LDB: ============== END OF LOAD BALANCING =============== 77936.7 LDB: =============== DONE WITH MIGRATION ================ 77936.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77937 LDB: Largest compute 2538 load 0.039857 is 13.3% of average load 0.298677 LDB: Average compute 0.011317 is 3.8% of average load 0.298677 LDB: TIME 77937 LOAD: AVG 0.298677 MAX 0.327565 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77937 LOAD: AVG 0.298677 MAX 0.327565 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77937 LOAD: AVG 0.298677 MAX 0.31611 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77937 LDB: =============== DONE WITH MIGRATION ================ 77937 Info: useSync: 1 useProxySync: 0 PRESSURE: 49884000 10.2622 -745.566 17.5842 -745.566 -606.529 265.685 17.5842 265.685 -629.3 GPRESSURE: 49884000 -72.947 -686.47 112.424 -505.386 -600.188 248.834 76.3025 334.673 -550.995 PRESSAVG: 49884000 40.387 -78.0752 -92.9407 -78.0752 -74.707 -11.7187 -92.9407 -11.7187 12.4444 GPRESSAVG: 49884000 39.5496 -79.6563 -92.3302 -78.3093 -72.3275 -10.8152 -93.7318 -10.7083 10.766 TIMING: 49884000 CPU: 77937.4, 0.00887841/step Wall: 77937.4, 0.00887841/step, 0.286082 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49884000 1849.9695 10496.3240 6834.0754 72.4408 -67888.8114 -554.4438 0.0000 0.0000 21879.4782 -27310.9672 309.1900 -49190.4454 -27147.4515 308.8869 -408.5225 -408.0435 312350.2351 -7.2919 -7.3373 PRESSURE: 49884500 54.5969 176.285 42.6681 176.285 180.536 65.0444 42.6681 65.0444 719.204 GPRESSURE: 49884500 94.5216 -89.1324 22.8941 -75.0951 226.863 152.113 43.7633 152.394 756.337 PRESSAVG: 49884500 32.5469 -66.8743 -108.931 -66.8743 -51.8428 5.12784 -108.931 5.12784 -51.3134 GPRESSAVG: 49884500 33.6855 -68.8792 -109.36 -69.0883 -50.6253 5.6592 -108.846 5.77825 -52.2155 TIMING: 49884500 CPU: 77941.8, 0.00876728/step Wall: 77941.8, 0.00876728/step, 0.281284 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49884500 1814.1523 10312.5902 6848.6797 75.9367 -67624.8962 -449.2748 0.0000 0.0000 22078.7405 -26944.0715 312.0058 -49022.8121 -26769.6825 310.1271 318.1125 359.2405 312076.7687 -23.5364 -23.0518 WRITING COORDINATES TO DCD FILE AT STEP 49885000 WRITING COORDINATES TO RESTART FILE AT STEP 49885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49885000 688.463 -236.482 -233.119 -236.482 518.145 45.6126 -233.119 45.6126 360.978 GPRESSURE: 49885000 727.43 -413.088 -124.691 -357.073 487.968 41.2985 -343.485 41.9921 462.932 PRESSAVG: 49885000 -14.9814 1.05632 -78.8105 1.05632 -44.7924 20.4838 -78.8105 20.4838 1.29163 GPRESSAVG: 49885000 -14.3556 2.23046 -78.06 2.06411 -45.0289 18.6984 -75.5104 18.7591 2.16985 TIMING: 49885000 CPU: 77946.2, 0.00887709/step Wall: 77946.2, 0.0088771/step, 0.283574 hours remaining, 3775.800781 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: 49885000 1823.7654 10346.6003 6885.5008 92.2627 -67675.0727 -581.4263 0.0000 0.0000 21848.2898 -27260.0800 308.7492 -49108.3698 -27088.0120 310.2936 522.5284 559.4433 311463.4167 -19.4941 -19.0716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49885000 LDB: ============= START OF LOAD BALANCING ============== 77950.8 LDB: ============== END OF LOAD BALANCING =============== 77950.8 LDB: =============== DONE WITH MIGRATION ================ 77950.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77951.1 LDB: Largest compute 2533 load 0.039982 is 13.4% of average load 0.299103 LDB: Average compute 0.011309 is 3.8% of average load 0.299103 LDB: TIME 77951.1 LOAD: AVG 0.299103 MAX 0.320957 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77951.1 LOAD: AVG 0.299103 MAX 0.320957 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77951.1 LOAD: AVG 0.299103 MAX 0.315997 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77951.1 LDB: =============== DONE WITH MIGRATION ================ 77951.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49885500 -567.173 -205.072 -169.315 -205.072 462.057 -87.4272 -169.315 -87.4272 72.8273 GPRESSURE: 49885500 -372.276 -348.891 -81.5475 -243.257 424.626 -221.259 -240.797 -76.4837 -21.3288 PRESSAVG: 49885500 -5.28103 -65.3898 -7.16298 -65.3898 43.3967 -37.4907 -7.16298 -37.4907 46.722 GPRESSAVG: 49885500 -8.53166 -65.0446 -6.19958 -65.0639 43.6559 -38.2236 -7.47557 -39.1129 46.1569 TIMING: 49885500 CPU: 77950.6, 0.00878612/step Wall: 77950.6, 0.00878612/step, 0.279447 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49885500 1870.1367 10318.5723 6936.4865 75.0063 -67636.3020 -640.4685 0.0000 0.0000 21970.9056 -27105.6631 310.4820 -49076.5687 -26932.7332 309.0498 -10.7630 10.3403 312795.0241 28.2792 27.0937 PRESSURE: 49886000 -51.0941 -10.9261 -10.8725 -10.9261 -187.1 239.108 -10.8725 239.108 -279.478 GPRESSURE: 49886000 -249.284 -53.7347 -21.351 -130.164 -34.5109 260.003 198.865 101.666 -158.704 PRESSAVG: 49886000 -66.3636 -28.6093 17.5571 -28.6093 21.3576 -45.1111 17.5571 -45.1111 21.0572 GPRESSAVG: 49886000 -64.3026 -29.6743 16.5351 -29.3928 20.5312 -45.3637 17.0529 -46.9151 21.2054 TIMING: 49886000 CPU: 77955, 0.00876591/step Wall: 77955, 0.00876591/step, 0.277587 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49886000 1851.7066 10352.0437 6963.6406 76.0237 -67808.1860 -540.9390 0.0000 0.0000 21794.9065 -27310.8040 307.9948 -49105.7104 -27143.6399 310.5194 -172.5573 -147.4997 311806.5602 -7.9829 -7.5220 PRESSURE: 49886500 946.056 -88.3593 -563.353 -88.3593 803.017 -18.8046 -563.353 -18.8046 -327.218 GPRESSURE: 49886500 925.205 -106.179 -595.027 302.038 809.522 -147.079 -564.051 124.468 -270.167 PRESSAVG: 49886500 26.8196 32.6304 -11.6208 32.6304 -3.77893 -51.9977 -11.6208 -51.9977 27.9895 GPRESSAVG: 49886500 27.8403 32.9021 -10.7246 32.8594 -2.90207 -50.3276 -13.1032 -50.1153 28.4134 TIMING: 49886500 CPU: 77959.4, 0.00878092/step Wall: 77959.4, 0.00878092/step, 0.276843 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49886500 1853.6075 10319.1487 6892.4079 73.2250 -67869.3329 -497.3742 0.0000 0.0000 21889.3314 -27338.9865 309.3292 -49228.3179 -27172.5811 309.4242 473.9517 488.1866 311088.5411 17.0100 17.7839 LDB: ============= START OF LOAD BALANCING ============== 77964.8 LDB: ============== END OF LOAD BALANCING =============== 77964.8 LDB: =============== DONE WITH MIGRATION ================ 77964.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77965.2 LDB: Largest compute 280 load 0.040923 is 13.7% of average load 0.298847 LDB: Average compute 0.011331 is 3.8% of average load 0.298847 LDB: TIME 77965.2 LOAD: AVG 0.298847 MAX 0.320289 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77965.2 LOAD: AVG 0.298847 MAX 0.320289 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77965.2 LOAD: AVG 0.298847 MAX 0.316511 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77965.2 LDB: =============== DONE WITH MIGRATION ================ 77965.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49887000 194.784 -244.959 62.5483 -244.959 445.105 326.893 62.5483 326.893 106.231 GPRESSURE: 49887000 357.792 -248.237 -44.0335 -300.389 396.42 359.654 104.189 218.783 111.104 PRESSAVG: 49887000 -16.1075 27.4927 -31.1849 27.4927 27.4628 31.6018 -31.1849 31.6018 1.51784 GPRESSAVG: 49887000 -16.3633 27.0023 -31.4388 25.8861 27.157 31.3466 -32.7187 33.0607 2.29131 TIMING: 49887000 CPU: 77963.8, 0.00876801/step Wall: 77963.8, 0.00876802/step, 0.275218 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49887000 1874.2562 10417.8327 6942.8697 74.1983 -67900.8129 -506.1269 0.0000 0.0000 22073.0249 -27024.7579 311.9251 -49097.7828 -26846.7853 310.1939 248.7068 288.4387 311615.9782 4.2911 4.3617 PRESSURE: 49887500 -348.745 636.047 -47.8228 636.047 -448.26 64.5362 -47.8228 64.5362 -55.0444 GPRESSURE: 49887500 -396.697 426.78 134.778 684.804 -402.328 -108.867 -131.852 77.6992 -91.1098 PRESSAVG: 49887500 -36.4436 -24.8183 24.5949 -24.8183 59.3576 1.32913 24.5949 1.32913 19.3331 GPRESSAVG: 49887500 -34.5302 -25.222 23.51 -23.2677 59.494 -0.433696 23.3767 1.74545 19.1506 TIMING: 49887500 CPU: 77968.1, 0.00873812/step Wall: 77968.1, 0.00873812/step, 0.273066 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49887500 1851.9700 10313.4056 6901.2562 74.4426 -67886.4932 -566.0336 0.0000 0.0000 21983.9490 -27327.5034 310.6663 -49311.4524 -27150.1881 310.0270 -284.0163 -296.7116 311929.6361 14.0824 14.7048 PRESSURE: 49888000 261.306 338.428 196.785 338.428 203.926 102.578 196.785 102.578 591.454 GPRESSURE: 49888000 314.851 139.483 327.69 62.6314 272.964 83.6152 415.78 -64.0728 514.107 PRESSAVG: 49888000 -31.6906 -14.8471 -23.0364 -14.8471 7.0682 -29.922 -23.0364 -29.922 -1.4714 GPRESSAVG: 49888000 -30.1626 -15.0348 -23.0971 -16.4373 7.87874 -27.3742 -23.4158 -30.1049 -1.25005 TIMING: 49888000 CPU: 77972.5, 0.00872696/step Wall: 77972.5, 0.00872696/step, 0.271506 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49888000 1849.0083 10208.3595 6915.2883 70.5414 -67761.3719 -470.3373 0.0000 0.0000 21733.3096 -27455.2021 307.1244 -49188.5117 -27290.4065 309.2016 352.2288 367.3074 311083.1543 -8.6979 -7.8446 PRESSURE: 49888500 -369.711 337.045 398.777 337.045 325.36 -123.671 398.777 -123.671 343.695 GPRESSURE: 49888500 -375.781 151.56 431.336 142.031 376.197 225.76 337.14 -309.214 425.048 PRESSAVG: 49888500 25.3197 4.57725 2.72943 4.57725 -73.7306 8.74755 2.72943 8.74755 13.6828 GPRESSAVG: 49888500 26.9361 6.17106 2.5985 5.71604 -74.4258 7.26455 3.41387 8.83702 14.6863 TIMING: 49888500 CPU: 77976.9, 0.00873595/step Wall: 77976.9, 0.00873595/step, 0.270572 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49888500 1874.2870 10333.1274 6851.6488 91.3056 -67563.3931 -638.2066 0.0000 0.0000 21864.0672 -27187.1638 308.9722 -49051.2309 -27009.5080 309.6377 99.7814 141.8214 310973.9567 -11.5760 -10.9344 LDB: ============= START OF LOAD BALANCING ============== 77978.8 LDB: ============== END OF LOAD BALANCING =============== 77978.8 LDB: =============== DONE WITH MIGRATION ================ 77978.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77979.2 LDB: Largest compute 2540 load 0.040257 is 13.4% of average load 0.300395 LDB: Average compute 0.011348 is 3.8% of average load 0.300395 LDB: TIME 77979.2 LOAD: AVG 0.300395 MAX 0.333421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77979.2 LOAD: AVG 0.300395 MAX 0.333421 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77979.2 LOAD: AVG 0.300395 MAX 0.318137 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77979.2 LDB: =============== DONE WITH MIGRATION ================ 77979.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49889000 -292.177 -18.3664 -39.1489 -18.3664 -543.773 337.779 -39.1489 337.779 -218.658 GPRESSURE: 49889000 -138.186 59.6957 -8.98386 -26.7073 -465.093 338.499 104.831 318.66 -324.033 PRESSAVG: 49889000 -67.9348 -25.3067 -20.2766 -25.3067 7.0118 22.6514 -20.2766 22.6514 -21.288 GPRESSAVG: 49889000 -70.1478 -25.1215 -17.8974 -26.3378 6.24676 21.7899 -20.6666 22.5197 -22.4175 TIMING: 49889000 CPU: 77981.3, 0.0088701/step Wall: 77981.3, 0.0088701/step, 0.273495 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49889000 1936.0273 10376.2209 6888.4342 85.8551 -67799.1003 -481.5828 0.0000 0.0000 22009.9885 -26984.1571 311.0343 -48994.1456 -26809.1053 310.3768 -351.5360 -309.1041 312699.0697 -27.4037 -28.7729 PRESSURE: 49889500 253.659 -385.901 -96.2603 -385.901 26.4714 -98.6336 -96.2603 -98.6336 145.306 GPRESSURE: 49889500 261.112 -299.481 4.54764 -294.209 -29.4896 -29.5059 16.8608 -211.969 266.183 PRESSAVG: 49889500 -21.9777 -43.9773 -46.0619 -43.9773 -20.6773 45.6975 -46.0619 45.6975 4.03984 GPRESSAVG: 49889500 -21.4238 -44.6603 -45.7583 -43.8875 -22.8272 45.877 -46.9298 42.9028 5.00976 TIMING: 49889500 CPU: 77985.7, 0.00878368/step Wall: 77985.7, 0.00878368/step, 0.26961 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49889500 1867.3670 10419.5057 6901.2801 91.1694 -67667.4996 -420.9502 0.0000 0.0000 21874.5719 -26934.5558 309.1206 -48809.1277 -26770.4314 310.7331 141.8120 165.9349 311918.9136 -12.8717 -13.0804 WRITING COORDINATES TO DCD FILE AT STEP 49890000 WRITING COORDINATES TO RESTART FILE AT STEP 49890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49890000 -179.335 -141.618 -244.866 -141.618 605.846 733.639 -244.866 733.639 759.792 GPRESSURE: 49890000 -1.58066 -115.096 -29.0515 -67.0716 378.374 555.619 -152.243 748.527 804.967 PRESSAVG: 49890000 -12.2398 -9.83184 17.9177 -9.83184 8.14217 49.9774 17.9177 49.9774 16.161 GPRESSAVG: 49890000 -11.9421 -8.18459 16.9427 -11.5118 11.1382 48.7822 16.5086 50.7725 13.4632 TIMING: 49890000 CPU: 77990.1, 0.00880192/step Wall: 77990.1, 0.00880192/step, 0.268947 hours remaining, 3775.800781 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: 49890000 1808.6139 10465.2915 6942.5338 91.3930 -67894.4257 -361.3249 0.0000 0.0000 22056.6933 -26891.2252 311.6943 -48947.9185 -26723.1628 311.2988 395.4344 393.9199 310104.9426 4.0212 4.2197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49890000 LDB: ============= START OF LOAD BALANCING ============== 77992.9 LDB: ============== END OF LOAD BALANCING =============== 77992.9 LDB: =============== DONE WITH MIGRATION ================ 77992.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 77993.3 LDB: Largest compute 2540 load 0.043751 is 14.6% of average load 0.300222 LDB: Average compute 0.011332 is 3.8% of average load 0.300222 LDB: TIME 77993.3 LOAD: AVG 0.300222 MAX 0.325949 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 77993.3 LOAD: AVG 0.300222 MAX 0.325949 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 77993.3 LOAD: AVG 0.300222 MAX 0.317823 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 77993.3 LDB: =============== DONE WITH MIGRATION ================ 77993.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49890500 -226.171 -172.239 -200.884 -172.239 142.244 336.252 -200.884 336.252 154.264 GPRESSURE: 49890500 -304.028 -52.3235 -96.2372 -77.1678 245.213 124.19 -224.294 260.494 164.926 PRESSAVG: 49890500 -25.0945 34.5703 -49.8314 34.5703 5.67151 92.591 -49.8314 92.591 -10.4438 GPRESSAVG: 49890500 -25.0801 33.0922 -50.413 34.3163 9.23849 94.0855 -49.2393 92.5892 -12.3996 TIMING: 49890500 CPU: 77994.5, 0.00885229/step Wall: 77994.5, 0.00885229/step, 0.269257 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49890500 1910.6564 10452.0264 6925.0225 74.3356 -67846.1424 -581.9520 0.0000 0.0000 21825.6649 -27240.3885 308.4295 -49066.0534 -27062.0883 311.6238 23.4455 35.3702 311385.9485 -9.9556 -9.4137 PRESSURE: 49891000 -99.638 -514.212 -503.334 -514.212 -264.937 81.9974 -503.334 81.9974 -89.4646 GPRESSURE: 49891000 -49.8103 -542.287 -546.782 -335.344 -158.679 53.1836 -481.134 180.27 -145.144 PRESSAVG: 49891000 -70.4669 -61.1159 -24.8945 -61.1159 18.8729 53.8509 -24.8945 53.8509 -5.32538 GPRESSAVG: 49891000 -70.9564 -59.8974 -24.3954 -60.5987 16.652 55.0519 -26.2335 53.1474 -5.19527 TIMING: 49891000 CPU: 77998.9, 0.00883303/step Wall: 77998.9, 0.00883303/step, 0.267445 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49891000 1912.3358 10453.1372 6880.4977 70.6399 -67589.2594 -730.9586 0.0000 0.0000 21820.5070 -27183.1004 308.3566 -49003.6074 -27015.5518 310.1070 -151.3466 -117.8777 310525.9309 -18.9731 -19.8332 PRESSURE: 49891500 492.205 126.178 219.273 126.178 770.96 292.134 219.273 292.134 589.36 GPRESSURE: 49891500 552.378 264.745 199.841 -59.3569 753.021 104.595 397.372 231.462 691.283 PRESSAVG: 49891500 5.26647 -0.960892 -21.0512 -0.960892 20.0467 65.9036 -21.0512 65.9036 17.7132 GPRESSAVG: 49891500 4.17579 -2.05237 -21.3329 -1.21295 22.246 65.0064 -20.9141 68.274 17.4473 TIMING: 49891500 CPU: 78003.3, 0.00880077/step Wall: 78003.3, 0.00880077/step, 0.265245 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49891500 1835.3041 10231.5830 6895.6299 78.2372 -67798.1671 -330.9458 0.0000 0.0000 22034.9572 -27053.4016 311.3871 -49088.3588 -26877.2052 311.3763 617.5085 665.5609 310821.4676 14.3421 14.6230 LDB: ============= START OF LOAD BALANCING ============== 78007 LDB: ============== END OF LOAD BALANCING =============== 78007 LDB: =============== DONE WITH MIGRATION ================ 78007 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78007.4 LDB: Largest compute 280 load 0.039699 is 13.2% of average load 0.300662 LDB: Average compute 0.011353 is 3.8% of average load 0.300662 LDB: TIME 78007.4 LOAD: AVG 0.300662 MAX 0.322756 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78007.4 LOAD: AVG 0.300662 MAX 0.322756 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78007.4 LOAD: AVG 0.300662 MAX 0.318686 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78007.4 LDB: =============== DONE WITH MIGRATION ================ 78007.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49892000 -92.747 206.719 228.225 206.719 77.8416 233.864 228.225 233.864 -509.587 GPRESSURE: 49892000 -118.671 226.113 213.803 177.981 63.7713 372.339 75.9847 153.243 -477.045 PRESSAVG: 49892000 33.0446 19.5641 8.97649 19.5641 -7.21127 50.2654 8.97649 50.2654 4.29044 GPRESSAVG: 49892000 31.5294 19.4705 8.61073 17.0404 -5.98354 51.7553 7.54362 49.2208 4.35895 TIMING: 49892000 CPU: 78007.8, 0.0088533/step Wall: 78007.8, 0.00885331/step, 0.265599 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49892000 1920.3023 10355.3197 6906.1669 87.7971 -67829.5529 -519.3858 0.0000 0.0000 21893.9916 -27185.3610 309.3951 -49079.3526 -27012.6724 310.7138 -174.8308 -177.3152 309911.7305 10.0412 9.9683 PRESSURE: 49892500 11.0879 118.457 -256.198 118.457 -702.118 4.83567 -256.198 4.83567 -246.827 GPRESSURE: 49892500 115.83 16.1327 -212.924 -39.833 -716.465 71.5963 -140.576 40.8219 -277.693 PRESSAVG: 49892500 -10.2491 5.04768 8.12884 5.04768 -15.2163 95.3527 8.12884 95.3527 0.998338 GPRESSAVG: 49892500 -9.09489 6.23804 8.41337 7.19143 -14.5681 96.1304 7.15577 97.3325 -0.421497 TIMING: 49892500 CPU: 78012.2, 0.00882209/step Wall: 78012.2, 0.00882209/step, 0.263437 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49892500 1847.3607 10383.2684 6874.5722 98.9261 -67502.8758 -666.0626 0.0000 0.0000 21913.3748 -27051.4361 309.6690 -48964.8109 -26890.8321 311.1764 -312.6191 -292.7759 310901.0405 -8.1557 -8.0282 PRESSURE: 49893000 208.454 -138.461 -97.6226 -138.461 68.6223 -330.403 -97.6226 -330.403 -610.211 GPRESSURE: 49893000 220.733 -159.64 44.8019 24.5074 189.564 -290.417 60.4064 -63.8511 -645.031 PRESSAVG: 49893000 -9.09664 30.8519 -21.8468 30.8519 -43.5077 -27.3049 -21.8468 -27.3049 14.7553 GPRESSAVG: 49893000 -8.29915 30.0117 -19.8179 31.5397 -42.9111 -27.8067 -20.3739 -25.8942 13.0291 TIMING: 49893000 CPU: 78016.6, 0.00878425/step Wall: 78016.6, 0.00878425/step, 0.261087 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49893000 1889.0984 10345.7859 6900.2603 80.2467 -67893.8526 -470.0963 0.0000 0.0000 21866.1124 -27282.4452 309.0011 -49148.5576 -27111.3493 309.7770 -111.0450 -78.2446 311171.1072 -12.6163 -12.7271 LDB: ============= START OF LOAD BALANCING ============== 78021.2 LDB: ============== END OF LOAD BALANCING =============== 78021.2 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78021.2 LDB: ============= START OF LOAD BALANCING ============== 78021.5 LDB: Largest compute 2530 load 0.039303 is 13.1% of average load 0.299380 LDB: Average compute 0.011323 is 3.8% of average load 0.299380 LDB: TIME 78021.5 LOAD: AVG 0.29938 MAX 0.324531 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78021.5 LOAD: AVG 0.29938 MAX 0.324531 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78021.5 LOAD: AVG 0.29938 MAX 0.316711 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78021.5 LDB: =============== DONE WITH MIGRATION ================ 78021.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49893500 189.19 -90.6459 380.63 -90.6459 289.263 294.346 380.63 294.346 690.038 GPRESSURE: 49893500 234.012 -145.783 217.438 93.034 288.246 343.34 318.553 243.459 720.195 PRESSAVG: 49893500 -1.36357 -27.8613 -61.7383 -27.8613 11.221 -22.8415 -61.7383 -22.8415 -3.10561 GPRESSAVG: 49893500 -0.794009 -28.717 -63.6735 -30.5363 12.3841 -24.1325 -59.5355 -25.5814 -2.35724 TIMING: 49893500 CPU: 78021, 0.00888648/step Wall: 78021, 0.00888648/step, 0.262892 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49893500 1814.9303 10295.0885 6891.5938 65.2881 -67689.9728 -640.2541 0.0000 0.0000 21994.3705 -27268.9557 310.8136 -49263.3262 -27104.6497 309.6602 389.4968 414.1509 311006.0588 2.2506 3.0776 PRESSURE: 49894000 28.1546 -288.594 268.419 -288.594 366.701 -72.0379 268.419 -72.0379 463.273 GPRESSURE: 49894000 89.3358 -479.804 264.914 -366.463 406.508 -22.0026 199.48 12.7291 483.695 PRESSAVG: 49894000 -42.1874 -109.372 -71.5864 -109.372 -18.7561 32.1439 -71.5864 32.1439 19.8301 GPRESSAVG: 49894000 -43.9158 -110.804 -72.2065 -108.779 -16.1414 30.5927 -72.7391 32.4063 19.9736 TIMING: 49894000 CPU: 78025.5, 0.00893195/step Wall: 78025.5, 0.00893195/step, 0.262996 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49894000 1853.2736 10380.0562 6910.0873 87.7787 -67841.7595 -530.1362 0.0000 0.0000 22089.1303 -27051.5696 312.1527 -49140.6999 -26877.6975 309.7012 286.0430 326.5131 310637.1612 -13.7044 -13.3612 PRESSURE: 49894500 -92.8272 -309.156 -141.724 -309.156 221.817 -59.1469 -141.724 -59.1469 -219.987 GPRESSURE: 49894500 41.3156 -328.916 -133.186 -296.067 124.316 -51.9275 -159.985 -92.9404 -129.746 PRESSAVG: 49894500 7.45686 -31.0434 -33.6783 -31.0434 -54.8314 37.5772 -33.6783 37.5772 -17.4209 GPRESSAVG: 49894500 6.93434 -30.4366 -33.2937 -28.7575 -54.0287 39.137 -34.7178 36.9359 -17.0473 TIMING: 49894500 CPU: 78029.9, 0.00893976/step Wall: 78029.9, 0.00893976/step, 0.261985 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49894500 1917.0754 10345.7140 6895.5731 89.0693 -67400.5553 -836.5624 0.0000 0.0000 21886.0940 -27103.5919 309.2834 -48989.6859 -26931.2087 309.9866 -30.3324 11.9618 311051.0128 -21.5985 -21.3805 LDB: ============= START OF LOAD BALANCING ============== 78035.5 LDB: ============== END OF LOAD BALANCING =============== 78035.5 LDB: =============== DONE WITH MIGRATION ================ 78035.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78035.8 LDB: Largest compute 2540 load 0.040165 is 13.4% of average load 0.300713 LDB: Average compute 0.011379 is 3.8% of average load 0.300713 LDB: TIME 78035.8 LOAD: AVG 0.300713 MAX 0.330844 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78035.8 LOAD: AVG 0.300713 MAX 0.330844 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78035.8 LOAD: AVG 0.300713 MAX 0.317509 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78035.8 LDB: =============== DONE WITH MIGRATION ================ 78035.8 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49895000 WRITING COORDINATES TO RESTART FILE AT STEP 49895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49895000 42.7985 134.938 -287.997 134.938 -229.418 74.0184 -287.997 74.0184 35.8682 GPRESSURE: 49895000 27.6704 171.633 -295.494 151.423 -131.013 107.54 -112.554 64.7356 15.6442 PRESSAVG: 49895000 27.7637 -76.653 -48.7041 -76.653 34.8555 20.3547 -48.7041 20.3547 1.79764 GPRESSAVG: 49895000 27.9718 -75.9868 -47.2565 -75.7703 34.44 22.9488 -46.3151 22.3699 2.85742 TIMING: 49895000 CPU: 78034.4, 0.0089916/step Wall: 78034.4, 0.0089916/step, 0.262255 hours remaining, 3775.800781 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: 49895000 1883.5065 10404.7376 6898.3580 70.4835 -67460.6230 -881.2354 0.0000 0.0000 21838.0542 -27246.7186 308.6046 -49084.7728 -27072.6779 310.2087 -50.2505 -29.2330 310699.6562 21.4723 21.7564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49895000 PRESSURE: 49895500 72.9352 397.846 66.5883 397.846 86.0298 -383.461 66.5883 -383.461 17.1194 GPRESSURE: 49895500 121.032 184.736 67.2719 419.534 104.555 -348.406 103.845 -247.669 -12.2224 PRESSAVG: 49895500 1.23214 -12.241 -24.1222 -12.241 17.2171 19.5837 -24.1222 19.5837 -15.8718 GPRESSAVG: 49895500 0.362969 -12.44 -25.5062 -14.9492 17.1017 18.3322 -24.2798 18.4165 -16.8644 TIMING: 49895500 CPU: 78038.9, 0.00885148/step Wall: 78038.9, 0.00885148/step, 0.256939 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49895500 1857.0029 10348.6333 6860.7673 74.7147 -68174.5702 -457.7717 0.0000 0.0000 22129.2304 -27361.9933 312.7193 -49491.2237 -27180.9328 310.3427 58.6948 71.1218 310368.7840 0.8591 0.2001 PRESSURE: 49896000 417.147 143.188 200.217 143.188 -10.8761 153.24 200.217 153.24 111.128 GPRESSURE: 49896000 475.304 102.298 215.329 279.311 203.977 224.034 294.331 138.322 -79.4818 PRESSAVG: 49896000 18.7431 40.5952 -47.4921 40.5952 27.8655 18.8325 -47.4921 18.8325 32.0453 GPRESSAVG: 49896000 19.8213 40.2839 -48.0495 42.5244 28.1028 18.7021 -46.5595 19.5978 30.2641 TIMING: 49896000 CPU: 78043.3, 0.00884419/step Wall: 78043.3, 0.00884419/step, 0.255499 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49896000 1916.0654 10378.3429 6846.9665 86.2944 -67834.5995 -510.4998 0.0000 0.0000 21799.8973 -27317.5329 308.0654 -49117.4302 -27157.7986 310.1641 172.4662 199.9333 310047.5103 26.2180 26.0627 PRESSURE: 49896500 -28.9153 523.17 -28.8577 523.17 110.651 58.1257 -28.8577 58.1257 -260.538 GPRESSURE: 49896500 16.2159 311.636 -55.5905 312.604 118.216 179.498 -43.9828 -71.9441 -264.243 PRESSAVG: 49896500 81.5172 97.0437 -45.0742 97.0437 -80.9918 45.5883 -45.0742 45.5883 -27.5143 GPRESSAVG: 49896500 81.5162 95.6346 -43.7537 97.1056 -82.3678 45.9294 -45.0985 45.3724 -27.3298 TIMING: 49896500 CPU: 78047.7, 0.00889992/step Wall: 78047.7, 0.00889992/step, 0.255873 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49896500 1867.3252 10333.9308 6873.8170 71.7864 -68021.2293 -560.5349 0.0000 0.0000 21759.4888 -27675.4160 307.4943 -49434.9048 -27506.5534 308.7149 -59.6006 -43.2701 310663.6097 -8.9963 -9.3938 LDB: ============= START OF LOAD BALANCING ============== 78049.7 LDB: ============== END OF LOAD BALANCING =============== 78049.7 LDB: =============== DONE WITH MIGRATION ================ 78049.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78050 LDB: Largest compute 2557 load 0.040689 is 13.5% of average load 0.300388 LDB: Average compute 0.011374 is 3.8% of average load 0.300388 LDB: TIME 78050 LOAD: AVG 0.300388 MAX 0.323579 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78050.1 LOAD: AVG 0.300388 MAX 0.323579 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78050.1 LOAD: AVG 0.300388 MAX 0.318248 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78050.1 LDB: =============== DONE WITH MIGRATION ================ 78050.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49897000 184.471 135.71 -458.359 135.71 12.8538 115.75 -458.359 115.75 -175.404 GPRESSURE: 49897000 323.813 302.185 -349.361 74.3559 -106.116 100.241 -339.749 -94.8825 -121.221 PRESSAVG: 49897000 -48.3304 -5.3884 -64.3821 -5.3884 28.0768 31.14 -64.3821 31.14 3.92116 GPRESSAVG: 49897000 -48.46 -4.62861 -65.1523 -5.19558 29.2624 30.6988 -63.9014 32.0974 5.28153 TIMING: 49897000 CPU: 78052.2, 0.00887637/step Wall: 78052.2, 0.00887637/step, 0.253963 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49897000 1830.2937 10329.1269 6897.1153 80.3254 -67764.0233 -595.3584 0.0000 0.0000 21852.7343 -27369.7861 308.8120 -49222.5204 -27195.4727 309.0737 7.3069 32.1586 310202.7821 -5.4441 -4.6387 PRESSURE: 49897500 698.647 -57.8889 332.146 -57.8889 -172.341 -230.885 332.146 -230.885 1005.69 GPRESSURE: 49897500 644.982 -112.003 315.975 -58.1862 72.2749 -221.139 192.651 -115.158 866.497 PRESSAVG: 49897500 10.3999 -30.4666 -7.57321 -30.4666 -35.5391 2.89632 -7.57321 2.89632 14.4208 GPRESSAVG: 49897500 9.81851 -30.299 -5.81815 -31.8162 -34.2331 3.10742 -5.31688 2.59809 13.8713 TIMING: 49897500 CPU: 78056.6, 0.00883213/step Wall: 78056.6, 0.00883213/step, 0.25147 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49897500 1808.8062 10294.8851 6869.7548 88.4129 -67777.5656 -522.0899 0.0000 0.0000 21760.1236 -27477.6728 307.5033 -49237.7964 -27305.6873 308.8696 510.6667 527.9179 310574.8575 -3.5728 -3.5144 PRESSURE: 49898000 -183.727 -40.341 55.9273 -40.341 -241.895 109.994 55.9273 109.994 -222.607 GPRESSURE: 49898000 -186.629 70.5118 -7.53018 -124.793 -191.759 15.922 98.242 191.206 -246.26 PRESSAVG: 49898000 -25.6799 61.821 32.0133 61.821 8.34745 38.3871 32.0133 38.3871 -7.01436 GPRESSAVG: 49898000 -25.1555 64.2841 29.9578 59.4127 10.0336 35.9209 34.4306 38.0612 -4.33473 TIMING: 49898000 CPU: 78061, 0.00877775/step Wall: 78061, 0.00877775/step, 0.248703 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49898000 1794.8600 10293.7680 6934.9721 79.9821 -67327.7337 -926.4985 0.0000 0.0000 21829.7671 -27320.8829 308.4875 -49150.6500 -27142.8800 308.7328 -216.0763 -208.2160 311411.0198 -8.1156 -6.4855 LDB: ============= START OF LOAD BALANCING ============== 78063.8 LDB: ============== END OF LOAD BALANCING =============== 78063.8 LDB: =============== DONE WITH MIGRATION ================ 78063.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78064.2 LDB: Largest compute 112 load 0.041811 is 13.9% of average load 0.300906 LDB: Average compute 0.011378 is 3.8% of average load 0.300906 LDB: TIME 78064.2 LOAD: AVG 0.300906 MAX 0.320504 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78064.2 LOAD: AVG 0.300906 MAX 0.320504 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78064.2 LOAD: AVG 0.300906 MAX 0.318939 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78064.2 LDB: =============== DONE WITH MIGRATION ================ 78064.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49898500 105.272 -13.3422 414.577 -13.3422 -793.907 160.635 414.577 160.635 -230.055 GPRESSURE: 49898500 14.477 238.311 240.133 67.5969 -732.63 36.4478 522.591 -24.9196 -165.146 PRESSAVG: 49898500 -32.9322 90.2034 -55.0498 90.2034 -4.89385 36.062 -55.0498 36.062 13.9489 GPRESSAVG: 49898500 -33.8397 90.8536 -54.6413 88.4935 -3.50773 34.9965 -55.3754 34.5639 13.7675 TIMING: 49898500 CPU: 78065.4, 0.008818/step Wall: 78065.4, 0.008818/step, 0.248619 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49898500 1874.0968 10285.6000 6871.3894 65.4548 -67767.0724 -509.1165 0.0000 0.0000 22119.7122 -27059.9356 312.5848 -49179.6478 -26903.1474 309.8040 -306.2302 -294.4331 310828.9836 -7.9591 -7.8600 PRESSURE: 49899000 -153.49 -149.875 152.308 -149.875 178.927 152.118 152.308 152.118 -271.69 GPRESSURE: 49899000 55.881 -146.547 152.661 -192.189 157.05 82.4539 199.243 312.977 -393.907 PRESSAVG: 49899000 4.96931 36.6497 13.5919 36.6497 11.0946 67.3904 13.5919 67.3904 7.21082 GPRESSAVG: 49899000 5.16107 34.7219 13.9935 38.2086 10.1612 69.3312 11.8644 67.5527 6.99362 TIMING: 49899000 CPU: 78069.8, 0.00876791/step Wall: 78069.8, 0.00876791/step, 0.245989 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49899000 1911.0008 10421.6235 6891.6659 89.9435 -67695.7587 -706.8350 0.0000 0.0000 21981.4052 -27106.9547 310.6303 -49088.3599 -26946.6826 309.4507 -82.0844 -60.3253 310647.5198 7.7582 7.4386 PRESSURE: 49899500 -750.069 357.957 -216.419 357.957 -247.771 554.497 -216.419 554.497 -345.891 GPRESSURE: 49899500 -650.083 380.803 -338.5 223.227 -284.13 601.02 -351.352 367.777 -329.687 PRESSAVG: 49899500 10.5323 -18.5452 -18.8874 -18.5452 -52.8104 -17.7449 -18.8874 -17.7449 1.05244 GPRESSAVG: 49899500 10.9359 -18.3442 -17.2663 -18.1576 -52.583 -18.2771 -22.7359 -18.3917 0.399615 TIMING: 49899500 CPU: 78074.2, 0.00878262/step Wall: 78074.2, 0.00878262/step, 0.245182 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49899500 1863.5972 10364.3767 6929.3701 75.0444 -67876.8018 -611.3284 0.0000 0.0000 22083.9967 -27171.7450 312.0801 -49255.7417 -27004.9995 310.4166 -447.9103 -421.2999 311890.3257 -13.7419 -13.7492 LDB: ============= START OF LOAD BALANCING ============== 78077.9 LDB: ============== END OF LOAD BALANCING =============== 78077.9 LDB: =============== DONE WITH MIGRATION ================ 78077.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78078.2 LDB: Largest compute 280 load 0.045201 is 15.1% of average load 0.300145 LDB: Average compute 0.011366 is 3.8% of average load 0.300145 LDB: TIME 78078.2 LOAD: AVG 0.300145 MAX 0.327808 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78078.2 LOAD: AVG 0.300145 MAX 0.327808 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78078.2 LOAD: AVG 0.300145 MAX 0.318002 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78078.2 LDB: =============== DONE WITH MIGRATION ================ 78078.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49900000 274.38 -276.679 442.833 -276.679 -432.419 -90.2483 442.833 -90.2483 108.803 GPRESSURE: 49900000 233.202 -122.515 218.595 -412.168 -315.931 -14.2255 163.106 88.3898 2.00275 PRESSAVG: 49900000 7.00485 -12.3916 52.3953 -12.3916 -16.2196 -29.9627 52.3953 -29.9627 27.8548 GPRESSAVG: 49900000 7.59908 -12.5656 51.9569 -12.6063 -14.6995 -29.2542 54.4768 -28.7073 28.3466 TIMING: 49900000 CPU: 78078.6, 0.00882041/step Wall: 78078.6, 0.00882041/step, 0.245011 hours remaining, 3775.800781 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: 49900000 1854.7965 10329.5620 6888.7095 92.4204 -67501.4001 -718.3382 0.0000 0.0000 21757.3467 -27296.9033 307.4641 -49054.2500 -27130.2038 309.8659 -16.4120 -26.9088 310811.6877 6.2133 7.0821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49900000 WRITING COORDINATES TO DCD FILE AT STEP 49900000 WRITING COORDINATES TO RESTART FILE AT STEP 49900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49900500 -108.146 3.16673 -47.3586 3.16673 -161.141 223.937 -47.3586 223.937 -424.259 GPRESSURE: 49900500 -162.591 23.0268 -12.505 6.36962 -88.7786 321.57 52.0776 286.955 -366.445 PRESSAVG: 49900500 12.7964 17.0248 18.7752 17.0248 41.7631 -12.7108 18.7752 -12.7108 2.97742 GPRESSAVG: 49900500 11.2174 18.2775 20.8426 16.1182 43.8338 -12.6479 17.1927 -12.7408 3.48097 TIMING: 49900500 CPU: 78083, 0.00880486/step Wall: 78083, 0.00880486/step, 0.243357 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49900500 1827.8317 10375.7419 6856.7026 74.8272 -67682.3327 -671.6370 0.0000 0.0000 21830.7273 -27388.1390 308.5010 -49218.8663 -27221.7505 310.0337 -231.1819 -205.9382 311187.4287 19.1790 19.5107 PRESSURE: 49901000 779.292 240.272 544.814 240.272 458.633 -215.72 544.814 -215.72 -141.73 GPRESSURE: 49901000 764.448 254.341 502.617 133.487 348.788 -275.595 419.065 -225.379 -23.9944 PRESSAVG: 49901000 84.5602 35.7571 40.2147 35.7571 -45.9566 -2.29573 40.2147 -2.29573 8.95537 GPRESSAVG: 49901000 84.3052 35.6875 40.9597 37.0956 -47.5557 -1.94653 41.6547 -2.98734 10.3897 TIMING: 49901000 CPU: 78087.4, 0.00882457/step Wall: 78087.4, 0.00882457/step, 0.242676 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49901000 1826.1102 10365.1746 6933.5831 77.7371 -67860.2952 -503.1208 0.0000 0.0000 21933.3043 -27227.5067 309.9506 -49160.8110 -27056.3279 310.2793 365.3984 363.0805 310908.4661 15.8530 15.7130 LDB: ============= START OF LOAD BALANCING ============== 78092 LDB: ============== END OF LOAD BALANCING =============== 78092 LDB: =============== DONE WITH MIGRATION ================ 78092 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78092.3 LDB: Largest compute 280 load 0.043291 is 14.5% of average load 0.299032 LDB: Average compute 0.011343 is 3.8% of average load 0.299032 LDB: TIME 78092.3 LOAD: AVG 0.299032 MAX 0.320643 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78092.3 LOAD: AVG 0.299032 MAX 0.320643 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78092.3 LOAD: AVG 0.299032 MAX 0.316569 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78092.3 LDB: =============== DONE WITH MIGRATION ================ 78092.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49901500 -306.584 87.3541 70.4037 87.3541 -262.242 -196.123 70.4037 -196.123 190.073 GPRESSURE: 49901500 -389.341 72.636 108.903 220.335 -84.8934 -229.315 50.7905 -211.662 117.028 PRESSAVG: 49901500 51.6938 7.58994 11.1046 7.58994 -41.257 3.16567 11.1046 3.16567 23.9364 GPRESSAVG: 49901500 51.5156 6.88395 11.088 9.62303 -39.9746 3.2279 10.6738 2.93502 23.5368 TIMING: 49901500 CPU: 78091.8, 0.00884536/step Wall: 78091.8, 0.00884536/step, 0.242019 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49901500 1884.0578 10204.2264 6907.0822 71.2390 -67803.8881 -516.9210 0.0000 0.0000 21890.3273 -27363.8764 309.3433 -49254.2037 -27186.0691 309.8806 -126.2513 -119.0687 311916.9064 11.4577 11.6926 PRESSURE: 49902000 225.113 -81.9885 -191.786 -81.9885 -135.125 -149.689 -191.786 -149.689 51.1103 GPRESSURE: 49902000 210.381 99.3615 -420.785 -134.782 -200.582 -167.856 -21.429 -29.6842 258.997 PRESSAVG: 49902000 -18.0215 32.0625 -10.1861 32.0625 33.3503 32.7911 -10.1861 32.7911 4.76946 GPRESSAVG: 49902000 -18.6173 32.6066 -8.70269 30.1057 33.5889 30.29 -9.23927 33.3555 4.61931 TIMING: 49902000 CPU: 78096.2, 0.00878187/step Wall: 78096.2, 0.00878187/step, 0.239062 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49902000 1940.1175 10252.6557 6848.2394 88.5236 -67605.8601 -708.7416 0.0000 0.0000 21965.8419 -27219.2235 310.4104 -49185.0654 -27046.1732 309.4892 47.0327 89.5988 311463.0229 6.6994 6.5303 PRESSURE: 49902500 -126.016 214.892 317.084 214.892 225.451 -45.4829 317.084 -45.4829 554.369 GPRESSURE: 49902500 -36.7827 57.2993 270.632 226.838 187.608 -193.287 414.164 2.21046 498.064 PRESSAVG: 49902500 69.9859 47.1189 -40.9828 47.1189 -38.3644 29.9848 -40.9828 29.9848 49.2592 GPRESSAVG: 49902500 71.2922 46.511 -40.5544 47.7256 -39.275 31.1909 -40.7946 29.4677 48.8547 TIMING: 49902500 CPU: 78100.7, 0.00888688/step Wall: 78100.7, 0.00888688/step, 0.240686 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49902500 1908.0240 10378.1473 6907.5657 93.7350 -68079.0899 -434.8697 0.0000 0.0000 21842.7447 -27383.7428 308.6709 -49226.4875 -27213.4925 309.1172 217.9346 216.2964 309888.1592 26.9602 26.9573 LDB: ============= START OF LOAD BALANCING ============== 78106.2 LDB: ============== END OF LOAD BALANCING =============== 78106.2 LDB: =============== DONE WITH MIGRATION ================ 78106.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78106.5 LDB: Largest compute 280 load 0.042065 is 14.0% of average load 0.299690 LDB: Average compute 0.011331 is 3.8% of average load 0.299690 LDB: TIME 78106.5 LOAD: AVG 0.29969 MAX 0.325424 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78106.5 LOAD: AVG 0.29969 MAX 0.325424 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78106.5 LOAD: AVG 0.29969 MAX 0.316793 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78106.5 LDB: =============== DONE WITH MIGRATION ================ 78106.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49903000 -355.557 -31.4023 -263.026 -31.4023 -272.206 391.729 -263.026 391.729 23.4056 GPRESSURE: 49903000 -384.014 -215.958 -209.33 291.407 -169.74 391.402 -181.706 421.011 -1.56757 PRESSAVG: 49903000 11.1524 65.1889 -8.72833 65.1889 -38.5052 67.7677 -8.72833 67.7677 -31.2715 GPRESSAVG: 49903000 12.0721 65.5237 -9.94197 66.2183 -39.6463 66.5866 -9.95539 66.6855 -30.6247 TIMING: 49903000 CPU: 78105.1, 0.00894645/step Wall: 78105.1, 0.00894645/step, 0.241057 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49903000 1878.4877 10337.0718 6867.7345 80.9831 -67722.8900 -571.2617 0.0000 0.0000 22010.8330 -27119.0415 311.0462 -49129.8746 -26941.5399 310.1294 -201.4524 -185.1070 311954.4898 -19.5414 -19.3996 PRESSURE: 49903500 279.331 395.412 -87.7919 395.412 559.937 66.3113 -87.7919 66.3113 -332.98 GPRESSURE: 49903500 229.304 162.865 -118.155 106.354 486.039 58.3009 68.5567 -2.87564 -142.031 PRESSAVG: 49903500 10.9892 29.6578 15.7152 29.6578 3.69719 44.5618 15.7152 44.5618 3.14414 GPRESSAVG: 49903500 10.6662 26.0167 15.1867 28.4013 5.19441 46.5274 17.3262 44.6933 1.48225 TIMING: 49903500 CPU: 78109.5, 0.00880846/step Wall: 78109.5, 0.00880847/step, 0.236116 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49903500 1858.9142 10449.2599 6938.1615 76.6936 -67715.3422 -718.1536 0.0000 0.0000 22038.4183 -27072.0482 311.4360 -49110.4665 -26900.7335 310.7612 168.7625 191.1039 311430.3862 5.9435 5.7810 PRESSURE: 49904000 243.239 -50.5247 -137.304 -50.5247 149.103 -39.7737 -137.304 -39.7737 216.481 GPRESSURE: 49904000 231.728 -182.111 -149.719 -157.652 232.256 -117.95 -47.4688 -71.5866 148.962 PRESSAVG: 49904000 -14.1867 -25.0415 19.9459 -25.0415 24.4092 -23.1996 19.9459 -23.1996 25.7917 GPRESSAVG: 49904000 -13.9909 -22.7325 21.4971 -25.7886 25.0045 -25.4162 19.2041 -22.4507 27.6168 TIMING: 49904000 CPU: 78113.9, 0.00884324/step Wall: 78113.9, 0.00884324/step, 0.23582 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49904000 1922.8551 10356.0702 6909.2597 74.7599 -67893.3331 -412.7844 0.0000 0.0000 21939.0065 -27104.1662 310.0312 -49043.1727 -26936.9799 311.6955 202.9407 204.3150 310658.5160 12.0048 12.8768 PRESSURE: 49904500 -50.347 -205.364 92.1865 -205.364 149.352 -163.403 92.1865 -163.403 -5.84451 GPRESSURE: 49904500 71.5958 -214.212 -24.0334 -217.483 77.9531 -71.0369 15.0449 -181.051 20.5919 PRESSAVG: 49904500 29.2265 -11.6535 21.6042 -11.6535 -34.4206 17.8546 21.6042 17.8546 -12.478 GPRESSAVG: 49904500 28.609 -13.3876 23.1156 -11.883 -35.4988 19.3734 21.4281 17.8797 -12.6609 TIMING: 49904500 CPU: 78118.4, 0.00881875/step Wall: 78118.4, 0.00881875/step, 0.233942 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49904500 1856.8847 10455.1152 6926.6915 84.6880 -67844.9057 -569.0463 0.0000 0.0000 21962.4557 -27128.1170 310.3626 -49090.5727 -26957.5124 311.0009 31.0536 56.7136 310704.2793 -5.8907 -6.5169 LDB: ============= START OF LOAD BALANCING ============== 78120.3 LDB: ============== END OF LOAD BALANCING =============== 78120.3 LDB: =============== DONE WITH MIGRATION ================ 78120.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78120.7 LDB: Largest compute 2540 load 0.042754 is 14.3% of average load 0.299900 LDB: Average compute 0.011363 is 3.8% of average load 0.299900 LDB: TIME 78120.7 LOAD: AVG 0.2999 MAX 0.321455 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78120.7 LOAD: AVG 0.2999 MAX 0.321455 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78120.7 LOAD: AVG 0.2999 MAX 0.317445 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78120.7 LDB: =============== DONE WITH MIGRATION ================ 78120.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49905000 WRITING COORDINATES TO RESTART FILE AT STEP 49905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49905000 -675.662 -154.045 -273.678 -154.045 -414.516 6.21351 -273.678 6.21351 211.419 GPRESSURE: 49905000 -483.665 -76.1487 -208.09 -226.427 -400.197 29.3054 65.5481 -148.827 98.0764 PRESSAVG: 49905000 53.5549 -0.0110396 -2.62396 -0.0110396 -26.2945 -9.84947 -2.62396 -9.84947 -6.9839 GPRESSAVG: 49905000 53.9893 1.62906 -4.04961 -0.476246 -25.7574 -10.1107 -2.4349 -10.5535 -7.11639 TIMING: 49905000 CPU: 78122.8, 0.00887585/step Wall: 78122.8, 0.00887585/step, 0.234224 hours remaining, 3775.800781 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: 49905000 1905.0614 10287.4174 6834.2551 93.0260 -67589.2062 -552.1315 0.0000 0.0000 22113.7530 -26907.8249 312.5006 -49021.5779 -26728.5999 312.0822 -292.9195 -261.9284 312111.7519 6.7588 7.0385 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49905000 PRESSURE: 49905500 -238.101 32.6982 -80.7838 32.6982 479.988 -233.158 -80.7838 -233.158 -582.406 GPRESSURE: 49905500 -198.948 93.1395 0.825785 -86.7866 395.762 -142.544 -154.391 -126.192 -476.01 PRESSAVG: 49905500 20.1884 66.9777 -23.7735 66.9777 -8.66011 43.1148 -23.7735 43.1148 1.61391 GPRESSAVG: 49905500 22.4872 67.3048 -21.1342 68.1867 -9.25417 41.7891 -25.1408 42.1332 1.3796 TIMING: 49905500 CPU: 78127.2, 0.0087978/step Wall: 78127.2, 0.0087978/step, 0.230942 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49905500 1846.4926 10337.8822 6871.7494 90.8076 -67649.0922 -676.8148 0.0000 0.0000 22020.2749 -27158.7003 311.1796 -49178.9752 -26979.3857 311.1393 -113.5065 -93.0655 312452.4758 4.3807 4.8709 PRESSURE: 49906000 177.805 -117.132 60.9006 -117.132 82.2152 -207.088 60.9006 -207.088 129.717 GPRESSURE: 49906000 244.754 60.1542 -52.7862 -183.804 76.2973 -96.5345 36.6137 -245.983 171.413 PRESSAVG: 49906000 -96.7473 -23.3224 -32.0703 -23.3224 81.7159 47.3715 -32.0703 47.3715 4.36937 GPRESSAVG: 49906000 -97.5747 -22.1398 -33.2928 -23.3219 80.7535 47.0774 -30.2678 47.825 4.7174 TIMING: 49906000 CPU: 78131.6, 0.00872336/step Wall: 78131.6, 0.00872336/step, 0.227777 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49906000 1857.9306 10441.5625 6905.8622 79.3718 -67710.0767 -470.8422 0.0000 0.0000 21968.3617 -26927.8302 310.4460 -48896.1919 -26767.0542 310.3926 129.9123 164.1549 310607.6413 -3.5540 -4.0346 LDB: ============= START OF LOAD BALANCING ============== 78134.4 LDB: ============== END OF LOAD BALANCING =============== 78134.4 LDB: =============== DONE WITH MIGRATION ================ 78134.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78134.7 LDB: Largest compute 2540 load 0.040900 is 13.6% of average load 0.300168 LDB: Average compute 0.011374 is 3.8% of average load 0.300168 LDB: TIME 78134.7 LOAD: AVG 0.300168 MAX 0.324103 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78134.7 LOAD: AVG 0.300168 MAX 0.324103 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78134.7 LOAD: AVG 0.300168 MAX 0.317838 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78134.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78134.7 PRESSURE: 49906500 510.97 -58.5397 375.134 -58.5397 734.416 74.388 375.134 74.388 -257.133 GPRESSURE: 49906500 519.949 -90.1657 323.976 45.4801 625.822 86.5303 190.818 162.075 -184.739 PRESSAVG: 49906500 39.7726 -5.88097 54.3903 -5.88097 -29.1135 -13.6174 54.3903 -13.6174 -24.856 GPRESSAVG: 49906500 38.302 -7.55565 53.7029 -7.24338 -28.7508 -15.222 54.5545 -14.6411 -25.4821 TIMING: 49906500 CPU: 78136, 0.00879152/step Wall: 78136, 0.00879152/step, 0.228335 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49906500 1881.6081 10473.2520 6922.2053 83.5059 -67731.6339 -550.0390 0.0000 0.0000 22034.9497 -26886.1519 311.3870 -48921.1016 -26703.8898 311.2620 329.4175 320.3438 310524.5157 -4.7323 -5.3103 PRESSURE: 49907000 217.449 51.2142 48.3995 51.2142 212.019 -425.709 48.3995 -425.709 641.541 GPRESSURE: 49907000 80.5549 -37.6029 151.737 -82.7864 234.915 -406.287 -12.3529 -438.994 774.093 PRESSAVG: 49907000 -20.4483 36.3612 -20.6255 36.3612 -3.05792 46.7895 -20.6255 46.7895 -4.34936 GPRESSAVG: 49907000 -18.0142 37.2313 -19.269 34.7811 -4.30672 47.813 -21.1793 45.0044 -2.45962 TIMING: 49907000 CPU: 78140.4, 0.00879524/step Wall: 78140.4, 0.00879524/step, 0.22721 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49907000 1835.3000 10367.7601 6882.7991 83.5613 -67420.2732 -736.9506 0.0000 0.0000 22032.2337 -26955.5694 311.3486 -48987.8032 -26780.1459 312.0864 357.0030 363.1877 311280.0103 -9.2852 -8.2602 PRESSURE: 49907500 191.826 -113.91 54.5108 -113.91 -335.549 -69.3065 54.5108 -69.3065 242.551 GPRESSURE: 49907500 160.444 -156.208 105.999 -191.206 -234.478 -87.2218 16.0312 -140.353 191.205 PRESSAVG: 49907500 -32.6848 41.4118 28.1262 41.4118 -20.9617 23.8785 28.1262 23.8785 6.20147 GPRESSAVG: 49907500 -31.2957 41.032 26.7373 42.1614 -18.5992 23.1966 30.4528 23.5586 6.76167 TIMING: 49907500 CPU: 78144.7, 0.0087762/step Wall: 78144.7, 0.0087762/step, 0.2255 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49907500 1891.0451 10487.3182 6890.7284 80.5618 -67669.0335 -509.9840 0.0000 0.0000 22119.3175 -26710.0466 312.5792 -48829.3642 -26527.6993 311.9618 32.9429 39.0568 311892.7449 -15.8150 -14.3778 LDB: ============= START OF LOAD BALANCING ============== 78148.4 LDB: ============== END OF LOAD BALANCING =============== 78148.4 LDB: =============== DONE WITH MIGRATION ================ 78148.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78148.8 LDB: Largest compute 2537 load 0.038604 is 12.9% of average load 0.298574 LDB: Average compute 0.011317 is 3.8% of average load 0.298574 LDB: TIME 78148.8 LOAD: AVG 0.298574 MAX 0.31905 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78148.8 LOAD: AVG 0.298574 MAX 0.31905 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78148.8 LOAD: AVG 0.298574 MAX 0.31413 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78148.8 LDB: =============== DONE WITH MIGRATION ================ 78148.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49908000 338.926 380.276 126.149 380.276 260.8 -415.279 126.149 -415.279 244.2 GPRESSURE: 49908000 424.412 310.153 48.4848 455.225 319.771 -387.075 64.7157 -351.107 119.853 PRESSAVG: 49908000 29.4436 53.972 67.1466 53.972 -18.9642 -16.6824 67.1466 -16.6824 -20.2698 GPRESSAVG: 49908000 28.2169 54.4294 69.574 54.0803 -20.4256 -13.7891 63.7032 -15.2813 -19.9049 TIMING: 49908000 CPU: 78149.1, 0.00876878/step Wall: 78149.1, 0.00876878/step, 0.224091 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49908000 1842.8343 10416.0292 6906.0595 85.2802 -67461.4492 -587.0238 0.0000 0.0000 21952.5468 -26845.7230 310.2225 -48798.2698 -26673.5191 311.9488 281.3087 288.0117 312082.8304 -3.2635 -4.0379 PRESSURE: 49908500 67.417 129.443 75.3026 129.443 57.7133 165.034 75.3026 165.034 -105.565 GPRESSURE: 49908500 236.219 220.247 -137.479 -143.268 80.1373 29.9051 13.8188 161.048 -301.096 PRESSAVG: 49908500 20.7253 -2.13111 -9.95452 -2.13111 10.2337 43.9143 -9.95452 43.9143 -9.93073 GPRESSAVG: 49908500 20.5183 -2.95382 -9.22349 -4.31583 10.1763 42.7448 -7.5682 40.645 -10.5511 TIMING: 49908500 CPU: 78153.5, 0.00877248/step Wall: 78153.5, 0.00877248/step, 0.222967 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49908500 1854.8380 10230.8060 6882.6820 91.0504 -67648.4160 -522.9652 0.0000 0.0000 22082.4965 -27029.5084 312.0589 -49112.0049 -26845.8603 311.4392 6.5216 5.0868 310809.4151 7.0094 6.7145 PRESSURE: 49909000 -416.784 339.159 295.382 339.159 91.1717 -350.971 295.382 -350.971 168.416 GPRESSURE: 49909000 -429.598 220.073 275.825 159.198 256.547 -372.742 357.142 -191.512 29.0677 PRESSAVG: 49909000 -9.74792 46.5509 53.2857 46.5509 -1.05951 4.8416 53.2857 4.8416 33.6978 GPRESSAVG: 49909000 -10.6496 46.9142 53.3476 46.3195 -1.3468 1.36398 54.5478 5.3709 33.6346 TIMING: 49909000 CPU: 78157.9, 0.00883072/step Wall: 78157.9, 0.00883072/step, 0.223221 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49909000 1838.6272 10394.2258 6887.6317 75.5186 -67831.7082 -662.9545 0.0000 0.0000 21931.7551 -27366.9042 309.9287 -49298.6593 -27194.4313 310.4718 -52.3987 -47.9946 310402.2152 7.6301 7.2127 LDB: ============= START OF LOAD BALANCING ============== 78162.5 LDB: ============== END OF LOAD BALANCING =============== 78162.5 LDB: =============== DONE WITH MIGRATION ================ 78162.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78162.9 LDB: Largest compute 2540 load 0.041901 is 14.0% of average load 0.299735 LDB: Average compute 0.011359 is 3.8% of average load 0.299735 LDB: TIME 78162.9 LOAD: AVG 0.299735 MAX 0.324472 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78162.9 LOAD: AVG 0.299735 MAX 0.324472 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78162.9 LOAD: AVG 0.299735 MAX 0.316162 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78162.9 LDB: =============== DONE WITH MIGRATION ================ 78162.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49909500 318.692 218.43 -35.7366 218.43 46.354 326.821 -35.7366 326.821 328.141 GPRESSURE: 49909500 367.14 251.762 211.072 61.8363 229.617 203.71 -50.5278 157.135 195.055 PRESSAVG: 49909500 -19.0299 46.8494 32.9107 46.8494 -3.79371 1.07518 32.9107 1.07518 -14.1065 GPRESSAVG: 49909500 -18.4962 47.0458 31.9901 46.3991 -3.10401 2.5273 31.2838 -0.44445 -14.6821 TIMING: 49909500 CPU: 78162.4, 0.00886892/step Wall: 78162.4, 0.00886892/step, 0.222955 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49909500 1919.4380 10393.1021 6889.9301 90.1117 -67774.1296 -654.5712 0.0000 0.0000 22093.2531 -27042.8658 312.2109 -49136.1188 -26869.6387 309.6546 231.0623 263.9373 312191.9147 -12.3100 -12.0941 WRITING COORDINATES TO DCD FILE AT STEP 49910000 WRITING COORDINATES TO RESTART FILE AT STEP 49910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49910000 344.487 176.659 -76.2289 176.659 268.579 -137.676 -76.2289 -137.676 -315.212 GPRESSURE: 49910000 455.891 90.6007 36.965 183.392 120.267 -241.858 -64.2673 -177.39 -255.268 PRESSAVG: 49910000 49.143 41.1785 58.3787 41.1785 -1.60317 -3.47054 58.3787 -3.47054 11.63 GPRESSAVG: 49910000 49.899 40.0772 59.0068 39.6508 -3.35548 -5.10874 58.2633 -2.32611 9.25596 TIMING: 49910000 CPU: 78166.8, 0.00884247/step Wall: 78166.8, 0.00884247/step, 0.221062 hours remaining, 3775.800781 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: 49910000 1877.7447 10497.5196 6873.2567 86.4194 -67828.7923 -693.2628 0.0000 0.0000 22002.6491 -27184.4655 310.9305 -49187.1146 -27011.3284 311.3502 99.2849 106.9633 311578.0590 19.7233 18.5998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49910000 PRESSURE: 49910500 -16.6672 38.0151 -133.591 38.0151 238.371 -118.273 -133.591 -118.273 -104.185 GPRESSURE: 49910500 62.8282 -65.1136 -244.232 -40.0574 299.233 -135.323 -85.8817 -203.023 -171.511 PRESSAVG: 49910500 -25.4266 63.721 68.9569 63.721 74.523 15.7648 68.9569 15.7648 -7.85624 GPRESSAVG: 49910500 -26.1961 63.4935 70.409 62.8652 75.225 17.5572 68.4131 15.9483 -8.50624 TIMING: 49910500 CPU: 78171.2, 0.00883784/step Wall: 78171.2, 0.00883784/step, 0.219718 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49910500 1881.3727 10456.2602 6908.2489 81.2105 -67665.7481 -738.1432 0.0000 0.0000 21801.9360 -27274.8630 308.0942 -49076.7990 -27101.7703 308.7776 39.1729 63.5164 310500.6070 13.7467 13.5075 LDB: ============= START OF LOAD BALANCING ============== 78176.7 LDB: ============== END OF LOAD BALANCING =============== 78176.7 LDB: =============== DONE WITH MIGRATION ================ 78176.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78177 LDB: Largest compute 280 load 0.038611 is 12.8% of average load 0.301106 LDB: Average compute 0.011410 is 3.8% of average load 0.301106 LDB: TIME 78177 LOAD: AVG 0.301106 MAX 0.328526 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78177 LOAD: AVG 0.301106 MAX 0.328526 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78177 LOAD: AVG 0.301106 MAX 0.318944 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78177 LDB: =============== DONE WITH MIGRATION ================ 78177 Info: useSync: 1 useProxySync: 0 PRESSURE: 49911000 70.6528 270.878 -3.31182 270.878 212.973 -178.838 -3.31182 -178.838 51.582 GPRESSURE: 49911000 224.195 255.21 -1.89978 283.264 272.177 16.6024 -233.061 -290.521 -16.3959 PRESSAVG: 49911000 -13.3547 6.39961 -8.96743 6.39961 45.654 22.4014 -8.96743 22.4014 24.2283 GPRESSAVG: 49911000 -11.9965 6.75536 -9.25652 4.64804 44.5106 22.7418 -9.08304 21.2238 23.5863 TIMING: 49911000 CPU: 78175.6, 0.00882036/step Wall: 78175.6, 0.00882037/step, 0.218059 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49911000 1820.1284 10314.8374 6930.6373 82.7550 -68012.1048 -497.4490 0.0000 0.0000 21989.5494 -27371.6464 310.7454 -49361.1958 -27193.6666 310.0708 111.7360 159.9921 309601.0327 18.8425 18.7001 PRESSURE: 49911500 243.259 -179.16 429.551 -179.16 -297.924 282.564 429.551 282.564 -170.659 GPRESSURE: 49911500 40.6781 -41.0849 435.58 124.144 -294.223 134.291 286.289 68.229 33.7909 PRESSAVG: 49911500 -18.3087 35.8232 43.0651 35.8232 19.7821 60.6869 43.0651 60.6869 -19.7308 GPRESSAVG: 49911500 -18.0069 34.0617 42.2691 38.1521 19.6498 59.4808 42.3964 62.1851 -17.6767 TIMING: 49911500 CPU: 78180, 0.00885154/step Wall: 78180, 0.00885153/step, 0.2176 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49911500 1881.9716 10341.3388 6856.0774 94.5579 -68062.3857 -499.0873 0.0000 0.0000 21886.5319 -27500.9953 309.2896 -49387.5272 -27331.4895 309.5956 -75.1081 -73.2512 309966.0927 -6.0858 -5.3446 PRESSURE: 49912000 -60.8632 50.6408 238.926 50.6408 65.1244 -349.85 238.926 -349.85 -443.816 GPRESSURE: 49912000 -162.178 151.394 164.946 253.213 129.112 -256.27 147.317 -197.596 -380.561 PRESSAVG: 49912000 6.54782 21.5567 -15.9852 21.5567 29.4801 -42.2543 -15.9852 -42.2543 4.54786 GPRESSAVG: 49912000 7.04983 20.6872 -16.6866 23.8612 28.1483 -41.9491 -16.4315 -42.0753 5.30389 TIMING: 49912000 CPU: 78184.5, 0.00887209/step Wall: 78184.5, 0.00887209/step, 0.216873 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49912000 1928.4137 10341.9525 6895.5954 79.1867 -67976.8380 -707.4395 0.0000 0.0000 21830.2156 -27608.9136 308.4938 -49439.1292 -27438.9391 309.2886 -146.5183 -137.8753 310761.3508 13.5253 13.5007 PRESSURE: 49912500 -667.324 -11.6082 311.471 -11.6082 49.637 -334.625 311.471 -334.625 -376.804 GPRESSURE: 49912500 -509.732 -64.2547 364.237 -107.072 -53.3715 -253.797 311.372 -330.328 -399.613 PRESSAVG: 49912500 48.3327 71.7589 12.6694 71.7589 -17.9168 32.5552 12.6694 32.5552 -5.24243 GPRESSAVG: 49912500 49.3472 71.2481 12.2141 70.785 -18.71 31.774 13.4407 33.9068 -6.78859 TIMING: 49912500 CPU: 78188.9, 0.00881033/step Wall: 78188.9, 0.00881033/step, 0.21414 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49912500 1896.2024 10270.6306 6934.4553 87.6456 -68051.5520 -621.3451 0.0000 0.0000 21742.3708 -27741.5926 307.2524 -49483.9633 -27569.4841 307.6913 -331.4971 -320.9056 310598.4046 8.3911 7.9495 LDB: ============= START OF LOAD BALANCING ============== 78190.8 LDB: ============== END OF LOAD BALANCING =============== 78190.8 LDB: =============== DONE WITH MIGRATION ================ 78190.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78191.2 LDB: Largest compute 113 load 0.039690 is 13.2% of average load 0.300421 LDB: Average compute 0.011374 is 3.8% of average load 0.300421 LDB: TIME 78191.2 LOAD: AVG 0.300421 MAX 0.321697 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78191.2 LOAD: AVG 0.300421 MAX 0.321697 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78191.2 LOAD: AVG 0.300421 MAX 0.318295 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78191.2 LDB: =============== DONE WITH MIGRATION ================ 78191.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49913000 -51.8737 80.1728 -528.109 80.1728 382.419 -11.7814 -528.109 -11.7814 197.079 GPRESSURE: 49913000 46.0156 103.966 -314.413 76.668 348.173 -192.861 -470.362 -40.5401 226.427 PRESSAVG: 49913000 -27.6763 -7.37959 28.6487 -7.37959 28.6692 38.8556 28.6487 38.8556 -29.2087 GPRESSAVG: 49913000 -26.9067 -7.15471 26.3943 -7.81344 29.5379 39.6746 30.0398 37.6993 -30.5426 TIMING: 49913000 CPU: 78193.3, 0.00879148/step Wall: 78193.3, 0.00879148/step, 0.212461 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49913000 1915.5403 10302.4642 6894.0457 100.1434 -67947.8955 -574.3997 0.0000 0.0000 21766.3038 -27543.7977 307.5906 -49310.1016 -27375.1900 307.9361 175.8747 206.8720 309716.8294 -9.4053 -9.3038 PRESSURE: 49913500 460.821 -503.802 191.318 -503.802 327.772 -70.721 191.318 -70.721 636.678 GPRESSURE: 49913500 460.375 -478.202 115.463 -462.864 449.276 15.3523 374.903 -110.597 493.381 PRESSAVG: 49913500 70.0799 -40.526 -14.1143 -40.526 2.37668 2.73537 -14.1143 2.73537 -16.192 GPRESSAVG: 49913500 70.9252 -40.7634 -15.6347 -39.276 3.8558 0.688633 -12.8231 2.84813 -15.1103 TIMING: 49913500 CPU: 78197.7, 0.00879378/step Wall: 78197.7, 0.00879378/step, 0.211295 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49913500 1888.1703 10423.7671 6843.1309 76.5026 -67906.7528 -501.9363 0.0000 0.0000 21872.7431 -27304.3753 309.0948 -49177.1183 -27133.8329 309.4081 475.0903 467.6772 309395.1691 18.7548 19.8903 PRESSURE: 49914000 624.767 -302.051 245.289 -302.051 177.453 122.546 245.289 122.546 673.089 GPRESSURE: 49914000 633.306 -157.69 190.493 -164.402 296.837 40.8858 439.894 -25.2039 548.543 PRESSAVG: 49914000 23.583 31.2687 59.7583 31.2687 25.0586 -1.68656 59.7583 -1.68656 12.4768 GPRESSAVG: 49914000 23.7764 31.2177 59.2341 30.234 24.7896 -1.02214 60.492 -2.28612 11.6354 TIMING: 49914000 CPU: 78202.1, 0.00878069/step Wall: 78202.1, 0.00878069/step, 0.209761 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49914000 1863.7083 10329.4198 6914.1212 78.1516 -68224.3088 -439.9052 0.0000 0.0000 21973.5605 -27505.2525 310.5195 -49478.8130 -27331.8539 309.4675 491.7695 492.8952 309352.6646 20.3728 20.0672 LDB: ============= START OF LOAD BALANCING ============== 78204.9 LDB: ============== END OF LOAD BALANCING =============== 78204.9 LDB: =============== DONE WITH MIGRATION ================ 78204.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78205.2 LDB: Largest compute 280 load 0.041937 is 14.0% of average load 0.300479 LDB: Average compute 0.011365 is 3.8% of average load 0.300479 LDB: TIME 78205.2 LOAD: AVG 0.300479 MAX 0.329146 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78205.2 LOAD: AVG 0.300479 MAX 0.329146 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78205.2 LOAD: AVG 0.300479 MAX 0.31815 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78205.2 LDB: =============== DONE WITH MIGRATION ================ 78205.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49914500 161.913 64.4198 -264.767 64.4198 493.429 319.139 -264.767 319.139 -23.5507 GPRESSURE: 49914500 68.3318 -5.28117 -233.356 291.583 572.337 262.536 -255.361 116.501 33.2318 PRESSAVG: 49914500 -13.8041 52.9414 -20.9493 52.9414 24.2138 5.10631 -20.9493 5.10631 18.2178 GPRESSAVG: 49914500 -15.9029 53.3273 -20.5274 56.0535 23.5804 4.36557 -19.5956 5.86978 19.2185 TIMING: 49914500 CPU: 78206.5, 0.00882128/step Wall: 78206.5, 0.00882128/step, 0.209505 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49914500 1834.8836 10412.6296 6920.4379 84.4332 -68108.8039 -431.2334 0.0000 0.0000 21914.0937 -27373.5594 309.6791 -49287.6531 -27198.0701 309.8967 210.5972 224.6334 310927.6850 9.5425 8.9653 PRESSURE: 49915000 -264.243 442.882 -353.656 442.882 464.913 -34.9675 -353.656 -34.9675 231.01 GPRESSURE: 49915000 -175.899 300.89 -174.618 337.145 382.048 -55.2802 -318.061 50.4922 204.958 PRESSAVG: 49915000 -11.4569 77.1916 30.2821 77.1916 -24.5525 25.9606 30.2821 25.9606 -6.56471 GPRESSAVG: 49915000 -11.7299 79.5139 31.3578 73.9653 -23.995 25.9745 28.8706 27.457 -7.45441 TIMING: 49915000 CPU: 78210.9, 0.00887339/step Wall: 78210.9, 0.00887337/step, 0.20951 hours remaining, 3775.800781 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: 49915000 1863.1775 10322.8150 6840.1385 104.4197 -67889.1133 -542.3787 0.0000 0.0000 21716.9638 -27583.9774 306.8934 -49300.9412 -27417.3153 308.3736 143.8932 137.0357 312925.4459 -14.1914 -14.3931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49915000 WRITING COORDINATES TO DCD FILE AT STEP 49915000 WRITING COORDINATES TO RESTART FILE AT STEP 49915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49915500 -231.838 -269.686 -245.742 -269.686 -290.846 20.0725 -245.742 20.0725 -197.598 GPRESSURE: 49915500 -183.787 -80.2194 -276.054 -351.195 -259.23 166.071 -222.64 -155.244 -196.582 PRESSAVG: 49915500 6.83246 12.8876 -18.3489 12.8876 39.3904 -10.1958 -18.3489 -10.1958 -3.54377 GPRESSAVG: 49915500 5.23181 13.5851 -20.2111 14.6136 38.6549 -10.5415 -20.4613 -12.8176 -3.8725 TIMING: 49915500 CPU: 78215.3, 0.00882912/step Wall: 78215.3, 0.00882913/step, 0.207239 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49915500 1917.9325 10492.8838 6860.0645 79.2222 -67869.6614 -641.6014 0.0000 0.0000 21821.1921 -27339.9677 308.3663 -49161.1598 -27172.9495 309.3043 -240.0942 -213.1995 312862.7155 14.2264 13.3381 LDB: ============= START OF LOAD BALANCING ============== 78219 LDB: ============== END OF LOAD BALANCING =============== 78219 LDB: =============== DONE WITH MIGRATION ================ 78219 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78219.4 LDB: Largest compute 2560 load 0.038966 is 12.9% of average load 0.301028 LDB: Average compute 0.011355 is 3.8% of average load 0.301028 LDB: TIME 78219.4 LOAD: AVG 0.301028 MAX 0.319508 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78219.4 LOAD: AVG 0.301028 MAX 0.319508 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78219.4 LOAD: AVG 0.301028 MAX 0.318868 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78219.4 LDB: =============== DONE WITH MIGRATION ================ 78219.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49916000 -358.705 -43.2573 155.661 -43.2573 -332.1 242.335 155.661 242.335 -873.044 GPRESSURE: 49916000 -365.933 -283.861 121.384 -134.253 -202.788 374.344 105.138 -36.2547 -929.703 PRESSAVG: 49916000 -27.5304 25.6423 -76.1221 25.6423 42.9616 36.4599 -76.1221 36.4599 -8.74869 GPRESSAVG: 49916000 -26.8218 23.7208 -76.2616 26.7868 44.5214 35.6245 -74.3796 35.9955 -11.7959 TIMING: 49916000 CPU: 78219.7, 0.00885201/step Wall: 78219.7, 0.008852/step, 0.206547 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49916000 1875.8740 10415.7718 6904.7810 72.6709 -67798.5278 -689.6162 0.0000 0.0000 22067.3470 -27151.6993 311.8448 -49219.0463 -26968.2612 310.2245 -521.2829 -499.4746 310948.9574 2.2275 1.9679 PRESSURE: 49916500 -451.533 237.735 -11.641 237.735 -351.402 156.699 -11.641 156.699 329.576 GPRESSURE: 49916500 -316.962 193.265 45.9156 290.416 -348.06 189.23 -64.2215 -33.0067 273.211 PRESSAVG: 49916500 11.8231 35.4492 -14.6144 35.4492 47.6219 -0.161329 -14.6144 -0.161329 -13.1713 GPRESSAVG: 49916500 10.5367 36.8876 -15.9015 37.1695 50.2032 0.154543 -13.5149 1.26155 -13.1159 TIMING: 49916500 CPU: 78224.1, 0.00879997/step Wall: 78224.1, 0.00879997/step, 0.20411 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49916500 1935.2009 10388.6031 6934.0766 68.2551 -67739.0156 -523.7802 0.0000 0.0000 22129.9074 -26806.7526 312.7289 -48936.6601 -26639.2220 311.6207 -157.7863 -130.6039 311007.7827 15.4246 15.8747 PRESSURE: 49917000 -171.116 -162.071 -227.788 -162.071 -437.219 38.7816 -227.788 38.7816 -495.795 GPRESSURE: 49917000 -120.472 -91.0686 -158.871 -170.913 -300.392 50.1306 -226.221 -34.3145 -600.938 PRESSAVG: 49917000 -0.264663 40.3645 47.5899 40.3645 -36.1859 42.0628 47.5899 42.0628 10.2272 GPRESSAVG: 49917000 0.356031 43.1767 45.7488 37.7811 -35.6547 43.0323 48.5174 43.961 9.14299 TIMING: 49917000 CPU: 78228.6, 0.00886951/step Wall: 78228.6, 0.00886951/step, 0.204491 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49917000 1897.1032 10392.2392 6904.7874 81.9123 -67517.5562 -855.2367 0.0000 0.0000 22001.5864 -27095.1643 310.9155 -49096.7507 -26917.6152 310.1086 -368.0434 -340.6009 312112.6760 -8.7411 -8.7185 LDB: ============= START OF LOAD BALANCING ============== 78233.2 LDB: ============== END OF LOAD BALANCING =============== 78233.2 LDB: =============== DONE WITH MIGRATION ================ 78233.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78233.5 LDB: Largest compute 2560 load 0.040007 is 13.4% of average load 0.299298 LDB: Average compute 0.011321 is 3.8% of average load 0.299298 LDB: TIME 78233.5 LOAD: AVG 0.299298 MAX 0.321247 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78233.5 LOAD: AVG 0.299298 MAX 0.321247 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78233.5 LOAD: AVG 0.299298 MAX 0.316437 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78233.5 LDB: =============== DONE WITH MIGRATION ================ 78233.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49917500 -104.462 143.65 -372.655 143.65 -41.5259 90.6902 -372.655 90.6902 380.056 GPRESSURE: 49917500 -143.662 1.69588 -479.824 -82.5427 79.8608 201.136 -356.502 160.715 327.777 PRESSAVG: 49917500 12.2699 -46.7879 -64.1242 -46.7879 -18.0351 -8.21505 -64.1242 -8.21505 -16.4924 GPRESSAVG: 49917500 12.6012 -46.9437 -63.5461 -45.6745 -17.0235 -8.08984 -64.2918 -8.25901 -15.5591 TIMING: 49917500 CPU: 78233, 0.00887014/step Wall: 78233, 0.00887014/step, 0.203274 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49917500 1915.5619 10399.0056 6893.9019 82.0926 -67841.8404 -573.1377 0.0000 0.0000 22121.9793 -27002.4367 312.6169 -49124.4160 -26834.1773 311.3983 78.0226 87.9921 310904.2213 -7.4192 -6.6604 PRESSURE: 49918000 81.7522 -225.767 -163.716 -225.767 -483.278 200.166 -163.716 200.166 379.65 GPRESSURE: 49918000 54.9654 -250.083 -189.996 -240.103 -366.082 91.9269 3.9186 101.6 341.157 PRESSAVG: 49918000 69.2237 43.266 -11.2694 43.266 -73.8132 -39.6322 -11.2694 -39.6322 15.5298 GPRESSAVG: 49918000 69.3712 40.4569 -10.4618 42.0819 -72.6177 -38.5992 -11.2231 -38.441 16.4404 TIMING: 49918000 CPU: 78237.4, 0.00886149/step Wall: 78237.4, 0.00886149/step, 0.201845 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49918000 1850.2459 10312.4096 6917.1932 92.9112 -67524.3081 -648.1034 0.0000 0.0000 21756.9130 -27242.7386 307.4579 -48999.6516 -27075.8894 309.8179 -7.2919 10.0135 313352.0829 3.6468 4.3980 PRESSURE: 49918500 105.803 -307.152 -184.06 -307.152 -540.471 113.462 -184.06 113.462 -100.786 GPRESSURE: 49918500 -42.1589 -234.482 -212.818 -250.308 -468.944 115.992 -249.573 -60.2416 -22.2704 PRESSAVG: 49918500 1.40176 73.6266 36.4026 73.6266 8.3704 36.7707 36.4026 36.7707 -15.2939 GPRESSAVG: 49918500 0.613053 71.8168 38.8609 75.509 9.29967 37.9463 34.8532 36.6612 -14.0675 TIMING: 49918500 CPU: 78241.9, 0.00891011/step Wall: 78241.9, 0.00891011/step, 0.201715 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49918500 1895.8609 10348.2238 6911.3872 86.6040 -67626.4502 -564.9931 0.0000 0.0000 21881.2935 -27068.0738 309.2156 -48949.3673 -26904.4386 310.8099 -178.4845 -177.7912 311918.0312 -1.8406 -1.3849 LDB: ============= START OF LOAD BALANCING ============== 78247.4 LDB: ============== END OF LOAD BALANCING =============== 78247.4 LDB: =============== DONE WITH MIGRATION ================ 78247.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78247.8 LDB: Largest compute 116 load 0.038759 is 12.9% of average load 0.300087 LDB: Average compute 0.011359 is 3.8% of average load 0.300087 LDB: TIME 78247.8 LOAD: AVG 0.300087 MAX 0.329684 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78247.8 LOAD: AVG 0.300087 MAX 0.329684 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78247.8 LOAD: AVG 0.300087 MAX 0.318057 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78247.8 LDB: =============== DONE WITH MIGRATION ================ 78247.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49919000 -12.2564 -47.9515 -120.075 -47.9515 -5.16908 341.091 -120.075 341.091 243.358 GPRESSURE: 49919000 46.2847 93.3961 -248.462 -155.528 40.7212 318.724 -261.303 492.146 183.901 PRESSAVG: 49919000 0.189142 30.6247 -14.3451 30.6247 -23.768 -31.2367 -14.3451 -31.2367 12.0113 GPRESSAVG: 49919000 -0.418771 30.4416 -14.9258 31.604 -25.1127 -29.7243 -14.7231 -31.7465 12.9929 TIMING: 49919000 CPU: 78246.4, 0.00898508/step Wall: 78246.4, 0.00898508/step, 0.202164 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49919000 1908.6730 10519.0765 6933.8975 95.8201 -67695.2768 -609.8200 0.0000 0.0000 21839.5662 -27008.0635 308.6259 -48847.6297 -26838.4999 310.7601 75.3109 90.3023 312877.7517 -3.8558 -4.1795 PRESSURE: 49919500 -158.209 -267.326 60.8605 -267.326 -686.911 -135.8 60.8605 -135.8 -211.44 GPRESSURE: 49919500 -70.6648 -209.973 11.4774 -224.346 -546.141 71.2696 -210.945 -121.989 -351.02 PRESSAVG: 49919500 -19.6338 42.4679 -23.9617 42.4679 43.5077 -21.4304 -23.9617 -21.4304 7.9426 GPRESSAVG: 49919500 -21.6749 41.2887 -23.3983 41.5638 45.2982 -24.0667 -23.4708 -23.0122 6.19359 TIMING: 49919500 CPU: 78250.8, 0.00884884/step Wall: 78250.8, 0.00884884/step, 0.19787 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49919500 1892.3518 10399.7946 6871.6503 85.3303 -67960.0982 -570.5844 0.0000 0.0000 22035.3535 -27246.2021 311.3927 -49281.5556 -27076.0919 310.4770 -352.1866 -322.6088 311887.8986 10.6055 9.9390 WRITING COORDINATES TO DCD FILE AT STEP 49920000 WRITING COORDINATES TO RESTART FILE AT STEP 49920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49920000 -111.956 200.605 -151.548 200.605 -56.8656 -247.73 -151.548 -247.73 906.331 GPRESSURE: 49920000 -32.414 184.558 -242.622 83.1484 -95.7149 -250.749 -217.914 -130.457 891.818 PRESSAVG: 49920000 -33.6447 9.77323 22.9563 9.77323 29.5202 22.3954 22.9563 22.3954 -16.3531 GPRESSAVG: 49920000 -33.6285 10.4453 22.7305 11.2013 29.096 24.1561 22.7532 22.2297 -15.2881 TIMING: 49920000 CPU: 78255.3, 0.00889433/step Wall: 78255.3, 0.00889434/step, 0.197652 hours remaining, 3775.800781 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: 49920000 1877.6469 10345.5747 6853.6860 87.5015 -68218.2242 -365.0151 0.0000 0.0000 21936.5829 -27482.2475 309.9969 -49418.8304 -27314.3927 309.2557 245.8364 254.5631 311295.8590 -6.8258 -6.6069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49920000 PRESSURE: 49920500 -595.111 230.098 -87.5953 230.098 -748.824 25.6595 -87.5953 25.6595 -344.209 GPRESSURE: 49920500 -578.191 119.104 153.826 8.02023 -631.669 22.2422 -52.0297 97.7426 -428.836 PRESSAVG: 49920500 -15.2151 69.0363 -26.1932 69.0363 27.003 23.0409 -26.1932 23.0409 -2.94072 GPRESSAVG: 49920500 -14.9237 67.4419 -23.7487 69.2736 26.4436 23.7842 -26.602 21.7113 -5.09771 TIMING: 49920500 CPU: 78259.7, 0.00880473/step Wall: 78259.7, 0.00880473/step, 0.194438 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49920500 1866.0385 10344.2773 6861.3222 70.3635 -67559.6799 -755.2186 0.0000 0.0000 21869.2456 -27303.6514 309.0454 -49172.8970 -27133.0607 310.6503 -562.7147 -546.2320 312646.6430 2.9490 2.1407 LDB: ============= START OF LOAD BALANCING ============== 78261.6 LDB: ============== END OF LOAD BALANCING =============== 78261.6 LDB: =============== DONE WITH MIGRATION ================ 78261.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78262 LDB: Largest compute 280 load 0.040245 is 13.5% of average load 0.299191 LDB: Average compute 0.011300 is 3.8% of average load 0.299191 LDB: TIME 78262 LOAD: AVG 0.299191 MAX 0.323622 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78262 LOAD: AVG 0.299191 MAX 0.323622 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78262 LOAD: AVG 0.299191 MAX 0.315835 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78262 LDB: =============== DONE WITH MIGRATION ================ 78262 Info: useSync: 1 useProxySync: 0 PRESSURE: 49921000 -33.9471 -4.74868 -47.8722 -4.74868 -30.3893 -294.147 -47.8722 -294.147 644.893 GPRESSURE: 49921000 55.3792 -81.2314 125.787 -97.1214 114.776 -329.675 48.5194 -218.684 561.141 PRESSAVG: 49921000 -63.3422 28.9439 -7.72567 28.9439 11.2576 16.595 -7.72567 16.595 -6.81853 GPRESSAVG: 49921000 -64.7644 28.8842 -9.61122 31.1758 12.8107 16.4127 -6.31958 17.7569 -6.4094 TIMING: 49921000 CPU: 78264.1, 0.00887175/step Wall: 78264.1, 0.00887175/step, 0.194686 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49921000 1889.1090 10375.3058 6756.1967 82.6326 -67771.9504 -621.2803 0.0000 0.0000 21821.4097 -27468.5769 308.3694 -49289.9866 -27297.4475 309.4292 193.5190 243.7654 311254.2044 -19.6344 -19.4544 PRESSURE: 49921500 11.2336 -186.052 153.738 -186.052 440.751 534.728 153.738 534.728 582.145 GPRESSURE: 49921500 263.007 -187.179 80.216 -164.504 639.153 368.02 177.938 494.904 304.219 PRESSAVG: 49921500 -51.4677 37.4848 59.7633 37.4848 48.1306 -64.1491 59.7633 -64.1491 -3.92752 GPRESSAVG: 49921500 -49.8849 36.9732 59.9167 36.4234 46.7468 -64.256 58.5847 -65.2195 -3.58318 TIMING: 49921500 CPU: 78268.5, 0.00884419/step Wall: 78268.5, 0.00884419/step, 0.192852 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49921500 1843.7145 10159.4210 6827.2599 69.9434 -67689.3228 -462.7631 0.0000 0.0000 22203.1908 -27048.5562 313.7645 -49251.7470 -26872.0323 309.4357 344.7097 402.1262 312203.1490 -2.4215 -2.2404 PRESSURE: 49922000 -490.77 120.555 -164.447 120.555 -77.1999 79.9978 -164.447 79.9978 343.795 GPRESSURE: 49922000 -394.279 124.015 -125.487 28.1497 95.6205 41.2006 23.0904 291.27 212.193 PRESSAVG: 49922000 -31.9819 -15.3536 -9.4285 -15.3536 15.3154 61.9831 -9.4285 61.9831 -18.1068 GPRESSAVG: 49922000 -31.6279 -15.5494 -8.10379 -14.1124 15.8324 61.217 -9.45858 60.8718 -17.3754 TIMING: 49922000 CPU: 78272.9, 0.00883204/step Wall: 78272.9, 0.00883204/step, 0.191361 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49922000 1855.4371 10191.3113 6884.9906 86.7013 -67552.4186 -677.5126 0.0000 0.0000 21916.9548 -27294.5361 309.7196 -49211.4909 -27117.3978 310.5893 -74.7252 -28.8219 311752.8286 -11.5911 -11.0570 LDB: ============= START OF LOAD BALANCING ============== 78275.8 LDB: ============== END OF LOAD BALANCING =============== 78275.8 LDB: =============== DONE WITH MIGRATION ================ 78275.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78276.1 LDB: Largest compute 114 load 0.038502 is 12.9% of average load 0.299332 LDB: Average compute 0.011321 is 3.8% of average load 0.299332 LDB: TIME 78276.1 LOAD: AVG 0.299332 MAX 0.327442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78276.1 LOAD: AVG 0.299332 MAX 0.327442 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78276.1 LOAD: AVG 0.299332 MAX 0.315745 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78276.1 LDB: =============== DONE WITH MIGRATION ================ 78276.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49922500 348.495 31.9615 220.915 31.9615 -63.0564 -135.81 220.915 -135.81 -438.67 GPRESSURE: 49922500 373.96 74.8518 233.643 141.361 1.83411 -249.62 64.5628 181.215 -507.475 PRESSAVG: 49922500 -11.4981 17.4051 -13.4138 17.4051 -5.74766 -21.8053 -13.4138 -21.8053 -20.7956 GPRESSAVG: 49922500 -12.6176 16.4578 -10.6189 16.3432 -4.57978 -20.5531 -16.7629 -20.0233 -19.9377 TIMING: 49922500 CPU: 78277.4, 0.00884446/step Wall: 78277.4, 0.00884446/step, 0.190402 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49922500 1828.9688 10391.8161 6859.0738 83.6054 -67483.9051 -544.2856 0.0000 0.0000 21743.8664 -27120.8603 307.2736 -48864.7267 -26948.0835 310.0464 -51.0770 -43.8939 312319.4990 -12.6805 -12.3784 PRESSURE: 49923000 143.767 353.034 135.615 353.034 33.3717 -344.266 135.615 -344.266 -172.487 GPRESSURE: 49923000 145.355 332.131 224.428 391.082 -154.494 -348.67 130.77 -455.046 40.8312 PRESSAVG: 49923000 80.0735 119.033 63.9093 119.033 -49.1432 -70.035 63.9093 -70.035 17.2599 GPRESSAVG: 49923000 80.9673 118.167 62.9259 119.931 -51.0924 -69.867 63.316 -69.8546 16.6201 TIMING: 49923000 CPU: 78281.8, 0.00879156/step Wall: 78281.8, 0.00879156/step, 0.188042 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49923000 1871.3721 10276.8960 6868.9288 88.3251 -67615.5668 -593.9406 0.0000 0.0000 21934.2995 -27169.6859 309.9647 -49103.9854 -26999.3531 310.2767 1.5506 10.5643 311802.8779 16.0634 15.4983 PRESSURE: 49923500 -16.7048 66.3994 -251.637 66.3994 658.603 -102.06 -251.637 -102.06 -297.438 GPRESSURE: 49923500 -35.2637 26.7396 -129.689 322.727 668.241 -53.4504 -352.823 -155.203 -236.843 PRESSAVG: 49923500 23.8119 52.544 2.18739 52.544 20.6577 23.7657 2.18739 23.7657 -10.7957 GPRESSAVG: 49923500 22.4437 52.9879 3.19336 54.3103 21.886 24.9252 -0.239159 25.741 -10.6316 TIMING: 49923500 CPU: 78286.2, 0.00885575/step Wall: 78286.2, 0.00885575/step, 0.188185 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49923500 1903.9849 10345.1625 6903.5370 85.3633 -67782.3495 -656.8827 0.0000 0.0000 21933.8324 -27267.3520 309.9581 -49201.1844 -27087.9871 310.3261 114.8202 132.0448 310308.4729 11.2246 11.2327 LDB: ============= START OF LOAD BALANCING ============== 78289.9 LDB: ============== END OF LOAD BALANCING =============== 78289.9 LDB: =============== DONE WITH MIGRATION ================ 78289.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78290.3 LDB: Largest compute 122 load 0.039176 is 13.0% of average load 0.301178 LDB: Average compute 0.011366 is 3.8% of average load 0.301178 LDB: TIME 78290.3 LOAD: AVG 0.301178 MAX 0.328364 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78290.3 LOAD: AVG 0.301178 MAX 0.328364 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78290.3 LOAD: AVG 0.301178 MAX 0.318911 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78290.3 LDB: =============== DONE WITH MIGRATION ================ 78290.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49924000 -245.385 345.497 65.736 345.497 54.1945 454.847 65.736 454.847 -707.483 GPRESSURE: 49924000 -95.0569 319.102 116.428 467.504 -224.235 482.138 145.853 387.849 -584.704 PRESSAVG: 49924000 12.4916 91.038 10.9745 91.038 39.7338 7.92071 10.9745 7.92071 6.16863 GPRESSAVG: 49924000 11.9976 93.6336 10.8352 88.6816 39.3111 8.68638 13.2087 6.76878 6.64656 TIMING: 49924000 CPU: 78290.6, 0.00890858/step Wall: 78290.6, 0.00890858/step, 0.18807 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49924000 1920.6558 10338.6346 6855.9797 90.8165 -67696.2918 -721.7124 0.0000 0.0000 21926.5552 -27285.3626 309.8552 -49211.9177 -27108.6570 310.2399 -299.5579 -301.3319 310349.9727 19.4646 19.3184 PRESSURE: 49924500 -137.112 -38.3862 -354.534 -38.3862 -65.2711 -0.859261 -354.534 -0.859261 416.708 GPRESSURE: 49924500 -48.9669 -87.6842 -442.274 -100.827 77.9451 170.439 -66.7224 113.215 264.001 PRESSAVG: 49924500 -56.4757 92.5131 -10.8267 92.5131 -46.2182 43.17 -10.8267 43.17 29.6688 GPRESSAVG: 49924500 -54.8873 91.8531 -11.4943 93.0909 -46.9516 46.4241 -11.3408 41.8866 29.3962 TIMING: 49924500 CPU: 78295.1, 0.00883936/step Wall: 78295.1, 0.00883936/step, 0.185381 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49924500 1877.4996 10385.9239 6879.5114 79.5738 -67454.4712 -827.3159 0.0000 0.0000 21933.4242 -27125.8542 309.9523 -49059.2784 -26952.9203 310.8427 71.4415 97.6596 311483.4686 -24.3417 -24.1476 WRITING COORDINATES TO DCD FILE AT STEP 49925000 WRITING COORDINATES TO RESTART FILE AT STEP 49925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49925000 -439.309 172.157 -175.211 172.157 -489.704 -231.257 -175.211 -231.257 369.926 GPRESSURE: 49925000 -410.446 282.6 -43.9485 238.316 -329.809 -252.288 11.3425 -151.254 273.351 PRESSAVG: 49925000 -42.1046 118.839 -6.89785 118.839 30.0214 61.3191 -6.89785 61.3191 35.3207 GPRESSAVG: 49925000 -39.4753 118.026 -6.31965 117.347 31.756 59.6309 -8.26724 62.8347 32.5518 TIMING: 49925000 CPU: 78299.5, 0.00885899/step Wall: 78299.5, 0.00885899/step, 0.184562 hours remaining, 3775.800781 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: 49925000 1888.9742 10198.5564 6815.0174 87.7380 -67451.6851 -803.3178 0.0000 0.0000 22053.4538 -27211.2631 311.6485 -49264.7170 -27033.2995 309.3771 -186.3624 -155.6346 311440.4918 7.7459 8.2775 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49925000 LDB: ============= START OF LOAD BALANCING ============== 78304.1 LDB: ============== END OF LOAD BALANCING =============== 78304.1 LDB: =============== DONE WITH MIGRATION ================ 78304.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78304.4 LDB: Largest compute 122 load 0.039103 is 13.0% of average load 0.299880 LDB: Average compute 0.011333 is 3.8% of average load 0.299880 LDB: TIME 78304.5 LOAD: AVG 0.29988 MAX 0.326463 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78304.5 LOAD: AVG 0.29988 MAX 0.326463 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78304.5 LOAD: AVG 0.29988 MAX 0.317408 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78304.5 LDB: =============== DONE WITH MIGRATION ================ 78304.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49925500 19.1169 338.049 167.888 338.049 -364.526 -235.024 167.888 -235.024 -232.517 GPRESSURE: 49925500 -47.3991 322.985 226.816 468.745 -217.217 -245.566 70.1969 -43.7491 -292.589 PRESSAVG: 49925500 -3.63988 -0.269969 1.73026 -0.269969 0.641983 53.4455 1.73026 53.4455 -2.85981 GPRESSAVG: 49925500 -2.59276 -1.33582 0.82347 0.257039 0.961462 52.903 2.92054 52.9191 -1.18971 TIMING: 49925500 CPU: 78303.9, 0.00888288/step Wall: 78303.9, 0.00888288/step, 0.183826 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49925500 1880.5544 10235.1464 6885.3884 80.1380 -67381.0346 -867.0175 0.0000 0.0000 22049.1214 -27117.7035 311.5873 -49166.8249 -26941.0301 310.2795 -192.6421 -185.7351 310984.2591 -1.9526 -0.9403 PRESSURE: 49926000 -107.71 -230.319 154.953 -230.319 160.062 -180.128 154.953 -180.128 -399.866 GPRESSURE: 49926000 -141.063 71.8314 63.903 -125.44 132.037 -245.937 89.0299 -32.1832 -239.331 PRESSAVG: 49926000 16.1487 10.9097 -42.8113 10.9097 13.2781 8.61667 -42.8113 8.61667 0.479383 GPRESSAVG: 49926000 17.2488 12.3592 -41.2587 8.52338 14.4343 8.06426 -44.6135 9.26758 -1.58078 TIMING: 49926000 CPU: 78308.4, 0.00885573/step Wall: 78308.4, 0.00885573/step, 0.182035 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49926000 1892.5413 10424.0231 6846.8056 67.1681 -67664.4250 -680.9915 0.0000 0.0000 22095.4961 -27019.3824 312.2426 -49114.8784 -26847.0700 310.3031 -115.8381 -82.7857 312284.2093 9.9687 10.0341 PRESSURE: 49926500 6.85761 -327.899 374.366 -327.899 -137.536 -258.373 374.366 -258.373 -462.01 GPRESSURE: 49926500 -50.6939 -280.252 326.449 -288.778 26.1155 -230.653 343.317 -196.807 -428.385 PRESSAVG: 49926500 -11.5656 -37.5221 33.4195 -37.5221 -32.273 -28.2899 33.4195 -28.2899 27.7394 GPRESSAVG: 49926500 -12.397 -37.5969 33.1323 -37.885 -31.1197 -26.2426 32.9807 -27.8286 28.007 TIMING: 49926500 CPU: 78312.8, 0.00887428/step Wall: 78312.8, 0.00887428/step, 0.181183 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49926500 1900.1283 10386.5786 6859.4615 76.9312 -67330.9260 -782.9016 0.0000 0.0000 21940.1950 -26950.5330 310.0480 -48890.7280 -26772.4597 311.5395 -197.5628 -150.9879 311359.7418 -5.3664 -5.1699 LDB: ============= START OF LOAD BALANCING ============== 78318.3 LDB: ============== END OF LOAD BALANCING =============== 78318.3 LDB: =============== DONE WITH MIGRATION ================ 78318.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78318.7 LDB: Largest compute 280 load 0.038933 is 13.0% of average load 0.300254 LDB: Average compute 0.011372 is 3.8% of average load 0.300254 LDB: TIME 78318.7 LOAD: AVG 0.300254 MAX 0.320232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78318.7 LOAD: AVG 0.300254 MAX 0.320232 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78318.7 LOAD: AVG 0.300254 MAX 0.318191 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78318.7 LDB: =============== DONE WITH MIGRATION ================ 78318.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49927000 595.915 186.041 -193.455 186.041 -23.1332 -103.177 -193.455 -103.177 -315.968 GPRESSURE: 49927000 447.502 199.084 -319.81 227.166 104.993 -40.4363 -131.41 -26.2904 -188.916 PRESSAVG: 49927000 29.857 -9.80953 -36.5017 -9.80953 9.92762 4.19406 -36.5017 4.19406 22.112 GPRESSAVG: 49927000 28.6766 -11.2746 -37.8155 -11.9569 9.25454 2.80156 -37.3743 5.59573 21.9078 TIMING: 49927000 CPU: 78317.3, 0.00893265/step Wall: 78317.3, 0.00893265/step, 0.181134 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49927000 1880.5990 10307.7945 6895.7301 81.1915 -67850.5558 -517.5875 0.0000 0.0000 21931.5130 -27271.3152 309.9253 -49202.8281 -27100.7371 310.3640 85.6045 121.1933 310076.6404 20.6322 19.9463 PRESSURE: 49927500 -896.568 -235.49 -278.215 -235.49 534.424 538.102 -278.215 538.102 -271.833 GPRESSURE: 49927500 -785.163 -303.578 -303.316 -414.722 384.307 458.092 -149.219 341.012 -272.18 PRESSAVG: 49927500 3.84932 19.7906 -35.6974 19.7906 34.9145 -0.580244 -35.6974 -0.580244 -3.87624 GPRESSAVG: 49927500 4.0452 20.2794 -36.0532 20.4649 32.8305 1.40788 -34.8796 -1.96646 -4.13973 TIMING: 49927500 CPU: 78321.7, 0.0088473/step Wall: 78321.7, 0.0088473/step, 0.178175 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49927500 1856.8834 10419.7062 6880.2854 86.9147 -67622.1250 -790.5533 0.0000 0.0000 21765.7334 -27403.1552 307.5826 -49168.8885 -27222.3458 308.9389 -211.3254 -224.3453 310322.2878 11.6292 10.9120 PRESSURE: 49928000 15.9706 109.617 62.1725 109.617 31.092 -376.488 62.1725 -376.488 -99.1748 GPRESSURE: 49928000 -31.1721 2.95582 2.06405 135.654 127.645 -395.446 -28.3067 -446.045 -61.6537 PRESSAVG: 49928000 53.161 9.36185 28.2958 9.36185 -11.005 24.9116 28.2958 24.9116 -10.9924 GPRESSAVG: 49928000 51.9493 7.85217 29.8326 7.28709 -12.1051 24.4272 30.2769 23.6404 -9.66743 TIMING: 49928000 CPU: 78326.1, 0.00888703/step Wall: 78326.1, 0.00888703/step, 0.177741 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49928000 1946.5023 10460.7315 6882.3524 86.8482 -67729.2155 -671.6043 0.0000 0.0000 21864.5654 -27159.8201 308.9792 -49024.3855 -27001.4682 310.5380 -17.3708 11.6064 311583.6943 10.3879 10.0589 PRESSURE: 49928500 266.07 316.515 -28.8342 316.515 -223.817 16.3909 -28.8342 16.3909 -547.719 GPRESSURE: 49928500 155.594 144.973 -38.0916 277.401 -25.5549 183.156 32.4349 -47.2907 -574.534 PRESSAVG: 49928500 10.3714 57.998 44.887 57.998 29.0441 -23.6033 44.887 -23.6033 -6.88924 GPRESSAVG: 49928500 12.2725 59.1584 44.106 57.3364 31.2842 -24.1379 45.8572 -24.2003 -7.22958 TIMING: 49928500 CPU: 78330.6, 0.00886813/step Wall: 78330.6, 0.00886812/step, 0.176131 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49928500 1918.3432 10427.9314 6848.8355 88.0576 -67950.7354 -531.3788 0.0000 0.0000 21973.3898 -27225.5567 310.5171 -49198.9465 -27055.1632 310.1092 -168.4885 -148.1651 310913.4451 10.8421 12.1090 LDB: ============= START OF LOAD BALANCING ============== 78332.5 LDB: ============== END OF LOAD BALANCING =============== 78332.5 LDB: =============== DONE WITH MIGRATION ================ 78332.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78332.9 LDB: Largest compute 113 load 0.039580 is 13.1% of average load 0.301406 LDB: Average compute 0.011359 is 3.8% of average load 0.301406 LDB: TIME 78332.9 LOAD: AVG 0.301406 MAX 0.324432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78332.9 LOAD: AVG 0.301406 MAX 0.324432 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78332.9 LOAD: AVG 0.301406 MAX 0.319291 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78332.9 LDB: =============== DONE WITH MIGRATION ================ 78332.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49929000 451.872 -206.177 12.2893 -206.177 7.5923 -50.41 12.2893 -50.41 81.6427 GPRESSURE: 49929000 159.692 -122.861 117.977 -354.286 166.785 -155.917 -182.404 -41.0288 357.18 PRESSAVG: 49929000 28.9467 76.4993 13.7074 76.4993 -43.2519 11.2821 13.7074 11.2821 8.77657 GPRESSAVG: 49929000 29.4726 76.4535 12.3769 78.2584 -43.848 13.0273 13.4018 11.659 9.19582 TIMING: 49929000 CPU: 78335, 0.0088821/step Wall: 78335, 0.00888211/step, 0.175175 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49929000 1776.6034 10241.4555 6899.4856 77.4061 -67571.8818 -703.9864 0.0000 0.0000 21865.2000 -27415.7175 308.9882 -49280.9175 -27242.5290 309.9858 180.3689 227.8854 312599.2314 -1.8429 -1.7265 PRESSURE: 49929500 -121.674 14.066 -3.13462 14.066 352.331 -65.1376 -3.13462 -65.1376 -669.389 GPRESSURE: 49929500 -135.463 -51.5375 -61.9189 28.3108 307.112 31.7111 227.273 23.7935 -579.404 PRESSAVG: 49929500 18.293 -15.0031 40.1137 -15.0031 21.8124 -32.2923 40.1137 -32.2923 -8.3554 GPRESSAVG: 49929500 19.1061 -15.3739 41.5224 -16.102 22.6843 -32.9773 38.1626 -31.0041 -9.09508 TIMING: 49929500 CPU: 78339.4, 0.00883041/step Wall: 78339.4, 0.0088304/step, 0.172929 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49929500 1897.0523 10379.1399 6811.5517 84.3575 -67674.3296 -799.3776 0.0000 0.0000 21887.5735 -27414.0323 309.3044 -49301.6058 -27234.9233 310.4473 -146.2441 -135.9183 311772.2701 10.5833 10.8984 WRITING COORDINATES TO DCD FILE AT STEP 49930000 WRITING COORDINATES TO RESTART FILE AT STEP 49930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49930000 -653.966 291.77 199.848 291.77 -645.018 124.666 199.848 124.666 -247.282 GPRESSURE: 49930000 -708.053 154.313 145.82 433.008 -537.6 217.578 138.438 -248.233 -269.556 PRESSAVG: 49930000 -0.20482 37.1552 35.6198 37.1552 -5.54217 62.1333 35.6198 62.1333 23.1214 GPRESSAVG: 49930000 0.94647 36.9792 36.2652 36.4918 -4.23099 61.0617 34.0387 61.9148 23.4699 TIMING: 49930000 CPU: 78344, 0.00906464/step Wall: 78344, 0.00906464/step, 0.176257 hours remaining, 3775.800781 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: 49930000 1861.5589 10314.0726 6832.6262 81.5851 -67433.7061 -791.3265 0.0000 0.0000 21948.4945 -27186.6954 310.1653 -49135.1899 -27005.3799 309.5409 -515.4220 -505.0698 312764.9480 5.7915 6.7285 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49930000 LDB: ============= START OF LOAD BALANCING ============== 78346.8 LDB: ============== END OF LOAD BALANCING =============== 78346.8 LDB: =============== DONE WITH MIGRATION ================ 78346.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78347.1 LDB: Largest compute 116 load 0.041081 is 13.7% of average load 0.298793 LDB: Average compute 0.011301 is 3.8% of average load 0.298793 LDB: TIME 78347.1 LOAD: AVG 0.298793 MAX 0.320232 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78347.1 LOAD: AVG 0.298793 MAX 0.320232 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78347.1 LOAD: AVG 0.298793 MAX 0.316437 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78347.1 LDB: =============== DONE WITH MIGRATION ================ 78347.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49930500 161.176 -259.435 185.802 -259.435 -848.331 119.544 185.802 119.544 -188.79 GPRESSURE: 49930500 163.936 -44.9672 154.736 -36.8105 -765.455 -9.36668 138.276 198.811 -152.516 PRESSAVG: 49930500 91.098 46.2727 29.9869 46.2727 -89.756 -22.1548 29.9869 -22.1548 -32.5321 GPRESSAVG: 49930500 89.8337 47.5879 28.0038 46.5582 -90.023 -21.5358 32.5187 -23.3074 -32.2921 TIMING: 49930500 CPU: 78348.4, 0.00885345/step Wall: 78348.4, 0.00885345/step, 0.170921 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49930500 1870.9430 10446.0959 6884.1450 84.4598 -67919.1834 -507.9801 0.0000 0.0000 21919.7683 -27221.7515 309.7593 -49141.5198 -27057.6512 310.5782 -291.9817 -251.3448 311535.8249 -10.3967 -10.8271 PRESSURE: 49931000 -352.609 -192.333 -47.8945 -192.333 16.1936 -156.502 -47.8945 -156.502 -242.999 GPRESSURE: 49931000 -270.133 -85.9344 -151.283 17.1127 -5.74727 -113.152 114.406 69.9292 -234.644 PRESSAVG: 49931000 38.265 15.8116 -35.3573 15.8116 -18.8931 -20.9967 -35.3573 -20.9967 2.35813 GPRESSAVG: 49931000 38.4764 16.5935 -34.7893 17.0749 -18.7264 -17.7872 -36.4248 -20.1028 2.43933 TIMING: 49931000 CPU: 78352.8, 0.00886944/step Wall: 78352.8, 0.00886944/step, 0.169998 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49931000 1921.3157 10344.0810 6923.3236 73.0177 -67850.3892 -596.4535 0.0000 0.0000 22089.7666 -27095.3379 312.1616 -49185.1046 -26923.7274 311.2969 -193.1383 -170.1746 309823.5285 7.2433 7.3964 PRESSURE: 49931500 -675.139 301.127 64.8309 301.127 -342.455 33.7213 64.8309 33.7213 -196.672 GPRESSURE: 49931500 -663.829 123.054 -16.0162 158.818 -219.262 3.52397 0.145894 -4.35091 -249.255 PRESSAVG: 49931500 -11.8974 6.09864 14.5501 6.09864 72.484 24.4652 14.5501 24.4652 -1.95906 GPRESSAVG: 49931500 -10.9726 5.59681 14.8411 5.02259 71.3541 24.0131 16.6976 25.6108 -3.49485 TIMING: 49931500 CPU: 78357.3, 0.00892539/step Wall: 78357.3, 0.00892539/step, 0.16983 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49931500 1879.9209 10277.3467 6866.0409 88.0396 -67518.5902 -854.7362 0.0000 0.0000 21822.2157 -27439.7626 308.3807 -49261.9783 -27266.9946 310.5693 -404.7551 -377.4487 311760.6704 19.5425 18.9622 LDB: ============= START OF LOAD BALANCING ============== 78361 LDB: ============== END OF LOAD BALANCING =============== 78361 LDB: =============== DONE WITH MIGRATION ================ 78361 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78361.3 LDB: Largest compute 2536 load 0.038529 is 12.9% of average load 0.299288 LDB: Average compute 0.011314 is 3.8% of average load 0.299288 LDB: TIME 78361.3 LOAD: AVG 0.299288 MAX 0.327851 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78361.4 LOAD: AVG 0.299288 MAX 0.327851 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78361.4 LOAD: AVG 0.299288 MAX 0.314874 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78361.4 LDB: =============== DONE WITH MIGRATION ================ 78361.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49932000 -222.996 278.686 -90.1699 278.686 -457.461 426.473 -90.1699 426.473 216.45 GPRESSURE: 49932000 -170.693 240.064 -120.786 359.244 -253.079 340.04 56.8769 358.109 -4.24693 PRESSAVG: 49932000 7.12893 24.4992 31.7594 24.4992 -42.8227 -2.61288 31.7594 -2.61288 -25.0249 GPRESSAVG: 49932000 4.9167 23.8481 32.8779 27.0215 -42.4265 -3.01898 31.4388 -4.33203 -26.3429 TIMING: 49932000 CPU: 78361.7, 0.00884671/step Wall: 78361.7, 0.00884671/step, 0.167104 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49932000 1833.5125 10359.2561 6850.5110 81.9096 -67835.0207 -581.4448 0.0000 0.0000 21960.6381 -27330.6382 310.3369 -49291.2763 -27151.1158 308.4484 -154.6690 -142.6730 310863.8576 -20.2396 -21.2842 PRESSURE: 49932500 248.189 -356.677 -177.073 -356.677 319.341 12.2184 -177.073 12.2184 -406.175 GPRESSURE: 49932500 270.945 -249.707 -275.353 -377.42 314.211 245.23 -337.429 125.387 -407.369 PRESSAVG: 49932500 -10.2115 80.5978 19.3884 80.5978 24.325 4.88316 19.3884 4.88316 -16.0516 GPRESSAVG: 49932500 -11.462 81.1001 17.7395 79.0891 22.9647 3.89014 19.6872 4.92002 -13.5929 TIMING: 49932500 CPU: 78366.1, 0.00889307/step Wall: 78366.1, 0.00889307/step, 0.166745 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49932500 1859.5737 10359.0340 6865.8973 71.3795 -67781.6956 -506.6512 0.0000 0.0000 21995.8141 -27136.6483 310.8340 -49132.4624 -26953.8723 309.6699 53.7851 59.2622 310309.5540 -0.6460 -0.6967 PRESSURE: 49933000 505.453 -72.1786 -42.6242 -72.1786 -30.395 -133.798 -42.6242 -133.798 247.005 GPRESSURE: 49933000 412.221 50.6346 23.5166 -94.5429 100.266 -77.2309 -249.527 -273.441 225.644 PRESSAVG: 49933000 2.14179 61.0357 75.1934 61.0357 25.0157 8.31628 75.1934 8.31628 -15.8981 GPRESSAVG: 49933000 2.5454 60.6664 76.6107 60.4819 23.4822 10.4602 76.2802 8.72494 -18.4804 TIMING: 49933000 CPU: 78370.6, 0.00892859/step Wall: 78370.6, 0.00892859/step, 0.166171 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49933000 1857.3679 10338.1433 6890.9177 83.0869 -67728.4117 -538.3535 0.0000 0.0000 21761.8189 -27335.4306 307.5273 -49097.2495 -27159.7832 310.2724 240.6876 246.0437 310298.5899 3.7531 2.5157 LDB: ============= START OF LOAD BALANCING ============== 78375.2 LDB: ============== END OF LOAD BALANCING =============== 78375.2 LDB: =============== DONE WITH MIGRATION ================ 78375.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78375.6 LDB: Largest compute 113 load 0.041167 is 13.7% of average load 0.299931 LDB: Average compute 0.011359 is 3.8% of average load 0.299931 LDB: TIME 78375.6 LOAD: AVG 0.299931 MAX 0.321165 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78375.6 LOAD: AVG 0.299931 MAX 0.321165 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78375.6 LOAD: AVG 0.299931 MAX 0.317613 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78375.6 LDB: =============== DONE WITH MIGRATION ================ 78375.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49933500 -313.083 287.194 113.79 287.194 -226.752 2.89529 113.79 2.89529 84.9529 GPRESSURE: 49933500 -206.611 281.965 129.589 208.13 -222.452 16.211 231.149 -93.8185 34.8632 PRESSAVG: 49933500 93.4585 22.4875 44.4894 22.4875 -87.9629 -45.7647 44.4894 -45.7647 -11.2537 GPRESSAVG: 49933500 93.2957 20.7426 44.6346 22.4112 -87.5065 -47.4987 40.5156 -45.7992 -10.5672 TIMING: 49933500 CPU: 78375.1, 0.00890898/step Wall: 78375.1, 0.00890897/step, 0.164569 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49933500 1901.9931 10453.6892 6901.0809 75.4878 -67595.2802 -644.6132 0.0000 0.0000 21913.7759 -26993.8666 309.6746 -48907.6425 -26828.6414 310.4039 -151.6272 -131.4002 311259.4426 -1.9194 -1.5927 PRESSURE: 49934000 700.131 -64.4289 94.5851 -64.4289 956.689 -222.752 94.5851 -222.752 180.901 GPRESSURE: 49934000 614.838 -151.526 -83.3065 -113.613 882.48 -109.214 167.108 -210.756 321.113 PRESSAVG: 49934000 -33.5962 45.8633 38.5964 45.8633 -17.9274 -21.8094 38.5964 -21.8094 -12.8375 GPRESSAVG: 49934000 -34.2582 46.6365 38.1118 45.3955 -17.298 -22.4869 41.2423 -22.1278 -12.0885 TIMING: 49934000 CPU: 78379.5, 0.00880555/step Wall: 78379.5, 0.00880555/step, 0.161435 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49934000 1900.2472 10362.9021 6884.1456 90.9312 -68039.7125 -318.7381 0.0000 0.0000 22077.5281 -27042.6963 311.9887 -49120.2245 -26873.3015 312.0721 612.5736 606.1437 311122.9789 -21.4537 -21.2149 PRESSURE: 49934500 91.1251 99.141 394.563 99.141 168.853 -289.821 394.563 -289.821 -297.484 GPRESSURE: 49934500 273.715 180.588 191.061 204.096 76.8592 -187.604 245.112 -203.773 -293.683 PRESSAVG: 49934500 28.1143 43.6045 41.506 43.6045 -0.611412 31.208 41.506 31.208 7.79581 GPRESSAVG: 49934500 27.5975 44.0679 41.9257 42.9225 0.690049 33.9924 41.7094 30.7712 6.44883 TIMING: 49934500 CPU: 78383.9, 0.00886695/step Wall: 78383.9, 0.00886695/step, 0.161329 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49934500 1891.4832 10432.3517 6882.9650 74.3792 -67680.8614 -683.6585 0.0000 0.0000 21939.1941 -27144.1466 310.0338 -49083.3408 -26975.6000 310.9203 -12.5019 18.9639 311366.0998 11.7662 11.5788 LDB: ============= START OF LOAD BALANCING ============== 78389.4 LDB: ============== END OF LOAD BALANCING =============== 78389.4 LDB: =============== DONE WITH MIGRATION ================ 78389.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78389.7 LDB: Largest compute 2560 load 0.040740 is 13.6% of average load 0.299284 LDB: Average compute 0.011299 is 3.8% of average load 0.299284 LDB: TIME 78389.7 LOAD: AVG 0.299284 MAX 0.324729 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78389.7 LOAD: AVG 0.299284 MAX 0.324729 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78389.7 LOAD: AVG 0.299284 MAX 0.317105 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78389.7 LDB: =============== DONE WITH MIGRATION ================ 78389.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49935000 WRITING COORDINATES TO RESTART FILE AT STEP 49935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49935000 169.079 -134.579 -122.585 -134.579 352.514 29.058 -122.585 29.058 33.9872 GPRESSURE: 49935000 172.812 -45.7914 -3.21102 -322.736 460.987 93.892 -204.985 200.954 -34.7373 PRESSAVG: 49935000 -0.197696 -4.09119 54.7426 -4.09119 28.2465 45.1924 54.7426 45.1924 16.7936 GPRESSAVG: 49935000 1.62794 -4.29076 56.1628 -5.1507 26.0296 44.6062 54.798 45.7603 16.7406 TIMING: 49935000 CPU: 78388.3, 0.00887853/step Wall: 78388.3, 0.00887853/step, 0.160307 hours remaining, 3775.800781 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: 49935000 1853.7093 10387.2652 6933.8902 87.4942 -67965.6128 -519.7232 0.0000 0.0000 21963.3979 -27259.5792 310.3759 -49222.9771 -27084.7203 310.3454 185.1936 199.6871 312179.6762 14.9475 14.7994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49935000 PRESSURE: 49935500 -1080.59 34.5958 -416.24 34.5958 -805.304 58.7458 -416.24 58.7458 -71.0564 GPRESSURE: 49935500 -866.262 184.517 -318.895 -165.731 -816.041 133.545 -291.605 23.0651 -186.809 PRESSAVG: 49935500 31.0234 -27.9746 19.8596 -27.9746 -35.0738 15.6062 19.8596 15.6062 0.938857 GPRESSAVG: 49935500 29.7499 -27.9873 17.4366 -27.5193 -34.6219 16.9763 20.0339 13.0979 0.78719 TIMING: 49935500 CPU: 78392.8, 0.00897919/step Wall: 78392.8, 0.00897919/step, 0.160877 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49935500 1871.7941 10200.4316 6896.9900 81.2053 -67799.4811 -624.1185 0.0000 0.0000 21855.7705 -27517.4081 308.8549 -49373.1787 -27349.0462 308.4736 -652.3176 -623.0370 311061.4881 -1.0372 -1.3616 PRESSURE: 49936000 -190.894 262.053 606.803 262.053 -282.708 106.953 606.803 106.953 159.07 GPRESSURE: 49936000 -226.996 11.4946 455.604 -37.5776 -110.833 295.561 329.515 100.584 -33.2149 PRESSAVG: 49936000 -78.7449 -13.052 12.2737 -13.052 53.5629 -45.3101 12.2737 -45.3101 -15.8608 GPRESSAVG: 49936000 -77.7657 -10.5596 12.7856 -12.1604 55.4536 -45.5565 9.26772 -45.5081 -17.1353 TIMING: 49936000 CPU: 78397.3, 0.00892247/step Wall: 78397.3, 0.00892247/step, 0.158622 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49936000 1930.3799 10443.5739 6855.4411 79.0780 -67832.4664 -520.1093 0.0000 0.0000 21748.8805 -27295.2224 307.3444 -49044.1028 -27122.1811 309.5929 -104.8441 -123.6814 311813.8565 -13.6809 -13.1491 PRESSURE: 49936500 -171.597 136.406 133.262 136.406 -11.3354 -126.89 133.262 -126.89 -483.313 GPRESSURE: 49936500 -284.035 153.467 17.5012 79.7203 155.262 -277.737 291.147 -250.534 -425.518 PRESSAVG: 49936500 28.5746 10.1796 68.053 10.1796 32.2212 10.7555 68.053 10.7555 17.555 GPRESSAVG: 49936500 28.1694 12.4408 66.7459 7.76452 32.3781 7.93598 70.3714 11.6914 16.7249 TIMING: 49936500 CPU: 78401.8, 0.00895073/step Wall: 78401.8, 0.00895073/step, 0.157881 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49936500 1880.6751 10266.5442 6834.1903 77.8270 -68136.8301 -392.4615 0.0000 0.0000 21969.9207 -27500.1343 310.4680 -49470.0550 -27324.8653 309.4950 -222.0819 -184.7637 310313.6853 26.1170 25.7575 LDB: ============= START OF LOAD BALANCING ============== 78403.7 LDB: ============== END OF LOAD BALANCING =============== 78403.7 LDB: =============== DONE WITH MIGRATION ================ 78403.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78404.1 LDB: Largest compute 113 load 0.040791 is 13.5% of average load 0.301132 LDB: Average compute 0.011376 is 3.8% of average load 0.301132 LDB: TIME 78404.1 LOAD: AVG 0.301132 MAX 0.326111 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78404.1 LOAD: AVG 0.301132 MAX 0.326111 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78404.1 LOAD: AVG 0.301132 MAX 0.318789 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78404.1 LDB: =============== DONE WITH MIGRATION ================ 78404.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49937000 -254.957 -273.511 -99.1464 -273.511 -37.3347 109.257 -99.1464 109.257 -219.025 GPRESSURE: 49937000 -142.803 -147.683 17.0808 -329.144 -86.0981 169.718 -80.7452 126.258 -325.846 PRESSAVG: 49937000 -47.2114 28.6388 94.5044 28.6388 60.9568 -36.5883 94.5044 -36.5883 12.787 GPRESSAVG: 49937000 -45.3531 28.7497 95.8276 30.0556 61.3367 -35.9382 92.9282 -36.4017 12.1858 TIMING: 49937000 CPU: 78406.2, 0.00893194/step Wall: 78406.2, 0.00893194/step, 0.156309 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49937000 1906.7435 10536.8116 6869.7803 89.1030 -67945.6338 -556.7900 0.0000 0.0000 21713.8749 -27386.1106 306.8497 -49099.9854 -27223.8301 309.7606 -170.4390 -184.9159 310711.7686 8.8441 9.3898 PRESSURE: 49937500 10.588 -300.812 382.267 -300.812 -252.25 88.4288 382.267 88.4288 374.82 GPRESSURE: 49937500 -25.9 -181.534 550.533 -363.458 -164.036 68.4181 390.486 35.0085 339.163 PRESSAVG: 49937500 5.86116 33.4648 58.6339 33.4648 -24.8741 0.899362 58.6339 0.899362 -26.757 GPRESSAVG: 49937500 6.11461 32.2082 55.8567 33.7962 -23.4497 1.65018 59.0927 -2.05145 -27.6519 TIMING: 49937500 CPU: 78410.7, 0.00888047/step Wall: 78410.7, 0.00888047/step, 0.154175 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49937500 1891.6297 10279.0497 6838.3936 86.9912 -67465.1759 -849.2735 0.0000 0.0000 21906.5228 -27311.8623 309.5721 -49218.3851 -27131.9016 309.5677 44.3860 49.7424 311531.2508 -15.2566 -14.9957 PRESSURE: 49938000 -529.185 -48.0713 -44.4235 -48.0713 215.509 58.5256 -44.4235 58.5256 -291.193 GPRESSURE: 49938000 -387.142 -164.979 13.7711 -20.1693 125.032 -99.9235 7.34998 -22.1567 -337.978 PRESSAVG: 49938000 -17.2706 69.0398 48.7266 69.0398 71.0195 -16.0197 48.7266 -16.0197 -32.3971 GPRESSAVG: 49938000 -17.7228 69.4866 49.2839 65.4169 71.0941 -15.9858 45.3529 -15.2062 -31.1983 TIMING: 49938000 CPU: 78415.1, 0.00880567/step Wall: 78415.1, 0.00880567/step, 0.151653 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49938000 1882.9154 10293.8446 6840.0554 79.2977 -67582.2212 -586.3728 0.0000 0.0000 21881.5749 -27190.9059 309.2196 -49072.4808 -27018.8437 310.2626 -201.6229 -200.0291 311857.2647 7.1173 7.3910 LDB: ============= START OF LOAD BALANCING ============== 78417.9 LDB: ============== END OF LOAD BALANCING =============== 78417.9 LDB: =============== DONE WITH MIGRATION ================ 78417.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78418.3 LDB: Largest compute 280 load 0.040448 is 13.5% of average load 0.299406 LDB: Average compute 0.011302 is 3.8% of average load 0.299406 LDB: TIME 78418.3 LOAD: AVG 0.299406 MAX 0.32064 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78418.3 LOAD: AVG 0.299406 MAX 0.32064 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78418.3 LOAD: AVG 0.299406 MAX 0.317147 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78418.3 LDB: =============== DONE WITH MIGRATION ================ 78418.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49938500 -414.925 182.607 -250.849 182.607 -358.836 279.443 -250.849 279.443 346.398 GPRESSURE: 49938500 -228.503 -82.8062 -190.704 465.336 -389.558 210.099 -180.291 223.039 246.678 PRESSAVG: 49938500 -85.1991 20.406 74.9638 20.406 65.0256 -21.6592 74.9638 -21.6592 4.97421 GPRESSAVG: 49938500 -84.5643 22.7172 74.8885 23.4326 65.5876 -20.8116 78.1133 -20.6032 1.23635 TIMING: 49938500 CPU: 78419.5, 0.00887848/step Wall: 78419.5, 0.00887848/step, 0.151674 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49938500 1840.4938 10381.4893 6885.7288 73.6595 -67784.4761 -563.3896 0.0000 0.0000 21922.9852 -27243.5092 309.8048 -49166.4944 -27076.5499 309.7234 -142.4545 -123.7945 313339.3361 -5.0664 -5.9135 PRESSURE: 49939000 -471.677 -30.8132 8.63479 -30.8132 -407.445 -184.184 8.63479 -184.184 -562.085 GPRESSURE: 49939000 -284.52 23.2611 -9.80065 59.3829 -571.816 -47.067 155.524 -43.3516 -463.697 PRESSAVG: 49939000 -28.216 63.7485 25.4585 63.7485 28.6018 41.3078 25.4585 41.3078 -5.33553 GPRESSAVG: 49939000 -27.7513 63.2176 26.7475 63.1057 28.8101 41.6858 23.266 41.0988 -3.54636 TIMING: 49939000 CPU: 78423.9, 0.00879237/step Wall: 78423.9, 0.00879237/step, 0.148982 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49939000 1848.7567 10239.2357 6917.3829 78.6596 -67449.7056 -691.3193 0.0000 0.0000 22000.4646 -27056.5253 310.8997 -49056.9900 -26882.2783 310.5210 -480.4024 -440.0108 312437.6819 -1.6499 -0.8292 PRESSURE: 49939500 332.443 186.425 8.76042 186.425 191.417 -373.781 8.76042 -373.781 -412.846 GPRESSURE: 49939500 272.058 257.749 -138.535 133.279 268.196 -298.526 -39.924 -362.787 -340.265 PRESSAVG: 49939500 68.5993 -2.2628 61.1621 -2.2628 -37.2474 -26.7693 61.1621 -26.7693 -17.6082 GPRESSAVG: 49939500 67.4469 -2.28948 61.1174 -3.01822 -36.1676 -27.6692 61.2109 -24.1183 -16.8179 TIMING: 49939500 CPU: 78428.3, 0.00877995/step Wall: 78428.3, 0.00877995/step, 0.147552 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49939500 1882.5006 10108.0977 6895.1698 75.9037 -67533.1908 -549.8305 0.0000 0.0000 21924.6647 -27196.6849 309.8285 -49121.3495 -27035.7229 310.3679 37.0048 66.6631 311770.8377 4.5812 4.8205 LDB: ============= START OF LOAD BALANCING ============== 78432 LDB: ============== END OF LOAD BALANCING =============== 78432 LDB: =============== DONE WITH MIGRATION ================ 78432 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78432.4 LDB: Largest compute 280 load 0.040321 is 13.4% of average load 0.299848 LDB: Average compute 0.011356 is 3.8% of average load 0.299848 LDB: TIME 78432.4 LOAD: AVG 0.299848 MAX 0.325421 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78432.4 LOAD: AVG 0.299848 MAX 0.325421 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78432.4 LOAD: AVG 0.299848 MAX 0.3176 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78432.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78432.4 WRITING COORDINATES TO DCD FILE AT STEP 49940000 WRITING COORDINATES TO RESTART FILE AT STEP 49940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49940000 266.327 181.629 97.0554 181.629 -274.802 211.532 97.0554 211.532 70.1904 GPRESSURE: 49940000 190.341 27.8975 25.1246 204.343 -133.145 38.8366 207.616 221.833 36.9381 PRESSAVG: 49940000 23.2956 -2.02617 18.4663 -2.02617 31.5778 -26.2697 18.4663 -26.2697 -12.5844 GPRESSAVG: 49940000 22.5811 -2.8903 19.0699 -1.25062 32.6755 -26.0268 18.6545 -26.183 -12.3347 TIMING: 49940000 CPU: 78432.7, 0.0088331/step Wall: 78432.7, 0.00883311/step, 0.147218 hours remaining, 3775.800781 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: 49940000 1847.9530 10280.2854 6837.3991 75.6686 -67656.7469 -695.6109 0.0000 0.0000 22055.9570 -27255.0947 311.6839 -49311.0517 -27077.3180 310.6143 20.5716 31.3781 311154.9013 14.0963 14.3073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49940000 PRESSURE: 49940500 377.303 117.068 43.1707 117.068 -809.29 83.2106 43.1707 83.2106 -283.294 GPRESSURE: 49940500 400.771 188.067 -35.3552 126.713 -664.072 -44.2499 103.395 -38.4235 -366.097 PRESSAVG: 49940500 0.0411024 29.356 31.3911 29.356 -1.58176 -2.00058 31.3911 -2.00058 9.47004 GPRESSAVG: 49940500 1.46861 31.1256 32.6673 28.0538 -0.420477 -0.600518 33.1005 -4.87297 8.16329 TIMING: 49940500 CPU: 78437.1, 0.00878414/step Wall: 78437.1, 0.00878413/step, 0.145182 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49940500 1822.5415 10176.0990 6819.7310 88.8812 -67726.3300 -615.2093 0.0000 0.0000 22267.4890 -27166.7977 314.6731 -49434.2866 -26995.0678 310.7396 -238.4271 -209.7996 311973.5484 2.6431 3.0705 PRESSURE: 49941000 -645.525 41.3798 162.353 41.3798 -205.462 -307.436 162.353 -307.436 -404 GPRESSURE: 49941000 -535.776 108.406 286.174 91.5287 -130.552 -128.439 147.724 -320.805 -530.598 PRESSAVG: 49941000 72.3969 35.3831 47.5881 35.3831 -36.2672 28.021 47.5881 28.021 -35.8797 GPRESSAVG: 49941000 71.5219 34.4183 47.2144 35.7801 -34.1024 27.4364 46.8502 29.1223 -36.7751 TIMING: 49941000 CPU: 78441.5, 0.00876046/step Wall: 78441.5, 0.00876046/step, 0.143574 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49941000 1845.3631 10403.5970 6842.4886 74.3312 -67527.0535 -767.0534 0.0000 0.0000 21944.9770 -27183.3501 310.1156 -49128.3271 -27008.9321 310.0245 -418.3286 -398.9757 311720.5592 0.0834 0.2148 LDB: ============= START OF LOAD BALANCING ============== 78446.1 LDB: ============== END OF LOAD BALANCING =============== 78446.1 LDB: =============== DONE WITH MIGRATION ================ 78446.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78446.4 LDB: Largest compute 280 load 0.042163 is 14.1% of average load 0.299688 LDB: Average compute 0.011325 is 3.8% of average load 0.299688 LDB: TIME 78446.4 LOAD: AVG 0.299688 MAX 0.322656 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78446.5 LOAD: AVG 0.299688 MAX 0.322656 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78446.5 LOAD: AVG 0.299688 MAX 0.317326 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78446.5 LDB: =============== DONE WITH MIGRATION ================ 78446.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49941500 -264.451 -43.7207 -22.4371 -43.7207 -378.962 -158.927 -22.4371 -158.927 -341.929 GPRESSURE: 49941500 -81.2313 -121.756 -23.141 42.104 -433.185 -59.7282 118.733 -90.0321 -369.449 PRESSAVG: 49941500 4.27251 41.0399 29.9523 41.0399 -51.6893 0.878853 29.9523 0.878853 11.7395 GPRESSAVG: 49941500 4.52848 40.367 28.4515 40.9969 -53.5241 0.165559 31.5917 -0.905446 13.0657 TIMING: 49941500 CPU: 78445.9, 0.00885741/step Wall: 78445.9, 0.00885741/step, 0.143933 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49941500 1817.6847 10256.5423 6838.9291 78.9913 -67649.7499 -753.5359 0.0000 0.0000 22010.6649 -27400.4734 311.0438 -49411.1383 -27231.1198 309.5345 -328.4475 -294.6218 310112.4026 -11.8924 -11.9766 PRESSURE: 49942000 -434.041 -227.025 273.067 -227.025 384.054 241.447 273.067 241.447 342.078 GPRESSURE: 49942000 -355.046 -111.745 241.014 -209.747 357.424 272.592 129.451 227.024 413.073 PRESSAVG: 49942000 73.648 2.42575 -21.7417 2.42575 -80.9813 -7.76431 -21.7417 -7.76431 22.0873 GPRESSAVG: 49942000 73.207 0.779762 -22.2157 4.24576 -81.3291 -7.97872 -22.5331 -5.42585 21.396 TIMING: 49942000 CPU: 78450.3, 0.00883057/step Wall: 78450.3, 0.00883057/step, 0.14227 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49942000 1862.5044 10166.7653 6855.8518 89.8950 -67747.0009 -620.5372 0.0000 0.0000 21872.2853 -27520.2362 309.0883 -49392.5216 -27348.0083 309.1611 97.3637 138.4836 311948.9644 4.9180 4.4246 PRESSURE: 49942500 -287.429 120.648 327.817 120.648 -901.647 166.543 327.817 166.543 -315.82 GPRESSURE: 49942500 -211.217 222.591 296.292 -98.1415 -854.936 138.024 353.242 140.959 -367.449 PRESSAVG: 49942500 -36.9967 29.781 59.4182 29.781 -43.1355 58.9082 59.4182 58.9082 11.7233 GPRESSAVG: 49942500 -37.0722 30.3522 60.2438 30.1688 -44.0389 59.5373 58.5518 58.4117 12.8382 TIMING: 49942500 CPU: 78454.7, 0.00874622/step Wall: 78454.7, 0.00874622/step, 0.139697 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49942500 1882.0411 10370.4001 6837.1305 83.4291 -67763.6627 -660.1607 0.0000 0.0000 21826.9421 -27423.8806 308.4475 -49250.8227 -27251.2385 309.2004 -501.6319 -477.8672 311613.7352 -22.8030 -22.7576 LDB: ============= START OF LOAD BALANCING ============== 78460.2 LDB: ============== END OF LOAD BALANCING =============== 78460.2 LDB: =============== DONE WITH MIGRATION ================ 78460.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78460.5 LDB: Largest compute 122 load 0.038538 is 12.9% of average load 0.299897 LDB: Average compute 0.011335 is 3.8% of average load 0.299897 LDB: TIME 78460.5 LOAD: AVG 0.299897 MAX 0.317541 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78460.5 LOAD: AVG 0.299897 MAX 0.317541 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78460.5 LOAD: AVG 0.299897 MAX 0.317541 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78460.5 LDB: =============== DONE WITH MIGRATION ================ 78460.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49943000 -203.152 182.976 -184.976 182.976 136.951 -213.222 -184.976 -213.222 -29.6326 GPRESSURE: 49943000 -176.375 56.8055 -7.55088 203.656 108.173 -92.2364 -60.0836 -126.438 8.60933 PRESSAVG: 49943000 55.2018 32.3912 70.7358 32.3912 -77.7447 34.4132 70.7358 34.4132 -11.5388 GPRESSAVG: 49943000 55.779 32.0416 70.9459 33.22 -79.8981 36.4877 71.2168 34.0828 -13.1742 TIMING: 49943000 CPU: 78459.1, 0.00881673/step Wall: 78459.1, 0.00881673/step, 0.139598 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49943000 1821.1259 10391.6932 6867.9318 76.7605 -67920.2337 -567.8294 0.0000 0.0000 21761.4654 -27569.0862 307.5223 -49330.5516 -27404.9669 309.0251 -31.9445 -19.8643 309990.8044 -11.3606 -12.4311 PRESSURE: 49943500 173.719 -0.940242 223.341 -0.940242 -31.9857 -316.222 223.341 -316.222 59.9091 GPRESSURE: 49943500 306.629 12.3842 223.672 -56.3134 -146.674 -167.735 243.624 -217.661 135.013 PRESSAVG: 49943500 47.1023 42.7055 19.4686 42.7055 -35.4358 -45.032 19.4686 -45.032 12.0426 GPRESSAVG: 49943500 46.4965 43.3017 16.6147 42.2361 -35.9782 -44.2604 20.3914 -46.251 13.4274 TIMING: 49943500 CPU: 78463.6, 0.00888129/step Wall: 78463.6, 0.00888129/step, 0.139387 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49943500 1889.8772 10266.5059 6827.1228 80.0390 -67974.5055 -448.4656 0.0000 0.0000 21880.7957 -27478.6305 309.2086 -49359.4261 -27299.7336 308.1344 67.2141 98.3227 311512.8038 7.9030 7.9819 PRESSURE: 49944000 868.04 -118.212 -381.699 -118.212 -96.674 128.631 -381.699 128.631 348.011 GPRESSURE: 49944000 867.099 -116.329 -447.836 -118.02 29.7458 -48.3897 -299.629 227.339 294.603 PRESSAVG: 49944000 15.0822 36.8347 17.0767 36.8347 0.734603 -10.5885 17.0767 -10.5885 3.45919 GPRESSAVG: 49944000 14.2986 37.5242 16.3051 35.4285 0.567092 -13.6251 21.2395 -9.82531 1.05479 TIMING: 49944000 CPU: 78468, 0.0088428/step Wall: 78468, 0.0088428/step, 0.137555 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49944000 1813.4762 10228.8910 6855.5878 78.6772 -68035.3228 -388.2969 0.0000 0.0000 22068.7789 -27378.2086 311.8651 -49446.9876 -27189.5958 308.8441 373.1258 397.1493 310134.7338 6.4253 5.3068 PRESSURE: 49944500 -139.219 -33.4911 -521.18 -33.4911 707.739 -151.64 -521.18 -151.64 238.987 GPRESSURE: 49944500 8.94643 -10.1777 -570.478 78.5194 551.06 -236.596 -306.801 -7.82365 358.865 PRESSAVG: 49944500 104.768 66.3642 20.9935 66.3642 -61.2666 -11.0078 20.9935 -11.0078 10.0549 GPRESSAVG: 49944500 103.026 67.364 22.2091 64.1964 -60.0655 -12.3295 19.7833 -10.6765 10.6409 TIMING: 49944500 CPU: 78472.4, 0.00880529/step Wall: 78472.4, 0.00880529/step, 0.135748 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49944500 1800.1669 10238.8282 6848.1055 75.6309 -68184.5186 -447.4243 0.0000 0.0000 21910.6783 -27758.5331 309.6309 -49669.2114 -27580.9494 309.1155 269.1688 306.2904 309789.9197 17.8521 17.8671 LDB: ============= START OF LOAD BALANCING ============== 78474.3 LDB: ============== END OF LOAD BALANCING =============== 78474.3 LDB: =============== DONE WITH MIGRATION ================ 78474.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78474.7 LDB: Largest compute 280 load 0.042153 is 14.0% of average load 0.301404 LDB: Average compute 0.011373 is 3.8% of average load 0.301404 LDB: TIME 78474.7 LOAD: AVG 0.301404 MAX 0.32345 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78474.7 LOAD: AVG 0.301404 MAX 0.32345 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78474.7 LOAD: AVG 0.301404 MAX 0.31895 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78474.7 LDB: =============== DONE WITH MIGRATION ================ 78474.7 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49945000 WRITING COORDINATES TO RESTART FILE AT STEP 49945000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49945000 508.072 406.505 534.284 406.505 344.702 -1.88803 534.284 -1.88803 410.784 GPRESSURE: 49945000 511.363 196.809 592.283 186.788 317.765 54.4326 317.078 84.1142 489.49 PRESSAVG: 49945000 -9.06703 13.7445 17.7831 13.7445 22.7405 19.402 17.7831 19.402 11.8427 GPRESSAVG: 49945000 -9.58328 15.5677 17.8724 14.9842 21.9161 20.0121 18.5231 18.2631 13.1356 TIMING: 49945000 CPU: 78476.9, 0.00895587/step Wall: 78476.9, 0.00895587/step, 0.136826 hours remaining, 3775.800781 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: 49945000 1800.6278 10414.5879 6893.2423 77.1499 -67902.1441 -543.3981 0.0000 0.0000 22015.3855 -27244.5488 311.1105 -49259.9343 -27071.9462 309.3661 421.1859 439.5397 311348.8269 8.5054 8.4895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49945000 PRESSURE: 49945500 281.341 24.1189 138.434 24.1189 140.996 -195.363 138.434 -195.363 503.868 GPRESSURE: 49945500 382.427 108.274 259.71 173.183 196.013 -205.899 321.17 -29.8016 406.78 PRESSAVG: 49945500 9.18491 32.3146 -25.935 32.3146 22.7618 -17.6214 -25.935 -17.6214 12.1672 GPRESSAVG: 49945500 8.08224 31.0594 -24.1708 32.8864 23.2468 -17.6862 -25.9083 -15.6836 12.325 TIMING: 49945500 CPU: 78481.3, 0.00885447/step Wall: 78481.3, 0.00885447/step, 0.134047 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49945500 1858.9016 10256.9741 6877.3936 87.8887 -67811.9214 -518.5705 0.0000 0.0000 21946.7653 -27302.5686 310.1408 -49249.3338 -27130.2601 310.0926 308.7350 328.4069 309828.7983 14.7046 14.5513 PRESSURE: 49946000 220.926 278.905 357.693 278.905 262.266 286.342 357.693 286.342 -189.381 GPRESSURE: 49946000 445.407 276.951 338.654 322.168 140.744 68.7125 441.833 340.616 -226.024 PRESSAVG: 49946000 38.7618 27.9053 -4.36834 27.9053 -31.8778 20.2926 -4.36834 20.2926 -33.0064 GPRESSAVG: 49946000 40.1215 28.5559 -5.18958 27.7951 -32.3277 19.3856 -1.63567 21.074 -33.2113 TIMING: 49946000 CPU: 78485.7, 0.00881267/step Wall: 78485.7, 0.00881267/step, 0.13219 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49946000 1924.9677 10316.5823 6903.4271 86.7253 -67807.7486 -592.8413 0.0000 0.0000 21889.9031 -27278.9844 309.3373 -49168.8875 -27114.2181 309.5784 97.9368 120.0423 310833.8710 -8.7075 -8.4725 LDB: ============= START OF LOAD BALANCING ============== 78488.5 LDB: ============== END OF LOAD BALANCING =============== 78488.5 LDB: =============== DONE WITH MIGRATION ================ 78488.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78488.9 LDB: Largest compute 280 load 0.040306 is 13.4% of average load 0.299746 LDB: Average compute 0.011360 is 3.8% of average load 0.299746 LDB: TIME 78488.9 LOAD: AVG 0.299746 MAX 0.325187 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78488.9 LOAD: AVG 0.299746 MAX 0.325187 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78488.9 LOAD: AVG 0.299746 MAX 0.316554 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78488.9 LDB: =============== DONE WITH MIGRATION ================ 78488.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49946500 -88.1633 -467.973 -279.453 -467.973 171.177 295.808 -279.453 295.808 201.787 GPRESSURE: 49946500 2.88344 -282.991 -263.25 -390.795 219.534 280.805 -119.63 235.819 73.4965 PRESSAVG: 49946500 45.0213 -49.2035 60.801 -49.2035 20.386 -12.865 60.801 -12.865 -3.77034 GPRESSAVG: 49946500 45.9981 -48.9476 62.585 -49.4275 20.558 -14.2106 59.2289 -13.4416 -3.77742 TIMING: 49946500 CPU: 78490.1, 0.00889313/step Wall: 78490.1, 0.00889313/step, 0.132162 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49946500 1885.9881 10387.1424 6868.6545 78.6920 -67706.5573 -635.8442 0.0000 0.0000 21793.8198 -27328.1048 307.9795 -49121.9246 -27164.2978 309.8245 94.9336 98.6380 311548.7973 20.5456 20.9262 PRESSURE: 49947000 -378.228 -112.755 131.468 -112.755 -142.181 -117.216 131.468 -117.216 238.551 GPRESSURE: 49947000 -445.826 -161.224 96.9346 -191.501 -117.862 28.3421 6.89948 -299.5 356.101 PRESSAVG: 49947000 -28.5231 -65.7813 35.9341 -65.7813 17.1839 -42.1104 35.9341 -42.1104 -3.07962 GPRESSAVG: 49947000 -29.0128 -66.2935 35.4159 -68.2548 17.1661 -42.4355 33.6483 -42.587 -4.21089 TIMING: 49947000 CPU: 78494.6, 0.00892013/step Wall: 78494.6, 0.00892013/step, 0.131324 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49947000 1853.5016 10473.8789 6921.1885 89.6175 -67504.3893 -759.8180 0.0000 0.0000 21978.7256 -26947.2952 310.5925 -48926.0209 -26779.1485 310.1910 -93.9526 -69.1957 311797.8843 -4.8063 -5.3525 PRESSURE: 49947500 -228.529 -76.0923 168.729 -76.0923 -193.669 -139.421 168.729 -139.421 75.8472 GPRESSURE: 49947500 -301.692 -194.075 -45.6342 145.393 -157.078 -88.5075 20.6297 -194.119 132.068 PRESSAVG: 49947500 21.6948 17.2903 -52.5918 17.2903 -20.5086 27.3316 -52.5918 27.3316 -21.1049 GPRESSAVG: 49947500 21.6116 15.6706 -53.0041 17.5883 -20.0522 28.3952 -53.7797 28.1052 -21.7354 TIMING: 49947500 CPU: 78499, 0.00886401/step Wall: 78499, 0.00886401/step, 0.129267 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49947500 1882.7051 10451.3283 6891.4195 76.6519 -67643.1069 -596.8687 0.0000 0.0000 21993.6493 -26944.2216 310.8034 -48937.8709 -26779.0265 311.3371 -115.4503 -108.9007 312474.8322 -6.6396 -6.7253 LDB: ============= START OF LOAD BALANCING ============== 78502.7 LDB: ============== END OF LOAD BALANCING =============== 78502.7 LDB: =============== DONE WITH MIGRATION ================ 78502.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78503.1 LDB: Largest compute 280 load 0.039305 is 13.1% of average load 0.299190 LDB: Average compute 0.011355 is 3.8% of average load 0.299190 LDB: TIME 78503.1 LOAD: AVG 0.29919 MAX 0.322311 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78503.1 LOAD: AVG 0.29919 MAX 0.322311 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78503.1 LOAD: AVG 0.29919 MAX 0.317071 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78503.1 LDB: =============== DONE WITH MIGRATION ================ 78503.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49948000 517.23 38.8542 167.622 38.8542 189.849 -58.3949 167.622 -58.3949 299.522 GPRESSURE: 49948000 671.037 227.899 165.401 129.563 60.8244 -82.5408 -24.3931 85.568 358.522 PRESSAVG: 49948000 -15.7735 -18.4386 -1.21099 -18.4386 -81.1645 24.1095 -1.21099 24.1095 -5.18021 GPRESSAVG: 49948000 -16.2654 -17.7767 -0.113852 -18.6146 -80.0542 25.8471 -0.957985 24.8869 -4.73701 TIMING: 49948000 CPU: 78503.5, 0.00886968/step Wall: 78503.5, 0.00886968/step, 0.128118 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49948000 1873.0026 10320.6988 6960.1578 77.3017 -67511.3985 -673.7365 0.0000 0.0000 21913.9962 -27039.9779 309.6777 -48953.9741 -26865.9721 311.4350 335.5337 363.4612 311044.0789 -34.0394 -33.6855 PRESSURE: 49948500 -231.311 -38.1278 257.27 -38.1278 178.779 104.497 257.27 104.497 -796.252 GPRESSURE: 49948500 -324.244 5.44537 313.501 135.278 147.586 -109.776 381.497 220.287 -608.991 PRESSAVG: 49948500 41.2951 -25.7868 -12.2224 -25.7868 -57.2511 3.60118 -12.2224 3.60118 -21.787 GPRESSAVG: 49948500 41.9037 -25.5212 -14.9434 -26.7326 -57.8258 2.70937 -12.1306 2.32125 -21.5097 TIMING: 49948500 CPU: 78507.9, 0.00892696/step Wall: 78507.9, 0.00892696/step, 0.127705 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49948500 1921.3279 10351.4172 6870.2066 92.6399 -67617.9915 -710.5812 0.0000 0.0000 21974.9138 -27118.0673 310.5386 -49092.9811 -26948.0673 310.0304 -282.9282 -261.8831 311089.6117 -12.5810 -12.4773 PRESSURE: 49949000 45.3336 167.326 119.258 167.326 -195.139 -87.5958 119.258 -87.5958 -561.474 GPRESSURE: 49949000 -55.4515 97.202 -115.081 55.8445 -213.184 -198.937 472.424 -107.77 -409.397 PRESSAVG: 49949000 43.5192 -41.4057 17.4353 -41.4057 -67.791 35.679 17.4353 35.679 29.686 GPRESSAVG: 49949000 43.1635 -41.6847 17.7349 -42.4723 -68.8342 35.8033 17.753 35.2821 29.4026 TIMING: 49949000 CPU: 78512.4, 0.00889909/step Wall: 78512.4, 0.00889909/step, 0.12607 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49949000 1858.6299 10501.6704 6910.2315 90.7031 -67806.8779 -759.1012 0.0000 0.0000 21876.4177 -27328.3266 309.1467 -49204.7443 -27157.2688 310.7120 -237.0933 -226.0109 310464.2038 1.8048 1.2440 LDB: ============= START OF LOAD BALANCING ============== 78517 LDB: ============== END OF LOAD BALANCING =============== 78517 LDB: =============== DONE WITH MIGRATION ================ 78517 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78517.4 LDB: Largest compute 280 load 0.039761 is 13.3% of average load 0.299850 LDB: Average compute 0.011386 is 3.8% of average load 0.299850 LDB: TIME 78517.4 LOAD: AVG 0.29985 MAX 0.325527 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78517.4 LOAD: AVG 0.29985 MAX 0.325527 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78517.4 LOAD: AVG 0.29985 MAX 0.317798 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78517.4 LDB: =============== DONE WITH MIGRATION ================ 78517.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49949500 -83.63 17.8985 -162.147 17.8985 -337.64 164.997 -162.147 164.997 136.058 GPRESSURE: 49949500 -93.4789 10.3879 -83.8189 -190.486 -186.961 134.177 -266.38 152.262 60.9436 PRESSAVG: 49949500 26.1787 -13.7006 52.5069 -13.7006 5.84163 3.14163 52.5069 3.14163 31.1959 GPRESSAVG: 49949500 25.1156 -14.7908 53.4259 -13.3942 6.47165 1.96192 51.0053 4.73926 31.23 TIMING: 49949500 CPU: 78516.9, 0.00899247/step Wall: 78516.9, 0.00899247/step, 0.126144 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49949500 1897.4389 10481.1649 6866.7266 85.3635 -68082.6911 -552.0511 0.0000 0.0000 22028.4441 -27275.6041 311.2951 -49304.0482 -27100.0669 310.3282 -95.0708 -73.1655 309943.7525 21.0721 20.9391 WRITING COORDINATES TO DCD FILE AT STEP 49950000 WRITING COORDINATES TO RESTART FILE AT STEP 49950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49950000 141.551 -544.139 373.839 -544.139 -640.428 -124.361 373.839 -124.361 -454.376 GPRESSURE: 49950000 288.499 -388.65 284.197 -274.108 -765.958 -143.982 9.19755 -379.182 -431.06 PRESSAVG: 49950000 80.8 -8.83952 20.9879 -8.83952 -119.11 -39.7672 20.9879 -39.7672 32.0183 GPRESSAVG: 49950000 81.6347 -9.0047 22.2766 -8.08791 -119.459 -42.0848 20.933 -40.5941 32.9269 TIMING: 49950000 CPU: 78521.3, 0.00885848/step Wall: 78521.3, 0.00885848/step, 0.123034 hours remaining, 3775.800781 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: 49950000 1938.8804 10273.8837 6896.3800 67.0930 -67719.2866 -660.4321 0.0000 0.0000 21966.3198 -27237.1617 310.4172 -49203.4815 -27075.0381 309.5728 -317.7513 -302.8398 311480.2821 -2.0973 -1.6325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49950000 PRESSURE: 49950500 472.904 265.946 0.440552 265.946 59.0215 157.918 0.440552 157.918 718.581 GPRESSURE: 49950500 573.527 286.147 110.541 111.291 115.009 -14.7004 -30.6273 252.562 632.143 PRESSAVG: 49950500 35.0345 20.3325 31.0979 20.3325 -100.655 20.9653 31.0979 20.9653 -31.7951 GPRESSAVG: 49950500 37.3155 20.1022 28.7727 21.2331 -98.8119 18.9583 32.302 22.0351 -33.209 TIMING: 49950500 CPU: 78525.7, 0.00886376/step Wall: 78525.7, 0.00886376/step, 0.121877 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49950500 1900.9193 10500.0608 6871.8900 87.4043 -67817.6928 -528.0897 0.0000 0.0000 21918.2368 -27067.2714 309.7377 -48985.5082 -26914.2762 310.0266 416.8353 440.2265 310367.7150 -32.4720 -31.5685 LDB: ============= START OF LOAD BALANCING ============== 78531.2 LDB: ============== END OF LOAD BALANCING =============== 78531.2 LDB: =============== DONE WITH MIGRATION ================ 78531.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78531.6 LDB: Largest compute 2537 load 0.039325 is 13.1% of average load 0.300949 LDB: Average compute 0.011385 is 3.8% of average load 0.300949 LDB: TIME 78531.6 LOAD: AVG 0.300949 MAX 0.321157 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78531.6 LOAD: AVG 0.300949 MAX 0.321157 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78531.6 LOAD: AVG 0.300949 MAX 0.317944 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78531.6 LDB: =============== DONE WITH MIGRATION ================ 78531.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49951000 -45.2143 -238.538 229.83 -238.538 84.5598 16.6903 229.83 16.6903 306.234 GPRESSURE: 49951000 13.8146 -139.233 199.291 -147.281 48.254 -134.635 278.546 -35.3265 344.79 PRESSAVG: 49951000 0.794617 -11.0786 35.4141 -11.0786 -34.1909 38.1165 35.4141 38.1165 -4.8085 GPRESSAVG: 49951000 0.124908 -11.8754 35.8022 -10.616 -34.6404 37.3243 35.852 39.1791 -4.46793 TIMING: 49951000 CPU: 78530.2, 0.00887731/step Wall: 78530.2, 0.00887732/step, 0.12083 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49951000 1849.4476 10428.5558 6840.8079 91.4642 -67492.4502 -758.5200 0.0000 0.0000 21962.5344 -27078.1603 310.3637 -49040.6947 -26908.4439 310.8062 115.1932 135.6195 309667.8941 -12.7349 -12.9945 PRESSURE: 49951500 -297.551 -4.14858 185.028 -4.14858 214.445 128.682 185.028 128.682 123.075 GPRESSURE: 49951500 -125.755 18.3783 223.449 179.386 53.6865 195.3 10.2976 26.8264 278.859 PRESSAVG: 49951500 66.4366 26.0167 79.5365 26.0167 -55.4186 -32.5065 79.5365 -32.5065 -5.89468 GPRESSAVG: 49951500 66.8065 25.7913 80.7562 26.5643 -56.0311 -32.1691 78.014 -35.9545 -5.60156 TIMING: 49951500 CPU: 78534.6, 0.00889526/step Wall: 78534.6, 0.00889526/step, 0.119839 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49951500 1922.3325 10364.8975 6937.5845 86.7849 -67518.6629 -712.3135 0.0000 0.0000 22180.5437 -26738.8334 313.4445 -48919.3772 -26553.6577 312.0468 13.3232 68.9300 310348.8265 1.7078 1.7246 PRESSURE: 49952000 29.9915 -196.151 -353.387 -196.151 -269.174 250.323 -353.387 250.323 829.041 GPRESSURE: 49952000 -47.987 16.6474 -240.443 -165.809 -120.562 177.031 -304.444 210.746 816.54 PRESSAVG: 49952000 -40.6151 -35.6757 35.0179 -35.6757 -3.28053 8.54382 35.0179 8.54382 2.62017 GPRESSAVG: 49952000 -41.4192 -36.9147 35.4001 -34.9628 -2.40022 8.15372 37.1157 9.55991 2.13303 TIMING: 49952000 CPU: 78539, 0.00881498/step Wall: 78539, 0.00881498/step, 0.117533 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49952000 1865.3626 10502.6421 6895.4575 82.9155 -67381.3221 -699.9676 0.0000 0.0000 21935.1804 -26799.7316 309.9771 -48734.9120 -26632.0812 311.9268 196.6195 215.9971 311258.5008 -13.7585 -13.8955 PRESSURE: 49952500 -51.9619 21.2154 -640.395 21.2154 -60.8266 -37.7008 -640.395 -37.7008 46.2452 GPRESSURE: 49952500 -11.0805 -103.744 -429.145 6.1417 -58.9595 -52.7553 -708.017 47.6201 40.8834 PRESSAVG: 49952500 64.9948 11.9856 62.9463 11.9856 -57.1835 9.09065 62.9463 9.09065 18.9597 GPRESSAVG: 49952500 65.5681 14.9002 62.3567 9.29064 -55.9438 8.30978 64.2601 8.07838 20.6404 TIMING: 49952500 CPU: 78543.4, 0.00881015/step Wall: 78543.4, 0.00881015/step, 0.116245 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49952500 1899.3928 10285.7146 6906.1090 99.4561 -67947.8298 -436.4032 0.0000 0.0000 22213.7866 -26979.7738 313.9142 -49193.5604 -26805.4926 313.3147 -22.1811 -9.7189 310951.6619 8.9236 10.0882 LDB: ============= START OF LOAD BALANCING ============== 78545.4 LDB: ============== END OF LOAD BALANCING =============== 78545.4 LDB: =============== DONE WITH MIGRATION ================ 78545.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78545.7 LDB: Largest compute 280 load 0.041754 is 13.9% of average load 0.301372 LDB: Average compute 0.011379 is 3.8% of average load 0.301372 LDB: TIME 78545.7 LOAD: AVG 0.301372 MAX 0.327379 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78545.7 LOAD: AVG 0.301372 MAX 0.327379 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78545.7 LOAD: AVG 0.301372 MAX 0.319426 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78545.7 LDB: =============== DONE WITH MIGRATION ================ 78545.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49953000 496.484 192.695 359.649 192.695 -656.237 -132.731 359.649 -132.731 56.8575 GPRESSURE: 49953000 265.862 156.909 195.516 294.255 -444.992 -126.684 388.559 -119.179 135.012 PRESSAVG: 49953000 70.9414 -6.07197 57.1672 -6.07197 -13.2583 21.2551 57.1672 21.2551 1.29709 GPRESSAVG: 49953000 71.8001 -5.21149 57.5693 -5.5144 -13.3869 21.6381 57.7093 21.1798 1.59849 TIMING: 49953000 CPU: 78547.9, 0.00890522/step Wall: 78547.9, 0.00890522/step, 0.116263 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49953000 1877.2433 10488.7372 6851.6997 85.7492 -67575.6457 -722.7570 0.0000 0.0000 22081.8342 -26913.1390 312.0495 -48994.9732 -26732.8928 312.6873 -34.2986 -14.7060 310332.4639 19.6600 20.0039 PRESSURE: 49953500 95.5665 566.756 257.319 566.756 -218.811 118.534 257.319 118.534 97.6135 GPRESSURE: 49953500 91.982 343.791 190.186 537.678 -206.795 70.7713 457.683 194.905 79.7772 PRESSAVG: 49953500 -13.3375 65.1501 18.771 65.1501 -38.9852 -10.9265 18.771 -10.9265 -7.33466 GPRESSAVG: 49953500 -11.4741 66.3576 19.8591 62.3747 -40.1666 -9.39426 17.6318 -10.4319 -6.23538 TIMING: 49953500 CPU: 78552.3, 0.00876939/step Wall: 78552.3, 0.00876939/step, 0.113271 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49953500 1869.8293 10256.8850 6884.8872 88.5678 -67477.1490 -650.2142 0.0000 0.0000 21930.9186 -27096.2753 309.9169 -49027.1939 -26914.3308 311.1914 -8.5437 -11.6785 312002.6831 -19.8858 -19.2920 PRESSURE: 49954000 198.75 -265.587 198.149 -265.587 649.069 101.02 198.149 101.02 -126.053 GPRESSURE: 49954000 307.842 -319.551 353.933 -436.221 505.349 82.5643 242.068 14.9976 -48.5798 PRESSAVG: 49954000 -65.1277 47.6534 -9.42731 47.6534 54.7749 66.9366 -9.42731 66.9366 -26.0839 GPRESSAVG: 49954000 -63.8119 47.7185 -9.40403 47.8122 55.0495 66.1947 -13.6395 66.416 -25.0802 TIMING: 49954000 CPU: 78556.7, 0.00881868/step Wall: 78556.7, 0.00881868/step, 0.112683 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49954000 1817.3965 10524.4816 6885.0653 95.5664 -67671.9604 -686.9742 0.0000 0.0000 22050.1686 -26986.2562 311.6021 -49036.4248 -26812.5645 310.5823 240.5886 254.8704 310337.1161 -12.1456 -11.2809 LDB: ============= START OF LOAD BALANCING ============== 78559.5 LDB: ============== END OF LOAD BALANCING =============== 78559.5 LDB: =============== DONE WITH MIGRATION ================ 78559.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78559.9 LDB: Largest compute 2557 load 0.040834 is 13.6% of average load 0.301096 LDB: Average compute 0.011388 is 3.8% of average load 0.301096 LDB: TIME 78559.9 LOAD: AVG 0.301096 MAX 0.326732 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78559.9 LOAD: AVG 0.301096 MAX 0.326732 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78559.9 LOAD: AVG 0.301096 MAX 0.318994 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78559.9 LDB: =============== DONE WITH MIGRATION ================ 78559.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49954500 -499.603 -78.1583 152.048 -78.1583 252.552 70.9396 152.048 70.9396 676.315 GPRESSURE: 49954500 -466.507 16.7032 27.367 -245.893 287.518 -28.6634 65.3647 128.715 652.416 PRESSAVG: 49954500 9.52443 9.56719 6.45542 9.56719 4.57148 16.8401 6.45542 16.8401 27.7473 GPRESSAVG: 49954500 9.64743 10.0137 4.7577 8.55844 4.73312 16.5091 11.0479 17.6529 26.5855 TIMING: 49954500 CPU: 78561.1, 0.00884145/step Wall: 78561.1, 0.00884145/step, 0.111746 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49954500 1897.8288 10447.8064 6888.5055 71.7704 -67549.0615 -687.5388 0.0000 0.0000 22035.5720 -26895.1172 311.3958 -48930.6892 -26713.0602 311.5349 143.0878 157.8090 310429.2821 13.9477 13.6554 WRITING COORDINATES TO DCD FILE AT STEP 49955000 WRITING COORDINATES TO RESTART FILE AT STEP 49955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49955000 316.631 20.6506 -157.693 20.6506 -505.641 -372.205 -157.693 -372.205 283.003 GPRESSURE: 49955000 320.653 175.59 -42.558 119.379 -457.9 -236.909 -226.286 -424.018 257.214 PRESSAVG: 49955000 64.5482 11.7452 5.12665 11.7452 -24.4767 26.5466 5.12665 26.5466 18.6392 GPRESSAVG: 49955000 64.5259 10.634 4.12287 11.5262 -26.6214 24.6876 3.63858 26.4579 18.0089 TIMING: 49955000 CPU: 78565.5, 0.00883155/step Wall: 78565.5, 0.00883155/step, 0.110394 hours remaining, 3775.800781 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: 49955000 1879.0704 10296.0992 6863.5592 86.7786 -67781.8155 -657.6531 0.0000 0.0000 22025.9213 -27288.0400 311.2594 -49313.9613 -27109.2109 311.1082 31.3311 39.9890 310040.4329 19.5702 18.6378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49955000 PRESSURE: 49955500 -581.884 -120.922 82.5159 -120.922 -308.699 -338.003 82.5159 -338.003 -32.085 GPRESSURE: 49955500 -686.425 95.7791 57.6446 -80.1827 -209.619 -93.7983 -130.976 -292.075 10.3595 PRESSAVG: 49955500 -40.0687 22.905 32.3785 22.905 13.1713 -21.293 32.3785 -21.293 10.0109 GPRESSAVG: 49955500 -39.845 25.7943 32.7701 25.1248 12.7944 -20.7872 34.5192 -19.7845 10.9788 TIMING: 49955500 CPU: 78569.9, 0.00885311/step Wall: 78569.9, 0.00885311/step, 0.109434 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49955500 1851.9947 10269.1866 6856.4897 71.4972 -67615.4836 -849.6810 0.0000 0.0000 22102.8212 -27313.1753 312.3461 -49415.9964 -27134.1815 310.5016 -307.5559 -295.2282 309944.3220 -5.6289 -5.3572 LDB: ============= START OF LOAD BALANCING ============== 78573.7 LDB: ============== END OF LOAD BALANCING =============== 78573.7 LDB: =============== DONE WITH MIGRATION ================ 78573.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78574 LDB: Largest compute 280 load 0.040955 is 13.6% of average load 0.300918 LDB: Average compute 0.011404 is 3.8% of average load 0.300918 LDB: TIME 78574 LOAD: AVG 0.300918 MAX 0.344269 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78574 LOAD: AVG 0.300918 MAX 0.344269 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78574 LOAD: AVG 0.300918 MAX 0.318153 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78574 LDB: =============== DONE WITH MIGRATION ================ 78574 Info: useSync: 1 useProxySync: 0 PRESSURE: 49956000 -329.696 -77.4033 221.805 -77.4033 5.12359 7.82769 221.805 7.82769 57.8687 GPRESSURE: 49956000 -321.916 25.2816 343.479 -28.4501 105.825 -9.69161 -13.9054 53.6602 5.12272 PRESSAVG: 49956000 1.93313 25.4642 -12.9489 25.4642 5.65051 4.54123 -12.9489 4.54123 -0.645139 GPRESSAVG: 49956000 0.542058 25.1936 -13.4256 24.1438 7.03832 3.31944 -12.3226 3.59095 -2.01227 TIMING: 49956000 CPU: 78574.4, 0.00886975/step Wall: 78574.4, 0.00886975/step, 0.108408 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49956000 1861.6944 10332.0461 6908.1102 79.9926 -67816.4255 -773.0752 0.0000 0.0000 22144.3159 -27263.3413 312.9325 -49407.6573 -27089.4128 310.4678 -88.9013 -70.3227 308848.9293 2.3128 1.8560 PRESSURE: 49956500 110.604 -67.3553 -282.817 -67.3553 -555.892 -88.6098 -282.817 -88.6098 -277.243 GPRESSURE: 49956500 5.10365 99.9367 -294.2 -243.422 -364.097 85.6728 -145.329 -18.661 -231.645 PRESSAVG: 49956500 46.4654 -7.40362 50.3498 -7.40362 -38.205 -36.4302 50.3498 -36.4302 -21.0799 GPRESSAVG: 49956500 46.5606 -7.22934 52.2502 -6.78549 -37.1961 -35.5813 49.7438 -39.2692 -20.1645 TIMING: 49956500 CPU: 78578.8, 0.00885228/step Wall: 78578.8, 0.00885228/step, 0.106965 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49956500 1839.0025 10203.6113 6857.1903 83.8576 -67586.1423 -895.5039 0.0000 0.0000 21838.9961 -27658.9884 308.6179 -49497.9845 -27486.3414 310.3551 -240.8435 -196.8796 308473.2250 -4.2732 -3.6000 PRESSURE: 49957000 -290.138 69.6827 13.2522 69.6827 -33.1816 -58.0387 13.2522 -58.0387 706.179 GPRESSURE: 49957000 -219.881 275.263 119.52 -48.8614 -34.8748 73.9364 -126.924 52.5095 714.897 PRESSAVG: 49957000 92.0266 11.9845 -16.7744 11.9845 -114.413 19.0357 -16.7744 19.0357 2.25796 GPRESSAVG: 49957000 92.027 13.2823 -15.693 9.53657 -114.167 18.6147 -15.6499 18.9206 3.36182 TIMING: 49957000 CPU: 78583.2, 0.00876747/step Wall: 78583.2, 0.00876747/step, 0.104723 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49957000 1883.8480 10282.5278 6818.5834 75.1527 -67763.1569 -669.7057 0.0000 0.0000 21717.5852 -27655.1654 306.9022 -49372.7507 -27487.1054 308.5601 127.6197 153.3804 309793.4335 -6.7096 -6.2593 LDB: ============= START OF LOAD BALANCING ============== 78587.8 LDB: ============== END OF LOAD BALANCING =============== 78587.8 LDB: =============== DONE WITH MIGRATION ================ 78587.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78588.1 LDB: Largest compute 2547 load 0.038306 is 12.7% of average load 0.301627 LDB: Average compute 0.011395 is 3.8% of average load 0.301627 LDB: TIME 78588.1 LOAD: AVG 0.301627 MAX 0.329451 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78588.1 LOAD: AVG 0.301627 MAX 0.329451 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78588.1 LOAD: AVG 0.301627 MAX 0.319361 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78588.1 LDB: =============== DONE WITH MIGRATION ================ 78588.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49957500 38.6284 137.48 -147.371 137.48 -350.609 -122.619 -147.371 -122.619 287.895 GPRESSURE: 49957500 33.9492 117.836 -47.1456 8.81509 -85.3476 40.7601 -109.857 -319.943 66.3565 PRESSAVG: 49957500 75.8318 -24.817 129.063 -24.817 -59.5652 -52.695 129.063 -52.695 54.0281 GPRESSAVG: 49957500 73.9851 -23.6568 129.703 -25.6495 -58.4461 -50.7419 127.38 -53.1728 52.1343 TIMING: 49957500 CPU: 78587.6, 0.00884189/step Wall: 78587.6, 0.00884189/step, 0.104383 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49957500 1854.7185 10302.3607 6840.3991 77.8508 -67782.4779 -715.8001 0.0000 0.0000 21928.0819 -27494.8670 309.8768 -49422.9489 -27322.0366 308.6504 -8.0285 4.9860 309909.2500 23.4316 22.5578 PRESSURE: 49958000 14.3718 7.08355 114.89 7.08355 -88.7376 433.977 114.89 433.977 -123.419 GPRESSURE: 49958000 4.78943 -115.66 25.4408 -113.622 -98.6968 356.984 -204.705 394.963 -96.5162 PRESSAVG: 49958000 87.7123 -7.27035 -3.97431 -7.27035 -62.5406 -67.4307 -3.97431 -67.4307 17.1652 GPRESSAVG: 49958000 88.0142 -6.2512 -3.66284 -5.58387 -62.9942 -67.5747 -2.94301 -67.3264 16.2645 TIMING: 49958000 CPU: 78592, 0.00883226/step Wall: 78592, 0.00883225/step, 0.103043 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49958000 1897.6595 10280.4954 6878.8712 76.7524 -67901.1198 -572.1778 0.0000 0.0000 22037.7938 -27301.7253 311.4272 -49339.5191 -27116.9576 309.6129 -65.9283 -63.4745 309425.4522 14.1123 13.7615 PRESSURE: 49958500 -314.892 347.938 508.126 347.938 197.781 -205.648 508.126 -205.648 -474.782 GPRESSURE: 49958500 -238.166 401.296 504.042 304.614 204.243 -122.007 376.434 -272.67 -420.355 PRESSAVG: 49958500 8.69632 52.0049 8.89765 52.0049 2.87154 3.35896 8.89765 3.35896 38.465 GPRESSAVG: 49958500 8.87805 49.8456 7.77519 50.3951 -0.273842 2.04056 7.60039 2.58531 39.7446 TIMING: 49958500 CPU: 78596.4, 0.00878641/step Wall: 78596.4, 0.00878641/step, 0.101288 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49958500 1814.4197 10385.6141 6932.3600 87.3154 -67826.7217 -645.0652 0.0000 0.0000 21730.5413 -27521.5364 307.0853 -49252.0777 -27351.6288 309.6857 -197.2980 -151.4262 309915.9658 16.6776 16.1163 LDB: ============= START OF LOAD BALANCING ============== 78601.9 LDB: ============== END OF LOAD BALANCING =============== 78601.9 LDB: =============== DONE WITH MIGRATION ================ 78601.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78602.3 LDB: Largest compute 2557 load 0.039731 is 13.2% of average load 0.300772 LDB: Average compute 0.011402 is 3.8% of average load 0.300772 LDB: TIME 78602.3 LOAD: AVG 0.300772 MAX 0.325761 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78602.3 LOAD: AVG 0.300772 MAX 0.325761 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78602.3 LOAD: AVG 0.300772 MAX 0.318668 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78602.3 LDB: =============== DONE WITH MIGRATION ================ 78602.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49959000 324.477 159.419 -80.5973 159.419 700.661 -195.751 -80.5973 -195.751 -119.534 GPRESSURE: 49959000 398.467 217.586 209.202 -101.515 675.694 -269.947 -88.8894 -225.938 -102.315 PRESSAVG: 49959000 64.8122 107.224 -1.91346 107.224 -39.3435 -20.8816 -1.91346 -20.8816 20.1617 GPRESSAVG: 49959000 65.7904 106.702 -1.01025 106.351 -39.5461 -21.7068 -3.30017 -21.2415 20.6974 TIMING: 49959000 CPU: 78600.9, 0.00890789/step Wall: 78600.9, 0.00890789/step, 0.101451 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49959000 1872.1236 10328.6594 6881.0328 78.8860 -67885.3087 -618.8835 0.0000 0.0000 21851.3716 -27492.1187 308.7928 -49343.4903 -27317.5706 309.2536 301.8680 323.9488 309335.3338 15.2101 15.6473 PRESSURE: 49959500 -45.5068 299.07 11.845 299.07 -189.314 -148.5 11.845 -148.5 -408.615 GPRESSURE: 49959500 69.8258 295.393 -48.3401 211.569 -115.435 -298.464 -146.372 -158.62 -527.577 PRESSAVG: 49959500 28.2206 -2.65541 25.2399 -2.65541 -28.373 -7.89098 25.2399 -7.89098 -6.02239 GPRESSAVG: 49959500 27.5156 -3.95747 25.6257 -4.29844 -27.1541 -8.94254 26.009 -6.58398 -7.28409 TIMING: 49959500 CPU: 78605.3, 0.00881793/step Wall: 78605.3, 0.00881793/step, 0.0992017 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49959500 1862.6224 10367.8572 6903.7463 84.8283 -67730.4824 -666.3943 0.0000 0.0000 21911.8755 -27265.9471 309.6478 -49177.8225 -27097.2693 310.2251 -214.4784 -191.0620 309138.6630 -2.0583 -2.3075 PRESSURE: 49960000 -651.859 232.937 -158.526 232.937 -337.098 -320.881 -158.526 -320.881 -239.678 GPRESSURE: 49960000 -697.232 196.996 -78.8464 221.611 -327.507 -436.523 -54.1012 -95.3015 -159.838 PRESSAVG: 49960000 31.8023 51.8242 -7.22814 51.8242 -67.1183 -85.169 -7.22814 -85.169 27.4216 GPRESSAVG: 49960000 30.1624 50.2075 -7.36963 53.6177 -69.0302 -81.8121 -8.13727 -84.8832 27.8184 TIMING: 49960000 CPU: 78609.7, 0.00881061/step Wall: 78609.7, 0.00881061/step, 0.0978956 hours remaining, 3775.800781 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: 49960000 1851.8967 10520.1371 6775.1040 82.6344 -67805.1210 -636.1631 0.0000 0.0000 22012.3585 -27199.1533 311.0678 -49211.5119 -27027.4062 310.3048 -409.5452 -394.8591 310621.2784 -2.6315 -3.6832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49960000 WRITING COORDINATES TO DCD FILE AT STEP 49960000 WRITING COORDINATES TO RESTART FILE AT STEP 49960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49960500 -121.332 -204.673 403.599 -204.673 -251.616 -117.856 403.599 -117.856 141.149 GPRESSURE: 49960500 -19.9353 -232.101 325.418 -7.16986 -268.25 -33.9226 235.765 -110.793 124.687 PRESSAVG: 49960500 -9.77642 68.9384 38.6951 68.9384 -60.455 64.5203 38.6951 64.5203 6.18224 GPRESSAVG: 49960500 -10.5642 70.3137 37.6646 67.7317 -58.3504 66.5396 36.2361 62.8548 5.22035 TIMING: 49960500 CPU: 78614.1, 0.00883531/step Wall: 78614.1, 0.00883531/step, 0.096943 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49960500 1868.5782 10282.1454 6906.7341 82.1439 -67423.1644 -854.9134 0.0000 0.0000 21894.2406 -27244.2356 309.3986 -49138.4762 -27076.8045 310.6412 -77.2661 -54.4994 310059.4800 -21.3497 -21.2314 LDB: ============= START OF LOAD BALANCING ============== 78616.1 LDB: ============== END OF LOAD BALANCING =============== 78616.1 LDB: =============== DONE WITH MIGRATION ================ 78616.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78616.4 LDB: Largest compute 280 load 0.040678 is 13.5% of average load 0.301032 LDB: Average compute 0.011408 is 3.8% of average load 0.301032 LDB: TIME 78616.4 LOAD: AVG 0.301032 MAX 0.32545 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78616.4 LOAD: AVG 0.301032 MAX 0.32545 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78616.4 LOAD: AVG 0.301032 MAX 0.318196 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78616.4 LDB: =============== DONE WITH MIGRATION ================ 78616.4 Info: useSync: 1 useProxySync: 0 PRESSURE: 49961000 532.267 208.445 -115.461 208.445 11.4862 -257.005 -115.461 -257.005 83.7406 GPRESSURE: 49961000 422.247 97.0727 -103.49 251.802 133.636 -228.959 -280.146 -167.259 134.011 PRESSAVG: 49961000 31.3 24.5675 84.7971 24.5675 -2.6266 -59.7829 84.7971 -59.7829 23.8504 GPRESSAVG: 49961000 31.0463 26.4547 86.0564 26.1495 -3.77041 -61.0775 86.1789 -58.9702 25.6641 TIMING: 49961000 CPU: 78618.5, 0.0088742/step Wall: 78618.5, 0.0088742/step, 0.0961372 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49961000 1858.7029 10292.9442 6884.5137 81.9236 -67635.2916 -556.3547 0.0000 0.0000 21992.5971 -27080.9647 310.7885 -49073.5618 -26910.3139 310.2238 209.1647 229.9648 310395.2559 17.5079 17.6467 PRESSURE: 49961500 -154.008 -158.477 -14.1115 -158.477 -4.55165 -265.065 -14.1115 -265.065 85.8536 GPRESSURE: 49961500 -16.9663 -125.394 -37.5344 21.0833 -1.7639 -74.4844 5.34516 -260.68 7.05045 PRESSAVG: 49961500 5.57884 18.1199 0.595624 18.1199 34.1798 3.85753 0.595624 3.85753 -28.1419 GPRESSAVG: 49961500 5.37314 18.4809 -0.783667 16.9206 33.8749 3.627 -0.537979 1.42812 -26.1706 TIMING: 49961500 CPU: 78623, 0.00882468/step Wall: 78623, 0.00882468/step, 0.094375 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49961500 1880.5180 10364.9420 6836.8855 90.0103 -67879.3923 -596.3966 0.0000 0.0000 22002.6847 -27300.7484 310.9310 -49303.4331 -27128.5380 310.7210 -24.2355 -3.8932 309676.7019 3.8722 4.3591 PRESSURE: 49962000 -167.296 -193.079 -555.089 -193.079 -9.89863 22.8554 -555.089 22.8554 373.546 GPRESSURE: 49962000 -85.0826 -7.63041 -501.307 -316.351 130.825 106.681 -429.745 -151.373 292.811 PRESSAVG: 49962000 -35.6114 14.2567 35.9484 14.2567 32.9203 23.8156 35.9484 23.8156 -29.717 GPRESSAVG: 49962000 -36.7305 12.9299 34.8982 15.8057 34.0212 23.5852 36.6761 23.3352 -29.3144 TIMING: 49962000 CPU: 78627.4, 0.00881225/step Wall: 78627.4, 0.00881225/step, 0.0930182 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49962000 1875.7160 10441.2976 6840.9194 76.6303 -67732.1603 -664.4169 0.0000 0.0000 21903.0789 -27258.9351 309.5235 -49162.0139 -27089.6829 310.7064 65.4505 112.8509 310915.9655 -10.8027 -10.6746 LDB: ============= START OF LOAD BALANCING ============== 78630.2 LDB: ============== END OF LOAD BALANCING =============== 78630.2 LDB: =============== DONE WITH MIGRATION ================ 78630.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78630.5 LDB: Largest compute 2466 load 0.038774 is 12.9% of average load 0.299917 LDB: Average compute 0.011373 is 3.8% of average load 0.299917 LDB: TIME 78630.5 LOAD: AVG 0.299917 MAX 0.331442 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78630.5 LOAD: AVG 0.299917 MAX 0.331442 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78630.5 LOAD: AVG 0.299917 MAX 0.317454 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78630.6 LDB: =============== DONE WITH MIGRATION ================ 78630.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49962500 89.6182 -42.1753 615.664 -42.1753 559.945 59.504 615.664 59.504 -373.541 GPRESSURE: 49962500 71.3591 5.33358 526.421 -55.5557 663.3 82.0583 501.494 -107.095 -406.971 PRESSAVG: 49962500 -74.6441 7.06229 14.2194 7.06229 33.501 53.2051 14.2194 53.2051 -3.68879 GPRESSAVG: 49962500 -73.187 7.58386 15.4343 8.9757 34.8561 53.2574 13.8421 51.6022 -5.94471 TIMING: 49962500 CPU: 78631.8, 0.00881253/step Wall: 78631.8, 0.00881253/step, 0.0917972 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49962500 1920.2161 10301.7321 6843.1711 71.4985 -67667.2399 -638.6036 0.0000 0.0000 21969.3586 -27199.8672 310.4601 -49169.2258 -27033.6004 310.5379 92.0072 109.2296 310734.5048 -14.9440 -14.7585 PRESSURE: 49963000 123.21 -354.263 91.409 -354.263 -33.9385 -114.51 91.409 -114.51 -775.691 GPRESSURE: 49963000 121.539 -147.197 31.2351 -287.58 -11.9376 -187.252 84.0226 -132.933 -726.782 PRESSAVG: 49963000 -14.4269 78.1823 26.9267 78.1823 45.9356 -21.0568 26.9267 -21.0568 -3.69196 GPRESSAVG: 49963000 -14.5335 77.3701 25.8412 79.373 46.4384 -22.0821 26.2175 -23.0435 -5.14273 TIMING: 49963000 CPU: 78636.2, 0.00880138/step Wall: 78636.2, 0.00880138/step, 0.0904586 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49963000 1951.4456 10299.6659 6862.8243 97.6685 -67571.4245 -811.4997 0.0000 0.0000 22009.7174 -27161.6024 311.0304 -49171.3199 -26983.8417 310.0258 -228.8068 -205.7268 310812.4480 9.2722 8.9207 PRESSURE: 49963500 521.961 197.423 56.7492 197.423 518.313 45.3786 56.7492 45.3786 854.04 GPRESSURE: 49963500 664.766 320.768 -62.5443 215.283 595.656 12.8328 148.742 -158.038 647.659 PRESSAVG: 49963500 -24.0751 -8.721 -31.6414 -8.721 16.488 30.5649 -31.6414 30.5649 -13.3932 GPRESSAVG: 49963500 -22.3683 -9.51047 -31.0939 -9.07163 15.989 31.504 -31.1317 30.4587 -14.3343 TIMING: 49963500 CPU: 78640.5, 0.00875521/step Wall: 78640.5, 0.00875521/step, 0.0887681 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49963500 1905.7563 10378.4014 6889.4055 81.3547 -67716.0838 -535.2681 0.0000 0.0000 21869.0836 -27127.3504 309.0431 -48996.4340 -26958.0869 311.1781 631.4380 636.0268 311168.2304 -6.9935 -6.9045 LDB: ============= START OF LOAD BALANCING ============== 78644.2 LDB: ============== END OF LOAD BALANCING =============== 78644.2 LDB: =============== DONE WITH MIGRATION ================ 78644.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78644.6 LDB: Largest compute 2557 load 0.040683 is 13.5% of average load 0.300422 LDB: Average compute 0.011386 is 3.8% of average load 0.300422 LDB: TIME 78644.6 LOAD: AVG 0.300422 MAX 0.324071 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78644.6 LOAD: AVG 0.300422 MAX 0.324071 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78644.6 LOAD: AVG 0.300422 MAX 0.317912 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78644.6 LDB: =============== DONE WITH MIGRATION ================ 78644.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49964000 722.534 12.0622 -295.156 12.0622 -700.684 224.969 -295.156 224.969 111.728 GPRESSURE: 49964000 471.677 -77.9987 -396.503 17.4269 -434.13 163.556 -310.477 122.098 203.442 PRESSAVG: 49964000 -45.4565 -10.2608 15.0763 -10.2608 8.44682 -29.763 15.0763 -29.763 -14.834 GPRESSAVG: 49964000 -44.7767 -8.99117 16.075 -10.5264 7.34808 -28.6291 13.7706 -26.9241 -13.5568 TIMING: 49964000 CPU: 78644.9, 0.0087849/step Wall: 78644.9, 0.0087849/step, 0.087849 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49964000 1877.2352 10321.1463 6912.2622 80.3127 -67667.5166 -715.3671 0.0000 0.0000 22005.6406 -27186.2867 310.9728 -49191.9273 -27014.1503 310.6863 44.5262 80.3300 309645.6103 -17.2812 -16.9951 PRESSURE: 49964500 -102.964 -55.2497 -93.6919 -55.2497 505.17 -382.56 -93.6919 -382.56 42.9991 GPRESSURE: 49964500 -81.9195 21.4918 -191.09 -126.4 496.187 -452.92 -289.631 -442.4 51.2195 PRESSAVG: 49964500 45.2859 -27.09 115.39 -27.09 10.2188 -8.26362 115.39 -8.26362 14.0807 GPRESSAVG: 49964500 43.5838 -28.879 114.881 -26.8942 10.659 -7.60529 114.687 -8.72983 11.0819 TIMING: 49964500 CPU: 78649.4, 0.00882875/step Wall: 78649.4, 0.00882875/step, 0.0870613 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49964500 1853.4113 10454.7467 6948.2353 78.8067 -68052.5957 -479.7218 0.0000 0.0000 21967.4611 -27229.6564 310.4333 -49197.1174 -27057.5038 310.8786 148.4015 155.1623 309440.1364 23.1951 21.7749 WRITING COORDINATES TO DCD FILE AT STEP 49965000 WRITING COORDINATES TO RESTART FILE AT STEP 49965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49965000 32.3041 -89.188 -88.7284 -89.188 227.256 -347.458 -88.7284 -347.458 126.105 GPRESSURE: 49965000 6.28543 -7.93408 -99.1433 -95.8631 168.903 -157.482 39.8847 -492.044 252.5 PRESSAVG: 49965000 -71.2076 -6.64601 -17.6083 -6.64601 31.3705 -23.8352 -17.6083 -23.8352 4.57816 GPRESSAVG: 49965000 -70.1962 -3.92785 -15.5365 -7.54915 31.3625 -26.3913 -18.8202 -24.4252 4.84193 TIMING: 49965000 CPU: 78653.8, 0.0088955/step Wall: 78653.8, 0.0088955/step, 0.086484 hours remaining, 3775.800781 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: 49965000 1883.6915 10410.4433 6864.5423 74.9484 -67400.8755 -776.1833 0.0000 0.0000 22058.3963 -26885.0370 311.7183 -48943.4334 -26718.5341 311.9423 128.5551 142.5627 311722.2051 -11.7530 -11.3306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49965000 LDB: ============= START OF LOAD BALANCING ============== 78658.4 LDB: ============== END OF LOAD BALANCING =============== 78658.4 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78658.4 LDB: ============= START OF LOAD BALANCING ============== 78658.7 LDB: Largest compute 2557 load 0.039160 is 13.1% of average load 0.299839 LDB: Average compute 0.011359 is 3.8% of average load 0.299839 LDB: TIME 78658.7 LOAD: AVG 0.299839 MAX 0.318431 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78658.7 LOAD: AVG 0.299839 MAX 0.318431 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78658.7 LOAD: AVG 0.299839 MAX 0.316981 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78658.7 LDB: =============== DONE WITH MIGRATION ================ 78658.7 Info: useSync: 1 useProxySync: 0 PRESSURE: 49965500 441.462 -77.3855 -77.7664 -77.3855 3.56144 159.163 -77.7664 159.163 116.154 GPRESSURE: 49965500 416.213 49.0108 -287.603 -179.337 83.2883 58.9172 72.7028 138.556 115.52 PRESSAVG: 49965500 -41.8729 66.9469 60.1351 66.9469 56.0976 -5.16665 60.1351 -5.16665 3.96406 GPRESSAVG: 49965500 -42.11 65.8018 61.2102 66.8072 57.3359 -2.23693 60.7473 -2.8935 2.96649 TIMING: 49965500 CPU: 78658.2, 0.00878861/step Wall: 78658.2, 0.00878861/step, 0.0842242 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49965500 1870.9171 10374.3954 6854.3189 86.1726 -67660.4739 -666.5329 0.0000 0.0000 21798.9130 -27342.2899 308.0514 -49141.2029 -27172.8865 311.3549 187.0591 205.0073 309810.4488 6.0629 6.0641 PRESSURE: 49966000 79.3222 -284.724 398.673 -284.724 -525.868 -376.125 398.673 -376.125 -236.234 GPRESSURE: 49966000 7.07456 -304.078 208.761 -325.269 -407.856 -448.779 337.873 -327.477 -189.669 PRESSAVG: 49966000 73.4384 21.8642 3.15064 21.8642 19.6743 -66.0438 3.15064 -66.0438 -2.95576 GPRESSAVG: 49966000 72.1385 19.8357 3.60842 20.7699 18.9489 -65.3174 4.36798 -67.47 -2.91113 TIMING: 49966000 CPU: 78662.6, 0.00879494/step Wall: 78662.6, 0.00879494/step, 0.0830633 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49966000 1864.0733 10302.9109 6865.2996 73.9891 -67939.7016 -724.3637 0.0000 0.0000 21989.4186 -27568.3738 310.7436 -49557.7924 -27402.5814 308.7831 -227.5934 -196.8170 309132.4433 30.0523 29.3921 PRESSURE: 49966500 -226.754 -65.3517 -109.7 -65.3517 -765.663 -179.05 -109.7 -179.05 389.429 GPRESSURE: 49966500 -302.287 -69.8416 -237.509 19.2092 -589.556 -244.079 -172.052 -199.079 435.822 PRESSAVG: 49966500 55.4804 23.7538 7.1529 23.7538 -39.1013 -42.9076 7.1529 -42.9076 0.222448 GPRESSAVG: 49966500 55.2736 22.2019 7.30877 24.4465 -40.9578 -44.0595 6.66947 -42.2747 -0.465778 TIMING: 49966500 CPU: 78667, 0.0088222/step Wall: 78667, 0.0088222/step, 0.0820955 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49966500 1942.9126 10303.4042 6859.1541 87.8270 -67955.7703 -683.8688 0.0000 0.0000 21895.0299 -27551.3112 309.4097 -49446.3411 -27373.2695 309.1713 -200.9962 -152.0071 309841.7553 5.5338 4.6167 LDB: ============= START OF LOAD BALANCING ============== 78672.5 LDB: ============== END OF LOAD BALANCING =============== 78672.5 LDB: =============== DONE WITH MIGRATION ================ 78672.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78672.8 LDB: Largest compute 2548 load 0.038162 is 12.7% of average load 0.299729 LDB: Average compute 0.011374 is 3.8% of average load 0.299729 LDB: TIME 78672.8 LOAD: AVG 0.299729 MAX 0.323625 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78672.8 LOAD: AVG 0.299729 MAX 0.323625 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78672.8 LOAD: AVG 0.299729 MAX 0.316202 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78672.8 LDB: =============== DONE WITH MIGRATION ================ 78672.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49967000 435.456 2.97771 -39.4137 2.97771 480.126 -100.159 -39.4137 -100.159 333.938 GPRESSURE: 49967000 548.232 76.5252 20.0371 29.9139 323.582 -8.71723 46.4876 -87.6544 410.825 PRESSAVG: 49967000 12.5554 82.2153 -14.6685 82.2153 -1.6909 -58.6328 -14.6685 -58.6328 23.8205 GPRESSAVG: 49967000 14.2724 85.1083 -13.2435 83.9567 -0.322412 -58.4659 -16.6442 -58.0732 22.6456 TIMING: 49967000 CPU: 78671.4, 0.00885146/step Wall: 78671.4, 0.00885146/step, 0.0811384 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49967000 1807.2236 10361.1921 6829.8014 78.2932 -67847.1701 -601.4643 0.0000 0.0000 21998.2351 -27373.8890 310.8682 -49372.1241 -27206.2254 309.9111 416.5067 427.5465 310757.0318 11.5617 12.1985 PRESSURE: 49967500 -205.584 331.42 -112.07 331.42 -750.11 -62.2318 -112.07 -62.2318 -134.618 GPRESSURE: 49967500 -71.7713 441.534 -135.857 132.432 -690.259 13.6759 -152.671 -173.484 -282.856 PRESSAVG: 49967500 13.5086 77.7849 30.2593 77.7849 48.6126 -31.2424 30.2593 -31.2424 4.40231 GPRESSAVG: 49967500 15.4134 78.5483 30.5445 77.1514 46.5665 -30.4645 32.1215 -31.7184 3.5821 TIMING: 49967500 CPU: 78675.8, 0.00879423/step Wall: 78675.8, 0.00879422/step, 0.0793923 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49967500 1924.0015 10306.3946 6819.2415 85.6909 -67679.8398 -803.5358 0.0000 0.0000 22041.8742 -27306.1730 311.4849 -49348.0471 -27133.8298 309.1912 -363.4374 -348.2955 311094.5064 22.1745 21.8540 PRESSURE: 49968000 -885.549 239.463 -309.896 239.463 352.308 291.715 -309.896 291.715 21.321 GPRESSURE: 49968000 -698.128 114.066 -200.592 33.9727 186.087 298.704 -346.915 280.844 -14.9284 PRESSAVG: 49968000 7.31821 96.9855 -45.8604 96.9855 -17.2463 -57.9947 -45.8604 -57.9947 26.4437 GPRESSAVG: 49968000 5.52744 97.4456 -46.1572 96.7792 -17.082 -57.0772 -46.4587 -56.8853 25.1452 TIMING: 49968000 CPU: 78680.2, 0.00880597/step Wall: 78680.2, 0.00880597/step, 0.0782753 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49968000 1890.9583 10282.5426 6934.2192 74.7732 -67889.6875 -640.3388 0.0000 0.0000 21938.3757 -27409.1573 310.0223 -49347.5331 -27233.5075 310.6588 -170.6401 -175.6562 310455.0903 5.5052 4.5302 PRESSURE: 49968500 -92.4015 71.9991 -232.97 71.9991 -270.013 -216.82 -232.97 -216.82 -127.138 GPRESSURE: 49968500 -61.4044 -94.4154 -319.47 1.90988 -107.17 -245.17 -359.551 -159.803 -202.382 PRESSAVG: 49968500 -57.0698 55.6929 -1.65845 55.6929 36.9704 -34.189 -1.65845 -34.189 3.10659 GPRESSAVG: 49968500 -56.7853 56.5583 -3.03025 53.9079 38.0537 -34.2394 -2.71566 -34.986 1.91036 TIMING: 49968500 CPU: 78684.6, 0.00878527/step Wall: 78684.6, 0.00878527/step, 0.0768711 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49968500 1858.2542 10415.1305 6861.2386 67.6377 -67740.5015 -668.2146 0.0000 0.0000 21900.2334 -27306.2216 309.4833 -49206.4550 -27127.5817 310.2624 -163.1840 -123.6520 310409.2939 -5.6643 -5.6071 LDB: ============= START OF LOAD BALANCING ============== 78686.6 LDB: ============== END OF LOAD BALANCING =============== 78686.6 LDB: =============== DONE WITH MIGRATION ================ 78686.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78686.9 LDB: Largest compute 280 load 0.037832 is 12.6% of average load 0.301316 LDB: Average compute 0.011374 is 3.8% of average load 0.301316 LDB: TIME 78686.9 LOAD: AVG 0.301316 MAX 0.323645 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78686.9 LOAD: AVG 0.301316 MAX 0.323645 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78686.9 LOAD: AVG 0.301316 MAX 0.319216 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78686.9 LDB: =============== DONE WITH MIGRATION ================ 78686.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49969000 38.714 -298.046 295.778 -298.046 52.746 -60.3527 295.778 -60.3527 -195.091 GPRESSURE: 49969000 11.2743 -268.009 340.642 -141.782 52.934 -106.236 429.439 2.24585 -64.8152 PRESSAVG: 49969000 -42.2802 63.449 27.775 63.449 35.6054 -9.18233 27.775 -9.18233 27.9248 GPRESSAVG: 49969000 -41.7439 64.1764 29.0251 64.9485 37.0026 -7.49514 30.3135 -10.569 27.0202 TIMING: 49969000 CPU: 78689, 0.00883748/step Wall: 78689, 0.00883748/step, 0.0761005 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49969000 1904.9883 10441.8630 6836.1181 88.7141 -67663.9954 -944.3446 0.0000 0.0000 22067.1463 -27269.5103 311.8420 -49336.6565 -27096.7088 310.2258 -34.5437 -0.2023 310477.0296 7.0833 7.4263 PRESSURE: 49969500 865.877 -205.944 -6.71068 -205.944 -357.619 39.9088 -6.71068 39.9088 639.788 GPRESSURE: 49969500 576.181 2.28723 -39.8617 7.91745 -138.112 130.671 -58.0613 9.96017 686.496 PRESSAVG: 49969500 -4.70629 106.573 -13.7124 106.573 31.0325 -0.359119 -13.7124 -0.359119 9.73108 GPRESSAVG: 49969500 -3.38965 105.503 -15.4629 108.637 28.6468 -1.41725 -15.2619 -0.447311 8.80193 TIMING: 49969500 CPU: 78693.4, 0.00879799/step Wall: 78693.4, 0.00879799/step, 0.0745385 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49969500 1843.9743 10290.5800 6850.5323 80.5260 -68050.0534 -461.4958 0.0000 0.0000 21904.0085 -27541.9282 309.5366 -49445.9367 -27366.3414 309.6330 382.6820 374.8551 309112.7838 12.0191 11.3530 PRESSURE: 49970000 -934.343 -442.221 102.499 -442.221 -650.928 -55.5243 102.499 -55.5243 -551.051 GPRESSURE: 49970000 -966.647 -329.273 40.5913 -418.753 -713.567 -185.293 177.13 26.1295 -314.26 PRESSAVG: 49970000 -65.258 31.4212 -77.5159 31.4212 -39.2265 2.24883 -77.5159 2.24883 -5.25831 GPRESSAVG: 49970000 -65.6267 33.9083 -78.3818 31.9281 -38.3004 2.85112 -77.9965 2.08642 -6.28339 TIMING: 49970000 CPU: 78697.9, 0.00886557/step Wall: 78697.9, 0.00886557/step, 0.0738797 hours remaining, 3775.800781 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: 49970000 1927.8964 10316.5807 6817.9371 85.7881 -67779.6697 -652.9001 0.0000 0.0000 21733.6169 -27550.7505 307.1287 -49284.3675 -27379.9972 308.7397 -712.1074 -664.8245 311113.9744 -36.5809 -36.7368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49970000 WRITING COORDINATES TO DCD FILE AT STEP 49970000 WRITING COORDINATES TO RESTART FILE AT STEP 49970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49970000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 78700.7 LDB: ============== END OF LOAD BALANCING =============== 78700.7 LDB: =============== DONE WITH MIGRATION ================ 78700.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78701.1 LDB: Largest compute 280 load 0.041158 is 13.7% of average load 0.301462 LDB: Average compute 0.011406 is 3.8% of average load 0.301462 LDB: TIME 78701.1 LOAD: AVG 0.301462 MAX 0.323339 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78701.1 LOAD: AVG 0.301462 MAX 0.323339 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78701.1 LOAD: AVG 0.301462 MAX 0.319428 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78701.1 LDB: =============== DONE WITH MIGRATION ================ 78701.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49970500 397.421 77.9733 162.148 77.9733 236.397 -98.5777 162.148 -98.5777 -339.644 GPRESSURE: 49970500 496.624 5.88512 183.763 181.91 229.386 -125.974 48.1553 -174.822 -358.014 PRESSAVG: 49970500 3.33748 84.311 -16.4243 84.311 -4.58884 14.0765 -16.4243 14.0765 10.8789 GPRESSAVG: 49970500 5.2966 81.5676 -17.9244 82.0387 -3.30832 14.2663 -17.5853 13.846 9.5176 TIMING: 49970500 CPU: 78702.3, 0.00885395/step Wall: 78702.3, 0.00885395/step, 0.0725532 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49970500 1863.6999 10435.6636 6834.3964 75.5671 -67838.0048 -606.5387 0.0000 0.0000 22021.1848 -27214.0317 311.1925 -49235.2165 -27043.8689 309.3201 98.0581 122.6653 309645.7892 3.2092 3.8353 PRESSURE: 49971000 254.952 75.1806 -548.658 75.1806 -220.991 -131.461 -548.658 -131.461 -92.289 GPRESSURE: 49971000 503.342 -98.846 -562.582 34.802 -210.999 75.9189 -369.253 58.2829 -187.686 PRESSAVG: 49971000 29.6386 32.2507 -85.512 32.2507 -98.4427 3.67906 -85.512 3.67906 25.0252 GPRESSAVG: 49971000 28.8173 36.0755 -85.152 32.6887 -97.3518 6.34103 -82.7168 5.26117 25.1029 TIMING: 49971000 CPU: 78706.7, 0.00882321/step Wall: 78706.7, 0.00882321/step, 0.0710759 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49971000 1942.8813 10259.9578 6827.9188 82.3638 -67790.9678 -670.7567 0.0000 0.0000 22035.7401 -27312.8627 311.3982 -49348.6027 -27132.0813 311.4949 -19.4426 34.8858 310555.3975 -14.5930 -14.4772 PRESSURE: 49971500 -284.06 1.239 -192.38 1.239 -430.343 -8.15952 -192.38 -8.15952 121.197 GPRESSURE: 49971500 -316.751 177.936 -395.654 147.169 -343.674 2.91066 -18.8015 -35.1256 157.591 PRESSAVG: 49971500 68.2503 69.4636 -67.2103 69.4636 -90.2367 34.3494 -67.2103 34.3494 -1.85766 GPRESSAVG: 49971500 67.9144 68.7142 -66.8505 69.4704 -92.2263 34.0826 -69.0617 33.1298 0.238015 TIMING: 49971500 CPU: 78711.1, 0.00884108/step Wall: 78711.1, 0.00884108/step, 0.0699919 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49971500 1862.0191 10440.6849 6791.1511 78.0782 -67668.1566 -793.1471 0.0000 0.0000 21995.7114 -27293.6589 310.8325 -49289.3703 -27128.3311 310.4633 -197.7354 -167.6113 311612.8634 -7.9480 -8.0246 LDB: ============= START OF LOAD BALANCING ============== 78714.8 LDB: ============== END OF LOAD BALANCING =============== 78714.8 LDB: =============== DONE WITH MIGRATION ================ 78714.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78715.2 LDB: Largest compute 2536 load 0.039200 is 13.0% of average load 0.301668 LDB: Average compute 0.011372 is 3.8% of average load 0.301668 LDB: TIME 78715.2 LOAD: AVG 0.301668 MAX 0.322685 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78715.2 LOAD: AVG 0.301668 MAX 0.322685 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78715.2 LOAD: AVG 0.301668 MAX 0.319415 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78715.2 LDB: =============== DONE WITH MIGRATION ================ 78715.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49972000 51.651 -134.596 -379.486 -134.596 -168.275 191.786 -379.486 191.786 215.997 GPRESSURE: 49972000 172.736 -147.403 -316.954 94.6373 40.797 212.095 -319.109 192.939 -1.13409 PRESSAVG: 49972000 11.293 46.461 -36.8789 46.461 -20.1376 70.2769 -36.8789 70.2769 3.09238 GPRESSAVG: 49972000 12.2293 45.928 -38.1906 48.7016 -17.9478 68.6541 -38.1875 69.1217 0.459427 TIMING: 49972000 CPU: 78715.5, 0.00881502/step Wall: 78715.5, 0.00881502/step, 0.0685613 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49972000 1844.2877 10348.9441 6804.0819 83.5476 -67934.4443 -465.2206 0.0000 0.0000 22027.6450 -27291.1586 311.2838 -49318.8036 -27118.2247 310.3173 33.1243 70.7995 309790.8760 -1.9174 -1.7530 PRESSURE: 49972500 246.569 -79.4623 -320.805 -79.4623 388.962 392.076 -320.805 392.076 -71.687 GPRESSURE: 49972500 192.653 -33.0259 -279.816 43.2535 399.261 348.292 -433.564 570.087 -67.5576 PRESSAVG: 49972500 73.6784 -16.8681 -49.6984 -16.8681 -39.8359 41.3415 -49.6984 41.3415 15.9328 GPRESSAVG: 49972500 74.2576 -16.8986 -49.2839 -15.5479 -40.2638 42.6636 -50.8466 40.6396 17.7175 TIMING: 49972500 CPU: 78720, 0.00886209/step Wall: 78720, 0.00886209/step, 0.0676965 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49972500 1865.9685 10386.6885 6862.9437 92.3869 -67785.4965 -661.3980 0.0000 0.0000 22007.3864 -27231.5206 310.9975 -49238.9070 -27055.3882 311.0085 187.9480 174.7855 309492.9080 16.5918 17.2371 PRESSURE: 49973000 -268.956 154.62 -205.147 154.62 -138.831 -192.35 -205.147 -192.35 451.242 GPRESSURE: 49973000 -56.7397 205.074 -163.237 186.626 -86.5827 -347.411 22.6348 -38.9737 281.633 PRESSAVG: 49973000 19.9762 43.9633 59.1413 43.9633 -109.447 -13.756 59.1413 -13.756 -1.84321 GPRESSAVG: 49973000 18.2229 44.9029 57.1018 46.5185 -107.383 -14.7955 59.2632 -15.145 -3.17254 TIMING: 49973000 CPU: 78724.4, 0.00884836/step Wall: 78724.4, 0.00884836/step, 0.0663627 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49973000 1845.5998 10366.1988 6833.5142 72.5519 -67726.6088 -749.6009 0.0000 0.0000 22015.1182 -27343.2268 311.1068 -49358.3450 -27163.3969 311.7472 14.4850 46.1037 309364.4605 -30.4380 -30.7775 LDB: ============= START OF LOAD BALANCING ============== 78729 LDB: ============== END OF LOAD BALANCING =============== 78729 LDB: =============== DONE WITH MIGRATION ================ 78729 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78729.3 LDB: Largest compute 280 load 0.041031 is 13.6% of average load 0.302060 LDB: Average compute 0.011447 is 3.8% of average load 0.302060 LDB: TIME 78729.3 LOAD: AVG 0.30206 MAX 0.325516 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78729.3 LOAD: AVG 0.30206 MAX 0.325516 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78729.3 LOAD: AVG 0.30206 MAX 0.319553 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78729.3 LDB: =============== DONE WITH MIGRATION ================ 78729.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49973500 313.922 90.2974 -181.393 90.2974 221.533 149.726 -181.393 149.726 124.005 GPRESSURE: 49973500 377.189 156.16 -111.857 140.8 229.396 213.636 -335.913 48.5275 116.71 PRESSAVG: 49973500 75.42 2.39907 39.0704 2.39907 -73.5924 -69.54 39.0704 -69.54 -22.3646 GPRESSAVG: 49973500 75.8109 2.45373 40.1888 1.13511 -72.4274 -69.5941 38.2766 -71.0969 -21.3951 TIMING: 49973500 CPU: 78728.8, 0.00881241/step Wall: 78728.8, 0.00881241/step, 0.0648691 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49973500 1855.5037 10328.4194 6843.7844 101.1904 -67895.9951 -632.0996 0.0000 0.0000 21845.8721 -27553.3247 308.7150 -49399.1968 -27381.9683 311.1558 219.8200 241.0985 309103.6412 -6.8457 -6.0039 PRESSURE: 49974000 154.126 208.713 4.08834 208.713 -11.8027 -285.457 4.08834 -285.457 112.209 GPRESSURE: 49974000 216.687 -13.4074 156.493 118.755 62.3899 -165.337 -94.9541 -271.526 68.0166 PRESSAVG: 49974000 108.761 10.112 -20.5094 10.112 -64.9732 -42.2598 -20.5094 -42.2598 29.9726 GPRESSAVG: 49974000 107.555 10.9304 -20.7155 12.3737 -65.2626 -42.0825 -22.3835 -43.5823 30.3725 TIMING: 49974000 CPU: 78733.2, 0.00884641/step Wall: 78733.2, 0.00884641/step, 0.0638908 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49974000 1910.6673 10307.9081 6822.8632 83.5327 -67803.3272 -671.7490 0.0000 0.0000 22106.5828 -27243.5221 312.3993 -49350.1049 -27075.1747 310.2602 84.8441 115.6978 309372.5484 24.5868 24.2217 PRESSURE: 49974500 -510.078 -123.488 -147.927 -123.488 -555.91 -296.932 -147.927 -296.932 -330.844 GPRESSURE: 49974500 -449.091 -64.2796 -116.643 -116.537 -603.308 -98.5417 -59.4693 -102.265 -315.822 PRESSAVG: 49974500 13.6189 4.07405 65.4185 4.07405 -55.7202 37.9312 65.4185 37.9312 -12.704 GPRESSAVG: 49974500 13.554 2.83486 65.3758 4.30096 -60.2847 38.4191 65.2097 38.5067 -10.0094 TIMING: 49974500 CPU: 78737.7, 0.00886589/step Wall: 78737.7, 0.00886589/step, 0.0628 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49974500 1827.0519 10337.1294 6843.2669 83.8865 -67575.2166 -709.9199 0.0000 0.0000 22100.8593 -27092.9427 312.3184 -49193.8019 -26916.9799 311.1185 -465.6106 -456.0736 310179.8195 -18.2684 -18.9134 LDB: ============= START OF LOAD BALANCING ============== 78743.1 LDB: ============== END OF LOAD BALANCING =============== 78743.1 LDB: =============== DONE WITH MIGRATION ================ 78743.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78743.5 LDB: Largest compute 280 load 0.040695 is 13.5% of average load 0.301483 LDB: Average compute 0.011413 is 3.8% of average load 0.301483 LDB: TIME 78743.5 LOAD: AVG 0.301483 MAX 0.325144 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78743.5 LOAD: AVG 0.301483 MAX 0.325144 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78743.5 LOAD: AVG 0.301483 MAX 0.318836 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78743.5 LDB: =============== DONE WITH MIGRATION ================ 78743.5 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49975000 WRITING COORDINATES TO RESTART FILE AT STEP 49975000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49975000 -396.59 17.4198 -283.826 17.4198 -23.3879 -88.8501 -283.826 -88.8501 -760.428 GPRESSURE: 49975000 -409.808 272.406 -216.374 274.571 46.427 -66.4027 -113.273 -126.718 -731.685 PRESSAVG: 49975000 41.5523 25.1386 -37.3102 25.1386 -63.0349 -7.43492 -37.3102 -7.43492 -17.7935 GPRESSAVG: 49975000 38.4272 23.6027 -36.377 28.6471 -61.9695 -7.03804 -38.743 -9.25626 -15.9632 TIMING: 49975000 CPU: 78742.1, 0.00886778/step Wall: 78742.1, 0.00886778/step, 0.0615818 hours remaining, 3775.800781 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: 49975000 1853.9746 10238.1525 6847.2417 79.9174 -67493.0038 -829.4042 0.0000 0.0000 22021.0033 -27282.1185 311.1899 -49303.1218 -27110.8100 311.5452 -393.4683 -365.0219 310544.4912 -13.0920 -13.1685 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49975000 PRESSURE: 49975500 484.342 -151.454 252.349 -151.454 303.87 207.448 252.349 207.448 -228.796 GPRESSURE: 49975500 289.491 -192.709 242.045 2.9178 411.959 255.316 408.233 99.261 -169.939 PRESSAVG: 49975500 91.573 0.834783 71.0884 0.834783 -63.8091 38.4228 71.0884 38.4228 -8.99615 GPRESSAVG: 49975500 91.9519 0.67129 70.0078 -0.523594 -64.4334 39.0908 73.2955 36.0708 -9.41524 TIMING: 49975500 CPU: 78746.6, 0.00897081/step Wall: 78746.6, 0.00897081/step, 0.0610513 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49975500 1879.3380 10407.7577 6855.8790 78.4450 -67879.1419 -748.5453 0.0000 0.0000 22046.6626 -27359.6050 311.5525 -49406.2676 -27184.8283 310.8358 186.4719 177.1707 308784.9919 6.2559 6.0344 PRESSURE: 49976000 478.203 192.184 226.504 192.184 67.8454 57.0726 226.504 57.0726 -930.724 GPRESSURE: 49976000 321.423 173.724 223.993 119.999 10.5651 260.629 139.327 148.449 -701.129 PRESSAVG: 49976000 135.688 -32.396 26.3107 -32.396 -91.2615 -82.1464 26.3107 -82.1464 9.80964 GPRESSAVG: 49976000 135.875 -31.5358 26.8548 -31.8081 -90.6565 -81.0015 25.4699 -81.3621 7.57934 TIMING: 49976000 CPU: 78751, 0.00888804/step Wall: 78751, 0.00888804/step, 0.0592536 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49976000 1872.9775 10306.4269 6852.8378 83.4848 -67766.8047 -663.2507 0.0000 0.0000 21911.3722 -27402.9562 309.6407 -49314.3284 -27228.4944 310.0696 -128.2253 -123.0467 310271.6046 18.0786 17.5993 PRESSURE: 49976500 232.415 101.025 126.057 101.025 -281.297 433.33 126.057 433.33 -53.4361 GPRESSURE: 49976500 372.093 129.663 52.9179 99.653 -375.327 356.324 166.909 414.881 -28.0954 PRESSAVG: 49976500 41.9465 75.5465 -5.39017 75.5465 -46.5425 37.8916 -5.39017 37.8916 1.32587 GPRESSAVG: 49976500 42.0023 76.8744 -6.14485 77.4248 -46.0259 38.8088 -5.99847 37.2556 0.248965 TIMING: 49976500 CPU: 78755.5, 0.00887946/step Wall: 78755.5, 0.00887946/step, 0.0579631 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49976500 1853.4451 10275.2303 6818.3667 84.8031 -67816.2019 -662.1566 0.0000 0.0000 21906.9456 -27539.5676 309.5781 -49446.5132 -27377.7005 309.4926 -34.1062 -10.4432 310504.9853 -1.0901 -1.2582 LDB: ============= START OF LOAD BALANCING ============== 78757.4 LDB: ============== END OF LOAD BALANCING =============== 78757.4 LDB: =============== DONE WITH MIGRATION ================ 78757.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78757.8 LDB: Largest compute 280 load 0.040632 is 13.5% of average load 0.300656 LDB: Average compute 0.011365 is 3.8% of average load 0.300656 LDB: TIME 78757.8 LOAD: AVG 0.300656 MAX 0.322772 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78757.8 LOAD: AVG 0.300656 MAX 0.322772 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78757.8 LOAD: AVG 0.300656 MAX 0.318377 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78757.8 LDB: =============== DONE WITH MIGRATION ================ 78757.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49977000 323.4 13.1687 386.459 13.1687 -286.563 80.8971 386.459 80.8971 39.9845 GPRESSURE: 49977000 407.944 71.3311 125.066 105.585 -260.54 180.697 189.419 39.5798 84.9557 PRESSAVG: 49977000 4.04953 24.0126 18.2736 24.0126 -44.9916 29.1206 18.2736 29.1206 -21.3086 GPRESSAVG: 49977000 4.37497 23.5076 17.1469 23.1623 -45.6726 27.3629 19.9273 28.3628 -22.4276 TIMING: 49977000 CPU: 78759.9, 0.00883781/step Wall: 78759.9, 0.00883781/step, 0.0564638 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49977000 1878.1100 10257.3598 6854.7554 87.4300 -67610.4901 -804.6761 0.0000 0.0000 22014.1870 -27323.3239 311.0936 -49337.5110 -27144.3004 309.9350 25.6072 77.4534 309371.7431 -20.7502 -21.2417 PRESSURE: 49977500 213.247 391.49 247.293 391.49 123.799 -308.414 247.293 -308.414 -681.859 GPRESSURE: 49977500 225.512 184.275 324.934 454.091 113.98 -332.788 174.3 -405.643 -633.55 PRESSAVG: 49977500 12.3977 18.6489 44.6679 18.6489 -37.9457 6.51601 44.6679 6.51601 -20.3614 GPRESSAVG: 49977500 10.9826 18.0321 46.0552 19.0035 -36.2075 7.44249 43.3841 7.28834 -19.2799 TIMING: 49977500 CPU: 78764.3, 0.00880115/step Wall: 78764.3, 0.00880115/step, 0.0550072 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49977500 1839.9141 10272.3756 6902.3632 78.6678 -67575.3796 -707.3626 0.0000 0.0000 22005.8362 -27183.5854 310.9756 -49189.4216 -27011.8257 311.1091 -114.9379 -98.0194 311118.8360 -15.3031 -14.8349 PRESSURE: 49978000 -68.1219 -101.089 255.189 -101.089 -269.008 -114.851 255.189 -114.851 -519.695 GPRESSURE: 49978000 -86.3015 -62.7327 344.258 -142.604 -135.121 -27.6922 364.783 -77.228 -599.45 PRESSAVG: 49978000 -0.877568 31.3514 5.07994 31.3514 -10.3404 37.3636 5.07994 37.3636 -1.88165 GPRESSAVG: 49978000 -3.17414 32.9047 3.32149 30.9622 -8.25761 36.5261 5.95938 39.4511 -1.5388 TIMING: 49978000 CPU: 78768.7, 0.00886827/step Wall: 78768.7, 0.00886827/step, 0.054195 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49978000 1861.7701 10418.0134 6796.3630 83.8318 -67356.6112 -955.2312 0.0000 0.0000 21908.8836 -27242.9806 309.6055 -49151.8641 -27071.3537 310.8436 -285.6082 -273.6242 311826.3288 -4.3665 -4.3235 LDB: ============= START OF LOAD BALANCING ============== 78771.5 LDB: ============== END OF LOAD BALANCING =============== 78771.5 LDB: =============== DONE WITH MIGRATION ================ 78771.5 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78771.9 LDB: Largest compute 113 load 0.039652 is 13.2% of average load 0.300586 LDB: Average compute 0.011372 is 3.8% of average load 0.300586 LDB: TIME 78771.9 LOAD: AVG 0.300586 MAX 0.319942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78771.9 LOAD: AVG 0.300586 MAX 0.319942 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78771.9 LOAD: AVG 0.300586 MAX 0.318504 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78771.9 LDB: =============== DONE WITH MIGRATION ================ 78771.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49978500 368.811 -241.147 0.748946 -241.147 8.29207 40.969 0.748946 40.969 -140.289 GPRESSURE: 49978500 363.231 -220.591 -12.6857 -354.941 -49.7244 190.351 -102.365 107.898 -32.8068 PRESSAVG: 49978500 -12.7792 1.46108 -17.2745 1.46108 -51.9603 1.72941 -17.2745 1.72941 1.26637 GPRESSAVG: 49978500 -11.9013 -1.12641 -17.0166 1.8311 -52.3763 1.37462 -17.8281 3.48595 2.11511 TIMING: 49978500 CPU: 78773.1, 0.008862/step Wall: 78773.1, 0.008862/step, 0.0529258 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49978500 1879.5533 10438.5292 6800.3951 80.2238 -67406.0677 -812.5707 0.0000 0.0000 21738.5971 -27281.3399 307.1991 -49019.9370 -27113.6034 309.9606 78.9379 93.5667 310263.5602 -21.1577 -20.7208 PRESSURE: 49979000 345.905 133.387 195.792 133.387 350.635 -99.4601 195.792 -99.4601 298.911 GPRESSURE: 49979000 307.965 -50.4891 59.0772 203.906 257.156 -21.5125 85.5021 -121.513 395.759 PRESSAVG: 49979000 -3.16386 31.8594 -1.69936 31.8594 -35.5558 -8.10389 -1.69936 -8.10389 21.149 GPRESSAVG: 49979000 -2.73998 32.1472 -1.86007 31.7692 -37.8735 -8.79901 -1.7512 -9.31386 19.5077 TIMING: 49979000 CPU: 78777.6, 0.00880859/step Wall: 78777.6, 0.00880859/step, 0.0513834 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49979000 1896.7344 10404.5753 6858.7747 91.5498 -68060.4961 -451.8845 0.0000 0.0000 22080.3339 -27180.4124 312.0283 -49260.7464 -27012.3908 310.9428 331.8169 320.2931 310503.1367 -5.8569 -7.0353 PRESSURE: 49979500 195.122 -28.528 -220.854 -28.528 -550.232 158.871 -220.854 158.871 -454.437 GPRESSURE: 49979500 32.84 -38.3702 -50.4291 -60.104 -313.115 115.817 -218.017 182.735 -409.598 PRESSAVG: 49979500 90.4603 28.8487 -2.59068 28.8487 -70.9428 -60.624 -2.59068 -60.624 5.69552 GPRESSAVG: 49979500 92.3355 25.8821 -0.504747 31.83 -70.5891 -57.3035 -3.34376 -60.4555 5.87164 TIMING: 49979500 CPU: 78782, 0.00885098/step Wall: 78782, 0.00885098/step, 0.0504014 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49979500 1880.9976 10196.8389 6856.2719 82.9452 -67753.7039 -778.7298 0.0000 0.0000 22032.8083 -27482.5717 311.3567 -49515.3800 -27302.0704 309.7256 -269.8491 -229.9577 309792.9881 8.4044 9.2060 LDB: ============= START OF LOAD BALANCING ============== 78785.7 LDB: ============== END OF LOAD BALANCING =============== 78785.7 LDB: =============== DONE WITH MIGRATION ================ 78785.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78786 LDB: Largest compute 113 load 0.038928 is 12.9% of average load 0.301335 LDB: Average compute 0.011409 is 3.8% of average load 0.301335 LDB: TIME 78786.1 LOAD: AVG 0.301335 MAX 0.321758 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78786.1 LOAD: AVG 0.301335 MAX 0.321758 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78786.1 LOAD: AVG 0.301335 MAX 0.31876 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78786.1 LDB: =============== DONE WITH MIGRATION ================ 78786.1 Info: useSync: 1 useProxySync: 0 WRITING COORDINATES TO DCD FILE AT STEP 49980000 WRITING COORDINATES TO RESTART FILE AT STEP 49980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49980000 -304.14 -203.9 -161.664 -203.9 217.483 -101.234 -161.664 -101.234 -205.412 GPRESSURE: 49980000 -310.519 -162.224 -36.6428 -191.491 133.073 -258.939 -100.326 -104.526 -124.341 PRESSAVG: 49980000 78.4058 13.1917 -30.2673 13.1917 -45.8001 -18.9951 -30.2673 -18.9951 43.4598 GPRESSAVG: 49980000 74.077 13.6717 -34.273 11.1488 -45.7805 -22.2837 -28.7661 -19.4598 45.1273 TIMING: 49980000 CPU: 78786.4, 0.00889752/step Wall: 78786.4, 0.00889752/step, 0.0494307 hours remaining, 3775.800781 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: 49980000 1889.4488 10385.5414 6903.8466 89.2598 -67913.1313 -746.0700 0.0000 0.0000 22078.4166 -27312.6882 312.0013 -49391.1047 -27143.9767 310.0908 -97.3560 -100.5955 309737.6110 25.3552 24.4746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49980000 PRESSURE: 49980500 -656.453 -161.032 521.631 -161.032 -1240.29 -85.3292 521.631 -85.3292 -788.109 GPRESSURE: 49980500 -622.37 37.2834 250.507 -202.535 -1041.77 -141.773 343.082 -45.4736 -987.466 PRESSAVG: 49980500 17.3715 10.6263 39.5928 10.6263 -43.3904 66.0813 39.5928 66.0813 -0.469291 GPRESSAVG: 49980500 19.3511 11.7781 41.0664 8.625 -44.1019 68.4342 39.5583 67.3739 -1.13132 TIMING: 49980500 CPU: 78790.8, 0.00882686/step Wall: 78790.8, 0.00882686/step, 0.0478122 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49980500 1929.2707 10355.7398 6900.3275 80.8102 -67760.7953 -736.9186 0.0000 0.0000 21958.0535 -27273.5123 310.3003 -49231.5658 -27110.3856 310.0496 -894.9521 -883.8674 310218.9026 -8.8294 -8.6274 PRESSURE: 49981000 -83.3701 67.3563 -57.6819 67.3563 -864.732 37.0455 -57.6819 37.0455 -423.952 GPRESSURE: 49981000 -202.09 239.581 20.7568 115.409 -719.958 -246.764 -104.862 14.8553 -385.979 PRESSAVG: 49981000 35.2276 54.8651 -21.968 54.8651 -48.4184 0.357434 -21.968 0.357434 22.525 GPRESSAVG: 49981000 33.9712 55.4512 -22.0315 55.8266 -48.5085 0.765326 -20.5668 1.31714 24.127 TIMING: 49981000 CPU: 78795.3, 0.00884428/step Wall: 78795.3, 0.00884428/step, 0.0466782 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49981000 1885.7431 10406.6444 6908.3452 71.9465 -67483.2703 -840.2046 0.0000 0.0000 21794.5231 -27256.2726 307.9894 -49050.7957 -27082.3482 311.0366 -457.3514 -436.0089 310486.0869 3.1114 3.1966 LDB: ============= START OF LOAD BALANCING ============== 78799.9 LDB: ============== END OF LOAD BALANCING =============== 78799.9 LDB: =============== DONE WITH MIGRATION ================ 78799.9 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78800.2 LDB: Largest compute 110 load 0.039132 is 13.0% of average load 0.300606 LDB: Average compute 0.011381 is 3.8% of average load 0.300606 LDB: TIME 78800.2 LOAD: AVG 0.300606 MAX 0.323432 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78800.2 LOAD: AVG 0.300606 MAX 0.323432 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78800.2 LOAD: AVG 0.300606 MAX 0.318366 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78800.2 LDB: =============== DONE WITH MIGRATION ================ 78800.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49981500 -382.649 -79.8412 -159.469 -79.8412 67.8145 -168.714 -159.469 -168.714 35.5129 GPRESSURE: 49981500 -368.526 -307.683 0.882309 78.6921 25.6959 -94.3809 -208.239 -147.104 70.3428 PRESSAVG: 49981500 66.4482 0.984906 27.7232 0.984906 -60.3974 -7.81798 27.7232 -7.81798 -2.99463 GPRESSAVG: 49981500 68.4287 -1.45723 27.9724 0.644354 -60.4681 -8.7403 26.9017 -7.70508 -5.48474 TIMING: 49981500 CPU: 78799.7, 0.00893808/step Wall: 78799.7, 0.00893808/step, 0.0459318 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49981500 1816.4173 10393.6868 6859.4197 82.9515 -67599.8501 -741.2573 0.0000 0.0000 21801.5704 -27387.0617 308.0890 -49188.6321 -27219.1574 309.7525 -93.1073 -90.8290 312757.6979 1.0187 0.8253 PRESSURE: 49982000 -120.099 -87.0717 -294.329 -87.0717 -334.184 -58.1664 -294.329 -58.1664 -68.1858 GPRESSURE: 49982000 -59.2402 -64.0122 -174.847 10.0946 -293.126 72.6091 54.694 -49.8169 -86.6502 PRESSAVG: 49982000 35.7119 39.8752 -27.6568 39.8752 -15.5108 78.4631 -27.6568 78.4631 -28.431 GPRESSAVG: 49982000 35.9573 39.8313 -28.0684 38.6525 -14.8999 77.3067 -29.5099 77.2485 -28.3708 TIMING: 49982000 CPU: 78804.2, 0.00889266/step Wall: 78804.2, 0.00889266/step, 0.0444633 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49982000 1824.9338 10368.0109 6882.2976 77.1800 -67742.7410 -547.4919 0.0000 0.0000 21974.7598 -27163.0507 310.5364 -49137.8105 -26985.3078 309.7491 -174.1562 -146.3390 311067.4146 -2.7433 -2.4378 PRESSURE: 49982500 -245.36 148.855 -280.606 148.855 -96.3674 112.678 -280.606 112.678 -208.215 GPRESSURE: 49982500 -113.333 130.353 -147.677 39.2623 -241.584 60.2682 -120.074 6.27124 -132.535 PRESSAVG: 49982500 32.5449 112.83 -52.6851 112.83 -40.4932 -10.3491 -52.6851 -10.3491 -12.8181 GPRESSAVG: 49982500 33.6116 113.812 -50.0103 111.625 -40.4313 -11.0596 -55.0347 -10.054 -12.5367 TIMING: 49982500 CPU: 78808.6, 0.00889892/step Wall: 78808.6, 0.00889892/step, 0.0432586 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49982500 1860.7932 10313.7470 6826.8470 73.8993 -67468.6451 -825.7713 0.0000 0.0000 21974.4607 -27244.6693 310.5322 -49219.1299 -27076.6724 310.6991 -183.3143 -162.4837 310110.4402 -6.9222 -6.4521 LDB: ============= START OF LOAD BALANCING ============== 78814.1 LDB: ============== END OF LOAD BALANCING =============== 78814.1 LDB: =============== DONE WITH MIGRATION ================ 78814.1 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78814.4 LDB: Largest compute 280 load 0.041152 is 13.6% of average load 0.302206 LDB: Average compute 0.011407 is 3.8% of average load 0.302206 LDB: TIME 78814.4 LOAD: AVG 0.302206 MAX 0.325123 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78814.5 LOAD: AVG 0.302206 MAX 0.325123 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78814.5 LOAD: AVG 0.302206 MAX 0.320093 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78814.5 LDB: =============== DONE WITH MIGRATION ================ 78814.5 Info: useSync: 1 useProxySync: 0 PRESSURE: 49983000 -517.8 41.8899 172.151 41.8899 139.862 176.202 172.151 176.202 276.775 GPRESSURE: 49983000 -607.298 59.266 255.67 -72.4867 331.777 24.077 29.5165 435.991 242.889 PRESSAVG: 49983000 39.2295 26.8615 -5.59993 26.8615 -33.3838 26.3723 -5.59993 26.3723 -2.87976 GPRESSAVG: 49983000 40.2467 29.2938 -2.68725 28.2788 -33.4047 27.1598 -5.80934 25.4514 -2.17162 TIMING: 49983000 CPU: 78813, 0.00883349/step Wall: 78813, 0.00883349/step, 0.0417137 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49983000 1905.5552 10468.6852 6911.6592 85.9610 -67493.4236 -760.3641 0.0000 0.0000 22019.4180 -26862.5092 311.1675 -48881.9272 -26684.0364 311.6636 -33.7212 -10.8773 310485.5335 0.9887 1.5568 PRESSURE: 49983500 -336.934 -269.889 50.1937 -269.889 -849.52 -115.774 50.1937 -115.774 -348.294 GPRESSURE: 49983500 -363.679 -323.717 -28.2064 -193.946 -667.652 -341.456 -44.8011 93.8761 -413.999 PRESSAVG: 49983500 -15.2466 32.3318 -7.5199 32.3318 -29.6217 -5.8962 -7.5199 -5.8962 38.4242 GPRESSAVG: 49983500 -13.143 31.7296 -8.68141 33.2588 -29.4302 -5.06923 -6.03531 -5.01926 37.6168 TIMING: 49983500 CPU: 78817.4, 0.00880382/step Wall: 78817.4, 0.00880382/step, 0.0403508 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49983500 1899.2224 10338.0403 6857.8232 86.9404 -67789.1970 -657.2720 0.0000 0.0000 22053.1577 -27211.2849 311.6443 -49264.4427 -27041.4304 311.5371 -511.5829 -481.7764 312005.8654 -2.1480 -1.6521 PRESSURE: 49984000 160.778 128.367 -105.38 128.367 -100.942 33.7054 -105.38 33.7054 -11.9767 GPRESSURE: 49984000 196.392 -38.7722 67.1694 271.43 129.102 7.12485 139.517 224.004 -156.836 PRESSAVG: 49984000 -23.1436 0.996504 -58.2426 0.996504 47.6346 46.347 -58.2426 46.347 12.3508 GPRESSAVG: 49984000 -24.035 2.19227 -57.3258 -0.512957 46.3906 46.9961 -56.5874 46.8382 11.9389 TIMING: 49984000 CPU: 78821.9, 0.00884091/step Wall: 78821.9, 0.00884091/step, 0.0392929 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49984000 1881.4752 10295.2595 6881.1965 78.9701 -67438.9400 -811.3101 0.0000 0.0000 21916.5878 -27196.7611 309.7144 -49113.3489 -27023.0759 310.2004 15.9530 56.2194 310724.7289 12.2806 11.4315 PRESSURE: 49984500 -76.5635 -387.198 293.656 -387.198 -96.5857 356.111 293.656 356.111 261.661 GPRESSURE: 49984500 -138.27 -441.05 329.242 -449.139 -75.1218 207.192 188.382 200.016 343.544 PRESSAVG: 49984500 -3.31456 22.2297 4.93379 22.2297 40.1495 -17.3831 4.93379 -17.3831 -38.2478 GPRESSAVG: 49984500 -2.84665 20.3691 6.25267 22.1798 40.1359 -18.8636 2.83267 -17.6024 -37.748 TIMING: 49984500 CPU: 78826.3, 0.00882897/step Wall: 78826.3, 0.00882897/step, 0.0380136 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49984500 1871.4191 10478.5312 6823.1253 92.1470 -67805.3220 -537.9868 0.0000 0.0000 22138.7389 -26939.3472 312.8537 -49078.0861 -26771.3662 312.5170 29.5039 43.3839 310338.3457 -0.4710 -0.1529 LDB: ============= START OF LOAD BALANCING ============== 78828.2 LDB: ============== END OF LOAD BALANCING =============== 78828.2 LDB: =============== DONE WITH MIGRATION ================ 78828.2 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78828.6 LDB: Largest compute 116 load 0.041192 is 13.7% of average load 0.300573 LDB: Average compute 0.011359 is 3.8% of average load 0.300573 LDB: TIME 78828.6 LOAD: AVG 0.300573 MAX 0.322462 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78828.6 LOAD: AVG 0.300573 MAX 0.322462 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78828.6 LOAD: AVG 0.300573 MAX 0.31745 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78828.6 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78828.6 PRESSURE: 49985000 -204.02 -315.095 -302.513 -315.095 201.976 133.475 -302.513 133.475 -17.0028 GPRESSURE: 49985000 -124.532 -113.919 -428.354 -307.459 226.347 -17.1096 -474.15 128.876 -113.213 PRESSAVG: 49985000 43.8582 22.2806 -63.0181 22.2806 -37.041 80.2869 -63.0181 80.2869 -13.2045 GPRESSAVG: 49985000 44.7035 21.0524 -63.4015 24.6625 -35.5965 80.5422 -62.3889 81.9589 -14.2414 TIMING: 49985000 CPU: 78830.7, 0.00882169/step Wall: 78830.7, 0.00882169/step, 0.036757 hours remaining, 3775.800781 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: 49985000 1881.7813 10305.6001 6862.8998 100.9329 -67678.5786 -655.8023 0.0000 0.0000 21972.0414 -27211.1254 310.4980 -49183.1668 -27032.4587 311.4394 -6.3490 -3.7992 311505.0013 -2.1291 -1.7114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49985000 WRITING COORDINATES TO DCD FILE AT STEP 49985000 WRITING COORDINATES TO RESTART FILE AT STEP 49985000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49985500 -461.524 -153.313 94.7572 -153.313 -927.287 318.731 94.7572 318.731 120.136 GPRESSURE: 49985500 -532.666 -101.709 177.834 -156.823 -828.529 288.629 133.199 229.382 177.849 PRESSAVG: 49985500 -9.44301 -24.2605 -39.5203 -24.2605 -10.5971 28.6401 -39.5203 28.6401 13.304 GPRESSAVG: 49985500 -9.73134 -22.8535 -39.9576 -25.8565 -12.5054 30.1499 -38.7441 26.7903 15.8537 TIMING: 49985500 CPU: 78835.1, 0.00891074/step Wall: 78835.1, 0.00891074/step, 0.0358905 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49985500 1918.7120 10321.7902 6841.8320 86.0678 -67990.0592 -625.8603 0.0000 0.0000 21847.7248 -27599.7926 308.7412 -49447.5174 -27424.8118 310.0659 -422.8916 -394.4488 309747.0066 -2.2454 -2.1277 PRESSURE: 49986000 533.293 232.831 135.752 232.831 -171.927 -299.475 135.752 -299.475 771.434 GPRESSURE: 49986000 482.984 307.986 76.7682 219.746 -41.3265 -136.124 181.063 -118.753 678.423 PRESSAVG: 49986000 3.29908 -7.86528 -5.29443 -7.86528 6.1085 -19.284 -5.29443 -19.284 17.8026 GPRESSAVG: 49986000 3.19464 -8.03256 -6.23222 -7.30089 6.14394 -17.8825 -6.20058 -17.8733 17.9982 TIMING: 49986000 CPU: 78839.6, 0.00889925/step Wall: 78839.6, 0.00889925/step, 0.0346082 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49986000 1874.3859 10341.7272 6849.5040 73.8538 -67958.3377 -562.0029 0.0000 0.0000 22055.9021 -27324.9677 311.6831 -49380.8697 -27156.5691 310.2713 377.5999 373.3603 309643.7860 9.0701 9.1123 LDB: ============= START OF LOAD BALANCING ============== 78842.4 LDB: ============== END OF LOAD BALANCING =============== 78842.4 LDB: =============== DONE WITH MIGRATION ================ 78842.4 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78842.8 LDB: Largest compute 280 load 0.041163 is 13.7% of average load 0.300517 LDB: Average compute 0.011356 is 3.8% of average load 0.300517 LDB: TIME 78842.8 LOAD: AVG 0.300517 MAX 0.320942 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78842.8 LOAD: AVG 0.300517 MAX 0.320942 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78842.8 LOAD: AVG 0.300517 MAX 0.317065 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78842.8 LDB: =============== DONE WITH MIGRATION ================ 78842.8 Info: useSync: 1 useProxySync: 0 PRESSURE: 49986500 -3.81506 159.676 398.36 159.676 48.3268 208.96 398.36 208.96 160.017 GPRESSURE: 49986500 7.64099 233.816 332.706 36.069 245.726 265.29 171.068 12.4028 46.0514 PRESSAVG: 49986500 -9.5606 45.6498 -56.5342 45.6498 -33.121 -35.6645 -56.5342 -35.6645 -12.478 GPRESSAVG: 49986500 -7.40014 44.9557 -57.2986 45.2743 -35.0181 -34.8868 -55.4923 -35.3604 -13.3536 TIMING: 49986500 CPU: 78844, 0.0089014/step Wall: 78844, 0.00890141/step, 0.0333803 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49986500 1897.2887 10474.6639 6832.0430 95.8912 -67895.3719 -520.2593 0.0000 0.0000 21946.5180 -27169.2264 310.1373 -49115.7444 -26994.4548 311.8580 68.1763 99.8060 310480.2475 -18.3865 -18.5906 PRESSURE: 49987000 821.467 78.6181 413.629 78.6181 -88.3679 122.136 413.629 122.136 777.391 GPRESSURE: 49987000 645.453 -47.5431 527.871 39.6791 47.3179 238.263 376.094 228.096 823.311 PRESSAVG: 49987000 24.2814 16.4889 -18.9109 16.4889 -28.6715 -15.9884 -18.9109 -15.9884 -32.5396 GPRESSAVG: 49987000 23.64 16.9979 -18.3701 18.2959 -27.6057 -15.9799 -18.8903 -16.1545 -32.3918 TIMING: 49987000 CPU: 78848.5, 0.00894287/step Wall: 78848.5, 0.00894287/step, 0.0322937 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49987000 1850.2582 10354.9221 6808.0624 74.2244 -67846.0224 -516.5705 0.0000 0.0000 22257.2412 -27017.8846 314.5283 -49275.1258 -26843.6725 312.1759 503.4968 505.3607 310543.7324 -12.3099 -12.1191 PRESSURE: 49987500 13.1493 -135.431 -228.583 -135.431 113.411 -259.313 -228.583 -259.313 108.559 GPRESSURE: 49987500 66.4092 3.6117 -271.711 -166.653 -25.2172 -155.985 -67.9627 -88.8652 239.884 PRESSAVG: 49987500 20.2849 63.7867 -15.7817 63.7867 -31.8489 15.0672 -15.7817 15.0672 -3.68773 GPRESSAVG: 49987500 20.7042 65.2167 -14.9506 61.8617 -31.5171 13.3339 -16.3136 14.6909 -3.55282 TIMING: 49987500 CPU: 78853, 0.00894587/step Wall: 78853, 0.00894587/step, 0.031062 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49987500 1859.9365 10378.4420 6811.9579 94.6869 -67870.2195 -394.2085 0.0000 0.0000 22181.9593 -26937.4454 313.4645 -49119.4047 -26754.8212 312.5240 78.3731 93.6919 311016.9106 -5.0839 -4.7886 LDB: ============= START OF LOAD BALANCING ============== 78856.7 LDB: ============== END OF LOAD BALANCING =============== 78856.7 LDB: =============== DONE WITH MIGRATION ================ 78856.7 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78857.1 LDB: Largest compute 112 load 0.040143 is 13.4% of average load 0.299791 LDB: Average compute 0.011344 is 3.8% of average load 0.299791 LDB: TIME 78857.1 LOAD: AVG 0.299791 MAX 0.325889 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78857.1 LOAD: AVG 0.299791 MAX 0.325889 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78857.1 LOAD: AVG 0.299791 MAX 0.317717 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78857.1 LDB: =============== DONE WITH MIGRATION ================ 78857.1 Info: useSync: 1 useProxySync: 0 PRESSURE: 49988000 218.262 -29.7015 -16.0526 -29.7015 87.8105 -8.70061 -16.0526 -8.70061 348.959 GPRESSURE: 49988000 485.591 -65.0532 59.8794 -142.77 -74.0576 17.8627 202.927 145.043 272.498 PRESSAVG: 49988000 -2.05923 -22.5358 -52.2708 -22.5358 -51.4176 42.6263 -52.2708 42.6263 4.49378 GPRESSAVG: 49988000 -3.16973 -23.3925 -53.3135 -23.3522 -50.1772 40.1761 -50.2451 39.5311 2.50163 TIMING: 49988000 CPU: 78857.5, 0.00894854/step Wall: 78857.5, 0.00894854/step, 0.0298285 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49988000 1852.6029 10356.6110 6857.1146 88.7047 -67799.9737 -713.4705 0.0000 0.0000 22007.1090 -27351.3020 310.9936 -49358.4110 -27188.3585 310.7400 218.3437 228.0104 310122.7227 -16.3277 -16.9484 PRESSURE: 49988500 -160.881 216.427 421.647 216.427 213.724 176.491 421.647 176.491 -156.948 GPRESSURE: 49988500 -149.093 29.911 569.407 108.591 126.519 145.724 328.502 250.181 -48.1044 PRESSAVG: 49988500 51.4418 8.39405 0.973702 8.39405 33.6388 20.2641 0.973702 20.2641 -10.3742 GPRESSAVG: 49988500 49.2013 8.05038 0.473562 10.5571 33.5044 21.1276 -1.04425 23.6175 -7.68166 TIMING: 49988500 CPU: 78861.9, 0.00892144/step Wall: 78861.9, 0.00892144/step, 0.0284991 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49988500 1900.6526 10370.6191 6877.5428 76.8406 -67715.3214 -740.5265 0.0000 0.0000 21905.9067 -27324.2859 309.5634 -49230.1926 -27152.5757 309.7261 -34.7016 -23.5594 309884.6537 24.9021 25.0080 PRESSURE: 49989000 -684.017 -176.523 -349.268 -176.523 -319.167 -46.5211 -349.268 -46.5211 154.948 GPRESSURE: 49989000 -689.961 -57.9687 -216.836 -176.638 -150.4 -72.8617 -248.849 -307.835 4.51007 PRESSAVG: 49989000 -29.6195 42.8215 13.8593 42.8215 0.728151 -92.1205 13.8593 -92.1205 6.20372 GPRESSAVG: 49989000 -29.0065 44.2317 11.4844 44.7544 1.56691 -92.6649 14.9417 -90.4111 4.89407 TIMING: 49989000 CPU: 78866.4, 0.00892824/step Wall: 78866.4, 0.00892824/step, 0.0272807 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49989000 1860.3248 10363.6309 6833.3654 78.1548 -67539.7768 -774.7243 0.0000 0.0000 22076.0635 -27102.9616 311.9680 -49179.0251 -26926.6987 310.3817 -282.7457 -278.6169 309890.0236 -7.5625 -7.5152 LDB: ============= START OF LOAD BALANCING ============== 78871 LDB: ============== END OF LOAD BALANCING =============== 78871 LDB: =============== DONE WITH MIGRATION ================ 78871 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78871.3 LDB: Largest compute 280 load 0.040094 is 13.3% of average load 0.300611 LDB: Average compute 0.011388 is 3.8% of average load 0.300611 LDB: TIME 78871.3 LOAD: AVG 0.300611 MAX 0.321413 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78871.3 LOAD: AVG 0.300611 MAX 0.321413 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78871.3 LOAD: AVG 0.300611 MAX 0.318414 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78871.3 LDB: =============== DONE WITH MIGRATION ================ 78871.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49989500 -16.8571 -353.959 48.7238 -353.959 691.859 -220.165 48.7238 -220.165 31.6856 GPRESSURE: 49989500 224.105 -409.459 110.652 -398.627 559.481 -239.68 163.411 -245.61 13.9611 PRESSAVG: 49989500 -58.8088 94.7448 5.34865 94.7448 16.1524 -24.421 5.34865 -24.421 -10.6154 GPRESSAVG: 49989500 -56.8912 95.1037 6.28253 96.0521 15.791 -25.7466 4.70389 -24.8592 -10.9323 TIMING: 49989500 CPU: 78870.8, 0.00883433/step Wall: 78870.8, 0.00883433/step, 0.0257668 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49989500 1904.4382 10447.7264 6854.1318 99.3947 -67750.6460 -706.5206 0.0000 0.0000 21994.8958 -27156.5797 310.8210 -49151.4755 -26984.6413 311.1990 235.5624 265.8492 309475.6168 -17.7572 -17.3442 WRITING COORDINATES TO DCD FILE AT STEP 49990000 WRITING COORDINATES TO RESTART FILE AT STEP 49990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49990000 -29.7379 37.8077 174.97 37.8077 -585.741 -210.746 174.97 -210.746 -209.987 GPRESSURE: 49990000 -27.5314 -126.012 215.92 -26.5649 -509.393 -193.847 74.5031 -168.322 -245.804 PRESSAVG: 49990000 35.5936 0.991162 12.2631 0.991162 -58.789 -19.2568 12.2631 -19.2568 20.6807 GPRESSAVG: 49990000 33.6556 3.05113 15.4808 0.132187 -58.7526 -18.5504 12.2224 -18.3849 20.2506 TIMING: 49990000 CPU: 78875.3, 0.00889016/step Wall: 78875.3, 0.00889016/step, 0.0246949 hours remaining, 3775.800781 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: 49990000 1885.0319 10192.2261 6842.5869 83.7865 -67721.5347 -730.4318 0.0000 0.0000 21955.0387 -27493.2964 310.2577 -49448.3352 -27316.0947 309.8511 -275.1553 -260.9095 309303.1507 -0.8382 -1.6155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49990000 PRESSURE: 49990500 59.1077 -222.841 -185.172 -222.841 460.619 457.638 -185.172 457.638 267.872 GPRESSURE: 49990500 256.596 -125.233 46.043 -262.524 271.622 438.563 -461.672 503.141 279.244 PRESSAVG: 49990500 -5.35893 13.029 13.1423 13.029 -11.626 49.078 13.1423 49.078 -12.8859 GPRESSAVG: 49990500 -4.15772 13.2814 14.1883 11.6115 -12.5142 50.3177 13.1668 48.9733 -13.6159 TIMING: 49990500 CPU: 78879.7, 0.00891615/step Wall: 78879.7, 0.00891614/step, 0.0235287 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49990500 1860.2311 10403.9845 6790.0896 99.3788 -67617.5304 -783.0226 0.0000 0.0000 21882.9013 -27363.9678 309.2383 -49246.8691 -27192.9557 309.8276 262.5328 269.1541 309013.9446 -9.9569 -10.0959 LDB: ============= START OF LOAD BALANCING ============== 78885.3 LDB: ============== END OF LOAD BALANCING =============== 78885.3 LDB: =============== DONE WITH MIGRATION ================ 78885.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78885.6 LDB: Largest compute 280 load 0.040345 is 13.4% of average load 0.300729 LDB: Average compute 0.011363 is 3.8% of average load 0.300729 LDB: TIME 78885.6 LOAD: AVG 0.300729 MAX 0.328094 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78885.6 LOAD: AVG 0.300729 MAX 0.328094 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78885.6 LOAD: AVG 0.300729 MAX 0.318581 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78885.6 LDB: =============== DONE WITH MIGRATION ================ 78885.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49991000 -177.502 -73.6395 -140.977 -73.6395 -108.305 -98.3954 -140.977 -98.3954 -364.326 GPRESSURE: 49991000 -222.901 -73.7702 -255.873 -189.014 16.4612 -58.9153 -131.322 5.43604 -372.358 PRESSAVG: 49991000 -5.23723 -25.8207 -6.22145 -25.8207 -39.022 15.2832 -6.22145 15.2832 -4.67207 GPRESSAVG: 49991000 -3.92573 -26.2324 -7.21701 -25.4368 -36.8307 14.8945 -7.32472 14.393 -5.04392 TIMING: 49991000 CPU: 78884.2, 0.00902379/step Wall: 78884.2, 0.00902379/step, 0.0225595 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49991000 1828.6604 10200.0852 6861.6410 98.7943 -67409.4874 -896.0629 0.0000 0.0000 21972.3412 -27344.0280 310.5022 -49316.3692 -27174.7067 310.1004 -216.7112 -192.9327 310398.7183 -16.3104 -15.2668 PRESSURE: 49991500 279.276 256.686 71.1011 256.686 111.75 340.222 71.1011 340.222 58.509 GPRESSURE: 49991500 164.668 220.74 -259.829 103.048 306.022 319.039 66.3421 384.96 14.0893 PRESSAVG: 49991500 34.3622 3.02111 -56.128 3.02111 -27.8488 37.3707 -56.128 37.3707 -6.88807 GPRESSAVG: 49991500 32.1762 0.696792 -55.3977 1.55057 -29.6097 37.4156 -56.129 37.7133 -5.88206 TIMING: 49991500 CPU: 78888.7, 0.00894903/step Wall: 78888.7, 0.00894903/step, 0.0211296 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49991500 1873.7803 10490.2038 6781.8319 76.9029 -67887.0491 -609.2086 0.0000 0.0000 21922.3264 -27351.2125 309.7955 -49273.5389 -27182.0817 309.7044 149.8449 161.5932 310178.3020 -0.1249 -1.1052 PRESSURE: 49992000 -52.5807 -138.456 85.5999 -138.456 -16.4718 -251.546 85.5999 -251.546 -679.238 GPRESSURE: 49992000 -65.2186 37.9105 74.5829 -55.0895 98.1879 -216.216 118.489 -291.762 -744.243 PRESSAVG: 49992000 40.799 50.1223 6.21044 50.1223 -18.632 -5.57466 6.21044 -5.57466 -5.33601 GPRESSAVG: 49992000 39.8689 50.5817 5.78074 50.1023 -19.5611 -7.12705 5.66135 -5.02702 -7.42672 TIMING: 49992000 CPU: 78893.1, 0.00888709/step Wall: 78893.1, 0.00888709/step, 0.0197491 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49992000 1880.5840 10319.0189 6851.3118 93.7838 -67699.3100 -737.9705 0.0000 0.0000 21952.0944 -27340.4876 310.2161 -49292.5820 -27162.9731 310.3166 -249.4301 -237.0913 310290.8291 5.6103 4.2937 PRESSURE: 49992500 -305.187 4.49539 -341.789 4.49539 -336.322 16.3858 -341.789 16.3858 14.2198 GPRESSURE: 49992500 -261.64 -13.3918 -425.297 176.331 -510.802 -124.738 -218.992 -125.461 181.892 PRESSAVG: 49992500 46.1902 84.0293 41.9605 84.0293 -46.9721 -0.562626 41.9605 -0.562626 -27.7318 GPRESSAVG: 49992500 47.8212 81.4752 41.3668 82.5622 -46.4539 1.31327 43.1662 -0.86434 -28.6233 TIMING: 49992500 CPU: 78897.6, 0.00895628/step Wall: 78897.6, 0.00895628/step, 0.0186589 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49992500 1862.9584 10399.3100 6888.1539 88.0901 -67771.6300 -739.4659 0.0000 0.0000 21967.6190 -27304.9645 310.4355 -49272.5834 -27130.0455 309.4731 -209.0963 -196.8501 310785.0932 -9.5046 -9.0853 LDB: ============= START OF LOAD BALANCING ============== 78899.6 LDB: ============== END OF LOAD BALANCING =============== 78899.6 LDB: =============== DONE WITH MIGRATION ================ 78899.6 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78899.9 LDB: Largest compute 113 load 0.040920 is 13.6% of average load 0.301270 LDB: Average compute 0.011379 is 3.8% of average load 0.301270 LDB: TIME 78899.9 LOAD: AVG 0.30127 MAX 0.332321 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78899.9 LOAD: AVG 0.30127 MAX 0.332321 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78899.9 LOAD: AVG 0.30127 MAX 0.318212 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78899.9 LDB: =============== DONE WITH MIGRATION ================ 78899.9 Info: useSync: 1 useProxySync: 0 PRESSURE: 49993000 -429.84 -122.649 -267.734 -122.649 113.143 -177.386 -267.734 -177.386 -169.373 GPRESSURE: 49993000 -334.952 -66.9516 -261.746 -43.2615 84.0143 -61.1069 -228.393 -27.5048 -233.154 PRESSAVG: 49993000 61.215 45.9857 19.1159 45.9857 -54.3209 68.6588 19.1159 68.6588 -24.5058 GPRESSAVG: 49993000 60.616 47.3225 19.0619 47.8875 -54.9011 68.3051 19.8155 69.4323 -24.208 TIMING: 49993000 CPU: 78902.1, 0.0088979/step Wall: 78902.1, 0.0088979/step, 0.0173015 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49993000 1923.2617 10298.6384 6827.9271 76.8553 -67603.9334 -769.6818 0.0000 0.0000 22154.0217 -27092.9110 313.0697 -49246.9328 -26918.8440 310.3098 -162.0237 -161.3637 310949.6525 -5.8706 -6.1644 PRESSURE: 49993500 264.591 129.901 16.5741 129.901 252.015 -112.638 16.5741 -112.638 210.955 GPRESSURE: 49993500 332.807 108.222 -100.109 175.091 296.321 -65.8579 -3.56297 24.1873 216.65 PRESSAVG: 49993500 -4.87948 58.9982 -7.66073 58.9982 -46.2883 17.3546 -7.66073 17.3546 -2.44416 GPRESSAVG: 49993500 -4.71575 61.5183 -8.16711 58.9171 -48.6307 18.6329 -7.64416 17.8525 -4.05151 TIMING: 49993500 CPU: 78906.5, 0.00879639/step Wall: 78906.5, 0.00879639/step, 0.0158824 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49993500 1841.5234 10373.4599 6808.0080 95.5676 -67537.5915 -639.5037 0.0000 0.0000 21954.6357 -27103.9006 310.2520 -49058.5363 -26939.4971 310.6703 242.5203 281.9264 311875.4664 -17.8707 -19.1326 PRESSURE: 49994000 -732.687 139.971 -160.374 139.971 -127.085 69.2428 -160.374 69.2428 -447.228 GPRESSURE: 49994000 -686.235 201.534 -54.1815 121.4 -178.448 88.6475 -300.08 32.9222 -354.359 PRESSAVG: 49994000 50.8936 -5.28446 4.86818 -5.28446 -17.4581 43.6992 4.86818 43.6992 26.6545 GPRESSAVG: 49994000 51.491 -4.85342 5.5935 -4.61556 -16.6278 43.0941 5.17479 44.0602 27.0146 TIMING: 49994000 CPU: 78910.9, 0.0087821/step Wall: 78910.9, 0.0087821/step, 0.0146368 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49994000 1902.5806 10338.6265 6854.2932 72.1387 -67438.4161 -733.3639 0.0000 0.0000 21905.4068 -27098.7342 309.5564 -49004.1410 -26923.4232 310.3719 -435.6669 -406.3475 311332.3905 20.0300 20.6259 LDB: ============= START OF LOAD BALANCING ============== 78913.7 LDB: ============== END OF LOAD BALANCING =============== 78913.7 Info: useSync: 1 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78913.7 LDB: ============= START OF LOAD BALANCING ============== 78914 LDB: Largest compute 2557 load 0.040322 is 13.4% of average load 0.300161 LDB: Average compute 0.011347 is 3.8% of average load 0.300161 LDB: TIME 78914 LOAD: AVG 0.300161 MAX 0.320747 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78914 LOAD: AVG 0.300161 MAX 0.320747 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78914 LOAD: AVG 0.300161 MAX 0.317495 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78914 LDB: =============== DONE WITH MIGRATION ================ 78914 Info: useSync: 1 useProxySync: 0 PRESSURE: 49994500 -960.607 -240.197 12.3856 -240.197 -290.719 -62.8762 12.3856 -62.8762 -132.66 GPRESSURE: 49994500 -929.625 -450.921 -3.15036 -234.783 -226.235 -61.7749 -117.957 -26.6096 -157.835 PRESSAVG: 49994500 34.1777 15.9829 50.7424 15.9829 8.8341 37.3573 50.7424 37.3573 -23.8799 GPRESSAVG: 49994500 34.2336 14.8364 50.3977 15.8389 7.74962 38.8493 51.4944 37.6946 -25.6035 TIMING: 49994500 CPU: 78915.3, 0.00880038/step Wall: 78915.3, 0.00880038/step, 0.013445 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49994500 1930.0397 10385.7628 6841.4706 82.0649 -67407.1124 -865.5607 0.0000 0.0000 21797.4220 -27235.9130 308.0304 -49033.3350 -27074.7391 311.5340 -461.3288 -437.8981 310498.4497 6.3773 5.4599 WRITING COORDINATES TO DCD FILE AT STEP 49995000 WRITING COORDINATES TO RESTART FILE AT STEP 49995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49995000 -416.508 4.02054 -222.029 4.02054 -560.655 -72.7637 -222.029 -72.7637 -95.9834 GPRESSURE: 49995000 -231.167 -110.261 -372.167 93.2153 -585.774 138.82 -68.9204 -21.0883 -208.674 PRESSAVG: 49995000 5.73779 4.35403 30.9565 4.35402 -39.053 64.9533 30.9565 64.9533 19.4821 GPRESSAVG: 49995000 7.24586 4.10636 30.942 7.58964 -39.4932 67.1073 30.8162 64.4608 19.1437 TIMING: 49995000 CPU: 78919.7, 0.00884937/step Wall: 78919.7, 0.00884938/step, 0.0122908 hours remaining, 3775.800781 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: 49995000 1876.2281 10398.9275 6840.6188 85.1674 -67752.1334 -623.9084 0.0000 0.0000 21889.7289 -27285.3711 309.3348 -49175.1001 -27104.2167 309.7541 -357.7157 -341.8714 310835.0512 -4.6110 -4.3679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49995000 PRESSURE: 49995500 312.258 212.574 243.409 212.574 146.641 174.371 243.409 174.371 450.982 GPRESSURE: 49995500 168.129 33.2456 309.746 141.632 373.226 304.99 336.516 -37.9908 447.86 PRESSAVG: 49995500 20.5177 47.5215 25.5915 47.5215 -8.66124 87.6001 25.5915 87.6001 1.4298 GPRESSAVG: 49995500 18.8397 46.0735 23.5682 46.0428 -10.0869 85.4763 25.539 88.1911 2.80861 TIMING: 49995500 CPU: 78924.1, 0.00884652/step Wall: 78924.1, 0.00884652/step, 0.0110581 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49995500 1843.7028 10258.2492 6886.1626 83.2387 -67864.5689 -618.9486 0.0000 0.0000 22024.0488 -27388.1155 311.2330 -49412.1642 -27215.4798 310.3699 303.2938 329.7385 310278.5949 4.4287 3.8538 LDB: ============= START OF LOAD BALANCING ============== 78927.8 LDB: ============== END OF LOAD BALANCING =============== 78927.8 LDB: =============== DONE WITH MIGRATION ================ 78927.8 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78928.2 LDB: Largest compute 113 load 0.040920 is 13.6% of average load 0.300415 LDB: Average compute 0.011375 is 3.8% of average load 0.300415 LDB: TIME 78928.2 LOAD: AVG 0.300415 MAX 0.326835 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78928.2 LOAD: AVG 0.300415 MAX 0.326835 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78928.2 LOAD: AVG 0.300415 MAX 0.318217 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78928.2 LDB: =============== DONE WITH MIGRATION ================ 78928.2 Info: useSync: 1 useProxySync: 0 PRESSURE: 49996000 -218.575 -316.162 35.6274 -316.162 -185.144 -93.3698 35.6274 -93.3698 -674.268 GPRESSURE: 49996000 -345.72 -396.978 1.25031 -285.635 -17.9061 -159.183 151.766 -119.689 -718.771 PRESSAVG: 49996000 -13.8938 29.5988 37.9876 29.5988 -11.5826 -28.7002 37.9876 -28.7002 27.1561 GPRESSAVG: 49996000 -17.0321 29.1154 40.5463 28.2751 -12.1561 -30.1856 37.1428 -29.1653 26.2535 TIMING: 49996000 CPU: 78928.5, 0.00885378/step Wall: 78928.5, 0.00885378/step, 0.00983754 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49996000 1839.8665 10242.1727 6884.7729 75.5441 -67733.8318 -709.6430 0.0000 0.0000 21833.8544 -27567.2642 308.5452 -49401.1186 -27399.1278 309.1373 -359.3290 -360.7991 309971.2426 0.5599 -0.9782 PRESSURE: 49996500 -212.232 186.421 -32.0019 186.421 -239.138 -291.921 -32.0019 -291.921 -295.587 GPRESSURE: 49996500 -221.055 -118.322 -87.5329 191.639 -137.01 -329.235 -200.297 -123.324 -277.916 PRESSAVG: 49996500 9.76323 22.8175 -22.1461 22.8175 -17.7181 -21.2745 -22.1461 -21.2745 28.7804 GPRESSAVG: 49996500 11.1545 22.9662 -23.9989 23.9518 -19.4602 -21.1461 -22.7585 -20.135 28.4065 TIMING: 49996500 CPU: 78933, 0.00884561/step Wall: 78933, 0.00884561/step, 0.0085999 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49996500 1873.3950 10334.4006 6874.0571 76.1017 -67602.8965 -677.0200 0.0000 0.0000 21802.6097 -27319.3524 308.1037 -49121.9621 -27150.0219 309.5370 -248.9859 -211.9939 310993.5685 6.9418 6.7003 PRESSURE: 49997000 -599.253 -208.847 155.894 -208.847 -196.608 -143.264 155.894 -143.264 227.102 GPRESSURE: 49997000 -686.125 -169.637 114.959 -245.722 -82.8476 -271.873 150.884 33.5995 152.652 PRESSAVG: 49997000 -75.1152 4.07461 41.4393 4.07461 -30.3802 62.5699 41.4393 62.5699 33.6167 GPRESSAVG: 49997000 -75.9311 3.55552 41.5483 4.78948 -30.6992 63.2577 41.5945 60.962 34.143 TIMING: 49997000 CPU: 78937.4, 0.00883676/step Wall: 78937.4, 0.00883676/step, 0.00736397 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49997000 1825.0417 10411.2562 6867.2041 88.2213 -67481.5225 -816.5793 0.0000 0.0000 21778.6694 -27327.7091 307.7654 -49106.3785 -27157.4905 310.0033 -189.5864 -205.4405 310471.3326 -23.9595 -24.1624 LDB: ============= START OF LOAD BALANCING ============== 78942 LDB: ============== END OF LOAD BALANCING =============== 78942 LDB: =============== DONE WITH MIGRATION ================ 78942 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78942.3 LDB: Largest compute 280 load 0.042610 is 14.2% of average load 0.300250 LDB: Average compute 0.011377 is 3.8% of average load 0.300250 LDB: TIME 78942.3 LOAD: AVG 0.30025 MAX 0.33003 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78942.3 LOAD: AVG 0.30025 MAX 0.33003 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78942.3 LOAD: AVG 0.30025 MAX 0.318084 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78942.3 LDB: =============== DONE WITH MIGRATION ================ 78942.3 Info: useSync: 1 useProxySync: 0 PRESSURE: 49997500 527.299 -293.247 -163.458 -293.247 201.682 -379.496 -163.458 -379.496 -178.985 GPRESSURE: 49997500 412.13 -375.372 -146.547 -397.105 352.233 -296.5 -280.917 -358.805 -159.726 PRESSAVG: 49997500 44.3105 -9.61883 3.9049 -9.61883 -77.2508 -29.5228 3.9049 -29.5228 -11.4786 GPRESSAVG: 49997500 44.664 -10.7529 1.54068 -9.19037 -79.0718 -27.8143 4.29163 -31.4773 -11.2579 TIMING: 49997500 CPU: 78941.8, 0.00892385/step Wall: 78941.8, 0.00892386/step, 0.00619712 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49997500 1780.0932 10246.9516 6884.8412 81.7855 -68009.1692 -433.9893 0.0000 0.0000 22043.1169 -27406.3701 311.5024 -49449.4870 -27236.4003 309.8342 183.3321 201.5457 308927.6447 -14.8063 -15.2219 PRESSURE: 49998000 114.359 -70.1836 -295.601 -70.1836 296.862 256.237 -295.601 256.237 -5.57331 GPRESSURE: 49998000 106.809 -172.923 -261.119 -53.178 340.807 368.158 -115.466 114.359 73.8728 PRESSAVG: 49998000 1.67536 -5.28798 -57.3551 -5.28798 33.6507 -14.8205 -57.3551 -14.8205 12.6946 GPRESSAVG: 49998000 0.841787 -6.09385 -57.2082 -6.83456 34.793 -16.9962 -55.2723 -12.6386 14.0527 TIMING: 49998000 CPU: 78946.3, 0.00898999/step Wall: 78946.3, 0.00898999/step, 0.00499444 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49998000 1855.0928 10339.1197 6825.3923 74.6215 -67719.1006 -821.5103 0.0000 0.0000 22057.9057 -27388.4789 311.7114 -49446.3846 -27206.0505 309.3814 135.2162 173.8296 310023.3880 16.0069 16.5625 PRESSURE: 49998500 -79.5118 -348.118 -34.763 -348.118 206.42 -18.883 -34.763 -18.883 141.525 GPRESSURE: 49998500 155.523 -353.866 -118.698 -269.699 -4.13556 -14.7095 -66.4069 -97.4977 101.142 PRESSAVG: 49998500 -1.56489 -4.66529 -18.4071 -4.66529 -44.4769 20.6706 -18.4071 20.6706 12.1997 GPRESSAVG: 49998500 0.257417 -2.77716 -17.8472 -6.17572 -45.1279 20.9635 -19.5502 20.4734 12.1869 TIMING: 49998500 CPU: 78950.8, 0.00884626/step Wall: 78950.8, 0.00884626/step, 0.00368594 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49998500 1881.0306 10232.0115 6849.8628 81.5509 -67794.4909 -589.3747 0.0000 0.0000 21818.0532 -27521.3568 308.3219 -49339.4099 -27353.2025 309.9365 89.4775 84.1765 311598.9531 -11.2807 -10.8945 LDB: ============= START OF LOAD BALANCING ============== 78956.3 LDB: ============== END OF LOAD BALANCING =============== 78956.3 LDB: =============== DONE WITH MIGRATION ================ 78956.3 Info: useSync: 1 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 78956.6 LDB: Largest compute 109 load 0.039224 is 13.1% of average load 0.299037 LDB: Average compute 0.011325 is 3.8% of average load 0.299037 LDB: TIME 78956.6 LOAD: AVG 0.299037 MAX 0.323637 PROXIES: TOTAL 614 MAXPE 7 MAXPATCH 9 None MEM: 3775.8 MB LDB: TIME 78956.6 LOAD: AVG 0.299037 MAX 0.323637 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: TIME 78956.6 LOAD: AVG 0.299037 MAX 0.314622 PROXIES: TOTAL 1093 MAXPE 15 MAXPATCH 18 RefineTorusLB MEM: 3775.8 MB LDB: ============== END OF LOAD BALANCING =============== 78956.6 LDB: =============== DONE WITH MIGRATION ================ 78956.6 Info: useSync: 1 useProxySync: 0 PRESSURE: 49999000 -88.922 -363.934 165.542 -363.934 463.353 156.036 165.542 156.036 -148.476 GPRESSURE: 49999000 -216.132 -352.621 100.432 -392.104 587.168 279.074 177.51 41.8711 -114.228 PRESSAVG: 49999000 1.76051 36.9853 3.05406 36.9853 -7.71229 47.6252 3.05406 47.6252 6.63719 GPRESSAVG: 49999000 1.69084 37.2809 2.24548 38.8497 -7.35663 48.5473 2.17956 48.102 8.01246 TIMING: 49999000 CPU: 78955.2, 0.00893784/step Wall: 78955.2, 0.00893784/step, 0.00248273 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49999000 1881.0403 10167.7785 6882.1898 79.0710 -68164.4125 -346.0055 0.0000 0.0000 21900.8896 -27599.4490 309.4925 -49500.3385 -27430.3704 308.3788 75.3183 85.6026 311729.2021 0.2285 0.7822 PRESSURE: 49999500 -916.306 44.3304 -154.609 44.3304 138.278 107.935 -154.609 107.935 -171.778 GPRESSURE: 49999500 -634.724 21.746 -93.7439 39.6541 77.1592 109.629 -291.526 25.788 -292.632 PRESSAVG: 49999500 -20.4815 18.8561 61.2753 18.8561 16.9979 25.0551 61.2753 25.0551 -14.7722 GPRESSAVG: 49999500 -18.4083 19.7118 59.7956 19.3162 14.9786 25.2665 62.671 26.0668 -14.4743 TIMING: 49999500 CPU: 78959.7, 0.00886095/step Wall: 78959.7, 0.00886095/step, 0.00123069 hours remaining, 3775.800781 MB of memory in use. ENERGY: 49999500 1851.4390 10165.4687 6856.3482 83.7444 -67717.1626 -611.2029 0.0000 0.0000 21870.6620 -27500.7032 309.0654 -49371.3652 -27324.4335 308.0946 -316.6021 -283.3991 311933.8829 -6.0853 -5.9680 PRESSURE: 50000000 -198.874 54.539 -38.7007 54.539 -710.379 -193.822 -38.7007 -193.822 -169.129 GPRESSURE: 50000000 -372.356 -193.956 111.75 -59.6034 -574.228 -15.6776 -97.2125 -249.528 -95.0743 PRESSAVG: 50000000 -48.9701 15.9133 39.6446 15.9133 15.2257 50.1166 39.6446 50.1166 -4.54778 GPRESSAVG: 50000000 -48.7145 15.833 39.895 17.3158 16.2479 50.8421 39.2124 48.3797 -5.16545 TIMING: 50000000 CPU: 78964.1, 0.00884661/step Wall: 78964.1, 0.00884661/step, 0 hours remaining, 3775.800781 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: 50000000 1832.5435 10224.0616 6881.7321 86.6681 -67981.0420 -570.6848 0.0000 0.0000 21947.9537 -27578.7678 310.1576 -49526.7215 -27404.1103 308.7643 -359.4608 -347.2193 311152.7850 -12.7641 -12.5440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000000 WRITING COORDINATES TO DCD FILE AT STEP 50000000 WRITING COORDINATES TO RESTART FILE AT STEP 50000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 50000000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 50000000 CLOSING COORDINATE DCD FILE WRITING VELOCITIES TO OUTPUT FILE AT STEP 50000000 ==================================================== WallClock: 78966.132812 CPUTime: 78966.132812 Memory: 3775.800781 MB End of program Application 6263642 resources: utime ~10059826s, stime ~48177s, Rss ~47752, inblocks ~596186, outblocks ~7032946